[Terms]
chebi:6360				Lactupicrin		Lactupicrin	C23H22O7	InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1	CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3[C@H](C1)OC(=O)Cc1ccc(O)cc1)C(CO)=CC2=O	UMVSOHBRAQTGQI-XGARDCMYSA-N	410.417		chebi:37667		cas	65725-11-3;	;kegg	C09490;	;knapsack	C00003312;	;formula	C23H22O7
chebi:96293				3-(2-fluorophenyl)-1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)NC3=CC=CC=C3F)C)[C@H](C)CO	C27H34FN3O5S	ZRJLNIRQYSTGIF-FHAGJXEFSA-N	InChI=1S/C27H34FN3O5S/c1-5-6-7-10-21-13-14-26-24(15-21)36-25(19(2)16-31(20(3)18-32)37(26,34)35)17-30(4)27(33)29-23-12-9-8-11-22(23)28/h8-9,11-15,19-20,25,32H,5-6,16-18H2,1-4H3,(H,29,33)/t19-,20-,25+/m1/s1	531.641				lincs	LSM-7672;	;formula	C27H34FN3O5S
chebi:102700				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		IMICHJYMUCZKDW-YXOQKGKWSA-N	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CN=CC=C5	C28H27F3N4O5	InChI=1S/C28H27F3N4O5/c29-28(30,31)17-3-5-18(6-4-17)34-27(38)35-19-7-8-23-21(10-19)22-11-20(39-24(15-36)26(22)40-23)12-25(37)33-14-16-2-1-9-32-13-16/h1-10,13,20,22,24,26,36H,11-12,14-15H2,(H,33,37)(H2,34,35,38)/t20-,22+,24-,26-/m0/s1	556.534				lincs	LSM-14047;	;formula	C28H27F3N4O5
chebi:89832				Methyl 3-methylbutanoate		C6H12O2	Methyl isopentanoate	InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3	Methyl isovalerate	FEMA 2753	116.159	OQAGVSWESNCJJT-UHFFFAOYSA-N	3-Methylbutanoic acid methyl ester	Methyl isovalerianate	CC(C)CC(=O)OC	3-Methyl-2-oxobutanoic acid	Methyl 3-methylbutyrate	methyl 3-methylbutanoate	Methyl isovalerate [UN2400] [Flammable liquid]	Butanoic acid, 3-methyl-, methyl ester	Isovaleric acid, methyl ester		chebi:35748		cas	556-24-1;	;hmdb	HMDB30027;	;pmid	23454028;	;formula	C6H12O2
chebi:96191				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid (phenylmethyl) ester		473.566	C24H35N5O5	STPKXVJXGDPGFM-XQBPLPMBSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OCC3=CC=CC=C3)N=N2)[C@@H](C)CO	InChI=1S/C24H35N5O5/c1-18-12-29(19(2)15-30)23(31)10-7-11-28-13-21(25-26-28)17-33-22(18)14-27(3)24(32)34-16-20-8-5-4-6-9-20/h4-6,8-9,13,18-19,22,30H,7,10-12,14-17H2,1-3H3/t18-,19+,22-/m1/s1		chebi:24995		lincs	LSM-7570;	;formula	C24H35N5O5
chebi:17619		chebi:1766	chebi:11933	chebi:20288		4-(3-methylbut-2-enyl)-L-tryptophan		CC(C)=CCc1cccc2[nH]cc(C[C@H](N)C(O)=O)c12	MZSPRSJAOSKAAT-ZDUSSCGKSA-N	4-(3-methylbut-2-en-1-yl)-L-tryptophan	InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/t13-/m0/s1	C16H20N2O2	4-(3-Methylbut-2-enyl)-L-tryptophan	272.34228	4-(3-methylbut-2-enyl)-L-tryptophan		chebi:83822		kegg	C04290;	;formula	C16H20N2O2
chebi:97379				N-[(2R,3S)-4-[(4-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide		C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@H](CN(C)C(=O)C2=NC=CN=C2)OC	484.999	C21H29ClN4O5S	FDINZZIDFRBVPX-FTRWYGJKSA-N	InChI=1S/C21H29ClN4O5S/c1-15(20(31-4)13-25(3)21(28)19-11-23-9-10-24-19)12-26(16(2)14-27)32(29,30)18-7-5-17(22)6-8-18/h5-11,15-16,20,27H,12-14H2,1-4H3/t15-,16-,20-/m0/s1		chebi:35358		lincs	LSM-8758;	;formula	C21H29ClN4O5S
chebi:95012				3-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methyl-7-indolyl]-N-[(4,5-dichloro-2-thiophenyl)sulfonyl]-2-propenamide		BFBTVZNKWXWKNZ-UHFFFAOYSA-N	InChI=1S/C23H15Cl4FN2O3S2/c1-12-10-30(11-14-2-4-15(24)7-18(14)25)22-13(6-16(28)8-17(12)22)3-5-20(31)29-35(32,33)21-9-19(26)23(27)34-21/h2-10H,11H2,1H3,(H,29,31)	592.320	CC1=CN(C2=C(C=C(C=C12)F)C=CC(=O)NS(=O)(=O)C3=CC(=C(S3)Cl)Cl)CC4=C(C=C(C=C4)Cl)Cl	C23H15Cl4FN2O3S2				lincs	LSM-6241;	;formula	C23H15Cl4FN2O3S2
chebi:80355				Blue pigment		C10H6N2O6	OC1=C/C(C(=O)NC1=O)=C1/C=C(O)C(=O)NC1=O	250.16440	InChI=1S/C10H6N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H,11,15,17)(H,12,16,18)/b4-3+	JUTQRXXDIORLET-ONEGZZNKSA-N		chebi:35356		kegg	C16152;	;formula	C10H6N2O6
chebi:87468				benzo scarlet 4BNS		938.80200	ARFFDLGGWDRGGT-UHFFFAOYSA-K	benzo fast scarlet 4BEN	amyloid red	trisodium 4-hydroxy-7-[({5-hydroxy-6-[(3-methoxyphenyl)diazenyl]-7-sulfonatonaphthalen-2-yl}carbamoyl)amino]-3-[(6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate	C.I. 29200	C38H25N6Na3O13S3	[Na+].[Na+].[Na+].COc1cccc(c1)N=Nc1c(O)c2ccc(NC(=O)Nc3ccc4c(O)c(N=Nc5ccc6cc(ccc6c5)S([O-])(=O)=O)c(cc4c3)S([O-])(=O)=O)cc2cc1S([O-])(=O)=O	direct red 72	InChI=1S/C38H28N6O13S3.3Na/c1-57-28-4-2-3-26(19-28)41-43-34-32(59(51,52)53)17-22-14-24(8-11-30(22)36(34)45)39-38(47)40-25-9-12-31-23(15-25)18-33(60(54,55)56)35(37(31)46)44-42-27-7-5-21-16-29(58(48,49)50)10-6-20(21)13-27;;;/h2-19,45-46H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3				formula	C38H25N6Na3O13S3
chebi:115583				3,5-dimethyl-N-[2-(methylthio)phenyl]-4-isoxazolecarboxamide		C13H14N2O2S	CC1=C(C(=NO1)C)C(=O)NC2=CC=CC=C2SC	MZTXHSDLDYVFIW-UHFFFAOYSA-N	262.329	InChI=1S/C13H14N2O2S/c1-8-12(9(2)17-15-8)13(16)14-10-6-4-5-7-11(10)18-3/h4-7H,1-3H3,(H,14,16)				lincs	LSM-27040;	;formula	C13H14N2O2S
chebi:61011				all-trans-decaprenyl diphosphate		FSCYHDCTHRVSKN-CMVHWAPMSA-N	859.14530	(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl trihydrogen diphosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O	InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+	C50H84O7P2		chebi:55337	chebi:53043		kegg	C17432;	;formula	C50H84O7P2
chebi:117866				N-[(3S,9S,10S)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C35H52N4O6	ZMTJRORPEDZKCY-ACIRYHQQSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	InChI=1S/C35H52N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-34(42)28-14-8-7-9-15-28)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)33(41)16-12-19-37(4)5/h7-9,14-15,17-18,21,25-27,32,40H,10-13,16,19-20,22-24H2,1-6H3,(H,36,42)/t25-,26+,27-,32+/m0/s1	624.812		chebi:24995		lincs	LSM-29315;	;formula	C35H52N4O6
chebi:91552				4-[(1R)-1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl]phenol		301.381	C18H23NO3	InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3/t13?,14?,18-/m0/s1	CC(COC1=CC=CC=C1)NC(C)[C@@H](C2=CC=C(C=C2)O)O	BMUKKTUHUDJSNZ-JRSKDTKFSA-N				lincs	LSM-1346;	;formula	C18H23NO3
chebi:129949				(1S,5R)-6-(2-methylphenyl)sulfonyl-7-[4-(3-pyridinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		CC1=CC=CC=C1S(=O)(=O)N2[C@@H]3CNC[C@H]2C3C4=CC=C(C=C4)C5=CN=CC=C5	HVABUQNFVHORBC-TYABSZSSSA-N	InChI=1S/C23H23N3O2S/c1-16-5-2-3-7-22(16)29(27,28)26-20-14-25-15-21(26)23(20)18-10-8-17(9-11-18)19-6-4-12-24-13-19/h2-13,20-21,23,25H,14-15H2,1H3/t20-,21+,23?	C23H23N3O2S	405.515				lincs	LSM-41500;	;formula	C23H23N3O2S
chebi:3013		chebi:615239		bendroflumethiazide		6-trifluoromethyl-3-benzyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide	bendroflumethiazidum	bendrofluazide	benzhydroflumethiazide	421.41500	+--3-benzyl-3,4-dihydro-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide	InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)	bendroflumethiazide	NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F	HDWIHXWEUNVBIY-UHFFFAOYSA-N	3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide	Bendroflumethiazide	C15H14F3N3O4S2	bendroflumetiazida		chebi:35358		wikipedia	Bendroflumethiazide;	;beilstein	373316;	;lincs	LSM-1816;	;kegg	D00650	C07758;	;formula	C15H14F3N3O4S2	421.41500;	;drugbank	DB00436;	;cas	73-48-3;	;patent	US3392168	GB863474;	;reaxys	373316;	;pmid	19056282
chebi:90304				TG101209		C1(=CC=CC(=C1)NC2=NC(=NC=C2C)NC3=CC=C(C=C3)N4CCN(CC4)C)S(NC(C)(C)C)(=O)=O	509.669	TG 101209	C26H35N7O2S	N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide	InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)	JVDOKQYTTYUYDV-UHFFFAOYSA-N	TG-101209		chebi:35358		pmid	17541402	21325979	20652971	26227742;	;formula	C26H35N7O2S;	;reaxys	12903888
chebi:9435				Temazepam		300.740	Temazepam	Restoril (TN)	C16H13ClN2O2	SEQDDYPDSLOBDC-UHFFFAOYSA-N	CN1c2ccc(Cl)cc2C(=NC(O)C1=O)c1ccccc1	InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3				cas	846-50-4;	;kegg	D00370	C07125;	;formula	C16H13ClN2O2
chebi:51645				benzeneboronic acid cyclic [(p-chlorophenoxy)methyl]ethylene ester		Clc1ccc(OCC2COB(O2)c2ccccc2)cc1	XSLLVTCJWSNEBR-UHFFFAOYSA-N	C15H14BClO3	InChI=1S/C15H14BClO3/c17-13-6-8-14(9-7-13)18-10-15-11-19-16(20-15)12-4-2-1-3-5-12/h1-9,15H,10-11H2	Benzeneboronic acid, cyclic ((p-chlorophenoxy)methyl)ethylene ester	4-((p-chlorophenoxy)methyl)-2-phenyl-1,3-dioxa-2-boracyclopentane	4-[(4-chlorophenoxy)methyl]-2-phenyl-1,3,2-dioxaborolane	288.53356		chebi:35618		cas	2170-24-3;	;beilstein	551982;	;formula	C15H14BClO3
chebi:75889				alpha-D-rhamnoside		alpha-D-rhamnopyranosides	alpha-D-rhamnosides	alpha-D-rhamnopyranoside	163.14850	C[C@H]1O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]1O	C6H11O5R				formula	C6H11O5R
chebi:5764				hordenine		CN(C)CCc1ccc(O)cc1	InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3	N,N-Dimethyl-2-(4-hydroxyphenyl)ethylamine	4-[2-(Dimethylamino)ethyl]phenol	p-(2-Dimethylaminoethyl)phenol	Hordenine	165.23224	C10H15NO	N,N-Dimethyltyramine	N,N-Dimethyl-4-hydroxy-beta-phenethylamine	KUBCEEMXQZUPDQ-UHFFFAOYSA-N	4-[2-(dimethylamino)ethyl]phenol				cas	539-15-1;	;kegg	C06199;	;knapsack	C00001417;	;formula	C10H15NO
chebi:16968		chebi:18957	chebi:562	chebi:11183		1,8-diazacyclotetradecane-2,9-dione		1,8-diazacyclotetradecane-2,9-dione	HERSSAVMHCMYSQ-UHFFFAOYSA-N	InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15)	1,8-Diazacyclotetradecane-2,9-dione	O=C1CCCCCNC(=O)CCCCCN1	226.31536	C12H22N2O2		chebi:17087		kegg	C04277;	;formula	C12H22N2O2
chebi:89288				PC(20:3(8Z,11Z,14Z)/20:0)		InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,26,28,46H,6-13,15,17-19,21,23-25,27,29-45H2,1-5H3/b16-14-,22-20-,28-26-/t46-/m1/s1	(2-{[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-(icosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	PC aa C40:3	GPCho(20:3n6/20:0)	Lecithin	1-Homo-gamma-linolenoyl-2-arachidonyl-sn-glycero-3-phosphocholine	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	NMVCKDUPYAOXCG-XGEOKNOUSA-N	C48H90NO8P	GPCho(20:3/20:0)	PC(20:3w6/20:0)	Phosphatidylcholine(20:3/20:0)	Phosphatidylcholine(20:3n6/20:0)	PC(20:3n6/20:0)	GPCho(20:3w6/20:0)	Phosphatidylcholine(20:3w6/20:0)	PC(40:3)	Phosphatidylcholine(40:3)	PC(20:3/20:0)	GPCho(40:3)	840.206	1-Homo-g-linolenoyl-2-arachidonyl-sn-glycero-3-phosphocholine		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08406;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C48H90NO8P;	;pmid	24023812
chebi:64557				trans-sinapyl alcohol		COc1cc(cc(OC)c1O)\\C=C\\CO	4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol	(E)-sinapyl alcohol	210.22650	Sinapoyl alcohol	InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+	C11H14O4	LZFOPEXOUVTGJS-ONEGZZNKSA-N		chebi:28813		cas	537-33-7;	;kegg	C02325;	;formula	C11H14O4;	;agr	IND43654461;	;pmid	12659499;	;knapsack	C00002778;	;reaxys	3084126
chebi:85103				phenyl isothiocyanate		QKFJKGMPGYROCL-UHFFFAOYSA-N	Isothiocyanic acid phenyl ester	Benzene-1-isothiocyanate	135.18600	InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H	C7H5NS	isothiocyanatobenzene	Phenylsenfoel	S=C=Nc1ccccc1	PITC	Phenyl mustard oil				cas	103-72-0;	;pmid	24852536	22974327	24628280	25532938;	;formula	C7H5NS;	;reaxys	471392
chebi:121295				3-(2-ethylhexyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-2-sulfanylidene-4-thiazolidinone		CCCCC(CC)CN1C(=O)C(=CC2=C(NN=C2)C3=CC=CC=C3)SC1=S	InChI=1S/C21H25N3OS2/c1-3-5-9-15(4-2)14-24-20(25)18(27-21(24)26)12-17-13-22-23-19(17)16-10-7-6-8-11-16/h6-8,10-13,15H,3-5,9,14H2,1-2H3,(H,22,23)	399.576	C21H25N3OS2	YJSQRVMSMGLJJR-UHFFFAOYSA-N				lincs	LSM-32738;	;formula	C21H25N3OS2
chebi:119134				1-(4-fluorophenyl)-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea		C1COCCN1C(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)NC3=CC=C(C=C3)F	TXBZUYXXZRGZTP-GVDBMIGSSA-N	393.410	C19H24FN3O5	InChI=1S/C19H24FN3O5/c20-13-1-3-14(4-2-13)21-19(26)22-16-6-5-15(28-17(16)12-24)11-18(25)23-7-9-27-10-8-23/h1-6,15-17,24H,7-12H2,(H2,21,22,26)/t15-,16+,17+/m0/s1				lincs	LSM-30583;	;formula	C19H24FN3O5
chebi:52560				phlorin		C20H16N4	312.36780	InChI=1S/C20H16N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-11,21,23-24H,12H2/b13-9-,14-10-,17-11-	IQDRAVRWQIIASA-VZPOTTSCSA-N	5,22-dihydroporphyrin	C1c2ccc(\\C=C3\\C=CC(C=c4ccc(=Cc5ccc1[nH]5)[nH]4)=N\\3)[nH]2				cas	26660-92-4;	;formula	C20H16N4
chebi:73421				Asn-Gln		L-asparaginyl-L-glutamine	InChI=1S/C9H16N4O5/c10-4(3-7(12)15)8(16)13-5(9(17)18)1-2-6(11)14/h4-5H,1-3,10H2,(H2,11,14)(H2,12,15)(H,13,16)(H,17,18)/t4-,5-/m0/s1	L-Asn-L-Gln	QCWJKJLNCFEVPQ-WHFBIAKZSA-N	N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O	260.24710	NQ	N-Q	C9H16N4O5		chebi:46761		hmdb	HMDB28729;	;reaxys	2388358;	;formula	C9H16N4O5
chebi:118262				2-chloro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-propyl-1-triazolyl)ethyl]-3-oxanyl]benzenesulfonamide		InChI=1S/C19H27ClN4O4S/c1-2-5-14-12-24(23-21-14)11-10-15-8-9-17(18(13-25)28-15)22-29(26,27)19-7-4-3-6-16(19)20/h3-4,6-7,12,15,17-18,22,25H,2,5,8-11,13H2,1H3/t15-,17-,18-/m0/s1	442.962	C19H27ClN4O4S	PYJMYSQFCOCJMQ-SZMVWBNQSA-N	CCCC1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3Cl				lincs	LSM-29711;	;formula	C19H27ClN4O4S
chebi:117219				2-methyl-N-[(5-methyl-2-furanyl)methylideneamino]-3-furancarboxamide		JXBRZSRQCRXUML-UHFFFAOYSA-N	InChI=1S/C12H12N2O3/c1-8-3-4-10(17-8)7-13-14-12(15)11-5-6-16-9(11)2/h3-7H,1-2H3,(H,14,15)	232.236	C12H12N2O3	CC1=CC=C(O1)C=NNC(=O)C2=C(OC=C2)C		chebi:36055		lincs	LSM-28668;	;formula	C12H12N2O3
chebi:79412				9-Fluoro-11beta-hydroxy-16beta-methylandrosta-1,4-diene-3,17-dione		InChI=1S/C20H25FO3/c1-11-8-15-14-5-4-12-9-13(22)6-7-19(12,3)20(14,21)16(23)10-18(15,2)17(11)24/h6-7,9,11,14-16,23H,4-5,8,10H2,1-3H3/t11-,14-,15-,16-,18-,19-,20-/m0/s1	IZLVPOBNINIXJM-BUMFJRDRSA-N	332.40910	C20H25FO3	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C1=O				cas	3109-01-1;	;kegg	C14885;	;formula	C20H25FO3
chebi:15863		chebi:20291	chebi:1768	chebi:11934		4-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-D-galacturonic acid		C12H16O12	InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4+,5+,6+,7+,8-,11?,12-/m0/s1	4-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactopyranuronic acid	4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate	OC1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O	4-(4-deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonic acid	LLVVMXFNKAHVEZ-HFKJOTJWSA-N	352.24820		chebi:35333		kegg	G10586	C04733;	;formula	C12H16O12
chebi:57804				L-serine phosphoethanolamine dizwitterion		UQDJGEHQDNVPGU-BYPYZUCNSA-N	L-serine phosphoethanolamine zwitterion	(2S)-2-ammonio-3-{[(2-ammonioethoxy)phosphinato]oxy}propanoate	InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1	(2S)-2-azaniumyl-3-{[(2-azaniumylethoxy)phosphinato]oxy}propanoate	L-serine-phosphoethanolamine	[NH3+]CCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O	C5H13N2O6P	228.14030				formula	C5H13N2O6P
chebi:125200				(2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxo-1-prop-2-enyl-5-spiro[indole-3,2'-oxolane]yl]-2-hydroxypropanamide		450.577	InChI=1S/C22H31FN2O5Si/c1-6-10-25-17-8-7-15(24-20(28)14(3)27)12-16(17)22(21(25)29)13(2)19(31(4,5)23)18(30-22)9-11-26/h6-8,12-14,18-19,26-27H,1,9-11H2,2-5H3,(H,24,28)/t13-,14-,18+,19-,22+/m0/s1	QAFVVOSMYGJBPZ-KBSAFBKOSA-N	C[C@H]1[C@@H]([C@H](O[C@@]12C3=C(C=CC(=C3)NC(=O)[C@H](C)O)N(C2=O)CC=C)CCO)[Si](C)(C)F	C22H31FN2O5Si				lincs	LSM-36667;	;formula	C22H31FN2O5Si
chebi:88315				(R)-nefopam hydrochloride		C17H20ClNO	(1R)-5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine hydrochloride	CNNVSINJDJNHQK-UNTBIKODSA-N	Cl.C1N(CCO[C@@H](C=2C1=CC=CC2)C=3C=CC=CC3)C	289.800	InChI=1S/C17H19NO.ClH/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18;/h2-10,17H,11-13H2,1H3;1H/t17-;/m1./s1	(R)-3,4,5,6-Tetrahydro-5-methyl-1-phenyl-1H-2,5-benzoxazocine hydrochloride	(1R)-5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-5-ium chloride				cas	53625-25-5;	;reaxys	28460737;	;formula	C17H20ClNO
chebi:73047				(2E,4Z)-decadienoylcarnitine		3-[(2E,4Z)-deca-2,4-dienoyloxy]-4-(trimethylazaniumyl)butanoate	C17H29NO4	311.41650	InChI=1S/C17H29NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h9-12,15H,5-8,13-14H2,1-4H3/b10-9-,12-11+	CCCCC\\C=C/C=C/C(=O)OC(CC([O-])=O)C[N+](C)(C)C	cis-4-trans-2-decadienoylcarnitine	3-[(2E,4Z)-deca-2,4-dienoyloxy]-4-(trimethylammonio)butanoate	URTBCBICNCMCPB-XAZJVICWSA-N		chebi:33308	chebi:17387		pmid	23315938;	;formula	C17H29NO4
chebi:124828				4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C28H38N4O6	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@H](C)CO	InChI=1S/C28H38N4O6/c1-17(2)29-28(37)30-22-10-11-24-23(12-22)26(34)32(19(4)16-33)13-18(3)25(38-24)15-31(5)14-20-6-8-21(9-7-20)27(35)36/h6-12,17-19,25,33H,13-16H2,1-5H3,(H,35,36)(H2,29,30,37)/t18-,19-,25-/m1/s1	IVCWXLSTMUVHLA-MPCDZSKCSA-N	526.626		chebi:22723		lincs	LSM-36270;	;formula	C28H38N4O6
chebi:70877				N-(2-hydroxyhexadecanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine		C38H77N2O7P	CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	InChI=1S/C38H77N2O7P/c1-7-8-9-10-11-12-13-14-17-21-24-27-30-37(42)38(43)39-35(33-47-48(44,45)46-32-31-40(4,5)6)36(41)29-26-23-20-18-15-16-19-22-25-28-34(2)3/h26,29,34-37,41-42H,7-25,27-28,30-33H2,1-6H3,(H-,39,43,44,45)/b29-26+/t35-,36+,37?/m0/s1	705.00090	YLMSHWFIQYRUBW-MBYSPJHZSA-N		chebi:70775		formula	C38H77N2O7P
chebi:119989				4-[(4-chlorophenyl)hydrazo]-5-methyl-3-pyrazolone		C10H9ClN4O	236.658	InChI=1S/C10H9ClN4O/c1-6-9(10(16)15-12-6)14-13-8-4-2-7(11)3-5-8/h2-5,13H,1H3,(H,14,15,16)	CC1=C(C(=O)N=N1)NNC2=CC=C(C=C2)Cl	CRYHRTAQLCEOEN-UHFFFAOYSA-N				lincs	LSM-31432;	;formula	C10H9ClN4O
chebi:124957				[(3aS,4S,9bS)-1-(3-methoxyphenyl)sulfonyl-5-methyl-8-[2-(3-pyridinyl)ethynyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		XFZXYNJZDQRLIG-RNJDCESWSA-N	CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C#CC4=CN=CC=C4)S(=O)(=O)C5=CC=CC(=C5)OC)CO	InChI=1S/C27H27N3O4S/c1-29-25-11-10-19(8-9-20-5-4-13-28-17-20)15-24(25)27-23(26(29)18-31)12-14-30(27)35(32,33)22-7-3-6-21(16-22)34-2/h3-7,10-11,13,15-17,23,26-27,31H,12,14,18H2,1-2H3/t23-,26+,27-/m0/s1	489.588	C27H27N3O4S				lincs	LSM-36416;	;formula	C27H27N3O4S
chebi:90434				phosphatidylserine(18:0/18:2)		PS(18:0/18:2)	[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*	C42H78NO10P	788.0432		chebi:11750		formula	C42H78NO10P
chebi:112746				5-[(1-cyclohexyl-2,5-dimethyl-3-pyrrolyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione		YBBPQSODVBZFET-UHFFFAOYSA-N	InChI=1S/C18H23N3O2S/c1-11-9-13(12(2)21(11)14-7-5-4-6-8-14)10-15-16(22)19-18(24)20(3)17(15)23/h9-10,14H,4-8H2,1-3H3,(H,19,22,24)	C18H23N3O2S	CC1=CC(=C(N1C2CCCCC2)C)C=C3C(=O)NC(=S)N(C3=O)C	345.461				lincs	LSM-24156;	;formula	C18H23N3O2S
chebi:36196				tomatidane		[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@]1(CC[C@H](C)CN1)O2	(22S,25S)-spirosolane	InChI=1S/C27H45NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24,28H,5-16H2,1-4H3/t17-,18-,19?,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1	KOZCINYDCJVLDW-LWXZRZDISA-N	399.65234	(22S,25S)-tomatanine	C27H45NO		chebi:36189		formula	C27H45NO
chebi:46669				L-threosone		C4H6O4	QIWGRQHMGMSMQJ-BYPYZUCNSA-N	[H][C@](O)(CO)C(=O)C=O	InChI=1S/C4H6O4/c5-1-3(7)4(8)2-6/h1,4,6,8H,2H2/t4-/m0/s1	118.08804	(3S)-3,4-dihydroxy-2-oxobutanal	(S)-3,4-dihydroxy-2-oxobutyraldehyde				beilstein	6711649;	;formula	C4H6O4
chebi:66277				triptonine B		961.91170	C45H55NO22	COC(=O)CC1C(=O)CCC(C)C(=O)O[C@@H]2[C@@H]3[C@@H](OC(C)=O)[C@@]45O[C@@]3(C)COC(=O)c3cnccc3C(C)C(C)(O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(COC1=O)[C@@H]2OC(C)=O)[C@]5(C)O	GSBZVVMZYQMZBG-XMOOUNKUSA-N	InChI=1S/C45H55NO22/c1-19-11-12-28(51)26(15-29(52)59-10)38(54)61-18-44-35(64-23(5)49)31(66-37(19)53)30-33(63-22(4)48)45(44)43(9,58)34(32(62-21(3)47)36(44)65-24(6)50)67-40(56)42(8,57)20(2)25-13-14-46-16-27(25)39(55)60-17-41(30,7)68-45/h13-14,16,19-20,26,30-36,57-58H,11-12,15,17-18H2,1-10H3/t19?,20?,26?,30-,31-,32+,33-,34+,35-,36+,41+,42?,43+,44-,45+/m1/s1		chebi:25248	chebi:63944	chebi:37668	chebi:47622		cas	168009-85-6;	;reaxys	8305955;	;formula	C45H55NO22;	;pmid	10757718
chebi:124327				N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		IVVQQSAIPXBTJQ-QYWGDWMGSA-N	C23H33N7O4	471.554	InChI=1S/C23H33N7O4/c1-15-9-30(16(2)13-31)23(33)19-8-18(25-22(32)12-29-14-24-26-27-29)6-7-20(19)34-21(15)11-28(3)10-17-4-5-17/h6-8,14-17,21,31H,4-5,9-13H2,1-3H3,(H,25,32)/t15-,16-,21-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO				lincs	LSM-35769;	;formula	C23H33N7O4
chebi:130354				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C31H41F3N4O5/c1-21-17-38(22(2)20-39)30(41)26-16-25(35-29(40)10-11-37-12-14-42-15-13-37)8-9-27(26)43-28(21)19-36(3)18-23-4-6-24(7-5-23)31(32,33)34/h4-9,16,21-22,28,39H,10-15,17-20H2,1-3H3,(H,35,40)/t21-,22-,28-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	C31H41F3N4O5	606.677	FBDVMTHRQHSDLA-VPYPWEPUSA-N				lincs	LSM-41903;	;formula	C31H41F3N4O5
chebi:2962				kresoxim-methyl		C18H19NO4	313.34780	methyl (E)-methoxyimino[alpha-(o-tolyloxy)-o-tolyl]acetate	ZOTBXTZVPHCKPN-HTXNQAPBSA-N	BAS 490 F	Methyl (E)-alpha-(methoxyimino)-2-((2-methylphenoxy)methyl)benzeneacetate	methyl (2E)-(methoxyimino){2-[(2-methylphenoxy)methyl]phenyl}acetate	InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+	methyl (alphaE)-alpha-(methoxyimino)-2-[(2-methylphenoxy)methyl]benzeneacetate	CO\\N=C(\\C(=O)OC)c1ccccc1COc1ccccc1C		chebi:36816	chebi:35618	chebi:25248		pesticides	kresoxim-methyl;	;kegg	C11017;	;formula	C18H19NO4;	;cas	143390-89-0;	;pmid	23197469	24061350	24936710	24611510	24997920	23452212	23277369	24210350;	;reaxys	8330581
chebi:57543				3-(uracil-1-yl)-L-alanine zwitterion		FACUYWPMDKTVFU-BYPYZUCNSA-N	C7H9N3O4	[NH3+][C@@H](Cn1ccc(=O)[nH]c1=O)C([O-])=O	199.16410	(2S)-2-azaniumyl-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoate	InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1	(2S)-2-azaniumyl-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoate				formula	C7H9N3O4
chebi:34606				caldarchaeol		Caldarchaeol	VMHUDYKDOMRJOK-OQSFCRMUSA-N	InChI=1S/C86H172O6/c1-69-29-17-33-73(5)41-25-49-81(13)57-61-89-67-85(65-87)91-63-59-83(15)52-28-44-76(8)36-20-32-72(4)40-24-48-80(12)56-54-78(10)46-22-38-70(2)30-18-34-74(6)42-26-50-82(14)58-62-90-68-86(66-88)92-64-60-84(16)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-53-77(9)45-21-37-69/h69-88H,17-68H2,1-16H3/t69-,70-,71-,72-,73+,74+,75+,76+,77-,78-,79-,80-,81+,82+,83+,84+,85?,86?/m1/s1	C86H172O6	1302.286	C[C@H]1CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(CO)COCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(CO)COCC[C@@H](C)CCC1		chebi:37812		kegg	C13872;	;formula	C86H172O6
chebi:77800				2'-hydroxydaidzein(1-)		2'-hydroxydaidzein	C15H9O5	3-(2,4-dihydroxyphenyl)-4-oxo-4H-chromen-7-olate	269.22950	ZCTNPCRBEWXCGP-UHFFFAOYSA-M	Oc1ccc(c(O)c1)-c1coc2cc([O-])ccc2c1=O	InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H/p-1				pmid	15013012	2306102	9790908;	;formula	C15H9O5
chebi:108761				1-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	541.683	SKOKKYKZTHPAKC-OSWQYVSFSA-N	InChI=1S/C29H43N5O5/c1-18-14-34(19(2)17-35)28(36)23-12-9-13-24(30-29(37)31-26-20(3)32-39-21(26)4)27(23)38-25(18)16-33(5)15-22-10-7-6-8-11-22/h9,12-13,18-19,22,25,35H,6-8,10-11,14-17H2,1-5H3,(H2,30,31,37)/t18-,19+,25+/m0/s1	C29H43N5O5		chebi:35618		lincs	LSM-20160;	;formula	C29H43N5O5
chebi:76191				ampelopsin B		JJCVXDDMIRXVJA-YNOBPPCASA-N	(1S,7S,11bS)-1,7-bis(4-hydroxyphenyl)-1,6,7,11b-tetrahydro-2-oxadibenzo[cd,h]azulene-4,8,10-triol	Oc1ccc(cc1)[C@H]1Oc2cc(O)cc3C[C@@H](c4ccc(O)cc4)c4c(O)cc(O)cc4[C@H]1c23	C28H22O6	454.47070	InChI=1S/C28H22O6/c29-17-5-1-14(2-6-17)21-10-16-9-19(31)13-24-25(16)27(22-11-20(32)12-23(33)26(21)22)28(34-24)15-3-7-18(30)8-4-15/h1-9,11-13,21,27-33H,10H2/t21-,27-,28+/m0/s1				wikipedia	Ampelopsin_B;	;reaxys	7957515;	;formula	C28H22O6;	;pmid	10766027
chebi:91841				(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid		424.529	InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13?,14-,16+,17+,18+,19-,20-,22?/m0/s1	TUZYXOIXSAXUGO-XYLZAPOUSA-N	CCC(C)C(=O)O[C@H]1C[C@@H](C=C2C1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)O	C23H36O7				lincs	LSM-1760;	;formula	C23H36O7
chebi:115796				N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		YTFMHZRWJRHUBM-YVHKJVDXSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C24H37N3O5/c1-16-13-26(3)17(2)15-32-21-7-6-19(25-23(28)18-8-10-31-11-9-18)12-20(21)24(29)27(4)14-22(16)30-5/h6-7,12,16-18,22H,8-11,13-15H2,1-5H3,(H,25,28)/t16-,17-,22+/m1/s1	C24H37N3O5	447.569		chebi:24995		lincs	LSM-27253;	;formula	C24H37N3O5
chebi:96368				N-[[(4S,5S)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		DSAVDXHQQHIKAO-LZCXECNNSA-N	527.678	InChI=1S/C28H37N3O5S/c1-20-17-31(21(2)19-32)37(34,35)27-10-9-24(23-7-5-4-6-8-23)16-25(27)36-26(20)18-30(3)28(33)15-22-11-13-29-14-12-22/h7,9-14,16,20-21,26,32H,4-6,8,15,17-19H2,1-3H3/t20-,21+,26+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@H](C)CO	C28H37N3O5S		chebi:35618		lincs	LSM-7747;	;formula	C28H37N3O5S
chebi:38454				benzohydrazide		C6H5-CO-NH-NH2	136.15130	NNC(=O)c1ccccc1	benzoic hydrazide	InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)	benzohydrazide	benzoic acid, hydrazide	WARCRYXKINZHGQ-UHFFFAOYSA-N	benzhydrazide	C7H8N2O	benzoylhydrazine		chebi:35363		cas	613-94-5;	;beilstein	471797;	;gmelin	68991;	;formula	C7H8N2O
chebi:72780				cobalt-precorrin-6B(7-)		C44H47CoN4O16	RFBIUXAOZAPWCC-RDKWKEIWSA-E	cobalt-precorrin-6B	946.79440	InChI=1S/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,25,39H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-9/t23-,25+,39-,40-,41+,42+,43+,44+;/m1./s1	[H][C@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C3=[N+]1[Co--]14N5C(=CC6=[N+]1C(C[C@@]1(C)C(CC([O-])=O)=C(CCC([O-])=O)C(C3)=[N+]41)=C(CCC([O-])=O)[C@]6(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]25C		chebi:59140		metacyc	CPD-9044;	;formula	C44H47CoN4O16
chebi:127978				LSM-39534		314.423	InChI=1S/C19H26N2O2/c1-2-3-13-6-8-15(9-7-13)19-16(21-17(19)12-22)11-20-18(23)10-14-4-5-14/h2-3,6-9,14,16-17,19,21-22H,4-5,10-12H2,1H3,(H,20,23)/t16-,17-,19-/m1/s1	CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N[C@@H]2CO)CNC(=O)CC3CC3	C19H26N2O2	DEPAKNUSPISUKF-ZHALLVOQSA-N				lincs	LSM-39534;	;formula	C19H26N2O2
chebi:47249				1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(4-chlorophenyl)urea		FWIJKWMXNHRSRO-UHFFFAOYSA-N	306.79100	C15H19ClN4O	Cn1nc(cc1NC(=O)Nc1ccc(Cl)cc1)C(C)(C)C	1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-(4-chlorophenyl)urea	1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-PHENYL)-UREA	InChI=1S/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21)				drugbank	DB02277;	;pdbechem	BMU;	;reaxys	9135759;	;formula	C15H19ClN4O;	;pmid	11896401
chebi:119311				LSM-30760		InChI=1S/C33H39N3O5S/c1-22-12-6-11-17-30(22)42(39,40)34(4)19-29-23(2)18-36(24(3)20-37)33(38)32-31(26-14-8-7-13-25(26)21-41-29)27-15-9-10-16-28(27)35(32)5/h6-17,23-24,29,37H,18-21H2,1-5H3/t23-,24+,29-/m1/s1	IXIIOBNDFUZJEW-UAABGXCFSA-N	589.747	C33H39N3O5S	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4C)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-30760;	;formula	C33H39N3O5S
chebi:59397				P. mirabilis O43 O-specific polysaccharide		[(->4)-alpha-D-GalpA-(1->3)-alpha-D-GalpA-(1->3)-alpha-D-GlcpNAc-(1->4)-alpha-D-Glcp(1->)]n	P. mirabilis O43 O-PS repeating unit	Proteus mirabilis O43 O-specific polysaccharide	(C26H39NO23)n	[(->4)-alpha-D-GalA-(1->3)-alpha-D-GalA-(1->3)-alpha-D-GlcNAc-(1->4)-alpha-D-Glc(1->)]n				pmid	7556207;	;formula	(C26H39NO23)n
chebi:110345				2-[(1R,3R,4aR,9aS)-6-[[(4-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide		C23H23F4N3O5	InChI=1S/C23H23F4N3O5/c24-12-1-3-13(4-2-12)29-22(33)30-14-5-6-18-16(7-14)17-8-15(34-19(10-31)21(17)35-18)9-20(32)28-11-23(25,26)27/h1-7,15,17,19,21,31H,8-11H2,(H,28,32)(H2,29,30,33)/t15-,17-,19-,21+/m1/s1	497.440	SJYXGOSVXNMHEN-WELBPKCISA-N	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)F)CO)CC(=O)NCC(F)(F)F				lincs	LSM-21794;	;formula	C23H23F4N3O5
chebi:39176				(Z)-thiacloprid		252.72412	InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-	Clc1ccc(CN2CCS\\C2=N/C#N)cn1	C10H9ClN4S	{(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide	HOKKPVIRMVDYPB-UVTDQMKNSA-N		chebi:39175		wikipedia	Thiacloprid;	;beilstein	8983861;	;pdbechem	TH4;	;kegg	C18512;	;formula	C10H9ClN4S;	;pesticides	thiacloprid;	;cas	111988-49-9
chebi:64482				phosphatidylcholine		C[N+](C)(C)CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O	a phosphatidylcholine (0)	C10H18NO8PR2	1,2-diacyl-glycero-3-phosphocholine	2,3-bis(acyloxy)propyl 2-(trimethylammonio)ethyl phosphate		chebi:36313		formula	C10H18NO8PR2
chebi:97926				N-[(2S,3S,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyrazine-2-carboxamide		C25H30N4O4	USGDOGGJJOICMT-FUPPJEDESA-N	C1CN(CCC1CC2=CC=CC=C2)C(=O)C[C@H]3C=C[C@@H]([C@H](O3)CO)NC(=O)C4=NC=CN=C4	InChI=1S/C25H30N4O4/c30-17-23-21(28-25(32)22-16-26-10-11-27-22)7-6-20(33-23)15-24(31)29-12-8-19(9-13-29)14-18-4-2-1-3-5-18/h1-7,10-11,16,19-21,23,30H,8-9,12-15,17H2,(H,28,32)/t20-,21+,23-/m1/s1	450.531				lincs	LSM-9305;	;formula	C25H30N4O4
chebi:108511				7-methyl-2-(trifluoromethyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-4-one		InChI=1S/C7H5F3N4O/c1-3-2-4-11-5(7(8,9)10)12-6(15)14(4)13-3/h2,13H,1H3	218.136	RPZHMEJQODPOBH-UHFFFAOYSA-N	C7H5F3N4O	CC1=CC2=NC(=NC(=O)N2N1)C(F)(F)F				lincs	LSM-19887;	;formula	C7H5F3N4O
chebi:59019				N-methylbutylamine		N-Methyl-n-butylamine	N-Methyl butylamine	Methylbutylamine	N-Methylbutanamine	N-Methyl-N-butylamine	N-(Methyl) butyl amine	N-Butyl-N-methylamine	InChI=1S/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3	Butylmethylamine	N-Butylmethylamine	87.16340	N-methyl-1-butanamine	C5H13N	CCCCNC	QCOGKXLOEWLIDC-UHFFFAOYSA-N	Methyl-N-butylamine		chebi:50981		cas	110-68-9;	;beilstein	1209231;	;gmelin	82195;	;formula	C5H13N
chebi:103110				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		C28H35N3O6	InChI=1S/C28H35N3O6/c1-35-20-10-7-18(8-11-20)30-28(34)31-19-9-12-24-22(13-19)23-14-21(36-25(16-32)27(23)37-24)15-26(33)29-17-5-3-2-4-6-17/h7-13,17,21,23,25,27,32H,2-6,14-16H2,1H3,(H,29,33)(H2,30,31,34)/t21-,23-,25-,27+/m0/s1	ATPIYVGDEBDNGC-NTYBTQPHSA-N	509.595	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NC5CCCCC5				lincs	LSM-14455;	;formula	C28H35N3O6
chebi:105155				5-bromo-N-[2-(2-methyl-1-indolyl)ethyl]-2-furancarboxamide		C16H15BrN2O2	WEKYVNZJKJRZGI-UHFFFAOYSA-N	347.207	CC1=CC2=CC=CC=C2N1CCNC(=O)C3=CC=C(O3)Br	InChI=1S/C16H15BrN2O2/c1-11-10-12-4-2-3-5-13(12)19(11)9-8-18-16(20)14-6-7-15(17)21-14/h2-7,10H,8-9H2,1H3,(H,18,20)				lincs	LSM-16518;	;formula	C16H15BrN2O2
chebi:117940				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-2-methoxybenzenesulfonamide		441.544	C20H31N3O6S	BMWSYQFQMBOYKL-LZLYRXPVSA-N	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3OC	InChI=1S/C20H31N3O6S/c1-22-9-11-23(12-10-22)20(25)13-15-7-8-16(18(14-24)29-15)21-30(26,27)19-6-4-3-5-17(19)28-2/h3-6,15-16,18,21,24H,7-14H2,1-2H3/t15-,16+,18+/m0/s1				lincs	LSM-29389;	;formula	C20H31N3O6S
chebi:126377				(2R,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[2-(4-morpholinyl)-1-oxoethyl]-2-azetidinecarbonitrile		395.496	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)CN4CCOCC4)CO	FZARLNUCAVCJAO-QNWVGRARSA-N	InChI=1S/C23H29N3O3/c24-14-20-23(19-8-6-18(7-9-19)17-4-2-1-3-5-17)21(16-27)26(20)22(28)15-25-10-12-29-13-11-25/h4,6-9,20-21,23,27H,1-3,5,10-13,15-16H2/t20-,21-,23+/m0/s1	C23H29N3O3				lincs	LSM-37942;	;formula	C23H29N3O3
chebi:129281				(6R,7R,8R)-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-4-(phenylmethyl)sulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		486.584	C1[C@H]2[C@H]([C@@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5	C28H26N2O4S	FRCJHAJPTLPMOO-UNCTUWKVSA-N	InChI=1S/C28H26N2O4S/c31-19-26-28(24-15-13-22(14-16-24)12-11-21-7-3-1-4-8-21)25-17-29(18-27(32)30(25)26)35(33,34)20-23-9-5-2-6-10-23/h1-10,13-16,25-26,28,31H,17-20H2/t25-,26-,28+/m0/s1				lincs	LSM-40832;	;formula	C28H26N2O4S
chebi:105409				N-[(4-methylphenyl)methyl]-4-(1-pyrrolyl)benzamide		DMUZAJJOMHMRSO-UHFFFAOYSA-N	290.360	InChI=1S/C19H18N2O/c1-15-4-6-16(7-5-15)14-20-19(22)17-8-10-18(11-9-17)21-12-2-3-13-21/h2-13H,14H2,1H3,(H,20,22)	C19H18N2O	CC1=CC=C(C=C1)CNC(=O)C2=CC=C(C=C2)N3C=CC=C3		chebi:22702		lincs	LSM-16772;	;formula	C19H18N2O
chebi:65904				fomitoside F		NLXRBHRYKXMKNJ-UHWFYCGOSA-N	InChI=1S/C37H58O8/c1-21(2)10-9-11-23(32(42)45-33-31(41)30(40)27(39)20-43-33)24-14-18-37(8)26-12-13-28-34(4,5)29(44-22(3)38)16-17-35(28,6)25(26)15-19-36(24,37)7/h10,23-24,27-31,33,39-41H,9,11-20H2,1-8H3/t23-,24-,27-,28+,29-,30+,31-,33+,35-,36-,37+/m1/s1	[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@]1([H])CC3)[C@@H](CCC=C(C)C)C(=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	630.85160	C37H58O8	3alpha-acetoxylanosta-8,24-dien-21-oic acid 21-O-beta-D-xylopyranoside	1-O-[(3alpha)-3-acetoxy-21-oxolanosta-8,24-dien-21-yl]-beta-D-xylopyranose		chebi:47622	chebi:27926		reaxys	10230349;	;formula	C37H58O8;	;pmid	15679320
chebi:93903				(7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		HSHGZXNAXBPPDL-VJSCVCEBSA-N	CC(=O)OCC1=C(N2C([C@@H](C2=O)N)SC1)C(=O)O	C10H12N2O5S	272.279	InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9?/m1/s1				lincs	LSM-4480;	;formula	C10H12N2O5S
chebi:50841		chebi:6548	chebi:50839		loxapine		oxilapine	loxapina	InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3	XJGVXQDUIWGIRW-UHFFFAOYSA-N	Cloxazepine	loxapinum	C18H18ClN3O	loxapine	Loxapine	CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12	2-chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepine	2-chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]oxazepine	327.80784				wikipedia	Loxapine;	;beilstein	626753;	;lincs	LSM-2881;	;kegg	C07104	D02340;	;formula	C18H18ClN3O	327.80784;	;drugbank	DB00408;	;cas	1977-10-2;	;patent	NL6406089	US3412193	US3546226
chebi:377106		chebi:34007		(E)-4-nitrostilbene		ZISCOWXWCHUSMH-VOTSOKGWSA-N	(E)-4-Nitrostilbene	trans-4-Nitrostilbene	1-nitro-4-[(E)-2-phenylvinyl]benzene	1-nitro-4-[(E)-2-phenylethenyl]benzene	[O-][N+](=O)c1ccc(cc1)\\C=C\\c1ccccc1	InChI=1S/C14H11NO2/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H/b7-6+	trans-p-Nitrostilbene	1-Nitro-4-styryl-benzene	C14H11NO2	225.24260	(E)-1-Nitro-4-(2-phenylethenyl)benzene				cas	1694-20-8;	;kegg	C14662;	;formula	225.24260	C14H11NO2;	;lipid_maps_instance	LMPK13090020;	;beilstein	1311157;	;reaxys	1311157
chebi:91604				3-[1-[(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]-4-piperidinyl]-1H-benzimidazol-2-one		CC1(C2=CC=CN2C3=CC=CC=C3CO1)CN4CCC(CC4)N5C6=CC=CC=C6NC5=O	InChI=1S/C26H28N4O2/c1-26(24-11-6-14-29(24)22-9-4-2-7-19(22)17-32-26)18-28-15-12-20(13-16-28)30-23-10-5-3-8-21(23)27-25(30)31/h2-11,14,20H,12-13,15-18H2,1H3,(H,27,31)	HTGCJAAPDHZCHL-UHFFFAOYSA-N	C26H28N4O2	428.527				lincs	LSM-1413;	;formula	C26H28N4O2
chebi:86449				1-icosyl-2-[(11Z)-docosenoyl]-sn-glycero-3-phosphocholine		C50H100NO7P	(2R)-2-{[(11Z)-docos-11-enoyl]oxy}-3-(icosyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	1-eicosyl-2-(11Z-docosenoyl)-glycero-3-phosphocholine	858.30530	ARBABUWZWGEHBW-XXPSLULPSA-N	CCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\\C=C/CCCCCCCCCC	PC(O-20:0/22:1(11Z))	InChI=1S/C50H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h24,26,49H,6-23,25,27-48H2,1-5H3/b26-24-/t49-/m1/s1		chebi:36702	chebi:85583		formula	C50H100NO7P;	;lipid_maps_instance	LMGP01020241
chebi:15481		chebi:1517	chebi:11806	chebi:20036		3-hydroxy-2-methylpropanoyl-CoA		3'-phosphoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]	3-Hydroxyisobutyryl-CoA	WWEOGFZEFHPUAM-MIZDRFBCSA-N	853.62300	CC(CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C25H42N7O18P3S	InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,17-,18-,19+,23-/m1/s1	3-Hydroxy-2-methylpropanoyl-CoA	3-Hydroxy-2-methylpropionyl-CoA	3-Hydroxyisobutyryl coenzyme A		chebi:25336		kegg	C04047;	;formula	C25H42N7O18P3S
chebi:21274				(L-cysteinato)bis(molybdopterin guanine dinucleotide)molybdenum		L-cysteinyl molybdenum bis(molybdopterin guanine dinucleotide)		chebi:37146		resid	AA0281
chebi:62140				3-O-[(2E,4R)-2,4-dimethyldocos-2-enoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose		3-O-[(2E,4R)-2,4-dimethyldocos-2-enoyl]-2-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside	1009.37400	ZJPQHHFYMMVDPZ-HEUFSPGASA-N	C52H96O16S	CCCCCCCCCCCCCCCCCC[C@@H](C)\\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC	InChI=1S/C52H96O16S/c1-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(3)36-40(4)50(59)66-47-45(57)42(38-54)64-52(67-51-48(68-69(60,61)62)46(58)44(56)41(37-53)63-51)49(47)65-43(55)35-33-31-29-27-25-22-18-16-14-12-10-8-6-2/h36,39,41-42,44-49,51-54,56-58H,5-35,37-38H2,1-4H3,(H,60,61,62)/b40-36+/t39-,41-,42-,44-,45-,46+,47+,48-,49-,51-,52-/m1/s1		chebi:26829		pmid	19454700;	;formula	C52H96O16S
chebi:131195				5-iminohexane-1,2,3,4,6-pentol		5-iminohexane-1,2,3,4,6-pentol	179.171	CTESMQLZUWJBMH-UHFFFAOYSA-N	C6H13NO5	1,2,3,4,6-pentahydroxy-5-iminohexane	InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h4-12H,1-2H2	OC(C(O)CO)C(O)C(=N)CO		chebi:33272		formula	C6H13NO5
chebi:71327				beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc		C56H94N4O40	GlcNAcbeta1-2Manalpha1-3(GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4(Fucalpha1-6)GlcNAcbeta	beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc	DWCNMHMZSYJSGO-IMJCQESISA-N	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose	N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosamine	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C56H94N4O40/c1-13-29(70)39(80)42(83)53(88-13)86-12-24-45(37(78)25(49(85)89-24)57-14(2)66)96-52-28(60-17(5)69)38(79)44(22(10-65)94-52)97-54-43(84)46(98-56-48(41(82)33(74)21(9-64)93-56)100-51-27(59-16(4)68)36(77)31(72)19(7-62)91-51)34(75)23(95-54)11-87-55-47(40(81)32(73)20(8-63)92-55)99-50-26(58-15(3)67)35(76)30(71)18(6-61)90-50/h13,18-56,61-65,70-85H,6-12H2,1-5H3,(H,57,66)(H,58,67)(H,59,68)(H,60,69)/t13-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46-,47-,48-,49+,50-,51-,52-,53+,54-,55-,56+/m0/s1	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	1463.34840				pmid	19443021;	;formula	C56H94N4O40
chebi:71082				N-nonadecadienoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	C42H77NO8	1-O-beta-D-glucosyl-15-methyl-N-nonadecadienoylhexadecasphing-4-enine		chebi:70815		formula	C42H77NO8
chebi:104616				4-(dimethylamino)-N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		MTZUJVYQNWSRMQ-QSGNWFJVSA-N	C29H50N4O7S	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	InChI=1S/C29H50N4O7S/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-41(7,37)38)13-14-26(25)40-23(3)11-8-9-16-39-27(21)19-32(6)28(35)12-10-15-31(4)5/h13-14,17,21-23,27,30,34H,8-12,15-16,18-20H2,1-7H3/t21-,22+,23-,27-/m1/s1	598.797		chebi:24995		lincs	LSM-15979;	;formula	C29H50N4O7S
chebi:62298				beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		-beta-DGalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-[beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	1875.88860	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO	C78H132N5O46R		chebi:60914		formula	C78H132N5O46R
chebi:75307				BW B70C		UAIYNMRLUHHRMF-AATRIKPKSA-N	BW-B70C	70C	InChI=1S/C17H17FN2O3/c1-12(20(22)17(19)21)5-6-13-3-2-4-16(11-13)23-15-9-7-14(18)8-10-15/h2-12,22H,1H3,(H2,19,21)/b6-5+	(E)-N-(3-(3-(4-Fluorophenoxy)phenyl)-1-(R,S)-methylprop-2-enyl)-N-hydroxyurea	C17H17FN2O3	316.32690	1-{(3E)-4-[3-(4-fluorophenoxy)phenyl]but-3-en-2-yl}-1-hydroxyurea	CC(\\C=C\\c1cccc(Oc2ccc(F)cc2)c1)N(O)C(N)=O		chebi:35618	chebi:24650		cas	134470-38-5;	;pmid	19826192	11094642	1793063	16689995	8480540	8535100	7809921	1375522;	;formula	C17H17FN2O3;	;reaxys	8853259
chebi:133809				anisindione		2-(p-Methoxyphenyl)-1,3-indandione	2-(4-Methoxyphenyl)indan-1,3-dione	2-para-Anisyl-1,3-indandione	C16H12O3	InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3	COc1ccc(cc1)C1C(=O)c2ccccc2C1=O	2-(p-Methoxyphenyl)indane-1,3-dione	2-p-Anisyl-1,3-indandione	2-(4-Methoxyphenyl)-1H-indene-1,3(2H)-dione	anisindione	XRCFXMGQEVUZFC-UHFFFAOYSA-N	2-(4-methoxyphenyl)-1H-indene-1,3(2H)-dione	252.26470	Anisin indandione	anisindiona	anisindionum		chebi:67265	chebi:76224		wikipedia	Anisindione;	;beilstein	1880681;	;kegg	D07457;	;formula	C16H12O3;	;patent	US2899358;	;cas	117-37-3;	;drugbank	DB01125
chebi:904				2,4-diaminopentanoic acid		2,4-diaminopentanoic acid	InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)	C5H12N2O2	PCEJMSIIDXUDSN-UHFFFAOYSA-N	132.16106	CC(N)CC(N)C(O)=O		chebi:83925	chebi:35987		beilstein	2076017;	;formula	C5H12N2O2
chebi:81320				2-Descarboxy-betanidin		C17H17N2O6	InChI=1S/C17H16N2O6/c20-14-7-10-2-4-19(13(10)8-15(14)21)3-1-9-5-11(16(22)23)18-12(6-9)17(24)25/h1,3,5,7-8,12H,2,4,6H2,(H4,20,21,22,23,24,25)/p+1/t12-/m0/s1	345.32670	OC(=O)[C@@H]1CC(=C\\C=[N+]2/CCc3cc(O)c(O)cc23)/C=C(N1)C(O)=O	GHQCCRRSVBDNAW-LBPRGKRZSA-O				kegg	C17757;	;formula	C17H17N2O6
chebi:132335		chebi:3518		celabenzine		Celabenzine	LSYKFBZWBDMZLQ-NRFANRHFSA-N	(2S)-9-benzoyl-2-phenyl-1,5,9-triazacyclotridecan-4-one	celabazine	InChI=1S/C23H29N3O2/c27-22-18-21(19-10-3-1-4-11-19)24-14-7-8-16-26(17-9-15-25-22)23(28)20-12-5-2-6-13-20/h1-6,10-13,21,24H,7-9,14-18H2,(H,25,27)/t21-/m0/s1	C23H29N3O2	C1([C@@H]2CC(NCCCN(CCCCN2)C(C3=CC=CC=C3)=O)=O)=CC=CC=C1	379.496		chebi:24995	chebi:22702		kegg	C10578;	;eth	291393;	;formula	C23H29N3O2	379.496;	;cas	53938-08-2;	;pubchem	442847;	;knapsack	C00002322
chebi:71252				(S,S)-asenapine(1+)		286.77600	(S,S)-asenapine cation	(3aS,12bS)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-2-ium	InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/p+1/t14-,15-/m1/s1	VSWBSWWIRNCQIJ-HUUCEWRRSA-O	C17H17ClNO	[H][C@]12C[NH+](C)C[C@]1([H])c1cc(Cl)ccc1Oc1ccccc21				formula	C17H17ClNO
chebi:117850				1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		InChI=1S/C31H46N4O6/c1-21-18-35(22(2)20-36)30(37)27-17-25(33-31(38)32-24-10-13-26(39-6)14-11-24)12-15-28(27)41-23(3)9-7-8-16-40-29(21)19-34(4)5/h10-15,17,21-23,29,36H,7-9,16,18-20H2,1-6H3,(H2,32,33,38)/t21-,22+,23-,29-/m0/s1	PSEUFYCSFOBFBF-OJNHJINQSA-N	C31H46N4O6	570.721	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-29299;	;formula	C31H46N4O6
chebi:112743				N'-butan-2-yl-N-[2-(3,5-dimethyl-1-piperidinyl)-4-methyl-6-quinolinyl]butanediamide		C25H36N4O2	YSXMEJABVQDFFB-UHFFFAOYSA-N	424.580	CCC(C)NC(=O)CCC(=O)NC1=CC2=C(C=C1)N=C(C=C2C)N3CC(CC(C3)C)C	InChI=1S/C25H36N4O2/c1-6-19(5)26-24(30)9-10-25(31)27-20-7-8-22-21(13-20)18(4)12-23(28-22)29-14-16(2)11-17(3)15-29/h7-8,12-13,16-17,19H,6,9-11,14-15H2,1-5H3,(H,26,30)(H,27,31)				lincs	LSM-24153;	;formula	C25H36N4O2
chebi:111809				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C21H31N5O5S/c1-14-10-26(15(2)12-27)21(28)8-16-7-17(5-6-18(16)31-19(14)9-22-3)24-32(29,30)20-11-25(4)13-23-20/h5-7,11,13-15,19,22,24,27H,8-10,12H2,1-4H3/t14-,15-,19+/m0/s1	C21H31N5O5S	CHBVISFKEYYRMC-YZVOILCLSA-N	465.568		chebi:35358		lincs	LSM-23222;	;formula	C21H31N5O5S
chebi:30264				simeton		4,6-bis(ethylamino)-2-methoxy-s-triazine	197.23780	HKAMKLBXTLTVCN-UHFFFAOYSA-N	N,N'-diethyl-6-methoxy-1,3,5-triazine-2,4-diamine	2-methoxy-4,6-bis(ethylamino)-1,3,5-triazine	methoxy simazine	InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)	2,4-bis(ethylamino)-6-methoxy-s-triazine	CCNc1nc(NCC)nc(OC)n1	simeton	C8H15N5O		chebi:38177		beilstein	11608;	;gmelin	1127121;	;formula	C8H15N5O;	;pesticides	simeton;	;cas	673-04-1;	;patent	WO2008062557;	;pmid	19888661;	;reaxys	11608
chebi:71989				ortho ester		ortho esters	60.00890	orthoester	CO3R4	[*]C(O[*])(O[*])O[*]	ortho-esters	orthoesters	ortho-ester				wikipedia	Orthoester;	;formula	CO3R4
chebi:32001				Pilsicainide hydrochloride		SUN 1165 (TN)	Pilsicainide hydrochloride	Sunrythm (TN)	C17H24N2O.HCl				cas	88069-49-2;	;kegg	D01554;	;formula	C17H24N2O.HCl
chebi:91387				4-[6-[4-(1-piperazinyl)phenyl]-3-pyrazolo[1,5-a]pyrimidinyl]quinoline		CDOVNWNANFFLFJ-UHFFFAOYSA-N	InChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2	C1CN(CCN1)C2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CC=NC6=CC=CC=C56)N=C3	C25H22N6	406.483				lincs	LSM-1115;	;formula	C25H22N6
chebi:27114				trihydroxy-5beta-cholanic acid		trihydroxy-5beta-cholanic acids	C24H40O5				formula	C24H40O5
chebi:51666		chebi:110724		7-methoxycoumarin-4-acetic acid		InChI=1S/C12H10O5/c1-16-8-2-3-9-7(4-11(13)14)5-12(15)17-10(9)6-8/h2-3,5-6H,4H2,1H3,(H,13,14)	(7-methoxy-2-oxo-2H-chromen-4-yl)acetic acid	COc1ccc2c(CC(O)=O)cc(=O)oc2c1	234.20480	C12H10O5	ZEKAXIFHLIITGV-UHFFFAOYSA-N	7-Methoxy-2-oxo-2H-1-benzopyran-4-acetic acid		chebi:25384		beilstein	221128;	;formula	C12H10O5	234.20480
chebi:41500		chebi:64058		4-phenylbutyric acid		InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)	Benzenebutyric acid	4-Phenyl-n-butyric acid	gamma-Phenyl-n-butyric acid	4-phenylbutanoic acid	PBA	164.20110	gamma-phenylbutyric acid	omega-phenylbutyric acid	C10H12O2	OBKXEAXTFZPCHS-UHFFFAOYSA-N	4-PHENYL-BUTANOIC ACID	OC(=O)CCCc1ccccc1	omega-Phenylbutanoic acid		chebi:25384		lincs	LSM-5751;	;hmdb	HMDB00543;	;formula	C10H12O2;	;cas	1821-12-1;	;metacyc	CPD-14367;	;reaxys	638180;	;pmid	21237159	21894430	22101259	19918981	21887297	21726539	22359472	20399799;	;pdbechem	CLT
chebi:68993				thalictricavine		353.41160	LPKAAKHLNGEZJC-FKIZINRSSA-N	[H][C@]12[C@@H](C)c3ccc(OC)c(OC)c3CN1CCc1cc3OCOc3cc21	13-methylcanadine	C21H23NO4	InChI=1S/C21H23NO4/c1-12-14-4-5-17(23-2)21(24-3)16(14)10-22-7-6-13-8-18-19(26-11-25-18)9-15(13)20(12)22/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3/t12-,20+/m0/s1				pmid	22029392;	;formula	C21H23NO4
chebi:92387				2-(4-chloro-3-methylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide		266.684	InChI=1S/C11H11ClN4O2/c1-7-4-8(2-3-9(7)12)18-5-10(17)15-11-13-6-14-16-11/h2-4,6H,5H2,1H3,(H2,13,14,15,16,17)	C11H11ClN4O2	DDSVUTNMKCJKGE-UHFFFAOYSA-N	CC1=C(C=CC(=C1)OCC(=O)NC2=NC=NN2)Cl		chebi:35618		lincs	LSM-2478;	;formula	C11H11ClN4O2
chebi:129068				N-[[(2S,3S,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylmethanesulfonamide		C18H28N2O4S	XIPGPWYGMVQVNH-NUJGCVRESA-N	CCC(=O)N1[C@@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C(C)C)S(=O)(=O)C	InChI=1S/C18H28N2O4S/c1-5-17(22)20-15(11-19(13(2)3)25(4,23)24)18(16(20)12-21)14-9-7-6-8-10-14/h6-10,13,15-16,18,21H,5,11-12H2,1-4H3/t15-,16-,18+/m1/s1	368.493				lincs	LSM-40620;	;formula	C18H28N2O4S
chebi:66373				2-(methyldithio)pyridine-N-oxide		XKLCDAACRKRTLY-UHFFFAOYSA-N	173.25600	CSSc1cccc[n+]1[O-]	C6H7NOS2	2-(methyldisulfanyl)pyridine 1-oxide	InChI=1S/C6H7NOS2/c1-9-10-6-4-2-3-5-7(6)8/h2-5H,1H3		chebi:35489		reaxys	19619270;	;formula	C6H7NOS2;	;pmid	19093848
chebi:63850				beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp		beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfino-beta-D-glucopyranosyl-(1->3)-D-galactopyranose	DMEDGGLTJHWJBH-OVYIXGPZSA-N	C34H58N2O31S2	InChI=1S/C34H58N2O31S2/c1-8(40)35-15-20(45)26(13(6-57-68(52)53)62-31(15)66-28-18(43)11(4-38)59-30(51)24(28)49)65-34-25(50)29(19(44)12(5-39)61-34)67-32-16(36-9(2)41)21(46)27(14(63-32)7-58-69(54,55)56)64-33-23(48)22(47)17(42)10(3-37)60-33/h10-34,37-39,42-51H,3-7H2,1-2H3,(H,35,40)(H,36,41)(H,52,53)(H,54,55,56)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30?,31+,32+,33+,34+/m1/s1	1054.94900	Gal-GlcNAc(S)-Gal-GlcNAc(S)-Gal	beta-D-Gal6S-(1->4)-beta-D-GlcNAc6S-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc6S-(1->3)-D-Gal	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](COS(O)=O)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O				kegg	G13032;	;formula	C34H58N2O31S2
chebi:130485				1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		561.630	C30H35N5O6	RPGIBJKWWMWOCH-URCRQUEMSA-N	InChI=1S/C30H35N5O6/c1-19-14-35(20(2)17-36)29(37)24-12-22(32-30(38)33-23-5-7-26-27(13-23)40-18-39-26)4-6-25(24)41-28(19)16-34(3)15-21-8-10-31-11-9-21/h4-13,19-20,28,36H,14-18H2,1-3H3,(H2,32,33,38)/t19-,20-,28+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CN(C)CC5=CC=NC=C5)[C@@H](C)CO				lincs	LSM-42034;	;formula	C30H35N5O6
chebi:76557				(3R,11Z)-3-hydroxyoctadecenoyl-CoA(4-)		C39H64N7O18P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,11Z)-3-hydroxyoctadec-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	D-3-hydroxy-(11Z)-octadecenoyl-CoA(4-)	SCDXBWNPJAGEEK-ORSZBQJQSA-J	(R)-3-hydroxy-(11Z)-octadecenoyl-coenzyme A(4-)	(3R,11Z)-3-hydroxyoctadecenoyl-coenzyme A(4-)	1043.94800	CCCCCC\\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-28,32-34,38,47,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b10-9-/t27-,28-,32-,33-,34+,38-/m1/s1	(R)-3-hydroxy-(11Z)-octadecenoyl-CoA	(R)-3-OH-C18:1(omega-7)-CoA(4-)	(R)-3-hydroxy-(11Z)-octadecenoyl-CoA(4-)		chebi:57319		formula	C39H64N7O18P3S
chebi:57779				tauropinate(1-)		196.20200	(2R)-2-[(2-sulfonatoethyl)azaniumyl]propanoate	tauropinate anion	C5H10NO5S	(2R)-2-[(2-sulfonatoethyl)ammonio]propanoate	VHYQDLYSULDZSO-SCSAIBSYSA-M	InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/p-1/t4-/m1/s1	tauropine anion	C[C@@H]([NH2+]CCS([O-])(=O)=O)C([O-])=O	tauropine		chebi:59814	chebi:33554		formula	C5H10NO5S
chebi:73617				Phe-Ala-Pro		QMMRHASQEVCJGR-UBHSHLNASA-N	FAP	C17H23N3O4	F-A-P	C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O	L-phenylalanyl-L-alanyl-L-proline	333.38220	L-Phe-L-Ala-L-Pro	InChI=1S/C17H23N3O4/c1-11(16(22)20-9-5-8-14(20)17(23)24)19-15(21)13(18)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14H,5,8-10,18H2,1H3,(H,19,21)(H,23,24)/t11-,13-,14-/m0/s1		chebi:47923		reaxys	5623553;	;formula	C17H23N3O4
chebi:116311				2-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-(3-pyridinylmethyl)benzamide		399.440	CC1=C(C=CC(=C1)F)S(=O)(=O)NC2=CC=CC=C2C(=O)NCC3=CN=CC=C3	InChI=1S/C20H18FN3O3S/c1-14-11-16(21)8-9-19(14)28(26,27)24-18-7-3-2-6-17(18)20(25)23-13-15-5-4-10-22-12-15/h2-12,24H,13H2,1H3,(H,23,25)	C20H18FN3O3S	QUVFCUFFTTYOQH-UHFFFAOYSA-N		chebi:35358		lincs	LSM-27766;	;formula	C20H18FN3O3S
chebi:7622		chebi:66635		norathyriol		Oc1cc(O)c2c(c1)oc1cc(O)c(O)cc1c2=O	Norathyriol	1,3,6,7-tetrahydroxy-9H-xanthen-9-one	1,3,6,7-Tetrahydroxyxanthone	1,3,6,7-tetrahydroxyxanthone	ZHTQCPCDXKMMLU-UHFFFAOYSA-N	C13H8O6	InChI=1S/C13H8O6/c14-5-1-9(17)12-11(2-5)19-10-4-8(16)7(15)3-6(10)13(12)18/h1-4,14-17H	260.19900		chebi:51149		kegg	C10086;	;formula	260.19900	C13H8O6;	;cas	3542-72-1;	;patent	CN102657640;	;pmid	23361275	7511107	15256712	20513373	9384257	13995190	22084399;	;knapsack	C00002968;	;reaxys	270886
chebi:34134				11-Ketoandrosterone		IUNYGQONJQTULL-UFTZPVOZSA-N	3alpha-Hydroxy-5alpha-androstane-11,17-dione	InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12+,13-,14-,17+,18-,19-/m0/s1	C19H28O3	C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O	11-Ketoandrosterone	304.425				cas	1231-82-9;	;kegg	C14671;	;formula	C19H28O3
chebi:68262				platensimycin A3 methyl ester		471.49970	methyl 2,4-dihydroxy-3-({3-[(1S,4aS,6S,7R,9S,9aR)-7-hydroxy-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)benzoate	C25H29NO8	InChI=1S/C25H29NO8/c1-22(8-7-17(29)26-18-14(27)5-4-13(19(18)30)21(31)33-3)16(28)6-9-24-11-23(2)25(32,12-24)10-15(34-23)20(22)24/h4-6,9,15,20,27,30,32H,7-8,10-12H2,1-3H3,(H,26,29)/t15-,20-,22+,23-,24+,25-/m0/s1	SNYJGFQPMREKTL-RIBUPEPRSA-N	[H][C@@]12C[C@]3(O)C[C@]4(C[C@]3(C)O1)C=CC(=O)[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)OC)c1O)[C@]24[H]		chebi:36054	chebi:29347	chebi:3992	chebi:37407	chebi:26878		reaxys	21394573;	;formula	C25H29NO8;	;pmid	21214253
chebi:2671				Ammoresinol		Ammoresinol	C24H30O4	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\Cc1c(O)c2ccc(O)cc2oc1=O	BRIROITVQMZRGP-XURGJTJWSA-N	382.494	InChI=1S/C24H30O4/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-13-21-23(26)20-14-12-19(25)15-22(20)28-24(21)27/h7,9,11-12,14-15,25-26H,5-6,8,10,13H2,1-4H3/b17-9+,18-11+				cas	643-57-2;	;kegg	C09056;	;knapsack	C00002449;	;formula	C24H30O4
chebi:24636				proton		InChI=1S/p+1/i/hH	(1)H(+)	proton	p	protium(1+)	1.00783	[1H+]	GPRLSGONYQIRFK-FTGQXOHASA-N	(1)1H(+)	p(+)	H		chebi:15378		cas	12408-02-5;	;kegg	C00080;	;formula	H
chebi:131169				8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-1-isoquinolinone		C22H17ClN6O	C[C@@H](C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5	InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1	SJVQHLPISAIATJ-ZDUSSCGKSA-N	416.864				lincs	LSM-42769;	;formula	C22H17ClN6O
chebi:78813				1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine zwitterion		2-azaniumylethyl (2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(palmitoyloxy)propyl phosphate	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])(=O)OCC[NH3+]	1-(9Z)-octadecenoyl-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion	717.99640	C39H76NO8P	2-azaniumylethyl (2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate	InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1	1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine	DVXMEPWDARXHCX-OTMQOFQLSA-N		chebi:71720		pmid	17652094;	;formula	C39H76NO8P
chebi:96490				(2R)-2-[(4R,5S)-8-(1-cyclopentenyl)-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C26H35N3O4S	UEIRNIQKIBOUIF-UMEGOILYSA-N	InChI=1S/C26H35N3O4S/c1-19-15-29(20(2)18-30)34(31,32)26-12-11-22(21-8-4-5-9-21)14-24(26)33-25(19)17-28(3)16-23-10-6-7-13-27-23/h6-8,10-14,19-20,25,30H,4-5,9,15-18H2,1-3H3/t19-,20-,25-/m1/s1	485.641	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO				lincs	LSM-7869;	;formula	C26H35N3O4S
chebi:51592				dibromopyridine		C5H3Br2N				formula	C5H3Br2N
chebi:89544				PC(18:3(6Z,9Z,12Z)/16:1(9Z))		PC(18:3w6/16:1w7)	Phosphatidylcholine(18:3w6/16:1w7)	PC(34:4)	GPCho(18:3w6/16:1w7)	GPCho(18:3n6/16:1n7)	Lecithin	(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	754.030	GPCho(34:4)	PC aa C34:4	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:3/16:1)	InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h14,16-17,19-21,24,26,40H,6-13,15,18,22-23,25,27-39H2,1-5H3/b16-14-,19-17-,21-20-,26-24-/t40-/m1/s1	C42H76NO8P	LPHXBROJEZXFQN-HZZYYZCGSA-N	Phosphatidylcholine(34:4)	PC(18:3n6/16:1n7)	1-gamma-Linolenoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	1-g-Linolenoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	GPCho(18:3/16:1)	Phosphatidylcholine(18:3n6/16:1n7)	PC(18:3/16:1)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08167;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H76NO8P;	;pmid	24023812
chebi:48060				butyn-2-one		CC(=O)C#C	68.07396	acetylacetylene	InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3	ethynyl methyl ketone	CH3COC#CH	C4H4O	but-3-yn-2-one	methyl ethynyl ketone	1-butyn-3-one	XRGPFNGLRSIPSA-UHFFFAOYSA-N	acetylethyne		chebi:51867	chebi:73477		cas	1423-60-5;	;beilstein	605353;	;gmelin	49292;	;formula	C4H4O
chebi:121412				2-furanyl-[4-(4-phenoxyphenyl)sulfonyl-1-piperazinyl]methanone		C1CN(CCN1C(=O)C2=CC=CO2)S(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4	C21H20N2O5S	JSRJHJSVFGCCLW-UHFFFAOYSA-N	InChI=1S/C21H20N2O5S/c24-21(20-7-4-16-27-20)22-12-14-23(15-13-22)29(25,26)19-10-8-18(9-11-19)28-17-5-2-1-3-6-17/h1-11,16H,12-15H2	412.461		chebi:35618		lincs	LSM-32855;	;formula	C21H20N2O5S
chebi:84504				N-heptadecanoylsphinganine-1-phosphocholine		N-(heptadecanoyl)-sphinganine-1-phosphocholine	SM(d18:0/17:0)	InChI=1S/C40H83N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38-39,43H,6-37H2,1-5H3,(H-,41,44,45,46)/t38-,39+/m0/s1	C40H83N2O6P	CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC	GKFSHMJHEJYCCJ-ZESVVUHVSA-N	719.07060	(2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadecyl 2-(trimethylammonio)ethyl phosphate		chebi:67090		formula	C40H83N2O6P;	;lipid_maps_instance	LMSP03010046
chebi:67713				7alpha-Hydroxyparavallarine		C22H33NO3	PSCHPNOCVHDNMF-RZOBYWFHSA-N	(3beta,7alpha,20S)-7-Hydroxy-3-(methylamino)-18,20-epoxypregn-5-en-18-one	InChI=1S/C22H33NO3/c1-12-15-4-5-17-19-16(7-9-22(15,17)20(25)26-12)21(2)8-6-14(23-3)10-13(21)11-18(19)24/h11-12,14-19,23-24H,4-10H2,1-3H3/t12-,14-,15+,16-,17-,18+,19+,21-,22-/m0/s1	359.50230	[H][C@]12CC[C@@]3([H])[C@]4([H])[C@H](O)C=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C)NC		chebi:26766		pmid	21443172;	;formula	C22H33NO3
chebi:83790				(R)-sebuthylazine		229.71000	InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)/t6-/m1/s1	CCNc1nc(Cl)nc(N[C@H](C)CC)n1	C9H16ClN5	N-[(2R)-butan-2-yl]-6-chloro-N'-ethyl-1,3,5-triazine-2,4-diamine	BZRUVKZGXNSXMB-ZCFIWIBFSA-N		chebi:83789		reaxys	4294505;	;formula	C9H16ClN5
chebi:104951				2-[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenyl-3-pyrazolyl]acetic acid ethyl ester		CCOC(=O)CC1=NN(C(=O)C1=CC2=CC=C(C=C2)N(C)C)C3=CC=CC=C3	377.437	QQKRCQSFGQFOBF-UHFFFAOYSA-N	C22H23N3O3	InChI=1S/C22H23N3O3/c1-4-28-21(26)15-20-19(14-16-10-12-17(13-11-16)24(2)3)22(27)25(23-20)18-8-6-5-7-9-18/h5-14H,4,15H2,1-3H3		chebi:23665		lincs	LSM-16314;	;formula	C22H23N3O3
chebi:65235				1-alkyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol		1-alkyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositols	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(=O)OC[C@@H](CO[*])OC([*])=O)[C@H](O)[C@@H]1O	C10H17O12PR2	2-acyl-1-alkyl-sn-glycero-3-phospho-1D-myo-inositol	2-acyl-1-alkyl-sn-glycero-3-phospho-1D-myo-inositols		chebi:68522		formula	C10H17O12PR2
chebi:103563				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		596.759	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24-,25-,30+/m0/s1	JZEVKSWSVNZKOH-DNHJLFCISA-N	C33H48N4O6		chebi:24995		lincs	LSM-14907;	;formula	C33H48N4O6
chebi:81353				2,4,5-Trimethoxy-1-allylbenzene		208.25360	COc1cc(OC)c(OC)cc1CC=C	InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5,7-8H,1,6H2,2-4H3	AUNAUZZQBAIQFJ-UHFFFAOYSA-N	gamma-Asarone	C12H16O3				cas	5353-15-1;	;kegg	C17821;	;formula	C12H16O3
chebi:120269				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3-oxanyl]cyclobutanecarboxamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3CCC3	C21H30N2O4	PHXITHQOKRDDQC-KLIQENQMSA-N	374.475	InChI=1S/C21H30N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,14,16-19,24H,5,8-13H2,1H3,(H,22,25)(H,23,26)/t14-,17+,18-,19+/m0/s1				lincs	LSM-31712;	;formula	C21H30N2O4
chebi:18229		chebi:14097	chebi:4334		deacetoxycephalosporin C		C14H19N3O6S	357.38328	De(acetyloxy)cephalosporin C	[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O	Desacetoxycephalosphorin C	(6R,7R)-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	DAOC	NNQIJOYQWYKBOW-JWKOBGCHSA-N	InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12-/m1/s1	Deacetoxycephalosporin C		chebi:23066		cas	26924-74-3;	;drugbank	DB03938;	;pdbechem	P1C;	;kegg	C06565;	;formula	C14H19N3O6S
chebi:81773				metconazole		CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1	319.82900	C17H22ClN3O	XWPZUHJBOLQNMN-UHFFFAOYSA-N	InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3	5-(4-chlorobenzyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol		chebi:23495	chebi:26878		pesticides	metconazole;	;kegg	C18476;	;formula	C17H22ClN3O;	;cas	125116-23-6;	;patent	US2011070278	WO2011037968;	;pmid	24317365;	;reaxys	8333708
chebi:129618				[(1R,2aS,8bS)-1-(hydroxymethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopropylmethanone		CC1=CC(=CC=C1)S(=O)(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C4CC4)CO)C5=CC=CC=C52	412.504	MLZRXUBZBZJSSG-HKBOAZHASA-N	InChI=1S/C22H24N2O4S/c1-14-5-4-6-16(11-14)29(27,28)23-12-19-21(17-7-2-3-8-18(17)23)20(13-25)24(19)22(26)15-9-10-15/h2-8,11,15,19-21,25H,9-10,12-13H2,1H3/t19-,20+,21+/m1/s1	C22H24N2O4S				lincs	LSM-41169;	;formula	C22H24N2O4S
chebi:118988				N-[(2S,3S,6S)-6-[2-[4-(2-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridin-4-ylacetamide		WUPYLLMMUFNJPD-RBDMOPTHSA-N	C1C[C@@H]([C@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=C3F)CO)NC(=O)CC4=CC=NC=C4	InChI=1S/C23H26FN5O3/c24-19-4-2-1-3-18(19)21-14-29(28-27-21)12-9-17-5-6-20(22(15-30)32-17)26-23(31)13-16-7-10-25-11-8-16/h1-4,7-8,10-11,14,17,20,22,30H,5-6,9,12-13,15H2,(H,26,31)/t17-,20-,22+/m0/s1	C23H26FN5O3	439.484				lincs	LSM-30437;	;formula	C23H26FN5O3
chebi:470				1'-acetoxyeugenol acetate		264.27384	1'-Acetoxyeugenol acetate	4-(Acetyloxy)-alpha-ethenyl-3-methoxybenzenemethanol acetate	(1S)-1-[4-(acetyloxy)-3-methoxyphenyl]prop-2-en-1-yl acetate	C14H16O5	COc1cc(ccc1OC(C)=O)[C@@H](OC(C)=O)C=C	InChI=1S/C14H16O5/c1-5-12(18-9(2)15)11-6-7-13(19-10(3)16)14(8-11)17-4/h5-8,12H,1H2,2-4H3/t12-/m0/s1	NKRBAUXTIWONOV-LBPRGKRZSA-N		chebi:47622	chebi:25235		kegg	C10427;	;formula	C14H16O5;	;cas	53890-24-7;	;pmid	25464007	23266278;	;knapsack	C00002712;	;reaxys	5752581
chebi:50146				(S)-fenpropimorph		C20H33NO	(2R,6S)-4-[(2S)-3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine	(S)-(-)-fenpropimorph	(S)-cis-fenpropimorph	C[C@H](CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C	303.48210	InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m0/s1	RYAUSSKQMZRMAI-YESZJQIVSA-N		chebi:50148		beilstein	5340026;	;reaxys	5340026;	;formula	C20H33NO
chebi:87673				2-O-(alpha-D-mannopyranosyl)-1-phosphatidyl-1D-myo-inositol(1-)		1,2-diacyl-sn-glycero-3-phospho-[alpha-D-mannopyranosyl-(1->2)-D-myo-inositol]	549.352	O=P([O-])(O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC[C@@H](COC(*)=O)OC(*)=O	C17H26O18PR2				pmid	15939292	25049093;	;formula	C17H26O18PR2
chebi:116404				1-[2,5-dimethyl-1-(4-methylphenyl)-3-pyrrolyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)ethanone		CC1=CC=C(C=C1)N2C(=CC(=C2C)C(=O)CSC3=NN=C4N3C=CC=C4)C	InChI=1S/C21H20N4OS/c1-14-7-9-17(10-8-14)25-15(2)12-18(16(25)3)19(26)13-27-21-23-22-20-6-4-5-11-24(20)21/h4-12H,13H2,1-3H3	376.477	C21H20N4OS	BDIBVTWWRGIXQA-UHFFFAOYSA-N				lincs	LSM-27858;	;formula	C21H20N4OS
chebi:96156				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-2-phenylacetamide		C24H35N5O4	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)CC3=CC=CC=C3)N=N2)[C@@H](C)CO	InChI=1S/C24H35N5O4/c1-18-13-29(19(2)16-30)23(31)10-7-11-28-14-21(25-26-28)17-33-22(18)15-27(3)24(32)12-20-8-5-4-6-9-20/h4-6,8-9,14,18-19,22,30H,7,10-13,15-17H2,1-3H3/t18-,19-,22-/m0/s1	457.567	GMDADKPJAYHJFG-IPJJNNNSSA-N		chebi:24995		lincs	LSM-7535;	;formula	C24H35N5O4
chebi:131595				3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate		C24H41O5S	441.646	XTAHWZGDBTVOMU-CBHFXPLJSA-M	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCCS([O-])(=O)=O)C)[H])[H])C)[H])C	InChI=1S/C24H42O5S/c1-15(5-4-12-30(27,28)29)18-6-7-19-22-20(9-11-24(18,19)3)23(2)10-8-17(25)13-16(23)14-21(22)26/h15-22,25-26H,4-14H2,1-3H3,(H,27,28,29)/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,23+,24-/m1/s1	3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate		chebi:33554		formula	C24H41O5S
chebi:98803				1-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C22H36N4O4/c1-14(2)23-22(28)24-17-8-9-18-19(10-17)30-13-16(4)25(5)11-15(3)20(29-7)12-26(6)21(18)27/h8-10,14-16,20H,11-13H2,1-7H3,(H2,23,24,28)/t15-,16+,20-/m0/s1	C22H36N4O4	420.546	AADVJQLQUVDEBP-YRNRMSPPSA-N		chebi:24995		lincs	LSM-10182;	;formula	C22H36N4O4
chebi:59305				(S)-bromazine hydrochloride		InChI=1S/C17H20BrNO.ClH/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;/h3-11,17H,12-13H2,1-2H3;1H/t17-;/m0./s1	(S)-bromodiphenhydramine hydrochloride	C17H21BrClNO	[Cl-].C[NH+](C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1	(S)-bromazine HCl	2-[(S)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine hydrochloride	ZQDJSWUEGOYDGT-LMOVPXPDSA-N	2-[(S)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanaminium chloride	370.71200	(S)-beta-(p-bromobenzhydryloxy)ethyldimethylamine hydrochloride	(S)-bromodiphenhydramine HCl		chebi:59178		drugbank	DB01237;	;formula	C17H21BrClNO
chebi:60056				cocaine(1+)		ZPUCINDJVBIVPJ-LJISPDSOSA-O	InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14-,15+/m0/s1	(1R,2R,3S,5S)-3-(benzoyloxy)-2-(methoxycarbonyl)-8-methyl-8-azoniabicyclo[3.2.1]octane	C17H22NO4	304.36090	cocaine cation	[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)[NH+]2C	cocaine				gmelin	2542129	341636;	;formula	C17H22NO4
chebi:132464				hop-21-ene		C1[C@]2(C(C(CC1)(C)C)CC[C@@]3(C2CCC4[C@]3(CCC5[C@@]4(CCC5=C(C)C)C)C)C)C	C30H50	InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h22-25H,9-19H2,1-8H3/t22?,23?,24?,25?,27-,28-,29+,30+/m0/s1	CBZFLMNNXKRPHN-FGHSSUAOSA-N	410.391				pmid	20421508;	;formula	C30H50
chebi:53241				poly(perylene bisimide acrylate) macromolecule		poly{1-[({11-[1,3,8,10-tetraoxo-9-(pentadecan-8-yl)-3,8,9,10-tetrahydroisoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinolin-2(1H)-yl]undecyl}oxy)carbonyl]ethylene}	PPerAcr	poly(perylene bisimide acrylate)	(C53H64N2O6)n				formula	(C53H64N2O6)n
chebi:110905				1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C31H46N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,36H,10-12,17,19-21H2,1-6H3,(H,32,38)/t22-,23+,24-,29-/m0/s1	554.722	KAHNNCGHTWSOBA-MVPDCNEZSA-N	C31H46N4O5	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3		chebi:24995		lincs	LSM-22349;	;formula	C31H46N4O5
chebi:124241				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-1-methyl-4-imidazolesulfonamide		C28H34F3N5O5S	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	InChI=1S/C28H34F3N5O5S/c1-18-12-36(19(2)16-37)27(38)23-11-22(33-42(39,40)26-15-35(4)17-32-26)9-10-24(23)41-25(18)14-34(3)13-20-5-7-21(8-6-20)28(29,30)31/h5-11,15,17-19,25,33,37H,12-14,16H2,1-4H3/t18-,19+,25+/m1/s1	OSESVERSMLPQLU-WYEJZRMESA-N	609.662		chebi:35358		lincs	LSM-35683;	;formula	C28H34F3N5O5S
chebi:58987				sildenafil citrate		5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one 2-hydroxypropane-1,2,3-tricarboxylate	InChI=1S/C22H30N6O4S.C6H8O7/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)	666.70000	OC(=O)CC(O)(CC(O)=O)C(O)=O.CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1	C28H38N6O11S	1-((3-(6,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-d)pyrimidin-5-yl)-4-ethoxyphenyl)sulfonyl)-4-methylpiperazine citrate	DEIYFTQMQPDXOT-UHFFFAOYSA-N				wikipedia	Sildenafil_Citrate;	;beilstein	9892846;	;kegg	D02229;	;formula	C28H38N6O11S;	;cas	171599-83-0;	;drugbank	DB00203
chebi:61496				alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate(3-)		InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/p-3/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78-,79-/m1/s1	C79H126N3O22P2	ManNAcA-GlcNAc-Fuc4NAc-pyrophosphorylundecaprenol	1531.80020	PSONHUYFSWYIME-QSIPGKSISA-K	C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3CO)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O	Undecaprenyl-diphospho N-acetylglucosamine-N-acetylmannosaminuronate-N-acetamido-4,6-dideoxy-D-galactose	ManNAcA-GlcNAc-Fuc4NAc-PP-lipid	4-acetamido-4,6-dideoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-mannopyranuronosyl-(1->4)-2-acetamido-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose	N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6-dideoxy-D-galactose undecaprenyl pyrophosphate(3-)	C55-PP-GlcNAc-ManNAcA-Fuc4NAc	lipid III	alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate		chebi:63551	chebi:35757		metacyc	C55-PP-GLCNAC-MANNACA-FUC4NAC;	;formula	C79H126N3O22P2
chebi:31558				Esmeraldin B		InChI=1S/C38H28N4O7/c1-17-8-4-15-28(43)29(17)38(48)49-19(3)21-10-6-12-24-31(21)41-34-30-18(2)20-9-5-13-25-35(20)42(27(30)16-23(37(46)47)33(34)39-24)26-14-7-11-22(36(44)45)32(26)40-25/h4-16,18-19,40,43H,1-3H3,(H,44,45)(H,46,47)	UFEIYIBAKOKKBK-UHFFFAOYSA-N	CC(OC(=O)c1c(C)cccc1O)c1cccc2nc3c(cc4N5c6cccc(C(O)=O)c6Nc6cccc(C(C)c4c3nc12)c56)C(O)=O	652.653	C38H28N4O7	Esmeraldin B				kegg	C12310;	;formula	C38H28N4O7
chebi:108146				4-chloro-N-(4-hydrazinyl-6-methyl-2-pyrimidinyl)benzenesulfonamide		C11H12ClN5O2S	CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)Cl)NN	BZLBBDGMWGUXOS-UHFFFAOYSA-N	313.765	InChI=1S/C11H12ClN5O2S/c1-7-6-10(16-13)15-11(14-7)17-20(18,19)9-4-2-8(12)3-5-9/h2-6H,13H2,1H3,(H2,14,15,16,17)		chebi:35358		lincs	LSM-19523;	;formula	C11H12ClN5O2S
chebi:89882				PC(o-18:1(9Z)/18:0)		PC(18:1n9/18:0)	C44H88NO7P	Lecithin	Phosphatidylcholine(36:1)	Phosphatidylcholine(18:1n9/18:0)	GPCho(18:1w9/18:0)	PC(18:1w9/18:0)	PC(18:1/18:0)	PC(36:1)	KKPRQPUSFKIYMO-GRVDSVFJSA-N	774.147	O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCCCCCCCCCCC)=O)[H])CCCCCCCC/C=C\\CCCCCCCC	Phosphatidylcholine(18:1w9/18:0)	1-Oleyl-2-stearoyl-sn-glycero-3-phosphocholine	GPCho(18:1n9/18:0)	trimethyl(2-{[(2R)-3-[(9Z)-octadec-9-en-1-yloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium	PC(O-36:1)	Phosphatidylcholine(18:1/18:0)	PC ae C36:1	GPCho(18:1/18:0)	InChI=1S/C44H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,43H,6-19,21,23-42H2,1-5H3/b22-20-/t43-/m1/s1	GPCho(36:1)		chebi:36313		hmdb	HMDB13427;	;pmid	24023812;	;formula	C44H88NO7P
chebi:28784		chebi:2224	chebi:20687		primeverose		6-O-beta-D-Xylopyranosyl-D-glucose	C11H20O10	Primeverose	XOPPYWGGTZVUFP-DLWPFLMGSA-N	InChI=1S/C11H20O10/c12-1-4(13)7(16)8(17)5(14)2-20-11-10(19)9(18)6(15)3-21-11/h1,4-11,13-19H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+/m0/s1	beta-D-Xylp-(1->6)-D-Glc	beta-D-xylopyranosyl-(1->6)-D-glucose	[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	6-O-beta-D-xylopyranosyl-D-glucose	312.27050				cas	26531-85-1;	;kegg	C08245;	;formula	C11H20O10
chebi:79179				19-hydroxynonadecanoic acid		19-hydroxy-nonadecanoic acid	InChI=1S/C19H38O3/c20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(21)22/h20H,1-18H2,(H,21,22)	omega-hydroxynonadecanoic acid	LSEAKSNIGVHVQY-UHFFFAOYSA-N	19-hydroxynonadecanoic acid	314.50320	C19H38O3	OCCCCCCCCCCCCCCCCCCC(O)=O		chebi:15904	chebi:39418	chebi:10615		reaxys	1791210;	;formula	C19H38O3;	;lipid_maps_instance	LMFA01050072
chebi:48996				6-hydroxyquinolin-2(1H)-one		InChI=1S/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12)	161.15742	6-hydroxyquinolin-2(1H)-one	6-hydroxy-2-quinolone	AQLYZDRHNHZHIS-UHFFFAOYSA-N	Oc1ccc2[nH]c(=O)ccc2c1	C9H7NO2				cas	19315-93-6;	;beilstein	1450010;	;formula	C9H7NO2
chebi:116467				N-[amino-[(4,6,7-trimethyl-2-quinazolinyl)amino]methylidene]propanamide		InChI=1S/C15H19N5O/c1-5-13(21)19-14(16)20-15-17-10(4)11-6-8(2)9(3)7-12(11)18-15/h6-7H,5H2,1-4H3,(H3,16,17,18,19,20,21)	C15H19N5O	CCC(=O)N=C(N)NC1=NC2=CC(=C(C=C2C(=N1)C)C)C	YDKSHHRXNDNKDE-UHFFFAOYSA-N	285.345				lincs	LSM-27921;	;formula	C15H19N5O
chebi:16515		chebi:1434	chebi:11733	chebi:19937		3-ADP-glyceric acid		3-(ADP)-glycerate	3-ADP-glyceric acid	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCC(O)C(O)=O)[C@@H](O)[C@H]1O	3-{[(adenosin-5'-yl)(hydroxy)phosphoryloxy](hydroxy)phosphoryloxy}-2-hydroxypropanoic acid	515.26338	C13H19N5O13P2	adenosine 5'-[3-(2-carboxy-2-hydroxyethyl) dihydrogen diphosphate]	APVQTUURIRQYIT-NRJACJQQSA-N	InChI=1S/C13H19N5O13P2/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(21)8(20)6(30-12)2-29-33(26,27)31-32(24,25)28-1-5(19)13(22)23/h3-6,8-9,12,19-21H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/t5?,6-,8-,9-,12-/m1/s1		chebi:63455	chebi:25405		kegg	C02509;	;formula	C13H19N5O13P2
chebi:127431				N-[[(2S,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide		InChI=1S/C26H37N3O5S/c1-18-7-10-23(11-8-18)35(32,33)28(6)16-25-19(2)15-29(20(3)17-30)26(31)14-21-13-22(27(4)5)9-12-24(21)34-25/h7-13,19-20,25,30H,14-17H2,1-6H3/t19-,20-,25-/m1/s1	DBSYKIYQIPSYHN-UMEGOILYSA-N	C26H37N3O5S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO	503.656		chebi:35358		lincs	LSM-38989;	;formula	C26H37N3O5S
chebi:74016				16-carboxy-Delta(13)-17,18,19,20-tetranor-leukotriene E4		InChI=1S/C19H27NO7S/c20-14(19(26)27)13-28-16(15(21)9-8-12-18(24)25)10-6-4-2-1-3-5-7-11-17(22)23/h1-7,10,14-16,21H,8-9,11-13,20H2,(H,22,23)(H,24,25)(H,26,27)/b3-1-,4-2+,7-5?,10-6+/t14-,15-,16+/m0/s1	C19H27NO7S	(5Z,7E,9E,11R,12S)-11-(L-cystein-S-yl)-12-hydroxyhexadeca-3,5,7,9-tetraenedioic acid	[H]C(CC(O)=O)=C\\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O	16-carboxy-Delta(13)-17,18,19,20-tetranor-LTE4	Delta(13)-16-carboxy-tetranor-LTE4	MAFGRSDWXFSHMK-GHPSTRGMSA-N	(5Z,7E,9E,11R,12S)-11-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-12-hydroxyhexadeca-3,5,7,9-tetraenedioic acid	413.48500		chebi:27532	chebi:27093	chebi:35681	chebi:23899	chebi:83822		pmid	2174886;	;formula	C19H27NO7S
chebi:84819				1-octadecanoyl-2-[(10Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine		PC(18:0/18:2(10Z,12Z))	786.11340	InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,19,21,42H,6-14,16,18,20,22-41H2,1-5H3/b17-15-,21-19-/t42-/m1/s1	PC(18:0/18:2)	(2R)-2-[(10Z,12Z)-octadeca-10,12-dienoyloxy]-3-(octadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC\\C=C/C=C\\CCCCC	GEBIVJZAMTZGNL-PQZYZDDCSA-N	C44H84NO8P		chebi:64433		formula	C44H84NO8P;	;lipid_maps_instance	LMGP01010764
chebi:109452				LSM-20850		573.656	KFRNSSKSYNGVQA-PICNGLBESA-N	InChI=1S/C33H36FN3O5/c1-41-17-16-36-27-18-24-21-37(30(38)23-8-4-3-5-9-23)33(32(40)42-2,20-22-10-12-25(34)13-11-22)29(24)26(27)19-28(36)31(39)35-14-6-7-15-35/h3-5,8-13,19,24,29H,6-7,14-18,20-21H2,1-2H3/t24-,29+,33+/m0/s1	C33H36FN3O5	COCCN1C2=C(C=C1C(=O)N3CCCC3)[C@H]4[C@@H](C2)CN([C@@]4(CC5=CC=C(C=C5)F)C(=O)OC)C(=O)C6=CC=CC=C6		chebi:51569		lincs	LSM-20850;	;formula	C33H36FN3O5
chebi:36014		chebi:33185	chebi:25247		chloromethane		50.48722	methylchloride	R-40	CH3Cl	[H]C([H])([H])Cl	methyl chloride	NEHMKBQYUWJMIP-UHFFFAOYSA-N	monochloromethane	Methylchlorid	InChI=1S/CH3Cl/c1-2/h1H3	chloromethane	MeCl				wikipedia	Chloromethane;	;cas	74-87-3;	;kegg	C19446;	;gmelin	24898;	;formula	50.48722	CH3Cl;	;um-bbd_compid	c0599;	;beilstein	1696839;	;reaxys	1696839;	;pmid	7679475	12738255;	;metacyc	CPD-845
chebi:65119				2-hydroxy-ATP		InChI=1S/C10H16N5O14P3/c11-7-4-8(14-10(18)13-7)15(2-12-4)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1	2-hydroxyadenosine 5'-triphosphate	C10H16N5O14P3	Nc1nc(O)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O	523.18040	2-hydroxyadenosine 5'-(tetrahydrogen triphosphate)	DJHOBIUAJLDRDQ-UUOKFMHZSA-N		chebi:37045		formula	C10H16N5O14P3
chebi:24783				imine		26.01740	imine	imines	CNR3	[*]\\C([*])=N\\[*]				formula	CNR3
chebi:114182				6-phenyl-2-imidazo[2,1-b][1,3,4]thiadiazolesulfonamide		280.329	InChI=1S/C10H8N4O2S2/c11-18(15,16)10-13-14-6-8(12-9(14)17-10)7-4-2-1-3-5-7/h1-6H,(H2,11,15,16)	C10H8N4O2S2	MQUYTXDAVCOCMX-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=CN3C(=N2)SC(=N3)S(=O)(=O)N				lincs	LSM-25621;	;formula	C10H8N4O2S2
chebi:120356				2-chloro-N-[(2R,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		InChI=1S/C20H24Cl2N2O6S2/c21-14-5-8-16(9-6-14)31(26,27)23-12-11-15-7-10-18(19(13-25)30-15)24-32(28,29)20-4-2-1-3-17(20)22/h1-6,8-9,15,18-19,23-25H,7,10-13H2/t15-,18+,19+/m1/s1	QAKAPBFRRSNHFG-MNEFBYGVSA-N	C20H24Cl2N2O6S2	523.453	C1C[C@@H]([C@@H](O[C@H]1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CO)NS(=O)(=O)C3=CC=CC=C3Cl				lincs	LSM-31799;	;formula	C20H24Cl2N2O6S2
chebi:133768				PGA2-S-(R)-glutathione(2-)		[C@H]1([C@H]([C@@H](CC1=O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])/C=C/[C@H](CCCCC)O)C/C=C\\CCCC(=O)[O-]	639.760	C30H45N3O10S	prostaglandin A2-S-(R)-glutathione	XUKIKVBUXFVHNV-PVBZBVPYSA-L	InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-2/b7-4-,13-12+/t19-,20+,21+,22-,23-,25+/m0/s1		chebi:62943		pmid	9084911;	;formula	C30H45N3O10S
chebi:104820				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C29H43N3O7S	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC	InChI=1S/C29H43N3O7S/c1-20-18-32(21(2)19-33)29(34)26-16-23(31-40(35,36)25-12-10-24(37-5)11-13-25)9-14-27(26)39-22(3)8-6-7-15-38-28(20)17-30-4/h9-14,16,20-22,28,30-31,33H,6-8,15,17-19H2,1-5H3/t20-,21+,22+,28-/m1/s1	MPJVZFHLUPPQBG-DCRAHPAHSA-N	577.735		chebi:24995		lincs	LSM-16183;	;formula	C29H43N3O7S
chebi:67657				Isoadenolin F, (rel)-		C23H34O8	[H][C@@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](OC(C)=O)[C@](O)(O[C@@H]5OC)[C@@]3([C@H](O)C1=C)[C@@H]2O	438.51130	LFLIJTKINZDKGG-MJBJSSGESA-N	InChI=1S/C23H34O8/c1-10-12-9-13(25)14-21-8-6-7-20(3,4)15(21)18(30-11(2)24)23(28,31-19(21)29-5)22(14,16(10)26)17(12)27/h12-19,25-28H,1,6-9H2,2-5H3/t12-,13+,14+,15-,16-,17-,18+,19+,21-,22+,23+/m1/s1				pmid	21534539;	;formula	C23H34O8
chebi:120592				5-[(6-hydroxy-4-oxo-1-benzopyran-3-yl)methylidene]-1,3-diazinane-2,4,6-trione		XUPMGKJTBJKYGZ-UHFFFAOYSA-N	InChI=1S/C14H8N2O6/c17-7-1-2-10-8(4-7)11(18)6(5-22-10)3-9-12(19)15-14(21)16-13(9)20/h1-5,17H,(H2,15,16,19,20,21)	C14H8N2O6	C1=CC2=C(C=C1O)C(=O)C(=CO2)C=C3C(=O)NC(=O)NC3=O	300.224				lincs	LSM-32035;	;formula	C14H8N2O6
chebi:128460				(6S,7S,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C21H22BrN3O4/c1-29-16-8-6-15(7-9-16)23-21(28)24-10-17-20(13-2-4-14(22)5-3-13)18(12-26)25(17)19(27)11-24/h2-9,17-18,20,26H,10-12H2,1H3,(H,23,28)/t17-,18+,20+/m1/s1	C21H22BrN3O4	MDIYKUMEFYKWKI-HBFSDRIKSA-N	460.321	COC1=CC=C(C=C1)NC(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br				lincs	LSM-40014;	;formula	C21H22BrN3O4
chebi:29147				3,N(4)-ethenocytosine		O=c1[nH]ccc2nccn12	GICKXGZWALFYHZ-UHFFFAOYSA-N	C6H5N3O	135.12340	3,N(4)-Ethanocytosine	ethenocytosine	imidazo[1,2-c]pyrimidin-5(6H)-one	InChI=1S/C6H5N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-4H,(H,8,10)				cas	55662-66-3;	;beilstein	607434;	;formula	C6H5N3O
chebi:128291				[(1S)-2-[(4-fluorophenyl)methyl]-7-methoxy-1'-methyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		CN1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=C(C=C5)F	KCUPEQASNPUUCR-JOCHJYFZSA-N	C25H30FN3O2	423.524	InChI=1S/C25H30FN3O2/c1-28-11-9-25(10-12-28)16-29(14-17-3-5-18(26)6-4-17)22(15-30)24-23(25)20-8-7-19(31-2)13-21(20)27-24/h3-8,13,22,27,30H,9-12,14-16H2,1-2H3/t22-/m1/s1				lincs	LSM-39846;	;formula	C25H30FN3O2
chebi:65467				batzelladine B		CFRXQGXKLCOKGG-BNKKYZKKSA-N	[H][C@@]12CC[C@@]3([H])N1C(N[C@H](CCCCCCC)C2)=NC(C)=C3C(=O)OCCCCCCCCCC1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(N)=N	9-{4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidin-3-yl}nonyl (2aR,7R,8aS)-7-heptyl-4-methyl-2,2a,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate	InChI=1S/C40H67N9O4/c1-3-4-5-9-12-18-29-27-30-21-22-33-34(28(2)45-40(46-29)49(30)33)36(50)52-25-15-11-8-6-7-10-13-19-31-35(32-20-17-24-48(32)39(43)47-31)37(51)53-26-16-14-23-44-38(41)42/h29-31,33H,3-27H2,1-2H3,(H2,43,47)(H,45,46)(H4,41,42,44)/t29-,30+,31?,33-/m1/s1	1H-5,6,8b-Triazaacenaphthylene-3-carboxylic acid, 7-heptyl-2,2a,6,7,8,8a-hexahydro-4-methyl-, 9-(4-((4-((aminoiminomethyl)amino)butoxy)carbonyl)-1,2,3,5,6,7-hexahydro-1-iminopyrrolo(1,2-c)pyrimidin-3-yl)nonyl ester, (7S)-	738.01790	C40H67N9O4		chebi:33308		cas	161503-23-7;	;pmid	11674213;	;formula	C40H67N9O4
chebi:81780				Pyriminobac-methyl		InChI=1S/C17H19N3O6/c1-10(20-25-5)11-7-6-8-12(15(11)16(21)24-4)26-17-18-13(22-2)9-14(19-17)23-3/h6-9H,1-5H3/b20-10+	USSIUIGPBLPCDF-KEBDBYFISA-N	C17H19N3O6	CO\\N=C(/C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OC	361.34930		chebi:35618		cas	147411-69-6;	;kegg	C18486;	;formula	C17H19N3O6
chebi:59385				Ac-Asp-Glu-Val-Asp-H		InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1	N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-valinamide	Ac-DEVD-CHO	[H]C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(C)C	N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-N-[(1S)-2-carboxy-1-formylethyl]-L-valinamide	C20H30N4O11	502.47240	UMBVAPCONCILTL-MRHIQRDNSA-N		chebi:48030		formula	C20H30N4O11
chebi:74610				(6Z)-hexadecenoyl-CoA		PVZUHJMOMJKUEF-HATLACBZSA-N	6-cis-hexadecenoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(6Z)-hexadec-6-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(6Z)-hexadecenoyl-coenzyme A	InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h12-13,24-26,30-32,36,47-48H,4-11,14-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b13-12-/t26-,30-,31-,32+,36-/m1/s1	C37H64N7O17P3S	sapienoyl-CoA	CCCCCCCCC\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	sapienoyl-coenzyme A	6-cis-hexadecenoyl-coenzyme A	C16:1(omega-10)-CoA	1003.92700		chebi:76195	chebi:24549	chebi:85348		formula	C37H64N7O17P3S
chebi:108054				N-cyclohexyl-2-[(6-hydroxy-4-oxo-1-phenyl-2-pyrimidinyl)thio]acetamide		C1CCC(CC1)NC(=O)CSC2=NC(=O)C=C(N2C3=CC=CC=C3)O	OTOSDLPAXIHCCI-UHFFFAOYSA-N	InChI=1S/C18H21N3O3S/c22-15-11-17(24)21(14-9-5-2-6-10-14)18(20-15)25-12-16(23)19-13-7-3-1-4-8-13/h2,5-6,9-11,13,24H,1,3-4,7-8,12H2,(H,19,23)	C18H21N3O3S	359.444		chebi:35683		lincs	LSM-19431;	;formula	C18H21N3O3S
chebi:29330				nitrosodioxidanyl		InChI=1S/NO3/c2-1-4-3	XPGFERQQLIGTRR-UHFFFAOYSA-N	NO3	62.00494	nitrosodioxidanyl	oxidoperoxidonitrogen(.)	[O]ON=O	ONOO(.)	(dioxido)oxidonitrogen(.)				formula	NO3
chebi:90407				O-(3-hydroxyvaleryl)-L-carnitine		C12H23NO5	Hydroxyvalerylcarnitine	3-hydroxypentanoylcarnitine	C([C@@H](CC([O-])=O)OC(CC(CC)O)=O)[N+](C)(C)C	(3R)-3-[(3-hydroxypentanoyl)oxy]-4-(trimethylazaniumyl)butanoate	261.315	O-(3-hydroxypentanoyl)-L-carnitine	InChI=1S/C12H23NO5/c1-5-9(14)6-12(17)18-10(7-11(15)16)8-13(2,3)4/h9-10,14H,5-8H2,1-4H3/t9?,10-/m1/s1	3-hydroxyvalerylcarnitine	SHDVOJJCEZGPBX-QVDQXJPCSA-N		chebi:75659		hmdb	HMDB13132;	;reaxys	28797945;	;formula	C12H23NO5
chebi:59639				5-(6-aminohexanamido)isatin		275.30310	GGXVBVHYDFHNQU-UHFFFAOYSA-N	N-(6-aminohexanoyl)-5-aminoisatin	6-amino-N-(2,3-dioxo-2,3-dihydro-1H-indol-5-yl)hexanamide	5-[(6-aminocaproyl)amino]isatin	5-aminocaproyl-isatin	5-[(6-aminohexanoyl)amino]isatin	NCCCCCC(=O)Nc1ccc2NC(=O)C(=O)c2c1	C14H17N3O3	InChI=1S/C14H17N3O3/c15-7-3-1-2-4-12(18)16-9-5-6-11-10(8-9)13(19)14(20)17-11/h5-6,8H,1-4,7,15H2,(H,16,18)(H,17,19,20)		chebi:24793	chebi:29347		pmid	19834914;	;formula	C14H17N3O3
chebi:119562				LSM-31009		PJAYKLYFYLNPHZ-PWHSHALESA-N	InChI=1S/C24H38N2O5S/c1-5-6-20-7-8-24-22(13-20)31-23(16-25(4)15-21-9-11-30-12-10-21)18(2)14-26(19(3)17-27)32(24,28)29/h5-8,13,18-19,21,23,27H,9-12,14-17H2,1-4H3/t18-,19-,23+/m1/s1	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)CC3CCOCC3)C)[C@H](C)CO	466.636	C24H38N2O5S				lincs	LSM-31009;	;formula	C24H38N2O5S
chebi:73969				L-enduracididine		3-[(4R)-2-iminoimidazolidin-4-yl]-L-alanine	VFXRPXBQCNHQRQ-DMTCNVIQSA-N	C6H12N4O2	[H][C@]1(CNC(=N)N1)C[C@H](N)C(O)=O	172.18510	InChI=1S/C6H12N4O2/c7-4(5(11)12)1-3-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/t3-,4+/m1/s1		chebi:84076	chebi:83822		pmid	16298295;	;formula	C6H12N4O2;	;reaxys	7704757
chebi:36625				1,5-naphthyridine		VMLKTERJLVWEJJ-UHFFFAOYSA-N	1,5-naphthyridine	130.14672	c1cnc2cccnc2c1	1,5-pyridopyridine	C8H6N2	1,5-diazanaphthalene	InChI=1S/C8H6N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1-6H		chebi:36624		cas	254-79-5;	;beilstein	109350;	;gmelin	279001;	;formula	C8H6N2
chebi:98705				N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-1,3-benzodioxole-5-carboxamide		C22H25ClN2O7S	496.963	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)C2=CC3=C(C=C2)OCO3)CO)NS(=O)(=O)C4=CC=C(C=C4)Cl	WVRHSCPXBJSNMQ-BLIXFSHQSA-N	InChI=1S/C22H25ClN2O7S/c23-15-2-5-17(6-3-15)33(28,29)25-18-7-4-16(32-21(18)12-26)9-10-24-22(27)14-1-8-19-20(11-14)31-13-30-19/h1-3,5-6,8,11,16,18,21,25-26H,4,7,9-10,12-13H2,(H,24,27)/t16-,18-,21+/m1/s1				lincs	LSM-10084;	;formula	C22H25ClN2O7S
chebi:64590				monoalkyl-sn-glycero-3-phosphocholine		C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	monoalkyl-sn-glycero-3-phosphocholine	C8H18NO6PR2	255.20540		chebi:78196	chebi:64611	chebi:36313		formula	C8H18NO6PR2
chebi:106447				(4S,7S,8R)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		ISTJSGUPMUQIIL-QYWGDWMGSA-N	448.557	InChI=1S/C23H36N4O5/c1-7-10-24-23(30)27-12-15(2)21(31-6)13-26(5)22(29)19-11-18(25-17(4)28)8-9-20(19)32-14-16(27)3/h8-9,11,15-16,21H,7,10,12-14H2,1-6H3,(H,24,30)(H,25,28)/t15-,16-,21-/m0/s1	C23H36N4O5	CCCNC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C)OC[C@@H]1C)C)OC)C		chebi:24995		lincs	LSM-17806;	;formula	C23H36N4O5
chebi:6537				loracarbef monohydrate		InChI=1S/C16H16ClN3O4.H2O/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8;/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24);1H2/t10?,11-,12?;/m1./s1	C16H16ClN3O4.H2O	O.N[C@@H](C(=O)NC1C2CCC(Cl)=C(N2C1=O)C(O)=O)c1ccccc1	Loracarbef	367.785	GPYKKBAAPVOCIW-HZKXUOCSSA-N				cas	121961-22-6;	;kegg	C08109	D00916;	;formula	C16H16ClN3O4.H2O
chebi:128913				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		C33H39N5O4	InChI=1S/C33H39N5O4/c1-22-17-38(23(2)21-39)33(41)28-16-26(35-32(40)15-25-19-37(4)29-8-6-5-7-27(25)29)9-10-30(28)42-31(22)20-36(3)18-24-11-13-34-14-12-24/h5-14,16,19,22-23,31,39H,15,17-18,20-21H2,1-4H3,(H,35,40)/t22-,23+,31-/m1/s1	569.695	NHCHRXXZNQAEEO-IKBQMQIHSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)CC5=CC=NC=C5)[C@@H](C)CO				lincs	LSM-40465;	;formula	C33H39N5O4
chebi:58710				UDP-beta-L-threo-pentopyranos-4-ulose(2-)		URJZIQLTPCJVMW-QNSCKLTRSA-L	InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t6-,8+,9-,10-,11-,12-,13-/m1/s1	C14H18N2O16P2	UDP-beta-L-threo-pentopyranos-4-ulose	uridine 5'-[3-(beta-L-threo-pentopyranosyl-4-ulose) diphosphate]	O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	532.24400				formula	C14H18N2O16P2
chebi:61347				1-decyl-3-methylimidazolium		[C10mim]	CCCCCCCCCCn1cc[n+](C)c1	223.37760	1-decyl-3-methyl-1H-imidazol-3-ium	C14H27N2	InChI=1S/C14H27N2/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16/h12-14H,3-11H2,1-2H3/q+1	LDVVBLGHGCHZBJ-UHFFFAOYSA-N		chebi:61321		formula	C14H27N2
chebi:75140				2'-oleoylcardiolipin(2-)		1-1'-diacyl-2-acyl-2'-(9Z)-octadecenoyl-cardiolipin(2-)	1'-[1,2-diacyl-sn-glycero-3-phospho],3'-[1-acyl,2-(9Z)-octadecenoyl-sn-glycero-3-phospho]-glycerol	C30H49O17P2R3	1-1'-diacyl-2-acyl-2'-oleoylcardiolipin(2-)	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O		chebi:62237		formula	C30H49O17P2R3
chebi:118879				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3-oxanyl]benzamide		C27H28N2O4	HQJSXCNUPDQHFZ-UBFVSLLYSA-N	InChI=1S/C27H28N2O4/c30-18-25-24(29-27(32)21-9-5-2-6-10-21)16-15-23(33-25)17-26(31)28-22-13-11-20(12-14-22)19-7-3-1-4-8-19/h1-14,23-25,30H,15-18H2,(H,28,31)(H,29,32)/t23-,24-,25-/m1/s1	444.523	C1C[C@H]([C@H](O[C@H]1CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3)CO)NC(=O)C4=CC=CC=C4				lincs	LSM-30328;	;formula	C27H28N2O4
chebi:121584				3-[[[1-[(4-fluorophenyl)methyl]-5-tetrazolyl]methyl-(2-hydroxyethyl)amino]methyl]-7-methyl-1H-quinolin-2-one		C22H23FN6O2	422.456	GNLUMNUWMHGOMG-UHFFFAOYSA-N	InChI=1S/C22H23FN6O2/c1-15-2-5-17-11-18(22(31)24-20(17)10-15)13-28(8-9-30)14-21-25-26-27-29(21)12-16-3-6-19(23)7-4-16/h2-7,10-11,30H,8-9,12-14H2,1H3,(H,24,31)	CC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CCO)CC3=NN=NN3CC4=CC=C(C=C4)F				lincs	LSM-33027;	;formula	C22H23FN6O2
chebi:108698				N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		443.540	C23H33N5O4	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C)[C@H](C)CO	ADWJBSWPWOPVMW-NBQZKYEYSA-N	InChI=1S/C23H33N5O4/c1-14-11-28(16(3)13-29)23(31)17-8-7-9-18(21(17)32-20(14)12-26(4)5)24-22(30)19-10-15(2)25-27(19)6/h7-10,14,16,20,29H,11-13H2,1-6H3,(H,24,30)/t14-,16+,20-/m0/s1				lincs	LSM-20097;	;formula	C23H33N5O4
chebi:34264		chebi:47078		2-bromophenol		2-BROMOPHENOL	173.00730	2-Bromophenol	o-Bromophenol	2-bromophenol	C6H5BrO				cas	95-56-7;	;pdbechem	2BR;	;kegg	C14841;	;formula	173.00730	C6H5BrO
chebi:8491				propiomazine		2-Propionyl-10-(2-(dimethylamino)propyl)phenothiazine	CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1	3-Propionyl-10-dimethylaminoisopropylphenothiazine	UVOIBTBFPOZKGP-UHFFFAOYSA-N	C20H24N2OS	InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3	propiomazine	10-(2-Dimethylaminopropyl)-2-propionylphenothiazine	propiomazina	1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}propan-1-one	340.48344	propiomazinum		chebi:76224		wikipedia	Propiomazine;	;beilstein	39712;	;kegg	D02361	C07405;	;hmdb	HMDB14915;	;formula	C20H24N2OS;	;drugbank	DB00777;	;cas	362-29-8;	;patent	FR1176919;	;reaxys	39712
chebi:97875				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-morpholin-4-ylethanone		C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC=CC(=C3)C4=CC=NC=C4)O)O[C@@H]1CC(=O)N5CCOCC5	C27H35N3O5	VMOCTUISBGPURH-ZJSPYRCASA-N	InChI=1S/C27H35N3O5/c31-23-17-30(16-20-2-1-3-22(14-20)21-6-8-28-9-7-21)25-5-4-24(35-26(25)19-34-18-23)15-27(32)29-10-12-33-13-11-29/h1-3,6-9,14,23-26,31H,4-5,10-13,15-19H2/t23-,24+,25-,26+/m1/s1	481.585				lincs	LSM-9254;	;formula	C27H35N3O5
chebi:76651				(2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA		SGFMOELYADHXRG-PUSKVLHNSA-N	(2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-coenzyme A	1134.11300	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,11Z,14Z,17Z,20Z,23Z)-hexacosa-2,11,14,17,20,23-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C47H74N7O17P3S	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C47H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,26-27,34-36,40-42,46,57-58H,4,7,10,13,16,19-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b6-5-,9-8-,12-11-,15-14-,18-17-,27-26+/t36-,40-,41-,42+,46-/m1/s1		chebi:61910	chebi:51006		formula	C47H74N7O17P3S
chebi:99995				2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-phenylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide		CUJGJHGFROPBKV-ODGPQVTHSA-N	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CC=C4)CC(=O)NCCOC	C27H33N3O6	InChI=1S/C27H33N3O6/c1-30-22-10-9-20(16-25(31)28-12-13-34-2)36-24(22)17-35-23-11-8-19(15-21(23)27(30)33)29-26(32)14-18-6-4-3-5-7-18/h3-8,11,15,20,22,24H,9-10,12-14,16-17H2,1-2H3,(H,28,31)(H,29,32)/t20-,22-,24+/m0/s1	495.568		chebi:22160		lincs	LSM-11374;	;formula	C27H33N3O6
chebi:98059				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-methoxyphenyl)methyl]acetamide		531.644	IQZRHVPMCXNVFS-KMPDWKOJSA-N	InChI=1S/C31H37N3O5/c1-37-29-8-3-2-6-25(29)17-33-31(36)16-27-9-10-28-30(39-27)21-38-20-26(35)19-34(28)18-22-5-4-7-24(15-22)23-11-13-32-14-12-23/h2-8,11-15,26-28,30,35H,9-10,16-21H2,1H3,(H,33,36)/t26-,27-,28-,30+/m1/s1	C31H37N3O5	COC1=CC=CC=C1CNC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3CC4=CC=CC(=C4)C5=CC=NC=C5)O				lincs	LSM-9438;	;formula	C31H37N3O5
chebi:16221		chebi:5450	chebi:12844	chebi:39668	chebi:26702	chebi:26703		sn-glycerol 1-phosphate		L-(glycerol 1-phosphate)	C3H9O6P	SN-GLYCEROL-1-PHOSPHATE	OC[C@H](O)COP(O)(O)=O	D-(glycerol 3-phosphate)	InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m0/s1	(2S)-2,3-dihydroxypropyl dihydrogen phosphate	AWUCVROLDVIAJX-VKHMYHEASA-N	172.07372	sn-Gro-1-P	sn-glycerol 1-(dihydrogen phosphate)	L-Glycerol 1-phosphate	sn-Glycerol 1-phosphate		chebi:14336		cas	5746-57-6;	;pdbechem	1GP;	;kegg	C00623;	;formula	C3H9O6P;	;beilstein	1723976;	;metacyc	SN-GLYCEROL-1-PHOSPHATE;	;pmid	15066037	8586635	16428851;	;reaxys	1723976
chebi:7051				myosmine		DPNGWXJMIILTBS-UHFFFAOYSA-N	Myosmine	InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2	146.189	C1CN=C(C1)c1cccnc1	C9H10N2				cas	532-12-7;	;lincs	LSM-6643;	;kegg	C10160;	;knapsack	C00002056;	;formula	C9H10N2
chebi:109589				3-(2-pyridinyl)-6-(2-pyridinylmethylthio)pyridazine		C1=CC=NC(=C1)CSC2=NN=C(C=C2)C3=CC=CC=N3	InChI=1S/C15H12N4S/c1-3-9-16-12(5-1)11-20-15-8-7-14(18-19-15)13-6-2-4-10-17-13/h1-10H,11H2	C15H12N4S	280.349	BMHGUWQJWGVXMD-UHFFFAOYSA-N				lincs	LSM-21017;	;formula	C15H12N4S
chebi:124441				4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C28H38N4O6	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@H](C)CO	IVCWXLSTMUVHLA-RRQZXNHTSA-N	InChI=1S/C28H38N4O6/c1-17(2)29-28(37)30-22-10-11-24-23(12-22)26(34)32(19(4)16-33)13-18(3)25(38-24)15-31(5)14-20-6-8-21(9-7-20)27(35)36/h6-12,17-19,25,33H,13-16H2,1-5H3,(H,35,36)(H2,29,30,37)/t18-,19-,25+/m1/s1	526.626		chebi:22723		lincs	LSM-35883;	;formula	C28H38N4O6
chebi:118762				N-[2-[(2R,5S,6R)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-oxanecarboxamide		CC1=C(C(=NO1)C)NC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)C3CCOCC3	FADSLUGYRKRULA-IKGGRYGDSA-N	C20H32N4O6	424.492	InChI=1S/C20H32N4O6/c1-12-18(13(2)30-24-12)23-20(27)22-16-4-3-15(29-17(16)11-25)5-8-21-19(26)14-6-9-28-10-7-14/h14-17,25H,3-11H2,1-2H3,(H,21,26)(H2,22,23,27)/t15-,16+,17+/m1/s1				lincs	LSM-30211;	;formula	C20H32N4O6
chebi:71289				alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		InChI=1S/C36H61N3O26/c1-9(45)37-17-23(51)28(14(6-42)57-32(17)56)64-36-27(55)31(21(49)13(5-41)59-36)65-34-19(39-11(3)47)24(52)29(15(7-43)60-34)63-35-26(54)25(53)30(16(8-44)61-35)62-33-18(38-10(2)46)22(50)20(48)12(4-40)58-33/h12-36,40-44,48-56H,4-8H2,1-3H3,(H,37,45)(H,38,46)(H,39,47)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-,25-,26-,27-,28-,29-,30+,31+,32-,33-,34+,35+,36+/m1/s1	N-acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	C36H61N3O26	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O	GlcNAcalpha1-4Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta	951.87400	alpha-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc	WXGMZUKIYVGYSP-GANSVRAVSA-N				pmid	19443021;	;formula	C36H61N3O26
chebi:112959				5-(2-naphthalenylmethylidene)-1,3-diazinane-2,4,6-trione		FDEWNHZLVHMLEY-UHFFFAOYSA-N	C15H10N2O3	C1=CC=C2C=C(C=CC2=C1)C=C3C(=O)NC(=O)NC3=O	InChI=1S/C15H10N2O3/c18-13-12(14(19)17-15(20)16-13)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H,(H2,16,17,18,19,20)	266.252				lincs	LSM-24369;	;formula	C15H10N2O3
chebi:47785				AMP-PNP		Adenylyl imidodiphosphate	InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1	AMPPNP	506.19650	5'-O-(hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)adenosine	O(5')-(1,2-dihydroxy-2-phosphonoaminodiphosphoryl)adenosine	adenyl-5'-yl imidodiphosphate	gamma-Imino-ATP	PVKSNHVPLWYQGJ-KQYNXXCUSA-N	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)NP(O)(O)=O)[C@@H](O)[C@H]1O	C10H17N6O12P3		chebi:37096		cas	25612-73-1;	;beilstein	1064472;	;formula	C10H17N6O12P3
chebi:6039				isopimaric acid		MXYATHGRPJZBNA-KRFUXDQASA-N	302.45100	Isopimaric acid	C20H30O2	(13S)-pimara-7,15-dien-18-oic acid	4-Epi-isopimaric acid	InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1	[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)=O)C=C	(1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid		chebi:25384		beilstein	2293612;	;cas	5835-26-7;	;kegg	C09118;	;knapsack	C00003444;	;formula	C20H30O2
chebi:69508				rubiarboside G 28-acetate		InChI=1S/C44H72O15/c1-20(2)23-15-25(48)37-43(8)12-9-22-30(42(43,7)13-14-44(23,37)19-56-21(3)46)24(47)16-28-40(4,5)29(10-11-41(22,28)6)59-39-36(54)34(52)32(50)27(58-39)18-55-38-35(53)33(51)31(49)26(17-45)57-38/h9,20,23-39,45,47-54H,10-19H2,1-8H3/t23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,41+,42-,43+,44+/m0/s1	[(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-9-{[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-1,2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-3aH-cyclopenta[a]chrysen-3a-yl]methyl acetate	841.03350	CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]21C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	IWIDIYBHYIVHDJ-CDWPMCCOSA-N	C44H72O15	28-acetoxy-3beta,7beta,19alpha-trihydroxyarbor- 9(11)-en-3-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside		chebi:47622	chebi:22798		reaxys	22020826;	;formula	C44H72O15;	;pmid	21973054
chebi:119006				N-[(2R,3R,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide		C1C[C@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC=CC=C2F)CO)NC(=O)C3=NC=CN=C3	InChI=1S/C20H23FN4O4/c21-15-4-2-1-3-13(15)10-24-19(27)9-14-5-6-16(18(12-26)29-14)25-20(28)17-11-22-7-8-23-17/h1-4,7-8,11,14,16,18,26H,5-6,9-10,12H2,(H,24,27)(H,25,28)/t14-,16+,18-/m0/s1	C20H23FN4O4	MINIXHYBIVPWCS-LESCRADOSA-N	402.420				lincs	LSM-30455;	;formula	C20H23FN4O4
chebi:66989				N-(2-hydroxytetracosanoyl)eicosasphinganine		N-(2-hydroxytetracosanoyl)-eicosasphinganine	C44H89NO4	RZJNRDSXESJUNA-WJYGDXIFSA-N	696.18180	InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-43(48)44(49)45-41(40-46)42(47)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h41-43,46-48H,3-40H2,1-2H3,(H,45,49)/t41-,42+,43?/m0/s1	CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC	N-(2-hydroxytetracosanoyl)-C20-sphinganine	DHC-B' 20:0/24:0	N-[(2S,3R)-1,3-dihydroxyicosan-2-yl]-2-hydroxytetracosanamide	Cer(d20:0/24:0(2OH))	N-(2-hydroxytetracosanoyl)icosasphinganine		chebi:71984		formula	C44H89NO4;	;lipid_maps_instance	LMSP02020039
chebi:19023				1-amino-2-ethylcyclopropanecarboxylic acid		C6H11NO2	CCC1CC1(N)C(O)=O	129.15700	InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)	1-amino-2-ethylcyclopropane-1-carboxylic acids	RLHIWMRQDUCBDO-UHFFFAOYSA-N		chebi:52448		formula	C6H11NO2
chebi:110425				2-[(1R,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		C24H30N4O5	InChI=1S/C24H30N4O5/c1-28(2)13-23(31)27-16-5-6-20-18(8-16)19-9-17(32-21(14-29)24(19)33-20)10-22(30)26-12-15-4-3-7-25-11-15/h3-8,11,17,19,21,24,29H,9-10,12-14H2,1-2H3,(H,26,30)(H,27,31)/t17-,19+,21-,24-/m1/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CN=CC=C4	454.520	DYFXALJZQJAGQY-RMIRKMSDSA-N		chebi:22475		lincs	LSM-21872;	;formula	C24H30N4O5
chebi:111619				4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C28H38N4O6	IVCWXLSTMUVHLA-XHNVNVPESA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@@H](C)CO	InChI=1S/C28H38N4O6/c1-17(2)29-28(37)30-22-10-11-24-23(12-22)26(34)32(19(4)16-33)13-18(3)25(38-24)15-31(5)14-20-6-8-21(9-7-20)27(35)36/h6-12,17-19,25,33H,13-16H2,1-5H3,(H,35,36)(H2,29,30,37)/t18-,19-,25+/m0/s1	526.626		chebi:22723		lincs	LSM-23033;	;formula	C28H38N4O6
chebi:80814				Cyperolone		InChI=1S/C15H24O2/c1-10(2)12-5-7-14(4)8-6-13(17)15(14,9-12)11(3)16/h12-13,17H,1,5-9H2,2-4H3/t12-,13+,14+,15+/m1/s1	C15H24O2	CC(=C)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@]2(C1)C(C)=O	YALFFHSIVPCNLF-QPSCCSFWSA-N	236.34990				cas	13741-46-3;	;kegg	C16946;	;formula	C15H24O2
chebi:107891				[4-[(2,4-dichlorophenoxy)methyl]phenyl]-(4-methyl-1-piperazinyl)methanone		C19H20Cl2N2O2	InChI=1S/C19H20Cl2N2O2/c1-22-8-10-23(11-9-22)19(24)15-4-2-14(3-5-15)13-25-18-7-6-16(20)12-17(18)21/h2-7,12H,8-11,13H2,1H3	NRYVKUUAQCDZHH-UHFFFAOYSA-N	CN1CCN(CC1)C(=O)C2=CC=C(C=C2)COC3=C(C=C(C=C3)Cl)Cl	379.281		chebi:22702		lincs	LSM-19268;	;formula	C19H20Cl2N2O2
chebi:109895				beta-carboline		beta-carboline	9H-beta-carboline	C11H8N2	AIFRHYZBTHREPW-UHFFFAOYSA-N	168.19460	9H-beta-Carboline	Norharman	Norharmane	InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H	9H-pyrido[3,4-b]indole	2,9-Diazafluorene	c1ccc2c(c1)[nH]c1cnccc21	Carbazoline	9H-Pyrido(3,4-B)indole	2-Azacarbazole				wikipedia	Beta-Carboline;	;cas	244-63-3;	;pdbechem	NRH;	;kegg	C20157;	;hmdb	HMDB12897;	;formula	C11H8N2;	;beilstein	128414;	;metacyc	CPD-15304;	;pmid	23600147	8070089;	;lincs	LSM-19021;	;reaxys	128414
chebi:15911		chebi:23647	chebi:14131	chebi:4455		desulfoglucotropeolin		desulfoglucotropeolin	QXWFHEDNDCNERW-LPUQOGTASA-N	C14H19NO6S	OC[C@H]1O[C@@H](SC(Cc2ccccc2)=NO)[C@H](O)[C@@H](O)[C@@H]1O	Desulfoglucotropeolin	InChI=1S/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2/t9-,11-,12+,13-,14+/m1/s1	1-S-(N-hydroxy-2-phenylethanimidoyl)-1-thio-beta-D-glucopyranose	329.36980		chebi:25750		kegg	C01069;	;reaxys	39056;	;formula	C14H19NO6S
chebi:106921				1-(4-fluorophenyl)-3-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C29H41FN4O5	544.659	QNMRQELCDYNENZ-CQXYJFHHSA-N	InChI=1S/C29H41FN4O5/c1-19-17-34(20(2)18-35)28(36)25-15-24(33-29(37)32-23-10-8-22(30)9-11-23)12-13-26(25)39-21(3)7-5-6-14-38-27(19)16-31-4/h8-13,15,19-21,27,31,35H,5-7,14,16-18H2,1-4H3,(H2,32,33,37)/t19-,20-,21+,27-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-18275;	;formula	C29H41FN4O5
chebi:41967				diphenylacetic acid		alpha-phenylbenzeneacetic acid	diphenylethanoic acid	212.24390	C14H12O2	PYHXGXCGESYPCW-UHFFFAOYSA-N	2,2-diphenylacetic acid	diphenylacetic acid	InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)	OC(=O)C(c1ccccc1)c1ccccc1		chebi:25384		pdbechem	DFA;	;formula	C14H12O2;	;cas	117-34-0;	;drugbank	DB03588;	;reaxys	1910978;	;pmid	6128832	414462
chebi:122714				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenoxybenzamide		C30H35N3O5	XTWYRSBCEBGZBY-CJYOKPGZSA-N	InChI=1S/C30H35N3O5/c1-20-17-31-21(2)19-37-27-16-23(13-14-26(27)30(35)33(3)18-28(20)36-4)32-29(34)22-9-8-12-25(15-22)38-24-10-6-5-7-11-24/h5-16,20-21,28,31H,17-19H2,1-4H3,(H,32,34)/t20-,21-,28+/m1/s1	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C	517.617		chebi:35618		lincs	LSM-34157;	;formula	C30H35N3O5
chebi:39663				(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol		(3R,4R)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-(HYDROXYMETHYL)PYRROLIDIN-3-OL	263.29588	C12H17N5O2	InChI=1S/C12H17N5O2/c13-12-11-10(15-6-16-12)7(1-14-11)2-17-3-8(5-18)9(19)4-17/h1,6,8-9,14,18-19H,2-5H2,(H2,13,15,16)/t8-,9+/m1/s1	(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol	HYYXEHQHMXTTFP-BDAKNGLRSA-N	[H]OC([H])([H])[C@@]1([H])C([H])([H])N(C([H])([H])c2c([H])n([H])c3c(nc([H])nc23)N([H])[H])C([H])([H])[C@]1([H])O[H]				pdbechem	223;	;formula	C12H17N5O2
chebi:133689				catechol beta-D-glucuronide		C12H14O8	catechol beta-glucuronide	2-hydroxyphenyl beta-D-glucuronide	catechol glucuronide	ICPYZFZFSLTYID-GOVZDWNOSA-N	Diphenol glucuronide	InChI=1S/C12H14O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1	2-hydroxyphenyl beta-D-glucosiduronic acid	C=1C=CC=C(C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O	286.235	2-Hydroxyphenyl-beta-D-glucopyranosiduronic acid	2-hydroxyphenyl beta-D-glucopyranosiduronic acid		chebi:24302		cas	28623-57-6;	;hmdb	HMDB59998;	;reaxys	28151899;	;formula	C12H14O8;	;pmid	1687010
chebi:73494				Glu-Glu-Gly		SJPMNHCEWPTRBR-BQBZGAKWSA-N	N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(O)=O	333.29460	E-E-G	EEG	InChI=1S/C12H19N3O8/c13-6(1-3-8(16)17)11(22)15-7(2-4-9(18)19)12(23)14-5-10(20)21/h6-7H,1-5,13H2,(H,14,23)(H,15,22)(H,16,17)(H,18,19)(H,20,21)/t6-,7-/m0/s1	L-Glu-L-Glu-L-Gly	L-alpha-glutamyl-L-alpha-glutamylglycine	C12H19N3O8		chebi:47923		formula	C12H19N3O8
chebi:96173				3-[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		CBOPBGRHGQIOTR-BXOOBUKZSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	InChI=1S/C32H40N4O7S/c1-21-18-36(22(2)20-37)44(40,41)30-15-10-24(23-8-7-9-25(16-23)31(38)34(3)4)17-28(30)43-29(21)19-35(5)32(39)33-26-11-13-27(42-6)14-12-26/h7-17,21-22,29,37H,18-20H2,1-6H3,(H,33,39)/t21-,22+,29+/m1/s1	C32H40N4O7S	624.750				lincs	LSM-7552;	;formula	C32H40N4O7S
chebi:93073				(3S)-3-(2-methylpropyl)-4-oxo-3-phenyldiazetidine-1,2-dicarboxylic acid dimethyl ester		C16H20N2O5	InChI=1S/C16H20N2O5/c1-11(2)10-16(12-8-6-5-7-9-12)13(19)17(14(20)22-3)18(16)15(21)23-4/h5-9,11H,10H2,1-4H3/t16-/m0/s1	320.341	PCIUZCZLNGIZPT-INIZCTEOSA-N	CC(C)C[C@@]1(C(=O)N(N1C(=O)OC)C(=O)OC)C2=CC=CC=C2				lincs	LSM-3364;	;formula	C16H20N2O5
chebi:39893				4-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid		XHDKIDMFBWLHAX-GONBZBRSSA-N	InChI=1S/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-6-5-24-16-8-10-1-3-11(4-2-10)14(21)22/h1-4,7-9H,5-6H2,(H,21,22)(H2,18,19,20,23)/b16-8+,17-9+	346.29502	C15H14N4O6	[H]OC(=O)c1c([H])c([H])c(c([H])c1[H])C(\\[H])=N\\OC([H])([H])C([H])([H])O\\N=C(/[H])c1c([H])c(=O)n([H])c(=O)n1[H]	4-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid	4-[(1E,7E)-8-(2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-YL)-3,6-DIOXA-2,7-DIAZAOCTA-1,7-DIEN-1-YL]BENZOIC ACID		chebi:22307	chebi:22723		pdbechem	302;	;formula	C15H14N4O6
chebi:68295				inumakilactone		C19H22O7	InChI=1S/C19H22O7/c1-6(2)13-19-7(5-8(20)23-13)17(3)11-9(15(19)26-19)25-16(22)18(11,4)12(21)10-14(17)24-10/h5-6,9-15,21H,1-4H3/t9-,10+,11+,12-,13+,14+,15+,17+,18+,19+/m0/s1	(1aR,1bS,3aR,3bR,4R,4aR,5aS,5bS,9R,9aR)-4-hydroxy-3a,5b-dimethyl-9-(propan-2-yl)-1a,1b,3a,3b,4,4a,5a,5b-octahydro-3H,7H-oxireno[5,6][2]benzofuro[7,1-fg]oxireno[i]isochromene-3,7-dione	[H][C@]12O[C@@]1([H])[C@]1(C)C3=CC(=O)O[C@H](C(C)C)[C@]33O[C@@H]3[C@@]3([H])OC(=O)[C@@](C)([C@H]2O)[C@@]13[H]	362.37380	JGSUCIMBMLTPHC-OGSKSCCRSA-N		chebi:32955	chebi:37581	chebi:18946	chebi:49193		pmid	21306129;	;formula	C19H22O7;	;reaxys	21394580
chebi:66936				(2Z,4E)-2-hydroxy-6-oxonona-2,4-dienedioic acid		C9H10O6	(2Z,4E)-2-hydroxy-6-oxonona-2,4-dienedioic acid	RFENOVFRMPRRJI-YDCWOTKKSA-N	OC(=O)CCC(=O)\\C=C\\C=C(/O)C(O)=O	214.17210	InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/b2-1+,7-3-		chebi:17367		reaxys	6923341;	;formula	C9H10O6
chebi:31974				Pentagastrin		C37H49N7O9S	Pentagastrin				cas	5534-95-2;	;kegg	D01631;	;formula	C37H49N7O9S
chebi:126144				(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(2-benzofuranyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC4=CC=CC=C4O3)O[C@H]1CN(C)CC5=CC6=C(C=C5)OCO6)[C@H](C)CO	C31H33N3O6	InChI=1S/C31H33N3O6/c1-19-14-34(20(2)17-35)31(36)24-11-23(27-12-22-6-4-5-7-25(22)39-27)13-32-30(24)40-29(19)16-33(3)15-21-8-9-26-28(10-21)38-18-37-26/h4-13,19-20,29,35H,14-18H2,1-3H3/t19-,20+,29-/m0/s1	543.611	FFQVOCVWRNAJCW-LNIFMVABSA-N				lincs	LSM-37711;	;formula	C31H33N3O6
chebi:106714				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C22H37N3O5S/c1-7-11-25-13-16(3)21(29-6)14-24(5)22(26)19-12-18(23-31(27,28)8-2)9-10-20(19)30-15-17(25)4/h9-10,12,16-17,21,23H,7-8,11,13-15H2,1-6H3/t16-,17-,21+/m1/s1	C22H37N3O5S	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@H]1C)C)OC)C	IIWCVUJRFUKBIA-LZJOCLMNSA-N	455.613		chebi:24995		lincs	LSM-18071;	;formula	C22H37N3O5S
chebi:67469				15-hydroxyajubractin C		CCC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4CC(O)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1	C29H44O10	552.65370	RZHRFYOKQJTDFE-RAHYLWCHSA-N	(1R,2S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S,3aS,6aR)-5-hydroxyhexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylbutanoate	InChI=1S/C29H44O10/c1-7-15(2)25(33)37-21-9-8-20-27(6,22-11-19-12-24(32)39-26(19)38-22)16(3)10-23(36-18(5)31)28(20,13-34-17(4)30)29(21)14-35-29/h15-16,19-24,26,32H,7-14H2,1-6H3/t15?,16-,19+,20-,21+,22+,23+,24?,26-,27+,28+,29-/m1/s1		chebi:133131	chebi:47622		pmid	21539300;	;formula	C29H44O10
chebi:62441				soyasapogenol B 3-O-beta-glucuronate		C36H57O9	soyasapogenol B 3-O-beta-D-glucuronate	(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl beta-D-glucopyranosiduronate	soyasapogenol B 3-O-beta-glucuronide(1-)	InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1	[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C	NARQRJFIZNOSJV-JIHAXZPOSA-M	633.83240		chebi:63551	chebi:35757		pmid	12172845;	;formula	C36H57O9
chebi:60286				1-palmitoyl-2-oleoyl phosphatidylethanolamine		CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C/CCCCCCCC	3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propyl hexadecanoate	POPE	2-oleoyl-1-palmitoyl phosphatidylethanolamine	1-Palmitoyl-2-oleoylphosphatidylethanolamine	1-Pops	717.99640	FHQVHHIBKUMWTI-ZCXUNETKSA-N	2-oleoyl-1-palmitoylphosphatidylethanolamine	C39H76NO8P	InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-		chebi:16038		beilstein	6760305;	;kegg	C13877;	;formula	C39H76NO8P;	;lipid_maps_instance	LMGP02010018;	;cas	10015-88-0;	;pmid	2112249
chebi:60872				leucodopachrome		InChI=1S/C9H9NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10-12H,1H2,(H,13,14)/t6-/m0/s1	(S)-5,6-dihydroxyindoline-2-carboxylic acid	Leucodopachrome	JDWYRSDDJVCWPB-LURJTMIESA-N	195.17210	cyclo-Dopa	(2S)-5,6-dihydroxy-2,3-dihydro-1H-indole-2-carboxylic acid	C9H9NO4	OC(=O)[C@@H]1Cc2cc(O)c(O)cc2N1	(S)-2-carboxy-5,6-dihydroxyindoline	L-2-carboxy-2,3-dihydro-5,6-dihydroxyindole	Leukodopachrome	cyclodopa		chebi:35868		cas	18766-67-1;	;beilstein	480086;	;kegg	C05604;	;pmid	11987411;	;formula	C9H9NO4
chebi:71507				anthocyanidin 5-O-beta-D-glucoside 3-O-beta-D-sambubioside		anthocyanidin 5-O-beta-D-glucoside 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]s	anthocyanidin 5-O-beta-D-glucoside 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]	anthocyanidin 5-O-beta-D-glucoside 3-O-beta-D-sambubiosides	OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4cc([*])c(O)c([*])c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O	C32H37O19R2		chebi:22569		formula	C32H37O19R2
chebi:113965				N-[[(2R,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide		C22H28BrN3O5S	InChI=1S/C22H28BrN3O5S/c1-14-5-7-18(8-6-14)32(29,30)25(4)12-20-15(2)11-26(16(3)13-27)22(28)19-9-17(23)10-24-21(19)31-20/h5-10,15-16,20,27H,11-13H2,1-4H3/t15-,16-,20-/m0/s1	526.445	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)Br)[C@@H](C)CO	RBKHQDVGCDKRON-FTRWYGJKSA-N		chebi:35358		lincs	LSM-25397;	;formula	C22H28BrN3O5S
chebi:30966		chebi:18722	chebi:5459		glycidol		Glycidol	oxiranemethanol	InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2	C3H6O2	[H]C1(CO)CO1	CTKINSOISVBQLD-UHFFFAOYSA-N	2,3-epoxy-1-propanol	3-hydroxy-1,2-epoxypropane	oxiran-2-ylmethanol	74.07854	(RS)-3-hydroxy-1,2-epoxypropane	3-hydroxypropylene oxide		chebi:32955	chebi:15734		cas	556-52-5;	;kegg	C10920;	;formula	C3H6O2;	;gmelin	49490;	;um-bbd_compid	c0079;	;beilstein	383562	79784
chebi:129861				1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C37H46Cl2N4O7/c1-23-18-43(24(2)21-44)36(45)29-16-27(40-37(46)41-28-10-13-33-34(17-28)49-22-48-33)9-12-32(29)50-25(3)7-5-6-14-47-35(23)20-42(4)19-26-8-11-30(38)31(39)15-26/h8-13,15-17,23-25,35,44H,5-7,14,18-22H2,1-4H3,(H2,40,41,46)/t23-,24+,25-,35+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl	729.691	C37H46Cl2N4O7	APSCYXRJDHETQP-RKRQLMNWSA-N		chebi:24995		lincs	LSM-41412;	;formula	C37H46Cl2N4O7
chebi:126285				(8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		C30H35N3O3	485.618	ZOMDAKIXTYYPTB-YTCPBCGMSA-N	InChI=1S/C30H35N3O3/c1-21-7-3-4-8-26(21)22-9-11-23(12-10-22)29-27-19-32(17-5-6-18-33(27)28(29)20-34)30(35)31-24-13-15-25(36-2)16-14-24/h3-4,7-16,27-29,34H,5-6,17-20H2,1-2H3,(H,31,35)/t27-,28-,29+/m0/s1	CC1=CC=CC=C1C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)NC5=CC=C(C=C5)OC				lincs	LSM-37851;	;formula	C30H35N3O3
chebi:16126		chebi:63279	chebi:11724	chebi:1429	chebi:19931		3-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-N-acetyl-D-glucosamine		3-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-2-acetamido-2-deoxy-D-glucose	C14H21NO11	379.31668	DLGJWSVWTWEWBJ-UCFDOFRFSA-N	3-(4-deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O	InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9+,10+,11+,13+,14-/m0/s1	beta-D-4-deoxy-Delta(4)-GlcA-(1->3)-beta-D-GlcNAc	3-(4-Deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-2-acetamido-2-deoxy-D-glucose	3-(4-Deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine	2-(acetylamino)-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-glucopyranose	2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-glucopyranose		chebi:132805		kegg	C04794	G10588;	;pmid	19416976;	;formula	C14H21NO11
chebi:130925				LSM-42473		416.513	TULNDZSSKZKGPL-JCYRPKCISA-N	C26H28N2O3	InChI=1S/C26H28N2O3/c29-17-23-26(21-12-10-19(11-13-21)7-6-18-4-2-1-3-5-18)22-15-27(16-25(31)28(22)23)24(30)14-20-8-9-20/h1-7,10-13,20,22-23,26,29H,8-9,14-17H2/t22-,23-,26+/m0/s1	C1CC1CC(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5				lincs	LSM-42473;	;formula	C26H28N2O3
chebi:50209				sophoraflavanone G		(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-chromen-4-one	vexibinol	424.48620	InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1	CC(=C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O	(2S)-5,7,2',4'-tetrahydroxy-8-lavandulylflavanone	XRYVAQQLDYTHCL-CMJOXMDJSA-N	C25H28O6		chebi:38742		wikipedia	Sophoraflavanone_G;	;beilstein	8594725;	;kegg	C18053;	;formula	C25H28O6;	;lipid_maps_instance	LMPK12140467;	;cas	97938-30-2;	;reaxys	8594725;	;pmid	10843587	10839220	17137127;	;metacyc	CPD-9441
chebi:82702				vorapaxar		CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\\C=C\\c2ccc(cn2)-c2cccc(F)c2)C1	ZBGXUVOIWDMMJE-QHNZEKIYSA-N	ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamate	492.58170	vorapaxar	C29H33FN2O4	InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1		chebi:23003	chebi:25000		wikipedia	Vorapaxar;	;pdbechem	VPX;	;kegg	D09765;	;formula	C29H33FN2O4;	;cas	618385-01-6;	;pmid	25262270	25012288	24211500	24444781	24627331	23530022	25138682	23396280	23426761	24729713	25129064	24402559	24676931	24962425	23501976	24750101;	;reaxys	12646121
chebi:109369				N-(1,3-dioxo-5-isoindolyl)-1,3-benzothiazole-6-carboxamide		C16H9N3O3S	InChI=1S/C16H9N3O3S/c20-14(8-1-4-12-13(5-8)23-7-17-12)18-9-2-3-10-11(6-9)16(22)19-15(10)21/h1-7H,(H,18,20)(H,19,21,22)	323.328	C1=CC2=C(C=C1C(=O)NC3=CC4=C(C=C3)C(=O)NC4=O)SC=N2	IXOYMIUQSYKGNJ-UHFFFAOYSA-N		chebi:82851		lincs	LSM-20767;	;formula	C16H9N3O3S
chebi:50736				2-carbamoylbenzoic acid		Phthalic monoamide	165.14612	o-Carbamoylbenzoic acid	Phthalamide acid	Phthalamic acid	Phthalamidic acid	2-carbamoylbenzoic acid	C8H7NO3	CYMRPDYINXWJFU-UHFFFAOYSA-N	2-(aminocarbonyl)benzoic acid	NC(=O)c1ccccc1C(O)=O	Phthalic acid monoamide	InChI=1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)		chebi:50735		cas	88-97-1;	;beilstein	1868205;	;formula	C8H7NO3
chebi:35088				p,p'-Methoxychlor olefin		1,1-Bis(p-methoxyphenyl)-2,2-dichloroethylene	1,1-Dichloro-2,2-bis(p-methoxyphenyl)ethylene	YCRYSVKEWAWTGI-UHFFFAOYSA-N	InChI=1S/C16H14Cl2O2/c1-19-13-7-3-11(4-8-13)15(16(17)18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3	p,p'-Methoxychlor olefin	COc1ccc(cc1)C(=C(Cl)Cl)c1ccc(OC)cc1	C16H14Cl2O2	309.188				cas	2132-70-9;	;kegg	C14250;	;formula	C16H14Cl2O2
chebi:99349				LSM-10728		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@@H](C)CO	500.630	InChI=1S/C31H36N2O4/c1-22-18-33(23(2)20-34)31(36)28-16-10-9-15-27(28)26-14-8-7-13-25(26)21-37-29(22)19-32(3)30(35)17-24-11-5-4-6-12-24/h4-16,22-23,29,34H,17-21H2,1-3H3/t22-,23+,29+/m1/s1	VEXUQYCDGUTBQK-AFKLWXAFSA-N	C31H36N2O4		chebi:22160		lincs	LSM-10728;	;formula	C31H36N2O4
chebi:4629		chebi:67838		diosgenin		InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1	414.62060	diosgenin	[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2	(20R,25R)-spirost-5-en-3beta-ol	WQLVFSAGQJTQCK-VKROHFNGSA-N	(3beta,25R)-spirost-5-en-3-ol	(25R)-spirost-5-en-3beta-ol	nitogenin	C27H42O3		chebi:35348		wikipedia	Diosgenin;	;kegg	C08898;	;formula	414.62060	C27H42O3;	;lipid_maps_instance	LMST01080037;	;cas	512-04-9;	;patent	US3019220;	;pmid	20622501	21990007	22901014	23302635	22719792	22754381	23246979	22904823	23423339	21391660	22837815	22266324;	;knapsack	C00003576;	;reaxys	94582
chebi:22604				arabinoxyloglucan		arabinoxyloglucans	arabinoxylogucans		chebi:18233		formula	
chebi:62107		chebi:84738		beta-D-glucosyl-N-(docosanoyl)sphingosine		N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]docosanamide	N-(docosanoyl)-1-beta-glucosyl-sphing-4-enine	C22 GlcCer	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	beta-GlcCer	beta-D-glucopyranosyl-N-(docosanoyl)sphingosine	YIGARKIIFOHVPF-CNUVFPMCSA-N	CMH	beta-D-glucosyl-N-(behenoyl)sphingosine	Glucosylceramide (d18:1/22:0)	GlcCer(d18:1/22:0)	beta-D-glucosyl-N-docosanoylsphingosine	784.20080	beta-glucosylceramide	C46H89NO8	InChI=1S/C46H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,39-41,43-46,48-49,51-53H,3-32,34,36-38H2,1-2H3,(H,47,50)/b35-33+/t39-,40+,41+,43+,44-,45+,46+/m0/s1		chebi:22801		lipid_maps_instance	LMSP0501AA07;	;pmid	15727820;	;formula	784.20080	C46H89NO8;	;reaxys	73642
chebi:23608				3,4,4-trimethylhepta-2,5-dienoyl-CoA		C31H48N7O19P3S	3,4,4-trimethylhepta-2,5-dienoyl-coenzyme A	Delta(2,5)-3,4,4-trimethylpimeloyl-coenzyme A	delta2,5-3,4,4-trimethylpimelyl-CoA	Delta(2,5)-3,4,4-trimethylpimeloyl-CoA	CC(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(C)(C)C=CC(O)=O	DEQKKPDRDCEPQL-VEUYLGJJSA-N	947.73588	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,4,4-trimethylhepta-2,5-dien-1-yl)sulfanyl]ethyl}amino)propyl]amino}butyl]dihydrogen diphosphate}	InChI=1S/C31H48N7O19P3S/c1-17(30(2,3)8-6-20(40)41)12-21(42)61-11-10-33-19(39)7-9-34-28(45)25(44)31(4,5)14-54-60(51,52)57-59(49,50)53-13-18-24(56-58(46,47)48)23(43)29(55-18)38-16-37-22-26(32)35-15-36-27(22)38/h6,8,12,15-16,18,23-25,29,43-44H,7,9-11,13-14H2,1-5H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18-,23-,24-,25+,29-/m1/s1		chebi:18100	chebi:51006		um-bbd_compid	c0412;	;formula	C31H48N7O19P3S
chebi:127352				1-[[(2S,3R)-8-(benzenesulfonamido)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C29H33FN4O6S	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO	JVHWMDYUDFIPKY-IOKPGSKQSA-N	InChI=1S/C29H33FN4O6S/c1-19-16-34(20(2)18-35)28(36)25-15-23(32-41(38,39)24-7-5-4-6-8-24)13-14-26(25)40-27(19)17-33(3)29(37)31-22-11-9-21(30)10-12-22/h4-15,19-20,27,32,35H,16-18H2,1-3H3,(H,31,37)/t19-,20+,27-/m1/s1	584.661		chebi:35358		lincs	LSM-38910;	;formula	C29H33FN4O6S
chebi:107054				N-cyclohexyl-N-ethyl-1,3-dimethyl-2,4-dioxo-5-pyrimidinesulfonamide		InChI=1S/C14H23N3O4S/c1-4-17(11-8-6-5-7-9-11)22(20,21)12-10-15(2)14(19)16(3)13(12)18/h10-11H,4-9H2,1-3H3	AKWQOYCJFYESAA-UHFFFAOYSA-N	C14H23N3O4S	329.417	S(C1=CN(C(=O)N(C1=O)C)C)(N(CC)C2CCCCC2)(=O)=O		chebi:35358		lincs	LSM-18408;	;formula	C14H23N3O4S
chebi:65196				Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0)(2-)		InChI=1S/C60H117NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(63)59(76)61-40(41(62)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)38-81-87(77,78)86-58-54(74)50(70)49(69)53(73)57(58)84-60-55(75)45(65)44(64)43(83-60)39-82-88(79,80)85-56-51(71)47(67)46(66)48(68)52(56)72/h40-58,60,62-75H,3-39H2,1-2H3,(H,61,76)(H,77,78)(H,79,80)/p-2/t40-,41+,42?,43+,44+,45-,46-,47-,48+,49+,50+,51+,52+,53-,54+,55-,56-,57+,58+,60-/m0/s1	C60H115NO25P2	(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphinato)-beta-D-mannopyranosyl]oxy}cyclohexyl phosphate	CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC	1312.49430	YIOXLZJXYRDBIN-CZJBKYDDSA-L		chebi:65230		formula	C60H115NO25P2
chebi:31708				Iofetamine hydrochloride I 123		Iofetamine hydrochloride I 123	C12H18IN.HCl	Spectamine (TN)	N-Isopropyl-p-iodoamphetamine(123I) hydrochloride				cas	85068-76-4;	;kegg	D01570;	;formula	C12H18IN.HCl
chebi:118920				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-(2-pyridinyl)acetamide		KPQAGDNSAAOMGS-KURKYZTESA-N	C20H28N4O4	CN1CCN(CC1)C(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3	388.461	InChI=1S/C20H28N4O4/c1-23-8-10-24(11-9-23)20(27)13-16-5-6-17(18(14-25)28-16)22-19(26)12-15-4-2-3-7-21-15/h2-7,16-18,25H,8-14H2,1H3,(H,22,26)/t16-,17-,18+/m1/s1				lincs	LSM-30369;	;formula	C20H28N4O4
chebi:1904				4-methylumbelliferone beta-D-glucuronide		O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)C2=CC3=C(C(=CC(O3)=O)C)C=C2	4-Methylumbelliferyl glucuronide	C16H16O9	4-Methylumbelliferone glucuronide	352.293	InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1	4-methyl-2-oxo-2H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid	4-Methylumbelliferyl beta-glucuronide	ARQXEQLMMNGFDU-JHZZJYKESA-N		chebi:15341		cas	6160-80-1;	;kegg	C11584;	;reaxys	53625;	;formula	C16H16O9
chebi:124569				N-[(2R,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		533.614	AVAQDGZIUQEYTO-KCYKTTMJSA-N	C26H32FN3O6S	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	InChI=1S/C26H32FN3O6S/c1-16-13-30(17(2)15-31)26(33)22-12-20(28-25(32)18-4-5-18)8-11-23(22)36-24(16)14-29(3)37(34,35)21-9-6-19(27)7-10-21/h6-12,16-18,24,31H,4-5,13-15H2,1-3H3,(H,28,32)/t16-,17+,24+/m1/s1		chebi:35358		lincs	LSM-36011;	;formula	C26H32FN3O6S
chebi:121375				N-[3-(dimethylsulfamoyl)phenyl]-2-(4-quinazolinylthio)acetamide		CN(C)S(=O)(=O)C1=CC=CC(=C1)NC(=O)CSC2=NC=NC3=CC=CC=C32	DJKJNZZSMRGFNJ-UHFFFAOYSA-N	402.493	InChI=1S/C18H18N4O3S2/c1-22(2)27(24,25)14-7-5-6-13(10-14)21-17(23)11-26-18-15-8-3-4-9-16(15)19-12-20-18/h3-10,12H,11H2,1-2H3,(H,21,23)	C18H18N4O3S2				lincs	LSM-32818;	;formula	C18H18N4O3S2
chebi:85230				N-arachidonoyl-sn-glycero-3-phosphoethanolamine(1-)		PAGKVQGBMADPCS-XSQXPFHXSA-M	InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)26-20-21-32-34(30,31)33-23-24(28)22-27/h6-7,9-10,12-13,15-16,24,27-28H,2-5,8,11,14,17-23H2,1H3,(H,26,29)(H,30,31)/p-1/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1	N-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine(1-)	(2R)-2,3-dihydroxypropyl 2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino}ethyl phosphate	C25H43NO7P	N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO	500.58570	N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine(1-)		chebi:85225		pmid	16818490;	;formula	C25H43NO7P
chebi:63881				ethylammonium methanesulfonate		ethanaminium methanesulfonate	CC[NH3+].CS([O-])(=O)=O	ethylamine methanesulfonic acid salt	ethanammonium mesylate	C3H11NO3S	ATWDUWYFCBVNET-UHFFFAOYSA-N	141.18900	InChI=1S/C2H7N.CH4O3S/c1-2-3;1-5(2,3)4/h2-3H2,1H3;1H3,(H,2,3,4)	ethanaminium mesylate				formula	C3H11NO3S
chebi:84570				1-palmitoleoyl-2-stearoyl-sn-glycero-3-phosphocholine		PC(16:1w7/18:0)	C42H82NO8P	Phosphatidylcholine(16:1n7/18:0)	GPCho(16:1w7/18:0)	GPCho(16:1/18:0)	GPCho(16:1n7/18:0)	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecyloxy)propyl 2-(trimethylammonio)ethyl phosphate	1-(9Z-hexadecenoyl)-2-octadecanoyl-sn-glycero-3-phosphocholine	PC(16:1/18:0)	InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h17,19,40H,6-16,18,20-39H2,1-5H3/b19-17-/t40-/m1/s1	PC(16:1(9Z)/18:0)	LJUDFFWSOQEQKW-QCFYSATCSA-N	Phosphatidylcholine(16:1w7/18:0)	760.07610	Phosphatidylcholine(16:1/18:0)	PC(16:1n7/18:0)		chebi:64517	chebi:57643		hmdb	HMDB08003;	;formula	C42H82NO8P;	;lipid_maps_instance	LMGP01011483
chebi:92373				N-[2-(diethylamino)ethyl]-2-(4-methoxyphenoxy)acetamide		C15H24N2O3	HUNIPYLVUPMFCZ-UHFFFAOYSA-N	InChI=1S/C15H24N2O3/c1-4-17(5-2)11-10-16-15(18)12-20-14-8-6-13(19-3)7-9-14/h6-9H,4-5,10-12H2,1-3H3,(H,16,18)	280.363	CCN(CC)CCNC(=O)COC1=CC=C(C=C1)OC		chebi:51683		lincs	LSM-2459;	;formula	C15H24N2O3
chebi:102642				1-[(2S,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-3-(4-fluorophenyl)-1-methylurea		C[C@@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@@H](CN(C)C(=O)NC2=CC=C(C=C2)F)OC	InChI=1S/C24H33ClFN3O3/c1-17(13-29(18(2)16-30)14-19-7-5-6-8-22(19)25)23(32-4)15-28(3)24(31)27-21-11-9-20(26)10-12-21/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,27,31)/t17-,18-,23+/m0/s1	OEVRCWMHWGKQED-IUKKYPGJSA-N	465.989	C24H33ClFN3O3				lincs	LSM-13989;	;formula	C24H33ClFN3O3
chebi:101425				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		IELDZLYSVNRCSJ-WEMWZYORSA-N	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=C(C=CC(=C4)F)F	C22H24F2N2O6S	InChI=1S/C22H24F2N2O6S/c1-33(29,30)26-14-3-5-19-16(7-14)17-8-15(31-20(11-27)22(17)32-19)9-21(28)25-10-12-6-13(23)2-4-18(12)24/h2-7,15,17,20,22,26-27H,8-11H2,1H3,(H,25,28)/t15-,17+,20-,22-/m1/s1	482.499		chebi:35358		lincs	LSM-12788;	;formula	C22H24F2N2O6S
chebi:95181				(3S,5S,10S,13R,14S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxaldehyde		404.497	ODJLBQGVINUMMR-VJHNTTCYSA-N	C[C@]12CCC3C([C@]1(CCC2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O	InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16?,17?,18?,20+,21-,22-,23-/m0/s1	C23H32O6		chebi:74634	chebi:131565		lincs	LSM-6462;	;formula	C23H32O6
chebi:88427				Alpha-CEHC		6-Hydroxy-2-(2-carboxylethyl)-2,5,7,8-tetramethylchroman	C16H22O4	6-Hydroxy-2,5,7,8-tetramethyl-2-Chromanpropionic acid	3-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)propanoic acid	2,5,7,8-Tetramethyl-2-(2'-carboxyethyl)-6-hydroxychroman	InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18)	O1C(CCC2=C1C(=C(C(O)=C2C)C)C)(CCC(O)=O)C	alpha-CEHC	AXODOWFEFKOVSH-UHFFFAOYSA-N	6-Hydroxy-2-carboxylethyl-2,5,7,8-tetramethylchroman	278.344				cas	4072-32-6;	;hmdb	HMDB01518;	;pmid	11841923	12420750;	;formula	C16H22O4
chebi:76284				2-(4-cyclohexyl-1-naphthyl)propanoic acid		282.37680	InChI=1S/C19H22O2/c1-13(19(20)21)15-11-12-16(14-7-3-2-4-8-14)18-10-6-5-9-17(15)18/h5-6,9-14H,2-4,7-8H2,1H3,(H,20,21)	4-cyclohexyl-alpha-methyl-1-naphthaleneacetic acid	CC(C(O)=O)c1ccc(C2CCCCC2)c2ccccc12	VZUGVMQFWFVFBX-UHFFFAOYSA-N	C19H22O2	2-(4-cyclohexyl-1-naphthyl)propanoic acid		chebi:25384		formula	C19H22O2
chebi:37021				purine ribonucleoside 5'-monophosphate		purine ribonucleoside 5'-monophosphates		chebi:37010	chebi:26397		formula	
chebi:89758				TG(16:0/16:0/18:2(9Z,12Z))[iso3]		TAG(16:0/16:0/18:2)	(2R)-2,3-bis(hexadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate	831.344	InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19,25-26,50H,4-15,17-18,20-24,27-49H2,1-3H3/b19-16-,26-25-/t50-/m1/s1	TG(50:2)	TG(16:0/16:0/18:2n6)	Triacylglycerol	1-Palmitoyl-2-palmitoyl-3-linoleoyl-glycerol	MTWYSKGJIDFSRC-IICCMCGVSA-N	TAG(16:0/16:0/18:2w6)	Tracylglycerol(16:0/16:0/18:2n6)	TG(16:0/16:0/18:2w6)	TAG(16:0/16:0/18:2n6)	TAG(50:2)	TG(16:0/16:0/18:2)	C53H98O6	Triglyceride	Tracylglycerol(16:0/16:0/18:2)	Tracylglycerol(16:0/16:0/18:2w6)	O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC	Tracylglycerol(50:2)		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05362;	;metacyc	Triacylglycerols;	;formula	C53H98O6;	;pmid	20671299
chebi:78595				21-dehydrocortisol		11beta,17-dihydroxy-21-oxoprogesterone	360.44400	InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,11,14-16,18,24,26H,3-8,10H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1	4-pregnen-11beta,17alpha-diol-3,20-dione-21-al	C21H28O5	(11beta)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-al	11beta,17alpha-dihydroxypregn-4-en-3,20-dione-21-al	11beta,17alpha-dihydroxypregn-4-ene-3,20,21-trione	JIELFMXLFHFDRT-VWUMJDOOSA-N	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)C=O		chebi:36885	chebi:47909	chebi:131565	chebi:36886		cas	14760-49-7;	;pmid	5413721	7439163	170263	5685579	1112882	171488	7098476;	;formula	C21H28O5;	;reaxys	4564511
chebi:32436				D-alaninium		C3H8NO2	C[C@@H]([NH3+])C(O)=O	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1/t2-/m1/s1	QNAYBMKLOCPYGJ-UWTATZPHSA-O	D-alaninium	(1R)-1-carboxyethanaminium	90.10116	D-alanine cation		chebi:32440		formula	C3H8NO2
chebi:129858				N-[[(4S,5S)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		INVIOEDNEQSFGP-LZCXECNNSA-N	527.678	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@H](C)CO	InChI=1S/C28H37N3O5S/c1-20-17-31(21(2)19-32)37(34,35)27-12-11-24(23-9-5-4-6-10-23)15-25(27)36-26(20)18-30(3)28(33)14-22-8-7-13-29-16-22/h7-9,11-13,15-16,20-21,26,32H,4-6,10,14,17-19H2,1-3H3/t20-,21+,26+/m0/s1	C28H37N3O5S		chebi:35618		lincs	LSM-41409;	;formula	C28H37N3O5S
chebi:72184				phosphatidylserine O-34:1(1-)		C40H77NO9P	PS(O-34:1)	PS O-34:1	phosphatidylserine(O-34:1)	747.0144	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C40H77NO9P
chebi:50368				tris(nicotinato)chromium		tris(pyridine-3-carboxylato-kappa(2)N,O)chromium	InChI=1S/3C6H5NO2.Cr/c3*8-6(9)5-2-1-3-7-4-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3	MSPQQAUTCRWLGR-UHFFFAOYSA-K	tris(pyridine-3-carboxylato-kappa(2)N,O)chromium(III)	chromium nicotinate	418.30060	O=C1O[Cr]23(OC(=O)C4=CC=C[N]2=C4)(OC(=O)C2=CC=C[N]3=C2)[N]2=CC1=CC=C2	C18H12CrN3O6				cas	64452-96-6;	;formula	C18H12CrN3O6
chebi:108831				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		561.630	C30H35N5O6	InChI=1S/C30H35N5O6/c1-19-16-35(20(2)18-36)29(38)24-6-5-7-25(33-28(37)21-12-14-31-15-13-21)27(24)41-26(19)17-34(3)30(39)32-22-8-10-23(40-4)11-9-22/h5-15,19-20,26,36H,16-18H2,1-4H3,(H,32,39)(H,33,37)/t19-,20-,26+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	YPMOLAXPZMKSMS-CUVVAGTFSA-N				lincs	LSM-20230;	;formula	C30H35N5O6
chebi:128923				1-[(1R)-1'-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-1-propanone		CCC(=O)N1CC2(CCN(CC2)CC3=CC=CC=C3Cl)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC	InChI=1S/C27H32ClN3O3/c1-3-24(33)31-17-27(10-12-30(13-11-27)15-18-6-4-5-7-21(18)28)25-20-9-8-19(34-2)14-22(20)29-26(25)23(31)16-32/h4-9,14,23,29,32H,3,10-13,15-17H2,1-2H3/t23-/m0/s1	OHNLIOCTEKXPSN-QHCPKHFHSA-N	482.015	C27H32ClN3O3				lincs	LSM-40475;	;formula	C27H32ClN3O3
chebi:130084				3-(2,5-difluorophenyl)-1-[[(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)C(=O)NC3=C(C=CC(=C3)F)F)[C@H](C)CO	C27H33F2N5O4	NXNNTLLENCNWNJ-RHGYRFJNSA-N	529.580	InChI=1S/C27H33F2N5O4/c1-17-14-34(18(2)16-35)26(36)21-11-19(7-6-10-32(3)4)13-30-25(21)38-24(17)15-33(5)27(37)31-23-12-20(28)8-9-22(23)29/h8-9,11-13,17-18,24,35H,10,14-16H2,1-5H3,(H,31,37)/t17-,18+,24-/m0/s1				lincs	LSM-41634;	;formula	C27H33F2N5O4
chebi:122653				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-phenylmethanesulfonamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4	GIUIXXRLWJXGHN-IPVFLDMMSA-N	572.742	InChI=1S/C28H36N4O5S2/c1-20-15-32(17-27-29-12-13-38-27)21(2)18-37-25-11-10-23(14-24(25)28(33)31(3)16-26(20)36-4)30-39(34,35)19-22-8-6-5-7-9-22/h5-14,20-21,26,30H,15-19H2,1-4H3/t20-,21-,26-/m1/s1	C28H36N4O5S2		chebi:24995		lincs	LSM-34096;	;formula	C28H36N4O5S2
chebi:108284				N-[5-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thio]-1,3,4-thiadiazol-2-yl]-1-naphthalenecarboxamide		460.574	VEPAUZAKNCMPMY-UHFFFAOYSA-N	C24H20N4O2S2	InChI=1S/C24H20N4O2S2/c29-21(28-14-6-10-17-8-2-4-13-20(17)28)15-31-24-27-26-23(32-24)25-22(30)19-12-5-9-16-7-1-3-11-18(16)19/h1-5,7-9,11-13H,6,10,14-15H2,(H,25,26,30)	C1CC2=CC=CC=C2N(C1)C(=O)CSC3=NN=C(S3)NC(=O)C4=CC=CC5=CC=CC=C54		chebi:48739		lincs	LSM-19661;	;formula	C24H20N4O2S2
chebi:76917				methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate		COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OCC(C)C	InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3	C20H24N2O6	388.41440	methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate	VKQFCGNPDRICFG-UHFFFAOYSA-N		chebi:25248		cas	63675-72-9;	;lincs	LSM-5172;	;kegg	D00618	C07699;	;formula	C20H24N2O6
chebi:37455		chebi:13040	chebi:26572		ribulose 5-phosphate		ribulose 5-phosphates	C5H11O8P	erythro-pentos-2-ulose 5-(dihydrogen phosphate)	ribulose 5-phosphate				wikipedia	Ribulose_5-phosphate;	;formula	C5H11O8P
chebi:34163				16-Dehydropregnenolone acetate		CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4C(C)=O)[C@@H]3CC=C2C1	3beta-Acetyloxy-pregna-5,16-dien-20-one	C23H32O3	MZWRIOUCMXPLKV-RFOVXIPZSA-N	InChI=1S/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3/t17-,18-,20-,21-,22-,23+/m0/s1	356.499	16-Dehydropregnenolone acetate				cas	979-02-2;	;kegg	C14503;	;formula	C23H32O3
chebi:102575				N-[(2R,3S,6R)-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(3-pyridinyl)acetamide		402.491	InChI=1S/C20H30N6O3/c1-25(2)12-16-13-26(24-23-16)9-7-17-5-6-18(19(14-27)29-17)22-20(28)10-15-4-3-8-21-11-15/h3-4,8,11,13,17-19,27H,5-7,9-10,12,14H2,1-2H3,(H,22,28)/t17-,18+,19+/m1/s1	C20H30N6O3	CN(C)CC1=CN(N=N1)CC[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)CC3=CN=CC=C3	NKPFHNDONDWVBL-QYZOEREBSA-N				lincs	LSM-13922;	;formula	C20H30N6O3
chebi:33753				pentonic acid		pentonic acid	aldopentonic acids	pentonic acids		chebi:22301		
chebi:108330				N-[[4-[(2-chloro-5-thiazolyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-pyridinecarboxamide		COC1=C(C=CC(=C1)C=NNC(=O)C2=CC=NC=C2)OCC3=CN=C(S3)Cl	C18H15ClN4O3S	402.856	InChI=1S/C18H15ClN4O3S/c1-25-16-8-12(9-22-23-17(24)13-4-6-20-7-5-13)2-3-15(16)26-11-14-10-21-18(19)27-14/h2-10H,11H2,1H3,(H,23,24)	RYXRSILKRUOMNX-UHFFFAOYSA-N		chebi:26420	chebi:33859		lincs	LSM-19706;	;formula	C18H15ClN4O3S
chebi:16132		chebi:11566	chebi:42055	chebi:1082	chebi:19559		2-deoxy-D-ribose 5-phosphate		C5H11O7P	2-deoxy-D-ribose 5-phosphate	2-deoxy-D-erythro-pentose 5-(dihydrogen phosphate)	O[C@H](COP(O)(O)=O)[C@@H](O)CC=O	ALQNUOMIEBHXQG-CRCLSJGQSA-N	InChI=1S/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)/t4-,5+/m0/s1	2-Deoxy-D-ribose 5-phosphate	2-deoxy-5-O-phosphono-D-erythro-pentose	214.11040				pdbechem	DRZ;	;kegg	C00673;	;hmdb	HMDB01031;	;formula	C5H11O7P;	;metacyc	DEOXY-RIBOSE-5P;	;pmid	22770225
chebi:1637				3-Oxododecanoyl-[acp]		C12H21O2SR	3-Oxododecanoyl-[acyl-carrier protein]	CCCCCCCCCC(=O)CC(=O)S[*]	3-Oxododecanoyl-[acp]		chebi:84646		kegg	C05756;	;formula	C12H21O2SR
chebi:18394		chebi:20686	chebi:12197	chebi:7893		6-O-alpha-D-glucopyranosyl-D-fructofuranose		C12H22O11	OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	isomaltulose	InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1	342.29648	Palatinose	PVXPPJIGRGXGCY-TZLCEDOOSA-N	6-O-alpha-D-glucopyranosyl-D-fructofuranose	6-O-alpha-D-Glucopyranosyl-D-fructofuranose				cas	15132-06-6	13718-94-0;	;kegg	G01241	C01742;	;formula	C12H22O11;	;beilstein	1435314;	;patent	EP1328647	WO0218603;	;reaxys	1435314;	;pmid	22264450	24866943	22133441	17548953	21895946;	;metacyc	CPD-230
chebi:123212				6,7-dimethoxy-3-phenyl-1H-quinazoline-2,4-dione		COC1=C(C=C2C(=C1)C(=O)N(C(=O)N2)C3=CC=CC=C3)OC	C16H14N2O4	SCUPETBKKWPPTA-UHFFFAOYSA-N	298.294	InChI=1S/C16H14N2O4/c1-21-13-8-11-12(9-14(13)22-2)17-16(20)18(15(11)19)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,17,20)				lincs	LSM-34654;	;formula	C16H14N2O4
chebi:123348				N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-2-quinolinecarboxamide		316.404	CCSC1=NN=C(S1)NC(=O)C2=NC3=CC=CC=C3C=C2	C14H12N4OS2	DUUWHYWCCQNXKS-UHFFFAOYSA-N	InChI=1S/C14H12N4OS2/c1-2-20-14-18-17-13(21-14)16-12(19)11-8-7-9-5-3-4-6-10(9)15-11/h3-8H,2H2,1H3,(H,16,17,19)				lincs	LSM-34791;	;formula	C14H12N4OS2
chebi:92310				N-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]-2-naphthalenecarboxamide		C26H31N3O2	COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC4=CC=CC=C4C=C3	417.544	InChI=1S/C26H31N3O2/c1-31-25-11-5-4-10-24(25)29-18-16-28(17-19-29)15-7-6-14-27-26(30)23-13-12-21-8-2-3-9-22(21)20-23/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30)	MNHDKMDLOJSCGN-UHFFFAOYSA-N		chebi:48739		lincs	LSM-2376;	;formula	C26H31N3O2
chebi:96920				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide		HEIBNMHSSNMFIU-DAYGRLMNSA-N	InChI=1S/C20H33N5O4/c1-14-9-25(15(2)12-26)19(27)5-4-8-24-10-17(21-22-24)13-29-18(14)11-23(3)20(28)16-6-7-16/h10,14-16,18,26H,4-9,11-13H2,1-3H3/t14-,15+,18-/m0/s1	C20H33N5O4	407.508	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3CC3)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-8299;	;formula	C20H33N5O4
chebi:6386				Lathyrol		C[C@H]1C[C@@]2(O)[C@H]([C@H]1O)[C@H](O)C(=C)CC[C@H]1[C@@H](\\C=C(C)\\C2=O)C1(C)C	Lathyrol	InChI=1S/C20H30O4/c1-10-6-7-13-14(19(13,4)5)8-11(2)18(23)20(24)9-12(3)17(22)15(20)16(10)21/h8,12-17,21-22,24H,1,6-7,9H2,2-5H3/b11-8+/t12-,13-,14+,15-,16+,17-,20+/m0/s1	C20H30O4	334.451	SDBITTRHSROXCY-OKFBFAQVSA-N				cas	34420-19-4;	;kegg	C09125;	;knapsack	C00003450;	;formula	C20H30O4
chebi:125756				2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propylacetamide		CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](O1)COC3=C(C=C(C=C3)NC(=O)NC(C)C)C(=O)N2C	446.541	C23H34N4O5	InChI=1S/C23H34N4O5/c1-5-10-24-21(28)12-16-7-8-18-20(32-16)13-31-19-9-6-15(26-23(30)25-14(2)3)11-17(19)22(29)27(18)4/h6,9,11,14,16,18,20H,5,7-8,10,12-13H2,1-4H3,(H,24,28)(H2,25,26,30)/t16-,18-,20-/m1/s1	CVKUXGCCCXQKFR-YVWKXTFCSA-N		chebi:35618		lincs	LSM-37325;	;formula	C23H34N4O5
chebi:94215				2-chloro-N-(2,6-dimethylphenyl)-3-oxo-3-phenylpropanamide		InChI=1S/C17H16ClNO2/c1-11-7-6-8-12(2)15(11)19-17(21)14(18)16(20)13-9-4-3-5-10-13/h3-10,14H,1-2H3,(H,19,21)	FPMBWSWPBUTVSU-UHFFFAOYSA-N	CC1=C(C(=CC=C1)C)NC(=O)C(C(=O)C2=CC=CC=C2)Cl	301.768	C17H16ClNO2		chebi:76224		lincs	LSM-4837;	;formula	C17H16ClNO2
chebi:104197				1-(cyclopentylamino)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-propanol		InChI=1S/C21H30N2O/c1-15-10-11-21-19(12-15)18-8-4-5-9-20(18)23(21)14-17(24)13-22-16-6-2-3-7-16/h10-12,16-17,22,24H,2-9,13-14H2,1H3	326.476	C21H30N2O	YHFMRGNKMZMGKL-UHFFFAOYSA-N	CC1=CC2=C(C=C1)N(C3=C2CCCC3)CC(CNC4CCCC4)O				lincs	LSM-15561;	;formula	C21H30N2O
chebi:114007				LSM-25439		C30H40N4O4	InChI=1S/C30H40N4O4/c1-21-18-34(22(2)20-35)29(36)26-16-24(15-14-23-10-6-4-7-11-23)17-31-28(26)38-27(21)19-33(3)30(37)32-25-12-8-5-9-13-25/h4,6-7,10-11,14-17,21-22,25,27,35H,5,8-9,12-13,18-20H2,1-3H3,(H,32,37)/t21-,22+,27-/m0/s1	HITOKJYCRKZWGL-XXAUWVGASA-N	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)NC3CCCCC3)C=CC4=CC=CC=C4)[C@H](C)CO	520.664				lincs	LSM-25439;	;formula	C30H40N4O4
chebi:116942				1-(4-bromophenyl)-3-(3-methylbutyl)thiourea		301.247	InChI=1S/C12H17BrN2S/c1-9(2)7-8-14-12(16)15-11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3,(H2,14,15,16)	CC(C)CCNC(=S)NC1=CC=C(C=C1)Br	RLFJFXJUHLAJGX-UHFFFAOYSA-N	C12H17BrN2S				lincs	LSM-28391;	;formula	C12H17BrN2S
chebi:97921				N-[(2S,3S,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyridine-2-carboxamide		C1=CC=NC(=C1)C(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=CC(=C3)F)F	417.407	InChI=1S/C21H21F2N3O4/c22-14-7-13(8-15(23)9-14)11-25-20(28)10-16-4-5-17(19(12-27)30-16)26-21(29)18-3-1-2-6-24-18/h1-9,16-17,19,27H,10-12H2,(H,25,28)(H,26,29)/t16-,17+,19-/m1/s1	C21H21F2N3O4	UVJMALWFIRFJAR-ZIFCJYIRSA-N		chebi:25529		lincs	LSM-9300;	;formula	C21H21F2N3O4
chebi:105316				N2,N6-bis[4-(dimethylamino)phenyl]pyridine-2,6-dicarboxamide		ZXVOFYQLYHBRQU-UHFFFAOYSA-N	403.478	C23H25N5O2	CN(C)C1=CC=C(C=C1)NC(=O)C2=NC(=CC=C2)C(=O)NC3=CC=C(C=C3)N(C)C	InChI=1S/C23H25N5O2/c1-27(2)18-12-8-16(9-13-18)24-22(29)20-6-5-7-21(26-20)23(30)25-17-10-14-19(15-11-17)28(3)4/h5-15H,1-4H3,(H,24,29)(H,25,30)				lincs	LSM-16679;	;formula	C23H25N5O2
chebi:43136		chebi:43132	chebi:32887		2,2'-dithiodiethanol		2,2'-disulfanediyldiethanol	154.25300	InChI=1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2	2,2'-dithiodiethanol	C4H10O2S2	beta-hydroxyethyl disulfide	2,2'-dithiobisethanol	2-HYDROXYETHYL DISULFIDE	KYNFOMQIXZUKRK-UHFFFAOYSA-N	OCCSSCCO	3,4-dithia-1,6-hexanediol		chebi:35489		beilstein	1735851;	;pdbechem	HED;	;formula	154.25300	C4H10O2S2;	;gmelin	2928;	;cas	1892-29-1;	;drugbank	DB02486
chebi:117224				2-(1H-benzimidazol-2-ylthio)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide		CCCC1=NN=C(S1)NC(=O)CSC2=NC3=CC=CC=C3N2	UZUHXOZGUNACKA-UHFFFAOYSA-N	333.435	C14H15N5OS2	InChI=1S/C14H15N5OS2/c1-2-5-12-18-19-14(22-12)17-11(20)8-21-13-15-9-6-3-4-7-10(9)16-13/h3-4,6-7H,2,5,8H2,1H3,(H,15,16)(H,17,19,20)				lincs	LSM-28673;	;formula	C14H15N5OS2
chebi:70610				conferoside		C30H38O10	558.61670	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1C=C(C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@]2(C)CCC(=O)C(C)(C)[C@@]12[H]	RZYSMVMKUYBYJF-PSXFUJINSA-N	InChI=1S/C30H38O10/c1-15-11-20(39-28-26(36)25(35)24(34)21(13-31)40-28)27-29(2,3)22(32)9-10-30(27,4)18(15)14-37-17-7-5-16-6-8-23(33)38-19(16)12-17/h5-8,11-12,18,20-21,24-28,31,34-36H,9-10,13-14H2,1-4H3/t18-,20-,21-,24-,25+,26-,27-,28-,30+/m1/s1				pmid	20961138;	;formula	C30H38O10
chebi:131805				(R)-SKF 38393 hydrobromide		(R)-SKF-38393 hydrobromide	(R)-SKF 38393.HBr	INNWVRBZMBCEJI-PFEQFJNWSA-N	(1R)-7,8-dihydroxy-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium bromide	C16H18BrNO2	(1R)-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide	336.224	(R)-SKF-38393.HBr	Br.C1CNC[C@@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3	InChI=1S/C16H17NO2.BrH/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11;/h1-5,8-9,14,17-19H,6-7,10H2;1H/t14-;/m1./s1				formula	C16H18BrNO2
chebi:116498				1,3-benzothiazole-6-carboxylic acid [2-(2-furanyl)-2-oxoethyl] ester		InChI=1S/C14H9NO4S/c16-11(12-2-1-5-18-12)7-19-14(17)9-3-4-10-13(6-9)20-8-15-10/h1-6,8H,7H2	287.292	C14H9NO4S	C1=COC(=C1)C(=O)COC(=O)C2=CC3=C(C=C2)N=CS3	CYRQVRWWJMWVJF-UHFFFAOYSA-N				lincs	LSM-27953;	;formula	C14H9NO4S
chebi:112730				4-[6-(2,4-dichlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]butanoic acid		477.338	C23H22Cl2N2O5	CC1=C(C(NC(=O)N1CCCC(=O)O)C2=C(C=C(C=C2)Cl)Cl)C(=O)OCC3=CC=CC=C3	InChI=1S/C23H22Cl2N2O5/c1-14-20(22(30)32-13-15-6-3-2-4-7-15)21(17-10-9-16(24)12-18(17)25)26-23(31)27(14)11-5-8-19(28)29/h2-4,6-7,9-10,12,21H,5,8,11,13H2,1H3,(H,26,31)(H,28,29)	UHBVLBSCOSTTAV-UHFFFAOYSA-N		chebi:33308		lincs	LSM-24140;	;formula	C23H22Cl2N2O5
chebi:34807				L 735821		InChI=1S/C25H19Cl2N3O2/c1-30-21-10-6-5-9-19(21)23(17-7-3-2-4-8-17)29-24(25(30)32)28-22(31)14-12-16-11-13-18(26)15-20(16)27/h2-15,24H,1H3,(H,28,31)/b14-12+/t24-/m1/s1	L 735821	464.344	BYULDQRRUINTAA-SWDTZWKESA-N	C25H19Cl2N3O2	CN1c2ccccc2C(=N[C@@H](NC(=O)\\C=C\\c2ccc(Cl)cc2Cl)C1=O)c1ccccc1		chebi:51569		kegg	C13853;	;formula	C25H19Cl2N3O2
chebi:115410				N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		427.560	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C)C	InChI=1S/C20H33N3O5S/c1-7-29(25,26)21-16-8-9-18-17(10-16)20(24)23(5)12-19(27-6)14(2)11-22(4)15(3)13-28-18/h8-10,14-15,19,21H,7,11-13H2,1-6H3/t14-,15-,19+/m0/s1	C20H33N3O5S	UQDKPOMZCZHHDG-YZVOILCLSA-N		chebi:24995		lincs	LSM-26867;	;formula	C20H33N3O5S
chebi:109266				2-(4-methylphenyl)-1,9b-dihydropyrazolo[1,5-b]isoindol-5-one		InChI=1S/C17H14N2O/c1-11-6-8-12(9-7-11)15-10-16-13-4-2-3-5-14(13)17(20)19(16)18-15/h2-9,16H,10H2,1H3	C17H14N2O	CC1=CC=C(C=C1)C2=NN3C(C2)C4=CC=CC=C4C3=O	AIPJVLYJNYNDQF-UHFFFAOYSA-N	262.306				lincs	LSM-20663;	;formula	C17H14N2O
chebi:62743				4,4'-diaponeurosporene		(4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaene	all-trans-4,4'-diaponeurosporene	InChI=1S/C30H42/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-11,13-19,21-24H,12,20H2,1-8H3/b10-9+,19-11+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+	C30H42	402.65450	CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)C	FPSYVUBUILNSRF-MQMKOTMBSA-N				kegg	C16145;	;formula	C30H42;	;cas	53872-50-7;	;reaxys	2280899;	;pmid	10498735	8002598	11566453;	;knapsack	C00023134;	;metacyc	CPD-9911
chebi:35519				cholane		330.59028	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC	cholane	C24H42	InChI=1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18?,19+,20-,21+,22+,23+,24-/m1/s1	QSHQKIURKJITMZ-BRPMRXRMSA-N				formula	C24H42
chebi:118505				N-[(2S,3R,6R)-6-[2-[[(4-chloroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide		C20H24ClN5O4	OWGSILQKVGHWMO-JFIYKMOQSA-N	InChI=1S/C20H24ClN5O4/c21-13-1-3-14(4-2-13)25-20(29)24-8-7-15-5-6-16(18(12-27)30-15)26-19(28)17-11-22-9-10-23-17/h1-4,9-11,15-16,18,27H,5-8,12H2,(H,26,28)(H2,24,25,29)/t15-,16-,18-/m1/s1	C1C[C@H]([C@H](O[C@H]1CCNC(=O)NC2=CC=C(C=C2)Cl)CO)NC(=O)C3=NC=CN=C3	433.889				lincs	LSM-29954;	;formula	C20H24ClN5O4
chebi:17403		chebi:11770	chebi:1471	chebi:19979		3-chloro-L-alanine		InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1	C3H6ClNO2	123.538	3-chloro-L-alanine	ASBJGPTTYPEMLP-REOHCLBHSA-N	C(O)([C@@H](N)CCl)=O	3-Chloro-L-alanine		chebi:88164		cas	2731-73-9;	;lincs	LSM-6205;	;kegg	C02635;	;formula	C3H6ClNO2
chebi:129889				N-[[(3R,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	706.215	C32H43ClF3N3O7S	InChI=1S/C32H43ClF3N3O7S/c1-21-18-39(22(2)20-40)31(42)27-17-25(37-47(43,44)26-11-8-24(33)9-12-26)10-13-28(27)46-23(3)7-5-6-16-45-29(21)19-38(4)30(41)14-15-32(34,35)36/h8-13,17,21-23,29,37,40H,5-7,14-16,18-20H2,1-4H3/t21-,22+,23+,29+/m0/s1	HICHWNNNCJDVID-KAMGSVSWSA-N		chebi:24995		lincs	LSM-41440;	;formula	C32H43ClF3N3O7S
chebi:113010				2-hydroxy-N-[(6-methyl-4-oxo-1-benzopyran-3-yl)methylideneamino]benzamide		C18H14N2O4	CC1=CC2=C(C=C1)OC=C(C2=O)C=NNC(=O)C3=CC=CC=C3O	322.315	UJQOMSYTZCOFPH-UHFFFAOYSA-N	InChI=1S/C18H14N2O4/c1-11-6-7-16-14(8-11)17(22)12(10-24-16)9-19-20-18(23)13-4-2-3-5-15(13)21/h2-10,21H,1H3,(H,20,23)				lincs	LSM-24420;	;formula	C18H14N2O4
chebi:127892				[(3aR,4R,9bR)-1-(2-methylphenyl)sulfonyl-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		CC1=CC=CC=C1S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C#CC5=CC=CC=C5)N[C@H]3CO	458.574	C27H26N2O3S	KDGAGFWVUZIURT-BUALBWRZSA-N	InChI=1S/C27H26N2O3S/c1-19-7-5-6-10-26(19)33(31,32)29-16-15-22-25(18-30)28-24-14-13-21(17-23(24)27(22)29)12-11-20-8-3-2-4-9-20/h2-10,13-14,17,22,25,27-28,30H,15-16,18H2,1H3/t22-,25+,27-/m1/s1				lincs	LSM-39448;	;formula	C27H26N2O3S
chebi:35179		chebi:70795		2-oxo monocarboxylic acid anion		2-oxo monocarboxylic acid anions	C2O3R	[O-]C(=O)C([*])=O	2-oxo monocarboxylate	a 2-oxo carboxylate		chebi:35902		pmid	10850983;	;formula	C2O3R;	;metacyc	2-Oxo-carboxylates
chebi:105481				1-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C32H49N5O5	InChI=1S/C32H49N5O5/c1-22(2)34-32(40)35-27-10-11-29-28(17-27)31(39)37(24(4)21-38)18-23(3)30(41-16-8-7-9-25(5)42-29)20-36(6)19-26-12-14-33-15-13-26/h10-15,17,22-25,30,38H,7-9,16,18-21H2,1-6H3,(H2,34,35,40)/t23-,24-,25-,30-/m1/s1	583.763	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	YBLKRDGTGIUFGT-SFOWLQBLSA-N		chebi:24995		lincs	LSM-16844;	;formula	C32H49N5O5
chebi:41245				1-[2-(4-\{3-[4-(2-pyrrolidin-1-ylethoxy)benzyl]-1-benzothiophen-2-yl\}phenoxy)ethyl]pyrrolidine		InChI=1S/C33H38N2O2S/c1-2-8-32-30(7-1)31(25-26-9-13-28(14-10-26)36-23-21-34-17-3-4-18-34)33(38-32)27-11-15-29(16-12-27)37-24-22-35-19-5-6-20-35/h1-2,7-16H,3-6,17-25H2	526.73310	3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHENE	1-[2-(4-{3-[4-(2-pyrrolidin-1-ylethoxy)benzyl]-1-benzothiophen-2-yl}phenoxy)ethyl]pyrrolidine	C33H38N2O2S	[H]c1c([H])c([H])c2c(c(sc2c1[H])-c1c([H])c([H])c(OC([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c1[H])C([H])([H])c1c([H])c([H])c(OC([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c1[H]	MBVYSLWWSSHIRS-UHFFFAOYSA-N				pdbechem	BT2;	;formula	C33H38N2O2S
chebi:98907				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		454.516	C25H30N2O6	ALLGXHRZPBERLG-ICPKNLHRSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)COC	InChI=1S/C25H30N2O6/c1-15(16-6-4-3-5-7-16)26-23(29)12-18-11-20-19-10-17(27-24(30)14-31-2)8-9-21(19)33-25(20)22(13-28)32-18/h3-10,15,18,20,22,25,28H,11-14H2,1-2H3,(H,26,29)(H,27,30)/t15-,18-,20+,22-,25-/m1/s1				lincs	LSM-10286;	;formula	C25H30N2O6
chebi:36490				caryophyllane		caryophyllane	SITKOPDZOGHVLY-UHFFFAOYSA-N	InChI=1S/C15H28/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h11-14H,5-10H2,1-4H3	2,6,10,10-tetramethylbicyclo[7.2.0]undecane	C15H28	CC1CCCC(C)C2CC(C)(C)C2CC1	208.38282				beilstein	2498032;	;formula	C15H28
chebi:52300				CHOxAsH-bis(1,2-ethanedithiol)		RZPIZYPODSGJEY-UHFFFAOYSA-N	InChI=1S/C17H12As2Cl2O4S4/c20-9-5-7-13(22)8-6-10(21)15(24)12(19-28-3-4-29-19)17(8)25-16(7)11(14(9)23)18-26-1-2-27-18/h5-6,23-24H,1-4H2	C17H12As2Cl2O4S4	Oc1c(Cl)cc2c(oc3c([As]4SCCS4)c(O)c(Cl)cc3c2=O)c1[As]1SCCS1	629.28400	2,7-dichloro-4,5-di-1,3,2-dithiarsolan-2-yl-3,6-dihydroxy-9H-xanthen-9-one	CHOxAsH-EDT2				formula	C17H12As2Cl2O4S4
chebi:112775				LSM-24185		C1CCC2=C(C1)C3=C(C=C(C=C3)OCC(=O)N4C[C@H]5C[C@@H](C4)C6=CC=CC(=O)N6C5)OC2=O	446.496	HKBYEHNTKISRIN-SJORKVTESA-N	InChI=1S/C26H26N2O5/c29-24-7-3-6-22-17-10-16(13-28(22)24)12-27(14-17)25(30)15-32-18-8-9-20-19-4-1-2-5-21(19)26(31)33-23(20)11-18/h3,6-9,11,16-17H,1-2,4-5,10,12-15H2/t16-,17+/m1/s1	C26H26N2O5				lincs	LSM-24185;	;formula	C26H26N2O5
chebi:126758				N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		SJWFFWCCDVHJSO-QNBZCSHPSA-N	565.745	C33H47N3O5	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4	InChI=1S/C33H47N3O5/c1-23-19-36(24(2)22-37)33(39)29-18-28(34-32(38)27-11-6-5-7-12-27)15-16-30(29)41-25(3)10-8-9-17-40-31(23)21-35(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,37H,8-10,13-14,17,19-22H2,1-4H3,(H,34,38)/t23-,24-,25-,31+/m0/s1		chebi:24995		lincs	LSM-38321;	;formula	C33H47N3O5
chebi:81162				(-)-Pinoresinol glucoside		COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1	520.52570	C26H32O11	QLJNETOQFQXTLI-JKUDBEEXSA-N	InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20-,21-,22+,23-,24+,25+,26-/m1/s1				kegg	C17529;	;formula	C26H32O11
chebi:75123				(6Z)-octadecenoyl-CoA(4-)		6cis-octadecenoyl-CoA(4-)	1027.94800	InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h14-15,26-28,32-34,38,49-50H,4-13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b15-14-/t28-,32-,33-,34+,38-/m1/s1	BHTGEVYSRPHECT-AMGQQMSVSA-J	C18:1(omega-12)-CoA(4-)	(6Z)-octadecenoyl-CoA	CCCCCCCCCCC\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C39H64N7O17P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(6Z)-octadec-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}		chebi:77331		formula	C39H64N7O17P3S
chebi:9578				(-)-thujopsene		Thujopsene	(1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,4a,5,6,7,8-octahydrocyclopropa[d]naphthalene	InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m0/s1	204.35110	WXQGPFZDVCRBME-QEJZJMRPSA-N	(-)-widdrene	CC1=CC[C@]2(C)CCCC(C)(C)[C@@]22C[C@@H]12	C15H24				cas	470-40-6;	;kegg	C09740;	;knapsack	C00003194;	;reaxys	5730323;	;formula	C15H24
chebi:16524		chebi:9462	chebi:15215	chebi:26884		testosterone acetate		17beta-acetoxy-Delta(4)-androstan-3-one	3-oxoandrost-4-en-17beta-yl acetate	330.46110	17beta-hydroxyandrost-4-en-3-one acetate	C21H30O3	InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])OC(C)=O	DJPZSBANTAQNFN-PXQJOHHUSA-N	17beta-acetoxy-4-androsten-3-one	testosterone 17-acetate	Testosterone acetate		chebi:35915	chebi:47788		beilstein	2062555;	;kegg	C03027;	;formula	C21H30O3;	;gmelin	969611;	;lipid_maps_instance	LMST02020057;	;cas	1045-69-8;	;metacyc	CPD-271;	;pmid	21742131	15625768	24713476;	;reaxys	2062555
chebi:3436				cartap		CN(C)C(CSC(N)=O)CSC(N)=O	IRUJZVNXZWPBMU-UHFFFAOYSA-N	S,S'-[2-(dimethylamino)propane-1,3-diyl] bis(thiocarbamate)	Cartap	S,S'-(2-(dimethylamino)-1,3-propanediyl) dicarbamothioate	1,3-bis(carbamoylthio)-2-(N,N-dimethylamino)propane	237.34502	InChI=1S/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)	carbamothioic acid, S,S'-(2-(dimethylamino)-1,3-propanediyl) ester	S,S'-(2-dimethylaminotrimethylene) bis(thiocarbamate)	C7H15N3O2S2	1,3-di(carbamoylthio)-2-dimethylaminopropane	2-dimethylamino-1,3-bis(carbamoylthio)propane				cas	15263-53-3;	;beilstein	1954913;	;kegg	C11080;	;formula	C7H15N3O2S2
chebi:99913				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenoxybenzenesulfonamide		C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C	553.672	NZYQBFQVYSNMPI-YHGPEZAFSA-N	InChI=1S/C29H35N3O6S/c1-20-17-30-21(2)19-37-27-16-22(10-15-26(27)29(33)32(3)18-28(20)36-4)31-39(34,35)25-13-11-24(12-14-25)38-23-8-6-5-7-9-23/h5-16,20-21,28,30-31H,17-19H2,1-4H3/t20-,21-,28+/m0/s1	C29H35N3O6S		chebi:35618		lincs	LSM-11292;	;formula	C29H35N3O6S
chebi:128831				(1R)-N1'-cyclopentyl-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1',2-dicarboxamide		InChI=1S/C31H38FN5O4/c1-35-25-17-23(41-2)11-12-24(25)27-28(35)26(18-38)37(30(40)34-22-9-7-20(32)8-10-22)19-31(27)13-15-36(16-14-31)29(39)33-21-5-3-4-6-21/h7-12,17,21,26,38H,3-6,13-16,18-19H2,1-2H3,(H,33,39)(H,34,40)/t26-/m0/s1	563.664	C31H38FN5O4	KWGXIONTUQXQSV-SANMLTNESA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)C(=O)NC5CCCC5)C(=O)NC6=CC=C(C=C6)F)CO				lincs	LSM-40383;	;formula	C31H38FN5O4
chebi:105658				4-chloro-N-(8-methyl-[1,3]dioxolo[4,5-g]quinazolin-6-yl)benzamide		SSMDPFIXUPMLQC-UHFFFAOYSA-N	InChI=1S/C17H12ClN3O3/c1-9-12-6-14-15(24-8-23-14)7-13(12)20-17(19-9)21-16(22)10-2-4-11(18)5-3-10/h2-7H,8H2,1H3,(H,19,20,21,22)	CC1=NC(=NC2=CC3=C(C=C12)OCO3)NC(=O)C4=CC=C(C=C4)Cl	C17H12ClN3O3	341.749				lincs	LSM-17021;	;formula	C17H12ClN3O3
chebi:28345		chebi:26419	chebi:8664		pyridine-3-carbaldehyde		C6H5NO	InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H	3-Pyridinecarboxaldehyde	Nicotinaldehyde	QJZUKDFHGGYHMC-UHFFFAOYSA-N	pyridine-3-carbaldehyde	107.11000	O=Cc1cccnc1	Pyridine-3-aldehyde		chebi:38187		cas	500-22-1;	;kegg	C07327;	;reaxys	105343;	;formula	C6H5NO;	;pmid	24900646
chebi:66702				25-O-methoxycimigenol 3-O-alpha-L-arabinopyranoside		634.84030	LAOCOVISLMUJNC-NORDHZMASA-N	C36H58O9	[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)OC)O2	(2S,4aR,5aS,7aR,7bR,8R,10R,11S,12aS,13R,13aS,13bR,15aR)-13-hydroxy-11-(2-methoxypropan-2-yl)-1,1,7a,8,13a-pentamethyloctadecahydro-10,12a-epoxycyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]oxepin-2-yl alpha-L-arabinopyranoside	InChI=1S/C36H58O9/c1-18-15-20-27(31(4,5)41-8)45-36(44-20)26(18)32(6)13-14-35-17-34(35)12-11-23(43-28-25(39)24(38)19(37)16-42-28)30(2,3)21(34)9-10-22(35)33(32,7)29(36)40/h18-29,37-40H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23+,24+,25-,26-,27+,28+,29-,32-,33-,34-,35+,36+/m1/s1		chebi:35681	chebi:37407	chebi:37782		pmid	11824572;	;formula	C36H58O9;	;reaxys	8890135
chebi:90136				4-nitrophenyl alpha-D-xyloside		[C@H]1([C@@H]([C@H]([C@H](O)CO1)O)O)OC=2C=CC(=CC2)[N+]([O-])=O	p-nitrophenyl alpha-D-xylopyranoside	C11H13NO7	MLJYKRYCCUGBBV-LMLFDSFASA-N	271.224	p-Nitrophenyl-alpha-D-xyloside	p-Nitrophenyl alpha-D-xylopyranoside	p-nitrophenyl alpha-D-xyloside	InChI=1S/C11H13NO7/c13-8-5-18-11(10(15)9(8)14)19-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9+,10-,11-/m1/s1	4-nitrophenyl alpha-D-xylopyranoside				cas	10238-28-5;	;reaxys	6656917;	;formula	C11H13NO7
chebi:28904		chebi:5155	chebi:24095		N-formylisoglutamic acid		3-formamidopentanedioic acid	InChI=1S/C6H9NO5/c8-3-7-4(1-5(9)10)2-6(11)12/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)	QXAHNKVDGAGBNU-UHFFFAOYSA-N	C6H9NO5	175.13940	OC(=O)CC(CC(O)=O)NC=O		chebi:35692	chebi:24079		formula	C6H9NO5
chebi:123375				2-[[oxo-(1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester		InChI=1S/C20H19NO5S/c1-25-20(24)16-13-8-4-5-9-15(13)27-18(16)21-17(22)14-10-11-6-2-3-7-12(11)19(23)26-14/h2-3,6-7,14H,4-5,8-10H2,1H3,(H,21,22)	C20H19NO5S	RZHQKEHUOJBXON-UHFFFAOYSA-N	385.435	COC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3CC4=CC=CC=C4C(=O)O3				lincs	LSM-34817;	;formula	C20H19NO5S
chebi:129524				N-[[(2S,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methyl-2-pyridinecarboxamide		CN(C[C@@H]1[C@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)C(=O)C4=CC=CC=N4	377.480	MLEVJUJKNGZEEI-BHIFYINESA-N	InChI=1S/C23H27N3O2/c1-26(23(28)19-8-4-5-13-24-19)14-20-22(21(15-27)25-20)18-11-9-17(10-12-18)16-6-2-3-7-16/h4-6,8-13,20-22,25,27H,2-3,7,14-15H2,1H3/t20-,21+,22-/m1/s1	C23H27N3O2				lincs	LSM-41075;	;formula	C23H27N3O2
chebi:95706				2-fluoro-N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		InChI=1S/C26H31FN2O6S/c1-18-15-29(19(2)17-30)36(32,33)25-12-11-20(8-7-13-34-4)14-23(25)35-24(18)16-28(3)26(31)21-9-5-6-10-22(21)27/h5-6,9-12,14,18-19,24,30H,13,15-17H2,1-4H3/t18-,19+,24+/m0/s1	KBQBGAWQEUXRRY-XLNZFTOWSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@@H]1CN(C)C(=O)C3=CC=CC=C3F)[C@H](C)CO	C26H31FN2O6S	518.600				lincs	LSM-7085;	;formula	C26H31FN2O6S
chebi:101617				(3S,6aR,8S,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		501.548	InChI=1S/C26H32FN3O6/c1-34-23-5-3-2-4-17(23)13-28-25(32)12-21-10-11-22-24(36-21)16-35-15-20(31)14-30(22)26(33)29-19-8-6-18(27)7-9-19/h2-9,20-22,24,31H,10-16H2,1H3,(H,28,32)(H,29,33)/t20-,21-,22+,24-/m0/s1	C26H32FN3O6	ADXBMBRYFBFALA-YCSHWKNNSA-N	COC1=CC=CC=C1CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3C(=O)NC4=CC=C(C=C4)F)O				lincs	LSM-12980;	;formula	C26H32FN3O6
chebi:52630				copper-63		[63Cu]	InChI=1S/Cu/i1-1	(63)29Cu	(63)Cu	copper-63	Cu	RYGMFSIKBFXOCR-BJUDXGSMSA-N	62.92960		chebi:30052		formula	Cu
chebi:120731				9-phenyl-1,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline		InChI=1S/C15H16N4/c1-2-6-11(7-3-1)14-12-8-4-5-9-13(12)18-15-16-10-17-19(14)15/h1-3,6-7,10,14H,4-5,8-9H2,(H,16,17,18)	252.315	C1CCC2=C(C1)C(N3C(=N2)N=CN3)C4=CC=CC=C4	XHKLBOSRVAECEX-UHFFFAOYSA-N	C15H16N4				lincs	LSM-32173;	;formula	C15H16N4
chebi:108887				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C25H31F3N4O4/c1-15-13-32(16(2)14-33)23(34)11-17-10-20(8-9-21(17)36-22(15)12-29-3)31-24(35)30-19-6-4-18(5-7-19)25(26,27)28/h4-10,15-16,22,29,33H,11-14H2,1-3H3,(H2,30,31,35)/t15-,16-,22-/m0/s1	508.534	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CNC)[C@@H](C)CO	C25H31F3N4O4	NMJAJKSBHFWFOJ-WCJKSRRJSA-N				lincs	LSM-20286;	;formula	C25H31F3N4O4
chebi:110605				N-[(4R,7R,8S)-5-[(4-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		471.565	LJEPJNUBINCHMU-QJMRKGMQSA-N	InChI=1S/C26H34FN3O4/c1-17-13-30(14-20-6-8-21(27)9-7-20)18(2)16-34-24-11-10-22(28-19(3)31)12-23(24)26(32)29(4)15-25(17)33-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)/t17-,18-,25-/m1/s1	C26H34FN3O4	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)F		chebi:24995		lincs	LSM-22050;	;formula	C26H34FN3O4
chebi:121641				[3-[(3-chlorophenyl)methyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]-3-piperidinyl]methanol		COC1=CC=CC=C1C=CCN2CCCC(C2)(CC3=CC(=CC=C3)Cl)CO	385.928	VCCRFAZUYUPLNS-UHFFFAOYSA-N	InChI=1S/C23H28ClNO2/c1-27-22-11-3-2-8-20(22)9-5-13-25-14-6-12-23(17-25,18-26)16-19-7-4-10-21(24)15-19/h2-5,7-11,15,26H,6,12-14,16-18H2,1H3	C23H28ClNO2				lincs	LSM-33084;	;formula	C23H28ClNO2
chebi:127634				[(2S,3S)-2-(hydroxymethyl)-1-(4-oxanylmethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-pyridin-4-ylmethanone		407.506	C1COCCC1CN2[C@@H]([C@@H](C23CN(C3)C(=O)C4=CC=NC=C4)C5=CC=CC=C5)CO	C24H29N3O3	InChI=1S/C24H29N3O3/c28-15-21-22(19-4-2-1-3-5-19)24(27(21)14-18-8-12-30-13-9-18)16-26(17-24)23(29)20-6-10-25-11-7-20/h1-7,10-11,18,21-22,28H,8-9,12-17H2/t21-,22+/m1/s1	WQHAYWAKIXADAJ-YADHBBJMSA-N				lincs	LSM-39191;	;formula	C24H29N3O3
chebi:9582				thymonin		Mucroflavone B	360.31480	BAIRXMVFPKLWSE-UHFFFAOYSA-N	5,6,4'-trihydroxy-7,8,3'-trimethoxyflavone	Majoranin	5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxy-4H-1-benzopyran-4-one	5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxy-4H-chromen-4-one	C18H16O8	InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)15(22)17(24-2)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3	COc1cc(ccc1O)-c1cc(=O)c2c(O)c(O)c(OC)c(OC)c2o1		chebi:27124		kegg	C10191;	;hmdb	HMDB37334;	;cba	327732;	;formula	C18H16O8;	;lipid_maps_instance	LMPK12111474;	;cas	76844-67-2;	;reaxys	5149201;	;knapsack	C00003931;	;pmid	20521531	22155596	12776552
chebi:67801				3-O-[beta-D-xylopyranosyl(1->2)-alpha-L-arabinopyranosyl(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl acacic acid lactone		Prosapogenin 4	C48H75NO17	HCPJVMUCDGEUPL-PYRSKJNPSA-N	938.10560	[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@]6([H])C[C@@]5([C@H](O)C[C@@]43C)C(=O)O6)C2(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O	InChI=1S/C48H75NO17/c1-21(50)49-32-36(57)35(56)26(20-62-41-38(34(55)25(52)19-61-41)66-40-37(58)33(54)24(51)18-60-40)63-39(32)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-22-23-15-43(2,3)31-17-48(23,42(59)65-31)29(53)16-47(22,46)8/h9,23-41,51-58H,10-20H2,1-8H3,(H,49,50)/t23-,24+,25-,26+,27-,28+,29+,30-,31-,32+,33-,34-,35+,36+,37+,38+,39-,40-,41-,45-,46+,47+,48+/m0/s1				pmid	21314099;	;formula	C48H75NO17
chebi:63712				baruol		baruol	D:B-friedobaccharan-5,21-dien-3-ol	(2S,4aS,4bR,6aS,8R,10aR,10bS)-1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-en-1-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-hexadecahydrochrysen-2-ol	[H][C@@]12CC[C@H](O)C(C)(C)C1=CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)C[C@](C)(CCC=C(C)C)CC[C@]12C	C30H50O	XJJAVFWIAXATMT-KNUFMLCHSA-N	426.71740	InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)16-19-30(8)24-13-11-22-23(12-14-25(31)26(22,3)4)29(24,7)18-17-28(30,6)20-27/h10-11,23-25,31H,9,12-20H2,1-8H3/t23-,24+,25+,27-,28+,29+,30-/m1/s1		chebi:35681		reaxys	9820201;	;metacyc	CPD-10308;	;formula	C30H50O;	;pmid	17705488
chebi:105073				4-methyl-N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]benzamide		GQOKUNOAZLYGSC-UHFFFAOYSA-N	354.349	CC1=CC=C(C=C1)C(=O)NN=C(CC(=O)C2=CC=CS2)C(F)(F)F	InChI=1S/C16H13F3N2O2S/c1-10-4-6-11(7-5-10)15(23)21-20-14(16(17,18)19)9-12(22)13-3-2-8-24-13/h2-8H,9H2,1H3,(H,21,23)	C16H13F3N2O2S		chebi:22723		lincs	LSM-16436;	;formula	C16H13F3N2O2S
chebi:114569				4-methyl-2-(2-naphthalenyl)-1-phthalazinone		OULBKRDDQDGHCP-UHFFFAOYSA-N	C19H14N2O	286.328	CC1=NN(C(=O)C2=CC=CC=C12)C3=CC4=CC=CC=C4C=C3	InChI=1S/C19H14N2O/c1-13-17-8-4-5-9-18(17)19(22)21(20-13)16-11-10-14-6-2-3-7-15(14)12-16/h2-12H,1H3				lincs	LSM-26030;	;formula	C19H14N2O
chebi:88037				ketomycolate type-2 (XII)		(E)-Delta-oxomycolate	0.0	(CH2)l.(CH2)m.(CH2)n.(CH2)p.C12H19O4		chebi:25436		pmid	12055308;	;formula	(CH2)l.(CH2)m.(CH2)n.(CH2)p.C12H19O4
chebi:29714				cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA		MPYXOYHSKAAPLW-WYTKASLMSA-N	cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA	CC(C)C(=C)C\\C=C(\\C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-8-/t20-,23-,24-,25?,29-/m1/s1	C31H50N7O17P3S	917.754				kegg	C11946;	;formula	C31H50N7O17P3S
chebi:652822		chebi:396026	chebi:3217		buprenorphine hydrochlorie		(-)-buprenorphine hydrochloride	[Cl-].[H][C@@]1(C[C@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5C[C@H]2[NH+](CC[C@@]31c45)CC1CC1)[C@](C)(O)C(C)(C)C	504.10100	Belbuca	(5alpha,6beta,14beta,18R)-17-(cyclopropylmethyl)-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol hydrochloride	UAIXRPCCYXNJMQ-RZIPZOSSSA-N	InChI=1S/C29H41NO4.ClH/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1H/t20-,21-,24-,26+,27-,28+,29-;/m1./s1	(5alpha,6beta,14beta,18R)-17-(cyclopropylmethyl)-3-hydroxy-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-17-ium chloride	21-cyclopropyl-7alpha-[(S)-1-hydroxy-1,2,2-trimethylpropyl]-6,14-endo-ethano-6,7,8,14-tetrahydrooripavine hydrochloride	17-cyclopropylmethyl-4,5alpha-epoxy-7alpha-((S)-1-hydroxy-1,2,2-trimethylpropyl)-6-methoxy-6,14-endo-ethanomorphinan-3-ol hydrochloride	buprenorphine HCl	C29H42ClNO4	Buprenorphine hydrochloride	2-(N-cyclopropylmethyl-4,5alpha-epoxy-3-hydroxy-6-methoxy-6,14-endo-ethanomorphinan-6alpha-yl)-3,3-dimethyl-2-butanol hydrochloride				cas	53152-21-9;	;kegg	D00836;	;formula	C29H42ClNO4;	;beilstein	6362066;	;drugbank	DB00921;	;pmid	11585443
chebi:86669				lignin cw compound-1011		CC(=O)OC1=CC=C(C=C1)/C=C/C(=O)OCC(C(C=2C=CC(=C(C2)OC)OC(C)=O)O)OC3=CC=CC=C3OC	TWBBFTHNQPZOPA-LFIBNONCSA-N	InChI=1S/C30H30O10/c1-19(31)38-23-13-9-21(10-14-23)11-16-29(33)37-18-28(40-25-8-6-5-7-24(25)35-3)30(34)22-12-15-26(39-20(2)32)27(17-22)36-4/h5-17,28,30,34H,18H2,1-4H3/b16-11+	C30H30O10	550.18389716				formula	C30H30O10
chebi:83897				alpha-L-FucpNAc-(1->3)-D-FucpNAc		2-acetamido-2,6-dideoxy-alpha-L-galactopyranosyl-(1->3)-2-acetamido-2,6-dideoxy-alpha-D-galactopyranose	WMCDRIITJPDUNU-XIPCPPFHSA-N	InChI=1S/C16H28N2O9/c1-5-11(21)13(23)9(17-7(3)19)16(26-5)27-14-10(18-8(4)20)15(24)25-6(2)12(14)22/h5-6,9-16,21-24H,1-4H3,(H,17,19)(H,18,20)/t5-,6+,9-,10+,11+,12-,13-,14+,15?,16-/m0/s1	N-acetyl-alpha-L-fucosaminyl-(1->3)-N-acetyl-alpha-D-fucosamine	392.40150	C16H28N2O9	C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)[C@H]1O	alpha-L-FucNAc-(1->3)-D-FucNAc	2-acetamido-3-O-(2-acetamido-2,6-dideoxy-alpha-L-galactopyranosyl)-2,6-dideoxy-D-galactopyranose	2-acetamido-2-deoxy-alpha-L-fucopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-fucopyranose				pmid	25245803;	;formula	C16H28N2O9
chebi:116210				5-imino-6-[[1-(2-methoxyphenyl)-2,5-dimethyl-3-pyrrolyl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one		CC1=CC(=C(N1C2=CC=CC=C2OC)C)C=C3C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)C	InChI=1S/C20H19N5O4S2/c1-11-9-13(12(2)24(11)15-7-5-6-8-16(15)29-3)10-14-17(21)25-19(22-18(14)26)30-23-20(25)31(4,27)28/h5-10,21H,1-4H3	457.529	TZGJLEFQFYYRDS-UHFFFAOYSA-N	C20H19N5O4S2				lincs	LSM-27666;	;formula	C20H19N5O4S2
chebi:47641				6-\{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy\}-N-methyl-N-prop-2-en-1-ylhexan-1-amine		442.38866	ALLYL-{6-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-HEXYL-}-METHYL-AMIN	6-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylhexan-1-amine	C24H28BrNO2		chebi:32876		pdbechem	R19;	;formula	C24H28BrNO2
chebi:3628				chloroneb		Demosan	Demasan	PFIADAMVCJPXSF-UHFFFAOYSA-N	Terraneb	1,4-dichloro-2,5-dimethoxybenzene	2,5-dichloro-1,4-dimethoxybenzene	COc1cc(Cl)c(OC)cc1Cl	207.05400	chloronebe	InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3	C8H8Cl2O2		chebi:23697	chebi:51681		pesticides	chloroneb;	;kegg	C11252;	;formula	C8H8Cl2O2;	;cas	2675-77-6;	;agr	IND83111917;	;pmid	21428337	6750388	8000181	5163857	5786562;	;reaxys	1952749
chebi:48061				2-oxohept-3-enedioic acid		[H]C(CCC(O)=O)=C([H])C(=O)C(O)=O	172.13542	InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)	2-oxohept-3-enedioic acid	C7H8O5	HYVSZVZMTYIHKF-UHFFFAOYSA-N		chebi:24522		formula	C7H8O5
chebi:76732				2-hydroxyarachidate		alpha-hydroxyeicosanoate	InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(22)23/h19,21H,2-18H2,1H3,(H,22,23)/p-1	alpha-hydroxyarachidate	327.52190	alpha-hydroxyicosanoate	CCCCCCCCCCCCCCCCCCC(O)C([O-])=O	CPLYLXYEVLGWFJ-UHFFFAOYSA-M	2-hydroxyicosanoate	C20H39O3	2-hydroxyeicosanoate		chebi:76176	chebi:57560		formula	C20H39O3
chebi:123322				1-ethyl-6-methoxy-4-oxo-3-quinolinecarboxylic acid		C13H13NO4	247.247	InChI=1S/C13H13NO4/c1-3-14-7-10(13(16)17)12(15)9-6-8(18-2)4-5-11(9)14/h4-7H,3H2,1-2H3,(H,16,17)	CCN1C=C(C(=O)C2=C1C=CC(=C2)OC)C(=O)O	YTWMJESCVWECIP-UHFFFAOYSA-N				lincs	LSM-34765;	;formula	C13H13NO4
chebi:100741				N-[(1R,3R,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		509.502	MRHMXTIRULDPKA-LTOPPJTRSA-N	InChI=1S/C27H25F2N3O5/c28-17-3-5-22(29)16(8-17)13-31-25(34)11-19-10-21-20-9-18(32-27(35)15-2-1-7-30-12-15)4-6-23(20)37-26(21)24(14-33)36-19/h1-9,12,19,21,24,26,33H,10-11,13-14H2,(H,31,34)(H,32,35)/t19-,21+,24-,26-/m1/s1	C27H25F2N3O5	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC5=C(C=CC(=C5)F)F				lincs	LSM-12115;	;formula	C27H25F2N3O5
chebi:117517				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide		COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	InChI=1S/C30H32N2O6/c1-36-18-29(35)32-22-11-12-26-24(13-22)25-14-23(37-27(17-33)30(25)38-26)15-28(34)31-16-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-13,23,25,27,30,33H,14-18H2,1H3,(H,31,34)(H,32,35)/t23-,25-,27+,30+/m1/s1	516.586	GRQDGDFBWRYOPG-YWOMOVTDSA-N	C30H32N2O6				lincs	LSM-28966;	;formula	C30H32N2O6
chebi:130421				(2S,3S)-N-cyclohexyl-2-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		C26H33N3O4S	483.625	YZYJXWPDYMJSBS-RPWUZVMVSA-N	InChI=1S/C26H33N3O4S/c30-16-23-24(21-12-6-2-7-13-21)26(29(23)34(32,33)17-20-10-4-1-5-11-20)18-28(19-26)25(31)27-22-14-8-3-9-15-22/h1-2,4-7,10-13,22-24,30H,3,8-9,14-19H2,(H,27,31)/t23-,24+/m1/s1	C1CCC(CC1)NC(=O)N2CC3(C2)[C@H]([C@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5				lincs	LSM-41970;	;formula	C26H33N3O4S
chebi:88718				DG(14:1(9Z)/22:2(13Z,16Z)/0:0)		ZUPOJSDRXROXHE-VXBBTDFSSA-N	Diacylglycerol	DG(14:1w5/22:2w6)	Diglyceride	Diacylglycerol(36:3)	C39H70O5	DAG(14:1n5/22:2n6)	618.972	Diacylglycerol(14:1w5/22:2w6)	InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h10-13,16-17,37,40H,3-9,14-15,18-36H2,1-2H3/b12-10-,13-11-,17-16-/t37-/m0/s1	DAG(36:3)	Diacylglycerol(14:1n5/22:2n6)	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	DG(14:1/22:2)	1-Myristoleoyl-2-docosadienoyl-sn-glycerol	DAG(14:1/22:2)	DG(14:1n5/22:2n6)	Diacylglycerol(14:1/22:2)	(2S)-1-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoate	DG(36:3)	DAG(14:1w5/22:2w6)		chebi:18035		hmdb	HMDB07059;	;pmid	20671299;	;formula	C39H70O5
chebi:67625				(-)-(7R,8S,7''S,8''R)-3,3'',5,5'-tetramethoxy-4''-hydroxy-4',7-epoxy-8',9'-dinor-4,8''-oxy-8,3'-sesquineolignan-7'',9,9''-triol-7'-al		556.55780	C29H32O11	InChI=1S/C29H32O11/c1-35-21-9-16(5-6-20(21)33)26(34)25(14-32)39-29-23(37-3)10-17(11-24(29)38-4)27-19(13-31)18-7-15(12-30)8-22(36-2)28(18)40-27/h5-12,19,25-27,31-34H,13-14H2,1-4H3/t19-,25-,26+,27+/m1/s1	(2R,3S)-2-(4-{[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde	HSGQUCFRADTCMJ-WXYGLEJPSA-N	COc1cc(C=O)cc2[C@@H](CO)[C@@H](Oc12)c1cc(OC)c(O[C@H](CO)[C@@H](O)c2ccc(O)c(OC)c2)c(OC)c1		chebi:15734	chebi:35681	chebi:25235	chebi:17478		reaxys	21559787;	;formula	C29H32O11;	;pmid	21469695
chebi:129585				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		C30H43N5O5	InChI=1S/C30H43N5O5/c1-22-18-35(23(2)21-36)30(38)17-25-16-26(32-29(37)8-11-34-12-14-39-15-13-34)4-5-27(25)40-28(22)20-33(3)19-24-6-9-31-10-7-24/h4-7,9-10,16,22-23,28,36H,8,11-15,17-21H2,1-3H3,(H,32,37)/t22-,23-,28+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	ZUUUVKJMPUIRPC-MRJKTFCFSA-N	553.694				lincs	LSM-41136;	;formula	C30H43N5O5
chebi:130907				(6S,7S,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C26H29N3O3/c30-17-23-26(21-10-8-20(9-11-21)19-6-2-1-3-7-19)22-15-28(16-25(32)29(22)23)24(31)13-18-5-4-12-27-14-18/h4-6,8-12,14,22-23,26,30H,1-3,7,13,15-17H2/t22-,23+,26+/m1/s1	431.528	C26H29N3O3	YYSUXJFSBKSHET-UMFSSWHCSA-N	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5				lincs	LSM-42456;	;formula	C26H29N3O3
chebi:111096				4,4,4-trifluoro-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		573.689	InChI=1S/C29H46F3N3O5/c1-6-14-34(5)18-26-20(2)17-35(21(3)19-36)28(38)24-16-23(33-27(37)12-13-29(30,31)32)10-11-25(24)40-22(4)9-7-8-15-39-26/h10-11,16,20-22,26,36H,6-9,12-15,17-19H2,1-5H3,(H,33,37)/t20-,21+,22+,26-/m1/s1	C29H46F3N3O5	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H](CCCCO1)C)[C@@H](C)CO)C	ZWQRBFIYGZIGKO-FYBXHKAZSA-N		chebi:24995		lincs	LSM-22539;	;formula	C29H46F3N3O5
chebi:83702				1,2-di-O-stearoyl-3-S-\{2-[(2-\{beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-1-O-yl\}ethyl)amino]-2-oxoethyl\}monothioglycerol		3-({2-[(2-{[beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl]oxy}ethyl)amino]-2-oxoethyl}thio)propane-1,2-diyl dioctadecanoate	1431.80200	RYENVOZYQUSTGE-NZBIILLJSA-N	InChI=1S/C69H126N2O26S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-52(77)89-41-46(91-53(78)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)43-98-44-51(76)70-36-37-88-66-54(71-45(3)75)57(81)65(97-69-62(86)59(83)56(80)48(39-73)93-69)50(95-66)42-90-67-63(87)60(84)64(49(40-74)94-67)96-68-61(85)58(82)55(79)47(38-72)92-68/h46-50,54-69,72-74,79-87H,4-44H2,1-3H3,(H,70,76)(H,71,75)/t46?,47-,48-,49-,50-,54-,55-,56-,57-,58+,59+,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+/m1/s1	1,2-di-O-stearoyl-3-S-{2-[(2-{beta-D-Glc-(1->4)-[beta-D-Glc-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc-1-O-yl}ethyl)amino]-2-oxoethyl}monothioglycerol	3-({2-[(2-{[beta-D-glucosyl-(1->4)-[beta-D-glucosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl]oxy}ethyl)amino]-2-oxoethyl}thio)propane-1,2-diyl distearoate	PBS150	C69H126N2O26S	CCCCCCCCCCCCCCCCCC(=O)OCC(CSCC(=O)NCCO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O)OC(=O)CCCCCCCCCCCCCCCCC		chebi:83703	chebi:33308		pmid	24043771;	;formula	C69H126N2O26S
chebi:62973				mannotetraose		OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranosyl-(1->4)-D-mannopyranose	666.57770	InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21?,22+,23+,24+/m1/s1	LUEWUZLMQUOBSB-MHJOMNRISA-N	beta-D-Manp-(1->4)-beta-D-Manp-(1->4)-beta-D-Manp-(1->4)-D-Manp	C24H42O21				cas	51327-76-5;	;kegg	G00594;	;reaxys	1361167;	;formula	C24H42O21
chebi:69570				ent-Alpinnanin B		(2E)-1-{2,4-dihydroxy-3-[(1R,2E,5R)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenyl-2-hepten-1-yl]-6-methoxyphenyl}-3-phenyl-2-propen-1-one	550.64090	InChI=1S/C35H34O6/c1-41-32-23-31(39)33(35(40)34(32)30(38)22-16-25-11-6-3-7-12-25)29(26-17-20-28(37)21-18-26)14-8-13-27(36)19-15-24-9-4-2-5-10-24/h2-12,14,16-18,20-23,27,29,36-37,39-40H,13,15,19H2,1H3/b14-8+,22-16+/t27-,29+/m0/s1	C35H34O6	DJTINKKXBIBDGX-ATHMESRBSA-N	COc1cc(O)c([C@H](\\C=C\\C[C@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)\\C=C\\c1ccccc1				pmid	21942765;	;formula	C35H34O6
chebi:48464		chebi:14324	chebi:8795		glutaredoxin dithiol		Reduced glutaredoxin		chebi:17999		kegg	C07292;	;formula	
chebi:110408				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		493.476	LHJCGFYIVQCPBG-MDRHQERFSA-N	CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F	InChI=1S/C24H26F3N3O5/c1-30(2)21(32)11-16-10-18-17-9-15(7-8-19(17)35-22(18)20(12-31)34-16)29-23(33)28-14-5-3-13(4-6-14)24(25,26)27/h3-9,16,18,20,22,31H,10-12H2,1-2H3,(H2,28,29,33)/t16-,18-,20+,22+/m1/s1	C24H26F3N3O5				lincs	LSM-21856;	;formula	C24H26F3N3O5
chebi:114566				2-imino-N,8-dimethyl-5-oxo-1-propan-2-yl-3-dipyrido[1,2-d:3',4'-f]pyrimidinecarboxamide		CC1=CN2C(=NC3=C(C2=O)C=C(C(=N)N3C(C)C)C(=O)NC)C=C1	YJQZLBVSABEZBW-UHFFFAOYSA-N	InChI=1S/C17H19N5O2/c1-9(2)22-14(18)11(16(23)19-4)7-12-15(22)20-13-6-5-10(3)8-21(13)17(12)24/h5-9,18H,1-4H3,(H,19,23)	325.366	C17H19N5O2				lincs	LSM-26027;	;formula	C17H19N5O2
chebi:35373		chebi:20997	chebi:4165		D-glucosaminide		D-Glucosaminide	D-glucosaminides	C12H24N2O10(C6H11NO3)n				kegg	G10536	C06023;	;formula	C12H24N2O10(C6H11NO3)n
chebi:57778				triacetate lactone oxoanion		InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3/p-1	triacetate lactone(1-)	Cc1cc([O-])cc(=O)o1	NSYSSMYQPLSPOD-UHFFFAOYSA-M	6-methyl-2-oxo-2H-pyran-4-olate	C6H5O3	125.10210				beilstein	5254089;	;formula	C6H5O3
chebi:99333				N-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-2-fluorobenzamide		C15H21FN2O3	C1C[C@H]([C@@H](O[C@@H]1CCN)CO)NC(=O)C2=CC=CC=C2F	InChI=1S/C15H21FN2O3/c16-12-4-2-1-3-11(12)15(20)18-13-6-5-10(7-8-17)21-14(13)9-19/h1-4,10,13-14,19H,5-9,17H2,(H,18,20)/t10-,13+,14-/m0/s1	DUQQDWAUZUWJHX-GDLCADMTSA-N	296.338				lincs	LSM-10712;	;formula	C15H21FN2O3
chebi:101145				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		InChI=1S/C28H30N4O6/c1-36-20-8-5-17(6-9-20)31-28(35)32-18-7-10-24-22(12-18)23-13-21(37-25(16-33)27(23)38-24)14-26(34)30-15-19-4-2-3-11-29-19/h2-12,21,23,25,27,33H,13-16H2,1H3,(H,30,34)(H2,31,32,35)/t21-,23-,25+,27+/m1/s1	518.562	C28H30N4O6	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=N5	FWDZHOQSJMEDFJ-RESCMLIYSA-N				lincs	LSM-12514;	;formula	C28H30N4O6
chebi:93444				1-[3-[(5-bromo-2-pyridinyl)-[(4-chlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea		C1=CC(=CC=C1CN(CCCNC(=S)NCCCC2=CN=CN2)C3=NC=C(C=C3)Br)Cl	AVTBQIDXNQGEAD-UHFFFAOYSA-N	C22H26BrClN6S	InChI=1S/C22H26BrClN6S/c23-18-6-9-21(28-13-18)30(15-17-4-7-19(24)8-5-17)12-2-11-27-22(31)26-10-1-3-20-14-25-16-29-20/h4-9,13-14,16H,1-3,10-12,15H2,(H,25,29)(H2,26,27,31)	521.905				lincs	LSM-3849;	;formula	C22H26BrClN6S
chebi:74490				1-(6Z,9Z,12Z,15Z)-octadecatetraenoyl-2(15Z)-tetracosenoyl-sn-glycero-3-phosphoethanolamine		PE(18:4omega3/24:1omega9)	InChI=1S/C47H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,25,29,31,45H,3-5,7,9-11,13,15-16,20-24,26-28,30,32-44,48H2,1-2H3,(H,51,52)/b8-6-,14-12-,19-17-,25-18-,31-29-/t45-/m1/s1	PE(18:4/24:1)	GPEtn(18:4(6Z,9Z,12Z,15Z)/24:1(15Z))	(3Z,6Z,9Z,12Z,21R)-27-amino-24-hydroxy-24-oxido-18-oxo-19,23,25-trioxa-24lambda(5)-phosphaheptacosa-3,6,9,12-tetraen-21-yl (15Z)-tetracos-15-enoate	Phosphatidylethanolamine(18:4omega3/24:1omega9)	[H][C@@](COC(=O)CCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC	C47H84NO8P	822.14550	GPEtn(42:5)	PE(18:4(6Z,9Z,12Z,15Z)/24:1(15Z))	Phosphatidylethanolamine(18:4/24:1)	Phosphatidylethanolamine(42:5)	phosphatidylethanolamine(18:4(6Z,9Z,12Z,15Z)/24:1(15Z))	PE(42:5)	GPEtn(18:4/24:1)	1-Stearidonoyl-2-nervonoyl-sn-glycero-3-phosphoethanolamine	ZNNFJVNPRVPYIW-RBEXFCIKSA-N		chebi:64674		hmdb	HMDB09212;	;formula	C47H84NO8P
chebi:80060				Chivosazole D		838.03440	C47H67NO12	InChI=1S/C47H67NO12/c1-29-19-13-9-12-16-24-41(53)60-44(33(5)38(51)26-32(4)49)30(2)20-14-10-11-15-22-37(50)27-39(52)34(6)46-48-36(28-57-46)21-17-18-23-40(31(3)25-29)59-47-43(55)45(56-8)42(54)35(7)58-47/h9-25,28,30-35,37-40,42-45,47,49-52,54-55H,26-27H2,1-8H3/b11-10+,12-9+,19-13-,20-14-,21-17+,22-15+,23-18-,24-16-,29-25+/t30?,31?,32?,33?,34?,35-,37?,38?,39?,40?,42-,43-,44?,45+,47+/m1/s1	HWGRMPUVMIHVLL-ZGHACMAFSA-N	CO[C@H]1[C@H](O)[C@@H](C)O[C@@H](OC2\\C=C/C=C/c3coc(n3)C(C)C(O)CC(O)\\C=C\\C=C\\C=C/C(C)C(OC(=O)\\C=C/C=C/C=C\\C(C)=C\\C2C)C(C)C(O)CC(C)O)[C@@H]1O				kegg	C15731;	;formula	C47H67NO12
chebi:101356				LSM-12720		CWLJLYLZQZUHCH-VPYPWEPUSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4C#N)[C@@H](C)CO	InChI=1S/C30H33N3O5S/c1-21-17-33(22(2)19-34)30(35)27-14-8-7-13-26(27)25-12-6-4-11-24(25)20-38-28(21)18-32(3)39(36,37)29-15-9-5-10-23(29)16-31/h4-15,21-22,28,34H,17-20H2,1-3H3/t21-,22-,28-/m0/s1	C30H33N3O5S	547.667		chebi:35358		lincs	LSM-12720;	;formula	C30H33N3O5S
chebi:108233				[(1,3-diphenyl-4-pyrazolyl)methylideneamino]urea		InChI=1S/C17H15N5O/c18-17(23)20-19-11-14-12-22(15-9-5-2-6-10-15)21-16(14)13-7-3-1-4-8-13/h1-12H,(H3,18,20,23)	GANUFCGHYJZVLE-UHFFFAOYSA-N	305.335	C1=CC=C(C=C1)C2=NN(C=C2C=NNC(=O)N)C3=CC=CC=C3	C17H15N5O				lincs	LSM-19610;	;formula	C17H15N5O
chebi:124807				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide		InChI=1S/C20H26N2O5/c23-14-18-17(21-19(24)12-15-4-2-1-3-5-15)7-6-16(27-18)13-20(25)22-8-10-26-11-9-22/h1-7,16-18,23H,8-14H2,(H,21,24)/t16-,17-,18+/m0/s1	C20H26N2O5	IQQRIWPPTLHHIL-OKZBNKHCSA-N	374.432	C1COCCN1C(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=C3		chebi:22160		lincs	LSM-36249;	;formula	C20H26N2O5
chebi:83656				luminespib		C26H31N3O5	NVP-AUY922	465.54140	CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O	5-(2,4-dihydroxy-5-isopropylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide	InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)	NDAZATDQFDPQBD-UHFFFAOYSA-N		chebi:29347		cas	747412-49-3;	;wikipedia	NVP-AUY922;	;pmid	23356405	23340178	22753713	23064324	22286776	24796583	23493311	22523597	22619113	23196876	25027745	22810956	24551261	25072314	24090817	25085789	25263741	23016912;	;formula	C26H31N3O5;	;reaxys	12046798
chebi:50437				desferrioxamine E		1,12,23-trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacontane-2,5,13,16,24,27-hexone	InChI=1S/C27H48N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h40-42H,1-21H2,(H,28,34)(H,29,35)(H,30,36)	nocardamine	NHKCCADZVLTPPO-UHFFFAOYSA-N	600.70506	C27H48N6O9	nocardamin	deferrioxamine E	ON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O		chebi:50455	chebi:23445		beilstein	381704;	;formula	C27H48N6O9;	;cas	26605-16-3;	;reaxys	381704;	;pmid	1367428	21376551	21879726	21814817	23839716	21628895;	;metacyc	CPD-11957
chebi:109383				N-(4-chlorophenyl)-5-methyl-2-[(4-methylphenyl)methyl]-3-pyrazolecarboxamide		CC1=CC=C(C=C1)CN2C(=CC(=N2)C)C(=O)NC3=CC=C(C=C3)Cl	C19H18ClN3O	InChI=1S/C19H18ClN3O/c1-13-3-5-15(6-4-13)12-23-18(11-14(2)22-23)19(24)21-17-9-7-16(20)8-10-17/h3-11H,12H2,1-2H3,(H,21,24)	SMYCVOZVZYQMFD-UHFFFAOYSA-N	339.819				lincs	LSM-20781;	;formula	C19H18ClN3O
chebi:130548				(6R,7S,8R)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		326.365	QNQAIUGVNQWQIS-LNLFQRSKSA-N	C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=CC=C4F	C19H19FN2O2	InChI=1S/C19H19FN2O2/c20-15-4-2-1-3-14(15)12-5-7-13(8-6-12)19-16-9-21-10-18(24)22(16)17(19)11-23/h1-8,16-17,19,21,23H,9-11H2/t16-,17-,19-/m0/s1				lincs	LSM-42097;	;formula	C19H19FN2O2
chebi:31347				camostat methanesulfonate		Camostat mesilate	C20H23N4O5.CH3O3S	Camostat monomethanesulfonate				cas	59721-29-8;	;kegg	D01766;	;formula	C20H23N4O5.CH3O3S
chebi:117945				3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		InChI=1S/C19H23FN2O5/c20-14-3-1-2-13(10-14)19(25)21-16-5-4-15(27-17(16)12-23)11-18(24)22-6-8-26-9-7-22/h1-5,10,15-17,23H,6-9,11-12H2,(H,21,25)/t15-,16+,17+/m0/s1	SVHHNONGWSEYCY-GVDBMIGSSA-N	C1COCCN1C(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	C19H23FN2O5	378.395				lincs	LSM-29394;	;formula	C19H23FN2O5
chebi:109549				N-[2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e]benzofuran-8-yl]ethyl]propanamide		InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1	YLXDSYKOBKBWJQ-LBPRGKRZSA-N	C16H21NO2	CCC(=O)NCC[C@@H]1CCC2=C1C3=C(C=C2)OCC3	259.344				lincs	LSM-20965;	;formula	C16H21NO2
chebi:62852				6beta-[N-(carboxymethylamino)carbonyl]methoxy-17beta-estradiol		[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C[C@@H](OCC(=O)NCC(O)=O)c1cc(O)ccc21	JEGKAYVSLKDROK-WCGJJXIBSA-N	N-({[(6beta,17beta)-3,17-dihydroxyestra-1(10),2,4-trien-6-yl]oxy}acetyl)glycine	17beta-estradiol-6-EMC	6beta-EMC-17beta-estradiol	InChI=1S/C22H29NO6/c1-22-7-6-14-13-3-2-12(24)8-16(13)18(29-11-20(26)23-10-21(27)28)9-15(14)17(22)4-5-19(22)25/h2-3,8,14-15,17-19,24-25H,4-7,9-11H2,1H3,(H,23,26)(H,27,28)/t14-,15-,17+,18-,19+,22+/m1/s1	C22H29NO6	403.46880		chebi:25384		pmid	11812141;	;formula	C22H29NO6
chebi:109451				4-methylbenzoic acid [2-(1H-indol-3-yl)-2-oxoethyl] ester		293.317	DIFBWLKLJKGVGQ-UHFFFAOYSA-N	C18H15NO3	InChI=1S/C18H15NO3/c1-12-6-8-13(9-7-12)18(21)22-11-17(20)15-10-19-16-5-3-2-4-14(15)16/h2-10,19H,11H2,1H3	CC1=CC=C(C=C1)C(=O)OCC(=O)C2=CNC3=CC=CC=C32		chebi:36054		lincs	LSM-20849;	;formula	C18H15NO3
chebi:74765				1,5-dimethyluracil		140.13990	1-methylthymine	1,5-dimethylpyrimidine-2,4(1H,3H)-dione	C6H8N2O2	GKMIDMKPBOUSBQ-UHFFFAOYSA-N	Cc1cn(C)c(=O)[nH]c1=O	InChI=1S/C6H8N2O2/c1-4-3-8(2)6(10)7-5(4)9/h3H,1-2H3,(H,7,9,10)				cas	4160-72-9;	;reaxys	127143;	;formula	C6H8N2O2;	;pmid	19670894	21472961
chebi:106417				2-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H34N4O6/c1-17-13-30(25(32)19-7-6-10-27-12-19)18(2)15-36-22-11-20(28-24(31)16-34-4)8-9-21(22)26(33)29(3)14-23(17)35-5/h6-12,17-18,23H,13-16H2,1-5H3,(H,28,31)/t17-,18+,23+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CN=CC=C3	C26H34N4O6	LTGSPNUZXQNZNT-YZZKKUAISA-N	498.572		chebi:24995		lincs	LSM-17776;	;formula	C26H34N4O6
chebi:112631				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylmethanesulfonamide		C17H31N5O5S	KPZGSTQZFNZEDR-IJEWVQPXSA-N	InChI=1S/C17H31N5O5S/c1-13-9-21(14(2)11-23)17(24)6-5-7-22-15(8-18-19-22)12-27-16(13)10-20(3)28(4,25)26/h8,13-14,16,23H,5-7,9-12H2,1-4H3/t13-,14+,16-/m1/s1	417.525	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO		chebi:24995		lincs	LSM-24041;	;formula	C17H31N5O5S
chebi:108813				1-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		454.563	VPMPLFBICILMPX-IUKKYPGJSA-N	C25H34N4O4	InChI=1S/C25H34N4O4/c1-17-14-29(18(2)16-30)24(31)13-19-12-21(10-11-22(19)33-23(17)15-28(3)4)27-25(32)26-20-8-6-5-7-9-20/h5-12,17-18,23,30H,13-16H2,1-4H3,(H2,26,27,32)/t17-,18-,23+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)C)[C@@H](C)CO				lincs	LSM-20212;	;formula	C25H34N4O4
chebi:118795				N-[(2S,3R,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide		InChI=1S/C18H30N2O4/c1-2-17(22)20-15-9-8-14(24-16(15)12-21)10-18(23)19-11-13-6-4-3-5-7-13/h8-9,13-16,21H,2-7,10-12H2,1H3,(H,19,23)(H,20,22)/t14-,15-,16-/m1/s1	C18H30N2O4	ZOKIFIDHVZYURK-BZUAXINKSA-N	338.442	CCC(=O)N[C@@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NCC2CCCCC2				lincs	LSM-30244;	;formula	C18H30N2O4
chebi:72329				guanosine-5'-phosphate-2',3'-cyclic phosphate		GMP 2',3'-cyclic phosphate	425.18520	[(3aR,4R,6R,6aR)-6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-hydroxy-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]methyl dihydrogen phosphate	2',3'-cyclic GMP 5'-phosphate	[H][C@]12OP(O)(=O)O[C@@]1([H])[C@@H](O[C@@H]2COP(O)(O)=O)n1cnc2c1nc(N)[nH]c2=O	ZBMMALUAVDLKSL-UUOKFMHZSA-N	InChI=1S/C10H13N5O10P2/c11-10-13-7-4(8(16)14-10)12-2-15(7)9-6-5(24-27(20,21)25-6)3(23-9)1-22-26(17,18)19/h2-3,5-6,9H,1H2,(H,20,21)(H2,17,18,19)(H3,11,13,14,16)/t3-,5-,6-,9-/m1/s1	[(2S,3aR,4R,6R,6aR)-6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-hydroxy-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]methyl dihydrogen phosphate	pG>p	C10H13N5O10P2		chebi:19217	chebi:37124		pdbechem	23G;	;reaxys	4054731;	;formula	C10H13N5O10P2
chebi:66355				verongamine		(E)-3-bromo-alpha-(hydroxyimino)-N-(2-(1H-imidazol-4-yl)ethyl)-4-methoxy-benzenepropanamide	(2E)-3-(3-bromo-4-methoxyphenyl)-2-(hydroxyimino)-N-[2-(1H-imidazol-4-yl)ethyl]propanamide	COc1ccc(C\\C(=N/O)C(=O)NCCc2c[nH]cn2)cc1Br	InChI=1S/C15H17BrN4O3/c1-23-14-3-2-10(6-12(14)16)7-13(20-22)15(21)18-5-4-11-8-17-9-19-11/h2-3,6,8-9,22H,4-5,7H2,1H3,(H,17,19)(H,18,21)/b20-13+	381.22400	MFMMJKGZEGTTSV-DEDYPNTBSA-N	C15H17BrN4O3		chebi:24983	chebi:29347	chebi:25235		cas	150036-88-7;	;reaxys	8075601;	;formula	C15H17BrN4O3;	;pmid	8158162
chebi:128211				1-[[(2S,3R,4R)-1-acetyl-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-3-propylurea		C23H33N3O3	InChI=1S/C23H33N3O3/c1-3-13-24-23(29)25-14-20-22(21(15-27)26(20)16(2)28)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h7,9-12,20-22,27H,3-6,8,13-15H2,1-2H3,(H2,24,25,29)/t20-,21+,22-/m1/s1	ICLDRKSGEYCSHN-BHIFYINESA-N	CCCNC(=O)NC[C@@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3	399.527				lincs	LSM-39766;	;formula	C23H33N3O3
chebi:77130				1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate(2-)		1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphate	(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propyl phosphate	InChI=1S/C43H73O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/p-2/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41-/m1/s1	(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(stearoyloxy)propyl phosphate	PA 18:0/22:6(omega-3)(2-)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	SFHGEOGVGJYLEK-USQBYQOHSA-L	746.99390	C43H71O8P	1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate(2-)		chebi:58608		formula	C43H71O8P
chebi:29565				Cyclohex-1-enecarboxylic acid		1-Cyclohexenecarboxylic acid	C7H10O2	1-Cyclohexene-1-carboxylic acid	Cyclohex-1-enecarboxylic acid	InChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2,(H,8,9)	OC(=O)C1=CCCCC1	NMEZJSDUZQOPFE-UHFFFAOYSA-N	126.153		chebi:33575		cas	636-82-8;	;kegg	C12101;	;knapsack	C00000336;	;formula	C7H10O2
chebi:64414				3-(3-sulfooxyphenyl)propanoic acid		3-[3-(sulfooxy)phenyl]propanoic acid	InChI=1S/C9H10O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14)	3-(m-sulfooxyphenyl)propanoic acid	C9H10O6S	C(CC=1C=C(C=CC1)OS(O)(=O)=O)C(O)=O	IQWLPDPKVFZEOK-UHFFFAOYSA-N	mhppa sulfate	3-(3-hydroxyphenyl)propanoic acid sulfate	246.239		chebi:37919	chebi:25384		cas	86321-32-6;	;reaxys	3353649;	;formula	C9H10O6S;	;pmid	17190852
chebi:97937				2-[(1S,3S,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		497.560	C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=C5F	MSBIHNOYSLVJHR-YPLHNQGHSA-N	C27H32FN3O5	InChI=1S/C27H32FN3O5/c28-22-8-4-1-5-16(22)14-29-25(33)13-19-12-21-20-11-18(31-27(34)30-17-6-2-3-7-17)9-10-23(20)36-26(21)24(15-32)35-19/h1,4-5,8-11,17,19,21,24,26,32H,2-3,6-7,12-15H2,(H,29,33)(H2,30,31,34)/t19-,21+,24-,26-/m0/s1				lincs	LSM-9316;	;formula	C27H32FN3O5
chebi:75179		chebi:9713		trifluridine		OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F	Trifluoromethyldeoxyuridine	C10H11F3N2O5	296.19990	VSQQQLOSPVPRAZ-RRKCRQDMSA-N	trifluridinum	5-Trifluoromethyl-2-deoxyuridine	Trifluorothymidine	2'-deoxy-5-(trifluoromethyl)uridine	InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1	trifluridine	5-(Trifluoromethyl)deoxyuridine	Viroptic	trifluridina	trifluorothymine deoxyriboside		chebi:19255		wikipedia	Trifluridine;	;lincs	LSM-5217;	;kegg	D00391;	;hmdb	HMDB14576;	;formula	C10H11F3N2O5;	;cas	70-00-8;	;drugbank	DB00432;	;pmid	23919755	23521072	22662200	22076553	22607463	22735906	19886911	23343513	21491084	21278209	19816940	20861476	23386782	22977515;	;reaxys	568095
chebi:117362				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C25H29N3O5	451.516	MZEYKMYWBLWBBR-XOQZDTPSSA-N	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=NC=C5	InChI=1S/C25H29N3O5/c29-14-22-25-20(11-18(32-22)12-23(30)27-13-16-5-7-26-8-6-16)19-10-17(3-4-21(19)33-25)28-24(31)9-15-1-2-15/h3-8,10,15,18,20,22,25,29H,1-2,9,11-14H2,(H,27,30)(H,28,31)/t18-,20+,22+,25-/m1/s1				lincs	LSM-28811;	;formula	C25H29N3O5
chebi:121996				N-(4-anilinophenyl)-3-(hydroxymethyl)-1-piperidinecarbothioamide		InChI=1S/C19H23N3OS/c23-14-15-5-4-12-22(13-15)19(24)21-18-10-8-17(9-11-18)20-16-6-2-1-3-7-16/h1-3,6-11,15,20,23H,4-5,12-14H2,(H,21,24)	341.472	C1CC(CN(C1)C(=S)NC2=CC=C(C=C2)NC3=CC=CC=C3)CO	C19H23N3OS	HIXBRALZYPDXBM-UHFFFAOYSA-N				lincs	LSM-33439;	;formula	C19H23N3OS
chebi:87539				1,5-diaminotetrazole		CH4N6	Nc1nnnn1N	InChI=1S/CH4N6/c2-1-4-5-6-7(1)3/h3H2,(H2,2,4,6)	100.08270	XMGWNAIPGOPSNX-UHFFFAOYSA-N	1H-tetrazole-1,5-diamine				reaxys	123364;	;formula	CH4N6
chebi:127187				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CNC	HTMJKWITGYZJOG-DBYOASNMSA-N	553.738	InChI=1S/C26H39N3O6S2/c1-18-16-29(19(2)17-30)26(31)22-14-21(28-37(32,33)25-9-7-13-36-25)10-11-23(22)35-20(3)8-5-6-12-34-24(18)15-27-4/h7,9-11,13-14,18-20,24,27-28,30H,5-6,8,12,15-17H2,1-4H3/t18-,19-,20-,24-/m1/s1	C26H39N3O6S2		chebi:24995		lincs	LSM-38747;	;formula	C26H39N3O6S2
chebi:96955				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)9-6-10-31-13-20(28-29-31)16-35-22(17)14-30(3)12-19-7-4-5-8-21(19)24(25,26)27/h4-5,7-8,13,17-18,22,33H,6,9-12,14-16H2,1-3H3/t17-,18-,22-/m0/s1	C24H34F3N5O3	497.555	ZTOSEQHRKGCZOZ-SPEDKVCISA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8334;	;formula	C24H34F3N5O3
chebi:101600				2-[(2R,5S,6R)-5-acetamido-6-(hydroxymethyl)-2-oxanyl]-N-[(3-methoxyphenyl)methyl]acetamide		QHWKOKDSIMAAGX-IKGGRYGDSA-N	InChI=1S/C18H26N2O5/c1-12(22)20-16-7-6-15(25-17(16)11-21)9-18(23)19-10-13-4-3-5-14(8-13)24-2/h3-5,8,15-17,21H,6-7,9-11H2,1-2H3,(H,19,23)(H,20,22)/t15-,16+,17+/m1/s1	350.410	C18H26N2O5	CC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CC(=O)NCC2=CC(=CC=C2)OC				lincs	LSM-12963;	;formula	C18H26N2O5
chebi:89946				PC(P-18:1(11Z)/18:3(9Z,12Z,15Z))		PC(36:4)	Lecithin	trimethyl[2-({3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato}oxy)ethyl]azanium	Phosphatidylcholine(36:4)	1-(1-Enyl-vaccenoyl)-2-a-linolenoyl-sn-glycero-3-phosphocholine	GPCho(18:1n7/18:3n3)	766.084	Phosphatidylcholine(18:1/18:3)	C(C(CO/C=C\\CCCCCCCC/C=C\\CCCCCC)OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)OP([O-])(=O)OCC[N+](C)(C)C	C44H80NO7P	JPNFMUKASUYGCK-ZXWSQSGJSA-N	GPCho(18:1/18:3)	InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15-18,21,23,36,39,43H,6-8,10,12-14,19-20,22,24-35,37-38,40-42H2,1-5H3/b11-9-,17-15-,18-16-,23-21-,39-36-	PC aa C36:4	1-(1-Enyl-vaccenoyl)-2-alpha-linolenoyl-sn-glycero-3-phosphocholine	GPCho(36:4)	GPCho(18:1w7/18:3w3)	PC(18:1w7/18:3w3)	PC(18:1/18:3)	PC(18:1n7/18:3n3)	Phosphatidylcholine(18:1n7/18:3n3)	Phosphatidylcholine(18:1w7/18:3w3)		chebi:36313		hmdb	HMDB11279;	;pmid	24023812;	;formula	C44H80NO7P
chebi:43007				2-amino-5,6-dimethylbenzimidazole-1-pentanoic acid		261.31960	5-(2-amino-5,6-dimethyl-1H-benzimidazol-1-yl)pentanoic acid	InChI=1S/C14H19N3O2/c1-9-7-11-12(8-10(9)2)17(14(15)16-11)6-4-3-5-13(18)19/h7-8H,3-6H2,1-2H3,(H2,15,16)(H,18,19)	C14H19N3O2	Cc1cc2nc(N)n(CCCCC(O)=O)c2cc1C	ONFQTORHROMJSV-UHFFFAOYSA-N		chebi:25384		pdb	1Y0L;	;pmid	19846764	15788533;	;formula	C14H19N3O2
chebi:93787				[4-(3-chlorophenyl)-1-piperazinyl]-(5-methyl-2-phenyl-3-pyrazolyl)methanone		380.871	InChI=1S/C21H21ClN4O/c1-16-14-20(26(23-16)18-7-3-2-4-8-18)21(27)25-12-10-24(11-13-25)19-9-5-6-17(22)15-19/h2-9,14-15H,10-13H2,1H3	NPHPNBGYPKBDDB-UHFFFAOYSA-N	CC1=NN(C(=C1)C(=O)N2CCN(CC2)C3=CC(=CC=C3)Cl)C4=CC=CC=C4	C21H21ClN4O				lincs	LSM-4298;	;formula	C21H21ClN4O
chebi:97275				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-methoxyphenyl)methyl]acetamide		531.644	InChI=1S/C31H37N3O5/c1-37-29-8-3-2-6-25(29)17-33-31(36)16-27-9-10-28-30(39-27)21-38-20-26(35)19-34(28)18-22-5-4-7-24(15-22)23-11-13-32-14-12-23/h2-8,11-15,26-28,30,35H,9-10,16-21H2,1H3,(H,33,36)/t26-,27+,28-,30+/m1/s1	COC1=CC=CC=C1CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3CC4=CC=CC(=C4)C5=CC=NC=C5)O	IQZRHVPMCXNVFS-UONLKORASA-N	C31H37N3O5				lincs	LSM-8654;	;formula	C31H37N3O5
chebi:112624				3-(2-fluorophenyl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		HYXYHDZNHQRBPW-FVJLSDCUSA-N	C23H33FN6O4	476.545	InChI=1S/C23H33FN6O4/c1-16-12-29(17(2)14-31)22(32)9-6-10-30-18(11-25-27-30)15-34-21(16)13-28(3)23(33)26-20-8-5-4-7-19(20)24/h4-5,7-8,11,16-17,21,31H,6,9-10,12-15H2,1-3H3,(H,26,33)/t16-,17+,21-/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@H](C)CO		chebi:24995		lincs	LSM-24034;	;formula	C23H33FN6O4
chebi:23492				cyclopentane		C5H10	cyclopentane	C1CCCC1	Zyklopentan	ciclopentano	pentamethylene	70.13290	InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2	RGSFGYAAUTVSQA-UHFFFAOYSA-N	Cyclopentan				wikipedia	Cyclopentane;	;beilstein	1900195;	;formula	C5H10;	;gmelin	1313;	;cas	287-92-3;	;reaxys	1900195;	;pmid	21598927
chebi:96566				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		509.621	QVFRXOMYJDWMPT-KGVIQGDOSA-N	InChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)6-5-11-28-19(12-24-25-28)16-34-22(17)14-26(3)35(31,32)21-9-7-20(33-4)8-10-21/h7-10,12,17-18,22,29H,5-6,11,13-16H2,1-4H3/t17-,18+,22-/m1/s1	C23H35N5O6S	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO		chebi:24995		lincs	LSM-7945;	;formula	C23H35N5O6S
chebi:46907				piperazine-1-carbaldehyde		piperazine-1-carbaldehydes		chebi:22492		formula	
chebi:88858				3-Methyleneheptane		3-methylideneheptane	CCCCC(=C)CC	112.213	C8H16	XTVRLCUJHGUXCP-UHFFFAOYSA-N	InChI=1S/C8H16/c1-4-6-7-8(3)5-2/h3-7H2,1-2H3				hmdb	HMDB61907;	;pmid	17314143	24421258	12926388;	;formula	C8H16
chebi:107277				N-[(2-chlorophenyl)methyl]-2-[7-oxo-3-(phenylmethyl)-6-triazolo[4,5-d]pyrimidinyl]acetamide		InChI=1S/C20H17ClN6O2/c21-16-9-5-4-8-15(16)10-22-17(28)12-26-13-23-19-18(20(26)29)24-25-27(19)11-14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,22,28)	JMEYCKSZNNDZKL-UHFFFAOYSA-N	C1=CC=C(C=C1)CN2C3=C(C(=O)N(C=N3)CC(=O)NCC4=CC=CC=C4Cl)N=N2	C20H17ClN6O2	408.842				lincs	LSM-18631;	;formula	C20H17ClN6O2
chebi:85354				CDP-1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol(2-)		1052.17510	C52H83N3O15P2	RNRRBCONAMXMKQ-KQXXVMTCSA-L	5'-O-[({[(2R)-2-{[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy}-3-(octadecanoyloxy)propoxy]phosphinato}oxy)phosphinato]cytidine	CDP-1-stearoyl-2-docosahexaenoyl-sn-glycerol(2-)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	InChI=1S/C52H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-48(57)68-44(41-65-47(56)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)42-66-71(61,62)70-72(63,64)67-43-45-49(58)50(59)51(69-45)55-40-39-46(53)54-52(55)60/h5,7,11,13,17,19,21-22,26,28,32,34,39-40,44-45,49-51,58-59H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/p-2/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t44-,45-,49-,50-,51-/m1/s1		chebi:58332		pmid	25375833;	;formula	C52H83N3O15P2
chebi:68512				tetrahydrofolyl-poly(L-glutamic acid) macromolecule		C14H16N6O3(C5H7NO3)n	tetrahydrofolyl-poly(L-glutamic acid)	tetrahydrofolyl-(L-Glu)n	N-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)carbonyl]poly(gamma-L-glutamyl)-L-glutamic acid		chebi:28624		formula	C14H16N6O3(C5H7NO3)n
chebi:69752				mekongensine		925.88110	InChI=1S/C45H51NO20/c1-22(47)57-21-44-36(61-25(4)50)32(59-23(2)48)31-34(63-38(53)28-14-11-10-12-15-28)45(44)43(9,56)35(33(60-24(3)49)37(44)62-26(5)51)64-40(55)41(7,65-27(6)52)18-17-30-29(16-13-19-46-30)39(54)58-20-42(31,8)66-45/h10-16,19,31-37,56H,17-18,20-21H2,1-9H3/t31-,32-,33+,34-,35+,36-,37+,41+,42+,43+,44+,45+/m1/s1	2,9'-di-O-acetyl-5-O-benzoyl-5-deacetylwilforidine	(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-15,19,20,22,23-Pentaacetoxy-21-(acetoxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0[1,21].0[3,24].0[7,12]]hex acosa-7,9,11-trien-25-yl benzoate	C45H51NO20	ZOOHSIOMIRBBDY-DLKMHDBTSA-N	[H][C@]12OC(=O)[C@](C)(CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(=O)c5ccccc5)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O)OC(C)=O		chebi:37668		pmid	21634414;	;formula	C45H51NO20
chebi:133589				3-methoxycatechol monosulfate(1-)		3-methoxycatechol monosulfate anions	3-methoxycatechol monosulfate anion		chebi:58958		formula	
chebi:14737				pantoic acid		InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)	pantoate	Pantoate	Pantoic acid	C6H12O4	OTOIIPJYVQJATP-UHFFFAOYSA-N	CC(C)(CO)C(O)C(O)=O	2,4-dihydroxy-3,3-dimethylbutanoic acid	148.15708		chebi:35972		cas	470-29-1;	;kegg	C00522;	;formula	C6H12O4
chebi:95744				1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		543.615	IVQXIBZAZBUJJC-FYQCMVGJSA-N	C30H33N5O5	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@H](C)CO	InChI=1S/C30H33N5O5/c1-20-17-35(21(2)19-36)29(37)26-14-23(9-8-22-10-12-31-13-11-22)16-32-28(26)40-27(20)18-34(3)30(38)33-24-6-5-7-25(15-24)39-4/h5-7,10-16,20-21,27,36H,17-19H2,1-4H3,(H,33,38)/t20-,21+,27+/m0/s1				lincs	LSM-7123;	;formula	C30H33N5O5
chebi:13956				ceramide 1-phosphate		ceramide phosphate		chebi:17761	chebi:35786		formula	
chebi:72901				cardiolipin 72:9(2-)		C81H138O17P2	CL 72:9		chebi:62237		pmid	18373617	18454555	16449763	18703489;	;formula	C81H138O17P2
chebi:89706				PC(18:1(11Z)/P-18:1(11Z))		GPCho(18:1/18:1)	PC aa C36:2	C44H84NO7P	InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,36,39,43H,6-15,20-35,37-38,40-42H2,1-5H3/b18-16-,19-17-,39-36-	STUDWKIRLPDNHV-RIWLRQSZSA-N	PC(18:1w7/18:1w7)	PC(18:1n7/18:1n7)	Lecithin	trimethyl[2-({3-[(11Z)-octadec-11-enoyloxy]-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]azanium	GPCho(18:1w7/18:1w7)	GPCho(18:1n7/18:1n7)	PC(36:2)	C(C(COC(CCCCCCCCC/C=C\\CCCCCC)=O)O/C=C\\CCCCCCCC/C=C\\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:1n7/18:1n7)	1-Vaccenoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphocholine	PC(18:1/18:1)	Phosphatidylcholine(36:2)	770.116	GPCho(36:2)	Phosphatidylcholine(18:1/18:1)	Phosphatidylcholine(18:1w7/18:1w7)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08095;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H84NO7P;	;pmid	24023812
chebi:126862				1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(3-pyridinylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-methoxyethanone		C27H34N4O4	InChI=1S/C27H34N4O4/c1-29-22-13-20(35-3)6-7-21(22)25-26(29)23(16-32)31(24(33)17-34-2)18-27(25)8-11-30(12-9-27)15-19-5-4-10-28-14-19/h4-7,10,13-14,23,32H,8-9,11-12,15-18H2,1-3H3/t23-/m0/s1	478.584	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)CC5=CN=CC=C5)C(=O)COC)CO	IWOCERDKTBEBEC-QHCPKHFHSA-N				lincs	LSM-38425;	;formula	C27H34N4O4
chebi:88574				PI(18:0/22:4(7Z,10Z,13Z,16Z))		PIno(18:0/22:4)	PIno(18:0/22:4w6)	YHRFCKNOQBDBPJ-QPGCQHQDSA-N	[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	Phosphatidylinositol(18:0/22:4)	PI(18:0/22:4n6)	PIno(40:4)	1-Octadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PI(18:0/22:4w6)	Phosphatidylinositol(18:0/22:4w6)	PI(18:0/22:4)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	915.183	PI(40:4)	PIno(18:0/22:4n6)	InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,41,44-49,52-56H,3-10,12,14-16,18,20,23-25,27,29-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,22-21-,28-26-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	Phosphatidylinositol(40:4)	1-Stearoyl-2-adrenoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(18:0/22:4n6)	C49H87O13P		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09818;	;metacyc	Phosphatidylinositols;	;formula	C49H87O13P;	;pmid	20671299
chebi:71596				mycocyclosin		(1S,14S)-6,9-dihydroxy-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),4,6,8(19),9,11-hexaene-16,18-dione	PYDUENRHWXNYLP-KBPBESRZSA-N	mycoclysin	324.33060	C18H16N2O4	Oc1ccc2C[C@@H]3NC(=O)[C@H](Cc4ccc(O)c(c4)-c1c2)NC3=O	InChI=1S/C18H16N2O4/c21-15-3-1-9-5-11(15)12-6-10(2-4-16(12)22)8-14-18(24)19-13(7-9)17(23)20-14/h1-6,13-14,21-22H,7-8H2,(H,19,24)(H,20,23)/t13-,14-/m0/s1		chebi:65061		pmid	20690619	22519727	19416919;	;formula	C18H16N2O4;	;reaxys	22555887
chebi:71758				phosphatidylethanolamine 44:4 zwitterion		852.2146	phosphatidylethanolamine(44:4)	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PE 44:4	C49H90NO8P	PE(44:4)		chebi:64612		formula	C49H90NO8P
chebi:83805				(S)-paliperidone		426.48390	InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m0/s1	(9S)-3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one	Cc1nc2[C@@H](O)CCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12	PMXMIIMHBWHSKN-IBGZPJMESA-N	C23H27FN4O3		chebi:83804		reaxys	24179044;	;formula	C23H27FN4O3
chebi:61214				promethazine(1+)		InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/p+1	C17H21N2S	N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-aminium	promethazinium	CC(CN1c2ccccc2Sc2ccccc12)[NH+](C)C	PWWVAXIEGOYWEE-UHFFFAOYSA-O	promethazine cation	285.42700				reaxys	4263748;	;formula	C17H21N2S
chebi:132319				S-tetradecanoyl-4'-phosphopantetheine		S-myristoyl-D-pantetheine 4'-phosphate	568.706	HDTINWYIVVMRIN-QHCPKHFHSA-N	InChI=1S/C25H49N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29)37-19-18-26-21(28)16-17-27-24(31)23(30)25(2,3)20-35-36(32,33)34/h23,30H,4-20H2,1-3H3,(H,26,28)(H,27,31)(H2,32,33,34)/t23-/m0/s1	C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCCCCCCCC	myristoyl-4-phosphopantetheine	S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] tetradecanethioate	C25H49N2O8PS	tetradecanoyl-4'-phosphopantetheine	S-tetradecanoyl-D-pantetheine 4'-phosphate	S-myristoyl-4-phosphopantetheine		chebi:132310		pmid	18799520;	;formula	C25H49N2O8PS
chebi:75356				N-(4-bromophenyl)-2-\{4-[(4-bromophenyl)carbamoyl]phenyl\}-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide		Brc1ccc(NC(=O)c2ccc(cc2)N2C(=O)c3ccc(cc3C2=O)C(=O)Nc2ccc(Br)cc2)cc1	619.26000	InChI=1S/C28H17Br2N3O4/c29-18-4-8-20(9-5-18)31-25(34)16-1-12-22(13-2-16)33-27(36)23-14-3-17(15-24(23)28(33)37)26(35)32-21-10-6-19(30)7-11-21/h1-15H,(H,31,34)(H,32,35)	N-(4-bromophenyl)-2-{4-[(4-bromophenyl)carbamoyl]phenyl}-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide	MVLYPCUYRHIJSV-UHFFFAOYSA-N	C28H17Br2N3O4		chebi:22702		formula	C28H17Br2N3O4
chebi:115924				N-[(4S,7R,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		KZQLWMFDTATSFP-GOHWNWGWSA-N	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C	InChI=1S/C28H39N3O5/c1-7-27(32)29-22-12-13-25-23(14-22)28(33)30(4)17-26(35-6)19(2)15-31(20(3)18-36-25)16-21-10-8-9-11-24(21)34-5/h8-14,19-20,26H,7,15-18H2,1-6H3,(H,29,32)/t19-,20+,26+/m1/s1	C28H39N3O5	497.627		chebi:24995		lincs	LSM-27381;	;formula	C28H39N3O5
chebi:133738				2-hydroxyhexanoate		NYHNVHGFPZAZGA-UHFFFAOYSA-M	C6H11O3	InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/p-1	alpha-hydroxycaproate	131.150	alpha-hydroxyhexanoate	2-hydroxyhexanoate	2-hydroxycaproate	OC(CCCC)C([O-])=O	2-hydroxyhexanoic acid		chebi:59558	chebi:76176		formula	C6H11O3
chebi:62942				leukotriene anion		leukotriene anions		chebi:76567	chebi:62937		formula	
chebi:106173				(2S,3S)-8-(3-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	InChI=1S/C27H36FN3O4/c1-18-14-31(19(2)17-32)27(33)24-12-22(21-5-4-6-23(28)11-21)13-29-26(24)35-25(18)16-30(3)15-20-7-9-34-10-8-20/h4-6,11-13,18-20,25,32H,7-10,14-17H2,1-3H3/t18-,19-,25+/m0/s1	IPGCYDACBMVSLM-XHNVNVPESA-N	C27H36FN3O4	485.592				lincs	LSM-17534;	;formula	C27H36FN3O4
chebi:53757				ziprasidone mesylate trihydrate		InChI=1S/C21H21ClN4OS.CH4O3S.3H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;1-5(2,3)4;;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H3,(H,2,3,4);3*1H2	C22H31ClN4O7S2	563.08700	Ziprasidone mesylate	Ziprasidone mesylate hydrate	WLQZEFFFIUHSJB-UHFFFAOYSA-N	O.O.O.CS(O)(=O)=O.Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12				cas	199191-69-0;	;drugbank	DB00246;	;kegg	D02100;	;formula	C22H31ClN4O7S2
chebi:45296		chebi:45292	chebi:32910		hexadecane		InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3	226.442	Zetan	CH3-[CH2]14-CH3	n-hexadecane	DCAYPVUWAIABOU-UHFFFAOYSA-N	n-cetane	C(CCCCCCCCCC)CCCCC	HEXADECANE	cetane	hexadecane	Hexadekan	C16H34	Cetan		chebi:83563		wikipedia	Hexadecane;	;cas	544-76-3;	;pdbechem	R16;	;hmdb	HMDB33792;	;gmelin	103739;	;formula	226.442	C16H34;	;beilstein	1736592;	;pmid	17314143	19114507	27439360	205235	2480087	24657864	24765642;	;reaxys	1736592
chebi:74392				Gly-Gln zwitterion		C7H13N3O4	PNMUAGGSDZXTHX-BYPYZUCNSA-N	Gly-L-Gln zwitterion	NC(=O)CC[C@H](NC(=O)C[NH3+])C([O-])=O	glycyl-L-glutamine zwitterion	203.19580	glycylglutamine zwitterion	GQ zwitterion	(2S)-5-amino-2-[(azaniumylacetyl)amino]-5-oxopentanoate	InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1	glycyl-L-glutamine		chebi:60466		metacyc	CPD-13394;	;formula	C7H13N3O4
chebi:93505				5,7-difluoro-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one		COC1=C(C=C2C(=C1F)C3=C(N2)C(=O)NCC3)F	InChI=1S/C12H10F2N2O2/c1-18-11-6(13)4-7-8(9(11)14)5-2-3-15-12(17)10(5)16-7/h4,16H,2-3H2,1H3,(H,15,17)	252.217	C12H10F2N2O2	JKMBWHNQJPEXPW-UHFFFAOYSA-N				lincs	LSM-3928;	;formula	C12H10F2N2O2
chebi:129664				N-[(3R,9S,10S)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		XJDNFUDAKLJUOC-MYECLKKLSA-N	InChI=1S/C34H52N4O7S/c1-25-22-38(26(2)24-39)34(41)30-21-28(35-33(40)16-12-19-36(4)5)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-37(6)46(42,43)29-14-8-7-9-15-29/h7-9,14-15,17-18,21,25-27,32,39H,10-13,16,19-20,22-24H2,1-6H3,(H,35,40)/t25-,26+,27+,32+/m0/s1	660.867	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3	C34H52N4O7S		chebi:24995		lincs	LSM-41215;	;formula	C34H52N4O7S
chebi:100814				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]benzenesulfonamide		488.555	C24H28N2O7S	InChI=1S/C24H28N2O7S/c27-15-22-24-20(13-17(32-22)14-23(28)26-8-10-31-11-9-26)19-12-16(6-7-21(19)33-24)25-34(29,30)18-4-2-1-3-5-18/h1-7,12,17,20,22,24-25,27H,8-11,13-15H2/t17-,20+,22-,24-/m1/s1	C1COCCN1C(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5	CJNJMLGGDUQPOS-LWSJSWBQSA-N		chebi:35358		lincs	LSM-12188;	;formula	C24H28N2O7S
chebi:129448				N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-pyrazinecarboxamide		584.667	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=NC=CN=C4)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6	HJSUWZUIIQDZFE-GFGLBCFSSA-N	C32H36N6O5	InChI=1S/C32H36N6O5/c1-37-27-9-8-24(16-30(39)35-23-11-14-38(19-23)18-21-5-3-2-4-6-21)43-29(27)20-42-28-10-7-22(15-25(28)32(37)41)36-31(40)26-17-33-12-13-34-26/h2-7,10,12-13,15,17,23-24,27,29H,8-9,11,14,16,18-20H2,1H3,(H,35,39)(H,36,40)/t23-,24-,27-,29-/m0/s1		chebi:37622		lincs	LSM-40999;	;formula	C32H36N6O5
chebi:108479				N-(3,5-dimethylphenyl)-3-(5-nitro-2-thiophenyl)-2-propenamide		C15H14N2O3S	302.350	CC1=CC(=CC(=C1)NC(=O)C=CC2=CC=C(S2)[N+](=O)[O-])C	InChI=1S/C15H14N2O3S/c1-10-7-11(2)9-12(8-10)16-14(18)5-3-13-4-6-15(21-13)17(19)20/h3-9H,1-2H3,(H,16,18)	IAIBLICIGSHEOL-UHFFFAOYSA-N		chebi:13248		lincs	LSM-19855;	;formula	C15H14N2O3S
chebi:116716				2-[[4-(4-methylphenyl)sulfonyl-1-piperazinyl]methyl]-4-propan-2-ylphenol		IYJLDWAHRRCHFK-UHFFFAOYSA-N	InChI=1S/C21H28N2O3S/c1-16(2)18-6-9-21(24)19(14-18)15-22-10-12-23(13-11-22)27(25,26)20-7-4-17(3)5-8-20/h4-9,14,16,24H,10-13,15H2,1-3H3	388.526	C21H28N2O3S	CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC3=C(C=CC(=C3)C(C)C)O		chebi:35358		lincs	LSM-28169;	;formula	C21H28N2O3S
chebi:92722				4-[[4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-1-oxobutyl]amino]-2-hydroxybenzoic acid		PRAFTWYPDIRGEQ-UHFFFAOYSA-N	InChI=1S/C23H22N2O7S2/c1-31-17-8-5-13(10-18(17)32-2)11-19-21(28)25(23(33)34-19)9-3-4-20(27)24-14-6-7-15(22(29)30)16(26)12-14/h5-8,10-12,26H,3-4,9H2,1-2H3,(H,24,27)(H,29,30)	C23H22N2O7S2	COC1=C(C=C(C=C1)C=C2C(=O)N(C(=S)S2)CCCC(=O)NC3=CC(=C(C=C3)C(=O)O)O)OC	502.563		chebi:48470		lincs	LSM-2909;	;formula	C23H22N2O7S2
chebi:90343				4-nitrophenyl N-acetyl-beta-D-glucosaminide		InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14-/m1/s1	4'-Nitrophenyl-2-acetamido-2-deoxy-beta-glucopyranoside	4-nitrophenyl 2-acetamido-2-deoxy-beta-D-glucoside	4-Nitrophenyl-N-acetyl-2-deoxyglucopyranoside	C14H18N2O8	O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC=2C=CC(=CC2)[N+]([O-])=O)NC(=O)C)O)O)CO	p-nitrophenyl N-acetyl-beta-D-glucosaminide	4-nitrophenyl 2-acetamido-2-deoxy-beta-D-glucopyranoside	342.302	OMRLTNCLYHKQCK-DHGKCCLASA-N	p-nitrophenyl 2-acetamido-2-deoxy-beta-D-glucoside		chebi:61631		cas	3459-18-5;	;reaxys	96193;	;formula	C14H18N2O8
chebi:118741				N-[(2R,3R,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide		ZOKIFIDHVZYURK-OAGGEKHMSA-N	C18H30N2O4	InChI=1S/C18H30N2O4/c1-2-17(22)20-15-9-8-14(24-16(15)12-21)10-18(23)19-11-13-6-4-3-5-7-13/h8-9,13-16,21H,2-7,10-12H2,1H3,(H,19,23)(H,20,22)/t14-,15-,16+/m1/s1	338.442	CCC(=O)N[C@@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NCC2CCCCC2				lincs	LSM-30190;	;formula	C18H30N2O4
chebi:47163				(11S)-8-chloro-11-[1-(methylsulfonyl)piperidin-4-yl]-6-piperazin-1-yl-11H-benzo[5,6]cyclohepta[1,2-b]pyridine		C24H29ClN4O2S	(11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE	(11S)-8-chloro-11-[1-(methylsulfonyl)piperidin-4-yl]-6-piperazin-1-yl-11H-benzo[5,6]cyclohepta[1,2-b]pyridine	473.03152		chebi:35358		pdbechem	736;	;formula	C24H29ClN4O2S
chebi:124020				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		C31H47N3O6S	589.789	ZAMGSALMCFAIEX-SFOWLQBLSA-N	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C	InChI=1S/C31H47N3O6S/c1-6-17-33(5)21-30-23(2)20-34(24(3)22-35)31(36)28-19-26(32-41(37,38)27-13-8-7-9-14-27)15-16-29(28)40-25(4)12-10-11-18-39-30/h7-9,13-16,19,23-25,30,32,35H,6,10-12,17-18,20-22H2,1-5H3/t23-,24-,25-,30-/m1/s1		chebi:24995		lincs	LSM-35462;	;formula	C31H47N3O6S
chebi:15642		chebi:10926	chebi:254	chebi:18604		(6R)-6-(L-erythro-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin		(6R)-6-(L-erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin	InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4-,5-,9?/m1/s1	(6R)-2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-4a-hydroxy-5,6,7,8-tetrahydropteridin-4(4aH)-one	257.24650	C9H15N5O4	(6R)-6-(L-erythro-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin	KJKIEFUPAPPGBC-PUSRYMNGSA-N	[H][C@@]1(CNC2=NC(N)=NC(=O)C2(O)N1)[C@H](O)[C@@H](C)O				kegg	C06486;	;formula	C9H15N5O4
chebi:111322				[1-(2-benzofuranylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-4-piperidinyl]methanol		InChI=1S/C23H24F3NO2/c24-23(25,26)19-6-3-4-17(12-19)14-22(16-28)8-10-27(11-9-22)15-20-13-18-5-1-2-7-21(18)29-20/h1-7,12-13,28H,8-11,14-16H2	C23H24F3NO2	403.438	C1CN(CCC1(CC2=CC(=CC=C2)C(F)(F)F)CO)CC3=CC4=CC=CC=C4O3	ZKLYGKBLLBOTEC-UHFFFAOYSA-N				lincs	LSM-22778;	;formula	C23H24F3NO2
chebi:118084				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide		498.636	InChI=1S/C27H34N2O5S/c1-20-7-10-24(11-8-20)35(32,33)28-25-12-9-23(34-26(25)19-30)18-27(31)29-15-13-22(14-16-29)17-21-5-3-2-4-6-21/h2-12,22-23,25-26,28,30H,13-19H2,1H3/t23-,25-,26-/m0/s1	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	BTASCBMIIFGVQJ-RNXOBYDBSA-N	C27H34N2O5S				lincs	LSM-29533;	;formula	C27H34N2O5S
chebi:77786				1-hexadecyl-2-ammonio-2-deoxy-sn-glycerol		CCCCCCCCCCCCCCCCOC[C@@H]([NH3+])CO	C19H42NO2	InChI=1S/C19H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(20)17-21/h19,21H,2-18,20H2,1H3/p+1/t19-/m0/s1	1-O-hexadecyl-2-amino-sn-glycerol	1-hexadecyl-2-amino-2-deoxy-sn-glycerol(1+)	316.54170	BAJLFGHOMLHSCH-IBGZPJMESA-O	(2S)-1-(hexadecyloxy)-3-hydroxypropan-2-aminium				formula	C19H42NO2
chebi:132070				eoxin A4(1-)		14(S),15(S)-EETeTr(1-)	C20H29O3	(14S,15S)-epoxy-(5Z,8Z,10E,12E)-icosatetraenoate	C(\\C\\C=C/C=C/C=C/[C@H]1[C@H](CCCCC)O1)=C\\CCCC([O-])=O	14(S),15(S)-EpETE(1-)	(14S,15S)-epoxy-(5Z,8Z,10E,12E)-eicosatetraenoate	(5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoate	URDQSJSEGRMOIT-FDMWOPBLSA-M	InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,10-8+,16-13+/t18-,19-/m0/s1	317.443		chebi:62942	chebi:57560	chebi:131873		pmid	23242647;	;formula	C20H29O3
chebi:60648				doxycycline monohydrate		doxycycline	doxycycline hydrate	XQTWDDCIUJNLTR-CVHRZJFOSA-N	InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2/t7-,10+,14+,15-,17-,22-;/m0./s1	462.44980	C22H26N2O9	(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide--water (1/1)	O.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O				cas	17086-28-1;	;drugbank	DB00254;	;kegg	D00307;	;formula	C22H26N2O9
chebi:93628				(2S)-2-amino-N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide		C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)CCl)N	339.818	ONICONPPGVXITG-GVXVVHGQSA-N	InChI=1S/C16H22ClN3O3/c1-10(18)15(22)19-11(2)16(23)20-13(14(21)9-17)8-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9,18H2,1-2H3,(H,19,22)(H,20,23)/t10-,11-,13-/m0/s1	C16H22ClN3O3		chebi:16670		lincs	LSM-4092;	;formula	C16H22ClN3O3
chebi:90603				L-serine 2-naphthylamide		C13H14N2O2	N-(beta-naphthyl)-L-serinamide	L-serine beta-naphthylamide	N-naphthalen-2-yl-L-serinamide	230.263	N-(2-naphthyl)-L-serinamide	InChI=1S/C13H14N2O2/c14-12(8-16)13(17)15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12,16H,8,14H2,(H,15,17)/t12-/m0/s1	JOPLDMLMXHNTAX-LBPRGKRZSA-N	N(C([C@H](CO)N)=O)C=1C=CC2=C(C1)C=CC=C2	N-seryl-2-aminonaphthalene		chebi:22475	chebi:88330		reaxys	2375983;	;formula	C13H14N2O2
chebi:41411				4-\{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl\}benzenesulfonamide		4-{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzenesulfonamide	C14H10N2O5S2	InChI=1S/C14H10N2O5S2/c15-23(19,20)10-4-1-8(2-5-10)11-6-3-9(21-11)7-12-13(17)16-14(18)22-12/h1-7H,(H2,15,19,20)(H,16,17,18)/b12-7-	350.37168	JNPRTUHVCHGFHJ-GHXNOFRVSA-N	[H]N([H])S(=O)(=O)c1c([H])c([H])c(c([H])c1[H])-c1oc(c([H])c1[H])C(\\[H])=C1/SC(=O)N([H])C1=O	4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE		chebi:35358		pdbechem	C62;	;formula	C14H10N2O5S2
chebi:75299				melibionic acid		MUUBPEHTAPZMCA-RQPDCMAESA-N	alpha-D-galactopyranosyl-(1->6)-D-gluconic acid	InChI=1S/C12H22O12/c13-1-4-6(16)8(18)10(20)12(24-4)23-2-3(14)5(15)7(17)9(19)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5-,6+,7+,8+,9-,10-,12+/m1/s1	C12H22O12	358.29590	6-O-alpha-D-galactopyranosyl-D-gluconic acid	OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O)[C@H](O)[C@@H](O)[C@H]1O		chebi:33720		cas	21675-38-7;	;pmid	351326	19734309;	;metacyc	CPD-3801;	;formula	C12H22O12;	;reaxys	95061
chebi:133138				17-methyloctadecanoate		C19H37O2	297.497	[O-]C(CCCCCCCCCCCCCCCC(C)C)=O	isononadecanoate	17-methylstearate	17-methyloctadecanoate	InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/p-1	YETXGSGCWODRAA-UHFFFAOYSA-M		chebi:67013	chebi:57560	chebi:58956		formula	C19H37O2
chebi:13332				GDP-beta-L-fucose		589.34170	InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1	C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O	GDP-beta-L-fucose	LQEBEXMHBLQMDB-JGQUBWHWSA-N	guanosine 5'-[3-(6-deoxy-beta-L-galactopyranosyl) dihydrogen diphosphate]	C16H25N5O15P2		chebi:17009		pmid	10424902	8495447	10988249	11502265;	;kegg	C00325	G10615;	;knapsack	C00007245;	;formula	C16H25N5O15P2;	;reaxys	75468
chebi:82629				prostaglandin G2(1-)		CCCCC[C@H](OO)\\C=C\\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\\C=C/CCCC([O-])=O	367.45710	C20H31O6	(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoate	(5Z,9S,11R,13E,15S)-15-hydroperoxy-9,11-epidioxyprosta-5,13-dien-1-oate	SGUKUZOVHSFKPH-YNNPMVKQSA-M	prostaglandin G2	InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1		chebi:62933	chebi:59326		pmid	7592599;	;formula	C20H31O6
chebi:69901				Minutissamide A		C51H83N13O15	1118.28280	InChI=1S/C51H83N13O15/c1-10-13-14-15-16-17-19-26(6)39-41(69)49(77)60-38(25(4)5)48(76)57-30(12-3)44(72)59-32(23-36(53)67)46(74)56-29(11-2)43(71)58-31(22-35(52)66)45(73)55-27(7)42(70)62-40(28(8)65)51(79)63(9)34(24-37(54)68)50(78)64-21-18-20-33(64)47(75)61-39/h11-12,25-28,31-34,38-41,65,69H,10,13-24H2,1-9H3,(H2,52,66)(H2,53,67)(H2,54,68)(H,55,73)(H,56,74)(H,57,76)(H,58,71)(H,59,72)(H,60,77)(H,61,75)(H,62,70)/b29-11+,30-12+/t26-,27+,28+,31-,32-,33-,34-,38-,39+,40-,41+/m0/s1	CCCCCCCC[C@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)\\C(NC(=O)[C@H](CC(N)=O)NC(=O)\\C(NC(=O)[C@@H](NC(=O)[C@@H]1O)C(C)C)=C/C)=C/C)[C@@H](C)O	CDKFNTHBTCWURX-GCFIISOESA-N		chebi:16670		pmid	21699148;	;formula	C51H83N13O15
chebi:109622				1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(3-pyridinyl)-3-piperidinecarboxamide		C18H20ClN3O4S	InChI=1S/C18H20ClN3O4S/c1-26-17-7-6-15(10-16(17)19)27(24,25)22-9-3-4-13(12-22)18(23)21-14-5-2-8-20-11-14/h2,5-8,10-11,13H,3-4,9,12H2,1H3,(H,21,23)	409.889	FOJPDRZHZMAXSQ-UHFFFAOYSA-N	COC1=C(C=C(C=C1)S(=O)(=O)N2CCCC(C2)C(=O)NC3=CN=CC=C3)Cl		chebi:35358		lincs	LSM-21050;	;formula	C18H20ClN3O4S
chebi:50309				esomeprazole magnesium		Esopral	713.12100	KWORUUGOSLYAGD-YPPDDXJESA-N	Lucen	(-)-Omeprazole magnesium	bis(5-methoxy-2-{(S)-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}benzimidazol-1-ide) magnesium	C34H36MgN6O6S2	(C17H18N3O3S)2.Mg	InChI=1S/2C17H18N3O3S.Mg/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h2*5-8H,9H2,1-4H3;/q2*-1;+2/t2*24-;/m00./s1	[Mg++].COc1ccc2[n-]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C.COc1ccc2[n-]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C	Axagon				cas	161973-10-0;	;reaxys	11323157;	;formula	(C17H18N3O3S)2.Mg	C34H36MgN6O6S2
chebi:100257				LSM-11632		NNGWCWYYPXSIHJ-NXXWWENFSA-N	InChI=1S/C23H26N4O4/c28-14-15-18-13-26-17(8-6-9-19(26)29)21(20(15)23(31)25-11-4-1-5-12-25)27(18)22(30)16-7-2-3-10-24-16/h2-3,6-10,15,18,20-21,28H,1,4-5,11-14H2/t15-,18-,20+,21+/m1/s1	422.478	C1CCN(CC1)C(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@@H]2N3C(=O)C5=CC=CC=N5)CO	C23H26N4O4		chebi:26420	chebi:33859		lincs	LSM-11632;	;formula	C23H26N4O4
chebi:17517		chebi:26033	chebi:14804	chebi:8130	chebi:26032		phosphatidylglycerol		C8H13O10PR2	OCC(O)COP(O)(=O)OCC(COC([*])=O)OC([*])=O	300.15660	phosphatidylglycerols		chebi:24360		kegg	C00344;	;formula	C8H13O10PR2
chebi:111497				4-(dimethylamino)-N-[(2R,3R)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		557.658	InChI=1S/C29H40FN5O5/c1-19-16-35(20(2)18-36)28(38)24-15-23(31-27(37)7-6-14-33(3)4)12-13-25(24)40-26(19)17-34(5)29(39)32-22-10-8-21(30)9-11-22/h8-13,15,19-20,26,36H,6-7,14,16-18H2,1-5H3,(H,31,37)(H,32,39)/t19-,20-,26+/m1/s1	C29H40FN5O5	UQFLYQXQOZGCNB-KYTVRQNUSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)F)[C@H](C)CO				lincs	LSM-22953;	;formula	C29H40FN5O5
chebi:66928				4-nitrobenzohydrazide		p-Nitrobenzoic acid hydrazide	4-nitrobenzohydrazide	4-Nitrobenzhydrazide	NNC(=O)c1ccc(cc1)[N+]([O-])=O	p-Nitrobenzoylhydrazide	p-Nitrobenzoic hydrazide	InChI=1S/C7H7N3O3/c8-9-7(11)5-1-3-6(4-2-5)10(12)13/h1-4H,8H2,(H,9,11)	p-Nitrobenzhydrazide	p-Nitrobenzohydrazide	4-Nitrobenzoic acid hydrazide	C7H7N3O3	181.14880	(4-Nitrobenzoyl)hydrazide	4-Nitrobenzoylhydrazine	FKZXYJYTUSGIQE-UHFFFAOYSA-N	(p-Nitrobenzoyl)hydrazine	(4-Nitrobenzoyl)hydrazine				cas	636-97-5;	;beilstein	519882;	;reaxys	519882;	;formula	C7H7N3O3;	;pmid	1650428
chebi:95034				LSM-6269		InChI=1S/C27H30N4O3/c32-26(15-9-1-2-10-16-27(33)30-34)29-28-21-22-17-19-25(20-18-22)31(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-14,17-21,34H,1-2,9-10,15-16H2,(H,29,32)(H,30,33)	C27H30N4O3	C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)C=NNC(=O)CCCCCCC(=O)NO	KXWWYFKVBFUVIZ-UHFFFAOYSA-N	458.553		chebi:32876		lincs	LSM-6269;	;formula	C27H30N4O3
chebi:67811				zorbamycin		1412.50800	InChI=1S/C55H85N19O21S2/c1-19-32(71-45(74-43(19)60)24(12-30(59)77)66-13-22(56)44(61)83)48(86)72-33(39(25-14-63-18-67-25)93-53-41(37(81)35(79)21(3)91-53)94-52-38(82)40(95-54(62)89)36(80)28(15-76)92-52)49(87)69-23(8-11-75)34(78)20(2)46(84)73-42(55(4,5)90)50(88)65-10-7-31-68-27(17-96-31)51-70-26(16-97-51)47(85)64-9-6-29(57)58/h14,16,18,20-24,27-28,33-42,52-53,66,75-76,78-82,90H,6-13,15,17,56H2,1-5H3,(H3,57,58)(H2,59,77)(H2,61,83)(H2,62,89)(H,63,67)(H,64,85)(H,65,88)(H,69,87)(H,72,86)(H,73,84)(H2,60,71,74)/t20-,21-,22-,23+,24-,27+,28+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,52+,53-/m0/s1	C[C@@H]([C@H](O)[C@@H](CCO)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)C(=O)N[C@H](C(=O)NCCC1=N[C@H](CS1)c1nc(cs1)C(=O)NCCC(N)=N)C(C)(C)O	C55H85N19O21S2	UJKRUPHWCPAJIL-CPLCKGKLSA-N		chebi:24396		cas	11056-20-5;	;pmid	21210656;	;formula	C55H85N19O21S2;	;reaxys	11042140
chebi:95901				LSM-7280		CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)NC3=CC=C(C=C3)F)C)[C@@H](C)CO	C25H31FN4O4	DRXNQUOVPOKVMH-PNLZDCPESA-N	470.537	InChI=1S/C25H31FN4O4/c1-5-6-18-11-21-23(27-12-18)34-22(16(2)13-30(24(21)32)17(3)15-31)14-29(4)25(33)28-20-9-7-19(26)8-10-20/h5-12,16-17,22,31H,13-15H2,1-4H3,(H,28,33)/t16-,17-,22+/m0/s1				lincs	LSM-7280;	;formula	C25H31FN4O4
chebi:89563				PC(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z))		C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Lecithin	1-g-Linolenoyl-2-meadoyl-sn-glycero-3-phosphocholine	PC(38:6)	GPCho(18:3w6/20:3w9)	PC aa C38:6	PC(18:3w6/20:3w9)	GPCho(18:3/20:3)	806.105	GPCho(18:3n6/20:3n9)	InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h15,17,20-22,24-25,27-28,30-31,33,44H,6-14,16,18-19,23,26,29,32,34-43H2,1-5H3/b17-15-,22-20-,24-21-,27-25-,30-28-,33-31-/t44-/m1/s1	PC(18:3n6/20:3n9)	ZHAKGAMMEBQJPE-VLILCDILSA-N	C46H80NO8P	1-gamma-Linolenoyl-2-meadoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:3/20:3)	(2-{[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(18:3w6/20:3w9)	PC(18:3/20:3)	Phosphatidylcholine(38:6)	GPCho(38:6)	Phosphatidylcholine(18:3n6/20:3n9)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08178;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H80NO8P;	;pmid	24023812
chebi:53091				carbodiimide		carbodiimide	methanediimines	CN2R2	40.02410	[*]N=C=N[*]				wikipedia	Carbodiimide;	;formula	CN2R2
chebi:88448				4-Methylbiphenyl		168.235	ZZLCFHIKESPLTH-UHFFFAOYSA-N	4-Phenyltoluene	4-Methyl-1,1'-Biphenyl	FEMA 3186	p-Methylphenylbenzene	CC1=CC=C(C=C1)C2=CC=CC=C2	4-Methyldiphenyl	p-Phenyltoluene	C13H12	1-methyl-4-phenylbenzene	4-Methyl-Biphenyl	1-Methyl-4-phenylbenzene	InChI=1S/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3	4-Methyl-1,1'-biphenyl	P-Methyldiphenyl	(4-Methylphenyl)benzene	P-Methylbiphenyl				cas	644-08-6;	;hmdb	HMDB32610;	;pmid	24421258;	;formula	C13H12
chebi:66544				lancilactone C		3-[(3R,3aR,10bR)-3a,10b-dimethyl-3-{(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-8-(propan-2-ylidene)-1,2,3,3a,4,5,8,10b-octahydrocyclohepta[e]inden-7-yl]propanoic acid	TYAJEEFQBLTASC-NNIFVFKYSA-N	C30H40O4	[H][C@]1(CC=C(C)C(=O)O1)[C@@H](C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)C=C(CCC(O)=O)C(C=C3)=C(C)C	464.63620	InChI=1S/C30H40O4/c1-18(2)23-9-10-25-22(17-21(23)8-12-27(31)32)13-15-29(5)24(14-16-30(25,29)6)20(4)26-11-7-19(3)28(33)34-26/h7,9-10,17,20,24,26H,8,11-16H2,1-6H3,(H,31,32)/t20-,24+,26-,29+,30-/m0/s1		chebi:18946	chebi:37668	chebi:25384		cas	218915-17-4;	;pmid	9917290;	;formula	C30H40O4
chebi:16862		chebi:14675	chebi:7652	chebi:25606	chebi:13662	chebi:7428	chebi:13401		nucleoside diphosphate		C5H11O10P2R	O[C@H]1[C@H]([*])O[C@H](COP(O)(=O)OP(O)(O)=O)[C@H]1O	nucleoside diphosphates	NDP	Nucleoside diphosphate	293.08240				kegg	C00454;	;formula	C5H11O10P2R
chebi:83124				(R)-furametpyr		C[C@H]1OC(C)(C)c2cccc(NC(=O)c3c(C)nn(C)c3Cl)c12	5-chloro-1,3-dimethyl-N-[(3R)-1,1,3-trimethyl-1,3-dihydro-2-benzofuran-4-yl]-1H-pyrazole-4-carboxamide	C17H20ClN3O2	InChI=1S/C17H20ClN3O2/c1-9-13(15(18)21(5)20-9)16(22)19-12-8-6-7-11-14(12)10(2)23-17(11,3)4/h6-8,10H,1-5H3,(H,19,22)/t10-/m1/s1	NRTLIYOWLVMQBO-SNVBAGLBSA-N	333.81300		chebi:83118		reaxys	26525236;	;formula	C17H20ClN3O2
chebi:131455				but-3-yn-1-yl beta-D-glucoside		InChI=1S/C10H16O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h1,6-14H,3-5H2/t6-,7-,8+,9-,10-/m1/s1	but-3-yn-1-yl beta-D-glucopyranoside	C10H16O6	LYCIVKHZSWRECA-HOTMZDKISA-N	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OCCC#C	232.231	3-butynyl beta-D-glucoside	Glc-alkyne		chebi:22798		reaxys	20596365;	;formula	C10H16O6;	;pmid	26812026
chebi:106729				N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		InChI=1S/C27H42F3N3O5/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)38-20(3)8-6-7-13-37-24(18)16-32(4)5/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19+,20+,24+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C	C27H42F3N3O5	JFWSYQFTTWMPPF-UECWXEIQSA-N	545.636		chebi:24995		lincs	LSM-18085;	;formula	C27H42F3N3O5
chebi:70235				Argutin D		(2R,5S,6S,7R,8S,9S,10S,18R,19S)-18,19-diacetoxy-18,19-epoxy-2,7-dihydroxy-6-[(2'Z,4'E)-decadienoyloxy]cleroda-3,12(E),14-triene	C34H48O9	600.73950	InChI=1S/C34H48O9/c1-8-10-11-12-13-14-15-16-28(38)42-30-29(39)22(4)33(7,18-17-21(3)9-2)27-20-25(37)19-26-31(40-23(5)35)43-32(34(26,27)30)41-24(6)36/h9,13-17,19,22,25,27,29-32,37,39H,2,8,10-12,18,20H2,1,3-7H3/b14-13+,16-15-,21-17+/t22-,25+,27+,29-,30-,31+,32-,33-,34-/m1/s1	[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@H](OC(=O)\\C=C/C=C/CCCCC)[C@H](O)[C@@H](C)[C@@]2(C)C\\C=C(/C)C=C)OC(C)=O	DVAVLSBNVPVRBI-DEHQYFKSSA-N				pmid	21067210;	;formula	C34H48O9
chebi:106996				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C29H43N3O7S	MPJVZFHLUPPQBG-WBJWTPEXSA-N	InChI=1S/C29H43N3O7S/c1-20-18-32(21(2)19-33)29(34)26-16-23(31-40(35,36)25-12-10-24(37-5)11-13-25)9-14-27(26)39-22(3)8-6-7-15-38-28(20)17-30-4/h9-14,16,20-22,28,30-31,33H,6-8,15,17-19H2,1-5H3/t20-,21+,22+,28-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC	577.735		chebi:24995		lincs	LSM-18350;	;formula	C29H43N3O7S
chebi:86122				(10E,12Z)-hexadecadienoyl-CoA(4-)		(10E,12Z)-hexadeca-10,12-dienoyl-coenzyme A(4-)	BYTPWDGOFOHVBJ-KMDFORPKSA-J	(10E,12Z)-hexadeca-10,12-dienoyl-CoA(4-)	CCC\\C=C/C=C\\CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h6-9,24-26,30-32,36,47-48H,4-5,10-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b7-6-,9-8-/t26-,30-,31-,32+,36-/m1/s1	C37H58N7O17P3S	(10E,12Z)-hexadecadienoyl-coenzyme A(4-)	(10E,12Z)-hexadecadienoyl-CoA	997.88200		chebi:77330	chebi:83139		metacyc	CPD-16002;	;formula	C37H58N7O17P3S
chebi:58937				thiamine(1+) diphosphate(3-)		thiamine diphosphate dianion	InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p-2	AYEKOFBPNLCAJY-UHFFFAOYSA-L	Cc1ncc(C[n+]2csc(CCOP([O-])(=O)OP([O-])([O-])=O)c2C)c(N)n1	422.29100	C12H16N4O7P2S	thiamine diphosphate	thiamine diphosphate(2-)				gmelin	907009;	;formula	C12H16N4O7P2S
chebi:94139				N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(1-pyrrolidinyl)-2-quinoxalinyl]thio]acetamide		452.571	C24H28N4O3S	InChI=1S/C24H28N4O3S/c1-30-20-10-9-17(15-21(20)31-2)11-12-25-22(29)16-32-24-23(28-13-5-6-14-28)26-18-7-3-4-8-19(18)27-24/h3-4,7-10,15H,5-6,11-14,16H2,1-2H3,(H,25,29)	UCABZKBWGVOSTC-UHFFFAOYSA-N	COC1=C(C=C(C=C1)CCNC(=O)CSC2=NC3=CC=CC=C3N=C2N4CCCC4)OC				lincs	LSM-4752;	;formula	C24H28N4O3S
chebi:111142				4,4,4-trifluoro-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	ZPGALQDMRVAORJ-PWSZPPJVSA-N	609.701	C27H42F3N3O7S	InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)41(5,37)38/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19-,20+,24+/m0/s1		chebi:24995		lincs	LSM-22585;	;formula	C27H42F3N3O7S
chebi:18115		chebi:12009	chebi:1870	chebi:20411		4-hydroxymandelonitrile		C8H7NO2	2-hydroxy-2-(4-hydroxyphenyl)acetonitrile	hydroxy(4-hydroxyphenyl)acetonitrile	OC(C#N)c1ccc(O)cc1	149.14672	p-hydroxymandelonitrile	InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H	HOOOPXDSCKBLFG-UHFFFAOYSA-N	alpha,4-dihydroxybenzeneacetonitrile	para-hydroxymandelonitrile	4-hydroxybenzaldehyde cyanonhydrin	4-Hydroxymandelonitrile				cas	13093-65-7;	;kegg	C00650;	;reaxys	1367224;	;formula	C8H7NO2
chebi:246422				dUMP(2-)		dUMP dianion	O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1ccc(=O)[nH]c1=O	dUMP	deoxyuridine 5'-phosphate(2-)	deoxyuridine 5'-phosphate dianion	306.16600	JSRLJPSBLDHEIO-SHYZEUOFSA-L	2'-deoxy-5'-O-phosphonatouridine	deoxyuridylate	InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/p-2/t5-,6+,8+/m0/s1	C9H11N2O8P				beilstein	4011255;	;gmelin	338416;	;formula	C9H11N2O8P
chebi:81948				Tralkoxydim		329.43330	C20H27NO3	CCO\\N=C(CC)\\C1=C(O)CC(CC1=O)c1c(C)cc(C)cc1C	InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3/b21-16+	DQFPEYARZIQXRM-LTGZKZEYSA-N				cas	87820-88-0;	;kegg	C18769;	;formula	C20H27NO3
chebi:116742				6-amino-3-(methoxymethyl)-5-spiro[2H-pyrano[2,3-c]pyrazole-4,4'-thiane]carbonitrile		BRD-K34394171	InChI=1S/C13H16N4O2S/c1-18-7-9-10-12(17-16-9)19-11(15)8(6-14)13(10)2-4-20-5-3-13/h2-5,7,15H2,1H3,(H,16,17)	6-amino-3-(methoxymethyl)-2',3',5',6'-tetrahydro-2H-spiro[pyrano[2,3-c]pyrazole-4,4'-thiopyran]-5-carbonitrile	COCC1=C2C(=NN1)OC(=C(C23CCSCC3)C#N)N	C13H16N4O2S	WNXWUQRVNFZHIJ-UHFFFAOYSA-N	292.358		chebi:18379	chebi:16385		lincs	LSM-28194;	;formula	C13H16N4O2S
chebi:83031				(2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoic acid		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C(O)=O	InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-	C20H28O2	GGLBNABMJBBTJP-KUBAVDMBSA-N	300.43510	(2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoic acid		chebi:26208	chebi:59202	chebi:15904		formula	C20H28O2
chebi:124891				N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	InChI=1S/C28H44N4O5/c1-20-16-32(21(2)19-33)28(35)15-23-14-24(29-27(34)8-9-31-10-12-36-13-11-31)6-7-25(23)37-26(20)18-30(3)17-22-4-5-22/h6-7,14,20-22,26,33H,4-5,8-13,15-19H2,1-3H3,(H,29,34)/t20-,21+,26+/m1/s1	IFEBRFLUWXZZQL-SWYRRKHMSA-N	C28H44N4O5	516.674				lincs	LSM-36333;	;formula	C28H44N4O5
chebi:102162				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide		VWRSVZSWDSMGOW-CBPXPLCBSA-N	C24H28FN3O5	457.496	InChI=1S/C24H28FN3O5/c25-18-3-1-2-16(10-18)12-27-23(30)11-20-4-5-21-22(33-20)15-32-14-19(29)13-28(21)24(31)17-6-8-26-9-7-17/h1-3,6-10,19-22,29H,4-5,11-15H2,(H,27,30)/t19-,20+,21+,22-/m0/s1	C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)C3=CC=NC=C3)O)O[C@H]1CC(=O)NCC4=CC(=CC=C4)F		chebi:26420	chebi:33859		lincs	LSM-13521;	;formula	C24H28FN3O5
chebi:132314				demethylzeylasteral		InChI=1S/C29H36O6/c1-25-6-7-26(2,24(34)35)14-21(25)29(5)11-9-27(3)17-12-19(32)23(33)16(15-30)22(17)18(31)13-20(27)28(29,4)10-8-25/h12-13,15,21,32-33H,6-11,14H2,1-5H3,(H,34,35)/t21-,25-,26-,27+,28-,29+/m1/s1	ZDZSFWLPCFRASW-CPISFEQASA-N	480.594	(2R,4aS,6aS,12bR,14aS,14bR)-9-formyl-10,11-dihydroxy-2,4a,6a,12b,14a-pentamethyl-8-oxo-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid	O=C1C=C2[C@@]3([C@]([C@]4([C@@](CC3)(CC[C@](C4)(C(=O)O)C)C)[H])(CC[C@]2(C=5C1=C(C(O)=C(O)C5)C([H])=O)C)C)C	C29H36O6		chebi:33855	chebi:3992	chebi:51689	chebi:35871		cas	107316-88-1;	;knapsack	C00030109;	;pmid	12600689	22874791	19383554	23807732	8658703	26208003	27259309;	;formula	C29H36O6;	;reaxys	6756771
chebi:95219				5-bromo-3-pyridinecarboxylic acid (10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-yl)methyl ester		YSEXMKHXIOCEJA-UHFFFAOYSA-N	C24H26BrN3O3	484.386	CN1CC(CC2(C1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CC(=CN=C5)Br	InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3				lincs	LSM-6518;	;formula	C24H26BrN3O3
chebi:97067				(5R,6R,9S)-5-methoxy-14-[(2-methoxy-1-oxoethyl)amino]-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		InChI=1S/C24H38N4O6/c1-15(2)25-24(31)28-11-16(3)21(33-7)12-27(5)23(30)19-9-8-18(26-22(29)14-32-6)10-20(19)34-13-17(28)4/h8-10,15-17,21H,11-14H2,1-7H3,(H,25,31)(H,26,29)/t16-,17+,21+/m1/s1	C24H38N4O6	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	478.583	AOOMHDUDPOWWMY-WWMYMODYSA-N		chebi:24995		lincs	LSM-8446;	;formula	C24H38N4O6
chebi:104788				4-[[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C32H47N3O6/c1-22-18-35(23(2)21-36)31(37)28-17-27(33(4)5)14-15-29(28)41-24(3)9-7-8-16-40-30(22)20-34(6)19-25-10-12-26(13-11-25)32(38)39/h10-15,17,22-24,30,36H,7-9,16,18-21H2,1-6H3,(H,38,39)/t22-,23-,24+,30+/m1/s1	JGZXBABAHUXSMS-UCTCLUAXSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O	569.733	C32H47N3O6		chebi:24995		lincs	LSM-16151;	;formula	C32H47N3O6
chebi:116229				7-chloro-N-(phenylmethyl)-4-quinolinamine		C16H13ClN2	268.741	IMBPMAAMRHSTEU-UHFFFAOYSA-N	C1=CC=C(C=C1)CNC2=C3C=CC(=CC3=NC=C2)Cl	InChI=1S/C16H13ClN2/c17-13-6-7-14-15(8-9-18-16(14)10-13)19-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,19)				lincs	LSM-27684;	;formula	C16H13ClN2
chebi:1294				(20R,22R)-20,22-dihydroxycholesterol		(22R)-cholest-5-ene-3beta,20,22-triol	20alpha,22beta-Dihydroxycholesterol	(20R,22R)-20,22-Dihydroxycholesterol	20alpha,22R-Dihydroxycholesterol	418.65234	C27H46O3	InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1	(22R)-20alpha,22-Dihydroxycholesterol	ISBSSBGEYIBVTO-TYKWNDPBSA-N	[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@@](C)(O)[C@H](O)CCC(C)C	20,22-Dihydroxycholesterol	(20R,22R)-20,22-dihydroxycholesterol		chebi:35348		beilstein	2339391;	;kegg	C05501;	;hmdb	HMDB06763;	;formula	C27H46O3;	;lipid_maps_instance	LMST01010200;	;cas	596-94-1;	;metacyc	20A-20B-DIHYDROXY-CHOLESTEROL;	;reaxys	2339391
chebi:128551				N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-3-phenyl-2-azetidinyl]methyl]cyclobutanecarboxamide		C1CC(C1)C(=O)NC[C@@H]2[C@H]([C@H](N2C(=O)CC3=CC=NC=C3)CO)C4=CC=CC=C4	SVJDTLZTQFBDFC-KCZVDYSFSA-N	InChI=1S/C23H27N3O3/c27-15-20-22(17-5-2-1-3-6-17)19(14-25-23(29)18-7-4-8-18)26(20)21(28)13-16-9-11-24-12-10-16/h1-3,5-6,9-12,18-20,22,27H,4,7-8,13-15H2,(H,25,29)/t19-,20-,22-/m1/s1	C23H27N3O3	393.480				lincs	LSM-40105;	;formula	C23H27N3O3
chebi:85908				2-methyl-L-tryptophan zwitterion		InChI=1S/C12H14N2O2/c1-7-9(6-10(13)12(15)16)8-4-2-3-5-11(8)14-7/h2-5,10,14H,6,13H2,1H3,(H,15,16)/t10-/m0/s1	218.25180	Cc1[nH]c2ccccc2c1C[C@H]([NH3+])C([O-])=O	2-methyl-L-tryptophan	BXJSOEWOQDVGJW-JTQLQIEISA-N	(2S)-2-azaniumyl-3-(2-methyl-1H-indol-3-yl)propanoate	C12H14N2O2	2-methyltryptophan zwitterion				pmid	23064318;	;formula	C12H14N2O2;	;metacyc	CPD-392
chebi:94100				4-chloro-N-[4-hydroxy-3-(8-quinolinylthio)-1-naphthalenyl]benzenesulfonamide		InChI=1S/C25H17ClN2O3S2/c26-17-10-12-18(13-11-17)33(30,31)28-21-15-23(25(29)20-8-2-1-7-19(20)21)32-22-9-3-5-16-6-4-14-27-24(16)22/h1-15,28-29H	493.000	C1=CC=C2C(=C1)C(=CC(=C2O)SC3=CC=CC4=C3N=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)Cl	IBNDEPGJQYIEJX-UHFFFAOYSA-N	C25H17ClN2O3S2				lincs	LSM-4706;	;formula	C25H17ClN2O3S2
chebi:68994		chebi:7929		parfumine		COc1cc2CCN(C)[C@@]3(Cc4ccc5OCOc5c4C3=O)c2cc1O	(7S)-7'-hydroxy-6'-methoxy-2'-methyl-3',4'-dihydro-2H,2'H-spiro[indeno[4,5-d][1,3]dioxole-7,1'-isoquinolin]-8(6H)-one	AHNUBWYOIHCGFN-FQEVSTJZSA-N	C20H19NO5	InChI=1S/C20H19NO5/c1-21-6-5-11-7-16(24-2)14(22)8-13(11)20(21)9-12-3-4-15-18(26-10-25-15)17(12)19(20)23/h3-4,7-8,22H,5-6,9-10H2,1-2H3/t20-/m0/s1	353.36860				kegg	C09599;	;formula	C20H19NO5;	;cas	28230-70-8;	;reaxys	4578623;	;knapsack	C00001900;	;pmid	25359679	22029392
chebi:34496				9(S)-HODE		C18H32O3	(10E,12Z)-(9S)-9-Hydroxyoctadeca-10,12-dienoic acid	CCCCC\\C=C/C=C/[C@@H](O)CCCCCCCC(O)=O	(9S)-Hydroxyoctadecadienoic acid	9(S)-HODE	NPDSHTNEKLQQIJ-UINYOVNOSA-N	296.44490	InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1	(9S)-Hydroxyoctadecadinoiec acid	(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid		chebi:72651		pdbechem	9HO;	;kegg	C14767;	;hmdb	HMDB04670;	;formula	C18H32O3;	;lipid_maps_instance	LMFA01050278;	;cas	73543-67-6;	;reaxys	1914445
chebi:61131				N-hydroxy-L-isoleucinate		(2S,3S)-2-(hydroxyamino)-3-methylpentanoate	C6H12NO3	N-hydroxy-L-isoleucinate	N-hydroxy-L-isoleucine	InChI=1S/C6H13NO3/c1-3-4(2)5(7-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1	YEGAKLYOVHUQIJ-WHFBIAKZSA-M	CC[C@H](C)[C@H](NO)C([O-])=O	146.16440	N-hydroxy-L-isoleucine anion	N-hydroxy-L-isoleucine(1-)		chebi:59258	chebi:35757		formula	C6H12NO3
chebi:110586				N-[(5R,6S,9R)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		BJYPLSOQEPUFOR-QLODZENZSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=C(C=CC(=C3)F)F	C26H33F2N3O4	489.556	InChI=1S/C26H33F2N3O4/c1-16-12-31(13-19-10-20(27)6-9-23(19)28)17(2)15-35-24-11-21(29-18(3)32)7-8-22(24)26(33)30(4)14-25(16)34-5/h6-11,16-17,25H,12-15H2,1-5H3,(H,29,32)/t16-,17+,25-/m0/s1		chebi:24995		lincs	LSM-22031;	;formula	C26H33F2N3O4
chebi:89593				PC(18:1(9Z)/P-16:0)		[2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	GPCho(34:1)	FQVFGIZCMMQDNV-NQQLFREJSA-N	GPCho(18:1/16:0)	PC(34:1)	GPCho(18:1w9/16:0)	Lecithin	Phosphatidylcholine(18:1n9/16:0)	Phosphatidylcholine(18:1/16:0)	PC(18:1n9/16:0)	PC(18:1/16:0)	GPCho(18:1n9/16:0)	744.078	1-Oleoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine	PC(18:1w9/16:0)	Phosphatidylcholine(18:1w9/16:0)	C(C(COC(CCCCCCC/C=C\\CCCCCCCC)=O)O/C=C\\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)48-39-41(40-50-51(45,46)49-38-36-43(3,4)5)47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,34,37,41H,6-19,21,23-33,35-36,38-40H2,1-5H3/b22-20-,37-34-	Phosphatidylcholine(34:1)	C42H82NO7P	PC aa C34:1		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08126;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H82NO7P;	;pmid	24023812
chebi:67926				2''-acetylastragalin		MWEQHAGXLGTSKL-OPCQMSRDSA-N	InChI=1S/C23H22O12/c1-9(25)32-22-19(31)17(29)15(8-24)34-23(22)35-21-18(30)16-13(28)6-12(27)7-14(16)33-20(21)10-2-4-11(26)5-3-10/h2-7,15,17,19,22-24,26-29,31H,8H2,1H3/t15-,17-,19+,22-,23+/m1/s1	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 2-O-acetyl-beta-D-glucopyranoside	C23H22O12	CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)cc1	490.41360		chebi:47622	chebi:22798		pmid	21466157;	;formula	C23H22O12;	;reaxys	21451710
chebi:73583				Leu-Lys		L-leucyl-L-lysine	LK	OTXBNHIUIHNGAO-UWVGGRQHSA-N	L-K	C12H25N3O3	259.34520	InChI=1S/C12H25N3O3/c1-8(2)7-9(14)11(16)15-10(12(17)18)5-3-4-6-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-/m0/s1	CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O	L-Leu-L-Lys		chebi:46761		hmdb	HMDB28934;	;reaxys	2417845;	;formula	C12H25N3O3
chebi:129748				(2R,3R)-6-[(3,5-difluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-1-carboxamide		SVXWXLSVIRAYID-LEWJYISDSA-N	InChI=1S/C23H27F2N3O2/c1-15(2)26-22(30)28-20(12-29)21(17-6-4-3-5-7-17)23(28)13-27(14-23)11-16-8-18(24)10-19(25)9-16/h3-10,15,20-21,29H,11-14H2,1-2H3,(H,26,30)/t20-,21+/m0/s1	CC(C)NC(=O)N1[C@H]([C@H](C12CN(C2)CC3=CC(=CC(=C3)F)F)C4=CC=CC=C4)CO	415.477	C23H27F2N3O2				lincs	LSM-41299;	;formula	C23H27F2N3O2
chebi:28118		chebi:25431		muramic acid		C9H17NO7	3-O-alpha-carboxyethyl-D-glucosamine	2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucose	Muraminsaeure	muramic acid	Mur	2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucose	2-amino-3-O-D-1-carboxyethyl-2-deoxy-D-glucose	251.23382		chebi:25432	chebi:25384		pmid	24441017;	;formula	C9H17NO7
chebi:75702				dU5		5'-d(*up*up*up*up*u)-3'	5'-dU5-3'	InChI=1S/C45H56N10O33P4/c56-16-26-22(12-37(80-26)52-7-2-32(59)47-42(52)64)85-90(70,71)77-18-28-24(14-39(82-28)54-9-4-34(61)49-44(54)66)87-92(74,75)79-20-30-25(15-40(84-30)55-10-5-35(62)50-45(55)67)88-91(72,73)78-19-29-23(13-38(83-29)53-8-3-33(60)48-43(53)65)86-89(68,69)76-17-27-21(57)11-36(81-27)51-6-1-31(58)46-41(51)63/h1-10,21-30,36-40,56-57H,11-20H2,(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,46,58,63)(H,47,59,64)(H,48,60,65)(H,49,61,66)(H,50,62,67)/t21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,36+,37+,38+,39+,40+/m0/s1	C45H56N10O33P4	1388.86840	d(Up)4dU	GIFVPRBALAADGI-JEJWACCESA-N	single-stranded dU5	dT5	d(Up)4U	5'-d(UUUUU)-3'	DNA dU5	OC[C@H]1O[C@H](C[C@@H]1OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O)n1ccc(=O)[nH]c1=O)n1ccc(=O)[nH]c1=O)n1ccc(=O)[nH]c1=O)n1ccc(=O)[nH]c1=O				pmid	8634294;	;formula	C45H56N10O33P4
chebi:92272				(6-chloro-1H-benzimidazol-2-yl)-(4-methyl-1-piperazinyl)methanone		C13H15ClN4O	278.738	InChI=1S/C13H15ClN4O/c1-17-4-6-18(7-5-17)13(19)12-15-10-3-2-9(14)8-11(10)16-12/h2-3,8H,4-7H2,1H3,(H,15,16)	CN1CCN(CC1)C(=O)C2=NC3=C(N2)C=C(C=C3)Cl	MOIWSUQWIOVGRH-UHFFFAOYSA-N				lincs	LSM-2328;	;formula	C13H15ClN4O
chebi:59350				2-hydroxychromene-2-carboxylate		OC1(Oc2ccccc2C=C1)C([O-])=O	InChI=1S/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)/p-1	191.16020	C10H7O4	2-hydroxy-2H-chromene-2-carboxylate	LGYIZQLNYONEFJ-UHFFFAOYSA-M	2-hydroxychromene-2-carboxylate		chebi:38674		formula	C10H7O4
chebi:48834				7alpha,12alpha,26-trihydroxy-5beta-cholestan-3-one		InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-18,20-25,28,30-31H,5-15H2,1-4H3/t16?,17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1	7,12,26-Tohco	[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)CO)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2	5beta-cholestan-7alpha,12alpha,26-triol-3-one	UCVRZTRGVBWBPR-SSGCBCEYSA-N	C27H46O4	434.65174	7alpha,12alpha,26-trihydroxy-5beta-cholestan-3-one		chebi:47788		cas	78094-12-9;	;beilstein	5624655;	;formula	C27H46O4;	;lipid_maps_instance	LMST04030100
chebi:111162				7-chloro-3-methyl-3,4-dihydro-2H-1$l^\{6\},2,4-benzothiadiazine 1,1-dioxide		CC1NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1	InChI=1S/C8H9ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-5,10-11H,1H3	C8H9ClN2O2S	VZRNTCHTJRLTMU-UHFFFAOYSA-N	232.689				lincs	LSM-22605;	;formula	C8H9ClN2O2S
chebi:18267		chebi:20269	chebi:1239	chebi:11871	chebi:11923		5-oxo-4,5-dihydro-2-furylacetic acid		(5-oxo-4,5-dihydrofuran-2-yl)acetic acid	4,5-Dihydro-5-oxofuran-2-acetate	InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)	ZPEHSARSWGDCEX-UHFFFAOYSA-N	5-oxo-4,5-dihydrofuran-2-acetate	3-Oxoadipate enol-lactone	C6H6O4	OC(=O)CC1=CCC(=O)O1	5-Oxo-4,5-dihydrofuran-2-acetate	3-oxoadipate enol-lactone	2-Oxo-2,3-dihydrofuran-5-acetate	142.10944		chebi:23730		kegg	C03586;	;formula	C6H6O4;	;reaxys	120576;	;metacyc	3-OXOADIPATE-ENOL-LACTONE;	;knapsack	C00007489;	;pmid	7684040	9495744
chebi:30504				hydridoberyllium		beryllium hydride	[BeH]	hydridoberyllium	[Be][H]	10.02012	BeH	beryllium monohydride	AYBCUKQQDUJLQN-UHFFFAOYSA-N	InChI=1S/Be.H				cas	13597-97-2;	;gmelin	141164;	;formula	BeH
chebi:58515				ectoine zwitterion		WQXNXVUDBPYKBA-YFKPBYRVSA-N	CC1=[NH+][C@@H](CCN1)C([O-])=O	C6H10N2O2	142.15580	(6S)-2-methyl-3,4,5,6-tetrahydropyrimidin-1-ium-6-carboxylate	InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1	ectoine				metacyc	ECTOINE;	;formula	C6H10N2O2
chebi:31689				Iguratimod		C17H14N2O6S	Iguratimod				cas	123663-49-0;	;kegg	D01146;	;formula	C17H14N2O6S
chebi:73356				DPDPE		MCMMCRYPQBNCPH-WMIMKTLMSA-N	c[D-Pen(2,5)]-enkephalin	(D-Pen2,D-Pen5)-Enkephalin	2,5-Pen-enkephalin	L-tyrosyl-3-mercapto-D-valylglycyl-L-phenylalanyl-3-mercapto-D-valine, cyclic (2-5)-disulfide	C30H39N5O7S2	[D-Pen(2)-D-Pen(5)]-enkephaline	645.79000	H-Tyr-cyclo-(D-Pen-Gly-Phe-D-Pen)-OH	H-Tyr-c(D-Pen-Gly-Phe-D-Pen)-OH	(4S,7S,13S)-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-13-(L-tyrosylamino)-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid	D-penicillamine-(2,5)-enkephalin	cyclo-[D-Pen(2,5)]-enkephalin	CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O	InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21-,23-,24-/m0/s1		chebi:24533		cas	88373-73-3;	;kegg	C20164;	;pmid	23203254	23597562	23564013	22995282;	;formula	C30H39N5O7S2;	;reaxys	3586429
chebi:84368				cladoniamide C		(5aR,8aS)-5a,8a-dihydroxy-14-methoxy-7-methyl-8a,13-dihydrobenzo[2,3]pyrrolo[3',4':5,6]indolizino[8,7-b]indole-6,8(5aH,7H)-dione	C22H17N3O5	403.38750	COc1c2-c3[nH]c4ccccc4c3[C@@]3(O)C(=O)N(C)C(=O)[C@@]3(O)n2c2ccccc12	InChI=1S/C22H17N3O5/c1-24-19(26)21(28)15-11-7-3-5-9-13(11)23-16(15)17-18(30-2)12-8-4-6-10-14(12)25(17)22(21,29)20(24)27/h3-10,23,28-29H,1-2H3/t21-,22+/m1/s1	TVJHJRXOIAMNSY-YADHBBJMSA-N		chebi:35356	chebi:83956	chebi:26878		pmid	18646774	21876764;	;formula	C22H17N3O5;	;reaxys	19021251
chebi:113789				4-[[[(2R,3R)-10-[[cyclopropyl(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C28H35N3O6	JIVQHRCMRGEILI-GGUMNFRJSA-N	InChI=1S/C28H35N3O6/c1-17-13-31(18(2)16-32)27(34)22-5-4-6-23(29-26(33)20-11-12-20)25(22)37-24(17)15-30(3)14-19-7-9-21(10-8-19)28(35)36/h4-10,17-18,20,24,32H,11-16H2,1-3H3,(H,29,33)(H,35,36)/t17-,18-,24+/m1/s1	509.595	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO		chebi:22723		lincs	LSM-25221;	;formula	C28H35N3O6
chebi:107945				N-[(2-methoxyphenyl)methyl]-4-(1-piperidinyl)aniline		RVXBQNAIAHECGJ-UHFFFAOYSA-N	296.407	C19H24N2O	InChI=1S/C19H24N2O/c1-22-19-8-4-3-7-16(19)15-20-17-9-11-18(12-10-17)21-13-5-2-6-14-21/h3-4,7-12,20H,2,5-6,13-15H2,1H3	COC1=CC=CC=C1CNC2=CC=C(C=C2)N3CCCCC3				lincs	LSM-19322;	;formula	C19H24N2O
chebi:62538				alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp		2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	InChI=1S/C34H58N2O25/c1-8-17(43)23(49)24(50)33(53-8)61-29-28(60-31-15(35-9(2)41)21(47)18(44)11(4-37)55-31)20(46)13(6-39)56-34(29)58-26-14(7-40)57-32(16(22(26)48)36-10(3)42)59-27-19(45)12(5-38)54-30(52)25(27)51/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21+,22+,23+,24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,34-/m0/s1	Fucalpha1->2(GalNAcalpha1->3)Galbeta1->4GlcNAcbeta1->3D-Galbeta	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	C34H58N2O25	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galctose	alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal	YEYPXZQMQINOQF-NPQGYORFSA-N	894.82270				pmid	2446741;	;formula	C34H58N2O25
chebi:52118				HCK-123 dye		LysoTracker Yellow HCK-123	InChI=1S/C16H24N6O4/c1-21(2)11-10-18-14(23)6-4-3-5-9-17-12-7-8-13(22(24)25)16-15(12)19-26-20-16/h7-8,17H,3-6,9-11H2,1-2H3,(H,18,23)	WIOHDRVBBRICQL-UHFFFAOYSA-N	364.39960	N-[2-(dimethylamino)ethyl]-6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanamide	CN(C)CCNC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12	C16H24N6O4				formula	C16H24N6O4
chebi:37088				anthrol		anthrol	anthracenol	C14H10O				cas	71036-28-7;	;formula	C14H10O
chebi:66510				sinularolide E		[H][C@]12C[C@]3([H])C(=C)C(=O)O[C@@]3([H])[C@H](O)\\C(C)=C\\CC\\C(C)=C\\CC[C@@]1(C)O2	C20H28O4	InChI=1S/C20H28O4/c1-12-7-5-9-13(2)17(21)18-15(14(3)19(22)23-18)11-16-20(4,24-16)10-6-8-12/h8-9,15-18,21H,3,5-7,10-11H2,1-2,4H3/b12-8+,13-9+/t15-,16+,17-,18-,20-/m1/s1	HVJGVUTXXJGUKC-BGRHJSJQSA-N	(1aR,4E,8E,10R,10aR,13aR,14aS)-10-hydroxy-1a,5,9-trimethyl-13-methylidene-2,3,6,7,10,10a,13,13a,14,14a-decahydrooxireno[4,5]cyclotetradeca[1,2-b]furan-12(1aH)-one	332.43390		chebi:37581	chebi:35681	chebi:32955		pmid	15921403;	;formula	C20H28O4
chebi:26916				tetrahydronicotinamide adenine dinucleotide		tetrahydronicotinamide adenine dinucleotides		chebi:13389		formula	
chebi:82356				N-Nitrosodi-n-butylamine		CCCCN(CCCC)N=O	158.24130	InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3	N,N-Dibutylnitrosoamine	C8H18N2O	YGJHZCLPZAZIHH-UHFFFAOYSA-N				cas	924-16-3;	;kegg	C19277;	;formula	C8H18N2O
chebi:83331				(S)-orciprenaline		InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m1/s1	C11H17NO3	211.25760	LMOINURANNBYCM-LLVKDONJSA-N	5-[(1S)-1-hydroxy-2-(isopropylamino)ethyl]benzene-1,3-diol	CC(C)NC[C@@H](O)c1cc(O)cc(O)c1		chebi:83329		formula	C11H17NO3
chebi:38400				benzimidazolecarbaldehyde		benzimidazolecarbaldehydes		chebi:49104		formula	
chebi:27632		chebi:22186	chebi:2403	chebi:40490		acetophenone		C8H8O	1-phenylethanone	benzoyl methide	Acetophenone	KWOLFJPFCHCOCG-UHFFFAOYSA-N	CC(=O)c1ccccc1	InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3	1-phenylethan-1-one	Phenyl methyl ketone	acetophenone	1-Phenylethanone	120.14852	Acetylbenzene	Methyl phenyl ketone		chebi:22187		wikipedia	Acetophenone;	;um-bbd_compid	c0117;	;kegg	C07113;	;hmdb	HMDB33910;	;formula	C8H8O;	;cas	98-86-2;	;drugbank	DB04619;	;pmid	10397882	24634568;	;knapsack	C00002685
chebi:43522				ethyl 4-\{4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]butoxy\}benzoate		C23H31N3O3	397.51066	[H]c1c([H])c(c([H])c([H])c1OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])N(c2nnc(c([H])c2[H])C([H])([H])[H])C([H])([H])C1([H])[H])C(=O)OC([H])([H])C([H])([H])[H]	ethyl 4-{4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]butoxy}benzoate	AQILFLLHLFBLLG-UHFFFAOYSA-N	InChI=1S/C23H31N3O3/c1-3-28-23(27)20-8-10-21(11-9-20)29-17-5-4-6-19-13-15-26(16-14-19)22-12-7-18(2)24-25-22/h7-12,19H,3-6,13-17H2,1-2H3	(METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETATE		chebi:36054		pdbechem	J80;	;formula	C23H31N3O3
chebi:111452				1-[2-[(2-methylphenyl)methylthio]ethyl]-3-phenylthiourea		316.487	CC1=CC=CC=C1CSCCNC(=S)NC2=CC=CC=C2	C17H20N2S2	InChI=1S/C17H20N2S2/c1-14-7-5-6-8-15(14)13-21-12-11-18-17(20)19-16-9-3-2-4-10-16/h2-10H,11-13H2,1H3,(H2,18,19,20)	RZHPANYKRJPBKP-UHFFFAOYSA-N				lincs	LSM-22908;	;formula	C17H20N2S2
chebi:50100				3-(ethoxycarbonyl)psoralen		Ethyl 3-psoralencarboxylate	InChI=1S/C14H10O5/c1-2-17-13(15)10-6-9-5-8-3-4-18-11(8)7-12(9)19-14(10)16/h3-7H,2H2,1H3	CCOC(=O)c1cc2cc3ccoc3cc2oc1=O	3-Carbethoxypsoralen	ethyl 7-oxo-7H-furo[3,2-g]chromene-6-carboxylate	3-Ethoxycarbonylpsoralen	CFQAMEDTKHNQTP-UHFFFAOYSA-N	C14H10O5	3-CPs	258.22620		chebi:23990		cas	20073-24-9;	;beilstein	278285;	;kegg	C19357;	;formula	C14H10O5
chebi:118792				2-[(2R,3S,6R)-3-(ethylsulfonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-fluorophenyl)methyl]acetamide		InChI=1S/C17H23FN2O5S/c1-2-26(23,24)20-15-8-7-14(25-16(15)11-21)9-17(22)19-10-12-3-5-13(18)6-4-12/h3-8,14-16,20-21H,2,9-11H2,1H3,(H,19,22)/t14-,15-,16-/m0/s1	UJYSKGJHSGHRSS-JYJNAYRXSA-N	CCS(=O)(=O)N[C@H]1C=C[C@H](O[C@H]1CO)CC(=O)NCC2=CC=C(C=C2)F	386.440	C17H23FN2O5S				lincs	LSM-30241;	;formula	C17H23FN2O5S
chebi:102490				2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide		CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	BRDKARYWUSDFKE-LJJPEMRYSA-N	InChI=1S/C31H35N3O5/c1-34(2)18-30(37)33-23-12-13-27-25(14-23)26-15-24(38-28(19-35)31(26)39-27)16-29(36)32-17-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-14,24,26,28,31,35H,15-19H2,1-2H3,(H,32,36)(H,33,37)/t24-,26+,28+,31-/m1/s1	529.628	C31H35N3O5				lincs	LSM-13839;	;formula	C31H35N3O5
chebi:96894				N-(2-aminophenyl)-4-[[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl-methylamino]methyl]benzamide		UVZKFWVLTKDOOG-DQCZWYHMSA-N	InChI=1S/C30H41N7O4/c1-21-15-37(22(2)19-38)29(39)9-6-14-36-17-25(33-34-36)20-41-28(21)18-35(3)16-23-10-12-24(13-11-23)30(40)32-27-8-5-4-7-26(27)31/h4-5,7-8,10-13,17,21-22,28,38H,6,9,14-16,18-20,31H2,1-3H3,(H,32,40)/t21-,22-,28-/m1/s1	C30H41N7O4	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)N=N2)[C@H](C)CO	563.692		chebi:22702		lincs	LSM-8273;	;formula	C30H41N7O4
chebi:48635		chebi:48534	chebi:5189		fumagillin		NGGMYCMLYOUNGM-CSDLUJIJSA-N	Fugillin	C26H34O7	Fumagillin	[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@H](OC)[C@@H](CC[C@]13CO3)OC(/C=C/C=C/C=C/C=C/C(=O)O)=O	fumagilline	fumagilina	2,4,6,8-decatetraenedioic acid, 4-(1,2-epoxy-1,5-dimethyl-4-hexenyl)-5-methoxy-1-oxaspiro(2,5)oct-6-yl ester	Fumidil	(2E,4E,6E,8E)-10-({(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-yl}oxy)-10-oxodeca-2,4,6,8-tetraenoic acid	458.545	InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1	fumagillinum		chebi:33308	chebi:36244	chebi:133131		wikipedia	Fumagillin;	;cas	23110-15-8;	;drugbank	DB02640;	;kegg	C09668;	;formula	C26H34O7	458.545;	;lipid_maps_instance	LMPR0103060003;	;beilstein	5360220;	;patent	US2803586	US2652356;	;pmid	23121865	14809278	15723631	23505365	23488861	14514693;	;knapsack	C00003133;	;reaxys	5360220
chebi:103594				N-[(3R,9R,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		InChI=1S/C36H45N3O6/c1-25-22-39(26(2)24-40)36(43)31-21-30(37-34(41)28-14-7-5-8-15-28)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-38(4)35(42)29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,40H,11-13,20,22-24H2,1-4H3,(H,37,41)/t25-,26-,27-,33+/m1/s1	C36H45N3O6	ZQNJSJYLLBSSCW-CDNUTCOBSA-N	615.760	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4		chebi:24995		lincs	LSM-14938;	;formula	C36H45N3O6
chebi:62717				Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0)		KQAGNTYMDLIIEG-SOZYTLDBSA-N	C62H121NO25P2	InChI=1S/C62H121NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(65)61(78)63-42(43(64)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)40-83-89(79,80)88-60-56(76)52(72)51(71)55(75)59(60)86-62-57(77)47(67)46(66)45(85-62)41-84-90(81,82)87-58-53(73)49(69)48(68)50(70)54(58)74/h42-60,62,64-77H,3-41H2,1-2H3,(H,63,78)(H,79,80)(H,81,82)/t42-,43+,44?,45+,46+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58-,59+,60+,62?/m0/s1	mannose-(inositol-P)2-ceramide-B'	1342.56340	1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadecyl hydrogen phosphate]	M(IP)2C-B'	M(IP)2C-2'	(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate	CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC		chebi:62682		formula	C62H121NO25P2
chebi:93792				8-(2-hydroxy-3-methoxy-3-methylbutyl)-7-methoxy-1-benzopyran-2-one		VRCXJKSBSNVDFC-UHFFFAOYSA-N	292.328	InChI=1S/C16H20O5/c1-16(2,20-4)13(17)9-11-12(19-3)7-5-10-6-8-14(18)21-15(10)11/h5-8,13,17H,9H2,1-4H3	CC(C)(C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)O)OC	C16H20O5				lincs	LSM-4309;	;formula	C16H20O5
chebi:104039				4-(2,5-dimethyl-1-propyl-3-pyrrolyl)-2-thiazolamine		235.350	InChI=1S/C12H17N3S/c1-4-5-15-8(2)6-10(9(15)3)11-7-16-12(13)14-11/h6-7H,4-5H2,1-3H3,(H2,13,14)	C12H17N3S	ANNYAOZIWXFBSS-UHFFFAOYSA-N	CCCN1C(=CC(=C1C)C2=CSC(=N2)N)C				lincs	LSM-15397;	;formula	C12H17N3S
chebi:128979				3-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-[1-oxo-2-(3-pyridinyl)ethyl]-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile		C29H30N4O2	466.575	C1CCN2[C@@H](CN(C1)C(=O)CC3=CN=CC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	UKOKPPMQFUSFQI-HPUNYJORSA-N	InChI=1S/C29H30N4O2/c30-17-21-5-3-7-25(15-21)23-8-10-24(11-9-23)29-26-19-32(13-1-2-14-33(26)27(29)20-34)28(35)16-22-6-4-12-31-18-22/h3-12,15,18,26-27,29,34H,1-2,13-14,16,19-20H2/t26-,27-,29+/m0/s1		chebi:18379		lincs	LSM-40531;	;formula	C29H30N4O2
chebi:76612				ibrutinib		ibrutinib	440.49710	C25H24N6O2	PCI32765	ibrutinibum	PCI-32765	PCI 32765	1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one	IMBRUVICA	InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	XYFPWWZEPKGCCK-GOSISDBHSA-N	Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C		chebi:35618	chebi:22216		wikipedia	Ibrutinib;	;kegg	D10223;	;formula	C25H24N6O2;	;cas	936563-96-1;	;patent	US2012053189	US2008076921	US2013079327	US20130178483	US2013178483;	;pmid	23045577	24311722	23940282	23915749	22180443	24270740	24111579	23672610	24083545	22975686	23619564	23962569	24156429	23425038	23296407	23656200	23360303	23886836	23782158	23958373	24307721	23717217;	;reaxys	13102252
chebi:52385				zymosteryl palmitoleate		5alpha-cholesta-8,24-dien-3beta-yl (9Z)-hexadec-9-enoate	621.03060	RKBOCYGCMVZAEZ-MMBTXPDKSA-N	InChI=1S/C43H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,21,34-36,38-39H,7-11,14-20,22-32H2,1-6H3/b13-12-/t34-,35+,36+,38-,39+,42+,43-/m1/s1	C43H72O2	[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\\C=C/CCCCCC		chebi:52322		formula	C43H72O2
chebi:86969				loperamide(1+)		RDOIQAHITMMDAJ-UHFFFAOYSA-O	478.04500	CN(C)C(=O)C(CC[NH+]1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1	4-(4-chlorophenyl)-1-[4-(dimethylamino)-4-oxo-3,3-diphenylbutyl]-4-hydroxypiperidin-1-ium	C29H34ClN2O2	loperamide cation	InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3/p+1				formula	C29H34ClN2O2
chebi:76136				firocoxib		CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(cc1)S(C)(=O)=O	3-(Cyclopropylmethoxy)-4-(4-methylsulfonylphenyl)-5,5-dimethylfuranone	FULAPETWGIGNMT-UHFFFAOYSA-N	336.40300	firocoxibum	Equioxx	firocoxib	InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3	3-(cyclopropylmethoxy)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]furan-2(5H)-one	C17H20O5S		chebi:50523	chebi:47985		wikipedia	Firocoxib;	;kegg	D03712	C18363;	;formula	C17H20O5S;	;cas	189954-96-9;	;patent	US2011118243	WO2007041499	WO2011104161;	;pmid	19645580	20169752	23822079	21395612	22204284	23662599	23205923	23782347	24076125	19175721	22533398	22167083	20807147	22673062	22448531	21642297	22233122	21492391	24128166	21781166	21185237;	;reaxys	8335837
chebi:22043				S-farnesyl-L-cysteine		S-farnesyl-L-cysteines		chebi:13796	chebi:83822		formula	
chebi:81598				8-epi-Cedrol		InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11?,12-,14+,15+/m1/s1	C[C@@H]1CCC2C(C)(C)[C@H]3C[C@@]12CC[C@]3(C)O	SVURIXNDRWRAFU-SUWDNJBVSA-N	C15H26O	222.36630				kegg	C18245;	;formula	C15H26O
chebi:39251				anteisopentadecanoic acid		aC15:0	a15:0	XKLJLHAPJBUBNL-UHFFFAOYSA-N	sarcinic acid	12-Methyltetradecansaeure	C15H30O2	12-MTA	aseanostatin P5	242.39750	15:0ai	InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)	15:0 anteiso	anteiso-C15:0	C15:0ai	CCC(C)CCCCCCCCCCC(O)=O	12-methyl-tetradecanoic acid	anteiso-15:0	12-methyltetradecanoic acid	12-Methyl-tetradecansaeure	anteiso-C15		chebi:15904	chebi:39417		beilstein	1723971;	;kegg	C16665;	;formula	C15H30O2;	;lipid_maps_instance	LMFA01020008;	;cas	5502-94-3;	;pmid	17295090	15750056;	;reaxys	1723971
chebi:28055		chebi:2657	chebi:22518		Aminoparathion		InChI=1S/C10H16NO3PS/c1-3-12-15(16,13-4-2)14-10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3	Aminoparathion	XIZOTXGJXSTQDI-UHFFFAOYSA-N	261.279	C10H16NO3PS	P(=S)(OCC)(OCC)OC1=CC=C(C=C1)N	aminoparathion				cas	3735-01-1;	;um-bbd_compid	c0089;	;kegg	C06605;	;formula	C10H16NO3PS
chebi:107347				N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-4-isoxazolecarboxamide		429.922	CC1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3=C(ON=C3C4=CC=CC=C4Cl)C	InChI=1S/C21H20ClN3O3S/c1-10-7-8-13-15(9-10)29-21(17(13)19(23)26)24-20(27)16-11(2)28-25-18(16)12-5-3-4-6-14(12)22/h3-6,10H,7-9H2,1-2H3,(H2,23,26)(H,24,27)	PSHNNPOXZYOMBJ-UHFFFAOYSA-N	C21H20ClN3O3S				lincs	LSM-18701;	;formula	C21H20ClN3O3S
chebi:61413				oxa fatty acid anion		oxa FA anion	ether fatty acid anion	ether fatty acid anions	oxa FA anions	oxa fatty acid anions		chebi:28868		
chebi:69028				Talathermophilin C		C23H27N3O3	InChI=1S/C23H27N3O3/c1-6-22(2,3)20-15(11-16-21(28)24-12-18(27)25-16)13-7-8-17-14(19(13)26-20)9-10-23(4,5)29-17/h6-10,16,26H,1,11-12H2,2-5H3,(H,24,28)(H,25,27)/t16-/m0/s1	UAKYLMMIOJWJCB-INIZCTEOSA-N	(S)-3-((1,7-dihydro-7,7-dimethyl-2-(2-methylbut-3-en-2-yl)pyrano-[2,3-g]indol-3-yl)methyl)piperazine-2,5-dione	393.47880	CC1(C)Oc2ccc3c(C[C@@H]4NC(=O)CNC4=O)c([nH]c3c2C=C1)C(C)(C)C=C				pmid	21967034;	;formula	C23H27N3O3
chebi:82575				alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol		O\\N=N\\CCCC(O)c1cccnc1	QCCXEQGBFPINIY-UHFFFAOYSA-N	195.21840	C9H13N3O2	InChI=1S/C9H13N3O2/c13-9(4-2-6-11-12-14)8-3-1-5-10-7-8/h1,3,5,7,9,13H,2,4,6H2,(H,11,14)				kegg	C19581;	;formula	C9H13N3O2
chebi:70435				Platyconic acid A		1239.30710	C57H90O29	[H][C@]1(OC[C@@H](O)[C@H](O[C@]2([H])OC[C@](O)(CO)[C@H]2O)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](CO)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@@H]1O	MMBAMPXMNQQFQO-JQIGHYGPSA-N	InChI=1S/C57H90O29/c1-22-39(82-44-38(71)40(27(63)18-77-44)83-48-42(72)55(76,19-59)21-79-48)35(68)37(70)45(80-22)84-41-32(65)26(62)17-78-47(41)86-50(75)56-12-11-51(2,3)13-24(56)23-7-8-29-52(4)14-25(61)43(85-46-36(69)34(67)33(66)28(16-58)81-46)57(20-60,49(73)74)30(52)9-10-53(29,5)54(23,6)15-31(56)64/h7,22,24-48,58-72,76H,8-21H2,1-6H3,(H,73,74)/t22-,24-,25-,26-,27+,28+,29+,30+,31+,32-,33+,34-,35-,36+,37+,38+,39-,40-,41+,42-,43-,44-,45-,46-,47-,48-,52+,53+,54+,55+,56+,57+/m0/s1				pmid	20939516;	;formula	C57H90O29
chebi:124527				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		InChI=1S/C34H41N3O4/c1-23-19-37(24(2)22-38)33(39)18-29-17-30(35-34(40)28-13-14-28)15-16-31(29)41-32(23)21-36(3)20-25-9-11-27(12-10-25)26-7-5-4-6-8-26/h4-12,15-17,23-24,28,32,38H,13-14,18-22H2,1-3H3,(H,35,40)/t23-,24-,32+/m0/s1	C34H41N3O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO	555.708	VPBPSAFWKPFOOJ-TXAHVWHTSA-N				lincs	LSM-35969;	;formula	C34H41N3O4
chebi:5350				Giganin		C35H62O6	InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-11-12-13-20-25-33(38)34(39)26-21-15-14-17-22-31(36)23-18-16-19-24-32(37)28-30-27-29(2)41-35(30)40/h14-15,27,29,31-34,36-39H,3-13,16-26,28H2,1-2H3/b15-14-/t29-,31-,32+,33+,34+/m0/s1	CCCCCCCCCCCCCC[C@@H](O)[C@H](O)CC\\C=C/CC[C@H](O)CCCCC[C@@H](O)CC1=C[C@H](C)OC1=O	Giganin	QPTTZJGEMWSFBF-PWGGRABESA-N	580.880				cas	151484-76-3;	;kegg	C08488;	;knapsack	C00001311;	;formula	C35H62O6
chebi:77486				C35-phosphodolichol		VQBIXOYUJCMBFR-PYDNPKKHSA-N	C35 dolichyl phosphate	InChI=1S/C35H61O4P/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-39-40(36,37)38/h15,17,19,21,23,25,35H,9-14,16,18,20,22,24,26-28H2,1-8H3,(H2,36,37,38)/b30-17+,31-19+,32-21-,33-23-,34-25-	576.83020	C35 phosphodolichol	(6Z,10Z,14Z,18E,22E,26Z)-3,7,11,15,19,23-heptamethyloctacosa-6,10,14,18,22,26-hexaen-1-yl dihydrogen phosphate	C35H61O4P	CC(CCOP(O)(O)=O)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C		chebi:16214		pmid	23530121;	;formula	C35H61O4P
chebi:8602				pseudobaptigenin		3-(1,3-benzodioxol-5-yl)-7-hydroxy-4H-chromen-4-one	282.24760	7-hydroxy-3',4'-(methylenedioxy)isoflavone	C16H10O5	pseudobaptisin aglycone	psi-baptigenin	3-(1,3-benzodioxol-5-yl)-7-hydroxy-4H-1-benzopyran-4-one	KNJNBKINYHZUGC-UHFFFAOYSA-N	Oc1ccc2c(c1)occ(-c1ccc3OCOc3c1)c2=O	InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2		chebi:55465		wikipedia	Pseudobaptigenin;	;kegg	C10522;	;cba	290566;	;formula	C16H10O5;	;lipid_maps_instance	LMPK12050053;	;cas	90-29-9;	;patent	WO9949862;	;metacyc	CPD-3628;	;knapsack	C00002565;	;pmid	15283457	16413562	23265844;	;hmdb	HMDB36616;	;reaxys	290453
chebi:106601				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C28H37N3O4/c1-19-15-31(16-21-8-6-5-7-9-21)20(2)18-35-25-13-12-23(29-27(32)22-10-11-22)14-24(25)28(33)30(3)17-26(19)34-4/h5-9,12-14,19-20,22,26H,10-11,15-18H2,1-4H3,(H,29,32)/t19-,20-,26-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=C4	479.612	FNWJNXZWDLFJNZ-DYLHXGEVSA-N	C28H37N3O4		chebi:24995		lincs	LSM-17959;	;formula	C28H37N3O4
chebi:8281				Podophyllotoxone		Podophyllotoxone	C22H20O8	InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18+,19-/m0/s1	412.390	COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@H](COC2=O)C(=O)c2cc3OCOc3cc12	ISCQYPPCSYRZOT-BKTGTZMESA-N		chebi:25000		cas	477-49-6;	;kegg	C10875;	;knapsack	C00002620;	;formula	C22H20O8
chebi:53738				d5-PMMA macromolecule		(C5H8O2)n	poly[1-(methoxycarbonyl)-1-((2)H3)methyl((2)H2)ethane-1,2-diyl]	d5-PMMA	poly[methyl 2-((2)H3)methyl((2)H2)prop-2-enoate]				formula	(C5H8O2)n
chebi:81327				Gambiriin A3		580.53610	O[C@@H](Cc1c(O)cc(O)cc1O)[C@H](c1ccc(O)c(O)c1)c1c(O)cc2O[C@@H]([C@@H](O)Cc2c1O)c1ccc(O)c(O)c1	C30H28O12	MIFNNWIZHGVHPR-BKVCSMAQSA-N	InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-23(38)27(12-1-3-17(32)21(36)5-12)28-24(39)11-26-16(29(28)41)10-25(40)30(42-26)13-2-4-18(33)22(37)6-13/h1-8,11,23,25,27,30-41H,9-10H2/t23-,25-,27-,30+/m0/s1				kegg	C17774;	;formula	C30H28O12
chebi:70309				Camphoratin J		C30H44O4	methyl 3,11-dioxo-4alpha-methyl-14beta-ergosta-8,24(28)-dien-26-oate	InChI=1S/C30H44O4/c1-17(19(3)28(33)34-7)8-9-18(2)22-12-13-24-21-10-11-23-20(4)25(31)14-15-29(23,5)27(21)26(32)16-30(22,24)6/h18-20,22-24H,1,8-16H2,2-7H3/t18-,19?,20+,22-,23+,24-,29+,30-/m1/s1	[H][C@@]1(CC[C@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C(=O)OC	JVQOVXPSHOWVQH-SZXXUZGLSA-N	468.66800				pmid	21028898;	;formula	C30H44O4
chebi:65488				BF 4		C30H32O6	InChI=1S/C30H32O6/c1-14(2)20-22-25(36-26-16(4)29(34-7)30(5,6)28(33)23(20)26)15(3)24(32)21-18(31)13-19(35-27(21)22)17-11-9-8-10-12-17/h8-12,14,19-20,32H,13H2,1-7H3/t19-,20-/m0/s1	Baeckea frutescens 4	COC1=C(C)C2=C([C@@H](C(C)C)c3c(O2)c(C)c(O)c2C(=O)C[C@H](Oc32)c2ccccc2)C(=O)C1(C)C	(2S,12S)-5-hydroxy-9-methoxy-6,8,10,10-tetramethyl-2-phenyl-12-(propan-2-yl)-2,3,10,12-tetrahydro-4H,11H-pyrano[2,3-a]xanthene-4,11-dione	488.57150	NJQFCQXFOHVYQJ-PMACEKPBSA-N		chebi:25698		reaxys	8296111;	;formula	C30H32O6
chebi:117921				N-[3-(dimethylamino)propyl]-2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]acetamide		CC(C)NC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CC(=O)NCCCN(C)C	InChI=1S/C17H34N4O4/c1-12(2)19-17(24)20-14-7-6-13(25-15(14)11-22)10-16(23)18-8-5-9-21(3)4/h12-15,22H,5-11H2,1-4H3,(H,18,23)(H2,19,20,24)/t13-,14-,15-/m0/s1	VFOAUUBLSWMNNG-KKUMJFAQSA-N	358.477	C17H34N4O4				lincs	LSM-29370;	;formula	C17H34N4O4
chebi:83738				3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoyl-CoA(4-)		5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA	AKNIQSRWPADUMX-ODLRQIBISA-J	985.78500	C34H50N7O19P3S	InChI=1S/C34H54N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-21,26-28,32,42,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-4/t18-,19-,20+,21+,26+,27+,28-,32+,34-/m0/s1	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CC[C@H]1O		chebi:58342		metacyc	CPD-13755;	;formula	C34H50N7O19P3S;	;pmid	23146019
chebi:116561				6-(2-phenylethyl)-3-(phenylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole		VOOQGWNIYDJKLT-UHFFFAOYSA-N	320.413	InChI=1S/C18H16N4S/c1-3-7-14(8-4-1)11-12-17-21-22-16(19-20-18(22)23-17)13-15-9-5-2-6-10-15/h1-10H,11-13H2	C1=CC=C(C=C1)CCC2=NN3C(=NN=C3S2)CC4=CC=CC=C4	C18H16N4S				lincs	LSM-28016;	;formula	C18H16N4S
chebi:76911				1-O-(alpha-lactosyl)-N-hexacosanoylphytosphingosine		1-O-[beta-D-galactosyl-(1->4)-alpha-D-glucosyl]-N-hexacosanoylphytosphingosine	N-[(2S,3S,4R)-1-[beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranosyloxy]-3,4-dihydroxyoctadecan-2-yl]hexacosanamide	AMUNRMBXLQCRDG-RBDYWUHISA-N	1020.46300	Lacalpha-Cer(t18:0/26:0)	1-O-[beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranosyl]-N-hexacosanoylphytosphingosine	C56H109NO14	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	alpha-LacCer	InChI=1S/C56H109NO14/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(61)57-43(48(62)44(60)38-36-34-32-30-28-16-14-12-10-8-6-4-2)42-68-55-53(67)51(65)54(46(41-59)70-55)71-56-52(66)50(64)49(63)45(40-58)69-56/h43-46,48-56,58-60,62-67H,3-42H2,1-2H3,(H,57,61)/t43-,44+,45+,46+,48-,49-,50-,51+,52+,53+,54+,55-,56-/m0/s1	alpha-LacCer(t18:0/26:0)		chebi:59389		pmid	18478523;	;formula	C56H109NO14
chebi:62572				alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	C51H89N2O28R	alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	1178.24900	alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer		chebi:23073		pmid	1528196;	;formula	C51H89N2O28R
chebi:37782				alpha-L-arabinopyranoside		alpha-L-arabinopyranosides	C5H9O5R	149.122	alpha-L-arabinopyranoside	[C@@H]1([C@@H]([C@H]([C@@H](O)CO1)O)O)O*		chebi:35376		formula	C5H9O5R
chebi:69300				Paecilocin A		(S)-7-hydroxy-3-octylphthalide	C16H22O3	CCCCCCCC[C@@H]1OC(=O)c2c(O)cccc12	262.34410	InChI=1S/C16H22O3/c1-2-3-4-5-6-7-11-14-12-9-8-10-13(17)15(12)16(18)19-14/h8-10,14,17H,2-7,11H2,1H3/t14-/m0/s1	(3S)-7-Hydroxy-3-octyl-2-benzofuran-1(3H)-one	SUNBNRKGEMWQKP-AWEZNQCLSA-N				pmid	21744790;	;formula	C16H22O3
chebi:132310				S-acyl-4'-phosphopantetheine		C12H22N2O8PSR	C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)*	385.352	S-acyl-D-pantetheine 4'-phosphate		chebi:51277	chebi:26073		formula	C12H22N2O8PSR
chebi:107996				3-cyclohexyl-N-(1,3-dimethyl-2,6-dioxo-4-pyrimidinyl)propanamide		293.362	CN1C(=CC(=O)N(C1=O)C)NC(=O)CCC2CCCCC2	C15H23N3O3	InChI=1S/C15H23N3O3/c1-17-12(10-14(20)18(2)15(17)21)16-13(19)9-8-11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3,(H,16,19)	YXMRLWJUDLJHQZ-UHFFFAOYSA-N				lincs	LSM-19373;	;formula	C15H23N3O3
chebi:74552				1-oleoyl-2-stearoyl-sn-glycero-3-phosphate(2-)		1-(9Z-octadecenoyl)-2-octadecanoyl-sn-glycero-3-phosphate	700.96590	(2R)-2-(octadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate	C39H73O8P	1-C18:1(omega-9)-2-C18:0-phosphatidate	InChI=1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,37H,3-16,18,20-36H2,1-2H3,(H2,42,43,44)/p-2/b19-17-/t37-/m1/s1	1-(9Z)-octadecenoyl-2-octadecanoyl-sn-glycero-3-phosphate(2-)	XIERONXOJKEALF-PXYGFXEISA-L	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])([O-])=O		chebi:64861		formula	C39H73O8P
chebi:107620				2-[[4-(2-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-1-phthalazinone		C1=CC=C2C(=C1)C=NN(C2=O)CC3=NNC(=S)N3C4=CC=CC=C4Cl	XHBITWULKPSTLW-UHFFFAOYSA-N	InChI=1S/C17H12ClN5OS/c18-13-7-3-4-8-14(13)23-15(20-21-17(23)25)10-22-16(24)12-6-2-1-5-11(12)9-19-22/h1-9H,10H2,(H,21,25)	369.830	C17H12ClN5OS				lincs	LSM-18976;	;formula	C17H12ClN5OS
chebi:74186				dTDP-beta-D-fucofuranose		InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(20)9(30-10)5-29-34(25,26)33-35(27,28)32-15-12(22)11(21)13(31-15)7(2)19/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11-,12-,13+,15+/m1/s1	dTDP-beta-D-Fucf	thymidine 5'-[3-(6-deoxy-beta-D-galactofuranosyl) dihydrogen diphosphate]	[H][C@]1(O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@@H](C)O	NPFKVELMLMVECN-HDWGPDLJSA-N	thymidine 5'-[3-(beta-D-fucofuranosyl) dihydrogen diphosphate]	548.32960	C16H26N2O15P2				metacyc	CPD-15407;	;patent	US2012041185;	;pmid	19019146;	;formula	C16H26N2O15P2;	;reaxys	22257338
chebi:84890				14-methylpentadecanoic acid		14-methylpentadecanoic acid	isopalmitic acid	256.42410	CC(C)CCCCCCCCCCCCC(O)=O	ZONJATNKKGGVSU-UHFFFAOYSA-N	InChI=1S/C16H32O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)	C16H32O2		chebi:15904	chebi:39417	chebi:62499		hmdb	HMDB31068;	;formula	C16H32O2;	;lipid_maps_instance	LMFA01020010;	;cas	4669-02-7;	;reaxys	1776629;	;pmid	15112737	24887281	13276333
chebi:123558				N-[(2R,3S,6R)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(2-pyridinyl)acetamide		OMLBRAKSFMXGRQ-HOJAQTOUSA-N	C1C[C@@H]([C@@H](O[C@H]1CCNS(=O)(=O)C2=CC=CC(=C2)F)CO)NC(=O)CC3=CC=CC=N3	451.514	C21H26FN3O5S	InChI=1S/C21H26FN3O5S/c22-15-4-3-6-18(12-15)31(28,29)24-11-9-17-7-8-19(20(14-26)30-17)25-21(27)13-16-5-1-2-10-23-16/h1-6,10,12,17,19-20,24,26H,7-9,11,13-14H2,(H,25,27)/t17-,19+,20+/m1/s1				lincs	LSM-35000;	;formula	C21H26FN3O5S
chebi:72936				cardiolipin 82:17(2-)		C91H142O17P2	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	1570.0385	CL 82:17		chebi:62237		pmid	18454555	18373617	18703489;	;formula	C91H142O17P2
chebi:69665				Ligraminol C		400.46480	InChI=1S/C23H28O6/c1-7-8-17-9-11-20(21(13-17)26-5)28-15(2)23(29-16(3)24)18-10-12-19(25-4)22(14-18)27-6/h7-15,23H,1-6H3/b8-7-/t15-,23+/m1/s1	COc1ccc(cc1OC)[C@@H](OC(C)=O)[C@@H](C)Oc1ccc(cc1OC)\\C=C/C	PYVVKTYHVHGNMI-ZJTDORCHSA-N	C23H28O6		chebi:33308		pmid	21936523;	;formula	C23H28O6
chebi:106839				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C	567.761	C33H49N3O5	HWWNGGYYBIBPCQ-YSRRZRNESA-N	InChI=1S/C33H49N3O5/c1-6-17-35(5)22-31-24(2)21-36(25(3)23-37)33(39)29-20-28(34-32(38)19-27-13-8-7-9-14-27)15-16-30(29)41-26(4)12-10-11-18-40-31/h7-9,13-16,20,24-26,31,37H,6,10-12,17-19,21-23H2,1-5H3,(H,34,38)/t24-,25-,26-,31-/m1/s1		chebi:24995		lincs	LSM-18194;	;formula	C33H49N3O5
chebi:120372				3-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]benzamide		BVKYPNZNGBYIEE-YESZJQIVSA-N	380.411	C19H25FN2O5	C1C[C@@H]([C@H](O[C@@H]1CC(=O)N2CCOCC2)CO)NC(=O)C3=CC(=CC=C3)F	InChI=1S/C19H25FN2O5/c20-14-3-1-2-13(10-14)19(25)21-16-5-4-15(27-17(16)12-23)11-18(24)22-6-8-26-9-7-22/h1-3,10,15-17,23H,4-9,11-12H2,(H,21,25)/t15-,16-,17+/m0/s1				lincs	LSM-31815;	;formula	C19H25FN2O5
chebi:28370		chebi:1006	chebi:19460		6-pyruvoyl-7,8-dihydropterin		CC(=O)C(=O)C1=Nc2c(NC1)nc(N)[nH]c2=O	InChI=1S/C9H9N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2H2,1H3,(H4,10,11,13,14,17)	C9H9N5O3	1-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)propane-1,2-dione	235.19950	WAIMTWRHMGIREN-UHFFFAOYSA-N	2-amino-4-oxo-6-(1',2'-dioxopropyl)-7,8-dihydropteridine				formula	C9H9N5O3
chebi:93315				4-fluorobenzoic acid 4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		InChI=1S/C19H12F2N2O3S/c20-15-7-3-13(4-8-15)17-22-23-19(26-17)27-12-2-1-11-25-18(24)14-5-9-16(21)10-6-14/h3-10H,11-12H2	C1=CC(=CC=C1C2=NN=C(O2)SCC#CCOC(=O)C3=CC=C(C=C3)F)F	C19H12F2N2O3S	386.374	USIHGCLJHRTZTF-UHFFFAOYSA-N		chebi:36054		lincs	LSM-3672;	;formula	C19H12F2N2O3S
chebi:101016				3-(2-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]urea		495.609	InChI=1S/C24H34FN3O5S/c1-17-10-12-20(13-11-17)34(31,32)27(4)15-23(33-5)18(2)14-28(19(3)16-29)24(30)26-22-9-7-6-8-21(22)25/h6-13,18-19,23,29H,14-16H2,1-5H3,(H,26,30)/t18-,19+,23+/m1/s1	IMMALVOVYMCCKV-MSYCTHLASA-N	CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@@H]([C@H](C)CN([C@@H](C)CO)C(=O)NC2=CC=CC=C2F)OC	C24H34FN3O5S		chebi:35358		lincs	LSM-12389;	;formula	C24H34FN3O5S
chebi:50767				N,N-dihydroxydihomomethionine		2-(dihydroxyamino)-6-(methylsulfanyl)hexanoic acid	QUWOJKUKIVDGKY-UHFFFAOYSA-N	CSCCCCC(N(O)O)C(O)=O	N,N-dihydroxy-6-(methylsulfanyl)norleucine	209.26434	C7H15NO4S	InChI=1S/C7H15NO4S/c1-13-5-3-2-4-6(7(9)10)8(11)12/h6,11-12H,2-5H2,1H3,(H,9,10)		chebi:50766		formula	C7H15NO4S
chebi:83292				N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine		InChI=1S/C17H27N5O7Se/c1-22(2,3)12(16(28)29)6-9-7-19-17(20-9)30-8-11(15(26)27)21-13(23)5-4-10(18)14(24)25/h7,10-12H,4-6,8,18H2,1-3H3,(H4-,19,20,21,23,24,25,26,27,28,29)/t10-,11-,12-/m0/s1	492.39000	C[N+](C)(C)[C@@H](Cc1c[nH]c([Se]C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O)n1)C([O-])=O	C17H27N5O7Se	L-gamma-glutamyl-3-({4-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl}selanyl)-L-alanine	IHNYLIPKEWRBIH-SRVKXCTJSA-N		chebi:46761		formula	C17H27N5O7Se
chebi:65654				conferol B		[H][C@]1(COc2cc(C)ccc2[C@H]1O)c1ccccc1OC	VQOQOBSDPFOCSL-WMLDXEAASA-N	C17H18O3	(3R,4S)-3-(2-methoxyphenyl)-7-methyl-3,4-dihydro-2H-chromen-4-ol	InChI=1S/C17H18O3/c1-11-7-8-13-16(9-11)20-10-14(17(13)18)12-5-3-4-6-15(12)19-2/h3-9,14,17-18H,10H2,1-2H3/t14-,17+/m0/s1	270.32300		chebi:25235	chebi:35681	chebi:77002		pmid	19336940;	;formula	C17H18O3;	;reaxys	19728199
chebi:120998				3-(4-chlorophenoxy)-4-[(3-methoxypropylamino)methyl]-1-(2-methylphenyl)-2-azetidinone		CC1=CC=CC=C1N2C(C(C2=O)OC3=CC=C(C=C3)Cl)CNCCCOC	InChI=1S/C21H25ClN2O3/c1-15-6-3-4-7-18(15)24-19(14-23-12-5-13-26-2)20(21(24)25)27-17-10-8-16(22)9-11-17/h3-4,6-11,19-20,23H,5,12-14H2,1-2H3	C21H25ClN2O3	VRJHWQQXRLCCET-UHFFFAOYSA-N	388.889		chebi:50695		lincs	LSM-32441;	;formula	C21H25ClN2O3
chebi:131230				2-[(1R,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		PTZKUMYBXIPSAJ-NDZNVJBZSA-N	489.513	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=C(C=CC(=C4)F)F	C25H29F2N3O5	InChI=1S/C25H29F2N3O5/c1-30(2)12-24(33)29-16-4-6-21-18(8-16)19-9-17(34-22(13-31)25(19)35-21)10-23(32)28-11-14-7-15(26)3-5-20(14)27/h3-8,17,19,22,25,31H,9-13H2,1-2H3,(H,28,32)(H,29,33)/t17-,19+,22-,25-/m1/s1		chebi:22475		lincs	LSM-14065;	;formula	C25H29F2N3O5
chebi:110333				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		UJBMHCLCDUZLRI-FCMRVMJTSA-N	InChI=1S/C24H33N3O5/c1-26-6-8-27(9-7-26)23(30)13-17-12-19-18-11-16(25-22(29)10-15-2-3-15)4-5-20(18)32-24(19)21(14-28)31-17/h4-5,11,15,17,19,21,24,28H,2-3,6-10,12-14H2,1H3,(H,25,29)/t17-,19+,21+,24-/m0/s1	443.537	CN1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	C24H33N3O5				lincs	LSM-21782;	;formula	C24H33N3O5
chebi:46694				(Z)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene		InChI=1S/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h11-12H,2-10H2,1H3/b12-11-	486.35446	JJMVDGDNGYCDLM-QXMHVHEDSA-N	(7Z)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene	CCCCCCCCCC\\C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	C18H23F13		chebi:39044		beilstein	4825527;	;formula	C18H23F13
chebi:82907				N-acylhexadecasphingosine-1-phosphoethanolamine zwitterion		hexadecaceramide-1-phosphoethanolamine zwitterion	CCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC([*])=O	421.48860	C19H38N2O6PR	N-acylhexadecasphing-4-enine-1-phosphoethanolamine	N-acylhexadecasphing-4-enine-1-phosphoethanolamine zwitterion	HexadecaCer-PE zwitterion		chebi:73202		formula	C19H38N2O6PR
chebi:25572				nocardicin		nocardicins		chebi:35627	chebi:27933	chebi:24983		formula	
chebi:118066				N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]ethyl]-3-(1-piperidinyl)propanamide		ZCGNSQNJACZJHF-HKBOAZHASA-N	432.557	C1CCN(CC1)CCC(=O)NCC[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)CC3=CN=CC=C3	C23H36N4O4	InChI=1S/C23H36N4O4/c28-17-21-20(26-23(30)15-18-5-4-10-24-16-18)7-6-19(31-21)8-11-25-22(29)9-14-27-12-2-1-3-13-27/h4-5,10,16,19-21,28H,1-3,6-9,11-15,17H2,(H,25,29)(H,26,30)/t19-,20+,21+/m1/s1				lincs	LSM-29515;	;formula	C23H36N4O4
chebi:111742				1-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea		C32H46N4O5	QTHBIZIZCLMCFV-ZTNZZFSWSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	InChI=1S/C32H46N4O5/c1-22-18-36(23(2)21-37)31(38)17-25-16-27(34-32(39)33-26-10-13-28(40-4)14-11-26)12-15-29(25)41-30(22)20-35(3)19-24-8-6-5-7-9-24/h10-16,22-24,30,37H,5-9,17-21H2,1-4H3,(H2,33,34,39)/t22-,23-,30+/m0/s1	566.733				lincs	LSM-23156;	;formula	C32H46N4O5
chebi:80981				p-Hydroxyphenylacetothiohydroximate		LPISVKQODWVLPO-UHFFFAOYSA-N	O\\N=C(/S)Cc1ccc(O)cc1	InChI=1S/C8H9NO2S/c10-7-3-1-6(2-4-7)5-8(12)9-11/h1-4,10-11H,5H2,(H,9,12)	183.22800	C8H9NO2S				kegg	C17239;	;formula	C8H9NO2S
chebi:79835				3alpha-Hydroxy-5beta-pregn-16-ene-11,20-dione 3-acetate		InChI=1S/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(27-14(2)25)9-10-22(15,3)21(17)20(26)12-23(18,19)4/h7,15-17,19,21H,5-6,8-12H2,1-4H3/t15-,16-,17+,19+,21-,22+,23-/m1/s1	JAZBMNIJZWDVQJ-VEWLMHDZSA-N	C23H32O4	372.49780	CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC=C(C(C)=O)[C@@]4(C)CC(=O)[C@H]23)C1				cas	4970-39-2;	;kegg	C15333;	;formula	C23H32O4
chebi:59036				5-(dimethylamino)-N-[4-(hydroxyamino)benzyl]naphthalene-1-sulfonamide		DNS-4HABA	CN(C)c1cccc2c(cccc12)S(=O)(=O)NCc1ccc(NO)cc1	UQUFNTCYKMXVHH-UHFFFAOYSA-N	5-(dimethylamino)-N-[4-(hydroxyamino)benzyl]naphthalene-1-sulfonamide	371.45300	C19H21N3O3S	InChI=1S/C19H21N3O3S/c1-22(2)18-7-3-6-17-16(18)5-4-8-19(17)26(24,25)20-13-14-9-11-15(21-23)12-10-14/h3-12,20-21,23H,13H2,1-2H3	5-dimethylamino-N-(4-hydroxylaminobenzyl)-1-naphthalenesulfonamide		chebi:35358		pmid	16308284;	;formula	C19H21N3O3S
chebi:38365				cis-2-heptenoic acid		InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5-	(Z)-hept-2-enoic acid	CCCC\\C=C/C(O)=O	128.16898	cis-hept-2-enoic acid	C7H12O2	(Z)-2-heptenoic acid	(2Z)-hept-2-enoic acid	cis-Hept-2-ensaeure	hept-2c-enoic acid	Hept-2c-ensaeure	YURNCBVQZBJDAJ-WAYWQWQTSA-N		chebi:36152		reaxys	1720908;	;formula	C7H12O2
chebi:100604				3-fluoro-N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-10-9-20(27-24(30)18-7-6-8-19(26)11-18)12-21(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23-/m0/s1	457.539	CFNBOAHXJHVCOD-MFEFFIJZSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C	C25H32FN3O4		chebi:24995		lincs	LSM-11978;	;formula	C25H32FN3O4
chebi:99587				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methyl-6-oxo-N-[2-(1-piperidinyl)ethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC(=CC=C4)OC)[C@H]([C@@H]1C(=O)NCCN5CCCCC5)CO	AVDNHTGKAVTISS-YQIMAOPZSA-N	480.600	InChI=1S/C27H36N4O4/c1-29-24-21(22(17-32)25(29)26(33)28-11-14-30-12-4-3-5-13-30)16-31-23(24)10-9-20(27(31)34)18-7-6-8-19(15-18)35-2/h6-10,15,21-22,24-25,32H,3-5,11-14,16-17H2,1-2H3,(H,28,33)/t21-,22-,24+,25-/m1/s1	C27H36N4O4				lincs	LSM-10966;	;formula	C27H36N4O4
chebi:101010				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		480.964	LWPDCVYPXSZOFH-DCZASFAJSA-N	InChI=1S/C22H25ClN2O6S/c1-32(28,29)25-15-6-7-19-17(8-15)18-9-16(30-20(12-26)22(18)31-19)10-21(27)24-11-13-2-4-14(23)5-3-13/h2-8,16,18,20,22,25-26H,9-12H2,1H3,(H,24,27)/t16-,18+,20+,22-/m1/s1	C22H25ClN2O6S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl		chebi:35358		lincs	LSM-12383;	;formula	C22H25ClN2O6S
chebi:96047				1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea		C28H37N7O5	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)N=N2)[C@@H](C)CO	InChI=1S/C28H37N7O5/c1-20-15-35(21(2)18-36)27(37)11-7-13-34-16-23(31-32-34)19-39-25(20)17-33(3)28(38)30-22-8-6-9-24(14-22)40-26-10-4-5-12-29-26/h4-6,8-10,12,14,16,20-21,25,36H,7,11,13,15,17-19H2,1-3H3,(H,30,38)/t20-,21-,25+/m0/s1	551.638	WYPGSQIBOYUSAK-STWLZBDKSA-N		chebi:24995		lincs	LSM-7426;	;formula	C28H37N7O5
chebi:116093				2-chloro-5-methyl-1-oxo-3-phenyl-4-pyrido[1,2-a]benzimidazolecarbonitrile		YMEAAIMKOVPHEM-UHFFFAOYSA-N	CN1C2=CC=CC=C2N3C1=C(C(=C(C3=O)Cl)C4=CC=CC=C4)C#N	333.772	C19H12ClN3O	InChI=1S/C19H12ClN3O/c1-22-14-9-5-6-10-15(14)23-18(22)13(11-21)16(17(20)19(23)24)12-7-3-2-4-8-12/h2-10H,1H3				lincs	LSM-27549;	;formula	C19H12ClN3O
chebi:126080				N-[(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		GIJXROWDOWXZEB-FXKJGQKXSA-N	InChI=1S/C36H51Cl2N3O5/c1-24-20-41(25(2)23-42)36(44)30-19-29(39-35(43)28-11-6-5-7-12-28)14-16-33(30)46-26(3)10-8-9-17-45-34(24)22-40(4)21-27-13-15-31(37)32(38)18-27/h13-16,18-19,24-26,28,34,42H,5-12,17,20-23H2,1-4H3,(H,39,43)/t24-,25+,26-,34+/m1/s1	C36H51Cl2N3O5	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl	676.714		chebi:24995		lincs	LSM-37647;	;formula	C36H51Cl2N3O5
chebi:48941				(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al		USFJGINJGUIFSY-SFQJQOGLSA-N	(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al	[H]C(=O)[C@@H](C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C	C27H46O4	434.65174	InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16-,17+,18-,19+,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1		chebi:16466		formula	C27H46O4
chebi:35102				beryllium dihydroxide		BeH2O2	beryllium hydroxide	InChI=1S/Be.2H2O/h;2*1H2/q+2;;/p-2	beryllium(II) hydroxide	43.02686	[Be++].[OH-].[OH-]	beryllium(2+) hydroxide	WPJWIROQQFWMMK-UHFFFAOYSA-L	Be(OH)2	beryllium dihydroxide				cas	13327-32-7;	;gmelin	1024;	;formula	BeH2O2
chebi:88365				DG(18:1(11Z)/18:0/0:0)		1-Vaccenoyl-2-stearoyl-sn-glycerol	Diacylglycerol	DAG(36:1)	Diglyceride	Diacylglycerol(18:1n7/18:0)	FENDTVWNLRYBGG-SFVGVZPYSA-N	InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,37,40H,3-12,14,16-36H2,1-2H3/b15-13-/t37-/m0/s1	Diacylglycerol(18:1/18:0)	DAG(18:1w7/18:0)	Diacylglycerol(36:1)	DG(18:1n7/18:0)	DG(18:1w7/18:0)	C39H74O5	DG(18:1/18:0)	DG(36:1)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])O	623.003	Diacylglycerol(18:1w7/18:0)	DAG(18:1/18:0)	(2S)-3-hydroxy-2-(octadecanoyloxy)propyl (11Z)-octadec-11-enoate	DAG(18:1n7/18:0)		chebi:18035		hmdb	HMDB07187;	;pmid	20671299;	;formula	C39H74O5
chebi:116559				3-(4-methoxyphenyl)-2,4-dihydrothiazolo[3,2-a][1,3,5]triazin-6-one		LCTOKHKDXBABBU-UHFFFAOYSA-N	InChI=1S/C12H13N3O2S/c1-17-10-4-2-9(3-5-10)14-7-13-12-15(8-14)11(16)6-18-12/h2-5H,6-8H2,1H3	COC1=CC=C(C=C1)N2CN=C3N(C2)C(=O)CS3	C12H13N3O2S	263.317		chebi:51683		lincs	LSM-28014;	;formula	C12H13N3O2S
chebi:61508				gamma-glutamyl-gamma-aminobutyraldehyde zwitterion		JZNLEPLZUABCSQ-ZETCQYMHSA-N	(2S)-2-ammonio-5-oxo-5-[(4-oxobutyl)amino]pentanoate	[H]C(=O)CCCNC(=O)CC[C@H]([NH3+])C([O-])=O	216.23430	gamma-glutamyl-gamma-aminobutyraldehyde	InChI=1S/C9H16N2O4/c10-7(9(14)15)3-4-8(13)11-5-1-2-6-12/h6-7H,1-5,10H2,(H,11,13)(H,14,15)/t7-/m0/s1	C9H16N2O4	(2S)-2-azaniumyl-5-oxo-5-[(4-oxobutyl)amino]pentanoate				metacyc	GAMMA-GLUTAMYL-GAMMA-AMINOBUTYRALDEH;	;formula	C9H16N2O4
chebi:102954				N-[(2R,4aS,12aS)-2-[2-(2,5-difluoroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-cyanobenzamide		C30H26F2N4O5	HZZMILAACSDJOI-NKPLSRDGSA-N	InChI=1S/C30H26F2N4O5/c1-36-25-10-8-21(14-28(37)35-24-12-19(31)6-9-23(24)32)41-27(25)16-40-26-11-7-20(13-22(26)30(36)39)34-29(38)18-4-2-17(15-33)3-5-18/h2-7,9,11-13,21,25,27H,8,10,14,16H2,1H3,(H,34,38)(H,35,37)/t21-,25+,27-/m1/s1	560.549	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)C#N)CC(=O)NC5=C(C=CC(=C5)F)F		chebi:22702		lincs	LSM-14300;	;formula	C30H26F2N4O5
chebi:103191				1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C	DHPIXDXHWYRYQT-JLELKNTQSA-N	InChI=1S/C33H43N5O4/c1-6-16-35-33(40)36-27-14-15-30-28(18-27)32(39)37(4)21-31(41-5)23(2)19-38(24(3)22-42-30)20-25-10-12-26(13-11-25)29-9-7-8-17-34-29/h7-15,17-18,23-24,31H,6,16,19-22H2,1-5H3,(H2,35,36,40)/t23-,24+,31-/m0/s1	C33H43N5O4	573.727		chebi:24995		lincs	LSM-14536;	;formula	C33H43N5O4
chebi:108093				2-[4-[1-(2-fluorophenyl)-4-piperidinyl]-1-[(3-methoxyphenyl)methyl]-2-piperazinyl]ethanol		427.556	C25H34FN3O2	InChI=1S/C25H34FN3O2/c1-31-23-6-4-5-20(17-23)18-28-14-15-29(19-22(28)11-16-30)21-9-12-27(13-10-21)25-8-3-2-7-24(25)26/h2-8,17,21-22,30H,9-16,18-19H2,1H3	CAOHKWDKHJCSRC-UHFFFAOYSA-N	COC1=CC=CC(=C1)CN2CCN(CC2CCO)C3CCN(CC3)C4=CC=CC=C4F				lincs	LSM-19470;	;formula	C25H34FN3O2
chebi:6651				malathion		diethyl (dimethoxyphosphinothioylthio)succinate	O,O-dimethyldithiophosphate diethylmercaptosuccinate	mercaptothion	O,O-dimethyl S-(1,2-bis(ethoxycarbonyl)ethyl)	diethyl 2-[(dimethoxyphosphorothioyl)sulfanyl]butanedioate	Maldison	Karbofos	C10H19O6PS2	JXSJBGJIGXNWCI-UHFFFAOYSA-N	CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC	O,O-dimethyl S-(1,2-dicarbethoxyethyl)phosphorodithioate	[(dimethoxyphosphinothioyl)thio]butanedioic acid diethyl ester	carbophos	O,O-dimethyl S-1,2-di(ethoxycarbamyl)ethyl	330.36002	Malathion	O,O-dimethyl S-(1,2-dicarbethoxyethyl) dithiophosphate	InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3		chebi:36952	chebi:23990		wikipedia	Malathion;	;beilstein	1804525;	;kegg	D00534	C07497;	;formula	C10H19O6PS2;	;cas	121-75-5;	;drugbank	DB00772;	;pmid	16083681	19399610;	;reaxys	1804525
chebi:111898				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C26H41N3O5	InChI=1S/C26H41N3O5/c1-6-11-29-15-18(2)24(32-5)16-28(4)26(31)22-8-7-21(14-23(22)34-17-19(29)3)27-25(30)20-9-12-33-13-10-20/h7-8,14,18-20,24H,6,9-13,15-17H2,1-5H3,(H,27,30)/t18-,19+,24-/m1/s1	YETRFLOTOCCFGD-YDIMBITNSA-N	CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@@H]1C)C)OC)C	475.622		chebi:24995		lincs	LSM-23311;	;formula	C26H41N3O5
chebi:98282				2-[(1R,3R,4aS,9aR)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide		C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=CC=C4)CO)CC(=O)NCC(F)(F)F	AWBUKOBMSNOSJG-JLGOVJKGSA-N	500.490	C22H23F3N2O6S	InChI=1S/C22H23F3N2O6S/c23-22(24,25)12-26-20(29)10-14-9-17-16-8-13(27-34(30,31)15-4-2-1-3-5-15)6-7-18(16)33-21(17)19(11-28)32-14/h1-8,14,17,19,21,27-28H,9-12H2,(H,26,29)/t14-,17+,19-,21-/m1/s1		chebi:35358		lincs	LSM-9661;	;formula	C22H23F3N2O6S
chebi:18088		chebi:5146	chebi:24086	chebi:14279	chebi:18194		formononetin		7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one	HKQYGTCOTHHOMP-UHFFFAOYSA-N	7-Hydroxy-4'-methoxyisoflavone	formononetol	COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O	Formononetin	C16H12O4	4'-O-methyldaidzein	InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3	7-Hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one	7-Hydroxy-3-(4-methoxyphenyl)-4-benzopyrone	7-hydroxy-3-(4-methoxyphenyl)-4H-benzopyran-4-one	268.26410	biochanin B		chebi:38756	chebi:55465		wikipedia	Formononetin;	;lincs	LSM-19000;	;kegg	C00858;	;formula	C16H12O4;	;lipid_maps_instance	LMPK12050037;	;cas	485-72-3;	;metacyc	FORMONONETIN;	;knapsack	C00002525;	;reaxys	237979;	;beilstein	1288158;	;hmdb	HMDB05808;	;pmid	24023812	16108819
chebi:88137				2-hydro-beta-NADP(4-)		SNZSFAQYVLPEBZ-NNYOXOHSSA-J	741.390	InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-3,7-8,10-11,13-16,20-21,29-31H,4-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-4/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	C21H26N7O17P3	N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5CC(=CC=C5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3OP(=O)([O-])[O-])O	1,2-dihydro-beta-NADP				metacyc	CPD-18085;	;formula	C21H26N7O17P3;	;pmid	25531177
chebi:84983				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/23:0)		C89H158N4O39	InChI=1S/C89H158N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-63(108)93-53(54(103)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2)49-121-83-72(114)71(113)75(61(47-98)124-83)126-85-74(116)81(132-89(87(119)120)42-56(105)65(91-51(4)101)79(130-89)68(110)58(107)44-95)76(62(48-99)125-85)127-82-66(92-52(5)102)77(69(111)59(45-96)122-82)128-84-73(115)80(70(112)60(46-97)123-84)131-88(86(117)118)41-55(104)64(90-50(3)100)78(129-88)67(109)57(106)43-94/h37,39,53-62,64-85,94-99,103-107,109-116H,6-36,38,40-49H2,1-5H3,(H,90,100)(H,91,101)(H,92,102)(H,93,108)(H,117,118)(H,119,120)/b39-37+/t53-,54+,55-,56-,57+,58+,59+,60+,61+,62+,64+,65+,66+,67+,68+,69-,70-,71+,72+,73+,74+,75+,76-,77+,78+,79+,80-,81+,82-,83+,84-,85-,88-,89-/m0/s1	(2S,3R,4E)-3-hydroxy-2-(tricosanoylamino)octadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	1908.21020	GD1-d18:1/23:0	PYEFSQJYYAONNK-VIZLWDGASA-N		chebi:36542		formula	C89H158N4O39
chebi:119123				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]-1-phenylmethanesulfonamide		InChI=1S/C20H30N4O4S/c1-15(2)19-12-24(23-21-19)11-10-17-8-9-18(20(13-25)28-17)22-29(26,27)14-16-6-4-3-5-7-16/h3-7,12,15,17-18,20,22,25H,8-11,13-14H2,1-2H3/t17-,18-,20-/m0/s1	C20H30N4O4S	422.543	RRAIEYROWAKKHB-BJLQDIEVSA-N	CC(C)C1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)CC3=CC=CC=C3				lincs	LSM-30572;	;formula	C20H30N4O4S
chebi:76177				(2R)-2-hydroxy fatty acid anion		O[C@H]([*])C([O-])=O	(R)-2-hydroxy fatty acid anions	C2H2O3R	(R)-2-OH-fatty acid anions	(2R)-2-hydroxy fatty acid anions	(R)-2-OH-fatty acid anion	a (R)-2-hydroxy fatty acid anion	(2R)-2-hydroxy fatty acid anion		chebi:76176	chebi:58314		formula	C2H2O3R
chebi:87722				(2E)-hexenoate		113.135	C6H9O2	(2E)-hex-2-enoate	InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/p-1/b5-4+	C(/C=C/CCC)([O-])=O	NIONDZDPPYHYKY-SNAWJCMRSA-M		chebi:82680		formula	C6H9O2
chebi:37007				nicotinamide dinucleotide		nicotinamide dinucleotides		chebi:47885		formula	
chebi:85593		chebi:106707		sphingomyelin d18:1/18:1		N-octadecenoylsphingosine-1-phosphocholine	N-(octadecenoyl)-sphing-4-enine-1-phosphocholine	sphingomyelin (d18:1/18:1)	sphingomyelin C18:1	C41H81N2O6P	SM(d18:1/18:1)	[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*	729.0654		chebi:72519	chebi:17636		formula	729.0654	C41H81N2O6P
chebi:36287				hydrogentellurate		hydrogentellurate	hydrogentellurate(1-)	[TeO3(OH)](-)	[H]O[Te]([O-])(=O)=O	InChI=1S/H2O4Te/c1-5(2,3)4/h(H2,1,2,3,4)/p-1	XHGGEBRKUWZHEK-UHFFFAOYSA-M	192.60554	HTeO4(-)	HO4Te	hydroxidotrioxidotellurate(1-)				gmelin	323795;	;formula	HO4Te
chebi:66142				kempopeptin A		1-acetyl-L-prolyl-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-(4-hydroxybenzyl)-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]-L-threoninamide	CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2[C@H](O)CC[C@H](NC1=O)C2=O)C(C)C	NGRWMTIDCSTQOO-XADDPKOHSA-N	InChI=1S/C50H70N8O13/c1-26(2)23-35-43(63)51-34-20-21-39(62)58(48(34)68)38(25-31-13-10-9-11-14-31)49(69)56(8)37(24-32-16-18-33(61)19-17-32)45(65)53-40(27(3)4)50(70)71-29(6)42(47(67)52-35)55-46(66)41(28(5)59)54-44(64)36-15-12-22-57(36)30(7)60/h9-11,13-14,16-19,26-29,34-42,59,61-62H,12,15,20-25H2,1-8H3,(H,51,63)(H,52,67)(H,53,65)(H,54,64)(H,55,66)/t28-,29-,34+,35+,36+,37+,38+,39-,40+,41+,42+/m1/s1	C50H70N8O13	991.13660		chebi:35213		reaxys	19205157;	;formula	C50H70N8O13;	;pmid	18693761
chebi:127071				1-[(8S,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(2-pyridinyl)ethanone		XSUKZVLFZXUSSS-FULLSBAXSA-N	445.597	InChI=1S/C28H35N3O2/c1-21(2)8-7-9-22-11-13-23(14-12-22)28-25-19-30(16-5-6-17-31(25)26(28)20-32)27(33)18-24-10-3-4-15-29-24/h3-4,10-15,21,25-26,28,32H,5-6,8,16-20H2,1-2H3/t25-,26+,28-/m1/s1	C28H35N3O2	CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CC=CC=N4				lincs	LSM-38634;	;formula	C28H35N3O2
chebi:128631				3-cyclohexyl-1-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		InChI=1S/C37H52F3N5O6/c1-24-21-45(25(2)23-46)34(47)31-20-30(42-35(48)41-29-15-13-27(14-16-29)37(38,39)40)17-18-32(31)51-26(3)10-8-9-19-50-33(24)22-44(4)36(49)43-28-11-6-5-7-12-28/h13-18,20,24-26,28,33,46H,5-12,19,21-23H2,1-4H3,(H,43,49)(H2,41,42,48)/t24-,25+,26-,33+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC4CCCCC4	719.835	MJLMJXYCUJDZRA-FMALNZMYSA-N	C37H52F3N5O6		chebi:24995		lincs	LSM-40185;	;formula	C37H52F3N5O6
chebi:115428				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C26H34N4O5/c1-6-24(31)28-20-9-10-22-21(12-20)26(33)29(4)15-23(34-5)17(2)14-30(18(3)16-35-22)25(32)19-8-7-11-27-13-19/h7-13,17-18,23H,6,14-16H2,1-5H3,(H,28,31)/t17-,18-,23-/m0/s1	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C	482.573	C26H34N4O5	WCPNWHOTSKXGIK-BSRJHKFKSA-N		chebi:24995		lincs	LSM-26885;	;formula	C26H34N4O5
chebi:130721				N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-4-pyridinecarboxamide		C21H25N3O4	InChI=1S/C21H25N3O4/c1-23(21(27)16-8-10-22-11-9-16)12-17-20(15-6-4-3-5-7-15)18(13-25)24(17)19(26)14-28-2/h3-11,17-18,20,25H,12-14H2,1-2H3/t17-,18-,20+/m0/s1	GHQLUPTZEWPGCO-CMKODMSKSA-N	383.442	CN(C[C@H]1[C@H]([C@@H](N1C(=O)COC)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3				lincs	LSM-42270;	;formula	C21H25N3O4
chebi:82305				Pontamine sky blue 5B		C34H24N6Na4O16S4	C.I. 24400	992.810	C.I. Direct Blue 15, tetrasodium salt	Chicago blue 4B	InChI=1S/C34H28N6O16S4.4Na/c1-55-25-9-15(3-5-23(25)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41)16-4-6-24(26(10-16)56-2)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-37+,40-38+;;;;	[Na+].[Na+].[Na+].[Na+].C12=C(C=C(C(=C1O)/N=N/C3=CC=C(C=C3OC)C4=CC(=C(C=C4)/N=N/C5=C(C=C6C(=C5O)C(=CC(=C6)S([O-])(=O)=O)N)S([O-])(=O)=O)OC)S([O-])(=O)=O)C=C(C=C2N)S([O-])(=O)=O	tetrasodium 3,3'-[(3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diyl)bis(diazene-2,1-diyl)]bis(5-amino-4-hydroxynaphthalene-2,7-disulfonate)	CI Direct Blue 15	OLSOUGWNONTDCK-GPTZEZBUSA-J	Tetrasodium 3,3'-((3,3'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(azo))bis(5-amino-4-hydroxynaphthalene-2,7-disulphonate)				cas	2429-74-5;	;kegg	C19213;	;pmid	8207858	12637962;	;formula	C34H24N6Na4O16S4;	;reaxys	3660005
chebi:85227				N-octadecanoyl-sn-glycero-3-phosphoethanolamine(1-)		C23H47NO7P	InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h22,25-26H,2-21H2,1H3,(H,24,27)(H,28,29)/p-1/t22-/m1/s1	(2R)-2,3-dihydroxypropyl 2-(octadecanoylamino)ethyl phosphate	N-octadecanoyl-sn-glycero-3-phospho-ethanolamine	480.59610	N-stearoyl-sn-glycero-3-phosphoethanolamine(1-)	CCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO	GWPSWVKRTQYSAW-JOCHJYFZSA-M		chebi:85225		formula	C23H47NO7P
chebi:73915				Gly-Phe-Phe		GFF	369.41430	InChI=1S/C20H23N3O4/c21-13-18(24)22-16(11-14-7-3-1-4-8-14)19(25)23-17(20(26)27)12-15-9-5-2-6-10-15/h1-10,16-17H,11-13,21H2,(H,22,24)(H,23,25)(H,26,27)/t16-,17-/m0/s1	N-(N-Glycyl-3-phenyl-L-alanyl)-3-phenyl-L-alanine	Gly-L-Phe-L-Phe	glycyl-L-phenylalanyl-L-phenylalanine	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O	FEUPVVCGQLNXNP-IRXDYDNUSA-N	C20H23N3O4	glycylphenylalanylphenylalanine		chebi:47923		cas	13116-21-7;	;reaxys	2785150;	;formula	C20H23N3O4
chebi:69365				3beta,6beta,23-trihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopyranoside		CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C36H58O10/c1-31(2)11-13-36(30(44)46-29-27(43)26(42)25(41)22(17-37)45-29)14-12-34(5)19(20(36)15-31)7-8-23-32(3)10-9-24(40)33(4,18-38)28(32)21(39)16-35(23,34)6/h7,20-29,37-43H,8-18H2,1-6H3/t20-,21+,22+,23+,24-,25+,26-,27+,28+,29-,32+,33+,34+,35+,36-/m0/s1	1-O-[(3beta,6beta)-3,6,23-trihydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	ACQGRYACYVKOBB-ONXNPAKPSA-N	C36H58O10	650.83970		chebi:33308	chebi:22798		reaxys	21902580;	;formula	C36H58O10;	;pmid	21870831
chebi:21048				D-mannarate(1-)		hydrogen D-mannarate	C6H9O8		chebi:35388		formula	C6H9O8
chebi:82195				Clofop		MVJSHNOLKGWVHY-UHFFFAOYSA-N	CC(Oc1cccc(Oc2ccc(Cl)cc2)c1)C(O)=O	292.71400	InChI=1S/C15H13ClO4/c1-10(15(17)18)19-13-3-2-4-14(9-13)20-12-7-5-11(16)6-8-12/h2-10H,1H3,(H,17,18)	C15H13ClO4		chebi:35618		cas	26129-32-8;	;kegg	C19070;	;formula	C15H13ClO4
chebi:55523				2-oxononanoic acid		CCCCCCCC(=O)C(O)=O	C9H16O3	SHDOPXQMNJDYDK-UHFFFAOYSA-N	InChI=1S/C9H16O3/c1-2-3-4-5-6-7-8(10)9(11)12/h2-7H2,1H3,(H,11,12)	172.22150	2-oxononanoic acid		chebi:35910		beilstein	636253;	;reaxys	636253;	;formula	C9H16O3;	;lipid_maps_instance	LMFA01060022
chebi:110644				2-methoxy-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		485.577	InChI=1S/C25H35N5O5/c1-17-11-30(12-19-9-26-16-27-10-19)18(2)14-35-22-7-6-20(28-24(31)15-33-4)8-21(22)25(32)29(3)13-23(17)34-5/h6-10,16-18,23H,11-15H2,1-5H3,(H,28,31)/t17-,18+,23+/m0/s1	LMAOWKPBCKGOJC-YZZKKUAISA-N	C25H35N5O5	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3		chebi:24995		lincs	LSM-22089;	;formula	C25H35N5O5
chebi:92858				N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl]acetamide		329.443	CC(=O)NC1=C(C2=C(S1)CCNC2)C3=NC4=CC=CC=C4S3	C16H15N3OS2	BBMVEWGZHZDJKB-UHFFFAOYSA-N	InChI=1S/C16H15N3OS2/c1-9(20)18-15-14(10-8-17-7-6-12(10)21-15)16-19-11-4-2-3-5-13(11)22-16/h2-5,17H,6-8H2,1H3,(H,18,20)				lincs	LSM-3086;	;formula	C16H15N3OS2
chebi:65961				gibberosin L		286.45160	InChI=1S/C20H30O/c1-14(2)9-12-19(21)20(5)13-17-16(4)8-6-7-15(3)10-11-18(17)20/h7,9,17-18H,4,6,8,10-13H2,1-3,5H3/b15-7+/t17-,18-,20-/m0/s1	C20H30O	[H][C@@]12C[C@](C)(C(=O)CC=C(C)C)[C@@]1([H])CC\\C(C)=C\\CCC2=C	1-[(1R*,5E,9S*,10S*)-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undec-5-en-10-yl]-4-methylpent-3-en-1-one	YRSZRXAWRABNPZ-SVLWDQMVSA-N	(1S*,9R*,11S*,4E)-xeniaphylla-4,8(19),14-trien-12-one		chebi:17087		chemspider	23076671;	;reaxys	11209791;	;formula	C20H30O;	;pmid	17917291
chebi:112922				9-cyclopentyl-3H-purine-6-thione		220.296	C1CCC(C1)N2C=NC3=C2NC=NC3=S	InChI=1S/C10H12N4S/c15-10-8-9(11-5-12-10)14(6-13-8)7-3-1-2-4-7/h5-7H,1-4H2,(H,11,12,15)	C10H12N4S	AMLJKGIHHITBDS-UHFFFAOYSA-N				lincs	LSM-24332;	;formula	C10H12N4S
chebi:112882				2-(1-nitrosoheptylidene)-1H-pyridine		206.285	CCCCCCC(=C1C=CC=CN1)N=O	BLHRGOUMPXWXJS-UHFFFAOYSA-N	C12H18N2O	InChI=1S/C12H18N2O/c1-2-3-4-5-9-12(14-15)11-8-6-7-10-13-11/h6-8,10,13H,2-5,9H2,1H3				lincs	LSM-24292;	;formula	C12H18N2O
chebi:98802				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzamide		C30H35N3O4	501.618	HAJBOXZNCGYLAF-YHGPEZAFSA-N	InChI=1S/C30H35N3O4/c1-20-17-31-21(2)19-37-27-16-25(14-15-26(27)30(35)33(3)18-28(20)36-4)32-29(34)24-12-10-23(11-13-24)22-8-6-5-7-9-22/h5-16,20-21,28,31H,17-19H2,1-4H3,(H,32,34)/t20-,21-,28+/m0/s1	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-10181;	;formula	C30H35N3O4
chebi:59957				D-glycero-D-manno-heptose 1,7-bisphosphate(4-)		InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7?/m1/s1	(5R)-5-[(1R)-1-hydroxy-2-(phosphonatooxy)ethyl]-1-O-phosphonato-D-lyxopyranose	366.10990	C7H12O13P2	[H][C@@]1(OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O	D-glycero-D-manno-heptose 1,7-bisphosphate	LMTGTTLGDUACSJ-NNPWBXLPSA-J				formula	C7H12O13P2
chebi:101093				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[(1-oxo-2-pyridin-4-ylethyl)amino]ethyl]-3-oxanyl]cyclobutanecarboxamide		C1CC(C1)C(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCNC(=O)CC3=CC=NC=C3	375.463	C20H29N3O4	CZXCLXHYAUMTPI-KSZLIROESA-N	InChI=1S/C20H29N3O4/c24-13-18-17(23-20(26)15-2-1-3-15)5-4-16(27-18)8-11-22-19(25)12-14-6-9-21-10-7-14/h6-7,9-10,15-18,24H,1-5,8,11-13H2,(H,22,25)(H,23,26)/t16-,17+,18-/m0/s1				lincs	LSM-12463;	;formula	C20H29N3O4
chebi:783				(20R)-17alpha,20-dihydroxycholesterol		[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)[C@](C)(O)CCCC(C)C	InChI=1S/C27H46O3/c1-18(2)7-6-13-26(5,29)27(30)16-12-23-21-9-8-19-17-20(28)10-14-24(19,3)22(21)11-15-25(23,27)4/h8,18,20-23,28-30H,6-7,9-17H2,1-5H3/t20-,21+,22-,23-,24-,25-,26+,27+/m0/s1	418.65234	C27H46O3	PRZXKPDANWDCNC-IBQHSZKZSA-N	17alpha,20alpha-Dihydroxycholesterol	(20R)-cholest-5-ene-3beta,17alpha,20-triol				beilstein	3086333;	;kegg	C05499;	;hmdb	HMDB06764;	;reaxys	3086333;	;formula	C27H46O3
chebi:102586				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		PBTCYEHOLZFKGG-QYZOEREBSA-N	C21H29N3O4	CC(C)NC(=O)N[C@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NC2CC3=CC=CC=C3C2	387.473	InChI=1S/C21H29N3O4/c1-13(2)22-21(27)24-18-8-7-17(28-19(18)12-25)11-20(26)23-16-9-14-5-3-4-6-15(14)10-16/h3-8,13,16-19,25H,9-12H2,1-2H3,(H,23,26)(H2,22,24,27)/t17-,18+,19+/m1/s1				lincs	LSM-13933;	;formula	C21H29N3O4
chebi:103242				LSM-14586		423.463	ZLAIHPPUWVVFMW-LVNJIZSUSA-N	C23H25N3O5	InChI=1S/C23H25N3O5/c1-2-3-14-5-6-17-21-20(15(11-27)16(25-21)10-26(17)23(14)29)22(28)24-9-13-4-7-18-19(8-13)31-12-30-18/h2-8,15-16,20-21,25,27H,9-12H2,1H3,(H,24,28)/t15-,16-,20+,21+/m0/s1	CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3)CN2C1=O)CO)C(=O)NCC4=CC5=C(C=C4)OCO5				lincs	LSM-14586;	;formula	C23H25N3O5
chebi:77634				2-aminomuconic 6-semialdehyde zwitterion		141.12470	(2E,4Z)-2-azaniumyl-6-oxohexa-2,4-dienoate	QCGTZPZKJPTAEP-REDYYMJGSA-N	(2E,4Z)-2-ammonio-6-oxohexa-2,4-dienoate	2-aminomuconate 6-semialdehyde	[NH3+]\\C(=C\\C=C/C=O)C([O-])=O	C6H7NO3	InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1-,5-3+				formula	C6H7NO3
chebi:64961				1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)		phosphatidylglycerol	PG	CC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(C)=O	C10H19O10P	330.22560		chebi:17517		pmid	22052877;	;formula	C10H19O10P;	;lipid_maps_instance	LMGP04010000
chebi:61551				(5R)-5-isopropyl-2-methyl-2-cyclohexen-1-one		152.23340	(R)-5-isopropyl-2-methyl-2-cyclohexen-1-one	(R)-(-)-carvotanacetone	C10H16O	WPGPCDVQHXOMQP-SECBINFHSA-N	(5R)-2-methyl-5-(1-methylethyl)cyclohex-2-en-1-one	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,7,9H,5-6H2,1-3H3/t9-/m1/s1	CC(C)[C@@H]1CC=C(C)C(=O)C1	(-)-(5R)-1-isopropyl-2-methyl-2-cyclohexen-1-one				reaxys	2205068;	;formula	C10H16O;	;pmid	11380545
chebi:88128				(2R)-2-[(1R)-1-hydroxy-22-\{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl\}docosyl]hexacosanoic acid		C82 alpha-mycolic acid (C56/C26)	C82H160O3	C82 alpha-mycolate (l=17, m=10, n=21, p=23)	C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC	InChI=1S/C82H160O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-27-30-34-38-42-46-54-60-66-72-80(82(84)85)81(83)73-67-61-55-47-43-39-35-31-28-25-26-29-33-37-41-45-51-57-63-69-77-75-79(77)71-65-59-53-49-48-52-58-64-70-78-74-76(78)68-62-56-50-44-40-36-32-20-18-16-14-12-10-8-6-4-2/h76-81,83H,3-75H2,1-2H3,(H,84,85)/t76?,77?,78?,79?,80-,81-/m1/s1	(2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoic acid	NMUKDWDWSNBARX-KBJIXYQNSA-N	1194.149		chebi:24654	chebi:25438		pmid	97292;	;formula	C82H160O3
chebi:128069				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	InChI=1S/C37H55N3O6/c1-26-22-40(27(2)25-41)37(43)33-21-31(38-36(42)30-12-7-6-8-13-30)16-19-34(33)46-28(3)11-9-10-20-45-35(26)24-39(4)23-29-14-17-32(44-5)18-15-29/h14-19,21,26-28,30,35,41H,6-13,20,22-25H2,1-5H3,(H,38,42)/t26-,27+,28-,35+/m1/s1	UVSCGJDGVAXROK-GTZOPPDQSA-N	C37H55N3O6	637.851		chebi:24995		lincs	LSM-39625;	;formula	C37H55N3O6
chebi:38420				quinuclidine		1,4-ethylenepiperidine	C7H13N	4-azabicyclo[2.2.2]octane	quinuclidine	SBYHFKPVCBCYGV-UHFFFAOYSA-N	C1CN2CCC1CC2	InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2	Chinuclidin	1-azabicyclo[2.2.2]octane	111.18486	1,4-ethanopiperidine				cas	100-76-5;	;beilstein	1679273	5238377	103111;	;gmelin	26726;	;formula	C7H13N
chebi:61134				2-methylbutanal oxime		N-hydroxy-2-methylbutan-1-imine	InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3	2-methylbutyraldoxime	101.14690	[H]C(=NO)C(C)CC	C5H11NO	SEWWFHKIKWFJNV-UHFFFAOYSA-N		chebi:82744		cas	53061-04-4;	;formula	C5H11NO
chebi:117580				N-[(1R,3S,4aS,9aR)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		IZLHCVQHHLSMHG-FZIATNMDSA-N	C1CCC(CC1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	InChI=1S/C25H34N2O5/c28-14-22-25-20(12-18(31-22)13-24(30)26-16-4-2-1-3-5-16)19-11-17(8-9-21(19)32-25)27-23(29)10-15-6-7-15/h8-9,11,15-16,18,20,22,25,28H,1-7,10,12-14H2,(H,26,30)(H,27,29)/t18-,20-,22+,25+/m0/s1	C25H34N2O5	442.549				lincs	LSM-29029;	;formula	C25H34N2O5
chebi:105957				5-(3-hydroxyphenyl)-N-[2-(4-morpholinyl)ethyl]-3-isoxazolecarboxamide		InChI=1S/C16H19N3O4/c20-13-3-1-2-12(10-13)15-11-14(18-23-15)16(21)17-4-5-19-6-8-22-9-7-19/h1-3,10-11,20H,4-9H2,(H,17,21)	DLASRZPKKYTHKY-UHFFFAOYSA-N	C1COCCN1CCNC(=O)C2=NOC(=C2)C3=CC(=CC=C3)O	C16H19N3O4	317.340				lincs	LSM-17318;	;formula	C16H19N3O4
chebi:64859				N(alpha)-acetyl-L-lysine methyl ester		202.25080	COC(=O)[C@H](CCCCN)NC(C)=O	InChI=1S/C9H18N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,12)/t8-/m0/s1	methyl N(2)-acetyllysinate	methyl N-acetyl-6-amino-L-norleucinate	methyl N-acetyl-L-lysinate	alpha-Acetyl-L-lysine methyl ester	C9H18N2O3	HHOLXTXLQMKUGJ-QMMMGPOBSA-N	alpha-Acetyllysine methyl ester	methyl N(2)-acetyl-L-lysinate		chebi:25248	chebi:46874	chebi:22160		metacyc	CPD0-1442;	;cas	6072-02-2;	;pmid	19199600	5429516;	;formula	C9H18N2O3;	;reaxys	2255115
chebi:123216				5-(4-propylcyclohexyl)-3-(3-pyridinyl)-1,2,4-oxadiazole		271.358	CCCC1CCC(CC1)C2=NC(=NO2)C3=CN=CC=C3	C16H21N3O	InChI=1S/C16H21N3O/c1-2-4-12-6-8-13(9-7-12)16-18-15(19-20-16)14-5-3-10-17-11-14/h3,5,10-13H,2,4,6-9H2,1H3	QGUCBSXNMDKGML-UHFFFAOYSA-N				lincs	LSM-34658;	;formula	C16H21N3O
chebi:98159				N-[(5R,6S,9R)-8-[(4-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C28H38FN3O4	499.618	KMKGAVOVEHQLPH-UNVFRBQDSA-N	InChI=1S/C28H38FN3O4/c1-6-7-27(33)30-23-12-13-24-25(14-23)36-18-20(3)32(16-21-8-10-22(29)11-9-21)15-19(2)26(35-5)17-31(4)28(24)34/h8-14,19-20,26H,6-7,15-18H2,1-5H3,(H,30,33)/t19-,20+,26-/m0/s1	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CC=C(C=C3)F)C)OC)C		chebi:24995		lincs	LSM-9538;	;formula	C28H38FN3O4
chebi:33777				galactonic acid derivative		galactonic acid derivatives	galactonic acids		chebi:63442		formula	
chebi:82485				2-Methylchrysene		Cc1ccc2c(ccc3c4ccccc4ccc23)c1	PJVVBVYEMMJZCY-UHFFFAOYSA-N	InChI=1S/C19H14/c1-13-6-9-17-15(12-13)8-11-18-16-5-3-2-4-14(16)7-10-19(17)18/h2-12H,1H3	C19H14	242.31450				cas	3351-32-4;	;kegg	C19448;	;formula	C19H14
chebi:101374				2-[(3S,6aS,8S,10aS)-1-(cyclohexylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide		InChI=1S/C25H37FN2O4/c26-20-8-6-18(7-9-20)13-27-25(30)12-22-10-11-23-24(32-22)17-31-16-21(29)15-28(23)14-19-4-2-1-3-5-19/h6-9,19,21-24,29H,1-5,10-17H2,(H,27,30)/t21-,22-,23-,24+/m0/s1	CEWCLCSAKAWIOS-NEWJYFPISA-N	C25H37FN2O4	C1CCC(CC1)CN2C[C@@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)NCC4=CC=C(C=C4)F)O	448.572				lincs	LSM-12738;	;formula	C25H37FN2O4
chebi:40893				2-L-alanyl-5-tert-butyl-1,3,4-oxadiazole		(2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPAN-1-ONE	197.23442	C[C@H](N)C(=O)c1nnc(o1)C(C)(C)C	(2S)-2-amino-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)propan-1-one	PVDZDTVFUVTTDU-YFKPBYRVSA-N	InChI=1S/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7)9(2,3)4/h5H,10H2,1-4H3/t5-/m0/s1	C9H15N3O2	Ala-TBODA				drugbank	DB07391;	;pdbechem	ATX;	;formula	C9H15N3O2
chebi:93012				4-chloro-N-[(1R,2S)-2-(4-morpholinyl)cyclohexyl]benzenesulfonamide		AYQCZQKMGKDZPS-CVEARBPZSA-N	C1CC[C@@H]([C@@H](C1)NS(=O)(=O)C2=CC=C(C=C2)Cl)N3CCOCC3	358.885	InChI=1S/C16H23ClN2O3S/c17-13-5-7-14(8-6-13)23(20,21)18-15-3-1-2-4-16(15)19-9-11-22-12-10-19/h5-8,15-16,18H,1-4,9-12H2/t15-,16+/m1/s1	C16H23ClN2O3S		chebi:35358		lincs	LSM-3286;	;formula	C16H23ClN2O3S
chebi:132263				(5aS)-5,5a-dihydrophenazine-1,6-dicarboxylic acid		270.241	C1=CC=C([C@]2(C1=NC=3C(=CC=CC3N2)C(=O)O)[H])C(=O)O	InChI=1S/C14H10N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6,11,16H,(H,17,18)(H,19,20)/t11-/m0/s1	INPMVLIHPFWVLB-NSHDSACASA-N	C14H10N2O4	(5aS)-5,5a-dihydrophenazine-1,6-dicarboxylic acid		chebi:36164		pmid	23897464;	;formula	C14H10N2O4;	;metacyc	CPD-19104
chebi:112301				N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide		ATFLVBASRFUFAE-UHFFFAOYSA-N	355.413	InChI=1S/C18H17N3O3S/c1-23-13-8-9-14(15(11-13)24-2)17-20-21-18(25-17)19-16(22)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,19,21,22)	C18H17N3O3S	COC1=CC(=C(C=C1)C2=NN=C(S2)NC(=O)CC3=CC=CC=C3)OC		chebi:51681		lincs	LSM-23713;	;formula	C18H17N3O3S
chebi:90822				5-HPETE(1-)		5-hydroperoxy-(6E,8Z,11Z,14Z)-icosatetraenoate	(6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate	C20H31O4	InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-14+	5-hydroperoxy-(6E,8Z,11Z,14Z)-eicosatetraenoate	JNUUNUQHXIOFDA-XTDASVJISA-M	C(CC/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCC(=O)[O-])OO)CC	(6E,8Z,11Z,14Z)-5-hydroperoxyicosatetraenoate	335.459		chebi:59720		pmid	10542053;	;formula	C20H31O4
chebi:16119		chebi:26664	chebi:45740	chebi:26662	chebi:9133		shikimic acid		[3R-(3alpha,4alpha,5beta)]-3,4,5-trihydroxy-1-cyclohexene-1-carboxylic acid	174.15130	Shikimic acid	JXOHGGNKMLTUBP-HSUXUTPPSA-N	3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid	O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O	InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1	3alpha,4alpha,5beta-trihydroxy-1-cyclohexene-1-carboxylic acid	Shikimate	C7H10O5	(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid	L-shikimic acid		chebi:79020	chebi:35868	chebi:23483		wikipedia	Shikimic_acid;	;beilstein	2210055;	;pdbechem	SKM;	;kegg	C00493;	;hmdb	HMDB03070;	;formula	C7H10O5;	;cas	138-59-0;	;reaxys	2210055;	;knapsack	C00001203;	;pmid	24981409	24190737	24628944	24894540	24836188	24783849
chebi:125987				[(1S)-7-methoxy-2,9-dimethyl-1'-(3-methylphenyl)sulfonyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		C24H29N3O4S	CC1=CC(=CC=C1)S(=O)(=O)N2CC3(C2)CN([C@@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO)C	InChI=1S/C24H29N3O4S/c1-16-6-5-7-18(10-16)32(29,30)27-14-24(15-27)13-25(2)21(12-28)23-22(24)19-9-8-17(31-4)11-20(19)26(23)3/h5-11,21,28H,12-15H2,1-4H3/t21-/m1/s1	ULPICNQPCCMLSF-OAQYLSRUSA-N	455.572				lincs	LSM-37554;	;formula	C24H29N3O4S
chebi:69673				(7R,8R)-Polysphorin		(1R,2R)-2-{2,6-Dimethoxy-4-[(1E)-1-propen-1-yl]phenoxy}-1-(3,4,5-trimethoxyphenyl)-1-propanol	Polysyphorin	COc1cc(cc(OC)c1O[C@H](C)[C@H](O)c1cc(OC)c(OC)c(OC)c1)\\C=C\\C	FLBWVIKFCMUTDS-UGZSOSCUSA-N	C23H30O7	418.48010	InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8-14,21,24H,1-7H3/b9-8+/t14-,21+/m1/s1				pmid	21936523;	;formula	C23H30O7
chebi:91953				4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-propan-2-yl ester		HMJIYCCIJYRONP-UHFFFAOYSA-N	InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3	C19H21N3O5	371.388	CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC				lincs	LSM-1897;	;formula	C19H21N3O5
chebi:111723				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-(2-thiazolyl)benzamide		590.778	ZVHZCYJHGRNXGN-VDWGHMIBSA-N	InChI=1S/C33H42N4O4S/c1-22-18-37(23(2)21-38)33(40)27-10-7-11-28(30(27)41-29(22)20-36(3)19-24-8-5-4-6-9-24)35-31(39)25-12-14-26(15-13-25)32-34-16-17-42-32/h7,10-17,22-24,29,38H,4-6,8-9,18-21H2,1-3H3,(H,35,39)/t22-,23-,29-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@@H]1CN(C)CC5CCCCC5)[C@H](C)CO	C33H42N4O4S		chebi:22702		lincs	LSM-23137;	;formula	C33H42N4O4S
chebi:5408				glucolepidiin		346.357	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/CC	C9H17NO9S2	ZPFWVYNZDHOONR-XLKLPJSCSA-N	1-S-[(1Z)-N-(sulfooxy)propanimidoyl]-1-thio-beta-D-glucopyranose	InChI=1S/C9H17NO9S2/c1-2-5(10-19-21(15,16)17)20-9-8(14)7(13)6(12)4(3-11)18-9/h4,6-9,11-14H,2-3H2,1H3,(H,15,16,17)/b10-5-/t4-,6-,7+,8-,9+/m1/s1	Ethyl glucosinolate	Glucolepidiin		chebi:79327		cas	101144-39-2;	;kegg	C08413;	;knapsack	C00001474;	;formula	C9H17NO9S2;	;reaxys	1438162
chebi:85902				3-methyl-2-indolic acid		NCXGWFIXUJHVLI-UHFFFAOYSA-N	175.18400	3-methylindole-2-carboxylic acid	Cc1c([nH]c2ccccc12)C(O)=O	3-methyl-1H-indole-2-carboxylic acid	C10H9NO2	InChI=1S/C10H9NO2/c1-6-7-4-2-3-5-8(7)11-9(6)10(12)13/h2-5,11H,1H3,(H,12,13)		chebi:38610		pmid	25196319;	;formula	C10H9NO2;	;reaxys	5831
chebi:121858				4-[5-(4-ethoxyphenyl)-3-isoxazolyl]-N-[(4-methylphenyl)methyl]butanamide		InChI=1S/C23H26N2O3/c1-3-27-21-13-11-19(12-14-21)22-15-20(25-28-22)5-4-6-23(26)24-16-18-9-7-17(2)8-10-18/h7-15H,3-6,16H2,1-2H3,(H,24,26)	C23H26N2O3	CCOC1=CC=C(C=C1)C2=CC(=NO2)CCCC(=O)NCC3=CC=C(C=C3)C	378.465	ILJURSZCZNURRV-UHFFFAOYSA-N		chebi:35618		lincs	LSM-33301;	;formula	C23H26N2O3
chebi:82135				Isazofos		C9H17ClN3O3PS	InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3	313.74100	XRHGWAGWAHHFLF-UHFFFAOYSA-N	CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C				cas	42509-80-8;	;kegg	C19001;	;formula	C9H17ClN3O3PS
chebi:44457				N-[(benzyloxy)carbonyl]-O-(tert-butyl)-L-threonyl-3-cyclohexyl-N-[(1S)-2-hydroxy-1-\{[(3S)-2-oxopyrrolidin-3-yl]methyl\}ethyl]-L-alaninamide		N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE	602.76216	C32H50N4O7	InChI=1S/C32H50N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,21-22,24-27,37H,5,7-8,11-12,15-20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,24+,25+,26+,27+/m1/s1	N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-3-cyclohexyl-N-[(1S)-2-hydroxy-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}ethyl]-L-alaninamide	[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H])[C@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[C@@]1([H])C(=O)N([H])C([H])([H])C1([H])[H]	YIWYOEOSWRXENJ-FFXRMZKPSA-N		chebi:46761	chebi:74223		pdbechem	NOL;	;formula	C32H50N4O7
chebi:34345				3-Nitrofluoranthene		InChI=1S/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H	3-Nitrofluoranthene	[O-][N+](=O)c1ccc2-c3ccccc3-c3cccc1c23	C16H9NO2	PIHGQKMEAMSUNA-UHFFFAOYSA-N	247.249				cas	892-21-7;	;kegg	C14406;	;formula	C16H9NO2
chebi:30864		chebi:18777	chebi:11063		(S)-dihydroorotate		(4S)-2,6-dioxohexahydropyrimidine-4-carboxylate	(S)-dihydroorotate	C5H5N2O4	157.10428	(S)-4,5-dihydroorotate	InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-1/t2-/m0/s1	[O-]C(=O)[C@@H]1CC(=O)NC(=O)N1	UFIVEPVSAGBUSI-REOHCLBHSA-M	4,5-dihydro-L-orotate		chebi:30867		gmelin	1484350;	;metacyc	DI-H-OROTATE;	;formula	C5H5N2O4
chebi:122846				N-[(1R,3R,4aR,9aS)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C1CC1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	480.511	InChI=1S/C26H28N2O7/c29-12-23-25-19(9-17(34-23)10-24(30)27-11-14-1-2-14)18-8-16(4-6-20(18)35-25)28-26(31)15-3-5-21-22(7-15)33-13-32-21/h3-8,14,17,19,23,25,29H,1-2,9-13H2,(H,27,30)(H,28,31)/t17-,19-,23-,25+/m1/s1	C26H28N2O7	GLTVTIDBZPANQC-CUARHSKXSA-N				lincs	LSM-34289;	;formula	C26H28N2O7
chebi:89112				PI(20:4(5Z,8Z,11Z,14Z)/16:0)		PI(20:4/16:0)	C45H79O13P	PIno(20:4n6/16:0)	Phosphatidylinositol(20:4/16:0)	InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,25,27,37,40-45,48-52H,3-10,12,14-16,19,21,23-24,26,28-36H2,1-2H3,(H,53,54)/b13-11-,18-17-,22-20-,27-25-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	1-Arachidonoyl-2-palmitoyl-sn-glycero-3-phosphoinositol	PIno(20:4w6/16:0)	WPXXYOUAQYYXER-BFRKKRKTSA-N	859.076	PI(20:4w6/16:0)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O	1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(20:4w6/16:0)	PI(20:4n6/16:0)	Phosphatidylinositol(36:4)	PIno(36:4)	PI(36:4)	PIno(20:4/16:0)	Phosphatidylinositol(20:4n6/16:0)	[(2R)-2-(hexadecanoyloxy)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09893;	;metacyc	Phosphatidylinositols;	;formula	C45H79O13P;	;pmid	20671299
chebi:71118				N-tetracosenoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		1-O-beta-D-glucosyl-15-methyl-N-tetracosenoylhexadecasphing-4-enine	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	C47H89NO8		chebi:70815		formula	C47H89NO8
chebi:68881				kaempferol 3-O-beta-D-galactopyranosyl-7-O-alpha-L-rhamnopyranoside		C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O	594.51810	7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-galactopyranoside	InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m0/s1	C27H30O15	JYXSWDCPHRTYGU-VYARGGPUSA-N		chebi:28034	chebi:27848		reaxys	7004175;	;formula	C27H30O15;	;pmid	22014228
chebi:35252				dTDP-L-mannose		InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8-,9+,10+,11-,12+,13+,15?/m0/s1	thymidine 5'-[3-(L-mannopyranosyl) dihydrogen diphosphate]	C16H26N2O16P2	564.32904	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	YSYKRGRSMLTJNL-CZRCVJRHSA-N		chebi:35251		formula	C16H26N2O16P2
chebi:85299				N-(octadecanoyl)ethanolamine		stearoyl-EA	monoethanolamine stearic acid amide	stearoyl-ethanolamine	N-stearoylethanolamine	stearoylethanolamide	CCCCCCCCCCCCCCCCCC(=O)NCCO	OTGQIQQTPXJQRG-UHFFFAOYSA-N	N-octadecanoylethanolamine	C20H41NO2	327.54500	N-(2-hydroxyethyl)stearamide	N-(2-hydroxyethyl)octadecanamide	N-(hydroxyethyl)stearamide	stearoyl ethanolamide	stearoylmonoethanolamide	stearic monoethanolamide	N-(otadecanoyl)-ethanolamine	InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h22H,2-19H2,1H3,(H,21,23)	stearic ethanolamide	stearamide MEA	stearic acid monoethanolamide	N-octadecanoyl ethanolamine		chebi:15897	chebi:85283		hmdb	HMDB13078;	;formula	C20H41NO2;	;lipid_maps_instance	LMFA08040051;	;cas	111-57-9;	;reaxys	1794164;	;pmid	16527816
chebi:80953				Aerophobin 2		InChI=1S/C16H19Br2N5O4/c1-26-12-9(17)5-16(13(24)11(12)18)6-10(23-27-16)14(25)20-4-2-3-8-7-21-15(19)22-8/h5,7,13,24H,2-4,6H2,1H3,(H,20,25)(H3,19,21,22)/t13-,16+/m0/s1	COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCc2cnc(N)[nH]2)C=C1Br	ZSZRBAQVYFYMTR-XJKSGUPXSA-N	C16H19Br2N5O4	505.16100				cas	87075-23-8;	;kegg	C17163;	;formula	C16H19Br2N5O4
chebi:126013				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	C36H45F3N4O5	InChI=1S/C36H45F3N4O5/c1-24-20-43(25(2)23-44)35(46)31-19-30(41-34(45)28-14-16-40-17-15-28)12-13-32(31)48-26(3)7-5-6-18-47-33(24)22-42(4)21-27-8-10-29(11-9-27)36(37,38)39/h8-17,19,24-26,33,44H,5-7,18,20-23H2,1-4H3,(H,41,45)/t24-,25-,26-,33-/m1/s1	670.763	ULSHRNFHFOMVNH-BWDKEVCWSA-N		chebi:24995		lincs	LSM-37580;	;formula	C36H45F3N4O5
chebi:34405				4-Heptyloxybenzoic acid		InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10H,2-6,11H2,1H3,(H,15,16)	CCCCCCCOc1ccc(cc1)C(O)=O	C14H20O3	ZRVIYEJYXIDATJ-UHFFFAOYSA-N	4-Heptyloxybenzoic acid	236.307		chebi:22723		cas	15872-42-1;	;kegg	C14274;	;formula	C14H20O3
chebi:94933				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		LVXBRBUTRZQNTO-MVYHEMRASA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	InChI=1S/C29H37Cl2N3O5/c1-18-14-34(19(2)17-35)29(37)22-5-4-6-25(32-28(36)21-9-11-38-12-10-21)27(22)39-26(18)16-33(3)15-20-7-8-23(30)24(31)13-20/h4-8,13,18-19,21,26,35H,9-12,14-17H2,1-3H3,(H,32,36)/t18-,19+,26+/m1/s1	578.528	C29H37Cl2N3O5		chebi:23697		lincs	LSM-6152;	;formula	C29H37Cl2N3O5
chebi:36656		chebi:13885	chebi:25991	chebi:14783		phenylglyoxylate		benzoylformic acid anion	phenylglyoxylate	InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)/p-1	149.12350	oxo(phenyl)acetate	[O-]C(=O)C(=O)c1ccccc1	FAQJJMHZNSSFSM-UHFFFAOYSA-M	C8H5O3	phenylglyoxylic acid anion		chebi:51704		beilstein	3904908;	;gmelin	328162;	;reaxys	3904908;	;formula	C8H5O3;	;metacyc	PHENYLGLYOXYLATE
chebi:129070				(4R,7S)-4,7-bis(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		YTMMXCOCLAUKDR-SFTDATJTSA-N	C1CN2C=C(COC[C@@H](NC(=O)[C@@H]1CC3=CC=CC=C3)CC4=CC=CC=C4)N=N2	InChI=1S/C23H26N4O2/c28-23-20(13-18-7-3-1-4-8-18)11-12-27-15-22(25-26-27)17-29-16-21(24-23)14-19-9-5-2-6-10-19/h1-10,15,20-21H,11-14,16-17H2,(H,24,28)/t20-,21-/m0/s1	390.479	C23H26N4O2		chebi:24995		lincs	LSM-40622;	;formula	C23H26N4O2
chebi:74611				methyl (R)-lactate		(R)-(+)-lactic acid methyl ester	(R)-lactic acid methyl ester	(+)-lactic acid methyl ester	D-lactic acid methyl ester	(+)-2-hydroxypropanoic acid methyl ester	methyl (2R)-2-hydroxypropanoate	C4H8O3	COC(=O)[C@@H](C)O	D-methyl lactate	D-lactate methyl ester	methyl (2R)-2-hydroxypropionate	methyl (R)-(+)-lactate	(+)-2-hydroxypropionic acid methyl ester	104.10450	methyl (R)-2-hydroxypropionate	(R)-methyl lactate	InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3/t3-/m1/s1	LPEKGGXMPWTOCB-GSVOUGTGSA-N	methyl (R)-2-hydroxypropanoate	(+)-methyl lactate	methyl D-lactate		chebi:83221		cas	17392-83-5;	;reaxys	1720588;	;formula	C4H8O3;	;metacyc	CPD-3621
chebi:125204		chebi:42695		4-guanidinobenzoic acid		SXTSBZBQQRIYCU-UHFFFAOYSA-N	4-Guanidino-benzoic acid	4-carbamimidamidobenzoic acid	InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)	NC(=N)Nc1ccc(cc1)C(O)=O	p-guanidinobenzoic acid	C8H9N3O2	179.17600		chebi:22723		beilstein	2369015;	;pdbechem	GBS;	;formula	C8H9N3O2;	;drugbank	DB02459;	;cas	16060-65-4;	;patent	JP2004284982;	;pmid	1144503	10848923;	;reaxys	2369015
chebi:27584		chebi:22306	chebi:40919	chebi:2563		aldosterone		360.44400	C21H28O5	Aldosterone	11beta,21-dihydroxy-3,20-dioxopregn-4-en-18-al	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C=O)C(=O)CO	ALDOSTERONE	(+)-aldosterone	11beta,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al	(11beta)-11,21-dihydroxy-3,20-dioxopregn-4-en-18-al	PQSUYGKTWSAVDQ-ZVIOFETBSA-N	aldosterone	InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1		chebi:36885	chebi:131565	chebi:47788	chebi:36887		wikipedia	Aldosterone;	;lincs	LSM-42770;	;kegg	C01780;	;formula	C21H28O5;	;lipid_maps_instance	LMST02030026;	;beilstein	3224996;	;pdbechem	AS4;	;pmid	10438974;	;cas	52-39-1;	;hmdb	HMDB00037;	;drugbank	DB04630;	;reaxys	3224996
chebi:93013				4-(3,4-dimethoxyphenyl)pyridine		215.248	COC1=C(C=C(C=C1)C2=CC=NC=C2)OC	InChI=1S/C13H13NO2/c1-15-12-4-3-11(9-13(12)16-2)10-5-7-14-8-6-10/h3-9H,1-2H3	VQSAZLNDWODBDE-UHFFFAOYSA-N	C13H13NO2				lincs	LSM-3288;	;formula	C13H13NO2
chebi:111835				N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C	GLJKQBVQGMWNRJ-IMWIBFENSA-N	C26H35N3O4	InChI=1S/C26H35N3O4/c1-18-15-28(3)19(2)17-33-23-14-21(27-25(30)13-20-9-7-6-8-10-20)11-12-22(23)26(31)29(4)16-24(18)32-5/h6-12,14,18-19,24H,13,15-17H2,1-5H3,(H,27,30)/t18-,19+,24+/m1/s1	453.575		chebi:24995		lincs	LSM-23248;	;formula	C26H35N3O4
chebi:115987				N-[(5S,6S,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CC=CC=C3F)C)OC)C	InChI=1S/C27H36FN3O4/c1-6-26(32)29-21-11-12-22-24(13-21)35-17-19(3)31(15-20-9-7-8-10-23(20)28)14-18(2)25(34-5)16-30(4)27(22)33/h7-13,18-19,25H,6,14-17H2,1-5H3,(H,29,32)/t18-,19-,25+/m0/s1	C27H36FN3O4	DGGJSEMSEUAJQA-XHNVNVPESA-N	485.592		chebi:24995		lincs	LSM-27443;	;formula	C27H36FN3O4
chebi:60869				(3-aminopropyl)(L-aspartyl-1-amino)phosphoryl-5'-adenosine		C17H27N8O9P	518.41820	CBRVFFLBHDTTIM-AYDCQREWSA-N	NCCCOP(=O)(NC(=O)[C@@H](N)CC(O)=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	5'-O-[(3-aminopropoxy)(L-alpha-aspartylamino)phosphoryl]adenosine	InChI=1S/C17H27N8O9P/c18-2-1-3-32-35(31,24-16(30)8(19)4-10(26)27)33-5-9-12(28)13(29)17(34-9)25-7-23-11-14(20)21-6-22-15(11)25/h6-9,12-13,17,28-29H,1-5,18-19H2,(H,26,27)(H2,20,21,22)(H,24,30,31)/t8-,9+,12+,13+,17+,35?/m0/s1	(3-aminopropyl)(L-aspartyl-1-amino)phosphoryl-5'-adenosine				resid	AA0328;	;formula	C17H27N8O9P
chebi:79796				N-Methylindolo[3,2-b]-5alpha-cholest-2-ene		SFOFIYGIGSPKJY-ZYHVJHMZSA-N	473.77540	C34H51N	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5c(C[C@]4(C)[C@H]3CC[C@]12C)c1ccccc1n5C	InChI=1S/C34H51N/c1-22(2)10-9-11-23(3)28-16-17-29-26-15-14-24-20-32-27(25-12-7-8-13-31(25)35(32)6)21-34(24,5)30(26)18-19-33(28,29)4/h7-8,12-13,22-24,26,28-30H,9-11,14-21H2,1-6H3/t23-,24+,26+,28-,29+,30+,33-,34+/m1/s1	1'-Methyl-1'H-5alpha-cholest-2-eno[3,2-b]indole				kegg	C15294;	;formula	C34H51N
chebi:83159				copper(II) oxide nanoparticle		CuO nanoparticle	cupric oxide nanoparticle		chebi:75955		formula	
chebi:84063				decyl palmitate		IYDRZGXWJPJSNY-UHFFFAOYSA-N	NSC 152078	decanyl hexadecanoate	decyl hexadecanoate	396.68990	CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC	Hexadecanoic acid, decyl ester	C26H52O2	InChI=1S/C26H52O2/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26(27)28-25-23-21-19-12-10-8-6-4-2/h3-25H2,1-2H3		chebi:25835	chebi:10036		cas	42232-27-9;	;reaxys	1799653;	;formula	C26H52O2;	;pmid	15070765
chebi:88421				PI(16:0/22:4(10Z,13Z,16Z,19Z))		Phosphatidylinositol(16:0/22:4)	PIno(16:0/22:4n3)	[(2R)-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyloxy]-3-(hexadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(38:4)	InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,39,42-47,50-54H,3-4,6,8-10,12,14-16,19,22-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,18-17-,21-20-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	Phosphatidylinositol(38:4)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])(O)=O	Phosphatidylinositol(16:0/22:4n3)	PIno(16:0/22:4w3)	PI(38:4)	PIno(16:0/22:4)	1-Hexadecanoyl-2-(10Z,13Z,16Z,19Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	C47H83O13P	887.130	PI(16:0/22:4w3)	Phosphatidylinositol(16:0/22:4w3)	1-Palmitoyl-2-(10Z,13Z,16Z,19Z-docosatetraenoyl)-sn-glycero-3-phosphoinositol	PI(16:0/22:4)	PSFLOZGKTVHJEH-HACPKTPBSA-N	PI(16:0/22:4n3)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09793;	;metacyc	Phosphatidylinositols;	;formula	C47H83O13P;	;pmid	20671299
chebi:63707				syn-labda-8(17),12E,14-triene		272.46810	VJVMMXUPZGOBSN-URKRXPPWSA-N	C20H32	C\\C(C=C)=C/C[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C	5alpha,9alpha,10beta-labda-8(17),12E,14-triene	InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9+/t17-,18+,20-/m1/s1	(12E)-9alpha-labda-8(17),12,14-triene	(4aS,5R,8aS)-1,1,4a-trimethyl-6-methylene-5-[(2E)-3-methylpenta-2,4-dien-1-yl]decahydronaphthalene				pmid	21323642;	;reaxys	22213063;	;formula	C20H32;	;metacyc	CPD-13868
chebi:104615				N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		605.788	InChI=1S/C31H47N3O7S/c1-22-19-34(23(2)21-35)31(36)28-18-25(32(4)5)11-16-29(28)41-24(3)10-8-9-17-40-30(22)20-33(6)42(37,38)27-14-12-26(39-7)13-15-27/h11-16,18,22-24,30,35H,8-10,17,19-21H2,1-7H3/t22-,23-,24+,30-/m0/s1	C31H47N3O7S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC	OKIGVZMNGZVCJM-WAHOFHFDSA-N		chebi:24995		lincs	LSM-15978;	;formula	C31H47N3O7S
chebi:78200				2-acylglycero-3-phosphoethanolamine zwitterion		2-acylglycerophosphoethanolamine	[NH3+]CCOP([O-])(=O)OCC(CO)OC([*])=O	1-lysophosphatidylethanolamine zwitterion	C6H13NO7PR		chebi:78201		formula	C6H13NO7PR
chebi:76856				3-(5-oxoisoxazolin-4-yl)-L-alanine zwitterion		[NH3+][C@@H](Cc1c[nH]oc1=O)C([O-])=O	beta-(isoxazolin-5-on-4-yl)-L-alanine	172.13870	InChI=1S/C6H8N2O4/c7-4(5(9)10)1-3-2-8-12-6(3)11/h2,4,8H,1,7H2,(H,9,10)/t4-/m0/s1	3-(5-oxoisoxazolin-4-yl)-L-alanine	(2S)-2-azaniumyl-3-(5-oxo-2,5-dihydro-1,2-oxazol-4-yl)propanoate	LVNJBTYSYFSYFG-BYPYZUCNSA-N	C6H8N2O4				pmid	8889043;	;formula	C6H8N2O4
chebi:126047				N-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		WIJHLCNCWFONNF-HYFFOGBASA-N	InChI=1S/C23H31N3O5S/c1-16-13-26(17(2)15-27)23(28)20-12-18(10-11-21(20)31-22(16)14-25(3)4)24-32(29,30)19-8-6-5-7-9-19/h5-12,16-17,22,24,27H,13-15H2,1-4H3/t16-,17+,22-/m1/s1	461.576	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CN(C)C)[C@@H](C)CO	C23H31N3O5S		chebi:35358		lincs	LSM-37614;	;formula	C23H31N3O5S
chebi:90077				arachidonoyl-containing glycerolipid		(5Z,8Z,11Z,14Z)-eicosatetraenoyl-containing glycerolipid	C(CCC)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(*)=O	C20H31OR	287.460		chebi:33308		formula	C20H31OR
chebi:124726				N-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		529.650	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO	MWSPHKIBVREWDU-CEYNDMKZSA-N	C27H35N3O6S	InChI=1S/C27H35N3O6S/c1-18-15-30(19(2)17-31)26(32)14-21-13-22(28-27(33)20-9-10-20)11-12-24(21)36-25(18)16-29(3)37(34,35)23-7-5-4-6-8-23/h4-8,11-13,18-20,25,31H,9-10,14-17H2,1-3H3,(H,28,33)/t18-,19+,25-/m0/s1		chebi:35358		lincs	LSM-36168;	;formula	C27H35N3O6S
chebi:66073				1-[(3-methylbutanoyl)phloroglucinyl]-beta-D-glucopyranoside		2-beta-D-glucopyranosyloxy-4,6-dihydroxyisovalerophenone	3,5-dihydroxy-2-(3-methylbutanoyl)phenyl beta-D-glucopyranoside	372.36710	SYVLRDXITUYNAK-USACIQFYSA-N	CC(C)CC(=O)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C17H24O9	InChI=1S/C17H24O9/c1-7(2)3-9(20)13-10(21)4-8(19)5-11(13)25-17-16(24)15(23)14(22)12(6-18)26-17/h4-5,7,12,14-19,21-24H,3,6H2,1-2H3/t12-,14-,15+,16-,17-/m1/s1		chebi:76224	chebi:22798		chemspider	9660393;	;reaxys	10035977;	;formula	C17H24O9;	;pmid	15744094
chebi:35018				Trenbolone		270.367	Trenbolone	C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O	C18H22O2	MEHHPFQKXOUFFV-OWSLCNJRSA-N	17-beta-Hydroxyestra-4,9,11-trien-3-one	InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1		chebi:35789		cas	10161-33-8;	;kegg	D08627	C14261;	;formula	C18H22O2
chebi:97991				N-[(2S,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzenesulfonamide		ZIFILFAABSOBLR-WIDNXDAUSA-N	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)F)CC(=O)N5CCC6=CC=CC=C6C5	C31H32FN3O6S	593.668	InChI=1S/C31H32FN3O6S/c1-34-27-11-10-24(17-30(36)35-14-13-20-5-2-3-6-21(20)18-35)41-29(27)19-40-28-12-9-23(16-26(28)31(34)37)33-42(38,39)25-8-4-7-22(32)15-25/h2-9,12,15-16,24,27,29,33H,10-11,13-14,17-19H2,1H3/t24-,27+,29+/m0/s1				lincs	LSM-9370;	;formula	C31H32FN3O6S
chebi:95245				1-[2-hydroxy-4-(4-morpholinyl)phenyl]ethanone		CC(=O)C1=C(C=C(C=C1)N2CCOCC2)O	C12H15NO3	YHKSBKQXCWHTQL-UHFFFAOYSA-N	InChI=1S/C12H15NO3/c1-9(14)11-3-2-10(8-12(11)15)13-4-6-16-7-5-13/h2-3,8,15H,4-7H2,1H3	221.253		chebi:76224		lincs	LSM-6565;	;formula	C12H15NO3
chebi:104904				2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]-N-[(2-furanylmethylamino)-oxomethyl]acetamide		C20H20FN5O4S	LKDZAKCWEHQYSW-UHFFFAOYSA-N	InChI=1S/C20H20FN5O4S/c1-2-9-26-17(12-30-16-8-4-3-7-15(16)21)24-25-20(26)31-13-18(27)23-19(28)22-11-14-6-5-10-29-14/h2-8,10H,1,9,11-13H2,(H2,22,23,27,28)	445.469	C=CCN1C(=NN=C1SCC(=O)NC(=O)NCC2=CC=CO2)COC3=CC=CC=C3F		chebi:35618		lincs	LSM-16267;	;formula	C20H20FN5O4S
chebi:108526				6-chloro-2-[(phenylmethylthio)methyl]imidazo[1,2-a]pyridine		288.797	C1=CC=C(C=C1)CSCC2=CN3C=C(C=CC3=N2)Cl	LURIBFAGFFWGCY-UHFFFAOYSA-N	InChI=1S/C15H13ClN2S/c16-13-6-7-15-17-14(9-18(15)8-13)11-19-10-12-4-2-1-3-5-12/h1-9H,10-11H2	C15H13ClN2S				lincs	LSM-19901;	;formula	C15H13ClN2S
chebi:107140				6-amino-1-(2-methoxyethyl)-N-(4-methylphenyl)sulfonyl-2,4-dioxo-5-pyrimidinecarboxamide		C15H18N4O6S	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)C2=C(N(C(=O)NC2=O)CCOC)N	382.393	InChI=1S/C15H18N4O6S/c1-9-3-5-10(6-4-9)26(23,24)18-14(21)11-12(16)19(7-8-25-2)15(22)17-13(11)20/h3-6H,7-8,16H2,1-2H3,(H,18,21)(H,17,20,22)	WVMWBWDSVZTLPL-UHFFFAOYSA-N		chebi:35358		lincs	LSM-18494;	;formula	C15H18N4O6S
chebi:83973				N-Boc-D-4-HO-3,5-Cl2-PhGly-D-4-HO-3,5-I2-PhGly-OMe		InChI=1S/C22H22Cl2I2N2O7/c1-22(2,3)35-21(33)28-15(9-5-11(23)17(29)12(24)6-9)19(31)27-16(20(32)34-4)10-7-13(25)18(30)14(26)8-10/h5-8,15-16,29-30H,1-4H3,(H,27,31)(H,28,33)/t15-,16-/m1/s1	(R,R)-N-tert-butoxycarbonyl-3',5'-dichloro-4'-hydroxyphenylglycyl-4'-hydroxy-3',5'-diiodophenylglycine methyl ester	C22H22Cl2I2N2O7	methyl (2R)-{[(2R)-2-[(tert-butoxycarbonyl)amino]-2-(3,5-dichloro-4-hydroxyphenyl)acetyl]amino}(4-hydroxy-3,5-diiodophenyl)acetate	751.13400	COC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)c1cc(Cl)c(O)c(Cl)c1)c1cc(I)c(O)c(I)c1	XXXRFVMVWOYPTE-HZPDHXFCSA-N	methyl (2R)-2-[[(2R)-2-(3,5-dichloro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-hydroxy-3,5-diiodophenyl)acetate		chebi:23003	chebi:25248	chebi:23697	chebi:46761		reaxys	10222099;	;formula	C22H22Cl2I2N2O7
chebi:34402				4-Dodecylphenol		KJWMCPYEODZESQ-UHFFFAOYSA-N	InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16,19H,2-12H2,1H3	C18H30O	CCCCCCCCCCCCc1ccc(O)cc1	4-Dodecylphenol	262.431				cas	104-43-8;	;kegg	C14245;	;formula	C18H30O
chebi:101107				LSM-12476		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H]4CCCN4C)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C32H42N4O4/c1-21-17-36(22(2)19-37)32(39)30-29(25-13-8-9-14-26(25)35(30)5)24-12-7-6-11-23(24)20-40-28(21)18-34(4)31(38)27-15-10-16-33(27)3/h6-9,11-14,21-22,27-28,37H,10,15-20H2,1-5H3/t21-,22-,27+,28-/m1/s1	QNPXTRYBNJAKIP-BWLGUYNBSA-N	C32H42N4O4	546.701				lincs	LSM-12476;	;formula	C32H42N4O4
chebi:104032				trimethyl-[2-oxo-2-[(2,2,3-trimethyl-3-bicyclo[2.2.1]heptanyl)amino]ethyl]ammonium		C15H29N2O	253.404	XXQURODNNRBKEW-UHFFFAOYSA-O	CC1(C2CCC(C2)C1(C)NC(=O)C[N+](C)(C)C)C	InChI=1S/C15H28N2O/c1-14(2)11-7-8-12(9-11)15(14,3)16-13(18)10-17(4,5)6/h11-12H,7-10H2,1-6H3/p+1		chebi:22475		lincs	LSM-15390;	;formula	C15H29N2O
chebi:122178				5-methyl-N-(3-methylphenyl)-4-nitro-1H-pyrazol-3-amine		232.239	WTPOMZKVZLWDAL-UHFFFAOYSA-N	C11H12N4O2	InChI=1S/C11H12N4O2/c1-7-4-3-5-9(6-7)12-11-10(15(16)17)8(2)13-14-11/h3-6H,1-2H3,(H2,12,13,14)	CC1=CC(=CC=C1)NC2=NNC(=C2[N+](=O)[O-])C				lincs	LSM-33621;	;formula	C11H12N4O2
chebi:30467				tellurinic acid		tellurinic acid	hydridohydroxidooxidotellurium	[TeHO(OH)]	HTeHO2	WPRQZTSLFHADSS-UHFFFAOYSA-N	InChI=1S/H2O2Te/c1-3-2/h3H,(H,1,2)	161.61468	[H]O[Te]([H])=O	H2O2Te				formula	H2O2Te
chebi:101672				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		501.575	InChI=1S/C29H31N3O5/c33-24-17-32(29(35)22-7-4-14-30-16-22)26-13-12-25(37-27(26)19-36-18-24)15-28(34)31-23-10-8-21(9-11-23)20-5-2-1-3-6-20/h1-11,14,16,24-27,33H,12-13,15,17-19H2,(H,31,34)/t24-,25-,26+,27-/m0/s1	C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)C3=CN=CC=C3)O)O[C@@H]1CC(=O)NC4=CC=C(C=C4)C5=CC=CC=C5	C29H31N3O5	WTHWQCPYZWPYSX-NFGXINMFSA-N				lincs	LSM-13035;	;formula	C29H31N3O5
chebi:94297				LSM-4928		InChI=1S/C19H16N2O3/c1-19(2,3)20-18(23)13-9-8-12-14-15(13)21-24-17(14)11-7-5-4-6-10(11)16(12)22/h4-9H,1-3H3,(H,20,23)	320.343	CC(C)(C)NC(=O)C1=CC=C2C3=C(C4=CC=CC=C4C2=O)ON=C13	C19H16N2O3	HDVGDKFHEKMAKO-UHFFFAOYSA-N				lincs	LSM-4928;	;formula	C19H16N2O3
chebi:28495		chebi:20972	chebi:4150		D-galactosyl-N-acetyl-alpha-D-galactosaminide		D-galactosyl-N-acetyl-alpha-D-galactosaminide	382.341	D-Galactosyl-N-acetyl-alpha-D-galactosaminide	D-galactosyl-N-acetyl-alpha-D-galactosaminides	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1O[*]	C14H24NO11R		chebi:28257		kegg	C04627;	;formula	C14H24NO11R
chebi:63067				zeaxanthin bis(beta-D-glucoside)		zeaxanthin bis(beta-D-glucoside)	zeaxanthin-beta-D-diglucoside	Zeaxanthin-beta-D-diglucoside	(3R,3'R)-3-(beta-D-glucopyranosyloxy)-beta,beta-caroten-3'-yl beta-D-glucopyranoside	C52H76O12	DHNSFMNURMJEQV-OIBMWOCGSA-N	893.15260	InChI=1S/C52H76O12/c1-31(17-13-19-33(3)21-23-39-35(5)25-37(27-51(39,7)8)61-49-47(59)45(57)43(55)41(29-53)63-49)15-11-12-16-32(2)18-14-20-34(4)22-24-40-36(6)26-38(28-52(40,9)10)62-50-48(60)46(58)44(56)42(30-54)64-50/h11-24,37-38,41-50,53-60H,25-30H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+/t37-,38-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m1/s1	(all-E,3R,3'R)-zeaxanthin di-beta-D-glucopyranoside	zeaxanthin diglucoside	CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O		chebi:22798		pmid	2254247	1409639;	;kegg	C15969;	;formula	C52H76O12;	;metacyc	CPD-11471;	;knapsack	C00000932;	;reaxys	7901386
chebi:57533				geranylgeranyl diphosphate(3-)		geranylgeranyl diphosphate	InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OP([O-])([O-])=O	C20H33O7P2	OINNEUNVOZHBOX-UHFFFAOYSA-K	3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl diphosphate	447.41930				formula	C20H33O7P2
chebi:10335				2,2':5',2''-terthiophene		2,2',5',2''-terthienyl	alpha-terthiophene	248.38992	KXSFECAJUBPPFE-UHFFFAOYSA-N	Terthiophene	c1csc(c1)-c1ccc(s1)-c1cccs1	InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H	2,2':5',2''-terthiophene	C12H8S3	alpha-Terthienyl		chebi:50077		beilstein	8392779	178604;	;cas	1081-34-1;	;kegg	C08460;	;knapsack	C00001294;	;formula	C12H8S3
chebi:93285				2-furanyl-[4-[2-(4-methoxyphenyl)-5-methyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone		MIISNFZCQYXPLO-UHFFFAOYSA-N	InChI=1S/C23H23N5O3/c1-16-14-22(26-9-11-27(12-10-26)23(29)20-4-3-13-31-20)28-21(24-16)15-19(25-28)17-5-7-18(30-2)8-6-17/h3-8,13-15H,9-12H2,1-2H3	CC1=NC2=CC(=NN2C(=C1)N3CCN(CC3)C(=O)C4=CC=CO4)C5=CC=C(C=C5)OC	417.461	C23H23N5O3				lincs	LSM-3636;	;formula	C23H23N5O3
chebi:15361		chebi:14987	chebi:26462		pyruvate		2-oxopropanoic acid, ion(1-)	C3H3O3	pyruvate	87.05412	2-oxopropanoate	LCTONWCANYUPML-UHFFFAOYSA-M	InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1	CC(=O)C([O-])=O		chebi:35179		beilstein	3587721;	;kegg	C00022;	;formula	C3H3O3;	;gmelin	2502;	;um-bbd_compid	c0159;	;cas	57-60-3;	;pmid	22006570	21603897	22451307	21823181	22215378	22458763	22016370	22311625	21854850	17190852;	;reaxys	3587721
chebi:92886				(2-methyl-3-imidazo[1,2-a]pyridinyl)-diphenylmethanol		CC1=C(N2C=CC=CC2=N1)C(C3=CC=CC=C3)(C4=CC=CC=C4)O	314.381	IYCORSIGYKHFOX-UHFFFAOYSA-N	InChI=1S/C21H18N2O/c1-16-20(23-15-9-8-14-19(23)22-16)21(24,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,24H,1H3	C21H18N2O				lincs	LSM-3127;	;formula	C21H18N2O
chebi:29805		chebi:14348	chebi:24388		glycolate		AEMRFAOFKBGASW-UHFFFAOYSA-M	InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1	75.04342	OCC([O-])=O	hydroxyacetate	C2H3O3	glycolate		chebi:36059		um-bbd_compid	c0008;	;kegg	C00160;	;formula	C2H3O3;	;cas	666-14-8;	;drugbank	DB03085;	;reaxys	3903689;	;metacyc	GLYCOLLATE;	;pmid	22207577	22327578	22268146	22093610	22446032	22394389	17190852
chebi:115147				N-[(4R,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		ADNFOFPYARHFIV-MRUHUIDDSA-N	C23H35N3O5	InChI=1S/C23H35N3O5/c1-7-8-22(28)24-18-9-10-20-19(11-18)23(29)25(5)13-21(30-6)15(2)12-26(17(4)27)16(3)14-31-20/h9-11,15-16,21H,7-8,12-14H2,1-6H3,(H,24,28)/t15-,16+,21-/m0/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C	433.542		chebi:24995		lincs	LSM-26608;	;formula	C23H35N3O5
chebi:79233				bhas#26		(3R,14R)-14-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxypentadecanoic acid	C21H40O7	3R-hydroxy-14R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-pentadecanoic acid	C[C@H](CCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	WDFCEBWMCPQIFZ-XBIRKDKFSA-N	404.53810	InChI=1S/C21H40O7/c1-15(27-21-19(24)14-18(23)16(2)28-21)11-9-7-5-3-4-6-8-10-12-17(22)13-20(25)26/h15-19,21-24H,3-14H2,1-2H3,(H,25,26)/t15-,16+,17-,18-,19-,21-/m1/s1		chebi:61355	chebi:25384		cas	1355682-58-4;	;smid	bhas%2326%0D;	;pmid	19174521	22239548;	;formula	C21H40O7;	;reaxys	22233456
chebi:27651		chebi:19403	chebi:954		2,6-Dimethoxybenzoquinone		168.147	InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3	2,6-dimethoxybenzoquinone	2,6-Dimethoxybenzoquinone	OLBNOBQOQZRLMP-UHFFFAOYSA-N	COC1=CC(=O)C=C(OC)C1=O	2,6-Dimetoxy-p-benzoquinone	C8H8O4		chebi:132124		cas	530-55-2;	;pdbechem	KIA;	;kegg	C10331;	;knapsack	C00000258;	;formula	C8H8O4
chebi:77618				norajmaline(1+)		313.41350	HIOAYNMZFIHQNS-WGSNPMNHSA-O	(2beta,7beta,17R,20beta,21alpha)-17,21-dihydroxy-2,7,19,20-tetrahydro-7,17-cyclosarpagan-4-ium	InChI=1S/C19H24N2O2/c1-2-9-10-7-13-16-19(11-5-3-4-6-12(11)20-16)8-14(15(10)17(19)22)21(13)18(9)23/h3-6,9-10,13-18,20,22-23H,2,7-8H2,1H3/p+1/t9-,10-,13-,14?,15-,16-,17+,18+,19+/m0/s1	norajmaline	CC[C@@H]1[C@@H](O)[NH+]2C3C[C@]45[C@H](O)[C@@H]3[C@H]1C[C@H]2[C@@H]4Nc1ccccc51	C19H25N2O2				formula	C19H25N2O2
chebi:117370				2-[(1S,3S,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC5=CC=NC=C5	InChI=1S/C27H27FN4O5/c28-21-3-1-2-4-22(21)32-27(35)31-17-5-6-23-19(11-17)20-12-18(36-24(15-33)26(20)37-23)13-25(34)30-14-16-7-9-29-10-8-16/h1-11,18,20,24,26,33H,12-15H2,(H,30,34)(H2,31,32,35)/t18-,20-,24-,26+/m0/s1	C27H27FN4O5	UYPIQWDIZXMNDJ-IHJBEOSKSA-N	506.527				lincs	LSM-28819;	;formula	C27H27FN4O5
chebi:104314				1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		LWXKGGIJWSHZGV-FIKGOQFSSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	InChI=1S/C24H37F3N4O4/c1-15(2)28-23(33)29-18-7-8-20-19(11-18)22(32)30(5)13-21(34-6)16(3)12-31(17(4)14-35-20)10-9-24(25,26)27/h7-8,11,15-17,21H,9-10,12-14H2,1-6H3,(H2,28,29,33)/t16-,17-,21-/m0/s1	502.571	C24H37F3N4O4		chebi:24995		lincs	LSM-15679;	;formula	C24H37F3N4O4
chebi:132701				1-(alk-1-enyl)-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)		C12H18O12P	385.238	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC=C*)OC(*)=O)(=O)[O-])O		chebi:57880		formula	C12H18O12P
chebi:111245				2-[[oxo(phenoxy)methyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester		C17H15NO6	COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=O)OC2=CC=CC=C2	JYLOVBIKEYPSER-UHFFFAOYSA-N	InChI=1S/C17H15NO6/c1-22-15(19)11-8-9-13(16(20)23-2)14(10-11)18-17(21)24-12-6-4-3-5-7-12/h3-10H,1-2H3,(H,18,21)	329.305		chebi:35484		lincs	LSM-22701;	;formula	C17H15NO6
chebi:98443				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide		InChI=1S/C24H37N5O5S/c1-7-10-29-12-17(2)22(33-6)13-28(5)24(30)20-9-8-19(11-21(20)34-15-18(29)3)26-35(31,32)23-14-27(4)16-25-23/h8-9,11,14,16-18,22,26H,7,10,12-13,15H2,1-6H3/t17-,18-,22+/m0/s1	C24H37N5O5S	507.648	LWIIWTGMFNHRDM-NPPFBWRTSA-N	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)OC[C@@H]1C)C)OC)C		chebi:24995		lincs	LSM-9822;	;formula	C24H37N5O5S
chebi:27518		chebi:42285	chebi:22199	chebi:2419		acetylene		Ethin	CH#CH	acetylene	[CH(CH)]	Ethyne	ethyne	Narcylen	Acetylene	Acetylen	HC#CH	InChI=1S/C2H2/c1-2/h1-2H	26.03728	HSFWRNGVRCDJHI-UHFFFAOYSA-N	C#C	C2H2	Azetylen	vinylene	HCCH		chebi:22339	chebi:73477		cas	74-86-2;	;kegg	C01548;	;formula	C2H2;	;gmelin	210;	;um-bbd_compid	c0526;	;beilstein	906677;	;molbase	936
chebi:66197				Tasumatrol J(rel)		InChI=1S/C29H34O9/c1-15-11-12-27-20(15)29(34,24(33)38-25(27,3)4)26(5)18(31)13-19-28(14-35-19,37-16(2)30)21(26)22(27)36-23(32)17-9-7-6-8-10-17/h6-10,18-19,21-22,31,34H,11-14H2,1-5H3/t18-,19+,21-,22-,26+,27-,28-,29+/m0/s1	C29H34O9	SVGLRYYOFWEEMV-KKRTVMRJSA-N	[H][C@@]12C[C@H](O)[C@]3(C)[C@]([H])([C@H](OC(=O)c4ccccc4)[C@]45CCC(C)=C4[C@@]3(O)C(=O)OC5(C)C)[C@@]1(CO2)OC(C)=O	526.57490		chebi:36054		formula	C29H34O9
chebi:128086				cyclobutyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		NRAVNVUUWRMRFK-ZRRKCSAHSA-N	458.593	COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5CCC5	C29H34N2O3	InChI=1S/C29H34N2O3/c1-34-27-10-3-2-7-22(27)14-11-21-12-15-23(16-13-21)28-25-19-30(29(33)24-8-6-9-24)17-4-5-18-31(25)26(28)20-32/h2-3,7,10,12-13,15-16,24-26,28,32H,4-6,8-9,17-20H2,1H3/t25-,26+,28+/m0/s1				lincs	LSM-39642;	;formula	C29H34N2O3
chebi:112067				2-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	KMNKNOWYKUKVAH-JXXFODFXSA-N	InChI=1S/C23H34F3N3O5/c1-15-11-29(9-8-23(24,25)26)16(2)13-34-19-10-17(27-21(30)14-32-4)6-7-18(19)22(31)28(3)12-20(15)33-5/h6-7,10,15-16,20H,8-9,11-14H2,1-5H3,(H,27,30)/t15-,16-,20-/m1/s1	489.529	C23H34F3N3O5		chebi:24995		lincs	LSM-23480;	;formula	C23H34F3N3O5
chebi:96026				(2R,3R)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		467.577	RXPBILAYEMNMFE-RNHFSVANSA-N	C27H34FN3O3	CCCC#CC1=CC2=C(N=C1)O[C@H]([C@@H](CN(C2=O)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3F	InChI=1S/C27H34FN3O3/c1-5-6-7-10-21-13-23-26(29-14-21)34-25(19(2)15-31(27(23)33)20(3)18-32)17-30(4)16-22-11-8-9-12-24(22)28/h8-9,11-14,19-20,25,32H,5-6,15-18H2,1-4H3/t19-,20+,25+/m1/s1				lincs	LSM-7405;	;formula	C27H34FN3O3
chebi:121051				3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-oxolanylmethyl)-5-tetrazolyl]methyl]-6-methyl-1H-quinolin-2-one		456.541	InChI=1S/C26H28N6O2/c1-17-8-9-23-20(13-17)14-22(26(33)27-23)24(31-11-10-18-5-2-3-6-19(18)15-31)25-28-29-30-32(25)16-21-7-4-12-34-21/h2-3,5-6,8-9,13-14,21,24H,4,7,10-12,15-16H2,1H3,(H,27,33)	HCQQZEQULYWCSL-UHFFFAOYSA-N	C26H28N6O2	CC1=CC2=C(C=C1)NC(=O)C(=C2)C(C3=NN=NN3CC4CCCO4)N5CCC6=CC=CC=C6C5				lincs	LSM-32494;	;formula	C26H28N6O2
chebi:110053				N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@H]1CN(C)C(=O)C4CCCCC4)[C@H](C)CO	C26H36N4O5S	JHVMXPAASGDEJW-GLDPYIMESA-N	516.655	InChI=1S/C26H36N4O5S/c1-18-14-30(19(2)16-31)36(33,34)25-10-9-21(22-12-27-17-28-13-22)11-23(25)35-24(18)15-29(3)26(32)20-7-5-4-6-8-20/h9-13,17-20,24,31H,4-8,14-16H2,1-3H3/t18-,19+,24-/m0/s1				lincs	LSM-21480;	;formula	C26H36N4O5S
chebi:17448		chebi:14587	chebi:6815	chebi:25226		methanofuran		4-[N-(4,5,7-tricarboxyheptanoyl)-gamma-L-glutamyl-gamma-L-glutamyl-4-(2-aminoethyl)phenoxymethyl]-2-(aminomethyl)furan	Carbon dioxide reduction factor	NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H]([C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2)co1	L-Glutamine, N-(2-(4-((5-(aminomethyl)-3-furanyl)methoxy)phenyl)ethyl)-N2-(N-(4,5,7-tricarboxy-1-oxoheptyl)-L-gamma-glutamyl)-	CKRUWFDORAQSRC-QYOOZWMWSA-N	Cdr factor	748.73112	N(2)-[rel-(4R,5S)-4,5,7-tricarboxyheptanoyl]-L-gamma-glutamyl-N(5)-[2-(4-{[5-(aminomethyl)-3-furyl]methoxy}phenyl)ethyl]-L-glutamine	Methanofuran	C34H44N4O15	InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t23-,24+,25-,26-/m0/s1				cas	89873-36-9;	;kegg	C00862;	;formula	C34H44N4O15
chebi:87600				2,6-dimethyl-1,3,5,7-octatetraene		CC(=C)C=CC=C(C)C=C	HPZWSJQQCJZBBG-UHFFFAOYSA-N	134.21820	InChI=1S/C10H14/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-2H2,3-4H3	2,6-dimethylocta-1,3,5,7-tetraene	C10H14				reaxys	1735995;	;formula	C10H14
chebi:67963				rel-hopan-27-al-6beta,11alpha,22-triol		(6beta,11alpha)-6,11,22-trihydroxyhopan-27-al	InChI=1S/C30H50O4/c1-25(2)11-8-12-28(6)23(25)21(33)16-29(7)24(28)20(32)15-22-27(5)13-9-18(26(3,4)34)19(27)10-14-30(22,29)17-31/h17-24,32-34H,8-16H2,1-7H3/t18-,19-,20+,21+,22+,23-,24+,27-,28-,29+,30-/m0/s1	HNKBWPYYJWLMQY-ZEZQLZSKSA-N	C30H50O4	474.71560	CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C=O)[C@@H]2C[C@@H](O)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)C[C@@]12C		chebi:17478		reaxys	21448552;	;formula	C30H50O4;	;pmid	21473608
chebi:61801				[9)-alpha-Neu5,7,8Ac3-(2->]n		poly[5-acetamido-7,8-di-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid]	375.32790	C15H21NO10	[9)-alpha-Neup5,7,8-Ac3-(2->]n				pmid	15155652;	;formula	C15H21NO10
chebi:66663				manassantin A		InChI=1S/C42H52O11/c1-23-24(2)42(30-14-18-34(38(22-30)50-10)52-26(4)40(44)28-12-16-32(46-6)36(20-28)48-8)53-41(23)29-13-17-33(37(21-29)49-9)51-25(3)39(43)27-11-15-31(45-5)35(19-27)47-7/h11-26,39-44H,1-10H3/t23-,24-,25-,26-,39+,40+,41+,42+/m1/s1	732.85570	ZGXXNVOBEIRACL-VOGCUZRYSA-N	COc1ccc(cc1OC)[C@@H](O)[C@@H](C)Oc1ccc(cc1OC)[C@H]1O[C@@H]([C@H](C)[C@H]1C)c1ccc(O[C@H](C)[C@H](O)c2ccc(OC)c(OC)c2)c(OC)c1	C42H52O11	(1R,2R,1'R,2'R)-2,2'-{[(2S,3R,4R,5S)-3,4-dimethyltetrahydrofuran-2,5-diyl]bis[(2-methoxybenzene-4,1-diyl)oxy]}bis[1-(3,4-dimethoxyphenyl)propan-1-ol]		chebi:35681	chebi:51681		cas	88497-87-4;	;patent	KR20120004393;	;pmid	23281069	19423348	21569106	14750033	22040894	15742809	17107051;	;formula	C42H52O11;	;reaxys	10510058
chebi:6403				Leiocarposide		C27H34O16	InChI=1S/C27H34O16/c1-38-24-14(41-27-23(36)21(34)19(32)16(9-29)43-27)7-6-12(30)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3/t15-,16-,18-,19-,20+,21+,22-,23-,26-,27-/m1/s1	614.550	Leiocarposide	WQQJTVODGXZMHF-WRXRYXBBSA-N	COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(O)c1C(=O)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O				cas	71953-77-0;	;kegg	C10805;	;knapsack	C00002659;	;formula	C27H34O16
chebi:92120				1-[2-(3,4-dimethoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one		InChI=1S/C19H26N4O3S/c1-4-8-22-11-14-17(20-12-22)23(19(27)21-18(14)24)9-7-13-5-6-15(25-2)16(10-13)26-3/h5-6,10,20H,4,7-9,11-12H2,1-3H3,(H,21,24,27)	DNWDRRNPHSEMMW-UHFFFAOYSA-N	C19H26N4O3S	390.502	CCCN1CC2=C(NC1)N(C(=S)NC2=O)CCC3=CC(=C(C=C3)OC)OC		chebi:51681		lincs	LSM-2122;	;formula	C19H26N4O3S
chebi:32134				Sizofiran		Sizofiran	Sonifilan (TN)	(C24H40O20)n				cas	9050-67-3;	;kegg	D01535;	;formula	(C24H40O20)n
chebi:35877				5-formamidopyrimidine		formamidopyrimidine	N-pyrimidin-5-ylformamide	123.11282	[H]C(=O)Nc1cncnc1	InChI=1S/C5H5N3O/c9-4-8-5-1-6-3-7-2-5/h1-4H,(H,8,9)	NKKLCOFTJVNYAQ-UHFFFAOYSA-N	C5H5N3O		chebi:38339	chebi:24079		beilstein	907177;	;formula	C5H5N3O
chebi:57971				hygromycin B(3+)		C20H40N3O13	(1R,2S,3R,5S,6R)-3-azaniumyl-2,6-dihydroxy-5-(methylazaniumyl)cyclohexyl O-6-azaniumyl-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranoside	InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/p+3/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1	C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O	hygromycin B	hygromycin B trication	530.54390	GRRNUXAQVGOGFE-NZSRVPFOSA-Q				formula	C20H40N3O13
chebi:107297				2-ethoxy-N-[4-(2-pyrimidinylsulfamoyl)phenyl]acetamide		LDYNYSLUFIZKOC-UHFFFAOYSA-N	336.368	C14H16N4O4S	CCOCC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2	InChI=1S/C14H16N4O4S/c1-2-22-10-13(19)17-11-4-6-12(7-5-11)23(20,21)18-14-15-8-3-9-16-14/h3-9H,2,10H2,1H3,(H,17,19)(H,15,16,18)		chebi:35358		lincs	LSM-18651;	;formula	C14H16N4O4S
chebi:120963				4-(3-methylphenyl)-3-(5-propyl-3-thiophenyl)-1H-1,2,4-triazole-5-thione		InChI=1S/C16H17N3S2/c1-3-5-14-9-12(10-21-14)15-17-18-16(20)19(15)13-7-4-6-11(2)8-13/h4,6-10H,3,5H2,1-2H3,(H,18,20)	315.459	C16H17N3S2	CCCC1=CC(=CS1)C2=NNC(=S)N2C3=CC=CC(=C3)C	ZWTHDTTXRWOJMY-UHFFFAOYSA-N				lincs	LSM-32406;	;formula	C16H17N3S2
chebi:128964				(6R,7R,8S)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C21H24N2O4	InChI=1S/C21H24N2O4/c1-27-13-20(26)22-10-17-21(18(12-24)23(17)19(25)11-22)16-8-6-15(7-9-16)5-4-14-2-3-14/h6-9,14,17-18,21,24H,2-3,10-13H2,1H3/t17-,18+,21+/m0/s1	COCC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4	KVDPTJOHHVUPNF-WAOWUJCRSA-N	368.427				lincs	LSM-40516;	;formula	C21H24N2O4
chebi:46205				4-[(2S)-2-ammonio-2-carboxyethyl]-5-tert-butylisothiazol-3-olate		4-[(2S)-2-ammonio-2-carboxyethyl]-5-tert-butylisothiazol-3-olate	FHWOAQCPEFTDOQ-LURJTMIESA-N	C10H16N2O3S	InChI=1S/C10H16N2O3S/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1	244.31172	(S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYLISOTHIAZOL-4-YL) PROPIONIC ACID	[H]OC(=O)[C@@]([H])([N+]([H])([H])[H])C([H])([H])c1c([O-])nsc1C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]				pdbechem	U1K;	;formula	C10H16N2O3S
chebi:58994				(+)-catechin monohydrate		OFUMQWOJBVNKLR-NQQJLSKUSA-N	C15H16O7	Catechin hydrate	(2R-trans)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol monohydrate	(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol--water (1/1)	308.28330	InChI=1S/C15H14O6.H2O/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h1-5,13,15-20H,6H2;1H2/t13-,15+;/m0./s1	O.O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1				cas	88191-48-4;	;pmid	24048981	25218093	10651166	24825545;	;formula	C15H16O7
chebi:59805				(S)-dobutamine		(S)-4-(2-((3-(p-hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol	InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m0/s1	4-(2-{[(2SS)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol	JRWZLRBJNMZMFE-ZDUSSCGKSA-N	C18H23NO3	C[C@@H](CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1	(S)-3,4-dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-beta-phenylethylamine	301.38010		chebi:4670		reaxys	15472663;	;formula	C18H23NO3
chebi:8004				Peptide(N-Glu, Asp, Cystine)		C15H23N4O10S2R	NC(CSSCC(NC(=O)C(CC(O)=O)NC(=O)C(CCC(O)=O)N[*])C(O)=O)C(O)=O	Peptide(N-Glu, Asp, Cystine)				kegg	C03890;	;formula	C15H23N4O10S2R
chebi:125132				(1S,5R)-7-[4-(2-methylphenyl)phenyl]-3-(phenylmethyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane		CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)S(=O)(=O)CC5=CC=CC=C5	418.553	InChI=1S/C25H26N2O2S/c1-18-7-5-6-10-22(18)20-11-13-21(14-12-20)25-23-15-27(16-24(25)26-23)30(28,29)17-19-8-3-2-4-9-19/h2-14,23-26H,15-17H2,1H3/t23-,24+,25?	PSPMSICPJSRYNS-XMGLRAKGSA-N	C25H26N2O2S				lincs	LSM-36594;	;formula	C25H26N2O2S
chebi:63518				3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl alpha-D-galactosyl-(1->4)-beta-D-galactoside		Gal2-bisulfone	975.38100	3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranoside	ZJEIXRMBHAATLQ-FYINUOHNSA-N	C48H94O15S2	CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CS(=O)(=O)CCCCCCCCCCCCCCCC	3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl 4-O-alpha-D--galactopyranosyl-beta-D--galactopyranoside	InChI=1S/C48H94O15S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-64(56,57)36-38(37-65(58,59)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)35-60-47-45(55)43(53)46(40(34-50)62-47)63-48-44(54)42(52)41(51)39(33-49)61-48/h38-55H,3-37H2,1-2H3/t39-,40-,41+,42+,43-,44-,45-,46+,47-,48-/m1/s1				reaxys	4229107;	;formula	C48H94O15S2;	;pmid	10023770
chebi:99262				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		InChI=1S/C21H30N4O4/c26-15-19-18(24-21(28)16-5-4-8-22-14-16)7-6-17(29-19)13-20(27)23-9-12-25-10-2-1-3-11-25/h4-8,14,17-19,26H,1-3,9-13,15H2,(H,23,27)(H,24,28)/t17-,18-,19-/m0/s1	C21H30N4O4	402.488	C1CCN(CC1)CCNC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3	VGDFEWNPUKUXSQ-FHWLQOOXSA-N		chebi:25529		lincs	LSM-10641;	;formula	C21H30N4O4
chebi:58575		chebi:85469		cob(I)yrinate a,c diamide(5-)		931.89510	CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co-3]345)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O	C45H56CoN6O12	InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-6/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1	cob(I)yrinate a,c diamide	NKLHEMWEQJCPPF-OKJGWHJPSA-H		chebi:59140		formula	931.89510	C45H56CoN6O12
chebi:105385				LSM-16748		378.405	C20H20N5O3	UUSXKNMFQAMKGL-UHFFFAOYSA-O	InChI=1S/C20H19N5O3/c1-26-15-9-17(28-3)16(27-2)8-12(15)10-23-25-20-19-18(21-11-22-20)13-6-4-5-7-14(13)24-19/h4-11,24H,1-3H3,(H,21,22,25)/p+1	COC1=CC(=C(C=C1C=[NH+]NC2=NC=NC3=C2NC4=CC=CC=C43)OC)OC				lincs	LSM-16748;	;formula	C20H20N5O3
chebi:78349				3-sulfinopropionyl-CoA(5-)		882.62400	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCS([O-])=O	3-sulfinopropanoyl-CoA(5-)	NQBUSKKVOLGOGY-IEXPHMLFSA-I	C24H35N7O19P3S2	3-sulfinopropionyl-coenzyme A(5-)	3-sulfinopropanoyl-coenzyme A(5-)	InChI=1S/C24H40N7O19P3S2/c1-24(2,19(35)22(36)27-5-3-14(32)26-6-7-54-15(33)4-8-55(44)45)10-47-53(42,43)50-52(40,41)46-9-13-18(49-51(37,38)39)17(34)23(48-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,3-10H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H,44,45)(H2,25,28,29)(H2,37,38,39)/p-5/t13-,17-,18-,19+,23-/m1/s1	3-sulfinopropanoyl-CoA				metacyc	CPD-16582;	;formula	C24H35N7O19P3S2;	;pmid	23354747
chebi:87612				(18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid		526.87630	InChI=1S/C36H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-35H2,1H3,(H,37,38)/b7-6-,10-9-,13-12-,16-15-,19-18-	(18Z,21Z,24Z,27Z,30Z)-hexatriaconta-18,21,24,27,30-pentaenoic acid	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCC(O)=O	C36H62O2	36:5(18Z,21Z,24Z,27Z,30Z)	18Z,21Z,24Z,27Z,30Z-hexatriacontapentaenoic acid	HWGJWXQWJQVPRP-WMPRHZDHSA-N	36:5(w6)		chebi:36009	chebi:78936		formula	C36H62O2;	;lipid_maps_instance	LMFA01030850
chebi:24809		chebi:49657		indole-3-carboxylic acid		indole-3-carboxylic acid	161.15740	KMAKOBLIOCQGJP-UHFFFAOYSA-N	OC(=O)c1c[nH]c2ccccc12	InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)	1H-indole-3-carboxylic acid	C9H7NO2		chebi:24810		cas	771-50-6;	;pdbechem	ICO;	;hmdb	HMDB03320;	;gmelin	1875411;	;formula	C9H7NO2;	;beilstein	129435;	;reaxys	129435;	;pmid	16664264	23116603	13905029	4844607	1262308
chebi:103257				LSM-14601		InChI=1S/C27H33N3O3/c1-2-8-19-13-14-23-24-21(16-29(23)27(19)33)22(17-31)25(30(24)15-18-9-6-7-10-18)26(32)28-20-11-4-3-5-12-20/h2-5,8,11-14,18,21-22,24-25,31H,6-7,9-10,15-17H2,1H3,(H,28,32)/t21-,22-,24+,25-/m0/s1	C27H33N3O3	QEPNFHJXKIVVNT-HFOXQMJASA-N	CC=CC1=CC=C2[C@H]3[C@@H](CN2C1=O)[C@@H]([C@H](N3CC4CCCC4)C(=O)NC5=CC=CC=C5)CO	447.570		chebi:22475		lincs	LSM-14601;	;formula	C27H33N3O3
chebi:96668				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		509.621	QVFRXOMYJDWMPT-HMFYCAOWSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO	C23H35N5O6S	InChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)6-5-11-28-19(12-24-25-28)16-34-22(17)14-26(3)35(31,32)21-9-7-20(33-4)8-10-21/h7-10,12,17-18,22,29H,5-6,11,13-16H2,1-4H3/t17-,18-,22+/m1/s1		chebi:24995		lincs	LSM-8047;	;formula	C23H35N5O6S
chebi:59373				alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc		InChI=1S/C64H108N2O45/c1-13-27(73)35(81)41(87)57(93-13)110-53-39(85)29(75)14(2)94-62(53)107-51-45(91)61(98-18(6)47(51)104-59-43(89)37(83)32(78)22(10-68)102-59)106-49-26(66-20(8)72)56(100-24(12-70)34(49)80)109-52-38(84)28(74)16(4)96-64(52)111-54-40(86)30(76)15(3)95-63(54)108-50-44(90)60(105-48-25(65-19(7)71)55(92)99-23(11-69)33(48)79)97-17(5)46(50)103-58-42(88)36(82)31(77)21(9-67)101-58/h13-18,21-64,67-70,73-92H,9-12H2,1-8H3,(H,65,71)(H,66,72)/t13-,14-,15-,16-,17-,18-,21+,22+,23+,24+,25+,26+,27-,28-,29-,30-,31+,32+,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,43+,44+,45+,46-,47-,48+,49+,50-,51-,52+,53+,54+,55+,56-,57-,58+,59+,60-,61-,62-,63-,64-/m0/s1	alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)--beta-D-GlcNAc	alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-[alpha-D-glucosyl-(1->4)]-alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-[alpha-D-glucosyl-(1->4)]-alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosamine	alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	1625.52870	C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@@H](O)[C@@H](O[C@@H](C)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O	VRTJMHRRLHIZRE-AQEJIARFSA-N	Rhaalpha1-2RhaRhaalpha1-3(Glcalpha1-4)Rhaalpha1-3GlcNAcbeta1-2Rhaalpha1-2RhaRhaalpha1-3(Glcalpha1-4)Rhaalpha1-3GlcNAcbeta	C64H108N2O45	6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	[AB(E)CD]2				pmid	18621718	19328810;	;formula	C64H108N2O45
chebi:93901				3-[2-(6,7-dihydroxy-1,2,4a-trimethyl-1-spiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]yl)ethyl]-4-hydroxy-5-methoxy-2-oxolanone		RVSOILYAYPEVCW-UHFFFAOYSA-N	CC1CCC2(C(C1(C)CCC3C(C(OC3=O)OC)O)CC(C(C24CO4)O)O)C	InChI=1S/C21H34O7/c1-11-5-8-20(3)14(9-13(22)16(24)21(20)10-27-21)19(11,2)7-6-12-15(23)18(26-4)28-17(12)25/h11-16,18,22-24H,5-10H2,1-4H3	C21H34O7	398.491		chebi:37581		lincs	LSM-4478;	;formula	C21H34O7
chebi:109309				(2S)-4-methyl-2-[[[5-[[5-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]pentylamino]-oxomethyl]-1H-imidazol-4-yl]-oxomethyl]amino]pentanoic acid tert-butyl ester		InChI=1S/C25H43N5O6/c1-16(2)14-17(22(33)35-24(3,4)5)30-21(32)19-18(28-15-29-19)20(31)26-12-10-9-11-13-27-23(34)36-25(6,7)8/h15-17H,9-14H2,1-8H3,(H,26,31)(H,27,34)(H,28,29)(H,30,32)/t17-/m0/s1	C25H43N5O6	509.640	CC(C)C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)NCCCCCNC(=O)OC(C)(C)C	KMLVYALFXPFUSH-KRWDZBQOSA-N				lincs	LSM-20707;	;formula	C25H43N5O6
chebi:94320				3,3-diphenyl-N-(1-phenylpropan-2-yl)-1-propanamine		CC(CC1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3	IFFPICMESYHZPQ-UHFFFAOYSA-N	C24H27N	InChI=1S/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3	329.479				lincs	LSM-4963;	;formula	C24H27N
chebi:52576				alkyldiacylglycerol		alkyldiacylglycerols		chebi:33308	chebi:64611		formula	
chebi:31640				Furazabol		Miotolan (TN)	C20H30N2O2	Furazabol				cas	1239-29-8;	;kegg	D01158;	;formula	C20H30N2O2
chebi:120278				1-[(2S,3S,6R)-6-[2-(4-cyclopentyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propylurea		InChI=1S/C19H33N5O3/c1-2-10-20-19(26)21-16-8-7-15(27-18(16)13-25)9-11-24-12-17(22-23-24)14-5-3-4-6-14/h12,14-16,18,25H,2-11,13H2,1H3,(H2,20,21,26)/t15-,16+,18-/m1/s1	379.498	CCCNC(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CCN2C=C(N=N2)C3CCCC3	C19H33N5O3	YRYFLIZLJGNRPZ-SOLBZPMBSA-N				lincs	LSM-31721;	;formula	C19H33N5O3
chebi:34270				2-Chloronitrobenzene		InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H	2-Chloronitrobenzene	C6H4ClNO2	157.555	BFCFYVKQTRLZHA-UHFFFAOYSA-N	[O-][N+](=O)c1ccccc1Cl	1-Chloro-2-nitrobenzene				cas	88-73-3;	;kegg	C14407;	;formula	C6H4ClNO2
chebi:117553				2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		POXOUGQYINQDTJ-TXDFXGTJSA-N	417.499	C22H31N3O5	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4CC4	InChI=1S/C22H31N3O5/c1-25(2)11-21(28)24-14-5-6-18-16(7-14)17-8-15(29-19(12-26)22(17)30-18)9-20(27)23-10-13-3-4-13/h5-7,13,15,17,19,22,26H,3-4,8-12H2,1-2H3,(H,23,27)(H,24,28)/t15-,17+,19+,22-/m1/s1		chebi:22475		lincs	LSM-29002;	;formula	C22H31N3O5
chebi:120602				1,3-bis(3-chlorophenyl)urea		HMOUVTOOMLBCPQ-UHFFFAOYSA-N	281.138	InChI=1S/C13H10Cl2N2O/c14-9-3-1-5-11(7-9)16-13(18)17-12-6-2-4-10(15)8-12/h1-8H,(H2,16,17,18)	C13H10Cl2N2O	C1=CC(=CC(=C1)Cl)NC(=O)NC2=CC(=CC=C2)Cl				lincs	LSM-32045;	;formula	C13H10Cl2N2O
chebi:102467				N-[(5S,6R,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3F	471.565	BEBQDKOSRNKXPA-FUMQJTLXSA-N	C26H34FN3O4	InChI=1S/C26H34FN3O4/c1-17-13-30(14-20-8-6-7-9-23(20)27)18(2)16-34-24-12-21(28-19(3)31)10-11-22(24)26(32)29(4)15-25(17)33-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)/t17-,18+,25-/m1/s1		chebi:24995		lincs	LSM-13817;	;formula	C26H34FN3O4
chebi:76094				3-O-(trans-4-coumaroyl)-beta-D-glucopyranose		BYOUHUPERRXZGM-KGPNNSINSA-N	C15H18O8	326.29860	3-(trans-4-coumaroyl)-beta-D-glucose	3-O-(trans-4-coumaroyl)-beta-D-glucose	InChI=1S/C15H18O8/c16-7-10-12(19)14(13(20)15(21)22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13-,14+,15-/m1/s1	3-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranose	OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OC(=O)\\C=C\\c2ccc(O)cc2)[C@@H]1O		chebi:36087		reaxys	3086193;	;formula	C15H18O8
chebi:77671				luteolin 7-O-beta-D-glucosiduronate(2-)		O[C@@H]1[C@@H](O)[C@H](Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@H]1O)C([O-])=O	InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/p-2/t16-,17-,18+,19-,21+/m0/s1	2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranuronosyloxy)-4-oxo-4H-chromen-5-olate	luteolin 7-O-beta-D-glucosiduronate	460.34560	C21H16O12	VSUOKLTVXQRUSG-ZFORQUDYSA-L		chebi:63551		formula	C21H16O12
chebi:61733				alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide		1322.39750	ganglioside LM1	(2S,3R,4E)-2-acylamino-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	alpha-Neu5NAc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	LM1	C56H96N3O31R	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	alpha-Neup5NAc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		chebi:36543		pmid	1384262	7693874	3133978	10526188	1856740	3989569	1371145	8120143;	;formula	C56H96N3O31R
chebi:27583		chebi:1067	chebi:19540		2-dehydro-D-glucono-1,5-lactone		2-dehydro-D-glucono-1,5-lactone	C6H8O6	OC[C@H]1OC(=O)C(=O)[C@@H](O)[C@@H]1O	176.124	InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,7-9H,1H2/t2-,3-,4+/m1/s1	2-Dehydro-D-glucono-1,5-lactone	JOGPHXUZRSLSAS-JJYYJPOSSA-N		chebi:37427		kegg	C06440;	;formula	C6H8O6
chebi:106540				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C20H31N3O4/c1-6-19(24)22-15-7-8-17-16(9-15)20(25)23(4)11-18(26-5)13(2)10-21-14(3)12-27-17/h7-9,13-14,18,21H,6,10-12H2,1-5H3,(H,22,24)/t13-,14-,18+/m1/s1	C20H31N3O4	NSJHBAKZFARZIY-LBTNJELSSA-N	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@H]([C@H](CN(C2=O)C)OC)C)C	377.479		chebi:24995		lincs	LSM-17898;	;formula	C20H31N3O4
chebi:113975				(2R,3R)-8-(2-fluorophenyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C28H31F2N3O3	NAZKFJIDOIPBCY-MVYHEMRASA-N	495.562	InChI=1S/C28H31F2N3O3/c1-18-14-33(19(2)17-34)28(35)24-12-21(23-9-4-5-10-25(23)30)13-31-27(24)36-26(18)16-32(3)15-20-7-6-8-22(29)11-20/h4-13,18-19,26,34H,14-17H2,1-3H3/t18-,19+,26+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@H]1CN(C)CC4=CC(=CC=C4)F)[C@@H](C)CO				lincs	LSM-25407;	;formula	C28H31F2N3O3
chebi:96061				(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C28H39N3O5/c1-19-15-31(20(2)18-32)28(33)24-13-22(23-7-5-6-8-25(23)34-4)14-29-27(24)36-26(19)17-30(3)16-21-9-11-35-12-10-21/h5-8,13-14,19-21,26,32H,9-12,15-18H2,1-4H3/t19-,20-,26+/m0/s1	BVGZNQUUZDWJPB-CUVVAGTFSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	C28H39N3O5	497.627				lincs	LSM-7440;	;formula	C28H39N3O5
chebi:117228				3,5-diethyl-2-(3-hydroxypropylamino)-5-methyl-6H-benzo[h]quinazolin-4-one		InChI=1S/C20H27N3O2/c1-4-20(3)13-14-9-6-7-10-15(14)17-16(20)18(25)23(5-2)19(22-17)21-11-8-12-24/h6-7,9-10,24H,4-5,8,11-13H2,1-3H3,(H,21,22)	CCC1(CC2=CC=CC=C2C3=C1C(=O)N(C(=N3)NCCCO)CC)C	AORQFQRMBKGVPL-UHFFFAOYSA-N	341.448	C20H27N3O2				lincs	LSM-28677;	;formula	C20H27N3O2
chebi:89622				Indole-3-acetic-acid-O-glucuronide		BPTLUNCVRGWZSW-JHZZJYKESA-N	(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-(1H-indol-3-yl)acetyl]oxy}oxane-2-carboxylic acid	InChI=1S/C16H17NO8/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-4,6,11-14,16-17,19-21H,5H2,(H,22,23)/t11-,12-,13+,14-,16+/m0/s1	C1=CC=CC=2NC=C(C12)CC(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(O)=O)O)O)O)=O	C16H17NO8	351.309		chebi:24302		hmdb	HMDB60001;	;pmid	22827565;	;formula	C16H17NO8
chebi:99776				N-[(3,4-dichlorophenyl)methyl]-2-[(2R,5R,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide		IBEFNTNFDPOULD-CDHQVMDDSA-N	505.389	InChI=1S/C21H23Cl2FN2O5S/c22-17-7-1-13(9-18(17)23)11-25-21(28)10-15-4-8-19(20(12-27)31-15)26-32(29,30)16-5-2-14(24)3-6-16/h1-3,5-7,9,15,19-20,26-27H,4,8,10-12H2,(H,25,28)/t15-,19-,20-/m1/s1	C21H23Cl2FN2O5S	C1C[C@H]([C@H](O[C@H]1CC(=O)NCC2=CC(=C(C=C2)Cl)Cl)CO)NS(=O)(=O)C3=CC=C(C=C3)F				lincs	LSM-11155;	;formula	C21H23Cl2FN2O5S
chebi:101931				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[2-(1-piperidinyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		TZEAMANOEIDNTF-IPKWWJLYSA-N	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCCN5CCCCC5	599.788	C34H41N5O3S	InChI=1S/C34H41N5O3S/c1-34(2,3)43(42)39-23-28-21-29(33(41)36-15-18-38-16-5-4-6-17-38)37-32(31(28)30(39)14-19-40)27-9-7-8-26(20-27)25-12-10-24(22-35)11-13-25/h7-13,20-21,30,40H,4-6,14-19,23H2,1-3H3,(H,36,41)/t30-,43-/m0/s1		chebi:18379		lincs	LSM-13292;	;formula	C34H41N5O3S
chebi:31942				Oxapium iodide		Oxapium iodide	C22H34NO2.I				cas	6577-41-9;	;kegg	D01815;	;formula	C22H34NO2.I
chebi:92526				N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-5-thieno[3,2-b]pyrrolecarboxamide		LGJRYJGSSSDVJS-UHFFFAOYSA-N	CCOC1=C(C=C(C=C1)CCNC(=O)C2=CC3=C(N2CC4=CC=CC(=C4)C)C=CS3)OCC	462.606	C27H30N2O3S	InChI=1S/C27H30N2O3S/c1-4-31-24-10-9-20(16-25(24)32-5-2)11-13-28-27(30)23-17-26-22(12-14-33-26)29(23)18-21-8-6-7-19(3)15-21/h6-10,12,14-17H,4-5,11,13,18H2,1-3H3,(H,28,30)				lincs	LSM-2659;	;formula	C27H30N2O3S
chebi:101192				N-[(4S,7S,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2,2,2-trifluoroethanesulfonamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3	C26H40F3N3O5S	InChI=1S/C26H40F3N3O5S/c1-18-13-32(14-20-8-6-5-7-9-20)19(2)16-37-23-11-10-21(30-38(34,35)17-26(27,28)29)12-22(23)25(33)31(3)15-24(18)36-4/h10-12,18-20,24,30H,5-9,13-17H2,1-4H3/t18-,19-,24-/m0/s1	IQLGILJFFYEPBE-JXQFQVJHSA-N	563.675		chebi:24995		lincs	LSM-12561;	;formula	C26H40F3N3O5S
chebi:82537				Sudan Red 7B		VKWNTWQXVLKCSG-ZDXBJJIESA-N	C.I. Solvent Red 19	N-Ethyl-1-[2-[4-(2-phenyldiazenyl)phenyl]diazenyl]-2-naphthalenamine	C24H21N5	CCNc1ccc2ccccc2c1\\N=N\\c1ccc(cc1)\\N=N\\c1ccccc1	379.45700	InChI=1S/C24H21N5/c1-2-25-23-17-12-18-8-6-7-11-22(18)24(23)29-28-21-15-13-20(14-16-21)27-26-19-9-4-3-5-10-19/h3-17,25H,2H2,1H3/b27-26+,29-28+	Oil Violet				cas	6368-72-5;	;kegg	C19529;	;formula	C24H21N5
chebi:50240				pralidoxime mesylate		WWZYJJGFUIAWNW-UHFFFAOYSA-N	CS([O-])(=O)=O.C[n+]1ccccc1\\C=N\\O	InChI=1S/C7H8N2O.CH4O3S/c1-9-5-3-2-4-7(9)6-8-10;1-5(2,3)4/h2-6H,1H3;1H3,(H,2,3,4)	C7H9N2O.CH3SO3	2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium methanesulfonate	232.25796	C8H12N2SO4				cas	154-97-2;	;drugbank	DB00733;	;kegg	D05590;	;formula	C7H9N2O.CH3SO3	C8H12N2SO4
chebi:18069		chebi:1494	chebi:20006	chebi:11788	chebi:11552		8-phospho-3-deoxy-D-manno-oct-2-ulosonic acid		C8H15O11P	InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1	RTNBXJBOAIDPME-SHUUEZRQSA-N	318.17190	3-Deoxy-D-manno-octulosonate 8-phosphate	3-deoxy-8-O-phosphono-D-manno-oct-2-ulosonic acid	2-Dehydro-3-deoxy-D-octonate 8-phosphate	O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(O)=O				pdbechem	KD0;	;kegg	C04478;	;metacyc	KDO-8P;	;formula	C8H15O11P
chebi:60271				tellurium ion		Te				formula	Te
chebi:126640				[(1R,2aS,8bS)-1-(hydroxymethyl)-2-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(4-fluorophenyl)methanone		326.365	CN1[C@@H]2CN(C3=CC=CC=C3[C@@H]2[C@@H]1CO)C(=O)C4=CC=C(C=C4)F	InChI=1S/C19H19FN2O2/c1-21-16-10-22(19(24)12-6-8-13(20)9-7-12)15-5-3-2-4-14(15)18(16)17(21)11-23/h2-9,16-18,23H,10-11H2,1H3/t16-,17+,18+/m1/s1	C19H19FN2O2	YJFOHBYNLUUPSE-SQNIBIBYSA-N				lincs	LSM-38203;	;formula	C19H19FN2O2
chebi:94479				(2R)-2-acetamido-4-methylpentanoic acid		C8H15NO3	173.210	WXNXCEHXYPACJF-SSDOTTSWSA-N	InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m1/s1	CC(C)C[C@H](C(=O)O)NC(=O)C				lincs	LSM-5235;	;formula	C8H15NO3
chebi:28618		chebi:18930	chebi:536		1,4-dichlorobenzene		Clc1ccc(Cl)cc1	p-Dichlorbenzol	PDCB	PARA	1,4-dichlorobenzene	1,4-Dichlorobenzene	Paradichlorbenzol	p-chlorophenyl chloride	OCJBOOLMMGQPQU-UHFFFAOYSA-N	147.00136	C6H4Cl2	p-Dichlorobenzene	InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H	paradichlorobenzene		chebi:23697		wikipedia	1\,4-Dichlorobenzene;	;cas	106-46-7;	;kegg	C07092;	;hmdb	HMDB41971;	;formula	C6H4Cl2;	;gmelin	49722;	;um-bbd_compid	c0593;	;beilstein	1680023;	;patent	WO2010122925;	;pmid	17750169	10817668	23899931;	;reaxys	1680023
chebi:60090				7-hydroxyflavon-3-olate		Oc1cc([*])c2c(c1)oc(-c1cc([*])c([*])c([*])c1)c([O-])c2=O	249.19780	a 7-O-hydroxy-flavonol	C15H5O4R4				formula	C15H5O4R4
chebi:51284				1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate		242.12050	C6H11O8P	CC(=O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O	InChI=1S/C6H11O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h5-6,9-10H,2H2,1H3,(H2,11,12,13)/t5-,6-/m1/s1	1-deoxy-D-threo-hexo-2,5-diulose 6-(dihydrogen phosphate)	XBUYIELOLLPBOC-PHDIDXHHSA-N	6-Deoxy-5-ketofructose 1-phosphate	1-deoxy-6-O-phosphono-D-threo-hexo-2,5-diulose				kegg	C16848;	;formula	C6H11O8P
chebi:116494				3-hydroxy-3-[2-oxo-2-[4-(1-pyrrolyl)phenyl]ethyl]-1H-indol-2-one		C1=CC=C2C(=C1)C(C(=O)N2)(CC(=O)C3=CC=C(C=C3)N4C=CC=C4)O	332.353	InChI=1S/C20H16N2O3/c23-18(14-7-9-15(10-8-14)22-11-3-4-12-22)13-20(25)16-5-1-2-6-17(16)21-19(20)24/h1-12,25H,13H2,(H,21,24)	XCAPTWNBIYWLQS-UHFFFAOYSA-N	C20H16N2O3		chebi:76224		lincs	LSM-27949;	;formula	C20H16N2O3
chebi:36775				bornane-2,5-dione		166.21696	1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-dione	2,5-dioxocamphane	C10H14O2	UDIUFGIXIGLRSM-UHFFFAOYSA-N	InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3	2,5-Diketocamphane	bornane-2,5-dione	CC1(C)C2CC(=O)C1(C)CC2=O	2,5-diketocamphane				beilstein	1939221;	;kegg	C03037;	;formula	C10H14O2;	;lipid_maps_instance	LMPR0102120008;	;cas	4230-32-4;	;um-bbd_compid	c0409
chebi:92671				N-[(4-bromophenyl)methyl]-2-(5-methoxy-1H-indol-3-yl)ethanamine		359.260	COC1=CC2=C(C=C1)NC=C2CCNCC3=CC=C(C=C3)Br	C18H19BrN2O	XHLOUFPZLUULGI-UHFFFAOYSA-N	InChI=1S/C18H19BrN2O/c1-22-16-6-7-18-17(10-16)14(12-21-18)8-9-20-11-13-2-4-15(19)5-3-13/h2-7,10,12,20-21H,8-9,11H2,1H3				lincs	LSM-2840;	;formula	C18H19BrN2O
chebi:75335				4-nitroanthranilic acid		InChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)	Nc1cc(ccc1C(O)=O)[N+]([O-])=O	C7H6N2O4	182.13350	2-amino-4-nitrobenzoic acid	UEALKTCRMBVTFN-UHFFFAOYSA-N		chebi:22495	chebi:25553		cas	619-17-0;	;pmid	8851823	16097390	3328032	4024104	12799682;	;formula	C7H6N2O4;	;reaxys	785071
chebi:117373				2-[(1S,3R,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		UITZQDWRSZBATF-OITMPTDNSA-N	C1CC1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5	472.556	InChI=1S/C24H28N2O6S/c27-14-22-24-20(11-17(31-22)12-23(28)25-13-15-6-7-15)19-10-16(8-9-21(19)32-24)26-33(29,30)18-4-2-1-3-5-18/h1-5,8-10,15,17,20,22,24,26-27H,6-7,11-14H2,(H,25,28)/t17-,20-,22+,24+/m1/s1	C24H28N2O6S		chebi:35358		lincs	LSM-28822;	;formula	C24H28N2O6S
chebi:87701				(2E,5Z)-tetradecadienoyl-CoA(4-)		InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,14-15,22-24,28-30,34,45-46H,4-10,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b12-11-,15-14+/t24-,28-,29-,30+,34-/m1/s1	(2E,5Z)-tetradecadienoyl-CoA	2trans,5cis-tetradecadienoyl-coenzyme A(4-)	(2E,5Z)-tetradecadienoyl-coenzyme A(4-)	969.829	C35H54N7O17P3S	JVEFYXPCQBMMAA-ZMLWRGBOSA-J	S(C(=O)\\C=C\\C/C=C\\CCCCCCCC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O		chebi:58856	chebi:83139		metacyc	CPD0-1162;	;formula	C35H54N7O17P3S
chebi:356445				glycylglycine zwitterion		[NH3+]CC(=O)NCC([O-])=O	132.11790	YMAWOPBAYDPSLA-UHFFFAOYSA-N	[(ammonioacetyl)amino]acetate	C4H8N2O3	[(azaniumylacetyl)amino]acetate	InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)	glycylglycine		chebi:60466		pmid	14667225;	;formula	C4H8N2O3;	;metacyc	GLYCYLGLYCINE
chebi:100161				2-[(2S,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide		RVSYYJUWHXUHRD-IEZWGBDMSA-N	469.554	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@H](CC[C@H](O3)CC(=O)NCCOC)N(C2=O)C	C21H31N3O7S	InChI=1S/C21H31N3O7S/c1-4-32(27,28)23-14-5-8-18-16(11-14)21(26)24(2)17-7-6-15(31-19(17)13-30-18)12-20(25)22-9-10-29-3/h5,8,11,15,17,19,23H,4,6-7,9-10,12-13H2,1-3H3,(H,22,25)/t15-,17-,19-/m0/s1		chebi:35358		lincs	LSM-11538;	;formula	C21H31N3O7S
chebi:66137				kalimantacin C		CC(C\\C=C\\C=C/CCC(=C)CC(C)C\\C(C)=C\\C(O)=O)CC(=O)CC(O)CNC(=O)CC(C)OC(N)=O	VWVAAKIWHSCMIW-YHKKGOIFSA-N	534.68470	InChI=1S/C29H46N2O7/c1-20(13-22(3)14-23(4)16-28(35)36)11-9-7-6-8-10-12-21(2)15-25(32)18-26(33)19-31-27(34)17-24(5)38-29(30)37/h6-8,10,16,21-22,24,26,33H,1,9,11-15,17-19H2,2-5H3,(H2,30,37)(H,31,34)(H,35,36)/b7-6-,10-8+,23-16+	C29H46N2O7	(2E,10Z,12E)-20-{[3-(carbamoyloxy)butanoyl]amino}-19-hydroxy-3,5,15-trimethyl-7-methylidene-17-oxoicosa-2,10,12-trienoic acid		chebi:23003	chebi:29347	chebi:25384		reaxys	7523170;	;formula	C29H46N2O7;	;pmid	8621352
chebi:116145				N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-methyl-4-pyridinecarboxamide		C18H17N3O3	323.347	InChI=1S/C18H17N3O3/c1-21(18(23)12-5-7-19-8-6-12)11-14-9-13-10-15(24-2)3-4-16(13)20-17(14)22/h3-10H,11H2,1-2H3,(H,20,22)	YUMYPBDOPOHTHJ-UHFFFAOYSA-N	CN(CC1=CC2=C(C=CC(=C2)OC)NC1=O)C(=O)C3=CC=NC=C3				lincs	LSM-27601;	;formula	C18H17N3O3
chebi:128061				(6R,7R,8R)-7-[4-(1-cyclohexenyl)phenyl]-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C26H27FN2O3/c27-21-8-4-7-20(13-21)26(32)28-14-22-25(23(16-30)29(22)24(31)15-28)19-11-9-18(10-12-19)17-5-2-1-3-6-17/h4-5,7-13,22-23,25,30H,1-3,6,14-16H2/t22-,23-,25+/m0/s1	C26H27FN2O3	AWOAWKSUOZEGPG-SONWIMMPSA-N	434.504	C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC(=CC=C5)F				lincs	LSM-39617;	;formula	C26H27FN2O3
chebi:58999				2,4-dinitrobromobenzene		[O-][N+](=O)c1ccc(Br)c(c1)[N+]([O-])=O	DNBB	PBOPJYORIDJAFE-UHFFFAOYSA-N	InChI=1S/C6H3BrN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H	2-bromo-1,5-dinitrobenzene	1-bromo-2,4-dinitrobenzene	4-Bromo-1,3-dinitrobenzene	247.00300	2,4-Dinitrophenyl bromide	C6H3BrN2O4	o,p-Dinitrophenyl bromide				cas	584-48-5;	;beilstein	1113294;	;pmid	7449656	9062745	26022718;	;formula	C6H3BrN2O4;	;reaxys	1113294
chebi:90823				13-HPODE(1-)		C18H31O4	13-hydroperoxy-(9Z,11E)-octadecadienoate	(9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoate	311.437	JDSRHVWSAMTSSN-BSZOFBHHSA-M	C(CCCCCCC/C=C\\C=C\\C(CCCCC)OO)(=O)[O-]	InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,15-12+		chebi:76567	chebi:64012	chebi:57560		formula	C18H31O4
chebi:85534				cis-4-hydroxy-D-proline betaine		(+)-turicine	InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6-/m1/s1	C7H13NO3	(2R,4R)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate	turicine	cis-4-hydroxy-D-proline betaine	MUNWAHDYFVYIKH-PHDIDXHHSA-N	159.18300	C[N+]1(C)C[C@H](O)C[C@@H]1C([O-])=O		chebi:35681		cas	515-24-2;	;hmdb	HMDB29409;	;pmid	24056934	17582775;	;formula	C7H13NO3;	;reaxys	4136403
chebi:44692				phosphonoacetohydroxamic acid		(2-(Hydroxyamino)-2-oxoethyl)phosphonic acid	PHOSPHONOACETOHYDROXAMIC ACID	155.04650	LDKRAXXVBWHMRH-UHFFFAOYSA-N	C2H6NO5P	ONC(=O)CP(O)(O)=O	[2-(hydroxyamino)-2-oxoethyl]phosphonic acid	Phosphonoacetohydroxamate	Phosphonoacetohydroxamic Acid	InChI=1S/C2H6NO5P/c4-2(3-5)1-9(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)		chebi:24650		cas	89873-30-3;	;drugbank	DB03645;	;pdbechem	PAH;	;kegg	C05347;	;formula	C2H6NO5P
chebi:75173		chebi:75113		1-acyl-2-oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		C25H45O10PR	1-acyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphoglycerol(1-)	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OC[C@@H](O)CO	1-acyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)		chebi:64716		formula	C25H45O10PR
chebi:133474				desmethylnaproxen		6-O-Demethylnaproxen	(2S)-2-(6-hydroxynaphthalen-2-yl)propanoic acid	(S)-2-(6-hydroxy-2-naphthyl)propionic acid	(S)-2-(6-hydroxynaphthalen-2-yl)propanoic acid	216.233	(S)-6-Hydroxy-alpha-methyl-2-naphthaleneacetic acid	XWJUDDGELKXYNO-QMMMGPOBSA-N	InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16)/t8-/m0/s1	C13H12O3	C1=CC(=CC2=C1C=C(C=C2)[C@@H](C(=O)O)C)O		chebi:25384		cas	52079-10-4;	;pmid	3558575	1400768	16187975	2438972	1400763	8512758	8218967	7086653	1400803	16305588	712339	2566468	20006341;	;formula	C13H12O3;	;reaxys	8838512
chebi:110384				2-[(1R,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		C22H26N2O6S	InChI=1S/C22H26N2O6S/c1-24(2)21(26)12-15-11-18-17-10-14(23-31(27,28)16-6-4-3-5-7-16)8-9-19(17)30-22(18)20(13-25)29-15/h3-10,15,18,20,22-23,25H,11-13H2,1-2H3/t15-,18+,20+,22-/m0/s1	CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4	FIBNIYVZMCRVDE-NZIIXAFUSA-N	446.519		chebi:35358		lincs	LSM-21833;	;formula	C22H26N2O6S
chebi:35936				pent-4-enoic acid		Delta(4)-pentenoic acid	C5H8O2	OC(=O)CCC=C	HVAMZGADVCBITI-UHFFFAOYSA-N	allyl acetic acid	4-pentenoic acid	3-vinylpropionic acid	100.11582	4-Pentensaeure	Allylessigsaeure	allylacetic acid	pent-4-enoic acid	4-penten-1-oic acid	InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)	4-pentenic acid		chebi:25897		beilstein	1633696;	;formula	C5H8O2;	;lipid_maps_instance	LMFA01030007;	;cas	591-80-0;	;pmid	6712730	2730684	1936211;	;reaxys	1633696
chebi:31950				Oxyfedrine hydrochloride		Ildamen (TN)	Oxyfedrine hydrochloride	C19H23NO3.HCl				cas	16777-42-7;	;kegg	D01233;	;formula	C19H23NO3.HCl
chebi:110753				4-chloro-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C	C23H30ClN3O5S	JZMVFBXUMGVJNA-WJONJSRFSA-N	496.021	InChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-21-11-18(26-33(29,30)19-8-5-17(24)6-9-19)7-10-20(21)23(28)27(3)13-22(15)31-4/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16+,22+/m0/s1		chebi:24995		lincs	LSM-22197;	;formula	C23H30ClN3O5S
chebi:130430				(6R,7R,8R)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CNCC(=O)N4[C@H]3CO	InChI=1S/C18H22N2O2/c21-11-16-18(15-9-19-10-17(22)20(15)16)14-7-5-13(6-8-14)12-3-1-2-4-12/h3,5-8,15-16,18-19,21H,1-2,4,9-11H2/t15-,16-,18+/m0/s1	C18H22N2O2	298.380	BAFUBLVGEUEBCN-XYJFISCASA-N				lincs	LSM-41979;	;formula	C18H22N2O2
chebi:110590				1-[(4R,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C28H39N5O5	InChI=1S/C28H39N5O5/c1-19-15-33(26(34)17-31(3)4)20(2)18-38-24-13-12-22(30-28(36)29-21-10-8-7-9-11-21)14-23(24)27(35)32(5)16-25(19)37-6/h7-14,19-20,25H,15-18H2,1-6H3,(H2,29,30,36)/t19-,20-,25-/m1/s1	XWLPDPDFVWQKHJ-UMEGOILYSA-N	525.641	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C		chebi:24995		lincs	LSM-22035;	;formula	C28H39N5O5
chebi:58337				5,10-(methanylylidene)tetrahydromethanopterin(2-)		5,10-(methanylylidene)tetrahydromethanopterin dianion	5,10-methenyl-5,6,7,8-tetrahydromethanopterin	C31H41N6O16P	784.66160	1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]phenyl}-1-deoxy-5-O-[5-O-({[(1S)-1,3-dicarboxylatopropyl]oxy}phosphinato)-alpha-D-ribofuranosyl]-D-ribitol	InChI=1S/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,12-14,17-20,22,24-26,30,38-39,42-44H,7-11H2,1-2H3,(H6-,32,33,34,35,40,41,45,46,47,48,49)/p-2/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1	RANKJVUGLXUXOL-CAFBYHECSA-L	[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3[N+]1=CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1		chebi:28965		formula	C31H41N6O16P
chebi:114729				2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]thio]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide		CC1=CC=C(C=C1)NC2=NN=C(S2)SCC(=O)NC3=CC(=CC=C3)S(=O)(=O)NC4=NCCCCC4	C23H26N6O3S3	InChI=1S/C23H26N6O3S3/c1-16-9-11-17(12-10-16)26-22-27-28-23(34-22)33-15-21(30)25-18-6-5-7-19(14-18)35(31,32)29-20-8-3-2-4-13-24-20/h5-7,9-12,14H,2-4,8,13,15H2,1H3,(H,24,29)(H,25,30)(H,26,27)	NQERPKGESVOKTF-UHFFFAOYSA-N	530.690		chebi:35358		lincs	LSM-26191;	;formula	C23H26N6O3S3
chebi:84542				2-demethylmenaquinol-9		demethylmenaquinol-9	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(O)c2ccccc2c1O	C55H80O2	2-demethylmenaquinol-9	InChI=1S/C55H80O2/c1-42(2)21-13-22-43(3)23-14-24-44(4)25-15-26-45(5)27-16-28-46(6)29-17-30-47(7)31-18-32-48(8)33-19-34-49(9)35-20-36-50(10)39-40-51-41-54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,23,25,27,29,31,33,35,37-39,41,56-57H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-39+	773.22250	DMKH2-9	WJUVWMHFGHNQJZ-RNFPTGGASA-N	2-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]naphthalene-1,4-diol		chebi:55437		pmid	7022156;	;formula	C55H80O2;	;metacyc	CPD-12118
chebi:40658				N-[3-(dimethylamino)propyl]-2-(\{[4-(\{[4-(formylamino)-1-methyl-1H-pyrrol-2-yl]carbonyl\}amino)-1-methyl-1H-pyrrol-2-yl]carbonyl\}amino)-5-(1-methylethyl)-1,3-thiazole-4-carboxamide		C25H34N8O4S	N-[3-(dimethylamino)propyl]-2-({[4-({[4-(formylamino)-1-methyl-1H-pyrrol-2-yl]carbonyl}amino)-1-methyl-1H-pyrrol-2-yl]carbonyl}amino)-5-(1-methylethyl)-1,3-thiazole-4-carboxamide	542.65498	N-[3-(DIMETHYLAMINO)PROPYL]-2-({[4-({[4-(FORMYLAMINO)-1-METHYL-1H-PYRROL-2-YL]CARBONYL}AMINO)-1-METHYL-1H-PYRROL-2-YL]CARBONYL}AMINO)-5-ISOPROPYL-1,3-THIAZOLE-4-CARBOXAMIDE		chebi:48890		pdbechem	AIK;	;formula	C25H34N8O4S
chebi:72195				phosphatidylserine O-36:5(1-)		PS O-36:5	phosphatidylserine(O-36:5)	767.0041	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	C42H73NO9P	PS(O-36:5)		chebi:68490		formula	C42H73NO9P
chebi:105185				N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3OC)O[C@@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@@H](C)CO	MIOBFWIJYZOKSQ-LRZFZUCMSA-N	571.622	InChI=1S/C32H33N3O7/c1-20-16-35(21(2)18-36)32(38)25-13-22(9-10-23-7-5-6-8-26(23)39-4)15-33-30(25)42-29(20)17-34(3)31(37)24-11-12-27-28(14-24)41-19-40-27/h5-8,11-15,20-21,29,36H,16-19H2,1-4H3/t20-,21-,29+/m0/s1	C32H33N3O7				lincs	LSM-16548;	;formula	C32H33N3O7
chebi:97886				(4R,7S,8R)-14-(cyclopropanecarbonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		InChI=1S/C25H38N4O5/c1-15(2)26-25(32)29-12-16(3)22(33-6)13-28(5)24(31)20-11-19(27-23(30)18-7-8-18)9-10-21(20)34-14-17(29)4/h9-11,15-18,22H,7-8,12-14H2,1-6H3,(H,26,32)(H,27,30)/t16-,17+,22-/m0/s1	474.594	C25H38N4O5	CYXOTKWKLUXHGN-JKSBSHDWSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C		chebi:24995		lincs	LSM-9265;	;formula	C25H38N4O5
chebi:34004				(6R,7S)-6,7-Epoxyoctadecanoic acid		InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-17(21-16)14-11-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17+/m0/s1	(6R,7S)-6,7-Epoxyoctadecanoic acid	C18H34O3	CCCCCCCCCCC[C@@H]1O[C@@H]1CCCCC(O)=O	298.461	PVMIAUUBHIBDJY-DLBZAZTESA-N	6R,7S-Epoxy-octadecanoate	6R,7S-Epoxy-octadecanoic acid		chebi:59554		kegg	C13791;	;formula	C18H34O3
chebi:77675				epoxyqueuine(1+)		JSGKREWPBLKPCZ-OKNNCHMLSA-O	294.28600	InChI=1S/C12H15N5O4/c13-12-16-10-4(11(20)17-12)3(2-15-10)1-14-5-6(18)7(19)9-8(5)21-9/h2,5-9,14,18-19H,1H2,(H4,13,15,16,17,20)/p+1/t5-,6-,7-,8-,9+/m1/s1	(1R,2R,3R,4R,5S)-N-[(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-3,4-dihydroxy-6-oxabicyclo[3.1.0]hexan-2-aminium	epoxyqueuine	C12H16N5O4	Nc1nc2[nH]cc(C[NH2+][C@H]3[C@H]4O[C@H]4[C@H](O)[C@@H]3O)c2c(=O)[nH]1				formula	C12H16N5O4
chebi:121826				2-imino-10-methyl-N-[2-(4-morpholinyl)ethyl]-5-oxo-1-(3-pyridinylmethyl)-3-dipyrido[3,4-c:1',2'-f]pyrimidinecarboxamide		CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CN=CC=C4)C(=O)NCCN5CCOCC5	InChI=1S/C25H27N7O3/c1-17-4-3-8-31-22(17)29-23-20(25(31)34)14-19(21(26)32(23)16-18-5-2-6-27-15-18)24(33)28-7-9-30-10-12-35-13-11-30/h2-6,8,14-15,26H,7,9-13,16H2,1H3,(H,28,33)	C25H27N7O3	SUJXYFPBVPQZKX-UHFFFAOYSA-N	473.528				lincs	LSM-33269;	;formula	C25H27N7O3
chebi:22634				arsenoacetic acid		VYEDANBZSYIKMV-UHFFFAOYSA-N	InChI=1S/C4H6As2O4/c7-3(8)1-5-6-2-4(9)10/h1-2H2,(H,7,8)(H,9,10)	C4H6As2O4	2,2'-(E)-diarsene-1,2-diyldiacetic acid	arsenoacetic acid	2,2'-(1,2-diarsenediyl)bisacetic acid	267.93124	OC(=O)C\\[As]=[As]\\CC(O)=O				cas	544-27-4;	;formula	C4H6As2O4
chebi:15688		chebi:11831	chebi:2397	chebi:22181	chebi:13707		acetoin		C4H8O2	2-Hydroxy-3-butanone	3-Hydroxybutan-2-one	Acetyl methyl carbinol	Acetoin	88.10512	acetoin	ROWKJAVDOGWPAT-UHFFFAOYSA-N	Dimethylketol	(S)-2-Acetoin	InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3	3-hydroxybutan-2-one	CC(O)C(C)=O	2-Acetoin	3-Hydroxy-2-butanone	2,3-Butanolone	1-Hydroxyethyl methyl ketone	gamma-Hydroxy-beta-oxobutane		chebi:51867	chebi:35681		cas	513-86-0;	;drugbank	DB02788;	;kegg	C01769	C00466;	;formula	C4H8O2
chebi:66728				Pelagiomicin A		3-Hydroxy-L-valine (6-carboxy-4-methoxy-1-phenazinyl)methyl ester	C20H21N3O6	SFUOAUKIPVZJLK-QGZVFWFLSA-N	COc1ccc(COC(=O)[C@@H](N)C(C)(C)O)c2nc3cccc(C(O)=O)c3nc12	InChI=1S/C20H21N3O6/c1-20(2,27)17(21)19(26)29-9-10-7-8-13(28-3)16-14(10)22-12-6-4-5-11(18(24)25)15(12)23-16/h4-8,17,27H,9,21H2,1-3H3,(H,24,25)/t17-/m1/s1	6-[[(2S)-2-amino-3-hydroxy-3-methylbutanoyl]oxymethyl]-9-methoxyphenazine-1-carboxylic acid	399.39720				cas	173485-80-8;	;pmid	9066759;	;formula	C20H21N3O6
chebi:68694				(22E,24R)-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetrol		C28H46O4	446.66240	24alpha-methylcholesta-7,22E-diene-3beta,5alpha,6beta,9alpha-tetraol	NYMHFYDQBMRBMB-IUMXJWHTSA-N	9-hydroxycerevisterol	InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,24+,25+,26+,27+,28-/m0/s1	CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C	(3beta,5alpha,6beta,22E)-ergosta-7,22-diene-3,5,6,9-tetrol		chebi:35348		chemspider	10474724;	;reaxys	5148815;	;formula	C28H46O4;	;pmid	19427327
chebi:116100				2-[2-[2-(3-fluorophenyl)-4-thiazolyl]ethyl]isoindole-1,3-dione		InChI=1S/C19H13FN2O2S/c20-13-5-3-4-12(10-13)17-21-14(11-25-17)8-9-22-18(23)15-6-1-2-7-16(15)19(22)24/h1-7,10-11H,8-9H2	C19H13FN2O2S	352.384	YTGSAHLSZMMNRT-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=O)N(C2=O)CCC3=CSC(=N3)C4=CC(=CC=C4)F		chebi:82851		lincs	LSM-27556;	;formula	C19H13FN2O2S
chebi:50877				tungsten disulfide nanotube		S2W	WS2 nanotube		chebi:30521		formula	S2W
chebi:126284				[(3aR,4R,9bR)-1-(2-fluorophenyl)sulfonyl-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		InChI=1S/C26H27FN2O4S/c1-28-23-11-10-18(17-6-5-7-19(14-17)33-2)15-21(23)26-20(24(28)16-30)12-13-29(26)34(31,32)25-9-4-3-8-22(25)27/h3-11,14-15,20,24,26,30H,12-13,16H2,1-2H3/t20-,24+,26-/m1/s1	CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CC(=CC=C4)OC)S(=O)(=O)C5=CC=CC=C5F)CO	C26H27FN2O4S	OQGGSWBKNXINQW-UGIARPQZSA-N	482.569				lincs	LSM-37850;	;formula	C26H27FN2O4S
chebi:50035				alpha-phellandrene		136.23404	CC(C)C1CC=C(C)C=C1	p-mentha-1,5-diene	2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene	alpha-Phellandren	2-methyl-5-isopropyl-1,3-cyclohexadiene	4-isopropyl-1-methyl-1,5-cyclohexadiene	OGLDWXZKYODSOB-UHFFFAOYSA-N	5-isopropyl-2-methylcyclohexa-1,3-diene	menthadiene	1-isopropyl-4-methyl-2,4-cyclohexadiene	5-isopropyl-2-methyl-1,3-cyclohexadiene	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3	1-methyl-4-isopropyl-1,5-cyclohexadiene	dihydro-p-cymene	alpha-fellandrene	2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene	C10H16		chebi:50034		beilstein	1280394;	;hmdb	HMDB35850;	;formula	C10H16;	;cas	99-83-2;	;reaxys	1280394;	;metacyc	CPD-12226;	;pmid	24292586	24427963	23738471	22428261
chebi:110617				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		FSHTZNFJOZLSSX-STXHMFSFSA-N	InChI=1S/C22H32F3N3O4/c1-14-11-28(9-8-22(23,24)25)15(2)13-32-19-10-17(26-16(3)29)6-7-18(19)21(30)27(4)12-20(14)31-5/h6-7,10,14-15,20H,8-9,11-13H2,1-5H3,(H,26,29)/t14-,15-,20-/m1/s1	459.503	C22H32F3N3O4	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F		chebi:24995		lincs	LSM-22062;	;formula	C22H32F3N3O4
chebi:92298				(8R)-7-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,13,14-triol		HLRBSTGXOFUEHW-OAHLLOKOSA-N	InChI=1S/C19H21NO3/c1-2-6-20-7-5-12-8-13(21)10-14-17(12)15(20)9-11-3-4-16(22)19(23)18(11)14/h3-4,8,10,15,21-23H,2,5-7,9H2,1H3/t15-/m1/s1	C19H21NO3	311.376	CCCN1CCC2=C3[C@H]1CC4=C(C3=CC(=C2)O)C(=C(C=C4)O)O				lincs	LSM-2361;	;formula	C19H21NO3
chebi:24578				hexenal				chebi:61870		
chebi:123718				N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		InChI=1S/C30H49N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23+,28+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C	531.728	VTJNXDUZLOWMHH-TUEWKVEFSA-N	C30H49N3O5		chebi:24995		lincs	LSM-35160;	;formula	C30H49N3O5
chebi:117316				2-[(1R,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C21H22FNO7S	451.467	InChI=1S/C21H22FNO7S/c1-28-20(25)10-14-9-17-16-8-13(4-7-18(16)30-21(17)19(11-24)29-14)23-31(26,27)15-5-2-12(22)3-6-15/h2-8,14,17,19,21,23-24H,9-11H2,1H3/t14-,17-,19-,21+/m1/s1	KRPAMDJISYPLOJ-QTRJSKNGSA-N	COC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F		chebi:35358		lincs	LSM-28765;	;formula	C21H22FNO7S
chebi:117076				4-chloro-N-[1-[[5-(ethylthio)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide		398.933	C16H19ClN4O2S2	ZGIHZAVRVCNZBL-UHFFFAOYSA-N	CCSC1=NN=C(S1)NC(=O)C(C(C)C)NC(=O)C2=CC=C(C=C2)Cl	InChI=1S/C16H19ClN4O2S2/c1-4-24-16-21-20-15(25-16)19-14(23)12(9(2)3)18-13(22)10-5-7-11(17)8-6-10/h5-9,12H,4H2,1-3H3,(H,18,22)(H,19,20,23)		chebi:16180		lincs	LSM-28523;	;formula	C16H19ClN4O2S2
chebi:128587				1-cyclohexyl-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		NHGHJDDGJPIKGB-GNMOFYLKSA-N	590.678	InChI=1S/C31H41F3N4O4/c1-20-16-38(21(2)19-39)29(40)25-10-7-11-26(36-30(41)35-24-8-5-4-6-9-24)28(25)42-27(20)18-37(3)17-22-12-14-23(15-13-22)31(32,33)34/h7,10-15,20-21,24,27,39H,4-6,8-9,16-19H2,1-3H3,(H2,35,36,41)/t20-,21-,27+/m1/s1	C31H41F3N4O4	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO				lincs	LSM-40141;	;formula	C31H41F3N4O4
chebi:125299				LSM-36770		C27H31ClN2O4	C[C@H]1[C@H](OC(=O)CCC=CC[C@H](C(=O)N1C)CC(=O)NCC2=CC=C(C=C2)Cl)C3=CC=CC=C3	483.000	VHDCLXBXMSVMBZ-NHZRIVAWSA-N	InChI=1S/C27H31ClN2O4/c1-19-26(21-9-5-3-6-10-21)34-25(32)12-8-4-7-11-22(27(33)30(19)2)17-24(31)29-18-20-13-15-23(28)16-14-20/h3-7,9-10,13-16,19,22,26H,8,11-12,17-18H2,1-2H3,(H,29,31)/t19-,22-,26-/m0/s1		chebi:24995		lincs	LSM-36770;	;formula	C27H31ClN2O4
chebi:18152		chebi:7053	chebi:14636	chebi:44341		myricetin		InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H	3,3',4',5,5',7-Hexahydroxyflavone	Myricetol	C15H10O8	3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one	3,5,7,3',4',5'-Hexahydroxyflavone	318.23510	Myricetin	Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O	IKMDFBPHZNJCSN-UHFFFAOYSA-N	Cannabiscetin		chebi:52267		wikipedia	Myricetin;	;lincs	LSM-2957;	;kegg	C10107;	;formula	C15H10O8;	;lipid_maps_instance	LMPK12110001;	;beilstein	332331;	;metacyc	MYRICETIN;	;knapsack	C00001071;	;pmid	19778600	23265454	23232835	19407970	23099505	22482362;	;cas	529-44-2;	;pdbechem	MYC;	;hmdb	HMDB02755;	;drugbank	DB02375;	;reaxys	332331
chebi:103317				LSM-14661		USKAOISCUCDLDP-KZKAQZJJSA-N	C25H30FN3O3	CCCN1[C@H]2CN3C(=CC=C(C3=O)C=CC)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCC4=CC=C(C=C4)F	InChI=1S/C25H30FN3O3/c1-3-5-17-8-11-20-23-22(24(31)27-13-16-6-9-18(26)10-7-16)19(15-30)21(28(23)12-4-2)14-29(20)25(17)32/h3,5-11,19,21-23,30H,4,12-15H2,1-2H3,(H,27,31)/t19-,21-,22+,23+/m0/s1	439.523		chebi:46770		lincs	LSM-14661;	;formula	C25H30FN3O3
chebi:72352				phosphatidylethanolamine 31:1		phosphatidylethanolamine(31:1)	675.9167	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PE 31:1	PE(31:1)	C36H70NO8P		chebi:64612		formula	C36H70NO8P
chebi:33384				L-serine zwitterion		MTCFGRXMJLQNBG-REOHCLBHSA-N	105.09262	L-serine	[NH3+][C@@H](CO)C([O-])=O	(2S)-2-ammonio-3-hydroxypropanoate	InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1	L-serine zwitterion	C3H7NO3		chebi:35243		metacyc	SER;	;formula	C3H7NO3
chebi:30133				hydridoaluminium		hydridoaluminium	InChI=1S/Al.H	HAl	SPRIOUNJHPCKPV-UHFFFAOYSA-N	aluminium monohydride	aluminum hydride	lambda(1)-alumane	[AlH]	[Al][H]	AlH	27.98948				cas	13967-22-1;	;formula	HAl
chebi:97211				(2S,3S,3aR,9bR)-N-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C26H26ClN3O4/c1-34-22-9-5-3-7-16(22)17-10-11-21-23-18(13-30(21)26(17)33)19(14-31)24(29-23)25(32)28-12-15-6-2-4-8-20(15)27/h2-11,18-19,23-24,29,31H,12-14H2,1H3,(H,28,32)/t18-,19-,23+,24-/m0/s1	COC1=CC=CC=C1C2=CC=C3[C@H]4[C@@H](CN3C2=O)[C@@H]([C@H](N4)C(=O)NCC5=CC=CC=C5Cl)CO	HIRFHYYIFOJILK-TWXAQOBRSA-N	C26H26ClN3O4	479.956				lincs	LSM-8590;	;formula	C26H26ClN3O4
chebi:98968				N-(cyclohexylmethyl)-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(1-methyl-4-imidazolyl)sulfonylamino]-2-oxanyl]acetamide		VHNINRJVEBHVBF-ZACQAIPSSA-N	428.548	InChI=1S/C19H32N4O5S/c1-23-11-19(21-13-23)29(26,27)22-16-8-7-15(28-17(16)12-24)9-18(25)20-10-14-5-3-2-4-6-14/h11,13-17,22,24H,2-10,12H2,1H3,(H,20,25)/t15-,16-,17+/m1/s1	C19H32N4O5S	CN1C=C(N=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCC3CCCCC3				lincs	LSM-10347;	;formula	C19H32N4O5S
chebi:36100				(S)-isoflavan		C1Oc2ccccc2C[C@H]1c1ccccc1	210.27106	(3S)-3-phenylchromane	InChI=1S/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2/t14-/m1/s1	NNQSGBRGJHSRFN-CQSZACIVSA-N	C15H14O		chebi:38740		beilstein	1426524;	;reaxys	1426524;	;formula	C15H14O
chebi:68260				13-hydroxyplatencinic acid methyl ester		C18H24O4	SFPJDANZIPLSTD-ASZYTAPTSA-N	methyl 3-[(2R,4aR,8S,8aR,9R)-9-hydroxy-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoate	304.38080	[H][C@@]12C[C@@H](O)[C@]3(CC1=C)C=CC(=O)[C@@](C)(CCC(=O)OC)[C@]3([H])C2	InChI=1S/C18H24O4/c1-11-10-18-7-4-14(19)17(2,6-5-16(21)22-3)13(18)8-12(11)9-15(18)20/h4,7,12-13,15,20H,1,5-6,8-10H2,2-3H3/t12-,13+,15-,17+,18+/m1/s1		chebi:3992	chebi:35681	chebi:25248		pmid	21214253;	;formula	C18H24O4
chebi:115690				1-[3-(2-furanyl)-7-(2-furanylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)thio]ethanone		XSOOYTWLQLUBLV-UHFFFAOYSA-N	C21H21N5O3S	423.490	CN1C=NN=C1SCC(=O)N2C(C3CCCC(=CC4=CC=CO4)C3=N2)C5=CC=CO5	InChI=1S/C21H21N5O3S/c1-25-13-22-23-21(25)30-12-18(27)26-20(17-8-4-10-29-17)16-7-2-5-14(19(16)24-26)11-15-6-3-9-28-15/h3-4,6,8-11,13,16,20H,2,5,7,12H2,1H3		chebi:35683		lincs	LSM-27147;	;formula	C21H21N5O3S
chebi:105412				acetic acid [1-[(3-nitrophenyl)-(1-oxopentylamino)methyl]-2-naphthalenyl] ester		InChI=1S/C24H24N2O5/c1-3-4-12-22(28)25-24(18-9-7-10-19(15-18)26(29)30)23-20-11-6-5-8-17(20)13-14-21(23)31-16(2)27/h5-11,13-15,24H,3-4,12H2,1-2H3,(H,25,28)	CCCCC(=O)NC(C1=CC(=CC=C1)[N+](=O)[O-])C2=C(C=CC3=CC=CC=C32)OC(=O)C	FPXPKGRYWPJFTD-UHFFFAOYSA-N	C24H24N2O5	420.459				lincs	LSM-16775;	;formula	C24H24N2O5
chebi:126818				1-[[(2R,3S)-8-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C29H33FN4O6S	JVHWMDYUDFIPKY-VKIDHGPPSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	584.661	InChI=1S/C29H33FN4O6S/c1-19-16-34(20(2)18-35)28(36)25-15-23(32-41(38,39)24-7-5-4-6-8-24)13-14-26(25)40-27(19)17-33(3)29(37)31-22-11-9-21(30)10-12-22/h4-15,19-20,27,32,35H,16-18H2,1-3H3,(H,31,37)/t19-,20+,27-/m0/s1		chebi:35358		lincs	LSM-38381;	;formula	C29H33FN4O6S
chebi:130717				(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C27H35FN4O3/c1-19-15-32(20(2)18-33)27(34)23-13-21(9-8-12-30(3)4)14-29-26(23)35-25(19)17-31(5)16-22-10-6-7-11-24(22)28/h6-7,10-11,13-14,19-20,25,33H,12,15-18H2,1-5H3/t19-,20+,25-/m1/s1	482.591	C27H35FN4O3	VFKJMYCCVOFSSP-OHUGHZGNSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC=CC=C3F)[C@@H](C)CO				lincs	LSM-42266;	;formula	C27H35FN4O3
chebi:127397				LSM-38955		415.484	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)11-10-16-8-9-18(28-4)19(30-16)13-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16-,18+,19-/m1/s1	C[C@@H]1C(=O)N(CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	HLSMAPUQSFTYPM-SKWUIDRYSA-N	C22H29N3O5		chebi:24995		lincs	LSM-38955;	;formula	C22H29N3O5
chebi:82005				Spiramycin III		InChI=1S/C46H78N2O15/c1-13-35(50)60-34-24-36(51)56-27(3)17-15-14-16-18-33(61-37-20-19-32(47(8)9)28(4)57-37)26(2)23-31(21-22-49)42(43(34)55-12)63-45-40(52)39(48(10)11)41(29(5)59-45)62-38-25-46(7,54)44(53)30(6)58-38/h14-16,18,22,26-34,37-45,52-54H,13,17,19-21,23-25H2,1-12H3/b15-14+,18-16+/t26-,27-,28-,29-,30+,31+,32+,33+,34-,37+,38+,39-,40-,41-,42+,43+,44+,45+,46-/m1/s1	C46H78N2O15	CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C\\C=C\\C=C\\[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@H]1OC	899.11590	HSZLKTCKAYXVBX-LYIMTGTFSA-N				cas	24916-52-7;	;kegg	C18844;	;formula	C46H78N2O15
chebi:66746				phomacin A		431.56500	C25H37NO5	InChI=1S/C25H37NO5/c1-13(2)9-19-22-17(6)15(4)12-18-11-14(3)10-16(5)23(29)20(27)7-8-21(28)31-25(18,22)24(30)26-19/h7-8,11-13,16-20,22-23,27,29H,9-10H2,1-6H3,(H,26,30)/b8-7-,14-11+/t16-,17+,18-,19-,20+,22-,23-,25+/m0/s1	[H][C@]12C=C(C)[C@@H](C)[C@@]3([H])[C@H](CC(C)C)NC(=O)[C@@]13OC(=O)\\C=C/[C@@H](O)[C@@H](O)[C@@H](C)C\\C(C)=C\\2	CTCWWHNYPVOMQP-WXZOGCPCSA-N	(3Z,5R,6S,7S,9E,10aS,13S,13aS,14S,16aR)-5,6-dihydroxy-7,9,12,13-tetramethyl-14-(2-methylpropyl)-6,7,8,10a,13,13a,14,15-octahydro-2H-oxacyclododecino[2,3-d]isoindole-2,16(5H)-dione		chebi:25105		pmid	11671521;	;formula	C25H37NO5
chebi:98345				LSM-9724		QELHGDMSGADVOM-IHMCZWCLSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)[C@@H](C)CO	InChI=1S/C31H36N2O5/c1-21-16-33(22(2)19-34)30(35)28-14-7-6-13-27(28)26-12-5-4-10-25(26)20-38-29(21)18-32(3)17-23-9-8-11-24(15-23)31(36)37/h4-15,21-22,29,34H,16-20H2,1-3H3,(H,36,37)/t21-,22-,29+/m0/s1	516.629	C31H36N2O5		chebi:22723		lincs	LSM-9724;	;formula	C31H36N2O5
chebi:33794				tRNA(fMet)		formylmethionine tRNA	transfer RNA-fMet		chebi:17843		
chebi:3484				Cefclidin		JUVHVMCKLDZLGN-TVNFHGJBSA-N	C21H26N8O6S2	Cefclidin	CO\\N=C(/C(=O)N[C@H]1[C@H]2SCC(C[N+]34CCC(CC3)(CC4)C(N)=O)=C(N2C1=O)C([O-])=O)c1nsc(N)n1	InChI=1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)/b26-11-/t12-,17-,21?,29?/m1/s1	550.614		chebi:23066		cas	105239-91-6;	;kegg	C11202;	;formula	C21H26N8O6S2
chebi:122301				N-cyclohexyl-2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[oxo(propylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C18H31N3O4/c1-2-10-19-18(24)21-15-9-8-14(25-16(15)12-22)11-17(23)20-13-6-4-3-5-7-13/h8-9,13-16,22H,2-7,10-12H2,1H3,(H,20,23)(H2,19,21,24)/t14-,15-,16+/m1/s1	CCCNC(=O)N[C@@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NC2CCCCC2	353.457	KRKFLLVHIFIBNR-OAGGEKHMSA-N	C18H31N3O4				lincs	LSM-33744;	;formula	C18H31N3O4
chebi:65777				2',4'-dihydroxy-3'-(2-hydroxy benzyl)-6'-methoxy chalcone		(2E)-1-[2,4-dihydroxy-3-(2-hydroxybenzyl)-6-methoxyphenyl]-3-phenylprop-2-en-1-one	COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)\\C=C\\c1ccccc1	InChI=1S/C23H20O5/c1-28-21-14-20(26)17(13-16-9-5-6-10-18(16)24)23(27)22(21)19(25)12-11-15-7-3-2-4-8-15/h2-12,14,24,26-27H,13H2,1H3/b12-11+	376.40190	IVKGLRZLTNXWKF-VAWYXSNFSA-N	C23H20O5		chebi:23086		reaxys	4564762;	;formula	C23H20O5;	;pmid	16833018
chebi:110191				5-[2-chloro-6-[(3-iodophenyl)methylamino]-9-purinyl]-3,4-dihydroxy-N-methyl-2-oxolanecarboxamide		CNC(=O)C1C(C(C(O1)N2C=NC3=C2N=C(N=C3NCC4=CC(=CC=C4)I)Cl)O)O	544.731	InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)	IPSYPUKKXMNCNQ-UHFFFAOYSA-N	C18H18ClIN6O4		chebi:26394		lincs	LSM-21638;	;formula	C18H18ClIN6O4
chebi:108300				5-[[2,3-dihydro-1,4-benzodioxin-3-yl(oxo)methyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester		UAFXNQFVBUJRNR-UHFFFAOYSA-N	371.342	InChI=1S/C19H17NO7/c1-24-18(22)11-7-12(19(23)25-2)9-13(8-11)20-17(21)16-10-26-14-5-3-4-6-15(14)27-16/h3-9,16H,10H2,1-2H3,(H,20,21)	COC(=O)C1=CC(=CC(=C1)NC(=O)C2COC3=CC=CC=C3O2)C(=O)OC	C19H17NO7		chebi:48470		lincs	LSM-19677;	;formula	C19H17NO7
chebi:120166				2-(dimethylamino)-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]acetamide		C21H31N5O4	417.503	KWVYROQUXUCXNL-QRFRQXIXSA-N	CN(C)CC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CCN2C=C(N=N2)C3=CC(=CC=C3)OC	InChI=1S/C21H31N5O4/c1-25(2)13-21(28)22-18-8-7-16(30-20(18)14-27)9-10-26-12-19(23-24-26)15-5-4-6-17(11-15)29-3/h4-6,11-12,16,18,20,27H,7-10,13-14H2,1-3H3,(H,22,28)/t16-,18-,20-/m0/s1		chebi:22475		lincs	LSM-31609;	;formula	C21H31N5O4
chebi:88996				DG(20:0/16:1(9Z)/0:0)		Diacylglycerol	DAG(20:0/16:1n7)	DAG(36:1)	Diglyceride	(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropyl icosanoate	DG(20:0/16:1)	DG(20:0/16:1n7)	Diacylglycerol(20:0/16:1n7)	DG(20:0/16:1w7)	Diacylglycerol(36:1)	OFVNPHOCWHIKHI-KDKAWYBRSA-N	C39H74O5	DG(36:1)	DAG(20:0/16:1)	C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])O	1-Arachidonyl-2-palmitoleoyl-sn-glycerol	Diacylglycerol(20:0/16:1)	Diacylglycerol(20:0/16:1w7)	InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h14,16,37,40H,3-13,15,17-36H2,1-2H3/b16-14-/t37-/m0/s1	DAG(20:0/16:1w7)	623.003		chebi:18035		hmdb	HMDB07360;	;pmid	20671299;	;formula	C39H74O5
chebi:15532		chebi:9475	chebi:52969	chebi:15218	chebi:26898	chebi:14637		myristoyl-CoA		Myristoyl-CoA	n-C14:0-CoA	3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(tetradecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)	C35H62N7O17P3S	n-C14:0-coenzyme A	InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1	Tetradecanoyl-CoA	977.89104	DUAFKXOFBZQTQE-QSGBVPJFSA-N	S-tetradecanoyl-coenzyme A	CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:33184	chebi:85348		pdbechem	MYA;	;kegg	C02593;	;hmdb	HMDB01521;	;formula	C35H62N7O17P3S;	;lipid_maps_instance	LMFA07050008;	;cas	3130-72-1;	;drugbank	DB02180;	;pmid	17716801	21266575	8444867	19782157	20920594	15212474;	;reaxys	8033632
chebi:118388				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-3-methoxybenzenesulfonamide		502.585	InChI=1S/C24H30N4O6S/c1-32-18-6-5-7-19(14-18)35(30,31)26-21-11-10-17(34-24(21)16-29)12-13-28-15-22(25-27-28)20-8-3-4-9-23(20)33-2/h3-9,14-15,17,21,24,26,29H,10-13,16H2,1-2H3/t17-,21-,24-/m1/s1	COC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCN3C=C(N=N3)C4=CC=CC=C4OC	MKOAEKBYEUHALQ-NYQDVAGCSA-N	C24H30N4O6S				lincs	LSM-29837;	;formula	C24H30N4O6S
chebi:98892				(2R,3S,4S)-4-(hydroxymethyl)-1-(1-oxo-2-phenylethyl)-3-[4-(5-pyrimidinyl)phenyl]-2-azetidinecarbonitrile		InChI=1S/C23H20N4O2/c24-11-20-23(18-8-6-17(7-9-18)19-12-25-15-26-13-19)21(14-28)27(20)22(29)10-16-4-2-1-3-5-16/h1-9,12-13,15,20-21,23,28H,10,14H2/t20-,21+,23-/m0/s1	384.431	C23H20N4O2	OPKRCVVELWLOIA-XJUOHMSHSA-N	C1=CC=C(C=C1)CC(=O)N2[C@@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CN=CN=C4)CO				lincs	LSM-10271;	;formula	C23H20N4O2
chebi:57479				2,6-dioxo-6-phenylhexanoate		C12H11O4	WHAWELFEJQCZFJ-UHFFFAOYSA-M	[O-]C(=O)C(=O)CCCC(=O)c1ccccc1	2,6-dioxo-6-phenylhexanoate	InChI=1S/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)/p-1	219.21330		chebi:35179		formula	C12H11O4
chebi:77154				ginsenoside Rc		(3beta,12beta)-20-{[6-O-(alpha-L-arabinofuranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C	1079.26850	C53H90O22	InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,50-,51+,52+,53-/m0/s1	ginsenoside Rc	Panaxoside RC	JDCPEKQWFDWQLI-LUQKBWBOSA-N	NSC 310104		chebi:22798		cas	11021-14-0;	;hmdb	HMDB34995;	;formula	C53H90O22;	;beilstein	1677618;	;patent	WO2006001654;	;pmid	24013032	23568202	17268094	19961916	23411022	23918648	23224374;	;reaxys	6888731
chebi:123				(-)-Variabilin		VVPGAJNPGZZNBM-SJORKVTESA-N	(-)-Variabilin	300.307	InChI=1S/C17H16O5/c1-19-10-3-5-12-14(7-10)21-9-17(18)13-6-4-11(20-2)8-15(13)22-16(12)17/h3-8,16,18H,9H2,1-2H3/t16-,17+/m1/s1	C17H16O5	COc1ccc2c(O[C@@H]3c4ccc(OC)cc4OC[C@]23O)c1		chebi:26377		cas	3187-52-8;	;kegg	C10539;	;knapsack	C00002582;	;formula	C17H16O5
chebi:123527				1-[(2S,3S,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2-fluorophenyl)urea		FXQPIHLBIKTXQP-RYGJVYDSSA-N	C1C[C@@H]([C@H](O[C@@H]1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CO)NC(=O)NC3=CC=CC=C3F	InChI=1S/C21H25ClFN3O5S/c22-14-5-8-16(9-6-14)32(29,30)24-12-11-15-7-10-19(20(13-27)31-15)26-21(28)25-18-4-2-1-3-17(18)23/h1-6,8-9,15,19-20,24,27H,7,10-13H2,(H2,25,26,28)/t15-,19-,20+/m0/s1	485.959	C21H25ClFN3O5S				lincs	LSM-34969;	;formula	C21H25ClFN3O5S
chebi:87348				(16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoate		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCC([O-])=O	InChI=1S/C34H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-33H2,1H3,(H,35,36)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18-	497.81570	34:5n-6	ASKJBTPRRSQTPM-WMPRHZDHSA-M	C34H57O2	(16Z,19Z,22Z,25Z,28Z)-tetratriaconta-16,19,22,25,28-pentaenoate	C34:5(omega-6)	34:5(n-6)		chebi:78087		formula	C34H57O2
chebi:124322				1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		511.614	YWOLVGYTMULQAH-YDIMBITNSA-N	InChI=1S/C27H37N5O5/c1-17(2)28-26(35)29-21-11-12-23-22(13-21)25(34)32(19(4)16-33)14-18(3)24(37-23)15-31(5)27(36)30-20-9-7-6-8-10-20/h6-13,17-19,24,33H,14-16H2,1-5H3,(H,30,36)(H2,28,29,35)/t18-,19+,24-/m1/s1	C27H37N5O5	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@@H](C)CO				lincs	LSM-35764;	;formula	C27H37N5O5
chebi:98994				3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-pyrrolidinyl)ethylamino]ethyl]-3-oxanyl]benzamide		407.480	C1CCN(C1)CCNC(=O)C[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	DCVAKYLGJMAIQD-FHWLQOOXSA-N	C21H30FN3O4	InChI=1S/C21H30FN3O4/c22-16-5-3-4-15(12-16)21(28)24-18-7-6-17(29-19(18)14-26)13-20(27)23-8-11-25-9-1-2-10-25/h3-5,12,17-19,26H,1-2,6-11,13-14H2,(H,23,27)(H,24,28)/t17-,18-,19-/m0/s1				lincs	LSM-10373;	;formula	C21H30FN3O4
chebi:127494				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide		724.833	InChI=1S/C35H47F3N4O7S/c1-22-18-42(23(2)21-43)34(44)30-17-29(40-50(45,46)33-25(4)39-49-26(33)5)14-15-31(30)48-24(3)9-7-8-16-47-32(22)20-41(6)19-27-10-12-28(13-11-27)35(36,37)38/h10-15,17,22-24,32,40,43H,7-9,16,18-21H2,1-6H3/t22-,23+,24+,32+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	CBAAPWVHONFTKW-LJUIALDASA-N	C35H47F3N4O7S		chebi:24995		lincs	LSM-39052;	;formula	C35H47F3N4O7S
chebi:66720				Paeonin B		C23H28O11	YKRGDOXKVOZESV-COKHGNMNSA-N	480.46180	InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14+,15+,16-,18+,19+,20+,21+,22-,23+/m1/s1	[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@]12C[C@@]3([H])[C@@]4(O)C[C@]1(C)O[C@@]([H])(O4)[C@@]23COC(=O)c1ccccc1				pmid	12612406;	;formula	C23H28O11
chebi:23055				catechol melanin		catechol melanin		chebi:25179		
chebi:59186				(R)-bevantolol hydrochloride		FJTKCFSPYUMXJB-UNTBIKODSA-N	InChI=1S/C20H27NO4.ClH/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3;/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3;1H/t17-;/m1./s1	(R)-bevantolol HCl	C20H28ClNO4	381.89400	[Cl-].COc1ccc(CC[NH2+]C[C@@H](O)COc2cccc(C)c2)cc1OC	(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-3-(3-methylphenoxy)propan-1-aminium chloride	(2R)-1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol hydrochloride		chebi:31282		formula	C20H28ClNO4
chebi:84708				beta-D-galactosyl-(1<->1')-N-tetracosanoylsphinganine		N-(tetracosanoyl)-1-beta-galactosyl-sphinganine	InChI=1S/C48H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h41-43,45-48,50-51,53-55H,3-40H2,1-2H3,(H,49,52)/t41-,42+,43+,45-,46-,47+,48+/m0/s1	C48H95NO8	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	GalCer(d18:0/24:0)	N-[(2S,3R)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadecan-2-yl]tetracosanamide	SNPQGCDJHZAVOB-STMRQJMCSA-N	814.26980		chebi:82920		formula	C48H95NO8;	;lipid_maps_instance	LMSP0501AC14
chebi:73801				Gly-Glu		204.18060	C7H12N2O5	N-Glycyl-L-glutamic acid	IEFJWDNGDZAYNZ-BYPYZUCNSA-N	Gly-L-Glu	InChI=1S/C7H12N2O5/c8-3-5(10)9-4(7(13)14)1-2-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)/t4-/m0/s1	glycyl-L-glutamic acid	GE	NCC(=O)N[C@@H](CCC(O)=O)C(O)=O	N-Glycylglutamic acid		chebi:46761		cas	7412-78-4;	;metacyc	CPD-3569;	;formula	C7H12N2O5;	;reaxys	1728201
chebi:98552				(2R,3R,3aS,9bS)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-6-oxo-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1-carboxamide		C25H30N4O4	InChI=1S/C25H30N4O4/c1-15(2)26-25(33)29-22-18(13-28-20(22)8-5-9-21(28)31)19(14-30)23(29)24(32)27-11-10-16-6-3-4-7-17(16)12-27/h3-9,15,18-19,22-23,30H,10-14H2,1-2H3,(H,26,33)/t18-,19-,22+,23-/m1/s1	CC(C)NC(=O)N1[C@H]2[C@H](CN3C2=CC=CC3=O)[C@H]([C@@H]1C(=O)N4CCC5=CC=CC=C5C4)CO	GPOFJZHTSDGPCB-PJIZGREPSA-N	450.531		chebi:22475		lincs	LSM-9931;	;formula	C25H30N4O4
chebi:84042				2,3-dipalmitoyl-alpha,alpha-trehalose		CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC	C44H82O13	819.11410	alpha,alpha-trehalose 2,3-dihexadecanoate	2,3-di-O-hexadecanoyl-alpha-D-glucopyranosyl alpha-D-glucopyranoside	2-O,3-O-dihexadecanoyl-alpha,alpha-trehalose	2,3-dihexadecanoyl-alpha,alpha-trehalose	QOSPBHQULZCYBI-RPWXKBNISA-N	InChI=1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(47)55-41-38(50)34(32-46)54-44(57-43-40(52)39(51)37(49)33(31-45)53-43)42(41)56-36(48)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-46,49-52H,3-32H2,1-2H3/t33-,34-,37-,38-,39+,40-,41+,42-,43-,44-/m1/s1	alpha,alpha-trehalose 2,3-dipalmitate				reaxys	6170086;	;formula	C44H82O13;	;pmid	19276083
chebi:86176				1-octadecanoyl-2-[(5Z,8Z,11Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine		[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O	PC(38:3)	1-stearoyl-2-meadoyl-GPC (18:0/20:3n9)	QXDDDGCNWRUEFM-UMKMFDOBSA-N	GPCho(18:0/20:3n9)	Phosphatidylcholine(38:3)	Phosphatidylcholine(18:0/20:3w9)	Phosphatidylcholine(18:0/20:3)	PC(18:0/20:3(5Z,8Z,11Z))	812.152	GPCho(18:0/20:3w9)	1-stearoyl-2-meadoyl-GPC	InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,25,27,31,33,44H,6-19,21,23-24,26,28-30,32,34-43H2,1-5H3/b22-20-,27-25-,33-31-/t44-/m1/s1	GPCho(18:0/20:3)	1-Stearoyl-2-meadoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:0/20:3n9)	PC(18:0/20:3n9)	PC(18:0/20:3w9)	PC(18:0/20:3)	GPC(18:0/20:3n9)	C46H86NO8P		chebi:133633		hmdb	HMDB08046;	;pmid	24023812;	;formula	C46H86NO8P;	;lipid_maps_instance	LMGP01010796
chebi:52237				Po-Pro-1		4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]pyridinium diiodide	579.25680	QBKMWMZYHZILHF-UHFFFAOYSA-L	Benzoxazolium, 3-methyl-2-[[1-[3-(trimethylammonio)propyl]-4(1H)-pyridinylidene]methyl]-, diiodide	InChI=1S/C20H27N3O.2HI/c1-21-18-8-5-6-9-19(18)24-20(21)16-17-10-13-22(14-11-17)12-7-15-23(2,3)4;;/h5-6,8-11,13-14,16H,7,12,15H2,1-4H3;2*1H/q+2;;/p-2	[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)C)C=C1)c1oc2ccccc2[n+]1C	C20H27I2N3O	3-methyl-2-({1-[3-(trimethylammonio)propyl]pyridin-4(1H)-ylidene}methyl)-1,3-benzoxazol-3-ium diiodide				formula	C20H27I2N3O
chebi:70155				(3R)-alpha-dunnione		C[C@H]1OC2=C(C(=O)c3ccccc3C2=O)C1(C)C	InChI=1S/C15H14O3/c1-8-15(2,3)11-12(16)9-6-4-5-7-10(9)13(17)14(11)18-8/h4-8H,1-3H3/t8-/m1/s1	(2R)-2,3,3-trimethyl-2H-benzo[f][1]benzofuran-4,9-dione	C15H14O3	XWPLFOWMVZGBOX-MRVPVSSYSA-N	242.26990				pmid	21174407;	;formula	C15H14O3
chebi:110330				2-[(1S,3S,4aS,9aR)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C20H21NO7S	419.450	InChI=1S/C20H21NO7S/c22-11-18-20-16(9-13(27-18)10-19(23)24)15-8-12(6-7-17(15)28-20)21-29(25,26)14-4-2-1-3-5-14/h1-8,13,16,18,20-22H,9-11H2,(H,23,24)/t13-,16-,18-,20+/m0/s1	YMVYEFVBAYOYFR-JQIPDMGMSA-N	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=CC=C4)CO)CC(=O)O		chebi:35358		lincs	LSM-21779;	;formula	C20H21NO7S
chebi:113924				2-fluoro-N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		TXBXSWUOPNBBNR-ASHZAFPQSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO	556.648	InChI=1S/C29H33FN2O6S/c1-19-16-32(20(2)18-33)39(35,36)28-13-12-22(21-8-7-9-23(14-21)37-4)15-26(28)38-27(19)17-31(3)29(34)24-10-5-6-11-25(24)30/h5-15,19-20,27,33H,16-18H2,1-4H3/t19-,20+,27+/m0/s1	C29H33FN2O6S				lincs	LSM-25356;	;formula	C29H33FN2O6S
chebi:34484				8(R)-HETE		C20H32O3	(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyeicosa-5,9,11,14-tetraenoic acid	8(R)-hydroxyeicosatetraenoic acid	NLUNAYAEIJYXRB-GTYUHVKWSA-N	(+)-(8R,5Z,9E,11Z,14Z)-8-hydroxy-5,9,11,14-eicosatetraenoic acid	(R)-(Z,E,Z,Z)-8-hydroxyeicosa-5,9,11,14-tetraenoic acid	(5Z,8R,9E,11Z,14Z)-8-hydroxyeicosa-5,9,11,14-tetraenoic acid	320.46628	CCCCC\\C=C/C\\C=C/C=C/[C@H](O)C\\C=C/CCCC(O)=O	(+)-(8R,5Z,9E,11Z,14Z)-8-hydroxy-5,9,11,14-icosatetraenoic acid	8R-HETE	(8R)-hydroxy-(5Z),(9E),(11Z),(14Z)-eicosatetraenoic acid	8(R)-HETE	InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1	(5Z,8R,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoic acid	(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyicosa-5,9,11,14-tetraenoic acid		chebi:36275		pmid	3097019;	;kegg	C14824;	;reaxys	4688096;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03060021
chebi:83528				D617		3,4-dimethoxy-alpha-(3-(methylamino)propyl)-alpha-(1-methylethyl)benzeneacetonitrile	3-(3,4-dimethoxyphenyl)-2-methyl-6-methylaminohexane-3-carbonitrile	2-(3,4-dimethoxyphenyl)-5-amino-2-isopropylvaleronitrile	2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-(propan-2-yl)pentanenitrile	WLOBUUJURNEQCL-UHFFFAOYSA-N	290.40050	CNCCCC(C#N)(C(C)C)c1ccc(OC)c(OC)c1	InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3	C17H26N2O2		chebi:18379	chebi:51681		cas	34245-14-2;	;pmid	1714000	14744940	2060546;	;formula	C17H26N2O2;	;reaxys	2751750
chebi:118868				3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]benzamide		C20H27FN4O3	CC(C)C1=CN(N=N1)CC[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	390.453	InChI=1S/C20H27FN4O3/c1-13(2)18-11-25(24-23-18)9-8-16-6-7-17(19(12-26)28-16)22-20(27)14-4-3-5-15(21)10-14/h3-5,10-11,13,16-17,19,26H,6-9,12H2,1-2H3,(H,22,27)/t16-,17-,19+/m1/s1	QKYXERGZTDIPLJ-LMMKCTJWSA-N				lincs	LSM-30317;	;formula	C20H27FN4O3
chebi:58085				2-isopropylmaleate(2-)		2-isopropylmaleate dianion	CC(C)C(\\C([O-])=O)=C\\C([O-])=O	(2L)-2-isopropylbut-2-enedioate	156.13600	(2Z)-2-(propan-2-yl)but-2-enedioate	InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/p-2/b5-3-	2-isopropylmaleate	NJMGRJLQRLFQQX-HYXAFXHYSA-L	C7H8O4		chebi:28965		formula	C7H8O4
chebi:71385				N-hexacosanoyl-15-methylhexadecasphing-4-enine		N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]hexacosanamide	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	InChI=1S/C43H85NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-32-35-38-43(47)44-41(39-45)42(46)37-34-31-28-25-23-24-27-30-33-36-40(2)3/h34,37,40-42,45-46H,4-33,35-36,38-39H2,1-3H3,(H,44,47)/b37-34+/t41-,42+/m0/s1	NPJDYKPLWLEWOS-KTSAFCHVSA-N	C43H85NO3	664.13990		chebi:70846		formula	C43H85NO3
chebi:58584				20-hydroxy-leukotriene E4(1-)		(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-ammonio-2-carboxylatoethyl]sulfanyl}-5,20-dihydroxyicosa-7,9,11,14-tetraenoate	454.60000	InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/p-1/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1	C23H36NO6S	BJRMBXPQAMDCMG-CMJQBAFXSA-M	[NH3+][C@@H](CS[C@H](\\C=C\\C=C\\C=C/C\\C=C/CCCCCO)[C@@H](O)CCCC([O-])=O)C([O-])=O		chebi:35693		formula	C23H36NO6S
chebi:91949				[(2S)-3-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]-(phenylmethyl)phosphinic acid		C[C@@H](C1=CC(=C(C=C1)Cl)Cl)NC[C@@H](CP(=O)(CC2=CC=CC=C2)O)O	ZODSPDOOCZZEIM-BBRMVZONSA-N	InChI=1S/C18H22Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h2-9,13,16,21-22H,10-12H2,1H3,(H,23,24)/t13-,16-/m0/s1	C18H22Cl2NO3P	402.252		chebi:23697		lincs	LSM-1892;	;formula	C18H22Cl2NO3P
chebi:101095				3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		C18H18FN3O4S	UCAVQNBXNWPRQF-RBSFLKMASA-N	391.418	InChI=1S/C18H18FN3O4S/c19-12-3-1-2-11(8-12)17(25)21-14-5-4-13(26-15(14)10-23)9-16(24)22-18-20-6-7-27-18/h1-8,13-15,23H,9-10H2,(H,21,25)(H,20,22,24)/t13-,14-,15-/m1/s1	C1=CC(=CC(=C1)F)C(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3				lincs	LSM-12465;	;formula	C18H18FN3O4S
chebi:99300				(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[2-(1-piperidinyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		TZEAMANOEIDNTF-QHKNHCAJSA-N	599.788	C34H41N5O3S	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCCN5CCCCC5	InChI=1S/C34H41N5O3S/c1-34(2,3)43(42)39-23-28-21-29(33(41)36-15-18-38-16-5-4-6-17-38)37-32(31(28)30(39)14-19-40)27-9-7-8-26(20-27)25-12-10-24(22-35)11-13-25/h7-13,20-21,30,40H,4-6,14-19,23H2,1-3H3,(H,36,41)/t30-,43-/m1/s1		chebi:18379		lincs	LSM-10679;	;formula	C34H41N5O3S
chebi:85977				isavuconazonium sulfate		Cresemba	814.83500	C35H36F2N8O9S2	OS([O-])(=O)=O.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@@](O)([C@@H](C)c2nc(cs2)-c2ccc(cc2)C#N)c2cc(F)ccc2F)c1	LWXUIUUOMSMZKJ-KLFWAVJMSA-M	BAL-8557-002	(2-{[(1-{1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-4-ium-4-yl}ethoxy)carbonyl](methyl)amino}pyridin-3-yl)methyl N-methylglycinate hydrogen sulfate	InChI=1S/C35H35F2N8O5S.H2O4S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3;1-5(2,3)4/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1/t22-,23?,35+;/m0./s1				cas	946075-13-4;	;wikipedia	Isavuconazole;	;pmid	25753636	25825173	25902926	24100500	24492363	25488140	25561337;	;formula	C35H36F2N8O9S2
chebi:105696				2-[[3-(4-methoxyphenyl)-1-oxoprop-2-enyl]amino]benzoic acid		297.306	C17H15NO4	CKQMTXLABQTGQB-UHFFFAOYSA-N	COC1=CC=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O	InChI=1S/C17H15NO4/c1-22-13-9-6-12(7-10-13)8-11-16(19)18-15-5-3-2-4-14(15)17(20)21/h2-11H,1H3,(H,18,19)(H,20,21)		chebi:48470	chebi:23247		lincs	LSM-17058;	;formula	C17H15NO4
chebi:92729				4-[4-(3,5-dichlorophenyl)sulfonyl-1-piperazinyl]-2-thiophen-2-ylquinazoline		C1CN(CCN1C2=NC(=NC3=CC=CC=C32)C4=CC=CS4)S(=O)(=O)C5=CC(=CC(=C5)Cl)Cl	InChI=1S/C22H18Cl2N4O2S2/c23-15-12-16(24)14-17(13-15)32(29,30)28-9-7-27(8-10-28)22-18-4-1-2-5-19(18)25-21(26-22)20-6-3-11-31-20/h1-6,11-14H,7-10H2	505.443	C22H18Cl2N4O2S2	JPYVDDQLJKPVJU-UHFFFAOYSA-N				lincs	LSM-2918;	;formula	C22H18Cl2N4O2S2
chebi:16808		chebi:59504	chebi:58512	chebi:11559	chebi:1066	chebi:19539		2-dehydro-D-gluconate		OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C([O-])=O	2-ketolactonate	C6H9O7	VBUYCZFBVCCYFD-JJYYJPOSSA-M	193.13200	193.13146	2-dehydro-D-gluconate	2-ketogluconate	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3-,4+/m1/s1	2-Dehydro-D-gluconate	D-arabino-hex-2-ulosonate		chebi:35179	chebi:24966		beilstein	3907127;	;formula	193.13200	C6H9O7
chebi:51809				ATTO 495-4		C27H32ClN5O7	[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)NCCN3C(=O)C=CC3=O)c2c1)N(C)C	3,6-bis(dimethylamino)-10-(4-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-4-oxobutyl)acridinium perchlorate	IEQSJFQKROSLEM-UHFFFAOYSA-N	InChI=1S/C27H31N5O3.ClHO4/c1-29(2)21-9-7-19-16-20-8-10-22(30(3)4)18-24(20)31(23(19)17-21)14-5-6-25(33)28-13-15-32-26(34)11-12-27(32)35;2-1(3,4)5/h7-12,16-18H,5-6,13-15H2,1-4H3;(H,2,3,4,5)	ATTO 495 maleimide	574.02518		chebi:35356		formula	C27H32ClN5O7
chebi:111556				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	573.746	VVRSDBHKTRDHNY-XJGOYTCSSA-N	InChI=1S/C30H43N3O6S/c1-21-17-33(22(2)20-34)30(35)26-11-8-12-27(31-40(36,37)25-15-13-24(38-4)14-16-25)29(26)39-28(21)19-32(3)18-23-9-6-5-7-10-23/h8,11-16,21-23,28,31,34H,5-7,9-10,17-20H2,1-4H3/t21-,22-,28+/m1/s1	C30H43N3O6S		chebi:35358		lincs	LSM-22970;	;formula	C30H43N3O6S
chebi:72349				phosphatidylethanolamine 26:0		PE(26:0)	PE 26:0	269.146	C7H12NO8P	phosphatidylethanolamine(26:0)	[C@@H](COC(=O)*)(COP(OCC[NH3+])(=O)[O-])OC(=O)*		chebi:64612		formula	C7H12NO8P
chebi:105237				1-[3-(4-chlorophenyl)-5-(methylthio)-1,2,4-triazol-1-yl]-1-butanone		InChI=1S/C13H14ClN3OS/c1-3-4-11(18)17-13(19-2)15-12(16-17)9-5-7-10(14)8-6-9/h5-8H,3-4H2,1-2H3	CCCC(=O)N1C(=NC(=N1)C2=CC=C(C=C2)Cl)SC	295.789	BFYHOQGOVSWQLP-UHFFFAOYSA-N	C13H14ClN3OS				lincs	LSM-16600;	;formula	C13H14ClN3OS
chebi:93134				N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-4-quinazolinamine		CNODHOSDWZLJGA-UHFFFAOYSA-N	C1OC2=C(O1)C=C(C=C2)CNC3=NC=NC4=C3C=C(C=C4)Cl	313.739	C16H12ClN3O2	InChI=1S/C16H12ClN3O2/c17-11-2-3-13-12(6-11)16(20-8-19-13)18-7-10-1-4-14-15(5-10)22-9-21-14/h1-6,8H,7,9H2,(H,18,19,20)				lincs	LSM-3445;	;formula	C16H12ClN3O2
chebi:127184				(1S,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		341.380	InChI=1S/C19H20FN3O2/c1-22-10-16-18(14-7-2-3-8-15(14)22)17(11-24)23(16)19(25)21-13-6-4-5-12(20)9-13/h2-9,16-18,24H,10-11H2,1H3,(H,21,25)/t16-,17-,18+/m1/s1	CN1C[C@@H]2[C@@H]([C@H](N2C(=O)NC3=CC(=CC=C3)F)CO)C4=CC=CC=C41	UMCOQTBLKYTTJM-KURKYZTESA-N	C19H20FN3O2				lincs	LSM-38744;	;formula	C19H20FN3O2
chebi:131450				2,6-dihydroxybenzoate		153.112	C7H5O4	2,6-dihydroxybenzoate	6-hydroxysalicylate	C1=CC(=C(C(=C1)O)C([O-])=O)O	AKEUNCKRJATALU-UHFFFAOYSA-M	InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)/p-1	gamma-resorcylate		chebi:36084		pmid	15466039;	;reaxys	3950473;	;formula	C7H5O4;	;metacyc	CPD-8816
chebi:84253				4-hydroxy-5-methyl-6-pentadecylpyran-2-one		336.50870	KDKNUCFOXSPDEG-UHFFFAOYSA-N	C21H36O3	CCCCCCCCCCCCCCCc1oc(=O)cc(O)c1C	InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(2)19(22)17-21(23)24-20/h17,22H,3-16H2,1-2H3	4-hydroxy-5-methyl-6-pentadecylpyran-2-one	4-hydroxy-5-methyl-6-pentadecyl-2H-pyran-2-one		chebi:75885		pmid	23615910;	;formula	C21H36O3
chebi:112685				2-[[2-(3-methyl-2-methylimino-4-oxo-5-thiazolidinyl)-1-oxoethyl]amino]benzoic acid ethyl ester		InChI=1S/C16H19N3O4S/c1-4-23-15(22)10-7-5-6-8-11(10)18-13(20)9-12-14(21)19(3)16(17-2)24-12/h5-8,12H,4,9H2,1-3H3,(H,18,20)	CCOC(=O)C1=CC=CC=C1NC(=O)CC2C(=O)N(C(=NC)S2)C	DWOQEDLNZSBFHQ-UHFFFAOYSA-N	349.406	C16H19N3O4S		chebi:48470		lincs	LSM-24095;	;formula	C16H19N3O4S
chebi:35085				benzene-1-3-disulfonamide		C6H8N2O4S2	HUYYFHGIHVULSU-UHFFFAOYSA-N	InChI=1S/C6H8N2O4S2/c7-13(9,10)5-2-1-3-6(4-5)14(8,11)12/h1-4H,(H2,7,9,10)(H2,8,11,12)	NS(=O)(=O)c1cccc(c1)S(N)(=O)=O	m-Benzenedisulfonamide	236.271		chebi:35358		cas	3701-01-7;	;kegg	C14182;	;formula	C6H8N2O4S2
chebi:98296				2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		396.480	C1C[C@H]2[C@@H](COC[C@H](CN2)O)O[C@H]1CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	InChI=1S/C23H28N2O4/c26-19-13-24-21-11-10-20(29-22(21)15-28-14-19)12-23(27)25-18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,19-22,24,26H,10-15H2,(H,25,27)/t19-,20+,21-,22+/m0/s1	C23H28N2O4	UTTUQCGEIXLGEI-LNRXMEIDSA-N				lincs	LSM-9675;	;formula	C23H28N2O4
chebi:87662				N'-[(4-oxo-4H-chromen-3-yl)methylene]nicotinohydrazide		C16H11N3O3	STAT5 inhibitor	C=1C=CC2=C(C1)C(C(=CO2)C(=NNC(C=3C=CC=NC3)=O)[H])=O	N'-[(4-oxo-4H-chromen-3-yl)methylene]nicotinohydrazide	293.277	DAVIKTBRCQWOGT-UHFFFAOYSA-N	InChI=1S/C16H11N3O3/c20-15-12(10-22-14-6-2-1-5-13(14)15)9-18-19-16(21)11-4-3-7-17-8-11/h1-10H,(H,19,21)		chebi:35363		formula	C16H11N3O3
chebi:76169				lonazolac(1-)		InChI=1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)/p-1	311.74200	XVUQHFRQHBLHQD-UHFFFAOYSA-M	[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]acetate	[O-]C(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1	C17H12ClN2O2	lonazolac anion		chebi:35757		formula	C17H12ClN2O2
chebi:131332				3-phenyl-5-thioxo-2,5-dihydro-1,2,3-oxadiazol-3-ium		KXNAEWAALYCLTQ-UHFFFAOYSA-O	179.220	S=C1ON[N+](C2=CC=CC=C2)=C1	InChI=1S/C8H6N2OS/c12-8-6-10(9-11-8)7-4-2-1-3-5-7/h1-6H/p+1	3-phenyl-5-sulfanylidene-2,5-dihydro-1,2,3-oxadiazol-3-ium	C8H7N2OS				chemspider	4886958;	;formula	C8H7N2OS
chebi:61063				N(6)-(2-carboxyethyl)lysine		C9H18N2O4	N(6)-(2-carboxyethyl)lysine	218.25020	N(epsilon)-(carboxyethyl)lysine	N(epsilon)-(2-carboxyethyl)lysine	NC(CCCCNCCC(O)=O)C(O)=O	SPBWCBIQZFYDOE-UHFFFAOYSA-N	InChI=1S/C9H18N2O4/c10-7(9(14)15)3-1-2-5-11-6-4-8(12)13/h7,11H,1-6,10H2,(H,12,13)(H,14,15)		chebi:83925		pmid	8672512;	;formula	C9H18N2O4
chebi:97405				N-[2-[(2R,5S,6S)-5-[(3,4-dichlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-4-fluorobenzamide		ONEMPWMAPHHZJV-LSTHTHJFSA-N	C22H24Cl2FN3O4	C1C[C@@H]([C@H](O[C@H]1CCNC(=O)C2=CC=C(C=C2)F)CO)NC(=O)NC3=CC(=C(C=C3)Cl)Cl	InChI=1S/C22H24Cl2FN3O4/c23-17-7-5-15(11-18(17)24)27-22(31)28-19-8-6-16(32-20(19)12-29)9-10-26-21(30)13-1-3-14(25)4-2-13/h1-5,7,11,16,19-20,29H,6,8-10,12H2,(H,26,30)(H2,27,28,31)/t16-,19+,20-/m1/s1	484.349				lincs	LSM-8784;	;formula	C22H24Cl2FN3O4
chebi:90884				2'-hydroxyrifampicin(1-)		KCQOVEKQXVJLSR-ZTWDQPHTSA-M	C43H57N4O13	2'-N-hydroxyrifampicin	837.933	(2S,8E,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-5,17,19-trihydroxy-8-{[hydroxy(4-methylpiperazin-1-yl)amino]methylidene}-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,9,11-trioxo-1,2,8,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-6-olate	C=12C(=C(C=3O[C@]4(C(C3C1C(/C(/C(=C2[O-])NC(C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](C=CO4)OC)C)OC(C)=O)C)O)C)O)C)C)=O)=C/N(N5CCN(CC5)C)O)=O)=O)C)C)O	InChI=1S/C43H58N4O13/c1-21-12-11-13-22(2)42(55)44-33-28(20-47(56)46-17-15-45(9)16-18-46)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,60-40)58-19-14-29(57-10)23(3)39(59-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-51,53,56H,15-18H2,1-10H3,(H,44,55)/p-1/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1				pmid	8980786	19942945;	;formula	C43H57N4O13
chebi:106872				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		InChI=1S/C28H41N3O6S/c1-20-18-31(21(2)19-32)28(33)25-16-23(30-38(34,35)24-11-6-5-7-12-24)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-29-4/h5-7,11-14,16,20-22,27,29-30,32H,8-10,15,17-19H2,1-4H3/t20-,21-,22-,27-/m0/s1	JLURSCHFCUHCJF-LFYAFONDSA-N	C28H41N3O6S	547.709	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-18227;	;formula	C28H41N3O6S
chebi:81404				Deamino-alpha-keto-demethylphosphinothricin		InChI=1S/C4H7O5P/c5-3(4(6)7)1-2-10(8)9/h10H,1-2H2,(H,6,7)(H,8,9)	166.06910	OC(=O)C(=O)CCP(O)=O	KCKUCNHSUALTMV-UHFFFAOYSA-N	4-(Hydroxyphosphinyl)-2-oxobutyric acid	C4H7O5P		chebi:25754		kegg	C17948;	;formula	C4H7O5P
chebi:132766				sodium nitrilotriacetate		DZCAZXAJPZCSCU-UHFFFAOYSA-K	C(=O)([O-])CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]	Trisodium N,N-bis(carboxymethyl)glycinate	trisodium 2,2',2''-nitrilotriacetate	Trisodium nitrilotriacetate	C6H6NNa3O6	InChI=1S/C6H9NO6.3Na/c8-4(9)1-7(2-5(10)11)3-6(12)13;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;/q;3*+1/p-3	Trisodium NTA	N,N-Bis(carboxymethyl)glycine, trisodium salt	NTA Trisodium salt	257.085	Trisodium aminotriacetate	Nitrilotriacetic acid sodium salt				cas	5064-31-3;	;pmid	18970852	3932280	26164753	3203320	3932279	6890022	6582331	2766028	3957175	6541628	7257095	547022	4006078;	;formula	C6H6NNa3O6;	;reaxys	3774022
chebi:6751				mepanipyrim		InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)	N-(4-methyl-6-prop-1-ynylpyrimidin-2-yl)aniline	CIFWZNRJIBNXRE-UHFFFAOYSA-N	N-(4-Methyl-6-prop-1-ynylpyrimidin-2-yl)aniline	CC#Cc1cc(C)nc(Nc2ccccc2)n1	223.27310	4-Methyl-N-phenyl-6-(1-propynyl)-2-pyrimidinamine	C14H13N3	4-methyl-N-phenyl-6-(1-propynyl)-2-pyrimidinamine		chebi:73474		pesticides	mepanipyrim;	;kegg	C10919;	;formula	C14H13N3;	;cas	110235-47-7;	;patent	WO2012011287	NZ548020;	;pmid	9882586	23436777	24432637	23285970	9779415	12619685	9850581	21047134	9779416	8987670	23887887	23410121	22562348;	;reaxys	8392999
chebi:65073				C20 3-dehydrosphinganine(1+)		3-ketodihydrosphinganine (C20)(1+)	3-dehydroeicosasphinganine(1+)	328.55300	(2S)-1-hydroxy-3-oxoicosan-2-aminium	InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19,22H,2-18,21H2,1H3/p+1/t19-/m0/s1	(2S)-1-hydroxy-3-oxoeicosan-2-aminium	3-oxoeicosasphinganine	C20 3-dehydrosphinganinium	3-dehydro-D-sphinganine (C20)(1+)	C20H42NO2	3-dehydroeicosadihydrosphingosine(1+)	FVOLNXKBISLPQY-IBGZPJMESA-O	CCCCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO	C20 3-dehydrosphinganinium cation		chebi:84411		metacyc	CPD-13610;	;formula	C20H42NO2
chebi:30083				dicarbon		LBVWYGNGGJURHQ-UHFFFAOYSA-N	dicarbon	InChI=1S/C2/c1-2	C2	24.02140	[C+]#[C-]		chebi:33420		cas	12070-15-4;	;gmelin	196;	;formula	C2
chebi:49095				beta-amino-acid anion		beta-amino-acid anion	beta-amino acid anions	beta-amino-acid anions		chebi:37022		formula	
chebi:91763				LSM-1646		RRGJAKVGOZYHOQ-UHFFFAOYSA-N	C16H16N2OS2	InChI=1S/C16H16N2OS2/c19-16-18-15-14(21-16)12(10-2-1-5-17-7-10)11-8-3-4-9(6-8)13(11)20-15/h1-2,5,7-9,11-13H,3-4,6H2,(H,18,19)	C1CC2CC1C3C2SC4=C(C3C5=CN=CC=C5)SC(=O)N4	316.444				lincs	LSM-1646;	;formula	C16H16N2OS2
chebi:78661				borrelidin		(1R,2R)-2-[(2R,4E,6Z,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6-dien-2-yl]cyclopentanecarboxylic acid	C28H43NO6	C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)\\C(=C/C=C/C[C@@H](OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]1CCC[C@H]1C(O)=O)C#N	Treponemycin	489.64410	InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25+,27+/m0/s1	OJCKRNPLOZHAOU-JTHVHBRGSA-N		chebi:80291	chebi:25106	chebi:35681	chebi:25384		kegg	C15687;	;formula	C28H43NO6;	;cas	7184-60-3;	;metacyc	CPD0-1348;	;pmid	22707527	22242825	24562907	22967236	24778714	24131731	22313786	21678129	21343942	3680012	21472957	23488671	24155182	24794971	22822423;	;reaxys	5782155
chebi:30997		chebi:86533		levoglucosan		162.14060	O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)[C@H]1O	InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1	Glucosan	Leucoglucosan	1,6-Anhydroglucose	C6H10O5	(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol	TWNIBLMWSKIRAT-VFUOTHLCSA-N	1,6-anhydro-beta-D-glucopyranose	1,6-Anhydro-beta-glucopyranose	1,6-Anhydro-beta-D-glucose				wikipedia	Levoglucosan;	;beilstein	80998;	;hmdb	HMDB00640;	;formula	C6H10O5;	;cas	498-07-7;	;reaxys	80998;	;pmid	16317539	19165390	16448658	3757263	17439666;	;metacyc	CPD-12923
chebi:114903				N-(1,3-benzodioxol-5-yl)-2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]acetamide		409.420	SDHGBSYDYXYUND-UHFFFAOYSA-N	C19H15N5O4S	InChI=1S/C19H15N5O4S/c1-26-11-3-4-13-12(7-11)17-18(21-13)22-19(24-23-17)29-8-16(25)20-10-2-5-14-15(6-10)28-9-27-14/h2-7H,8-9H2,1H3,(H,20,25)(H,21,22,24)	COC1=CC2=C(C=C1)NC3=C2N=NC(=N3)SCC(=O)NC4=CC5=C(C=C4)OCO5				lincs	LSM-26366;	;formula	C19H15N5O4S
chebi:106113				(2S)-2-[(4R,5R)-8-bromo-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C15H23BrN2O4S/c1-10-8-18(11(2)9-19)23(20,21)15-5-4-12(16)6-13(15)22-14(10)7-17-3/h4-6,10-11,14,17,19H,7-9H2,1-3H3/t10-,11+,14+/m1/s1	C15H23BrN2O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CNC)[C@@H](C)CO	JDNCUSTXITVPAM-SUNKGSAMSA-N	407.324		chebi:35618		lincs	LSM-17474;	;formula	C15H23BrN2O4S
chebi:29357				methanediyl		CH2(2.)	methylene radical	HZVOZRGWRWCICA-UHFFFAOYSA-N	dihydridocarbon(2.)	14.02658	methylene	carbene	[CH2]	methanediyl	CH2	InChI=1S/CH2/h1H2				cas	2465-56-7;	;beilstein	1696832;	;gmelin	56;	;formula	CH2
chebi:111169				(2S,4aS,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid		C30H46O4	InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21?,22+,23?,26-,27+,28+,29-,30-/m1/s1	MPDGHEJMBKOTSU-IYTIXWHISA-N	C[C@]12CC[C@](C[C@@H]1C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O	470.685				lincs	LSM-22618;	;formula	C30H46O4
chebi:32987				kekulene		InChI=1S/C48H24/c1-2-26-14-28-5-6-30-16-32-9-10-34-18-36-12-11-35-17-33-8-7-31-15-29-4-3-27-13-25(1)37-19-39(27)41(29)21-43(31)45(33)23-47(35)48(36)24-46(34)44(32)22-42(30)40(28)20-38(26)37/h1-24H	TYPKKLUFDMGLAC-UHFFFAOYSA-N	c1cc2cc3ccc4cc5ccc6cc7ccc8cc9ccc%10cc%11ccc%12cc1c1cc%12c%11cc%10c9cc8c7cc6c5cc4c3cc21	C48H24	[12]kekulene	600.70416				beilstein	2198243;	;formula	C48H24
chebi:93999				4-[(2S)-2-hydroxy-3-methyl-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]butoxy]-7-furo[3,2-g][1]benzopyranone		C22H26O11	CC(C)([C@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	VCJBNRNRYLKSGX-OOBAEQHESA-N	466.436	InChI=1S/C22H26O11/c1-22(2,33-21-19(28)18(27)17(26)14(8-23)32-21)15(24)9-30-20-10-3-4-16(25)31-13(10)7-12-11(20)5-6-29-12/h3-7,14-15,17-19,21,23-24,26-28H,8-9H2,1-2H3/t14-,15+,17-,18+,19-,21+/m1/s1				lincs	LSM-4585;	;formula	C22H26O11
chebi:112107				2-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3	InChI=1S/C28H39N3O5/c1-20-16-31(14-13-22-9-7-6-8-10-22)21(2)18-36-25-12-11-23(29-27(32)19-34-4)15-24(25)28(33)30(3)17-26(20)35-5/h6-12,15,20-21,26H,13-14,16-19H2,1-5H3,(H,29,32)/t20-,21+,26+/m1/s1	YLSSHOUFIJNTGO-SWYRRKHMSA-N	C28H39N3O5	497.627		chebi:24995		lincs	LSM-23519;	;formula	C28H39N3O5
chebi:74924				aclacinomycin N(1+)		C42H56NO15	InChI=1S/C42H55NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24-25,27-31,35,39-40,44-46,49,51H,8,12-13,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,25-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1	(1S,3R,4R)-3-ethyl-3,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-alpha-L-lyxo-hexopyranosyl}-3-(dimethylazaniumyl)-alpha-L-lyxo-hexopyranoside	814.89170	CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC	CPUWOKRFRYWIHK-BPPBZOKFSA-O				pmid	17395717;	;formula	C42H56NO15;	;metacyc	CPD-15528
chebi:62361				alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer		N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	1324.39020	C57H99N2O32R	Fucalpha1-2Galbeta1-3GlcNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta1-1'Cer	N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer	Globo H		chebi:24121	chebi:36642		pmid	1528196	21149694;	;formula	C57H99N2O32R
chebi:95239				2,4-dibromo-6-[[[4-(phenylmethyl)-1-piperazinyl]amino]methylidene]-1-cyclohexa-2,4-dienone		BFMNFGSXPMVMLI-UHFFFAOYSA-N	C18H19Br2N3O	453.171	InChI=1S/C18H19Br2N3O/c19-16-10-15(18(24)17(20)11-16)12-21-23-8-6-22(7-9-23)13-14-4-2-1-3-5-14/h1-5,10-12,21H,6-9,13H2	C1CN(CCN1CC2=CC=CC=C2)NC=C3C=C(C=C(C3=O)Br)Br				lincs	LSM-6556;	;formula	C18H19Br2N3O
chebi:37722				fructofuranose		fructofuranose	C6H12O6		chebi:28757		formula	C6H12O6
chebi:67412				(2R,3S,4S)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol		InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15+,19+,20+,23+,25-,26+,28+/m0/s1	C28H38O13	[(1S,2S,3R)-7-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydro-2-naphthalenyl]methyl beta-D-glucopyranoside	582.59350	COc1cc(cc(OC)c1O)[C@@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO)Cc2cc(OC)c(O)c(OC)c12	PQQRNPDHSJDAGV-OOMNAYAOSA-N				pmid	21500777;	;formula	C28H38O13
chebi:96418				N-[[(4R,5S)-8-(2-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		YKCDBQLHOOFCLT-DRSNIGMVSA-N	C24H31FN2O6S	InChI=1S/C24H31FN2O6S/c1-16-12-27(17(2)14-28)34(30,31)23-10-9-18(19-7-5-6-8-20(19)25)11-21(23)33-22(16)13-26(3)24(29)15-32-4/h5-11,16-17,22,28H,12-15H2,1-4H3/t16-,17-,22-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO	494.578				lincs	LSM-7797;	;formula	C24H31FN2O6S
chebi:88164				3-chloroalanine		C3H6ClNO2	123.538	InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)	beta-chloro-DL-alanine	beta-Chloroalanine	C(=O)(C(CCl)N)O	DL-3-Chloroalanine	3-Chloro-DL-alanine	ASBJGPTTYPEMLP-UHFFFAOYSA-N	3-chloroalanine		chebi:23127	chebi:83925		cas	3981-36-0;	;metacyc	3-CHLORO-DL-ALANINE;	;formula	C3H6ClNO2;	;reaxys	1721410
chebi:104353				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C	C21H35N3O5S	441.587	GJWLNKOJEVXCCA-QINHECLXSA-N	InChI=1S/C21H35N3O5S/c1-7-10-24-12-15(2)20(28-5)13-23(4)21(25)18-11-17(22-30(6,26)27)8-9-19(18)29-14-16(24)3/h8-9,11,15-16,20,22H,7,10,12-14H2,1-6H3/t15-,16-,20+/m1/s1		chebi:24995		lincs	LSM-15718;	;formula	C21H35N3O5S
chebi:109518				3-(1-azepanyl)-3-imino-2-(phenylhydrazinylidene)propanenitrile		269.345	InChI=1S/C15H19N5/c16-12-14(19-18-13-8-4-3-5-9-13)15(17)20-10-6-1-2-7-11-20/h3-5,8-9,17-18H,1-2,6-7,10-11H2	PJJUHTJTUHEASX-UHFFFAOYSA-N	C1CCCN(CC1)C(=N)C(=NNC2=CC=CC=C2)C#N	C15H19N5				lincs	LSM-20916;	;formula	C15H19N5
chebi:116901				1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-1-propanone		InChI=1S/C12H14N4O2/c1-3-10(17)16-12(13)14-11(15-16)8-4-6-9(18-2)7-5-8/h4-7H,3H2,1-2H3,(H2,13,14,15)	C12H14N4O2	246.266	CCC(=O)N1C(=NC(=N1)C2=CC=C(C=C2)OC)N	HWMGKKKOPJPABY-UHFFFAOYSA-N				lincs	LSM-28352;	;formula	C12H14N4O2
chebi:16162		chebi:25724	chebi:14700	chebi:11441		o-orsellinate		AMKYESDOVDKZKV-UHFFFAOYSA-M	orsellinate	InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1	Cc1cc(O)cc(O)c1C([O-])=O	C8H7O4	167.13878	2,4-dihydroxy-6-methylbenzoate		chebi:36084		metacyc	CPD-47;	;formula	C8H7O4;	;reaxys	14405027
chebi:34907				Paxilline		InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1	ACNHBCIZLNNLRS-UBGQALKQSA-N	C27H33NO4	Paxilline	CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccccc54)CC[C@@]3(O)C2=CC1=O	435.556				cas	57186-25-1;	;kegg	C13782;	;knapsack	C00023582;	;formula	C27H33NO4
chebi:29245				perbromic acid		LLYCMZGLHLKPPU-UHFFFAOYSA-N	BrHO4	[BrO3(OH)]	[H]O[Br](=O)(=O)=O	perbromic acid	HBrO4	InChI=1S/BrHO4/c2-1(3,4)5/h(H,2,3,4,5)	hydroxidotrioxidobromine	144.90954				gmelin	49524;	;formula	BrHO4
chebi:104012				1,2-dihexadec-9-enoyl-sn-glycero-3-cytidine 5'-diphosphate		950.043	CDP-1,2-dihexadec-9-enoyl-sn-glycerol	CDP-DG(16:1/16:1)	CDP-1,2-dihexadec-9-enoylglycerol	LBKBJHVQQNUXGQ-BQUKFSKHSA-N	C44H77N3O15P2	5'-O-[{[{(2R)-2,3-bis[(hexadec-9-enoyl)oxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine	O(C[C@@H](COC(CCCCCCCC=CCCCCCC)=O)OC(CCCCCCCC=CCCCCCC)=O)P(OP(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(N=C(C=C2)N)=O)(=O)O)(=O)O	InChI=1S/C44H77N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h13-16,31-32,36-37,41-43,50-51H,3-12,17-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/t36-,37-,41-,42-,43-/m1/s1		chebi:17962		pmid	22817898;	;formula	C44H77N3O15P2
chebi:118718				N-[(2-fluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		448.510	InChI=1S/C22H25FN2O5S/c1-15-6-9-18(10-7-15)31(28,29)25-20-11-8-17(30-21(20)14-26)12-22(27)24-13-16-4-2-3-5-19(16)23/h2-11,17,20-21,25-26H,12-14H2,1H3,(H,24,27)/t17-,20-,21-/m0/s1	C22H25FN2O5S	HGNKQCISEGSFPB-YYWHXJBOSA-N	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC=CC=C3F		chebi:35358		lincs	LSM-30167;	;formula	C22H25FN2O5S
chebi:77254				1,2-dilinoleoyl-sn-glycero-3-phosphate		InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37H,3-10,15-16,21-36H2,1-2H3,(H2,42,43,44)/b13-11-,14-12-,19-17-,20-18-/t37-/m1/s1	PA(18:2(9Z,12Z)/18:2(9Z,12Z))	1,2-di(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphate	1-18:2-2-18:2-phosphatidic acid	696.93410	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	OBXRDFNCKFWKNY-UCEXZFFASA-N	PA(18:2/18:2)	C39H69O8P	18:2-18:2-PA		chebi:75110		metacyc	CPD-8271;	;formula	C39H69O8P
chebi:5687				Heterodendrin		CQWWASNOGSDPRL-MPVQUNCYSA-N	Heterodendrin	CC(C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N	C11H19NO6	261.272	InChI=1S/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3/t6-,7-,8-,9+,10-,11-/m1/s1		chebi:23436		cas	66465-22-3;	;kegg	C08332;	;knapsack	C00001445;	;formula	C11H19NO6
chebi:97404				N-[(1R,3R,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-(dimethylamino)acetamide		AJOHYGOUUFRWKL-YIPBLFEHSA-N	C27H33N3O5	InChI=1S/C27H33N3O5/c1-29(2)15-25(32)28-19-7-8-23-21(11-19)22-12-20(34-24(16-31)27(22)35-23)13-26(33)30-10-9-17-5-3-4-6-18(17)14-30/h3-8,11,20,22,24,27,31H,9-10,12-16H2,1-2H3,(H,28,32)/t20-,22+,24-,27-/m1/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)N4CCC5=CC=CC=C5C4	479.569		chebi:22475		lincs	LSM-8783;	;formula	C27H33N3O5
chebi:85687				diacylglycerol 32:1		DG (32:1)	diacylglycerol (32:1)	566.8955	[*]OCC(CO[*])O[*]	C35H66O5		chebi:18035		formula	C35H66O5
chebi:97580				LSM-8959		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OCC(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO	535.676	QLIZXZIZGKFZES-UMTXDNHDSA-N	C31H41N3O5	InChI=1S/C31H41N3O5/c1-20(2)18-39-31(37)32(5)16-27-21(3)15-34(22(4)17-35)30(36)29-28(24-12-8-7-11-23(24)19-38-27)25-13-9-10-14-26(25)33(29)6/h7-14,20-22,27,35H,15-19H2,1-6H3/t21-,22+,27-/m1/s1		chebi:46867		lincs	LSM-8959;	;formula	C31H41N3O5
chebi:108306				N-(3,5-dichloro-2-pyridinyl)-2-methoxy-4-(methylthio)benzamide		InChI=1S/C14H12Cl2N2O2S/c1-20-12-6-9(21-2)3-4-10(12)14(19)18-13-11(16)5-8(15)7-17-13/h3-7H,1-2H3,(H,17,18,19)	343.230	COC1=C(C=CC(=C1)SC)C(=O)NC2=C(C=C(C=N2)Cl)Cl	WSHNWWOIVODKOD-UHFFFAOYSA-N	C14H12Cl2N2O2S		chebi:29256		lincs	LSM-19683;	;formula	C14H12Cl2N2O2S
chebi:63445				5-epi-alpha-selinene		5-epi-alpha-selinene	OZQAPQSEYFAMCY-RBSFLKMASA-N	204.35110	(2R,4aR,8aS)-4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene	InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1	5beta,7beta,10beta-eudesma-3,11-diene	[H][C@]1(CC[C@@]2(C)CCC=C(C)[C@@]2([H])C1)C(C)=C	C15H24				pmid	18658271;	;formula	C15H24;	;reaxys	4664137
chebi:118331				N-[2-[(2S,5S,6R)-5-[[(3-chloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-oxanecarboxamide		C21H30ClN3O5	C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)C2CCOCC2)CO)NC(=O)NC3=CC(=CC=C3)Cl	InChI=1S/C21H30ClN3O5/c22-15-2-1-3-16(12-15)24-21(28)25-18-5-4-17(30-19(18)13-26)6-9-23-20(27)14-7-10-29-11-8-14/h1-3,12,14,17-19,26H,4-11,13H2,(H,23,27)(H2,24,25,28)/t17-,18-,19-/m0/s1	439.934	PBAPATWUXUNVNP-FHWLQOOXSA-N				lincs	LSM-29780;	;formula	C21H30ClN3O5
chebi:106346				N-[[(2R,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide		InChI=1S/C22H25BrFN3O4/c1-13-10-27(14(2)12-28)22(30)18-8-16(23)9-25-20(18)31-19(13)11-26(3)21(29)15-4-6-17(24)7-5-15/h4-9,13-14,19,28H,10-12H2,1-3H3/t13-,14-,19+/m1/s1	WRXISDPBFZAALF-LPMFXHHGSA-N	494.354	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@H](C)CO	C22H25BrFN3O4				lincs	LSM-17706;	;formula	C22H25BrFN3O4
chebi:80817				Dehydroeburicoic acid		ONFPYGOMAADWAT-OXUZYLMNSA-N	468.71100	Dehydrotrametenolic acid	InChI=1S/C31H48O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h11,14,19,21-22,25-26,32H,3,9-10,12-13,15-18H2,1-2,4-8H3,(H,33,34)/t21-,22-,25+,26+,29-,30-,31+/m1/s1	CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(O)=O	C31H48O3		chebi:3098		kegg	C16950;	;formula	C31H48O3
chebi:95336				LSM-6702		InChI=1S/2C21H39N7O12/c2*1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h2*4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)	WZNZNGWAURCKCZ-UHFFFAOYSA-N	C42H78N14O24	CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O	1163.150				lincs	LSM-6702;	;formula	C42H78N14O24
chebi:29470				2-(Biaryl)carbapenems		C21H19NO4	ANDVEUKOOBWYKC-UHFFFAOYSA-N	349.381	CC(O)C1C2CC(=C(N2C1=O)C(O)=O)c1ccc(cc1)-c1ccccc1	2-(Biaryl)carbapenems	InChI=1S/C21H19NO4/c1-12(23)18-17-11-16(19(21(25)26)22(17)20(18)24)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,12,17-18,23H,11H2,1H3,(H,25,26)				kegg	C12019;	;formula	C21H19NO4
chebi:57424				(R)-3,3-dimethylmalate(2-)		KSAIICDEQGEQBK-VKHMYHEASA-L	InChI=1S/C6H10O5/c1-6(2,5(10)11)3(7)4(8)9/h3,7H,1-2H3,(H,8,9)(H,10,11)/p-2/t3-/m0/s1	CC(C)([C@@H](O)C([O-])=O)C([O-])=O	160.12470	(3R)-3-hydroxy-2,2-dimethylbutanedioate	C6H8O5	(R)-3-hydroxy-2,2-dimethylsuccinate		chebi:28965		formula	C6H8O5
chebi:38409				2,4-dichloromuconic acid		2,4-dichloro-2,4-hexadienedioic acid	2,4-dichlorohexa-2,4-dienedioic acid	210.99896	FHXOPKKNGKBBKG-UHFFFAOYSA-N	InChI=1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)	C6H4Cl2O4	[H]C(C(O)=O)=C(Cl)C([H])=C(Cl)C(O)=O		chebi:38422		formula	C6H4Cl2O4
chebi:108483				4-[[(cyclohexylamino)-oxomethyl]amino]benzoic acid methyl ester		KVNBYQOKHHJETJ-UHFFFAOYSA-N	C15H20N2O3	276.331	InChI=1S/C15H20N2O3/c1-20-14(18)11-7-9-13(10-8-11)17-15(19)16-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H2,16,17,19)	COC(=O)C1=CC=C(C=C1)NC(=O)NC2CCCCC2		chebi:36054		lincs	LSM-19859;	;formula	C15H20N2O3
chebi:23310				(1R,2S)-3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-diol		249.90556	cis-chlorobenzene dihydrodiol	O[C@H]1[C@@H](O)C(Cl)=C(Cl)C(Cl)=C1Cl	InChI=1S/C6H4Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h5-6,11-12H/t5-,6+	C6H4Cl4O2	(1R,2S)-3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-diol	QMPJUPQCSWMOMB-OLQVQODUSA-N				um-bbd_compid	c0775;	;kegg	C18238;	;formula	C6H4Cl4O2
chebi:93363				2-(1-naphthalenylmethyl)-4,5-dihydro-1H-imidazole		210.275	C1CN=C(N1)CC2=CC=CC3=CC=CC=C32	C14H14N2	InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16)	CNIIGCLFLJGOGP-UHFFFAOYSA-N				lincs	LSM-3737;	;formula	C14H14N2
chebi:131036				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		InChI=1S/C21H34N4O6S/c1-13(2)22-21(28)23-16-7-8-18-17(9-16)20(27)25(15(4)12-26)10-14(3)19(31-18)11-24(5)32(6,29)30/h7-9,13-15,19,26H,10-12H2,1-6H3,(H2,22,23,28)/t14-,15+,19+/m0/s1	470.585	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	IGDQWSJWXZKUIQ-QMTMVMCOSA-N	C21H34N4O6S		chebi:35618		lincs	LSM-42584;	;formula	C21H34N4O6S
chebi:119700				N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		C25H36N4O6	ZBLNAKCVTQSUGS-XQBPLPMBSA-N	InChI=1S/C25H36N4O6/c1-18-14-29(19(2)17-30)25(32)21-12-20(6-5-9-33-4)13-26-24(21)35-22(18)15-27(3)23(31)16-28-7-10-34-11-8-28/h12-13,18-19,22,30H,7-11,14-17H2,1-4H3/t18-,19+,22-/m1/s1	488.578	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)CN3CCOCC3)[C@@H](C)CO				lincs	LSM-31145;	;formula	C25H36N4O6
chebi:7819				oxamniquine		rac-6-hydroxymethyl-2-isopropylaminomethyl-7-nitro-1,2,3,4-tetrahydroquinoline	rac-1,2,3,4-tetrahydro-2-{[(1-methylethyl)amino]methyl}-7-nitro-6-quinolinemethanol	oxamniquina	6-hydroxymethyl-2-isopropylaminomethyl-7-nitro-1,2,3,4-tetrahydroquinoline	279.33480	rac-oxamniquine	UK 4271	Mansil	UK4271	(+-)-{2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol	1,2,3,4-tetrahydro-2-{[(1-methylethyl)amino]methyl}-7-nitro-6-quinolinemethanol	(+-)-1,2,3,4-tetrahydro-2-{[(1-methylethyl)amino]methyl}-7-nitro-6-quinolinemethanol	oxamniquine	C14H21N3O3	oxamniquinum	(+-)-6-hydroxymethyl-2-isopropylaminomethyl-7-nitro-1,2,3,4-tetrahydroquinoline	UK-4271	rac-{2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol	Vansil				wikipedia	Oxamniquine;	;pdbechem	OAQ;	;kegg	D00460	C07341;	;hmdb	HMDB15228;	;formula	C14H21N3O3;	;patent	US3821228;	;cas	21738-42-1;	;drugbank	DB01096;	;pmid	4977703	17988075	734715	11516919	2490562	21500322	3127959	3082231	1198006	10321028	4203813	349665	2083150	23450530	2638729	7767464	8839672	4205106	823880;	;reaxys	485597
chebi:92116				2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylethanamine		InChI=1S/C21H29NO4/c1-22(12-10-16-6-8-18(23-2)20(14-16)25-4)13-11-17-7-9-19(24-3)21(15-17)26-5/h6-9,14-15H,10-13H2,1-5H3	OXZMQFKVNVQMLI-UHFFFAOYSA-N	CN(CCC1=CC(=C(C=C1)OC)OC)CCC2=CC(=C(C=C2)OC)OC	359.460	C21H29NO4		chebi:51681		lincs	LSM-2117;	;formula	C21H29NO4
chebi:63622		chebi:9206		sotalol		N-{4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl}methanesulfonamide	272.36400	sotalol	CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1	ZBMZVLHSJCTVON-UHFFFAOYSA-N	Sotalol	C12H20N2O3S	beta-cardone	InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3	4'-(1-hydroxy-2-(isopropylamino)ethyl)methane sulfonanilide	sotalolum		chebi:23981	chebi:35358	chebi:35681		wikipedia	Sotalol;	;lincs	LSM-1465;	;kegg	C07309	D08525;	;hmdb	HMDB14632;	;formula	C12H20N2O3S;	;cas	3930-20-9;	;drugbank	DB00489;	;pmid	21854895	20562595	21553267;	;reaxys	2380820
chebi:100334				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		ISBRQPNQXSURAN-CBYRCLPRSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	InChI=1S/C28H34N2O6/c1-17(18-5-3-2-4-6-18)29-26(32)15-21-14-23-22-13-20(30-28(33)19-9-11-34-12-10-19)7-8-24(22)36-27(23)25(16-31)35-21/h2-8,13,17,19,21,23,25,27,31H,9-12,14-16H2,1H3,(H,29,32)(H,30,33)/t17-,21-,23+,25+,27-/m1/s1	C28H34N2O6	494.580				lincs	LSM-11709;	;formula	C28H34N2O6
chebi:79192				6-acetamido-2-oxohexanoate		InChI=1S/C8H13NO4/c1-6(10)9-5-3-2-4-7(11)8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-1	6-(acetylamino)-2-oxohexanoate	2-oxo-6-acetamidocaproate	186.18570	CC(=O)NCCCCC(=O)C([O-])=O	NGCXIFFZXAZRAF-UHFFFAOYSA-M	6-acetamido-2-oxohexanoate	2-keto-6-acetamidocaproate	C8H12NO4	2-keto-6-acetamidohexanoate		chebi:35179		metacyc	2-KETO-6-ACETAMIDOCAPROATE;	;formula	C8H12NO4
chebi:86867				lignin cw compound-3056		CCOC(\\C(=C\\C1=CC(=C(C(=C1)OC)O)OC)\\OC2=CC=CC=C2OC)=O	C20H22O7	374.136553044	InChI=1S/C20H22O7/c1-5-26-20(22)18(27-15-9-7-6-8-14(15)23-2)12-13-10-16(24-3)19(21)17(11-13)25-4/h6-12,21H,5H2,1-4H3/b18-12-	PRNBUFSGABYIIJ-PDGQHHTCSA-N		chebi:35910		formula	C20H22O7
chebi:71826				phosphatidylethanolamine O-30:1 zwitterion		PE(O-30:1)	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	C35H70NO7P	phosphatidylethanolamine(O-30:1)	PE O-30:1	647.9066		chebi:68488		formula	C35H70NO7P
chebi:48048				salinosporamide C		283.75036	(4aR,8aS,9S,9aR)-2-(2-chloroethyl)-9-hydroxy-1-methyl-4a,7,8,8a,9,9a-hexahydro-3H-pyrrolo[1,2-a]indole-3,6(5H)-dione	LSKWKCUUZBBJFE-LOWDOPEQSA-N	InChI=1S/C14H18ClNO3/c1-7-9(4-5-15)14(19)16-11-6-8(17)2-3-10(11)13(18)12(7)16/h10-13,18H,2-6H2,1H3/t10-,11+,12+,13-/m0/s1	[H][C@]12CCC(=O)C[C@@]1([H])N1C(=O)C(CCCl)=C(C)[C@]1([H])[C@H]2O	C14H18ClNO3				formula	C14H18ClNO3
chebi:84701				N-[(13Z)-docosenoyl]sphingosine		Cer(d18:1/22:1(13Z))	620.04430	(13Z)-N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]docos-13-enamide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC\\C=C/CCCCCCCC	C40H77NO3	InChI=1S/C40H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,33,35,38-39,42-43H,3-16,19-32,34,36-37H2,1-2H3,(H,41,44)/b18-17-,35-33+/t38-,39+/m0/s1	YHMJTZZWEXBHQK-MUDOESHNSA-N		chebi:52639		hmdb	HMDB11775;	;formula	C40H77NO3
chebi:71270				alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->3)-D-GalpNAc		HMTGZRFHWKZHAH-DOUGQDMVSA-N	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1[C@@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O	N-acetyl-alpha-D-glucosyl-(1->4)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine	GlcNAcalpha1-4Galbeta1-3GalNAc	586.54090	InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)13(30)8(3-25)37-21(11)39-18-10(5-27)38-22(17(34)16(18)33)40-19-12(24-7(2)29)20(35)36-9(4-26)14(19)31/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18+,19-,20?,21-,22+/m1/s1	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose	C22H38N2O16	alpha-D-GlcNAc-(1->4)-beta-D-Gal-(1->3)-D-GalNAc				pmid	19443021;	;formula	C22H38N2O16
chebi:20339				4-chloroindole-3-acetic acid		OC(=O)Cc1c[nH]c2cccc(Cl)c12	209.62876	4-Cl-IAA	4-chloroindolyl-3-acetic acid	4-chloroindole-3-acetic acid	C10H8ClNO2	WNCFBCKZRJDRKZ-UHFFFAOYSA-N	(4-chloro-1H-indol-3-yl)acetic acid	InChI=1S/C10H8ClNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14)	4-chloro-1H-indole-3-acetic acid		chebi:37843		cas	2519-61-1;	;beilstein	170659;	;formula	C10H8ClNO2
chebi:8203				Picrasin C		CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@H](O)C(=O)[C@]4(C)[C@@H]([C@@H]1OC(C)=O)[C@]23C	Picrasin C	422.513	Quassin	C23H34O7	InChI=1S/C23H34O7/c1-10-7-15(25)21(27)23(5)13(10)8-16-22(4)14(9-17(26)30-16)11(2)18(28-6)19(20(22)23)29-12(3)24/h10-11,13-16,18-20,25H,7-9H2,1-6H3/t10-,11-,13+,14+,15+,16-,18+,19-,20+,22-,23+/m1/s1	XTAVFXFXCFHNNF-SEMNJSAISA-N	Nigakilactone J				cas	33804-89-6;	;kegg	C08776;	;knapsack	C00003724;	;formula	C23H34O7
chebi:68948				(9E,11E)-13-Oxooctadeca-9,11-dienoic acid		C18H30O3	InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+	CCCCCC(=O)\\C=C\\C=C\\CCCCCCCC(O)=O	294.42900	JHXAZBBVQSRKJR-KDFHGORWSA-N				pmid	22060189;	;formula	C18H30O3
chebi:4883				ethidium bromide		Ethidium bromide	3,8-diamino-5-ethyl-6-phenylphenanthridinium bromide	C21H20N3.Br	C21H20BrN3	EtBr	Homidium bromide	Dromilac	InChI=1S/C21H19N3.BrH/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;/h3-13,23H,2,22H2,1H3;1H	2,7-diamino-10-ethyl-9-phenylphenanthridinium bromide	ZMMJGEGLRURXTF-UHFFFAOYSA-N	[Br-].CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12	394.30800	2,7-diamino-9-phenyl-10-ethylphenanthridinium bromide				beilstein	3642536;	;cas	1239-45-8;	;kegg	C11161;	;formula	C21H20N3.Br	C21H20BrN3
chebi:91556				1-[5-(thiophen-2-ylmethoxy)-1H-indol-3-yl]-2-propanamine		CC(CC1=CNC2=C1C=C(C=C2)OCC3=CC=CS3)N	286.394	ALFGDCNSEBJYSP-UHFFFAOYSA-N	C16H18N2OS	InChI=1S/C16H18N2OS/c1-11(17)7-12-9-18-16-5-4-13(8-15(12)16)19-10-14-3-2-6-20-14/h2-6,8-9,11,18H,7,10,17H2,1H3				lincs	LSM-1351;	;formula	C16H18N2OS
chebi:106353				N-[[(2R,3S)-8-(2-cyclopentylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-pyridinecarboxamide		OOKFQDXWWBGNFU-DFIYOIEZSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCC3)O[C@H]1CN(C)C(=O)C4=CC=NC=C4)[C@H](C)CO	InChI=1S/C28H34N4O4/c1-19-16-32(20(2)18-33)28(35)24-14-22(9-8-21-6-4-5-7-21)15-30-26(24)36-25(19)17-31(3)27(34)23-10-12-29-13-11-23/h10-15,19-21,25,33H,4-7,16-18H2,1-3H3/t19-,20+,25-/m0/s1	490.595	C28H34N4O4		chebi:25529		lincs	LSM-17713;	;formula	C28H34N4O4
chebi:83837				\{2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl\}(imidazol-1-yl)methanone		{2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl}(1H-imidazol-1-yl)methanone	C19H24ClN3O2	FJBGIXKIXPUXBY-UHFFFAOYSA-N	361.86600	CC1(C)COC(C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1	InChI=1S/C19H24ClN3O2/c1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15/h6-9,11-12,14H,4-5,10,13H2,1-3H3				formula	C19H24ClN3O2
chebi:66963				Delta(9)-tetrahydrocannabinolate		Delta(9)-tetrahydrocannabinolate	[H][C@@]12CCC(C)=C[C@@]1([H])c1c(O)c(C([O-])=O)c(CCCCC)cc1OC2(C)C	C22H29O4	Delta(1)-tetrahydrocannabinolate	Delta(9)-THCA	357.46330	(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-2-carboxylate	InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/p-1/t15-,16-/m1/s1	UCONUSSAWGCZMV-HZPDHXFCSA-M		chebi:36059		pmid	16511162	15190053;	;formula	C22H29O4;	;metacyc	CPD-7169
chebi:124952				[(3aR,4S,9bS)-4-(hydroxymethyl)-8-[2-(3-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(2-fluorophenyl)methanone		InChI=1S/C29H27FN2O3/c1-31-26-13-12-20(11-10-19-6-5-7-21(16-19)35-2)17-24(26)28-23(27(31)18-33)14-15-32(28)29(34)22-8-3-4-9-25(22)30/h3-9,12-13,16-17,23,27-28,33H,14-15,18H2,1-2H3/t23-,27+,28-/m0/s1	470.536	CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C#CC4=CC(=CC=C4)OC)C(=O)C5=CC=CC=C5F)CO	C29H27FN2O3	ZIHNQNZFMFWGSA-LBNPDIFZSA-N				lincs	LSM-36411;	;formula	C29H27FN2O3
chebi:78192				1-lysophosphatidylcholine		C9H19NO7PR	2-acylglycero-3-phosphocholine	C[N+](C)(C)CCOP([O-])(=O)OCC(CO)OC([*])=O		chebi:60479		formula	C9H19NO7PR
chebi:41584				6-O-phosphono-beta-D-psicofuranosonic acid		6-O-phosphono-beta-D-psicofuranosonic acid	LXQWHMQOSMCJIZ-HCRRSRSNSA-N	InChI=1S/C6H11O10P/c7-3-2(1-15-17(12,13)14)16-6(11,4(3)8)5(9)10/h2-4,7-8,11H,1H2,(H,9,10)(H2,12,13,14)/t2-,3-,4-,6+/m1/s1	[H]OC(=O)[C@@]1(O[H])O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]	274.11930	C6H11O10P	(2R,3R,4S,5R)-2,3,4-TRIHYDROXY-5-[(PHOSPHONATOOXY)METHYL]TETRAHYDROFURAN-2-CARBOXYLIC ACID				pdbechem	CKP;	;formula	C6H11O10P
chebi:94713				9-[3-[(3S,5R)-3,5-dimethyl-1-piperazinyl]propyl]carbazole		321.460	C21H27N3	C[C@@H]1CN(C[C@@H](N1)C)CCCN2C3=CC=CC=C3C4=CC=CC=C42	InChI=1S/C21H27N3/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3/t16-,17+	GUDVQJXODNJRIJ-CALCHBBNSA-N				lincs	LSM-5777;	;formula	C21H27N3
chebi:87573				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		2210.01400	InChI=1S/C84H140N6O61/c1-19(101)85-37-50(114)64(30(12-96)131-73(37)128)143-76-40(88-22(4)104)52(116)68(34(16-100)138-76)147-82-63(127)70(149-84-72(58(122)47(111)29(11-95)136-84)151-78-42(90-24(6)106)54(118)67(33(15-99)140-78)146-81-62(126)57(121)46(110)28(10-94)135-81)69(148-75-38(86-20(2)102)49(113)43(107)25(7-91)132-75)36(142-82)18-130-83-71(150-77-41(89-23(5)105)53(117)66(32(14-98)139-77)145-80-61(125)56(120)45(109)27(9-93)134-80)59(123)48(112)35(141-83)17-129-74-39(87-21(3)103)51(115)65(31(13-97)137-74)144-79-60(124)55(119)44(108)26(8-92)133-79/h25-84,91-100,107-128H,7-18H2,1-6H3,(H,85,101)(H,86,102)(H,87,103)(H,88,104)(H,89,105)(H,90,106)/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,60-,61-,62-,63+,64-,65-,66-,67-,68-,69-,70-,71+,72+,73?,74-,75+,76+,77+,78+,79+,80+,81+,82+,83+,84-/m1/s1	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	Galb1-4GlcNAcb1-6(Galb1-4GlcNAcb1-2)Mana1-6(GlcNAcb1-4)(Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAc	N-acetyl-beta-D-glucosaminyl-(1->4)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl-(1->6)]-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	C84H140N6O61	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)]-alpha-D-Man-(1->6)-[beta-D-GlcNAc-(1->4)]-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc	ADCXWZASKQTREK-QUNIPFAQSA-N				pmid	25568069;	;formula	C84H140N6O61
chebi:132590				phosphatidylcholine P-38:6		309.253	Phosphatidylcholine(P-38:6)	GPCho(P-38:6)	PC(P-38:6)	C46H80NO7P	C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*	PC P-38:6		chebi:17810		formula	C46H80NO7P
chebi:72400				lysophosphatidylethanolamine zwitterion 26:1		lysophosphatidylethanolamine (26:1)	LPE 26:1	C31H61NO7P	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	590.7954	LPE(26:1)		chebi:67274		formula	C31H61NO7P
chebi:18357		chebi:1	chebi:14668	chebi:25592	chebi:258884	chebi:43725		(R)-noradrenaline		norepinephrine	NC[C@H](O)c1ccc(O)c(O)c1	norepinephrinum	(-)-noradrenaline	(R)-(-)-norepinephrine	L-NOREPINEPHRINE	169.17780	(R)-norepinephrine	(R)-4-(2-amino-1-hydroxyethyl)-1,2-benzenediol	Arterenol	(-)-norepinephrine	(-)-arterenol	C8H11NO3	Norepinephrine	4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol	norepinefrina	L-Noradrenaline	SFLSHLFXELFNJZ-QMMMGPOBSA-N	4-[(1R)-2-Amino-1-hydroxyethyl]-1,2-benzenediol	Noradrenaline	InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1		chebi:33569		wikipedia	Norepinephrine;	;cas	51-41-2;	;pdbechem	LT4	LNR;	;kegg	C00547	D00076;	;hmdb	HMDB00216;	;formula	C8H11NO3;	;beilstein	2804840	4231961;	;drugbank	DB00368;	;reaxys	2804840;	;knapsack	C00001424
chebi:133655				1-hexadecanoyl-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine		(19R)-25-amino-22-hydroxy-16,22-dioxo-17,21,23-trioxa-22lambda(5)-phosphapentacosan-19-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	LMWFNZUKABEGHS-CISNCOODSA-N	phosphatidylethanolamine(16:0/20:3)	GPEtn(16:0/20:3w6)	PE(16:0/20:3w6)	1-palmitoyl-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine	PE(16:0/20:3n6)	GPE(16:0/20:3)	GPEtn(16:0/20:3)	1-hexadecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-glycero-3-phosphoethanolamine	PE(16:0/20:3(8Z,11Z,14Z))	C41H76NO8P	GPEtn(36:3)	P(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(=O)(OCCN)O	742.019	InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,39H,3-10,12,14-16,19,21,23-38,42H2,1-2H3,(H,45,46)/b13-11-,18-17-,22-20-/t39-/m1/s1	1-hexadecanoyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphoethanolamine	phosphatidylethanolamine(16:0/20:3w6)	1-hexadecanoyl-2-[(8Z,11Z,14Z)-icosatrienoyl]-sn-glycero-3-phosphoethanolamine	1-palmitoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphoethanolamine	GPEtn(16:0/20:3n6)	phosphatidylethanolamine(16:0/20:3n6)	phosphatidylethanolamine(36:3)	PE(16:0/20:3)	PE(36:3)		chebi:64674		hmdb	HMDB08936;	;formula	C41H76NO8P;	;lipid_maps_instance	LMGP02011222
chebi:48005				gamma-L-glutamylputrescine		gamma-L-Glutamylputrescine	NCCCCNC(=O)CC[C@H](N)C(O)=O	InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1	217.26558	N(5)-(4-aminobutyl)-L-glutamine	WKGTVHGVLRCTCF-ZETCQYMHSA-N	C9H19N3O3		chebi:48006	chebi:83822		kegg	C15699;	;formula	C9H19N3O3
chebi:13997				citramalate(2-)		146.09810	CC(O)(CC([O-])=O)C([O-])=O	2-hydroxy-2-methylsuccinate	C5H6O5	2-hydroxy-2-methylbutanedioate	2-methylmalate	XFTRTWQBIOMVPK-UHFFFAOYSA-L	InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2		chebi:28965		reaxys	3944359;	;formula	C5H6O5
chebi:114252				6,7-bis(4-aminophenyl)pteridine-2,4-diamine		InChI=1S/C18H16N8/c19-11-5-1-9(2-6-11)13-14(10-3-7-12(20)8-4-10)24-17-15(23-13)16(21)25-18(22)26-17/h1-8H,19-20H2,(H4,21,22,24,25,26)	C18H16N8	344.374	SAYBETLMUROXMO-UHFFFAOYSA-N	C1=CC(=CC=C1C2=NC3=C(N=C2C4=CC=C(C=C4)N)N=C(N=C3N)N)N				lincs	LSM-25712;	;formula	C18H16N8
chebi:58184				L-tyrosiniumyl-L-arginine(1+)		InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/p+1/t11-,12-/m0/s1	L-tyrosiniumyl-L-arginine cation	JXNRXNCCROJZFB-RYUDHWBXSA-O	338.38220	C15H24N5O4	NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O				formula	C15H24N5O4
chebi:69925				Clauraila D		InChI=1S/C18H15NO3/c1-18(2)6-5-11-16(22-18)4-3-13-17(11)12-7-10(9-20)15(21)8-14(12)19-13/h3-9,19,21H,1-2H3	293.31660	C18H15NO3	FKVAMCZERBVNQE-UHFFFAOYSA-N	9-hydroxy-3,3-dimethyl-7H-pyrano[2,3-c]carbazole-10-carbaldehyde	CC1(C)Oc2ccc3[nH]c4cc(O)c(C=O)cc4c3c2C=C1				pmid	21302964;	;formula	C18H15NO3
chebi:130850				N-[(3R,9S,10S)-9-[[[anilino(oxo)methyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		InChI=1S/C33H45F3N4O6/c1-22-19-40(23(2)21-41)31(43)27-18-26(37-30(42)15-16-33(34,35)36)13-14-28(27)46-24(3)10-8-9-17-45-29(22)20-39(4)32(44)38-25-11-6-5-7-12-25/h5-7,11-14,18,22-24,29,41H,8-10,15-17,19-21H2,1-4H3,(H,37,42)(H,38,44)/t22-,23-,24+,29+/m0/s1	650.730	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3	UYKGAEVYWNTSSF-PHBCIFJZSA-N	C33H45F3N4O6		chebi:24995		lincs	LSM-42399;	;formula	C33H45F3N4O6
chebi:114698				1-[(1-tert-butyl-5-tetrazolyl)-thiophen-2-ylmethyl]-3,4-dihydro-2H-quinoline		PKBQJMQIGGMRNY-UHFFFAOYSA-N	C19H23N5S	InChI=1S/C19H23N5S/c1-19(2,3)24-18(20-21-22-24)17(16-11-7-13-25-16)23-12-6-9-14-8-4-5-10-15(14)23/h4-5,7-8,10-11,13,17H,6,9,12H2,1-3H3	353.486	CC(C)(C)N1C(=NN=N1)C(C2=CC=CS2)N3CCCC4=CC=CC=C43				lincs	LSM-26160;	;formula	C19H23N5S
chebi:5868				Imazalil nitrate		Imazalil nitrate	KJTYJTCKKSDSQF-UHFFFAOYSA-N	360.19300	O[N+]([O-])=O.Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1	C14H14Cl2N2O.HNO3	InChI=1S/C14H14Cl2N2O.HNO3/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16;2-1(3)4/h2-6,8,10,14H,1,7,9H2;(H,2,3,4)	C14H15Cl2N3O4				cas	33586-66-2;	;kegg	C11219;	;formula	C14H14Cl2N2O.HNO3	C14H15Cl2N3O4
chebi:70878				N-hexadecanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		707.01680	CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	InChI=1S/C38H79N2O7P/c1-7-8-9-10-11-12-13-14-15-16-21-24-27-30-37(42)39-35(33-47-48(44,45)46-32-31-40(4,5)6)38(43)36(41)29-26-23-20-18-17-19-22-25-28-34(2)3/h34-36,38,41,43H,7-33H2,1-6H3,(H-,39,42,44,45)/t35-,36+,38-/m0/s1	FFCUZIKTXSYZDJ-BEAALGTASA-N	C38H79N2O7P		chebi:70776		formula	C38H79N2O7P
chebi:130271				1-[(2R,3R)-6-[(2-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone		384.900	C22H25ClN2O2	IFCFYBSWSRJDGI-PZJWPPBQSA-N	CCC(=O)N1[C@H]([C@H](C12CN(C2)CC3=CC=CC=C3Cl)C4=CC=CC=C4)CO	InChI=1S/C22H25ClN2O2/c1-2-20(27)25-19(13-26)21(16-8-4-3-5-9-16)22(25)14-24(15-22)12-17-10-6-7-11-18(17)23/h3-11,19,21,26H,2,12-15H2,1H3/t19-,21+/m0/s1				lincs	LSM-41820;	;formula	C22H25ClN2O2
chebi:2268				7-Hydroxyflavone		238.239	C15H10O3	7-Hydroxyflavone	Oc1ccc2c(c1)oc(cc2=O)-c1ccccc1	MQGPSCMMNJKMHQ-UHFFFAOYSA-N	InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H	7-Hydroxy-2-phenyl-4-benzopyrone				cas	6665-86-7;	;lincs	LSM-4663;	;kegg	C11264;	;knapsack	C00020218;	;formula	C15H10O3
chebi:79440				3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol		C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(CC[C@]34C)=C3C=CC=C3)[C@@H]1CC[C@@H]2O	InChI=1S/C24H34O/c1-23-13-11-17(16-5-3-4-6-16)15-18(23)7-8-19-20-9-10-22(25)24(20,2)14-12-21(19)23/h3-6,18-22,25H,7-15H2,1-2H3/t18-,19-,20-,21-,22-,23-,24-/m0/s1	338.52620	C24H34O	OYOVFIJVSKWVLT-LQDRYOBXSA-N				kegg	C14915;	;formula	C24H34O
chebi:91169				12-sulfooxy-9,10-dihydrojasmonic acid		{(1R,2R)-3-oxo-2-[5-(sulfooxy)pentyl]cyclopentyl}acetic acid	308.350	InChI=1S/C12H20O7S/c13-11-6-5-9(8-12(14)15)10(11)4-2-1-3-7-19-20(16,17)18/h9-10H,1-8H2,(H,14,15)(H,16,17,18)/t9-,10-/m1/s1	CJUJDLFIAYZPPV-NXEZZACHSA-N	9,10-Dihydrohydroxy-JA Sulfate	C(=O)(O)C[C@@H]1[C@H](C(CC1)=O)CCCCCOS(O)(=O)=O	C12H20O7S		chebi:23747	chebi:29281		formula	C12H20O7S
chebi:105380				4-chloro-N-[3-(N-methylanilino)-1,4-dioxo-2-naphthalenyl]benzamide		C24H17ClN2O3	416.857	CN(C1=CC=CC=C1)C2=C(C(=O)C3=CC=CC=C3C2=O)NC(=O)C4=CC=C(C=C4)Cl	MQJYHVVZGORUOI-UHFFFAOYSA-N	InChI=1S/C24H17ClN2O3/c1-27(17-7-3-2-4-8-17)21-20(26-24(30)15-11-13-16(25)14-12-15)22(28)18-9-5-6-10-19(18)23(21)29/h2-14H,1H3,(H,26,30)		chebi:132142		lincs	LSM-16743;	;formula	C24H17ClN2O3
chebi:115546				N-(3,4-dimethylphenyl)-2-[[1-(phenylmethyl)-2-imidazolyl]thio]acetamide		CC1=C(C=C(C=C1)NC(=O)CSC2=NC=CN2CC3=CC=CC=C3)C	NEUCIWKTRFNBDI-UHFFFAOYSA-N	InChI=1S/C20H21N3OS/c1-15-8-9-18(12-16(15)2)22-19(24)14-25-20-21-10-11-23(20)13-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3,(H,22,24)	351.467	C20H21N3OS		chebi:13248		lincs	LSM-27003;	;formula	C20H21N3OS
chebi:107892				4-bromo-3-nitrobenzoic acid [2-[anilino(oxo)methyl]phenyl] ester		InChI=1S/C20H13BrN2O5/c21-16-11-10-13(12-17(16)23(26)27)20(25)28-18-9-5-4-8-15(18)19(24)22-14-6-2-1-3-7-14/h1-12H,(H,22,24)	C20H13BrN2O5	C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2OC(=O)C3=CC(=C(C=C3)Br)[N+](=O)[O-]	441.232	ONLMRIYNWGCRLQ-UHFFFAOYSA-N				lincs	LSM-19269;	;formula	C20H13BrN2O5
chebi:111119				1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C	InChI=1S/C30H47N5O6/c1-19-16-35(20(2)18-36)29(37)25-15-24(33(6)7)12-13-26(25)40-21(3)11-9-10-14-39-27(19)17-34(8)30(38)31-28-22(4)32-41-23(28)5/h12-13,15,19-21,27,36H,9-11,14,16-18H2,1-8H3,(H,31,38)/t19-,20+,21+,27-/m0/s1	573.725	AQPDNHSQVUKPGE-XTYKIWRDSA-N	C30H47N5O6		chebi:24995		lincs	LSM-22562;	;formula	C30H47N5O6
chebi:31965				pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)		519.43160	O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1O	InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)23-16(7-13-14(27)5-12(26)6-15(13)35-23)36-24-22(33)21(32)20(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,20-22,24,31-33H,8-9H2,(H3-,25,26,27,28,29)/p+1/t17-,20-,21+,22-,24-/m1/s1	XLZUBCUKXQFBKB-JZWLZXDTSA-O	Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)	C24H23O13	5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside		chebi:22798		cas	165070-68-8;	;beilstein	4914695;	;kegg	C12642;	;knapsack	C00006755;	;formula	C24H23O13
chebi:115090				3-(4-fluorophenyl)-N-[3-(1-imidazolyl)propyl]-1-phenyl-4-pyrazolecarboxamide		C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)F)C(=O)NCCCN4C=CN=C4	C22H20FN5O	389.426	YWHQYJNDMHIWAA-UHFFFAOYSA-N	InChI=1S/C22H20FN5O/c23-18-9-7-17(8-10-18)21-20(15-28(26-21)19-5-2-1-3-6-19)22(29)25-11-4-13-27-14-12-24-16-27/h1-3,5-10,12,14-16H,4,11,13H2,(H,25,29)				lincs	LSM-26551;	;formula	C22H20FN5O
chebi:75225				D-galactosyl-N-acylphytosphingosine		D-galactosyl-N-acylphytosphingosines		chebi:36498		
chebi:99172				2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-thiazolyl)acetamide		C1C[C@H]2[C@@H](COC[C@H](CN2)O)O[C@H]1CC(=O)NC3=NC=CS3	InChI=1S/C14H21N3O4S/c18-9-6-16-11-2-1-10(21-12(11)8-20-7-9)5-13(19)17-14-15-3-4-22-14/h3-4,9-12,16,18H,1-2,5-8H2,(H,15,17,19)/t9-,10+,11-,12+/m0/s1	C14H21N3O4S	LPUMVFGYOYFXDR-WHOHXGKFSA-N	327.401				lincs	LSM-10551;	;formula	C14H21N3O4S
chebi:24484				heme-L-histidine		histidyl heme	heme-L-histidine		chebi:84076		formula	
chebi:121242				2-cyano-N-(2,4-dimethylphenyl)-3-(3-thiophenyl)-2-propenamide		CC1=CC(=C(C=C1)NC(=O)C(=CC2=CSC=C2)C#N)C	C16H14N2OS	OKUJXVMEDWECEW-UHFFFAOYSA-N	282.362	InChI=1S/C16H14N2OS/c1-11-3-4-15(12(2)7-11)18-16(19)14(9-17)8-13-5-6-20-10-13/h3-8,10H,1-2H3,(H,18,19)		chebi:13248		lincs	LSM-32685;	;formula	C16H14N2OS
chebi:86634				G b S OH		364.152203108	InChI=1S/C19H24O7/c1-11-7-15(24-3)19(16(8-11)25-4)26-17(10-20)18(22)12-5-6-13(21)14(9-12)23-2/h5-9,17-18,20-22H,10H2,1-4H3	CC1=CC(=C(C(=C1)OC)OC(CO)C(C=2C=CC(=C(C2)OC)O)O)OC	C19H24O7	HNYPHLUXZLFQKB-UHFFFAOYSA-N				formula	C19H24O7
chebi:127853				(2R)-2-[(4S,5S)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		CCCN(C)C[C@@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC3=CC=CC=C3)[C@H](C)CO)C	470.626	KSPMYNSTGYPJSZ-BPYKYCOYSA-N	C26H34N2O4S	InChI=1S/C26H34N2O4S/c1-5-15-27(4)18-25-20(2)17-28(21(3)19-29)33(30,31)26-14-13-23(16-24(26)32-25)12-11-22-9-7-6-8-10-22/h6-10,13-14,16,20-21,25,29H,5,15,17-19H2,1-4H3/t20-,21+,25+/m0/s1		chebi:35618		lincs	LSM-39409;	;formula	C26H34N2O4S
chebi:46727				quartz		Tiefquarz	silicon oxide	alpha-quartz	O2Si	Quartz	Quarz		chebi:30563		cas	14808-60-7;	;kegg	C16459;	;formula	O2Si
chebi:71406				(R)-adrenaline(1+)		InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/p+1/t9-/m0/s1	(R)-adrenaline cation	C9H14NO3	(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxy-N-methylethanaminium	L-epinephrine cation	L-epinephrine(1+)	184.21240	C[NH2+]C[C@H](O)c1ccc(O)c(O)c1	R-adrenaline	UCTWMZQNUQWSLP-VIFPVBQESA-O				metacyc	L-EPINEPHRINE;	;formula	C9H14NO3
chebi:65583				dragomabin		N-methyl-N-[(2S)-2-methyloct-7-ynoyl]-L-phenylalanyl-L-alanyl-N-methyl-L-alanyl-Nalpha,O-dimethyl-L-tyrosinamide	COc1ccc(C[C@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)CCCCC#C)C(N)=O)cc1	661.83070	C37H51N5O6	InChI=1S/C37H51N5O6/c1-9-10-11-13-16-25(2)35(45)42(7)32(24-28-17-14-12-15-18-28)34(44)39-26(3)36(46)40(5)27(4)37(47)41(6)31(33(38)43)23-29-19-21-30(48-8)22-20-29/h1,12,14-15,17-22,25-27,31-32H,10-11,13,16,23-24H2,2-8H3,(H2,38,43)(H,39,44)/t25-,26-,27-,31-,32-/m0/s1	JAYHQHZOWYDLDQ-PONGSQKHSA-N		chebi:46895		pmid	17441769	19424997;	;formula	C37H51N5O6;	;reaxys	11195402
chebi:110217				N-[(1R,3R,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)N5CCC6=CC=CC=C6C5	C28H32N2O5	InChI=1S/C28H32N2O5/c31-16-25-28-23(22-12-20(7-8-24(22)35-28)29-26(32)11-17-5-6-17)13-21(34-25)14-27(33)30-10-9-18-3-1-2-4-19(18)15-30/h1-4,7-8,12,17,21,23,25,28,31H,5-6,9-11,13-16H2,(H,29,32)/t21-,23+,25-,28-/m1/s1	HDZKHFXEQLFVHO-YZDMAOCNSA-N	476.565				lincs	LSM-21666;	;formula	C28H32N2O5
chebi:115039				2-(methylthio)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one		C16H14N4OS	CSC1=NN2C=C3C(=NC2=N1)CC(CC3=O)C4=CC=CC=C4	WORTWKUTRHMYIY-UHFFFAOYSA-N	310.375	InChI=1S/C16H14N4OS/c1-22-16-18-15-17-13-7-11(10-5-3-2-4-6-10)8-14(21)12(13)9-20(15)19-16/h2-6,9,11H,7-8H2,1H3				lincs	LSM-26501;	;formula	C16H14N4OS
chebi:119332				LSM-30781		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@H](C)C(C)C)C4=CC=CC=C4N2C)[C@H](C)CO	BIOSPGAGQAHCPR-TUEWKVEFSA-N	InChI=1S/C32H44N4O4/c1-20(2)23(5)33-32(39)34(6)17-28-21(3)16-36(22(4)18-37)31(38)30-29(25-13-9-8-12-24(25)19-40-28)26-14-10-11-15-27(26)35(30)7/h8-15,20-23,28,37H,16-19H2,1-7H3,(H,33,39)/t21-,22+,23+,28+/m0/s1	C32H44N4O4	548.717		chebi:46867		lincs	LSM-30781;	;formula	C32H44N4O4
chebi:45265				1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5-bis(hydroxymethyl)pyrrolidin-2-one		InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)	CCC(CC)Nc1cc(ccc1N1C(=O)CCC1(CO)CO)C(O)=O	C18H26N2O5	1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDROXYMETHYL)PYRROLIDIN-2-ONE	350.40940	BNIJJJRESBVRNB-UHFFFAOYSA-N	4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(1-ethylpropyl)amino]benzoic acid		chebi:15734	chebi:22723	chebi:74223		beilstein	8353672;	;drugbank	DB03475;	;pdbechem	RA2;	;formula	C18H26N2O5
chebi:120879				LSM-32322		JFKNDDBIQAPPCB-UHFFFAOYSA-O	335.176	COC1=CC(=CC=C1)OCC2=NC3=[NH+]C=C(C=C3N2)Br	C14H13BrN3O2	InChI=1S/C14H12BrN3O2/c1-19-10-3-2-4-11(6-10)20-8-13-17-12-5-9(15)7-16-14(12)18-13/h2-7H,8H2,1H3,(H,16,17,18)/p+1				lincs	LSM-32322;	;formula	C14H13BrN3O2
chebi:40618		chebi:475161		aminoguanidine		pimagedine	2-aminoguanidine	aminoguanidine	Monoaminoguanidine	CH6N4	Guanyl hydrazine	AG	NNC(N)=N	74.08510	2-azanylguanidine	HAMNKKUPIHEESI-UHFFFAOYSA-N	InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)	AMINOGUANIDINE	hydrazinecarboximidamide	Imino semicarbazide				beilstein	741921;	;pdbechem	AGU;	;formula	CH6N4	74.08510;	;cas	79-17-4;	;drugbank	DB02533;	;pmid	11812359	10848923	11328740
chebi:94010				1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one		256.254	C15H12O4	C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O	InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H	DXDRHHKMWQZJHT-UHFFFAOYSA-N		chebi:23086		lincs	LSM-4599;	;formula	C15H12O4
chebi:108563				3,4-dimethylbenzoic acid (6-methyl-3-pyridinyl) ester		InChI=1S/C15H15NO2/c1-10-4-6-13(8-11(10)2)15(17)18-14-7-5-12(3)16-9-14/h4-9H,1-3H3	HDRSXOPTXZMKCM-UHFFFAOYSA-N	C15H15NO2	CC1=C(C=C(C=C1)C(=O)OC2=CN=C(C=C2)C)C	241.286		chebi:36054		lincs	LSM-19937;	;formula	C15H15NO2
chebi:104975				N-carbamoyl-2-[4-oxo-2-[(2-oxo-5H-thiazol-4-yl)hydrazo]-5-thiazolyl]acetamide		C9H10N6O4S2	InChI=1S/C9H10N6O4S2/c10-7(18)12-5(16)1-3-6(17)13-8(21-3)15-14-4-2-20-9(19)11-4/h3H,1-2H2,(H,11,14,19)(H,13,15,17)(H3,10,12,16,18)	C1C(=NC(=O)S1)NNC2=NC(=O)C(S2)CC(=O)NC(=O)N	330.346	YNCBFINXNOSFCM-UHFFFAOYSA-N				lincs	LSM-16338;	;formula	C9H10N6O4S2
chebi:31009				hexacosanoic acid		cerylic acid	n-hexacosanoic acid	cerotic acid	n-C26:0	CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	ceric acid	Hexacosansaeure	CH3-[CH2]24-COOH	hexaeicosanoic acid	C26:0	ceratinic acid	InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)	XMHIUKTWLZUKEX-UHFFFAOYSA-N	396.68990	hexacosanoic acid	C26H52O2	cerinic acid	hexacosoic acid		chebi:27283	chebi:39418		beilstein	1799681;	;gmelin	374172;	;formula	C26H52O2;	;lipid_maps_instance	LMFA01010026;	;cas	506-46-7;	;pmid	19135040	1911873;	;reaxys	1799681
chebi:112364				2-[(4-hydroxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid ethyl ester		C26H20N2O4S2	488.581	InChI=1S/C26H20N2O4S2/c1-2-32-25(31)21-22(17-7-4-3-5-8-17)27-26-28(23(21)19-9-6-14-33-19)24(30)20(34-26)15-16-10-12-18(29)13-11-16/h3-15,23,29H,2H2,1H3	GHLKYWPBYZWXMD-UHFFFAOYSA-N	CCOC(=O)C1=C(N=C2N(C1C3=CC=CS3)C(=O)C(=CC4=CC=C(C=C4)O)S2)C5=CC=CC=C5		chebi:36087		lincs	LSM-23776;	;formula	C26H20N2O4S2
chebi:116710				1-(3,5-dichlorophenyl)-3-phenylurea		InChI=1S/C13H10Cl2N2O/c14-9-6-10(15)8-12(7-9)17-13(18)16-11-4-2-1-3-5-11/h1-8H,(H2,16,17,18)	281.138	C1=CC=C(C=C1)NC(=O)NC2=CC(=CC(=C2)Cl)Cl	HXAALNHUNDFNAG-UHFFFAOYSA-N	C13H10Cl2N2O				lincs	LSM-28163;	;formula	C13H10Cl2N2O
chebi:123676				N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3,5-dimethyl-4-isoxazolesulfonamide		C28H42N4O6S	InChI=1S/C28H42N4O6S/c1-18-14-32(19(2)17-33)28(34)23-12-9-13-24(30-39(35,36)27-20(3)29-38-21(27)4)26(23)37-25(18)16-31(5)15-22-10-7-6-8-11-22/h9,12-13,18-19,22,25,30,33H,6-8,10-11,14-17H2,1-5H3/t18-,19-,25-/m0/s1	562.723	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=C(ON=C3C)C)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	NLGPXHHHJRXVED-MHPIHPPYSA-N		chebi:35358		lincs	LSM-35118;	;formula	C28H42N4O6S
chebi:17440		chebi:1915	chebi:12035	chebi:20458	chebi:40049		4-nitrophenyl phosphate		4-NITROPHENYL PHOSPHATE	p-nitrophenyl dihydrogen phosphate	InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)	nitrophenylphosphate	phosphoric acid, mono(p-nitrophenyl) ester	C6H6NO6P	219.08870	XZKIHKMTEMTJQX-UHFFFAOYSA-N	phosphoric acid, mono(4-nitrophenyl) ester	p-nitrophenyl phosphate	4-nitrophenyl dihydrogen phosphate	OP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O	4-Nitrophenyl phosphate				wikipedia	Para-Nitrophenylphosphate;	;pdbechem	4NP;	;kegg	C03360;	;hmdb	HMDB60272;	;formula	C6H6NO6P;	;cas	330-13-2;	;drugbank	DB04214;	;pmid	23305417;	;reaxys	1578142;	;metacyc	CPD-194
chebi:33012				nocardicin F		(2R)-{(3S)-3-[(2E)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetamido]-2-oxoazetidin-1-yl}(4-hydroxyphenyl)acetic acid	C19H17N3O7	399.35430	O\\N=C(\\C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1	NMMOYDKOFASOBV-ORWLQXDRSA-N	InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/b21-15+/t14-,16+/m0/s1		chebi:25572	chebi:25384		cas	63598-46-9;	;beilstein	3598527;	;kegg	C17354;	;formula	C19H17N3O7
chebi:76088				2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion		2-(9Z)-octadecenoyl-sn-glycero-3-phosphoethanolamine	2-oleoyllysophosphatidylethanolamine zwitterion	NOVZJYYJYIFXJC-MZMPXXGTSA-N	LPE[0:0/18:1(omega-9)] zwitterion	479.58760	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+]	InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1	2-azaniumylethyl (2R)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl phosphate	C23H46NO7P		chebi:72388	chebi:65213		formula	C23H46NO7P
chebi:140536				bromfenac sodium salt		Sodium; [2-amino-3-(4-bromo-benzoyl)-phenyl]-acetate	bromfenac sodium	C15H11BrNNaO3	[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1	sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate	HZFGMQJYAFHESD-UHFFFAOYSA-M	356.14700	InChI=1S/C15H12BrNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19);/q;+1/p-1				cas	91714-93-1;	;beilstein	6034130;	;formula	C15H11BrNNaO3
chebi:7569		chebi:530451		nigericin		C40H68O11	(2R)-2-[(2R,3S,6R)-6-{[(2S,4R,5R,7R,9R,10R)-2-{(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-2,3'-dimethyloctahydro-2,2'-bifuran-5-yl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl]methyl}-3-methyltetrahydro-2H-pyran-2-yl]propanoic acid	InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1	DANUORFCFTYTSZ-SJSJOXFOSA-N	Helixin C	[H][C@@]1(CC[C@H](C)[C@@]([H])(O1)[C@@H](C)C(O)=O)C[C@@H]1C[C@@H](OC)[C@@H](C)[C@]2(O1)O[C@@](C)(C[C@H]2C)[C@@]1([H])CC[C@](C)(O1)[C@]1([H])O[C@]([H])(C[C@@H]1C)[C@@]1([H])O[C@@](O)(CO)[C@H](C)C[C@@H]1C	724.96130	Polyetherin A	Azalomycin M		chebi:36468		wikipedia	Nigericin;	;beilstein	74670;	;kegg	C11609;	;formula	C40H68O11	724.96130;	;cas	28380-24-7;	;patent	US3555150;	;pmid	22493436	20678563	10341035	17618633	15595852	20951746	8913333	10996433	9018148	8076364	20709811	10516103	8717427	7829226	7638257	8010949	9770325	22327078	7592045	21257734	9178132	8895841;	;knapsack	C00018750;	;reaxys	74670
chebi:17061		chebi:21024	chebi:4184	chebi:12980		D-glutamine		N[C@H](CCC(N)=O)C(O)=O	D-2-Aminoglutaramic acid	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1	(2R)-2,5-diamino-5-oxopentanoic acid	DGN	D-glutamine	146.14458	C5H10N2O3	ZDXPYRJPNDTMRX-GSVOUGTGSA-N	D-Glutamine	D-Glutamin	(2R)-2-amino-4-carbamoylbutanoic acid	D-Glutaminsaeure-5-amid	(R)-2,5-diamino-5-oxopentanoic acid		chebi:16733	chebi:28300		pdbechem	DGN;	;kegg	C00819;	;formula	C5H10N2O3;	;beilstein	1723796;	;patent	WO2011109119;	;metacyc	GLUTAMIDE;	;ecmdb	ECMDB03423;	;pmid	7197365	3697715	21182880	21048866	22291598;	;cas	5959-95-5;	;hmdb	HMDB03423;	;ymdb	YMDB00990;	;gmelin	1318700;	;drugbank	DB02174;	;reaxys	1723796
chebi:109919				1-[[(2S,3R)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C30H38N4O4/c1-21-18-34(22(2)20-35)29(36)26-16-24(15-14-23-10-6-4-7-11-23)17-31-28(26)38-27(21)19-33(3)30(37)32-25-12-8-5-9-13-25/h5,8-9,12-13,16-17,21-23,27,35H,4,6-7,10-11,18-20H2,1-3H3,(H,32,37)/t21-,22-,27-/m1/s1	RGYLHRJGNKTVCX-VHFRWLAGSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO	C30H38N4O4	518.648				lincs	LSM-21346;	;formula	C30H38N4O4
chebi:113263				2-phenyl-3-imidazo[1,2-a]pyridinecarboxaldehyde		C1=CC=C(C=C1)C2=C(N3C=CC=CC3=N2)C=O	InChI=1S/C14H10N2O/c17-10-12-14(11-6-2-1-3-7-11)15-13-8-4-5-9-16(12)13/h1-10H	C14H10N2O	GDQWGRMPXASNTI-UHFFFAOYSA-N	222.243				lincs	LSM-24674;	;formula	C14H10N2O
chebi:64854				N(alpha)-acetyl-L-lysine methyl ester(1+)		N(alpha)-acetyl-L-lysine methyl ester	COC(=O)[C@H](CCCC[NH3+])NC(C)=O	HHOLXTXLQMKUGJ-QMMMGPOBSA-O	methyl N-acetyl-6-azaniumyl-L-norleucinate	N-alpha-acetyl-lysine methyl ester	methyl N-acetyl-L-lysinate(1+)	203.25880	InChI=1S/C9H18N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,12)/p+1/t8-/m0/s1	methyl N-acetyl-6-ammonio-L-norleucinate	C9H19N2O3				metacyc	CPD0-1442;	;formula	C9H19N2O3
chebi:116584				3-[(3,4-dimethoxyphenyl)methylidene]-3,4-dihydro-2H-1-benzopyran-4-one		C18H16O4	COC1=C(C=C(C=C1)C=C2COC3=CC=CC=C3C2=O)OC	296.318	KNEFUOWBXSWAJV-UHFFFAOYSA-N	InChI=1S/C18H16O4/c1-20-16-8-7-12(10-17(16)21-2)9-13-11-22-15-6-4-3-5-14(15)18(13)19/h3-10H,11H2,1-2H3				lincs	LSM-28039;	;formula	C18H16O4
chebi:84105				ketoretinoic acid glucuronide		ketoretinoic acid glucuronides		chebi:24302		formula	
chebi:116574				4-methyl-5-[2-[(phenylmethyl)amino]-4-thiazolyl]-2-thiazolamine		302.420	InChI=1S/C14H14N4S2/c1-9-12(20-13(15)17-9)11-8-19-14(18-11)16-7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H2,15,17)(H,16,18)	RMMSGACHNAARPR-UHFFFAOYSA-N	C14H14N4S2	CC1=C(SC(=N1)N)C2=CSC(=N2)NCC3=CC=CC=C3				lincs	LSM-28029;	;formula	C14H14N4S2
chebi:28533		chebi:20229	chebi:1704		3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA		QWTJBRPOHKIMDT-MVFHLHSISA-N	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	1198.15400	C48H78N7O20P3S	3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA	[H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C	InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29-,30+,31+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1	3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-coenzyme A		chebi:23197		kegg	C05449;	;pmid	11146090;	;formula	C48H78N7O20P3S
chebi:120062				4-bromo-6-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methylidene]-1-cyclohexa-2,4-dienone		304.137	C11H14BrNO4	C1=CC(=O)C(=CNC(CO)(CO)CO)C=C1Br	InChI=1S/C11H14BrNO4/c12-9-1-2-10(17)8(3-9)4-13-11(5-14,6-15)7-16/h1-4,13-16H,5-7H2	ASLFHXAVXHBMFJ-UHFFFAOYSA-N				lincs	LSM-31505;	;formula	C11H14BrNO4
chebi:63335				D-paratose		paratose		chebi:63336		formula	
chebi:7678				O-Carbamoyl-deacetylcephalosporin C		C15H20N4O8S	O-Carbamoyl-deacetylcephalosporin C	N[C@H](CCCC(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)C(O)=O	InChI=1S/C15H20N4O8S/c16-7(13(22)23)2-1-3-8(20)18-9-11(21)19-10(14(24)25)6(4-27-15(17)26)5-28-12(9)19/h7,9,12H,1-5,16H2,(H2,17,26)(H,18,20)(H,22,23)(H,24,25)/t7-,9-,12-/m1/s1	416.408	LSRDVUINCBDNAZ-JWKOBGCHSA-N		chebi:16670		kegg	C06568;	;formula	C15H20N4O8S
chebi:5319				Gentiodelphin		CMHKKALEZOJWDP-JXKRDHHRSA-O	1113.952	Gentiodelphin	OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O[C@@H]3O[C@H](COC(=O)\\C=C\\c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C51H52O28/c52-16-33-39(62)42(65)45(68)51(77-33)76-32-15-23-29(13-22(53)14-30(23)74-49-46(69)43(66)40(63)34(78-49)17-71-36(59)7-3-19-1-5-24(54)26(56)9-19)73-48(32)21-11-28(58)38(61)31(12-21)75-50-47(70)44(67)41(64)35(79-50)18-72-37(60)8-4-20-2-6-25(55)27(57)10-20/h1-15,33-35,39-47,49-52,62-70H,16-18H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1/t33-,34-,35-,39-,40-,41-,42+,43+,44+,45-,46-,47-,49-,50-,51-/m1/s1	C51H53O28		chebi:71583		cas	84331-34-0;	;kegg	C08641;	;knapsack	C00002379;	;formula	C51H53O28
chebi:78838				ascr#10		C15H28O6	C[C@H](CCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	(8R)-8-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]nonanoic acid	InChI=1S/C15H28O6/c1-10(7-5-3-4-6-8-14(18)19)20-15-13(17)9-12(16)11(2)21-15/h10-13,15-17H,3-9H2,1-2H3,(H,18,19)/t10-,11+,12-,13-,15-/m1/s1	304.37920	8R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-nonanoic acid	MILZHQPVNOSJIP-WPLOAARJSA-N		chebi:25384		smid	ascr%2310%0D;	;cas	1355681-08-1;	;pmid	22253572	23213209	22662967	23920482	22239548	23689506	22503501;	;formula	C15H28O6;	;reaxys	22233395
chebi:34494				9(10)-EpOME		C18H32O3	Coronaric acid	9,10-epoxyoctadecenoic acid	FBUKMFOXMZRGRB-YFHOEESVSA-N	InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-	9,10-epoxyoctadec-12(Z)-enoic acid	296.44490	8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoic acid	9,10-epoxy-12Z-octadecenoic acid	9,10-EOA	9(10)-epoxyoctadec-12Z-enoic acid	CCCCC\\C=C/CC1OC1CCCCCCCC(O)=O		chebi:72659		hmdb	HMDB04701;	;reaxys	4318495;	;formula	C18H32O3;	;lipid_maps_instance	LMFA02000037
chebi:85074				2-methylhexadecanoyl-CoA		CCCCCCCCCCCCCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylhexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C38H68N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-26(2)37(50)66-21-20-40-28(46)18-19-41-35(49)32(48)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-31(61-63(51,52)53)30(47)36(60-27)45-25-44-29-33(39)42-24-43-34(29)45/h24-27,30-32,36,47-48H,5-23H2,1-4H3,(H,40,46)(H,41,49)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t26?,27-,30-,31-,32+,36-/m1/s1	C38H68N7O17P3S	QZFDHHYXOIZHRU-FWWYCUMBSA-N	2-methylhexadecanoyl-coenzyme A	2-methylpalmitoyl-coenzyme A	1019.97000	2-methylpalmitoyl-CoA		chebi:33184	chebi:85348	chebi:25271		formula	C38H68N7O17P3S
chebi:81862				potassium hydrogencarbonate		100.11510	potassium acid carbonate	TYJJADVDDVDEDZ-UHFFFAOYSA-M	monopotassium carbonate	potassium bicarbonate	CHKO3	InChI=1S/CH2O3.K/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1	KHCO3	[K+].OC([O-])=O	E501	potassium hydrogen carbonate				wikipedia	Potassium_bicarbonate;	;kegg	C18606	D02077;	;formula	CHKO3;	;cas	298-14-6;	;reaxys	4535309;	;pmid	2067205	12122134
chebi:112553				3-(2,4-dimethoxyphenyl)-1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		518.607	InChI=1S/C25H38N6O6/c1-17-13-30(18(2)15-32)24(33)7-6-10-31-19(12-26-28-31)16-37-23(17)14-29(3)25(34)27-21-9-8-20(35-4)11-22(21)36-5/h8-9,11-12,17-18,23,32H,6-7,10,13-16H2,1-5H3,(H,27,34)/t17-,18+,23+/m0/s1	BYLZCNPQXPGOCE-YZZKKUAISA-N	C25H38N6O6	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)[C@H](C)CO		chebi:24995		lincs	LSM-23963;	;formula	C25H38N6O6
chebi:77002				methoxyisoflavan		methoxyisoflavans		chebi:25698		formula	
chebi:91974				N-[(8-methoxy-5-nitro-7-quinolinyl)-thiophen-2-ylmethyl]propanamide		InChI=1S/C18H17N3O4S/c1-3-15(22)20-16(14-7-5-9-26-14)12-10-13(21(23)24)11-6-4-8-19-17(11)18(12)25-2/h4-10,16H,3H2,1-2H3,(H,20,22)	C18H17N3O4S	371.412	CCC(=O)NC(C1=CC=CS1)C2=CC(=C3C=CC=NC3=C2OC)[N+](=O)[O-]	MVSDRWFMCCQNRB-UHFFFAOYSA-N				lincs	LSM-1935;	;formula	C18H17N3O4S
chebi:96452				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)N=N2)[C@@H](C)CO	GKHFKOWAUNRHGL-DXIQSLLYSA-N	C23H35N5O5S	493.621	InChI=1S/C23H35N5O5S/c1-17-7-5-8-21(11-17)34(31,32)26(4)14-22-18(2)12-28(19(3)15-29)23(30)9-6-10-27-13-20(16-33-22)24-25-27/h5,7-8,11,13,18-19,22,29H,6,9-10,12,14-16H2,1-4H3/t18-,19+,22+/m1/s1		chebi:24995		lincs	LSM-7831;	;formula	C23H35N5O5S
chebi:87759				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		C109H178N8O80	InChI=1S/C109H178N8O80/c1-26(130)110-51-34(138)9-107(104(165)166,192-84(51)59(144)37(141)12-118)195-88-67(152)44(19-125)177-99(76(88)161)186-81-56(115-31(6)135)94(174-41(16-122)64(81)149)171-24-49-63(148)74(159)91(190-96-57(116-32(7)136)82(65(150)42(17-123)175-96)187-100-77(162)89(68(153)45(20-126)178-100)196-108(105(167)168)10-35(139)52(111-27(2)131)85(193-108)60(145)38(142)13-119)102(183-49)172-25-50-70(155)87(75(160)98(182-50)185-80-48(23-129)181-95(55(72(80)157)114-30(5)134)184-79-47(22-128)173-93(164)54(71(79)156)113-29(4)133)189-103-92(73(158)62(147)40(15-121)180-103)191-97-58(117-33(8)137)83(66(151)43(18-124)176-97)188-101-78(163)90(69(154)46(21-127)179-101)197-109(106(169)170)11-36(140)53(112-28(3)132)86(194-109)61(146)39(143)14-120/h34-103,118-129,138-164H,9-25H2,1-8H3,(H,110,130)(H,111,131)(H,112,132)(H,113,133)(H,114,134)(H,115,135)(H,116,136)(H,117,137)(H,165,166)(H,167,168)(H,169,170)/t34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67-,68-,69-,70+,71+,72+,73-,74-,75-,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87-,88-,89-,90-,91-,92-,93+,94+,95-,96-,97-,98-,99-,100-,101-,102-,103+,107-,108-,109-/m0/s1	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->6)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-Glc-(1->2)]-alpha-D-Man-(1->6)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	Neu5Aca2-3Galb1-3GlcNAcb1-6(Neu5Aca2-3Galb1-3GlcNAcb1-2)Mana1-6(Neu5Aca2-3Galb1-3GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@](O4)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)NC(C)=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@]7(C[C@@H]([C@H]([C@@](O7)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)NC(C)=O)C[C@H]8O[C@H]([C@H]([C@H]([C@@H]8O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@H]([C@H](O%11)CO)O)O[C@@]%12(C[C@@H]([C@H]([C@@](O%12)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)NC(C)=O)O)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@@H]%13CO)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O)NC(C)=O)O)NC(C)=O)O	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl-(1->6)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	DNQYMQRDOJAVNO-RNPJRNJGSA-N	2880.590				pmid	25568069;	;formula	C109H178N8O80
chebi:94950				1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		InChI=1S/C33H50N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h7-9,13-16,18,23-26,31,38H,10-12,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25-,26+,31+/m0/s1	582.775	SIHQACFNVCTPOW-PZTYDPALSA-N	C33H50N4O5	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3		chebi:24995		lincs	LSM-6169;	;formula	C33H50N4O5
chebi:115951				N-[(5R,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		XSLDIBSITHUXPL-SIFCLUCFSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	InChI=1S/C22H33N3O6/c1-14-10-25(16(3)26)15(2)12-31-19-9-17(23-21(27)13-29-5)7-8-18(19)22(28)24(4)11-20(14)30-6/h7-9,14-15,20H,10-13H2,1-6H3,(H,23,27)/t14-,15+,20+/m1/s1	C22H33N3O6	435.515		chebi:24995		lincs	LSM-27408;	;formula	C22H33N3O6
chebi:127850				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide		641.822	InChI=1S/C37H43N3O5S/c1-26-10-17-34(18-11-26)46(43,44)38-33-16-19-35-32(20-33)21-37(42)40(28(3)25-41)22-27(2)36(45-35)24-39(4)23-29-12-14-31(15-13-29)30-8-6-5-7-9-30/h5-20,27-28,36,38,41H,21-25H2,1-4H3/t27-,28-,36+/m0/s1	YDGJQJIVZCLABT-KAUPTSPVSA-N	C37H43N3O5S	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO				lincs	LSM-39406;	;formula	C37H43N3O5S
chebi:33991				(+)-TACP		C6H11NO2	(+)-TACP	129.157	InChI=1S/C6H11NO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/m0/s1	(+)-trans-(1S,3S)-3-Aminocyclopentane-1-carboxylic acid	N[C@H]1CC[C@@H](C1)C(O)=O	MLLSSTJTARJLHK-WHFBIAKZSA-N				cas	57376-72-4;	;kegg	C13696;	;formula	C6H11NO2
chebi:9481				Tetrahydrocorticosterone		1-[(1S,2S,5R,7R,11S,14S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-hydroxyethan-1-one	5b-Pregnane-3a,11b,21-triol-20-one	350.493	RHQQHZQUAMFINJ-DTDWNVJFSA-N	3a,5b-Tetrahydrocorticosterone	Tetrahydrocorticosterone	Tetrahydro-Corticosterone	3a,11b,21-Trihydroxy-5b-pregnan-20-one	C21H34O4	(3a,5b,11b)-3,11,21-trihydroxy-Pregnan-20-one	InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,17+,19-,20+,21+/m1/s1	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO				cas	68-42-8;	;kegg	C05476;	;hmdb	HMDB00268;	;pmid	9724039	932595	12707870	3740084	9812172	1133844;	;formula	C21H34O4
chebi:34657				Cunaniol		214.260	C14H14O2	WFJPISZWZQHNLX-DHZHZOJOSA-N	InChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-11-14-13(15)10-9-12-16-14/h8,11,13-15H,9-10,12H2,1H3/b11-8+	Cunaniol	CC#CC#CC#C\\C=C\\C1OCCCC1O				cas	20110-36-5;	;kegg	C13687;	;formula	C14H14O2
chebi:80836				Isocyperol		220.35050	C15H24O	CZFHAODYOVXPIQ-BARDWOONSA-N	CC(=C)[C@@H]1CC[C@@]2(C)CC[C@@H](O)C(=C)[C@@H]2C1	InChI=1S/C15H24O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12-14,16H,1,3,5-9H2,2,4H3/t12-,13+,14-,15+/m1/s1				cas	20085-00-1;	;kegg	C16974;	;formula	C15H24O
chebi:118473				2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid		InChI=1S/C15H19NO6S/c1-10-2-5-12(6-3-10)23(20,21)16-13-7-4-11(8-15(18)19)22-14(13)9-17/h2-7,11,13-14,16-17H,8-9H2,1H3,(H,18,19)/t11-,13+,14-/m1/s1	GUDXKJZEBVMQGW-KWCYVHTRSA-N	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)O	C15H19NO6S	341.381		chebi:35358		lincs	LSM-29922;	;formula	C15H19NO6S
chebi:33153				heptahelicene		ZADYHNRFHQXTOH-UHFFFAOYSA-N	378.46392	heptahelicene	dinaphtho[2,1-c:1',2'-g]phenanthrene	c1ccc2c(c1)ccc1ccc3ccc4ccc5ccc6ccccc6c5c4c3c21	C30H18	InChI=1S/C30H18/c1-3-7-25-19(5-1)9-11-21-13-15-23-17-18-24-16-14-22-12-10-20-6-2-4-8-26(20)28(22)30(24)29(23)27(21)25/h1-18H				beilstein	1889441;	;cas	16914-68-4;	;formula	C30H18
chebi:120631				1-[4-(difluoromethylthio)phenyl]-3-(phenylmethyl)thiourea		VGWWZMKRAPIHKI-UHFFFAOYSA-N	InChI=1S/C15H14F2N2S2/c16-14(17)21-13-8-6-12(7-9-13)19-15(20)18-10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H2,18,19,20)	C1=CC=C(C=C1)CNC(=S)NC2=CC=C(C=C2)SC(F)F	C15H14F2N2S2	324.415				lincs	LSM-32073;	;formula	C15H14F2N2S2
chebi:17066		chebi:18666	chebi:322		(R)-3-hydroxybutyric acid		C[C@@H](O)CC(O)=O	D-3-hydroxybutyric acid	C4H8O3	WHBMMWSBFZVSSR-GSVOUGTGSA-N	InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1	104.10450	(R)-3-Hydroxybutanoic acid	3-D-hydroxybutyric acid	(R)-(-)-beta-hydroxybutyric acid	(R)-3-Hydroxybutyric acid	(3R)-3-hydroxybutanoic acid		chebi:20067		pmid	19304817	3679704	20699574;	;kegg	C01089;	;hmdb	HMDB00011;	;formula	C4H8O3;	;lipid_maps_instance	LMFA01050243;	;cas	625-72-9;	;patent	WO9312254;	;reaxys	1720568;	;metacyc	CPD-335
chebi:120459				1-(3,5-dichlorophenyl)-3-[2-(2-furanylmethylthio)ethyl]urea		YNGWGTOZIMTDTA-UHFFFAOYSA-N	345.246	InChI=1S/C14H14Cl2N2O2S/c15-10-6-11(16)8-12(7-10)18-14(19)17-3-5-21-9-13-2-1-4-20-13/h1-2,4,6-8H,3,5,9H2,(H2,17,18,19)	C14H14Cl2N2O2S	C1=COC(=C1)CSCCNC(=O)NC2=CC(=CC(=C2)Cl)Cl				lincs	LSM-31902;	;formula	C14H14Cl2N2O2S
chebi:2367				abyssinone I		C20H18O4	InChI=1S/C20H18O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)18-11-16(22)15-5-4-14(21)10-19(15)23-18/h3-10,18,21H,11H2,1-2H3/t18-/m0/s1	CC1(C)Oc2ccc(cc2C=C1)[C@@H]1CC(=O)c2ccc(O)cc2O1	MITHUEHYZARDCT-SFHVURJKSA-N	(2S)-7-hydroxy-2',2'-dimethyl-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one	322.35452	Abyssinone I		chebi:38748		kegg	C09318;	;formula	C20H18O4;	;lipid_maps_instance	LMPK12140050;	;cas	77263-07-1;	;reaxys	7263568;	;knapsack	C00000935;	;pmid	21116437	25019692
chebi:108289				N-[(2-methoxyanilino)-oxomethyl]benzamide		COC1=CC=CC=C1NC(=O)NC(=O)C2=CC=CC=C2	C15H14N2O3	LBONNRVEROSTMN-UHFFFAOYSA-N	InChI=1S/C15H14N2O3/c1-20-13-10-6-5-9-12(13)16-15(19)17-14(18)11-7-3-2-4-8-11/h2-10H,1H3,(H2,16,17,18,19)	270.284				lincs	LSM-19666;	;formula	C15H14N2O3
chebi:4530				diethylpropion		205.29610	(+-)-diethylpropion	alpha-diethylaminopropiophenone	Diethylpropion	2-(diethylamino)-1-phenyl-1-propanone	CCN(CC)C(C)C(=O)c1ccccc1	2-(diethylamino)propiophenone	Amfepramone	amfepramone	anfepramona	amfepramonum	2-(diethylamino)-1-phenylpropan-1-one	alpha-benzoyltriethylamine	C13H19NO	XXEPPPIWZFICOJ-UHFFFAOYSA-N	1-phenyl-2-diethylamino-1-propanone	InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3		chebi:76224	chebi:32876		wikipedia	Diethylpropion;	;beilstein	2804400;	;lincs	LSM-5038;	;kegg	D07444	C06954;	;hmdb	HMDB15072;	;formula	C13H19NO;	;patent	US3001910;	;cas	90-84-6;	;drugbank	DB00937;	;reaxys	2804400;	;pmid	18976683
chebi:86989				stattic		211.19500	[O-][N+](=O)c1ccc2C=CS(=O)(=O)c2c1	InChI=1S/C8H5NO4S/c10-9(11)7-2-1-6-3-4-14(12,13)8(6)5-7/h1-5H	CHEMBL1337170	6-nitro-1-benzothiophene 1,1-dioxide	STAT3 Inhibitor V	6-nitro-1H-1-benzothiophene-1,1-dione	ZRRGOUHITGRLBA-UHFFFAOYSA-N	C8H5NO4S				pmid	25425624	17114005	25492480;	;formula	C8H5NO4S;	;reaxys	11410
chebi:53544				poly[5-(4-benzoylphenoxy)-2-hydroxybenzenesulfonic acid] macromolecule		SPEEK	poly[5-(4-benzoylphenoxy)-2-hydroxybenzenesulfonic acid]	sulfonated poly(ether-ether-ketone)s	(C19H12O6S)n	poly[oxy(2-sulfo-1,4-phenylene)oxy-1,4-phenylenecarbonyl-1,4-phenylene]		chebi:53223		formula	(C19H12O6S)n
chebi:120811				LSM-32254		272.386	UUJLJRUZBKHTOQ-UHFFFAOYSA-N	InChI=1S/C17H24N2O/c1-5-6-7-12-13(10-18)11(2)19-14-8-17(3,4)9-15(20)16(12)14/h12,16H,5-9H2,1-4H3	CCCCC1C2C(=NC(=C1C#N)C)CC(CC2=O)(C)C	C17H24N2O		chebi:17087		lincs	LSM-32254;	;formula	C17H24N2O
chebi:104183				1-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)-N-(phenylmethyl)-4-piperidinamine		C29H36N2O2	COC1=CC(=C(C=C1)CN2CCC(CC2)N(CCC3=CC=CC=C3)CC4=CC=CC=C4)OC	IOMRUVGLZCUFRT-UHFFFAOYSA-N	InChI=1S/C29H36N2O2/c1-32-28-14-13-26(29(21-28)33-2)23-30-18-16-27(17-19-30)31(22-25-11-7-4-8-12-25)20-15-24-9-5-3-6-10-24/h3-14,21,27H,15-20,22-23H2,1-2H3	444.609				lincs	LSM-15547;	;formula	C29H36N2O2
chebi:28333		chebi:4589	chebi:23771		dihydrostreptomycin 3'',6-bisphosphate		C21H43N7O18P2	InChI=1S/C21H43N7O18P2/c1-5-21(34,4-30)16(44-17-9(26-2)15(46-48(38,39)40)10(31)6(3-29)42-17)18(41-5)43-13-7(27-19(22)23)11(32)8(28-20(24)25)14(12(13)33)45-47(35,36)37/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/t5-,6-,7-,8+,9-,10-,11-,12-,13+,14-,15-,16-,17-,18-,21+/m0/s1	CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N	CWOLTUKRSULKST-PNUZMXECSA-N	743.55002	Dihydrostreptomycin 6,3''-bis-phosphate	(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-3-O-phosphono-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-3,6-dihydroxycyclohexyl dihydrogen phosphate				kegg	C04458;	;formula	C21H43N7O18P2
chebi:70246				Cimigenol 3-O-beta-D-xylopyranoside		InChI=1S/C35H56O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h17-28,36-40H,8-16H2,1-7H3/t17-,18-,19-,20+,21+,22+,23+,24-,25-,26+,27+,28-,31-,32-,33-,34+,35+/m1/s1	BTPYUWOBZFGKAI-XYGBCAHESA-N	[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2	C35H56O9	620.81370				pmid	21082802;	;formula	C35H56O9
chebi:119722				(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-2-[[methyl(propyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		415.570	C24H37N3O3	InChI=1S/C24H37N3O3/c1-7-11-26(6)15-22-18(4)14-27(19(5)16-28)24(29)21-12-20(10-8-9-17(2)3)13-25-23(21)30-22/h12-13,17-19,22,28H,7,9,11,14-16H2,1-6H3/t18-,19+,22+/m0/s1	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CCC(C)C)[C@H](C)CO)C	RJPYWVJCIKXYIX-NNMXDRDESA-N		chebi:35618		lincs	LSM-31166;	;formula	C24H37N3O3
chebi:90443				N-(gamma-L-glutamyl)-2-naphthylamine(1-)		N-(2-naphthyl)-L-glutaminate	InChI=1S/C15H16N2O3/c16-13(15(19)20)7-8-14(18)17-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8,16H2,(H,17,18)(H,19,20)/p-1/t13-/m0/s1	L-glutamate gamma-2-naphthylamide	C15H15N2O3	271.292	N-(beta-naphthyl)-L-glutaminate	(2S)-2-amino-5-[(naphthalen-2-yl)amino]-5-oxopentanoate	C(=O)([C@@H](N)CCC(NC=1C=CC2=C(C1)C=CC=C2)=O)[O-]	XWCSDVVHAXLZNL-ZDUSSCGKSA-M		chebi:59814		formula	C15H15N2O3
chebi:129188				N-[(2S,3R)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		InChI=1S/C27H33FN4O5/c1-16-13-32(17(2)15-33)26(35)22-12-21(29-25(34)18-4-5-18)10-11-23(22)37-24(16)14-31(3)27(36)30-20-8-6-19(28)7-9-20/h6-12,16-18,24,33H,4-5,13-15H2,1-3H3,(H,29,34)(H,30,36)/t16-,17-,24-/m1/s1	C27H33FN4O5	OTRZZVMKCVISTM-HOZJOUCCSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	512.574				lincs	LSM-40739;	;formula	C27H33FN4O5
chebi:57840				methylguanidinium		74.10500	InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/p+1	methylguanidinium cation	methylguanidinium(1+)	CHJJGSNFBQVOTG-UHFFFAOYSA-O	CNC(N)=[NH2+]	amino(methylamino)methaniminium	C2H8N3		chebi:60251		gmelin	1851458;	;formula	C2H8N3;	;metacyc	CPD-593
chebi:38794		chebi:26378		pteroic acid		Pteroinsaeure	C14H12N6O3	Pteroic acid		chebi:38795		cas	119-24-4;	;drugbank	DB04196;	;formula	C14H12N6O3
chebi:110335				2-[(1R,3S,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	APWJOJJCKFYHHM-LFSKCEFNSA-N	InChI=1S/C27H32ClN3O5/c28-17-7-5-16(6-8-17)14-29-25(33)13-20-12-22-21-11-19(31-27(34)30-18-3-1-2-4-18)9-10-23(21)36-26(22)24(15-32)35-20/h5-11,18,20,22,24,26,32H,1-4,12-15H2,(H,29,33)(H2,30,31,34)/t20-,22-,24+,26+/m0/s1	C27H32ClN3O5	514.014				lincs	LSM-21784;	;formula	C27H32ClN3O5
chebi:58837				2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate(2-)		InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/p-2/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m0/s1	C43H71O6P	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@@H](COP([O-])([O-])=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	(2S)-2,3-bis({[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy})propyl phosphate	WHMXLRRVANEOOG-MVFIEKMPSA-L	2,3-bis-(O-geranylgeranyl)-sn-glycerol 1-phosphate	714.99400				formula	C43H71O6P
chebi:122893				N-[(1S,3R,4aS,9aR)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC(=CC=C6)F	534.533	InChI=1S/C29H27FN2O7/c30-18-3-1-2-16(8-18)13-31-27(34)12-20-11-22-21-10-19(5-7-23(21)39-28(22)26(14-33)38-20)32-29(35)17-4-6-24-25(9-17)37-15-36-24/h1-10,20,22,26,28,33H,11-15H2,(H,31,34)(H,32,35)/t20-,22+,26+,28-/m1/s1	HIMABYNGDRMZAM-HAGKMHAYSA-N	C29H27FN2O7				lincs	LSM-34336;	;formula	C29H27FN2O7
chebi:112479				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methylphenyl) ester		473.566	InChI=1S/C24H35N5O5/c1-17-7-9-21(10-8-17)34-24(32)27(4)14-22-18(2)13-28(19(3)15-30)23(31)6-5-11-29-20(16-33-22)12-25-26-29/h7-10,12,18-19,22,30H,5-6,11,13-16H2,1-4H3/t18-,19-,22-/m0/s1	C24H35N5O5	YRBTUIBMTXMQGX-IPJJNNNSSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)[C@@H](C)CO		chebi:24995		lincs	LSM-23891;	;formula	C24H35N5O5
chebi:96111				(2S,3R)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C27H34FN3O4	InChI=1S/C27H34FN3O4/c1-18-14-31(19(2)17-32)26(33)23-12-20(9-10-27(3,4)34)13-29-25(23)35-24(18)16-30(5)15-21-7-6-8-22(28)11-21/h6-8,11-13,18-19,24,32,34H,14-17H2,1-5H3/t18-,19+,24-/m1/s1	HVXCQDGXUZNQFT-YDIMBITNSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)(C)O)O[C@@H]1CN(C)CC3=CC(=CC=C3)F)[C@@H](C)CO	483.576				lincs	LSM-7490;	;formula	C27H34FN3O4
chebi:70649		chebi:6502		liriodenine		Spermatheridine	C17H9NO3	Liriodenine	Oxoushinsunine	InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2	Noraporphin-7-one, 4,5,6,6a-tetradehydro-1,2-(methylenedioxy)-	Micheline B	8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one	MUMCCPUVOAUBAN-UHFFFAOYSA-N	O=C1c2ccccc2-c2c3OCOc3cc3ccnc1c23	275.25830		chebi:3992		kegg	C09567;	;formula	C17H9NO3;	;cas	475-75-2;	;reaxys	273167;	;knapsack	C00001878;	;pmid	21950162	22119096	21790492	19764006	7420287	21960256
chebi:127048				(5R)-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		YGTMSLYUXYIAPG-NSHDSACASA-N	252.313	CC(C)[C@@H]1COCN2C(=CN=N2)CCCC(=O)N1	C12H20N4O2	InChI=1S/C12H20N4O2/c1-9(2)11-7-18-8-16-10(6-13-15-16)4-3-5-12(17)14-11/h6,9,11H,3-5,7-8H2,1-2H3,(H,14,17)/t11-/m0/s1				lincs	LSM-38611;	;formula	C12H20N4O2
chebi:84313				2-hydroxyoctacosanoate		2-OH-28:0	439.73500	InChI=1S/C28H56O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(29)28(30)31/h27,29H,2-26H2,1H3,(H,30,31)/p-1	CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O	FYDAGLSVOSNEBV-UHFFFAOYSA-M	C28H55O3	2-hydroxyoctacosanoate(1-)	2-hydroxyoctacosanoate		chebi:76176	chebi:58950		formula	C28H55O3
chebi:31321				Bunitrolol hydrochloride		Bunitrolol hydrochloride	C14H21N2O2.Cl				cas	29876-08-2;	;kegg	D01444;	;formula	C14H21N2O2.Cl
chebi:32000				Pibutidine hydrochloride		IT 066	C19H26N4O3.HCl	Pibutidine hydrochloride				cas	126463-66-9;	;kegg	D01861;	;formula	C19H26N4O3.HCl
chebi:7623				Norbixin		ZVKOASAVGLETCT-UOGKPENDSA-N	InChI=1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)/b6-5+,11-7+,12-8+,17-15+,18-16+,19-9+,20-10+,21-13+,22-14+	C24H28O4	380.478	Norbixin	CC(\\C=C\\C=C(C)\\C=C\\C(O)=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(O)=O				cas	542-40-5;	;kegg	C08608;	;knapsack	C00003782;	;formula	C24H28O4
chebi:123833				1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C31H44N4O7	BFYBBBSDVFDXJC-FGUSOFTRSA-N	584.705	InChI=1S/C31H44N4O7/c1-20-16-35(21(2)18-36)30(37)25-14-23(32-31(38)33-24-10-12-27-28(15-24)41-19-40-27)9-11-26(25)42-22(3)8-6-7-13-39-29(20)17-34(4)5/h9-12,14-15,20-22,29,36H,6-8,13,16-19H2,1-5H3,(H2,32,33,38)/t20-,21+,22-,29+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-35275;	;formula	C31H44N4O7
chebi:77840				3,8'-biflaviolin 2,7,2'-triolate		407.26520	3,8'-biflaviolin	C20H7O10	OOELZGXRYRWDSC-UHFFFAOYSA-K	InChI=1S/C20H10O10/c21-5-1-6-12(7(22)2-5)19(29)16(20(30)17(6)27)14-10(25)3-8(23)13-9(24)4-11(26)18(28)15(13)14/h1-4,21-23,25-26,30H/p-3	Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)c1c([O-])cc(O)c2C(=O)C=C([O-])C(=O)c12	4,6',8'-trihydroxy-1',4',5,8-tetraoxo-1',4',5,8-tetrahydro-1,2'-binaphthalene-2,3',7-triolate				formula	C20H7O10
chebi:72819				ethyl sorbate		C8H12O2	ethyl hexa-2,4-dienoate	InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3	[H]C(C)=CC([H])=CC(=O)OCC	OZZYKXXGCOLLLO-UHFFFAOYSA-N	140.17970	2,4-hexadienoic acid, ethyl ester		chebi:78206		reaxys	1362941;	;formula	C8H12O2
chebi:27791		chebi:7877	chebi:22000		P(1),P(4)-bis(uridin-5'-yl) tetraphosphate		P1,P4-Bis(5'-uridyl) tetrahydrogen tetraphosphate	790.30710	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	Diquafosol	NMLMACJWHPHKGR-NCOIDOBVSA-N	C18H26N4O23P4	InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1		chebi:37068	chebi:27232		beilstein	10232670;	;cas	59985-21-6;	;kegg	C06198;	;formula	C18H26N4O23P4
chebi:43364				[(2R,3R,4S,5S)-5-(2-amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl dihydrogen phosphate		[H]O[C@@]1([H])[C@@]([H])(N([H])[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H])c1c([H])n([H])c2c1nc(N([H])[H])n([H])c2=O	InChI=1S/C11H16N5O7P/c12-11-15-5-3(1-13-7(5)10(19)16-11)6-9(18)8(17)4(14-6)2-23-24(20,21)22/h1,4,6,8-9,13-14,17-18H,2H2,(H2,20,21,22)(H3,12,15,16,19)/t4-,6+,8-,9+/m1/s1	[(2R,3R,4S,5S)-5-(2-amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl dihydrogen phosphate	PHOSPHORIC ACID MONO-[5-(2-AMINO-4-OXO-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-3,4-DIHYDROXY-PYRROLIDIN-2-YLMETHYL] ESTER	C11H16N5O7P	IQLBECLICFDTTF-PVEDRDFWSA-N	361.24800				pdbechem	IMU;	;formula	C11H16N5O7P
chebi:130677				[(3aR,4S,9bR)-8-bromo-1-(3-fluorophenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		CN1[C@@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)Br)S(=O)(=O)C4=CC=CC(=C4)F)CO	455.342	C19H20BrFN2O3S	AEUWGDSTZGKNSC-ATZDWAIDSA-N	InChI=1S/C19H20BrFN2O3S/c1-22-17-6-5-12(20)9-16(17)19-15(18(22)11-24)7-8-23(19)27(25,26)14-4-2-3-13(21)10-14/h2-6,9-10,15,18-19,24H,7-8,11H2,1H3/t15-,18-,19-/m1/s1				lincs	LSM-42226;	;formula	C19H20BrFN2O3S
chebi:107151				4-[(4-carboxy-2,6-dimethoxyphenoxy)methyl]-5-methyl-2-furancarboxylic acid		InChI=1S/C16H16O8/c1-8-10(6-13(24-8)16(19)20)7-23-14-11(21-2)4-9(15(17)18)5-12(14)22-3/h4-6H,7H2,1-3H3,(H,17,18)(H,19,20)	C16H16O8	KSQVYRZSGXKBCD-UHFFFAOYSA-N	336.294	CC1=C(C=C(O1)C(=O)O)COC2=C(C=C(C=C2OC)C(=O)O)OC		chebi:27115		lincs	LSM-18505;	;formula	C16H16O8
chebi:5640				Heliettin		Heliettin	InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3	314.376	CC(C)(O)C1Cc2cc3cc(c(=O)oc3cc2O1)C(C)(C)C=C	JCDLLLXYAICSQV-UHFFFAOYSA-N	C19H22O4				cas	33054-89-6;	;kegg	C09267;	;knapsack	C00002475;	;formula	C19H22O4
chebi:6729				Melarsoprol		398.341	JCYZMTMYPZHVBF-UHFFFAOYSA-N	Nc1nc(N)nc(Nc2ccc(cc2)[As]2SCC(CO)S2)n1	Melarsoprol	InChI=1S/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19)	C12H15AsN6OS2				cas	494-79-1;	;kegg	C08001	D00832;	;formula	C12H15AsN6OS2
chebi:65034		chebi:65033		6,8-dimethyl-6,7-didehydroergolin-6-ium		(2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),5,9,12,14-pentaen-6-ium	FGVUDRMBAMEJCE-SKNXHYNKSA-N	C16H19N2	[H][C@]12CC(C)C=[N+](C)[C@]1([H])Cc1c[nH]c3cccc2c13	6,8-dimethyl-6,7-didehydroergoline	InChI=1S/C16H19N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8-10,13,15,17H,6-7H2,1-2H3/q+1/t10?,13-,15-/m1/s1	239.33550	6,8-dimethyl-6,7-didehydroergolin-6-ium				reaxys	20087509;	;formula	C16H19N2
chebi:98776				LSM-10155		InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21-,22+,23-/m1/s1	YDHXSWOLXDIZHC-MYCSGDSKSA-N	C25H35N3O6	C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC	473.563		chebi:24995		lincs	LSM-10155;	;formula	C25H35N3O6
chebi:124790				1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea		C32H37F3N4O5	JRHQODKPGBTKIY-HNMNOHOESA-N	614.656	InChI=1S/C32H37F3N4O5/c1-20-16-39(21(2)19-40)30(41)27-15-25(37-31(42)36-24-9-12-26(43-4)13-10-24)11-14-28(27)44-29(20)18-38(3)17-22-5-7-23(8-6-22)32(33,34)35/h5-15,20-21,29,40H,16-19H2,1-4H3,(H2,36,37,42)/t20-,21+,29-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-36232;	;formula	C32H37F3N4O5
chebi:41893				4-deoxy-Delta(4)-beta-D-GlcpA		4-DEOXY-ALPHA-L-THREO-HEX-4-ENOPYRANURONIC ACID	O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O	4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid	176.12410	C6H8O6	InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4+,6+/m0/s1	IAKKJSVSFCTLRY-YKKSOZKNSA-N		chebi:79020	chebi:27252		pdbechem	DGC;	;reaxys	5515873;	;formula	C6H8O6
chebi:59649				amorolfine hydrochloride		InChI=1S/C21H35NO.ClH/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22;/h8-11,16-18H,7,12-15H2,1-6H3;1H/t16?,17-,18+;	(2R,6S)-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine hydrochloride	meso-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine	Cl.CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1	353.97000	C21H36ClNO	XZKWIPVTHGWDCF-KUZYQSSXSA-N				cas	78613-38-4;	;beilstein	9364702;	;kegg	D01720;	;formula	C21H36ClNO
chebi:99481				(2R,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)-2-azetidinecarbonitrile		332.419	C17H20N2O3S	CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2C#N)S(=O)(=O)C)CO	InChI=1S/C17H20N2O3S/c1-3-4-5-6-13-7-9-14(10-8-13)17-15(11-18)19(16(17)12-20)23(2,21)22/h7-10,15-17,20H,3-4,12H2,1-2H3/t15-,16-,17+/m0/s1	COUPNDMEVDHIHS-YESZJQIVSA-N				lincs	LSM-10860;	;formula	C17H20N2O3S
chebi:71147				N-(2-hydroxyhexacosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		NZMZTDZCOSJVOB-GTOPILDRSA-N	860.29520	1-O-beta-D-glucosyl-4-hydroxy-N-(2-hydroxyhexacosanoyl)-15-methylhexadecasphinganine	InChI=1S/C49H97NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-42(53)48(58)50-40(38-59-49-47(57)46(56)45(55)43(37-51)60-49)44(54)41(52)35-32-29-26-24-23-25-28-31-34-39(2)3/h39-47,49,51-57H,4-38H2,1-3H3,(H,50,58)/t40-,41+,42?,43+,44-,45+,46-,47+,49+/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	C49H97NO10		chebi:70814		formula	C49H97NO10
chebi:50062				pimaradiene		C20H32				formula	C20H32
chebi:5722		chebi:487491		hinokinin		(-)-hinokinin	(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydrofuran-2(3H)-one	Hinokinin	InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1	354.35330	(3R-trans)-3,4-bis(1,3-benzodioxol-5-ylmethyl)dihydrofuran-2(3H)-one	C20H18O6	O=C1OC[C@H](Cc2ccc3OCOc3c2)[C@H]1Cc1ccc2OCOc2c1	DDWGQGZPYDSYEL-LSDHHAIUSA-N		chebi:37581		cas	26543-89-5;	;kegg	C10627;	;formula	354.35330	C20H18O6;	;beilstein	95369;	;pmid	19645234	20332453	20301059	12748977	19329133	17408282	11684179	16562897	23660246	22002659	17141387	20158145	18489708;	;knapsack	C00002608;	;reaxys	95369
chebi:111951				(4R,7R,8S)-N-cyclohexyl-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxopropylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)NC3CCCCC3)C	C27H42N4O5	502.647	KWFMKHSERJFFJF-KHCICDEESA-N	InChI=1S/C27H42N4O5/c1-6-25(32)28-21-12-13-23-22(14-21)26(33)30(4)16-24(35-5)18(2)15-31(19(3)17-36-23)27(34)29-20-10-8-7-9-11-20/h12-14,18-20,24H,6-11,15-17H2,1-5H3,(H,28,32)(H,29,34)/t18-,19-,24-/m1/s1		chebi:24995		lincs	LSM-23364;	;formula	C27H42N4O5
chebi:44032		chebi:5898	chebi:44029		indinavir		InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1	Indinavir	CBVCZFGXHXORBI-PXQQMZJSSA-N	(1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-D-erythro-Pentonamide	(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide	2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,3,5-trideoxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-D-erythro-pentonamide	CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1cccnc1	613.78968	C36H47N5O4		chebi:46851	chebi:46853	chebi:35779		wikipedia	Indinavir;	;lincs	LSM-5471;	;kegg	C07051;	;formula	613.78968	C36H47N5O4;	;cas	150378-17-9;	;drugbank	DB00224
chebi:28291		chebi:1545	chebi:20073		3-hydroxyisovaleryl-CoA		3-hydroxy-3-methylbutanoyl-CoA	beta-hydroxyisovaleryl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	PEVZKILCBDEOBT-CITAKDKDSA-N	3-hydroxy-3-methylbutanoyl-coenzyme A	C26H44N7O18P3S	CC(C)(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-Hydroxyisovaleryl-CoA	beta-hydroxyisovaleryl-coenzyme-A	867.65122	InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20+,24-/m1/s1	3-hydroxy-3-methylbutyryl-coenzyme A	3-Hydroxyisovaleryl coenzyme A	3-hydroxy-3-methylbutyryl-CoA		chebi:20060	chebi:24685	chebi:25286		kegg	C05998;	;hmdb	HMDB06870;	;metacyc	3-HYDROXY-ISOVALERYL-COA;	;formula	C26H44N7O18P3S
chebi:112842				2-methyl-5-oxo-7-thiophen-2-yl-4-(3-thiophenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylic acid 2-methoxyethyl ester		InChI=1S/C22H23NO4S2/c1-13-19(22(25)27-7-6-26-2)20(14-5-9-28-12-14)21-16(23-13)10-15(11-17(21)24)18-4-3-8-29-18/h3-5,8-9,12,15,19-20H,6-7,10-11H2,1-2H3	429.555	CC1=NC2=C(C(C1C(=O)OCCOC)C3=CSC=C3)C(=O)CC(C2)C4=CC=CS4	FPCYLUGIMOLHKM-UHFFFAOYSA-N	C22H23NO4S2		chebi:48953		lincs	LSM-24252;	;formula	C22H23NO4S2
chebi:70875				N-heptadecenoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C39H77N2O6P		chebi:70775		formula	C39H77N2O6P
chebi:106758				1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C31H43F3N4O5	608.693	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C	InChI=1S/C31H43F3N4O5/c1-20-17-38(21(2)19-39)29(40)26-16-25(36-30(41)35-24-11-9-23(10-12-24)31(32,33)34)13-14-27(26)43-22(3)8-6-7-15-42-28(20)18-37(4)5/h9-14,16,20-22,28,39H,6-8,15,17-19H2,1-5H3,(H2,35,36,41)/t20-,21+,22-,28+/m0/s1	GMYAYTAKTSTYEI-KJZXJLKKSA-N		chebi:24995		lincs	LSM-18113;	;formula	C31H43F3N4O5
chebi:49245				(R,Z)-alpha-bisabolene		InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-/t15-/m0/s1	(1R,9Z)-bisabola-4,7(11),9-triene	YHBUQBJHSRGZNF-GSHXUFRSSA-N	[H][C@]1(CCC(C)=CC1)C(\\C)=C/CC=C(C)C	(4R)-4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene	C15H24	204.35106		chebi:49241		beilstein	2414201;	;formula	C15H24
chebi:46092				2-[(1R)-1-methylpropyl]-1,3-thiazole		InChI=1S/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3/t6-/m1/s1	[H]c1nc(sc1[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]	2-(SEC-BUTYL)THIAZOLE	141.23498	C7H11NS	2-[(1R)-1-methylpropyl]-1,3-thiazole	MHJSWOZJMPIGJQ-ZCFIWIBFSA-N				pdbechem	TZL;	;formula	C7H11NS
chebi:40976				4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE		XFILPEOLDIKJHX-QYZOEREBSA-N	4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE	[H]ON([H])C(=O)[C@@]([H])(C([H])([H])Sc1sc([H])c([H])c1[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1	477.64206	C23H31N3O4S2	(2R,3S)-N~1~-[(1S)-1-benzyl-2-(methylamino)-2-oxoethyl]-N~4~-hydroxy-2-(2-methylpropyl)-3-[(thiophen-2-ylsulfanyl)methyl]butanediamide				pdbechem	BAT;	;lincs	LSM-6276;	;formula	C23H31N3O4S2
chebi:51235				carphenazine		carfenazinum	DYCNETKPCXPXNW-UHFFFAOYSA-N	411.56138	C24H31N3O2S	1-(10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl)-1-propanone	CCC(=O)c1ccc2Sc3ccccc3N(CCN3CCN(CCO)CC3)c2c1	carfenazina	carfenazine	InChI=1S/C23H29N3O2S/c1-2-21(28)18-7-8-23-20(17-18)26(19-5-3-4-6-22(19)29-23)14-13-24-9-11-25(12-10-24)15-16-27/h3-8,17,27H,2,9-16H2,1H3	1-(10-{2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl}-10H-phenothiazin-2-yl)propan-1-one		chebi:26292		wikipedia	Carphenazine;	;beilstein	901640;	;formula	C24H31N3O2S;	;drugbank	DB01038;	;cas	2622-30-2;	;patent	US3023146	US2985654
chebi:103237				LSM-14581		CCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C=CC)[C@@H]2N1C(=O)CC4CC4)CO	C22H29N3O4	399.484	InChI=1S/C22H29N3O4/c1-3-5-14-8-9-17-19-15(11-24(17)22(14)29)16(12-26)20(21(28)23-4-2)25(19)18(27)10-13-6-7-13/h3,5,8-9,13,15-16,19-20,26H,4,6-7,10-12H2,1-2H3,(H,23,28)/t15-,16-,19+,20-/m0/s1	HKPODECSJAYGRS-FEHORTKBSA-N		chebi:22475		lincs	LSM-14581;	;formula	C22H29N3O4
chebi:83341				tecloftalam		ROZUQUDEWZIBHV-UHFFFAOYSA-N	N-(2,3-dichlorophenyl)-3,4,5,6-tetrachlorophthalamic acid	2',3,3',4,5,6-hexachlorophthalanilic acid	tecloftalame	3,4,5,6-tetrachloro-N-(2,3-dichlorophenyl)phthalamic acid	2',3',3,4,5,6-hexachloro phthalanilic acid	6-(((2,3-dichlorophenyl)amino)carbonyl)-2,3,4,5-tetrachlorobenzoic acid	Shirahagen S	2,3,4,5-tetrachloro-6-[[(2,3-dichlorophenyl)amino]carbonyl]benzoic acid	C14H5Cl6NO3	techlofthalam	OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc(Cl)c1Cl	447.91200	2,3,4,5-tetrachloro-6-[(2,3-dichlorophenyl)carbamoyl]benzoic acid	Shiragen	InChI=1S/C14H5Cl6NO3/c15-4-2-1-3-5(8(4)16)21-13(22)6-7(14(23)24)10(18)12(20)11(19)9(6)17/h1-3H,(H,21,22)(H,23,24)		chebi:26888	chebi:23697	chebi:35735		cas	76280-91-6;	;pesticides	tecloftalam;	;reaxys	13427114;	;formula	C14H5Cl6NO3;	;pmid	7251992	7320333
chebi:97668				N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide		505.389	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC(=C(C=C2)Cl)Cl)CO)NS(=O)(=O)C3=CC=C(C=C3)F	C21H23Cl2FN2O5S	InChI=1S/C21H23Cl2FN2O5S/c22-17-7-1-13(9-18(17)23)11-25-21(28)10-15-4-8-19(20(12-27)31-15)26-32(29,30)16-5-2-14(24)3-6-16/h1-3,5-7,9,15,19-20,26-27H,4,8,10-12H2,(H,25,28)/t15-,19-,20-/m0/s1	IBEFNTNFDPOULD-YSSFQJQWSA-N				lincs	LSM-9047;	;formula	C21H23Cl2FN2O5S
chebi:107612				3-(2-hydroxyphenyl)-N-[[5-(8-quinolinylthio)-2-furanyl]methylideneamino]propanamide		InChI=1S/C23H19N3O3S/c27-19-8-2-1-5-16(19)10-12-21(28)26-25-15-18-11-13-22(29-18)30-20-9-3-6-17-7-4-14-24-23(17)20/h1-9,11,13-15,27H,10,12H2,(H,26,28)	MEMJQWACUZPANO-UHFFFAOYSA-N	C1=CC=C(C(=C1)CCC(=O)NN=CC2=CC=C(O2)SC3=CC=CC4=C3N=CC=C4)O	417.482	C23H19N3O3S		chebi:35683		lincs	LSM-18968;	;formula	C23H19N3O3S
chebi:120865				1-(1H-imidazol-5-ylsulfonyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4-piperidinecarboxamide		C19H24N4O3S	C1CC(C2=CC=CC=C2C1)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CN=CN4	388.486	PBHAFCFWZRJQJY-UHFFFAOYSA-N	InChI=1S/C19H24N4O3S/c24-19(22-17-7-3-5-14-4-1-2-6-16(14)17)15-8-10-23(11-9-15)27(25,26)18-12-20-13-21-18/h1-2,4,6,12-13,15,17H,3,5,7-11H2,(H,20,21)(H,22,24)				lincs	LSM-32308;	;formula	C19H24N4O3S
chebi:34780				H37		CCOc1c2ccoc2c(OCC)c2oc(=O)ccc12	XZJRLHJHYQCJTH-UHFFFAOYSA-N	InChI=1S/C15H14O5/c1-3-17-12-9-5-6-11(16)20-14(9)15(18-4-2)13-10(12)7-8-19-13/h5-8H,3-4H2,1-2H3	C15H14O5	H37	274.269	5,8-Diethoxypsoralen				kegg	C13767;	;formula	C15H14O5
chebi:60203				D-glycero-alpha-D-manno-heptose 7-phosphate(2-)		InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1	D-glycero-alpha-D-manno-heptose 7-phosphate	SDADNVAZGVDAIM-QTNLNCNHSA-L	C7H13O10P	[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O	(5R)-5-[(1R)-1-hydroxy-2-(phosphonatooxy)ethyl]-alpha-D-lyxopyranose	288.14590		chebi:59955		formula	C7H13O10P
chebi:93969				1-[(2-methoxyphenyl)methyl]-4-(3-pyridinylmethyl)piperazine		COC1=CC=CC=C1CN2CCN(CC2)CC3=CN=CC=C3	UQJRNDWLQKGINJ-UHFFFAOYSA-N	297.395	InChI=1S/C18H23N3O/c1-22-18-7-3-2-6-17(18)15-21-11-9-20(10-12-21)14-16-5-4-8-19-13-16/h2-8,13H,9-12,14-15H2,1H3	C18H23N3O				lincs	LSM-4553;	;formula	C18H23N3O
chebi:69874				ajugatakasin B		C34H50O11	FFIQZYRUFYKEBN-NVVYUONASA-N	634.75420	(1S)-2-[(1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-{[(2S)-2-methylbutanoyl]oxy}octahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2S)-2-methylbutanoate	CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]21CO1)OC(=O)[C@@H](C)CC)C1=CC(=O)OC1	InChI=1S/C34H50O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h14,19-21,25-27,29H,9-13,15-18H2,1-8H3/t19-,20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1		chebi:47622	chebi:133131	chebi:50523	chebi:49193		pmid	21682262;	;formula	C34H50O11;	;reaxys	21728546
chebi:70007		chebi:7885		pachypodol		5,4'-dihydroxy-3,7,3'-trimethoxyflavone	5,4'-dihydroxy-3,7,3'-quercetol trimethyl ether	Quercetin 3,7,3'-trimethyl ether	KQFUXLQBMQGNRT-UHFFFAOYSA-N	C18H16O7	344.31540	InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3	5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one	COc1cc(O)c2c(c1)oc(-c1ccc(O)c(OC)c1)c(OC)c2=O		chebi:27124		wikipedia	Pachypodol;	;kegg	C10117;	;formula	C18H16O7;	;lipid_maps_instance	LMPK12112754;	;cas	33708-72-4;	;pmid	22624328	16478239	11141110	4201538	21265555	11199132	18570232	21275386	10725128	10374246;	;knapsack	C00004646;	;reaxys	344651
chebi:35911				aconitane		InChI=1S/C18H27N/c1-2-11-9-19-17-14-8-15(11)18(17,5-1)16-7-10-3-4-12(14)13(16)6-10/h10-17,19H,1-9H2/t10-,11+,12+,13-,14-,15-,16-,17?,18+/m1/s1	YGJXLMNSTLJAMX-GCUFGPJWSA-N	257.41372	C18H27N	aconitane	[H][C@]12CC[C@]3([H])[C@@]4([H])C[C@]5([H])[C@H]6CCC[C@@]5(C4NC6)[C@]([H])(C1)[C@]3([H])C2				formula	C18H27N
chebi:83167				C20-C26 saturated fatty acid		C20-C26 saturated fatty acids		chebi:26607		
chebi:26454				pyrrolecarboxylic acid		pyrrolecarboxylic acids		chebi:25384		formula	
chebi:80047				ECO 02301		1297.60790	C70H108N2O20	NLVFTSADLUSKGV-TUEZCROESA-N	CC(\\C=C\\CC\\C=C\\C=C\\C=C\\C=C\\C(=O)NC1=C(O)CCC1=O)C(O)C(C)C(O)\\C=C\\C=C\\C=C\\C=C\\C=C\\CC(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(C)C(=O)CC(O)CC(O)CC(O)\\C=C\\CC(O)CC(O)CC(O)CC(O)\\C=C\\CC(O)CC(O)CCCN	InChI=1S/C70H108N2O20/c1-46(27-20-16-12-8-5-6-11-15-19-23-35-64(86)72-65-60(83)36-37-61(65)84)66(87)48(3)59(82)33-21-17-13-9-7-10-14-18-22-34-63(92-70-69(90)68(89)67(88)49(4)91-70)47(2)62(85)45-58(81)44-57(80)42-53(76)31-25-30-52(75)41-56(79)43-55(78)40-51(74)29-24-28-50(73)39-54(77)32-26-38-71/h5-11,13-15,17-25,27,29,31,33,35,46-59,63,66-70,73-83,87-90H,12,16,26,28,30,32,34,36-45,71H2,1-4H3,(H,72,86)/b8-5+,9-7+,11-6+,14-10+,17-13+,19-15+,22-18+,27-20+,29-24+,31-25+,33-21+,35-23+/t46?,47?,48?,49-,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,63?,66?,67-,68+,69+,70-/m0/s1				kegg	C15717;	;formula	C70H108N2O20
chebi:94425				N-(4-acetyl-5-methyl-5-phenyl-1,3,4-thiadiazol-2-yl)acetamide		InChI=1S/C13H15N3O2S/c1-9(17)14-12-15-16(10(2)18)13(3,19-12)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,15,17)	CC(=O)NC1=NN(C(S1)(C)C2=CC=CC=C2)C(=O)C	C13H15N3O2S	277.344	JEFVYQYZCAVNTP-UHFFFAOYSA-N				lincs	LSM-5122;	;formula	C13H15N3O2S
chebi:2523				ajaconine		C22H33NO3	Ajaconine	7alpha,20-epoxy-21-(2-hydroxyethyl)-4-methylatid-16-en-15beta-ol	RLXRCZIALRMBJR-VRMMQTGXSA-N	[H][C@@]12C[C@H]3OC4N(CCO)C[C@]1(C)CCC[C@@]24[C@]1([H])C[C@@H]2CC[C@]31[C@H](O)C2=C	InChI=1S/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/t14-,15+,16-,17+,18+,19?,20-,21-,22+/m0/s1	359.50236		chebi:15734	chebi:35681	chebi:37407		kegg	C08656;	;formula	C22H33NO3;	;cas	545-61-9;	;pmid	15133202	8864243	5645066;	;knapsack	C00001612;	;reaxys	43880
chebi:98332				N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]thiophene-2-carboxamide		497.609	IFOOEWPAOUEVPY-SYYKKAFVSA-N	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CS4)CC(=O)N5CCCCC5	C26H31N3O5S	InChI=1S/C26H31N3O5S/c1-28-20-9-8-18(15-24(30)29-11-3-2-4-12-29)34-22(20)16-33-21-10-7-17(14-19(21)26(28)32)27-25(31)23-6-5-13-35-23/h5-7,10,13-14,18,20,22H,2-4,8-9,11-12,15-16H2,1H3,(H,27,31)/t18-,20-,22-/m1/s1				lincs	LSM-9711;	;formula	C26H31N3O5S
chebi:118400				2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]acetic acid methyl ester		C17H21F3N2O5	HFDKIVHAHGCNSH-RDBSUJKOSA-N	COC(=O)C[C@H]1CC[C@@H]([C@@H](O1)CO)NC(=O)NC2=CC=C(C=C2)C(F)(F)F	390.355	InChI=1S/C17H21F3N2O5/c1-26-15(24)8-12-6-7-13(14(9-23)27-12)22-16(25)21-11-4-2-10(3-5-11)17(18,19)20/h2-5,12-14,23H,6-9H2,1H3,(H2,21,22,25)/t12-,13+,14+/m1/s1				lincs	LSM-29849;	;formula	C17H21F3N2O5
chebi:1958				5'-dehydroadenosine		9-beta-D-ribo-pentodialdo-1,4-furanosyl-9H-purin-6-amine	[H]C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	265.22564	5'-Dehydroadenosine	5'-dehydroadenosine	C10H11N5O4	InChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6-7,10,17-18H,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1	5'-deoxy-5'-oxoadenosine	CWNMDMYGRVHXDR-KQYNXXCUSA-N		chebi:22260		pmid	762125;	;beilstein	564838;	;kegg	C11500;	;formula	C10H11N5O4;	;cas	3110-98-3;	;metacyc	CPD-12766;	;reaxys	564838
chebi:30144				lithide		Li	lithide(1-)	VSRVKRSRQFOUEF-UHFFFAOYSA-N	InChI=1S/Li/q-1	Li(-)	6.94100	[Li-]	lithium anion	lithide				cas	14808-04-9;	;formula	Li
chebi:130188				(1S,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-2-[1-oxo-2-(2-pyridinyl)ethyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		InChI=1S/C25H23FN4O3/c26-16-6-5-8-18(12-16)28-25(33)29-14-21-24(19-9-1-2-10-20(19)29)22(15-31)30(21)23(32)13-17-7-3-4-11-27-17/h1-12,21-22,24,31H,13-15H2,(H,28,33)/t21-,22-,24+/m1/s1	C25H23FN4O3	446.474	PJKYSCCIDOXZLC-AKFKNWHVSA-N	C1[C@@H]2[C@@H]([C@H](N2C(=O)CC3=CC=CC=N3)CO)C4=CC=CC=C4N1C(=O)NC5=CC(=CC=C5)F				lincs	LSM-41737;	;formula	C25H23FN4O3
chebi:112992				5-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]-2-hydroxybenzoic acid		C19H23NO5S	InChI=1S/C19H23NO5S/c1-11-8-13(19(3,4)5)9-17(12(11)2)26(24,25)20-14-6-7-16(21)15(10-14)18(22)23/h6-10,20-21H,1-5H3,(H,22,23)	CC1=C(C(=CC(=C1)C(C)(C)C)S(=O)(=O)NC2=CC(=C(C=C2)O)C(=O)O)C	377.456	UTLSNXSHWQOXQS-UHFFFAOYSA-N		chebi:35358		lincs	LSM-24402;	;formula	C19H23NO5S
chebi:121531				N-[3-chloro-2-(4-morpholinyl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide		COC1=C(C(=C(C(=C1F)F)C(=O)NC2=C(C(=CC=C2)Cl)N3CCOCC3)F)F	InChI=1S/C18H15ClF4N2O3/c1-27-17-14(22)12(20)11(13(21)15(17)23)18(26)24-10-4-2-3-9(19)16(10)25-5-7-28-8-6-25/h2-4H,5-8H2,1H3,(H,24,26)	XEKSPVOVAOAEAT-UHFFFAOYSA-N	418.771	C18H15ClF4N2O3		chebi:22702		lincs	LSM-32974;	;formula	C18H15ClF4N2O3
chebi:36280				oct-2-enedioate				chebi:36175		
chebi:112564				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-2-naphthalenesulfonamide		KFMYUMLTCHBBFY-WZOHSFFVSA-N	C26H35N5O5S	529.654	InChI=1S/C26H35N5O5S/c1-19-15-30(20(2)17-32)26(33)9-6-12-31-23(14-27-28-31)18-36-25(19)16-29(3)37(34,35)24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13-14,19-20,25,32H,6,9,12,15-18H2,1-3H3/t19-,20+,25+/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC4=CC=CC=C4C=C3)[C@H](C)CO				lincs	LSM-23974;	;formula	C26H35N5O5S
chebi:129191				N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	HVZAAXCGJPPTNA-YPCDYVTLSA-N	InChI=1S/C29H47N5O5/c1-20-17-34(21(2)19-35)28(37)24-16-23(30-27(36)12-9-15-32(3)4)13-14-25(24)39-26(20)18-33(5)29(38)31-22-10-7-6-8-11-22/h13-14,16,20-22,26,35H,6-12,15,17-19H2,1-5H3,(H,30,36)(H,31,38)/t20-,21-,26+/m1/s1	C29H47N5O5	545.715				lincs	LSM-40742;	;formula	C29H47N5O5
chebi:58237				cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylate(2-)		InChI=1S/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/p-2/t5-,6+	rel-(4R,5S)-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylate	198.12960	C8H6O6	cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylate	cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylate dianion	MFSRJRFDIILHFC-OLQVQODUSA-L	O[C@H]1C=C(C([O-])=O)C(=C[C@H]1O)C([O-])=O		chebi:28965	chebi:36059		formula	C8H6O6
chebi:122723				1-[(4S,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C25H40N4O4	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3	InChI=1S/C25H40N4O4/c1-16(2)26-25(31)27-20-9-10-22-21(11-20)24(30)28(5)14-23(32-6)17(3)12-29(13-19-7-8-19)18(4)15-33-22/h9-11,16-19,23H,7-8,12-15H2,1-6H3,(H2,26,27,31)/t17-,18+,23+/m1/s1	460.610	OBNHYLURRDQSSE-STSQHVNTSA-N		chebi:24995		lincs	LSM-34166;	;formula	C25H40N4O4
chebi:2373				acamelin		192.169	6-methoxy-2-methyl-1-benzofuran-4,7-dione	DNQLVCZXYPFUHF-UHFFFAOYSA-N	Acamelin	O1C2=C(C=C1C)C(C=C(C2=O)OC)=O	C10H8O4	InChI=1S/C10H8O4/c1-5-3-6-7(11)4-8(13-2)9(12)10(6)14-5/h3-4H,1-2H3		chebi:25830		cas	74161-27-6;	;kegg	C10290;	;knapsack	C00002784;	;reaxys	4672741;	;formula	C10H8O4
chebi:90251				bis(p-nitrophenyl)phosphocholine		2-{[bis(4-nitrophenoxy)phosphoryl]oxy}-N,N,N-trimethylethan-1-aminium	426.338	C17H21N3O8P	JGICZTZSFPGMOK-UHFFFAOYSA-N	bis(4-nitrophenyl)phosphocholine	C=1C=C(C=CC1OP(OCC[N+](C)(C)C)(=O)OC=2C=CC(=CC2)[N+]([O-])=O)[N+](=O)[O-]	InChI=1S/C17H21N3O8P/c1-20(2,3)12-13-26-29(25,27-16-8-4-14(5-9-16)18(21)22)28-17-10-6-15(7-11-17)19(23)24/h4-11H,12-13H2,1-3H3/q+1		chebi:36700		formula	C17H21N3O8P
chebi:36288				orthotellurate(5-)		224.60434	hydrogen orthotellurate	FXADMRZICBQPQY-UHFFFAOYSA-I	hydroxidopentaoxidotellurate(5-)	HTeO6(5-)	HO6Te	[H]O[Te]([O-])([O-])([O-])([O-])[O-]	[TeO5(OH)](5-)	InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-5				gmelin	324847;	;formula	HO6Te
chebi:47942				pantetheine 4'-phosphate(2-)		JDMUPRLRUUMCTL-UHFFFAOYSA-L	356.33348	N(3)-[2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide	InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/p-2	pantetheine 4'-phosphate	CC(C)(COP([O-])([O-])=O)C(O)C(=O)NCCC(=O)NCCS	C11H21N2O7PS		chebi:67051		formula	C11H21N2O7PS
chebi:116553				2-phenoxy-N-(2-pyridinyl)butanamide		CCLWZYQBFWCPOO-UHFFFAOYSA-N	C15H16N2O2	256.300	InChI=1S/C15H16N2O2/c1-2-13(19-12-8-4-3-5-9-12)15(18)17-14-10-6-7-11-16-14/h3-11,13H,2H2,1H3,(H,16,17,18)	CCC(C(=O)NC1=CC=CC=N1)OC2=CC=CC=C2		chebi:35618		lincs	LSM-28008;	;formula	C15H16N2O2
chebi:66924				creatinate		130.12520	C4H8N3O2	{[imino(amino)methyl](methyl)amino}acetate	(N-methylcarbamimidamido)acetate	CVSVTCORWBXHQV-UHFFFAOYSA-M	CN(CC([O-])=O)C(N)=N	InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)/p-1	N-[amino(imino)methyl]-N-methylglycinate		chebi:33558		formula	C4H8N3O2
chebi:65181				4,6-di-O-sulfo-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine		4,6-di-O-sulfo-beta-D-Galp-(1->4)-beta-D-GlcpNAc	C14H25NO17S2	InChI=1S/C14H25NO17S2/c1-4(17)15-7-8(18)11(5(2-16)29-13(7)21)31-14-10(20)9(19)12(32-34(25,26)27)6(30-14)3-28-33(22,23)24/h5-14,16,18-21H,2-3H2,1H3,(H,15,17)(H,22,23,24)(H,25,26,27)/t5-,6-,7-,8-,9-,10-,11-,12+,13-,14+/m1/s1	LFVSWNJMWOIIQD-NOMZAEOMSA-N	beta-D-Gal-4,6-S2-(1->4)-beta-D-GlcNAc	4,6-di-O-sulfo-beta-D-Gal-(1->4)-beta-D-GlcNAc	(6S)(4S)Galbeta1-4GlcNAcbeta	[4OSO3][6OSO3]Galbeta1-4GlcNAcbeta	(6S)(4S)Galb1-4GlcNAcb	2-acetamido-2-deoxy-4-O-(4,6-di-O-sulfo-beta-galactopyranosyl)-beta-glucopyranose	4,6-di-O-sulfo-beta-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-glucopyranose	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H](O)[C@H]2O)[C@@H]1O	543.47500		chebi:37909		pmid	19443021	25568069;	;formula	C14H25NO17S2
chebi:127115				[(1S)-1-(hydroxymethyl)-7-methoxy-1'-methyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-pyridin-4-ylmethanone		InChI=1S/C22H24N4O3/c1-25-11-22(12-25)13-26(21(28)14-5-7-23-8-6-14)18(10-27)20-19(22)16-4-3-15(29-2)9-17(16)24-20/h3-9,18,24,27H,10-13H2,1-2H3/t18-/m1/s1	C22H24N4O3	392.452	CN1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5=CC=NC=C5	JJTUPTRIZWKCMY-GOSISDBHSA-N				lincs	LSM-38677;	;formula	C22H24N4O3
chebi:48928		chebi:33851	chebi:2231	chebi:40282		6-phospho-D-gluconic acid		6-O-phosphono-D-gluconic acid	BIRSGZKFKXLSJQ-SQOUGZDYSA-N	C6H13O10P	InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1	6-Phospho-D-gluconate	O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O	276.13518				wikipedia	6-Phosphogluconic_acid;	;cas	921-62-0;	;pdbechem	6PG;	;kegg	C00345;	;hmdb	HMDB01316;	;formula	276.13518	C6H13O10P;	;beilstein	1729373;	;drugbank	DB02076;	;reaxys	1729373;	;metacyc	CPD-2961;	;pmid	4626611	15337450
chebi:71628				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc6S		900.80700	Neu5Acalpha2-3Galbeta1-4(Fucalpha1-3)(6OSO3)GlcNAcbeta	C31H52N2O26S	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose	XPOHDUXJYBKJGT-UQTBNESHSA-N	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc6S	alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-6O-sulfo-beta-D-glucosamine	InChI=1S/C31H52N2O26S/c1-8-17(40)20(43)21(44)28(53-8)57-25-16(33-10(3)37)27(46)54-14(7-52-60(49,50)51)23(25)56-29-22(45)26(19(42)13(6-35)55-29)59-31(30(47)48)4-11(38)15(32-9(2)36)24(58-31)18(41)12(39)5-34/h8,11-29,34-35,38-46H,4-7H2,1-3H3,(H,32,36)(H,33,37)(H,47,48)(H,49,50,51)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27+,28-,29-,31-/m0/s1	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-6-O-sulfo-D-glucopyranose	Neu5Aca2-3Galb1-4(Fuca1-3)(6S)GlcNAcb	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](COS(O)(=O)=O)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO		chebi:37909		pmid	19443021	25568069;	;formula	C31H52N2O26S
chebi:74979				2-N-acetyl-alpha-D-glucosaminopyranosyl-(1->3)-2-N-acetyl-6-(5-aminopentyl phosphoryl)-alpha-D-glucosaminopyranosyl-(1->2)-(2R)-3-hydroxypropanoate		(2R)-2-{[3-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-6-O-{[(5-aminopentyl)oxy](hydroxy)phosphoryl}-alpha-D-glucopyranosyl]oxy}-3-hydroxypropanoic acid	InChI=1S/C22H41N2O17P/c1-10(27)24-14-17(30)15(28)11(7-25)38-21(14)41-19-16(29)13(9-37-42(34,35)36-6-4-2-3-5-23)40-22(18(19)31)39-12(8-26)20(32)33/h11-19,21-22,25-26,28-31H,2-9,23H2,1H3,(H,24,27)(H,32,33)(H,34,35)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,21-,22+/m1/s1	ASPLJUBYBSNNJX-FFYLAZAZSA-N	636.53790	C22H41N2O17P	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](COP(O)(=O)OCCCCCN)O[C@H](O[C@H](CO)C(O)=O)[C@@H]1O				pmid	23836132;	;formula	C22H41N2O17P
chebi:128517				(1R)-2-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		InChI=1S/C31H35N5O6/c1-18-28(19(2)42-34-18)33-30(38)35-10-8-31(9-11-35)16-36(14-20-4-7-25-26(12-20)41-17-40-25)24(15-37)29-27(31)22-6-5-21(39-3)13-23(22)32-29/h4-7,12-13,24,32,37H,8-11,14-17H2,1-3H3,(H,33,38)/t24-/m0/s1	FSDCLBZDVWEDJG-DEOSSOPVSA-N	573.641	C31H35N5O6	CC1=C(C(=NO1)C)NC(=O)N2CCC3(CC2)CN([C@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)CC6=CC7=C(C=C6)OCO7				lincs	LSM-40071;	;formula	C31H35N5O6
chebi:105989				8-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione		C13H25N3S	CC1CCC2(CC1)NC(=S)N(N2)CCC(C)C	OFLFECLXRXZURX-UHFFFAOYSA-N	255.424	InChI=1S/C13H25N3S/c1-10(2)6-9-16-12(17)14-13(15-16)7-4-11(3)5-8-13/h10-11,15H,4-9H2,1-3H3,(H,14,17)				lincs	LSM-17350;	;formula	C13H25N3S
chebi:72832				1-[(9Z)-octadec-9-enoyl]-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	C40H76O10P	PG(18:1(9Z)/16:0)	InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/p-1/b18-17-/t37-,38+/m0/s1	(2S)-2,3-dihydroxypropyl (2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate	1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)	GTCKEWVHTGGUSN-HGWHEPCSSA-M	747.99920	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO		chebi:64716		metacyc	CPD-2183;	;formula	C40H76O10P
chebi:98737				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		SWOCEPZEXMNKQZ-RXDHMRHRSA-N	C27H34N4O5	InChI=1S/C27H34N4O5/c32-17-24-26-22(14-20(35-24)15-25(33)29-9-12-31-10-2-1-3-11-31)21-13-19(6-7-23(21)36-26)30-27(34)18-5-4-8-28-16-18/h4-8,13,16,20,22,24,26,32H,1-3,9-12,14-15,17H2,(H,29,33)(H,30,34)/t20-,22+,24+,26-/m0/s1	C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	494.584				lincs	LSM-10116;	;formula	C27H34N4O5
chebi:3943				cucurbitacin D		C30H44O7	Elatericin A	InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1	Elatericine A	(2S,4R,23E)-2,16,20,25-tetrahydroxy-9beta,10,14-trimethyl-4,9-cyclo-9,10-seco-16alpha-cholesta-5,23-diene-1,11,22-trione	SRPHMISUTWFFKJ-QJNWWGCFSA-N	516.66620	(23E)-2beta,16alpha,20,25- tetrahydroxy-9beta-methyl-19-nor-10alpha-lanosta-5,23-diene-3,11,22-trione	(23E)-2beta,16alpha,20,25-tetrahydroxy-10alpha-cucurbita-5,23-diene-3,11,22-trione	[H][C@@]12C[C@H](O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)\\C=C\\C(C)(C)O)[C@@]3(C)CC(=O)[C@@]21C				kegg	C08796;	;formula	C30H44O7;	;lipid_maps_instance	LMST01010106;	;cas	3877-86-9;	;pmid	8858910	19185617	20926322	21184524	4384331;	;knapsack	C00003685;	;reaxys	2068583
chebi:61111				aminophosphonate		CNO3PR6	[*]N([*])C([*])([*])P(=O)(O[*])O[*]	aminophosphonates	104.98940				formula	CNO3PR6
chebi:118288				4-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]benzenesulfonamide		InChI=1S/C24H30FN3O5S/c25-18-6-9-21(10-7-18)34(31,32)26-22-11-8-20(33-23(22)17-29)16-24(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-7,9-10,20,22-23,26,29H,8,11-17H2/t20-,22+,23-/m0/s1	PZEUIISKRRGKSB-WWNPGLIZSA-N	C24H30FN3O5S	491.578	C1C[C@H]([C@@H](O[C@@H]1CC(=O)N2CCN(CC2)C3=CC=CC=C3)CO)NS(=O)(=O)C4=CC=C(C=C4)F				lincs	LSM-29737;	;formula	C24H30FN3O5S
chebi:72397				lysophosphatidylethanolamine zwitterion 24:1		LPE(24:1)	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	562.7421	lysophosphatidylethanolamine (24:1)	C29H57NO7P	LPE 24:1		chebi:67274		formula	C29H57NO7P
chebi:100013				2-[(2S,4aR,12aS)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide		CCNC(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@@H](CC[C@H](O3)CC(=O)N[C@@H](C)C4=CC=CC=C4)N(C2=O)C	InChI=1S/C27H34N4O5/c1-4-28-27(34)30-19-10-13-23-21(14-19)26(33)31(3)22-12-11-20(36-24(22)16-35-23)15-25(32)29-17(2)18-8-6-5-7-9-18/h5-10,13-14,17,20,22,24H,4,11-12,15-16H2,1-3H3,(H,29,32)(H2,28,30,34)/t17-,20-,22+,24+/m0/s1	C27H34N4O5	YBRLGVDHYMUGPQ-HYWXBTQMSA-N	494.584		chebi:35618		lincs	LSM-11392;	;formula	C27H34N4O5
chebi:112307				N-(2-bromophenyl)-2-[5-(dimethylsulfamoyl)-2-(ethylamino)anilino]acetamide		455.371	CCNC1=C(C=C(C=C1)S(=O)(=O)N(C)C)NCC(=O)NC2=CC=CC=C2Br	InChI=1S/C18H23BrN4O3S/c1-4-20-16-10-9-13(27(25,26)23(2)3)11-17(16)21-12-18(24)22-15-8-6-5-7-14(15)19/h5-11,20-21H,4,12H2,1-3H3,(H,22,24)	C18H23BrN4O3S	FJQOFAPRFVRUND-UHFFFAOYSA-N		chebi:22475		lincs	LSM-23719;	;formula	C18H23BrN4O3S
chebi:71105				N-docosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		C45H87NO8	770.17420	NUDHCKZTUPPOAH-IOKJWZEFSA-N	InChI=1S/C45H87NO8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-31-34-41(49)46-38(36-53-45-44(52)43(51)42(50)40(35-47)54-45)39(48)33-30-27-24-21-19-20-23-26-29-32-37(2)3/h30,33,37-40,42-45,47-48,50-52H,4-29,31-32,34-36H2,1-3H3,(H,46,49)/b33-30+/t38-,39+,40+,42+,43-,44+,45+/m0/s1	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C		chebi:70815		formula	C45H87NO8
chebi:92619				2-[[4-(4-methylanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol		C16H22N6O	InChI=1S/C16H22N6O/c1-12-4-6-13(7-5-12)18-15-19-14(17-8-11-23)20-16(21-15)22-9-2-3-10-22/h4-7,23H,2-3,8-11H2,1H3,(H2,17,18,19,20,21)	CC1=CC=C(C=C1)NC2=NC(=NC(=N2)N3CCCC3)NCCO	314.386	YLHGSJGDPZGZRM-UHFFFAOYSA-N		chebi:23665		lincs	LSM-2772;	;formula	C16H22N6O
chebi:82437				Dibenz[a,c]anthracene		Benzotriphenylene	278.34660	C22H14	RAASUWZPTOJQAY-UHFFFAOYSA-N	Benzo[b]triphenylene	c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1	InChI=1S/C22H14/c1-2-8-16-14-22-20-12-6-4-10-18(20)17-9-3-5-11-19(17)21(22)13-15(16)7-1/h1-14H				cas	215-58-7;	;kegg	C19388;	;formula	C22H14
chebi:87799				alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc		Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-6GalNAcalpha	894.824	InChI=1S/C34H58N2O25/c1-8-17(42)23(48)25(50)32(54-8)61-29-28(60-33-26(51)24(49)18(43)11(4-37)56-33)20(45)12(5-38)57-34(29)59-27-13(6-39)58-31(16(22(27)47)36-10(3)41)53-7-14-19(44)21(46)15(30(52)55-14)35-9(2)40/h8,11-34,37-39,42-52H,4-7H2,1-3H3,(H,35,40)(H,36,41)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21+,22+,23+,24-,25-,26+,27+,28-,29+,30-,31+,32-,33+,34-/m0/s1	UBJOVTLFJTZSDD-WYHNQFLYSA-N	[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)OC[C@H]4O[C@@H]([C@@H]([C@H]([C@H]4O)O)NC(C)=O)O)NC(C)=O)O)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-N-acetyl-alpha-D-galactosamine	Fucalpha1-2(Galalpha1-3)Galbeta1-4GlcNAcbeta1-6GalNAcalpha	C34H58N2O25	6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-alpha-D-galactopyranose	alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-alpha-D-galactopyranose	Gala1-3(Fuca1-2)Galb1-4GlcNAcb1-6GalNAca	alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-N-acetyl-alpha-D-galactosamine				pmid	25568069;	;formula	C34H58N2O25
chebi:91845				8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one		JVGBTTIJPBFLTE-UHFFFAOYSA-N	C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CC4COC5=CC=CC=C5O4	C22H25N3O3	InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)	379.453				lincs	LSM-1764;	;formula	C22H25N3O3
chebi:29041		chebi:25157	chebi:49743	chebi:21436	chebi:13383		manganese(3+)		MANGANESE (III) ION	Mn	[Mn+3]	manganese(3+), ion	54.93805	manganese(3+) ion	manganese(III) cation	InChI=1S/Mn/q+3	MMIPFLVOWGHZQD-UHFFFAOYSA-N	manganic ion	manganese(3+)	Mn(3+)		chebi:25155		cas	14546-48-6;	;pdbechem	MN3;	;gmelin	15999;	;formula	Mn
chebi:103347				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		602.806	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	PLFJTCJSGHSPAZ-GBRARVNLSA-N	InChI=1S/C33H54N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24-,25-,30+/m1/s1	C33H54N4O6		chebi:24995		lincs	LSM-14691;	;formula	C33H54N4O6
chebi:103196				(2S,3R,4R)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		BPKNALSRVQDTLI-IXDOHACOSA-N	C1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2C#N)C(=O)C3=CC=CC=C3F)CO	C18H15FN2O2	InChI=1S/C18H15FN2O2/c19-14-9-5-4-8-13(14)18(23)21-15(10-20)17(16(21)11-22)12-6-2-1-3-7-12/h1-9,15-17,22H,11H2/t15-,16+,17-/m1/s1	310.323				lincs	LSM-14541;	;formula	C18H15FN2O2
chebi:96057				1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		UNRRBHFUILMFRI-SOLBZPMBSA-N	C20H36N6O4	InChI=1S/C20H36N6O4/c1-14(2)21-20(29)24(5)11-18-15(3)9-26(16(4)12-27)19(28)7-6-8-25-10-17(13-30-18)22-23-25/h10,14-16,18,27H,6-9,11-13H2,1-5H3,(H,21,29)/t15-,16+,18-/m1/s1	424.538	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC(C)C)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-7436;	;formula	C20H36N6O4
chebi:58109				(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate		(2-chloro-5-oxo-2,5-dihydrofuran-2-yl)acetate	175.54700	[O-]C(=O)CC1(Cl)OC(=O)C=C1	(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate anion	2-chloro-5-oxo-2,5-dihydro-2-furylacetate	C6H4ClO4	InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/p-1	2-(2-chloro-5-oxo-2,5-dihydrofuran-2-yl)acetate anion	WGZZDRVKIXVYEI-UHFFFAOYSA-M	2-(2-chloro-5-oxo-2,5-dihydrofuran-2-yl)acetate		chebi:35757		formula	C6H4ClO4
chebi:78134				fatty alcohol 15:0		C15H32O	O[*]	228.41400	fatty alcohol 15:0		chebi:24026		formula	C15H32O
chebi:119829				N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-4-[(3-methyl-1-piperidinyl)sulfonyl]benzamide		CC1CCCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=NN=C(O3)C4=COCCO4	434.468	InChI=1S/C19H22N4O6S/c1-13-3-2-8-23(11-13)30(25,26)15-6-4-14(5-7-15)17(24)20-19-22-21-18(29-19)16-12-27-9-10-28-16/h4-7,12-13H,2-3,8-11H2,1H3,(H,20,22,24)	C19H22N4O6S	WASWTIOEXMNZOY-UHFFFAOYSA-N		chebi:35358		lincs	LSM-31273;	;formula	C19H22N4O6S
chebi:117461				2-[(1S,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C21H22FNO7S	KRPAMDJISYPLOJ-DYZHCLJRSA-N	451.467	InChI=1S/C21H22FNO7S/c1-28-20(25)10-14-9-17-16-8-13(4-7-18(16)30-21(17)19(11-24)29-14)23-31(26,27)15-5-2-12(22)3-6-15/h2-8,14,17,19,21,23-24H,9-11H2,1H3/t14-,17-,19+,21+/m1/s1	COC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F		chebi:35358		lincs	LSM-28910;	;formula	C21H22FNO7S
chebi:2417				acetylcholine chloride		InChI=1S/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1	[Cl-].CC(=O)OCC[N+](C)(C)C	2-Acetoxyethyltrimethylammonium chloride	2-acetyloxy-N,N,N-trimethylethanaminium chloride	Acetylcholine chloride	C7H16NO2.Cl	(2-Hydroxyethyl)trimethylammonium chloride acetate	Miochol	JUGOREOARAHOCO-UHFFFAOYSA-M	181.66000	Chloroacetylcholine				beilstein	3571875;	;cas	60-31-1;	;kegg	D00999	C08201;	;formula	C7H16NO2.Cl
chebi:60706				3-nitrocinnamic acid		OC(=O)\\C=C\\c1cccc(c1)[N+]([O-])=O	(E)-3-(3-Nitrophenyl)-2-propenoic acid	InChI=1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)/b5-4+	(2E)-3-(3-nitrophenyl)acrylic acid	C9H7NO4	(2E)-3-(3-nitrophenyl)prop-2-enoic acid	193.15620	WWXMVRYHLZMQIG-SNAWJCMRSA-N				cas	1772-76-5;	;reaxys	2211201;	;formula	C9H7NO4
chebi:15604		chebi:21252	chebi:205	chebi:10884		(3R)-beta-leucine		(3R)-3-Amino-4-methylpentanoic acid	131.17296	InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1	(3R)-beta-2-amino-4-methylvaleric acid	(3R)-beta-Leucine	(3R)-3-amino-4-methylpentanoic acid	(3R)-beta-leucine	CC(C)[C@H](N)CC(O)=O	(3R)-3-Amino-4-methylvaleric acid	GLUJNGJDHCTUJY-RXMQYKEDSA-N	L-beta-Leucine	C6H13NO2		chebi:72772		kegg	C02486;	;formula	C6H13NO2;	;cas	5699-54-7;	;metacyc	CPD-2041;	;reaxys	1721066;	;pmid	3356699
chebi:124001				4,4,4-trifluoro-N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		C29H37F3N4O6	InChI=1S/C29H37F3N4O6/c1-18-15-36(19(2)17-37)27(39)14-20-13-22(33-26(38)11-12-29(30,31)32)7-10-24(20)42-25(18)16-35(3)28(40)34-21-5-8-23(41-4)9-6-21/h5-10,13,18-19,25,37H,11-12,14-17H2,1-4H3,(H,33,38)(H,34,40)/t18-,19-,25+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO	594.624	VEHMDLCOBQDSJJ-RRQZXNHTSA-N				lincs	LSM-35443;	;formula	C29H37F3N4O6
chebi:121617				5-amino-1-[(4-chlorophenyl)methyl]-4-[4-(3,4-dimethoxyphenyl)-2-thiazolyl]-2H-pyrrol-3-one		C22H20ClN3O3S	441.932	InChI=1S/C22H20ClN3O3S/c1-28-18-8-5-14(9-19(18)29-2)16-12-30-22(25-16)20-17(27)11-26(21(20)24)10-13-3-6-15(23)7-4-13/h3-9,12H,10-11,24H2,1-2H3	COC1=C(C=C(C=C1)C2=CSC(=N2)C3=C(N(CC3=O)CC4=CC=C(C=C4)Cl)N)OC	COLZYMFYUKUCRH-UHFFFAOYSA-N		chebi:51681		lincs	LSM-33060;	;formula	C22H20ClN3O3S
chebi:98997				(2S,3S,3aR,9bR)-1-(1,3-benzodioxol-5-ylmethyl)-7-(1-cyclohexenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester		478.538	C27H30N2O6	InChI=1S/C27H30N2O6/c1-33-27(32)25-20(14-30)19-13-28-21(9-8-18(26(28)31)17-5-3-2-4-6-17)24(19)29(25)12-16-7-10-22-23(11-16)35-15-34-22/h5,7-11,19-20,24-25,30H,2-4,6,12-15H2,1H3/t19-,20-,24+,25-/m0/s1	COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CCCCC4)[C@@H]2N1CC5=CC6=C(C=C5)OCO6)CO	ONPKFTYLPVPFLT-UIYANEJRSA-N		chebi:46874		lincs	LSM-10376;	;formula	C27H30N2O6
chebi:68021				nigrasin j		5,7-dihydroxy-2-[(2S)-7-hydroxy-2-(2-hydroxy-6-methylhept-5-en-2-yl)-2,3-dihydro-1-benzofuran-4-yl]-3-methoxy-4H-chromen-4-one	ZFZCFFNYBORJLD-DQUNLGLBSA-N	468.49570	InChI=1S/C26H28O8/c1-13(2)6-5-9-26(3,31)20-12-16-15(7-8-17(28)23(16)34-20)24-25(32-4)22(30)21-18(29)10-14(27)11-19(21)33-24/h6-8,10-11,20,27-29,31H,5,9,12H2,1-4H3/t20-,26?/m0/s1	COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c2O[C@@H](Cc12)C(C)(O)CCC=C(C)C	C26H28O8		chebi:25401		pmid	21401118;	;formula	C26H28O8;	;reaxys	21444286
chebi:96784				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C16H29N5O3	FOLOUAULJSJVDY-UMVBOHGHSA-N	InChI=1S/C16H29N5O3/c1-12-9-20(13(2)10-22)16(23)5-4-6-21-14(7-18-19-21)11-24-15(12)8-17-3/h7,12-13,15,17,22H,4-6,8-11H2,1-3H3/t12-,13-,15-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CNC)[C@H](C)CO	339.434		chebi:24995		lincs	LSM-8163;	;formula	C16H29N5O3
chebi:82113				Cyanthoate		C10H19N2O4PS	InChI=1S/C10H19N2O4PS/c1-5-15-17(14,16-6-2)18-7-9(13)12-10(3,4)8-11/h5-7H2,1-4H3,(H,12,13)	TWDJIKFUVRYBJF-UHFFFAOYSA-N	CCOP(=O)(OCC)SCC(=O)NC(C)(C)C#N	294.30800		chebi:37622		cas	3734-95-0;	;kegg	C18974;	;formula	C10H19N2O4PS
chebi:122894				2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C24H30N4O5	AXSMPGQCOGKKGU-PMSBSAKUSA-N	InChI=1S/C24H30N4O5/c1-28(2)13-23(31)27-16-3-4-20-18(9-16)19-10-17(32-21(14-29)24(19)33-20)11-22(30)26-12-15-5-7-25-8-6-15/h3-9,17,19,21,24,29H,10-14H2,1-2H3,(H,26,30)(H,27,31)/t17-,19+,21-,24-/m0/s1	454.520	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=NC=C4		chebi:22475		lincs	LSM-34337;	;formula	C24H30N4O5
chebi:59822				(1S,2R,1'S,2'R)-doxacurium		GBLRQXKSCRCLBZ-AJSYEDJNSA-N	1035.22230	COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC	InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2/t39-,40-,57-,58-/m0/s1	(1S,2R;1S,2R)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium, succinate (2:1)	(1S,2R,1'S,2'R)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]	C56H78N2O16		chebi:35267		formula	C56H78N2O16
chebi:65407				ancistrotanzanine B		C26H29NO4	COc1cc(OC)c(c2C[C@H](C)N=C(C)c12)-c1ccc(OC)c2c(OC)cc(C)cc12	419.51280	(3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline	MIMNIDIHOQDTFD-HNNXBMFYSA-N	InChI=1S/C26H29NO4/c1-14-10-18-17(8-9-20(28-4)26(18)21(11-14)29-5)25-19-12-15(2)27-16(3)24(19)22(30-6)13-23(25)31-7/h8-11,13,15H,12H2,1-7H3/t15-/m0/s1		chebi:35618	chebi:48851		chemspider	10208482;	;reaxys	8729671;	;formula	C26H29NO4;	;pmid	14510589	12889879
chebi:110800				1-(2-fluorophenyl)-3-[(5R,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		ZXTSYIHAQFFGAZ-QQMNAOGKSA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C	472.553	InChI=1S/C25H33FN4O4/c1-16-13-29(3)17(2)15-34-22-12-18(27-25(32)28-21-9-7-6-8-20(21)26)10-11-19(22)24(31)30(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17-,23-/m0/s1	C25H33FN4O4		chebi:24995		lincs	LSM-22244;	;formula	C25H33FN4O4
chebi:74619				aclacinomycin A		aclarubicinum	MA 144-A1	C42H53NO15	InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1	aclarubicina	CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC	811.86790	aclarubicine	methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6S)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-alpha-L-lyxo-hexopyranosyl}-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate	USZYSDMBJDPRIF-SVEJIMAYSA-N	aclarubicin		chebi:25248	chebi:51286		wikipedia	Aclarubicin;	;kegg	D02756	G09914	C18638;	;formula	C42H53NO15;	;cas	57576-44-0;	;metacyc	CPD-12960;	;pmid	22077238	23602475	19744710	22082134	23616245	19626543	20855424	23613979	21939347	23595277	23432721	23418619	22493369	22374527	23533247	23537708	20399885	20047095	21130493	23664707;	;reaxys	4901152
chebi:66319				rubriflordilactone B		C28H30O6	462.53420	(2aR,5aR,8bS,9S,10S,11aR,14aS)-1,1,9-trimethyl-10-[(2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]-1,2a,3,6,8b,9,10,11a,12,14a-decahydro-4H-furo[3,2-b]furo[3'',2'':1',2']indeno[4',5':5,6]cyclohepta[1,2-c]furan-4-one	InChI=1S/C28H30O6/c1-13-9-20(32-26(13)30)25-14(2)24-17-6-5-15-12-28-21(8-7-16(15)18(17)10-19(24)31-25)27(3,4)33-22(28)11-23(29)34-28/h5-9,14,19-22,24-25H,10-12H2,1-4H3/t14-,19+,20-,21-,22+,24-,25-,28+/m0/s1	[H][C@@]12Cc3c4C=C[C@@]5([H])C(C)(C)O[C@]6([H])CC(=O)O[C@]56Cc4ccc3[C@]1([H])[C@H](C)[C@]([H])(O2)[C@@]1([H])OC(=O)C(C)=C1	JGSLSHOXBXVVTQ-NEUKEVNNSA-N		chebi:37581	chebi:37407	chebi:37668		pmid	23210932	16494492;	;formula	C28H30O6;	;reaxys	10308906
chebi:27864		chebi:941	chebi:19392		2,6-dichloro-4-nitroaniline		Batran	207.01400	2,6-dichloro-4-nitrobenzenamine	Resisan	CNA	Botran	dicloran	C6H4Cl2N2O2	4-nitro-2,6-dichloroaniline	Nc1c(Cl)cc(cc1Cl)[N+]([O-])=O	BIXZHMJUSMUDOQ-UHFFFAOYSA-N	Bortran	Dichloran	Allisan	DCNA	2,6-dichloro-4-nitroaniline	Ditranil	1-amino-2,6-dichloro-4-nitrobenzene	InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2		chebi:23697		agr	IND44384091;	;kegg	C11000;	;formula	C6H4Cl2N2O2;	;pesticides	dicloran;	;cas	99-30-9;	;pmid	1692105	2625222	8720094;	;reaxys	1459581
chebi:111512				1-iminohexane-2,3,4,5-tetrol		ZALQYWCTVGIQEV-UHFFFAOYSA-N	OC(C(O)C(O)C=N)C(O)C	C6H13NO4	1-iminohexane-2,3,4,5-tetrol	InChI=1S/C6H13NO4/c1-3(8)5(10)6(11)4(9)2-7/h2-11H,1H3	163.172		chebi:33271		formula	C6H13NO4
chebi:72218				phosphatidylserine O-42:6(1-)		phosphatidylserine(O-42:6)	C48H83NO9P	PS(O-42:6)	PS O-42:6	849.1477	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C48H83NO9P
chebi:85265				amprolium		1-[(4-amino-2-propylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium chloride	[Cl-].CCCc1ncc(C[n+]2ccccc2C)c(N)n1	LCTXBFGHZLGBNU-UHFFFAOYSA-M	1-((4-Amino-2-propyl-5-pyrimidinyl)methyl)-2-picolinium chloride	amprolium	278.78000	InChI=1S/C14H19N4.ClH/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2;/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17);1H/q+1;/p-1	amprolio	C14H19ClN4				wikipedia	Amprolium;	;kegg	D02928;	;formula	C14H19ClN4;	;cas	121-25-5;	;pmid	25523045	23334897	24431547;	;reaxys	13196286
chebi:24298				glucuronic acid		glucuronic acid	Glukuronsaeure	C6H10O7	Glucuronsaeure		chebi:33886		pmid	24879518	24617284;	;formula	C6H10O7
chebi:128899				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		C30H43N5O5	InChI=1S/C30H43N5O5/c1-22-18-35(23(2)21-36)30(38)17-25-16-26(32-29(37)8-11-34-12-14-39-15-13-34)4-5-27(25)40-28(22)20-33(3)19-24-6-9-31-10-7-24/h4-7,9-10,16,22-23,28,36H,8,11-15,17-21H2,1-3H3,(H,32,37)/t22-,23-,28-/m1/s1	ZUUUVKJMPUIRPC-MVOZIGHISA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	553.694				lincs	LSM-40451;	;formula	C30H43N5O5
chebi:87124				6-tuliposide B		6-tuliposide B	294.25520	FMHJNIRDGYFPEC-CHICSPHLSA-N	C11H18O9	6-O-[(3S)-3,4-dihydroxy-2-methylidenebutanoyl]-D-glucopyranose	OC[C@@H](O)C(=C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2/t5-,6-,7-,8+,9-,11?/m1/s1		chebi:51702		formula	C11H18O9;	;cas	244105-18-8;	;reaxys	18564462;	;pmid	21512240	7600774	24317075	25997073	19939419	10385332	25126881;	;knapsack	C00038312;	;metacyc	CPD-18286
chebi:35335				auroxanthin		YLUSVJDFTAATNS-BXOKDNRRSA-N	600.87024	InChI=1S/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+	5,8:5',8'-diepoxy-5,8,5',8'-tetrahydro-beta,beta-carotene-3,3'-diol	C40H56O4	CC(\\C=C\\C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1)=C/C=C/C=C(C)/C=C/C=C(\\C)C1OC2(C)CC(O)CC(C)(C)C2=C1		chebi:35307		agr	IND44428193	IND44032243;	;beilstein	5680961;	;pmid	12406606	12926875;	;formula	C40H56O4;	;reaxys	5680961
chebi:62833				1-myristoyl-sn-glycerol 3-phosphate		C17H35O7P	382.42940	1-myristoylglycerol 3-phosphate	1-tetradecanoyl-sn-glycerol 3-phosphate	myristoyl lysophosphatidic acid	1-myristoyl lysophosphatidic acid	1-O-tetradecanoyl-sn-glycerol 3-phosphate	(2R)-2-hydroxy-3-(phosphonooxy)propyl tetradecanoate	1-myristoyl-2-lyso-sn-glycerol 3-phosphatidic acid	1-myristoyl LPA	InChI=1S/C17H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)23-14-16(18)15-24-25(20,21)22/h16,18H,2-15H2,1H3,(H2,20,21,22)/t16-/m1/s1	CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O	FAZBDRGXCKPVJU-MRXNPFEDSA-N	PA(14:0/0:0)	1-tetradecanoylglycerol 3-phosphate	1-O-myristoyl-sn-glycerol 3-phosphate	(2R)-2-hydroxy-3-(phosphonooxy)propyl myristate		chebi:16975	chebi:87691		metacyc	CPD0-2254;	;lipid_maps_instance	LMGP10050007;	;pmid	17887800	16651401;	;formula	C17H35O7P;	;reaxys	9811193
chebi:24				(+)-Galbacin		340.371	C[C@@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc2OCOc2c1)c1ccc2OCOc2c1	C20H20O5	QFUXQRHAJWXPGP-IIBDXVJDSA-N	(+)-Galbacin	InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12-,19-,20-/m1/s1				cas	61891-31-4;	;kegg	C10616;	;knapsack	C00002605;	;formula	C20H20O5
chebi:37096				adenosine 5'-phosphate		adenosine 5'-phosphates		chebi:22256	chebi:37021		formula	
chebi:79876				17beta-Hydroxy-7alpha-methylandrost-4-en-3-one propionate		7alpha-Methyltestosterone propionate	JGZZOTUMEGZYFB-UXPCPDBYSA-N	358.51430	C23H34O3	InChI=1S/C23H34O3/c1-5-20(25)26-19-7-6-17-21-14(2)12-15-13-16(24)8-10-22(15,3)18(21)9-11-23(17,19)4/h13-14,17-19,21H,5-12H2,1-4H3/t14-,17+,18+,19+,21+,22+,23+/m1/s1	CCC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](C)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C				kegg	C15374;	;formula	C23H34O3
chebi:18117		chebi:1433	chebi:19936	chebi:11732		3-ADP-2-phosphoglyceric acid		C13H20N5O16P3	3-ADP-2-phosphoglyceric acid	InChI=1S/C13H20N5O16P3/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(20)8(19)5(32-12)1-30-36(26,27)34-37(28,29)31-2-6(13(21)22)33-35(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,26,27)(H,28,29)(H2,14,15,16)(H2,23,24,25)/t5-,6?,8-,9-,12-/m1/s1	3-(ADP)-2-phosphoglycerate	FNEVPPRBJBZTAF-MDSCUQPFSA-N	595.24328	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCC(OP(O)(O)=O)C(O)=O)[C@@H](O)[C@H]1O	3-{[(adenosin-5'-yl)(hydroxy)phosphoryloxy](hydroxy)phosphoryloxy}-2-(phosphonooxy)propanoic acid		chebi:16515	chebi:63455		kegg	C03673;	;formula	C13H20N5O16P3
chebi:127569				LSM-39126		CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)CC4=CC=C(C=C4)F	InChI=1S/C23H25FN2O2/c1-2-3-16-4-8-18(9-5-16)23-20-13-25(12-17-6-10-19(24)11-7-17)14-22(28)26(20)21(23)15-27/h2-11,20-21,23,27H,12-15H2,1H3/t20-,21+,23-/m0/s1	C23H25FN2O2	HFXWOQOWUWFQKI-XJUOHMSHSA-N	380.456				lincs	LSM-39126;	;formula	C23H25FN2O2
chebi:95104				LSM-6365		NCXMLFZGDNKEPB-SVRVJHCCSA-N	InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/t18?,19-,20?,21?,22?,23?,24?,25?,27?,28+,29-,30+,32+,33?/m1/s1	C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2CC3C(C(CC(O3)(CC(CC4C(O4)C=CC(=O)OC(CC=CC=CC=CC=C2)C)O)O)O)C(=O)O)O)N)O	C33H47NO13	665.726				lincs	LSM-6365;	;formula	C33H47NO13
chebi:77128				1,2-dilinoleoyl-sn-glycero-3-phosphate(2-)		1,2-di(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphate(2-)	PA 18:2(omega-6)/18:2(omega-6)(2-)	1-18:2-2-18:2-phosphatidate	C39H67O8P	OBXRDFNCKFWKNY-UCEXZFFASA-L	694.91930	InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37H,3-10,15-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b13-11-,14-12-,19-17-,20-18-/t37-/m1/s1	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	(2Z)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphate	18:2-18:2-PA	1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate		chebi:74920		metacyc	CPD-8271;	;formula	C39H67O8P
chebi:130690				N-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		MESVOQYCHQLEES-CKJXQJPGSA-N	InChI=1S/C22H32N2O5S/c1-15-12-24(16(2)14-25)30(27,28)22-10-9-19(18-7-5-6-8-18)11-20(22)29-21(15)13-23(4)17(3)26/h7,9-11,15-16,21,25H,5-6,8,12-14H2,1-4H3/t15-,16-,21+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C)[C@@H](C)CO	C22H32N2O5S	436.567		chebi:35618		lincs	LSM-42239;	;formula	C22H32N2O5S
chebi:104568				N-[(5S,6R,9R)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C25H40N4O5	REUNTGUOEHKOBZ-JBYIUTFZSA-N	InChI=1S/C25H40N4O5/c1-8-9-23(30)26-19-10-11-20-21(12-19)34-16-18(3)29(24(31)15-27(4)5)13-17(2)22(33-7)14-28(6)25(20)32/h10-12,17-18,22H,8-9,13-16H2,1-7H3,(H,26,30)/t17-,18-,22-/m1/s1	476.610	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)CN(C)C)C)OC)C		chebi:24995		lincs	LSM-15932;	;formula	C25H40N4O5
chebi:113909				LSM-25341		InChI=1S/C30H33F2N3O5S/c1-20-17-35(21(2)19-36)41(38,39)29-14-11-23(10-9-22-7-5-4-6-8-22)15-27(29)40-28(20)18-34(3)30(37)33-26-16-24(31)12-13-25(26)32/h4-16,20-21,28,36H,17-19H2,1-3H3,(H,33,37)/t20-,21+,28+/m1/s1	RSLDQNPUEWIABH-GGJMMHKRSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@@H](C)CO	585.664	C30H33F2N3O5S				lincs	LSM-25341;	;formula	C30H33F2N3O5S
chebi:48926		chebi:34963	chebi:40619		S-(hydroxymethyl)glutathione		S-hydroxymethylglutathione	C11H19N3O7S	InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1	L-gamma-glutamyl-S-(hydroxymethyl)-L-cysteinylglycine	2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2-HYDROXYMETHYLSULFANYL-ETHYLCARBAMOYL]-BUTYRIC ACID	PIUSLWSYOYFRFR-BQBZGAKWSA-N	S-(Hydroxymethyl)glutathione	337.35058	N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(O)=O)C(O)=O				cas	32260-87-0;	;pdbechem	AHE;	;kegg	C14180;	;formula	C11H19N3O7S	337.35058
chebi:71545				2-endo-amino-2-exo-benzoyl-3-exo-phenylnorbornane		(1R,2R,3S,4S)-2-benzoyl-3-phenylbicyclo[2.2.1]heptan-2-amine	C20H21NO	291.38680	[(1R,2R,3S,4S)-2-amino-3-phenylbicyclo[2.2.1]hept-2-yl](phenyl)methanone	XJQDTOANLAPEIM-JRBPQWBISA-N	N[C@@]1([C@@H]2CC[C@@H](C2)[C@H]1c1ccccc1)C(=O)c1ccccc1	InChI=1S/C20H21NO/c21-20(19(22)15-9-5-2-6-10-15)17-12-11-16(13-17)18(20)14-7-3-1-4-8-14/h1-10,16-18H,11-13,21H2/t16-,17+,18+,20+/m0/s1		chebi:76224		drugbank	DB07883;	;pmid	11724535;	;formula	C20H21NO
chebi:119085				N-[3-(dimethylamino)propyl]-2-[(2S,5S,6S)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetamide		411.497	CC1=C(C(=NO1)C)NC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCCCN(C)C	BTLHSRCDNJLGMU-HRCADAONSA-N	C19H33N5O5	InChI=1S/C19H33N5O5/c1-12-18(13(2)29-23-12)22-19(27)21-15-7-6-14(28-16(15)11-25)10-17(26)20-8-5-9-24(3)4/h14-16,25H,5-11H2,1-4H3,(H,20,26)(H2,21,22,27)/t14-,15-,16+/m0/s1				lincs	LSM-30534;	;formula	C19H33N5O5
chebi:72892				cardiolipin 70:6(2-)		CL 70:6	C79H140O17P2		chebi:62237		pmid	19656950	18373617	18454555	16449763	18703489;	;formula	C79H140O17P2
chebi:106288				1-[[(2R,3R)-8-(2-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		OSFPASGWEYOZJM-JLHGSKIFSA-N	472.553	InChI=1S/C25H33FN4O4/c1-5-10-27-25(33)29(4)14-22-16(2)13-30(17(3)15-31)24(32)20-11-18(12-28-23(20)34-22)19-8-6-7-9-21(19)26/h6-9,11-12,16-17,22,31H,5,10,13-15H2,1-4H3,(H,27,33)/t16-,17+,22+/m1/s1	C25H33FN4O4	CCCNC(=O)N(C)C[C@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC=C3F)[C@@H](C)CO)C				lincs	LSM-17649;	;formula	C25H33FN4O4
chebi:83174				N-\{2-[1,1'-bi(cyclopropyl)-2-yl]phenyl\}-3-(difluoromethyl)-1-methyl-1pyrazole-4-carboxamide		XQJQCBDIXRIYRP-UHFFFAOYSA-N	InChI=1S/C18H19F2N3O/c1-23-9-14(16(22-23)17(19)20)18(24)21-15-5-3-2-4-11(15)13-8-12(13)10-6-7-10/h2-5,9-10,12-13,17H,6-8H2,1H3,(H,21,24)	C18H19F2N3O	331.35980	N-{2-[1,1'-bi(cyclopropyl)-2-yl]phenyl}-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide	Cn1cc(C(=O)Nc2ccccc2C2CC2C2CC2)c(n1)C(F)F				formula	C18H19F2N3O
chebi:11438				2,4-dichloro-cis,cis-muconate(2-)		(2E,4E)-2,4-dichlorohexa-2,4-dienedioate	InChI=1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-2+,4-1+	C6H2Cl2O4	FHXOPKKNGKBBKG-DXLKSGPOSA-L	[O-]C(=O)\\C=C(Cl)/C=C(/Cl)C([O-])=O	2,4-dichloro-cis,cis-muconate	208.98308		chebi:38412		um-bbd_compid	c0292;	;formula	C6H2Cl2O4
chebi:94196				N2,N2-dipropylquinazoline-2,4-diamine		244.336	C14H20N4	CCCN(CCC)C1=NC2=CC=CC=C2C(=N1)N	InChI=1S/C14H20N4/c1-3-9-18(10-4-2)14-16-12-8-6-5-7-11(12)13(15)17-14/h5-8H,3-4,9-10H2,1-2H3,(H2,15,16,17)	MEUZETRTXAIIJM-UHFFFAOYSA-N				lincs	LSM-4816;	;formula	C14H20N4
chebi:104764				4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		CWMFJYTZROJEEY-MSCBGTKOSA-N	622.720	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	C32H45F3N4O5	InChI=1S/C32H45F3N4O5/c1-22-18-39(23(2)21-40)31(42)27-17-26(37-30(41)10-13-32(33,34)35)8-9-28(27)44-24(3)7-5-6-16-43-29(22)20-38(4)19-25-11-14-36-15-12-25/h8-9,11-12,14-15,17,22-24,29,40H,5-7,10,13,16,18-21H2,1-4H3,(H,37,41)/t22-,23+,24+,29+/m1/s1		chebi:24995		lincs	LSM-16127;	;formula	C32H45F3N4O5
chebi:82380				Allyl isovalerate		142.19560	CC(C)CC(=O)OCC=C	InChI=1S/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3	HOMAGVUCNZNWBC-UHFFFAOYSA-N	C8H14O2		chebi:35748		cas	2835-39-4;	;kegg	C19318;	;formula	C8H14O2
chebi:48672				alpha-D-sorbofuranose		OC[C@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O	alpha-D-sorbofuranose	InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1	180.15588	RFSUNEUAIZKAJO-MOJAZDJTSA-N	C6H12O6		chebi:48670		beilstein	5246276;	;formula	C6H12O6
chebi:129405				[(8R,9S,10R)-6-(2-pyridinylmethyl)-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C1CCN2[C@@H](CN(C1)CC3=CC=CC=N3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CN=CC=C5	ZLAMFFFFACPEQP-GSDHBNRESA-N	C26H30N4O	414.544	InChI=1S/C26H30N4O/c31-19-25-26(21-10-8-20(9-11-21)22-6-5-12-27-16-22)24-18-29(14-3-4-15-30(24)25)17-23-7-1-2-13-28-23/h1-2,5-13,16,24-26,31H,3-4,14-15,17-19H2/t24-,25-,26-/m0/s1				lincs	LSM-40956;	;formula	C26H30N4O
chebi:110742				N-[(5S,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide		InChI=1S/C29H39N3O5/c1-19-15-32(16-21-9-10-21)20(2)18-37-26-14-23(30-28(33)22-7-6-8-24(13-22)35-4)11-12-25(26)29(34)31(3)17-27(19)36-5/h6-8,11-14,19-21,27H,9-10,15-18H2,1-5H3,(H,30,33)/t19-,20+,27-/m1/s1	C29H39N3O5	MBZIAPCTYFYNLY-IOKPGSKQSA-N	509.638	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4		chebi:24995		lincs	LSM-22186;	;formula	C29H39N3O5
chebi:78566				1-(1Z)-alkenyl-2-acetyl-sn-glycero-3-phosphocholine		1-O-(1Z)-alkenyl-2-acetyl-sn-glycero-3-phosphocholine	C12H23NO7PR	1-O-(1Z)-alkenyl-2-acetyl-sn-phosphatidylcholine	CC(=O)O[C@H](CO\\C=C/[*])COP([O-])(=O)OCC[N+](C)(C)C		chebi:77286		formula	C12H23NO7PR
chebi:50642				1,8-dinitronaphthalene		InChI=1S/C10H6N2O4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H	C10H6N2O4	218.16572	[O-][N+](=O)c1cccc2cccc([N+]([O-])=O)c12	1,8-dinitronaphthalene	AVCSMMMOCOTIHF-UHFFFAOYSA-N		chebi:50636		cas	602-38-0;	;beilstein	1881846;	;reaxys	1881846;	;formula	C10H6N2O4;	;pmid	3892284	15488573	19232672	2645131
chebi:130950				2-[(3R,6aR,8S,10aR)-1-(cyclopentylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-chlorophenyl)methyl]acetamide		CRLLQFKYKMFPBK-ACESQOTJSA-N	451.000	InChI=1S/C24H35ClN2O4/c25-19-7-5-17(6-8-19)12-26-24(29)11-21-9-10-22-23(31-21)16-30-15-20(28)14-27(22)13-18-3-1-2-4-18/h5-8,18,20-23,28H,1-4,9-16H2,(H,26,29)/t20-,21+,22-,23+/m1/s1	C1CCC(C1)CN2C[C@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)NCC4=CC=C(C=C4)Cl)O	C24H35ClN2O4				lincs	LSM-42498;	;formula	C24H35ClN2O4
chebi:75280				1-acyl-2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		1-acyl-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	C23H43O10PR	1-acyl-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)	CCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OC[C@@H](O)CO	1-acyl-2-palmitoyl-sn-phosphatidylglycerol(1-)		chebi:64716		formula	C23H43O10PR
chebi:74561				Lys-Leu		lysylisoleucine	InChI=1S/C12H25N3O3/c1-8(2)7-10(12(17)18)15-11(16)9(14)5-3-4-6-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-/m0/s1	CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O	Lysyl-Leucine	L-Lys-L-Leu	C12H25N3O3	ATIPDCIQTUXABX-UWVGGRQHSA-N	259.34520	KL	L-lysyl-L-leucine		chebi:46761		hmdb	HMDB28955;	;reaxys	2377223;	;formula	C12H25N3O3
chebi:63950				2,2'-disulfonatoazobenzene		APPAXLRBULXMAH-BUHFOSPRSA-L	InChI=1S/C12H10N2O6S2/c15-21(16,17)11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)22(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/p-2/b14-13+	C12H8N2O6S2	340.33200	2,2'-(E)-diazene-1,2-diyldibenzenesulfonate	[O-]S(=O)(=O)c1ccccc1\\N=N\\c1ccccc1S([O-])(=O)=O	2,2'-disulfonyl azobenzene		chebi:22713		pmid	19009358;	;formula	C12H8N2O6S2
chebi:89468				PC(P-18:1(9Z)/20:4(8Z,11Z,14Z,17Z))		Phosphatidylcholine(18:1n9/20:4n3)	Phosphatidylcholine(38:5)	792.121	C([C@@](CO/C=C\\CCCCCC/C=C\\CCCCCCCC)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Lecithin	PC(18:1w9/20:4w3)	PC(18:1n9/20:4n3)	PC aa C38:5	KMIAOCFPRZDKBX-NDLZGGRQSA-N	(2-{[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(38:5)	PC(38:5)	GPCho(18:1/20:4)	InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,25,27,38,41,45H,6-7,9,11-13,15,17-19,24,26,28-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,23-21-,27-25-,41-38-/t45-/m1/s1	Phosphatidylcholine(18:1/20:4)	1-(1-Enyl-oleoyl)-2-eicsoic acid	1-(1-Enyl-oleoyl)-2-eicsoate	GPCho(18:1w9/20:4w3)	Phosphatidylcholine(18:1w9/20:4w3)	1-(1-Enyl-oleoyl)-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine	GPCho(18:1n9/20:4n3)	PC(18:1/20:4)	C46H82NO7P		chebi:36313		hmdb	HMDB11320;	;pmid	24023812;	;formula	C46H82NO7P
chebi:2567				alendronic acid		Alendronate	acide alendronique	(4-Amino-1-hydroxybutylidene)bisphosphonic acid	InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)	Alendronic acid	C4H13NO7P2	249.09600	OGSPWJRAVKPPFI-UHFFFAOYSA-N	acidum alendronicum	(4-amino-1-hydroxybutane-1,1-diyl)bis(phosphonic acid)	acido alendronico	NCCCC(O)(P(O)(O)=O)P(O)(O)=O	alendronic acid		chebi:77383		wikipedia	Alendronic_acid;	;pdbechem	AHD;	;kegg	D07119	C07752;	;formula	C4H13NO7P2;	;cas	66376-36-1;	;patent	US4705651	BE903519;	;metacyc	ALENDRONATE;	;reaxys	2275403;	;beilstein	2275403;	;hmdb	HMDB01915;	;lincs	LSM-5831;	;drugbank	DB00630;	;pmid	25619515	25315260	25577217	25639838	25461393	25442070	24676887	25592133	25595570	25603732	19630066	25445446	25636638	16626694	12657258
chebi:122247				N-[2-[(2S,5R,6S)-5-[[cyclohexyl(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-fluorobenzamide		406.492	C1CCC(CC1)C(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)C3=CC=C(C=C3)F	InChI=1S/C22H31FN2O4/c23-17-8-6-16(7-9-17)21(27)24-13-12-18-10-11-19(20(14-26)29-18)25-22(28)15-4-2-1-3-5-15/h6-9,15,18-20,26H,1-5,10-14H2,(H,24,27)(H,25,28)/t18-,19+,20+/m0/s1	UXWKWPDPCRHNPI-XUVXKRRUSA-N	C22H31FN2O4				lincs	LSM-33690;	;formula	C22H31FN2O4
chebi:91991				2-[3-(trifluoromethyl)anilino]-3-pyridinecarboxylic acid (3-oxo-1H-isobenzofuran-1-yl) ester		C21H13F3N2O4	InChI=1S/C21H13F3N2O4/c22-21(23,24)12-5-3-6-13(11-12)26-17-16(9-4-10-25-17)19(28)30-20-15-8-2-1-7-14(15)18(27)29-20/h1-11,20H,(H,25,26)	C1=CC=C2C(=C1)C(OC2=O)OC(=O)C3=C(N=CC=C3)NC4=CC=CC(=C4)C(F)(F)F	414.335	ANMLJLFWUCQGKZ-UHFFFAOYSA-N				lincs	LSM-1960;	;formula	C21H13F3N2O4
chebi:57271				indol-3-ylacetyl-CoA(4-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1c[nH]c2ccccc12	C31H39N8O17P3S	InChI=1S/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/p-4/t20-,24-,25-,26+,30-/m1/s1	WXOGUAPLOCTRFO-HSJNEKGZSA-J	S-(indol-3-ylacetyl)-CoA(4-)	3'-phosphonatoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(1H-indol-3-ylacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) diphosphate]	920.67100	indol-3-ylacetyl-coenzyme A(4-)	S-2-(indol-3-yl)acetyl-CoA	indol-3-ylacetyl-CoA tetraanion		chebi:58342		formula	C31H39N8O17P3S
chebi:119607				3-cyclohexyl-1-[[(4S,5S)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		571.705	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC(=CC=C3)F)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	C30H38FN3O5S	YAJYINBQFXCAPI-RXYILKCJSA-N	InChI=1S/C30H38FN3O5S/c1-21-18-34(22(2)20-35)40(37,38)29-15-14-24(13-12-23-8-7-9-25(31)16-23)17-27(29)39-28(21)19-33(3)30(36)32-26-10-5-4-6-11-26/h7-9,14-17,21-22,26,28,35H,4-6,10-11,18-20H2,1-3H3,(H,32,36)/t21-,22-,28+/m0/s1				lincs	LSM-31053;	;formula	C30H38FN3O5S
chebi:94773				4-(1-methyl-1-piperidin-1-iumyl)-2,2-diphenylbutanamide		337.479	QDIYJDPBMZUZEH-UHFFFAOYSA-O	C[N+]1(CCCCC1)CCC(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N	InChI=1S/C22H28N2O/c1-24(16-9-4-10-17-24)18-15-22(21(23)25,19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14H,4,9-10,15-18H2,1H3,(H-,23,25)/p+1	C22H29N2O				lincs	LSM-5905;	;formula	C22H29N2O
chebi:91297				lysophosphatidylcholine(0:0/16:0)		C24H50NO7P	495.63010	LysoPC(0:0/16:0)	[C@@H](CO)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*	LPC(0:0/16:0)		chebi:64563	chebi:57875		pmid	25502724;	;formula	C24H50NO7P
chebi:119929				3-[(5,6-dimethyl-4-thieno[2,3-d]pyrimidinyl)hydrazo]-2-indolone		C16H13N5OS	CC1=C(SC2=NC=NC(=C12)NNC3=C4C=CC=CC4=NC3=O)C	KDDIJCATJHUXAD-UHFFFAOYSA-N	323.374	InChI=1S/C16H13N5OS/c1-8-9(2)23-16-12(8)14(17-7-18-16)21-20-13-10-5-3-4-6-11(10)19-15(13)22/h3-7H,1-2H3,(H,17,18,21)(H,19,20,22)				lincs	LSM-31372;	;formula	C16H13N5OS
chebi:78203				1-(alk-1-enyl)-glycero-3-phosphoethanolamine zwitterion		[NH3+]CCOP([O-])(=O)OCC(O)COC=C[*]	1-(alk-1-enyl)-glycero-3-phosphoethanolamine	C7H15NO6PR		chebi:72823		formula	C7H15NO6PR
chebi:41589				5-methyl-6-\{[methyl(3,4,5-trimethoxyphenyl)amino]methyl\}pyrido[2,3-d]pyrimidine-2,4-diamine		C19H24N6O3	5-methyl-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine	384.43250	InChI=1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)	PEGMMEYCSOZKIT-UHFFFAOYSA-N	[H]N([H])c1nc(N([H])[H])c2c(c(c([H])nc2n1)C([H])([H])N(c1c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c1[H])C([H])([H])[H])C([H])([H])[H]	2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYLANILINO)METHYL]PYRIDO[2,3-D]PYRIMIDINE				pdbechem	CO4;	;formula	C19H24N6O3
chebi:120368				3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]benzamide		InChI=1S/C19H25FN2O5/c20-14-3-1-2-13(10-14)19(25)21-16-5-4-15(27-17(16)12-23)11-18(24)22-6-8-26-9-7-22/h1-3,10,15-17,23H,4-9,11-12H2,(H,21,25)/t15-,16-,17-/m1/s1	380.411	C19H25FN2O5	C1C[C@H]([C@H](O[C@H]1CC(=O)N2CCOCC2)CO)NC(=O)C3=CC(=CC=C3)F	BVKYPNZNGBYIEE-BRWVUGGUSA-N				lincs	LSM-31811;	;formula	C19H25FN2O5
chebi:114442				3-(4-ethyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)-2-naphthalenone		LDYOZEFCTYRZMR-UHFFFAOYSA-N	271.339	CCN1C(=C2C=C3C=CC=CC3=CC2=O)NNC1=S	C14H13N3OS	InChI=1S/C14H13N3OS/c1-2-17-13(15-16-14(17)19)11-7-9-5-3-4-6-10(9)8-12(11)18/h3-8,15H,2H2,1H3,(H,16,19)				lincs	LSM-25903;	;formula	C14H13N3OS
chebi:58396				aerobactinate(3-)		InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/p-3/t15-,16-/m0/s1	N(2),N(2)'-(3-carboxylato-3-hydroxypentanedioyl)bis(N(6)-acetyl-N(6)-hydroxy-L-lysinate)	KDHHWXGBNUCREU-HOTGVXAUSA-K	aerobactin	CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C([O-])=O)C([O-])=O)C([O-])=O	C22H33N4O13	(8S,16S)-3,12,21-trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylate	aerobactinate trianion	561.51640		chebi:27092		formula	C22H33N4O13
chebi:30386				tetrabromonickelate(2-)		tetrabromonickelate(2-)	LCONEIPZWRWORK-UHFFFAOYSA-J	Br4Ni	InChI=1S/4BrH.Ni/h4*1H;/q;;;;+2/p-4	tetrabromidonickelate(II)	tetrabromidonickelate(2-)	Br[Ni--](Br)(Br)Br	378.30940	[NiBr4](2-)				gmelin	130693;	;molbase	204;	;formula	Br4Ni
chebi:96545				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		509.621	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO	QVFRXOMYJDWMPT-SVMVAKDDSA-N	C23H35N5O6S	InChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)6-5-11-28-19(12-24-25-28)16-34-22(17)14-26(3)35(31,32)21-9-7-20(33-4)8-10-21/h7-10,12,17-18,22,29H,5-6,11,13-16H2,1-4H3/t17-,18+,22-/m0/s1		chebi:24995		lincs	LSM-7924;	;formula	C23H35N5O6S
chebi:70379				Nodosin		362.41680	WZYJEEIAFBHYJS-SONIPUFESA-N	C20H26O6	InChI=1S/C20H26O6/c1-9-10-6-11(21)13-19(7-10,15(9)22)17(24)26-12-4-5-18(2,3)14-16(23)25-8-20(12,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13-,14-,16-,19+,20+/m1/s1	[H][C@]12CCC(C)(C)[C@@]3([H])[C@H](O)OC[C@@]13[C@]1([H])[C@H](O)C[C@@H]3C[C@@]1(C(=O)O2)C(=O)C3=C		chebi:18946		pmid	20949916;	;formula	C20H26O6
chebi:6988				monotropein		C16H22O11	HPWWQPXTUDMRBI-NJPMDSMTSA-N	(1S,4aS,7R,7aS)-1-(beta-D-glucopyranosyloxy)-7-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid	390.33930	InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1	[H][C@]12C=C[C@](O)(CO)[C@@]1([H])[C@@H](OC=C2C(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Monotropeine		chebi:25384	chebi:22798		kegg	C09788;	;formula	C16H22O11;	;lipid_maps_instance	LMPR0102070012;	;cas	5945-50-6;	;patent	CN101817856;	;pmid	23261679	16204945;	;knapsack	C00003089;	;reaxys	60559
chebi:102499				2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		547.641	InChI=1S/C27H34FN3O6S/c28-18-4-7-21(8-5-18)38(34,35)30-19-6-9-24-22(14-19)23-15-20(36-25(17-32)27(23)37-24)16-26(33)29-10-13-31-11-2-1-3-12-31/h4-9,14,20,23,25,27,30,32H,1-3,10-13,15-17H2,(H,29,33)/t20-,23+,25-,27-/m0/s1	C27H34FN3O6S	C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	PHBUKTREHITDBU-OGMXRKNYSA-N		chebi:35358		lincs	LSM-13848;	;formula	C27H34FN3O6S
chebi:119365				LSM-30814		NAOMOBPLTHOCBW-WENCSYSZSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C29H34N2O5S/c1-21-17-31(22(2)19-32)29(33)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-36-28(21)18-30(3)37(34,35)24-12-5-4-6-13-24/h4-16,21-22,28,32H,17-20H2,1-3H3/t21-,22+,28+/m1/s1	C29H34N2O5S	522.658		chebi:35358		lincs	LSM-30814;	;formula	C29H34N2O5S
chebi:130103				1,3-benzodioxol-5-yl-[(8R,9S,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		InChI=1S/C27H30N2O5/c1-18(31)4-5-19-6-8-20(9-7-19)26-22-15-28(12-2-3-13-29(22)23(26)16-30)27(32)21-10-11-24-25(14-21)34-17-33-24/h6-11,14,18,22-23,26,30-31H,2-3,12-13,15-17H2,1H3/t18-,22-,23+,26-/m0/s1	C[C@@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O	C27H30N2O5	462.539	UELXIDKHDZHDNE-NVHPMKDHSA-N				lincs	LSM-41653;	;formula	C27H30N2O5
chebi:125217				(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)-1-triazolyl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxo-3-oxazolidinyl)phenyl]methyl]-2-spiro[indole-3,2'-oxolane]one		HMSQNPMOULJFRY-VPNVGQJSSA-N	C37H43N5O6Si	InChI=1S/C37H43N5O6Si/c1-25-34(49(3,4)30-14-12-29(46-2)13-15-30)33(16-18-40-24-27(17-20-43)38-39-40)48-37(25)31-10-5-6-11-32(31)42(35(37)44)23-26-8-7-9-28(22-26)41-19-21-47-36(41)45/h5-15,22,24-25,33-34,43H,16-21,23H2,1-4H3/t25-,33+,34-,37+/m0/s1	C[C@H]1[C@@H]([C@H](O[C@@]12C3=CC=CC=C3N(C2=O)CC4=CC(=CC=C4)N5CCOC5=O)CCN6C=C(N=N6)CCO)[Si](C)(C)C7=CC=C(C=C7)OC	681.854				lincs	LSM-36685;	;formula	C37H43N5O6Si
chebi:67991				(20S)-ginsenoside Rg3		ginsenoside Rg3	(20S)-ginsenoside Rg3	RWXIFXNRCLMQCD-JBVRGBGGSA-N	20S-propanaxadiol	[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@@](C)(O)CCC=C(C)C	dammar-24-ene-12beta,20-diol, 3-beta-((2-O-beta-D-glucopyranosyl-beta-D-glucopyransoyl)oxy)-	C42H72O13	785.01330	(3beta,12beta)-12,20-dihydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1	(20S)-propanaxadiol				pmid	21417387	23074894	23766864	23717166	23054007	22406998	23790926	22975507	21987607	18256474	22427454	22366885	23750847	22922739	22310172	23053497	23649337	23628402	23783960	22454193	22253055;	;hmdb	HMDB39546;	;formula	C42H72O13;	;cas	14197-60-5;	;reaxys	5720812;	;metacyc	CPD-12102
chebi:109563				1-(4-methoxyphenyl)-4-[(4-methylphenyl)thio]-6-oxo-3-pyridazinecarboxylic acid methyl ester		DGMPKQJUJSNOBV-UHFFFAOYSA-N	InChI=1S/C20H18N2O4S/c1-13-4-10-16(11-5-13)27-17-12-18(23)22(21-19(17)20(24)26-3)14-6-8-15(25-2)9-7-14/h4-12H,1-3H3	C20H18N2O4S	CC1=CC=C(C=C1)SC2=CC(=O)N(N=C2C(=O)OC)C3=CC=C(C=C3)OC	382.435		chebi:35683		lincs	LSM-20991;	;formula	C20H18N2O4S
chebi:110532				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C	InChI=1S/C23H34N4O5S2/c1-6-34(29,30)25-18-7-8-20-19(11-18)23(28)26(4)13-21(31-5)16(2)12-27(17(3)15-32-20)14-22-24-9-10-33-22/h7-11,16-17,21,25H,6,12-15H2,1-5H3/t16-,17-,21+/m0/s1	510.673	C23H34N4O5S2	NVAZGCBIIWIDIP-XGHQBKJUSA-N		chebi:24995		lincs	LSM-21979;	;formula	C23H34N4O5S2
chebi:65869				eucalyptal A		(1R,4aS,6aR,7S,12aS,12bS)-4a,8,10-trihydroxy-6a-methyl-4-methylidene-7-(2-methylpropyl)-1-(prop-1-en-2-yl)-2,3,4,4a,5,6,6a,7,12a,12b-decahydro-1H-benzo[c]xanthene-9,11-dicarbaldehyde	468.58180	C28H36O6	InChI=1S/C28H36O6/c1-14(2)11-20-21-24(32)18(12-29)23(31)19(13-30)25(21)34-26-22-17(15(3)4)8-7-16(5)28(22,33)10-9-27(20,26)6/h12-14,17,20,22,26,31-33H,3,5,7-11H2,1-2,4,6H3/t17-,20+,22-,26-,27+,28+/m0/s1	[H][C@@]12[C@@H](CCC(=C)[C@]1(O)CC[C@]1(C)[C@H](CC(C)C)c3c(O)c(C=O)c(O)c(C=O)c3O[C@@H]21)C(C)=C	HJUVXYVQIXPSJI-ICRWQPCKSA-N		chebi:37407	chebi:22698	chebi:26878		pmid	18020353;	;formula	C28H36O6;	;reaxys	15778336
chebi:97286				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridin-2-ylacetyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H34N4O5/c1-17-14-30(25(32)13-20-8-6-7-11-27-20)18(2)16-35-23-12-21(28-19(3)31)9-10-22(23)26(33)29(4)15-24(17)34-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,28,31)/t17-,18+,24+/m0/s1	CZFNYPFIGBHAGJ-HOOSLVGPSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3	482.573	C26H34N4O5		chebi:24995		lincs	LSM-8665;	;formula	C26H34N4O5
chebi:103656				1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		C33H49N5O6	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3	InChI=1S/C33H49N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,39H,10-12,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24-,25+,30-/m0/s1	611.773	GBDHSNMZLIRBLK-INVAMZEASA-N		chebi:24995		lincs	LSM-15000;	;formula	C33H49N5O6
chebi:43871				5-(1,4-diazepane-1-sulfonyl)isoquinoline		5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE	NGOGFTYYXHNFQH-UHFFFAOYSA-N	291.36980	5-(1,4-diazepan-1-ylsulfonyl)isoquinoline	C14H17N3O2S	InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2	C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3		chebi:46946		pdbechem	M77;	;lincs	LSM-3715;	;formula	C14H17N3O2S
chebi:91712				N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide		CN1C(=O)COC2=C1C=C(C=C2C(=O)NC3CN4CCC3CC4)Cl	C17H20ClN3O3	InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23)	WUKZPHOXUVCQOR-UHFFFAOYSA-N	349.813				lincs	LSM-1565;	;formula	C17H20ClN3O3
chebi:75971				1-(D-galactosyl)-N-(2R)-2-hydroxytetracosenoylsphingosine		1-(D-galactosyl)-N-(2R)-2-hydroxy-tetracosaenoylsphingosine	2-hydroxytetracosenoylgalactosylceramide	2-OH-24:1-GalC	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)[*]	824.6615141	C48H90NO9		chebi:18390		formula	C48H90NO9
chebi:26397				purine ribonucleoside monophosphate		purine ribonucleoside monophosphates		chebi:26558	chebi:26392		formula	
chebi:90142				O,2,3-trimethyltyrosine		XOXKSLGPWZNSBO-UHFFFAOYSA-N	O(C1=C(C(=C(CC(N)C(O)=O)C=C1)C)C)C	C12H17NO3	O,2,3-trimethyltyrosine	InChI=1S/C12H17NO3/c1-7-8(2)11(16-3)5-4-9(7)6-10(13)12(14)15/h4-5,10H,6,13H2,1-3H3,(H,14,15)	223.269	2-amino-3-(4-methoxy-2,3-dimethylphenyl)propanoic acid		chebi:83925	chebi:25235		formula	C12H17NO3
chebi:112673				4-amino-3-[(cyclohexylamino)-oxomethyl]-5-isothiazolecarboxylic acid ethyl ester		C13H19N3O3S	InChI=1S/C13H19N3O3S/c1-2-19-13(18)11-9(14)10(16-20-11)12(17)15-8-6-4-3-5-7-8/h8H,2-7,14H2,1H3,(H,15,17)	FBUJSKXPEAGQDF-UHFFFAOYSA-N	CCOC(=O)C1=C(C(=NS1)C(=O)NC2CCCCC2)N	297.375				lincs	LSM-24083;	;formula	C13H19N3O3S
chebi:91888				5-isoquinolinesulfonic acid [4-[2-[5-isoquinolinylsulfonyl(methyl)amino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl] ester		C38H35N5O6S2	RJVLFQBBRSMWHX-UHFFFAOYSA-N	721.848	InChI=1S/C38H35N5O6S2/c1-41(50(45,46)36-11-5-7-29-26-39-19-17-33(29)36)35(38(44)43-23-21-42(22-24-43)31-9-3-2-4-10-31)25-28-13-15-32(16-14-28)49-51(47,48)37-12-6-8-30-27-40-20-18-34(30)37/h2-20,26-27,35H,21-25H2,1H3	CN(C(CC1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C(=O)N4CCN(CC4)C5=CC=CC=C5)S(=O)(=O)C6=CC=CC7=C6C=CN=C7				lincs	LSM-1824;	;formula	C38H35N5O6S2
chebi:2719				Ile(5)-angiotensin II		1046.17916	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O	5-L-isoleucineangiotensin II	5-isoleucine-angiotensin II	CZGUSIXMZVURDU-JZXHSEFVSA-N	angiotensin II (mouse)	N-(1-(N-(N-(N-(N-(N(2)-L-alpha-aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-L-phenylalanine	Angiotensin	C50H71N13O12	Angiotonin	Angiotensin II	human angiotensin II	isoleucine(5)-angiotensin II	InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1	L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-prolyl-L-phenylalanine	angiotensin II	angiotensin II (human)	Asp-Arg-Val-Tyr-Ile-His-Pro-Phe	Hypertensin		chebi:48432		cas	4474-91-3	11128-99-7;	;kegg	C02135;	;formula	C50H71N13O12;	;beilstein	4289487;	;pdb	1N9V;	;reaxys	4289487;	;pmid	16672146
chebi:124277				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		453.554	GZDKJNQYYSUZFY-SUNYJGFJSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	C21H31N3O6S	InChI=1S/C21H31N3O6S/c1-13-10-24(14(2)12-25)21(27)16-6-5-7-17(22-20(26)15-8-9-15)19(16)30-18(13)11-23(3)31(4,28)29/h5-7,13-15,18,25H,8-12H2,1-4H3,(H,22,26)/t13-,14-,18+/m0/s1				lincs	LSM-35719;	;formula	C21H31N3O6S
chebi:71169				succinyladenosine		(2S)-2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-9H-purin-6-yl}amino)butanedioic acid	N-(9-beta-D-ribofuranosyl-9H-purin-6-yl)-L-aspartic acid	Succinoadenosine	InChI=1S/C14H17N5O8/c20-2-6-9(23)10(24)13(27-6)19-4-17-8-11(15-3-16-12(8)19)18-5(14(25)26)1-7(21)22/h3-6,9-10,13,20,23-24H,1-2H2,(H,21,22)(H,25,26)(H,15,16,18)/t5-,6+,9+,10+,13+/m0/s1	6-(1,2-Dicarboxyethylamino)-9-beta-D-ribofuranosylpurine	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H](CC(O)=O)C(O)=O)ncnc12	N-9-Ribofuranosyl-9H-purin-6-yl-Aspartic acid	(S)-N-(1,2-dicarboxyethyl)-Adenosine	VKGZCEJTCKHMRL-VWJPMABRSA-N	383.31350	C14H17N5O8		chebi:36164	chebi:22260		cas	4542-23-8;	;hmdb	HMDB00912;	;pmid	22770225;	;formula	C14H17N5O8;	;reaxys	100051
chebi:120394				[3-[4-morpholinyl(sulfanylidene)methyl]-1-indolyl]-thiophen-2-ylmethanone		C18H16N2O2S2	C1COCCN1C(=S)C2=CN(C3=CC=CC=C32)C(=O)C4=CC=CS4	356.465	HPWUCFWGBAPCKY-UHFFFAOYSA-N	InChI=1S/C18H16N2O2S2/c21-17(16-6-3-11-24-16)20-12-14(13-4-1-2-5-15(13)20)18(23)19-7-9-22-10-8-19/h1-6,11-12H,7-10H2		chebi:46867		lincs	LSM-31837;	;formula	C18H16N2O2S2
chebi:66939				(2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid		WCJYZUFKKTYNLB-ARITWGJRSA-N	(2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid	C9H8O6	OC(=O)\\C=C\\C(=O)\\C=C\\C=C(/O)C(O)=O	212.15620	InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/b2-1+,5-4+,7-3-		chebi:31082		kegg	C12624;	;formula	C9H8O6
chebi:100629				2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		540.605	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	SUQCIPRCFCPKOO-LYQXATBPSA-N	C28H29FN2O6S	InChI=1S/C28H29FN2O6S/c1-17(18-5-3-2-4-6-18)30-27(33)15-21-14-24-23-13-20(9-12-25(23)37-28(24)26(16-32)36-21)31-38(34,35)22-10-7-19(29)8-11-22/h2-13,17,21,24,26,28,31-32H,14-16H2,1H3,(H,30,33)/t17-,21+,24-,26+,28+/m0/s1		chebi:35358		lincs	LSM-12003;	;formula	C28H29FN2O6S
chebi:78292				sodium feredetate		MKWYFZFMAMBPQK-UHFFFAOYSA-J	sodium ironedetate	sodium ferric ethylenediaminetetraacetate	iron(3+) sodium 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate	natrii feredetas	edathamil monosodium ferric salt	[Na+].[O-]C(=O)C[N+]12CC[N+]34CC(=O)O[Fe--]13(OC(=O)C2)OC(=O)C4	ferric sodium edetate	C10H12FeN2NaO8	monosodium ferric EDTA	Ferrostrane	feredetate de sodium	ferric sodium ethylenediaminetetraacetate	367.04600	ferric sodium EDTA	iron sodium ethylenediaminetetraacetate (1:1:1)	NaFeEDTA	sodium ferric EDTA	sodium ((ethylenedinitrilo)tetraacetato)ferrate(1-)	Sytron	sodium iron(III) ethylenediaminetetraacetate	sodium ((ethylenedinitrilo)tetraacetatato)ferrate(III)	Calmosine	Ferrostrene	sodium (N,N,N',N'-ethylenediaminetetraacetato)ferrate(1-)	feredato de sodio	sodium {2,2',2'',2'''-[ethane-1,2-diyldi(nitrilo-kappaN)]tetraacetato-kappaO(4-)}ferrate(1-)	sodium feredetate	InChI=1S/C10H16N2O8.Fe.Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;+3;+1/p-4	sodium iron EDTA				cas	15708-41-5;	;kegg	D07145;	;pmid	24521261	17915799;	;formula	C10H12FeN2NaO8
chebi:126546				[(2R,3S,4S)-4-(ethylaminomethyl)-3-[4-(4-fluorophenyl)phenyl]-1-methylsulfonyl-2-azetidinyl]methanol		CCNC[C@@H]1[C@@H]([C@@H](N1S(=O)(=O)C)CO)C2=CC=C(C=C2)C3=CC=C(C=C3)F	InChI=1S/C20H25FN2O3S/c1-3-22-12-18-20(19(13-24)23(18)27(2,25)26)16-6-4-14(5-7-16)15-8-10-17(21)11-9-15/h4-11,18-20,22,24H,3,12-13H2,1-2H3/t18-,19+,20+/m1/s1	392.489	IVSMRWMRBRIPIG-AABGKKOBSA-N	C20H25FN2O3S				lincs	LSM-38110;	;formula	C20H25FN2O3S
chebi:18413		chebi:971	chebi:11474		2-formamido-N(1)-(5-phospho-D-ribosyl)acetamidine		PMCOGCVKOAOZQM-ZRTZXPPTSA-N	N-[2-(formamido)ethanimidoyl]-5-O-phosphono-D-ribofuranosylamine	InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8?/m1/s1	313.20182	1-deoxy-1-[2-(formamido)acetimidamido]-D-ribofuranose 5-(dihydrogen phosphate)	C8H16N3O8P	5'-Phosphoribosylformylglycinamidine	5'-Phosphoribosyl-N-formylglycinamidine	O[C@H]1[C@@H](O)C(NC(=N)CNC=O)O[C@@H]1COP(O)(O)=O	2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine	2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine	1-(5'-Phosphoribosyl)-N-formylglycinamidine				kegg	C04640;	;formula	C8H16N3O8P
chebi:66821				onosmin A		241.28510	2-[(4-methylbenzyl)amino]benzoic acid	Cc1ccc(CNc2ccccc2C(O)=O)cc1	2-[(4-methylphenyl)methylamino]benzoic acid	C15H15NO2	LLPMVUVDNDHOFH-UHFFFAOYSA-N	InChI=1S/C15H15NO2/c1-11-6-8-12(9-7-11)10-16-14-5-3-2-4-13(14)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)		chebi:22495		pmid	16079517;	;formula	C15H15NO2;	;reaxys	2850992
chebi:78354		chebi:34765		fluorometholone acetate		6alpha-Methyl-9alpha-fluoro-17-acetoxy-21-deoxyprednisolone	9-Fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 17-acetate	Flarex	(6alpha,11beta)-9-fluoro-11-hydroxy-6-methyl-3,20-dioxopregna-1,4-dien-17-yl acetate	Fluorometholone 17-acetate	9-fluoro-11beta-hydroxy-6alpha-methyl-3,20-dioxopregna-1,4-dien-17-yl acetate	InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1	YRFXGQHBPBMFHW-SBTZIJSASA-N	C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12	418.49830	C24H31FO5		chebi:77166	chebi:36885	chebi:47622		wikipedia	Fluorometholone;	;kegg	C14629	D04221;	;formula	C24H31FO5;	;patent	US5149693	WO0025727	WO9001933;	;cas	3801-06-7;	;drugbank	DB00324;	;pmid	7073584	17435423	20447966	12678152	6398026	6375979	17186258	18631332	11167281;	;reaxys	13572136
chebi:130620				(1S)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-[oxo(3-pyridinyl)methyl]-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		529.563	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)C5=CN=CC=C5)C(=O)NC6=CC=C(C=C6)F)CO	MITHLIFONVYSRL-XMMPIXPASA-N	C29H28FN5O4	InChI=1S/C29H28FN5O4/c1-33-23-12-21(39-2)9-10-22(23)25-26(33)24(14-36)35(28(38)32-20-7-5-19(30)6-8-20)17-29(25)15-34(16-29)27(37)18-4-3-11-31-13-18/h3-13,24,36H,14-17H2,1-2H3,(H,32,38)/t24-/m1/s1				lincs	LSM-42169;	;formula	C29H28FN5O4
chebi:128825				N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-thiophenesulfonamide		C26H30ClN3O7S3	MPYNNCOHONUWDW-PNCHPQGNSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=CS3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO	628.184	InChI=1S/C26H30ClN3O7S3/c1-17-14-30(18(2)16-31)26(32)21-6-4-7-22(28-39(33,34)24-8-5-13-38-24)25(21)37-23(17)15-29(3)40(35,36)20-11-9-19(27)10-12-20/h4-13,17-18,23,28,31H,14-16H2,1-3H3/t17-,18-,23+/m1/s1		chebi:35358		lincs	LSM-40377;	;formula	C26H30ClN3O7S3
chebi:98579				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide		C25H39N3O5	COC1=CC=C(C=C1)CN2C[C@@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)NCCN4CCCC4)O	461.595	JSQZMBUYZHIIMM-TWDDROGUSA-N	InChI=1S/C25H39N3O5/c1-31-21-6-4-19(5-7-21)15-28-16-20(29)17-32-18-24-23(28)9-8-22(33-24)14-25(30)26-10-13-27-11-2-3-12-27/h4-7,20,22-24,29H,2-3,8-18H2,1H3,(H,26,30)/t20-,22-,23-,24+/m0/s1				lincs	LSM-9958;	;formula	C25H39N3O5
chebi:36779				sapphyrin		sapphyrin	375.42548	c1cc2cc3ccc([nH]3)c3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3	C24H17N5	InChI=1S/C24H17N5/c1-2-16-12-18-4-6-20(27-18)14-22-8-10-24(29-22)23-9-7-21(28-23)13-19-5-3-17(26-19)11-15(1)25-16/h1-14,25,28-29H/b15-11-,16-12-,17-11-,18-12-,19-13-,20-14-,21-13-,22-14-,24-23-	(6Z,11Z,15Z,20Z)-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene	COFLCBMDHTVQRA-DABHNVCVSA-N				beilstein	7662683;	;pmid	22070570;	;formula	C24H17N5;	;reaxys	7662683
chebi:123786				3-(1,3-benzodioxol-5-yl)-1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		SIEZSLVXLUPDNY-GDCCIXDYSA-N	C32H46N4O7	598.731	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4	InChI=1S/C32H46N4O7/c1-21-17-36(22(2)19-37)31(38)26-16-25(34(4)5)11-13-27(26)43-23(3)9-7-8-14-40-30(21)18-35(6)32(39)33-24-10-12-28-29(15-24)42-20-41-28/h10-13,15-16,21-23,30,37H,7-9,14,17-20H2,1-6H3,(H,33,39)/t21-,22-,23-,30+/m0/s1		chebi:24995		lincs	LSM-35228;	;formula	C32H46N4O7
chebi:90015				3-Methylene-1,5,5-trimethylcyclohexene		1,5,5-trimethyl-3-methylidenecyclohex-1-ene	C=C1C=C(C)CC(C)(C)C1	ZKXYHQFGFMZPPJ-UHFFFAOYSA-N	InChI=1S/C10H16/c1-8-5-9(2)7-10(3,4)6-8/h5H,1,6-7H2,2-4H3	136.234	C10H16				hmdb	HMDB61792;	;pmid	24421258;	;formula	C10H16
chebi:82775				5'-deoxyinosine		InChI=1S/C10H12N4O4/c1-4-6(15)7(16)10(18-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H3,(H,11,12,17)/t4-,6-,7-,10-/m1/s1	C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12	IPJDTNIZLKTLEU-KQYNXXCUSA-N	252.22670	C10H12N4O4	5'-deoxyinosine		chebi:24844	chebi:36988		pmid	24375099	5315103	6602613;	;reaxys	9638130;	;formula	C10H12N4O4;	;metacyc	CPD-16806
chebi:39076				3-(N-morpholiniumyl)propanesulfonate		3-morpholin-4-ium-4-ylpropane-1-sulfonate	DVLFYONBTKHTER-UHFFFAOYSA-N	InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)	209.26434	C7H15NO4S	[H][N+]1(CCCS([O-])(=O)=O)CCOCC1				formula	C7H15NO4S
chebi:95556				1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea		C28H37N7O5	WYPGSQIBOYUSAK-BKSPAHHJSA-N	551.638	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)N=N2)[C@H](C)CO	InChI=1S/C28H37N7O5/c1-20-15-35(21(2)18-36)27(37)11-7-13-34-16-23(31-32-34)19-39-25(20)17-33(3)28(38)30-22-8-6-9-24(14-22)40-26-10-4-5-12-29-26/h4-6,8-10,12,14,16,20-21,25,36H,7,11,13,15,17-19H2,1-3H3,(H,30,38)/t20-,21+,25-/m0/s1		chebi:24995		lincs	LSM-6935;	;formula	C28H37N7O5
chebi:115797				N-[(4S,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	448.557	InChI=1S/C23H36N4O5/c1-15-11-27(22(29)13-25(4)5)16(2)14-32-20-9-8-18(24-17(3)28)10-19(20)23(30)26(6)12-21(15)31-7/h8-10,15-16,21H,11-14H2,1-7H3,(H,24,28)/t15-,16+,21-/m1/s1	C23H36N4O5	XCHGKOIROWQQCM-VWKPWSFCSA-N		chebi:24995		lincs	LSM-27254;	;formula	C23H36N4O5
chebi:112292				N-(6-chloro-1,3-benzothiazol-2-yl)-2-diphenylphosphorylacetamide		C1=CC=C(C=C1)P(=O)(CC(=O)NC2=NC3=C(S2)C=C(C=C3)Cl)C4=CC=CC=C4	426.858	DHFRQLMZNKEENT-UHFFFAOYSA-N	C21H16ClN2O2PS	InChI=1S/C21H16ClN2O2PS/c22-15-11-12-18-19(13-15)28-21(23-18)24-20(25)14-27(26,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13H,14H2,(H,23,24,25)				lincs	LSM-23704;	;formula	C21H16ClN2O2PS
chebi:848				2'-phospho-5'-adenylyl sulfate		507.26400	C10H15N5O13P2S	SGNZKKOMSOPYFR-KQYNXXCUSA-N	2'-phosphoadenylyl sulfate	5'-O-[hydroxy(sulfooxy)phosphoryl]adenosine 2'-(dihydrogen phosphate)	2'-Phosphoadenylylsulfate	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]1OP(O)(O)=O	InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1	2'-O-phosphono-5'-adenylyl sulfate		chebi:22251		kegg	C03568;	;reaxys	15146055;	;formula	C10H15N5O13P2S
chebi:118083				2-[(2R,5R,6R)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(2-pyridinylmethyl)acetamide		C1C[C@H]([C@@H](O[C@H]1CC(=O)NCC2=CC=CC=N2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	434.437	InChI=1S/C21H24F2N4O4/c22-13-4-6-16(23)18(9-13)27-21(30)26-17-7-5-15(31-19(17)12-28)10-20(29)25-11-14-3-1-2-8-24-14/h1-4,6,8-9,15,17,19,28H,5,7,10-12H2,(H,25,29)(H2,26,27,30)/t15-,17-,19+/m1/s1	C21H24F2N4O4	UBYVOLAQIVZNTP-SUMDDJOVSA-N				lincs	LSM-29532;	;formula	C21H24F2N4O4
chebi:105423				4-(2-pyridinylthio)benzofuro[3,2-d]pyrimidine		279.318	C1=CC=C2C(=C1)C3=C(O2)C(=NC=N3)SC4=CC=CC=N4	InChI=1S/C15H9N3OS/c1-2-6-11-10(5-1)13-14(19-11)15(18-9-17-13)20-12-7-3-4-8-16-12/h1-9H	DPEHOXYNMRXRAB-UHFFFAOYSA-N	C15H9N3OS		chebi:35683		lincs	LSM-16786;	;formula	C15H9N3OS
chebi:18226		chebi:12408	chebi:18676	chebi:334		(R)-6-hydroxynicotine		d-6-hydroxynicotine	178.23100	5-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-ol	C10H14N2O	InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m1/s1	CN1CCC[C@@H]1c1ccc(O)nc1	(R)-5-(1-methyl-pyrrolidin-2-yl)-pyridin-2-ol	(R)-5-(1-methyl-pyrrolidin-2-yl)-1H-pyridin-2-one	(R)-6-Hydroxynicotine	ATRCOGLZUCICIV-SECBINFHSA-N		chebi:24729		um-bbd_compid	c0470;	;kegg	C03043;	;formula	C10H14N2O
chebi:53399				poly(4-chloromethlystyrene)		poly(p-chloromethylstyrene)	poly{1-[4-(chloromethyl)phenyl]ethylene}	poly(4-chloromethyl styrene)	(C9H9Cl)n	poly(p-chloromethyl styrene)	poly[1-(chloromethyl)-4-vinylbenzene]				formula	(C9H9Cl)n
chebi:90146				4-nitrophenyl beta-D-glucuronide		C12H13NO9	4-Nitrophenylglucuronide	[C@H]1(C(O)=O)O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)OC=2C=CC(=CC2)[N+]([O-])=O	InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1	4-nitrophenyl beta-D-glucopyranosiduronic acid	QSUILVWOWLUOEU-GOVZDWNOSA-N	4-Nitrophenyl beta-D-glucopyranosiduronic acid	p-nitrophenyl beta-D-glucuronide	315.233	p-Nitrophenyl beta-D-glucopyranosiduronic acid		chebi:15341		cas	10344-94-2;	;reaxys	1438580;	;formula	C12H13NO9
chebi:120803				N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-piperidinecarboxamide		422.481	DJVSQJIKQVFYCP-UHFFFAOYSA-N	InChI=1S/C22H26N6O3/c1-3-17-14(2)26-22-24-12-25-28(22)21(17)27-8-4-5-16(11-27)20(29)23-10-15-6-7-18-19(9-15)31-13-30-18/h6-7,9,12,16H,3-5,8,10-11,13H2,1-2H3,(H,23,29)	CCC1=C(N2C(=NC=N2)N=C1C)N3CCCC(C3)C(=O)NCC4=CC5=C(C=C4)OCO5	C22H26N6O3				lincs	LSM-32246;	;formula	C22H26N6O3
chebi:34608				captan		Captanex	1,2,3,6-tetrahydro-N-(trichloromethylthio)phthalimide	SR 406	Kaptan	ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O	2-[(trichloromethyl)sulfanyl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione	captane	300.58900	Malipur	C9H8Cl3NO2S	Captadin	Vondcaptan	Bangton	N-(trichloromethylmercapto)-Delta(4)-tetrahydrophthalimide	N-trichloromethylthiocyclohex-4-ene-1,2-dicarboximide	Zenecal	Amercide	N-[(trichloromethyl)thio]tetrahydrophthalimide	Osocide	Captab	Captex	Venturin	Captaf	Orthocide	N-trichloromethylmercapto-4-cyclohexene-1,2-dicarboximide	LDVVMCZRFWMZSG-UHFFFAOYSA-N	SR406	InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2	N-trichloromethylthio-3a,4,7,7a-tetrahydrophthalimide	Merpan	Vanicide	Neracid	Hexacap	ENT 26,538	3a,4,7,7a-Tetrahydro-2-((trichloromethyl)thio)-1H-isoindole-1,3(2H)-dione	3a,4,7,7a-tetrahydro-N-(trichloromethanesulphenyl)phthalimide		chebi:87198		wikipedia	Captan;	;pesticides	captan;	;kegg	C14438;	;formula	C9H8Cl3NO2S;	;cas	133-06-2;	;patent	US2553771	US2653155	US2713058;	;pmid	20433167	23692481	20569196	21381058	6578186	23742211	21121628	9530801	21381057
chebi:80583				2-Hydroxyfelbamate		InChI=1S/C11H14N2O5/c12-9(14)17-6-11(16,7-18-10(13)15)8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H2,12,14)(H2,13,15)	VTXNIAJKDLEHGX-UHFFFAOYSA-N	C11H14N2O5	254.23930	NC(=O)OCC(O)(COC(N)=O)c1ccccc1		chebi:23003	chebi:22743	chebi:26878		kegg	C16582;	;formula	C11H14N2O5
chebi:122657				1-(3-methoxyphenyl)-3-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		XDWPDFGHDYXRAH-HOOSLVGPSA-N	484.589	C26H36N4O5	InChI=1S/C26H36N4O5/c1-17-14-29(3)18(2)16-35-23-11-10-20(13-22(23)25(31)30(4)15-24(17)34-6)28-26(32)27-19-8-7-9-21(12-19)33-5/h7-13,17-18,24H,14-16H2,1-6H3,(H2,27,28,32)/t17-,18+,24+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-34100;	;formula	C26H36N4O5
chebi:119772				4-(1H-indol-3-yl)butanoic acid [2-(3-methoxyanilino)-2-oxoethyl] ester		InChI=1S/C21H22N2O4/c1-26-17-8-5-7-16(12-17)23-20(24)14-27-21(25)11-4-6-15-13-22-19-10-3-2-9-18(15)19/h2-3,5,7-10,12-13,22H,4,6,11,14H2,1H3,(H,23,24)	PZIRXMUAWSDESS-UHFFFAOYSA-N	366.411	COC1=CC=CC(=C1)NC(=O)COC(=O)CCCC2=CNC3=CC=CC=C32	C21H22N2O4				lincs	LSM-31216;	;formula	C21H22N2O4
chebi:64747				phytochelatin 4		InChI=1S/C34H53N9O18S4/c35-14(31(54)55)1-5-22(44)38-19(11-63)28(51)41-16(33(58)59)3-7-24(46)40-21(13-65)30(53)43-17(34(60)61)4-8-25(47)39-20(12-64)29(52)42-15(32(56)57)2-6-23(45)37-18(10-62)27(50)36-9-26(48)49/h14-21,62-65H,1-13,35H2,(H,36,50)(H,37,45)(H,38,44)(H,39,47)(H,40,46)(H,41,51)(H,42,52)(H,43,53)(H,48,49)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t14-,15-,16-,17-,18-,19-,20-,21-/m0/s1	H-gamma-L-Glu-L-Cys-gamma-L-Glu-L-Cys-gamma-L-Glu-L-Cys-gamma-L-Glu-L-Cys-Gly-OH	gammaGlu-Cys-gammaGlu-Cys-gammaGlu-Cys-gammaGlu-Cys-Gly	RXJVIYXWFHKGJE-QKSWPAOXSA-N	PC4	H-(gamma-Glu-Cys)4-Gly-OH	L-gamma-glutamyl-L-cysteinyl-L-gamma-glutamyl-L-cysteinyl-L-gamma-glutamyl-L-cysteinyl-L-gamma-glutamyl-L-cysteinylglycine	1004.09400	C34H53N9O18S4	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O	(gamma-Glu-Cys)4-Gly		chebi:25676	chebi:60836		pmid	18182433;	;formula	C34H53N9O18S4;	;reaxys	4289225
chebi:106583				N-[(5S,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		VAJTWMVZCANAHM-PMAPCBKXSA-N	445.596	InChI=1S/C25H39N3O4/c1-17-14-27(3)18(2)16-32-22-13-20(26-24(29)19-9-7-6-8-10-19)11-12-21(22)25(30)28(4)15-23(17)31-5/h11-13,17-19,23H,6-10,14-16H2,1-5H3,(H,26,29)/t17-,18-,23-/m1/s1	C25H39N3O4	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-17941;	;formula	C25H39N3O4
chebi:106862				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		576.750	GAZXHMFIMHCKKU-IZXSZHORSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	InChI=1S/C29H44N4O6S/c1-21-17-33(22(2)20-34)29(35)26-16-25(31-40(5,36)37)9-10-27(26)39-23(3)8-6-7-15-38-28(21)19-32(4)18-24-11-13-30-14-12-24/h9-14,16,21-23,28,31,34H,6-8,15,17-20H2,1-5H3/t21-,22-,23-,28+/m1/s1	C29H44N4O6S		chebi:24995		lincs	LSM-18217;	;formula	C29H44N4O6S
chebi:30749		chebi:1809	chebi:20343		4-chlorophenylacetic acid		4-chlorobenzeneacetic acid	CDPKJZJVTHSESZ-UHFFFAOYSA-N	C8H7ClO2	OC(=O)Cc1ccc(Cl)cc1	(4-chlorophenyl)acetic acid	(p-chlorophenyl)acetic acid	InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)	p-chlorophenylacetic acid	4-Chlorophenylacetic acid	170.59300		chebi:25384		beilstein	1072816;	;kegg	C03077;	;gmelin	602466;	;formula	C8H7ClO2;	;cas	1878-66-6;	;patent	US4305955	US4374148;	;reaxys	1072816;	;pmid	3994362	7076135	7217006	637537	6240395;	;metacyc	CPD-1786
chebi:74027				3-dimethylsulfoniopropionaldehyde		119.20500	dimethyl(3-oxopropyl)sulfonium	InChI=1S/C5H11OS/c1-7(2)5-3-4-6/h4H,3,5H2,1-2H3/q+1	C5H11OS	OISJAAYQHIBAQP-UHFFFAOYSA-N	C[S+](C)CCC=O				pmid	9576797	23408433	12223684;	;formula	C5H11OS;	;metacyc	CPD-10472
chebi:129531				[(1R)-1'-(cyclohexylmethyl)-7-methoxy-2-[(1-methyl-4-imidazolyl)sulfonyl]-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		NTMCUFBWTOSBGT-DEOSSOPVSA-N	541.708	CN1C=C(N=C1)S(=O)(=O)N2CC3(CCN(CC3)CC4CCCCC4)C5=C([C@@H]2CO)NC6=C5C=CC(=C6)OC	C28H39N5O4S	InChI=1S/C28H39N5O4S/c1-31-16-25(29-19-31)38(35,36)33-18-28(10-12-32(13-11-28)15-20-6-4-3-5-7-20)26-22-9-8-21(37-2)14-23(22)30-27(26)24(33)17-34/h8-9,14,16,19-20,24,30,34H,3-7,10-13,15,17-18H2,1-2H3/t24-/m0/s1				lincs	LSM-41082;	;formula	C28H39N5O4S
chebi:15497		chebi:14320	chebi:5430	chebi:11969	chebi:24310		trans-4-carboxybut-2-enoyl-CoA		879.61886	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-4-carboxybut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	4-Carboxybut-2-enoyl-CoA	URTLOTISFJPPOU-DEGQQWIJSA-N	InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b5-3+/t14-,19-,20-,21+,25-/m1/s1	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CC(O)=O	C26H40N7O19P3S	Glutaconyl-1-CoA		chebi:24311		um-bbd_compid	c0227;	;kegg	C02411;	;formula	C26H40N7O19P3S
chebi:100765				N-[(5R,6R,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4F	InChI=1S/C32H36FN3O5/c1-21-18-36(32(39)25-12-8-9-13-27(25)33)22(2)20-41-28-17-24(34-30(37)16-23-10-6-5-7-11-23)14-15-26(28)31(38)35(3)19-29(21)40-4/h5-15,17,21-22,29H,16,18-20H2,1-4H3,(H,34,37)/t21-,22-,29+/m1/s1	C32H36FN3O5	561.645	QUELGMPZNWRZSJ-QLVXXPONSA-N		chebi:24995		lincs	LSM-12139;	;formula	C32H36FN3O5
chebi:122676				(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-14-[[4-oxanyl(oxo)methyl]amino]-2-oxo-N-[4-(trifluoromethyl)phenyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		620.661	C31H39F3N4O6	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC=C(C=C4)C(F)(F)F	QCSCHIURPKLNDX-SEXOINJZSA-N	InChI=1S/C31H39F3N4O6/c1-19-16-38(30(41)36-23-7-5-22(6-8-23)31(32,33)34)20(2)18-44-26-15-24(35-28(39)21-11-13-43-14-12-21)9-10-25(26)29(40)37(3)17-27(19)42-4/h5-10,15,19-21,27H,11-14,16-18H2,1-4H3,(H,35,39)(H,36,41)/t19-,20-,27-/m1/s1		chebi:24995		lincs	LSM-34119;	;formula	C31H39F3N4O6
chebi:50028				(-)-sabinene		136.23404	(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane	(1S,5S)-1-isopropyl-4-methylenebicyclo[3.1.0]hexane	[H][C@@]12C[C@@]1(CCC2=C)C(C)C	NDVASEGYNIMXJL-UWVGGRQHSA-N	InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1	(1S,5S)-sabinene	C10H16	(1S,5S)-thuj-4(10)-ene		chebi:50027		beilstein	2498108;	;formula	C10H16
chebi:128266				N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-phenylphenyl)-2-azetidinyl]methyl]-2-methoxy-N-methylacetamide		396.480	CC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=C(C=C2)C3=CC=CC=C3)CN(C)C(=O)COC	CBLKVIXJSSEHMU-FUDKSRODSA-N	InChI=1S/C23H28N2O4/c1-16(27)25-20(13-24(2)22(28)15-29-3)23(21(25)14-26)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,20-21,23,26H,13-15H2,1-3H3/t20-,21-,23-/m0/s1	C23H28N2O4				lincs	LSM-39821;	;formula	C23H28N2O4
chebi:114137				(2S)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C27H33FN2O4S	InChI=1S/C27H33FN2O4S/c1-19-15-30(20(2)18-31)35(32,33)27-12-11-22(8-7-21-5-4-6-24(28)13-21)14-25(27)34-26(19)17-29(3)16-23-9-10-23/h4-6,11-14,19-20,23,26,31H,9-10,15-18H2,1-3H3/t19-,20-,26-/m0/s1	500.627	RFKINOJAXDJBJC-DYLHXGEVSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC(=CC=C3)F)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO				lincs	LSM-25568;	;formula	C27H33FN2O4S
chebi:119727				N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		C25H36N4O6	ZBLNAKCVTQSUGS-KNKQGSTJSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)CN3CCOCC3)[C@H](C)CO	488.578	InChI=1S/C25H36N4O6/c1-18-14-29(19(2)17-30)25(32)21-12-20(6-5-9-33-4)13-26-24(21)35-22(18)15-27(3)23(31)16-28-7-10-34-11-8-28/h12-13,18-19,22,30H,7-11,14-17H2,1-4H3/t18-,19-,22+/m1/s1				lincs	LSM-31171;	;formula	C25H36N4O6
chebi:49295				trans-2,3-didehydroadipoyl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CCC(O)=O	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-5-carboxypent-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b6-4+/t15-,20-,21-,22+,26-/m1/s1	C27H42N7O19P3S	ZFXICKRXPZTFPB-KCQRSJHASA-N	(E)-3,4-dehydroadipoyl-CoA	893.64544		chebi:17984		formula	C27H42N7O19P3S
chebi:35702		chebi:23991	chebi:31565		diethyl ether		aether pro narcosi	1,1'-oxydiethane	diethyl oxide	Pronarcol	R-610	Diethylaether	1,1'-oxybisethane	3-oxapentane	InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3	ethyl ether	Anesthetic ether	ethoxyethane	ethyl oxide	aether	C4H10O	Diethyl ether	74.12160	CCOCC	Ether	Aether	RTZKZFJDLAIYFH-UHFFFAOYSA-N		chebi:25698		wikipedia	Diethyl_ether;	;beilstein	1696894;	;kegg	D01772	C13240;	;formula	C4H10O	74.12160;	;gmelin	25444;	;cas	60-29-7;	;pmid	24443836;	;reaxys	1696894
chebi:76228				(S)-ketorolac		255.26860	OZWKMVRBQXNZKK-NSHDSACASA-N	C15H13NO3	OC(=O)[C@H]1CCn2c1ccc2C(=O)c1ccccc1	InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/t11-/m0/s1	(1S)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid	(-)-ketorolac	(S)-(-)-ketorolac		chebi:76223		cas	66635-92-5;	;pmid	10593468	15584071	10223774	10027870	9549656	19281996	17456651	23447046;	;formula	C15H13NO3;	;reaxys	6064296
chebi:6941				Minovincinine		COC(=O)C1=C2Nc3ccccc3[C@@]22CCN3CCC[C@](C1)(C(C)O)[C@@H]23	354.444	BKMGDPNQILJWLI-VFZBCNBRSA-N	C21H26N2O3	Minovincinine	InChI=1S/C21H26N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,13,19,22,24H,5,8-12H2,1-2H3/t13?,19-,20-,21-/m0/s1				kegg	C11783;	;knapsack	C00024472	C00024459;	;formula	C21H26N2O3
chebi:22435				alpha-N-acetylneuraminosyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide		alpha-N-acetylneuraminosyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides	alpha-N-acetylneuraminyl-2,6-beta-galactosyl-1,4-beta-D-glucosyl-ceramide		chebi:36544		kegg	C04740;	;formula	
chebi:39405				(1R)-trans-phenothrin		C23H26O3	phenothrin [(1R)-trans- isomer]	3-phenoxybenzyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	350.45074	SBNFWQZLDJGRLK-RTWAWAEBSA-N	InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3/t20-,21+/m1/s1	CC(C)=C[C@@H]1[C@@H](C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C		chebi:34916		beilstein	2337978;	;formula	C23H26O3
chebi:77585				2-[(diphenylmethyl)sulfinyl]acetamide		C15H15NO2S	273.35000	InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)	YFGHCGITMMYXAQ-UHFFFAOYSA-N	2-[(diphenylmethyl)sulfinyl]acetamide	NC(=O)CS(=O)C(c1ccccc1)c1ccccc1		chebi:29347		lincs	LSM-1343;	;formula	C15H15NO2S
chebi:80604				Didemethylcitalopram		296.33880	RKUKMUWCRLRPEJ-UHFFFAOYSA-N	C18H17FN2O	InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2	NCCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1				cas	62498-69-5;	;kegg	C16609;	;formula	C18H17FN2O
chebi:128326				LSM-39881		YDHFMTCRVQBOGL-SVFBPWRDSA-N	387.517	InChI=1S/C22H33N3O3/c1-6-8-16-9-11-17(12-10-16)21-18(13-24(5)20(27)7-2)25(19(21)14-26)22(28)23-15(3)4/h6,8-12,15,18-19,21,26H,7,13-14H2,1-5H3,(H,23,28)/t18-,19+,21-/m1/s1	C22H33N3O3	CCC(=O)N(C)C[C@@H]1[C@H]([C@@H](N1C(=O)NC(C)C)CO)C2=CC=C(C=C2)C=CC				lincs	LSM-39881;	;formula	C22H33N3O3
chebi:123917				4,4,4-trifluoro-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	RPYQJFXBHGVNSS-GLJUWKHASA-N	509.542	InChI=1S/C21H30F3N3O6S/c1-13-10-27(14(2)12-28)20(30)16-9-15(25-19(29)7-8-21(22,23)24)5-6-17(16)33-18(13)11-26(3)34(4,31)32/h5-6,9,13-14,18,28H,7-8,10-12H2,1-4H3,(H,25,29)/t13-,14+,18+/m1/s1	C21H30F3N3O6S				lincs	LSM-35359;	;formula	C21H30F3N3O6S
chebi:120187				2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]benzenesulfonamide		JUMQDWHPHZAWJD-UXPWSPDFSA-N	InChI=1S/C21H27FN2O6S2/c1-15-5-4-6-17(13-15)31(26,27)24-19-10-9-16(30-20(19)14-25)11-12-23-32(28,29)21-8-3-2-7-18(21)22/h2-8,13,16,19-20,23-25H,9-12,14H2,1H3/t16-,19+,20+/m1/s1	486.580	CC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3F	C21H27FN2O6S2				lincs	LSM-31630;	;formula	C21H27FN2O6S2
chebi:75683				dT6		TTTTTT	(3'-5')-TpTpTpTpTpT	DNA T6	hexathymidylate	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O	single-stranded dT6	InChI=1S/C60H79N12O40P5/c1-25-13-67(55(81)61-49(25)75)43-7-31(74)38(103-43)20-97-113(87,88)109-33-9-45(69-15-27(3)51(77)63-57(69)83)105-40(33)22-99-115(91,92)111-35-11-47(71-17-29(5)53(79)65-59(71)85)107-42(35)24-101-117(95,96)112-36-12-48(72-18-30(6)54(80)66-60(72)86)106-41(36)23-100-116(93,94)110-34-10-46(70-16-28(4)52(78)64-58(70)84)104-39(34)21-98-114(89,90)108-32-8-44(102-37(32)19-73)68-14-26(2)50(76)62-56(68)82/h13-18,31-48,73-74H,7-12,19-24H2,1-6H3,(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,61,75,81)(H,62,76,82)(H,63,77,83)(H,64,78,84)(H,65,79,85)(H,66,80,86)/t31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+/m0/s1	5'-TTTTTT-3'	p(dT)6	5'-T6-3'	C60H79N12O40P5	1763.19450	dT6	T6	SPTYHKZRPFATHJ-HYZXJONISA-N	thymidylyl-(3'->5')-thymidylyl-(3'->5')-thymidylyl-(3'->5')-thymidylyl-(3'->5')-thymidylyl-(3'->5')-thymidine	5'-d(TTTTTT)-3'				pmid	5778275	6182906	7525097	3876384;	;formula	C60H79N12O40P5;	;reaxys	1616272
chebi:100937				2-[(2S,4aR,12aR)-8-[[(2-fluorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		QVBIDJFZXMTPPC-DLVCFXQMSA-N	C24H25FN2O6	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)OC	InChI=1S/C24H25FN2O6/c1-27-19-9-8-15(12-22(28)31-2)33-21(19)13-32-20-10-7-14(11-17(20)24(27)30)26-23(29)16-5-3-4-6-18(16)25/h3-7,10-11,15,19,21H,8-9,12-13H2,1-2H3,(H,26,29)/t15-,19+,21-/m0/s1	456.464				lincs	LSM-12310;	;formula	C24H25FN2O6
chebi:59536				coenzyme F420-1		WVEYWCGUSMKKMF-LADHFWMSSA-N	InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,29-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H,27,36,39)/t10-,14-,16-,17+,19-/m0/s1	C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	644.47860	C24H29N4O15P	N-(N-{O-[1-(8-hydroxy-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinolin-10-yl)-1-deoxy-D-ribityl-5-phospho]-(S)-lactyl})-L-glutamic acid	F420-1				kegg	C19152;	;pmid	18252724	11888293;	;formula	C24H29N4O15P
chebi:79941				3-(Allyloxy)estra-1,3,5(10)-triene-16beta,17beta-diol		C[C@]12CC[C@H]3[C@@H](CCc4cc(OCC=C)ccc34)[C@@H]1C[C@H](O)[C@@H]2O	328.44520	C21H28O3	InChI=1S/C21H28O3/c1-3-10-24-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22)20(21)23/h3,5,7,11,16-20,22-23H,1,4,6,8-10,12H2,2H3/t16-,17-,18+,19+,20+,21+/m1/s1	3-(2-Propenyloxy)estra-1,3,5(10)-triene-16beta,17beta-diol	GVKVGOGUDSJCLX-OFELHODLSA-N				kegg	C15443;	;formula	C21H28O3
chebi:35905				cyclo-tetraaluminide(2-)		[al]1[al][al--][al]1	Al4	quadro-tetraaluminide(2-)	RNMSQLGJRVTRQT-UHFFFAOYSA-N	InChI=1S/4Al/q;;;-2	107.92615		chebi:33632		gmelin	1651453;	;formula	Al4
chebi:118342				N-[(2S,3S,6S)-6-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridinecarboxamide		C1C[C@@H]([C@H](O[C@@H]1CC(=O)NCC2=CC(=CC=C2)F)CO)NC(=O)C3=CC=CC=N3	BVWTUHQTVRXDSV-JENIJYKNSA-N	InChI=1S/C21H24FN3O4/c22-15-5-3-4-14(10-15)12-24-20(27)11-16-7-8-17(19(13-26)29-16)25-21(28)18-6-1-2-9-23-18/h1-6,9-10,16-17,19,26H,7-8,11-13H2,(H,24,27)(H,25,28)/t16-,17-,19+/m0/s1	C21H24FN3O4	401.432				lincs	LSM-29791;	;formula	C21H24FN3O4
chebi:113367				2-fluoro-N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3F)N=N2)[C@@H](C)CO	InChI=1S/C22H32FN5O5S/c1-16-11-28(17(2)14-29)22(30)9-6-10-27-12-18(24-25-27)15-33-20(16)13-26(3)34(31,32)21-8-5-4-7-19(21)23/h4-5,7-8,12,16-17,20,29H,6,9-11,13-15H2,1-3H3/t16-,17-,20-/m0/s1	C22H32FN5O5S	497.585	JYOVEVCXPRGJRX-ZWOKBUDYSA-N		chebi:24995		lincs	LSM-24778;	;formula	C22H32FN5O5S
chebi:83642				juvenile hormone III bisepoxide		282.37520	InChI=1S/C16H26O4/c1-11(10-14(17)18-5)6-7-13-16(4,20-13)9-8-12-15(2,3)19-12/h10,12-13H,6-9H2,1-5H3/b11-10+/t12-,13+,16+/m1/s1	COC(=O)\\C=C(/C)CC[C@@H]1O[C@@]1(C)CC[C@H]1OC1(C)C	methyl (6S,7S,10R)-2,3;10,11-bisepoxyfarnesoate	C16H26O4	ZKZPJBPCLACUKB-ORLMQAGASA-N	methyl (2E)-5-[(2S,3S)-3-{2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl}-3-methyloxiran-2-yl]-3-methylpent-2-enoate		chebi:32955	chebi:4986		agr	IND20608603;	;pmid	1910282	20599543	23586995	10706642;	;formula	C16H26O4;	;reaxys	6178541
chebi:52363				naphthyl ketone		naphthyl ketones		chebi:76224		
chebi:30659				D-thyroxine		InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m1/s1	C15H11I4NO4	D-T4	776.87006	XUIIKFGFIJCVMT-GFCCVEGCSA-N	N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O	D-thyroxine	O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-D-tyrosine	dextrothyroxine	DT4		chebi:30660		wikipedia	Dextrothyroxine;	;cas	51-49-0;	;formula	C15H11I4NO4;	;beilstein	2954910;	;drugbank	DB00509;	;pmid	15206581	2062236	20020587	21035598	20483419
chebi:115916				2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C20H31N3O5/c1-13-9-21-14(2)11-28-17-8-15(22-19(24)12-26-4)6-7-16(17)20(25)23(3)10-18(13)27-5/h6-8,13-14,18,21H,9-12H2,1-5H3,(H,22,24)/t13-,14-,18+/m1/s1	393.478	C20H31N3O5	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C	IZVZICFLHPWRDR-LBTNJELSSA-N		chebi:24995		lincs	LSM-27373;	;formula	C20H31N3O5
chebi:34240				2,4-Dihydroxybenzophenone		C13H10O3	214.217	InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H	2,4-Dihydroxybenzophenone	Oc1ccc(C(=O)c2ccccc2)c(O)c1	ZXDDPOHVAMWLBH-UHFFFAOYSA-N		chebi:22726		cas	131-56-6;	;kegg	C14215;	;formula	C13H10O3
chebi:112079				N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C	C26H35N3O4	InChI=1S/C26H35N3O4/c1-18-15-28(3)19(2)17-33-23-14-21(27-25(30)13-20-9-7-6-8-10-20)11-12-22(23)26(31)29(4)16-24(18)32-5/h6-12,14,18-19,24H,13,15-17H2,1-5H3,(H,27,30)/t18-,19+,24-/m0/s1	453.575	GLJKQBVQGMWNRJ-GLDPYIMESA-N		chebi:24995		lincs	LSM-23492;	;formula	C26H35N3O4
chebi:127802				LSM-39358		ISKXUTOQGXNNDS-TUNNFDKTSA-N	InChI=1S/C23H31N3O3/c1-2-6-16-9-11-17(12-10-16)22-19-13-25(14-21(28)26(19)20(22)15-27)23(29)24-18-7-4-3-5-8-18/h2,6,9-12,18-20,22,27H,3-5,7-8,13-15H2,1H3,(H,24,29)/t19-,20+,22+/m0/s1	C23H31N3O3	397.511	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4CCCCC4				lincs	LSM-39358;	;formula	C23H31N3O3
chebi:52332				phosphatidyl-N,N-dimethylethanolamine		297.19900	1,2-diacyl-sn-glycero-3-phospho-(N-dimethyl)-ethanolamine	C9H16NO8PR2	CN(C)CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O	Phosphatidyl-N-dimethylethanolamine		chebi:16038		kegg	C04308;	;formula	C9H16NO8PR2
chebi:120426				2-cyano-N-cyclohexyl-3-[4-(methylthio)phenyl]-2-propenamide		InChI=1S/C17H20N2OS/c1-21-16-9-7-13(8-10-16)11-14(12-18)17(20)19-15-5-3-2-4-6-15/h7-11,15H,2-6H2,1H3,(H,19,20)	CSC1=CC=C(C=C1)C=C(C#N)C(=O)NC2CCCCC2	SMPUOPSPJOHYOK-UHFFFAOYSA-N	300.420	C17H20N2OS		chebi:23247		lincs	LSM-31869;	;formula	C17H20N2OS
chebi:121225				2-chloro-N-[3-(4-methylphenyl)-1-phenyl-4-pyrazolyl]acetamide		InChI=1S/C18H16ClN3O/c1-13-7-9-14(10-8-13)18-16(20-17(23)11-19)12-22(21-18)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3,(H,20,23)	CC1=CC=C(C=C1)C2=NN(C=C2NC(=O)CCl)C3=CC=CC=C3	C18H16ClN3O	WTUJTYDYKXFWIR-UHFFFAOYSA-N	325.793				lincs	LSM-32668;	;formula	C18H16ClN3O
chebi:114331				1-[1-ethyl-4-[4-(4-methoxyphenyl)-1-piperazinyl]-6-methyl-2-sulfanylidene-5-pyrimidinyl]ethanone		C20H26N4O2S	386.513	CCN1C(=C(C(=NC1=S)N2CCN(CC2)C3=CC=C(C=C3)OC)C(=O)C)C	IYFHFGJAKKCNCZ-UHFFFAOYSA-N	InChI=1S/C20H26N4O2S/c1-5-24-14(2)18(15(3)25)19(21-20(24)27)23-12-10-22(11-13-23)16-6-8-17(26-4)9-7-16/h6-9H,5,10-13H2,1-4H3				lincs	LSM-25791;	;formula	C20H26N4O2S
chebi:90379				beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer		beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	III3Fuc-nLc4Cer	beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OC[C@@H]([C@@H](*)O)NC(=O)*)O)O)O)NC(=O)C)O[C@@H]5O[C@H]([C@H]([C@H]([C@@H]5O)O)O)C	C36H60N2O27R2	952.860		chebi:24121	chebi:23073		pmid	12626397;	;formula	C36H60N2O27R2
chebi:70248				25-O-acetylcimigenol 3-O-alpha-L-arabinopyranoside		InChI=1S/C37H58O10/c1-18-15-21-28(32(5,6)45-19(2)38)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(44-29-26(41)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1	[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)OC(C)=O)O2	C37H58O10	662.85040	NNFJPOSVDKIWPO-VYWUFNEXSA-N				pmid	21082802;	;formula	C37H58O10
chebi:33817				L-guluronate		C6H9O7	193.13150	L-guluronate	[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O	IAJILQKETJEXLJ-SQOUGZDYSA-M	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1		chebi:33816		formula	C6H9O7
chebi:129511				(2S,3S)-2-(hydroxymethyl)-6-[oxo(3-pyridinyl)methyl]-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-1-carboxamide		C22H26N4O3	ZYUYZWWPPXICDD-MOPGFXCFSA-N	CCCNC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3=CN=CC=C3)C4=CC=CC=C4)CO	InChI=1S/C22H26N4O3/c1-2-10-24-21(29)26-18(13-27)19(16-7-4-3-5-8-16)22(26)14-25(15-22)20(28)17-9-6-11-23-12-17/h3-9,11-12,18-19,27H,2,10,13-15H2,1H3,(H,24,29)/t18-,19+/m1/s1	394.468				lincs	LSM-41062;	;formula	C22H26N4O3
chebi:66217				13,14,15,16-tetranorlabdane-8alpha,12,18-triol		270.40760	C[C@@]1(O)CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CCO	C16H30O3	InChI=1S/C16H30O3/c1-14(11-18)7-4-8-15(2)12(14)5-9-16(3,19)13(15)6-10-17/h12-13,17-19H,4-11H2,1-3H3/t12-,13+,14-,15-,16+/m0/s1	OSLJXGPVHCLGHU-XFIYOXNOSA-N	(1R,2R,4aR,5R,8aS)-1-(2-hydroxyethyl)-5-(hydroxymethyl)-2,5,8a-trimethyldecahydronaphthalen-2-ol		chebi:26878		pmid	18473477;	;formula	C16H30O3
chebi:69773				brachystemidine D		O[C@H]1CCC(=O)N1[C@@H]1OCC=C1COC(=O)c1ccc[nH]1	DBJBAGUZUMGDCA-WCQYABFASA-N	292.28720	[(2R)-2-[(2S)-2-hydroxy-5-oxopyrrolidin-1-yl]-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate	InChI=1S/C14H16N2O5/c17-11-3-4-12(18)16(11)13-9(5-7-20-13)8-21-14(19)10-2-1-6-15-10/h1-2,5-6,11,13,15,17H,3-4,7-8H2/t11-,13+/m0/s1	C14H16N2O5				pmid	21634415;	;formula	C14H16N2O5
chebi:116263				(4-chloro-5-hydroxy-3-benzofuranyl)-phenylmethanone		NYSBKDYDLJWGPN-UHFFFAOYSA-N	C15H9ClO3	C1=CC=C(C=C1)C(=O)C2=COC3=C2C(=C(C=C3)O)Cl	272.684	InChI=1S/C15H9ClO3/c16-14-11(17)6-7-12-13(14)10(8-19-12)15(18)9-4-2-1-3-5-9/h1-8,17H		chebi:76224		lincs	LSM-27718;	;formula	C15H9ClO3
chebi:103489				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		InChI=1S/C33H54N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24+,25-,30+/m0/s1	602.806	PLFJTCJSGHSPAZ-YDXRHMNESA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	C33H54N4O6		chebi:24995		lincs	LSM-14833;	;formula	C33H54N4O6
chebi:2651				alpha-aminoacyl-tRNA		C12H19NO11PR3(C5H8O6PR)n	Aminoacyl-tRNA		chebi:33697		kegg	C05156;	;formula	C12H19NO11PR3(C5H8O6PR)n
chebi:30248		chebi:22771	chebi:13377	chebi:22759	chebi:10379	chebi:12348		beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc		(Gal)2 (Glc)1 (GlcNAc)1	beta-Gal1,3-beta-GlcNAc1,3-beta-Gal1,4-Glc	LNT	beta-D-gal-(1->3)-beta-D-glcNAc-(1->3)-beta-D-gal-(1->4)-D-glc	Lc4	707.62960	InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1	Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc	C26H45NO21	beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	AXQLFFDZXPOFPO-FSGZUBPKSA-N	Lacto-N-tetraose	beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc	CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O	r-Lactotetraose-HSA				kegg	G00395	C06371;	;reaxys	4780271;	;formula	C26H45NO21;	;pmid	11425797	12950254	10420591	7790083	2413844	15158661	3274083	16442513	6194884	9271064	10571152	1954629	2776132	7574700	18280461	6083447
chebi:2769				apigenin 7,4'-dimethyl ether		Apigenin dimethylether	genkwanin 4'-methyl ether	4,7-dimethoxy-5-hydroxyflavone	InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3	5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one	LZERJKGWTQYMBB-UHFFFAOYSA-N	4',7-dimethylapigenin	298.29010	COc1ccc(cc1)-c1cc(=O)c2c(O)cc(OC)cc2o1	C17H14O5		chebi:23798		kegg	C10019;	;formula	C17H14O5;	;lipid_maps_instance	LMPK12111029;	;cas	5128-44-9;	;pmid	16323541;	;knapsack	C00001016;	;reaxys	295742
chebi:120526				4-phenyl-N-(2-propyl-5-tetrazolyl)benzamide		CCCN1N=C(N=N1)NC(=O)C2=CC=C(C=C2)C3=CC=CC=C3	USMGJPPGRRWUIT-UHFFFAOYSA-N	307.350	InChI=1S/C17H17N5O/c1-2-12-22-20-17(19-21-22)18-16(23)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,18,20,23)	C17H17N5O				lincs	LSM-31969;	;formula	C17H17N5O
chebi:61502				heptosyl-(KDO)2-lipid A(6-)		L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A(6-)	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO	L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A hexaanion	heptosyl-(KDO)2-lipid A hexaanion	heptosyl-(Kdo)2-lipid A	InChI=1S/C117H214N2O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(132)153-83(66-60-54-48-42-35-29-23-17-11-5)72-96(134)157-110-98(119-92(130)71-82(65-59-53-47-41-34-28-22-16-10-4)152-93(131)67-61-55-49-43-36-30-24-18-12-6)111(150-78-89-100(136)109(156-95(133)70-81(124)64-58-52-46-40-33-27-21-15-9-3)97(112(154-89)164-166(147,148)149)118-91(129)69-80(123)63-57-51-45-39-32-26-20-14-8-2)155-90(108(110)163-165(144,145)146)79-151-116(114(140)141)74-88(160-117(115(142)143)73-84(125)99(135)105(161-117)86(127)76-121)107(106(162-116)87(128)77-122)159-113-103(139)101(137)102(138)104(158-113)85(126)75-120/h80-90,97-113,120-128,135-139H,7-79H2,1-6H3,(H,118,129)(H,119,130)(H,140,141)(H,142,143)(H2,144,145,146)(H2,147,148,149)/p-6/t80-,81-,82-,83-,84-,85+,86-,87-,88-,89-,90-,97-,98-,99-,100-,101+,102+,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,116-,117-/m1/s1	HPDZKCJEWNZSML-YOZKHJKSSA-H	C117H208N2O45P2	2424.83730		chebi:60086		formula	C117H208N2O45P2
chebi:4948				Evodiamine		CN1[C@H]2N(CCc3c2[nH]c2ccccc32)C(=O)c2ccccc12	303.358	InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1	TXDUTHBFYKGSAH-SFHVURJKSA-N	Evodiamine	C19H17N3O				cas	518-17-2;	;kegg	C09187;	;knapsack	C00001727;	;formula	C19H17N3O
chebi:131246				1-(4-fluorophenyl)-3-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C29H41FN4O5	InChI=1S/C29H41FN4O5/c1-19-17-34(20(2)18-35)28(36)25-15-24(33-29(37)32-23-10-8-22(30)9-11-23)12-13-26(25)39-21(3)7-5-6-14-38-27(19)16-31-4/h8-13,15,19-21,27,31,35H,5-7,14,16-18H2,1-4H3,(H2,32,33,37)/t19-,20-,21-,27-/m1/s1	544.659	QNMRQELCDYNENZ-NUFXCCFXSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-18094;	;formula	C29H41FN4O5
chebi:46636				2,3-dichloroaniline		162.01604	C6H5Cl2N	BRPSAOUFIJSKOT-UHFFFAOYSA-N	Nc1cccc(Cl)c1Cl	InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2	2,3-dichlorobenzenamine	2,3-Dichloranilin	2,3-dichloroaniline		chebi:23696		cas	608-27-5;	;beilstein	472027;	;gmelin	601687;	;formula	C6H5Cl2N
chebi:93892				2-[[3-(2,6-dimethyl-4-morpholinyl)-2-quinoxalinyl]thio]-N-phenylacetamide		C22H24N4O2S	CC1CN(CC(O1)C)C2=NC3=CC=CC=C3N=C2SCC(=O)NC4=CC=CC=C4	LDTACDBKWNCJPQ-UHFFFAOYSA-N	InChI=1S/C22H24N4O2S/c1-15-12-26(13-16(2)28-15)21-22(25-19-11-7-6-10-18(19)24-21)29-14-20(27)23-17-8-4-3-5-9-17/h3-11,15-16H,12-14H2,1-2H3,(H,23,27)	408.518				lincs	LSM-4468;	;formula	C22H24N4O2S
chebi:50187				pamoate(2-)		InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)/p-2	Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C([O-])=O)C([O-])=O	WLJNZVDCPSBLRP-UHFFFAOYSA-L	4,4'-methylenebis(3-hydroxy-2-naphthoate)	4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylate)	386.35366	C23H14O6		chebi:28965		beilstein	3917704;	;formula	C23H14O6
chebi:70543				Pimelotide C		546.64910	[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)C[C@@]6(O5)C(C)=C)[C@@]31[H]	InChI=1S/C30H42O9/c1-15(2)26-13-17(4)29-19-21(26)35-28(38-26,39-29)12-10-8-6-7-9-11-16(3)18-20(29)30(24(33)36-25(18,5)37-30)23(32)27(14-31)22(19)34-27/h16-23,31-32H,1,6-14H2,2-5H3/t16-,17-,18-,19-,20+,21-,22+,23-,25+,26-,27+,28?,29-,30+/m1/s1	C30H42O9	XRYQMTUHMOLDGS-STHVRRCPSA-N		chebi:25106		pmid	21049973;	;formula	C30H42O9
chebi:115521				3-(3-hydroxyphenyl)-1-(3-pyridinyl)-2-propen-1-one		C14H11NO2	YWQFCRRNTSUDQK-UHFFFAOYSA-N	225.243	InChI=1S/C14H11NO2/c16-13-5-1-3-11(9-13)6-7-14(17)12-4-2-8-15-10-12/h1-10,16H	C1=CC(=CC(=C1)O)C=CC(=O)C2=CN=CC=C2		chebi:24689		lincs	LSM-26978;	;formula	C14H11NO2
chebi:38692				fosthiazate		S-sec-butyl O-ethyl (2-oxo-1,3-thiazolidin-3-yl)phosphonothioate	DUFVKSUJRWYZQP-UHFFFAOYSA-N	InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3	(RS)-S-sec-butyl-O-ethyl-2-oxo-1,3-thiazolidin-3-ylphosphonothioate	O-ethyl S-(butan-2-yl) (2-oxo-1,3-thiazolidin-3-yl)phosphonothioate	Nemathorin	283.34992	CCOP(=O)(SC(C)CC)N1CCSC1=O	C9H18NO3PS2				cas	98886-44-3;	;kegg	C18402;	;formula	C9H18NO3PS2
chebi:29550				Cembrene		(+)-Thunbergen	(+)-Cembrene	C20H32	CC(C)C1CC\\C(C)=C\\CC\\C(C)=C\\C\\C=C(C)/C=C/1	InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12+,17-8+,18-10-,19-11+	DMHADBQKVWXPPM-HPKGDXISSA-N	272.469	Thunbergen	Cembrene	cembrene				cas	1898-13-1;	;kegg	C11893;	;formula	C20H32
chebi:93998				3-[2-(4-chlorophenyl)-2-oxoethoxy]-1-hydroxy-9-xanthenone		C1=CC=C2C(=C1)C(=O)C3=C(C=C(C=C3O2)OCC(=O)C4=CC=C(C=C4)Cl)O	C21H13ClO5	InChI=1S/C21H13ClO5/c22-13-7-5-12(6-8-13)17(24)11-26-14-9-16(23)20-19(10-14)27-18-4-2-1-3-15(18)21(20)25/h1-10,23H,11H2	380.779	QVLVJXZPEDCHRF-UHFFFAOYSA-N		chebi:51149		lincs	LSM-4584;	;formula	C21H13ClO5
chebi:102959				3-chloro-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C23H30ClN3O5S	PSXVKIUCJIMJLV-XCGNWRKASA-N	InChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-21-11-18(26-33(29,30)19-7-5-6-17(24)10-19)8-9-20(21)23(28)27(3)13-22(15)31-4/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16-,22-/m1/s1	496.021	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-14305;	;formula	C23H30ClN3O5S
chebi:109034				4-chloro-N-[(phenacylamino)-sulfanylidenemethyl]benzamide		InChI=1S/C16H13ClN2O2S/c17-13-8-6-12(7-9-13)15(21)19-16(22)18-10-14(20)11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,19,21,22)	C16H13ClN2O2S	C1=CC=C(C=C1)C(=O)CNC(=S)NC(=O)C2=CC=C(C=C2)Cl	332.806	LIRJYNWOYWNOPD-UHFFFAOYSA-N		chebi:76224		lincs	LSM-20432;	;formula	C16H13ClN2O2S
chebi:49643				(2R)-3-HYDROXY-2-METHYLPROPANOIC ACID		[H]OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])O[H]	C4H8O3	delta-(-)-3-Hydroxyisobutyric acid	(R)-3-Hydroxy-2-methylpropionic acid	R-beta-Hydroxyisobutyric acid	delta-beta-Hydroxyisobutyrate	R-beta-Hydroxyisobutyrate	2-Methyl-(R)-Hydracrylic acid	D-(-)-3-Hydroxyisobutyrate	R-b-Hydroxyisobutyrate	delta-(-)-3-Hydroxyisobutyrate	104.10452	(2R)-3-hydroxy-2-methylpropanoic acid	D-b-Hydroxyisobutyric acid	3-Hydroxy-2-methylpropionate	R-b-Hydroxyisobutyric acid	2-Methyl-(R)-Hydracrylate	D-b-Hydroxyisobutyrate	D-(-)-3-Hydroxyisobutyric acid	DBXBTMSZEOQQDU-GSVOUGTGSA-N	(2R)-3-HYDROXY-2-METHYLPROPANOIC ACID	InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1	delta-beta-Hydroxyisobutyric acid	(R)-3-Hydroxy-2-methylpropionate		chebi:61355		cas	1910-47-0;	;pdbechem	HIU;	;hmdb	HMDB00336;	;pmid	3117077	10686279	2614280	24023812	9787093	18502700;	;formula	C4H8O3
chebi:59954				beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine		382.36360	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O	C14H26N2O10	TVLSMEPJGATPGK-CGKOVJDHSA-N	beta-D-GlcNp-(1->4)-beta-D-GlcNAcp	2-acetamido-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-beta-D-glucopyranose	InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)12(6(3-18)24-13(8)23)26-14-7(15)10(21)9(20)5(2-17)25-14/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14+/m1/s1	N-acetylchitobiose	2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose		chebi:50674		beilstein	7981219;	;formula	C14H26N2O10
chebi:92605				7-but-2-enyl-3-methyl-8-(phenylmethylthio)purine-2,6-dione		CC=CCN1C2=C(N=C1SCC3=CC=CC=C3)N(C(=O)NC2=O)C	InChI=1S/C17H18N4O2S/c1-3-4-10-21-13-14(20(2)16(23)19-15(13)22)18-17(21)24-11-12-8-6-5-7-9-12/h3-9H,10-11H2,1-2H3,(H,19,22,23)	342.417	C17H18N4O2S	TZABDFYHNLGMHW-UHFFFAOYSA-N				lincs	LSM-2756;	;formula	C17H18N4O2S
chebi:15545		chebi:143	chebi:10821	chebi:26314		prostaglandin A1		(13E)-(15S)-15-Hydroxy-9-oxoprosta-10,13-dienoate	PGA1	Prostaglandin A1	C20H32O4	336.46568	(13E)-(15S)-15-hydroxy-9-oxoprosta-10,13-dienoic acid	InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1	CCCCC[C@H](O)\\C=C\\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(O)=O	BGKHCLZFGPIKKU-LDDQNKHRSA-N	(13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid		chebi:26334		cas	14152-28-4;	;pdbechem	8PG;	;kegg	C04685;	;formula	C20H32O4;	;lipid_maps_instance	LMFA03010005
chebi:80901				Sesquicarene		CC(C)=CCC[C@]1(C)[C@H]2CCC(C)=C[C@@H]12	InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)10-14(13)15/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+,15+/m0/s1	MZOWOHKNFKJFFD-RRFJBIMHSA-N	204.35110	C15H24				cas	20479-23-6;	;kegg	C17065;	;formula	C15H24
chebi:129429				[(1S)-7-methoxy-9-methyl-1'-(4-methylphenyl)sulfonyl-2-(phenylmethyl)-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		CC1=CC=C(C=C1)S(=O)(=O)N2CC3(C2)CN([C@@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO)CC6=CC=CC=C6	531.668	OKCULXHRHVLDMD-HHHXNRCGSA-N	C30H33N3O4S	InChI=1S/C30H33N3O4S/c1-21-9-12-24(13-10-21)38(35,36)33-19-30(20-33)18-32(16-22-7-5-4-6-8-22)27(17-34)29-28(30)25-14-11-23(37-3)15-26(25)31(29)2/h4-15,27,34H,16-20H2,1-3H3/t27-/m1/s1				lincs	LSM-40980;	;formula	C30H33N3O4S
chebi:7982				pentazocine		VOKSWYLNZZRQPF-GDIGMMSISA-N	InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1	C19H27NO	Pentazocine	C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC=C(C)C				cas	359-83-1;	;kegg	D00498	C07421;	;formula	C19H27NO
chebi:68962				Saccharumoside D		InChI=1S/C19H26O13/c1-28-16(26)9-4-8(2-3-10(9)22)30-17-14(13(24)12(23)11(5-20)31-17)32-18-15(25)19(27,6-21)7-29-18/h2-4,11-15,17-18,20-25,27H,5-7H2,1H3/t11-,12-,13+,14-,15+,17-,18+,19-/m1/s1	C19H26O13	5-[O-beta-D-apiofuranosyl-(1->2)-O-beta-D-glucopyranosyl]methyl gentisate	NYGPJXGUWTXKJH-YVNDIJNTSA-N	[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccc(O)c(c1)C(=O)OC	462.40190				pmid	22032697;	;formula	C19H26O13
chebi:77059				(+)-argemonine		COc1cc2C[C@H]3N(C)[C@H](Cc4cc(OC)c(OC)cc34)c2cc1OC	(R,R)-N-methylpavine	InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/t16-,17-/m1/s1	(5R,11R)-2,3,8,9-tetramethoxy-13-methyl-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene	C21H25NO4	(R,R)-argemonine	QEOWCPFWLCIQSL-IAGOWNOFSA-N	355.42750		chebi:77060		formula	C21H25NO4
chebi:104086				4-(1-azepanylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide		579.575	C25H31BrN4O3S2	FKTZJXIWJXXAPE-UHFFFAOYSA-N	InChI=1S/C25H31BrN4O3S2/c1-28(2)14-7-17-30(25-27-22-13-10-20(26)18-23(22)34-25)24(31)19-8-11-21(12-9-19)35(32,33)29-15-5-3-4-6-16-29/h8-13,18H,3-7,14-17H2,1-2H3	CN(C)CCCN(C1=NC2=C(S1)C=C(C=C2)Br)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCCCC4		chebi:35358		lincs	LSM-15444;	;formula	C25H31BrN4O3S2
chebi:46904				oxalate(1-)		hydrogen ethanedioate	MUBZPKHOEPUJKR-UHFFFAOYSA-M	hydrogen oxalate	Hox	InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-1	89.02694	OC(=O)C([O-])=O	carboxyformate	C2HO4		chebi:35695	chebi:132952		beilstein	3601755;	;gmelin	49515;	;formula	C2HO4
chebi:11230		chebi:53029		1-acylglycerophosphocholine(1+)		C9H20NO7PR	1-acylglycerophosphocholine	2-lysophosphatidylcholine	1-O-acylglycerophosphocholines	C[N+](C)(C)CCOP(O)(=O)OCC(O)COC([*])=O		chebi:60479		formula	C9H20NO7PR
chebi:131644				ketopregnane		ketopregnane	oxopregnanes	oxopregnane		chebi:35789		formula	
chebi:128054				[(1S,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-pyridinyl)methanone		InChI=1S/C25H23N3O4/c29-14-21-24-18-5-1-2-6-19(18)28(25(30)17-4-3-9-26-11-17)13-20(24)27(21)12-16-7-8-22-23(10-16)32-15-31-22/h1-11,20-21,24,29H,12-15H2/t20-,21-,24+/m1/s1	C25H23N3O4	429.469	QWGDRFXXSCWPEX-LGVFNWMJSA-N	C1[C@@H]2[C@@H]([C@H](N2CC3=CC4=C(C=C3)OCO4)CO)C5=CC=CC=C5N1C(=O)C6=CN=CC=C6				lincs	LSM-39610;	;formula	C25H23N3O4
chebi:122457				2-[(2S,3S,6R)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		HAYHGVRNUREYAI-YESZJQIVSA-N	382.498	C19H34N4O4	CN(C)CC(=O)N[C@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NCCN2CCCCC2	InChI=1S/C19H34N4O4/c1-22(2)13-19(26)21-16-7-6-15(27-17(16)14-24)12-18(25)20-8-11-23-9-4-3-5-10-23/h6-7,15-17,24H,3-5,8-14H2,1-2H3,(H,20,25)(H,21,26)/t15-,16-,17+/m0/s1		chebi:22475		lincs	LSM-33900;	;formula	C19H34N4O4
chebi:106122				LSM-17483		502.625	InChI=1S/C26H34N2O6S/c1-5-6-20-9-12-25-23(13-20)34-24(18(2)14-28(19(3)17-29)35(25,32)33)16-27(4)15-21-7-10-22(11-8-21)26(30)31/h5-13,18-19,24,29H,14-17H2,1-4H3,(H,30,31)/t18-,19-,24+/m0/s1	C26H34N2O6S	HCERARMSZYIAOP-AXHZCLLHSA-N	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)CC3=CC=C(C=C3)C(=O)O)C)[C@@H](C)CO		chebi:22723		lincs	LSM-17483;	;formula	C26H34N2O6S
chebi:101376				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-[4-oxanyl(oxo)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		384.468	InChI=1S/C19H32N2O6/c1-2-20-18(23)9-15-3-4-16-17(27-15)12-26-11-14(22)10-21(16)19(24)13-5-7-25-8-6-13/h13-17,22H,2-12H2,1H3,(H,20,23)/t14-,15-,16-,17+/m0/s1	MWTQFHHONBVRQP-LUKYLMHMSA-N	CCNC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2C(=O)C3CCOCC3)O	C19H32N2O6				lincs	LSM-12740;	;formula	C19H32N2O6
chebi:110280				N-[(1S,3S,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5	InChI=1S/C24H26N2O7/c1-26(2)22(28)10-15-9-17-16-8-14(4-6-18(16)33-23(17)21(11-27)32-15)25-24(29)13-3-5-19-20(7-13)31-12-30-19/h3-8,15,17,21,23,27H,9-12H2,1-2H3,(H,25,29)/t15-,17-,21-,23+/m0/s1	C24H26N2O7	OYAAAFLFGWLAPV-HDVXSNRVSA-N	454.473				lincs	LSM-21729;	;formula	C24H26N2O7
chebi:193717				Phosphoric acid mono-[(2R,3S,4R,5R)-5-(6-amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl] ester				chebi:37021		formula	
chebi:72024				N-triacontanoylsphinganine		N-triacontanoyldihydrosphingosine	C48H97NO3	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC	Cer(d18:0/30:0)	736.28870	IFQJDGWNQBNKBU-KBRGEABDSA-N	InChI=1S/C48H97NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-48(52)49-46(45-50)47(51)43-41-39-37-35-33-31-16-14-12-10-8-6-4-2/h46-47,50-51H,3-45H2,1-2H3,(H,49,52)/t46-,47+/m0/s1	N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]triacontanamide	DHC-A 18:0/30:0		chebi:31488		formula	C48H97NO3
chebi:66568				lespeflorin G8		368.42300	(6aR,11aR)-3,9-dimethoxy-10-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-ol	InChI=1S/C22H24O5/c1-12(2)5-7-15-21-16(10-18(23)22(15)25-4)17-11-26-19-9-13(24-3)6-8-14(19)20(17)27-21/h5-6,8-10,17,20,23H,7,11H2,1-4H3/t17-,20-/m0/s1	KSFWNDOCIUMRTJ-PXNSSMCTSA-N	C22H24O5	[H][C@@]12COc3cc(OC)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(OC)c(O)cc21		chebi:35618	chebi:26377		reaxys	19089514;	;formula	C22H24O5;	;pmid	19132934
chebi:92600				N-(4-fluorophenyl)-4-[hydroxy(diphenyl)methyl]-1-piperidinecarbothioamide		420.544	InChI=1S/C25H25FN2OS/c26-22-11-13-23(14-12-22)27-24(30)28-17-15-21(16-18-28)25(29,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,21,29H,15-18H2,(H,27,30)	JBUXRUXZYAAPOI-UHFFFAOYSA-N	C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=S)NC4=CC=C(C=C4)F	C25H25FN2OS				lincs	LSM-2749;	;formula	C25H25FN2OS
chebi:116369				5-bromo-3-hydroxy-3-(4-methyl-1-piperidinyl)-1H-indol-2-one		CC1CCN(CC1)C2(C3=C(C=CC(=C3)Br)NC2=O)O	C14H17BrN2O2	BZHRVIKIKHFHDG-UHFFFAOYSA-N	InChI=1S/C14H17BrN2O2/c1-9-4-6-17(7-5-9)14(19)11-8-10(15)2-3-12(11)16-13(14)18/h2-3,8-9,19H,4-7H2,1H3,(H,16,18)	325.201				lincs	LSM-27823;	;formula	C14H17BrN2O2
chebi:123267				2-[(3-bromo-2-imidazo[1,2-a]pyrimidinyl)methylthio]-6-methyl-1H-pyrimidin-4-one		352.211	PCAJUEPABCGDBG-UHFFFAOYSA-N	InChI=1S/C12H10BrN5OS/c1-7-5-9(19)17-12(15-7)20-6-8-10(13)18-4-2-3-14-11(18)16-8/h2-5H,6H2,1H3,(H,15,17,19)	CC1=CC(=O)N=C(N1)SCC2=C(N3C=CC=NC3=N2)Br	C12H10BrN5OS				lincs	LSM-34709;	;formula	C12H10BrN5OS
chebi:124443				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		XOTYHNIEAMYTDW-DCGLDWPTSA-N	399.507	C18H29N3O5S	InChI=1S/C18H29N3O5S/c1-12-10-21(13(2)11-22)18(23)8-14-7-15(20-27(4,24)25)5-6-16(14)26-17(12)9-19-3/h5-7,12-13,17,19-20,22H,8-11H2,1-4H3/t12-,13-,17-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CNC)[C@@H](C)CO		chebi:35358		lincs	LSM-35885;	;formula	C18H29N3O5S
chebi:72200				phosphatidylserine O-38:3(1-)		PS(O-38:3)	PS O-38:3	C44H81NO9P	phosphatidylserine(O-38:3)	799.0890	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C44H81NO9P
chebi:99658				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=C(C=C6)OC7=CC=CC=C7	608.639	C35H32N2O8	HZYAIKCNCGBDKG-CJZAXMMYSA-N	InChI=1S/C35H32N2O8/c38-19-32-34-28(27-15-23(9-13-29(27)45-34)37-35(40)22-8-12-30-31(14-22)42-20-41-30)16-26(44-32)17-33(39)36-18-21-6-10-25(11-7-21)43-24-4-2-1-3-5-24/h1-15,26,28,32,34,38H,16-20H2,(H,36,39)(H,37,40)/t26-,28+,32-,34-/m1/s1		chebi:35618		lincs	LSM-11037;	;formula	C35H32N2O8
chebi:69565				Yuanhuadine		InChI=1S/C32H42O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h11-15,19,21-22,24-27,33,36-37H,2,7-10,16H2,1,3-6H3/b12-11+,14-13+/t19-,21-,22+,24-,25+,26-,27-,28+,29-,30-,31+,32+/m1/s1	(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-[(1E,3E)-1,3-nonadien-1-yl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.0(1,11).0(2,6).0(8,10 ).0(12,16)]nonadec-3-en-17-yl acetate	[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@@]4(O[C@]([H])([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C)\\C=C\\C=C\\CCCCC	C32H42O10	(12-beta,22E,24E)-12-(acetyloxy)-22,23,24,25-tetradehydro-simplexin	NHELFTYSELEEFD-SVAWBNMMSA-N	586.66990				cas	76402-66-9;	;pmid	21916433;	;formula	C32H42O10
chebi:133040				Cys-Gly disulfide		2,2'-{disulfanediylbis[(2-amino-1-oxopropane-3,1-diyl)azanediyl]}diacetic acid	KDJVKDYFFTWHBO-UHFFFAOYSA-N	Cys(Cys-Gly)-Gly	Cys-Gly dimer	C10H18N4O6S2	NC(C(=O)NCC(=O)O)CSSCC(C(=O)NCC(=O)O)N	Cys-Gly, oxidized	InChI=1S/C10H18N4O6S2/c11-5(9(19)13-1-7(15)16)3-21-22-4-6(12)10(20)14-2-8(17)18/h5-6H,1-4,11-12H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18)	((2-Amino-3-((2-amino-3-((carboxymethyl)amino)-3-oxopropyl)dithio)propanoyl)amino)acetic acid	(Cys-Gly)2	354.406	Cys-Gly, oxidised		chebi:46761	chebi:35489		cas	7729-20-6;	;reaxys	2177179;	;formula	C10H18N4O6S2
chebi:107939				N-methyl-5-phenyl-2-thiophenecarboxamide		C12H11NOS	CNC(=O)C1=CC=C(S1)C2=CC=CC=C2	URCCNXYQSTUSNL-UHFFFAOYSA-N	InChI=1S/C12H11NOS/c1-13-12(14)11-8-7-10(15-11)9-5-3-2-4-6-9/h2-8H,1H3,(H,13,14)	217.288				lincs	LSM-19316;	;formula	C12H11NOS
chebi:41917				4-phospho-L-threonic acid		4-O-phosphono-L-threonic acid	C4H9O8P	ZCZXOHUILRHRQJ-STHAYSLISA-N	216.08322	(2R,3S)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid	O[C@@H](COP(O)(O)=O)[C@@H](O)C(O)=O	InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3+/m0/s1		chebi:49064		pdbechem	DER;	;formula	C4H9O8P
chebi:82784				PVP38-Ag NP		PVP38-Ag NPs	polyvinylpyrrolidone (38 nm) coated-Ag nanoparticles	polyvinylpyrrolidone (38 nm) coated-Ag nanoparticle		chebi:82780		pmid	24726479	22148238
chebi:30344				hexaaquacopper(2+)		[H][O]([H])[Cu++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]	InChI=1S/Cu.6H2O/h;6*1H2/q+2;;;;;;	hexaaquacopper(2+)	[Cu(OH2)6](2+)	CuH12O6	hexaaquacopper(II)	OPKPZQYYDPCYCC-UHFFFAOYSA-N	171.63768				gmelin	68824;	;molbase	237;	;formula	CuH12O6
chebi:122656				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenoxybenzamide		C30H35N3O5	XTWYRSBCEBGZBY-GTNJKRJXSA-N	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C30H35N3O5/c1-20-17-31-21(2)19-37-27-16-23(13-14-26(27)30(35)33(3)18-28(20)36-4)32-29(34)22-9-8-12-25(15-22)38-24-10-6-5-7-11-24/h5-16,20-21,28,31H,17-19H2,1-4H3,(H,32,34)/t20-,21+,28-/m0/s1	517.617		chebi:35618		lincs	LSM-34099;	;formula	C30H35N3O5
chebi:84145				3beta-hydroxycholest-5-en-26-al		InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,17-19,21-25,29H,5-7,9-16H2,1-4H3/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1	400.63710	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O	JUGXQEJPWDYOJV-CCDZVGGQSA-N	(3beta)-hydroxy-cholest-5-en-26-al	(3beta)-hydroxycholest-5-en-26-al	C27H44O2		chebi:131565	chebi:36884	chebi:35348		reaxys	8008227;	;formula	C27H44O2;	;pmid	20843794
chebi:76037				beta-L-rhamnofuranoside		C[C@H](O)[C@@H]1O[C@H](O[*])[C@H](O)[C@@H]1O	beta-L-rhamnofuranosid	163.14850	C6H11O5R	beta-L-rhamnofuranosides				formula	C6H11O5R
chebi:61700				(+)-valencene		ent-7betaH-eremophila-10(1),11-diene	(1R-(1alpha,7beta,8alpha))-1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylvinyl)naphthalene	204.35110	C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C	InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1	valencene	QEBNYNLSCGVZOH-NFAWXSAZSA-N	(3R,4aS,5R)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene	(+)-valencene	C15H24				kegg	C17277;	;formula	C15H24;	;cas	4630-07-3;	;reaxys	3539153;	;metacyc	CPD-7989;	;pmid	15464152
chebi:109378				1-(1,3-benzoxazol-2-yl)-N-[(2,5-dimethoxyphenyl)methyl]-3-piperidinecarboxamide		395.452	InChI=1S/C22H25N3O4/c1-27-17-9-10-19(28-2)16(12-17)13-23-21(26)15-6-5-11-25(14-15)22-24-18-7-3-4-8-20(18)29-22/h3-4,7-10,12,15H,5-6,11,13-14H2,1-2H3,(H,23,26)	C22H25N3O4	COC1=CC(=C(C=C1)OC)CNC(=O)C2CCCN(C2)C3=NC4=CC=CC=C4O3	KJOPOFVOPPIOLH-UHFFFAOYSA-N		chebi:51681		lincs	LSM-20776;	;formula	C22H25N3O4
chebi:94351				LSM-5010		DJIVDDPFKDEQIR-XSEHADPMSA-N	C29H39NO9	C[C@@]12C(C(=C[C@@]13CCCN3CCC4=CC5=C(C=C24)OCO5)OC)OC(=O)[C@@](CCCC(C)(C)O)(CC(=O)O)O	545.622	InChI=1S/C29H39NO9/c1-26(2,34)8-5-9-28(35,16-23(31)32)25(33)39-24-22(36-4)15-29-10-6-11-30(29)12-7-18-13-20-21(38-17-37-20)14-19(18)27(24,29)3/h13-15,24,34-35H,5-12,16-17H2,1-4H3,(H,31,32)/t24?,27-,28-,29+/m1/s1				lincs	LSM-5010;	;formula	C29H39NO9
chebi:83263				(-)-trans-pinocarveol		152.23340	trans-(-)-Pinocarveol	(1S)-(-)-trans-Pinocarveol	L-trans-Pinocarveol	LCYXQUJDODZYIJ-DJLDLDEBSA-N	(1S,3R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol	CC1(C)[C@H]2C[C@@H]1C(=C)[C@H](O)C2	L-Pinocarveol	C10H16O	InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9+/m0/s1		chebi:26137		hmdb	HMDB36128;	;formula	C10H16O;	;cas	1674-08-4;	;reaxys	5730571;	;knapsack	C00011040;	;pmid	21861767	22164793	23980409
chebi:88561				PI(16:2(9Z,12Z)/18:0)		SNOZAAYCRWKDET-NYQWBNQISA-N	PIno(16:2n4/18:0)	Phosphatidylinositol(16:2n4/18:0)	C43H79O13P	Phosphatidylinositol(16:2/18:0)	PIno(16:2w4/18:0)	1-(9Z,12Z-Hexadecadienoate	PI(16:2n4/18:0)	PI(34:2)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\CCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O	Phosphatidylinositol(34:2)	PI(16:2/18:0)	PIno(16:2/18:0)	835.055	PIno(34:2)	1-(9Z,12Z-Hexadecadienoic acid	PI(16:2w4/18:0)	1-(9Z,12Z-Hexadecadienoate)-2-stearoyl-sn-glycero-3-phosphoinositol	[(2R)-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	Phosphatidylinositol(16:2w4/18:0)	1-(9Z,12Z-Hexadecadienoate)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h8,10,14,16,35,38-43,46-50H,3-7,9,11-13,15,17-34H2,1-2H3,(H,51,52)/b10-8-,16-14-/t35-,38?,39-,40?,41?,42?,43-/m1/s1		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09803;	;metacyc	Phosphatidylinositols;	;formula	C43H79O13P;	;pmid	20671299
chebi:47848				azirine		azirine	C2H3N				formula	C2H3N
chebi:68717				1,3,6,8-tetrahydroxyanthraquinone		Rheoemodin	InChI=1S/C14H8O6/c15-5-1-7-11(9(17)3-5)14(20)12-8(13(7)19)2-6(16)4-10(12)18/h1-4,15-18H	1,3,6,8-tetrahydroxy-9,10-anthraquinone	272.20970	NTGIIKCGBNGQAR-UHFFFAOYSA-N	Oc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1	C14H8O6		chebi:37496		cas	52940-12-2;	;chemspider	2284674;	;reaxys	2060119;	;formula	C14H8O6;	;pmid	16904330
chebi:74603				(18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoyl-CoA		3-oxo-all-cis-(omega-3)-hexatriacontahexanoyl-CoA	CQOJMVGIWJUDPZ-JSNRCNKJSA-N	(18Z,21Z,24Z,27Z,30Z,33Z)-3-ketohexatriacontahexaenoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(18Z,21Z,24Z,27Z,30Z,33Z)-3-oxotetratriconta-18,21,24,27,30,33-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-oxo-C36:6(omega-3)-CoA	InChI=1S/C57H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,43-44,46,50-52,56,68-69H,4,7,10,13,16,19,22-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t46-,50-,51-,52+,56-/m1/s1	(18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoyl-coenzyme A	(18Z,21Z,24Z,27Z,30Z,33Z)-3-ketohexatriacontahexaenoyl-coenzyme A	1288.36300	C57H92N7O18P3S		chebi:15489	chebi:61910	chebi:51006		formula	C57H92N7O18P3S
chebi:108262				2-phenoxyacetic acid (2-oxo-1,2-diphenylethyl) ester		C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)OC(=O)COC3=CC=CC=C3	InChI=1S/C22H18O4/c23-20(16-25-19-14-8-3-9-15-19)26-22(18-12-6-2-7-13-18)21(24)17-10-4-1-5-11-17/h1-15,22H,16H2	C22H18O4	NYLMZJJRTNVOAI-UHFFFAOYSA-N	346.377		chebi:51586		lincs	LSM-19639;	;formula	C22H18O4
chebi:92868				4-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid		OUSNVUHNJNKFDM-UHFFFAOYSA-N	C16H9F3N2O3	C1=CC=C(C(=C1)C2=NC(=NO2)C3=CC=C(C=C3)C(=O)O)C(F)(F)F	InChI=1S/C16H9F3N2O3/c17-16(18,19)12-4-2-1-3-11(12)14-20-13(21-24-14)9-5-7-10(8-6-9)15(22)23/h1-8H,(H,22,23)	334.250				lincs	LSM-3099;	;formula	C16H9F3N2O3
chebi:47027				UDP-4-deoxy-4-formamido-beta-L-arabinopyranose		UDP-4-deoxy-4-formamido-beta-L-arabinopyranose	InChI=1S/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1	[H]C(=O)N[C@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O	563.30126	uridine 5'-[3-(4-deoxy-4-formamido-beta-L-arabinopyranosyl) dihydrogen diphosphate]	QGYFHZBDXXNYAX-RTXATJJPSA-N	Uridine 5'-diphospho-beta-(4-deoxy-4-formamido-L-arabinose)	C15H23N3O16P2	UDP-beta-L-Ara4FN		chebi:35262		kegg	C16154;	;formula	C15H23N3O16P2
chebi:131115				(8R,9R,10R)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		434.575	InChI=1S/C26H34N4O2/c31-18-24-25(20-11-9-19(10-12-20)21-6-5-13-27-16-21)23-17-29(14-3-4-15-30(23)24)26(32)28-22-7-1-2-8-22/h5-6,9-13,16,22-25,31H,1-4,7-8,14-15,17-18H2,(H,28,32)/t23-,24-,25+/m0/s1	RPTGGNGSRVNLFR-CCDWMCETSA-N	C26H34N4O2	C1CCC(C1)NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CN=CC=C5				lincs	LSM-42663;	;formula	C26H34N4O2
chebi:96994				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-2-naphthalenesulfonamide		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC4=CC=CC=C4C=C3)[C@H](C)CO	KFMYUMLTCHBBFY-DFIYOIEZSA-N	C26H35N5O5S	529.654	InChI=1S/C26H35N5O5S/c1-19-15-30(20(2)17-32)26(33)9-6-12-31-23(14-27-28-31)18-36-25(19)16-29(3)37(34,35)24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13-14,19-20,25,32H,6,9,12,15-18H2,1-3H3/t19-,20+,25-/m0/s1				lincs	LSM-8373;	;formula	C26H35N5O5S
chebi:103085				3-chloro-N-[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide		C22H30ClFN2O6S2	537.068	KNLROJRONDBMAV-HYFFOGBASA-N	InChI=1S/C22H30ClFN2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-7-5-6-18(23)12-21)22(32-4)14-25(3)33(28,29)20-10-8-19(24)9-11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17+,22-/m1/s1	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC		chebi:35358		lincs	LSM-14430;	;formula	C22H30ClFN2O6S2
chebi:75390				3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid		472.08200	MK886	3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid	3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-isopropyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid	QAOAOVKBIIKRNL-UHFFFAOYSA-N	3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid	CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1	InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)	C27H34ClNO2S		chebi:35683	chebi:25384		patent	US5081138;	;lincs	LSM-37008;	;reaxys	7449132;	;formula	C27H34ClNO2S;	;pmid	23305233	19862483	23261452	12080072	22962275
chebi:96555				(2R)-2-[(4S,5R)-8-[2-(3-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		BMTZFXAWOLTARL-UZINWLIJSA-N	InChI=1S/C27H36N2O5S/c1-6-14-28(4)18-26-20(2)17-29(21(3)19-30)35(31,32)27-13-12-23(16-25(27)34-26)11-10-22-8-7-9-24(15-22)33-5/h7-9,12-13,15-16,20-21,26,30H,6,14,17-19H2,1-5H3/t20-,21+,26-/m0/s1	CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC3=CC(=CC=C3)OC)[C@H](C)CO)C	C27H36N2O5S	500.652		chebi:51683		lincs	LSM-7934;	;formula	C27H36N2O5S
chebi:105216				LSM-16579		C17H17NOS2	InChI=1S/C17H17NOS2/c19-17-18-16-15(21-17)12(9-4-2-1-3-5-9)13-10-6-7-11(8-10)14(13)20-16/h1-5,10-14H,6-8H2,(H,18,19)	C1CC2CC1C3C2SC4=C(C3C5=CC=CC=C5)SC(=O)N4	KPJXVODWPNPRQB-UHFFFAOYSA-N	315.456				lincs	LSM-16579;	;formula	C17H17NOS2
chebi:103647				4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C32H55N5O6	SUHZFPHQAJGSMY-RGYUWNBKSA-N	InChI=1S/C32H55N5O6/c1-22(2)33-32(41)36(8)20-29-23(3)19-37(24(4)21-38)31(40)27-18-26(34-30(39)13-11-16-35(6)7)14-15-28(27)43-25(5)12-9-10-17-42-29/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H,33,41)(H,34,39)/t23-,24-,25+,29+/m0/s1	605.810	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14991;	;formula	C32H55N5O6
chebi:68147				(+)-Dioxosarcoguaiacol, (rel)-		250.33340	WXNXTCLYINNSQL-FCHSOHFDSA-N	C[C@@H]1CCC2=C1C=C1C(C)(C)OO[C@@]1(O)C[C@H]2C	InChI=1S/C15H22O3/c1-9-5-6-11-10(2)8-15(16)13(7-12(9)11)14(3,4)17-18-15/h7,9-10,16H,5-6,8H2,1-4H3/t9-,10-,15+/m1/s1	rel-(5R,8R,9aS)-3,3,5,8-Tetramethyl-3,5,6,7,8,9-hexahydro-9aH-azuleno[6,5-c][1,2]dioxol-9a-ol	C15H22O3				pmid	21563811;	;formula	C15H22O3
chebi:126705				1-cyclopentyl-3-[[(2R,3S,4R)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]urea		InChI=1S/C21H29N3O3/c25-13-18-19(14-6-2-1-3-7-14)17(24(18)20(26)15-10-11-15)12-22-21(27)23-16-8-4-5-9-16/h1-3,6-7,15-19,25H,4-5,8-13H2,(H2,22,23,27)/t17-,18-,19-/m0/s1	371.474	MIGUDSVICNUUNS-FHWLQOOXSA-N	C21H29N3O3	C1CCC(C1)NC(=O)NC[C@H]2[C@@H]([C@@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4				lincs	LSM-38268;	;formula	C21H29N3O3
chebi:118093				N-[3-(dimethylamino)propyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]acetamide		VFOAUUBLSWMNNG-SOUVJXGZSA-N	InChI=1S/C17H34N4O4/c1-12(2)19-17(24)20-14-7-6-13(25-15(14)11-22)10-16(23)18-8-5-9-21(3)4/h12-15,22H,5-11H2,1-4H3,(H,18,23)(H2,19,20,24)/t13-,14-,15+/m0/s1	CC(C)NC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CC(=O)NCCCN(C)C	358.477	C17H34N4O4				lincs	LSM-29542;	;formula	C17H34N4O4
chebi:55409				6-iminocyclohexa-2,4-dienone		6-iminocyclohexa-2,4-dien-1-one	C6H5NO	1,2-Benzoquinone monoimine	InChI=1S/C6H5NO/c7-5-3-1-2-4-6(5)8/h1-4,7H	PEARLFKWERPXDA-UHFFFAOYSA-N	N=C1C=CC=CC1=O	107.11000		chebi:50193		beilstein	1923648;	;kegg	C17500;	;formula	C6H5NO
chebi:10330				alpha-santalol		Santalol A	alpha-Santalol	C15H24O	220.35046	d-alpha-Santalol	[H][C@]12CC3C(C1)[C@]3(C)[C@]2(C)CC\\C=C(\\C)CO	(+)-alpha-Santalol	cis-alpha-Santalol	PDEQKAVEYSOLJX-BKKZDLJQSA-N	[R(Z)]-5-(2,3-dimethyltricyclo[2.2.1.0(2,6)]hept-3-yl)-2-methyl-2-penten-1-ol	(2Z)-5-[(2R,3R,4S)-2,3-dimethyltricyclo[2.2.1.0(2,6)]hept-3-yl]-2-methylpent-2-en-1-ol	InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-/t11-,12?,13?,14-,15+/m1/s1	(Z)-alpha-Santalol	Sandal		chebi:33911		cas	115-71-9;	;kegg	C09719;	;knapsack	C00003182;	;formula	C15H24O
chebi:104738				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		QUSLWNNTNFDPAB-MSCBGTKOSA-N	545.755	C31H51N3O5	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3	InChI=1S/C31H51N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h15-16,18,22-25,29,35H,7-14,17,19-21H2,1-6H3/t22-,23+,24+,29+/m1/s1		chebi:24995		lincs	LSM-16101;	;formula	C31H51N3O5
chebi:106569				2-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C27H36N4O6/c1-18-14-31(26(33)13-20-8-6-7-11-28-20)19(2)16-37-23-12-21(29-25(32)17-35-4)9-10-22(23)27(34)30(3)15-24(18)36-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,29,32)/t18-,19+,24+/m1/s1	PYPDZGGBRRHRLK-IMWIBFENSA-N	C27H36N4O6	512.599	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CC=CC=N3		chebi:24995		lincs	LSM-17927;	;formula	C27H36N4O6
chebi:85204				N-oleoylphytosphingosine		N-(9Z-octadecenoyl)phytosphingosine	581.95320	InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,33-34,36,38-39,41H,3-16,19-32H2,1-2H3,(H,37,40)/b18-17-/t33-,34+,36-/m0/s1	Cer(t18:0/18:1n-9)	ATGQXSBKTQANOH-UWVGARPKSA-N	(9Z)-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octadec-9-enamide	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCC\\C=C/CCCCCCCC	N-oloeoyl-4-hydroxysphinganine	C36H71NO4	N-(9Z-octadecenoyl)-4-hydroxysphinganine	PHCer C18:1(n-9)		chebi:31998		reaxys	10777647;	;formula	C36H71NO4
chebi:89096				PC(20:2(11Z,14Z)/14:1(9Z))		GPCho(34:3)	InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h13-16,19-20,40H,6-12,17-18,21-39H2,1-5H3/b15-13-,16-14-,20-19-/t40-/m1/s1	PC(20:2n6/14:1n5)	PC(20:2w6/14:1w5)	PC(34:3)	GPCho(20:2n6/14:1n5)	Lecithin	756.046	Phosphatidylcholine(34:3)	C42H78NO8P	GPCho(20:2/14:1)	PC aa C34:3	Phosphatidylcholine(20:2w6/14:1w5)	Phosphatidylcholine(20:2/14:1)	PC(20:2/14:1)	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(20:2n6/14:1n5)	GPCho(20:2w6/14:1w5)	1-Eicosadienoyl-2-myristoleoyl-sn-glycero-3-phosphocholine	MYWHURBVYAKZKD-FRPVHTQQSA-N	(2-{[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08329;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H78NO8P;	;pmid	24023812
chebi:17128		chebi:22264	chebi:13744		adipate(2-)		C6H8O4	hexanedioate	[O-]C(=O)CCCCC([O-])=O	hexan-1,6-dicarboxylate	WNLRTRBMVRJNCN-UHFFFAOYSA-L	hexanedioic acid, ion(2-)	adipate dianion	O2C(CH2)4CO2 dianion	InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-2	144.12532		chebi:133291	chebi:28965		beilstein	3904826;	;formula	C6H8O4;	;gmelin	326743;	;um-bbd_compid	c0123;	;cas	764-65-8;	;reaxys	3904826;	;metacyc	ADIPATE
chebi:89986				2-Methylpentanal		alpha -methyl valeraldehyde	N-C3H7CH(CH3)CHO	2-Methyl-Valeraldehyde	Methyl-Pentanal	2-Methylpentaldehyde	2-Methylvaleraldehyde	C6H12O	alpha-Methylvaleraldehyde [UN2367] [Flammable liquid]	FTZILAQGHINQQR-UHFFFAOYSA-N	Valeraldehyde, 2-methyl- (8CI)	alpha-Methylpentanal	2-Formylpentane	InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3	Methylpentaldehyde	2-Methyl-Pentanal	FEMA 3413	CCCC(C)C=O	2-methylpentanal	2-Methyl-N-valeraldehyde	100.159	2-Methylpental	alpha -methylpentenal	alpha-Methylpentenal	2-Methylvaleric aldehyde		chebi:17478		cas	123-15-9;	;hmdb	HMDB31578;	;pmid	21960209	21506186	12236693	19013440	24421258	8645003	16594682	10691650;	;formula	C6H12O
chebi:49997				radon(0)		[Rn]	Alphatron	SYUHGPGVQRZVTB-UHFFFAOYSA-N	radon(0)	222.00000	Radon-222	InChI=1S/Rn	Rn		chebi:49999		wikipedia	Radon;	;molbase	927;	;kegg	C16454;	;formula	Rn;	;cas	14859-67-7	10043-92-2;	;pmid	21062804	22115433	19822438	21555169	22105600	21778159	20494496;	;reaxys	14738348
chebi:76440				(3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoyl-CoA(4-)		JVYBMQPWZSJJSQ-FNQBGYQWSA-J	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoyl-coenzyme A(4-)	(R)-3-hydroxy-(23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-coenzyme A(4-)	D-3-hydroxy-(23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA(4-)	(R)-3-OH-C38:4(omega-6)-CoA(4-)	InChI=1S/C59H102N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h8-9,11-12,14-15,17-18,45-48,52-54,58,67,70-71H,4-7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/p-4/b9-8-,12-11-,15-14-,18-17-/t47-,48-,52-,53-,54+,58-/m1/s1	(R)-3-hydroxy-(23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA(4-)	1318.43200	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriaconta-23,26,29,32-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(3R)-hydroxy-(23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA	C59H98N7O18P3S		chebi:84948	chebi:57319	chebi:65102		formula	C59H98N7O18P3S
chebi:15473		chebi:3928	chebi:14032	chebi:14031	chebi:41612	chebi:23408		crotonoyl-CoA		trans-But-2-enoyl-CoA	C25H40N7O17P3S	InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b5-4+/t14-,18-,19-,20+,24-/m1/s1	(E)-but-2-enoyl-CoA	trans-butyr-2-enoyl-CoA	835.60936	KFWWCMJSYSSPSK-PAXLJYGASA-N	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-but-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	Crotonoyl-CoA	C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	Crotonyl-CoA		chebi:36926		um-bbd_compid	c0032;	;pdbechem	COO;	;kegg	C00877;	;formula	C25H40N7O17P3S
chebi:120653				N-tert-butyl-3-(3-tert-butyl-1-methyl-7-oxo-4H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonamide		461.580	InChI=1S/C22H31N5O4S/c1-9-31-15-11-10-13(32(29,30)26-22(5,6)7)12-14(15)19-23-16-17(20(28)24-19)27(8)25-18(16)21(2,3)4/h10-12,26H,9H2,1-8H3,(H,23,24,28)	C22H31N5O4S	CCOC1=C(C=C(C=C1)S(=O)(=O)NC(C)(C)C)C2=NC(=O)C3=C(N2)C(=NN3C)C(C)(C)C	VMVZVLPMWCBOFI-UHFFFAOYSA-N		chebi:35358		lincs	LSM-32095;	;formula	C22H31N5O4S
chebi:90319				Ponceau S		C.I. Acid Red 112, tetrasodium salt	tetrasodium 3-hydroxy-4-({2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl}diazenyl)naphthalene-2,7-disulfonate	[Na+].[Na+].C1=C(C=CC(=C1)N=NC2=CC(=C(C=C2)N=NC3=C4C(=CC(=C3O)S([O-])(=O)=O)C=C(C=C4)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O.[Na+].[Na+]	InChI=1S/C22H16N4O13S4.4Na/c27-22-20(43(37,38)39)10-12-9-16(41(31,32)33)6-7-17(12)21(22)26-25-18-8-3-14(11-19(18)42(34,35)36)24-23-13-1-4-15(5-2-13)40(28,29)30;;;;/h1-11,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;;/q;4*+1/p-4	C.I. Acid Red 112	C.I. 27195	KQHKSGRIBYJYFX-UHFFFAOYSA-J	Ponceau Red S	Ponceau S Extra	760.574	Tetrasodium 3-hydroxy-4-(2-sulphonato-4-(4-sulphonatophenylazo)phenylazo)naphthalene-2,7-disulphonate	2-Hydroxy-1-((4((4-sulfophenyl)azo)-2-sulfophenyl)azo)naphthalene-3,6-disulfonic acid, tetrasodium salt	C22H12N4Na4O13S4				cas	6226-79-5;	;wikipedia	Ponceau_S;	;pmid	26139250	25863388;	;formula	C22H12N4Na4O13S4;	;reaxys	6265648
chebi:48575				6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide		WAAPEIZFCHNLKK-UHFFFAOYSA-N	C12H10FN3O4	NC(=O)C1CC2(NC(=O)NC2=O)c2cc(F)ccc2O1	InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)	279.22390		chebi:29347		formula	C12H10FN3O4
chebi:131871				hydroxy polyunsaturated fatty acid anion		hydroxy PUFA	hydroxy polyunsaturated fatty acid anions		chebi:76567	chebi:59835		formula	
chebi:32231				Tipepidine hibenzate		Tipepidine hibenzate	C15H18NS2.C14H9O4				cas	31139-87-4;	;kegg	D01495;	;formula	C15H18NS2.C14H9O4
chebi:113937				(2R,3S)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		KSFWKEJSKQZBOG-WAHOFHFDSA-N	527.655	InChI=1S/C32H37N3O4/c1-22-18-35(23(2)21-36)32(38)29-16-26(11-10-24(3)37)17-33-31(29)39-30(22)20-34(4)19-25-12-14-28(15-13-25)27-8-6-5-7-9-27/h5-9,12-17,22-24,30,36-37H,18-21H2,1-4H3/t22-,23-,24+,30-/m0/s1	C32H37N3O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO				lincs	LSM-25369;	;formula	C32H37N3O4
chebi:26292				propanone				chebi:17087		
chebi:108324				N-[(2,5-dimethoxyphenyl)methylideneamino]-5-[(4-nitro-1-pyrazolyl)methyl]-2-furancarboxamide		COC1=CC(=C(C=C1)OC)C=NNC(=O)C2=CC=C(O2)CN3C=C(C=N3)[N+](=O)[O-]	DCFXOUUTEMVCFV-UHFFFAOYSA-N	C18H17N5O6	InChI=1S/C18H17N5O6/c1-27-14-3-5-16(28-2)12(7-14)8-19-21-18(24)17-6-4-15(29-17)11-22-10-13(9-20-22)23(25)26/h3-10H,11H2,1-2H3,(H,21,24)	399.358		chebi:51681		lincs	LSM-19700;	;formula	C18H17N5O6
chebi:88392				PI(16:0/18:1(11Z))		837.071	PI(34:1)	YVNORLDGMYIHEG-YXPBIPRFSA-N	1-Hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,35,38-43,46-50H,3-12,14,16-34H2,1-2H3,(H,51,52)/b15-13-/t35-,38?,39-,40?,41?,42?,43-/m1/s1	PI(16:0/18:1n7)	PIno(16:0/18:1n7)	PI(16:0/18:1w7)	Phosphatidylinositol(16:0/18:1)	PIno(16:0/18:1)	Phosphatidylinositol(34:1)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])(O)=O	PIno(34:1)	Phosphatidylinositol(16:0/18:1w7)	PIno(16:0/18:1w7)	Phosphatidylinositol(16:0/18:1n7)	PI(16:0/18:1)	1-Palmitoyl-2-vaccenoyl-sn-glycero-3-phosphoinositol	[(2R)-3-(hexadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	C43H81O13P		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09782;	;metacyc	Phosphatidylinositols;	;formula	C43H81O13P;	;pmid	20671299
chebi:127851				(6S,7R,8R)-4-[cyclohexyl(oxo)methyl]-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		JWWKORKURDWWBL-GIFXNVAJSA-N	C1CCC(CC1)C(=O)N2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=CC=C5F	436.519	InChI=1S/C26H29FN2O3/c27-21-9-5-4-8-20(21)17-10-12-18(13-11-17)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)19-6-2-1-3-7-19/h4-5,8-13,19,22-23,25,30H,1-3,6-7,14-16H2/t22-,23+,25-/m1/s1	C26H29FN2O3				lincs	LSM-39407;	;formula	C26H29FN2O3
chebi:57433				sarcosine zwitterion		FSYKKLYZXJSNPZ-UHFFFAOYSA-N	(methylammonio)acetate	C3H7NO2	(methylazaniumyl)acetate	2-(methylazaniumyl)acetate	89.09320	C[NH2+]CC([O-])=O	InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)	sarcosine		chebi:66884		gmelin	323777;	;metacyc	SARCOSINE;	;formula	C3H7NO2
chebi:127135				[(2R,3S,4R)-4-[(cyclobutylmethylamino)methyl]-1-(cyclopropylmethyl)-3-phenyl-2-azetidinyl]methanol		AUUWENATWORZMB-UFYCRDLUSA-N	C1CC(C1)CNC[C@H]2[C@@H]([C@@H](N2CC3CC3)CO)C4=CC=CC=C4	InChI=1S/C20H30N2O/c23-14-19-20(17-7-2-1-3-8-17)18(22(19)13-16-9-10-16)12-21-11-15-5-4-6-15/h1-3,7-8,15-16,18-21,23H,4-6,9-14H2/t18-,19-,20-/m0/s1	314.466	C20H30N2O				lincs	LSM-38697;	;formula	C20H30N2O
chebi:53470				cobalt(2+) sulfate		Cobalt(II) sulfate	KTVIXTQDYHMGHF-UHFFFAOYSA-L	Cobalt (2+) sulfate	Cobalt sulfate	cobalt(2+) sulfate	Cobalt Brown	InChI=1S/Co.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2	Cobaltous sulfate	Cobalt monosulfate	CoSO4	154.99600	[Co++].[O-]S([O-])(=O)=O	CoO4S				cas	10124-43-3	10026-24-1;	;kegg	C17383	C19215;	;gmelin	8292	270959	270126	268815;	;formula	CoO4S;	;pmid	2415590
chebi:34942				R-L3		R-L3	C25H20FN3O	CGBANSGENFERAT-JOCHJYFZSA-N	397.445	InChI=1S/C25H20FN3O/c1-29-23-13-7-4-10-19(23)24(18-9-2-5-11-20(18)26)28-22(25(29)30)14-16-15-27-21-12-6-3-8-17(16)21/h2-13,15,22,27H,14H2,1H3/t22-/m1/s1	CN1c2ccccc2C(=N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1ccccc1F				kegg	C13824;	;formula	C25H20FN3O
chebi:118740				1-[2-[(2S,5S,6R)-5-[[anilino(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-propan-2-ylurea		IMWIUMROKHVEKK-ULQDDVLXSA-N	C19H30N4O4	378.467	CC(C)NC(=O)NCC[C@@H]1CC[C@@H]([C@@H](O1)CO)NC(=O)NC2=CC=CC=C2	InChI=1S/C19H30N4O4/c1-13(2)21-18(25)20-11-10-15-8-9-16(17(12-24)27-15)23-19(26)22-14-6-4-3-5-7-14/h3-7,13,15-17,24H,8-12H2,1-2H3,(H2,20,21,25)(H2,22,23,26)/t15-,16-,17-/m0/s1				lincs	LSM-30189;	;formula	C19H30N4O4
chebi:106345				LSM-17705		C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC)C=CC4=CC=CC=C4)[C@@H](C)CO	C31H36N4O5	544.643	InChI=1S/C31H36N4O5/c1-21-18-35(22(2)20-36)30(37)27-15-24(14-13-23-9-6-5-7-10-23)17-32-29(27)40-28(21)19-34(3)31(38)33-25-11-8-12-26(16-25)39-4/h5-17,21-22,28,36H,18-20H2,1-4H3,(H,33,38)/t21-,22+,28+/m1/s1	YCWRHWKUOUGHRQ-WENCSYSZSA-N				lincs	LSM-17705;	;formula	C31H36N4O5
chebi:133864				2-(((2R,3S,4R,5R)-5-(pyrimidine-2,4-dion-1(3H)-yl)-4-hydroxy-2-((phosphonooxy)methyl)oxolan-3-yl)oxy)prop-2-enoic acid		EP-UMP	enolpyruvyl uridine 5'-monophosphate	GIBUSWXCNXAMCD-PEBGCTIMSA-N	InChI=1S/C12H15N2O11P/c1-5(11(17)18)24-9-6(4-23-26(20,21)22)25-10(8(9)16)14-3-2-7(15)13-12(14)19/h2-3,6,8-10,16H,1,4H2,(H,17,18)(H,13,15,19)(H2,20,21,22)/t6-,8-,9-,10-/m1/s1	394.229	C12H15N2O11P	O1[C@@H]([C@H]([C@H]([C@@H]1N2C(NC(C=C2)=O)=O)O)OC(=C)C(=O)O)COP(=O)(O)O				pmid	27642865;	;formula	C12H15N2O11P;	;pubchem	316957102
chebi:71679				N(6)-(dimethylallyl)adenosine 5'-triphosphate		575.29800	Isopentenyl-ATP	Isopentenyladenosine-5'-triphosphate	isopentenyladenosine riboside-5'-triphosphate	N(6)-isopentenyladenosine 5'-triphosphate	InChI=1S/C15H24N5O13P3/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(31-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,28,29)(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1	OPLVZTYVQUWKHB-SDBHATRESA-N	C15H24N5O13P3	CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O	N(6)-(Delta(2)-isopentenyl)adenosine 5'-triphosphate	N-(3-methylbut-2-en-1-yl)adenosine 5'-(tetrahydrogen triphosphate)		chebi:37045	chebi:37096		kegg	C16424;	;metacyc	CPD-4201;	;formula	C15H24N5O13P3;	;reaxys	1202146
chebi:63286				dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose		C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](N)[C@H]1O	thymidine 5'-{3-[3-amino-3,6-dideoxy-alpha-D-galactopyranosyl] dihydrogen diphosphate}	dTDP-3-amino-3-deoxy-alpha-D-fucopyranose	InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1	C16H27N3O14P2	KVYJLJOGNUNRJK-FQLHZTMTSA-N	547.34480				pmid	21264378;	;formula	C16H27N3O14P2
chebi:52057				N-acetylphosphinothricin		223.16350	C7H14NO5P	2-acetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid	InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)	CC(=O)NC(CCP(C)(O)=O)C(O)=O	VZVQOWUYAAWBCP-UHFFFAOYSA-N		chebi:22160		formula	C7H14NO5P
chebi:76403				5'-d(pGpG)-3'		2'-deoxyguanylyl-(5'->3')-2'-deoxy-5'-guanylic acid	676.42720	InChI=1S/C20H26N10O13P2/c21-19-25-15-13(17(32)27-19)23-5-29(15)11-1-7(31)9(41-11)3-40-45(37,38)43-8-2-12(42-10(8)4-39-44(34,35)36)30-6-24-14-16(30)26-20(22)28-18(14)33/h5-12,31H,1-4H2,(H,37,38)(H2,34,35,36)(H3,21,25,27,32)(H3,22,26,28,33)/t7-,8-,9+,10+,11+,12+/m0/s1	FHNURBISTWFIJX-WGWHJZDNSA-N	Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(O)=O)n2cnc3c2nc(N)[nH]c3=O)O1	C20H26N10O13P2	dpGdpG	pdGpdG	dpG-dpG	dpG-G	d(pG-G)	5'-d(pGG)-3'		chebi:48638		pmid	22817898	1855275;	;formula	C20H26N10O13P2;	;reaxys	1208704
chebi:112170				N-(3-fluorophenyl)-2-(9-oxo-10-acridinyl)acetamide		346.355	C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2CC(=O)NC4=CC(=CC=C4)F	InChI=1S/C21H15FN2O2/c22-14-6-5-7-15(12-14)23-20(25)13-24-18-10-3-1-8-16(18)21(26)17-9-2-4-11-19(17)24/h1-12H,13H2,(H,23,25)	C21H15FN2O2	WUBVOKGXZIFEJZ-UHFFFAOYSA-N				lincs	LSM-23582;	;formula	C21H15FN2O2
chebi:92111				3-(carboxymethyl)-2-quinolinecarboxylic acid		InChI=1S/C12H9NO4/c14-10(15)6-8-5-7-3-1-2-4-9(7)13-11(8)12(16)17/h1-5H,6H2,(H,14,15)(H,16,17)	IFXJDEHFADWURH-UHFFFAOYSA-N	C1=CC=C2C(=C1)C=C(C(=N2)C(=O)O)CC(=O)O	C12H9NO4	231.205				lincs	LSM-2112;	;formula	C12H9NO4
chebi:112087				2-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		455.548	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C25H33N3O5/c1-16-13-26-17(2)15-33-22-12-18(27-24(29)19-8-6-7-9-21(19)31-4)10-11-20(22)25(30)28(3)14-23(16)32-5/h6-12,16-17,23,26H,13-15H2,1-5H3,(H,27,29)/t16-,17-,23+/m0/s1	C25H33N3O5	QTTOBGDGRJHAMA-HKARXFIJSA-N		chebi:24995		lincs	LSM-23500;	;formula	C25H33N3O5
chebi:15393		chebi:10756	chebi:14	chebi:18440		(+)-borneol		(1R,2S,4R)-borneol	(1R,2S,4R)-(+)-Borneol	InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1	d-borneol	(1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol	(+)-Borneol	endo-2-Bornanol	DTGKSKDOIYIVQL-WEDXCCLWSA-N	154.24932	C10H18O	D-borneol	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2	Borneocamphor	d-Borneol	Sumatra camphor	(1R-endo)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol		chebi:28093		cas	464-43-7;	;beilstein	2038056;	;kegg	C01765;	;knapsack	C00011023;	;formula	C10H18O
chebi:50082				2,2':5',3''-terthiophene		248.38992	AYFTWZXEBAYLHM-UHFFFAOYSA-N	InChI=1S/C12H8S3/c1-2-11(14-6-1)12-4-3-10(15-12)9-5-7-13-8-9/h1-8H	C12H8S3	c1csc(c1)-c1ccc(s1)-c1ccsc1	2,2':5',3''-terthiophene		chebi:50077		beilstein	5941417;	;formula	C12H8S3
chebi:58450				adenosine 5'-tetraphosphate(5-)		adenosine 5'-tetraphosphate pentaanion	C10H12N5O16P4	WWMWAMFHUSTZTA-KQYNXXCUSA-I	InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/p-5/t4-,6-,7-,10-/m1/s1	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O	adenosine 5'-tetraphosphate	582.12120				formula	C10H12N5O16P4
chebi:98658				3-fluoro-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		479.567	FAXXRWNSKSYYIM-ZMPRRUGASA-N	InChI=1S/C23H30FN3O5S/c1-15-12-25-16(2)14-32-21-9-8-18(11-20(21)23(28)27(3)13-22(15)31-4)26-33(29,30)19-7-5-6-17(24)10-19/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16+,22-/m1/s1	C23H30FN3O5S	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-10037;	;formula	C23H30FN3O5S
chebi:70852				15-methylhexadecasphinganine		C17H37NO2	287.48120	15-methylhexadecadihydrosphingosine	CC(C)CCCCCCCCCCC[C@@H](O)[C@@H](N)CO	InChI=1S/C17H37NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h15-17,19-20H,3-14,18H2,1-2H3/t16-,17+/m0/s1	VFYHIOGWELBGIK-DLBZAZTESA-N		chebi:22501		reaxys	18599379;	;formula	C17H37NO2
chebi:72214				phosphatidylserine O-42:2(1-)		PS O-42:2	C48H91NO9P	phosphatidylserine(O-42:2)	PS(O-42:2)	857.2112	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C48H91NO9P
chebi:34473				6alpha-Chloro-17-acetoxyprogesterone		C23H31ClO4	CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O	6alpha-Chloro-17-hydroxypregn-4-ene-3,20-dione acetate	DCVGANSDLNPXGO-WXLIAARGSA-N	406.944	InChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3/t16-,17+,18+,20+,21-,22+,23+/m1/s1	6alpha-Chloro-17-acetoxyprogesterone				cas	2477-73-8;	;kegg	C14648;	;formula	C23H31ClO4
chebi:59920				coenzyme F420-1(4-)		C24H25N4O15P	VXLZCIMPZIERNZ-LADHFWMSSA-J	coenzyme F420-1 tetraanion	640.44690	1-deoxy-5-O-({[(2S)-1-{[(1S)-1,3-dicarboxylatopropyl]amino}-1-oxopropan-2-yl]oxy}phosphinato)-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-3-id-10(4H)-yl)-D-ribitol	C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O	InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H6,25,26,27,29,32,33,35,36,37,38,39,40,41)/p-4/t10-,14-,16-,17+,19-/m0/s1	coenzyme F420-1		chebi:28965		formula	C24H25N4O15P
chebi:115230				1-(3-fluorophenyl)-3-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		BCUUTPUMPAWJAT-YGKZAACZSA-N	472.553	InChI=1S/C25H33FN4O4/c1-16-13-29(3)17(2)15-34-22-10-9-20(12-21(22)24(31)30(4)14-23(16)33-5)28-25(32)27-19-8-6-7-18(26)11-19/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17+,23+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C	C25H33FN4O4		chebi:24995		lincs	LSM-26688;	;formula	C25H33FN4O4
chebi:77159				1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-)		1-stearoyl-2-linoleoyl-phosphatidylinositol 5-phosphate(3-)	C45H81O16P2	(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propyl (1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonatooxy)cyclohexyl phosphate	OUZMDNVZLWWNFQ-JSYSIXJVSA-K	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	18:0/18:2(omega-6) PtdIns 5P(3-)	InChI=1S/C45H84O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h12,14,18,20,37,40-45,48-51H,3-11,13,15-17,19,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/p-3/b14-12-,20-18-/t37-,40-,41-,42-,43-,44+,45-/m1/s1	PI 5P 18:0/18:2(omega-6) (3-)	1-octadecanoyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate	940.06420	1-octadecanoyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-)		chebi:57795		formula	C45H81O16P2
chebi:75620				decyl oleate		InChI=1S/C28H54O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27-25-23-21-12-10-8-6-4-2/h15-16H,3-14,17-27H2,1-2H3/b16-15-	C28H54O2	422.72720	Oleic acid, decyl ester	9-Octadecenoic acid, decyl ester	Decyl 9-octadecenoate	1-O-decyl-(9Z)-octadecenoate	SASYSVUEVMOWPL-NXVVXOECSA-N	decyl (9Z)-octadec-9-enoate	decanol oleate ester	CCCCCCCCCCOC(=O)CCCCCCC\\C=C/CCCCCCCC		chebi:10036		cas	3687-46-5;	;patent	US5702714	CH689373;	;pmid	20704600	15848063	20006088;	;formula	C28H54O2;	;reaxys	5964812
chebi:70834				methyl 5-(hydroxymethyl)pyrrolidine-2-carboxylate		methyl 5-(hydroxymethyl)prolinate	InChI=1S/C7H13NO3/c1-11-7(10)6-3-2-5(4-9)8-6/h5-6,8-9H,2-4H2,1H3	C7H13NO3	MVBWEDQLROJLNC-UHFFFAOYSA-N	COC(=O)C1CCC(CO)N1	159.18300		chebi:15734	chebi:25248	chebi:46874		pmid	22770225;	;formula	C7H13NO3
chebi:112345				1-(4-fluorophenyl)-N-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide		289.373	C15H16FN3S	InChI=1S/C15H16FN3S/c1-17-15(20)19-10-9-18-8-2-3-13(18)14(19)11-4-6-12(16)7-5-11/h2-8,14H,9-10H2,1H3,(H,17,20)	SRMOWRGHSFUUDT-UHFFFAOYSA-N	CNC(=S)N1CCN2C=CC=C2C1C3=CC=C(C=C3)F				lincs	LSM-23757;	;formula	C15H16FN3S
chebi:113731				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-(2-thiazolyl)benzamide		C26H30N4O4S	494.608	InChI=1S/C26H30N4O4S/c1-16-14-30(17(2)15-31)26(33)20-5-4-6-21(23(20)34-22(16)13-27-3)29-24(32)18-7-9-19(10-8-18)25-28-11-12-35-25/h4-12,16-17,22,27,31H,13-15H2,1-3H3,(H,29,32)/t16-,17+,22+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@@H]1CNC)[C@H](C)CO	FXDXYRRSNQUVQL-GSHUGGBRSA-N		chebi:22702		lincs	LSM-25163;	;formula	C26H30N4O4S
chebi:130162				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C31H39N3O5S	565.726	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	XYJNBNRQTGEDGH-JWUQWVJQSA-N	InChI=1S/C31H39N3O5S/c1-22-18-34(23(2)21-35)31(36)17-27-16-28(32-40(4,37)38)14-15-29(27)39-30(22)20-33(3)19-24-10-12-26(13-11-24)25-8-6-5-7-9-25/h5-16,22-23,30,32,35H,17-21H2,1-4H3/t22-,23-,30+/m1/s1				lincs	LSM-41712;	;formula	C31H39N3O5S
chebi:104624				1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C	GMYAYTAKTSTYEI-MIUQQGMZSA-N	C31H43F3N4O5	608.693	InChI=1S/C31H43F3N4O5/c1-20-17-38(21(2)19-39)29(40)26-16-25(36-30(41)35-24-11-9-23(10-12-24)31(32,33)34)13-14-27(26)43-22(3)8-6-7-15-42-28(20)18-37(4)5/h9-14,16,20-22,28,39H,6-8,15,17-19H2,1-5H3,(H2,35,36,41)/t20-,21-,22-,28+/m0/s1		chebi:24995		lincs	LSM-15987;	;formula	C31H43F3N4O5
chebi:131411				12-methylpentadecanoic acid		12-methylpentadecanoic acid	InChI=1S/C16H32O2/c1-3-12-15(2)13-10-8-6-4-5-7-9-11-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)	256.425	CUIYLSQWWZQCFB-UHFFFAOYSA-N	C15:0-12-methyl	C16H32O2	C(CCCCCC(CCC)C)CCCCC(O)=O		chebi:15904	chebi:26607	chebi:62499		pmid	26225744	11055386;	;formula	C16H32O2;	;reaxys	1864793
chebi:100640				N-[2-[(2R,5R,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-(4-morpholinyl)acetamide		JNXYUDJSGYXBCY-BHIYHBOVSA-N	C1C[C@H]([C@H](O[C@H]1CCNC(=O)CN2CCOCC2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	InChI=1S/C20H30FN3O6S/c21-15-1-4-17(5-2-15)31(27,28)23-18-6-3-16(30-19(18)14-25)7-8-22-20(26)13-24-9-11-29-12-10-24/h1-2,4-5,16,18-19,23,25H,3,6-14H2,(H,22,26)/t16-,18-,19-/m1/s1	C20H30FN3O6S	459.534		chebi:22475		lincs	LSM-12014;	;formula	C20H30FN3O6S
chebi:119313				LSM-30762		InChI=1S/C33H39N3O5S/c1-22-11-10-13-26(17-22)42(39,40)34(4)19-30-23(2)18-36(24(3)20-37)33(38)32-31(27-14-7-6-12-25(27)21-41-30)28-15-8-9-16-29(28)35(32)5/h6-17,23-24,30,37H,18-21H2,1-5H3/t23-,24-,30-/m0/s1	589.747	C33H39N3O5S	IDJKSNHJPUPXKA-JYUFKMNQSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-30762;	;formula	C33H39N3O5S
chebi:7637				norswertianin		RVOUOPDWADMVBA-UHFFFAOYSA-N	Oc1cc(O)c2c(c1)oc1ccc(O)c(O)c1c2=O	1,2,6,8-tetrahydroxy-9H-xanthen-9-one	InChI=1S/C13H8O6/c14-5-3-7(16)10-9(4-5)19-8-2-1-6(15)12(17)11(8)13(10)18/h1-4,14-17H	1,2,6,8-Tetrahydroxyxanthone	C13H8O6	260.19900		chebi:51149		cas	22172-15-2;	;kegg	C10088;	;knapsack	C00002970;	;formula	C13H8O6;	;reaxys	270047
chebi:101658				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	InChI=1S/C28H29ClN2O7S/c1-36-20-3-2-4-22(12-20)39(34,35)31-19-9-10-25-23(11-19)24-13-21(37-26(16-32)28(24)38-25)14-27(33)30-15-17-5-7-18(29)8-6-17/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24+,26+,28-/m0/s1	573.059	XHFXJTPXFPIUNX-IXMDGTTKSA-N	C28H29ClN2O7S		chebi:35358		lincs	LSM-13021;	;formula	C28H29ClN2O7S
chebi:122628				N-[(5R,6S,9R)-8-benzoyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H33N3O5/c1-17-14-29(25(31)20-9-7-6-8-10-20)18(2)16-34-23-13-21(27-19(3)30)11-12-22(23)26(32)28(4)15-24(17)33-5/h6-13,17-18,24H,14-16H2,1-5H3,(H,27,30)/t17-,18+,24-/m0/s1	YAGNFVDOBCIATK-RHGYRFJNSA-N	467.558	C26H33N3O5	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-34071;	;formula	C26H33N3O5
chebi:95393				(2R,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-2-azetidinecarbonitrile		387.475	C24H25N3O2	InChI=1S/C24H25N3O2/c25-15-21-24(20-8-6-19(7-9-20)18-4-2-1-3-5-18)22(16-28)27(21)23(29)14-17-10-12-26-13-11-17/h4,6-13,21-22,24,28H,1-3,5,14,16H2/t21-,22+,24+/m0/s1	GMLMGXOKFZUTJK-WMTXJRDZSA-N	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)CC4=CC=NC=C4)CO				lincs	LSM-6772;	;formula	C24H25N3O2
chebi:84380				chondramide A		IEKCRWAFVYJECW-XYDQKOHOSA-N	C36H46N4O7	(3S,4S,7R,10S,13S,15E,17R,18R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone	646.77300	InChI=1S/C36H46N4O7/c1-20-16-21(2)24(5)47-36(45)32(46-7)31(25-12-14-27(41)15-13-25)39-34(43)30(18-26-19-37-29-11-9-8-10-28(26)29)40(6)35(44)23(4)38-33(42)22(3)17-20/h8-16,19,21-24,30-32,37,41H,17-18H2,1-7H3,(H,38,42)(H,39,43)/b20-16+/t21-,22+,23+,24-,30-,31+,32+/m1/s1	CO[C@H]1[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\\C(C)=C\\[C@@H](C)[C@@H](C)OC1=O)c1ccc(O)cc1		chebi:84384		pmid	11722228	8557566	20222097;	;formula	C36H46N4O7;	;reaxys	22176305
chebi:60356				tetraoleyl cardiolipin		tetraoleoyl cardiolipin	1,1'2,2'-tetraoleoyl cardiolipin	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1',3'-bis{1,2-bis[(9Z)-octadec-9-enoyl]-sn-glycero-3-phospho}-sn-glycerol	C81H150O17P2	1457.99500	(9Z,21R,33R,44Z)-24,27,30-trihydroxy-24,30-dioxido-18,36-dioxo-19,23,25,29,31,35-hexaoxa-24lambda(5),30lambda(5)-diphosphatripentaconta-9,44-diene-21,33-diyl (9Z,9'Z)bis-octadec-9-enoate	TWHQNHQPSCPQNY-WVRHUKEESA-N	InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1	1,1'2,2'-tetraoleoylcardiolipin	1,1'2,2'-tetraoleylcardiolipin	tetraoleylcardiolipin	1,1'2,2'-tetraoleyl cardiolipin	tetraoleoylcardiolipin		chebi:28494		beilstein	9838546;	;pmid	2390812	1627234;	;formula	C81H150O17P2
chebi:48627				bipiperidinecarboxylate ester		bipiperidinecarboxylate esters		chebi:33308		formula	
chebi:106105				2-(dimethylamino)-N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		C26H33N5O4	479.572	InChI=1S/C26H33N5O4/c1-18-14-31(19(2)17-32)26(34)22-11-21(9-8-20-7-6-10-27-12-20)13-28-25(22)35-23(18)15-30(5)24(33)16-29(3)4/h6-7,10-13,18-19,23,32H,14-17H2,1-5H3/t18-,19-,23-/m1/s1	ATGVLJGFQJXEPR-DNVFCKCGSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO				lincs	LSM-17466;	;formula	C26H33N5O4
chebi:16480		chebi:7583	chebi:44452	chebi:25546	chebi:14657		nitric oxide		nitrogen monoxide	oxyde azotique	30.00614	oxido de nitrogeno(II)	MWUXSHHQAYIFBG-UHFFFAOYSA-N	Stickstoff(II)-oxid	nitric oxide	InChI=1S/NO/c1-2	oxidonitrogen(.)	mononitrogen monoxide	Stickstoffmonoxid	monoxyde d'azote	oxoazanyl	nitrogen monooxide	(.)NO	oxido nitrico	oxyde nitrique	Nitric oxide	nitrosyl	NO	NO(.)	(NO)(.)	[NO]	[N]=O	monoxido de nitrogeno	Nitrogen monoxide	EDRF	endothelium-derived relaxing factor				wikipedia	Nitric oxide;	;pdbechem	NO;	;kegg	C00533	D00074;	;formula	NO;	;gmelin	451;	;cas	10102-43-9;	;drugbank	DB00435;	;molbase	943;	;reaxys	3587257
chebi:33755				tetronic acid		aldotetronic acids	tetronic acid	tetronic acids		chebi:22301		
chebi:37085				trans-glycoluril		trans-tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione	InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2-	VPVSTMAPERLKKM-IJWZVTFUSA-N	[H][C@@]12NC(=O)N[C@@]1([H])NC(=O)N2	142.11620	C4H6N4O2		chebi:42946		formula	C4H6N4O2
chebi:86075				(24S,26)-dihydroxycholesterol		(3beta,24S)-cholest-5-ene-3,24,26-triol	418.65230	XMULUVSUDUCTFU-WPFPFMOUSA-N	24S,27-dihydroxycholesterol	C27H46O3	InChI=1S/C27H46O3/c1-17(5-10-25(30)18(2)16-28)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-25,28-30H,5,7-16H2,1-4H3/t17-,18?,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1	CC(CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	cholest-5-en-3beta,24S,26-triol	cholest-5-en-3beta,24S,27-triol		chebi:35348		pmid	14640697;	;reaxys	27356794;	;formula	C27H46O3;	;lipid_maps_instance	LMST01010129
chebi:77657				5-amino-1-(5-phosphonato-D-ribosyl)imidazolium-4-carboxylate(2-)		C9H12N3O9P	InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/p-2/t3-,5-,6-,8-/m1/s1	Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O	5-amino-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazol-3-ium-4-carboxylate	337.18110	5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate	XFVULMDJZXYMSG-ZIYNGMLESA-L				formula	C9H12N3O9P
chebi:68067				Ramonanin C, (rel)-		COc1cc(ccc1O)[C@H]1O[C@@H](c2ccc(O)c(OC)c2)[C@@]2(CCC3=C(C2)[C@@H](O[C@@H]3c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)C1=C	680.73960	rel-2-methoxy-4-[(1S,2'R,3R,5'S,6R)-1,3,5'-tris(4-hydroxy-3-methoxyphenyl)-3'-methylidenespiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]phenol	C40H40O10	InChI=1S/C40H40O10/c1-21-36(22-6-10-28(41)32(16-22)45-2)50-39(25-9-13-31(44)35(19-25)48-5)40(21)15-14-26-27(20-40)38(24-8-12-30(43)34(18-24)47-4)49-37(26)23-7-11-29(42)33(17-23)46-3/h6-13,16-19,36-39,41-44H,1,14-15,20H2,2-5H3/t36-,37+,38-,39-,40+/m0/s1	GVLSMMAPMUCRRO-POAYWABDSA-N				pmid	21391655;	;formula	C40H40O10
chebi:83478				atenolol acid		{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}acetic acid	PUQIRTNPJRFRCZ-UHFFFAOYSA-N	CC(C)NCC(O)COc1ccc(CC(O)=O)cc1	267.32080	(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetic acid	InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)	Metoprolol acid	C14H21NO4		chebi:35618	chebi:35681	chebi:25384		cas	56392-14-4;	;pmid	24033151	25310538	24070867;	;formula	C14H21NO4;	;reaxys	8774963
chebi:32291				Vatanidipine hydrochloride		C41H42N4O6.2HCl	Vatanidipine hydrochloride	Calbren (TN)	Watanidipine dihydrochloride	Watanidipine hydrochloride	AE 0047				cas	133743-71-2;	;kegg	D01933;	;formula	C41H42N4O6.2HCl
chebi:95645				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C29H39N5O3/c1-22-16-34(23(2)20-35)29(36)10-7-15-33-18-27(30-31-33)21-37-28(22)19-32(3)17-24-11-13-26(14-12-24)25-8-5-4-6-9-25/h4-6,8-9,11-14,18,22-23,28,35H,7,10,15-17,19-21H2,1-3H3/t22-,23-,28-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)N=N2)[C@H](C)CO	PZMMCWSZGDQDET-MVOZIGHISA-N	505.653	C29H39N5O3		chebi:24995		lincs	LSM-7024;	;formula	C29H39N5O3
chebi:63528		chebi:26999		dTMP(2-)		GYOZYWVXFNDGLU-XLPZGREQSA-L	TMP dianion	ribothymidine 5'-monophosphate anion	5-methyluridine 5'-phosphate	dTMP	5'-O-phosphonatothymidine	thymidine 5'-monophosphate	320.19260	thymidine 5'-phosphate	5-methyl-5'-O-phosphonatouridine	C10H13N2O8P	InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-2/t6-,7+,8+/m0/s1	thymidine 5'-phosphate(2-)	Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O		chebi:15245		beilstein	3916216;	;formula	C10H13N2O8P	320.19260
chebi:121351				2-[4-[4-(4-fluorophenyl)-2-thiazolyl]-1-piperazinyl]-1-[4-(4-methoxyphenyl)-1-piperazinyl]ethanone		COC1=CC=C(C=C1)N2CCN(CC2)C(=O)CN3CCN(CC3)C4=NC(=CS4)C5=CC=C(C=C5)F	InChI=1S/C26H30FN5O2S/c1-34-23-8-6-22(7-9-23)30-14-16-31(17-15-30)25(33)18-29-10-12-32(13-11-29)26-28-24(19-35-26)20-2-4-21(27)5-3-20/h2-9,19H,10-18H2,1H3	C26H30FN5O2S	DTABNUPKFGPCQC-UHFFFAOYSA-N	495.614				lincs	LSM-32794;	;formula	C26H30FN5O2S
chebi:70374				maoecrystal R		[H][C@@]12CC[C@H]3C[C@]1(C(=O)C3=C)[C@@]1(O)OC[C@]22[C@@H](CC[C@](C)(COC(C)=O)[C@@]2([H])[C@@H]1OC(C)=O)OC(C)=O	490.54280	NETLVPWZRKTNPY-CXVKUEKLSA-N	InChI=1S/C26H34O9/c1-13-17-6-7-18-24-12-33-26(31,25(18,10-17)21(13)30)22(35-16(4)29)20(24)23(5,11-32-14(2)27)9-8-19(24)34-15(3)28/h17-20,22,31H,1,6-12H2,2-5H3/t17?,18-,19+,20+,22-,23+,24+,25-,26-/m0/s1	C26H34O9				pmid	20949916;	;formula	C26H34O9
chebi:118365				2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid		CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)O	InChI=1S/C15H19NO6S/c1-10-2-5-12(6-3-10)23(20,21)16-13-7-4-11(8-15(18)19)22-14(13)9-17/h2-7,11,13-14,16-17H,8-9H2,1H3,(H,18,19)/t11-,13-,14+/m0/s1	GUDXKJZEBVMQGW-FPMFFAJLSA-N	C15H19NO6S	341.381		chebi:35358		lincs	LSM-29814;	;formula	C15H19NO6S
chebi:109115				N-cyclopropyl-1-[1-[[5-(2-methylpropyl)-1H-pyrazol-3-yl]-oxomethyl]-4-piperidinyl]-4-piperidinecarboxamide		C22H35N5O2	XBKJDHNYNFCGOA-UHFFFAOYSA-N	InChI=1S/C22H35N5O2/c1-15(2)13-18-14-20(25-24-18)22(29)27-11-7-19(8-12-27)26-9-5-16(6-10-26)21(28)23-17-3-4-17/h14-17,19H,3-13H2,1-2H3,(H,23,28)(H,24,25)	401.546	CC(C)CC1=CC(=NN1)C(=O)N2CCC(CC2)N3CCC(CC3)C(=O)NC4CC4				lincs	LSM-20513;	;formula	C22H35N5O2
chebi:127113				N-[[(2R,3R,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-2-pyridinecarboxamide		InChI=1S/C23H27N3O3/c1-25(23(29)18-12-5-6-13-24-18)14-19-21(16-8-3-2-4-9-16)20(15-27)26(19)22(28)17-10-7-11-17/h2-6,8-9,12-13,17,19-21,27H,7,10-11,14-15H2,1H3/t19-,20-,21+/m0/s1	CN(C[C@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3)C(=O)C4=CC=CC=N4	JVSLUPVXAKPAAQ-PCCBWWKXSA-N	C23H27N3O3	393.480				lincs	LSM-38675;	;formula	C23H27N3O3
chebi:15370		chebi:2447	chebi:13724	chebi:22219		actinomycinic monolactone		actinomycinic monolactone		chebi:15369		kegg	C03597
chebi:65445				AS-186c		1-(7-{2-[2,6-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-3-hydroxy-5-methylphenyl}-8,12-dihydroxy-4-methoxy-10-methyl-5-oxo-7,8-dihydro-5H-dibenzo[b,h][1,5]dioxonin-3-yl)-3-methylbutyl acetate	COc1c(ccc2Oc3c(O)cc(C)cc3C(O)C(OC(=O)c12)c1cc(C)cc(O)c1C(=O)c1c(O)ccc(CC=C(C)C)c1O)C(CC(C)C)OC(C)=O	C43H46O12	754.81810	InChI=1S/C43H46O12/c1-20(2)9-10-25-11-13-29(45)35(37(25)48)39(50)34-27(16-22(5)18-30(34)46)42-38(49)28-17-23(6)19-31(47)40(28)54-32-14-12-26(33(15-21(3)4)53-24(7)44)41(52-8)36(32)43(51)55-42/h9,11-14,16-19,21,33,38,42,45-49H,10,15H2,1-8H3	MQLUFEFCCDNPMA-UHFFFAOYSA-N		chebi:35618	chebi:22726	chebi:25000	chebi:47622		reaxys	6839532;	;formula	C43H46O12;	;pmid	8119857
chebi:95726				LSM-7105		InChI=1S/C22H31N5O5S/c1-6-7-17-8-18-21(23-9-17)32-19(15(2)10-27(22(18)29)16(3)13-28)11-26(5)33(30,31)20-12-25(4)14-24-20/h6-9,12,14-16,19,28H,10-11,13H2,1-5H3/t15-,16+,19-/m0/s1	KGPKEHLIXQTDQP-FCEWJHQRSA-N	C22H31N5O5S	477.579	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)S(=O)(=O)C3=CN(C=N3)C)C)[C@H](C)CO		chebi:35618		lincs	LSM-7105;	;formula	C22H31N5O5S
chebi:17783		chebi:22118	chebi:13469	chebi:9826		UDP-N-acetyl-beta-D-mannosaminouronic acid		UDP-N-acetyl-beta-D-mannosaminouronate	C17H25N3O18P2	CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O	621.33734	InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8+,9-,10-,11+,12-,13+,14-,16+/m1/s1	uridine 5'-[3-(2-acetamido-2-deoxy-beta-D-mannopyranosyluronic acid) dihydrogen diphosphate]	DZOGQXKQLXAPND-GWOJABOKSA-N		chebi:28581		kegg	C04427;	;formula	C17H25N3O18P2
chebi:101664				N-[(2R,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide		C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@H](CN(C)C(=O)C2=NC=CN=C2)OC	484.999	C21H29ClN4O5S	InChI=1S/C21H29ClN4O5S/c1-15(20(31-4)13-25(3)21(28)19-11-23-9-10-24-19)12-26(16(2)14-27)32(29,30)18-7-5-17(22)6-8-18/h5-11,15-16,20,27H,12-14H2,1-4H3/t15-,16+,20-/m0/s1	FDINZZIDFRBVPX-YRNRMSPPSA-N		chebi:35358		lincs	LSM-13027;	;formula	C21H29ClN4O5S
chebi:122052				6-amino-4-(2-ethoxyphenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile		InChI=1S/C18H20N4O2/c1-3-7-13-16-15(11-8-5-6-9-14(11)23-4-2)12(10-19)17(20)24-18(16)22-21-13/h5-6,8-9,15H,3-4,7,20H2,1-2H3,(H,21,22)	324.378	CCCC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=CC=C3OCC	C18H20N4O2	LQVJZDWTGCAAAV-UHFFFAOYSA-N		chebi:35618		lincs	LSM-33495;	;formula	C18H20N4O2
chebi:51733				cyclooctatriene		cyclooctatriene	C8H10				formula	C8H10
chebi:97731				1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		459.540	InChI=1S/C23H33N5O5/c1-13-10-24-14(2)12-32-19-9-17(25-23(30)26-21-15(3)27-33-16(21)4)7-8-18(19)22(29)28(5)11-20(13)31-6/h7-9,13-14,20,24H,10-12H2,1-6H3,(H2,25,26,30)/t13-,14+,20+/m0/s1	RYHWAKGNXXOPFN-LRDNONRASA-N	C23H33N5O5	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-9110;	;formula	C23H33N5O5
chebi:115411				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C28H38N4O4	SPHXOOCVMGXZSD-BVFVYWQFSA-N	494.627	InChI=1S/C28H38N4O4/c1-19-15-32(16-21-10-12-29-13-11-21)20(2)18-36-25-9-8-23(30-27(33)22-6-5-7-22)14-24(25)28(34)31(3)17-26(19)35-4/h8-14,19-20,22,26H,5-7,15-18H2,1-4H3,(H,30,33)/t19-,20+,26-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-26868;	;formula	C28H38N4O4
chebi:82592				NNAL-N-glucuronide		CN(CCCC(O)c1ccc[n+](c1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)N=O	385.36910	InChI=1S/C16H23N3O8/c1-18(17-26)6-3-5-10(20)9-4-2-7-19(8-9)15-13(23)11(21)12(22)14(27-15)16(24)25/h2,4,7-8,10-15,20-23H,3,5-6H2,1H3/t10?,11-,12-,13+,14-,15+/m0/s1	C16H23N3O8	VSVYJUYJFLYYSI-UKOUFMKDSA-N		chebi:33709		kegg	C19606;	;formula	C16H23N3O8
chebi:108019				2-(3-methylphenyl)sulfonyl-2-[3-(1-pyrrolidinyl)-2-quinoxalinyl]acetonitrile		InChI=1S/C21H20N4O2S/c1-15-7-6-8-16(13-15)28(26,27)19(14-22)20-21(25-11-4-5-12-25)24-18-10-3-2-9-17(18)23-20/h2-3,6-10,13,19H,4-5,11-12H2,1H3	CC1=CC(=CC=C1)S(=O)(=O)C(C#N)C2=NC3=CC=CC=C3N=C2N4CCCC4	392.476	C21H20N4O2S	GDJMDNKIUMOLIR-UHFFFAOYSA-N				lincs	LSM-19396;	;formula	C21H20N4O2S
chebi:72795				12-epi-leukotriene B4		12-epi-LTB4	VNYSSYRCGWBHLG-CBBLYLIKSA-N	12(S)-Leukotriene B4	C20H32O4	CCCCC\\C=C/C[C@H](O)\\C=C\\C=C\\C=C/[C@@H](O)CCCC(O)=O	12S-LTB4	(5S,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid	InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19+/m0/s1	5S,12S-dihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid	336.46570		chebi:15904	chebi:25029	chebi:24654	chebi:26208	chebi:35972		cas	83709-73-3;	;hmdb	HMDB05089;	;reaxys	4696045;	;formula	C20H32O4;	;lipid_maps_instance	LMFA03020015
chebi:89888				2-Propene-1-thiol		FEMA 2035	Allyl mercaptan	Allyl thioalcohol	C=CCS	InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2	CH2=CHCH2SH	2-Propenyl-1-thiol	Allylthiol	74.146	C3H6S	3-Mercaptopropene	2-Propenyl mercaptan	ULIKDJVNUXNQHS-UHFFFAOYSA-N	Allyl sulfhydrate	prop-2-ene-1-thiol		chebi:47908		cas	870-23-5;	;hmdb	HMDB31635;	;pmid	24421258;	;formula	C3H6S
chebi:39708		chebi:2309	chebi:39697		8-anilinonaphthalene-1-sulfonic acid		1-anilino-8-naphthalenesulfonic acid	InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)	1-(phenylamino)-8-naphthalenesulfonic acid	FWEOQOXTVHGIFQ-UHFFFAOYSA-N	8-anilinonaphthalene-1-sulfonic acid	8-Anilino-1-naphthalene sulfonic acid	8-anilinonaphthalene-1-sulphonic acid	C16H13NO3S	1-ANILINO-8-NAPHTHALENE SULFONATE	OS(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12	ANS	299.34536	1-Anilino-8-naphthalenesulfonate		chebi:36336		wikipedia	8-Anilinonaphthalene-1-sulfonic_acid;	;cas	82-76-8;	;pdbechem	2AN;	;kegg	C11326;	;formula	299.34536	C16H13NO3S;	;beilstein	1843887;	;drugbank	DB04474;	;pmid	14645081;	;reaxys	1843887
chebi:79590				17beta-Hydroxy-1,17-dimethylestr-5(10)-en-3-one		InChI=1S/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16(18(12)13)6-8-19(2)17(15)7-9-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t12?,15-,16+,17+,19+,20+/m1/s1	CC1CC(=O)CC2=C1[C@H]1CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]1CC2	302.45100	C20H30O2	LNILKVZKBQKVRH-HCHYHSJESA-N		chebi:35789		kegg	C15070;	;formula	C20H30O2
chebi:87404				bicyclo[2.2.2]octane-2,6-dione		C8H10O2	bicyclo[2.2.2]octane-2,6-dione	VXBMHPUAHFEJAV-UHFFFAOYSA-N	O=C1CC2CCC1C(=O)C2	InChI=1S/C8H10O2/c9-7-3-5-1-2-6(7)8(10)4-5/h5-6H,1-4H2	138.16380		chebi:67265	chebi:36132		reaxys	2247740;	;formula	C8H10O2;	;pmid	17198383
chebi:111181				5-[(3-methyl-2-thiophenyl)methylidene]-2-(4-morpholinyl)-4-thiazolone		InChI=1S/C13H14N2O2S2/c1-9-2-7-18-10(9)8-11-12(16)14-13(19-11)15-3-5-17-6-4-15/h2,7-8H,3-6H2,1H3	CC1=C(SC=C1)C=C2C(=O)N=C(S2)N3CCOCC3	294.395	C13H14N2O2S2	KZNUVOHTMZRUNU-UHFFFAOYSA-N				lincs	LSM-22637;	;formula	C13H14N2O2S2
chebi:72207				phosphatidylserine O-40:3(1-)		PS(O-40:3)	827.1422	C46H85NO9P	PS O-40:3	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	phosphatidylserine(O-40:3)		chebi:68490		formula	C46H85NO9P
chebi:105163				LSM-16526		C21H13BrN2O3	C1CC2=CC=C3C4=C(C=CC1=C24)C(=O)N(C3=O)NC(=O)C5=CC=C(C=C5)Br	421.244	WNNYEHFPCIWBOI-UHFFFAOYSA-N	InChI=1S/C21H13BrN2O3/c22-14-7-3-13(4-8-14)19(25)23-24-20(26)15-9-5-11-1-2-12-6-10-16(21(24)27)18(15)17(11)12/h3-10H,1-2H2,(H,23,25)				lincs	LSM-16526;	;formula	C21H13BrN2O3
chebi:113247				4-(4-ethyl-1-piperazinyl)-4-oxo-2-butenoic acid		RZWNXLICCRVKFW-UHFFFAOYSA-N	212.246	C10H16N2O3	InChI=1S/C10H16N2O3/c1-2-11-5-7-12(8-6-11)9(13)3-4-10(14)15/h3-4H,2,5-8H2,1H3,(H,14,15)	CCN1CCN(CC1)C(=O)C=CC(=O)O		chebi:48847		lincs	LSM-24658;	;formula	C10H16N2O3
chebi:122254				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide		InChI=1S/C22H25FN2O7S/c23-15-2-1-3-17(9-15)33(28,29)25-18-6-5-16(32-21(18)12-26)10-22(27)24-11-14-4-7-19-20(8-14)31-13-30-19/h1-4,7-9,16,18,21,25-26H,5-6,10-13H2,(H,24,27)/t16-,18-,21-/m0/s1	C22H25FN2O7S	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC3=C(C=C2)OCO3)CO)NS(=O)(=O)C4=CC=CC(=C4)F	NHCHTYGGSDNPNS-MDKPJZGXSA-N	480.508				lincs	LSM-33697;	;formula	C22H25FN2O7S
chebi:120280				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]-2-phenylacetamide		C1C[C@H]([C@@H](O[C@@H]1CC(=O)N2CCOCC2)CO)NC(=O)CC3=CC=CC=C3	InChI=1S/C20H28N2O5/c23-14-18-17(21-19(24)12-15-4-2-1-3-5-15)7-6-16(27-18)13-20(25)22-8-10-26-11-9-22/h1-5,16-18,23H,6-14H2,(H,21,24)/t16-,17+,18-/m0/s1	C20H28N2O5	CLBFLRMDTNZFIM-KSZLIROESA-N	376.447				lincs	LSM-31723;	;formula	C20H28N2O5
chebi:74119				(3S)-3-methyl-2-oxo-3-phenylpropanoate		(3S)-2-keto-3-phenylbutanoate	InChI=1S/C10H10O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/p-1/t7-/m0/s1	C[C@H](C(=O)C([O-])=O)c1ccccc1	(3S)-2-oxo-3-phenylbutyrate	AXLLOSUYAVXOIN-ZETCQYMHSA-M	(3S)-3-methyl-2-keto-3-phenylpropionate	(3S)-3-methyl-2-keto-3-phenylpropanoate	C10H9O3	177.17670	(3S)-2-oxo-3-phenylbutanoate	(3S)-2-keto-3-phenylbutyrate	(3S)-beta-methyl-phenylpyruvate	(3S)-3-methyl-2-oxo-3-phenylpropionate		chebi:35179		metacyc	CPD-15344;	;formula	C10H9O3;	;pmid	19731276
chebi:97809				N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]oxane-4-carboxamide		COC1=CC=CC=C1S(=O)(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCNC(=O)C3CCOCC3	BDFFQCHCBQOAPA-LNLFQRSKSA-N	C21H32N2O7S	456.555	InChI=1S/C21H32N2O7S/c1-28-18-4-2-3-5-20(18)31(26,27)23-17-7-6-16(30-19(17)14-24)8-11-22-21(25)15-9-12-29-13-10-15/h2-5,15-17,19,23-24H,6-14H2,1H3,(H,22,25)/t16-,17-,19-/m0/s1				lincs	LSM-9188;	;formula	C21H32N2O7S
chebi:52594				isoglobopentaosyl ceramide		N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	1234.33540	isoglobopentaosyl ceramides	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O	C53H92N3O28R		chebi:23073		formula	C53H92N3O28R
chebi:59427				(9R,13R)-12-oxophytodienoate		291.40520	PMTMAFAPLCGXGK-GTOOTHNYSA-M	CC\\C=C/C[C@@H]1[C@H](CCCCCCCC([O-])=O)C=CC1=O	8-{(1R,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoate	C18H27O3	InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m1/s1		chebi:35902		formula	C18H27O3
chebi:101303				(2S,3S,3aR,9bR)-2-[3,4-dihydro-1H-isoquinolin-2-yl(oxo)methyl]-3-(hydroxymethyl)-1-methyl-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		CN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=CC=C4)[C@@H]([C@H]1C(=O)N5CCC6=CC=CC=C6C5)CO	InChI=1S/C28H29N3O3/c1-29-25-22(16-31-24(25)12-11-21(27(31)33)19-8-3-2-4-9-19)23(17-32)26(29)28(34)30-14-13-18-7-5-6-10-20(18)15-30/h2-12,22-23,25-26,32H,13-17H2,1H3/t22-,23-,25+,26-/m0/s1	C28H29N3O3	YSTNLTHHZDJVRS-LJCOXQHRSA-N	455.549				lincs	LSM-12669;	;formula	C28H29N3O3
chebi:106150				4-fluoro-N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		566.708	C27H35FN2O6S2	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO	InChI=1S/C27H35FN2O6S2/c1-19(2)7-6-8-22-9-14-27-25(15-22)36-26(20(3)16-30(21(4)18-31)38(27,34)35)17-29(5)37(32,33)24-12-10-23(28)11-13-24/h9-15,19-21,26,31H,7,16-18H2,1-5H3/t20-,21-,26-/m0/s1	ULJKHWQRDIVXQP-WOVHNISZSA-N		chebi:35358		lincs	LSM-17511;	;formula	C27H35FN2O6S2
chebi:51557				potassium tetrabromoaurate		555.68085	potassium tetrabromoaurate(1-)	AuBr4K	potassium tetrabromidoaurate(1-)	GVZKACIZKAONNB-UHFFFAOYSA-J	InChI=1S/Au.4BrH.K/h;4*1H;/q+3;;;;;+1/p-4	K[AuBr4]	potassium tetrabromidoaurate(III)	potassium tetrabromoaurate(III)	[K+].Br[Au-](Br)(Br)Br				cas	14323-32-1;	;gmelin	94574;	;formula	AuBr4K
chebi:104744				1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		InChI=1S/C30H47N5O6/c1-19-16-35(20(2)18-36)29(37)25-15-24(33(6)7)12-13-26(25)40-21(3)11-9-10-14-39-27(19)17-34(8)30(38)31-28-22(4)32-41-23(28)5/h12-13,15,19-21,27,36H,9-11,14,16-18H2,1-8H3,(H,31,38)/t19-,20-,21-,27-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C	AQPDNHSQVUKPGE-RFACUBCZSA-N	573.725	C30H47N5O6		chebi:24995		lincs	LSM-16107;	;formula	C30H47N5O6
chebi:96213				N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		MFJAJISBYJYJML-JQVVWYNYSA-N	538.683	InChI=1S/C24H34N4O6S2/c1-17(2)7-8-20-9-10-23-21(11-20)34-22(18(3)12-28(19(4)15-29)35(23,30)31)13-27(6)36(32,33)24-14-26(5)16-25-24/h9-11,14,16-19,22,29H,12-13,15H2,1-6H3/t18-,19+,22-/m0/s1	C24H34N4O6S2	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO		chebi:35618		lincs	LSM-7592;	;formula	C24H34N4O6S2
chebi:31178				aklanonic acid		C21H16O8	OSKHFTHBEFJNCM-UHFFFAOYSA-N	[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)-9,10-dihydroanthracen-2-yl]acetic acid	396.34690	CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(O)=O	9,10-dioxo-9,10-dihydro-4,5-dihydroxy-3-(1-hydroxy-3-oxo-1-pentenyl)-2-anthraceneacetic acid	InChI=1S/C21H16O8/c1-2-10(22)8-14(24)16-9(7-15(25)26)6-12-18(20(16)28)21(29)17-11(19(12)27)4-3-5-13(17)23/h3-6,23,28H,2,7-8H2,1H3,(H,25,26)		chebi:35871	chebi:37484		kegg	C12421;	;formula	C21H16O8;	;cas	91432-47-2;	;pmid	9098068	3862658	3464736;	;knapsack	C00017707;	;reaxys	8520433
chebi:62950				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp		CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O	WVQZPJCYAFFWHK-RBWQKSDLSA-N	I pentasaccharide	InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(60-33-24(50)22(48)17(43)10(3-37)56-33)12(5-39)58-31(15)54-7-14-19(45)29(26(52)30(53)55-14)62-32-16(36-9(2)42)21(47)28(13(6-40)59-32)61-34-25(51)23(49)18(44)11(4-38)57-34/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22+,23+,24-,25-,26-,27-,28-,29+,30-,31-,32+,33+,34+/m1/s1	910.82210	C34H58N2O26	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranose		chebi:62188		pmid	8737251;	;formula	C34H58N2O26
chebi:115536				4-(4-phenylmethoxyphenyl)thiadiazole		InChI=1S/C15H12N2OS/c1-2-4-12(5-3-1)10-18-14-8-6-13(7-9-14)15-11-19-17-16-15/h1-9,11H,10H2	YXNNWYABAKEBBC-UHFFFAOYSA-N	C15H12N2OS	C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=CSN=N3	268.335		chebi:35618		lincs	LSM-26993;	;formula	C15H12N2OS
chebi:83234				beta-D-galactosyl-(1<->1')-sphinganine(1+)		(2S,3R)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadecan-2-aminium	beta-D-galactosyl-(1<->1')-D-erythro-C-18-dihydrosphingosine	beta-D-galactosyl-(1<->1')-sphinganine	FIFSBOWKHSUGDL-ZTJQIGGLSA-O	464.65580	C24H50NO7	CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	dihydropsychosine	InChI=1S/C24H49NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h18-24,26-30H,2-17,25H2,1H3/p+1/t18-,19+,20+,21-,22-,23+,24+/m0/s1				pmid	13810623;	;formula	C24H50NO7
chebi:70747				heptylmalonic acid		n-Heptylmalonic acid	202.24750	heptylpropanedioic acid	YSFZWUJOBANROZ-UHFFFAOYSA-N	2-heptylmalonic acid	C10H18O4	InChI=1S/C10H18O4/c1-2-3-4-5-6-7-8(9(11)12)10(13)14/h8H,2-7H2,1H3,(H,11,12)(H,13,14)	CCCCCCCC(C(O)=O)C(O)=O	2-heptylpropanedioic acid		chebi:35692		cas	760-54-3;	;reaxys	1777731;	;formula	C10H18O4;	;pmid	22770225
chebi:77978				2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside(1-)		InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-23,25-29H,9H2/p-1/b6-3+/t16-,18-,19+,20-,21-/m1/s1	OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)\\C=C\\c3ccc(O)cc3)c([O-])c2)[C@H](O)[C@@H](O)[C@@H]1O	C21H21O10	2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside	ZYUSTWOCCKABCY-JSYAWONVSA-M	5-(beta-Dglucopyranosyloxy)-3-hydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenolate	433.38600				formula	C21H21O10
chebi:15445		chebi:136	chebi:18502	chebi:10804		[(1->4)-alpha-D-galacturonide]n		(1,4-alpha-D-Galacturonide)n-1	(1,4-alpha-D-Galacturonide)n	HO(C6H8O6)n		chebi:27699		formula	HO(C6H8O6)n
chebi:62834				1-linoleoyl-sn-glycerol 3-phosphate		(2R)-2-hydroxy-3-(phosphonooxy)propyl (9Z,12Z)-octadeca-9,12-dienoate	InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10,20,22H,2-5,8,11-19H2,1H3,(H2,24,25,26)/b7-6-,10-9-/t20-/m1/s1	1-linoleyl lysophosphatidic acid	1-linoleyl-2-lyso-sn-glycerol 3-phosphatidic acid	1-O-linoleyl-sn-glycerol 3-phosphate	ZQTAMPRZFOOEEP-KKFOGOCZSA-N	PA(18:2(9Z,12Z)/0:0)	1-(9Z,12Z-octadecadienoyl)-glycero-3-phosphate	434.505	C21H39O7P	O(C[C@H](COP(=O)(O)O)O)C(=O)CCCCCCC/C=C\\C/C=C\\CCCCC	1-linoleylglycerol 3-phosphate		chebi:16975		pmid	17887800	21392506;	;reaxys	19466850;	;formula	C21H39O7P;	;lipid_maps_instance	LMGP10050017
chebi:81325				Gambiriin A1		580.53610	C30H28O12	AAOPKIFUFWCDQZ-KEQINOFFSA-N	InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-24(39)27(12-1-3-17(32)22(37)5-12)28-25(40)11-21(36)16-10-26(41)29(42-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24,26-27,29,31-41H,9-10H2/t24-,26-,27-,29+/m0/s1	O[C@@H](Cc1c(O)cc(O)cc1O)[C@H](c1ccc(O)c(O)c1)c1c(O)cc(O)c2C[C@H](O)[C@H](Oc12)c1ccc(O)c(O)c1				kegg	C17772;	;formula	C30H28O12
chebi:36200				hepoxilin		hepoxilins		chebi:36036		wikipedia	Hepoxilin;	;pmid	17997296	7769965	6396652
chebi:91374				2-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone		PXGLIUGVLBRUBV-UHFFFAOYSA-N	InChI=1S/C27H30F3N7O/c1-4-36-11-13-37(14-12-36)17-18-9-10-19(15-21(18)27(28,29)30)32-26-31-16-23-24(33-26)34(2)22-8-6-5-7-20(22)25(38)35(23)3/h5-10,15-16H,4,11-14,17H2,1-3H3,(H,31,32,33)	C27H30F3N7O	CCN1CCN(CC1)CC2=C(C=C(C=C2)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)C)C(F)(F)F	525.570				lincs	LSM-1092;	;formula	C27H30F3N7O
chebi:110581				2-methoxy-N-[(4S,7R,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		513.627	InChI=1S/C28H39N3O6/c1-19-14-31(15-21-9-7-8-10-24(21)35-5)20(2)17-37-25-12-11-22(29-27(32)18-34-4)13-23(25)28(33)30(3)16-26(19)36-6/h7-13,19-20,26H,14-18H2,1-6H3,(H,29,32)/t19-,20+,26-/m1/s1	PWYLLXJABFYBFY-BVFVYWQFSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3OC	C28H39N3O6		chebi:24995		lincs	LSM-22026;	;formula	C28H39N3O6
chebi:23197				cholestanoyl-CoA		cholestanoyl-CoAs	cholestanoyl-coenzyme A	cholestanoyl-coenzyme As		chebi:52135		
chebi:112536				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester		MNAJUJYQFCFYAB-SCTDSRPQSA-N	C21H37N5O5	InChI=1S/C21H37N5O5/c1-15(2)13-31-21(29)24(5)11-19-16(3)10-25(17(4)12-27)20(28)7-6-8-26-18(14-30-19)9-22-23-26/h9,15-17,19,27H,6-8,10-14H2,1-5H3/t16-,17+,19-/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OCC(C)C)[C@H](C)CO	439.550		chebi:24995		lincs	LSM-23946;	;formula	C21H37N5O5
chebi:64468				3-nitrobenzenediazonium		3-nitrobenzenediazonium cation	m-nitrobenzeneazo	meta-nitrobenzeneazo	PTZGBPAXEKEBSB-UHFFFAOYSA-N	150.11490	InChI=1S/C6H4N3O2/c7-8-5-2-1-3-6(4-5)9(10)11/h1-4H/q+1	3-nitrophenyldiazonium	[O-][N+](=O)c1cccc(c1)[N+]#N	C6H4N3O2				pmid	13912955;	;formula	C6H4N3O2;	;reaxys	1683014
chebi:36722				hexachlorobiphenyl		360.87636	C12H4Cl6	hexachloro-1,1'-biphenyl	hexachlorobiphenyls				formula	C12H4Cl6
chebi:85301				N-(decanoyl)ethanolamine		N-(2-hydroxyethyl)decanamide	N-decanoylethanolamine	CCCCCCCCCC(=O)NCCO	215.33240	C12H25NO2	capryl ethanolamide	N-decanoyl ethanolamine	LMVSBYPDMNAXPF-UHFFFAOYSA-N	2-(N-decanoyl)aminoethanol	InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-12(15)13-10-11-14/h14H,2-11H2,1H3,(H,13,15)		chebi:85283		reaxys	606968;	;formula	C12H25NO2;	;pmid	16527816
chebi:69017				physalin B		InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3/t14-,15+,16-,18+,19-,23+,24-,25-,26+,27+,28-/m0/s1	HVTFEHJSUSPQBK-IIOAQAAUSA-N	C[C@@]12OC(=O)[C@]3(O)CC[C@H]4[C@@H](CC=C5CC=CC(=O)[C@]45C)[C@@]45O[C@@]13[C@@H](C4=O)[C@]1(C)C[C@H]2OC(=O)[C@@H]1CO5	510.53240	C28H30O9		chebi:25000	chebi:51689		cas	23133-56-4;	;hmdb	HMDB30128;	;pmid	1503404	21954931	5461642	18577376	19232405	22245079	23085484	16410969	7320739;	;formula	C28H30O9;	;reaxys	1696405
chebi:108392				2-[(2,5-dimethyl-3-phenyl-7-pyrazolo[1,5-a]pyrimidinyl)thio]acetonitrile		IKRWSIONZWYJSC-UHFFFAOYSA-N	C16H14N4S	InChI=1S/C16H14N4S/c1-11-10-14(21-9-8-17)20-16(18-11)15(12(2)19-20)13-6-4-3-5-7-13/h3-7,10H,9H2,1-2H3	294.376	CC1=NC2=C(C(=NN2C(=C1)SCC#N)C)C3=CC=CC=C3				lincs	LSM-19768;	;formula	C16H14N4S
chebi:62679				alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc		NKJKPKMCVCXPMF-WXJHIGGDSA-N	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)14(34)9(4-29)44-26(22)45-20-10(5-30)42-23(40)11(15(20)35)27-7(2)31/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+,21-,22+,23+,24-,25+,26-/m0/s1	C26H45NO20	6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	blood group B type 2 tetrasaccharide	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta	Galalpha1,3(Fucalpha1,2)Galbeta1,4GlcNAcbeta	alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc	691.63020		chebi:62099		pmid	10442639	24749871;	;formula	C26H45NO20
chebi:83030				(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoic acid		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(O)=O	248.36060	InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,6-7,9-10,12-13H,2,5,8,11,14-15H2,1H3,(H,17,18)/b4-3-,7-6-,10-9-,13-12-	C16H24O2	IVTCJQZAGWTMBZ-LTKCOYKYSA-N		chebi:26208	chebi:59202	chebi:15904		reaxys	1961728;	;formula	C16H24O2
chebi:71833				phosphatidylethanolamine O-32:1 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	phosphatidylethanolamine(O-32:1)	PE O-32:1	PE(O-32:1)	675.9597	C37H74NO7P		chebi:68488		formula	C37H74NO7P
chebi:18533				5alpha-campestan-3-one		C28H48O	InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-21,23-26H,7-17H2,1-6H3/t19-,20-,21+,23+,24-,25+,26+,27+,28-/m1/s1	DDJMOMHMVFXEQF-JBQSTXLYSA-N	(24R)-24-methyl-5alpha-cholestan-3-one	5alpha-Campestan-3-one	Methylcholestanone	3-Dehydro-campestanol	(24R)-5alpha-ergostan-3-one	5alpha-campestan-3-one	[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CC[C@@H](C)C(C)C)[C@@]1(C)CCC(=O)C2	(24R)-5alpha-Ergostan-3-one	Campestan-3-one	400.68012		chebi:47788		kegg	C15786;	;hmdb	HMDB12116;	;formula	C28H48O;	;lipid_maps_instance	LMST01030123;	;beilstein	10732169;	;metacyc	CPD-709;	;reaxys	10732169;	;pmid	15286289
chebi:50040				thujone		152.23344	3-thujanone	CC(C)C12CC1C(C)C(=O)C2	thujan-3-one	USMNOWBWPHYOEA-UHFFFAOYSA-N	InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3	C10H16O	4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one		chebi:36130		beilstein	1860055;	;cas	1125-12-8;	;hmdb	HMDB41631;	;wikipedia	Thujone;	;formula	C10H16O
chebi:28903		chebi:10605	chebi:41909	chebi:23569	chebi:132855		decan-1-ol		decan-1-ol	capric alcohol	InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3	nonylcarbinol	C(CCCCCCC)CCO	n-decyl alcohol	caprinic alcohol	C10H22O	n-decan-1-ol	1-Decanol	MWKFXSUHUHTGQN-UHFFFAOYSA-N	n-Decanol	Decyl alcohol	158.281		chebi:15734	chebi:24026		wikipedia	1-Decanol;	;pdbechem	DE1;	;kegg	C01633;	;formula	C10H22O;	;lipid_maps_instance	LMFA05000062;	;beilstein	1735221;	;knapsack	C00030100;	;reaxys	1735221;	;cas	112-30-1;	;hmdb	HMDB11624;	;gmelin	218613;	;pmid	17314143	18597345	27471068	5485018	18601223
chebi:122261				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-pyrimidinylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		JMJYAJMXQVZTFW-SQNIBIBYSA-N	InChI=1S/C20H22N4O4/c25-12-18-17(24-20(27)14-4-2-1-3-5-14)7-6-16(28-18)10-19(26)22-11-15-8-9-21-13-23-15/h1-9,13,16-18,25H,10-12H2,(H,22,26)(H,24,27)/t16-,17+,18+/m1/s1	382.414	C20H22N4O4	C1=CC=C(C=C1)C(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=NC=NC=C3		chebi:22702		lincs	LSM-33704;	;formula	C20H22N4O4
chebi:72459				Dig-Cy5		InChI=1S/C60H82N4O13S2/c1-8-63-48-22-19-41(78(70,71)72)33-46(48)56(2,3)50(63)15-11-9-12-16-51-57(4,5)47-34-42(79(73,74)75)20-23-49(47)64(51)30-14-10-13-17-53(66)61-28-29-62-54(67)37-76-40-24-26-58(6)39(32-40)18-21-44-45(58)35-52(65)59(7)43(25-27-60(44,59)69)38-31-55(68)77-36-38/h9,11-12,15-16,19-20,22-23,31,33-34,39-40,43-45,50,52,65,69H,8,10,13-14,17-18,21,24-30,32,35-37H2,1-7H3,(H,61,66)(H,62,67)(H,70,71,72)(H,73,74,75)/b12-9+,15-11+,51-16-/t39-,40+,43-,44-,45+,50?,52-,58+,59+,60+/m1/s1	1131.44200	digoxigenylated Cy5	OIGBGGFDMZZJOF-WNOAWAAYSA-N	[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)OCC(=O)NCCNC(=O)CCCCCN1c2ccc(cc2C(C)(C)\\C1=C\\C=C\\C=C\\C1N(CC)c2ccc(cc2C1(C)C)S(O)(=O)=O)S(O)(=O)=O	C60H82N4O13S2	digoxigeninylated Cy5	3beta-[2-({2-[(6-{(2Z)-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-2-yl)penta-2,4-dien-1-ylidene]-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-1-yl}hexanoyl)amino]ethyl}amino)-2-oxoethoxy]-12beta,14-dihydroxy-5beta-card-20(22)-enolide		chebi:29347		pmid	21536919;	;formula	C60H82N4O13S2
chebi:98053				LSM-9432		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@H](C4=CC=CC=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO	583.718	C35H41N3O5	InChI=1S/C35H41N3O5/c1-23-19-38(24(2)21-39)34(40)32-31(28-17-11-12-18-29(28)37(32)4)27-16-10-9-15-26(27)22-43-30(23)20-36(3)35(41)33(42-5)25-13-7-6-8-14-25/h6-18,23-24,30,33,39H,19-22H2,1-5H3/t23-,24+,30+,33-/m0/s1	ZXKFKEACMTVYCV-UXQGJJPQSA-N		chebi:46867		lincs	LSM-9432;	;formula	C35H41N3O5
chebi:92793				2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]-N-(2-methoxyethyl)acetamide		418.484	COCCNC(=O)COC1=CC=C(C=C1)OCCNC[C@H](COC2=CC=CC=C2)O	C22H30N2O6	RVMBDLSFFNKKLG-GOSISDBHSA-N	InChI=1S/C22H30N2O6/c1-27-13-12-24-22(26)17-30-21-9-7-20(8-10-21)28-14-11-23-15-18(25)16-29-19-5-3-2-4-6-19/h2-10,18,23,25H,11-17H2,1H3,(H,24,26)/t18-/m1/s1		chebi:35618		lincs	LSM-2999;	;formula	C22H30N2O6
chebi:42653				N-[4,5-bis(4-hydroxyphenyl)-1,3-thiazol-2-yl]hexanamide		[H]Oc1c([H])c([H])c(c([H])c1[H])-c1nc(sc1-c1c([H])c([H])c(O[H])c([H])c1[H])N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]	InChI=1S/C21H22N2O3S/c1-2-3-4-5-18(26)22-21-23-19(14-6-10-16(24)11-7-14)20(27-21)15-8-12-17(25)13-9-15/h6-13,24-25H,2-5H2,1H3,(H,22,23,26)	382.47706	RPLGSGRXKXSQAO-UHFFFAOYSA-N	C21H22N2O3S	N-[4,5-bis(4-hydroxyphenyl)-1,3-thiazol-2-yl]hexanamide	N-[4,5-BIS(4-HYDROXYPHENYL)-1,3-THIAZOL-2-YL]HEXANAMIDE		chebi:29347		pdbechem	FRK;	;formula	C21H22N2O3S
chebi:127629				(6S,7S,8S)-4-[2-(dimethylamino)-1-oxoethyl]-7-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		398.499	C22H30N4O3	PODBPCCRVPZCDI-KNKQGSTJSA-N	InChI=1S/C22H30N4O3/c1-23(2)11-5-6-16-7-9-17(10-8-16)22-18-12-25(20(28)13-24(3)4)14-21(29)26(18)19(22)15-27/h7-10,18-19,22,27H,11-15H2,1-4H3/t18-,19-,22+/m1/s1	CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CN(C)C				lincs	LSM-39186;	;formula	C22H30N4O3
chebi:120974				3,8-dimethyl-4-oxo-7,8,9,10-tetrahydro-6H-thieno[1,2]pyrimido[4,5-a]azepine-2-carboxylic acid ethyl ester		InChI=1S/C16H20N2O3S/c1-4-21-16(20)13-10(3)12-14(22-13)17-11-6-5-9(2)7-8-18(11)15(12)19/h9H,4-8H2,1-3H3	CCOC(=O)C1=C(C2=C(S1)N=C3CCC(CCN3C2=O)C)C	320.408	YMDMAOJFSHFBBN-UHFFFAOYSA-N	C16H20N2O3S				lincs	LSM-32417;	;formula	C16H20N2O3S
chebi:118499				4-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[1-oxo-3-(1-piperidinyl)propyl]amino]ethyl]-3-oxanyl]benzamide		C1CCN(CC1)CCC(=O)NCC[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CC=C(C=C3)F	C23H34FN3O4	WNYASTHCVUIKOZ-HBMCJLEFSA-N	435.533	InChI=1S/C23H34FN3O4/c24-18-6-4-17(5-7-18)23(30)26-20-9-8-19(31-21(20)16-28)10-12-25-22(29)11-15-27-13-2-1-3-14-27/h4-7,19-21,28H,1-3,8-16H2,(H,25,29)(H,26,30)/t19-,20+,21-/m0/s1				lincs	LSM-29948;	;formula	C23H34FN3O4
chebi:17188		chebi:25607	chebi:7654	chebi:7439	chebi:7653	chebi:14676		nucleoside 5'-monophosphate		nucleoside monophosphate	nucleoside monophosphates	NMP	Nucleoside monophosphate	Nucleoside phosphate	C5H10O7PR	O[C@H]1[C@H]([*])O[C@H](COP(O)(O)=O)[C@H]1O				kegg	C02520	C01329;	;formula	C5H10O7PR
chebi:23705				1,2:7,8-diepoxyoctane		LFKLPJRVSHJZPL-UHFFFAOYSA-N	2,2'-butane-1,4-diyldioxirane	1,2,7,8-Diepoxyoctane	C(CCC1CO1)CC1CO1	InChI=1S/C8H14O2/c1(3-7-5-9-7)2-4-8-6-10-8/h7-8H,1-6H2	C8H14O2	142.19556	1,2-Epoxy-7,8-epoxyoctane	1,7-Octadiene diepoxide	2,2'-(1,4-Butanediyl)bisoxirane		chebi:32955		cas	2426-07-5;	;beilstein	104873;	;formula	C8H14O2
chebi:65027				3-amino-2,3-dideoxy-scyllo-inosose		2-Deoxy-3-keto-scyllo-inosamine	N[C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C6H11NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-6,9-11H,1,7H2/t2-,4+,5-,6-/m0/s1	C6H11NO4	FSUGCKMUTGKWIE-YGIVHSIPSA-N	(2S,3R,4S,5R)-5-amino-2,3,4-trihydroxycyclohexanone	161.15580		chebi:65029		kegg	C17581;	;reaxys	10001249;	;formula	C6H11NO4
chebi:92754				5-[(2-fluoroanilino)methyl]-8-quinolinol		IBWIAHQQJVGIDZ-UHFFFAOYSA-N	C16H13FN2O	InChI=1S/C16H13FN2O/c17-13-5-1-2-6-14(13)19-10-11-7-8-15(20)16-12(11)4-3-9-18-16/h1-9,19-20H,10H2	268.286	C1=CC=C(C(=C1)NCC2=C3C=CC=NC3=C(C=C2)O)F				lincs	LSM-2950;	;formula	C16H13FN2O
chebi:98248				N-[(1R,3S,4aR,9aS)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5CC5	C23H30N2O5	InChI=1S/C23H30N2O5/c26-12-20-23-18(9-16(29-20)10-21(27)24-11-14-3-4-14)17-8-15(5-6-19(17)30-23)25-22(28)7-13-1-2-13/h5-6,8,13-14,16,18,20,23,26H,1-4,7,9-12H2,(H,24,27)(H,25,28)/t16-,18+,20+,23-/m0/s1	WARQVQDGSWZACN-MVIJMRCYSA-N	414.496				lincs	LSM-9627;	;formula	C23H30N2O5
chebi:93001				4-[3-[5-oxo-7-(1-piperazinyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]phenyl]benzoic acid		IPUKQDAXCONVQT-UHFFFAOYSA-N	C1CN(CCN1)C2=CC(=O)N3C(=N2)SC(=N3)C4=CC=CC(=C4)C5=CC=C(C=C5)C(=O)O	433.485	InChI=1S/C22H19N5O3S/c28-19-13-18(26-10-8-23-9-11-26)24-22-27(19)25-20(31-22)17-3-1-2-16(12-17)14-4-6-15(7-5-14)21(29)30/h1-7,12-13,23H,8-11H2,(H,29,30)	C22H19N5O3S				lincs	LSM-3269;	;formula	C22H19N5O3S
chebi:65470				bauhinoxepin F		XVMLDDFWHNGJME-UHFFFAOYSA-N	6,9-dimethoxy-7-methyl-10,11-dihydrodibenzo[b,f]oxepine-1,8-diol	InChI=1S/C17H18O5/c1-9-14(19)16(21-3)11-8-7-10-12(18)5-4-6-13(10)22-17(11)15(9)20-2/h4-6,18-19H,7-8H2,1-3H3	C17H18O5	5,6-dihydro-3,7-dihydroxy-1,4-methoxy-2-methyldibenz[b,f]oxepin	COc1c(O)c(C)c(OC)c2Oc3cccc(O)c3CCc12	302.32180		chebi:35618		reaxys	11175323;	;formula	C17H18O5;	;pmid	17480099
chebi:62380				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]beta-D-GlcpNAc-(1->3)-beta-D-Galp		5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]beta-D-GlcNAc-(1->3)-beta-D-Gal	VWXMZGUXDJUHMB-QKWKZYJGSA-N	C74H122N4O57	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	1979.75310	InChI=1S/C74H122N4O57/c1-17(87)75-33-21(91)5-73(71(113)114,132-57(33)37(95)23(93)7-79)134-61-42(100)28(12-84)122-69(52(61)110)128-55-31(15-117-66-48(106)46(104)39(97)25(9-81)120-66)126-65(36(45(55)103)78-20(4)90)131-60-41(99)27(11-83)121-68(51(60)109)127-54-30(14-86)124-67(49(107)47(54)105)118-16-32-56(44(102)35(77-19(3)89)64(125-32)130-59-40(98)26(10-82)119-63(112)50(59)108)129-70-53(111)62(43(101)29(13-85)123-70)135-74(72(115)116)6-22(92)34(76-18(2)88)58(133-74)38(96)24(94)8-80/h21-70,79-86,91-112H,5-16H2,1-4H3,(H,75,87)(H,76,88)(H,77,89)(H,78,90)(H,113,114)(H,115,116)/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,60-,61-,62-,63+,64-,65-,66+,67+,68-,69-,70-,73-,74-/m0/s1				pmid	12700231;	;formula	C74H122N4O57
chebi:60420				Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)		InChI=1S/C54H106NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(58)55-40(44(59)41(57)36-34-32-30-28-26-16-14-12-10-8-6-4-2)39-69-73(67,68)72-53-50(65)48(63)47(62)49(64)52(53)71-54-51(66)46(61)45(60)42(38-56)70-54/h40-42,44-54,56-57,59-66H,3-39H2,1-2H3,(H,55,58)(H,67,68)/t40-,41?,42+,44-,45+,46-,47+,48+,49-,50+,51-,52+,53+,54-/m0/s1	XALIYEYAGRETKK-YUUNQRIMSA-N	(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(beta-D-mannopyranosyloxy)cyclohexyl hydrogen phosphate	MIPC-B (C24)	C54H106NO17P	1072.38970	MIPC-2 (C24)	mannosylinositol phosphorylceramide B (C24)	1D-6-O-(beta-D-mannopyranosyl)-myo-inositol 1-[(2S,3R)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl hydrogen phosphate]	mannosylinositol phosphorylceramide B (18:0/24:0)	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC		chebi:65000		pmid	18296751	9368039;	;formula	C54H106NO17P
chebi:31939				Osutidine		C19H28N4O5S2	T 593	Osutidine				cas	140695-21-2;	;kegg	D01193;	;formula	C19H28N4O5S2
chebi:75514				isoorientin 7-O-glucoside		OC[C@H]1OC(Oc2cc3oc(cc(=O)c3c(O)c2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-7-(D-glucopyranosyloxy)-5-hydroxy-4-oxo-4H-chromen-6-yl]-D-glucitol	C27H30O16	OQKYVRDRDIXQMK-UAMQNUGASA-N	InChI=1S/C27H30O16/c28-6-15-19(33)22(36)24(38)26(41-15)18-14(42-27-25(39)23(37)20(34)16(7-29)43-27)5-13-17(21(18)35)11(32)4-12(40-13)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27?/m1/s1	610.51750				reaxys	6627319;	;formula	C27H30O16
chebi:109095				3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyl-5-tetrazolyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one		C27H30N6O3	486.567	CCC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC4=C(C=C3)OCO4)CC5=NN=NN5C6CCCC6	QHZVBMXEUDRGPR-UHFFFAOYSA-N	InChI=1S/C27H30N6O3/c1-2-18-7-9-23-20(11-18)13-21(27(34)28-23)15-32(14-19-8-10-24-25(12-19)36-17-35-24)16-26-29-30-31-33(26)22-5-3-4-6-22/h7-13,22H,2-6,14-17H2,1H3,(H,28,34)				lincs	LSM-20493;	;formula	C27H30N6O3
chebi:98530				2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide		C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CN=CC=C5	MZNDQAVBBCTOIA-SFUHPXFESA-N	527.567	InChI=1S/C26H26FN3O6S/c27-17-3-6-20(7-4-17)37(33,34)30-18-5-8-23-21(10-18)22-11-19(35-24(15-31)26(22)36-23)12-25(32)29-14-16-2-1-9-28-13-16/h1-10,13,19,22,24,26,30-31H,11-12,14-15H2,(H,29,32)/t19-,22+,24-,26-/m0/s1	C26H26FN3O6S		chebi:35358		lincs	LSM-9909;	;formula	C26H26FN3O6S
chebi:111157				1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C21H34N4O4/c1-6-9-22-21(27)24-16-7-8-18-17(10-16)20(26)25(4)12-19(28-5)14(2)11-23-15(3)13-29-18/h7-8,10,14-15,19,23H,6,9,11-13H2,1-5H3,(H2,22,24,27)/t14-,15+,19+/m1/s1	C21H34N4O4	FSHWRMSUZBSSQF-VCBZYWHSSA-N	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@H]([C@H](CN(C2=O)C)OC)C)C	406.520		chebi:24995		lincs	LSM-22600;	;formula	C21H34N4O4
chebi:88675				PI(18:3(9Z,12Z,15Z)/18:0)		PI(18:3n3/18:0)	PI(18:3/18:0)	1-a-Linolenoyl-2-stearoyl-sn-glycero-3-phosphoinositol	1-alpha-Linolenoyl-2-stearoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(18:3w3/18:0)	PIno(36:3)	PIno(18:3/18:0)	PI(18:3w3/18:0)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O	InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,37,40-45,48-52H,3-4,6,8-10,12,14-16,18,20-36H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	C45H81O13P	1-(9Z,12Z,15Z-Octadeatrienoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(18:3/18:0)	PIno(18:3n3/18:0)	Phosphatidylinositol(18:3n3/18:0)	PIno(18:3w3/18:0)	KOVWXPCCFIFZFJ-WYCBWVEZSA-N	861.092	Phosphatidylinositol(36:3)	[(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(36:3)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09862;	;metacyc	Phosphatidylinositols;	;formula	C45H81O13P;	;pmid	20671299
chebi:116308				1-(1,3-benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)urea		InChI=1S/C14H13N3O3/c1-9-3-2-4-13(15-9)17-14(18)16-10-5-6-11-12(7-10)20-8-19-11/h2-7H,8H2,1H3,(H2,15,16,17,18)	C14H13N3O3	DDZIXOYVCDSJBM-UHFFFAOYSA-N	CC1=NC(=CC=C1)NC(=O)NC2=CC3=C(C=C2)OCO3	271.272				lincs	LSM-27763;	;formula	C14H13N3O3
chebi:64261				lupanine(1+)		C15H25N2O	JYIJIIVLEOETIQ-XDQVBPFNSA-O	InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/p+1/t11-,12-,13-,14+/m0/s1	249.37180	[H][C@]12CN3C(=O)CCC[C@]3([H])[C@]([H])(C[NH+]3CCCC[C@@]13[H])C2	lupaninium	2-oxospartein-16-ium	lupanine				metacyc	CPD-8917;	;formula	C15H25N2O
chebi:78092				hexatriacontahexaenoate		C36H59O2	[O-]C([*])=O	hexatriacontahexaenoate	523.8525		chebi:76567	chebi:58950		formula	C36H59O2
chebi:24221				3,7-dimethylocta-2,6-dien-1-ol		GLZPCOQZEFWAFX-UHFFFAOYSA-N	3,7-dimethylocta-2,6-dien-1-ol	3,7-dimethyl-2,6-octadien-1-ol	154.24932	C10H18O	[H]C(CO)=C(C)CCC=C(C)C	InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3		chebi:26199	chebi:25639		beilstein	8132082;	;lincs	LSM-36962;	;gmelin	2352439;	;formula	C10H18O
chebi:65509				bistratamide J		(4S,11S,14S,17S)-14-[(1R)-1-hydroxyethyl]-4,11,17-tri(propan-2-yl)-6,19-dithia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1(5,8)]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone	564.72100	C25H36N6O5S2	InChI=1S/C25H36N6O5S2/c1-10(2)16-22(35)31-19(13(7)32)23(36)30-18(12(5)6)25-27-15(9-38-25)21(34)29-17(11(3)4)24-26-14(8-37-24)20(33)28-16/h8-13,16-19,32H,1-7H3,(H,28,33)(H,29,34)(H,30,36)(H,31,35)/t13-,16+,17+,18+,19+/m1/s1	QYWGBWCDPYJCGC-RUZYHRDJSA-N	[H][C@]1(NC(=O)[C@@H](NC(=O)c2csc(n2)[C@@H](NC(=O)c2csc(n2)[C@@H](NC1=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O		chebi:24613		chemspider	9127119;	;pmid	12608858;	;formula	C25H36N6O5S2;	;reaxys	9455467
chebi:79565				4-Chloro-[2-(4-Pyridinyl)-1-butenyl]phenol		InChI=1S/C15H14ClN/c1-2-13(14-7-9-17-10-8-14)11-12-3-5-15(16)6-4-12/h3-11H,2H2,1H3/b13-11+	AOAIMWZHKDELLZ-ACCUITESSA-N	CC\\C(c1ccncc1)=C/c1ccc(Cl)cc1	4-[1-[(4-Chlorophenyl)methylene]propyl]pyridine	243.73100	C15H14ClN				kegg	C15045;	;formula	C15H14ClN
chebi:100366				2-[(2R,4aR,12aS)-5-methyl-8-[(2-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		C23H26N2O7S	CC1=CC=CC=C1S(=O)(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@@H](CC[C@@H](O4)CC(=O)O)N(C3=O)C	474.529	InChI=1S/C23H26N2O7S/c1-14-5-3-4-6-21(14)33(29,30)24-15-7-10-19-17(11-15)23(28)25(2)18-9-8-16(12-22(26)27)32-20(18)13-31-19/h3-7,10-11,16,18,20,24H,8-9,12-13H2,1-2H3,(H,26,27)/t16-,18-,20-/m1/s1	RXPZKEATMSRBBD-YVWKXTFCSA-N		chebi:35358		lincs	LSM-11741;	;formula	C23H26N2O7S
chebi:97592				1-[(2S,3R)-4-[(3-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea		InChI=1S/C23H31ClFN3O5S/c1-16(13-28(17(2)15-29)23(30)26-21-11-6-5-10-20(21)25)22(33-4)14-27(3)34(31,32)19-9-7-8-18(24)12-19/h5-12,16-17,22,29H,13-15H2,1-4H3,(H,26,30)/t16-,17+,22-/m0/s1	QUGGTUJVTWBVOW-JKSBSHDWSA-N	C23H31ClFN3O5S	516.028	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@H](CN(C)S(=O)(=O)C2=CC(=CC=C2)Cl)OC		chebi:35358		lincs	LSM-8971;	;formula	C23H31ClFN3O5S
chebi:119691				LSM-31136		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)CN4CCOCC4)[C@@H](C)CO	InChI=1S/C29H39N3O6S/c1-22-18-32(23(2)21-33)39(35,36)28-12-11-25(10-9-24-7-5-4-6-8-24)17-26(28)38-27(22)19-30(3)29(34)20-31-13-15-37-16-14-31/h4-12,17,22-23,27,33H,13-16,18-21H2,1-3H3/t22-,23-,27-/m0/s1	C29H39N3O6S	BANHLTBDTXCVOB-WCYRKSIYSA-N	557.704				lincs	LSM-31136;	;formula	C29H39N3O6S
chebi:66866				phosphatidylcholine 40:0		phosphatidylcholine(40:0)	C48H96NO8P	PC(40:0)	846.25150	PC 40:0	GPCho(40:0)		chebi:57643		formula	C48H96NO8P
chebi:99950				N-[(2R,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		C1CC1C(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3	370.443	QCIRQJIZWMFOON-QRVBRYPASA-N	InChI=1S/C21H26N2O4/c24-13-19-18(22-21(26)15-5-6-15)8-7-17(27-19)11-20(25)23-10-9-14-3-1-2-4-16(14)12-23/h1-4,7-8,15,17-19,24H,5-6,9-13H2,(H,22,26)/t17-,18-,19+/m1/s1	C21H26N2O4				lincs	LSM-11329;	;formula	C21H26N2O4
chebi:83003				(7-methyloctyl)sulfamate		CC(C)CCCCCCNS([O-])(=O)=O	222.32600	WRAOMSYSAAAQTR-UHFFFAOYSA-M	C9H20NO3S	InChI=1S/C9H21NO3S/c1-9(2)7-5-3-4-6-8-10-14(11,12)13/h9-10H,3-8H2,1-2H3,(H,11,12,13)/p-1	(7-methyloctyl)sulfamate		chebi:61660		reaxys	15864347;	;formula	C9H20NO3S;	;pmid	18175994
chebi:125751				[(1R)-7-methoxy-9-methyl-1'-(4-methylphenyl)sulfonyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		C23H27N3O4S	CC1=CC=C(C=C1)S(=O)(=O)N2CC3(C2)CN[C@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO	441.545	InChI=1S/C23H27N3O4S/c1-15-4-7-17(8-5-15)31(28,29)26-13-23(14-26)12-24-19(11-27)22-21(23)18-9-6-16(30-3)10-20(18)25(22)2/h4-10,19,24,27H,11-14H2,1-3H3/t19-/m0/s1	WHTCQRCGQGHDMI-IBGZPJMESA-N				lincs	LSM-37320;	;formula	C23H27N3O4S
chebi:97703				LSM-9082		593.711	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)F)C5=CC=CC=C5N2C)[C@@H](C)CO	C32H36FN3O5S	QBEIQJOXWRLXRW-BXOOBUKZSA-N	InChI=1S/C32H36FN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(27-14-7-8-15-28(27)35(31)4)26-13-6-5-10-23(26)20-41-29(21)18-34(3)42(39,40)25-12-9-11-24(33)16-25/h5-16,21-22,29,37H,17-20H2,1-4H3/t21-,22+,29+/m1/s1		chebi:46867		lincs	LSM-9082;	;formula	C32H36FN3O5S
chebi:4083				D-4-hydroxy-2-oxoglutaric acid		WXSKVKPSMAHCSG-UWTATZPHSA-N	D-4-hydroxy-2-ketoglutaric acid	O[C@H](CC(=O)C(O)=O)C(O)=O	C5H6O6	(R)-2-hydroxy-4-ketopentanedioic acid	(2R)-2-hydroxy-4-oxopentanedioic acid	(R)-2-hydroxy-4-oxopentanedioic acid	InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/t2-/m1/s1	162.09750		chebi:30923		kegg	C05946;	;formula	C5H6O6
chebi:92713				2-naphthalenecarboxylic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		C1=CC=C2C=C(C=CC2=C1)C(=O)OCC#CCSC3=NN=C(O3)C4=CC=CC5=CC=CC=C54	InChI=1S/C27H18N2O3S/c30-26(22-15-14-19-8-1-2-10-21(19)18-22)31-16-5-6-17-33-27-29-28-25(32-27)24-13-7-11-20-9-3-4-12-23(20)24/h1-4,7-15,18H,16-17H2	HVPCZZNYFVJIQI-UHFFFAOYSA-N	450.511	C27H18N2O3S		chebi:25483		lincs	LSM-2898;	;formula	C27H18N2O3S
chebi:129334				LSM-40885		QSJJIXXWPSYZRO-SLWXAUBPSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C	C23H31N3O5	429.510	InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-11-16(12-24)5-7-19(18)30-10-9-17-6-8-20(29-4)21(31-17)14-26(3)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17-,20+,21+/m1/s1		chebi:24995		lincs	LSM-40885;	;formula	C23H31N3O5
chebi:69547				7-demethoxyegonol-9(Z),12(Z)linoleate		InChI=1S/C36H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-36(37)38-24-17-18-29-20-22-32-31(25-29)27-34(41-32)30-21-23-33-35(26-30)40-28-39-33/h6-7,9-10,20-23,25-27H,2-5,8,11-19,24,28H2,1H3/b7-6-,10-9-	AABHSZUTAUSICN-HZJYTTRNSA-N	3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate	C36H46O5	558.74740	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OCCCc1ccc2oc(cc2c1)-c1ccc2OCOc2c1		chebi:35748		pmid	21939219;	;formula	C36H46O5;	;reaxys	22007795
chebi:124588				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide		InChI=1S/C30H35Cl2N3O5S/c1-20-16-35(21(2)19-36)30(37)15-23-14-24(33-41(38,39)25-7-5-4-6-8-25)10-12-28(23)40-29(20)18-34(3)17-22-9-11-26(31)27(32)13-22/h4-14,20-21,29,33,36H,15-19H2,1-3H3/t20-,21-,29-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	620.589	CBQVGICLIDWTFD-WURXVLGASA-N	C30H35Cl2N3O5S		chebi:35358		lincs	LSM-36030;	;formula	C30H35Cl2N3O5S
chebi:30729				ethylenediaminetetraacetatoferrate(1-)		UOMQUZPKALKDCA-UHFFFAOYSA-J	[FeEdta](-)	(ethane-1,2-diyldinitrilo)tetraacetatoferrate(1-)	(ethane-1,2-diyldinitrilo)tetraacetatoferrate(III)	[Fe(edta)](-)	[Fe+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O	InChI=1S/C10H16N2O8.Fe/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+3/p-4	C10H12FeN2O8	Iron(III)-edta	344.05596	Fe(III)-Edta				cas	15275-07-7;	;gmelin	34053;	;molbase	760;	;formula	C10H12FeN2O8
chebi:37663				aldehydo-glucose		aldehydo-glucose	aldehydo-gluco-hexose	rel-(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal	C6H12O6		chebi:17234		formula	C6H12O6
chebi:117313				2-[(1S,3S,4aS,9aR)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		OBJFROVCRIKTIC-IFPZXYOKSA-N	C1CCC(CC1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CN=CC=C5	C27H34N4O5	InChI=1S/C27H34N4O5/c32-16-24-26-22(12-20(35-24)13-25(33)29-15-17-5-4-10-28-14-17)21-11-19(8-9-23(21)36-26)31-27(34)30-18-6-2-1-3-7-18/h4-5,8-11,14,18,20,22,24,26,32H,1-3,6-7,12-13,15-16H2,(H,29,33)(H2,30,31,34)/t20-,22-,24-,26+/m0/s1	494.584				lincs	LSM-28762;	;formula	C27H34N4O5
chebi:17663		chebi:18659	chebi:318		(R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid		C[C@@H](O)CC(=O)O[C@H](C)CC(O)=O	C8H14O5	RILHUWWTCSDPAN-PHDIDXHHSA-N	190.19376	(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoic acid	InChI=1S/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/t5-,6-/m1/s1		chebi:33308		beilstein	6387163;	;kegg	C04546;	;reaxys	6387163;	;formula	C8H14O5
chebi:67501				gordonoside M		1089.22030	PNVAFUMGIGXLFN-IJUOOPMQSA-N	C53H84O23	1-O-[(3beta,16alpha)-3-{[6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->3)-beta-D-glucopyranuronosyl]oxy}-16-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	InChI=1S/C53H84O23/c1-21-30(57)33(60)35(62)43(70-21)75-41-31(58)24(55)20-69-46(41)73-39-37(64)40(42(66)67)74-45(38(39)65)72-29-12-13-50(6)26(49(29,4)5)11-14-51(7)27(50)10-9-22-23-17-48(2,3)15-16-53(23,28(56)18-52(22,51)8)47(68)76-44-36(63)34(61)32(59)25(19-54)71-44/h9,21,23-41,43-46,54-65H,10-20H2,1-8H3,(H,66,67)/t21-,23-,24-,25+,26-,27+,28+,29-,30-,31-,32+,33+,34-,35+,36+,37-,38+,39-,40-,41+,43-,44-,45+,46-,50-,51+,52+,53+/m0/s1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@@H]2[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6([C@H](O)C[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3(C)C)O[C@@H]([C@H]2O)C(O)=O)[C@H](O)[C@H](O)[C@H]1O		chebi:15341	chebi:33308		reaxys	21534293;	;formula	C53H84O23;	;pmid	21473609
chebi:127929				1-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C)[C@H](C)CO	InChI=1S/C21H34N4O4/c1-13(2)22-21(28)23-16-7-8-18-17(9-16)20(27)25(15(4)12-26)10-14(3)19(29-18)11-24(5)6/h7-9,13-15,19,26H,10-12H2,1-6H3,(H2,22,23,28)/t14-,15+,19+/m0/s1	C21H34N4O4	KULYSGMCKHFPFK-QMTMVMCOSA-N	406.520		chebi:35618		lincs	LSM-39485;	;formula	C21H34N4O4
chebi:2534				alamarine		InChI=1S/C19H18N2O4/c1-10(22)14-8-20-9-15-13(14)6-16-12-7-17(23)18(25-2)5-11(12)3-4-21(16)19(15)24/h5-10,22-23H,3-4H2,1-2H3/t10-/m1/s1	COc1cc2CCn3c(cc4c(cncc4c3=O)[C@@H](C)O)-c2cc1O	338.35730	2-hydroxy-12-[(1R)-1-hydroxyethyl]-3-methoxy-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one	C19H18N2O4	HDIPTJUHEOGXQC-SNVBAGLBSA-N	Alamarine		chebi:35618	chebi:35681		cas	77156-18-4;	;kegg	C09326;	;knapsack	C00001794;	;formula	C19H18N2O4
chebi:63004				sodium bromide		102.89400	Trisodium tribromide	Bromide salt of sodium	InChI=1S/BrH.Na/h1H;/q;+1/p-1	BrNa	[Na+].[Br-]	JHJLBTNAGRQEKS-UHFFFAOYSA-M	Bromnatrium				wikipedia	Sodium_bromide;	;cas	7647-15-6;	;formula	BrNa
chebi:60385				di-trans,poly-cis-tridecaprenyl diphosphate(3-)		C65H105O7P2	1060.47250	InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/p-3/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49-,65-51-	di-trans,deca-cis-tridecaprenyl diphosphate	(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42E,46E)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-yl diphosphate	di-trans,poly-cis-tridecaprenyl diphosphate trianion	DZNALTJEOIIEJL-AIPXUUHZSA-K	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O				formula	C65H105O7P2
chebi:123066				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		DSSRCRDYJCNLRE-FVSDWULHSA-N	485.531	InChI=1S/C25H31N3O7/c1-32-10-9-26-23(30)13-18-12-20-19-11-16(5-8-21(19)35-24(20)22(14-29)34-18)28-25(31)27-15-3-6-17(33-2)7-4-15/h3-8,11,18,20,22,24,29H,9-10,12-14H2,1-2H3,(H,26,30)(H2,27,28,31)/t18-,20+,22-,24-/m0/s1	C25H31N3O7	COCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)OC				lincs	LSM-34509;	;formula	C25H31N3O7
chebi:75709				petunidin 3-O-(6-O-(E)-4-coumaroyl-beta-D-glucoside)		625.55360	2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside	KTFQEFWNLAUGAX-VEZAKBLNSA-O	petunidin-3-O-(6-O-trans-p-coumaryl-beta-D-glucoside)	COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\\C=C\\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12,24,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t24-,27-,28+,29-,31-/m1/s1	C31H29O14		chebi:35618	chebi:22798	chebi:36087		reaxys	9605417;	;formula	C31H29O14
chebi:96153				N-[[(2R,3S)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@H]1CN(C)C(=O)CC3=CC=NC=C3)[C@H](C)CO	InChI=1S/C26H32N4O5/c1-17-14-30(18(2)16-31)26(34)22-11-21(6-5-19(3)32)13-28-25(22)35-23(17)15-29(4)24(33)12-20-7-9-27-10-8-20/h7-11,13,17-19,23,31-32H,12,14-16H2,1-4H3/t17-,18+,19+,23-/m0/s1	480.557	XXZIILLLBOPLBY-LVBDUCALSA-N	C26H32N4O5		chebi:35618		lincs	LSM-7532;	;formula	C26H32N4O5
chebi:113071				5-bromo-6-chloro-N-(4-methyl-2-pyridinyl)-3-pyridinesulfonamide		InChI=1S/C11H9BrClN3O2S/c1-7-2-3-14-10(4-7)16-19(17,18)8-5-9(12)11(13)15-6-8/h2-6H,1H3,(H,14,16)	CC1=CC(=NC=C1)NS(=O)(=O)C2=CC(=C(N=C2)Cl)Br	362.631	RNRILTCDKAMZEO-UHFFFAOYSA-N	C11H9BrClN3O2S		chebi:35358		lincs	LSM-24481;	;formula	C11H9BrClN3O2S
chebi:95725				3-(1,3-benzodioxol-5-yl)-1-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		592.665	C30H32N4O7S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	OYKBHWDUAQJSNT-CZBREUMFSA-N	InChI=1S/C30H32N4O7S/c1-20-16-34(21(2)18-35)42(37,38)29-9-6-23(5-4-22-10-12-31-13-11-22)14-27(29)41-28(20)17-33(3)30(36)32-24-7-8-25-26(15-24)40-19-39-25/h6-15,20-21,28,35H,16-19H2,1-3H3,(H,32,36)/t20-,21-,28-/m0/s1				lincs	LSM-7104;	;formula	C30H32N4O7S
chebi:76516				octadec-9-ynoyl-[acyl-carrier protein]		CCCCCCCCC#CCCCCCCCC(=O)S*	C18H31OSR		chebi:16018		formula	C18H31OSR
chebi:67870				15,16-epoxy-8alpha-(benzoyloxy)methyl-2-oxocleroda-3,13(16),14-trien-18-oic acid, (rel)-		C27H30O6	450.52350	rel-(4aR,5S,6S,8aS)-6-[(benzoyloxy)methyl]-5-[2-(3-furyl)ethyl]-5,8a-dimethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid	InChI=1S/C27H30O6/c1-26(11-8-18-10-13-32-16-18)20(17-33-25(31)19-6-4-3-5-7-19)9-12-27(2)22(24(29)30)14-21(28)15-23(26)27/h3-7,10,13-14,16,20,23H,8-9,11-12,15,17H2,1-2H3,(H,29,30)/t20-,23-,26+,27+/m0/s1	[H][C@@]12CC(=O)C=C(C(O)=O)[C@@]1(C)CC[C@@H](COC(=O)c1ccccc1)[C@@]2(C)CCc1ccoc1	VMVRDPXOFKPSSN-KQCYOHNVSA-N				pmid	21381684;	;formula	C27H30O6
chebi:75639				holothurin A3 acid		InChI=1S/C54H86O28S/c1-22-39(78-45-38(65)41(33(60)26(20-56)76-45)79-44-37(64)40(72-9)32(59)25(19-55)75-44)35(62)36(63)43(74-22)80-42-34(61)27(82-83(69,70)71)21-73-46(42)77-31-13-15-50(6)24-18-30(58)54-47(66)81-52(8,29(57)12-14-48(2,3)67)53(54,68)17-16-51(54,7)23(24)10-11-28(50)49(31,4)5/h18,22-23,25-28,30-46,55-56,58-65,67-68H,10-17,19-21H2,1-9H3,(H,69,70,71)/t22-,23-,25-,26-,27-,28+,30+,31+,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,50-,51+,52+,53+,54?/m1/s1	(3beta,12alpha,13xi)-12,17,25-trihydroxy-18,22-dioxo-18,20-epoxylanost-9(11)-en-3-yl 3-O-methyl-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-6-deoxy-beta-D-glucopyranosyl-(1->2)-4-O-sulfo-beta-D-xylopyranoside	[H][C@]1(O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](CO[C@@]1([H])O[C@H]1CC[C@]2(C)C3=C[C@H](O)C45C(=O)O[C@@](C)(C(=O)CCC(C)(C)O)[C@@]4(O)CC[C@@]5(C)[C@]3([H])CC[C@@]2([H])C1(C)C)OS(O)(=O)=O	FMMWZTLBFOGILB-AYCVDNBDSA-N	C54H86O28S	1215.30900		chebi:37839		formula	C54H86O28S
chebi:39045				2-[bis(2-hydroxyethyl)ammonio]ethanesulfonate		2-[bis(2-hydroxyethyl)ammonio]ethanesulfonate	213.25304	[H][N+](CCO)(CCO)CCS([O-])(=O)=O	AJTVSSFTXWNIRG-UHFFFAOYSA-N	InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)	C6H15NO5S		chebi:62081	chebi:39043		formula	C6H15NO5S
chebi:51683				methoxybenzene		methoxybenzenes		chebi:35618		formula	
chebi:106784				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		LFCBJIZGBQWHQM-QTLXSIBASA-N	C35H46N4O5	602.765	InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27+,33-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-18139;	;formula	C35H46N4O5
chebi:77770				3',5-dihydroxy-3,4',7-trimethoxyflavone(1-)		KPCRYSMUMBNTCK-UHFFFAOYSA-M	2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4-oxo-4H-chromen-5-olate	COc1cc([O-])c2c(c1)oc(-c1ccc(OC)c(O)c1)c(OC)c2=O	C18H15O7	3',5-dihydroxy-3,4',7-trimethoxyflavone	InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3/p-1	343.30800				formula	C18H15O7
chebi:106687				N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		VAJTWMVZCANAHM-YZZKKUAISA-N	445.596	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C	C25H39N3O4	InChI=1S/C25H39N3O4/c1-17-14-27(3)18(2)16-32-22-13-20(26-24(29)19-9-7-6-8-10-19)11-12-21(22)25(30)28(4)15-23(17)31-5/h11-13,17-19,23H,6-10,14-16H2,1-5H3,(H,26,29)/t17-,18+,23+/m0/s1		chebi:24995		lincs	LSM-18045;	;formula	C25H39N3O4
chebi:133781				Pyranonigrin J		RUURYCUIDCAXSP-OSDNNVOJSA-N	InChI=1S/C17H23NO4/c1-2-3-4-5-6-7-8-9-10-11-14(20)15-16(21)13(12-19)18-17(15)22/h6-11,13,19-20H,2-5,12H2,1H3,(H,18,22)/b7-6+,9-8+,11-10+,15-14-	C\\1(NC(C(/C1=C(\\C=C\\C=C\\C=C\\CCCCC)/O)=O)CO)=O	C17H23NO4	305.369		chebi:74223		formula	C17H23NO4
chebi:73098				(S)-mallotophilippen E		C30H34O6	InChI=1S/C30H34O6/c1-18(2)7-6-15-30(5)16-14-22-27(34)21(11-8-19(3)4)28(35)26(29(22)36-30)24(32)13-10-20-9-12-23(31)25(33)17-20/h7-10,12-14,16-17,31,33-35H,6,11,15H2,1-5H3/b13-10+/t30-/m0/s1	SEHURCMYIALHJN-NEUDONKMSA-N	490.58740	(2E)-1-[(2S)-5,7-dihydroxy-2-methyl-6-(3-methylbut-2-en-1-yl)-2-(4-methylpent-3-en-1-yl)-2H-chromen-8-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one	CC(C)=CCC[C@]1(C)Oc2c(C=C1)c(O)c(CC=C(C)C)c(O)c2C(=O)\\C=C\\c1ccc(O)c(O)c1		chebi:73097		formula	C30H34O6
chebi:125323				N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]-2-pyridinecarboxamide		342.352	C20H14N4O2	QLAGTTKXNSYXDL-UHFFFAOYSA-N	InChI=1S/C20H14N4O2/c25-19(17-11-5-6-12-21-17)23-14-8-2-1-7-13(14)18-20(26)24-16-10-4-3-9-15(16)22-18/h1-12H,(H,23,25)(H,24,26)	C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NC(=O)C4=CC=CC=N4				lincs	LSM-36795;	;formula	C20H14N4O2
chebi:37450		chebi:1190	chebi:19676		2-methoxyestrone 3-glucosiduronic acid		InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1	476.51618	NZTHZDNDYACBSX-FJNWEKAQSA-N	2-methoxy-17-oxoestra-1(10),2,4-trien-3-yl beta-D-glucopyranosiduronic acid	2-Methoxyestrone 3-glucuronide	2-methoxyestrone 3-glucuronoside	2-Methoxyestrone-3-glucuronide	[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)c(OC)cc21	C25H32O9		chebi:26763		cas	25577-70-2;	;kegg	C11132;	;formula	C25H32O9;	;lipid_maps_instance	LMST05010010
chebi:48883				physostigmine salicylate		Antilirium	InChI=1S/C15H21N3O2.C7H6O3/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;8-6-4-2-1-3-5(6)7(9)10/h5-6,9,13H,7-8H2,1-4H3,(H,16,19);1-4,8H,(H,9,10)/t13-,15+;/m1./s1	C22H27N3O5	413.46700	OC(=O)c1ccccc1O.[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NC)ccc1N2C	(3aS,8aR)-1,3a,8-trimethyl-5-(methylcarbamoyloxy)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indolium salicylate	HZOTZTANVBDFOF-PBCQUBLHSA-N	C15H21N3O2.C7H6O3				kegg	D02418;	;formula	C22H27N3O5	C15H21N3O2.C7H6O3
chebi:29055		chebi:11698	chebi:19890		3,4-dihydroxyphenylpyruvate		195.14890	LQQFFJFGLSKYIR-UHFFFAOYSA-M	3-(3,4-dihydroxyphenyl)-2-oxopropanoate	InChI=1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)/p-1	Oc1ccc(CC(=O)C([O-])=O)cc1O	C9H7O5		chebi:35179		formula	C9H7O5
chebi:57674				N-acylsphingosine 1-phosphate(2-)		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])([O-])=O)NC([*])=O	ceramide 1-phosphate(2-)	C19H35NO6PR	N-acylsphingosine 1-phosphate		chebi:84404		formula	C19H35NO6PR
chebi:31086				2-O-Acetylpseudolycorine		InChI=1S/C18H21NO5/c1-9(20)24-15-5-10-3-4-19-8-11-6-14(23-2)13(21)7-12(11)16(17(10)19)18(15)22/h5-7,15-18,21-22H,3-4,8H2,1-2H3/t15-,16-,17+,18+/m0/s1	COc1cc2CN3CCC4=C[C@H](OC(C)=O)[C@@H](O)[C@H]([C@H]34)c2cc1O	2-O-Acetylpseudolycorine	331.364	GLXYETATWBSVGO-WNRNVDISSA-N	C18H21NO5				kegg	C12237;	;knapsack	C00024353;	;formula	C18H21NO5
chebi:108062				6-(1,3-benzodioxol-5-ylmethylamino)-3-(2-methylphenyl)-1H-pyrimidine-2,4-dione		351.357	InChI=1S/C19H17N3O4/c1-12-4-2-3-5-14(12)22-18(23)9-17(21-19(22)24)20-10-13-6-7-15-16(8-13)26-11-25-15/h2-9,20H,10-11H2,1H3,(H,21,24)	C19H17N3O4	FJQDOKIZVVBMDL-UHFFFAOYSA-N	CC1=CC=CC=C1N2C(=O)C=C(NC2=O)NCC3=CC4=C(C=C3)OCO4				lincs	LSM-19439;	;formula	C19H17N3O4
chebi:68444				1-methyl-7H-xanthine		C6H6N4O2	Cn1c(=O)[nH]c2nc[nH]c2c1=O	1-methyl-3,7-dihydro-1H-purine-2,6-dione	InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)	MVOYJPOZRLFTCP-UHFFFAOYSA-N	166.13740				kegg	C16358;	;hmdb	HMDB10738;	;formula	C6H6N4O2;	;cas	6136-37-4;	;reaxys	171507;	;metacyc	CPD-9025;	;pmid	22770225
chebi:121522				3-[(2-oxo-1-benzopyran-4-yl)thio]-2-butenoic acid ethyl ester		C15H14O4S	290.336	CCOC(=O)C=C(C)SC1=CC(=O)OC2=CC=CC=C21	DSVYARVFQKRRBA-UHFFFAOYSA-N	InChI=1S/C15H14O4S/c1-3-18-14(16)8-10(2)20-13-9-15(17)19-12-7-5-4-6-11(12)13/h4-9H,3H2,1-2H3				lincs	LSM-32965;	;formula	C15H14O4S
chebi:94146				1-(4-chlorophenyl)-2-[5-(1-pyrrolidinyl)-2-tetrazolyl]ethanone oxime		FEIVAVGJDLYRJL-UHFFFAOYSA-N	C13H15ClN6O	InChI=1S/C13H15ClN6O/c14-11-5-3-10(4-6-11)12(17-21)9-20-16-13(15-18-20)19-7-1-2-8-19/h3-6,21H,1-2,7-9H2	C1CCN(C1)C2=NN(N=N2)CC(=NO)C3=CC=C(C=C3)Cl	306.751		chebi:23665		lincs	LSM-4760;	;formula	C13H15ClN6O
chebi:110				(-)-Quebrachamine		Quebrachamine	282.424	C19H26N2	CC[C@]12CCC[N@@](C1)CCc1c(CC2)[nH]c2ccccc12	FDNDLNFGITWTOZ-LJQANCHMSA-N	(-)-Quebrachamine	InChI=1S/C19H26N2/c1-2-19-10-5-12-21(14-19)13-9-16-15-6-3-4-7-17(15)20-18(16)8-11-19/h3-4,6-7,20H,2,5,8-14H2,1H3/t19-/m1/s1				cas	4850-21-9;	;kegg	C09235;	;knapsack	C00001761;	;formula	C19H26N2
chebi:61814				beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Sph		beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Sph	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](N)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	ARKDJZHBBZECNE-LSYRYXEQSA-N	C18-lyso-GM1	C55H97N3O30	InChI=1S/C55H97N3O30/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(66)27(56)24-79-51-43(75)41(73)45(33(22-62)82-51)84-53-44(76)49(88-55(54(77)78)18-29(67)35(57-25(2)64)48(87-55)37(69)30(68)19-59)46(34(23-63)83-53)85-50-36(58-26(3)65)47(39(71)32(21-61)80-50)86-52-42(74)40(72)38(70)31(20-60)81-52/h16-17,27-53,59-63,66-76H,4-15,18-24,56H2,1-3H3,(H,57,64)(H,58,65)(H,77,78)/b17-16+/t27-,28+,29-,30+,31+,32+,33+,34+,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47+,48+,49+,50-,51+,52-,53-,55-/m0/s1	(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	1280.36080	Lyso-GM1				reaxys	9689423;	;formula	C55H97N3O30;	;pmid	16341241
chebi:77249				rosuvastatin calcium		Crestor	1001.13700	ZD 4522	calcium bis[(3R,5S,6E)-7-{4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoate]	[Ca++].CC(C)c1nc(nc(-c2ccc(F)cc2)c1\\C=C\\[C@@H](O)C[C@@H](O)CC([O-])=O)N(C)S(C)(=O)=O.CC(C)c1nc(nc(-c2ccc(F)cc2)c1\\C=C\\[C@@H](O)C[C@@H](O)CC([O-])=O)N(C)S(C)(=O)=O	LALFOYNTGMUKGG-BGRFNVSISA-L	Rosuvastatin hemicalcium	C44H54CaF2N6O12S2	InChI=1S/2C22H28FN3O6S.Ca/c2*1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h2*5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;;+2/p-2/b2*10-9+;/t2*16-,17-;/m11./s1		chebi:83765		wikipedia	Rosuvastatin;	;kegg	D01915;	;hmdb	HMDB15230;	;formula	C44H54CaF2N6O12S2;	;drugbank	DB01098;	;cas	147098-20-2;	;patent	WO2012002741	EP2298745	WO2012016479	WO2008015563;	;pmid	24386659	20401351	23999225	21963479	23019718	24012665	23675248	23066186	23574635	22944060	21694991	20852754	23823872	23469685	22896825	20448862;	;reaxys	7740139
chebi:79647				Estra-1,3,5(10)-triene-2,17beta-diol		YEOSPIFUAAHCPK-YFUQURRKSA-N	272.38200	InChI=1S/C18H24O2/c1-18-9-8-13-14(16(18)6-7-17(18)20)5-3-11-2-4-12(19)10-15(11)13/h2,4,10,13-14,16-17,19-20H,3,5-9H2,1H3/t13-,14+,16-,17-,18-/m0/s1	2-Hydroxy-3-deoxyestradiol	C18H24O2	C[C@]12CC[C@H]3[C@@H](CCc4ccc(O)cc34)[C@@H]1CC[C@@H]2O				cas	2259-89-4;	;kegg	C15129;	;formula	C18H24O2
chebi:65978				gnidilatimonoein		[H][C@]12OC3(OC4(C(C)C(OC(=O)\\C=C\\c5ccccc5)[C@@]1(O3)C(C)=C)C1C=C(C)CC1(O)C(O)C1(CO)OC1C24)\\C=C\\CCCCCCC	InChI=1S/C39H50O9/c1-6-7-8-9-10-11-15-20-37-46-33-30-32-36(23-40,45-32)34(42)35(43)22-25(4)21-28(35)39(30,48-37)26(5)31(38(33,47-37)24(2)3)44-29(41)19-18-27-16-13-12-14-17-27/h12-21,26,28,30-34,40,42-43H,2,6-11,22-23H2,1,3-5H3/b19-18+,20-15+/t26?,28?,30?,31?,32?,33-,34?,35?,36?,37?,38+,39?/m1/s1	662.80890	KEUMOFLVVHIGDK-VTQXMHCUSA-N	C39H50O9	(3aR,10aS)-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-2-[(1E)-non-1-en-1-yl]-10a-(prop-1-en-2-yl)-3a,3c,4a,5,5a,6,8a,9,10,10a-decahydro-3bH-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-10-yl (2E)-3-phenylprop-2-enoate		chebi:32955	chebi:36087		pmid	22615651	15344420	14761668	21476989	17366739;	;formula	C39H50O9;	;reaxys	10048596
chebi:133089				o-cresol hydrogen sulfate		o-Methylphenyl sulfate	o-Tolyl sulfate	CYGSXDXRHXMAOV-UHFFFAOYSA-N	C=1C=CC=C(C1C)OS(O)(=O)=O	188.202	o-cresol sulfate	InChI=1S/C7H8O4S/c1-6-4-2-3-5-7(6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)	o-cresolsulfuric acid	Sulfuric acid, mono-o-tolyl ester	C7H8O4S	2-methylphenyl hydrogen sulfate	(2-Methylphenyl) sulfate		chebi:37919		cas	3233-56-5;	;reaxys	2098643;	;formula	C7H8O4S
chebi:123602				1-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2-fluorophenyl)urea		C1C[C@H]([C@H](O[C@@H]1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CO)NC(=O)NC3=CC=CC=C3F	InChI=1S/C21H25ClFN3O5S/c22-14-5-8-16(9-6-14)32(29,30)24-12-11-15-7-10-19(20(13-27)31-15)26-21(28)25-18-4-2-1-3-17(18)23/h1-6,8-9,15,19-20,24,27H,7,10-13H2,(H2,25,26,28)/t15-,19+,20+/m0/s1	FXQPIHLBIKTXQP-CWFSZBLJSA-N	485.959	C21H25ClFN3O5S				lincs	LSM-35044;	;formula	C21H25ClFN3O5S
chebi:124929				4-[3-fluoro-5-(4-morpholinyl)phenyl]-N-[4-[3-(4-morpholinyl)-1,2,4-triazol-1-yl]phenyl]-2-pyrimidinamine		C1COCCN1C2=CC(=CC(=C2)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5C=NC(=N5)N6CCOCC6)F	502.544	InChI=1S/C26H27FN8O2/c27-20-15-19(16-23(17-20)33-7-11-36-12-8-33)24-5-6-28-25(31-24)30-21-1-3-22(4-2-21)35-18-29-26(32-35)34-9-13-37-14-10-34/h1-6,15-18H,7-14H2,(H,28,30,31)	C26H27FN8O2	AHMHIFXJPSHHPH-UHFFFAOYSA-N				lincs	LSM-36386;	;formula	C26H27FN8O2
chebi:49058				L-erythronic acid		136.10332	L-erythronic acid	JPIJQSOTBSSVTP-HRFVKAFMSA-N	(2S,3S)-2,3,4-trihydroxybutanoic acid	C4H8O5	InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m0/s1	OC[C@H](O)[C@H](O)C(O)=O		chebi:37654		beilstein	1722839;	;formula	C4H8O5
chebi:112260				2-chloro-N-[4-[(3,4-dimethylphenyl)thio]phenyl]acetamide		305.824	C16H16ClNOS	ORXIIDGKDCBEGL-UHFFFAOYSA-N	CC1=C(C=C(C=C1)SC2=CC=C(C=C2)NC(=O)CCl)C	InChI=1S/C16H16ClNOS/c1-11-3-6-15(9-12(11)2)20-14-7-4-13(5-8-14)18-16(19)10-17/h3-9H,10H2,1-2H3,(H,18,19)		chebi:35683		lincs	LSM-23672;	;formula	C16H16ClNOS
chebi:58616				2-methyl-4-oxo-1,4-dihydroquinolin-3-olate		2-methyl-4-oxo-1,4-dihydroquinolin-3-olate	InChI=1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)/p-1	C10H8NO2	Cc1[nH]c2ccccc2c(=O)c1[O-]	FSCXZVPPDJYLDD-UHFFFAOYSA-M	174.17600				formula	C10H8NO2
chebi:38428				3-chloromuconic acid		C6H5ClO4	ICMVYBXQDUXEEE-UHFFFAOYSA-N	[H]C(=CC(Cl)=C([H])C(O)=O)C(O)=O	176.55420	3-chloro-2,4-hexadienedioic acid	3-chlorohexa-2,4-dienedioic acid	InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)		chebi:38429		cas	20665-95-6;	;formula	C6H5ClO4
chebi:17194		chebi:3180	chebi:13919	chebi:22932		bromochloromethane		chloromethyl bromide	129.38328	monochloromonobromomethane	Methylene chlorobromide	InChI=1S/CH2BrCl/c2-1-3/h1H2	bromo(chloro)methane	ClCBr	Bromochloromethane	chlorobromomethane	JPOXNPPZZKNXOV-UHFFFAOYSA-N	CH2BrCl				wikipedia	Bromochloromethane;	;beilstein	1730801;	;kegg	C02661;	;gmelin	25577;	;formula	CH2BrCl;	;cas	74-97-5;	;metacyc	CPD-614;	;pmid	23638678	22719758	19243639;	;reaxys	1730801
chebi:30911		chebi:9201	chebi:26726	chebi:33796	chebi:33795	chebi:26724	chebi:15093		glucitol		rel-(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol	C6H14O6	sorbitol	gulitol	Sorbitol	glucitol		chebi:24583		beilstein	1721909;	;wikipedia	Sorbitol;	;gmelin	83165;	;formula	C6H14O6
chebi:122831				N-[(1S,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		InChI=1S/C22H30N2O6/c1-24(2)20(26)11-15-10-17-16-9-14(23-22(27)13-5-7-28-8-6-13)3-4-18(16)30-21(17)19(12-25)29-15/h3-4,9,13,15,17,19,21,25H,5-8,10-12H2,1-2H3,(H,23,27)/t15-,17+,19-,21-/m0/s1	418.484	DXZPRIFIKXELJX-MRCYXTNMSA-N	C22H30N2O6	CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4CCOCC4				lincs	LSM-34274;	;formula	C22H30N2O6
chebi:92621				(2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-propanol		C21H27NO2	InChI=1S/C21H27NO2/c1-2-16-8-4-6-13-21(16)24-15-18(23)14-22-20-12-7-10-17-9-3-5-11-19(17)20/h3-6,8-9,11,13,18,20,22-23H,2,7,10,12,14-15H2,1H3/t18-,20-/m0/s1	325.445	CCC1=CC=CC=C1OC[C@H](CN[C@H]2CCCC3=CC=CC=C23)O	VFDHMSXXELYMRW-ICSRJNTNSA-N				lincs	LSM-2774;	;formula	C21H27NO2
chebi:30066		chebi:26966	chebi:15236		thioglycolate(1-)		mercaptoacetate	[O-]C(=O)CS	InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-1	thioglycollate	sulfanylacetate	91.11002	C2H3O2S	CWERGRDVMFNCDR-UHFFFAOYSA-M		chebi:35757		beilstein	3903690;	;gmelin	324390;	;formula	C2H3O2S
chebi:125220				(3R,4S,6R,7R,8S,8aS)-8-carbamoyl-5'-[2-(1-cyclohexenyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]carboxylic acid 2-methoxyethyl ester		795.877	InChI=1S/C47H45N3O9/c1-56-27-28-58-46(55)49-36-24-23-31(22-21-30-13-5-2-6-14-30)29-35(36)47(45(49)54)38(43(48)52)40-44(53)59-41(33-17-9-4-10-18-33)39(32-15-7-3-8-16-32)50(40)42(47)34-19-11-12-20-37(34)57-26-25-51/h3-4,7-13,15-20,23-24,29,38-42,51H,2,5-6,14,25-28H2,1H3,(H2,48,52)/t38-,39-,40-,41+,42+,47-/m0/s1	C47H45N3O9	PVRHXCBEYGWIEF-AEWJWUJOSA-N	COCCOC(=O)N1C2=C(C=C(C=C2)C#CC3=CCCCC3)[C@]4(C1=O)[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC=CC=C6OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N				lincs	LSM-36688;	;formula	C47H45N3O9
chebi:55536				(2R,3S)-2-hydroxy-3-methylpentanoic acid		RILPIWOPNGRASR-CRCLSJGQSA-N	(2R,3S)-HMVA	HMVA	(2R,3S)-isoleucic acid	132.15770	(2R,3S)-2-hydroxy-3-methylpentanoic acid	InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5+/m0/s1	CC[C@H](C)[C@@H](O)C(O)=O	C6H12O3	(R,S)-isoleucic acid	(2R,3S)-2-hydroxy-3-methylvaleric acid		chebi:17893	chebi:133083		beilstein	1721800;	;pmid	1429566;	;formula	C6H12O3
chebi:108510				3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium		C8H6N4O2	XWPXFMYATLQBKY-UHFFFAOYSA-N	190.159	InChI=1S/C8H6N4O2/c13-12-7-2-1-6-5(3-4-9-10-6)8(7)11-14-12/h3-4H,1-2H2	C1CC2=[N+](ON=C2C3=C1N=NC=C3)[O-]				lincs	LSM-19886;	;formula	C8H6N4O2
chebi:96565				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-2-phenylacetamide		C24H35N5O4	InChI=1S/C24H35N5O4/c1-18-13-29(19(2)16-30)23(31)10-7-11-28-14-21(25-26-28)17-33-22(18)15-27(3)24(32)12-20-8-5-4-6-9-20/h4-6,8-9,14,18-19,22,30H,7,10-13,15-17H2,1-3H3/t18-,19-,22+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)CC3=CC=CC=C3)N=N2)[C@@H](C)CO	457.567	GMDADKPJAYHJFG-CNNODRBYSA-N		chebi:24995		lincs	LSM-7944;	;formula	C24H35N5O4
chebi:73518				Ile-Leu-Trp-Trp		CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	ILWW	616.75040	L-isoleucyl-L-leucyl-L-tryptophyl-L-tryptophan	InChI=1S/C34H44N6O5/c1-5-20(4)30(35)33(43)39-27(14-19(2)3)31(41)38-28(15-21-17-36-25-12-8-6-10-23(21)25)32(42)40-29(34(44)45)16-22-18-37-26-13-9-7-11-24(22)26/h6-13,17-20,27-30,36-37H,5,14-16,35H2,1-4H3,(H,38,41)(H,39,43)(H,40,42)(H,44,45)/t20-,27-,28-,29-,30-/m0/s1	I-L-W-W	C34H44N6O5	DGPLWSJZLQMHSN-FXFLXJQASA-N	L-Ile-L-Leu-L-Trp-L-Trp		chebi:48030		formula	C34H44N6O5
chebi:123882				1-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		InChI=1S/C33H50N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h7-9,13-16,18,23-26,31,38H,10-12,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25+,26+,31-/m0/s1	582.775	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	C33H50N4O5	SIHQACFNVCTPOW-PXFJVXAFSA-N		chebi:24995		lincs	LSM-35324;	;formula	C33H50N4O5
chebi:52741				(2-chloroethyl)phosphonic acid		Chloroethylphosphonic acid	2-Cepa	(2-chloroethyl)phosphonic acid	144.49400	C2H6ClO3P	2-Chloraethyl-phosphonsaeure	UDPGUMQDCGORJQ-UHFFFAOYSA-N	InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)	Ethephon	OP(O)(=O)CCCl	Acide chloro-2-ethyl-phosphonique	2-Chloroethanephosphonic acid				beilstein	1751208;	;cas	16672-87-0;	;kegg	C18399;	;gmelin	745885;	;formula	C2H6ClO3P
chebi:48979				acetoxysulfonic acid		acetyl hydrogen sulfate	CC(=O)OS(O)(=O)=O	acetyl sulfate	O-monoacetyl sulfate	C2H4O5S	(acetyloxy)sulfonic acid	InChI=1S/C2H4O5S/c1-2(3)7-8(4,5)6/h1H3,(H,4,5,6)	Acetylschwefelsauere	140.11616	acetylsulfuric acid	HZWXJJCSDBQVLF-UHFFFAOYSA-N		chebi:37875		beilstein	1812130;	;gmelin	1850058;	;reaxys	1812130;	;formula	C2H4O5S
chebi:109682				LSM-21110		CCN1C2=CC=CC3=C2C(=CC=C3)S1(=O)=O	C12H11NO2S	233.288	FMQSQMHNQGKEMO-UHFFFAOYSA-N	InChI=1S/C12H11NO2S/c1-2-13-10-7-3-5-9-6-4-8-11(12(9)10)16(13,14)15/h3-8H,2H2,1H3				lincs	LSM-21110;	;formula	C12H11NO2S
chebi:92				(-)-hygrine		141.21080	1-[(2S)-1-methylpyrrolidin-2-yl]acetone	CN1CCC[C@H]1CC(C)=O	ADKXZIOQKHHDNQ-QMMMGPOBSA-N	(-)-Hygrine	(S)-hygrine	C8H15NO	InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m0/s1	1-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one		chebi:84448		cas	65941-22-2;	;kegg	C11359;	;formula	C8H15NO;	;beilstein	80978;	;pmid	22644	42747;	;knapsack	C00002046
chebi:110783				2-[[(5S,6R,9R)-14-[[(2-fluoroanilino)-oxomethyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]methyl]benzoic acid		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4C(=O)O	C32H37FN4O6	UVCFUAKKGJETNH-GVNDJSPXSA-N	592.659	InChI=1S/C32H37FN4O6/c1-20-16-37(17-22-9-5-6-10-24(22)31(39)40)21(2)19-43-28-15-23(34-32(41)35-27-12-8-7-11-26(27)33)13-14-25(28)30(38)36(3)18-29(20)42-4/h5-15,20-21,29H,16-19H2,1-4H3,(H,39,40)(H2,34,35,41)/t20-,21-,29-/m1/s1		chebi:24995		lincs	LSM-22227;	;formula	C32H37FN4O6
chebi:129414				[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone		420.545	COC1=CC=CC(=C1)C2=CC3=C(C=C2)N[C@@H]([C@H]4[C@@H]3N(CC4)C(=O)C5CCCCC5)CO	C26H32N2O3	InChI=1S/C26H32N2O3/c1-31-20-9-5-8-18(14-20)19-10-11-23-22(15-19)25-21(24(16-29)27-23)12-13-28(25)26(30)17-6-3-2-4-7-17/h5,8-11,14-15,17,21,24-25,27,29H,2-4,6-7,12-13,16H2,1H3/t21-,24+,25-/m0/s1	GXVWFRBIVXCGPX-GPUOULLFSA-N				lincs	LSM-40965;	;formula	C26H32N2O3
chebi:67093				N-(acyl)-heptadecasphing-4-enine-1-phosphocholine		477.59490	N-acylheptadecasphing-4-enine-1-phosphocholine	CCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C17-ceramide-1-phosphochloline	C23H46N2O6PR		chebi:64583		formula	C23H46N2O6PR
chebi:91209				glycosmisic acid		C20H20O7	G(8-5)FA	(2E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid	FHYQIQMSODIFCP-ZZXKWVIFSA-N	C=12OC(C(C1C=C(C=C2OC)/C=C/C(O)=O)CO)C3=CC(=C(C=C3)O)OC	372.369	InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+		chebi:15734	chebi:25235	chebi:79020		pmid	25457500;	;cba	368656;	;formula	C20H20O7;	;reaxys	26424304
chebi:31952				Oxypertine		C23H29N3O2	Oxypertine				cas	153-87-7;	;kegg	D01219;	;formula	C23H29N3O2
chebi:60316				alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-D-GlcNAc		[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO	C32H51NO27	InChI=1S/C32H51NO27/c1-9(36)33-17-22(46)20(44)16(56-26(17)47)8-55-31(28(50)51)4-15(21(45)24(59-31)13(40)6-35)57-32(29(52)53)3-11(38)19(43)25(60-32)14(41)7-54-30(27(48)49)2-10(37)18(42)23(58-30)12(39)5-34/h10-26,34-35,37-47H,2-8H2,1H3,(H,33,36)(H,48,49)(H,50,51)(H,52,53)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26?,30-,31-,32-/m1/s1	ZXBBLGDMKRUAFL-GGDSRLJSSA-N	881.73780	alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-GlcNAc	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-D-glucopyranose				pmid	1372290;	;formula	C32H51NO27
chebi:103615				LSM-14959		CCCN1[C@H]2CN3C(=O)C=CC=C3[C@@H]1[C@@H]([C@H]2CO)C(=O)N(C)C	C17H25N3O3	319.399	InChI=1S/C17H25N3O3/c1-4-8-19-13-9-20-12(6-5-7-14(20)22)16(19)15(11(13)10-21)17(23)18(2)3/h5-7,11,13,15-16,21H,4,8-10H2,1-3H3/t11-,13-,15+,16+/m0/s1	OCXQXADZMXZZGR-DDUYRFODSA-N		chebi:46770		lincs	LSM-14959;	;formula	C17H25N3O3
chebi:122688				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		C24H34F3N5O5S	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	InChI=1S/C24H34F3N5O5S/c1-16-11-32(9-8-24(25,26)27)17(2)14-37-20-7-6-18(29-38(34,35)22-13-30(3)15-28-22)10-19(20)23(33)31(4)12-21(16)36-5/h6-7,10,13,15-17,21,29H,8-9,11-12,14H2,1-5H3/t16-,17-,21+/m0/s1	561.619	QGILEVYYFFUMMM-XGHQBKJUSA-N		chebi:24995		lincs	LSM-34131;	;formula	C24H34F3N5O5S
chebi:75368				isovitexin 7-O-[feruloyl]-glucoside		(1S)-1,5-anhydro-1-[5-hydroxy-7-({6-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-D-glucopyranosyl}oxy)-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol	C37H38O18	QPRAHMMZLWQOGS-QJBYDKKXSA-N	COc1cc(\\C=C\\C(=O)OCC2OC(Oc3cc4oc(cc(=O)c4c(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	InChI=1S/C37H38O18/c1-50-21-10-15(2-8-18(21)40)3-9-26(42)51-14-25-30(44)33(47)35(49)37(55-25)54-23-12-22-27(19(41)11-20(52-22)16-4-6-17(39)7-5-16)31(45)28(23)36-34(48)32(46)29(43)24(13-38)53-36/h2-12,24-25,29-30,32-40,43-49H,13-14H2,1H3/b9-3+/t24-,25?,29-,30-,32+,33+,34-,35-,36+,37?/m1/s1	770.68680		chebi:36087		formula	C37H38O18
chebi:106484				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C20H31N3O4/c1-6-19(24)22-15-7-8-17-16(9-15)20(25)23(4)11-18(26-5)13(2)10-21-14(3)12-27-17/h7-9,13-14,18,21H,6,10-12H2,1-5H3,(H,22,24)/t13-,14-,18-/m0/s1	C20H31N3O4	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@@H]([C@H](CN(C2=O)C)OC)C)C	377.479	NSJHBAKZFARZIY-DEYYWGMASA-N		chebi:24995		lincs	LSM-17842;	;formula	C20H31N3O4
chebi:111857				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C24H39N3O6S/c1-17-13-27(14-19-8-10-32-11-9-19)18(2)16-33-22-7-6-20(25-34(5,29)30)12-21(22)24(28)26(3)15-23(17)31-4/h6-7,12,17-19,23,25H,8-11,13-16H2,1-5H3/t17-,18-,23-/m0/s1	497.650	PYPATSURXBWVGX-BSRJHKFKSA-N	C24H39N3O6S	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CCOCC3		chebi:24995		lincs	LSM-23270;	;formula	C24H39N3O6S
chebi:17548		chebi:11097	chebi:22308	chebi:271	chebi:18823		alginic acid		(Alginate)n	Norgine	(C12H16O13)n	alginic acid	Alginate	(Alginate)n+1	0.0	(C6H8O6)n.H2O	Alginic acid				wikipedia	Alginic_acid;	;beilstein	8192143;	;kegg	G10593	D02324	C01768;	;formula	(C12H16O13)n	(C6H8O6)n.H2O;	;cas	9005-32-7;	;pmid	25449544
chebi:128473				(2S,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)F)[C@H](C)CO	482.591	C27H35FN4O3	InChI=1S/C27H35FN4O3/c1-19-15-32(20(2)18-33)27(34)24-13-22(7-6-12-30(3)4)14-29-26(24)35-25(19)17-31(5)16-21-8-10-23(28)11-9-21/h8-11,13-14,19-20,25,33H,12,15-18H2,1-5H3/t19-,20+,25+/m0/s1	ONQMEPPIAFCLFG-WZOHSFFVSA-N				lincs	LSM-40027;	;formula	C27H35FN4O3
chebi:107470				4-[(6-chloro-1H-benzimidazol-2-yl)amino]benzoic acid		C14H10ClN3O2	InChI=1S/C14H10ClN3O2/c15-9-3-6-11-12(7-9)18-14(17-11)16-10-4-1-8(2-5-10)13(19)20/h1-7H,(H,19,20)(H2,16,17,18)	C1=CC(=CC=C1C(=O)O)NC2=NC3=C(N2)C=C(C=C3)Cl	GXWRTNAHZRXBRO-UHFFFAOYSA-N	287.702				lincs	LSM-18825;	;formula	C14H10ClN3O2
chebi:28719		chebi:20424	chebi:1880	chebi:12000		4-hydroxyphenylglyoxylic acid		KXFJZKUFXHWWAJ-UHFFFAOYSA-N	4-Hydroxybenzoylformate	166.13080	4-hydroxyphenylglyoxylate	4-Hydroxyphenylglyoxylate	C8H6O4	OC(=O)C(=O)c1ccc(O)cc1	(4-hydroxyphenyl)(oxo)acetic acid	Pisolithin A	InChI=1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)	4-Hydroxyphenylglyoxylic acid	4-hydroxybenzoylformate				cas	15573-67-8;	;kegg	C03590;	;formula	C8H6O4
chebi:69655				3,9beta-hydroxy-22alpha,23alpha-epoxy-9(10)-seco-solanida-1,3,5(10)-triene, (rel)-		425.60350	InChI=1S/C27H39NO3/c1-15-11-24-27(31-24)17(3)25-22(28(27)14-15)13-21-20(23(30)9-10-26(21,25)4)8-6-18-12-19(29)7-5-16(18)2/h5,7,12,15,17,20-25,29-30H,6,8-11,13-14H2,1-4H3/t15-,17-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1	[H][C@@]12C[C@H](C)CN3[C@@]4([H])C[C@@]5([H])[C@H](CCc6cc(O)ccc6C)[C@@H](O)CC[C@]5(C)[C@@]4([H])[C@H](C)[C@@]13O2	C27H39NO3	ZSZIYSIYMPMVLO-YABRITBBSA-N				pmid	21962208;	;formula	C27H39NO3
chebi:64672				differentiation-inducing factor		differentiation-inducing factors		chebi:51683	chebi:76224		wikipedia	Differentiation-inducing_factor;	;formula	
chebi:124823				4,4,4-trifluoro-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		MJOLMSVGHZLLLZ-IGCXYCKISA-N	InChI=1S/C20H28F3N3O4/c1-12-10-26(13(2)11-27)19(29)15-8-14(25-18(28)6-7-20(21,22)23)4-5-16(15)30-17(12)9-24-3/h4-5,8,12-13,17,24,27H,6-7,9-11H2,1-3H3,(H,25,28)/t12-,13+,17+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CNC)[C@@H](C)CO	C20H28F3N3O4	431.450				lincs	LSM-36265;	;formula	C20H28F3N3O4
chebi:32137				egualen sodium		C15H17NaO3S	KXGWXVVNYQOMQZ-UHFFFAOYSA-M	300.34800	KT 1-32	3-ethyl-7-isopropylazulene sodium sulfonate	Azuletil sodium	sodium 3-ethyl-7-isopropylazulene-1-sulfonate	C15H17O3S.Na	InChI=1S/C15H18O3S.Na/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14;/h5-10H,4H2,1-3H3,(H,16,17,18);/q;+1/p-1	3-Ethyl-7-(1-methylethyl)-1-azulenesulfonic acid sodium salt	[Na+].CCc1cc(c2cc(cccc12)C(C)C)S([O-])(=O)=O	sodium 3-ethyl-7-(propan-2-yl)azulene-1-sulfonate	KT1-32				kegg	C13414;	;formula	C15H17O3S.Na	C15H17NaO3S;	;cas	97683-31-3;	;patent	KR20100053449;	;pmid	2595296	11729358	1829059	10611135	2077187	23568973	9027640	2258126;	;reaxys	4897254
chebi:106730				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		UJYZNBPSVBHVBP-SRCYTUNASA-N	579.754	InChI=1S/C28H45N5O6S/c1-20-15-33(21(2)18-34)28(35)24-14-23(30(4)5)11-12-25(24)39-22(3)10-8-9-13-38-26(20)16-32(7)40(36,37)27-17-31(6)19-29-27/h11-12,14,17,19-22,26,34H,8-10,13,15-16,18H2,1-7H3/t20-,21+,22-,26+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C	C28H45N5O6S		chebi:24995		lincs	LSM-18086;	;formula	C28H45N5O6S
chebi:114239				3-[(2-chlorophenyl)methyl]-5-[1-(1-oxo-2-thiophen-2-ylethyl)-4-piperidinyl]-2H-triazolo[4,5-d]pyrimidin-7-one		C1CN(CCC1C2=NC(=O)C3=NNN(C3=N2)CC4=CC=CC=C4Cl)C(=O)CC5=CC=CS5	468.961	IUKGPINHGYNINN-UHFFFAOYSA-N	C22H21ClN6O2S	InChI=1S/C22H21ClN6O2S/c23-17-6-2-1-4-15(17)13-29-21-19(26-27-29)22(31)25-20(24-21)14-7-9-28(10-8-14)18(30)12-16-5-3-11-32-16/h1-6,11,14,27H,7-10,12-13H2				lincs	LSM-25700;	;formula	C22H21ClN6O2S
chebi:126673				1-[(2S,3S)-1-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(4-morpholinyl)ethanone		C25H30FN3O3	InChI=1S/C25H30FN3O3/c26-21-8-6-19(7-9-21)14-29-22(16-30)24(20-4-2-1-3-5-20)25(29)17-28(18-25)23(31)15-27-10-12-32-13-11-27/h1-9,22,24,30H,10-18H2/t22-,24+/m1/s1	BMVLNPVPSCCDDT-VWNXMTODSA-N	439.523	C1COCCN1CC(=O)N2CC3(C2)[C@H]([C@H](N3CC4=CC=C(C=C4)F)CO)C5=CC=CC=C5				lincs	LSM-38236;	;formula	C25H30FN3O3
chebi:129309				N-[[(2R,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide		C23H30N2O4	COCC(=O)NC[C@H]1[C@@H]([C@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4	398.496	InChI=1S/C23H30N2O4/c1-29-14-21(27)24-12-19-22(20(13-26)25(19)23(28)18-10-11-18)17-8-6-16(7-9-17)15-4-2-3-5-15/h4,6-9,18-20,22,26H,2-3,5,10-14H2,1H3,(H,24,27)/t19-,20+,22-/m0/s1	QFILKHAMRPHMJJ-VWPQPMDRSA-N				lincs	LSM-40860;	;formula	C23H30N2O4
chebi:86844				lignin cw compound-3030		354.110338296	FSJDWUFWDIBFNB-FEMQLCTQSA-N	C20H18O6	COC=1C=CC(\\C=C\\C=O)=C(/C(=C\\C=2C=CC(=C(C2)OC)O)/C=O)C1O	InChI=1S/C20H18O6/c1-25-17-8-6-14(4-3-9-21)19(20(17)24)15(12-22)10-13-5-7-16(23)18(11-13)26-2/h3-12,23-24H,1-2H3/b4-3+,15-10-				formula	C20H18O6
chebi:78859				12(S)-HPE(5,8,10)TrE		338.48160	(5Z,8Z,10E,12S)-hydroperoxyeicosatrienoic acid	C20H34O4	(5Z,8Z,10E,12S)-hydroperoxyicosatrienoic acid	CCCCCCCC[C@H](OO)\\C=C\\C=C/C\\C=C/CCCC(O)=O	(5Z,8Z,10E,12S)-12-hydroperoxyicosa-5,8,10-trienoic acid	ZLHPNDMOGUYMCS-JSHAMEQDSA-N	InChI=1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-9,11,14,17,19,23H,2-6,10,12-13,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,17-14+/t19-/m0/s1		chebi:64009	chebi:23899	chebi:26208	chebi:15904		formula	C20H34O4
chebi:69321				6beta-hydroxystigmast-4-en-3-one		InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,27-,28-,29-/m1/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C	IWNCBADONFSAAW-NFVQQQKOSA-N	C29H48O2	428.69020				pmid	21846089;	;formula	C29H48O2
chebi:76777				poly(inosinic acid)		polyinosinic acid	inosine polynucleotide	poly I	C20H24N8O15P2(C10H11N4O7P)n	poly(I)		chebi:15986		pmid	3771789;	;formula	C20H24N8O15P2(C10H11N4O7P)n
chebi:114587				2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid [1-[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-1-oxopropan-2-yl] ester		YQZBDSLRIRIKPW-UHFFFAOYSA-N	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(C)OC(=O)CC3C(=O)NC4=CC=CC=C4S3	480.538	InChI=1S/C24H24N4O5S/c1-14-21(24(32)28(27(14)3)16-9-5-4-6-10-16)26-22(30)15(2)33-20(29)13-19-23(31)25-17-11-7-8-12-18(17)34-19/h4-12,15,19H,13H2,1-3H3,(H,25,31)(H,26,30)	C24H24N4O5S				lincs	LSM-26049;	;formula	C24H24N4O5S
chebi:3861				Conocurvone		953.082	Conocurvone	IJDNMADFCZSLQD-UPMPAGDASA-N	CC(C)=CCC[C@@]1(C)Oc2ccc3C(=O)C(=C(O)C(=O)c3c2C=C1)C1=C(C(=O)c2c(ccc3O[C@](C)(CCC=C(C)C)C=Cc23)C1=O)C1=C(O)C(=O)c2c(ccc3O[C@](C)(CCC=C(C)C)C=Cc23)C1=O	C60H56O11	InChI=1S/C60H56O11/c1-31(2)13-10-25-58(7)28-22-34-40(69-58)19-16-37-43(34)53(64)47(49-52(63)39-18-21-42-36(45(39)55(66)57(49)68)24-30-60(9,71-42)27-12-15-33(5)6)46(50(37)61)48-51(62)38-17-20-41-35(44(38)54(65)56(48)67)23-29-59(8,70-41)26-11-14-32(3)4/h13-24,28-30,67-68H,10-12,25-27H2,1-9H3/t58-,59-,60-/m1/s1				cas	149572-31-6;	;kegg	C10318;	;knapsack	C00002809;	;formula	C60H56O11
chebi:79967				U 0521		InChI=1S/C10H12O3/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6,11-12H,1-2H3	VDQLKIBLTMPAHI-UHFFFAOYSA-N	CC(C)C(=O)c1ccc(O)c(O)c1	180.20050	C10H12O3		chebi:22187		cas	5466-89-7;	;kegg	C15475;	;formula	C10H12O3
chebi:108559				2-cyano-N-(3-methylphenyl)-3-[4-(methylthio)phenyl]-2-propenamide		InChI=1S/C18H16N2OS/c1-13-4-3-5-16(10-13)20-18(21)15(12-19)11-14-6-8-17(22-2)9-7-14/h3-11H,1-2H3,(H,20,21)	308.399	C18H16N2OS	CC1=CC(=CC=C1)NC(=O)C(=CC2=CC=C(C=C2)SC)C#N	YYQVQZHCKQIBBF-UHFFFAOYSA-N		chebi:23247		lincs	LSM-19933;	;formula	C18H16N2OS
chebi:74815				Ser-Leu		C9H18N2O4	InChI=1S/C9H18N2O4/c1-5(2)3-7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6-,7-/m0/s1	218.25020	SL	Serinyl-Leucine	CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(O)=O	L-seryl-L-leucine	L-Ser-L-Leu	NFDYGNFETJVMSE-BQBZGAKWSA-N	serylleucine		chebi:46761		hmdb	HMDB29043;	;reaxys	1727664;	;formula	C9H18N2O4
chebi:18160		chebi:27185	chebi:15280	chebi:9855		ubiquinone-9		Ubiquinone-45	2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]-1,4-benzoquinone	ubiquinone-9	C54H82O4	(all-E)-2,3-dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)-2,5-cyclohexadiene-1,4-dione	2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione	coenzyme Q9	Ubiquinone-9	UUGXJSBPSRROMU-WJNLUYJISA-N	795.22650	COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O	CoQ9	InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+		chebi:16389		cas	303-97-9;	;kegg	C01967;	;formula	C54H82O4;	;lipid_maps_instance	LMPR02010004;	;beilstein	1900081;	;pmid	12853115;	;knapsack	C00007442
chebi:3154				Borreline		C17H18N2O	Borreline	CC1=N[C@H](C(=O)c2c[nH]c3ccccc23)[C@](C)(C1)C=C	WQTYIKZACFUZJB-SJORKVTESA-N	266.338	InChI=1S/C17H18N2O/c1-4-17(3)9-11(2)19-16(17)15(20)13-10-18-14-8-6-5-7-12(13)14/h4-8,10,16,18H,1,9H2,2-3H3/t16-,17+/m1/s1				cas	64643-94-3;	;kegg	C09052;	;knapsack	C00001691;	;formula	C17H18N2O
chebi:39158				(R)-trichostatic acid		(+)-Trichostatsaeure	InChI=1S/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+/t13-/m1/s1	C[C@@H](C(=O)c1ccc(cc1)N(C)C)\\C=C(C)\\C=C\\C(O)=O	287.35358	(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid	C17H21NO3	VKEITMNFEJHFCX-QEQCGCAPSA-N	(+)-trichostatic acid		chebi:39157		beilstein	5284073	6893749;	;formula	C17H21NO3
chebi:112626				(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)[C@@H](C)CO	QZCZRKJJOTUXQW-NPPFBWRTSA-N	C24H34F3N5O3	497.555	InChI=1S/C24H34F3N5O3/c1-17-12-31(18(2)15-33)23(34)9-6-10-32-20(11-28-29-32)16-35-22(17)14-30(3)13-19-7-4-5-8-21(19)24(25,26)27/h4-5,7-8,11,17-18,22,33H,6,9-10,12-16H2,1-3H3/t17-,18-,22+/m0/s1		chebi:24995		lincs	LSM-24036;	;formula	C24H34F3N5O3
chebi:130207				(1R)-2-[(3,5-dimethoxyphenyl)methyl]-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		561.630	C30H35N5O6	InChI=1S/C30H35N5O6/c1-17-27(18(2)41-33-17)32-29(37)35-15-30(16-35)14-34(12-19-8-21(39-4)10-22(9-19)40-5)25(13-36)28-26(30)23-7-6-20(38-3)11-24(23)31-28/h6-11,25,31,36H,12-16H2,1-5H3,(H,32,37)/t25-/m0/s1	JYXKBTOWIVBRMW-VWLOTQADSA-N	CC1=C(C(=NO1)C)NC(=O)N2CC3(C2)CN([C@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)CC6=CC(=CC(=C6)OC)OC				lincs	LSM-41756;	;formula	C30H35N5O6
chebi:107787				N-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-2-[4-(4-hydroxyphenyl)-1-piperazinyl]acetamide		ZFIBYOSRRUDOFA-UHFFFAOYSA-N	421.493	C23H27N5O3	InChI=1S/C23H27N5O3/c1-17-22(23(31)28(25(17)2)19-6-4-3-5-7-19)24-21(30)16-26-12-14-27(15-13-26)18-8-10-20(29)11-9-18/h3-11,29H,12-16H2,1-2H3,(H,24,30)	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)CN3CCN(CC3)C4=CC=C(C=C4)O				lincs	LSM-19164;	;formula	C23H27N5O3
chebi:103954				1-cyclohexyl-4-[1-[1-[(4-fluorophenyl)methyl]-5-tetrazolyl]propyl]piperazine		SYXLOOHCNOJAFE-UHFFFAOYSA-N	InChI=1S/C21H31FN6/c1-2-20(27-14-12-26(13-15-27)19-6-4-3-5-7-19)21-23-24-25-28(21)16-17-8-10-18(22)11-9-17/h8-11,19-20H,2-7,12-16H2,1H3	C21H31FN6	CCC(C1=NN=NN1CC2=CC=C(C=C2)F)N3CCN(CC3)C4CCCCC4	386.510				lincs	LSM-15307;	;formula	C21H31FN6
chebi:102665				(2R,3R,3aS,9bS)-1-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-2-[oxo(1-piperidinyl)methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		InChI=1S/C24H28ClN3O3/c25-19-8-3-2-7-16(19)13-28-22-17(14-27-20(22)9-6-10-21(27)30)18(15-29)23(28)24(31)26-11-4-1-5-12-26/h2-3,6-10,17-18,22-23,29H,1,4-5,11-15H2/t17-,18-,22+,23-/m1/s1	VQCZTXNNKFBGGK-FJDVCKPCSA-N	441.951	C1CCN(CC1)C(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@H]3N2CC5=CC=CC=C5Cl)CO	C24H28ClN3O3		chebi:22475		lincs	LSM-14012;	;formula	C24H28ClN3O3
chebi:89142				PI(20:3(8Z,11Z,14Z)/18:1(11Z))		PI(20:3w6/18:1w7)	PIno(20:3w6/18:1w7)	PI(20:3n6/18:1n7)	1-(8Z,11Z,14Z-Eicosatrienoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	LSIQZINRDDJUGH-CTFKWLJYSA-N	InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22-23,39,42-47,50-54H,3-10,12,15,18,20-21,24-38H2,1-2H3,(H,55,56)/b13-11-,16-14-,19-17-,23-22-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])(O)=O	[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	Phosphatidylinositol(38:4)	Phosphatidylinositol(20:3n6/18:1n7)	1-Homo-gamma-linolenoyl-2-vaccenoyl-sn-glycero-3-phosphoinositol	1-Homo-g-linolenoyl-2-vaccenoyl-sn-glycero-3-phosphoinositol	PI(38:4)	PIno(20:3/18:1)	PIno(20:3n6/18:1n7)	Phosphatidylinositol(20:3w6/18:1w7)	C47H83O13P	887.130	PI(20:3/18:1)	PIno(38:4)	Phosphatidylinositol(20:3/18:1)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09888;	;metacyc	Phosphatidylinositols;	;formula	C47H83O13P;	;pmid	20671299
chebi:99830				N-[(2S,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-[[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide		InChI=1S/C34H36F2N4O5/c1-39-29-11-9-25(17-32(41)37-24-13-14-40(19-24)18-21-5-3-2-4-6-21)45-31(29)20-44-30-12-8-23(16-26(30)34(39)43)38-33(42)22-7-10-27(35)28(36)15-22/h2-8,10,12,15-16,24-25,29,31H,9,11,13-14,17-20H2,1H3,(H,37,41)(H,38,42)/t24-,25+,29+,31-/m1/s1	UWMJOJNRDSZDAZ-KAPWWEBQSA-N	C34H36F2N4O5	618.672	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6				lincs	LSM-11209;	;formula	C34H36F2N4O5
chebi:128420				1-[[(2S,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		InChI=1S/C27H38N4O5/c1-18-15-31(19(2)17-32)26(33)14-20-13-22(29(3)4)9-12-24(20)36-25(18)16-30(5)27(34)28-21-7-10-23(35-6)11-8-21/h7-13,18-19,25,32H,14-17H2,1-6H3,(H,28,34)/t18-,19-,25-/m1/s1	ATOUFFMQMQIITO-MPCDZSKCSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO	C27H38N4O5	498.615				lincs	LSM-39975;	;formula	C27H38N4O5
chebi:103455				1-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C27H46N4O5	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C	506.679	YWYDVFGOYOJBGO-IZZGNVEXSA-N	InChI=1S/C27H46N4O5/c1-18(2)28-27(34)29-22-11-12-24-23(14-22)26(33)31(20(4)17-32)15-19(3)25(16-30(6)7)35-13-9-8-10-21(5)36-24/h11-12,14,18-21,25,32H,8-10,13,15-17H2,1-7H3,(H2,28,29,34)/t19-,20+,21+,25-/m1/s1		chebi:24995		lincs	LSM-14799;	;formula	C27H46N4O5
chebi:132146				trans-but-2-enoyl-[acp]		101.148	C4H5OS	C/C=C/C(S*)=O		chebi:16018		pmid	24756819;	;formula	C4H5OS
chebi:102085				N-[(2R,3R,6S)-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(3-pyridinyl)acetamide		CN(C)CC1=CN(N=N1)CC[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)CC3=CN=CC=C3	402.491	C20H30N6O3	InChI=1S/C20H30N6O3/c1-25(2)12-16-13-26(24-23-16)9-7-17-5-6-18(19(14-27)29-17)22-20(28)10-15-4-3-8-21-11-15/h3-4,8,11,13,17-19,27H,5-7,9-10,12,14H2,1-2H3,(H,22,28)/t17-,18+,19-/m0/s1	NKPFHNDONDWVBL-OTWHNJEPSA-N				lincs	LSM-13445;	;formula	C20H30N6O3
chebi:221278				(R)-nipecotic acid		C6H11NO2	OC(=O)[C@@H]1CCCNC1	(3R)-piperidine-3-carboxylic acid	(-)-piperidine-3-carboxylic acid	(-)-hexahydronicotinic acid	(R)-piperidine-3-carboxylic acid	XJLSEXAGTJCILF-RXMQYKEDSA-N	(3R)-nipecotic acid	(R)-(-)-nipecotic acid	(3R)-hexahydronicotinic acid	(R)-(-)-piperidine-3-carboxylic acid	(R)-(-)-3-piperidinecarboxylic acid	(3R)-(-)-piperidine-3-carboxylic acid	(-)-nipecotic acid	(R)-hexahydronicotinic acid	129.15700	InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1		chebi:116931		beilstein	81097;	;formula	C6H11NO2
chebi:99957				N-[(5R,6S,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		471.565	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3F	BEBQDKOSRNKXPA-ATLLOTDBSA-N	C26H34FN3O4	InChI=1S/C26H34FN3O4/c1-17-13-30(14-20-8-6-7-9-23(20)27)18(2)16-34-24-12-21(28-19(3)31)10-11-22(24)26(32)29(4)15-25(17)33-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)/t17-,18+,25-/m0/s1		chebi:24995		lincs	LSM-11336;	;formula	C26H34FN3O4
chebi:48482				methyl 3-(2-phenoxy-6-quinolyl)alaninate		methyl 2-amino-3-[2-(phenyloxy)-6-quinolinyl]propanoate	InChI=1S/C19H18N2O3/c1-23-19(22)16(20)12-13-7-9-17-14(11-13)8-10-18(21-17)24-15-5-3-2-4-6-15/h2-11,16H,12,20H2,1H3	methyl 3-(2-phenoxyquinolin-6-yl)alaninate	C19H18N2O3	RARAOODWVODFGU-UHFFFAOYSA-N	COC(=O)C(N)Cc1ccc2nc(Oc3ccccc3)ccc2c1	322.35780		chebi:35618	chebi:25248	chebi:46874		patent	EP1870402;	;formula	C19H18N2O3
chebi:89867				PC(o-18:2(9Z,12Z)/20:0)		Lecithin	O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])CCCCCCCC/C=C\\C/C=C\\CCCCC	PC ae C38:2	GPCho(38:2)	C46H90NO7P	Phosphatidylcholine(18:2n6/20:0)	Phosphatidylcholine(18:2/20:0)	GPCho(18:2w6/20:0)	1-Linoleyl-2-arachidonyl-sn-glycero-3-phosphocholine	PC(18:2/20:0)	PC(O-38:2)	PC(18:2n6/20:0)	Phosphatidylcholine(18:2w6/20:0)	MOCFTDNEKLRJLC-HRGHQQQCSA-N	GPCho(18:2n6/20:0)	Phosphatidylcholine(38:2)	800.185	(2-{[(2R)-2-(icosanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(18:2w6/20:0)	InChI=1S/C46H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,45H,6-14,16,18-20,22,24-44H2,1-5H3/b17-15-,23-21-/t45-/m1/s1	PC(38:2)	GPCho(18:2/20:0)		chebi:36313		hmdb	HMDB13436;	;pmid	24023812;	;formula	C46H90NO7P
chebi:2427				Acid amide		43.025	[*]NC([*])=O	CHNOR2	Acid amide				kegg	C01658;	;formula	CHNOR2
chebi:98484				3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R,3S)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]urea		495.609	IMMALVOVYMCCKV-DNVFCKCGSA-N	InChI=1S/C24H34FN3O5S/c1-17-10-12-20(13-11-17)34(31,32)27(4)15-23(33-5)18(2)14-28(19(3)16-29)24(30)26-22-9-7-6-8-21(22)25/h6-13,18-19,23,29H,14-16H2,1-5H3,(H,26,30)/t18-,19-,23-/m1/s1	CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@H]([C@H](C)CN([C@H](C)CO)C(=O)NC2=CC=CC=C2F)OC	C24H34FN3O5S		chebi:35358		lincs	LSM-9863;	;formula	C24H34FN3O5S
chebi:40985				(2R,4S)-2-[(1R)-1-\{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino\}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid		SMLJDSWXGVMNTH-NRWUCQMLSA-N	(2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid	C16H21N3O5S	367.42116	[H]OC(=O)[C@]1([H])N([H])[C@]([H])(SC1(C([H])([H])[H])C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])c1c([H])c([H])c(O[H])c([H])c1[H])C([H])=O	InChI=1S/C16H21N3O5S/c1-16(2)12(15(23)24)19-14(25-16)10(7-20)18-13(22)11(17)8-3-5-9(21)6-4-8/h3-7,10-12,14,19,21H,17H2,1-2H3,(H,18,22)(H,23,24)/t10-,11-,12+,14-/m1/s1	2-{1-[2-AMINO-2-(4-HYDROXY-PHENYL)-ACETYLAMINO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID		chebi:48875		pdbechem	AXL;	;formula	C16H21N3O5S
chebi:97986				LSM-9365		450.571	C27H34N2O4	InChI=1S/C27H34N2O4/c1-18-14-29(19(2)16-30)27(32)24-11-7-6-10-23(24)22-9-5-4-8-21(22)17-33-25(18)15-28(3)26(31)20-12-13-20/h4-11,18-20,25,30H,12-17H2,1-3H3/t18-,19-,25+/m1/s1	GOHLAUSVLSRLLT-RRQZXNHTSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4CC4)[C@H](C)CO				lincs	LSM-9365;	;formula	C27H34N2O4
chebi:106939				4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		MTZUJVYQNWSRMQ-GRSOWLQASA-N	InChI=1S/C29H50N4O7S/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-41(7,37)38)13-14-26(25)40-23(3)11-8-9-16-39-27(21)19-32(6)28(35)12-10-15-31(4)5/h13-14,17,21-23,27,30,34H,8-12,15-16,18-20H2,1-7H3/t21-,22+,23+,27-/m1/s1	C29H50N4O7S	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	598.797		chebi:24995		lincs	LSM-18293;	;formula	C29H50N4O7S
chebi:91182				ZM 323881 hydrochloride		C22H19ClFN3O2	ZM 323881.HCl	411.857	7-(benzyloxy)-N-(2-fluoro-5-hydroxy-4-methylphenyl)quinazolin-4-aminium chloride	ZM-323881 hydrochloride	ZM-323881.HCl	C1(O)=C(C=C(C(=C1)NC=2N=CN=C3C2C=CC(=C3)OCC4=CC=CC=C4)F)C.Cl	InChI=1S/C22H18FN3O2.ClH/c1-14-9-18(23)20(11-21(14)27)26-22-17-8-7-16(10-19(17)24-13-25-22)28-12-15-5-3-2-4-6-15;/h2-11,13,27H,12H2,1H3,(H,24,25,26);1H	ZM-323881 monohydrochloride	ZM 323881 monohydrochloride	AVRHWGLIYGJSOD-UHFFFAOYSA-N	5-{[7-(benzyloxy)quinazolin-4-yl]amino}-4-fluoro-2-methylphenol hydrochloride				reaxys	13172661;	;formula	C22H19ClFN3O2
chebi:15943		chebi:284	chebi:14848	chebi:11109	chebi:26170		poly(glycerol phosphate) macromolecule		poly(glycerol phosphate)	alpha-[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]-omega-hydroxypoly[oxy(2-hydroxypropane-1,3-diyl)oxy(hydroxyphosphoryl)]	poly(glycerol phosphate)s	Poly(grop)	(Glycerophosphate)n+1	(Glycerophosphate)n	Poly(glycerol phosphate)	(C6H14O11P2)n	Polyglycerolphosphate				cas	52007-79-1;	;kegg	C02768;	;pmid	21388439	24533796;	;formula	(C6H14O11P2)n
chebi:112304				benzoic acid [2-[3-(2-benzofuranyl)-3-oxoprop-1-enyl]phenyl] ester		368.382	C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2C=CC(=O)C3=CC4=CC=CC=C4O3	CLDRRCVYIHWHOC-UHFFFAOYSA-N	InChI=1S/C24H16O4/c25-20(23-16-19-11-5-7-13-22(19)27-23)15-14-17-8-4-6-12-21(17)28-24(26)18-9-2-1-3-10-18/h1-16H	C24H16O4				lincs	LSM-23716;	;formula	C24H16O4
chebi:52464		chebi:50757	chebi:24935		jasmonate ester		jasmonate ester		chebi:33308	chebi:36130		formula	
chebi:35897				but-3-enoic acid		ethenylacetic acid	C4H6O2	allylic acid	but-3-enoic acid	3-butenoic acid	beta-butenoic acid	Vinylessigsaeure	OC(=O)CC=C	3-buten-1-oic acid	vinylacetic acid	PVEOYINWKBTPIZ-UHFFFAOYSA-N	86.08924	InChI=1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)	2-propenylcarboxylic acid	vinyl acetic acid		chebi:22959		beilstein	1699159;	;formula	C4H6O2;	;gmelin	362641;	;lipid_maps_instance	LMFA01030004;	;cas	625-38-7;	;reaxys	1699159
chebi:8651				Pycnamine		DFOCUWZXJBAUSQ-FQLXRVMXSA-N	C37H40N2O6	608.725	InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m1/s1	COc1cc2CCN(C)[C@@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O)cc4	Pycnamine				cas	569-16-4;	;kegg	C09615;	;knapsack	C00001909;	;formula	C37H40N2O6
chebi:62268		chebi:90935		alectinib hydrochloride		Cl.C1OCCN(C1)C2CCN(CC2)C3=CC4=C(C=C3CC)C(C5=C(C4(C)C)NC=6C5=CC=C(C6)C#N)=O	InChI=1S/C30H34N4O2.ClH/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29;/h5-6,15-17,21,32H,4,7-14H2,1-3H3;1H	alectinib monohydrochloride	CH5424802	C30H35ClN4O2	9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile hydrochloride	519.079	Alecensa	AF-802 hydrochloride	GYABBVHSRIHYJR-UHFFFAOYSA-N				wikipedia	Alectinib;	;pmcid	PMC4699265;	;kegg	D10450;	;formula	519.079	C30H35ClN4O2;	;cas	1256589-74-8;	;pmid	25205428	24736079	25526238	24509625	25556163	26082648	25678258	24887559	26753004	25398579	21575866	25428710	25502629	25349307;	;reaxys	23594297
chebi:16853		chebi:9504		tetrathionic acid		HPQYKCJIWQFJMS-UHFFFAOYSA-N	[(HO)(O)2SSSS(O)2(OH)]	tetrathionic acid	H2O6S4	InChI=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)	Tetrathionic acid	H2S4O6	Tetrathionsaeure	1,6-dihydrido-2,2,5,5-tetraoxido-1,6-dioxy-2,3,4,5-tetrasulfy-[6]catena	226.27628	OS(=O)(=O)SSS(O)(=O)=O				cas	13760-29-7;	;um-bbd_compid	c0571;	;kegg	C02084;	;gmelin	164963;	;formula	H2O6S4
chebi:61845				[8)-alpha-Neu5Ac-(2->]14		4095.57940	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid	[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O	UOVOJJPZGIPEOV-JRSSTFCXSA-N	InChI=1S/C154H240N14O113/c1-43(183)155-85-57(197)15-141(254,127(226)227)268-114(85)100(213)72(30-170)255-143(129(230)231)17-59(199)87(157-45(3)185)116(270-143)102(215)74(32-172)257-145(131(234)235)19-61(201)89(159-47(5)187)118(272-145)104(217)76(34-174)259-147(133(238)239)21-63(203)91(161-49(7)189)120(274-147)106(219)78(36-176)261-149(135(242)243)23-65(205)93(163-51(9)191)122(276-149)108(221)80(38-178)263-151(137(246)247)25-67(207)95(165-53(11)193)124(278-151)110(223)82(40-180)265-153(139(250)251)27-69(209)97(167-55(13)195)126(280-153)112(225)84(42-182)267-154(140(252)253)28-70(210)98(168-56(14)196)125(281-154)111(224)83(41-181)266-152(138(248)249)26-68(208)96(166-54(12)194)123(279-152)109(222)81(39-179)264-150(136(244)245)24-66(206)94(164-52(10)192)121(277-150)107(220)79(37-177)262-148(134(240)241)22-64(204)92(162-50(8)190)119(275-148)105(218)77(35-175)260-146(132(236)237)20-62(202)90(160-48(6)188)117(273-146)103(216)75(33-173)258-144(130(232)233)18-60(200)88(158-46(4)186)115(271-144)101(214)73(31-171)256-142(128(228)229)16-58(198)86(156-44(2)184)113(269-142)99(212)71(211)29-169/h57-126,169-182,197-225,254H,15-42H2,1-14H3,(H,155,183)(H,156,184)(H,157,185)(H,158,186)(H,159,187)(H,160,188)(H,161,189)(H,162,190)(H,163,191)(H,164,192)(H,165,193)(H,166,194)(H,167,195)(H,168,196)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+/m0/s1	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac	[alpha-Neu5Ac-(2->8)]14	C154H240N14O113				pmid	2579148;	;formula	C154H240N14O113
chebi:117708				1-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C30H44N4O6	556.695	QZYXNEJVPTWBHC-QBMQIYCRSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC	InChI=1S/C30H44N4O6/c1-20-18-34(21(2)19-35)29(36)26-16-24(33-30(37)32-23-9-12-25(38-5)13-10-23)11-14-27(26)40-22(3)8-6-7-15-39-28(20)17-31-4/h9-14,16,20-22,28,31,35H,6-8,15,17-19H2,1-5H3,(H2,32,33,37)/t20-,21+,22-,28-/m0/s1		chebi:24995		lincs	LSM-29157;	;formula	C30H44N4O6
chebi:75274				tetradecyl sulfate		293.44300	InChI=1S/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)/p-1	GROJOWHVXQYQGN-UHFFFAOYSA-M	CCCCC(CC)CCC(CC(C)C)OS([O-])(=O)=O	7-ethyl-2-methylundecan-4-yl sulfate	C14H29O4S		chebi:58958		formula	C14H29O4S
chebi:104311				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		445.596	C25H39N3O4	JELNQRUVVFGWSZ-IXFSTUDKSA-N	CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@H]1C)C)OC)C	InChI=1S/C25H39N3O4/c1-6-12-28-14-17(2)23(31-5)15-27(4)25(30)21-13-20(26-24(29)19-8-7-9-19)10-11-22(21)32-16-18(28)3/h10-11,13,17-19,23H,6-9,12,14-16H2,1-5H3,(H,26,29)/t17-,18+,23-/m0/s1		chebi:24995		lincs	LSM-15676;	;formula	C25H39N3O4
chebi:131378				ferrous ammonium sulfate heptahydrate		ferrous ammonium sulfate	O.O.O.O.O.O.O.[Fe+2].S([O-])([O-])(=O)=O.[NH4+].S([O-])([O-])(=O)=O.[NH4+]	FeH22N2O15S2	ammonium iron(2+) sulfate--water (1/7)	410.156	CFUNAYGQFFNNSD-UHFFFAOYSA-L	ammonium iron(II) sulfate heptahydrate	InChI=1S/Fe.2H3N.2H2O4S.7H2O/c;;;2*1-5(2,3)4;;;;;;;/h;2*1H3;2*(H2,1,2,3,4);7*1H2/q+2;;;;;;;;;;;/p-2				wikipedia	Ammonium_iron(II)_sulfate;	;reaxys	17140490;	;formula	FeH22N2O15S2
chebi:130244				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		InChI=1S/C27H32F3N7O4/c1-17-11-37(18(2)15-38)26(40)22-10-21(32-25(39)14-36-16-31-33-34-36)8-9-23(22)41-24(17)13-35(3)12-19-4-6-20(7-5-19)27(28,29)30/h4-10,16-18,24,38H,11-15H2,1-3H3,(H,32,39)/t17-,18+,24-/m0/s1	575.584	C27H32F3N7O4	COIGCJCCSTWSLX-RHGYRFJNSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO				lincs	LSM-41793;	;formula	C27H32F3N7O4
chebi:64151				imetit dihydrobromide		InChI=1S/C6H10N4S.2BrH/c7-6(8)11-2-1-5-3-9-4-10-5;;/h3-4H,1-2H2,(H3,7,8)(H,9,10);2*1H	imetit hydrobromide	S-{2-[1H-imidazol-4-yl]ethyl}isothiourea dihydrobromide	332.05900	DOBOYMKCRRLTRF-UHFFFAOYSA-N	2-(1H-imidazol-4-yl)ethyl carbamimidothioate dihydrobromide	Br.Br.NC(=N)SCCc1c[nH]cn1	C6H12Br2N4S				cas	32385-58-3;	;reaxys	5833853;	;formula	C6H12Br2N4S
chebi:109517				N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-[(4-methyl-1-piperidinyl)sulfonyl]benzamide		CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=NN=C(O3)C4CC4	ZXPCSLJLDNVNNY-UHFFFAOYSA-N	C18H22N4O4S	InChI=1S/C18H22N4O4S/c1-12-8-10-22(11-9-12)27(24,25)15-6-4-13(5-7-15)16(23)19-18-21-20-17(26-18)14-2-3-14/h4-7,12,14H,2-3,8-11H2,1H3,(H,19,21,23)	390.458		chebi:35358		lincs	LSM-20915;	;formula	C18H22N4O4S
chebi:128461				4-(dimethylamino)-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		JBTWBXKZNZMQHX-GJCZEXATSA-N	InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-28(36-34(41)12-9-19-37(3)4)15-18-32(31)44-33(25)23-38(5)22-27-13-16-30(17-14-27)43-29-10-7-6-8-11-29/h6-8,10-11,13-18,20,25-26,33,40H,9,12,19,21-24H2,1-5H3,(H,36,41)/t25-,26+,33+/m1/s1	C35H46N4O5	602.765	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H](C)CO		chebi:35618		lincs	LSM-40015;	;formula	C35H46N4O5
chebi:2262				7-Epiloganin tetraacetate		WZCFCKSAJWMDCC-QXKHIQGTSA-N	C25H34O14	InChI=1S/C25H34O14/c1-10-17(30)7-15-16(23(31)32-6)8-34-24(19(10)15)39-25-22(37-14(5)29)21(36-13(4)28)20(35-12(3)27)18(38-25)9-33-11(2)26/h8,10,15,17-22,24-25,30H,7,9H2,1-6H3/t10-,15+,17+,18+,19+,20+,21-,22+,24-,25-/m0/s1	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@@H](C)[C@H](O)C[C@H]12	558.530	7-Epiloganin tetraacetate				kegg	C11662;	;formula	C25H34O14
chebi:50931				(Z)-chlorprothixene		315.86000	Clorprotixeno	C18H18ClNS	Chlorprothixene	cis-2-Chloro-9-(3-dimethylaminopropylidene)thioxanthene	WSPOMRSOLSGNFJ-AUWJEWJLSA-N	[H]\\C(CCN(C)C)=C1/c2ccccc2Sc2ccc(Cl)cc12	Chlorprothixenum	(Z)-2-Chloro-9-(omega-dimethylaminopropylidene)thioxanthene	(3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine	InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7-				wikipedia	Chlorprothixene;	;beilstein	9208755;	;kegg	C07953	D00790;	;formula	C18H18ClNS;	;cas	113-59-7;	;drugbank	DB01239
chebi:120553				4-bromo-N-[3-oxo-3-(2-thiazolylamino)propyl]benzamide		InChI=1S/C13H12BrN3O2S/c14-10-3-1-9(2-4-10)12(19)15-6-5-11(18)17-13-16-7-8-20-13/h1-4,7-8H,5-6H2,(H,15,19)(H,16,17,18)	C13H12BrN3O2S	354.223	HOXBJRHQRDMOLA-UHFFFAOYSA-N	C1=CC(=CC=C1C(=O)NCCC(=O)NC2=NC=CS2)Br				lincs	LSM-31996;	;formula	C13H12BrN3O2S
chebi:112946				2-(2,5-dimethoxyphenyl)-5-(5-methyl-2-furanyl)-1,3,4-oxadiazole		CC1=CC=C(O1)C2=NN=C(O2)C3=C(C=CC(=C3)OC)OC	OKEQHMGHHFSGJW-UHFFFAOYSA-N	C15H14N2O4	286.283	InChI=1S/C15H14N2O4/c1-9-4-6-13(20-9)15-17-16-14(21-15)11-8-10(18-2)5-7-12(11)19-3/h4-8H,1-3H3		chebi:51681		lincs	LSM-24356;	;formula	C15H14N2O4
chebi:123269				LSM-34711		C15H13N3O2	C1=CC=C(C=C1)C2=C(C(=O)N(N2)C3=CC=CC=C3)[NH2+][O-]	267.283	InChI=1S/C15H13N3O2/c19-15-14(17-20)13(11-7-3-1-4-8-11)16-18(15)12-9-5-2-6-10-12/h1-10,16H,17H2	WMNSMBZWWUIMKC-UHFFFAOYSA-N				lincs	LSM-34711;	;formula	C15H13N3O2
chebi:58677				(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-)		(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}	1196.13800	(25R)-3alpha,7alpha,12alpha-trihydroxycoprostanoyl-CoA(4-)	[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C	MNYDLIUNNOCPHG-FJWDCHQMSA-J	(25R)-THCA-CoA(4-)	(25R)-3,7,12-trihydroxycoprostanoyl-CoA(4-)	C48H76N7O20P3S	InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1		chebi:63001		formula	C48H76N7O20P3S
chebi:92743				LSM-2938		C18H25NO6	CC=C1C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C	351.395	BCJMNZRQJAVDLD-XKLVTHTNSA-N	InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/t11-,14-,15-,18-/m1/s1		chebi:25106		lincs	LSM-2938;	;formula	C18H25NO6
chebi:114602				5-bromo-N-(2-pyridinylmethyl)-2-thiophenesulfonamide		C1=CC=NC(=C1)CNS(=O)(=O)C2=CC=C(S2)Br	InChI=1S/C10H9BrN2O2S2/c11-9-4-5-10(16-9)17(14,15)13-7-8-3-1-2-6-12-8/h1-6,13H,7H2	KDGCJEMYUMZBIU-UHFFFAOYSA-N	333.227	C10H9BrN2O2S2				lincs	LSM-26064;	;formula	C10H9BrN2O2S2
chebi:127756				(2S)-2-[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC=CC=C3)[C@@H](C)CO	499.667	C27H37N3O4S	InChI=1S/C27H37N3O4S/c1-21-17-30(22(2)20-31)35(32,33)27-14-13-23(12-9-15-28(3)4)16-25(27)34-26(21)19-29(5)18-24-10-7-6-8-11-24/h6-8,10-11,13-14,16,21-22,26,31H,15,17-20H2,1-5H3/t21-,22+,26-/m1/s1	JYSCHNUNWNBHFC-TVZXLZGTSA-N				lincs	LSM-39313;	;formula	C27H37N3O4S
chebi:50190				deptropine citrate		Dibenzheptropine citrate	Deptropine FNA	OC(=O)CC(O)(CC(O)=O)C(O)=O.CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12	Deptrin	Brontina	C29H35NO8	525.59010	InChI=1S/C23H27NO.C6H8O7/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-9,18-20,23H,10-15H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t18-,19+,20+;	CHQGYMXXKZPWOI-BWSPSPBFSA-N	C23H27NO.C6H8O7	(3-endo)-3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane 2-hydroxypropane-1,2,3-tricarboxylate	deptropine dihydrogen citrate				cas	2169-75-7;	;beilstein	4106261;	;kegg	D07790;	;reaxys	4106261;	;formula	C23H27NO.C6H8O7	C29H35NO8
chebi:46324				trimethyl phosphate		TMPO	O,O,O-Trimethyl phosphate	Trimethyl orthophosphate	COP(=O)(OC)OC	140.07492	Trimethoxyphosphine oxide	TRIMETHYL PHOSPHATE	InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3	Phosphoric acid, trimethyl ester	TMPA	trimethyl phosphate	C3H9O4P	TMP	WVLBCYQITXONBZ-UHFFFAOYSA-N				wikipedia	Trimethyl_phosphate;	;cas	512-56-1;	;pdbechem	TZZ;	;gmelin	49926;	;formula	C3H9O4P;	;beilstein	1071731;	;pmid	18409209	17083219;	;reaxys	1071731
chebi:4621				Dimethylenetriurea		204.187	C5H12N6O3	NC(=O)NCNC(=O)NCNC(N)=O	InChI=1S/C5H12N6O3/c6-3(12)8-1-10-5(14)11-2-9-4(7)13/h1-2H2,(H3,6,8,12)(H3,7,9,13)(H2,10,11,14)	OKNSZPQWMKXIEO-UHFFFAOYSA-N	Dimethylenetriurea				kegg	C06385;	;formula	C5H12N6O3
chebi:52802				BoBo-1(4+)		C41H54N6S2	[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2sc3ccccc3[n+]2C)C=C1)c1sc2ccccc2[n+]1C	InChI=1S/C41H54N6S2/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3/q+4	695.03800	2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzothiazol-3-ium)	OUIWRUVXYIBBQY-UHFFFAOYSA-N				formula	C41H54N6S2
chebi:32709				6-dehydrotestosterone 17-glucosiduronic acid		6-dehydrotestosterone O-glucuronide	InChI=1S/C25H34O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h3-4,11,14-21,23,27-29H,5-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1	3-oxoandrosta-4,6-dien-17beta-yl beta-D-glucopyranosiduronic acid	[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C	6,7-didehydrotestosterone O-glucuronide	462.53266	C25H34O8	GCIVSXAHMONYLO-HMAFJQTKSA-N		chebi:26763		formula	C25H34O8
chebi:52482				levopimaradienol		288.46750	[H][C@]12CC=C(C=C1CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C	[(1R,4aR,4bS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthren-1-yl]methanol	C20H32O	levopimaradien-18-ol	abieta-8(14),12-dien-18-ol	levopimarol	InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12,14,17-18,21H,5,7-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1	CYOURYOZWLIJFB-LWYYNNOASA-N				cas	97640-46-5;	;beilstein	8344100;	;kegg	C11883;	;formula	C20H32O
chebi:131439				phosphatidylcholine 35:3		[C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*	PC 35:3	phosphatidylcholine(35:3)	PC(35:3)	C43H80NO8P	770.0710		chebi:57643		formula	C43H80NO8P
chebi:94722				(1R,5S,6S,7R,10S,14S,16S)-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-13,17-dioxabicyclo[14.1.0]heptadecane-8,12-dione		C26H39NO6S	493.658	InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/t14-,16+,19+,20-,21-,22-,24-/m0/s1	HESCAJZNRMSMJG-BCAXZHDFSA-N	C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C		chebi:60831		lincs	LSM-5798;	;formula	C26H39NO6S
chebi:63996				N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide		6-chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide	6-chloro-7,8-dihydroxy-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine hydrobromide	FHYWNBUFNGHNCP-UHFFFAOYSA-N	SKF 83959 hydrobromide	C18H21BrClNO2	Br.CN1CCc2c(cc(O)c(O)c2Cl)C(C1)c1cccc(C)c1	InChI=1S/C18H20ClNO2.BrH/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19;/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3;1H	398.72200	6-chloro-7,8-dihydroxy-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepinium bromide				reaxys	5196089;	;formula	C18H21BrClNO2
chebi:118436				2-[(2R,5S,6S)-5-[[(2-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(phenylmethyl)acetamide		InChI=1S/C22H26FN3O4/c23-17-8-4-5-9-18(17)25-22(29)26-19-11-10-16(30-20(19)14-27)12-21(28)24-13-15-6-2-1-3-7-15/h1-9,16,19-20,27H,10-14H2,(H,24,28)(H2,25,26,29)/t16-,19+,20-/m1/s1	SDPGYCOKVZGVFV-LSTHTHJFSA-N	415.459	C1C[C@@H]([C@H](O[C@H]1CC(=O)NCC2=CC=CC=C2)CO)NC(=O)NC3=CC=CC=C3F	C22H26FN3O4				lincs	LSM-29885;	;formula	C22H26FN3O4
chebi:128959				[(1S)-7-methoxy-2-methyl-1'-methylsulfonyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		InChI=1S/C17H23N3O4S/c1-19-8-17(9-20(10-17)25(3,22)23)15-12-5-4-11(24-2)6-13(12)18-16(15)14(19)7-21/h4-6,14,18,21H,7-10H2,1-3H3/t14-/m1/s1	CN1CC2(CN(C2)S(=O)(=O)C)C3=C([C@H]1CO)NC4=C3C=CC(=C4)OC	365.449	C17H23N3O4S	HEXPLJNODHPXAU-CQSZACIVSA-N				lincs	LSM-40511;	;formula	C17H23N3O4S
chebi:35289		chebi:18860	chebi:34035		1,2,3-trichlorobenzene		1,2,3-Trichlorbenzol	1,2,3-trichlorobenzene	RELMFMZEBKVZJC-UHFFFAOYSA-N	1,2,3-Trichlorobenzene	1,2,6-trichlorobenzene	InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H	181.44612	C6H3Cl3	vic-trichlorobenzene	Clc1cccc(Cl)c1Cl		chebi:27096		pmid	24289932;	;beilstein	956882;	;kegg	C14408;	;gmelin	847785;	;formula	C6H3Cl3	181.44612;	;um-bbd_compid	c0687;	;cas	87-61-6;	;metacyc	CPD-10627;	;reaxys	956882
chebi:124407				4-(dimethylamino)-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		525.684	C29H43N5O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO	BKMUEFYULUJJDU-VHSZZVNMSA-N	InChI=1S/C29H43N5O4/c1-21-17-34(22(2)20-35)29(37)16-24-15-25(31-28(36)7-6-14-32(3)4)8-9-26(24)38-27(21)19-33(5)18-23-10-12-30-13-11-23/h8-13,15,21-22,27,35H,6-7,14,16-20H2,1-5H3,(H,31,36)/t21-,22+,27+/m1/s1				lincs	LSM-35849;	;formula	C29H43N5O4
chebi:87571				6beta-hydroxyandrost-4-ene-3,17-dione		6beta-hydroxy-4-androstene-3,17-dione	6beta-hydroxyandrost-4-ene-3,17-dione	302.40790	6beta-hydroxyandrostenedione	InChI=1S/C19H26O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16,21H,3-8,10H2,1-2H3/t12-,13-,14-,16+,18+,19-/m0/s1	C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O	C19H26O3	WVAMBAWFDOYFOD-DQXCSHPPSA-N		chebi:19168	chebi:47909		cas	63-00-3;	;reaxys	3121689;	;formula	C19H26O3;	;pmid	1898086	9780031	2732228
chebi:89715				Cyclotetradecane		cyclotetradecane	C14H28	C1CCCCCCCCCCCCC1	1,8-Diazacyclotetradecane-2,9-dione	KATXJJSCAPBIOB-UHFFFAOYSA-N	196.373	InChI=1S/C14H28/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H2				cas	295-17-0;	;hmdb	HMDB33567;	;pmid	24421258	24260553;	;formula	C14H28
chebi:99520				LSM-10899		InChI=1S/C25H32N2O4/c1-17-13-27(18(2)15-28)25(30)23-12-8-7-11-22(23)21-10-6-5-9-20(21)16-31-24(17)14-26(4)19(3)29/h5-12,17-18,24,28H,13-16H2,1-4H3/t17-,18+,24+/m1/s1	C25H32N2O4	424.534	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C)[C@@H](C)CO	PBZGESVUNIXUSB-YTZAWJCFSA-N				lincs	LSM-10899;	;formula	C25H32N2O4
chebi:131823				methylated primary amine(1+)		[NH2+](*)C	CH5NR	a methylated primary amine	31.057				metacyc	A-METHYLATED-AMINE;	;formula	CH5NR
chebi:63860				(S)-nicotinium N-alpha-D-glucosiduronate		3,4,5-trihydroxy-6-[5-(1-methylpyrrolidin-2-yl)pyridin-1-yl]-oxane-2-carboxylate	[H][C@]1(CCCN1C)c1ccc[n+](c1)[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O	InChI=1S/C16H22N2O6/c1-17-6-3-5-10(17)9-4-2-7-18(8-9)15-13(21)11(19)12(20)14(24-15)16(22)23/h2,4,7-8,10-15,19-21H,3,5-6H2,1H3/t10-,11-,12-,13+,14-,15-/m0/s1	SAWAIULJDYFLPD-SOAFEQHCSA-N	nicotine N-glucuronide	1-(alpha-D-glucopyranuronosyl)-3-[(2S)-1-methylpyrrolidin-2-yl]pyridinium	(S)-1-alpha-D-glucopyranuronosyl-3-(1-methyl-2-pyrrolidinyl)pyridinium inner salt	C16H22N2O6	Nicotine glucuronide	338.35570				cas	152306-59-7;	;hmdb	HMDB01272;	;pmid	11201307	11846386	7902257	21497036	15265511;	;formula	C16H22N2O6
chebi:27872		chebi:21007	chebi:4172		D-Glucose oxime		D-Glucose oxime	FQDOAQMGAIINEJ-LJVFLWCUSA-N	InChI=1S/C6H13NO6/c8-2-4(10)6(12)5(11)3(9)1-7-13/h1,3-6,8-13H,2H2/b7-1+/t3-,4+,5+,6+/m0/s1	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)\\C=N\\O	C6H13NO6	195.171	D-glucose oxime		chebi:25750		kegg	C02264;	;formula	C6H13NO6
chebi:73350				Ala-Gly-Ser		A-G-S	L-alanylglycyl-L-serine	233.22180	L-Ala-Gly-L-Ser	NBTGEURICRTMGL-WHFBIAKZSA-N	Alanyl-glycyl-serine	C[C@H](N)C(=O)NCC(=O)N[C@@H](CO)C(O)=O	InChI=1S/C8H15N3O5/c1-4(9)7(14)10-2-6(13)11-5(3-12)8(15)16/h4-5,12H,2-3,9H2,1H3,(H,10,14)(H,11,13)(H,15,16)/t4-,5-/m0/s1	C8H15N3O5	AGS		chebi:47923		cas	85807-50-7;	;formula	C8H15N3O5
chebi:96982				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylmethanesulfonamide		C17H31N5O5S	InChI=1S/C17H31N5O5S/c1-13-8-22(14(2)11-23)17(24)6-5-7-21-9-15(18-19-21)12-27-16(13)10-20(3)28(4,25)26/h9,13-14,16,23H,5-8,10-12H2,1-4H3/t13-,14-,16-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C)N=N2)[C@H](C)CO	417.525	PUHFBKBPROGAIN-IIAWOOMASA-N		chebi:24995		lincs	LSM-8361;	;formula	C17H31N5O5S
chebi:65030				2'''-acetyl-6'''-hydroxyneomycin C(4+)		(1R,2R,3S,4R,6S)-4,6-diazaniumyl-2-{[3-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diazaniumyl-2,6-dideoxy-alpha-D-glucopyranoside	2'''-acetyl-6'''-hydroxyneomycin C	2'''-acetyl-6'''-deamino 6'''-hydroxyneomycin C(4+)	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+]	661.69690	UGNMCGGITJEYFO-KVQCZYKRSA-R	C25H51N5O15	InChI=1S/C25H47N5O15/c1-6(33)30-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(27)2-8(28)20(22)43-23-12(29)17(37)15(35)9(3-26)40-23/h7-25,31-32,34-39H,2-5,26-29H2,1H3,(H,30,33)/p+4/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1				formula	C25H51N5O15
chebi:37771				tungsten hexachloride		tungsten(6+) chloride	hexachlorotungsten	tungsten hexachloride	InChI=1S/6ClH.W/h6*1H;/q;;;;;;+6/p-6	KPGXUAIFQMJJFB-UHFFFAOYSA-H	WCl6	Wolframhexachlorid	Cl6W	Cl[W](Cl)(Cl)(Cl)(Cl)Cl	[WCl6]	396.55620	tungsten(VI) chloride	hexachloridotungsten	wolfram hexachloride				cas	13283-01-7;	;gmelin	2883;	;molbase	310;	;formula	Cl6W
chebi:127050				(6R,7S,8R)-7-[4-(1-cyclopentenyl)phenyl]-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C25H26FN3O3	435.492	DSZQZOFAUISKMN-FIXSFTCYSA-N	InChI=1S/C25H26FN3O3/c26-19-9-11-20(12-10-19)27-25(32)28-13-21-24(22(15-30)29(21)23(31)14-28)18-7-5-17(6-8-18)16-3-1-2-4-16/h3,5-12,21-22,24,30H,1-2,4,13-15H2,(H,27,32)/t21-,22-,24-/m0/s1	C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)NC5=CC=C(C=C5)F				lincs	LSM-38613;	;formula	C25H26FN3O3
chebi:122040				2-cyano-N-(1,1-dioxo-3-thiolanyl)-3-[2-(4-fluorophenoxy)-9-methyl-4-oxo-3-pyrido[1,2-a]pyrimidinyl]-2-propenamide		C23H19FN4O5S	CC1=CC=CN2C1=NC(=C(C2=O)C=C(C#N)C(=O)NC3CCS(=O)(=O)C3)OC4=CC=C(C=C4)F	ANTLQBMMFPNGQF-UHFFFAOYSA-N	InChI=1S/C23H19FN4O5S/c1-14-3-2-9-28-20(14)27-22(33-18-6-4-16(24)5-7-18)19(23(28)30)11-15(12-25)21(29)26-17-8-10-34(31,32)13-17/h2-7,9,11,17H,8,10,13H2,1H3,(H,26,29)	482.486		chebi:35618		lincs	LSM-33483;	;formula	C23H19FN4O5S
chebi:89641				4-Methoxytyramine		InChI=1S/C9H13NO2/c1-12-9-3-2-7(4-5-10)6-8(9)11/h2-3,6,11H,4-5,10H2,1H3	WJXQFVMTIGJBFX-UHFFFAOYSA-N	5-Hydroxy-4-methoxy-Benzeneethanamine	3-Hydroxy-4-methoxyphenethylamine	5-(2-Aminoethyl)-2-methoxyphenol	4-Methoxy-3-hydroxyphenethylamine hydrochloride	5-(2-aminoethyl)-2-methoxyphenol	C9H13NO2	4-O-Methyldopamine	167.205	Lopac-H-3132	4-(2-Aminoethyl)guaiacol hydrochloride	3-Hydroxy-4-methoxy-Benzeneethanamine	COC=1C=CC(CCN)=CC1O		chebi:33567		cas	3213-30-7;	;hmdb	HMDB12162;	;metacyc	CPD-7665;	;formula	C9H13NO2;	;pmid	6518609
chebi:63276				mycinamicin		mycinamicins		chebi:25105		formula	
chebi:33203		chebi:1304	chebi:11081		(Z)-24-ethylidenelophenol		InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1	(3beta,5alpha)-4-methylstigmasta-7,24(28)-dien-3-ol	(24Z)-4alpha-methyl-5alpha-stigmasta-7,24(28)-dien-3beta-ol	[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\\C(=C\\C)C(C)C	LPZCCMIISIBREI-JXMPMKKESA-N	C30H50O	alpha1-Sitosterol	(Z)-24-ethylidenelophenol	426.71740	(Z)-24-Ethylidenelophenol		chebi:36836		cas	11040-28-1	474-40-8;	;beilstein	3222151;	;knapsack	C00007321;	;formula	C30H50O	426.71740;	;lipid_maps_instance	LMST01040144
chebi:71332				(3-nitro-4-oxidophenyl)acetate		QBHBHOSRLDPIHG-UHFFFAOYSA-L	[O-]C(=O)Cc1ccc([O-])c(c1)[N+]([O-])=O	(3-nitro-4-oxidophenyl)acetate	C8H5NO5	195.12900	InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)/p-2		chebi:35757		pmid	18658270;	;formula	C8H5NO5
chebi:79885				12alpha-Hydroxy-5beta-pregnane-3,20-dione		332.47700	InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h13,15-19,24H,4-11H2,1-3H3/t13-,15+,16-,17+,18+,19+,20+,21-/m1/s1	WOUWWZYKGYDVMI-PHFNMVBRSA-N	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C21H32O3				kegg	C15384;	;formula	C21H32O3
chebi:33184		chebi:6523	chebi:13649	chebi:14530	chebi:25073		long-chain fatty acyl-CoA		LCFA-CoA	long-chain fatty acyl-coenzyme As	LCFA-coenzyme As	LCFA-coenzyme A	794.53600	a long-chain acyl-CoA (OLD)	Long-chain acyl-CoA	LCFA-CoAs	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O	long-chain fatty acyl-CoAs	C22H35N7O17P3SR	long-chain fatty acyl-coenzyme A		chebi:37554		kegg	C02843;	;pmid	16357361	14516204	10224157	19679826	17652214	19170545;	;formula	C22H35N7O17P3SR
chebi:59093				alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-alpha-GlcNAc(PP-Dol)		(C5H8)nC90H154N2O62P2	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc(PP-Dol)	(GlcNAc)2 (Man)9 (PP-Dol)1	alpha-Manp-(1->2)-alpha-Manp-(1->2)-alpha-Manp-(1->3)-[alpha-Manp-(1->2)-alpha-Manp-(1->3)-[alpha-Manp-(1->2)-alpha-Manp-(1->6)]-alpha-Manp-(1->6)]-beta-Manp-(1->4)-beta-GlcpNAc-(1->4)-alpha-GlcpNAc(PP-Dol)		chebi:15926		kegg	G00007	C05868;	;formula	(C5H8)nC90H154N2O62P2
chebi:53625				poly(spiropyran methacrylate) macromolecule		poly(spiropyran methacrylate)	(C23H23NO3)n	poly(1',3',3'-trimethyl-1',3'-dihydrospiro[chromene-2,2'-indol]-6-yl methacrylate)	poly(1-methyl-1-{[(1',3',3'-trimethyl-1',3'-dihydrospiro[chromene-2,2'-indol]-6-yl)oxy]carbonyl}ethylene)				formula	(C23H23NO3)n
chebi:117681				N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		561.735	InChI=1S/C29H43N3O6S/c1-21-18-32(22(2)20-33)29(34)26-17-24(30-39(35,36)25-12-7-6-8-13-25)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-31(4)5/h6-8,12-15,17,21-23,28,30,33H,9-11,16,18-20H2,1-5H3/t21-,22-,23+,28+/m0/s1	C29H43N3O6S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C	DKJIIKWCTXJSNY-HIAVRWOZSA-N		chebi:24995		lincs	LSM-29130;	;formula	C29H43N3O6S
chebi:133056				1''-hydroxycannabidiol		1''-hydroxy-CBD	330.462	1''-HO-cannabidiol	OEWBQBNIVUMUKU-MYFVLZFPSA-N	1''-hydroxy-cannabidiol	InChI=1S/C21H30O3/c1-5-6-7-18(22)15-11-19(23)21(20(24)12-15)17-10-14(4)8-9-16(17)13(2)3/h10-12,16-18,22-24H,2,5-9H2,1,3-4H3/t16-,17+,18?/m0/s1	C21H30O3	1''-HO-CBD	(1'R,2'R)-4-(1-hydroxypentyl)-5'-methyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydrobiphenyl-2,6-diol	C=1(C(=CC(=CC1O)C(CCCC)O)O)[C@H]2[C@](CCC(=C2)C)([H])C(C)=C	1''-OH-cannabidiol	1''-OH-CBD		chebi:35681		reaxys	22690711;	;formula	C21H30O3;	;pmid	21704641
chebi:74972				(11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoyl-CoA		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-oxo-C26:5(omega-3)-CoA	QKZQPYCWWGFPSM-NXZKYKDTSA-N	InChI=1S/C47H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,33-34,36,40-42,46,58-59H,4,7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/b6-5-,9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11Z,14Z,17Z,20Z,23Z)-3-oxohexacosa-11,14,17,20,23-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	(11Z,14Z,17Z,20Z,23Z)-3-ketohexacosapentaenoyl-CoA	1150.11300	C47H74N7O18P3S		chebi:15489	chebi:61910	chebi:51006		formula	C47H74N7O18P3S
chebi:75340				beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-(hexacosanoyl)sphingosine		IQRQEGPSHLXODZ-RDBBDEDXSA-N	N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide	beta-lactosylceramide	C56H107NO13	beta-LacCer	1002.44770	beta-lactosyl-N-(hexacosanoyl)sphingosine	N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide	InChI=1S/C56H107NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(61)57-44(45(60)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)43-67-55-53(66)51(64)54(47(42-59)69-55)70-56-52(65)50(63)49(62)46(41-58)68-56/h37,39,44-47,49-56,58-60,62-66H,3-36,38,40-43H2,1-2H3,(H,57,61)/b39-37+/t44-,45+,46+,47+,49-,50-,51+,52+,53+,54+,55+,56-/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC		chebi:17950		pmid	21810611;	;formula	C56H107NO13
chebi:125599				N'-(3-chlorophenyl)-N,N-dimethyl-N'-phenylpropane-1,3-diamine		InChI=1S/C17H21ClN2/c1-19(2)12-7-13-20(16-9-4-3-5-10-16)17-11-6-8-15(18)14-17/h3-6,8-11,14H,7,12-13H2,1-2H3	C17H21ClN2	CN(C)CCCN(C1=CC=CC=C1)C2=CC(=CC=C2)Cl	CZQBSJINVGDIAD-UHFFFAOYSA-N	288.816				lincs	LSM-37143;	;formula	C17H21ClN2
chebi:95088				4-[7-acetyl-8-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1H-1,5-naphthyridin-2-ylidene]-2,6-dichloro-1-cyclohexa-2,5-dienone		WZJUACDPTWDYSI-UHFFFAOYSA-N	CC(=O)C1=CN=C2C=CC(=C3C=C(C(=O)C(=C3)Cl)Cl)NC2=C1NC4CCC(CC4)CN(C)C	487.422	C25H28Cl2N4O2	InChI=1S/C25H28Cl2N4O2/c1-14(32)18-12-28-22-9-8-21(16-10-19(26)25(33)20(27)11-16)30-24(22)23(18)29-17-6-4-15(5-7-17)13-31(2)3/h8-12,15,17,30H,4-7,13H2,1-3H3,(H,28,29)				lincs	LSM-6340;	;formula	C25H28Cl2N4O2
chebi:27994		chebi:12251	chebi:25089	chebi:20779	chebi:29061	chebi:6582		luteolin 7-O-beta-D-glucoside		448.37690	2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one	Luteolin-7-glucoside	C21H20O11	Luteolin 7-monoglucoside	Luteolin 7-O-glucopyranoside	7-O-beta-D-Glucosyl-5,7,3',4'-tetrahydroxyflavone	7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one	Cinaroside	Luteolin 7-O-glucoside	2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside	Luteolin 7-glucoside	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	Luteolin 7-O-beta-D-glucoside	Cynaroside	7-Glucosylluteolin	InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1	Luteoloside	PEFNSGRTCBGNAN-QNDFHXLGSA-N	7-Glucoluteolin		chebi:22798		wikipedia	Cynaroside;	;metacyc	LUTEOLIN-7-O-BETA-D-GLUCOSIDE;	;kegg	C03951;	;hmdb	HMDB35588;	;formula	C21H20O11;	;lipid_maps_instance	LMPK12110642;	;cas	5373-11-5;	;patent	US2011207684	CN101474196;	;pmid	7875536	22741463	23019878	20127879;	;knapsack	C00004266;	;reaxys	66982
chebi:120284				4-chloro-N-[(2R,3S,6R)-6-[2-[4-(3-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		InChI=1S/C22H24ClFN4O4S/c23-16-4-7-19(8-5-16)33(30,31)26-20-9-6-18(32-22(20)14-29)10-11-28-13-21(25-27-28)15-2-1-3-17(24)12-15/h1-5,7-8,12-13,18,20,22,26,29H,6,9-11,14H2/t18-,20+,22+/m1/s1	494.969	CDLJASURWSOPPJ-CBQOVEMMSA-N	C1C[C@@H]([C@@H](O[C@H]1CCN2C=C(N=N2)C3=CC(=CC=C3)F)CO)NS(=O)(=O)C4=CC=C(C=C4)Cl	C22H24ClFN4O4S				lincs	LSM-31727;	;formula	C22H24ClFN4O4S
chebi:114581				5-[(4-chlorophenyl)-oxomethyl]-2-(dimethylaminomethylidene)-3-oxo-7-pyrrolo[2,1-b]thiazolecarboxylic acid methyl ester		390.842	CN(C)C=C1C(=O)N2C(=CC(=C2S1)C(=O)OC)C(=O)C3=CC=C(C=C3)Cl	IJFUBADKLMNNRE-UHFFFAOYSA-N	C18H15ClN2O4S	InChI=1S/C18H15ClN2O4S/c1-20(2)9-14-16(23)21-13(8-12(17(21)26-14)18(24)25-3)15(22)10-4-6-11(19)7-5-10/h4-9H,1-3H3		chebi:76224		lincs	LSM-26043;	;formula	C18H15ClN2O4S
chebi:130333				1-[(1S,2aR,8bR)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone		C1CC1CC(=O)N2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@H]2CO)C(=O)C5=CC6=C(C=C5)OCO6	InChI=1S/C24H24N2O5/c27-12-19-23-16-3-1-2-4-17(16)25(11-18(23)26(19)22(28)9-14-5-6-14)24(29)15-7-8-20-21(10-15)31-13-30-20/h1-4,7-8,10,14,18-19,23,27H,5-6,9,11-13H2/t18-,19+,23+/m0/s1	C24H24N2O5	420.459	JXUIDYBNAPLZHZ-YCRNBWNJSA-N				lincs	LSM-41882;	;formula	C24H24N2O5
chebi:74694				1-palmitoleoyl-sn-glycerol 3-phosphate(2-)		GLGQZYWTNAOWHT-JTHGQSKGSA-L	InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h7-8,18,20H,2-6,9-17H2,1H3,(H2,22,23,24)/p-2/b8-7-/t18-/m1/s1	[H][C@@](O)(COC(=O)CCCCCCC\\C=C/CCCCCC)COP([O-])([O-])=O	(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropyl phosphate	1-(9Z-hexadecenoyl)-sn-glycero-3-phosphate	1-(9Z)-hexadecenoyl-sn-glycerol 3-phosphate(2-)	C19H35O7P	406.45080		chebi:57970		formula	C19H35O7P
chebi:96121				N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C28H33N5O6S	567.659	RZEXHRSKTOKTQU-UMEGOILYSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3OC)O[C@@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@H](C)CO	InChI=1S/C28H33N5O6S/c1-19-14-33(20(2)17-34)28(35)23-12-21(10-11-22-8-6-7-9-24(22)38-5)13-29-27(23)39-25(19)15-32(4)40(36,37)26-16-31(3)18-30-26/h6-9,12-13,16,18-20,25,34H,14-15,17H2,1-5H3/t19-,20-,25-/m1/s1		chebi:51683		lincs	LSM-7500;	;formula	C28H33N5O6S
chebi:87618				15alpha-hydroxyestrone		(15alpha)-3,15-dihydroxyestra-1,3,5(10)-trien-17-one	InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)17(18)15(20)9-16(18)21/h3,5,8,13-15,17,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,17-,18-/m1/s1	286.366	C18H22O3	[C@H]1([C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H])O	FDFNTZDUOBCJMD-DMHIMHRUSA-N	15alpha-hydroxyoestrone	15alpha-hydroxyestrone	3,15alpha-dihydroxyestra-1,3,5(10)-trien-17-one		chebi:19168		pmid	956337	1218452	12865317	7792832	5866044	630454	16742573	4323123;	;formula	C18H22O3;	;reaxys	2625341
chebi:80182				GDP-L-gulose		MVMSCBBUIHUTGJ-KTEPSGLNSA-N	605.34110	C16H25N5O16P2	InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5+,7+,8+,9-,10+,11-,14?,15+/m0/s1	Nc1nc2n(cnc2c(=O)[nH]1)C1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O				pdbechem	GKE;	;kegg	C15925;	;formula	C16H25N5O16P2
chebi:70750				ciguatoxin ABC ring fragment		InChI=1S/C16H24O6/c17-9-10(18)6-7-11-3-1-4-13-16(21-11)14(19)15-12(22-13)5-2-8-20-15/h1,3,6-7,10-19H,2,4-5,8-9H2/b7-6+/t10-,11+,12+,13-,14-,15+,16-/m0/s1	UQBKARYLDQRSJF-MHXRFSLHSA-N	C16H24O6	(2S,3E)-4-[(4aR,5aS,9R,10aR,11S,11aS)-11-hydroxy-2,3,4,4a,5a,6,9,10a,11,11a-decahydropyrano[2',3':5,6]pyrano[3,2-b]oxepin-9-yl]but-3-ene-1,2-diol	312.35820	[H][C@@]12CCCO[C@@]1([H])[C@H](O)[C@@]1([H])O[C@]([H])(C=CC[C@]1([H])O2)\\C=C\\[C@H](O)CO		chebi:36468		pmid	22575284;	;formula	C16H24O6
chebi:112706				7-[4-[[[(4-bromophenyl)-oxomethyl]amino]-sulfanylidenemethyl]-1-piperazinyl]-1-ethyl-6-fluoro-4-oxo-3-quinolinecarboxylic acid		InChI=1S/C24H22BrFN4O4S/c1-2-28-13-17(23(33)34)21(31)16-11-18(26)20(12-19(16)28)29-7-9-30(10-8-29)24(35)27-22(32)14-3-5-15(25)6-4-14/h3-6,11-13H,2,7-10H2,1H3,(H,33,34)(H,27,32,35)	561.425	GSFVYQNRFITLTB-UHFFFAOYSA-N	C24H22BrFN4O4S	CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=S)NC(=O)C4=CC=C(C=C4)Br)F)C(=O)O				lincs	LSM-24116;	;formula	C24H22BrFN4O4S
chebi:104662				1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C	InChI=1S/C30H47N5O6/c1-19-16-35(20(2)18-36)29(37)25-15-24(33(6)7)12-13-26(25)40-21(3)11-9-10-14-39-27(19)17-34(8)30(38)31-28-22(4)32-41-23(28)5/h12-13,15,19-21,27,36H,9-11,14,16-18H2,1-8H3,(H,31,38)/t19-,20+,21+,27+/m0/s1	AQPDNHSQVUKPGE-ZAACQVCWSA-N	573.725	C30H47N5O6		chebi:24995		lincs	LSM-16025;	;formula	C30H47N5O6
chebi:70042				Carijodienone		(5R)-5,9-Cyclo-9,10-secopregna-1(10),3,20-trien-2-one	[H][C@@]12CC[C@@]3(C=CC(=O)C=C3C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C=C	296.44640	C21H28O	InChI=1S/C21H28O/c1-4-15-5-6-18-17-8-12-21(11-7-16(22)13-14(21)2)19(17)9-10-20(15,18)3/h4,7,11,13,15,17-19H,1,5-6,8-10,12H2,2-3H3/t15-,17-,18-,19-,20+,21+/m0/s1	WBURTZSEYTVSRX-OPJRWSFGSA-N				pmid	21235217;	;formula	C21H28O
chebi:104236				5-methoxy-1-methyl-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine		C18H29NO	CCCN(CCC)C1CCC2=C(C1C)C=CC=C2OC	275.430	InChI=1S/C18H29NO/c1-5-12-19(13-6-2)17-11-10-16-15(14(17)3)8-7-9-18(16)20-4/h7-9,14,17H,5-6,10-13H2,1-4H3	BTOJYCTUJJHANF-UHFFFAOYSA-N				lincs	LSM-15600;	;formula	C18H29NO
chebi:17692		chebi:26091	chebi:10476	chebi:12804		cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid		200.14552	O[C@H]1C=C(C(O)=O)C(=C[C@H]1O)C(O)=O	C8H8O6	InChI=1S/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/t5-,6+	rel-(4R,5S)-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid	cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate	Phthalate-4,5-cis-dihydrodiol	cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid	MFSRJRFDIILHFC-OLQVQODUSA-N		chebi:36194		cas	130073-64-2;	;um-bbd_compid	c0182;	;kegg	C04783;	;formula	C8H8O6
chebi:110750				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide		C24H33N3O5S	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@@H]1OC)C)C	475.603	ZDHXOKWVDFHFNO-SPEDKVCISA-N	InChI=1S/C24H33N3O5S/c1-16-8-6-7-9-23(16)33(29,30)26-19-10-11-21-20(12-19)24(28)27(4)14-22(31-5)17(2)13-25-18(3)15-32-21/h6-12,17-18,22,25-26H,13-15H2,1-5H3/t17-,18-,22-/m0/s1		chebi:24995		lincs	LSM-22194;	;formula	C24H33N3O5S
chebi:98070				2-[(2R,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide		InChI=1S/C21H31N3O7S/c1-4-32(27,28)23-14-5-8-18-16(11-14)21(26)24(2)17-7-6-15(31-19(17)13-30-18)12-20(25)22-9-10-29-3/h5,8,11,15,17,19,23H,4,6-7,9-10,12-13H2,1-3H3,(H,22,25)/t15-,17-,19-/m1/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@@H](CC[C@@H](O3)CC(=O)NCCOC)N(C2=O)C	469.554	RVSYYJUWHXUHRD-SZVBFZGTSA-N	C21H31N3O7S		chebi:35358		lincs	LSM-9449;	;formula	C21H31N3O7S
chebi:31435				Coumeroic acid		InChI=1S/C17H14N2O7/c1-6-9(16(23)24)5-18-11(6)15(22)19-12-13(21)8-3-4-10(20)7(2)14(8)26-17(12)25/h3-5,18,20-21H,1-2H3,(H,19,22)(H,23,24)	C17H14N2O7	Cc1c(c[nH]c1C(=O)Nc1c(O)c2ccc(O)c(C)c2oc1=O)C(O)=O	DBCRBUVJYHSJEQ-UHFFFAOYSA-N	358.303	Coumeroic acid				kegg	C12478;	;formula	C17H14N2O7
chebi:23129				chloroamino acid		chloroamino acids		chebi:24470		formula	
chebi:77232				(15Z,18Z,21Z,24Z)-triacontatetraenoate		443.72530	InChI=1S/C30H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-29H2,1H3,(H,31,32)/p-1/b7-6-,10-9-,13-12-,16-15-	(15Z,18Z,21Z,24Z)-triacontatetraenoate	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCC([O-])=O	(15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoate	all-cis-triaconta-15,18,21,24-tetraenoate	OYFUVVSDGVEUMN-DOFZRALJSA-M	C30:4(omega-6)(1-)	C30H51O2		chebi:76567	chebi:58950	chebi:78079		formula	C30H51O2
chebi:22299				aldonate		aldonates	aldonate		chebi:35757	chebi:33721		formula	
chebi:90242				caffeic acid 3-sulfate		caffeic acid 3'-O-sulfate	C9H8O7S	O(C=1C=C(/C=C/C(O)=O)C=CC1O)S(O)(=O)=O	(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoic acid	caffeic acid 3'-sulfate	caffeic acid 3-O-sulfate	260.222	InChI=1S/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b4-2+	caffeic acid 3-sulphate	VWQNTRNACRFUCQ-DUXPYHPUSA-N		chebi:24688	chebi:37919		hmdb	HMDB41706;	;pmid	21676405	21481558	19460943	20842300	23157164;	;formula	C9H8O7S;	;reaxys	6603942
chebi:102021				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C23H35N3O5	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C	BIFUFKYMXIZDEA-WHSLLNHNSA-N	433.542	InChI=1S/C23H35N3O5/c1-15-12-24-16(2)14-31-20-11-18(25-22(27)17-7-9-30-10-8-17)5-6-19(20)23(28)26(3)13-21(15)29-4/h5-6,11,15-17,21,24H,7-10,12-14H2,1-4H3,(H,25,27)/t15-,16-,21-/m1/s1		chebi:24995		lincs	LSM-13382;	;formula	C23H35N3O5
chebi:36538		chebi:19617		2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate		233.19740	2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate	O\\C(=C\\C=C/C(=O)c1ccccc1O)C([O-])=O	C12H9O5	MWGXDZHCLRMDFE-TZFLZTJBSA-M	InChI=1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/p-1/b6-3-,11-7+	(2E,4Z)-2-hydroxy-6-(2-hydroxyphenyl)-6-oxohexa-2,4-dienoate		chebi:35976		um-bbd_compid	c0041;	;kegg	C07731;	;metacyc	CPD-928;	;formula	C12H9O5
chebi:111976				N-[(4R,7S,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		495.572	InChI=1S/C26H33N5O5/c1-16-13-31(25(33)18-5-6-18)17(2)15-36-22-8-7-19(29-24(32)21-12-27-9-10-28-21)11-20(22)26(34)30(3)14-23(16)35-4/h7-12,16-18,23H,5-6,13-15H2,1-4H3,(H,29,32)/t16-,17+,23-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4	XITJMNWLTPOVPR-MFEFFIJZSA-N	C26H33N5O5		chebi:24995		lincs	LSM-23389;	;formula	C26H33N5O5
chebi:117192				2-[[1-oxo-2-(2-pyrimidinylthio)ethyl]amino]-6-(phenylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester		DTWIIKJJMVZEDY-UHFFFAOYSA-N	InChI=1S/C23H24N4O3S2/c1-2-30-22(29)20-17-9-12-27(13-16-7-4-3-5-8-16)14-18(17)32-21(20)26-19(28)15-31-23-24-10-6-11-25-23/h3-8,10-11H,2,9,12-15H2,1H3,(H,26,28)	CCOC(=O)C1=C(SC2=C1CCN(C2)CC3=CC=CC=C3)NC(=O)CSC4=NC=CC=N4	468.595	C23H24N4O3S2				lincs	LSM-28641;	;formula	C23H24N4O3S2
chebi:73393				Ala-Pro		WPWUFUBLGADILS-WDSKDSINSA-N	C8H14N2O3	A-P	L-Ala-L-Pro	186.20840	InChI=1S/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6-/m0/s1	AP	C[C@H](N)C(=O)N1CCC[C@H]1C(O)=O	L-alanyl-L-proline		chebi:46761		cas	13485-59-1;	;hmdb	HMDB28695;	;reaxys	3546017;	;formula	C8H14N2O3
chebi:95707				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		509.621	InChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)10-7-11-28-19(12-24-25-28)16-34-21(17)14-26(3)35(31,32)22-9-6-5-8-20(22)33-4/h5-6,8-9,12,17-18,21,29H,7,10-11,13-16H2,1-4H3/t17-,18-,21+/m1/s1	QLGFDRXFQQZFKX-OPYAIIAOSA-N	C23H35N5O6S	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)[C@H](C)CO		chebi:24995		lincs	LSM-7086;	;formula	C23H35N5O6S
chebi:93185				1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid		CMHQDSBIBSKHFP-UHFFFAOYSA-N	C23H21F6NO3	473.409	InChI=1S/C23H21F6NO3/c24-22(25,26)18-7-3-15(4-8-18)20(16-5-9-19(10-6-16)23(27,28)29)33-13-12-30-11-1-2-17(14-30)21(31)32/h2-10,20H,1,11-14H2,(H,31,32)	C1CN(CC(=C1)C(=O)O)CCOC(C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)C(F)(F)F				lincs	LSM-3509;	;formula	C23H21F6NO3
chebi:127061				3-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		C30H41N3O3	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@H]3CO)CC5CCOCC5	HTOXPRASVGCNJV-SSBOKUKZSA-N	491.666	InChI=1S/C30H41N3O3/c1-31(2)30(35)26-7-5-6-25(18-26)23-8-10-24(11-9-23)29-27-20-32(19-22-12-16-36-17-13-22)14-3-4-15-33(27)28(29)21-34/h5-11,18,22,27-29,34H,3-4,12-17,19-21H2,1-2H3/t27-,28+,29-/m1/s1				lincs	LSM-38624;	;formula	C30H41N3O3
chebi:114355				N-(4-hydroxy-2-oxo-1H-quinolin-3-yl)pentanamide		C14H16N2O3	InChI=1S/C14H16N2O3/c1-2-3-8-11(17)16-12-13(18)9-6-4-5-7-10(9)15-14(12)19/h4-7H,2-3,8H2,1H3,(H,16,17)(H2,15,18,19)	CCCCC(=O)NC1=C(C2=CC=CC=C2NC1=O)O	JNYOMKSHUGWGRK-UHFFFAOYSA-N	260.289				lincs	LSM-25815;	;formula	C14H16N2O3
chebi:131360				2-phenyl-1,2-propanediol		LNCZPZFNQQFXPT-UHFFFAOYSA-N	152.191	InChI=1S/C9H12O2/c1-9(11,7-10)8-5-3-2-4-6-8/h2-6,10-11H,7H2,1H3	C9H12O2	1,2-dihydroxy-2-phenylpropane	C=1(C(CO)(O)C)C=CC=CC1	2-phenylpropane-1,2-diol	1,2-dihydroxycumene				cas	4217-66-7;	;reaxys	1936625;	;formula	C9H12O2
chebi:27432		chebi:10298	chebi:43891	chebi:22462		alpha-linolenic acid		alpha-linolenic acid	linolenic acid	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-	DTOSIQBPPRVQHS-PDBXOOCHSA-N	all-cis-9,12,15-octadecatrienoic acid	(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid	alpha-Linolenic acid	9-cis,12-cis,15-cis-octadecatrienoic acid	9,12,15-Octadecatrienoic acid	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(O)=O	ALA	cis,cis,cis-9,12,15-octadecatrienoic acid	(Z,Z,Z)-9,12,15-octadecatrienoic acid	278.42960	(9Z,12Z,15Z)-Octadecatrienoic acid	C18H30O2	ALPHA-LINOLENIC ACID	(9,12,15)-linolenic acid	cis-Delta(9,12,15)-octadecatrienoic acid		chebi:25681	chebi:25048		wikipedia	Alpha-Linolenic_acid;	;pdbechem	LNL;	;kegg	C06427;	;formula	C18H30O2;	;lipid_maps_instance	LMFA01030152;	;beilstein	1727693;	;metacyc	LINOLENIC_ACID;	;knapsack	C00007247;	;pmid	24855655	10232625	11304127	19269799	24320056	24639012;	;cas	463-40-1;	;hmdb	HMDB01388;	;gmelin	57558;	;drugbank	DB00132;	;reaxys	1727693
chebi:65151				beta-D-Galp3S-(1->3-)-beta-D-GlcpNAc		[3OSO3]Galbeta1-3GlcNAcbeta	3-O-sulfo-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	463.41200	C14H25NO14S	2-acetamido-2-deoxy-3-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranose	JWSDQIUWYOEXRI-FUMFZKGCSA-N	(3S)Galbeta1-3GlcNAcbeta	3-O-sulfo-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine	beta-D-Gal3S-(1->3-)-beta-D-GlcNAc	(3S)Galb1-3GlcNAcb	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O	InChI=1S/C14H25NO14S/c1-4(18)15-7-11(8(19)5(2-16)26-13(7)22)28-14-10(21)12(29-30(23,24)25)9(20)6(3-17)27-14/h5-14,16-17,19-22H,2-3H2,1H3,(H,15,18)(H,23,24,25)/t5-,6-,7-,8-,9+,10-,11-,12+,13-,14+/m1/s1		chebi:37909		pmid	19443021	25568069;	;formula	C14H25NO14S
chebi:112996				4-[[5-(4-fluorophenyl)-3-methyl-4-oxo-2-thieno[2,3-d]pyrimidinyl]thio]-2-(1-iminoethyl)-3-oxobutanenitrile		414.479	C19H15FN4O2S2	InChI=1S/C19H15FN4O2S2/c1-10(22)13(7-21)15(25)9-28-19-23-17-16(18(26)24(19)2)14(8-27-17)11-3-5-12(20)6-4-11/h3-6,8,13,22H,9H2,1-2H3	CC(=N)C(C#N)C(=O)CSC1=NC2=C(C(=CS2)C3=CC=C(C=C3)F)C(=O)N1C	PZPKYIAWACKNBG-UHFFFAOYSA-N				lincs	LSM-24406;	;formula	C19H15FN4O2S2
chebi:98881				N-[(3,4-dichlorophenyl)methyl]-2-[(2R,5R,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide		InChI=1S/C21H23Cl2FN2O5S/c22-17-7-1-13(9-18(17)23)11-25-21(28)10-15-4-8-19(20(12-27)31-15)26-32(29,30)16-5-2-14(24)3-6-16/h1-3,5-7,9,15,19-20,26-27H,4,8,10-12H2,(H,25,28)/t15-,19-,20+/m1/s1	505.389	C21H23Cl2FN2O5S	IBEFNTNFDPOULD-YSGRDPCXSA-N	C1C[C@H]([C@@H](O[C@H]1CC(=O)NCC2=CC(=C(C=C2)Cl)Cl)CO)NS(=O)(=O)C3=CC=C(C=C3)F				lincs	LSM-10260;	;formula	C21H23Cl2FN2O5S
chebi:103854				N-[5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide		309.386	CS(=O)(=O)NC1=C(C=CC2=C1CCCC2C3=NCCN3)O	OQFCXJDXHCDLHX-UHFFFAOYSA-N	InChI=1S/C14H19N3O3S/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18/h5-6,11,17-18H,2-4,7-8H2,1H3,(H,15,16)	C14H19N3O3S				lincs	LSM-15205;	;formula	C14H19N3O3S
chebi:86680				lignin cw compound-116		C=CCC1=CC(=C(C(=C1)OC)OC(C)=O)OC	236.104858992	FDYLVSINANJYBC-UHFFFAOYSA-N	C13H16O4	InChI=1S/C13H16O4/c1-5-6-10-7-11(15-3)13(17-9(2)14)12(8-10)16-4/h5,7-8H,1,6H2,2-4H3		chebi:36054		formula	C13H16O4
chebi:71464				palmitoyl ethanolamide		PEA	palmitoylethanolamide	Palmitoyl-EA	palmidrolum	299.49190	HXYVTAGFYLMHSO-UHFFFAOYSA-N	Anandamide (16:0)	Palmitinsaeure-beta-hydroxyethylamid	C18H37NO2	hexadecanoyl ethanolamide	Palmitoylethanolamide	palmidrol	Palmitic acid monoethanolamide	N-(2-hydroxyethyl)hexadecanamide	Monoethanolamine palmitic acid amide	Palmitamide MEA	N-palmitoylethanolamine	N-hexadecanoyl ethanolamine	N-(2-Hydroxyethyl)palmitamide	InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)	Hydroxyethylpalmitamide	CCCCCCCCCCCCCCCC(=O)NCCO		chebi:85283	chebi:15897		wikipedia	Palmitoylethanolamide;	;lincs	LSM-3518;	;kegg	C16512	D08328;	;hmdb	HMDB02100;	;formula	C18H37NO2;	;lipid_maps_instance	LMFA08040013;	;cas	544-31-0;	;patent	WO2009133574	US2011171313	WO2011027373	CA2738117	EP2276461	US2011046225;	;pmid	23201387	22595021	18501510	19395322	21564082	20462810	16715117	19622239	21562563	4559625	22912814	4584774	19535304	22172516	4704121	21705689	5165412;	;reaxys	1789716
chebi:29410				(hydridosulfido)dioxygen(.)		65.07274	HSOO(.)	[H]SO[O]	InChI=1S/HO2S/c1-2-3/h3H	PWUAZNLOWMSNQX-UHFFFAOYSA-N	(hydridosulfido)dioxygen(.)	HO2S				gmelin	1123425;	;formula	HO2S
chebi:127098				N-[[(4R,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide		C27H40N2O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4CCCCC4)[C@@H](C)CO	BAVJOCCOTRWQAG-RNHFSVANSA-N	504.684	InChI=1S/C27H40N2O5S/c1-19-16-29(20(2)18-30)35(32,33)26-14-13-23(21-9-7-8-10-21)15-24(26)34-25(19)17-28(3)27(31)22-11-5-4-6-12-22/h9,13-15,19-20,22,25,30H,4-8,10-12,16-18H2,1-3H3/t19-,20+,25+/m1/s1		chebi:35618		lincs	LSM-38661;	;formula	C27H40N2O5S
chebi:33843				arabinonic acid derivative		arabinonic acid derivatives	arabinonic acids		chebi:63454		formula	
chebi:49499				beryllium difluoride		F[Be]F	Beryllium fluoride	Berylliumfluorid	Be2F4	InChI=1S/Be.2FH/h;2*1H/q+2;;/p-2	47.00899	JZKFIPKXQBZXMW-UHFFFAOYSA-L	BeF2				gmelin	95146;	;formula	BeF2;	;cas	7787-49-7;	;reaxys	14667390;	;metacyc	CPD0-1230;	;pmid	11897645	20572721	18651739	2808407	16223284	16771420	16771419	17979355	20529842	8800204	1551879	17963376	19561071	21141831
chebi:116984				3-amino-2-[(4-methoxyanilino)-oxomethyl]-4-(4-methoxyphenyl)-6-methyl-5-thieno[2,3-b]pyridinecarboxylic acid ethyl ester		CCOC(=O)C1=C(N=C2C(=C1C3=CC=C(C=C3)OC)C(=C(S2)C(=O)NC4=CC=C(C=C4)OC)N)C	491.561	InChI=1S/C26H25N3O5S/c1-5-34-26(31)19-14(2)28-25-21(20(19)15-6-10-17(32-3)11-7-15)22(27)23(35-25)24(30)29-16-8-12-18(33-4)13-9-16/h6-13H,5,27H2,1-4H3,(H,29,30)	GHAXJTROTHGKSD-UHFFFAOYSA-N	C26H25N3O5S				lincs	LSM-28432;	;formula	C26H25N3O5S
chebi:91928				5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[3,4-g]quinoline		FTSUPYGMFAPCFZ-UHFFFAOYSA-N	InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12/h9-10,13H,2-8H2,1H3,(H,14,15)	219.326	C13H21N3	CCCN1CCCC2C1CC3=C(C2)NN=C3		chebi:18000		lincs	LSM-1868;	;formula	C13H21N3
chebi:62192				plastoquinol		C8H10O2(C5H8)n	a plastoquinol	plastoquinols				kegg	C16693;	;formula	C8H10O2(C5H8)n
chebi:29021		chebi:43148	chebi:24568	chebi:24566	chebi:10606		hexane		C6H14	n-Hexane	86.17536	InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3	CH3-[CH2]4-CH3	Hexan	VLKZOEOYAKHREP-UHFFFAOYSA-N	Hexane	hexane	HEXANE	CCCCCC		chebi:18310		wikipedia	Hexane;	;pdbechem	HEX;	;kegg	C11271;	;formula	C6H14;	;lipid_maps_instance	LMFA11000007;	;beilstein	1730733;	;reaxys	1730733;	;cas	110-54-3;	;hmdb	HMDB29600;	;gmelin	1985;	;drugbank	DB02764;	;pmid	7612176	19384711	23620851	19229957	11886809	23567114	23931182	11684179	15325316	23822317	18231777	11292478	23740543	23452516
chebi:111243				N-[3-[(1,3-dioxo-5-isoindolyl)oxy]phenyl]-2-furancarboxamide		348.310	C19H12N2O5	C1=CC(=CC(=C1)OC2=CC3=C(C=C2)C(=O)NC3=O)NC(=O)C4=CC=CO4	InChI=1S/C19H12N2O5/c22-17-14-7-6-13(10-15(14)18(23)21-17)26-12-4-1-3-11(9-12)20-19(24)16-5-2-8-25-16/h1-10H,(H,20,24)(H,21,22,23)	KSHMRKKHUPYEKG-UHFFFAOYSA-N				lincs	LSM-22699;	;formula	C19H12N2O5
chebi:97129				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]urea		C19H31N5O5	ZKSUBHWMVQQNNI-HRCADAONSA-N	409.481	InChI=1S/C19H31N5O5/c1-12-18(13(2)29-22-12)21-19(27)20-15-5-4-14(28-16(15)11-25)10-17(26)24-8-6-23(3)7-9-24/h14-16,25H,4-11H2,1-3H3,(H2,20,21,27)/t14-,15-,16+/m0/s1	CC1=C(C(=NO1)C)NC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)N3CCN(CC3)C				lincs	LSM-8508;	;formula	C19H31N5O5
chebi:112360				2-[[(6-ethyl-4-oxo-3-prop-2-enyl-2-thieno[2,3-d]pyrimidinyl)thio]methyl]-4-oxo-1H-quinazoline-7-carboxylic acid methyl ester		C22H20N4O4S2	HKQJIGWKJAKGMB-UHFFFAOYSA-N	CCC1=CC2=C(S1)N=C(N(C2=O)CC=C)SCC3=NC(=O)C4=C(N3)C=C(C=C4)C(=O)OC	InChI=1S/C22H20N4O4S2/c1-4-8-26-20(28)15-10-13(5-2)32-19(15)25-22(26)31-11-17-23-16-9-12(21(29)30-3)6-7-14(16)18(27)24-17/h4,6-7,9-10H,1,5,8,11H2,2-3H3,(H,23,24,27)	468.552				lincs	LSM-23772;	;formula	C22H20N4O4S2
chebi:26845				tagaturonic acid		C6H10O7		chebi:33899		formula	C6H10O7
chebi:84472				1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol(1-)		PG(16:0/18:1(9Z))	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-glycerol	InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/p-1/b18-17-/t37?,38-/m1/s1	C40H76O10P	PAZGBAOHGQRCBP-DDDNOICHSA-M	747.99980	2,3-dihydroxypropyl (2R)-3-(hexadecanoyloxy)-2-{[(9Z)-octadec-9-enoyl]oxy}propyl phosphate		chebi:60523		pmid	25580854;	;formula	C40H76O10P
chebi:67737				Hippolide F		C25H38O5	InChI=1S/C25H38O5/c1-19(9-5-11-21(3)16-26)7-4-8-20(2)10-6-12-22(17-27)13-14-24-23(18-28)15-25(29)30-24/h7,10-11,13,15,24,26-28H,4-6,8-9,12,14,16-18H2,1-3H3/b19-7+,20-10+,21-11+,22-13-/t24-/m1/s1	(2R)-2-[(2Z,6E,10E,14E)-16-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]-3-(hydroxymethyl)-2H-furan-5-one	C\\C(CO)=C/CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(CO)=C\\C[C@H]1OC(=O)C=C1CO	QYNVMFGBDSWBRM-YLASZLQJSA-N	418.56620		chebi:49193		pmid	21548579;	;formula	C25H38O5
chebi:125076				LSM-36538		InChI=1S/C27H24N2O3/c30-27(21-12-13-24-25(14-21)32-17-31-24)29-15-22-26(23(16-29)28-22)20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h1-14,22-23,26,28H,15-17H2/t22-,23+,26?	NPFKLJWHOPQHQD-XZQOPNAISA-N	C27H24N2O3	C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C=CC6=CC=CC=C6	424.492				lincs	LSM-36538;	;formula	C27H24N2O3
chebi:118275				3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]benzenesulfonamide		C19H27FN2O5S	C1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	KSBPLIKBKJINFF-SZMVWBNQSA-N	InChI=1S/C19H27FN2O5S/c20-14-5-4-6-16(11-14)28(25,26)21-17-8-7-15(27-18(17)13-23)12-19(24)22-9-2-1-3-10-22/h4-6,11,15,17-18,21,23H,1-3,7-10,12-13H2/t15-,17-,18-/m0/s1	414.493				lincs	LSM-29724;	;formula	C19H27FN2O5S
chebi:66629				NK154183A		ZACXIZMUUXGJHL-QTBZMJKBSA-N	(4E,18E)-11,12,13,14,16,17,27a-heptahydroxy-6'-(2-hydroxybutyl)-2,2,11,15,17,28-hexamethyl-2,3,3',3a,4',5',6,6',7,8,9,10,11,12,13,14,15,16,17,22,23,26,27,27a-tetracosahydro-20H-spiro[22,26-methanofuro[2,3-h][1,5]dioxacyclohexacosine-24,2'-pyran]-20-one	CCC(O)CC1CCCC2(CC3OC(=O)\\C=C\\C(C)(O)C(O)C(C)C(O)C(O)C(O)C(C)(O)CCCCC\\C=C\\C4CC(C)(C)OC4(O)CC(O2)C3C)O1	InChI=1S/C41H70O13/c1-8-28(42)21-29-16-14-19-40(52-29)23-30-25(2)31(53-40)24-41(50)27(22-37(4,5)54-41)15-12-10-9-11-13-18-38(6,48)36(47)34(45)33(44)26(3)35(46)39(7,49)20-17-32(43)51-30/h12,15,17,20,25-31,33-36,42,44-50H,8-11,13-14,16,18-19,21-24H2,1-7H3/b15-12+,20-17+	770.98670	C41H70O13		chebi:25105	chebi:59780	chebi:35681	chebi:26878		cas	152986-47-5;	;pmid	9031676;	;formula	C41H70O13;	;reaxys	8181910
chebi:123329				2-[2-[1-cyano-2-(2-furanylmethylamino)-2-oxoethylidene]-3-(4-methylphenyl)-4-oxo-5-thiazolidinylidene]acetic acid methyl ester		423.444	InChI=1S/C21H17N3O5S/c1-13-5-7-14(8-6-13)24-20(27)17(10-18(25)28-2)30-21(24)16(11-22)19(26)23-12-15-4-3-9-29-15/h3-10H,12H2,1-2H3,(H,23,26)	OVWWMYXCLRNJCT-UHFFFAOYSA-N	CC1=CC=C(C=C1)N2C(=O)C(=CC(=O)OC)SC2=C(C#N)C(=O)NCC3=CC=CO3	C21H17N3O5S				lincs	LSM-34772;	;formula	C21H17N3O5S
chebi:47915		chebi:22038	chebi:13241	chebi:8949		S-alkyl-L-cysteine		C3H6NO2SR	S-Alkyl-L-cysteine	S-alkyl-L-cysteines	N[C@@H](CS[*])C(O)=O	S-alkyl-L-cysteine	120.15000		chebi:47913		kegg	C02749;	;formula	C3H6NO2SR
chebi:111683				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	InChI=1S/C30H48N4O5/c1-22-18-34(23(2)21-35)30(37)26-17-25(31-29(36)11-12-33-13-15-38-16-14-33)9-10-27(26)39-28(22)20-32(3)19-24-7-5-4-6-8-24/h9-10,17,22-24,28,35H,4-8,11-16,18-21H2,1-3H3,(H,31,36)/t22-,23-,28+/m1/s1	544.727	ICTRKSOOJQUIHO-MRJKTFCFSA-N	C30H48N4O5				lincs	LSM-23097;	;formula	C30H48N4O5
chebi:30064				dioxidanedicarbonitrile		FJFJIUDBNGPBAV-UHFFFAOYSA-N	dioxidanedicarbonitrile	InChI=1S/C2N2O2/c3-1-5-6-2-4	NCOOCN	84.03368	N#COOC#N	bis[(cyanido--C)oxygen](O--O)	C2N2O2		chebi:18379	chebi:25702		formula	C2N2O2
chebi:122576				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		YAZRVZYRDGQLIX-HOOSLVGPSA-N	InChI=1S/C27H34N4O5/c1-17-14-31(26(33)20-9-11-28-12-10-20)18(2)16-36-23-13-21(29-25(32)19-5-6-19)7-8-22(23)27(34)30(3)15-24(17)35-4/h7-13,17-19,24H,5-6,14-16H2,1-4H3,(H,29,32)/t17-,18+,24+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=NC=C4	C27H34N4O5	494.584		chebi:24995		lincs	LSM-34019;	;formula	C27H34N4O5
chebi:108823				N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	564.717	JWXWRTLQHUTWJR-AFKLWXAFSA-N	InChI=1S/C32H44N4O5/c1-22-19-36(23(2)21-37)31(39)18-25-17-27(33-30(38)16-24-10-6-4-7-11-24)14-15-28(25)41-29(22)20-35(3)32(40)34-26-12-8-5-9-13-26/h4,6-7,10-11,14-15,17,22-23,26,29,37H,5,8-9,12-13,16,18-21H2,1-3H3,(H,33,38)(H,34,40)/t22-,23+,29+/m1/s1	C32H44N4O5		chebi:22160		lincs	LSM-20222;	;formula	C32H44N4O5
chebi:3748				Clivoline		405.442	Clivoline	LIEIOJNANXUNDT-WIOQBUNOSA-N	C21H27NO7	C[C@@H]1\\C=C(C=C)/C(=O)O[C@@H]2CCN(C)C\\C=C(\\COC(=O)[C@@]1(C)OC(C)=O)C2=O	InChI=1S/C21H27NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-,16-7-/t13-,17-,21+/m1/s1		chebi:33308	chebi:17087		cas	33979-15-6;	;kegg	C10282;	;knapsack	C00002082;	;formula	C21H27NO7
chebi:97020				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid ethyl ester		411.497	OBJUKURLMFMQOH-UXLLHSPISA-N	CCOC(=O)N(C)C[C@H]1[C@H](CN(C(=O)CCCN2C=C(CO1)N=N2)[C@H](C)CO)C	InChI=1S/C19H33N5O5/c1-5-28-19(27)22(4)11-17-14(2)9-24(15(3)12-25)18(26)7-6-8-23-10-16(13-29-17)20-21-23/h10,14-15,17,25H,5-9,11-13H2,1-4H3/t14-,15+,17-/m0/s1	C19H33N5O5		chebi:24995		lincs	LSM-8399;	;formula	C19H33N5O5
chebi:70310				zhankuic acid A methyl ester		C30H42O5	COC(=O)C(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3=O	methyl (4alpha,5alpha)-4-methyl-3,7,11-trioxoergosta-8,24(28)-dien-26-oate	NZJIIJSJLBIJDO-RTMVVRFTSA-N	InChI=1S/C30H42O5/c1-16(18(3)28(34)35-7)8-9-17(2)20-10-11-21-26-24(32)14-22-19(4)23(31)12-13-29(22,5)27(26)25(33)15-30(20,21)6/h17-22H,1,8-15H2,2-7H3/t17-,18?,19+,20-,21+,22+,29+,30-/m1/s1	482.65150		chebi:47787	chebi:47789	chebi:47788		reaxys	21087037;	;formula	C30H42O5;	;pmid	21028898
chebi:43092				(2R,4S)-2-[(1R)-1-carboxy-2-hydroxy-2-methylpropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid		[H]OC(=O)[C@]1([H])N([H])[C@]([H])(SC1(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C(=O)O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]	MAATUKZAHQWKEG-LYFYHCNISA-N	277.33830	(2R,4S)-2-[(1R)-1-carboxy-2-hydroxy-2-methylpropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid	C11H19NO5S	(1R)-2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID	InChI=1S/C11H19NO5S/c1-10(2,17)5(8(13)14)7-12-6(9(15)16)11(3,4)18-7/h5-7,12,17H,1-4H3,(H,13,14)(H,15,16)/t5-,6-,7+/m0/s1		chebi:35692	chebi:49302	chebi:48875		pdbechem	HOQ;	;formula	C11H19NO5S
chebi:42697				(2R,3R,4S)-2-(\{[(1S)-2-hydroxy-1-phenylethyl]amino\}methyl)pyrrolidine-3,4-diol		OC[C@@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1	(2R,3R,4S)-2-({[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)PYRROLIDINE-3,4-DIOL	InChI=1S/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/t10-,11-,12+,13-/m1/s1	C13H20N2O3	OGMKEJTXCCFISS-FVCCEPFGSA-N	252.30958	(2R,3R,4S)-2-({[(1S)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidine-3,4-diol				pdbechem	GB2;	;formula	C13H20N2O3
chebi:90682				torin 2		torin2	C24H15F3N4O	C1=C(C2=CC=C3C(=C2)C4=C(C=CC(N4C5=CC(=CC=C5)C(F)(F)F)=O)C=N3)C=NC(=C1)N	GUXXEUUYCAYESJ-UHFFFAOYSA-N	InChI=1S/C24H15F3N4O/c25-24(26,27)17-2-1-3-18(11-17)31-22(32)9-6-16-13-29-20-7-4-14(10-19(20)23(16)31)15-5-8-21(28)30-12-15/h1-13H,(H2,28,30)	432.398	9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2(1H)-one				lincs	LSM-1080;	;pdbechem	17G;	;reaxys	20268159;	;formula	C24H15F3N4O;	;pmid	25296981	24583924	25945839	23436801	24459013	23636326	24667246	26239364	24801387	26722032	26023849
chebi:71363				2-oxo-dADP(3-)		2-oxo-dADP	InChI=1S/C10H15N5O10P2/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/p-3/t4-,5+,6+/m0/s1	C10H12N5O10P2	424.17730	Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1	JYHPIPMSJVTYAP-KVQBGUIXSA-K	2'-deoxy-2-oxo-5'-O-[(phosphonatooxy)phosphinato]-3-hydroadenosine				formula	C10H12N5O10P2
chebi:110960				N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		C30H45N3O6S	InChI=1S/C30H45N3O6S/c1-21-10-13-26(14-11-21)40(36,37)31-25-12-15-28-27(17-25)30(35)33(23(3)20-34)18-22(2)29(19-32(5)6)38-16-8-7-9-24(4)39-28/h10-15,17,22-24,29,31,34H,7-9,16,18-20H2,1-6H3/t22-,23-,24-,29-/m1/s1	PRCUBQSECBZBSK-RWJVBYDYSA-N	575.762	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-22404;	;formula	C30H45N3O6S
chebi:96058				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)[C@H](C)CO	510.586	DZRIWTKXHLXUTO-XLNZFTOWSA-N	C26H34N6O5	InChI=1S/C26H34N6O5/c1-18-14-31(19(2)16-33)25(34)10-7-11-32-21(13-27-29-32)17-36-24(18)15-30(3)26(35)22-12-23(37-28-22)20-8-5-4-6-9-20/h4-6,8-9,12-13,18-19,24,33H,7,10-11,14-17H2,1-3H3/t18-,19+,24+/m0/s1		chebi:24995		lincs	LSM-7437;	;formula	C26H34N6O5
chebi:86517				ceramide phosphoethanolamine (34:1)		PE-Cer(34:1)	C36H73N2O6P	NCCOP(O)(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	660.5206		chebi:73204		pmid	25502724;	;formula	C36H73N2O6P
chebi:60654		chebi:68615		valproate		InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1	NIJJYAXOARWZEE-UHFFFAOYSA-M	C8H15O2	2-propylpentanoate	143.20350	CCCC(CCC)C([O-])=O	dipropylacetate	2-propylvalerate		chebi:58956		lincs	LSM-6363;	;pmid	21454832	21629819	8681902	21161183	20633966	21459656	16012283	21593515	21167688	21472635	21243535	21767635;	;formula	143.20350	C8H15O2
chebi:29002		chebi:18799	chebi:45065	chebi:440		(S)-propane-1,2-diol		(S)-Propylene glycol	(S)-Propane-1,2-diol	(S)-propane-1,2-diol	InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1	76.09442	DNIAPMSPPWPWGF-VKHMYHEASA-N	(2S)-propane-1,2-diol	C[C@H](O)CO	(S)-1,2-Propanediol	C3H8O2		chebi:16997		drugbank	DB04349;	;pdbechem	PGO;	;kegg	C02917;	;formula	C3H8O2
chebi:70783				CDP-4-dehydro-3,6-dideoxy-alpha-D-glucose(2-)		529.28650	DATWFRMXXZBEPM-SNAICPSHSA-L	CDP-3,6-dideoxy-D-glycero-D-glycero-4-hexulose	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O	C15H21N3O14P2	CDP-4-dehydro-3,6-dideoxy-alpha-D-glucose	CDP-4-keto-3,6-dideoxy-D-xylo-4-hexulose	InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,8-,9-,11-,12-,13-,14-/m1/s1	cytidine 5'-[3-(3,6-dideoxy-alpha-D-erythro-hexopyranosyl-4-ulose) diphosphate]		chebi:58283		metacyc	CPD-1078;	;formula	C15H21N3O14P2;	;pmid	8071227
chebi:118655				N-[(2R,3S,6R)-6-[2-[4-(4-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-methylbenzenesulfonamide		InChI=1S/C23H27FN4O4S/c1-16-4-2-3-5-23(16)33(30,31)26-20-11-10-19(32-22(20)15-29)12-13-28-14-21(25-27-28)17-6-8-18(24)9-7-17/h2-9,14,19-20,22,26,29H,10-13,15H2,1H3/t19-,20+,22+/m1/s1	KDMIEVSCRLGCNO-URVUXULASA-N	CC1=CC=CC=C1S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCN3C=C(N=N3)C4=CC=C(C=C4)F	C23H27FN4O4S	474.550				lincs	LSM-30104;	;formula	C23H27FN4O4S
chebi:81232				Schizonepetoside A		330.37340	InChI=1S/C16H26O7/c1-8-3-4-10(11(18)5-8)9(2)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h7-8,10,12-17,19-21H,3-6H2,1-2H3/b9-7+	C16H26O7	CC1CCC(\\C(C)=C\\OC2OC(CO)C(O)C(O)C2O)C(=O)C1	CMULNSPKSRFQAF-VQHVLOKHSA-N				kegg	C17634;	;formula	C16H26O7
chebi:59179				(R)-bambuterol		ANZXOIAKUNOVQU-HNNXBMFYSA-N	InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3/t15-/m0/s1	367.44000	(R)-5-(2-(tert-butylamino)-1-hydroxyethyl)-m-phenylene bis(dimethylcarbamate)	5-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate)	CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@@H](O)CNC(C)(C)C	(R)-terbutaline bisdimethylcarbamate	(R)-terbutaline bis(dimethylcarbamate)	C18H29N3O5		chebi:553827		reaxys	14438331;	;formula	C18H29N3O5;	;pmid	18582854
chebi:132171				5,6-dihydrothymidine		5,6-dihydrothymidine	[C@@H]1(N2C(NC(=O)C(C2)C)=O)O[C@H](CO)[C@H](C1)O	dihydrothymidine	244.245	DHdT	C10H16N2O5	InChI=1S/C10H16N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h5-8,13-14H,2-4H2,1H3,(H,11,15,16)/t5?,6-,7+,8+/m0/s1	FEYHMSUYKIMUAL-UNYLCCJPSA-N		chebi:19255		cas	5627-00-9;	;metacyc	DIHYDROTHYMIDINE;	;pmid	24177294	25671389	1639896	22817898	24844650;	;formula	C10H16N2O5;	;reaxys	672197
chebi:42859				N-[(1R)-1-[(benzylsulfonyl)methyl]-2-\{[(1S)-1-methyl-2-\{[4-(trifluoromethoxy)phenyl]amino\}ethyl]amino\}-2-oxoethyl]morpholine-4-carboxamide		572.59821	LIOLGHUQUQDMDF-AVRDEDQJSA-N	[H]N(c1c([H])c([H])c(OC(F)(F)F)c([H])c1[H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])C([H])([H])S(=O)(=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])[H]	C25H31F3N4O6S	N-[(1R)-1-[(benzylsulfonyl)methyl]-2-{[(1S)-1-methyl-2-{[4-(trifluoromethoxy)phenyl]amino}ethyl]amino}-2-oxoethyl]morpholine-4-carboxamide	N-[(1R)-1-[(BENZYLSULFONYL)METHYL]-2-{[(1S)-1-METHYL-2-{[4-(TRIFLUOROMETHOXY)PHENYL]AMINO}ETHYL]AMINO}-2-OXOETHYL]MORPHOLINE-4-CARBOXAMIDE	InChI=1S/C25H31F3N4O6S/c1-18(15-29-20-7-9-21(10-8-20)38-25(26,27)28)30-23(33)22(31-24(34)32-11-13-37-14-12-32)17-39(35,36)16-19-5-3-2-4-6-19/h2-10,18,22,29H,11-17H2,1H3,(H,30,33)(H,31,34)/t18-,22-/m0/s1				pdbechem	GNQ;	;formula	C25H31F3N4O6S
chebi:31547				eplerenone		414.49140	7alpha-methoxycarbonyl-3-oxo-9,11alpha-epoxy-17alpha-pregn-4-ene-21,17-carbolactone	InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1	eplerenone	Inspra	Epoxymexrenone	COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]22CCC(=O)O2)[C@H]13	Eplerenone	C24H30O6	JUKPWJGBANNWMW-VWBFHTRKSA-N		chebi:37581	chebi:25248	chebi:32955	chebi:47788		cas	107724-20-9;	;drugbank	DB00700;	;kegg	C12512	D01115;	;wikipedia	Eplerenone;	;formula	C24H30O6
chebi:93618				5,6,7-trimethoxy-3-(2-methoxyphenyl)-1-benzopyran-4-one		COC1=CC=CC=C1C2=COC3=CC(=C(C(=C3C2=O)OC)OC)OC	342.343	C19H18O6	InChI=1S/C19H18O6/c1-21-13-8-6-5-7-11(13)12-10-25-14-9-15(22-2)18(23-3)19(24-4)16(14)17(12)20/h5-10H,1-4H3	LMYDKXXEPYRDDD-UHFFFAOYSA-N		chebi:38756		lincs	LSM-4077;	;formula	C19H18O6
chebi:84367				cladoniamide B		BCFVHVKRKHBTGK-YADHBBJMSA-N	(5aR,8aS)-2,10-dichloro-5a,8a-dihydroxy-14-methoxy-7-methyl-8a,13-dihydrobenzo[2,3]pyrrolo[3',4':5,6]indolizino[8,7-b]indole-6,8(5aH,7H)-dione	C22H15Cl2N3O5	InChI=1S/C22H15Cl2N3O5/c1-26-19(28)21(30)15-11-7-9(23)3-5-13(11)25-16(15)17-18(32-2)12-8-10(24)4-6-14(12)27(17)22(21,31)20(26)29/h3-8,25,30-31H,1-2H3/t21-,22+/m1/s1	COc1c2-c3[nH]c4ccc(Cl)cc4c3[C@@]3(O)C(=O)N(C)C(=O)[C@@]3(O)n2c2ccc(Cl)cc12	472.27800		chebi:35356	chebi:83956	chebi:26878		pmid	18646774	21876764;	;formula	C22H15Cl2N3O5;	;reaxys	19021255
chebi:65376				ainsliadimer A		506.58680	(3aS,3a'S,6aR,6a'R,7a'S,9R,9aR,9bS,10a'S,10b'S,10c'S)-7a',10a'-dihydroxy-3,3',6,6'-tetramethylideneicosahydro-2H-spiro[azuleno[4,5-b]furan-9,8'-cyclopenta[2,3]azuleno[4,5-b]furan]-2,2',8(3H,3'H)-trione	QYIHABZOQGFHJO-RLKQMHIPSA-N	(+)-ainsliadimer A	[H][C@@]12CCC(=C)[C@]3([H])C[C@@]4(O)[C@](O)(CC[C@]44C(=O)C[C@@]5([H])C(=C)CC[C@@]6([H])C(=C)C(=O)O[C@]6([H])[C@@]45[H])[C@]3([H])[C@@]1([H])OC(=O)C2=C	InChI=1S/C30H34O7/c1-13-5-7-17-15(3)26(32)36-24(17)22-19(13)11-21(31)28(22)9-10-29(34)23-20(12-30(28,29)35)14(2)6-8-18-16(4)27(33)37-25(18)23/h17-20,22-25,34-35H,1-12H2/t17-,18-,19-,20-,22-,23-,24-,25-,28+,29-,30-/m0/s1	C30H34O7		chebi:37667		pmid	20812751	18484734;	;formula	C30H34O7;	;reaxys	19020292
chebi:101142				2-[(3R,6aS,8R,10aS)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone		C23H34FN3O4	435.533	CN1CCN(CC1)C(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3CC4=CC(=CC=C4)F)O	UZQWVSGPDQQYNK-YUMYIRISSA-N	InChI=1S/C23H34FN3O4/c1-25-7-9-26(10-8-25)23(29)12-20-5-6-21-22(31-20)16-30-15-19(28)14-27(21)13-17-3-2-4-18(24)11-17/h2-4,11,19-22,28H,5-10,12-16H2,1H3/t19-,20-,21+,22-/m1/s1				lincs	LSM-12511;	;formula	C23H34FN3O4
chebi:112508				N-(2-aminophenyl)-4-[[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl-methylamino]methyl]benzamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)N=N2)[C@@H](C)CO	UVZKFWVLTKDOOG-WENCSYSZSA-N	C30H41N7O4	InChI=1S/C30H41N7O4/c1-21-15-37(22(2)19-38)29(39)9-6-14-36-17-25(33-34-36)20-41-28(21)18-35(3)16-23-10-12-24(13-11-23)30(40)32-27-8-5-4-7-26(27)31/h4-5,7-8,10-13,17,21-22,28,38H,6,9,14-16,18-20,31H2,1-3H3,(H,32,40)/t21-,22+,28+/m1/s1	563.692		chebi:22702		lincs	LSM-23918;	;formula	C30H41N7O4
chebi:67430				9-isobutyryloxy-8,10-dehydrothymol		CC(C)C(=O)OCC(=C)c1ccc(C)cc1O	2-(2-Hydroxy-4-methylphenyl)-2-propen-1-yl 2-methylpropanoate	InChI=1S/C14H18O3/c1-9(2)14(16)17-8-11(4)12-6-5-10(3)7-13(12)15/h5-7,9,15H,4,8H2,1-3H3	C14H18O3	234.29090	OJQZUKANZQGITH-UHFFFAOYSA-N				pmid	21391659;	;formula	C14H18O3
chebi:39583				N-(1H-benzimidazol-2-yl)-3-[(3-\{3-[(1H-benzimidazol-2-ylamino)carbonyl]benzyl\}-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl)methyl]benzamide		824.92458	3,3'-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepane-1,3-diyl]dimethanediyl}bis(N-1H-benzimidazol-2-ylbenzamide)	C49H44N8O5	[4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-1H-BENZIMIDAZOL-2-YLBENZAMIDE]		chebi:22702		pdbechem	146;	;formula	C49H44N8O5
chebi:18824				(alpha-D-glucosyl)2-(alpha-D-mannosyl)9-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol		(alpha-D-glucosyl)2-(alpha-D-mannosyl)9beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol		chebi:18341		kegg	C05871
chebi:123587				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]propanamide		362.421	C19H26N2O5	CCC(=O)N[C@@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NCC2=CC=C(C=C2)OC	InChI=1S/C19H26N2O5/c1-3-18(23)21-16-9-8-15(26-17(16)12-22)10-19(24)20-11-13-4-6-14(25-2)7-5-13/h4-9,15-17,22H,3,10-12H2,1-2H3,(H,20,24)(H,21,23)/t15-,16+,17+/m0/s1	XXVQYUMJVNBNLA-GVDBMIGSSA-N		chebi:51683		lincs	LSM-35029;	;formula	C19H26N2O5
chebi:129687				(8R,9R,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		DPVYQVLSTSPGBR-UPRLRBBYSA-N	C1CCN2[C@@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5	InChI=1S/C29H29FN4O2/c30-24-6-3-7-25(17-24)32-29(36)33-15-1-2-16-34-26(19-33)28(27(34)20-35)23-12-10-21(11-13-23)8-9-22-5-4-14-31-18-22/h3-7,10-14,17-18,26-28,35H,1-2,15-16,19-20H2,(H,32,36)/t26-,27+,28+/m0/s1	484.566	C29H29FN4O2				lincs	LSM-41238;	;formula	C29H29FN4O2
chebi:123365				7-methyl-3-(4-morpholinyl)-1-(prop-2-enylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile		FBBFGAKNXBWOEG-UHFFFAOYSA-N	InChI=1S/C17H23N5O/c1-3-5-19-16-15-12-21(2)6-4-13(15)14(11-18)17(20-16)22-7-9-23-10-8-22/h3H,1,4-10,12H2,2H3,(H,19,20)	C17H23N5O	CN1CCC2=C(C(=NC(=C2C1)NCC=C)N3CCOCC3)C#N	313.398				lincs	LSM-34807;	;formula	C17H23N5O
chebi:121839				4-[[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]-[1-(2-phenylethyl)-5-tetrazolyl]methyl]phenol		VYVKXMZQZSGWEY-UHFFFAOYSA-N	C27H27N7OS	497.617	C1CN(CCN1C2=NC3=CC=CC=C3S2)C(C4=CC=C(C=C4)O)C5=NN=NN5CCC6=CC=CC=C6	InChI=1S/C27H27N7OS/c35-22-12-10-21(11-13-22)25(26-29-30-31-34(26)15-14-20-6-2-1-3-7-20)32-16-18-33(19-17-32)27-28-23-8-4-5-9-24(23)36-27/h1-13,25,35H,14-19H2				lincs	LSM-33282;	;formula	C27H27N7OS
chebi:102429				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C25H33N3O4/c1-17-14-26-18(2)16-32-22-11-10-20(27-24(29)12-19-8-6-5-7-9-19)13-21(22)25(30)28(3)15-23(17)31-4/h5-11,13,17-18,23,26H,12,14-16H2,1-4H3,(H,27,29)/t17-,18+,23+/m1/s1	439.548	C25H33N3O4	RIFMDYVXBSMSIP-STSQHVNTSA-N		chebi:24995		lincs	LSM-13780;	;formula	C25H33N3O4
chebi:82727				5'-GAAACAC-3' RNA fragment		G-A-A-A-C-A-C	InChI=1S/C68H85N31O43P6/c69-28-1-3-93(67(110)89-28)59-36(102)35(101)22(131-59)6-124-143(112,113)139-45-25(134-61(39(45)105)95-16-84-30-49(71)76-12-80-53(30)95)9-127-145(116,117)138-44-23(132-60(38(44)104)94-4-2-29(70)90-68(94)111)7-126-146(118,119)140-47-26(135-63(41(47)107)97-18-86-32-51(73)78-14-82-55(32)97)10-129-148(122,123)142-48-27(136-64(42(48)108)98-19-87-33-52(74)79-15-83-56(33)98)11-128-147(120,121)141-46-24(133-62(40(46)106)96-17-85-31-50(72)77-13-81-54(31)96)8-125-144(114,115)137-43-21(5-100)130-65(37(43)103)99-20-88-34-57(99)91-66(75)92-58(34)109/h1-4,12-27,35-48,59-65,100-108H,5-11H2,(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H2,69,89,110)(H2,70,90,111)(H2,71,76,80)(H2,72,77,81)(H2,73,78,82)(H2,74,79,83)(H3,75,91,92,109)/t21-,22-,23-,24-,25-,26-,27-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,59-,60-,61-,62-,63-,64-,65-/m1/s1	GpApApApCpApC	2210.42700	Nc1ccn([C@@H]2O[C@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](CO)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)O[C@H]([C@@H]7O)n7cnc8c(N)ncnc78)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4ccc(N)nc4=O)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]2O)c(=O)n1	KSBLDVQNLPQVKL-IBQVNEHHSA-N	C68H85N31O43P6				pmid	24952597;	;formula	C68H85N31O43P6
chebi:72318				alpha-Neup5Ac-(2->6)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	alpha-Neu5Ac-(2->6)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc	NBHYMOCQNBSIKE-OOKHPHJMSA-N	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	918.84740	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	InChI=1S/C35H58N4O24/c1-10(43)36-19-14(47)5-35(34(55)56,63-30(19)23(49)15(48)6-40)57-9-18-24(50)25(51)21(38-12(3)45)32(60-18)62-29-17(8-42)59-33(22(27(29)53)39-13(4)46)61-28-16(7-41)58-31(54)20(26(28)52)37-11(2)44/h14-33,40-42,47-54H,5-9H2,1-4H3,(H,36,43)(H,37,44)(H,38,45)(H,39,46)(H,55,56)/t14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31?,32-,33-,35+/m0/s1	C35H58N4O24	Neu5Acalpha2-6GlcNAcbeta1-4GlcNAcbeta1-4GlcNAc				pmid	19443021;	;formula	C35H58N4O24
chebi:97730				LSM-9109		484.547	C28H28N4O4	InChI=1S/C28H28N4O4/c1-30(2)28(36)25-22(17-33)21-16-31-23(24(21)32(25)27(35)20-9-6-14-29-15-20)13-12-19(26(31)34)11-10-18-7-4-3-5-8-18/h3-15,21-22,24-25,33H,16-17H2,1-2H3/t21-,22-,24+,25-/m0/s1	CN(C)C(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C=CC4=CC=CC=C4)[C@@H]2N1C(=O)C5=CN=CC=C5)CO	JLXJOKBWOBKOCH-HFOXQMJASA-N		chebi:22475		lincs	LSM-9109;	;formula	C28H28N4O4
chebi:89927				PC(P-18:1(11Z)/20:2(11Z,14Z))		(2-{[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(18:1/20:2)	GPCho(18:1n7/20:2n6)	1-(1-Enyl-vaccenoyl)-2-eicosadienoyl-sn-glycero-3-phosphocholine	GPCho(18:1w7/20:2w6)	PC(18:1n7/20:2n6)	Phosphatidylcholine(18:1w7/20:2w6)	Phosphatidylcholine(38:3)	PC(18:1w7/20:2w6)	GPCho(18:1/20:2)	PC aa C38:3	Lecithin	796.153	C46H86NO7P	C([C@@](CO/C=C\\CCCCCCCC/C=C\\CCCCCC)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	HIXAZEWYTJZKID-PYOQPOKHSA-N	InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,38,41,45H,6-13,15,18,21,23-37,39-40,42-44H2,1-5H3/b16-14-,19-17-,22-20-,41-38-/t45-/m1/s1	GPCho(38:3)	PC(18:1/20:2)	Phosphatidylcholine(18:1n7/20:2n6)	PC(38:3)		chebi:36313		hmdb	HMDB11283;	;pmid	24023812;	;formula	C46H86NO7P
chebi:82102				Amidithion		InChI=1S/C7H16NO4PS2/c1-10-5-4-8-7(9)6-15-13(14,11-2)12-3/h4-6H2,1-3H3,(H,8,9)	273.31000	COCCNC(=O)CSP(=S)(OC)OC	C7H16NO4PS2	GDTZUQIYUMGJRT-UHFFFAOYSA-N				cas	919-76-6;	;kegg	C18963;	;formula	C7H16NO4PS2
chebi:65317				2'-deoxynucleoside 5'-monophosphate(2-)		a 2'-deoxyribonucleoside 5'-phosphate	C5H8O6PR				formula	C5H8O6PR
chebi:30030				auride(1-)		PLBIBGCHGHXZDD-UHFFFAOYSA-N	196.96655	Au(-)	[Au-]	auride(1-)	Au	InChI=1S/Au/q-1	auride				formula	Au
chebi:72744				1-hexadecyl-2-hexadecanoyl-sn-glycero-3-phosphocholine		WOTHHEHCEYHCFE-LDLOPFEMSA-N	1-hexadecyl-2-palmitoyl-sn-glycero-3-phosphocholine	InChI=1S/C40H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3/t39-/m1/s1	1-O-hexadecyl-2-O-palmitoyl-sn-glycero-3-phosphocholine	[H][C@@](COCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	C40H82NO7P	(2R)-3-(hexadecyloxy)-2-(hexadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	720.05530	1-O-hexadecyl-2-O-hexadecanoyl-sn-glycero-3-phosphocholine	1-O-hexadecyl-2-hexadecanoyl-sn-glycero-3-phosphocholine	PC(O-16:0/16:0)		chebi:36702		cas	88587-94-4;	;reaxys	7419980;	;formula	C40H82NO7P;	;lipid_maps_instance	LMGP01020029
chebi:70125				Stemofuran E		284.30650	2-(3-Hydroxy-5-methoxy-2,4-dimethylphenyl)-1-benzofuran-4-ol	LWQZXNMQJHPTQF-UHFFFAOYSA-N	InChI=1S/C17H16O4/c1-9-11(7-15(20-3)10(2)17(9)19)16-8-12-13(18)5-4-6-14(12)21-16/h4-8,18-19H,1-3H3	C17H16O4	COc1cc(c(C)c(O)c1C)-c1cc2c(O)cccc2o1				chemspider	556656;	;pmid	21126060;	;formula	C17H16O4
chebi:66456				scytalidamide A		cyclo(2-methyl-D-alanyl-L-phenylalanyl-N-methyl-L-phenylalanyl-L-phenylalanyl-L-leucyl-L-prolyl-N-methyl-L-leucyl)	C50H67N7O7	(3S,9S,12S,15S,18S,23aS)-9,12,15-tribenzyl-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)hexadecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosine-1,4,7,10,13,16,19-heptone	SQMTYAXLBXITMO-UJKKYYSESA-N	[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)N(C)C2=O	878.10970	InChI=1S/C50H67N7O7/c1-32(2)27-38-47(62)57-26-18-25-40(57)48(63)56(8)41(28-33(3)4)45(60)54-50(5,6)49(64)53-39(30-35-21-14-10-15-22-35)46(61)55(7)42(31-36-23-16-11-17-24-36)44(59)51-37(43(58)52-38)29-34-19-12-9-13-20-34/h9-17,19-24,32-33,37-42H,18,25-31H2,1-8H3,(H,51,59)(H,52,58)(H,53,64)(H,54,60)/t37-,38-,39-,40-,41-,42-/m0/s1		chebi:24613		pmid	14604342	14604343;	;formula	C50H67N7O7;	;reaxys	9685899
chebi:72944				3''-deamino-3''-hydroxykanamycin B(4+)		(1S,2S,3R,4S,6R)-4,6-diazaniumyl-3-[(2,6-diazaniumyl-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl alpha-D-glucopyranoside	488.53040	[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O	MOWMHIINUAQFMU-DNBVWFFRSA-R	C18H40N4O11	3''-deamino-3''-hydroxykanamycin B	InChI=1S/C18H36N4O11/c19-2-6-9(24)11(26)8(22)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)12(27)10(25)7(3-23)31-18/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1				pmid	22374809;	;formula	C18H40N4O11
chebi:108183				N-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enoxy-6-indazolecarboxamide		C20H21N3O3	351.400	InChI=1S/C20H21N3O3/c1-4-11-26-20-16-10-9-14(12-17(16)22-23(20)2)19(24)21-13-15-7-5-6-8-18(15)25-3/h4-10,12H,1,11,13H2,2-3H3,(H,21,24)	SMLYCPBSJLOVPD-UHFFFAOYSA-N	CN1C(=C2C=CC(=CC2=N1)C(=O)NCC3=CC=CC=C3OC)OCC=C				lincs	LSM-19560;	;formula	C20H21N3O3
chebi:125846				(6R,7S,8S)-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		CLEQMQKIMXWXCD-ARNLJNQMSA-N	CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F	InChI=1S/C25H27FN2O4S/c1-17(2)5-3-6-18-9-11-19(12-10-18)25-22-14-27(15-24(30)28(22)23(25)16-29)33(31,32)21-8-4-7-20(26)13-21/h4,7-13,17,22-23,25,29H,5,14-16H2,1-2H3/t22-,23+,25-/m0/s1	C25H27FN2O4S	470.558				lincs	LSM-37413;	;formula	C25H27FN2O4S
chebi:128301				N-[[(4R,5S)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide		InChI=1S/C28H35FN2O5S/c1-19-16-31(20(2)18-32)37(34,35)27-14-11-23(21-7-5-4-6-8-21)15-25(27)36-26(19)17-30(3)28(33)22-9-12-24(29)13-10-22/h7,9-15,19-20,26,32H,4-6,8,16-18H2,1-3H3/t19-,20-,26-/m1/s1	C28H35FN2O5S	530.653	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@H](C)CO	GJXITPCKIIOKJV-XMERXJNXSA-N				lincs	LSM-39856;	;formula	C28H35FN2O5S
chebi:81483				Ayapin		O=c1ccc2cc3OCOc3cc2o1	InChI=1S/C10H6O4/c11-10-2-1-6-3-8-9(13-5-12-8)4-7(6)14-10/h1-4H,5H2	MLQTZXHZYMNZJE-UHFFFAOYSA-N	C10H6O4	190.15220				kegg	C18078;	;formula	C10H6O4
chebi:99401				2-[(3R,6aR,8S,10aR)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-chlorophenyl)methyl]acetamide		C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=C(C=CC(=C3)F)F)O)O[C@@H]1CC(=O)NCC4=CC=C(C=C4)Cl	InChI=1S/C25H29ClF2N2O4/c26-18-3-1-16(2-4-18)11-29-25(32)10-21-6-8-23-24(34-21)15-33-14-20(31)13-30(23)12-17-9-19(27)5-7-22(17)28/h1-5,7,9,20-21,23-24,31H,6,8,10-15H2,(H,29,32)/t20-,21+,23-,24+/m1/s1	C25H29ClF2N2O4	494.959	VYCGBAYEGCCJIH-JSRBNTPPSA-N				lincs	LSM-10780;	;formula	C25H29ClF2N2O4
chebi:86974				diacylglycerol 34:0		C37H72O5	596.9646	DG(34:0)	[*]OCC(CO[*])O[*]	diacylglycerol (34:0)		chebi:18035		pmid	23740967;	;formula	C37H72O5
chebi:28844		chebi:1143	chebi:20059		2-Hydroxy-vitamin K		468.712	InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-28-29(32)26-18-7-8-19-27(26)30(33)31(28,6)34/h7-8,18-20,22-24,28,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,28?,31?/m1/s1	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC1C(=O)c2ccccc2C(=O)C1(C)O	2-Hydroxy-vitamin K	2-Hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone	3-hydroxy-vitamin K	2-hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone	C31H48O3	IGFQNNFYQDCUDR-HXAIZWIWSA-N		chebi:26127		kegg	C02793;	;formula	C31H48O3
chebi:36386		chebi:49918	chebi:4502	chebi:23695		dichloroacetic acid		dichloroacetic acid	C2H2Cl2O2	128.94148	Dichloressigsaeure	2,2-dichloroacetic acid	JXTHNDFMNIQAHM-UHFFFAOYSA-N	InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)	Dichloroacetate	DICHLORO-ACETIC ACID	bichloracetic acid	dichloracetic acid	OC(=O)C(Cl)Cl		chebi:25384		wikipedia	Dichloroacetic_acid;	;lincs	LSM-5314;	;kegg	C11149;	;formula	C2H2Cl2O2	128.94148;	;beilstein	1098596;	;reaxys	1098596;	;pdbechem	TF4;	;metacyc	CPD-9674;	;cas	79-43-6;	;gmelin	2477;	;drugbank	DB08809;	;pmid	24112699
chebi:122176				2,2,2-trifluoro-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide		271.196	InChI=1S/C11H8F3N3O2/c12-11(13,14)10(19)15-8-6-9(18)17(16-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16,19)	C1C(=NN(C1=O)C2=CC=CC=C2)NC(=O)C(F)(F)F	C11H8F3N3O2	DYYFSIIUWVSNMG-UHFFFAOYSA-N				lincs	LSM-33619;	;formula	C11H8F3N3O2
chebi:78757				cystamine		beta,beta'-Diaminodiethyl disulfide	C4H12N2S2	2-Aminoethyl disulfide	InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2	Cystinamin	2,2'-disulfanediyldiethanamine	NCCSSCCN	Bis(beta-aminoethyl)disulfide	Decarboxycystine	Cysteinamine disulfide	152.28100	APQPRKLAWCIJEK-UHFFFAOYSA-N	Mercamine disulfide	beta-Mercaptoethylamine disulfide	2,2'-Dithiobis(ethylamine)	Becaptan disulfure		chebi:35489		wikipedia	Cystamine;	;formula	C4H12N2S2;	;cas	51-85-4;	;metacyc	CYSTAMINE;	;reaxys	1736027;	;pmid	24753704	23399703	23905628
chebi:73462				Cys-Ser		InChI=1S/C6H12N2O4S/c7-3(2-13)5(10)8-4(1-9)6(11)12/h3-4,9,13H,1-2,7H2,(H,8,10)(H,11,12)/t3-,4-/m0/s1	N[C@@H](CS)C(=O)N[C@@H](CO)C(O)=O	L-Cys-L-Ser	L-cysteinyl-L-serine	YXQDRIRSAHTJKM-IMJSIDKUSA-N	C-S	208.23500	C6H12N2O4S	CS		chebi:46761	chebi:17561		hmdb	HMDB28784;	;reaxys	14655380;	;formula	C6H12N2O4S
chebi:81652				4,6-Dichloro-3-methyl-cis-1,2-dihydroxycyclohexa-3,5-diene		InChI=1S/C7H8Cl2O2/c1-3-4(8)2-5(9)7(11)6(3)10/h2,6-7,10-11H,1H3/t6-,7+/m1/s1	CC1=C(Cl)C=C(Cl)[C@H](O)[C@@H]1O	C7H8Cl2O2	195.04300	VDFGOHREQMFVSY-RQJHMYQMSA-N				kegg	C18301;	;formula	C7H8Cl2O2
chebi:66710				methyl 4-amino-2-(2,3-dihydroxy-3-methylbutyl)benzoate		InChI=1S/C13H19NO4/c1-13(2,17)11(15)7-8-6-9(14)4-5-10(8)12(16)18-3/h4-6,11,15,17H,7,14H2,1-3H3	methyl 4-amino-2-(2,3-dihydroxy-3-methylbutyl)benzoate	COC(=O)c1ccc(N)cc1CC(O)C(C)(C)O	C13H19NO4	253.29430	GFEYQRHXVKZFIV-UHFFFAOYSA-N		chebi:35681	chebi:36054	chebi:26878		reaxys	11246371;	;formula	C13H19NO4;	;pmid	17978529
chebi:67350				(2E,6E)-8-\{[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoyl]oxy\}-2,6-dimethylocta-2,6-dienoic acid		350.44920	C\\C(CC\\C=C(/C)C(=O)OC\\C=C(/C)CC\\C=C(/C)C(O)=O)=C/CO	InChI=1S/C20H30O5/c1-15(11-13-21)7-6-10-18(4)20(24)25-14-12-16(2)8-5-9-17(3)19(22)23/h9-12,21H,5-8,13-14H2,1-4H3,(H,22,23)/b15-11+,16-12+,17-9+,18-10+	QOEZNNVCUUKXPK-KXXJHGMOSA-N	C20H30O5				pmid	21506603;	;formula	C20H30O5
chebi:73253				gibberellin A3 methyl ester		C20H24O6	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(=O)OC)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O	360.40100	O-methyl gibberellin A3	methyl 2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylate	methyl (1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylate	InChI=1S/C20H24O6/c1-10-8-18-9-19(10,24)6-4-11(18)20-7-5-12(21)17(2,16(23)26-20)14(20)13(18)15(22)25-3/h5,7,11-14,21,24H,1,4,6,8-9H2,2-3H3/t11-,12+,13-,14-,17-,18+,19+,20-/m1/s1	DCYKYFYDBJFJHO-QDEMZEMRSA-N	GA3 methyl ester		chebi:35681	chebi:25248	chebi:73268	chebi:25000	chebi:26878		reaxys	1300143;	;formula	C20H24O6;	;pmid	17220201
chebi:118730				2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]-2-oxanyl]-N-(pyridin-4-ylmethyl)acetamide		C21H27N3O6S	449.522	XDZGUUVZSOVFIF-YZGWKJHDSA-N	InChI=1S/C21H27N3O6S/c1-29-16-3-2-4-18(11-16)31(27,28)24-19-6-5-17(30-20(19)14-25)12-21(26)23-13-15-7-9-22-10-8-15/h2-4,7-11,17,19-20,24-25H,5-6,12-14H2,1H3,(H,23,26)/t17-,19+,20-/m1/s1	COC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC=NC=C3				lincs	LSM-30179;	;formula	C21H27N3O6S
chebi:107971				2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3,4-dimethylphenyl)sulfonyl-1-piperazinyl]methanone		InChI=1S/C21H24N2O5S/c1-15-7-8-17(13-16(15)2)29(25,26)23-11-9-22(10-12-23)21(24)20-14-27-18-5-3-4-6-19(18)28-20/h3-8,13,20H,9-12,14H2,1-2H3	WPCWVOQEDYIZGS-UHFFFAOYSA-N	C21H24N2O5S	CC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)C3COC4=CC=CC=C4O3)C	416.493		chebi:35358		lincs	LSM-19348;	;formula	C21H24N2O5S
chebi:126815				[(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1'-ethylsulfonyl-7-methoxy-9-methyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		PXYBFBFRDGPFAL-NRFANRHFSA-N	513.608	C26H31N3O6S	CCS(=O)(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CC6=C(C=C5)OCO6	InChI=1S/C26H31N3O6S/c1-4-36(31,32)29-14-26(15-29)13-28(11-17-5-8-22-23(9-17)35-16-34-22)21(12-30)25-24(26)19-7-6-18(33-3)10-20(19)27(25)2/h5-10,21,30H,4,11-16H2,1-3H3/t21-/m0/s1				lincs	LSM-38378;	;formula	C26H31N3O6S
chebi:84038				dihydroresveratrol-3-O-sulfate		InChI=1S/C14H14O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)20-21(17,18)19/h3-9,15-16H,1-2H2,(H,17,18,19)	C14H14O6S	KAVKAZLSONPCRU-UHFFFAOYSA-N	310.32200	Oc1ccc(CCc2cc(O)cc(OS(O)(=O)=O)c2)cc1	3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl hydrogen sulfate		chebi:84045		pmid	20509689;	;formula	C14H14O6S
chebi:95596				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-phenoxybenzenesulfonamide		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)[C@H](C)CO	QEXGJGRYUGYWJV-XXAUWVGASA-N	C28H37N5O6S	571.690	InChI=1S/C28H37N5O6S/c1-21-17-32(22(2)19-34)28(35)10-7-15-33-23(16-29-30-33)20-38-27(21)18-31(3)40(36,37)26-13-11-25(12-14-26)39-24-8-5-4-6-9-24/h4-6,8-9,11-14,16,21-22,27,34H,7,10,15,17-20H2,1-3H3/t21-,22+,27-/m0/s1		chebi:35618		lincs	LSM-6975;	;formula	C28H37N5O6S
chebi:128720				(6R,7S,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		BAFUBLVGEUEBCN-JZXOWHBKSA-N	C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CNCC(=O)N4[C@@H]3CO	C18H22N2O2	298.380	InChI=1S/C18H22N2O2/c21-11-16-18(15-9-19-10-17(22)20(15)16)14-7-5-13(6-8-14)12-3-1-2-4-12/h3,5-8,15-16,18-19,21H,1-2,4,9-11H2/t15-,16+,18-/m0/s1				lincs	LSM-40274;	;formula	C18H22N2O2
chebi:122252				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridinecarboxamide		InChI=1S/C19H25N3O4/c23-13-17-15(21-19(25)16-6-2-3-9-20-16)8-7-14(26-17)12-18(24)22-10-4-1-5-11-22/h2-3,6-9,14-15,17,23H,1,4-5,10-13H2,(H,21,25)/t14-,15+,17-/m0/s1	C19H25N3O4	C1CCN(CC1)C(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CC=CC=N3	CJRAIIYLTSRGNA-UXLLHSPISA-N	359.420		chebi:25529		lincs	LSM-33695;	;formula	C19H25N3O4
chebi:68777				chaetoglobosin V		(3S,3aR,6S,6aR,7E,10S,10aS,13aS,15aR)-6,12-dihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,11-tetramethyl-2,3,3a,6,6a,9,10,10a,13a,14-decahydro-1H-cyclopenta[7,8]cyclodeca[1,2-d]isoindole-1,13,15-trione	PRTGSLLKDHOTJT-HMPNXLKUSA-N	C32H36N2O5	C[C@H]1C\\C=C\\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)C[C@H]2[C@H]1C(C)=C(O)C2=O	InChI=1S/C32H36N2O5/c1-15-8-7-10-22-28(36)17(3)16(2)27-24(12-19-14-33-23-11-6-5-9-20(19)23)34-31(39)32(22,27)25(35)13-21-26(15)18(4)29(37)30(21)38/h5-7,9-11,14-15,21-22,24,26-28,33,36-37H,8,12-13H2,1-4H3,(H,34,39)/b10-7+/t15-,21-,22-,24-,26+,27-,28+,32+/m0/s1	528.63860				pmid	22593034;	;formula	C32H36N2O5;	;reaxys	21630862
chebi:59634				N-acetyl-S-(N-ethylsuccinimido)-L-cysteine		(2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropionic acid	N-acetyl-S-(N-ethyl-2,5-dioxopyrrolidin-3-yl)-L-cysteine	InChI=1S/C11H16N2O5S/c1-3-13-9(15)4-8(10(13)16)19-5-7(11(17)18)12-6(2)14/h7-8H,3-5H2,1-2H3,(H,12,14)(H,17,18)/t7-,8?/m0/s1	N-acetyl-S-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-L-cysteine	(2R)-2-acetamido-3-(N-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid	288.32000	(2R)-2-acetamido-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid	CCN1C(=O)CC(SC[C@H](NC(C)=O)C(O)=O)C1=O	(2R)-2-acetamido-3-(N-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropionic acid	(2R)-2-acetamido-3-(N-ethylsuccinimido)sulfanylpropanoic acid	C11H16N2O5S	(2R)-2-acetamido-3-(N-ethylsuccinimido)sulfanylpropionic acid	BJQYLFDVNJHIBW-JAMMHHFISA-N		chebi:16385	chebi:47911		beilstein	6584253;	;pmid	18772286;	;formula	C11H16N2O5S
chebi:120558				N-[2-methoxy-4-[(2-methyl-1-oxopropyl)amino]phenyl]-2-furancarboxamide		C16H18N2O4	XQYLAZBXHBOISL-UHFFFAOYSA-N	InChI=1S/C16H18N2O4/c1-10(2)15(19)17-11-6-7-12(14(9-11)21-3)18-16(20)13-5-4-8-22-13/h4-10H,1-3H3,(H,17,19)(H,18,20)	302.326	CC(C)C(=O)NC1=CC(=C(C=C1)NC(=O)C2=CC=CO2)OC				lincs	LSM-32001;	;formula	C16H18N2O4
chebi:50758				N-hydroxydihomomethionine		UCJWADAPVIQJLU-UHFFFAOYSA-N	InChI=1S/C7H15NO3S/c1-12-5-3-2-4-6(8-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10)	193.26494	CSCCCCC(NO)C(O)=O	C7H15NO3S	N-hydroxy-6-(methylsulfanyl)norleucine	2-(hydroxyamino)-6-(methylsulfanyl)hexanoic acid		chebi:50760		formula	C7H15NO3S
chebi:115307				1-(2-fluorophenyl)-3-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		YXLXBGWRVYMONT-WJONJSRFSA-N	C24H31FN4O4	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C	458.527	InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-11-17(27-24(31)28-20-8-6-5-7-19(20)25)9-10-18(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22+/m0/s1		chebi:24995		lincs	LSM-26764;	;formula	C24H31FN4O4
chebi:100961				N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide		CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@@H]([C@@H](C)CN(CC2=CC=CC=C2Cl)[C@@H](C)CO)OC	483.066	InChI=1S/C24H35ClN2O4S/c1-18-10-12-22(13-11-18)32(29,30)26(4)16-24(31-5)19(2)14-27(20(3)17-28)15-21-8-6-7-9-23(21)25/h6-13,19-20,24,28H,14-17H2,1-5H3/t19-,20-,24-/m0/s1	OWPXWWCVMFAFIQ-SKPFHBQLSA-N	C24H35ClN2O4S		chebi:35358		lincs	LSM-12334;	;formula	C24H35ClN2O4S
chebi:68361				trichagmalin C		COC(=O)C[C@H]1[C@@]2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](O)C4=C1[C@H](OC(=O)C(C)C)[C@@]3(O)[C@H]2OC(=O)C(\\C)=C\\C)c1ccoc1	(1R,4R,5S,6S,6aR,8R,9S,9aS,9bS,11aR,12S)-1-(furan-3-yl)-4,6,6a-trihydroxy-9-(2-methoxy-2-oxoethyl)-8,9a,11a-trimethyl-5-[(2-methylpropanoyl)oxy]-3-oxo-1,3,4,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-6,8-methanoindeno[5,4-f]isochromen-12-yl (2E)-2-methylbut-2-enoate	XMZGJPBRNKWASO-SQHCDZGASA-N	670.74320	InChI=1S/C36H46O12/c1-9-18(4)29(40)48-31-33(6)16-35(42)34(7,21(33)14-22(37)44-8)20-10-12-32(5)24(23(20)27(36(31,35)43)47-28(39)17(2)3)25(38)30(41)46-26(32)19-11-13-45-15-19/h9,11,13,15,17,20-21,25-27,31,38,42-43H,10,12,14,16H2,1-8H3/b18-9+/t20-,21-,25+,26-,27-,31-,32+,33+,34+,35+,36+/m0/s1	C36H46O12		chebi:51702	chebi:25248	chebi:18946		reaxys	21299041;	;formula	C36H46O12;	;pmid	21268637
chebi:72772				beta-leucine		GLUJNGJDHCTUJY-UHFFFAOYSA-N	131.17290	InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)	CC(C)C(N)CC(O)=O	3-amino-4-methylpentanoic acid	C6H13NO2		chebi:33706		cas	5699-54-7;	;pmid	23078175;	;formula	C6H13NO2;	;reaxys	1721067
chebi:75948				c[G(2',5')pA(2',5')p]		InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-12-10(31)6(40-18)1-38-45(36,37)43-13-11(32)7(2-39-44(34,35)42-12)41-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1	674.41130	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@H](O)[C@@H](COP(O)(=O)O[C@@H]1[C@@H]2O)O[C@H]3n1cnc2c(N)ncnc12	2',5'-cyclic GMP-AMP	BQZWXNITEWDGCM-INFSMZHSSA-N	2-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(6-amino-9H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-dioxido-2,4,7,10,12,15-hexaoxa-3,11-diphosphatricyclo[12.2.1.1(6,9)]octadec-8-yl]-1,9-dihydro-6H-purin-6-one	C20H24N10O13P2				pmid	23910378;	;formula	C20H24N10O13P2
chebi:131072				(2S,3S)-8-(1-cyclohexenyl)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4CCCC4)[C@@H](C)CO	C27H41N3O3	KFKPEQDLMUYLFP-ZYLNGJIFSA-N	455.634	InChI=1S/C27H41N3O3/c1-19-15-30(20(2)18-31)27(32)24-13-23(22-11-5-4-6-12-22)14-28-26(24)33-25(19)17-29(3)16-21-9-7-8-10-21/h11,13-14,19-21,25,31H,4-10,12,15-18H2,1-3H3/t19-,20-,25+/m0/s1		chebi:35618		lincs	LSM-42620;	;formula	C27H41N3O3
chebi:51707				diboron		boron	InChI=1S/B2/c1-2	diboryne	ZOCHARZZJNPSEU-UHFFFAOYSA-N	B#B	21.62200	B2		chebi:51708		cas	14452-61-0;	;gmelin	276;	;formula	B2
chebi:9746				tripteroside		Norathyriol-6-O-beta-D-glucoside	422.33960	OC[C@H]1O[C@@H](Oc2cc3oc4cc(O)cc(O)c4c(=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O	2,6,8-trihydroxy-9-oxo-9H-xanthen-3-yl beta-D-glucopyranoside	C19H18O11	DSJIWZUDANJKCU-LQDZTQBFSA-N	InChI=1S/C19H18O11/c20-5-13-16(25)17(26)18(27)19(30-13)29-11-4-10-7(3-8(11)22)15(24)14-9(23)1-6(21)2-12(14)28-10/h1-4,13,16-23,25-27H,5H2/t13-,16-,17+,18-,19-/m1/s1		chebi:83231	chebi:22798		cas	82855-00-3;	;kegg	C10095;	;knapsack	C00002977;	;formula	C19H18O11;	;reaxys	6544073
chebi:108223				6-(4-heptoxyphenyl)-3-pyridinecarbonitrile		C19H22N2O	PDEYNIQMZJWFNN-UHFFFAOYSA-N	CCCCCCCOC1=CC=C(C=C1)C2=NC=C(C=C2)C#N	InChI=1S/C19H22N2O/c1-2-3-4-5-6-13-22-18-10-8-17(9-11-18)19-12-7-16(14-20)15-21-19/h7-12,15H,2-6,13H2,1H3	294.391				lincs	LSM-19600;	;formula	C19H22N2O
chebi:105695				5-(4-chlorophenyl)-2-(4-methoxyphenyl)sulfonyl-3-pyrazolamine		C16H14ClN3O3S	COC1=CC=C(C=C1)S(=O)(=O)N2C(=CC(=N2)C3=CC=C(C=C3)Cl)N	UBXDSOIZJLMFPV-UHFFFAOYSA-N	363.820	InChI=1S/C16H14ClN3O3S/c1-23-13-6-8-14(9-7-13)24(21,22)20-16(18)10-15(19-20)11-2-4-12(17)5-3-11/h2-10H,18H2,1H3				lincs	LSM-17057;	;formula	C16H14ClN3O3S
chebi:70554				(+)-(5S,6S,7S,8R,10R)-6-hydroxy-7,8-epoxy-12-oxo-abieta-9(11),13-dien-20-oic acid 6,20-lactone		C20H24O4	328.40220	(4aR,5aS,6S,6aS,10aR)-7,7-dimethyl-3-(propan-2-yl)-6,6a,7,8,9,10-hexahydro-2H,5aH-6,10a-(epoxymethano)phenanthro[8a,9-b]oxirene-2,11-dione	InChI=1S/C20H24O4/c1-10(2)11-9-20-13(8-12(11)21)19-7-5-6-18(3,4)15(19)14(16(20)24-20)23-17(19)22/h8-10,14-16H,5-7H2,1-4H3/t14-,15-,16-,19-,20+/m0/s1	CMURQFGSNXTIKZ-IEYYFSCXSA-N	CC(C)C1=C[C@]23O[C@H]2[C@H]2OC(=O)[C@@]4(CCCC(C)(C)[C@H]24)C3=CC1=O		chebi:32955	chebi:36130	chebi:49193		pmid	20961093;	;formula	C20H24O4;	;reaxys	21097459
chebi:102473				LSM-13823		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@@H](C)C(C)C)[C@@H](C)CO	RFSXMDVZFWHRJB-HLIRBWCUSA-N	C29H41N3O4	InChI=1S/C29H41N3O4/c1-19(2)22(5)30-29(35)31(6)16-27-20(3)15-32(21(4)17-33)28(34)26-14-10-9-13-25(26)24-12-8-7-11-23(24)18-36-27/h7-14,19-22,27,33H,15-18H2,1-6H3,(H,30,35)/t20-,21+,22+,27+/m1/s1	495.655				lincs	LSM-13823;	;formula	C29H41N3O4
chebi:77411				(3S)-3-hydroxy-L-ornithine(1+)		[NH3+]CC[C@H](O)[C@H]([NH3+])C([O-])=O	InChI=1S/C5H12N2O3/c6-2-1-3(8)4(7)5(9)10/h3-4,8H,1-2,6-7H2,(H,9,10)/p+1/t3-,4-/m0/s1	2,5-diazaniumyl-2,4,5-trideoxy-L-erythro-pentonate	(2S,3S)-2,5-diamino-3-hydroxypentanoic acid(1+)	2,5-diammonio-2,4,5-trideoxy-L-erythro-pentonate	(3S)-3-hydroxy-L-ornithine	UHPDQDWXMXBLRX-IMJSIDKUSA-O	C5H13N2O3	149.16780				formula	C5H13N2O3
chebi:122691				N-[(4S,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	475.579	C25H37N3O6	WEZMNWQXUMSVMO-JLHGSKIFSA-N	InChI=1S/C25H37N3O6/c1-16-12-28(23(29)15-32-4)17(2)14-34-21-10-9-19(26-24(30)18-7-6-8-18)11-20(21)25(31)27(3)13-22(16)33-5/h9-11,16-18,22H,6-8,12-15H2,1-5H3,(H,26,30)/t16-,17+,22+/m1/s1		chebi:24995		lincs	LSM-34134;	;formula	C25H37N3O6
chebi:94484				1-phenyl-1-cyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester		CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2	CFJMRBQWBDQYMK-UHFFFAOYSA-N	C20H31NO3	InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3	333.466				lincs	LSM-5240;	;formula	C20H31NO3
chebi:130302				N'-(2-aminophenyl)-N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide		QAVYVNAGSVFDOJ-LOTJKCTMSA-N	C36H45Cl2N5O5	698.680	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	InChI=1S/C36H45Cl2N5O5/c1-23-19-43(24(2)22-44)36(47)27-18-26(40-34(45)11-5-4-6-12-35(46)41-31-10-8-7-9-30(31)39)14-16-32(27)48-33(23)21-42(3)20-25-13-15-28(37)29(38)17-25/h7-10,13-18,23-24,33,44H,4-6,11-12,19-22,39H2,1-3H3,(H,40,45)(H,41,46)/t23-,24+,33-/m0/s1				lincs	LSM-41851;	;formula	C36H45Cl2N5O5
chebi:15245				thymidine 5'-monophosphate		thymidine 5'-phosphate		chebi:36995		formula	
chebi:76203				clonixin(1-)		Cc1c(Cl)cccc1Nc1ncccc1C([O-])=O	InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)/p-1	261.68400	CLOMYZFHNHFSIQ-UHFFFAOYSA-M	2-[(3-chloro-2-methylphenyl)amino]nicotinate	C13H10ClN2O2	clonixin anion		chebi:35757		formula	C13H10ClN2O2
chebi:48731				5beta-cholestane-3alpha,7alpha,24,26-tetrol		C27H48O4	5beta-cholestane-3alpha,7alpha,24,26-tetrol	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)CO	436.66762	InChI=1S/C27H48O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h16-25,28-31H,5-15H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1	5beta-cholestan-3alpha,7alpha,24,27-tetrol	KOHAQNVGTABZFS-ZUMVMERMSA-N		chebi:36835		formula	C27H48O4;	;lipid_maps_instance	LMST04030023
chebi:49156				(6S)-vomifoliol		(4S)-4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one	C13H20O3	InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10?,13-/m1/s1	KPQMCAKZRXOZLB-ZKQKWALRSA-N	224.29610	CC(O)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C		chebi:28258		beilstein	7688381;	;pmid	21634415;	;formula	C13H20O3
chebi:104403				N-[(5S,6R,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		JPQILOCSRFKHEV-HOZJOUCCSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F	485.549	C26H32FN3O5	InChI=1S/C26H32FN3O5/c1-16-13-30(26(33)20-8-6-7-9-22(20)27)17(2)15-35-23-12-19(28-18(3)31)10-11-21(23)25(32)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,31)/t16-,17-,24-/m1/s1		chebi:24995		lincs	LSM-15767;	;formula	C26H32FN3O5
chebi:65921				fukanefuromarin A		NWTCYOAKBSTWBB-RHUXRCPJSA-N	(2R*,3S*)-2-[(4E)-4,8-dimethyl-6-oxonona-4,7-dien-1-yl]-7-hydroxy-2,3-dimethyl-2,3-dihydro-4H-furo[3,2-c]chromen-4-one	2,3-dihydro-7-hydroxy-2S*,3R*-dimethyl-2-[4,8-dimethyl-4(E),7-nonadien-6-onyl]furo[3,2-c]coumarin	396.47610	C[C@H]1c2c(O[C@]1(C)CCC\\C(C)=C\\C(=O)C=C(C)C)c1ccc(O)cc1oc2=O	InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(29-24)19-9-8-17(25)13-20(19)28-23(21)27/h8-9,11-13,16,25H,6-7,10H2,1-5H3/b15-12+/t16-,24+/m0/s1	C24H28O5		chebi:76224		pmid	15043424;	;formula	C24H28O5;	;reaxys	10216262
chebi:57498				ADP alpha-D-glucoside(2-)		ADP alpha-D-glucoside dianion	C16H23N5O15P2	ADP-alpha-D-glucose	WFPZSXYXPSUOPY-ROYWQJLOSA-L	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O	587.32580	InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/p-2/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1	adenosine 5'-[3-(alpha-D-glucopyranosyl) diphosphate]				metacyc	ADP-D-GLUCOSE;	;formula	C16H23N5O15P2
chebi:105197				1-(3,5-dimethylphenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)urea		327.465	InChI=1S/C20H29N3O/c1-4-8-23-18-6-5-7-19(23)13-17(12-18)22-20(24)21-16-10-14(2)9-15(3)11-16/h4,9-11,17-19H,1,5-8,12-13H2,2-3H3,(H2,21,22,24)	CC1=CC(=CC(=C1)NC(=O)NC2CC3CCCC(C2)N3CC=C)C	C20H29N3O	WLUAZQOLMDIMEI-UHFFFAOYSA-N				lincs	LSM-16560;	;formula	C20H29N3O
chebi:68061				kabiramide K		N-{(1E,3S,4E,9S,10S)-11-[(10R,11S,12S,14S,16S,20S,21R,22S,24E)-12,16-Dihydroxy-10,22-dimethoxy-11,14,21-trimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1[2,5].1[6,9]]hentriaconta- 1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-10-methoxy-3,5,9-trimethyl-6-oxo-1,4-undecadien-1-yl}-N-methylformamide	CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\\C=C\\C[C@H](OC)[C@H]1C)n2)[C@@H](C)CCC(=O)C(\\C)=C\\[C@H](C)\\C=C\\N(C)C=O	C46H66N4O12	InChI=1S/C46H66N4O12/c1-27(16-17-50(7)26-51)18-30(4)37(53)15-14-29(3)40(57-9)22-41-32(6)39(56-8)12-11-13-42-47-35(24-59-42)45-49-36(25-61-45)46-48-34(23-60-46)44(58-10)31(5)38(54)20-28(2)19-33(52)21-43(55)62-41/h11,13,16-18,23-29,31-33,38-41,44,52,54H,12,14-15,19-22H2,1-10H3/b13-11+,17-16+,30-18+/t27-,28+,29+,31+,32-,33+,38+,39+,40+,41+,44-/m1/s1	867.03580	BURLCNUJBHPOOO-RUWUMMDESA-N		chebi:49193		pmid	21410162;	;formula	C46H66N4O12
chebi:116490				2-[2-(dimethylamino)ethylthio]-6,6-dimethyl-5,8-dihydropyrano[4,5]thieno[1,2-c]pyrimidin-4-amine		InChI=1S/C15H22N4OS2/c1-15(2)7-9-10(8-20-15)22-13-11(9)12(16)17-14(18-13)21-6-5-19(3)4/h5-8H2,1-4H3,(H2,16,17,18)	CC1(CC2=C(CO1)SC3=NC(=NC(=C23)N)SCCN(C)C)C	C15H22N4OS2	JDIXJTOGZIFVTO-UHFFFAOYSA-N	338.494				lincs	LSM-27945;	;formula	C15H22N4OS2
chebi:116456				N-(1,3-benzodioxol-5-ylmethyl)-3-methoxy-N-[(4-oxo-1H-quinazolin-2-yl)methyl]benzamide		InChI=1S/C25H21N3O5/c1-31-18-6-4-5-17(12-18)25(30)28(13-16-9-10-21-22(11-16)33-15-32-21)14-23-26-20-8-3-2-7-19(20)24(29)27-23/h2-12H,13-15H2,1H3,(H,26,27,29)	PRJJGFWUIYMQOA-UHFFFAOYSA-N	C25H21N3O5	COC1=CC=CC(=C1)C(=O)N(CC2=CC3=C(C=C2)OCO3)CC4=NC(=O)C5=CC=CC=C5N4	443.452				lincs	LSM-27910;	;formula	C25H21N3O5
chebi:17328		chebi:7419	chebi:21873	chebi:12662		N(6)-[(indol-3-yl)acetyl]-L-lysine		InChI=1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/t13-/m0/s1	N[C@@H](CCCCNC(=O)Cc1c[nH]c2ccccc12)C(O)=O	N6-[(Indole-3-yl)acetyl]-L-lysine	(2S)-2-amino-6-(1H-indol-3-ylacetamido)hexanoic acid	N(6)-(1H-indol-3-ylacetyl)-L-lysine	FKIGOUKDKBOZID-ZDUSSCGKSA-N	N6-[(Indol-3-yl)acetyl]-L-lysine	303.35636	C16H21N3O3		chebi:16232	chebi:83822		beilstein	6153789;	;kegg	C04211;	;formula	C16H21N3O3
chebi:113358				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester		C24H35N5O6	IKCPXJXAZOQLMC-SPEDKVCISA-N	489.566	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)N=N2)[C@@H](C)CO	InChI=1S/C24H35N5O6/c1-17-12-29(18(2)15-30)23(31)6-5-11-28-13-19(25-26-28)16-34-22(17)14-27(3)24(32)35-21-9-7-20(33-4)8-10-21/h7-10,13,17-18,22,30H,5-6,11-12,14-16H2,1-4H3/t17-,18-,22-/m0/s1		chebi:24995		lincs	LSM-24769;	;formula	C24H35N5O6
chebi:98105				2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide		C22H27N3O6S	InChI=1S/C22H27N3O6S/c1-30-17-2-5-19(6-3-17)32(28,29)25-20-7-4-18(31-21(20)15-26)14-22(27)24-13-10-16-8-11-23-12-9-16/h2-9,11-12,18,20-21,25-26H,10,13-15H2,1H3,(H,24,27)/t18-,20+,21+/m0/s1	461.533	SKMIIEGWSYGYOW-CEWLAPEOSA-N	COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCCC3=CC=NC=C3		chebi:35358		lincs	LSM-9484;	;formula	C22H27N3O6S
chebi:45969				tricarballylic acid		1,2,3-propanetricarboxylic acid	propane-1,2,3-tricarboxylic acid	3-carboxyglutaric acid	3-carboxypentanedioic acid	carballylic acid	TRICARBALLYLIC ACID	carboxymethylsuccinic acid	OC(=O)CC(CC(O)=O)C(O)=O	beta-carboxyglutaric acid	176.12410	C6H8O6	InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)	KQTIIICEAUMSDG-UHFFFAOYSA-N		chebi:27093		pmid	19922747;	;lincs	LSM-37013;	;formula	C6H8O6;	;cas	99-14-9;	;pdbechem	TRC;	;reaxys	1783567
chebi:84355				3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvate		InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,5,7,10H,2,4H2,(H,12,13)/p-1/b6-5-/t7-/m0/s1	3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvate	C9H9O4	(3E)-3-[(4R)-4-hydroxycyclohex-2-en-1-ylidene]-2-oxopropanoate	O[C@@H]1CC\\C(=C/C(=O)C([O-])=O)C=C1	181.16590	MPMDLNLJFJLITQ-RBSILHGTSA-M		chebi:64789		pmid	23317005	22483065;	;formula	C9H9O4;	;metacyc	CPD-17511
chebi:82866				sertaconazole		437.77000	(RS)-sertaconazole	rac-sertaconazole	C20H15Cl3N2OS	sertaconazolum	sertaconazol	rac-1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole	(+-)-sertaconazole	1-(2-((7-Chlorobenzo(b)thien-3-yl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole	sertaconazole	(+-)-1-(2,4-Dichloro-beta-((7-chlorobenzo(b)thien-3-yl)methoxy)phenethyl)imidazole	7-Chloro-3-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethoxy-methyl)benzo(b)thiophene	racemic sertaconazole				kegg	D06883;	;hmdb	HMDB15284;	;formula	C20H15Cl3N2OS;	;cas	99592-32-2;	;drugbank	DB01153;	;pmid	23441833	24249897	21746955	21968663	20349685	23296325	23829055	24881281	23715821	24791343	23566144	19925567	24249898	23210976	24171300	24953450	24909149	23546772	24511475	24845480	23372210	21818511	23470235;	;reaxys	5385663
chebi:96777				4,4,4-trifluoro-N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C20H32F3N5O4/c1-14-9-28(15(2)12-29)19(31)5-4-8-27-10-16(24-25-27)13-32-17(14)11-26(3)18(30)6-7-20(21,22)23/h10,14-15,17,29H,4-9,11-13H2,1-3H3/t14-,15+,17+/m0/s1	CMMUKIKJYLMGMW-ZMSDIMECSA-N	463.495	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)CCC(F)(F)F)N=N2)[C@H](C)CO	C20H32F3N5O4		chebi:24995		lincs	LSM-8156;	;formula	C20H32F3N5O4
chebi:72770				tert-butylglycine		3-methylvaline	tert-leucine	131.17290	CC(C)(C)C(N)C(O)=O	NPDBDJFLKKQMCM-UHFFFAOYSA-N	InChI=1S/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)	2-amino-3,3-dimethylbutanoic acid	C6H13NO2		chebi:83925		reaxys	1721823;	;formula	C6H13NO2;	;pmid	23078175
chebi:117491				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		NKIFYSADZLZERH-YPRDRKMQSA-N	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6	InChI=1S/C32H34N2O5/c35-19-29-32-27(26-15-24(12-13-28(26)39-32)34-31(37)14-20-6-7-20)16-25(38-29)17-30(36)33-18-21-8-10-23(11-9-21)22-4-2-1-3-5-22/h1-5,8-13,15,20,25,27,29,32,35H,6-7,14,16-19H2,(H,33,36)(H,34,37)/t25-,27+,29-,32-/m1/s1	526.624	C32H34N2O5				lincs	LSM-28940;	;formula	C32H34N2O5
chebi:64032				linoleoyl ethanolamide		323.51330	Linoleamide MEA	KQXDGUVSAAQARU-HZJYTTRNSA-N	(9Z,12Z)-N-(2-Hydroxyethyl)octadeca-9,12-dien-1-amide	Linoleic ethanolamide	linoleoyl ethanolamide	N-cis-9-cis-12-octadecadienoylethanolamine	Anandamide (18:2, n-6)	N-(2-Hydroxyethyl)linoleamide	Monoethanolamine linoleic acid amide	Linoleoyl monoethanolamide	(9Z,12Z)-N-(2-hydroxyethyl)octadeca-9,12-dienamide	InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-	N-(9Z,12Z-octadecadienoyl)-ethanolamine	N-(2-Hydroxyethyl)-9,12-octadecadienamide	C20H37NO2	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)NCCO		chebi:85281	chebi:15897		hmdb	HMDB12252;	;formula	C20H37NO2;	;lipid_maps_instance	LMFA08040004;	;cas	68171-52-8;	;patent	US5716627	EP1263286	US5599548	US6440434;	;reaxys	7028984
chebi:107234				2-[2,4-dioxo-5-[(1,2,5-trimethyl-3-pyrrolyl)methylidene]-3-thiazolidinyl]-N-(4-methylphenyl)acetamide		383.466	InChI=1S/C20H21N3O3S/c1-12-5-7-16(8-6-12)21-18(24)11-23-19(25)17(27-20(23)26)10-15-9-13(2)22(4)14(15)3/h5-10H,11H2,1-4H3,(H,21,24)	CC1=CC=C(C=C1)NC(=O)CN2C(=O)C(=CC3=C(N(C(=C3)C)C)C)SC2=O	HEHDBERODSXMTE-UHFFFAOYSA-N	C20H21N3O3S				lincs	LSM-18588;	;formula	C20H21N3O3S
chebi:99170				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester		COC1=CC=CC=C1S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)OC)O	429.486	WAKYUTRBASZCGN-ANQUJSFKSA-N	InChI=1S/C19H27NO8S/c1-25-16-5-3-4-6-18(16)29(23,24)20-10-13(21)11-27-12-17-15(20)8-7-14(28-17)9-19(22)26-2/h3-6,13-15,17,21H,7-12H2,1-2H3/t13-,14-,15-,17+/m1/s1	C19H27NO8S		chebi:35358		lincs	LSM-10549;	;formula	C19H27NO8S
chebi:98379				N-[(5S,6R,9R)-8-(cyclobutanecarbonyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-1,2-oxazole-3-carboxamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCC4	C27H36N4O6	512.599	GMAYLDSADPOMGV-HOZJOUCCSA-N	InChI=1S/C27H36N4O6/c1-16-13-31(26(33)19-7-6-8-19)17(2)15-36-23-12-20(28-25(32)22-11-18(3)37-29-22)9-10-21(23)27(34)30(4)14-24(16)35-5/h9-12,16-17,19,24H,6-8,13-15H2,1-5H3,(H,28,32)/t16-,17-,24-/m1/s1		chebi:24995		lincs	LSM-9758;	;formula	C27H36N4O6
chebi:90254				2-naphthyl beta-L-fucoside		naphthalen-2-yl 6-deoxy-beta-L-galactopyranoside	O1[C@H]([C@H]([C@H]([C@@H]([C@H]1OC=2C=C3C=CC=CC3=CC2)O)O)O)C	HFJUQSUBZOKELZ-LKGZJPOGSA-N	C16H18O5	naphthalen-2-yl beta-L-fucopyranoside	InChI=1S/C16H18O5/c1-9-13(17)14(18)15(19)16(20-9)21-12-7-6-10-4-2-3-5-11(10)8-12/h2-9,13-19H,1H3/t9-,13+,14+,15-,16+/m0/s1	290.312		chebi:75887		formula	C16H18O5
chebi:24898				isoleucine		rel-(2R,3R)-2-amino-3-methylpentanoic acid	isoleucine	Hile		chebi:38264		cas	443-79-8;	;beilstein	1721790;	;reaxys	1721790;	;formula	;	;pmid	17190852
chebi:88225				beta-lactam antibiotic allergen		allergenic beta-lactam antibiotic	allergenic beta-lactam antibiotics	beta-lactam antibiotic allergens		chebi:27933		formula	
chebi:25953				3,4-phenanthrenediyl bissulfate		phenanthrene-3,4-diyl bissulfate	phenanthrene-3,4-dihydrodiolsulfate conjugate	[O-]S(=O)(=O)Oc1ccc2ccc3ccccc3c2c1OS([O-])(=O)=O	3,4-phenanthryl-disulfate	C14H8O8S2	InChI=1S/C14H10O8S2/c15-23(16,17)21-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)22-24(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/p-2	GSZDNVOCMMHYTL-UHFFFAOYSA-L	368.34052		chebi:25958		um-bbd_compid	c0528;	;formula	C14H8O8S2
chebi:74126				(11Z)-eicosenoyl-CoA		(11Z)-icosenoyl-CoA	11cis-icosenoyl-CoA	Icosenoyl-CoA	CoA(20:1(11Z))	(11Z)-eicos-11-enoyl-CoA	1060.03300	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11Z)-icos-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	Eicosenoyl-CoA	11cis-eicosenoyl-CoA	(11Z)-icosenoyl-coenzyme A	11cis-icosenoyl-coenzyme A	(11Z)-Eicosenoyl-CoA	(11Z)-eicosenoyl-coenzyme A	C41H72N7O17P3S	11cis-eicosenoyl-coenzyme A	CCCCCCCC\\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(11Z)-Icosenoyl-CoA		chebi:33184	chebi:51006		kegg	C16530;	;metacyc	CPD-15363;	;formula	C41H72N7O17P3S;	;lipid_maps_instance	LMFA07050056
chebi:15993		chebi:7227	chebi:12477	chebi:21636		N-acyl-D-glucosamine 6-phosphate		O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1NC([*])=O	C7H13NO9PR	N-Acyl-D-glucosamine 6-phosphate	286.15320	N-acyl-D-glucosamine 6-phosphates				kegg	C04136;	;formula	C7H13NO9PR
chebi:67427				9-acetoxy-8,10-dehydrothymol 3-O-tiglate		C\\C=C(/C)C(=O)Oc1cc(C)ccc1C(=C)COC(C)=O	288.33830	InChI=1S/C17H20O4/c1-6-12(3)17(19)21-16-9-11(2)7-8-15(16)13(4)10-20-14(5)18/h6-9H,4,10H2,1-3,5H3/b12-6+	YQTJNXJVGGXRFW-WUXMJOGZSA-N	2-(3-Acetoxy-1-propen-2-yl)-5-methylphenyl (2E)-2-methyl-2-butenoate	C17H20O4		chebi:36054		pmid	21391659;	;formula	C17H20O4
chebi:29156		chebi:14363	chebi:5503		Gly-tRNA(Gly)		Glycyl-tRNA(Gly)	Gly-tRNA(Gly)	C12H20NO11PR2(C5H8O6PR)n		chebi:2651		kegg	C02412;	;formula	C12H20NO11PR2(C5H8O6PR)n
chebi:102184				1-[(2R,3S)-4-[(3-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]urea		InChI=1S/C23H31ClFN3O5S/c1-16(13-28(17(2)15-29)23(30)26-21-11-6-5-10-20(21)25)22(33-4)14-27(3)34(31,32)19-9-7-8-18(24)12-19/h5-12,16-17,22,29H,13-15H2,1-4H3,(H,26,30)/t16-,17+,22-/m1/s1	C23H31ClFN3O5S	516.028	QUGGTUJVTWBVOW-HYFFOGBASA-N	C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@@H](CN(C)S(=O)(=O)C2=CC(=CC=C2)Cl)OC		chebi:35358		lincs	LSM-13542;	;formula	C23H31ClFN3O5S
chebi:91071				phosphatidylserine 25:0(1-)		C31H59NO10P	[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)*	PS(25:0)	PS 25:0	636.7746	phosphatidylserine(25:0)		chebi:57262		formula	C31H59NO10P
chebi:68042				23-acetoxy-12-epi-deoxoscalarin		488.65610	InChI=1S/C29H44O6/c1-17(30)34-16-29-12-7-11-26(3,4)20(29)10-13-27(5)21-9-8-19-15-33-25(32)24(19)28(21,6)23(14-22(27)29)35-18(2)31/h8,20-25,32H,7,9-16H2,1-6H3/t20-,21-,22-,23+,24+,25+,27-,28+,29+/m0/s1	CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C4CO[C@@H](O)[C@@H]4[C@@]3(C)[C@@H](C[C@H]21)OC(C)=O	C29H44O6	KUKXABQOPRSQOW-IQVVWXMOSA-N	rel[(1R,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-13-(acetyloxy)-1-hydroxy-5b,8,8,13a-tetramethyl-1,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydrochryseno[1,2-c]furan-11a(3H)-yl]methyl acetate		chebi:47622		pmid	21341710;	;formula	C29H44O6;	;reaxys	21448570
chebi:32596				calcium hydrogenphosphate		FUFJGUQYACFECW-UHFFFAOYSA-L	[Ca++].[H]OP([O-])([O-])=O	secondary calcium phosphate	CaHPO4	calcium hydrogenphosphate	calcium hydrogen phosphate	InChI=1S/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2	CaHO4P	monocalcium acid phosphate	136.05730	calcium phosphate dibasic anhydrous	phosphoric acid, calcium salt (1:1)	dibasic calcium phosphate				wikipedia	Calcium_phosphate;	;cas	7757-93-9;	;formula	CaHO4P
chebi:61742				beta-D-Galf-(1->3)-alpha-D-Manp		C12H22O11	(Galf)1 (Man)1	3-O-beta-D-galactofuranosyl-alpha-D-mannopyranose	342.29650	InChI=1S/C12H22O11/c13-1-3(15)9-6(17)7(18)12(22-9)23-10-5(16)4(2-14)21-11(20)8(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7-,8+,9+,10+,11+,12+/m1/s1	[H][C@]1(O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO	RZAIXMBMAFKSQR-LXQZTTDRSA-N	beta-D-galactofuranosyl-(1->3)-alpha-D-mannopyranose				kegg	G03571;	;pmid	2426444;	;formula	C12H22O11
chebi:76588				chartaceone A3		458.50240	OC(=O)CCC[C@H](\\C=C\\c1ccccc1)c1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccccc1	SBOVSSLXUHHHLZ-MRHSSXLISA-N	InChI=1S/C28H26O6/c29-21-17-24-27(22(30)16-23(34-24)19-10-5-2-6-11-19)28(33)26(21)20(12-7-13-25(31)32)15-14-18-8-3-1-4-9-18/h1-6,8-11,14-15,17,20,23,29,33H,7,12-13,16H2,(H,31,32)/b15-14+/t20-,23+/m1/s1	(5R,6E)-5-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-chromen-6-yl]-7-phenylhept-6-enoic acid	C28H26O6		chebi:76572		pmid	22050318;	;formula	C28H26O6;	;reaxys	22123621
chebi:88580				PI(18:0/20:3(8Z,11Z,14Z))		PI(38:3)	1-Stearoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoinositol	PI(18:0/20:3w6)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	Phosphatidylinositol(38:3)	PIno(18:0/20:3)	1-Octadecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(18:0/20:3n6)	Phosphatidylinositol(18:0/20:3)	PIno(38:3)	ZUGLBBVIAIBIKG-JOXDCNDISA-N	C47H85O13P	889.146	PI(18:0/20:3n6)	Phosphatidylinositol(18:0/20:3w6)	InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,24-22-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	PIno(18:0/20:3n6)	[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(18:0/20:3w6)	1-Stearoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoinositol	PI(18:0/20:3)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09814;	;metacyc	Phosphatidylinositols;	;formula	C47H85O13P;	;pmid	20671299
chebi:85533		chebi:81		trans-4-hydroxy-L-proline betaine		InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1	(2S-trans)-2-carboxylato-4-hydroxy-1,1-dimethylpyrrolidinium	MUNWAHDYFVYIKH-RITPCOANSA-N	C7H13NO3	betonicine	(2,4R)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate	4-hydroxystachydrine	(-)-betonicine	C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O	159.18300	trans-4-hydroxy-L-proline betaine		chebi:35681		pdbechem	0XW;	;kegg	C08269;	;hmdb	HMDB29412;	;formula	C7H13NO3;	;cas	515-25-3;	;pmid	21838291	24056934	25012968;	;knapsack	C00001345;	;reaxys	4136404
chebi:112132				1-cyclohexyl-3-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H40N4O4	ZWOJFBYNCHARNU-IEGUWTFLSA-N	InChI=1S/C25H40N4O4/c1-17-14-28(3)18(2)16-33-22-12-11-20(27-25(31)26-19-9-7-6-8-10-19)13-21(22)24(30)29(4)15-23(17)32-5/h11-13,17-19,23H,6-10,14-16H2,1-5H3,(H2,26,27,31)/t17-,18+,23-/m1/s1	460.610	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-23544;	;formula	C25H40N4O4
chebi:82277				Chlorozotocin		OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](NC(=O)N(CCCl)N=O)C=O	InChI=1S/C9H16ClN3O7/c10-1-2-13(12-20)9(19)11-5(3-14)7(17)8(18)6(16)4-15/h3,5-8,15-18H,1-2,4H2,(H,11,19)/t5-,6+,7+,8+/m0/s1	C9H16ClN3O7	313.69200	MKQWTWSXVILIKJ-LXGUWJNJSA-N				cas	54749-90-5;	;kegg	C19170;	;formula	C9H16ClN3O7
chebi:74424				(10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA(4-)		1078.00700	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,30-32,36-38,42,53-54H,4,7,10,13,16-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b6-5-,9-8-,12-11-,15-14-/t32-,36-,37-,38+,42-/m1/s1	all-cis-(omega-3)-docosatetraenoyl-CoA(4-)	C22:4(omega-3)-CoA(4-)	(10Z,13Z,16Z,19Z)-docosatetraenoyl-coenzyme A(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	BEEQBBPNTYBGDP-BUSXXEPMSA-J	C43H66N7O17P3S	(10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA		chebi:77330		formula	C43H66N7O17P3S
chebi:160246				aminophenazone		4-Dimethylaminophenazone	4-Dimethylamino-2,3-dimethyl-1-phenyl-5-pyrazolone	C13H17N3O	4-Dimethylamino-1-phenyl-2,3-dimethylpyrazolone	4-(Dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one	231.29360	4-Dimethylaminoantipyrine	aminofenazona	4-Dimethylamino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one	CN(C)c1c(C)n(C)n(-c2ccccc2)c1=O	Dimethylaminophenazone	1-Phenyl-2,3-dimethyl-4-dimethylaminopyrazol-5-one	2,3-Dimethyl-4-dimethylamino-1-phenyl-5-pyrazolone	aminophenazonum	1-Phenyl-2,3-dimethyl-4-(dimethylamino)-5-pyrazolone	Dimethylaminophenazon	Dimethylaminoantipyrine	Aminofenazone	(Dimethylamino)phenazone	1,5-Dimethyl-4-dimethylamino-2-phenyl-3-pyrazolone	Dimethylaminophenyldimethylpyrazolone	Aminopyrine	Dimethylaminoazophene	RMMXTBMQSGEXHJ-UHFFFAOYSA-N	aminophenazone	4-(dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one	Dipyrine	3-Keto-1,5-dimethyl-4-dimethylamino-2-phenyl-2,3-dihydropyrazole	4-(Dimethylamino)-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one	InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3	4-(Dimethylamino)antipyrine	Aminophenazon				wikipedia	Aminophenazone;	;beilstein	222626;	;lincs	LSM-20000;	;kegg	C07539	D00556;	;hmdb	HMDB15493;	;gmelin	103164;	;formula	C13H17N3O;	;cas	58-15-1;	;drugbank	DB01424;	;reaxys	222626;	;pmid	23603897	24428683	23727364
chebi:72007				alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta	Neu5Aca2-6Galb1-4GlcNAcb1-3Galb1-4GlcNAcb	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-D-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	PVNOYMDCTZMTBO-SAZXNJTMSA-N	C39H65N3O29	1039.93610	InChI=1S/C39H65N3O29/c1-10(47)40-19-13(50)4-39(38(61)62,71-32(19)22(52)14(51)5-43)63-9-18-23(53)27(57)28(58)36(67-18)68-31-17(8-46)66-35(21(26(31)56)42-12(3)49)70-33-24(54)15(6-44)65-37(29(33)59)69-30-16(7-45)64-34(60)20(25(30)55)41-11(2)48/h13-37,43-46,50-60H,4-9H2,1-3H3,(H,40,47)(H,41,48)(H,42,49)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37-,39+/m0/s1	alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO				pmid	19443021	25568069;	;formula	C39H65N3O29
chebi:70935				N-(2-hydroxypentacosatetraenoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine		477.59490	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C47H87N2O7P		chebi:70775		formula	C47H87N2O7P
chebi:105030				N-[4-[cyano-[3-[2-(4-morpholinyl)ethylamino]-2-quinoxalinyl]methyl]sulfonylphenyl]acetamide		InChI=1S/C24H26N6O4S/c1-17(31)27-18-6-8-19(9-7-18)35(32,33)22(16-25)23-24(26-10-11-30-12-14-34-15-13-30)29-21-5-3-2-4-20(21)28-23/h2-9,22H,10-15H2,1H3,(H,26,29)(H,27,31)	AGLRVQFITFFTRR-UHFFFAOYSA-N	494.568	C24H26N6O4S	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C(C#N)C2=NC3=CC=CC=C3N=C2NCCN4CCOCC4				lincs	LSM-16393;	;formula	C24H26N6O4S
chebi:127467				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide		724.833	InChI=1S/C35H47F3N4O7S/c1-22-18-42(23(2)21-43)34(44)30-17-29(40-50(45,46)33-25(4)39-49-26(33)5)14-15-31(30)48-24(3)9-7-8-16-47-32(22)20-41(6)19-27-10-12-28(13-11-27)35(36,37)38/h10-15,17,22-24,32,40,43H,7-9,16,18-21H2,1-6H3/t22-,23-,24-,32+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	CBAAPWVHONFTKW-RICRHEPGSA-N	C35H47F3N4O7S		chebi:24995		lincs	LSM-39025;	;formula	C35H47F3N4O7S
chebi:91646				1-fluoro-7,8,9,11-tetrahydro-6H-pyrido[2,1-b]quinazolin-11-ol		UGPPJDBSDVDSDI-UHFFFAOYSA-N	InChI=1S/C12H13FN2O/c13-8-4-3-5-9-11(8)12(16)15-7-2-1-6-10(15)14-9/h3-5,12,16H,1-2,6-7H2	C12H13FN2O	C1CCN2C(C3=C(C=CC=C3F)N=C2C1)O	220.243				lincs	LSM-1480;	;formula	C12H13FN2O
chebi:73231				crispolide		(3aS,5E,7R,10R,11S,11aS)-7-hydroperoxy-11-hydroxy-10-methyl-3-methylene-3a,4,7,8,9,10,11,11a-octahydro-6,10-methanocyclodeca[b]furan-2(3H)-one	(3aS,7R,10R,11S,11aS)-3a,4,7,8,9,10,11,11a-Octahydro-7-hydroperoxy-11-hydroxy-10-methyl-3-methylene-6,10-methanocyclodeca[b]furan-2(3H)-one	C15H20O5	[H][C@@]12C\\C=C3/C[C@@](C)(CC[C@H]3OO)[C@H](O)[C@@]1([H])OC(=O)C2=C	InChI=1S/C15H20O5/c1-8-10-4-3-9-7-15(2,6-5-11(9)20-18)13(16)12(10)19-14(8)17/h3,10-13,16,18H,1,4-7H2,2H3/b9-3+/t10-,11+,12-,13+,15+/m0/s1	280.31630	JXXWNBNYEWOORY-KHTYUQOESA-N		chebi:37581	chebi:35681	chebi:37667		cas	83217-86-1;	;hmdb	HMDB36695;	;reaxys	7097446;	;formula	C15H20O5
chebi:64627				microcin		microcins		chebi:25903		wikipedia	Microcins;	;pmid	17827970
chebi:102802				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C	HWYKCLATECFWDF-ZYLNGJIFSA-N	InChI=1S/C26H37N3O5S/c1-6-14-29-16-19(2)25(33-5)17-28(4)26(30)23-15-21(12-13-24(23)34-18-20(29)3)27-35(31,32)22-10-8-7-9-11-22/h7-13,15,19-20,25,27H,6,14,16-18H2,1-5H3/t19-,20-,25+/m0/s1	C26H37N3O5S	503.656		chebi:24995		lincs	LSM-14148;	;formula	C26H37N3O5S
chebi:95113				6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one		CN1CCC2=CC3=C(C=C2[C@@H]1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3	JZUTXVTYJDCMDU-MRTLOADZSA-N	383.395	InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19?/m1/s1	C21H21NO6				lincs	LSM-6377;	;formula	C21H21NO6
chebi:107469				3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid [2-(butylamino)-2-oxoethyl] ester		420.526	InChI=1S/C24H24N2O3S/c1-2-3-12-25-21(27)15-29-24(28)22-18-8-4-5-9-20(18)26-23-16(10-11-19(22)23)14-17-7-6-13-30-17/h4-9,13-14H,2-3,10-12,15H2,1H3,(H,25,27)	C24H24N2O3S	CCCCNC(=O)COC(=O)C1=C2CCC(=CC3=CC=CS3)C2=NC4=CC=CC=C41	GGIUCRJUEPQOQC-UHFFFAOYSA-N				lincs	LSM-18824;	;formula	C24H24N2O3S
chebi:520				1,3-dicaffeoylquinic acid		InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1	O[C@@H]1C[C@](C[C@@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@H]1O)(OC(=O)\\C=C\\c1ccc(O)c(O)c1)C(O)=O	Cynarin	C25H24O12	(1R,3R,4S,5R)-1,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxycyclohexane-1-carboxylic acid	516.45090	YDDUMTOHNYZQPO-RVXRWRFUSA-N		chebi:26493	chebi:65331		kegg	C10445;	;hmdb	HMDB30093;	;formula	C25H24O12;	;cas	30964-13-7;	;reaxys	3189399;	;knapsack	C00002733
chebi:15756		chebi:24540	chebi:35978	chebi:44952	chebi:29889	chebi:24541	chebi:233028	chebi:14730	chebi:24550	chebi:24542		hexadecanoic acid		cetylic acid	C16 fatty acid	hexadecoic acid	hexadecanoic acid	Hexaectylic acid	Hexadecanoate	Palmitinic acid	16:00	1-Pentadecanecarboxylic acid	n-hexadecoic acid	C16H32O2	C16:0	1-hexyldecanoic acid	256.42410	Palmitinsaeure	CCCCCCCCCCCCCCCC(O)=O	palmitic acid	Pentadecanecarboxylic acid	PALMITIC ACID	Hexadecylic acid	InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)	Palmitate	Palmitic acid	n-hexadecanoic acid	IPCSVZSSVZVIGE-UHFFFAOYSA-N	CH3-[CH2]14-COOH	C16		chebi:15904	chebi:39418		wikipedia	Palmitic_acid;	;pdbechem	PLM;	;kegg	D05341	C00249;	;formula	C16H32O2;	;lipid_maps_instance	LMFA01010001;	;beilstein	607489;	;metacyc	PALMITATE;	;knapsack	C00030479	C00001233;	;pmid	20001317	15357969	16509590	12492626	17439666	22735334	1589452	16884313	17502136;	;cas	57-10-3;	;hmdb	HMDB00220;	;gmelin	190200;	;drugbank	DB03796;	;reaxys	607489
chebi:82286				2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole		InChI=1S/C6H4N4O3S/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)	Triafur	SXZZHGJWUBJKHH-UHFFFAOYSA-N	Nc1nnc(s1)-c1ccc(o1)[N+]([O-])=O	212.18600	C6H4N4O3S				cas	712-68-5;	;kegg	C19189;	;formula	C6H4N4O3S
chebi:111647				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		565.662	InChI=1S/C30H39N5O6/c1-18-14-35(19(2)17-36)29(37)25-13-23(31-30(38)32-28-20(3)33-41-21(28)4)9-12-26(25)40-27(18)16-34(5)15-22-7-10-24(39-6)11-8-22/h7-13,18-19,27,36H,14-17H2,1-6H3,(H2,31,32,38)/t18-,19-,27+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO	BCKUAPRXEALVIM-RWYJCYHVSA-N	C30H39N5O6				lincs	LSM-23061;	;formula	C30H39N5O6
chebi:104315				1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		462.583	InChI=1S/C24H38N4O5/c1-7-11-25-24(31)26-18-9-10-20-19(12-18)23(30)27(5)14-21(32-6)16(3)13-28(22(29)8-2)17(4)15-33-20/h9-10,12,16-17,21H,7-8,11,13-15H2,1-6H3,(H2,25,26,31)/t16-,17+,21+/m0/s1	WKMZWDZZZDEYCM-CSODHUTKSA-N	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC)C	C24H38N4O5		chebi:24995		lincs	LSM-15680;	;formula	C24H38N4O5
chebi:118876				1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-[4-(trifluoromethyl)phenyl]urea		C21H26F3N3O4	C1CCN(CC1)C(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	441.445	WYLNQZCZILOHII-RCCFBDPRSA-N	InChI=1S/C21H26F3N3O4/c22-21(23,24)14-4-6-15(7-5-14)25-20(30)26-17-9-8-16(31-18(17)13-28)12-19(29)27-10-2-1-3-11-27/h4-9,16-18,28H,1-3,10-13H2,(H2,25,26,30)/t16-,17+,18+/m0/s1				lincs	LSM-30325;	;formula	C21H26F3N3O4
chebi:84465				acyl-sn-glycero-3-phosphocholine		acyl-sn-glycero-3-phosphocholine	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	255.20540	C9H19NO7PR		chebi:60479		formula	C9H19NO7PR
chebi:18431		chebi:2284	chebi:12261	chebi:20798		7alpha,26-dihydroxycholesterol		7-alpha,27-Dihydroxycholesterol	Cholest-5-ene-3beta,7alpha,27-triol	418.65234	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO	C27H46O3	5-cholestene-3beta,7alpha,26-triol	InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17?,18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1	RXMHNAKZMGJANZ-DTTSCKGMSA-N	Cholest-5-ene-3beta,7alpha,26-triol	cholest-5-ene-3beta,7alpha,26-triol				beilstein	6374535;	;kegg	C06341;	;formula	C27H46O3;	;lipid_maps_instance	LMST04030081;	;cas	4725-24-0;	;reaxys	6374535
chebi:66069				impatienolate		418.30660	sodium 3-hydroxide-2([sodium 3-hydroxide-1,4-dioxo(2-naphthyl)]ethyl)naphthalene-1,4-dione	disodium 3,3'-ethane-1,1-diylbis(1,4-dioxo-1,4-dihydronaphthalen-2-olate)	2,2'-ethylidene bis(3-sodium hydroxide-1,4-nphthoquinone)	GTBSWVDKMJUHGW-UHFFFAOYSA-L	InChI=1S/C22H14O6.2Na/c1-10(15-17(23)11-6-2-4-8-13(11)19(25)21(15)27)16-18(24)12-7-3-5-9-14(12)20(26)22(16)28;;/h2-10,27-28H,1H3;;/q;2*+1/p-2	[Na+].[Na+].CC(C1=C([O-])C(=O)c2ccccc2C1=O)C1=C([O-])C(=O)c2ccccc2C1=O	C22H12Na2O6				reaxys	9603432;	;formula	C22H12Na2O6;	;pmid	12033510
chebi:113921				N-[[(4R,5S)-8-(3-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-pyridinecarboxamide		VWUCQBGGJOIZNN-XMERXJNXSA-N	C28H30N4O5S	InChI=1S/C28H30N4O5S/c1-19-16-32(20(2)18-33)38(35,36)27-8-7-24(23-6-4-5-21(13-23)15-29)14-25(27)37-26(19)17-31(3)28(34)22-9-11-30-12-10-22/h4-14,19-20,26,33H,16-18H2,1-3H3/t19-,20-,26-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C(=O)C4=CC=NC=C4)[C@H](C)CO	534.629		chebi:25529		lincs	LSM-25353;	;formula	C28H30N4O5S
chebi:100984				N-[(5R,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		InChI=1S/C25H33N5O6/c1-16-12-30(23(31)15-34-4)17(2)14-36-21-10-18(28-24(32)20-11-26-8-9-27-20)6-7-19(21)25(33)29(3)13-22(16)35-5/h6-11,16-17,22H,12-15H2,1-5H3,(H,28,32)/t16-,17-,22+/m1/s1	499.560	C25H33N5O6	CTEQLXWVFDYWAW-YVHKJVDXSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC		chebi:24995		lincs	LSM-12357;	;formula	C25H33N5O6
chebi:102107				N-[(2R,3S,6R)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-cyclopropylacetamide		394.893	InChI=1S/C20H27ClN2O4/c21-15-5-3-14(4-6-15)11-22-19(25)10-16-7-8-17(18(12-24)27-16)23-20(26)9-13-1-2-13/h3-6,13,16-18,24H,1-2,7-12H2,(H,22,25)(H,23,26)/t16-,17+,18+/m1/s1	C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCC2=CC=C(C=C2)Cl)CO)NC(=O)CC3CC3	QFAVGRCFIOJHOR-SQNIBIBYSA-N	C20H27ClN2O4				lincs	LSM-13467;	;formula	C20H27ClN2O4
chebi:44240				4-carbamoyl-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazol-3-ium-5-olate		KTKAFSMJDTUUAN-UUOKFMHZSA-L	C9H12N3O9P	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP([O-])([O-])=O)[C@@]1([H])O[H])n1c([H])[n+]([H])c(C(=O)N([H])[H])c1[O-]	337.18016	4-CARBAMOYL-1-BETA-D-RIBOFURANOSYL-IMIDAZOLIUM-5-OLATE-5'-PHOSPHATE	InChI=1S/C9H14N3O9P/c10-7(15)4-8(16)12(2-11-4)9-6(14)5(13)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,13-14,16H,1H2,(H2,10,15)(H2,17,18,19)/p-2/t3-,5-,6-,9-/m1/s1	4-carbamoyl-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazol-3-ium-5-olate				pdbechem	MZP;	;formula	C9H12N3O9P
chebi:62273				alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-D-Glcp		FGYWXADXUBZTCC-HYWRFEJQSA-N	3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-D-glucose	alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-D-Glc	InChI=1S/C23H39NO20/c25-2-7(30)12(32)18-11(24-10(31)5-28)6(29)1-23(43-18,22(38)39)44-19-13(33)8(3-26)41-21(16(19)36)42-17-9(4-27)40-20(37)15(35)14(17)34/h6-9,11-21,25-30,32-37H,1-5H2,(H,24,31)(H,38,39)/t6-,7+,8+,9+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20?,21-,23-/m0/s1	O1[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(CO)=O)[C@@H](O)C[C@]1(O[C@@H]2[C@H]([C@H](O[C@@H]3[C@H](OC(O)[C@@H]([C@H]3O)O)CO)O[C@@H]([C@@H]2O)CO)O)C(=O)O	Neu5Ac-Gc2-3Lac	649.551	Gc2-3Lac	NeuGc2-3Lac	C23H39NO20				pmid	26630345;	;formula	C23H39NO20
chebi:29170		chebi:15166	chebi:10672		tRNA(Ala)		C10H17O10PR2(C5H8O6PR)n	transfer RNA-Ala	tRNA(Ala)	alanine tRNA		chebi:17843		kegg	C01635;	;formula	C10H17O10PR2(C5H8O6PR)n
chebi:91208				(2E)-3-(4-\{[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(sulfooxy)propan-2-yl]oxy\}-3-methoxyphenyl)prop-2-enoic acid		470.449	C20H22O11S	(2E)-3-(4-{[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid	NQYMUJFPNPYYIG-XBXARRHUSA-N	InChI=1S/C20H22O11S/c1-28-16-10-13(5-6-14(16)21)20(24)18(11-30-32(25,26)27)31-15-7-3-12(4-8-19(22)23)9-17(15)29-2/h3-10,18,20-21,24H,11H2,1-2H3,(H,22,23)(H,25,26,27)/b8-4+	C=1C(=C(C=CC1/C=C/C(O)=O)OC(COS(O)(=O)=O)C(O)C=2C=C(C(=CC2)O)OC)OC	G(8-O-4)FA Sulfate		chebi:61407	chebi:35681	chebi:25235	chebi:29281		formula	C20H22O11S
chebi:63145				penta-O-acetyl-alpha-D-galactose		C16H22O11	alpha-D-galactose 1,2,3,4,6-pentaacetate	alpha-D-galactose pentaacetate	alpha-D-galactose penta-acetate	CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13+,14+,15-,16+/m1/s1	390.33930	LPTITAGPBXDDGR-CWVYHPPDSA-N	1,2,3,4,6-pentaacetyl-alpha-D-galactose	pentaacetyl-alpha-D-galactose	1,2,3,4,6-penta-O-acetyl-alpha-D-galactopyranose	1,2,3,4,6-penta-O-acetyl-alpha-D-galactose				pmid	9855706	20196587	8154046	18440500	10075107	18433739	9523357;	;formula	C16H22O11;	;reaxys	98854
chebi:123166				1-(2-furanylmethyl)-3-(2-methylphenyl)-1-(3-pyridinylmethyl)thiourea		337.440	SCKDJBQVQXLHRG-UHFFFAOYSA-N	CC1=CC=CC=C1NC(=S)N(CC2=CN=CC=C2)CC3=CC=CO3	InChI=1S/C19H19N3OS/c1-15-6-2-3-9-18(15)21-19(24)22(14-17-8-5-11-23-17)13-16-7-4-10-20-12-16/h2-12H,13-14H2,1H3,(H,21,24)	C19H19N3OS				lincs	LSM-34608;	;formula	C19H19N3OS
chebi:18375		chebi:19833	chebi:14672	chebi:1331		nucleoside 3',5'-cyclic phosphate		nucleoside 3',5'-cyclic phosphates	178.07980	C5H7O5PR2	OP1(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O1				formula	C5H7O5PR2
chebi:31420				Cloperastine hydrochloride		C20H24ClNO.HCl	Cloperastine hydrochloride				cas	14984-68-0;	;kegg	D01609;	;formula	C20H24ClNO.HCl
chebi:17433		chebi:26487	chebi:8709	chebi:14998		queuine		7-(3,4-trans-4,5-cis-dihydroxy-1-cyclopenten-3-ylaminomethyl)-7-deazaguanine	Queuine	277.27940	C12H15N5O3	InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9+/m0/s1	WYROLENTHWJFLR-ACLDMZEESA-N	2-amino-5-{[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-ylamino]methyl}-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one	Base Q	Nc1nc2[nH]cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1				pdbechem	QEI;	;kegg	C01449;	;formula	C12H15N5O3;	;cas	72496-59-4;	;drugbank	DB02245;	;metacyc	QUEUINE
chebi:6632				Maculosine		CC(C)(O)C(O)COc1c2ccoc2nc2cc3OCOc3cc12	WRQKGGQCQJIVGY-UHFFFAOYSA-N	331.321	Maculosine	InChI=1S/C17H17NO6/c1-17(2,20)14(19)7-22-15-9-3-4-21-16(9)18-11-6-13-12(5-10(11)15)23-8-24-13/h3-6,14,19-20H,7-8H2,1-2H3	C17H17NO6				kegg	C10718;	;knapsack	C00002185;	;formula	C17H17NO6
chebi:17541		chebi:19494	chebi:11537	chebi:1035		2-carboxy-D-arabinitol 1-phosphate		C6H13O10P	InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/t3-,4-,6-/m1/s1	UJTMIRNFEXKGMS-ZMIZWQJLSA-N	2-Carboxy-D-arabinitol 1-phosphate	OC[C@@H](O)[C@@H](O)[C@](O)(COP(O)(O)=O)C(O)=O	276.13520	2-C-[(phosphonooxy)methyl]-D-ribonic acid				cas	106777-19-9;	;kegg	C04234;	;knapsack	C00001158;	;formula	C6H13O10P
chebi:118148				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]benzamide		InChI=1S/C25H31N3O4/c29-18-23-22(26-25(31)19-7-3-1-4-8-19)12-11-21(32-23)17-24(30)28-15-13-27(14-16-28)20-9-5-2-6-10-20/h1-10,21-23,29H,11-18H2,(H,26,31)/t21-,22+,23-/m0/s1	AVWHUTQXLFJWQV-ZRBLBEILSA-N	437.532	C1C[C@H]([C@@H](O[C@@H]1CC(=O)N2CCN(CC2)C3=CC=CC=C3)CO)NC(=O)C4=CC=CC=C4	C25H31N3O4				lincs	LSM-29597;	;formula	C25H31N3O4
chebi:16868		chebi:21062	chebi:4212	chebi:13002		D-mannosyl-L-rhamnosyl-(1-O-phosphatidyl)-D-galactose		InChI=1S/C73H122O21P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-87-95(83,84)94-96(85,86)93-73-68(82)70(63(77)61(47-75)90-73)92-71-67(81)65(79)69(59(13)88-71)91-72-66(80)64(78)62(76)60(46-74)89-72/h24,26,28,30,32,34,36,38,40,42,44,59-82H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,83,84)(H,85,86)/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t59-,60+,61+,62+,63-,64-,65-,66-,67+,68+,69-,70-,71-,72+,73+/m0/s1	PWFHKWYTYWTQSK-VQWRVLIDSA-N	alpha-D-Mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-alpha-D-galactosyl-diphosphoundecaprenol	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O		chebi:37711		formula	
chebi:115141				N-[(4S,7R,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		431.526	C23H33N3O5	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CC3	InChI=1S/C23H33N3O5/c1-14-11-26(22(28)17-6-7-17)15(2)13-31-20-9-8-18(24-16(3)27)10-19(20)23(29)25(4)12-21(14)30-5/h8-10,14-15,17,21H,6-7,11-13H2,1-5H3,(H,24,27)/t14-,15+,21-/m1/s1	OTZAREIZRHIYQA-LRAJWGHMSA-N		chebi:24995		lincs	LSM-26602;	;formula	C23H33N3O5
chebi:63144				beta(1->6)-D-galactopentaose		InChI=1S/C30H52O26/c31-1-6-11(32)17(38)22(43)27(53-6)49-3-8-13(34)19(40)24(45)29(55-8)51-5-10-15(36)20(41)25(46)30(56-10)50-4-9-14(35)18(39)23(44)28(54-9)48-2-7-12(33)16(37)21(42)26(47)52-7/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1	JKJNEIZIUZSCIE-ATUSZKIJSA-N	C30H52O26	beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranose	828.71830	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](O)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp				reaxys	9893904;	;formula	C30H52O26
chebi:546808				alpha-D-Gal-(1->4)-D-Gal		alpha-D-galactosyl-(1->4)-D-galactose	C12H22O11	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11?,12-/m1/s1	alpha-D-Galp-(1->4)-D-Galp	alpha-(1->4)-galactobiose	GUBGYTABKSRVRQ-OEBXJAKGSA-N	alpha-Gal-(1->4)-Gal	Galalpha1-4Gal	OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	4-O-alpha-D-galactopyranosyl-D-galactopyranose	alpha-D-galactopyranosyl-(1->4)-D-galactopyranose	Galalpha1,4-Gal	342.29650				beilstein	1435332;	;pmid	19913595	12626386	17006649	8154046;	;formula	C12H22O11;	;reaxys	1435332
chebi:34102				1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene		FCTXJUPCCZHZHU-WXFCVCCESA-N	InChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(25)23-12(19(29)22-8-16(26)27)9-34-14-6-4-10-2-1-3-13(24(32)33)17(10)18(14)28/h1-4,6,11-12,14,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/t11-,12-,14?,18?/m0/s1	1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene	N[C@@H](CCC(=O)N[C@@H](CSC1C=Cc2cccc(c2C1O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O	C20H24N4O9S	496.493		chebi:16670		kegg	C14804;	;formula	C20H24N4O9S
chebi:77755				10-hydroperoxy-8E-octadecenoate		HTIQDCPWTUODDW-NTCAYCPXSA-M	10-hydroperoxy-8E-octadecenoate	C18H33O4	313.45280	InChI=1S/C18H34O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h12,15,17,21H,2-11,13-14,16H2,1H3,(H,19,20)/p-1/b15-12+	trans-10-hydroperoxyoctadec-8-enate	(8E)-10-hydroperoxyoctadec-8-enoate	CCCCCCCCC(OO)\\C=C\\CCCCCCC([O-])=O		chebi:64012	chebi:133557		pmid	17090529	21852690;	;formula	C18H33O4
chebi:111274				7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-4-one		C19H22O9	CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)O)O	394.373	HKIKAXXIWJHWLY-UHFFFAOYSA-N	InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3				lincs	LSM-22730;	;formula	C19H22O9
chebi:81100				Paeonilactone A		NODZICYHUGDVAM-IBNKKVAHSA-N	198.21580	InChI=1S/C10H14O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h5-7,13H,3-4H2,1-2H3/t5-,6-,7-,10+/m1/s1	C[C@@H]1[C@H]2CC(=O)[C@@](C)(O)C[C@H]2OC1=O	C10H14O4				kegg	C17454;	;formula	C10H14O4
chebi:65121				isopentenyl phosphate		166.11220	QMZRXYCCCYYMHF-UHFFFAOYSA-N	C5H11O4P	InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h1,3-4H2,2H3,(H2,6,7,8)	CC(=C)CCOP(O)(O)=O	isopentenyl-P	3-methylbut-3-en-1-yl dihydrogen phosphate				pdbechem	IP8;	;reaxys	1705877;	;pmid	10570138;	;formula	C5H11O4P;	;metacyc	CPD-10818
chebi:131835				5',6'-diamino-1,3'-bis(2-deoxy-beta-D-erythro-pentofuranosyl)-4',5'-dihydro[4,4'-bipyrimidine]-2,2'(1H,3'H)-dione		5',6'-diamino-1,3'-bis(2-deoxy-beta-D-erythro-pentofuranosyl)-4',5'-dihydro[4,4'-bipyrimidine]-2,2'(1H,3'H)-dione	PLZBACFKLVUOIS-ULMBHDATSA-N	454.435	C18H26N6O8	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)C3N([C@@H]4O[C@@H]([C@H](C4)O)CO)C(N=C(C3N)N)=O)CO)O	InChI=1S/C18H26N6O8/c19-14-15(24(18(30)22-16(14)20)13-4-9(28)11(6-26)32-13)7-1-2-23(17(29)21-7)12-3-8(27)10(5-25)31-12/h1-2,8-15,25-28H,3-6,19H2,(H2,20,22,30)/t8-,9-,10+,11+,12+,13+,14?,15?/m0/s1				pmid	22817898;	;formula	C18H26N6O8
chebi:90052				TG(16:1(9Z)/16:1(9Z)/18:2(9Z,12Z))[iso3]		TAG(16:1n7/16:1n7/18:2n6)	Tracylglycerol(16:1w7/16:1w7/18:2w6)	TG(16:1n7/16:1n7/18:2n6)	TG(16:1/16:1/18:2)	(2R)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate	Tracylglycerol(16:1n7/16:1n7/18:2n6)	TG(16:1w7/16:1w7/18:2w6)	Tracylglycerol(16:1/16:1/18:2)	Triacylglycerol	1-Palmitoleoyl-2-palmitoleoyl-3-linoleoyl-glycerol	TAG(50:4)	TAG(16:1/16:1/18:2)	PVMBAGXWHHZKFP-JMPJWMFJSA-N	C53H94O6	827.312	O([C@H](COC(=O)CCCCCCC/C=C\\CCCCCC)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)C(=O)CCCCCCC/C=C\\CCCCCC	TAG(16:1w7/16:1w7/18:2w6)	Tracylglycerol(50:4)	TG(50:4)	Triglyceride	InChI=1S/C53H94O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19-21,23-26,50H,4-15,17-18,22,27-49H2,1-3H3/b19-16-,23-20-,24-21-,26-25-/t50-/m1/s1		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05435;	;metacyc	Triacylglycerols;	;formula	C53H94O6;	;pmid	20671299
chebi:58658				alpha-D-galacturonate		C6H9O7	InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6-/m0/s1	193.13150	alpha-D-galacturonate	D-galacturonate	alpha-D-galactopyranuronate	AEMOLEFTQBMNLQ-BKBMJHBISA-M	O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O		chebi:33721		beilstein	5747263;	;gmelin	331607;	;formula	C6H9O7
chebi:115491				7,8-dimethyl-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-4-phenyl-3H-1,5-benzodiazepin-2-one		C23H25N3O2	375.464	ARZQAIDEAJTKDX-UHFFFAOYSA-N	CC1=CC2=C(C=C1C)N(C(=O)CC(=N2)C3=CC=CC=C3)CC(=O)N4CCCC4	InChI=1S/C23H25N3O2/c1-16-12-20-21(13-17(16)2)26(15-23(28)25-10-6-7-11-25)22(27)14-19(24-20)18-8-4-3-5-9-18/h3-5,8-9,12-13H,6-7,10-11,14-15H2,1-2H3				lincs	LSM-26948;	;formula	C23H25N3O2
chebi:18382		chebi:19012	chebi:11278	chebi:601		1-alkyl-2-arachidonyl-sn-glycero-3-phosphoethanolamine		1-organyl-2-arachidonyl-sn-glycero-3-phosphoethanolamine	C25H43NO7PR	1-Alkyl-2-arachidonyl-sn-glycero-3-phosphoethanolamine	1-Organyl-2-arachidonyl-sn-glycero-3-phosphoethanolamine	500.586	1-alkyl-2-arachidonyl-sn-glycero-3-phosphoethanolamines	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OC(CO[*])COP(O)(=O)OCCN		chebi:36712		kegg	C05210;	;formula	C25H43NO7PR
chebi:100242				N-succinimidyl 5-(3-azidopropylamino)-5-oxopentanoate		O=C(NCCCN=[N+]=[N-])CCCC(ON1C(CCC1=O)=O)=O	N-(3-azidopropyl)-5-[(2,5-dioxopyrrolidin-1-yl)oxy]-5-oxopentanamide	InChI=1S/C12H17N5O5/c13-16-15-8-2-7-14-9(18)3-1-4-12(21)22-17-10(19)5-6-11(17)20/h1-8H2,(H,14,18)	311.294	succinimidyl 5-(3-azidopropylamino)-5-oxopentanoate	C12H17N5O5	5-(3-azidopropylamino)-5-oxopentanoic acid N-hydroxysuccinimide ester	5-(3-azidopropylamino)-5-oxopentanoic acid NHS ester	BQVRKJWREPLZKE-UHFFFAOYSA-N		chebi:53165		patent	EP2452936;	;pmid	16113733	26812026;	;formula	C12H17N5O5;	;reaxys	10576806
chebi:105662				2-anilinobenzoic acid [2-(4-acetylanilino)-2-oxoethyl] ester		388.417	InChI=1S/C23H20N2O4/c1-16(26)17-11-13-19(14-12-17)25-22(27)15-29-23(28)20-9-5-6-10-21(20)24-18-7-3-2-4-8-18/h2-14,24H,15H2,1H3,(H,25,27)	AAJIOFUVLXKEJB-UHFFFAOYSA-N	CC(=O)C1=CC=C(C=C1)NC(=O)COC(=O)C2=CC=CC=C2NC3=CC=CC=C3	C23H20N2O4		chebi:76224		lincs	LSM-17025;	;formula	C23H20N2O4
chebi:73162				paclobutrazol		C15H20ClN3O	RMOGWMIKYWRTKW-UONOGXRCSA-N	293.79200	InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m0/s1	CC(C)(C)[C@H](O)[C@H](Cc1ccc(Cl)cc1)n1cncn1	(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol		chebi:35681		wikipedia	Paclobutrazol;	;kegg	C18479;	;formula	C15H20ClN3O;	;cas	66346-05-2	76738-62-0;	;patent	WO2006018266;	;pmid	22886453	23252595	22302427	22410213	2223832	23202249	22789407	23333969;	;metacyc	CPD-6970;	;reaxys	5041783
chebi:121942				6-methyl-2-phenyl-N-(1-phenylethylideneamino)-5-prop-2-enyl-4-pyrimidinamine		InChI=1S/C22H22N4/c1-4-11-20-17(3)23-21(19-14-9-6-10-15-19)24-22(20)26-25-16(2)18-12-7-5-8-13-18/h4-10,12-15H,1,11H2,2-3H3,(H,23,24,26)	CWZHXNXJIFCDGG-UHFFFAOYSA-N	342.438	CC1=C(C(=NC(=N1)C2=CC=CC=C2)NN=C(C)C3=CC=CC=C3)CC=C	C22H22N4				lincs	LSM-33385;	;formula	C22H22N4
chebi:70493				(-)-Alstolucine B, (rel)-		[H][C@]1(CN2CC[C@@]34C(Nc5ccccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])C(C)=O	DHAOEWPYRANXCZ-SFZJTNDWSA-N	C20H22N2O3	338.40030	InChI=1S/C20H22N2O3/c1-11(23)13-10-22-8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)25-2)12(13)9-16(20)22/h3-6,12-13,16,21H,7-10H2,1-2H3/t12-,13-,16-,20+/m0/s1		chebi:25248		pmid	21043460;	;formula	C20H22N2O3
chebi:112417				N-(2-furanylmethylideneamino)-3-phenyl-1H-pyrazole-5-carboxamide		InChI=1S/C15H12N4O2/c20-15(19-16-10-12-7-4-8-21-12)14-9-13(17-18-14)11-5-2-1-3-6-11/h1-10H,(H,17,18)(H,19,20)	C15H12N4O2	OPUHZCUNJBCESL-UHFFFAOYSA-N	280.282	C1=CC=C(C=C1)C2=NNC(=C2)C(=O)NN=CC3=CC=CO3				lincs	LSM-23829;	;formula	C15H12N4O2
chebi:86752				lignin cw compound-2059		InChI=1S/C50H56O16/c1-29(51)59-21-11-12-33-13-17-39(41(22-33)55-7)65-45(26-60-30(2)52)46(34-14-18-37(63-31(3)53)42(23-34)56-8)66-40-20-16-36(25-44(40)58-10)48-50(6)28-61-47(49(50,5)27-62-48)35-15-19-38(64-32(4)54)43(24-35)57-9/h11-20,22-25,45-48H,21,26-28H2,1-10H3/b12-11+/t45-,46+,47-,48-,49-,50-/m0/s1	HSJQICBMRHVBPD-QGNFGPBLSA-N	CC(=O)OC/C=C/C=1C=CC(=C(C1)OC)O[C@@H](COC(C)=O)[C@@H](C=2C=CC(=C(C2)OC)OC(C)=O)OC=3C=CC(=CC3OC)[C@H]4[C@]5(C)CO[C@@H](C=6C=CC(=C(C6)OC)OC(C)=O)[C@]5(C)CO4	C50H56O16	912.356835712				formula	C50H56O16
chebi:6091				Jodrellin A		Jodrellin A	InChI=1S/C24H32O8/c1-12-7-19(29-13(2)25)24-17(22(12,4)18-8-15-5-6-27-20(15)32-18)9-16(10-23(24)11-28-23)31-21(24)30-14(3)26/h5-6,12,15-21H,7-11H2,1-4H3/t12-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24?/m1/s1	C[C@@H]1C[C@H](OC(C)=O)C23[C@@H](OC(C)=O)O[C@H](C[C@@H]2[C@@]1(C)C1C[C@H]2C=CO[C@H]2O1)C[C@]31CO1	C22H30O6	CEUOLEQPGHORRY-HKIGURNISA-N	448.507				cas	124901-80-0;	;kegg	C09121;	;knapsack	C00003447;	;formula	C22H30O6
chebi:79875				5alpha-Androstan-17beta-ol propionate		C22H36O2	LBGCQMWKTKHISP-WZYQIZRJSA-N	InChI=1S/C22H36O2/c1-4-20(23)24-19-11-10-17-16-9-8-15-7-5-6-13-21(15,2)18(16)12-14-22(17,19)3/h15-19H,4-14H2,1-3H3/t15-,16+,17+,18+,19+,21+,22+/m1/s1	332.52000	CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C				kegg	C15373;	;formula	C22H36O2
chebi:98692				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(5-pyrimidinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C24H33N5O4/c1-16-11-29(12-19-9-25-15-26-10-19)17(2)14-33-22-8-20(27-18(3)30)6-7-21(22)24(31)28(4)13-23(16)32-5/h6-10,15-17,23H,11-14H2,1-5H3,(H,27,30)/t16-,17+,23+/m1/s1	UHUINQXCHIPGNT-DGGJZMOXSA-N	C24H33N5O4	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3	455.551		chebi:24995		lincs	LSM-10071;	;formula	C24H33N5O4
chebi:87042				seldomycin 5		HJKXMQLJTKUBMG-BAOVJYBRSA-N	CO[C@@H]1CO[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)C[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@H]1N	450.53030	C18H38N6O7	InChI=1S/C18H38N6O7/c1-27-10-5-28-17(13(24)12(10)23)30-15-7(20)3-8(21)16(14(15)26)31-18-11(22)9(25)2-6(4-19)29-18/h6-18,25-26H,2-5,19-24H2,1H3/t6-,7+,8-,9-,10+,11+,12-,13+,14+,15-,16+,17+,18+/m0/s1	(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2,3-diamino-2,3-dideoxy-4-O-methyl-alpha-D-xylopyranosyl)oxy]-2-hydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-alpha-D-xylo-hexopyranoside				cas	75635-18-6;	;patent	US4189569;	;pmid	838631;	;formula	C18H38N6O7
chebi:406059				cerivastatin(1-)		458.54230	(3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate	C26H33FNO5	cerivastatin anion	SEERZIQQUAZTOL-ANMDKAQQSA-M	InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/p-1/b11-10+/t19-,20-/m1/s1	COCc1c(nc(C(C)C)c(\\C=C\\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C		chebi:36059		beilstein	8457739;	;pmid	15686906;	;formula	C26H33FNO5
chebi:34516				9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione		C21H29FO6	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO	InChI=1S/C21H29FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h7,13-16,23,25-26,28H,3-6,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1	SXQQMCLQCSKJNC-OBYCQNJPSA-N	9alpha-Fluoro-16alpha-hydroxyhydrocortisone	9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione	396.451				cas	337-02-0;	;kegg	C14638;	;formula	C21H29FO6
chebi:80588				7-Oxoheptanoic acid		C7H12O3	144.16840	7-Ketoheptanoic acid	InChI=1S/C7H12O3/c8-6-4-2-1-3-5-7(9)10/h6H,1-5H2,(H,9,10)	OC(=O)CCCCCC=O	OOFMTFUTWFAVGC-UHFFFAOYSA-N		chebi:59554		kegg	C16590;	;formula	C7H12O3
chebi:90734				glycyl-L-phenylalanine 2-naphthylamide		Gly-phe-naphthylamide	C21H21N3O2	YABDXPBHLDPMOA-IBGZPJMESA-N	Gly-Phe 2-naphthylamide	Glycylphenylalanine 2-naphthylamide	347.411	InChI=1S/C21H21N3O2/c22-14-20(25)24-19(12-15-6-2-1-3-7-15)21(26)23-18-11-10-16-8-4-5-9-17(16)13-18/h1-11,13,19H,12,14,22H2,(H,23,26)(H,24,25)/t19-/m0/s1	Gly-L-Phe 2-naphthylamide	C(=O)(CN)N[C@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)CC=3C=CC=CC3		chebi:46761	chebi:88330		cas	21438-66-4;	;reaxys	5127787;	;formula	C21H21N3O2
chebi:61041				2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucosyl)-beta-D-galactose		InChI=1S/C14H25NO14S/c1-4(17)15-7-12(9(19)5(2-16)27-13(7)22)29-14-11(21)10(20)8(18)6(28-14)3-26-30(23,24)25/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25)/p-1/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14+/m1/s1	462.40400	2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucopyranosyl)-beta-D-galactopyranose	ZSSIKYJYLIRCAK-UHDFQWBXSA-M	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O	C14H24NO14S	6-O-sulfonato-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose		chebi:58958		formula	C14H24NO14S
chebi:132736				N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alanine		C23H37NO5	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoyl]-L-alanine	HEDNIHSKHKFUON-RTYQQCFVSA-N	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-L-alanine	C(=C/[C@H](C/C=C\\CCCCC)OO)\\C=C/C/C=C\\CCCC(=O)N[C@H](C(O)=O)C	N-[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]-L-alanine	N-[12-(S)-HPETE]-Ala	407.544	N-[12-(S)-HPETE]-alanine	InChI=1S/C23H37NO5/c1-3-4-5-6-11-14-17-21(29-28)18-15-12-9-7-8-10-13-16-19-22(25)24-20(2)23(26)27/h8-12,14-15,18,20-21,28H,3-7,13,16-17,19H2,1-2H3,(H,24,25)(H,26,27)/b10-8-,12-9-,14-11-,18-15+/t20-,21-/m0/s1	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoyl]alanine		chebi:61051	chebi:83946	chebi:29348		pmid	17493578;	;formula	C23H37NO5
chebi:107040				N'-[5-(3,4-dimethylanilino)-1H-1,2,4-triazol-3-yl]-N-hydroxymethanimidamide		C11H14N6O	HGMITDLLYGNSTP-UHFFFAOYSA-N	InChI=1S/C11H14N6O/c1-7-3-4-9(5-8(7)2)14-11-15-10(16-17-11)12-6-13-18/h3-6,18H,1-2H3,(H3,12,13,14,15,16,17)	CC1=C(C=C(C=C1)NC2=NC(=NN2)N=CNO)C	246.269				lincs	LSM-18394;	;formula	C11H14N6O
chebi:53609				O-(N-acetyl-alpha-D-galactosaminyl)-L-threonine		3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-threonine	322.31170	InChI=1S/C12H22N2O8/c1-4(7(13)11(19)20)21-12-8(14-5(2)16)10(18)9(17)6(3-15)22-12/h4,6-10,12,15,17-18H,3,13H2,1-2H3,(H,14,16)(H,19,20)/t4-,6-,7+,8-,9+,10-,12+/m1/s1	GalNAc(alpha1->O)Thr	C12H22N2O8	O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-threonine	KUIFHYPNNRVEKZ-VIJRYAKMSA-N	C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](N)C(O)=O		chebi:83822		pmid	21080675;	;formula	C12H22N2O8
chebi:64798				gamma-muurolene		204.35110	(1S,4aS,8aR)-1-isopropyl-7-methyl-4-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene	WRHGORWNJGOVQY-ZNMIVQPWSA-N	[H][C@@]12C=C(C)CC[C@]1([H])C(=C)CC[C@H]2C(C)C	(1S,4aS,8aR)-7-methyl-4-methylene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15-/m0/s1	gamma-muurolene	C15H24				metacyc	CPD-8791;	;pmid	19731610	19325517	19768997	21516661	20218292	19370885	20673178	21776837	20614838	20839639	18293438	22312746;	;formula	C15H24;	;reaxys	2044551
chebi:85060				N-(tert-butyldimethylsilyl)-N-methyltrifluoroacetamide		QRKUHYFDBWGLHJ-UHFFFAOYSA-N	N-methyl-N-(t-butyldimethylsilyl)trifluoroacetamide	N-methyl-N-(tert-butyldimethylsilyl)trifluoroacetamide	N-[tert-butyl(dimethyl)silyl]-2,2,2-trifluoro-N-methylacetamide	C9H18F3NOSi	CN(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C	N-(t-butyldimethylsilyl)-N-methyltrifluoroacetamide	241.32600	InChI=1S/C9H18F3NOSi/c1-8(2,3)15(5,6)13(4)7(14)9(10,11)12/h1-6H3		chebi:29347		cas	77377-52-7;	;reaxys	3606546;	;formula	C9H18F3NOSi
chebi:122380				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3-oxanyl]-4-oxanecarboxamide		BGYIYMFDHNUKRK-MELADBBJSA-N	383.464	C17H25N3O5S	C1C[C@@H]([C@H](O[C@@H]1CC(=O)NC2=NC=CS2)CO)NC(=O)C3CCOCC3	InChI=1S/C17H25N3O5S/c21-10-14-13(19-16(23)11-3-6-24-7-4-11)2-1-12(25-14)9-15(22)20-17-18-5-8-26-17/h5,8,11-14,21H,1-4,6-7,9-10H2,(H,19,23)(H,18,20,22)/t12-,13-,14+/m0/s1				lincs	LSM-33823;	;formula	C17H25N3O5S
chebi:67178				UDP-N,N'-diacetylbacillosamine		InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/t7-,10-,12-,13-,14-,15+,16-,17-,18-/m1/s1	uridine 5'-{3-[2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranosyl] dihydrogen diphosphate}	KCAODEOZHCZEBC-TUHJILAWSA-N	UDP-diNAcBac	632.40620	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O	C19H30N4O16P2	UDP-2,4-Diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose		chebi:35262		kegg	C20357;	;pmid	17087520	21542610;	;formula	C19H30N4O16P2;	;reaxys	18560559
chebi:59629				N-ethylsuccinimide-mycothiol conjugate		CCN1C(=O)CC(SC[C@H](NC(C)=O)C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)C1=O	611.61700	C23H37N3O14S	1-O-(2-{[N-acetyl-S-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol	InChI=1S/C23H37N3O14S/c1-3-26-11(29)4-10(22(26)38)41-6-8(24-7(2)28)21(37)25-12-14(31)13(30)9(5-27)39-23(12)40-20-18(35)16(33)15(32)17(34)19(20)36/h8-10,12-20,23,27,30-36H,3-6H2,1-2H3,(H,24,28)(H,25,37)/t8-,9+,10?,12+,13+,14+,15-,16-,17+,18+,19+,20-,23+/m0/s1	(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-{[N-acetyl-S-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranoside	YFFJOSWPXOIETK-UQQPXVIBSA-N		chebi:59633		pmid	18772286;	;formula	C23H37N3O14S
chebi:102151				2-[(3R,6aS,8R,10aS)-1-[(3,5-dichlorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide		C21H28Cl2N2O6	COCCNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2C(=O)C3=CC(=CC(=C3)Cl)Cl)O	InChI=1S/C21H28Cl2N2O6/c1-29-5-4-24-20(27)9-17-2-3-18-19(31-17)12-30-11-16(26)10-25(18)21(28)13-6-14(22)8-15(23)7-13/h6-8,16-19,26H,2-5,9-12H2,1H3,(H,24,27)/t16-,17-,18+,19-/m1/s1	475.364	GXFSXISHSMAVNQ-AKHDSKFASA-N				lincs	LSM-13510;	;formula	C21H28Cl2N2O6
chebi:79434				3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one		InChI=1S/C17H23NO3/c1-4-11-10-18-6-5-12-7-16(20-2)17(21-3)8-13(12)14(18)9-15(11)19/h7-8,11,14H,4-6,9-10H2,1-3H3	CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1=O	C17H23NO3	289.36940	BOBCQOOZINHVMK-UHFFFAOYSA-N				kegg	C14908;	;formula	C17H23NO3
chebi:59519				L-glycero-alpha-D-manno-Hepp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->3)-L-glycero-alpha-D-manno-Hepp-(1->5)-alpha-Kdo		L-glycero-alpha-D-manno-Hep-(1->2)-L-glycero-alpha-D-manno-Hep-(1->3)-L-glycero-alpha-D-manno-Hep-(1->5)-alpha-Kdo	[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O)[C@@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	814.69170	C29H50O26	InChI=1S/C29H50O26/c30-2-7(35)18-12(40)11(39)15(43)25(49-18)54-24-14(42)13(41)19(8(36)3-31)51-27(24)53-23-16(44)20(9(37)4-32)50-26(17(23)45)52-21-6(34)1-29(48,28(46)47)55-22(21)10(38)5-33/h6-27,30-45,48H,1-5H2,(H,46,47)/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19-,20-,21-,22-,23+,24+,25-,26-,27-,29-/m1/s1	L-glycero-alpha-D-manno-heptosyl-(1->2)-L-glycero-alpha-D-manno-heptosyl-(1->3)-L-glycero-alpha-D-manno-heptosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulosonic acid	L-glycero-alpha-D-manno-heptopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	L-alpha-D-Hep-(1->2)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-alpha-Kdo	IDUJFTFGRZHHJN-DUAQSXFSSA-N	Hepalpha1-2Hepalpha1-2Hepalpha1-5Kdoalpha				pmid	7543887;	;formula	C29H50O26
chebi:77277				1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate		1-octadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	945.10230	1-stearoyl-2-oleoyl-phosphatidylinositol 4-phosphate	HGTWQOJDTOGJCZ-OWWMKGAESA-N	InChI=1S/C45H86O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)44(41(49)43(45)51)60-62(52,53)54/h18,20,37,40-45,48-51H,3-17,19,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b20-18-/t37-,40-,41+,42-,43-,44+,45+/m1/s1	(2R)-1-[(hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)propan-2-yl (9Z)-octadec-9-enoate	C45H86O16P2		chebi:17526		formula	C45H86O16P2
chebi:53209				tetrapropylammonium perruthenate		N,N,N-tripropylpropan-1-aminium oxido(trioxo)ruthenium	C12H28NO4Ru	InChI=1S/C12H28N.4O.Ru/c1-5-9-13(10-6-2,11-7-3)12-8-4;;;;;/h5-12H2,1-4H3;;;;;/q+1;;;;-1;	NQSIKKSFBQCBSI-UHFFFAOYSA-N	351.43000	Tetrapropylammonium perruthenate	TPAP	TPAPR	[O-][Ru](=O)(=O)=O.CCC[N+](CCC)(CCC)CCC				cas	114615-82-6;	;gmelin	213564;	;formula	C12H28NO4Ru
chebi:15509		chebi:1279	chebi:12836	chebi:12700	chebi:19779		2-succinylbenzoyl-CoA		2-Succinylbenzoyl-coenzyme A	AVOVYFCDODUXLY-HSJNEKGZSA-N	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1C(=O)CCC(O)=O	o-Succinylbenzoyl-CoA	2-(3'-carboxypropionyl)benzoyl-CoA	InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-10-9-21(41)34-11-12-63-31(47)18-6-4-3-5-17(18)19(40)7-8-22(42)43)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(44)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,44-45H,7-14H2,1-2H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t20-,24-,25-,26+,30-/m1/s1	971.71422	2-(3'-carboxypropionyl)benzoyl-coenzyme A	Succinylbenzoyl-CoA	C32H44N7O20P3S	S-[2-(3-carboxypropanoyl)benzoyl]-coenzyme A	2-Succinylbenzoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[2-(3-carboxypropanoyl)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	ortho-Succinylbenzoyl-coa	Coenzyme A, S-(2-(3-carboxy-1-oxopropyl)benzoate)		chebi:22736		cas	72471-59-1;	;kegg	C03160;	;pmid	18208520	18973344	12615349	8626063	8955296	500558;	;formula	C32H44N7O20P3S
chebi:64073				exendin-4		InChI=1S/C184H282N50O60S/c1-16-94(10)147(178(289)213-114(52-58-144(257)258)163(274)218-121(73-101-77-195-105-39-24-23-38-103(101)105)168(279)215-116(68-90(2)3)165(276)205-107(41-26-28-61-186)158(269)219-122(75-134(189)243)154(265)198-79-135(244)196-83-139(248)231-63-30-43-129(231)175(286)225-127(87-238)174(285)223-125(85-236)155(266)200-80-136(245)202-96(12)181(292)233-65-32-45-131(233)183(294)234-66-33-46-132(234)182(293)232-64-31-44-130(232)176(287)222-124(84-235)150(190)261)229-170(281)119(71-99-34-19-17-20-35-99)217-166(277)117(69-91(4)5)214-159(270)108(42-29-62-194-184(191)192)212-177(288)146(93(8)9)228-151(262)95(11)203-156(267)111(49-55-141(251)252)208-161(272)112(50-56-142(253)254)209-162(273)113(51-57-143(255)256)210-164(275)115(59-67-295-15)211-160(271)110(47-53-133(188)242)207-157(268)106(40-25-27-60-185)206-172(283)126(86-237)224-167(278)118(70-92(6)7)216-169(280)123(76-145(259)260)220-173(284)128(88-239)226-180(291)149(98(14)241)230-171(282)120(72-100-36-21-18-22-37-100)221-179(290)148(97(13)240)227-138(247)82-199-153(264)109(48-54-140(249)250)204-137(246)81-197-152(263)104(187)74-102-78-193-89-201-102/h17-24,34-39,77-78,89-98,104,106-132,146-149,195,235-241H,16,25-33,40-76,79-88,185-187H2,1-15H3,(H2,188,242)(H2,189,243)(H2,190,261)(H,193,201)(H,196,244)(H,197,263)(H,198,265)(H,199,264)(H,200,266)(H,202,245)(H,203,267)(H,204,246)(H,205,276)(H,206,283)(H,207,268)(H,208,272)(H,209,273)(H,210,275)(H,211,271)(H,212,288)(H,213,289)(H,214,270)(H,215,279)(H,216,280)(H,217,277)(H,218,274)(H,219,269)(H,220,284)(H,221,290)(H,222,287)(H,223,285)(H,224,278)(H,225,286)(H,226,291)(H,227,247)(H,228,262)(H,229,281)(H,230,282)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H4,191,192,194)/t94?,95-,96-,97?,98?,104-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,146-,147-,148-,149-/m0/s1	Heloderma suspectum gila monster exendin-4	CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)O)C(C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O	exendin-4	L-histidylglycyl-L-alpha-glutamylglycyl-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-L-alpha-aspartyl-L-leucyl-L-seryl-L-lysyl-L-glutaminyl-L-methionyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alanyl-L-valyl-L-arginyl-L-leucyl-L-phenylalanyl-L-isoleucyl-L-alpha-glutamyl-L-tryptophyl-L-leucyl-L-lysyl-L-asparaginylglycylglycyl-L-prolyl-L-seryl-L-serylglycyl-L-alanyl-L-prolyl-L-prolyl-L-prolyl-L-serinamide	Ex4	4186.57200	C184H282N50O60S	exenatide	exenatida	HTQBXNHDCUEHJF-URRANESESA-N	Exendin 4	exenatidum	His-Gly-Glu-Gly-Thr-Phe-Thr-Ser-Asp-Leu-Ser-Lys-Gln-Met-Glu-Glu-Glu-Ala-Val-Arg-Leu-Phe-Ile-Glu-Trp-Leu-Lys-Asn-Gly-Gly-Pro-Ser-Ser-Gly-Ala-Pro-Pro-Pro-Ser-NH2		chebi:15841		wikipedia	Exenatide;	;kegg	D04121	C15894;	;formula	C184H282N50O60S;	;cas	141758-74-9;	;patent	EP1908778;	;pmid	22363635	22356440	20404826	17053883	14565957	22310470	16353670	22384126	22338110	1313797	12364473	20149450	22334721;	;reaxys	9040649
chebi:51023				1,5-dihydro-4H-imidazol-4-one		C3H4N2O	CAAMSDWKXXPUJR-UHFFFAOYSA-N	InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6)	1,5-dihydro-4H-imidazol-4-one	84.07674	Imidazol-4-one	4-Imidazolone	O=C1CNC=N1				beilstein	4954911;	;kegg	C06195;	;formula	C3H4N2O
chebi:68490				alkyl,acyl-sn-glycero-3-phospho-L-serine(1-)		C6H11NO8PR2	acyl,alkyl-sn-glycero-3-phosphoserine	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	acyl,alkyl-sn-glycero-3-phosphoserine(1-)	alkyl,acyl-sn-glycero-3-phospho-L-serine(1-)		chebi:78225	chebi:62643		formula	C6H11NO8PR2
chebi:49171				Cys-tRNA(Pro)		L-cysteinyl-tRNA(Pro)	RC3H6NOS		chebi:2651		formula	RC3H6NOS
chebi:94354				[methyl-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]amino]-oxidoazanium		C8H17N3O7	267.237	CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O)[NH2+][O-]	InChI=1S/C8H17N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2,10H2,1H3,(H,9,16)/t3-,4-,5-,6-,7?/m1/s1	BKWHZSFINQBEQH-YDEIVXIUSA-N				lincs	LSM-5014;	;formula	C8H17N3O7
chebi:121593				N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-[(3-methyl-1-piperidinyl)sulfonyl]benzamide		InChI=1S/C18H22N4O4S/c1-12-3-2-10-22(11-12)27(24,25)15-8-6-13(7-9-15)16(23)19-18-21-20-17(26-18)14-4-5-14/h6-9,12,14H,2-5,10-11H2,1H3,(H,19,21,23)	C18H22N4O4S	CC1CCCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=NN=C(O3)C4CC4	DMTOVZGFTXTIIC-UHFFFAOYSA-N	390.458		chebi:35358		lincs	LSM-33036;	;formula	C18H22N4O4S
chebi:121753				2-chloro-1-[1-(2-furanylmethyl)-2,5-dimethyl-3-pyrrolyl]ethanone		251.709	CC1=CC(=C(N1CC2=CC=CO2)C)C(=O)CCl	InChI=1S/C13H14ClNO2/c1-9-6-12(13(16)7-14)10(2)15(9)8-11-4-3-5-17-11/h3-6H,7-8H2,1-2H3	C13H14ClNO2	FESSGZXDFUKCDD-UHFFFAOYSA-N		chebi:76224		lincs	LSM-33196;	;formula	C13H14ClNO2
chebi:74935				methyl (2E)-1,3-benzothiazol-2(3H)-ylidene(cyano)acetate		COC(=O)C(\\C#N)=C1/Nc2ccccc2S1	methyl (2E)-1,3-benzothiazol-2(3H)-ylidene(cyano)acetate	methyl (2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate	InChI=1S/C11H8N2O2S/c1-15-11(14)7(6-12)10-13-8-4-2-3-5-9(8)16-10/h2-5,13H,1H3/b10-7+	C11H8N2O2S	SEIUOPPGQAMYGB-JXMROGBWSA-N	AC1NRZ8N	232.25800		chebi:18379	chebi:25248		reaxys	3552564;	;formula	C11H8N2O2S
chebi:63017				sodium L-tartrate		(R-(R*,R*))-2,3-dihydroxybutanedioic acid, disodium salt	Disodium L-(+)-tartrate	C4H4Na2O6	Sodium L-(+)-tartrate	disodium (R-(R*,R*))-2,3-dihydroxybutanedioate	[Na+].[Na+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O	HELHAJAZNSDZJO-OLXYHTOASA-L	disodium tartrate	194.05050	Tartaric acid, disodium salt	Disodium salt of L-(+)-tartaric acid	InChI=1S/C4H6O6.2Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2/t1-,2-;;/m1../s1	Bisodium tartrate	disodium (2R,3R)-2,3-dihydroxybutanedioate	Sodium tartrate				cas	868-18-8;	;patent	CN101643409;	;wikipedia	Sodium_tartrate;	;reaxys	5319817;	;formula	C4H4Na2O6
chebi:112149				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		483.561	LUHNOTAECPFVLC-DRSNIGMVSA-N	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=NC=CN=C3)C)OC)C	C25H33N5O5	InChI=1S/C25H33N5O5/c1-6-23(31)28-18-7-8-19-21(11-18)35-15-17(3)30(25(33)20-12-26-9-10-27-20)13-16(2)22(34-5)14-29(4)24(19)32/h7-12,16-17,22H,6,13-15H2,1-5H3,(H,28,31)/t16-,17-,22-/m1/s1		chebi:24995		lincs	LSM-23561;	;formula	C25H33N5O5
chebi:119320				LSM-30769		InChI=1S/C33H38N4O4/c1-22-18-37(23(2)20-38)32(39)31-30(27-16-10-11-17-28(27)36(31)4)26-15-9-8-12-24(26)21-41-29(22)19-35(3)33(40)34-25-13-6-5-7-14-25/h5-17,22-23,29,38H,18-21H2,1-4H3,(H,34,40)/t22-,23-,29-/m0/s1	HMXYYXXTDVGKHF-BOSRLCDASA-N	C33H38N4O4	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	554.680		chebi:46867		lincs	LSM-30769;	;formula	C33H38N4O4
chebi:91834				4-methyl-3-[[1-oxo-2-(propylamino)propyl]amino]-2-thiophenecarboxylic acid methyl ester		284.376	QTGIAADRBBLJGA-UHFFFAOYSA-N	C13H20N2O3S	InChI=1S/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16)	CCCNC(C)C(=O)NC1=C(SC=C1C)C(=O)OC		chebi:48436		lincs	LSM-1750;	;formula	C13H20N2O3S
chebi:116527				6-methyl-2-[4-(1-piperidinylsulfonyl)phenyl]imidazo[1,2-a]pyridine		CC1=CN2C=C(N=C2C=C1)C3=CC=C(C=C3)S(=O)(=O)N4CCCCC4	C19H21N3O2S	MQSQEXCUZALYQZ-UHFFFAOYSA-N	InChI=1S/C19H21N3O2S/c1-15-5-10-19-20-18(14-21(19)13-15)16-6-8-17(9-7-16)25(23,24)22-11-3-2-4-12-22/h5-10,13-14H,2-4,11-12H2,1H3	355.456				lincs	LSM-27981;	;formula	C19H21N3O2S
chebi:132708				N-arachidonoyl-L-alanine		N-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]-L-alanine	N-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]alanine	C(CCC)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(N[C@H](C(O)=O)C)=O	InChI=1S/C23H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24-21(2)23(26)27/h7-8,10-11,13-14,16-17,21H,3-6,9,12,15,18-20H2,1-2H3,(H,24,25)(H,26,27)/b8-7-,11-10-,14-13-,17-16-/t21-/m0/s1	N-arachidonoylalanine	375.546	N-[(5Z,8Z,11Z,14Z)-icosatetraenoyl]alanine	N-[(5Z,8Z,11Z,14Z)-icosatetraenoyl]-L-alanine	C23H37NO3	ZECSOKFEQQDUCP-GDYZQIPQSA-N	N-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-L-alanine		chebi:83946	chebi:29348		pmid	14715265	27411387;	;formula	C23H37NO3;	;reaxys	11115229
chebi:36202				all-cis-icosa-5,8,14-trienoic acid		(5Z,8Z,14Z)-icosa-5,8,14-trienoic acid	cis,cis,cis-5,8,14-eicosatrienoic acid	all-cis-eicosa-5,8,14-trienoic acid	CCCCC\\C=C/CCCC\\C=C/C\\C=C/CCCC(O)=O	306.48276	eicosa-5Z,8Z,14Z-trienoic acid	all-cis-5,8,14-eicosatrienoic acid	20:3, n-6,12,15 all-cis	all-cis-Eicosa-5,8,14-triensaeure	5c,8c,14c-Eicosatriensaeure	C20H34O2	MZHLWKPZCXLYSL-IJJPYCETSA-N	C20:3, n-6,12,15 all-cis	InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,12-13,15-16H,2-5,8-11,14,17-19H2,1H3,(H,21,22)/b7-6-,13-12-,16-15-	all-cis-5,8,14-icosatrienoic acid		chebi:36036		formula	C20H34O2
chebi:16368		chebi:12218	chebi:2199	chebi:20730		6-hydroxymellein		(R)-6-hydroxymellein	(R)-3,4-dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one	DHLPMLVSBRRUGA-RXMQYKEDSA-N	[H][C@@]1(C)Cc2cc(O)cc(O)c2C(=O)O1	C10H10O4	(3R)-3,4-dihydro-6,8-dihydroxy-3-methyl-isocoumarin	(R)-(-)-6-hydroxymellein	InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1	194.18400	(-)-6-hydroxymellein	3,4-Dihydro-6,8-dihydroxy-3-methylisocoumarin	6-Hydroxymellein	(3R)-6,8-dihydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one	6,8-Dihydroxy-3-methyl-3,4-dihydroisocoumarin				kegg	C02379;	;formula	C10H10O4;	;cas	70901-60-9;	;pmid	7706125;	;knapsack	C00000554;	;reaxys	3544385
chebi:68392				24-methylene-19-norcholesta-1,3,5(10)-trien-3-ol		[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCc4cc(O)ccc4[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C	InChI=1S/C27H40O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h9,11,16-17,19,23-26,28H,3,6-8,10,12-15H2,1-2,4-5H3/t19-,23-,24-,25-,26+,27-/m1/s1	(17beta)-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]estra-1,3,5(10)-trien-3-ol	WURDLURTNDQONP-WQGNMAKJSA-N	380.60590	C27H40O				reaxys	21306708;	;formula	C27H40O;	;pmid	21192715
chebi:90968				3-vinyl-bacteriochlorophyllide d(1-)		C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]753)CC(C8C6*)=O)C(=C4C)C*)C(=C2C)C=C	525.861	a 3-vinyl-bacteriochlorophyllide d	C31H25MgN4O3R2		chebi:35757		pmid	26331578;	;formula	C31H25MgN4O3R2
chebi:94103				LSM-4709		408.453	ORBXXOSCLKRHMA-UHFFFAOYSA-N	InChI=1S/C25H20N4O2/c1-17-23(25(31)29(28(17)2)22-10-4-3-5-11-22)27-24(30)21(16-26)15-18-12-13-19-8-6-7-9-20(19)14-18/h3-15H,1-2H3,(H,27,30)	C25H20N4O2	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(=CC3=CC4=CC=CC=C4C=C3)C#N		chebi:23247		lincs	LSM-4709;	;formula	C25H20N4O2
chebi:101588				(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		CCCNC(=O)C1=NC(=C2[C@H](N(CC2=C1)[S@](=O)C(C)(C)C)CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)F	C29H34FN3O3S	InChI=1S/C29H34FN3O3S/c1-5-13-31-28(35)24-17-22-18-33(37(36)29(2,3)4)25(12-14-34)26(22)27(32-24)21-10-6-8-19(15-21)20-9-7-11-23(30)16-20/h6-11,15-17,25,34H,5,12-14,18H2,1-4H3,(H,31,35)/t25-,37-/m1/s1	FSCHPCZBUZXFPL-TWEZTRHFSA-N	523.664				lincs	LSM-12951;	;formula	C29H34FN3O3S
chebi:109767				3-hydroxy-2,2-diphenylpropanoic acid		C15H14O3	242.270	C1=CC=C(C=C1)C(CO)(C2=CC=CC=C2)C(=O)O	XENQGGFBIYOFES-UHFFFAOYSA-N	InChI=1S/C15H14O3/c16-11-15(14(17)18,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,16H,11H2,(H,17,18)				lincs	LSM-21195;	;formula	C15H14O3
chebi:68233				(Z)-3-butylidenephthalide		(3Z)-3-butylidene-2-benzofuran-1(3H)-one	C12H12O2	InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8-	Butylidenephthalide	WMBOCUXXNSOQHM-FLIBITNWSA-N	CCC\\C=C1/OC(=O)c2ccccc12	188.22250		chebi:37581		cas	551-08-6;	;kegg	C16924;	;pmid	22506278	20879744	23400915	21553143	23770345;	;formula	C12H12O2;	;reaxys	4231353
chebi:83775				1,2-dioleoyl-sn-glycerol-3-phosphate		700.96590	Phosphatidic acid(18:1omega9/18:1omega9)	PA(18:1n9/18:1n9)	Phosphatidic acid(36:2)	PA(36:2)	C39H73O8P	(2R)-3-(phosphonooxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate	MHUWZNTUIIFHAS-DSSVUWSHSA-N	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	PA(18:1omega9/18:1omega9)	Phosphatidic acid(18:1n9/18:1n9)	PA(18:1(9Z)/18:1(9Z))	Phosphatidic acid(18:1/18:1)	1-18:1-2-18:1-phosphatidic acid	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phosphate	InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)/b19-17-,20-18-/t37-/m1/s1	PA(18:1/18:1)		chebi:75109	chebi:60427		metacyc	CPD-8268;	;hmdb	HMDB07865;	;reaxys	1718367;	;formula	C39H73O8P;	;lipid_maps_instance	LMGP10010962
chebi:90264				L-3-sulfolactaldehyde		OS(C[C@H](C(=O)[H])O)(=O)=O	GVEIZEMJOBQMCQ-VKHMYHEASA-N	C3H6O5S	InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h1,3,5H,2H2,(H,6,7,8)/t3-/m0/s1	154.143	(2S)-3-sulfolactaldehyde	(2S)-2-hydroxy-3-oxopropane-1-sulfonic acid	(S)-3-sulfolactaldehyde		chebi:77265		metacyc	CPD-18718;	;formula	C3H6O5S
chebi:73926				3alpha,12alpha-dihydroxy-5beta-chol-6-en-24-oic acid		LNOFKAWCANXKAC-LLQZFEROSA-N	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C=C2)[C@H](C)CCC(O)=O	C24H38O4	(3alpha,5beta,12alpha)-3,12-dihydroxychol-6-en-24-oic acid	InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,14-21,25-26H,4,7-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1	390.55610		chebi:23775	chebi:3098		kegg	C11637;	;reaxys	2708531;	;formula	C24H38O4;	;lipid_maps_instance	LMST04010220
chebi:109203				3-(2-furanylmethyl)-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile		COC1=CC=C(C=C1)C2CC(=O)N3CN(CSC3=C2C#N)CC4=CC=CO4	InChI=1S/C20H19N3O3S/c1-25-15-6-4-14(5-7-15)17-9-19(24)23-12-22(11-16-3-2-8-26-16)13-27-20(23)18(17)10-21/h2-8,17H,9,11-13H2,1H3	381.450	C20H19N3O3S	AJHNSIOCFMVBSS-UHFFFAOYSA-N		chebi:51683		lincs	LSM-20600;	;formula	C20H19N3O3S
chebi:71994				alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		InChI=1S/C59H98N4O44/c1-14(70)60-27-18(74)5-59(58(91)92,107-48(27)31(76)19(75)6-64)94-13-26-34(79)40(85)43(88)55(101-26)103-46-23(10-68)99-53(30(38(46)83)63-17(4)73)106-50-41(86)33(78)21(8-66)97-57(50)105-49-35(80)25(12-93-54-42(87)39(84)32(77)20(7-65)96-54)100-56(44(49)89)104-47-24(11-69)98-52(29(37(47)82)62-16(3)72)102-45-22(9-67)95-51(90)28(36(45)81)61-15(2)71/h18-57,64-69,74-90H,5-13H2,1-4H3,(H,60,70)(H,61,71)(H,62,72)(H,63,73)(H,91,92)/t18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38+,39-,40-,41-,42-,43+,44-,45+,46+,47+,48+,49-,50-,51?,52-,53-,54-,55-,56-,57+,59+/m0/s1	1567.40980	C59H98N4O44	DHMIFWVNAVOLJS-FKDGGUCMSA-N	alpha-Neu5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAc	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine				pmid	19443021;	;formula	C59H98N4O44
chebi:40585		chebi:40581	chebi:33103	chebi:23489		alpha-cyclodextrin		cyclomaltohexaose	alpha-cyclodextrin	HFHDHCJBZVLPGP-RWMJIURBSA-N	972.84360	InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1	OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O	C36H60O30	cyclohexaamylose	alpha-CD				cas	10016-20-3;	;pdbechem	ACX;	;gmelin	35257;	;formula	972.84360	C36H60O30;	;beilstein	1678944	79627;	;drugbank	DB01909
chebi:58606				synephrinium		2-hydroxy-2-(4-hydroxyphenyl)-N-methylethanaminium	C9H14NO2	InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1	YRCWQPVGYLYSOX-UHFFFAOYSA-O	168.21300	C[NH2+]CC(O)c1ccc(O)cc1				beilstein	6721609;	;formula	C9H14NO2
chebi:16068		chebi:1273	chebi:11654	chebi:19773		2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid		2,4DiOH-6(2,4DiOHBenAcid)BenzAcid	C14H10O8	2-Protocatechoylphloroglucinolcarboxylate	306.22440	2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate	InChI=1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)	GRXIELRCPYIEQI-UHFFFAOYSA-N	OC(=O)c1c(O)cc(O)cc1OC(=O)c1ccc(O)c(O)c1	2-Protocatechuoyl phloroglucinolcarboxylate	2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid		chebi:36054	chebi:23778		beilstein	3005017;	;cas	30048-34-1;	;kegg	C04524;	;formula	C14H10O8
chebi:98843				LSM-10222		RWOMJVAVZPFCIF-SYZUXVNWSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C#N)[C@@H](C)CO	InChI=1S/C30H33N3O5S/c1-21-17-33(22(2)19-34)30(35)28-14-7-6-13-27(28)26-12-5-4-10-24(26)20-38-29(21)18-32(3)39(36,37)25-11-8-9-23(15-25)16-31/h4-15,21-22,29,34H,17-20H2,1-3H3/t21-,22-,29-/m0/s1	C30H33N3O5S	547.667		chebi:35358		lincs	LSM-10222;	;formula	C30H33N3O5S
chebi:99743				LSM-11122		InChI=1S/C31H34F3N3O4/c1-20-16-37(21(2)18-38)29(39)27-14-7-6-13-26(27)25-12-5-4-9-22(25)19-41-28(20)17-36(3)30(40)35-24-11-8-10-23(15-24)31(32,33)34/h4-15,20-21,28,38H,16-19H2,1-3H3,(H,35,40)/t20-,21+,28+/m1/s1	HSJIFMVKIOATEF-GGJMMHKRSA-N	569.616	C31H34F3N3O4	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=CC(=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-11122;	;formula	C31H34F3N3O4
chebi:116252				2-[[(4-methyl-1-pyrazolyl)-oxomethyl]amino]benzoic acid methyl ester		QFZYKCOJMOPUGB-UHFFFAOYSA-N	CC1=CN(N=C1)C(=O)NC2=CC=CC=C2C(=O)OC	InChI=1S/C13H13N3O3/c1-9-7-14-16(8-9)13(18)15-11-6-4-3-5-10(11)12(17)19-2/h3-8H,1-2H3,(H,15,18)	C13H13N3O3	259.261		chebi:36054		lincs	LSM-27707;	;formula	C13H13N3O3
chebi:78417				(R)-oxamniquine		XCGYUJZMCCFSRP-GFCCVEGCSA-N	InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3/t12-/m1/s1	{(2R)-2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol	279.33480	CC(C)NC[C@H]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O	C14H21N3O3	(2R)-1,2,3,4-tetrahydro-2-{[(1-methylethyl)amino]methyl}-7-nitro-6-quinolinemethanol		chebi:78416		pmid	2490562	2083150	7767464;	;formula	C14H21N3O3
chebi:128371				1-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea		590.668	InChI=1S/C32H38N4O7/c1-20-15-36(21(2)18-37)31(38)26-14-24(34-32(39)33-23-6-9-25(40-4)10-7-23)8-12-27(26)43-30(20)17-35(3)16-22-5-11-28-29(13-22)42-19-41-28/h5-14,20-21,30,37H,15-19H2,1-4H3,(H2,33,34,39)/t20-,21-,30+/m1/s1	C32H38N4O7	NGRSXEMLDRQNMH-JAOJVIEDSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO				lincs	LSM-39926;	;formula	C32H38N4O7
chebi:18119		chebi:23988	chebi:14227	chebi:4894		ethyl 3-oxohexanoate		CCCC(=O)CC(=O)OCC	KQWWVLVLVYYYDT-UHFFFAOYSA-N	Ethyl 3-oxohexanoate	ethyl 3-oxohexanoate	Ethyl butyrylacetate	C8H14O3	InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3	158.19496		chebi:78206		cas	3249-68-1;	;kegg	C02975;	;formula	C8H14O3
chebi:117928				2-[(2S,5S,6R)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(2-pyridinylmethyl)acetamide		C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC=CC=N2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	434.437	InChI=1S/C21H24F2N4O4/c22-13-4-6-16(23)18(9-13)27-21(30)26-17-7-5-15(31-19(17)12-28)10-20(29)25-11-14-3-1-2-8-24-14/h1-4,6,8-9,15,17,19,28H,5,7,10-12H2,(H,25,29)(H2,26,27,30)/t15-,17-,19-/m0/s1	C21H24F2N4O4	UBYVOLAQIVZNTP-IEZWGBDMSA-N				lincs	LSM-29377;	;formula	C21H24F2N4O4
chebi:97830				2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide		GAKFIKLLFOVZGV-IHJBEOSKSA-N	497.560	InChI=1S/C27H32FN3O5/c28-21-8-4-5-9-22(21)31-27(34)30-17-10-11-23-19(12-17)20-13-18(35-24(15-32)26(20)36-23)14-25(33)29-16-6-2-1-3-7-16/h4-5,8-12,16,18,20,24,26,32H,1-3,6-7,13-15H2,(H,29,33)(H2,30,31,34)/t18-,20-,24-,26+/m0/s1	C27H32FN3O5	C1CCC(CC1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F				lincs	LSM-9209;	;formula	C27H32FN3O5
chebi:19331				(2,4,5-trichlorophenoxy)acetate		2,4,5-trichlorophenoxyacetate	[O-]C(=O)COc1cc(Cl)c(Cl)cc1Cl	SMYMJHWAQXWPDB-UHFFFAOYSA-M	(2,4,5-trichlorophenoxy)acetate	C8H4Cl3O3	254.47366	InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/p-1		chebi:23151		um-bbd_compid	c0361;	;gmelin	434053;	;formula	C8H4Cl3O3;	;metacyc	CPD-10896
chebi:85400				1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoserine		1-heptadecanoyl, 2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine	PS(17:0/20:4(5Z,8Z,11Z,14Z))	GPSer(17:0/5Z,8Z,11Z,14Z-20:4)	O-{[(2R)-3-(heptadecanoyloxy)-2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy}propoxy](hydroxy)phosphoryl}-L-serine	798.03800	C43H76NO10P	OKKIXHFYXNFPCT-XPFGEJOWSA-N	PS(17:0/20:4)	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	1-heptadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphoserine	1-heptadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphoserine	InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,39-40H,3-10,12,14-16,18,20,22,24-26,28,30-38,44H2,1-2H3,(H,47,48)(H,49,50)/b13-11-,19-17-,23-21-,29-27-/t39-,40+/m1/s1		chebi:11750		formula	C43H76NO10P;	;lipid_maps_instance	LMGP03010003
chebi:99722				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		InChI=1S/C22H21F3N2O6/c23-22(24,25)11-1-3-12(4-2-11)26-21(31)27-13-5-6-17-15(7-13)16-8-14(9-19(29)30)32-18(10-28)20(16)33-17/h1-7,14,16,18,20,28H,8-10H2,(H,29,30)(H2,26,27,31)/t14-,16-,18-,20+/m0/s1	C22H21F3N2O6	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)O	466.408	RRHNJWQDAKAZMZ-PFSLXQJOSA-N				lincs	LSM-11101;	;formula	C22H21F3N2O6
chebi:63443				alpha-guaiene		ADIDQIZBYUABQK-RWMBFGLXSA-N	204.35110	alpha-guaiene	guaia-1(5),11-diene	(1S,4S,7R)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydroazulene	C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)=C	C15H24	InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1				cas	3691-12-1;	;reaxys	2247493;	;pmid	19731610	20046787	12575075	17107759	21299133	1270568	12381106	16970904;	;formula	C15H24;	;metacyc	CPD-8749
chebi:25552				nitrobenzoate		nitrobenzoates		chebi:22718		
chebi:74347				FMN-L-threonine		InChI=1S/C21H28N5O11P/c1-8-4-11-12(5-9(8)2)26(18-16(23-11)19(30)25-21(33)24-18)6-13(27)17(29)14(28)7-36-38(34,35)37-10(3)15(22)20(31)32/h4-5,10,13-15,17,27-29H,6-7,22H2,1-3H3,(H,31,32)(H,34,35)(H,25,30,33)/t10-,13+,14-,15+,17+/m1/s1	O-(riboflavin 5'-phospho)threonine	(2S,3R)-2-amino-3-{[{[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl]oxy}butanoic acid	HORDMJSRMPFAQP-JNDNVOJLSA-N	C[C@@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(C)c(C)cc2nc2c1nc(=O)[nH]c2=O)[C@H](N)C(O)=O	O-(riboflavin 5'-phospho)-L-threonine	557.44770	C21H28N5O11P		chebi:83822	chebi:24041		formula	C21H28N5O11P
chebi:108316				(3R)-3-(4-chlorophenyl)-4-oxo-3-propan-2-yldiazetidine-1,2-dicarboxylic acid diethyl ester		InChI=1S/C17H21ClN2O5/c1-5-24-15(22)19-14(21)17(11(3)4,20(19)16(23)25-6-2)12-7-9-13(18)10-8-12/h7-11H,5-6H2,1-4H3/t17-/m1/s1	368.813	DCJJAVZZIGQNSD-QGZVFWFLSA-N	CCOC(=O)N1C(=O)[C@](N1C(=O)OCC)(C2=CC=C(C=C2)Cl)C(C)C	C17H21ClN2O5				lincs	LSM-19692;	;formula	C17H21ClN2O5
chebi:130661				(3-fluorophenyl)-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone		C25H24FN3O2	417.476	InChI=1S/C25H24FN3O2/c26-20-10-6-9-19(13-20)24(31)28-16-25(17-28)23(18-7-2-1-3-8-18)22(15-30)29(25)14-21-11-4-5-12-27-21/h1-13,22-23,30H,14-17H2/t22-,23+/m0/s1	XGAGPUGBXVVIKK-XZOQPEGZSA-N	C1C2(CN1C(=O)C3=CC(=CC=C3)F)[C@@H]([C@@H](N2CC4=CC=CC=N4)CO)C5=CC=CC=C5				lincs	LSM-42210;	;formula	C25H24FN3O2
chebi:30001				D-selenocysteine		(2S)-2-amino-3-selanylpropanoic acid	D-Selenozystein	ZKZBPNGNEQAJSX-UWTATZPHSA-N	C3H7NO2Se	168.05322	D-Selenocystein	InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1	D-selenocysteine	N[C@H](C[SeH])C(O)=O		chebi:9093	chebi:16733		beilstein	6965000;	;formula	C3H7NO2Se
chebi:17201		chebi:14364	chebi:5504	chebi:24413		glycylglycine		glycine dipeptide	Gly2	YMAWOPBAYDPSLA-UHFFFAOYSA-N	Glycylglycine	[(aminoacetyl)amino]acetic acid	C4H8N2O3	Gly-Gly	2-(aminoacetamido)acetic acid	InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)	NCC(=O)NCC(O)=O	132.11800	N-glycylglycine	glycylglycine		chebi:46761		wikipedia	Glycylglycine;	;beilstein	1765223;	;kegg	C02037;	;hmdb	HMDB11733;	;formula	C4H8N2O3;	;gmelin	82735;	;cas	556-50-3;	;metacyc	GLYCYLGLYCINE;	;pmid	872518	15283580;	;reaxys	1765223
chebi:81838				chloridazon		221.64300	Pyrazonl	InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2	WYKYKTKDBLFHCY-UHFFFAOYSA-N	Nc1cnn(-c2ccccc2)c(=O)c1Cl	Curbetan	5-amino-4-chloro-2-phenylpyridazin-3(2H)-one	chloridazone	pyrazon	C10H8ClN3O	Clorizol				pesticides	chloridazon;	;kegg	C18570;	;formula	C10H8ClN3O;	;cas	1698-60-8;	;patent	NZ244108;	;pmid	25149238	23562547	22575008;	;reaxys	397241
chebi:103221				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C22H32N4O5S2/c1-15-11-26(13-21-23-8-9-32-21)16(2)14-31-19-10-17(24-33(5,28)29)6-7-18(19)22(27)25(3)12-20(15)30-4/h6-10,15-16,20,24H,11-14H2,1-5H3/t15-,16+,20-/m1/s1	ILRMXYQNFGXKSX-GQIGUUNPSA-N	496.646	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=NC=CS3	C22H32N4O5S2		chebi:24995		lincs	LSM-14565;	;formula	C22H32N4O5S2
chebi:81601				4,5-Dihydroxypyrene		Oc1c(O)c2cccc3ccc4cccc1c4c23	C16H10O2	UKDSXSFLFJKPSJ-UHFFFAOYSA-N	InChI=1S/C16H10O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8,17-18H	234.24940				kegg	C18250;	;formula	C16H10O2
chebi:127843				N-[(2S,3S)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO	OTRZZVMKCVISTM-WOGXIUBCSA-N	C27H33FN4O5	InChI=1S/C27H33FN4O5/c1-16-13-32(17(2)15-33)26(35)22-12-21(29-25(34)18-4-5-18)10-11-23(22)37-24(16)14-31(3)27(36)30-20-8-6-19(28)7-9-20/h6-12,16-18,24,33H,4-5,13-15H2,1-3H3,(H,29,34)(H,30,36)/t16-,17-,24+/m0/s1	512.574				lincs	LSM-39399;	;formula	C27H33FN4O5
chebi:119672				N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridinecarboxamide		InChI=1S/C28H33N3O5S/c1-19-9-5-6-10-23(19)22-12-13-27-25(15-22)36-26(17-30(4)28(33)24-11-7-8-14-29-24)20(2)16-31(21(3)18-32)37(27,34)35/h5-15,20-21,26,32H,16-18H2,1-4H3/t20-,21-,26+/m1/s1	523.646	C28H33N3O5S	UWPUNYQEQGJQBN-YPCDYVTLSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@H]1CN(C)C(=O)C4=CC=CC=N4)[C@H](C)CO		chebi:25529		lincs	LSM-31118;	;formula	C28H33N3O5S
chebi:37719				alpha-D-fructopyranose		alpha-D-fructopyranose	180.15588	LKDRXBCSQODPBY-ZXXMMSQZSA-N	C6H12O6	OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1		chebi:37714		beilstein	5730130	1423186;	;kegg	C05003;	;formula	C6H12O6
chebi:9593				Tigloidine		C\\C=C(/C)C(=O)O[C@H]1CC2CCC(C1)N2C	223.312	Tigloidine	InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/b9-4+	C13H21NO2	UVHGSMZRSVGWDJ-RUDMXATFSA-N				cas	495-83-0;	;kegg	C10868;	;knapsack	C00025557	C00002304;	;formula	C13H21NO2
chebi:26634				selenodiglutathione		N,N'-((selenodithio)bis(1-((carboxymethyl)carbamoyl)ethylene))di-L-glutamine	GJEZZQVPWMCGSB-BJDJZHNGSA-N	GSSeSG	GS-Se-SG	691.59000	N[C@@H](CCC(=O)N[C@@H](CS[Se]SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O	InChI=1S/C20H32N6O12S2Se/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1	C20H32N6O12S2Se	N,N'-[(selenodithio)bis{1-[(carboxymethyl)carbamoyl]ethylene}]di-L-glutamine				um-bbd_compid	c0743;	;kegg	C18870;	;formula	C20H32N6O12S2Se;	;cas	33944-90-0;	;metacyc	CPD-13908;	;pmid	10365249	235962	1569062	8033315	9850565	7614692	7476355	384997;	;reaxys	13876743
chebi:30050				gold(0)		Au(0)	Aun	196.96655	[Au]	gold(0)	InChI=1S/Au	gold flake	gold	PCHJSUWPFVWCPO-UHFFFAOYSA-N	Au	gold leaf	colloidal gold				cas	7440-57-5;	;formula	Au
chebi:28758		chebi:19222	chebi:831		2',6'-Dihydroxy-4'-methoxyacetophenone		2',6'-dihydroxy-4'-methoxyacetophenone	GKSGTWUNURZTKD-UHFFFAOYSA-N	COc1cc(O)c(C(C)=O)c(O)c1	C9H10O4	InChI=1S/C9H10O4/c1-5(10)9-7(11)3-6(13-2)4-8(9)12/h3-4,11-12H,1-2H3	4-O-Methylphloracetophenone	2',6'-Dihydroxy-4'-methoxyacetophenone	182.174		chebi:22187		cas	7507-89-3;	;kegg	C10680;	;knapsack	C00002694;	;formula	C9H10O4
chebi:65682				(2S)-6-(gamma,gamma-dimethylallyl)-5,4'-dihydroxy-3'-methoxy-6'',6''-dimethylpyran[2'',3'':7,8]flavanone		436.49690	InChI=1S/C26H28O6/c1-14(2)6-8-16-23(29)22-19(28)13-20(15-7-9-18(27)21(12-15)30-5)31-25(22)17-10-11-26(3,4)32-24(16)17/h6-7,9-12,20,27,29H,8,13H2,1-5H3/t20-/m0/s1	(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one	COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O)c(CC=C(C)C)c3OC(C)(C)C=Cc3c2O1	KCZWDIXZSAGPCD-FQEVSTJZSA-N	C26H28O6		chebi:38749	chebi:38738	chebi:74632		reaxys	8293113;	;formula	C26H28O6;	;pmid	10075742
chebi:57305				glycine zwitterion		75.06660	glycine	C2H5NO2	[NH3+]CC([O-])=O	InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)	DHMQDGOQFOQNFH-UHFFFAOYSA-N	2-azaniumylacetate				gmelin	1807;	;metacyc	GLY;	;formula	C2H5NO2
chebi:100004				1-(2,5-difluorophenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C29H32F2N6O5/c1-17-14-37(28(39)24-13-32-9-10-33-24)18(2)16-42-25-12-20(6-7-21(25)27(38)36(3)15-26(17)41-4)34-29(40)35-23-11-19(30)5-8-22(23)31/h5-13,17-18,26H,14-16H2,1-4H3,(H2,34,35,40)/t17-,18-,26+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4	ZXQGUZCJBQNBQR-QSAFDGGLSA-N	C29H32F2N6O5	582.599		chebi:24995		lincs	LSM-11383;	;formula	C29H32F2N6O5
chebi:27772		chebi:1806	chebi:20338		4-chlorocatechol		4-Chlorocatechol	4-chloro-1,2-benzenediol	C6H5ClO2	4-chlorobenzene-1,2-diol	WWOBYPKUYODHDG-UHFFFAOYSA-N	Oc1ccc(Cl)cc1O	4-chloropyrocatechol	4-chlorocatechol	144.55540	InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H				cas	2138-22-9;	;pdbechem	4CL;	;kegg	C02375;	;hmdb	HMDB41810;	;formula	C6H5ClO2;	;gmelin	602391;	;um-bbd_compid	c0296;	;beilstein	1907691;	;reaxys	1907691;	;pmid	24057966	23261399	24064298;	;metacyc	CPD-9152
chebi:51568				dipotassium tetraiodomercurate		Channing's solution	786.40000	mercury potassium iodide	potassium tetraiodidomercurate(2-)	mercuric potassium iodide	potassium tetraiodomercurate	potassium mercuric iodide	HgI4K2	OPCMAZHMYZRPID-UHFFFAOYSA-J	Nesslers Reagenz	Kaliumtetraiodomercurat(II)	potassium iodomercurate	[K+].[K+].I[Hg--](I)(I)I	potassium tetraiodidomercurate	InChI=1S/Hg.4HI.2K/h;4*1H;;/q+2;;;;;2*+1/p-4	K2[HgI4]	Nessler's reagent	potassium tetraiodomercurate(II)	potassium tetraiodidomercurate(II)	reactivo de Nessler	dipotassium tetraiodomercurate(2-)	mercury(II) potassium iodide				cas	7783-33-7;	;gmelin	37029;	;formula	HgI4K2
chebi:94403				N-(2-oxo-3-thiolanyl)acetamide		CC(=O)NC1CCSC1=O	C6H9NO2S	InChI=1S/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)	159.207	NRFJZTXWLKPZAV-UHFFFAOYSA-N		chebi:51569		lincs	LSM-5089;	;formula	C6H9NO2S
chebi:110772				N-[(4S,7R,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C28H38FN3O4	499.618	InChI=1S/C28H38FN3O4/c1-6-8-27(33)30-23-11-12-25-24(14-23)28(34)31(4)17-26(35-5)19(2)15-32(20(3)18-36-25)16-21-9-7-10-22(29)13-21/h7,9-14,19-20,26H,6,8,15-18H2,1-5H3,(H,30,33)/t19-,20+,26-/m1/s1	WIPGFEBUHVDPHK-BVFVYWQFSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC(=CC=C3)F)C		chebi:24995		lincs	LSM-22216;	;formula	C28H38FN3O4
chebi:86211				1-eicosanoyl-2-docosanoyl-sn-glycero-3-phosphocholine		CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	PC(20:0/22:0)	1-Arachidonyl-2-behenoyl-sn-glycero-3-phosphocholine	GPCho(20:0/22:0)	UTWUFCVPUHKIOD-QSCHNALKSA-N	Phosphatidylcholine(20:0/22:0)	874.30470	C50H100NO8P	InChI=1S/C50H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3/t48-/m1/s1	(2R)-2-(docosanoyloxy)-3-(icosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:66971		hmdb	HMDB08282;	;formula	C50H100NO8P;	;lipid_maps_instance	LMGP01011025
chebi:85871				triacylglycerol 48:3		triacylglycerol(48:3)	C51H92O6	TAG(48:3)	TG(48:3)	[*]C(=O)OCC(COC([*])=O)OC([*])=O	801.2726		chebi:17855		formula	C51H92O6
chebi:102757				1-[(4R,7S,8S)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		FNBLPFIHIJQMKK-YZZKKUAISA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCC3	C26H40N4O5	InChI=1S/C26H40N4O5/c1-16(2)27-26(33)28-20-10-11-22-21(12-20)25(32)29(5)14-23(34-6)17(3)13-30(18(4)15-35-22)24(31)19-8-7-9-19/h10-12,16-19,23H,7-9,13-15H2,1-6H3,(H2,27,28,33)/t17-,18+,23+/m0/s1	488.621		chebi:24995		lincs	LSM-14103;	;formula	C26H40N4O5
chebi:126150				N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide		C28H35FN2O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	530.653	GJXITPCKIIOKJV-GOHWNWGWSA-N	InChI=1S/C28H35FN2O5S/c1-19-16-31(20(2)18-32)37(34,35)27-14-11-23(21-7-5-4-6-8-21)15-25(27)36-26(19)17-30(3)28(33)22-9-12-24(29)13-10-22/h7,9-15,19-20,26,32H,4-6,8,16-18H2,1-3H3/t19-,20+,26+/m1/s1				lincs	LSM-37717;	;formula	C28H35FN2O5S
chebi:46915				sarcosinate		(methylamino)acetate	FSYKKLYZXJSNPZ-UHFFFAOYSA-M	C3H6NO2	sarcosinate	88.08528	InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p-1	CNCC([O-])=O		chebi:33558		beilstein	3536300;	;gmelin	81987;	;reaxys	3536300;	;formula	C3H6NO2
chebi:29321				sodium nitroprusside		sodium pentacyanidonitrosylferrate(2-)	sodium pentacyanidonitrosylferrate(III)	261.91788	Sodium nitroprusside anhydrous	[Na+].[Na+].O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N	FPWUWQVZUNFZQM-UHFFFAOYSA-N	InChI=1S/5CN.Fe.NO.2Na/c5*1-2;;1-2;;/q;;;;;2*-1;2*+1	disodium pentacyanidonitrosylferrate	C5FeN6Na2O	Na2[Fe(CN)5(NO)]				cas	14402-89-2;	;formula	C5FeN6Na2O
chebi:133239				N-[(1R,2S)-2,6-dimethyindan-1-yl]-6-[(1S)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine		YFONKFDEZLYQDH-OUJBWJOFSA-N	indaziflam (minor isomer)	N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-6-[(1S)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine	InChI=1S/C16H20FN5/c1-8-4-5-11-7-9(2)13(12(11)6-8)19-16-21-14(10(3)17)20-15(18)22-16/h4-6,9-10,13H,7H2,1-3H3,(H3,18,19,20,21,22)/t9-,10-,13+/m0/s1	N1=C(N=C(N=C1[C@H](C)F)N)N[C@@]2([C@H](CC3=C2C=C(C=C3)C)C)[H]	C16H20FN5	301.363		chebi:133240		cas	730979-32-5;	;reaxys	12024777;	;formula	C16H20FN5
chebi:21837				N4-hydroxymethyl-L-asparagine		N4-hydroxymethylasparagine	beta-hydroxymethylasparagine	N4-hydroxymethyl-L-asparagine	(S)-2-amino-N4-hydroxymethylbutanediamic acid	N(gamma)-hydroxymethylasparagine		chebi:83822		formula	
chebi:64521				phosphatidylcholine 40:7		GPCho(40:7)	PC 40:7	PC(40:7)	[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O	C48H82NO8P	831.577820	phosphatidylcholine(40:7)		chebi:57643		pmid	19347970;	;formula	C48H82NO8P
chebi:18743				(S)-2-trans-abscisic acid		InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1	264.31690	JLIDBLDQVAYHNE-IBPUIESWSA-N	(2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid	C15H20O4	(S)-2-trans-abscisic acid	CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O	2-trans-(+)-ABA	(7E,9E)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid		chebi:62426		beilstein	3034278;	;reaxys	3034278;	;pmid	12114582;	;formula	C15H20O4;	;lipid_maps_instance	LMPR0103050001
chebi:19345				2,4-dichloro-3-oxoadipate		2,4-dichloro-3-oxoadipate	InChI=1S/C6H6Cl2O5/c7-2(1-3(9)10)5(11)4(8)6(12)13/h2,4H,1H2,(H,9,10)(H,12,13)	OC(=O)CC(Cl)C(=O)C(Cl)C(O)=O	PWUASGXACKVWSY-UHFFFAOYSA-N		chebi:36147		um-bbd_compid	c0739;	;kegg	C18244;	;formula	
chebi:90611				L-alanyl-L-alanine 2-naphthylamide		L-alanyl-N-naphthalen-2-yl-L-alaninamide	XDWBXMVFTBENCK-QWRGUYRKSA-N	InChI=1S/C16H19N3O2/c1-10(17)15(20)18-11(2)16(21)19-14-8-7-12-5-3-4-6-13(12)9-14/h3-11H,17H2,1-2H3,(H,18,20)(H,19,21)/t10-,11-/m0/s1	C16H19N3O2	285.342	L-Ala-L-Ala 2-naphthylamide	alanylalanine 2-naphthylamide	C(=O)([C@H](C)N)N[C@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)C	Ala-Ala 2-naphthylamide		chebi:46761	chebi:88330		reaxys	3620889;	;formula	C16H19N3O2
chebi:115438				1-(2-fluorophenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H31FN4O4	InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-11-17(27-24(31)28-20-8-6-5-7-19(20)25)9-10-18(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22+/m1/s1	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C	458.527	YXLXBGWRVYMONT-VVBPWWLESA-N		chebi:24995		lincs	LSM-26895;	;formula	C24H31FN4O4
chebi:69846				4(15)-eudesmene-1beta,7alpha-diol		C15H26O2	[H][C@@]12C[C@@](O)(CC[C@@]1(C)[C@H](O)CCC2=C)C(C)C	(1R,4aS,6S,8aR)-6-isopropyl-8a-methyl-4-methylenedecahydronaphthalene-1,6-diol	238.36570	InChI=1S/C15H26O2/c1-10(2)15(17)8-7-14(4)12(9-15)11(3)5-6-13(14)16/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13+,14+,15-/m0/s1	SWIPEIJPNVNEPT-YJNKXOJESA-N				pmid	21561060;	;formula	C15H26O2
chebi:87006				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc		N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->6)-N-acetyl-alpha-D-galactosamine	C33H55N3O24	InChI=1S/C33H55N3O24/c1-9(40)34-17-12(43)4-33(32(52)53,59-27(17)20(45)13(44)5-37)60-28-23(48)15(7-39)57-31(25(28)50)58-26-19(36-11(3)42)30(56-14(6-38)22(26)47)54-8-16-21(46)24(49)18(29(51)55-16)35-10(2)41/h12-31,37-39,43-51H,4-8H2,1-3H3,(H,34,40)(H,35,41)(H,36,42)(H,52,53)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22+,23-,24+,25+,26+,27+,28-,29-,30+,31-,33-/m0/s1	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->6)-alpha-D-GalNAc	CVYQBHQZTKKHAN-KWVSORLMSA-N	Neu5Aca2-3Galb1-3GlcNAcb1-6GalNAca	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O	877.79550	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-alpha-D-galactopyranose				pmid	25568069;	;formula	C33H55N3O24
chebi:82684				7-O-methylvitexin 2''-O-beta-L-rhamnoside		C28H32O14	InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3/t10-,17+,20-,21+,22+,23-,24+,26-,27+,28+/m0/s1	isoswertisin 2''-O-beta-L-rhamnoside	(1S)-1,5-anhydro-2-O-(6-deoxy-beta-L-mannopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]-D-glucitol	592.54530	2''-alpha-rhamnopyranosyl-7-O-methylvitexin	(1S)-1,5-anhydro-2-O-(beta-L-rhamnopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]-D-glucitol	COc1cc(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	HFUYHHROXLKXRR-FKTIEMRLSA-N		chebi:25401		metacyc	7-O-METHYLVITEXIN-2-O-B-L-RHAMNOSIDE;	;pmid	6705789;	;formula	C28H32O14;	;reaxys	20848896
chebi:8911				Rugosin D		InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)17-123-77(118)26-15-42(58(106)62(110)48(26)47-25(79(120)127-65)13-40(95)56(104)61(47)109)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)16-122-76(117)23-11-38(93)54(102)59(107)45(23)46-24(78(119)128-66)12-39(94)55(103)60(46)108/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1	LELFYNPFJFAEND-YLVKXZTISA-N	C82H58O52	Rugosin D	1875.310	Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c(O)c(O)c(O)cc4C(=O)O[C@@H]4O[C@@H]5COC(=O)c6cc(O)c(O)c(O)c6-c6c(O)c(O)c(O)cc6C(=O)O[C@H]5[C@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H]4OC(=O)c4cc(O)c(O)c(O)c4)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1				cas	84754-11-0;	;kegg	C10240;	;knapsack	C00002937;	;formula	C82H58O52
chebi:29650				narbonolide		YFFOFFWSBYZSOI-HQWJGCFGSA-N	InChI=1S/C20H32O5/c1-7-17-11(2)8-9-16(21)12(3)10-13(4)18(22)14(5)19(23)15(6)20(24)25-17/h8-9,11-15,17-18,22H,7,10H2,1-6H3/b9-8+/t11-,12-,13+,14-,15-,17-,18+/m1/s1	C20H32O5	352.46510	(3R,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-6-hydroxy-3,5,7,9,13-pentamethyloxacyclotetradec-11-ene-2,4,10-trione	narbonolide	Narbonolide	CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@H]1C		chebi:51689	chebi:25106		kegg	C11997;	;pmid	17168607	16122247	18205385	4792390;	;formula	C20H32O5;	;reaxys	4541269
chebi:340804				Ins(1,4,5)P3				chebi:25450		
chebi:117678				1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		InChI=1S/C30H47N5O6/c1-19-16-35(20(2)18-36)29(37)25-15-24(33(6)7)12-13-26(25)40-21(3)11-9-10-14-39-27(19)17-34(8)30(38)31-28-22(4)32-41-23(28)5/h12-13,15,19-21,27,36H,9-11,14,16-18H2,1-8H3,(H,31,38)/t19-,20-,21+,27-/m0/s1	AQPDNHSQVUKPGE-GRWWNZOSSA-N	573.725	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C	C30H47N5O6		chebi:24995		lincs	LSM-29127;	;formula	C30H47N5O6
chebi:35518				campestane		C28H50	WAAWMJYYKITCGF-SULSJXDKSA-N	386.69660	campestane	InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21-,22?,23+,24-,25+,26+,27+,28-/m1/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C				formula	C28H50;	;lipid_maps_instance	LMST01030001
chebi:94796				3,7-dihydropurine-6-thione		C5H4N4S	152.178	C1=NC2=C(N1)C(=S)N=CN2	GLVAUDGFNGKCSF-UHFFFAOYSA-N	InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)				lincs	LSM-5963;	;formula	C5H4N4S
chebi:93534				acetic acid [2-[[(6,6-dimethoxy-3-oxo-1-cyclohexa-1,4-dienyl)amino]-oxomethyl]phenyl] ester		NYHYQDXXVQAQGX-UHFFFAOYSA-N	CC(=O)OC1=CC=CC=C1C(=O)NC2=CC(=O)C=CC2(OC)OC	InChI=1S/C17H17NO6/c1-11(19)24-14-7-5-4-6-13(14)16(21)18-15-10-12(20)8-9-17(15,22-2)23-3/h4-10H,1-3H3,(H,18,21)	C17H17NO6	331.321		chebi:33308	chebi:22702		lincs	LSM-3963;	;formula	C17H17NO6
chebi:75131				(1S,2S)-1-phenyl-2-palmitoylamino-3-morpholino-1-propanol		(S,S)-PPMP	N-[(1S,2S)-1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]palmitamide	(S,S)-1-phenyl-2-palmitoylamino-3-morpholino-1-propanol	(1S,threo)-1-phenyl-2-palmitoylamino-3-morpholino-1-propanol	474.71890	C29H50N2O3	OFBANDBMHLEMFA-YTMVLYRLSA-N	CCCCCCCCCCCCCCCC(=O)N[C@@H](CN1CCOCC1)[C@@H](O)c1ccccc1	InChI=1S/C29H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(32)30-27(25-31-21-23-34-24-22-31)29(33)26-18-15-14-16-19-26/h14-16,18-19,27,29,33H,2-13,17,20-25H2,1H3,(H,30,32)/t27-,29-/m0/s1	L-threo-PPMP	(1S,2S)-PPMP	L-threo-1-phenyl-2-palmitoylamino-3-morpholino-1-propanol	N-[(1S,2S)-2-hydroxy-1-(4-morpholinylmethyl)-2-phenylethyl]palmitamide	N-[(1S,2S)-1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]hexadecanamide	(1S,2S)-3-morpholino-2-palmitoylamino-1-phenylpropan-1-ol	(1S,threo)-PPMP	N-[(1S,2S)-2-hydroxy-1-(4-morpholinylmethyl)-2-phenylethyl]hexadecanamide	(1S,2S)-2-hexadecanoylamino-3-morpholino-1-phenylpropan-1-ol		chebi:75125		reaxys	7910702;	;formula	C29H50N2O3
chebi:37187				lead nitrate		lead nitrate	N2O6Pb	331.20000	InChI=1S/2NO3.Pb/c2*2-1(3)4;/q2*-1;+2	lead(II) nitrate	[Pb(NO3)2]	RLJMLMKIBZAXJO-UHFFFAOYSA-N	[O-][N+](=O)O[Pb]O[N+]([O-])=O	plumbous nitrate	lead(2+) nitrate	lead dinitrate	Blei(II)-nitrat				cas	10099-74-8;	;kegg	C15234;	;gmelin	7801;	;formula	N2O6Pb;	;molbase	1766
chebi:87051				4alpha-methyl-5alpha-cholest-8-en-3beta-ol		C28H48O	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3	(3beta,4alpha,5alpha)-4-methylcholest-8-en-3-ol	4alpha-Methylcholesta-8-en-3beta-ol	4alpha-methyl-5alpha-cholest-8-en-3beta-ol	InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1	Methost-8-enol	SCEZIHJVTBQOLS-YIJYGBTNSA-N	400.68010		chebi:35348		kegg	C05110;	;formula	C28H48O;	;lipid_maps_instance	LMST01010197;	;cas	5241-22-5;	;reaxys	6524903;	;pmid	7104833
chebi:114444				7-hydroxy-4-methyl-1H-quinolin-2-one		175.184	CC1=CC(=O)NC2=C1C=CC(=C2)O	MYEVEFULPUKTSZ-UHFFFAOYSA-N	C10H9NO2	InChI=1S/C10H9NO2/c1-6-4-10(13)11-9-5-7(12)2-3-8(6)9/h2-5,12H,1H3,(H,11,13)				lincs	LSM-25905;	;formula	C10H9NO2
chebi:126670				N-[(2R,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	HVZAAXCGJPPTNA-UZINWLIJSA-N	InChI=1S/C29H47N5O5/c1-20-17-34(21(2)19-35)28(37)24-16-23(30-27(36)12-9-15-32(3)4)13-14-25(24)39-26(20)18-33(5)29(38)31-22-10-7-6-8-11-22/h13-14,16,20-22,26,35H,6-12,15,17-19H2,1-5H3,(H,30,36)(H,31,38)/t20-,21+,26-/m0/s1	C29H47N5O5	545.715				lincs	LSM-38233;	;formula	C29H47N5O5
chebi:129358				4-[4-[(2S,3R)-1-acetyl-6-[cyclopropyl(oxo)methyl]-2-(hydroxymethyl)-1,6-diazaspiro[3.3]heptan-3-yl]phenyl]benzonitrile		InChI=1S/C25H25N3O3/c1-16(30)28-22(13-29)23(25(28)14-27(15-25)24(31)21-10-11-21)20-8-6-19(7-9-20)18-4-2-17(12-26)3-5-18/h2-9,21-23,29H,10-11,13-15H2,1H3/t22-,23-/m1/s1	415.485	C25H25N3O3	QRUIMFSAEGDYOH-DHIUTWEWSA-N	CC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3CC3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N)CO		chebi:18379		lincs	LSM-40909;	;formula	C25H25N3O3
chebi:15258				trichlorophenols				chebi:27096		formula	
chebi:104111				2-[[2,3-dihydro-1,4-benzodioxin-3-yl(oxo)methyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide		373.428	CN1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3COC4=CC=CC=C4O3	IOEWCPBBEIVYSM-UHFFFAOYSA-N	InChI=1S/C18H19N3O4S/c1-21-7-6-10-14(8-21)26-18(15(10)16(19)22)20-17(23)13-9-24-11-4-2-3-5-12(11)25-13/h2-5,13H,6-9H2,1H3,(H2,19,22)(H,20,23)	C18H19N3O4S				lincs	LSM-15469;	;formula	C18H19N3O4S
chebi:94371				2-hydroxy-2-phenylacetic acid (1,2,2,6-tetramethyl-4-piperidinyl) ester		InChI=1S/C17H25NO3/c1-12-10-14(11-17(2,3)18(12)4)21-16(20)15(19)13-8-6-5-7-9-13/h5-9,12,14-15,19H,10-11H2,1-4H3	291.386	QSAVEGSLJISCDF-UHFFFAOYSA-N	C17H25NO3	CC1CC(CC(N1C)(C)C)OC(=O)C(C2=CC=CC=C2)O				lincs	LSM-5040;	;formula	C17H25NO3
chebi:96131				1-[[(4S,5S)-8-[(3S)-3-hydroxybut-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea		481.607	InChI=1S/C23H35N3O6S/c1-15(2)24-23(29)25(6)13-21-16(3)12-26(17(4)14-27)33(30,31)22-10-9-19(8-7-18(5)28)11-20(22)32-21/h9-11,15-18,21,27-28H,12-14H2,1-6H3,(H,24,29)/t16-,17+,18-,21+/m0/s1	VEFOSOMUCSIFLK-TWFHAPMSSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@H](C)O)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	C23H35N3O6S		chebi:35618		lincs	LSM-7510;	;formula	C23H35N3O6S
chebi:107249				9-oxo-N-(3-pyridinylmethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoline-8-carboxamide		C18H15N3O4	BMCGIWXTTHMTSP-UHFFFAOYSA-N	337.330	InChI=1S/C18H15N3O4/c22-17-12-6-15-16(25-5-4-24-15)7-14(12)20-10-13(17)18(23)21-9-11-2-1-3-19-8-11/h1-3,6-8,10H,4-5,9H2,(H,20,22)(H,21,23)	C1COC2=C(O1)C=C3C(=C2)NC=C(C3=O)C(=O)NCC4=CN=CC=C4				lincs	LSM-18603;	;formula	C18H15N3O4
chebi:121458				N-(3-isoxazolyl)-3-nitro-4-(1-piperidinyl)benzamide		GMROWGUIVLEKNK-UHFFFAOYSA-N	316.313	InChI=1S/C15H16N4O4/c20-15(16-14-6-9-23-17-14)11-4-5-12(13(10-11)19(21)22)18-7-2-1-3-8-18/h4-6,9-10H,1-3,7-8H2,(H,16,17,20)	C15H16N4O4	C1CCN(CC1)C2=C(C=C(C=C2)C(=O)NC3=NOC=C3)[N+](=O)[O-]				lincs	LSM-32901;	;formula	C15H16N4O4
chebi:66164				samaderine Z		InChI=1S/C20H26O8/c1-7-4-9(21)15(24)18(2)8(7)5-10-20-6-27-19(3,16(25)11(22)13(18)20)14(20)12(23)17(26)28-10/h4,8,10-16,22-25H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15+,16-,18-,19-,20+/m0/s1	394.41560	(1beta,11beta,12alpha,15beta)-1,11,12,15-tetrahydroxy-13,20-epoxypicras-3-ene-2,16-dione	KDVYRSSTPWSAJC-GGUABDNCSA-N	C20H26O8	[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]13[C@@]4([H])[C@@H](O)C(=O)O2		chebi:35681	chebi:18946	chebi:37407	chebi:51689		pmid	9644063	8945767;	;formula	C20H26O8
chebi:112157				3-benzoyl-1,5-bis(2-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione		455.463	ZUZQEZAJBSNUGJ-UHFFFAOYSA-N	C26H21N3O5	InChI=1S/C26H21N3O5/c1-33-19-14-8-6-12-17(19)28-25(31)21-22(24(30)16-10-4-3-5-11-16)27-29(23(21)26(28)32)18-13-7-9-15-20(18)34-2/h3-15,21,23H,1-2H3	COC1=CC=CC=C1N2C3C(C(=N2)C(=O)C4=CC=CC=C4)C(=O)N(C3=O)C5=CC=CC=C5OC				lincs	LSM-23569;	;formula	C26H21N3O5
chebi:125549				(6R,9aR)-6-[(4-hydroxyphenyl)methyl]-8-(1-naphthalenylmethyl)-4,7-dioxo-N-(phenylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide		HQWTUOLCGKIECB-IHLOFXLRSA-N	548.633	C33H32N4O4	InChI=1S/C33H32N4O4/c38-27-15-13-23(14-16-27)19-29-32(40)35(21-26-11-6-10-25-9-4-5-12-28(25)26)22-30-36(18-17-31(39)37(29)30)33(41)34-20-24-7-2-1-3-8-24/h1-16,29-30,38H,17-22H2,(H,34,41)/t29-,30+/m1/s1	C1CN([C@@H]2CN(C(=O)[C@H](N2C1=O)CC3=CC=C(C=C3)O)CC4=CC=CC5=CC=CC=C54)C(=O)NCC6=CC=CC=C6		chebi:16670		lincs	LSM-37070;	;formula	C33H32N4O4
chebi:102228				N-[(2R,4aS,12aS)-5-methyl-2-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-thiazolecarboxamide		MBWHXZFHLNKYMT-PIPMEXSNSA-N	513.611	CN1CCN(CC1)C(=O)C[C@H]2CC[C@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=CSC=N5)C(=O)N3C	C25H31N5O5S	InChI=1S/C25H31N5O5S/c1-28-7-9-30(10-8-28)23(31)12-17-4-5-20-22(35-17)13-34-21-6-3-16(11-18(21)25(33)29(20)2)27-24(32)19-14-36-15-26-19/h3,6,11,14-15,17,20,22H,4-5,7-10,12-13H2,1-2H3,(H,27,32)/t17-,20+,22-/m1/s1				lincs	LSM-13584;	;formula	C25H31N5O5S
chebi:110607				N-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methoxybenzamide		497.584	InChI=1S/C27H35N3O6/c1-17-14-30(19(3)31)18(2)16-36-24-13-21(28-26(32)20-7-10-22(34-5)11-8-20)9-12-23(24)27(33)29(4)15-25(17)35-6/h7-13,17-18,25H,14-16H2,1-6H3,(H,28,32)/t17-,18+,25-/m0/s1	WLFCSTFPAYFGAE-ATLLOTDBSA-N	C27H35N3O6	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C		chebi:24995		lincs	LSM-22052;	;formula	C27H35N3O6
chebi:71229				telavancin		InChI=1S/C80H106Cl2N11O27P/c1-7-8-9-10-11-12-13-14-21-85-22-23-87-80(5)32-57(115-37(4)71(80)103)119-70-68(102)67(101)55(34-94)118-79(70)120-69-53-28-41-29-54(69)117-52-20-17-40(27-46(52)82)65(99)63-77(109)91-61(78(110)111)43-30-50(96)44(33-86-35-121(112,113)114)66(100)58(43)42-25-38(15-18-49(42)95)59(74(106)93-63)90-75(107)60(41)89-73(105)48(31-56(83)97)88-76(108)62(92-72(104)47(84-6)24-36(2)3)64(98)39-16-19-51(116-53)45(81)26-39/h15-20,25-30,36-37,47-48,55,57,59-65,67-68,70-71,79,84-87,94-96,98-103H,7-14,21-24,31-35H2,1-6H3,(H2,83,97)(H,88,108)(H,89,105)(H,90,107)(H,91,109)(H,92,104)(H,93,106)(H,110,111)(H2,112,113,114)/t37-,47+,48-,55+,57-,59+,60+,61-,62+,63-,64+,65+,67+,68-,70+,71+,79-,80-/m0/s1	1755.63500	telavancine	CCCCCCCCCCNCCN[C@@]1(C)C[C@@H](O[C@@H](C)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]3C(=O)N[C@H]4C(=O)N[C@@H]([C@H](O)c5ccc(Oc1cc3c2)c(Cl)c5)C(=O)N[C@H](C(O)=O)c1cc(O)c(CNCP(O)(O)=O)c(O)c1-c1cc4ccc1O	N(3'')-[2-(decylamino)ethyl]-29-{[(phosphonomethyl)amino]methyl}vancomycin	telavancinum	telavancin	ONUMZHGUFYIKPM-MXNFEBESSA-N	C80H106Cl2N11O27P	telavancina		chebi:24396		wikipedia	Telavancin;	;formula	C80H106Cl2N11O27P;	;cas	372151-71-8;	;patent	WO2008085913;	;pmid	22078909	22916113	22687502	23129464	22668202	22890759	22619476	22252799	22547931	23083812	22123693	22411615	18443115	22855107	22416054	22248980	22508304	23030322	22252798	22575272	22867688	22174040	22491686	21740298;	;reaxys	9988046
chebi:61683				ubiquinone-8		COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O	ubiquinone-8	C49H74O4	Ubiquinone 8	coenzyme-Q8	ubiquinone(8)	COQ8	ICFIZJQGJAJRSU-SGHXUWJISA-N	Coenzyme-Q8	2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]-1,4-benzoquinone	727.10950	Coenzyme Q8	InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+		chebi:16389		cas	2394-68-5;	;pdbechem	UQ8;	;kegg	C17569;	;metacyc	UBIQUINONE-8;	;formula	C49H74O4
chebi:124886				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		571.592	C29H32F3N5O4	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	GICWHENSWCRTTD-MPCDZSKCSA-N	InChI=1S/C29H32F3N5O4/c1-18-14-37(19(2)17-38)28(40)22-5-4-6-23(35-27(39)24-13-33-11-12-34-24)26(22)41-25(18)16-36(3)15-20-7-9-21(10-8-20)29(30,31)32/h4-13,18-19,25,38H,14-17H2,1-3H3,(H,35,39)/t18-,19-,25-/m1/s1				lincs	LSM-36328;	;formula	C29H32F3N5O4
chebi:87408				S-[2-hydroxy-3-(4-nitrophenoxy)propyl]glutathione		N[C@@H](CCC(=O)N[C@@H](CSCC(O)COc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O	L-gamma-glutamyl-S-[2-hydroxy-3-(4-nitrophenoxy)propyl]-L-cysteinylglycine	C19H26N4O10S	1-(4-Nitrophenoxy)-3-(S-glutathionyl)-2-propanol	RIGGYUBYQPLACK-ZRNAQANOSA-N	InChI=1S/C19H26N4O10S/c20-14(19(29)30)5-6-16(25)22-15(18(28)21-7-17(26)27)10-34-9-12(24)8-33-13-3-1-11(2-4-13)23(31)32/h1-4,12,14-15,24H,5-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t12?,14-,15-/m0/s1	502.49600		chebi:35618	chebi:16385		cas	67881-51-0;	;pmid	16549767;	;formula	C19H26N4O10S
chebi:7633				Normorphine		271.312	C16H17NO3	Normorphine	InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10+,12-,15-,16-/m0/s1	ONBWJWYUHXVEJS-ZTYRTETDSA-N	O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3)c45				cas	466-97-7;	;kegg	C11785;	;formula	C16H17NO3
chebi:96517				1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3OC)N=N2)[C@H](C)CO	InChI=1S/C24H36N6O5/c1-17-12-30(18(2)15-31)23(32)10-7-11-29-13-19(26-27-29)16-35-22(17)14-28(3)24(33)25-20-8-5-6-9-21(20)34-4/h5-6,8-9,13,17-18,22,31H,7,10-12,14-16H2,1-4H3,(H,25,33)/t17-,18+,22+/m0/s1	488.581	ZODITPIVHHGZAH-NJNPRVFISA-N	C24H36N6O5		chebi:24995		lincs	LSM-7896;	;formula	C24H36N6O5
chebi:87438				lithocholyl-CoA(4-)		InChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,26-,27-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1	lithocholoyl-CoA(4-)	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7(CC[C@@]56[H])[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	MHVCMYOMCROIEL-FYYKUXHTSA-J	C45H70N7O18P3S	1122.063	lithocholyl-coenzyme A(4-)	lithocholyl-CoA	lithocholoyl-coenzyme A(4-)		chebi:58342		pmid	11980911;	;formula	C45H70N7O18P3S
chebi:103634				N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		InChI=1S/C32H47N5O6/c1-21(2)34-32(41)35-26-10-11-28-27(17-26)31(40)37(23(4)20-38)18-22(3)29(42-16-8-7-9-24(5)43-28)19-36(6)30(39)25-12-14-33-15-13-25/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H2,34,35,41)/t22-,23+,24+,29-/m0/s1	C32H47N5O6	TYGOPRMPKRHVEQ-SEAFADMZSA-N	597.747	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3		chebi:24995		lincs	LSM-14978;	;formula	C32H47N5O6
chebi:35672		chebi:6465	chebi:18577		(4R)-limonene 1,2-epoxide		Limonene-1,2-epoxide	(+)-limonene oxide	1,2-epoxy-4betaH-p-menth-8-ene	CCEFMUBVSUDRLG-XNWIYYODSA-N	152.23344	[H][C@]1(CCC2(C)OC2C1)C(C)=C	C10H16O	(4R)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane	(4R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane	(R)-(+)-limonene oxide	Limonene oxide	InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m1/s1	(4R)-Limonene-1,2-epoxide		chebi:16431		um-bbd_compid	c0672;	;pdbechem	LEO;	;kegg	C07271;	;formula	C10H16O	152.23344;	;lipid_maps_instance	LMPR0102090015;	;cas	1195-92-2;	;reaxys	6053095;	;pmid	16780354
chebi:112936				1-[(4-chlorophenyl)-oxomethyl]-N-[4-(1-piperidinylsulfonyl)phenyl]-3-piperidinecarboxamide		C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3CCCN(C3)C(=O)C4=CC=C(C=C4)Cl	InChI=1S/C24H28ClN3O4S/c25-20-8-6-18(7-9-20)24(30)27-14-4-5-19(17-27)23(29)26-21-10-12-22(13-11-21)33(31,32)28-15-2-1-3-16-28/h6-13,19H,1-5,14-17H2,(H,26,29)	C24H28ClN3O4S	490.017	BDQMSTOKANDUKD-UHFFFAOYSA-N		chebi:22702		lincs	LSM-24346;	;formula	C24H28ClN3O4S
chebi:62302				alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		(Gal)4 (Glc)1 (GlcNAc)2 (Cer)1	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	VI3Gala-nLc6-Cer	alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	C65H112N3O38R	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	1543.58210		chebi:36640		kegg	G00678;	;pmid	9076511	3164721;	;formula	C65H112N3O38R
chebi:118409				N-[(2R,3S,6R)-6-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridinecarboxamide		BVWTUHQTVRXDSV-AOIWGVFYSA-N	InChI=1S/C21H24FN3O4/c22-15-5-3-4-14(10-15)12-24-20(27)11-16-7-8-17(19(13-26)29-16)25-21(28)18-6-1-2-9-23-18/h1-6,9-10,16-17,19,26H,7-8,11-13H2,(H,24,27)(H,25,28)/t16-,17+,19+/m1/s1	C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCC2=CC(=CC=C2)F)CO)NC(=O)C3=CC=CC=N3	C21H24FN3O4	401.432				lincs	LSM-29858;	;formula	C21H24FN3O4
chebi:60175		chebi:339899		5-hydroxylysine		hydroxylysine	NCC(O)CCC(N)C(O)=O	YSMODUONRAFBET-UHFFFAOYSA-N	2,6-diamino-5-hydroxyhexanoic acid	162.18700	C6H14N2O3	5-hydroxylysine	5-hydroxy-2,6-diaminohexanoic acid	Hyl	InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)		chebi:86498		metacyc	CPD-7689;	;formula	162.18700	C6H14N2O3
chebi:88645				PI(18:1(9Z)/18:3(9Z,12Z,15Z))		PI(18:1n9/18:3n3)	C45H79O13P	PI(18:1/18:3)	1-Oleoyl-2-a-linolenoyl-sn-glycero-3-phosphoinositol	[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(18:1/18:3)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])(O)=O	PIno(18:1w9/18:3w3)	859.076	PI(18:1w9/18:3w3)	1-(9Z-Octadecenoyl)-2-(9Z,12Z,15Z-octadeatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(18:1n9/18:3n3)	1-Oleoyl-2-alpha-linolenoyl-sn-glycero-3-phosphoinositol	InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,37,40-45,48-52H,3-5,7,9-11,13,15-16,21-36H2,1-2H3,(H,53,54)/b8-6-,14-12-,19-17-,20-18-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	GOWNAKLKHNFBLL-UJAKPBMDSA-N	Phosphatidylinositol(36:4)	Phosphatidylinositol(18:1/18:3)	PIno(36:4)	PI(36:4)	Phosphatidylinositol(18:1w9/18:3w3)	PIno(18:1n9/18:3n3)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09840;	;metacyc	Phosphatidylinositols;	;formula	C45H79O13P;	;pmid	20671299
chebi:114771				N-methyl-N-[5-(2-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-oxolanecarboxamide		290.342	C13H14N4O2S	InChI=1S/C13H14N4O2S/c1-17(12(18)9-5-7-19-8-9)13-16-15-11(20-13)10-4-2-3-6-14-10/h2-4,6,9H,5,7-8H2,1H3	CN(C1=NN=C(S1)C2=CC=CC=N2)C(=O)C3CCOC3	NQUVOUKOXGTLEL-UHFFFAOYSA-N				lincs	LSM-26233;	;formula	C13H14N4O2S
chebi:4786		chebi:123355		enalaprilat (anhydrous)		Enalaprilat	enalaprilat	C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O	InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1	enalapril acid	enalaprilate	enalaprilatum	C18H24N2O5	348.39360	LZFZMUMEGBBDTC-QEJZJMRPSA-N	enalapril diacid	enalaprilat anhydrous	N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-L-proline		chebi:46761	chebi:35692		beilstein	3656856;	;pdbechem	EAL;	;kegg	C11720;	;formula	348.39360	C18H24N2O5;	;drugbank	DB00584;	;cas	76420-72-9;	;patent	US4374829	EP12401;	;lincs	LSM-6026
chebi:100902				1-[(2R,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2-methoxyphenyl)urea		InChI=1S/C22H29N3O6S/c1-30-20-10-6-5-9-18(20)24-22(27)25-19-12-11-16(31-21(19)15-26)13-14-23-32(28,29)17-7-3-2-4-8-17/h2-10,16,19,21,23,26H,11-15H2,1H3,(H2,24,25,27)/t16-,19-,21-/m0/s1	C22H29N3O6S	XDPGLRIFEVLTPI-LRQRDZAKSA-N	463.549	COC1=CC=CC=C1NC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3				lincs	LSM-12276;	;formula	C22H29N3O6S
chebi:101067				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclopentylacetamide		InChI=1S/C20H28N2O6S/c1-29(25,26)22-13-6-7-17-15(8-13)16-9-14(27-18(11-23)20(16)28-17)10-19(24)21-12-4-2-3-5-12/h6-8,12,14,16,18,20,22-23H,2-5,9-11H2,1H3,(H,21,24)/t14-,16-,18-,20+/m0/s1	424.513	C20H28N2O6S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NC4CCCC4	BEWGTMHICYCEOA-PFSLXQJOSA-N		chebi:35358		lincs	LSM-12439;	;formula	C20H28N2O6S
chebi:94780				(13S)-13-hydroxyoctadeca-9,11-dienoic acid		HNICUWMFWZBIFP-KRWDZBQOSA-N	C18H32O3	296.446	CCCCC[C@@H](C=CC=CCCCCCCCC(=O)O)O	InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/t17-/m0/s1				lincs	LSM-5921;	;formula	C18H32O3
chebi:72296				apixaban		C25H25N5O4	apixabanum	BMS-562247-01	BMS 562247-01	459.49710	QNZCBYKSOIHPEH-UHFFFAOYSA-N	InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)	BMS-562247	1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide	apixaban	Eliquis	COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)N1CCCCC1=O		chebi:35618	chebi:24995		wikipedia	Apixaban;	;pdbechem	GG2;	;kegg	D03213;	;formula	C25H25N5O4;	;drugbank	DB06605;	;cas	503612-47-3;	;patent	WO2007022165	WO2010030983	WO2008031782	US2007259913;	;pmid	23292264	22250655	22759198	23033347	23179181	23043068	23292752	23218999	23212107	23344716	22398784	21985171	23342716	23337923	21954450	21318583	23305476	23351997	23312927	22686618;	;reaxys	11244786
chebi:96799				3-cyclopentyl-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3CCCC3)N=N2)[C@H](C)CO	C22H38N6O4	450.576	InChI=1S/C22H38N6O4/c1-16-11-28(17(2)14-29)21(30)9-6-10-27-12-19(24-25-27)15-32-20(16)13-26(3)22(31)23-18-7-4-5-8-18/h12,16-18,20,29H,4-11,13-15H2,1-3H3,(H,23,31)/t16-,17+,20-/m0/s1	NHKODMKPZBXGEI-QKLQHJQFSA-N		chebi:24995		lincs	LSM-8178;	;formula	C22H38N6O4
chebi:124102				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		InChI=1S/C31H34F3N5O5/c1-19-16-39(20(2)18-40)28(41)15-22-14-25(36-29(42)21-10-12-35-13-11-21)8-9-26(22)44-27(19)17-38(3)30(43)37-24-6-4-23(5-7-24)31(32,33)34/h4-14,19-20,27,40H,15-18H2,1-3H3,(H,36,42)(H,37,43)/t19-,20+,27-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	613.629	C31H34F3N5O5	WSQKSOCZDSLUAF-VKIDHGPPSA-N				lincs	LSM-35544;	;formula	C31H34F3N5O5
chebi:123369				[3-amino-6-(4-methoxyphenyl)-2-thieno[2,3-b]pyridinyl]-(3,4-dimethoxyphenyl)methanone		OEFWIJZKAIUFBL-UHFFFAOYSA-N	InChI=1S/C23H20N2O4S/c1-27-15-7-4-13(5-8-15)17-10-9-16-20(24)22(30-23(16)25-17)21(26)14-6-11-18(28-2)19(12-14)29-3/h4-12H,24H2,1-3H3	COC1=CC=C(C=C1)C2=NC3=C(C=C2)C(=C(S3)C(=O)C4=CC(=C(C=C4)OC)OC)N	420.483	C23H20N2O4S				lincs	LSM-34811;	;formula	C23H20N2O4S
chebi:128237				[(3aR,4R,9bR)-8-(1-cyclohexenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone		InChI=1S/C24H32N2O2/c27-15-22-19-12-13-26(24(28)17-8-4-5-9-17)23(19)20-14-18(10-11-21(20)25-22)16-6-2-1-3-7-16/h6,10-11,14,17,19,22-23,25,27H,1-5,7-9,12-13,15H2/t19-,22+,23-/m1/s1	380.524	C1CCC(=CC1)C2=CC3=C(C=C2)N[C@H]([C@@H]4[C@H]3N(CC4)C(=O)C5CCCC5)CO	C24H32N2O2	MBOUMWGNLQBXQR-WTIAFYNJSA-N				lincs	LSM-39792;	;formula	C24H32N2O2
chebi:83076				(3E)-dec-3-en-1-yl hydrogen sulfate		(3E)-dec-3-en-1-yl hydrogen sulfate	C10H20O4S	236.32800	WSBCIWCIAPMFLY-BQYQJAHWSA-N	CCCCCC\\C=C\\CCOS(O)(=O)=O	InChI=1S/C10H20O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h7-8H,2-6,9-10H2,1H3,(H,11,12,13)/b8-7+		chebi:25704	chebi:26819		reaxys	8134607;	;formula	C10H20O4S
chebi:68975				Biexcisusin A, (rel)-		903.05980	C48H70O16	InChI=1S/C48H70O16/c1-21(49)61-30-14-26-18-46(20-28(54)35-41(5,6)32(62-22(2)50)15-31(56)43(35,9)38(30)46)40(58)48(26,60)12-11-47(59)25-13-27(53)37-44(10)34(64-24(4)52)16-33(63-23(3)51)42(7,8)36(44)29(55)19-45(37,17-25)39(47)57/h25-38,53-56,59-60H,11-20H2,1-10H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,43+,44+,45-,46-,47-,48-/m0/s1	XZEKVUGXYUJKNA-VMAKWLQMSA-N	[H][C@]12C[C@H](O)[C@@]3([H])[C@]4(C)[C@H](C[C@H](OC(C)=O)C(C)(C)[C@@]4([H])[C@@H](O)C[C@]3(C1)C(=O)[C@]2(O)CC[C@@]1(O)C(=O)[C@@]23C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]4(C)[C@]2([H])[C@H](C[C@@]1([H])C3)OC(C)=O)OC(C)=O)OC(C)=O				pmid	22066578;	;formula	C48H70O16
chebi:84492				4-hydroxy-3-all-trans-hexaprenylbenzoate		545.81550	4-hydroxy-3-all-trans-hexaprenylbenzoate	C37H53O3	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(ccc1O)C([O-])=O	3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4-hydroxybenzoate	InChI=1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/p-1/b29-15+,30-17+,31-19+,32-21+,33-23+	LKMQQQABIGIHGL-LAAQXVIISA-M		chebi:24675		metacyc	3-HEXAPRENYL-4-HYDROXYBENZOATE;	;formula	C37H53O3
chebi:28676		chebi:22448	chebi:10218		alpha-cellobiose		4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose	C12H22O11	1-beta-D-Glucopyranosyl-4-alpha-D-glucopyranose	342.29648	alpha-Cellobiose	beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12+/m1/s1	GUBGYTABKSRVRQ-MFRLZQSSSA-N		chebi:17057		beilstein	1292751;	;pdbechem	CBK;	;kegg	C06421	G00289;	;reaxys	1292751;	;formula	C12H22O11
chebi:58014				1-alkyl-sn-glycerol 3-phosphate(2-)		1-alkyl-sn-glycerol 3-phosphate dianions	1-alkyl-sn-glycerol 3-phosphate anion	1-O-alkyl-sn-glycero-3-phosphate	1-alkyl-sn-glycerol 3-phosphate anions	O[C@H](CO[*])COP([O-])([O-])=O	1-alkyl-sn-glycerol 3-phosphate dianion	C3H6O6PR		chebi:78168	chebi:77576		formula	C3H6O6PR
chebi:35681		chebi:13425	chebi:8741	chebi:26617	chebi:9077	chebi:13686	chebi:58662		secondary alcohol		30.02600	CH2OR2	a secondary alcohol	Secondary alcohol	OC([*])[*]	secondary alcohols	58.07910	R-CHOH-R'		chebi:30879		kegg	C00432	C01612;	;formula	CH2OR2	30.02600
chebi:61523				(heptosyl)2-(KDO)2-lipid A		L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A	InChI=1S/C124H226N2O51P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)164-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)168-115-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)163-95(140)67-61-55-49-43-36-30-24-18-12-6)117(161-79-91-102(145)114(167-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(165-91)177-179(158,159)160)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)166-92(113(115)176-178(155,156)157)80-162-123(121(151)152)74-90(173-124(122(153)154)73-85(133)101(144)110(174-124)88(136)77-129)112(111(175-123)89(137)78-130)171-120-107(150)116(106(149)109(170-120)87(135)76-128)172-119-105(148)103(146)104(147)108(169-119)86(134)75-127/h81-92,99-120,127-137,144-150H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,151,152)(H,153,154)(H2,155,156,157)(H2,158,159,160)/t81-,82-,83-,84-,85-,86+,87+,88-,89-,90-,91-,92-,99-,100-,101-,102-,103+,104+,105+,106-,107+,108-,109-,110-,111-,112-,113-,114-,115-,116+,117-,118-,119-,120-,123-,124-/m1/s1	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO	C124H226N2O51P2	2623.05160	HHPCMWTVGVTYIC-CFEULOSXSA-N	(Hep)2-(KDO)2-lipid A		chebi:25051	chebi:87659	chebi:87691		formula	C124H226N2O51P2
chebi:57879				4-methylene-L-glutamine zwitterion		158.15520	CEVQXWMPODOBRM-BYPYZUCNSA-N	InChI=1S/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1	(2S)-2-azaniumyl-4-carbamoylpent-4-enoate	(2S)-2-ammonio-4-carbamoylpent-4-enoate	NC(=O)C(=C)C[C@H]([NH3+])C([O-])=O	C6H10N2O3				formula	C6H10N2O3
chebi:16120		chebi:24328	chebi:14323	chebi:12156	chebi:20623		5-oxopentanoate		5-oxopentanoate	[H]C(=O)CCCC([O-])=O	5-oxovalerate	C5H7O3	InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)/p-1	115.10728	VBKPPDYGFUZOAJ-UHFFFAOYSA-M		chebi:71944	chebi:35975	chebi:76309	chebi:25798		kegg	C03273;	;formula	C5H7O3
chebi:93332				N-[4-chloro-2-[oxo(1H-pyrrol-2-yl)methyl]phenyl]propanamide		LMTOAONNZNBTFH-UHFFFAOYSA-N	C14H13ClN2O2	CCC(=O)NC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CN2	276.719	InChI=1S/C14H13ClN2O2/c1-2-13(18)17-11-6-5-9(15)8-10(11)14(19)12-4-3-7-16-12/h3-8,16H,2H2,1H3,(H,17,18)		chebi:76224		lincs	LSM-3694;	;formula	C14H13ClN2O2
chebi:107326				1-ethyl-3-[[[(phenylmethyl)amino]-sulfanylidenemethyl]amino]thiourea		InChI=1S/C11H16N4S2/c1-2-12-10(16)14-15-11(17)13-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,12,14,16)(H2,13,15,17)	HNVKQXJBINMTGG-UHFFFAOYSA-N	C11H16N4S2	CCNC(=S)NNC(=S)NCC1=CC=CC=C1	268.404				lincs	LSM-18680;	;formula	C11H16N4S2
chebi:92903				3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one		InChI=1S/C13H10N2O/c16-13-11(8-9-4-3-7-14-9)10-5-1-2-6-12(10)15-13/h1-8,14H,(H,15,16)	C13H10N2O	C1=CC=C2C(=C1)C(=CC3=CC=CN3)C(=O)N2	210.232	SEZFNTZQMWJIAI-UHFFFAOYSA-N				lincs	LSM-3149;	;formula	C13H10N2O
chebi:119762				N-[[(2S,3S)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		InChI=1S/C26H37N3O5/c1-17-14-29(18(2)16-30)26(32)22-12-21(19-6-4-5-7-19)13-27-24(22)34-23(17)15-28(3)25(31)20-8-10-33-11-9-20/h6,12-13,17-18,20,23,30H,4-5,7-11,14-16H2,1-3H3/t17-,18-,23+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	471.590	C26H37N3O5	UTNRSLHBUZLCKT-IUKKYPGJSA-N		chebi:35618		lincs	LSM-31206;	;formula	C26H37N3O5
chebi:47555				3-[(5E)-5-\{[5-(4-chlorophenyl)furan-2-yl]methylidene\}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid		3-[(5E)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid	(E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID	393.86622	YZLFZFALAZYTCI-ZROIWOOFSA-N	[H]OC(=O)C([H])([H])C([H])([H])N1C(=S)S\\C(=C(\\[H])c2oc(c([H])c2[H])-c2c([H])c([H])c(Cl)c([H])c2[H])C1=O	InChI=1S/C17H12ClNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9-	C17H12ClNO4S2				pdbechem	MFM;	;formula	C17H12ClNO4S2
chebi:43532				N-(\{4-[(1S)-4-(2,4-diamino-6-hydroxypyrimidin-5-yl)-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl\}carbonyl)-L-gamma-glutamyl-gamma-glutamylglutamic acid		DJAOVLPLLJHHPY-NMLBUPMWSA-N	InChI=1S/C32H40F3N7O14/c33-32(34,35)31(55,56)17(3-1-2-16-24(36)41-30(37)42-26(16)48)14-4-6-15(7-5-14)25(47)40-20(29(53)54)9-12-22(44)38-18(27(49)50)8-11-21(43)39-19(28(51)52)10-13-23(45)46/h4-7,17-20,55-56H,1-3,8-13H2,(H,38,44)(H,39,43)(H,40,47)(H,45,46)(H,49,50)(H,51,52)(H,53,54)(H5,36,37,41,42,48)/t17-,18+,19+,20-/m0/s1	C32H40F3N7O14	[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)c1c([H])c([H])c(c([H])c1[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])c1c(O[H])nc(nc1N([H])[H])N([H])[H])C(O[H])(O[H])C(F)(F)F)C(=O)O[H])C(=O)O[H])C(=O)O[H]	N-({4-[(1S)-4-(2,4-diamino-6-hydroxypyrimidin-5-yl)-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl}carbonyl)-L-gamma-glutamyl-gamma-glutamylglutamic acid	803.69399	N-{4-4-(2,4-DIAMINO-6-OXO-1,6-DIHYDRO-PYRIMIDIN-5-YL)-1-(2,2,2-TRIFLUORO-1,1-DIHYDROXY-ETHYL)-BUT-2-YL-BENZOYL}-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GLUTAMIC ACID		chebi:47923		pdbechem	KT3;	;formula	C32H40F3N7O14
chebi:10432				2-naphthol		naphthalen-2-ol	2-Naphthol	C10H8O	JWAZRIHNYRIHIV-UHFFFAOYSA-N	InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H	beta-Naphthol	2-naphthalenol	2-hydroxynaphthalene	beta-hydroxynaphthalene	Oc1ccc2ccccc2c1	144.16992	beta-naphthol		chebi:35682		wikipedia	2-Naphthol;	;beilstein	742134;	;kegg	C11713;	;hmdb	HMDB12322;	;gmelin	27395;	;formula	C10H8O;	;cas	135-19-3;	;pmid	22740618	18515997	14751800;	;reaxys	742134
chebi:72449				malachite green		CI Basic Green 4	C23H25ClN2	malachite green chloride salt	[Cl-].CN(C)c1ccc(cc1)C(c1ccccc1)=C1C=CC(C=C1)=[N+](C)C	diamond green B	victoria green B	FDZZZRQASAIRJF-UHFFFAOYSA-M	(4-(4-Dimethylaminobenzhydriylidene)cyclohexa-2,5-dienylidene)dimethylammonium chloride	4-{[4-(dimethylamino)phenyl](phenyl)methylene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride	C.I. 42000	InChI=1S/C23H25N2.ClH/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;/h5-17H,1-4H3;1H/q+1;/p-1	(4-(alpha-(4-Dimethylamino)phenyl)benzylidene)cyclohexa-2,5-dien-1-ylidene dimethylammonium chloride	C.I. Basic Green 4	Basic Green 4	364.91100	CI 42000	malachite green chloride				wikipedia	Malachite_green;	;kegg	C18367;	;formula	C23H25ClN2;	;cas	569-64-2;	;patent	WO2008063374;	;pmid	23323052	26057094	23286983	25757145	26003716	25441361	25462308	25497025	25409587	23122763	23203820	25699703	22623907	22236952	26254991	25218224	25938698	25128680	23199816	26250058	25697373	26185924	25542168	25748983	25236201	23296502	25945894	22526306;	;reaxys	3580148
chebi:117724				N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		C30H45N3O6S	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)C	575.762	InChI=1S/C30H45N3O6S/c1-21-10-13-26(14-11-21)40(36,37)31-25-12-15-28-27(17-25)30(35)33(23(3)20-34)18-22(2)29(19-32(5)6)38-16-8-7-9-24(4)39-28/h10-15,17,22-24,29,31,34H,7-9,16,18-20H2,1-6H3/t22-,23+,24+,29+/m1/s1	PRCUBQSECBZBSK-MSCBGTKOSA-N		chebi:24995		lincs	LSM-29173;	;formula	C30H45N3O6S
chebi:106781				4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		573.689	C29H46F3N3O5	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H](CCCCO1)C)[C@H](C)CO)C	ZWQRBFIYGZIGKO-MSZDEVHKSA-N	InChI=1S/C29H46F3N3O5/c1-6-14-34(5)18-26-20(2)17-35(21(3)19-36)28(38)24-16-23(33-27(37)12-13-29(30,31)32)10-11-25(24)40-22(4)9-7-8-15-39-26/h10-11,16,20-22,26,36H,6-9,12-15,17-19H2,1-5H3,(H,33,37)/t20-,21+,22-,26-/m0/s1		chebi:24995		lincs	LSM-18136;	;formula	C29H46F3N3O5
chebi:58573				kaempferol oxoanion		Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-olate	kaempferol	C15H9O6	285.22840	IYRMWMYZSQPJKC-UHFFFAOYSA-M	InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H/p-1		chebi:58588		formula	C15H9O6
chebi:59436				L-lactyl-2-diphospho-5'-guanosine		515.26320	C13H19N5O13P2	C[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)C(O)=O	5'-O-[({[(1S)-1-carboxyethoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]guanosine	(S)-lactyl-2-diphospho-5'-guanosine	JAIRGSHHKMPRGE-LJRSMJOYSA-N	InChI=1S/C13H19N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3-5,7-8,11,19-20H,2H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H3,14,16,17,21)/t4-,5+,7+,8+,11+/m0/s1	(2S)-lactyl-2-diphospho-5'-guanosine		chebi:36952	chebi:24458		kegg	C19155;	;formula	C13H19N5O13P2
chebi:122606				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide		InChI=1S/C24H32N4O6/c1-6-22(29)28-12-15(2)21(32-5)13-27(4)24(31)18-11-17(7-8-19(18)33-14-16(28)3)26-23(30)20-9-10-25-34-20/h7-11,15-16,21H,6,12-14H2,1-5H3,(H,26,30)/t15-,16+,21-/m1/s1	UHTLRATWDOHEGX-VWKPWSFCSA-N	472.535	CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NO3)OC[C@@H]1C)C)OC)C	C24H32N4O6		chebi:24995		lincs	LSM-34049;	;formula	C24H32N4O6
chebi:61613				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp		UQBIAGWOJDEOMN-CCFXQEQMSA-N	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose	(Man)3	OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17-,18-/m1/s1	504.43710	C18H32O16	alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man				kegg	G00418;	;pmid	2164449	8898075	1368530;	;formula	C18H32O16;	;reaxys	4215899
chebi:126210				(2R)-2-[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC=CC=C3)[C@H](C)CO	JYSCHNUNWNBHFC-XLGIIRLISA-N	499.667	C27H37N3O4S	InChI=1S/C27H37N3O4S/c1-21-17-30(22(2)20-31)35(32,33)27-14-13-23(12-9-15-28(3)4)16-25(27)34-26(21)19-29(5)18-24-10-7-6-8-11-24/h6-8,10-11,13-14,16,21-22,26,31H,15,17-20H2,1-5H3/t21-,22-,26-/m1/s1				lincs	LSM-37777;	;formula	C27H37N3O4S
chebi:132275				(14R,15S)-EET		14R,15S-epoxy-5Z,8Z,11Z-eicosatrienoic acid	InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-/t18-,19+/m0/s1	C20H32O3	14R,15S-EpETrE	(14R,15S)-EpETrE	(14R,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid	(5Z,8Z,11Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid	C(CCC)C[C@H]1[C@@H](C/C=C\\C/C=C\\C/C=C\\CCCC(O)=O)O1	JBSCUHKPLGKXKH-LLZJRKGESA-N	14R,15S-Epoxy-5Z,8Z,11Z-eicosatrienoic acid	(14R,15S)-epoxy-(5Z,8Z,11Z)-eicosatrienoic acid	14(S),15(R)-EET	320.467		chebi:34157		lipid_maps_instance	LMFA03080001;	;hmdb	HMDB02283;	;pmid	17322420	8022846	12388250	8395243	11509673	16143653	20972997	11060896;	;formula	C20H32O3;	;reaxys	4703443
chebi:65529				bruceolide		C21H26O10	InChI=1S/C21H26O10/c1-7-8-4-10-20-6-30-21(18(28)29-3,15(20)13(25)17(27)31-10)16(26)12(24)14(20)19(8,2)5-9(22)11(7)23/h8,10,12-16,23-26H,4-6H2,1-3H3/t8-,10+,12+,13+,14+,15+,16-,19-,20+,21-/m0/s1	methyl (11beta,12alpha,15beta)-3,11,12,15-tetrahydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate	COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	438.42510	Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxo-, methyl ester,(11beta,12alpha,15beta)-	YLWQKYSDNGHLAO-PWRINDRCSA-N		chebi:25248	chebi:33823	chebi:18946	chebi:37407	chebi:51689		cas	25514-28-7;	;pmid	11227768	9871598	2062960	3325613	9313855;	;formula	C21H26O10;	;reaxys	4601028
chebi:59981				2-acetylpyrrole		1-(2-Pyrrolyl)-1-ethanone	109.12590	2-Pyrrolyl methyl ketone	1-(1H-Pyrrol-2-yl)ethan-1-one	2-Pyrrolylethanone	InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3	2-Acetyl-1H-pyrrole	IGJQUJNPMOYEJY-UHFFFAOYSA-N	1-(1H-pyrrol-2-yl)1-ethanone	1-(1H-pyrrole-2-yl)-ethanone	C6H7NO	CC(=O)c1ccc[nH]1	1-(1H-Pyrrol-2-yl)ethanone	Pyrrole-alpha-methyl ketone	Methyl pyrrol-2-yl ketone		chebi:51867	chebi:76224		cas	1072-83-9;	;beilstein	1882;	;gmelin	50167;	;formula	C6H7NO;	;pmid	2917974
chebi:91482				6-[(2-fluorophenyl)methyl]-2-(1-hydroxyethyl)-4-methyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone		CC(C1=CC2=C(S1)C3=C(N2C)C(=O)N(N=C3)CC4=CC=CC=C4F)O	357.404	JSCKNKLLUFQKEX-UHFFFAOYSA-N	InChI=1S/C18H16FN3O2S/c1-10(23)15-7-14-17(25-15)12-8-20-22(18(24)16(12)21(14)2)9-11-5-3-4-6-13(11)19/h3-8,10,23H,9H2,1-2H3	C18H16FN3O2S				lincs	LSM-1250;	;formula	C18H16FN3O2S
chebi:78387				1-hexadecyl-2-acetyl-sn-glycero-3-phosphoethanolamine zwitterion		InChI=1S/C23H48NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-28-20-23(31-22(2)25)21-30-32(26,27)29-19-17-24/h23H,3-21,24H2,1-2H3,(H,26,27)/t23-/m1/s1	(2R)-2-acetoxy-3-(hexadecyloxy)propyl 2-azaniumylethyl phosphate	CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[NH3+])OC(C)=O	1-palmityl-2-acetyl-sn-glycero-3-phosphoethanolamine zwitterion	LEBRETLBLINJDM-HSZRJFAPSA-N	1-O-hexadecyl-2-acetyl-sn-glycero-3-phosphoethanolamine	481.60350	C23H48NO7P		chebi:60520		formula	C23H48NO7P
chebi:127026				1-[(1R,2aR,8bR)-4-[cyclohexyl(oxo)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-(2-pyridinyl)ethanone		C1CCC(CC1)C(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)CC4=CC=CC=N4)CO)C5=CC=CC=C52	C25H29N3O3	419.517	InChI=1S/C25H29N3O3/c29-16-22-24-19-11-4-5-12-20(19)27(25(31)17-8-2-1-3-9-17)15-21(24)28(22)23(30)14-18-10-6-7-13-26-18/h4-7,10-13,17,21-22,24,29H,1-3,8-9,14-16H2/t21-,22-,24+/m0/s1	BPUUUXSWLRTDPM-WPFOTENUSA-N				lincs	LSM-38589;	;formula	C25H29N3O3
chebi:31815				Melitracen hydrochloride		C21H25N.HCl	Melitracen hydrochloride				cas	10563-70-9;	;kegg	D01110;	;formula	C21H25N.HCl
chebi:125563				2-(2,4-dimethoxyphenyl)acetic acid		ZFXFMGARFHRTTO-UHFFFAOYSA-N	InChI=1S/C10H12O4/c1-13-8-4-3-7(5-10(11)12)9(6-8)14-2/h3-4,6H,5H2,1-2H3,(H,11,12)	COC1=CC(=C(C=C1)CC(=O)O)OC	196.200	C10H12O4		chebi:51681		lincs	LSM-37093;	;formula	C10H12O4
chebi:131873				EpETE(1-)		EpETE anion	epoxyicosatetraenoates	EpETE anions	epoxyicosatetraenoate	epoxyeicosatetraenoate		chebi:62937		formula	
chebi:114096				LSM-25528		415.570	LEJJQXLHUPRDAY-NPPFBWRTSA-N	C24H37N3O3	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)CC3CCCC3)C)[C@@H](C)CO	InChI=1S/C24H37N3O3/c1-5-8-20-11-21-23(25-12-20)30-22(15-26(4)14-19-9-6-7-10-19)17(2)13-27(24(21)29)18(3)16-28/h5,8,11-12,17-19,22,28H,6-7,9-10,13-16H2,1-4H3/t17-,18-,22+/m0/s1		chebi:35618		lincs	LSM-25528;	;formula	C24H37N3O3
chebi:102770				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		SWOCEPZEXMNKQZ-GRTAZNFBSA-N	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	C27H34N4O5	InChI=1S/C27H34N4O5/c32-17-24-26-22(14-20(35-24)15-25(33)29-9-12-31-10-2-1-3-11-31)21-13-19(6-7-23(21)36-26)30-27(34)18-5-4-8-28-16-18/h4-8,13,16,20,22,24,26,32H,1-3,9-12,14-15,17H2,(H,29,33)(H,30,34)/t20-,22+,24+,26-/m1/s1	494.584				lincs	LSM-14116;	;formula	C27H34N4O5
chebi:87544				2-acetoxypropanal		1-oxopropan-2-yl acetate	InChI=1S/C5H8O3/c1-4(3-6)8-5(2)7/h3-4H,1-2H3	1-formylethyl acetate	116.11520	alpha-acetoxypropionaldehyde	FXPPNKAYSGWCQG-UHFFFAOYSA-N	C5H8O3	CC(OC(C)=O)C=O		chebi:47622	chebi:17478		cas	22094-23-1;	;patent	EP0103891;	;reaxys	1701193;	;formula	C5H8O3
chebi:21184				Janus Green B chloride		InChI=1S/C30H31N6.ClH/c1-5-35(6-2)26-17-19-28-30(21-26)36(25-10-8-7-9-11-25)29-20-23(14-18-27(29)31-28)33-32-22-12-15-24(16-13-22)34(3)4;/h7-21H,5-6H2,1-4H3;1H/q+1;/p-1	Janus Green V	511.06028	XXACTDWGHQXLGW-UHFFFAOYSA-M	Janus Green B	[Cl-].CCN(CC)c1ccc2nc3ccc(cc3[n+](-c3ccccc3)c2c1)\\N=N\\c1ccc(cc1)N(C)C	3-(diethylamino)-7-((p-(dimethylamino)phenyl)azo)-5-phenylphenazinium chloride	3-(diethylamino)-7-{(E)-[4-(dimethylamino)phenyl]diazenyl}-5-phenylphenazin-5-ium chloride	3-(diethylamino)-7-((4-(dimethylamino)phenyl)azo)-5-phenylphenazinium chloride	C30H31ClN6				beilstein	9748061;	;patent	US2882209;	;formula	C30H31ClN6;	;cas	2869-83-2
chebi:86376				(10E,12Z)-hexadecadienoyl-CoA		C37H62N7O17P3S	CCC\\C=C/C=C\\CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(10E,12Z)-hexadecadienoyl-coenzyme A	(10E,12Z)-hexadeca-10,12-dienoyl-CoA	InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h6-9,24-26,30-32,36,47-48H,4-5,10-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b7-6-,9-8-/t26-,30-,31-,32+,36-/m1/s1	BYTPWDGOFOHVBJ-KMDFORPKSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(10E,12Z)-hexadeca-10,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(10E,12Z)-hexadeca-10,12-dienoyl-coenzyme A	1001.91100		chebi:33184	chebi:51006		metacyc	CPD-16002;	;formula	C37H62N7O17P3S
chebi:105411				LSM-16774		C27H26N2O5S	CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC=C(C=C3)N4C(=O)[C@@H]5[C@@H]6C[C@H]([C@@H]5C4=O)C=C6	FHWYVIJGQZWILE-IFCLKOLQSA-N	490.573	InChI=1S/C27H26N2O5S/c1-2-34-27(33)22-18-5-3-4-6-19(18)35-24(22)28-23(30)14-9-11-17(12-10-14)29-25(31)20-15-7-8-16(13-15)21(20)26(29)32/h7-12,15-16,20-21H,2-6,13H2,1H3,(H,28,30)/t15-,16+,20+,21-		chebi:48470		lincs	LSM-16774;	;formula	C27H26N2O5S
chebi:97710				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=C(C=C6)OC7=CC=CC=C7	608.639	C35H32N2O8	InChI=1S/C35H32N2O8/c38-19-32-34-28(27-15-23(9-13-29(27)45-34)37-35(40)22-8-12-30-31(14-22)42-20-41-30)16-26(44-32)17-33(39)36-18-21-6-10-25(11-7-21)43-24-4-2-1-3-5-24/h1-15,26,28,32,34,38H,16-20H2,(H,36,39)(H,37,40)/t26-,28+,32-,34-/m0/s1	HZYAIKCNCGBDKG-XIIGQTTJSA-N		chebi:35618		lincs	LSM-9089;	;formula	C35H32N2O8
chebi:129767				1-[(2S,3S)-1-acetyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-phenylethanone		InChI=1S/C22H24N2O3/c1-16(26)24-19(13-25)21(18-10-6-3-7-11-18)22(24)14-23(15-22)20(27)12-17-8-4-2-5-9-17/h2-11,19,21,25H,12-15H2,1H3/t19-,21+/m1/s1	WRQVGPWQOMBXQV-CTNGQTDRSA-N	CC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)CC3=CC=CC=C3)C4=CC=CC=C4)CO	C22H24N2O3	364.438				lincs	LSM-41318;	;formula	C22H24N2O3
chebi:63491				[1,3]dithiolo[4,5-b]quinoxaline-2,2-diamine		[1,3]dithiolo[4,5-b]quinoxaline-2,2-diamine	NC1(N)Sc2nc3ccccc3nc2S1	C9H8N4S2	236.31700	FANJYXWENGYAAP-UHFFFAOYSA-N	InChI=1S/C9H8N4S2/c10-9(11)14-7-8(15-9)13-6-4-2-1-3-5(6)12-7/h1-4H,10-11H2				pmid	22043012;	;formula	C9H8N4S2
chebi:46840				2-carboxypyridine-4-carboxylate		2-carboxyisonicotinate	OC(=O)c1cc(ccn1)C([O-])=O	InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1	C7H4NO4	2-carboxypyridine-4-carboxylate	166.11100	MJIVRKPEXXHNJT-UHFFFAOYSA-M		chebi:46841		gmelin	1570379;	;formula	C7H4NO4
chebi:73739				3-aminooctanoic acid		C8H17NO2	FYHHDJRMDOBZJF-UHFFFAOYSA-N	InChI=1S/C8H17NO2/c1-2-3-4-5-7(9)6-8(10)11/h7H,2-6,9H2,1H3,(H,10,11)	beta-aminocaprylic acid	CCCCCC(N)CC(O)=O	159.22610	3-aminooctanoic acid	3-aminocaprylic acid	beta-aminooctanoic acid		chebi:33706	chebi:59754		pmid	1429232	12423153;	;reaxys	1760758;	;formula	C8H17NO2;	;lipid_maps_instance	LMFA01100020
chebi:110085				LSM-21512		452.547	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)CC3=CC=CC=N3)C)[C@@H](C)CO	C25H32N4O4	InChI=1S/C25H32N4O4/c1-5-8-19-11-21-24(27-13-19)33-22(17(2)14-29(25(21)32)18(3)16-30)15-28(4)23(31)12-20-9-6-7-10-26-20/h5-11,13,17-18,22,30H,12,14-16H2,1-4H3/t17-,18+,22-/m1/s1	QZTHWNUUUJWOTB-KGVIQGDOSA-N		chebi:35618		lincs	LSM-21512;	;formula	C25H32N4O4
chebi:121205				2-[[5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]thio]acetamide		C19H20N4O2S	368.455	InChI=1S/C19H20N4O2S/c20-17(24)14-26-19-22-21-18(13-25-16-9-5-2-6-10-16)23(19)12-11-15-7-3-1-4-8-15/h1-10H,11-14H2,(H2,20,24)	YCQHXTQHTUFESI-UHFFFAOYSA-N	C1=CC=C(C=C1)CCN2C(=NN=C2SCC(=O)N)COC3=CC=CC=C3		chebi:35618		lincs	LSM-32648;	;formula	C19H20N4O2S
chebi:128918				4,4,4-trifluoro-N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		536.587	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	C27H35F3N4O4	InChI=1S/C27H35F3N4O4/c1-18-14-34(19(2)17-35)26(37)13-21-12-22(32-25(36)6-9-27(28,29)30)4-5-23(21)38-24(18)16-33(3)15-20-7-10-31-11-8-20/h4-5,7-8,10-12,18-19,24,35H,6,9,13-17H2,1-3H3,(H,32,36)/t18-,19-,24+/m1/s1	SGONDPMGILSHIM-IECBHUPTSA-N				lincs	LSM-40470;	;formula	C27H35F3N4O4
chebi:126280				(6S,7S,8R)-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-4-(phenylmethyl)sulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5	486.584	C28H26N2O4S	FRCJHAJPTLPMOO-PBWSGDRGSA-N	InChI=1S/C28H26N2O4S/c31-19-26-28(24-15-13-22(14-16-24)12-11-21-7-3-1-4-8-21)25-17-29(18-27(32)30(25)26)35(33,34)20-23-9-5-2-6-10-23/h1-10,13-16,25-26,28,31H,17-20H2/t25-,26+,28+/m1/s1				lincs	LSM-37846;	;formula	C28H26N2O4S
chebi:32547				4-methylpyridine		4-Mepy	4-methylpyridine	C6H7N	4-picoline	p-methylpyridine	InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3	Cc1ccncc1	p-picoline	gamma-picoline	FKNQCJSGGFJEIZ-UHFFFAOYSA-N	93.12650		chebi:50414		wikipedia	4-Methylpyridine;	;cas	108-89-4;	;gmelin	2442;	;formula	C6H7N;	;beilstein	104586;	;pmid	23103469	16159265;	;reaxys	104586
chebi:125989				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C33H47N5O9S2/c1-23-18-38(24(2)21-39)33(40)29-17-26(35-48(41,42)32-20-36(4)22-34-32)10-15-30(29)47-25(3)9-7-8-16-46-31(23)19-37(5)49(43,44)28-13-11-27(45-6)12-14-28/h10-15,17,20,22-25,31,35,39H,7-9,16,18-19,21H2,1-6H3/t23-,24-,25+,31-/m1/s1	SFUGSXPFEQWGAS-RXDUGQIKSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC	C33H47N5O9S2	721.888		chebi:24995		lincs	LSM-37556;	;formula	C33H47N5O9S2
chebi:113494				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-phenoxybenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)[C@H](C)CO	QEXGJGRYUGYWJV-VHFRWLAGSA-N	C28H37N5O6S	571.690	InChI=1S/C28H37N5O6S/c1-21-17-32(22(2)19-34)28(35)10-7-15-33-23(16-29-30-33)20-38-27(21)18-31(3)40(36,37)26-13-11-25(12-14-26)39-24-8-5-4-6-9-24/h4-6,8-9,11-14,16,21-22,27,34H,7,10,15,17-20H2,1-3H3/t21-,22-,27-/m1/s1		chebi:35618		lincs	LSM-24901;	;formula	C28H37N5O6S
chebi:68217				Junceellolide C, (+)-, (rel)-		C26H33ClO10	InChI=1S/C26H33ClO10/c1-12-7-8-17(34-14(3)28)24(6)18(35-15(4)29)9-10-25(11-33-25)20(24)22(36-16(5)30)26(32)13(2)23(31)37-21(26)19(12)27/h7-8,13,17-22,32H,1,9-11H2,2-6H3/b8-7+/t13-,17-,18-,19-,20+,21-,22-,24-,25-,26-/m0/s1	540.98700	GTHKEJRKRGQZPU-DTAVAUEMSA-N	[H][C@@]12OC(=O)[C@H](C)[C@@]1(O)[C@@H](OC(C)=O)[C@@]1([H])[C@]3(CC[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)\\C=C\\C(=C)[C@@H]2Cl)CO3		chebi:37581		pmid	21721519;	;formula	C26H33ClO10
chebi:7849				oxolucidine B		Oxolucidine B	QRIZONDFXOOWTA-MREYPERPSA-N	(4aS,5R,7S,8aR)-1-acetyl-5-[[(2S,4aS,5R,6aR,7S,9R,10aS)-3,4,4a,5,6,6a,7,8,9,10,10a,11-dodecahydro-4a-hydroxy-9,12-dimethyl-7,5-(iminomethano)-2H-benzo[5,6]cyclohepta[1,2-b]pyridin-2-yl]methyl]decahydro-7-methylquinoline	(1R,2S,5S,9S,11R,13S,17R)-5-{[(4aS,5R,7S,8aR)-1-acetyl-7-methyldecahydroquinolin-5-yl]methyl}-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0(2,7).0(13,17)]heptadec-6-en-2-ol	C30H49N3O2	InChI=1S/C30H49N3O2/c1-18-11-22-15-29-30(35,23-16-26(22)27(12-18)32(4)17-23)8-7-24(31-29)14-21-10-19(2)13-28-25(21)6-5-9-33(28)20(3)34/h18-19,21-28,35H,5-17H2,1-4H3/t18-,19+,21-,22+,23-,24+,25+,26-,27+,28-,30+/m1/s1	483.72908	[H][C@]1(CC[C@]2(O)[C@H]3CN(C)[C@H]4C[C@H](C)C[C@@]([H])(CC2=N1)[C@@]4([H])C3)C[C@@]1([H])C[C@H](C)C[C@@]2([H])N(CCC[C@@]12[H])C(C)=O	Serratanine B		chebi:26878		kegg	C09891;	;formula	C30H49N3O2;	;cas	71384-25-3;	;pmid	10731030	15565253;	;knapsack	C00001953;	;reaxys	8600822
chebi:16525		chebi:3590	chebi:13961	chebi:23096	chebi:46136		taurochenodeoxycholic acid		taurochenodeoxycholate	Chenodeoxycholoyltaurine	2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid	taurine chenodeoxycholate	InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1	BHTRKEVKTKCXOH-BJLOMENOSA-N	taurochenodeoxycholic acid	C26H45NO6S	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O	Taurochenodeoxycholic acid	499.70464				beilstein	3228311;	;pdbechem	TUD;	;kegg	C05465;	;hmdb	HMDB00951;	;formula	C26H45NO6S;	;lipid_maps_instance	LMST05040005;	;cas	516-35-8;	;pmid	23510744	23562588	23811455	21983642	12065295;	;reaxys	3228311
chebi:112969				N-(3-methylbutyl)-6-(4-morpholinylsulfonyl)-2-pyridin-4-yl-4-quinolinecarboxamide		C24H28N4O4S	CC(C)CCNC(=O)C1=CC(=NC2=C1C=C(C=C2)S(=O)(=O)N3CCOCC3)C4=CC=NC=C4	InChI=1S/C24H28N4O4S/c1-17(2)5-10-26-24(29)21-16-23(18-6-8-25-9-7-18)27-22-4-3-19(15-20(21)22)33(30,31)28-11-13-32-14-12-28/h3-4,6-9,15-17H,5,10-14H2,1-2H3,(H,26,29)	GBMKCXVVOWPVLC-UHFFFAOYSA-N	468.571				lincs	LSM-24379;	;formula	C24H28N4O4S
chebi:101049				N-[(2S,3R)-4-[[(2R)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide		464.580	InChI=1S/C22H32N4O5S/c1-16-6-8-19(9-7-16)32(29,30)26(18(3)15-27)13-17(2)21(31-5)14-25(4)22(28)20-12-23-10-11-24-20/h6-12,17-18,21,27H,13-15H2,1-5H3/t17-,18-,21-/m1/s1	C22H32N4O5S	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)C2=NC=CN=C2)OC)[C@H](C)CO	SBBAPVWHPDIFCH-DBXWQHBBSA-N		chebi:35358		lincs	LSM-12422;	;formula	C22H32N4O5S
chebi:74811				cyanidin 3-O-beta-D-sambubioside		581.49950	Cyanidin 3-O-sambubioside	C26H29O15	OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	ZPPQIOUITZSYAO-AOBOYTTNSA-O	InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1	2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside	Cyanidin 3-sambubioside		chebi:71506		kegg	C20490;	;hmdb	HMDB37976;	;formula	C26H29O15;	;cas	33012-73-6;	;reaxys	3898420;	;pmid	23561151	20228037	19807153	22900515	22980784
chebi:97890				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		IELDZLYSVNRCSJ-RRZHCZHMSA-N	C22H24F2N2O6S	InChI=1S/C22H24F2N2O6S/c1-33(29,30)26-14-3-5-19-16(7-14)17-8-15(31-20(11-27)22(17)32-19)9-21(28)25-10-12-6-13(23)2-4-18(12)24/h2-7,15,17,20,22,26-27H,8-11H2,1H3,(H,25,28)/t15-,17-,20+,22+/m0/s1	482.499	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=C(C=CC(=C4)F)F		chebi:35358		lincs	LSM-9269;	;formula	C22H24F2N2O6S
chebi:117859				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27-,33-/m0/s1	LFCBJIZGBQWHQM-IZPIQJOWSA-N	C35H46N4O5	602.765	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-29308;	;formula	C35H46N4O5
chebi:17520		chebi:8106	chebi:14785	chebi:26011		phenylthioacetohydroximic acid		O\\N=C(/S)Cc1ccccc1	C8H9NOS	IHTJGIKQNHDTSX-UHFFFAOYSA-N	Phenylthioacetohydroximate	InChI=1S/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)	167.22920	N-hydroxy-2-phenylethanimidothioic acid		chebi:22179		kegg	C03719;	;knapsack	C00007672;	;formula	C8H9NOS
chebi:113737				(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		431.612	C25H41N3O3	ISZUZFSFVMPJQK-JXQFQVJHSA-N	InChI=1S/C25H41N3O3/c1-18-14-28(19(2)17-29)25(30)22-13-21(26(3)4)11-12-23(22)31-24(18)16-27(5)15-20-9-7-6-8-10-20/h11-13,18-20,24,29H,6-10,14-17H2,1-5H3/t18-,19-,24-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3CCCCC3)[C@@H](C)CO		chebi:23665		lincs	LSM-25169;	;formula	C25H41N3O3
chebi:78066				octacosahexaenoate		C28H43O2	[O-]C([*])=O	411.6398		chebi:76567	chebi:58950		formula	C28H43O2
chebi:32495				D-phenylalaninium		D-phenylalanine cation	[NH3+][C@H](Cc1ccccc1)C(O)=O	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/t8-/m1/s1	166.19710	(1R)-1-carboxy-2-phenylethanaminium	C9H12NO2	D-phenylalaninium	COLNVLDHVKWLRT-MRVPVSSYSA-O		chebi:32505		formula	C9H12NO2
chebi:113294				(8S,9R)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C23H35N5O4	445.556	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)O)[C@@H](C)CO	QPXXSBPXMIWUTR-SPEDKVCISA-N	InChI=1S/C23H35N5O4/c1-17-12-27(18(2)15-29)23(31)5-4-10-28-20(11-24-25-28)16-32-22(17)14-26(3)13-19-6-8-21(30)9-7-19/h6-9,11,17-18,22,29-30H,4-5,10,12-16H2,1-3H3/t17-,18-,22-/m0/s1		chebi:24995		lincs	LSM-24705;	;formula	C23H35N5O4
chebi:101621				N-[(4-chlorophenyl)methyl]-2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[(2-methoxy-1-oxoethyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		XHJSWNOOJCOHJI-XHSDSOJGSA-N	382.839	C18H23ClN2O5	InChI=1S/C18H23ClN2O5/c1-25-11-18(24)21-15-7-6-14(26-16(15)10-22)8-17(23)20-9-12-2-4-13(19)5-3-12/h2-7,14-16,22H,8-11H2,1H3,(H,20,23)(H,21,24)/t14-,15+,16-/m0/s1	COCC(=O)N[C@@H]1C=C[C@H](O[C@H]1CO)CC(=O)NCC2=CC=C(C=C2)Cl				lincs	LSM-12984;	;formula	C18H23ClN2O5
chebi:73052				O-suberoylcarnitine		317.37800	7-carboxyheptanoylcarnitine	C15H27NO6	InChI=1S/C15H27NO6/c1-16(2,3)12(10-11-14(19)20)22-15(21)9-7-5-4-6-8-13(17)18/h12H,4-11H2,1-3H3,(H-,17,18,19,20)	C[N+](C)(C)C(CCC([O-])=O)OC(=O)CCCCCCC(O)=O	suberoylcarnitine	OMXXOMUNJWASGK-UHFFFAOYSA-N	4-[(7-carboxyheptanoyl)oxy]-4-(trimethylammonio)butanoate	4-[(7-carboxyheptanoyl)oxy]-4-(trimethylazaniumyl)butanoate		chebi:17387		pmid	23315938;	;formula	C15H27NO6
chebi:130223				[(8S,9S,10S)-6-(cyclopropylmethyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)CC4CC4	InChI=1S/C24H35N3O/c1-25(2)13-5-6-19-9-11-21(12-10-19)24-22-17-26(16-20-7-8-20)14-3-4-15-27(22)23(24)18-28/h9-12,20,22-24,28H,3-4,7-8,13-18H2,1-2H3/t22-,23-,24+/m1/s1	381.555	C24H35N3O	UFBMXAGIJLNIBJ-SMIHKQSGSA-N				lincs	LSM-41772;	;formula	C24H35N3O
chebi:27590		chebi:24037	chebi:5071		7-hydroxyflavanone 7-O-beta-D-glucoside		Flavanone 7-O-beta-D-glucoside	InChI=1S/C21H22O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-13-14(23)9-15(28-16(13)8-12)11-4-2-1-3-5-11/h1-8,15,17-22,24-26H,9-10H2/t15?,17-,18-,19+,20-,21-/m1/s1	OC[C@H]1O[C@@H](Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	flavanone 7-O-beta-D-glucoside	C21H22O8	Flavanone 7-O-glucoside	4-oxo-2-phenyl-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside	402.39458	HPMCYOSTTZQBAP-UZQFATADSA-N		chebi:13637		beilstein	62375;	;kegg	C04007;	;reaxys	62375;	;formula	C21H22O8
chebi:112523				3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		477.558	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@@H](C)CO	RMZGJSLXUIRDMP-YZVOILCLSA-N	C22H35N7O5	InChI=1S/C22H35N7O5/c1-14-10-28(15(2)12-30)20(31)7-6-8-29-18(9-23-26-29)13-33-19(14)11-27(5)22(32)24-21-16(3)25-34-17(21)4/h9,14-15,19,30H,6-8,10-13H2,1-5H3,(H,24,32)/t14-,15-,19+/m0/s1		chebi:24995		lincs	LSM-23933;	;formula	C22H35N7O5
chebi:64773				L-2-amino-Delta(2)-thiazoline-4-carboxylic acid		(4R)-2-amino-2-thiazoline-4-carboxylic acid	L-2-amino-delta(2)-thiazoline-4-carboxylic acid	C4H6N2O2S	(4R)-2-amino-Delta(2)-thiazoline-4-carboxylic acid	InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)/t2-/m0/s1	NC1=N[C@@H](CS1)C(O)=O	L-2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid	(4R)-2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid	L-2-amino-4-carboxythiazoline	146.16800	VHPXSBIFWDAFMB-REOHCLBHSA-N	(4R)-2-amino-4-carboxythiazoline	L-2-amino-2-thiazoline-4-carboxylic acid		chebi:64777		reaxys	82359;	;formula	C4H6N2O2S;	;pmid	22350333
chebi:48415				(2S,3S,4S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone		C18H26F6O3	(2S,3S,4S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone	IEAITYAVTPYWHR-HRYNPVEISA-N	InChI=1S/C18H26F6O3/c1-10(2)6-5-7-11(3)14-12(8-9-13(25)15(14)27-4)16(26,17(19,20)21)18(22,23)24/h7,10,12,14-15,26H,5-6,8-9H2,1-4H3/b11-7+/t12-,14+,15+/m0/s1	CO[C@H]1[C@@H]([C@H](CCC1=O)C(O)(C(F)(F)F)C(F)(F)F)C(\\C)=C\\CCC(C)C	2(S)-3(S)-4(S)-3-(1,5-Dimethyl-hex-1-enyl)-2-methoxy-4-(2,2,2-trifluoro-1-hydroxy-1- trifluoromethyl-ethyl)-cyclohexanone	404.38770		chebi:36132		patent	FR2872511;	;reaxys	12948617;	;formula	C18H26F6O3
chebi:114792				4-amino-N'-[(3,4-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide		COC1=C(C=C(C=C1)C=NN=C(C2=NON=C2N)N)OC	C12H14N6O3	JTOAAPLNBLPKMM-UHFFFAOYSA-N	290.278	InChI=1S/C12H14N6O3/c1-19-8-4-3-7(5-9(8)20-2)6-15-16-11(13)10-12(14)18-21-17-10/h3-6H,1-2H3,(H2,13,16)(H2,14,18)		chebi:51681		lincs	LSM-26254;	;formula	C12H14N6O3
chebi:112711				3-(3-nitrophenyl)-2-nitroso-4H-1,4-benzothiazine		C14H9N3O3S	C1=CC=C2C(=C1)NC(=C(S2)N=O)C3=CC(=CC=C3)[N+](=O)[O-]	VEVKWVQUDOOCJS-UHFFFAOYSA-N	InChI=1S/C14H9N3O3S/c18-16-14-13(9-4-3-5-10(8-9)17(19)20)15-11-6-1-2-7-12(11)21-14/h1-8,15H	299.306				lincs	LSM-24121;	;formula	C14H9N3O3S
chebi:70275				24,25-dihydroxydammar-20-en-3-one		RHHDOPOBWMUHDL-HVZYUJLJSA-N	InChI=1S/C30H50O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-29(7)21(20)10-11-23-28(6)16-15-24(31)26(2,3)22(28)14-18-30(23,29)8/h20-23,25,32-33H,1,9-18H2,2-8H3/t20-,21-,22+,23-,25?,28+,29-,30-/m1/s1	24,25-dihydroxydammar-20-en-3-one	458.71620	C30H50O3	CC(C)(O)C(O)CCC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C		chebi:36130		formula	C30H50O3
chebi:94438				6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline		C12H17NO2	207.269	InChI=1S/C12H17NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-8,13H,4-5H2,1-3H3	HMYJLVDKPJHJCF-UHFFFAOYSA-N	CC1C2=CC(=C(C=C2CCN1)OC)OC				lincs	LSM-5140;	;formula	C12H17NO2
chebi:108379				N-[6-amino-2,4-dioxo-1-(phenylmethyl)-5-pyrimidinyl]-N-ethyl-2-(2-methyl-2,3-dihydroindol-1-yl)acetamide		InChI=1S/C24H27N5O3/c1-3-27(20(30)15-28-16(2)13-18-11-7-8-12-19(18)28)21-22(25)29(24(32)26-23(21)31)14-17-9-5-4-6-10-17/h4-12,16H,3,13-15,25H2,1-2H3,(H,26,31,32)	433.504	CCN(C1=C(N(C(=O)NC1=O)CC2=CC=CC=C2)N)C(=O)CN3C(CC4=CC=CC=C43)C	SCTGLDJHFROAGX-UHFFFAOYSA-N	C24H27N5O3				lincs	LSM-19755;	;formula	C24H27N5O3
chebi:95839				N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C28H33N5O6S	567.659	RZEXHRSKTOKTQU-WZOHSFFVSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3OC)O[C@@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@H](C)CO	InChI=1S/C28H33N5O6S/c1-19-14-33(20(2)17-34)28(35)23-12-21(10-11-22-8-6-7-9-24(22)38-5)13-29-27(23)39-25(19)15-32(4)40(36,37)26-16-31(3)18-30-26/h6-9,12-13,16,18-20,25,34H,14-15,17H2,1-5H3/t19-,20+,25+/m0/s1		chebi:51683		lincs	LSM-7218;	;formula	C28H33N5O6S
chebi:60192				triacyl lipopeptide		triacylated lipopeptide		chebi:46895		formula	
chebi:116302				1-butyl-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline		374.483	ZOIGMXSNUBDIDR-UHFFFAOYSA-N	C17H18N4O2S2	CCCCN1CN(C2=NC3=CC=CC=C3N=C21)S(=O)(=O)C4=CC=CS4	InChI=1S/C17H18N4O2S2/c1-2-3-10-20-12-21(25(22,23)15-9-6-11-24-15)17-16(20)18-13-7-4-5-8-14(13)19-17/h4-9,11H,2-3,10,12H2,1H3				lincs	LSM-27757;	;formula	C17H18N4O2S2
chebi:97997				2-[(3R,6aS,8R,10aS)-1-(cyclopentanecarbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide		C19H32N2O5	CN(C)C(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2C(=O)C3CCCC3)O	368.469	XUIBJKJBLJUMMA-WCXIOVBPSA-N	InChI=1S/C19H32N2O5/c1-20(2)18(23)9-15-7-8-16-17(26-15)12-25-11-14(22)10-21(16)19(24)13-5-3-4-6-13/h13-17,22H,3-12H2,1-2H3/t14-,15-,16+,17-/m1/s1				lincs	LSM-9376;	;formula	C19H32N2O5
chebi:125343				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-thiazolyl)acetamide		HOVDDXWDVMUCEB-WQDFSMHNSA-N	InChI=1S/C27H31N3O5S/c31-20-16-30(15-19-6-8-22(9-7-19)34-21-4-2-1-3-5-21)24-11-10-23(35-25(24)18-33-17-20)14-26(32)29-27-28-12-13-36-27/h1-9,12-13,20,23-25,31H,10-11,14-18H2,(H,28,29,32)/t20-,23+,24-,25+/m0/s1	C27H31N3O5S	509.619	C1C[C@H]2[C@@H](COC[C@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@H]1CC(=O)NC5=NC=CS5		chebi:35618		lincs	LSM-36815;	;formula	C27H31N3O5S
chebi:52804				C3-indocyanine cation		385.56430	InChI=1S/C27H33N2/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2/h9-19H,7-8H2,1-6H3/q+1	PUIDNHIQNRMZGS-UHFFFAOYSA-N	C27H33N2	1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-3H-indolium	[H]C(=C([H])C1=[N+](CC)c2ccccc2C1(C)C)C([H])=C1N(CC)c2ccccc2C1(C)C				formula	C27H33N2
chebi:78715				1,4,5,6-tetrahydropyrimidines		[*]N1C([*])=NC([*])([*])C([*])([*])C1([*])[*]	C4N2R8				formula	C4N2R8
chebi:125161				LSM-36626		446.537	CC1CCC=C[C@@H]2C([C@H]3C(=O)N([C@H]4C3(O2)C=CCN(C4=O)C(C)(C)C)CCCO)C(=O)O1	C24H34N2O6	InChI=1S/C24H34N2O6/c1-15-9-5-6-10-16-17(22(30)31-15)18-20(28)25(12-8-14-27)19-21(29)26(23(2,3)4)13-7-11-24(18,19)32-16/h6-7,10-11,15-19,27H,5,8-9,12-14H2,1-4H3/t15?,16-,17?,18+,19-,24?/m1/s1	HEHTZOHUEZAKJK-IMULDDGDSA-N				lincs	LSM-36626;	;formula	C24H34N2O6
chebi:18163		chebi:12472	chebi:21624	chebi:7217		alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine		ganglioside GD1a	N-Acetylneuraminyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide	1598.61750	(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)2 (Cer)1	alpha-NeupNAc-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-NeupNAc-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	NeuAc(alpha2-3)Gal(beta1-3)GalNAc(beta1-4)[NeuAc(alpha2-3)]Gal(beta1-4)Glc(beta1-1)Cer	alpha-NeuNAc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuNAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	GD1a	NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta1-1Cer	(2S,3R,4E)-2-acylamino-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	C67H113N4O39R	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine		chebi:36543		kegg	G00111	C04927;	;pmid	24841627	25748038	26050638	15546874	7693874	19726417	6204642	7553668	19221437	25867522;	;formula	C67H113N4O39R
chebi:43034		chebi:43031	chebi:49604	chebi:37430		7,8-didemethyl-8-hydroxy-5-deazariboflavin		AUEILLWDYUBWCM-XQQFMLRXSA-N	8-hydroxy-5-deazaflavin	363.32210	OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O	C16H17N3O7	1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol	InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20-24H,5-6H2,(H,18,25,26)/t11-,12+,13-/m0/s1	8-HDF	FO	8-hydroxy-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)pyrimido[4,5-b]quinoline-2,4(3H,10H)-dione	8-HYDROXY-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)-5-DEAZAISOALLOXAZINE				beilstein	4580764;	;pdbechem	FO1	HDF;	;kegg	C19154;	;formula	C16H17N3O7	363.32210;	;cas	37333-48-5;	;pmid	18252724	11948155	11888293
chebi:127904				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C29H41N5O5/c1-21-17-34(22(2)20-35)29(37)25-16-24(31-28(36)8-11-33-12-14-38-15-13-33)4-5-26(25)39-27(21)19-32(3)18-23-6-9-30-10-7-23/h4-7,9-10,16,21-22,27,35H,8,11-15,17-20H2,1-3H3,(H,31,36)/t21-,22-,27+/m0/s1	539.667	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	C29H41N5O5	VXKDMLCNRLNBMM-BCQCSXDESA-N				lincs	LSM-39460;	;formula	C29H41N5O5
chebi:89352				PG(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		1-Oleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol	PG(18:1/22:6)	PG(18:1n9/22:6n3)	PG(40:7)	Phosphatidylglycerol(18:1/22:6)	C46H77O10P	Phosphatidylglycerol(18:1n9/22:6n3)	InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,32,34,43-44,47-48H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-/t43-,44+/m0/s1	GPG(18:1/22:6)	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	1-(9Z-Octadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	GPG(18:1n9/22:6n3)	GPG(18:1w9/22:6w3)	Phosphatidylglycerol(18:1w9/22:6w3)	Phosphatidylglycerol(40:7)	PG(18:1w9/22:6w3)	FZJRPYWBMGYDIA-JJTNLPPNSA-N	GPG(40:7)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid	821.073		chebi:17517		hmdb	HMDB10644;	;pmid	20671299;	;formula	C46H77O10P
chebi:118995				2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[(3-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-(4-phenylphenyl)acetamide		489.564	InChI=1S/C28H31N3O5/c1-35-23-9-5-8-22(16-23)30-28(34)31-25-15-14-24(36-26(25)18-32)17-27(33)29-21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-13,16,24-26,32H,14-15,17-18H2,1H3,(H,29,33)(H2,30,31,34)/t24-,25-,26+/m1/s1	C28H31N3O5	LTCMWRCKDZHFDM-CYXNTTPDSA-N	COC1=CC=CC(=C1)NC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4				lincs	LSM-30444;	;formula	C28H31N3O5
chebi:127663				(6R,7R,8R)-N-(3-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C25H26FN3O3	435.492	UCBYLLYLADIOJP-WPFOTENUSA-N	CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC(=CC=C4)F	InChI=1S/C25H26FN3O3/c1-2-3-4-6-17-9-11-18(12-10-17)24-21-14-28(15-23(31)29(21)22(24)16-30)25(32)27-20-8-5-7-19(26)13-20/h5,7-13,21-22,24,30H,2-3,14-16H2,1H3,(H,27,32)/t21-,22-,24+/m0/s1				lincs	LSM-39220;	;formula	C25H26FN3O3
chebi:86128				2-methyl-L-tryptophan		Cc1[nH]c2ccccc2c1C[C@H](N)C(O)=O	InChI=1S/C12H14N2O2/c1-7-9(6-10(13)12(15)16)8-4-2-3-5-11(8)14-7/h2-5,10,14H,6,13H2,1H3,(H,15,16)/t10-/m0/s1	218.25180	2-Methyltryptophan	L-2-Methyltryptophan	2-methyl-L-tryptophan	BXJSOEWOQDVGJW-JTQLQIEISA-N	C12H14N2O2				kegg	C16831;	;formula	C12H14N2O2;	;cas	33468-32-5;	;metacyc	CPD-392;	;reaxys	10551509;	;pmid	7549921	2321967	23064318
chebi:49024				alpha-neuraminic acid		C9H17NO8	5-amino-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid	CERZMXAJYMMUDR-LSRLBZCKSA-N	InChI=1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9+/m0/s1	[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)CO	267.23322		chebi:7539		formula	C9H17NO8
chebi:44482				N-oxalylglycine		OC(=O)CNC(=O)C(O)=O	2-oxo-3-azaglutaric acid	oxalylglycine	BIMZLRFONYSTPT-UHFFFAOYSA-N	147.08620	NOG	C4H5NO5	N-(carboxycarbonyl)glycine	InChI=1S/C4H5NO5/c6-2(7)1-5-3(8)4(9)10/h1H2,(H,5,8)(H,6,7)(H,9,10)	Oxaloglycine		chebi:36164	chebi:16180		wikipedia	N-Oxalylglycine;	;pdbechem	OGA;	;formula	C4H5NO5;	;cas	5262-39-5;	;reaxys	1771016;	;pmid	19359167	6706993	16165092	1321909
chebi:100699				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=NC=CN=C3	C24H31N5O5	469.534	InChI=1S/C24H31N5O5/c1-15-12-29(24(32)20-11-25-8-9-26-20)16(2)14-34-21-7-6-18(27-17(3)30)10-19(21)23(31)28(4)13-22(15)33-5/h6-11,15-16,22H,12-14H2,1-5H3,(H,27,30)/t15-,16+,22+/m0/s1	PQYPJTAQDSWLTB-WJONJSRFSA-N		chebi:24995		lincs	LSM-12073;	;formula	C24H31N5O5
chebi:4858		chebi:149847		estazolam		8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine	InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2	8-chloro-6-phenyl-4H-s-triazolo(4,3-a)(1,4)benzodiazepine	CDCHDCWJMGXXRH-UHFFFAOYSA-N	294.73800	Clc1ccc-2c(c1)C(=NCc1nncn-21)c1ccccc1	estazolamum	estazolam	C16H11ClN4				wikipedia	Estazolam;	;cas	29975-16-4;	;kegg	D00311;	;formula	294.73800	C16H11ClN4;	;drugbank	DB01215;	;beilstein	1220868;	;patent	US3701782	DE2114441	DE2012190	DE1955349;	;pmid	7154007
chebi:123219				4-[5-chloro-6-methyl-2-(2-pyridinyl)-4-pyrimidinyl]morpholine		CC1=C(C(=NC(=N1)C2=CC=CC=N2)N3CCOCC3)Cl	InChI=1S/C14H15ClN4O/c1-10-12(15)14(19-6-8-20-9-7-19)18-13(17-10)11-4-2-3-5-16-11/h2-5H,6-9H2,1H3	UYVGXGWXFNSCNB-UHFFFAOYSA-N	290.749	C14H15ClN4O				lincs	LSM-34661;	;formula	C14H15ClN4O
chebi:23234				dichromic acid		mu-oxo-hexaoxodichromic acid	Cr2H2O7	CMMUKUYEPRGBFB-UHFFFAOYSA-L	dichromic(VI) acid	Dichromsaeure	[H]O[Cr](=O)(=O)O[Cr](=O)(=O)O[H]	H2Cr2O7	InChI=1S/2Cr.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2	[(HO)Cr(O)2OCr(O)2(OH)]	218.00388	chromic acid	mu-oxido-bis(hydroxidodioxidochromium)	dihydrogen(heptaoxidodichromate)				cas	13530-68-2;	;gmelin	101517;	;formula	Cr2H2O7
chebi:84003				(R)-triadimefon		(1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one	293.74900	InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3/t13-/m1/s1	WURBVZBTWMNKQT-CYBMUJFWSA-N	CC(C)(C)C(=O)[C@@H](Oc1ccc(Cl)cc1)n1cncn1	C14H16ClN3O2		chebi:84002		cas	73804-20-3;	;reaxys	20863307;	;formula	C14H16ClN3O2
chebi:36232				icosa-5,7,11,14-tetraenoic acid		5,7,11,14-18:4	[H]C(CCC=C([H])C=C([H])CCCC(O)=O)=CCC([H])=CCCCCC	icosa-5,7,11,14-tetraenoic acid	InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,13-16H,2-5,8,11-12,17-19H2,1H3,(H,21,22)	5,7,11,14-icosatetraenoic acid	icosa-5,7,11,14-tetraenoic acids	5,7,11,14-eicosatetraenoic acids	eicosa-5,7,11,14-tetraenoic acids	C18:4, n-6,9,13,15	304.46688	5,7,11,14-icosatetraenoic acids	C20H32O2	eicosa-5,7,11,14-tetraenoic acid	YRXMSYDYSCKHMI-UHFFFAOYSA-N	5,7,11,14-eicosatetraenoic acid		chebi:36033		formula	C20H32O2
chebi:120713				[4-[4-(methoxyiminomethyl)-2-nitrophenyl]-1-piperazinyl]-(4-methylphenyl)methanone		InChI=1S/C20H22N4O4/c1-15-3-6-17(7-4-15)20(25)23-11-9-22(10-12-23)18-8-5-16(14-21-28-2)13-19(18)24(26)27/h3-8,13-14H,9-12H2,1-2H3	XIWVYGPWWJJNFK-UHFFFAOYSA-N	382.414	C20H22N4O4	CC1=CC=C(C=C1)C(=O)N2CCN(CC2)C3=C(C=C(C=C3)C=NOC)[N+](=O)[O-]				lincs	LSM-32155;	;formula	C20H22N4O4
chebi:59809				docetaxel trihydrate		4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate--water (1/3)	O.O.O.[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1	InChI=1S/C43H53NO14.3H2O/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45;;;/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52);3*1H2/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+;;;/m0.../s1	N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel trihydrate	XCDIRYDKECHIPE-QHEQPUDQSA-N	C43H59NO17	861.92510	docetaxel	N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol trihydrate				cas	148408-66-6;	;kegg	D02165;	;formula	C43H59NO17;	;drugbank	DB01248;	;beilstein	10054412;	;patent	EP253738	US4814470
chebi:35589				9H-purine		C5H4N4	InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)	KDCGOANMDULRCW-UHFFFAOYSA-N	120.11222	c1ncc2nc[nH]c2n1	9H-purine		chebi:35584		wikipedia	Purine;	;beilstein	606899;	;gmelin	3120;	;formula	C5H4N4;	;cas	120-73-0
chebi:80654				Formylisoglutamine		174.15460	WLTXUKAQFBTJKS-UHFFFAOYSA-N	NC(=O)C(CCC(O)=O)NC=O	DL-Formylisoglutamine	C6H10N2O4	InChI=1S/C6H10N2O4/c7-6(12)4(8-3-9)1-2-5(10)11/h3-4H,1-2H2,(H2,7,12)(H,8,9)(H,10,11)		chebi:24079		kegg	C16674;	;formula	C6H10N2O4
chebi:116909				[2-(4-methoxyphenyl)-6-methyl-4-quinolinyl]-(4-morpholinyl)methanone		CC1=CC2=C(C=C1)N=C(C=C2C(=O)N3CCOCC3)C4=CC=C(C=C4)OC	362.423	C22H22N2O3	InChI=1S/C22H22N2O3/c1-15-3-8-20-18(13-15)19(22(25)24-9-11-27-12-10-24)14-21(23-20)16-4-6-17(26-2)7-5-16/h3-8,13-14H,9-12H2,1-2H3	DOEHCDRFBSIAMJ-UHFFFAOYSA-N				lincs	LSM-28360;	;formula	C22H22N2O3
chebi:124793				1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		JDCHXCNXENSYDX-DKGMKSHISA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	C32H41N5O5	575.700	InChI=1S/C32H41N5O5/c1-20(2)33-32(41)36(5)18-29-21(3)17-37(22(4)19-38)30(39)16-24-15-25(13-14-28(24)42-29)34-31(40)35-27-12-8-10-23-9-6-7-11-26(23)27/h6-15,20-22,29,38H,16-19H2,1-5H3,(H,33,41)(H2,34,35,40)/t21-,22+,29+/m0/s1				lincs	LSM-36235;	;formula	C32H41N5O5
chebi:15237				thiomorpholine-3-carboxylate		thiomorpholine 3-carboxylate	InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/p-1	thiomorpholine-3-carboxylate	C5H8NO2S	146.18856	JOKIQGQOKXGHDV-UHFFFAOYSA-M	[O-]C(=O)C1CSCCN1		chebi:35757		formula	C5H8NO2S
chebi:109114				1-[2-furanyl(oxo)methyl]-2-benzo[cd]indolone		263.248	InChI=1S/C16H9NO3/c18-15-11-6-1-4-10-5-2-7-12(14(10)11)17(15)16(19)13-8-3-9-20-13/h1-9H	ZRZBTHCAIRVGTE-UHFFFAOYSA-N	C1=CC2=C3C(=C1)C(=O)N(C3=CC=C2)C(=O)C4=CC=CO4	C16H9NO3		chebi:46867		lincs	LSM-20512;	;formula	C16H9NO3
chebi:92253				4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-[2-[methyl-(phenylmethyl)amino]ethyl]benzamide		C26H30N4O4S	494.608	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=C(C=C2)C(=O)NCCN(C)CC3=CC=CC=C3	InChI=1S/C26H30N4O4S/c1-20(31)29-24-12-14-25(15-13-24)35(33,34)28-18-21-8-10-23(11-9-21)26(32)27-16-17-30(2)19-22-6-4-3-5-7-22/h3-15,28H,16-19H2,1-2H3,(H,27,32)(H,29,31)	PXCSFYDKFROWTD-UHFFFAOYSA-N		chebi:35358		lincs	LSM-2305;	;formula	C26H30N4O4S
chebi:96143				3-(3-fluorophenyl)-1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)F)N=N2)[C@@H](C)CO	C23H33FN6O4	476.545	VTXUSJLMEZRIOV-XGHQBKJUSA-N	InChI=1S/C23H33FN6O4/c1-16-11-30(17(2)14-31)22(32)8-5-9-29-12-20(26-27-29)15-34-21(16)13-28(3)23(33)25-19-7-4-6-18(24)10-19/h4,6-7,10,12,16-17,21,31H,5,8-9,11,13-15H2,1-3H3,(H,25,33)/t16-,17-,21+/m0/s1		chebi:24995		lincs	LSM-7522;	;formula	C23H33FN6O4
chebi:1428				3-(4-chlorobenzyl)-5-(2-methoxyphenyl)-1,2,4-oxadiazole		300.740	InChI=1S/C16H13ClN2O2/c1-20-14-5-3-2-4-13(14)16-18-15(19-21-16)10-11-6-8-12(17)9-7-11/h2-9H,10H2,1H3	3-(4-Chloro-benzyl)-5-(2-methoxy-phenyl)-[1,2,4]oxadiazole	COc1ccccc1-c1nc(Cc2ccc(Cl)cc2)no1	C16H13ClN2O2	XARXXOJWHQUSIS-UHFFFAOYSA-N				kegg	C11566;	;formula	C16H13ClN2O2
chebi:77652				novamethymycin		HYJMTIGQCJGKFQ-CGNAQTDSSA-N	C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@]1(C)O	C25H43NO8	(3R,4S,5S,7R,9E,11R,12S)-11-hydroxy-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside	485.61080	InChI=1S/C25H43NO8/c1-13-11-14(2)21(33-24-20(29)18(26(7)8)12-15(3)32-24)16(4)23(30)34-22(17(5)27)25(6,31)10-9-19(13)28/h9-10,13-18,20-22,24,27,29,31H,11-12H2,1-8H3/b10-9+/t13-,14+,15-,16-,17-,18+,20-,21+,22-,24+,25+/m1/s1		chebi:25105	chebi:51689		reaxys	8953976;	;pmid	11720530	23866020	18239422;	;formula	C25H43NO8;	;metacyc	CPD-15998
chebi:47739				NiFe4S4 cluster		[Fe][S]1[Fe]2S[Fe]3[S]([Ni])[Fe]1[S]23	410.33300	InChI=1S/4Fe.Ni.4S	QGLWBXDZIHZONR-UHFFFAOYSA-N	Fe4NiS4	[Ni-4Fe-4S] cluster				formula	Fe4NiS4
chebi:103150				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		XHFXJTPXFPIUNX-XILASOBOSA-N	InChI=1S/C28H29ClN2O7S/c1-36-20-3-2-4-22(12-20)39(34,35)31-19-9-10-25-23(11-19)24-13-21(37-26(16-32)28(24)38-25)14-27(33)30-15-17-5-7-18(29)8-6-17/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24-,26-,28+/m1/s1	573.059	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	C28H29ClN2O7S		chebi:35358		lincs	LSM-14495;	;formula	C28H29ClN2O7S
chebi:68081				blazein		(22E)-6beta-methoxyergosta-7,22-diene-3beta,5alpha-diol	GQVCGTRDXSDAHC-KNXFMRPFSA-N	InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3/b9-8+/t19-,20+,21-,23+,24-,25-,26+,27+,28+,29-/m0/s1	444.68960	C29H48O3	CO[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)\\C=C\\[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O		chebi:25698	chebi:36836		pmid	19020714	21428374;	;formula	C29H48O3;	;reaxys	3656902
chebi:114157				(2S,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C32H37N3O4/c1-22-18-35(23(2)21-36)32(38)29-16-26(11-10-24(3)37)17-33-31(29)39-30(22)20-34(4)19-25-12-14-28(15-13-25)27-8-6-5-7-9-27/h5-9,12-17,22-24,30,36-37H,18-21H2,1-4H3/t22-,23+,24-,30-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	527.655	KSFWKEJSKQZBOG-UTSVKBTJSA-N	C32H37N3O4				lincs	LSM-25588;	;formula	C32H37N3O4
chebi:58403				3,5,3'-triiodothyropyruvate		3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-oxopropanoate	648.93440	Oc1ccc(Oc2c(I)cc(CC(=O)C([O-])=O)cc2I)cc1I	UZLGNJCPGBOQIB-UHFFFAOYSA-M	C15H8I3O5	InChI=1S/C15H9I3O5/c16-9-6-8(1-2-12(9)19)23-14-10(17)3-7(4-11(14)18)5-13(20)15(21)22/h1-4,6,19H,5H2,(H,21,22)/p-1		chebi:35179		formula	C15H8I3O5
chebi:7468				nandrolone phenpropionate		Durabolin	C27H34O3	nadrolone phenylpropionate	nandrolone phenylpionate	3-oxoestr-4-en-17beta-yl 3-phenylpropanoate	nortestosterone phenylpropionate	UBWXUGDQUBIEIZ-QNTYDACNSA-N	Nandrolone phenylpropionate	[H][C@]12CCC(=O)C=C1CC[C@]1([H])[C@]2([H])CC[C@]2(C)[C@H](CC[C@@]12[H])OC(=O)CCc1ccccc1	19NTPP	406.55706	NPP	nandrolon phenylpropionate	InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1	norandrostenolone phenylpropionate	Nandrolone phenpropionate	norandrolone phenyl propionate	NTPP		chebi:50791		beilstein	3170861;	;drugbank	DB00984;	;kegg	C08155	D00956;	;formula	C27H34O3;	;cas	62-90-8
chebi:58055				4,5-dioxopentanoate		129.09080	InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)/p-1	4,5-dioxopentanoate	YHUFRVYVNKGICT-UHFFFAOYSA-M	[H]C(=O)C(=O)CCC([O-])=O	C5H5O4		chebi:35979		formula	C5H5O4
chebi:61864				beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc		UZZNPRAXUPVEEY-HRVOHQSGSA-N	Fucosylated lacdiNAc	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose	GalNAc(beta1-4)[Fuc(alpha1-3)]GlcNAc	2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-(acetylamino)-2-deoxy-D-glucopyranose	570.54150	LDN-F	(GalNAc)1 (GlcNAc)1 (LFuc)1	beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc	InChI=1S/C22H38N2O15/c1-6-13(29)16(32)17(33)22(35-6)39-19-12(24-8(3)28)20(34)36-10(5-26)18(19)38-21-11(23-7(2)27)15(31)14(30)9(4-25)37-21/h6,9-22,25-26,29-34H,4-5H2,1-3H3,(H,23,27)(H,24,28)/t6-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18+,19+,20?,21-,22-/m0/s1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	C22H38N2O15				kegg	G01594;	;pmid	10814702	22241826	12932753	19695255;	;formula	C22H38N2O15
chebi:69040		chebi:9129		Seselin		InChI=1S/C14H12O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-8H,1-2H3	8,8-dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one	228.24330	Seselin	C14H12O3	Amyrolin	QUVCQYQEIOLHFZ-UHFFFAOYSA-N	CC1(C)Oc2ccc3ccc(=O)oc3c2C=C1				cas	523-59-1;	;kegg	C09312;	;knapsack	C00000300;	;formula	C14H12O3;	;pmid	21985060
chebi:115567				3-phenyl-4-[[4-(trifluoromethyl)anilino]methylidene]-1H-pyrazol-5-one		C17H12F3N3O	InChI=1S/C17H12F3N3O/c18-17(19,20)12-6-8-13(9-7-12)21-10-14-15(22-23-16(14)24)11-4-2-1-3-5-11/h1-10,21H,(H,23,24)	IHNMVALFEBJQGR-UHFFFAOYSA-N	331.293	C1=CC=C(C=C1)C2=NNC(=O)C2=CNC3=CC=C(C=C3)C(F)(F)F				lincs	LSM-27024;	;formula	C17H12F3N3O
chebi:130058				[(1S,2aR,8bR)-1-(hydroxymethyl)-2-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(4-fluorophenyl)methanone		326.365	InChI=1S/C19H19FN2O2/c1-21-16-10-22(19(24)12-6-8-13(20)9-7-12)15-5-3-2-4-14(15)18(16)17(21)11-23/h2-9,16-18,23H,10-11H2,1H3/t16-,17+,18+/m0/s1	C19H19FN2O2	CN1[C@H]2CN(C3=CC=CC=C3[C@H]2[C@H]1CO)C(=O)C4=CC=C(C=C4)F	YJFOHBYNLUUPSE-RCCFBDPRSA-N				lincs	LSM-41609;	;formula	C19H19FN2O2
chebi:82947				1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3'-phosphate)		(2R)-3-[(hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propane-1,2-diyl dioctanoate	666.58650	InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)21(29)24(23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/t17-,20+,21+,22-,23-,24-,25+/m1/s1	C25H48O16P2	LKXJHTKDXMQMDM-UCGOVMIJSA-N	CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC	PIP[3'](8:0/8:0)		chebi:87657	chebi:17283		formula	C25H48O16P2
chebi:2540				alantolactone		C15H20O2	232.31810	(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one	Alantolactone	[H][C@@]12C[C@@]3(C)CCC[C@H](C)C3=C[C@]1([H])C(=C)C(=O)O2	Elecampane camphor	Eupatal	Alant camphor	PXOYOCNNSUAQNS-AGNJHWRGSA-N	Inula camphor	InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1	Helenine		chebi:37667		kegg	C09289;	;hmdb	HMDB35906;	;formula	C15H20O2;	;lipid_maps_instance	LMPR0103190013;	;cas	546-43-0;	;pmid	22837216	23441067	24996657	24520052	25068579	23970102	22721982	25434800	23613107	25533522	25597476	24985175	24288468	24252419	23533997;	;knapsack	C00012893;	;reaxys	5266481
chebi:117711				N-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C31H45N3O8S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	619.772	KQLDLPDWVHVVHP-JONNCTARSA-N	InChI=1S/C31H45N3O8S/c1-21-16-34(22(2)19-35)31(36)26-15-25(32-43(5,37)38)10-12-27(26)42-23(3)8-6-7-13-39-30(21)18-33(4)17-24-9-11-28-29(14-24)41-20-40-28/h9-12,14-15,21-23,30,32,35H,6-8,13,16-20H2,1-5H3/t21-,22+,23+,30+/m0/s1		chebi:24995		lincs	LSM-29160;	;formula	C31H45N3O8S
chebi:124096				N-[[(2S,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylmethanesulfonamide		427.560	GJNVPSGZCJMKRU-SPYBWZPUSA-N	InChI=1S/C20H33N3O5S/c1-14-11-23(15(2)13-24)20(25)10-16-9-17(21(3)4)7-8-18(16)28-19(14)12-22(5)29(6,26)27/h7-9,14-15,19,24H,10-13H2,1-6H3/t14-,15-,19-/m1/s1	C20H33N3O5S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO		chebi:23665		lincs	LSM-35538;	;formula	C20H33N3O5S
chebi:15882		chebi:25966	chebi:8071	chebi:14777	chebi:43543		phenol		Karbolsaeure	Phenylic alcohol	94.11120	InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H	acide phenique	Oxybenzene	Carbolsaeure	phenol	carbolic acid	Phenic acid	Benzenol	ISWSIDIOOBJBQZ-UHFFFAOYSA-N	Oc1ccccc1	PhOH	Phenylic acid	C6H6O	Phenol	acide carbolique	PHENOL	Hydroxybenzene				wikipedia	Phenol;	;um-bbd_compid	c0128;	;pdbechem	IPH;	;kegg	D06536	D00033	C00146	C15584;	;formula	C6H6O;	;cas	108-95-2;	;knapsack	C00002664;	;reaxys	969616;	;beilstein	969616;	;hmdb	HMDB00228;	;gmelin	2794;	;drugbank	DB03255;	;pmid	21492257	16953321	21689881	21822930	19029204	12058733	17852157	20886261	21809019
chebi:16530		chebi:43714	chebi:20115	chebi:1584		3-methyl-2-oxobutanoic acid		QHKABHOOEWYVLI-UHFFFAOYSA-N	116.11520	2-Keto-3-methylbutyric acid	3-Methyl-2-oxobutyric acid	CC(C)C(=O)C(O)=O	3-Methyl-2-oxobutanoic acid	2-Oxoisovaleric acid	3-methyl-2-oxobutanoic acid	InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)	alpha-Ketovaline	alpha-keto-isovaleric acid	alpha-oxo-beta-methylbutyricacid	2-Ketovaline	2-Oxo-3-methylbutyric acid	Dimethylpyruvic acid	2-Oxo-3-methylbutanoic acid	2-Ketoisovaleric acid	Isopropylglyoxylic acid	alpha-oxoisovaleric acid	C5H8O3	3-METHYL-2-OXOBUTANOIC ACID	3-Methyl-2-oxobutanoate		chebi:35910		pdbechem	KIV;	;kegg	C00141;	;hmdb	HMDB00019;	;formula	C5H8O3;	;lipid_maps_instance	LMFA01020274;	;cas	759-05-7;	;drugbank	DB04074;	;reaxys	1744951;	;metacyc	2-KETO-ISOVALERATE;	;knapsack	C00007623;	;pmid	7021997	192504	17190852
chebi:106268				N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide		C25H32N4O5S	KDJJTCSMQRMMRL-IXFSTUDKSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@H](C)CO	InChI=1S/C25H32N4O5S/c1-17-14-29(18(2)16-30)35(32,33)24-9-8-20(19-6-4-5-7-19)12-22(24)34-23(17)15-28(3)25(31)21-13-26-10-11-27-21/h6,8-13,17-18,23,30H,4-5,7,14-16H2,1-3H3/t17-,18+,23-/m0/s1	500.612		chebi:37622		lincs	LSM-17629;	;formula	C25H32N4O5S
chebi:104355				1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		462.583	InChI=1S/C24H38N4O5/c1-7-11-25-24(31)26-18-9-10-20-19(12-18)23(30)27(5)14-21(32-6)16(3)13-28(22(29)8-2)17(4)15-33-20/h9-10,12,16-17,21H,7-8,11,13-15H2,1-6H3,(H2,25,26,31)/t16-,17-,21+/m0/s1	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC)C	WKMZWDZZZDEYCM-XGHQBKJUSA-N	C24H38N4O5		chebi:24995		lincs	LSM-15720;	;formula	C24H38N4O5
chebi:47196				4-[4-(1-amino-1-methylethyl)phenyl]-5-chloro-N-[4-(2-morpholin-4-ylethyl)phenyl]pyrimidin-2-amine		451.99150	4-[4-(1-amino-1-methylethyl)phenyl]-5-chloro-N-[4-(2-morpholin-4-ylethyl)phenyl]pyrimidin-2-amine	C25H30ClN5O				pdbechem	AA2;	;formula	C25H30ClN5O
chebi:31379				Cefroxadine		C16H19N3O5S	InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1	RDMOROXKXONCAL-UEKVPHQBSA-N	Cefroxadine	365.406	COC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CCC=CC1)C2=O)C(O)=O		chebi:23066		cas	51762-05-1;	;kegg	D01528	C12979;	;formula	C16H19N3O5S
chebi:123627				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		595.689	InChI=1S/C34H37N5O5/c1-23-19-39(24(2)22-40)34(42)28-10-7-11-29(37-33(41)30-18-35-16-17-36-30)32(28)44-31(23)21-38(3)20-25-12-14-27(15-13-25)43-26-8-5-4-6-9-26/h4-18,23-24,31,40H,19-22H2,1-3H3,(H,37,41)/t23-,24+,31-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	GERLECOIYRNVRK-ULPIOCOXSA-N	C34H37N5O5		chebi:35618		lincs	LSM-35069;	;formula	C34H37N5O5
chebi:124896				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		RIHRPLOFFJCHJI-IXFSTUDKSA-N	InChI=1S/C25H33N3O4/c1-17-15-28(18(2)16-29)25(31)13-20-12-21(9-10-22(20)32-23(17)14-26-3)27-24(30)11-19-7-5-4-6-8-19/h4-10,12,17-18,23,26,29H,11,13-16H2,1-3H3,(H,27,30)/t17-,18+,23-/m0/s1	439.548	C25H33N3O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CNC)[C@H](C)CO		chebi:22160		lincs	LSM-36338;	;formula	C25H33N3O4
chebi:57882				erythro-5-phosphonatoooxy-L-lysinium(1-)		[NH3+]C[C@@H](CC[C@H]([NH3+])C([O-])=O)OP([O-])([O-])=O	241.15890	C6H14N2O6P	WLPXLNNUXMDSPG-UHNVWZDZSA-M	(2S,5R)-2,6-diazaniumyl-5-(phosphonatooxy)hexanoate	InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/p-1/t4-,5+/m1/s1	5-phosphonooxy-L-lysine				formula	C6H14N2O6P
chebi:364453				carprofen		(+/-)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid	(+-)-6-chloro-alpha-methylcarbazole-2-acetic acid	carprofenum	carprofeno	2-(6-Chloro-9H-carbazol-2-yl)-propionic acid	C15H12ClNO2	CC(C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21	6-chloro-alpha-methyl-9H-carbazole-2-acetic acid	carprofen	InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)	PUXBGTOOZJQSKH-UHFFFAOYSA-N	carprofene	273.71400	2-(6-chloro-9H-carbazol-2-yl)propanoic acid				wikipedia	Carprofen;	;beilstein	487098;	;lincs	LSM-1350;	;kegg	D03410	C18364;	;formula	C15H12ClNO2;	;patent	DE2337340	US3896145;	;cas	53716-49-7;	;drugbank	DB00821;	;pmid	17181139	15974585	11262075	6884551	21561314;	;reaxys	487098
chebi:33898				mannuronic acids				chebi:24592		formula	
chebi:126083				N'-(2-aminophenyl)-N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide		InChI=1S/C36H45Cl2N5O5/c1-23-19-43(24(2)22-44)36(47)27-18-26(40-34(45)11-5-4-6-12-35(46)41-31-10-8-7-9-30(31)39)14-16-32(27)48-33(23)21-42(3)20-25-13-15-28(37)29(38)17-25/h7-10,13-18,23-24,33,44H,4-6,11-12,19-22,39H2,1-3H3,(H,40,45)(H,41,46)/t23-,24-,33-/m1/s1	C36H45Cl2N5O5	QAVYVNAGSVFDOJ-NJQVLOCASA-N	698.680	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO				lincs	LSM-37650;	;formula	C36H45Cl2N5O5
chebi:51348		chebi:33088	chebi:34557		tetraphene		tetraphene	naphthanthracene	1,2-Benzanthrazen	C18H12	Benz[a]anthracene	1,2-Benzanthracene	228.28788	DXBHBZVCASKNBY-UHFFFAOYSA-N	InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H	2,3-benzphenanthrene	benzanthrene	c1ccc2cc3c(ccc4ccccc34)cc2c1				wikipedia	Tetraphene;	;beilstein	1909298;	;kegg	C14317;	;gmelin	244702;	;formula	C18H12	228.28788;	;cas	56-55-3;	;patent	DE481819	DE486766;	;pmid	7561049	25528488	25528193	26720419;	;reaxys	1909298
chebi:122246				2-[(2S,5S,6S)-5-[[2-(dimethylamino)-1-oxoethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(4-methoxyphenyl)methyl]acetamide		InChI=1S/C20H31N3O5/c1-23(2)12-20(26)22-17-9-8-16(28-18(17)13-24)10-19(25)21-11-14-4-6-15(27-3)7-5-14/h4-7,16-18,24H,8-13H2,1-3H3,(H,21,25)(H,22,26)/t16-,17-,18+/m0/s1	AFXALTHXBUYGQN-OKZBNKHCSA-N	393.478	C20H31N3O5	CN(C)CC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CC(=O)NCC2=CC=C(C=C2)OC		chebi:22475		lincs	LSM-33689;	;formula	C20H31N3O5
chebi:117779				N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C31H51N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h15-16,18,22-25,29,35H,7-14,17,19-21H2,1-6H3/t22-,23-,24+,29-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3	545.755	C31H51N3O5	QUSLWNNTNFDPAB-OODISRMCSA-N		chebi:24995		lincs	LSM-29228;	;formula	C31H51N3O5
chebi:32213				((201)Tl)thallium monochloride		((201)Tl)thallium(1+) chloride	ClTl	Tl.Cl	(201)TlCl	GBECUEIQVRDUKB-RYDPDVNUSA-M	Cl[201Tl]	((201)Tl)thallium(I) chloride	thallium-201 chloride	InChI=1S/ClH.Tl/h1H;/q;+1/p-1/i;1-3	236.42350		chebi:37117		cas	55172-29-7;	;kegg	D02402;	;formula	ClTl	Tl.Cl
chebi:123682				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C31H45N3O7S	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)42(5,38)39/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23-,24-,29+/m1/s1	XPIAMQJKSFNCJS-XTGAJNFRSA-N	603.772		chebi:24995		lincs	LSM-35124;	;formula	C31H45N3O7S
chebi:130165				(6S,7S,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-4-ethylsulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C23H30N2O4S/c1-2-30(28,29)24-14-20-23(21(16-26)25(20)22(27)15-24)19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h10-13,17,20-21,23,26H,2-7,14-16H2,1H3/t20-,21-,23+/m1/s1	C23H30N2O4S	430.562	CCS(=O)(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CCCCC4	CGCMBOVQMWYHMO-XPNTWCBSSA-N				lincs	LSM-41715;	;formula	C23H30N2O4S
chebi:87433				(R)-2-hydroxy-4-methylpentanoyl-CoA		C27H46N7O18P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2R)-2-hydroxy-2-methylpentanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	881.67700	InChI=1S/C27H46N7O18P3S/c1-14(2)9-15(35)26(40)56-8-7-29-17(36)5-6-30-24(39)21(38)27(3,4)11-49-55(46,47)52-54(44,45)48-10-16-20(51-53(41,42)43)19(37)25(50-16)34-13-33-18-22(28)31-12-32-23(18)34/h12-16,19-21,25,35,37-38H,5-11H2,1-4H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16-,19-,20-,21+,25-/m1/s1	(2R)-2-hydroxy-4-methylpentanoyl-coenzyme A	CC(C)C[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(R)-2-hydroxy-4-methylpentanoyl-coenzyme A	CFNPCSNXESBNGR-LYALRYAQSA-N	(2R)-2-hydroxy-4-methylpentanoyl-CoA		chebi:61905	chebi:61902	chebi:25271		metacyc	CPD-11652;	;formula	C27H46N7O18P3S
chebi:17058		chebi:11780	chebi:19996	chebi:1486		3-dehydroecdysone		C27H42O6	[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])CC(=O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O	462.61878	(22R)-2beta,14,22,25-tetrahydroxy-5beta-cholest-7-ene-3,6-dione	3-Dehydroecdysone	(2beta,5beta,22R)-2,14,22,25-tetrahydroxy-cholest-7-ene-3,6-dione	GDSSFVCRVUQMRG-OSCDMYCUSA-N	InChI=1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,23,28,31-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,23-,25+,26+,27+/m0/s1		chebi:47788		cas	39750-00-0;	;kegg	C02513;	;formula	C27H42O6
chebi:130819				1-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		InChI=1S/C24H32N4O4/c1-16-13-28(17(2)15-29)23(30)20-12-19(10-11-21(20)32-22(16)14-27(3)4)26-24(31)25-18-8-6-5-7-9-18/h5-12,16-17,22,29H,13-15H2,1-4H3,(H2,25,26,31)/t16-,17+,22+/m0/s1	440.536	CUCZIJHOBJDKMN-GSHUGGBRSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)C)[C@H](C)CO	C24H32N4O4				lincs	LSM-42368;	;formula	C24H32N4O4
chebi:83005				(2S)-1-O-(7Z,10Z)-hexadecadienoyl-2-O-(7Z,10Z)-hexadecadienoyl-3-O-beta-D-galactopyranosyl-sn-glycerol		InChI=1S/C41H70O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,34-35,38-42,45-47H,3-10,15-16,21-33H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t34-,35-,38+,39+,40-,41-/m1/s1	KWCKKXIJZWQRPH-YANVFIFYSA-N	C41H70O10	722.98850	CCCCC\\C=C/C\\C=C/CCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC\\C=C/C\\C=C/CCCCC	(2S)-3-(beta-D-galactopyranosyloxy)propane-1,2-diyl (7Z,10Z,7'Z,10'Z)bis-hexadeca-7,10-dienoate		chebi:61799		reaxys	7403326;	;formula	C41H70O10
chebi:75900				5'-CTGC-3'		InChI=1S/C38H50N13O23P3/c1-16-10-50(38(58)47-33(16)54)29-8-19(23(70-29)13-66-76(61,62)72-18-7-28(68-21(18)11-52)49-5-3-26(40)44-37(49)57)73-77(63,64)67-14-24-20(9-30(71-24)51-15-42-31-32(51)45-35(41)46-34(31)55)74-75(59,60)65-12-22-17(53)6-27(69-22)48-4-2-25(39)43-36(48)56/h2-5,10,15,17-24,27-30,52-53H,6-9,11-14H2,1H3,(H,59,60)(H,61,62)(H,63,64)(H2,39,43,56)(H2,40,44,57)(H,47,54,58)(H3,41,45,46,55)/t17-,18-,19-,20-,21+,22+,23+,24+,27+,28+,29+,30+/m0/s1	C38H50N13O23P3	PZXSWIXRLNMAQW-OWCVDZIZSA-N	Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)O2)c(=O)[nH]c1=O	1149.79820				pmid	15557264;	;formula	C38H50N13O23P3
chebi:115071				3-[[oxo-[3-(1-piperidinylsulfonyl)phenyl]methyl]amino]benzoic acid		C19H20N2O5S	C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=CC=CC(=C3)C(=O)O	388.439	InChI=1S/C19H20N2O5S/c22-18(20-16-8-4-7-15(12-16)19(23)24)14-6-5-9-17(13-14)27(25,26)21-10-2-1-3-11-21/h4-9,12-13H,1-3,10-11H2,(H,20,22)(H,23,24)	NMLTYVFSQJBYCF-UHFFFAOYSA-N		chebi:22702		lincs	LSM-26533;	;formula	C19H20N2O5S
chebi:128903				[(2R,3R)-1-(cyclopropylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(2-fluorophenyl)methanone		C1CC1CN2[C@H]([C@H](C23CN(C3)C(=O)C4=CC=CC=C4F)C5=CC=CC=C5)CO	C23H25FN2O2	InChI=1S/C23H25FN2O2/c24-19-9-5-4-8-18(19)22(28)25-14-23(15-25)21(17-6-2-1-3-7-17)20(13-27)26(23)12-16-10-11-16/h1-9,16,20-21,27H,10-15H2/t20-,21+/m0/s1	QHMZMKOJUGPHNS-LEWJYISDSA-N	380.456				lincs	LSM-40455;	;formula	C23H25FN2O2
chebi:7542				neurotensin		Neurotensin	5-oxo-L-prolyl-L-leucyl-L-tyrosyl-L-alpha-glutamyl-L-asparaginyl-L-lysyl-L-prolyl-L-arginyl-L-arginyl-L-prolyl-L-tyrosyl-L-isoleucyl-L-leucine	CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)C(CCC(O)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(C)C)NC(=O)C1CCC(=O)N1)C(=O)NC(CC(C)C)C(O)=O	C78H121N21O20	<Glu-Leu-Tyr-Glu-Asn-Lys-Pro-Arg-Arg-Pro-Tyr-Ile-Leu-OH	InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)	1672.92488	PCJGZPGTCUMMOT-UHFFFAOYSA-N	Glp-Leu-Tyr-Glu-Asn-Lys-Pro-Arg-Arg-Pro-Tyr-Ile-Leu-OH		chebi:15841		cas	39379-15-2	55508-42-4;	;kegg	C01836;	;formula	C78H121N21O20
chebi:90067				TG(16:1(9Z)/18:2(9Z,12Z)/20:1(11Z))[iso6]		Tracylglycerol(16:1n7/18:2n6/20:1n9)	TG(54:4)	TG(16:1n7/18:2n6/20:1n9)	(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z)-icos-11-enoate	1-Palmitoleoyl-2-linoleoyl-3-eicosenoyl-glycerol	TAG(16:1w7/18:2w6/20:1w9)	TAG(54:4)	Triacylglycerol	Tracylglycerol(54:4)	TAG(16:1n7/18:2n6/20:1n9)	C57H102O6	TG(16:1/18:2/20:1)	Tracylglycerol(16:1/18:2/20:1)	InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h17,20-21,24-27,29,54H,4-16,18-19,22-23,28,30-53H2,1-3H3/b20-17-,24-21-,27-25-,29-26-/t54-/m1/s1	883.418	O(C(=O)CCCCCCCCC/C=C\\CCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COC(=O)CCCCCCC/C=C\\CCCCCC	Tracylglycerol(16:1w7/18:2w6/20:1w9)	TG(16:1w7/18:2w6/20:1w9)	Triglyceride	SZYBCITYDACFEY-YJXCAZQISA-N	TAG(16:1/18:2/20:1)		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05445;	;metacyc	Triacylglycerols;	;formula	C57H102O6;	;pmid	20671299
chebi:28023		chebi:1065	chebi:19538		2-dehydro-D-galactonate		2-Dehydro-D-galactonate	C6H9O7	D-tagatosonate	193.13200	VBUYCZFBVCCYFD-UZBSEBFBSA-M	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3+,4+/m1/s1	D-lyxo-hex-2-ulosonate	OC[C@@H](O)[C@H](O)[C@H](O)C(=O)C([O-])=O		chebi:24961	chebi:33778		kegg	C03342;	;formula	C6H9O7
chebi:121763				1-[(6-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-ylidene)amino]-3-(4-methylphenyl)thiourea		C19H21N3O2S	RBSSRAAZZZALGM-UHFFFAOYSA-N	355.456	CC1=CC=C(C=C1)NC(=S)NN=C2CC(OC3=C2C=C(C=C3)O)(C)C	InChI=1S/C19H21N3O2S/c1-12-4-6-13(7-5-12)20-18(25)22-21-16-11-19(2,3)24-17-9-8-14(23)10-15(16)17/h4-10,23H,11H2,1-3H3,(H2,20,22,25)				lincs	LSM-33206;	;formula	C19H21N3O2S
chebi:109143				5-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)-1-piperazinyl]ethyl]-1,3,4-oxadiazole-2-carboxamide		InChI=1S/C23H25ClFN5O3/c1-32-17-7-5-16(6-8-17)30-13-11-29(12-14-30)10-9-26-22(31)23-28-27-21(33-23)15-18-19(24)3-2-4-20(18)25/h2-8H,9-15H2,1H3,(H,26,31)	473.929	COC1=CC=C(C=C1)N2CCN(CC2)CCNC(=O)C3=NN=C(O3)CC4=C(C=CC=C4Cl)F	C23H25ClFN5O3	NRYUZDWKDIXETJ-UHFFFAOYSA-N				lincs	LSM-20541;	;formula	C23H25ClFN5O3
chebi:98642				(3S)-2-[(S)-tert-butylsulfinyl]-N-cyclopentyl-4-[3-[4-[dimethylamino(oxo)methyl]phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		602.789	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C(=O)N(C)C)C(=O)NC5CCCC5	InChI=1S/C34H42N4O4S/c1-34(2,3)43(42)38-21-26-20-28(32(40)35-27-11-6-7-12-27)36-31(30(26)29(38)17-18-39)25-10-8-9-24(19-25)22-13-15-23(16-14-22)33(41)37(4)5/h8-10,13-16,19-20,27,29,39H,6-7,11-12,17-18,21H2,1-5H3,(H,35,40)/t29-,43-/m0/s1	BQTKZBMOPJVAHJ-SDSPLPIBSA-N	C34H42N4O4S				lincs	LSM-10021;	;formula	C34H42N4O4S
chebi:106210				LSM-17571		C22H35N3O5S	CCCNC(=O)N(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C=CC)[C@@H](C)CO)C	BVEGZLWFKAUDHP-FUHIMQAGSA-N	InChI=1S/C22H35N3O5S/c1-6-8-18-9-10-21-19(12-18)30-20(14-24(5)22(27)23-11-7-2)16(3)13-25(17(4)15-26)31(21,28)29/h6,8-10,12,16-17,20,26H,7,11,13-15H2,1-5H3,(H,23,27)/t16-,17+,20-/m1/s1	453.597				lincs	LSM-17571;	;formula	C22H35N3O5S
chebi:85231				1-(9Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphate(2-)		1-O-oleyl-2-arachidonoyl-sn-glycero-3-phosphate(2-)	XXNDXYPDJRWJNS-WQOZCSOVSA-L	(2R)-2-{[(9Z-octadecenyl)-2-(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy}-3-{[(9Z)-octadec-9-en-1-yl]oxy}propyl phosphate	C41H71O7P	CCCCCCCC\\C=C/CCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	1-O-(9Z-octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate	InChI=1S/C41H73O7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(42)48-40(39-47-49(43,44)45)38-46-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,28,30,40H,3-10,12,14-16,21,23,25-27,29,31-39H2,1-2H3,(H2,43,44,45)/p-2/b13-11-,19-17-,20-18-,24-22-,30-28-/t40-/m1/s1	706.97310	PA (1-O-18:1n-9/20:4n-6)		chebi:73332		formula	C41H71O7P
chebi:65825				elaeodendroside B		4-[(1R,3aS,3bR,6aR,7aS,11S,11aS,12aR,13aR,13bS,15aR)-3a,11a-dihydroxy-11-methoxy-13a,15a-dimethyl-2,3,3a,3b,4,5,6a,9,10,11,11a,12a,13,13a,13b,14,15,15a-octadecahydro-1H,7aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-1-yl]furan-2(5H)-one	516.62310	C29H40O8	[H][C@@]12C[C@@]3(C)C(CC[C@]4([H])[C@]3([H])CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)=C[C@@]1([H])O[C@]1([H])OCC[C@H](OC)[C@]1(O)O2	InChI=1S/C29H40O8/c1-26-14-22-21(36-25-29(32,37-22)23(33-3)8-11-34-25)13-17(26)4-5-20-19(26)6-9-27(2)18(7-10-28(20,27)31)16-12-24(30)35-15-16/h12-13,18-23,25,31-32H,4-11,14-15H2,1-3H3/t18-,19+,20-,21-,22-,23+,25+,26+,27-,28+,29+/m1/s1	GKRZHFATSIESKX-VXCHEOLLSA-N		chebi:50523	chebi:26766	chebi:38131	chebi:37407	chebi:26878		pmid	17547460;	;formula	C29H40O8;	;reaxys	3599480
chebi:18052		chebi:25067	chebi:14524		loganate		InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/p-1/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1	(1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate	C16H23O10	JNNGEAWILNVFFD-CDJYTOATSA-M	375.34782	[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@@H](OC=C2C([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O		chebi:35757		kegg	C01512;	;formula	C16H23O10
chebi:28819		chebi:25486	chebi:566122	chebi:545774	chebi:7485		naringin		C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O	(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	Naringin	Naringoside	Naringenin 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucoside]	C27H32O14	DFPMSGMNTNDNHN-ZPHOTFPESA-N	Naringenin 7-O-neohesperidoside	580.53460	Naringenin 7-O-alpha-L-rhamnosyl-(1->2)-beta-D-glucoside	InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1		chebi:38749		wikipedia	Naringin;	;cas	10236-47-2;	;lincs	LSM-2038;	;kegg	C09789;	;hmdb	HMDB02927;	;formula	C27H32O14	580.53460;	;beilstein	102012;	;metacyc	NARINGIN;	;pmid	23111634	22847135	22985397	21636685	22965302;	;knapsack	C00000983;	;reaxys	102012
chebi:129844				(6S,7S,8S)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[(4-methylphenyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		430.515	CC1=CC=C(C=C1)CN2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=CC=C5F	MTLIKKOEYLZGAR-SLQPCKNISA-N	InChI=1S/C27H27FN2O2/c1-18-6-8-19(9-7-18)14-29-15-24-27(25(17-31)30(24)26(32)16-29)21-12-10-20(11-13-21)22-4-2-3-5-23(22)28/h2-13,24-25,27,31H,14-17H2,1H3/t24-,25-,27+/m1/s1	C27H27FN2O2				lincs	LSM-41395;	;formula	C27H27FN2O2
chebi:115574				4,5-dimethyl-2-[4-(3-nitrophenyl)-2-thiazolyl]-1H-pyrazol-3-one		InChI=1S/C14H12N4O3S/c1-8-9(2)16-17(13(8)19)14-15-12(7-22-14)10-4-3-5-11(6-10)18(20)21/h3-7,16H,1-2H3	CC1=C(NN(C1=O)C2=NC(=CS2)C3=CC(=CC=C3)[N+](=O)[O-])C	316.337	C14H12N4O3S	HLMSNQZZJAMDED-UHFFFAOYSA-N				lincs	LSM-27031;	;formula	C14H12N4O3S
chebi:97060				N-[(2S,4aS,12aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		JZWHDUCFLDKMHA-MYIHVTGJSA-N	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NCC5=CC6=C(C=C5)OCO6	InChI=1S/C30H35N3O8/c1-33-23-5-4-21(14-28(34)31-15-18-2-6-25-26(12-18)40-17-39-25)41-27(23)16-38-24-7-3-20(13-22(24)30(33)36)32-29(35)19-8-10-37-11-9-19/h2-3,6-7,12-13,19,21,23,27H,4-5,8-11,14-17H2,1H3,(H,31,34)(H,32,35)/t21-,23-,27-/m0/s1	C30H35N3O8	565.615				lincs	LSM-8439;	;formula	C30H35N3O8
chebi:85616				viridicatumtoxin		565.56780	NSC 159628	C30H31NO10	viridicatumtoxin A	COc1cc(O)c2c(O)c3C(=O)[C@]4(O)C(=O)C(C(N)=O)=C(O)C[C@]4(O)[C@@H](O)c3c3C[C@@]4(c1c23)C(C)=CCCC4(C)C	InChI=1S/C30H31NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,23,32-35,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)/t23-,28-,29-,30+/m0/s1	SC 28762	(1S,7a'S,11a'S,12'S)-5',6',7a',10',11a',12'-hexahydroxy-3'-methoxy-2,6,6-trimethyl-7',8'-dioxo-7',7a',8',11',11a',12'-hexahydro-1'H-spiro[cyclohex-2-ene-1,2'-cyclopenta[de]tetracene]-9'-carboxamide	SUWQGLGDFGHZNH-WBWZXODPSA-N		chebi:35618	chebi:3992	chebi:35681	chebi:33823	chebi:51751	chebi:76224	chebi:51689	chebi:26878		beilstein	2934660;	;cas	39277-41-3;	;pmid	18204818	24287995	4122267	25356913	22590971	23168407	25706180;	;formula	C30H31NO10;	;reaxys	2934660
chebi:121456				5-(2-chlorophenyl)-N-phenyl-2-furancarboxamide		C17H12ClNO2	C1=CC=C(C=C1)NC(=O)C2=CC=C(O2)C3=CC=CC=C3Cl	297.736	InChI=1S/C17H12ClNO2/c18-14-9-5-4-8-13(14)15-10-11-16(21-15)17(20)19-12-6-2-1-3-7-12/h1-11H,(H,19,20)	LEPJYIMGRAIRJN-UHFFFAOYSA-N				lincs	LSM-32899;	;formula	C17H12ClNO2
chebi:99091				2-[(2R,3S,6R)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide		391.462	YJKUDHPPBXQQCK-BQFCYCMXSA-N	InChI=1S/C20H29N3O5/c1-23(2)12-20(26)22-16-9-8-15(28-18(16)13-24)10-19(25)21-11-14-6-4-5-7-17(14)27-3/h4-9,15-16,18,24H,10-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16-,18-/m0/s1	CN(C)CC(=O)N[C@H]1C=C[C@H](O[C@H]1CO)CC(=O)NCC2=CC=CC=C2OC	C20H29N3O5		chebi:22475		lincs	LSM-10470;	;formula	C20H29N3O5
chebi:12350				beta-D-fructofuranose 2-phosphate		2-O-phosphono-beta-D-fructofuranose	C6H13O9P	2-phospho-beta-D-fructofuranose	OC[C@H]1O[C@@](CO)(OP(O)(O)=O)[C@@H](O)[C@@H]1O	InChI=1S/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6+/m1/s1	beta-D-Fructose 2-phosphate	beta-D-Fructofuranose 2-phosphate	260.13578	beta-D-fructofuranose 2-(dihydrogen phosphate)	PMTUDJVZIGZBIX-ZXXMMSQZSA-N		chebi:27884		cas	19046-69-6;	;beilstein	1386343;	;kegg	C03267;	;formula	C6H13O9P
chebi:78917				triacontahexaenoic acid		triacontahexaenoic acids		chebi:26208	chebi:59202	chebi:27283		formula	
chebi:224366				tert-butylammonium		1,1-dimethylethylammonium	C4H12N	2-methylpropan-2-aminium	tert-Butyl-ammonium	74.14480	YBRBMKDOPFTVDT-UHFFFAOYSA-O	tert-butylamine	CC(C)(C)[NH3+]	1,1-dimethylethanammonium	InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3/p+1				metacyc	CPD-15151;	;formula	C4H12N
chebi:82614				diminazene(2+)		(triaz-1-ene-1,3-diyldi-4,1-phenylene)bis(iminomethanaminium)	C14H17N7	InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)/p+2	XNYZHCFCZNMTFY-UHFFFAOYSA-P	283.33060	NC(=[NH2+])c1ccc(NN=Nc2ccc(cc2)C(N)=[NH2+])cc1				pmid	7902657;	;formula	C14H17N7
chebi:29028		chebi:24815	chebi:60794	chebi:5398		glucobrassicin		InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1	C16H20N2O9S2	3-IMG	3-Indolylmethyl glucosinolate	448.46800	Glucobrassicin	DNDNWOWHUWNBCK-JZYAIQKZSA-N	OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O	1-S-[2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose	indol-3-ylmethylglucosinolate	3-Indolylmethylglucosinolate	Indolylmethyl glucosinolate		chebi:79364		wikipedia	Glucobrassicin;	;cas	4356-52-9;	;kegg	C05837;	;hmdb	HMDB30243;	;formula	C16H20N2O9S2;	;beilstein	504069;	;reaxys	504069;	;pmid	19567706;	;knapsack	C00000125;	;metacyc	CPD-1863
chebi:95458				(2S,3S,4R)-2-cyano-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide		InChI=1S/C21H27N3O2/c1-2-12-23-21(26)24-18(13-22)20(19(24)14-25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h6,8-11,18-20,25H,2-5,7,12,14H2,1H3,(H,23,26)/t18-,19+,20+/m1/s1	C21H27N3O2	CCCNC(=O)N1[C@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO	353.459	BSUDBHASFVKNIG-AABGKKOBSA-N				lincs	LSM-6837;	;formula	C21H27N3O2
chebi:53192				N-sulfonylimidate		CNO3SR3	N-sulfonylimidates	[*]S(=O)(=O)\\N=C(\\[*])O[*]	106.08100		chebi:52479		formula	CNO3SR3
chebi:113542				3-hydroxy-1-benzopyran-2-one		162.142	C9H6O3	MJKVTPMWOKAVMS-UHFFFAOYSA-N	InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H	C1=CC=C2C(=C1)C=C(C(=O)O2)O				lincs	LSM-24960;	;formula	C9H6O3
chebi:29118		chebi:11460	chebi:29628	chebi:14589		methanophenazine		methanophenazine	Methanophenazine	2-(2,3-Dihydro-all-trans-pentaprenyloxy)phenazine	538.80578	2-[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yloxy]phenazine	CC(CCOc1ccc2nc3ccccc3nc2c1)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	2-(2,3-Dihydropentaprenyloxy)phenazine	C37H50N2O	2-(2,3-Dihydro-all-trans-tetraprenyloxy)phenazine	InChI=1S/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+	VRHMBACMYZITGD-QAAQOENVSA-N				beilstein	8741237;	;kegg	C11903;	;formula	C37H50N2O
chebi:57257				1L-myo-inositol 1,2,3,4,6-pentakisphosphate(10-)		CTPQAXVNYGZUAJ-QWBQGLJISA-D	C6H7O21P5	569.97600	1L-myo-inositol 1,2,3,4,6-pentakis(phosphate)	InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4+,5-,6+	O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O				beilstein	7685232;	;formula	C6H7O21P5
chebi:66286				quercetin 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside]-7-O-beta-D-glucopyranoside		3-[(6-deoxy-2-O-{6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside	SHRUKDVTMUBNTL-XJRUTDMXSA-N	InChI=1S/C42H46O23/c1-15-28(49)34(55)39(65-41-36(57)33(54)30(51)25(63-41)14-58-26(48)9-4-16-2-6-18(44)7-3-16)42(59-15)64-38-31(52)27-22(47)11-19(60-40-35(56)32(53)29(50)24(13-43)62-40)12-23(27)61-37(38)17-5-8-20(45)21(46)10-17/h2-12,15,24-25,28-30,32-36,39-47,49-51,53-57H,13-14H2,1H3/b9-4+/t15-,24+,25+,28-,29+,30+,32-,33-,34+,35+,36+,39+,40+,41-,42-/m0/s1	C42H46O23	[H][C@]1(O[C@H](COC(=O)\\C=C\\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@H]1O)Oc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1	918.80080		chebi:36087		pmid	11738417;	;formula	C42H46O23;	;reaxys	9183212
chebi:116814				2-[[(4-ethoxyphenyl)-oxomethyl]amino]acetic acid [2-(9H-fluoren-3-yl)-2-oxoethyl] ester		InChI=1S/C26H23NO5/c1-2-31-21-11-9-17(10-12-21)26(30)27-15-25(29)32-16-24(28)20-8-7-19-13-18-5-3-4-6-22(18)23(19)14-20/h3-12,14H,2,13,15-16H2,1H3,(H,27,30)	C26H23NO5	RBKZERXXLBFHKS-UHFFFAOYSA-N	CCOC1=CC=C(C=C1)C(=O)NCC(=O)OCC(=O)C2=CC3=C(CC4=CC=CC=C43)C=C2	429.465				lincs	LSM-28265;	;formula	C26H23NO5
chebi:119816				4-(4-anilinoanilino)-2-quinazolinecarboxylic acid ethyl ester		UNOMFBSHXIYLIY-UHFFFAOYSA-N	384.431	InChI=1S/C23H20N4O2/c1-2-29-23(28)22-26-20-11-7-6-10-19(20)21(27-22)25-18-14-12-17(13-15-18)24-16-8-4-3-5-9-16/h3-15,24H,2H2,1H3,(H,25,26,27)	CCOC(=O)C1=NC2=CC=CC=C2C(=N1)NC3=CC=C(C=C3)NC4=CC=CC=C4	C23H20N4O2				lincs	LSM-31260;	;formula	C23H20N4O2
chebi:108545				2-thiophenecarboxylic acid (4-acetamidophenyl) ester		FGNYPSLGEUCLPH-UHFFFAOYSA-N	C13H11NO3S	CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=CS2	InChI=1S/C13H11NO3S/c1-9(15)14-10-4-6-11(7-5-10)17-13(16)12-3-2-8-18-12/h2-8H,1H3,(H,14,15)	261.298		chebi:36054		lincs	LSM-19919;	;formula	C13H11NO3S
chebi:79893				1-Chloro-4-(2,2-dichloro-1-phenylethyl)benzene		WGVZTXVTROOVLN-UHFFFAOYSA-N	ClC(Cl)C(c1ccccc1)c1ccc(Cl)cc1	InChI=1S/C14H11Cl3/c15-12-8-6-11(7-9-12)13(14(16)17)10-4-2-1-3-5-10/h1-9,13-14H	1,1-Dichloro-2-(p-chlorophenyl)-2-phenylethane	C14H11Cl3	285.59600				kegg	C15392;	;formula	C14H11Cl3
chebi:10698				2-cis,6-trans,10-trans-geranylgeranyl diphosphate		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O	OINNEUNVOZHBOX-KWBDAJKESA-N	Geranylneryl diphosphate	C20H36O7P2	(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate	2-cis,6-trans,10-trans-Geranylgeranyl diphosphate	trans,trans,cis-Geranylgeranyl diphosphate	InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15-	450.44316	trans,trans,cis-Geranylgeranyl pyrophosphate		chebi:15831		beilstein	8951366;	;kegg	C11356;	;formula	C20H36O7P2;	;lipid_maps_instance	LMPR0104010003
chebi:98950				N-[(4R,7R,8R)-5-[(4-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H32FN3O5/c1-16-13-30(25(32)19-6-8-20(27)9-7-19)17(2)15-35-23-11-10-21(28-18(3)31)12-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,31)/t16-,17-,24+/m1/s1	485.549	C26H32FN3O5	OZIBRDAYFOJMNO-OJLQRUNKSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=C(C=C3)F		chebi:24995		lincs	LSM-10329;	;formula	C26H32FN3O5
chebi:107978				propanoic acid [4-[[2-furanyl(oxo)methyl]amino]phenyl] ester		MSPUYHYGERNXGU-UHFFFAOYSA-N	InChI=1S/C14H13NO4/c1-2-13(16)19-11-7-5-10(6-8-11)15-14(17)12-4-3-9-18-12/h3-9H,2H2,1H3,(H,15,17)	CCC(=O)OC1=CC=C(C=C1)NC(=O)C2=CC=CO2	C14H13NO4	259.258				lincs	LSM-19355;	;formula	C14H13NO4
chebi:59122				2-iodobenzoate		InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1	247.00990	o-iodobenzoate	C7H4IO2	[O-]C(=O)c1ccccc1I	CJNZAXGUTKBIHP-UHFFFAOYSA-M	2-iodobenzoate		chebi:59123	chebi:70856		beilstein	1869223;	;pmid	701084;	;formula	C7H4IO2
chebi:86500				N-myristoylglycinate		C16H30NO3	InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20)/p-1	N-tetradecanoylglycine	CCCCCCCCCCCCCC(=O)NCC([O-])=O	284.41480	DYUGTPXLDJQBRB-UHFFFAOYSA-M	(tetradecanoylamino)acetate	N-tetradecanoylglycinate		chebi:57670		formula	C16H30NO3
chebi:30139				tetrahydroaluminate(1-)		AlH4	tetrahydridoaluminate(1-)	InChI=1S/Al.4H/q-1;;;;	WVZWSVHLGBNEIG-UHFFFAOYSA-N	AlH4(-)	alumanuide	[H][Al-]([H])([H])[H]	31.01330	AlH4-	[AlH4](-)				cas	19469-81-9;	;gmelin	247;	;formula	AlH4
chebi:76422				(3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosa-13,16,19,22-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	1178.16600	D-3-hydroxy-(13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA(4-)	DJFYUJGCXYXLHR-USTMILFWSA-J	(3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-coenzyme A(4-)	(3R)-hydroxy-(13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA	(R)-3-hydroxy-(13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA(4-)	C49H78N7O18P3S	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(R)-3-hydroxy-(13Z,16Z,19Z,22Z)-octacosatetraenoyl-coenzyme A(4-)	(R)-3-OH-C28:4(omega-6)-CoA(4-)	InChI=1S/C49H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h8-9,11-12,14-15,17-18,35-38,42-44,48,57,60-61H,4-7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-4/b9-8-,12-11-,15-14-,18-17-/t37-,38-,42-,43-,44+,48-/m1/s1		chebi:84948	chebi:57319	chebi:65102		formula	C49H78N7O18P3S
chebi:46506				(7R)-7-(6,7-dihydro-5H-cyclopenta[d]imidazo[2,1-b][1,3]thiazol-2-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid		(6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID	CHNMLWCTGYMVFH-GFCCVEGCSA-N	[H]OC(=O)C1=NC([H])=C(C(=O)O[H])[C@@]([H])(SC1([H])[H])c1nc2sc3c(n2c1[H])C([H])([H])C([H])([H])C3([H])[H]	(7R)-7-(6,7-dihydro-5H-cyclopenta[d]imidazo[2,1-b][1,3]thiazol-2-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid	363.41354	InChI=1S/C15H13N3O4S2/c19-13(20)7-4-16-9(14(21)22)6-23-12(7)8-5-18-10-2-1-3-11(10)24-15(18)17-8/h4-5,12H,1-3,6H2,(H,19,20)(H,21,22)/t12-/m1/s1	C15H13N3O4S2		chebi:48894		pdbechem	WY2;	;formula	C15H13N3O4S2
chebi:48775		chebi:3290	chebi:48773		cadmium(2+)		cadmium(II) cation	cadmium, ion (Cd2+)	Cd(2+)	InChI=1S/Cd/q+2	Cd2+	[Cd++]	cadmium(2+) ion	cadmium(2+)	WLZRMCYVCSSEQC-UHFFFAOYSA-N	Cd	CADMIUM ION	112.41100				cas	22537-48-0;	;pdbechem	CD;	;kegg	C01413;	;gmelin	6851;	;formula	112.41100	Cd
chebi:86965				(3S,4S)-A2-32-01		(3S,4S)-3-(non-8-en-1-yl)-4-[2-(pyridin-3-yl)ethyl]oxetan-2-one	InChI=1S/C19H27NO2/c1-2-3-4-5-6-7-8-11-17-18(22-19(17)21)13-12-16-10-9-14-20-15-16/h2,9-10,14-15,17-18H,1,3-8,11-13H2/t17-,18-/m0/s1	301.42320	C=CCCCCCCC[C@H]1[C@H](CCc2cccnc2)OC1=O	C19H27NO2	WBHVHPLFRGISDD-ROUUACIJSA-N		chebi:86967		formula	C19H27NO2
chebi:86676				lignin cw compound-1025		C33H34O12	JDKZOMBGWPSOCM-FOWTUZBSSA-N	CC(=O)OCC(C(C=1C=CC(=C(C1)OC)OC(\\C=C\\C=2C=CC(=C(C2)OC)OC(C)=O)=O)OC(C)=O)OC3=CC=CC=C3OC	InChI=1S/C33H34O12/c1-20(34)41-19-31(44-26-10-8-7-9-25(26)38-4)33(43-22(3)36)24-13-15-28(30(18-24)40-6)45-32(37)16-12-23-11-14-27(42-21(2)35)29(17-23)39-5/h7-18,31,33H,19H2,1-6H3/b16-12+	622.205026528				formula	C33H34O12
chebi:132123				1,2-benzoquinones		o-benzoquinones	ortho-benzoquinones		chebi:22729	chebi:25622		
chebi:122077				3-(3-chlorophenyl)-1-[(1-methyl-3-indolyl)methyl]-1-[3-(4-morpholinyl)propyl]thiourea		JZWQVKCQOJKTEF-UHFFFAOYSA-N	C24H29ClN4OS	CN1C=C(C2=CC=CC=C21)CN(CCCN3CCOCC3)C(=S)NC4=CC(=CC=C4)Cl	457.033	InChI=1S/C24H29ClN4OS/c1-27-17-19(22-8-2-3-9-23(22)27)18-29(11-5-10-28-12-14-30-15-13-28)24(31)26-21-7-4-6-20(25)16-21/h2-4,6-9,16-17H,5,10-15,18H2,1H3,(H,26,31)				lincs	LSM-33520;	;formula	C24H29ClN4OS
chebi:50496				pentaatomic sulfur		S5				formula	S5
chebi:83891				N-icosenoyl-(3-O-sulfo-D-galactosyl)sphingosine(1-)		N-(eicosenoyl)-(3-O-sulfo-D-galactosyl)-sphing-4-enine	C20:1 galactosylceramide sulfate	3-O-sulfo-D-galactosyl-N-icosenoylsphing-4-enine(1-)	3-O-sulfo-D-galactosyl-N-eicosenoylsphing-4-enine(1-)	N-eicosenoyl-(3-O-sulfo-D-galactosyl)sphingosine(1-)	567.69000	C25H45NO11SR	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC([*])=O		chebi:83875		formula	C25H45NO11SR
chebi:42018				3-(2-deoxy-5-O-phosphonoribofuranosyl)pyridine-2,6-dicarboxylic acid		(1R)-1,4-anhydro-2-deoxy-1-(2,6-dicarboxypyridin-3-yl)-5-O-phosphono-D-erythro-pentitol	363.21406	[H]OC(=O)c1nc(C(=O)O[H])c(c([H])c1[H])[C@]1([H])O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]([H])(O[H])C1([H])[H]	CHBIMKWOMAYTSS-DJLDLDEBSA-N	InChI=1S/C12H14NO10P/c14-7-3-8(23-9(7)4-22-24(19,20)21)5-1-2-6(11(15)16)13-10(5)12(17)18/h1-2,7-9,14H,3-4H2,(H,15,16)(H,17,18)(H2,19,20,21)/t7-,8+,9+/m0/s1	C12H14NO10P	2-DEOXYRIBOFURANOSYL-PYRIDINE-2,6-DICARBOXYLIC ACID-5'-MONOPHOSPHATE				pdbechem	DPY;	;formula	C12H14NO10P
chebi:66555				laurinterol		295.21500	InChI=1S/C15H19BrO/c1-9-6-13(17)11(7-12(9)16)14(2)5-4-10-8-15(10,14)3/h6-7,10,17H,4-5,8H2,1-3H3/t10-,14+,15+/m1/s1	UGGAHNIITODSKB-ONERCXAPSA-N	[H][C@]12CC[C@@](C)(c3cc(Br)c(C)cc3O)[C@@]1(C)C2	C15H19BrO				kegg	C17136;	;formula	C15H19BrO;	;cas	10539-87-4;	;patent	JP8245359	WO2009048195;	;pmid	15549668	18598167	11302194;	;reaxys	1880118
chebi:30668				bromidotricarbonyl[benzene-1,2-diylbis(dimethylarsane)]molybdenum(1+)		InChI=1S/C10H16As2.3CO.BrH.Mo/c1-11(2)9-7-5-6-8-10(9)12(3)4;3*1-2;;/h5-8H,1-4H3;;;;1H;/q;;;;;+2/p-1	[MoBr(CO)3(diars)](+)	C13H16As2BrMoO3	C[As+]1(C)c2ccccc2[As+](C)(C)[Mo-]1(Br)(C#[O])(C#[O])C#[O]	bromidotricarbonyl[benzene-1,2-diylbis(dimethylarsane)]molybdenum(1+)	[MoBr(CO)3Diars](+)	545.95000	JESPAOUXNGIWBR-UHFFFAOYSA-M				molbase	318;	;formula	C13H16As2BrMoO3
chebi:68090				lapidilectine A, (rel)-		InChI=1S/C24H28N2O6/c1-30-19(27)17-15-22-9-6-13-25(22)14-12-23(20(28)31-2)16-7-4-5-8-18(16)26(21(29)32-3)24(17,23)11-10-22/h4-9,17H,10-15H2,1-3H3/t17-,22+,23+,24+/m0/s1	C24H28N2O6	rel-Trimethyl (1R,9S,16R,18R)-2,12-diazapentacyclo[14.2.2.0[1,9].0[3,8].0[12,16]]icosa-3,5,7,14-tetraene-2,9,18-tricarboxylate	YLBUDFTWGUSIKB-QKBJRNKPSA-N	440.48890	COC(=O)[C@@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2CC=C3)C(=O)OC		chebi:46867		pmid	21428274;	;formula	C24H28N2O6
chebi:86204				chromium trinitrate		Cr(NO3)3	Chromium (3+) nitrate	PHFQLYPOURZARY-UHFFFAOYSA-N	238.01080	chromium(3+) trinitrate	Chromic nitrate	InChI=1S/Cr.3NO3/c;3*2-1(3)4/q+3;3*-1	[Cr+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O	Chromium(III) nitrate	CrN3O9				cas	13548-38-4;	;wikipedia	Chromium_nitrate;	;reaxys	11343059;	;formula	CrN3O9
chebi:125326				N-[5-fluoro-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]-2-thiophenecarboxamide		InChI=1S/C19H12FN3O2S/c20-11-7-8-12(15(10-11)23-18(24)16-6-3-9-26-16)17-19(25)22-14-5-2-1-4-13(14)21-17/h1-10H,(H,22,25)(H,23,24)	C19H12FN3O2S	C1=CC=C2C(=C1)NC(=O)C(=N2)C3=C(C=C(C=C3)F)NC(=O)C4=CC=CS4	DWCAZANCTMQOOT-UHFFFAOYSA-N	365.383				lincs	LSM-36798;	;formula	C19H12FN3O2S
chebi:89636				Ganglioside GD3 (d18:1/16:0)		alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-delta-galactosyl-1,4-beta-glucosyl-1,1'-ceramide	C68H121N3O29	Ganglioside Glac2	WGTSGZPPZIZIMI-SMHGBGSGSA-N	LMG 4	GD3	N,N'-Diacetyl-Ganglioside GD3	NeuAc-alpha2->8NeuAc-alpha2->3Gal-beta1->4Glc-beta1->1'Cer	N,N'-Diacetylganglioside GD3	Glac2	[C@]1(C[C@@H]([C@H](C(O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)(C(=O)O)O[C@@H]([C@@H](O)C2O[C@@](C[C@@H]([C@H]2NC(=O)C)O)(O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCC)O)O)O)C(=O)O)CO	InChI=1S/C68H121N3O29/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(78)42(71-50(82)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-93-63-57(87)56(86)59(49(38-75)95-63)96-64-58(88)62(54(84)47(36-73)94-64)100-68(66(91)92)34-45(80)52(70-41(4)77)61(99-68)55(85)48(37-74)97-67(65(89)90)33-44(79)51(69-40(3)76)60(98-67)53(83)46(81)35-72/h29,31,42-49,51-64,72-75,78-81,83-88H,5-28,30,32-39H2,1-4H3,(H,69,76)(H,70,77)(H,71,82)(H,89,90)(H,91,92)/b31-29+/t42-,43+,44-,45-,46+,47+,48+,49+,51+,52+,53+,54-,55+,56+,57?,58+,59+,60?,61?,62-,63+,64-,67+,68-/m0/s1	NeuAc-GD3	alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-glucosyl-1,1'-ceramide	(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-3-acetamido-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,6R)-6-{[(2S,3R,4E)-2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid	NeuAc-alpha2->8NeuAc2->3LacCer	II3(NeuAc)2-LacCer	1444.694	N-Acetylneuraminyl N-acetylneuraminylgalactosylglucosylceramide	Ganglioside GD3		chebi:28892		cas	104443-61-0;	;hmdb	HMDB04913;	;pmid	10887501	7819150	11571697	15024124	2403416	9761454	8155384	1292783;	;formula	C68H121N3O29
chebi:106501				N-[(4S,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C25H38N4O5/c1-16-12-29(23(30)14-27(3)4)17(2)15-34-21-10-9-19(26-24(31)18-7-8-18)11-20(21)25(32)28(5)13-22(16)33-6/h9-11,16-18,22H,7-8,12-15H2,1-6H3,(H,26,31)/t16-,17+,22-/m1/s1	474.594	C25H38N4O5	JUIHLWHRNYURSY-HYFFOGBASA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C		chebi:24995		lincs	LSM-17859;	;formula	C25H38N4O5
chebi:26383				pullulanpyrazole		pullulanpyrazole		chebi:26384		
chebi:131227				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]-2-pyrazinecarboxamide		InChI=1S/C20H26N4O5S/c25-13-19-17(24-20(26)18-12-21-10-11-22-18)7-6-16(29-19)8-9-23-30(27,28)14-15-4-2-1-3-5-15/h1-5,10-12,16-17,19,23,25H,6-9,13-14H2,(H,24,26)/t16-,17-,19+/m1/s1	434.511	C1C[C@H]([C@@H](O[C@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=NC=CN=C3	C20H26N4O5S	JKKDNXFJBMMQFP-LMMKCTJWSA-N				lincs	LSM-13834;	;formula	C20H26N4O5S
chebi:37136		chebi:32593	chebi:34552	chebi:49494		barium(2+)		barium(II) cation	Ba(2+)	137.32700	InChI=1S/Ba/q+2	Ba	Barium	barium(2+)	[Ba++]	BARIUM ION	Ba2+	barium(2+) ion	XDFCIPNJCBUZJN-UHFFFAOYSA-N		chebi:39125		cas	22541-12-4;	;pdbechem	BA;	;kegg	C13881;	;gmelin	6848;	;formula	Ba	137.32700
chebi:103134				LSM-14479		XYLRKRISJMFHFX-DOYHNPMNSA-N	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20+,21+,22-/m1/s1	C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC	473.563		chebi:24995		lincs	LSM-14479;	;formula	C25H35N3O6
chebi:78176				undecanoyl-CoA		IZWCGXGZGYKDHR-GRBGHKMPSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(undecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}	undecanoyl-coenzyme A	CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C32H56N7O17P3S	935.81000	InChI=1S/C32H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h19-21,25-27,31,42-43H,4-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,25-,26-,27+,31-/m1/s1		chebi:61907		hmdb	HMDB13114;	;formula	C32H56N7O17P3S
chebi:92068				4-methoxy-6-phenyl-1H-pyrimidine-2-thione		218.276	ZFOOVAVTANPKPB-UHFFFAOYSA-N	C11H10N2OS	InChI=1S/C11H10N2OS/c1-14-10-7-9(12-11(15)13-10)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13,15)	COC1=NC(=S)NC(=C1)C2=CC=CC=C2				lincs	LSM-2060;	;formula	C11H10N2OS
chebi:64650				enniatin B4		Enniatin D	653.84700	PKDCQKBQAKLZBD-SCUYQTRWSA-N	CC(C)C[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C	InChI=1S/C34H59N3O9/c1-17(2)16-23-32(41)44-27(21(9)10)30(39)36(14)25(19(5)6)34(43)46-28(22(11)12)31(40)37(15)24(18(3)4)33(42)45-26(20(7)8)29(38)35(23)13/h17-28H,16H2,1-15H3/t23-,24-,25-,26+,27+,28+/m0/s1	C34H59N3O9	(3S,6R,9S,12R,15S,18R)-3-isobutyl-6,9,12,15,18-pentaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone		chebi:64648		kegg	C15757;	;formula	C34H59N3O9;	;patent	EP1721901;	;pmid	1399840;	;knapsack	C00018906	C00016733;	;reaxys	9306191
chebi:47805				25-hydroxy-24-oxocalciol		InChI=1S/C27H42O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-24,28,30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,27-/m1/s1	414.62058	25-Hydroxy-24-oxocholecalciferol	[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)CCC(=O)C(C)(C)O	(3S,5Z,7E)-3,25-dihydroxy-9,10-secocholesta-5,7,10-trien-24-one	25-hydroxy-24-oxocalciol	DDZHNKIBJQESJA-AHMPPUFCSA-N	25-hydroxy-24-oxovitamin D3	24-oxo-25(OH)D3	25-Hydroxy-24-oxovitamin D3	24-Keto-25-hydroxyvitamin D3	24-oxo-25-hydroxyvitamin D3	24-oxocalcidiol	C27H42O3		chebi:47806		beilstein	5628504;	;cas	74886-61-6;	;formula	C27H42O3;	;lipid_maps_instance	LMST03020164
chebi:5400				glucocheirolin		3-Methylsufonylpropyl glucosinolate	Glucocheirolin	OFKKQTQFWWIRBD-ZHVGPZTNSA-M	CS(=O)(=O)CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O	C11H20NO11S3	1-S-[4-(methylsulfonyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose	438.47464	InChI=1S/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/p-1/t6-,8-,9+,10-,11+/m1/s1	4-methylsulfonylbutylglucosinolate				cas	15592-36-6;	;beilstein	5664221;	;kegg	C08405;	;knapsack	C00001466;	;formula	C11H20NO11S3
chebi:57492				isopropylaminium		C3H10N	60.11820	InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3/p+1	JJWLVOIRVHMVIS-UHFFFAOYSA-O	propan-2-aminium	CC(C)[NH3+]	isopropylamine				gmelin	323087;	;formula	C3H10N
chebi:71727				phosphatidylethanolamine 36:1 zwitterion		PE(36:1)	phosphatidylethanolamine(36:1)	PE 36:1	C41H80NO8P	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O		chebi:64612		formula	C41H80NO8P
chebi:80540				12-trans-Hydroxy juvenile hormone III		COC(=O)\\C=C(/C)CC\\C=C(/C)CC[C@H]1O[C@]1(C)CO	C16H26O4	282.37520	InChI=1S/C16H26O4/c1-12(8-9-14-16(3,11-17)20-14)6-5-7-13(2)10-15(18)19-4/h6,10,14,17H,5,7-9,11H2,1-4H3/b12-6+,13-10+/t14-,16-/m1/s1	SQVPMPJSJJNPOS-TWAVMNLWSA-N				kegg	C16508;	;formula	C16H26O4
chebi:129412				(1R)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-[oxo(3-pyridinyl)methyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		515.537	C28H26FN5O4	GBUWESMSGGKWQH-QHCPKHFHSA-N	InChI=1S/C28H26FN5O4/c1-38-20-7-8-21-22(11-20)32-25-23(13-35)34(26(36)17-4-3-9-30-12-17)16-28(24(21)25)14-33(15-28)27(37)31-19-6-2-5-18(29)10-19/h2-12,23,32,35H,13-16H2,1H3,(H,31,37)/t23-/m0/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)C(=O)NC5=CC(=CC=C5)F)C(=O)C6=CN=CC=C6)CO				lincs	LSM-40963;	;formula	C28H26FN5O4
chebi:102254				3-chloro-N-[(2S,3S)-4-[(3-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		WFGAJOALFFTPKS-GSHUGGBRSA-N	C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@@H](CN(C)S(=O)(=O)C2=CC(=CC=C2)Cl)OC	C22H30Cl2N2O6S2	InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-10-6-8-19(24)12-21)22(32-4)14-25(3)33(28,29)20-9-5-7-18(23)11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17+,22+/m0/s1	553.522		chebi:35358		lincs	LSM-13609;	;formula	C22H30Cl2N2O6S2
chebi:107882				[3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone		C21H14BrF3N4OS	C1CC2=CC=CC=C2N(C1)C(=O)C3=NN4C(=CC(=NC4=C3Br)C5=CC=CS5)C(F)(F)F	507.328	NDSCASPUZDGXFQ-UHFFFAOYSA-N	InChI=1S/C21H14BrF3N4OS/c22-17-18(20(30)28-9-3-6-12-5-1-2-7-14(12)28)27-29-16(21(23,24)25)11-13(26-19(17)29)15-8-4-10-31-15/h1-2,4-5,7-8,10-11H,3,6,9H2				lincs	LSM-19259;	;formula	C21H14BrF3N4OS
chebi:117234				3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid [2-oxo-2-(1-piperidinyl)ethyl] ester		NKIKANOKTSXHAQ-UHFFFAOYSA-N	CC(C)C(C(=O)OCC(=O)N1CCCCC1)NC(=O)OCC2=CC=CC=C2	C20H28N2O5	InChI=1S/C20H28N2O5/c1-15(2)18(21-20(25)27-13-16-9-5-3-6-10-16)19(24)26-14-17(23)22-11-7-4-8-12-22/h3,5-6,9-10,15,18H,4,7-8,11-14H2,1-2H3,(H,21,25)	376.447		chebi:23643		lincs	LSM-28683;	;formula	C20H28N2O5
chebi:128065				(6S,7S,8R)-7-[4-(1-cyclopentenyl)phenyl]-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C25H26FN3O3	435.492	C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)NC5=CC=C(C=C5)F	InChI=1S/C25H26FN3O3/c26-19-9-11-20(12-10-19)27-25(32)28-13-21-24(22(15-30)29(21)23(31)14-28)18-7-5-17(6-8-18)16-3-1-2-4-16/h3,5-12,21-22,24,30H,1-2,4,13-15H2,(H,27,32)/t21-,22+,24+/m1/s1	DSZQZOFAUISKMN-GPXNEJASSA-N				lincs	LSM-39621;	;formula	C25H26FN3O3
chebi:129915				[(1S)-2-[(3-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-cyclopropylmethanone		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)C(=O)C5CC5)CC6=CC(=CC=C6)Cl)CO	508.053	InChI=1S/C29H34ClN3O3/c1-31-24-15-22(36-2)8-9-23(24)26-27(31)25(17-34)33(16-19-4-3-5-21(30)14-19)18-29(26)10-12-32(13-11-29)28(35)20-6-7-20/h3-5,8-9,14-15,20,25,34H,6-7,10-13,16-18H2,1-2H3/t25-/m1/s1	GZCDTJGSINVADI-RUZDIDTESA-N	C29H34ClN3O3				lincs	LSM-41466;	;formula	C29H34ClN3O3
chebi:9588				ticlopidine		C14H14ClNS	ticlopidinum	InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2	Clc1ccccc1CN1CCc2sccc2C1	5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine	263.78600	ticlopidina	PHWBOXQYWZNQIN-UHFFFAOYSA-N	ticlopidine				wikipedia	Ticlopidine;	;lincs	LSM-1986;	;kegg	D08594	C07140;	;formula	C14H14ClNS;	;drugbank	DB00208;	;cas	55142-85-3;	;patent	US4051141	DE2404308	US4127580;	;reaxys	1216802;	;pmid	19180126
chebi:103171				LSM-14516		560.728	INXMEFHWZGRULI-SBZVUBOMSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4CCCCC4)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C33H44N4O4/c1-22-18-37(23(2)20-38)32(39)31-30(27-16-10-11-17-28(27)36(31)4)26-15-9-8-12-24(26)21-41-29(22)19-35(3)33(40)34-25-13-6-5-7-14-25/h8-12,15-17,22-23,25,29,38H,5-7,13-14,18-21H2,1-4H3,(H,34,40)/t22-,23-,29+/m0/s1	C33H44N4O4		chebi:46867		lincs	LSM-14516;	;formula	C33H44N4O4
chebi:132750				2-methylbutan-2-ol		C(CC)(O)(C)C	dimethylethylcarbinol	amylene hydrate	2-methyl-2-butanol	1,1-dimethyl-1-propanol	t-pentyl alcohol	2M2B	ethyl dimethyl carbinol	88.148	t-amyl alcohol	MSXVEPNJUHWQHW-UHFFFAOYSA-N	3-methylbutan-3-ol	tert-pentanol	tert-isoamyl alcohol	tert-pentyl alcohol	C5H12O	dimethyl ethyl carbinol	InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3	ethyldimethylcarbinol	tert-amyl alcohol	2-methylbutan-2-ol		chebi:2571	chebi:26878		wikipedia	Tert-Amyl_alcohol;	;agr	IND44134909;	;kegg	D02931;	;hmdb	HMDB33772;	;formula	C5H12O;	;cas	75-85-4;	;patent	US2858331	EP0325144;	;pmid	25112153	10367338	22194447	18615524	8736060	22752178;	;metacyc	CPD-19059;	;reaxys	1361351
chebi:112574				3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		C25H36N6O6	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@H](C)CO	NYFKVVDOCVTYTM-IXFSTUDKSA-N	InChI=1S/C25H36N6O6/c1-17-13-30(18(2)15-32)24(33)5-4-8-31-20(12-26-28-31)16-37-23(17)14-29(3)25(34)27-19-6-7-21-22(11-19)36-10-9-35-21/h6-7,11-12,17-18,23,32H,4-5,8-10,13-16H2,1-3H3,(H,27,34)/t17-,18+,23-/m0/s1	516.591		chebi:24995		lincs	LSM-23984;	;formula	C25H36N6O6
chebi:114671				N-[2-(1-tert-butyl-3,4,6-trimethyl-5-pyrazolo[3,4-b]pyridinyl)ethyl]carbamic acid ethyl ester		InChI=1S/C18H28N4O2/c1-8-24-17(23)19-10-9-14-11(2)15-13(4)21-22(18(5,6)7)16(15)20-12(14)3/h8-10H2,1-7H3,(H,19,23)	POSNDLRTSIMCBO-UHFFFAOYSA-N	332.441	C18H28N4O2	CCOC(=O)NCCC1=C(N=C2C(=C1C)C(=NN2C(C)(C)C)C)C				lincs	LSM-26133;	;formula	C18H28N4O2
chebi:17954		chebi:10233	chebi:12307	chebi:22375		1-alpha-D-galactosyl-sn-glycerol 3-phosphate		VFHNNRXYOUPLDR-XIBIAKPJSA-N	1-(alpha-D-galactopyranosyl)-sn-glycerol 3-(dihydrogen phosphate)	OC[C@H]1O[C@H](OC[C@@H](O)COP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O	(2R)-3-(alpha-D-galactopyranosyloxy)-2-hydroxypropyl dihydrogen phosphate	1-O-alpha-D-Galactosyl-sn-glycerol 3-phosphate	alpha-D-Galactosyl-(1,1')-sn-glycerol 3-phosphate	C9H19O11P	334.21430	InChI=1S/C9H19O11P/c10-1-5-6(12)7(13)8(14)9(20-5)18-2-4(11)3-19-21(15,16)17/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6+,7+,8-,9+/m1/s1				kegg	C04703;	;formula	C9H19O11P
chebi:58807				ascopyrone P(1-)		InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2/p-1/t4-/m0/s1	OC[C@@H]1CC(=O)C([O-])=CO1	(2S)-2-(hydroxymethyl)-4-oxo-3,4-dihydro-2H-pyran-5-olate	143.11740	ZXCYXCIWKAILMP-BYPYZUCNSA-M	C6H7O4				formula	C6H7O4
chebi:51013		chebi:21146	chebi:12555	chebi:12556	chebi:7115	chebi:71582		beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		Tay-Sachs ganglioside	C50H86N3O26R	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	ganglioside GM2	monosialoganglioside GM2	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO	N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-1,4-beta-D-glucosyl-N-acylsphingosine	GM2	1145.22230	beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide	(Gal)1 (GalNAc)1 (Glc)1 (Neu5Ac)1 (Cer)1		chebi:36541	chebi:79217		patent	WO0123431;	;kegg	G00109	C04884;	;pmid	19130519	7243492	2564593	8250149	15546874	26050638	333030	6225718	1371229	2933632	2457654	6214725	6210531	18207611	25867522;	;formula	C50H86N3O26R
chebi:40441				(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)piperidin-3-yl hexopyranoside		[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])N([H])[C@]2([H])C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H]	(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)piperidin-3-yl hexopyranoside	6-HYDROXYMETHYL-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-PIPERIDINE-2,3,4-TRIOL	341.31176	C12H23NO10	ABKILQNIPWRUHO-ADMIGLFESA-N	InChI=1S/C12H23NO10/c14-1-3-10(7(18)8(19)11(21)13-3)23-12-9(20)6(17)5(16)4(2-15)22-12/h3-21H,1-2H2/t3-,4+,5-,6-,7-,8-,9-,10-,11+,12-/m1/s1				pdbechem	ABL;	;formula	C12H23NO10
chebi:103288				LSM-14632		CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3S(=O)(=O)C4=CN(C=N4)C)CN2C1=O)CO)C(=O)NC5CCC5	C23H29N5O5S	487.574	FBXKHEMXYYDERF-LMQGHGSNSA-N	InChI=1S/C23H29N5O5S/c1-3-5-14-8-9-17-21-20(22(30)25-15-6-4-7-15)16(12-29)18(10-27(17)23(14)31)28(21)34(32,33)19-11-26(2)13-24-19/h3,5,8-9,11,13,15-16,18,20-21,29H,4,6-7,10,12H2,1-2H3,(H,25,30)/t16-,18-,20+,21+/m1/s1		chebi:46770		lincs	LSM-14632;	;formula	C23H29N5O5S
chebi:62629				nitarsone		nitarsone	nitarsonum	O[As](O)(=O)c1ccc(cc1)[N+]([O-])=O	4-nitrophenylarsonic acid	InChI=1S/C6H6AsNO5/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4H,(H2,9,10,11)	p-nitrobenzenearsonic acid	C6H6AsNO5	nitarson	(4-nitrophenyl)arsonic acid	Histostat	247.03710	p-nitrophenylarsonic acid	(p-nitrophenyl)arsonic acid	FUUFQLXAIUOWML-UHFFFAOYSA-N	4-O2C6H4AsO3H2	4-nitrobenzenearsonic acid				kegg	D05175;	;formula	C6H6AsNO5;	;cas	98-72-6;	;patent	US2653160;	;pmid	16550417	4674928	21388897;	;reaxys	2939908
chebi:53675				ceftazidime sodium		C22H21N6O7S2.Na	sodium 7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxylatopropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate	JEEWDSDYUSEQML-ROMZVAKDSA-M	C22H21N6NaO7S2	[Na+].[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C([O-])=O)\\c1csc(N)n1)C([O-])=O	InChI=1S/C22H22N6O7S2.Na/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);/q;+1/p-1/b26-13-;/t14-,18-;/m1./s1	ceftazidime monosodium salt	sodium (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxylatopropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	568.55800				cas	73547-61-2;	;gmelin	1804880;	;formula	C22H21N6O7S2.Na	C22H21N6NaO7S2;	;beilstein	6629703;	;drugbank	DB00438;	;pmid	3529949	8931816	15487883;	;reaxys	6629703
chebi:88244				(9Z,12Z,15Z)-octadeca-9,12,15-trien-6-ynoyl-containing glycerolipid		C18H25OR	C(CCCCC(=O)*)#CC/C=C\\C/C=C\\C/C=C\\CC	a (9Z,12Z,15Z)-octadeca-9,12,15-trien-6-ynoyl-containing glycerolipid	257.391		chebi:33308		formula	C18H25OR
chebi:33154				trinaphthylene		378.46392	trinaphthylene	C30H18	PGXOVVAJURGPLL-UHFFFAOYSA-N	c1ccc2cc3c(cc2c1)c1cc2ccccc2cc1c1cc2ccccc2cc31	InChI=1S/C30H18/c1-2-8-20-14-26-25(13-19(20)7-1)27-15-21-9-3-4-11-23(21)17-29(27)30-18-24-12-6-5-10-22(24)16-28(26)30/h1-18H				beilstein	2059933;	;cas	196-62-3;	;formula	C30H18
chebi:8991				SN38 glucuronide carboxylate form		CCc1c2Cn3c(cc(c(CO)c3=O)[C@@](O)(CC)C([O-])=O)-c2nc2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc12	InChI=1S/C28H30N2O12/c1-3-12-13-7-11(41-26-22(34)20(32)21(33)23(42-26)25(36)37)5-6-17(13)29-19-14(12)9-30-18(19)8-16(15(10-31)24(30)35)28(40,4-2)27(38)39/h5-8,20-23,26,31-34,40H,3-4,9-10H2,1-2H3,(H,36,37)(H,38,39)/p-1/t20-,21-,22+,23-,26+,28-/m0/s1	585.537	QTDOSXMJZIEEDG-CAYKMONMSA-M	SN38 glucuronide carboxylate form	C28H29N2O12		chebi:24302		kegg	C11375;	;formula	C28H29N2O12
chebi:28716		chebi:44696	chebi:25836	chebi:7897		palmitoleic acid		palmitolinoleic acid	(Z)-hexadec-9-enoic acid	C(CCCCCCC/C=C\\CCCCCC)(=O)O	(9Z)-Hexadecenoic acid	C16H30O2	zoomaric acid	InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-	cis-Delta(9)-hexadecenoic acid	PALMITOLEIC ACID	SECPZKHBENQXJG-FPLPWBNLSA-N	9-cis-hexadecenoic acid	254.409	(Z)-9-hexadecenoic acid	(9Z)-hexadec-9-enoic acid	cis-9-Hexadecenoic acid	16:1Delta9	Palmitoleic acid		chebi:72004		beilstein	1725389;	;pdbechem	PAM;	;kegg	C08362;	;formula	C16H30O2;	;lipid_maps_instance	LMFA01030056;	;cas	373-49-9;	;drugbank	DB04257;	;pmid	19761868	24362891;	;knapsack	C00001234	C00029354;	;reaxys	1725389
chebi:51179				dextropropoxyphene napsylate		(1S,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate naphtalene-2-sulfonic acid	C22H29NO2.C10H8O3S.H2O	565.72120	InChI=1S/C22H29NO2.C10H8O3S.H2O/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h6-15,18H,5,16-17H2,1-4H3;1-7H,(H,11,12,13);1H2/t18-,22+;;/m1../s1	GBKONKCASNNUQD-VGHSCWAPSA-N	Propoxyphene napsylate, d-, monohydrate	[H+].O.[O-]S(=O)(=O)c1ccc2ccccc2c1.CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1	d-4-Dimethylamino-3-methyl-1,2-diphenyl-2-propionoxybutanenaphthalene-2-sulphonate hydrate	Propoxyphene 2-naphthalenesulfonate, d-, monohydrate	d-Propoxyphene napsylate hydrate	C32H39NO6S				cas	26570-10-5;	;kegg	D05632;	;formula	C22H29NO2.C10H8O3S.H2O	C32H39NO6S
chebi:94274				2-(4-chlorophenyl)-6-(phenacylthio)-2,3-dihydrothiopyran-4-one		HRCGRIXGOJSKBC-UHFFFAOYSA-N	InChI=1S/C19H15ClO2S2/c20-15-8-6-14(7-9-15)18-10-16(21)11-19(24-18)23-12-17(22)13-4-2-1-3-5-13/h1-9,11,18H,10,12H2	374.907	C19H15ClO2S2	C1C(SC(=CC1=O)SCC(=O)C2=CC=CC=C2)C3=CC=C(C=C3)Cl		chebi:76224		lincs	LSM-4901;	;formula	C19H15ClO2S2
chebi:45928				5-(4-methoxybiphenyl-3-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide		[H]N1C(=O)C([H])([H])N(c2c([H])c(c([H])c([H])c2OC([H])([H])[H])-c2c([H])c([H])c([H])c([H])c2[H])S1(=O)=O	318.34874	InChI=1S/C15H14N2O4S/c1-21-14-8-7-12(11-5-3-2-4-6-11)9-13(14)17-10-15(18)16-22(17,19)20/h2-9H,10H2,1H3,(H,16,18)	C15H14N2O4S	5-(4-methoxybiphenyl-3-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide	IGXKSKWHHHYBFM-UHFFFAOYSA-N				pdbechem	T1D;	;formula	C15H14N2O4S
chebi:130299				LSM-41848		InChI=1S/C23H25FN2O2/c1-2-3-16-4-8-18(9-5-16)23-20-13-25(12-17-6-10-19(24)11-7-17)14-22(28)26(20)21(23)15-27/h2-11,20-21,23,27H,12-15H2,1H3/t20-,21-,23-/m0/s1	C23H25FN2O2	HFXWOQOWUWFQKI-FUDKSRODSA-N	CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)CC4=CC=C(C=C4)F	380.456				lincs	LSM-41848;	;formula	C23H25FN2O2
chebi:35908				glutaramate		4-carbamoylbutyrate	130.12196	5-amino-5-oxopentanoate	4-carbamoylbutanoate	GTFMAONWNTUZEW-UHFFFAOYSA-M	NC(=O)CCCC([O-])=O	C5H8NO3	InChI=1S/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)/p-1		chebi:35757		formula	C5H8NO3
chebi:31229				Aprindine hydrochloride		C22H30N2.HCl	Aprindine hydrochloride				cas	33237-74-0;	;kegg	D01326;	;formula	C22H30N2.HCl
chebi:94867				1-[(2R,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		LHUPWNMUDNKYCT-DGIFUFQNSA-N	634.720	InChI=1S/C33H35FN4O6S/c1-21-18-38(22(2)20-39)32(40)27-11-7-13-29(36-33(41)35-28-12-6-9-23-8-4-5-10-26(23)28)31(27)44-30(21)19-37(3)45(42,43)25-16-14-24(34)15-17-25/h4-17,21-22,30,39H,18-20H2,1-3H3,(H2,35,36,41)/t21-,22+,30+/m1/s1	C33H35FN4O6S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)F)[C@@H](C)CO				lincs	LSM-6086;	;formula	C33H35FN4O6S
chebi:114570				4-[3-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-2,5-dioxo-1-pyrrolidinyl]benzoic acid methyl ester		COC(=O)C1=CC=C(C=C1)N2C(=O)CC(C2=O)N3CCN(CC3)C(=O)C4=CC=CO4	InChI=1S/C21H21N3O6/c1-29-21(28)14-4-6-15(7-5-14)24-18(25)13-16(19(24)26)22-8-10-23(11-9-22)20(27)17-3-2-12-30-17/h2-7,12,16H,8-11,13H2,1H3	PSNFIVWDVFPSSZ-UHFFFAOYSA-N	C21H21N3O6	411.409		chebi:48470		lincs	LSM-26031;	;formula	C21H21N3O6
chebi:70397				hyperaspidinol B		560.59110	InChI=1S/C32H32O9/c1-5-16(2)28(33)27-29(34)17(3)30(35-4)21-11-20-13-24(18-6-8-22-25(10-18)38-14-36-22)40-32(20,41-31(21)27)19-7-9-23-26(12-19)39-15-37-23/h6-10,12,16,20,24,34H,5,11,13-15H2,1-4H3/t16?,20-,24-,32?/m0/s1	C32H32O9	QQKWQUVKXGHNEF-PJSQIOKLSA-N	[H][C@]12C[C@H](OC1(Oc1c(C2)c(OC)c(C)c(O)c1C(=O)C(C)CC)c1ccc2OCOc2c1)c1ccc2OCOc2c1		chebi:25698		pmid	21043475;	;formula	C32H32O9
chebi:106757				N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		JFWSYQFTTWMPPF-KTIHBUSBSA-N	InChI=1S/C27H42F3N3O5/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)38-20(3)8-6-7-13-37-24(18)16-32(4)5/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19-,20+,24-/m0/s1	C27H42F3N3O5	545.636	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-18112;	;formula	C27H42F3N3O5
chebi:58561				precorrin-3A(7-)		InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1	871.81870	AILJETHLKULYHE-IHDLTXBCSA-G	C43H43N4O16	C\\C1=C2\\[NH2+]\\C(=C/C3=N/C(=C\\c4[nH]c(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O	precorrin-3A		chebi:59140		formula	C43H43N4O16
chebi:114468				4-(3-methylphenyl)-2-(3-nitrophenyl)-3-pyrazolamine		WVDQHXSZISXARL-UHFFFAOYSA-N	294.309	InChI=1S/C16H14N4O2/c1-11-4-2-5-12(8-11)15-10-18-19(16(15)17)13-6-3-7-14(9-13)20(21)22/h2-10H,17H2,1H3	CC1=CC=CC(=C1)C2=C(N(N=C2)C3=CC(=CC=C3)[N+](=O)[O-])N	C16H14N4O2				lincs	LSM-25929;	;formula	C16H14N4O2
chebi:114514				N-[(3-chlorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-(8-quinolinyl)amino]acetamide		MCZIUYZVJFBHFL-UHFFFAOYSA-N	C25H21ClN4O3S	492.979	CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NN=CC2=CC(=CC=C2)Cl)C3=CC=CC4=C3N=CC=C4	InChI=1S/C25H21ClN4O3S/c1-18-10-12-22(13-11-18)34(32,33)30(23-9-3-6-20-7-4-14-27-25(20)23)17-24(31)29-28-16-19-5-2-8-21(26)15-19/h2-16H,17H2,1H3,(H,29,31)		chebi:35358		lincs	LSM-25975;	;formula	C25H21ClN4O3S
chebi:16193		chebi:11828	chebi:20063		3-hydroxybenzoate		InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)/p-1	IJFXRHURBJZNAO-UHFFFAOYSA-M	C7H5O3	3-hydroxybenzoate	137.11280	Oc1cccc(c1)C([O-])=O		chebi:25388		um-bbd_compid	c0187;	;kegg	C00587;	;formula	C7H5O3;	;gmelin	327380;	;beilstein	3904772;	;metacyc	3-HYDROXYBENZOATE;	;reaxys	3904772
chebi:114701				N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-methylphenyl)propanamide		KQCNUKKSZLAMDC-UHFFFAOYSA-N	InChI=1S/C21H22N2O3/c1-4-20(24)23(19-8-6-5-7-14(19)2)13-16-11-15-12-17(26-3)9-10-18(15)22-21(16)25/h5-12H,4,13H2,1-3H3,(H,22,25)	CCC(=O)N(CC1=CC2=C(C=CC(=C2)OC)NC1=O)C3=CC=CC=C3C	C21H22N2O3	350.412				lincs	LSM-26163;	;formula	C21H22N2O3
chebi:104969				1-(4-morpholinyl)-2-[[3-(2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio]ethanone		InChI=1S/C16H16N6O2S/c23-15(21-7-9-24-10-8-21)11-25-14-5-4-13-18-19-16(22(13)20-14)12-3-1-2-6-17-12/h1-6H,7-11H2	CTYRKPLSSZOQQY-UHFFFAOYSA-N	356.404	C1COCCN1C(=O)CSC2=NN3C(=NN=C3C4=CC=CC=N4)C=C2	C16H16N6O2S				lincs	LSM-16332;	;formula	C16H16N6O2S
chebi:66467				Z-senegasaponin b		1427.52960	C69H102O31	3-O-beta-D-glucopyranosylpresenegenin-28-O-[beta-D-galactopyranosyl(1->4)-beta-D-xylopyranosyl(1->4)-alpha-L-rhamnopyranosyl(1->2)][4-O-(Z)-4''-methoxycinnamoyl]-beta-D-fucopyranoside	beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-1-O-[(2beta,3beta)-3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl]-4-O-[(2Z)-3-(4-methoxyphenyl)prop-2-enoyl]-beta-D-galactopyranose	FVWWKTQCICTOAX-WBESMZEQSA-N	[H][C@]1(OC[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@@H](OC(=O)\\C=C/c3ccc(OC)cc3)[C@@H](C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O)[C@@H]1O	InChI=1S/C69H102O31/c1-29-53(97-57-48(81)44(77)38(27-90-57)95-59-49(82)45(78)42(75)36(25-70)93-59)47(80)51(84)58(91-29)98-55-52(85)54(96-41(74)16-11-31-9-12-32(89-8)13-10-31)30(2)92-61(55)100-63(88)68-20-19-64(3,4)23-34(68)33-14-15-39-65(5)24-35(73)56(99-60-50(83)46(79)43(76)37(26-71)94-60)67(7,62(86)87)40(65)17-18-66(39,6)69(33,28-72)22-21-68/h9-14,16,29-30,34-40,42-61,70-73,75-85H,15,17-28H2,1-8H3,(H,86,87)/b16-11-/t29-,30+,34-,35-,36+,37+,38+,39+,40+,42-,43+,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55+,56-,57-,58-,59-,60-,61-,65+,66+,67-,68-,69-/m0/s1		chebi:74448		reaxys	7333673;	;formula	C69H102O31;	;pmid	8582013
chebi:77321		chebi:43970		1,8-dihydroxy-4-nitroxanthen-9-one		273.19780	Oc1cccc2oc3c(ccc(O)c3c(=O)c12)[N+]([O-])=O	1,8-dihydroxy-4-nitro-9H-xanthen-9-one	C13H7NO6	InChI=1S/C13H7NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,15-16H	MNX	ZOHCDJRFYXKEQW-UHFFFAOYSA-N		chebi:51149		drugbank	DB02170;	;pdbechem	MNX;	;pmid	15461466;	;formula	273.19780	C13H7NO6;	;reaxys	24145840
chebi:131396				(2E,24R)-24-[(alpha-L-ascarosyl)oxy]-N-(2-hydroxyethyl)-2-methylpentacos-2-enamide		O([C@H]1[C@@H](C[C@H]([C@@H](O1)C)O)O)[C@@H](CCCCCCCCCCCCCCCCCCCC/C=C(/C(=O)NCCO)\\C)C	C34H65NO6	XONAGBHTCVDMMT-HGZOCMNVSA-N	(24R)-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2-methyl-2E-pentacosenoic acid ethanolamide	583.884	(2E,24R)-24-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-N-(2-hydroxyethyl)-2-methylpentacos-2-enamide	InChI=1S/C34H65NO6/c1-28(33(39)35-25-26-36)23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-29(2)40-34-32(38)27-31(37)30(3)41-34/h23,29-32,34,36-38H,4-22,24-27H2,1-3H3,(H,35,39)/b28-23+/t29-,30+,31-,32-,34-/m1/s1		chebi:51751	chebi:52640		pmid	23163760;	;formula	C34H65NO6;	;reaxys	23412669
chebi:118007				N-[(2R,3R,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(1-piperidinyl)propanamide		C1CCN(CC1)CCC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	486.433	LTXSPIFYGNBEMC-UIFIKXQLSA-N	InChI=1S/C23H33Cl2N3O4/c24-18-6-4-16(12-19(18)25)14-26-23(31)13-17-5-7-20(21(15-29)32-17)27-22(30)8-11-28-9-2-1-3-10-28/h4,6,12,17,20-21,29H,1-3,5,7-11,13-15H2,(H,26,31)(H,27,30)/t17-,20-,21+/m1/s1	C23H33Cl2N3O4				lincs	LSM-29456;	;formula	C23H33Cl2N3O4
chebi:39574				(2S)-2-[(\{4-[(1S)-2-(2-amino-4-hydroxyquinazolin-6-yl)-1-(\{[2-(\{5-O-phosphonoribofuranosyl\}amino)-2-oxoethyl]amino\}methyl)-1-hydroxyethyl]phenyl\}carbonyl)amino]pentanedioic acid		(2S)-2-[({4-[(1S)-2-(2-amino-4-hydroxyquinazolin-6-yl)-1-({[2-({(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}amino)-2-oxoethyl]amino}methyl)-1-hydroxyethyl]phenyl}carbonyl)amino]pentanedioic acid (non-preferred name)	752.61998	QZUCAWXKEZPFBV-PRICPSHJSA-N	[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)c1c([H])c([H])c(c([H])c1[H])[C@](O[H])(C([H])([H])N([H])C([H])([H])C(=O)N([H])[C@]1([H])O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])c1c([H])c([H])c2nc(nc(O[H])c2c1[H])N([H])[H])C(=O)O[H]	C30H37N6O15P	InChI=1S/C30H37N6O15P/c31-29-34-18-6-1-14(9-17(18)26(43)36-29)10-30(46,16-4-2-15(3-5-16)25(42)33-19(28(44)45)7-8-22(38)39)13-32-11-21(37)35-27-24(41)23(40)20(51-27)12-50-52(47,48)49/h1-6,9,19-20,23-24,27,32,40-41,46H,7-8,10-13H2,(H,33,42)(H,35,37)(H,38,39)(H,44,45)(H2,47,48,49)(H3,31,34,36,43)/t19-,20+,23+,24+,27+,30+/m0/s1	N-[5'-O-PHOSPHONO-RIBOFURANOSYL]-2-[2-HYDROXY-2-[4-[GLUTAMIC ACID]-N-CARBONYLPHENYL]-3-[2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL]-PROPANYLAMINO]-ACETAMIDE		chebi:48927		pdbechem	138;	;formula	C30H37N6O15P
chebi:104038				2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide		InChI=1S/C21H24ClN3O3S/c1-24(2)12-5-13-25(19(26)14-28-16-10-8-15(22)9-11-16)21-23-20-17(27-3)6-4-7-18(20)29-21/h4,6-11H,5,12-14H2,1-3H3	CN(C)CCCN(C1=NC2=C(C=CC=C2S1)OC)C(=O)COC3=CC=C(C=C3)Cl	KORYSINRSCHIAA-UHFFFAOYSA-N	C21H24ClN3O3S	433.953				lincs	LSM-15396;	;formula	C21H24ClN3O3S
chebi:110451				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		441.478	C23H27N3O6	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=NC=C4	DBZIBAKRSCOVBR-IRLNJFMJSA-N	InChI=1S/C23H27N3O6/c1-30-13-22(29)26-15-2-3-19-17(8-15)18-9-16(31-20(12-27)23(18)32-19)10-21(28)25-11-14-4-6-24-7-5-14/h2-8,16,18,20,23,27H,9-13H2,1H3,(H,25,28)(H,26,29)/t16-,18+,20-,23-/m0/s1				lincs	LSM-21898;	;formula	C23H27N3O6
chebi:69891				(3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-((E)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one		C[C@H]1CC[C@@H](O)C2=CC(=O)[C@@H](C[C@]12C)C(\\C)=C\\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C21H32O8	412.47400	InChI=1S/C21H32O8/c1-10(9-28-20-19(27)18(26)17(25)16(8-22)29-20)12-7-21(3)11(2)4-5-14(23)13(21)6-15(12)24/h6,9,11-12,14,16-20,22-23,25-27H,4-5,7-8H2,1-3H3/b10-9+/t11-,12-,14+,16+,17+,18-,19+,20+,21+/m0/s1	ZUXDAUFWFOCRLZ-LBZWAWMTSA-N				pmid	21661732;	;formula	C21H32O8
chebi:27050				trans-2,6-dimethyl-5-methylenehept-2-enoic acid		InChI=1S/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)/b9-6+	(2E)-2,6-dimethyl-5-methylenehept-2-enoic acid	trans-2-Methyl-5-isopropylhexa-2,5-dienoic acid	168.23280	CC(C)C(=C)C\\C=C(/C)C(O)=O	C10H16O2	HZNKOKJSWBRPRJ-RMKNXTFCSA-N		chebi:36153		cas	65860-54-0;	;kegg	C11943;	;formula	C10H16O2
chebi:4223				D-Phe-Pro-Arg-CH2Cl		N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)CCl	D-Phe-Pro-Arg-CH2Cl	KWPACVJPAFGBEQ-BRWVUGGUSA-N	InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/t15-,16-,17-/m1/s1	C21H31ClN6O3	450.963		chebi:16670		kegg	C02828;	;formula	C21H31ClN6O3
chebi:130464				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide		InChI=1S/C35H48N4O4/c1-24-19-39(25(2)23-40)35(42)18-27-16-29(36-34(41)17-28-21-38(4)31-13-9-8-12-30(28)31)14-15-32(27)43-33(24)22-37(3)20-26-10-6-5-7-11-26/h8-9,12-16,21,24-26,33,40H,5-7,10-11,17-20,22-23H2,1-4H3,(H,36,41)/t24-,25-,33-/m1/s1	588.781	C35H48N4O4	FGYBIZORLGBRKO-WTBTXGFSSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)CC5CCCCC5)[C@H](C)CO				lincs	LSM-42013;	;formula	C35H48N4O4
chebi:98890				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		556.605	InChI=1S/C28H29FN2O7S/c1-36-19-6-4-7-21(12-19)39(34,35)31-18-9-10-25-22(11-18)23-13-20(37-26(16-32)28(23)38-25)14-27(33)30-15-17-5-2-3-8-24(17)29/h2-12,20,23,26,28,31-32H,13-16H2,1H3,(H,30,33)/t20-,23+,26-,28-/m0/s1	C28H29FN2O7S	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=C5F	UQAGOAYYXRCKNS-BXFJNEMGSA-N		chebi:35358		lincs	LSM-10269;	;formula	C28H29FN2O7S
chebi:22842				1-(dibutylstannyl)butan-2-ol		1-(dibutylstannyl)butan-2-ol	beta-Hydroxybutyldibutyltin	IPGXTLBBSOMERK-UHFFFAOYSA-N	[H][Sn](CCCC)(CCCC)CC(O)CC	InChI=1S/C4H9O.2C4H9.Sn.H/c1-3-4(2)5;2*1-3-4-2;;/h4-5H,2-3H2,1H3;2*1,3-4H2,2H3;;	C12H28OSn	307.06012				um-bbd_compid	c0580;	;formula	C12H28OSn
chebi:88159				3-hydroxy-O,5-dimethyl-L-tyrosine		3-hydroxy-5-methyl-O-methyltyrosine	3-hydroxy-O,5-dimethyltyrosine	3-hydroxy-O,5-dimethyl-L-tyrosine	C1=C(C(=C(C=C1C[C@@H](C(O)=O)N)O)OC)C	WCPBEUSWIVLNSK-QMMMGPOBSA-N	C11H15NO4	3-hydroxy-4-methoxy-5-methylphenylalanine	3-hydroxy-4-methoxy-5-methyl-L-phenylalanine	225.242	InChI=1S/C11H15NO4/c1-6-3-7(4-8(12)11(14)15)5-9(13)10(6)16-2/h3,5,8,13H,4,12H2,1-2H3,(H,14,15)/t8-/m0/s1		chebi:83822		pmid	22187429;	;reaxys	9706701;	;formula	C11H15NO4;	;metacyc	CPD-18029
chebi:115256				(5S,6R,9S)-14-[[cyclobutyl(oxo)methyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		C26H40N4O5	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	InChI=1S/C26H40N4O5/c1-16(2)27-26(33)30-13-17(3)23(34-6)14-29(5)25(32)21-11-10-20(12-22(21)35-15-18(30)4)28-24(31)19-8-7-9-19/h10-12,16-19,23H,7-9,13-15H2,1-6H3,(H,27,33)(H,28,31)/t17-,18+,23-/m1/s1	SZRRAHWFAJRXLY-IEGUWTFLSA-N	488.621		chebi:24995		lincs	LSM-26713;	;formula	C26H40N4O5
chebi:118780				1-(2-fluorophenyl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propyl-1-triazolyl)ethyl]-3-oxanyl]urea		C20H28FN5O3	405.467	JUDGCNLDIJTAJU-KFKAGJAMSA-N	InChI=1S/C20H28FN5O3/c1-2-5-14-12-26(25-24-14)11-10-15-8-9-18(19(13-27)29-15)23-20(28)22-17-7-4-3-6-16(17)21/h3-4,6-7,12,15,18-19,27H,2,5,8-11,13H2,1H3,(H2,22,23,28)/t15-,18+,19+/m0/s1	CCCC1=CN(N=N1)CC[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3F				lincs	LSM-30229;	;formula	C20H28FN5O3
chebi:110853				N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		C31H45N3O7S	VOOFHSDUWYITSP-CDLOMYRSSA-N	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-42(5,38)39)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)30(36)17-25-12-7-6-8-13-25/h6-8,12-15,18,22-24,29,32,35H,9-11,16-17,19-21H2,1-5H3/t22-,23+,24-,29-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	603.772		chebi:24995		lincs	LSM-22297;	;formula	C31H45N3O7S
chebi:52463				fusicocca-2,10(14)-diene		[H][C@@]12CCC(C)=C1C[C@@]1(C)CCC(C(C)C)=C1CC[C@@H]2C	272.46810	fusicocca-2,10(14)-diene	C20H32	InChI=1S/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h13-14,17H,6-12H2,1-5H3/t14-,17-,20+/m0/s1	PZSFDLBSQBBRAM-GZRFBZBPSA-N				kegg	C18229;	;formula	C20H32
chebi:17217		chebi:1027	chebi:19485	chebi:19484		2-butenoic acid		2-butenic acid	InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)	[H]C(C)=CC(O)=O	C4H6O2	but-2-enoic acid	Crotonsaeure	alpha-crotonic acid	alpha-butenoic acid	3-methylacrylic acid	2-Butenoate	Crotonic acid	2-Butenoic acid	acide crotonique	CTA	beta-methacrylic acid	beta-methylacrylic acid	86.08924	LDHQCZJRKDOVOX-UHFFFAOYSA-N		chebi:79020	chebi:22959		beilstein	1098434;	;kegg	C01771;	;formula	C4H6O2;	;gmelin	324286;	;cas	3724-65-0;	;reaxys	1098434
chebi:81386				Nordephrine		GEFQWZLICWMTKF-UHFFFAOYSA-N	InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3	C9H13NO3	alpha-Methylnoradrenaline	alpha-Methylnorepinephrine	183.20440	CC(N)C(O)c1ccc(O)c(O)c1		chebi:33567		cas	6539-57-7;	;kegg	C17925;	;formula	C9H13NO3
chebi:80539				(10S)-Juvenile hormone III diol phosphate		JDMJTZPURCXYDX-RATZTOCSSA-N	InChI=1S/C16H29O7P/c1-12(7-6-8-13(2)11-15(17)22-5)9-10-14(16(3,4)18)23-24(19,20)21/h7,11,14,18H,6,8-10H2,1-5H3,(H2,19,20,21)/b12-7+,13-11+/t14-/m0/s1	C16H29O7P	COC(=O)\\C=C(/C)CC\\C=C(/C)CC[C@H](OP(O)(O)=O)C(C)(C)O	364.37100		chebi:26878	chebi:7794	chebi:51702	chebi:25248		kegg	C16507;	;formula	C16H29O7P
chebi:77812				9-oxononanoate		9-ketononanoate	9-oxononanoate	[O-]C(=O)CCCCCCCC=O	InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)/p-1	171.21410	WLGDDELKYAWBBL-UHFFFAOYSA-M	C9H15O3		chebi:59558	chebi:76309	chebi:71944		metacyc	CPD-8686;	;pmid	2892534	23704812	23934656	2040620;	;formula	C9H15O3;	;reaxys	23888971
chebi:58566				D-arabinitol 1-phosphate(2-)		VJDOAZKNBQCAGE-UOWFLXDJSA-L	OC[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O	1-O-phosphonato-D-arabinitol	D-arabinitol 1-phosphate	InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5-/m1/s1	230.10980	C5H11O8P				beilstein	10092856;	;formula	C5H11O8P
chebi:121487				2-[[5-methyl-2-(3-methylphenyl)-4-oxazolyl]methylsulfinyl]-N-(2-oxolanylmethyl)acetamide		InChI=1S/C19H24N2O4S/c1-13-5-3-6-15(9-13)19-21-17(14(2)25-19)11-26(23)12-18(22)20-10-16-7-4-8-24-16/h3,5-6,9,16H,4,7-8,10-12H2,1-2H3,(H,20,22)	376.472	CC1=CC=CC(=C1)C2=NC(=C(O2)C)CS(=O)CC(=O)NCC3CCCO3	C19H24N2O4S	HYHJNUHKIVRWHY-UHFFFAOYSA-N				lincs	LSM-32930;	;formula	C19H24N2O4S
chebi:30295				antimonate(3-)		tetraoxidoantimonate(3-)	SbO4(3-)	RBGMCBHGBSZGGM-UHFFFAOYSA-N	O4Sb	[O-][Sb]([O-])([O-])=O	InChI=1S/4O.Sb/q;3*-1;	[SbO4](3-)	antimonate	185.75760				gmelin	25932;	;formula	O4Sb
chebi:100137				(2S,3S,3aR,9bR)-7-(1-cyclopentenyl)-1-[(2-fluorophenyl)-oxomethyl]-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		QRPMBXIBVHHSCR-LBVMUVSTSA-N	465.518	C26H28FN3O4	InChI=1S/C26H28FN3O4/c1-28(2)26(34)23-19(14-31)18-13-29-21(12-11-16(24(29)32)15-7-3-4-8-15)22(18)30(23)25(33)17-9-5-6-10-20(17)27/h5-7,9-12,18-19,22-23,31H,3-4,8,13-14H2,1-2H3/t18-,19-,22+,23-/m0/s1	CN(C)C(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CCCC4)[C@@H]2N1C(=O)C5=CC=CC=C5F)CO		chebi:22475		lincs	LSM-11516;	;formula	C26H28FN3O4
chebi:124888				1-(1,3-benzodioxol-5-yl)-3-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		InChI=1S/C31H42N4O6/c1-20-15-35(21(2)18-36)30(37)24-10-7-11-25(33-31(38)32-23-12-13-26-27(14-23)40-19-39-26)29(24)41-28(20)17-34(3)16-22-8-5-4-6-9-22/h7,10-14,20-22,28,36H,4-6,8-9,15-19H2,1-3H3,(H2,32,33,38)/t20-,21-,28-/m0/s1	C31H42N4O6	KBZQIAXZFNHUTI-CZBREUMFSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CN(C)CC5CCCCC5)[C@@H](C)CO	566.690				lincs	LSM-36330;	;formula	C31H42N4O6
chebi:67536				3-hydroxyterphenyllin		COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(O)c(O)c1	354.35330	YLSPFNUVVOKJDF-UHFFFAOYSA-N	InChI=1S/C20H18O6/c1-25-17-10-14(11-3-6-13(21)7-4-11)20(26-2)19(24)18(17)12-5-8-15(22)16(23)9-12/h3-10,21-24H,1-2H3	C20H18O6	3',6'-dimethoxy-1,1':4',1''-terphenyl-2',3,4,4''-tetrol		chebi:51681		cas	66163-76-6;	;reaxys	2185381;	;formula	C20H18O6;	;pmid	21486068
chebi:6719				Mefloquine hydrochloride		C17H16F6N2O.HCl	Mefloquine hydrochloride	Lariam				cas	51773-92-3;	;kegg	D00831;	;formula	C17H16F6N2O.HCl
chebi:91816				2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid		UADPGHINQMWEAG-UHFFFAOYSA-N	218.249	C13H14O3	InChI=1S/C13H14O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15)	C1CC2=CC=CC=C2C(C(=CC(=O)O)C1)O				lincs	LSM-1727;	;formula	C13H14O3
chebi:108530				N-[(2-fluorophenyl)methylideneamino]-6-methyl-4-phenyl-2-quinazolinamine		CC1=CC2=C(C=C1)N=C(N=C2C3=CC=CC=C3)NN=CC4=CC=CC=C4F	InChI=1S/C22H17FN4/c1-15-11-12-20-18(13-15)21(16-7-3-2-4-8-16)26-22(25-20)27-24-14-17-9-5-6-10-19(17)23/h2-14H,1H3,(H,25,26,27)	356.396	MCRHAWAHRVOUOI-UHFFFAOYSA-N	C22H17FN4				lincs	LSM-19905;	;formula	C22H17FN4
chebi:92809				(2S)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-3-(1H-indol-3-yl)propanoic acid		LZDNBBYBDGBADK-KBPBESRZSA-N	303.357	CC(C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N	InChI=1S/C16H21N3O3/c1-9(2)14(17)15(20)19-13(16(21)22)7-10-8-18-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,18H,7,17H2,1-2H3,(H,19,20)(H,21,22)/t13-,14-/m0/s1	C16H21N3O3		chebi:16670		lincs	LSM-3021;	;formula	C16H21N3O3
chebi:64818				3,4-dimethylbenzoic acid		1-carboxy-3,4-dimethylbenzene	C9H10O2	OPVAJFQBSDUNQA-UHFFFAOYSA-N	InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)	Cc1ccc(cc1C)C(O)=O	150.17450	3,4-dimethylbenzoic acid		chebi:64810		cas	619-04-5;	;hmdb	HMDB02237;	;pmid	8170375;	;formula	C9H10O2;	;reaxys	907267
chebi:119161				2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]acetic acid		InChI=1S/C15H21NO6S/c1-10-2-5-12(6-3-10)23(20,21)16-13-7-4-11(8-15(18)19)22-14(13)9-17/h2-3,5-6,11,13-14,16-17H,4,7-9H2,1H3,(H,18,19)/t11-,13+,14-/m0/s1	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)O	C15H21NO6S	343.397	BRLNHSCHDPURAU-YUTCNCBUSA-N				lincs	LSM-30610;	;formula	C15H21NO6S
chebi:129648				[(3aR,4S,9bR)-1-(2-methylphenyl)sulfonyl-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		KDGAGFWVUZIURT-AVPJRLCVSA-N	CC1=CC=CC=C1S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C#CC5=CC=CC=C5)N[C@@H]3CO	458.574	C27H26N2O3S	InChI=1S/C27H26N2O3S/c1-19-7-5-6-10-26(19)33(31,32)29-16-15-22-25(18-30)28-24-14-13-21(17-23(24)27(22)29)12-11-20-8-3-2-4-9-20/h2-10,13-14,17,22,25,27-28,30H,15-16,18H2,1H3/t22-,25-,27-/m1/s1				lincs	LSM-41199;	;formula	C27H26N2O3S
chebi:68238				platensimycin B1		[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(N)=O)c2O)[C@]31[H]	3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzamide	C24H28N2O6	440.48890	InChI=1S/C24H28N2O6/c1-22(7-6-17(29)26-18-14(27)4-3-13(19(18)30)21(25)31)16(28)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,27,30H,6-7,9-11H2,1-2H3,(H2,25,31)(H,26,29)/t12-,15+,20+,22-,23+,24+/m1/s1	KUDPXYYGDAJFNU-OFBLZTNGSA-N		chebi:3992	chebi:37407	chebi:22702		pmid	21214253;	;formula	C24H28N2O6;	;reaxys	19317592
chebi:98058				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridine-3-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CN=CC=C4	C27H34N4O5	InChI=1S/C27H34N4O5/c1-17-14-31(26(33)20-6-5-11-28-13-20)18(2)16-36-23-10-9-21(29-25(32)19-7-8-19)12-22(23)27(34)30(3)15-24(17)35-4/h5-6,9-13,17-19,24H,7-8,14-16H2,1-4H3,(H,29,32)/t17-,18+,24-/m1/s1	DILHJWACXDWAEF-NXMSCROESA-N	494.584		chebi:24995		lincs	LSM-9437;	;formula	C27H34N4O5
chebi:98197				N-[(1R,3S,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide		InChI=1S/C27H30F2N2O6/c28-17-1-3-22(29)16(9-17)13-30-25(33)12-19-11-21-20-10-18(31-27(34)15-5-7-35-8-6-15)2-4-23(20)37-26(21)24(14-32)36-19/h1-4,9-10,15,19,21,24,26,32H,5-8,11-14H2,(H,30,33)(H,31,34)/t19-,21-,24+,26+/m0/s1	UVPONYOZSFJNDG-FBNDAJROSA-N	C27H30F2N2O6	516.535	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=C(C=CC(=C5)F)F				lincs	LSM-9576;	;formula	C27H30F2N2O6
chebi:76126				(+)-epicatechin-3-O-gallate		(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate	Oc1cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c1ccc(O)c(O)c1	InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m0/s1	LSHVYAFMTMFKBA-FPOVZHCZSA-N	442.37230	C22H18O10		chebi:37576		cas	863-03-6;	;reaxys	6773335;	;formula	C22H18O10
chebi:79419				17-Allylestra-1,3,5(10)-triene-3,17beta-diol		InChI=1S/C21H28O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,5,7,13,17-19,22-23H,1,4,6,8-12H2,2H3/t17-,18-,19+,20+,21+/m1/s1	312.44580	C21H28O2	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)CC=C	XEKBJRSLNPZRAN-MJCUULBUSA-N				kegg	C14892;	;formula	C21H28O2
chebi:120221				1-(2-fluorophenyl)-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]urea		C20H28FN3O4	QWOFJLPZBFRYTI-JCGIZDLHSA-N	C1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3F	InChI=1S/C20H28FN3O4/c21-15-6-2-3-7-16(15)22-20(27)23-17-9-8-14(28-18(17)13-25)12-19(26)24-10-4-1-5-11-24/h2-3,6-7,14,17-18,25H,1,4-5,8-13H2,(H2,22,23,27)/t14-,17-,18+/m0/s1	393.453				lincs	LSM-31664;	;formula	C20H28FN3O4
chebi:4648				hop-22(29)-ene		[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)=C	410.71800	A'-neogammacer-22(29)-ene	Diploptene	Hop-22(29)-ene	hop-22(29)-ene	C30H50	22(29)-Hopene	HHXYJYBYNZMZKX-PYQRSULMSA-N	InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1				beilstein	2419865;	;kegg	C06310;	;formula	C30H50;	;cas	1615-91-4;	;pmid	11377875	7550095	8839970	11537761;	;reaxys	2419865
chebi:62501				folate(2-)		Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)nc2c(=O)[nH]1	folate	N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamate(2-)	InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-2/t12-/m0/s1	OVBPIULPVIDEAO-LBPRGKRZSA-L	C19H17N7O6	439.38160		chebi:67011	chebi:28965		metacyc	CPD-12826;	;formula	C19H17N7O6
chebi:67281				nimbocinol		C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@@]3(C)C1=CC(=O)[C@H]2c1ccoc1	C26H32O4	408.52990	BAMHPKTZTBFUOH-WWBRISJOSA-N	InChI=1S/C26H32O4/c1-23(2)18-13-21(29)26(5)17(24(18,3)10-7-20(23)28)6-9-25(4)19(26)12-16(27)22(25)15-8-11-30-14-15/h7-8,10-12,14,17-18,21-22,29H,6,9,13H2,1-5H3/t17-,18+,21-,22-,24-,25-,26-/m1/s1	(5alpha,7alpha,13alpha,17alpha)-17-(furan-3-yl)-7-hydroxy-4,4,8-trimethylandrosta-1,14-diene-3,16-dione		chebi:36130		reaxys	6447097;	;formula	C26H32O4;	;pmid	19551731	21381696
chebi:113637				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		InChI=1S/C28H34F3N3O6/c1-17-12-34(18(2)15-35)27(37)21-11-20(32-26(36)8-9-28(29,30)31)5-7-22(21)40-25(17)14-33(3)13-19-4-6-23-24(10-19)39-16-38-23/h4-7,10-11,17-18,25,35H,8-9,12-16H2,1-3H3,(H,32,36)/t17-,18-,25-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	565.582	IMDFAXAHWGRKQV-QJMRKGMQSA-N	C28H34F3N3O6				lincs	LSM-25069;	;formula	C28H34F3N3O6
chebi:112674				N-[4-[1-(benzenesulfonylhydrazinylidene)ethyl]phenyl]acetamide		C16H17N3O3S	InChI=1S/C16H17N3O3S/c1-12(14-8-10-15(11-9-14)17-13(2)20)18-19-23(21,22)16-6-4-3-5-7-16/h3-11,19H,1-2H3,(H,17,20)	331.391	CC(=NNS(=O)(=O)C1=CC=CC=C1)C2=CC=C(C=C2)NC(=O)C	PRXZGLNQUFDJFZ-UHFFFAOYSA-N		chebi:35358		lincs	LSM-24084;	;formula	C16H17N3O3S
chebi:99189				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]ethanesulfonamide		348.460	CCS(=O)(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CC(=O)N2CCCCC2	RAGICHRDMJGUIX-BFHYXJOUSA-N	InChI=1S/C15H28N2O5S/c1-2-23(20,21)16-13-7-6-12(22-14(13)11-18)10-15(19)17-8-4-3-5-9-17/h12-14,16,18H,2-11H2,1H3/t12-,13+,14+/m0/s1	C15H28N2O5S				lincs	LSM-10568;	;formula	C15H28N2O5S
chebi:60324				beta-D-GlcA-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O	beta-D-GlcUA-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	IV3GlcA-nLc4-Cer	(Gal)2 (Glc)1 (GlcA)1 (GlcNAc)1 (Cer)1	C51H87N2O29R	beta-D-GlcpA-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	1207.26700		chebi:23073		kegg	G00737;	;pmid	3985977;	;formula	C51H87N2O29R
chebi:75895				N(alpha)-methyl-L-histidine zwitterion		CYZKJBZEIFWZSR-LURJTMIESA-N	(2S)-3-(1H-imidazol-4-yl)-2-(methylazaniumyl)propanoate	N(alpha)-methyl-L-histidine	InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1	169.18110	C7H11N3O2	C[NH2+][C@@H](Cc1c[nH]cn1)C([O-])=O				formula	C7H11N3O2
chebi:106617				1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		498.619	InChI=1S/C26H38N6O4/c1-6-9-29-26(34)30-21-7-8-23-22(10-21)25(33)31(4)15-24(35-5)18(2)13-32(19(3)16-36-23)14-20-11-27-17-28-12-20/h7-8,10-12,17-19,24H,6,9,13-16H2,1-5H3,(H2,29,30,34)/t18-,19-,24+/m0/s1	LZTQTXILMDYHIK-AXHZCLLHSA-N	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C	C26H38N6O4		chebi:24995		lincs	LSM-17975;	;formula	C26H38N6O4
chebi:119057				N-[2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]ethyl]-4-oxanecarboxamide		DMROSRCUXVWXJU-HRCADAONSA-N	371.472	CC(C)NC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CCNC(=O)C2CCOCC2	C18H33N3O5	InChI=1S/C18H33N3O5/c1-12(2)20-18(24)21-15-4-3-14(26-16(15)11-22)5-8-19-17(23)13-6-9-25-10-7-13/h12-16,22H,3-11H2,1-2H3,(H,19,23)(H2,20,21,24)/t14-,15-,16+/m0/s1				lincs	LSM-30506;	;formula	C18H33N3O5
chebi:127218				[(1S)-7-methoxy-9-methyl-1'-[[4-(2-pyridinyl)phenyl]methyl]-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		InChI=1S/C28H30N4O2/c1-31-25-13-21(34-2)10-11-22(25)26-27(31)24(15-33)30-16-28(26)17-32(18-28)14-19-6-8-20(9-7-19)23-5-3-4-12-29-23/h3-13,24,30,33H,14-18H2,1-2H3/t24-/m1/s1	C28H30N4O2	454.564	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](NCC34CN(C4)CC5=CC=C(C=C5)C6=CC=CC=N6)CO	DPSIIBWTFLKRDP-XMMPIXPASA-N				lincs	LSM-38778;	;formula	C28H30N4O2
chebi:91367				2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-4-quinazolinyl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide		QYZOGCMHVIGURT-UHFFFAOYSA-N	C26H30FN7O3	InChI=1S/C26H30FN7O3/c1-2-34(10-11-35)9-4-12-37-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(36)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17,35H,2,4,9-12,15H2,1H3,(H,30,36)(H2,28,29,31,32,33)	507.561	CCN(CCCOC1=CC2=C(C=C1)C(=NC=N2)NC3=NNC(=C3)CC(=O)NC4=CC(=CC=C4)F)CCO				lincs	LSM-1067;	;formula	C26H30FN7O3
chebi:75344				beta-D-glucosyl-N-(hexacosanoyl)sphingosine		N-(hexacosanoyl)-1-beta-glucosyl-sphing-4-enine	glucosylceramide (d18:1/26:0)	beta-D-glucopyranosyl-N-(hexacosanoyl)sphingosine	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	840.30710	beta-GlcCer	InChI=1S/C50H97NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h37,39,43-45,47-50,52-53,55-57H,3-36,38,40-42H2,1-2H3,(H,51,54)/b39-37+/t43-,44+,45+,47+,48-,49+,50+/m0/s1	DOIOUJPHIXRQFM-WBOUPBNQSA-N	N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]hexacosanamide	beta-D-glucosyl-N-docosanoylsphingosine	beta-glucosylceramide	C50H97NO8		chebi:22801		reaxys	13115119;	;pmid	21810611;	;formula	C50H97NO8;	;lipid_maps_instance	LMSP0501AA11
chebi:73409				Asn-Leu-Leu-Ser		InChI=1S/C19H35N5O7/c1-9(2)5-12(22-16(27)11(20)7-15(21)26)17(28)23-13(6-10(3)4)18(29)24-14(8-25)19(30)31/h9-14,25H,5-8,20H2,1-4H3,(H2,21,26)(H,22,27)(H,23,28)(H,24,29)(H,30,31)/t11-,12-,13-,14-/m0/s1	L-asparaginyl-L-leucyl-L-leucyl-L-serine	C19H35N5O7	N-L-L-S	NLLS	445.51050	L-Asn-L-Leu-L-Leu-L-Ser	LWXJVHTUEDHDLG-XUXIUFHCSA-N	CC(C)C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(O)=O		chebi:48030		formula	C19H35N5O7
chebi:67746				Trigohownin E, (rel)-		734.78540	YRHRFRAGMYDVMA-MQTLPGEGSA-N	InChI=1S/C40H46O13/c1-20(2)39-30(49-33(43)25-15-11-9-12-16-25)22(4)40-27-19-21(3)29(47-23(5)41)38(27,46)35(50-34(44)26-17-13-10-14-18-26)36(7,45)31(48-24(6)42)28(40)32(39)51-37(8,52-39)53-40/h9-18,21-22,27-32,35,45-46H,1,19H2,2-8H3/t21-,22+,27+,28-,29-,30-,31-,32+,35+,36+,37?,38+,39-,40-/m0/s1	[H][C@]12OC3(C)O[C@]1([C@@H](OC(=O)c1ccccc1)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(=O)c3ccccc3)[C@](C)(O)[C@@H](OC(C)=O)[C@@]21[H])C(C)=C	C40H46O13				pmid	21520897;	;formula	C40H46O13
chebi:78011				(S)-wiskostatin		InChI=1S/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/t13-/m0/s1	426.14600	XUBJEDZHBUPBKL-ZDUSSCGKSA-N	C17H18Br2N2O	(2S)-1-(3,6-dibromo-9H-carbazol-9-yl)-3-(dimethylamino)propan-2-ol	CN(C)C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc12		chebi:78012		drugbank	DB01731;	;reaxys	20926066;	;formula	C17H18Br2N2O
chebi:67476				lamesticumin C		CC1=C(CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC1=O	DJHULNDUQFBXME-DVMOUVJLSA-N	C30H46O3	(4aS,8aR)-5-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}-1,1,4a,6-tetramethyl-4,4a,8,8a-tetrahydronaphthalene-2,7(1H,3H)-dione	InChI=1S/C30H46O3/c1-18-9-12-23-27(3,4)25(32)13-15-29(23,7)20(18)10-11-21-19(2)22(31)17-24-28(5,6)26(33)14-16-30(21,24)8/h20,23-25,32H,1,9-17H2,2-8H3/t20-,23-,24-,25-,29+,30+/m0/s1	454.68440		chebi:35681	chebi:36130		reaxys	21534278;	;formula	C30H46O3;	;pmid	21401117
chebi:61549				5,5-dimethyl-3-\{[1-(4-nitrophenylsulfonyl)oxy]ethyl\}-dihydro-2(3H)-furanone		343.35200	5,5-dimethyl-3-{[1-(4-nitrophenylsulfonyl)oxy]ethyl}-butyrolactone	3-{[1-(4-nitrophenylsulfonyl)oxy]ethyl}-5,5-dimethylbutyrolactone	InChI=1S/C14H17NO7S/c1-9(12-8-14(2,3)21-13(12)16)22-23(19,20)11-6-4-10(5-7-11)15(17)18/h4-7,9,12H,8H2,1-3H3	CC(OS(=O)(=O)c1ccc(cc1)[N+]([O-])=O)C1CC(C)(C)OC1=O	ADFXPKPWYXFXBX-UHFFFAOYSA-N	1-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl 4-nitrobenzenesulfonate	C14H17NO7S		chebi:38094	chebi:22950		pmid	8075360;	;formula	C14H17NO7S
chebi:7550				Nicardipine		479.526	InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3	Nicardipine	COC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCCN(C)Cc1ccccc1	C26H29N3O6	ZBBHBTPTTSWHBA-UHFFFAOYSA-N				cas	55985-32-5;	;lincs	LSM-1418;	;kegg	C07264	D08270;	;formula	C26H29N3O6
chebi:127890				4-[4-[(6R,7S,8S)-8-(hydroxymethyl)-2-oxo-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile		CCC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N	389.448	InChI=1S/C23H23N3O3/c1-2-21(28)25-12-19-23(20(14-27)26(19)22(29)13-25)18-9-7-17(8-10-18)16-5-3-15(11-24)4-6-16/h3-10,19-20,23,27H,2,12-14H2,1H3/t19-,20+,23-/m0/s1	DEKGAOOYVBFWKT-MZKRTTBSSA-N	C23H23N3O3		chebi:18379		lincs	LSM-39446;	;formula	C23H23N3O3
chebi:73929				1alpha,25-dihydroxy-2beta-(4-hydroxybutoxy)vitamin D3		InChI=1S/C31H52O5/c1-21(10-8-16-30(3,4)35)25-14-15-26-23(11-9-17-31(25,26)5)12-13-24-20-27(33)29(28(34)22(24)2)36-19-7-6-18-32/h12-13,21,25-29,32-35H,2,6-11,14-20H2,1,3-5H3/b23-12+,24-13-/t21-,25-,26+,27-,28-,29-,31-/m1/s1	C31H52O5	[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)[C@@H](OCCCCO)[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O	504.74160	(1R,2R,3R,5Z,7E)-2-(4-hydroxybutoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol	WONSAWOUOLMNHF-FCDOGPSYSA-N				reaxys	7837341;	;formula	C31H52O5;	;lipid_maps_instance	LMST03020508
chebi:129707				N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-cyclopropyl-N-methylacetamide		NXVHKURFMFTURR-IECBHUPTSA-N	490.657	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)CC4CC4)[C@H](C)CO	C26H38N2O5S	InChI=1S/C26H38N2O5S/c1-18-15-28(19(2)17-29)34(31,32)25-12-11-22(21-7-5-4-6-8-21)14-23(25)33-24(18)16-27(3)26(30)13-20-9-10-20/h7,11-12,14,18-20,24,29H,4-6,8-10,13,15-17H2,1-3H3/t18-,19-,24+/m1/s1		chebi:35618		lincs	LSM-41258;	;formula	C26H38N2O5S
chebi:88810				DG(14:0/18:0/0:0)		DG(14:0/18:0)	Diacylglycerol	Diglyceride	DG(32:0)	Diacylglycerol(14:0/18:0)	C35H68O5	KMVLRLSCKJNBHV-XIFFEERXSA-N	DAG(32:0)	1-Myristoyl-2-stearoyl-sn-glycerol	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl octadecanoate	InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1	DAG(14:0/18:0)	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])O	Diacylglycerol(32:0)	568.913		chebi:18035		hmdb	HMDB07013;	;pmid	20671299;	;formula	C35H68O5
chebi:46826				2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide		166.09454	C5H2N4O3	InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-2	LEHOTFFKMJEONL-UHFFFAOYSA-L	2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide	O=c1[nH]c2[nH]c(=O)[n-]c(=O)c2[n-]1		chebi:27216		formula	C5H2N4O3
chebi:97655				LSM-9034		437.532	ZKVVKUIGPSFRPG-KZKAQZJJSA-N	InChI=1S/C25H31N3O4/c1-3-26-24(30)22-19(14-29)21-13-28-20(23(22)27(21)12-15-4-5-15)11-10-18(25(28)31)16-6-8-17(32-2)9-7-16/h6-11,15,19,21-23,29H,3-5,12-14H2,1-2H3,(H,26,30)/t19-,21-,22+,23+/m0/s1	CCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)OC)[C@H]1N2CC5CC5)CO	C25H31N3O4				lincs	LSM-9034;	;formula	C25H31N3O4
chebi:127683				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	612.641	PRDAOTFPZPBVJB-YHGPEZAFSA-N	InChI=1S/C32H35F3N4O5/c1-20-17-39(21(2)19-40)30(42)26-16-25(36-29(41)15-22-7-5-4-6-8-22)13-14-27(26)44-28(20)18-38(3)31(43)37-24-11-9-23(10-12-24)32(33,34)35/h4-14,16,20-21,28,40H,15,17-19H2,1-3H3,(H,36,41)(H,37,43)/t20-,21-,28+/m0/s1	C32H35F3N4O5				lincs	LSM-39240;	;formula	C32H35F3N4O5
chebi:40833				(3-\{(1R)-3-(3,4-dimethoxyphenyl)-1-[(\{(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl\}carbonyl)oxy]propyl\}phenoxy)acetic acid		C38H47NO11	(3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid	{3-[3-(3,4-DIMETHOXY-PHENYL)-1-(1-{1-[2-(3,4,5-TRIMETHOXY-PHENYL)-BUTYRYL]-PIPERIDIN-2YL}-VINYLOXY)-PROPYL]-PHENOXY}-ACETIC ACID	693.77992				pdbechem	AP1;	;formula	C38H47NO11
chebi:53664				dehydroglycinate		TVMUHOAONWHJBV-UHFFFAOYSA-M	72.04280	[O-]C(=O)C=N	iminoacetate	C2H2NO2	InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5)/p-1		chebi:29067		beilstein	5422879;	;formula	C2H2NO2
chebi:53623				aurothiosulfate(3-)		InChI=1S/Au.2H2O3S2/c;2*1-5(2,3)4/h;2*(H2,1,2,3,4)/q+1;;/p-4	AuO6S4	NIKHEJXWMUGBRK-UHFFFAOYSA-J	gold thiosulfate	bis[sulfurothioic O,S-acidato(2-)-kappa(2)O,S]aurate(3-)	421.22300	O=S1(=O)O[Au-3]2(OS(=O)(=O)S2)S1				pmid	12858395	12173648;	;formula	AuO6S4
chebi:66716				Pacificin L(rel)		rel-(1S,2S,5S,7S,10S,11S)-10-[2-(3,3-Dimethyl-2-oxiranyl)ethyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol	MCWVOWAWZDPFLF-VONCVDJPSA-N	[H][C@]12CC[C@](C)(O)[C@@]3([H])C[C@]3([H])[C@@](C)(CCC3OC3(C)C)CC[C@]1(C)O2	C20H34O3	InChI=1S/C20H34O3/c1-17(2)15(22-17)6-8-18(3)10-11-20(5)16(23-20)7-9-19(4,21)14-12-13(14)18/h13-16,21H,6-12H2,1-5H3/t13-,14-,15?,16-,18-,19-,20-/m0/s1	322.48220		chebi:26878		pmid	17541187;	;formula	C20H34O3
chebi:103188				LSM-14533		C32H39N3O4	InChI=1S/C32H39N3O4/c1-22-18-35(23(2)20-36)31(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-39-30(22)19-34(4)32(38)33-24(3)25-12-6-5-7-13-25/h5-17,22-24,30,36H,18-21H2,1-4H3,(H,33,38)/t22-,23+,24-,30-/m0/s1	VBARFQGDBKSOKL-PUMORYBASA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@@H](C)C4=CC=CC=C4)[C@H](C)CO	529.671				lincs	LSM-14533;	;formula	C32H39N3O4
chebi:101208				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide		C1CCN(CC1)CCC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	InChI=1S/C28H43N3O4/c32-21-26-25(29-27(33)13-16-30-14-5-2-6-15-30)10-9-24(35-26)20-28(34)31-17-11-23(12-18-31)19-22-7-3-1-4-8-22/h1,3-4,7-8,23-26,32H,2,5-6,9-21H2,(H,29,33)/t24-,25-,26-/m1/s1	C28H43N3O4	485.660	HBACCIGQRKGJSE-TWJOJJKGSA-N				lincs	LSM-12577;	;formula	C28H43N3O4
chebi:127903				[(3aR,4S,9bR)-8-[2-(2-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone		UGTAUZFIGPKEPI-LPPUWEFUSA-N	444.474	C1CN([C@@H]2[C@H]1[C@H](NC3=C2C=C(C=C3)C#CC4=CC=CC=C4F)CO)C(=O)C5=CC=C(C=C5)F	C27H22F2N2O2	InChI=1S/C27H22F2N2O2/c28-20-10-8-19(9-11-20)27(33)31-14-13-21-25(16-32)30-24-12-6-17(15-22(24)26(21)31)5-7-18-3-1-2-4-23(18)29/h1-4,6,8-12,15,21,25-26,30,32H,13-14,16H2/t21-,25-,26-/m1/s1				lincs	LSM-39459;	;formula	C27H22F2N2O2
chebi:90892				2-imino-3-(indol-3-yl)propanoate		LKYWXXAVLLVJAS-UHFFFAOYSA-M	C11H9N2O2	IPAimine	201.202	C1(=CNC2=C1C=CC=C2)CC(C(=O)[O-])=N	InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)/p-1	2-imino-3-(1H-indol-3-yl)propanoate		chebi:35757		metacyc	CPD-11890;	;formula	C11H9N2O2;	;pmid	21779844
chebi:79209				alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide		C27H44N2O21R2	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]3CO)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O		chebi:36544		pmid	1601877	8643456;	;formula	C27H44N2O21R2
chebi:89311				PG(18:3(9Z,12Z,15Z)/20:3(5Z,8Z,11Z))		GPG(38:6)	1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-glycerol)	Phosphatidylglycerol(38:6)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid	PG(38:6)	1-a-Linolenoyl-2-meadoyl-sn-glycero-3-phosphoglycerol	C44H75O10P	Phosphatidylglycerol(18:3w3/20:3w9)	Phosphatidylglycerol(18:3/20:3)	GPG(18:3n3/20:3n9)	GPG(18:3w3/20:3w9)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	CVJUNXRDLROORG-ALASHDNDSA-N	Phosphatidylglycerol(18:3n3/20:3n9)	InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21-22,24,28,30,41-42,45-46H,3-5,7,9-11,13,15-16,20,23,25-27,29,31-40H2,1-2H3,(H,49,50)/b8-6-,14-12-,19-17-,21-18-,24-22-,30-28-/t41-,42+/m0/s1	PG(18:3/20:3)	PG(18:3n3/20:3n9)	PG(18:3w3/20:3w9)	795.036	GPG(18:3/20:3)	1-alpha-Linolenoyl-2-meadoyl-sn-glycero-3-phosphoglycerol		chebi:17517		hmdb	HMDB10683;	;pmid	20671299;	;formula	C44H75O10P
chebi:77943				anthocyanidin 3-glucoside 5-[(6-O-4-hydroxycinnamoyl)glucoside] betaine		C36H34O17R2	OC[C@H]1OC(Oc2cc3c(OC4O[C@H](COC(=O)\\C=C\\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O	738.64500	an anthocyanidin 3-glucoside 5-[(6-O-4-hydroxycinnamoyl)glucoside]	5-[3-(D-glucopyranosyloxy)-5-({6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-D-glucopyranosyl}oxy)-7-oxidochromenium-2-yl]-2-hydroxy-1,3-phenylene				formula	C36H34O17R2
chebi:84661				triacylglycerol 52:3		856.7520	triacylglycerol(52:3)	C55H100O6	TG(52:3)	TAG 52:3	[*]C(=O)OCC(COC([*])=O)OC([*])=O		chebi:17855		formula	C55H100O6
chebi:110957				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CNC	JMPHEZKYQLUQMM-LFYAFONDSA-N	517.702	InChI=1S/C29H47N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h13-14,16,20-23,27,30,33H,5-12,15,17-19H2,1-4H3,(H,31,34)/t20-,21-,22-,27-/m0/s1	C29H47N3O5		chebi:24995		lincs	LSM-22401;	;formula	C29H47N3O5
chebi:67655				Isoadenolin D, (rel)-		[H][C@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@](O)(O[C@@H]5OC)[C@]3([C@@H]1O)C(=O)[C@H]2COC	PJMGRTQORMIETN-ANWIMLHSSA-N	426.50060	C22H34O8	rel-16(R),20(S)-6beta,7beta,11beta,14beta-tetrahydroxy-17,20-dimethoxy-7alpha,20-epoxy-ent-kaur-15-one	InChI=1S/C22H34O8/c1-19(2)6-5-7-20-13-12(23)8-10-11(9-28-3)16(25)21(13,15(10)24)22(27,17(26)14(19)20)30-18(20)29-4/h10-15,17-18,23-24,26-27H,5-9H2,1-4H3/t10-,11+,12+,13+,14-,15-,17+,18+,20-,21-,22+/m1/s1				pmid	21534539;	;formula	C22H34O8
chebi:103696				1-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43	604.781	UBYZDEGPUXBRQE-BEXWAKDESA-N	C35H48N4O5	InChI=1S/C35H48N4O5/c1-24-21-39(25(2)23-40)34(41)30-20-28(37(4)5)17-18-32(30)44-26(3)12-9-10-19-43-33(24)22-38(6)35(42)36-31-16-11-14-27-13-7-8-15-29(27)31/h7-8,11,13-18,20,24-26,33,40H,9-10,12,19,21-23H2,1-6H3,(H,36,42)/t24-,25-,26+,33-/m1/s1		chebi:24995		lincs	LSM-15040;	;formula	C35H48N4O5
chebi:123372				N-(5-benzoyl-4-phenyl-2-thiazolyl)carbamic acid methyl ester		COC(=O)NC1=NC(=C(S1)C(=O)C2=CC=CC=C2)C3=CC=CC=C3	InChI=1S/C18H14N2O3S/c1-23-18(22)20-17-19-14(12-8-4-2-5-9-12)16(24-17)15(21)13-10-6-3-7-11-13/h2-11H,1H3,(H,19,20,22)	LEXZXNMSSMJPKV-UHFFFAOYSA-N	338.382	C18H14N2O3S		chebi:76224		lincs	LSM-34814;	;formula	C18H14N2O3S
chebi:47408				5-(2,5-dichlorophenyl)furan-2-carboxylic acid		5-(2,5-dichlorophenyl)furan-2-carboxylic acid	C11H6Cl2O3	257.06894	5-(2,5-DICHLOROPHENYL)-2-FUROIC ACID		chebi:23697	chebi:36055		pdbechem	FC2;	;formula	C11H6Cl2O3
chebi:52603		chebi:52566	chebi:52559		1-acyl-sn-glycero-3-phosphoserine		{[(2R)-2-hydroxy-3-(alkanoyloxy)propoxy]hydroxyphosphoryl}-L-serine	LPS	N[C@@H](COP(O)(=O)OC[C@H](O)COC([*])=O)C(O)=O	L-alpha-lysophosphatidylserine	lysophosphatidylserine	C7H13NO9PR	1-octadecanoyl-2-lyso-phosphatidylserine	1-acyl-sn-glycero-3-phosphoserines	286.15320		chebi:68510		beilstein	9241376;	;pmid	16341241;	;formula	C7H13NO9PR;	;lipid_maps_instance	LMGP03050006
chebi:123183				5-[(1,3-dimethyl-2,4-dioxo-6-quinazolinyl)sulfonylamino]benzene-1,3-dicarboxylic acid		InChI=1S/C18H15N3O8S/c1-20-14-4-3-12(8-13(14)15(22)21(2)18(20)27)30(28,29)19-11-6-9(16(23)24)5-10(7-11)17(25)26/h3-8,19H,1-2H3,(H,23,24)(H,25,26)	433.394	CN1C2=C(C=C(C=C2)S(=O)(=O)NC3=CC(=CC(=C3)C(=O)O)C(=O)O)C(=O)N(C1=O)C	GWEWBNCJANBPIC-UHFFFAOYSA-N	C18H15N3O8S		chebi:19643		lincs	LSM-34625;	;formula	C18H15N3O8S
chebi:53709				poly(ethylene glycol monomethacrylate)		poly(ethylene glycol methacrylate)	polyethylene glycol methacrylate	alpha-methacryloyl-omega-hydroxypoly(oxyethylene)	poly(ethylene glycol) methacrylate	PEG-MA		chebi:46793		beilstein	10526753
chebi:97662				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide		AVCDQRNGDYLZTC-UKAVVXHISA-N	458.484	C23H27FN4O5	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=NC=CN=C3)O)O[C@H]1CC(=O)NCC4=CC=C(C=C4)F	InChI=1S/C23H27FN4O5/c24-16-3-1-15(2-4-16)10-27-22(30)9-18-5-6-20-21(33-18)14-32-13-17(29)12-28(20)23(31)19-11-25-7-8-26-19/h1-4,7-8,11,17-18,20-21,29H,5-6,9-10,12-14H2,(H,27,30)/t17-,18-,20-,21+/m1/s1		chebi:37622		lincs	LSM-9041;	;formula	C23H27FN4O5
chebi:71294				3-hydroxy-3-phenylpropionyl-CoA(4-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)c1ccccc1	beta-hydroxyphenylpropanoyl-CoA(4-)	InChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,18-19,23-25,29,38,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t18?,19-,23-,24-,25+,29-/m1/s1	beta-hydroxyphenylpropanoyl-coenzyme A(4-)	AAZZVFONLHYNDZ-NVQRUNIKSA-J	beta-hydroxyphenylpropionyl-coenzyme A(4-)	911.66100	3-hydroxy-3-phenylpropanoyl-coenzyme A(4-)	5'-O-{[({[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-3-phenylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]oxy}phosphinato)oxy]phosphinato}-3'-O-phosphonatoadenosine	3-hydroxy-3-phenylpropionyl-coenzyme A(4-)	3-hydroxy-3-phenylpropanoyl-CoA(4-)	beta-hydroxyphenylpropionyl-CoA(4-)	C30H40N7O18P3S		chebi:58342		metacyc	CPD-513;	;formula	C30H40N7O18P3S
chebi:122482				[(2R,3R,6S)-3-amino-6-[2-[4-(4-methoxyphenyl)-1-triazolyl]ethyl]-2-oxanyl]methanol		QGKSTFQSSSITBY-UXLLHSPISA-N	InChI=1S/C17H24N4O3/c1-23-13-4-2-12(3-5-13)16-10-21(20-19-16)9-8-14-6-7-15(18)17(11-22)24-14/h2-5,10,14-15,17,22H,6-9,11,18H2,1H3/t14-,15+,17-/m0/s1	COC1=CC=C(C=C1)C2=CN(N=N2)CC[C@@H]3CC[C@H]([C@@H](O3)CO)N	C17H24N4O3	332.398				lincs	LSM-33925;	;formula	C17H24N4O3
chebi:51997				2,2'-biimidazole		132.12280	C6H4N4	HVEHTNLSYGZELD-UHFFFAOYSA-N	InChI=1S/C6H4N4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H	C1=NC(N=C1)=C1N=CC=N1	2,2'-biimidazole				beilstein	7915354;	;formula	C6H4N4
chebi:68642				abiraterone		(3beta)-17-(pyridin-3-yl)androsta-5,16-dien-3-ol	C24H31NO	17-(3-Pyridyl)androsta-5,16-dien-3beta-ol	17-(pyridin-3-yl)androsta-5,16-dien-3beta-ol	abiraterone	InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1	GZOSMCIZMLWJML-VJLLXTKPSA-N	349.50900	[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])c1cccnc1		chebi:35348		wikipedia	Abiraterone;	;pdbechem	AER;	;formula	C24H31NO;	;cas	154229-19-3;	;patent	WO2012083112	US2011034428	US5604213	EP1336602;	;pmid	22170708	21612468	21864181	21093995	22411952	22373884	21239011	21326154	21729712	21857690	22822591	22915660	21864182	21864180	21242338	22402426	22763809	21878199	21743442	21808270	22753664	22266943	22331349	21807635	23024987	22002259	22611169	22500680	22451619;	;reaxys	7309269
chebi:71177				tetrahydromonapterin		5,6,7,8-tetrahydromonapterin	2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one	Nc1nc2NCC(Nc2c(=O)[nH]1)[C@H](O)[C@@H](O)CO	InChI=1S/C9H15N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,12,15-17H,1-2H2,(H4,10,11,13,14,18)/t3?,4-,6-/m0/s1	XHIXPVCTDRNTTC-YQVKZWHSSA-N	257.24650	H4-MPt	C9H15N5O4				pmid	22948011	19897652	11778454;	;formula	C9H15N5O4;	;metacyc	CPD0-2101
chebi:100287				LSM-11662		C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC	XYLRKRISJMFHFX-XHCHQYRPSA-N	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20+,21+,22-/m1/s1	C25H35N3O6	473.563		chebi:24995		lincs	LSM-11662;	;formula	C25H35N3O6
chebi:81226				(-)-Pulegone		C10H16O	NZGWDASTMWDZIW-QMMMGPOBSA-N	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m0/s1	C[C@H]1CCC(=C(C)C)C(=O)C1	152.23340				cas	3391-90-0;	;kegg	C17623;	;formula	C10H16O
chebi:97636				N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]ethyl]cyclobutanecarboxamide		C1CC(C1)C(=O)NCC[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	383.483	InChI=1S/C19H33N3O5/c23-13-17-16(21-18(24)12-22-8-10-26-11-9-22)5-4-15(27-17)6-7-20-19(25)14-2-1-3-14/h14-17,23H,1-13H2,(H,20,25)(H,21,24)/t15-,16+,17+/m0/s1	CARWJPWJJJMDHW-GVDBMIGSSA-N	C19H33N3O5		chebi:22475		lincs	LSM-9015;	;formula	C19H33N3O5
chebi:64882				(S)-malyl N-acetyl-alpha-D-glucosaminide		(2S)-2-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]butanedioic acid	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O	malyl-N-acetyl-D-glucosamine	COBMRTSHZAUOCY-BVKYVCSXSA-N	alpha-D-GlcNAc-L-Mal	337.28000	InChI=1S/C12H19NO10/c1-4(15)13-8-10(19)9(18)6(3-14)23-12(8)22-5(11(20)21)2-7(16)17/h5-6,8-10,12,14,18-19H,2-3H2,1H3,(H,13,15)(H,16,17)(H,20,21)/t5-,6+,8+,9+,10+,12-/m0/s1	GlcNAc-Mal	(2S)-2-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]succinic acid	C12H19NO10		chebi:27425		metacyc	CPD8J2-1;	;formula	C12H19NO10
chebi:45212		chebi:33018	chebi:45208		diphosphate(2-)		OP([O-])(=O)OP(O)([O-])=O	InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2	175.95920	H2O7P2	XPPKVPWEQAFLFU-UHFFFAOYSA-L	dihydrogen diphosphate	H2P2O7(2-)	PYROPHOSPHATE 2-				drugbank	DB02212;	;pdbechem	POP;	;gmelin	185085;	;formula	175.95920	H2O7P2
chebi:102616				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		589.991	C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC=C(C=C5)Cl	C29H27ClF3N3O5	InChI=1S/C29H27ClF3N3O5/c30-18-5-1-16(2-6-18)14-34-26(38)13-21-12-23-22-11-20(9-10-24(22)41-27(23)25(15-37)40-21)36-28(39)35-19-7-3-17(4-8-19)29(31,32)33/h1-11,21,23,25,27,37H,12-15H2,(H,34,38)(H2,35,36,39)/t21-,23-,25+,27+/m0/s1	QUFPSNAFNYGAMM-JZEPBHRJSA-N				lincs	LSM-13963;	;formula	C29H27ClF3N3O5
chebi:223792				3'-hydroxydiclofenac		InChI=1S/C14H11Cl2NO3/c15-9-5-6-11(18)13(16)14(9)17-10-4-2-1-3-8(10)7-12(19)20/h1-6,17-18H,7H2,(H,19,20)	3'-OH DCF	{2-[(2,6-dichloro-3-hydroxyphenyl)amino]phenyl}acetic acid	312.14800	(o-(2,6-Dichloro-3-hydroxyanilino)phenyl)acetic acid	C14H11Cl2NO3	HYPJZSYXUWYJDG-UHFFFAOYSA-N	OC(=O)Cc1ccccc1Nc1c(Cl)ccc(O)c1Cl		chebi:23697	chebi:25384		cas	69002-85-3;	;pmid	2118185	7479564	9794502	18548238	10709153	12734606;	;formula	C14H11Cl2NO3;	;reaxys	4199302
chebi:91088				orantinib		3-{2,4-dimethyl-5-[(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid	5-((1,2-Dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-propanoic acid	SU-6668	NHFDRBXTEDBWCZ-UHFFFAOYSA-N	3-(2,4-Dimethyl-5-(2-oxo-1,2-dihydroindol-3-ylidenemethyl)-1H-pyrrol-3-yl)propionic acid	C18H18N2O3	TSU 68	310.348	3-(4-(2-Carboxyethyl)-3,5-dimethylpyrrol-2-methylidenyl)-2-indolinone	SU 6668	N1C(C(C=2C=CC=CC12)=CC=3NC(=C(C3C)CCC(=O)O)C)=O	orantinib	SU6668	InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)		chebi:38459	chebi:25384		cas	252916-29-3;	;lincs	LSM-5664;	;reaxys	14609648;	;formula	C18H18N2O3;	;pmid	25472913	25841919	24184958
chebi:74439				N-nonanoylglycine		N-nonanoylglycine	C11H21NO3	Acylglycine c:9	JXDFEUKNHBHUCP-UHFFFAOYSA-N	CCCCCCCCC(=O)NCC(O)=O	215.28930	InChI=1S/C11H21NO3/c1-2-3-4-5-6-7-8-10(13)12-9-11(14)15/h2-9H2,1H3,(H,12,13)(H,14,15)	(nonanoylamino)acetic acid		chebi:29348	chebi:16180		hmdb	HMDB13279;	;reaxys	4179898;	;formula	C11H21NO3
chebi:110398				2-[(1S,3S,4aS,9aR)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclopentylacetamide		C25H30N2O6S	C1CCC(C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5	LRZRSLNOFHOUJI-KRAAZVCLSA-N	486.583	InChI=1S/C25H30N2O6S/c28-15-23-25-21(13-18(32-23)14-24(29)26-16-6-4-5-7-16)20-12-17(10-11-22(20)33-25)27-34(30,31)19-8-2-1-3-9-19/h1-3,8-12,16,18,21,23,25,27-28H,4-7,13-15H2,(H,26,29)/t18-,21-,23-,25+/m0/s1		chebi:35358		lincs	LSM-21846;	;formula	C25H30N2O6S
chebi:114484				7-[[2-(4-chloro-3,5-dimethyl-1-pyrazolyl)-1-oxoethyl]amino]-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		CC1=C(C(=NN1CC(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=NN=C(S4)C)C(=O)O)C)Cl	UYNAOHKTVNWMQR-UHFFFAOYSA-N	InChI=1S/C18H19ClN6O4S3/c1-7-12(19)8(2)24(23-7)4-11(26)20-13-15(27)25-14(17(28)29)10(5-30-16(13)25)6-31-18-22-21-9(3)32-18/h13,16H,4-6H2,1-3H3,(H,20,26)(H,28,29)	C18H19ClN6O4S3	515.033		chebi:23066		lincs	LSM-25945;	;formula	C18H19ClN6O4S3
chebi:95310				1-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-fluorophenyl)urea		VLUBEHZZNKTZLC-DSNGTPCMSA-N	InChI=1S/C30H33Cl2FN4O4/c1-18-14-37(19(2)17-38)29(39)23-5-4-6-26(35-30(40)34-22-10-8-21(33)9-11-22)28(23)41-27(18)16-36(3)15-20-7-12-24(31)25(32)13-20/h4-13,18-19,27,38H,14-17H2,1-3H3,(H2,34,35,40)/t18-,19+,27+/m0/s1	C30H33Cl2FN4O4	603.513	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO				lincs	LSM-6664;	;formula	C30H33Cl2FN4O4
chebi:65714				cystodytin H		637.85060	VIBRCGDWEDQVOU-VAWYXSNFSA-N	C40H51N3O4	InChI=1S/C40H51N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-37(46)47-35(28-42-36(45)26-29(2)3)32-27-34(44)40-38-31(24-25-41-40)30-21-19-20-22-33(30)43-39(32)38/h11-12,19-22,24-27,35H,4-10,13-18,23,28H2,1-3H3,(H,42,45)/b12-11+	2-[(3-methylbut-2-enoyl)amino]-1-(4-oxo-4H-pyrido[2,3,4-kl]acridin-6-yl)ethyl (9E)-octadec-9-enoate	CCCCCCCC\\C=C\\CCCCCCCC(=O)OC(CNC(=O)C=C(C)C)C1=CC(=O)c2nccc3c4ccccc4nc1c23		chebi:51751	chebi:51689	chebi:38481		chemspider	10473437;	;pmid	1812214;	;formula	C40H51N3O4
chebi:124343				N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		439.571	InChI=1S/C21H33N3O5S/c1-14-10-24(15(2)13-25)21(26)18-9-17(22-30(4,27)28)7-8-19(18)29-20(14)12-23(3)11-16-5-6-16/h7-9,14-16,20,22,25H,5-6,10-13H2,1-4H3/t14-,15+,20+/m1/s1	BGZVNGLBILQJCV-SIFCLUCFSA-N	C21H33N3O5S	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3CC3)[C@@H](C)CO		chebi:35358		lincs	LSM-35785;	;formula	C21H33N3O5S
chebi:100033				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C1CCN(CC1)CCNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	InChI=1S/C27H34N4O5/c32-17-24-26-22(14-20(35-24)15-25(33)29-9-12-31-10-2-1-3-11-31)21-13-19(6-7-23(21)36-26)30-27(34)18-5-4-8-28-16-18/h4-8,13,16,20,22,24,26,32H,1-3,9-12,14-15,17H2,(H,29,33)(H,30,34)/t20-,22+,24-,26-/m1/s1	C27H34N4O5	SWOCEPZEXMNKQZ-FWSIMYTDSA-N	494.584				lincs	LSM-11412;	;formula	C27H34N4O5
chebi:128967				(1R,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-N-(2-methoxyphenyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		XSWGVYBCLSKRHG-UFPGJGBJSA-N	COC1=CC=CC=C1NC(=O)N2C[C@@H]3[C@@H]([C@@H](N3CC4=CC5=C(C=C4)OCO5)CO)C6=CC=CC=C62	473.521	C27H27N3O5	InChI=1S/C27H27N3O5/c1-33-23-9-5-3-7-19(23)28-27(32)30-14-21-26(18-6-2-4-8-20(18)30)22(15-31)29(21)13-17-10-11-24-25(12-17)35-16-34-24/h2-12,21-22,26,31H,13-16H2,1H3,(H,28,32)/t21-,22+,26+/m1/s1				lincs	LSM-40519;	;formula	C27H27N3O5
chebi:80985				3-Methylthiopropyl-desulfoglucosinolate		CSCCC\\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\\O	InChI=1S/C11H21NO6S2/c1-19-4-2-3-7(12-17)20-11-10(16)9(15)8(14)6(5-13)18-11/h6,8-11,13-17H,2-5H2,1H3/b12-7-/t6-,8-,9+,10-,11+/m1/s1	C11H21NO6S2	OYTRJEKRRFSKHF-IIPHORNXSA-N	327.41800				kegg	C17244;	;formula	C11H21NO6S2
chebi:70567				(-)-(5R,10S)-12-hydroxy-7-oxo-20-norabieta-8,11,13-triene		InChI=1S/C19H26O2/c1-11(2)13-8-15-14(9-17(13)20)12-6-5-7-19(3,4)16(12)10-18(15)21/h8-9,11-12,16,20H,5-7,10H2,1-4H3/t12-,16-/m1/s1	286.40850	(4aS,10aR)-6-hydroxy-1,1-dimethyl-7-(propan-2-yl)-2,3,4,4a,10,10a-hexahydrophenanthren-9(1H)-one	CC(C)c1cc2C(=O)C[C@@H]3[C@H](CCCC3(C)C)c2cc1O	CCEWUJMXSVJXEO-MLGOLLRUSA-N	C19H26O2		chebi:36130		pmid	20961093;	;formula	C19H26O2;	;reaxys	21097453
chebi:61569				alpha-3,4-dehydro-3,4,5-trideoxy-Kdo-(2->8)-alpha-Kdo		InChI=1S/C16H24O13/c17-5-8(19)10-2-1-3-16(28-10,14(24)25)27-6-9(20)12-11(21)7(18)4-15(26,29-12)13(22)23/h1,3,7-12,17-21,26H,2,4-6H2,(H,22,23)(H,24,25)/t7-,8-,9-,10+,11-,12-,15-,16-/m1/s1	[H][C@]1(CC=C[C@@](OC[C@@H](O)[C@@]2([H])O[C@](O)(C[C@@H](O)[C@H]2O)C(O)=O)(O1)C(O)=O)[C@H](O)CO	BJZTXGRNTZNXRB-KVJNCLLFSA-N	3,4,5-trideoxy-alpha-D-erythro-oct-3-en-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	C16H24O13	3-deoxy-8-O-(3,4,5-trideoxy-alpha-D-erythro-oct-3-en-2-ulopyranonosyl)-alpha-D-manno-oct-2-ulopyranosonic acid	424.35400				pmid	18272175;	;formula	C16H24O13
chebi:125787				1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		InChI=1S/C41H49F3N4O5/c1-27-23-48(28(2)26-49)39(50)35-22-33(45-40(51)46-36-14-9-12-31-11-5-6-13-34(31)36)19-20-37(35)53-29(3)10-7-8-21-52-38(27)25-47(4)24-30-15-17-32(18-16-30)41(42,43)44/h5-6,9,11-20,22,27-29,38,49H,7-8,10,21,23-26H2,1-4H3,(H2,45,46,51)/t27-,28-,29+,38+/m1/s1	C41H49F3N4O5	IOGICXGLCRDSGV-RLNGHDNASA-N	734.848	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5=CC=C(C=C5)C(F)(F)F		chebi:24995		lincs	LSM-37356;	;formula	C41H49F3N4O5
chebi:109678				N-[3-(ethoxycarbonylamino)-2,2-dimethylpropyl]carbamic acid ethyl ester		CCOC(=O)NCC(C)(C)CNC(=O)OCC	246.304	C11H22N2O4	InChI=1S/C11H22N2O4/c1-5-16-9(14)12-7-11(3,4)8-13-10(15)17-6-2/h5-8H2,1-4H3,(H,12,14)(H,13,15)	DCSHCWQETQJKPE-UHFFFAOYSA-N		chebi:23003		lincs	LSM-21106;	;formula	C11H22N2O4
chebi:82646				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc		1559.38450	(GlcNAc)2 (Man)7	InChI=1S/C58H98N2O46/c1-12(68)59-23-32(77)44(19(8-66)92-50(23)89)101-51-24(60-13(2)69)33(78)45(20(9-67)98-51)102-56-43(88)47(104-57-49(38(83)29(74)17(6-64)96-57)106-58-48(37(82)28(73)18(7-65)97-58)105-55-41(86)36(81)27(72)16(5-63)95-55)31(76)22(100-56)11-91-53-42(87)46(103-54-40(85)35(80)26(71)15(4-62)94-54)30(75)21(99-53)10-90-52-39(84)34(79)25(70)14(3-61)93-52/h14-58,61-67,70-89H,3-11H2,1-2H3,(H,59,68)(H,60,69)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46+,47+,48+,49+,50?,51+,52+,53+,54-,55-,56+,57-,58-/m1/s1	alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	GLEIMNFBCWCWPW-QOTBAUSGSA-N	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	Man7GlcNAc2	C58H98N2O46	alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc				kegg	G00312;	;reaxys	5424091;	;formula	C58H98N2O46;	;pmid	7954510
chebi:95432				N-(2-aminophenyl)-4-[[[(2S,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		InChI=1S/C33H43N5O4/c1-22-18-38(23(2)21-39)32(40)17-26-16-27(36(3)4)14-15-30(26)42-31(22)20-37(5)19-24-10-12-25(13-11-24)33(41)35-29-9-7-6-8-28(29)34/h6-16,22-23,31,39H,17-21,34H2,1-5H3,(H,35,41)/t22-,23-,31-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@H](C)CO	C33H43N5O4	573.727	ZBLCOVKAEUNWGN-CEFNRUSXSA-N		chebi:22702		lincs	LSM-6811;	;formula	C33H43N5O4
chebi:99649				2-[(2S,4aS,12aR)-8-[[(2-fluoroanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		InChI=1S/C30H32FN5O5/c1-36-25-8-7-21(17-28(37)33-15-12-19-10-13-32-14-11-19)41-27(25)18-40-26-9-6-20(16-22(26)29(36)38)34-30(39)35-24-5-3-2-4-23(24)31/h2-6,9-11,13-14,16,21,25,27H,7-8,12,15,17-18H2,1H3,(H,33,37)(H2,34,35,39)/t21-,25-,27-/m0/s1	KLEFMXRWIUTPPC-NOOLENRPSA-N	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4F)CC(=O)NCCC5=CC=NC=C5	561.605	C30H32FN5O5				lincs	LSM-11028;	;formula	C30H32FN5O5
chebi:110106				1-[[(4R,5R)-8-(2-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		C25H34FN3O5S	CCCNC(=O)N(C)C[C@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=CC=C3F)[C@@H](C)CO)C	InChI=1S/C25H34FN3O5S/c1-5-12-27-25(31)28(4)15-23-17(2)14-29(18(3)16-30)35(32,33)24-11-10-19(13-22(24)34-23)20-8-6-7-9-21(20)26/h6-11,13,17-18,23,30H,5,12,14-16H2,1-4H3,(H,27,31)/t17-,18+,23+/m1/s1	507.620	YZGVRROAGSWMNC-STSQHVNTSA-N				lincs	LSM-21533;	;formula	C25H34FN3O5S
chebi:23134				chlorobenzoic acid		chlorobenzoic acids		chebi:36685	chebi:22723		formula	
chebi:131100				(1S,2aS,8bS)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		447.502	C26H26FN3O3	FQKXBUVFPMCKHZ-SDHSZQHLSA-N	COC1=CC=C(C=C1)CN2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@H]2CO)C(=O)NC5=CC=C(C=C5)F	InChI=1S/C26H26FN3O3/c1-33-20-12-6-17(7-13-20)14-29-23-15-30(26(32)28-19-10-8-18(27)9-11-19)22-5-3-2-4-21(22)25(23)24(29)16-31/h2-13,23-25,31H,14-16H2,1H3,(H,28,32)/t23-,24-,25+/m1/s1				lincs	LSM-42648;	;formula	C26H26FN3O3
chebi:50660				7-deazaguanine ribonucleoside		7-deazaguanine ribonucleosides	7-deazaguanine ribonucleoside		chebi:18254		
chebi:85824				triacylglycerol 48:6		TAG 48:6	[*]C(=O)OCC(COC([*])=O)OC([*])=O	C51H86O6	TG(48:6)	795.22494		chebi:17855		formula	C51H86O6
chebi:113793				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		FZIMPWDREOYZDI-GCKMJXCFSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CNC)[C@H](C)CO	C23H30N4O4	426.510	InChI=1S/C23H30N4O4/c1-15-13-27(16(2)14-28)22(29)11-18-10-19(4-5-20(18)31-21(15)12-24-3)26-23(30)17-6-8-25-9-7-17/h4-10,15-16,21,24,28H,11-14H2,1-3H3,(H,26,30)/t15-,16+,21+/m0/s1		chebi:25529		lincs	LSM-25225;	;formula	C23H30N4O4
chebi:58023				(3,5-diiodo-4-oxidophenyl)pyruvate(2-)		3-(3,5-diiodo-4-hydroxyphenyl)pyruvate	C9H4I2O4	TZPLBTUUWSVGCY-UHFFFAOYSA-L	[O-]C(=O)C(=O)Cc1cc(I)c([O-])c(I)c1	(3,5-diiodo-4-oxidophenyl)pyruvate	3-(3,5-diiodo-4-oxidophenyl)-2-oxopropanoate	InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/p-2	429.93460	(3,5-diiodo-4-oxidophenyl)pyruvate dianion		chebi:35179		formula	C9H4I2O4
chebi:119918				1-ethyl-3-[[2-[(1-methyl-2-benzimidazolyl)thio]-1-oxoethyl]amino]thiourea		CCNC(=S)NNC(=O)CSC1=NC2=CC=CC=C2N1C	InChI=1S/C13H17N5OS2/c1-3-14-12(20)17-16-11(19)8-21-13-15-9-6-4-5-7-10(9)18(13)2/h4-7H,3,8H2,1-2H3,(H,16,19)(H2,14,17,20)	323.440	C13H17N5OS2	HEFMVHKKBJXDAX-UHFFFAOYSA-N				lincs	LSM-31361;	;formula	C13H17N5OS2
chebi:133755				nigerazine A		(2E)-3-phenyl-1-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]prop-2-en-1-one	C1N([C@@H](CN([C@@H]1C)C)C)C(/C=C/C=2C=CC=CC2)=O	C16H22N2O	MIGGJPIAMPJCES-NPUYYSGSSA-N	258.359	InChI=1S/C16H22N2O/c1-13-12-18(14(2)11-17(13)3)16(19)10-9-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3/b10-9+/t13-,14-/m1/s1		chebi:51751		agr	IND86008189	IND83088534;	;reaxys	6893074;	;formula	C16H22N2O
chebi:118151				1-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]-3-(4-methoxyphenyl)urea		YPLZJHKSEUDEKT-CBQOVEMMSA-N	COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCN3C=C(N=N3)C4=CC=CC=N4	452.507	InChI=1S/C23H28N6O4/c1-32-17-7-5-16(6-8-17)25-23(31)26-20-10-9-18(33-22(20)15-30)11-13-29-14-21(27-28-29)19-4-2-3-12-24-19/h2-8,12,14,18,20,22,30H,9-11,13,15H2,1H3,(H2,25,26,31)/t18-,20+,22+/m1/s1	C23H28N6O4				lincs	LSM-29600;	;formula	C23H28N6O4
chebi:105400				5-(4-methyl-1-piperidinyl)-2-(1-naphthalenylmethyl)-4-oxazolecarbonitrile		331.412	CC1CCN(CC1)C2=C(N=C(O2)CC3=CC=CC4=CC=CC=C43)C#N	InChI=1S/C21H21N3O/c1-15-9-11-24(12-10-15)21-19(14-22)23-20(25-21)13-17-7-4-6-16-5-2-3-8-18(16)17/h2-8,15H,9-13H2,1H3	VCBAMHBXHPKNGD-UHFFFAOYSA-N	C21H21N3O				lincs	LSM-16763;	;formula	C21H21N3O
chebi:64959				3-hydroxyhexacosanoyl-CoA(4-)		C47H82N7O18P3S	CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	1158.17600	3-hydroxyhexacosanoyl-CoA	GBMJOTOUUWGTIA-HSPCTEKSSA-J	InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-4/t35?,36-,40-,41-,42+,46-/m1/s1	3-hydroxyhexacosanoyl-coenzyme A(4-)		chebi:84948	chebi:65102		formula	C47H82N7O18P3S
chebi:73368				Ala-Leu-Leu-Thr		CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O	QPBSRMDNJOTFAL-AICCOOGYSA-N	InChI=1S/C19H36N4O6/c1-9(2)7-13(21-16(25)11(5)20)17(26)22-14(8-10(3)4)18(27)23-15(12(6)24)19(28)29/h9-15,24H,7-8,20H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)(H,28,29)/t11-,12+,13-,14-,15-/m0/s1	A-L-L-T	ALLT	C19H36N4O6	L-alanyl-L-leucyl-L-leucyl-L-threonine	416.51230	L-Ala-L-Leu-L-Leu-L-Thr		chebi:48030		formula	C19H36N4O6
chebi:63690				(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate		(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate	C19H23O6	(2Z,4E)-2-hydroxy-5-methyl-8-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]-6-oxoocta-2,4-dienoate	HRJXKKSJPNWKCP-UNXDAHLPSA-M	347.38230	[H][C@@]1(CCC(=O)C(\\C)=C\\C=C(/O)C([O-])=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]	InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/b11-3+,16-6-/t12-,13-,19-/m0/s1		chebi:58607		formula	C19H23O6
chebi:128623				[(8R,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C1CCN2[C@@H](CN(C1)CC3CCOCC3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F	InChI=1S/C29H35FN2O2/c30-26-6-2-1-5-24(26)10-7-22-8-11-25(12-9-22)29-27-20-31(19-23-13-17-34-18-14-23)15-3-4-16-32(27)28(29)21-33/h1-2,5-6,8-9,11-12,23,27-29,33H,3-4,13-21H2/t27-,28-,29-/m0/s1	CUZIWLSYIOFIPC-AWCRTANDSA-N	C29H35FN2O2	462.600				lincs	LSM-40177;	;formula	C29H35FN2O2
chebi:74034				alpha-linolenoyl-CoA(4-)		alpha-linolenoyl-coenzyme A(4-)	(9Z,12Z,15Z)-octadecatrienoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	(omega-3)-linolenoyl-CoA(4-)	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1	9cis,12cis,15cis-octadecatrienoyl-CoA(4-)	OMKFKBGZHNJNEX-PQBHNYBOSA-J	1023.91700	(9Z,12Z,15Z)-octadecatrienoyl-CoA(4-)	(9Z,12Z,15Z)-octadecatrienoyl-CoA	C39H60N7O17P3S		chebi:77330		formula	C39H60N7O17P3S
chebi:6342				LY201116		Ameltolide	HZIWGOAXOBPQGY-UHFFFAOYSA-N	240.301	Cc1cccc(C)c1NC(=O)c1ccc(N)cc1	LY201116	InChI=1S/C15H16N2O/c1-10-4-3-5-11(2)14(10)17-15(18)12-6-8-13(16)9-7-12/h3-9H,16H2,1-2H3,(H,17,18)	C15H16N2O		chebi:22702		cas	787-93-9;	;kegg	C11485	D02892;	;formula	C15H16N2O
chebi:40652				4,4'-furan-2,4-diyldibenzenecarboximidamide		FUKWHJZCIGIYGP-UHFFFAOYSA-N	[H]\\N=C(/N([H])[H])c1c([H])c([H])c(c([H])c1[H])-c1oc([H])c(c1[H])-c1c([H])c([H])c(c([H])c1[H])C(\\N([H])[H])=N\\[H]	304.34600	4,4'-furan-2,4-diyldibenzenecarboximidamide	2,4-BIS(4-AMIDINOPHENYL)FURAN	InChI=1S/C18H16N4O/c19-17(20)13-5-1-11(2-6-13)15-9-16(23-10-15)12-3-7-14(8-4-12)18(21)22/h1-10H,(H3,19,20)(H3,21,22)	C18H16N4O				pdbechem	AFZ;	;formula	C18H16N4O
chebi:101439				2-[(2S,3S,6S)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide		391.462	CN(C)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NCC2=CC=CC=C2OC	InChI=1S/C20H29N3O5/c1-23(2)12-20(26)22-16-9-8-15(28-18(16)13-24)10-19(25)21-11-14-6-4-5-7-17(14)27-3/h4-9,15-16,18,24H,10-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,18-/m1/s1	C20H29N3O5	YJKUDHPPBXQQCK-SOLBZPMBSA-N		chebi:22475		lincs	LSM-12802;	;formula	C20H29N3O5
chebi:122450				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		449.498	C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	InChI=1S/C22H31N3O7/c26-13-20-17(24-22(28)15-1-4-18-19(11-15)31-14-30-18)3-2-16(32-20)5-6-23-21(27)12-25-7-9-29-10-8-25/h1,4,11,16-17,20,26H,2-3,5-10,12-14H2,(H,23,27)(H,24,28)/t16-,17-,20-/m0/s1	C22H31N3O7	NAHOTKSUDDAWEB-ZWOKBUDYSA-N		chebi:22475		lincs	LSM-33893;	;formula	C22H31N3O7
chebi:70453		chebi:4600		Dillapiole		InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3	LIKYNOPXHGPMIH-UHFFFAOYSA-N	Dillapiole	C12H14O4	4,5-Dimethoxy-6-(2-propenyl)-1,3-benzodioxole	Dillapiol	COc1c(CC=C)cc2OCOc2c1OC	222.23720				cas	484-31-1;	;kegg	C10449;	;knapsack	C00002737;	;formula	C12H14O4;	;pmid	21049975
chebi:63129				Ile-AlaPsi[(E)-CH=CH]Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		1579.70330	HMMKEXBXNXNTGB-TYSZSTTISA-N	InChI=1S/C69H110N16O26/c1-5-35(2)55(73)67(107)77-36(3)13-11-18-49(89)80-45(29-38-14-7-6-8-15-38)65(105)82-41(20-19-39(30-71)110-69-59(99)58(98)57(97)47(34-86)111-69)61(101)75-32-50(90)78-43(22-25-53(93)94)63(103)81-42(21-24-48(72)88)62(102)76-33-52(92)85-28-12-17-46(85)66(106)83-40(16-9-10-27-70)60(100)74-31-51(91)79-44(23-26-54(95)96)64(104)84-56(37(4)87)68(108)109/h6-8,11,13-15,35-37,39-47,55-59,69,86-87,97-99H,5,9-10,12,16-34,70-71,73H2,1-4H3,(H2,72,88)(H,74,100)(H,75,101)(H,76,102)(H,77,107)(H,78,90)(H,79,91)(H,80,89)(H,81,103)(H,82,105)(H,83,106)(H,84,104)(H,93,94)(H,95,96)(H,108,109)/b13-11+/t35-,36-,37+,39+,40-,41-,42-,43-,44-,45-,46-,47+,55-,56-,57-,58-,59+,69+/m0/s1	L-isoleucyl-(3E,5S)-5-aminohex-3-enoyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	C69H110N16O26	CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)\\C=C\\CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O	IleAlaPsi[(E)-CH=CH]GlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr		chebi:24396		pmid	21766871;	;formula	C69H110N16O26
chebi:112052				N-[(5S,6S,9R)-8-[cyclobutyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCC3	InChI=1S/C24H35N3O5/c1-15-12-27(23(29)18-7-6-8-18)16(2)14-32-21-11-19(25-17(3)28)9-10-20(21)24(30)26(4)13-22(15)31-5/h9-11,15-16,18,22H,6-8,12-14H2,1-5H3,(H,25,28)/t15-,16+,22+/m0/s1	C24H35N3O5	445.553	CAPXFCIRSRTCCK-WJONJSRFSA-N		chebi:24995		lincs	LSM-23465;	;formula	C24H35N3O5
chebi:30150				aluminium(1+)		26.98154	[Al+]	InChI=1S/Al/q+1	Al	aluminum cation	Al(+)	aluminium(I) cation	aluminium(1+)	KVLCHQHEQROXGN-UHFFFAOYSA-N	aluminium(1+) ion		chebi:33627		cas	14903-36-7;	;gmelin	15177;	;formula	Al
chebi:104589				N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		UJYZNBPSVBHVBP-IFOBJOEFSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C	579.754	InChI=1S/C28H45N5O6S/c1-20-15-33(21(2)18-34)28(35)24-14-23(30(4)5)11-12-25(24)39-22(3)10-8-9-13-38-26(20)16-32(7)40(36,37)27-17-31(6)19-29-27/h11-12,14,17,19-22,26,34H,8-10,13,15-16,18H2,1-7H3/t20-,21-,22+,26-/m0/s1	C28H45N5O6S		chebi:24995		lincs	LSM-15952;	;formula	C28H45N5O6S
chebi:91275				N-butyl-N-(4-hydroxybutyl)nitrosamine		174.241	InChI=1S/C8H18N2O2/c1-2-3-6-10(9-12)7-4-5-8-11/h11H,2-8H2,1H3	butylbutanolnitrosamine	N-butyl-N-(4-hydroxybutyl)nitrous amide	4-hydroxybutylbutylnitrosamine	DIKPQFXYECAYPC-UHFFFAOYSA-N	butyl(4-hydroxybutyl)nitrosamine	N-nitroso-N-butyl-N-(4-carboxypropyl)amine	N-nitrosobutylbutanolamine	4-(butylnitrosamino)-1-butanol	C(O)CCCN(CCCC)N=O	butylhydroxybutylnitrosamine	N-nitroso-N-butyl-(4-hydroxybutyl)amine	BBN	4-(butylnitrosoamino)butanol	C8H18N2O2	N-butyl-(4-hydroxybutyl)nitrosamine		chebi:15734	chebi:35803		cas	3817-11-6;	;pmid	26782701	22095756	22155125	8065076	16886626;	;formula	C8H18N2O2;	;reaxys	2080574
chebi:76186				linoleoyl bioconjugate		(9Z,12Z)-octadecadienoic acid bioconjugate	linoleic acid bioconjugate	CCCCC\\C=C/C\\C=C/CCCCCCCC([*])=O	(9Z,12Z)-octadecadienoyl-R	C18H31OR	(9Z,12Z)-octadecadienoyl bioconjugate	linoleoyl-R				formula	C18H31OR
chebi:130101				1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone		428.524	RDRBRKCLJGPFFZ-AVPJRLCVSA-N	COC1=CC=CC(=C1)C2=CC3=C(C=C2)N[C@@H]([C@@H]4[C@H]3N(CC4)C(=O)CC5=CC=CC=C5)CO	InChI=1S/C27H28N2O3/c1-32-21-9-5-8-19(15-21)20-10-11-24-23(16-20)27-22(25(17-30)28-24)12-13-29(27)26(31)14-18-6-3-2-4-7-18/h2-11,15-16,22,25,27-28,30H,12-14,17H2,1H3/t22-,25-,27-/m1/s1	C27H28N2O3				lincs	LSM-41651;	;formula	C27H28N2O3
chebi:81083				Kanokoside C		C27H42O17	CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@@H]12	638.61220	ZTHFWSGQXKJHJD-WWSDMLAVSA-N	InChI=1S/C27H42O17/c1-9(2)3-13(30)43-24-15-14(22-23(44-22)27(15,37)8-29)10(5-38-24)6-39-25-21(36)19(34)17(32)12(42-25)7-40-26-20(35)18(33)16(31)11(4-28)41-26/h5,9,11-12,14-26,28-29,31-37H,3-4,6-8H2,1-2H3/t11-,12-,14-,15-,16-,17-,18+,19+,20-,21-,22+,23+,24+,25-,26-,27-/m1/s1				kegg	C17430;	;formula	C27H42O17
chebi:118132				N-[(2S,3R,6R)-6-[2-[[(4-chloroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]cyclohexanecarboxamide		437.961	C1CCC(CC1)C(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)NC3=CC=C(C=C3)Cl	InChI=1S/C22H32ClN3O4/c23-16-6-8-17(9-7-16)25-22(29)24-13-12-18-10-11-19(20(14-27)30-18)26-21(28)15-4-2-1-3-5-15/h6-9,15,18-20,27H,1-5,10-14H2,(H,26,28)(H2,24,25,29)/t18-,19-,20-/m1/s1	C22H32ClN3O4	CMUIIZXJLAYAHO-VAMGGRTRSA-N				lincs	LSM-29581;	;formula	C22H32ClN3O4
chebi:90599				L-phenylalanine 2-naphthylamide		QUOLUWPVABJBKU-SFHVURJKSA-N	N-naphthalen-2-yl-L-phenylalaninamide	N-phenylalanyl-2-aminonaphthalene	(S)-2-Amino-N-(2-naphthyl)-3-phenylpropionamide	290.360	L-phenylalanine beta-naphthylamide	InChI=1S/C19H18N2O/c20-18(12-14-6-2-1-3-7-14)19(22)21-17-11-10-15-8-4-5-9-16(15)13-17/h1-11,13,18H,12,20H2,(H,21,22)/t18-/m0/s1	N(C([C@H](CC=1C=CC=CC1)N)=O)C=2C=CC3=C(C2)C=CC=C3	Phenylalanine-beta-naphthylamide	N-(beta-naphthyl)-L-phenylalaninamide	C19H18N2O	N-(2-naphthyl)-L-phenylalaninamide		chebi:22475	chebi:88330		cas	740-57-8;	;reaxys	2385638;	;formula	C19H18N2O
chebi:120703				4'-(1-benzofuran-2-carbonyl)-1-ethyl-1'-(3-morpholin-4-ylpropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione		InChI=1S/C29H29N3O6/c1-2-31-21-10-5-4-9-20(21)29(28(31)36)24(25(33)23-18-19-8-3-6-11-22(19)38-23)26(34)27(35)32(29)13-7-12-30-14-16-37-17-15-30/h3-6,8-11,18,24H,2,7,12-17H2,1H3	515.558	OAOILMMXPXJGST-UHFFFAOYSA-N	CCN1C2=CC=CC=C2C3(C1=O)C(C(=O)C(=O)N3CCCN4CCOCC4)C(=O)C5=CC6=CC=CC=C6O5	C29H29N3O6				lincs	LSM-32145;	;formula	C29H29N3O6
chebi:26933				tetraric acid		tetraric acids		chebi:22290	chebi:66873		formula	
chebi:130582				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		InChI=1S/C37H49N3O5/c1-27-23-40(28(2)26-41)37(43)33-22-32(38-36(42)21-30-14-7-5-8-15-30)18-19-34(33)45-29(3)13-11-12-20-44-35(27)25-39(4)24-31-16-9-6-10-17-31/h5-10,14-19,22,27-29,35,41H,11-13,20-21,23-26H2,1-4H3,(H,38,42)/t27-,28-,29+,35+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4	C37H49N3O5	XBFLRTYNHZZFRG-BAFLQTSHSA-N	615.803		chebi:24995		lincs	LSM-42131;	;formula	C37H49N3O5
chebi:99857				N-[(2S,3S,6R)-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(3-pyridinyl)acetamide		InChI=1S/C20H30N6O3/c1-25(2)12-16-13-26(24-23-16)9-7-17-5-6-18(19(14-27)29-17)22-20(28)10-15-4-3-8-21-11-15/h3-4,8,11,13,17-19,27H,5-7,9-10,12,14H2,1-2H3,(H,22,28)/t17-,18+,19-/m1/s1	402.491	C20H30N6O3	CN(C)CC1=CN(N=N1)CC[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)CC3=CN=CC=C3	NKPFHNDONDWVBL-CEXWTWQISA-N				lincs	LSM-11236;	;formula	C20H30N6O3
chebi:52245				phenoxenium		93.10330	InChI=1S/C6H5O/c7-6-4-2-1-3-5-6/h1-5H/q+1	WNKVRTUXIGFGRT-UHFFFAOYSA-N	C6H5O	phenyloxidanylium	[O+]c1ccccc1	6-oxocyclohexa-2,4-dienylium	4-oxocyclohexa-2,5-dienylium				formula	C6H5O
chebi:59789				S-adenosyl-L-methionine zwitterion		[(3S)-3-azaniumyl-3-carboxylatopropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium	399.44500	S-adenosyl-L-methionine	MEFKEPWMEQBLKI-AIRLBKTGSA-O	C15H23N6O5S	InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1	C[S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12				formula	C15H23N6O5S
chebi:9130				sevoflurane		Sevofluran	Sevoflurane	Sevofluranum	1,1,1,3,3,3-Hexafluoro-2-(fluoromethoxy)propane	FCOC(C(F)(F)F)C(F)(F)F	1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane	C4H3F7O	DFEYYRMXOJXZRJ-UHFFFAOYSA-N	Sevoflurano	InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2	200.05480		chebi:25698		wikipedia	Sevoflurane;	;cas	28523-86-6;	;kegg	D00547	C07520;	;formula	C4H3F7O;	;patent	US3689571	DE1954268;	;beilstein	2041023;	;drugbank	DB01236
chebi:115586				2-[[4-amino-5-(3-chlorophenyl)-3-methyl-6-pyrazolo[3,4-d]pyrimidinyl]thio]-N-(2-methoxyethyl)butanamide		InChI=1S/C19H23ClN6O2S/c1-4-14(18(27)22-8-9-28-3)29-19-23-17-15(11(2)24-25-17)16(21)26(19)13-7-5-6-12(20)10-13/h5-7,10,14H,4,8-9,21H2,1-3H3,(H,22,27)	C19H23ClN6O2S	LXNUZWHEMOKYNJ-UHFFFAOYSA-N	434.945	CCC(C(=O)NCCOC)SC1=NC2=NN=C(C2=C(N1C3=CC(=CC=C3)Cl)N)C				lincs	LSM-27043;	;formula	C19H23ClN6O2S
chebi:111441				6-[4-(3,4-dimethoxyphenyl)-1,2-dihydropyrazol-3-ylidene]-3-[(4-nitrophenyl)methoxy]-1-cyclohexa-2,4-dienone		C24H21N3O6	447.441	COC1=C(C=C(C=C1)C2=CNNC2=C3C=CC(=CC3=O)OCC4=CC=C(C=C4)[N+](=O)[O-])OC	QBCCKNGUIQXHQK-UHFFFAOYSA-N	InChI=1S/C24H21N3O6/c1-31-22-10-5-16(11-23(22)32-2)20-13-25-26-24(20)19-9-8-18(12-21(19)28)33-14-15-3-6-17(7-4-15)27(29)30/h3-13,25-26H,14H2,1-2H3				lincs	LSM-22897;	;formula	C24H21N3O6
chebi:36557		chebi:21762	chebi:19420	chebi:12606		N-methylanthranilate		150.15466	CNc1ccccc1C([O-])=O	N-methylanthranilate	2-(methylamino)benzoate	WVMBPWMAQDVZCM-UHFFFAOYSA-M	C8H8NO2	N-methyl-o-aminobenzoic acid	N-Methylanthranilate	InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)/p-1		chebi:22494	chebi:63473		kegg	C03005;	;reaxys	3665603;	;formula	150.15466	C8H8NO2
chebi:129095				LSM-40646		InChI=1S/C23H31N3O5/c1-15-13-26(3)23(28)18-7-5-6-16(12-24)21(18)30-14-20-19(29-4)9-8-17(31-20)10-11-25(2)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17-,19+,20-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C	GZBXCCCGVZBCNA-UUXHPUJUSA-N	C23H31N3O5	429.510		chebi:24995		lincs	LSM-40646;	;formula	C23H31N3O5
chebi:102060				N-[(5R,6S,9R)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		KGYIFIZLZVXLPC-CEYNDMKZSA-N	501.591	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC(=CC=C3)F	C27H36FN3O5	InChI=1S/C27H36FN3O5/c1-18-13-31(14-20-7-6-8-21(28)11-20)19(2)16-36-24-12-22(29-26(32)17-34-4)9-10-23(24)27(33)30(3)15-25(18)35-5/h6-12,18-19,25H,13-17H2,1-5H3,(H,29,32)/t18-,19+,25-/m0/s1		chebi:24995		lincs	LSM-13420;	;formula	C27H36FN3O5
chebi:27041				(2S,3S)-3,4-dihydroxy-L-proline		O[C@H]1CN[C@@H]([C@@H]1O)C(O)=O	HWNGLKPRXKKTPK-YVZJFKFKSA-N	(2S,3S,4S)-3,4-dihydroxypyrrolidine-2-carboxylic acid	C5H9NO4	(2S,3S)-3,4-dihydroxy-L-proline	147.12930	InChI=1S/C5H9NO4/c7-2-1-6-3(4(2)8)5(9)10/h2-4,6-8H,1H2,(H,9,10)/t2-,3-,4+/m0/s1		chebi:83822	chebi:46701	chebi:23791		beilstein	387726;	;formula	C5H9NO4
chebi:99851				LSM-11230		VUGFGKFGZUURHO-YHGPEZAFSA-N	590.656	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	InChI=1S/C30H33F3N2O5S/c1-20-16-35(21(2)18-36)29(37)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-40-28(20)17-34(3)41(38,39)24-14-12-23(13-15-24)30(31,32)33/h4-15,20-21,28,36H,16-19H2,1-3H3/t20-,21-,28+/m0/s1	C30H33F3N2O5S		chebi:35358		lincs	LSM-11230;	;formula	C30H33F3N2O5S
chebi:39506				7-isobutyl-5-methyl-2-(1-naphthylmethyl)-3-(4-pyridyl)alloxanthine		CC(C)Cn1c2nn(Cc3cccc4ccccc34)c(-c3ccncc3)c2c(=O)n(C)c1=O	InChI=1S/C26H25N5O2/c1-17(2)15-30-24-22(25(32)29(3)26(30)33)23(19-11-13-27-14-12-19)31(28-24)16-20-9-6-8-18-7-4-5-10-21(18)20/h4-14,17H,15-16H2,1-3H3	439.50900	NNZDBCPMOOEFTE-UHFFFAOYSA-N	5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione	C26H25N5O2				pdbechem	003;	;formula	C26H25N5O2
chebi:74340				1-heptadecanoyl-sn-glycero-3-phosphocholine		LPC(17:0/0:0)	SRRQPVVYXBTRQK-XMMPIXPASA-N	LysoPC 17:0/0:0	PC 17:0/0:0	GPC(17:0)	1-margaroyl-GPC	1-Heptadecanoyl-glycero-3-phosphocholine	lysophosphatidylcholine(17:0/0:0)	PC(17:0/0:0)	LPC (17:0/0:0)	(2R)-3-(heptadecanoyloxy)-2-hydroxypropyl 2-(trimethylammonio)ethyl phosphate	1-margaroyl-GPC (17:0)	Lysophosphatidylcholine(17:0)	C25H52NO7P	LPC 17:0/0:0	509.658	InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3/t24-/m1/s1	LysoPC(17:0/0:0)	C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](O)COC(CCCCCCCCCCCCCCCC)=O	1-heptadecanoyl-sn-glycero-3-phosphocholine		chebi:72737		hmdb	HMDB12108;	;reaxys	5654737;	;formula	C25H52NO7P;	;lipid_maps_instance	LMGP01050024
chebi:129832				(2R)-2-[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		JYSCHNUNWNBHFC-DRLORSAXSA-N	InChI=1S/C27H37N3O4S/c1-21-17-30(22(2)20-31)35(32,33)27-14-13-23(12-9-15-28(3)4)16-25(27)34-26(21)19-29(5)18-24-10-7-6-8-11-24/h6-8,10-11,13-14,16,21-22,26,31H,15,17-20H2,1-5H3/t21-,22-,26+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC=CC=C3)[C@H](C)CO	499.667	C27H37N3O4S				lincs	LSM-41383;	;formula	C27H37N3O4S
chebi:126497				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-chlorobenzenesulfonamide		InChI=1S/C30H34ClN3O7S/c1-19-14-34(20(2)17-35)30(36)25-13-23(32-42(37,38)24-8-5-22(31)6-9-24)7-11-26(25)41-29(19)16-33(3)15-21-4-10-27-28(12-21)40-18-39-27/h4-13,19-20,29,32,35H,14-18H2,1-3H3/t19-,20+,29+/m1/s1	JRDUENCFVDHCHL-IKDMDFKBSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	C30H34ClN3O7S	616.127		chebi:35358		lincs	LSM-38061;	;formula	C30H34ClN3O7S
chebi:88725				DG(14:1(9Z)/20:1(11Z)/0:0)		Diacylglycerol	ICKXCACAKBBHBX-FGZNLNJOSA-N	DAG(34:2)	DAG(14:1w5/20:1w9)	DG(14:1/20:1)	Diacylglycerol(14:1w5/20:1w9)	Diglyceride	(2S)-1-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (11Z)-icos-11-enoate	Diacylglycerol(14:1n5/20:1n9)	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])O	592.934	1-Myristoleoyl-2-eicosenoyl-sn-glycerol	Diacylglycerol(14:1/20:1)	Diacylglycerol(34:2)	InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h10,12,16-17,35,38H,3-9,11,13-15,18-34H2,1-2H3/b12-10-,17-16-/t35-/m0/s1	DAG(14:1/20:1)	DAG(14:1n5/20:1n9)	C37H68O5	DG(14:1w5/20:1w9)	DG(34:2)	DG(14:1n5/20:1n9)		chebi:18035		hmdb	HMDB07050;	;pmid	20671299;	;formula	C37H68O5
chebi:102039				LSM-13399		QNPXTRYBNJAKIP-SHRQFBHGSA-N	InChI=1S/C32H42N4O4/c1-21-17-36(22(2)19-37)32(39)30-29(25-13-8-9-14-26(25)35(30)5)24-12-7-6-11-23(24)20-40-28(21)18-34(4)31(38)27-15-10-16-33(27)3/h6-9,11-14,21-22,27-28,37H,10,15-20H2,1-5H3/t21-,22-,27+,28+/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@H]4CCCN4C)C5=CC=CC=C5N2C)[C@@H](C)CO	C32H42N4O4	546.701				lincs	LSM-13399;	;formula	C32H42N4O4
chebi:101050				(2S,3S,4S)-1-[2-(dimethylamino)-1-oxoethyl]-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]-2-azetidinecarbonitrile		CN(C)CC(=O)N1[C@@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CC=CC=C3OC)CO	C22H25N3O3	InChI=1S/C22H25N3O3/c1-24(2)13-21(27)25-18(12-23)22(19(25)14-26)16-10-8-15(9-11-16)17-6-4-5-7-20(17)28-3/h4-11,18-19,22,26H,13-14H2,1-3H3/t18-,19-,22+/m1/s1	379.453	IQHJIJSRQPJLPZ-KNKQGSTJSA-N				lincs	LSM-12423;	;formula	C22H25N3O3
chebi:97726				2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid		InChI=1S/C16H21NO5/c1-17(2)9-3-4-13-11(5-9)12-6-10(7-15(19)20)21-14(8-18)16(12)22-13/h3-5,10,12,14,16,18H,6-8H2,1-2H3,(H,19,20)/t10-,12-,14-,16+/m1/s1	MUGALHVVQCOZES-AEKOTVAKSA-N	C16H21NO5	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)O	307.342				lincs	LSM-9105;	;formula	C16H21NO5
chebi:73278				poly(guanylic acid)		polyguanylic acid	Poly G	C20H26N10O15P2(C10H12N5O7P)n	guanine polynucleotide	poly(G)		chebi:15986		cas	25191-14-4;	;pmid	3771789	8647821;	;formula	C20H26N10O15P2(C10H12N5O7P)n
chebi:109716				N-[2,5-diethoxy-4-[[(2-furanylmethylamino)-sulfanylidenemethyl]amino]phenyl]-2-furancarboxamide		CCOC1=CC(=C(C=C1NC(=O)C2=CC=CO2)OCC)NC(=S)NCC3=CC=CO3	InChI=1S/C21H23N3O5S/c1-3-26-18-12-16(24-21(30)22-13-14-7-5-9-28-14)19(27-4-2)11-15(18)23-20(25)17-8-6-10-29-17/h5-12H,3-4,13H2,1-2H3,(H,23,25)(H2,22,24,30)	429.491	ODUFWGFYXBTOHL-UHFFFAOYSA-N	C21H23N3O5S				lincs	LSM-21144;	;formula	C21H23N3O5S
chebi:116064				2-methoxy-N-[(4R,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C23H35N3O7/c1-15-10-26(22(28)14-31-5)16(2)12-33-19-8-7-17(24-21(27)13-30-4)9-18(19)23(29)25(3)11-20(15)32-6/h7-9,15-16,20H,10-14H2,1-6H3,(H,24,27)/t15-,16-,20+/m1/s1	465.541	LPUASZNJMDRPQZ-QINHECLXSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	C23H35N3O7		chebi:24995		lincs	LSM-27520;	;formula	C23H35N3O7
chebi:79349				gluconapoleiferin		C12H21NO10S2	OC[C@H]1O[C@@H](SC(CC(O)CC=C)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O	2-Hydroxy-4-pentenyl glucosinolate	InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/t6?,7-,9-,10+,11-,12+/m1/s1	403.42600	ZEGLQSKFSKZGRO-IAYUFQOSSA-N	1-S-[3-hydroxy-N-(sulfooxy)hex-5-enimidoyl]-1-thio-beta-S-glucopyranose		chebi:35681	chebi:79348		kegg	C08416;	;formula	C12H21NO10S2;	;cas	19764-03-5;	;reaxys	8166838;	;knapsack	C00001477;	;pmid	18593532	24014097
chebi:119572				N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridinecarboxamide		WYRLQFCCGHRJLO-DQCZWYHMSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)C4=CC=CC=N4)[C@H](C)CO	563.667	InChI=1S/C30H33N3O6S/c1-21-18-33(22(2)20-34)40(36,37)29-15-12-24(9-8-23-10-13-25(38-4)14-11-23)17-27(29)39-28(21)19-32(3)30(35)26-7-5-6-16-31-26/h5-7,10-17,21-22,28,34H,18-20H2,1-4H3/t21-,22-,28-/m1/s1	C30H33N3O6S		chebi:25529		lincs	LSM-31019;	;formula	C30H33N3O6S
chebi:68271				jasplakinolide D		(4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-10-ethyl-4-(4-hydroxyphenyl)-8,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone	InChI=1S/C37H47BrN4O6/c1-7-29-37(47)42(6)32(19-28-27-10-8-9-11-30(27)39-34(28)38)36(46)41-31(25-12-14-26(43)15-13-25)20-33(44)48-24(5)18-22(3)16-21(2)17-23(4)35(45)40-29/h8-16,22-24,29,31-32,39,43H,7,17-20H2,1-6H3,(H,40,45)(H,41,46)/b21-16+/t22-,23-,24-,29-,31+,32+/m0/s1	C37H47BrN4O6	CC[C@@H]1NC(=O)[C@@H](C)C\\C(C)=C\\[C@H](C)C[C@H](C)OC(=O)C[C@@H](NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C1=O)c1ccc(O)cc1	WZBSTYSFQCNXMX-RDHKBRSVSA-N	723.69600		chebi:35213		reaxys	21404709;	;formula	C37H47BrN4O6;	;pmid	21241058
chebi:2304				3-O-methyl-8-prenylgalangin		8-prenyl-3-methoxy-chrysin	COc1c(oc2c(CC=C(C)C)c(O)cc(O)c2c1=O)-c1ccccc1	8-(3,3-DMA)-3-methylgalangin	8-(3,3-Dimethylallyl)-3-methylgalangin	OYPUUKBKGMMPPS-UHFFFAOYSA-N	C21H20O5	352.38050	5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-4H-1-benzopyran-4-one	InChI=1S/C21H20O5/c1-12(2)9-10-14-15(22)11-16(23)17-18(24)21(25-3)19(26-20(14)17)13-7-5-4-6-8-13/h4-9,11,22-23H,10H2,1-3H3		chebi:25401	chebi:52267		kegg	C11578;	;reaxys	1329542;	;formula	C21H20O5
chebi:27836		chebi:23873	chebi:4679	chebi:84068		dodecanal		n-dodecanal	dodecanal	n-dodecylic aldehyde	184.31840	HFJRKMMYBMWEAD-UHFFFAOYSA-N	n-dodecyl aldehyde	InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3	lauryl aldehyde	n-lauraldehyde	C12H24O	lauric aldehyde	CCCCCCCCCCCC=O	dodecanaldehyde	lauraldehyde	dodecyl aldehyde		chebi:84587	chebi:17176		wikipedia	Dodecanal;	;kegg	C02278;	;hmdb	HMDB33933;	;formula	C12H24O	184.31840;	;lipid_maps_instance	LMFA06000071;	;cas	112-54-9;	;reaxys	1703917;	;metacyc	CPD-7880;	;knapsack	C00030644;	;pmid	25577087	25204054	25182942	25598627	25420073	25340465
chebi:107991				2-(4-methoxyphenyl)-4-quinolinecarboxylic acid [2-oxo-2-(propan-2-ylamino)ethyl] ester		CC(C)NC(=O)COC(=O)C1=CC(=NC2=CC=CC=C21)C3=CC=C(C=C3)OC	DIRRMYFWNDLMPA-UHFFFAOYSA-N	378.422	C22H22N2O4	InChI=1S/C22H22N2O4/c1-14(2)23-21(25)13-28-22(26)18-12-20(15-8-10-16(27-3)11-9-15)24-19-7-5-4-6-17(18)19/h4-12,14H,13H2,1-3H3,(H,23,25)				lincs	LSM-19368;	;formula	C22H22N2O4
chebi:72355				phosphatidylethanolamine 46:2		884.2995	phosphatidylethanolamine(46:2)	PE(46:2)	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PE 46:2	C51H98NO8P		chebi:64612		formula	C51H98NO8P
chebi:5708				hexocyclium methyl sulfate		Tral (TN)	C20H33N2O.CH3O4S	Hexocyclium methylsulfate		chebi:25990		cas	115-63-9;	;kegg	D01003;	;formula	C20H33N2O.CH3O4S
chebi:125364				3-(2-chloro-10-oxido-10-phenothiazin-10-iumyl)-N,N-dimethyl-1-propanamine		C17H19ClN2OS	SUQUPCVMBMERJG-UHFFFAOYSA-N	334.865	InChI=1S/C17H19ClN2OS/c1-19(2)10-5-11-20(21)14-6-3-4-7-16(14)22-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3	CN(C)CCC[N+]1(C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)[O-]				lincs	LSM-36840;	;formula	C17H19ClN2OS
chebi:87519				beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		beta-D-GlcNAc-(1->2)-[beta-D-GlcNAc-(1->6)]-alpha-D-Man-(1->6)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	GlcNAcb1-2(GlcNAcb1-6)Mana1-6(GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	1520.39970	ZJNUAVANWGGSFB-MNCUYRTGSA-N	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	C58H97N5O41	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C58H97N5O41/c1-14(70)59-27-41(84)46(23(10-68)92-51(27)89)100-55-31(63-18(5)74)42(85)47(24(11-69)97-55)101-56-45(88)48(102-58-50(43(86)35(78)22(9-67)96-58)104-54-30(62-17(4)73)40(83)34(77)21(8-66)95-54)37(80)26(98-56)13-91-57-49(103-53-29(61-16(3)72)39(82)33(76)20(7-65)94-53)44(87)36(79)25(99-57)12-90-52-28(60-15(2)71)38(81)32(75)19(6-64)93-52/h19-58,64-69,75-89H,6-13H2,1-5H3,(H,59,70)(H,60,71)(H,61,72)(H,62,73)(H,63,74)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48+,49+,50+,51-,52-,53+,54+,55+,56+,57+,58-/m1/s1	N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine				pmid	25568069;	;formula	C58H97N5O41
chebi:7209				N-Acetylleucyl-leucyl-methioninal		401.566	RJWLAIMXRBDUMH-ULQDDVLXSA-N	N-Acetylleucyl-leucyl-methioninal	InChI=1S/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)/t15-,16-,17-/m0/s1	C19H35N3O4S	CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=O		chebi:16670		cas	110115-07-6;	;kegg	C11292;	;formula	C19H35N3O4S
chebi:114172				(2S)-2-[(4R,5S)-8-(3-cyclopentylprop-1-ynyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		CCCN(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CCC3CCCC3)[C@@H](C)CO)C	LJUASEIATGHWBE-TYBLODHISA-N	InChI=1S/C26H40N2O4S/c1-5-15-27(4)18-25-20(2)17-28(21(3)19-29)33(30,31)26-14-13-23(16-24(26)32-25)12-8-11-22-9-6-7-10-22/h13-14,16,20-22,25,29H,5-7,9-11,15,17-19H2,1-4H3/t20-,21+,25-/m1/s1	C26H40N2O4S	476.674		chebi:35618		lincs	LSM-25603;	;formula	C26H40N2O4S
chebi:35265		chebi:7333	chebi:33021		N-phospho-D-lombricine		350.16032	C6H16N4O9P2	QOYUHKALUMVCHB-SCSAIBSYSA-N	N[C@H](COP(O)(=O)OCCNC(=N)NP(O)(O)=O)C(O)=O	InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/t4-/m1/s1	O-[hydroxy(2-{[imino(phosphonoamino)methyl]amino}ethoxy)phosphoryl]-D-serine	N-Phospho-D-lombricine				kegg	C02855;	;formula	C6H16N4O9P2
chebi:58698				molybdopterin(3-)		[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])([O-])=O)O2	[(5aR,8R,9aR)-2-amino-4-oxo-6-sulfanyl-7-sulfido-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl phosphate	C10H11N5O6PS2	392.32800	HPEUEJRPDGMIMY-IFQPEPLCSA-K	molybdopterin	InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/p-3/t2-,3+,9-/m1/s1				metacyc	CPD-4;	;formula	C10H11N5O6PS2
chebi:123316				2-(5,7-dimethyl-3-phenyl-6-pyrazolo[1,5-a]pyrimidinyl)acetic acid ethyl ester		C18H19N3O2	CCOC(=O)CC1=C(N2C(=C(C=N2)C3=CC=CC=C3)N=C1C)C	309.363	InChI=1S/C18H19N3O2/c1-4-23-17(22)10-15-12(2)20-18-16(11-19-21(18)13(15)3)14-8-6-5-7-9-14/h5-9,11H,4,10H2,1-3H3	IEERSKHYYZMTDX-UHFFFAOYSA-N				lincs	LSM-34759;	;formula	C18H19N3O2
chebi:64131				NAN 190		2-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-1H-isoindole-1,3(2H)-dione	C23H27N3O3	NAN-190	SJDOMIRMMUGQQK-UHFFFAOYSA-N	393.47880	COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1	InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3	NAN190	1-(2-methoxyphenyl)-4-(4-(2-phthalimido)butyl)piperazine		chebi:82851		wikipedia	NAN-190;	;lincs	LSM-3548;	;formula	C23H27N3O3;	;cas	115388-32-4;	;pmid	8255903	2140514	22115892	18267888	8384569	9068987	7932190	9259013	10764922	8713354	7675949	17852699	1362161	9566807;	;reaxys	4273016
chebi:101929				(3S,6aR,8S,10aR)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		490.550	QICYWJCDSALLPT-VWNVYAMZSA-N	C24H34N4O7	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3C(=O)NC4=CC5=C(C=C4)OCO5)O	InChI=1S/C24H34N4O7/c1-26-6-8-27(9-7-26)23(30)11-18-3-4-19-22(35-18)14-32-13-17(29)12-28(19)24(31)25-16-2-5-20-21(10-16)34-15-33-20/h2,5,10,17-19,22,29H,3-4,6-9,11-15H2,1H3,(H,25,31)/t17-,18-,19+,22-/m0/s1				lincs	LSM-13290;	;formula	C24H34N4O7
chebi:15945		chebi:20950	chebi:12933	chebi:4134	chebi:39544		D-galactono-1,5-lactone		PHOQVHQSTUBQQK-MGCNEYSASA-N	C6H10O6	D-Galactono-8-lactone	OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O	D-galactonic acid delta-lactone	D-Galactono-1,5-lactone	InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4+,5-/m1/s1	D-galactono-1,5-lactone	178.14000	D-Galactonolactone		chebi:74105	chebi:24150		pdbechem	149;	;kegg	C15483	C02669;	;formula	C6H10O6;	;cas	15892-28-1;	;drugbank	DB01885;	;pmid	5152120
chebi:123152				N-(5-acetyl-2-phenyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzamide		CC(=O)C1=C(NC(=NC1=S)C2=CC=CC=C2)NC(=O)C3=CC=CC=C3	C19H15N3O2S	InChI=1S/C19H15N3O2S/c1-12(23)15-17(21-18(24)14-10-6-3-7-11-14)20-16(22-19(15)25)13-8-4-2-5-9-13/h2-11H,1H3,(H2,20,21,22,24,25)	RKNWDNVKVPSWCW-UHFFFAOYSA-N	349.408		chebi:22702		lincs	LSM-34594;	;formula	C19H15N3O2S
chebi:70629				2-Hydroxy-3,4,6,9-tetramethoxydibenzofuran		InChI=1S/C16H16O6/c1-18-10-5-6-11(19-2)15-12(10)8-7-9(17)14(20-3)16(21-4)13(8)22-15/h5-7,17H,1-4H3	COc1ccc(OC)c2c1oc1c(OC)c(OC)c(O)cc21	304.29460	UKLAPCYGHOYTBR-UHFFFAOYSA-N	C16H16O6				formula	C16H16O6
chebi:79989				GW 6471		C35H36F3N3O5	InChI=1S/C35H36F3N3O5/c1-4-44-34(43)39-22-29(40-23(2)20-32(42)26-12-14-28(15-13-26)35(36,37)38)21-25-10-16-30(17-11-25)45-19-18-31-24(3)46-33(41-31)27-8-6-5-7-9-27/h5-17,20,29,40H,4,18-19,21-22H2,1-3H3,(H,39,43)/b23-20-/t29-/m0/s1	635.67260	CCOC(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)N\\C(C)=C/C(=O)c1ccc(cc1)C(F)(F)F	UEPVEQWUZJXOKB-DYQICHDWSA-N				cas	436159-64-7;	;kegg	C15620;	;formula	C35H36F3N3O5
chebi:86099				1-[(9Z,12Z)-octadecadienoyl]-2-hexadecanoyl-sn-glycero-3-phosphocholine		1-Linoleoyl-2-palmitoyl-sn-glycero-3-phosphocholine	(2R)-2-(hexadecanoyloxy)-3-{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(18:2(9Z,12Z)/16:0)	758.06030	Phosphatidylcholine(18:2n6/16:0)	PC(18:2/16:0)	Phosphatidylcholine(18:2/16:0)	C42H80NO8P	PC(18:2w6/16:0)	GPCho(18:2/16:0)	Phosphatidylcholine(18:2w6/16:0)	PC(18:2n6/16:0)	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C	GPCho(18:2n6/16:0)	GPCho(18:2w6/16:0)	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14-,21-20-/t40-/m1/s1	FWMYJLDHIVCJCT-ZTIMHPMXSA-N		chebi:64516		hmdb	HMDB08133;	;formula	C42H80NO8P;	;lipid_maps_instance	LMGP01010932
chebi:123953				(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	InChI=1S/C30H46N4O4/c1-22-18-34(23(2)21-35)30(36)27-17-26(32(4)5)10-11-28(27)38-24(3)9-7-8-16-37-29(22)20-33(6)19-25-12-14-31-15-13-25/h10-15,17,22-24,29,35H,7-9,16,18-21H2,1-6H3/t22-,23-,24+,29+/m1/s1	ZQLCRBSTGDSWQO-CHCBTGSZSA-N	C30H46N4O4	526.712		chebi:24995		lincs	LSM-35395;	;formula	C30H46N4O4
chebi:118186				1-(1,3-benzodioxol-5-yl)-3-[(2S,3S,6R)-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		446.501	JOZKTRAUEBYZEE-FUHIMQAGSA-N	CN(C)CC1=CN(N=N1)CC[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	C21H30N6O5	InChI=1S/C21H30N6O5/c1-26(2)10-15-11-27(25-24-15)8-7-16-4-5-17(20(12-28)32-16)23-21(29)22-14-3-6-18-19(9-14)31-13-30-18/h3,6,9,11,16-17,20,28H,4-5,7-8,10,12-13H2,1-2H3,(H2,22,23,29)/t16-,17+,20-/m1/s1				lincs	LSM-29635;	;formula	C21H30N6O5
chebi:57936				N-acetyl-L-gamma-glutamyl phosphate(3-)		266.12200	C7H9NO8P	N-acetyl-L-gamma-glutamyl phosphate trianion	(2S)-2-acetamido-5-oxo-5-(phosphonatooxy)pentanoate	InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/p-3/t5-/m0/s1	FCVIHFVSXHOPSW-YFKPBYRVSA-K	CC(=O)N[C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O		chebi:59874		formula	C7H9NO8P
chebi:109524				1-(2-fluorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea		C15H10F2N4OS	332.330	InChI=1S/C15H10F2N4OS/c16-10-6-2-1-5-9(10)13-20-21-15(23-13)19-14(22)18-12-8-4-3-7-11(12)17/h1-8H,(H2,18,19,21,22)	QOQYBMYMROZNFU-UHFFFAOYSA-N	C1=CC=C(C(=C1)C2=NN=C(S2)NC(=O)NC3=CC=CC=C3F)F				lincs	LSM-20922;	;formula	C15H10F2N4OS
chebi:78965				ascr#27		InChI=1S/C22H40O6/c1-17(27-22-20(24)16-19(23)18(2)28-22)14-12-10-8-6-4-3-5-7-9-11-13-15-21(25)26/h13,15,17-20,22-24H,3-12,14,16H2,1-2H3,(H,25,26)/b15-13+/t17-,18+,19-,20-,22-/m1/s1	(2E,15R)-15-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]hexadec-2-enoic acid	PHSQDXKUQRUWOG-PXMSNCRXSA-N	400.54940	C22H40O6	15R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-hexadecenoic acid	C[C@H](CCCCCCCCCCC\\C=C\\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O				cas	1355681-69-4;	;smid	ascr%2327%0D;	;pmid	22239548;	;formula	C22H40O6;	;reaxys	22233445
chebi:32713				L-tryptophanyl radical cation		C11H12N2O2	L-tryptophan cation radical	L-tryptophanyl cation radical	N[C@@H](CC1=C[NH+]c2ccccc12)C(O)=O	HVGYHDAURCWJGF-VIFPVBQESA-N	L-tryptophan(.1+)	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/q+1/t9-/m0/s1	3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-1-ium-1-yl	L-tryptophan radical cation	204.22526		chebi:32729		beilstein	6338890	6420752;	;formula	C11H12N2O2
chebi:128039				(6S,7S,8R)-8-(hydroxymethyl)-7-[4-(4-methoxyphenyl)phenyl]-4-(phenylmethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		428.524	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)CC5=CC=CC=C5	XSDFHOHDMKHWQT-OBDYRVMHSA-N	InChI=1S/C27H28N2O3/c1-32-23-13-11-21(12-14-23)20-7-9-22(10-8-20)27-24-16-28(15-19-5-3-2-4-6-19)17-26(31)29(24)25(27)18-30/h2-14,24-25,27,30H,15-18H2,1H3/t24-,25+,27+/m1/s1	C27H28N2O3				lincs	LSM-39595;	;formula	C27H28N2O3
chebi:112190				LSM-23602		RVSHAXBUAZBZIX-UHFFFAOYSA-N	427.499	InChI=1S/C25H25N5O2/c1-4-32-15-7-14-29-17(3)26-23-21(25(29)31)22-24(28-20-9-6-5-8-19(20)27-22)30(23)18-12-10-16(2)11-13-18/h5-6,8-13H,4,7,14-15H2,1-3H3	C25H25N5O2	CCOCCCN1C(=NC2=C(C1=O)C3=NC4=CC=CC=C4N=C3N2C5=CC=C(C=C5)C)C				lincs	LSM-23602;	;formula	C25H25N5O2
chebi:39049				2,2'-[(2-amino-2-oxoethyl)imino]diacetate(1-)		189.14614	NC(=O)CN(CC(O)=O)CC([O-])=O	hydrogen 2,2'-[(2-amino-2-oxoethyl)imino]diacetate	QZTKDVCDBIDYMD-UHFFFAOYSA-M	[(2-amino-2-oxoethyl)(carboxymethyl)amino]acetate	InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)/p-1	C6H9N2O5				gmelin	328663;	;formula	C6H9N2O5
chebi:27978		chebi:19888	chebi:1385		3,4-dihydroxyphenylacetaldehyde		3,4-dihydroxyphenylacetaldehyde	InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2	[H]C(=O)Cc1ccc(O)c(O)c1	IADQVXRMSNIUEL-UHFFFAOYSA-N	2-(3,4-dihydroxyphenyl)ethanal	(3,4-dihydroxyphenyl)acetaldehyde	C8H8O3	DOPAL	152.14730	3,4-Dihydroxyphenylacetaldehyde	Protocatechuatealdehyde		chebi:73359	chebi:25973		cas	5707-55-1;	;kegg	C04043;	;pmid	17379813	12729575	14556942	19537779;	;formula	C8H8O3;	;reaxys	1941234
chebi:67641				(-)-(7''S,8''S)-4'',5,7-trihydroxy-3',5'-dimethoxy-4',8''-oxyflavonolignan-7'',9''-diol		XWGDMVNWFZRSNF-ZCYQVOJMSA-N	InChI=1S/C26H24O10/c1-33-21-7-14(19-11-18(31)24-17(30)9-16(29)10-20(24)35-19)8-22(34-2)26(21)36-23(12-27)25(32)13-3-5-15(28)6-4-13/h3-11,23,25,27-30,32H,12H2,1-2H3/t23-,25-/m0/s1	2-(4-{[(1S,2S)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-4-one	496.46280	C26H24O10	COc1cc(cc(OC)c1O[C@@H](CO)[C@@H](O)c1ccc(O)cc1)-c1cc(=O)c2c(O)cc(O)cc2o1		chebi:15734	chebi:35681	chebi:51681		pmid	21469695;	;formula	C26H24O10;	;reaxys	21559779
chebi:4381				Delcosine		C24H39NO7	BMZNJVXOLCBDPZ-AXCJZLSHSA-N	InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)27)24(29,20(23)25)19(32-4)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20?,21+,22-,23+,24-/m1/s1	Delcosine	CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14	453.570				cas	545-56-2;	;kegg	C08676;	;knapsack	C00001632;	;formula	C24H39NO7
chebi:109174				LSM-20571		JCNVZAFLBLCELF-UHFFFAOYSA-N	InChI=1S/C17H21NO3/c1-17(2)8-15(19)14(16(20)9-17)11-18-10-12-4-6-13(21-3)7-5-12/h4-7,11,14H,8-10H2,1-3H3	C17H21NO3	287.354	CC1(CC(=O)C(C(=O)C1)C=NCC2=CC=C(C=C2)OC)C		chebi:51683		lincs	LSM-20571;	;formula	C17H21NO3
chebi:95251				N-[3-(4-methyl-1-piperazinyl)-1,4-dioxo-2-naphthalenyl]benzenesulfonamide		CN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CC=C4	RMPULVLSYIHHQO-UHFFFAOYSA-N	411.476	InChI=1S/C21H21N3O4S/c1-23-11-13-24(14-12-23)19-18(22-29(27,28)15-7-3-2-4-8-15)20(25)16-9-5-6-10-17(16)21(19)26/h2-10,22H,11-14H2,1H3	C21H21N3O4S		chebi:35358	chebi:132142		lincs	LSM-6574;	;formula	C21H21N3O4S
chebi:35575				dialkenyl ketone		dialkenyl ketones		chebi:17087		formula	
chebi:118018				N-[(2R,3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide		InChI=1S/C17H23FN2O4/c1-20(2)16(22)9-13-7-8-14(15(10-21)24-13)19-17(23)11-3-5-12(18)6-4-11/h3-6,13-15,21H,7-10H2,1-2H3,(H,19,23)/t13-,14-,15-/m0/s1	338.375	CN(C)C(=O)C[C@@H]1CC[C@@H]([C@@H](O1)CO)NC(=O)C2=CC=C(C=C2)F	OYAPENMSDPHQGH-KKUMJFAQSA-N	C17H23FN2O4				lincs	LSM-29467;	;formula	C17H23FN2O4
chebi:125734				(2S)-2-[(4S,5S)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		QSEJYNGOCYTBNI-ISJBWFOZSA-N	C27H37N3O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO	InChI=1S/C27H37N3O4S/c1-20-16-30(21(2)19-31)35(32,33)27-13-12-23(22-9-5-4-6-10-22)15-25(27)34-26(20)18-29(3)17-24-11-7-8-14-28-24/h7-9,11-15,20-21,26,31H,4-6,10,16-19H2,1-3H3/t20-,21-,26+/m0/s1	499.667				lincs	LSM-37303;	;formula	C27H37N3O4S
chebi:97122				(3R,6aS,8R,10aS)-N-(3-chlorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C26H32ClN3O5	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)NC4=CC(=CC=C4)Cl)O	InChI=1S/C26H32ClN3O5/c1-17(18-6-3-2-4-7-18)28-25(32)13-22-10-11-23-24(35-22)16-34-15-21(31)14-30(23)26(33)29-20-9-5-8-19(27)12-20/h2-9,12,17,21-24,31H,10-11,13-16H2,1H3,(H,28,32)(H,29,33)/t17-,21+,22+,23-,24+/m0/s1	502.003	QYSMODXJNCJWNA-JYZZCPHSSA-N				lincs	LSM-8501;	;formula	C26H32ClN3O5
chebi:110916				(3S,9S,10S)-16-amino-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		XRGBJGDCXQTJDT-GRXQJBFDSA-N	C22H37N3O4	407.548	InChI=1S/C22H37N3O4/c1-15-13-25(16(2)14-26)22(27)19-11-18(23)8-9-20(19)29-17(3)7-5-6-10-28-21(15)12-24-4/h8-9,11,15-17,21,24,26H,5-7,10,12-14,23H2,1-4H3/t15-,16+,17-,21+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-22360;	;formula	C22H37N3O4
chebi:92908				6-(3,5-dimethyl-4-isoxazolyl)-N-[(3-methyl-2-thiophenyl)methyl]-4-quinazolinamine		350.439	C19H18N4OS	CC1=C(SC=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=C(ON=C4C)C	InChI=1S/C19H18N4OS/c1-11-6-7-25-17(11)9-20-19-15-8-14(4-5-16(15)21-10-22-19)18-12(2)23-24-13(18)3/h4-8,10H,9H2,1-3H3,(H,20,21,22)	YSAGHWABSVWJSK-UHFFFAOYSA-N				lincs	LSM-3154;	;formula	C19H18N4OS
chebi:111240				2-[[3-[(2-ethoxy-2-oxoethyl)thio]-5-oxo-2H-1,2,4-triazin-6-yl]amino]acetic acid butyl ester		InChI=1S/C13H20N4O5S/c1-3-5-6-22-9(18)7-14-11-12(20)15-13(17-16-11)23-8-10(19)21-4-2/h3-8H2,1-2H3,(H,14,16)(H,15,17,20)	344.388	C13H20N4O5S	KQVIFQDYXITVCY-UHFFFAOYSA-N	CCCCOC(=O)CNC1=NNC(=NC1=O)SCC(=O)OCC		chebi:46874		lincs	LSM-22696;	;formula	C13H20N4O5S
chebi:48007				N-[(E)-4-aminobutylidene]propane-1,3-diamine		N-[(1E)-4-aminobutylidene]propane-1,3-diamine	143.23010	NCCC\\C=N\\CCCN	C7H17N3	InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/b10-6+	YAVLYBVKPXLZEQ-UXBLZVDNSA-N	Dehydrospermidine		chebi:24783		kegg	C15853;	;formula	C7H17N3
chebi:124773				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		C24H31Cl2N3O5S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	544.493	InChI=1S/C24H31Cl2N3O5S/c1-15-11-29(16(2)14-30)24(31)19-10-18(27-35(4,32)33)6-8-22(19)34-23(15)13-28(3)12-17-5-7-20(25)21(26)9-17/h5-10,15-16,23,27,30H,11-14H2,1-4H3/t15-,16+,23+/m0/s1	NAVYBLYKXLXMDF-NXHTTZLHSA-N		chebi:35358		lincs	LSM-36215;	;formula	C24H31Cl2N3O5S
chebi:108802				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		C32H44N4O7	InChI=1S/C32H44N4O7/c1-22-17-36(23(2)20-37)32(39)16-25-15-26(33-31(38)8-9-35-10-12-40-13-11-35)5-7-27(25)43-30(22)19-34(3)18-24-4-6-28-29(14-24)42-21-41-28/h4-7,14-15,22-23,30,37H,8-13,16-21H2,1-3H3,(H,33,38)/t22-,23-,30+/m1/s1	NYPOLWMMHTZHKU-JWUQWVJQSA-N	596.716	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO				lincs	LSM-20201;	;formula	C32H44N4O7
chebi:92177				4-(phenylmethyl)-1-(4-thieno[2,3-d]pyrimidinyl)-4-piperidinol		325.430	InChI=1S/C18H19N3OS/c22-18(12-14-4-2-1-3-5-14)7-9-21(10-8-18)16-15-6-11-23-17(15)20-13-19-16/h1-6,11,13,22H,7-10,12H2	SOKCYWHWFCNYGV-UHFFFAOYSA-N	C18H19N3OS	C1CN(CCC1(CC2=CC=CC=C2)O)C3=C4C=CSC4=NC=N3				lincs	LSM-2210;	;formula	C18H19N3OS
chebi:90949				osimertinib(1+)		C28H34N7O2	500.616	osimertinib cation	InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)/p+1	CN1C=2C(C(C3=NC(NC4=C(OC)C=C(C(=C4)NC(C=C)=O)N(CCN(C)C)C)=NC=C3)=C1)=CC=CC2.[H+]	DUYJMQONPNNFPI-UHFFFAOYSA-O				formula	C28H34N7O2
chebi:87248				ethyl glucuronide		C8H14O7	ethyl beta-D-glucopyranosiduronic acid	CCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	222.19260	IWJBVMJWSPZNJH-UQGZVRACSA-N	InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1		chebi:15341		cas	17685-04-0;	;hmdb	HMDB10325;	;pmid	24023812;	;formula	C8H14O7;	;reaxys	1247465
chebi:30698				tetrachloro(oxo)molybdenum		tetrachloridooxidomolybdenum	InChI=1S/4ClH.Mo.O/h4*1H;;/q;;;;+4;/p-4	Cl4MoO	253.75020	MoCl4O	O=MoCl4	Cl[Mo](Cl)(Cl)(Cl)=O	tetrachloridooxidomolybdenum(VI)	tetrachlorooxomolybdenum	UYEGPKGLVUUIGD-UHFFFAOYSA-J	[MoCl4O]				gmelin	82276;	;molbase	1524;	;formula	Cl4MoO
chebi:59034				alpha-D-Man-(1->6)-[alpha-D-Man-(1->3)]-[beta-D-Xyl-(1->4)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc		untreated PHA N-glycan	alpha-L-Fucp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[alpha-D-Xylp-(1->2)]-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc	1189.07790	C45H76N2O34	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-[alpha-D-xylopyranosyl-(1->2)]-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-alpha-D-glucopyranose	alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->3)]-[beta-D-Xylp-(1->4)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc	Fucp-(1->3)-Manp-(1->3)-[Manp-(1->6)]-[Xylp-(1->2)]-Manp-(1->4)-GlcpNAc-(1->4)-GlcpNAc	InChI=1S/C45H76N2O34/c1-10-21(55)27(61)32(66)43(71-10)79-36-20(47-12(3)53)39(68)72-17(7-51)35(36)78-40-19(46-11(2)52)26(60)34(16(6-50)75-40)77-45-38(81-42-30(64)22(56)13(54)8-69-42)37(80-44-33(67)29(63)24(58)15(5-49)74-44)25(59)18(76-45)9-70-41-31(65)28(62)23(57)14(4-48)73-41/h10,13-45,48-51,54-68H,4-9H2,1-3H3,(H,46,52)(H,47,53)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-/m0/s1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	PHA N-glycan	Hev b 2 oligosaccharide	untreated phytohemagglutinin N-glycan	alpha-L-Fuc-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-[alpha-D-Xyl-(1->2)]-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-D-GlcNAc	alpha-Man-(1->6)-[alpha-Man-(1->3)]-[beta-Xyl-(1-4)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc	UDCWMKJVKMPGDB-KWQUQPGISA-N	alpha-L-fucopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-[alpha-D-xylopyranosyl-(1->2)]-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose				pmid	12372996	19285013;	;formula	C45H76N2O34
chebi:76454				(R)-3-hydroxystearoyl-CoA		(R)-3-hydroxyoctadecanoyl-CoA	CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	WZMAIEGYXCOYSH-MKPUJKMASA-N	InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27-,28-,32-,33-,34+,38-/m1/s1	1049.99500	(R)-3-hydroxystearoyl-coenzyme A	C39H70N7O18P3S	(R)-3-hydroxyoctadecanoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxyoctadecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:15456	chebi:20060	chebi:85348	chebi:33184		metacyc	CPD-10261;	;formula	C39H70N7O18P3S
chebi:82876				N-acyltetradecasphing-4-enine		N-acyltetradecasphing-4-enine	CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC([*])=O	N-acyltetradecasphingosine	C15H28NO3R	C14:1-ceramide		chebi:17761		formula	C15H28NO3R
chebi:107568				1-(1-adamantyl)-3-[8-[[1-(2-furanylmethyl)-5-tetrazolyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]urea		InChI=1S/C25H35N7O2/c33-24(27-25-11-16-6-17(12-25)8-18(7-16)13-25)26-19-9-20-3-4-21(10-19)31(20)15-23-28-29-30-32(23)14-22-2-1-5-34-22/h1-2,5,16-21H,3-4,6-15H2,(H2,26,27,33)	465.592	BDXFAAMOJLRGLA-UHFFFAOYSA-N	C25H35N7O2	C1CC2CC(CC1N2CC3=NN=NN3CC4=CC=CO4)NC(=O)NC56CC7CC(C5)CC(C7)C6				lincs	LSM-18924;	;formula	C25H35N7O2
chebi:63075				diammonium L-tartrate		(R)-2,3-Dihydroxybutanedioic acid diammonium salt	InChI=1S/C4H6O6.2H3N/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);2*1H3/t1-,2-;;/m1../s1	C4H12N2O6	ammonium tartrate dibasic	Ammonium d-tartrate	L-(+)-tartaric acid diammonium salt	diammonium tartrate	[NH4+].[NH4+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O	Diammonium L-(+)-tartrate	NGPGDYLVALNKEG-OLXYHTOASA-N	184.14790	diammonium (2R,3R)-2,3-dihydroxysuccinate	L-Tartaric acid, ammonium salt				cas	3164-29-2;	;reaxys	16699195;	;formula	C4H12N2O6
chebi:110946				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C31H45N3O7S	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)42(5,38)39/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23+,24-,29-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	XPIAMQJKSFNCJS-CDLOMYRSSA-N	603.772		chebi:24995		lincs	LSM-22390;	;formula	C31H45N3O7S
chebi:117568				2-[(1R,3S,4aS,9aR)-6-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)O	FNDPGVQZUOXHHT-JGBZDWQXSA-N	427.405	InChI=1S/C22H21NO8/c24-9-19-21-15(7-13(30-19)8-20(25)26)14-6-12(2-4-16(14)31-21)23-22(27)11-1-3-17-18(5-11)29-10-28-17/h1-6,13,15,19,21,24H,7-10H2,(H,23,27)(H,25,26)/t13-,15-,19+,21+/m0/s1	C22H21NO8				lincs	LSM-29017;	;formula	C22H21NO8
chebi:31648				(E)-geranyl formate		Geraniol formate	FQMZVFJYMPNUCT-YRNVUSSQSA-N	Geranyl formate	trans-3,7-Dimethyl-2,6-octadien-1-yl methanoate	C11H18O2	[H]C(=O)OC\\C=C(/C)CCC=C(C)C	Neryl formate	trans-3,7-Dimethyl-2,6-octadien-1-yl formate	(2E)-3,7-dimethylocta-2,6-dien-1-yl formate	InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7+	(2E)-3,7-dimethyl-2,6-octadien-1-ol, 1-formate	Formic acid, geraniol ester	Geranyl methanoate	182.25940		chebi:52343		cas	105-86-2;	;kegg	C12294;	;hmdb	HMDB35156;	;formula	C11H18O2;	;beilstein	1724191;	;reaxys	1724191;	;pmid	23027699	21644162	20939374	20086122	22287404
chebi:122872				2-[(1R,3R,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5CC5	ZRCRXWGBTMXJDJ-GUBFDYSESA-N	InChI=1S/C24H33N3O5/c28-13-21-23-19(10-17(31-21)11-22(29)25-12-14-5-6-14)18-9-16(7-8-20(18)32-23)27-24(30)26-15-3-1-2-4-15/h7-9,14-15,17,19,21,23,28H,1-6,10-13H2,(H,25,29)(H2,26,27,30)/t17-,19+,21-,23-/m1/s1	443.537	C24H33N3O5				lincs	LSM-34315;	;formula	C24H33N3O5
chebi:81124				sec-o-Glucosylhamaudol		InChI=1S/C21H26O10/c1-8-4-10(23)15-12(28-8)6-11-9(16(15)24)5-14(21(2,3)31-11)30-20-19(27)18(26)17(25)13(7-22)29-20/h4,6,13-14,17-20,22,24-27H,5,7H2,1-3H3/t13-,14+,17-,18+,19-,20+/m1/s1	438.42510	C21H26O10	QVUPQEXKTXSMKX-JJDILSOYSA-N	Cc1cc(=O)c2c(O)c3C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)Oc3cc2o1				kegg	C17484;	;formula	C21H26O10
chebi:119640				N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridinecarboxamide		InChI=1S/C21H25BrN4O4/c1-13-10-26(14(2)12-27)20(28)16-8-15(22)9-24-19(16)30-18(13)11-25(3)21(29)17-6-4-5-7-23-17/h4-9,13-14,18,27H,10-12H2,1-3H3/t13-,14-,18+/m0/s1	C21H25BrN4O4	477.352	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC=CC=N3)Br)[C@@H](C)CO	GYAQMILCNYFRMN-SUNYJGFJSA-N		chebi:25529		lincs	LSM-31086;	;formula	C21H25BrN4O4
chebi:115490				2-[[2-(6-oxo-1-cyclohexa-2,4-dienylidene)-3H-1,3,4-oxadiazol-5-yl]thio]acetic acid (2,6-dimethylphenyl) ester		InChI=1S/C18H16N2O4S/c1-11-6-5-7-12(2)16(11)23-15(22)10-25-18-20-19-17(24-18)13-8-3-4-9-14(13)21/h3-9,19H,10H2,1-2H3	C18H16N2O4S	XOZKWYXHOUWHBD-UHFFFAOYSA-N	356.397	CC1=C(C(=CC=C1)C)OC(=O)CSC2=NNC(=C3C=CC=CC3=O)O2		chebi:36054		lincs	LSM-26947;	;formula	C18H16N2O4S
chebi:49805		chebi:49803	chebi:37446		[5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrinato]copper(II)		InChI=1S/C44H36N8.Cu/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;/h5-28H,1-4H3;/q2*+2	[5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrinato]copper(4+)	CuTMPyP4	copper(II) meso-tetra(N-methyl-4-pyridyl)porphyrin	CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PORPHYRIN	IWBZPROSINYBFE-UHFFFAOYSA-N	C44H36CuN8	C[n+]1ccc(cc1)C1=C2C=CC3=[N]2[Cu]24n5c1ccc5C(c1cc[n+](C)cc1)=C1C=CC(C(c5cc[n+](C)cc5)=c5ccc(=C3c3cc[n+](C)cc3)n25)=[N]41	[5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrinato]copper(II)	740.35656				pdbechem	PCU;	;gmelin	1108878;	;formula	740.35656	C44H36CuN8
chebi:132949				2-(8-[3]-ladderane-octanyl)-sn-glycerol		C1CC2C1C3C2C4C3CCC(C4)CCCCCCCCO[C@](CO)(CO)[H]	C20-[3]-ladderane monoether	364.563	2-(8-(tetracyclo[6.4.0.0(2,7).0(3,6)]dodec-10-yl)octan-1-yl)-sn-glycerol	C23H40O3	GJFCEMOCWVYDKT-UHFFFAOYSA-N	InChI=1S/C23H40O3/c24-14-17(15-25)26-12-6-4-2-1-3-5-7-16-8-9-20-21(13-16)23-19-11-10-18(19)22(20)23/h16-25H,1-15H2		chebi:64611		formula	C23H40O3;	;lipid_maps_instance	LMGL01020026
chebi:45619				(R)-monothioglycerol		OC[C@@H](O)CS	(R)-(-)-2,3-dihydroxypropane-1-thiol	108.15900	R-(-)-3-mercapto-1,2-propanediol	(2R)-3-sulfanylpropane-1,2-diol	(-)-(R)-3-mercapto-1,2-propanediol	InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2/t3-/m1/s1	(R)-3-mercaptopropane-1,2-diol	D-1-thioglycerol	PJUIMOJAAPLTRJ-GSVOUGTGSA-N	C3H8O2S		chebi:74537		drugbank	DB03864;	;pdbechem	SGM;	;reaxys	6711023;	;formula	C3H8O2S;	;pdb	1QFM
chebi:20675				5beta-spirostan		[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])O[C@]5(CCC(C)CO5)[C@@H](C)[C@]34[H])[C@]1([H])CC2	400.63706	5beta-spirostan	C27H44O2	InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17?,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1	INLFWQCRAJUDCR-XPCNEENDSA-N		chebi:26745		formula	C27H44O2
chebi:72370				phosphatidylserine 44:0-OH(1-)		PS 44:0-OH	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	919.2841	PS(44:0-OH)	phosphatidylserine(44:0-OH)	C50H97NO11P		chebi:57262		formula	C50H97NO11P
chebi:86883				lignin cw compound-51		344.12598835999995	CC(C1=CC=C(C=C1)OCC(C2=CC(=C(C(=C2)OC)OC)OC)=O)=O	C19H20O6	InChI=1S/C19H20O6/c1-12(20)13-5-7-15(8-6-13)25-11-16(21)14-9-17(22-2)19(24-4)18(10-14)23-3/h5-10H,11H2,1-4H3	QRPJKGUOCZYYNG-UHFFFAOYSA-N		chebi:76224		formula	C19H20O6
chebi:5356				Ginkgolide B		SQOJOAFXDQDRGF-NNGCZKEZSA-N	C20H24O10	424.399	Ginkgolide B	InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17?,18?,19-,20-/m1/s1	C[C@@H]1C(=O)O[C@H]2C(O)C34[C@H]5C[C@@H](C(C)(C)C)C33C(O)C(=O)O[C@H]3O[C@@]4(C(=O)O5)[C@@]12O		chebi:49193		cas	15291-77-7;	;kegg	C07602;	;formula	C20H24O10
chebi:106103				1-[[(4S,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)C(=O)NC3=CC=CC=C3OC)[C@@H](C)CO	HYQDYNVKVXEYDN-QYWGDWMGSA-N	InChI=1S/C23H30BrN3O6S/c1-15-12-27(16(2)14-28)34(30,31)22-10-9-17(24)11-20(22)33-21(15)13-26(3)23(29)25-18-7-5-6-8-19(18)32-4/h5-11,15-16,21,28H,12-14H2,1-4H3,(H,25,29)/t15-,16-,21-/m0/s1	C23H30BrN3O6S	556.471				lincs	LSM-17464;	;formula	C23H30BrN3O6S
chebi:68721				mollicellin F		BUWVABSQGVRXOI-UHFFFAOYSA-N	InChI=1S/C21H17ClO8/c1-7-12-17(9(6-23)14(25)13(7)22)28-16-8(2)11-10(24)5-21(3,4)30-18(11)15(26)19(16)29-20(12)27/h6,25-26H,5H2,1-4H3	432.80800	C21H17ClO8	Cc1c(Cl)c(O)c(C=O)c2Oc3c(C)c4C(=O)CC(C)(C)Oc4c(O)c3OC(=O)c12	9-chloro-8,13-dihydroxy-2,2,5,10-tetramethyl-4,11-dioxo-3,4-dihydro-2H,11H-chromeno[6,7-b][1,4]benzodioxepine-7-carbaldehyde		chebi:17478	chebi:75939		chemspider	134713;	;formula	C21H17ClO8;	;cas	68455-12-9;	;hmdb	HMDB33338;	;pmid	19663417;	;reaxys	19895970
chebi:69947				Dolabellane analog-7		302.45100	C20H30O2	InChI=1S/C20H30O2/c1-13(2)15-11-17(21)19(4)12-18-20(5,22-18)10-6-7-14(3)8-9-16(15)19/h7,15-16,18H,1,6,8-12H2,2-5H3/b14-7+/t15-,16+,18+,19-,20+/m1/s1	[H][C@]12C[C@@]3(C)C(=O)C[C@H](C(C)=C)[C@]3([H])CCC(C)=CCC[C@]1(C)O2	GUSAEAVUMKCIQK-KCAVMMMUSA-N	(1aS,7aS,8S,10aR,11aS)-8-Isopropenyl-1a,5,10a-trimethyl-2,3,6,7,7a,8,9,10a,11,11a-decahydrocyclopenta[4,5]cycloundeca[1,2-b]oxiren-10(1aH)-one		chebi:17087		pmid	21190330;	;formula	C20H30O2
chebi:8198				trans-piceid		trans-resveratrol 3-beta-glucoside	3,4,5-Trihydroxystilbene-3-beta-monoglucoside	3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl beta-D-glucopyranoside	InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1	trans-resveratrol 3-O-beta-D-glucoside	HSTZMXCBWJGKHG-CUYWLFDKSA-N	Polydatin	Piceid	trans-resveratrol 3-beta-D-glucoside	OC[C@H]1O[C@@H](Oc2cc(O)cc(\\C=C\\c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	C20H22O8	390.38390	3,4',5-trihydroxystilbene-3-beta-D-glucoside		chebi:22798		kegg	C10275;	;formula	C20H22O8;	;lipid_maps_instance	LMPK13090012;	;cas	27208-80-6;	;pmid	24262561	23637874	23833942	23499836	23980421	23241098	23566471	23137955	23431240	22956122	23742076	23646479	24020412	24138806	23342161	23788185	23862567	23945645;	;knapsack	C00002896;	;reaxys	54837
chebi:130425				(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C31H45Cl2N3O4	594.614	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC(=C(C=C3)Cl)Cl	HDXBPNDJZFTSGZ-GDCCIXDYSA-N	InChI=1S/C31H45Cl2N3O4/c1-21-17-36(22(2)20-37)31(38)26-16-25(34(4)5)11-13-29(26)40-23(3)9-7-8-14-39-30(21)19-35(6)18-24-10-12-27(32)28(33)15-24/h10-13,15-16,21-23,30,37H,7-9,14,17-20H2,1-6H3/t21-,22-,23-,30+/m0/s1		chebi:24995		lincs	LSM-41974;	;formula	C31H45Cl2N3O4
chebi:97634				2-[(1R,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide		MZNDQAVBBCTOIA-TUTLFNSSSA-N	InChI=1S/C26H26FN3O6S/c27-17-3-6-20(7-4-17)37(33,34)30-18-5-8-23-21(10-18)22-11-19(35-24(15-31)26(22)36-23)12-25(32)29-14-16-2-1-9-28-13-16/h1-10,13,19,22,24,26,30-31H,11-12,14-15H2,(H,29,32)/t19-,22-,24+,26+/m0/s1	C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CN=CC=C5	527.567	C26H26FN3O6S		chebi:35358		lincs	LSM-9013;	;formula	C26H26FN3O6S
chebi:15525		chebi:14397	chebi:7898	chebi:24543	chebi:14732		palmitoyl-CoA		3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(hexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)	Palmitoyl-CoA	Palmitoyl coenzyme A	Hexadecanoyl-CoA	CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	Coenzyme A, S-hexadecanoate	MNBKLUUYKPBKDU-BBECNAHFSA-N	InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1	C37H66N7O17P3S	1005.94420	S-Palmitoylcoenzyme A		chebi:33184	chebi:76194	chebi:85348		cas	1763-10-6;	;beilstein	78534;	;kegg	C00154;	;knapsack	C00007462;	;formula	C37H66N7O17P3S
chebi:27508		chebi:4256	chebi:21109		D-threose 4-phosphate		(2R,3S)-2,3-dihydroxy-4-oxobutyl dihydrogen phosphate	C4H9O7P	200.08382	D-Threose 4-phosphate	[H]C(=O)[C@@H](O)[C@H](O)COP(O)(O)=O	InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4-/m1/s1	4-O-phosphono-D-threose	D-threose 4-(dihydrogen phosphate)	NGHMDNPXVRFFGS-QWWZWVQMSA-N				kegg	C03109;	;formula	C4H9O7P
chebi:67685				Longikaurin D		[H][C@]12C[C@@H](O)[C@@]3([H])[C@]45CCC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)C2=C	406.46940	XQPBZGQNCZAVQT-QRQZOQOPSA-N	InChI=1S/C22H30O7/c1-11-13-7-14(24)15-20-6-4-5-19(3,9-28-12(2)23)16(20)18(26)22(27,29-10-20)21(15,8-13)17(11)25/h13-16,18,24,26-27H,1,4-10H2,2-3H3/t13-,14+,15-,16+,18-,19-,20+,21-,22+/m0/s1	C22H30O7				chemspider	23311645;	;pmid	21534539;	;formula	C22H30O7
chebi:57974				O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine zwitterion		(2S)-3-(2-acetamido-2-deoxy-3-O-D-galactopyranosyl-beta-D-galactopyranosyloxy)-2-azaniumylpropanoate	(2S)-3-[D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyloxy]-2-azaniumylpropanoate	XDMCWZFLLGVIID-SXPRBRBTSA-N	470.42570	CC(=O)N[C@H]1[C@H](OC[C@H]([NH3+])C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/t6-,7+,8+,9+,10-,11-,12-,13+,14+,16+,17?/m0/s1	C17H30N2O13				formula	C17H30N2O13
chebi:52262				sodium-binding benzofuran isophthalate		InChI=1S/C44H42N2O15/c1-55-39-21-27-19-37(29-5-3-25(41(47)48)17-31(29)43(51)52)60-35(27)23-33(39)45-7-11-57-12-8-46(10-14-59-16-15-58-13-9-45)34-24-36-28(22-40(34)56-2)20-38(61-36)30-6-4-26(42(49)50)18-32(30)44(53)54/h3-6,17-24H,7-16H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)	C44H42N2O15	SBFI	UGJCNRLBGKEGEH-UHFFFAOYSA-N	COc1cc2cc(oc2cc1N1CCOCCOCCN(CCOCC1)c1cc2oc(cc2cc1OC)-c1ccc(cc1C(O)=O)C(O)=O)-c1ccc(cc1C(O)=O)C(O)=O	838.80870	Sodium benzofuran isophthalate	4,4'-{1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-diylbis[5-(methyloxy)-1-benzofuran-6,2-diyl]}dibenzene-1,3-dicarboxylic acid		chebi:26092		cas	124549-08-2;	;formula	C44H42N2O15
chebi:91346				3-[1-[[4-(7-phenyl-3H-imidazo[4,5-g]quinoxalin-6-yl)phenyl]methyl]-4-piperidinyl]-1H-benzimidazol-2-one		InChI=1S/C34H29N7O/c42-34-39-26-8-4-5-9-31(26)41(34)25-14-16-40(17-15-25)20-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-29-18-27-28(36-21-35-27)19-30(29)38-33/h1-13,18-19,21,25H,14-17,20H2,(H,35,36)(H,39,42)	BIWGYFZAEWGBAL-UHFFFAOYSA-N	C34H29N7O	551.642	C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CC=C(C=C4)C5=NC6=CC7=C(C=C6N=C5C8=CC=CC=C8)N=CN7				lincs	LSM-1035;	;formula	C34H29N7O
chebi:91171				phosphatidylethanolamine O-37:1		[C@](CO*)(O*)([H])COP(OCCN)(=O)O	C42H84NO7P	PE O-37:1	746.0926		chebi:68520		formula	C42H84NO7P
chebi:64368				3-hydroxyproline		131.12990	OC1CCNC1C(O)=O	3-hydroxypyrrolidine-2-carboxylic acid	C5H9NO3	BJBUEDPLEOHJGE-UHFFFAOYSA-N	3-hydroxyproline	3-hydroxyprolines	InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)		chebi:86499		reaxys	471957;	;formula	C5H9NO3
chebi:63071				2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine		[O-][N+](=O)c1cn2CCCOc2n1	C6H7N3O3	2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine	ZEGUPFJCBHZZBW-UHFFFAOYSA-N	InChI=1S/C6H7N3O3/c10-9(11)5-4-8-2-1-3-12-6(8)7-5/h4H,1-3H2	169.13810				patent	US7666864	US7678791;	;formula	C6H7N3O3
chebi:114821				2-[(2R,4aR,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide		389.446	WVVDCAKHEAPTNY-QGPMSJSTSA-N	InChI=1S/C20H27N3O5/c1-4-21-19(25)10-14-6-7-16-18(28-14)11-27-17-8-5-13(22-12(2)24)9-15(17)20(26)23(16)3/h5,8-9,14,16,18H,4,6-7,10-11H2,1-3H3,(H,21,25)(H,22,24)/t14-,16-,18-/m1/s1	C20H27N3O5	CCNC(=O)C[C@H]1CC[C@@H]2[C@H](O1)COC3=C(C=C(C=C3)NC(=O)C)C(=O)N2C		chebi:22160		lincs	LSM-26283;	;formula	C20H27N3O5
chebi:105937				3-(methylsulfamoyl)benzoic acid [2-[(9-ethyl-3-carbazolyl)amino]-2-oxoethyl] ester		InChI=1S/C24H23N3O5S/c1-3-27-21-10-5-4-9-19(21)20-14-17(11-12-22(20)27)26-23(28)15-32-24(29)16-7-6-8-18(13-16)33(30,31)25-2/h4-14,25H,3,15H2,1-2H3,(H,26,28)	CCN1C2=C(C=C(C=C2)NC(=O)COC(=O)C3=CC(=CC=C3)S(=O)(=O)NC)C4=CC=CC=C41	XIDCKCNBJMDMRK-UHFFFAOYSA-N	465.524	C24H23N3O5S				lincs	LSM-17298;	;formula	C24H23N3O5S
chebi:85099				trans-2-cis-4-dienoyl-CoA(4-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C=C/[*]	(2E,4Z)-dienoyl-CoA	C26H35N7O17P3SR		chebi:58856		formula	C26H35N7O17P3SR
chebi:70698				(E)-1,7-bis(4-hydroxyphenyl)-6-hepten-3-one		PDFRZPRYDQDKCQ-HNQUOIGGSA-N	(6E)-1,7-bis(4-hydroxyphenyl)hept-6-en-3-one	C19H20O3	Oc1ccc(CCC(=O)CC\\C=C\\c2ccc(O)cc2)cc1	InChI=1S/C19H20O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1,3,5-6,8-9,11-14,21-22H,2,4,7,10H2/b3-1+	296.36030		chebi:17087		reaxys	21038410;	;formula	C19H20O3
chebi:31996				Phenylpropanolamine hydrochloride		Phenylpropanolamine hydrochloride	C9H13NO.HCl				cas	154-41-6;	;kegg	D01224;	;formula	C9H13NO.HCl
chebi:51847				ketoester		ketoesters	keto ester	keto-ester		chebi:17087		formula	
chebi:110099				1-[[(2R,3S)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	548.555	C27H31F3N4O5	InChI=1S/C27H31F3N4O5/c1-16-13-34(17(2)15-35)25(37)22-11-19(6-5-18(3)36)12-31-24(22)39-23(16)14-33(4)26(38)32-21-9-7-20(8-10-21)27(28,29)30/h7-12,16-18,23,35-36H,13-15H2,1-4H3,(H,32,38)/t16-,17-,18-,23-/m0/s1	JSXDBGGCWARADO-ORQYLMBXSA-N				lincs	LSM-21526;	;formula	C27H31F3N4O5
chebi:69283				Halisulfate 2		C25H39NaO5S	[Na+].C[C@@H]1CCC=C(C)[C@@]1(C)CC\\C(C)=C\\CCC(CCCc1ccoc1)COS([O-])(=O)=O	474.62900	AWFRDBFYOVFNAL-XZBXZNDTSA-M	sodium[(E)-2-[3-(furan-3-yl)propyl]-6-methyl-8-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]oct-5-enyl]sulfate	InChI=1S/C25H40O5S.Na/c1-20(14-16-25(4)21(2)9-6-10-22(25)3)8-5-11-23(19-30-31(26,27)28)12-7-13-24-15-17-29-18-24;/h8-9,15,17-18,22-23H,5-7,10-14,16,19H2,1-4H3,(H,26,27,28);/q;+1/p-1/b20-8+;/t22-,23?,25-;/m1./s1				pmid	21827183;	;formula	C25H39NaO5S
chebi:86066				O-tetradecenoylcarnitine		369.53870	O-tetradecenoylcarnitines	tetradecenoylcarnitine	C[N+](C)(C)CC(CC([O-])=O)OC([*])=O	C21H39NO4		chebi:17387		formula	C21H39NO4
chebi:1367				3,3',4,4'-tetrachlorobiphenyl		3,4,3',4'-Tetrachlorobiphenyl	Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1	PCB 77	291.98684	3,3',4,4'-tetrachloro-1,1'-biphenyl	3,4,3',4'-Tetra coplanar polychlorinated biphenyl	UQMGJOKDKOLIDP-UHFFFAOYSA-N	C12H6Cl4	InChI=1S/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H		chebi:36720	chebi:23697		cas	32598-13-3;	;beilstein	2051251;	;kegg	C11057;	;formula	C12H6Cl4
chebi:75363				1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate		700.96590	InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,24,26,37H,3-16,18,20-23,25,27-36H2,1-2H3,(H2,42,43,44)/b19-17-,26-24-/t37-/m1/s1	C39H73O8P	1-(9Z)-octadecenoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate	(2R)-1-[(9Z)-octadec-9-enoyloxy]-3-(phosphonooxy)propan-2-yl (6Z)-octadec-6-enoate	CCCCCCCCCCC\\C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP(O)(O)=O	ZMGRHCLBKXXQTN-KTIVZMCLSA-N		chebi:29089		formula	C39H73O8P
chebi:96774				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methyl-1-piperazinyl)benzamide		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)N4CCN(CC4)C)[C@H](C)CO	C28H43N7O4	541.687	MSGDIDWYZNYHQU-XLGIIRLISA-N	InChI=1S/C28H43N7O4/c1-21-17-34(22(2)19-36)27(37)6-5-11-35-25(16-29-30-35)20-39-26(21)18-32(4)28(38)23-7-9-24(10-8-23)33-14-12-31(3)13-15-33/h7-10,16,21-22,26,36H,5-6,11-15,17-20H2,1-4H3/t21-,22-,26-/m1/s1		chebi:24995		lincs	LSM-8153;	;formula	C28H43N7O4
chebi:53711				hexa-L-lysine monohydrobromide		poly-L-lysine hydrobromide (PLL6)	C36H75BrN12O7	[H+].[Br-].NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O	C36H74N12O7.HBr	867.96100	ARHYOLADMXCVQI-FLQHCAAPSA-N	hexalysine hydrobromide	InChI=1S/C36H74N12O7.BrH/c37-19-7-1-13-25(43)31(49)44-26(14-2-8-20-38)32(50)45-27(15-3-9-21-39)33(51)46-28(16-4-10-22-40)34(52)47-29(17-5-11-23-41)35(53)48-30(36(54)55)18-6-12-24-42;/h25-30H,1-24,37-43H2,(H,44,49)(H,45,50)(H,46,51)(H,47,52)(H,48,53)(H,54,55);1H/t25-,26-,27-,28-,29-,30-;/m0./s1	L-lysyl-L-lysyl-L-lysyl-L-lysyl-L-lysyl-L-lysine hydrobromide				pmid	10930630;	;formula	C36H74N12O7.HBr	C36H75BrN12O7
chebi:62715				Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/26:0)		C62H121NO24P2	M(IP)2C-A	1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl hydrogen phosphate]	1326.56400	mannose-(inositol-P)2-ceramide-A	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC	UWNGTCLGBRQASV-AXTQDXTKSA-N	InChI=1S/C62H121NO24P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(65)63-43(44(64)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)41-82-88(78,79)87-61-57(76)53(72)52(71)56(75)60(61)85-62-58(77)48(67)47(66)45(84-62)42-83-89(80,81)86-59-54(73)50(69)49(68)51(70)55(59)74/h43-45,47-62,64,66-77H,3-42H2,1-2H3,(H,63,65)(H,78,79)(H,80,81)/t43-,44+,45+,47+,48-,49-,50-,51+,52+,53+,54+,55+,56-,57+,58-,59-,60+,61+,62?/m0/s1	M(IP)2C-1	(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate		chebi:62682		formula	C62H121NO24P2
chebi:122113				4-anilino-5-(2-furanylmethylidene)-2-thiazolone		C1=CC=C(C=C1)NC2=NC(=O)SC2=CC3=CC=CO3	FVGXXUGQWLGQQG-UHFFFAOYSA-N	C14H10N2O2S	InChI=1S/C14H10N2O2S/c17-14-16-13(15-10-5-2-1-3-6-10)12(19-14)9-11-7-4-8-18-11/h1-9H,(H,15,16,17)	270.308				lincs	LSM-33556;	;formula	C14H10N2O2S
chebi:119586				N-[[(4R,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide		C22H29FN2O6S2	InChI=1S/C22H29FN2O6S2/c1-15-12-25(16(2)14-26)33(29,30)22-10-7-18(17-5-8-19(23)9-6-17)11-20(22)31-21(15)13-24(3)32(4,27)28/h5-11,15-16,21,26H,12-14H2,1-4H3/t15-,16-,21-/m1/s1	COMCBBHOXAZBGZ-WHSLLNHNSA-N	500.607	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO				lincs	LSM-31032;	;formula	C22H29FN2O6S2
chebi:86949				syringyl alcohol diacetate		[4-(acetyloxy)-3,5-dimethoxyphenyl]methyl acetate	InChI=1S/C13H16O6/c1-8(14)18-7-10-5-11(16-3)13(19-9(2)15)12(6-10)17-4/h5-6H,7H2,1-4H3	268.26250	C13H16O6	3,5-dimethoxy-4-acetoxybenzyl acetate	SLUHIPBDKNKIQI-UHFFFAOYSA-N	COc1cc(COC(C)=O)cc(OC)c1OC(C)=O		chebi:47622	chebi:51681		reaxys	2151579;	;formula	C13H16O6
chebi:78216				alpha,beta-didehydrotryptophan zwitterion		202.20930	(2Z)-2-azaniumyl-3-(1H-indol-3-yl)prop-2-enoate	HXAJMKJPBQFASJ-UITAMQMPSA-N	InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-6,13H,12H2,(H,14,15)/b9-5-	[NH3+]\\C(=C/c1c[nH]c2ccccc12)C([O-])=O	alpha,beta-didehydrotryptophan	C11H10N2O2				formula	C11H10N2O2
chebi:91661				3-hydroxy-2-phenylpropanoic acid [(1R,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] ester		332.458	C20H30NO3	OEXHQOGQTVQTAT-IPHBXJNRSA-N	CC(C)[N+]1([C@@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C	InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17-,18?,19?,21?/m1/s1				lincs	LSM-1497;	;formula	C20H30NO3
chebi:129216				LSM-40767		CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC	456.600	C25H32N2O4S	YCMWBXHYJYTYML-DSNGMDLFSA-N	InChI=1S/C25H32N2O4S/c1-3-6-19-7-9-20(10-8-19)25-23-17-26(15-4-5-16-27(23)24(25)18-28)32(29,30)22-13-11-21(31-2)12-14-22/h3,6-14,23-25,28H,4-5,15-18H2,1-2H3/t23-,24+,25-/m1/s1				lincs	LSM-40767;	;formula	C25H32N2O4S
chebi:85994				lenvatinib		lenvatinib	E 7080	InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28)	COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O	4-(3-Chloro-4-(N'-cyclopropylureido)phenoxy)-7-methoxyquinoline-6-carboxamide	426.85300	E7080	WOSKHXYHFSIKNG-UHFFFAOYSA-N	UNII-EE083865G2	4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxamide	C21H19ClN4O4		chebi:35618	chebi:29347		wikipedia	Lenvatinib;	;pdbechem	LEV;	;kegg	D09919;	;formula	C21H19ClN4O4;	;cas	417716-92-8;	;pmid	25974026	25616432	25589937	25720434	25671254	25913680	25458359	25625428	26008987	25795101	26026266	25859118	25240824	25600977;	;reaxys	12096874
chebi:31668				Hepronicate		Hepronicate	C28H31N3O6				cas	7237-81-2;	;kegg	D01882;	;formula	C28H31N3O6
chebi:100703				2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-(2-pyridin-4-ylethyl)acetamide		C1C[C@@H]([C@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)CC3=CC=CC=N3	GUCCOCGWZUYAMY-SLFFLAALSA-N	412.483	InChI=1S/C22H28N4O4/c27-15-20-19(26-22(29)13-17-3-1-2-9-24-17)5-4-18(30-20)14-21(28)25-12-8-16-6-10-23-11-7-16/h1-3,6-7,9-11,18-20,27H,4-5,8,12-15H2,(H,25,28)(H,26,29)/t18-,19-,20+/m0/s1	C22H28N4O4				lincs	LSM-12077;	;formula	C22H28N4O4
chebi:107938				N-[2-(4-chlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)acetamide		C16H15ClN4OS	InChI=1S/C16H15ClN4OS/c17-13-6-4-12(5-7-13)8-9-18-15(22)11-23-16-20-19-14-3-1-2-10-21(14)16/h1-7,10H,8-9,11H2,(H,18,22)	COWBGZSGJWWLTO-UHFFFAOYSA-N	346.836	C1=CC2=NN=C(N2C=C1)SCC(=O)NCCC3=CC=C(C=C3)Cl				lincs	LSM-19315;	;formula	C16H15ClN4OS
chebi:121008				2-[2-(2-furanyl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid methyl ester		C13H12N4O4	CC1=C(C(=O)N2C(=N1)N=C(N2)C3=CC=CO3)CC(=O)OC	288.259	InChI=1S/C13H12N4O4/c1-7-8(6-10(18)20-2)12(19)17-13(14-7)15-11(16-17)9-4-3-5-21-9/h3-5H,6H2,1-2H3,(H,14,15,16)	XCUSIKFZTPRIQN-UHFFFAOYSA-N				lincs	LSM-32451;	;formula	C13H12N4O4
chebi:3978				cyanin		OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1	Cyanin	Cyanidin 3,5-di-O-glucoside	3,5-bis(beta-D-glucopyranosyloxy)-3',4',7-trihydroxyflavylium	Cyanidin 3,5-O-diglucoside	RDFLLVCQYHQOBU-ZOTFFYTFSA-O	Cyanidin 3,5-diglucoside	611.52544	2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-5-yl beta-D-glucopyranoside	C27H31O16		chebi:22798		cas	20905-74-2;	;kegg	C08639;	;formula	C27H31O16;	;lipid_maps_instance	LMPK12010113;	;beilstein	1417221;	;reaxys	1417221;	;pmid	22334328	20971893	22872589	23735880;	;knapsack	C00002378;	;metacyc	CPD-7138
chebi:127997				(6R,7S,8S)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C23H26FN3O3/c1-2-11-25-23(30)26-12-19-22(20(14-28)27(19)21(29)13-26)17-5-3-15(4-6-17)16-7-9-18(24)10-8-16/h3-10,19-20,22,28H,2,11-14H2,1H3,(H,25,30)/t19-,20+,22-/m0/s1	CCCNC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)F	C23H26FN3O3	SWSDLRUKDZMMNR-VWPQPMDRSA-N	411.470				lincs	LSM-39553;	;formula	C23H26FN3O3
chebi:65664				6'-coumaroyl-1'-O-[2-(3,4-dihydroxyphenyl)ethyl]-beta-D-glucopyranoside		2-(3,4-dihydroxyphenyl)ethyl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside	462.44650	O[C@@H]1[C@@H](COC(=O)\\C=C\\c2ccc(O)cc2)O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@H]1O	InChI=1S/C23H26O10/c24-15-5-1-13(2-6-15)4-8-19(27)32-12-18-20(28)21(29)22(30)23(33-18)31-10-9-14-3-7-16(25)17(26)11-14/h1-8,11,18,20-26,28-30H,9-10,12H2/b8-4+/t18-,20-,21+,22-,23-/m1/s1	C23H26O10	DNMNWOHCZHSQAI-FZYQUXMESA-N		chebi:22798	chebi:36087		pmid	16124783;	;formula	C23H26O10;	;reaxys	15769700
chebi:40608				(2S,3R)-3-(4-hydroxyphenyl)-2-(4-\{[(2S)-2-pyrrolidin-1-ylpropyl]oxy\}phenyl)-2,3-dihydro-1,4-benzothiin-6-ol		C27H29NO4S	(2S,3R)-3-(4-hydroxyphenyl)-2-(4-{[(2S)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol	463.58950	(2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2S)-2-PYRROLIDIN-1-YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL				pdbechem	AIJ;	;formula	C27H29NO4S
chebi:84363				acarbose(1+)		C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O	acarbose	XUFXOAAUWZOOIT-UGEKTDRHSA-O	C25H44NO18	4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]azaniumyl}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucopyranose	646.61220	InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/p+1/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1				formula	C25H44NO18
chebi:65892				exiguaflavanone B		C26H30O6	438.51280	COc1cc(O)c2C(=O)C[C@H](Oc2c1C[C@@H](CC=C(C)C)C(C)=C)c1c(O)cccc1O	InChI=1S/C26H30O6/c1-14(2)9-10-16(15(3)4)11-17-22(31-5)12-20(29)25-21(30)13-23(32-26(17)25)24-18(27)7-6-8-19(24)28/h6-9,12,16,23,27-29H,3,10-11,13H2,1-2,4-5H3/t16-,23+/m1/s1	COKUCRXLRIRZQM-MWTRTKDXSA-N		chebi:38738	chebi:38739		lipid_maps_instance	LMPK12140112;	;pmid	9748386;	;formula	C26H30O6;	;reaxys	5363726
chebi:10979				(R)-3-[(R)-3-hydroxybutanoyloxy]butanoate		(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate	189.18582	InChI=1S/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/p-1/t5-,6-/m1/s1	(R)-3-[(R)-3-hydroxybutanoyloxy]butanoate	C8H13O5	(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoate	C[C@@H](O)CC(=O)O[C@H](C)CC([O-])=O	RILHUWWTCSDPAN-PHDIDXHHSA-M		chebi:36059		kegg	C04546;	;formula	C8H13O5
chebi:122374				N-[(2S,3R,6R)-6-[2-[[(2,5-difluoroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide		InChI=1S/C21H30F2N4O5/c22-14-1-3-16(23)18(11-14)26-21(30)24-6-5-15-2-4-17(19(13-28)32-15)25-20(29)12-27-7-9-31-10-8-27/h1,3,11,15,17,19,28H,2,4-10,12-13H2,(H,25,29)(H2,24,26,30)/t15-,17-,19-/m1/s1	C21H30F2N4O5	C1C[C@H]([C@H](O[C@H]1CCNC(=O)NC2=C(C=CC(=C2)F)F)CO)NC(=O)CN3CCOCC3	ULTMRAJJWBMPBO-SZVBFZGTSA-N	456.484		chebi:22475		lincs	LSM-33817;	;formula	C21H30F2N4O5
chebi:111613				1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		NCIZYGIVVKAPIW-JXALWOEJSA-N	InChI=1S/C27H38N4O4/c1-18(2)28-27(34)29-23-13-9-12-22-25(23)35-24(16-30(5)15-21-10-7-6-8-11-21)19(3)14-31(26(22)33)20(4)17-32/h6-13,18-20,24,32H,14-17H2,1-5H3,(H2,28,29,34)/t19-,20+,24-/m1/s1	C27H38N4O4	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC=CC=C3)[C@@H](C)CO	482.616				lincs	LSM-23027;	;formula	C27H38N4O4
chebi:67405				Gusanlungionoside B		(6R,9R)-3-oxo-alpha-ionyl-9-O-alpha-L-rhamnopyranosyl-(1''->2')-beta-D-glucopyranoside	HNFRYUMXAKNBBJ-LSAQDLFHSA-N	InChI=1S/C25H40O11/c1-11-8-14(27)9-25(4,5)15(11)7-6-12(2)33-24-22(20(31)18(29)16(10-26)35-24)36-23-21(32)19(30)17(28)13(3)34-23/h6-8,12-13,15-24,26,28-32H,9-10H2,1-5H3/b7-6+/t12-,13+,15+,16-,17+,18-,19-,20+,21-,22-,23+,24-/m1/s1	516.57850	[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](C)\\C=C\\[C@@]1([H])C(C)=CC(=O)CC1(C)C	C25H40O11				pmid	21500777;	;formula	C25H40O11
chebi:126228				(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C27H35FN4O3/c1-19-15-32(20(2)18-33)27(34)24-13-22(7-6-12-30(3)4)14-29-26(24)35-25(19)17-31(5)16-21-8-10-23(28)11-9-21/h8-11,13-14,19-20,25,33H,12,15-18H2,1-5H3/t19-,20+,25-/m0/s1	ONQMEPPIAFCLFG-DFIYOIEZSA-N	482.591	C27H35FN4O3	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)F)[C@H](C)CO				lincs	LSM-37795;	;formula	C27H35FN4O3
chebi:119427				LSM-30876		C33H37FN4O4	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)F)C5=CC=CC=C5N2C)[C@@H](C)CO	KIMVBWBBLXVDQH-IHMCZWCLSA-N	572.671	InChI=1S/C33H37FN4O4/c1-21-17-38(22(2)19-39)32(40)31-30(27-14-7-8-15-28(27)37(31)4)26-13-6-5-10-23(26)20-42-29(21)18-36(3)33(41)35-25-12-9-11-24(34)16-25/h5-16,21-22,29,39H,17-20H2,1-4H3,(H,35,41)/t21-,22-,29+/m0/s1		chebi:46867		lincs	LSM-30876;	;formula	C33H37FN4O4
chebi:3863				Convallamarogenin		Convallamarogenin	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CCC(=C)CO1	C27H42O4	XLHFBXMTUNORSV-ZENYHQJXSA-N	430.621	InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h16-24,28-29H,1,5-14H2,2-4H3/t16-,17+,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1				cas	16683-27-5;	;kegg	C08891;	;knapsack	C00003568;	;formula	C27H42O4
chebi:65996				halistanol sulfate F		C30H51Na3O12S3	InChI=1S/C30H54O12S3.3Na/c1-8-28(4,5)19(3)10-9-18(2)21-11-12-22-20-15-25(40-43(31,32)33)24-16-26(41-44(34,35)36)27(42-45(37,38)39)17-30(24,7)23(20)13-14-29(21,22)6;;;/h18-27H,8-17H2,1-7H3,(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3/t18-,19?,20+,21-,22+,23+,24-,25+,26+,27+,29-,30-;;;/m1.../s1	768.88300	[Na+].[Na+].[Na+].[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](OS([O-])(=O)=O)[C@@]4([H])C[C@H](OS([O-])(=O)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OS([O-])(=O)=O)[C@H](C)CCC(C)C(C)(C)CC	YMPFBLQGUNEWQH-FLZIPAQVSA-K				pmid	8158159;	;formula	C30H51Na3O12S3;	;reaxys	12013883
chebi:119045				N-[2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]ethyl]-3,5-dichlorobenzamide		InChI=1S/C21H24Cl2N2O5S/c22-15-10-14(11-16(23)12-15)21(27)24-9-8-17-6-7-19(20(13-26)30-17)25-31(28,29)18-4-2-1-3-5-18/h1-5,10-12,17,19-20,25-26H,6-9,13H2,(H,24,27)/t17-,19+,20+/m0/s1	DOQFJJOYHUUDAI-DFQSSKMNSA-N	C21H24Cl2N2O5S	C1C[C@H]([C@H](O[C@@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NS(=O)(=O)C3=CC=CC=C3	487.398				lincs	LSM-30494;	;formula	C21H24Cl2N2O5S
chebi:89876				2,3-Methylenesuccinic acid		InChI=1S/C6H6O4/c1-3(5(7)8)4(2)6(9)10/h1-2H2,(H,7,8)(H,9,10)	142.110	C6H6O4	C=C(C(=C)C(=O)O)C(=O)O	dimethylidenebutanedioic acid	PQGVRLYVSSROJJ-UHFFFAOYSA-N		chebi:35692		hmdb	HMDB59762;	;pmid	2338430;	;formula	C6H6O4
chebi:15466		chebi:18742	chebi:43874	chebi:11068	chebi:384	chebi:11038		(S)-methylmalonyl-CoA		(S)-2-Methyl-3-oxopropanoyl-CoA	867.60816	C[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(S)-3-oxo-2-methylpropanoyl-CoA	(S)-Methylmalonyl-coenzyme A	(S)-Methylmalonyl-CoA	(S)-2-Methyl-3-oxopropionyl-CoA	InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16+,17+,18-,22+/m0/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2S)-2-methyl-3-oxopropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	MZFOKIKEPGUZEN-IBNUZSNCSA-N	C25H40N7O19P3S		chebi:16625		kegg	C00683;	;formula	C25H40N7O19P3S
chebi:66657				mallotophilippen C		474.58800	UQKMLMDVZLCOFZ-FSQSZTKOSA-N	(2E)-1-{6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl}-3-(4-hydroxyphenyl)prop-2-en-1-one	CC(C)=CCC\\C(C)=C\\Cc1c(O)c2C=CC(C)(C)Oc2c(C(=O)\\C=C\\c2ccc(O)cc2)c1O	C30H34O5	InChI=1S/C30H34O5/c1-19(2)7-6-8-20(3)9-15-23-27(33)24-17-18-30(4,5)35-29(24)26(28(23)34)25(32)16-12-21-10-13-22(31)14-11-21/h7,9-14,16-18,31,33-34H,6,8,15H2,1-5H3/b16-12+,20-9+		chebi:23086		reaxys	9884442;	;formula	C30H34O5;	;pmid	15516755	18442292
chebi:94707				(1R,5S)-3-(diphenylmethyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane		InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20?	C21H25NO	307.430	GIJXKZJWITVLHI-YOFSQIOKSA-N	CN1[C@@H]2CC[C@H]1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4				lincs	LSM-5764;	;formula	C21H25NO
chebi:70200				8-C-alpha-L-arabinopyranosyl-7-O-beta-D-glucopyranosylnaringenin		C26H30O14	OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	(1S)-1,5-anhydro-1-[(2S)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-8-yl]-L-arabinitol	566.50800	InChI=1S/C26H30O14/c27-7-16-20(33)21(34)23(36)26(40-16)39-15-6-12(30)17-11(29)5-14(9-1-3-10(28)4-2-9)38-24(17)18(15)25-22(35)19(32)13(31)8-37-25/h1-4,6,13-14,16,19-23,25-28,30-36H,5,7-8H2/t13-,14-,16+,19-,20+,21-,22+,23+,25-,26+/m0/s1	XNXNAVGWFAPTIB-AGZCJXADSA-N				pmid	21080643;	;formula	C26H30O14;	;reaxys	21148645
chebi:66727				papyriflavonol A		broussonol E	3,5,7,3',4'-pentahydroxy-6,5'-di-(3-methyl-2-butenyl)flavone	5,7,3',4'-tetrahydroxy-6,5'-di-(gamma,gamma-dimethylallyl)-flavonol	C25H26O7	InChI=1S/C25H26O7/c1-12(2)5-7-14-9-15(10-18(27)21(14)28)25-24(31)23(30)20-19(32-25)11-17(26)16(22(20)29)8-6-13(3)4/h5-6,9-11,26-29,31H,7-8H2,1-4H3	NQBROFAEMRVICP-UHFFFAOYSA-N	438.46970	2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one	CC(C)=CCc1cc(cc(O)c1O)-c1oc2cc(O)c(CC=C(C)C)c(O)c2c(=O)c1O		chebi:28802	chebi:27741		formula	C25H26O7;	;lipid_maps_instance	LMPK12112289;	;agr	IND43976251;	;patent	KR20050054712;	;pmid	15636183	15595416	21030824	11705451	12612436	11395279	20334130;	;reaxys	8955040
chebi:107005				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		GPFIDTWNGXWRJK-HZTMJRFTSA-N	C30H45N3O6S	InChI=1S/C30H45N3O6S/c1-22-19-33(23(2)21-34)30(35)27-18-25(31(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-32(6)40(36,37)26-13-8-7-9-14-26/h7-9,13-16,18,22-24,29,34H,10-12,17,19-21H2,1-6H3/t22-,23+,24-,29+/m1/s1	575.762	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-18359;	;formula	C30H45N3O6S
chebi:124662				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		516.632	C30H36N4O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO	HYMZOYYGWSDRHJ-DQCZWYHMSA-N	InChI=1S/C30H36N4O4/c1-21-17-34(22(2)20-35)29(36)26-16-25(32-30(37)31-24-12-8-5-9-13-24)14-15-27(26)38-28(21)19-33(3)18-23-10-6-4-7-11-23/h4-16,21-22,28,35H,17-20H2,1-3H3,(H2,31,32,37)/t21-,22-,28-/m1/s1				lincs	LSM-36104;	;formula	C30H36N4O4
chebi:34756				fenamic acid		213.23190	ortho-anilinobenzoic acid	2-anilinobenzoic acid	C13H11NO2	ZWJINEZUASEZBH-UHFFFAOYSA-N	Fenamic acid	2-(phenylamino)benzoic acid	OC(=O)c1ccccc1Nc1ccccc1	Diphenylamine-2-carboxylic acid	N-phenyl-ortho-aminobenzoic acid	InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)	2-carboxydiphenylamine	phenylanthranilic acid	DPC	N-phenylanthranilic acid		chebi:22495		wikipedia	Fenamic_acid;	;lincs	LSM-6670;	;kegg	C13697;	;formula	C13H11NO2;	;cas	91-40-7;	;patent	US5212189;	;pmid	20049895	18970610	22301952	21123756	20183850;	;reaxys	1456607
chebi:69093				semilicoisoflavone B		CC1(C)Oc2c(O)cc(cc2C=C1)-c1coc2cc(O)cc(O)c2c1=O	5,7-dihydroxy-3-(8-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-4H-1-benzopyran-4-one	InChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h3-9,21-23H,1-2H3	352.33740	LWZACZCRAUQSLH-UHFFFAOYSA-N	5,7,8'-trihydroxy-2',2'-dimethyl-2'H,4H-3,6'-bichromen-4-one	5,7,8'-trihydroxy-2',2'-dimethyl-2'H-(3,6')bi(1-benzopyranyl)-4-one	C20H16O6		chebi:55465		hmdb	HMDB35184;	;formula	C20H16O6;	;lipid_maps_instance	LMPK12050248;	;cas	129280-33-7;	;reaxys	3629663;	;pmid	22074222	20460778
chebi:38074				2-chloro-1,3,5-triazine		chloro-s-triazine	2-chloro-1,3,5-triazine	115.52090	HTSVYUUXJSMGQC-UHFFFAOYSA-N	Clc1ncncn1	C3H2ClN3	InChI=1S/C3H2ClN3/c4-3-6-1-5-2-7-3/h1-2H				formula	C3H2ClN3
chebi:86679				lignin cw compound-1029		InChI=1S/C21H24O8/c1-13(22)27-12-20(29-18-8-6-5-7-17(18)25-3)21(28-14(2)23)15-9-10-16(24)19(11-15)26-4/h5-11,20-21,24H,12H2,1-4H3	GXTWSERJAALVRD-UHFFFAOYSA-N	404.147117728	C21H24O8	CC(=O)OCC(C(C=1C=CC(=C(C1)OC)O)OC(C)=O)OC2=CC=CC=C2OC		chebi:51683		formula	C21H24O8
chebi:9188				solanine		solanid-5-en-3beta-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranoside	alpha-solanine	alpha-Solanin	868.05880	InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1	ZGVSETXHNHBTRK-UDJLNJFBSA-N	Solanine	C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	C45H73NO15				wikipedia	Solanine;	;cas	20562-02-1;	;lincs	LSM-3583;	;kegg	C10820;	;hmdb	HMDB34202;	;formula	C45H73NO15;	;beilstein	77607;	;reaxys	77607;	;pmid	23473422	23494897	23454444	24051269	18022776	23411230	23954587	21485553	23790833;	;knapsack	C00002262;	;metacyc	CPD-9211
chebi:106810				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		595.793	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)S(=O)(=O)C	C30H49N3O7S	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22-,23-,28+/m1/s1	XEPWKRSQLBTXFU-IZXSZHORSA-N		chebi:24995		lincs	LSM-18165;	;formula	C30H49N3O7S
chebi:57973				leukotriene C4(2-)		C30H45N3O9S	InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/p-2/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1	(5S,6R,7E,9E,11Z,14Z)-6-({(2R)-2-{[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino}-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-5-hydroxyicosa-7,9,11,14-tetraenoate	leukotriene C4	623.75800	CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)[C@@H](O)CCCC([O-])=O	GWNVDXQDILPJIG-NXOLIXFESA-L	leukotriene C4 dianion		chebi:62942		metacyc	LEUKOTRIENE-C4;	;formula	C30H45N3O9S
chebi:52329				3-oxotetracosanoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxotetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}	InChI=1S/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-32,34,38-40,44,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t34-,38-,39-,40+,44-/m1/s1	3-ketotetracosanoyl-coenzyme A	C45H80N7O18P3S	3-oxotetracosanoyl-coenzyme A	3-keto-C24-CoA	CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-ketotetracosanoyl-CoA	JJSJTIWFKNSCHC-JBKAVQFISA-N	1132.13900		chebi:15489	chebi:61910		formula	C45H80N7O18P3S
chebi:29338				azanylium		dihydridonitrogen(1+)	InChI=1S/H2N/h1H2/q+1	16.02262	azanylium	NH2(+)	[H][N+][H]	H2N	QTLMMXDMXKCANI-UHFFFAOYSA-N				formula	H2N
chebi:58799				(2S)-2-\{[(1R)-1-carboxylatoethyl]azaniumyl\}pentanoate		(2S)-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate	AMDDRMIFTJHJGD-RITPCOANSA-M	(2S)-2-{[(1R)-1-carboxylatoethyl]ammonio}pentanoate	188.20110	(2S)-2-[(R)-1-carboxyethylamino]pentanoate	CCC[C@H]([NH2+][C@H](C)C([O-])=O)C([O-])=O	InChI=1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m1/s1	C8H14NO4		chebi:33558		formula	C8H14NO4
chebi:29730				dTDP-L-megosamine		XPIWJCQKSXFPJI-AUZYSZHDSA-N	InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/t10-,11+,12-,13+,14+,15+,16-/m0/s1	559.399	dTDP-L-megosamine	C18H31N3O13P2	C[C@@H]1O[C@@H](C[C@H]([C@H]1O)N(C)C)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O				kegg	C11919;	;formula	C18H31N3O13P2
chebi:35455				1-naphthyl isothiocyanate		1-isothiocyanatonaphthalene	ANIT	185.24602	alpha-Naphthyl isothiocyanate	C11H7NS	1-Naphthylisothiocyanate	InChI=1S/C11H7NS/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H	S=C=Nc1cccc2ccccc12	JBDOSUUXMYMWQH-UHFFFAOYSA-N				cas	551-06-4;	;beilstein	637868;	;formula	C11H7NS
chebi:123449				2-[(1S,3S,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(phenylmethyl)acetamide		InChI=1S/C28H29N3O5/c32-17-25-27-23(14-21(35-25)15-26(33)29-16-18-7-3-1-4-8-18)22-13-20(11-12-24(22)36-27)31-28(34)30-19-9-5-2-6-10-19/h1-13,21,23,25,27,32H,14-17H2,(H,29,33)(H2,30,31,34)/t21-,23-,25-,27+/m0/s1	C28H29N3O5	HYQMBLXITOJPAN-NTYBTQPHSA-N	487.548	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4)CO)CC(=O)NCC5=CC=CC=C5				lincs	LSM-34891;	;formula	C28H29N3O5
chebi:30946				hexafluoroferrate(3-)		hexafluoridoferrate(III)	hexafluoroferrate(3-)	F[Fe-3](F)(F)(F)(F)F	F6Fe	InChI=1S/6FH.Fe/h6*1H;/q;;;;;;+3/p-6	hexafluoridoferrate(3-)	CBPSZAVQPJBCPU-UHFFFAOYSA-H	[FeF6](3-)	169.83542				gmelin	2786;	;formula	F6Fe;	;molbase	275
chebi:109158				1-(4-methylphenyl)-N-(4-phenyl-1-piperazinyl)methanimine		279.380	YXZQFVGYUCERHF-UHFFFAOYSA-N	CC1=CC=C(C=C1)C=NN2CCN(CC2)C3=CC=CC=C3	InChI=1S/C18H21N3/c1-16-7-9-17(10-8-16)15-19-21-13-11-20(12-14-21)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3	C18H21N3				lincs	LSM-20555;	;formula	C18H21N3
chebi:15477		chebi:1201	chebi:19693	chebi:11616		2-methylbutanoyl-CoA		InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14?,15-,18-,19-,20+,24-/m1/s1	CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	2-methylbutanoyl-coenzyme A	S-(2-methylbutanoyl)-CoA	2-Methylbutyryl-CoA	2-methylbutyryl-coenzyme A	2-Methylbutanoyl-CoA	C26H44N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}	LYNVNYDEQMMNMZ-XGXNYEOVSA-N	851.65182		chebi:61905	chebi:25271		kegg	C01033;	;hmdb	HMDB01041;	;metacyc	2-METHYL-BUTYRYL-COA;	;formula	C26H44N7O17P3S;	;pmid	17335222
chebi:39347				chlorfenapyr		CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)-c1ccc(Cl)cc1	C15H11BrClF3N2O	4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile	AC 303630	Pirate	CL 303630	CWFOCCVIPCEQCK-UHFFFAOYSA-N	407.61300	InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3	Chlorfenapyr		chebi:73080	chebi:18379		cas	122453-73-0;	;beilstein	6940152;	;kegg	C18455;	;formula	C15H11BrClF3N2O
chebi:71426				3-oxoisooctadecanoyl-CoA(4-)		C39H64N7O18P3S	VWIBFNJZEONKKS-LFZQUHGESA-J	3-oxoisooctadecanoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(16-methyl-3-oxoheptadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	3-oxoisostearoyl-coenzyme A(4-)	16-methyl-3-oxoheptadecanoyl-CoA(4-)	3-ketoisooctadecanoyl-CoA(4-)	1043.94800	InChI=1S/C39H68N7O18P3S/c1-26(2)15-13-11-9-7-5-6-8-10-12-14-16-27(47)21-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(3,4)23-61-67(58,59)64-66(56,57)60-22-28-33(63-65(53,54)55)32(50)38(62-28)46-25-45-31-35(40)43-24-44-36(31)46/h24-26,28,32-34,38,50-51H,5-23H2,1-4H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t28-,32-,33-,34+,38-/m1/s1	CC(C)CCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-oxoisostearoyl-CoA(4-)	16-methyl-3-oxoheptadecanoyl-coenzyme A(4-)	3-ketoisooctadecanoyl-coenzyme A(4-)		chebi:84948	chebi:57347		formula	C39H64N7O18P3S
chebi:123880				N-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		533.614	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	C26H32FN3O6S	InChI=1S/C26H32FN3O6S/c1-16-13-30(17(2)15-31)26(33)21-5-4-6-22(28-25(32)18-7-8-18)24(21)36-23(16)14-29(3)37(34,35)20-11-9-19(27)10-12-20/h4-6,9-12,16-18,23,31H,7-8,13-15H2,1-3H3,(H,28,32)/t16-,17+,23-/m1/s1	ORCPKGLTRDJQBA-SAHWJRBASA-N		chebi:35358		lincs	LSM-35322;	;formula	C26H32FN3O6S
chebi:72541				sphingomyelin 44:4		SM 44:4	C49H93N2O6P	SM(44:4)	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	836.6770828	sphingomyelin(44:4)		chebi:64583		formula	C49H93N2O6P
chebi:125666				3-amino-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide		InChI=1S/C11H16N2O3/c12-5-3-11(16)13-6-4-8-1-2-9(14)10(15)7-8/h1-2,7,14-15H,3-6,12H2,(H,13,16)	224.257	C1=CC(=C(C=C1CCNC(=O)CCN)O)O	C11H16N2O3	KGZWXTYWZFMLSQ-UHFFFAOYSA-N		chebi:37622		lincs	LSM-37233;	;formula	C11H16N2O3
chebi:90487				1-(1Z,9Z-octadecadienyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine		PE P-18:1/22:6	(9Z,17Z,21R)-27-amino-24-hydroxy-24-oxo-19,23,25-trioxa-24lambda(5)-phosphaheptacosa-9,17-dien-21-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	P(OC[C@@H](CO/C=C\\CCCCCC/C=C\\CCCCCCCC)OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(=O)(OCCN)O	UKPNUUDYLNCIOE-IZHHWLPXSA-N	PE(18:1p/22:6)	InChI=1S/C45H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,20-18-,23-22-,28-26-,34-32-,40-37-/t44-/m1/s1	PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	C45H76NO7P	774.063		chebi:17476		hmdb	HMDB11460;	;formula	C45H76NO7P;	;lipid_maps_instance	LMGP02030006
chebi:82642				dihydromotuporamine C		InChI=1S/C20H43N3/c21-15-13-16-22-17-14-20-23-18-11-9-7-5-3-1-2-4-6-8-10-12-19-23/h22H,1-21H2	C20H43N3	N-[3-(azacyclopentadecan-1-yl)propyl]propane-1,3-diamine	NCCCNCCCN1CCCCCCCCCCCCCC1	325.57550	KZRLDBALULPSRS-UHFFFAOYSA-N		chebi:32877	chebi:32863		pmid	19144191	15916435	16610784	14973060	24784222	15070751;	;formula	C20H43N3;	;reaxys	9013406
chebi:126502				1-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(4-methylphenyl)sulfonyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-butanone		497.609	CCCC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)S(=O)(=O)C5=CC=C(C=C5)C	InChI=1S/C26H31N3O5S/c1-4-5-23(31)28-14-26(15-28)16-29(35(32,33)19-9-6-17(2)7-10-19)22(13-30)25-24(26)20-11-8-18(34-3)12-21(20)27-25/h6-12,22,27,30H,4-5,13-16H2,1-3H3/t22-/m0/s1	FYGQAXXLYGAJET-QFIPXVFZSA-N	C26H31N3O5S				lincs	LSM-38066;	;formula	C26H31N3O5S
chebi:114647				7-nitro-5-indeno[1,2-b]pyridinone		InChI=1S/C12H6N2O3/c15-12-9-2-1-5-13-11(9)8-4-3-7(14(16)17)6-10(8)12/h1-6H	C12H6N2O3	226.188	C1=CC2=C(C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])N=C1	UHKGMCVBCVDFKM-UHFFFAOYSA-N				lincs	LSM-26109;	;formula	C12H6N2O3
chebi:86148				(8E,10E,12Z)-octadecatrienoic acid		trans-8, trans-10, cis-12-octadecatrienoic acid	C18:3n-6,8,10	alpha-calendic acid	CCCCC\\C=C/C=C/C=C/CCCCCCC(O)=O	8E,10E,12Z-octadecatrienoic acid	Calendic acid	(8E,10E,12Z)-octadeca-8,10,12-trienoic acid	278.42960	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11H,2-5,12-17H2,1H3,(H,19,20)/b7-6-,9-8+,11-10+	DQGMPXYVZZCNDQ-KBPWROHVSA-N	C18H30O2	Calendulic acid		chebi:36009	chebi:61160		wikipedia	Calendic_acid;	;hmdb	HMDB30962;	;formula	C18H30O2;	;lipid_maps_instance	LMFA01030144;	;cas	5204-87-5;	;metacyc	CPD-8228;	;pmid	10622705	6021179	11067856	23327299	24035100;	;reaxys	1726537
chebi:46701				pyrrolidinemonocarboxylic acid		pyrrolidinemonocarboxylic acids		chebi:25384		formula	
chebi:4513		chebi:469386		dicoumarol		C19H12O6	336.29500	3,3'-methanediylbis(4-hydroxy-2H-chromen-2-one)	dicumarol	dicoumarol	3,3'-methylenebis(4-hydroxy-1,2-benzopyrone)	InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2	3,3'-methylen-bis(4-hydroxy-cumarin)	Dicumarol	di-(4-hydroxy-3-coumarinyl)methane	3,3'-methylenebis(4-hydroxy-2H-1-benzopyran-2-one)	Dicoumarol	bis(4-hydroxycoumarin-3-yl)methane	bis-hydroxycoumarin	DOBMPNYZJYQDGZ-UHFFFAOYSA-N	Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12	3,3'-methylenebis(4-hydroxycoumarin)	bis-3,3'-(4-hydroxycoumarinyl)methane	3,3'-methylene-bis(4-hydroxycoumarine)	dicoumarolum				wikipedia	Dicumarol;	;cas	66-76-2;	;lincs	LSM-5884;	;kegg	C00796	D03798;	;formula	C19H12O6;	;beilstein	335444;	;drugbank	DB00266;	;pmid	20480521	6033758	15639223	16700548	19583730	18347135;	;knapsack	C00002467
chebi:23482				cyclohexanones				chebi:36132		
chebi:110863				N-[[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	589.746	C30H43N3O7S	InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h6-8,12-15,17,21-23,28,31,34H,9-11,16,18-20H2,1-5H3/t21-,22-,23-,28-/m1/s1	SCSZUZCJLHTTSJ-TZTMDHJLSA-N		chebi:24995		lincs	LSM-22307;	;formula	C30H43N3O7S
chebi:106349				N-[[(4S,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide		InChI=1S/C19H27BrN2O5S/c1-12-9-22(13(2)11-23)28(25,26)18-7-6-15(20)8-16(18)27-17(12)10-21(3)19(24)14-4-5-14/h6-8,12-14,17,23H,4-5,9-11H2,1-3H3/t12-,13+,17+/m0/s1	QHGLBWHFCGZTIC-OGHNNQOOSA-N	475.398	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)C3CC3)[C@H](C)CO	C19H27BrN2O5S		chebi:35618		lincs	LSM-17709;	;formula	C19H27BrN2O5S
chebi:89783				DG(20:3(5Z,8Z,11Z)/20:1(11Z)/0:0)		Diacylglycerol	673.062	Diglyceride	Diacylglycerol(20:3n9/20:1n9)	JSFIBSBZSNVLIT-KKQWTLIESA-N	Diacylglycerol(20:3/20:1)	DAG(20:3n9/20:1n9)	Diacylglycerol(40:4)	1-Meadoyl-2-eicosenoyl-sn-glycerol	(2S)-3-hydroxy-2-[(11Z)-icos-11-enoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate	DAG(20:3/20:1)	C43H76O5	DAG(20:3w9/20:1w9)	O(C[C@](CO)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])C(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O	DG(20:3/20:1)	DG(20:3w9/20:1w9)	DG(20:3n9/20:1n9)	DG(40:4)	DAG(40:4)	Diacylglycerol(20:3w9/20:1w9)	InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,23,25,29,31,41,44H,3-16,21-22,24,26-28,30,32-40H2,1-2H3/b19-17-,20-18-,25-23-,31-29-/t41-/m0/s1		chebi:18035		hmdb	HMDB07456;	;pmid	20671299;	;formula	C43H76O5
chebi:27143				tris-L-cysteinyl L-aspartato tetrairon tetrasulfide		tetra-mu3-sulfidotris(S-cysteinyliron)(O4-aspartatoiron)	tris-L-cysteinyl L-aspartato tetrairon tetrasulfide		chebi:21137		
chebi:120466				4-(dimethylamino)benzoic acid (3,5-dimethyl-4-isoxazolyl)methyl ester		C15H18N2O3	274.316	CC1=C(C(=NO1)C)COC(=O)C2=CC=C(C=C2)N(C)C	InChI=1S/C15H18N2O3/c1-10-14(11(2)20-16-10)9-19-15(18)12-5-7-13(8-6-12)17(3)4/h5-8H,9H2,1-4H3	KCXPSUQLGVGEGL-UHFFFAOYSA-N		chebi:36054		lincs	LSM-31909;	;formula	C15H18N2O3
chebi:133559				3-hydroxypyridine sulfate		175.164	BDERIBJTVYFANV-UHFFFAOYSA-N	3-pyridinol sulfate	InChI=1S/C5H5NO4S/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H,7,8,9)	C5H5NO4S	pyridin-3-yl hydrogen sulfate	C=1C=NC=C(C1)OS(O)(=O)=O		chebi:37919		reaxys	1452643;	;formula	C5H5NO4S
chebi:73347				Ala-Gln-Pro		L-Ala-L-Gln-L-Pro	CZPAHAKGPDUIPJ-CIUDSAMLSA-N	C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(O)=O	A-Q-P	314.33760	L-alanyl-L-glutaminyl-L-proline	C13H22N4O5	InChI=1S/C13H22N4O5/c1-7(14)11(19)16-8(4-5-10(15)18)12(20)17-6-2-3-9(17)13(21)22/h7-9H,2-6,14H2,1H3,(H2,15,18)(H,16,19)(H,21,22)/t7-,8-,9-/m0/s1	AQP		chebi:47923		reaxys	4822490;	;formula	C13H22N4O5
chebi:38604				pyrimidifen		C20H28ClN3O2	pyrimidifen	377.90804	5-chloro-N-{2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]ethyl}-6-ethylpyrimidin-4-amine	5-chloro-N-(2-(4-(2-ethoxyethyl)-2,3-dimethylphenoxy)ethyl)-6-ethyl-4-pyrimidinamine	CCOCCc1ccc(OCCNc2ncnc(CC)c2Cl)c(C)c1C	InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24)	ITKAIUGKVKDENI-UHFFFAOYSA-N				cas	105779-78-0;	;kegg	C18603;	;formula	C20H28ClN3O2
chebi:99934				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(1-oxo-2-phenylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		C28H34N2O5	C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)CC3=CC=CC=C3)O)O[C@H]1CC(=O)NC4CC5=CC=CC=C5C4	JKLIXGQQXOXZKK-FXSWLTOZSA-N	InChI=1S/C28H34N2O5/c31-23-16-30(28(33)12-19-6-2-1-3-7-19)25-11-10-24(35-26(25)18-34-17-23)15-27(32)29-22-13-20-8-4-5-9-21(20)14-22/h1-9,22-26,31H,10-18H2,(H,29,32)/t23-,24-,25+,26-/m1/s1	478.581		chebi:22160		lincs	LSM-11313;	;formula	C28H34N2O5
chebi:130094				LSM-41644		XJAHBTLOJHBYDS-FUHWJXTLSA-N	InChI=1S/C19H26N2O4S/c1-4-6-14-7-9-15(10-8-14)18-16(11-22)21(26(3,24)25)19(18)12-20(13-19)17(23)5-2/h4,6-10,16,18,22H,5,11-13H2,1-3H3/t16-,18+/m0/s1	378.488	C19H26N2O4S	CCC(=O)N1CC2(C1)[C@@H]([C@@H](N2S(=O)(=O)C)CO)C3=CC=C(C=C3)C=CC				lincs	LSM-41644;	;formula	C19H26N2O4S
chebi:58295				S-acetylcysteaminium		InChI=1S/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3/p+1	CC(=O)SCC[NH3+]	S-acetylcysteaminium(1+)	YBWLIIDAKFNRBL-UHFFFAOYSA-O	2-(acetylsulfanyl)ethanaminium	120.19300	C4H10NOS	S-acetylcysteaminium cation				formula	C4H10NOS
chebi:74438				N-undecanoylglycine		(undecanoylamino)acetic acid	InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-8-9-10-12(15)14-11-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17)	HEUQYIQQCNOXOG-UHFFFAOYSA-N	243.34250	C13H25NO3	2-undecanamidoacetic acid	undecanamidoacetic acid	Acylglycine C:11	CCCCCCCCCCC(=O)NCC(O)=O	N-undecanoylglycine		chebi:29348	chebi:16180		hmdb	HMDB13286;	;reaxys	6720818;	;formula	C13H25NO3
chebi:47175				N-cyclohexyl-4-[4-(3,4-dichlorophenyl)-2-piperidin-4-yl-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine		513.50470	N-cyclohexyl-4-[4-(3,4-dichlorophenyl)-2-piperidin-4-yl-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine	CYCLOHEXYL-{4-[5-(3,4-DICHLOROPHENYL)-2-PIPERIDIN-4-YL-3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL}AMINE	C27H34Cl2N6		chebi:23697		pdbechem	880;	;formula	C27H34Cl2N6
chebi:122873				2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		C23H27FN2O6S	478.536	CCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F	XRZWMSINEDMJNA-CTZMOBNVSA-N	InChI=1S/C23H27FN2O6S/c1-2-9-25-22(28)12-16-11-19-18-10-15(5-8-20(18)32-23(19)21(13-27)31-16)26-33(29,30)17-6-3-14(24)4-7-17/h3-8,10,16,19,21,23,26-27H,2,9,11-13H2,1H3,(H,25,28)/t16-,19+,21+,23-/m1/s1		chebi:35358		lincs	LSM-34316;	;formula	C23H27FN2O6S
chebi:122565				N-[(4R,7R,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C	InChI=1S/C26H39N3O5/c1-6-7-24(30)27-20-10-11-22-21(13-20)26(32)28(4)15-23(33-5)17(2)14-29(18(3)16-34-22)25(31)12-19-8-9-19/h10-11,13,17-19,23H,6-9,12,14-16H2,1-5H3,(H,27,30)/t17-,18-,23-/m1/s1	C26H39N3O5	MQBPYFVBIBWVKN-PMAPCBKXSA-N	473.606		chebi:24995		lincs	LSM-34008;	;formula	C26H39N3O5
chebi:7747				Oleuropein		RFWGABANNQMHMZ-AGKURNLASA-N	COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\\C(=C/C)[C@@H]1CC(=O)OCCc1ccc(O)c(O)c1	C25H32O13	540.515	InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24+,25-/m0/s1	Oleuropein				cas	32619-42-4;	;kegg	C09794;	;knapsack	C00003093;	;formula	C25H32O13
chebi:64896				O-(pantetheine-4'-phosphoryl)serine		JVRAFVIBQUUZKZ-ONGXEEELSA-N	O-(hydroxy{[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl]oxy}phosphoryl)-L-serine	InChI=1S/C14H28N3O9PS/c1-14(2,8-26-27(23,24)25-7-9(15)13(21)22)11(19)12(20)17-4-3-10(18)16-5-6-28/h9,11,19,28H,3-8,15H2,1-2H3,(H,16,18)(H,17,20)(H,21,22)(H,23,24)/t9-,11-/m0/s1	CC(C)(COP(O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS	445.42600	O-(pantetheine-4'-phosphoryl)-L-serine	C14H28N3O9PS		chebi:83822		formula	C14H28N3O9PS
chebi:52527				5-methyl-L-tryptophan		218.25180	HUNCSWANZMJLPM-JTQLQIEISA-N	Cc1ccc2[nH]cc(C[C@H](N)C(O)=O)c2c1	InChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)/t10-/m0/s1	C12H14N2O2		chebi:52524		beilstein	5953857;	;formula	C12H14N2O2
chebi:28934		chebi:23937	chebi:10007		vitamin D2		vitamin D2	ercalciol	ergocalciferolum	C28H44O	[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)\\C=C\\[C@H](C)C(C)C	Vitamin D2	396.64836	(5Z,7E,22E)-(3S)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol	viosterol	activated ergosterol	Vitamina D2	ergocalciferol	MECHNRXZTMCUDQ-RKHKHRCZSA-N	Ergocalciferol	InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1	(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol	(3beta,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol	calciferol	(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol	oleovitamin D2				wikipedia	Ergocalciferol;	;pdbechem	D2V;	;kegg	D00187	C05441;	;formula	C28H44O;	;lipid_maps_instance	LMST03010001	LMST03010000;	;beilstein	1916682;	;patent	US1680818	US1902785	US2030792	US1871136;	;metacyc	VITAMIN_D2;	;cas	50-14-6;	;hmdb	HMDB00900;	;gmelin	1310395;	;drugbank	DB00153;	;pmid	24854739	24362707	24780068
chebi:64202				methiothepin maleate		Metitepine maleate	OC(=O)\\C=C/C(O)=O.CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1	C24H28N2O4S2	1-methyl-4-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazinediium (2Z)-but-2-enedioate	IWDBEHWZGDSFHR-BTJKTKAUSA-N	InChI=1S/C20H24N2S2.C4H4O4/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20;5-3(6)1-2-4(7)8/h3-8,14,18H,9-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-	1-methyl-4-[8-(methylthio)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine (2Z)-but-2-enedioate	1-methyl-4-[8-(methylthio)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine maleate	1-methyl-4-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine maleate	1-(10,11-Dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methylpiperazine maleate	1-methyl-4-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine (2Z)-but-2-enedioate	1-methyl-4-[8-(methylthio)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazinediium (2Z)-but-2-enedioate	8-Methylthio-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate	472.62000				cas	19728-88-2;	;reaxys	4119981;	;formula	C24H28N2O4S2;	;pmid	2142373	6448038	2138403	18480175	554040
chebi:50784				pivalate ester		trimethylacetate esters	2,2-dimethylpropionate esters	pivalate esters	pivalate ester	2,2-dimethylpropanoate esters	2,2-dimethylpropanoate ester	2,2-dimethylpropionate ester	trimethylacetate ester		chebi:33308		
chebi:30126				tetrafluorochlorine(1+)		[ClF4](+)	tetrafluoridochlorine(1+)	111.44631	ClF4	FSKFOWYIDMDIKP-UHFFFAOYSA-N	F[Cl+](F)(F)F	InChI=1S/ClF4/c2-1(3,4)5/q+1	ClF4(+)				gmelin	100893;	;formula	ClF4
chebi:108727				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1-methyl-4-imidazolesulfonamide		C20H29N5O5S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C20H29N5O5S/c1-13-9-25(14(2)11-26)20(27)15-6-5-7-16(19(15)30-17(13)8-21-3)23-31(28,29)18-10-24(4)12-22-18/h5-7,10,12-14,17,21,23,26H,8-9,11H2,1-4H3/t13-,14+,17-/m1/s1	KOTZITAVGRXIOH-JKIFEVAISA-N	451.542		chebi:35358		lincs	LSM-20126;	;formula	C20H29N5O5S
chebi:21509				N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine		N-acetyl-D-galactosaminyl-N-acetylneuraminyl-D-galactosyl-D-glucosyl-N-acylsphingosine		chebi:51013		
chebi:76080				1-O-arachidonoyl-N-acetylsphingosine		C40H69NO4	1-20:4(omega-6)-NAS	627.98020	1-arachidonoyl-N-acetylsphingosine	(2S,3R,4E)-2-acetamido-3-hydroxyoctadec-4-en-1-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	InChI=1S/C40H69NO4/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-40(44)45-36-38(41-37(3)42)39(43)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2/h12,14,18-19,21,23,27,29,32,34,38-39,43H,4-11,13,15-17,20,22,24-26,28,30-31,33,35-36H2,1-3H3,(H,41,42)/b14-12-,19-18-,23-21-,29-27-,34-32+/t38-,39+/m0/s1	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC)NC(C)=O	1-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-N-acetylsphingosine	1-(5Z,8Z,11Z,14Z)-icosatetraenoyl-N-acetylsphingosine	CMAAWROGDNJKGL-HLDXBUSGSA-N		chebi:84483		formula	C40H69NO4
chebi:90508				beta-D-GlcpNAc-(1->3)-alpha-L-Fucp		InChI=1S/C14H25NO10/c1-4-8(18)12(11(21)13(22)23-4)25-14-7(15-5(2)17)10(20)9(19)6(3-16)24-14/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8+,9+,10+,11-,12+,13+,14-/m0/s1	HBQZBZNKLLIOSH-QLAGSXOSSA-N	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-L-fucopyranose	beta-D-GlcpNAc-(1->3)-alpha-L-Fucp	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-galactopyranos	GlcNAcbeta1-3Fucalpha	N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-L-fucose	GlcNAcb1-3Fuca	367.350	C14H25NO10	3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-6-deoxy-alpha-L-galactopyranose	3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-alpha-L-fucopyranose	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@H]2[C@@H]([C@@H](O[C@H]([C@H]2O)C)O)O				pmid	25568069;	;formula	C14H25NO10
chebi:119804				3-(1H-indol-3-yl)-2-(4-oxopent-2-en-2-ylamino)propanoic acid		InChI=1S/C16H18N2O3/c1-10(7-11(2)19)18-15(16(20)21)8-12-9-17-14-6-4-3-5-13(12)14/h3-7,9,15,17-18H,8H2,1-2H3,(H,20,21)	286.326	HEBNEQXWFBLWSC-UHFFFAOYSA-N	CC(=CC(=O)C)NC(CC1=CNC2=CC=CC=C21)C(=O)O	C16H18N2O3		chebi:33704		lincs	LSM-31248;	;formula	C16H18N2O3
chebi:68912				cucurbitacin K 2-O-beta-D-glucopyranoside		C36H54O13	694.80620	CC(C)(O)[C@@H](O)CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	(4R,9beta,16alpha,24S)-16,20,24,25-tetrahydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5-dien-2-yl beta-D-glucopyranoside	XPEAYHKXEWXAKV-JYUIKDNMSA-N	InChI=1S/C36H54O13/c1-31(2)16-9-10-21-33(5)13-18(38)28(36(8,47)23(40)12-22(39)32(3,4)46)34(33,6)14-24(41)35(21,7)17(16)11-19(29(31)45)48-30-27(44)26(43)25(42)20(15-37)49-30/h9,11,17-18,20-22,25-28,30,37-39,42-44,46-47H,10,12-15H2,1-8H3/t17-,18-,20-,21+,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1		chebi:22798		pmid	22044245;	;formula	C36H54O13;	;reaxys	9110252
chebi:36039				icosa-5,8,10,14-tetraenoic acid		5,8,10,14-18:4	5,8,10,14-eicosatetraenoic acids	InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,10-13,15-16H,2-5,8-9,14,17-19H2,1H3,(H,21,22)	icosa-5,8,10,14-tetraenoic acids	5,8,10,14-eicosatetraenoic acid	icosa-5,8,10,14-tetraenoic acid	C18:4, n-6,10,12,15	eicosa-5,8,10,14-tetraenoic acids	C20H32O2	[H]C(CCC=C([H])C=C([H])CC=C([H])CCCC(O)=O)=CCCCCC	304.46688	5,8,10,14-icosatetraenoic acid	ZRVOHYJWSYEIDY-UHFFFAOYSA-N	5,8,10,14-icosatetraenoic acids	eicosa-5,8,10,14-tetraenoic acid		chebi:36033		formula	C20H32O2
chebi:72372				phosphatidylserine 44:1-OH(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	C50H95NO11P	PS 44:1-OH	917.2682	phosphatidylserine(44:1-OH)	PS(44:1-OH)		chebi:57262		formula	C50H95NO11P
chebi:4770				Eleganin		Eleganin	434.437	RPCAPUZHOOCZMO-ALPYKIIRSA-N	C22H26O9	InChI=1S/C22H26O9/c1-10(5-6-27-12(3)24)20(25)29-15-8-22(4)19(31-22)18-17(30-18)13(9-23)7-14-16(15)11(2)21(26)28-14/h5,7,14-19,23H,2,6,8-9H2,1,3-4H3/b10-5-,13-7-/t14-,15-,16+,17+,18+,19-,22-/m1/s1	CC(=O)OC\\C=C(\\C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2[C@H]2O[C@H]2\\C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12				cas	57498-84-7;	;kegg	C09401;	;knapsack	C00003253;	;formula	C22H26O9
chebi:4208				D-mannopyranose		Seminose	WQZGKKKJIJFFOK-QTVWNMPRSA-N	mannopyranose	Carubinose	D-Mannose	C6H12O6	D-mannopyranose	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1	OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O	D-mannose	180.15590		chebi:17608	chebi:16024	chebi:37683		wikipedia	Mannose;	;cas	530-26-7;	;kegg	C00159;	;hmdb	HMDB00169;	;gmelin	83255;	;formula	C6H12O6;	;beilstein	1423215;	;reaxys	1423215;	;pmid	11414367	19913595	16154739	17439666	7540499	9488699	23623960	7504304	17336832;	;knapsack	C00001126;	;metacyc	MANNOSE
chebi:102409				N-[(2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		C1CC1C(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3	370.443	QCIRQJIZWMFOON-CEXWTWQISA-N	InChI=1S/C21H26N2O4/c24-13-19-18(22-21(26)15-5-6-15)8-7-17(27-19)11-20(25)23-10-9-14-3-1-2-4-16(14)12-23/h1-4,7-8,15,17-19,24H,5-6,9-13H2,(H,22,26)/t17-,18+,19-/m1/s1	C21H26N2O4				lincs	LSM-13760;	;formula	C21H26N2O4
chebi:84274				(E)-dodec-2-enoate		C12H21O2	(2E)-dodec-2-enoate	(2E)-dodecenoate	PAWGRNGPMLVJQH-ZHACJKMWSA-M	InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/p-1/b11-10+	197.294	C(CCCCCCCC)/C=C/C(=O)[O-]		chebi:59558	chebi:2580		pmid	17524985;	;formula	C12H21O2
chebi:31045				1-O-Acetyllycorine		1-O-Acetyllycorine	BIGUPJIJZYZJMV-VIBAHUMZSA-N	329.348	CC(=O)O[C@@H]1[C@@H](O)C=C2CCN3Cc4cc5OCOc5cc4[C@H]1[C@@H]23	InChI=1S/C18H19NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,13,16-18,21H,2-3,7-8H2,1H3/t13-,16-,17+,18+/m0/s1	C18H19NO5				kegg	C12166;	;knapsack	C00024351;	;formula	C18H19NO5
chebi:51064				(S)-amphetamine sulfate		Dextroamphetamine sulfate	(C9H13N)2.H2SO4	D-Benzedrine sulfate	(+)-Amphetamine sulfate	bis{(2S)-1-phenylpropan-2-amine} sulfate	PYHRZPFZZDCOPH-QXGOIDDHSA-N	D-Betaphedrine	Dextro-1-phenyl-2-amino-propane sulfate	(+)-alpha-Methylphenethylamine sulfate (2:1)	C18H28N2O4S	(+)-Amphetamine sulphate	368.49200	Dextro-beta-phenylisopropylamine sulfate	(+)-Amitrene	D-Amphetamine sulfate	[H+].[H+].[O-]S([O-])(=O)=O.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1	Dexamphetamine sulfate	(S)-alpha-Methylbenzeneethanamine sulfate	Dextro-Profetamine	InChI=1S/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/t2*8-;/m00./s1	Dextro-alpha-methylphenethylamine sulfate	Dextroamphetamine sulphate		chebi:51063		cas	51-63-8;	;drugbank	DB01576;	;kegg	D02078;	;beilstein	6493746;	;formula	C18H28N2O4S	(C9H13N)2.H2SO4
chebi:133027				salicyluric beta-D-glucuronide(1-)		salicyluric glucuronide(1-)	1-O-salicyluroyl-beta-D-glucuronate	370.289	InChI=1S/C15H17NO10/c17-7-4-2-1-3-6(7)13(22)16-5-8(18)25-15-11(21)9(19)10(20)12(26-15)14(23)24/h1-4,9-12,15,17,19-21H,5H2,(H,16,22)(H,23,24)/p-1/t9-,10-,11+,12-,15+/m0/s1	1-O-[N-(2-hydroxybenzoyl)glycyl]-beta-D-glucopyranuronate	OEPADIDIUZTYOX-QKZHPOIUSA-M	C15H16NO10	[C@H]1(C([O-])=O)O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)OC(=O)CNC(C2=C(C=CC=C2)O)=O	1-O-[N-(2-hydroxybenzoyl)glycyl]-beta-D-glucuronate		chebi:63551		formula	C15H16NO10
chebi:5765				Horhammericine		368.427	InChI=1S/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/t11?,15?,17?,19-,20+,21+/m1/s1	C21H24N2O4	COC(=O)C1=C2Nc3ccccc3[C@@]22CCN3CC4OC4[C@](C1)(C(C)O)[C@@H]23	Horhammericine	QVNXPWJNUKKMHP-SJSDVCPDSA-N				kegg	C11677;	;formula	C21H24N2O4
chebi:85336				D-glucaro-1,4-lactone(1-)		O[C@@H]([C@H]1OC(=O)[C@H](O)[C@H]1O)C([O-])=O	C6H7O7	191.11610	(2S)-[(2S,3R,4R)-3,4-dihydroxy-5-oxotetrahydrofuran-2-yl](hydroxy)acetate	InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3+,4+/m1/s1	XECPAIJNBXCOBO-MMPJQOAZSA-M	D-glucaro-1,4-lactone		chebi:33721		metacyc	CPD-17141;	;formula	C6H7O7;	;pmid	22493433
chebi:102102				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C28H34N2O7	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	InChI=1S/C28H34N2O7/c1-34-23-5-3-2-4-18(23)15-29-26(32)14-20-13-22-21-12-19(30-28(33)17-8-10-35-11-9-17)6-7-24(21)37-27(22)25(16-31)36-20/h2-7,12,17,20,22,25,27,31H,8-11,13-16H2,1H3,(H,29,32)(H,30,33)/t20-,22-,25+,27+/m0/s1	FSAONXZLMNAVLZ-ZTQIFVIOSA-N	510.580				lincs	LSM-13462;	;formula	C28H34N2O7
chebi:114588				4-[2-[(2,4-dichlorophenyl)methylthio]-6-methyl-4-pyrimidinyl]morpholine		C16H17Cl2N3OS	370.298	InChI=1S/C16H17Cl2N3OS/c1-11-8-15(21-4-6-22-7-5-21)20-16(19-11)23-10-12-2-3-13(17)9-14(12)18/h2-3,8-9H,4-7,10H2,1H3	AGCSFEMNYLPWSY-UHFFFAOYSA-N	CC1=CC(=NC(=N1)SCC2=C(C=C(C=C2)Cl)Cl)N3CCOCC3		chebi:23697		lincs	LSM-26050;	;formula	C16H17Cl2N3OS
chebi:97204				N-[(2R,3S,6S)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-fluorobenzenesulfonamide		INJNPRWYOQJIJD-BVSLBCMMSA-N	InChI=1S/C23H27FN4O4S/c24-20-8-4-5-9-23(20)33(30,31)26-21-11-10-19(32-22(21)16-29)12-13-28-15-18(25-27-28)14-17-6-2-1-3-7-17/h1-9,15,19,21-22,26,29H,10-14,16H2/t19-,21-,22-/m0/s1	C1C[C@@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)CC3=CC=CC=C3)CO)NS(=O)(=O)C4=CC=CC=C4F	C23H27FN4O4S	474.550				lincs	LSM-8583;	;formula	C23H27FN4O4S
chebi:45912				D-threonate		THREONATE ION	OC[C@@H](O)[C@H](O)C([O-])=O	135.09538	JPIJQSOTBSSVTP-GBXIJSLDSA-M	(2S,3R)-2,3,4-trihydroxybutanoate	C4H7O5	InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m1/s1		chebi:15243		beilstein	4664613;	;pdbechem	THE;	;formula	C4H7O5
chebi:111017				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C29H41N3O5	InChI=1S/C29H41N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,33H,8-10,15,17-19H2,1-4H3,(H,31,34)/t20-,21-,22+,27-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC	511.654	AOLQWFIMADKXQA-RRHHDSEZSA-N		chebi:24995		lincs	LSM-22460;	;formula	C29H41N3O5
chebi:52807				C5-indocyanine cation		C29H35N2	[H]C(=C([H])C([H])=C1N(CC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CC)c2ccccc2C1(C)C	InChI=1S/C29H35N2/c1-7-30-24-18-14-12-16-22(24)28(3,4)26(30)20-10-9-11-21-27-29(5,6)23-17-13-15-19-25(23)31(27)8-2/h9-21H,7-8H2,1-6H3/q+1	KYFRKHUJZPDPDS-UHFFFAOYSA-N	411.60160	1-ethyl-2-[5-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indolium		chebi:37989		formula	C29H35N2
chebi:34119				1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenedioyl)-sn-glycero-3-phosphatidylcholine		CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)\\C=C\\C(O)=O	InChI=1S/C32H60NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31(37)41-26-29(27-43-45(39,40)42-25-24-33(2,3)4)44-32(38)21-18-19-28(34)22-23-30(35)36/h22-23,28-29,34H,5-21,24-27H2,1-4H3,(H-,35,36,39,40)/b23-22+	URBBRAZIPCKXJD-GHVJWSGMSA-N	1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenedioyl)-sn-glycero-3-phosphatidylcholine	C32H60NO11P	665.794		chebi:57643		kegg	C13898;	;formula	C32H60NO11P
chebi:50614				(S)-gamma-amino-gamma-cyanobutanoic acid		InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1	C5H8N2O2	128.12930	N[C@@H](CCC(O)=O)C#N	DXWQLTOXWVWMOH-BYPYZUCNSA-N	(4S)-4-amino-4-cyanobutanoic acid		chebi:28474		beilstein	6694377;	;formula	C5H8N2O2
chebi:51343				ampicillin benzathine		N,N'-dibenzylethane-1,2-diaminium bis{6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate}	benzathine ampicillin	C48H58N8O8S2	ampicillin N,N'-dibenzylethylenediamine salt	939.15524	RHKWJSNGCNASTF-PHGYPNQBSA-N	InChI=1S/2C16H19N3O4S.C16H20N2/c2*1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);1-10,17-18H,11-14H2/t2*9-,10-,11+,14-;/m11./s1	[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O				cas	33276-75-4;	;formula	C48H58N8O8S2
chebi:86890				lignin cw compound-85		InChI=1S/C31H32O10/c1-20(32)38-19-29(41-26-9-7-6-8-25(26)35-3)31(23-13-16-27(39-21(2)33)28(18-23)36-4)40-24-14-10-22(11-15-24)12-17-30(34)37-5/h6-18,29,31H,19H2,1-5H3/b17-12+	C31H32O10	564.199547224	LYVTUZLQLNFYFO-SFQUDFHCSA-N	CC(=O)OCC(C(C=1C=CC(=C(C1)OC)OC(C)=O)OC2=CC=C(C=C2)/C=C/C(=O)OC)OC3=CC=CC=C3OC		chebi:36087		formula	C31H32O10
chebi:65364				15-acetoxyorbiculin G		(3R,5S,5aR,6R,7S,9R,9aS,10R)-6-(acetyloxy)-5a-[(acetyloxy)methyl]-2,2,9-trimethyloctahydro-2H-3,9a-methano-1-benzoxepine-5,7,10-triyl tribenzoate	698.75490	InChI=1S/C40H42O11/c1-24-21-31(48-35(43)27-15-9-6-10-16-27)34(47-26(3)42)39(23-46-25(2)41)32(49-36(44)28-17-11-7-12-18-28)22-30-33(40(24,39)51-38(30,4)5)50-37(45)29-19-13-8-14-20-29/h6-20,24,30-34H,21-23H2,1-5H3/t24-,30-,31+,32+,33-,34+,39-,40-/m1/s1	[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1)OC(=O)c1ccccc1	YOWBCRNBOMRTPW-NPIRVHPYSA-N	C40H42O11		chebi:36054	chebi:37407		reaxys	18842487;	;formula	C40H42O11;	;pmid	18471021
chebi:80414				R.g.-Keto I		COC(C)(C)CCC(=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCC=C(C)C	KAWQESUNKWSPBA-NMWBISKFSA-N	InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-27-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-28-38(7)29-18-30-39(8)40(42)31-32-41(9,10)43-11/h12-13,15-21,23-30H,14,22,31-32H2,1-11H3/b13-12+,23-15+,24-16+,27-17+,29-18+,34-20+,35-21+,36-25+,37-26+,38-28+,39-30+	C41H58O2	582.89800				kegg	C16277;	;knapsack	C00022999;	;formula	C41H58O2
chebi:73698				Val-Asn		V-N	valylasparagine	231.24900	VN	C9H17N3O4	L-Val-L-Asn	CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O	WITCOKQIPFWQQD-FSPLSTOPSA-N	L-valyl-L-asparagine	InChI=1S/C9H17N3O4/c1-4(2)7(11)8(14)12-5(9(15)16)3-6(10)13/h4-5,7H,3,11H2,1-2H3,(H2,10,13)(H,12,14)(H,15,16)/t5-,7-/m0/s1		chebi:46761		hmdb	HMDB29122;	;reaxys	6330828;	;formula	C9H17N3O4
chebi:59242				flucofuron		ABOVRDBEJDIBMZ-UHFFFAOYSA-N	1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]urea	417.13300	FC(F)(F)c1cc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)ccc1Cl	1,3-bis(4-chloro-alpha,alpha,alpha-trifluoro-m-tolyl)urea	N,N'-bis[4-chloro-3-(trifluoromethyl)phenyl]urea	C15H8Cl2F6N2O	InChI=1S/C15H8Cl2F6N2O/c16-11-3-1-7(5-9(11)14(18,19)20)24-13(26)25-8-2-4-12(17)10(6-8)15(21,22)23/h1-6H,(H2,24,25,26)	1,3-Bis(4-chloro-alpha,alpha,alpha-trifluoro-m-tolyl)urea				cas	370-50-3;	;formula	C15H8Cl2F6N2O;	;pesticides	flucofuron;	;beilstein	2189316;	;reaxys	2189316;	;pmid	8841454
chebi:129376				(1S,2aS,8bS)-N-(2-fluorophenyl)-1-(hydroxymethyl)-2-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		341.380	InChI=1S/C19H20FN3O2/c1-22-16-10-23(19(25)21-14-8-4-3-7-13(14)20)15-9-5-2-6-12(15)18(16)17(22)11-24/h2-9,16-18,24H,10-11H2,1H3,(H,21,25)/t16-,17-,18+/m1/s1	FAUCFBZLQVVXHI-KURKYZTESA-N	CN1[C@@H]2CN(C3=CC=CC=C3[C@@H]2[C@H]1CO)C(=O)NC4=CC=CC=C4F	C19H20FN3O2				lincs	LSM-40927;	;formula	C19H20FN3O2
chebi:101514				(3R,6aS,8S,10aS)-N-(4-chlorophenyl)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		InChI=1S/C25H36ClN3O5/c26-18-6-8-19(9-7-18)28-25(32)29-14-20(30)15-33-16-23-22(29)11-10-21(34-23)12-24(31)27-13-17-4-2-1-3-5-17/h6-9,17,20-23,30H,1-5,10-16H2,(H,27,31)(H,28,32)/t20-,21+,22+,23-/m1/s1	494.024	SYCYKHHPUCXRJT-WZYRSQIMSA-N	C25H36ClN3O5	C1CCC(CC1)CNC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)NC4=CC=C(C=C4)Cl)O				lincs	LSM-12877;	;formula	C25H36ClN3O5
chebi:92021				4-chlorobenzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		InChI=1S/C23H15ClN2O3S/c24-18-12-10-17(11-13-18)22(27)28-14-3-4-15-30-23-26-25-21(29-23)20-9-5-7-16-6-1-2-8-19(16)20/h1-2,5-13H,14-15H2	C23H15ClN2O3S	434.897	C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CC=C(C=C4)Cl	ARXGQLDPZZWOCY-UHFFFAOYSA-N				lincs	LSM-1994;	;formula	C23H15ClN2O3S
chebi:52651				leptomycin		leptomycins		chebi:24654	chebi:26208	chebi:35819	chebi:25000	chebi:59644	chebi:27283	chebi:79020		cas	88026-21-5;	;pmid	6874586;	;formula	
chebi:80837				Isoelemicin		RRXOQHQFJOQLQR-AATRIKPKSA-N	208.25360	InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3/b6-5+	C12H16O3	COc1cc(cc(OC)c1OC)\\C=C\\C				cas	5273-85-8;	;kegg	C16975;	;formula	C12H16O3
chebi:98122				1-[(2R,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-3-(4-fluorophenyl)-1-methylurea		OEVRCWMHWGKQED-PNCHPQGNSA-N	465.989	C[C@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@H](CN(C)C(=O)NC2=CC=C(C=C2)F)OC	C24H33ClFN3O3	InChI=1S/C24H33ClFN3O3/c1-17(13-29(18(2)16-30)14-19-7-5-6-8-22(19)25)23(32-4)15-28(3)24(31)27-21-11-9-20(26)10-12-21/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,27,31)/t17-,18-,23+/m1/s1				lincs	LSM-9501;	;formula	C24H33ClFN3O3
chebi:125970				1-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		InChI=1S/C22H36N4O4/c1-14(2)23-22(29)24-18-7-8-19-17(9-18)10-21(28)26(16(4)13-27)11-15(3)20(30-19)12-25(5)6/h7-9,14-16,20,27H,10-13H2,1-6H3,(H2,23,24,29)/t15-,16+,20+/m1/s1	C22H36N4O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C)[C@@H](C)CO	420.546	VNWGQZGENSFMNJ-GUXCAODWSA-N		chebi:35618		lincs	LSM-37537;	;formula	C22H36N4O4
chebi:119557				N-[[(4S,5S)-8-(2-cyclopentylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide		InChI=1S/C30H38N2O5S/c1-22-19-32(23(2)21-33)38(35,36)29-16-15-26(14-13-24-9-7-8-10-24)17-27(29)37-28(22)20-31(3)30(34)18-25-11-5-4-6-12-25/h4-6,11-12,15-17,22-24,28,33H,7-10,18-21H2,1-3H3/t22-,23+,28+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@H](C)CO	538.700	OOYLJRYZMKTJGR-SXDGJLEOSA-N	C30H38N2O5S		chebi:22160		lincs	LSM-31004;	;formula	C30H38N2O5S
chebi:71047				3-hydroxybenzenesulfonic acid		3-hydroxybenzenesulfonic acid	C6H6O4S	ZCLXQTGLKVQKFD-UHFFFAOYSA-N	InChI=1S/C6H6O4S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4,7H,(H,8,9,10)	174.17400	Oc1cccc(c1)S(O)(=O)=O	phenol-3-sulfonic acid	m-hydroxybenzenesulfonic acid	m-phenolsulfonic acid		chebi:33555		cas	585-38-6;	;pmid	22770225;	;formula	C6H6O4S;	;reaxys	2209483
chebi:92720				[2-(2,6-dimethylanilino)-2-oxoethyl]-trimethylammonium		CC1=C(C(=CC=C1)C)NC(=O)C[N+](C)(C)C	C13H21N2O	InChI=1S/C13H20N2O/c1-10-7-6-8-11(2)13(10)14-12(16)9-15(3,4)5/h6-8H,9H2,1-5H3/p+1	221.319	QYUXPWDVDMSTKR-UHFFFAOYSA-O		chebi:22475		lincs	LSM-2905;	;formula	C13H21N2O
chebi:68586				beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc		InChI=1S/C28H48N2O21/c1-7(34)29-13-18(39)23(50-27-21(42)19(40)15(36)9(3-31)47-27)11(5-33)49-26(13)45-6-12-17(38)24(14(25(44)46-12)30-8(2)35)51-28-22(43)20(41)16(37)10(4-32)48-28/h9-28,31-33,36-44H,3-6H2,1-2H3,(H,29,34)(H,30,35)/t9-,10-,11-,12-,13-,14-,15+,16+,17+,18-,19+,20+,21-,22-,23-,24-,25?,26-,27+,28+/m1/s1	beta-D-Gal-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-D-GalNAc	CC(=O)N[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	beta-D-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactopyranose	Galbeta1-3-(Galbeta1-4GlcNacbeta1-6)GalNAc	C28H48N2O21	beta-D-galactosyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-D-galactosamine	748.68150	Galb1-4GlcNAcb1-6(Galb1-3)GalNAc	MHEGQAVYSQUJHZ-CYAONYJRSA-N	Galbeta1-3(Galbeta1-4GlcNAcbeta1-6)GalNAc				pmid	19443021	25568069;	;formula	C28H48N2O21
chebi:52323				1,2-dioleoylglycerol		9-octadecenoic acid (Z)-, 1-(hydroxymethyl)-1,2-ethanediyl ester	3-hydroxypropane-1,2-diyl (9Z)bis-octadec-9-enoate	1,2-Diolein	C39H72O5	InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-	620.98600	AFSHUZFNMVJNKX-CLFAGFIQSA-N	CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1,2-di-(9Z-octadecenoyl)-glycerol		chebi:49172		beilstein	1730458;	;cas	2442-61-7;	;formula	C39H72O5
chebi:68232				(Z)-ligustilide		C12H14O2	IQVQXVFMNOFTMU-FLIBITNWSA-N	CCC\\C=C1OC(=O)C2=C/1CCC=C2	1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-	InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8-	190.23840		chebi:50523		cas	4431-01-0;	;kegg	C16987;	;pmid	20879744;	;formula	C12H14O2
chebi:125961				1-[(2S,3R)-2-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(3-pyridinyl)ethanone		C25H29N3O4	C1COCCC1C(=O)N2[C@@H]([C@H](C23CN(C3)C(=O)CC4=CN=CC=C4)C5=CC=CC=C5)CO	InChI=1S/C25H29N3O4/c29-15-21-23(19-6-2-1-3-7-19)25(28(21)24(31)20-8-11-32-12-9-20)16-27(17-25)22(30)13-18-5-4-10-26-14-18/h1-7,10,14,20-21,23,29H,8-9,11-13,15-17H2/t21-,23-/m1/s1	NBXDACJPDTYBQC-FYYLOGMGSA-N	435.516				lincs	LSM-37528;	;formula	C25H29N3O4
chebi:95738				2-fluoro-N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C28H29FN4O5S/c1-19-16-33(20(2)18-34)28(35)23-13-22(11-10-21-7-6-12-30-14-21)15-31-27(23)38-25(19)17-32(3)39(36,37)26-9-5-4-8-24(26)29/h4-9,12-15,19-20,25,34H,16-18H2,1-3H3/t19-,20+,25+/m0/s1	C28H29FN4O5S	QUERDMQYNZTGQF-WZOHSFFVSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@H](C)CO	552.619		chebi:35358		lincs	LSM-7117;	;formula	C28H29FN4O5S
chebi:119434				LSM-30883		521.649	VNUWVQZUCWANNH-LZCXECNNSA-N	C30H39N3O5	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OC(C)C)C4=CC=CC=C4N2C)[C@H](C)CO	InChI=1S/C30H39N3O5/c1-19(2)38-30(36)31(5)16-26-20(3)15-33(21(4)17-34)29(35)28-27(23-12-8-7-11-22(23)18-37-26)24-13-9-10-14-25(24)32(28)6/h7-14,19-21,26,34H,15-18H2,1-6H3/t20-,21+,26+/m0/s1		chebi:46867		lincs	LSM-30883;	;formula	C30H39N3O5
chebi:107276				N-(2-chlorophenyl)-4-hydroxy-2-oxo-1-pentyl-3-quinolinecarboxamide		YJWWCLZDOZGSQE-UHFFFAOYSA-N	CCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3Cl)O	384.857	C21H21ClN2O3	InChI=1S/C21H21ClN2O3/c1-2-3-8-13-24-17-12-7-4-9-14(17)19(25)18(21(24)27)20(26)23-16-11-6-5-10-15(16)22/h4-7,9-12,25H,2-3,8,13H2,1H3,(H,23,26)				lincs	LSM-18630;	;formula	C21H21ClN2O3
chebi:5609				Haloalcohol		OC(*)[*]	CH2OXR	Haloalcohol				kegg	C01813;	;formula	CH2OXR
chebi:108030				4-(3-chlorophenyl)-2-oxo-3-(2-quinolinyl)-3-butenoic acid		DWKGOIIGYLCWPS-UHFFFAOYSA-N	C19H12ClNO3	InChI=1S/C19H12ClNO3/c20-14-6-3-4-12(10-14)11-15(18(22)19(23)24)17-9-8-13-5-1-2-7-16(13)21-17/h1-11H,(H,23,24)	C1=CC=C2C(=C1)C=CC(=N2)C(=CC3=CC(=CC=C3)Cl)C(=O)C(=O)O	337.757				lincs	LSM-19407;	;formula	C19H12ClNO3
chebi:96278				3-(2,5-difluorophenyl)-1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		InChI=1S/C26H30F2N4O5/c1-16-13-32(17(2)15-33)25(34)20-10-18(6-5-9-36-4)12-29-24(20)37-23(16)14-31(3)26(35)30-22-11-19(27)7-8-21(22)28/h7-8,10-12,16-17,23,33H,9,13-15H2,1-4H3,(H,30,35)/t16-,17-,23-/m0/s1	SYMAGNSCDPNOSH-QQMNAOGKSA-N	C26H30F2N4O5	516.538	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)NC3=C(C=CC(=C3)F)F)[C@@H](C)CO				lincs	LSM-7657;	;formula	C26H30F2N4O5
chebi:117480				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		InChI=1S/C28H29FN2O7S/c1-36-20-6-3-7-22(12-20)39(34,35)31-19-8-9-25-23(11-19)24-13-21(37-26(16-32)28(24)38-25)14-27(33)30-15-17-4-2-5-18(29)10-17/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24+,26+,28-/m1/s1	GERXZWRQFCUSQI-HWMSKCLUSA-N	556.605	C28H29FN2O7S	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC(=CC=C5)F		chebi:35358		lincs	LSM-28929;	;formula	C28H29FN2O7S
chebi:120953				1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-methyl-2-benzofuranyl)methanone		C17H19NO4	ZEKOVYNKVUBESF-UHFFFAOYSA-N	CC1=C(OC2=CC=CC=C12)C(=O)N3CCC4(CC3)OCCO4	InChI=1S/C17H19NO4/c1-12-13-4-2-3-5-14(13)22-15(12)16(19)18-8-6-17(7-9-18)20-10-11-21-17/h2-5H,6-11H2,1H3	301.338				lincs	LSM-32396;	;formula	C17H19NO4
chebi:65608				ceratamine A		CNc1nc2ccn(C)c(=O)c(Cc3cc(Br)c(OC)c(Br)c3)c2n1	InChI=1S/C17H16Br2N4O2/c1-20-17-21-13-4-5-23(2)16(24)10(14(13)22-17)6-9-7-11(18)15(25-3)12(19)8-9/h4-5,7-8H,6H2,1-3H3,(H,20,22)	HAIJSTYZBPUVSG-UHFFFAOYSA-N	4-(3,5-dibromo-4-methoxybenzyl)-6-methyl-2-(methylamino)imidazo[4,5-d]azepin-5(6H)-one	C17H16Br2N4O2	468.14300		chebi:35618	chebi:32876	chebi:3992		pmid	14627391;	;formula	C17H16Br2N4O2;	;reaxys	9655937
chebi:8389				estrone sodium sulfate		InChI=1S/C18H22O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,15-,16+,18+;/m1./s1	C18H21O5S.Na	372.41211	Estrone sulfate sodium	Estrone-3-sulfate sodium salt	17-Oxoestra-1,3,5(10)-trien-3-yl sodium sulfate	Sodium estrone 3-sulfate	[Na+].[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS([O-])(=O)=O)ccc21	Premarin	VUCAHVBMSFIGAI-ZFINNJDLSA-M	sodium 17-oxoestra-1(10),2,4-trien-3-yl sulfate	Estrone sodium sulfate	Oestrone-3-sulphate sodium salt	Estrogenic substances (conjugated)		chebi:16158		cas	438-67-5;	;drugbank	DB00286;	;kegg	D00312;	;beilstein	3835414;	;formula	C18H21O5S.Na
chebi:114579				N-[[(6-methyl-2-pyridinyl)amino]-oxomethyl]benzamide		InChI=1S/C14H13N3O2/c1-10-6-5-9-12(15-10)16-14(19)17-13(18)11-7-3-2-4-8-11/h2-9H,1H3,(H2,15,16,17,18,19)	255.272	BCLLGYXPSYLYTG-UHFFFAOYSA-N	C14H13N3O2	CC1=NC(=CC=C1)NC(=O)NC(=O)C2=CC=CC=C2		chebi:22723		lincs	LSM-26041;	;formula	C14H13N3O2
chebi:31116				3-hexaprenyl-4-hydroxybenzoic acid		C37H54O3	(all-E)-3-(3,7,11,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-4-hydroxybenzoic acid	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(ccc1O)C(O)=O	LKMQQQABIGIHGL-LAAQXVIISA-N	3-Hexaprenyl-4-hydroxybenzoic acid	3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4-hydroxybenzoic acid	546.82286	InChI=1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/b29-15+,30-17+,31-19+,32-21+,33-23+	all-trans-3-(3,7,11,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-4-hydroxybenzoic acid		chebi:25389		cas	65848-03-5;	;kegg	C13425;	;formula	C37H54O3
chebi:82678				3beta-hydroxy-7-oxo-5beta-cholan-24-oic acid		DXOCDBGWDZAYRQ-QCXZXCEPSA-N	C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@H]1CC3=O	InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,22+,23+,24-/m1/s1	(3beta,5beta)-3-hydroxy-7-oxocholan-24-oic acid	C24H38O4	390.55610				reaxys	3222784;	;formula	C24H38O4;	;lipid_maps_instance	LMST04010151
chebi:121750				N6-(2-furanylmethyl)-N2-(4-methoxyphenyl)-N4-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine		DMBNPDBHMPDUSZ-UHFFFAOYSA-N	InChI=1S/C23H23N7O3/c1-31-18-9-5-16(6-10-18)14-25-30-23-28-21(24-15-20-4-3-13-33-20)27-22(29-23)26-17-7-11-19(32-2)12-8-17/h3-14H,15H2,1-2H3,(H3,24,26,27,28,29,30)	COC1=CC=C(C=C1)C=NNC2=NC(=NC(=N2)NCC3=CC=CO3)NC4=CC=C(C=C4)OC	445.475	C23H23N7O3		chebi:51683		lincs	LSM-33193;	;formula	C23H23N7O3
chebi:34645				clavulone IV		C25H34O7	Clavulone IV	CCCCC\\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C\\C=C/[C@@H](CCC(=O)OC)OC(C)=O	QXSYLWTUKSQQCP-FKVRNRQVSA-N	InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13+/t21-,25-/m0/s1	446.53326	methyl (4R,5Z,7Z,14Z)-4,12-diacetoxy-9-oxo-12alpha-prosta-5,7,10,14-tetraen-1-oate		chebi:47622	chebi:36092	chebi:25248		cas	85611-86-5;	;kegg	C13814;	;formula	C25H34O7;	;lipid_maps_instance	LMFA03120004
chebi:35091				p-Chlorobenzhydrol		C13H11ClO	AJYOOHCNOXWTKJ-UHFFFAOYSA-N	p-Chlorobenzhydrol	218.679	OC(c1ccccc1)c1ccc(Cl)cc1	InChI=1S/C13H11ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H	(4-Chlorophenyl)phenylmethanol				cas	119-56-2;	;kegg	C14672;	;formula	C13H11ClO
chebi:93613				3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one		InChI=1S/C26H36N2O5/c1-27(13-9-19-7-8-22(30-2)23(15-19)31-3)11-6-12-28-14-10-20-16-24(32-4)25(33-5)17-21(20)18-26(28)29/h7-8,15-17H,6,9-14,18H2,1-5H3	CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)CCC3=CC(=C(C=C3)OC)OC	KEDQCFRVSHYKLR-UHFFFAOYSA-N	456.575	C26H36N2O5				lincs	LSM-4072;	;formula	C26H36N2O5
chebi:120666				6,8-dibromo-7-hydroxy-10a-(4-morpholinyl)-3,4,5,5a-tetrahydro-2H-benzofuro[2,3-c]azepin-1-one		462.133	BGQRLZNCFLCUPZ-UHFFFAOYSA-N	C16H18Br2N2O4	InChI=1S/C16H18Br2N2O4/c17-10-8-11-12(13(18)14(10)21)9-2-1-3-19-15(22)16(9,24-11)20-4-6-23-7-5-20/h8-9,21H,1-7H2,(H,19,22)	C1CC2C3=C(C(=C(C=C3OC2(C(=O)NC1)N4CCOCC4)Br)O)Br				lincs	LSM-32108;	;formula	C16H18Br2N2O4
chebi:99225				N-[(1R,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		388.458	InChI=1S/C21H28N2O5/c1-23(2)20(26)10-14-9-16-15-8-13(22-19(25)7-12-3-4-12)5-6-17(15)28-21(16)18(11-24)27-14/h5-6,8,12,14,16,18,21,24H,3-4,7,9-11H2,1-2H3,(H,22,25)/t14-,16+,18+,21-/m0/s1	PPHZKQYZEIZDOF-QYDULMRYSA-N	CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4	C21H28N2O5				lincs	LSM-10604;	;formula	C21H28N2O5
chebi:109113				N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(2-methoxyphenyl)-1-piperazinyl]acetamide		C20H21ClF3N3O2	InChI=1S/C20H21ClF3N3O2/c1-29-18-5-3-2-4-17(18)27-10-8-26(9-11-27)13-19(28)25-14-6-7-16(21)15(12-14)20(22,23)24/h2-7,12H,8-11,13H2,1H3,(H,25,28)	BJGSHJCBKOQDNT-UHFFFAOYSA-N	427.849	COC1=CC=CC=C1N2CCN(CC2)CC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F				lincs	LSM-20511;	;formula	C20H21ClF3N3O2
chebi:5280		chebi:101712		gatifloxacin		COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1	gatifloxacine	gatifloxacino	AM 1155	1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid	1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid	1-cyclopropyl-6-fluoro- 8-methoxy-7-(3-methylpiperazin-1-yl)- 4-oxo-quinoline-3-carboxylic acid	InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)	375.39410	C19H22FN3O4	gatifloxacinum	XUBOMFCQGDBHNK-UHFFFAOYSA-N	gatifloxacin		chebi:26512		wikipedia	Gatifloxacin;	;beilstein	7445861;	;lincs	LSM-5139;	;kegg	D08011	C07661;	;gmelin	2281206;	;formula	C19H22FN3O4;	;patent	EP230295	US4980470;	;cas	112811-59-3;	;drugbank	DB01044;	;pmid	15911273	17116668	17804222	12620077	17157008	16337791	17220425	17116666	17276057	17261623	15125930	17933535	17043131	18304818	12190308	26963935	12904069	17325221	10737746	18078756	16078842	12873512	16759086	17960928	17064062	16554151	17387152	7473575	17043111	15745831	17296740;	;reaxys	7445861
chebi:38349				(7R)-7-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-7,8-dicarba-nido-undecaborane(11)		[H]N([H])c1nc(N([H])[H])c(c(n1)C([H])([H])[H])C([H])([H])[C]123[B]45([H])[B]67([H])[B]89([H])[C]11([H])[B]88%10([H])[B]696([H])[B]474([H])[B]252([H])[B]318([H])[B]%10642[H]	InChI=1S/C8H19B9N4/c1-3-4(5(18)21-6(19)20-3)2-8-7-9-11-10(8)14(8)12(7,8)13(7,9)15(9,11)16(10,11,14)17(12,13,14)15/h7,9-17H,2H2,1H3,(H4,18,19,20,21)	C8H19B9N4	XVJDFUQURIHDSJ-UHFFFAOYSA-N	(S)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)-6-METHYLPYRIMIDINE	5-{[(7R)-7,8-dicarba-nido-undecaborane(11)-7-yl]methyl}-6-methylpyrimidine-2,4-diamine	268.56242		chebi:38348		pdbechem	39B;	;formula	C8H19B9N4
chebi:111509				alpha-L-colitosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine		3,6-dideoxy-alpha-L-xylo-hexopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose	alpha-L-colitosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine	[C@@H]1(O)[C@H](O)[C@H]([C@H](O[C@@H]2[C@H](C(O[C@@H]([C@H]2O)CO)O)NC(C)=O)O[C@@H]1CO)O[C@@H]3O[C@H]([C@H](C[C@@H]3O)O)C	InChI=1S/C20H35NO14/c1-6-8(25)3-9(26)19(31-6)35-17-15(29)13(27)10(4-22)33-20(17)34-16-12(21-7(2)24)18(30)32-11(5-23)14(16)28/h6,8-20,22-23,25-30H,3-5H2,1-2H3,(H,21,24)/t6-,8-,9-,10+,11+,12+,13-,14+,15-,16+,17+,18?,19-,20-/m0/s1	C20H35NO14	513.491	JSTYGXQNHFJXJZ-YUNPFAOVSA-N				pmid	26703456;	;formula	C20H35NO14;	;metacyc	CPD-18920
chebi:105660				N-(2-furanylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide		C15H17NO2S	C1CCC2=C(CC1)SC=C2C(=O)NCC3=CC=CO3	InChI=1S/C15H17NO2S/c17-15(16-9-11-5-4-8-18-11)13-10-19-14-7-3-1-2-6-12(13)14/h4-5,8,10H,1-3,6-7,9H2,(H,16,17)	LDLYKRKLWJUWHW-UHFFFAOYSA-N	275.368				lincs	LSM-17023;	;formula	C15H17NO2S
chebi:62879				2-methylthio-N(6)-(cis-4-hydroxy-Delta(2)-isopentenyl)adenosine		N-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-2-(methylsulfanyl)adenosine	QEWSGVMSLPHELX-RFLXNSOUSA-N	CSc1nc(NC\\C=C(\\C)CO)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	C16H23N5O5S	397.44900	InChI=1S/C16H23N5O5S/c1-8(5-22)3-4-17-13-10-14(20-16(19-13)27-2)21(7-18-10)15-12(25)11(24)9(6-23)26-15/h3,7,9,11-12,15,22-25H,4-6H2,1-2H3,(H,17,19,20)/b8-3-/t9-,11-,12-,15-/m1/s1				reaxys	1232197;	;formula	C16H23N5O5S
chebi:66565				lespeflorin G2		C26H30O5	(6aR,11aR)-9-methoxy-2,10-bis(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,8-diol	[H][C@@]12COc3cc(O)c(CC=C(C)C)cc3[C@]1([H])Oc1c(CC=C(C)C)c(OC)c(O)cc21	422.51340	VFTCTZLSYLIKOO-CPJSRVTESA-N	InChI=1S/C26H30O5/c1-14(2)6-8-16-10-19-23(12-21(16)27)30-13-20-18-11-22(28)26(29-5)17(9-7-15(3)4)24(18)31-25(19)20/h6-7,10-12,20,25,27-28H,8-9,13H2,1-5H3/t20-,25-/m0/s1		chebi:35618	chebi:26377		pmid	19132934;	;formula	C26H30O5;	;reaxys	19089530
chebi:106773				(3R,9R,10R)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C25H43N3O4	InChI=1S/C25H43N3O4/c1-18-15-28(19(2)17-29)25(30)22-14-21(27(6)7)11-12-23(22)32-20(3)10-8-9-13-31-24(18)16-26(4)5/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19-,20-,24+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C	449.628	PQNWFIFCFFWMJI-FIXDAVPBSA-N		chebi:24995		lincs	LSM-18128;	;formula	C25H43N3O4
chebi:111411				1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)-3-[3-[4-(phenylmethyl)-1-piperidinyl]propyl]thiourea		503.704	C29H37N5OS	GWHHFRPVMDSYAW-UHFFFAOYSA-N	InChI=1S/C29H37N5OS/c35-28-25-21-24(11-12-26(25)32-27-10-5-2-6-17-34(27)28)31-29(36)30-15-7-16-33-18-13-23(14-19-33)20-22-8-3-1-4-9-22/h1,3-4,8-9,11-12,21,23H,2,5-7,10,13-20H2,(H2,30,31,36)	C1CCC2=NC3=C(C=C(C=C3)NC(=S)NCCCN4CCC(CC4)CC5=CC=CC=C5)C(=O)N2CC1				lincs	LSM-22867;	;formula	C29H37N5OS
chebi:103458				N-[(3R,9S,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C36H45N3O6	InChI=1S/C36H45N3O6/c1-25-22-39(26(2)24-40)36(43)31-21-30(37-34(41)28-14-7-5-8-15-28)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-38(4)35(42)29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,40H,11-13,20,22-24H2,1-4H3,(H,37,41)/t25-,26+,27-,33-/m1/s1	615.760	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4	ZQNJSJYLLBSSCW-GLPSKGHJSA-N		chebi:24995		lincs	LSM-14802;	;formula	C36H45N3O6
chebi:566274		chebi:43895		malonaldehyde		72.06270	MDA	Malonic aldehyde	Malonic dialdehyde	1,3-Propanedialdehyde	WSMYVTOQOOLQHP-UHFFFAOYSA-N	propanedial	MDD	Malonodialdehyde	InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2	Malondialdehyde	malonaldehyde	O=CCC=O	Malonyldialdehyde	1,3-Propanedione	1,3-Propanedial	C3H4O2		chebi:38124		beilstein	1209262;	;pdbechem	MDD;	;kegg	C19440;	;gmelin	362229;	;formula	72.06270	C3H4O2;	;cas	542-78-9;	;drugbank	DB03057;	;pmid	15583011	24168430	17548130	23900424;	;reaxys	1209262
chebi:124493				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-1-methyl-4-imidazolesulfonamide		C20H29N5O5S	GRHNBKJIURRPED-SUNYJGFJSA-N	InChI=1S/C20H29N5O5S/c1-13-9-25(14(2)11-26)20(27)16-7-15(5-6-17(16)30-18(13)8-21-3)23-31(28,29)19-10-24(4)12-22-19/h5-7,10,12-14,18,21,23,26H,8-9,11H2,1-4H3/t13-,14-,18+/m0/s1	451.542	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CNC)[C@@H](C)CO		chebi:35358		lincs	LSM-35935;	;formula	C20H29N5O5S
chebi:104625				1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C34H52N4O6	JCVAFPCEYZSYDX-IXTDCBFRSA-N	InChI=1S/C34H52N4O6/c1-23(2)35-34(41)36-28-13-16-31-30(18-28)33(40)38(25(4)22-39)19-24(3)32(43-17-9-8-10-26(5)44-31)21-37(6)20-27-11-14-29(42-7)15-12-27/h11-16,18,23-26,32,39H,8-10,17,19-22H2,1-7H3,(H2,35,36,41)/t24-,25+,26-,32+/m1/s1	612.801	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-15988;	;formula	C34H52N4O6
chebi:9123				sertraline		Sertraline	cis-(+)-sertraline	(1S-cis)-1,2,3,4-tetrahydro-4-(3,4-dichlorophenyl)-N-methyl-1-naphthalenamine	sertralina	[H][C@]1(CC[C@H](NC)c2ccccc12)c1ccc(Cl)c(Cl)c1	(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine	306.23000	sertralinum	(+)-sertraline	VGKDLMBJGBXTGI-SJCJKPOMSA-N	sertraline	(1S,4S)-sertraline	C17H17Cl2N	InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1	CP 51974		chebi:23697		wikipedia	Sertraline;	;lincs	LSM-3843;	;kegg	C07246	D02360;	;formula	C17H17Cl2N;	;beilstein	5753709;	;patent	US4536518;	;pdbechem	SRE;	;pmid	21823671	19502000;	;cas	79617-96-2;	;hmdb	HMDB05010;	;drugbank	DB01104;	;reaxys	5753709
chebi:80162				Hydroxyspheroidene		COC(C)(C)C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CCCC(C)(C)O	RCMFBNYLAQKETI-NMLMZKLPSA-N	C41H62O2	InChI=1S/C41H62O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-15,17,19-25,27-29,31,42H,16,18,26,30,32-33H2,1-11H3/b13-12+,22-14+,23-15+,27-17+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+	586.92980				cas	1191-20-4;	;kegg	C15902;	;knapsack	C00022902;	;formula	C41H62O2
chebi:64160				2-methyl-6-(phenylethynyl)pyridinium(1+)		NEWKHUASLBMWRE-UHFFFAOYSA-O	MPEP(1+)	2-methyl-6-(phenylethynyl)pyridinium	Cc1cccc([nH+]1)C#Cc1ccccc1	194.25180	6-methyl-2-(phenylethynyl)pyridinium cation	C14H12N	InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3/p+1	6-methyl-2-(phenylethynyl)pyridinium(1+)	MPEP cation	2-methyl-6-(phenylethynyl)pyridinium cation				formula	C14H12N
chebi:122544				1-(2-methoxyphenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C	470.562	DUFFUDYVDPDMOF-SAHWJRBASA-N	InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-21-11-10-18(12-19(21)24(30)29(3)14-23(16)33-5)27-25(31)28-20-8-6-7-9-22(20)32-4/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17+,23-/m1/s1	C25H34N4O5		chebi:24995		lincs	LSM-33987;	;formula	C25H34N4O5
chebi:127128				LSM-38690		LYYREMJMDQKNES-JZGRTCEGSA-N	415.484	C[C@@H]1C(=O)N(C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-19-18(28-4)9-8-16(30-19)10-11-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16-,18+,19+/m1/s1	C22H29N3O5		chebi:24995		lincs	LSM-38690;	;formula	C22H29N3O5
chebi:62432				abscisates		263.30900	[H]C(C([O-])=O)=C(C)\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C	InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7?	JLIDBLDQVAYHNE-FEGZXCSJSA-M	C15H19O4	abscisate		chebi:35757		formula	C15H19O4
chebi:133080				1-linoleoyl-sn-glycero-3-phospho-D-myo-inositol(1-)		1-linoleoyl-GPI	1-linoleoyl-GPI (18:2)	PI(18:2/0:0)(1-)	LPI(18:2(9Z,12Z)/0:0)(1-)	595.638	C27H48O12P	PI(18:2(9Z,12Z)/0:0)(1-)	GPI(18:2/0:0)(1-)	SAHCQBPGXQFTRA-MUTGBQBKSA-M	(2R)-2-hydroxy-3-{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	O(C(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)C[C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)[O-])O	InChI=1S/C27H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h6-7,9-10,20,22-28,30-34H,2-5,8,11-19H2,1H3,(H,35,36)/p-1/b7-6-,10-9-/t20-,22-,23-,24+,25-,26-,27-/m1/s1	GPI(18:2)(1-)	1-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phospho-D-myo-inositol(1-)		chebi:64771		formula	C27H48O12P
chebi:96117				(8R,9S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C23H33Cl2N5O3	498.447	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)N=N2)[C@H](C)CO	InChI=1S/C23H33Cl2N5O3/c1-16-10-30(17(2)14-31)23(32)5-4-8-29-12-19(26-27-29)15-33-22(16)13-28(3)11-18-6-7-20(24)21(25)9-18/h6-7,9,12,16-17,22,31H,4-5,8,10-11,13-15H2,1-3H3/t16-,17-,22-/m1/s1	ATJIIPBEGAKQFE-DRSNIGMVSA-N		chebi:24995		lincs	LSM-7496;	;formula	C23H33Cl2N5O3
chebi:128761				LSM-40314		PPQNLGLVWDESKN-VHCQPULKSA-N	CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	InChI=1S/C29H35N3O5/c1-31-15-14-23-12-13-25(35-3)26(37-23)19-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23-,25+,26-/m1/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-40314;	;formula	C29H35N3O5
chebi:34922				Picloram		4-Amino-3,5,6-trichloropyridine-2-carboxylic acid	InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)	NQQVFXUMIDALNH-UHFFFAOYSA-N	Picloram	C6H3Cl3N2O2	241.459	Nc1c(Cl)c(Cl)nc(C(O)=O)c1Cl		chebi:33859		cas	1918-02-1;	;kegg	C14310;	;formula	C6H3Cl3N2O2
chebi:59564				thermospermine		N1-(3-(3-aminopropylamino)propyl)butane-1,4-diamine	C10H26N4	DODDBCGMRAFLEB-UHFFFAOYSA-N	202.34020	InChI=1S/C10H26N4/c11-5-1-2-7-13-9-4-10-14-8-3-6-12/h13-14H,1-12H2	NCCCCNCCCNCCCN	1,12-diamino-4,8-diazadodecane	N-{3-[(3-aminopropyl)amino]propyl}butane-1,4-diamine				cas	70862-11-2;	;beilstein	2236642;	;pmid	18669523	479149;	;formula	C10H26N4
chebi:118710				2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[(3-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-(4-pyrimidinylmethyl)acetamide		C21H27N5O5	InChI=1S/C21H27N5O5/c1-30-16-4-2-3-14(9-16)25-21(29)26-18-6-5-17(31-19(18)12-27)10-20(28)23-11-15-7-8-22-13-24-15/h2-4,7-9,13,17-19,27H,5-6,10-12H2,1H3,(H,23,28)(H2,25,26,29)/t17-,18+,19+/m1/s1	COC1=CC=CC(=C1)NC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCC3=NC=NC=C3	429.470	UTNFYOAWBFBPFR-QYZOEREBSA-N				lincs	LSM-30159;	;formula	C21H27N5O5
chebi:77301				1-(Z)-alk-1-enyl-2-octanoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-O-(1Z)-alkenyl-2-octanoyl-sn-phosphatidylethanolamine zwitterion	1-O-(Z)-alk-1-enyl-2-octanoyl-sn-glycero-3-phosphoethanolamine zwitterion	1-O-(1Z)-alkenyl-2-octanoyl-sn-glycero-3-phosphoethanolamine	C15H29NO7PR	CCCCCCCC(=O)O[C@H](CO\\C=C/[*])COP([O-])(=O)OCC[NH3+]		chebi:75255	chebi:77290		formula	C15H29NO7PR
chebi:67781				Trigonosin C		QAXWNKPPCNIRQP-XAKMMCORSA-N	InChI=1S/C34H40O10/c1-17(2)32-26(41-28(37)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,40)29(38)30(5,39)25(36)23(33)27(32)42-34(43-32,44-33)21-14-10-7-11-15-21/h6-15,18-19,22-27,29,35-36,38-40H,1,16H2,2-5H3/t18-,19+,22+,23-,24-,25-,26-,27+,29+,30+,31+,32-,33-,34?/m0/s1	[H][C@]12OC3(O[C@]1([C@@H](OC(=O)c1ccccc1)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](O)[C@@]3(O)[C@H](O)[C@](C)(O)[C@@H](O)[C@@]21[H])C(C)=C)c1ccccc1	C34H40O10	608.67540				pmid	21192108;	;formula	C34H40O10
chebi:123932				1-[[(2R,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO	InChI=1S/C30H38N4O4/c1-20-17-34(21(2)19-35)29(36)16-23-15-24(32(3)4)13-14-27(23)38-28(20)18-33(5)30(37)31-26-12-8-10-22-9-6-7-11-25(22)26/h6-15,20-21,28,35H,16-19H2,1-5H3,(H,31,37)/t20-,21-,28-/m0/s1	LGBCOYKUVBENAF-CZBREUMFSA-N	C30H38N4O4	518.648				lincs	LSM-35374;	;formula	C30H38N4O4
chebi:122300				2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]-N-(4-pyrimidinylmethyl)acetamide		InChI=1S/C20H26N4O5S/c1-14-2-5-17(6-3-14)30(27,28)24-18-7-4-16(29-19(18)12-25)10-20(26)22-11-15-8-9-21-13-23-15/h2-3,5-6,8-9,13,16,18-19,24-25H,4,7,10-12H2,1H3,(H,22,26)/t16-,18+,19+/m1/s1	434.511	C20H26N4O5S	ZYZRAOAZZGCSLT-NEWSRXKRSA-N	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCC3=NC=NC=C3				lincs	LSM-33743;	;formula	C20H26N4O5S
chebi:131293				1-[[(2R,3R)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-fluorophenyl)-1-methylurea		InChI=1S/C27H33FN4O4/c1-17-14-32(18(2)16-33)26(34)23-11-20(19-7-4-5-8-19)13-29-25(23)36-24(17)15-31(3)27(35)30-22-10-6-9-21(28)12-22/h6-7,9-13,17-18,24,33H,4-5,8,14-16H2,1-3H3,(H,30,35)/t17-,18-,24+/m1/s1	C27H33FN4O4	496.575	SHPIGGYHGMASQB-GGUMNFRJSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)F)[C@H](C)CO				lincs	LSM-30918;	;formula	C27H33FN4O4
chebi:37667				sesquiterpene lactone		sesquiterpene lactones		chebi:37668		formula	
chebi:104305				N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		C23H31N5O4	441.524	InChI=1S/C23H31N5O4/c1-15-12-27(3)16(2)14-32-20-10-17(26-22(29)19-11-24-8-9-25-19)6-7-18(20)23(30)28(4)13-21(15)31-5/h6-11,15-16,21H,12-14H2,1-5H3,(H,26,29)/t15-,16+,21-/m0/s1	WHHUAOMDORXOMQ-MRUHUIDDSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-15670;	;formula	C23H31N5O4
chebi:22290				aldaric acid		aldaric acid	aldaric acids		chebi:35692	chebi:33720		formula	
chebi:78416				\{2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl\}methanol		InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3	279.33480	{2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol	XCGYUJZMCCFSRP-UHFFFAOYSA-N	CC(C)NCC1CCc2cc(CO)c(cc2N1)[N+]([O-])=O	C14H21N3O3		chebi:33857		cas	21738-42-1;	;lincs	LSM-6378;	;kegg	D00460	C07341;	;formula	C14H21N3O3
chebi:121726				8-nitro-2-[2-(4-nitrophenyl)ethenyl]quinoline		InChI=1S/C17H11N3O4/c21-19(22)15-10-5-12(6-11-15)4-8-14-9-7-13-2-1-3-16(20(23)24)17(13)18-14/h1-11H	C17H11N3O4	C1=CC2=C(C(=C1)[N+](=O)[O-])N=C(C=C2)C=CC3=CC=C(C=C3)[N+](=O)[O-]	321.288	KFAYHVZUOCNDCH-UHFFFAOYSA-N				lincs	LSM-33169;	;formula	C17H11N3O4
chebi:129345				(2R,3R)-1-acetyl-2-(hydroxymethyl)-N-(3-methoxyphenyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		395.452	InChI=1S/C22H25N3O4/c1-15(27)25-19(12-26)20(16-7-4-3-5-8-16)22(25)13-24(14-22)21(28)23-17-9-6-10-18(11-17)29-2/h3-11,19-20,26H,12-14H2,1-2H3,(H,23,28)/t19-,20+/m0/s1	BMFQPRSVJKABNP-VQTJNVASSA-N	C22H25N3O4	CC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)NC3=CC(=CC=C3)OC)C4=CC=CC=C4)CO				lincs	LSM-40896;	;formula	C22H25N3O4
chebi:104869				(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H](CCCCO1)C)[C@H](C)CO)C	InChI=1S/C27H47N3O4/c1-8-14-29(7)18-26-20(2)17-30(21(3)19-31)27(32)24-16-23(28(5)6)12-13-25(24)34-22(4)11-9-10-15-33-26/h12-13,16,20-22,26,31H,8-11,14-15,17-19H2,1-7H3/t20-,21-,22+,26-/m1/s1	KFCLPYACNRFGCM-ZUVQJFRASA-N	477.681	C27H47N3O4		chebi:24995		lincs	LSM-16232;	;formula	C27H47N3O4
chebi:60243		chebi:62108		alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp		alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp	C18H32O15	B-tri	XNBZPOHDTUWNMW-OUUCXATCSA-N	alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-D-galactopyranose	alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-D-Galp	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-D-galactose	alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-D-Gal	488.43770	Gal-alpha1,3(Fuc-alpha1,2)Gal	InChI=1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10+,11-,12-,13+,14-,15+,16?,17-,18+/m0/s1	6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-D-galactopyranose	alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-D-galactose	Btri	C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-D-Gal				beilstein	4828138;	;pmid	19913595	7688662	17991151;	;formula	C18H32O15;	;reaxys	4828138
chebi:70408				stemofuran F		InChI=1S/C18H18O4/c1-9-16(10(2)18(21-4)11(3)17(9)20)15-8-12-13(19)6-5-7-14(12)22-15/h5-8,19-20H,1-4H3	C18H18O4	COc1c(C)c(O)c(C)c(c1C)-c1cc2c(O)cccc2o1	298.33310	ZPJYSEUYTCMNRN-UHFFFAOYSA-N	2-(3-hydroxy-5-methoxy-2,4,6-trimethylphenyl)-1-benzofuran-4-ol				pmid	21126060	21049906;	;formula	C18H18O4
chebi:72631				3-phenoxybenzoic acid		214.21670	3-PhOC6H4COOH	m-phenoxybenzoic acid	C13H10O3	OC(=O)c1cccc(Oc2ccccc2)c1	m-carboxydiphenyl ether	InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)	meta-phenoxybenzoic acid	3-carboxybiphenyl ether	NXTDJHZGHOFSQG-UHFFFAOYSA-N	3-phenoxybenzoic acid	3-carboxydiphenyl ether	diphenyl ether 3-carboxylic acid	3-PhOC6H4CO2H		chebi:72633		cas	3739-38-6;	;hmdb	HMDB41807;	;pmid	8409231	21717113	23226289	6114835	19081088	21571933	19458958	6114836	23146693	21238715	19853000;	;formula	C13H10O3;	;reaxys	2105574
chebi:129925				4-[[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(1-oxo-2-phenylethyl)amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		559.654	C32H37N3O6	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	NFIXFXCEHGPRBV-KERYWQKISA-N	InChI=1S/C32H37N3O6/c1-21-17-35(22(2)20-36)31(38)27-16-26(33-30(37)15-23-7-5-4-6-8-23)13-14-28(27)41-29(21)19-34(3)18-24-9-11-25(12-10-24)32(39)40/h4-14,16,21-22,29,36H,15,17-20H2,1-3H3,(H,33,37)(H,39,40)/t21-,22+,29-/m0/s1		chebi:22160		lincs	LSM-41476;	;formula	C32H37N3O6
chebi:69848				oppsit-4(15)-ene-1beta,11-diol		C15H26O2	[H][C@@]12[C@H](CC[C@@]1(C)[C@H](O)CCC2=C)CC(C)(C)O	InChI=1S/C15H26O2/c1-10-5-6-12(16)15(4)8-7-11(13(10)15)9-14(2,3)17/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,15+/m1/s1	(1R,3aR,4R,7aS)-1-(2-Hydroxy-2-methylpropyl)-3a-methyl-7-methyleneoctahydro-1H-inden-4-ol	UACKNRNYUIAHPT-BHPKHCPMSA-N	238.36570				pmid	21561060;	;formula	C15H26O2
chebi:117112				LSM-28559		C19H19N3O4S	CCLUIZVVCMQXLS-UHFFFAOYSA-N	CCOC(=O)C1CCN(CC1)C(=O)C2=CC3=C(S2)N=C4C=CC=CN4C3=O	InChI=1S/C19H19N3O4S/c1-2-26-19(25)12-6-9-21(10-7-12)18(24)14-11-13-16(27-14)20-15-5-3-4-8-22(15)17(13)23/h3-5,8,11-12H,2,6-7,9-10H2,1H3	385.439				lincs	LSM-28559;	;formula	C19H19N3O4S
chebi:118168				N-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide		C1C[C@H]([C@H](O[C@@H]1CCNC(=O)C2CC2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	InChI=1S/C18H25FN2O5S/c19-13-2-1-3-15(10-13)27(24,25)21-16-7-6-14(26-17(16)11-22)8-9-20-18(23)12-4-5-12/h1-3,10,12,14,16-17,21-22H,4-9,11H2,(H,20,23)/t14-,16+,17+/m0/s1	400.467	UXNIMKIHWHNNEY-USXIJHARSA-N	C18H25FN2O5S				lincs	LSM-29617;	;formula	C18H25FN2O5S
chebi:117626				3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		InChI=1S/C32H46N4O7/c1-21-17-36(22(2)19-37)31(38)26-16-25(34(4)5)11-13-27(26)43-23(3)9-7-8-14-40-30(21)18-35(6)32(39)33-24-10-12-28-29(15-24)42-20-41-28/h10-13,15-16,21-23,30,37H,7-9,14,17-20H2,1-6H3,(H,33,39)/t21-,22+,23-,30+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4	C32H46N4O7	598.731	SIEZSLVXLUPDNY-QMXNRGECSA-N		chebi:24995		lincs	LSM-29075;	;formula	C32H46N4O7
chebi:61193				buclizine dihydrochloride		505.95000	1-(p-chlorobenzhydryl)-4-(p-t-butylbenzyl)diethylenediamine dihydrochloride	Cl.Cl.CC(C)(C)c1ccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1	BUCLADIN-S	InChI=1S/C28H33ClN2.2ClH/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24;;/h4-16,27H,17-21H2,1-3H3;2*1H	C28H35Cl3N2	1-(4-tert-butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazinediium dichloride	SDBHDSZKNVDKNU-UHFFFAOYSA-N	buclizine 2HCl	1-(p-tert-butylbenzyl)-4-(p-chloro-alpha-phenylbenzyl)piperazine dihydrochloride	buclizine hydrochloride	1-(4-tert-butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazine dihydrochloride				cas	129-74-8;	;drugbank	DB00354;	;kegg	D02089;	;reaxys	3810500;	;formula	C28H35Cl3N2
chebi:59990				N,N-dimethyl-4-nitrosoaniline		p-Nitroso dimethylaniline	N,N-Dimethyl-p-nitrosoaniline	Dimethyl(p-nitrosophenyl)amine	CN(C)c1ccc(cc1)N=O	4-(Dimethylamino)nitrosobenzene	NDMA	C8H10N2O	p-(Dimethylamino)nitrosobenzene	4-Nitroso-N,N-dimethylaniline	N,N-dimethyl-4-nitrosoaniline	150.17780	N,N-Dimethyl-4-nitrosoaniline	p-(N,N-Dimethylamino)nitrosobenzene	Dimethyl-p-nitrosoaniline	InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3	4-Nitrosodimethylaniline	p-Nitroso-N,N-dimethylaniline	Paranitrosodimethylanilide	p-Nitrosodimethylanilide	CMEWLCATCRTSGF-UHFFFAOYSA-N		chebi:16269		cas	138-89-6;	;gmelin	27528;	;formula	C8H10N2O;	;pmid	4335090
chebi:36550				sorbate		[H]C(C)=CC([H])=CC([O-])=O	111.11858	C6H7O2	InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/p-1	hexa-2,4-dienoate	WSWCOQWTEOXDQX-UHFFFAOYSA-M		chebi:24554		beilstein	3931312;	;formula	C6H7O2
chebi:4573				Dihydromethysticin		InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1	276.285	Dihydromethysticin	COC1=CC(=O)O[C@@H](CCc2ccc3OCOc3c2)C1	RSIWXFIBHXYNFM-NSHDSACASA-N	C15H16O5		chebi:35618	chebi:75885		cas	19902-91-1;	;kegg	C09926;	;knapsack	C00002988;	;formula	C15H16O5
chebi:76299				docosanedioate(2-)		C22H40O4	C22:0-DCA(2-)	InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)/p-2	DGXRZJSPDXZJFG-UHFFFAOYSA-L	368.55060	docosanedioate	[O-]C(=O)CCCCCCCCCCCCCCCCCCCCC([O-])=O		chebi:133291	chebi:28965		metacyc	CPD-13101;	;formula	C22H40O4
chebi:74437				N-tridecanoylglycine		N-tridecanoylglycine	Acylglycine c:13	InChI=1S/C15H29NO3/c1-2-3-4-5-6-7-8-9-10-11-12-14(17)16-13-15(18)19/h2-13H2,1H3,(H,16,17)(H,18,19)	271.39570	CCCCCCCCCCCCC(=O)NCC(O)=O	C15H29NO3	BTHNNPTZHGZNAO-UHFFFAOYSA-N		chebi:29348	chebi:16180		hmdb	HMDB13317;	;reaxys	6722306;	;formula	C15H29NO3
chebi:120326				2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		417.499	C22H31N3O5	NQVHKOMHSOOYQX-IJXRJRJASA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	InChI=1S/C22H31N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-8,16,18-20,26H,9-15H2,1H3,(H,23,27)(H,24,28)/t16-,18-,19+,20+/m0/s1		chebi:22475		lincs	LSM-31769;	;formula	C22H31N3O5
chebi:29270				peroxynitrate		[NO2(OO)](-)	peroxynitrate	78.00434	[NO4](-)	UUZZMWZGAZGXSF-UHFFFAOYSA-M	[O-]ON(=O)=O	InChI=1S/HNO4/c2-1(3)5-4/h4H/p-1	dioxidoperoxidonitrate(1-)	azoperoxoate	NO4				formula	NO4
chebi:66648				macaranone A		506.58680	InChI=1S/C30H34O7/c1-16(2)7-6-8-18(5)10-12-21-22(13-19(11-9-17(3)4)26(33)27(21)34)30-29(36)28(35)25-23(32)14-20(31)15-24(25)37-30/h7,9-10,13-15,31-34,36H,6,8,11-12H2,1-5H3/b18-10+	2-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl}-3,5,7-trihydroxy-4H-chromen-4-one	CC(C)=CCC\\C(C)=C\\Cc1c(O)c(O)c(CC=C(C)C)cc1-c1oc2cc(O)cc(O)c2c(=O)c1O	OAZFFUNCFJOTIQ-VCHYOVAHSA-N	C30H34O7		chebi:28802		reaxys	19726973;	;formula	C30H34O7;	;pmid	19420781
chebi:39627				3-(\{[5-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-2-yl]carbonyl\}amino)-N-(pyridin-3-ylsulfonyl)-D-alanine		2-(S)-[N-(3-PYRIDYLSULFONYL)AMINO]-3-[[2-CARBONYL-5-[2-(PIPERIDIN-4-YL)ETHYL]-THIENO[2,3-B]THIOPHENEYL]AMINO]-PROPIONIC ACID	[H]OC(=O)[C@]([H])(N([H])S(=O)(=O)c1c([H])nc([H])c([H])c1[H])C([H])([H])N([H])C(=O)c1sc2sc(c([H])c2c1[H])C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])N([H])C([H])([H])C1([H])[H]	InChI=1S/C22H26N4O5S3/c27-20(25-13-18(21(28)29)26-34(30,31)17-2-1-7-24-12-17)19-11-15-10-16(32-22(15)33-19)4-3-14-5-8-23-9-6-14/h1-2,7,10-12,14,18,23,26H,3-6,8-9,13H2,(H,25,27)(H,28,29)/t18-/m1/s1	C22H26N4O5S3	QDIFCBMBPLLNGR-GOSISDBHSA-N	522.66380	3-({[5-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-2-yl]carbonyl}amino)-N-(pyridin-3-ylsulfonyl)-D-alanine		chebi:29347	chebi:48100		pdbechem	180;	;formula	C22H26N4O5S3
chebi:76642				(3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-CoA		(R)-3-hydroxy-(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(R)-3-hydroxy-(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-coenzyme A	1096.02200	KIDYDCLNVXONEF-PYBSMVOOSA-N	InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b6-5-,9-8-,12-11-,15-14-,18-17-/t31-,32-,36-,37-,38+,42-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosa-7,10,13,16,19-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C43H68N7O18P3S	(3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-coenzyme A		chebi:33184	chebi:20060	chebi:15456	chebi:51006		formula	C43H68N7O18P3S
chebi:127741				[(1R)-2-(cyclopropylmethyl)-1'-[(4-fluorophenyl)methyl]-7-methoxy-9-methyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)CC5=CC=C(C=C5)F)CC6CC6)CO	FXGRRILVHJOMQO-DEOSSOPVSA-N	449.561	InChI=1S/C27H32FN3O2/c1-29-23-11-21(33-2)9-10-22(23)25-26(29)24(14-32)31(13-19-3-4-19)17-27(25)15-30(16-27)12-18-5-7-20(28)8-6-18/h5-11,19,24,32H,3-4,12-17H2,1-2H3/t24-/m0/s1	C27H32FN3O2				lincs	LSM-39298;	;formula	C27H32FN3O2
chebi:52256				QSY7 succinimidyl ester		N-(9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-6-[methyl(phenyl)amino]-3H-xanthen-3-ylidene)-N-methylanilinium chloride	791.31000	QSY 7	[Cl-].CN(c1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccccc1	BDJDTKYGKHEMFF-UHFFFAOYSA-M	C43H39ClN4O7S	InChI=1S/C43H39N4O7S.ClH/c1-44(30-11-5-3-6-12-30)32-17-19-34-37(27-32)53-38-28-33(45(2)31-13-7-4-8-14-31)18-20-35(38)42(34)36-15-9-10-16-39(36)55(51,52)46-25-23-29(24-26-46)43(50)54-47-40(48)21-22-41(47)49;/h3-20,27-29H,21-26H2,1-2H3;1H/q+1;/p-1				beilstein	11392862;	;formula	C43H39ClN4O7S
chebi:67760				Illicidione A		[H][C@@]12C(=O)[C@@](O)(CC=C)[C@@]([H])(C3=C1OC(C)(C)[C@H](O)C3)[C@@]1([H])[C@](O)(CC=C)C(=O)C=C3O[C@@H](C[C@]213)C(C)(C)O	C28H36O8	InChI=1S/C28H36O8/c1-7-9-27(33)16(30)12-17-26(13-18(35-17)24(3,4)32)20-21-14(11-15(29)25(5,6)36-21)19(22(26)27)28(34,10-8-2)23(20)31/h7-8,12,15,18-20,22,29,32-34H,1-2,9-11,13H2,3-6H3/t15-,18+,19+,20+,22-,26+,27+,28-/m1/s1	500.58060	MAPMVOGTJVXZRF-FTADZCBISA-N				pmid	21524101;	;formula	C28H36O8
chebi:66547				largamide D		N-[(2R)-2,3-dihydroxypropanoyl]-5-(4-hydroxyphenyl)-L-norvalyl-L-alanyl-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-(3-bromo-4-hydroxybenzyl)-21-hydroxy-2-[(1S)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]-L-valinamide	1233.20400	VIXXINFROOFGPE-NCLDEZEWSA-N	C56H82BrN9O17	InChI=1S/C56H82BrN9O17/c1-26(2)22-38-49(75)60-37-19-21-42(72)66(54(37)80)46(30(8)68)55(81)65(10)39(24-33-16-20-40(70)35(57)23-33)50(76)63-44(28(5)6)56(82)83-31(9)45(53(79)61-38)64-52(78)43(27(3)4)62-47(73)29(7)58-48(74)36(59-51(77)41(71)25-67)13-11-12-32-14-17-34(69)18-15-32/h14-18,20,23,26-31,36-39,41-46,67-72H,11-13,19,21-22,24-25H2,1-10H3,(H,58,74)(H,59,77)(H,60,75)(H,61,79)(H,62,73)(H,63,76)(H,64,78)/t29-,30-,31+,36-,37-,38-,39-,41+,42+,43-,44-,45-,46-/m0/s1	[H][C@]12CC[C@@H](O)N(C1=O)[C@@]([H])([C@H](C)O)C(=O)N(C)[C@@H](Cc1ccc(O)c(Br)c1)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCc1ccc(O)cc1)NC(=O)[C@H](O)CO)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2		chebi:35213		pmid	20631871	16930043;	;formula	C56H82BrN9O17;	;reaxys	10642559
chebi:86368				manganese(II) chloride tetrahydrate		InChI=1S/2ClH.Mn.4H2O/h2*1H;;4*1H2/q;;+2;;;;/p-2	O.O.O.O.Cl[Mn]Cl	dichloromanganese--water (1/4)	Cl2H8MnO4	manganese(2+) chloride tetrahydrate	197.90500	Manganese chloride tetrahydrate	Manganese chloride	Manganous chloride tetrahydrate	Manganese dichloride tetrahydrate	CNFDGXZLMLFIJV-UHFFFAOYSA-L	manganese(2+) chloride--water (1/4)	Lumenhance				wikipedia	Manganese(II)_chloride;	;cas	13446-34-9;	;kegg	D04852;	;reaxys	24949298;	;formula	Cl2H8MnO4
chebi:25698				ether		ethers	15.99940	OR2	ether	[*]O[*]				formula	OR2
chebi:18359		chebi:2458	chebi:14405		holo-[acyl-carrier protein]		[Acyl-carrier protein]	HSR	Acyl-carrier protein	ACP				kegg	C00229;	;formula	HSR
chebi:25620				2-nitrobenzoic acid		o-Nitrobenzoic acid	SLAMLWHELXOEJZ-UHFFFAOYSA-N	2-Nitrobenzoic acid	InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)	o-Carboxynitrobenzene	OC(=O)c1ccccc1[N+]([O-])=O	2-nitrobenzoic acid	C7H5NO4	167.11894		chebi:25553		pmid	23123905;	;kegg	C16234;	;formula	C7H5NO4;	;cas	552-16-9;	;metacyc	CPD-9168;	;reaxys	1910632
chebi:58858				N-(3-acetamidopropyl)-4-ammoniobutanal		(3-acetamidopropyl)(4-oxobutyl)azanium	187.25940	VYYITLJUFOHZTF-UHFFFAOYSA-O	N-(3-acetamidopropyl)-4-oxobutan-1-aminium	InChI=1S/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)/p+1	C9H19N2O2	N-(3-acetamidopropyl)-4-aminobutanal	[H]C(=O)CCC[NH2+]CCCNC(C)=O				formula	C9H19N2O2
chebi:122189				2-[[(4-methyl-1-piperidinyl)-sulfanylidenemethyl]amino]benzoic acid ethyl ester		C16H22N2O2S	InChI=1S/C16H22N2O2S/c1-3-20-15(19)13-6-4-5-7-14(13)17-16(21)18-10-8-12(2)9-11-18/h4-7,12H,3,8-11H2,1-2H3,(H,17,21)	SDYKFBXFPCPMFH-UHFFFAOYSA-N	306.425	CCOC(=O)C1=CC=CC=C1NC(=S)N2CCC(CC2)C		chebi:36054		lincs	LSM-33632;	;formula	C16H22N2O2S
chebi:95719				N-[[(4R,5S)-8-(2-cyclopropylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzamide		514.611	InChI=1S/C27H31FN2O5S/c1-18-15-30(19(2)17-31)36(33,34)26-12-11-21(10-9-20-7-8-20)13-24(26)35-25(18)16-29(3)27(32)22-5-4-6-23(28)14-22/h4-6,11-14,18-20,25,31H,7-8,15-17H2,1-3H3/t18-,19+,25-/m1/s1	C27H31FN2O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CC3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO	VIOYSSVCFLGZJY-HHJKRLRDSA-N				lincs	LSM-7098;	;formula	C27H31FN2O5S
chebi:75816				myricetin 3'-O-beta-D-glucopyranoside		ZJYAVUPWMNHHEU-GFOOFYSOSA-N	cannabiscitrin	OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2oc3cc(O)cc(O)c3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O	C21H20O13	2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl beta-D-glucopyranoside	InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17,19,21-27,29-31H,5H2/t12-,15-,17+,19-,21-/m1/s1	480.37570		chebi:28802	chebi:22798		reaxys	69547;	;formula	C21H20O13
chebi:3830				camphene		Camphene	136.23404	2,2-dimethyl-3-methylenenorbornane	InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3	3,3-dimethyl-2-methylenenorbornane	2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane	Comphene	2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane	CRPUJAZIXJMDBK-UHFFFAOYSA-N	3,3-dimethyl-2-methylenenorcamphane	CC1(C)C2CCC(C2)C1=C	C10H16				wikipedia	Camphene;	;kegg	C06076;	;hmdb	HMDB59839;	;formula	C10H16;	;cas	79-92-5;	;reaxys	1903765;	;knapsack	C00003029;	;pmid	23513745	15949824
chebi:48149				2,2-dimethylcyclotrisiloxane		166.35550	BCZJVDBARVKKFU-UHFFFAOYSA-N	C2H10O3Si3	2,2-dimethyl-1,3,5,2,4,6-trioxatrisilinane	InChI=1S/C2H10O3Si3/c1-8(2)4-6-3-7-5-8/h6-7H2,1-2H3	[H][Si]1([H])O[Si]([H])([H])O[Si](C)(C)O1				formula	C2H10O3Si3
chebi:81618				Pyrene-1,2-oxide		218.25000	C16H10O	O1C2C=c3ccc4cccc5ccc(C12)c3c45	InChI=1S/C16H10O/c1-2-9-4-5-11-8-13-16(17-13)12-7-6-10(3-1)14(9)15(11)12/h1-8,13,16H	IRYBKFGKUNZRSI-UHFFFAOYSA-N				kegg	C18267;	;formula	C16H10O
chebi:80067				Ascidiacyclamide		QBRRPBPLIGDANJ-AXCFFLBZSA-N	C36H52N8O6S2	756.97800	CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)c2csc(n2)[C@H](NC(=O)[C@H]2N=C1O[C@@H]2C)C(C)C)[C@@H](C)CC)C(C)C	InChI=1S/C36H52N8O6S2/c1-11-17(7)25-33-43-27(19(9)49-33)31(47)39-24(16(5)6)36-38-22(14-52-36)30(46)42-26(18(8)12-2)34-44-28(20(10)50-34)32(48)40-23(15(3)4)35-37-21(13-51-35)29(45)41-25/h13-20,23-28H,11-12H2,1-10H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)/t17-,18-,19+,20+,23+,24+,25-,26-,27-,28-/m0/s1		chebi:23449		cas	86701-12-4;	;kegg	C15738;	;formula	C36H52N8O6S2
chebi:130994				[(8S,9R,10S)-6-(cyclopropylmethyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)CC4CC4	381.555	C24H35N3O	UFBMXAGIJLNIBJ-WXFUMESZSA-N	InChI=1S/C24H35N3O/c1-25(2)13-5-6-19-9-11-21(12-10-19)24-22-17-26(16-20-7-8-20)14-3-4-15-27(22)23(24)18-28/h9-12,20,22-24,28H,3-4,7-8,13-18H2,1-2H3/t22-,23-,24-/m1/s1				lincs	LSM-42542;	;formula	C24H35N3O
chebi:67723				Anhydrofurospongin-1		3,3'-[(3E,7E)-4,8-Dimethyl-3,7-undecadiene-1,11-diyl]difuran	312.44580	C\\C(CCCc1ccoc1)=C/CC\\C(C)=C\\CCc1ccoc1	InChI=1S/C21H28O2/c1-18(8-4-10-20-12-14-22-16-20)6-3-7-19(2)9-5-11-21-13-15-23-17-21/h6,9,12-17H,3-5,7-8,10-11H2,1-2H3/b18-6+,19-9+	C21H28O2	CXOKEXPLOGZXRM-STIQIAQSSA-N				pmid	21548580;	;formula	C21H28O2
chebi:129813				(2S,3S)-2-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-6-carboxamide		C22H26N4O3	InChI=1S/C22H26N4O3/c1-15(2)24-21(29)25-13-22(14-25)19(16-8-4-3-5-9-16)18(12-27)26(22)20(28)17-10-6-7-11-23-17/h3-11,15,18-19,27H,12-14H2,1-2H3,(H,24,29)/t18-,19+/m1/s1	LWBQJMKYBYQDDB-MOPGFXCFSA-N	394.468	CC(C)NC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)C3=CC=CC=N3)CO)C4=CC=CC=C4				lincs	LSM-41364;	;formula	C22H26N4O3
chebi:124580				N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		620.083	BTSOZOCIIHDJJX-XFAGBWLFSA-N	C27H33ClF3N3O6S	InChI=1S/C27H33ClF3N3O6S/c1-17-14-34(18(2)16-35)26(37)13-19-12-21(32-25(36)10-11-27(29,30)31)6-9-23(19)40-24(17)15-33(3)41(38,39)22-7-4-20(28)5-8-22/h4-9,12,17-18,24,35H,10-11,13-16H2,1-3H3,(H,32,36)/t17-,18-,24-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO		chebi:35358		lincs	LSM-36022;	;formula	C27H33ClF3N3O6S
chebi:52016				carindacillin(1-)		JIRBAUWICKGBFE-MNRDOXJOSA-M	6beta-{2-[(2,3-dihydro-1H-inden-5-yloxy)carbonyl]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccc2CCCc2c1)c1ccccc1)C([O-])=O	(2S,5R,6R)-6-{[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	493.55200	C26H25N2O6S	InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/p-1/t18?,19-,20+,23-/m1/s1	6beta-[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanamido]-2,2-dimethylpenam-3alpha-carboxylate		chebi:51356		beilstein	5406318;	;formula	C26H25N2O6S
chebi:125379				2-[(2-oxo-1-naphthalenylidene)methylamino]-N-(1-phenylethyl)benzamide		YUGODMKHHCZZOI-UHFFFAOYSA-N	CC(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2NC=C3C(=O)C=CC4=CC=CC=C43	C26H22N2O2	InChI=1S/C26H22N2O2/c1-18(19-9-3-2-4-10-19)28-26(30)22-13-7-8-14-24(22)27-17-23-21-12-6-5-11-20(21)15-16-25(23)29/h2-18,27H,1H3,(H,28,30)	394.466		chebi:22702		lincs	LSM-36861;	;formula	C26H22N2O2
chebi:80547				Hexadecenoyl-[acyl-carrier protein]		CCCCCC\\C=C/CCCCCCCC(=O)S[*]	269.46600	C16H29OS				kegg	C16520;	;formula	C16H29OS
chebi:119780				N-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]acetamide		CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)CSC3=NN=C4N3C5=CC=CC=C5C=C4C	InChI=1S/C25H27N5O3S2/c1-17-11-13-29(14-12-17)35(32,33)21-9-7-20(8-10-21)26-23(31)16-34-25-28-27-24-18(2)15-19-5-3-4-6-22(19)30(24)25/h3-10,15,17H,11-14,16H2,1-2H3,(H,26,31)	C25H27N5O3S2	509.647	UODXGIVANRWFTM-UHFFFAOYSA-N				lincs	LSM-31224;	;formula	C25H27N5O3S2
chebi:79024				4-O-(1H-indol-3-ylcarbonyl)ascaroside		4-O-(1H-indol-3-ylcarbonyl)ascarosides		chebi:79025		formula	
chebi:127914				N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	FIGGLCUVZRSRTI-UTLSLIQUSA-N	InChI=1S/C43H53N5O6/c1-30-26-48(31(2)29-49)43(52)25-33-24-34(45-41(50)16-8-5-9-17-42(51)46-38-15-11-10-14-37(38)44)20-23-39(33)54-40(30)28-47(3)27-32-18-21-36(22-19-32)53-35-12-6-4-7-13-35/h4,6-7,10-15,18-24,30-31,40,49H,5,8-9,16-17,25-29,44H2,1-3H3,(H,45,50)(H,46,51)/t30-,31+,40-/m1/s1	C43H53N5O6	735.912		chebi:35618		lincs	LSM-39470;	;formula	C43H53N5O6
chebi:39424				heptafluorobutyric anhydride		InChI=1S/C8F14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22	410.06144	HFBA	heptafluorobutanoic anhydride	UFFSXJKVKBQEHC-UHFFFAOYSA-N	C8F14O3	FC(F)(F)C(F)(F)C(F)(F)C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F				cas	336-59-4;	;beilstein	856036;	;formula	C8F14O3
chebi:23871				dodecyl palmitate		CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC	GULIJHQUYGTWSO-UHFFFAOYSA-N	424.74300	InChI=1S/C28H56O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28(29)30-27-25-23-21-19-14-12-10-8-6-4-2/h3-27H2,1-2H3	palmitic acid, dodecyl ester	palmitic acid dodecyl ester	dodecyl palmitate	C28H56O2	lauryl palmitate	hexadecanoic acid, dodecyl ester	hexadecanoic acid dodecyl ester	n-dodecyl palmitate		chebi:10036	chebi:25835		cas	42232-29-1;	;reaxys	1714762;	;formula	C28H56O2;	;pmid	8499446
chebi:65764				dicerandrol A		C[C@@H]1CC(O)=C2C(=O)c3c(O[C@]2(CO)[C@@H]1OC(C)=O)ccc(c3O)-c1ccc2O[C@]3(CO)[C@H](OC(C)=O)[C@H](C)CC(O)=C3C(=O)c2c1O	(5R,5'R,6R,6'R,10aR,10a'R)-1,1',8,8'-tetrahydroxy-10a,10a'-bis(hydroxymethyl)-6,6'-dimethyl-9,9'-dioxo-5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene-5,5'-diyldiacetate	666.62540	LMADRJRTQXNOEP-FNCICBJWSA-N	C34H34O14	InChI=1S/C34H34O14/c1-13-9-19(39)25-29(43)23-21(47-33(25,11-35)31(13)45-15(3)37)7-5-17(27(23)41)18-6-8-22-24(28(18)42)30(44)26-20(40)10-14(2)32(46-16(4)38)34(26,12-36)48-22/h5-8,13-14,31-32,35-36,39-42H,9-12H2,1-4H3/t13-,14-,31-,32-,33+,34+/m1/s1		chebi:51149	chebi:15734	chebi:47622		reaxys	15827229;	;formula	C34H34O14;	;pmid	11520215
chebi:104660				1-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C	558.686	InChI=1S/C30H43FN4O5/c1-20-17-35(21(2)19-36)29(37)26-16-25(33-30(38)32-24-11-9-23(31)10-12-24)13-14-27(26)40-22(3)8-6-7-15-39-28(20)18-34(4)5/h9-14,16,20-22,28,36H,6-8,15,17-19H2,1-5H3,(H2,32,33,38)/t20-,21+,22+,28+/m0/s1	DYIGNVBEUCFAEB-CLYWQNBRSA-N	C30H43FN4O5		chebi:24995		lincs	LSM-16023;	;formula	C30H43FN4O5
chebi:94545				carbamic acid 3-phenylpropyl ester		C1=CC=C(C=C1)CCCOC(=O)N	InChI=1S/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12)	CAMYKONBWHRPDD-UHFFFAOYSA-N	179.216	C10H13NO2				lincs	LSM-5380;	;formula	C10H13NO2
chebi:121163				N-[[(5-chloro-2-pyridinyl)amino]-sulfanylidenemethyl]-3-methylbutanamide		GCQOYVWMKMFUKV-UHFFFAOYSA-N	InChI=1S/C11H14ClN3OS/c1-7(2)5-10(16)15-11(17)14-9-4-3-8(12)6-13-9/h3-4,6-7H,5H2,1-2H3,(H2,13,14,15,16,17)	CC(C)CC(=O)NC(=S)NC1=NC=C(C=C1)Cl	271.768	C11H14ClN3OS		chebi:29348		lincs	LSM-32606;	;formula	C11H14ClN3OS
chebi:79525				11alpha,15alpha-Dihydroxypregn-4-ene-3,20-dione		BXGCPPYCSCLHER-LBZTYHDASA-N	CC(=O)[C@H]1C[C@H](O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	InChI=1S/C21H30O4/c1-11(22)15-9-16(24)18-14-5-4-12-8-13(23)6-7-20(12,2)19(14)17(25)10-21(15,18)3/h8,14-19,24-25H,4-7,9-10H2,1-3H3/t14-,15+,16-,17+,18+,19+,20-,21+/m0/s1	346.46050	C21H30O4				kegg	C15002;	;formula	C21H30O4
chebi:16934		chebi:13061	chebi:19989	chebi:11772	chebi:11773	chebi:1477		3-cyano-L-alanine		BXRLWGXPSRYJDZ-VKHMYHEASA-N	3-cyano-L-alanine	N[C@@H](CC#N)C(O)=O	C4H6N2O2	InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1	L-beta-Cyanoalanine	3-Cyano-L-alanine	114.10260	L-3-Cyanoalanine		chebi:60974	chebi:83822		kegg	C02512;	;formula	C4H6N2O2;	;cas	6232-19-5;	;metacyc	CPD-603;	;reaxys	2410688;	;knapsack	C00001350;	;pmid	1855644
chebi:75576				3-alpha-linolenoyl-sn-glycerol		C21H36O4	(2R)-2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	352.50810	MG (0:0/0:0/18:3(n-3))	GGJRAQULURVTAJ-LVTNFWOSSA-N	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@H](O)CO	3-(9Z,12Z,15Z)-octadecatrienoyl-sn-glycerol	sn-3-alpha-linolenoyl monoglyceride	InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-/t20-/m1/s1		chebi:64760	chebi:75610		formula	C21H36O4
chebi:118510				N-[(2S,3R,6S)-6-[2-[[(4-chloroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide		C20H24ClN5O4	C1C[C@H]([C@H](O[C@@H]1CCNC(=O)NC2=CC=C(C=C2)Cl)CO)NC(=O)C3=NC=CN=C3	InChI=1S/C20H24ClN5O4/c21-13-1-3-14(4-2-13)25-20(29)24-8-7-15-5-6-16(18(12-27)30-15)26-19(28)17-11-22-9-10-23-17/h1-4,9-11,15-16,18,27H,5-8,12H2,(H,26,28)(H2,24,25,29)/t15-,16+,18+/m0/s1	OWGSILQKVGHWMO-LZLYRXPVSA-N	433.889				lincs	LSM-29959;	;formula	C20H24ClN5O4
chebi:92572				2-cyano-N-[3-[[2-cyano-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enyl]amino]propyl]-3-(3,4-dihydroxyphenyl)-2-propenamide		ZHOKHSGWBNPFQU-UHFFFAOYSA-N	InChI=1S/C23H20N4O6/c24-12-16(8-14-2-4-18(28)20(30)10-14)22(32)26-6-1-7-27-23(33)17(13-25)9-15-3-5-19(29)21(31)11-15/h2-5,8-11,28-31H,1,6-7H2,(H,26,32)(H,27,33)	C1=CC(=C(C=C1C=C(C#N)C(=O)NCCCNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N)O)O	448.429	C23H20N4O6		chebi:24689		lincs	LSM-2718;	;formula	C23H20N4O6
chebi:96984				1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)[C@@H](C)CO	InChI=1S/C28H43N7O4/c1-21-17-34(22(2)19-36)27(37)8-7-15-35-25(16-29-31-35)20-39-26(21)18-32(3)28(38)30-23-9-11-24(12-10-23)33-13-5-4-6-14-33/h9-12,16,21-22,26,36H,4-8,13-15,17-20H2,1-3H3,(H,30,38)/t21-,22+,26+/m1/s1	C28H43N7O4	541.687	WJAIMBKFVIKGAD-UFPGJGBJSA-N		chebi:24995		lincs	LSM-8363;	;formula	C28H43N7O4
chebi:75300				1-palmitoyl-2-decanoyl-sn-glycero-3-phosphocholine		1-O-hexadecanoyl-2-O-decanoyl-sn-glycero-3-phosphocholine	WHXGUMQFAMJVSQ-JGCGQSQUSA-N	PC(16:0/10:0)	1-hexadecanoyl-2-decanoyl-sn-phosphatidylcholine	C34H68NO8P	(2R)-2-(decanoyloxy)-3-(hexadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	649.87940	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC	Palm-C10PC	1-hexadecanoyl-2-decanoyl-sn-glycero-3-phosphocholine	InChI=1S/C34H68NO8P/c1-6-8-10-12-14-15-16-17-18-19-21-22-24-26-33(36)40-30-32(31-42-44(38,39)41-29-28-35(3,4)5)43-34(37)27-25-23-20-13-11-9-7-2/h32H,6-31H2,1-5H3/t32-/m1/s1		chebi:87658	chebi:72423		reaxys	19598938;	;formula	C34H68NO8P
chebi:108924				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		399.507	C18H29N3O5S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CNC)[C@@H](C)CO	InChI=1S/C18H29N3O5S/c1-12-10-21(13(2)11-22)18(23)8-14-7-15(20-27(4,24)25)5-6-16(14)26-17(12)9-19-3/h5-7,12-13,17,19-20,22H,8-11H2,1-4H3/t12-,13+,17+/m1/s1	XOTYHNIEAMYTDW-IGCXYCKISA-N		chebi:35358		lincs	LSM-20322;	;formula	C18H29N3O5S
chebi:94511				2-[[1-(2-amino-4-thiazolyl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfo-3-azetidinyl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid		InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/t5-,7-/m0/s1	C13H17N5O8S2	435.435	WZPBZJONDBGPKJ-FSPLSTOPSA-N	C[C@H]1[C@@H](C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)N		chebi:50695		lincs	LSM-5301;	;formula	C13H17N5O8S2
chebi:133761				Asperpyrone B		570.544	InChI=1S/C32H26O10/c1-13-7-18(33)26-20(35)9-15-10-21(38-4)28(30(40-6)23(15)31(26)41-13)25-17-11-16(37-3)12-22(39-5)24(17)32-27(29(25)36)19(34)8-14(2)42-32/h7-12,35-36H,1-6H3	ADLOVFYPOQTFMO-UHFFFAOYSA-N	C32H26O10	O1C=2C3=C(C(C4=C(OC)C=5C(C=C4OC)=CC(O)=C6C5OC(=CC6=O)C)=C(O)C2C(=O)C=C1C)C=C(OC)C=C3OC				pubchem	11114482;	;formula	C32H26O10
chebi:114709				N-[2-[(2-furanylmethylamino)-oxomethyl]phenyl]-4-methyl-3-(1-piperidinylsulfonyl)benzamide		481.566	OBZURGGDVSLKAS-UHFFFAOYSA-N	CC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)NCC3=CC=CO3)S(=O)(=O)N4CCCCC4	InChI=1S/C25H27N3O5S/c1-18-11-12-19(16-23(18)34(31,32)28-13-5-2-6-14-28)24(29)27-22-10-4-3-9-21(22)25(30)26-17-20-8-7-15-33-20/h3-4,7-12,15-16H,2,5-6,13-14,17H2,1H3,(H,26,30)(H,27,29)	C25H27N3O5S		chebi:22702		lincs	LSM-26171;	;formula	C25H27N3O5S
chebi:15772		chebi:13099	chebi:21281	chebi:6212		L-dopachrome		(2S)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid	InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1	L-Dopachrome	C9H7NO4	[H][C@]1(CC2=CC(=O)C(=O)C=C2N1)C(O)=O	VJNCICVKUHKIIV-LURJTMIESA-N	193.15622	2-L-Carboxy-2,3-dihydroindole-5,6-quinone		chebi:49108		beilstein	5532979;	;kegg	C01693;	;formula	C9H7NO4
chebi:63983				eoxin A4		C20H30O3	14S,15S-epoxy-5Z,8Z,10E,12E-eicosatetraenoic acid	EXA4	CCCCC[C@@H]1O[C@H]1\\C=C\\C=C\\C=C/C\\C=C/CCCC(O)=O	14,15-LTA4	(2alpha(5Z,8Z,10E,12E),3beta)-13-(3-pentyloxiranyl)-5,8,10,12-tridecatetraenoic acid	InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/b6-4-,9-7-,10-8+,16-13+/t18-,19-/m0/s1	URDQSJSEGRMOIT-FDMWOPBLSA-N	14,15-Oxido-5,8,10,12-eicosatetraenoic acid	318.45040	(5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid		chebi:26208	chebi:15904	chebi:61121	chebi:25029	chebi:61498		pmid	23242647;	;cas	81918-96-9;	;reaxys	4530302;	;formula	C20H30O3;	;lipid_maps_instance	LMFA03020037
chebi:89029				CE(10:0)		O(C1CC=2C(C3C(C4C(C(CC4)C(CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(=O)CCCCCCCCC	Cholesterol decanoate	2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl decanoate	Cholest-5-en-3b-ol caprate	Decanoate	Cholesteryl caprate	Cholesteryl decylate	Cholesterol N-decylate	C37H64O2	Cholesteryl N-decylate	Cholesterol caprate	5-Cholesten-3b-ol caprate	540.904	3b-(Decanoyloxy)-5-cholestene	InChI=1S/C37H64O2/c1-7-8-9-10-11-12-13-17-35(38)39-30-22-24-36(5)29(26-30)18-19-31-33-21-20-32(28(4)16-14-15-27(2)3)37(33,6)25-23-34(31)36/h18,27-28,30-34H,7-17,19-26H2,1-6H3	Cholesteryl decanoic acid	Decanoic acid	Decanoic acid cholesteryl ester	Cholesteryl caprinate	Cholesterol 3-decanoic acid	Cholesterol 3-decanoate	Cholesteryl decanoate	LJGMGXXCKVFFIS-UHFFFAOYSA-N	Cholesterol decanoic acid		chebi:17002		cas	1183-04-6;	;hmdb	HMDB03603;	;pmid	20669995	15939411;	;formula	C37H64O2;	;metacyc	Cholesterol-esters
chebi:102258				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclopentylacetamide		InChI=1S/C20H28N2O6S/c1-29(25,26)22-13-6-7-17-15(8-13)16-9-14(27-18(11-23)20(16)28-17)10-19(24)21-12-4-2-3-5-12/h6-8,12,14,16,18,20,22-23H,2-5,9-11H2,1H3,(H,21,24)/t14-,16+,18-,20-/m0/s1	424.513	C20H28N2O6S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NC4CCCC4	BEWGTMHICYCEOA-HUOQQOJOSA-N		chebi:35358		lincs	LSM-13612;	;formula	C20H28N2O6S
chebi:16980		chebi:14296	chebi:5327	chebi:24218		geranial		152.23340	(E)-Geranial	Geranial	WTEVQBCEXWBHNA-JXMROGBWSA-N	(2E)-3,7-dimethylocta-2,6-dienal	trans-Citral	C10H16O	(E)-Citral	InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+	CC(C)=CCC\\C(C)=C\\C=O	citral A	alpha-Citral	geranial	neral	lemonal		chebi:51688		kegg	C01499;	;hmdb	HMDB35078;	;formula	C10H16O;	;lipid_maps_instance	LMPR0102010003;	;cas	141-27-5	5392-40-5;	;metacyc	GERANIAL;	;pmid	23938144	24682420;	;knapsack	C00003035;	;reaxys	1721873
chebi:107712				N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,3-dimethoxyphenyl)acetamide		CBMVZZGLJFGZAA-UHFFFAOYSA-N	343.374	COC1=CC=CC(=C1OC)CC(=O)NCC2COC3=CC=CC=C3O2	C19H21NO5	InChI=1S/C19H21NO5/c1-22-17-9-5-6-13(19(17)23-2)10-18(21)20-11-14-12-24-15-7-3-4-8-16(15)25-14/h3-9,14H,10-12H2,1-2H3,(H,20,21)		chebi:51681		lincs	LSM-19091;	;formula	C19H21NO5
chebi:28529		chebi:26480	chebi:32084	chebi:8704		quercetin 7-O-beta-D-glucoside		464.37630	InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1	3,5-Dihydroxy-2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-4H-1-benzopyran-4-one	quercimeritrin	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O	2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-3,5-dihydroxy-4H-1-benzopyran-4-one	C21H22O12	BBFYUPYFXSSMNV-HMGRVEAOSA-N	Quercetin 7-O-glucoside	Quercetin 7-O-beta-D-glucoside	2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside	Quercimeritroside		chebi:28802	chebi:22798		kegg	C12639;	;formula	C21H22O12;	;lipid_maps_instance	LMPK12112179;	;cas	491-50-9;	;patent	CN101375937;	;reaxys	70125;	;pmid	10418337	22741463	22085305	7942041;	;knapsack	C00005382;	;metacyc	CPD-8006
chebi:89774				TG(16:0/18:2(9Z,12Z)/20:0)[iso6]		Tracylglycerol(16:0/18:2w6/20:0)	TAG(16:0/18:2/20:0)	Tracylglycerol(16:0/18:2n6/20:0)	TG(16:0/18:2/20:0)	KWUMWJZHUAQZMT-IEHWOXSQSA-N	Triacylglycerol	TAG(16:0/18:2w6/20:0)	TG(16:0/18:2n6/20:0)	TAG(54:2)	C57H106O6	InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,54H,4-16,18-19,21-25,27-28,30-53H2,1-3H3/b20-17-,29-26-/t54-/m1/s1	Tracylglycerol(16:0/18:2/20:0)	1-Palmitoyl-2-linoleoyl-3-arachidonyl-glycerol	O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COC(=O)CCCCCCCCCCCCCCC	TG(16:0/18:2w6/20:0)	(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl icosanoate	887.450	TG(54:2)	Triglyceride	TAG(16:0/18:2n6/20:0)	Tracylglycerol(54:2)		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05388;	;metacyc	Triacylglycerols;	;formula	C57H106O6;	;pmid	20671299
chebi:89841				TG(16:0/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso6]		TG(54:6)	TG(16:0/18:2/20:4)	Triacylglycerol	(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	TAG(16:0/18:2w6/20:4w6)	Tracylglycerol(54:6)	879.387	NIQCHCDUIPSWDJ-DODJOXOJSA-N	Tracylglycerol(16:0/18:2w6/20:4w6)	TAG(16:0/18:2n6/20:4n6)	TAG(16:0/18:2/20:4)	TG(16:0/18:2n6/20:4n6)	InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-27,29-30,32,38,41,54H,4-15,18,21-24,28,31,33-37,39-40,42-53H2,1-3H3/b19-16-,20-17-,27-25-,29-26-,32-30-,41-38-/t54-/m1/s1	O(C(=O)CCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC	Tracylglycerol(16:0/18:2/20:4)	TAG(54:6)	C57H98O6	Triglyceride	TG(16:0/18:2w6/20:4w6)	1-Palmitoyl-2-linoleoyl-3-arachidonoyl-glycerol	Tracylglycerol(16:0/18:2n6/20:4n6)		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05391;	;metacyc	Triacylglycerols;	;formula	C57H98O6;	;pmid	20671299
chebi:112022				N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C21H32F3N3O5S/c1-14-11-27(9-8-21(22,23)24)15(2)13-32-18-10-16(25-33(5,29)30)6-7-17(18)20(28)26(3)12-19(14)31-4/h6-7,10,14-15,19,25H,8-9,11-13H2,1-5H3/t14-,15-,19-/m0/s1	ICXHXZJPFKZHMO-DOXZYTNZSA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	C21H32F3N3O5S	495.558		chebi:24995		lincs	LSM-23435;	;formula	C21H32F3N3O5S
chebi:4726				Dynemicin A		InChI=1S/C30H19NO9/c1-12-19(28(37)38)27(39-2)13-7-5-3-4-6-8-18-29(12)30(13,40-29)14-11-17(34)22-23(24(14)31-18)26(36)21-16(33)10-9-15(32)20(21)25(22)35/h3-4,9-13,18,31-34H,1-2H3,(H,37,38)/b4-3-/t12-,13-,18?,29-,30+/m0/s1	COC1=C([C@H](C)[C@@]23O[C@@]22[C@H]1C#C\\C=C/C#CC3Nc1c2cc(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c12)C(O)=O	Dynemicin A	C30H19NO9	AFMYMMXSQGUCBK-CWSCUYGGSA-N	537.474		chebi:22580		cas	124412-57-3;	;kegg	C11471;	;knapsack	C00017528;	;formula	C30H19NO9
chebi:118166				2-[(2R,3R,6S)-3-[[(cyclohexylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(phenylmethyl)acetamide		InChI=1S/C22H31N3O4/c26-15-20-19(25-22(28)24-17-9-5-2-6-10-17)12-11-18(29-20)13-21(27)23-14-16-7-3-1-4-8-16/h1,3-4,7-8,11-12,17-20,26H,2,5-6,9-10,13-15H2,(H,23,27)(H2,24,25,28)/t18-,19-,20+/m1/s1	C1CCC(CC1)NC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC=CC=C3	HHODKCKBDGVCKH-AQNXPRMDSA-N	401.500	C22H31N3O4				lincs	LSM-29615;	;formula	C22H31N3O4
chebi:93676				4-acetyl-3,5-dimethyl-N-(2-methylphenyl)-1H-pyrrole-2-carboxamide		ISNLLBYDLBYEHC-UHFFFAOYSA-N	C16H18N2O2	CC1=CC=CC=C1NC(=O)C2=C(C(=C(N2)C)C(=O)C)C	270.327	InChI=1S/C16H18N2O2/c1-9-7-5-6-8-13(9)18-16(20)15-10(2)14(12(4)19)11(3)17-15/h5-8,17H,1-4H3,(H,18,20)				lincs	LSM-4154;	;formula	C16H18N2O2
chebi:87506				2-methylthiolan-3-one		InChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3	2-methyltetrahydrothiophen-3-one	116.18100	YMZZPMVKABUEBL-UHFFFAOYSA-N	CC1SCCC1=O	2-methylthiolan-3-one	C5H8OS		chebi:3992		cas	74015-70-6;	;hmdb	HMDB38556;	;pmid	26230142	20680979;	;formula	C5H8OS;	;reaxys	106443
chebi:106546				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C19H29N3O4/c1-12-9-20-13(2)11-26-17-8-15(21-14(3)23)6-7-16(17)19(24)22(4)10-18(12)25-5/h6-8,12-13,18,20H,9-11H2,1-5H3,(H,21,23)/t12-,13+,18-/m0/s1	C19H29N3O4	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C	PEWYMSZXRIJNLE-JCGVRSQUSA-N	363.452		chebi:24995		lincs	LSM-17904;	;formula	C19H29N3O4
chebi:126135				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	C30H38N6O6	578.660	HPUYAVSHZWULCP-UDJSKEQPSA-N	InChI=1S/C30H38N6O6/c1-18-15-36(20(3)17-37)29(39)23-8-7-9-24(32-28(38)25-14-19(2)33-35(25)5)27(23)42-26(18)16-34(4)30(40)31-21-10-12-22(41-6)13-11-21/h7-14,18,20,26,37H,15-17H2,1-6H3,(H,31,40)(H,32,38)/t18-,20+,26-/m0/s1				lincs	LSM-37702;	;formula	C30H38N6O6
chebi:78186				1-alkyl-2-acyl-glycero-3-phosphocholine		C[N+](C)(C)CCOP([O-])(=O)OCC(CO[*])OC([*])=O	1-alkyl-2-acyl-glycero-3-phosphocholine	C9H18NO7PR2		chebi:78189		formula	C9H18NO7PR2
chebi:33049				diamminesilver(1+)		diamminesilver(1+)	AgH6N2	IWIFJNQIJSKDJE-UHFFFAOYSA-N	141.92932	diamminesilver(I)	[H][N]([H])([H])[Ag+][N]([H])([H])[H]	InChI=1S/Ag.2H3N/h;2*1H3/q+1;;	[Ag(NH3)2](+)				gmelin	81831;	;molbase	111;	;formula	AgH6N2
chebi:70495				(-)-Alstolucine D, (rel)-		C20H22N2O4	354.39970	InChI=1S/C20H22N2O4/c1-10(23)12-9-22-7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)26-2)11(12)8-15(20)22/h3-5,11-12,15,21,24H,6-9H2,1-2H3/t11-,12-,15-,20+/m0/s1	[H][C@]1(CN2CC[C@@]34C(Nc5c(O)cccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])C(C)=O	LNRAHCYSFBURKI-LRDLFRDYSA-N		chebi:25248		pmid	21043460;	;formula	C20H22N2O4
chebi:27823		chebi:20585	chebi:2071		(5-hydroxyindol-3-yl)acetic acid		(5-hydroxy-1H-indol-3-yl)acetic acid	DUUGKQCEGZLZNO-UHFFFAOYSA-N	C10H9NO3	5-HIAA	5-Hydroxyindoleacetic acid	191.18340	5-Hydroxy-1H-indole-3-acetic acid	5-Hydroxyindol-3-ylacetic acid	InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)	OC(=O)Cc1c[nH]c2ccc(O)cc12	5-Hydroxyindole-3-acetic acid		chebi:24803		wikipedia	5-Hydroxyindoleacetic_acid;	;cas	54-16-0;	;kegg	C05635;	;hmdb	HMDB00763;	;formula	C10H9NO3;	;beilstein	168797;	;reaxys	168797;	;metacyc	5-HYDROXYINDOLE_ACETATE;	;knapsack	C00000104;	;pmid	22770225	11113939	11063613
chebi:51478				albaflavenol		(1R,2S,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-en-4-ol	220.35050	C[C@H]1CC(O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3	C15H24O	(3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulen-1-ol	InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12?,15+/m0/s1	(+)-epi-isozizaen-5-ol	ZRRTYQUKAJCICD-MWOJDMMVSA-N				formula	C15H24O
chebi:94901				1-cyclohexyl-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		InChI=1S/C30H42N4O7S/c1-20-17-34(21(2)19-35)29(36)25-11-8-12-26(32-30(37)31-22-9-6-5-7-10-22)28(25)41-27(20)18-33(3)42(38,39)24-15-13-23(40-4)14-16-24/h8,11-16,20-22,27,35H,5-7,9-10,17-19H2,1-4H3,(H2,31,32,37)/t20-,21+,27+/m0/s1	ZVGZXOHQIINXMB-FYQCMVGJSA-N	602.744	C30H42N4O7S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO		chebi:35358		lincs	LSM-6120;	;formula	C30H42N4O7S
chebi:72952				1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)		C24H47O9P	FQQQKGAFQIIGLQ-SNZQZGEVSA-N	510.59830	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)CO	InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/b10-9-/t22-,23+/m0/s1	(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropyl (9Z)-octadec-9-enoate	PG(18:1/0:0)	1-oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	PG(18:1(9Z)/0:0)		chebi:64845		formula	C24H47O9P;	;lipid_maps_instance	LMGP04050006
chebi:93923				LSM-4502		CITPXCNSMZMNIW-UHFFFAOYSA-N	C22H30N2O3	370.486	CCC12CCCN3C1C4(CC3)C(CC2)N(C5=C4C=CC(=C5O)OC)C(=O)C	InChI=1S/C22H30N2O3/c1-4-21-9-5-12-23-13-11-22(20(21)23)15-6-7-16(27-3)19(26)18(15)24(14(2)25)17(22)8-10-21/h6-7,17,20,26H,4-5,8-13H2,1-3H3				lincs	LSM-4502;	;formula	C22H30N2O3
chebi:125628				4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid		InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)	ZLHFILGSQDJULK-UHFFFAOYSA-N	C27H20ClFN4O4	COC1=C(C(=CC=C1)F)C2=NCC3=CN=C(N=C3C4=C2C=C(C=C4)Cl)NC5=CC(=C(C=C5)C(=O)O)OC	518.924				lincs	LSM-37184;	;formula	C27H20ClFN4O4
chebi:85574				phosphatidylcholine O-40:1		C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	PC O-40:1	830.2521	phosphatidylcholine(O-40:1)	C48H96NO7P	PC(O-40:1)		chebi:68489		formula	C48H96NO7P
chebi:42578		chebi:42573	chebi:36811		4-(trifluoromethyl)phenol		4-trifluoromethylphenol	162.10920	Oc1ccc(cc1)C(F)(F)F	4-(trifluoromethyl)phenol	InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H	ALPHA,ALPHA,ALPHA-TRIFLUORO-P-CRESOL	alpha,alpha,alpha-trifluoro-p-cresol	BAYGVMXZJBFEMB-UHFFFAOYSA-N	C7H5F3O	4-hydroxybenzotrifluoride				cas	402-45-9;	;pdbechem	FCR;	;formula	162.10920	C7H5F3O;	;beilstein	1637019;	;pmid	14521227	10826650	17764718	8730918;	;reaxys	1637019
chebi:133116				5alpha-androstane-3beta,17beta-diol disulfate(2-)		C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS([O-])(=O)=O)C)[H])[H]	JHFAETDERBWUOO-YSZCXEEOSA-L	InChI=1S/C19H32O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h12-17H,3-11H2,1-2H3,(H,20,21,22)(H,23,24,25)/p-2/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1	(3beta,5alpha,17beta)-androstane-3,17-diyl disulfate	450.570	5alpha-androstane-3beta,17beta-diyl disulfate	C19H30O8S2		chebi:133114		formula	C19H30O8S2
chebi:87785				beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(2-)		C67H111N4O39R	[C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])(C([O-])=O)O[C@@H]([C@H]([C@@]2(O[C@](O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]4O)O)CO)CO)O[C@H]5[C@@H]([C@H]([C@@H](O)[C@H](O5)CO)O[C@@H]6O[C@@H]([C@@H]([C@@H]([C@H]6O)O)O)CO)NC(C)=O)(C[C@H](O)[C@H]2NC(=O)C)C([O-])=O)[H])O)CO	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine		chebi:88057		formula	C67H111N4O39R
chebi:100119				LSM-11498		InChI=1S/C30H31N3O3/c1-32-26-17-33-25(14-13-20(30(33)36)12-11-19-7-3-2-4-8-19)28(32)27(24(26)18-34)29(35)31-23-15-21-9-5-6-10-22(21)16-23/h2-14,23-24,26-28,34H,15-18H2,1H3,(H,31,35)/t24-,26-,27+,28+/m0/s1	C30H31N3O3	CN1[C@H]2CN3C(=CC=C(C3=O)C=CC4=CC=CC=C4)[C@@H]1[C@@H]([C@H]2CO)C(=O)NC5CC6=CC=CC=C6C5	481.587	LNRZCHBKBRYYMV-GDWZEYGFSA-N				lincs	LSM-11498;	;formula	C30H31N3O3
chebi:93015				N-[3-oxo-3-(4-pyridin-4-yl-1-piperazinyl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide		C1CN(CCN1C2=CC=NC=C2)C(=O)CCNS(=O)(=O)C3=CC=CC4=NSN=C43	C18H20N6O3S2	432.523	InChI=1S/C18H20N6O3S2/c25-17(24-12-10-23(11-13-24)14-4-7-19-8-5-14)6-9-20-29(26,27)16-3-1-2-15-18(16)22-28-21-15/h1-5,7-8,20H,6,9-13H2	WXDHQWPQLKGANZ-UHFFFAOYSA-N				lincs	LSM-3290;	;formula	C18H20N6O3S2
chebi:78421				1-oleoyl-2-acyl-sn-glycero-3-phosphocholine		1-(9Z-octadecenoyl)-2-acyl-sn-glycero-3-phosphocholine	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	C27H51NO8PR	1-(9Z)-octadecenoyl-2-acyl-sn-glycero-3-phosphocholine		chebi:57643		formula	C27H51NO8PR
chebi:76511				(3R,13Z)-3-hydroxydocosenoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,13Z)-3-hydroxydocos-13-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	1104.08600	CCCCCCCC\\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C43H76N7O18P3S	FIPHCVZAQUEADL-OFJXWJRPSA-N	InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-32,36-38,42,51,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b12-11-/t31-,32-,36-,37-,38+,42-/m1/s1	(3R,13Z)-3-hydroxydocosenoyl-coenzyme A		chebi:15456	chebi:51006	chebi:20060	chebi:85348	chebi:33184		formula	C43H76N7O18P3S
chebi:126344				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide		InChI=1S/C26H39N3O6S2/c1-18-16-29(19(2)17-30)26(31)22-14-21(28-37(32,33)25-9-7-13-36-25)10-11-23(22)35-20(3)8-5-6-12-34-24(18)15-27-4/h7,9-11,13-14,18-20,24,27-28,30H,5-6,8,12,15-17H2,1-4H3/t18-,19+,20+,24+/m0/s1	553.738	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CNC	HTMJKWITGYZJOG-UECWXEIQSA-N	C26H39N3O6S2		chebi:24995		lincs	LSM-37910;	;formula	C26H39N3O6S2
chebi:126797				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		HPXQJKADXJMKNX-TZNXZYKKSA-N	C35H38N4O4	578.702	InChI=1S/C35H38N4O4/c1-24-20-39(25(2)23-40)35(42)31-19-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)43-33(24)22-38(3)21-26-9-11-28(12-10-26)27-7-5-4-6-8-27/h4-19,24-25,33,40H,20-23H2,1-3H3,(H,37,41)/t24-,25-,33-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO				lincs	LSM-38360;	;formula	C35H38N4O4
chebi:65680				(2S)-6-(gamma,gamma-dimethylallyl)-5-hydroxy-3',4'-dimethoxy-6'',6''-dimethylpyran[2'',3'':7,8]flavanone		C27H30O6	(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one	COc1ccc(cc1OC)[C@@H]1CC(=O)c2c(O)c(CC=C(C)C)c3OC(C)(C)C=Cc3c2O1	450.52350	InChI=1S/C27H30O6/c1-15(2)7-9-17-24(29)23-19(28)14-21(16-8-10-20(30-5)22(13-16)31-6)32-26(23)18-11-12-27(3,4)33-25(17)18/h7-8,10-13,21,29H,9,14H2,1-6H3/t21-/m0/s1	FUBFEZXQVKEAMQ-NRFANRHFSA-N		chebi:38743	chebi:74632	chebi:38748		reaxys	8292718;	;formula	C27H30O6;	;pmid	10075742
chebi:101130				(2S,3S,4S)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		C1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2C#N)S(=O)(=O)C3=CC=C(C=C3)F)CO	346.378	InChI=1S/C17H15FN2O3S/c18-13-6-8-14(9-7-13)24(22,23)20-15(10-19)17(16(20)11-21)12-4-2-1-3-5-12/h1-9,15-17,21H,11H2/t15-,16-,17+/m1/s1	C17H15FN2O3S	LIAUQGYQVCFFMZ-ZACQAIPSSA-N				lincs	LSM-12499;	;formula	C17H15FN2O3S
chebi:85097				4-saturated trans-2-enoyl-CoA(4-)		(2E)-enoyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C[*]	C25H35N7O17P3SR	830.57100		chebi:58856		formula	C25H35N7O17P3SR
chebi:119641				N-[[(4R,5R)-8-(3-cyclopentylprop-1-ynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		InChI=1S/C30H40N2O7S2/c1-22-19-32(23(2)21-33)41(36,37)30-17-16-25(13-9-12-24-10-5-6-11-24)18-27(30)39-28(22)20-31(3)40(34,35)29-15-8-7-14-26(29)38-4/h7-8,14-18,22-24,28,33H,5-6,10-12,19-21H2,1-4H3/t22-,23-,28+/m1/s1	604.781	LUSCQGWIOGZNHP-MRJKTFCFSA-N	C30H40N2O7S2	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)[C@H](C)CO		chebi:35358		lincs	LSM-31087;	;formula	C30H40N2O7S2
chebi:113719				N'-(2-aminophenyl)-N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide		C33H47N5O5	InChI=1S/C33H47N5O5/c1-22-18-38(23(2)21-39)33(42)26-17-25(15-16-29(26)43-30(22)20-37(3)19-24-13-14-24)35-31(40)11-5-4-6-12-32(41)36-28-10-8-7-9-27(28)34/h7-10,15-17,22-24,30,39H,4-6,11-14,18-21,34H2,1-3H3,(H,35,40)(H,36,41)/t22-,23+,30-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	593.758	ZIBQUKGKRZNQOF-BURCIIJTSA-N				lincs	LSM-25151;	;formula	C33H47N5O5
chebi:119424				LSM-30873		C32H39N3O6	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=C(C=C(C=C4)OC)OC)[C@@H](C)CO	InChI=1S/C32H39N3O6/c1-21-17-35(22(2)19-36)31(37)27-13-9-8-12-26(27)25-11-7-6-10-23(25)20-41-30(21)18-34(3)32(38)33-28-15-14-24(39-4)16-29(28)40-5/h6-16,21-22,30,36H,17-20H2,1-5H3,(H,33,38)/t21-,22-,30+/m0/s1	561.670	XPWZMLBKMSEGRL-MWXNICTNSA-N				lincs	LSM-30873;	;formula	C32H39N3O6
chebi:37569				(+)-abscisate		263.30896	(7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oate	(+)-(S)-ABA(1-)	InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t15-/m1/s1	JLIDBLDQVAYHNE-YKALOCIXSA-M	(+)-Abscisate	CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\\C([O-])=O	C15H19O4	(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate	2-cis-(+)-abscisate	(+)-S-ABA(1-)		chebi:62071		kegg	C06082;	;formula	C15H19O4
chebi:83204				desferrialbomycin delta1(3-)		CC(=O)N([O-])CCC[C@H](N)C(=O)N[C@@H](CCCN([O-])C(C)=O)C(=O)N[C@@H](CCCN([O-])C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)[C@H]1S[C@H]([C@H](O)[C@H]1O)n1ccc(=O)n(C)c1=O)C(O)=O	deferrialbomycin delta1(3-)	InChI=1S/C36H55N10O18S/c1-17(48)44(62)12-5-8-20(37)30(55)38-21(9-6-13-45(63)18(2)49)31(56)39-22(10-7-14-46(64)19(3)50)32(57)40-23(16-47)33(58)41-25(35(59)60)26(52)29-27(53)28(54)34(65-29)43-15-11-24(51)42(4)36(43)61/h11,15,20-23,25-29,34,47,52-54H,5-10,12-14,16,37H2,1-4H3,(H,38,55)(H,39,56)(H,40,57)(H,41,58)(H,59,60)/q-3/t20-,21-,22-,23-,25+,26-,27+,28+,29+,34+/m0/s1	C36H55N10O18S	947.94500	N(5)-acetyl-N(5)-oxido-L-ornithyl-N(5)-acetyl-N(5)-oxido-L-ornithyl-N(5)-acetyl-N(5)-oxido-L-ornithyl-L-seryl-(3S)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrothiophen-2-yl]-D-serine	QLMQZEPZVZOSKM-RREKCFDTSA-N		chebi:24648		formula	C36H55N10O18S
chebi:107540				N-(1-ethyl-2-benzimidazolyl)-5-[(4-methyl-2-nitrophenoxy)methyl]-2-furancarboxamide		USJICSSBSOLIHY-UHFFFAOYSA-N	InChI=1S/C22H20N4O5/c1-3-25-17-7-5-4-6-16(17)23-22(25)24-21(27)20-11-9-15(31-20)13-30-19-10-8-14(2)12-18(19)26(28)29/h4-12H,3,13H2,1-2H3,(H,23,24,27)	CCN1C2=CC=CC=C2N=C1NC(=O)C3=CC=C(O3)COC4=C(C=C(C=C4)C)[N+](=O)[O-]	420.419	C22H20N4O5		chebi:35618		lincs	LSM-18896;	;formula	C22H20N4O5
chebi:103726				(2R,3R)-8-(2-fluorophenyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@H]1CN(C)CC4=CC(=CC=C4)F)[C@H](C)CO	C28H31F2N3O3	495.562	InChI=1S/C28H31F2N3O3/c1-18-14-33(19(2)17-34)28(35)24-12-21(23-9-4-5-10-25(23)30)13-31-27(24)36-26(18)16-32(3)15-20-7-6-8-22(29)11-20/h4-13,18-19,26,34H,14-17H2,1-3H3/t18-,19-,26+/m1/s1	NAZKFJIDOIPBCY-UDCNLSRBSA-N				lincs	LSM-15070;	;formula	C28H31F2N3O3
chebi:125897				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-chlorophenyl)methyl]acetamide		C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC(=CC=C3)C(F)(F)F)O)O[C@H]1CC(=O)NCC4=CC=C(C=C4)Cl	C26H30ClF3N2O4	MKZVTDJRJDFKFH-JLLPCOHGSA-N	526.977	InChI=1S/C26H30ClF3N2O4/c27-20-6-4-17(5-7-20)12-31-25(34)11-22-8-9-23-24(36-22)16-35-15-21(33)14-32(23)13-18-2-1-3-19(10-18)26(28,29)30/h1-7,10,21-24,33H,8-9,11-16H2,(H,31,34)/t21-,22-,23+,24-/m1/s1				lincs	LSM-37464;	;formula	C26H30ClF3N2O4
chebi:131205				LSM-12436		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=C(ON=C4C)C)[C@H](C)CO	InChI=1S/C29H35N3O5/c1-18-14-32(19(2)16-33)28(34)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-36-26(18)15-31(5)29(35)27-20(3)30-37-21(27)4/h6-13,18-19,26,33H,14-17H2,1-5H3/t18-,19+,26-/m0/s1	KKDNYDXSJAWXCE-ANSQWYIGSA-N	505.606	C29H35N3O5				lincs	LSM-12436;	;formula	C29H35N3O5
chebi:59365				4-O-methyl-alpha-L-Rhap-(1->4)-2-O-methyl-alpha-L-Fucp		6-deoxy-4-O-(6-deoxy-4-O-methyl-alpha-L-mannopyranosyl)-2-O-methyl-alpha-L-galactopyranose	LBSDZLHHISPQFD-BRPGEPNHSA-N	CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@H](C)O[C@@H](O)[C@@H](OC)[C@@H]2O)[C@H](O)[C@@H]1O	InChI=1S/C14H26O9/c1-5-10(19-3)7(15)8(16)14(22-5)23-11-6(2)21-13(18)12(20-4)9(11)17/h5-18H,1-4H3/t5-,6-,7-,8+,9+,10-,11+,12-,13+,14-/m0/s1	C14H26O9	338.35080	GPL-4 terminal disaccharide	4-O-methyl-alpha-L-Rha-(1->4)-2-O-methyl-alpha-L-Fuc	4-O-(4-O-methyl-alpha-L-rhamnopyranosyl)-2-O-methyl-alpha-L-fucopyranose	alpha-L-Rhap4Me-(1->4)-alpha-L-Fucp2Me				pmid	2476400;	;formula	C14H26O9
chebi:133631				1-palmitoyl-2-icosatrienoyl-sn-glycero-3-phosphocholine		1-hexadecanoyl-2-eicosatrienoyl-sn-glycero-3-phosphocholine	C25H49NO8PR	1-palmitoyl-2-eicosatrienoyl-sn-glycero-3-phosphocholine	1-palmitoyl-2-dihomolinolenoyl-GPC	C(C[N+](C)(C)C)OP(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(*)=O)(=O)[O-]	GPC(16:0/20:3)	522.633	1-hexadecanoyl-2-icosatrienoyl-sn-glycero-3-phosphocholine		chebi:64523	chebi:77369		formula	C25H49NO8PR
chebi:102140				3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R,3S)-3-methoxy-2-methyl-4-[methyl-[[4-(2-pyridinyl)phenyl]methyl]amino]butyl]urea		508.629	XSSRKRLNCLGOQF-DQCZWYHMSA-N	C29H37FN4O3	C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)CC2=CC=C(C=C2)C3=CC=CC=N3)OC	InChI=1S/C29H37FN4O3/c1-21(17-34(22(2)20-35)29(36)32-26-14-12-25(30)13-15-26)28(37-4)19-33(3)18-23-8-10-24(11-9-23)27-7-5-6-16-31-27/h5-16,21-22,28,35H,17-20H2,1-4H3,(H,32,36)/t21-,22-,28-/m1/s1				lincs	LSM-13499;	;formula	C29H37FN4O3
chebi:92757				3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propenamide		GZTFUVZVLYUPRG-UHFFFAOYSA-N	337.413	CC(C)(C)C1=CC=C(C=C1)C=CC(=O)NC2=CC3=C(C=C2)OCCO3	C21H23NO3	InChI=1S/C21H23NO3/c1-21(2,3)16-7-4-15(5-8-16)6-11-20(23)22-17-9-10-18-19(14-17)25-13-12-24-18/h4-11,14H,12-13H2,1-3H3,(H,22,23)		chebi:23247		lincs	LSM-2953;	;formula	C21H23NO3
chebi:4514		chebi:265774		dicyclomine		309.48670	C19H35NO2	2-(diethylamino)ethyl 1,1&#39;-bi(cyclohexyl)-1-carboxylate	Dicycloverin	dicycloverine	dicicloverina	DICYCLOMINE	Dicyclomine	InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3	2-(diethylamino)ethyl 1-cyclohexylcyclohexanecarboxylate	dicycloverinum	CURUTKGFNZGFSE-UHFFFAOYSA-N	Bicyclohexyl-1-carboxylic acid 2-diethylamino-ethyl ester	CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1		chebi:33308	chebi:32876		wikipedia	Dicyclomine;	;beilstein	2282819;	;lincs	LSM-3534;	;kegg	C06951	D07820;	;formula	309.48670	C19H35NO2;	;patent	US2474796;	;cas	77-19-0;	;drugbank	DB00804
chebi:69939				Dentatin		QBFYQVZGIDUNIY-UHFFFAOYSA-N	COc1c2C=CC(C)(C)Oc2c(c2oc(=O)ccc12)C(C)(C)C=C	InChI=1S/C20H22O4/c1-7-19(2,3)15-17-12(8-9-14(21)23-17)16(22-6)13-10-11-20(4,5)24-18(13)15/h7-11H,1H2,2-6H3	10-(1,1-Dimethyl-allyl)-5-methoxy-8,8-dimethyl-8H-pyrano(3,2-g)chromen-2-one	C20H22O4	Poncitrin	326.38630				cas	22980-57-0;	;pmid	21302964;	;formula	C20H22O4
chebi:119199				LSM-30648		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)C5=CC=CC=C5N2C)[C@@H](C)CO	589.747	C33H39N3O5S	GTYKJOKWQTUGAM-JYUFKMNQSA-N	InChI=1S/C33H39N3O5S/c1-22-14-16-26(17-15-22)42(39,40)34(4)19-30-23(2)18-36(24(3)20-37)33(38)32-31(27-11-7-6-10-25(27)21-41-30)28-12-8-9-13-29(28)35(32)5/h6-17,23-24,30,37H,18-21H2,1-5H3/t23-,24-,30-/m0/s1		chebi:35358		lincs	LSM-30648;	;formula	C33H39N3O5S
chebi:103833				5-(3-pyridinylmethyl)-2-benzofurancarboxylic acid		VHWFITPGPFLBGT-UHFFFAOYSA-N	C15H11NO3	C1=CC(=CN=C1)CC2=CC3=C(C=C2)OC(=C3)C(=O)O	InChI=1S/C15H11NO3/c17-15(18)14-8-12-7-10(3-4-13(12)19-14)6-11-2-1-5-16-9-11/h1-5,7-9H,6H2,(H,17,18)	253.253				lincs	LSM-15180;	;formula	C15H11NO3
chebi:70090				1-[(4E,10E)-11-(3,4-methylenedioxyphenyl)-4,10-undecadienoyl]pyrrolidine		O=C(CC\\C=C\\CCCC\\C=C\\c1ccc2OCOc2c1)N1CCCC1	C22H29NO3	InChI=1S/C22H29NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h4,6-7,11,13-14,17H,1-3,5,8-10,12,15-16,18H2/b6-4+,11-7+	355.47060	LALIMVNVUDRVIW-RQBRCHNQSA-N				pmid	21158422;	;formula	C22H29NO3
chebi:55520				3-(5-benzyloxyindol-3-yl)pyruvate		C18H14NO4	InChI=1S/C18H15NO4/c20-17(18(21)22)8-13-10-19-16-7-6-14(9-15(13)16)23-11-12-4-2-1-3-5-12/h1-7,9-10,19H,8,11H2,(H,21,22)/p-1	[O-]C(=O)C(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12	JBEYDEWBSPTABU-UHFFFAOYSA-M	3-[5-(benzyloxy)-1H-indol-3-yl]-2-oxopropanoate	308.30810		chebi:38468		formula	C18H14NO4
chebi:2022				5-(heptadec-12-enyl)resorcinol		CCCC\\C=C/CCCCCCCCCCCc1cc(O)cc(O)c1	KDUIMXINOLVPCT-WAYWQWQTSA-N	5-[(12Z)-heptadec-12-en-1-yl]benzene-1,3-diol	C23H38O2	5-(Heptadec-12-enyl)resorcinol	346.54660	InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h5-6,18-20,24-25H,2-4,7-17H2,1H3/b6-5-		chebi:52730		cas	103462-06-2;	;beilstein	6517045;	;kegg	C10802;	;knapsack	C00002655;	;formula	C23H38O2
chebi:119157				N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]cyclohexanecarboxamide		InChI=1S/C22H34N2O5S/c1-16-7-10-19(11-8-16)30(27,28)24-20-12-9-18(29-21(20)15-25)13-14-23-22(26)17-5-3-2-4-6-17/h7-8,10-11,17-18,20-21,24-25H,2-6,9,12-15H2,1H3,(H,23,26)/t18-,20+,21+/m0/s1	C22H34N2O5S	438.583	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)C3CCCCC3	DVSDZAFRLPIFCS-CEWLAPEOSA-N				lincs	LSM-30606;	;formula	C22H34N2O5S
chebi:77629				alpha-D-GlcpNAc-(1->2)-3,6-diPEA-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp		CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@H](CO)OP(O)(=O)OCCN)[C@@H](O)[C@@H]1OP(O)(=O)OCCN	InChI=1S/C32H61N3O29P2/c1-10(40)35-15-18(44)16(42)12(7-37)56-30(15)62-28-26(64-66(52,53)55-5-3-34)21(47)24(14(9-39)63-65(50,51)54-4-2-33)59-32(28)60-25-22(48)29(49)58-23(11(41)6-36)27(25)61-31-20(46)19(45)17(43)13(8-38)57-31/h11-32,36-39,41-49H,2-9,33-34H2,1H3,(H,35,40)(H,50,51)(H,52,53)/t11-,12+,13+,14-,15+,16+,17+,18+,19-,20+,21+,22-,23+,24+,25+,26-,27+,28-,29-,30+,31-,32+/m0/s1	N-acetyl-alpha-D-glucosaminyl-(1->2)-3,6-di-{O-[(2-aminoethoxy)(hydroxy)phosphoryl]}-L-glycero-alpha-D-manno-heptosyl-(1->3)-[beta-D-glucosyl-(1->4)]-L-glycero-alpha-D-manno-heptose	C32H61N3O29P2	1013.77700	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-3,6-di-{O-[(2-aminoethoxy)(hydroxy)phosphoryl]}-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranose	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-(5S)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-5-[(1S)-1-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranose	alpha-D-GlcNAc-(1->2)-3,6-diPEA-L-alpha-D-Hep-(1->3)-[beta-D-Glc-(1->4)]-L-alpha-D-Hep	HIGOWTPYUCPRDT-AFZTUJGTSA-N				pmid	14688137;	;formula	C32H61N3O29P2
chebi:122599				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		C28H40N4O4S	InChI=1S/C28H40N4O4S/c1-19-15-32(17-26-29-12-13-37-26)20(2)18-36-24-11-10-22(30-27(33)21-8-6-5-7-9-21)14-23(24)28(34)31(3)16-25(19)35-4/h10-14,19-21,25H,5-9,15-18H2,1-4H3,(H,30,33)/t19-,20+,25-/m1/s1	528.709	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4	BRQCDNWRPXIVHI-OHUGHZGNSA-N		chebi:24995		lincs	LSM-34042;	;formula	C28H40N4O4S
chebi:6703				Mearsine		151.206	XWZBTIGBVQYTRB-UHFFFAOYSA-N	C9H13NO	CC1CC2CC(=O)C1C(C)=N2	InChI=1S/C9H13NO/c1-5-3-7-4-8(11)9(5)6(2)10-7/h5,7,9H,3-4H2,1-2H3	Mearsine		chebi:23482		cas	92446-42-9;	;kegg	C10158;	;knapsack	C00002054;	;formula	C9H13NO
chebi:50876				silicon nanotube		Si	Si nanotube				formula	Si
chebi:3392				carbendazim		methyl 2-benzimidazolecarbamate	InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)	BMC	2-(methoxycarbonylamino)-benzimidazole	MBC	COC(=O)Nc1nc2ccccc2[nH]1	2-(methoxycarbonylamino)benzimidazole	191.18670	2-(Methoxy-carbonylamino)-benzimidazol	carbendazime	C9H9N3O2	methyl 1H-benzimidazol-2-ylcarbamate	methyl benzimidazol-2-ylcarbamate	Carbendazim	TWFZGCMQGLPBSX-UHFFFAOYSA-N	1H-benzimidazol-2-ylcarbamic acid methyl ester	Mecarzole	2-benzimidazolecarbamic acid methyl ester		chebi:23003	chebi:87064		wikipedia	Carbendazim;	;pesticides	carbendazim;	;kegg	C10897;	;hmdb	HMDB31769;	;formula	C9H9N3O2;	;cas	10605-21-7;	;patent	US3010968;	;pmid	21315898	22903170	22077925	20833408;	;reaxys	649044
chebi:93692				3-(2-methoxyphenyl)-2-propenoic acid		178.185	C10H10O3	FEGVSPGUHMGGBO-UHFFFAOYSA-N	COC1=CC=CC=C1C=CC(=O)O	InChI=1S/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)		chebi:24689		lincs	LSM-4173;	;formula	C10H10O3
chebi:130698				(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		MYQHHELRUSFZCD-UEXGIBASSA-N	C23H36N4O3	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CCN(C)C)[C@H](C)CO)C	InChI=1S/C23H36N4O3/c1-7-10-26(6)15-21-17(2)14-27(18(3)16-28)23(29)20-12-19(9-8-11-25(4)5)13-24-22(20)30-21/h12-13,17-18,21,28H,7,10-11,14-16H2,1-6H3/t17-,18+,21-/m0/s1	416.558		chebi:35618		lincs	LSM-42247;	;formula	C23H36N4O3
chebi:59781				dimethylthiambutene		263.42100	CC(C=C(c1cccs1)c1cccs1)N(C)C	InChI=1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3	3-dimethylamino-1,1-di-(2'-thienyl)-1-butene	CANBGVXYBPOLRR-UHFFFAOYSA-N	dimethylthiambutene	dimethylthiambutenum	N,N-dimethyl-4,4-di(2-thienyl)-3-buten-2-amine	N,N,1-trimethyl-3,3-di-2-thienylallylamine	N,N,1-trimethyl-3,3-di(2-thienyl)-2-propenylamine	dimetiltiambuteno	C14H17NS2	3-dimethylamino-1,1-bis(2-thienyl)-1-butene	N,N-dimethyl-4,4-di(thiophen-2-yl)but-3-en-2-amine		chebi:32876		cas	524-84-5;	;patent	US2561899	GB657301;	;beilstein	84891;	;formula	C14H17NS2;	;drugbank	DB01444
chebi:109476				N-butyl-1-hydroxy-5-nitro-4-spiro[benzimidazole-2,1'-cyclohexane]imine		CCCCN=C1C(=CC=C2C1=NC3(N2O)CCCCC3)[N+](=O)[O-]	InChI=1S/C16H22N4O3/c1-2-3-11-17-14-13(20(22)23)8-7-12-15(14)18-16(19(12)21)9-5-4-6-10-16/h7-8,21H,2-6,9-11H2,1H3	C16H22N4O3	LNCSRMVOFBGQIE-UHFFFAOYSA-N	318.371				lincs	LSM-20873;	;formula	C16H22N4O3
chebi:107165				2,3,4,5-tetrafluoro-6-(3-methoxyanilino)benzoic acid		C14H9F4NO3	InChI=1S/C14H9F4NO3/c1-22-7-4-2-3-6(5-7)19-13-8(14(20)21)9(15)10(16)11(17)12(13)18/h2-5,19H,1H3,(H,20,21)	PSRYBZDEEXBKMI-UHFFFAOYSA-N	COC1=CC=CC(=C1)NC2=C(C(=C(C(=C2F)F)F)F)C(=O)O	315.220		chebi:22495		lincs	LSM-18519;	;formula	C14H9F4NO3
chebi:102041				(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		525.724	InChI=1S/C31H47N3O4/c1-23-19-34(24(2)22-35)31(36)28-18-27(32(4)5)15-16-29(28)38-25(3)12-10-11-17-37-30(23)21-33(6)20-26-13-8-7-9-14-26/h7-9,13-16,18,23-25,30,35H,10-12,17,19-22H2,1-6H3/t23-,24+,25-,30+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	C31H47N3O4	OPCOPDBCCFUTHV-YDXRHMNESA-N		chebi:24995		lincs	LSM-13401;	;formula	C31H47N3O4
chebi:43521		chebi:43518	chebi:33438		4-iodophenol		p-hydroxyiodobenzene	C6H5IO	4-Jodphenol	4-iodophenol	InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H	p-Jodphenol	4-IODOPHENOL	p-iodophenol	220.00777	VSMDINRNYYEDRN-UHFFFAOYSA-N	Oc1ccc(I)cc1	4-hydroxyphenyl iodide		chebi:24863		cas	540-38-5;	;beilstein	1904544;	;pdbechem	IOL;	;gmelin	278758;	;formula	220.00777	C6H5IO
chebi:53275				ethyl glyoxylate		InChI=1S/C4H6O3/c1-2-7-4(6)3-5/h3H,2H2,1H3	102.08860	C4H6O3	[H]C(=O)C(=O)OCC	DBPFRRFGLYGEJI-UHFFFAOYSA-N	2-oxoacetic acid, ethyl ester	ethyl oxoacetate		chebi:53274	chebi:23990		beilstein	1209486;	;cas	924-44-7;	;formula	C4H6O3
chebi:85337				dapdiamide E		316.31040	3-amino-N-[(2R*,3R*)-3-carbamoyloxirane-2-carbonyl]-L-alanyl-L-valine	C12H20N4O6	BQMJFERCSPVSGR-RULNZFCNSA-N	CC(C)[C@H](NC(=O)[C@H](CN)NC(=O)[C@@H]1O[C@H]1C(N)=O)C(O)=O	InChI=1S/C12H20N4O6/c1-4(2)6(12(20)21)16-10(18)5(3-13)15-11(19)8-7(22-8)9(14)17/h4-8H,3,13H2,1-2H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/t5-,6-,7+,8+/m0/s1		chebi:32955	chebi:85331		reaxys	20499537;	;metacyc	CPD-17543;	;formula	C12H20N4O6;	;pmid	19807062	20041689
chebi:122682				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenoxybenzamide		C30H35N3O5	InChI=1S/C30H35N3O5/c1-20-17-31-21(2)19-37-27-15-12-23(16-26(27)30(35)33(3)18-28(20)36-4)32-29(34)22-10-13-25(14-11-22)38-24-8-6-5-7-9-24/h5-16,20-21,28,31H,17-19H2,1-4H3,(H,32,34)/t20-,21+,28-/m0/s1	HUDWACAATGSXNV-GTNJKRJXSA-N	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C	517.617		chebi:35618		lincs	LSM-34125;	;formula	C30H35N3O5
chebi:102456				4-chloro-N-[(2R,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide		UIWWHFNWICLZIF-SAHWJRBASA-N	505.020	InChI=1S/C23H31ClF2N2O4S/c1-16(23(32-4)14-27(3)13-18-11-20(25)7-10-22(18)26)12-28(17(2)15-29)33(30,31)21-8-5-19(24)6-9-21/h5-11,16-17,23,29H,12-15H2,1-4H3/t16-,17+,23-/m1/s1	C23H31ClF2N2O4S	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@@H](CN(C)CC2=C(C=CC(=C2)F)F)OC		chebi:35358		lincs	LSM-13807;	;formula	C23H31ClF2N2O4S
chebi:33826				1-methoxycyclohexa-1,3-dien-5-yne		1-methoxycyclohexa-1,3-dien-5-yne	COC1=CC=CC#C1	WWRBXCYMNIQNBC-UHFFFAOYSA-N	C7H6O	InChI=1S/C7H6O/c1-8-7-5-3-2-4-6-7/h2-3,5H,1H3	106.12194				beilstein	4369639;	;formula	C7H6O
chebi:27477		chebi:4261	chebi:21112		D-valine		117.14638	InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1	C5H11NO2	KZSNJWFQEVHDMF-SCSAIBSYSA-N	DVA	(R)-valine	(2R)-2-amino-3-methylbutanoic acid	CC(C)[C@@H](N)C(O)=O	D-Valin	(R)-2-Amino-3-methylbutyric acid	D-Valine	D-valine		chebi:27266	chebi:16733		cas	640-68-6;	;pdbechem	DVA;	;kegg	C06417;	;gmelin	82413;	;formula	C5H11NO2;	;beilstein	1721135;	;metacyc	CPD-3642;	;pmid	236834	7118128	23085840	13465080;	;reaxys	1721135
chebi:80682				Platydesmine		C15H17NO3	OYGWMFMSZPRSPD-GFCCVEGCSA-N	COc1c2C[C@@H](Oc2nc2ccccc12)C(C)(C)O	259.30040	InChI=1S/C15H17NO3/c1-15(2,17)12-8-10-13(18-3)9-6-4-5-7-11(9)16-14(10)19-12/h4-7,12,17H,8H2,1-3H3/t12-/m1/s1				cas	2824-86-4;	;kegg	C16721;	;knapsack	C00026361;	;formula	C15H17NO3
chebi:49597		chebi:32489	chebi:49596		3-chloro-L-phenylalanine		InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1	JJDJLFDGCUYZMN-QMMMGPOBSA-N	C9H10ClNO2	3-CHLORO-L-PHENYLALANINE	199.63394	N[C@@H](Cc1cccc(Cl)c1)C(O)=O	(2S)-2-amino-3-(3-chlorophenyl)propanoic acid		chebi:83822	chebi:23129		beilstein	5523927;	;pdbechem	FCL;	;formula	C9H10ClNO2	199.63394
chebi:5385				gliotoxin		Aspergillin	FIVPIPIDMRVLAY-RBJBARPLSA-N	326.39100	C13H14N2O4S2	InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1	[H][C@@]12[C@@H](O)C=CC=C1C[C@@]13SS[C@@](CO)(N(C)C1=O)C(=O)N23	(3R,5aS,6S,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-2,3,6,10-tetrahydro-5aH-3,10a-epidithiopyrazino[1,2-a]indole-1,4-dione		chebi:46761	chebi:35489		wikipedia	Gliotoxin;	;cas	67-99-2;	;kegg	C10595;	;formula	C13H14N2O4S2;	;beilstein	50675;	;pmid	23832115	25494483	24368570	25766143	25816130	16020669	25062268	24847038	25982450;	;knapsack	C00002340;	;reaxys	50675
chebi:63979				20-oxoleukotriene B4		Leukotriene B4-20-aldehyde	O[C@@H](CCCC(O)=O)\\C=C/C=C/C=C/[C@H](O)C\\C=C/CCCCC=O	20-Aldehyde leukotriene B4	20cho-LTB4	InChI=1S/C20H30O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,17-19,22-23H,1-2,6,10-12,15-16H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1	350.44920	(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-20-oxoicosa-6,8,10,14-tetraenoic acid	C20H30O5	LVLQYGYNBVIONY-PSPARDEHSA-N	Ltb4-20-aldehyde	20-OXO-LTB4		chebi:76328	chebi:35972	chebi:50413	chebi:26208	chebi:15904	chebi:25029		cas	115609-68-2;	;pmid	2549038	2155662	2836406;	;formula	C20H30O5
chebi:16572		chebi:20015	chebi:1500	chebi:11794		3-ethylcatechol		C8H10O2	UUCQGNWZASKXNN-UHFFFAOYSA-N	2,3-dihydroxyethylbenzene	3-Ethyl-benzene-1,2-diol	CCc1cccc(O)c1O	3-ethylbenzene-1,2-diol	3-Ethylcatechol	InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3	3-ethyl-benzene-1,2-diol	138.16380	2,3-Dihydroxyethylbenzene				cas	933-99-3;	;um-bbd_compid	c0274;	;kegg	C06728;	;reaxys	2326443;	;formula	C8H10O2
chebi:4808				epimelibiose		C12H22O11	DLRVVLDZNNYCBX-OVEBFGLASA-N	OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	6-O-alpha-D-mannopyranosyl-alpha-D-galactopyranose	342.29648	alpha-D-mannopyranosyl-(1->6)-alpha-D-galactopyranose	6-O-(alpha-D-Galactopyranosyl)-D-mannopyranose	Epimelibiose	InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11+,12+/m1/s1				beilstein	1435368;	;kegg	C05400	G10529;	;hmdb	HMDB06792;	;formula	C12H22O11;	;cas	17296-19-4;	;pmid	13460592	13416199	17345316;	;reaxys	1435368
chebi:50542				menthofuran		4,5,6,7-tetrahydro-3,6-dimethylbenzofuran	4,5,6,7-tetrahydro-3,6-dimethylcoumarone	InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3	CC1CCc2c(C)coc2C1	C10H14O	YGWKXXYGDYYFJU-UHFFFAOYSA-N	3,9-epoxy-p-mentha-3,8-diene	3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran	150.21760				wikipedia	Menthofuran;	;beilstein	112934;	;kegg	C09868;	;formula	C10H14O;	;cas	494-90-6;	;reaxys	112934;	;knapsack	C00003049;	;pmid	18044925	23199997	24050256
chebi:100751				(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile		InChI=1S/C26H21N3O3/c1-32-21-6-4-5-19(15-21)9-8-18-10-12-20(13-11-18)25-23(16-27)29(24(25)17-30)26(31)22-7-2-3-14-28-22/h2-7,10-15,23-25,30H,17H2,1H3/t23-,24-,25+/m1/s1	RQNIZPLHIPGYGU-SDHSZQHLSA-N	COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)C4=CC=CC=N4)CO	423.464	C26H21N3O3				lincs	LSM-12125;	;formula	C26H21N3O3
chebi:34663				4,4'-dinitrostilbene-2,2'-disulfonic acid		4,4'-dinitro-2,2'-stilbenedisulfonic acid	[H]C(=C([H])c1ccc(cc1S(O)(=O)=O)[N+]([O-])=O)c1ccc(cc1S(O)(=O)=O)[N+]([O-])=O	2,2'-(1,2-ethenediyl)bis(5-nitrobenzenesulfonic acid)	dinitrostilbenedisulfonic acid	UETHPMGVZHBAFB-UHFFFAOYSA-N	430.36700	4,4'-Dinitrostilbene-2,2'-disulfonic acid	2,2'-ethene-1,2-diylbis(5-nitrobenzenesulfonic acid)	C14H10N2O10S2	InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)	5,5'-dinitro-2,2'-(ethene-1,2-diyl)dibenzenesulfonic acid	DNDS		chebi:33555		cas	128-42-7;	;beilstein	2794486;	;kegg	C13706;	;formula	C14H10N2O10S2
chebi:209				(3S)-3-Hydroxyacyl-N-acylthioethanolamine		C6H9NO3SR2	O[C@@H]([*])CC(=O)SCCNC([*])=O	(3S)-3-Hydroxyacyl-N-acylthioethanolamine				kegg	C04515;	;formula	C6H9NO3SR2
chebi:111615				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		471.633	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	C27H41N3O4	RZKDUVXCVDUJNN-HHJKRLRDSA-N	InChI=1S/C27H41N3O4/c1-18-14-30(19(2)17-31)27(33)23-13-22(28-26(32)21-9-10-21)11-12-24(23)34-25(18)16-29(3)15-20-7-5-4-6-8-20/h11-13,18-21,25,31H,4-10,14-17H2,1-3H3,(H,28,32)/t18-,19+,25-/m1/s1				lincs	LSM-23029;	;formula	C27H41N3O4
chebi:87816				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc		beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[beta-D-GlcNAc-(1->4)]-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-D-GlcNAc	InChI=1S/C76H127N5O55/c1-17-38(95)49(106)54(111)71(118-17)116-15-31-61(45(102)33(66(115)119-31)77-18(2)90)129-68-35(79-20(4)92)46(103)60(30(14-89)125-68)132-74-57(114)63(134-76-65(53(110)43(100)27(11-86)124-76)136-70-37(81-22(6)94)48(105)59(29(13-88)127-70)131-73-56(113)51(108)41(98)25(9-84)122-73)62(133-67-34(78-19(3)91)44(101)39(96)23(7-82)120-67)32(128-74)16-117-75-64(52(109)42(99)26(10-85)123-75)135-69-36(80-21(5)93)47(104)58(28(12-87)126-69)130-72-55(112)50(107)40(97)24(8-83)121-72/h17,23-76,82-89,95-115H,7-16H2,1-6H3,(H,77,90)(H,78,91)(H,79,92)(H,80,93)(H,81,94)/t17-,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42+,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55+,56+,57-,58+,59+,60+,61+,62+,63+,64-,65-,66?,67-,68-,69-,70-,71+,72-,73-,74-,75-,76+/m0/s1	N-acetyl-beta-D-glucosaminyl-(1->4)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine	C76H127N5O55	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-glucopyranose	[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O[C@@H]4[C@@H]([C@@H](O[C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)NC(=O)C)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O[C@H]%10[C@@H]([C@H](C(O[C@@H]%10CO[C@H]%11[C@H]([C@@H]([C@@H]([C@@H](O%11)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O)O	PWWUZMUIMMJLFK-APJMAEDOSA-N	Galbeta1-4GlcNAcbeta1-2 Manalpha1-6(GlcNAcbeta1-4)(Galbeta1-4GlcNAcbeta1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4(Fucalpha1-6)GlcNAc	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-glucopyranose	Galb1-4GlcNAcb1-2 Mana1-6(GlcNAcb1-4)(Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4(Fuca1-6)GlcNAc	1990.825				pmid	25568069;	;formula	C76H127N5O55
chebi:93913				2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol		OIRDTQYFTABQOQ-UHFFFAOYSA-N	C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O	267.242	C10H13N5O4	InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)		chebi:26394		lincs	LSM-4491;	;formula	C10H13N5O4
chebi:76018				riociguat		WXXSNCNJFUAIDG-UHFFFAOYSA-N	riociguatum	BAY 63-2521	COC(=O)N(C)c1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncccc12	Methyl N-(4,6-diamino-2-{1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl}pyrimidin-5-yl)-N-methylcarbamate	methyl {4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}methylcarbamate	422.41570	riociguat	C20H19FN8O2	Adempas	InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)		chebi:23003		wikipedia	Riociguat;	;pmcid	PMC3363218;	;kegg	D09572;	;formula	C20H19FN8O2;	;cas	625115-55-1;	;patent	WO2011147810	US2009286781	WO2007009607;	;pmid	21789188	23883378	20956169	20801938	19129292	22900035	24092345	23997048	24015306	20424448	23883377	23939482	23883383	21391889	22719060	23978639	23397304	22912874	22936711	23775260	23963798	23204120	23997053;	;reaxys	12581953
chebi:34883				Naphthyl-2-methyl-succinic acid		OC(=O)CC(Cc1ccc2ccccc2c1)C(O)=O	PYGFLAQSMTXFMU-UHFFFAOYSA-N	258.270	Naphthyl-2-methyl-succinic acid	InChI=1S/C15H14O4/c16-14(17)9-13(15(18)19)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9H2,(H,16,17)(H,18,19)	C15H14O4				cas	350044-88-1;	;kegg	C14115;	;formula	C15H14O4
chebi:16389		chebi:15279	chebi:27186	chebi:9852		ubiquinones		a ubiquinone	mitochondrial ubiquinones	Q	mitoquinones	Ubichinon	coenzyme Q	C9H10O4(C5H8)n	Ubiquinones	CoQ	Ubiquinone	250.29030	coenzymes Q	Coenzym Q	mitochondrial ubiquinone	Koenzym Q	Coenzyme Q		chebi:26255	chebi:132124		cas	1339-63-5;	;kegg	C00399;	;pmid	15788391	7599208;	;formula	C9H10O4(C5H8)n
chebi:99871				(2S,3R,4R)-2-cyano-N-(4-fluorophenyl)-4-(hydroxymethyl)-3-[4-(3-pyridinyl)phenyl]-1-azetidinecarboxamide		InChI=1S/C23H19FN4O2/c24-18-7-9-19(10-8-18)27-23(30)28-20(12-25)22(21(28)14-29)16-5-3-15(4-6-16)17-2-1-11-26-13-17/h1-11,13,20-22,29H,14H2,(H,27,30)/t20-,21+,22-/m1/s1	C23H19FN4O2	OSGUSCSJMGIYLG-BHIFYINESA-N	C1=CC(=CN=C1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@@H]3C#N)C(=O)NC4=CC=C(C=C4)F)CO	402.422				lincs	LSM-11250;	;formula	C23H19FN4O2
chebi:104906				N-(4-ethoxyphenyl)-4-[[4-(methylthio)phenyl]sulfonylamino]benzenesulfonamide		478.609	InChI=1S/C21H22N2O5S3/c1-3-28-18-8-4-16(5-9-18)22-30(24,25)20-12-6-17(7-13-20)23-31(26,27)21-14-10-19(29-2)11-15-21/h4-15,22-23H,3H2,1-2H3	C21H22N2O5S3	CCOC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)SC	XTTQSXYATLSOHS-UHFFFAOYSA-N		chebi:35358		lincs	LSM-16269;	;formula	C21H22N2O5S3
chebi:75444				1-oleoyl-2-decanoyl-sn-glycerol		QORDPBOHDCIDSN-RIHFKXFCSA-N	C31H58O5	DG (18:1(9Z)/10:0/0:0)	1-oleoyl-2-caprinoyl-sn-glycerol	510.790	O([C@@H](CO)COC(CCCCCCC/C=C\\CCCCCCCC)=O)C(CCCCCCCCC)=O	1-(9Z)-octadecenoyl-2-decanoyl-sn-glycerol	(2S)-2-(decanoyloxy)-3-hydroxypropyl (9Z)-octadec-9-enoate	1-oleoyl-2-capryl-sn-glycerol	InChI=1S/C31H58O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-19-10-8-6-4-2/h14-15,29,32H,3-13,16-28H2,1-2H3/b15-14-/t29-/m0/s1		chebi:87658	chebi:17815		formula	C31H58O5
chebi:69693				Cyclosordariolone, (rac)-		C12H12O4	220.22130	rac-1,6-Dihydroxy-5-(hydroxymethyl)-1-methylnaphthalen-2(1H)-one	YFFBGKSSWQKSMK-UHFFFAOYSA-N	CC1(O)C(=O)C=Cc2c(CO)c(O)ccc12	InChI=1S/C12H12O4/c1-12(16)9-3-4-10(14)8(6-13)7(9)2-5-11(12)15/h2-5,13-14,16H,6H2,1H3				pmid	21942847;	;formula	C12H12O4
chebi:89201				DG(18:2(9Z,12Z)/20:3(5Z,8Z,11Z)/0:0)		Diacylglycerol	Diglyceride	DG(38:5)	DAG(18:2n6/20:3n9)	DG(18:2/20:3)	Diacylglycerol(38:5)	DAG(18:2w6/20:3w9)	Diacylglycerol(18:2/20:3)	DAG(38:5)	Diacylglycerol(18:2n6/20:3n9)	DG(18:2n6/20:3n9)	(2S)-1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate	DAG(18:2/20:3)	1-Linoleoyl-2-meadoyl-sn-glycerol	642.993	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])O	Diacylglycerol(18:2w6/20:3w9)	HGZIMBMJGQIUGE-VUKZTOICSA-N	DG(18:2w6/20:3w9)	C41H70O5	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21-22,24,28,30,39,42H,3-11,13,15-16,20,23,25-27,29,31-38H2,1-2H3/b14-12-,19-17-,21-18-,24-22-,30-28-/t39-/m0/s1		chebi:18035		hmdb	HMDB07255;	;pmid	20671299;	;formula	C41H70O5
chebi:51625				indolinone		C8H7NO				formula	C8H7NO
chebi:66381				michaolide H		522.58460	C27H38O10	InChI=1S/C27H38O10/c1-14-8-10-20(33-16(3)28)15(2)9-11-22(35-18(5)30)27(6)25(37-27)24-23(21(12-14)34-17(4)29)19(13-32-7)26(31)36-24/h8-9,19-25H,10-13H2,1-7H3/b14-8+,15-9+/t19-,20-,21+,22+,23+,24-,25-,27-/m0/s1	OCEBYVKMYIOKNW-ZPWOZIFKSA-N	[H][C@@]12[C@@H](C\\C(C)=C\\C[C@H](OC(C)=O)\\C(C)=C\\C[C@@H](OC(C)=O)[C@]3(C)O[C@@]3([H])[C@@]1([H])OC(=O)[C@H]2COC)OC(C)=O	(1aS,1bS,4R,4aR,5R,7E,10S,11E,14R,14aS)-4-(methoxymethyl)-7,11,14a-trimethyl-3-oxo-1a,1b,3,4,4a,5,6,9,10,13,14,14a-dodecahydrooxireno[13,14]cyclotetradeca[1,2-b]furan-5,10,14-triyl triacetate		chebi:37581	chebi:32955	chebi:47622		pmid	17473465;	;formula	C27H38O10;	;reaxys	11101592
chebi:42316				3-ethyl-2-[(2Z)-2-(3-ethyl-6-sulfo-1,3-benzothiazol-2(3H)-ylidene)hydrazino]-6-sulfo-3H-1,3-benzothiazol-1-ium		(2Z)-3-ethyl-2-[(2E)-(3-ethyl-6-sulfo-1,3-benzothiazol-2(3H)-ylidene)hydrazono]-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid	C18H18N4O6S4	[H]OS(=O)(=O)c1c([H])c([H])c2n(c(=NN=c3sc4c([H])c(c([H])c([H])c4n3C([H])([H])C([H])([H])[H])S(=O)(=O)O[H])sc2c1[H])C([H])([H])C([H])([H])[H]	514.62288	3-ethyl-2-[(2Z)-2-(3-ethyl-6-sulfo-1,3-benzothiazol-2(3H)-ylidene)hydrazino]-6-sulfo-3H-1,3-benzothiazol-1-ium	ZTOJFFHGPLIVKC-CLFAGFIQSA-N	InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)/b19-17-,20-18-		chebi:33551		pdbechem	EBS;	;formula	C18H18N4O6S4
chebi:58893				precorrin-1(8-)		precorrin-1 octaanion	C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=N/C1=C\\c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O	842.75760	3,3',3'',3'''-[(12S,13S)-3,8,13,17-tetrakis(carboxylatomethyl)-13-methyl-5,10,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate	C41H38N4O16	CJLVUWULFKHGFB-NZCAJUPMSA-F	InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8/b32-16-/t24-,41+/m1/s1		chebi:59140		formula	C41H38N4O16
chebi:126956				N-[[(4R,5S)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@H](C)CO	526.690	YNRAMKWVNRHNLY-VHFRWLAGSA-N	InChI=1S/C29H38N2O5S/c1-21-18-31(22(2)20-32)37(34,35)28-15-14-25(24-12-8-5-9-13-24)17-26(28)36-27(21)19-30(3)29(33)16-23-10-6-4-7-11-23/h4,6-7,10-12,14-15,17,21-22,27,32H,5,8-9,13,16,18-20H2,1-3H3/t21-,22-,27-/m1/s1	C29H38N2O5S		chebi:22160		lincs	LSM-38519;	;formula	C29H38N2O5S
chebi:86404				chlorobiocin-like antibiotic		CO[C@@H]1[C@@H](OC(=O)c2ccc[nH]2)[C@@H](O)[C@H](O*)OC1(C)C	284.28510	C13H18NO6				pmid	12898629;	;formula	C13H18NO6
chebi:127748				[(8S,9R,10S)-9-(4-bromophenyl)-6-(2-pyridinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		HJWSQNVGAXLPTC-NJDAHSKKSA-N	C21H26BrN3O	C1CCN2[C@H](CN(C1)CC3=CC=CC=N3)[C@H]([C@H]2CO)C4=CC=C(C=C4)Br	416.355	InChI=1S/C21H26BrN3O/c22-17-8-6-16(7-9-17)21-19-14-24(13-18-5-1-2-10-23-18)11-3-4-12-25(19)20(21)15-26/h1-2,5-10,19-21,26H,3-4,11-15H2/t19-,20-,21-/m1/s1				lincs	LSM-39305;	;formula	C21H26BrN3O
chebi:127518				1-[(3S,9S,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C34H46ClN5O8S	XQVZVPLVZQHPJK-JFTYLQGJSA-N	720.278	InChI=1S/C34H46ClN5O8S/c1-21-18-40(22(2)20-41)33(42)29-17-27(36-34(43)37-32-24(4)38-48-25(32)5)12-15-30(29)47-23(3)9-7-8-16-46-31(21)19-39(6)49(44,45)28-13-10-26(35)11-14-28/h10-15,17,21-23,31,41H,7-9,16,18-20H2,1-6H3,(H2,36,37,43)/t21-,22-,23+,31-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl		chebi:24995		lincs	LSM-39076;	;formula	C34H46ClN5O8S
chebi:125969				(2S,3S)-2-(hydroxymethyl)-6-[1-oxo-2-(3-pyridinyl)ethyl]-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-1-carboxamide		InChI=1S/C23H28N4O3/c1-16(2)25-22(30)27-19(13-28)21(18-8-4-3-5-9-18)23(27)14-26(15-23)20(29)11-17-7-6-10-24-12-17/h3-10,12,16,19,21,28H,11,13-15H2,1-2H3,(H,25,30)/t19-,21+/m1/s1	CC(C)NC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)CC3=CN=CC=C3)C4=CC=CC=C4)CO	408.494	SIKHWUIDTFHNIZ-CTNGQTDRSA-N	C23H28N4O3				lincs	LSM-37536;	;formula	C23H28N4O3
chebi:45984				2''-(4-methoxyphenyl)-5-(3-aminopyrrolidin-1-yl)-2,5',2',5''-ter(benzimidazole)		InChI=1S/C32H28N8O/c1-41-23-7-2-18(3-8-23)30-34-24-9-4-19(14-27(24)37-30)31-35-25-10-5-20(15-28(25)38-31)32-36-26-11-6-22(16-29(26)39-32)40-13-12-21(33)17-40/h2-11,14-16,21H,12-13,17,33H2,1H3,(H,34,37)(H,35,38)(H,36,39)/p+1/t21-/m0/s1	C32H29N8O	2''-(4-METHOXYPHENYL)-5-(3-AMINO-1-PYRROLIDINYL)-2,5',2',5''-TRI-BENZIMIDAZOLE	(3S)-1-[2''-(4-methoxyphenyl)-1H,3'H,3''H-2,5':2',5''-terbenzimidazol-6-yl]pyrrolidin-3-aminium	MEDNUDGNJOXVKL-NRFANRHFSA-O	[H]c1c([H])c(c([H])c([H])c1OC([H])([H])[H])-c1nc2c([H])c([H])c(c([H])c2n1[H])-c1nc2c([H])c([H])c(c([H])c2n1[H])-c1nc2c([H])c([H])c(c([H])c2n1[H])N1C([H])([H])C([H])([H])[C@]([H])([N+]([H])([H])[H])C1([H])[H]	541.62598				pdbechem	TBZ;	;formula	C32H29N8O
chebi:106430				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C20H31N3O4/c1-6-19(24)22-15-7-8-17-16(9-15)20(25)23(4)11-18(26-5)13(2)10-21-14(3)12-27-17/h7-9,13-14,18,21H,6,10-12H2,1-5H3,(H,22,24)/t13-,14-,18+/m0/s1	C20H31N3O4	NSJHBAKZFARZIY-SUNYJGFJSA-N	377.479	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@@H]([C@@H](CN(C2=O)C)OC)C)C		chebi:24995		lincs	LSM-17789;	;formula	C20H31N3O4
chebi:118906				N-[3-(dimethylamino)propyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		390.477	InChI=1S/C20H30N4O4/c1-24(2)10-4-9-22-19(26)12-16-6-7-17(18(14-25)28-16)23-20(27)11-15-5-3-8-21-13-15/h3,5-8,13,16-18,25H,4,9-12,14H2,1-2H3,(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1	CN(C)CCCNC(=O)C[C@@H]1C=C[C@@H]([C@@H](O1)CO)NC(=O)CC2=CN=CC=C2	DTKWTAJBQNGVNM-BZSNNMDCSA-N	C20H30N4O4				lincs	LSM-30355;	;formula	C20H30N4O4
chebi:103113				N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]acetamide		COC1=CC=CC=C1NC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	C23H27Cl2N3O5	496.384	XCDRDXJNPKYISK-NYSBEXSLSA-N	InChI=1S/C23H27Cl2N3O5/c1-32-20-5-3-2-4-18(20)27-23(31)28-19-9-7-15(33-21(19)13-29)11-22(30)26-12-14-6-8-16(24)17(25)10-14/h2-6,8,10,15,19,21,29H,7,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t15-,19+,21+/m0/s1				lincs	LSM-14458;	;formula	C23H27Cl2N3O5
chebi:126513				N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		UASLWQYOELVMOC-DYLHXGEVSA-N	564.717	InChI=1S/C27H36N2O7S2/c1-19-16-29(20(2)18-30)38(33,34)27-13-12-22(21-8-5-6-9-21)14-25(27)36-26(19)17-28(3)37(31,32)24-11-7-10-23(15-24)35-4/h7-8,10-15,19-20,26,30H,5-6,9,16-18H2,1-4H3/t19-,20-,26-/m0/s1	C27H36N2O7S2	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)[C@@H](C)CO		chebi:35358		lincs	LSM-38077;	;formula	C27H36N2O7S2
chebi:16673		chebi:26353	chebi:8587	chebi:14956		protochlorophyllide		Protochlorophyllide	CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6C(CCC(O)=O)=C(C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2	QBPCOMNNISRCTC-KKNVGXODSA-L	InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1	C35H32MgN4O5	{3-[(21R)-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinyl-3,4-didehydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium	protochlorophyllide a	{3-[(21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3,4-didehydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium	612.95700				wikipedia	Protochlorophyllide;	;cas	20369-67-9;	;pdbechem	PMR;	;kegg	C02880;	;formula	C35H32MgN4O5;	;beilstein	7511448;	;reaxys	19512139;	;pmid	21678944	21190679	16668650
chebi:107376				2-(benzenesulfonyl)-3-[9-methyl-2-(4-methyl-1-piperazinyl)-4-oxo-3-pyrido[1,2-a]pyrimidinyl]-2-propenenitrile		InChI=1S/C23H23N5O3S/c1-17-7-6-10-28-21(17)25-22(27-13-11-26(2)12-14-27)20(23(28)29)15-19(16-24)32(30,31)18-8-4-3-5-9-18/h3-10,15H,11-14H2,1-2H3	CC1=CC=CN2C1=NC(=C(C2=O)C=C(C#N)S(=O)(=O)C3=CC=CC=C3)N4CCN(CC4)C	449.527	C23H23N5O3S	VEBZEIIKHSMIHX-UHFFFAOYSA-N				lincs	LSM-18730;	;formula	C23H23N5O3S
chebi:129884				(6S,7R,8R)-8-(hydroxymethyl)-4-(1-oxopropyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		389.448	InChI=1S/C23H23N3O3/c1-2-21(28)25-13-19-23(20(15-27)26(19)22(29)14-25)18-9-7-16(8-10-18)5-6-17-4-3-11-24-12-17/h3-4,7-12,19-20,23,27H,2,13-15H2,1H3/t19-,20+,23-/m1/s1	CCC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4	HIXZTRBEXPKGLV-ZRCGQRJVSA-N	C23H23N3O3				lincs	LSM-41435;	;formula	C23H23N3O3
chebi:93585				2,4-difluorobenzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		CKDLLKBLDQIWTK-UHFFFAOYSA-N	C23H14F2N2O3S	C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=C(C=C(C=C4)F)F	436.433	InChI=1S/C23H14F2N2O3S/c24-16-10-11-19(20(25)14-16)22(28)29-12-3-4-13-31-23-27-26-21(30-23)18-9-5-7-15-6-1-2-8-17(15)18/h1-2,5-11,14H,12-13H2				lincs	LSM-4034;	;formula	C23H14F2N2O3S
chebi:80703				Acetyllycopsamine		341.39940	C17H27NO6	RKDOFSJTBIDAHX-OFSOMGBPSA-N	CC(C)[C@](O)([C@H](C)O)C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12	InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15+,17-/m0/s1				cas	73544-48-6;	;kegg	C16751;	;knapsack	C00026164;	;formula	C17H27NO6
chebi:81341				Capillartemisin A		316.39150	CC(C)=CCc1cc(\\C=C\\C(O)=O)cc(C\\C=C(/C)CO)c1O	HEFPIIHDRLNTDN-JBFPSKHUSA-N	InChI=1S/C19H24O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-6,9-11,20,23H,7-8,12H2,1-3H3,(H,21,22)/b9-6+,14-5+	C19H24O4		chebi:24689		cas	85819-52-9;	;kegg	C17789;	;formula	C19H24O4
chebi:86479				cyclo(ENPVVHFFYNIVTPRTP)		CCC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)C(C)O)C(C)O)C(C)C)C(C)C	cyclo(L-arginyl-L-threonyl-L-prolyl-L-glutaminyl-L-asparaginyl-L-prolyl-L-valyl-L-valyl-L-histidyl-L-phenylalanyl-L-phenylalanyl-L-tyrosyl-L-asparaginyl-L-isoleucyl-L-valyl-L-threonyl-L-prolyl)	C96H139N25O23	2011.28460	InChI=1S/C96H139N25O23/c1-11-51(8)76-92(141)115-75(50(6)7)91(140)118-78(53(10)123)95(144)121-39-20-27-67(121)86(135)105-59(26-18-36-103-96(100)101)80(129)117-77(52(9)122)94(143)120-38-21-28-68(120)87(136)106-60(34-35-70(97)125)79(128)112-66(45-72(99)127)93(142)119-37-19-29-69(119)88(137)113-74(49(4)5)90(139)114-73(48(2)3)89(138)111-64(43-57-46-102-47-104-57)84(133)109-62(41-55-24-16-13-17-25-55)82(131)107-61(40-54-22-14-12-15-23-54)81(130)108-63(42-56-30-32-58(124)33-31-56)83(132)110-65(44-71(98)126)85(134)116-76/h12-17,22-25,30-33,46-53,59-69,73-78,122-124H,11,18-21,26-29,34-45H2,1-10H3,(H2,97,125)(H2,98,126)(H2,99,127)(H,102,104)(H,105,135)(H,106,136)(H,107,131)(H,108,130)(H,109,133)(H,110,132)(H,111,138)(H,112,128)(H,113,137)(H,114,139)(H,115,141)(H,116,134)(H,117,129)(H,118,140)(H4,100,101,103)/t51?,52?,53?,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,73-,74-,75-,76-,77-,78-/m0/s1	cyclo(83-89)MBP83-99(Y(91))	cyclo(-Arg-Thr-Pro-Glu-Asp-Pro-Val-Val-His-Phe-Phe-Tyr-Asp-Ile-Val-Thr-Pro-)	QNNNUXVXMXIGPF-RAOSYMPNSA-N		chebi:24613		pmid	26082772;	;formula	C96H139N25O23
chebi:110595				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		454.563	NNNVUZWVJCJNJO-QZTZHPFYSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3	C25H34N4O4	InChI=1S/C25H34N4O4/c1-17-13-29(14-21-8-6-7-11-26-21)18(2)16-33-23-10-9-20(27-19(3)30)12-22(23)25(31)28(4)15-24(17)32-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,27,30)/t17-,18-,24-/m1/s1		chebi:24995		lincs	LSM-22040;	;formula	C25H34N4O4
chebi:89161				Urate radical		InChI=1S/C5H3N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H3,6,7,8,9,10,11,12)	C12=C(N=C(=N1)O)N=C(N=C2O)O	C5H3N4O3	purine-2,6,8-triol	167.103	RKXSGLUFSIPOGU-UHFFFAOYSA-N				hmdb	HMDB60260;	;pmid	23455439;	;formula	C5H3N4O3
chebi:102127				N-[(2S,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyridinecarboxamide		UVJMALWFIRFJAR-ZHALLVOQSA-N	InChI=1S/C21H21F2N3O4/c22-14-7-13(8-15(23)9-14)11-25-20(28)10-16-4-5-17(19(12-27)30-16)26-21(29)18-3-1-2-6-24-18/h1-9,16-17,19,27H,10-12H2,(H,25,28)(H,26,29)/t16-,17-,19-/m1/s1	417.407	C21H21F2N3O4	C1=CC=NC(=C1)C(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=CC(=C3)F)F		chebi:25529		lincs	LSM-13487;	;formula	C21H21F2N3O4
chebi:123722				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		InChI=1S/C22H28N4O4/c1-14-12-26(15(2)13-27)22(29)17-5-4-6-18(20(17)30-19(14)11-23-3)25-21(28)16-7-9-24-10-8-16/h4-10,14-15,19,23,27H,11-13H2,1-3H3,(H,25,28)/t14-,15-,19+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CNC)[C@@H](C)CO	412.483	IQALWFQIGLFPJZ-YZVOILCLSA-N	C22H28N4O4		chebi:25529		lincs	LSM-35164;	;formula	C22H28N4O4
chebi:66962				cannabigerolate		cannabigerolate(1-)	C22H31O4	359.47910	cannabigerolate	InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/p-1/b16-12+	CCCCCc1cc(O)c(C\\C=C(/C)CCC=C(C)C)c(O)c1C([O-])=O	SEEZIOZEUUMJME-FOWTUZBSSA-M	cannabigerolate anion	3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-pentylbenzoate		chebi:36084		pmid	9607329	22802619;	;formula	C22H31O4
chebi:66499				yuccalan		ALKMFECERUDLEI-UBXCSCSKSA-N	[H][C@@]1(OC[C@H]2O[C@@]([H])(O[C@H]3CC[C@@]4(C)[C@]([H])(C3)[C@@H](O)C[C@]3([H])[C@]4([H])CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](CO)CO5)[C@@H](C)[C@]43[H])[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	772.91650	InChI=1S/C39H64O15/c1-17-28-25(54-39(17)9-4-18(13-40)15-50-39)12-22-20-11-24(42)23-10-19(5-7-37(23,2)21(20)6-8-38(22,28)3)51-36-34(48)32(46)30(44)27(53-36)16-49-35-33(47)31(45)29(43)26(14-41)52-35/h17-36,40-48H,4-16H2,1-3H3/t17-,18-,19-,20+,21-,22-,23+,24-,25-,26+,27+,28-,29+,30+,31-,32-,33+,34+,35+,36+,37+,38-,39+/m0/s1	C39H64O15	3-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(3beta, 5alpha, 6alpha, 25S)-spirostan-3,6,27-triol	(3beta,5alpha,6alpha,25S)-6,27-dihydroxyspirostan-3-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside				pmid	17615670;	;formula	C39H64O15
chebi:98863				2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		InChI=1S/C26H31FN2O6S/c27-16-6-9-20(10-7-16)36(32,33)29-18-8-11-23-21(12-18)22-13-19(34-24(15-30)26(22)35-23)14-25(31)28-17-4-2-1-3-5-17/h6-12,17,19,22,24,26,29-30H,1-5,13-15H2,(H,28,31)/t19-,22+,24-,26-/m0/s1	C1CCC(CC1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	SGAJFFANPLXWDT-SFUHPXFESA-N	C26H31FN2O6S	518.600		chebi:35358		lincs	LSM-10242;	;formula	C26H31FN2O6S
chebi:78194				(2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-coenzyme A		InChI=1S/C43H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-23,30-32,36-38,42,53-54H,4,7,10,13,16,19,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,23-22+/t32-,36-,37-,38+,42-/m1/s1	C43H64N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosa-2,4,7,10,13,16,19-heptaenoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	HTSMCTDWAPSBNO-CWGSFJFBSA-N	1075.99100	(2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-coenzyme A		chebi:33184	chebi:85555		formula	C43H64N7O17P3S
chebi:100041				N-[(2R,3S)-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide		C[C@H](CN([C@H](C)CO)C(=O)C1=CC=CC=C1)[C@@H](CN(C)CC2=CC3=C(C=C2)OCO3)OC	RDQYWFNTQPCNSM-KHCICDEESA-N	InChI=1S/C25H34N2O5/c1-18(13-27(19(2)16-28)25(29)21-8-6-5-7-9-21)24(30-4)15-26(3)14-20-10-11-22-23(12-20)32-17-31-22/h5-12,18-19,24,28H,13-17H2,1-4H3/t18-,19-,24-/m1/s1	C25H34N2O5	442.549				lincs	LSM-11420;	;formula	C25H34N2O5
chebi:104033				5-ethyl-N3-[(2-fluorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine		DGHXNZQGSIGCPJ-UHFFFAOYSA-N	C11H13FN6	InChI=1S/C11H13FN6/c1-2-10-15-17-11(18(10)13)16-14-7-8-5-3-4-6-9(8)12/h3-7H,2,13H2,1H3,(H,16,17)	CCC1=NN=C(N1N)NN=CC2=CC=CC=C2F	248.260				lincs	LSM-15391;	;formula	C11H13FN6
chebi:76053				brominated poly[d(GC)]		Br-poly(dG-dC)	brominated poly(dG-dC)	H2O.(C19H22Br2N8O12P2)n		chebi:75980		pmid	4092691;	;formula	H2O.(C19H22Br2N8O12P2)n
chebi:28968		chebi:21439	chebi:12530	chebi:7063		N'-phosphoguanidinoethyl methyl hydrogen phosphate		C4H13N3O7P2	InChI=1S/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)	N'-phosphoguanidinoethyl methyl phosphate	(6-hydroxy-6-oxido-5,7-dioxa-2-aza-6-phosphaoctan-1-imidoyl)phosphoramidic acid	2-{[imino(phosphonoamino)methyl]amino}ethyl methyl hydrogen phosphate	SKVVAASQKFJYKN-UHFFFAOYSA-N	COP(O)(=O)OCCNC(=N)NP(O)(O)=O	277.10956	N'-Phosphoguanidinoethyl methyl phosphate				kegg	C04503;	;formula	C4H13N3O7P2
chebi:106863				1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		InChI=1S/C31H46N4O6/c1-21-18-35(22(2)20-36)30(37)27-17-25(33-31(38)32-24-10-13-26(39-6)14-11-24)12-15-28(27)41-23(3)9-7-8-16-40-29(21)19-34(4)5/h10-15,17,21-23,29,36H,7-9,16,18-20H2,1-6H3,(H2,32,33,38)/t21-,22-,23-,29-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C	C31H46N4O6	570.721	PSEUFYCSFOBFBF-PZNASWHRSA-N		chebi:24995		lincs	LSM-18218;	;formula	C31H46N4O6
chebi:67005				N-(2-hydroxyoctadecanoyl)eicosasphinganine		612.02230	DIZADSMWNSTHGP-IFXQGTRDSA-N	DHC-B' 20:0/18:0	C38H77NO4	CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCCCC	N-[(2S,3R)-1,3-dihydroxyicosan-2-yl]-2-hydroxyoctadecanamide	InChI=1S/C38H77NO4/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-36(41)35(34-40)39-38(43)37(42)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h35-37,40-42H,3-34H2,1-2H3,(H,39,43)/t35-,36+,37?/m0/s1	N-(2-hydroxyoctadecanoyl)-C20-sphinganine	N-(2-hydroxyoctadecanoyl)icosasphinganine	Cer(d20:0/18:0(2OH))	N-(2-hydroxyoctadecanoyl)-eicosasphinganine		chebi:71984		formula	C38H77NO4;	;lipid_maps_instance	LMSP02020036
chebi:18311		chebi:1930	chebi:26511	chebi:15008		quinoline-4-carboxylic acid		C10H7NO2	Quinoline-4-carboxylate	Quinoline-4-carboxylic acid	4-Quinolinecarboxylic acid	Cinchonic acid	quinoline-4-carboxylic acid	InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)	C12=C(N=CC=C1C(O)=O)C=CC=C2	173.168	VQMSRUREDGBWKT-UHFFFAOYSA-N		chebi:26512		beilstein	5224;	;cas	486-74-8;	;kegg	C06414;	;gmelin	408550;	;formula	C10H7NO2
chebi:103669				1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C30H42N4O7/c1-19-16-34(20(2)17-35)29(36)24-13-22(32-30(37)33-23-9-11-26-27(14-23)40-18-39-26)8-10-25(24)41-21(3)7-5-6-12-38-28(19)15-31-4/h8-11,13-14,19-21,28,31,35H,5-7,12,15-18H2,1-4H3,(H2,32,33,37)/t19-,20-,21+,28-/m1/s1	570.678	C30H42N4O7	DZFCVSNNMFSZPA-DNPYRZTBSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-15013;	;formula	C30H42N4O7
chebi:121588				5-[(1-ethyl-2,5-dimethyl-3-pyrrolyl)methylidene]-3-phenylimidazolidine-2,4-dione		C18H19N3O2	InChI=1S/C18H19N3O2/c1-4-20-12(2)10-14(13(20)3)11-16-17(22)21(18(23)19-16)15-8-6-5-7-9-15/h5-11H,4H2,1-3H3,(H,19,23)	CCN1C(=CC(=C1C)C=C2C(=O)N(C(=O)N2)C3=CC=CC=C3)C	309.363	KEUJKDKAKDGXCP-UHFFFAOYSA-N				lincs	LSM-33031;	;formula	C18H19N3O2
chebi:129867				1-[2-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]-1-cyclopentanol		446.585	C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@H]3CO)CC5=CN=CN=C5)O	C27H34N4O2	InChI=1S/C27H34N4O2/c32-19-25-26(23-7-5-21(6-8-23)9-12-27(33)10-1-2-11-27)24-18-30(13-3-4-14-31(24)25)17-22-15-28-20-29-16-22/h5-8,15-16,20,24-26,32-33H,1-4,10-11,13-14,17-19H2/t24-,25+,26-/m1/s1	XBLMBZLFERXHHT-UODIDJSMSA-N				lincs	LSM-41418;	;formula	C27H34N4O2
chebi:32892				nonane		InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3	128.25510	BKIMMITUMNQMOS-UHFFFAOYSA-N	n-nonane	Nonan	nonane	CCCCCCCCC	CH3-[CH2]7-CH3	C9H20		chebi:18310		beilstein	1696917;	;hmdb	HMDB29595;	;formula	C9H20;	;gmelin	240576;	;lipid_maps_instance	LMFA11000579;	;cas	111-84-2;	;pmid	23822267;	;knapsack	C00034882;	;reaxys	1696917
chebi:115815				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CC=NC=C3)C)OC)C	MWXNSOOKWBVWAA-IXFSTUDKSA-N	482.573	C26H34N4O5	InChI=1S/C26H34N4O5/c1-6-24(31)28-20-7-8-21-22(13-20)35-16-18(3)30(25(32)19-9-11-27-12-10-19)14-17(2)23(34-5)15-29(4)26(21)33/h7-13,17-18,23H,6,14-16H2,1-5H3,(H,28,31)/t17-,18+,23-/m0/s1		chebi:24995		lincs	LSM-27272;	;formula	C26H34N4O5
chebi:39558				tetratriacontaethylene glycol monomethyl ether		VUYXVWGKCKTUMF-UHFFFAOYSA-N	InChI=1S/C69H140O35/c1-71-4-5-73-8-9-75-12-13-77-16-17-79-20-21-81-24-25-83-28-29-85-32-33-87-36-37-89-40-41-91-44-45-93-48-49-95-52-53-97-56-57-99-60-61-101-64-65-103-68-69-104-67-66-102-63-62-100-59-58-98-55-54-96-51-50-94-47-46-92-43-42-90-39-38-88-35-34-86-31-30-84-27-26-82-23-22-80-19-18-78-15-14-76-11-10-74-7-6-72-3-2-70/h70H,2-69H2,1H3	C69H140O35	POLYETHYLENE GLYCOL (N=34)	1529.82890	COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98,101-tetratriacontaoxatrihectan-103-ol		chebi:46792		pdbechem	15P;	;formula	C69H140O35
chebi:98369				LSM-9748		GTRXSASKUSVSHJ-DKGMKSHISA-N	InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)28-15-8-7-14-27(28)26-13-6-5-10-23(26)20-38-29(21)18-31(3)39(35,36)25-12-9-11-24(16-25)37-4/h5-16,21-22,29,33H,17-20H2,1-4H3/t21-,22+,29+/m0/s1	C30H36N2O6S	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)[C@H](C)CO	552.684		chebi:35358		lincs	LSM-9748;	;formula	C30H36N2O6S
chebi:126263				LSM-37829		362.466	PTKQWCOSPHHWRV-GIWBLDEGSA-N	InChI=1S/C23H26N2O2/c1-2-6-17-9-11-19(12-10-17)23-20-14-24(13-18-7-4-3-5-8-18)15-22(27)25(20)21(23)16-26/h2-12,20-21,23,26H,13-16H2,1H3/t20-,21+,23+/m1/s1	C23H26N2O2	CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)CC4=CC=CC=C4				lincs	LSM-37829;	;formula	C23H26N2O2
chebi:105535				1-[4-(3,4-dimethylphenyl)sulfonyl-1-piperazinyl]-3-(5-methyl-2-furanyl)-2-propen-1-one		CC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)C=CC3=CC=C(O3)C)C	388.482	ATNOWKHZXUTJKM-UHFFFAOYSA-N	InChI=1S/C20H24N2O4S/c1-15-4-8-19(14-16(15)2)27(24,25)22-12-10-21(11-13-22)20(23)9-7-18-6-5-17(3)26-18/h4-9,14H,10-13H2,1-3H3	C20H24N2O4S		chebi:35358		lincs	LSM-16898;	;formula	C20H24N2O4S
chebi:122800				1-[(5R,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3	C26H40N4O5	UUOIXUNLVHGQEP-STSQHVNTSA-N	InChI=1S/C26H40N4O5/c1-16(2)27-26(33)28-20-9-10-21-22(12-20)35-15-18(4)30(24(31)11-19-7-8-19)13-17(3)23(34-6)14-29(5)25(21)32/h9-10,12,16-19,23H,7-8,11,13-15H2,1-6H3,(H2,27,28,33)/t17-,18+,23+/m1/s1	488.621		chebi:24995		lincs	LSM-34243;	;formula	C26H40N4O5
chebi:126761				(2S)-2-[(4R,5S)-8-(1-cyclopentenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C27H35FN2O4S/c1-19-15-30(20(2)18-31)35(32,33)27-13-12-22(21-8-4-5-9-21)14-25(27)34-26(19)17-29(3)16-23-10-6-7-11-24(23)28/h6-8,10-14,19-20,26,31H,4-5,9,15-18H2,1-3H3/t19-,20+,26-/m1/s1	C27H35FN2O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)CC4=CC=CC=C4F)[C@@H](C)CO	PQGYKYWXFAJTLI-BVFVYWQFSA-N	502.643				lincs	LSM-38324;	;formula	C27H35FN2O4S
chebi:87308				2-(dichloromethyl)tetrahydrofuran		alpha,alpha-dichloromethyltetrahydrofuran	ClC(Cl)C1CCCO1	155.02200	C5H8Cl2O	InChI=1S/C5H8Cl2O/c6-5(7)4-2-1-3-8-4/h4-5H,1-3H2	2-(dichloromethyl)oxolane	LRRYUPYELLDERY-UHFFFAOYSA-N				reaxys	1280237;	;formula	C5H8Cl2O
chebi:66262				trierixin		COC1CC(=O)Nc2c(O)c(CC\\C=C(C)/C(O)C(C)C(C\\C=C\\C=C\\C=C\\1)OC(=O)C(C)NC(=O)C1CCCCC1)cc(O)c2SC	InChI=1S/C37H52N2O8S/c1-23-15-14-18-27-21-29(40)35(48-5)32(34(27)43)39-31(41)22-28(46-4)19-12-7-6-8-13-20-30(24(2)33(23)42)47-37(45)25(3)38-36(44)26-16-10-9-11-17-26/h6-8,12-13,15,19,21,24-26,28,30,33,40,42-43H,9-11,14,16-18,20,22H2,1-5H3,(H,38,44)(H,39,41)/b7-6+,13-8+,19-12+,23-15-	C37H52N2O8S	(6E,8E,10E,16Z)-15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-23-(methylsulfanyl)-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl N-(cyclohexylcarbonyl)alaninate	JYAJEGBJMODZBK-GTRHLNJYSA-N	684.88200		chebi:35683	chebi:35681	chebi:33308	chebi:24995	chebi:25698		pmid	17917242	17917237	21448188;	;formula	C37H52N2O8S
chebi:30391				hexafluoronickelate(3-)		InChI=1S/6FH.Ni/h6*1H;/q;;;;;;+3/p-6	F[Ni-3](F)(F)(F)(F)F	MNAUOKKVRVYLBI-UHFFFAOYSA-H	F6Ni	hexafluoridonickelate(3-)	[NiF6](3-)	hexafluoridonickelate(III)	172.68382				gmelin	130802;	;formula	F6Ni;	;molbase	45
chebi:115106				2-[[(5-anilino-1,3,4-thiadiazol-2-yl)thio]methyl]isoindole-1,3-dione		C17H12N4O2S2	InChI=1S/C17H12N4O2S2/c22-14-12-8-4-5-9-13(12)15(23)21(14)10-24-17-20-19-16(25-17)18-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19)	TYSLCUFVJVGIDQ-UHFFFAOYSA-N	368.436	C1=CC=C(C=C1)NC2=NN=C(S2)SCN3C(=O)C4=CC=CC=C4C3=O		chebi:82851		lincs	LSM-26567;	;formula	C17H12N4O2S2
chebi:19579				2-fluoroethyl methanesulfonate		2-fluoroethyl methanesulfonate	CB1522		chebi:25223		formula	
chebi:89686				DG(20:4(5Z,8Z,11Z,14Z)/16:1(9Z)/0:0)		Diacylglycerol(20:4w6/16:1w7)	1-Arachidonoyl-2-palmitoleoyl-sn-glycerol	Diacylglycerol	Diglyceride	InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,25,27,37,40H,3-10,12,15,19,21,23-24,26,28-36H2,1-2H3/b13-11-,16-14-,18-17-,22-20-,27-25-/t37-/m0/s1	C39H66O5	Diacylglycerol(20:4/16:1)	DG(20:4/16:1)	DG(36:5)	DAG(20:4n6/16:1n7)	DAG(20:4w6/16:1w7)	(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	DAG(36:5)	DG(20:4w6/16:1w7)	Diacylglycerol(36:5)	Diacylglycerol(20:4n6/16:1n7)	IOKHFYXUAVQDTI-JUVVOIJLSA-N	614.940	DAG(20:4/16:1)	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])O	DG(20:4n6/16:1n7)		chebi:18035		hmdb	HMDB07505;	;pmid	20671299;	;formula	C39H66O5
chebi:110880				1-(4-fluorophenyl)-3-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C32H47FN4O5/c1-6-16-36(5)20-30-22(2)19-37(23(3)21-38)31(39)28-18-27(35-32(40)34-26-12-10-25(33)11-13-26)14-15-29(28)42-24(4)9-7-8-17-41-30/h10-15,18,22-24,30,38H,6-9,16-17,19-21H2,1-5H3,(H2,34,35,40)/t22-,23+,24-,30-/m1/s1	586.739	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	C32H47FN4O5	ZDZLFJDSEKLXNO-UTSVKBTJSA-N		chebi:24995		lincs	LSM-22324;	;formula	C32H47FN4O5
chebi:47866				dioxygen difluoride		dioxygen difluoride	REAOZOPEJGPVCB-UHFFFAOYSA-N	difluorodioxidane	F2O2	perfluoroperoxide	69.99561	bis(fluoridooxygen)(O--O)	fluorine dioxide	O2F2	FOOF	InChI=1S/F2O2/c1-3-4-2				cas	7783-44-0;	;gmelin	1570;	;formula	F2O2
chebi:126384				[(2S,3R)-6-[(3-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-(4-oxanyl)methanone		440.963	C25H29ClN2O3	HVJISOPRJIIBMM-DHIUTWEWSA-N	InChI=1S/C25H29ClN2O3/c26-21-8-4-5-18(13-21)14-27-16-25(17-27)23(19-6-2-1-3-7-19)22(15-29)28(25)24(30)20-9-11-31-12-10-20/h1-8,13,20,22-23,29H,9-12,14-17H2/t22-,23-/m1/s1	C1COCCC1C(=O)N2[C@@H]([C@H](C23CN(C3)CC4=CC(=CC=C4)Cl)C5=CC=CC=C5)CO				lincs	LSM-37949;	;formula	C25H29ClN2O3
chebi:20582				5-hydroxyferulic acid		210.18340	C10H10O5	YFXWTVLDSKSYLW-UHFFFAOYSA-N	InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)	3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid	COc1cc(C=CC(O)=O)cc(O)c1O	3,4-dihydroxy-5-methoxycinnamic acid	3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoic acid	3-(3,4-dihydroxy-5-methoxyphenyl)acrylic acid		chebi:24689	chebi:61407		beilstein	2697317;	;cas	1782-55-4;	;formula	C10H10O5
chebi:22990				camalexin		200.26070	3-thiazol-2'-yl-indole	InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H	C11H8N2S	3-(1,3-thiazol-2-yl)-1H-indole	IYODIJVWGPRBGQ-UHFFFAOYSA-N	[H]n1cc(-c2nccs2)c2ccccc12	camalexin				metacyc	THIAZOL-YL-INDOLE;	;beilstein	4310041;	;pmid	22342657	19567706	22209038	21239642	22624950	22522512	22392279	22295908	22350766	21985584	21910963	22783269;	;formula	C11H8N2S;	;reaxys	4310041
chebi:40646				autoinducer-2		InChI=1S/C5H10BO7/c1-4-5(8,3(7)2-11-4)13-6(9,10)12-4/h3,7-10H,2H2,1H3/q-1/t3-,4+,5+/m0/s1	Autoinducer 2	(3aS,6S,6aR)-2,2,6,6a-tetrahydroxy-3a-methyltetrahydrofuro[3,2-d][1,3,2]dioxaborolan-2-uide	C5H10BO7	AI-2	dihydroxy[(2S,3R,4S)-2-methyldihydrofuran-2,3,3,4(2H)-tetrolato(2-)-kappa(2)O(2),O(3)]borate(1-)	ACKRRKSNOOISSG-VPENINKCSA-N	C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2	192.94000				pdbechem	AI2;	;kegg	C16421;	;pmid	24370626	24491837	23078586	24324385	25081571	23649272	25101248	24871429	24026770	23305926;	;formula	C5H10BO7;	;reaxys	23834806
chebi:18030		chebi:26476	chebi:14994	chebi:8700		quercetin 3,4'-bissulfate		Oc1cc(O)c2c(c1)oc(-c1ccc(OS(O)(=O)=O)c(O)c1)c(OS(O)(=O)=O)c2=O	Quercetin 3,4'-bissulfate	MUUFJLJGMRBUTO-UHFFFAOYSA-N	462.36410	C15H10O13S2	InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)	5,7-dihydroxy-2-[3-hydroxy-4-(sulfooxy)phenyl]-4-oxo-4H-chromen-3-yl hydrogen sulfate	quercetin 3,4'-bis(hydrogen sulfate)		chebi:26481		kegg	C01156;	;knapsack	C00004961;	;metacyc	QUERCETIN-34-BISSULFATE;	;formula	C15H10O13S2;	;reaxys	6773573
chebi:83564				(R)-3-phosphomevalonic acid		C6H13O7P	228.13700	C[C@@](CCO)(CC(O)=O)OP(O)(O)=O	(3R)-5-hydroxy-3-methyl-3-(phosphonooxy)pentanoic acid	InChI=1S/C6H13O7P/c1-6(2-3-7,4-5(8)9)13-14(10,11)12/h7H,2-4H2,1H3,(H,8,9)(H2,10,11,12)/t6-/m1/s1	VWCNCYQNEAUWMQ-ZCFIWIBFSA-N		chebi:36952	chebi:15734		metacyc	CPD-16873;	;formula	C6H13O7P
chebi:129291				3-[(3aS,4S,9bS)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		InChI=1S/C26H22FN3O2/c27-22-7-2-1-6-19(22)26(32)30-11-10-20-24(15-31)29-23-9-8-18(13-21(23)25(20)30)17-5-3-4-16(12-17)14-28/h1-9,12-13,20,24-25,29,31H,10-11,15H2/t20-,24+,25-/m0/s1	C26H22FN3O2	C1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=CC(=C4)C#N)CO)C(=O)C5=CC=CC=C5F	427.471	GUNIHDHNDNIIMI-AMDXRBSFSA-N				lincs	LSM-40842;	;formula	C26H22FN3O2
chebi:123548				2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-(2-pyridinylmethyl)acetamide		GEVYJHFWGQLEQA-AQNXPRMDSA-N	InChI=1S/C22H28N4O5/c1-30-17-7-5-15(6-8-17)25-22(29)26-19-10-9-18(31-20(19)14-27)12-21(28)24-13-16-4-2-3-11-23-16/h2-8,11,18-20,27H,9-10,12-14H2,1H3,(H,24,28)(H2,25,26,29)/t18-,19-,20+/m1/s1	428.482	COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCC3=CC=CC=N3	C22H28N4O5				lincs	LSM-34990;	;formula	C22H28N4O5
chebi:51499				diphenylzinc		ZnPh2	C12H10Zn	MKRVHLWAVKJBFN-UHFFFAOYSA-N	diphenylzinc	Diphenylzink	[Zn](c1ccccc1)c1ccccc1	219.59780	InChI=1S/2C6H5.Zn/c2*1-2-4-6-5-3-1;/h2*1-5H;				cas	1078-58-6;	;beilstein	3603125;	;gmelin	28161;	;formula	C12H10Zn
chebi:102897				LSM-14243		InChI=1S/C21H21N3O5/c25-10-14-16-9-23-15(4-3-13(20(23)27)11-5-7-22-8-6-11)18(17(14)21(28)29)24(16)19(26)12-1-2-12/h3-8,12,14,16-18,25H,1-2,9-10H2,(H,28,29)/t14-,16-,17+,18+/m1/s1	C1CC1C(=O)N2[C@@H]3CN4C(=CC=C(C4=O)C5=CC=NC=C5)[C@H]2[C@H]([C@@H]3CO)C(=O)O	YHZGHLFVBXATHQ-BGTYHANMSA-N	395.409	C21H21N3O5				lincs	LSM-14243;	;formula	C21H21N3O5
chebi:100574				2-[(1S,3R,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		CCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4F	C24H28FN3O5	457.496	KFOACEMMMUKWEO-UNXOBOICSA-N	InChI=1S/C24H28FN3O5/c1-2-9-26-22(30)12-15-11-17-16-10-14(7-8-20(16)33-23(17)21(13-29)32-15)27-24(31)28-19-6-4-3-5-18(19)25/h3-8,10,15,17,21,23,29H,2,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t15-,17-,21+,23+/m1/s1				lincs	LSM-11948;	;formula	C24H28FN3O5
chebi:38933				3-aminopropane-1-thiol		3-amino-1-propanethiol	3-mercaptopropylamine	IYGAMTQMILRCCI-UHFFFAOYSA-N	C3H9NS	3-aminopropanethiol	NCCCS	InChI=1S/C3H9NS/c4-2-1-3-5/h5H,1-4H2	91.17630	3-aminopropane-1-thiol	homocysteamine		chebi:29256		cas	462-47-5;	;beilstein	1731100;	;gmelin	323420;	;formula	C3H9NS
chebi:33490				hydrogenselenate		143.96554	HO4Se	[H]O[Se]([O-])(=O)=O	InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-1	QYHFIVBSNOWOCQ-UHFFFAOYSA-M	[SeO3(OH)](-)	hydrogenselenate	HSeO4(-)	hydroxidotrioxidoselenate(1-)				formula	HO4Se
chebi:90454				lysophosphatidylglycerol		monoacylglycerophosphoglycerol	C6H13O8P	244.137	[C@](CO*)(O*)([H])COP(OCC(CO)O)(=O)O		chebi:24360		formula	C6H13O8P
chebi:83588				(S)-eberconazole		MPTJIDOGFUQSQH-SFHVURJKSA-N	1-[(5S)-2,4-dichloro-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl]-1H-imidazole	C18H14Cl2N2	Clc1cc(Cl)c2[C@H](c3ccccc3CCc2c1)n1ccnc1	InChI=1S/C18H14Cl2N2/c19-14-9-13-6-5-12-3-1-2-4-15(12)18(17(13)16(20)10-14)22-8-7-21-11-22/h1-4,7-11,18H,5-6H2/t18-/m0/s1	329.22300		chebi:83584		formula	C18H14Cl2N2
chebi:104075				6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(thiophen-2-ylthio)methyl]-3-indolecarboxylic acid ethyl ester		483.445	C20H23BrN2O3S2	InChI=1S/C20H23BrN2O3S2/c1-5-26-20(25)18-15(11-28-16-7-6-8-27-16)23(4)14-9-13(21)19(24)12(17(14)18)10-22(2)3/h6-9,24H,5,10-11H2,1-4H3	CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CSC3=CC=CS3	NZDNHRDPEYHJMS-UHFFFAOYSA-N		chebi:46867		lincs	LSM-15433;	;formula	C20H23BrN2O3S2
chebi:60095				S881		868.27700	(2E,6E,10E,14E,18E,22E,26E,30S,34E)-6,10,14,18,22,26,30,34-octamethyl-36-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexatriaconta-2,6,10,14,18,22,26,34-octaen-2-yl sulfate	InChI=1S/C55H80O6S/c1-41(23-14-24-43(3)27-16-28-45(5)31-18-32-47(7)35-20-36-49(9)61-62(58,59)60)21-13-22-42(2)25-15-26-44(4)29-17-30-46(6)33-19-34-48(8)39-40-51-50(10)54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,24-25,28-29,32,36-39,46H,13-20,22-23,26-27,30-31,33-35,40H2,1-10H3,(H,58,59,60)/p-1/b41-21+,42-25+,43-24+,44-29+,45-28+,47-32+,48-39+,49-36+/t46-/m1/s1	C55H79O6S	C[C@@H](CCC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=O)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)OS([O-])(=O)=O	XRERNRFGEDFLDC-ZPVGBEQKSA-M		chebi:58958		formula	C55H79O6S
chebi:103554				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		InChI=1S/C34H50N4O6/c1-23(2)35-34(42)37(6)21-31-24(3)20-38(25(4)22-39)33(41)29-19-28(36-32(40)18-27-13-8-7-9-14-27)15-16-30(29)44-26(5)12-10-11-17-43-31/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H,35,42)(H,36,40)/t24-,25-,26-,31+/m1/s1	610.785	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	C34H50N4O6	JEEWDARUSPNTGW-KUXNCQQFSA-N		chebi:24995		lincs	LSM-14898;	;formula	C34H50N4O6
chebi:126749				1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl	InChI=1S/C37H46Cl2N4O7/c1-23-18-43(24(2)21-44)36(45)29-16-27(40-37(46)41-28-10-13-33-34(17-28)49-22-48-33)9-12-32(29)50-25(3)7-5-6-14-47-35(23)20-42(4)19-26-8-11-30(38)31(39)15-26/h8-13,15-17,23-25,35,44H,5-7,14,18-22H2,1-4H3,(H2,40,41,46)/t23-,24-,25-,35+/m1/s1	729.691	C37H46Cl2N4O7	APSCYXRJDHETQP-HNTQHEOWSA-N		chebi:24995		lincs	LSM-38312;	;formula	C37H46Cl2N4O7
chebi:100122				LSM-11501		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)CC4=CN=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C32H38N4O3/c1-22-17-36(23(2)20-37)32(38)31-30(27-13-7-8-14-28(27)35(31)4)26-12-6-5-11-25(26)21-39-29(22)19-34(3)18-24-10-9-15-33-16-24/h5-16,22-23,29,37H,17-21H2,1-4H3/t22-,23+,29+/m1/s1	526.670	RPGWXCDGQSLPTH-AFKLWXAFSA-N	C32H38N4O3		chebi:46867		lincs	LSM-11501;	;formula	C32H38N4O3
chebi:26338				prostaglandins E		O[C@@H]1CC(=O)[C@H]([*])[C@H]1[*]	PGE	C5H6O2R2	98.09990		chebi:3992	chebi:26333		formula	C5H6O2R2
chebi:104905				acetic acid [2-(1-acetyl-6-indolyl)-2-oxoethyl] ester		PRLTXVOLFJIINC-UHFFFAOYSA-N	CC(=O)N1C=CC2=C1C=C(C=C2)C(=O)COC(=O)C	C14H13NO4	InChI=1S/C14H13NO4/c1-9(16)15-6-5-11-3-4-12(7-13(11)15)14(18)8-19-10(2)17/h3-7H,8H2,1-2H3	259.258				lincs	LSM-16268;	;formula	C14H13NO4
chebi:122468				N-[2-[(2S,5S,6R)-5-[[cyclohexyl(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-fluorobenzamide		UXWKWPDPCRHNPI-UFYCRDLUSA-N	406.492	InChI=1S/C22H31FN2O4/c23-17-8-6-16(7-9-17)21(27)24-13-12-18-10-11-19(20(14-26)29-18)25-22(28)15-4-2-1-3-5-15/h6-9,15,18-20,26H,1-5,10-14H2,(H,24,27)(H,25,28)/t18-,19-,20-/m0/s1	C22H31FN2O4	C1CCC(CC1)C(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCNC(=O)C3=CC=C(C=C3)F				lincs	LSM-33911;	;formula	C22H31FN2O4
chebi:48935		chebi:48846	chebi:45437		(E)-roxithromycin		roxithromycine	roxitromicina	RXZBMPWDPOLZGW-XMRMVWPWSA-N	C41H76N2O15	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)\\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O	ROXITHROMYCIN	roxithromycinum	837.04662	(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-10-{[(2-methoxyethoxy)methoxy]imino}-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one	InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1	roxithromycin	(9E)-erythromycin 9-(O-((2-methoxyethoxy)methyl)oxime)		chebi:48844		cas	80214-83-1;	;pdbechem	ROX;	;hmdb	HMDB14916;	;formula	C41H76N2O15	837.04662;	;beilstein	5900029;	;pmid	24462419	12575424;	;reaxys	5900029
chebi:87446				alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-\{alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)\}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		alpha-L-Fuc-(1->4)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-{alpha-L-Fuc-(1->4)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc	alpha-D-Gal-(1->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-{alpha-D-Gal-(1->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc	6-deoxy-alpha-L-galactopyanosyl-(1->4)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-{6-deoxy-alpha-L-galactopyanosyl-(1->4)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)}-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	QFJRRYMFRRXTNF-HNKANYOXSA-N	Gala1-3Galb1-3(Fuca1-4)GlcNAcb1-2Mana1-6(Gala1-3Galb1-3(Fuca1-4)GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAc	alpha-L-fucosyl-(1->4)-[alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-{alpha-L-fucosyl-(1->4)-[alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)}-beta-D-mannosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-D-glucose	C86H144N4O64	2258.05200	InChI=1S/C86H144N4O64/c1-18-39(105)50(116)56(122)78(131-18)146-65-32(15-99)141-76(37(89-22(5)103)67(65)148-82-60(126)69(45(111)28(11-95)136-82)150-80-58(124)52(118)41(107)24(7-91)134-80)153-72-54(120)43(109)26(9-93)138-85(72)130-17-34-47(113)71(62(128)84(143-34)145-64-31(14-98)140-75(36(49(64)115)88-21(4)102)144-63-30(13-97)133-74(129)35(48(63)114)87-20(3)101)152-86-73(55(121)44(110)27(10-94)139-86)154-77-38(90-23(6)104)68(66(33(16-100)142-77)147-79-57(123)51(117)40(106)19(2)132-79)149-83-61(127)70(46(112)29(12-96)137-83)151-81-59(125)53(119)42(108)25(8-92)135-81/h18-19,24-86,91-100,105-129H,7-17H2,1-6H3,(H,87,101)(H,88,102)(H,89,103)(H,90,104)/t18-,19-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,51+,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62-,63+,64+,65+,66+,67+,68+,69-,70-,71-,72-,73-,74?,75-,76-,77-,78-,79-,80+,81+,82-,83-,84-,85-,86+/m0/s1	alpha-L-fucopyranosyl-(1->4)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-{alpha-L-fucopyranosyl-(1->4)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)}-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-{alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)}-beta-D-mannosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-D-glucose				pmid	25568069;	;formula	C86H144N4O64
chebi:16732		chebi:20869	chebi:3270	chebi:13270	chebi:13257		CDP-ethanolamine		CDP ethanolamine	cytidine diphosphate ethanolamine	5'-O-[{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine	NCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O	InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1	cytidine 5'-[3-(2-aminoethyl) dihydrogen diphosphate]	WVIMUEUQJFPNDK-PEBGCTIMSA-N	C11H20N4O11P2	Cytidine diphosphate ethanolamine	446.24438	cytidine 5'-(trihydrogen diphosphate), P'-(2-aminoethyl) ester		chebi:25604		cas	3036-18-8;	;beilstein	67058;	;kegg	C00570;	;formula	446.24438	C11H20N4O11P2
chebi:106544				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		C24H33N3O5S	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C	475.603	InChI=1S/C24H33N3O5S/c1-16-6-9-20(10-7-16)33(29,30)26-19-8-11-21-22(12-19)32-15-18(3)25-13-17(2)23(31-5)14-27(4)24(21)28/h6-12,17-18,23,25-26H,13-15H2,1-5H3/t17-,18-,23+/m1/s1	CPSLRTTUHRJLDR-PNCHPQGNSA-N		chebi:24995		lincs	LSM-17902;	;formula	C24H33N3O5S
chebi:9416				(+)-taxifolin 3-O-acetate		3beta-acetoxyeriodictyol	InChI=1S/C17H14O8/c1-7(18)24-17-15(23)14-12(22)5-9(19)6-13(14)25-16(17)8-2-3-10(20)11(21)4-8/h2-6,16-17,19-22H,1H3/t16-,17+/m1/s1	3-O-acetyltaxifolin	C17H14O8	346.28826	(2R,3R)-dihydroquercetin 3-acetate	Taxifolin 3-O-acetate	CC(=O)O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1	(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl acetate	dihydroquercetin 3-acetate	NPWRSXJQDKRXOR-SJORKVTESA-N	(2R,3R)-taxifolin-3-acetate		chebi:47622	chebi:38742	chebi:48024		cas	78834-97-6;	;kegg	C09967;	;knapsack	C00008743;	;formula	C17H14O8;	;reaxys	4209835
chebi:85092				Lys-Thr-Trp-Gly-Lys-Asn-Leu-Val-Ala		KTWGKNLVA	C47H77N13O12	InChI=1S/C47H77N13O12/c1-24(2)19-33(44(68)59-38(25(3)4)45(69)54-26(5)47(71)72)56-43(67)35(21-36(51)62)57-42(66)32(16-10-12-18-49)55-37(63)23-53-41(65)34(20-28-22-52-31-15-8-7-13-29(28)31)58-46(70)39(27(6)61)60-40(64)30(50)14-9-11-17-48/h7-8,13,15,22,24-27,30,32-35,38-39,52,61H,9-12,14,16-21,23,48-50H2,1-6H3,(H2,51,62)(H,53,65)(H,54,69)(H,55,63)(H,56,67)(H,57,66)(H,58,70)(H,59,68)(H,60,64)(H,71,72)/t26-,27?,30-,32-,33-,34-,35-,38-,39-/m0/s1	L-lysyl-L-threonyl-L-tryptophylglycyl-L-lysyl-L-asparaginyl-L-leucyl-L-valyl-L-alanine	CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(O)=O	NMSQUFLLXVACSL-KKLOPKFRSA-N	K9A	1016.19420		chebi:25676		pmid	25674793;	;formula	C47H77N13O12
chebi:90138				phenylalanine betaine		XTFQIRIHLGODFV-UHFFFAOYSA-N	C(C(CC1=CC=CC=C1)[N+](C)(C)C)([O-])=O	C12H17NO2	phenyl(trimethylazaniumyl)acetate	N,N,N-trimethylphenylalanine	207.269	InChI=1S/C12H17NO2/c1-13(2,3)11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3				formula	C12H17NO2
chebi:28454		chebi:47676	chebi:9094	chebi:26631		3-selenino-L-alanine		InChI=1S/C3H7NO4Se/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1	3-Seleninoalanine	3-seleninoalanine	(2R)-2-amino-3-selenino-propanoic acid	C3H7NO4Se	N[C@@H](C[Se](O)=O)C(O)=O	3-selenino-L-alanine	CNQFMZMZJWKKEH-REOHCLBHSA-N	Selenocysteine seleninate	Selenocysteine seleninic acid	200.05000		chebi:83822		pdbechem	SE7;	;kegg	C05705;	;pmid	11305255;	;formula	C3H7NO4Se	200.05000;	;reaxys	8830892
chebi:113859				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		MIRHJXKFLNBQHA-OJLQRUNKSA-N	InChI=1S/C26H31Cl2N7O4/c1-16-10-35(17(2)14-36)26(38)20-9-19(30-25(37)13-34-15-29-31-32-34)5-7-23(20)39-24(16)12-33(3)11-18-4-6-21(27)22(28)8-18/h4-9,15-17,24,36H,10-14H2,1-3H3,(H,30,37)/t16-,17-,24+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	576.476	C26H31Cl2N7O4		chebi:23697		lincs	LSM-25291;	;formula	C26H31Cl2N7O4
chebi:85552				15-dehydroprostaglandin A1		(13E)-9,15-dioxoprosta-10,13-dien-1-oic acid	334.44980	C20H30O4	InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-16,18H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,18+/m0/s1	YKXHFAJZOFTAOC-DTXSUPOZSA-N	CCCCCC(=O)\\C=C\\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(O)=O		chebi:26334		pmid	8086429;	;formula	C20H30O4
chebi:76751				N-2-hydroxypalmitoylsphingosine		N-2-hydroxyhexadecanoyl ceramide	N-2-hydroxyhexadecanoylsphingosine	CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCCCCC	2-OH-C16 :0 Ceramide	N-(2-hydroxyhexadecanoyl)-4-sphingenine	YWZGQPJRQXHVQX-HOXYDHSRSA-N	N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxyhexadecanamide	InChI=1S/C34H67NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(37)31(30-36)35-34(39)33(38)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,31-33,36-38H,3-25,27,29-30H2,1-2H3,(H,35,39)/b28-26+/t31-,32+,33?/m0/s1	Cer(d18:1/16:0(2OH))	553.90010	C34H67NO4	C16 Cer		chebi:16456		reaxys	9890171;	;formula	C34H67NO4
chebi:34633				cholesta-5,7-dien-3beta-ol benzoate		3beta-benzoyloxycholesta-5,7-diene	IHOQNBAZWVTKFK-BVBBTSNESA-N	Delta(5,7)-cholesteryl benzoate	7-dehydrocholesteryl benzoate	7-Dehydrocholesterol benzoate	C34H48O2	488.74372	cholesta-5,7-dien-3beta-yl benzoate	InChI=1S/C34H48O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-15,23-24,27,29-31H,9-11,16-22H2,1-5H3/t24-,27+,29-,30+,31+,33+,34-/m1/s1	Cholesta-5,7-dien-3beta-ol benzoate	[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)c1ccccc1)[C@H](C)CCCC(C)C		chebi:36054		cas	1182-06-5;	;beilstein	3227137;	;kegg	C14673;	;formula	C34H48O2
chebi:69201				3'-deoxysappanone B		286.27940	C16H14O5	Oc1ccc(C[C@@]2(O)COc3cc(O)ccc3C2=O)cc1	PLLFWTNDXCAINR-MRXNPFEDSA-N	InChI=1S/C16H14O5/c17-11-3-1-10(2-4-11)8-16(20)9-21-14-7-12(18)5-6-13(14)15(16)19/h1-7,17-18,20H,8-9H2/t16-/m1/s1	(3R)-3,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-2,3-dihydro-4H-1-benzopyran-4-one				pmid	21800859;	;formula	C16H14O5;	;reaxys	5969920
chebi:100370				LSM-11745		531.644	InChI=1S/C31H37N3O5/c1-21-17-34(22(2)19-35)30(36)26-14-8-7-13-25(26)24-12-6-5-11-23(24)20-39-29(21)18-33(3)31(37)32-27-15-9-10-16-28(27)38-4/h5-16,21-22,29,35H,17-20H2,1-4H3,(H,32,37)/t21-,22+,29-/m1/s1	ONXKQUJAHGZTDG-UETOGOEVSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=CC=C4OC)[C@@H](C)CO	C31H37N3O5				lincs	LSM-11745;	;formula	C31H37N3O5
chebi:3931				Cryptophorine		CC\\C=C\\C=C\\C=C\\C=C\\[C@@H]1CC[C@H](O)[C@H](C)N1C	InChI=1S/C17H27NO/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15(2)18(16)3/h5-12,15-17,19H,4,13-14H2,1-3H3/b6-5+,8-7+,10-9+,12-11+/t15-,16+,17-/m0/s1	261.403	C17H27NO	Cryptophorine	UIYRNLNPZZABGX-JSWQWYJJSA-N				cas	56022-14-1;	;kegg	C10139;	;knapsack	C00002032;	;formula	C17H27NO
chebi:110340				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]methanesulfonamide		InChI=1S/C19H26N2O7S/c1-29(24,25)20-12-2-3-16-14(8-12)15-9-13(27-17(11-22)19(15)28-16)10-18(23)21-4-6-26-7-5-21/h2-3,8,13,15,17,19-20,22H,4-7,9-11H2,1H3/t13-,15+,17-,19-/m0/s1	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)N4CCOCC4	C19H26N2O7S	DXACVWBRXAONJE-PZFZOXMESA-N	426.486		chebi:35358		lincs	LSM-21789;	;formula	C19H26N2O7S
chebi:114158				LSM-25589		InChI=1S/C24H30FN3O5S/c1-5-8-18-11-19-23(26-12-18)33-21(16(2)13-28(24(19)30)17(3)15-29)14-27(4)34(31,32)22-10-7-6-9-20(22)25/h5-12,16-17,21,29H,13-15H2,1-4H3/t16-,17+,21-/m1/s1	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)S(=O)(=O)C3=CC=CC=C3F)C)[C@@H](C)CO	HDXAYIIPFHKWCX-LLGFUMIMSA-N	C24H30FN3O5S	491.578		chebi:35358		lincs	LSM-25589;	;formula	C24H30FN3O5S
chebi:93389				(3S,3aR,4S,9aR,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione		262.302	YMUOZXZDDBRJEP-HBYJKHNMSA-N	C[C@H]1[C@@H]2[C@H](CC(=C3[C@H]([C@H]2OC1=O)C(=CC3=O)C)C)O	C15H18O4	InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12+,13+,14+/m0/s1		chebi:37581		lincs	LSM-3773;	;formula	C15H18O4
chebi:78471				nonacos-1-ene		406.77080	C29H58	UBMJSQAFNUWJEG-UHFFFAOYSA-N	InChI=1S/C29H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-29H2,2H3	CCCCCCCCCCCCCCCCCCCCCCCCCCCC=C	nonacos-1-ene	1-nonacosene		chebi:32878		cas	18835-35-3;	;reaxys	6506937;	;formula	C29H58;	;lipid_maps_instance	LMFA11000321
chebi:5801				hydroxychloroquine		CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12	7-chloro-4-[4-(N-ethyl-N-beta-hydroxyethylamino)-1-methylbutylamino]quinoline	335.87200	2-[{4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino]ethanol	oxichlorochine	NSC4375	2-((4-((7-chloro-4-quinolyl)amino)pentyl)ethylamino)ethanol	oxichloroquine	hydroxychloroquinum	7-chloro-4-[5-(N-ethyl-N-2-hydroxyethylamino)-2-pentyl]aminoquinoline	Polirreumin	XXSMGPRMXLTPCZ-UHFFFAOYSA-N	InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)	hidroxicloroquina	(+-)-hydroxychloroquine	7-chloro-4-(4-(N-ethyl-N-beta-hydroxyethylamino)-1-methylbutylamino)quinoline	hydroxychloroquine	C18H26ClN3O	7-chloro-4-(4-(ethyl(2-hydroxyethyl)amino)-1-methylbutylamino)quinoline	2-(N-(4-(7-chlor-4-chinolylamino)-4-methylbutyl)ethylamino)ethanol		chebi:15734		wikipedia	Hydroxychloroquine;	;lincs	LSM-5193;	;kegg	C07043	D08050;	;hmdb	HMDB15549;	;formula	C18H26ClN3O;	;drugbank	DB01611;	;cas	118-42-3;	;patent	US2546658;	;pmid	23481418	23581274	23902281	23216212	23218706	23778483	23887202	23485647;	;reaxys	253894
chebi:31191				alprenolol hydrochloride		285.80930	Alprenolol HCl	InChI=1S/C15H23NO2.ClH/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3;/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3;1H	1-[2-(prop-2-en-1-ylphenoxy)]-3-(isopropylamino)propan-2-ol hydrochloride	1-(o-Allylphenoxy)-3-(isopropylamino)-2-propanol hydrochloride	[H+].[Cl-].CC(C)NCC(O)COc1ccccc1CC=C	C15H23NO2.HCl	RRCPAXJDDNWJBI-UHFFFAOYSA-N	1-Isopropylamino-3-(o-allylphenoxy)-2-propanol hydrochloride	1-(2-Allylphenoxy)-3-isopropylamino-2-propanol hydrochloride				cas	13707-88-5;	;beilstein	4029431;	;kegg	D01182;	;formula	C15H23NO2.HCl;	;drugbank	DB00866
chebi:5141				fomepizole		RIKMMFOAQPJVMX-UHFFFAOYSA-N	fomepizol	Antizol	fomepizole	InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)	Cc1cn[nH]c1	C4H6N2	fomepizolum	82.10380	4-methyl-1H-pyrazole	4-Methylpyrazol	4-Methylpyrazole				wikipedia	Fomepizole;	;beilstein	105204;	;pdbechem	4PZ;	;kegg	C07837	D00707;	;hmdb	HMDB15344;	;formula	C4H6N2;	;cas	7554-65-6;	;drugbank	DB01213;	;reaxys	105204;	;lincs	LSM-5671;	;pmid	16035197	11172179	22554311	11899949
chebi:74521				AcNADH		InChI=1S/C22H30N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2,4-5,8-9,12-13,15-18,21-22,30-33H,3,6-7H2,1H3,(H,34,35)(H,36,37)(H2,23,24,25)/t12-,13?,15-,16-,17-,18-,21-,22?/m1/s1	CIWXCGUGRDQCHH-CXMVDIQUSA-N	reduced 3-acetylpyridine adenine dinucleotide	C22H30N6O14P2	664.45290	CC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCC2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O		chebi:47885		formula	C22H30N6O14P2
chebi:126329				N-[(3S,9R,10S)-9-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		AKXNFALRDHHLHC-NWWIOOOSSA-N	InChI=1S/C37H54N4O6/c1-26-23-41(27(2)25-42)36(44)32-22-31(38-35(43)21-29-14-7-5-8-15-29)18-19-33(32)47-28(3)13-11-12-20-46-34(26)24-40(4)37(45)39-30-16-9-6-10-17-30/h5,7-8,14-15,18-19,22,26-28,30,34,42H,6,9-13,16-17,20-21,23-25H2,1-4H3,(H,38,43)(H,39,45)/t26-,27-,28-,34-/m0/s1	650.849	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4CCCCC4	C37H54N4O6		chebi:24995		lincs	LSM-37895;	;formula	C37H54N4O6
chebi:128593				N-[[(3S,9S,10S)-16-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C35H53N5O7/c1-22-19-40(23(2)21-41)34(43)29-18-28(36-35(44)37-32-25(4)38-47-26(32)5)15-16-30(29)46-24(3)12-10-11-17-45-31(22)20-39(6)33(42)27-13-8-7-9-14-27/h15-16,18,22-24,27,31,41H,7-14,17,19-21H2,1-6H3,(H2,36,37,44)/t22-,23+,24-,31+/m0/s1	FHADXZSABCGRQM-PHSVBEEISA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4	C35H53N5O7	655.826		chebi:24995		lincs	LSM-40147;	;formula	C35H53N5O7
chebi:89616				PC(18:1(9Z)/22:2(13Z,16Z))		Phosphatidylcholine(40:3)	C48H90NO8P	GPCho(18:1w9/22:2w6)	Phosphatidylcholine(18:1w9/22:2w6)	(2-{[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	1-Oleoyl-2-docosadienoyl-sn-glycero-3-phosphocholine	PC aa C40:3	GPCho(18:1n9/22:2n6)	PC(18:1w9/22:2w6)	DUAKPLFDAPDPHQ-LJUWQHBFSA-N	Lecithin	PC(18:1/22:2)	GPCho(18:1/22:2)	GPCho(40:3)	Phosphatidylcholine(18:1n9/22:2n6)	840.206	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20-22,26,46H,6-13,15,17-19,23-25,27-45H2,1-5H3/b16-14-,22-20-,26-21-/t46-/m1/s1	PC(18:1n9/22:2n6)	PC(40:3)	Phosphatidylcholine(18:1/22:2)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08119;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C48H90NO8P;	;pmid	24023812
chebi:129739				N-(2-aminophenyl)-N'-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO	714.274	FLULYEBPWOEKQH-OVMXQCPESA-N	C35H44ClN5O7S	InChI=1S/C35H44ClN5O7S/c1-23-20-41(24(2)22-42)35(45)27-10-9-13-30(34(27)48-31(23)21-40(3)49(46,47)26-18-16-25(36)17-19-26)39-33(44)15-6-4-5-14-32(43)38-29-12-8-7-11-28(29)37/h7-13,16-19,23-24,31,42H,4-6,14-15,20-22,37H2,1-3H3,(H,38,43)(H,39,44)/t23-,24-,31-/m1/s1		chebi:35358		lincs	LSM-41290;	;formula	C35H44ClN5O7S
chebi:80107				CE-108		CC[C@H]1[C@H](O)CC(=O)CCC[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\C[C@@H](C)OC1=O)O2)C(O)=O	WENZSKRHIWIHNO-GWEXXVLASA-N	739.84680	C37H57NO14	InChI=1S/C37H57NO14/c1-4-26-27(41)17-23(39)14-12-15-24(40)19-37(48)20-28(42)30(34(45)46)29(52-37)18-25(51-36-33(44)31(38)32(43)22(3)50-36)16-11-9-7-5-6-8-10-13-21(2)49-35(26)47/h5-11,16,21-22,24-33,36,40-44,48H,4,12-15,17-20,38H2,1-3H3,(H,45,46)/b6-5+,9-7+,10-8+,16-11+/t21-,22-,24+,25+,26+,27-,28+,29+,30-,31+,32-,33+,36+,37-/m1/s1		chebi:25106		kegg	C15822;	;formula	C37H57NO14
chebi:92019				N-[4-(4-morpholinyl)butyl]-2-benzofurancarboxamide		InChI=1S/C17H22N2O3/c20-17(16-13-14-5-1-2-6-15(14)22-16)18-7-3-4-8-19-9-11-21-12-10-19/h1-2,5-6,13H,3-4,7-12H2,(H,18,20)	302.369	KUJQEQAVMNFFAO-UHFFFAOYSA-N	C1COCCN1CCCCNC(=O)C2=CC3=CC=CC=C3O2	C17H22N2O3				lincs	LSM-1992;	;formula	C17H22N2O3
chebi:62980				homoserinate		InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/p-1	homoserine(1-)	homoserine anion	C4H8NO3	NC(CCO)C([O-])=O	2-amino-4-hydroxybutyrate	2-amino-4-hydroxybutanoate	UKAUYVFTDYCKQA-UHFFFAOYSA-M	118.11120		chebi:33558		formula	C4H8NO3
chebi:15742		chebi:26363	chebi:14963	chebi:45199	chebi:8609		pseudotropine		C8H15NO	psi-tropine	exo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol	Pseudotropine	3beta-tropanol	1alphaH,5alphaH-tropan-3beta-ol	pseudotropanol	141.21084	CYHOMWAPJJPNMW-RNLVFQAGSA-N	3-pseudotropanol	PSEUDOTROPINE	InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-	tropan-3beta-ol	(3-exo)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol	CN1[C@H]2CC[C@@H]1C[C@@H](O)C2				beilstein	80189;	;pdbechem	PTO;	;kegg	C02066;	;formula	C8H15NO;	;cas	135-97-7;	;drugbank	DB04026;	;knapsack	C00002301
chebi:79684				5alpha-Androstane-2alpha-fluoro-17beta-ol-3-one acetate		C21H31FO3	350.46740	InChI=1S/C21H31FO3/c1-12(23)25-19-7-6-15-14-5-4-13-10-18(24)17(22)11-21(13,3)16(14)8-9-20(15,19)2/h13-17,19H,4-11H2,1-3H3/t13-,14-,15-,16-,17+,19-,20-,21-/m0/s1	(2alpha,5alpha,17beta)-17-(Acetyloxy)-2-fluoro-androstan-3-one	WACIVNIHJKQSFP-LKIOEXHTSA-N	CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](F)C[C@]4(C)[C@H]3CC[C@]12C				kegg	C15166;	;formula	C21H31FO3
chebi:28121		chebi:24477	chebi:5624		harmine		Leucoharmine	BXNJHAXVSOCGBA-UHFFFAOYSA-N	COc1ccc2c(c1)[nH]c1c(C)nccc21	Telepathine	212.24720	7-methoxy-1-methyl-9H-pyrido[3,4-b]indole	7-methoxy-1-methyl-9H-beta-carboline	Harmine	InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3	6-Methoxyharman	C13H12N2O	Banisterine	Yajeine	Yageine				wikipedia	Harmine;	;beilstein	178813;	;pdbechem	HRM;	;kegg	C06538;	;knapsack	C00001737;	;formula	C13H12N2O;	;cas	442-51-3;	;drugbank	DB07919;	;pmid	22877698	11473435;	;lincs	LSM-5451;	;reaxys	178813
chebi:70669				(-)-(7'R,8'S)-erythro-carolignan Y		(-)-[(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl]-2-methoxyphenoxy]-3-methoxypropyl](E)-3-(4-hydroxyphenyl)prop-2-enoate	InChI=1S/C40H42O12/c1-46-34-22-28(9-16-31(34)42)12-20-38(44)50-21-5-6-27-10-18-33(36(23-27)48-3)52-37(40(49-4)29-13-17-32(43)35(24-29)47-2)25-51-39(45)19-11-26-7-14-30(41)15-8-26/h7-20,22-24,37,40-43H,5-6,21,25H2,1-4H3/b19-11+,20-12+/t37-,40+/m0/s1	C40H42O12	714.75430	CO[C@@H]([C@H](COC(=O)\\C=C\\c1ccc(O)cc1)Oc1ccc(CCCOC(=O)\\C=C\\c2ccc(O)c(OC)c2)cc1OC)c1ccc(O)c(OC)c1	XJRGSDSGSICBNP-HMCDAIPASA-N				formula	C40H42O12
chebi:128148				LSM-39703		InChI=1S/C24H32N2O6S2/c1-5-9-20-12-13-24-22(14-20)32-23(18(2)15-26(19(3)17-27)34(24,30)31)16-25(4)33(28,29)21-10-7-6-8-11-21/h5-14,18-19,23,27H,15-17H2,1-4H3/t18-,19-,23-/m0/s1	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)S(=O)(=O)C3=CC=CC=C3)C)[C@@H](C)CO	508.654	NAGPJJKSGURZNT-YDHSSHFGSA-N	C24H32N2O6S2		chebi:35358		lincs	LSM-39703;	;formula	C24H32N2O6S2
chebi:47946				alpha-D-tagatofuranose 6-phosphate		OC[C@]1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O	alpha-D-tagatofuranose 6-(dihydrogen phosphate)	InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6+/m1/s1	BGWGXPAPYGQALX-VANKVMQKSA-N	260.13578	6-O-phosphono-alpha-D-tagatofuranose	C6H13O9P		chebi:4251		cas	53798-20-2;	;formula	C6H13O9P
chebi:29924				hydrogenselenite		InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-1	O[Se]([O-])=O	MCAHWIHFGHIESP-UHFFFAOYSA-M	[SeO2(OH)](-)	hydrogenselenite(1-)	HO3Se	hydroxidodioxidoselenate(1-)	hydrogen selenite	HSeO3(-)	127.96614				cas	20638-10-2;	;gmelin	164165;	;formula	HO3Se
chebi:4429				deoxypodophyllotoxin		InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1	(-)-Anthricin	Silicicolin	ZGLXUQQMLLIKAN-SVIJTADQSA-N	[C@H]1(C2=C(C[C@@]3([C@@]1(C(OC3)=O)[H])[H])C=C4OCOC4=C2)C5=CC(=C(OC)C(=C5)OC)OC	(-)-deoxypodophyllotoxin	C22H22O7	(-)-Desoxypodophyllotoxin	4-Deoxypodophyllotoxin	Hernandin	(5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one	Desoxypodophyllotoxin	398.407	Anthricin	Hernandion		chebi:37581	chebi:51683		kegg	C10556;	;formula	C22H22O7;	;cas	19186-35-7;	;metacyc	CPD-8958;	;reaxys	98060;	;knapsack	C00002597;	;pmid	25712646	24176745	26470595	24913660	26573436	25720974	26683770	25608854
chebi:86806				lignin cw compound-284		CCC(C1=CC(C=2C=C(C=C(C2OC3=CC(=CC(=C3O)OC)C(CC)O)OC)C(CC)O)=C(C(=C1)OC)O)O	OOUMKSIBCLQBBF-UHFFFAOYSA-N	InChI=1S/C30H38O9/c1-7-21(31)16-10-19(28(34)24(12-16)36-4)20-11-17(22(32)8-2)15-27(38-6)30(20)39-26-14-18(23(33)9-3)13-25(37-5)29(26)35/h10-15,21-23,31-35H,7-9H2,1-6H3	542.251582796	C30H38O9				formula	C30H38O9
chebi:70196				tanegool		376.40040	C20H24O7	MWQRAOGWLXTMIC-TUGJPZLJSA-N	4-{(S)-hydroxy[(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)tetrahydrofuran-3-yl]methyl}-2-methoxyphenol	COc1cc(ccc1O)[C@@H](O)[C@@H]1CO[C@@H]([C@H]1CO)c1ccc(O)c(OC)c1	InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)22)19(24)14-10-27-20(13(14)9-21)12-4-6-16(23)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14+,19+,20+/m0/s1	(7S,8R,7'S,8'S)-4,4',9,7'-tetrahydroxy-3,3'-dimethoxy-7,9'-epoxylignan		chebi:25235	chebi:26911		pmid	21138310;	;formula	C20H24O7;	;reaxys	4300905
chebi:74107				decanoylcholine		2-(decanoyloxy)-N,N,N-trimethylethanaminium	VZSPWUMYXMBAJB-UHFFFAOYSA-N	[N+](CCOC(CCCCCCCCC)=O)(C)(C)C	C15H32NO2	258.421	O-decanoylcholine	InChI=1S/C15H32NO2/c1-5-6-7-8-9-10-11-12-15(17)18-14-13-16(2,3)4/h5-14H2,1-4H3/q+1		chebi:35287		hmdb	HMDB13228;	;formula	C15H32NO2
chebi:110634				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C	InChI=1S/C26H35N5O5/c1-6-7-24(32)29-19-8-9-22-20(12-19)25(33)30(4)15-23(35-5)17(2)14-31(18(3)16-36-22)26(34)21-13-27-10-11-28-21/h8-13,17-18,23H,6-7,14-16H2,1-5H3,(H,29,32)/t17-,18-,23-/m1/s1	BHMAENWMFITTIK-PMAPCBKXSA-N	497.588	C26H35N5O5		chebi:24995		lincs	LSM-22079;	;formula	C26H35N5O5
chebi:34285				2-Hydroxy-8-methylchromene-2-carboxylate		Cc1cccc2C=CC(O)(Oc12)C(O)=O	206.195	C11H10O4	2-Hydroxy-8-methylchromene-2-carboxylate	NDNLINRFIZVPBU-UHFFFAOYSA-N	InChI=1S/C11H10O4/c1-7-3-2-4-8-5-6-11(14,10(12)13)15-9(7)8/h2-6,14H,1H3,(H,12,13)				cas	156605-21-9;	;kegg	C14085;	;formula	C11H10O4
chebi:32400				9-crown-3		C1COCCOCCO1	132.15768	RCIDBLLMZGGECJ-UHFFFAOYSA-N	InChI=1S/C6H12O3/c1-2-8-5-6-9-4-3-7-1/h1-6H2	C6H12O3	1,4,7-trioxonane		chebi:37408		beilstein	1421638;	;formula	C6H12O3
chebi:113092				3-[(1-tert-butyl-5-tetrazolyl)-[2-furanylmethyl(2-oxolanylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one		CC(C)(C)N1C(=NN=N1)C(C2=CC3=C(C=CC(=C3)OC)NC2=O)N(CC4CCCO4)CC5=CC=CO5	VWLAIDWVJVSANK-UHFFFAOYSA-N	492.571	InChI=1S/C26H32N6O4/c1-26(2,3)32-24(28-29-30-32)23(21-14-17-13-18(34-4)9-10-22(17)27-25(21)33)31(15-19-7-5-11-35-19)16-20-8-6-12-36-20/h5,7,9-11,13-14,20,23H,6,8,12,15-16H2,1-4H3,(H,27,33)	C26H32N6O4				lincs	LSM-24502;	;formula	C26H32N6O4
chebi:35973				3-oxo monocarboxylic acid anion		a 3-oxo acid	C3O3R3	3-oxo monocarboxylic acid anions	[O-]C(=O)C([*])([*])C([*])=O	84.03030		chebi:35902		formula	C3O3R3
chebi:7715				Oblongolide		C14H20O2	C[C@H]1CC[C@H]2[C@H](C1)C=C[C@@H]1COC(=O)[C@]21C	ZSRQNNNSHRCNQE-HNRZYHPDSA-N	220.308	InChI=1S/C14H20O2/c1-9-3-6-12-10(7-9)4-5-11-8-16-13(15)14(11,12)2/h4-5,9-12H,3,6-8H2,1-2H3/t9-,10-,11+,12-,14-/m0/s1	Oblongolide				cas	97344-05-3;	;kegg	C09519;	;knapsack	C00003340;	;formula	C14H20O2
chebi:75915				amfenac		255.26860	C15H13NO3	(2-Amino-3-benzoylphenyl)essigsaeure	2-amino-3-benzoylbenzeneacetic acid	amfenac	Nc1c(CC(O)=O)cccc1C(=O)c1ccccc1	(2-amino-3-benzoylphenyl)acetic acid	InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)	amfenacum	SOYCMDCMZDHQFP-UHFFFAOYSA-N	amfenaco		chebi:33709	chebi:22726	chebi:35871		wikipedia	Amfenac;	;kegg	D07443;	;formula	C15H13NO3;	;cas	51579-82-9;	;patent	DE2324768	US4045576;	;pmid	19897019	8320556	3540874	10850857;	;reaxys	2381781
chebi:17151		chebi:46522	chebi:253147	chebi:27339	chebi:15328	chebi:60939	chebi:10078		xylitol		OC[C@H](O)[C@@H](O)[C@H](O)CO	xylite	Xylitol	152.14580	(2R,3r,4S)-pentane-1,2,3,4,5-pentol	HEBKCHPVOIAQTA-SCDXWVJYSA-N	D-XYLITOL	meso-xylitol	xylitol	Xylit	L-xylitol	C5H12O5	InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+	(2R,3R,4S)-Pentane-1,2,3,4,5-pentaol		chebi:25899		wikipedia	Xylitol;	;pdbechem	XYL;	;kegg	D00061	C00379;	;formula	C5H12O5;	;cas	87-99-0;	;metacyc	XYLITOL;	;pmid	12061879	23957303	11163479	24012734	17336832	23916161	11154411	16708791	23287496	23589387	23338824	18316079	20030329	23597921	17216457	22791282	15377394	17216458	17979222	16901854	23615861	23247825	22735334	23796483;	;beilstein	1720523;	;hmdb	HMDB02917;	;gmelin	82893;	;drugbank	DB01904;	;reaxys	1720523
chebi:123433				1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-N-(thiophen-2-ylmethyl)-4-piperidinecarboxamide		HOUIYLFONKQQNB-UHFFFAOYSA-N	C16H21N5O3S	363.436	COC1=NC(=NC(=N1)N2CCC(CC2)C(=O)NCC3=CC=CS3)OC	InChI=1S/C16H21N5O3S/c1-23-15-18-14(19-16(20-15)24-2)21-7-5-11(6-8-21)13(22)17-10-12-4-3-9-25-12/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,22)		chebi:48592		lincs	LSM-34875;	;formula	C16H21N5O3S
chebi:37120				guanosine 3'-phosphate		guanosine 3'-phosphates		chebi:24455		formula	
chebi:115475				N-cyclopentyl-2-[[4-methyl-5-[4-(4-morpholinylsulfonyl)phenyl]-1,2,4-triazol-3-yl]thio]acetamide		C20H27N5O4S2	465.592	InChI=1S/C20H27N5O4S2/c1-24-19(22-23-20(24)30-14-18(26)21-16-4-2-3-5-16)15-6-8-17(9-7-15)31(27,28)25-10-12-29-13-11-25/h6-9,16H,2-5,10-14H2,1H3,(H,21,26)	DKPHXMYJBPCQRE-UHFFFAOYSA-N	CN1C(=NN=C1SCC(=O)NC2CCCC2)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4				lincs	LSM-26932;	;formula	C20H27N5O4S2
chebi:109945				3-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide		580.697	GYMQUQFWPBAZQS-FYQCMVGJSA-N	C30H36N4O6S	InChI=1S/C30H36N4O6S/c1-20-17-34(21(2)19-35)30(37)26-15-24(22-10-9-11-23(14-22)29(36)32(3)4)16-31-28(26)40-27(20)18-33(5)41(38,39)25-12-7-6-8-13-25/h6-16,20-21,27,35H,17-19H2,1-5H3/t20-,21+,27+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO				lincs	LSM-21372;	;formula	C30H36N4O6S
chebi:123337				1-[3-(dimethylsulfamoyl)phenyl]-3-(2-furanylmethyl)thiourea		InChI=1S/C14H17N3O3S2/c1-17(2)22(18,19)13-7-3-5-11(9-13)16-14(21)15-10-12-6-4-8-20-12/h3-9H,10H2,1-2H3,(H2,15,16,21)	CN(C)S(=O)(=O)C1=CC=CC(=C1)NC(=S)NCC2=CC=CO2	339.436	HREGNJSBSZZDHT-UHFFFAOYSA-N	C14H17N3O3S2		chebi:35358		lincs	LSM-34780;	;formula	C14H17N3O3S2
chebi:121874				(2R)-3-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]amino]-2-[(1-phenylcyclopropyl)methylamino]-1-propanol		JWUMTZQBXUPHNJ-FCHUYYIVSA-N	373.576	C23H39N3O	InChI=1S/C23H39N3O/c1-24-15-21(14-19-8-4-2-5-9-19)25-16-22(17-27)26-18-23(12-13-23)20-10-6-3-7-11-20/h3,6-7,10-11,19,21-22,24-27H,2,4-5,8-9,12-18H2,1H3/t21-,22+/m0/s1	CNC[C@H](CC1CCCCC1)NC[C@H](CO)NCC2(CC2)C3=CC=CC=C3		chebi:18000		lincs	LSM-33317;	;formula	C23H39N3O
chebi:5644				Hellebrigenin 3-acetate		CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]2(O)C1)c1ccc(=O)oc1	C26H34O7	VIOBLZMEZRNYRR-XDFZRXKSSA-N	458.545	InChI=1S/C26H34O7/c1-16(28)33-18-5-10-24(15-27)20-6-9-23(2)19(17-3-4-22(29)32-14-17)8-12-26(23,31)21(20)7-11-25(24,30)13-18/h3-4,14-15,18-21,30-31H,5-13H2,1-2H3/t18-,19+,20-,21+,23+,24-,25-,26-/m0/s1	Hellebrigenin 3-acetate		chebi:26766		cas	4064-09-9;	;kegg	C08867;	;knapsack	C00003623;	;formula	C26H34O7
chebi:69762				7-epi-mayteine		(1S,3R,13S,14S,17S,18R,19R,20S,21S,22S,23R,24R,25S)-18,21,22,24-Tetraacetoxy-20-(acetoxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0[1,20].0[3,23].0[7,1 2]]pentacosa-7,9,11-trien-19-yl benzoate	C43H49NO18	PPRQMPUDIUVHQX-MTYDRNGTSA-N	InChI=1S/C43H49NO18/c1-20-21(2)37(50)60-34-32(57-24(5)47)36(61-38(51)27-14-11-10-12-15-27)42(19-54-22(3)45)35(59-26(7)49)31(56-23(4)46)29-33(58-25(6)48)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3/t20-,21-,29+,31-,32-,33+,34-,35+,36-,40-,41-,42-,43-/m0/s1	[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@@]3([H])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]1OC(C)=O)[C@@]2(C)O	867.84510		chebi:37668		pmid	21634414;	;formula	C43H49NO18
chebi:128390				1-[(3aR,4R,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-4-ylethanone		C25H24FN3O2	417.476	InChI=1S/C25H24FN3O2/c26-21-4-2-1-3-18(21)17-5-6-22-20(14-17)25-19(23(15-30)28-22)9-12-29(25)24(31)13-16-7-10-27-11-8-16/h1-8,10-11,14,19,23,25,28,30H,9,12-13,15H2/t19-,23+,25-/m1/s1	FYKRKSAHPADLCF-HFRGRHLUSA-N	C1CN([C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC=CC=C4F)CO)C(=O)CC5=CC=NC=C5				lincs	LSM-39945;	;formula	C25H24FN3O2
chebi:129558				2-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-methylbenzamide		InChI=1S/C22H25FN2O3/c1-3-20(27)25-18(21(19(25)14-26)15-9-5-4-6-10-15)13-24(2)22(28)16-11-7-8-12-17(16)23/h4-12,18-19,21,26H,3,13-14H2,1-2H3/t18-,19-,21-/m1/s1	384.445	CCC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(C)C(=O)C3=CC=CC=C3F	JELGKZCIOQUBDC-SFHLNBCPSA-N	C22H25FN2O3				lincs	LSM-41109;	;formula	C22H25FN2O3
chebi:71380				N-(2-hydroxydocosanoyl)-15-methylhexadecasphing-4-enine		HAYSYAZWAREGTL-RUOQPURXSA-N	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	C39H77NO4	N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]-2-hydroxydocosanamide	InChI=1S/C39H77NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-30-33-38(43)39(44)40-36(34-41)37(42)32-29-26-23-21-18-19-22-25-28-31-35(2)3/h29,32,35-38,41-43H,4-28,30-31,33-34H2,1-3H3,(H,40,44)/b32-29+/t36-,37+,38?/m0/s1	624.03300		chebi:70846		formula	C39H77NO4
chebi:122835				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		C28H30N2O7S	538.614	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC5=CC=CC=C5	DXWDIHWCVARGHC-AJWNWGNMSA-N	InChI=1S/C28H30N2O7S/c1-38(33,34)30-19-9-12-25-23(13-19)24-14-22(36-26(17-31)28(24)37-25)15-27(32)29-16-18-7-10-21(11-8-18)35-20-5-3-2-4-6-20/h2-13,22,24,26,28,30-31H,14-17H2,1H3,(H,29,32)/t22-,24-,26-,28+/m0/s1		chebi:35618		lincs	LSM-34278;	;formula	C28H30N2O7S
chebi:104724				4,4,4-trifluoro-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		622.720	InChI=1S/C32H45F3N4O5/c1-22-18-39(23(2)21-40)31(42)27-17-26(37-30(41)10-13-32(33,34)35)8-9-28(27)44-24(3)7-5-6-16-43-29(22)20-38(4)19-25-11-14-36-15-12-25/h8-9,11-12,14-15,17,22-24,29,40H,5-7,10,13,16,18-21H2,1-4H3,(H,37,41)/t22-,23-,24+,29+/m0/s1	C32H45F3N4O5	CWMFJYTZROJEEY-PHBCIFJZSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3		chebi:24995		lincs	LSM-16087;	;formula	C32H45F3N4O5
chebi:92075				1-(3,4-dihydroxyphenyl)-2-(1-imidazolyl)ethanone		InChI=1S/C11H10N2O3/c14-9-2-1-8(5-10(9)15)11(16)6-13-4-3-12-7-13/h1-5,7,14-15H,6H2	C11H10N2O3	218.209	JHQYDDFNYJJOIA-UHFFFAOYSA-N	C1=CC(=C(C=C1C(=O)CN2C=CN=C2)O)O		chebi:76224		lincs	LSM-2070;	;formula	C11H10N2O3
chebi:28852		chebi:8515	chebi:26325		prostaglandin F1alpha		(13E,15S)-9alpha,11alpha,15-trihydroxyprost-13-en-1-oic acid	InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1	CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(O)=O	C20H36O5	356.49684	Prostaglandin f1-alpha	Prostaglandin F1alpha	(13E,15S)-9alpha,11alpha-9,11,15-Trihydroxyprost-13-en-1-oic acid	PGF 1-alpha	Prostaglandin F1	DZUXGQBLFALXCR-CDIPTNKSSA-N		chebi:36066		cas	745-62-0;	;kegg	C06475;	;formula	C20H36O5;	;lipid_maps_instance	LMFA03010137
chebi:89937				PC(P-18:1(11Z)/18:2(9Z,12Z))		Phosphatidylcholine(18:1w7/18:2w6)	InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15-18,21,23,36,39,43H,6-14,19-20,22,24-35,37-38,40-42H2,1-5H3/b17-15-,18-16-,23-21-,39-36-/t43-/m1/s1	C([C@](CO/C=C\\CCCCCCCC/C=C\\CCCCCC)([H])OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(36:3)	GPCho(36:3)	Lecithin	1-(1-Enyl-vaccenoyl)-2-linoleoyl-sn-glycero-3-phosphocholine	GPCho(18:1w7/18:2w6)	PC aa C36:3	PC(18:1w7/18:2w6)	GPCho(18:1n7/18:2n6)	C44H82NO7P	768.100	GPCho(18:1/18:2)	PC(36:3)	PC(18:1/18:2)	trimethyl(2-{[(2R)-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium	ABOXWZCNWOBUEO-DNRJJOHKSA-N	Phosphatidylcholine(18:1/18:2)	PC(18:1n7/18:2n6)	Phosphatidylcholine(18:1n7/18:2n6)		chebi:36313		hmdb	HMDB11277;	;pmid	24023812;	;formula	C44H82NO7P
chebi:15402		chebi:34	chebi:18452	chebi:10763		(+)-neomenthol		(+)-neomenthol	CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O	(+)-Neomenthol	InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1	(1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol	C10H20O	NOOLISFMXDJSKH-UTLUCORTSA-N	156.26520		chebi:25187		cas	2216-52-6;	;kegg	C00553;	;knapsack	C00000825;	;formula	C10H20O;	;lipid_maps_instance	LMPR0102090003
chebi:71985				C20 phytoceramide		N-acylicosaphytosphingosine	N-acyleicosaphytosphingosine	CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O	N-acyl-C20 phytosphingosine	C21H42NO4R	N-acyl-4-hydroxyicosasphinganine	N-acyl-4-hydroxyeicosasphinganine		chebi:17761	chebi:84403		formula	C21H42NO4R
chebi:104602				N-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		InChI=1S/C30H51N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h14-15,17,22-25,29,31,34H,6-13,16,18-21H2,1-5H3/t22-,23+,24+,29+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CCCCC3	581.810	C30H51N3O6S	MOSVBDAIGOGSPE-CMSZEEODSA-N		chebi:24995		lincs	LSM-15965;	;formula	C30H51N3O6S
chebi:101125				N-[(2S,4aR,12aR)-5-methyl-2-[2-(4-morpholinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]methanesulfonamide		C21H29N3O7S	VPEDYPFQYJVQKE-WDYCEAGBSA-N	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)N4CCOCC4	InChI=1S/C21H29N3O7S/c1-23-17-5-4-15(12-20(25)24-7-9-29-10-8-24)31-19(17)13-30-18-6-3-14(22-32(2,27)28)11-16(18)21(23)26/h3,6,11,15,17,19,22H,4-5,7-10,12-13H2,1-2H3/t15-,17+,19-/m0/s1	467.538		chebi:35358		lincs	LSM-12494;	;formula	C21H29N3O7S
chebi:36514				germacrane		IBMAYSYTZAVZPY-QDMKHBRRSA-N	C[C@H]1CCC[C@@H](C)CC[C@H](CC1)C(C)C	C15H30	germacrane	(1R,4s,7S)-4-isopropyl-1,7-dimethylcyclodecane	210.39870	(1R,4s,7S)-1,7-dimethyl-4-(propan-2-yl)cyclodecane	InChI=1S/C15H30/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h12-15H,5-11H2,1-4H3/t13-,14+,15-				formula	C15H30
chebi:122227				N-[2-[(2S,5R,6R)-5-[[cyclohexyl(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-fluorobenzamide		InChI=1S/C22H31FN2O4/c23-17-8-6-16(7-9-17)21(27)24-13-12-18-10-11-19(20(14-26)29-18)25-22(28)15-4-2-1-3-5-15/h6-9,15,18-20,26H,1-5,10-14H2,(H,24,27)(H,25,28)/t18-,19+,20-/m0/s1	406.492	UXWKWPDPCRHNPI-ZCNNSNEGSA-N	C22H31FN2O4	C1CCC(CC1)C(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCNC(=O)C3=CC=C(C=C3)F				lincs	LSM-33670;	;formula	C22H31FN2O4
chebi:52097				1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine iodide		Bis(5,6-dichloro-1,3-diethyl-2-benzimidazole)trimethinecyanine iodide	InChI=1S/C25H27Cl4N4.HI/c1-5-30-20-12-16(26)17(27)13-21(20)31(6-2)24(30)10-9-11-25-32(7-3)22-14-18(28)19(29)15-23(22)33(25)8-4;/h9-15H,5-8H2,1-4H3;1H/q+1;/p-1	5,6-Dichloro-2-(3-(5,6-dichloro-1,3-diethyl-2-benzimidazolinylidene)propenyl)-1,3-diethylbenzimidazolium iodide	[I-].[H]C(=CC([H])=C1N(CC)c2cc(Cl)c(Cl)cc2N1CC)c1n(CC)c2cc(Cl)c(Cl)cc2[n+]1CC	5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-1H-3,1-benzimidazol-3-ium iodide	1,1',3,3'-Tetraethyl-5,5',6,6'-tetrachlorobenzimidazolocarbocyanine iodide	JC1 dye	652.22500	FYNNIUVBDKICAX-UHFFFAOYSA-M	C25H27Cl4IN4	JC-1				cas	3520-43-2;	;beilstein	6110369;	;formula	C25H27Cl4IN4
chebi:53453				alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-D-Manp		OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	3,6-di-O-(alpha-D-mannopyranosyl)-D-mannopyranoside	alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-D-mannopyranose	alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-D-Man	M3	InChI=1S/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-9(23)15(14(28)16(29)31-6)34-18-13(27)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17+,18-/m1/s1	KJZMZIMBDAXZCX-OBTQOVPTSA-N	mannotriose	504.43710	alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-D-mannose	3,6-di-O-(alpha-D-mannosyl)-D-mannoside	C18H32O16	alphaMan1-3(alphaMan1-6)Man				beilstein	9601833;	;reaxys	9601833;	;formula	C18H32O16;	;pmid	16023628	14719946	21332943	16442513	9621106
chebi:74264				(8Z,11Z,14Z)-icosatrienoyl-CoA(4-)		InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,28-30,34-36,40,51-52H,4-7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1	C41H64N7O17P3S	CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	FJWJALRUNNZIBB-DDQUOPDJSA-J	(8Z,11Z,14Z)-icosatrienoyl-coenzyme A(4-)	1051.97000	(8Z,11Z,14Z)-eicosatrienoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(8Z,11Z,14Z)-icose-8,11,14-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	(8Z,11Z,14Z)-eicosatrienoyl-CoA		chebi:77330	chebi:84947		formula	C41H64N7O17P3S
chebi:107609				N-(2,4-dimethoxyphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide		C15H15F3N4O4S	404.366	InChI=1S/C15H15F3N4O4S/c1-25-8-3-4-9(10(7-8)26-2)19-11(23)5-6-12(24)20-14-22-21-13(27-14)15(16,17)18/h3-4,7H,5-6H2,1-2H3,(H,19,23)(H,20,22,24)	COC1=CC(=C(C=C1)NC(=O)CCC(=O)NC2=NN=C(S2)C(F)(F)F)OC	YVBKAHRBBICCLR-UHFFFAOYSA-N		chebi:51681		lincs	LSM-18965;	;formula	C15H15F3N4O4S
chebi:66334				xanthohumol B		rac-(E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one	(2E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one	rac-6'',6''-dimethyl-5''-hydroxy-4'',5''-dihydropyrano[2'',3'':4',3']-4,2'-dihydroxy-6'-methoxychalcone	370.39580	Dehydrocycloxanthohumol hydrate	rac-6-[3,4-dihydro-3,5-dihydroxy-7-methoxy-2,2-dimethyl-2H-benzo[b]pyrano]-3-(4-hydroxyphenyl)-2-propen-1-one	InChI=1S/C21H22O6/c1-21(2)18(24)10-14-16(27-21)11-17(26-3)19(20(14)25)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,18,22,24-25H,10H2,1-3H3/b9-6+	C21H22O6	GUQGMEWOCKDLDE-RMKNXTFCSA-N	COc1cc2OC(C)(C)C(O)Cc2c(O)c1C(=O)\\C=C\\c1ccc(O)cc1		chebi:23086	chebi:35618		hmdb	HMDB34867;	;formula	C21H22O6;	;lipid_maps_instance	LMPK12120299;	;metacyc	CPD-7127;	;patent	WO2008095189	US2007218155	EP2277526;	;pmid	15679315	10418944	9366096	10737704;	;reaxys	7828262
chebi:43142				N-\{5-[(7-\{[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]oxy\}-6-methoxyquinazolin-4-yl)amino]pyrimidin-2-yl\}benzamide		InChI=1S/C28H31N7O4/c1-38-24-12-22-23(13-25(24)39-17-21(36)16-35-10-6-3-7-11-35)31-18-32-26(22)33-20-14-29-28(30-15-20)34-27(37)19-8-4-2-5-9-19/h2,4-5,8-9,12-15,18,21,36H,3,6-7,10-11,16-17H2,1H3,(H,31,32,33)(H,29,30,34,37)/t21-/m0/s1	529.59052	[H]O[C@]([H])(C([H])([H])Oc1c([H])c2nc([H])nc(N([H])c3c([H])nc(nc3[H])N([H])C(=O)c3c([H])c([H])c([H])c([H])c3[H])c2c([H])c1OC([H])([H])[H])C([H])([H])N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	N-{5-[(7-{[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]oxy}-6-methoxyquinazolin-4-yl)amino]pyrimidin-2-yl}benzamide	C28H31N7O4	WHHFZOIADLFZRX-NRFANRHFSA-N		chebi:22702		pdbechem	HPM;	;formula	C28H31N7O4
chebi:83247				N-(2-hydroxyacyl)sphinganine		C20H40NO4R	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)[*]	N-(2-hydroxyacyl)dihydrosphingosine	N-(2-hydroxyacyl)-sphinganine		chebi:31488		formula	C20H40NO4R
chebi:115435				3-fluoro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C	DKOCUBLREHHOPE-ZMPRRUGASA-N	InChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-11-19(27-23(29)17-6-5-7-18(25)10-17)8-9-20(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16+,22-/m1/s1	C24H30FN3O4	443.512		chebi:24995		lincs	LSM-26892;	;formula	C24H30FN3O4
chebi:75269				1-O-hexadecyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphocholine		InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,43H,6-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/b16-14-,22-20-,25-24-,31-29-/t43-/m1/s1	PC(O-16:0/20:4)	(2R)-3-(hexadecyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	1-O-hexadecyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphocholine	PC 1-O-16:0/20:4(n-6)	1-O-hexadecyl-2-arachidonoyl-sn-phosphatidylcholine	1-hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine	1-O-hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine	C44H82NO7P	768.09810	PC(O-16:0/20:4(5Z,8Z,11Z,14Z))	1-hexadecyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine	DUUSFCFZBREELS-WWBBCYQPSA-N		chebi:36702		reaxys	7242477;	;formula	C44H82NO7P;	;lipid_maps_instance	LMGP01020056
chebi:131010				[(1S)-7-methoxy-2-[(3-methoxyphenyl)methyl]-1'-methyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		407.506	GNIDWYRZNCPJRK-OAQYLSRUSA-N	C24H29N3O3	InChI=1S/C24H29N3O3/c1-26-13-24(14-26)15-27(11-16-5-4-6-17(9-16)29-2)21(12-28)23-22(24)19-8-7-18(30-3)10-20(19)25-23/h4-10,21,25,28H,11-15H2,1-3H3/t21-/m1/s1	CN1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC(=CC=C5)OC				lincs	LSM-42558;	;formula	C24H29N3O3
chebi:18953				D-mannitol 1,6-bis(methanesulfonate)		1,6-dimethylsulfonoxy D-mannitol	CB2511		chebi:38029		formula	
chebi:75929				D-cycloserine(1+)		C3H7N2O2	103.09990	InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/p+1/t2-/m1/s1	DYDCUQKUCUHJBH-UWTATZPHSA-O	[NH3+][C@@H]1CONC1=O	(4R)-3-oxo-1,2-oxazolidin-4-aminium	D-cycloserine				formula	C3H7N2O2
chebi:37871				(2R)-octan-2-ol		130.22792	SJWFXCIHNDVPSH-MRVPVSSYSA-N	(2R)-octan-2-ol	(R)-(-)-2-octanol	(R)-2-octanol	l-octan-2-ol	InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m1/s1	(2R)-2-octanol	C8H18O	CCCCCC[C@@H](C)O		chebi:37869		cas	5978-70-1;	;beilstein	1719324	4349367	3647928;	;gmelin	1006406;	;formula	C8H18O
chebi:93458				1'-[2-[4-(trifluoromethyl)phenyl]ethyl]-2-spiro[1H-3,1-benzoxazine-4,4'-piperidine]one		C1CN(CCC12C3=CC=CC=C3NC(=O)O2)CCC4=CC=C(C=C4)C(F)(F)F	390.400	HIDWEYPGMLIQSN-UHFFFAOYSA-N	InChI=1S/C21H21F3N2O2/c22-21(23,24)16-7-5-15(6-8-16)9-12-26-13-10-20(11-14-26)17-3-1-2-4-18(17)25-19(27)28-20/h1-8H,9-14H2,(H,25,27)	C21H21F3N2O2				lincs	LSM-3870;	;formula	C21H21F3N2O2
chebi:47900				1,3-dimethyladamantane		C12H20	1,3-dimethyltricyclo[3.3.1.1(3,7)]decane	164.28720	CWNOIUTVJRWADX-UHFFFAOYSA-N	InChI=1S/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3	1,3-dimethyladamantane	CC12CC3CC(C1)CC(C)(C3)C2				beilstein	1849176;	;cas	702-79-4;	;formula	C12H20
chebi:36671				indazole		C7H6N2	indazole				formula	C7H6N2
chebi:104366				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		454.563	POIAECOHAGPJOS-RHGYRFJNSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3	C25H34N4O4	InChI=1S/C25H34N4O4/c1-17-13-29(14-20-7-6-10-26-12-20)18(2)16-33-23-9-8-21(27-19(3)30)11-22(23)25(31)28(4)15-24(17)32-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,27,30)/t17-,18+,24-/m0/s1		chebi:24995		lincs	LSM-15730;	;formula	C25H34N4O4
chebi:107961				3-methyl-1-(3-propan-2-yloxypropylamino)-4-pyrido[1,2-a]benzimidazolecarbonitrile		322.405	C19H22N4O	InChI=1S/C19H22N4O/c1-13(2)24-10-6-9-21-18-11-14(3)15(12-20)19-22-16-7-4-5-8-17(16)23(18)19/h4-5,7-8,11,13,21H,6,9-10H2,1-3H3	WWKKTYGTDVEQEK-UHFFFAOYSA-N	CC1=C(C2=NC3=CC=CC=C3N2C(=C1)NCCCOC(C)C)C#N				lincs	LSM-19338;	;formula	C19H22N4O
chebi:121386				N-(1H-indazol-6-yl)-2,4-dimethoxybenzamide		COC1=CC(=C(C=C1)C(=O)NC2=CC3=C(C=C2)C=NN3)OC	ZDSHDKPKSKTZRB-UHFFFAOYSA-N	C16H15N3O3	InChI=1S/C16H15N3O3/c1-21-12-5-6-13(15(8-12)22-2)16(20)18-11-4-3-10-9-17-19-14(10)7-11/h3-9H,1-2H3,(H,17,19)(H,18,20)	297.309		chebi:51681		lincs	LSM-32829;	;formula	C16H15N3O3
chebi:121298				3-chloro-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-1-benzothiophene-2-carboxamide		482.000	InChI=1S/C19H16ClN3O4S3/c1-27-9-8-23-13-7-6-11(30(21,25)26)10-15(13)29-19(23)22-18(24)17-16(20)12-4-2-3-5-14(12)28-17/h2-7,10H,8-9H2,1H3,(H2,21,25,26)	C19H16ClN3O4S3	LKBPMKXJBSTBQF-UHFFFAOYSA-N	COCCN1C2=C(C=C(C=C2)S(=O)(=O)N)SC1=NC(=O)C3=C(C4=CC=CC=C4S3)Cl				lincs	LSM-32741;	;formula	C19H16ClN3O4S3
chebi:59888				gamma-aminobutyric acid zwitterion		BTCSSZJGUNDROE-UHFFFAOYSA-N	C4H9NO2	4-azaniumylbutanoate	InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)	103.11980	4-aminobutanoate	[NH3+]CCCC([O-])=O	4-ammoniobutanoate				gmelin	1041559;	;formula	C4H9NO2
chebi:34148				12,13-Epoxy-9-hydroxy-10-octadecenoate		InChI=1S/C18H32O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+/t15-,16-,17+/m0/s1	(10E)-(9S,12R,13S)-12,13-Epoxy-9-hydroxyoctadec-10-enoic acid	312.445	C18H32O4	12(R),13(S)-Epoxy-9(S)-hydroxy-10(E)-octadecenoic acid	12,13-Epoxy-9-hydroxy-10-octadecenoate	WCCLYKMJXGYGEN-SYMVGPSASA-N	CCCCC[C@@H]1O[C@@H]1\\C=C\\[C@@H](O)CCCCCCCC(O)=O		chebi:24654		kegg	C14832;	;formula	C18H32O4
chebi:3125				Bisacodyl		Bisacodyl	DULCOLAX (TN)	C22H19NO4				cas	603-50-9;	;kegg	D00245;	;formula	C22H19NO4
chebi:50277		chebi:24016	chebi:14231		farnesyl diphosphate		382.32614	farnesyl diphosphate	InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)	VWFJDQUYCIWHTN-UHFFFAOYSA-N	CC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O	C15H28O7P2	3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate		chebi:24018	chebi:37531		cas	13058-04-3;	;drugbank	DB07780;	;lincs	LSM-36906;	;beilstein	1892961;	;formula	C15H28O7P2
chebi:96384				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C24H37N5O3	443.583	InChI=1S/C24H37N5O3/c1-18-8-5-6-9-21(18)14-27(4)15-23-19(2)13-28(20(3)16-30)24(31)10-7-11-29-22(17-32-23)12-25-26-29/h5-6,8-9,12,19-20,23,30H,7,10-11,13-17H2,1-4H3/t19-,20+,23+/m1/s1	UFUZIZHGCRPPRZ-QTEQDKRBSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3C)[C@@H](C)CO		chebi:24995		lincs	LSM-7763;	;formula	C24H37N5O3
chebi:34213				2,2-Dichloro-1,1-ethanediol		2,2-Dichloro-1,1-ethanediol	OC(O)C(Cl)Cl	InChI=1S/C2H4Cl2O2/c3-1(4)2(5)6/h1-2,5-6H	RUUBIFVWPACNLY-UHFFFAOYSA-N	130.958	C2H4Cl2O2		chebi:30879		cas	16086-14-9;	;kegg	C14860;	;formula	C2H4Cl2O2
chebi:69569				7-epi-Katsumain C		(2E)-1-{2,4-dihydroxy-3-[(1S,2E,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)-2-hepten-1-yl]-6-methoxyphenyl}-3-phenyl-2-propen-1-one	COc1cc(O)c([C@@H](\\C=C\\C[C@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c(O)c1C(=O)\\C=C\\c1ccccc1	InChI=1S/C35H34O7/c1-42-32-22-31(40)33(35(41)34(32)30(39)21-13-23-6-3-2-4-7-23)29(25-14-19-28(38)20-15-25)9-5-8-26(36)16-10-24-11-17-27(37)18-12-24/h2-7,9,11-15,17-22,26,29,36-38,40-41H,8,10,16H2,1H3/b9-5+,21-13+/t26-,29-/m0/s1	C35H34O7	566.64030	CHMHCJPJPCCBKX-KPCBAFLSSA-N				pmid	21942765;	;formula	C35H34O7
chebi:117360				N-[(1R,3R,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C26H28F2N2O5	InChI=1S/C26H28F2N2O5/c27-16-3-5-21(28)15(8-16)12-29-24(32)11-18-10-20-19-9-17(30-25(33)7-14-1-2-14)4-6-22(19)35-26(20)23(13-31)34-18/h3-6,8-9,14,18,20,23,26,31H,1-2,7,10-13H2,(H,29,32)(H,30,33)/t18-,20+,23-,26-/m1/s1	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=C(C=CC(=C5)F)F	486.509	UWAUWNPQHFTMFN-ZBYDKNLWSA-N				lincs	LSM-28809;	;formula	C26H28F2N2O5
chebi:124363				(2S,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		493.563	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	C26H34F3N3O3	InChI=1S/C26H34F3N3O3/c1-17-13-32(18(2)16-33)25(34)22-12-21(30(3)4)10-11-23(22)35-24(17)15-31(5)14-19-6-8-20(9-7-19)26(27,28)29/h6-12,17-18,24,33H,13-16H2,1-5H3/t17-,18-,24-/m1/s1	MFZVISJYBZETPX-QZTZHPFYSA-N				lincs	LSM-35805;	;formula	C26H34F3N3O3
chebi:41388				4-\{5-[(1Z)-1-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)ethyl]-2-furyl\}benzenesulfonamide		InChI=1S/C15H13N3O4S2/c1-8(13-14(19)18-15(16)23-13)11-6-7-12(22-11)9-2-4-10(5-3-9)24(17,20)21/h2-7H,1H3,(H2,16,18,19)(H2,17,20,21)/b13-8-	[H]\\N=C1\\S\\C(C(=O)N1[H])=C(/c1oc(c([H])c1[H])-c1c([H])c([H])c(c([H])c1[H])S(=O)(=O)N([H])[H])C([H])([H])[H]	AKFVRSQELXTCFW-JYRVWZFOSA-N	4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE	363.41354	4-(5-{(1Z)-1-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl}furan-2-yl)benzenesulfonamide	C15H13N3O4S2		chebi:35358		pdbechem	C96;	;formula	C15H13N3O4S2
chebi:94117				4-[2-(2,5-dichloroanilino)-2-oxoethoxy]-N-(2-methoxy-5-methylphenyl)benzamide		InChI=1S/C23H20Cl2N2O4/c1-14-3-10-21(30-2)20(11-14)27-23(29)15-4-7-17(8-5-15)31-13-22(28)26-19-12-16(24)6-9-18(19)25/h3-12H,13H2,1-2H3,(H,26,28)(H,27,29)	459.323	CC1=CC(=C(C=C1)OC)NC(=O)C2=CC=C(C=C2)OCC(=O)NC3=C(C=CC(=C3)Cl)Cl	C23H20Cl2N2O4	ATKWSZXMSHHBOU-UHFFFAOYSA-N		chebi:22702		lincs	LSM-4725;	;formula	C23H20Cl2N2O4
chebi:92434				3-methyl-7-(phenylmethyl)-8-(propan-2-ylthio)purine-2,6-dione		InChI=1S/C16H18N4O2S/c1-10(2)23-16-17-13-12(14(21)18-15(22)19(13)3)20(16)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,18,21,22)	330.406	GZMLOYHLICCMMS-UHFFFAOYSA-N	CC(C)SC1=NC2=C(N1CC3=CC=CC=C3)C(=O)NC(=O)N2C	C16H18N4O2S				lincs	LSM-2539;	;formula	C16H18N4O2S
chebi:64544				phosphatidylcholine O-34:2		GPCho(O-34:2)	PC O-34:2	PC(O-34:2)	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	744.07670	phosphatidylcholine(O-34:2)	C42H82NO7P		chebi:68489		pmid	19347970;	;formula	C42H82NO7P
chebi:114529				3-(5-tert-butyl-1,2,4-oxadiazol-3-ylidene)-7-methyl-2-quinolinone		C16H17N3O2	283.326	CC1=CC2=NC(=O)C(=C3NOC(=N3)C(C)(C)C)C=C2C=C1	RMTRWQMSVODSQG-UHFFFAOYSA-N	InChI=1S/C16H17N3O2/c1-9-5-6-10-8-11(14(20)17-12(10)7-9)13-18-15(21-19-13)16(2,3)4/h5-8,19H,1-4H3				lincs	LSM-25990;	;formula	C16H17N3O2
chebi:28089		chebi:90351	chebi:7297	chebi:21737	chebi:12602	chebi:12512		N-hydroxytyrosine		C=1C=C(C[C@@H](C(=O)O)NO)C=CC1O	(2S)-2-(hydroxyamino)-3-(4-hydroxyphenyl)propanoic acid	hydroxy-L-tyrosine	N-Hydroxy-L-tyrosine	CNIUEVQJABPUIJ-QMMMGPOBSA-N	197.188	hydroxytyrosine	InChI=1S/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/t8-/m0/s1	N-hydroxy-L-tyrosine	C9H11NO4		chebi:50760		cas	64448-49-3;	;kegg	C03004;	;hmdb	HMDB38750;	;reaxys	14265538;	;formula	C9H11NO4
chebi:35527				5beta-gonane		[H][C@@]12CCCC[C@]1([H])[C@@]1([H])CC[C@]3([H])CCC[C@@]3([H])[C@]1([H])CC2	232.40422	InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12-,13-,14-,15+,16+,17-/m0/s1	C17H28	UACIBCPNAKBWHX-ROIMOXLHSA-N	5beta-gonane		chebi:35528		formula	C17H28
chebi:83803				methoxysuccinyl-Ala-Ala-Pro-Val chloromethyl ketone		N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(3S)-1-chloro-4-methyl-2-oxopentan-3-yl]-L-prolinamide	Msaapvck	Meosuc-aapv-cmk	COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)CCl	PJGDFLJMBAYGGC-XLPNERPQSA-N	MeOSuc-AAPV-CMK	MeOSuc-Ala-Ala-Pro-Val-CH2Cl	502.98900	InChI=1S/C22H35ClN4O7/c1-12(2)19(16(28)11-23)26-21(32)15-7-6-10-27(15)22(33)14(4)25-20(31)13(3)24-17(29)8-9-18(30)34-5/h12-15,19H,6-11H2,1-5H3,(H,24,29)(H,25,31)(H,26,32)/t13-,14-,15-,19-/m0/s1	C22H35ClN4O7	Methoxysuccinyl-alanyl-alanyl-prolyl-valine chloromethyl ketone	MeOSuc-Ala-Ala-Pro-Val-CMK		chebi:51841	chebi:47923	chebi:25248		cas	65144-34-5;	;pmid	2310097	12958067	1492975;	;formula	C22H35ClN4O7;	;reaxys	6167019
chebi:127356				LSM-38914		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C	InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-11-16(12-24)5-7-19(18)30-10-9-17-6-8-20(29-4)21(31-17)14-26(3)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17-,20+,21-/m1/s1	QSJJIXXWPSYZRO-XCBAANBCSA-N	C23H31N3O5	429.510		chebi:24995		lincs	LSM-38914;	;formula	C23H31N3O5
chebi:88424				PI(16:0/22:5(7Z,10Z,13Z,16Z,19Z))		InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,39,42-47,50-54H,3-4,6,8-10,12,14-16,19,22-23,25,27-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,18-17-,21-20-,26-24-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	1-Hexadecanoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PI(16:0/22:5)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])(O)=O	COCGWLCGPZONJF-DDAFQYKVSA-N	PIno(16:0/22:5w3)	PIno(38:5)	1-Palmitoyl-2-docosapentaenoyl-sn-glycero-3-phosphoinositol	PI(38:5)	885.114	C47H81O13P	PIno(16:0/22:5n3)	[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-(hexadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(16:0/22:5n3)	Phosphatidylinositol(16:0/22:5n3)	Phosphatidylinositol(16:0/22:5w3)	PIno(16:0/22:5)	PI(16:0/22:5w3)	Phosphatidylinositol(38:5)	Phosphatidylinositol(16:0/22:5)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09796;	;metacyc	Phosphatidylinositols;	;formula	C47H81O13P;	;pmid	20671299
chebi:116082				1-[4-[(2-methyl-4-quinolinyl)amino]phenyl]ethanone		276.333	C18H16N2O	CC1=NC2=CC=CC=C2C(=C1)NC3=CC=C(C=C3)C(=O)C	UBBKSXXYIVHEHC-UHFFFAOYSA-N	InChI=1S/C18H16N2O/c1-12-11-18(16-5-3-4-6-17(16)19-12)20-15-9-7-14(8-10-15)13(2)21/h3-11H,1-2H3,(H,19,20)		chebi:76224		lincs	LSM-27538;	;formula	C18H16N2O
chebi:84556				disodium 4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate		685.41820	C19H35N3Na2O17P2	[Na+].[Na+].CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OCCCN)O[C@@H]1CO	disodium 4-O-(N-acetyl-alpha-D-glucosaminylphospho)-N-acetyl-alpha-D-glucosaminyl 3-aminopropyl phosphate	bis-sodium 3-aminopropyl 1-O-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl phosphate 4-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl phosphate)]	PTPNLAUAPFMRAM-UYENFBFMSA-L	disodium 3-aminopropyl 4-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosylphospho)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl phosphate	disodium 3-aminopropyl 4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl phosphate	InChI=1S/C19H37N3O17P2.2Na/c1-8(25)21-12-15(28)14(27)10(6-23)35-18(12)39-41(32,33)37-17-11(7-24)36-19(13(16(17)29)22-9(2)26)38-40(30,31)34-5-3-4-20;;/h10-19,23-24,27-29H,3-7,20H2,1-2H3,(H,21,25)(H,22,26)(H,30,31)(H,32,33);;/q;2*+1/p-2/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-;;/m1../s1				reaxys	23150223;	;formula	C19H35N3Na2O17P2;	;pmid	25383107
chebi:106746				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		UGZNIWWZAWAINA-CMSZEEODSA-N	554.722	InChI=1S/C31H46N4O5/c1-6-16-34(5)20-29-22(2)19-35(23(3)21-36)31(38)27-18-26(33-30(37)25-12-14-32-15-13-25)10-11-28(27)40-24(4)9-7-8-17-39-29/h10-15,18,22-24,29,36H,6-9,16-17,19-21H2,1-5H3,(H,33,37)/t22-,23+,24+,29+/m0/s1	C31H46N4O5	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C		chebi:24995		lincs	LSM-18101;	;formula	C31H46N4O5
chebi:68485				alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp		alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	Galalpha1-4Galbeta1-4Glcbeta	Gala1-4Galb1-4Glcb	504.43710	FYGDTMLNYKFZSV-SKWQFERISA-N	alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose	alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-Glc	OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	C18H32O16	InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14-,15+,16-,17-,18+/m1/s1		chebi:60948		pmid	19443021	25568069;	;formula	C18H32O16
chebi:78640				7-O-methylvitexin 2''-O-beta-L-rhamnoside(1-)		HFUYHHROXLKXRR-FKTIEMRLSA-M	7-O-methylvitexin 2''-O-beta-L-rhamnoside	COc1cc([O-])c2c(oc(cc2=O)-c2ccc(O)cc2)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	C28H31O14	InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3/p-1/t10-,17+,20-,21+,22+,23-,24+,26-,27+,28+/m0/s1	591.53790	(1S)-1,5-anhydro-2-O-(6-deoxy-beta-L-mannopyranosyl)-1-[2-(4-hydroxyphenyl)-7-methoxy-5-oxido-4-oxo-4H-chromen-8-yl]-D-glucitol				pmid	6705789;	;formula	C28H31O14
chebi:96032				3-[[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		FZGPYLHWXNIREJ-GNMOFYLKSA-N	InChI=1S/C29H38N2O6S/c1-20-16-31(21(2)19-32)38(35,36)28-13-12-24(23-9-5-4-6-10-23)15-26(28)37-27(20)18-30(3)17-22-8-7-11-25(14-22)29(33)34/h7-9,11-15,20-21,27,32H,4-6,10,16-19H2,1-3H3,(H,33,34)/t20-,21-,27+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)[C@H](C)CO	542.689	C29H38N2O6S		chebi:22723		lincs	LSM-7411;	;formula	C29H38N2O6S
chebi:77816				6-deoxy-D-glucos-6-yl (2R,3R)-corynomycolate		C32 GMM (2R,3R)	AQVWXIRCPXPVPT-ZAESNAKRSA-N	CCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O	glucose 6-monomycolate (C32)	658.98940	6-O-[ (2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]-D-glucopyranose	InChI=1S/C38H74O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(39)31(28-26-24-22-20-18-16-14-12-10-8-6-4-2)37(43)45-30-33-34(40)35(41)36(42)38(44)46-33/h31-36,38-42,44H,3-30H2,1-2H3/t31-,32-,33-,34-,35+,36-,38?/m1/s1	C38H74O8		chebi:74256		pmid	21807869;	;formula	C38H74O8
chebi:107371				2-(6-benzimidazolo[1,2-c]quinazolinylthio)-N-(2-furanylmethyl)acetamide		C21H16N4O2S	InChI=1S/C21H16N4O2S/c26-19(22-12-14-6-5-11-27-14)13-28-21-24-16-8-2-1-7-15(16)20-23-17-9-3-4-10-18(17)25(20)21/h1-11H,12-13H2,(H,22,26)	C1=CC=C2C(=C1)C3=NC4=CC=CC=C4N3C(=N2)SCC(=O)NCC5=CC=CO5	HKWBEZOTINZVLA-UHFFFAOYSA-N	388.444				lincs	LSM-18725;	;formula	C21H16N4O2S
chebi:64354		chebi:6903		metolazone		InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)	7-Chloro-1,2,3,4-tetrahydro-2-methyl-4-oxo-3-o-tolyl-6-quinazolinesulfonamide	AQCHWTWZEMGIFD-UHFFFAOYSA-N	7-Chloro-1,2,3,4-tetrahydro-2-methyl-3-(2-methylphenyl)-4-oxo-6-quinazolinesulfonamide	C16H16ClN3O3S	7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide	metolazona	metolazone	2-Methyl-3-o-tolyl-6-sulfamyl-7-chloro-1,2,3,4-tetrahydro-4-quinazolinone	365.83500	CC1Nc2cc(Cl)c(cc2C(=O)N1c1ccccc1C)S(N)(=O)=O	Zaroxolyn	metolazonum		chebi:35358		wikipedia	Metolazone;	;lincs	LSM-1680;	;kegg	D00431;	;formula	C16H16ClN3O3S;	;drugbank	DB00524;	;cas	17560-51-9;	;patent	US2008139593	US3360518;	;pmid	9089428	12671341	8205244	16189620	21387350	21886902	2071258	1928234	15095363	16538931	16717105	1946137	8870895	1886511	8199745	16908225	1593359;	;reaxys	965506
chebi:73981				2-amino-6-hydroxymethyl-7,7-dimethyl-7,8-dihydropteridin-4-one		JWNVZJZMJXISNG-UHFFFAOYSA-N	CC1(C)Nc2[nH]c(N)nc(=O)c2N=C1CO	2-amino-6-(hydroxymethyl)-7,7-dimethyl-7,8-dihydropteridin-4(1H)-one	InChI=1S/C9H13N5O2/c1-9(2)4(3-15)11-5-6(14-9)12-8(10)13-7(5)16/h15H,3H2,1-2H3,(H4,10,12,13,14,16)	C9H13N5O2	223.23180				metacyc	CPD0-1716;	;formula	C9H13N5O2
chebi:98991				LSM-10370		IUNMLESRWJTJRT-IQFVJIFQSA-N	InChI=1S/C26H33N3O3/c1-28-22-15-29-21(13-12-19(26(29)32)18-10-6-3-7-11-18)24(28)23(20(22)16-30)25(31)27-14-17-8-4-2-5-9-17/h3,6-7,10-13,17,20,22-24,30H,2,4-5,8-9,14-16H2,1H3,(H,27,31)/t20-,22-,23+,24+/m0/s1	435.560	CN1[C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCC5CCCCC5	C26H33N3O3				lincs	LSM-10370;	;formula	C26H33N3O3
chebi:17355		chebi:13046	chebi:21194	chebi:7148	chebi:6155		(S)-2-acetamido-6-oxopimelic acid		L-2-Acetamido-6-oxoheptanedioate	InChI=1S/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/t6-/m0/s1	(2S)-2-acetamido-6-oxoheptanedioic acid	L-2-Acetamido-6-oxopimelate	RVHKMLVNOXVQRH-LURJTMIESA-N	C9H13NO6	CC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O	N-Acetyl-L-2-amino-6-oxopimelate	231.20266		chebi:36145	chebi:51569		kegg	C05539;	;formula	C9H13NO6
chebi:112780				5-methoxy-2-[[(1-methyl-2-benzimidazolyl)amino]methyl]phenol		C16H17N3O2	283.326	InChI=1S/C16H17N3O2/c1-19-14-6-4-3-5-13(14)18-16(19)17-10-11-7-8-12(21-2)9-15(11)20/h3-9,20H,10H2,1-2H3,(H,17,18)	RSTMPUDLQGLADR-UHFFFAOYSA-N	CN1C2=CC=CC=C2N=C1NCC3=C(C=C(C=C3)OC)O		chebi:51683		lincs	LSM-24190;	;formula	C16H17N3O2
chebi:125490				5-(2-aminoethyl)-6-methylbenzene-1,2,4-triol		183.205	InChI=1S/C9H13NO3/c1-5-6(2-3-10)7(11)4-8(12)9(5)13/h4,11-13H,2-3,10H2,1H3	WWYQEGUUFKELML-UHFFFAOYSA-N	CC1=C(C(=CC(=C1O)O)O)CCN	C9H13NO3		chebi:33567		lincs	LSM-36990;	;formula	C9H13NO3
chebi:75208				2-stearoyl-2'-monolysocardiolipin(2-)		C29H52O16P2R2	1-1'-diacyl-2-octadecanoyl-monolysocardiolipin(2-)	2-octadecanoyl-2'-monolysocardiolipin(2-)	1'-[1-acyl-2-octadecanoyl-sn-glycero-3-phospho],3'-[1-acyl,2-hydroxy-sn-glycero-3-phospho]-glycerol	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O		chebi:64743		formula	C29H52O16P2R2
chebi:130045				(6S,7R,8S)-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		CLEQMQKIMXWXCD-VDKIKQQVSA-N	CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F	InChI=1S/C25H27FN2O4S/c1-17(2)5-3-6-18-9-11-19(12-10-18)25-22-14-27(15-24(30)28(22)23(25)16-29)33(31,32)21-8-4-7-20(26)13-21/h4,7-13,17,22-23,25,29H,5,14-16H2,1-2H3/t22-,23-,25-/m1/s1	C25H27FN2O4S	470.558				lincs	LSM-41596;	;formula	C25H27FN2O4S
chebi:55416				4-methylaminophenol		Paramethylaminophenol	p-Methylaminophenol	Metol	n-Methyl-p-aminophenol	ZFIQGRISGKSVAG-UHFFFAOYSA-N	N-Methyl-p-aminophenol	4-(methylamino)phenol	N-Methyl-4-aminophenol	N-methyl-4-hydroxyaniline	C7H9NO	123.15250	InChI=1S/C7H9NO/c1-8-6-2-4-7(9)5-3-6/h2-5,8-9H,1H3	CNc1ccc(O)cc1	p-(Methylamino)phenol				beilstein	1363740;	;gmelin	694338;	;formula	C7H9NO;	;cas	150-75-4;	;pmid	9874021	6519507	12230204	12837535	6807064	6163022;	;reaxys	1363740
chebi:95783				N-[[(4R,5S)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@@H](C)CO	DSAVDXHQQHIKAO-YZIHRLCOSA-N	527.678	InChI=1S/C28H37N3O5S/c1-20-17-31(21(2)19-32)37(34,35)27-10-9-24(23-7-5-4-6-8-23)16-25(27)36-26(20)18-30(3)28(33)15-22-11-13-29-14-12-22/h7,9-14,16,20-21,26,32H,4-6,8,15,17-19H2,1-3H3/t20-,21+,26-/m1/s1	C28H37N3O5S		chebi:35618		lincs	LSM-7162;	;formula	C28H37N3O5S
chebi:66079				integrastatin A		COc1cc2C(=O)C3(C)OC(C)(Oc4c(O)c(OC)cc(CO)c34)c2c(O)c1O	C20H20O9	4,7,8-trihydroxy-1-(hydroxymethyl)-3,9-dimethoxy-6,12-dimethyl-6H-6,12-epoxydibenzo[b,f]oxocin-11(12H)-one	404.36740	rac-4,7,8-trihydroxy-1-(hydroxymethyl)-3,9-dimethoxy-6,12-dimethyl-6H-6,12-epoxydibenzo[b,f]oxocin-11(12H)-one	LNYIJBSSELCSKA-UHFFFAOYSA-N	InChI=1S/C20H20O9/c1-19-12-8(7-21)5-10(26-3)15(23)17(12)28-20(2,29-19)13-9(18(19)25)6-11(27-4)14(22)16(13)24/h5-6,21-24H,7H2,1-4H3		chebi:35618	chebi:3992	chebi:15734	chebi:37407		reaxys	9166117;	;formula	C20H20O9
chebi:64504				phosphatidylcholine 36:5		PC 36:5	GPCho(36:5)	PC(36:5)	C44H78NO8P	779.546509	phosphatidylcholine(36:5)	[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O		chebi:57643		pmid	19347970;	;formula	C44H78NO8P
chebi:93832				2-phenylbutanamide		CCC(C1=CC=CC=C1)C(=O)N	UNFGQCCHVMMMRF-UHFFFAOYSA-N	InChI=1S/C10H13NO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,11,12)	163.217	C10H13NO		chebi:22160		lincs	LSM-4377;	;formula	C10H13NO
chebi:31152				9-Hydroxy-3,5,7,11,13,15,17-octaoxo-octadecanoyl-[acp]		9-Hydroxy-3,5,7,11,13,15,17-octaoxo-octadecanoyl-[acp]	C18H21O9SR	CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*]				kegg	C12360;	;formula	C18H21O9SR
chebi:127328				(4S,7R)-4-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		386.489	XBRFMSFVCPUMGC-QZTJIDSGSA-N	CC(C)C[C@@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2	C21H30N4O3	InChI=1S/C21H30N4O3/c1-15(2)10-18-13-28-14-19-12-25(24-23-19)9-8-17(21(26)22-18)11-16-4-6-20(27-3)7-5-16/h4-7,12,15,17-18H,8-11,13-14H2,1-3H3,(H,22,26)/t17-,18-/m1/s1		chebi:24995		lincs	LSM-38887;	;formula	C21H30N4O3
chebi:92542				3-[1-(benzenesulfonyl)-2-pyrrolyl]-2-methylsulfonyl-2-propenenitrile		336.389	InChI=1S/C14H12N2O4S2/c1-21(17,18)14(11-15)10-12-6-5-9-16(12)22(19,20)13-7-3-2-4-8-13/h2-10H,1H3	C14H12N2O4S2	CS(=O)(=O)C(=CC1=CC=CN1S(=O)(=O)C2=CC=CC=C2)C#N	JPEMTZCCPMRZII-UHFFFAOYSA-N		chebi:35358		lincs	LSM-2678;	;formula	C14H12N2O4S2
chebi:132504				heptafluthrin		C=1(C(=C(C(=C(C1F)COC(C2C(C2/C=C\\C(F)(F)F)(C)C)=O)F)F)COC)F	[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1Xi,3Xi)-2,2-dimethyl-3-[(1Z)-3,3,3-trifluoroprop-1-en-1-yl]cyclopropane-1-carboxylate	2,3,5,6-tetrafluoro-4-(methoxymethyl)benzyl 2,2-dimethyl-3-[(1Z)-3,3,3-trifluoroprop-1-en-1-yl]cyclopropanecarboxylate	BKACAEJQMLLGAV-PLNGDYQASA-N	414.315	InChI=1S/C18H17F7O3/c1-17(2)10(4-5-18(23,24)25)11(17)16(26)28-7-9-14(21)12(19)8(6-27-3)13(20)15(9)22/h4-5,10-11H,6-7H2,1-3H3/b5-4-	[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-[(1Z)-3,3,3-trifluoro-1-propen-1-yl]cyclopropanecarboxylate	C18H17F7O3	2,3,5,6-tetrafluoro-4-(methoxymethyl)benzyl (1RS,3RS;1RS,3SR)-2,2-dimethyl-3-[(1Z)-3,3,3-trifluoroprop-1-enyl]cyclopropanecarboxylate		chebi:33308		cas	1130296-65-9;	;pesticides	heptafluthrin;	;formula	C18H17F7O3
chebi:120186				2-[(2R,5R,6R)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(4-phenylphenyl)acetamide		C1C[C@H]([C@@H](O[C@H]1CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3)CO)NC(=O)NC4=C(C=CC(=C4)F)F	C27H27F2N3O4	495.519	VHAZZXZDVYBBQV-PFATUAPWSA-N	InChI=1S/C27H27F2N3O4/c28-19-8-12-22(29)24(14-19)32-27(35)31-23-13-11-21(36-25(23)16-33)15-26(34)30-20-9-6-18(7-10-20)17-4-2-1-3-5-17/h1-10,12,14,21,23,25,33H,11,13,15-16H2,(H,30,34)(H2,31,32,35)/t21-,23-,25+/m1/s1				lincs	LSM-31629;	;formula	C27H27F2N3O4
chebi:71615				cyclo(L-leucyl-L-methionyl)		(3S,6S)-3-isobutyl-6-[2-(methylsulfanyl)ethyl]piperazine-2,5-dione	cLM	C11H20N2O2S	QXMWYSKIURBMJB-IUCAKERBSA-N	cyclo(Met-Leu)	CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O	cyclo(L-Leu-L-Met)	244.35400	InChI=1S/C11H20N2O2S/c1-7(2)6-9-11(15)12-8(4-5-16-3)10(14)13-9/h7-9H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t8-,9-/m0/s1	cyclo(L-Met-L-Leu)	cyclo(L-methionyl-L-leucyl)	cyclo(Leu-Met)		chebi:65061		pmid	19430487;	;formula	C11H20N2O2S;	;reaxys	3547276
chebi:109442				N-[5-[6-(3-chloroanilino)-4-pyrimidinyl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine		C20H23ClN6	CN(C)CCCNC1=NC=C(C=C1)C2=CC(=NC=N2)NC3=CC(=CC=C3)Cl	YDJIFKISSQNAIS-UHFFFAOYSA-N	382.891	InChI=1S/C20H23ClN6/c1-27(2)10-4-9-22-19-8-7-15(13-23-19)18-12-20(25-14-24-18)26-17-6-3-5-16(21)11-17/h3,5-8,11-14H,4,9-10H2,1-2H3,(H,22,23)(H,24,25,26)				lincs	LSM-20840;	;formula	C20H23ClN6
chebi:27856		chebi:22159	chebi:2385	chebi:40563		acetamide		InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)	acetic acid amide	CH3CONH2	methanecarboxamide	ACETAMIDE	59.06724	Essigsaeureamid	Ethanamid	acetamide	Acetamide	C2H5NO	DLFVBJFMPXGRIB-UHFFFAOYSA-N	Azetamid	ethanamide	Acetamid	CC(N)=O		chebi:22160	chebi:29347		cas	60-35-5;	;lincs	LSM-37224;	;kegg	C06244;	;formula	C2H5NO;	;gmelin	1500;	;um-bbd_compid	c0658;	;beilstein	1071207;	;drugbank	DB02736;	;pdbechem	ACM
chebi:46763				tat-BP		N-[(2R)-2-{[(1R,2S,3R,4R,5R)-4-acetamido-2-(2-acetamido-2-deoxy-beta-D-glucopyranosyloxy)-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoyl]-L-alanyl-N-[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-carboxyethyl]carbamoyl}pentyl]-D-glutamine	N-(N-acetyl-4-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-1,6-anhydro-beta-muramoyl)-L-alanyl-D-gamma-glutamyl-(6R)-6-carboxy-L-lysyl-D-alanine	921.89954	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1[C@H]2CO[C@H](O2)[C@H](NC(C)=O)[C@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(=O)N[C@H](C)C(O)=O)C(O)=O	C37H59N7O20	InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14+,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m0/s1	UPFMKPIBAIPLHT-RSJSDIDPSA-N		chebi:17149		cas	94102-64-4;	;formula	C37H59N7O20
chebi:72810				2'-deoxynebularine		OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2cncnc12	9-(2-deoxy-beta-D-ribofuranosyl)-9H-purine	9-(2-deoxy-beta-D-erythro-pentofuranosyl)-9H-purine	N-(beta-D-2'-deoxyribosyl)purine	2-deoxy-N-D-ribosylpurine	2'-deoxy-N-beta-D-ribosylpurine	236.22730	WJBNIBFTNGZFBW-DJLDLDEBSA-N	9-(beta-D-2'-deoxyribofuranosyl)purine	InChI=1S/C10H12N4O3/c15-3-8-7(16)1-9(17-8)14-5-13-6-2-11-4-12-10(6)14/h2,4-5,7-9,15-16H,1,3H2/t7-,8+,9+/m0/s1	C10H12N4O3	6-deamino-2'-deoxyadenosine		chebi:19254		cas	4546-68-3;	;pmid	14510378	3095793	8443159;	;formula	C10H12N4O3;	;reaxys	1221091
chebi:105280				3-(1-phenyl-4-pyrazolyl)-2-propenoic acid ethyl ester		InChI=1S/C14H14N2O2/c1-2-18-14(17)9-8-12-10-15-16(11-12)13-6-4-3-5-7-13/h3-11H,2H2,1H3	C14H14N2O2	CCOC(=O)C=CC1=CN(N=C1)C2=CC=CC=C2	RQBYYNVAWUAYFS-UHFFFAOYSA-N	242.274				lincs	LSM-16643;	;formula	C14H14N2O2
chebi:7804				Otonecine		185.221	CN1CC[C@@H](O)C(=O)\\C(CO)=C/C1	C9H15NO3	1H-Pyrrolizinium, 2,3,5,7a-tetrahydro-1,7a-dihydroxy-7-(hydroxymethyl)-4-methyl-, (1R-(1alpha,4beta,7abeta))-	Otonecine	GRAGROPQORVALZ-VKWJFSHESA-N	InChI=1S/C9H15NO3/c1-10-4-2-7(6-11)9(13)8(12)3-5-10/h2,8,11-12H,3-6H2,1H3/b7-2-/t8-/m1/s1		chebi:32876		cas	6887-34-9;	;kegg	C10356;	;knapsack	C00002103;	;formula	C9H15NO3
chebi:28242		chebi:1731	chebi:20255		4'-Hydroxy-3'-prenylacetophenone		CC(C)=CCc1cc(ccc1O)C(C)=O	204.265	4'-hydroxy-3'-prenylacetophenone	4'-Hydroxy-3'-prenylacetophenone	InChI=1S/C13H16O2/c1-9(2)4-5-12-8-11(10(3)14)6-7-13(12)15/h4,6-8,15H,5H2,1-3H3	C13H16O2	QJAPFSSVKIZTMR-UHFFFAOYSA-N		chebi:22187		cas	35816-89-8;	;lincs	LSM-19977;	;kegg	C10702;	;knapsack	C00002699;	;formula	C13H16O2
chebi:97540				(2R,3R,4R)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile		C20H18N2O2	InChI=1S/C20H18N2O2/c1-24-17-4-2-3-15(11-17)6-5-14-7-9-16(10-8-14)20-18(12-21)22-19(20)13-23/h2-4,7-11,18-20,22-23H,13H2,1H3/t18-,19-,20+/m0/s1	COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H](N[C@H]3C#N)CO	318.370	XRGAKVKGJSFEJA-SLFFLAALSA-N				lincs	LSM-8919;	;formula	C20H18N2O2
chebi:92808				2-[[(2-chlorophenyl)-oxomethyl]amino]acetic acid [2-(2-chloroanilino)-2-oxoethyl] ester		C1=CC=C(C(=C1)C(=O)NCC(=O)OCC(=O)NC2=CC=CC=C2Cl)Cl	C17H14Cl2N2O4	InChI=1S/C17H14Cl2N2O4/c18-12-6-2-1-5-11(12)17(24)20-9-16(23)25-10-15(22)21-14-8-4-3-7-13(14)19/h1-8H,9-10H2,(H,20,24)(H,21,22)	NZIDGOHDVVZTSG-UHFFFAOYSA-N	381.211		chebi:23643		lincs	LSM-3019;	;formula	C17H14Cl2N2O4
chebi:126385				3-[(3aS,4S,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		InChI=1S/C27H25N3O3/c28-13-17-2-1-3-19(10-17)20-5-6-23-22(12-20)27-21(24(15-31)29-23)8-9-30(27)14-18-4-7-25-26(11-18)33-16-32-25/h1-7,10-12,21,24,27,29,31H,8-9,14-16H2/t21-,24+,27-/m0/s1	439.507	C27H25N3O3	C1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=CC(=C4)C#N)CO)CC5=CC6=C(C=C5)OCO6	XYLNJKDQZFYWCE-WBWMCNGVSA-N				lincs	LSM-37950;	;formula	C27H25N3O3
chebi:93871				LSM-4445		556.647	CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4OC(=O)C5=CC=CC=C5)C)O)O)COC(=O)C6=CC=CC=C6	C34H36O7	GIMKEHNOTHXONN-UHFFFAOYSA-N	InChI=1S/C34H36O7/c1-19-17-33-20(2)15-25-26(32(25,3)4)24(28(33)36)16-23(18-40-30(37)21-11-7-5-8-12-21)27(35)34(33,39)29(19)41-31(38)22-13-9-6-10-14-22/h5-14,16-17,20,24-27,29,35,39H,15,18H2,1-4H3				lincs	LSM-4445;	;formula	C34H36O7
chebi:91411				N-[3-(2,1,3-benzothiadiazol-4-ylamino)-2-quinoxalinyl]-4-methylbenzenesulfonamide		NCUAOBDESQDAII-UHFFFAOYSA-N	CC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NC4=CC=CC5=NSN=C54	InChI=1S/C21H16N6O2S2/c1-13-9-11-14(12-10-13)31(28,29)27-21-20(22-15-5-2-3-6-16(15)23-21)24-17-7-4-8-18-19(17)26-30-25-18/h2-12H,1H3,(H,22,24)(H,23,27)	C21H16N6O2S2	448.524		chebi:35358		lincs	LSM-1149;	;formula	C21H16N6O2S2
chebi:64325				memantinium(1+)		memantinium cation	memantine cation	3,5-dimethyladamantan-1-aminium	180.30980	InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3/p+1	memantine(1+)	C12H22N	BUGYDGFZZOZRHP-UHFFFAOYSA-O	CC12CC3CC(C)(C1)CC([NH3+])(C3)C2				formula	C12H22N
chebi:85984				avibactam		C7H11N3O6S	NXL104	NDCUAPJVLWFHHB-UHNVWZDZSA-N	NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(O)(=O)=O	265.24400	NXL 104	(2S,5R)-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide	InChI=1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/t4-,5+/m1/s1		chebi:38025	chebi:29347		cas	1192500-31-4;	;wikipedia	Avibactam;	;pmid	25845862	25361682	25963984	25979639	25583732	25737290	25487794	25987638	25957381	25748553	26024868	25813217	25845861	25753646	25691639	25645843	25406838	25534728	25444674	25666153;	;formula	C7H11N3O6S;	;reaxys	22542284
chebi:131987				2-docosahexaenoyl-sn-glycero-3-phosphocholine		GPC(22:6)	2-docosahexaenoyl-GPC (22:6)	[C@@H](CO)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*	2-docosahexaenoyl-GPC	PC(0:0/22:6)	C30H50NO7P	LPC(0:0/22:6)	567.695		chebi:64567		formula	C30H50NO7P
chebi:124630				N-[[(2R,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		505.629	LZHWJEQSFVJFKG-GGUMNFRJSA-N	C25H35N3O6S	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO	InChI=1S/C25H35N3O6S/c1-17-14-28(18(2)16-29)25(30)22-13-19(26(3)4)7-12-23(22)34-24(17)15-27(5)35(31,32)21-10-8-20(33-6)9-11-21/h7-13,17-18,24,29H,14-16H2,1-6H3/t17-,18-,24+/m1/s1		chebi:35358		lincs	LSM-36072;	;formula	C25H35N3O6S
chebi:119741				(2S,3R)-8-bromo-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		426.348	C19H28BrN3O3	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)CC3CC3)Br)[C@H](C)CO	RZLJZRNIDXVDGS-PBFPGSCMSA-N	InChI=1S/C19H28BrN3O3/c1-12-8-23(13(2)11-24)19(25)16-6-15(20)7-21-18(16)26-17(12)10-22(3)9-14-4-5-14/h6-7,12-14,17,24H,4-5,8-11H2,1-3H3/t12-,13-,17-/m1/s1		chebi:35618		lincs	LSM-31185;	;formula	C19H28BrN3O3
chebi:52040				flucloxacillin sodium monohydrate		C19H16ClFN3O5S.Na.H2O	3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolylpenicillin sodium monohydrate	InChI=1S/C19H17ClFN3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1	sodium (2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate	Floxacillin sodium monohydrate	493.86900	sodium 6beta-{[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylate--water (1/1)	C19H18ClFN3NaO6S	[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C([O-])=O	PARMJFIQRZRMHG-VICXVTCVSA-M				cas	34214-51-2;	;beilstein	5714790;	;formula	C19H18ClFN3NaO6S	C19H16ClFN3O5S.Na.H2O
chebi:118134				2-[(2R,3R,6S)-3-[[anilino(oxo)methyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridinylmethyl)acetamide		396.440	UTHIGKUIGCKQQD-QRVBRYPASA-N	InChI=1S/C21H24N4O4/c26-14-19-18(25-21(28)24-15-6-2-1-3-7-15)10-9-17(29-19)12-20(27)23-13-16-8-4-5-11-22-16/h1-11,17-19,26H,12-14H2,(H,23,27)(H2,24,25,28)/t17-,18-,19+/m1/s1	C21H24N4O4	C1=CC=C(C=C1)NC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC=CC=N3				lincs	LSM-29583;	;formula	C21H24N4O4
chebi:81118				Osthenol-7-O-beta-D-gentiobioside		554.54040	InChI=1S/C26H34O13/c1-11(2)3-6-13-14(7-4-12-5-8-17(28)39-24(12)13)36-26-23(34)21(32)19(30)16(38-26)10-35-25-22(33)20(31)18(29)15(9-27)37-25/h3-5,7-8,15-16,18-23,25-27,29-34H,6,9-10H2,1-2H3/t15-,16-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1	C26H34O13	CC(C)=CCc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc2ccc(=O)oc12	LCNBLLDTRINYAW-NXEOTYAVSA-N				kegg	C17476;	;formula	C26H34O13
chebi:72821				1-methyltryptophan		Cn1cc(CC(N)C(O)=O)c2ccccc12	N-methyltryptophan	1-methyl-DL-tryptophan	218.25180	N-methyl-DL-tryptophan	InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)	1-methyltryptophan	ZADWXFSZEAPBJS-UHFFFAOYSA-N	C12H14N2O2		chebi:83925		wikipedia	1-Methyltryptophan;	;cas	26988-72-7;	;pmid	22068654	22527253	22131334	22294267	19461669	18195714	22504306	22594922	22615663	19307751	20424892	21526853	22320717	20435158	22184722;	;formula	C12H14N2O2;	;reaxys	20071
chebi:117356				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		454.516	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCCC4=CC=CC=C4	C25H30N2O6	InChI=1S/C25H30N2O6/c1-31-15-24(30)27-17-7-8-21-19(11-17)20-12-18(32-22(14-28)25(20)33-21)13-23(29)26-10-9-16-5-3-2-4-6-16/h2-8,11,18,20,22,25,28H,9-10,12-15H2,1H3,(H,26,29)(H,27,30)/t18-,20+,22+,25-/m1/s1	CMSFJVGZZAIMOJ-XOQZDTPSSA-N				lincs	LSM-28805;	;formula	C25H30N2O6
chebi:111608				N-[[(2R,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		C24H33N3O5S	475.603	InChI=1S/C24H33N3O5S/c1-17-14-27(18(2)16-28)24(29)21-13-19(25(3)4)11-12-22(21)32-23(17)15-26(5)33(30,31)20-9-7-6-8-10-20/h6-13,17-18,23,28H,14-16H2,1-5H3/t17-,18-,23-/m0/s1	ZRFMJOMCDWKIOJ-BSRJHKFKSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO		chebi:35358		lincs	LSM-23022;	;formula	C24H33N3O5S
chebi:61721				chlorophyll b(1-)		C55H69MgN4O6	InChI=1S/C55H70N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-2;+2/p-1/b34-25+;/t32-,33-,36+,40+;/m1./s1	WMNTZEAJBUMETR-YKKLGNEQSA-M	906.46460	[methyl (3S,4S)-9-ethenyl-14-ethyl-13-formyl-4,8,18-trimethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)phorbine-21-carboxylatato(3-)-kappaN(23),kappa(4)N(24),kappaN(25),kappaN(26)]magnesate(1-)	chlorophyll b	CCC1=C(C=O)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2		chebi:28965		formula	C55H69MgN4O6
chebi:114009				3-fluoro-N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		WIHAZNHSVPJONK-XMERXJNXSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@H](C)CO	505.582	C29H32FN3O4	InChI=1S/C29H32FN3O4/c1-18-8-10-21(11-9-18)23-13-25-27(31-14-23)37-26(19(2)15-33(29(25)36)20(3)17-34)16-32(4)28(35)22-6-5-7-24(30)12-22/h5-14,19-20,26,34H,15-17H2,1-4H3/t19-,20-,26-/m1/s1				lincs	LSM-25441;	;formula	C29H32FN3O4
chebi:119547				N-[[(2R,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridinecarboxamide		C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC=CC=N3)Br)[C@@H](C)CO	InChI=1S/C21H25BrN4O4/c1-13-10-26(14(2)12-27)20(28)16-8-15(22)9-24-19(16)30-18(13)11-25(3)21(29)17-6-4-5-7-23-17/h4-9,13-14,18,27H,10-12H2,1-3H3/t13-,14+,18+/m1/s1	C21H25BrN4O4	477.352	GYAQMILCNYFRMN-GLJUWKHASA-N		chebi:25529		lincs	LSM-30994;	;formula	C21H25BrN4O4
chebi:87332				6-methyl-2-heptanyl acetate		JNRDWRMJYGDQQE-UHFFFAOYSA-N	CC(C)CCCC(C)OC(C)=O	C10H20O2	InChI=1S/C10H20O2/c1-8(2)6-5-7-9(3)12-10(4)11/h8-9H,5-7H2,1-4H3	1,5-dimethylhexyl acetate	172.26460	6-methylheptan-2-yl acetate		chebi:47622		cas	67952-57-2;	;reaxys	1758303;	;formula	C10H20O2
chebi:88961				DG(20:1(11Z)/18:3(9Z,12Z,15Z)/0:0)		1-Eicosenoyl-2-alpha-linolenoyl-sn-glycerol	1-Eicosenoyl-2-a-linolenoyl-sn-glycerol	O(C[C@](CO)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])C(CCCCCCCCC/C=C\\CCCCCCCC)=O	DAG(20:1w9/18:3w3)	DAG(38:4)	Diacylglycerol	Diglyceride	DAG(20:1n9/18:3n3)	DAG(20:1/18:3)	InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,39,42H,3-5,7,9-11,13,15-16,20,22-38H2,1-2H3/b8-6-,14-12-,19-17-,21-18-/t39-/m0/s1	(2S)-3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (11Z)-icos-11-enoate	Diacylglycerol(38:4)	Diacylglycerol(20:1/18:3)	TYCOHOSLQWDQAF-PZRRJSEXSA-N	DG(20:1/18:3)	Diacylglycerol(20:1n9/18:3n3)	DG(20:1n9/18:3n3)	645.009	Diacylglycerol(20:1w9/18:3w3)	DG(38:4)	DG(20:1w9/18:3w3)	C41H72O5		chebi:18035		hmdb	HMDB07395;	;pmid	20671299;	;formula	C41H72O5
chebi:73912				Gly-Phe		Gly-L-Phe	glycylphenylalanine	JBCLFWXMTIKCCB-VIFPVBQESA-N	GF	N-glycyl-3-phenylalanine	C11H14N2O3	InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1	NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O	glycyl-L-phenylalanine	Glycyl-Phenylalanine	222.24050		chebi:46761		cas	3321-03-7;	;hmdb	HMDB28848;	;reaxys	2279318;	;formula	C11H14N2O3
chebi:100528				3-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		455.548	OOHQDHOXZWVAAU-SAHWJRBASA-N	InChI=1S/C25H33N3O5/c1-16-13-26-17(2)15-33-22-10-9-19(12-21(22)25(30)28(3)14-23(16)32-5)27-24(29)18-7-6-8-20(11-18)31-4/h6-12,16-17,23,26H,13-15H2,1-5H3,(H,27,29)/t16-,17+,23-/m1/s1	C25H33N3O5	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-11902;	;formula	C25H33N3O5
chebi:82216				Diallat		270.21900	C10H17Cl2NOS	SPANOECCGNXGNR-UITAMQMPSA-N	InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3/b9-5-	Di-allate	CC(C)N(C(C)C)C(=O)SC\\C(Cl)=C\\Cl		chebi:32876		cas	2303-16-4;	;kegg	C19094;	;formula	C10H17Cl2NOS
chebi:113509				1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC)[C@H](C)CO	488.581	InChI=1S/C24H36N6O5/c1-17-13-29(18(2)15-31)23(32)9-6-10-30-20(12-25-27-30)16-35-22(17)14-28(3)24(33)26-19-7-5-8-21(11-19)34-4/h5,7-8,11-12,17-18,22,31H,6,9-10,13-16H2,1-4H3,(H,26,33)/t17-,18+,22-/m0/s1	C24H36N6O5	CFCAPIQLQJKCRL-SVMVAKDDSA-N		chebi:24995		lincs	LSM-24916;	;formula	C24H36N6O5
chebi:128330				[(3aS,4S,9bS)-8-(3-methoxyphenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		C26H28N2O4S	464.579	InChI=1S/C26H28N2O4S/c1-17-6-3-4-9-25(17)33(30,31)28-13-12-21-24(16-29)27-23-11-10-19(15-22(23)26(21)28)18-7-5-8-20(14-18)32-2/h3-11,14-15,21,24,26-27,29H,12-13,16H2,1-2H3/t21-,24+,26-/m0/s1	RRFOQXNARJTCOZ-NZJKTDFXSA-N	CC1=CC=CC=C1S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C5=CC(=CC=C5)OC)N[C@@H]3CO				lincs	LSM-39885;	;formula	C26H28N2O4S
chebi:8333				Populin		Populin	HHSKNLJWHGXWPK-BFMVXSJESA-N	C20H22O8	390.385	InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)27-20-18(24)17(23)16(22)15(28-20)11-26-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1	OCc1ccccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O				cas	99-17-2;	;kegg	C10823;	;knapsack	C00002667;	;formula	C20H22O8
chebi:84773				2-nitroguanidine derivative		CN4O2R4	[O-][N+](=O)\\N=C(/N([*])[*])N([*])[*]	2-nitroguanidine derivatives				formula	CN4O2R4
chebi:133744				homovanillate		3-methoxy-4-hydroxyphenylacetate	QRMZSPFSDQBLIX-UHFFFAOYSA-M	181.166	InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/p-1	C1=C(C(=CC(=C1)CC([O-])=O)OC)O	C9H9O4	(4-hydroxy-3-methoxyphenyl)acetate	homovanillic acid		chebi:36059		formula	C9H9O4
chebi:80365				beta-2,3,5,6-Tetrachloro-1,4-cyclohexanediol		HEKABVPXDRPMAT-HYDKFDCNSA-N	InChI=1S/C6H8Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h1-6,11-12H/t1-,2-,3+,4+,5+,6+	O[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](O)[C@@H](Cl)[C@@H]1Cl	253.93900	C6H8Cl4O2		chebi:23480		kegg	C16182;	;formula	C6H8Cl4O2
chebi:116865				4-[[3-[[(4-nitrophenyl)-oxomethyl]amino]-1-oxopropyl]amino]benzoic acid ethyl ester		CCOC(=O)C1=CC=C(C=C1)NC(=O)CCNC(=O)C2=CC=C(C=C2)[N+](=O)[O-]	SDTXNBFKDMNMDO-UHFFFAOYSA-N	InChI=1S/C19H19N3O6/c1-2-28-19(25)14-3-7-15(8-4-14)21-17(23)11-12-20-18(24)13-5-9-16(10-6-13)22(26)27/h3-10H,2,11-12H2,1H3,(H,20,24)(H,21,23)	385.371	C19H19N3O6		chebi:48470		lincs	LSM-28316;	;formula	C19H19N3O6
chebi:32325				beta-ionone		beta-E-Ionone	(E)-beta-Ionone	PSQYTAPXSHCGMF-BQYQJAHWSA-N	InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+	192.29730	beta-Ionone	beta-Ionon	CC(=O)\\C=C\\C1=C(C)CCCC1(C)C	(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one	trans-beta-Ionone	C13H20O	beta-ionone				beilstein	1909545;	;kegg	C12287;	;hmdb	HMDB36565;	;formula	C13H20O;	;cas	79-77-6;	;metacyc	CPD-7204;	;pmid	12719936	12565197	18031901	23413580	22187222;	;knapsack	C00029816;	;reaxys	1909545
chebi:61830				alpha-D-Galp-(1->6)-alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)-myo-inositol		alpha-D-Galp-(1->6)-alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)-myo-inositol	alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->3)-beta-D-galactofuranosyl-(1->3)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->6)-1D-myo-inositol	[H][C@]1(O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]5O)[C@H](N)[C@H]4O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO	alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->3)-beta-D-galactofuranosyl-(1->3)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->6)-myo-inositol	C42H73NO35	alphaGalp(1->6)alphaGalp(1->3)betaGalf(1->3)alphaManp(1->3)alphaManp(1->4)alphaGlcpN(1->6)-myo-inositol	InChI=1S/C42H73NO35/c43-13-18(54)32(11(5-48)71-37(13)75-35-24(60)22(58)21(57)23(59)25(35)61)74-40-28(64)33(16(52)9(3-46)69-40)76-41-29(65)34(17(53)10(4-47)70-41)77-42-30(66)36(31(73-42)7(49)1-44)78-39-27(63)20(56)15(51)12(72-39)6-67-38-26(62)19(55)14(50)8(2-45)68-38/h7-42,44-66H,1-6,43H2/t7-,8-,9-,10-,11-,12-,13-,14+,15+,16-,17-,18-,19+,20+,21-,22+,23+,24+,25-,26-,27-,28+,29+,30-,31+,32-,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+/m1/s1	WIRWQUVCWKXPOI-MKIYEHFVSA-N	1152.01470	(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->3)-beta-D-galactofuranosyl-(1->3)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranoside				pmid	7818483;	;formula	C42H73NO35
chebi:64085				(R)-NADPHX		(6R)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide phosphate	SZKXTJUOKARGIY-MTKBYBFRSA-N	C21H32N7O18P3	InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	NC(=O)C1=CN([C@H](O)CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	2'-O-phosphonoadenosine 5'-(3-{5-[(2R)-5-carbamoyl-2-hydroxy-3,4-dihydropyridin-1-yl]-5-deoxy-beta-D-ribofuranosyl} dihydrogen diphosphate)	763.43620		chebi:26916	chebi:73080		formula	C21H32N7O18P3
chebi:64473				orlandin		7,7'-dihydroxy-4,4'-dimethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione	SSGXAFNGBRRLQM-UHFFFAOYSA-N	COc1cc(=O)oc2c(c(O)cc(C)c12)-c1c(O)cc(C)c2c(OC)cc(=O)oc12	7-hydroxy-8-(7-hydroxy-4-methoxy-5-methyl-2-oxochromen-8-yl)-4-methoxy-5-methylchromen-2-one	410.37350	InChI=1S/C22H18O8/c1-9-5-11(23)19(21-17(9)13(27-3)7-15(25)29-21)20-12(24)6-10(2)18-14(28-4)8-16(26)30-22(18)20/h5-8,23-24H,1-4H3	C22H18O8				reaxys	7781683;	;formula	C22H18O8;	;pmid	447931
chebi:94429				LSM-5126		OBMLHUPNRURLOK-VMLGWULXSA-N	C19H30OS	306.508	InChI=1S/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3/t11-,12+,13+,14-,15?,16?,17+,18+,19+/m1/s1	C[C@]12CC[C@@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@H]4[C@@]3(CC5C(C4)S5)C				lincs	LSM-5126;	;formula	C19H30OS
chebi:50819				ferric oxide		InChI=1S/2Fe.3O	iron trioxide	Eisen(III)-oxid	Eisentrioxid	iron(3+) oxide	Fe2O3	159.68820	diiron trioxide	O=[Fe]O[Fe]=O	iron(III) oxide	JEIPFZHSYJVQDO-UHFFFAOYSA-N				cas	1309-37-1;	;kegg	C19424	D04168;	;gmelin	11092;	;formula	Fe2O3
chebi:27387		chebi:20942	chebi:4129		alpha-D-Gal-(1->6)-alpha-D-Gal-(1->6)-D-glucose		D-Gal-alpha1->6D-Gal-alpha1->6D-Glucose	D-gal-alpha1->6D-gal-alpha1->6D-glucose	C18H32O16	D-Gal alpha 1->6D-Gal alpha 1->6D-Glucose	D-gal alpha 1->6D-gal alpha 1->6D-glucose				kegg	C05404;	;formula	C18H32O16
chebi:108178				2-[(4-bromophenoxy)methyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxazolecarbonitrile		InChI=1S/C21H20BrN3O4/c1-26-18-8-3-14(11-19(18)27-2)9-10-24-21-17(12-23)25-20(29-21)13-28-16-6-4-15(22)5-7-16/h3-8,11,24H,9-10,13H2,1-2H3	458.306	C21H20BrN3O4	AZMNDTJDENERFS-UHFFFAOYSA-N	COC1=C(C=C(C=C1)CCNC2=C(N=C(O2)COC3=CC=C(C=C3)Br)C#N)OC		chebi:51681		lincs	LSM-19555;	;formula	C21H20BrN3O4
chebi:97879				N-[(5S,6S,9R)-8-(4-fluorobenzoyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C27H34FN3O5	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CC=C(C=C3)F)C)OC)C	InChI=1S/C27H34FN3O5/c1-6-25(32)29-21-11-12-22-23(13-21)36-16-18(3)31(26(33)19-7-9-20(28)10-8-19)14-17(2)24(35-5)15-30(4)27(22)34/h7-13,17-18,24H,6,14-16H2,1-5H3,(H,29,32)/t17-,18+,24+/m0/s1	DLQPGZNWCDDUSB-HOOSLVGPSA-N	499.575		chebi:24995		lincs	LSM-9258;	;formula	C27H34FN3O5
chebi:16501		chebi:6179	chebi:59448	chebi:58656	chebi:13074	chebi:21228		L-arabinonate		OC[C@H](O)[C@H](O)[C@@H](O)C([O-])=O	L-Arabinonate	L-arabinonate	C5H9O6	QXKAIJAYHKCRRA-YVZJFKFKSA-M	InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m0/s1	165.12140		chebi:22595		beilstein	5512976;	;cas	608-53-7;	;kegg	C00545;	;formula	C5H9O6
chebi:120021				3-[(4-chlorophenyl)-oxomethyl]-2-phenyl-7-indolizinecarboxylic acid		C22H14ClNO3	375.805	InChI=1S/C22H14ClNO3/c23-17-8-6-15(7-9-17)21(25)20-19(14-4-2-1-3-5-14)13-18-12-16(22(26)27)10-11-24(18)20/h1-13H,(H,26,27)	C1=CC=C(C=C1)C2=C(N3C=CC(=CC3=C2)C(=O)O)C(=O)C4=CC=C(C=C4)Cl	ZLKYMLBXPNYVNV-UHFFFAOYSA-N		chebi:76224		lincs	LSM-31464;	;formula	C22H14ClNO3
chebi:92179				7-chloro-3-[cyclopropyl(oxo)methyl]-4-hydroxy-1H-quinolin-2-one		InChI=1S/C13H10ClNO3/c14-7-3-4-8-9(5-7)15-13(18)10(12(8)17)11(16)6-1-2-6/h3-6H,1-2H2,(H2,15,17,18)	C13H10ClNO3	MXEFWCFPCLDOOG-UHFFFAOYSA-N	263.677	C1CC1C(=O)C2=C(C3=C(C=C(C=C3)Cl)NC2=O)O				lincs	LSM-2212;	;formula	C13H10ClNO3
chebi:87525				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc		C80H134N4O58	OPMOLXGFVOEOKH-GEYNMIEXSA-N	alpha-L-fucosyl-(1->6)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-N-acetyl-beta-D-glucosamine	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc	6-deoxy-alpha-L-galactopyranosyl-(1->6)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-L-fucopyranosyl-(1->6)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	2079.91200	InChI=1S/C80H134N4O58/c1-17-37(96)49(108)56(115)73(122-17)120-16-32-61(47(106)33(69(119)125-32)81-20(4)92)134-70-34(82-21(5)93)48(107)60(30(14-91)132-70)135-76-59(118)64(138-80-66(53(112)41(100)27(11-88)131-80)140-72-36(84-23(7)95)63(45(104)29(13-90)127-72)137-79-68(55(114)43(102)26(10-87)130-79)142-75-58(117)51(110)39(98)19(3)124-75)46(105)31(133-76)15-121-77-65(52(111)40(99)24(8-85)128-77)139-71-35(83-22(6)94)62(44(103)28(12-89)126-71)136-78-67(54(113)42(101)25(9-86)129-78)141-74-57(116)50(109)38(97)18(2)123-74/h17-19,24-80,85-91,96-119H,8-16H2,1-7H3,(H,81,92)(H,82,93)(H,83,94)(H,84,95)/t17-,18-,19-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-,53-,54-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64-,65-,66-,67+,68+,69+,70-,71-,72-,73+,74-,75-,76-,77-,78-,79-,80+/m0/s1	Fucalpha1-2Galbeta1-3GlcNAcbeta1-2Manalpha1-3(Fucalpha1-2Galbeta1-3GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4(Fucalpha1-6)GlcNAcbeta	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	Fuca1-2Galb1-3GlcNAcb1-2Mana1-6(Fuca1-2Galb1-3GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4(Fuca1-6)GlcNAcb	Fucalpha1-2Galbeta1-3GlcNAcbeta1-2Manalpha1-6(Fucalpha1-2Galbeta1-3GlcNAcbeta1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4(Fucalpha1-6)GlcNAcbeta				pmid	25568069;	;formula	C80H134N4O58
chebi:70512				19,20-E-vallesamine		[H][C@]12CCN(C\\C1=C\\C)Cc1c([nH]c3ccccc13)[C@]2(CO)C(=O)OC	C20H24N2O3	InChI=1S/C20H24N2O3/c1-3-13-10-22-9-8-16(13)20(12-23,19(24)25-2)18-15(11-22)14-6-4-5-7-17(14)21-18/h3-7,16,21,23H,8-12H2,1-2H3/b13-3-/t16-,20+/m0/s1	JZKSIYFJGCTTET-DIYYJNGXSA-N	340.41620				pmid	21043460;	;formula	C20H24N2O3
chebi:17646		chebi:25349	chebi:6913	chebi:14606		mevaldic acid		3-hydroxy-3-methyl-5-oxopentanoate	146.14120	CWCYSIIDJAVQSK-UHFFFAOYSA-N	C6H10O4	InChI=1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)	Mevaldate	Mevaldic acid	CC(O)(CC=O)CC(O)=O	3-hydroxy-3-methyl-5-oxopentanoic acid	mevaldic acid		chebi:35952	chebi:35969		cas	541-07-1;	;kegg	C00772;	;formula	C6H10O4
chebi:35697		chebi:27073	chebi:10720	chebi:45845		trans-cinnamic acid		WBYWAXJHAXSJNI-VOTSOKGWSA-N	trans-beta-carboxystyrene	trans-3-phenylacrylic acid	(E)-Cinnamate	(E)-3-phenyl-2-propenoic acid	PHENYLETHYLENECARBOXYLIC ACID	148.15862	InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+	Benzeneacrylic acid	(E)-cinnamic acid	trans-Cinnamic acid	trans-Cinnamate	(2E)-3-phenylprop-2-enoic acid	C9H8O2	OC(=O)\\C=C\\c1ccccc1	(2E)-3-phenylacrylic acid	trans-Zimtsaeure	(2E)-3-phenyl-2-propenoic acid		chebi:27386		wikipedia	Cinnamic_acid;	;pdbechem	TCA;	;kegg	C10438	C00423;	;formula	C9H8O2	148.15862;	;cas	621-82-9	140-10-3;	;metacyc	CPD-674;	;knapsack	C00029961	C00000170;	;pmid	21973101	17439666;	;beilstein	1905952;	;hmdb	HMDB00930;	;gmelin	3731;	;reaxys	1905952
chebi:117737				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C30H45N3O6S	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	InChI=1S/C30H45N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h6-8,12-15,17,22-24,29,31,34H,9-11,16,18-21H2,1-5H3/t22-,23+,24-,29+/m0/s1	575.762	OJAAEAMCTGSNOQ-HNFJUSDZSA-N		chebi:24995		lincs	LSM-29186;	;formula	C30H45N3O6S
chebi:41239				3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid		289.39728	C10H11NO3S3	3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid	XBNHRNFODJOFRU-UHFFFAOYSA-N	[H]OS(=O)(=O)C([H])([H])C([H])([H])C([H])([H])Sc1nc2c([H])c([H])c([H])c([H])c2s1	3-(2-BENZOTHIAZOLYLTHIO)-1-PROPANESULFONIC ACID	InChI=1S/C10H11NO3S3/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10/h1-2,4-5H,3,6-7H2,(H,12,13,14)		chebi:33551		pdbechem	BTS;	;formula	C10H11NO3S3
chebi:87755		chebi:67886		pentan-3-one		C5H10O	pentan-3-one	FDPIMTJIUBPUKL-UHFFFAOYSA-N	86.132	Ethyl propionyl	InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3	diethyl ketone	C(CC)(CC)=O		chebi:25892		wikipedia	3-Pentanone;	;cas	96-22-0;	;reaxys	635749;	;formula	C5H10O	86.132;	;pmid	21486009
chebi:64074				(S)-NADHX(2-)		IDBZKGQRLBFUFQ-VPHRTNKSSA-L	NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	(6S)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide	681.44040	InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p-2/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1	C21H29N7O15P2				metacyc	CPD-653;	;formula	C21H29N7O15P2
chebi:119933				5-(4-bromophenyl)-N-propan-2-yl-3-isoxazolecarboxamide		C13H13BrN2O2	CC(C)NC(=O)C1=NOC(=C1)C2=CC=C(C=C2)Br	IJWSBPAAGDPLBR-UHFFFAOYSA-N	InChI=1S/C13H13BrN2O2/c1-8(2)15-13(17)11-7-12(18-16-11)9-3-5-10(14)6-4-9/h3-8H,1-2H3,(H,15,17)	309.159				lincs	LSM-31376;	;formula	C13H13BrN2O2
chebi:73028				O-malonylcarnitine		InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)	3-[(carboxyacetyl)oxy]-4-(trimethylammonio)butanoate	ZGNBLKBZJBJFDG-UHFFFAOYSA-N	C[N+](C)(C)CC(CC([O-])=O)OC(=O)CC(O)=O	malonylcarnitine	3-[(carboxyacetyl)oxy]-4-(trimethylazaniumyl)butanoate	C10H17NO6	247.24510		chebi:17387		pmid	23315938;	;formula	C10H17NO6
chebi:84949				(11E)-Delta(11)-fatty acyl-CoA(4-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC\\C=C\\[*]	(11E)-Delta(11)-acyl-CoA(4-)	an (11E)-Delta(11)-fatty acyl-CoA	trans-Delta(11)-acyl-CoA	(11E)-Delta(11)-fatty acyl-CoA(4-)	C33H51N7O17P3SR		chebi:58903		formula	C33H51N7O17P3SR
chebi:3179				bromobenzene		InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H	157.00790	Monobromobenzene	PhBr	Bromobenzene	Phenyl bromide	bromobenzene	QARVLSVVCXYDNA-UHFFFAOYSA-N	Brc1ccccc1	C6H5Br				wikipedia	Bromobenzene;	;beilstein	1236661;	;kegg	C11036;	;formula	C6H5Br;	;cas	108-86-1;	;metacyc	BROMOBENZENE;	;reaxys	1236661;	;pmid	10996478	24318069
chebi:67245				(-)-pinoresinol		358.38510	InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m1/s1	C20H22O6	4,4'-(1R,3aS,4R,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(2-methoxyphenol)	(7beta,7'beta,8beta,8'beta)-3,3'-dimethoxy-7,9':7',9-diepoxylignane-4,4'-diol	HGXBRUKMWQGOIE-NSMLZSOPSA-N	[H][C@@]12CO[C@@H](c3ccc(O)c(OC)c3)[C@]1([H])CO[C@H]2c1ccc(O)c(OC)c1	(-)-pinoresinol				metacyc	CPD-8906;	;wikipedia	Pinoresinol;	;pmid	8262939	22854967;	;formula	C20H22O6;	;reaxys	4238047
chebi:21272				L-cysteine thiazolecarboxylic acid		L-cysteine thiazolecarboxylic acid	(S)-2-(1-amino-2-mercaptoethyl)-4-thiazolecarboxylic acid		chebi:48652		formula	
chebi:130988				N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-phenylphenyl)-2-azetidinyl]methyl]-2-methoxy-N-methylacetamide		396.480	CC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=C(C=C2)C3=CC=CC=C3)CN(C)C(=O)COC	InChI=1S/C23H28N2O4/c1-16(27)25-20(13-24(2)22(28)15-29-3)23(21(25)14-26)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,20-21,23,26H,13-15H2,1-3H3/t20-,21+,23-/m1/s1	CBLKVIXJSSEHMU-FUPPJEDESA-N	C23H28N2O4				lincs	LSM-42536;	;formula	C23H28N2O4
chebi:80940				beta-Gurjunene		IRCZVRWQUNZGSH-DKTYCGPESA-N	InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-14H,2,5-8H2,1,3-4H3/t9-,11-,12-,13-,14-/m1/s1	204.35110	C15H24	C[C@@H]1CC[C@@H]2[C@H]([C@H]3[C@@H]1CCC3=C)C2(C)C				cas	73464-47-8;	;kegg	C17120;	;formula	C15H24
chebi:83743				(S)-imazamox		C15H19N3O4	2-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-5-methoxymethylnicotinic acid	InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)/t15-/m0/s1	C1(=NC=C(C=C1C(=O)O)COC)C=2NC([C@](N2)(C)C(C)C)=O	2-[(4S)-4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]-5-(methoxymethyl)nicotinic acid	5-(methoxymethyl)-2-[(4S)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid	305.330	NUPJIGQFXCQJBK-HNNXBMFYSA-N		chebi:83742		reaxys	9277755;	;formula	C15H19N3O4;	;pmid	26508428
chebi:120323				1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]-3-propan-2-ylurea		C19H31N3O5S	413.533	CC(C)NC(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CCNS(=O)(=O)CC2=CC=CC=C2	InChI=1S/C19H31N3O5S/c1-14(2)21-19(24)22-17-9-8-16(27-18(17)12-23)10-11-20-28(25,26)13-15-6-4-3-5-7-15/h3-7,14,16-18,20,23H,8-13H2,1-2H3,(H2,21,22,24)/t16-,17-,18-/m1/s1	WDDVSYGCEMHEAU-KZNAEPCWSA-N				lincs	LSM-31766;	;formula	C19H31N3O5S
chebi:89752				DG(20:3(8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/0:0)		C43H70O5	DG(20:3/20:4)	DAG(40:7)	DAG(20:3n6/20:4n3)	Diacylglycerol(20:3/20:4)	DG(20:3n6/20:4n3)	GCRNNXVAIBLHEH-IHIDHSJOSA-N	1-Homo-gamma-linolenoyl-2-eicsoic acid	Diacylglycerol(20:3n6/20:4n3)	Diacylglycerol	Diglyceride	(2S)-1-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	1-Homo-gamma-linolenoyl-2-eicsoatetraenoyl-sn-glycerol	Diacylglycerol(40:7)	DG(20:3w6/20:4w3)	1-Homo-g-linolenoyl-2-eicsoatetraenoyl-sn-glycerol	DG(40:7)	1-Homo-gamma-linolenoyl-2-eicsoate	667.015	Diacylglycerol(20:3w6/20:4w3)	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,41,44H,3-5,7,9-10,15-16,21-22,27-40H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t41-/m0/s1	1-Homo-g-linolenoyl-2-eicsoate	1-Homo-g-linolenoyl-2-eicsoic acid	DAG(20:3/20:4)	DAG(20:3w6/20:4w3)		chebi:18035		hmdb	HMDB07490;	;pmid	20671299;	;formula	C43H70O5
chebi:101939				3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R,3R)-3-methoxy-2-methyl-4-[methyl(4-oxanylmethyl)amino]butyl]urea		InChI=1S/C23H38FN3O4/c1-17(22(30-4)15-26(3)14-19-9-11-31-12-10-19)13-27(18(2)16-28)23(29)25-21-7-5-20(24)6-8-21/h5-8,17-19,22,28H,9-16H2,1-4H3,(H,25,29)/t17-,18-,22+/m1/s1	C23H38FN3O4	IUSZJOKEOVUDOA-HMFYCAOWSA-N	C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)CC2CCOCC2)OC	439.565				lincs	LSM-13300;	;formula	C23H38FN3O4
chebi:100149				(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		584.731	C33H36N4O4S	VTKOTAQLGFRVGB-PJVIOAIDSA-N	InChI=1S/C33H36N4O4S/c1-33(2,3)42(40)37-21-25-19-27(32(39)35-20-22-12-15-34-16-13-22)36-31(30(25)28(37)14-17-38)24-9-7-8-23(18-24)26-10-5-6-11-29(26)41-4/h5-13,15-16,18-19,28,38H,14,17,20-21H2,1-4H3,(H,35,39)/t28-,42-/m0/s1	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=CC=C4OC)C(=O)NCC5=CC=NC=C5				lincs	LSM-11526;	;formula	C33H36N4O4S
chebi:121809				1-(4-morpholinyl)-2-[2-(phenylmethylthio)-1-benzimidazolyl]ethanone		PYKBZPLFWBHOHH-UHFFFAOYSA-N	InChI=1S/C20H21N3O2S/c24-19(22-10-12-25-13-11-22)14-23-18-9-5-4-8-17(18)21-20(23)26-15-16-6-2-1-3-7-16/h1-9H,10-15H2	367.466	C1COCCN1C(=O)CN2C3=CC=CC=C3N=C2SCC4=CC=CC=C4	C20H21N3O2S				lincs	LSM-33252;	;formula	C20H21N3O2S
chebi:42394		chebi:39419	chebi:42392		tricosanoic acid		354.61010	CCCCCCCCCCCCCCCCCCCCCCC(O)=O	n-tricosanoic acid	tricosanoic acid	C23H46O2	XEZVDURJDFGERA-UHFFFAOYSA-N	InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)		chebi:27283	chebi:39418		cas	2433-96-7;	;pdbechem	F23;	;hmdb	HMDB01160;	;formula	C23H46O2	354.61010;	;lipid_maps_instance	LMFA01010023;	;beilstein	1795192;	;drugbank	DB03500;	;reaxys	1795192;	;metacyc	CPD-7834;	;pmid	20117838
chebi:15703		chebi:6670	chebi:25142	chebi:14569	chebi:6669		alpha-maltose 6'-phosphate		ITPHOIFCAFNCLL-ASMJPISFSA-N	Maltose 6'-phosphate	InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1	C12H23O14P	[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(O)(=O)O)O)O)O)O)O)O	422.277	alpha-D-glucopyranosyl-(1->4)-D-glucose 6'-(dihydrogen phosphate)		chebi:111006		kegg	C02995	G10519;	;formula	C12H23O14P
chebi:37386				aurantio-obtusin		330.28890	RNXZPKOEJUFJON-UHFFFAOYSA-N	InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3	1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthracene-9,10-dione	COc1c(O)cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c1O	C17H14O7		chebi:37488		cas	67979-25-3;	;kegg	C17670;	;formula	C17H14O7
chebi:50686				atorvastatin calcium		C66H68CaF2N4O10	(C33H34FN2O5)2.Ca	1155.34189	Liprimar	Calcium (betaR,deltaR)-2-(p-fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoate (1:2)	calcium bis{(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate}	InChI=1S/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1	Lipitor	FQCKMBLVYCEXJB-MNSAWQCASA-L	[Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O	Atorvastan				cas	134523-03-8;	;drugbank	DB01076;	;kegg	D00887;	;reaxys	5373842;	;formula	C66H68CaF2N4O10	(C33H34FN2O5)2.Ca
chebi:92175				(2-morpholin-4-yl-2-oxoethyl) 4-methylsulfonyl-3-nitrobenzoate		YYDWZZCRNMLZSH-UHFFFAOYSA-N	InChI=1S/C14H16N2O8S/c1-25(21,22)12-3-2-10(8-11(12)16(19)20)14(18)24-9-13(17)15-4-6-23-7-5-15/h2-3,8H,4-7,9H2,1H3	C14H16N2O8S	372.352	CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)N2CCOCC2)[N+](=O)[O-]		chebi:25553		lincs	LSM-2207;	;formula	C14H16N2O8S
chebi:93464				5-[[4-(4-acetylphenyl)-1-piperazinyl]sulfonyl]-1,3-dihydroindol-2-one		CC(=O)C1=CC=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C4	InChI=1S/C20H21N3O4S/c1-14(24)15-2-4-17(5-3-15)22-8-10-23(11-9-22)28(26,27)18-6-7-19-16(12-18)13-20(25)21-19/h2-7,12H,8-11,13H2,1H3,(H,21,25)	399.465	IOWHNNUEAIMNRP-UHFFFAOYSA-N	C20H21N3O4S		chebi:76224		lincs	LSM-3877;	;formula	C20H21N3O4S
chebi:122655				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenoxybenzamide		C30H35N3O5	InChI=1S/C30H35N3O5/c1-20-17-31-21(2)19-37-27-16-23(13-14-26(27)30(35)33(3)18-28(20)36-4)32-29(34)22-9-8-12-25(15-22)38-24-10-6-5-7-11-24/h5-16,20-21,28,31H,17-19H2,1-4H3,(H,32,34)/t20-,21+,28-/m1/s1	XTWYRSBCEBGZBY-PHVLTXCSSA-N	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C	517.617		chebi:35618		lincs	LSM-34098;	;formula	C30H35N3O5
chebi:64326				lysidine zwitterion		371.38890	N[C@@H](CCCCNc1[nH+]c(=N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C([O-])=O	InChI=1S/C15H25N5O6/c16-8(14(24)25)3-1-2-5-18-15-19-10(17)4-6-20(15)13-12(23)11(22)9(7-21)26-13/h4,6,8-9,11-13,21-23H,1-3,5,7,16H2,(H,24,25)(H2,17,18,19)/t8-,9+,11+,12+,13+/m0/s1	lysidine	2-{[(5S)-5-amino-5-carboxylatopentyl]amino}-6-imino-3-(beta-D-ribofuranosyl)-3,6-dihydropyrimidin-1-ium	MDWUIKMWKDMPDE-IINAIABHSA-N	C15H25N5O6				pmid	14527414;	;formula	C15H25N5O6
chebi:113752				4-[[[(2R,3R)-10-[[cyclopropyl(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C28H35N3O6	InChI=1S/C28H35N3O6/c1-17-13-31(18(2)16-32)27(34)22-5-4-6-23(29-26(33)20-11-12-20)25(22)37-24(17)15-30(3)14-19-7-9-21(10-8-19)28(35)36/h4-10,17-18,20,24,32H,11-16H2,1-3H3,(H,29,33)(H,35,36)/t17-,18+,24+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	509.595	JIVQHRCMRGEILI-YTZAWJCFSA-N		chebi:22723		lincs	LSM-25184;	;formula	C28H35N3O6
chebi:82804				agrocinopine A		554.39100	InChI=1S/C17H31O18P/c18-1-6-9(23)10(24)11(25)16(31-6)33-17(4-20)14(26)12(7(2-19)32-17)34-36(28,29)35-13-8(22)5(21)3-30-15(13)27/h5-16,18-27H,1-4H2,(H,28,29)/t5-,6+,7+,8-,9+,10-,11+,12+,13+,14-,15?,16+,17-/m0/s1	BUKOQCAFSQWRGX-DPGNQJJNSA-N	OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1OP(O)(=O)O[C@H]1C(O)OC[C@H](O)[C@@H]1O	C17H31O18P				pmid	11555296	6746666	2442139	15926217;	;formula	C17H31O18P
chebi:93398				5-amino-4-oxo-3-phenyl-1-thieno[3,4-d]pyridazinecarboxylic acid		287.295	C1=CC=C(C=C1)N2C(=O)C3=C(SC=C3C(=N2)C(=O)O)N	XOQUOBZQPFFOSV-UHFFFAOYSA-N	InChI=1S/C13H9N3O3S/c14-11-9-8(6-20-11)10(13(18)19)15-16(12(9)17)7-4-2-1-3-5-7/h1-6H,14H2,(H,18,19)	C13H9N3O3S				lincs	LSM-3787;	;formula	C13H9N3O3S
chebi:112852				2-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione		C1C=CCC2C1C(=O)N(C2=O)C3=NN(C(=N3)N)C4=CC=CC=C4	InChI=1S/C16H15N5O2/c17-15-18-16(19-21(15)10-6-2-1-3-7-10)20-13(22)11-8-4-5-9-12(11)14(20)23/h1-7,11-12H,8-9H2,(H2,17,18,19)	309.323	C16H15N5O2	BRQJUXMVCVVPRO-UHFFFAOYSA-N				lincs	LSM-24262;	;formula	C16H15N5O2
chebi:48867				4-(trimethylammonio)but-2-enoic acid		144.19160	InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1	3-carboxy-N,N,N-trimethylprop-2-en-1-aminium	GUYHPGUANSLONG-UHFFFAOYSA-O	[H]C(C[N+](C)(C)C)=CC(O)=O	C7H14NO2		chebi:35267		formula	C7H14NO2
chebi:112971				N-(3-methoxyphenyl)-2-[(4-oxo-3-propyl-2-quinazolinyl)thio]-2-phenylacetamide		InChI=1S/C26H25N3O3S/c1-3-16-29-25(31)21-14-7-8-15-22(21)28-26(29)33-23(18-10-5-4-6-11-18)24(30)27-19-12-9-13-20(17-19)32-2/h4-15,17,23H,3,16H2,1-2H3,(H,27,30)	CBPVTSAIGCANEC-UHFFFAOYSA-N	C26H25N3O3S	459.562	CCCN1C(=O)C2=CC=CC=C2N=C1SC(C3=CC=CC=C3)C(=O)NC4=CC(=CC=C4)OC				lincs	LSM-24381;	;formula	C26H25N3O3S
chebi:76070				O-oleoylanandamide		oleoylanandamide	611.98080	2-[(5Z,8Z,11Z,14Z)-eicosatetraenoylamino]ethyl (9Z)-octadecenoate	CCCCCCCC\\C=C/CCCCCCCC(=O)OCCNC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	InChI=1S/C40H69NO3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(42)41-37-38-44-40(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29H,3-10,12,14-16,20,24-26,28,30-38H2,1-2H3,(H,41,42)/b13-11-,19-17-,21-18-,23-22-,29-27-	N-arachidonoyl,O-oleoylethanolamine	2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoylamino]ethyl (9Z)-octadec-9-enoate	IYVTXYPWJWVMDY-JNDMHECXSA-N	C40H69NO3		chebi:35748	chebi:29348		formula	C40H69NO3
chebi:70654				(2S)-2,7-dihydroxy-5-methoxy-6,8-dimethylflavanone		C18H18O5	COc1c(C)c(O)c(C)c2O[C@@](O)(CC(=O)c12)c1ccccc1	InChI=1S/C18H18O5/c1-10-15(20)11(2)17-14(16(10)22-3)13(19)9-18(21,23-17)12-7-5-4-6-8-12/h4-8,20-21H,9H2,1-3H3/t18-/m0/s1	BIMVXOYXXZYVJF-SFHVURJKSA-N	(2S)-2,7-dihydroxy-5-methoxy-6,8-dimethyl-2-phenyl-2,3-dihydro-4H-chromen-4-one	314.33250		chebi:38749	chebi:38738		pmid	20886838;	;formula	C18H18O5;	;reaxys	21040402
chebi:80493				cis-Zeatin riboside monophosphate		C\\C(CO)=C\\CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	InChI=1S/C15H22N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,26)/b8-2-/t9-,11-,12-,15-/m1/s1	431.33760	IRILMCCKFANGJQ-BAJUWZQUSA-N	C15H22N5O8P		chebi:26397		kegg	C16441;	;knapsack	C00007603;	;formula	C15H22N5O8P
chebi:94674				(1S,3aS,3bR,5aR,9aR,9bR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide		C23H36N2O2	C[C@]12CC[C@@H]3[C@@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C=CC(=O)N4)C	DBEPLOCGEIEOCV-CSSSSBCVSA-N	372.545	InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15+,16-,17-,18-,22+,23-/m1/s1				lincs	LSM-5692;	;formula	C23H36N2O2
chebi:100398				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-[4-[dimethylamino(oxo)methyl]phenyl]phenyl]-3-(2-hydroxyethyl)-N-(phenylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		InChI=1S/C36H40N4O4S/c1-36(2,3)45(44)40-23-29-21-30(34(42)37-22-24-10-7-6-8-11-24)38-33(32(29)31(40)18-19-41)28-13-9-12-27(20-28)25-14-16-26(17-15-25)35(43)39(4)5/h6-17,20-21,31,41H,18-19,22-23H2,1-5H3,(H,37,42)/t31-,45-/m0/s1	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C(=O)N(C)C)C(=O)NCC5=CC=CC=C5	C36H40N4O4S	624.795	WJAYFAVILWHXQO-LPCUMCRCSA-N				lincs	LSM-11773;	;formula	C36H40N4O4S
chebi:107397				[4-(4-fluorophenyl)-1-piperazinyl]-(2-methyl-3-pyrazolyl)methanone		288.321	CN1C(=CC=N1)C(=O)N2CCN(CC2)C3=CC=C(C=C3)F	YZZCPCGURLBDPK-UHFFFAOYSA-N	C15H17FN4O	InChI=1S/C15H17FN4O/c1-18-14(6-7-17-18)15(21)20-10-8-19(9-11-20)13-4-2-12(16)3-5-13/h2-7H,8-11H2,1H3				lincs	LSM-18751;	;formula	C15H17FN4O
chebi:128028				[(8R,9R,10R)-6-(cyclopropylmethyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		UFBMXAGIJLNIBJ-KMDXXIMOSA-N	CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)CC4CC4	381.555	C24H35N3O	InChI=1S/C24H35N3O/c1-25(2)13-5-6-19-9-11-21(12-10-19)24-22-17-26(16-20-7-8-20)14-3-4-15-27(22)23(24)18-28/h9-12,20,22-24,28H,3-4,7-8,13-18H2,1-2H3/t22-,23-,24+/m0/s1				lincs	LSM-39584;	;formula	C24H35N3O
chebi:103670				4-chloro-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		XCNKIYRWXFRDDY-HTWFIQDWSA-N	C31H46ClN3O6S	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H](CCCCO1)C)[C@H](C)CO)C	InChI=1S/C31H46ClN3O6S/c1-6-16-34(5)20-30-22(2)19-35(23(3)21-36)31(37)28-18-26(33-42(38,39)27-13-10-25(32)11-14-27)12-15-29(28)41-24(4)9-7-8-17-40-30/h10-15,18,22-24,30,33,36H,6-9,16-17,19-21H2,1-5H3/t22-,23-,24+,30-/m1/s1	624.234		chebi:24995		lincs	LSM-15014;	;formula	C31H46ClN3O6S
chebi:106738		chebi:42515		(S)-famoxadone		(5S)-5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione	(S)-5-Methyl-5-(4-phenoxy-phenyl)-3-phenylamino-oxazolidine-2,4-dione	(-)-famoxadone	C22H18N2O4	N1(C([C@@](C2=CC=C(OC3=CC=CC=C3)C=C2)(C)OC1=O)=O)NC4=CC=CC=C4	PCCSBWNGDMYFCW-QFIPXVFZSA-N	(5S)-3-anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione	374.390	InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3/t22-/m0/s1	(S)-(-)-famoxadone		chebi:83250		cas	132584-12-4;	;pdbechem	FMX;	;formula	C22H18N2O4	374.390;	;beilstein	8433247;	;drugbank	DB07778;	;pmid	10843216;	;reaxys	8433247
chebi:80530				3beta,5beta-Ketotriol		2,22-Dideoxyecdysone	InChI=1S/C27H44O4/c1-17(7-6-11-24(2,3)30)19-10-14-27(31)21-16-23(29)22-15-18(28)8-12-25(22,4)20(21)9-13-26(19,27)5/h16-20,22,28,30-31H,6-15H2,1-5H3/t17-,18+,19-,20+,22+,25-,26-,27-/m1/s1	CRCTVUFFBCIURJ-DJHAZVFJSA-N	C27H44O4	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	432.63590				kegg	C16494;	;formula	C27H44O4
chebi:106632				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		VYMZHXXUXXOUBO-OGHNNQOOSA-N	399.507	C18H29N3O5S	InChI=1S/C18H29N3O5S/c1-12-9-19-13(2)11-26-16-8-14(20-27(5,23)24)6-7-15(16)18(22)21(3)10-17(12)25-4/h6-8,12-13,17,19-20H,9-11H2,1-5H3/t12-,13+,17+/m0/s1	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-17990;	;formula	C18H29N3O5S
chebi:86946				syringic acid acetate		240.20940	acetylsyringic acid	VEJHIZHVFWVWRQ-UHFFFAOYSA-N	4-(acetyloxy)-3,5-dimethoxybenzoic acid	4-acetoxy-3,5-dimethoxybenzoic acid	C11H12O6	InChI=1S/C11H12O6/c1-6(12)17-10-8(15-2)4-7(11(13)14)5-9(10)16-3/h4-5H,1-3H3,(H,13,14)	COc1cc(cc(OC)c1OC(C)=O)C(O)=O		chebi:47622	chebi:22723	chebi:51681		reaxys	2814631;	;formula	C11H12O6
chebi:71634				hydroxyversicolorone		JGXCLZAVTLWCBF-LXGOIASLSA-N	CC(=O)CC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12	(2S,3S)-2,4,6,8-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydroanthra[2,3-b]furan-5,10-dione	1'-hydroxyversicolorone	384.33620	InChI=1S/C20H16O8/c1-7(21)2-3-9-15-13(28-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3/t9-,20-/m0/s1	C20H16O8		chebi:25830	chebi:38131		metacyc	CPD-10168;	;cas	111975-78-1;	;pmid	15933021	15184162	22069531	12513978	19211038;	;formula	C20H16O8;	;reaxys	5313681
chebi:87374				propyl octanoate		propyl caprylate	IDHBLVYDNJDWNO-UHFFFAOYSA-N	propyl octanoate	CCCCCCCC(=O)OCCC	InChI=1S/C11H22O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h3-10H2,1-2H3	octanoic acid propyl ester	186.29120	C11H22O2		chebi:87657		cas	624-13-5;	;reaxys	1759126;	;formula	C11H22O2
chebi:118690				N-[(2R,3S,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(1-piperidinyl)propanamide		C22H35N3O5S	GOYHAEMMGZTJNJ-GIVPXCGWSA-N	InChI=1S/C22H35N3O5S/c26-17-21-20(24-22(27)12-16-25-14-5-2-6-15-25)10-9-18(30-21)11-13-23-31(28,29)19-7-3-1-4-8-19/h1,3-4,7-8,18,20-21,23,26H,2,5-6,9-17H2,(H,24,27)/t18-,20+,21+/m1/s1	C1CCN(CC1)CCC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3	453.597				lincs	LSM-30139;	;formula	C22H35N3O5S
chebi:32702				L-tryptophanate		203.21732	L-tryptophan anion	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p-1/t9-/m0/s1	L-tryptophanate	(2S)-2-amino-3-(1H-indol-3-yl)propanoate	QIVBCDIJIAJPQS-VIFPVBQESA-M	C11H11N2O2	N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O		chebi:59814	chebi:32727		beilstein	4144998;	;gmelin	331343;	;formula	C11H11N2O2
chebi:128530				LSM-40084		KLTTUROVXNDFDZ-SXLOBPIMSA-N	InChI=1S/C23H31N3O5/c1-25-13-11-17-9-10-19(29-3)20(31-17)15-30-22-16(14-24)6-4-7-18(22)23(28)26(2)12-5-8-21(25)27/h4,6-7,17,19-20H,5,8-13,15H2,1-3H3/t17-,19+,20-/m0/s1	C23H31N3O5	429.510	CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC		chebi:24995		lincs	LSM-40084;	;formula	C23H31N3O5
chebi:34846				metribuzin		4-amino-6-tert-butyl-3-(methylsulfanyl)-1,2,4-triazin-5(4H)-one	FOXFZRUHNHCZPX-UHFFFAOYSA-N	C8H14N4OS	214.28800	4-amino-6-tert-butyl-4,5-dihydro-3-methylthio-1,2,4-triazin-5-one	CSc1nnc(c(=O)n1N)C(C)(C)C	InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3		chebi:16385	chebi:3992		wikipedia	Metribuzin;	;pesticides	metribuzin;	;kegg	C14332;	;formula	C8H14N4OS;	;cas	21087-64-9;	;reaxys	746650;	;pmid	23139237	24328539	24631619
chebi:85141				(9Z)-12-(phosphonooxy)octadecenoate(3-)		CCCCCCC(C\\C=C/CCCCCCCC([O-])=O)OP([O-])([O-])=O	C18H32O6P	UJCSYVRPPFDKQR-XFXZXTDPSA-K	InChI=1S/C18H35O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H2,21,22,23)/p-3/b12-9-	375.41850	(9Z)-12-(phosphonatooxy)octadec-9-enoate	12-phosphonooxy-(9Z)-octadecenoate				pmid	12574510;	;formula	C18H32O6P
chebi:61493				(2Z,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioic acid		202.11830	C7H6O7	OC(=O)\\C=C(/C=C(\\O)C(O)=O)C(O)=O	(E,Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid	QWLUKZXOQAQUFQ-NAOWAUKJSA-N	(Z,E)-4-carboxy-2-hydroxyhexa-2,4-dienedioic acid	InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2+,4-1-	(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid		chebi:16321		formula	C7H6O7
chebi:36046				icosatetraenedioic acid		icosatetraenedioic acids		chebi:35692		formula	
chebi:50726				CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol		1022.19124	InChI=1S/C52H85N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h17-18,21-22,25-26,29-32,46-47,49-51,56-57H,11-16,19-20,23-24,27-28,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/b40-21+,41-22+,42-25+,43-26+,44-30+,45-31+/t46-,47+,49+,50+,51+/m0/s1	C52H85N3O13P2	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	CDP-2,3-digeranylgeranyl sn-G-1-P	5'-O-[{[{[(2S)-2,3-bis{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine	DCAZOLWWPLSROK-DXHGDTBASA-N				kegg	C18059;	;formula	C52H85N3O13P2
chebi:95206				(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(4-quinolinyl)methanol		C19H22N2O	C=C[C@@H]1CN2CCC1C[C@@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O	InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18-,19-/m1/s1	KMPWYEUPVWOPIM-ROKHWCPASA-N	294.391				lincs	LSM-6497;	;formula	C19H22N2O
chebi:93108				N-(1H-indol-5-yl)-2-thiophenecarboxamide		242.298	NATNBAQTCHTIFV-UHFFFAOYSA-N	C1=CSC(=C1)C(=O)NC2=CC3=C(C=C2)NC=C3	InChI=1S/C13H10N2OS/c16-13(12-2-1-7-17-12)15-10-3-4-11-9(8-10)5-6-14-11/h1-8,14H,(H,15,16)	C13H10N2OS				lincs	LSM-3411;	;formula	C13H10N2OS
chebi:113224				4-(1,3-dioxo-2-benzo[de]isoquinolinyl)butanoic acid [2-(2-acetylanilino)-2-oxoethyl] ester		458.464	C26H22N2O6	InChI=1S/C26H22N2O6/c1-16(29)18-9-2-3-12-21(18)27-22(30)15-34-23(31)13-6-14-28-25(32)19-10-4-7-17-8-5-11-20(24(17)19)26(28)33/h2-5,7-12H,6,13-15H2,1H3,(H,27,30)	CC(=O)C1=CC=CC=C1NC(=O)COC(=O)CCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O	GFWQGEIRHRWBLE-UHFFFAOYSA-N		chebi:76224		lincs	LSM-24635;	;formula	C26H22N2O6
chebi:62248				phenazine-1-carboxylate		C13H7N2O2	[O-]C(=O)c1cccc2nc3ccccc3nc12	223.20690	JGCSKOVQDXEQHI-UHFFFAOYSA-M	phenazine-1-carboxylate	phenazine-1-carboxylate(1-)	InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17)/p-1		chebi:35757		formula	C13H7N2O2
chebi:94817				4-[4-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-imidazol-5-yl]pyridine		CS(=O)(=O)C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F	C21H16FN3O2S	XEOVWJYINDYNSM-UHFFFAOYSA-N	InChI=1S/C21H16FN3O2S/c1-28(26,27)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)	393.436				lincs	LSM-6022;	;formula	C21H16FN3O2S
chebi:62254				GDP-alpha-D-glucose		GDP-glucose	Guanosine diphosphoglucose	(GDP-Glc)1	GDPG	605.34110	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O	GDP-alpha-D-glucose	guanosine 5'-[3-(alpha-D-glucopyranosyl) dihydrogen diphosphate]	InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11-,14-,15-/m1/s1	C16H25N5O16P2	MVMSCBBUIHUTGJ-LRJDVEEWSA-N	GDP-D-glucose	Guanosine 5'-(trihydrogen diphosphate), P'-alpha-D-glucopyranosyl ester	Guanosine diphosphate glucose		chebi:17383		kegg	G11108	C00394;	;hmdb	HMDB03351;	;formula	C16H25N5O16P2;	;cas	5750-57-2;	;reaxys	79012;	;pmid	5084789	17407275	4658992	25010571
chebi:16653		chebi:4000	chebi:14046	chebi:23458		cycloeucalenol		HUNLTIZKNQDZEI-PGFZVWMDSA-N	InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,25+,26+,27-,28+,29-,30+/m1/s1	[H][C@@]12CC[C@@]3([H])[C@]4(C)CC[C@H]([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]33C[C@]13CC[C@H](O)[C@H]2C	cycloeucalenol	4alpha,14-dimethyl-9beta,19-cyclo-5alpha-ergost-24(28)-en-3beta-ol	Cycloeucalenol	cycloleucalenol	C30H50O	426.71740	3beta,4alpha,5alpha-4,14-dimethyl-9,19-cycloergost-24(28)-en-3-ol		chebi:35348		cas	469-39-6;	;kegg	C02141;	;knapsack	C00007367;	;formula	C30H50O
chebi:65411				anolignan B		C18H18O2	266.33430	4-[3-(4-hydroxybenzyl)-2-methylidenebut-3-en-1-yl]phenol	InChI=1S/C18H18O2/c1-13(11-15-3-7-17(19)8-4-15)14(2)12-16-5-9-18(20)10-6-16/h3-10,19-20H,1-2,11-12H2	2,3-bis-(4-hydroxybenzyl)-1,3-butadiene	Oc1ccc(CC(=C)C(=C)Cc2ccc(O)cc2)cc1	VVKZAZVVUAFFGF-UHFFFAOYSA-N	4,4'-(2,3-bis(methylene)-1,4-butanediyl)bisphenol				cas	158081-98-2;	;pmid	16257162	17828718	9249982	7525878;	;formula	C18H18O2;	;reaxys	7812590
chebi:64815				[(R)-2,2,3-trimethyl-2-oxocyclopent-3-en-1-yl]acetate		[(1R)-2,2,3-trimethyl-2-oxocyclopent-3-en-1-yl]acetate	[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetate	C10H13O3	InChI=1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/p-1/t7-/m0/s1	CC1=CC(=O)[C@H](CC([O-])=O)C1(C)C	UJJNLVMCZZZXFW-ZETCQYMHSA-M	181.20840		chebi:19733		formula	C10H13O3
chebi:74549				1-linolenoyl-sn-glycero-3-phosphate(2-)		C21H35O7P	DVNZKWQUAXJYGB-LVTNFWOSSA-L	430.47220	InChI=1S/C21H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h3-4,6-7,9-10,20,22H,2,5,8,11-19H2,1H3,(H2,24,25,26)/p-2/b4-3-,7-6-,10-9-/t20-/m1/s1	1-(9Z,12Z,15Z)-octadecatrienoyl-sn-glycero-3-phosphate(2-)	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O	(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphate	1-(9Z,12Z,15Z)-octadecatrienoyl-sn-glycero-3-phosphate		chebi:57970		formula	C21H35O7P
chebi:105390				LSM-16753		C23H21ClN2O5	CC1=C(C(=O)OC2=CC(=C(C=C12)Cl)O)CC(=O)N3C[C@H]4C[C@@H](C3)C5=CC=CC(=O)N5C4	440.877	RAXNGZMLLUDZAC-KGLIPLIRSA-N	InChI=1S/C23H21ClN2O5/c1-12-15-6-17(24)19(27)8-20(15)31-23(30)16(12)7-22(29)25-9-13-5-14(11-25)18-3-2-4-21(28)26(18)10-13/h2-4,6,8,13-14,27H,5,7,9-11H2,1H3/t13-,14+/m1/s1				lincs	LSM-16753;	;formula	C23H21ClN2O5
chebi:15948		chebi:14541	chebi:6596	chebi:26367	chebi:43789		lycopene		536.87264	LYCOPENE	C40H56	OAIJSZIZWZSQBC-GYZMGTAESA-N	InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+	CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCC=C(C)C	all-trans-lycopene	Lycopene	psi,psi-carotene	lycopene	(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene				wikipedia	Lycopene;	;pdbechem	LYC;	;kegg	C05432;	;formula	C40H56;	;lipid_maps_instance	LMPR01070257;	;beilstein	1730097;	;metacyc	CPD1F-114;	;knapsack	C00000911;	;reaxys	1730097;	;cas	502-65-8;	;hmdb	HMDB03000;	;come	MOL000048;	;pmid	15341191	11117277	24397737
chebi:47910		chebi:8969	chebi:13794		S-substituted L-cysteine		C3H6NO2SR	N[C@@H](CS[*])C(O)=O	S-substituted L-cysteines	R-S-Cysteine	120.15000	S-Substituted L-cysteine		chebi:26834		kegg	C05726;	;formula	C3H6NO2SR
chebi:93261				LSM-3606		373.448	InChI=1S/C23H23N3O2/c1-14-8-4-5-9-15(14)13-25-21(27)19-12-17-16-10-6-7-11-18(16)24-20(17)23(2,3)26(19)22(25)28/h4-11,19,24H,12-13H2,1-3H3/t19-/m0/s1	C23H23N3O2	KGGSXZOAUKHWTH-IBGZPJMESA-N	CC1=CC=CC=C1CN2C(=O)[C@@H]3CC4=C(C(N3C2=O)(C)C)NC5=CC=CC=C45				lincs	LSM-3606;	;formula	C23H23N3O2
chebi:5537				granisetron		BRL 43694	Kevatril	312.40940	APF530	Sustol	1-methyl-N-(9-methyl-endo-9-azabicyclo(3.3.1)non-3-yl)-1H-indazole-3-carboxamide	Sancuso	MFWNKCLOYSRHCJ-BTTYYORXSA-N	granisetronum	APF 530	1-methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-1H-indazole-3-carboxamide	C18H24N4O	CN1[C@H]2CCC[C@@H]1C[C@@H](C2)NC(=O)c1nn(C)c2ccccc12	granisetron	InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12-,13+,14-		chebi:29347		wikipedia	Granisetron;	;pdbechem	CWB;	;kegg	D04370	C07023;	;hmdb	HMDB15026;	;formula	C18H24N4O;	;patent	EP200444	US4886808;	;cas	109889-09-0;	;drugbank	DB00889;	;pmid	1650335	22452942	2169778	2540014	24388937;	;reaxys	3655275
chebi:60381				alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc-4P-(1->6)-alpha-D-GlcNAc		C40H65N2O35P	1164.91030	Kdo(2->4)Kdo(2->4)Kdo(2->6)GlcNAc4P(1->6)GlcNAcol	InChI=1S/C40H65N2O35P/c1-11(46)41-21-27(56)24(53)19(70-33(21)58)9-68-34-22(42-12(2)47)28(57)32(77-78(65,66)67)20(71-34)10-69-38(35(59)60)4-17(25(54)30(74-38)15(50)7-44)73-40(37(63)64)5-18(26(55)31(76-40)16(51)8-45)72-39(36(61)62)3-13(48)23(52)29(75-39)14(49)6-43/h13-34,43-45,48-58H,3-10H2,1-2H3,(H,41,46)(H,42,47)(H,59,60)(H,61,62)(H,63,64)(H2,65,66,67)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34-,38-,39-,40-/m1/s1	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-1-alpha-D-glucopyranose	UAQWULMIRVNUIZ-HDORSMDSSA-N	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](OC[C@H]4O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]4O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO				pmid	20000757;	;formula	C40H65N2O35P
chebi:113931				N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		InChI=1S/C29H34N4O5/c1-19-16-33(20(2)18-34)29(36)25-13-23(22-7-9-24(37-4)10-8-22)15-31-28(25)38-26(19)17-32(3)27(35)12-21-6-5-11-30-14-21/h5-11,13-15,19-20,26,34H,12,16-18H2,1-4H3/t19-,20-,26-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@@H](C)CO	518.605	YLZPYRGVLPKCNQ-DYLHXGEVSA-N	C29H34N4O5				lincs	LSM-25363;	;formula	C29H34N4O5
chebi:24658				hydroxy-L-arginine		C6H14N4O3		chebi:24662		formula	C6H14N4O3
chebi:64117				(1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin		5-Methoxy-1-methyl-2-(n-propylamino)tetralin	233.34920	(1S,2R)-5-methoxy-1-methyl-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine	(+)-AJ 76	cis-(+)-5-methoxy-1-methyl-2-(propylamino)tetralin	C15H23NO	YGHLYBIUVOLKCV-SMDDNHRTSA-N	AJ 76	InChI=1S/C15H23NO/c1-4-10-16-14-9-8-13-12(11(14)2)6-5-7-15(13)17-3/h5-7,11,14,16H,4,8-10H2,1-3H3/t11-,14+/m0/s1	CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C	AJ-76				cas	85379-09-5;	;lincs	LSM-25635;	;pmid	3792447	9928899	3562484	9765337	2397740	2073922	8103459	2880302	1686769	3133239	2615920	1589564	8374772	1867840	8739839;	;formula	C15H23NO;	;reaxys	4745495
chebi:112546				1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea		IQZUEXURVFCKFC-FVJLSDCUSA-N	526.553	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@H](C)CO	C24H33F3N6O4	InChI=1S/C24H33F3N6O4/c1-16-12-32(17(2)14-34)22(35)8-5-9-33-20(11-28-30-33)15-37-21(16)13-31(3)23(36)29-19-7-4-6-18(10-19)24(25,26)27/h4,6-7,10-11,16-17,21,34H,5,8-9,12-15H2,1-3H3,(H,29,36)/t16-,17+,21-/m0/s1		chebi:24995		lincs	LSM-23956;	;formula	C24H33F3N6O4
chebi:55328				juniperic acid		Juniperic acid	272.42350	16-hydroxy-hexadecanoic acid	16-Hydroxypalmitic acid	16-OH 16:0	omega-Hydroxypalmitic acid	UGAGPNKCDRTDHP-UHFFFAOYSA-N	16-Hydroxyhexadecanoic acid	OCCCCCCCCCCCCCCCC(O)=O	16-hydroxyhexadecanoic acid	C16H32O3	InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)	16-hydroxypalmitic acid		chebi:15904	chebi:10615		cas	506-13-8;	;kegg	C18218;	;hmdb	HMDB06294;	;formula	C16H32O3;	;lipid_maps_instance	LMFA01050051;	;beilstein	1783998;	;pmid	16659124	5025632	16660004	21405069;	;reaxys	1783998
chebi:69377				hermannioside A		726.63270	quercetin 3-O-[alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside]-7-O-alpha-L-rhamnopyranoside	NVNDXAJMMOSZAJ-VJAYFQCDSA-N	InChI=1S/C32H38O19/c1-9-19(37)23(41)25(43)30(46-9)48-12-6-15(35)18-17(7-12)49-27(11-3-4-13(33)14(34)5-11)28(22(18)40)50-32-29(21(39)16(36)8-45-32)51-31-26(44)24(42)20(38)10(2)47-31/h3-7,9-10,16,19-21,23-26,29-39,41-44H,8H2,1-2H3/t9-,10-,16-,19-,20-,21-,23+,24+,25+,26+,29+,30-,31-,32-/m0/s1	C32H38O19	3-{[2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 6-deoxy-alpha-L-mannopyranoside	C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O		chebi:27848		reaxys	21897855;	;formula	C32H38O19;	;pmid	21861458
chebi:69369				3beta,6beta,23-trihydroxyolean-12-en-28-oic acid		C30H48O5	XRRLUGUSXUFEDF-NJMQRACMSA-N	488.69910	InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-21-26(3)10-9-22(33)27(4,17-31)23(26)20(32)16-29(21,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26+,27+,28+,29+,30-/m0/s1	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2C1)C(O)=O	3beta,6beta,23-trihydroxyolean-12-en-28-oic acid		chebi:35868		reaxys	10506694;	;formula	C30H48O5;	;pmid	21870831
chebi:127495				(4R,7R)-4-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		InChI=1S/C21H30N4O3/c1-15(2)10-18-13-28-14-19-12-25(24-23-19)9-8-17(21(26)22-18)11-16-4-6-20(27-3)7-5-16/h4-7,12,15,17-18H,8-11,13-14H2,1-3H3,(H,22,26)/t17-,18+/m0/s1	386.489	CC(C)C[C@@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2	XBRFMSFVCPUMGC-ZWKOTPCHSA-N	C21H30N4O3		chebi:24995		lincs	LSM-39053;	;formula	C21H30N4O3
chebi:77230				(8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoate		C26:5(omega-6)(1-)	(8Z,11Z,14Z,17Z,20Z)-hexacosa-8,11,14,17,20-pentaenoate	(8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoate	385.60310	InChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-25H2,1H3,(H,27,28)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18-	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC([O-])=O	all-cis-hexacosa-8,11,14,17,20-pentaenoate	C26H41O2	RDRLIOJIWJTIIV-WMPRHZDHSA-M		chebi:76567	chebi:58950		formula	C26H41O2
chebi:85851				phosphatidylcholine 40:8		GPCho(40:8)	phosphatidylcholine(40:8)	C48H80NO8P	830.1245	PC(40:8)	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PC 40:8		chebi:57643		formula	C48H80NO8P
chebi:122763				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		474.618	C24H34N4O4S	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=NC=CS3)C)OC)C	InChI=1S/C24H34N4O4S/c1-6-22(29)26-18-7-8-19-20(11-18)32-15-17(3)28(14-23-25-9-10-33-23)12-16(2)21(31-5)13-27(4)24(19)30/h7-11,16-17,21H,6,12-15H2,1-5H3,(H,26,29)/t16-,17+,21+/m1/s1	AIGQWRJTRGZNLS-WWMYMODYSA-N		chebi:24995		lincs	LSM-34206;	;formula	C24H34N4O4S
chebi:80397				2,6,7,4'-tetrahydroxyisoflavanone		CHAPEFQUHPSDAL-UHFFFAOYSA-N	InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)13-14(19)9-5-10(17)11(18)6-12(9)21-15(13)20/h1-6,13,15-18,20H	C15H12O6	288.25220	OC1Oc2cc(O)c(O)cc2C(=O)C1c1ccc(O)cc1	2,6,7-trihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one		chebi:72739		kegg	C16233;	;formula	C15H12O6
chebi:33859		chebi:2830	chebi:13821	chebi:13817		aromatic carboxylic acid		aromatic carboxylic acids		chebi:33575		formula	
chebi:28281		chebi:20600	chebi:2088		5-methoxyindole-3-acetic acid		COCNDHOPIHDTHK-UHFFFAOYSA-N	5-Methoxyindol-3-ylacetate	2-(5-methoxy-1H-indol-3-yl)acetic acid	5-methoxyindoleacetate	2-(5-methoxy-1H-indol-3-yl)ethanoic acid	205.210	5-Methoxyindole-3-acetic acid	5-Methoxyindol-3-ylacetic acid	Methoxyindoleacetate	InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)	5-Methoxyindole-3-acetate	Methoxyindoleacetic acid	5-Methoxyindoleacetic acid	C11H11NO3	COc1ccc2[nH]cc(CC(O)=O)c2c1	5-Methoxyindoleacetate		chebi:24803		cas	608-07-1;	;kegg	C05660;	;hmdb	HMDB04096;	;pmid	12908946	2580458	2446428;	;formula	C11H11NO3
chebi:92872				N-[(2R)-4-chloro-3-oxo-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide		351.849	InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m1/s1	CC1=CC=C(C=C1)S(=O)(=O)N[C@H](CC2=CC=CC=C2)C(=O)CCl	C17H18ClNO3S	MQUQNUAYKLCRME-MRXNPFEDSA-N		chebi:35358		lincs	LSM-3105;	;formula	C17H18ClNO3S
chebi:126523				1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		InChI=1S/C33H37F3N4O6/c1-20-15-40(21(2)18-41)31(42)13-23-12-25(37-32(43)38-26-9-11-28-29(14-26)45-19-44-28)8-10-27(23)46-30(20)17-39(3)16-22-4-6-24(7-5-22)33(34,35)36/h4-12,14,20-21,30,41H,13,15-19H2,1-3H3,(H2,37,38,43)/t20-,21+,30+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CN(C)CC5=CC=C(C=C5)C(F)(F)F)[C@@H](C)CO	UEDLRIRBQUSIHX-QPPRZBLKSA-N	642.667	C33H37F3N4O6				lincs	LSM-38087;	;formula	C33H37F3N4O6
chebi:89260				DG(18:3(9Z,12Z,15Z)/18:1(11Z)/0:0)		Diacylglycerol(36:4)	DAG(18:3w3/18:1w7)	IXUYFSXMHHYRHP-IPEYFSJXSA-N	(2S)-3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	DG(36:4)	Diacylglycerol(18:3w3/18:1w7)	C39H68O5	Diacylglycerol	DG(18:3/18:1)	DAG(18:3/18:1)	Diglyceride	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,37,40H,3-4,6,8-10,12,15,18,20-36H2,1-2H3/b7-5-,13-11-,16-14-,19-17-/t37-/m0/s1	616.956	DG(18:3w3/18:1w7)	DAG(36:4)	1-a-Linolenoyl-2-vaccenoyl-sn-glycerol	Diacylglycerol(18:3n3/18:1n7)	Diacylglycerol(18:3/18:1)	DG(18:3n3/18:1n7)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])O	1-alpha-Linolenoyl-2-vaccenoyl-sn-glycerol	DAG(18:3n3/18:1n7)		chebi:18035		hmdb	HMDB07304;	;pmid	20671299;	;formula	C39H68O5
chebi:27891		chebi:8974	chebi:22075		S-sulfo-L-cysteine		3-(sulfosulfanyl)-L-alanine	Cysteinyl-S-sulfonate	NOKPBJYHPHHWAN-REOHCLBHSA-N	Cysteine-S-sulfonate	S-Sulfo-L-cysteine	201.22100	Cysteine-S-sulfate	S-sulfocysteine	L-Cysteine hydrogen sulfate	C3H7NO5S2	InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1	S-Sulphocysteine	Cysteinyl-S-sulfonic acid	L-cysteine S-sulfate	N[C@@H](CSS(O)(=O)=O)C(O)=O	S-sulpho-L-cysteine	S-Sulfocysteine		chebi:47910		pdbechem	CSU;	;kegg	C05824;	;formula	C3H7NO5S2;	;cas	1637-71-4;	;pmid	20179139	962465	24285094	23392866	23430915;	;reaxys	1726832
chebi:59971				GDP-D-glycero-alpha-D-manno-heptose(2-)		633.35120	HRUXIQZFNLQZQA-LNASZZQASA-L	GDP-D-glycero-alpha-D-manno-heptose	InChI=1S/C17H27N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H,31,32)(H,33,34)(H3,18,20,21,30)/p-2/t4-,5-,7-,8+,9+,10-,11+,12-,15-,16-/m1/s1	C17H25N5O17P2	guanosine 5'-[3-(D-glycero-alpha-D-manno-heptopyranosyl) diphosphate]	[H][C@@]1(O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO				formula	C17H25N5O17P2
chebi:118902				3,5-dichloro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]ethyl]benzamide		C22H25Cl2N3O4	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NC(=O)CC3=CC=CC=N3	InChI=1S/C22H25Cl2N3O4/c23-15-9-14(10-16(24)11-15)22(30)26-8-6-18-4-5-19(20(13-28)31-18)27-21(29)12-17-3-1-2-7-25-17/h1-3,7,9-11,18-20,28H,4-6,8,12-13H2,(H,26,30)(H,27,29)/t18-,19+,20+/m1/s1	KCRDNBZRFZAOKR-AABGKKOBSA-N	466.358				lincs	LSM-30351;	;formula	C22H25Cl2N3O4
chebi:40036		chebi:1448	chebi:40029		amitrole		3-amino-s-triazole	C2H4N4	KLSJWNVTNUYHDU-UHFFFAOYSA-N	InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)	Amitrole	84.080	1H-1,2,4-triazol-3-amine	3-Amino-1,2,4-triazole	3-AT	1H-1,2,4-triazol-3-ylamine	2-Amino-1,3,4-triazole	Aminotriazole	N1N=C(N=C1)N				wikipedia	Amitrole;	;lincs	LSM-4595;	;kegg	C11261;	;formula	C2H4N4	84.080;	;cas	61-82-5;	;patent	WO2007147209	AU2012202062;	;pdbechem	3TR;	;pmid	25820916	7986209	7546330	17549540	11673067;	;pesticides	amitrole;	;gmelin	200706;	;metacyc	CPD0-1491;	;beilstein	107687;	;reaxys	107687
chebi:68914				(16alpha,20R)-20,24-epoxy-2,16-dihydroxy-25,26,27-trinorcucurbita-1,5,23-triene-3,11,22-trione 2-O-beta-Dglucopyranoside		616.69590	C33H44O11	(4R,9beta,16alpha)-16-hydroxy-9,10,14-trimethyl-1,11,22-trioxo-20,24-epoxy-4,9-cyclo-9,10-secochola-2,5,23-trien-2-yl beta-D-glucopyranoside	WBITZIQWEJYFNO-GSNQANGESA-N	C[C@@]1(OC=CC1=O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	InChI=1S/C33H44O11/c1-29(2)15-7-8-20-30(3)12-17(35)26(33(6)21(36)9-10-42-33)31(30,4)13-22(37)32(20,5)16(15)11-18(27(29)41)43-28-25(40)24(39)23(38)19(14-34)44-28/h7,9-11,16-17,19-20,23-26,28,34-35,38-40H,8,12-14H2,1-6H3/t16-,17-,19-,20+,23-,24+,25-,26+,28-,30+,31-,32+,33+/m1/s1		chebi:22798		reaxys	22123600;	;formula	C33H44O11;	;pmid	22044245
chebi:70955				N-octacosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		InChI=1S/C50H103N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-36-39-42-49(54)51-47(45-59-60(56,57)58-44-43-52(4,5)6)50(55)48(53)41-38-35-32-30-29-31-34-37-40-46(2)3/h46-48,50,53,55H,7-45H2,1-6H3,(H-,51,54,56,57)/t47-,48+,50-/m0/s1	4-hydroxy-15-methyl-N-octacosanoylhexadecasphinganine-1-phosphocholine	C50H103N2O7P	875.33580	PGHYEQDODATLLZ-ITVUJDHZSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C		chebi:70968	chebi:70776		formula	C50H103N2O7P
chebi:51840				chloroketone		chloroketones		chebi:51838		formula	
chebi:31253				Barnidipine hydrochloride		C27H29N3O6.HCl	Barnidipine hydrochloride				kegg	D01104;	;formula	C27H29N3O6.HCl
chebi:62471				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp		alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose	(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C32H55NO25/c1-7-14(39)18(43)22(47)30(50-7)58-27-19(44)15(40)9(3-34)53-32(27)56-24-12(6-37)54-29(13(17(24)42)33-8(2)38)57-26-16(41)10(4-35)52-31(23(26)48)55-25-11(5-36)51-28(49)21(46)20(25)45/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18+,19-,20+,21+,22-,23+,24+,25+,26-,27+,28?,29-,30-,31-,32-/m0/s1	Fucalpha1->2Galbeta1->4GlcNAcbeta1->3Galbeta1->4Glc	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	C32H55NO25	FAHLTYBIBGVGRR-LZAWRHSASA-N	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	853.77080				kegg	G12291;	;reaxys	10640104;	;formula	C32H55NO25;	;pmid	16477664	3944091
chebi:28095		chebi:19449	chebi:997		2-amino-3-oxoadipic acid		HXWZRYKURKEOSO-UHFFFAOYSA-N	2-Amino-3-oxohexanedioic acid	2-amino-3-oxohexanedioic acid	2-amino-3-oxo-hexanedioic acid	C6H9NO5	NC(C(O)=O)C(=O)CCC(O)=O	InChI=1S/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2,7H2,(H,9,10)(H,11,12)	175.13940	2-Amino-3-oxoadipate		chebi:36164	chebi:36145		kegg	C05520;	;formula	C6H9NO5;	;lipid_maps_instance	LMFA01100036
chebi:94768				4-methyl-N1-(3-phenylpropyl)benzene-1,2-diamine		CC1=CC(=C(C=C1)NCCCC2=CC=CC=C2)N	C16H20N2	240.344	InChI=1S/C16H20N2/c1-13-9-10-16(15(17)12-13)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11,17H2,1H3	YMFNPBSZFWXMAD-UHFFFAOYSA-N				lincs	LSM-5897;	;formula	C16H20N2
chebi:93146				2-(2,4-dimethylphenyl)-6-fluoro-1,2-benzothiazol-3-one		C15H12FNOS	InChI=1S/C15H12FNOS/c1-9-3-6-13(10(2)7-9)17-15(18)12-5-4-11(16)8-14(12)19-17/h3-8H,1-2H3	CC1=CC(=C(C=C1)N2C(=O)C3=C(S2)C=C(C=C3)F)C	273.327	PEEASZPWHCZXFN-UHFFFAOYSA-N				lincs	LSM-3459;	;formula	C15H12FNOS
chebi:71945				beta-NeupNAc-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		beta-NeuNAc-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc	RPSBVJXBTXEJJG-BOTDAAFFSA-N	[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	Neu5Acb2-6Galbeta1-4GlcNAcbeta	674.60300	Neu5Acb2-6Galb1-4GlcNAcb	C25H42N2O19	InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25-/m0/s1	beta-N-acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine	5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	Neu5Acbeta2-6Galbeta1-4GlcNAcbeta				pmid	19443021	25568069;	;formula	C25H42N2O19
chebi:27396		chebi:19953	chebi:1443		3-Acetyl-6-methoxybenzaldehyde		3-acetyl-6-methoxybenzaldehyde	178.185	WGQVKYPDHREEJU-UHFFFAOYSA-N	COc1ccc(cc1C=O)C(C)=O	InChI=1S/C10H10O3/c1-7(12)8-3-4-10(13-2)9(5-8)6-11/h3-6H,1-2H3	C10H10O3	3-Acetyl-6-methoxybenzaldehyde		chebi:22698		cas	531-99-7;	;kegg	C10667;	;knapsack	C00000171;	;formula	C10H10O3
chebi:114002				N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		535.632	InChI=1S/C30H37N3O6/c1-20-17-33(21(2)19-34)30(36)26-15-23(9-8-22-6-5-7-25(14-22)37-4)16-31-28(26)39-27(20)18-32(3)29(35)24-10-12-38-13-11-24/h5-7,14-16,20-21,24,27,34H,10-13,17-19H2,1-4H3/t20-,21-,27-/m1/s1	C30H37N3O6	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	QMNGWUQFDFUPIZ-LGVUCKNBSA-N		chebi:51683		lincs	LSM-25434;	;formula	C30H37N3O6
chebi:110247				2-[(1S,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		SQCXDLWHKVIWRB-IXQFDHPPSA-N	556.605	C28H29FN2O7S	COC1=CC=C(C=C1)CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	InChI=1S/C28H29FN2O7S/c1-36-20-7-2-17(3-8-20)15-30-27(33)14-21-13-24-23-12-19(6-11-25(23)38-28(24)26(16-32)37-21)31-39(34,35)22-9-4-18(29)5-10-22/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24-,26-,28+/m0/s1		chebi:35358		lincs	LSM-21696;	;formula	C28H29FN2O7S
chebi:116827				LSM-28278		C13H11NOS	DPKIUHXJZFUQLC-UHFFFAOYSA-N	229.299	C1CSC2=CC=CC3=C2C(=CC=C3)NC1=O	InChI=1S/C13H11NOS/c15-12-7-8-16-11-6-2-4-9-3-1-5-10(14-12)13(9)11/h1-6H,7-8H2,(H,14,15)				lincs	LSM-28278;	;formula	C13H11NOS
chebi:82753				1-oleoyl-sn-glycero-3-phospho-D-myo-inositol		PI(18:1(9Z)/0:0)	UGDOFRYHDCDVHD-FRWBGTIISA-N	1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	1-Oleoylglycerophosphoinositol	1-(9Z)-octadecenoyl-sn-glycero-3-phospho-D-myo-inositol	PI(18:1/0:0)	598.66040	C27H51O12P	InChI=1S/C27H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h9-10,20,22-28,30-34H,2-8,11-19H2,1H3,(H,35,36)/b10-9-/t20-,22-,23-,24+,25-,26-,27-/m1/s1	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O		chebi:64930		hmdb	HMDB61693;	;reaxys	24186469;	;formula	C27H51O12P;	;lipid_maps_instance	LMGP06050005
chebi:121284				1,7,7-trimethyl-4-[(2-methyl-2,3-dihydroindol-1-yl)-oxomethyl]-2-bicyclo[2.2.1]heptanone		311.419	C20H25NO2	InChI=1S/C20H25NO2/c1-13-11-14-7-5-6-8-15(14)21(13)17(23)20-10-9-19(4,16(22)12-20)18(20,2)3/h5-8,13H,9-12H2,1-4H3	UCCZEJKEPKONPP-UHFFFAOYSA-N	CC1CC2=CC=CC=C2N1C(=O)C34CCC(C3(C)C)(C(=O)C4)C				lincs	LSM-32727;	;formula	C20H25NO2
chebi:20392				4-hydroxyproline		131.12990	OC1CNC(C1)C(O)=O	4Hyp	InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)	C5H9NO3	4-hydroxyproline	PMMYEEVYMWASQN-UHFFFAOYSA-N		chebi:86499		wikipedia	Hydroxyproline;	;pmid	24563386	21988268	24695516	436278;	;formula	C5H9NO3
chebi:80154				3,4,3',4'-Tetrahydrospirilloxanthin		LCTIOHZQWXQPIB-VYCPWLLESA-N	600.95640	C42H64O2	COC(C)(C)CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCCC(C)(C)OC	InChI=1S/C42H64O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-18,21-30H,19-20,31-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+				kegg	C15888;	;knapsack	C00022898;	;formula	C42H64O2
chebi:21948				O-beta-D-glucosyldihydrozeatin		O-beta-glucosyldihydrozeatin		chebi:22798		formula	
chebi:105122				N-[1-(2-furanyl)-3-oxo-3-(1-pyrrolidinyl)prop-1-en-2-yl]-2-thiophenecarboxamide		C1CCN(C1)C(=O)C(=CC2=CC=CO2)NC(=O)C3=CC=CS3	PWTGIJPJCGHWIT-UHFFFAOYSA-N	C16H16N2O3S	316.377	InChI=1S/C16H16N2O3S/c19-15(14-6-4-10-22-14)17-13(11-12-5-3-9-21-12)16(20)18-7-1-2-8-18/h3-6,9-11H,1-2,7-8H2,(H,17,19)		chebi:51569		lincs	LSM-16485;	;formula	C16H16N2O3S
chebi:76484				(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA(4-)		C38:5(omega-3)-CoA(4-)	(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-coenzyme A(4-)	(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA	1300.41700	RERZAECWBHIRBM-YGXFSRDHSA-J	C59H96N7O17P3S	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C59H100N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,46-48,52-54,58,69-70H,4,7,10,13,16,19-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1		chebi:77330		formula	C59H96N7O17P3S
chebi:102520				N-[(5S,6R,9S)-8-[(4-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C28H38FN3O4	499.618	InChI=1S/C28H38FN3O4/c1-6-7-27(33)30-23-12-13-24-25(14-23)36-18-20(3)32(16-21-8-10-22(29)11-9-21)15-19(2)26(35-5)17-31(4)28(24)34/h8-14,19-20,26H,6-7,15-18H2,1-5H3,(H,30,33)/t19-,20+,26-/m1/s1	KMKGAVOVEHQLPH-BVFVYWQFSA-N	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CC=C(C=C3)F)C)OC)C		chebi:24995		lincs	LSM-13868;	;formula	C28H38FN3O4
chebi:107147				N-[(2-methoxyphenyl)methylideneamino]-4-[(2-oxo-1-benzo[cd]indolyl)methyl]benzamide		435.475	XXHKWVKVYRKBJP-UHFFFAOYSA-N	COC1=CC=CC=C1C=NNC(=O)C2=CC=C(C=C2)CN3C4=CC=CC5=C4C(=CC=C5)C3=O	C27H21N3O3	InChI=1S/C27H21N3O3/c1-33-24-11-3-2-6-21(24)16-28-29-26(31)20-14-12-18(13-15-20)17-30-23-10-5-8-19-7-4-9-22(25(19)23)27(30)32/h2-16H,17H2,1H3,(H,29,31)				lincs	LSM-18501;	;formula	C27H21N3O3
chebi:111003				N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		VTJNXDUZLOWMHH-KRHPZPPWSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C	531.728	InChI=1S/C30H49N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23-,28+/m1/s1	C30H49N3O5		chebi:24995		lincs	LSM-22447;	;formula	C30H49N3O5
chebi:112044				2-methoxy-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		YLSSHOUFIJNTGO-UZINWLIJSA-N	InChI=1S/C28H39N3O5/c1-20-16-31(14-13-22-9-7-6-8-10-22)21(2)18-36-25-12-11-23(29-27(32)19-34-4)15-24(25)28(33)30(3)17-26(20)35-5/h6-12,15,20-21,26H,13-14,16-19H2,1-5H3,(H,29,32)/t20-,21+,26-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3	C28H39N3O5	497.627		chebi:24995		lincs	LSM-23457;	;formula	C28H39N3O5
chebi:17614		chebi:2099	chebi:20613	chebi:12147		5-methyltetrahydropteroyltri-L-glutamic acid		HVRNKDVLFAVCJF-VJANTYMQSA-N	N-{[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid	717.68412	C30H39N9O12	5-Methyltetrahydropteroyltri-L-glutamate	CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12	InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/t16-,17-,18-,19-/m0/s1				kegg	C04489;	;formula	C30H39N9O12
chebi:46050		chebi:30271	chebi:46049		docosane		InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3	C22H46	CCCCCCCCCCCCCCCCCCCCCC	310.60064	CH3-[CH2]20-CH3	docosane	n-docosane	Dokosan	HOWGUJZVBDQJKV-UHFFFAOYSA-N		chebi:83563		beilstein	1702206;	;pdbechem	TWT;	;formula	310.60064	C22H46;	;cas	629-97-0;	;pmid	12620357;	;knapsack	C00035592;	;reaxys	1702206
chebi:132087				15(S)-HEPE(1-)		15S-HEPE(1-)	C20H29O3	(5Z,8Z,11Z,13E,15S,17Z)-15-hydroxyicosa-5,8,11,13,17-pentaenoate	WLKCSMCLEKGITB-DBVSHIMFSA-M	(15S)-hydroxy-(5Z,8Z,11Z,13E,17Z)-eicosapentaenoate	InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1	C(\\CC)=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O	(15S)-hydroxy-(5Z,8Z,11Z,13E,17Z)-icosapentaenoate	317.443		chebi:57560	chebi:131874		pmid	21206090;	;formula	C20H29O3
chebi:121982				1',3'-dimethylspiro[1H-indole-3,8'-7,9-dihydropurine]-2,2',6'-trione		InChI=1S/C14H13N5O3/c1-18-10-9(11(20)19(2)13(18)22)16-14(17-10)7-5-3-4-6-8(7)15-12(14)21/h3-6,16-17H,1-2H3,(H,15,21)	CN1C2=C(C(=O)N(C1=O)C)NC3(N2)C4=CC=CC=C4NC3=O	299.285	GWLRDSXEAJOUHI-UHFFFAOYSA-N	C14H13N5O3				lincs	LSM-33425;	;formula	C14H13N5O3
chebi:82928				1-palmitoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-)		C41H67O8P	NXXSEGVRTTVEEI-QPKMWZFCSA-L	(2R)-3-(hexadecanoyloxy)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propyl phosphate	1-palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphate(2-)	718.94070	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	InChI=1S/C41H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,39H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3,(H2,44,45,46)/p-2/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t39-/m1/s1	1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphate		chebi:58608		pmid	20231281;	;formula	C41H67O8P
chebi:90525				4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-5-O-phosphono-D-ribitol		2-O-(N-acetyl-beta-D-glucosaminyl)ribitol 1-phosphate	beta-D-GlcNAc-(1->4)-D-Rib5P-ol	C13H26NO13P	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@@H]([C@H]([C@H](CO)O)O)COP(=O)(O)O	4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-5-O-phosphono-D-ribitol	VRKCYAMLHZHZPR-BXGOZMQFSA-N	beta-D-GlcpNAc-(1->4)-D-Rib5P-ol	435.319	InChI=1S/C13H26NO13P/c1-5(17)14-9-12(21)11(20)7(3-16)26-13(9)27-8(4-25-28(22,23)24)10(19)6(18)2-15/h6-13,15-16,18-21H,2-4H2,1H3,(H,14,17)(H2,22,23,24)/t6-,7+,8+,9+,10-,11+,12+,13-/m0/s1	4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-5-O-phosphono-D-ribitol				pdbechem	57S;	;pmid	6184159	26536114;	;formula	C13H26NO13P
chebi:15633		chebi:20768	chebi:42000	chebi:12245	chebi:14150	chebi:4564		dihydrofolic acid		7,8-Dihydrofolic acid	443.41330	N-(4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid	7,8-Dihydropteroylglutamate	N-(7,8-dihydropteroyl)-L-glutamic acid	OZRNSSUDZOLUSN-LBPRGKRZSA-N	7,8-Dihydrofolate	C19H21N7O6	Dihydrofolate	Dihydrofolic acid	InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1	Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(=O)[nH]1		chebi:23743		cas	4033-27-6;	;drugbank	DB02015;	;kegg	C00415;	;knapsack	C00007248;	;formula	C19H21N7O6
chebi:34034				tert-butyl benzoate		trimethylcarbinol benzoate	InChI=1S/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3	178.22770	LYDRKKWPKKEMNZ-UHFFFAOYSA-N	benzoic acid 1,1-dimethylethyl ester	1,1-Dimethylethyl benzoate	CC(C)(C)OC(=O)c1ccccc1	C11H14O2	tert-Butyl benzoate	benzoic acid tert-butyl ester	tert-butyl benzoate		chebi:36054		beilstein	2042392;	;kegg	C14709;	;formula	C11H14O2;	;cas	774-65-2;	;patent	FR2922449;	;pmid	18816103;	;reaxys	2042392
chebi:57610				N(alpha),N(alpha)-dimethyl-L-histidine zwitterion		183.20770	C8H13N3O2	InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1	IMOBSLOLPCWZKQ-ZETCQYMHSA-N	N(alpha),N(alpha)-dimethyl-L-histidine	(2S)-2-(dimethylazaniumyl)-3-(1H-imidazol-4-yl)propanoate	C[NH+](C)[C@@H](Cc1c[nH]cn1)C([O-])=O				metacyc	NALPHANALPHA-DIMETHYL-L-HISTIDINE;	;formula	C8H13N3O2
chebi:83675				10-PAHSA(1-)		10-(hexadecanoyloxy)octadecanoate	10-(palmitoyloxy)stearate	10-(palmitoyloxy)octadecanoate	InChI=1S/C34H66O4/c1-3-5-7-9-11-12-13-14-15-16-17-23-27-31-34(37)38-32(28-24-20-10-8-6-4-2)29-25-21-18-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)/p-1	UVHRDGWHIDFWID-UHFFFAOYSA-M	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCC([O-])=O	palmitoyl-10-hydroxystearate ester(1-)	hexadecanoyl-10-hydroxyoctadecanoate ester	C34H65O4	537.87800		chebi:57560		pmid	25303528;	;formula	C34H65O4
chebi:105735				2-bromo-4-chloro-6-[[4-(4-morpholinyl)anilino]methylidene]-1-cyclohexa-2,4-dienone		395.678	C1COCCN1C2=CC=C(C=C2)NC=C3C=C(C=C(C3=O)Br)Cl	C17H16BrClN2O2	UJEBKZGXLNJTJU-UHFFFAOYSA-N	InChI=1S/C17H16BrClN2O2/c18-16-10-13(19)9-12(17(16)22)11-20-14-1-3-15(4-2-14)21-5-7-23-8-6-21/h1-4,9-11,20H,5-8H2				lincs	LSM-17097;	;formula	C17H16BrClN2O2
chebi:99303				LSM-10682		IEBNCDQMHLDDBS-IPVFLDMMSA-N	InChI=1S/C28H39N3O4/c1-20-16-31(21(2)18-32)28(34)25-13-9-8-12-24(25)23-11-7-6-10-22(23)19-35-26(20)17-30(5)27(33)14-15-29(3)4/h6-13,20-21,26,32H,14-19H2,1-5H3/t20-,21-,26-/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)CCN(C)C)[C@H](C)CO	C28H39N3O4	481.628				lincs	LSM-10682;	;formula	C28H39N3O4
chebi:105841				6-chloro-7-hydroxy-4-(4-morpholinylmethyl)-1-benzopyran-2-one		C1COCCN1CC2=CC(=O)OC3=CC(=C(C=C23)Cl)O	295.719	QXDWZJZGAMNXCI-UHFFFAOYSA-N	InChI=1S/C14H14ClNO4/c15-11-6-10-9(8-16-1-3-19-4-2-16)5-14(18)20-13(10)7-12(11)17/h5-7,17H,1-4,8H2	C14H14ClNO4				lincs	LSM-17202;	;formula	C14H14ClNO4
chebi:75331				benzotriazole		benzisotriazole	QRUDEWIWKLJBPS-UHFFFAOYSA-N	c1ccc2[nH]nnc2c1	1,2,-aminozophenylene	BTA	InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)	benzene azimide	C6H5N3	azimidobenzene	119.12400	2,3-diazaindole	1H-benzotriazole	1,2,3-triaza-1H-indene	aziminobenzene				wikipedia	Benzotriazole;	;pdbechem	0CT;	;formula	C6H5N3;	;cas	95-14-7;	;pmid	23652707	23923790;	;reaxys	112133
chebi:120258				2-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[[1-oxo-2-(2-pyridinyl)ethyl]amino]ethyl]-3-oxanyl]benzamide		CUFNDCCMTGJSBI-AHRSYUTCSA-N	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)CC2=CC=CC=N2)CO)NC(=O)C3=CC=CC=C3F	415.459	InChI=1S/C22H26FN3O4/c23-18-7-2-1-6-17(18)22(29)26-19-9-8-16(30-20(19)14-27)10-12-25-21(28)13-15-5-3-4-11-24-15/h1-7,11,16,19-20,27H,8-10,12-14H2,(H,25,28)(H,26,29)/t16-,19-,20+/m1/s1	C22H26FN3O4				lincs	LSM-31701;	;formula	C22H26FN3O4
chebi:114886				1-(3-acetylphenyl)-3-(2-pyridinylmethyl)urea		WXIJTGKVEDWXOD-UHFFFAOYSA-N	InChI=1S/C15H15N3O2/c1-11(19)12-5-4-7-13(9-12)18-15(20)17-10-14-6-2-3-8-16-14/h2-9H,10H2,1H3,(H2,17,18,20)	C15H15N3O2	CC(=O)C1=CC(=CC=C1)NC(=O)NCC2=CC=CC=N2	269.299		chebi:76224		lincs	LSM-26348;	;formula	C15H15N3O2
chebi:96076				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)N=N2)[C@H](C)CO	PJEXWGOYWCOKCP-UMEGOILYSA-N	InChI=1S/C26H36N6O3/c1-19-13-32(20(2)17-33)26(34)7-5-11-31-15-23(28-29-31)18-35-25(19)16-30(3)14-21-8-9-22-6-4-10-27-24(22)12-21/h4,6,8-10,12,15,19-20,25,33H,5,7,11,13-14,16-18H2,1-3H3/t19-,20-,25-/m1/s1	C26H36N6O3	480.603		chebi:24995		lincs	LSM-7455;	;formula	C26H36N6O3
chebi:126234				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide		InChI=1S/C26H39N3O6S2/c1-18-16-29(19(2)17-30)26(31)22-14-21(28-37(32,33)25-9-7-13-36-25)10-11-23(22)35-20(3)8-5-6-12-34-24(18)15-27-4/h7,9-11,13-14,18-20,24,27-28,30H,5-6,8,12,15-17H2,1-4H3/t18-,19+,20-,24-/m0/s1	553.738	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CNC	HTMJKWITGYZJOG-VKDGWMQASA-N	C26H39N3O6S2		chebi:24995		lincs	LSM-37801;	;formula	C26H39N3O6S2
chebi:36677				benzo[de]isoquinoline		C12H9N	benzo[de]isoquinoline				formula	C12H9N
chebi:73633				Phe-Asn		N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(O)=O	InChI=1S/C13H17N3O4/c14-9(6-8-4-2-1-3-5-8)12(18)16-10(13(19)20)7-11(15)17/h1-5,9-10H,6-7,14H2,(H2,15,17)(H,16,18)(H,19,20)/t9-,10-/m0/s1	BXNGIHFNNNSEOS-UWVGGRQHSA-N	L-Phe-L-Asn	279.29180	L-phenylalanyl-L-asparagine	C13H17N3O4	FN	F-N		chebi:46761		hmdb	HMDB28990;	;reaxys	15127311;	;formula	C13H17N3O4
chebi:115995				N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C25H35N3O5S/c1-17-7-10-21(11-8-17)34(30,31)26-20-9-12-22-23(13-20)33-16-19(3)27(4)14-18(2)24(32-6)15-28(5)25(22)29/h7-13,18-19,24,26H,14-16H2,1-6H3/t18-,19+,24+/m1/s1	489.630	C25H35N3O5S	GCVUEFRAKHDCHL-IMWIBFENSA-N		chebi:24995		lincs	LSM-27451;	;formula	C25H35N3O5S
chebi:117992				2-[(2R,3R,6S)-3-[[(4-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide		InChI=1S/C21H29FN4O4/c22-15-3-5-16(6-4-15)24-21(29)25-18-8-7-17(30-19(18)14-27)13-20(28)23-9-12-26-10-1-2-11-26/h3-8,17-19,27H,1-2,9-14H2,(H,23,28)(H2,24,25,29)/t17-,18-,19+/m1/s1	C1CCN(C1)CCNC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=C(C=C3)F	C21H29FN4O4	JFCILRCMDYZKAM-QRVBRYPASA-N	420.479				lincs	LSM-29441;	;formula	C21H29FN4O4
chebi:34867				N-Butyl-beta-carboline-3-carboxylate		N-Butyl-beta-carboline-3-carboxylate	CCCCOC(=O)c1cc2c(cn1)[nH]c1ccccc21	C16H16N2O2	WGNGIELOOKACSB-UHFFFAOYSA-N	InChI=1S/C16H16N2O2/c1-2-3-8-20-16(19)14-9-12-11-6-4-5-7-13(11)18-15(12)10-17-14/h4-7,9-10,18H,2-3,8H2,1H3	268.311				cas	84454-35-3;	;lincs	LSM-24978;	;kegg	C13805;	;formula	C16H16N2O2
chebi:130353				[(1S)-1-(hydroxymethyl)-7-methoxy-2,9-dimethyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-(3-pyridinyl)methanone		CN1CC2(CCN(CC2)C(=O)C3=CN=CC=C3)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C	434.532	WHBLJRJKMRQIRU-OAQYLSRUSA-N	C25H30N4O3	InChI=1S/C25H30N4O3/c1-27-16-25(8-11-29(12-9-25)24(31)17-5-4-10-26-14-17)22-19-7-6-18(32-3)13-20(19)28(2)23(22)21(27)15-30/h4-7,10,13-14,21,30H,8-9,11-12,15-16H2,1-3H3/t21-/m1/s1				lincs	LSM-41902;	;formula	C25H30N4O3
chebi:21766				N-methylglycines				chebi:66933		
chebi:15957		chebi:9272	chebi:15116	chebi:26777		stipitatic acid		OC(=O)c1cc(O)cc(=O)c(O)c1	182.13024	Stipitatic acid	stipitatic acid	C8H6O5	InChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,9H,(H,10,11)(H,12,13)	Stipitatate	3,6-dihydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid	ANEBWDNUQVPSJT-UHFFFAOYSA-N		chebi:25384		cas	4440-39-5;	;beilstein	2723909;	;kegg	C01853;	;formula	C8H6O5
chebi:80638				3-Oxovalproic acid		2-n-Propyl-3-oxopentanoic acid	3-Keto-VPA	InChI=1S/C8H14O3/c1-3-5-6(8(10)11)7(9)4-2/h6H,3-5H2,1-2H3,(H,10,11)	158.19500	C8H14O3	PPYHXKUZTSZTQU-UHFFFAOYSA-N	CCCC(C(O)=O)C(=O)CC		chebi:25754		cas	60113-81-7;	;kegg	C16652;	;formula	C8H14O3
chebi:88472				DG(16:0/20:3(5Z,8Z,11Z)/0:0)		Diacylglycerol	C39H70O5	Diglyceride	DAG(16:0/20:3n9)	OYXPFNZFYCYUHI-FMEBKUPGSA-N	618.972	DAG(16:0/20:3)	Diacylglycerol(16:0/20:3w9)	Diacylglycerol(16:0/20:3)	DAG(36:3)	DG(16:0/20:3)	DAG(16:0/20:3w9)	InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,20,22,26,28,37,40H,3-16,19,21,23-25,27,29-36H2,1-2H3/b18-17-,22-20-,28-26-/t37-/m0/s1	DG(16:0/20:3n9)	DG(16:0/20:3w9)	Diacylglycerol(16:0/20:3n9)	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])O	1-Palmitoyl-2-meadoyl-sn-glycerol	Diacylglycerol(36:3)	(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate	DG(36:3)		chebi:18035		hmdb	HMDB07110;	;pmid	20671299;	;formula	C39H70O5
chebi:92642				benzoic acid 2-[(2S)-7-oxo-2,3-dihydrofuro[3,2-g][1]benzopyran-2-yl]propan-2-yl ester		C21H18O5	VIPXLQMQEIDXMH-SFHVURJKSA-N	InChI=1S/C21H18O5/c1-21(2,26-20(23)13-6-4-3-5-7-13)18-11-15-10-14-8-9-19(22)25-16(14)12-17(15)24-18/h3-10,12,18H,11H2,1-2H3/t18-/m0/s1	350.365	CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC(=O)C4=CC=CC=C4				lincs	LSM-2804;	;formula	C21H18O5
chebi:125893				N-[[(3R,9S,10R)-16-(benzenesulfonamido)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	671.770	QYHFPUZBYVVXLB-CDLOMYRSSA-N	C32H44F3N3O7S	InChI=1S/C32H44F3N3O7S/c1-22-19-38(23(2)21-39)31(41)27-18-25(36-46(42,43)26-11-6-5-7-12-26)13-14-28(27)45-24(3)10-8-9-17-44-29(22)20-37(4)30(40)15-16-32(33,34)35/h5-7,11-14,18,22-24,29,36,39H,8-10,15-17,19-21H2,1-4H3/t22-,23+,24-,29-/m1/s1		chebi:24995		lincs	LSM-37460;	;formula	C32H44F3N3O7S
chebi:57358				5-hydroxythiophene-2-carbonyl-CoA(5-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(5-oxidothiophene-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc([O-])s1	888.62800	C26H33N7O18P3S2	NVBINDTXSDBAEW-ITIYDSSPSA-I	InChI=1S/C26H38N7O18P3S2/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-55-25(39)14-3-4-16(35)56-14)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(36)24(49-13)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-13,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13-,18-,19-,20+,24-/m1/s1	5-hydroxythiophene-2-carbonyl-CoA				formula	C26H33N7O18P3S2
chebi:98743				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		WXTNJIBEBHTDAA-DCCOOJGFSA-N	InChI=1S/C27H31N3O7/c1-29-6-8-30(9-7-29)25(32)13-18-12-20-19-11-17(3-5-21(19)37-26(20)24(14-31)36-18)28-27(33)16-2-4-22-23(10-16)35-15-34-22/h2-5,10-11,18,20,24,26,31H,6-9,12-15H2,1H3,(H,28,33)/t18-,20-,24+,26+/m0/s1	509.552	CN1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	C27H31N3O7				lincs	LSM-10122;	;formula	C27H31N3O7
chebi:28142		chebi:3600	chebi:23105		chloral hydrate		165.40300	trichloroacetaldehyde hydrate	Trichloracetaldehyd-hydrat	Chloral hydrate	1,1,1-trichloro-2,2-dihydroxyethane	C2H3Cl3O2	Somnote	InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H	RNFNDJAIBTYOQL-UHFFFAOYSA-N	1,1,1-trichloro-2,2-ethanediol	knockout drops	Aquachloral Supprettes	Noctec	2,2,2-trichloro-1,1-ethanediol	OC(O)C(Cl)(Cl)Cl	2,2,2-trichloroethane-1,1-diol	chloral monohydrate	Chloralhydrat		chebi:63733		beilstein	1698497;	;kegg	D00265	C06899;	;gmelin	101369;	;formula	C2H3Cl3O2;	;um-bbd_compid	c0011;	;cas	302-17-0;	;drugbank	DB01563;	;metacyc	CPD0-1476
chebi:77638				dihydrophloroglucinol(1-)		JUOPGIRJUCFNBD-UHFFFAOYSA-M	5-hydroxy-3-oxocyclohex-1-en-1-olate	127.11850	dihydrophloroglucinol	OC1CC([O-])=CC(=O)C1	C6H7O3	InChI=1S/C6H8O3/c7-4-1-5(8)3-6(9)2-4/h1,6-7,9H,2-3H2/p-1				formula	C6H7O3
chebi:43562				dihydrokainic acid		[H][C@@]1(NC[C@H](C(C)C)[C@@H]1CC(O)=O)C(O)=O	(2S,3S,4R)-3-(carboxymethyl)-4-(propan-2-yl)pyrrolidine-2-carboxylic acid	(2S,3S,4R)-2-carboxy-4-(1-methylethyl)-3-pyrrolidineacetic acid	(3S,4R)-3-(carboxymethyl)-4-(propan-2-yl)-L-proline	C19H17NO4	JQPDCKOQOOQUSC-OOZYFLPDSA-N	InChI=1S/C10H17NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h5-7,9,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1	215.24632		chebi:35692		cas	52497-36-6;	;beilstein	84942;	;pdbechem	KAI;	;formula	C19H17NO4
chebi:16634		chebi:15015	chebi:49843	chebi:8771	chebi:26521		raffinose		Raffinose	MUPFEKGTMRGPLJ-ZQSKZDJDSA-N	Gossypose	alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf	beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside	alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl beta-D-fructofuranoside	504.43710	raflinose	raffinose	6G-alpha-D-galactosylsucrose	OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	rafinose	Melitose	InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1	C18H32O16	Melitriose				wikipedia	Raffinose;	;pdbechem	RAF;	;kegg	C00492	G00249;	;hmdb	HMDB03213;	;formula	C18H32O16;	;cas	512-69-6;	;reaxys	99543;	;pmid	24360500	23879777	23882273	24001862	24354450	23317449;	;knapsack	C00001145;	;metacyc	CPD-1099
chebi:28952		chebi:2144	chebi:20657	chebi:12175		5alpha-pregnane-3,20-dione		XMRPGKVKISIQBV-BJMCWZGWSA-N	5alpha-dihydroprogesterone	[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2	C21H32O2	InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1	5alpha-Pregnane-3,20-dione	5alpha-pregnane-3,20-dione	3,20-dioxo-5alpha-pregnane	5alpha-Dihydroprogesterone	3,20-allopregnanedione	5-alpha-dihydroprogesterone	316.47760		chebi:36885	chebi:47788		wikipedia	5%CE%B1-Dihydroprogesterone;	;kegg	C03681;	;hmdb	HMDB03759;	;formula	C21H32O2;	;lipid_maps_instance	LMST02030170;	;cas	566-65-4;	;pmid	19931389	17683929	15319353;	;reaxys	2058506
chebi:58264				4-ammoniobutanal		C4H10NO	4-oxobutan-1-aminium	4-ammoniobutanal cation	4-aminobutanal	[H]C(=O)CCC[NH3+]	4-ammoniobutanal(1+)	DZQLQEYLEYWJIB-UHFFFAOYSA-O	88.12830	InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2/p+1				formula	C4H10NO
chebi:130031				[(3aR,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(2-fluorophenyl)methanone		434.479	InChI=1S/C26H24F2N2O2/c1-29-23-10-9-17(16-5-4-6-18(27)13-16)14-21(23)25-20(24(29)15-31)11-12-30(25)26(32)19-7-2-3-8-22(19)28/h2-10,13-14,20,24-25,31H,11-12,15H2,1H3/t20-,24+,25-/m0/s1	GKEXEEJLCYEBRL-AMDXRBSFSA-N	C26H24F2N2O2	CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC(=CC=C4)F)C(=O)C5=CC=CC=C5F)CO				lincs	LSM-41582;	;formula	C26H24F2N2O2
chebi:120405				N-cyclopentyl-2-[[1-(2-methoxyphenyl)-5-tetrazolyl]thio]acetamide		333.410	InChI=1S/C15H19N5O2S/c1-22-13-9-5-4-8-12(13)20-15(17-18-19-20)23-10-14(21)16-11-6-2-3-7-11/h4-5,8-9,11H,2-3,6-7,10H2,1H3,(H,16,21)	YLXOPANRFJQCMT-UHFFFAOYSA-N	C15H19N5O2S	COC1=CC=CC=C1N2C(=NN=N2)SCC(=O)NC3CCCC3				lincs	LSM-31848;	;formula	C15H19N5O2S
chebi:36455				homoisocitrate(2-)		hydrogen homoisocitrate	[H+].OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O	hydrogen 1-hydroxybutane-1,2,4-tricarboxylate	OEJZZCGRGVFWHK-UHFFFAOYSA-L	204.13422	C7H8O7	InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-2		chebi:36300		formula	C7H8O7
chebi:115741				N-(3-chloro-2-quinoxalinyl)-2-naphthalenesulfonamide		C18H12ClN3O2S	369.826	InChI=1S/C18H12ClN3O2S/c19-17-18(21-16-8-4-3-7-15(16)20-17)22-25(23,24)14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,(H,21,22)	C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)NC3=NC4=CC=CC=C4N=C3Cl	SGXPMUXCSGOXQW-UHFFFAOYSA-N				lincs	LSM-27198;	;formula	C18H12ClN3O2S
chebi:60133				hexachloroiridate(2-)		404.93500	hexachloridoiridate(IV)	hexachloridoiridate(2-)	Cl[Ir--](Cl)(Cl)(Cl)(Cl)Cl	Cl6Ir	[IrCl6](2-)	InChI=1S/6ClH.Ir/h6*1H;/q;;;;;;+4/p-6	PVMMMVHZRGMXED-UHFFFAOYSA-H				gmelin	26715;	;formula	Cl6Ir
chebi:117768				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		595.793	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)S(=O)(=O)C	C30H49N3O7S	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23+,28+/m0/s1	XEPWKRSQLBTXFU-TUEWKVEFSA-N		chebi:24995		lincs	LSM-29217;	;formula	C30H49N3O7S
chebi:127824				(1S,2aR,8bR)-N-(2,5-difluorophenyl)-1-(hydroxymethyl)-2-(3-pyridinylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		C24H22F2N4O2	FGRNHJGXTXXJTE-YTFSRNRJSA-N	C1[C@H]2[C@H]([C@H](N2CC3=CN=CC=C3)CO)C4=CC=CC=C4N1C(=O)NC5=C(C=CC(=C5)F)F	InChI=1S/C24H22F2N4O2/c25-16-7-8-18(26)19(10-16)28-24(32)30-13-21-23(17-5-1-2-6-20(17)30)22(14-31)29(21)12-15-4-3-9-27-11-15/h1-11,21-23,31H,12-14H2,(H,28,32)/t21-,22+,23+/m0/s1	436.455				lincs	LSM-39380;	;formula	C24H22F2N4O2
chebi:113744				N-[(2S,3S)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		UVTNCBQHXJQZIN-LRZFZUCMSA-N	InChI=1S/C32H36N4O7/c1-20-16-36(21(2)18-37)31(39)25-14-23(33-30(38)13-22-7-5-4-6-8-22)9-11-26(25)43-29(20)17-35(3)32(40)34-24-10-12-27-28(15-24)42-19-41-27/h4-12,14-15,20-21,29,37H,13,16-19H2,1-3H3,(H,33,38)(H,34,40)/t20-,21-,29+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	588.652	C32H36N4O7		chebi:22160		lincs	LSM-25176;	;formula	C32H36N4O7
chebi:98402				LSM-9781		InChI=1S/C32H39N3O4/c1-22-18-35(23(2)20-36)31(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-39-30(22)19-34(4)32(38)33-24(3)25-12-6-5-7-13-25/h5-17,22-24,30,36H,18-21H2,1-4H3,(H,33,38)/t22-,23+,24+,30-/m1/s1	C32H39N3O4	VBARFQGDBKSOKL-DLWGQWRRSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@@H](C)C4=CC=CC=C4)[C@@H](C)CO	529.671				lincs	LSM-9781;	;formula	C32H39N3O4
chebi:67010				L-kynureninate		N[C@@H](CC(=O)c1ccccc1N)C([O-])=O	207.20590	C10H11N2O3	3-(2-aminobenzoyl)-L-alanine(1-)	YGPSJZOEDVAXAB-QMMMGPOBSA-M	(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoate	InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/p-1/t8-/m0/s1		chebi:59814	chebi:67008		formula	C10H11N2O3
chebi:79899				10,13-Dimethyl-11-docosyne-10,13-diol		InChI=1S/C24H46O2/c1-5-7-9-11-13-15-17-19-23(3,25)21-22-24(4,26)20-18-16-14-12-10-8-6-2/h25-26H,5-20H2,1-4H3	CCCCCCCCCC(C)(O)C#CC(C)(O)CCCCCCCCC	C24H46O2	SVJREAUWQPERAY-UHFFFAOYSA-N	366.62080		chebi:51723		kegg	C15398;	;formula	C24H46O2
chebi:106444				N-[(5S,6S,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		VIFILZSBWJHORO-PNLZDCPESA-N	459.579	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)CC3CC3)C)OC)C	InChI=1S/C25H37N3O5/c1-6-23(29)26-19-9-10-20-21(12-19)33-15-17(3)28(24(30)11-18-7-8-18)13-16(2)22(32-5)14-27(4)25(20)31/h9-10,12,16-18,22H,6-8,11,13-15H2,1-5H3,(H,26,29)/t16-,17-,22+/m0/s1	C25H37N3O5		chebi:24995		lincs	LSM-17803;	;formula	C25H37N3O5
chebi:16397		chebi:5143	chebi:14275	chebi:24078	chebi:40895		formamide		ZHNUHDYFZUAESO-UHFFFAOYSA-N	Formamid	45.04066	formimidic acid	Formamide	InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)	CH3NO	FORMAMIDE	Methanamid	Methanamide	formamide	Ameisensaeureamid	[H]C(N)=O	carbamaldehyde		chebi:24079	chebi:29347		wikipedia	Formamide;	;um-bbd_compid	c0796;	;pdbechem	ARF;	;kegg	C00488;	;formula	CH3NO;	;beilstein	505995;	;metacyc	FORMAMIDE;	;pmid	11282235	21932847	21229996	12115814	14750843	21647491	21647492	17184725	15082074	19334838	21573300	21215846	21769603	11545392;	;cas	75-12-7;	;hmdb	HMDB01536;	;gmelin	824;	;reaxys	505995
chebi:75370				2-(2,4-dichlorophenoxy)propanoic acid		C9H8Cl2O3	235.06400	2-(2,4-Dichlorophenoxy)propionic acid	2-(2,4-dichlorophenoxy)propanoic acid	CC(Oc1ccc(Cl)cc1Cl)C(O)=O	Dichlorprop	MZHCENGPTKEIGP-UHFFFAOYSA-N	InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)		chebi:35618	chebi:23697	chebi:25384		cas	120-36-5;	;kegg	C11020;	;formula	C9H8Cl2O3
chebi:76357				2-tert-butyl-4-hydroxyanisole		4-methoxy-3-tert-butylphenol	2-tert-butyl-4-hydroxyanisole	2-BHA	COc1ccc(O)cc1C(C)(C)C	2-(1,1-dimethylethyl)-4-hydroxyanisole	180.24350	InChI=1S/C11H16O2/c1-11(2,3)9-7-8(12)5-6-10(9)13-4/h5-7,12H,1-4H3	4-methoxy-5-tert-butylphenol	m-tert-butyl-p-methoxyphenol	IMOYOUMVYICGCA-UHFFFAOYSA-N	3-tert-butyl-4-methoxyphenol	3-(1,1-dimethylethyl)-4-methoxyphenol	4-hydroxy-2-tert-butylanisole	C11H16O2	2-tert-butyl-p-hydroxyanisole	p-methoxy-m-tert-butylphenol		chebi:35618		cas	88-32-4;	;hmdb	HMDB31848;	;pmid	3201475	458807	7285002	7059997	7388831;	;formula	C11H16O2;	;reaxys	2209222
chebi:127316				[(1S)-7-methoxy-9-methyl-2-methylsulfonyl-1'-(5-pyrimidinylmethyl)-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C24H31N5O4S	DODXMHDBRNDKQH-OAQYLSRUSA-N	485.601	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)CC5=CN=CN=C5)S(=O)(=O)C)CO	InChI=1S/C24H31N5O4S/c1-27-20-10-18(33-2)4-5-19(20)22-23(27)21(14-30)29(34(3,31)32)15-24(22)6-8-28(9-7-24)13-17-11-25-16-26-12-17/h4-5,10-12,16,21,30H,6-9,13-15H2,1-3H3/t21-/m1/s1				lincs	LSM-38875;	;formula	C24H31N5O4S
chebi:100237				2-fluoro-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		479.567	InChI=1S/C23H30FN3O5S/c1-15-12-25-16(2)14-32-20-11-17(26-33(29,30)22-8-6-5-7-19(22)24)9-10-18(20)23(28)27(3)13-21(15)31-4/h5-11,15-16,21,25-26H,12-14H2,1-4H3/t15-,16-,21-/m1/s1	DHNAZJFKQHWVTC-WHSLLNHNSA-N	C23H30FN3O5S	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-11614;	;formula	C23H30FN3O5S
chebi:107756				4-[(3-methyl-5-nitro-4-imidazolyl)amino]phenol		C10H10N4O3	CN1C=NC(=C1NC2=CC=C(C=C2)O)[N+](=O)[O-]	234.212	MTKYJDFQIRZBSQ-UHFFFAOYSA-N	InChI=1S/C10H10N4O3/c1-13-6-11-9(14(16)17)10(13)12-7-2-4-8(15)5-3-7/h2-6,12,15H,1H3				lincs	LSM-19133;	;formula	C10H10N4O3
chebi:94910				N-(2-aminophenyl)-4-[[[(2R,3R)-10-[[cyclohexyl(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO	641.801	C37H47N5O5	QDRBVCQGVAHXBS-SQJKUQPUSA-N	InChI=1S/C37H47N5O5/c1-24-20-42(25(2)23-43)37(46)29-12-9-15-32(40-35(44)27-10-5-4-6-11-27)34(29)47-33(24)22-41(3)21-26-16-18-28(19-17-26)36(45)39-31-14-8-7-13-30(31)38/h7-9,12-19,24-25,27,33,43H,4-6,10-11,20-23,38H2,1-3H3,(H,39,45)(H,40,44)/t24-,25+,33+/m1/s1		chebi:22702		lincs	LSM-6129;	;formula	C37H47N5O5
chebi:129532				1-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		KULYSGMCKHFPFK-KHYOSLBOSA-N	InChI=1S/C21H34N4O4/c1-13(2)22-21(28)23-16-7-8-18-17(9-16)20(27)25(15(4)12-26)10-14(3)19(29-18)11-24(5)6/h7-9,13-15,19,26H,10-12H2,1-6H3,(H2,22,23,28)/t14-,15+,19-/m0/s1	C21H34N4O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C)[C@H](C)CO	406.520		chebi:35618		lincs	LSM-41083;	;formula	C21H34N4O4
chebi:113459				4-fluoro-N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		RIYOEJIKZKGUHQ-CBGDNZLLSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@H](C)CO	InChI=1S/C22H32FN5O5S/c1-16-11-28(17(2)14-29)22(30)5-4-10-27-12-19(24-25-27)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,12,16-17,21,29H,4-5,10-11,13-15H2,1-3H3/t16-,17-,21-/m1/s1	C22H32FN5O5S	497.585		chebi:24995		lincs	LSM-24866;	;formula	C22H32FN5O5S
chebi:107515				2-methyl-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-2-propenamide		InChI=1S/C16H21NO5/c1-12(2)16(18)17-13-3-4-14-15(11-13)22-10-8-20-6-5-19-7-9-21-14/h3-4,11H,1,5-10H2,2H3,(H,17,18)	CC(=C)C(=O)NC1=CC2=C(C=C1)OCCOCCOCCO2	C16H21NO5	SHOAYIYXGKLRBB-UHFFFAOYSA-N	307.342				lincs	LSM-18871;	;formula	C16H21NO5
chebi:98285				LSM-9664		507.665	InChI=1S/C30H41N3O4/c1-21-17-33(22(2)19-34)29(35)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-37-28(21)18-32(3)30(36)31-24-12-5-4-6-13-24/h7-11,14-16,21-22,24,28,34H,4-6,12-13,17-20H2,1-3H3,(H,31,36)/t21-,22+,28+/m0/s1	C30H41N3O4	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	FOMDXHZXOKRLRD-PFPZSTESSA-N				lincs	LSM-9664;	;formula	C30H41N3O4
chebi:10588				1-(3-chlorophenyl)piperazine		1-(3-chlorophenyl)piperazine	196.67640	C10H13ClN2	Clc1cccc(c1)N1CCNCC1	VHFVKMTVMIZMIK-UHFFFAOYSA-N	1-(3-Chlorophenyl)piperazine	InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2	m-Chlorophenylpiperazine	(m-CPP)				wikipedia	Meta-Chlorophenylpiperazine;	;cas	6640-24-0;	;lincs	LSM-25627;	;kegg	C11738;	;hmdb	HMDB61008;	;formula	C10H13ClN2;	;beilstein	8409;	;pmid	23768699	18621591	6827905	24062697	11311791;	;reaxys	8409
chebi:93571				N-[1-[(cyclohexylamino)-oxomethyl]cyclohexyl]-N-(thiophen-2-ylmethyl)-2-pyrazinecarboxamide		426.577	InChI=1S/C23H30N4O2S/c28-21(20-16-24-13-14-25-20)27(17-19-10-7-15-30-19)23(11-5-2-6-12-23)22(29)26-18-8-3-1-4-9-18/h7,10,13-16,18H,1-6,8-9,11-12,17H2,(H,26,29)	ORCCIKBWWBFJKS-UHFFFAOYSA-N	C1CCC(CC1)NC(=O)C2(CCCCC2)N(CC3=CC=CS3)C(=O)C4=NC=CN=C4	C23H30N4O2S				lincs	LSM-4013;	;formula	C23H30N4O2S
chebi:31714				Iothalamate meglumine		C11H9I3N2O4.C7H17NO5	Methylglucamine iotalamate	Iothalamate meglumine	Conray (TN)	Meglumine iothalamate				cas	13087-53-1;	;kegg	D01999;	;formula	C11H9I3N2O4.C7H17NO5
chebi:124837				3-cyclohexyl-1-[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		C26H42N4O4	NUQLUNTVVQHOLK-GLDPYIMESA-N	474.637	InChI=1S/C26H42N4O4/c1-18-15-30(19(2)17-31)25(32)14-20-13-22(28(3)4)11-12-23(20)34-24(18)16-29(5)26(33)27-21-9-7-6-8-10-21/h11-13,18-19,21,24,31H,6-10,14-17H2,1-5H3,(H,27,33)/t18-,19+,24-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO		chebi:23665		lincs	LSM-36279;	;formula	C26H42N4O4
chebi:83539				bisperfluorooctyl phosphate		bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate	OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	C16H9F26O4P	790.17250	ZDYYWMSLMLTXDM-UHFFFAOYSA-N	InChI=1S/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)				cas	57677-95-9;	;reaxys	10634221;	;formula	C16H9F26O4P
chebi:6199				L-Baikiain		L-Baikiain	OC(=O)[C@@H]1CC=CCN1	C6H9NO2	YCQPUTODZKESPK-YFKPBYRVSA-N	InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-2,5,7H,3-4H2,(H,8,9)/t5-/m0/s1	127.141	4,5-Dehydropipecolic acid		chebi:83925		cas	31456-71-0	498-98-6;	;kegg	C08268;	;knapsack	C00001344;	;formula	C6H9NO2
chebi:10735				trans-Tetradec-2-enoyl-[acp]		(2E)-Tetradecenoyl-[acp]	C14H25OSR	trans-Tetradec-2-enoyl-[acyl-carrier protein]	CCCCCCCCCCC\\C=C\\C(=O)S[*]	trans-Tetradec-2-enoyl-[acp]				kegg	C05760;	;formula	C14H25OSR
chebi:96225				3-[[[(4R,5S)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C29H38N2O6S/c1-20-16-31(21(2)19-32)38(35,36)28-13-12-24(23-9-5-4-6-10-23)15-26(28)37-27(20)18-30(3)17-22-8-7-11-25(14-22)29(33)34/h7-9,11-15,20-21,27,32H,4-6,10,16-19H2,1-3H3,(H,33,34)/t20-,21-,27-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)[C@H](C)CO	FZGPYLHWXNIREJ-LGVUCKNBSA-N	542.689	C29H38N2O6S		chebi:22723		lincs	LSM-7604;	;formula	C29H38N2O6S
chebi:78123				fatty acid anion 16:0		255.41610	[O-]C([*])=O	fatty acid 16:0	C16H31O2		chebi:58953		formula	C16H31O2
chebi:2809				Archangelolide		Archangelolide	VIFTUZUHQDHAIL-RDSILWCTSA-N	InChI=1S/C29H40O10/c1-10-14(3)25(32)35-19-12-16(5)21-22(19)28(8,38-17(6)30)13-20(36-26(33)15(4)11-2)23-24(21)37-27(34)29(23,9)39-18(7)31/h10,12,15,19-24H,11,13H2,1-9H3/b14-10-/t15?,19-,20+,21-,22+,23-,24+,28+,29+/m1/s1	C29H40O10	CCC(C)C(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2[C@H](OC(=O)C(\\C)=C/C)C=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12	548.623		chebi:37667		cas	41929-11-7;	;kegg	C09296;	;knapsack	C00003214;	;formula	C29H40O10
chebi:66105				jaspamide B		(4R,7R,10S,13S,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadecane-2,6,9,12,16-pentone	ZPXZSAWIJKVCLD-JARXUDBDSA-N	723.65300	jasplakinolide B	InChI=1S/C36H43BrN4O7/c1-19-15-21(3)34(45)38-23(5)36(47)41(6)30(17-27-26-9-7-8-10-28(26)39-33(27)37)35(46)40-29(24-11-13-25(42)14-12-24)18-31(43)48-22(4)16-20(2)32(19)44/h7-14,20-23,29-30,39,42H,1,15-18H2,2-6H3,(H,38,45)(H,40,46)/t20-,21+,22+,23+,29-,30-/m1/s1	C[C@H]1C[C@@H](C)C(=O)C(=C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1	C36H43BrN4O7		chebi:35213		chemspider	8922794;	;pmid	10075778	21241058;	;formula	C36H43BrN4O7;	;reaxys	8303372
chebi:17057		chebi:23061	chebi:13952	chebi:3522		cellobiose		beta-D-glucopyranosyl-(1->4)-D-glucopyranose	C12H22O11	1-beta-D-Glucopyranosyl-4-D-glucopyranose	D-(+)-cellobiose	D-glucosyl-beta-(1-4)-D-glucose	4-(beta-D-glucosido)-D-glucose	Cellobiose	4-O-beta-D-glucopyranosyl-D-glucopyranose	342.29648	D-cellobiose	cellose	D-celiobiose	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1	GUBGYTABKSRVRQ-CUHNMECISA-N	4-beta-D-glucopyranosyl-D-glucopyranose				wikipedia	Cellobiose;	;cas	528-50-7;	;kegg	C00185;	;formula	C12H22O11;	;beilstein	1292744;	;drugbank	DB02061;	;pmid	19669625	19968554;	;knapsack	C00001134
chebi:75350				3-[(4-bromophenyl)amino]-3-(4-methoxyphenyl)-1-phenylpropan-1-one		410.30400	TWTRFZJCSFQJML-UHFFFAOYSA-N	COc1ccc(cc1)C(CC(=O)c1ccccc1)Nc1ccc(Br)cc1	C22H20BrNO2	3-[(4-bromophenyl)amino]-3-(4-methoxyphenyl)-1-phenylpropan-1-one	beta-(4-bromo-anilino)-beta-(4-methoxy-phenyl)-propiophenone	InChI=1S/C22H20BrNO2/c1-26-20-13-7-16(8-14-20)21(24-19-11-9-18(23)10-12-19)15-22(25)17-5-3-2-4-6-17/h2-14,21,24H,15H2,1H3		chebi:35618	chebi:76224		reaxys	2768464;	;formula	C22H20BrNO2
chebi:86502				5'P-TTTTT-3'P		3'-O-phosphonothymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-5'-thymidylic acid	InChI=1S/C50H68N10O39P6/c1-21-11-56(46(66)51-41(21)61)36-6-26(95-101(74,75)76)32(91-36)17-86-102(77,78)97-28-8-38(58-13-23(3)43(63)53-48(58)68)93-34(28)19-88-104(81,82)99-30-10-40(60-15-25(5)45(65)55-50(60)70)94-35(30)20-89-105(83,84)98-29-9-39(59-14-24(4)44(64)54-49(59)69)92-33(29)18-87-103(79,80)96-27-7-37(90-31(27)16-85-100(71,72)73)57-12-22(2)42(62)52-47(57)67/h11-15,26-40H,6-10,16-20H2,1-5H3,(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,51,61,66)(H,52,62,67)(H,53,63,68)(H,54,64,69)(H,55,65,70)(H2,71,72,73)(H2,74,75,76)/t26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+/m0/s1	Cc1cn([C@H]2C[C@H](OP(O)(O)=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(O)=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O	5'-TTTTT-3'	NJERBWXQMWEWOT-OPOFJALESA-N	C50H68N10O39P6	pTpTpTpTpTp	p5(dT)p	1618.96110				reaxys	15492699;	;formula	C50H68N10O39P6;	;pmid	26085093
chebi:45058				2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(2-hydroxyphenoxy)pyrimidin-4-yl]isoxazol-5(2H)-one		2-(ETHOXYMETHYL)-4-(4-FLUOROPHENYL)-3-[2-(2-HYDROXYPHENOXY)PYRIMIDIN-4-YL]ISOXAZOL-5(2H)-ONE	C22H18FN3O5	2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(2-hydroxyphenoxy)pyrimidin-4-yl]isoxazol-5(2H)-one	423.39394		chebi:48535		pdbechem	PGJ;	;formula	C22H18FN3O5
chebi:84417				1,2-di-palmitoleoyl-2-sn-glycerol		C35H64O5	CCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\\C=C/CCCCCC	1,2-di-(9Z-hexadecenoyl)-sn-glycerol	DG(16:1/16:1/0:0)	DAG(32:2)	564.87970	DG(16:1w7/16:1w7)	DG(16:1(9Z)/16:1(9Z)/0:0)	DAG(16:1n7/16:1n7)	DG(32:2)	DAG(16:1/16:1)	HSQHRRHRYJNSOC-DWCRPSDDSA-N	InChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,33,36H,3-12,17-32H2,1-2H3/b15-13-,16-14-/t33-/m0/s1	(2S)-3-hydroxypropane-1,2-diyl (9Z,9'Z)bis-hexadec-9-enoate		chebi:17815		hmdb	HMDB07128;	;reaxys	1717819;	;formula	C35H64O5;	;lipid_maps_instance	LMGL02010011
chebi:50239				epsilon-lactone		caprolactones	epsilon-lactones		chebi:25000		formula	
chebi:131739				PC(18:1/0:0)		[C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])O	521.348145	C26H52NO7P		chebi:64566		formula	C26H52NO7P
chebi:127488				[(3aS,4S,9bS)-8-(3-methoxyphenyl)-1-[(1-methyl-4-imidazolyl)sulfonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		C23H26N4O4S	CSGQIFMBSMLAAS-ZEYPLWLESA-N	CN1C=C(N=C1)S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C5=CC(=CC=C5)OC)N[C@@H]3CO	InChI=1S/C23H26N4O4S/c1-26-12-22(24-14-26)32(29,30)27-9-8-18-21(13-28)25-20-7-6-16(11-19(20)23(18)27)15-4-3-5-17(10-15)31-2/h3-7,10-12,14,18,21,23,25,28H,8-9,13H2,1-2H3/t18-,21+,23-/m0/s1	454.544				lincs	LSM-39046;	;formula	C23H26N4O4S
chebi:35112				barium monohydroxide		154.33434	barium(1+) hydroxide	barium hydroxide	MVYYDFCVPLFOKV-UHFFFAOYSA-M	InChI=1S/Ba.H2O/h;1H2/q+1;/p-1	BaHO	O[Ba]	barium(I) hydroxide	barium monohydroxide	BaOH				cas	12009-08-4;	;gmelin	100605;	;formula	BaHO
chebi:22652				ascorbic acid				chebi:24963		formula	
chebi:38463				alanycarb		GMAUQNJOSOMMHI-JXAWBTAJSA-N	CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)O\\N=C(\\C)SC	ethyl (3Z)-9-benzyl-3,7-dimethyl-6-oxo-5-oxa-2,8-dithia-4,7,9-triazadodec-3-en-12-oate	C17H25N3O4S2	ethyl N-benzyl-N-({methyl[({[(1Z)-1-(methylsulfanyl)ethylidene]amino}oxy)carbonyl]amino}sulfanyl)-beta-alaninate	399.53022	InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14-		chebi:23003	chebi:23990		cas	83130-01-2;	;kegg	C18414;	;formula	C17H25N3O4S2
chebi:130374				1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-10-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		554.660	C28H34N4O6S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO	InChI=1S/C28H34N4O6S/c1-18-15-32(19(2)17-33)27(34)22-12-8-14-24(30-39(4,36)37)26(22)38-25(18)16-31(3)28(35)29-23-13-7-10-20-9-5-6-11-21(20)23/h5-14,18-19,25,30,33H,15-17H2,1-4H3,(H,29,35)/t18-,19+,25-/m1/s1	ZCTHAUMPHRHCFX-HHJKRLRDSA-N				lincs	LSM-41923;	;formula	C28H34N4O6S
chebi:133513				3-methylglutaconate anion		3-methylglutaconate anions		chebi:35693		formula	
chebi:70509				20(R)-tubotaiwine		RLAKWLFUMAABBE-NGVQZCTJSA-N	InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3/t12-,13+,18-,20-/m1/s1	324.41680	[H][C@@]12CCN3CC[C@@]4(C(Nc5ccccc45)=C1C(=O)OC)[C@@]3([H])[C@@H]2CC	C20H24N2O2				pmid	21043460;	;formula	C20H24N2O2
chebi:25955				3,4-epoxy-3,4-dihydrophenanthrene		194.22860	SHJAOFFXDWCMOC-UHFFFAOYSA-N	phenanthrene 3,4-oxide	phenanthrene-3,4-oxide	C14H10O	O1C2C=Cc3ccc4ccccc4c3C12	InChI=1S/C14H10O/c1-2-4-11-9(3-1)5-6-10-7-8-12-14(15-12)13(10)11/h1-8,12,14H	1a,9c-dihydrophenanthro[3,4-b]oxirene		chebi:25959		beilstein	1344514;	;cas	39834-45-2;	;formula	C14H10O;	;um-bbd_compid	c0492
chebi:53303				poly(3-ethoxythiophene) macromolecule		poly(3-ethoxythiene-2,5-diyl)	(C6H6OS)n	poly(3-ethoxythiophene)	poly(3-ethoxy thiophene)		chebi:53302		formula	(C6H6OS)n
chebi:70979				N-isobutyrylglycine		N-isobutanoylglycine	isobutanoylglycine	isobutyrylglycine	C6H11NO3	145.15640	DCICDMMXFIELDF-UHFFFAOYSA-N	N-(2-methylpropanoyl)glycine	InChI=1S/C6H11NO3/c1-4(2)6(10)7-3-5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9)	CC(C)C(=O)NCC(O)=O	[(2-methylpropanoyl)amino]acetic acid		chebi:16180		hmdb	HMDB00730;	;pmid	20836999	7408214	8548022	23062437	17712735	7360517	20528888	22770225	14723814;	;formula	C6H11NO3;	;reaxys	1762789
chebi:101481				LSM-12844		489.516	CIBCEUNPWMQAQP-VVBCARDSSA-N	C24H29F2N5O4	CN(C)CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=O)C=CC=C3[C@@H]1N2C(=O)NC4=C(C=CC(=C4)F)F)CO	InChI=1S/C24H29F2N5O4/c1-29(2)10-4-9-27-23(34)21-15(13-32)19-12-30-18(5-3-6-20(30)33)22(21)31(19)24(35)28-17-11-14(25)7-8-16(17)26/h3,5-8,11,15,19,21-22,32H,4,9-10,12-13H2,1-2H3,(H,27,34)(H,28,35)/t15-,19-,21+,22+/m1/s1				lincs	LSM-12844;	;formula	C24H29F2N5O4
chebi:83888				N-(2-hydroxypentacosanoyl)-D-galactosylsphingosine		842.2799	N-(2-hydroxy-pentacosanoyl)-D-galactosyl-sphing-4-enine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*]	C49H95NO9	2-OH-C25 galactosylceramide	D-galactosyl-N-(2-hydroxypentacosanoyl)sphing-4-enine	D-galactosyl-N-(2-hydroxypentacosanoyl)sphingosine	N-(2-hydroxypentacosanoyl)-D-galactosylsphing-4-enine		chebi:83866		formula	C49H95NO9
chebi:88348				15(S)-HETrE		15-Hydroxy-cis,cis,trans-8,11,13-eicosatrienoic acid	IUKXMNDGTWTNTP-OAHXIXLCSA-N	15-HETrE	322.483	15-Hydroxy-(8Z,11Z,13E)-eicosatrienoic acid	15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid	(8Z,11Z,13E,15S)-15-hydroxyicosa-8,11,13-trienoic acid	C20H34O3	15S-HETrE	InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+/t19-/m0/s1	(8Z,11Z,13E,15S)-15-hydroxyicosatrienoic acid	15-Hydroxyeicosatrienoic acid	C(CCC(O)=O)CCC/C=C\\C\\C=C/C=C/[C@H](CCCCC)O		chebi:72644		hmdb	HMDB05045;	;formula	C20H34O3;	;lipid_maps_instance	LMFA03050007;	;cas	13-16-1;	;reaxys	2700265;	;pmid	15197770	12445673	24494566
chebi:70630				1,2-Methylenedioxy-3,4,6-trimethoxydibenzofuran		InChI=1S/C16H14O6/c1-17-9-6-4-5-8-10-12-16(21-7-20-12)15(19-3)14(18-2)13(10)22-11(8)9/h4-6H,7H2,1-3H3	C16H14O6	SUYTZNXJVBRFQQ-UHFFFAOYSA-N	302.27880	COc1cccc2c1oc1c(OC)c(OC)c3OCOc3c21				formula	C16H14O6
chebi:108696				N-(2-aminophenyl)-4-[[[(2S,3S)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		559.700	C32H41N5O4	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@@H](C)CO	SREUWAAPQJIJAQ-IHMCZWCLSA-N	InChI=1S/C32H41N5O4/c1-21-17-37(22(2)20-38)32(40)25-9-8-12-28(35(3)4)30(25)41-29(21)19-36(5)18-23-13-15-24(16-14-23)31(39)34-27-11-7-6-10-26(27)33/h6-16,21-22,29,38H,17-20,33H2,1-5H3,(H,34,39)/t21-,22-,29+/m0/s1		chebi:22702		lincs	LSM-20095;	;formula	C32H41N5O4
chebi:29739				5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate		JCAIWDXKLCEQEO-HZEYQZKKSA-N	InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18+,20-/m1/s1	C20H36O7P2	5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl trihydrogen diphosphate	3-methyl-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate	[H][C@@]12CCC(=C)[C@@H](CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C	syn-Copalyl diphosphate	450.44316		chebi:23375		kegg	C11902;	;knapsack	C00000899;	;formula	C20H36O7P2;	;lipid_maps_instance	LMPR0104030003
chebi:97733				LSM-9112		C23H30N2O3	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CNC)[C@@H](C)CO	VMUIUYUBOUUZSN-PNLZDCPESA-N	382.497	InChI=1S/C23H30N2O3/c1-16-13-25(17(2)14-26)23(27)21-11-7-6-10-20(21)19-9-5-4-8-18(19)15-28-22(16)12-24-3/h4-11,16-17,22,24,26H,12-15H2,1-3H3/t16-,17-,22+/m0/s1				lincs	LSM-9112;	;formula	C23H30N2O3
chebi:126035				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	C34H43N5O6	617.736	INBITKGVNBCCNN-QNBZCSHPSA-N	InChI=1S/C34H43N5O6/c1-23-20-39(24(2)22-40)34(43)29-19-28(37-32(41)26-10-14-35-15-11-26)8-9-30(29)45-25(3)7-5-6-18-44-31(23)21-38(4)33(42)27-12-16-36-17-13-27/h8-17,19,23-25,31,40H,5-7,18,20-22H2,1-4H3,(H,37,41)/t23-,24-,25-,31+/m0/s1		chebi:24995		lincs	LSM-37602;	;formula	C34H43N5O6
chebi:128147				1-[(3aR,4S,9bS)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]ethanone		WWFIODCPTHUDBA-KWOQKUFVSA-N	C24H26N2O3	CC(=O)N1CC[C@@H]2[C@H]1C3=C(C=CC(=C3)C#CC4=CC=CC=C4OC)N([C@@H]2CO)C	InChI=1S/C24H26N2O3/c1-16(28)26-13-12-19-22(15-27)25(2)21-11-9-17(14-20(21)24(19)26)8-10-18-6-4-5-7-23(18)29-3/h4-7,9,11,14,19,22,24,27H,12-13,15H2,1-3H3/t19-,22+,24-/m0/s1	390.476				lincs	LSM-39702;	;formula	C24H26N2O3
chebi:51804				imidocarb		N,N'-bis(3-(4,5-dihydro-1H-imidazol-2-yl)phenyl)urea	imidocarbo	InChI=1S/C19H20N6O/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)	1,3-Bis(3-(2-imidazolin-2-yl)phenyl)harnstoff	O=C(Nc1cccc(c1)C1=NCCN1)Nc1cccc(c1)C1=NCCN1	SCEVFJUWLLRELN-UHFFFAOYSA-N	C19H20N6O	imidocarbum	1,3-bis(3-(2-imidazolin-2-yl)phenyl)urea	348.40194	1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea	imidocarb	imidocarbe				cas	27885-92-3;	;patent	US3338917	GB1007334;	;beilstein	964732;	;formula	C19H20N6O
chebi:93843				LSM-4394		C19H28O4	InChI=1S/C19H28O4/c1-17(2)9-14-13(17)5-7-18(3)6-4-12-11(16(21)22)8-15(20)23-19(12,14)10-18/h11-14H,4-10H2,1-3H3,(H,21,22)/t11?,12?,13?,14?,18-,19-/m0/s1	QKVNMVAISCKGFO-NYWNYWLFSA-N	320.424	C[C@@]12CCC3C(CC(=O)O[C@]3(C1)C4CC(C4CC2)(C)C)C(=O)O		chebi:18946		lincs	LSM-4394;	;formula	C19H28O4
chebi:91256				disodium hydrogenarsenate		185.907	IHZDYHDJAVUIBH-UHFFFAOYSA-L	Disodium arsenic acid	[Na+].[Na+].[O-][As](=O)(O)[O-]	disodium hydrogen arsorate	Arsenic acid, disodium salt	Dibasic sodium arsenate	Sodium arsenate, dibasic	NaHAsO4	Sodium biarsenate	Disodium arsenate	Disodium monohydrogen arsenate	Hydrogen sodium arsenate	InChI=1S/AsH3O4.2Na/c2-1(3,4)5;;/h(H3,2,3,4,5);;/q;2*+1/p-2	AsHNa2O4	Disodium hydrogen orthoarsenate				cas	7778-43-0;	;wikipedia	Disodium_hydrogen_arsenate;	;pmid	8460422	3564896	1759847;	;formula	AsHNa2O4;	;reaxys	14503502
chebi:116895				2-furanyl-[4-[(6-hydroxy-2-methyl-5-thiazolo[3,2-b][1,2,4]triazolyl)-thiophen-2-ylmethyl]-1-piperazinyl]methanone		C19H19N5O3S2	InChI=1S/C19H19N5O3S2/c1-12-20-19-24(21-12)18(26)16(29-19)15(14-5-3-11-28-14)22-6-8-23(9-7-22)17(25)13-4-2-10-27-13/h2-5,10-11,15,26H,6-9H2,1H3	CC1=NN2C(=C(SC2=N1)C(C3=CC=CS3)N4CCN(CC4)C(=O)C5=CC=CO5)O	HTOVIECVYFLKKU-UHFFFAOYSA-N	429.519				lincs	LSM-28346;	;formula	C19H19N5O3S2
chebi:6874				Methylergonovine		Methylergonovine maleate	C20H25N3O2.C4H4O4	Methylergometrine maleate				cas	57432-61-8;	;kegg	D00680;	;formula	C20H25N3O2.C4H4O4
chebi:68805				chaetomugilin A		LNHWUFUMZSBRBY-YELMBXGASA-N	InChI=1S/C23H27ClO7/c1-10(12(3)25)6-7-14-8-15-16(9-29-14)17-18-21(27)30-13(4)11(2)23(18,28)31-22(17,5)20(26)19(15)24/h6-13,17-18,25,28H,1-5H3/b7-6+/t10-,11-,12-,13-,17-,18+,22+,23-/m1/s1	450.90900	C23H27ClO7	C[C@@H](O)[C@H](C)\\C=C\\C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@@]4(O)[C@@H]([C@H]3C2=CO1)C(=O)O[C@H](C)[C@H]4C	(6aS,7aR,8R,9R,11aR,11bS)-5-chloro-7a-hydroxy-3-[(1E,3R,4R)-4-hydroxy-3-methylpent-1-en-1-yl]-6a,8,9-trimethyl-6a,7a,8,9,11a,11b-hexahydro-6H,11H-pyrano[3',4':4,5]furo[2,3-h]isochromene-6,11-dione		chebi:35681	chebi:18946	chebi:51689	chebi:26878		pmid	19246197;	;formula	C23H27ClO7;	;reaxys	15858029
chebi:93739				N-[2-methoxy-5-(4-morpholinylsulfonyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide		HRQXJJWQYKYFHP-UHFFFAOYSA-N	C20H24N2O5S2	436.548	COC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)NC(=O)C3=CC4=C(S3)CCCC4	InChI=1S/C20H24N2O5S2/c1-26-17-7-6-15(29(24,25)22-8-10-27-11-9-22)13-16(17)21-20(23)19-12-14-4-2-3-5-18(14)28-19/h6-7,12-13H,2-5,8-11H2,1H3,(H,21,23)				lincs	LSM-4238;	;formula	C20H24N2O5S2
chebi:95618				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		430.545	InChI=1S/C22H34N6O3/c1-17-11-28(18(2)15-29)22(30)7-5-9-27-13-20(24-25-27)16-31-21(17)14-26(3)12-19-6-4-8-23-10-19/h4,6,8,10,13,17-18,21,29H,5,7,9,11-12,14-16H2,1-3H3/t17-,18+,21+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CN=CC=C3)N=N2)[C@H](C)CO	C22H34N6O3	QSHHTQCGWZKCKD-WAOWUJCRSA-N		chebi:24995		lincs	LSM-6997;	;formula	C22H34N6O3
chebi:39082				linkable staurosporine analogue		DTWUHUOPQPMWEM-KTDPSVJKSA-N	CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)NC(=O)CCOCCOCCOCCOCN	1-amino-N-[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-yl]-2,5,8,11-tetraoxatetradecan-14-amide	C37H43N5O8	685.76622	InChI=1S/C37H43N5O8/c1-37-35(45-2)25(40-28(43)11-12-46-13-14-47-15-16-48-17-18-49-21-38)19-29(50-37)41-26-9-5-3-7-22(26)31-32-24(20-39-36(32)44)30-23-8-4-6-10-27(23)42(37)34(30)33(31)41/h3-10,25,29,35H,11-21,38H2,1-2H3,(H,39,44)(H,40,43)/t25-,29-,35-,37+/m1/s1		chebi:29347	chebi:46774		formula	C37H43N5O8
chebi:97837				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide		C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CN=CC=C5	InChI=1S/C28H27F3N4O5/c29-28(30,31)17-3-5-18(6-4-17)34-27(38)35-19-7-8-23-21(10-19)22-11-20(39-24(15-36)26(22)40-23)12-25(37)33-14-16-2-1-9-32-13-16/h1-10,13,20,22,24,26,36H,11-12,14-15H2,(H,33,37)(H2,34,35,38)/t20-,22+,24+,26-/m1/s1	IMICHJYMUCZKDW-GRTAZNFBSA-N	C28H27F3N4O5	556.534				lincs	LSM-9216;	;formula	C28H27F3N4O5
chebi:74359				L-alpha-aminobutyrate zwitterion		(2S)-2-ammoniobutyrate	CC[C@H]([NH3+])C([O-])=O	QWCKQJZIFLGMSD-VKHMYHEASA-N	C4H9NO2	L-alpha-aminobutyrate	103.11980	InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1	(2S)-2-azaniumylbutanoate	(2S)-2-ammoniobutanoate		chebi:59869		kegg	C02356;	;hmdb	HMDB00452;	;metacyc	CPD0-1942;	;formula	C4H9NO2
chebi:93413				LSM-3804		C20H20O7	InChI=1S/C20H20O7/c1-23-15-6-5-13-18(22)14-9-17(25-3)16(24-2)8-11(14)7-12(21)10-27-19(13)20(15)26-4/h5-6,8-9H,7,10H2,1-4H3	372.369	OAQFLNPTAZZENS-UHFFFAOYSA-N	COC1=C(C2=C(C=C1)C(=O)C3=CC(=C(C=C3CC(=O)CO2)OC)OC)OC		chebi:51683		lincs	LSM-3804;	;formula	C20H20O7
chebi:86390				3-pyridylacetic acid		WGNUNYPERJMVRM-UHFFFAOYSA-N	(pyridin-3-yl)acetic acid	137.13600	C7H7NO2	OC(=O)Cc1cccnc1	InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)		chebi:25384		cas	501-81-5;	;hmdb	HMDB01538;	;pmid	25502724;	;formula	C7H7NO2;	;reaxys	114005
chebi:115826				N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C25H35N3O5S/c1-17-7-10-21(11-8-17)34(30,31)26-20-9-12-22-23(13-20)33-16-19(3)27(4)14-18(2)24(32-6)15-28(5)25(22)29/h7-13,18-19,24,26H,14-16H2,1-6H3/t18-,19-,24+/m0/s1	GCVUEFRAKHDCHL-AXHZCLLHSA-N	489.630	C25H35N3O5S		chebi:24995		lincs	LSM-27283;	;formula	C25H35N3O5S
chebi:70213				dichotomide V		C18H15N3O5	methyl (2Z)-3-{[(1-acetyl-8-hydroxy-9H-beta-carbolin-3-yl)carbonyl]amino}prop-2-enoate	COC(=O)\\C=C/NC(=O)c1cc2c3cccc(O)c3[nH]c2c(n1)C(C)=O	MSIFARBJMGDQFS-SREVYHEPSA-N	353.32880	InChI=1S/C18H15N3O5/c1-9(22)15-17-11(10-4-3-5-13(23)16(10)21-17)8-12(20-15)18(25)19-7-6-14(24)26-2/h3-8,21,23H,1-2H3,(H,19,25)/b7-6-		chebi:51702	chebi:25248	chebi:37622	chebi:76224		pmid	21090796;	;formula	C18H15N3O5;	;reaxys	21155696
chebi:79576				2,2,4-trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate		InChI=1S/C20H19FO3/c1-12-17-10-9-16(23-13(2)22)11-18(17)24-20(3,4)19(12)14-5-7-15(21)8-6-14/h5-11H,1-4H3	326.36150	HAPOCDJXLNLUQM-UHFFFAOYSA-N	3-(4-fluorophenyl)-2,2,4-trimethyl-2H-1-benzopyran-7-yl acetate	CC(=O)Oc1ccc2C(C)=C(c3ccc(F)cc3)C(C)(C)Oc2c1	7-acetoxy-3-(4-fluoro-phenyl)-2,2,4-trimethyl-2H-chromene	C20H19FO3		chebi:47622		kegg	C15056;	;reaxys	1656918;	;formula	C20H19FO3
chebi:5059				ficine		InChI=1S/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)10-15(23)19-16(24)11-17(25-20(18)19)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22-23H,5,8-9H2,1H3	337.370	C20H19NO4	4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-(1-methyl-2-pyrrolidinyl)-2-phenyl-, (-)-	YTRPTVLTUWVLKO-UHFFFAOYSA-N	CN1CCCC1c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1	Ficine				cas	2520-36-7;	;kegg	C10594;	;knapsack	C00002339;	;formula	C20H19NO4
chebi:72765				verruculogen		verruculogen	LRXYHMMJJCTUMY-GWXUGYLUSA-N	511.56680	C27H33N3O7	[H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](O)c3c4n([C@H](OOC(C)(C)C[C@]4([H])N1C2=O)C=C(C)C)c1cc(OC)ccc31	TR 1	(5R,10S,10aR,14aS,15bS)-10,10a-dihydroxy-6-methoxy-2,2-dimethyl-5-(2-methylprop-1-en-1-yl)-1,10,10a,14,14a,15b-hexahydro-12H-3,4-dioxa-5a,11a,15a-triazacycloocta[1,2,3-lm]indeno[5,6-b]fluorene-11,15(2H,13H)-dione	TR 1 toxin	InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1		chebi:35618	chebi:25702		cas	12771-72-1;	;kegg	C20045;	;pmid	18683158	22757643	16375825	17244350	23109474	3453096	19763315;	;formula	C27H33N3O7;	;reaxys	3579339
chebi:73917				18-acetoxy-1alpha,25-dihydroxyvitamin D3		8-acetoxy-1alpha,25-dihydroxycholecalciferol	InChI=1S/C29H46O5/c1-19(8-6-14-28(4,5)33)25-12-13-26-22(9-7-15-29(25,26)18-34-21(3)30)10-11-23-16-24(31)17-27(32)20(23)2/h10-11,19,24-27,31-33H,2,6-9,12-18H2,1,3-5H3/b22-10+,23-11-/t19-,24-,25-,26+,27+,29+/m1/s1	[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12COC(C)=O)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O	(1S,3R,5Z,7E)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-18-yl acetate	WWUMIPQKNPFIAD-AMXJZHMKSA-N	C29H46O5	(5Z,7E)-(1S,3R)-18-acetoxy-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol	474.67250				reaxys	5836466;	;formula	C29H46O5;	;lipid_maps_instance	LMST03020414
chebi:100849				N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2-methoxy-1-oxoethyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		382.839	C18H23ClN2O5	COCC(=O)N[C@H]1C=C[C@H](O[C@H]1CO)CC(=O)NCC2=CC=C(C=C2)Cl	InChI=1S/C18H23ClN2O5/c1-25-11-18(24)21-15-7-6-14(26-16(15)10-22)8-17(23)20-9-12-2-4-13(19)5-3-12/h2-7,14-16,22H,8-11H2,1H3,(H,20,23)(H,21,24)/t14-,15-,16-/m0/s1	XHJSWNOOJCOHJI-JYJNAYRXSA-N				lincs	LSM-12223;	;formula	C18H23ClN2O5
chebi:15950		chebi:11062	chebi:416		(S)-coclaurine		285.33770	Coclaurine	(S)-Coclaurine	InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1	(S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7-isoquinolinol	1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1,2,3,4-tetrahydroisoquinoline	COc1cc2CCN[C@@H](Cc3ccc(O)cc3)c2cc1O	(1S)-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol	C17H19NO3	LVVKXRQZSRUVPY-HNNXBMFYSA-N				cas	486-39-5;	;beilstein	4298111;	;kegg	C06161;	;knapsack	C00025812;	;formula	C17H19NO3
chebi:3371				capreomycin		capreomycins	NC1NC(CC=N1)[C@@H]1NC(=O)\\C(NC(=O)[C@@H](CN[*])NC(=O)[C@@H](C[*])NC(=O)[C@@H](N)CNC1=O)=C\\NC(N)=O	Capreomycin	C25H43N14O7R	522.519		chebi:25903		cas	11003-38-6;	;kegg	C01790	D07607;	;formula	C25H43N14O7R
chebi:27242				uridines				chebi:39446		formula	
chebi:83578				2-carboxyhexacosanoyl-CoA(5-)		CCCCCCCCCCCCCCCCCCCCCCCCC(C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C48H86N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35(46(60)61)47(62)78-30-29-50-37(56)27-28-51-44(59)41(58)48(2,3)32-71-77(68,69)74-76(66,67)70-31-36-40(73-75(63,64)65)39(57)45(72-36)55-34-54-38-42(49)52-33-53-43(38)55/h33-36,39-41,45,57-58H,4-32H2,1-3H3,(H,50,56)(H,51,59)(H,60,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-5/t35?,36-,39-,40-,41+,45-/m1/s1	1185.18100	VUYDEKMWDHLSSI-RVNPWDOLSA-I	2-carboxyhexacosanoyl-CoA	C48H81N7O19P3S		chebi:84128		formula	C48H81N7O19P3S
chebi:106609				N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C19H31N3O5S	413.533	FTRBQWVEVPNQIS-PMUMKWKESA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C19H31N3O5S/c1-13-10-21(3)14(2)12-27-17-9-15(20-28(6,24)25)7-8-16(17)19(23)22(4)11-18(13)26-5/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14+,18+/m0/s1		chebi:24995		lincs	LSM-17967;	;formula	C19H31N3O5S
chebi:78793				1-alkyl-sn-glycero-3-phospho-1D-myo-inositol(1-)		O[C@H](CO[*])COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	1-O-alkyl-sn-glycero-3-phospho-1D-myo-inositol	C9H17O11PR		chebi:78873		formula	C9H17O11PR
chebi:77304				1-(Z)-alk-1-enyl-2-palmitoyl-sn-glycero-3-phosphocholine		C26H51NO7PR	1-O-(1Z)-alkenyl-2-hexadecanoyl-sn-phosphatidylcholine	1-O-(Z)-alk-1-enyl-2-hexadecanoyl-sn-glycero-3-phosphocholine	1-O-(1Z)-alkenyl-2-hexadecanoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)O[C@H](CO\\C=C/[*])COP([O-])(=O)OCC[N+](C)(C)C		chebi:77286	chebi:75289		formula	C26H51NO7PR
chebi:124042				1-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C31H43F3N4O5/c1-20-17-38(21(2)19-39)29(40)26-16-25(36-30(41)35-24-11-9-23(10-12-24)31(32,33)34)13-14-27(26)43-22(3)8-6-7-15-42-28(20)18-37(4)5/h9-14,16,20-22,28,39H,6-8,15,17-19H2,1-5H3,(H2,35,36,41)/t20-,21+,22+,28+/m1/s1	C31H43F3N4O5	608.693	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C	GMYAYTAKTSTYEI-VYZXROPESA-N		chebi:24995		lincs	LSM-35484;	;formula	C31H43F3N4O5
chebi:98784				1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		FSHWRMSUZBSSQF-QMTMVMCOSA-N	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@@H]([C@@H](CN(C2=O)C)OC)C)C	C21H34N4O4	InChI=1S/C21H34N4O4/c1-6-9-22-21(27)24-16-7-8-18-17(10-16)20(26)25(4)12-19(28-5)14(2)11-23-15(3)13-29-18/h7-8,10,14-15,19,23H,6,9,11-13H2,1-5H3,(H2,22,24,27)/t14-,15+,19+/m0/s1	406.520		chebi:24995		lincs	LSM-10163;	;formula	C21H34N4O4
chebi:76086				1-O-linoleoyl-N-acetylsphingosine		C38H69NO4	1-linoleoyl-N-acetylsphingosine	(2S,3R,4E)-2-acetamido-3-hydroxyoctadec-4-en-1-yl (9Z,12Z)-octadeca-9,12-dienoate	GGAKJIWSJJGHDP-HLWMWBLXSA-N	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)NC(C)=O	1-O-[(9Z,12Z)-octadecadienoyl]-N-acetylsphingosine	1-18:2(omega-6)-NAS	InChI=1S/C38H69NO4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-38(42)43-34-36(39-35(3)40)37(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h12,14,18-19,30,32,36-37,41H,4-11,13,15-17,20-29,31,33-34H2,1-3H3,(H,39,40)/b14-12-,19-18-,32-30+/t36-,37+/m0/s1	1-(9Z,12Z-octadecadienoyl)-N-acetylsphing-4-enine	603.95880		chebi:84483		formula	C38H69NO4
chebi:92576				2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one		308.359	CC1=CC(=CC=C1)NC2=NN3C(=O)C4=CC=CC=C4N=C3S2	InChI=1S/C16H12N4OS/c1-10-5-4-6-11(9-10)17-15-19-20-14(21)12-7-2-3-8-13(12)18-16(20)22-15/h2-9H,1H3,(H,17,19)	LCVNTDGCWYGYIW-UHFFFAOYSA-N	C16H12N4OS				lincs	LSM-2723;	;formula	C16H12N4OS
chebi:115075				4-morpholinecarboxylic acid [3-(6-amino-5-cyano-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] ester		CCC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=CC=C3)OC(=O)N4CCOCC4	C20H21N5O4	InChI=1S/C20H21N5O4/c1-2-15-17-16(14(11-21)18(22)29-19(17)24-23-15)12-4-3-5-13(10-12)28-20(26)25-6-8-27-9-7-25/h3-5,10,16H,2,6-9,22H2,1H3,(H,23,24)	395.413	UUFGQZDPLNAEHS-UHFFFAOYSA-N				lincs	LSM-26537;	;formula	C20H21N5O4
chebi:65708				cyclomontanin D		C34H48N8O9	InChI=1S/C34H48N8O9/c1-18(2)14-23-33(50)42-13-5-7-26(42)32(49)39-22(15-20-8-10-21(43)11-9-20)30(47)37-19(3)29(46)40-24(16-27(35)44)34(51)41-12-4-6-25(41)31(48)36-17-28(45)38-23/h8-11,18-19,22-26,43H,4-7,12-17H2,1-3H3,(H2,35,44)(H,36,48)(H,37,47)(H,38,45)(H,39,49)(H,40,46)/t19-,22-,23-,24-,25-,26-/m0/s1	712.79310	[H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@]1([H])CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC2=O	SRGSUICLJQYQAF-KTHKBMNISA-N	cyclo(L-alanyl-L-asparaginyl-L-prolylglycyl-L-leucyl-L-prolyl-L-tyrosyl)		chebi:24613		pmid	18687006;	;formula	C34H48N8O9;	;reaxys	18863995
chebi:126347				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		XNWPWURMKBHVTJ-VXLXPWSCSA-N	C31H38F3N5O5	InChI=1S/C31H38F3N5O5/c1-18-14-39(19(2)17-40)28(41)13-23-12-25(35-30(42)36-29-20(3)37-44-21(29)4)10-11-26(23)43-27(18)16-38(5)15-22-6-8-24(9-7-22)31(32,33)34/h6-12,18-19,27,40H,13-17H2,1-5H3,(H2,35,36,42)/t18-,19+,27-/m1/s1	617.660	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-37913;	;formula	C31H38F3N5O5
chebi:90971				lipid A-F		2-deoxy-6-O-[2-deoxy-2-{[(3R)-3-(2-hydroxytetracosanoyloxy)octadecanoyl]amino}-4-O-phosphono-beta-D-glucosyl]-2-{[(3R)-3-(2-hydroxytetracosanoyloxy)octadecanoyl]amino}-1-O-phosphono-alpha-D-glucose	RDVCBRPAGIWJJK-NSMUABNGSA-N	C96H186N2O23P2	2-deoxy-6-O-[2-deoxy-2-({(3R)-3-[(2-hydroxytetracosanoyl)oxy]octadecanoyl}amino)-4-O-phosphono-beta-D-glucopyranosyl]-2-({(3R)-3-[(2-hydroxytetracosanoyl)oxy]octadecanoyl}amino)-1-O-phosphono-alpha-D-glucopyranose	InChI=1S/C96H186N2O23P2/c1-5-9-13-17-21-25-29-33-35-37-39-41-43-45-49-53-57-61-65-69-73-81(100)93(107)116-79(71-67-63-59-55-51-47-31-27-23-19-15-11-7-3)75-85(102)97-87-90(105)89(104)84(119-96(87)121-123(112,113)114)78-115-95-88(91(106)92(83(77-99)118-95)120-122(109,110)111)98-86(103)76-80(72-68-64-60-56-52-48-32-28-24-20-16-12-8-4)117-94(108)82(101)74-70-66-62-58-54-50-46-44-42-40-38-36-34-30-26-22-18-14-10-6-2/h79-84,87-92,95-96,99-101,104-106H,5-78H2,1-4H3,(H,97,102)(H,98,103)(H2,109,110,111)(H2,112,113,114)/t79-,80-,81?,82?,83-,84-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1	O(C(C(CCCCCCCCCCCCCCCCCCCCCC)O)=O)[C@H](CCCCCCCCCCCCCCC)CC(N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)OP(=O)(O)O)CO)OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O)NC(C[C@@H](CCCCCCCCCCCCCCC)OC(C(O)CCCCCCCCCCCCCCCCCCCCCC)=O)=O)OP(=O)(O)O)=O	1798.455		chebi:25051		pmid	26405107;	;formula	C96H186N2O23P2
chebi:84371				cladoniamide F		CNC(=O)[C@]1(O)c2c([nH]c3ccc(Cl)cc23)-c2c(OC)c3ccccc3n2C1=O	InChI=1S/C21H16ClN3O4/c1-23-19(26)21(28)15-12-9-10(22)7-8-13(12)24-16(15)17-18(29-2)11-5-3-4-6-14(11)25(17)20(21)27/h3-9,24,28H,1-2H3,(H,23,26)/t21-/m1/s1	KKUHRVKGTKCZEO-OAQYLSRUSA-N	C21H16ClN3O4	409.82200	(7R)-9-chloro-7-hydroxy-13-methoxy-N-methyl-6-oxo-7,12-dihydro-6H-pyrido[1,2-a:3,4-b']diindole-7-carboxamide		chebi:24995	chebi:83956	chebi:37622	chebi:26878		reaxys	19021249;	;formula	C21H16ClN3O4;	;pmid	18646774	21876764
chebi:96619				3-(4-fluorophenyl)-1-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		RIEPFGYATXCXRE-FYQCMVGJSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	C29H34FN3O5S	555.663	InChI=1S/C29H34FN3O5S/c1-19-7-5-6-8-25(19)22-9-14-28-26(15-22)38-27(20(2)16-33(21(3)18-34)39(28,36)37)17-32(4)29(35)31-24-12-10-23(30)11-13-24/h5-15,20-21,27,34H,16-18H2,1-4H3,(H,31,35)/t20-,21+,27+/m0/s1				lincs	LSM-7998;	;formula	C29H34FN3O5S
chebi:81000				Glucoaubrietin		OYRNEHKPHKBUCL-LFHLZQBKSA-N	InChI=1S/C15H21NO10S2/c1-24-9-4-2-8(3-5-9)6-11(16-26-28(21,22)23)27-15-14(20)13(19)12(18)10(7-17)25-15/h2-5,10,12-15,17-20H,6-7H2,1H3,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1	439.45800	COc1ccc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS(O)(=O)=O)cc1	4-Methoxybenzyl glucosinolate	C15H21NO10S2		chebi:24279		kegg	C17273;	;formula	C15H21NO10S2
chebi:121216				N-cyclopentyl-2-[(6-methoxy-3-methyl-2-quinolinyl)thio]acetamide		CC1=C(N=C2C=CC(=CC2=C1)OC)SCC(=O)NC3CCCC3	InChI=1S/C18H22N2O2S/c1-12-9-13-10-15(22-2)7-8-16(13)20-18(12)23-11-17(21)19-14-5-3-4-6-14/h7-10,14H,3-6,11H2,1-2H3,(H,19,21)	RYGFYCRCJPWIMP-UHFFFAOYSA-N	C18H22N2O2S	330.446				lincs	LSM-32659;	;formula	C18H22N2O2S
chebi:71328				callysponginol sulfonic acid A		InChI=1S/C24H42O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24(25)26)30-31(27,28)29/h7-8,23H,2-6,9-20H2,1H3,(H,25,26)(H,27,28,29)/b8-7-/t23-/m1/s1	CCCCCC\\C=C/CCCCCCCCCCCCC#C[C@@H](OS(O)(=O)=O)C(O)=O	(2R,17Z)-2-(sulfooxy)tetracos-17-en-3-ynoic acid	YDLFOQAKBQDMDP-XBKFQHLESA-N	458.65200	C24H42O6S		chebi:38024		formula	C24H42O6S
chebi:84718				iron(III)-coelichelin		InChI=1S/C21H36N7O11.Fe/c1-13(31)17(25-19(33)15(23)6-3-9-27(38)12-30)20(34)28(39)10-4-7-16(21(35)36)24-18(32)14(22)5-2-8-26(37)11-29;/h11-17,31H,2-10,22-23H2,1H3,(H,24,32)(H,25,33)(H,35,36);/q-3;+3/t13-,14-,15-,16+,17-;/m1./s1	C[C@@H](O)[C@H]1NC(=O)[C@H](N)CCCN(O[Fe]2ON(CCC[C@@H](N)C(=O)N[C@@H](CCCN(O2)C1=O)C(O)=O)C=O)C=O	C21H36FeN7O11	{N(2)-[N(5)-formyl-N(5)-(hydroxy-kappaO)-D-ornithyl]-N(5)-[N(5)-formyl-N(5)-(hydroxy-kappaO)-D-ornithyl-D-allothreonyl]-N(5)-hydroxy-kappaO-L-ornithinato(3-)}iron	XAMAMPIPYGHSKJ-OWMSRHECSA-N	618.39600		chebi:84688		formula	C21H36FeN7O11
chebi:58464				nucleoside 3',5'-cyclic phosphate anion		a nucleoside 3',5'-cyclic phosphate	C5H6O5PR2	177.07190	nucleoside 3',5'-cyclic phosphate anions	[O-]P1(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O1				formula	C5H6O5PR2
chebi:106977				1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CNC	570.678	C30H42N4O7	InChI=1S/C30H42N4O7/c1-19-16-34(20(2)17-35)29(36)24-13-22(32-30(37)33-23-9-11-26-27(14-23)40-18-39-26)8-10-25(24)41-21(3)7-5-6-12-38-28(19)15-31-4/h8-11,13-14,19-21,28,31,35H,5-7,12,15-18H2,1-4H3,(H2,32,33,37)/t19-,20-,21-,28-/m1/s1	DZFCVSNNMFSZPA-FLUXDKCESA-N		chebi:24995		lincs	LSM-18331;	;formula	C30H42N4O7
chebi:38047				Cy5-monofunctional dye(1-)		2-[5-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-1-ethyl-3,3-dimethyl-3H-indolium-5-sulfonate	InChI=1S/C37H43N3O10S2/c1-6-38-29-18-16-25(51(44,45)46)23-27(29)36(2,3)31(38)13-9-7-10-14-32-37(4,5)28-24-26(52(47,48)49)17-19-30(28)39(32)22-12-8-11-15-35(43)50-40-33(41)20-21-34(40)42/h7,9-10,13-14,16-19,23-24H,6,8,11-12,15,20-22H2,1-5H3,(H-,44,45,46,47,48,49)/p-1	1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[5-(1-ethyl-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indolium-5-sulfonate	752.87560	C37H42N3O10S2	WXWLHDCCGVWTDZ-UHFFFAOYSA-M	[H]C(C=C([H])C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CC)c2ccc(cc2C1(C)C)S([O-])(=O)=O		chebi:33554	chebi:37989		beilstein	7330311;	;formula	C37H42N3O10S2
chebi:103200				N-[3-(dimethylamino)propyl]-2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]acetamide		427.560	ZAZOOTZCNDNOOW-UHOSZYNNSA-N	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)NCCCN(C)C	InChI=1S/C20H33N3O5S/c1-15-5-8-17(9-6-15)29(26,27)22-18-10-7-16(28-19(18)14-24)13-20(25)21-11-4-12-23(2)3/h5-6,8-9,16,18-19,22,24H,4,7,10-14H2,1-3H3,(H,21,25)/t16-,18+,19-/m0/s1	C20H33N3O5S				lincs	LSM-14545;	;formula	C20H33N3O5S
chebi:132066				S-(1-hydroxy-2-methylbut-3-en-2-yl)glutathione		N[C@@H](CCC(=O)N[C@@H](CSC(C=C)(CO)C)C(=O)NCC(=O)O)C(=O)O	InChI=1S/C15H25N3O7S/c1-3-15(2,8-19)26-7-10(13(23)17-6-12(21)22)18-11(20)5-4-9(16)14(24)25/h3,9-10,19H,1,4-8,16H2,2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/t9-,10-,15?/m0/s1	391.442	LOAQFXHGDMJPJC-WUAMPTBBSA-N	L-gamma-glutamyl-S-(1-hydroxy-2-methylbut-3-en-2-yl)-L-cysteinylglycine	4-hydroxy-3-glutathionyl-3-methylbut-1-ene	C15H25N3O7S				pmid	9687433;	;formula	C15H25N3O7S;	;metacyc	CPD-19029
chebi:76015				vortioxetine hydrobromide		4-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazin-1-ium bromide	InChI=1S/C18H22N2S.BrH/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;/h3-8,13,19H,9-12H2,1-2H3;1H	1-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazine hydrobromide	379.35800	Brintellix	1-(2-((2,4-Dimethylphenyl)sulfanyl)phenyl)piperazine monohydrobromide	Br.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1	VNGRUFUIHGGOOM-UHFFFAOYSA-N	C18H23BrN2S	vortioxetine monohydrobromide				wikipedia	Vortioxetine;	;kegg	D10185;	;formula	C18H23BrN2S;	;cas	960203-27-4;	;patent	WO2007144005;	;reaxys	15607074
chebi:75462				1-octanoyl-2-oleoyl-sn-glycerol		1-octanoyl-2-(9Z)-octadecenoyl-sn-glycerol	InChI=1S/C29H54O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-19-8-6-4-2/h13-14,27,30H,3-12,15-26H2,1-2H3/b14-13-/t27-/m0/s1	KJIDXLFNTLKOKK-FVDMPLEPSA-N	(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl (9Z)-octadec-9-enoate	C29H54O5	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC	482.73610	DG (8:0/18:1(n-9)/0:0)		chebi:17815	chebi:87657		formula	C29H54O5
chebi:83118				5-chloro-1,3-dimethyl-N-(1,1,3-trimethyl-1,3-dihydro-2-benzofuran-4-yl)pyrazole-4-carboxamide		NRTLIYOWLVMQBO-UHFFFAOYSA-N	5-chloro-1,3-dimethyl-N-(1,1,3-trimethyl-1,3-dihydro-2-benzofuran-4-yl)-1H-pyrazole-4-carboxamide	InChI=1S/C17H20ClN3O2/c1-9-13(15(18)21(5)20-9)16(22)19-12-8-6-7-11-14(12)10(2)23-17(11,3)4/h6-8,10H,1-5H3,(H,19,22)	CC1OC(C)(C)c2cccc(NC(=O)c3c(C)nn(C)c3Cl)c12	C17H20ClN3O2	333.81300				formula	C17H20ClN3O2
chebi:113300				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		XSAFYGBYABXFOO-VIZSFHNOSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C)N=N2)[C@H](C)CO	C24H37N5O3	443.583	InChI=1S/C24H37N5O3/c1-18-7-9-21(10-8-18)13-27(4)15-23-19(2)12-29(20(3)16-30)24(31)6-5-11-28-14-22(17-32-23)25-26-28/h7-10,14,19-20,23,30H,5-6,11-13,15-17H2,1-4H3/t19-,20-,23+/m1/s1		chebi:24995		lincs	LSM-24711;	;formula	C24H37N5O3
chebi:27057				trans-4-amino-2-oxohepta-3,5-dienedioate		trans-4-amino-6-carboxy-2-oxo-hexa-3,5-dienoate		chebi:36155		um-bbd_compid	c0750
chebi:111589				1-[[(2R,3R)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C26H35ClN4O6S	567.099	ROXPMFGZZQEKHB-STSQHVNTSA-N	InChI=1S/C26H35ClN4O6S/c1-16(2)28-26(34)30(5)14-23-17(3)13-31(18(4)15-32)25(33)21-7-6-8-22(24(21)37-23)29-38(35,36)20-11-9-19(27)10-12-20/h6-12,16-18,23,29,32H,13-15H2,1-5H3,(H,28,34)/t17-,18+,23+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO		chebi:35358		lincs	LSM-23003;	;formula	C26H35ClN4O6S
chebi:109578				N-[2-(3-chlorophenyl)ethyl]-2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]thio]acetamide		LVEKLDDDZPRYNR-UHFFFAOYSA-N	C23H20ClN3O2S	437.944	COC1=CC=CC(=C1)C2=NC(=C(C=C2)C#N)SCC(=O)NCCC3=CC(=CC=C3)Cl	InChI=1S/C23H20ClN3O2S/c1-29-20-7-3-5-17(13-20)21-9-8-18(14-25)23(27-21)30-15-22(28)26-11-10-16-4-2-6-19(24)12-16/h2-9,12-13H,10-11,15H2,1H3,(H,26,28)				lincs	LSM-21006;	;formula	C23H20ClN3O2S
chebi:33308		chebi:3408	chebi:13204	chebi:23028		carboxylic ester		carboxylic acid esters	carboxylic esters	Carboxylic ester	CO2R2	[*]C(=O)O[*]	a carboxylic ester				wikipedia	Ester;	;kegg	C02391;	;formula	CO2R2
chebi:79345				tafamidis meglumine		1-deoxy-1-(methylazaniumyl)-D-glucitol 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate	Fx-1006a	Vyndaqel	C21H24Cl2N2O8	2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid--1-deoxy-1-(methylamino)-D-glucitol (1/1)	Fx 1006A	503.33000	DQJDBUPLRMRBAB-WZTVWXICSA-N	Fx1006A	CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)c1ccc2nc(oc2c1)-c1cc(Cl)cc(Cl)c1	InChI=1S/C14H7Cl2NO3.C7H17NO5/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-6H,(H,18,19);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1				wikipedia	Tafamidis;	;kegg	D09674;	;formula	C21H24Cl2N2O8;	;cas	951395-08-7;	;patent	WO2013038351;	;pmid	22378262	23483184	24101373	24000164	25022953	22645360	22094129	23776379	22645721;	;reaxys	23441785
chebi:75692				(8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoic acid		(5Z,8R,9E)-8-hydroxy-10-{(2S,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,9-dienoic acid	CCCCC\\C=C/C[C@@H]1O[C@H]1\\C=C\\[C@H](O)C\\C=C/CCCC(O)=O	C20H32O4	InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17-,18+,19+/m1/s1	(8R)-hydroxy-(11S,12S)-epoxyeicosa-(5Z,9E,14Z)-trienoic acid	336.46570	SGTUOBURCVMACZ-MEVKQHDMSA-N		chebi:15904	chebi:73155	chebi:24654	chebi:61498		reaxys	3594945;	;formula	C20H32O4;	;pmid	12881489
chebi:39731				D-sorbose 1,6-bisphosphate		O[C@H](COP(O)(O)=O)[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O	1,6-di-O-phosphono-D-sorbose	InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6+/m1/s1	C6H14O12P2	D-sorbose 1,6-bis(dihydrogen phosphate)	XPYBSIWDXQFNMH-PYWDMBMJSA-N	340.11568				beilstein	4820637;	;pdbechem	2FP;	;formula	C6H14O12P2
chebi:101914				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-2-pyrazinecarboxamide		C22H26N6O4	438.480	COC1=CC=CC=C1C2=CN(N=N2)CC[C@H]3CC[C@H]([C@H](O3)CO)NC(=O)C4=NC=CN=C4	WCJFLIIYNCSVNP-QLVMHMETSA-N	InChI=1S/C22H26N6O4/c1-31-20-5-3-2-4-16(20)19-13-28(27-26-19)11-8-15-6-7-17(21(14-29)32-15)25-22(30)18-12-23-9-10-24-18/h2-5,9-10,12-13,15,17,21,29H,6-8,11,14H2,1H3,(H,25,30)/t15-,17-,21-/m1/s1				lincs	LSM-13275;	;formula	C22H26N6O4
chebi:102623				2-[(3R,6aS,8S,10aS)-1-[cyclopentyl(oxo)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2C(=O)C3CCCC3)O	C19H32N2O5	InChI=1S/C19H32N2O5/c1-20(2)18(23)9-15-7-8-16-17(26-15)12-25-11-14(22)10-21(16)19(24)13-5-3-4-6-13/h13-17,22H,3-12H2,1-2H3/t14-,15+,16+,17-/m1/s1	XUIBJKJBLJUMMA-LTIDMASMSA-N	368.469				lincs	LSM-13970;	;formula	C19H32N2O5
chebi:39042				1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorohexadecane		F6H10 Hydrocarbon	C16H21F13	1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorohexadecane	CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	FEBCMJRMESQQMH-UHFFFAOYSA-N	F6H10	460.31718	InChI=1S/C16H21F13/c1-2-3-4-5-6-7-8-9-10-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-10H2,1H3				beilstein	7543605;	;cas	147492-59-9;	;formula	C16H21F13
chebi:97412				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-benzylpiperidin-1-yl)ethanone		InChI=1S/C27H37N3O4S/c31-22-16-30(17-26-28-10-13-35-26)24-7-6-23(34-25(24)19-33-18-22)15-27(32)29-11-8-21(9-12-29)14-20-4-2-1-3-5-20/h1-5,10,13,21-25,31H,6-9,11-12,14-19H2/t22-,23-,24+,25-/m0/s1	C27H37N3O4S	XKLJDQDBSRSGED-JBXUNAHCSA-N	C1C[C@@H]2[C@H](COC[C@H](CN2CC3=NC=CS3)O)O[C@@H]1CC(=O)N4CCC(CC4)CC5=CC=CC=C5	499.667				lincs	LSM-8791;	;formula	C27H37N3O4S
chebi:94829				LSM-6041		C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@H](CC7=CNC8=CC=CC6=C78)N(C5)C.C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CC6[C@H](CC7=CNC8=CC=CC6=C78)N(C5)C	1167.357	VZRYIVGWIWBKGL-ZLCNHMSUSA-N	InChI=1S/2C33H37N5O5/c2*1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h2*3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23?,25+,26+,27+,32-,33+;21-,23-,25+,26+,27+,32-,33+/m11/s1	C66H74N10O10				lincs	LSM-6041;	;formula	C66H74N10O10
chebi:116522				N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-ethyl-2-furancarboxamide		287.311	CCC1=CC=C(O1)C(=O)NCC2COC3=CC=CC=C3O2	C16H17NO4	BMDUNLDUEMNPMW-UHFFFAOYSA-N	InChI=1S/C16H17NO4/c1-2-11-7-8-15(20-11)16(18)17-9-12-10-19-13-5-3-4-6-14(13)21-12/h3-8,12H,2,9-10H2,1H3,(H,17,18)				lincs	LSM-27976;	;formula	C16H17NO4
chebi:96421				N-[[(2S,3S)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide		FWJMPRMSYCMNDB-NOMHHCBYSA-N	InChI=1S/C29H36FN3O5S/c1-20-17-33(21(2)19-34)29(35)26-14-23(13-12-22-8-5-4-6-9-22)16-31-28(26)38-27(20)18-32(3)39(36,37)25-11-7-10-24(30)15-25/h7,10-11,14-16,20-22,27,34H,4-6,8-9,17-19H2,1-3H3/t20-,21-,27+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)F)[C@@H](C)CO	557.679	C29H36FN3O5S		chebi:35358		lincs	LSM-7800;	;formula	C29H36FN3O5S
chebi:58345				D-ribose 1,5-bisphosphate(4-)		InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/p-4/t2-,3-,4-,5?/m1/s1	AAAFZMYJJHWUPN-SOOFDHNKSA-J	D-ribofuranose 1,5-bis(phosphate)	D-ribose 1,5-bisphosphate	D-ribose 1,5-diphosphate tetraanion	306.05790	O[C@H]1[C@@H](O)C(O[C@@H]1COP([O-])([O-])=O)OP([O-])([O-])=O	D-ribose 1,5-diphosphate	C5H8O11P2	1,5-di-O-phosphonato-D-ribofuranose				formula	C5H8O11P2
chebi:79830				N,N-Diethyl-2-[4-[6-methoxy-2-(4-methoxyphenyl)-1H-inden-3-yl]phenoxy]ethanamine hydrochloride		IMYZPHYHJMOFCY-UHFFFAOYSA-N	480.03800	Cl.CCN(CC)CCOc1ccc(cc1)C1=C(Cc2cc(OC)ccc12)c1ccc(OC)cc1	C29H34ClNO3	InChI=1S/C29H33NO3.ClH/c1-5-30(6-2)17-18-33-25-13-9-22(10-14-25)29-27-16-15-26(32-4)19-23(27)20-28(29)21-7-11-24(31-3)12-8-21;/h7-16,19H,5-6,17-18,20H2,1-4H3;1H				kegg	C15328;	;formula	C29H34ClNO3
chebi:78313				5,10-dihydro-9-dimethylallylphenazine 1-carboxylate		C18H17N2O2	9-(3-methylbut-2-en-1-yl)-5,10-dihydrophenazine-1-carboxylate	FDBMKUZJJZNEBJ-UHFFFAOYSA-M	InChI=1S/C18H18N2O2/c1-11(2)9-10-12-5-3-7-14-16(12)20-17-13(18(21)22)6-4-8-15(17)19-14/h3-9,19-20H,10H2,1-2H3,(H,21,22)/p-1	CC(C)=CCc1cccc2Nc3cccc(C([O-])=O)c3Nc12	5,10-dihydro-9-dimethylallylphenazine 1-carboxylate	293.34030		chebi:35757		pmid	19339241;	;formula	C18H17N2O2
chebi:113360				(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C26H40N6O4/c1-19-13-32(20(2)17-33)26(34)6-5-9-31-15-22(27-28-31)18-36-25(19)16-29(3)14-21-7-8-23-24(12-21)35-11-10-30(23)4/h7-8,12,15,19-20,25,33H,5-6,9-11,13-14,16-18H2,1-4H3/t19-,20-,25+/m0/s1	500.635	C26H40N6O4	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@@H](C)CO	VRVGAAPGNIASDT-ZYLNGJIFSA-N		chebi:24995		lincs	LSM-24771;	;formula	C26H40N6O4
chebi:105329				1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[2-(1-pyrrolidinyl)ethyl]urea		InChI=1S/C25H29FN4O4/c1-33-22-14-17-13-18(24(31)28-21(17)15-23(22)34-2)16-30(12-11-29-9-3-4-10-29)25(32)27-20-7-5-19(26)6-8-20/h5-8,13-15H,3-4,9-12,16H2,1-2H3,(H,27,32)(H,28,31)	C25H29FN4O4	COC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CCN3CCCC3)C(=O)NC4=CC=C(C=C4)F)OC	468.522	FADKQGLCXGXHGK-UHFFFAOYSA-N				lincs	LSM-16692;	;formula	C25H29FN4O4
chebi:69239				sandaracopimaradienolal		[H][C@]12CC[C@](C)(C=C)C=C1CC[C@@]1([H])[C@](C)(C=O)[C@@H](O)CC[C@]21C	YDVNGHMXZNRYKV-APNJTCTJSA-N	302.45100	InChI=1S/C20H30O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(15,3)11-9-17(22)20(16,4)13-21/h5,12-13,15-17,22H,1,6-11H2,2-4H3/t15-,16+,17-,18-,19+,20-/m0/s1	C20H30O2				pmid	21793559;	;formula	C20H30O2
chebi:59277				N-acetyl-D-quinovosamine		XOCCAGJZGBCJME-ZQLGFOCFSA-N	C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O	D-QuiNAc	2-Acetamido-2,6-dideoxy-D-glucose	2-acetamido-2,6-dideoxy-D-glucopyranose	GlcNAc6Deoxy	C8H15NO5	205.20840	InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/t3-,5-,6-,7-,8?/m1/s1				kegg	C15481;	;pmid	12892948;	;formula	C8H15NO5
chebi:95473				N-[(2S,4aS,12aR)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide		537.623	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)F)CC(=O)NCC5CCCCC5	InChI=1S/C30H36FN3O5/c1-34-25-12-11-23(16-28(35)32-17-19-6-3-2-4-7-19)39-27(25)18-38-26-13-10-22(15-24(26)30(34)37)33-29(36)20-8-5-9-21(31)14-20/h5,8-10,13-15,19,23,25,27H,2-4,6-7,11-12,16-18H2,1H3,(H,32,35)(H,33,36)/t23-,25-,27-/m0/s1	BSKZHQCAOYVBFU-RMDSEJHCSA-N	C30H36FN3O5				lincs	LSM-6852;	;formula	C30H36FN3O5
chebi:30788				FADH(.)		Cc1cc2[N]c3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C	786.55804	InChI=1S/C27H34N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1	flavin adenine dinucleotide semiquinone radical	KKQJCLIXDLBMNI-UYBVJOGSSA-N	C27H34N9O15P2		chebi:24040		beilstein	4112594;	;formula	C27H34N9O15P2
chebi:61092				3-methylfentanyl		MLQRZXNZHAOCHQ-UHFFFAOYSA-N	InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3	3-MF	N-[3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide	C23H30N2O	mefentanyl	N-(3-Methyl-1-(2-phenylethyl)-4-piperidinyl)-N-phenylpropanamide	350.49710	CCC(=O)N(C1CCN(CCc2ccccc2)CC1C)c1ccccc1	alpha-methylfentanyl		chebi:29347		cas	42045-86-3;	;drugbank	DB01571;	;reaxys	495141;	;formula	C23H30N2O;	;pmid	4712637	16621415
chebi:35063				alpha-zeacarotene		alpha-Zeacarotene	538.88852	C40H58	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1C(C)=CCCC1(C)C	InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27-30,39H,13,15,17,21,26,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+	IGABZIVJSNQMPZ-FILYMEKXSA-N	7',8'-dihydro-epsilon,psi-carotene				cas	50657-19-7;	;beilstein	2512967;	;kegg	C14146;	;formula	C40H58;	;lipid_maps_instance	LMPR01070285
chebi:128255				1-[(8R,9S,10R)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone		452.386	C21H30BrN3O3	InChI=1S/C21H30BrN3O3/c22-17-5-3-16(4-6-17)21-18-13-24(7-1-2-8-25(18)19(21)15-26)20(27)14-23-9-11-28-12-10-23/h3-6,18-19,21,26H,1-2,7-15H2/t18-,19-,21-/m0/s1	C1CCN2[C@@H](CN(C1)C(=O)CN3CCOCC3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)Br	KXKKPFBBPZKNMX-ZJOUEHCJSA-N				lincs	LSM-39810;	;formula	C21H30BrN3O3
chebi:62211				3-butynoate		83.06540	InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)/p-1	3-butynoate	[O-]C(=O)CC#C	C4H3O2	but-3-ynoate	KKAHGSQLSTUDAV-UHFFFAOYSA-M		chebi:35757		kegg	C06144;	;formula	C4H3O2
chebi:69506				2-hydroxyrubiarbonone E		2,7beta,19alpha,28-tetrahydroxyarbor-1,9(11)-dien-3-one	UHUNEDUYMMOJKF-MGCRBRERSA-N	(1R,3S,3aR,5aS,5bS,6S,7aR,11aR,13aR,13bR)-1,6,10-trihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-1,2,3,3a,4,5,5a,5b,6,7,7a,8,11a,13,13a,13b-hexadecahydro-9H-cyclopenta[a]chrysen-9-one	CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)C(O)=C[C@]4(C)C3=CC[C@]21C	C30H46O5	InChI=1S/C30H46O5/c1-16(2)18-12-20(33)24-29(7)9-8-17-23(28(29,6)10-11-30(18,24)15-31)19(32)13-22-26(3,4)25(35)21(34)14-27(17,22)5/h8,14,16,18-20,22-24,31-34H,9-13,15H2,1-7H3/t18-,19-,20+,22-,23-,24+,27+,28-,29+,30+/m0/s1	486.68320		chebi:51689	chebi:33823	chebi:36130		reaxys	22020817;	;formula	C30H46O5;	;pmid	21973054
chebi:495505				dATP(3-)		dATP trianion	InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1	2'-deoxy-5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]adenosine	C10H13N5O12P3	488.15780	Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1	SUYVUBYJARFZHO-RRKCRQDMSA-K				gmelin	2691379;	;formula	C10H13N5O12P3
chebi:35709				thujane		thujane	dihydrosabinene	4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexane	C10H18	138.24992	4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexane	1-isopropyl-4-methylbicyclo[3.1.0]hexane	InChI=1S/C10H18/c1-7(2)10-5-4-8(3)9(10)6-10/h7-9H,4-6H2,1-3H3	GCTNBVHDRFKLLK-UHFFFAOYSA-N	CC(C)C12CCC(C)C1C2				cas	471-12-5;	;beilstein	2496757;	;formula	C10H18;	;lipid_maps_instance	LMPR0102120029
chebi:122847				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		GQOLZDUAMZVUJK-NARIEAHCSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC	470.516	InChI=1S/C25H30N2O7/c1-31-14-24(30)27-16-5-8-21-19(9-16)20-10-18(33-22(13-28)25(20)34-21)11-23(29)26-12-15-3-6-17(32-2)7-4-15/h3-9,18,20,22,25,28H,10-14H2,1-2H3,(H,26,29)(H,27,30)/t18-,20-,22+,25+/m1/s1	C25H30N2O7				lincs	LSM-34290;	;formula	C25H30N2O7
chebi:127713				N-[(3R,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		PRNQDRDIWPOXBY-BXWHCVCYSA-N	InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h13-18,20,25-28,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27-,33-/m1/s1	608.813	C35H52N4O5	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4		chebi:24995		lincs	LSM-39270;	;formula	C35H52N4O5
chebi:106323				(2R)-2-[(4S,5S)-8-(2-cyclohexylethynyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		434.594	C23H34N2O4S	InChI=1S/C23H34N2O4S/c1-17-15-25(18(2)16-26)30(27,28)23-12-11-20(10-9-19-7-5-4-6-8-19)13-21(23)29-22(17)14-24-3/h11-13,17-19,22,24,26H,4-8,14-16H2,1-3H3/t17-,18+,22+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCCC3)O[C@@H]1CNC)[C@H](C)CO	PTEAFCJBUOPAHG-NJNPRVFISA-N		chebi:35618		lincs	LSM-17683;	;formula	C23H34N2O4S
chebi:127968				N-[[(2R,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-(3-pyridinylmethyl)-2-azetidinyl]methyl]acetamide		CC(=O)NC[C@H]1[C@@H]([C@H](N1CC2=CN=CC=C2)CO)C3=CC=C(C=C3)C4=CCCC4	391.507	InChI=1S/C24H29N3O2/c1-17(29)26-14-22-24(21-10-8-20(9-11-21)19-6-2-3-7-19)23(16-28)27(22)15-18-5-4-12-25-13-18/h4-6,8-13,22-24,28H,2-3,7,14-16H2,1H3,(H,26,29)/t22-,23+,24-/m0/s1	UTZGYQUFVFLGRA-VXNXHJTFSA-N	C24H29N3O2				lincs	LSM-39524;	;formula	C24H29N3O2
chebi:44042				3-O-methyl-alpha-L-rhamnose		C7H14O5	3-O-methyl-alpha-L-rhamnopyranose	CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O	InChI=1S/C7H14O5/c1-3-4(8)6(11-2)5(9)7(10)12-3/h3-10H,1-2H3/t3-,4-,5+,6+,7+/m0/s1	178.18310	6-deoxy-3-O-methyl-alpha-L-mannopyranose	OEKPKBBXXDGXNB-PAMBMQIZSA-N				beilstein	2205581;	;pdbechem	MRP;	;pmid	8025677;	;formula	C7H14O5
chebi:36718				dichlorobiphenyl		223.09732	C12H8Cl2	dichloro-1,1'-biphenyl				formula	C12H8Cl2
chebi:112977				3,5-bis(4-methoxyphenyl)-1H-imidazole-2-thione		COC1=CC=C(C=C1)C2=CN(C(=S)N2)C3=CC=C(C=C3)OC	312.388	ODKDXITYOHYPBY-UHFFFAOYSA-N	C17H16N2O2S	InChI=1S/C17H16N2O2S/c1-20-14-7-3-12(4-8-14)16-11-19(17(22)18-16)13-5-9-15(21-2)10-6-13/h3-11H,1-2H3,(H,18,22)				lincs	LSM-24387;	;formula	C17H16N2O2S
chebi:28123		chebi:23706	chebi:4519		diethanolamine		InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2	OCCNCCO	Diethanolamine	2,2'-iminodiethanol	diolamine	H2dea	C4H11NO2	N,N-di(hydroxyethyl)amine	bis-(2-hydroxy-ethyl)-amine	105.13568	ZBCBWPMODOFKDW-UHFFFAOYSA-N	diethanolamine		chebi:23981		wikipedia	Diethanolamine;	;um-bbd_compid	c0589;	;lincs	LSM-26236;	;kegg	D02337	C06772;	;hmdb	HMDB04437;	;formula	C4H11NO2;	;cas	111-42-2;	;pmid	15304302	24275050	23567043	12571685;	;reaxys	605315
chebi:133076				O-methylmalonylcarnitine(1-)		InChI=1S/C11H19NO6/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16)/p-1	methylmalonylcarnitine(1-)	3-[(2-carboxylatopropanoyl)oxy]-4-(trimethylazaniumyl)butanoate	C11H18NO6	O-methylmalonylcarnitine(1-)	XROYFEWIXXCPAW-UHFFFAOYSA-M	C(C(CC([O-])=O)OC(C(C(=O)[O-])C)=O)[N+](C)(C)C	260.264	2-methylmalonyl carnitine	2-methylmalonylcarnitine(1-)		chebi:35695		formula	C11H18NO6
chebi:82628				11(R)-HPETE(1-)		(5Z,8Z,11R,12E,14Z)-11-hydroperoxyeicosatetraenoate	335.45830	C20H31O4	PCGWZQXAGFGRTQ-YZGNWCGPSA-M	CCCCC\\C=C/C=C/[C@H](C\\C=C/C\\C=C/CCCC([O-])=O)OO	(5Z,8Z,11R,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoate	InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b9-6-,10-7-,14-11-,16-13+/t19-/m1/s1	(5Z,8Z,11R,12E,14Z)-11-hydroperoxyicosatetraenoate		chebi:59720		pmid	9048568;	;formula	C20H31O4
chebi:114053				2-(dimethylamino)-N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		C24H37N3O5S	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)CN(C)C)C)[C@@H](C)CO	479.635	InChI=1S/C24H37N3O5S/c1-7-8-9-10-20-11-12-23-21(13-20)32-22(15-26(6)24(29)16-25(4)5)18(2)14-27(19(3)17-28)33(23,30)31/h11-13,18-19,22,28H,7-8,14-17H2,1-6H3/t18-,19+,22+/m1/s1	BYBGYSIHVXXZCT-DXIQSLLYSA-N				lincs	LSM-25485;	;formula	C24H37N3O5S
chebi:97034				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester		509.598	C27H35N5O5	WIMCLPXWPPGBKL-UMEGOILYSA-N	InChI=1S/C27H35N5O5/c1-19-15-31(20(2)17-33)26(34)12-7-13-32-22(14-28-29-32)18-36-25(19)16-30(3)27(35)37-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,14,19-20,25,33H,7,12-13,15-18H2,1-3H3/t19-,20-,25-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)[C@H](C)CO		chebi:24995		lincs	LSM-8413;	;formula	C27H35N5O5
chebi:8605				Pseudohypericin		Pseudohypericin	YXBUQQDFTYOHQI-UHFFFAOYSA-N	520.444	Cc1cc(O)c2c3c1c1c(CO)cc(O)c4c1c1c5c(c(O)cc(O)c5c4=O)c4c(O)cc(O)c(c4c31)c2=O	InChI=1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31-37H,6H2,1H3	C30H16O9				cas	55954-61-5;	;kegg	C10392;	;knapsack	C00002855;	;formula	C30H16O9
chebi:68013				nigrasin B		InChI=1S/C25H26O8/c1-12(2)7-8-24-15-6-5-13(26)9-17(15)33-25(24,30)22(29)20-18(32-24)11-16-14(21(20)28)10-19(27)23(3,4)31-16/h5-7,9,11,19,26-28,30H,8,10H2,1-4H3/t19-,24+,25+/m0/s1	ZLKLBRDQEVVKPJ-QTLGCAHFSA-N	C25H26O8	454.46910	(3S*,6aS,11bR)-3,5,6a,9-tetrahydroxy-2,2-dimethyl-11b-(3-methylbut-2-en-1-yl)-3,4,6a,11b-tetrahydro-2H,6H-[1]benzofuro[3,2-b]pyrano[3,2-g]chromen-6-one	CC(C)=CC[C@]12Oc3cc4OC(C)(C)[C@@H](O)Cc4c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc21				reaxys	21444293;	;formula	C25H26O8;	;pmid	21401118
chebi:67392				pterolinus J		InChI=1S/C17H18O5/c1-20-16-7-10(3-4-13(16)18)11-5-6-22-15-9-17(21-2)14(19)8-12(11)15/h3-4,7-9,11,18-19H,5-6H2,1-2H3	JPDDZHNDOWJDCD-UHFFFAOYSA-N	4-(4-Hydroxy-3-methoxyphenyl)-7-methoxy-6-chromanol	COc1cc(ccc1O)C1CCOc2cc(OC)c(O)cc12	C17H18O5	302.32180				pmid	21488654;	;formula	C17H18O5
chebi:55469				N-acetyl-2-arylethylamine		C4H8NOR	CC(=O)NCC[*]	N-acetyl-2-arylethylamines	86.11240	N-acetyl-2-arylethylamine		chebi:22160		kegg	C15535;	;formula	C4H8NOR
chebi:109017				4-methoxy-N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-thiazolyl]benzamide		UJKSYWKIKCDVGW-UHFFFAOYSA-N	COC1=CC=C(C=C1)C2=C(N=C(S2)NC(=O)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)[N+](=O)[O-]	461.492	C24H19N3O5S	InChI=1S/C24H19N3O5S/c1-31-19-11-5-16(6-12-19)22-21(15-3-9-18(10-4-15)27(29)30)25-24(33-22)26-23(28)17-7-13-20(32-2)14-8-17/h3-14H,1-2H3,(H,25,26,28)				lincs	LSM-20415;	;formula	C24H19N3O5S
chebi:18210		chebi:5838	chebi:14427		hyponitrite(2-)		diazenediolate	NFMHSPWHNQRFNR-UHFFFAOYSA-L	2,3-diazy-1,4-dioxy-[4]catenate(2-)	[O-]N=N[O-]	N2O2	[ON=NO](2-)	InChI=1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)/p-2	bis(oxidonitrate)(N--N)(2-)	hyponitrite	[N2O2](2-)	dioxido-1kappaO,2kappaO-dinitrate(N--N)(2-)	60.01228	Hyponitrite				kegg	C01818;	;gmelin	130273;	;formula	N2O2
chebi:112385				3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-1H-indole-2-carboxylic acid methyl ester		C22H17N3O6	InChI=1S/C22H17N3O6/c1-30-13-9-7-12(8-10-13)25-20(27)16(19(26)24-22(25)29)11-15-14-5-3-4-6-17(14)23-18(15)21(28)31-2/h3-11,23H,1-2H3,(H,24,26,29)	419.388	COC1=CC=C(C=C1)N2C(=O)C(=CC3=C(NC4=CC=CC=C43)C(=O)OC)C(=O)NC2=O	GRGGCAJTHAXZHH-UHFFFAOYSA-N		chebi:46867		lincs	LSM-23797;	;formula	C22H17N3O6
chebi:131233				5-[(carbamimidoylthio)methyl]-2-(3-methylbutoxy)benzoic acid methyl ester		KTRMCWILXYBTEP-UHFFFAOYSA-N	C15H22N2O3S	310.413	CC(C)CCOC1=C(C=C(C=C1)CSC(=N)N)C(=O)OC	InChI=1S/C15H22N2O3S/c1-10(2)6-7-20-13-5-4-11(9-21-15(16)17)8-12(13)14(18)19-3/h4-5,8,10H,6-7,9H2,1-3H3,(H3,16,17)		chebi:36054		lincs	LSM-15344;	;formula	C15H22N2O3S
chebi:9524				Thermospine		InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11?,12?,13-/m0/s1	FQEQMASDZFXSJI-BPCQOVAHSA-N	244.333	C15H20N2O	(-)-Thermopsine	Thermospine	O=c1cccc2[C@H]3C[C@H](Cn12)[C@@H]1CCCCN1C3				cas	486-90-8;	;kegg	C10789;	;knapsack	C00002238;	;formula	C15H20N2O
chebi:119044				2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide		InChI=1S/C22H31F3N4O4/c23-22(24,25)15-3-5-16(6-4-15)27-21(32)28-18-8-7-17(33-19(18)14-30)13-20(31)26-9-12-29-10-1-2-11-29/h3-6,17-19,30H,1-2,7-14H2,(H,26,31)(H2,27,28,32)/t17-,18+,19-/m1/s1	C22H31F3N4O4	SLCLMSLRMDGYCU-CEXWTWQISA-N	C1CCN(C1)CCNC(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	472.502				lincs	LSM-30493;	;formula	C22H31F3N4O4
chebi:52650				leptomycin A		Jildamycin	C[C@H](C\\C=C\\C(\\C)=C\\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\\C(C)=C\\C(O)=O)\\C=C(/C)\\C=C\\[C@@H]1OC(=O)C=C[C@@H]1C	526.70400	Antibiotic PD 118607	Antibiotic ATS 1287A	(2E,10E,12E,16Z,18E)-(R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-((2S,3S)-3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-8-oxo-nonadeca-2,10,12,16,18-pentaenoic acid	QECBVZBMGUAZDL-JSADDXMJSA-N	(2E,5S,6R,7S,9R,10E,12E,15R,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid	C32H46O6	InChI=1S/C32H46O6/c1-20(16-22(3)12-14-28-24(5)13-15-30(35)38-28)10-9-11-21(2)17-25(6)31(36)27(8)32(37)26(7)18-23(4)19-29(33)34/h9,11-17,19-20,24-28,32,37H,10,18H2,1-8H3,(H,33,34)/b11-9+,14-12+,21-17+,22-16+,23-19+/t20-,24+,25-,26+,27-,28+,32-/m1/s1		chebi:52651		cas	87081-36-5;	;reaxys	13029203;	;formula	C32H46O6;	;pmid	4077736	6874585	6874586
chebi:101191				2-[(1S,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		InChI=1S/C27H34FN3O6S/c28-18-4-7-21(8-5-18)38(34,35)30-19-6-9-24-22(14-19)23-15-20(36-25(17-32)27(23)37-24)16-26(33)29-10-13-31-11-2-1-3-12-31/h4-9,14,20,23,25,27,30,32H,1-3,10-13,15-17H2,(H,29,33)/t20-,23-,25-,27+/m0/s1	547.641	C27H34FN3O6S	C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	PHBUKTREHITDBU-WHTZKJIOSA-N		chebi:35358		lincs	LSM-12560;	;formula	C27H34FN3O6S
chebi:64403				8-(6-aminohexylamino) 3',5'-cyclic AMP		8-(6-aminohexylamino)adenosine 3',5'-cyclic monophosphate	8-AHA-cAMP	8-(6-aminohexylamino)adenosine-3',5'-cyclic monophosphate	8-(6-aminohexylamino)adenosine 3',5'-(hydrogen phosphate)	443.39470	8-(6-aminohexylamino)adenosine 3',5'-(cyclic)phosphate	WCWLOZYNRVLFOG-SDBHATRESA-N	InChI=1S/C16H26N7O6P/c17-5-3-1-2-4-6-19-16-22-10-13(18)20-8-21-14(10)23(16)15-11(24)12-9(28-15)7-27-30(25,26)29-12/h8-9,11-12,15,24H,1-7,17H2,(H,19,22)(H,25,26)(H2,18,20,21)/t9-,11-,12-,15-/m1/s1	8-(6-aminohexylamino)adenosine-3,5-cyclic monophosphate	NCCCCCCNc1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O	C16H26N7O6P		chebi:19834		pmid	19119138;	;formula	C16H26N7O6P
chebi:2945				azaleatin		5-O-methylquercetin	C16H12O7	2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-4H-chromen-4-one	InChI=1S/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3	RJBAXROZAXAEEM-UHFFFAOYSA-N	316.26230	COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12	Quercetin 5-methyl ether	2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-4H-1-benzopyran-4-one		chebi:25401	chebi:52267		wikipedia	Azaleatin;	;kegg	C10022;	;formula	C16H12O7;	;lipid_maps_instance	LMPK12112546;	;cas	529-51-1;	;reaxys	333664;	;knapsack	C00004633
chebi:131322				(6R,7R,8S)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C22H23FN2O4/c1-29-13-21(28)24-10-18-22(19(12-26)25(18)20(27)11-24)15-8-6-14(7-9-15)16-4-2-3-5-17(16)23/h2-9,18-19,22,26H,10-13H2,1H3/t18-,19+,22+/m0/s1	COCC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=CC=C4F	398.428	C22H23FN2O4	ZZVYHDNDRLPCJL-NNMXDRDESA-N				lincs	LSM-40642;	;formula	C22H23FN2O4
chebi:16500		chebi:11290	chebi:676		1-phosphatidyl-1D-myo-inositol 5-phosphate		1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-5'-phosphate)	C11H18O16P2R2	PtdIns-5-P	1-O-(3-sn-phosphatidyl)-1D-myo-inositol 5-(dihydrogen phosphate)	1-Phosphatidyl-1D-myo-inositol 5-phosphate	1-phosphatidyl-1D-myo-inositol 5-phosphate	PtdIns5P	PIP	468.19850	[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC([*])=O		chebi:37329		kegg	C11557;	;pmid	6095072;	;formula	C11H18O16P2R2
chebi:17226		chebi:8894	chebi:26582	chebi:8895	chebi:15055		rosmarinic acid		3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid	360.31480	R-(+)-2-(3,4-Dihydroxycinnamoyloxy)-3-(3,4-dihydroxyphenyl)propionic acid	InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+	DOUMFZQKYFQNTF-ZZXKWVIFSA-N	OC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)\\C=C\\c1ccc(O)c(O)c1	C18H16O8	alpha-(((3,4-Dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-3,4-dihydroxy- benzenepropanoic acid		chebi:33308	chebi:25384		cas	537-15-5;	;pmid	23016274	23381830	21838541	24085626	12482446	22439433	20071057	23116643	23122135	23548128	24262570	24097334	21364781	22236574	23414442;	;formula	C18H16O8
chebi:20552				5-bromouracil		5-bromo-2,4(1H,3H)-pyrimidinedione	Brc1c[nH]c(=O)[nH]c1=O	InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)	1,2,3,4-tetrahydro-5-bromo-2,4-pyrimidinedione	5-bromopyrimidine-2,4(1H,3H)-dione	190.98300	C4H3BrN2O2	bromouracil	LQLQRFGHAALLLE-UHFFFAOYSA-N				cas	51-20-7;	;beilstein	127176;	;gmelin	486432;	;pmid	3950402;	;formula	C4H3BrN2O2
chebi:28241		chebi:7918	chebi:25852		papaverine		C20H21NO4	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC	InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3	1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline	339.38500	XQYZDYMELSJDRZ-UHFFFAOYSA-N		chebi:51681		wikipedia	Papaverine;	;lincs	LSM-2338;	;kegg	C06533	D07425;	;formula	C20H21NO4;	;cas	58-74-2;	;metacyc	CPD-15742;	;knapsack	C00027467	C00001899;	;pdbechem	EV1;	;pmid	24414229	11971205;	;hmdb	HMDB15245;	;drugbank	DB01113;	;reaxys	312930
chebi:131923				salubrinal		LCOIAYJMPKXARU-VAWYXSNFSA-N	InChI=1S/C21H17Cl3N4OS/c22-21(23,24)19(27-17(29)12-11-14-6-2-1-3-7-14)28-20(30)26-16-10-4-8-15-9-5-13-25-18(15)16/h1-13,19H,(H,27,29)(H2,26,28,30)/b12-11+	(2E)-3-phenyl-N-{2,2,2-trichloro-1-[(quinolin-8-ylcarbamothioyl)amino]ethyl}acrylamide	479.812	C21H17Cl3N4OS	C=1C=2C(C(=CC1)NC(NC(NC(/C=C/C=3C=CC=CC3)=O)C(Cl)(Cl)Cl)=S)=NC=CC2		chebi:35412	chebi:37622		wikipedia	Salubrinal;	;formula	C21H17Cl3N4OS;	;cas	405060-95-9;	;patent	EP2589593;	;pmid	25435425	25977571	22610062	27131989	25582550	25030410	23824972	26505387	24728926	27123756	24418467	26889171	26021511	26328492	25619567	26193263	23178987	23603983	25230871	23473976	15705855	25882497	26743901	23816340	25816071	25157407;	;reaxys	13925629
chebi:109900				N-[[(2S,3R)-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		PQYRKZJHUJLFNK-WHSLLNHNSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO	C24H30FN3O5	459.511	InChI=1S/C24H30FN3O5/c1-15-11-28(16(2)13-29)24(31)19-9-17(18-7-5-6-8-20(18)25)10-26-23(19)33-21(15)12-27(3)22(30)14-32-4/h5-10,15-16,21,29H,11-14H2,1-4H3/t15-,16-,21-/m1/s1				lincs	LSM-21327;	;formula	C24H30FN3O5
chebi:37046				p-menth-8-en-3-one		CC1CCC(C(C)=C)C(=O)C1	p-menth-8-en-3-one	152.23344	1-Methyl-4-isopropenyl-3-cyclohexanone	C10H16O	RMIANEGNSBUGDJ-UHFFFAOYSA-N	5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-one	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3	Isopulegone				cas	29606-79-9;	;formula	C10H16O
chebi:6031				isonicotinamide		isn	C6H6N2O	NC(=O)c1ccncc1	pyridine-4-carboxylic acid amide	isonicotinamide	4-carbamoylpyridine	VFQXVTODMYMSMJ-UHFFFAOYSA-N	InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)	Isonicotinamide	4-pyridinecarboxamide	122.12460	isonicotinic acid amide	Isonicotineamide	pyridine-4-carboxamide		chebi:25529		wikipedia	Isonicotinamide;	;cas	1453-82-3;	;lincs	LSM-37066;	;kegg	C02421;	;formula	C6H6N2O;	;gmelin	3038;	;beilstein	2173;	;pmid	24246675;	;reaxys	2173
chebi:109757				4-[[(2,3-dihydro-1H-inden-1-ylamino)-sulfanylidenemethyl]amino]benzoic acid methyl ester		FWRVALXMNQZUCK-UHFFFAOYSA-N	C18H18N2O2S	326.414	COC(=O)C1=CC=C(C=C1)NC(=S)NC2CCC3=CC=CC=C23	InChI=1S/C18H18N2O2S/c1-22-17(21)13-6-9-14(10-7-13)19-18(23)20-16-11-8-12-4-2-3-5-15(12)16/h2-7,9-10,16H,8,11H2,1H3,(H2,19,20,23)		chebi:36054		lincs	LSM-21185;	;formula	C18H18N2O2S
chebi:119398				LSM-30847		C27H35N3O5S	513.651	WFOXSFCEMNKJBZ-IECBHUPTSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C)C4=CC=CC=C4N2C)[C@H](C)CO	InChI=1S/C27H35N3O5S/c1-18-14-30(19(2)16-31)27(32)26-25(22-12-8-9-13-23(22)29(26)4)21-11-7-6-10-20(21)17-35-24(18)15-28(3)36(5,33)34/h6-13,18-19,24,31H,14-17H2,1-5H3/t18-,19-,24+/m1/s1		chebi:46867		lincs	LSM-30847;	;formula	C27H35N3O5S
chebi:119567				N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridinecarboxamide		InChI=1S/C28H33N3O5S/c1-19-9-5-6-10-23(19)22-12-13-27-25(15-22)36-26(17-30(4)28(33)24-11-7-8-14-29-24)20(2)16-31(21(3)18-32)37(27,34)35/h5-15,20-21,26,32H,16-18H2,1-4H3/t20-,21-,26+/m0/s1	523.646	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)C(=O)C4=CC=CC=N4)[C@@H](C)CO	C28H33N3O5S	UWPUNYQEQGJQBN-ISJBWFOZSA-N		chebi:25529		lincs	LSM-31014;	;formula	C28H33N3O5S
chebi:32373		chebi:11978	chebi:12007	chebi:20347		4-coumarate		4-hydroxycinnamate anion	p-coumarate	3-(4-hydroxyphenyl)acrylate	4-coumarate	163.15008	C9H7O3	[H]C(=Cc1ccc(O)cc1)C([O-])=O	3-(4-hydroxyphenyl)prop-2-enoate	InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1	NGSWKAQJJWESNS-UHFFFAOYSA-M		chebi:23399		gmelin	2565912;	;formula	C9H7O3;	;reaxys	12142331
chebi:33917		chebi:2558		aldohexose		aldohexose	aldohexoses		chebi:15693		formula	
chebi:109103				N-(4-anilinophenyl)-2-methylpropanamide		InChI=1S/C16H18N2O/c1-12(2)16(19)18-15-10-8-14(9-11-15)17-13-6-4-3-5-7-13/h3-12,17H,1-2H3,(H,18,19)	C16H18N2O	254.328	CC(C)C(=O)NC1=CC=C(C=C1)NC2=CC=CC=C2	YBTHMBDFFKSYMV-UHFFFAOYSA-N		chebi:13248		lincs	LSM-20501;	;formula	C16H18N2O
chebi:87660				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)]-alpha-D-Man-(1->6)-[beta-D-GlcNAc-(1->4)]-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	N-acetyl-beta-D-glucosaminyl-(1->4)-{N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl-(1->6)}-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@]7(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	3083.77770	GVXMEZVEBDVLMJ-DINBXXGESA-N	C117H191N9O85	InChI=1S/C117H191N9O85/c1-28(140)118-55-37(149)10-115(112(177)178,206-91(55)64(155)40(152)13-127)209-94-70(161)45(18-132)187-106(81(94)172)198-86-49(22-136)191-101(60(75(86)166)123-33(6)145)183-26-53-69(160)80(171)98(204-104-62(125-35(8)147)77(168)87(51(24-138)193-104)199-107-82(173)95(71(162)46(19-133)188-107)210-116(113(179)180)11-38(150)56(119-29(2)141)92(207-116)65(156)41(153)14-128)110(195-53)184-27-54-90(202-102-59(122-32(5)144)73(164)67(158)43(16-130)186-102)97(84(175)109(196-54)201-89-50(23-137)192-103(61(76(89)167)124-34(7)146)197-85-48(21-135)185-100(176)58(74(85)165)121-31(4)143)203-111-99(79(170)68(159)44(17-131)190-111)205-105-63(126-36(9)148)78(169)88(52(25-139)194-105)200-108-83(174)96(72(163)47(20-134)189-108)211-117(114(181)182)12-39(151)57(120-30(3)142)93(208-117)66(157)42(154)15-129/h37-111,127-139,149-176H,10-27H2,1-9H3,(H,118,140)(H,119,141)(H,120,142)(H,121,143)(H,122,144)(H,123,145)(H,124,146)(H,125,147)(H,126,148)(H,177,178)(H,179,180)(H,181,182)/t37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70-,71-,72-,73+,74+,75+,76+,77+,78+,79-,80-,81+,82+,83+,84-,85+,86+,87+,88+,89+,90+,91+,92+,93+,94-,95-,96-,97+,98-,99-,100+,101+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111+,115-,116-,117-/m0/s1	Neu5Aca2-3Galb1-4GlcNAcb1-6(Neu5Aca2-3Galb1-4GlcNAcb1-2)Mana1-6(GlcNAcb1-4)(Neu5Aca2-3Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-{5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)}-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose				pmid	25568069;	;formula	C117H191N9O85
chebi:96992				1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea		C28H37N7O5	551.638	GHLJLHKVBJDFKH-TYBLODHISA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@@H](C)CO	InChI=1S/C28H37N7O5/c1-20-16-34(21(2)18-36)27(37)11-7-13-35-23(15-30-32-35)19-39-25(20)17-33(3)28(38)31-22-8-6-9-24(14-22)40-26-10-4-5-12-29-26/h4-6,8-10,12,14-15,20-21,25,36H,7,11,13,16-19H2,1-3H3,(H,31,38)/t20-,21+,25-/m1/s1		chebi:24995		lincs	LSM-8371;	;formula	C28H37N7O5
chebi:3573				Chamazulene		Chamazulene	184.277	CCc1ccc(C)c2ccc(C)c2c1	C14H16	InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3	GXGJIOMUZAGVEH-UHFFFAOYSA-N				cas	529-05-5;	;kegg	C09633;	;knapsack	C00003114;	;formula	C14H16
chebi:120468				3-(1-benzimidazolylmethyl)-6-[(4-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole		392.436	COC1=CC=C(C=C1)OCC2=NN3C(=NN=C3S2)CN4C=NC5=CC=CC=C54	C19H16N6O2S	FZZWTGRGGPGPLE-UHFFFAOYSA-N	InChI=1S/C19H16N6O2S/c1-26-13-6-8-14(9-7-13)27-11-18-23-25-17(21-22-19(25)28-18)10-24-12-20-15-4-2-3-5-16(15)24/h2-9,12H,10-11H2,1H3				lincs	LSM-31911;	;formula	C19H16N6O2S
chebi:3231				butamben		Butoform	n-butyl p-aminobenzoate	butyl 4-aminobenzoate	butyl aminobenzoate	butyl p-aminobenzoate	InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3	C11H15NO2	CCCCOC(=O)c1ccc(N)cc1	Scuroform	4-aminobenzoic acid butyl ester	Butesin	BAB	p-aminobenzoic acid butyl ester	IUWVALYLNVXWKX-UHFFFAOYSA-N	Planoform	193.24230	Scuroforme	4-(butoxycarbonyl)aniline		chebi:46668	chebi:36054		wikipedia	Butamben;	;lincs	LSM-5413;	;kegg	D00730	C07875;	;formula	C11H15NO2;	;cas	94-25-7;	;patent	GB252870	US1440652;	;pmid	18499609	22133806	24486399	15920194	2393134	9690593	7793660	15923341	16368819	9009953;	;reaxys	1211465
chebi:79156				oscr#34		C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O	444.64500	InChI=1S/C25H48O6/c1-21-22(26)20-23(27)25(31-21)30-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24(28)29/h21-23,25-27H,2-20H2,1H3,(H,28,29)/t21-,22+,23+,25+/m0/s1	19-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-nonadecanoic acid	C25H48O6	DUCJPMRHUUCBAA-XJTUCQONSA-N	19-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]nonadecanoic acid		chebi:25384		smid	oscr%2334;	;cas	1355682-39-1;	;reaxys	22233487;	;formula	C25H48O6;	;pmid	22239548
chebi:46615				adonitoxigenin		404.49658	C23H32O6	InChI=1S/C23H32O6/c1-21-6-5-16-17(3-2-14-9-15(25)4-7-22(14,16)12-24)23(21,28)10-18(26)20(21)13-8-19(27)29-11-13/h8,12,14-18,20,25-26,28H,2-7,9-11H2,1H3/t14-,15+,16+,17-,18+,20+,21-,22-,23+/m1/s1	IMQSXGFUSQSPIM-IMLMFIFQSA-N	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@H](O)C2)C=O	Glaucorigenin	3beta,14,16beta-trihydroxy-19-oxo-5beta-card-20(22)-enolide		chebi:38149	chebi:131565	chebi:36836		cas	468-17-7;	;beilstein	56480;	;formula	C23H32O6
chebi:51054				(R)-idazoxan		C11H12N2O2	InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)/t10-/m0/s1	204.226	O1C2=C(O[C@](C=3NCCN3)(C1)[H])C=CC=C2	HPMRFMKYPGXPEP-JTQLQIEISA-N	2-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-4,5-dihydro-1H-imidazole		chebi:5862		formula	C11H12N2O2
chebi:69386				neotuberostemonine		(2S,7aR,8R,8aR,11S,11aR,11bS,11cR)-8-Ethyl-11-methyl-2-[(2S,4S)-4-methyl-5-oxotetrahydro-2-furanyl]dodecahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(2H)-one	GYOGHROCTSEKDY-UEIGSNQUSA-N	[H][C@]1(C[C@H](C)C(=O)O1)[C@]1([H])C[C@@]2([H])[C@]3([H])[C@H](C)C(=O)O[C@]3([H])[C@H](CC)[C@@]3([H])CCCCN1[C@@]23[H]	375.50170	C22H33NO4	InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16-,17-,18-,19+,20+/m0/s1				pmid	21902195;	;formula	C22H33NO4
chebi:118572				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide		390.477	CN1CCN(CC1)C(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3	InChI=1S/C20H30N4O4/c1-23-8-10-24(11-9-23)20(27)13-16-5-6-17(18(14-25)28-16)22-19(26)12-15-4-2-3-7-21-15/h2-4,7,16-18,25H,5-6,8-14H2,1H3,(H,22,26)/t16-,17-,18-/m1/s1	HBUPPCLFCIMQJL-KZNAEPCWSA-N	C20H30N4O4				lincs	LSM-30021;	;formula	C20H30N4O4
chebi:57942				chlorophyllide a(1-)		613.96600	C35H33MgN4O5	CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2	chlorophyllide a anion	InChI=1S/C35H36N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,17,21,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-3/t17-,21-,31+;/m0./s1	ANWUQYTXRXCEMZ-NYABAGMLSA-K				formula	C35H33MgN4O5
chebi:131416				DG(18:0/16:0)		DAG(18:0/16:0)	diacylglycerol(18:0/16:0)		chebi:86974		pmid	23475189
chebi:94334				6-[(2-amino-1-oxo-2-phenylethyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C	349.406	AVKUERGKIZMTKX-UHFFFAOYSA-N	C16H19N3O4S		chebi:17334		lincs	LSM-4982;	;formula	C16H19N3O4S
chebi:96491				N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide		InChI=1S/C28H38N2O7S/c1-19-16-30(20(2)18-31)38(33,34)27-9-8-23(22-6-5-7-24(14-22)35-4)15-25(27)37-26(19)17-29(3)28(32)21-10-12-36-13-11-21/h5-9,14-15,19-21,26,31H,10-13,16-18H2,1-4H3/t19-,20+,26+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	C28H38N2O7S	546.678	HDWGWTYDTDHGLT-OUDXUNEISA-N		chebi:51683		lincs	LSM-7870;	;formula	C28H38N2O7S
chebi:37186				lead tetrafluoride		283.19361	lead fluoride	tetrafluoroplumbane	tetrafluoridolead	lead tetrafluoride	F4Pb	lead(IV) fluoride	YAFKGUAJYKXPDI-UHFFFAOYSA-J	F[Pb](F)(F)F	[PbF4]	PbF4	InChI=1S/4FH.Pb/h4*1H;/q;;;;+4/p-4				cas	7783-59-7;	;gmelin	2498;	;formula	F4Pb;	;molbase	1361
chebi:90255				4-nitrophenyl beta-L-fucoside		O1[C@H]([C@H]([C@H]([C@@H]([C@H]1OC=2C=CC(=CC2)[N+]([O-])=O)O)O)O)C	C12H15NO7	p-Nitrophenyl 6-deoxy-beta-L-galactopyranoside	4-nitrophenyl beta-L-fucopyranoside	285.250	YILIDCGSXCGACV-NFOQIUCISA-N	4-nitrophenyl 6-deoxy-beta-L-galactopyranoside	InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-4-2-7(3-5-8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12+/m0/s1	p-nitrophenyl beta-L-fucoside		chebi:75887		cas	22153-71-5;	;reaxys	1291393;	;formula	C12H15NO7
chebi:73661				Thr-Pro-Tyr		YGZWVPBHYABGLT-KJEVXHAQSA-N	C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	T-P-Y	L-threonyl-L-prolyl-L-tyrosine	379.40760	InChI=1S/C18H25N3O6/c1-10(22)15(19)17(25)21-8-2-3-14(21)16(24)20-13(18(26)27)9-11-4-6-12(23)7-5-11/h4-7,10,13-15,22-23H,2-3,8-9,19H2,1H3,(H,20,24)(H,26,27)/t10-,13+,14+,15+/m1/s1	L-Thr-L-Pro-L-Tyr	TPY	C18H25N3O6		chebi:47923		formula	C18H25N3O6
chebi:91409				N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxo-3-pyridinecarboxamide		VNBRGSXVFBYQNN-UHFFFAOYSA-N	C25H19ClF2N4O4	InChI=1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33)	CCOC1=C(C(=O)N(C=C1)C2=CC=C(C=C2)F)C(=O)NC3=CC(=C(C=C3)OC4=C(C(=NC=C4)N)Cl)F	512.893				lincs	LSM-1144;	;formula	C25H19ClF2N4O4
chebi:89454				17-hydroxypregnenolone 3-sulfate		17-Hydroxypregnenolone sulfate	C1[C@@]2([C@]3(CC[C@]4(C)[C@](CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS(O)(=O)=O)[H])[H])(C(C)=O)O)[H])C	17-Hydroxy-pregnenolone sulphate	17-Hydroxy-pregnenolone sulfate	C21H32O6S	InChI=1S/C21H32O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23H,5-12H2,1-3H3,(H,24,25,26)/t15-,16+,17-,18-,19-,20-,21-/m0/s1	17-Hydroxypregnenolone sulphate	OMOKWYAQVYBHMG-TVWVXWENSA-N	17-hydroxy-20-oxopregn-5-en-3beta-yl hydrogen sulfate	(3beta)-17-hydroxy-20-oxopregn-5-en-3-yl hydrogen sulfate	17-Hydroxypregnenolone 3-sulphate	17alpha-Hydroxypregnenolone sulfate	412.542		chebi:16158	chebi:36885		hmdb	HMDB00416;	;formula	C21H32O6S;	;lipid_maps_instance	LMST05020021;	;cas	28901-70-4;	;pmid	3260857	3208699	4054406	14264252	17298837	4076471	14163950;	;reaxys	5774387
chebi:57667				dADP(3-)		dADP	DAEAPNUQQAICNR-RRKCRQDMSA-K	deoxyadenosine diphosphate(3-)	dADP trianion	InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1	2'-deoxy-5'-O-[(phosphonatooxy)phosphinato]adenosine	Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1	2'-deoxyadenosine 5'-diphosphate(3-)	2'-deoxyadenosine 5'-diphosphate	C10H12N5O9P2	408.17790				beilstein	11523262;	;reaxys	18602859;	;formula	C10H12N5O9P2
chebi:86028				17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA(4-)		InChI=1S/C43H66N7O19P3S/c1-23(43(57)14-10-28-26-7-6-24-18-25(51)8-12-41(24,4)27(26)9-13-42(28,43)5)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h18,21-23,26-29,32-34,38,53-54,57H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-4/t23-,26-,27+,28+,29-,32-,33-,34+,38-,41+,42+,43?/m1/s1	17-hydroxy-3-oxopregn-4-en-20-carboxy-coenzyme A(4-)	17-hydroxy-3-ketopregn-4-en-20-carboxy-CoA(4-)	17-hydroxy-3-ketopregn-4-en-20-carboxy-coenzyme A(4-)	17-hydroxy-3-oxo-23,24-bisnor-chol-4-en-22-oyl-CoA	UDFHRLPTSACVPG-NSEVOGSXSA-J	1105.97600	C43H62N7O19P3S	C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C		chebi:131622		formula	C43H62N7O19P3S
chebi:67779				Trigonosin A		VOVLVSQLMDTVFG-IHORLDMESA-N	590.66010	[H][C@@]12O[C@]1(C)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1	InChI=1S/C34H38O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-15,18-19,22-27,29,35,37-38H,1,16H2,2-5H3/t18-,19+,22+,23-,24-,25-,26-,27+,29+,30-,31+,32-,33-,34?/m0/s1	(1R,2R,4S,5S,6R,7S,8R,10S,11S,12R,16S,17S,18R)-5,6,7-Trihydroxy-16-isopropenyl-4,8,18-trimethyl-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.0[1,11].0[2,6].0[8,10].0[12,16]]nonadec-17-yl benzoate	C34H38O9				pmid	21192108;	;formula	C34H38O9
chebi:122271				N-[(2S,3R,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-4-chlorobenzenesulfonamide		KZMUEAIOUSMXHL-MRVWCRGKSA-N	C1C[C@H]([C@H](O[C@H]1CCN)CO)NS(=O)(=O)C2=CC=C(C=C2)Cl	C14H21ClN2O4S	348.847	InChI=1S/C14H21ClN2O4S/c15-10-1-4-12(5-2-10)22(19,20)17-13-6-3-11(7-8-16)21-14(13)9-18/h1-2,4-5,11,13-14,17-18H,3,6-9,16H2/t11-,13-,14-/m1/s1				lincs	LSM-33714;	;formula	C14H21ClN2O4S
chebi:107709				4-(2,4-dichlorophenoxy)-N-[(3-nitrophenyl)methylideneamino]butanamide		396.225	C1=CC(=CC(=C1)[N+](=O)[O-])C=NNC(=O)CCCOC2=C(C=C(C=C2)Cl)Cl	InChI=1S/C17H15Cl2N3O4/c18-13-6-7-16(15(19)10-13)26-8-2-5-17(23)21-20-11-12-3-1-4-14(9-12)22(24)25/h1,3-4,6-7,9-11H,2,5,8H2,(H,21,23)	C17H15Cl2N3O4	BQGSDVXXDGEJJH-UHFFFAOYSA-N				lincs	LSM-19088;	;formula	C17H15Cl2N3O4
chebi:91461				(2R)-2-amino-3-[(triphenylmethyl)thio]propanoic acid		363.475	InChI=1S/C22H21NO2S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m0/s1	DLMYFMLKORXJPO-FQEVSTJZSA-N	C22H21NO2S	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SC[C@@H](C(=O)O)N				lincs	LSM-1218;	;formula	C22H21NO2S
chebi:105521				1-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea		InChI=1S/C11H12F3N3S/c1-7(16-17-10(18)15-2)8-4-3-5-9(6-8)11(12,13)14/h3-6H,1-2H3,(H2,15,17,18)	C11H12F3N3S	VYCVYQBPBQHUNX-UHFFFAOYSA-N	CC(=NNC(=S)NC)C1=CC(=CC=C1)C(F)(F)F	275.295				lincs	LSM-16884;	;formula	C11H12F3N3S
chebi:112768				2,2-dimethyl-N-[[4-(pyridin-4-ylmethyl)anilino]-sulfanylidenemethyl]propanamide		CC(C)(C)C(=O)NC(=S)NC1=CC=C(C=C1)CC2=CC=NC=C2	InChI=1S/C18H21N3OS/c1-18(2,3)16(22)21-17(23)20-15-6-4-13(5-7-15)12-14-8-10-19-11-9-14/h4-11H,12H2,1-3H3,(H2,20,21,22,23)	C18H21N3OS	327.446	JTAITUFLRFKVAU-UHFFFAOYSA-N				lincs	LSM-24178;	;formula	C18H21N3OS
chebi:65302				phosphatidylcholine 30:1		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	GPCho(30:1)	PC 30:1	PC(30:1)	phosphatidylcholine(30:1)	C38H74NO8P		chebi:57643		formula	C38H74NO8P
chebi:45149				(5-tert-butyl-1,3,4-oxadiazol-2-yl)[(2R)-pyrrolidin-2-yl]methanone		C11H17N3O2	(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)[(2R)-PYRROLIDIN-2-YL]METHANONE	InChI=1S/C11H17N3O2/c1-11(2,3)10-14-13-9(16-10)8(15)7-5-4-6-12-7/h7,12H,4-6H2,1-3H3/t7-/m0/s1	[H]N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)c1nnc(o1)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]	(5-tert-butyl-1,3,4-oxadiazol-2-yl)[(2S)-pyrrolidin-2-yl]methanone	YUKGJYBQODPVBL-ZETCQYMHSA-N	223.27170				pdbechem	PTB;	;formula	C11H17N3O2
chebi:127042				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide		OJWZSZMXEDUVHM-KHCICDEESA-N	C25H37N5O7S	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4)[C@H](C)CO	551.658	InChI=1S/C25H37N5O7S/c1-18-14-29(19(2)16-31)25(32)6-4-9-30-20(13-26-27-30)17-37-24(18)15-28(3)38(33,34)21-7-8-22-23(12-21)36-11-5-10-35-22/h7-8,12-13,18-19,24,31H,4-6,9-11,14-17H2,1-3H3/t18-,19-,24-/m1/s1		chebi:24995		lincs	LSM-38605;	;formula	C25H37N5O7S
chebi:42646				flaviolin		2,5,7-trihydroxynaphthalene-1,4-dione	206.15164	FLAVIOLIN	RROPNRTUMVVUED-UHFFFAOYSA-N	Oc1cc(O)c2C(=O)C=C(O)C(=O)c2c1	InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H	4,5,7-trihydroxynaphthalene-1,2-dione	2,5,7-Trihydroxy-1,4-naphthalenedione	C10H6O5		chebi:132157		pmid	20351110;	;beilstein	2051866;	;pdbechem	FLV;	;kegg	C18012;	;formula	C10H6O5;	;cas	479-05-0;	;reaxys	2051866;	;metacyc	CPD-10679
chebi:32859				valinate		valinate	CC(C)C(N)C([O-])=O	val(-)	InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1	116.13844	2-amino-3-methylbutanoate	valine anion	KZSNJWFQEVHDMF-UHFFFAOYSA-M	C5H10NO2		chebi:63471	chebi:33558		gmelin	49876;	;formula	C5H10NO2
chebi:113692				1-[[(2S,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		InChI=1S/C25H37N5O5/c1-15-12-30(16(2)14-31)23(32)11-19-10-20(28(5)6)8-9-21(19)34-22(15)13-29(7)25(33)26-24-17(3)27-35-18(24)4/h8-10,15-16,22,31H,11-14H2,1-7H3,(H,26,33)/t15-,16-,22-/m1/s1	C25H37N5O5	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@H](C)CO	GPPKFMUWSJEKJP-XCGNWRKASA-N	487.593		chebi:23665		lincs	LSM-25124;	;formula	C25H37N5O5
chebi:21836				N(4)-glycosyl-L-asparagine		N(4)-glycosyl-L-asparagines		chebi:35269	chebi:83822		formula	
chebi:84446				3,4-dihydroxy-5-all-trans-heptaprenylbenzoic acid		630.93930	3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-4,5-dihydroxybenzoic acid	LIEYLSGXGOXYTD-CTBYCIIYSA-N	C42H62O4	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C(O)=O	InChI=1S/C42H62O4/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-38-29-39(42(45)46)30-40(43)41(38)44/h15,17,19,21,23,25,27,29-30,43-44H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,45,46)/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+		chebi:23778		metacyc	CPD-9903;	;formula	C42H62O4
chebi:101744				1-[(2R,3R,6S)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2-methoxyphenyl)urea		COC1=CC=CC=C1NC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCN3C=C(N=N3)C4(CCCC4)O	OLUPXTRBOWIZHH-HQRMLTQVSA-N	459.540	InChI=1S/C23H33N5O5/c1-32-19-7-3-2-6-17(19)24-22(30)25-18-9-8-16(33-20(18)15-29)10-13-28-14-21(26-27-28)23(31)11-4-5-12-23/h2-3,6-7,14,16,18,20,29,31H,4-5,8-13,15H2,1H3,(H2,24,25,30)/t16-,18+,20-/m0/s1	C23H33N5O5				lincs	LSM-13106;	;formula	C23H33N5O5
chebi:4032				Cyclovirobuxine C		416.684	Cyclovirobuxine C	CN[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C	InChI=1S/C27H48N2O/c1-17(29(7)8)22-18(30)15-25(5)20-10-9-19-23(2,3)21(28-6)11-12-26(19)16-27(20,26)14-13-24(22,25)4/h17-22,28,30H,9-16H2,1-8H3/t17-,18+,19-,20-,21-,22-,24+,25-,26+,27-/m0/s1	C27H48N2O	IDOHCEDWHOEHNL-ZUDQDPCPSA-N				cas	30276-35-8;	;kegg	C10801;	;knapsack	C00002247;	;formula	C27H48N2O
chebi:82101				Kelevan		C17H12Cl10O4	634.80500	POSKOXIJDWDKPH-UHFFFAOYSA-N	CCOC(=O)CCC(=O)CC1(O)C2(Cl)C3(Cl)C4(Cl)C5(Cl)C(Cl)(C2(Cl)C3(Cl)C5(Cl)Cl)C14Cl	InChI=1S/C17H12Cl10O4/c1-2-31-7(29)4-3-6(28)5-8(30)9(18)11(20)13(22)10(8,19)14(23)12(9,21)15(11,24)17(26,27)16(13,14)25/h30H,2-5H2,1H3		chebi:25754		cas	4234-79-1;	;kegg	C18962;	;formula	C17H12Cl10O4
chebi:110467				2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		XQYKWCFSNBOVNA-LBJGLMTLSA-N	414.471	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=C4F	C23H27FN2O4	InChI=1S/C23H27FN2O4/c1-26(2)15-7-8-20-17(9-15)18-10-16(29-21(13-27)23(18)30-20)11-22(28)25-12-14-5-3-4-6-19(14)24/h3-9,16,18,21,23,27H,10-13H2,1-2H3,(H,25,28)/t16-,18-,21-,23+/m1/s1				lincs	LSM-21914;	;formula	C23H27FN2O4
chebi:94462				2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-(2-methylpropyl) ester		InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,16,18H,10H2,1-5H3	C20H24N2O6	CC1=NC(=C(C(C1C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OCC(C)C)C	CMRUBVBRILWITQ-UHFFFAOYSA-N	388.415				lincs	LSM-5188;	;formula	C20H24N2O6
chebi:36628				1,8-naphthyridine		1,8-naphthyridine	FLBAYUMRQUHISI-UHFFFAOYSA-N	napy	1,8-pyridopyridine	C8H6N2	1,8-diazanaphthalene	130.14660	InChI=1S/C8H6N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1-6H	c1cnc2ncccc2c1		chebi:36624		beilstein	109347;	;cas	254-60-4;	;gmelin	27124;	;formula	C8H6N2;	;reaxys	109347
chebi:84654				(R)-4,8-dimethylnonanoylcarnitine		InChI=1S/C18H35NO4/c1-14(2)8-7-9-15(3)10-11-18(22)23-16(12-17(20)21)13-19(4,5)6/h14-16H,7-13H2,1-6H3/t15?,16-/m1/s1	329.47480	C18H35NO4	CC(C)CCCC(C)CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	DDTDJDZHDFMZED-OEMAIJDKSA-N	O-4,8-dimethylnonanoyl-(R)-carnitine	(3R)-3-[(4,8-dimethylnonanoyl)oxy]-4-(trimethylazaniumyl)butanoate	4,8-dimethylnonanoyl-L-carnitine		chebi:133447	chebi:75659		pmid	20538056;	;formula	C18H35NO4
chebi:67317				cocosamide B		CC(C)[C@@H]1NC(=O)C(C)(C)[C@H](CCCC#C)OC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O	C42H55N5O7	WQLPTPGNWCVEOG-NRYNYGQJSA-N	InChI=1S/C42H55N5O7/c1-8-9-12-23-34-42(4,5)41(53)44-36(28(2)3)40(52)46(7)33(26-30-20-15-11-16-21-30)39(51)47-24-17-22-31(47)38(50)45(6)32(25-29-18-13-10-14-19-29)37(49)43-27-35(48)54-34/h1,10-11,13-16,18-21,28,31-34,36H,9,12,17,22-27H2,2-7H3,(H,43,49)(H,44,53)/t31-,32-,33-,34-,36-/m0/s1	741.91540		chebi:35213		pmid	21341718;	;formula	C42H55N5O7
chebi:44540				6-(tetrahydrofuran-2-ylmethoxy)-9H-purin-2-amine		235.24272	6-(tetrahydro-2-furanylmethoxy)-9H-purin-2-amine	InChI=1S/C10H13N5O2/c11-10-14-8-7(12-5-13-8)9(15-10)17-4-6-2-1-3-16-6/h5-6H,1-4H2,(H3,11,12,13,14,15)/t6-/m0/s1	HNPVBOXKEKDGNE-LURJTMIESA-N	[H]N([H])c1nc(OC([H])([H])[C@@]2([H])OC([H])([H])C([H])([H])C2([H])[H])c2nc([H])n([H])c2n1	6-[(2S)-tetrahydrofuran-2-ylmethoxy]-9H-purin-2-amine	C10H13N5O2				pdbechem	NRT;	;formula	C10H13N5O2
chebi:127641				N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		PWLXUYPVTOGJHT-FYZNHFMZSA-N	C37H51F3N4O6	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4	704.821	InChI=1S/C37H51F3N4O6/c1-24-21-44(25(2)23-45)35(47)31-20-30(42-36(48)41-29-15-13-28(14-16-29)37(38,39)40)17-18-32(31)50-26(3)10-8-9-19-49-33(24)22-43(4)34(46)27-11-6-5-7-12-27/h13-18,20,24-27,33,45H,5-12,19,21-23H2,1-4H3,(H2,41,42,48)/t24-,25+,26+,33+/m1/s1		chebi:24995		lincs	LSM-39198;	;formula	C37H51F3N4O6
chebi:103389				N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C32H47N5O6	InChI=1S/C32H47N5O6/c1-21(2)34-32(41)35-26-10-11-28-27(17-26)31(40)37(23(4)20-38)18-22(3)29(42-16-8-7-9-24(5)43-28)19-36(6)30(39)25-12-14-33-15-13-25/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H2,34,35,41)/t22-,23-,24+,29-/m1/s1	597.747	TYGOPRMPKRHVEQ-IDCDSMMUSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3		chebi:24995		lincs	LSM-14733;	;formula	C32H47N5O6
chebi:120184				2-[(2S,5R,6S)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(4-phenylphenyl)acetamide		C27H27F2N3O4	C1C[C@H]([C@H](O[C@@H]1CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3)CO)NC(=O)NC4=C(C=CC(=C4)F)F	495.519	VHAZZXZDVYBBQV-QQKQFIJSSA-N	InChI=1S/C27H27F2N3O4/c28-19-8-12-22(29)24(14-19)32-27(35)31-23-13-11-21(36-25(23)16-33)15-26(34)30-20-9-6-18(7-10-20)17-4-2-1-3-5-17/h1-10,12,14,21,23,25,33H,11,13,15-16H2,(H,30,34)(H2,31,32,35)/t21-,23+,25+/m0/s1				lincs	LSM-31627;	;formula	C27H27F2N3O4
chebi:94413				3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate		479.526	UXVSDVSUISWXKD-UHFFFAOYSA-N	CC1=NC(=C(C(C1C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC)C	C26H29N3O6	InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,23-24H,13-14,16H2,1-4H3				lincs	LSM-5105;	;formula	C26H29N3O6
chebi:101432				LSM-12795		InChI=1S/C33H41N5O5/c1-23-19-38(24(2)21-39)32(40)29-11-7-6-10-28(29)27-9-5-4-8-25(27)22-43-30(23)20-36(3)33(41)35-26-12-13-34-31(18-26)37-14-16-42-17-15-37/h4-13,18,23-24,30,39H,14-17,19-22H2,1-3H3,(H,34,35,41)/t23-,24-,30+/m1/s1	IOQJCBWFRPGQBJ-ZLRJYYBNSA-N	587.710	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC(=NC=C4)N5CCOCC5)[C@H](C)CO	C33H41N5O5		chebi:23665		lincs	LSM-12795;	;formula	C33H41N5O5
chebi:93232				5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine		277.402	CCCN(CCC)C1CC2=CC(=C(C=C2C1)OC)OC	UOLJKAPABHXFRE-UHFFFAOYSA-N	C17H27NO2	InChI=1S/C17H27NO2/c1-5-7-18(8-6-2)15-9-13-11-16(19-3)17(20-4)12-14(13)10-15/h11-12,15H,5-10H2,1-4H3				lincs	LSM-3568;	;formula	C17H27NO2
chebi:14086				dTDP-D-galactose		dTDP-D-galactose	C16H26N2O16P2	thymidine 5'-[3-(D-galactopyranosyl) dihydrogen diphosphate]	InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11-,12-,13+,15?/m0/s1	564.32904	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	YSYKRGRSMLTJNL-VXZFDXESSA-N		chebi:15848		kegg	C02097;	;formula	C16H26N2O16P2
chebi:120493				3-amino-5-methyl-4-[[3-(4-morpholinyl)propylamino]-oxomethyl]-2-thiophenecarboxylic acid ethyl ester		C16H25N3O4S	InChI=1S/C16H25N3O4S/c1-3-23-16(21)14-13(17)12(11(2)24-14)15(20)18-5-4-6-19-7-9-22-10-8-19/h3-10,17H2,1-2H3,(H,18,20)	CCOC(=O)C1=C(C(=C(S1)C)C(=O)NCCCN2CCOCC2)N	355.454	VVWCHPIDNVOLMO-UHFFFAOYSA-N				lincs	LSM-31936;	;formula	C16H25N3O4S
chebi:70141				Agminoside D		InChI=1S/C81H128O46/c1-13-28-49(29-26-24-22-20-18-16-14-15-17-19-21-23-25-27-30-104-32-50(94)75(102)103)116-78-70(126-77-63(101)68(112-45(9)90)65(110-43(7)88)54(120-77)35-107-40(4)85)62(100)64(51(31-82)117-78)123-80-73(115-48(12)93)72(114-47(11)92)67(56(122-80)37-109-42(6)87)124-81-74(71(113-46(10)91)66(111-44(8)89)55(121-81)36-108-41(5)86)127-79-69(60(98)58(96)53(119-79)34-106-39(3)84)125-76-61(99)59(97)57(95)52(118-76)33-105-38(2)83/h49-74,76-82,94-101H,13-37H2,1-12H3,(H,102,103)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60+,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,76+,77+,78-,79+,80+,81+/m1/s1	WMBHNFQATWFKSM-CYDXBEINSA-N	1837.85540	[H][C@@]1(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1O[C@@]1([H])[C@@H](O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)O[C@]1([H])[C@@H](COC(C)=O)O[C@@H](O[C@]2([H])[C@@H](CO)O[C@@H](O[C@H](CCC)CCCCCCCCCCCCCCCCOC[C@@H](O)C(O)=O)[C@]([H])(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O)[C@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O	C81H128O46				pmid	21087018;	;formula	C81H128O46
chebi:25653				octatrienoate		octatrienoates		chebi:59558	chebi:76567		
chebi:18139		chebi:15261	chebi:27127	chebi:27125	chebi:9732		trimethylamine		N,N,N-trimethylamine	CN(C)C	Trimethylamin	NMe3	Trimethylamine	N,N-dimethylmethanamine	(CH3)3N	C3H9N	N,N-Dimethylmethanamine	TMA	N(CH3)3	InChI=1S/C3H9N/c1-4(2)3/h1-3H3	GETQZCLCWQTVFV-UHFFFAOYSA-N	59.11030	tridimethylaminomethane		chebi:32876		wikipedia	Trimethylamine;	;pdbechem	KEN;	;kegg	C00565;	;formula	C3H9N;	;cas	75-50-3;	;metacyc	TRIMETHYLAMINE;	;knapsack	C00001433;	;pmid	2501587	5161463	15304308	14047118	24591617	15752091	1801314	17190852;	;beilstein	956566;	;hmdb	HMDB00906;	;gmelin	1309;	;reaxys	956566
chebi:91041				D-o-tyrosine		D-2-tyrosine	InChI=1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13)/t7-/m1/s1	WRFPVMFCRNYQNR-SSDOTTSWSA-N	(2R)-2-amino-3-(2-hydroxyphenyl)propanoic acid	D-o-Tyr	181.189	D-2-Tyr	D-3-(o-hydroxyphenyl)alanine	D-ortho-tyrosine	C9H11NO3	OC=1C(C[C@@H](N)C(O)=O)=CC=CC1	D-3-(2-hydroxyphenyl)alanine	2-hydroxy-D-phenylalanine		chebi:91038		reaxys	2416159;	;formula	C9H11NO3
chebi:89372				PC(20:0/18:3(6Z,9Z,12Z))		Phosphatidylcholine(20:0/18:3n6)	Lecithin	1-Arachidonyl-2-gamma-linolenoyl-sn-glycero-3-phosphocholine	1-Arachidonyl-2-g-linolenoyl-sn-glycero-3-phosphocholine	PC(20:0/18:3n6)	InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h15,17,21,24,29,31,44H,6-14,16,18-20,22-23,25-28,30,32-43H2,1-5H3/b17-15-,24-21-,31-29-/t44-/m1/s1	GPCho(20:0/18:3)	Phosphatidylcholine(38:3)	812.152	C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	DLZPSAPMHALIOA-YNCVDBFYSA-N	(2-{[(2R)-3-(icosanoyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	C46H86NO8P	GPCho(20:0/18:3w6)	PC aa C38:3	PC(20:0/18:3)	Phosphatidylcholine(20:0/18:3w6)	GPCho(20:0/18:3n6)	PC(20:0/18:3w6)	Phosphatidylcholine(20:0/18:3)	GPCho(38:3)	PC(38:3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08271;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H86NO8P;	;pmid	24023812
chebi:68626				valerenate		(2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylate	[H][C@]12CCC(C)=C1[C@@H](CC[C@H]2C)\\C=C(/C)C([O-])=O	(2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate	valerenate	InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/p-1/b11-8+/t9-,12+,13-/m1/s1	FEBNTWHYQKGEIQ-SUKRRCERSA-M	233.32600	C15H21O2		chebi:35757		pmid	22776156;	;formula	C15H21O2
chebi:95513				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C29H39N5O4/c1-22-17-33(23(2)20-35)29(36)10-7-15-34-25(16-30-31-34)21-37-28(22)19-32(3)18-24-11-13-27(14-12-24)38-26-8-5-4-6-9-26/h4-6,8-9,11-14,16,22-23,28,35H,7,10,15,17-21H2,1-3H3/t22-,23+,28+/m0/s1	C29H39N5O4	521.652	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@H](C)CO	CUSMSBFNEHNGNQ-SXDGJLEOSA-N		chebi:35618		lincs	LSM-6892;	;formula	C29H39N5O4
chebi:80723				Meliantriol		NHYIETFMKIFXQL-VPEHNIDMSA-N	InChI=1S/C30H50O5/c1-26(2)21-9-8-20-19(28(21,5)13-12-22(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-23(32)35-24(17)25(33)27(3,4)34/h8,17-19,21-25,31-34H,9-16H2,1-7H3/t17-,18+,19+,21+,22+,23-,24-,25+,28-,29+,30-/m1/s1	CC(C)(O)[C@@H](O)[C@@H]1O[C@@H](O)C[C@@H]1C1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	490.71500	C30H50O5		chebi:3098		cas	25278-95-9;	;kegg	C16783;	;formula	C30H50O5
chebi:85007				N(1),N(8)-bis(coumaroyl)spermidine(1+)		438.53870	N(1),N(8)-bis(coumaroyl)-spermidine	QYBCBMVQSCJMSA-VOMDNODZSA-O	Oc1ccc(\\C=C\\C(=O)NCCCC[NH2+]CCCNC(=O)\\C=C\\c2ccc(O)cc2)cc1	C25H32N3O4	4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino}-N-(3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino}propyl)butan-1-aminium	InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)/p+1/b14-8+,15-9+				formula	C25H32N3O4
chebi:102853				2-cyclopropyl-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxanyl]acetamide		InChI=1S/C20H30N2O5S/c1-14-2-7-17(8-3-14)28(25,26)21-11-10-16-6-9-18(19(13-23)27-16)22-20(24)12-15-4-5-15/h2-3,7-8,15-16,18-19,21,23H,4-6,9-13H2,1H3,(H,22,24)/t16-,18-,19+/m0/s1	C20H30N2O5S	410.529	VPHPWASIVZFRRJ-YTQUADARSA-N	CC1=CC=C(C=C1)S(=O)(=O)NCC[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)CC3CC3				lincs	LSM-14199;	;formula	C20H30N2O5S
chebi:67171				cortistatin A		KSGZCKSNTAJOJS-DZBMUNJRSA-N	472.61840	[H][C@@]12CC[C@H](c3ccc4ccncc4c3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C	(+)-cortistatin A	InChI=1S/C30H36N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3/t22-,24+,25-,26-,27-,28-,29-,30-/m1/s1	(1R,2R,3S,5R,8alpha,17beta)-3-(dimethylamino)-17-(isoquinolin-7-yl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-diene-1,2-diol	C30H36N2O3	(1R,2R,3S,5R)-3-(dimethylamino)-17beta-(isoquinolin-7-yl)-5,8alpha-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-diene-1,2-diol		chebi:67169	chebi:35681		pmid	22879684	21651309	21539314	20925326	18479104;	;formula	C30H36N2O3;	;reaxys	10502377
chebi:92544				2-hydroxy-4-methoxy-6-methylbenzoic acid methyl ester		CC1=CC(=CC(=C1C(=O)OC)O)OC	PFVPJOAAHSOENR-UHFFFAOYSA-N	InChI=1S/C10H12O4/c1-6-4-7(13-2)5-8(11)9(6)10(12)14-3/h4-5,11H,1-3H3	196.200	C10H12O4		chebi:25238		lincs	LSM-2680;	;formula	C10H12O4
chebi:97796				N-[(2S,4aR,12aS)-2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide		C28H35N3O6	WOMWNJCZYVCUPK-QQKQFIJSSA-N	InChI=1S/C28H35N3O6/c1-17(2)27(33)30-19-7-12-24-22(13-19)28(34)31(3)23-11-10-21(37-25(23)16-36-24)14-26(32)29-15-18-5-8-20(35-4)9-6-18/h5-9,12-13,17,21,23,25H,10-11,14-16H2,1-4H3,(H,29,32)(H,30,33)/t21-,23+,25+/m0/s1	509.595	CC(C)C(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@@H](CC[C@H](O3)CC(=O)NCC4=CC=C(C=C4)OC)N(C2=O)C		chebi:51683		lincs	LSM-9175;	;formula	C28H35N3O6
chebi:63230				alpha-D-GalNpAc-(1->3)-alpha-D-GalpNAc-OMe		GalNAcalpha1->3GalNAcalpha1->OMe	BCJXKIBXIHQTEP-VGNHIMHRSA-N	CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O	methyl N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosaminide	C17H30N2O11	alphaGalNAc(1->3)alphaGalNAcOMe	InChI=1S/C17H30N2O11/c1-6(22)18-10-14(26)12(24)8(4-20)29-17(10)30-15-11(19-7(2)23)16(27-3)28-9(5-21)13(15)25/h8-17,20-21,24-26H,4-5H2,1-3H3,(H,18,22)(H,19,23)/t8-,9-,10-,11-,12+,13+,14-,15-,16+,17-/m1/s1	438.42690	alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-OMe	methyl 2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-2-deoxy-alpha-D-galactopyranoside	methyl 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranoside				pmid	15864747;	;formula	C17H30N2O11
chebi:66233				TMC-135B		C39H49N3O8S	COC1CC(=O)Nc2cc3NC(=O)CSc3c(CC\\C=C(C)/C(O)C(C)C(C\\C=C\\C=C\\C=C\\1)OC(=O)C1(CC1)NC(=O)C1=CCCCC1)c2O	(11E,13E,15E,21Z)-20,26-dihydroxy-10-methoxy-19,21-dimethyl-3,8-dioxo-3,4,7,8,9,10,17,18,19,20,23,24-dodecahydro-2H-25,6-(metheno)[1,4]thiazino[3,2-d]azacyclotricosin-18-yl 1-[(cyclohex-1-en-1-ylcarbonyl)amino]cyclopropanecarboxylate	InChI=1S/C39H49N3O8S/c1-24-13-12-17-28-35(46)29(22-30-36(28)51-23-33(44)41-30)40-32(43)21-27(49-3)16-10-5-4-6-11-18-31(25(2)34(24)45)50-38(48)39(19-20-39)42-37(47)26-14-8-7-9-15-26/h4-6,10-11,13-14,16,22,25,27,31,34,45-46H,7-9,12,15,17-21,23H2,1-3H3,(H,40,43)(H,41,44)(H,42,47)/b5-4+,11-6+,16-10+,24-13-	YIMYDHUFVYSTEY-WUWQZELJSA-N	(6E,8E,10E,16Z)-15,28-Dihydroxy-5-methoxy-14,16-dimethyl-3,24-dioxo-22-thia-2,25-diazatricyclo[18.7.1.0(21,26)]octacosa-1(28),6,8,10,16,20,26-heptaen-13-yl 1-[(1-cyclohexen-1-ylcarbonyl)amino]cyclopropanecarboxylate	719.88700		chebi:35681	chebi:24995	chebi:25698	chebi:50351		reaxys	8670452;	;formula	C39H49N3O8S;	;pmid	10994816
chebi:48251				1alpha,3alpha,4beta-p-menthane-3,8-diol		C10H20O2	(1S,2S,5S)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol	LMXFTMYMHGYJEI-CIUDSAMLSA-N	C[C@H]1CC[C@@H]([C@@H](O)C1)C(C)(C)O	(1S,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol	172.26460	InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m0/s1		chebi:48249		beilstein	2323243;	;formula	C10H20O2
chebi:26302				propenoyl-CoA		propenoyl-CoAs		chebi:17984		
chebi:59720				HPETE anion		HPETE anions		chebi:76567	chebi:64012	chebi:62937	chebi:57560		formula	
chebi:119760				4-[(4R,5R)-5-[[[(2-fluoroanilino)-oxomethyl]-methylamino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4F)[C@H](C)CO	InChI=1S/C31H37FN4O6S/c1-20-17-36(21(2)19-37)43(40,41)29-15-14-24(22-10-12-23(13-11-22)30(38)34(3)4)16-27(29)42-28(20)18-35(5)31(39)33-26-9-7-6-8-25(26)32/h6-16,20-21,28,37H,17-19H2,1-5H3,(H,33,39)/t20-,21-,28+/m1/s1	CBIJUIOTIYQLMH-CJYOKPGZSA-N	C31H37FN4O6S	612.714				lincs	LSM-31204;	;formula	C31H37FN4O6S
chebi:68715				globosuxanthone D		QRODRMXJCCGNJF-UHFFFAOYSA-N	256.21030	OC(=O)c1cccc2oc3cccc(O)c3c(=O)c12	C14H8O5	InChI=1S/C14H8O5/c15-8-4-2-6-10-12(8)13(16)11-7(14(17)18)3-1-5-9(11)19-10/h1-6,15H,(H,17,18)	8-hydroxy-9-oxo-9H-xanthene-1-carboxylic acid		chebi:35868	chebi:51149		reaxys	10560840;	;formula	C14H8O5;	;pmid	16904330
chebi:71599				pulcherriminic acid		CC(C)Cc1c(O)[n+]([O-])c(CC(C)C)c(O)[n+]1[O-]	256.29820	InChI=1S/C12H20N2O4/c1-7(2)5-9-11(15)14(18)10(6-8(3)4)12(16)13(9)17/h7-8,15-16H,5-6H2,1-4H3	3,6-diisobutylpyrazine-2,5-diol 1,4-dioxide	C12H20N2O4	2,5-Diisobutyl-3,6-dihydroxy-pyrazine-1,4-dioxide	WXWWNANFOZVVLD-UHFFFAOYSA-N				cas	957-86-8;	;reaxys	889146;	;formula	C12H20N2O4;	;pmid	5837792	4204912	4985560	20690619	5923137	4778264
chebi:67022				lipoxin anion		lipoxin anions		chebi:76567		formula	
chebi:43711				(R)-dihydrolipoamide		InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/t7-/m1/s1	C8H17NOS2	(6R)-6,8-disulfanyloctanamide	6,8-DIMERCAPTO-OCTANOIC ACID AMIDE	207.35872	NC(=O)CCCC[C@@H](S)CCS	(R)-dihydrolipoamide	VLYUGYAKYZETRF-SSDOTTSWSA-N		chebi:17694		drugbank	DB08120;	;pdbechem	LPM;	;formula	C8H17NOS2
chebi:107539				7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(3-methyl-1-piperidinyl)methyl]purine-2,6-dione		YGWLDMTVPHQFIX-UHFFFAOYSA-N	InChI=1S/C21H25ClFN5O2/c1-13-6-5-9-27(10-13)12-17-24-19-18(20(29)26(3)21(30)25(19)2)28(17)11-14-15(22)7-4-8-16(14)23/h4,7-8,13H,5-6,9-12H2,1-3H3	C21H25ClFN5O2	CC1CCCN(C1)CC2=NC3=C(N2CC4=C(C=CC=C4Cl)F)C(=O)N(C(=O)N3C)C	433.908				lincs	LSM-18895;	;formula	C21H25ClFN5O2
chebi:31915				nogalonic acid		InChI=1S/C20H14O8/c1-8(21)5-13(23)15-9(7-14(24)25)6-11-17(19(15)27)20(28)16-10(18(11)26)3-2-4-12(16)22/h2-4,6,22,27H,5,7H2,1H3,(H,24,25)	382.32040	[4,5-dihydroxy-9,10-dioxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetic acid	WTOVDVFGOSWBFR-UHFFFAOYSA-N	C20H14O8	CC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(O)=O		chebi:37484	chebi:35871		kegg	C12416;	;pmid	20052967	10658662;	;formula	C20H14O8
chebi:50952				arsphenamine trimer		C18H18As3N3O3	Nc1cc(ccc1O)[As]1[As]([As]1c1ccc(O)c(N)c1)c1ccc(O)c(N)c1	InChI=1S/C18H18As3N3O3/c22-13-7-10(1-4-16(13)25)19-20(11-2-5-17(26)14(23)8-11)21(19)12-3-6-18(27)15(24)9-12/h1-9,25-27H,22-24H2	ONVRGHLGSHUFDY-UHFFFAOYSA-N	549.11874	4,4',4''-triarsirane-1,2,3-triyltris(2-aminophenol)				formula	C18H18As3N3O3
chebi:59690		chebi:65227		(R)-cyclopentolate hydrochloride		Cl.CN(C)CCOC(=O)[C@H](c1ccccc1)C1(O)CCCC1	RHKZVMUBMXGOLL-RSAXXLAASA-N	C17H26ClNO3	2-(dimethylamino)ethyl (2R)-(1-hydroxycyclopentyl)(phenyl)ethanoate hydrochloride	327.84600	InChI=1S/C17H25NO3.ClH/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17;/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3;1H/t15-;/m0./s1	(R)-cyclopentolate HCl				drugbank	DB00979;	;formula	C17H26ClNO3
chebi:111188				2-(2-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one		308.359	CC1=CC=CC=C1NC2=NN3C(=O)C4=CC=CC=C4N=C3S2	FVSMUFZKSNZOGY-UHFFFAOYSA-N	C16H12N4OS	InChI=1S/C16H12N4OS/c1-10-6-2-4-8-12(10)17-15-19-20-14(21)11-7-3-5-9-13(11)18-16(20)22-15/h2-9H,1H3,(H,17,19)				lincs	LSM-22644;	;formula	C16H12N4OS
chebi:47628				8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine		8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-2-fluoro-9-(pent-4-yn-1-yl)-9H-purin-6-amine	C12=C(N=C(N1CCCC#C)CC3=C(C(=C(C(=C3)OC)OC)OC)Cl)C(=NC(=N2)F)N	PU24FCl	C20H21ClFN5O3	InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)	KCIOVTSUEXGUFJ-UHFFFAOYSA-N	433.865		chebi:73474	chebi:51683		drugbank	DB02550;	;pdbechem	PU1;	;reaxys	9364560;	;formula	C20H21ClFN5O3;	;pmid	15217611	15217612
chebi:128713				N-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		565.745	InChI=1S/C33H47N3O5/c1-23-19-36(24(2)22-37)33(39)29-18-28(34-32(38)27-11-6-5-7-12-27)15-16-30(29)41-25(3)10-8-9-17-40-31(23)21-35(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,37H,8-10,13-14,17,19-22H2,1-4H3,(H,34,38)/t23-,24+,25-,31-/m0/s1	C33H47N3O5	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4	SJWFFWCCDVHJSO-PBANKSGMSA-N		chebi:24995		lincs	LSM-40267;	;formula	C33H47N3O5
chebi:64239				(6E)-8-oxogeranial		C\\C(CC\\C=C(/C)C=O)=C/C=O	GRHWFPUCRVCMRY-TXFIJWAUSA-N	InChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+	C10H14O2	(E,E)-2,6-dimethylocta-2,6-dienedial	166.21700	trans,trans-2,6-dimethylocta-2,6-dienedial	8-Oxogeranial	(6E)-8-oxogeranial	(2E,6E)-2,6-dimethylocta-2,6-dienedial		chebi:51688	chebi:38124		kegg	C17622;	;metacyc	CPD-9978;	;formula	C10H14O2;	;reaxys	4659047
chebi:32233				Tirilazad mesylate		C38H52N6O2.CH4O3S	Freedox (TN)	Tirilazad mesylate				cas	110101-67-2;	;kegg	D01930;	;formula	C38H52N6O2.CH4O3S
chebi:132990				2,9-dideoxy-9-glutaramido-2,3-dehydo-N-acetylneuraminic acid		C16H24N2O10	5-acetamido-2,6-anhydro-9-(4-carboxybutanamido)-3,5,9-trideoxy-D-glycero-D-galacto-non-2-enonic acid	404.370	[C@@H]1([C@@](OC(C(O)=O)=C[C@@H]1O)([C@@H]([C@@H](CNC(CCCC(=O)O)=O)O)O)[H])NC(C)=O	DLDXETGOWJUNDZ-NIQAVCIQSA-N	InChI=1S/C16H24N2O10/c1-7(19)18-13-8(20)5-10(16(26)27)28-15(13)14(25)9(21)6-17-11(22)3-2-4-12(23)24/h5,8-9,13-15,20-21,25H,2-4,6H2,1H3,(H,17,22)(H,18,19)(H,23,24)(H,26,27)/t8-,9+,13+,14+,15+/m0/s1	5-acetamido-2,6-anhydro-9-glutaramido-3,5,9-trideoxy-D-glycero-D-galacto-non-2-enonic acid		chebi:21622	chebi:37622		reaxys	8365789;	;formula	C16H24N2O10;	;pmid	10399297
chebi:110903				4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		ZPGALQDMRVAORJ-ZBNTXBBCSA-N	609.701	C27H42F3N3O7S	InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)41(5,37)38/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19+,20-,24-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C		chebi:24995		lincs	LSM-22347;	;formula	C27H42F3N3O7S
chebi:110441				2-[(1R,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		562.560	C27H25F3N2O6S	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=C(C=CC(=C5)F)F	FUBUSFISZJCQOM-FQSWERQXSA-N	InChI=1S/C27H25F3N2O6S/c28-16-1-5-20(6-2-16)39(35,36)32-18-4-8-24-21(10-18)22-11-19(37-25(14-33)27(22)38-24)12-26(34)31-13-15-9-17(29)3-7-23(15)30/h1-10,19,22,25,27,32-33H,11-14H2,(H,31,34)/t19-,22-,25-,27+/m1/s1		chebi:35358		lincs	LSM-21888;	;formula	C27H25F3N2O6S
chebi:89410				PG(18:1(9Z)/18:1(11Z))		GPG(18:1/18:1)	Phosphatidylglycerol(18:1n9/18:1n7)	PG(36:2)	Phosphatidylglycerol(36:2)	Phosphatidylglycerol(18:1w9/18:1w7)	C42H79O10P	775.046	NTMBJQYQYMPGRM-MYVKIHSOSA-N	InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,39-40,43-44H,3-13,15,18,20-38H2,1-2H3,(H,47,48)/b16-14-,19-17-/t39-,40+/m0/s1	1-(9Z-Octadecenoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phospho-(1'-glycerol)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid	GPG(18:1n9/18:1n7)	PG(18:1/18:1)	GPG(18:1w9/18:1w7)	PG(18:1n9/18:1n7)	Phosphatidylglycerol(18:1/18:1)	PG(18:1w9/18:1w7)	1-Oleoyl-2-vaccenoyl-sn-glycero-3-phosphoglycerol	GPG(36:2)	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O		chebi:17517		hmdb	HMDB10633;	;pmid	20671299;	;formula	C42H79O10P
chebi:83531				moclobemide		Clc1ccc(cc1)C(=O)NCCN1CCOCC1	C13H17ClN2O2	InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)	4-chloro-N-[2-(morpholin-4-yl)ethyl]benzamide	268.73900	moclobemidum	moclobemida	moclobemide	YHXISWVBGDMDLQ-UHFFFAOYSA-N		chebi:22702		lincs	LSM-5247;	;kegg	D02561;	;hmdb	HMDB15302;	;formula	C13H17ClN2O2;	;cas	71320-77-9;	;drugbank	DB01171;	;pmid	24859491	25335956	24863864	23616181;	;reaxys	530974
chebi:93459				4-[2-(1,3-benzodioxol-5-ylamino)-4-thiazolyl]benzene-1,3-diol		C16H12N2O4S	328.344	UUPNXRQGWXFBRW-UHFFFAOYSA-N	InChI=1S/C16H12N2O4S/c19-10-2-3-11(13(20)6-10)12-7-23-16(18-12)17-9-1-4-14-15(5-9)22-8-21-14/h1-7,19-20H,8H2,(H,17,18)	C1OC2=C(O1)C=C(C=C2)NC3=NC(=CS3)C4=C(C=C(C=C4)O)O				lincs	LSM-3871;	;formula	C16H12N2O4S
chebi:64565				lysophosphatidylcholine 18:3		octadecatrienoyl-sn-glycero-3-phosphocholine	C26H48NO7P	PC 18:3_0.0	517.316833	LPC(18:3)	LPC 18:3	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	Lysophosphatidylcholine(18:3)	LysoPC(18:3)	LyPC(18:3)		chebi:60479		pmid	19347970;	;formula	C26H48NO7P
chebi:118707				2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3	InChI=1S/C22H33N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-6,16,18-20,26H,7-15H2,1H3,(H,23,27)(H,24,28)/t16-,18+,19+,20+/m1/s1	C22H33N3O5	VZQKOZAJNGTVKC-GTAWCEEGSA-N	419.515		chebi:22475		lincs	LSM-30156;	;formula	C22H33N3O5
chebi:133186				2-aminophenyl hydrogen sulfate		2-aminophenol sulfate	189.190	(2-aminophenyl)oxidanesulfonic acid	o-aminophenol hydrogen sulfate	C6H7NO4S	InChI=1S/C6H7NO4S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4H,7H2,(H,8,9,10)	sulfuric acid mono-(2-aminophenyl ester)	VSTZVCJQGSLNLL-UHFFFAOYSA-N	2-aminophenol hydrogen sulfate	C=1C=CC=C(C1N)OS(O)(=O)=O	2-Aminophenyl sulfate	o-aminophenyl hydrogen sulfate	2-aminophenyl hydrogen sulfate		chebi:37919		cas	40712-56-9;	;hmdb	HMDB61116;	;reaxys	3051690;	;formula	C6H7NO4S
chebi:80383				3-Hydroxy-2-naphthoate		188.17940	ALKYHXVLJMQRLQ-UHFFFAOYSA-N	OC(=O)c1cc2ccccc2cc1O	C11H8O3	InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)		chebi:25483		cas	92-70-6;	;kegg	C16212;	;formula	C11H8O3
chebi:5971				irinotecan hydrochloride (anhydrous)		C33H39ClN4O6	GURKHSYORGJETM-WAQYZQTGSA-N	Irinotecan hydrochloride	623.140	1-[1-({[(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl]oxy}carbonyl)piperidin-4-yl]piperidin-1-ium chloride	Camptothecin 11 hydrochloride	CPT-11	InChI=1S/C33H38N4O6.ClH/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H/t33-;/m0./s1	7-Ethyl-10-(4-(1-piperidino)-1-piperidino)carbonyloxy camptothecin hydrochloride	CPT 11	C1(=CC=C2C(=C1)C(=C3C(=N2)C=4N(C3)C(C5=C(C4)[C@](C(OC5)=O)(CC)O)=O)CC)OC(=O)N6CCC(CC6)N7CCCCC7.Cl	(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate hydrochloride	U 101440E	irinotecan monohydrochloride	Irinotecan HCl				wikipedia	Irinotecan;	;formula	C33H39ClN4O6;	;cas	100286-90-6;	;drugbank	DB00762;	;reaxys	4837793;	;pmid	26309154	26352218	26604633	26526067	24474168	25233635	25750295	25142792	26422291	26540095	25512111
chebi:119170				LSM-30619		C34H40N4O5	AYMJUORULYIZBX-DUELTEGESA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=CC=C4OC)C5=CC=CC=C5N2C)[C@@H](C)CO	584.706	InChI=1S/C34H40N4O5/c1-22-18-38(23(2)20-39)33(40)32-31(26-14-8-10-16-28(26)37(32)4)25-13-7-6-12-24(25)21-43-30(22)19-36(3)34(41)35-27-15-9-11-17-29(27)42-5/h6-17,22-23,30,39H,18-21H2,1-5H3,(H,35,41)/t22-,23+,30-/m1/s1		chebi:46867		lincs	LSM-30619;	;formula	C34H40N4O5
chebi:4472				Dexylosylbenanomicin A		PRUXMUKWYBVNMB-OVAHQGMASA-N	695.625	Dexylosylbenanomicin A	COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)c5cc(C)c(C(=O)NC(C)C(O)=O)c(O)c5-c4c(O)c3C(=O)c2c1	C34H33NO15	InChI=1S/C34H33NO15/c1-9-5-16-21(27(41)18(9)32(45)35-10(2)33(46)47)20-14(26(40)31(16)50-34-30(44)29(43)23(37)11(3)49-34)8-15-22(28(20)42)25(39)13-6-12(48-4)7-17(36)19(13)24(15)38/h5-8,10-11,23,26,29-31,34,36-37,40-44H,1-4H3,(H,35,45)(H,46,47)/t10?,11-,23+,26+,29+,30-,31+,34+/m1/s1		chebi:25830		kegg	C06787;	;formula	C34H33NO15
chebi:130989				LSM-42537		InChI=1S/C27H35N3O2/c1-28(2)19-26(32)29-16-6-7-17-30-24(18-29)27(25(30)20-31)23-14-12-22(13-15-23)11-10-21-8-4-3-5-9-21/h3-5,8-15,24-25,27,31H,6-7,16-20H2,1-2H3/t24-,25+,27+/m0/s1	ZAHXKZOKOUSJMC-ZWEKWIFMSA-N	C27H35N3O2	433.587	CN(C)CC(=O)N1CCCCN2[C@@H](C1)[C@H]([C@H]2CO)C3=CC=C(C=C3)C=CC4=CC=CC=C4				lincs	LSM-42537;	;formula	C27H35N3O2
chebi:128221				1-cyclohexyl-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	614.776	ANNRRBNONSWPEH-YGIZDMHFSA-N	InChI=1S/C36H46N4O5/c1-25-21-40(26(2)24-41)35(42)31-15-10-16-32(38-36(43)37-28-11-6-4-7-12-28)34(31)45-33(25)23-39(3)22-27-17-19-30(20-18-27)44-29-13-8-5-9-14-29/h5,8-10,13-20,25-26,28,33,41H,4,6-7,11-12,21-24H2,1-3H3,(H2,37,38,43)/t25-,26-,33-/m0/s1	C36H46N4O5		chebi:35618		lincs	LSM-39776;	;formula	C36H46N4O5
chebi:58270				N-acetyl-L-leucinate		172.20170	WXNXCEHXYPACJF-ZETCQYMHSA-M	CC(C)C[C@H](NC(C)=O)C([O-])=O	N-acetyl-L-leucinate	(2S)-2-acetamido-4-methylpentanoate	C8H14NO3	N-acetyl-L-leucinate anion	InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t7-/m0/s1	N-acetyl-L-leucinate(1-)		chebi:59874		reaxys	3665560;	;formula	C8H14NO3
chebi:125532				(2S)-2-amino-N-[(2S)-1-oxo-1-[2-(2,4,5-trihydroxyphenyl)ethylamino]propan-2-yl]propanamide		311.334	InChI=1S/C14H21N3O5/c1-7(15)13(21)17-8(2)14(22)16-4-3-9-5-11(19)12(20)6-10(9)18/h5-8,18-20H,3-4,15H2,1-2H3,(H,16,22)(H,17,21)/t7-,8-/m0/s1	C14H21N3O5	C[C@@H](C(=O)N[C@@H](C)C(=O)NCCC1=CC(=C(C=C1O)O)O)N	RVSAVAFXZFSSFB-YUMQZZPRSA-N		chebi:16670		lincs	LSM-37043;	;formula	C14H21N3O5
chebi:110886				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		576.750	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	GAZXHMFIMHCKKU-QKFCCHLXSA-N	InChI=1S/C29H44N4O6S/c1-21-17-33(22(2)20-34)29(35)26-16-25(31-40(5,36)37)9-10-27(26)39-23(3)8-6-7-15-38-28(21)19-32(4)18-24-11-13-30-14-12-24/h9-14,16,21-23,28,31,34H,6-8,15,17-20H2,1-5H3/t21-,22-,23+,28-/m0/s1	C29H44N4O6S		chebi:24995		lincs	LSM-22330;	;formula	C29H44N4O6S
chebi:81451				gamma-L-Glutamyl-[acp]		gamma-L-Glutamyl-ACP	gamma-L-Glutamyl-[acyl carrier protein]	162.18700	N[C@@H](CCC(=O)S[*])C(O)=O	C5H8NO3S				kegg	C18006;	;formula	C5H8NO3S
chebi:111662				N-[(2R,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO	LXJZSYGAJCUBQM-FHAGJXEFSA-N	552.644	C28H32N4O6S	InChI=1S/C28H32N4O6S/c1-19-16-32(20(2)18-33)28(35)23-10-7-11-24(30-27(34)21-12-14-29-15-13-21)26(23)38-25(19)17-31(3)39(36,37)22-8-5-4-6-9-22/h4-15,19-20,25,33H,16-18H2,1-3H3,(H,30,34)/t19-,20-,25+/m1/s1		chebi:35358		lincs	LSM-23076;	;formula	C28H32N4O6S
chebi:6520				lomustine		CCNU	1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea	Cecenu	1-(2-chloroethyl)-3-cyclohexylnitrosourea	1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea	lomustine	Belustine	233.69500	GQYIWUVLTXOXAJ-UHFFFAOYSA-N	chloroethylcyclohexylnitrosourea	N-(2-chloroethyl)-N'-cyclohexyl-N-nitrosourea	cyclohexyl chloroethyl nitrosourea	lomustinum	CINU	C9H16ClN3O2	CeeNU	lomustina	ClCCN(N=O)C(=O)NC1CCCCC1	InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)				wikipedia	Lomustine;	;kegg	D00363	C07079;	;hmdb	HMDB15337;	;formula	C9H16ClN3O2;	;cas	13010-47-4;	;drugbank	DB01206;	;pmid	22577051	24293673	19901016	6762924	20719460	24368412	24516018	12153595;	;reaxys	2125058
chebi:58902				beta-L-aspartylhydroxamic acid zwitterion		(2S)-2-ammonio-4-(hydroxyamino)-4-oxobutanoate	beta-L-aspartylhydroxamate	(2S)-2-azaniumyl-3-(hydroxycarbamoyl)propanoate	[NH3+][C@@H](CC(=O)NO)C([O-])=O	148.11730	InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1	C4H8N2O4	(2S)-2-azaniumyl-4-(hydroxyamino)-4-oxobutanoate	ZBYVTTSIVDYQSO-REOHCLBHSA-N				formula	C4H8N2O4
chebi:123862				1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C33H50N4O6	598.775	InChI=1S/C33H50N4O6/c1-7-17-36(5)21-31-23(2)20-37(24(3)22-38)32(39)29-19-27(13-16-30(29)43-25(4)10-8-9-18-42-31)35-33(40)34-26-11-14-28(41-6)15-12-26/h11-16,19,23-25,31,38H,7-10,17-18,20-22H2,1-6H3,(H2,34,35,40)/t23-,24+,25-,31-/m1/s1	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	QAGMOHWNXLCFPJ-XDAUYTPDSA-N		chebi:24995		lincs	LSM-35304;	;formula	C33H50N4O6
chebi:61611				alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-D-Manp		alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-D-mannose	(Man)3	alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose	alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-D-Man	FBJQEBRMDXPWNX-WHFFQBEVSA-N	504.43710	C18H32O16	InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17+,18+/m1/s1	OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O				kegg	G00430;	;reaxys	4770813;	;formula	C18H32O16;	;pmid	8898075	1368530	1933932
chebi:96946				3-(1,3-benzodioxol-5-yl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		InChI=1S/C24H34N6O6/c1-16-10-30(17(2)13-31)23(32)5-4-8-29-11-19(26-27-29)14-34-22(16)12-28(3)24(33)25-18-6-7-20-21(9-18)36-15-35-20/h6-7,9,11,16-17,22,31H,4-5,8,10,12-15H2,1-3H3,(H,25,33)/t16-,17-,22+/m1/s1	C24H34N6O6	502.564	DEGZSTUNWMGQCY-YVHKJVDXSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-8325;	;formula	C24H34N6O6
chebi:59723				prop-1-ene-1-thiol		InChI=1S/C3H6S/c1-2-3-4/h2-4H,1H3	prop-1-ene-1-thiol	CC=CS	allyl mercaptan	1-propenethiol	propene-1-thiol	C3H6S	74.14500	RIZGKEIRSQLIBK-UHFFFAOYSA-N		chebi:59722		cas	925-89-3;	;beilstein	1900352;	;chemspider	23253409;	;formula	C3H6S
chebi:126160				(2S,3R)-N-cyclohexyl-2-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		C26H33N3O4S	483.625	C1CCC(CC1)NC(=O)N2CC3(C2)[C@@H]([C@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5	InChI=1S/C26H33N3O4S/c30-16-23-24(21-12-6-2-7-13-21)26(29(23)34(32,33)17-20-10-4-1-5-11-20)18-28(19-26)25(31)27-22-14-8-3-9-15-22/h1-2,4-7,10-13,22-24,30H,3,8-9,14-19H2,(H,27,31)/t23-,24-/m1/s1	YZYJXWPDYMJSBS-DNQXCXABSA-N				lincs	LSM-37727;	;formula	C26H33N3O4S
chebi:57603				ethanolaminium(1+)		[NH3+]CCO	ethanolamine	62.09100	InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2/p+1	2-hydroxyethanaminium	2-hydroxyethan-1-aminium	ethanolaminium cation	HZAXFHJVJLSVMW-UHFFFAOYSA-O	C2H8NO		chebi:58001		formula	C2H8NO
chebi:87750				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-\{alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)\}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc		C92H154N4O66	N-acetyl-beta-D-glucosaminyl-(1->2)-[alpha-L-fucosyl-(1->3)]-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-alpha-D-mannosyl-(1->3)-[alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosamine	2372.198	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-{alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc	InChI=1S/C92H154N4O66/c1-19-41(108)54(121)62(129)83(138-19)136-18-36-69(52(119)37(79(135)143-36)93-24(6)104)152-81-39(95-26(8)106)53(120)68(32(14-101)148-81)153-88-67(134)73(157-92-78(162-80-38(94-25(7)105)51(118)46(113)28(10-97)144-80)77(161-87-66(133)58(125)45(112)23(5)142-87)71(34(16-103)150-92)155-91-76(61(128)49(116)31(13-100)147-91)160-86-65(132)57(124)44(111)22(4)141-86)50(117)35(151-88)17-137-89-74(59(126)47(114)29(11-98)145-89)158-82-40(96-27(9)107)72(156-84-63(130)55(122)42(109)20(2)139-84)70(33(15-102)149-82)154-90-75(60(127)48(115)30(12-99)146-90)159-85-64(131)56(123)43(110)21(3)140-85/h19-23,28-92,97-103,108-135H,10-18H2,1-9H3,(H,93,104)(H,94,105)(H,95,106)(H,96,107)/t19-,20+,21+,22-,23-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71+,72+,73-,74-,75+,76+,77-,78-,79+,80-,81-,82-,83+,84-,85-,86-,87-,88-,89-,90-,91-,92+/m0/s1	Fuca1-2Galb1-4(Fuca1-3)GlcNAcb1-2Mana1-6(Fuca1-2Galb1-4(Fuca1-3)GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4(Fuca1-6)GlcNAcb	YDPSCSIIOKCKSP-NVIPAXDTSA-N	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[alpha-L-fucopyranosyl-(1->3)]-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-alpha-D-mannopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@H](O6)C)O)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@H](O7)C)O)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@H]%10[C@H]([C@@H]([C@@H]([C@@H](O%10)C)O)O)O)O[C@H]%11[C@H]([C@@H]([C@@H]([C@@H](O%11)C)O)O)O)O[C@H]%12[C@@H]([C@H]([C@@H]([C@H](O%12)CO)O)O)NC(C)=O)O)O)NC(C)=O)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@@H]%13CO[C@H]%14[C@H]([C@@H]([C@@H]([C@@H](O%14)C)O)O)O)O)NC(C)=O)O	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-alpha-D-mannopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose				pmid	25568069;	;formula	C92H154N4O66
chebi:68889				hydroxytyrosol		4-(2-hydroxyethyl)benzene-1,2-diol	C8H10O3	OCCc1ccc(O)c(O)c1	dopet	JUUBCHWRXWPFFH-UHFFFAOYSA-N	InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2	154.16320	3,4-dihydroxyphenylethanol		chebi:15734		wikipedia	Hydroxytyrosol;	;lincs	LSM-36968;	;formula	C8H10O3;	;cas	10597-60-1;	;pmid	22924436	22014120	23244583	23017390;	;reaxys	2208118
chebi:98669				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		InChI=1S/C33H38N2O5/c36-27-21-35(19-24-10-12-29(13-11-24)39-28-8-2-1-3-9-28)31-15-14-30(40-32(31)23-38-22-27)18-33(37)34-17-16-25-6-4-5-7-26(25)20-34/h1-13,27,30-32,36H,14-23H2/t27-,30-,31+,32-/m0/s1	C1C[C@@H]2[C@H](COC[C@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@@H]1CC(=O)N5CCC6=CC=CC=C6C5	542.666	HJQSQTAMFLANGO-ZKKLFSJWSA-N	C33H38N2O5		chebi:35618		lincs	LSM-10048;	;formula	C33H38N2O5
chebi:78272				9-cis-retinol		9-cis-retinol	FPIPGXGPPPQFEQ-MKOSUFFBSA-N	286.45160	C20H30O	(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol	(9cis)-retinol	C\\C(=C/CO)\\C=C\\C=C(\\C)/C=C/C1=C(C)CCCC1(C)C	InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8-,17-13+		chebi:50211		kegg	C16682;	;hmdb	HMDB06217;	;formula	C20H30O;	;lipid_maps_instance	LMPR01090009;	;cas	22737-97-9;	;pmid	15572038	11140907;	;reaxys	2054551
chebi:64812				2,4-dimethylbenzoate		InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)/p-1	2,4-dimethylbenzoate	2,4-dimethylbenzoate anion	Cc1ccc(C([O-])=O)c(C)c1	C9H9O2	149.16660	BKYWPNROPGQIFZ-UHFFFAOYSA-M		chebi:64813		reaxys	3905216;	;formula	C9H9O2
chebi:90354				Phe-Gln		InChI=1S/C14H19N3O4/c15-10(8-9-4-2-1-3-5-9)13(19)17-11(14(20)21)6-7-12(16)18/h1-5,10-11H,6-8,15H2,(H2,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1	293.319	L-phenylalanyl-L-glutamine	N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CC1=CC=CC=C1	phenylalanylglutamine	L-Phe-L-Gln	C14H19N3O4	KLAONOISLHWJEE-QWRGUYRKSA-N		chebi:46761		hmdb	HMDB28993;	;reaxys	2766970;	;formula	C14H19N3O4
chebi:114513				N2-(4-methylphenyl)-6-[(2-pyrimidinylthio)methyl]-1,3,5-triazine-2,4-diamine		CC1=CC=C(C=C1)NC2=NC(=NC(=N2)N)CSC3=NC=CC=N3	SZOPRAYQMXOLOM-UHFFFAOYSA-N	C15H15N7S	325.393	InChI=1S/C15H15N7S/c1-10-3-5-11(6-4-10)19-14-21-12(20-13(16)22-14)9-23-15-17-7-2-8-18-15/h2-8H,9H2,1H3,(H3,16,19,20,21,22)				lincs	LSM-25974;	;formula	C15H15N7S
chebi:18558				(3E)-4-(5-amino-2-hydroxyphenyl)-2-oxobut-3-enoic acid		InChI=1S/C10H9NO4/c11-7-2-4-8(12)6(5-7)1-3-9(13)10(14)15/h1-5,12H,11H2,(H,14,15)/b3-1+	207.18280	C10H9NO4	Nc1ccc(O)c(\\C=C\\C(=O)C(O)=O)c1	(3E)-4-(5-amino-2-hydroxyphenyl)-2-oxobut-3-enoic acid	BZGJCDWVAPDSDE-HNQUOIGGSA-N	(3E)-4-(5-Amino-2-hydroxy-phenyl)-2-oxo-but-3-ene-1-oic-acid		chebi:35910		um-bbd_compid	c0759;	;formula	C10H9NO4
chebi:132927				pentacycloanammoxic acid		8-[5]-ladderane-octanoic acid	302.452	C1CC2C1C3C2C4C3C5C4C(C5)CCCCCCCC(=O)O	C20H30O2	8-(Pentacyclo[6.4.0.0(2,7).0(3,6).0(9,12)]dodec-4-yl)octanoic acid	ZKKJRZDMLYQUNK-UHFFFAOYSA-N	InChI=1S/C20H30O2/c21-15(22)7-5-3-1-2-4-6-11-10-14-16(11)20-18-13-9-8-12(13)17(18)19(14)20/h11-14,16-20H,1-10H2,(H,21,22)				chemspider	8147776;	;pubchem	9972184;	;formula	C20H30O2;	;lipid_maps_instance	LMFA01140004
chebi:114776				5-methoxy-3-methyl-2-benzofurancarboxylic acid (3-cyano-4-imino-2-oxopentyl) ester		XFCJGXQPMBMOEL-UHFFFAOYSA-N	InChI=1S/C17H16N2O5/c1-9-12-6-11(22-3)4-5-15(12)24-16(9)17(21)23-8-14(20)13(7-18)10(2)19/h4-6,13,19H,8H2,1-3H3	CC1=C(OC2=C1C=C(C=C2)OC)C(=O)OCC(=O)C(C#N)C(=N)C	C17H16N2O5	328.320				lincs	LSM-26239;	;formula	C17H16N2O5
chebi:92733				1-(2-methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea		319.318	CC1=NC2=C(O1)C=C(C=C2)NC(=O)NC3=C4C(=NC=C3)C=CC=N4	AKMNUCBQGHFICM-UHFFFAOYSA-N	InChI=1S/C17H13N5O2/c1-10-20-12-5-4-11(9-15(12)24-10)21-17(23)22-14-6-8-18-13-3-2-7-19-16(13)14/h2-9H,1H3,(H2,18,21,22,23)	C17H13N5O2				lincs	LSM-2924;	;formula	C17H13N5O2
chebi:48650				1,5-dimethyltetralin		160.25544	1,2,3,4-tetrahydro-1,5-dimethylnaphthalene	1,5-dimethyl-1,2,3,4-tetrahydronaphthalene	InChI=1S/C12H16/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3,5,8,10H,4,6-7H2,1-2H3	C12H16	CC1CCCc2c(C)cccc12	BMADLDGHUBLVMQ-UHFFFAOYSA-N	1,5-DMT				cas	21564-91-0;	;patent	EP1849758;	;beilstein	3233494;	;reaxys	3233494;	;formula	C12H16
chebi:97203				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		391.505	C21H33N3O4	InChI=1S/C21H33N3O4/c1-6-7-20(25)23-16-8-9-17-18(10-16)28-13-15(3)22-11-14(2)19(27-5)12-24(4)21(17)26/h8-10,14-15,19,22H,6-7,11-13H2,1-5H3,(H,23,25)/t14-,15+,19+/m0/s1	AZDABJQXNZGANX-QMTMVMCOSA-N	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN[C@@H](CO2)C)C)OC)C		chebi:24995		lincs	LSM-8582;	;formula	C21H33N3O4
chebi:85401				1-heptadecanoyl-sn-glycero-3-phosphoserine		PS(17:0/0:0)	1-heptadecanoyl-glycero-3-phosphoserine	InChI=1S/C23H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(26)31-17-20(25)18-32-34(29,30)33-19-21(24)23(27)28/h20-21,25H,2-19,24H2,1H3,(H,27,28)(H,29,30)/t20-,21+/m1/s1	CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O	RBXXJOPBVLMRSZ-RTWAWAEBSA-N	C23H46NO9P	O-{[(2R)-3-(heptadecanoyloxy)-2-hydroxypropoxy](hydroxy)phosphoryl}-L-serine	511.58640		chebi:52603		formula	C23H46NO9P;	;lipid_maps_instance	LMGP03050030
chebi:63081				(S,S)-formoterol		N-{2-hydroxy-5-[(1S)-1-hydroxy-2-{[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide	(+)-formoterol	InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m0/s1	344.40490	(S,S)-N-[2-hydroxy-5-[1-hydroxy-2-[[2-(4-methoxyphenyl)-1-methylethyl]amino]ethyl]phenyl]formaldehyde	BPZSYCZIITTYBL-ORAYPTAESA-N	C19H24N2O4	[H]C(=O)Nc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(OC)cc1		chebi:63082		lincs	LSM-4251;	;reaxys	7861826;	;formula	C19H24N2O4
chebi:81235				Schizonepetoside D		330.37340	CC1CCC(C(=C)COC2OC(CO)C(O)C(O)C2O)C(=O)C1	C16H26O7	InChI=1S/C16H26O7/c1-8-3-4-10(11(18)5-8)9(2)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h8,10,12-17,19-21H,2-7H2,1H3	JOKDHQYGCOQQKW-UHFFFAOYSA-N				kegg	C17637;	;formula	C16H26O7
chebi:94844				[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate		UXEBRVJXMPMKIC-GUHRZNIVSA-N	InChI=1S/2C15H21N3O2/c2*1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h2*5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t2*13-,15+/m11/s1	C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C.C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C	550.693	C30H42N6O4				lincs	LSM-6060;	;formula	C30H42N6O4
chebi:49125				N-(beta-D-glucosyl)nicotinate		InChI=1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/t7-,8-,9+,10-,11-/m1/s1	1-beta-D-glucopyranosylpyridinium-3-carboxylate	285.25004	C12H15NO7	CRXJVFIHZPTDKA-KAMPLNKDSA-N	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O		chebi:15917		beilstein	7390118;	;formula	C12H15NO7
chebi:77399				D-alpha-phenylglycine zwitterion		151.16260	(R)-2-amino-2-phenylacetic acid zwitterion	(R)-phenylglycine zwitterion	(2R)-azaniumyl(phenyl)acetate	C8H9NO2	InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m1/s1	(2R)-ammonio(phenyl)acetate	(D)-phenylglycine zwitterion	D-alpha-phenylglycine	ZGUNAGUHMKGQNY-SSDOTTSWSA-N	[NH3+][C@@H](C([O-])=O)c1ccccc1		chebi:59871		formula	C8H9NO2
chebi:110213				2-[(1R,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		JQYAUOPJHODSNH-DPQLKAKJSA-N	487.977	C25H30ClN3O5	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl	InChI=1S/C25H30ClN3O5/c1-29(2)13-24(32)28-17-7-8-21-19(9-17)20-10-18(33-22(14-30)25(20)34-21)11-23(31)27-12-15-3-5-16(26)6-4-15/h3-9,18,20,22,25,30H,10-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,20+,22-,25-/m1/s1		chebi:22475		lincs	LSM-21662;	;formula	C25H30ClN3O5
chebi:62306				alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		2363.33820	(Gal)6 (Glc)1 (GlcNAc)3 (LFuc)2 (Cer)1	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	C97H165N4O61R		chebi:24121	chebi:62308		kegg	G10387;	;pmid	9076511;	;formula	C97H165N4O61R
chebi:17470		chebi:19429	chebi:11484	chebi:1227		2-O-caffeoylglucaric acid		2-O-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-D-glucaric acid	2-O-caffeoylglucarate	2-O-Caffeoylglucarate	O[C@@H]([C@H](O)[C@@H](OC(=O)\\C=C\\c1ccc(O)c(O)c1)C(O)=O)[C@H](O)C(O)=O	C15H16O11	OMIXKOJEIRRAJW-CDEBNWADSA-N	372.28094	InChI=1S/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/b4-2+/t10-,11-,12-,13+/m0/s1		chebi:33797		kegg	C03062;	;formula	C15H16O11
chebi:101740				1-(3-chlorophenyl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		WJKSFTDVZIMVMK-WCJKSRRJSA-N	474.981	C24H31ClN4O4	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H31ClN4O4/c1-15-12-26-16(2)14-33-21-9-8-19(11-20(21)23(30)29(3)13-22(15)32-4)28-24(31)27-18-7-5-6-17(25)10-18/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16-,22-/m0/s1		chebi:24995		lincs	LSM-13102;	;formula	C24H31ClN4O4
chebi:88593				1-Methyl-4-(1-methyl-2-propenyl)-benzene		CC=CC=1C=C(C=CC1C)C(C)C	IRICXAFZMINCTB-UHFFFAOYSA-N	1-methyl-2-(prop-1-en-1-yl)-4-(propan-2-yl)benzene	174.283	C13H18	InChI=1S/C13H18/c1-5-6-13-9-12(10(2)3)8-7-11(13)4/h5-10H,1-4H3				hmdb	HMDB61824;	;pmid	15217274	15241942	24421258	10022208	15018062	21614534	16794866;	;formula	C13H18
chebi:10516				dTDP-4-oxo-5-C-methyl-L-rhamnose		dTDP-4-oxo-5-C-methyl-L-rhamnose	C17H26N2O15P2	BZFIQNRMGGOSLJ-XGBCXMNYSA-N	dTDP-4-oxo-6-deoxy-5-C-methyl-L-mannose	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3OC(C)(C)C(=O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	InChI=1S/C17H26N2O15P2/c1-7-5-19(16(25)18-14(7)24)10-4-8(20)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(22)11(21)13(23)17(2,3)32-15/h5,8-12,15,20-22H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,18,24,25)/t8-,9+,10+,11-,12+,15+/m0/s1	560.341				kegg	C11460;	;formula	C17H26N2O15P2
chebi:122463				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridinecarboxamide		CJRAIIYLTSRGNA-VYDXJSESSA-N	C1CCN(CC1)C(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CC=CC=N3	C19H25N3O4	359.420	InChI=1S/C19H25N3O4/c23-13-17-15(21-19(25)16-6-2-3-9-20-16)8-7-14(26-17)12-18(24)22-10-4-1-5-11-22/h2-3,6-9,14-15,17,23H,1,4-5,10-13H2,(H,21,25)/t14-,15+,17+/m1/s1		chebi:25529		lincs	LSM-33906;	;formula	C19H25N3O4
chebi:43967				N(2),N(2)-dimethylguanosine 5'-monophosphate		CN(C)c1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	N,N-dimethylguanosine 5'-(dihydrogen phosphate)	InChI=1S/C12H18N5O8P/c1-16(2)12-14-9-6(10(20)15-12)13-4-17(9)11-8(19)7(18)5(25-11)3-24-26(21,22)23/h4-5,7-8,11,18-19H,3H2,1-2H3,(H,14,15,20)(H2,21,22,23)/t5-,7-,8-,11-/m1/s1	C12H18N5O8P	N(2),N(2)-dimethylguanosine 5'-phosphate	N(2),N(2)-dimethyl-GMP	IWJFVRMOIKWYNZ-IOSLPCCCSA-N	391.27380		chebi:37021		pdbechem	M2G;	;reaxys	1232099;	;formula	C12H18N5O8P
chebi:8985				SDZ PSC 833		1214.624	InChI=1S/C63H111N11O12/c1-26-27-28-41(16)53(76)52-57(80)67-49(38(10)11)61(84)68(19)33-48(75)69(20)44(29-34(2)3)56(79)66-50(39(12)13)62(85)70(21)45(30-35(4)5)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(31-36(6)7)59(82)72(23)47(32-37(8)9)60(83)73(24)51(40(14)15)63(86)74(52)25/h26-27,34-47,49-52H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-26+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52+/m1/s1	Valspodar	C63H111N11O12	C\\C=C\\C[C@@H](C)C(=O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](NC1=O)C(C)C)C(C)C	YJDYDFNKCBANTM-QCWCSKBGSA-N	SDZ PSC 833	3'-Keto-bmt(1)-val(2)-cyclosporin A		chebi:24613		cas	121584-18-7;	;kegg	C11213	D06277;	;formula	C63H111N11O12
chebi:57347				3-oxo-fatty acyl-CoA(4-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O	3-oxoacyl-coenzyme A	C24H33N7O18P3SR	3-ketoacyl-coenzyme A	3-ketoacyl-CoA	3-oxo-fatty acyl-CoA		chebi:90726	chebi:77636		metacyc	3-KETOACYL-COA;	;formula	C24H33N7O18P3SR
chebi:68345				Calceolarioside B		C23H26O11	InChI=1S/C23H26O11/c24-14-4-1-12(9-16(14)26)3-6-19(28)33-11-18-20(29)21(30)22(31)23(34-18)32-8-7-13-2-5-15(25)17(27)10-13/h1-6,9-10,18,20-27,29-31H,7-8,11H2/b6-3+/t18-,20-,21+,22-,23-/m1/s1	478.44590	LFKQVVDFNHDYNK-FOXCETOMSA-N	2-(3,4-Dihydroxyphenyl)ethyl 6-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-beta-D-glucopyranoside	O[C@@H]1[C@@H](COC(=O)\\C=C\\c2ccc(O)c(O)c2)O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@H]1O		chebi:24689		pmid	21261296;	;formula	C23H26O11
chebi:119067				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]ethyl]-3-oxanyl]propanamide		417.423	CCC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CCNC(=O)NC2=CC=C(C=C2)C(F)(F)F	InChI=1S/C19H26F3N3O4/c1-2-17(27)25-15-8-7-14(29-16(15)11-26)9-10-23-18(28)24-13-5-3-12(4-6-13)19(20,21)22/h3-6,14-16,26H,2,7-11H2,1H3,(H,25,27)(H2,23,24,28)/t14-,15+,16+/m1/s1	C19H26F3N3O4	IVJDFQRYYIVNGV-PMPSAXMXSA-N				lincs	LSM-30516;	;formula	C19H26F3N3O4
chebi:125501				4-[2-[3-bromo-4-[2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol		393.274	OXPHQQMZTXMEGO-UHFFFAOYSA-N	C22H17BrO2	C1=CC(=CC=C1C=CC2=CC(=C(C=C2)C=CC3=CC=C(C=C3)O)Br)O	InChI=1S/C22H17BrO2/c23-22-15-18(2-1-16-5-11-20(24)12-6-16)4-10-19(22)9-3-17-7-13-21(25)14-8-17/h1-15,24-25H				lincs	LSM-37005;	;formula	C22H17BrO2
chebi:66451				Scutebarbatine K(rel)		[H][C@]12CCC=C(C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@](C)(O)[C@]2(C)\\C=C\\C1=CC(=O)OC1	C28H33NO7	495.56410	ZAAJNCSDZGGPSE-GNSXTQCCSA-N	InChI=1S/C28H33NO7/c1-17-8-6-10-21-26(3,12-11-19-14-22(31)34-16-19)28(5,33)24(35-18(2)30)23(27(17,21)4)36-25(32)20-9-7-13-29-15-20/h7-9,11-15,21,23-24,33H,6,10,16H2,1-5H3/b12-11+/t21-,23+,24+,26-,27+,28+/m1/s1		chebi:49193		pmid	18239311;	;formula	C28H33NO7
chebi:85656				N-acyllysophosphatidylethanolamine		C7H12NO8PR2	O[C@H](COC([*])=O)COP(O)(=O)OCCNC([*])=O	N,1-diacyl-sn-glycero-3-phosphoethanolamine		chebi:37739		formula	C7H12NO8PR2
chebi:85556				trans,trans-2,4-dienoyl-CoA		C26H39N7O17P3SR	(2E,4E)-dienoyl-CoA	trans,trans-2,4-dienoyl-coenzyme A	(2E,4E)-dienoyl-coenzyme A	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C=C\\[*]		chebi:50998		formula	C26H39N7O17P3SR
chebi:52176				NIR-2 dye		dipotassium 2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate	849.08500	AUQMGYLQQPSCNH-UHFFFAOYSA-L	InChI=1S/C36H40N2O11S3.2K/c1-6-37-29-17-15-25-26(21-24(51(44,45)46)22-30(25)52(47,48)49)33(29)36(4,5)32(37)13-9-7-8-12-31-35(2,3)27-20-23(34(39)40)14-16-28(27)38(31)18-10-11-19-50(41,42)43;;/h7-9,12-17,20-22H,6,10-11,18-19H2,1-5H3,(H3-,39,40,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2	Near infrared 2	Near infrared cromophore 2	NIR2	C36H38K2N2O11S3	[K+].[K+].[H]C(C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O	dipotassium 2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate				patent	WO03082988;	;formula	C36H38K2N2O11S3
chebi:22542				androstane-3,17-dione		InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12?,14-,15-,16-,18-,19-/m0/s1	C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@]34C)[C@@H]1CCC2=O	RAJWOBJTTGJROA-RNQTWYFASA-N	288.42440	androstane-3,17-dione	C19H28O2		chebi:47788	chebi:19168		wikipedia	Androstanedione;	;formula	C19H28O2
chebi:80818				Deoxyschizandrin		COc1cc2CC(C)C(C)Cc3cc(OC)c(OC)c(OC)c3-c2c(OC)c1OC	416.50730	C24H32O6	InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3	JEJFTTRHGBKKEI-UHFFFAOYSA-N				cas	61281-38-7;	;kegg	C16951;	;formula	C24H32O6
chebi:125728				[(1S)-1'-(cyclohexylmethyl)-7-methoxy-9-methyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](NCC34CCN(CC4)CC5CCCCC5)CO	C25H37N3O2	411.581	NUSRPSJLLQZCNL-OAQYLSRUSA-N	InChI=1S/C25H37N3O2/c1-27-22-14-19(30-2)8-9-20(22)23-24(27)21(16-29)26-17-25(23)10-12-28(13-11-25)15-18-6-4-3-5-7-18/h8-9,14,18,21,26,29H,3-7,10-13,15-17H2,1-2H3/t21-/m1/s1				lincs	LSM-37297;	;formula	C25H37N3O2
chebi:110933				4-chloro-N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		582.154	InChI=1S/C28H40ClN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20+,21-,27+/m1/s1	C28H40ClN3O6S	WPSSTONNMATWEF-RBZJZWSTSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-22377;	;formula	C28H40ClN3O6S
chebi:86685				lignin cw compound-132		304.13107374	KCXJIAKKUMZQAR-UHFFFAOYSA-N	CC(C1=CC=C(C=C1)OCC(C=2C=CC(=C(C2)OC)O)O)O	C17H20O5	InChI=1S/C17H20O5/c1-11(18)12-3-6-14(7-4-12)22-10-16(20)13-5-8-15(19)17(9-13)21-2/h3-9,11,16,18-20H,10H2,1-2H3		chebi:51683		formula	C17H20O5
chebi:39214				abamectin		Abamectin	Avid	MK 936	Zephyr	avermectin B1	Agri-Mek		chebi:39213	chebi:39219		cas	71751-41-2;	;formula	
chebi:28340		chebi:18733		L-2-aminobutyrate		CC[C@H](N)C([O-])=O	(S)-2-Aminobutanoate	102.11186	C4H8NO2	QWCKQJZIFLGMSD-VKHMYHEASA-M	(2S)-2-aminobutanoate	InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1		chebi:59814		beilstein	4958536;	;kegg	C02356;	;gmelin	958982;	;formula	C4H8NO2
chebi:128858				1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		InChI=1S/C20H32N4O4/c1-12(2)22-20(27)23-16-8-6-7-15-18(16)28-17(9-21-5)13(3)10-24(19(15)26)14(4)11-25/h6-8,12-14,17,21,25H,9-11H2,1-5H3,(H2,22,23,27)/t13-,14+,17-/m1/s1	IJNNGEYJEFGHTL-JKIFEVAISA-N	392.493	C20H32N4O4	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@@H]1CNC)[C@@H](C)CO		chebi:35618		lincs	LSM-40410;	;formula	C20H32N4O4
chebi:95974				N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide		539.645	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)C(=O)C4=CN=CC=C4)[C@H](C)CO	ZKVMCHGVVVSISB-OUDXUNEISA-N	InChI=1S/C28H33N3O6S/c1-19-16-31(20(2)18-32)38(34,35)27-12-11-21(23-9-5-6-10-24(23)36-4)14-25(27)37-26(19)17-30(3)28(33)22-8-7-13-29-15-22/h5-15,19-20,26,32H,16-18H2,1-4H3/t19-,20+,26+/m0/s1	C28H33N3O6S		chebi:25529		lincs	LSM-7353;	;formula	C28H33N3O6S
chebi:112138				4-methoxy-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		491.602	InChI=1S/C24H33N3O6S/c1-16-13-25-17(2)15-33-22-11-6-18(12-21(22)24(28)27(3)14-23(16)32-5)26-34(29,30)20-9-7-19(31-4)8-10-20/h6-12,16-17,23,25-26H,13-15H2,1-5H3/t16-,17+,23+/m0/s1	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C	C24H33N3O6S	ZTWKONBDQSNZML-YGKZAACZSA-N		chebi:24995		lincs	LSM-23550;	;formula	C24H33N3O6S
chebi:85091				(2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA(4-)		CCCCC\\C=C/C\\C=C/C\\C=C/CC\\C=C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,18-21,28-30,34-36,40,51-52H,4-7,10,13,16-17,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,15-14-,19-18+,21-20+/t30-,34-,35-,36+,40-/m1/s1	(2E,4E,8Z,11Z,14Z)-eicosapentaenoyl-CoA	1047.94000	C41H60N7O17P3S	VEOYVBZJFWTPAJ-AKGIYQAYSA-J		chebi:77330	chebi:83139		formula	C41H60N7O17P3S
chebi:58066				L-glutamic 5-semialdehyde zwitterion		131.12990	L-glutamate 5-semialdehyde	KABXUUFDPUOJMW-BYPYZUCNSA-N	[H]C(=O)CC[C@H]([NH3+])C([O-])=O	C5H9NO3	(2S)-2-ammonio-5-oxopentanoate	(2S)-2-azaniumyl-5-oxopentanoate	InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1				formula	C5H9NO3
chebi:122775				N-[(5R,6S,9S)-8-benzoyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H33N3O5/c1-17-14-29(25(31)20-9-7-6-8-10-20)18(2)16-34-23-13-21(27-19(3)30)11-12-22(23)26(32)28(4)15-24(17)33-5/h6-13,17-18,24H,14-16H2,1-5H3,(H,27,30)/t17-,18-,24-/m0/s1	467.558	C26H33N3O5	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3	YAGNFVDOBCIATK-XFAGBWLFSA-N		chebi:24995		lincs	LSM-34218;	;formula	C26H33N3O5
chebi:104482				(4S,7S,8S)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C30H37ClN6O6	InChI=1S/C30H37ClN6O6/c1-17-14-37(30(40)34-27-19(3)35-43-20(27)4)18(2)16-42-25-12-11-23(13-24(25)28(38)36(5)15-26(17)41-6)33-29(39)32-22-9-7-21(31)8-10-22/h7-13,17-18,26H,14-16H2,1-6H3,(H,34,40)(H2,32,33,39)/t17-,18-,26+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C	CNFQIZJMIVHXMW-QSAFDGGLSA-N	613.105		chebi:24995		lincs	LSM-15846;	;formula	C30H37ClN6O6
chebi:82378				Acepyrene		C1Cc2cc3cccc4ccc5ccc1c2c5c34	InChI=1S/C18H12/c1-2-11-4-6-13-7-5-12-8-9-15-10-14(3-1)16(11)18(13)17(12)15/h1-7,10H,8-9H2	228.28790	LEYRJZXFRUAKLV-UHFFFAOYSA-N	C18H12	3,4-Dihydrocyclopenta[cd]pyrene				cas	25732-74-5;	;kegg	C19314;	;formula	C18H12
chebi:110122				1-[[(2S,3S)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		548.555	JSXDBGGCWARADO-VOLVWJTLSA-N	C27H31F3N4O5	InChI=1S/C27H31F3N4O5/c1-16-13-34(17(2)15-35)25(37)22-11-19(6-5-18(3)36)12-31-24(22)39-23(16)14-33(4)26(38)32-21-9-7-20(8-10-21)27(28,29)30/h7-12,16-18,23,35-36H,13-15H2,1-4H3,(H,32,38)/t16-,17-,18+,23+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO				lincs	LSM-21549;	;formula	C27H31F3N4O5
chebi:88531				PS(20:4(5Z,8Z,11Z,14Z)/20:3(8Z,11Z,14Z))		PSer(20:4n6/20:3n6)	PSer(40:7)	PSer(20:4w6/20:3w6)	1-Arachidonoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoserine	Phosphatidylserine(20:4/20:3)	IEHVRLNIHFLLMS-WUDDRQCASA-N	PSer(20:4/20:3)	834.072	PS(20:4/20:3)	(2S)-2-amino-3-({hydroxy[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]phosphoryl}oxy)propanoic acid	Phosphatidylserine(40:7)	1-Arachidonoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoserine	C46H76NO10P	Phosphatidylserine(20:4n6/20:3n6)	Phosphatidylserine(20:4w6/20:3w6)	PS(20:4w6/20:3w6)	InChI=1S/C46H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29,31,42-43H,3-10,15-16,21-22,27-28,30,32-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-/t42-,43+/m1/s1	[H][C@](COP(OC[C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(=O)O)(C(O)=O)N	PS(20:4n6/20:3n6)	PS(40:7)		chebi:18303		hmdb	HMDB12437;	;pmid	20671299;	;formula	C46H76NO10P
chebi:120271				3,5-dichloro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]ethyl]benzamide		COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)C3=CC(=CC(=C3)Cl)Cl	C23H27Cl2N3O5	496.384	YKQIDJUJSSSEIT-HKBOAZHASA-N	InChI=1S/C23H27Cl2N3O5/c1-32-18-4-2-17(3-5-18)27-23(31)28-20-7-6-19(33-21(20)13-29)8-9-26-22(30)14-10-15(24)12-16(25)11-14/h2-5,10-12,19-21,29H,6-9,13H2,1H3,(H,26,30)(H2,27,28,31)/t19-,20+,21+/m1/s1				lincs	LSM-31714;	;formula	C23H27Cl2N3O5
chebi:115503				2-amino-3-[(3-methoxyphenyl)hydrazinylidene]-5-phenyl-7-pyrazolo[1,5-a]pyrimidinone		InChI=1S/C19H16N6O2/c1-27-14-9-5-8-13(10-14)22-23-17-18(20)24-25-16(26)11-15(21-19(17)25)12-6-3-2-4-7-12/h2-11,22H,1H3,(H2,20,24)	KBKZKGBBUGWBJI-UHFFFAOYSA-N	COC1=CC=CC(=C1)NN=C2C(=NN3C2=NC(=CC3=O)C4=CC=CC=C4)N	C19H16N6O2	360.370				lincs	LSM-26960;	;formula	C19H16N6O2
chebi:97691				(2S,3S,3aR,9bR)-1-[(2,5-difluorophenyl)methyl]-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-pyrimidin-5-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		GNOSXJXTVJBPTF-LBVMUVSTSA-N	InChI=1S/C25H25F2N5O3/c1-30(2)25(35)23-19(12-33)18-11-31-21(6-4-17(24(31)34)15-8-28-13-29-9-15)22(18)32(23)10-14-7-16(26)3-5-20(14)27/h3-9,13,18-19,22-23,33H,10-12H2,1-2H3/t18-,19-,22+,23-/m0/s1	C25H25F2N5O3	481.495	CN(C)C(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CN=CN=C4)[C@@H]2N1CC5=C(C=CC(=C5)F)F)CO		chebi:22475		lincs	LSM-9070;	;formula	C25H25F2N5O3
chebi:18039		chebi:21781	chebi:12613		N-phospho-L-lombricine		350.16032	N-phosphonolombricine	N[C@@H](COP(O)(=O)OCCNC(=N)NP(O)(O)=O)C(O)=O	N-Phospholombricine	C6H16N4O9P2	InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/t4-/m0/s1	N-Phospho-L-lombricine	N-Phosphoryl lombricine	O-[hydroxy(2-{[imino(phosphonoamino)methyl]amino}ethoxy)phosphoryl]-L-serine	QOYUHKALUMVCHB-BYPYZUCNSA-N	N-Phosphoryllombricine				cas	25540-15-2;	;kegg	C14178;	;formula	C6H16N4O9P2
chebi:97102				(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-[(4-methyl-1-piperazinyl)-oxomethyl]-7-(5-pyrimidinyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		C25H32N6O3	464.561	CN1CCN(CC1)C(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CN=CN=C5)[C@H]3N2CC6CC6)CO	InChI=1S/C25H32N6O3/c1-28-6-8-29(9-7-28)25(34)23-20(14-32)19-13-30-21(22(19)31(23)12-16-2-3-16)5-4-18(24(30)33)17-10-26-15-27-11-17/h4-5,10-11,15-16,19-20,22-23,32H,2-3,6-9,12-14H2,1H3/t19-,20-,22+,23-/m1/s1	NKEKVCULWNFMKR-YXPKMTABSA-N		chebi:22475		lincs	LSM-8481;	;formula	C25H32N6O3
chebi:60084				D-glucitol 6-phosphate(2-)		D-glucitol 6-phosphate dianion	InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1	GACTWZZMVMUKNG-SLPGGIOYSA-L	OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O	D-sorbitol 6-phosphate	260.13580	D-glucitol 6-phosphate	C6H13O9P	6-O-phosphonato-D-glucitol				beilstein	5566995;	;formula	C6H13O9P
chebi:121105				2-[[[4-[bis(2-methoxyethyl)sulfamoyl]phenyl]-oxomethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide		COCCN(CCOC)S(=O)(=O)C1=CC=C(C=C1)C(=O)NC2=C(C3=C(S2)CCCCC3)C(=O)N	C23H31N3O6S2	InChI=1S/C23H31N3O6S2/c1-31-14-12-26(13-15-32-2)34(29,30)17-10-8-16(9-11-17)22(28)25-23-20(21(24)27)18-6-4-3-5-7-19(18)33-23/h8-11H,3-7,12-15H2,1-2H3,(H2,24,27)(H,25,28)	509.642	YNDCIGVPNHQHLU-UHFFFAOYSA-N				lincs	LSM-32548;	;formula	C23H31N3O6S2
chebi:30495				sulfur tetrafluoride		QHMQWEPBXSHHLH-UHFFFAOYSA-N	FS(F)(F)F	sulfur(4+) fluoride	sulfur(IV) fluoride	SF4	[SF4]	108.05961	InChI=1S/F4S/c1-5(2,3)4	F4S	tetrafluoridosulfur	sulfur tetrafluoride				cas	7783-60-0;	;gmelin	2072;	;molbase	970;	;formula	F4S
chebi:115369				1-(3,5-dimethyl-4-isoxazolyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		UPIUFFQPNYDCFX-QZMQVMSPSA-N	InChI=1S/C26H39N5O5/c1-8-11-31-13-16(2)23(34-7)14-30(6)25(32)21-10-9-20(12-22(21)35-15-17(31)3)27-26(33)28-24-18(4)29-36-19(24)5/h9-10,12,16-17,23H,8,11,13-15H2,1-7H3,(H2,27,28,33)/t16-,17-,23+/m1/s1	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@H]1C)C)OC)C	501.619	C26H39N5O5		chebi:24995		lincs	LSM-26826;	;formula	C26H39N5O5
chebi:113173				2-[[2-(4-methoxyphenyl)-6-methyl-1-benzopyran-4-ylidene]amino]-4-methylpentanoic acid		CC1=CC2=C(C=C1)OC(=CC2=NC(CC(C)C)C(=O)O)C3=CC=C(C=C3)OC	DCMJHVDYYQLBFE-UHFFFAOYSA-N	InChI=1S/C23H25NO4/c1-14(2)11-20(23(25)26)24-19-13-22(16-6-8-17(27-4)9-7-16)28-21-10-5-15(3)12-18(19)21/h5-10,12-14,20H,11H2,1-4H3,(H,25,26)	C23H25NO4	379.450		chebi:25698		lincs	LSM-24584;	;formula	C23H25NO4
chebi:93126				4-fluorobenzoic acid 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		402.828	C19H12ClFN2O3S	C1=CC(=CC=C1C2=NN=C(O2)SCC#CCOC(=O)C3=CC=C(C=C3)F)Cl	FCAQXYFPTFDQEH-UHFFFAOYSA-N	InChI=1S/C19H12ClFN2O3S/c20-15-7-3-13(4-8-15)17-22-23-19(26-17)27-12-2-1-11-25-18(24)14-5-9-16(21)10-6-14/h3-10H,11-12H2		chebi:36054		lincs	LSM-3436;	;formula	C19H12ClFN2O3S
chebi:97980				LSM-9359		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H]4CCCN4C)[C@@H](C)CO	InChI=1S/C29H39N3O4/c1-20-16-32(21(2)18-33)28(34)25-13-8-7-12-24(25)23-11-6-5-10-22(23)19-36-27(20)17-31(4)29(35)26-14-9-15-30(26)3/h5-8,10-13,20-21,26-27,33H,9,14-19H2,1-4H3/t20-,21-,26+,27-/m0/s1	PIMBJQHAALXIRA-XMODGQSNSA-N	C29H39N3O4	493.639				lincs	LSM-9359;	;formula	C29H39N3O4
chebi:41988				3,4-dihydrozebularine		C9H14N2O5	230.21790	InChI=1S/C9H14N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1,3,5-8,12-14H,2,4H2,(H,10,15)/t5-,6-,7-,8-/m1/s1	1-(beta-D-ribofuranosyl)-3,4-dihydropyrimidin-2(1H)-one	3,4-dihydro-1-beta-D-ribofuranosyl-2(1H)-pyrimidinone	NVRAAJMSMZQKRW-WCTZXXKLSA-N	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CCNC1=O	1-beta-D-ribofuranosyl-3,4-dihydropyrimidin-2(1H)-one		chebi:39446		pdbechem	DHZ;	;reaxys	6406812;	;formula	C9H14N2O5
chebi:37020				purine ribonucleoside 3'-monophosphate		purine ribonucleoside 3'-monophosphates		chebi:37009	chebi:26397		formula	
chebi:116426				6-(2-chlorophenyl)-3-methyl-2-[4-morpholinyl(oxo)methyl]-1,5,6,7-tetrahydroindol-4-one		C20H21ClN2O3	ZUFSHMVDVFUFHP-UHFFFAOYSA-N	InChI=1S/C20H21ClN2O3/c1-12-18-16(22-19(12)20(25)23-6-8-26-9-7-23)10-13(11-17(18)24)14-4-2-3-5-15(14)21/h2-5,13,22H,6-11H2,1H3	372.846	CC1=C(NC2=C1C(=O)CC(C2)C3=CC=CC=C3Cl)C(=O)N4CCOCC4				lincs	LSM-27880;	;formula	C20H21ClN2O3
chebi:100466				(2S,3R,4R)-1-(5-ethyl-2-thiazolyl)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		IQRVCTXELZIWDH-QHAWAJNXSA-N	InChI=1S/C22H20FN3OS/c1-2-18-12-25-22(28-18)26-19(11-24)21(20(26)13-27)15-8-6-14(7-9-15)16-4-3-5-17(23)10-16/h3-10,12,19-21,27H,2,13H2,1H3/t19-,20+,21-/m1/s1	393.479	C22H20FN3OS	CCC1=CN=C(S1)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C4=CC(=CC=C4)F)CO				lincs	LSM-11840;	;formula	C22H20FN3OS
chebi:87174				(+)-(1S,2S)-norcoronamic acid		(+)-NCA	(1S,2S)-norcoronamic acid	InChI=1S/C5H9NO2/c1-3-2-5(3,6)4(7)8/h3H,2,6H2,1H3,(H,7,8)/t3-,5-/m0/s1	C5H9NO2	(1S,2S)-1-amino-2-methylcyclopropanecarboxylic acid	WCSASARZTXJEJS-UCORVYFPSA-N	115.13050	C[C@H]1C[C@@]1(N)C(O)=O		chebi:83925		pmid	19514719;	;formula	C5H9NO2;	;reaxys	4658756
chebi:113222				2-[[5-[4-(1-piperidinylsulfonyl)phenyl]-1H-1,2,4-triazol-3-yl]thio]-N-(2-thiazolyl)acetamide		C18H20N6O3S3	STBDGRDQNSSTBD-UHFFFAOYSA-N	C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C3=NC(=NN3)SCC(=O)NC4=NC=CS4	464.589	InChI=1S/C18H20N6O3S3/c25-15(20-17-19-8-11-28-17)12-29-18-21-16(22-23-18)13-4-6-14(7-5-13)30(26,27)24-9-2-1-3-10-24/h4-8,11H,1-3,9-10,12H2,(H,19,20,25)(H,21,22,23)				lincs	LSM-24633;	;formula	C18H20N6O3S3
chebi:31644				gadoversetamide		gadolinium 8,11-bis(carboxylatomethyl)-14-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-6-oxo-2-oxa-5,8,11,14-tetraazahexadecan-16-oate	[Gd+3].COCCNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NCCOC)CC([O-])=O)CC([O-])=O	C20H34GdN5O10	C20H34N5O10.Gd	gadoversetamide	661.76166	HBEAOBRDTOXWRZ-UHFFFAOYSA-K	OptiMARK	InChI=1S/C20H37N5O10.Gd/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2;/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33);/q;+3/p-3				wikipedia	Gadoversetamide;	;kegg	D01646;	;gmelin	1701622;	;formula	C20H34N5O10.Gd	C20H34GdN5O10;	;cas	131069-91-5;	;drugbank	DB00538;	;reaxys	11736544
chebi:10341				alpha-Ylangene		alpha-Ylangene	204.352	CC(C)C1CC[C@@]2(C)C3CC=C(C)C2C13	VLXDPFLIRFYIME-MWHZVNNOSA-N	C15H24	InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11?,12?,13?,14?,15-/m0/s1				cas	14912-44-8;	;kegg	C09749;	;knapsack	C00003203;	;formula	C15H24
chebi:67634				(-)-(7R,7'R,7''S,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5'-pentamethoxy-7,9':7',9-diepoxy-4,8''-oxy-8,8'-sesquineolignan-7'',9''-diol		GXFLHQASUNLZNY-VLDKHNBESA-N	614.63690	COc1cc(cc(OC)c1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@@H](O)c2cccc(O)c2OC)c(OC)c1	(1S,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(3-hydroxy-2-methoxyphenyl)propane-1,3-diol	InChI=1S/C32H38O12/c1-37-22-9-16(10-23(38-2)28(22)36)29-19-14-43-30(20(19)15-42-29)17-11-24(39-3)32(25(12-17)40-4)44-26(13-33)27(35)18-7-6-8-21(34)31(18)41-5/h6-12,19-20,26-27,29-30,33-36H,13-15H2,1-5H3/t19-,20-,26+,27+,29+,30+/m1/s1	C32H38O12		chebi:15734	chebi:35681	chebi:51681		pmid	21469695;	;formula	C32H38O12
chebi:74212				O-ureido-D-serine		C4H9N3O4	O-(carbamoylamino)-D-serine	(2R)-2-Amino-3-(carbamoylamino)oxypropanoic acid	ZFLDWYJOQSXISF-UWTATZPHSA-N	163.13200	N[C@H](CONC(N)=O)C(O)=O	InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m1/s1		chebi:16733		cas	53459-31-7;	;metacyc	CPD-15320;	;pmid	22307920	20086163	23529730;	;formula	C4H9N3O4;	;reaxys	6696521
chebi:1955				5'-benzoylphosphoadenosine		C17H18N5O8P	5'-Benzoylphosphoadenosine		chebi:16406		kegg	C06433;	;formula	C17H18N5O8P
chebi:102372				2-[(2R,4aS,12aS)-8-[[(4-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)Cl)CC(=O)O	458.892	C23H23ClN2O6	InChI=1S/C23H23ClN2O6/c1-26-18-8-7-16(11-21(27)28)32-20(18)12-31-19-9-6-15(10-17(19)23(26)30)25-22(29)13-2-4-14(24)5-3-13/h2-6,9-10,16,18,20H,7-8,11-12H2,1H3,(H,25,29)(H,27,28)/t16-,18+,20-/m1/s1	SDVZNQMNQVCLRJ-IMFGXOCKSA-N				lincs	LSM-13723;	;formula	C23H23ClN2O6
chebi:81137				Cyperotundone		InChI=1S/C15H22O/c1-9-5-6-11-7-12-10(2)13(16)8-15(9,12)14(11,3)4/h9,11H,5-8H2,1-4H3	C15H22O	GIGKXOAUYMWORB-UHFFFAOYSA-N	CC1CCC2CC3=C(C)C(=O)CC13C2(C)C	Cyperenone	218.33460				kegg	C17501;	;formula	C15H22O
chebi:66261				trichodimerol		C28H32O8	InChI=1S/C28H32O8/c1-7-9-11-13-15(29)17-19-23(3)22(32)18(16(30)14-12-10-8-2)20-24(4,21(17)31)28(34)25(19,5)35-27(23,33)26(20,6)36-28/h7-14,19-20,31-34H,1-6H3/b9-7+,10-8+,13-11+,14-12+/t19-,20-,23-,24-,25+,26+,27-,28-/m1/s1	496.54890	VATYWOIGKMMCMM-OXGNLDDNSA-N	C\\C=C\\C=C\\C(=O)C1=C(O)[C@@]2(C)[C@H]3C(C(=O)\\C=C\\C=C\\C)=C(O)[C@@]4(C)[C@@H]1[C@@]1(C)O[C@]4(O)[C@]3(C)O[C@@]21O	BMS-182123		chebi:37407	chebi:51689		pmid	8626236;	;formula	C28H32O8;	;reaxys	7609100
chebi:89762				2,5-Dimethylpyrazine		2,5-Dimethylparadiazine	2,5-Dimethyl pyrazine	InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3	PYRAZINE,2,5-DIMETHYL	2,5-Dimethyl-1,4-diazine	LCZUOKDVTBMCMX-UHFFFAOYSA-N	2,5-Dimethyl-Pyrazine	2,5-Dimethylpiazine	108.141	FEMA 3272	CC1=CN=C(C)C=N1	2, 5-Dimethylpyrazine	2,5-dimethylpyrazine	C6H8N2				wikipedia	2\,5-Dimethylpyrazine;	;cas	123-32-0;	;hmdb	HMDB35289;	;pmid	17314143;	;formula	C6H8N2
chebi:123619				2-[(2S,3S,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide		C16H22N2O5S	ACJRMYKVRUMDSA-AEGPPILISA-N	InChI=1S/C16H22N2O5S/c1-18(2)16(20)10-12-8-9-14(15(11-19)23-12)17-24(21,22)13-6-4-3-5-7-13/h3-9,12,14-15,17,19H,10-11H2,1-2H3/t12-,14-,15+/m0/s1	354.423	CN(C)C(=O)C[C@@H]1C=C[C@@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2		chebi:35358		lincs	LSM-35061;	;formula	C16H22N2O5S
chebi:28970		chebi:19282	chebi:856		biphenyl-2,2'-diol		2,2'-dihydroxy-1,1'-biphenyl	o,o'-dihydroxybiphenyl	IMHDGJOMLMDPJN-UHFFFAOYSA-N	2,2'-biphenol	o,o'-biphenol	[1,1'-biphenyl]-2,2'-diol	InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H	C1(C2=CC=CC=C2O)=CC=CC=C1O	C12H10O2	o-dihydroxydiphenyl	186.207	o,o'-diphenol	2,2'-dihydroxydiphenyl	2,2'-Dihydroxybiphenyl				beilstein	1638363;	;kegg	C03209;	;formula	C12H10O2;	;gmelin	51261;	;cas	1806-29-7;	;reaxys	1638363;	;metacyc	CPD-14144
chebi:95644				3-[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	CBOPBGRHGQIOTR-SYZUXVNWSA-N	InChI=1S/C32H40N4O7S/c1-21-18-36(22(2)20-37)44(40,41)30-15-10-24(23-8-7-9-25(16-23)31(38)34(3)4)17-28(30)43-29(21)19-35(5)32(39)33-26-11-13-27(42-6)14-12-26/h7-17,21-22,29,37H,18-20H2,1-6H3,(H,33,39)/t21-,22-,29-/m0/s1	C32H40N4O7S	624.750				lincs	LSM-7023;	;formula	C32H40N4O7S
chebi:27503		chebi:4207	chebi:21055		aldehydo-D-mannosamine		[H]C(=O)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)CO	D-(+)-Mannosamine	2-amino-2-deoxy-D-mannose	Manosamine	InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4-,5-,6-/m1/s1	2-Amino-2-deoxy-D-mannose	C6H13NO5	FZHXIRIBWMQPQF-KVTDHHQDSA-N	2-amino-2-deoxymannose	179.17110	D-ManN	D-Mannosamine				cas	2636-92-2	14307-02-9;	;pmid	16076127	20096904	12596851	19309147;	;formula	C6H13NO5;	;reaxys	1724601
chebi:121084				3-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde oxime		C15H14N2O5	302.283	UNVDOFRLFOJNHX-UHFFFAOYSA-N	InChI=1S/C15H14N2O5/c1-21-15-8-12(9-16-18)4-7-14(15)22-10-11-2-5-13(6-3-11)17(19)20/h2-9,18H,10H2,1H3	COC1=C(C=CC(=C1)C=NO)OCC2=CC=C(C=C2)[N+](=O)[O-]				lincs	LSM-32527;	;formula	C15H14N2O5
chebi:114539				3-[(2-chloro-6-fluorophenyl)methylthio]-4-ethyl-5-(2-furanyl)-1,2,4-triazole		C15H13ClFN3OS	CCN1C(=NN=C1SCC2=C(C=CC=C2Cl)F)C3=CC=CO3	KXOCFNLXACBBKO-UHFFFAOYSA-N	337.801	InChI=1S/C15H13ClFN3OS/c1-2-20-14(13-7-4-8-21-13)18-19-15(20)22-9-10-11(16)5-3-6-12(10)17/h3-8H,2,9H2,1H3		chebi:35683		lincs	LSM-26000;	;formula	C15H13ClFN3OS
chebi:101760				2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide		C1=CC=C(C=C1)NC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)CC3=CN=CC=C3	InChI=1S/C21H23N3O4/c25-14-19-18(24-20(26)11-15-5-4-10-22-13-15)9-8-17(28-19)12-21(27)23-16-6-2-1-3-7-16/h1-10,13,17-19,25H,11-12,14H2,(H,23,27)(H,24,26)/t17-,18+,19+/m0/s1	C21H23N3O4	381.426	XLYDKAUYLYXOHP-IPMKNSEASA-N		chebi:13248		lincs	LSM-13122;	;formula	C21H23N3O4
chebi:79190				20-hydroxyicosanoic acid		20-hydroxyarachidic acid	328.52980	omega-hydroxyicosanoic acid	20-hydroxyeicosanoic acid	C20H40O3	omega-hydroxyarachidic acid	OCCCCCCCCCCCCCCCCCCCC(O)=O	JLDIWYKSFMPIDW-UHFFFAOYSA-N	InChI=1S/C20H40O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h21H,1-19H2,(H,22,23)	20-hydroxyicosanoic acid		chebi:15904	chebi:39418	chebi:10615		reaxys	1794083;	;formula	C20H40O3;	;lipid_maps_instance	LMFA01050075
chebi:113885				(2R)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C27H33FN2O4S	InChI=1S/C27H33FN2O4S/c1-19-15-30(20(2)18-31)35(32,33)27-12-11-22(8-7-21-5-4-6-24(28)13-21)14-25(27)34-26(19)17-29(3)16-23-9-10-23/h4-6,11-14,19-20,23,26,31H,9-10,15-18H2,1-3H3/t19-,20+,26-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC(=CC=C3)F)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	500.627	RFKINOJAXDJBJC-UNVFRBQDSA-N				lincs	LSM-25317;	;formula	C27H33FN2O4S
chebi:91298				lysophosphatidylcholine(0:0/16:1)		C24H48NO7P	LysoPC(0:0/16:1)	[C@@H](CO)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*	493.61420	LPC(0:0/16:1)		chebi:57875	chebi:64560		formula	C24H48NO7P
chebi:80423				D-Thevetose		InChI=1S/C7H14O5/c1-3-4(8)6(11-2)5(9)7(10)12-3/h3-10H,1-2H3/t3-,4-,5-,6+,7?/m1/s1	C7H14O5	OEKPKBBXXDGXNB-QTSLKERKSA-N	CO[C@H]1[C@H](O)[C@@H](C)OC(O)[C@@H]1O	178.18310				kegg	C16287;	;formula	C7H14O5
chebi:58311				(2R)-CDP-glycerol(2-)		475.240	5'-O-[({[(2R)-2,3-dihydroxypropoxy]phosphinato}oxy)phosphinato]cytidine	CDP-glycerol	HHPOUCCVONEPRK-JBSYKWBFSA-L	cytidine 5'-[3-(2,3-dihydroxypropyl) diphosphate]	CDP-glycerol dianion	C12H19N3O13P2	C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@@H](CO)O)(=O)[O-])(=O)[O-]	InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/p-2/t6-,7-,9-,10-,11-/m1/s1				metacyc	CPD-606;	;formula	C12H19N3O13P2
chebi:45271				1-(5-O-phosphono-beta-D-ribofuranosyl)pyrimidin-2(1H)-one		1-(BETA-D-RIBOFURANOSYL)-PYRIMIDIN-2-ONE-5'-PHOSPHATE	C9H13N2O8P	308.18196	LBWXMAFPEFFHIJ-WCTZXXKLSA-N	InChI=1S/C9H13N2O8P/c12-6-5(4-18-20(15,16)17)19-8(7(6)13)11-3-1-2-10-9(11)14/h1-3,5-8,12-13H,4H2,(H2,15,16,17)/t5-,6-,7-,8-/m1/s1	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H])n1c([H])c([H])c([H])nc1=O	1-(5-O-phosphono-beta-D-ribofuranosyl)pyrimidin-2(1H)-one		chebi:39457		pdbechem	PYO;	;formula	C9H13N2O8P
chebi:64409				F-9775B		InChI=1S/C22H18O7/c1-8-5-10(23)16-11(6-8)28-17-15(26)14(25)13-19(27)21(3)12(24)7-9(2)18(21)22(13,4)20(17)29-16/h5-7,18,23,25H,1-4H3	C22H18O7	1,7-dihydroxy-3,8a,11,11b-tetramethyl-11a,11b-dihydrobenzo[b]cyclopenta[2,3]indeno[4,5-e][1,4]dioxine-6,8,9(8aH)-trione	VNWAFOIGZWHSSN-UHFFFAOYSA-N	394.37410	Cc1cc(O)c2OC3=C(Oc2c1)C(=O)C(O)=C1C(=O)C2(C)C(C(C)=CC2=O)C31C				pmid	19666480	20174687;	;formula	C22H18O7
chebi:17903		chebi:11940	chebi:1771	chebi:20296	chebi:11939		4-(dimethylamino)azobenzene		4-(Dimethylamino)azobenzene	4-(N,N-Dimethylamino)azobenzene	C14H15N3	4-(Dimethylamino)phenylazobenzene	JCYPECIVGRXBMO-UHFFFAOYSA-N	N,N-dimethyl-4-(phenylazo)aniline	N,N-dimethyl-4-(phenyldiazenyl)aniline	4-(dimethylamino)azobenzene	N,N-Dimethyl-4-(phenylazo)benzenamine	4-(Phenylazo)-N,N-dimethylaniline	Dimethyl yellow	Methyl yellow	225.28912	InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3	CN(C)c1ccc(cc1)N=Nc1ccccc1	N,N-dimethyl-4-(phenylazo)benzenamine				cas	60-11-7;	;kegg	C03764;	;formula	C14H15N3
chebi:110479				2-[(1S,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		562.560	C27H25F3N2O6S	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=C(C=CC(=C5)F)F	InChI=1S/C27H25F3N2O6S/c28-16-1-5-20(6-2-16)39(35,36)32-18-4-8-24-21(10-18)22-11-19(37-25(14-33)27(22)38-24)12-26(34)31-13-15-9-17(29)3-7-23(15)30/h1-10,19,22,25,27,32-33H,11-14H2,(H,31,34)/t19-,22-,25+,27+/m1/s1	FUBUSFISZJCQOM-JEBXRSONSA-N		chebi:35358		lincs	LSM-21926;	;formula	C27H25F3N2O6S
chebi:51051				N-(3-acetamidopropyl)-4-aminobutanal		VYYITLJUFOHZTF-UHFFFAOYSA-N	InChI=1S/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)	C9H18N2O2	186.25150	N-{3-[(4-oxobutyl)amino]propyl}acetamide	[H]C(=O)CCCNCCCNC(C)=O	10-oxo-5,9-diazaundecanal		chebi:29347	chebi:73359		beilstein	7633229;	;formula	C9H18N2O2
chebi:68636				p-hydroxyphenylbut-3-ene-2-one		4-Hydroxycinnamoylmethane	InChI=1S/C10H10O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h2-7,12H,1H3	OCNIKEFATSKIBE-UHFFFAOYSA-N	p-Hydroxybenzylidene acetone	4-(4-hydroxyphenyl)but-3-en-2-one	[H]C(=C([H])c1ccc(O)cc1)C(C)=O	p-hydroxybenzalacetone	162.18520	4-(p-Hydroxyphenyl)-3-buten-2-one	4-hydroxybenzalacetone	p-Hydroxybenzalacetone	C10H10O2		chebi:51689		kegg	C12088;	;formula	C10H10O2;	;cas	3160-35-8;	;metacyc	CPD-8636;	;pmid	20080733	12226219;	;reaxys	2245163
chebi:111826				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CNC)[C@@H](C)CO	456.536	SBTJRJPUBKNDRG-WCJKSRRJSA-N	InChI=1S/C24H32N4O5/c1-15-13-28(16(2)14-29)23(30)20-11-18(7-10-21(20)33-22(15)12-25-3)27-24(31)26-17-5-8-19(32-4)9-6-17/h5-11,15-16,22,25,29H,12-14H2,1-4H3,(H2,26,27,31)/t15-,16-,22-/m0/s1	C24H32N4O5				lincs	LSM-23239;	;formula	C24H32N4O5
chebi:97641				1-(4-chlorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propanoyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C27H35ClN4O5	FPIGUEAYUNMTQH-NXMSCROESA-N	531.045	CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)OC[C@@H]1C)C)OC)C	InChI=1S/C27H35ClN4O5/c1-6-25(33)32-14-17(2)24(36-5)15-31(4)26(34)22-12-11-21(13-23(22)37-16-18(32)3)30-27(35)29-20-9-7-19(28)8-10-20/h7-13,17-18,24H,6,14-16H2,1-5H3,(H2,29,30,35)/t17-,18+,24-/m1/s1		chebi:24995		lincs	LSM-9020;	;formula	C27H35ClN4O5
chebi:82982				glycodeoxycholate		C26H42NO5	448.616	WVULKSPCQVQLCU-BUXLTGKBSA-M	C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC([O-])=O)=O)C)[H])[H])C)O)[H])C	glycodeoxycholate	{[(3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl]amino}acetate	InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1		chebi:57670		formula	C26H42NO5
chebi:113918				(2S)-2-[(4R,5S)-8-(2-methoxyphenyl)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C28H40N2O6S/c1-20-16-30(21(2)19-31)37(32,33)28-10-9-23(24-7-5-6-8-25(24)34-4)15-26(28)36-27(20)18-29(3)17-22-11-13-35-14-12-22/h5-10,15,20-22,27,31H,11-14,16-19H2,1-4H3/t20-,21+,27-/m1/s1	532.694	XVNXZMOLFFKQAU-PBDKAQRYSA-N	C28H40N2O6S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)CC4CCOCC4)[C@@H](C)CO		chebi:51683		lincs	LSM-25350;	;formula	C28H40N2O6S
chebi:18103		chebi:13183	chebi:6315	chebi:21414		L-tyrosine methyl ester 4-sulfate		VBDFIILFQPTRLI-VIFPVBQESA-N	COC(=O)[C@@H](N)Cc1ccc(OS(O)(=O)=O)cc1	275.27936	InChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m0/s1	L-Tyrosine methyl ester 4-sulfate	methyl O-sulfo-L-tyrosinate	C10H13NO6S		chebi:37862	chebi:25248		kegg	C04201;	;formula	C10H13NO6S
chebi:9612				Tokoronin		Tokoronin	GZMNAJUVLAIUAJ-QULIKHEVSA-N	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)[C@@H](O)[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1	C32H52O9	580.751	InChI=1S/C32H52O9/c1-15-7-10-32(39-13-15)16(2)24-23(41-32)12-20-18-6-5-17-11-21(33)26(36)28(31(17,4)19(18)8-9-30(20,24)3)40-29-27(37)25(35)22(34)14-38-29/h15-29,33-37H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32-/m1/s1				cas	27530-69-4;	;kegg	C08916;	;knapsack	C00003595;	;formula	C32H52O9
chebi:16164		chebi:22708	chebi:482	chebi:11135	chebi:14985	chebi:45264		pyrogallol		WQGWDDDVZFFDIG-UHFFFAOYSA-N	InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H	benzene-1,2,3-triol	Pyrogallic acid	126.11004	1,2,3-Trihydroxybenzene	Pyrogallol	1,2,3-Benzenetriol	C6H6O3	1,2,3-trihydroxybenzene	Oc1cccc(O)c1O				wikipedia	Pyrogallol;	;um-bbd_compid	c0025;	;kegg	C01108;	;hmdb	HMDB13674;	;formula	C6H6O3;	;cas	87-66-1;	;reaxys	907431;	;metacyc	PYROGALLOL;	;knapsack	C00002670;	;pmid	18506365	10427737	24415452	24458986	19948158	18760383
chebi:65532				3,15-di-O-acetylbruceolide		C25H30O12	ZDBJNNBVIRSCJN-LFVFYYESSA-N	InChI=1S/C25H30O12/c1-9-12-6-14-24-8-34-25(22(32)33-5,19(24)17(21(31)37-14)36-11(3)27)20(30)15(29)18(24)23(12,4)7-13(28)16(9)35-10(2)26/h12,14-15,17-20,29-30H,6-8H2,1-5H3/t12-,14+,15+,17+,18+,19+,20-,23-,24+,25+/m0/s1	522.49850	methyl (11beta,12alpha,15beta)-3,15-bis(acetyloxy)-11,12-dihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate	COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(C)=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O		chebi:25248	chebi:33823	chebi:18946	chebi:47622	chebi:37407	chebi:51689		formula	C25H30O12
chebi:84587				2,3-saturated fatty aldehyde		C3H5OR	[*]CCC=O	2,3-saturated fatty aldehyde	57.07120		chebi:35746		formula	C3H5OR
chebi:31583				Etizolam		Etizolam	C17H15ClN4S				cas	40054-69-1;	;kegg	D01514;	;formula	C17H15ClN4S
chebi:67145				fumigaclavine A(1+)		GJSSYQDXZLZOLR-IMKJFWDFSA-O	299.38740	[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)C[NH+]2C	InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/p+1/t10-,15+,17+,18-/m0/s1	(8beta,9beta)-6,8-dimethylergolin-6-ium-9-yl acetate	fumigaclavine A	C18H23N2O2				pmid	19672909;	;formula	C18H23N2O2;	;metacyc	CPD-12329
chebi:82018				Fluthiacet		XWROTTLWMHCFEC-LGMDPLHJSA-N	C14H13ClFN3O3S2	389.85300	InChI=1S/C14H13ClFN3O3S2/c15-8-5-9(16)10(6-11(8)23-7-12(20)21)17-13-18-3-1-2-4-19(18)14(22)24-13/h5-6H,1-4,7H2,(H,20,21)/b17-13-	OC(=O)CSc1cc(\\N=c2/sc(=O)n3CCCCn23)c(F)cc1Cl		chebi:16385		cas	149253-65-6;	;kegg	C18859;	;formula	C14H13ClFN3O3S2
chebi:121886				[4-[(2-fluorophenyl)methoxy]phenyl]-(1-pyrrolidinyl)methanethione		C1CCN(C1)C(=S)C2=CC=C(C=C2)OCC3=CC=CC=C3F	InChI=1S/C18H18FNOS/c19-17-6-2-1-5-15(17)13-21-16-9-7-14(8-10-16)18(22)20-11-3-4-12-20/h1-2,5-10H,3-4,11-13H2	C18H18FNOS	JFQIUEJMDJFBSH-UHFFFAOYSA-N	315.407		chebi:35618		lincs	LSM-33329;	;formula	C18H18FNOS
chebi:29015		chebi:10630	chebi:23251		ethyl p-methoxycinnamate		DHNGCHLFKUPGPX-RMKNXTFCSA-N	InChI=1S/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3/b9-6+	CCOC(=O)\\C=C\\c1ccc(OC)cc1	C12H14O3	p-Methoxycinnamic acid ethyl ester	p-methoxycinnamic acid ethyl ester	Ethyl p-methoxycinnamate	206.238	cinnamic acid ester		chebi:36087		cas	1929-30-2;	;kegg	C10476;	;knapsack	C00002758;	;formula	C12H14O3
chebi:32864				L-prolinium		ONIBWKKTOPOVIA-BYPYZUCNSA-O	OC(=O)[C@@H]1CCC[NH2+]1	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m0/s1	116.13840	(2S)-2-carboxypyrrolidinium	L-proline cation	C5H10NO2	L-prolinium		chebi:32872		gmelin	363493;	;formula	C5H10NO2
chebi:77162				GCK127		896.41340	InChI=1S/C54H105NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-50(58)55-46(43-44-48-52(60)54(62)53(61)49(45-56)63-48)51(59)47(57)41-39-37-35-33-31-16-14-12-10-8-6-4-2/h43-44,46-49,51-54,56-57,59-62H,3-42,45H2,1-2H3,(H,55,58)/b44-43+/t46-,47+,48+,49+,51-,52-,53-,54+/m0/s1	C54H105NO8	CSICITALHNIXPU-MSSILZRDSA-N	(1R)-1,5-anhydro-1-[(1E,3S,4S,5R)-4,5-dihydroxy-3-(nonacosanoylamino)nonadec-1-en-1-yl]-D-galactitol	(3S,4S,5R)-1-C-(alpha-D-galactopyranosyl)-3-(N-nonacosanoylamino)-4,5-nonadec-1,2(E)-enediol	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](\\C=C\\[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC				reaxys	13041199;	;formula	C54H105NO8;	;pmid	19489127	19734232
chebi:103332				1-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		OXLKGXSDHBDOHC-TZKYFUQOSA-N	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	InChI=1S/C29H50N4O5/c1-8-14-32(7)18-27-21(4)17-33(22(5)19-34)28(35)25-16-24(31-29(36)30-20(2)3)12-13-26(25)38-23(6)11-9-10-15-37-27/h12-13,16,20-23,27,34H,8-11,14-15,17-19H2,1-7H3,(H2,30,31,36)/t21-,22-,23+,27-/m0/s1	C29H50N4O5	534.732		chebi:24995		lincs	LSM-14676;	;formula	C29H50N4O5
chebi:75510				5-bromo-4-chloro-3-indolyl beta-D-glucuronide		5-bromo-4-chloroindoxyl beta-D-glucuronide	422.61300	5-Bromo-4-chloro-3-indolylglucuronide	5-bromo-4-chloro-1H-indol-3-yl beta-D-glucopyranosiduronic acid	DHJFFLKPAYHPHU-BYNIDDHOSA-N	Bci-3 glud	C14H13BrClNO7	[H][C@]1(O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)Oc1c[nH]c2ccc(Br)c(Cl)c12	InChI=1S/C14H13BrClNO7/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14,17-20H,(H,21,22)/t9-,10-,11+,12-,14+/m0/s1		chebi:15341		cas	18656-89-8;	;patent	US5358854;	;reaxys	1555937;	;formula	C14H13BrClNO7
chebi:126342				N-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h13-18,20,25-28,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27-,33+/m0/s1	PRNQDRDIWPOXBY-LIHQSLCGSA-N	608.813	C35H52N4O5	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4		chebi:24995		lincs	LSM-37908;	;formula	C35H52N4O5
chebi:112988				N-phenylcarbamic acid 2-phenoxyethyl ester		InChI=1S/C15H15NO3/c17-15(16-13-7-3-1-4-8-13)19-12-11-18-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,16,17)	C15H15NO3	257.285	UQBMHYREWDMIHR-UHFFFAOYSA-N	C1=CC=C(C=C1)NC(=O)OCCOC2=CC=CC=C2		chebi:23003		lincs	LSM-24398;	;formula	C15H15NO3
chebi:108753				1-[[(2R,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C27H38N4O6S/c1-18(2)28-27(34)30(5)16-25-19(3)15-31(20(4)17-32)26(33)14-21-13-22(11-12-24(21)37-25)29-38(35,36)23-9-7-6-8-10-23/h6-13,18-20,25,29,32H,14-17H2,1-5H3,(H,28,34)/t19-,20-,25+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	546.681	C27H38N4O6S	LNIIROWVVFKABQ-FHAGJXEFSA-N		chebi:35358		lincs	LSM-20152;	;formula	C27H38N4O6S
chebi:133668				3-O-methyldopa zwitterion		(2S)-2-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate	C10H13NO4	O=C([O-])[C@@H]([NH3+])CC=1C=C(C(=CC1)O)OC	3-methoxytyrosine zwitterion	3-methoxy-L-tyrosine zwitterion	4-hydroxy-3-methoxy-L-phenylalanine zwitterion	3-O-methyldopa	PFDUUKDQEHURQC-ZETCQYMHSA-N	InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1	211.215		chebi:84824		formula	C10H13NO4
chebi:66257				torososide B		physcion-8-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside	[H][C@]1(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@@H](Oc3cc(OC)cc4C(=O)c5cc(C)cc(O)c5C(=O)c34)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	InChI=1S/C40H52O25/c1-11-3-13-21(15(43)4-11)28(49)22-14(23(13)44)5-12(57-2)6-16(22)60-39-33(54)30(51)25(46)19(63-39)10-59-38-35(56)36(27(48)18(8-42)62-38)65-40-34(55)31(52)26(47)20(64-40)9-58-37-32(53)29(50)24(45)17(7-41)61-37/h3-6,17-20,24-27,29-43,45-48,50-56H,7-10H2,1-2H3/t17-,18-,19-,20-,24-,25-,26-,27-,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39-,40+/m1/s1	8-hydroxy-3-methoxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside	932.82590	PIFVMMPDYLWDPU-QFKVYBHTSA-N	C40H52O25		chebi:37483		hmdb	HMDB34855;	;reaxys	8470805;	;formula	C40H52O25;	;pmid	10434393
chebi:27735		chebi:12100	chebi:21471	chebi:39698	chebi:7090		5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide		5-[(5-Phospho-1-deoxyribulos-1-ylamino)methylideneamino]-1-(5-phosphoribosyl)imidazole-4-carboxamide	N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide	BLKFNHOCHNCLII-GHVQHMAVSA-N	5-[(5-O-phosphono-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-O-phosphono-beta-D-ribosyl)imidazole-4-carboxamide	PRFAR	577.33100	C15H25N5O15P2	InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8-,10+,11-,12-,15-/m1/s1	N(1)-(5'-phosphoribulosyl)-formimino-5-aminoimidazole-4-carboxamide ribonucleotide	[H]C(Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(N)=O)=NCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O	Phosphoribulosyl-formimino-AICAR-phosphate		chebi:37290		pdbechem	2ER;	;kegg	C04916;	;pmid	12795595;	;formula	C15H25N5O15P2
chebi:100581				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C27H38N4O5S	530.682	FGARXSMYVPQAMN-IECBHUPTSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4	InChI=1S/C27H38N4O5S/c1-18-14-31(16-25-28-9-12-37-25)19(2)17-36-23-13-21(29-26(32)20-7-10-35-11-8-20)5-6-22(23)27(33)30(3)15-24(18)34-4/h5-6,9,12-13,18-20,24H,7-8,10-11,14-17H2,1-4H3,(H,29,32)/t18-,19-,24+/m1/s1		chebi:24995		lincs	LSM-11955;	;formula	C27H38N4O5S
chebi:60954				2-hydroxy-2-methylbutanenitrile		methyl ethyl cyanohydrin	C5H9NO	InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3	methyl ethyl ketone cyanohydrin	butanone cyanohydrin	2-hydroxy-2-cyanobutane	2-hydroxy-2-methylbutyronitrile	2-hydroxy-2-methylbutanenitrile	99.13110	ethyl methyl ketone cyanohydrin	CCC(C)(O)C#N	VMEHOTODTPXCKT-UHFFFAOYSA-N		chebi:23437		cas	4111-08-4;	;reaxys	1742152;	;formula	C5H9NO
chebi:132002				CE(18:2)		C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(=O)*)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C	649.085	C45H76O2		chebi:17002		formula	C45H76O2
chebi:68644				estramustine phosphate(2-)		C23H30Cl2NO6P	InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/p-2/t18-,19-,20+,21+,23+/m1/s1	[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21)OP([O-])([O-])=O	(17beta)-3-{[bis(2-chloroethyl)carbamoyl]oxy}estra-1(10),2,4-trien-17-yl phosphate	ADFOJJHRTBFFOF-RBRWEJTLSA-L	518.36700				formula	C23H30Cl2NO6P
chebi:107850				N-[(1-acetyl-3-indolyl)methylideneamino]-2,4-dimethyl-5-thiazolecarboxamide		C17H16N4O2S	InChI=1S/C17H16N4O2S/c1-10-16(24-11(2)19-10)17(23)20-18-8-13-9-21(12(3)22)15-7-5-4-6-14(13)15/h4-9H,1-3H3,(H,20,23)	SENCRTQZPSCASX-UHFFFAOYSA-N	340.401	CC1=C(SC(=N1)C)C(=O)NN=CC2=CN(C3=CC=CC=C32)C(=O)C				lincs	LSM-19227;	;formula	C17H16N4O2S
chebi:133747				gamma-Glu-Thr		C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)O)N)[C@H](O)C)O	L-gamma-Glu-L-Thr	(2S)-2-amino-5-{[(1S,2R)-1-carboxy-2-hydroxypropyl]amino}-5-oxopentanoic acid	C9H16N2O6	gamma-glutamylthreonine	248.234	GWNXFCYUJXASDX-ZDLURKLDSA-N	L-gamma-glutamyl-L-threonine	InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)/t4-,5+,7+/m1/s1		chebi:46761		reaxys	6866882;	;formula	C9H16N2O6
chebi:90381				alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		1115.001	alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)OC[C@@H]([C@@H](*)O)NC(=O)*)O)O)O)NC(=O)C)O[C@@H]6O[C@H]([C@H]([C@H]([C@@H]6O)O)O)C	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	C42H70N2O32R2		chebi:24121	chebi:36642		pmid	12626397;	;formula	C42H70N2O32R2
chebi:23798				dimethoxyflavone		dimethoxyflavones		chebi:25241		formula	
chebi:62381				alpha-Neup5Pr-(2->3)-beta-D-Galp-(1->4)-[alpha-Neup5Pr-(2->3)-beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]beta-D-GlcpNAc-(1->3)-beta-D-Galp		alpha-Neu5Pr-(2->3)-beta-D-Gal-(1->4)-[alpha-Neu5Pr-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]beta-D-GlcNAc-(1->3)-beta-D-Gal	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CC)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	2007.80620	C76H126N4O57	3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[3,5-dideoxy-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	URBDRRFHTZMHHR-DIGSAWKGSA-N	InChI=1S/C76H126N4O57/c1-5-33(95)79-35-21(91)7-75(73(115)116,134-59(35)39(97)23(93)9-81)136-63-44(102)28(14-86)124-71(54(63)112)130-57-31(17-119-68-50(108)48(106)41(99)25(11-83)122-68)128-67(38(47(57)105)78-20(4)90)133-62-43(101)27(13-85)123-70(53(62)111)129-56-30(16-88)126-69(51(109)49(56)107)120-18-32-58(46(104)37(77-19(3)89)66(127-32)132-61-42(100)26(12-84)121-65(114)52(61)110)131-72-55(113)64(45(103)29(15-87)125-72)137-76(74(117)118)8-22(92)36(80-34(96)6-2)60(135-76)40(98)24(94)10-82/h21-32,35-72,81-88,91-94,97-114H,5-18H2,1-4H3,(H,77,89)(H,78,90)(H,79,95)(H,80,96)(H,115,116)(H,117,118)/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65+,66-,67-,68+,69+,70-,71-,72-,75-,76-/m0/s1				pmid	12700231;	;formula	C76H126N4O57
chebi:21622				N-acetylneuraminic acids				chebi:16498		
chebi:41493				2-\{3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl\}-N-[(3-fluoropyridin-2-yl)methyl]acetamide		[H]N(C(=O)C([H])([H])n1c(c([H])nc(N([H])C([H])([H])C(F)(F)c2nc([H])c([H])c([H])c2[H])c1=O)C([H])([H])[H])C([H])([H])c1nc([H])c([H])c([H])c1F	432.39931	InChI=1S/C20H19F3N6O2/c1-13-9-27-18(28-12-20(22,23)16-6-2-3-7-25-16)19(31)29(13)11-17(30)26-10-15-14(21)5-4-8-24-15/h2-9H,10-12H2,1H3,(H,26,30)(H,27,28)	C20H19F3N6O2	2-{3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl}-N-[(3-fluoropyridin-2-yl)methyl]acetamide	JXHWVKOKYDAROD-UHFFFAOYSA-N				pdbechem	CDA;	;formula	C20H19F3N6O2
chebi:79083				3-hydroxy-5-methyl-1-naphthoic acid		3-hydroxy-5-methylnaphthalene-1-carboxylic acid	3-hydroxy-5-methyl-1-naphthoic acid	3-hydroxy-5-methyl-1-naphthalenecarboxylic acid	Cc1cccc2c(cc(O)cc12)C(O)=O	InChI=1S/C12H10O3/c1-7-3-2-4-9-10(7)5-8(13)6-11(9)12(14)15/h2-6,13H,1H3,(H,14,15)	C12H10O3	202.20600	XHCQZAMDSPGKMT-UHFFFAOYSA-N		chebi:25483		reaxys	2805059;	;metacyc	CPD-16515;	;formula	C12H10O3;	;pmid	20485749
chebi:118048				N-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(1-piperidinyl)propanamide		LTXSPIFYGNBEMC-YYWHXJBOSA-N	486.433	InChI=1S/C23H33Cl2N3O4/c24-18-6-4-16(12-19(18)25)14-26-23(31)13-17-5-7-20(21(15-29)32-17)27-22(30)8-11-28-9-2-1-3-10-28/h4,6,12,17,20-21,29H,1-3,5,7-11,13-15H2,(H,26,31)(H,27,30)/t17-,20-,21-/m0/s1	C1CCN(CC1)CCC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	C23H33Cl2N3O4				lincs	LSM-29497;	;formula	C23H33Cl2N3O4
chebi:30836				(2R,3S)-2-methylcitric acid		(2R,3S)-2-hydroxybutane-1,2,3-tricarboxylic acid	YNOXCRMFGMSKIJ-WVBDSBKLSA-N	C[C@H](C(O)=O)[C@](O)(CC(O)=O)C(O)=O	3-C-carboxy-2,4-dideoxy-2-methyl-D-threo-pentaric acid	InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1	C7H10O7	206.15010	(2R,3S)-2-Hydroxybutane-1,2,3-tricarboxylate		chebi:30835		beilstein	2332362;	;kegg	C02225;	;formula	C7H10O7
chebi:66159				samaderine B		(1R,2S,5R,5aR,7aS,11S,11aS,11bR,14S)-1,11-dihydroxy-8,11a,14-trimethyl-1,7,7a,11,11a,11b-hexahydro-2H-2,5,5a-(methanetriyloxymethano)naphtho[1,2-d]oxepine-4,6,10(5H)-trione	CVLVYBSPYHCGGU-VQXUUFQGSA-N	362.37380	C19H22O7	[H][C@@]12OC(=O)[C@@]3([H])[C@]1(C)OC[C@]31C(=O)C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]1([H])[C@H]2O	InChI=1S/C19H22O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8,11-15,22-23H,5-6H2,1-3H3/t8-,11+,12+,13-,14+,15-,17-,18-,19+/m0/s1		chebi:35681	chebi:25000	chebi:37407	chebi:51689		pmid	16253298	8945767;	;formula	C19H22O7;	;reaxys	6667806
chebi:59140				precorrin carboxylic acid anion		precorrin carboxylic acid anions		chebi:29067		
chebi:81224				10-(beta-Dimethylaminopropionyl)phenothiazine		CC(N(C)C)C(=O)N1c2ccccc2Sc2ccccc12	C17H18N2OS	298.40300	POZJNEBUHLZROM-UHFFFAOYSA-N	InChI=1S/C17H18N2OS/c1-12(18(2)3)17(20)19-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)19/h4-12H,1-3H3				cas	63834-04-8;	;kegg	C17619;	;formula	C17H18N2OS
chebi:85564				phosphatidylcholine 24:0		PC 24:0	phosphatidylcholine(24:0)	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PC(24:0)	GPCho(24:0)	C32H64NO8P	621.826222		chebi:57643		formula	C32H64NO8P
chebi:95583				3-(4-tert-butylphenyl)-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		APMQHRQBDHMONS-JXALWOEJSA-N	InChI=1S/C27H42N6O4/c1-19-14-33(20(2)17-34)25(35)8-7-13-32-15-23(29-30-32)18-37-24(19)16-31(6)26(36)28-22-11-9-21(10-12-22)27(3,4)5/h9-12,15,19-20,24,34H,7-8,13-14,16-18H2,1-6H3,(H,28,36)/t19-,20+,24-/m1/s1	514.661	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(C)(C)C)N=N2)[C@@H](C)CO	C27H42N6O4		chebi:24995		lincs	LSM-6962;	;formula	C27H42N6O4
chebi:106368				N-[[(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)C(=O)CC3=CC=CC=C3)[C@@H](C)CO	C28H36N4O4	RCWBPICPBWJXDU-CZSZKKDXSA-N	492.611	InChI=1S/C28H36N4O4/c1-20-17-32(21(2)19-33)28(35)24-14-23(12-9-13-30(3)4)16-29-27(24)36-25(20)18-31(5)26(34)15-22-10-7-6-8-11-22/h6-8,10-11,14,16,20-21,25,33H,13,15,17-19H2,1-5H3/t20-,21+,25+/m1/s1		chebi:22160		lincs	LSM-17727;	;formula	C28H36N4O4
chebi:131964				(14S,15R)-EET(1-)		JBSCUHKPLGKXKH-KZTFMOQPSA-M	C20H31O3	(14S,15R)-epoxy-(5Z,8Z,11Z)-eicosatrienoate	(5Z,8Z,11Z)-13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoate	InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,13-10-/t18-,19+/m1/s1	(14S,15R)-EpETrE(1-)	(14S,15R)-epoxy-(5Z,8Z,11Z)-icosatrienoate	C(CCC)C[C@@H]1[C@H](C/C=C\\C/C=C\\C/C=C\\CCCC([O-])=O)O1	319.459		chebi:84024		pmid	20972997;	;formula	C20H31O3
chebi:61711				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc		InChI=1S/C31H52N2O23/c1-8-17(41)20(44)21(45)28(50-8)54-25-16(33-10(3)38)27(47)51-14(7-36)23(25)53-29-22(46)26(19(43)13(6-35)52-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27?,28-,29-,31-/m0/s1	NIGUVXFURDGQKZ-KRAHZTDDSA-N	alpha-Neu5Ac-(2->3)-beta-D-Gal (1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc	alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-D-glucosamine	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	sialyl Lewis x antigen	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose	NeuAcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAc	sialyl Lewis x mimetic	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose	sialyl Lewis X	820.74420	C31H52N2O23	(Gal)1 (GlcNAc)1 (LFuc)1 (Neu5Ac)1				kegg	G00242;	;pmid	11872958	8818228	10969978	16133831	8632441	9357520	11408160	8879537	9639536	10852628	12015815	14601054	10211987	10789451;	;formula	C31H52N2O23;	;reaxys	7162134
chebi:81035				NS-5		8-Dehydroxythienamycin	InChI=1S/C11H16N2O3S/c1-2-6-7-5-8(17-4-3-12)9(11(15)16)13(7)10(6)14/h6-7H,2-5,12H2,1H3,(H,15,16)/t6-,7-/m1/s1	PSJNLRROOZKIHF-RNFRBKRXSA-N	Deshydroxythienamycin	C11H16N2O3S	256.32100	8-Deshydroxythienamycin	CC[C@@H]1[C@H]2CC(SCCN)=C(N2C1=O)C(O)=O		chebi:46633		cas	74806-75-0;	;kegg	C17368;	;formula	C11H16N2O3S
chebi:35126				dihydroxidodioxidomanganate(1-)		120.95153	[H]O[Mn]([O-])(=O)O[H]	dihydrogen(tetraoxidomanganate)(1-)	H2MnO4	[MnO2(OH)2](-)	InChI=1S/Mn.2H2O.2O/h;2*1H2;;/q+2;;;;-1/p-2	VTINEGZUBCMJDR-UHFFFAOYSA-L	H2MnO4(-)	dihydroxidodioxidomanganate(1-)				gmelin	277886;	;formula	H2MnO4
chebi:51354				benzylpenicillin(1-)		InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1	2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate	C16H17N2O4S	333.38326	(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O	JGSARLDLIJGVTE-MBNYWOFBSA-M		chebi:51356		beilstein	3915298;	;formula	C16H17N2O4S
chebi:133708				3-methoxytyramine sulfate		InChI=1S/C9H13NO5S/c1-14-9-6-7(4-5-10)2-3-8(9)15-16(11,12)13/h2-3,6H,4-5,10H2,1H3,(H,11,12,13)	ORZHQEJEAKXCJA-UHFFFAOYSA-N	C(CC=1C=C(C(=CC1)OS(O)(=O)=O)OC)N	C9H13NO5S	4-(2-aminoethyl)-2-methoxyphenyl hydrogen sulfate	247.270		chebi:25235	chebi:37919		reaxys	2741263;	;formula	C9H13NO5S
chebi:113030				4-(2,4-dichlorophenoxy)-N-(3-pyridinyl)butanamide		C15H14Cl2N2O2	UYOUQYPPTLVSTN-UHFFFAOYSA-N	InChI=1S/C15H14Cl2N2O2/c16-11-5-6-14(13(17)9-11)21-8-2-4-15(20)19-12-3-1-7-18-10-12/h1,3,5-7,9-10H,2,4,8H2,(H,19,20)	325.190	C1=CC(=CN=C1)NC(=O)CCCOC2=C(C=C(C=C2)Cl)Cl		chebi:23697		lincs	LSM-24440;	;formula	C15H14Cl2N2O2
chebi:116130				2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]thio]-N-(2-nitrophenyl)acetamide		401.466	InChI=1S/C17H15N5O3S2/c1-11-6-2-3-7-12(11)19-16-20-21-17(27-16)26-10-15(23)18-13-8-4-5-9-14(13)22(24)25/h2-9H,10H2,1H3,(H,18,23)(H,19,20)	OIWXYXFBRDMAIX-UHFFFAOYSA-N	CC1=CC=CC=C1NC2=NN=C(S2)SCC(=O)NC3=CC=CC=C3[N+](=O)[O-]	C17H15N5O3S2				lincs	LSM-27586;	;formula	C17H15N5O3S2
chebi:98947				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		C27H33F3N2O5	C1C[C@@H]2[C@H](COC[C@H](CN2CCC(F)(F)F)O)O[C@H]1CC(=O)NCC3=CC=C(C=C3)OC4=CC=CC=C4	HZAABOSBDYXUMN-KTJVCJKDSA-N	InChI=1S/C27H33F3N2O5/c28-27(29,30)12-13-32-16-20(33)17-35-18-25-24(32)11-10-23(37-25)14-26(34)31-15-19-6-8-22(9-7-19)36-21-4-2-1-3-5-21/h1-9,20,23-25,33H,10-18H2,(H,31,34)/t20-,23+,24+,25-/m0/s1	522.558		chebi:35618		lincs	LSM-10326;	;formula	C27H33F3N2O5
chebi:124584				(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		UFZWUKYQTKBBIK-GLDPYIMESA-N	InChI=1S/C25H36N4O3/c1-18-14-29(19(2)17-30)25(31)13-21-12-22(27(3)4)6-7-23(21)32-24(18)16-28(5)15-20-8-10-26-11-9-20/h6-12,18-19,24,30H,13-17H2,1-5H3/t18-,19+,24-/m0/s1	C25H36N4O3	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	440.579		chebi:23665		lincs	LSM-36026;	;formula	C25H36N4O3
chebi:24673				hydroxybenzaldehyde		C7H6O2	formylphenol	hydroxybenzaldehyde		chebi:22698		cas	28777-87-9;	;formula	C7H6O2
chebi:85368				dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose		C16H24N2O14P2	AONILRCSLAIOQE-LREJFELKSA-N	530.31430	thymidine 5'-[3-(2,6-dideoxy-alpha-D-threo-hexopyranosyl-4-ulose) dihydrogen diphosphate]	dTDP-4-oxo-2,6-dideoxy-D-glucose	InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,10-,11-,12-,13-/m1/s1	dTDP-4-oxo-2,6-dideoxy-alpha-D-glucose	dTDP-4-keto-2,6-dideoxy-alpha-D-glucose	C[C@H]1O[C@@H](C[C@@H](O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O				pdbechem	3YN;	;kegg	C11922;	;formula	C16H24N2O14P2;	;metacyc	CPD-13381;	;pmid	21598943;	;reaxys	8298146
chebi:114291				4-methoxy-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]phenol		C18H18N2O3	InChI=1S/C18H18N2O3/c1-11-17(15-10-14(23-3)8-9-16(15)21)18(20-19-11)12-4-6-13(22-2)7-5-12/h4-10,21H,1-3H3,(H,19,20)	CC1=C(C(=NN1)C2=CC=C(C=C2)OC)C3=C(C=CC(=C3)OC)O	AOTWTCLFGRCJOV-UHFFFAOYSA-N	310.348				lincs	LSM-25751;	;formula	C18H18N2O3
chebi:90477				3-(beta-D-galactosyl)-1,2-bis(long-chain acyl)-sn-glycerol		C11H16O10R2	[C@@H]1(O[C@H]([C@@H]([C@H]([C@H]1O)O)O)OC[C@@H](COC(=O)*)OC(*)=O)CO	long chain 1,2-diacyl-3-O-beta-D-galactosyl-sn-glycerol	308.239		chebi:17615		pmid	20083229;	;formula	C11H16O10R2
chebi:117242				N-[3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-quinolinecarboxamide		C23H19N3O4S	InChI=1S/C23H19N3O4S/c1-30-22-12-5-4-11-20(22)26-31(28,29)18-9-6-8-17(15-18)24-23(27)21-14-13-16-7-2-3-10-19(16)25-21/h2-15,26H,1H3,(H,24,27)	COC1=CC=CC=C1NS(=O)(=O)C2=CC=CC(=C2)NC(=O)C3=NC4=CC=CC=C4C=C3	QEXWIBSUYZXMOH-UHFFFAOYSA-N	433.482				lincs	LSM-28691;	;formula	C23H19N3O4S
chebi:48614				1,3-dimethylnaphthalene		156.22368	1,3-dimethylnaphthalene	QHJMFSMPSZREIF-UHFFFAOYSA-N	InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3	1,3-DMN	Cc1cc(C)c2ccccc2c1	C12H12				beilstein	2039378;	;formula	C12H12;	;cas	575-41-7;	;patent	EP1852409;	;pmid	24341360;	;reaxys	2039378
chebi:132369				tetraphen-1-ol		C1=C2C(=CC3=C1C=CC=C3)C4=C(C=C2)C=CC=C4O	benz[a]anthracenol	1-tetraphenol	InChI=1S/C18H12O/c19-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17/h1-11,19H	244.288	1-hydroxybenz[a]anthracene	PBPCCBLJHAAYFD-UHFFFAOYSA-N	1-hydroxybenzo[a]anthracene	tetraphene-1-ol	benzo[a]anthracen-1-ol	C18H12O	benz(a)anthracen-1-ol	1-hydroxytetraphene				cas	69847-26-3;	;reaxys	1969413;	;formula	C18H12O;	;pmid	15247141	2382843
chebi:99396				N-[(5S,6R,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		471.565	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3F	BEBQDKOSRNKXPA-QJMRKGMQSA-N	InChI=1S/C26H34FN3O4/c1-17-13-30(14-20-8-6-7-9-23(20)27)18(2)16-34-24-12-21(28-19(3)31)10-11-22(24)26(32)29(4)15-25(17)33-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)/t17-,18-,25-/m1/s1	C26H34FN3O4		chebi:24995		lincs	LSM-10775;	;formula	C26H34FN3O4
chebi:6943				Miotine		C12H18N2O2	KQOUPMYYRQWZLI-UHFFFAOYSA-N	CNC(=O)Oc1cccc(c1)C(C)N(C)C	InChI=1S/C12H18N2O2/c1-9(14(3)4)10-6-5-7-11(8-10)16-12(15)13-2/h5-9H,1-4H3,(H,13,15)	222.284	Miotine				kegg	C11763;	;formula	C12H18N2O2
chebi:30897				L-erythro-isocitrate(3-)		(1R,2R)-1-hydroxypropane-1,2,3-tricarboxylate	O[C@H]([C@@H](CC([O-])=O)C([O-])=O)C([O-])=O	InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4-/m1/s1	189.09970	C6H5O7	ODBLHEXUDAPZAU-VVJJHMBFSA-K		chebi:16087		formula	C6H5O7
chebi:9498				Tetraneurin A		Tetraneurin A	CC(=O)OC[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]2(C)C(=O)CC[C@@]12O	DKYQYDPTWYXAFT-BEANVFONSA-N	InChI=1S/C17H22O6/c1-9-12-5-4-11(8-22-10(2)18)17(21)7-6-13(19)16(17,3)14(12)23-15(9)20/h11-12,14,21H,1,4-8H2,2-3H3/t11-,12+,14-,16+,17-/m1/s1	C17H22O6	322.354		chebi:37667		cas	22621-72-3;	;kegg	C09559;	;knapsack	C00003373;	;formula	C17H22O6
chebi:121217				6-tert-butyl-N-(pyridin-4-ylmethylideneamino)-2,3-dihydro-1,4-benzodioxin-3-carboxamide		C19H21N3O3	CC(C)(C)C1=CC2=C(C=C1)OCC(O2)C(=O)NN=CC3=CC=NC=C3	InChI=1S/C19H21N3O3/c1-19(2,3)14-4-5-15-16(10-14)25-17(12-24-15)18(23)22-21-11-13-6-8-20-9-7-13/h4-11,17H,12H2,1-3H3,(H,22,23)	339.389	HAIKPVBPMHLLAJ-UHFFFAOYSA-N				lincs	LSM-32660;	;formula	C19H21N3O3
chebi:129593				(6S,7R,8R)-N-(3-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C25H26FN3O3	435.492	InChI=1S/C25H26FN3O3/c1-2-3-4-6-17-9-11-18(12-10-17)24-21-14-28(15-23(31)29(21)22(24)16-30)25(32)27-20-8-5-7-19(26)13-20/h5,7-13,21-22,24,30H,2-3,14-16H2,1H3,(H,27,32)/t21-,22+,24-/m1/s1	CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC(=CC=C4)F	UCBYLLYLADIOJP-AOHZBQACSA-N				lincs	LSM-41144;	;formula	C25H26FN3O3
chebi:115266				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		C26H38F3N3O4	513.594	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	InChI=1S/C26H38F3N3O4/c1-17-14-32(12-11-26(27,28)29)18(2)16-36-22-13-20(30-24(33)19-7-5-6-8-19)9-10-21(22)25(34)31(3)15-23(17)35-4/h9-10,13,17-19,23H,5-8,11-12,14-16H2,1-4H3,(H,30,33)/t17-,18+,23-/m0/s1	GMUJITXJIMGEOF-IXFSTUDKSA-N		chebi:24995		lincs	LSM-26723;	;formula	C26H38F3N3O4
chebi:131226				(2R,3R,3aS,9bS)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester		C26H32N2O5	452.544	FQNLDYTYHLYOSL-MYSJAJEPSA-N	InChI=1S/C26H32N2O5/c1-32-22-10-6-5-9-17(22)18-11-12-21-23-19(14-27(21)25(18)30)20(15-29)24(26(31)33-2)28(23)13-16-7-3-4-8-16/h5-6,9-12,16,19-20,23-24,29H,3-4,7-8,13-15H2,1-2H3/t19-,20-,23+,24-/m1/s1	COC1=CC=CC=C1C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4CC5CCCC5)C(=O)OC)CO		chebi:46874		lincs	LSM-13816;	;formula	C26H32N2O5
chebi:17284		chebi:12162	chebi:12165		5-phospho-D-ribosylamine		C5H12NO7P	NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1	229.12508	SKCBPEVYGOQGJN-SOOFDHNKSA-N	5-O-phosphono-D-ribofuranosylamine				formula	C5H12NO7P
chebi:63486		chebi:40862		8-azaguanine		152.11420	LPXQRXLUHJKZIE-UHFFFAOYSA-N	Guanazol	5-amino-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one	Nc1nc2[nH]nnc2c(=O)[nH]1	InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)	Pathocidin	5-amino-1H-triazolo[4,5-d]pyrimidin-7-ol	Guanazolo	C4H4N6O	5-Amino-1H-v-triazolo(d)pyrimidin-7-ol	5-Amino-1,4-dihydro-7H-1,2,3-triazolo(4,5-d)pyrimidin-7-one	8 AG	AZG	Azaguanine	5-Amino-7-hydroxy-1H-v-triazolo(d)pyrimidine	Azaguanine-8	5-Amino-1,6-dihydro-7H-v-triazolo(4,5-d)pyrimidin-7-one	Pathocidine	3-amino-2,4,7,8,9-pentazabicyclo[4.3.0]nona-1,3,6-trien-5-one				wikipedia	Azaguanine;	;lincs	LSM-6615;	;pdbechem	AZG;	;formula	C4H4N6O;	;cas	134-58-7;	;drugbank	DB01667;	;reaxys	610785;	;metacyc	CPD0-1143;	;pmid	22043012
chebi:66232				TMC-135A		InChI=1S/C39H49N3O8S/c1-24-13-12-16-27-21-29-36(51-23-32(44)40-29)33(35(27)46)41-31(43)22-28(49-3)17-10-5-4-6-11-18-30(25(2)34(24)45)50-38(48)39(19-20-39)42-37(47)26-14-8-7-9-15-26/h4-6,10-11,13-14,17,21,25,28,30,34,45-46H,7-9,12,15-16,18-20,22-23H2,1-3H3,(H,40,44)(H,41,43)(H,42,47)/b5-4+,11-6+,17-10+,24-13-	(10E,12E,14E,20Z)-19,26-dihydroxy-9-methoxy-18,20-dimethyl-2,7-dioxo-2,3,6,7,8,9,16,17,18,19,22,23-dodecahydro-1H-5,24-(metheno)[1,4]thiazino[2,3-c]azacyclotricosin-17-yl 1-[(cyclohex-1-en-1-ylcarbonyl)amino]cyclopropanecarboxylate	COC1CC(=O)Nc2c(O)c(CC\\C=C(C)/C(O)C(C)C(C\\C=C\\C=C\\C=C\\1)OC(=O)C1(CC1)NC(=O)C1=CCCCC1)cc1NC(=O)CSc21	C39H49N3O8S	(4Z,10E,12E,14E)-6,28-Dihydroxy-16-methoxy-5,7-dimethyl-18,24-dioxo-22-thia-19,25-diazatricyclo[18.7.1.0(21,26)]octacosa-1(28),4,10,12,14,20,26-heptaen-8-yl 1-[(1-cyclohexen-1-ylcarbonyl)amino]cyclopropanecarboxylate	DLJPEMIJOQUTRD-KLLBSFIHSA-N	719.88700		chebi:35681	chebi:24995	chebi:25698	chebi:50351		pmid	10994816;	;formula	C39H49N3O8S;	;reaxys	8670557
chebi:71673				N-acetyl-D-galactosamine 6-phosphate(2-)		BRGMHAYQAZFZDJ-KEWYIRBNSA-L	N-acetyl-D-galactosamine 6-phosphate	CC(=O)N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O	2-acetamido-2-deoxy-6-O-phosphonato-D-galactopyranose	299.17180	N-acetyl-D-galactosamine 6-phosphate dianion	InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-2/t4-,5-,6+,7-,8?/m1/s1	C8H14NO9P				metacyc	N-ACETYL-D-GALACTOSAMINE-6-PHOSPHATE;	;formula	C8H14NO9P
chebi:107719				6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-5-thieno[2,3-b]pyrrolecarboxylic acid methyl ester		378.832	CKWUGNRHDNXSCY-UHFFFAOYSA-N	InChI=1S/C17H15ClN2O4S/c1-23-14-4-3-11(18)8-12(14)19-15(21)9-20-13(17(22)24-2)7-10-5-6-25-16(10)20/h3-8H,9H2,1-2H3,(H,19,21)	COC1=C(C=C(C=C1)Cl)NC(=O)CN2C(=CC3=C2SC=C3)C(=O)OC	C17H15ClN2O4S		chebi:13248		lincs	LSM-19098;	;formula	C17H15ClN2O4S
chebi:122115				1-(2,6-dimethylphenyl)-3-thiophen-2-ylurea		246.330	RFYOTDOOADPFKW-UHFFFAOYSA-N	C13H14N2OS	CC1=C(C(=CC=C1)C)NC(=O)NC2=CC=CS2	InChI=1S/C13H14N2OS/c1-9-5-3-6-10(2)12(9)15-13(16)14-11-7-4-8-17-11/h3-8H,1-2H3,(H2,14,15,16)				lincs	LSM-33558;	;formula	C13H14N2OS
chebi:99774				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		InChI=1S/C33H36N2O7/c36-20-30-32-28(27-16-23(8-11-29(27)42-32)35-33(38)22-12-14-39-15-13-22)17-26(41-30)18-31(37)34-19-21-6-9-25(10-7-21)40-24-4-2-1-3-5-24/h1-11,16,22,26,28,30,32,36H,12-15,17-20H2,(H,34,37)(H,35,38)/t26-,28-,30+,32+/m0/s1	572.649	C33H36N2O7	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6	MARYDHBQWVLAFX-WLMIUQNOSA-N		chebi:35618		lincs	LSM-11153;	;formula	C33H36N2O7
chebi:105837				2-[[6-(3,4-dimethoxyphenyl)-3-pyridazinyl]thio]-1-(4-morpholinyl)ethanone		C18H21N3O4S	375.444	InChI=1S/C18H21N3O4S/c1-23-15-5-3-13(11-16(15)24-2)14-4-6-17(20-19-14)26-12-18(22)21-7-9-25-10-8-21/h3-6,11H,7-10,12H2,1-2H3	JTSDYQPIIAAEFO-UHFFFAOYSA-N	COC1=C(C=C(C=C1)C2=NN=C(C=C2)SCC(=O)N3CCOCC3)OC				lincs	LSM-17198;	;formula	C18H21N3O4S
chebi:123635				3-cyclohexyl-1-[[(2S,3R)-10-[[(4-fluoroanilino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C30H40FN5O5	569.669	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	InChI=1S/C30H40FN5O5/c1-19-16-36(20(2)18-37)28(38)24-10-7-11-25(34-29(39)32-23-14-12-21(31)13-15-23)27(24)41-26(19)17-35(3)30(40)33-22-8-5-4-6-9-22/h7,10-15,19-20,22,26,37H,4-6,8-9,16-18H2,1-3H3,(H,33,40)(H2,32,34,39)/t19-,20+,26-/m1/s1	QHNRKRROJRNDSD-BVFVYWQFSA-N				lincs	LSM-35077;	;formula	C30H40FN5O5
chebi:88866				P,P-Dioctyldiphenylamine		InChI=1S/C28H43N/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)29-28-23-19-26(20-24-28)16-14-12-10-8-6-4-2/h17-24,29H,3-16H2,1-2H3	CCCCCCCCC1=CC=C(C=C1)NC2=CC=C(CCCCCCCC)C=C2	393.649	QAPVYZRWKDXNDK-UHFFFAOYSA-N	C28H43N	4-octyl-N-(4-octylphenyl)aniline				hmdb	HMDB61926;	;formula	C28H43N
chebi:81240				Ursocholate		3a,7b,12a-Trihydroxy-5b-cholanic acid	Ursocholate	7-Epicholate	3a,7b,12a-Trihydroxy-5b-cholanoic acid	3alpha,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid	Ursocholic acid	BHQCQFFYRZLCQQ-UTLSPDKDSA-N	408.57140	7beta-Hydroxyisocholic acid	7b-Hydroxyisocholic acid	3a,7b,12a-Trihydroxycholanate	C24H40O5	3a,7b,12a-Trihydroxy-5b-cholanoate	3a,7b,12a-Trihydroxycholanic acid	(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid	3a,7b,12a-Trihydroxy-5b-cholanate	3alpha,7beta,12alpha-Trihydroxy-5beta-cholanic acid	C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	3a,7b,12a-Trihydroxy-5b-cholan-24-oic acid	InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1	3a,7b,12a-Trihydroxy-5b-cholan-24-oate	7b-Hydroxyisocholate	7-Epicholic acid		chebi:3098		cas	2955-27-3;	;kegg	C17644;	;hmdb	HMDB00917;	;pmid	3949116	9177526	10216137	11316487	12576301	16037564	15591588	2621422	2396085	1551642	11907135;	;formula	C24H40O5
chebi:77356				etidronic acid(2-)		(1-hydroxyethane-1,1-diyl)bis[hydrogen (phosphonate)]	204.01350	DBVJJBKOTRCVKF-UHFFFAOYSA-L	etidronic acid dianion	InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)/p-2	CC(O)(P(O)([O-])=O)P(O)([O-])=O	C2H6O7P2	hydroxyethylidenebisphosphonate		chebi:71285		reaxys	3592055;	;formula	C2H6O7P2
chebi:72209				phosphatidylserine O-40:5(1-)		PS(O-40:5)	phosphatidylserine(O-40:5)	C46H81NO9P	823.1104	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	PS O-40:5		chebi:68490		formula	C46H81NO9P
chebi:19254				purine 2'-deoxyribonucleoside		purine 2'-deoxyribonucleosides		chebi:60173	chebi:18274		formula	
chebi:105303				4-hydroxy-1-(4-methylphenyl)-3-pyrazolecarboxylic acid ethyl ester		RSZMACLXIVZQTD-UHFFFAOYSA-N	InChI=1S/C13H14N2O3/c1-3-18-13(17)12-11(16)8-15(14-12)10-6-4-9(2)5-7-10/h4-8,16H,3H2,1-2H3	CCOC(=O)C1=NN(C=C1O)C2=CC=C(C=C2)C	C13H14N2O3	246.262				lincs	LSM-16666;	;formula	C13H14N2O3
chebi:107015				N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		561.735	InChI=1S/C29H43N3O6S/c1-21-18-32(22(2)20-33)29(34)26-17-24(30-39(35,36)25-12-7-6-8-13-25)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-31(4)5/h6-8,12-15,17,21-23,28,30,33H,9-11,16,18-20H2,1-5H3/t21-,22+,23-,28+/m1/s1	C29H43N3O6S	DKJIIKWCTXJSNY-KRHPZPPWSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-18369;	;formula	C29H43N3O6S
chebi:75293				methyltrioctylammonium		ZUZLIXGTXQBUDC-UHFFFAOYSA-N	methyltricaprylylammonium	368.70300	N-methyl-N,N-dioctyl-1-octanaminium	CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC	InChI=1S/C25H54N/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3/h5-25H2,1-4H3/q+1	trioctylmethylammonium	C25H54N	tricaprylmethylammonium		chebi:35267		reaxys	4135558;	;formula	C25H54N
chebi:85979				isavuconazole		isavuconazol	InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1	DDFOUSQFMYRUQK-RCDICMHDSA-N	437.46500	isavuconazole	4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile	isavuconazolum	BAL 4815	C[C@@H](c1nc(cs1)-c1ccc(cc1)C#N)[C@](O)(Cn1cncn1)c1cc(F)ccc1F	C22H17F2N5OS		chebi:38582	chebi:18379	chebi:26878		cas	241479-67-4;	;wikipedia	Isavuconazole;	;pmid	25940222	25753636	25986029	25313209	25624327	25488140	25561337	26000646;	;formula	C22H17F2N5OS;	;reaxys	9295730
chebi:129131				4-[(3aS,4S,9bS)-1-[1,3-benzodioxol-5-yl(oxo)methyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		C1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=C(C=C4)C#N)CO)C(=O)C5=CC6=C(C=C5)OCO6	KDZDGXJIHOWGHH-CLLDFNAGSA-N	C27H23N3O4	InChI=1S/C27H23N3O4/c28-13-16-1-3-17(4-2-16)18-5-7-22-21(11-18)26-20(23(14-31)29-22)9-10-30(26)27(32)19-6-8-24-25(12-19)34-15-33-24/h1-8,11-12,20,23,26,29,31H,9-10,14-15H2/t20-,23+,26-/m0/s1	453.490				lincs	LSM-40682;	;formula	C27H23N3O4
chebi:115087				monosodium fumarate		sodium (2E)-3-carboxyprop-2-enoate	InChI=1S/C4H4O4.Na/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+1/p-1/b2-1+;	VRVKOZSIJXBAJG-TYYBGVCCSA-M	[Na+].C(/C=C/C([O-])=O)(O)=O	138.054	Sodium hydrogen fumarate	sodium hydrofumarate	C4H3NaO4				cas	5873-57-4;	;kegg	D09832;	;formula	C4H3NaO4;	;agr	IND500681327;	;pmid	20105541	21966888;	;reaxys	6119064
chebi:117248				2-(4-methylphenyl)thiazolidine		C10H13NS	InChI=1S/C10H13NS/c1-8-2-4-9(5-3-8)10-11-6-7-12-10/h2-5,10-11H,6-7H2,1H3	NLKGQUAQKCOAHV-UHFFFAOYSA-N	179.283	CC1=CC=C(C=C1)C2NCCS2				lincs	LSM-28697;	;formula	C10H13NS
chebi:48613				amidopiperidine		amidopiperidines		chebi:29347		formula	
chebi:53146				(2Z,4E)-2-hydroxymuconic acid		(2Z,4E)-2-hydroxyhexa-2,4-dienedioic acid	InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b3-1+,4-2-	OC(=O)\\C=C\\C=C(/O)C(O)=O	C6H6O5	158.10880	JBEBGTMCZIGUTK-TZFCGSKZSA-N		chebi:24553	chebi:50263		beilstein	6135543;	;formula	C6H6O5
chebi:121769				5-methyl-3-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)thio]propylthio]-1H-1,2,4-triazole		270.380	CC1=NC(=NN1)SCCCSC2=NNC(=N2)C	InChI=1S/C9H14N6S2/c1-6-10-8(14-12-6)16-4-3-5-17-9-11-7(2)13-15-9/h3-5H2,1-2H3,(H,10,12,14)(H,11,13,15)	XAAZFGMYQRCXCR-UHFFFAOYSA-N	C9H14N6S2		chebi:35683		lincs	LSM-33212;	;formula	C9H14N6S2
chebi:86541				2-hydroxyethyl salicylate		Ethylene glycol salicylate	OCCOC(=O)c1ccccc1O	C9H10O4	2-hydroxyethyl 2-hydroxybenzoate	2-hydroxyethyl 2-oxidanylbenzoate	182.17330	ethylene glycol monosalicylate	LVYLCBNXHHHPSB-UHFFFAOYSA-N	2-hydroxybenzoic acid 2-hydroxyethyl ester	InChI=1S/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2		chebi:15734		cas	87-28-5;	;reaxys	2255685;	;formula	C9H10O4;	;pmid	21569750
chebi:112334				N-[2-methyl-4-oxo-3-(phenylmethyl)-7-(1-piperidinyl)-6-quinazolinyl]-3-pyridinecarboxamide		InChI=1S/C27H27N5O2/c1-19-29-23-16-25(31-13-6-3-7-14-31)24(30-26(33)21-11-8-12-28-17-21)15-22(23)27(34)32(19)18-20-9-4-2-5-10-20/h2,4-5,8-12,15-17H,3,6-7,13-14,18H2,1H3,(H,30,33)	CC1=NC2=CC(=C(C=C2C(=O)N1CC3=CC=CC=C3)NC(=O)C4=CN=CC=C4)N5CCCCC5	453.537	C27H27N5O2	MTVKCPKOKLLYCE-UHFFFAOYSA-N				lincs	LSM-23746;	;formula	C27H27N5O2
chebi:85570				phosphatidylcholine O-40:3		phosphatidylcholine(O-40:3)	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	826.220342	PC O-40:3	C48H92NO7P	PC(O-40:3)		chebi:68489		formula	C48H92NO7P
chebi:114185				(3bR,9bS)-6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e]isobenzofuran-1-one		CC(C)C1=C(C2=C(C=C1)[C@]3(CCC4=C([C@@H]3CC2)COC4=O)C)O	KPXIBWGPZSPABK-FXAWDEMLSA-N	InChI=1S/C20H24O3/c1-11(2)12-4-6-16-14(18(12)21)5-7-17-15-10-23-19(22)13(15)8-9-20(16,17)3/h4,6,11,17,21H,5,7-10H2,1-3H3/t17-,20+/m0/s1	C20H24O3	312.404		chebi:35789		lincs	LSM-25629;	;formula	C20H24O3
chebi:3829				Columbin		C20H22O6	InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13+,14-,15-,18+,19+,20-/m0/s1	358.386	AALLCALQGXXWNA-QJNFORGASA-N	C[C@@]12C[C@H](OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)C=C2)c1ccoc1	Columbin				cas	546-97-4;	;kegg	C09077;	;knapsack	C00003417;	;formula	C20H22O6
chebi:53246				poly(2-vinylpyridine)		P2VP	(C7H7N)n	poly[1-(pyridin-2-yl)ethylene]	2-Ethenylpyridine homopolymer	2-Vinylpyridine homopolymer	Poly(2-vinylpyridine)				cas	25014-15-7;	;beilstein	9547340;	;gmelin	486225;	;formula	(C7H7N)n
chebi:64369				diadenosyl diphosphate		diadenosyl diphosphates		chebi:64603		
chebi:120752				N-(4-methoxyphenyl)sulfonyl-N-(2-oxo-5-benzo[g][1,3]benzoxathiolyl)-2-furancarboxamide		481.501	GQMYZFHAYNKEER-UHFFFAOYSA-N	C23H15NO7S2	InChI=1S/C23H15NO7S2/c1-29-14-8-10-15(11-9-14)33(27,28)24(22(25)19-7-4-12-30-19)18-13-20-21(31-23(26)32-20)17-6-3-2-5-16(17)18/h2-13H,1H3	COC1=CC=C(C=C1)S(=O)(=O)N(C2=CC3=C(C4=CC=CC=C42)OC(=O)S3)C(=O)C5=CC=CO5				lincs	LSM-32194;	;formula	C23H15NO7S2
chebi:89471				PC(P-18:1(9Z)/24:0)		Phosphatidylcholine(18:1n9/24:0)	Phosphatidylcholine(42:1)	PC(18:1n9/24:0)	C50H98NO7P	PC(18:1/24:0)	Lecithin	GPCho(18:1/24:0)	Phosphatidylcholine(18:1/24:0)	GPCho(18:1n9/24:0)	Phosphatidylcholine(18:1w9/24:0)	C([C@@](CO/C=C\\CCCCCC/C=C\\CCCCCCCC)(OC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(18:1w9/24:0)	GPCho(42:1)	PC aa C42:1	PC(42:1)	InChI=1S/C50H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h21,23,42,45,49H,6-20,22,24-41,43-44,46-48H2,1-5H3/b23-21-,45-42-/t49-/m1/s1	GJCSGDXRDRUPGA-NOOMALMASA-N	PC(18:1w9/24:0)	trimethyl(2-{[(2R)-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-2-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)azanium	856.291	1-(1-Enyl-oleoyl)-2-lignoceroyl-sn-glycero-3-phosphocholine		chebi:36313		hmdb	HMDB11329;	;formula	C50H98NO7P
chebi:71695				alpha-D-Glc-(1->3)-L-alpha-D-Hep4P-(1->3)-L-alpha-D-Hep4P-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-Glc1P		E. coli R2 heptasaccharide P4	InChI=1S/C48H85N2O49P3/c49-19-24(64)23(63)17(87-41(19)99-102(81,82)83)8-84-40-20(50)25(65)35(97-100(75,76)77)18(88-40)9-85-47(45(71)72)2-15(94-48(46(73)74)1-10(56)21(61)32(95-48)12(58)4-52)36(34(96-47)14(60)6-54)91-44-30(70)38(39(98-101(78,79)80)33(90-44)13(59)5-53)93-43-29(69)37(28(68)31(89-43)11(57)3-51)92-42-27(67)26(66)22(62)16(7-55)86-42/h10-44,51-70H,1-9,49-50H2,(H,71,72)(H,73,74)(H2,75,76,77)(H2,78,79,80)(H2,81,82,83)/t10-,11+,12-,13+,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44-,47-,48-/m1/s1	alpha-D-glucosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->6)-4-O-phosphono-beta-D-glucosaminyl-(1->6)-1-O-phosphono-alpha-D-glucosamine	alpha-D-Glcp-(1->3)-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcpN4P-(1->6)-alpha-D-Glcp1P	alpha-D-glucopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose	MIUNINGOZJXZOX-FAZJEDLQSA-N	C48H85N2O49P3	[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](OC[C@H]4O[C@@H](OC[C@H]5O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]5O)[C@H](N)[C@@H](O)[C@@H]4OP(O)(O)=O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO	1567.09380				pmid	23184990;	;formula	C48H85N2O49P3
chebi:4790				Encelin		LXMUZMFQJGRVFW-NDPMZMCLSA-N	244.286	C[C@@]12C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]1C(=C)C(=O)C=C2	InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10-11,13H,1-2,6-7H2,3H3/t10-,11+,13-,15-/m1/s1	Encelin	C15H16O3				cas	15569-50-3;	;kegg	C09404;	;knapsack	C00003254;	;formula	C15H16O3
chebi:63832				bromosulfophthalein(2-)		Oc1ccc(cc1S([O-])(=O)=O)C1(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c12)c1ccc(O)c(c1)S([O-])(=O)=O	3,3'-(4,5,6,7-tetrabromo-3-oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis(6-hydroxybenzenesulfonate)	792.01800	InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)/p-2	bromosulfophthalein dianion	bromosulfophthalein	OHTXTCNTQJFRIG-UHFFFAOYSA-L	C20H8Br4O10S2		chebi:33554		reaxys	1416698;	;formula	C20H8Br4O10S2
chebi:109245				N-[4-[1-[(4-bromophenyl)sulfonylhydrazinylidene]ethyl]phenyl]-5-methyl-2-furancarboxamide		C20H18BrN3O4S	CC1=CC=C(O1)C(=O)NC2=CC=C(C=C2)C(=NNS(=O)(=O)C3=CC=C(C=C3)Br)C	InChI=1S/C20H18BrN3O4S/c1-13-3-12-19(28-13)20(25)22-17-8-4-15(5-9-17)14(2)23-24-29(26,27)18-10-6-16(21)7-11-18/h3-12,24H,1-2H3,(H,22,25)	476.345	ZWLZMDAILFCXRX-UHFFFAOYSA-N				lincs	LSM-20642;	;formula	C20H18BrN3O4S
chebi:111302				5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione		USRWSSVQAGNWRI-UHFFFAOYSA-N	207.254	InChI=1S/C9H9N3OS/c1-13-7-4-2-6(3-5-7)8-10-9(14)12-11-8/h2-5H,1H3,(H2,10,11,12,14)	C9H9N3OS	COC1=CC=C(C=C1)C2=NC(=S)NN2				lincs	LSM-22758;	;formula	C9H9N3OS
chebi:89978				PC(P-16:0/18:3(9Z,12Z,15Z))		C42H78NO7P	1-(1-Enyl-palmitoyl)-2-alpha-linolenoyl-sn-glycero-3-phosphocholine	C([C@](CO/C=C\\CCCCCCCCCCCCCC)([H])OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)OP([O-])(=O)OCC[N+](C)(C)C	Lecithin	GPCho(16:0/18:3)	Phosphatidylcholine(34:3)	Phosphatidylcholine(16:0/18:3w3)	Phosphatidylcholine(16:0/18:3n3)	PC(16:0/18:3n3)	740.047	PC(34:3)	PC(16:0/18:3w3)	InChI=1S/C42H78NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,34,37,41H,6-7,9,11-13,15,17-19,21,23-33,35-36,38-40H2,1-5H3/b10-8-,16-14-,22-20-,37-34-/t41-/m1/s1	GPCho(16:0/18:3w3)	PC(16:0/18:3)	WXQJKOUXCWEMOK-LUPMRSKMSA-N	Phosphatidylcholine(16:0/18:3)	GPCho(34:3)	GPCho(16:0/18:3n3)	1-(1-Enyl-palmitoyl)-2-a-linolenoyl-sn-glycero-3-phosphocholine	PC aa C34:3	(2-{[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium		chebi:36313		hmdb	HMDB11213;	;pmid	24023812;	;formula	C42H78NO7P
chebi:74291				(19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(19Z,22Z,25Z,28Z)-tetratriaconta-19,22,25,28-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	(19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-coenzyme A(4-)	C34:4(omega-6)-CoA(4-)	C55H90N7O17P3S	RUPACIGRXCXRPD-HCKQOBBTSA-J	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	1246.32600	InChI=1S/C55H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h8-9,11-12,14-15,17-18,42-44,48-50,54,65-66H,4-7,10,13,16,19-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-4/b9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1	all-cis-(omega-6)-tetratriacontatetranoyl-CoA(4-)	(19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA		chebi:77330		formula	C55H90N7O17P3S
chebi:97543				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-methoxyacetamide		InChI=1S/C16H26N2O5/c1-22-11-15(20)17-13-6-5-12(23-14(13)10-19)9-16(21)18-7-3-2-4-8-18/h5-6,12-14,19H,2-4,7-11H2,1H3,(H,17,20)/t12-,13-,14+/m1/s1	BHRCWANBCSKYFS-MCIONIFRSA-N	326.389	C16H26N2O5	COCC(=O)N[C@@H]1C=C[C@@H](O[C@H]1CO)CC(=O)N2CCCCC2				lincs	LSM-8922;	;formula	C16H26N2O5
chebi:47858		chebi:8237	chebi:19091		1-piperideine		Delta(1)-piperideine	C5H9N	1-Piperideine	InChI=1S/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2	83.13170	2,3,4,5-tetrahydropyridine	Piperideine	DWKUKQRKVCMOLP-UHFFFAOYSA-N	C1CCN=CC1		chebi:26145		cas	505-18-0;	;beilstein	103492;	;kegg	C06181;	;gmelin	485913;	;formula	83.13170	C5H9N
chebi:68849				azilsartan medoxomil(1-)		CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[n-]1	567.52560	InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36)/p-1	azilsartan medoxomil anion	QJFSABGVXDWMIW-UHFFFAOYSA-M	C30H23N4O8	3-{4'-[(2-ethoxy-7-{[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]carbonyl}-1H-benzimidazol-1-yl)methyl]biphenyl-2-yl}-5-oxo-1,2,4-oxadiazol-4-ide				formula	C30H23N4O8
chebi:28735		chebi:20454	chebi:1908		4-nitroacetophenone		YQYGPGKTNQNXMH-UHFFFAOYSA-N	InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3	p-Nitroacetophenone	p-Acetylnitrobenzene	4-Nitroacetophenone	165.14610	C8H7NO3	1-(4-nitrophenyl)ethanone	4-nitrophenylacetoaldehyde	CC(=O)c1ccc(cc1)[N+]([O-])=O	p-Nitrophenyl methyl ketone	4'-Nitroacetophenone	Paranitroacetophenone	Methyl-p-nitrophenyl ketone		chebi:22187		kegg	C02803;	;formula	C8H7NO3;	;cas	100-19-6;	;reaxys	607777;	;metacyc	CPD-10547;	;pmid	15112833	1650428
chebi:49071				3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid		3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoic acid	[H]C(=C([H])C1=CC=C[C@H](O)[C@@H]1O)C(O)=O	InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/t7-,9+/m0/s1	C9H10O4	AEUBLTTWYCDTGM-IONNQARKSA-N	182.17330		chebi:32328		formula	C9H10O4
chebi:74109				(11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA		(11Z,14Z)-3-oxoeicosa-11,14-dienoyl-coenzyme A	(11Z,14Z)-3-ketoeicosa-11,14-dienoyl-coenzyme A	InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,27-28,30,34-36,40,52-53H,4-7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1	(11Z,14Z)-3-ketoicosa-11,14-dienoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11Z,14Z)-3-oxoicosa-11,14-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	(11Z,14Z)-3-oxoeicosa-11,14-dienoyl-CoA	PUWDUOCPCWFEFG-YGYQDCEASA-N	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(11Z,14Z)-3-ketoicosa-11,14-dienoyl-CoA	(11Z,14Z)-3-oxoicosa-11,14-dienoyl-coenzyme A	1072.00100	C41H68N7O18P3S	(11Z,14Z)-3-ketoeicosa-11,14-dienoyl-CoA		chebi:15489	chebi:51006	chebi:33184		formula	C41H68N7O18P3S
chebi:83724				very long-chain 3-substituted propanoyl-CoA(4-)		C24H35N7O17P3SR	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*]	a very-long-chain 2,3-saturated fatty acyl-CoA		chebi:65111		formula	C24H35N7O17P3SR
chebi:9371				swertianin		Gentiakochianin	1,2,8-Trihydroxy-6-methoxyxanthone	InChI=1S/C14H10O6/c1-19-6-4-8(16)11-10(5-6)20-9-3-2-7(15)13(17)12(9)14(11)18/h2-5,15-17H,1H3	Swertianin	COc1cc(O)c2c(c1)oc1ccc(O)c(O)c1c2=O	BDBVOZGRVBXANN-UHFFFAOYSA-N	274.22560	1,2,8-trihydroxy-6-methoxy-9H-xanthen-9-one	C14H10O6		chebi:35618	chebi:51149		kegg	C10092;	;cba	347500;	;formula	C14H10O6;	;cas	20882-75-1;	;pmid	24378350	15807240	24877112	21985644;	;knapsack	C00002974;	;reaxys	1351024
chebi:51739				acridine orange		C.I. 46005	3,6-Bis(dimethylamino)acridine hydrochloride	N3,N3,N6,N6-tetramethyl-3,6-Acridinediamine hydrochloride(1:1)	[H+].[Cl-].CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C	N,N,N',N'-tetramethylacridine-3,6-diamine hydrochloride	basic orange 14	InChI=1S/C17H19N3.ClH/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14;/h5-11H,1-4H3;1H	Rhoduline Orange	C17H20ClN3	301.81362	3,6-Bis(dimethylamino)acridine	C17H19N3.ClH	VSTHNGLPHBTRMB-UHFFFAOYSA-N				wikipedia	Acridine_orange;	;cas	65-61-2	494-38-2;	;kegg	C19315;	;beilstein	3575587;	;formula	C17H20ClN3	C17H19N3.ClH
chebi:68674				alpha-L-Fucp-(1->2)-[beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-D-GlcpNAc		alpha-L-fucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	6-deoxy-alpha-L-galactopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	alpha-L-fucosyl-(1->2)-[beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine	Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAc	alpha-L-Fuc-(1->2)-[beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-D-GlcNAc	Galb1-3GalNAca1-3(Fuca1-2)Galb1-4GlcNAc	C34H58N2O25	ZDPDWKWLVBBLJY-VGJVGDDUSA-N	InChI=1S/C34H58N2O25/c1-8-17(43)22(48)24(50)32(53-8)61-29-28(20(46)13(6-39)57-34(29)58-26-14(7-40)54-30(52)15(21(26)47)35-9(2)41)60-31-16(36-10(3)42)27(19(45)12(5-38)55-31)59-33-25(51)23(49)18(44)11(4-37)56-33/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21+,22+,23-,24-,25+,26+,27+,28-,29+,30?,31+,32-,33-,34-/m0/s1	894.82270	Fucalpha1-2(Galbeta1-3GalNAcalpha1-3)Galbeta1-4GlcNAc				pmid	19443021	25568069;	;formula	C34H58N2O25
chebi:106007				N-(2-methoxyphenyl)-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)thio]propanamide		C17H16N4O3S	InChI=1S/C17H16N4O3S/c1-23-14-5-3-2-4-13(14)19-15(22)8-11-25-17-21-20-16(24-17)12-6-9-18-10-7-12/h2-7,9-10H,8,11H2,1H3,(H,19,22)	356.401	RLBALFNHRPXFHR-UHFFFAOYSA-N	COC1=CC=CC=C1NC(=O)CCSC2=NN=C(O2)C3=CC=NC=C3		chebi:13248		lincs	LSM-17368;	;formula	C17H16N4O3S
chebi:129845				N-[[(3R,9R,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		InChI=1S/C32H43ClF3N3O7S/c1-21-18-39(22(2)20-40)31(42)27-17-25(37-47(43,44)26-11-8-24(33)9-12-26)10-13-28(27)46-23(3)7-5-6-16-45-29(21)19-38(4)30(41)14-15-32(34,35)36/h8-13,17,21-23,29,37,40H,5-7,14-16,18-20H2,1-4H3/t21-,22-,23+,29-/m0/s1	HICHWNNNCJDVID-DGGNIJSCSA-N	706.215	C32H43ClF3N3O7S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F		chebi:24995		lincs	LSM-41396;	;formula	C32H43ClF3N3O7S
chebi:111994				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)OC[C@H]1C)C)OC)C	SWHZQECMUFTZAT-FHAGJXEFSA-N	467.601	InChI=1S/C27H37N3O4/c1-6-14-30-16-19(2)25(33-5)17-29(4)27(32)23-15-22(12-13-24(23)34-18-20(30)3)28-26(31)21-10-8-7-9-11-21/h7-13,15,19-20,25H,6,14,16-18H2,1-5H3,(H,28,31)/t19-,20-,25+/m1/s1	C27H37N3O4		chebi:24995		lincs	LSM-23407;	;formula	C27H37N3O4
chebi:15733		chebi:21761	chebi:12518	chebi:7312		N-methylaniline		107.15310	CNc1ccccc1	N-Monomethylaniline	N-Methylphenylamine	C7H9N	N-Methyl-N-phenylamine	N-Methylaniline	(Methylamino)benzene	N-Methylaminobenzene	N-Phenylmethylamine	AFBPFSWMIHJQDM-UHFFFAOYSA-N	InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3	Methylaniline	Monomethylaniline	Methylphenylamine	N-Methylbenzenamine		chebi:32863		wikipedia	N-Methylaniline;	;pdbechem	1MR;	;kegg	C02299;	;formula	C7H9N;	;cas	100-61-8;	;pmid	23357676	19223035;	;reaxys	741982
chebi:121151				LSM-32594		PICDEHPBNLQVKD-UHFFFAOYSA-N	InChI=1S/C15H20N2O/c1-10-4-5-14(13(16)6-10)17-11-7-12(18)9-15(2,3)8-11/h4-6H,7-9,16H2,1-3H3	244.333	C15H20N2O	CC1=CC(=C(C=C1)N=C2CC(=O)CC(C2)(C)C)N		chebi:50193		lincs	LSM-32594;	;formula	C15H20N2O
chebi:106036				2-(2,3-dichlorophenoxy)-N-(2,3-dihydro-1H-inden-5-yl)acetamide		C17H15Cl2NO2	InChI=1S/C17H15Cl2NO2/c18-14-5-2-6-15(17(14)19)22-10-16(21)20-13-8-7-11-3-1-4-12(11)9-13/h2,5-9H,1,3-4,10H2,(H,20,21)	C1CC2=C(C1)C=C(C=C2)NC(=O)COC3=C(C(=CC=C3)Cl)Cl	MQRPMZUQJJIFBP-UHFFFAOYSA-N	336.213				lincs	LSM-17397;	;formula	C17H15Cl2NO2
chebi:69896				(1aR,4S,4aS,5S,9aS)-4,4a,6-Trimethyl-9-oxo-2,3,4,4a,5,9-hexahydro-1aH-oxireno[8,8a]naphtho[2,3-b]furan-5-yl 2-methylpropanoate		C19H24O5	332.39090	[H][C@@]12CC[C@H](C)[C@@]3(C)[C@H](OC(=O)C(C)C)c4c(C)coc4C(=O)[C@@]13O2	InChI=1S/C19H24O5/c1-9(2)17(21)23-16-13-10(3)8-22-14(13)15(20)19-12(24-19)7-6-11(4)18(16,19)5/h8-9,11-12,16H,6-7H2,1-5H3/t11-,12+,16+,18-,19-/m0/s1	WNPQEVZAOIQRLM-MFLGIWNWSA-N				pmid	21661732;	;formula	C19H24O5
chebi:33113				tetrathionate(1-)		InChI=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1	HPQYKCJIWQFJMS-UHFFFAOYSA-M	OS(=O)(=O)SSS([O-])(=O)=O	hydrogen tetrathionate	3-hydroxytrisulfane-1-sulfonate 3,3-dioxide	225.26834	HO6S4				gmelin	327222;	;formula	HO6S4
chebi:122794				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C28H38N4O4	DKSPUDZDLBRLRD-KYTVRQNUSA-N	494.627	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4	InChI=1S/C28H38N4O4/c1-19-15-32(16-23-10-5-6-13-29-23)20(2)18-36-25-12-11-22(30-27(33)21-8-7-9-21)14-24(25)28(34)31(3)17-26(19)35-4/h5-6,10-14,19-21,26H,7-9,15-18H2,1-4H3,(H,30,33)/t19-,20-,26+/m1/s1		chebi:24995		lincs	LSM-34237;	;formula	C28H38N4O4
chebi:85642				(6Z,9Z,11E)-octadecatrienoyl-CoA(4-)		CCCCCC\\C=C\\C=C/C\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-12,14-15,26-28,32-34,38,49-50H,4-8,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b10-9+,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1	(6Z,9Z,11E)-octadecatrienoyl-CoA	cis,cis,trans-6,9,11-octadecatrienoyl-coenzyme A(4-)	OSAKHLZULJEFTD-FJHKCSJXSA-J	cis6,cis9,trans11-octadecatrienoyl-coenzyme A(4-)	cis6,cis9,trans11-octadecatrienoyl-CoA(4-)	C39H60N7O17P3S	1023.91900	(6Z,9Z,11E)-octadecatrienoyl-coenzyme A(4-)		chebi:77330	chebi:83139		formula	C39H60N7O17P3S
chebi:116011				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		VDJCKUULTDNAAX-IZVMNLJQSA-N	InChI=1S/C31H35N5O4S/c1-20-16-36(17-22-11-13-32-14-12-22)21(2)19-40-26-10-9-23(15-24(26)31(38)35(3)18-27(20)39-4)33-29(37)30-34-25-7-5-6-8-28(25)41-30/h5-15,20-21,27H,16-19H2,1-4H3,(H,33,37)/t20-,21-,27-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CC=NC=C5	573.708	C31H35N5O4S		chebi:24995		lincs	LSM-27467;	;formula	C31H35N5O4S
chebi:102572				LSM-13919		XYLRKRISJMFHFX-QKTCQZCWSA-N	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20-,21-,22+/m1/s1	C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC	473.563		chebi:24995		lincs	LSM-13919;	;formula	C25H35N3O6
chebi:48487				6-(benzyloxy)-2-phenoxyquinoline		InChI=1S/C22H17NO2/c1-3-7-17(8-4-1)16-24-20-12-13-21-18(15-20)11-14-22(23-21)25-19-9-5-2-6-10-19/h1-15H,16H2	DPEYNMHJQVRWIH-UHFFFAOYSA-N	6-(benzyloxy)-2-phenoxyquinoline	327.37592	C22H17NO2	C(Oc1ccc2nc(Oc3ccccc3)ccc2c1)c1ccccc1				patent	EP1870402;	;formula	C22H17NO2
chebi:6268				L-Lyxonate		2,3,4,5-tetrahydroxypentanoic acid	InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)	L-Lyxonate	166.130	C5H10O6	OCC(O)C(O)C(O)C(O)=O	QXKAIJAYHKCRRA-UHFFFAOYSA-N		chebi:78618		kegg	C05412;	;hmdb	HMDB59750;	;pmid	949837;	;formula	C5H10O6
chebi:115014				8-prop-2-enylsulfonylquinoline		C12H11NO2S	233.288	ICDCKRMKQIUBNL-UHFFFAOYSA-N	C=CCS(=O)(=O)C1=CC=CC2=C1N=CC=C2	InChI=1S/C12H11NO2S/c1-2-9-16(14,15)11-7-3-5-10-6-4-8-13-12(10)11/h2-8H,1,9H2				lincs	LSM-26476;	;formula	C12H11NO2S
chebi:101153				N-[(2R,4aR,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-methoxybenzamide		InChI=1S/C28H33N3O6/c1-31-23-11-10-21(14-26(32)29-15-17-3-4-17)37-25(23)16-36-24-12-7-19(13-22(24)28(31)34)30-27(33)18-5-8-20(35-2)9-6-18/h5-9,12-13,17,21,23,25H,3-4,10-11,14-16H2,1-2H3,(H,29,32)(H,30,33)/t21-,23-,25-/m1/s1	C28H33N3O6	IGRBOWQNYYEHHT-GZGNHOFSSA-N	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)OC)CC(=O)NCC5CC5	507.579		chebi:22702		lincs	LSM-12522;	;formula	C28H33N3O6
chebi:131579				pApA		InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)11(31)7(41-19)1-40-45(37,38)43-14-8(2-39-44(34,35)36)42-20(13(14)33)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-33H,1-2H2,(H,37,38)(H2,21,23,25)(H2,22,24,26)(H2,34,35,36)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1	O(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C=NC=3C(=NC=NC32)N)P(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC=6C(=NC=NC65)N)COP(=O)(O)O)(=O)O	C20H26N10O13P2	Ap-Ap	GTUJJVSZIHQLHA-XPWFQUROSA-N	5'-O-phosphonoadenylyl-(3'->5')-adenosine	676.428		chebi:48638		reaxys	955294;	;formula	C20H26N10O13P2
chebi:83641		chebi:24938		juvenile hormone I		Methyl (E,E cis)-10,11-epoxy-7-ethyl-3,11-dimethyl-2,6-tridecadienoate	methyl (2E,6E,10R,11S)-10,11-epoxy-7-ethyl-3,11-dimethyl-2,6-tridecanoate	Methyl (2E,6E,10Z)-10,11-epoxy-3,11-dimethyl-7-ethyl-2,6-tridecadienoate	294.42900	C18H30O3	InChI=1S/C18H30O3/c1-6-15(11-12-16-18(4,7-2)21-16)10-8-9-14(3)13-17(19)20-5/h10,13,16H,6-9,11-12H2,1-5H3/b14-13+,15-10+/t16-,18+/m1/s1	(E,E)-cis-Juvenile hormone I	10,11-Epoxy-7-ethyl-3,11-dimethyl-trans,trans-2,6-tridecadienoic acid methyl ester	Methyl cis-10,11-epoxy-3,11-dimethyl-7-ethyl-trans,trans-2,6-tridecadienoate	Cecropia juvenile hormone	JH I	Methyl (E,E)-3,11-dimethyl-7-ethyl-cis-10,11-epoxytrideca-2,6-dienoate	(10R,11S)-Juvenile hormone I	juvenile hormone I	CC\\C(CC[C@H]1O[C@@]1(C)CC)=C/CC\\C(C)=C\\C(=O)OC	Methyl 12,14-dihomojuvenate	RQIDGZHMTWSMMC-TZNPKLQUSA-N	C18-Juvenile hormone	methyl (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylnona-2,6-dienoate	(10R,11S)-(+)-Juvenile hormone I		chebi:32955	chebi:4986	chebi:51702		cas	13804-51-8;	;kegg	C19613;	;reaxys	5278802;	;formula	C18H30O3;	;pmid	23586995
chebi:33891				hexaamminerhodium(3+)		hexaamminerhodium(3+)	H18N6Rh	InChI=1S/6H3N.Rh/h6*1H3;/q;;;;;;+3	205.08886	RHODIUM HEXAMINE ION	[H][N]([H])([H])[Rh+3]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]	JGYYKTIOJIEIKU-UHFFFAOYSA-N	[Rh(NH3)6](3+)				pdbechem	RHD;	;gmelin	184932;	;molbase	354;	;formula	H18N6Rh
chebi:87607				2,3-dihydrobenzofuran		HBEDSQVIWPRPAY-UHFFFAOYSA-N	C8H8O	2,3-dihydro-1-benzofuran	C1Cc2ccccc2O1	Coumaran	120.14850	InChI=1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2				cas	496-16-2;	;hmdb	HMDB13815;	;pmid	24078598;	;formula	C8H8O;	;reaxys	111928
chebi:96923				(8S,9S)-9-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C23H35N5O4/c1-17-11-28(18(2)15-29)23(31)8-5-9-27-13-20(24-25-27)16-32-22(17)14-26(3)12-19-6-4-7-21(30)10-19/h4,6-7,10,13,17-18,22,29-30H,5,8-9,11-12,14-16H2,1-3H3/t17-,18+,22+/m0/s1	C23H35N5O4	445.556	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC(=CC=C3)O)N=N2)[C@H](C)CO	HYDPWGICXZADLJ-NJNPRVFISA-N		chebi:24995		lincs	LSM-8302;	;formula	C23H35N5O4
chebi:81821				ioxynil		NRXQIUSYPAHGNM-UHFFFAOYSA-N	InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H	C7H3I2NO	Bentrol	4-hydroxy-3,5-diiodobenzonitrile	Actril	Loxynil	370.91380	Oc1c(I)cc(cc1I)C#N		chebi:18379	chebi:24863		pesticides	ioxynil;	;kegg	C18546;	;formula	C7H3I2NO;	;cas	1689-83-4;	;pmid	24449421	22893975;	;reaxys	2364041
chebi:120111				2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		371.407	QXJDCVBLBQBSAR-SNPRPXQTSA-N	InChI=1S/C16H21NO7S/c1-22-11-3-6-13(7-4-11)25(20,21)17-14-8-5-12(9-16(19)23-2)24-15(14)10-18/h3-8,12,14-15,17-18H,9-10H2,1-2H3/t12-,14+,15+/m1/s1	COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)OC	C16H21NO7S		chebi:35358		lincs	LSM-31554;	;formula	C16H21NO7S
chebi:21041				D-idaric acid		D-idaric acid	210.13880	C6H10O8	DSLZVSRJTYRBFB-MMPJQOAZSA-N	[H][C@@](O)(C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(O)=O	InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3+,4+/m1/s1		chebi:24765		reaxys	1728119;	;formula	C6H10O8
chebi:76193				(E)-trans-miyabenol C		(2S,2'R,3S,3'R)-3'-(3,5-dihydroxyphenyl)-2,2'-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,2',3,3'-tetrahydro-3,4'-bi-1-benzofuran-6,6'-diol	miyabenol C	InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H/b4-1+/t38-,40+,41+,42-/m1/s1	Oc1ccc(\\C=C\\c2cc(O)cc3O[C@@H]([C@H](c23)c2cc(O)cc3O[C@H]([C@@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)c2ccc(O)cc2)cc1	C42H32O9	RKFYYCKIHVEWHX-YOBICRQBSA-N	680.69810	trans-miyabenol C	(+)-trans-miyabenol C				wikipedia	Miyabenol_C;	;cba	380052;	;formula	C42H32O9;	;patent	WO9904776	EP0998924;	;pmid	23270496	23145924	21761862	21139245	24456249	22209460	18001803	7700990	12518232	23157192;	;reaxys	4777735
chebi:63207				mycinamicin III		InChI=1S/C36H59NO11/c1-10-28-25(19-44-36-34(43-9)32(42)30(40)24(6)46-36)13-11-12-14-27(38)21(3)17-22(4)33(20(2)15-16-29(39)47-28)48-35-31(41)26(37(7)8)18-23(5)45-35/h11-16,20-26,28,30-36,40-42H,10,17-19H2,1-9H3/b13-11+,14-12+,16-15+/t20-,21+,22-,23+,24+,25+,26-,28+,30+,31+,32+,33+,34+,35-,36+/m0/s1	FPIDCOOKEJFXFI-WKUFBULYSA-N	CC[C@H]1OC(=O)\\C=C\\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\C=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC	[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-2-O-methyl-beta-D-allopyranoside	681.85380	C36H59NO11		chebi:63276		cas	73684-70-5;	;kegg	C15681;	;knapsack	C00018283;	;pmid	7410205	7275809	19415708	12583909	20158522;	;formula	C36H59NO11
chebi:74487				1-(11Z)-octadecenoyl-2-(13Z,16Z)-docosadienoyl-sn-glycero-3-phosphoethanolamine		PE(18:1(11Z)/22:2(13Z,16Z))	GPEtn(18:1/22:2)	PE(18:1omega7/22:2omega6)	(7Z,21R)-27-amino-24-hydroxy-24-oxido-18-oxo-19,23,25-trioxa-24lambda(5)-phosphaheptacos-7-en-21-yl (13Z,16Z)-docosa-13,16-dienoate	GPEtn(40:3)	phosphatidylethanolamine(18:1(11Z)/22:2(13Z,16Z))	GPEtn(18:1(11Z)/22:2(13Z,16Z))	Phosphatidylethanolamine(18:1/22:2)	PE(40:3)	[H][C@@](COC(=O)CCCCCCCCC\\C=C/CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCC\\C=C/C\\C=C/CCCCC	Phosphatidylethanolamine(40:3)	C45H84NO8P	CYQKHPZVMRGJPJ-PLUDNLSZSA-N	Phosphatidylethanolamine(18:1omega7/22:2omega6)	1-Vaccenoyl-2-docosadienoyl-sn-glycero-3-phosphoethanolamine	PE(18:1/22:2)	798.12410	InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,43H,3-10,12,15,18,20-42,46H2,1-2H3,(H,49,50)/b13-11-,16-14-,19-17-/t43-/m1/s1		chebi:64674		hmdb	HMDB09041;	;formula	C45H84NO8P
chebi:125120				(1R,5S)-7-(4-phenylphenyl)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.1.1]heptane		341.450	InChI=1S/C23H23N3/c1-2-6-18(7-3-1)19-8-10-20(11-9-19)23-21-15-26(16-22(23)25-21)14-17-5-4-12-24-13-17/h1-13,21-23,25H,14-16H2/t21-,22+,23?	STHQMOCAQWUPTN-AIZNXBIQSA-N	C1[C@@H]2C([C@@H](N2)CN1CC3=CN=CC=C3)C4=CC=C(C=C4)C5=CC=CC=C5	C23H23N3				lincs	LSM-36582;	;formula	C23H23N3
chebi:30088		chebi:29587	chebi:14301		gibberellin A12		1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid	C20H28O4	InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1	UJFQJDAESQJXTG-UFUZVNNQSA-N	[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O	gibberellin 12	332.43392	(1R,2S,3S,4R,8S,9S,12R)-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid	GA12	Gibberellin-A-12	Gibberellin A12		chebi:35692	chebi:20859		cas	1164-45-0;	;kegg	C11857;	;knapsack	C00000012;	;formula	C20H28O4;	;lipid_maps_instance	LMPR0104170014
chebi:101923				1-[(1S,3R,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea		C1CN(CC2=CC=CC=C21)C(=O)C[C@H]3C[C@H]4[C@@H]([C@@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)NC6=CC=C(C=C6)C(F)(F)F	C31H30F3N3O5	HHNPVBFCYHNCMG-UXLOVFDUSA-N	InChI=1S/C31H30F3N3O5/c32-31(33,34)20-5-7-21(8-6-20)35-30(40)36-22-9-10-26-24(13-22)25-14-23(41-27(17-38)29(25)42-26)15-28(39)37-12-11-18-3-1-2-4-19(18)16-37/h1-10,13,23,25,27,29,38H,11-12,14-17H2,(H2,35,36,40)/t23-,25-,27+,29+/m1/s1	581.583				lincs	LSM-13284;	;formula	C31H30F3N3O5
chebi:76854				beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpO[CH2]3NH2		3-aminopropyl beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamosyl-(1->3)-beta-D-glucoside	3-aminopropyl O-(beta-D-mannopyranosyl)-(1->3)-O-(beta-D-mannopyranosyl)-(1->3)-O-(alpha-L-rhamnopyranosyl)-(1->3)-beta-D-glucopyranoside	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCCCN)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O	3-aminopropyl beta-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranoside	C27H49NO20	707.67270	beta-D-Man-(1->3)-beta-D-Man-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcO[CH2]3NH2	GWSIBPVUDQSNDN-XTDKGCEISA-N	InChI=1S/C27H49NO20/c1-8-12(32)21(19(39)26(42-8)48-22-14(34)10(6-30)43-24(18(22)38)41-4-2-3-28)46-27-20(40)23(15(35)11(7-31)45-27)47-25-17(37)16(36)13(33)9(5-29)44-25/h8-27,29-40H,2-7,28H2,1H3/t8-,9+,10+,11+,12-,13+,14+,15+,16-,17-,18+,19+,20-,21+,22-,23-,24+,25-,26-,27-/m0/s1				pmid	24248772;	;formula	C27H49NO20
chebi:35356				dicarboximide		dicarboximides	secondary carboxamide	[*]N(C([*])=O)C([*])=O	C2NO2R3		chebi:37622		formula	C2NO2R3
chebi:129416				1-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl	YUYBEPSVBUXRNH-BEOVJFKUSA-N	715.708	InChI=1S/C37H48Cl2N4O6/c1-24-20-43(25(2)23-44)36(45)31-19-29(41-37(46)40-28-10-13-30(47-5)14-11-28)12-16-34(31)49-26(3)8-6-7-17-48-35(24)22-42(4)21-27-9-15-32(38)33(39)18-27/h9-16,18-19,24-26,35,44H,6-8,17,20-23H2,1-5H3,(H2,40,41,46)/t24-,25-,26-,35+/m0/s1	C37H48Cl2N4O6		chebi:24995		lincs	LSM-40967;	;formula	C37H48Cl2N4O6
chebi:121427				4-(phenylmethyl)-N-prop-2-enyl-1-piperidinecarbothioamide		C=CCNC(=S)N1CCC(CC1)CC2=CC=CC=C2	InChI=1S/C16H22N2S/c1-2-10-17-16(19)18-11-8-15(9-12-18)13-14-6-4-3-5-7-14/h2-7,15H,1,8-13H2,(H,17,19)	274.426	JOWWLIXWCOGMJD-UHFFFAOYSA-N	C16H22N2S				lincs	LSM-32870;	;formula	C16H22N2S
chebi:18187		chebi:14837	chebi:8197		(E)-3,7,11,15-tetramethylhexadec-2-en-1-yl diphosphate		456.49080	CC(C)CCCC(C)CCCC(C)CCC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O	C20H42O7P2	InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b20-15+	ITPLBNCCPZSWEU-HMMYKYKNSA-N	(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl trihydrogen diphosphate		chebi:37531		hmdb	HMDB11116;	;formula	C20H42O7P2
chebi:70744				Gly-Pro		(2S)-1-(aminoacetyl)pyrrolidine-2-carboxylic acid	GP	1-Glycylproline	172.18180	C7H12N2O3	1-(Aminoacetyl)proline	NCC(=O)N1CCC[C@H]1C(O)=O	glycyl-L-proline	Gly-L-Pro	KZNQNBZMBZJQJO-YFKPBYRVSA-N	InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1	Glycylproline	N-glycylproline	N-Glycyl-L-proline		chebi:46761		hmdb	HMDB00721;	;formula	C7H12N2O3;	;cas	704-15-4;	;metacyc	CPD-10814;	;pmid	1536787	22770225	16009141	7629169	10582130;	;reaxys	84046
chebi:69431		chebi:68084		ergosta-4,6,8(14),22-tetraen-3-one		24-methylcholesta-4,6,8(14),22-tetraen-3-one	C28H40O	392.61660	OIMXTYUHMBQQJM-HSVWHVBGSA-N	CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24,26H,11-16H2,1-6H3/b8-7+/t19-,20+,24+,26-,27-,28+/m0/s1	(22E)-ergosta-4,6,8(14),22-tetraen-3-one		chebi:47909		cas	19254-69-4;	;pmid	21428374	21226488	21043476	21848266;	;formula	C28H40O	392.61660;	;reaxys	3223568
chebi:106961				N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		561.735	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C	InChI=1S/C29H43N3O6S/c1-21-18-32(22(2)20-33)29(34)26-17-24(30-39(35,36)25-12-7-6-8-13-25)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-31(4)5/h6-8,12-15,17,21-23,28,30,33H,9-11,16,18-20H2,1-5H3/t21-,22-,23+,28-/m0/s1	C29H43N3O6S	DKJIIKWCTXJSNY-QKFCCHLXSA-N		chebi:24995		lincs	LSM-18315;	;formula	C29H43N3O6S
chebi:45213				3-PYRIDINYLCARBINOL		MVQVNTPHUGQQHK-UHFFFAOYSA-N	pyridin-3-ylmethanol	3-PYRIDINYLCARBINOL	[H]OC([H])([H])c1c([H])nc([H])c([H])c1[H]	C6H7NO	109.12592	InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2				pdbechem	PYF;	;lincs	LSM-37188;	;formula	C6H7NO
chebi:115928				4-fluoro-N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C	457.539	InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-11-10-20(27-24(30)18-6-8-19(26)9-7-18)12-21(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17-,23+/m1/s1	GLKVRACLSULUNI-QZMQVMSPSA-N	C25H32FN3O4		chebi:24995		lincs	LSM-27385;	;formula	C25H32FN3O4
chebi:18370		chebi:12255	chebi:4418		7-deoxyloganin		InChI=1S/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3/t7-,8+,10+,11+,12+,13-,14+,16-,17-/m0/s1	C17H26O9	7-deoxyloganin	7-Deoxyloganin	KMHXLGLJTQHEIM-OUEWTLASSA-N	Deoxyloganin	[H][C@]12CC[C@H](C)[C@@]1([H])[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	methyl (1S,4aS,7S,7aR)-1-(beta-D-glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate	374.38290		chebi:51737	chebi:22798	chebi:25248		cas	26660-57-1;	;kegg	C06071;	;knapsack	C00003077;	;formula	C17H26O9
chebi:47600		chebi:47599	chebi:38935		purvalanol A		InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1	CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1	PMXCMJLOPOFPBT-HNNXBMFYSA-N	2-(1R-Isopropyl-2-hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine	(2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol	Purv	C19H25ClN6O	388.89434				cas	212844-53-6;	;drugbank	DB04751;	;lincs	LSM-3118;	;beilstein	8645511;	;formula	C19H25ClN6O	388.89434
chebi:36492		chebi:29453	chebi:18459		(+)-isomenthone		CC(C)[C@H]1CC[C@@H](C)CC1=O	(2R,5R)-isomenthone	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1	(2R,5R)-5-methyl-2-(propan-2-yl)cyclohexanone	(1R,4R)-p-menthan-3-one	NFLGAXVYCFJBMK-RKDXNWHRSA-N	(2R-cis)-5-methyl-2-(1-methylethyl)cyclohexanone	(+)-Isomenthone	154.24932	C10H18O	d-isomenthone	(2R,5R)-2-isopropyl-5-methylcyclohexanone		chebi:36493		cas	1196-31-2;	;kegg	C11952;	;formula	C10H18O;	;lipid_maps_instance	LMPR0102090044;	;beilstein	2041366	5245019;	;knapsack	C00010902
chebi:98877				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[(1-methyl-4-imidazolyl)sulfonyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide		PSOMVEOYXZFBLO-ZGXWSNOMSA-N	CN1C=C(N=C1)S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)NCC4=CC(=CC=C4)F)O	496.554	InChI=1S/C22H29FN4O6S/c1-26-11-22(25-14-26)34(30,31)27-10-17(28)12-32-13-20-19(27)6-5-18(33-20)8-21(29)24-9-15-3-2-4-16(23)7-15/h2-4,7,11,14,17-20,28H,5-6,8-10,12-13H2,1H3,(H,24,29)/t17-,18+,19-,20+/m0/s1	C22H29FN4O6S				lincs	LSM-10256;	;formula	C22H29FN4O6S
chebi:106236				1-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-phenylurea		C27H35N3O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@@H](C)CO	513.651	GKCJFKOMNRYVJH-TYBLODHISA-N	InChI=1S/C27H35N3O5S/c1-19(2)11-12-22-13-14-26-24(15-22)35-25(20(3)16-30(21(4)18-31)36(26,33)34)17-29(5)27(32)28-23-9-7-6-8-10-23/h6-10,13-15,19-21,25,31H,16-18H2,1-5H3,(H,28,32)/t20-,21+,25-/m1/s1				lincs	LSM-17597;	;formula	C27H35N3O5S
chebi:125392				hexane-1,2,3,4,5,6-hexol		182.172	C(C(C(C(C(CO)O)O)O)O)O	C6H14O6	FBPFZTCFMRRESA-UHFFFAOYSA-N	InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2		chebi:17522		lincs	LSM-36877;	;formula	C6H14O6
chebi:30422				bismuthonium		BiH4	bismuthanium	tetrahydridobismuth(1+)	bismuthonium	YRPWLKVCRKAUAO-UHFFFAOYSA-N	[H][Bi+]([H])([H])[H]	InChI=1S/Bi.4H/q+1;;;;	[BiH4](+)	213.01214	BiH4(+)				formula	BiH4
chebi:58509				1-pyrroline-3-hydroxy-5-carboxylate		WFOFKRKDDKGRIK-UHFFFAOYSA-M	128.10600	InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/p-1	OC1CC(N=C1)C([O-])=O	4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate	C5H6NO3		chebi:26457		formula	C5H6NO3
chebi:35721				heparan sulfates				chebi:35722		formula	
chebi:83323				eprazinone(2+)		382.53790	1-(2-ethoxy-2-phenylethyl)-4-(2-methyl-3-oxo-3-phenylpropyl)piperazinediium	BSHWLCACYCVCJE-UHFFFAOYSA-P	eprazinone dication	InChI=1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3/p+2	CCOC(C[NH+]1CC[NH+](CC(C)C(=O)c2ccccc2)CC1)c1ccccc1	C24H34N2O2				formula	C24H34N2O2
chebi:103493				1-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		492.652	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CNC	DGSOXKKLHVIDDH-AZXNSQLWSA-N	C26H44N4O5	InChI=1S/C26H44N4O5/c1-17(2)28-26(33)29-21-10-11-23-22(13-21)25(32)30(19(4)16-31)15-18(3)24(14-27-6)34-12-8-7-9-20(5)35-23/h10-11,13,17-20,24,27,31H,7-9,12,14-16H2,1-6H3,(H2,28,29,33)/t18-,19-,20-,24+/m0/s1		chebi:24995		lincs	LSM-14837;	;formula	C26H44N4O5
chebi:75089				cis-10-pentadecenoic acid		C15:1 n-5 cis	APXSAEQXOXTDAM-WAYWQWQTSA-N	CCCC\\C=C/CCCCCCCCC(O)=O	240.38160	15:1 n-5 cis	C15H28O2	10Z-pentadecenoic acid	InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h5-6H,2-4,7-14H2,1H3,(H,16,17)/b6-5-	cis-tetradec-11-enoic acid	(10Z)-pentadec-10-enoic acid		chebi:75087		reaxys	5926208;	;formula	C15H28O2;	;lipid_maps_instance	LMFA01030259
chebi:30307		chebi:7350	chebi:21442	chebi:12675		N(alpha)-gamma-L-glutamylhistamine		N[C@@H](CCC(=O)NCCc1c[nH]cn1)C(O)=O	N(alpha)-gamma-L-glutamylhistamine	C10H16N4O3	BGNAGOFSEBNIJN-QMMMGPOBSA-N	N(5)-[2-(1H-imidazol-4-yl)ethyl]-L-glutamine	N(alpha)-gamma-L-Glutamylhistamine	N(alpha)-(L-glutam-5-yl)histamine	240.25920	Nalpha-gamma-L-glutamylhistamine	InChI=1S/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1		chebi:24323		kegg	C04138;	;formula	C10H16N4O3
chebi:130790				[(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone		419.288	CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)Br)C(=O)C4=CC(=CC=C4)F)CO	C20H20BrFN2O2	IUDCWEZUNCWYDS-AYOQOUSVSA-N	InChI=1S/C20H20BrFN2O2/c1-23-17-6-5-13(21)10-16(17)19-15(18(23)11-25)7-8-24(19)20(26)12-3-2-4-14(22)9-12/h2-6,9-10,15,18-19,25H,7-8,11H2,1H3/t15-,18+,19-/m1/s1				lincs	LSM-42339;	;formula	C20H20BrFN2O2
chebi:128298				(6S,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C28H29FN2O3	460.541	XFRFIHVPRYILDM-SLQPCKNISA-N	InChI=1S/C28H29FN2O3/c29-23-14-12-22(13-15-23)28(34)30-16-24-27(25(18-32)31(24)26(33)17-30)21-10-8-20(9-11-21)7-3-6-19-4-1-2-5-19/h8-15,19,24-25,27,32H,1-2,4-6,16-18H2/t24-,25-,27+/m1/s1	C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F				lincs	LSM-39853;	;formula	C28H29FN2O3
chebi:75447				1-oleoyl-2-palmitoyl-sn-glycerol		1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycerol	InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17-/t35-/m0/s1	DG (18:1(9Z)/16:0/0:0)	(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (9Z)-octadec-9-enoate	C37H70O5	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\\C=C/CCCCCCCC	DOZKMFVMCATMEH-OZKTZCCCSA-N	594.94870	1-O-oleoyl-2-O-palmitoyl-sn-glycerol		chebi:17815	chebi:76065		hmdb	HMDB07214;	;reaxys	11126768;	;formula	C37H70O5;	;lipid_maps_instance	LMGL02010005
chebi:129951				1-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C25H40N4O4	InChI=1S/C25H40N4O4/c1-16(2)26-25(32)27-21-8-9-22-20(10-21)11-24(31)29(18(4)15-30)12-17(3)23(33-22)14-28(5)13-19-6-7-19/h8-10,16-19,23,30H,6-7,11-15H2,1-5H3,(H2,26,27,32)/t17-,18+,23-/m1/s1	UCKREMIJSDYNRS-IEGUWTFLSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3CC3)[C@@H](C)CO	460.610		chebi:35618		lincs	LSM-41502;	;formula	C25H40N4O4
chebi:90191				raloxifene(1+)		C28H28NO4S	1-[2-(4-{[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]carbonyl}phenoxy)ethyl]piperidinium	S1C(=C(C2=C1C=C(O)C=C2)C(=O)C3=CC=C(OCC[NH+]4CCCCC4)C=C3)C5=CC=C(O)C=C5	GZUITABIAKMVPG-UHFFFAOYSA-O	474.593	InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2/p+1				formula	C28H28NO4S
chebi:91715				11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one		CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O	VKHAHZOOUSRJNA-UHFFFAOYSA-N	InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3	C29H35NO2	429.595		chebi:35789		lincs	LSM-1569;	;formula	C29H35NO2
chebi:125595				LSM-37138		CC[C@H](C)[C@@H](C(=O)N[C@@]1(CCCC=CCCC[C@](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCSC)CC(C)C)CC(C)C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCNC(=O)C	InChI=1S/C87H155N29O21S/c1-15-49(8)66(114-73(128)55(28-24-38-100-84(93)94)105-69(124)53(26-22-36-98-82(89)90)104-64(119)32-40-97-52(11)117)78(133)116-87(13)35-21-19-17-16-18-20-34-86(12,115-77(132)61(44-48(6)7)112-75(130)60(43-47(4)5)111-72(127)57(33-41-138-14)113-81(87)137)80(136)103-51(10)67(122)102-50(9)68(123)109-62(45-63(88)118)76(131)106-54(27-23-37-99-83(91)92)70(125)110-59(42-46(2)3)74(129)107-56(30-31-65(120)121)71(126)108-58(79(134)135)29-25-39-101-85(95)96/h16-17,46-51,53-62,66H,15,18-45H2,1-14H3,(H2,88,118)(H,97,117)(H,102,122)(H,103,136)(H,104,119)(H,105,124)(H,106,131)(H,107,129)(H,108,126)(H,109,123)(H,110,125)(H,111,127)(H,112,130)(H,113,137)(H,114,128)(H,115,132)(H,116,133)(H,120,121)(H,134,135)(H4,89,90,98)(H4,91,92,99)(H4,93,94,100)(H4,95,96,101)/t49-,50-,51-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,66-,86+,87+/m0/s1	1975.413	C87H155N29O21S	RHVIOOGDCUZPSJ-VEEBJBTGSA-N		chebi:15841		lincs	LSM-37138;	;formula	C87H155N29O21S
chebi:95168				3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2R,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-oxanyl]benzamide		789.097	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC2[C@@H]([C@@H](C(O[C@H]2O)CO)O)O)I)N(C)C(=O)C)I	C18H22I3N3O8	BAQCROVBDNBEEB-DFUGIZROSA-N	InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7?,13?,15-,16+,18-/m1/s1				lincs	LSM-6445;	;formula	C18H22I3N3O8
chebi:83363				N-(2-hydroxyhexacosanoyl)sphingosine		(2S,3R,4E)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate	C49H99N2O7P	(2S,3R,4E)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	InChI=1S/C49H99N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(53)49(54)50-46(45-58-59(55,56)57-44-43-51(3,4)5)47(52)41-39-37-35-33-31-29-19-17-15-13-11-9-7-2/h39,41,46-48,52-53H,6-38,40,42-45H2,1-5H3,(H-,50,54,55,56)/b41-39+/t46-,47+,48?/m0/s1	859.29330	N-2-hydroxyhexacosanoylsphing-4-enine	CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCCCCC	UOLYNQWQXLOAFS-BZHHYNOTSA-N		chebi:16456		formula	C49H99N2O7P
chebi:34104				1-nitronaphthalene		InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H	C10H7NO2	173.16812	alpha-nitronaphthalene	RJKGJBPXVHTNJL-UHFFFAOYSA-N	1-Nitronaphthalene	Nitrol	[O-][N+](=O)c1cccc2ccccc12	1-nitronaphthalene		chebi:50632		cas	86-57-7;	;kegg	C14040;	;formula	C10H7NO2;	;beilstein	1867714;	;reaxys	1867714;	;pmid	23013142	22894348	21420130	9020398	21922113	21264431
chebi:72913				cardiolipin 76:7(2-)		OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	1506.0378	C85H150O17P2	CL 76:7		chebi:62237		pmid	18454555	18373617	18703489;	;formula	C85H150O17P2
chebi:16418		chebi:784	chebi:19169	chebi:11337		(20S)-17,20-dihydroxypregn-4-en-3-one		17alpha,20alpha-Dihydroxypregn-4-en-3-one	C21H32O3	(20S)-17,20-dihydroxypregn-4-en-3-one	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)[C@H](C)O	MASCESDECGBIBB-HNXXTFFGSA-N	InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16+,17-,18-,19-,20-,21-/m0/s1	332.47698		chebi:36726		beilstein	3214896	6223300;	;cas	652-69-7;	;kegg	C04518;	;reaxys	3214896;	;formula	C21H32O3
chebi:16410		chebi:45228	chebi:8669	chebi:26426	chebi:14978		pyridoxamine		InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3	Cc1ncc(CO)c(CN)c1O	Pyridoxamine	4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol	PM	NHZMQXZHNVQTQA-UHFFFAOYSA-N	4-(AMINOMETHYL)-5-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL	168.19316	C8H12N2O2				wikipedia	Pyridoxamine;	;pdbechem	PXM;	;kegg	C00534;	;formula	C8H12N2O2;	;cas	85-87-0;	;metacyc	PYRIDOXAMINE;	;knapsack	C00007504;	;pmid	24094054	23504149	18434162	23841818	2580028;	;beilstein	6993;	;hmdb	HMDB01431;	;gmelin	774473;	;reaxys	6993
chebi:86239				1-octadecyl-2-octadecanoyl-sn-glycero-3-phosphocholine		PC(O-18:0/18:0)	(2R)-2-(octadecanoyloxy)-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	InChI=1S/C44H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h43H,6-42H2,1-5H3/t43-/m1/s1	C44H90NO7P	776.16170	1-Stearyl-2-stearoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	BKEDGKIMIUGHDV-VZUYHUTRSA-N		chebi:67067	chebi:36702		hmdb	HMDB13417;	;formula	C44H90NO7P;	;lipid_maps_instance	LMGP01020091
chebi:96263				(2R,3S)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		467.577	CCCC#CC1=CC2=C(N=C1)O[C@H]([C@H](CN(C2=O)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3F	InChI=1S/C27H34FN3O3/c1-5-6-7-10-21-13-23-26(29-14-21)34-25(19(2)15-31(27(23)33)20(3)18-32)17-30(4)16-22-11-8-9-12-24(22)28/h8-9,11-14,19-20,25,32H,5-6,15-18H2,1-4H3/t19-,20-,25-/m0/s1	C27H34FN3O3	RXPBILAYEMNMFE-RLSLOFABSA-N				lincs	LSM-7642;	;formula	C27H34FN3O3
chebi:99767				2-[(3R,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		C1C[C@H]2[C@@H](COC[C@@H](CN2)O)O[C@H]1CC(=O)N3CCC4=CC=CC=C4C3	MNYFKSZVIZZWBR-AKHDSKFASA-N	360.448	C20H28N2O4	InChI=1S/C20H28N2O4/c23-16-10-21-18-6-5-17(26-19(18)13-25-12-16)9-20(24)22-8-7-14-3-1-2-4-15(14)11-22/h1-4,16-19,21,23H,5-13H2/t16-,17-,18+,19-/m1/s1				lincs	LSM-11146;	;formula	C20H28N2O4
chebi:27347				xylonolactone		xylonolactones		chebi:22302		formula	
chebi:18535				campest-4-en-3beta-ol		C28H48O	(24R)-Ergost-4-en-3beta-ol	campest-4-en-3beta-ol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C	CPQUIAPJXYFMHN-PODYLUTMSA-N	(24R)-ergost-4-en-3beta-ol	InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,22-26,29H,7-16H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1	400.68012		chebi:35348		kegg	C15784;	;formula	C28H48O
chebi:67680				Rabdoternin E		C21H30O7	InChI=1S/C21H30O7/c1-9-10-5-6-11-19-12(22)7-8-18(2,3)13(19)16(25)21(26,28-17(19)27-4)20(11,14(9)23)15(10)24/h10-13,15-17,22,24-26H,1,5-8H2,2-4H3/t10-,11+,12+,13-,15-,16+,17-,19+,20+,21-/m1/s1	UHERRNNNKBWWKU-JVWDHMGKSA-N	394.45870	[H][C@]12CC[C@@]3([H])[C@]45[C@@H](O)CCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(O[C@H]5OC)[C@]3([C@@H]1O)C(=O)C2=C				chemspider	23311656;	;pmid	21534539;	;formula	C21H30O7
chebi:40101				5-fluorouridine 5'-monophosphate		C9H12FN2O9P	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O	Fump-5'	5-Fluorouridine monophosphate	InChI=1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1	RNBMPPYRHNWTMA-UAKXSSHOSA-N	Fosfluoridine	342.17170	5-F-UMP	5-fluorouridine 5'-(dihydrogen phosphate)	5-Fluorouridylic acid		chebi:39457		pdbechem	5FU;	;kegg	C16634;	;hmdb	HMDB60397;	;formula	C9H12FN2O9P;	;cas	796-66-7;	;reaxys	53321
chebi:2516				Agrimol C		CCCC(=O)c1c(O)c(Cc2c(O)c(C)c(OC)c(C(=O)CCC)c2O)c(O)c(Cc2c(O)c(C)c(OC)c(C(=O)CCC)c2O)c1O	Agrimol C	PFWJPXGNICZIQB-UHFFFAOYSA-N	C36H44O12	668.729	InChI=1S/C36H44O12/c1-8-11-22(37)25-31(43)20(14-18-28(40)16(4)35(47-6)26(33(18)45)23(38)12-9-2)30(42)21(32(25)44)15-19-29(41)17(5)36(48-7)27(34(19)46)24(39)13-10-3/h40-46H,8-15H2,1-7H3				cas	55785-59-6;	;kegg	C10669;	;knapsack	C00002687;	;formula	C36H44O12
chebi:66463				4-senecioyloxymethyl-6,7-dimethoxycoumarin		InChI=1S/C17H18O6/c1-10(2)5-16(18)22-9-11-6-17(19)23-13-8-15(21-4)14(20-3)7-12(11)13/h5-8H,9H2,1-4H3	C17H18O6	318.32120	FPXUNDFOZUOGBF-UHFFFAOYSA-N	(6,7-dimethoxy-2-oxo-2H-chromen-4-yl)methyl 3-methylbut-2-enoate	COc1cc2oc(=O)cc(COC(=O)C=C(C)C)c2cc1OC		chebi:35618	chebi:51702		pmid	15595606;	;formula	C17H18O6;	;reaxys	9211386
chebi:107012				N-[[(3R,9S,10R)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		OQPYQZIBKYAWRE-WRZBRUQPSA-N	C35H50N4O6	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h13-18,20,24-27,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26-,32-/m1/s1	622.796		chebi:24995		lincs	LSM-18366;	;formula	C35H50N4O6
chebi:101045				(3R,6aS,8R,10aS)-3-hydroxy-8-[2-oxo-2-[[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		InChI=1S/C26H40N4O5/c1-2-11-27-26(33)30-16-21(31)17-34-18-24-23(30)9-8-22(35-24)13-25(32)28-20-10-12-29(15-20)14-19-6-4-3-5-7-19/h3-7,20-24,31H,2,8-18H2,1H3,(H,27,33)(H,28,32)/t20-,21-,22-,23+,24-/m1/s1	C26H40N4O5	CCCNC(=O)N1C[C@H](COC[C@@H]2[C@@H]1CC[C@@H](O2)CC(=O)N[C@@H]3CCN(C3)CC4=CC=CC=C4)O	WWAGOAOIMIOBRQ-ZSXJVMONSA-N	488.621				lincs	LSM-12418;	;formula	C26H40N4O5
chebi:130844				(1S)-2-[(4-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C28H33FN4O4	InChI=1S/C28H33FN4O4/c1-17(2)30-27(36)32-12-10-28(11-13-32)16-33(26(35)18-4-6-19(29)7-5-18)23(15-34)25-24(28)21-9-8-20(37-3)14-22(21)31-25/h4-9,14,17,23,31,34H,10-13,15-16H2,1-3H3,(H,30,36)/t23-/m1/s1	XBYPQBUOAZUQNE-HSZRJFAPSA-N	CC(C)NC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5=CC=C(C=C5)F	508.585				lincs	LSM-42393;	;formula	C28H33FN4O4
chebi:112550				3-cyclohexyl-1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		C23H40N6O4	InChI=1S/C23H40N6O4/c1-17-13-28(18(2)15-30)22(31)10-7-11-29-20(12-24-26-29)16-33-21(17)14-27(3)23(32)25-19-8-5-4-6-9-19/h12,17-19,21,30H,4-11,13-16H2,1-3H3,(H,25,32)/t17-,18-,21-/m1/s1	WMEBRZUCENJNIY-DBXWQHBBSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	464.602		chebi:24995		lincs	LSM-23960;	;formula	C23H40N6O4
chebi:128801				(2S,3R)-8-(2-fluorophenyl)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C28H31F2N3O3	InChI=1S/C28H31F2N3O3/c1-18-14-33(19(2)17-34)28(35)24-12-21(23-6-4-5-7-25(23)30)13-31-27(24)36-26(18)16-32(3)15-20-8-10-22(29)11-9-20/h4-13,18-19,26,34H,14-17H2,1-3H3/t18-,19+,26-/m1/s1	495.562	RWSLHDGTQNPOLJ-UYXZNNOOSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)CC4=CC=C(C=C4)F)[C@@H](C)CO				lincs	LSM-40353;	;formula	C28H31F2N3O3
chebi:66218				theograndin II		5,7,3',4'-tetrahydroxyflavone-8-O-beta-D-glucopyranoside-3''-O-sulfate	558.42300	O[C@H]1[C@H](Oc2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1OS(O)(=O)=O)C(O)=O	InChI=1S/C21H18O16S/c22-7-2-1-6(3-8(7)23)12-5-10(25)13-9(24)4-11(26)16(17(13)34-12)35-21-15(28)18(37-38(31,32)33)14(27)19(36-21)20(29)30/h1-5,14-15,18-19,21-24,26-28H,(H,29,30)(H,31,32,33)/t14-,15+,18-,19-,21+/m0/s1	C21H18O16S	ZRZNGKWFMIBYEF-DLSLMLROSA-N	hypolaetin-8-O-beta-D-glucuronopyranoside-3''-O-sulfate	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl 3-O-sulfo-beta-D-glucopyranosiduronic acid		chebi:24589	chebi:24302		pmid	14640528;	;formula	C21H18O16S;	;reaxys	9828545
chebi:121798				2-[(2-methoxy-1-oxoethyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester		297.372	C14H19NO4S	InChI=1S/C14H19NO4S/c1-8-4-5-9-10(6-8)20-13(12(9)14(17)19-3)15-11(16)7-18-2/h8H,4-7H2,1-3H3,(H,15,16)	UUFQPZKQSZMCKL-UHFFFAOYSA-N	CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)COC		chebi:48436		lincs	LSM-33241;	;formula	C14H19NO4S
chebi:70462				17,24-epoxy-25-hydroxy-21-methoxy-3,4-secobaccharane		536.74040	C31H52O7	[H][C@]12CC[C@]3([H])[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@H](O[C@]21[H])C(C)(C)O)C(=O)OC)C(C)(C)O	DRHYLVNJSZLPMV-IOXGOOADSA-N	InChI=1S/C31H52O7/c1-26(2,35)20-11-15-30(7)21(28(20,5)14-13-23(32)33)10-9-19-24-31(25(34)37-8,18-17-29(19,30)6)16-12-22(38-24)27(3,4)36/h19-22,24,35-36H,9-18H2,1-8H3,(H,32,33)/t19-,20+,21-,22+,24-,28+,29-,30-,31+/m1/s1				pmid	20939540;	;formula	C31H52O7
chebi:49359		chebi:49353	chebi:39577		N-ACETYL-D-GLUCOSAMINE-6-PHOSPHATE		2-(acetylamino)-2-deoxy-6-O-phosphono-alpha-D-glucopyranose	301.18774	(5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl)methoxyphosphonic acid	(5-acetamido-3,4,6-trihydroxy-oxan-2-yl)methoxyphosphonic acid	C8H16NO9P	N-ACETYL-D-GLUCOSAMINE-6-PHOSPHATE	[H]O[C@@]1([H])O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])N([H])C(=O)C([H])([H])[H]	BRGMHAYQAZFZDJ-PVFLNQBWSA-N	InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8+/m1/s1				pdbechem	16G	0AT;	;formula	301.18774	C8H16NO9P
chebi:79880				3beta-Hydroxylanostane-7,11-dione acetate		CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3[C@H](C(=O)C[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3=O	500.75290	C32H52O4	InChI=1S/C32H52O4/c1-19(2)11-10-12-20(3)22-13-16-31(8)28-23(34)17-25-29(5,6)26(36-21(4)33)14-15-30(25,7)27(28)24(35)18-32(22,31)9/h19-20,22,25-28H,10-18H2,1-9H3/t20-,22-,25+,26+,27+,28-,30+,31+,32-/m1/s1	WFKYHSDKVGOEMG-BYOCFGTCSA-N				kegg	C15379;	;formula	C32H52O4
chebi:99760				N-[(2R,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-2-fluoro-N-methylbenzamide		C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@H](CN(C)C(=O)C2=CC=CC=C2F)OC	InChI=1S/C23H31FN2O5S/c1-17(14-26(18(2)16-27)32(29,30)19-10-6-5-7-11-19)22(31-4)15-25(3)23(28)20-12-8-9-13-21(20)24/h5-13,17-18,22,27H,14-16H2,1-4H3/t17-,18+,22+/m1/s1	466.568	CZAUCXDPQANXEN-FGSXEWAUSA-N	C23H31FN2O5S		chebi:35358		lincs	LSM-11139;	;formula	C23H31FN2O5S
chebi:81705				Dihydrogranaticin		446.40410	C22H22O10	YJRUVYZQSJVSCI-GNHMSDOPSA-N	C[C@@H]1O[C@@H](CC(O)=O)CC2=C1C(=O)c1c(O)c3c([C@H]4C[C@@H](O)[C@]3(O)[C@@H](C)O4)c(O)c1C2=O	InChI=1S/C22H22O10/c1-6-13-9(3-8(31-6)4-12(24)25)18(26)15-16(19(13)27)21(29)17-14(20(15)28)10-5-11(23)22(17,30)7(2)32-10/h6-8,10-11,23,28-30H,3-5H2,1-2H3,(H,24,25)/t6-,7+,8+,10+,11+,22+/m0/s1		chebi:22580		cas	63999-06-4;	;kegg	C18359;	;formula	C22H22O10
chebi:82235				Chlorfenac		239.48300	QZXCCPZJCKEPSA-UHFFFAOYSA-N	InChI=1S/C8H5Cl3O2/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H,12,13)	C8H5Cl3O2	OC(=O)Cc1c(Cl)ccc(Cl)c1Cl		chebi:25384		cas	85-34-7;	;kegg	C19114;	;formula	C8H5Cl3O2
chebi:111007				1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C31H44N4O7	BFYBBBSDVFDXJC-BNXGODSSSA-N	InChI=1S/C31H44N4O7/c1-20-16-35(21(2)18-36)30(37)25-14-23(32-31(38)33-24-10-12-27-28(15-24)41-19-40-27)9-11-26(25)42-22(3)8-6-7-13-39-29(20)17-34(4)5/h9-12,14-15,20-22,29,36H,6-8,13,16-19H2,1-5H3,(H2,32,33,38)/t20-,21-,22-,29-/m0/s1	584.705	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-22450;	;formula	C31H44N4O7
chebi:71163				2,3-didehydroadipoyl-CoA		InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15-,20-,21-,22+,26-/m1/s1	[H]C(CCC(O)=O)=C([H])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	2,3-didehydroadipoyl-coenzyme A	893.64400	C27H42N7O19P3S	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxypent-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	ZFXICKRXPZTFPB-BIEWRJSYSA-N		chebi:19573		pmid	20660314;	;formula	C27H42N7O19P3S
chebi:93236				6-(1,3-benzodioxol-5-yl)-N-[(4-methyl-2-thiophenyl)methyl]-4-quinazolinamine		C21H17N3O2S	375.445	InChI=1S/C21H17N3O2S/c1-13-6-16(27-10-13)9-22-21-17-7-14(2-4-18(17)23-11-24-21)15-3-5-19-20(8-15)26-12-25-19/h2-8,10-11H,9,12H2,1H3,(H,22,23,24)	CC1=CSC(=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5	ILSGPCUGHZGSDN-UHFFFAOYSA-N				lincs	LSM-3574;	;formula	C21H17N3O2S
chebi:90496				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/21:0)		NJGPYAKIHYAYFQ-PTXADQLFSA-N	GD1-d18:1/21:0	InChI=1S/C87H154N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-38-61(106)91-51(52(101)37-35-33-31-29-27-25-19-17-15-13-11-9-7-2)47-119-81-70(112)69(111)73(59(45-96)122-81)124-83-72(114)79(130-87(85(117)118)40-54(103)63(89-49(4)99)77(128-87)66(108)56(105)42-93)74(60(46-97)123-83)125-80-64(90-50(5)100)75(67(109)57(43-94)120-80)126-82-71(113)78(68(110)58(44-95)121-82)129-86(84(115)116)39-53(102)62(88-48(3)98)76(127-86)65(107)55(104)41-92/h35,37,51-60,62-83,92-97,101-105,107-114H,6-34,36,38-47H2,1-5H3,(H,88,98)(H,89,99)(H,90,100)(H,91,106)(H,115,116)(H,117,118)/b37-35+/t51-,52+,53-,54-,55+,56+,57+,58+,59+,60+,62+,63+,64+,65+,66+,67-,68-,69+,70+,71+,72+,73+,74-,75+,76+,77+,78-,79+,80-,81+,82-,83-,86-,87-/m0/s1	(2S,3R,4E)-2-(henicosanoylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	C87H154N4O39	1880.161	[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)NC(=O)C)O[C@]5(O[C@]([C@H](NC(=O)C)[C@H](C5)O)([C@@H]([C@H](O)CO)O)[H])C(O)=O)O)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCCCCC)O)O		chebi:18163		formula	C87H154N4O39
chebi:91779				LSM-1670		CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O	C32H40BrN5O5	OZVBMTJYIDMWIL-BGNMTYTCSA-N	654.595	InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23?,24+,25+,31-,32+/m1/s1				lincs	LSM-1670;	;formula	C32H40BrN5O5
chebi:52433				piperacillin(1-)		6beta-{(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate	IVBHGBMCVLDMKU-GXNBUGAJSA-M	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C([O-])=O	InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/p-1/t13-,14-,15+,20-/m1/s1	C23H26N5O7S	516.54700		chebi:51356		beilstein	5369991;	;formula	C23H26N5O7S
chebi:72991				dihydrourocanate		InChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)/p-1	4-imidazolylpropionate	imidazole propionate	deaminohistidine	4-imidazolylpropanoate	dihydrourocanate	139.13200	ZCKYOWGFRHAZIQ-UHFFFAOYSA-M	[O-]C(=O)CCc1c[nH]cn1	C6H7N2O2	3-(1H-imidazol-4-yl)propanoate		chebi:38466		metacyc	CPD-15171;	;reaxys	5522728;	;formula	C6H7N2O2;	;pmid	23078170
chebi:15730		chebi:26464	chebi:14988	chebi:8686		pyruvic oxime		C3H5NO3	CC(=NO)C(O)=O	2-oximinopropanoic acid	pyruvatoxime	MVGBKLTYYAYYGY-UHFFFAOYSA-N	InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)	103.07674	2-(hydroxyimino)propanoic acid	Pyruvate oxime		chebi:24983		cas	2211-14-5;	;beilstein	1747144;	;kegg	C02193;	;gmelin	217667;	;formula	C3H5NO3
chebi:103343				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,3S,6S)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		475.443	C1OC2=C(O1)C=C(C=C2)CNC(=O)C[C@H]3C=C[C@@H]([C@@H](O3)CO)NC(=O)NC4=C(C=CC(=C4)F)F	C23H23F2N3O6	InChI=1S/C23H23F2N3O6/c24-14-2-4-16(25)18(8-14)28-23(31)27-17-5-3-15(34-21(17)11-29)9-22(30)26-10-13-1-6-19-20(7-13)33-12-32-19/h1-8,15,17,21,29H,9-12H2,(H,26,30)(H2,27,28,31)/t15-,17+,21+/m1/s1	VZUMNNKKGVSTKF-KUDFPVQQSA-N				lincs	LSM-14687;	;formula	C23H23F2N3O6
chebi:121460				N-(2,3-dimethylphenyl)-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide		329.396	InChI=1S/C21H19N3O/c1-12-7-6-10-17(13(12)2)24-21(25)19-11-16-15-8-4-5-9-18(15)23-20(16)14(3)22-19/h4-11,23H,1-3H3,(H,24,25)	C21H19N3O	CC1=C(C(=CC=C1)NC(=O)C2=NC(=C3C(=C2)C4=CC=CC=C4N3)C)C	NMOFTYLBXGDJGZ-UHFFFAOYSA-N				lincs	LSM-32903;	;formula	C21H19N3O
chebi:66628				nitensidine E		6-methyl-6-[(1E)-4-methylpenta-1,3-dien-1-yl]-1,4,5,6-tetrahydropyrimidin-2-amine	193.28870	C11H19N3	InChI=1S/C11H19N3/c1-9(2)5-4-6-11(3)7-8-13-10(12)14-11/h4-6H,7-8H2,1-3H3,(H3,12,13,14)/b6-4+	CC(C)=C\\C=C\\C1(C)CCN=C(N)N1	HESWCJDXWDNXCR-GQCTYLIASA-N		chebi:78715		pmid	19159272;	;formula	C11H19N3;	;reaxys	19671383
chebi:129105				2-cyclopropyl-1-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		C24H28N2O4S	SUOVTYHBPNANGR-JTHBVZDNSA-N	C1CC1CC(=O)N2CC3(C2)[C@@H]([C@@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5	InChI=1S/C24H28N2O4S/c27-14-21-23(20-9-5-2-6-10-20)24(16-25(17-24)22(28)13-18-11-12-18)26(21)31(29,30)15-19-7-3-1-4-8-19/h1-10,18,21,23,27H,11-17H2/t21-,23+/m0/s1	440.557				lincs	LSM-40656;	;formula	C24H28N2O4S
chebi:51547				iodo(trioxo)chromate(1-)		CrIO3	226.89877	I[Cr-](=O)(=O)=O	iodidotrioxidochromate(1-)	iodidotrioxidochromate(VI)	JMEPDMXJKNDRBG-UHFFFAOYSA-M	InChI=1S/Cr.HI.3O/h;1H;;;/p-1	[CrIO3](-)				gmelin	324179;	;formula	CrIO3
chebi:66773		chebi:8332		(2S)-poncirin		COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1	Citrifolioside	C28H34O14	594.56120	Isosakuranetin-7-O-beta-D-neohesperidoside	InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1	NLAWPKPYBMEWIR-SKYQDXIQSA-N	Isosakuranetin 7-O-neohesperidoside	(2S)-5-hydroxy-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside		chebi:72730	chebi:38738		wikipedia	Poncirin;	;agr	IND500894135;	;kegg	C09830;	;hmdb	HMDB37487;	;formula	C28H34O14;	;cas	14941-08-3;	;pmid	17666859;	;knapsack	C00000995;	;reaxys	74301
chebi:82554				Yellow AB		1-(2-Phenyldiazenyl)-2-naphthalenamine	InChI=1S/C16H13N3/c17-15-11-10-12-6-4-5-9-14(12)16(15)19-18-13-7-2-1-3-8-13/h1-11H,17H2/b19-18+	247.29450	KLCDQSGLLRINHY-VHEBQXMUSA-N	C16H13N3	Nc1ccc2ccccc2c1\\N=N\\c1ccccc1				cas	85-84-7;	;kegg	C19552;	;formula	C16H13N3
chebi:65164				Ins-1-P-Cer(t18:0/2-OH-26:0)(1-)		CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC	InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)/p-1/t40-,41-,42-,43-,44-,45-,46+,47+,48+,49-/m0/s1	(2S,3S,4S)-3,4-dihydroxy-2-{[(2S)-2-hydroxyhexacosanoyl]amino}octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	C50H99NO13P	953.29370	PMXMKGYRVPAIJJ-CDDTYIOUSA-M		chebi:64993		formula	C50H99NO13P
chebi:96633				N-[[(4R,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(2-pyridinyl)acetamide		C22H28BrN3O5S	InChI=1S/C22H28BrN3O5S/c1-15-12-26(16(2)14-27)32(29,30)21-8-7-17(23)10-19(21)31-20(15)13-25(3)22(28)11-18-6-4-5-9-24-18/h4-10,15-16,20,27H,11-14H2,1-3H3/t15-,16-,20+/m1/s1	526.445	VNTYMDDKAMTNEX-QINHECLXSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)C(=O)CC3=CC=CC=N3)[C@H](C)CO		chebi:35618		lincs	LSM-8012;	;formula	C22H28BrN3O5S
chebi:81690				Adenosine 5'-phosphate disodium		C10H12N5Na2O7P	QGXLVXZRPRRCRP-IDIVVRGQSA-L	[Na+].[Na+].Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O	InChI=1S/C10H14N5O7P.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1	391.18490				cas	4578-31-8;	;kegg	C18344;	;formula	C10H12N5Na2O7P
chebi:114339				5-cyclopropyl-4-[(3,4-dichlorophenyl)hydrazinylidene]-3-pyrazolamine		BASRTUXXLPNFOB-UHFFFAOYSA-N	C12H11Cl2N5	296.156	C1CC1C2=NN=C(C2=NNC3=CC(=C(C=C3)Cl)Cl)N	InChI=1S/C12H11Cl2N5/c13-8-4-3-7(5-9(8)14)16-18-11-10(6-1-2-6)17-19-12(11)15/h3-6,16H,1-2H2,(H2,15,18,19)		chebi:23697		lincs	LSM-25799;	;formula	C12H11Cl2N5
chebi:63481				(3-bromo-4-hydroxy-5-nitrophenyl)acetyl azide		InChI=1S/C8H5BrN4O4/c9-5-1-4(3-7(14)11-12-10)2-6(8(5)15)13(16)17/h1-2,15H,3H2	(3-bromo-4-hydroxy-5-nitrophenyl)acetyl azide	(5-bromo-4-hydroxy-3-nitrophenyl)acetyl azide	C8H5BrN4O4	Oc1c(Br)cc(CC(=O)N=[N+]=[N-])cc1[N+]([O-])=O	CJAGGPDXKHFBPI-UHFFFAOYSA-N	301.05400	NBrP-azide		chebi:86421		pmid	6183362;	;formula	C8H5BrN4O4
chebi:126921				2-fluoro-N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]benzamide		QSYXNOBPTNDWJS-ULQDDVLXSA-N	InChI=1S/C18H19FN2O2/c19-14-9-5-4-8-13(14)18(23)20-10-15-17(16(11-22)21-15)12-6-2-1-3-7-12/h1-9,15-17,21-22H,10-11H2,(H,20,23)/t15-,16-,17-/m0/s1	C1=CC=C(C=C1)[C@H]2[C@@H](N[C@H]2CO)CNC(=O)C3=CC=CC=C3F	314.355	C18H19FN2O2				lincs	LSM-38484;	;formula	C18H19FN2O2
chebi:74064				8-hydroxy-7-methylguanine		InChI=1S/C6H7N5O2/c1-11-2-3(9-6(11)13)8-5(7)10-4(2)12/h1H3,(H4,7,8,9,10,12,13)	Cn1c2c([nH]c(N)nc2=O)[nH]c1=O	2-amino-7-methyl-7,9-dihydro-3H-purine-6,8-dione	181.15210	C6H7N5O2	VHPXSVXJBWZORQ-UHFFFAOYSA-N				hmdb	HMDB06037;	;formula	C6H7N5O2
chebi:110324				N-[(1R,3R,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-methoxyacetamide		InChI=1S/C26H30N2O6/c1-32-15-24(30)27-18-6-7-22-20(10-18)21-11-19(33-23(14-29)26(21)34-22)12-25(31)28-9-8-16-4-2-3-5-17(16)13-28/h2-7,10,19,21,23,26,29H,8-9,11-15H2,1H3,(H,27,30)/t19-,21+,23-,26-/m1/s1	C26H30N2O6	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)N4CCC5=CC=CC=C5C4	HQMAMEQBJJAPDJ-YDOBTQPPSA-N	466.527				lincs	LSM-21773;	;formula	C26H30N2O6
chebi:110588				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C25H38N4O6	LEPGJAGERZQBIM-PMAPCBKXSA-N	490.593	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN3CCOCC3	InChI=1S/C25H38N4O6/c1-17-13-29(24(31)15-28-8-10-34-11-9-28)18(2)16-35-22-12-20(26-19(3)30)6-7-21(22)25(32)27(4)14-23(17)33-5/h6-7,12,17-18,23H,8-11,13-16H2,1-5H3,(H,26,30)/t17-,18-,23-/m1/s1		chebi:24995		lincs	LSM-22033;	;formula	C25H38N4O6
chebi:72992				3''-deamino-3''-hydroxykanamycin X		C18H34N2O13	LSQKHXZMWRRDRU-GUKOCFKPSA-N	N[C@H]1C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C18H34N2O13/c19-4-1-5(20)16(33-18-13(28)11(26)9(24)7(3-22)31-18)14(29)15(4)32-17-12(27)10(25)8(23)6(2-21)30-17/h4-18,21-29H,1-3,19-20H2/t4-,5+,6-,7-,8-,9-,10+,11+,12-,13-,14-,15+,16-,17-,18-/m1/s1	486.46820	(1R,3S,4R,6S)-4,6-diamino-3-(alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl alpha-D-glucopyranoside				formula	C18H34N2O13
chebi:24387				glycolaldehydes				chebi:17478		
chebi:62154				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc		alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosamine	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	529.48960	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranose	C20H35NO15	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose	MGSDFCKWGHNUSM-IRWMHJCXSA-N	alpha-L-Fucp-(1-2)-beta-D-Galp-(1-3)-beta-D-GalpNAc	InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12-,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1	alphaFuc(1-2)betaGal(1-3)betaGalNAc		chebi:84728		pmid	17087964;	;formula	C20H35NO15
chebi:126560				LSM-38124		KBGVHZBKJITMSF-DYCPSGBQSA-N	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21-,22-,23-/m0/s1	C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C)OC	473.563		chebi:24995		lincs	LSM-38124;	;formula	C25H35N3O6
chebi:26831				N,N''-sulfonyldiurea		NRCPVGIMMWPWGT-UHFFFAOYSA-N	N,N''-sulfonyldiurea	InChI=1S/C2H6N4O4S/c3-1(7)5-11(9,10)6-2(4)8/h(H3,3,5,7)(H3,4,6,8)	NC(=O)NS(=O)(=O)NC(N)=O	Sulfonylurea	C2H6N4O4S	N,N''-Sulfonylbisurea	sulfonylurea	182.15960				cas	35507-37-0;	;formula	C2H6N4O4S
chebi:18262		chebi:14187	chebi:23863		dodecanoate		duodecyclate	duodecylate	undecane-1-carboxylate	CH3-[CH2]10-COO(-)	laurate	dodecoate	POULHZVOKOAJMA-UHFFFAOYSA-M	199.310	laurostearate	InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1	vulvate	dodecylate	C12H23O2	C(CCCCCCCC)CCC([O-])=O	dodecanoate	C12 fatty acid anion	1-undecanecarboxylate	n-dodecanoate		chebi:59558	chebi:58954	chebi:78119		kegg	C02679;	;formula	C12H23O2;	;gmelin	333430;	;beilstein	3588839;	;reaxys	3588839;	;metacyc	DODECANOATE
chebi:119627				LSM-31073		InChI=1S/C31H33N3O6/c1-20-16-34(21(2)18-35)31(37)25-13-23(10-9-22-7-5-4-6-8-22)15-32-29(25)40-28(20)17-33(3)30(36)24-11-12-26-27(14-24)39-19-38-26/h4-15,20-21,28,35H,16-19H2,1-3H3/t20-,21-,28-/m0/s1	LVQXARYEWHFWNX-CZBREUMFSA-N	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC4=C(C=C3)OCO4)C=CC5=CC=CC=C5)[C@@H](C)CO	C31H33N3O6	543.611				lincs	LSM-31073;	;formula	C31H33N3O6
chebi:31746				kainic acid		digenic acid	Kainic acid	(2S-(2alpha,3beta,4beta))-2-carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic acid	Kainsaeure	Helminal	C10H15NO4	VLSMHEGGTFMBBZ-OOZYFLPDSA-N	CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O	alpha- Kainic acid	acide kainique	kainic acid	Digenin	InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1	alpha-Kainic acid	acido kainico	acidum kainicum	L-alpha-kainic acid	(3S,4R)-3-(carboxymethyl)-4-(prop-1-en-2-yl)-L-proline	Digensaeure	213.23040		chebi:83822	chebi:35692		cas	487-79-6;	;pdbechem	KAI;	;kegg	C12819;	;formula	C10H15NO4;	;beilstein	86660;	;patent	GB795750	US2902492	US2954384
chebi:99812				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyl-1-triazolyl)ethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide		C1C[C@@H]([C@H](O[C@H]1CCN2C=C(N=N2)C3=CC=CC=C3)CO)NC(=O)CC4=CC=CC=N4	InChI=1S/C23H27N5O3/c29-16-22-20(25-23(30)14-18-8-4-5-12-24-18)10-9-19(31-22)11-13-28-15-21(26-27-28)17-6-2-1-3-7-17/h1-8,12,15,19-20,22,29H,9-11,13-14,16H2,(H,25,30)/t19-,20+,22-/m1/s1	421.493	C23H27N5O3	HKZRXKNGDCOEMV-RZUBCFFCSA-N				lincs	LSM-11191;	;formula	C23H27N5O3
chebi:4888		chebi:250452		ethotoin		C11H12N2O2	3-ethyl-5-phenylhydantoin	SZQIFWWUIBRPBZ-UHFFFAOYSA-N	etotoina	3-ethyl-5-phenylimidazolidine-2,4-dione	CCN1C(=O)NC(C1=O)c1ccccc1	3-ethyl-5-phenyl-2,4-imidazolidinedione	ethotoinum	Ethotoin	3-Ethyl-5-phenyl-imidazolidine-2,4-dione	InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)	1-ethyl-2,5-dioxo-4-phenylimidazolidine	(+-)-3-ethyl-5-phenylhydantoin	ethotoin	204.22520	3-ethyl-5-phenylimidazolidin-2,4-dione	ethotoine				wikipedia	Ethotoin;	;lincs	LSM-1440;	;kegg	C07839	D00708;	;hmdb	HMDB14892;	;formula	C11H12N2O2	204.22520;	;drugbank	DB00754;	;cas	86-35-1;	;patent	US2793157;	;reaxys	188272;	;pmid	13553007	6105055	6145119	1350205
chebi:102261				2-[(2R,5S,6R)-5-[[(cyclohexylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(2-methoxyethyl)acetamide		371.472	LJTZBZLXVQJQJX-PMPSAXMXSA-N	C18H33N3O5	InChI=1S/C18H33N3O5/c1-25-10-9-19-17(23)11-14-7-8-15(16(12-22)26-14)21-18(24)20-13-5-3-2-4-6-13/h13-16,22H,2-12H2,1H3,(H,19,23)(H2,20,21,24)/t14-,15+,16+/m1/s1	COCCNC(=O)C[C@H]1CC[C@@H]([C@@H](O1)CO)NC(=O)NC2CCCCC2				lincs	LSM-13615;	;formula	C18H33N3O5
chebi:123592				1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]-3-propan-2-ylurea		InChI=1S/C17H31N3O4/c1-12(2)18-17(23)19-14-7-6-13(24-15(14)11-21)10-16(22)20-8-4-3-5-9-20/h12-15,21H,3-11H2,1-2H3,(H2,18,19,23)/t13-,14-,15-/m1/s1	341.446	CC(C)NC(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CC(=O)N2CCCCC2	C17H31N3O4	GTWYPIFYOHIWKX-RBSFLKMASA-N				lincs	LSM-35034;	;formula	C17H31N3O4
chebi:86235				ferrous carbonate		iron(2+) carbonate	CFeO3	Iron II carbonate	InChI=1S/CH2O3.Fe/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2	RAQDACVRFCEPDA-UHFFFAOYSA-L	siderite	iron(II) carbonate	115.85400	Ferrous monocarbonate	[Fe++].[O-]C([O-])=O	Iron carbonate				cas	563-71-3;	;wikipedia	Siderite;	;pmid	25898127	25406864	24790539	22865064;	;formula	CFeO3;	;reaxys	16513103	13192773
chebi:93324				5-[[4-(4-acetylphenyl)-1-piperazinyl]sulfonyl]-3,3-dichloro-1H-indol-2-one		MUSVVOMAOFJUNY-UHFFFAOYSA-N	468.355	C20H19Cl2N3O4S	CC(=O)C1=CC=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C4(Cl)Cl	InChI=1S/C20H19Cl2N3O4S/c1-13(26)14-2-4-15(5-3-14)24-8-10-25(11-9-24)30(28,29)16-6-7-18-17(12-16)20(21,22)19(27)23-18/h2-7,12H,8-11H2,1H3,(H,23,27)		chebi:76224		lincs	LSM-3684;	;formula	C20H19Cl2N3O4S
chebi:108687				N-[(2R,3S)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide		C31H41FN4O5	568.681	KWOBPQGHYDHVIO-CZBREUMFSA-N	InChI=1S/C31H41FN4O5/c1-20-17-36(21(2)19-37)29(38)16-23-15-26(33-30(39)22-7-5-4-6-8-22)13-14-27(23)41-28(20)18-35(3)31(40)34-25-11-9-24(32)10-12-25/h9-15,20-22,28,37H,4-8,16-19H2,1-3H3,(H,33,39)(H,34,40)/t20-,21-,28-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO				lincs	LSM-20086;	;formula	C31H41FN4O5
chebi:83550				1,2-ditetradecanoyl-sn-glycerol-3-phosphate(2-)		ditetradecanoylphosphatidate	590.77020	dimyristoylphosphatidate	1,2-ditetradecanoyl-sn-glycero-3-phosphate	CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC	C31H59O8P	OZSITQMWYBNPMW-GDLZYMKVSA-L	InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/p-2/t29-/m1/s1	(2R)-2,3-bis(tetradecanoyloxy)propyl phosphate		chebi:64863		metacyc	CPD0-1425;	;formula	C31H59O8P
chebi:91565				(8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,8a,9-tetrahydrobenzofuro[6,5-f][1,3]benzodioxol-8-one		C29H32O13	588.558	InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(32)25(33)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(30)8-37-28(22)26)12-4-18(34-2)23(31)19(5-12)35-3/h4-7,11,20-22,24-29,31-33H,8-10H2,1-3H3/t11?,20?,21-,22-,24?,25?,26?,27?,28?,29?/m1/s1	SYKHAYBRYKMZLP-LTGYLHEKSA-N	CC1OCC2C(O1)C(C(C(O2)OC3C4[C@@H]([C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)C(=O)CO4)O)O				lincs	LSM-1363;	;formula	C29H32O13
chebi:44906				1-[2-(8-carbamoylmethyl-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-11-yl)-2-hydroxyethyl]pyrrolidine-2-\{N-[1-(1-carbamoyl-2-methylpropylcarbamoyl)-2-methylbutyl]\}carboxamide		NTXPPIBCRQQDJL-DNNFQJJYSA-N	1-{(2S)-2-[(8S,11S)-8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl}-L-prolyl-L-isoleucyl-L-valinamide	InChI=1S/C34H53N7O8/c1-5-20(4)30(34(48)39-29(19(2)3)31(36)45)40-33(47)25-8-6-14-41(25)18-26(42)23-16-21-10-12-22(13-11-21)49-15-7-9-28(44)37-24(17-27(35)43)32(46)38-23/h10-13,19-20,23-26,29-30,42H,5-9,14-18H2,1-4H3,(H2,35,43)(H2,36,45)(H,37,44)(H,38,46)(H,39,48)(H,40,47)/t20-,23-,24-,25-,26-,29-,30-/m0/s1	[H]O[C@@]([H])(C([H])([H])N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])Oc2c([H])c([H])c(c([H])c2[H])C1([H])[H])C([H])([H])C(=O)N([H])[H]	1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YL)-2-HYDROXY-ETHYL] -PYRROLIDINE-2-CARBOXYLIC ACID [1-(1-CARBAMOYL-2-METHYL-PROPYLCARBAMOYL) -2-METHYL-BUTYL]-AMIDE	C34H53N7O8	687.82700		chebi:47923		pdbechem	PI1;	;formula	C34H53N7O8
chebi:47964				aurone		222.23870	C15H10O2	OMUOMODZGKSORV-UVTDQMKNSA-N	InChI=1S/C15H10O2/c16-15-12-8-4-5-9-13(12)17-14(15)10-11-6-2-1-3-7-11/h1-10H/b14-10-	O=C1c2ccccc2O\\C1=C/c1ccccc1	(2Z)-2-benzylidene-1-benzofuran-3(2H)-one		chebi:3992		wikipedia	Aurone;	;formula	C15H10O2
chebi:104017				N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(2-pyrimidinyl)ethane-1,2-diamine		GULNIHOSWFYMRN-UHFFFAOYSA-N	InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3	286.373	C16H22N4O	CN(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CC=N2		chebi:51683		lincs	LSM-15371;	;formula	C16H22N4O
chebi:99424				N-[(1S,3R,4aR,9aS)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C23H30N2O5/c26-12-20-23-18(9-16(29-20)10-21(27)24-11-14-3-4-14)17-8-15(5-6-19(17)30-23)25-22(28)7-13-1-2-13/h5-6,8,13-14,16,18,20,23,26H,1-4,7,9-12H2,(H,24,27)(H,25,28)/t16-,18-,20+,23+/m1/s1	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5CC5	C23H30N2O5	WARQVQDGSWZACN-DUCQWWKISA-N	414.496				lincs	LSM-10803;	;formula	C23H30N2O5
chebi:58211				dolichyl beta-D-mannosyl phosphate(1-)		C26H46O9P(C5H8)n	alpha-{4-[hydroxy(beta-D-mannopyranosyloxy)(phosphinato)oxy]-2-methylbutyl}-omega-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]poly[(2Z)-2-methylbut-2-ene-1,4-diyl]	dolichyl beta-D-mannosyl phosphate				formula	C26H46O9P(C5H8)n
chebi:113671				N-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO	C28H43N3O4	InChI=1S/C28H43N3O4/c1-19-15-31(20(2)18-32)27(33)14-23-13-24(29-28(34)22-7-5-4-6-8-22)11-12-25(23)35-26(19)17-30(3)16-21-9-10-21/h11-13,19-22,26,32H,4-10,14-18H2,1-3H3,(H,29,34)/t19-,20+,26+/m0/s1	485.660	OICFVEIUUNSOQD-OUDXUNEISA-N				lincs	LSM-25103;	;formula	C28H43N3O4
chebi:32624				D-leucinium		D-leucinium	CC(C)C[C@@H]([NH3+])C(O)=O	C6H14NO2	D-leucine cation	132.18090	(1R)-1-carboxy-3-methylbutan-1-aminium	InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t5-/m1/s1	ROHFNLRQFUQHCH-RXMQYKEDSA-O		chebi:32628		gmelin	363610;	;formula	C6H14NO2
chebi:77239				1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate		1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphate	(2R)-1-(phosphonooxy)-3-(stearoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	InChI=1S/C41H73O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/b13-11-,19-17-,24-22-,30-28-/t39-/m1/s1	724.98730	(2R)-1-(phosphonooxy)-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	C41H73O8P	AXJKOPKPNZMCIN-GSEBOFAUSA-N	PA(18:0/20:4(5Z,8Z,11Z,14Z))	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphate	PA(18:0/20:4)		chebi:75112		formula	C41H73O8P;	;lipid_maps_instance	LMGP10010024
chebi:112613				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3CC3)[C@@H](C)CO	InChI=1S/C20H33N5O4/c1-14-10-24(15(2)12-26)19(27)5-4-8-25-17(9-21-22-25)13-29-18(14)11-23(3)20(28)16-6-7-16/h9,14-16,18,26H,4-8,10-13H2,1-3H3/t14-,15-,18+/m0/s1	C20H33N5O4	WXHQIOUFBAEATF-RLFYNMQTSA-N	407.508		chebi:24995		lincs	LSM-24023;	;formula	C20H33N5O4
chebi:50122				rosiglitazone		YASAKCUCGLMORW-UHFFFAOYSA-N	357.42700	rosiglitazone	InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)	5-((4-(2-(methyl-2-pyridinylamino)ethoxy)phenyl)methyl)-2,4-thiazolidinedione	CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1	BRL-49653	C18H19N3O3S	5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione	rosiglitazonum	rosiglitazona				wikipedia	Rosiglitazone;	;cas	122320-73-4;	;lincs	LSM-1949;	;formula	C18H19N3O3S;	;patent	EP306228	US5002953;	;beilstein	7082202;	;drugbank	DB00412
chebi:53583				poly[N-2-(hydroxypropyl) methacrylamide] macromolecule		poly(N-2-(hydroxypropyl)methacrylamide)	poly[N-2-(hydroxypropyl) methacrylamide]	poly(N-(2-hydroxypropyl)-2-methylacrylamide)	(C7H13NO2)n	N-(2-Hydroxypropyl)methacrylamide polymer	Duxon	poly(N-2-(hydroxypropyl) methacrylamide)	poly[N-2-(hydroxypropyl)methacrylamide]	poly{1-[(2-hydroxypropyl)carbamoyl]-1-methylethylene}				cas	40704-75-4;	;formula	(C7H13NO2)n
chebi:130879				1-[(2S,3R)-2-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-phenylethanone		C28H30N2O3	COC1=CC=CC=C1CN2[C@@H]([C@H](C23CN(C3)C(=O)CC4=CC=CC=C4)C5=CC=CC=C5)CO	442.550	GFMCJIGILYDRQM-SHQCIBLASA-N	InChI=1S/C28H30N2O3/c1-33-25-15-9-8-14-23(25)17-30-24(18-31)27(22-12-6-3-7-13-22)28(30)19-29(20-28)26(32)16-21-10-4-2-5-11-21/h2-15,24,27,31H,16-20H2,1H3/t24-,27-/m1/s1				lincs	LSM-42428;	;formula	C28H30N2O3
chebi:495056				gamma-cyclodextrin		cyclooctaamylose	gamma-CD	1297.12480	C48H80O40	gamma-cyclodextrin	GDSRMADSINPKSL-HSEONFRVSA-N	OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O	cyclomaltooctaose	InChI=1S/C48H80O40/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-72H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m1/s1				beilstein	78740;	;cas	17465-86-0;	;pmid	17234420;	;formula	C48H80O40
chebi:46424				5-\{[(2-amino-9H-purin-6-yl)oxy]methyl\}pyrrolidin-2-one		C10H12N6O2	248.24152	5-{[(2-amino-9H-purin-6-yl)oxy]methyl}-2-pyrrolidinone	(5R)-5-{[(2-amino-9H-purin-6-yl)oxy]methyl}pyrrolidin-2-one		chebi:74223		pdbechem	UN4;	;formula	C10H12N6O2
chebi:77057				(S)-closantel		N-{5-chloro-4-[(S)-(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide	Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O	InChI=1S/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)/t17-/m0/s1	663.07400	C22H14Cl2I2N2O2	JMPFSEBWVLAJKM-KRWDZBQOSA-N		chebi:77054		formula	C22H14Cl2I2N2O2
chebi:93668				LSM-4144		427.474	C18H25N3O7S	CC(C)CN1CCN(CC1)C(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]	InChI=1S/C18H25N3O7S/c1-13(2)11-19-6-8-20(9-7-19)17(22)12-28-18(23)14-4-5-16(29(3,26)27)15(10-14)21(24)25/h4-5,10,13H,6-9,11-12H2,1-3H3	UQEANGJNYLXOQG-UHFFFAOYSA-N		chebi:25553		lincs	LSM-4144;	;formula	C18H25N3O7S
chebi:95855				N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide		464.558	C26H32N4O4	YBQMRNJYNXSOKR-PWHSHALESA-N	InChI=1S/C26H32N4O4/c1-17(2)8-9-20-11-22-24(28-12-20)34-23(18(3)14-30(26(22)33)19(4)16-31)15-29(5)25(32)21-7-6-10-27-13-21/h6-7,10-13,17-19,23,31H,14-16H2,1-5H3/t18-,19-,23+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)C)O[C@H]1CN(C)C(=O)C3=CN=CC=C3)[C@H](C)CO		chebi:25529		lincs	LSM-7234;	;formula	C26H32N4O4
chebi:129246				[(1S)-1'-(cyclopropylmethyl)-7-methoxy-9-methyl-2-(phenylmethyl)-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		C27H33N3O2	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)CC5CC5)CC6=CC=CC=C6)CO	InChI=1S/C27H33N3O2/c1-28-23-12-21(32-2)10-11-22(23)25-26(28)24(15-31)30(14-19-6-4-3-5-7-19)18-27(25)16-29(17-27)13-20-8-9-20/h3-7,10-12,20,24,31H,8-9,13-18H2,1-2H3/t24-/m1/s1	431.571	LWLKJGUACUOZJJ-XMMPIXPASA-N				lincs	LSM-40797;	;formula	C27H33N3O2
chebi:98384				2-[(3R,6aR,8S,10aR)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-benzylpiperidin-1-yl)ethanone		SAJFZBDCMOWFNB-PTJMHOJZSA-N	InChI=1S/C29H37FN2O6S/c30-25-8-4-5-9-28(25)39(35,36)32-18-23(33)19-37-20-27-26(32)11-10-24(38-27)17-29(34)31-14-12-22(13-15-31)16-21-6-2-1-3-7-21/h1-9,22-24,26-27,33H,10-20H2/t23-,24+,26-,27+/m1/s1	560.679	C1C[C@@H]2[C@H](COC[C@@H](CN2S(=O)(=O)C3=CC=CC=C3F)O)O[C@@H]1CC(=O)N4CCC(CC4)CC5=CC=CC=C5	C29H37FN2O6S				lincs	LSM-9763;	;formula	C29H37FN2O6S
chebi:9962				Vernoflexuoside		Vernoflexuoside	InChI=1S/C21H28O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11-,12-,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1	408.443	OIOLZODVFMMERF-GHSWTDDMSA-N	C21H28O8	OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@H]([C@H]4OC(=O)C(=C)[C@@H]4CCC3=C)C2=C)[C@H](O)[C@@H](O)[C@@H]1O		chebi:37667		cas	57576-33-7;	;kegg	C09579;	;knapsack	C00003387;	;formula	C21H28O8
chebi:99322				1-[(5R,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea		InChI=1S/C26H33FN4O5/c1-16-13-31(18(3)32)17(2)15-36-23-12-21(29-26(34)28-20-8-6-7-19(27)11-20)9-10-22(23)25(33)30(4)14-24(16)35-5/h6-12,16-17,24H,13-15H2,1-5H3,(H2,28,29,34)/t16-,17-,24+/m1/s1	MGTDWSJKTZULMI-OJLQRUNKSA-N	C26H33FN4O5	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	500.563		chebi:24995		lincs	LSM-10701;	;formula	C26H33FN4O5
chebi:15835		chebi:18995	chebi:11229	chebi:13731	chebi:2466		1-acylglycerone 3-phosphate		1-Acyl-glycerone 3-phosphate	Acylglycerone phosphate	Dihydroxyacetone phosphate acyl ester	1-acylglycerone 3-phosphates	C4H6O7PR	OP(O)(=O)OCC(=O)COC([*])=O		chebi:22231		kegg	C03372;	;formula	C4H6O7PR
chebi:84273				(2,3-diphenylcyclopropyl)methyl phenyl sulfoxide		332.45900	1,1'-{3-[(phenylsulfinyl)methyl]cyclopropane-1,2-diyl}dibenzene	InChI=1S/C22H20OS/c23-24(19-14-8-3-9-15-19)16-20-21(17-10-4-1-5-11-17)22(20)18-12-6-2-7-13-18/h1-15,20-22H,16H2	C22H20OS	MVULGCSHGFLUBH-UHFFFAOYSA-N	(2,3-diphenylcyclopropyl)methyl phenyl sulfoxide	O=S(CC1C(C1c1ccccc1)c1ccccc1)c1ccccc1				reaxys	4259382;	;formula	C22H20OS;	;pmid	25518943
chebi:123634				N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C28H44F3N3O5	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	InChI=1S/C28H44F3N3O5/c1-19-16-34(20(2)18-35)27(37)23-15-22(32(4)5)10-11-24(23)39-21(3)9-7-8-14-38-25(19)17-33(6)26(36)12-13-28(29,30)31/h10-11,15,19-21,25,35H,7-9,12-14,16-18H2,1-6H3/t19-,20+,21-,25-/m0/s1	IUWUHICBQVKRRR-PDFGSZSQSA-N	559.662		chebi:24995		lincs	LSM-35076;	;formula	C28H44F3N3O5
chebi:55552		chebi:530609		thymidine 3'-monophosphate		Cc1cn([C@H]2C[C@H](OP(O)(O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O	322.20850	3'-thymidylic acid	XXYIANZGUOSQHY-XLPZGREQSA-N	C10H15N2O8P	InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1		chebi:36994		beilstein	47535;	;pmid	4289844	12655113	191256	7938470	7766803	8073109;	;formula	C10H15N2O8P;	;reaxys	47535
chebi:58969				6-hydroxytrimethoprim		InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19)	6-hydroxy trimethoprim	2,4-diamino-5-(3,4,5-trimethoxybenzyl)-6-hydroxypyrimidine	2,6-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-4-ol	C14H18N4O4	FYJKTYLNKCUCLP-UHFFFAOYSA-N	COc1cc(Cc2c(N)nc(N)nc2O)cc(OC)c1OC	306.31710	6-hydroxy TMP	2,4-diamino-6-hydroxy-5-(3,4,5-trimethoxybenzyl)pyrimidine				beilstein	762092;	;pmid	3377143;	;formula	C14H18N4O4;	;reaxys	762092
chebi:16728		chebi:17487	chebi:1570	chebi:19437	chebi:989	chebi:984	chebi:20100	chebi:11499	chebi:19443	chebi:11844		2-acyl-sn-glycero-3-phosphocholine(1+)		2-Acylglycero-3-phosphocholine	C[N+](C)(C)CCOP(O)(=O)OC[C@@H](CO)OC([*])=O	l-alpha-lysophosphatidylcholine	3-Lysolecithin	1-Lysolecithin	285.23140	2-acyl-sn-glycero-3-phosphocholines	C9H20NO7PR	2-Acyl-sn-glycero-3-phosphocholine	LPC	1-Lysophosphatidylcholine		chebi:11502		kegg	C04233;	;pmid	15913955;	;formula	C9H20NO7PR
chebi:60405				Ins-1-P-Cer(d18:0/26:0)		922.30290	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	InChI=1S/C50H100NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(53)51-42(43(52)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)41-61-63(59,60)62-50-48(57)46(55)45(54)47(56)49(50)58/h42-43,45-50,52,54-58H,3-41H2,1-2H3,(H,51,53)(H,59,60)/t42-,43+,45-,46-,47+,48+,49+,50-/m0/s1	inositol-P-ceramide A (18:0/26:0)	(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl 1D-myo-inositol hydrogen phosphate	IPC-1 (C26)	IPC-A (C26)	C50H100NO11P	(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate	ORSGBBKDFSRJSQ-PCIXLOPBSA-N	inositol-P-ceramide A (C26)		chebi:60245		pmid	18296751	9368039;	;formula	C50H100NO11P
chebi:65877				Eunicea sesquiterpenoid 7		WNLDPFSWPBREOU-SURQFZOFSA-N	CC(=O)[C@@H]1CCC(=C)C(=O)CC\\C(C)=C\\[C@@H]1OC(=O)\\C=C\\C(C)(C)O	348.43330	InChI=1S/C20H28O5/c1-13-6-9-17(22)14(2)7-8-16(15(3)21)18(12-13)25-19(23)10-11-20(4,5)24/h10-12,16,18,24H,2,6-9H2,1,3-5H3/b11-10+,13-12+/t16-,18-/m0/s1	(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl (2E)-4-hydroxy-4-methylpent-2-enoate	C20H28O5		chebi:33308	chebi:3992	chebi:26878		pmid	16180813;	;formula	C20H28O5;	;reaxys	15769483
chebi:73433				Asp-Leu-Thr-Asp		YQKYLDVPCOGIRB-SEKJGCFDSA-N	L-alpha-aspartyl-L-leucyl-L-threonyl-L-aspartic acid	C18H30N4O10	DLTD	CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(O)=O	D-L-T-D	L-Asp-L-Leu-L-Thr-L-Asp	462.45160	InChI=1S/C18H30N4O10/c1-7(2)4-10(20-15(28)9(19)5-12(24)25)16(29)22-14(8(3)23)17(30)21-11(18(31)32)6-13(26)27/h7-11,14,23H,4-6,19H2,1-3H3,(H,20,28)(H,21,30)(H,22,29)(H,24,25)(H,26,27)(H,31,32)/t8-,9+,10+,11+,14+/m1/s1		chebi:48030		formula	C18H30N4O10
chebi:86372				neutral red base		C.I. Basic Red 5, free base	3-amino-7-dimethylamino-2-methylphenazine	InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3	N(8),N(8),3-trimethylphenazine-2,8-diamine	CN(C)c1ccc2nc3cc(C)c(N)cc3nc2c1	252.31430	GLVRJEJEXGVOMJ-UHFFFAOYSA-N	C15H16N4				cas	366-13-2;	;wikipedia	Neutral_red;	;reaxys	22518;	;formula	C15H16N4
chebi:99071				LSM-10450		C34H39N3O5	InChI=1S/C34H39N3O5/c1-22-17-37(23(2)20-38)33(39)32-31(28-14-7-8-15-29(28)36(32)4)27-13-6-5-11-26(27)21-42-30(22)19-35(3)18-24-10-9-12-25(16-24)34(40)41/h5-16,22-23,30,38H,17-21H2,1-4H3,(H,40,41)/t22-,23-,30-/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)C5=CC=CC=C5N2C)[C@@H](C)CO	LTECXWQWCPQLLD-ZRLASMASSA-N	569.692		chebi:46867		lincs	LSM-10450;	;formula	C34H39N3O5
chebi:104433				N-[(4S,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		459.622	InChI=1S/C26H41N3O4/c1-18-14-29(15-21-9-7-6-8-10-21)19(2)17-33-24-12-11-22(27-20(3)30)13-23(24)26(31)28(4)16-25(18)32-5/h11-13,18-19,21,25H,6-10,14-17H2,1-5H3,(H,27,30)/t18-,19+,25-/m1/s1	C26H41N3O4	YEIJZPFIQUPCSE-HHJKRLRDSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3		chebi:24995		lincs	LSM-15797;	;formula	C26H41N3O4
chebi:94640				(1R,4S,5S,6S)-4-amino-2,2-dioxo-2$l^\{6\}-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid		InChI=1S/C7H9NO6S/c8-7(6(11)12)1-15(13,14)4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/t2-,3-,4+,7+/m1/s1	C7H9NO6S	235.216	AVDUGNCTZRCAHH-MDASVERJSA-N	C1[C@]([C@@H]2[C@H]([C@@H]2S1(=O)=O)C(=O)O)(C(=O)O)N		chebi:15705		lincs	LSM-5605;	;formula	C7H9NO6S
chebi:58963				procion orange MX-2R		CN(c1ccc2c(O)c(N=Nc3ccc4c(cccc4c3S(O)(=O)=O)S(O)(=O)=O)c(cc2c1)S(O)(=O)=O)c1nc(Cl)nc(Cl)n1	2-({6-[(4,6-dichloro-1,3,5-triazin-2-yl)(methyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl}diazenyl)naphthalene-1,5-disulfonic acid	C24H16Cl2N6O10S3	715.51900	Procion Orange MX2R	2-(6-(4,6-dichloro-s-triazinyl)methylamino-1-hydroxy-3-sulfonaphthylazo)-1,5-naphthalenedisulfonic acid	XBOVMYYXPJSURC-UHFFFAOYSA-N	InChI=1S/C24H16Cl2N6O10S3/c1-32(24-28-22(25)27-23(26)29-24)12-5-6-13-11(9-12)10-18(44(37,38)39)19(20(13)33)31-30-16-8-7-14-15(21(16)45(40,41)42)3-2-4-17(14)43(34,35)36/h2-10,33H,1H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)				beilstein	8746515;	;cas	73816-75-8;	;reaxys	8746515;	;formula	C24H16Cl2N6O10S3;	;pmid	9819302
chebi:122605				1-(3,5-dimethyl-4-isoxazolyl)-3-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		473.566	InChI=1S/C24H35N5O5/c1-14-11-28(5)15(2)13-33-20-9-8-18(10-19(20)23(30)29(6)12-21(14)32-7)25-24(31)26-22-16(3)27-34-17(22)4/h8-10,14-15,21H,11-13H2,1-7H3,(H2,25,26,31)/t14-,15-,21-/m0/s1	C24H35N5O5	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)C	TWDPSDBESUIWDD-GXZWQRSESA-N		chebi:24995		lincs	LSM-34048;	;formula	C24H35N5O5
chebi:39461				(-)-isopilocarpine		208.25702	QCHFTSOMWOSFHM-SCZZXKLOSA-N	InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10+/m1/s1	(3S,4S)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one	CC[C@H]1[C@@H](COC1=O)Cc1cncn1C	C11H16N2O2		chebi:39459		beilstein	86189;	;formula	C11H16N2O2
chebi:117423				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		441.478	InChI=1S/C23H27N3O6/c1-30-13-22(29)26-14-5-6-19-17(8-14)18-9-16(31-20(12-27)23(18)32-19)10-21(28)25-11-15-4-2-3-7-24-15/h2-8,16,18,20,23,27H,9-13H2,1H3,(H,25,28)(H,26,29)/t16-,18-,20-,23+/m1/s1	C23H27N3O6	CLWRRFDHWRUPJJ-WVVHNUNQSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=N4				lincs	LSM-28872;	;formula	C23H27N3O6
chebi:9912				Usaramine		351.395	Mucronatine	Usaramine	C\\C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23	C18H25NO6	InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-/m1/s1	BCJMNZRQJAVDLD-FXGRWVCYSA-N		chebi:25106		cas	15503-87-4;	;kegg	C10413;	;knapsack	C00002127;	;formula	C18H25NO6
chebi:105136				3-(4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-2-propenamide		C15H13FN2O2	InChI=1S/C15H13FN2O2/c1-20-15-9-7-13(10-17-15)18-14(19)8-4-11-2-5-12(16)6-3-11/h2-10H,1H3,(H,18,19)	COC1=NC=C(C=C1)NC(=O)C=CC2=CC=C(C=C2)F	UTOMCTTWLQIFBA-UHFFFAOYSA-N	272.275		chebi:23247		lincs	LSM-16499;	;formula	C15H13FN2O2
chebi:133096				chavicol hydrogen sulfate		p-allylphenyl hydrogen sulfate	KFDHKOFCRYUXLA-UHFFFAOYSA-N	214.240	C=1C(=CC=C(C1)OS(O)(=O)=O)CC=C	p-allylphenyl sulfate	4-allylphenol sulfate	C9H10O4S	4-(prop-2-en-1-yl)phenyl hydrogen sulfate	4-allylphenyl hydrogen sulfate	chavicol sulfate	InChI=1S/C9H10O4S/c1-2-3-8-4-6-9(7-5-8)13-14(10,11)12/h2,4-7H,1,3H2,(H,10,11,12)		chebi:37919		formula	C9H10O4S
chebi:110553				1-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		C28H40N4O4	InChI=1S/C28H40N4O4/c1-6-14-29-28(34)30-23-12-13-24-25(15-23)36-19-21(3)32(17-22-10-8-7-9-11-22)16-20(2)26(35-5)18-31(4)27(24)33/h7-13,15,20-21,26H,6,14,16-19H2,1-5H3,(H2,29,30,34)/t20-,21+,26+/m1/s1	KXFHRBKAIONQAO-SWYRRKHMSA-N	496.643	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=C3)C)OC)C		chebi:24995		lincs	LSM-21998;	;formula	C28H40N4O4
chebi:62504				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp		InChI=1S/C40H68N2O31/c1-9(49)41-17-22(54)30(69-38-27(59)24(56)19(51)11(3-43)64-38)15(7-47)67-36(17)72-33-20(52)12(4-44)65-39(28(33)60)70-31-16(8-48)68-37(18(23(31)55)42-10(2)50)73-34-21(53)13(5-45)66-40(29(34)61)71-32-14(6-46)63-35(62)26(58)25(32)57/h11-40,43-48,51-62H,3-8H2,1-2H3,(H,41,49)(H,42,50)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24+,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35?,36+,37+,38+,39+,40+/m1/s1	Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc	1072.96270	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose	UTVHXMGRNOOVTB-IXBJWXGWSA-N	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc	(Gal)3 (Glc)1 (GlcNAc)2	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H]1O	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	para-Lacto-N-neohexaose	C40H68N2O31				patent	WO2009060073	US2010233198;	;kegg	G06069;	;pmid	12091107	11207444	885859	15158661	6208947;	;formula	C40H68N2O31;	;reaxys	8609229
chebi:120564				N-[[2-(diethylamino)ethylamino]-sulfanylidenemethyl]-3-(4-methoxyphenyl)-1-phenyl-4-pyrazolecarboxamide		JMWYNZLUZZSLNI-UHFFFAOYSA-N	CCN(CC)CCNC(=S)NC(=O)C1=CN(N=C1C2=CC=C(C=C2)OC)C3=CC=CC=C3	InChI=1S/C24H29N5O2S/c1-4-28(5-2)16-15-25-24(32)26-23(30)21-17-29(19-9-7-6-8-10-19)27-22(21)18-11-13-20(31-3)14-12-18/h6-14,17H,4-5,15-16H2,1-3H3,(H2,25,26,30,32)	451.586	C24H29N5O2S				lincs	LSM-32007;	;formula	C24H29N5O2S
chebi:82921				1,2-dioctadecanoyl-sn-glycerol-3-phosphate(2-)		(2R)-2,3-bis(octadecanoyloxy)propyl phosphate	(2R)-2,3-bis(stearoyloxy)propyl phosphate	1,2-dioctadecanoyl-sn-glycero-3-phosphate	C39H75O8P	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC	1,2-distearoyl-sn-glycerol-3-phosphate(2-)	702.98290	InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/p-2/t37-/m1/s1	YFWHNAWEOZTIPI-DIPNUNPCSA-L		chebi:64861		metacyc	CPD0-1423;	;formula	C39H75O8P;	;pmid	20231281
chebi:16327		chebi:1261	chebi:19757	chebi:11646		2-oxosuccinamic acid		C4H5NO4	NC(=O)CC(=O)C(O)=O	2-Oxosuccinamate	2-oxosuccinamic acid	InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)	ONGPAWNLFDCRJE-UHFFFAOYSA-N	2-Oxosuccinamic acid	Oxaloacetamid	4-amino-2,4-dioxobutanoic acid	gamma-Aminooxaloacetate	131.08684		chebi:25754	chebi:35735		kegg	C02362;	;pmid	186027;	;formula	C4H5NO4
chebi:5414				glucoputranjivin(1-)		C10H18NO9S2	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/C(C)C	2-methylethylglucosinolate	WGIQZGDVCQDPTG-WUBUQRIPSA-M	propan-2-ylglucosinolate	isopropylglucosinolate	360.384	InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/p-1/b11-9-/t5-,6-,7+,8-,10+/m1/s1	Glucoputranjivin	1-S-[(1Z)-2-methyl-N-(sulfonatooxy)propanimidoyl]-1-thio-beta-D-glucopyranose		chebi:36445		cas	18432-16-1;	;kegg	C08418;	;reaxys	3706093;	;formula	C10H18NO9S2
chebi:128655				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		InChI=1S/C35H40N4O6/c1-22-16-39(23(2)20-40)35(42)28-15-26(36-34(41)14-25-18-38(4)29-8-6-5-7-27(25)29)10-12-30(28)45-33(22)19-37(3)17-24-9-11-31-32(13-24)44-21-43-31/h5-13,15,18,22-23,33,40H,14,16-17,19-21H2,1-4H3,(H,36,41)/t22-,23+,33-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)CC5=CC6=C(C=C5)OCO6)[C@H](C)CO	612.717	C35H40N4O6	JVQYZDSRPVTFBX-KVSUUNMHSA-N				lincs	LSM-40209;	;formula	C35H40N4O6
chebi:93440				LSM-3844		CC1(C2=C(C[C@H]3N1C(=O)N(C3=O)CC4=CC=CC=C4OC)C5=CC=CC=C5N2)C	389.448	WHJOFSJBUCQZAT-GOSISDBHSA-N	InChI=1S/C23H23N3O3/c1-23(2)20-16(15-9-5-6-10-17(15)24-20)12-18-21(27)25(22(28)26(18)23)13-14-8-4-7-11-19(14)29-3/h4-11,18,24H,12-13H2,1-3H3/t18-/m1/s1	C23H23N3O3				lincs	LSM-3844;	;formula	C23H23N3O3
chebi:105747				4-methoxy-N-[2-[(4-nitrophenyl)methylthio]-4-oxo-3-quinazolinyl]benzamide		LNHHUUBVHBPJRG-UHFFFAOYSA-N	462.480	InChI=1S/C23H18N4O5S/c1-32-18-12-8-16(9-13-18)21(28)25-26-22(29)19-4-2-3-5-20(19)24-23(26)33-14-15-6-10-17(11-7-15)27(30)31/h2-13H,14H2,1H3,(H,25,28)	COC1=CC=C(C=C1)C(=O)NN2C(=O)C3=CC=CC=C3N=C2SCC4=CC=C(C=C4)[N+](=O)[O-]	C23H18N4O5S				lincs	LSM-17109;	;formula	C23H18N4O5S
chebi:113066				LSM-24476		XCPQKGPAGJNOBL-UHFFFAOYSA-N	524.589	InChI=1S/C30H24N2O5S/c1-36-24-12-5-4-11-22(24)28-23-14-13-19-8-2-3-10-21(19)27(23)31-30-32(28)29(35)25(38-30)16-18-7-6-9-20(15-18)37-17-26(33)34/h2-12,15-16,28H,13-14,17H2,1H3,(H,33,34)	C30H24N2O5S	COC1=CC=CC=C1C2C3=C(C4=CC=CC=C4CC3)N=C5N2C(=O)C(=CC6=CC(=CC=C6)OCC(=O)O)S5		chebi:25384		lincs	LSM-24476;	;formula	C30H24N2O5S
chebi:95785				1-[[(4R,5R)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		572.718	C29H40N4O6S	DYHTZISNAWRTSH-GOHWNWGWSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@@H](C)CO	InChI=1S/C29H40N4O6S/c1-19-16-33(20(2)18-34)40(36,37)27-14-13-24(12-8-11-23-9-6-7-10-23)15-25(27)38-26(19)17-32(5)29(35)30-28-21(3)31-39-22(28)4/h13-15,19-20,23,26,34H,6-7,9-11,16-18H2,1-5H3,(H,30,35)/t19-,20+,26+/m1/s1		chebi:35618		lincs	LSM-7164;	;formula	C29H40N4O6S
chebi:125768				4-[[[(2S,3S)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C31H42N4O6/c1-20-16-35(21(2)19-36)29(37)25-10-7-11-26(33-31(40)32-24-8-5-4-6-9-24)28(25)41-27(20)18-34(3)17-22-12-14-23(15-13-22)30(38)39/h7,10-15,20-21,24,27,36H,4-6,8-9,16-19H2,1-3H3,(H,38,39)(H2,32,33,40)/t20-,21-,27+/m0/s1	DHFYMYKOVLGPGL-NOMHHCBYSA-N	C31H42N4O6	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	566.690		chebi:22723		lincs	LSM-37337;	;formula	C31H42N4O6
chebi:103740				(8R,9S)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C23H35N5O4	445.556	QPXXSBPXMIWUTR-JBYIUTFZSA-N	InChI=1S/C23H35N5O4/c1-17-12-27(18(2)15-29)23(31)5-4-10-28-20(11-24-25-28)16-32-22(17)14-26(3)13-19-6-8-21(30)9-7-19/h6-9,11,17-18,22,29-30H,4-5,10,12-16H2,1-3H3/t17-,18-,22-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)O)[C@H](C)CO		chebi:24995		lincs	LSM-15084;	;formula	C23H35N5O4
chebi:92844				1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea		WMCOYUSJXXCHFH-UHFFFAOYSA-N	C1=CC(=C(C=C1NC(=O)NC2=NN=C(S2)C3=CC=NC=C3)C(F)(F)F)F	C15H9F4N5OS	383.325	InChI=1S/C15H9F4N5OS/c16-11-2-1-9(7-10(11)15(17,18)19)21-13(25)22-14-24-23-12(26-14)8-3-5-20-6-4-8/h1-7H,(H2,21,22,24,25)				lincs	LSM-3070;	;formula	C15H9F4N5OS
chebi:118478				1-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-3-(4-fluorophenyl)urea		311.352	InChI=1S/C15H22FN3O3/c16-10-1-3-11(4-2-10)18-15(21)19-13-6-5-12(7-8-17)22-14(13)9-20/h1-4,12-14,20H,5-9,17H2,(H2,18,19,21)/t12-,13+,14+/m0/s1	C15H22FN3O3	PNFPPQXPTKVRON-BFHYXJOUSA-N	C1C[C@H]([C@H](O[C@@H]1CCN)CO)NC(=O)NC2=CC=C(C=C2)F				lincs	LSM-29927;	;formula	C15H22FN3O3
chebi:84434				5'-GACCCCUG-3' RNA fragment		GpApCpCpCpCpUpG	InChI=1S/C75H96N29O54P7/c76-31-1-6-97(71(118)88-31)62-42(110)49(155-162(129,130)140-15-27-51(44(112)64(148-27)99-8-3-33(78)90-73(99)120)157-164(133,134)142-17-29-53(46(114)66(150-29)101-10-5-35(106)92-75(101)122)153-159(123,124)137-12-24-39(107)40(108)61(145-24)103-21-86-37-57(103)93-69(81)95-59(37)116)25(146-62)13-139-161(127,128)154-50-26(147-63(43(50)111)98-7-2-32(77)89-72(98)119)14-141-163(131,132)156-52-28(149-65(45(52)113)100-9-4-34(79)91-74(100)121)16-143-165(135,136)158-54-30(151-67(47(54)115)102-20-85-36-55(80)83-19-84-56(36)102)18-138-160(125,126)152-48-23(11-105)144-68(41(48)109)104-22-87-38-58(104)94-70(82)96-60(38)117/h1-10,19-30,39-54,61-68,105,107-115H,11-18H2,(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H2,76,88,118)(H2,77,89,119)(H2,78,90,120)(H2,79,91,121)(H2,80,83,84)(H,92,106,122)(H3,81,93,95,116)(H3,82,94,96,117)/t23-,24-,25-,26-,27-,28-,29-,30-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1	C75H96N29O54P7	2484.54300	G-A-C-C-C-C-U-G	QBQJFHFQALBFDC-VVORCCQJSA-N	Nc1ccn([C@@H]2O[C@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](CO)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(=O)[nH]c3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)[C@H]2O)c(=O)n1				pmid	7678618;	;formula	C75H96N29O54P7
chebi:51569		chebi:21653	chebi:22226		N-acyl-amino acid		N-acylamino acid	N-acyl amino acid	N-acyl-amino-acids	acyl-amino-acid	N-acyl-amino-acid	acyl-amino-acids	N-acyl amino acids	acylamino acids	N-acylamino acids		chebi:37622	chebi:33575		formula	
chebi:132936				propionylglycinate		N-propanoylglycinate	InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/p-1	WOMAZEJKVZLLFE-UHFFFAOYSA-M	N-propionylglycinate	C(CNC(=O)CC)(=O)[O-]	C5H8NO3	130.122	propanoylglycinate	propionylaminoacetate	propanonylaminoacetate		chebi:35757		formula	C5H8NO3
chebi:15539		chebi:26295	chebi:14904	chebi:8479	chebi:14907		propionyl-CoA		propanoyl-coenzyme A	S-propanoyl-coenzyme A	Propionyl-coenzyme A	S-Propionylcoenzyme A	S-Propionyl-coenzym-A	3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(propanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)	Propionyl-CoA	C24H40N7O17P3S	CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	S-propanoyl-CoA	Propanoyl-CoA	823.59866	InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1	Propionyl coenzyme A	QAQREVBBADEHPA-IEXPHMLFSA-N		chebi:17984		um-bbd_compid	c0363;	;kegg	C00100;	;hmdb	HMDB01275;	;formula	C24H40N7O17P3S;	;cas	317-66-8;	;drugbank	DB02912;	;reaxys	78167;	;pmid	15514053	1595124	3003041	2009071	12700259	1819469	12824185
chebi:87347				acridine red 3B		3,6-Bis(methylamino)xanthylium chloride	C.I. 45000	274.746	N-methyl-6-(methylamino)-3H-xanthen-3-iminium chloride	Acridin Red	Acridine red, hydrochloride	acridine red	C=12C=CC(=CC1OC3=C/C(/C=CC3=C2)=N/C)NC.Cl	Dimethyldiaminoxanthenyl chloride	IVHDZUFNZLETBM-IWSIBTJSSA-N	InChI=1S/C15H14N2O.ClH/c1-16-12-5-3-10-7-11-4-6-13(17-2)9-15(11)18-14(10)8-12;/h3-9,16H,1-2H3;1H/b17-13+;	C15H15ClN2O	N-methyl-3-(methylimino)-3H-xanthen-6-amine hydrochloride				cas	2465-29-4;	;reaxys	8871254;	;formula	C15H15ClN2O
chebi:106606				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C18H29N3O5S/c1-12-9-19-13(2)11-26-16-8-14(20-27(5,23)24)6-7-15(16)18(22)21(3)10-17(12)25-4/h6-8,12-13,17,19-20H,9-11H2,1-5H3/t12-,13+,17-/m1/s1	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C	399.507	C18H29N3O5S	VYMZHXXUXXOUBO-IIYDPXPESA-N		chebi:24995		lincs	LSM-17964;	;formula	C18H29N3O5S
chebi:125082				(1S,5R)-7-[4-(3-cyanophenyl)phenyl]-N-(2-methoxyphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide		KZGDUPVRHRQTLE-HCGNOCCLSA-N	C26H24N4O2	InChI=1S/C26H24N4O2/c1-32-24-8-3-2-7-21(24)29-26(31)30-15-22-25(23(16-30)28-22)19-11-9-18(10-12-19)20-6-4-5-17(13-20)14-27/h2-13,22-23,25,28H,15-16H2,1H3,(H,29,31)/t22-,23+,25?	424.495	COC1=CC=CC=C1NC(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N		chebi:18379		lincs	LSM-36544;	;formula	C26H24N4O2
chebi:124996				N-(2-methoxycyclohexyl)-2,5-dimethylaniline		CC1=CC(=C(C=C1)C)NC2CCCCC2OC	UUDIMGZYVHTDFS-UHFFFAOYSA-N	InChI=1S/C15H23NO/c1-11-8-9-12(2)14(10-11)16-13-6-4-5-7-15(13)17-3/h8-10,13,15-16H,4-7H2,1-3H3	233.350	C15H23NO				lincs	LSM-36458;	;formula	C15H23NO
chebi:116331				N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-thiophenecarboxamide		C14H11N3O2S	285.323	C1=CC=C(C=C1)C2=NOC(=N2)CNC(=O)C3=CC=CS3	InChI=1S/C14H11N3O2S/c18-14(11-7-4-8-20-11)15-9-12-16-13(17-19-12)10-5-2-1-3-6-10/h1-8H,9H2,(H,15,18)	PPJTWHARWSRTBQ-UHFFFAOYSA-N				lincs	LSM-27785;	;formula	C14H11N3O2S
chebi:68851				poly(glycerol phosphate) anion		poly(glycerol phosphate(1-))	(glycerophosphate(1-))n	HO(C6H6O5P)n	(glycerophosphate)n				formula	HO(C6H6O5P)n
chebi:112175				N-[3-(1-naphthalenylamino)-3-oxo-1-phenylpropyl]benzamide		YVURXVPYSKPAOK-UHFFFAOYSA-N	C26H22N2O2	InChI=1S/C26H22N2O2/c29-25(27-23-17-9-15-19-10-7-8-16-22(19)23)18-24(20-11-3-1-4-12-20)28-26(30)21-13-5-2-6-14-21/h1-17,24H,18H2,(H,27,29)(H,28,30)	C1=CC=C(C=C1)C(CC(=O)NC2=CC=CC3=CC=CC=C32)NC(=O)C4=CC=CC=C4	394.466		chebi:22702		lincs	LSM-23587;	;formula	C26H22N2O2
chebi:100236				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6	572.649	C33H36N2O7	InChI=1S/C33H36N2O7/c36-20-30-32-28(27-16-23(8-11-29(27)42-32)35-33(38)22-12-14-39-15-13-22)17-26(41-30)18-31(37)34-19-21-6-9-25(10-7-21)40-24-4-2-1-3-5-24/h1-11,16,22,26,28,30,32,36H,12-15,17-20H2,(H,34,37)(H,35,38)/t26-,28+,30+,32-/m1/s1	MARYDHBQWVLAFX-XXKKVQIQSA-N		chebi:35618		lincs	LSM-11613;	;formula	C33H36N2O7
chebi:85302				N-(octanoyl)ethanolamine		N-octanoylethanolamine	C10H21NO2	CCCCCCCC(=O)NCCO	capryloyl MEA amide	InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-10(13)11-8-9-12/h12H,2-9H2,1H3,(H,11,13)	MEA amide of octanoic acid	N-(2-hydroxyethyl)octanamide	capryloyl ethanolamide	N-octanoyl ethanolamine	N-octanoyl-2-aminoethanol	N-(2-hydroxylethyl)caprylic acid amide	187.27920	GSILMNFJLONLCJ-UHFFFAOYSA-N		chebi:85283		pmid	16527816;	;formula	C10H21NO2;	;reaxys	606457
chebi:115193				N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=NC=CN=C4	495.572	InChI=1S/C26H33N5O5/c1-16-13-31(26(34)21-12-27-9-10-28-21)17(2)15-36-22-11-19(29-24(32)18-5-6-18)7-8-20(22)25(33)30(3)14-23(16)35-4/h7-12,16-18,23H,5-6,13-15H2,1-4H3,(H,29,32)/t16-,17-,23-/m0/s1	KUWUIGLKRHREQK-QQMNAOGKSA-N	C26H33N5O5		chebi:24995		lincs	LSM-26653;	;formula	C26H33N5O5
chebi:107456				N-(4-bromo-2-tert-butyl-5-methyl-3-pyrazolyl)-2,4-dichlorobenzamide		CC1=NN(C(=C1Br)NC(=O)C2=C(C=C(C=C2)Cl)Cl)C(C)(C)C	NTUXVUQBYKOQAD-UHFFFAOYSA-N	C15H16BrCl2N3O	InChI=1S/C15H16BrCl2N3O/c1-8-12(16)13(21(20-8)15(2,3)4)19-14(22)10-6-5-9(17)7-11(10)18/h5-7H,1-4H3,(H,19,22)	405.117				lincs	LSM-18811;	;formula	C15H16BrCl2N3O
chebi:115279				N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		IQGWQEXQBGDRAI-AUSJPIAWSA-N	InChI=1S/C21H33N3O6S/c1-7-31(27,28)22-17-8-9-19-18(10-17)21(26)23(5)12-20(29-6)14(2)11-24(16(4)25)15(3)13-30-19/h8-10,14-15,20,22H,7,11-13H2,1-6H3/t14-,15-,20+/m0/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C	C21H33N3O6S	455.570		chebi:24995		lincs	LSM-26736;	;formula	C21H33N3O6S
chebi:83152				elisidepsin		elisidepsin	N-[(4S)-4-methylhexanoyl]-D-valyl-L-threonyl-L-valyl-D-valyl-D-prolyl-L-ornithyl-N-{(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-3,12-diisopropyl-19-methyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl}-D-alloisoleucinamide	InChI=1S/C75H124N14O16/c1-20-43(15)33-34-53(91)80-54(38(5)6)68(97)87-61(46(18)90)72(101)82-56(40(9)10)69(98)83-57(41(11)12)74(103)89-36-28-32-52(89)66(95)78-50(31-27-35-76)64(93)85-59(44(16)21-2)71(100)88-62-47(19)105-75(104)58(42(13)14)84-63(92)49(23-4)77-65(94)51(37-48-29-25-24-26-30-48)79-67(96)55(39(7)8)81-70(99)60(45(17)22-3)86-73(62)102/h23-26,29-30,38-47,50-52,54-62,90H,20-22,27-28,31-37,76H2,1-19H3,(H,77,94)(H,78,95)(H,79,96)(H,80,91)(H,81,99)(H,82,101)(H,83,98)(H,84,92)(H,85,93)(H,86,102)(H,87,97)(H,88,100)/b49-23-/t43-,44-,45-,46+,47+,50-,51-,52+,54+,55+,56-,57+,58-,59+,60+,61-,62+/m0/s1	CC[C@H](C)CCC(=O)N[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)\\C(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](NC1=O)[C@@H](C)CC)C(C)C)=C\\C)C(C)C	ZNVCPJPCKSJWDH-UCTDCHLSSA-N	C75H124N14O16	13,8-Anhydro(N-((4S)-4-Methylhexanoyl)-D-valyl-L-threonyl-L-valyl-D-valyl-D-prolyl-L-ornithyl-D-alloisoleucyl-D-allothreonyl-D-alloisoleucyl-D-valyl-L-phenylalanyl-(2Z)-2-aminobut-2-enoyl-L-valine)	1477.87130		chebi:35213		cas	681272-30-0;	;pmid	24317474	23320098	22485250	24395456	21658382	22926637	23519149;	;formula	C75H124N14O16;	;reaxys	19379108
chebi:99726				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(pyridin-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		CCNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2CC3=CC=NC=C3)O	InChI=1S/C19H29N3O4/c1-2-21-19(24)9-16-3-4-17-18(26-16)13-25-12-15(23)11-22(17)10-14-5-7-20-8-6-14/h5-8,15-18,23H,2-4,9-13H2,1H3,(H,21,24)/t15-,16+,17-,18+/m0/s1	C19H29N3O4	MKIQWJGRPCGZSV-XWTMOSNGSA-N	363.452		chebi:18000		lincs	LSM-11105;	;formula	C19H29N3O4
chebi:6956				Mitragynine		C23H30N2O4	LELBFTMXCIIKKX-QVRQZEMUSA-N	Mitragynine	398.496	InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1	CC[C@@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1\\C(=C/OC)C(=O)OC				cas	4098-40-2;	;kegg	C09226;	;knapsack	C00001751;	;formula	C23H30N2O4
chebi:102878				3-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		559.697	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4	C33H41N3O5	OXAYHDRNXZXDOZ-OXYPMYLPSA-N	InChI=1S/C33H41N3O5/c1-23-20-36(17-16-25-10-7-6-8-11-25)24(2)22-41-30-15-14-27(19-29(30)33(38)35(3)21-31(23)40-5)34-32(37)26-12-9-13-28(18-26)39-4/h6-15,18-19,23-24,31H,16-17,20-22H2,1-5H3,(H,34,37)/t23-,24+,31+/m1/s1		chebi:24995		lincs	LSM-14224;	;formula	C33H41N3O5
chebi:100830				3-chloro-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C23H30ClN3O5S	InChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-21-11-18(26-33(29,30)19-7-5-6-17(24)10-19)8-9-20(21)23(28)27(3)13-22(15)31-4/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16+,22-/m0/s1	PSXVKIUCJIMJLV-DMPWYTOCSA-N	496.021	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-12204;	;formula	C23H30ClN3O5S
chebi:71499				cyanidin 3-O-\{6-O-[6-O-(4-coumaroyl)-beta-D-glucosyl]-2-O-beta-D-xylosyl-beta-D-galactoside\}		C41H45O22	InChI=1S/C41H44O22/c42-18-5-1-16(2-6-18)3-8-29(48)56-14-27-31(50)33(52)36(55)39(61-27)58-15-28-32(51)34(53)38(63-40-35(54)30(49)24(47)13-57-40)41(62-28)60-26-12-20-22(45)10-19(43)11-25(20)59-37(26)17-4-7-21(44)23(46)9-17/h1-12,24,27-28,30-36,38-41,47,49-55H,13-15H2,(H4-,42,43,44,45,46,48)/p+1/t24-,27-,28-,30+,31-,32+,33+,34+,35-,36-,38-,39-,40+,41-/m1/s1	889.78280	O[C@@H]1CO[C@@H](O[C@H]2[C@@H](O[C@H](CO[C@@H]3O[C@H](COC(=O)\\C=C\\c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O	cyanidin 3-O-{6-O-[6-O-(4-coumaroyl)glucosyl]-2-O-xylosylgalactoside}	2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)]-beta-D-galactopyranoside	AVYXHYMPVRRQIG-AHMSEWCKSA-O				reaxys	8106172;	;formula	C41H45O22
chebi:67260				geranate		ZHYZQXUYZJNEHD-VQHVLOKHSA-M	CC(C)=CCC\\C(C)=C\\C([O-])=O	(E)-3,7-dimethylocta-2,6-dienoate	167.22490	InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/p-1/b9-7+	C10H15O2	geranate	(2E)-3,7-dimethylocta-2,6-dienoate		chebi:76567		metacyc	CPD-7618;	;formula	C10H15O2;	;pmid	22286981
chebi:93302				2-[[4-(4-chloroanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol		XDVVBLXWYYYPSQ-UHFFFAOYSA-N	InChI=1S/C15H19ClN6O/c16-11-3-5-12(6-4-11)18-14-19-13(17-7-10-23)20-15(21-14)22-8-1-2-9-22/h3-6,23H,1-2,7-10H2,(H2,17,18,19,20,21)	C1CCN(C1)C2=NC(=NC(=N2)NCCO)NC3=CC=C(C=C3)Cl	C15H19ClN6O	334.804		chebi:23665		lincs	LSM-3658;	;formula	C15H19ClN6O
chebi:116164				8-(1H-indol-3-ylmethylidene)-6,10-dioxaspiro[4.5]decane-7,9-dione		297.306	C17H15NO4	MJWHROGCWPIPKO-UHFFFAOYSA-N	C1CCC2(C1)OC(=O)C(=CC3=CNC4=CC=CC=C43)C(=O)O2	InChI=1S/C17H15NO4/c19-15-13(16(20)22-17(21-15)7-3-4-8-17)9-11-10-18-14-6-2-1-5-12(11)14/h1-2,5-6,9-10,18H,3-4,7-8H2				lincs	LSM-27620;	;formula	C17H15NO4
chebi:93746				5-(2,5-dichlorophenyl)-N-[2,6-di(propan-2-yl)phenyl]-2-furancarboxamide		416.341	C23H23Cl2NO2	InChI=1S/C23H23Cl2NO2/c1-13(2)16-6-5-7-17(14(3)4)22(16)26-23(27)21-11-10-20(28-21)18-12-15(24)8-9-19(18)25/h5-14H,1-4H3,(H,26,27)	CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)C2=CC=C(O2)C3=C(C=CC(=C3)Cl)Cl	OWJRUDZQZVGTHY-UHFFFAOYSA-N				lincs	LSM-4247;	;formula	C23H23Cl2NO2
chebi:71315				N'-monoacetylchitobiose-6'-phosphate(1-)		461.33560	N-monoacetylchitobiose-6-phosphate	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1O[C@H]1[C@H](O)[C@@H]([NH3+])C(O)O[C@@H]1CO	C14H26N2O13P	2-acetamido-2-deoxy-6-O-phosphonato-beta-D-glucopyranosyl-(1->4)-2-azaniumyl-2-deoxy-D-glucopyranose	InChI=1S/C14H27N2O13P/c1-4(18)16-8-11(21)9(19)6(3-26-30(23,24)25)28-14(8)29-12-5(2-17)27-13(22)7(15)10(12)20/h5-14,17,19-22H,2-3,15H2,1H3,(H,16,18)(H2,23,24,25)/p-1/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1	N'-monoacetylchitobiose-6'-phosphate	YSOAJKLNVFWXBW-UEVOBBHASA-M	4-O-(2-acetamido-2-deoxy-6-O-phosphonato-beta-D-glucopyranosyl)-2-azaniumyl-2-deoxy-D-glucopyranose	N-monoacetylchitobiose-6-phosphate(1-)				metacyc	CPD0-2501;	;formula	C14H26N2O13P
chebi:98817				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[(1-methyl-4-imidazolyl)sulfonyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester		HDTRYUIMSWCRLO-RFQIPJPRSA-N	403.452	CN1C=C(N=C1)S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)OC)O	InChI=1S/C16H25N3O7S/c1-18-7-15(17-10-18)27(22,23)19-6-11(20)8-25-9-14-13(19)4-3-12(26-14)5-16(21)24-2/h7,10-14,20H,3-6,8-9H2,1-2H3/t11-,12+,13-,14+/m0/s1	C16H25N3O7S		chebi:38307		lincs	LSM-10196;	;formula	C16H25N3O7S
chebi:117987				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		UBQLRBWDFCIPMC-MZYLBHOOSA-N	InChI=1S/C24H28N2O6S/c1-31-19-7-4-8-21(13-19)33(29,30)26-22-10-9-20(32-23(22)15-27)14-24(28)25-18-11-16-5-2-3-6-17(16)12-18/h2-10,13,18,20,22-23,26-27H,11-12,14-15H2,1H3,(H,25,28)/t20-,22-,23+/m1/s1	COC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3CC4=CC=CC=C4C3	472.556	C24H28N2O6S		chebi:35358		lincs	LSM-29436;	;formula	C24H28N2O6S
chebi:29424				dioxidonitrogen(1+)		NO2	NO2+	InChI=1S/NO2/c2-1-3/q+1	O=[N+]=O	dioxidonitrogen(1+)	(NO2)(+)	OMBRFUXPXNIUCZ-UHFFFAOYSA-N	46.00554				cas	14522-82-8;	;formula	NO2
chebi:74298				(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-)		InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4,7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1	MENFZXMQSYYVRK-CRCGJGBYSA-J	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	1073.97500	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA	C43H62N7O17P3S		chebi:77330		formula	C43H62N7O17P3S
chebi:96215				3-(1,3-benzodioxol-5-yl)-1-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		InChI=1S/C29H37N3O7S/c1-19-15-32(20(2)17-33)40(35,36)28-12-9-22(21-7-5-4-6-8-21)13-26(28)39-27(19)16-31(3)29(34)30-23-10-11-24-25(14-23)38-18-37-24/h7,9-14,19-20,27,33H,4-6,8,15-18H2,1-3H3,(H,30,34)/t19-,20+,27+/m1/s1	571.687	C29H37N3O7S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	ZBKDHRFNQBVZSS-JVAFGIKQSA-N				lincs	LSM-7594;	;formula	C29H37N3O7S
chebi:27883		chebi:21571	chebi:7160		N-acetyl-O-demethylpuromycin 5'-phosphate		C23H30N7O9P	N-Acetyl-O-demethylpuromycin-5'-phosphate	N-acetyl-O-demethylpuromycin-5'-phosphate				kegg	C07030;	;formula	C23H30N7O9P
chebi:15624		chebi:18581	chebi:231	chebi:10902		(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid		4-deoxy-L-erythro-hex-5-ulosuronic acid	(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid	(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate	IMUGYKFHMJLTOU-WVZVXSGGSA-N	176.12410	(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate	C6H8O6	[H]C(=O)[C@@H](O)[C@@H](O)CC(=O)C(O)=O	InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5+/m0/s1		chebi:17478	chebi:35972	chebi:35951		kegg	C04471;	;formula	C6H8O6
chebi:120562				3-(2-methoxyphenyl)-2,5-dimethyl-7-[4-(phenylmethyl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine		InChI=1S/C26H29N5O/c1-19-17-24(30-15-13-29(14-16-30)18-21-9-5-4-6-10-21)31-26(27-19)25(20(2)28-31)22-11-7-8-12-23(22)32-3/h4-12,17H,13-16,18H2,1-3H3	C26H29N5O	FBTWJBDSPSQIHU-UHFFFAOYSA-N	CC1=NC2=C(C(=NN2C(=C1)N3CCN(CC3)CC4=CC=CC=C4)C)C5=CC=CC=C5OC	427.542				lincs	LSM-32005;	;formula	C26H29N5O
chebi:34904				Orthoform		Orthocaine	Orthoform	COC(=O)c1ccc(O)c(N)c1	InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3	167.162	VNQABZCSYCTZMS-UHFFFAOYSA-N	C8H9NO3		chebi:36054		cas	536-25-4;	;kegg	C14171;	;formula	C8H9NO3
chebi:59421				betaD-GlcN4P-(1->6)-alpha-D-GlcN1P		GlcN4Pbeta1-6GlcN1Palpha	beta-GlcN-4P-(1->6)-alpha-D-GlcN-1P	2-amino-6-O-(2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl)-2-deoxy-1-O-phosphono-alpha-D-glucopyranose	4-O-phosphono-beta-D-glucosaminyl-(1->6)-1-O-phosphono-alpha-D-glucosamine	InChI=1S/C12H26N2O15P2/c13-5-8(17)7(16)4(27-12(5)29-31(22,23)24)2-25-11-6(14)9(18)10(3(1-15)26-11)28-30(19,20)21/h3-12,15-18H,1-2,13-14H2,(H2,19,20,21)(H2,22,23,24)/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12-/m1/s1	500.28680	C12H26N2O15P2	UOXZUYOOTJSKKW-GQJDJNEMSA-N	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]2N)O[C@@H]1OP(O)(O)=O	beta-GlcN-4P-(1-6)-alpha-GlcN-1P	2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose				pmid	8406846;	;formula	C12H26N2O15P2
chebi:87605				6alpha-hydroxyestrone		6alpha-hydroxyestrone	HTORTGVWUGQTHQ-WUAUYOTNSA-N	C18H22O3	InChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-16,19-20H,4-7,9H2,1H3/t12-,13-,15+,16+,18+/m1/s1	286.36550	3,6alpha-dihydroxy-estra-1,3,5(10)-trien-17-one	C[C@]12CC[C@H]3[C@@H](C[C@H](O)c4cc(O)ccc34)[C@@H]1CCC2=O	(6alpha)-3,6-dihydroxyestra-1,3,5(10)-trien-17-one	3,6alpha-dihydroxyestra-1,3,5(10)-trien-17-one		chebi:35681	chebi:19168		cas	1476-78-4;	;pmid	14238849	6362088	12865317;	;formula	C18H22O3;	;reaxys	5974572
chebi:79002				(2E,17R)-17-hydroxyoctadec-2-enoic acid		(2E,17R)-17-hydroxyoctadec-2-enoic acid	C18H34O3	RBQZWHDADYSPKE-FYPAKXHLSA-N	C[C@@H](O)CCCCCCCCCCCCC\\C=C\\C(O)=O	InChI=1S/C18H34O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h14,16-17,19H,2-13,15H2,1H3,(H,20,21)/b16-14+/t17-/m1/s1	298.46080		chebi:15904	chebi:79020	chebi:78954	chebi:131869		formula	C18H34O3
chebi:61599				[8)-alpha-Neu5Ac-(2->]n		(C11H17NO8)nH2O	poly-alpha-(2->8)-NeuNAc	polysialic acid	poly-alpha-(2->8)-Neu5Ac	N-acetylated alpha-(2->8)-linked homosialopolysaccharide	[alpha-Neu5Ac-(2->8)]n	poly[alpha-Neu5Ac-(2->8)]	[8)-alpha-NeuNAC-(2->]n	PSA	0.0				pmid	24100042	2457648	15155652;	;formula	(C11H17NO8)nH2O
chebi:115974				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C19H31N3O5S	413.533	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@H]([C@H](CN(C2=O)C)OC)C)C	IWUYHSCDOFQSQQ-GLJUWKHASA-N	InChI=1S/C19H31N3O5S/c1-6-28(24,25)21-15-7-8-17-16(9-15)19(23)22(4)11-18(26-5)13(2)10-20-14(3)12-27-17/h7-9,13-14,18,20-21H,6,10-12H2,1-5H3/t13-,14+,18+/m1/s1		chebi:24995		lincs	LSM-27430;	;formula	C19H31N3O5S
chebi:119544				2-(dimethylamino)-N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		C24H34N4O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO	490.618	InChI=1S/C24H34N4O5S/c1-17-13-28(18(2)16-29)34(31,32)23-7-6-20(19-8-10-25-11-9-19)12-21(23)33-22(17)14-27(5)24(30)15-26(3)4/h6-12,17-18,22,29H,13-16H2,1-5H3/t17-,18-,22+/m1/s1	NALQGZGZTMNLHT-HMFYCAOWSA-N				lincs	LSM-30991;	;formula	C24H34N4O5S
chebi:88284				Durazol blue 4R (acid form)		Durazol blue 4R free acid	793.804	C34H27N5O12S3	C12=CC=C(C=C1C=C(C(=C2O)N=NC=3C=C(C(=CC3OC)N=NC=4C=C(C=C5C4C(=CC(=C5)S(O)(=O)=O)O)S(O)(=O)=O)C)S(O)(=O)=O)NC=6C=CC=CC6	NSC 47755	direct blue 67 free acid	OJWWQROAEXSSTO-UHFFFAOYSA-N	InChI=1S/C34H27N5O12S3/c1-18-10-27(37-39-33-31(54(48,49)50)14-19-11-22(8-9-25(19)34(33)41)35-21-6-4-3-5-7-21)30(51-2)17-26(18)36-38-28-15-23(52(42,43)44)12-20-13-24(53(45,46)47)16-29(40)32(20)28/h3-17,35,40-41H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)	4-({4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl}diazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid	direct blue 67 (acid form)		chebi:35618	chebi:38210		reaxys	20756637;	;formula	C34H27N5O12S3
chebi:102123				2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCCN4CCCCC4	C23H35N3O4	HWEAQBDEOFZYHR-QXPQREGVSA-N	417.543	InChI=1S/C23H35N3O4/c1-25(2)16-6-7-20-18(12-16)19-13-17(29-21(15-27)23(19)30-20)14-22(28)24-8-11-26-9-4-3-5-10-26/h6-7,12,17,19,21,23,27H,3-5,8-11,13-15H2,1-2H3,(H,24,28)/t17-,19+,21+,23-/m1/s1				lincs	LSM-13483;	;formula	C23H35N3O4
chebi:66085				isoscutellarein glycoside		448.37690	C21H20O11	InChI=1S/C21H20O11/c22-6-11-14(25)17(28)19(30)21(32-11)13-15(26)12-9(24)5-10(7-1-3-8(23)4-2-7)31-20(12)18(29)16(13)27/h1-5,11,14,17,19,21-23,25-30H,6H2/t11-,14-,17+,19-,21+/m1/s1	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c(O)c(O)c2oc(cc(=O)c2c1O)-c1ccc(O)cc1	RKEQWDAUYLDNEU-DSTJRUDUSA-N	isoscutellarein-6-C-beta-D-glucopyranoside	(1S)-1,5-anhydro-1-[5,7,8-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol				pmid	17315314;	;formula	C21H20O11;	;reaxys	11109929
chebi:52895				rhodamine 6G(1+)		InChI=1S/C28H31N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29-30H,6-8H2,1-5H3/q+1	rhodamine 6G cation	9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthenium	443.55730	BRIVWQJCHBUVLE-UHFFFAOYSA-N	CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C	C28H31N2O3				cas	47724-48-1;	;formula	C28H31N2O3
chebi:107242				2-[[3-(1,3-benzodioxol-5-yl)-1-oxoprop-2-enyl]amino]acetic acid ethyl ester		InChI=1S/C14H15NO5/c1-2-18-14(17)8-15-13(16)6-4-10-3-5-11-12(7-10)20-9-19-11/h3-7H,2,8-9H2,1H3,(H,15,16)	WYFWERIPJKVISX-UHFFFAOYSA-N	CCOC(=O)CNC(=O)C=CC1=CC2=C(C=C1)OCO2	277.273	C14H15NO5		chebi:51569		lincs	LSM-18596;	;formula	C14H15NO5
chebi:117098				2-[[(6-methyl-5-oxo-2H-1,2,4-triazin-3-yl)thio]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one		CC1=NNC(=NC1=O)SCC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2	C15H15N5O2S2	InChI=1S/C15H15N5O2S2/c1-7-12(21)18-15(20-19-7)23-6-10-16-13(22)11-8-4-2-3-5-9(8)24-14(11)17-10/h2-6H2,1H3,(H,16,17,22)(H,18,20,21)	361.445	KJKHBRAIWVBQQD-UHFFFAOYSA-N				lincs	LSM-28545;	;formula	C15H15N5O2S2
chebi:112110				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		483.604	XOGLRDBIQQOPTC-YDIMBITNSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C	InChI=1S/C26H37N5O4/c1-6-7-25(32)29-21-8-9-23-22(10-21)26(33)30(4)15-24(34-5)18(2)13-31(19(3)16-35-23)14-20-11-27-17-28-12-20/h8-12,17-19,24H,6-7,13-16H2,1-5H3,(H,29,32)/t18-,19+,24-/m1/s1	C26H37N5O4		chebi:24995		lincs	LSM-23522;	;formula	C26H37N5O4
chebi:106860				1-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		HBVPERRGRWZCML-OWNVZFKLSA-N	InChI=1S/C34H46N4O5/c1-23-20-38(24(2)22-39)33(40)29-19-27(35-34(41)36-30-15-10-13-26-12-6-7-14-28(26)30)16-17-31(29)43-25(3)11-8-9-18-42-32(23)21-37(4)5/h6-7,10,12-17,19,23-25,32,39H,8-9,11,18,20-22H2,1-5H3,(H2,35,36,41)/t23-,24+,25+,32+/m1/s1	590.754	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C	C34H46N4O5		chebi:24995		lincs	LSM-18215;	;formula	C34H46N4O5
chebi:93579				N-cyclobutyl-2-[[2-(4-ethoxyphenyl)-5-methyl-4-oxazolyl]methylthio]acetamide		C19H24N2O3S	UXSLSAJWOMPYKL-UHFFFAOYSA-N	InChI=1S/C19H24N2O3S/c1-3-23-16-9-7-14(8-10-16)19-21-17(13(2)24-19)11-25-12-18(22)20-15-5-4-6-15/h7-10,15H,3-6,11-12H2,1-2H3,(H,20,22)	CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)NC3CCC3	360.472				lincs	LSM-4027;	;formula	C19H24N2O3S
chebi:73567				Leu-Leu-Asp		L-L-D	PDQDCFBVYXEFSD-SRVKXCTJSA-N	359.41800	C16H29N3O6	CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O	LLD	L-leucyl-L-leucyl-L-aspartic acid	InChI=1S/C16H29N3O6/c1-8(2)5-10(17)14(22)18-11(6-9(3)4)15(23)19-12(16(24)25)7-13(20)21/h8-12H,5-7,17H2,1-4H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/t10-,11-,12-/m0/s1	L-Leu-L-Leu-L-Asp		chebi:47923		formula	C16H29N3O6
chebi:120778				4-chlorobenzenesulfonic acid [4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] ester		InChI=1S/C25H21ClO6S/c26-16-9-13-18(14-10-16)33(29,30)32-17-11-7-15(8-12-17)23-24-19(27)3-1-5-21(24)31-22-6-2-4-20(28)25(22)23/h7-14,23H,1-6H2	MLUHBNBLLWQMDJ-UHFFFAOYSA-N	484.951	C25H21ClO6S	C1CC2=C(C(C3=C(O2)CCCC3=O)C4=CC=C(C=C4)OS(=O)(=O)C5=CC=C(C=C5)Cl)C(=O)C1		chebi:83352		lincs	LSM-32220;	;formula	C25H21ClO6S
chebi:90049				TG(16:1(9Z)/18:1(9Z)/20:1(11Z))[iso6]		TAG(16:1/18:1/20:1)	TAG(16:1w7/18:1w9/20:1w9)	TAG(16:1n7/18:1n9/20:1n9)	TAG(54:3)	InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h21,24-27,29,54H,4-20,22-23,28,30-53H2,1-3H3/b24-21-,27-25-,29-26-/t54-/m1/s1	TG(54:3)	Tracylglycerol(16:1n7/18:1n9/20:1n9)	Triacylglycerol	OVEMPQUFJMCLKI-KEKYZYDQSA-N	1-Palmitoleoyl-2-oleoyl-3-eicosenoyl-glycerol	TG(16:1n7/18:1n9/20:1n9)	C57H104O6	Tracylglycerol(16:1w7/18:1w9/20:1w9)	TG(16:1w7/18:1w9/20:1w9)	(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl (11Z)-icos-11-enoate	Tracylglycerol(54:3)	885.434	O(C(=O)CCCCCCCCC/C=C\\CCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCC	Tracylglycerol(16:1/18:1/20:1)	TG(16:1/18:1/20:1)	Triglyceride		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05439;	;metacyc	Triacylglycerols;	;formula	C57H104O6;	;pmid	20671299
chebi:37934				1H-phenothiazine		C1C=CC=C2Sc3ccccc3N=C12	QWXDTDWOYQPERX-UHFFFAOYSA-N	199.27260	1H-phenothiazine	InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-5,7-8H,6H2	C12H9NS		chebi:37932		formula	C12H9NS
chebi:3088				bilanafos		PTT	gamma-(Hydroxymethylphosphinyl)-L-alpha-aminobutyryl-L-alanyl-L-alanine	L-phosphinothricyl-L-alanyl-L-alanine	phosphinothricin tripeptide	Phosphinothricylalanylalanine	C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCP(C)(O)=O)C(O)=O	(2S)-2-amino-4-(hydroxymethylphosphinyl)butanoyl-L-alanyl-L-alanine	323.28260	N-{(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoyl}-L-alanyl-L-alanine	2-Amino-4-(methylphosphino)butyrylalanylalanine	Bialaphos	Bilanafos	C11H22N3O6P	GINJFDRNADDBIN-FXQIFTODSA-N	(2S)-2-amino-4-[hydroxy(methyl)phosphinoyl]butyryl-L-alanyl-L-alanine	InChI=1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/t6-,7-,8-/m0/s1	Antibiotic SF 1293		chebi:47923		pesticides	bilanafos;	;kegg	C06457;	;formula	C11H22N3O6P;	;cas	35597-43-4;	;metacyc	CPD-10013;	;reaxys	6155318;	;knapsack	C00000782;	;pmid	21530973	17632514
chebi:100526				2-[(2S,4aR,12aS)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide		InChI=1S/C31H35N3O7S/c1-20-8-12-24(13-9-20)42(37,38)33-22-10-15-28-25(16-22)31(36)34(2)26-14-11-23(41-29(26)19-40-28)17-30(35)32-18-21-6-4-5-7-27(21)39-3/h4-10,12-13,15-16,23,26,29,33H,11,14,17-19H2,1-3H3,(H,32,35)/t23-,26+,29+/m0/s1	GYVRMNXHBKDJFJ-SCWLSEGGSA-N	CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@@H](CC[C@H](O4)CC(=O)NCC5=CC=CC=C5OC)N(C3=O)C	593.693	C31H35N3O7S		chebi:35358		lincs	LSM-11900;	;formula	C31H35N3O7S
chebi:30480				difluoridohydrogenate(1-)		[HF2](-)	F2H	FHF-	Fluoride (HF2(1-))	FHF(-)	mu-hydridodifluorate(1-)	difluoridohydrogenate(1-)	fluorofluoranuide				cas	18130-74-0;	;gmelin	1013;	;molbase	855;	;formula	F2H
chebi:70553				(-)-(4S,5S,8R,10R,20S)-8,18-dihydroxy-12-oxo-abieta-9(11),13-dien-20-aldehyde 8,18,20-acetal		CC(C)C1=C[C@@]23CC[C@@H]4[C@]5(CCC[C@]4(C)CO[C@H]5O2)C3=CC1=O	OUHYDBUWCBLVQF-LFAQGZIKSA-N	314.41860	InChI=1S/C20H26O3/c1-12(2)13-10-19-8-5-15-18(3)6-4-7-20(15,16(19)9-14(13)21)17(23-19)22-11-18/h9-10,12,15,17H,4-8,11H2,1-3H3/t15-,17-,18+,19+,20+/m0/s1	C20H26O3	(20S)-8,20:19,20-diepoxyabieta-9(11),13-dien-12-one		chebi:36130		pmid	20961093;	;formula	C20H26O3;	;reaxys	21097460
chebi:96624				1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		InChI=1S/C28H36N4O5/c1-18(2)11-12-21-13-22-26(29-14-21)37-25(19(3)15-32(27(22)34)20(4)17-33)16-31(5)28(35)30-23-9-7-8-10-24(23)36-6/h7-10,13-14,18-20,25,33H,15-17H2,1-6H3,(H,30,35)/t19-,20-,25+/m1/s1	KPXBVFREPGCPQF-FHAGJXEFSA-N	508.610	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC=C3OC)[C@H](C)CO	C28H36N4O5				lincs	LSM-8003;	;formula	C28H36N4O5
chebi:108680				3-cyclohexyl-1-[[(2S,3R)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C29H39FN4O6S	PZASEUVCJBPSCE-XMERXJNXSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	590.709	InChI=1S/C29H39FN4O6S/c1-19-16-34(20(2)18-35)28(36)24-10-7-11-25(32-41(38,39)23-14-12-21(30)13-15-23)27(24)40-26(19)17-33(3)29(37)31-22-8-5-4-6-9-22/h7,10-15,19-20,22,26,32,35H,4-6,8-9,16-18H2,1-3H3,(H,31,37)/t19-,20-,26-/m1/s1		chebi:35358		lincs	LSM-20079;	;formula	C29H39FN4O6S
chebi:69257				nigerapyrone B		COc1cc(oc(=O)c1C)-c1cc(C)cc(C)c1-c1ccccc1	6-(4,6-dimethylbiphenyl-2-yl)-4-methoxy-3-methyl-2H-pyran-2-one	C21H20O3	320.38170	GORRUIALEVAHBX-UHFFFAOYSA-N	InChI=1S/C21H20O3/c1-13-10-14(2)20(16-8-6-5-7-9-16)17(11-13)19-12-18(23-4)15(3)21(22)24-19/h5-12H,1-4H3		chebi:75885		reaxys	21856166;	;formula	C21H20O3;	;pmid	21774474
chebi:97127				2-[(2R,4aS,12aS)-8-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C33H40N6O6	JZQJXXSKGFWMTL-MCXWQWDOSA-N	616.709	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@@H](O4)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6)N(C3=O)C	InChI=1S/C33H40N6O6/c1-20-31(21(2)45-37-20)36-33(42)35-23-9-12-28-26(15-23)32(41)38(3)27-11-10-25(44-29(27)19-43-28)16-30(40)34-24-13-14-39(18-24)17-22-7-5-4-6-8-22/h4-9,12,15,24-25,27,29H,10-11,13-14,16-19H2,1-3H3,(H,34,40)(H2,35,36,42)/t24-,25-,27+,29-/m1/s1				lincs	LSM-8506;	;formula	C33H40N6O6
chebi:125916				[(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-oxanyl)methanone		446.539	C27H30N2O4	WEWNASFFNNZWGL-ZSQFBXSQSA-N	COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)N[C@H]([C@@H]4[C@H]3N(CC4)C(=O)C5CCOCC5)CO	InChI=1S/C27H30N2O4/c1-32-21-7-4-18(5-8-21)2-3-19-6-9-24-23(16-19)26-22(25(17-30)28-24)10-13-29(26)27(31)20-11-14-33-15-12-20/h4-9,16,20,22,25-26,28,30H,10-15,17H2,1H3/t22-,25+,26-/m1/s1				lincs	LSM-37483;	;formula	C27H30N2O4
chebi:102874				2-[(3R,6aS,8S,10aS)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide		UWGYAIIPASVTSB-NAVOZUGXSA-N	C25H37ClN2O4	C1CCC(CC1)CNC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3CC4=CC(=CC=C4)Cl)O	465.026	InChI=1S/C25H37ClN2O4/c26-20-8-4-7-19(11-20)14-28-15-21(29)16-31-17-24-23(28)10-9-22(32-24)12-25(30)27-13-18-5-2-1-3-6-18/h4,7-8,11,18,21-24,29H,1-3,5-6,9-10,12-17H2,(H,27,30)/t21-,22+,23+,24-/m1/s1				lincs	LSM-14220;	;formula	C25H37ClN2O4
chebi:129628				(6S,7S,8S)-8-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		452.568	CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4C	C25H28N2O4S	YGJZTJCUYCBWQH-RQTOMXEWSA-N	InChI=1S/C25H28N2O4S/c1-3-4-5-9-19-11-13-20(14-12-19)25-21-15-26(16-24(29)27(21)22(25)17-28)32(30,31)23-10-7-6-8-18(23)2/h6-8,10-14,21-22,25,28H,3-4,15-17H2,1-2H3/t21-,22-,25+/m1/s1				lincs	LSM-41179;	;formula	C25H28N2O4S
chebi:98362				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1,3-thiazol-2-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C22H32N4O5S2/c1-15-11-26(13-21-23-8-9-32-21)16(2)14-31-19-10-17(24-33(5,28)29)6-7-18(19)22(27)25(3)12-20(15)30-4/h6-10,15-16,20,24H,11-14H2,1-5H3/t15-,16+,20+/m1/s1	496.646	ILRMXYQNFGXKSX-GUXCAODWSA-N	C22H32N4O5S2	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3		chebi:24995		lincs	LSM-9741;	;formula	C22H32N4O5S2
chebi:111919				N-[(5S,6R,9S)-8-[cyclobutyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C24H35N3O5/c1-15-12-27(23(29)18-7-6-8-18)16(2)14-32-21-11-19(25-17(3)28)9-10-20(21)24(30)26(4)13-22(15)31-5/h9-11,15-16,18,22H,6-8,12-14H2,1-5H3,(H,25,28)/t15-,16+,22-/m1/s1	CAPXFCIRSRTCCK-ZMPRRUGASA-N	C24H35N3O5	445.553	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCC3		chebi:24995		lincs	LSM-23332;	;formula	C24H35N3O5
chebi:114215				N-[1-(4-amino-3-nitrophenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine		C11H14N6O2	LAQRLYGYWHSSGZ-UHFFFAOYSA-N	InChI=1S/C11H14N6O2/c1-7(15-16-11-13-4-5-14-11)8-2-3-9(12)10(6-8)17(18)19/h2-3,6H,4-5,12H2,1H3,(H2,13,14,16)	262.268	CC(=NNC1=NCCN1)C2=CC(=C(C=C2)N)[N+](=O)[O-]				lincs	LSM-25676;	;formula	C11H14N6O2
chebi:40454				[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl-ADP		5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]ADENOSINE	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2NC[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	adenosine 5'-(3-{[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl} dihydrogen diphosphate)	542.33182	InChI=1S/C15H24N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,16,18,19)/t6-,7+,8-,10-,11-,12-,15-/m1/s1	C15H24N6O12P2	NDQDTBCXPOIQGT-UHNJQBFTSA-N	adenosine 5'-diphosphate (hydroxymethyl)pyrrolidinediol		chebi:37038		beilstein	7260839;	;pdbechem	A1R;	;formula	C15H24N6O12P2
chebi:16406		chebi:20492	chebi:12058	chebi:1952		5'-acylphosphoadenosine		5'-acylphosphoadenosines		chebi:37096		formula	
chebi:24557				1,3,5-trinitroso-1,3,5-triazinane		C3H6N6O3	hexahydro-1,3,5-trinitroso-1,3,5-triazine	Trinitrosotrimethylenetriamine	1,3,5-trinitroso-1,3,5-triazinane	O=NN1CN(CN(C1)N=O)N=O	HFWOSHMLDRSIDN-UHFFFAOYSA-N	InChI=1S/C3H6N6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H2	174.11838		chebi:35803		beilstein	14853;	;um-bbd_compid	c0642;	;formula	C3H6N6O3;	;cas	13980-04-6
chebi:132385				wilfordinine C		InChI=1S/C43H49NO19/c1-20-27-15-16-44-17-28(27)37(51)56-18-39(7)29-30(57-22(3)46)34(60-25(6)49)42(19-55-21(2)45)35(61-36(50)26-13-11-10-12-14-26)31(58-23(4)47)33(62-38(52)40(20,8)53)41(9,54)43(42,63-39)32(29)59-24(5)48/h10-17,20,29-35,53-54H,18-19H2,1-9H3/t20-,29-,30-,31+,32-,33+,34-,35+,39+,40-,41+,42-,43+/m1/s1	883.846	C43H49NO19	XTKWHABDRIDBLJ-DWELFCMGSA-N	[C@@]1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(C=5C=CC=CC5)=O)[C@H]2OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C([C@H]1C)C=CN=C6)=O)(C)O4)C)[H])=O)(C)O		chebi:36054	chebi:25106	chebi:47622		cas	262599-04-2;	;knapsack	C00046978;	;formula	C43H49NO19
chebi:100627				2-[(2R,4aS,12aS)-8-[[(2-chloroanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(4-morpholinyl)propyl]acetamide		MRBZRZGKCPBOJB-NKPLSRDGSA-N	600.107	InChI=1S/C30H38ClN5O6/c1-35-25-9-8-21(18-28(37)32-11-4-12-36-13-15-40-16-14-36)42-27(25)19-41-26-10-7-20(17-22(26)29(35)38)33-30(39)34-24-6-3-2-5-23(24)31/h2-3,5-7,10,17,21,25,27H,4,8-9,11-16,18-19H2,1H3,(H,32,37)(H2,33,34,39)/t21-,25+,27-/m1/s1	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4Cl)CC(=O)NCCCN5CCOCC5	C30H38ClN5O6				lincs	LSM-12001;	;formula	C30H38ClN5O6
chebi:64150				5-nonyloxytryptaminium(1+)		5-nonyloxytryptaminium	303.46220	InChI=1S/C19H30N2O/c1-2-3-4-5-6-7-8-13-22-17-9-10-19-18(14-17)16(11-12-20)15-21-19/h9-10,14-15,21H,2-8,11-13,20H2,1H3/p+1	2-[5-(nonyloxy)-1H-indol-3-yl]ethanaminium	YHSMSRREJYOGQJ-UHFFFAOYSA-O	C19H31N2O	CCCCCCCCCOc1ccc2[nH]cc(CC[NH3+])c2c1				formula	C19H31N2O
chebi:86245				1-octadecyl-2-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine		InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,45H,6-13,15,17-19,21,23-24,26,28-30,32,34-44H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t45-/m1/s1	PC(O-18:0/20:4(5Z,8Z,11Z,14Z))	GBNPCIWXLWZJGA-IGBSIYCFSA-N	C46H86NO7P	(2R)-2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy}-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	1-Stearyl-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine	796.15130		chebi:28894	chebi:64480		hmdb	HMDB13420;	;formula	C46H86NO7P;	;lipid_maps_instance	LMGP01020102
chebi:101285				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		388.458	QDYPPDFKKOAHDR-CEXWTWQISA-N	COC1=CC=CC(=C1)CNC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3CCC3	InChI=1S/C21H28N2O5/c1-27-16-7-2-4-14(10-16)12-22-20(25)11-17-8-9-18(19(13-24)28-17)23-21(26)15-5-3-6-15/h2,4,7-10,15,17-19,24H,3,5-6,11-13H2,1H3,(H,22,25)(H,23,26)/t17-,18+,19-/m1/s1	C21H28N2O5		chebi:51683		lincs	LSM-12651;	;formula	C21H28N2O5
chebi:73581				Leu-Pro-Tyr		UCXQIIIFOOGYEM-ULQDDVLXSA-N	L-P-Y	InChI=1S/C20H29N3O5/c1-12(2)10-15(21)19(26)23-9-3-4-17(23)18(25)22-16(20(27)28)11-13-5-7-14(24)8-6-13/h5-8,12,15-17,24H,3-4,9-11,21H2,1-2H3,(H,22,25)(H,27,28)/t15-,16-,17-/m0/s1	LPY	L-Leu-L-Pro-L-Tyr	CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	391.46140	L-leucyl-L-prolyl-L-tyrosine	C20H29N3O5		chebi:47923		reaxys	58567;	;formula	C20H29N3O5
chebi:84874				14-methylhexadecanoic acid		C17H34O2	InChI=1S/C17H34O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)	270.45070	14-methylhexadecanoic acid	14-methylpalmitic acid	CCC(C)CCCCCCCCCCCCC(O)=O	FXUKWLSZZHVEJD-UHFFFAOYSA-N		chebi:15904	chebi:39417	chebi:62499		cas	5918-29-6;	;reaxys	1724926;	;pmid	3663673	24548079	4022192	25287814	15112737	9307939;	;formula	C17H34O2;	;lipid_maps_instance	LMFA01020011
chebi:102693				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		InChI=1S/C21H30N4O4/c26-15-19-18(24-21(28)16-5-4-8-22-14-16)7-6-17(29-19)13-20(27)23-9-12-25-10-2-1-3-11-25/h4-8,14,17-19,26H,1-3,9-13,15H2,(H,23,27)(H,24,28)/t17-,18+,19+/m0/s1	C21H30N4O4	402.488	C1CCN(CC1)CCNC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3	VGDFEWNPUKUXSQ-IPMKNSEASA-N		chebi:25529		lincs	LSM-14040;	;formula	C21H30N4O4
chebi:88907				PC(14:1(9Z)/18:0)		GPCho(14:1w5/18:0)	PC aa C32:1	Phosphatidylcholine(32:1)	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Lecithin	Phosphatidylcholine(14:1/18:0)	InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h13,15,38H,6-12,14,16-37H2,1-5H3/b15-13-/t38-/m1/s1	GPCho(32:1)	PC(14:1/18:0)	PC(14:1n5/18:0)	C40H78NO8P	PC(32:1)	Phosphatidylcholine(14:1n5/18:0)	GPCho(14:1/18:0)	732.025	USMRUWLOXQOAAX-IUXSEFJDSA-N	Phosphatidylcholine(14:1w5/18:0)	trimethyl(2-{[(2R)-2-(octadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium	1-Myristoleoyl-2-stearoyl-sn-glycero-3-phosphocholine	GPCho(14:1n5/18:0)	PC(14:1w5/18:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07904;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C40H78NO8P;	;pmid	24023812
chebi:35165				15-cis-phytofluene		542.92028	OVSVTCFNLSGAMM-DGFSHVNOSA-N	InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+	C40H62	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C/C=C(C)/C=C/C=C(\\C)CC\\C=C(/C)CCC=C(C)C	(12E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene	15-cis-7,8,11,12,7',8'-hexahydro-psi,psi-carotene	phytofluene		chebi:26120		wikipedia	Phytofluene;	;beilstein	1730154;	;formula	C40H62;	;lipid_maps_instance	LMPR01070084
chebi:73695				Tyr-His		tyrosylhistidine	ZQOOYCZQENFIMC-STQMWFEESA-N	L-tyrosyl-L-histidine	C15H18N4O4	318.32780	N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O	InChI=1S/C15H18N4O4/c16-12(5-9-1-3-11(20)4-2-9)14(21)19-13(15(22)23)6-10-7-17-8-18-10/h1-4,7-8,12-13,20H,5-6,16H2,(H,17,18)(H,19,21)(H,22,23)/t12-,13-/m0/s1	L-Tyr-L-His	YH	Y-H		chebi:46761		hmdb	HMDB29107;	;reaxys	9151091;	;formula	C15H18N4O4
chebi:68278				(+)-jasplakinolide V		(4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(3,4-dihydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone	725.66900	InChI=1S/C36H45BrN4O7/c1-19-13-20(2)15-22(4)48-32(44)18-28(24-11-12-30(42)31(43)16-24)40-35(46)29(17-26-25-9-7-8-10-27(25)39-33(26)37)41(6)36(47)23(5)38-34(45)21(3)14-19/h7-13,16,20-23,28-29,39,42-43H,14-15,17-18H2,1-6H3,(H,38,45)(H,40,46)/b19-13+/t20-,21-,22-,23-,28+,29+/m0/s1	JQNJHYUNCXNUET-PTLFGHRPSA-N	C[C@H]1C[C@@H](C)\\C=C(C)\\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)c(O)c1	C36H45BrN4O7		chebi:35213		pmid	21241058;	;formula	C36H45BrN4O7;	;reaxys	21404714
chebi:51228				magnesium tetraphenylporphyrin		c1ccc(cc1)C1=C2C=CC3=[N]2[Mg]24n5c1ccc5C(c1ccccc1)=C1C=CC(C(c5ccccc5)=c5ccc(=C3c3ccccc3)n25)=[N]41	C44H28MgN4	[5,10,15,20-tetraphenylporphyrinato(2-)-kappa(4)N(21),N(22),N(23),N(24)]magnesium	637.02508	InChI=1S/C44H28N4.Mg/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;	XEHJAWQTIIXDON-DAJBKUBHSA-N	magnesium meso-tetraphenylporphine				cas	14640-21-2;	;gmelin	468198;	;formula	C44H28MgN4
chebi:100170				1-(2,5-difluorophenyl)-3-[(2R,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]urea		C24H27F2N3O4	BOSRLBMZBBTOKS-DWLFOUALSA-N	459.487	InChI=1S/C24H27F2N3O4/c25-17-5-7-19(26)21(11-17)28-24(32)27-20-8-6-18(33-22(20)14-30)12-23(31)29-10-9-15-3-1-2-4-16(15)13-29/h1-5,7,11,18,20,22,30H,6,8-10,12-14H2,(H2,27,28,32)/t18-,20+,22-/m0/s1	C1C[C@H]([C@@H](O[C@@H]1CC(=O)N2CCC3=CC=CC=C3C2)CO)NC(=O)NC4=C(C=CC(=C4)F)F				lincs	LSM-11547;	;formula	C24H27F2N3O4
chebi:77768				8-epi-prostaglandin F2alpha(1-)		PXGPLTODNUVGFL-NAPLMKITSA-M	InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1	(5Z,13E,15S)-9alpha,11alpha,15-trihydroxy-8beta-prosta-5,13-dien-1-oate	353.47360	8-epi-prostaglandin F2alpha	CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\\C=C/CCCC([O-])=O	C20H33O5		chebi:59326		formula	C20H33O5
chebi:98550				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide		BQXPJFPCKYJDQK-BHIFYINESA-N	InChI=1S/C24H28N4O4/c29-17-22-21(26-24(31)18-8-10-25-11-9-18)7-6-20(32-22)16-23(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-11,20-22,29H,12-17H2,(H,26,31)/t20-,21+,22-/m1/s1	436.504	C24H28N4O4	C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@H]3C=C[C@@H]([C@H](O3)CO)NC(=O)C4=CC=NC=C4				lincs	LSM-9929;	;formula	C24H28N4O4
chebi:82008				Flumetralin		CCN(Cc1c(F)cccc1Cl)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O	InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3	C16H12ClF4N3O4	421.73100	PWNAWOCHVWERAR-UHFFFAOYSA-N				cas	62924-70-3;	;kegg	C18849;	;formula	C16H12ClF4N3O4
chebi:116658				(2R,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(2-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C28H36N4O4/c1-20-16-32(21(2)19-33)27(34)24-14-22(9-12-28(35)10-5-6-11-28)15-30-26(24)36-25(20)18-31(3)17-23-8-4-7-13-29-23/h4,7-8,13-15,20-21,25,33,35H,5-6,10-11,16-19H2,1-3H3/t20-,21+,25-/m0/s1	C28H36N4O4	UQYDBQHFUBHFMT-BKSPAHHJSA-N	492.611	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO				lincs	LSM-28113;	;formula	C28H36N4O4
chebi:124650				(2R,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		493.563	MFZVISJYBZETPX-YTZAWJCFSA-N	InChI=1S/C26H34F3N3O3/c1-17-13-32(18(2)16-33)25(34)22-12-21(30(3)4)10-11-23(22)35-24(17)15-31(5)14-19-6-8-20(9-7-19)26(27,28)29/h6-12,17-18,24,33H,13-16H2,1-5H3/t17-,18+,24+/m1/s1	C26H34F3N3O3	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO				lincs	LSM-36092;	;formula	C26H34F3N3O3
chebi:100492				LSM-11866		503.634	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4CC4)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C30H37N3O4/c1-19-15-33(20(2)17-34)30(36)28-27(24-11-7-8-12-25(24)32(28)4)23-10-6-5-9-22(23)18-37-26(19)16-31(3)29(35)21-13-14-21/h5-12,19-21,26,34H,13-18H2,1-4H3/t19-,20-,26-/m0/s1	C30H37N3O4	YAQCSVWFCUIVLJ-DYLHXGEVSA-N		chebi:46867		lincs	LSM-11866;	;formula	C30H37N3O4
chebi:101736				(3R,6aS,8R,10aS)-8-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		InChI=1S/C21H31N3O6/c1-23(2)20(26)10-17-7-8-18-19(30-17)13-29-12-15(25)11-24(18)21(27)22-14-5-4-6-16(9-14)28-3/h4-6,9,15,17-19,25H,7-8,10-13H2,1-3H3,(H,22,27)/t15-,17-,18+,19-/m1/s1	C21H31N3O6	421.488	CN(C)C(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2C(=O)NC3=CC(=CC=C3)OC)O	SSPYWNJKRFMGCQ-OQIJWPOYSA-N				lincs	LSM-13098;	;formula	C21H31N3O6
chebi:93343				7,13-bis[(2-chloro-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane		InChI=1S/C24H30Cl2N4O7/c25-23-15-21(29(31)32)3-1-19(23)17-27-5-9-35-10-6-28(8-12-37-14-13-36-11-7-27)18-20-2-4-22(30(33)34)16-24(20)26/h1-4,15-16H,5-14,17-18H2	HITAGOSILORSSW-UHFFFAOYSA-N	557.424	C24H30Cl2N4O7	C1COCCN(CCOCCOCCN1CC2=C(C=C(C=C2)[N+](=O)[O-])Cl)CC3=C(C=C(C=C3)[N+](=O)[O-])Cl				lincs	LSM-3710;	;formula	C24H30Cl2N4O7
chebi:108886				(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		483.601	VAKWQMKHOINUIK-DGUDUIIESA-N	C27H37N3O5	InChI=1S/C27H37N3O5/c1-18-13-30(19(2)16-31)27(32)12-21-11-22(28(3)4)7-9-23(21)35-26(18)15-29(5)14-20-6-8-24-25(10-20)34-17-33-24/h6-11,18-19,26,31H,12-17H2,1-5H3/t18-,19-,26-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO				lincs	LSM-20285;	;formula	C27H37N3O5
chebi:86872				lignin cw compound-3061		C18H18O6	COC=1C=C(C=CC1O)C2C(CO)C=3C=C(C=C(C3O2)OC)C=O	330.110338296	InChI=1S/C18H18O6/c1-22-15-7-11(3-4-14(15)21)17-13(9-20)12-5-10(8-19)6-16(23-2)18(12)24-17/h3-8,13,17,20-21H,9H2,1-2H3	FHRVWMUANLCTEE-UHFFFAOYSA-N				formula	C18H18O6
chebi:89596				PC(18:1(9Z)/P-18:1(9Z))		GPCho(18:1/18:1)	PC aa C36:2	Phosphatidylcholine(18:1n9/18:1n9)	C44H84NO7P	Phosphatidylcholine(18:1w9/18:1w9)	InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,36,39,43H,6-19,24-35,37-38,40-42H2,1-5H3/b22-20-,23-21-,39-36-	GPCho(18:1n9/18:1n9)	Lecithin	PC(18:1w9/18:1w9)	1-Oleoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphocholine	BNLANPMAYYCMLY-LCXZALMSSA-N	PC(36:2)	C(C(COC(CCCCCCC/C=C\\CCCCCCCC)=O)O/C=C\\CCCCCC/C=C\\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	PC(18:1n9/18:1n9)	PC(18:1/18:1)	Phosphatidylcholine(36:2)	trimethyl[2-({3-[(9Z)-octadec-9-enoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato}oxy)ethyl]azanium	GPCho(18:1w9/18:1w9)	770.116	GPCho(36:2)	Phosphatidylcholine(18:1/18:1)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08129;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H84NO7P;	;pmid	24023812
chebi:129795				N'-(2-aminophenyl)-N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		649.865	C37H55N5O5	GJYWPGQZJRIMRE-NCXXJVAISA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	InChI=1S/C37H55N5O5/c1-26-22-42(27(2)25-43)37(46)21-29-20-30(18-19-33(29)47-34(26)24-41(3)23-28-12-6-4-7-13-28)39-35(44)16-8-5-9-17-36(45)40-32-15-11-10-14-31(32)38/h10-11,14-15,18-20,26-28,34,43H,4-9,12-13,16-17,21-25,38H2,1-3H3,(H,39,44)(H,40,45)/t26-,27-,34+/m1/s1				lincs	LSM-41346;	;formula	C37H55N5O5
chebi:91064				sphingomyelin 12:0		sphingomyelin(12:0)	SM 12:0	C17H37N2O6P	*[C@@H](O)[C@@H](NC(=O)*)COP(OCC[N+](C)(C)C)(=O)[O-]	SM(12:0)	396.238926		chebi:64583		formula	C17H37N2O6P
chebi:113604				1-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		ROWKUSIEMFYXMA-KABRZNFWSA-N	InChI=1S/C30H37N5O7/c1-17-12-35(18(2)15-36)29(37)22-7-6-8-23(31-30(38)32-27-19(3)33-42-20(27)4)28(22)41-26(17)14-34(5)13-21-9-10-24-25(11-21)40-16-39-24/h6-11,17-18,26,36H,12-16H2,1-5H3,(H2,31,32,38)/t17-,18-,26+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	C30H37N5O7	579.645				lincs	LSM-25036;	;formula	C30H37N5O7
chebi:125683				5-iodo-6-nitro-2-(1-piperazinyl)quinoline		InChI=1S/C13H13IN4O2/c14-13-9-1-4-12(17-7-5-15-6-8-17)16-10(9)2-3-11(13)18(19)20/h1-4,15H,5-8H2	C13H13IN4O2	IRGBJHWMPCBAGK-UHFFFAOYSA-N	C1CN(CCN1)C2=NC3=C(C=C2)C(=C(C=C3)[N+](=O)[O-])I	384.173				lincs	LSM-37252;	;formula	C13H13IN4O2
chebi:123380				1-[[2-(4-chlorophenyl)-1-oxoethyl]amino]-3-(1-naphthalenyl)urea		C19H16ClN3O2	InChI=1S/C19H16ClN3O2/c20-15-10-8-13(9-11-15)12-18(24)22-23-19(25)21-17-7-3-5-14-4-1-2-6-16(14)17/h1-11H,12H2,(H,22,24)(H2,21,23,25)	AZYXKCMLQANZFV-UHFFFAOYSA-N	353.803	C1=CC=C2C(=C1)C=CC=C2NC(=O)NNC(=O)CC3=CC=C(C=C3)Cl				lincs	LSM-34822;	;formula	C19H16ClN3O2
chebi:109320				2-[[1-(4-ethoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]amino]acetonitrile		C14H15N3O3	InChI=1S/C14H15N3O3/c1-2-20-11-5-3-10(4-6-11)17-13(18)9-12(14(17)19)16-8-7-15/h3-6,12,16H,2,8-9H2,1H3	LNKOACNOJFAKRD-UHFFFAOYSA-N	CCOC1=CC=C(C=C1)N2C(=O)CC(C2=O)NCC#N	273.288				lincs	LSM-20718;	;formula	C14H15N3O3
chebi:86287				GDP-N,N'-diacetylbacillosamine		GDP-2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose	671.44560	InChI=1S/C20H31N7O15P2/c1-6-10(23-7(2)28)14(31)11(24-8(3)29)19(39-6)41-44(36,37)42-43(34,35)38-4-9-13(30)15(32)18(40-9)27-5-22-12-16(27)25-20(21)26-17(12)33/h5-6,9-11,13-15,18-19,30-32H,4H2,1-3H3,(H,23,28)(H,24,29)(H,34,35)(H,36,37)(H3,21,25,26,33)/t6-,9-,10-,11-,13-,14+,15-,18-,19-/m1/s1	C20H31N7O15P2	guanosine 5'-{3-[2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranosyl] dihydrogen diphosphate}	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O	UFDVBOLRIAJRHF-ZSSIDFSASA-N				metacyc	CPD-13164;	;formula	C20H31N7O15P2;	;pmid	19282391
chebi:41919				1-O-demethyl-6-deoxydoxorubicin		1-O-DEMETHYL-6-DEOXYDOXORUBICIN	C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(=O)CO	InChI=1S/C26H27NO10/c1-10-22(31)14(27)6-18(36-10)37-16-8-26(35,17(30)9-28)7-11-5-13-21(24(33)19(11)16)25(34)20-12(23(13)32)3-2-4-15(20)29/h2-5,10,14,16,18,22,28-29,31,33,35H,6-9,27H2,1H3/t10-,14-,16-,18-,22+,26-/m0/s1	513.49332	(1S,3S)-3,10,12-trihydroxy-3-(hydroxyacetyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside	ROILTUODAPUWLG-NRFWZUBKSA-N	C26H27NO10		chebi:25830		pdbechem	DM4;	;formula	C26H27NO10
chebi:94522				2-[5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-pyrrolylidene]indole		C20H19N3O	317.385	InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21,23H,1-3H3	CVCLJVVBHYOXDC-UHFFFAOYSA-N	CC1=CC(=C(N1)C=C2C(=CC(=C3C=C4C=CC=CC4=N3)N2)OC)C				lincs	LSM-5338;	;formula	C20H19N3O
chebi:57842				vitexin 2''-O-beta-D-glucoside(1-)		593.51020	vitexin 2''-O-beta-D-glucoside anion	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	C27H29O15	FYTOTHFWELWOCG-OAFKVUNRSA-M	InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/p-1/t15-,16-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1	(1S)-1,5-anhydro-2-O-beta-D-glucopyranosyl-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-oxido-4-oxo-4H-chromen-8-yl]-D-glucitol				formula	C27H29O15
chebi:94700				LSM-5745		InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m0/s1	C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2C4(CC4)N)F)C(=O)O	C16H15FN2O4	XAGMUUZPGZWTRP-ZETCQYMHSA-N	318.300				lincs	LSM-5745;	;formula	C16H15FN2O4
chebi:50275				esomeprazole		(S)-(-)-omeprazole	Alenia	(S)-omeprazole	COc1ccc2[nH]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C	(-)-omeprazole	5-methoxy-2-{(S)-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole	Escz	Inexium paranova	esomeprazole	esomeprazolum	Esofag	C17H19N3O3S	SUBDBMMJDZJVOS-DEOSSOPVSA-N	InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1	esomeprazol	345.41600		chebi:77260		wikipedia	Esomeprazole;	;kegg	D07917;	;hmdb	HMDB14874	HMDB05009;	;formula	C17H19N3O3S;	;cas	119141-88-7;	;drugbank	DB00736;	;pmid	23677700	15080761	18472988	18407713	10983736;	;reaxys	12060639
chebi:124676				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		HRGVVTOWQOHPBJ-MPCDZSKCSA-N	599.602	InChI=1S/C30H32F3N5O5/c1-18-15-38(19(2)17-39)28(41)23-5-4-6-24(36-27(40)20-11-13-34-14-12-20)26(23)43-25(18)16-37(3)29(42)35-22-9-7-21(8-10-22)30(31,32)33/h4-14,18-19,25,39H,15-17H2,1-3H3,(H,35,42)(H,36,40)/t18-,19-,25-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	C30H32F3N5O5				lincs	LSM-36118;	;formula	C30H32F3N5O5
chebi:64917				C20 sphinganine 1-phosphate		409.54080	(2S,3R)-2-amino-3-hydroxyeicosyl phosphate	(2S,3R)-2-amino-3-hydroxyicosyl phosphate	WEYZCBKZGOIPIU-VQTJNVASSA-N	(2S,3R)-2-amino-3-hydroxyeicosyl dihydrogen phosphate	InChI=1S/C20H44NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)19(21)18-26-27(23,24)25/h19-20,22H,2-18,21H2,1H3,(H2,23,24,25)/t19-,20+/m0/s1	CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O	(2S,3R)-2-amino-3-hydroxyicosyl dihydrogen phosphate	C20H44NO5P	C20 sphinganine 1-phosphate		chebi:77068		formula	C20H44NO5P
chebi:124498				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		InChI=1S/C31H35F3N4O4/c1-20-16-38(21(2)19-39)29(40)15-24-14-26(36-30(41)23-10-12-35-13-11-23)8-9-27(24)42-28(20)18-37(3)17-22-4-6-25(7-5-22)31(32,33)34/h4-14,20-21,28,39H,15-19H2,1-3H3,(H,36,41)/t20-,21+,28-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	584.630	SZBXQOJNNBGCEE-PHVLTXCSSA-N	C31H35F3N4O4				lincs	LSM-35940;	;formula	C31H35F3N4O4
chebi:79181				5,10-dihydrophenazine-1-carboxylic acid		InChI=1S/C13H10N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7,14-15H,(H,16,17)	226.23070	5,10-dihydrophenazine-1-carboxylic acid	C13H10N2O2	OC(=O)c1cccc2Nc3ccccc3Nc12	RWCXEOMFBZOODX-UHFFFAOYSA-N		chebi:33859		metacyc	CPD-12874;	;pmid	19339241;	;formula	C13H10N2O2;	;reaxys	86864
chebi:67149				alpha-D-Glc-(1->3')-1,2-diacylglycerol		Glcalpha1-3'DG	3-(alpha-D-glucopyranosyloxy)propane-1,2-diyl dialkanoate	alpha-D-glucosyl-(1->3')-1,2-diacylglycerol	3-(alpha-D-glucosyl)-1,2-diacylglycerol	alpha-D-Glc-(1->3')-DG	1,2-diacyl-3-(alpha-D-glucosyl)glycerol	C11H16O10R2				pmid	22638862;	;formula	C11H16O10R2
chebi:100883				LSM-12257		InChI=1S/C32H39N3O5/c1-22-18-35(23(2)20-36)31(37)29-12-8-7-11-28(29)27-10-6-5-9-25(27)21-40-30(22)19-34(3)32(38)33-17-24-13-15-26(39-4)16-14-24/h5-16,22-23,30,36H,17-21H2,1-4H3,(H,33,38)/t22-,23-,30-/m1/s1	BRMWAKMKOMKLLH-IQLGONJTSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NCC4=CC=C(C=C4)OC)[C@H](C)CO	545.670	C32H39N3O5		chebi:51683		lincs	LSM-12257;	;formula	C32H39N3O5
chebi:34900				octadecanamide		octadecanamide	Stearic acid amide	Stearamide	C18H37NO	283.49250	CCCCCCCCCCCCCCCCCC(N)=O	LYRFLYHAGKPMFH-UHFFFAOYSA-N	InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20)		chebi:29348		cas	124-26-5;	;hmdb	HMDB34146;	;reaxys	909006;	;formula	C18H37NO;	;lipid_maps_instance	LMFA08010003
chebi:65338				2'-(5''-phosphoribosyl)-3'-dephospho-CoA		InChI=1S/C26H44N7O20P3S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-57)9-49-56(45,46)53-55(43,44)48-8-13-17(36)19(24(50-13)33-11-32-15-21(27)30-10-31-22(15)33)52-25-18(37)16(35)12(51-25)7-47-54(40,41)42/h10-13,16-20,24-25,35-38,57H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t12-,13-,16-,17-,18-,19-,20+,24-,25+/m1/s1	C26H44N7O20P3S	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS	899.64900	QPIDRKLSWXSKDV-JIRKQKIOSA-N	2'-(5-phospho-D-ribofuranosyl)adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}		chebi:37096		formula	C26H44N7O20P3S
chebi:58725				2-ammonio-2-deoxy-D-glucopyranose 6-phosphate(1-)		D-glucosamine 6-phosphate	XHMJOUIAFHJHBW-IVMDWMLBSA-M	InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6?/m1/s1	258.14310	2-azaniumyl-2-deoxy-D-glucopyranose 6-phosphate	[NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O	2-azaniumyl-2-deoxy-6-O-phosphonato-D-glucopyranose	C6H13NO8P				formula	C6H13NO8P
chebi:84299				1-myristoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-tetradecanoyl-sn-glycero-3-phosphoethanolamine	CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+]	C19H40NO7P	2-azaniumylethyl (2R)-2-hydroxy-3-(tetradecanoyloxy)propyl phosphate	1-tetradecanoyl-sn-glycero-3-phosphoethanolamine zwitterion	425.49720	RPXHXZNGZBHSMJ-GOSISDBHSA-N	InChI=1S/C19H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20/h18,21H,2-17,20H2,1H3,(H,23,24)/t18-/m1/s1		chebi:64381	chebi:87691	chebi:72381		formula	C19H40NO7P
chebi:25445				myo-inositol hexakisphosphates				chebi:18087		
chebi:129039				1-[(2S,3S)-1-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		WMSZRGOUYKZYFU-UXHICEINSA-N	InChI=1S/C21H23FN2O2/c1-15(26)23-13-21(14-23)20(16-7-3-2-4-8-16)19(12-25)24(21)11-17-9-5-6-10-18(17)22/h2-10,19-20,25H,11-14H2,1H3/t19-,20+/m1/s1	C21H23FN2O2	CC(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC=CC=C3F)CO)C4=CC=CC=C4	354.419				lincs	LSM-40591;	;formula	C21H23FN2O2
chebi:82880				N-acyltetradecaphytosphingosine		N-acyl C14-phytosphingosine	C15H30NO4R	CCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O	tetradecaphytoceramide		chebi:17761	chebi:84403		formula	C15H30NO4R
chebi:18855				1,2,3,4-tetrachlorobenzene		1,2,3,4-Tetrachlorbenzol	InChI=1S/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H	C6H2Cl4	1,2,3,4-benzene tetrachloride	Clc1ccc(Cl)c(Cl)c1Cl	1,2,3,4-tetrachlorobenzene	GBDZXPJXOMHESU-UHFFFAOYSA-N	215.89088		chebi:26888		um-bbd_compid	c0734;	;kegg	C18236;	;gmelin	3772;	;formula	C6H2Cl4;	;cas	634-66-2;	;beilstein	1910025;	;pmid	23780226;	;reaxys	1910025
chebi:113826				1-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-cyclohexylurea		InChI=1S/C31H42N4O6/c1-20-15-35(21(2)18-36)30(37)25-14-24(33-31(38)32-23-7-5-4-6-8-23)10-12-26(25)41-29(20)17-34(3)16-22-9-11-27-28(13-22)40-19-39-27/h9-14,20-21,23,29,36H,4-8,15-19H2,1-3H3,(H2,32,33,38)/t20-,21-,29-/m1/s1	C31H42N4O6	WHPNVWBFVYVCKA-GVNDJSPXSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	566.690				lincs	LSM-25258;	;formula	C31H42N4O6
chebi:101430				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		530.570	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCCC6=CC=CC=C6	C30H30N2O7	WERZBRNJFLNQTM-AVRHNVJQSA-N	InChI=1S/C30H30N2O7/c33-16-27-29-23(14-21(38-27)15-28(34)31-11-10-18-4-2-1-3-5-18)22-13-20(7-9-24(22)39-29)32-30(35)19-6-8-25-26(12-19)37-17-36-25/h1-9,12-13,21,23,27,29,33H,10-11,14-17H2,(H,31,34)(H,32,35)/t21-,23-,27-,29+/m0/s1				lincs	LSM-12793;	;formula	C30H30N2O7
chebi:119934				5-(3-bromophenyl)-1-(furan-2-ylmethyl)-4-(5-methylfuran-2-carbonyl)pyrrolidine-2,3-dione		CC1=CC=C(O1)C(=O)C2C(N(C(=O)C2=O)CC3=CC=CO3)C4=CC(=CC=C4)Br	InChI=1S/C21H16BrNO5/c1-12-7-8-16(28-12)19(24)17-18(13-4-2-5-14(22)10-13)23(21(26)20(17)25)11-15-6-3-9-27-15/h2-10,17-18H,11H2,1H3	C21H16BrNO5	442.260	CMPPBELXEZZMGQ-UHFFFAOYSA-N				lincs	LSM-31377;	;formula	C21H16BrNO5
chebi:59320				Salmonella enterica sv. Minnesota LPS core oligosaccharide		3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[alpha-D-galactopyranosyl-(1->6)-[alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)]-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno -heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose	alpha-Kdo-(2->4)-[alpha-D-Gal-(1->6)-[alpha-D-Glu-(1->2)-alpha-D-Glc-(1->2)-alpha-D-Gal-(1->3)]-alpha-D-Glc-(1->3)-[L-alpha-D-Hep-(1->7)]-L-alpha-D-Hep4P-(1->3)-L-alpha-D-Hep4P-(1->5)]-alpha-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-GlcN1P	[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	InChI=1S/C79H138N2O78P4/c80-29-38(103)36(101)26(141-67(29)159-163(130,131)132)12-134-66-30(81)39(104)57(156-160(121,122)123)28(143-66)14-136-78(76(117)118)2-21(153-79(77(119)120)1-15(90)31(96)53(154-79)17(92)4-83)58(56(155-78)19(94)6-85)147-72-50(115)60(64(157-161(124,125)126)54(145-72)18(93)5-84)150-73-51(116)61(65(158-162(127,128)129)55(146-73)20(95)11-133-69-47(112)42(107)45(110)52(144-69)16(91)3-82)149-71-49(114)59(37(102)27(142-71)13-135-68-46(111)40(105)32(97)22(7-86)137-68)148-74-63(44(109)35(100)24(9-88)139-74)152-75-62(43(108)34(99)25(10-89)140-75)151-70-48(113)41(106)33(98)23(8-87)138-70/h15-75,82-116H,1-14,80-81H2,(H,117,118)(H,119,120)(H2,121,122,123)(H2,124,125,126)(H2,127,128,129)(H2,130,131,132)/t15-,16+,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33-,34-,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47+,48-,49-,50+,51+,52-,53-,54-,55-,56-,57-,58-,59+,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73-,74-,75-,78-,79-/m1/s1	WGRNNZCUXGUHRJ-TUCDDBJISA-N	C79H138N2O78P4	3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)-[alpha-D-galactosyl-(1->6)-[alpha-D-glucosyl-(1->2)-alpha-D-glucosyl-(1->2)-alpha-D-galactosyl-(1->3)]-alpha-D-glucosyl-(1->3)-[L-glycero-alpha-D-manno-heptosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno -heptosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->6)-4-O-phosphono-beta-D-glucosaminyl-(1->6)-1-O-phosphono-alpha-D-glucosamine	2487.80270	alpha-Kdop-(2->4)-[alpha-D-Galp-(1->6)-[alpha-D-Glup-(1->2)-alpha-D-Glcp-(1->2)-alpha-D-Galp-(1->3)]-alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)]-alpha-Kdop-(2->6)-beta-D-GlcpN4P-(1->6)-alpha-D-GlcpN1P	Salmonella enterica R1 core				pmid	12716894;	;formula	C79H138N2O78P4
chebi:79080				lactose 6-phosphate(2-)		ITPHOIFCAFNCLL-QKKXKWKRSA-L	6-O-phosphonato-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	lactose 6-phosphate	4-O-(6-O-phosphonato-beta-D-galactopyranosyl)-D-glucopyranose	420.26160	OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O	C12H21O14P	InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1				metacyc	CPD-15973;	;formula	C12H21O14P
chebi:118097				N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]ethyl]-2-(4-morpholinyl)acetamide		488.501	InChI=1S/C22H31F3N4O5/c23-22(24,25)15-1-3-16(4-2-15)27-21(32)28-18-6-5-17(34-19(18)14-30)7-8-26-20(31)13-29-9-11-33-12-10-29/h1-4,17-19,30H,5-14H2,(H,26,31)(H2,27,28,32)/t17-,18+,19+/m0/s1	LVBUYUBXUUEMDY-IPMKNSEASA-N	C1C[C@H]([C@H](O[C@@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	C22H31F3N4O5		chebi:22475		lincs	LSM-29546;	;formula	C22H31F3N4O5
chebi:3250				Byakangelicin		PKRPFNXROFUNDE-LLVKDONJSA-N	Byakangelicin	334.321	COc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2oc(=O)ccc12	C17H18O7	InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1				cas	482-25-7;	;kegg	C09141;	;knapsack	C00002453;	;formula	C17H18O7
chebi:110593				1-[(4R,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C28H39N5O5	InChI=1S/C28H39N5O5/c1-19-15-33(26(34)17-31(3)4)20(2)18-38-24-13-12-22(30-28(36)29-21-10-8-7-9-11-21)14-23(24)27(35)32(5)16-25(19)37-6/h7-14,19-20,25H,15-18H2,1-6H3,(H2,29,30,36)/t19-,20+,25-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	525.641	XWLPDPDFVWQKHJ-DFIYOIEZSA-N		chebi:24995		lincs	LSM-22038;	;formula	C28H39N5O5
chebi:113386				(8S,9S)-9-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC(=CC=C3)O)N=N2)[C@@H](C)CO	C23H35N5O4	445.556	InChI=1S/C23H35N5O4/c1-17-11-28(18(2)15-29)23(31)8-5-9-27-13-20(24-25-27)16-32-22(17)14-26(3)12-19-6-4-7-21(30)10-19/h4,6-7,10,13,17-18,22,29-30H,5,8-9,11-12,14-16H2,1-3H3/t17-,18-,22+/m0/s1	HYDPWGICXZADLJ-NPPFBWRTSA-N		chebi:24995		lincs	LSM-24796;	;formula	C23H35N5O4
chebi:83335				triazoxide		7-chloro-3-(1H-imidazol-1-yl)-1,2,4-benzotriazine 1-oxide	[O-][n+]1nc(nc2ccc(Cl)cc12)-n1ccnc1	IQGKIPDJXCAMSM-UHFFFAOYSA-N	C10H6ClN5O	247.64100	InChI=1S/C10H6ClN5O/c11-7-1-2-8-9(5-7)16(17)14-10(13-8)15-4-3-12-6-15/h1-6H	7-chloro-3-imidazol-1-yl-1,2,4-benzotriazine 1-oxide				pdbechem	triazoxide;	;formula	C10H6ClN5O;	;cas	72459-58-6;	;patent	DE2802488	US4239760;	;reaxys	617803;	;pmid	25269251
chebi:27566		chebi:2234	chebi:20756		6-prenylnaringenin		CC(C)=CCc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1	InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3/t17-/m0/s1	sophoraflavanone B	C20H20O5	(2S)-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one	340.36980	YHWNASRGLKJRJJ-KRWDZBQOSA-N		chebi:38739		cas	68236-13-5;	;knapsack	C00000997;	;reaxys	6233280;	;formula	C20H20O5
chebi:30198				dichloridooxygen		dichlorooxidane	InChI=1S/Cl2O/c1-3-2	Chlorine monoxide	[OCl2]	Cl2O	dichloridooxygen	Dichlorine monoxide	86.90480	RCJVRSBWZCNNQT-UHFFFAOYSA-N	ClOCl				cas	7791-21-1;	;gmelin	1340;	;formula	Cl2O
chebi:122489				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		389.446	InChI=1S/C20H27N3O5/c24-13-18-17(23-20(26)15-5-9-27-10-6-15)2-1-16(28-18)11-19(25)22-12-14-3-7-21-8-4-14/h1-4,7-8,15-18,24H,5-6,9-13H2,(H,22,25)(H,23,26)/t16-,17-,18-/m0/s1	ZNNAKNJWDLOPKK-BZSNNMDCSA-N	C1COCCC1C(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC=NC=C3	C20H27N3O5				lincs	LSM-33932;	;formula	C20H27N3O5
chebi:100331				2-[(2R,4aR,12aR)-8-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-chlorophenyl)methyl]acetamide		VDMGESCZGFUZFC-PFATUAPWSA-N	InChI=1S/C29H32ClN5O6/c1-16-27(17(2)41-34-16)33-29(38)32-20-8-11-24-22(12-20)28(37)35(3)23-10-9-21(40-25(23)15-39-24)13-26(36)31-14-18-4-6-19(30)7-5-18/h4-8,11-12,21,23,25H,9-10,13-15H2,1-3H3,(H,31,36)(H2,32,33,38)/t21-,23-,25+/m1/s1	C29H32ClN5O6	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@@H](O4)CC(=O)NCC5=CC=C(C=C5)Cl)N(C3=O)C	582.048				lincs	LSM-11706;	;formula	C29H32ClN5O6
chebi:118519				2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]ethyl]benzamide		C23H25F4N3O4	483.457	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)C2=CC=CC=C2F)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	InChI=1S/C23H25F4N3O4/c24-18-4-2-1-3-17(18)21(32)28-12-11-16-9-10-19(20(13-31)34-16)30-22(33)29-15-7-5-14(6-8-15)23(25,26)27/h1-8,16,19-20,31H,9-13H2,(H,28,32)(H2,29,30,33)/t16-,19-,20+/m1/s1	VDBDKUPLXIXHLN-AHRSYUTCSA-N				lincs	LSM-29968;	;formula	C23H25F4N3O4
chebi:111398				5-nitro-2-[(phenylmethyl)amino]benzoic acid [2-(cyclohexylamino)-2-oxoethyl] ester		411.452	PIOGBLCJURIDAW-UHFFFAOYSA-N	C22H25N3O5	InChI=1S/C22H25N3O5/c26-21(24-17-9-5-2-6-10-17)15-30-22(27)19-13-18(25(28)29)11-12-20(19)23-14-16-7-3-1-4-8-16/h1,3-4,7-8,11-13,17,23H,2,5-6,9-10,14-15H2,(H,24,26)	C1CCC(CC1)NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NCC3=CC=CC=C3				lincs	LSM-22854;	;formula	C22H25N3O5
chebi:109283				9-(1H-indol-3-yl)acridine		C1=CC=C2C(=C1)C(=CN2)C3=C4C=CC=CC4=NC5=CC=CC=C53	GDVZXLBQMLKZDB-UHFFFAOYSA-N	C21H14N2	294.350	InChI=1S/C21H14N2/c1-4-10-18-14(7-1)17(13-22-18)21-15-8-2-5-11-19(15)23-20-12-6-3-9-16(20)21/h1-13,22H				lincs	LSM-20680;	;formula	C21H14N2
chebi:100689				1-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-3-propan-2-ylurea		RKCCKXKETMZMSY-HBNTYKKESA-N	CC(C)NC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CCN	259.346	InChI=1S/C12H25N3O3/c1-8(2)14-12(17)15-10-4-3-9(5-6-13)18-11(10)7-16/h8-11,16H,3-7,13H2,1-2H3,(H2,14,15,17)/t9-,10+,11+/m0/s1	C12H25N3O3				lincs	LSM-12063;	;formula	C12H25N3O3
chebi:110464				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		C18H26N2O6S	CCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	398.476	XIBRYEMUGCVBEH-BMGTVUPLSA-N	InChI=1S/C18H26N2O6S/c1-3-6-19-17(22)9-12-8-14-13-7-11(20-27(2,23)24)4-5-15(13)26-18(14)16(10-21)25-12/h4-5,7,12,14,16,18,20-21H,3,6,8-10H2,1-2H3,(H,19,22)/t12-,14-,16+,18+/m0/s1		chebi:35358		lincs	LSM-21911;	;formula	C18H26N2O6S
chebi:101725				3-(4-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S,3R)-3-methoxy-2-methyl-4-[methyl-[(1-methyl-4-imidazolyl)sulfonyl]amino]butyl]urea		485.575	C21H32FN5O5S	C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)S(=O)(=O)C2=CN(C=N2)C)OC	InChI=1S/C21H32FN5O5S/c1-15(19(32-5)11-26(4)33(30,31)20-12-25(3)14-23-20)10-27(16(2)13-28)21(29)24-18-8-6-17(22)7-9-18/h6-9,12,14-16,19,28H,10-11,13H2,1-5H3,(H,24,29)/t15-,16-,19-/m0/s1	APPCZAALLCDYNG-BXWFABGCSA-N				lincs	LSM-13087;	;formula	C21H32FN5O5S
chebi:3303		chebi:51904		calcein am		CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)Cc1cc2c(Oc3cc(OC(C)=O)c(CN(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)cc3C22OC(=O)c3ccccc23)cc1OC(C)=O	994.85712	BQRGNLJZBFXNCZ-UHFFFAOYSA-N	Calcein AM	C46H46N2O23	InChI=1S/C46H46N2O23/c1-25(49)60-21-64-41(55)17-47(18-42(56)65-22-61-26(2)50)15-31-11-35-39(13-37(31)68-29(5)53)70-40-14-38(69-30(6)54)32(12-36(40)46(35)34-10-8-7-9-33(34)45(59)71-46)16-48(19-43(57)66-23-62-27(3)51)20-44(58)67-24-63-28(4)52/h7-14H,15-24H2,1-6H3				cas	148504-34-1;	;kegg	C11257;	;formula	994.85712	C46H46N2O23
chebi:80172				Hydroxychlorobactene glucoside		C46H64O6	712.99680	GYOAOIUWKMSJGW-SAGFKILGSA-N	C\\C(CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C	InChI=1S/C46H64O6/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-29-40-38(7)28-27-37(6)39(40)8)19-13-21-34(3)22-14-23-35(4)25-16-30-46(9,10)52-45-44(50)43(49)42(48)41(31-47)51-45/h11-15,17-24,26-29,41-45,47-50H,16,25,30-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,29-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t41-,42-,43+,44-,45+/m1/s1				kegg	C15914;	;formula	C46H64O6
chebi:28827		chebi:26730	chebi:117		sparteine		[H][C@@]12CCCCN1C[C@@H]1C[C@H]2CN2CCCC[C@]12[H]	234.38042	SLRCCWJSBJZJBV-ZQDZILKHSA-N	lupinidine	InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1	Sparteine	[7S-(7alpha,7aalpha,14alpha,14abeta)]-dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine	sparteine	(-)-Sparteine	6beta,7alpha,9alpha,11alpha-pachycarpine	C15H26N2	l-sparteine	(7S,7aS,14S,14aR)-dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine				cas	90-39-1;	;kegg	C10783	D01041;	;gmelin	218976;	;formula	C15H26N2;	;beilstein	7744881	82447	5253541;	;drugbank	DB06727;	;knapsack	C00002236
chebi:99441				2-[(3S,6aS,8R,10aS)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-chlorophenyl)methyl]acetamide		VYCGBAYEGCCJIH-SGKWCMOWSA-N	C1C[C@H]2[C@@H](COC[C@H](CN2CC3=C(C=CC(=C3)F)F)O)O[C@H]1CC(=O)NCC4=CC=C(C=C4)Cl	C25H29ClF2N2O4	InChI=1S/C25H29ClF2N2O4/c26-18-3-1-16(2-4-18)11-29-25(32)10-21-6-8-23-24(34-21)15-33-14-20(31)13-30(23)12-17-9-19(27)5-7-22(17)28/h1-5,7,9,20-21,23-24,31H,6,8,10-15H2,(H,29,32)/t20-,21+,23-,24+/m0/s1	494.959				lincs	LSM-10820;	;formula	C25H29ClF2N2O4
chebi:71731				phosphatidylethanolamine 36:5 zwitterion		PE 36:5	C41H72NO8P	phosphatidylethanolamine(36:5)	PE(36:5)	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O		chebi:64612		formula	C41H72NO8P
chebi:106076				5-tert-butyl-3-(4-chlorophenyl)-7-(2-ethyl-1-imidazolyl)pyrazolo[1,5-a]pyrimidine		379.887	C21H22ClN5	CCC1=NC=CN1C2=CC(=NC3=C(C=NN23)C4=CC=C(C=C4)Cl)C(C)(C)C	InChI=1S/C21H22ClN5/c1-5-18-23-10-11-26(18)19-12-17(21(2,3)4)25-20-16(13-24-27(19)20)14-6-8-15(22)9-7-14/h6-13H,5H2,1-4H3	OZCBBWLHTWUDBQ-UHFFFAOYSA-N				lincs	LSM-17437;	;formula	C21H22ClN5
chebi:101491				N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C19H31N3O5S	413.533	DDFPKKGQTCCPIA-LBTNJELSSA-N	InChI=1S/C19H31N3O5S/c1-13-10-21(3)14(2)12-27-17-8-7-15(20-28(6,24)25)9-16(17)19(23)22(4)11-18(13)26-5/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14-,18+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-12854;	;formula	C19H31N3O5S
chebi:66182				taiwanhomoflavone A		COc1cc2oc(cc(=O)c2c(O)c1C)-c1ccc(OC)c(c1)-c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1	InChI=1S/C33H24O10/c1-15-25(41-3)14-28-31(32(15)39)23(38)13-27(42-28)17-6-9-24(40-2)19(10-17)29-20(35)11-21(36)30-22(37)12-26(43-33(29)30)16-4-7-18(34)8-5-16/h4-14,34-36,39H,1-3H3	BZHVWUXJPKVWAI-UHFFFAOYSA-N	580.53770	C33H24O10	2-{3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-4-methoxyphenyl}-5-hydroxy-7-methoxy-6-methyl-4H-chromen-4-one		chebi:25241		reaxys	8666542;	;formula	C33H24O10;	;pmid	10726874
chebi:76419				(11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-CoA(4-)		(11Z,14Z,17Z,20Z)-3-ketohexacosatetraenoyl-CoA(4-)	3-oxo-(11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA	C47H72N7O18P3S	3-keto-(11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA(4-)	(11Z,14Z,17Z,20Z)-3-ketohexacosatetraenoyl-coenzyme A(4-)	3-oxo-(11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA(4-)	(11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-coenzyme A(4-)	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	IRVMODBKXAVSDS-UGUUHRENSA-J	3-oxo-C26:4(omega-6)-CoA(4-)	InChI=1S/C47H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h8-9,11-12,14-15,17-18,33-34,36,40-42,46,58-59H,4-7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-4/b9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(11Z,14Z,17Z,20Z)-3-oxohexacosa-11,14,17,20-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	1148.09700		chebi:57347		formula	C47H72N7O18P3S
chebi:39911				(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-\{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzyl\}propyl]carbamate		(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzyl}propyl]carbamate	703.82486	(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-3-[(1,3-BENZODIOXOL-5-YLSULFONYL)(ISOBUTYL)AMINO]-2-HYDROXY-1-{4-[(2-METHYL-1,3-THIAZOL-4-YL)METHOXY]BENZYL}PROPYL]CARBAMATE	C33H41N3O10S2		chebi:23003	chebi:35358		pdbechem	385;	;formula	C33H41N3O10S2
chebi:107027				N-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		C31H45N3O7S	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	VOOFHSDUWYITSP-UITIVDIESA-N	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-42(5,38)39)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)30(36)17-25-12-7-6-8-13-25/h6-8,12-15,18,22-24,29,32,35H,9-11,16-17,19-21H2,1-5H3/t22-,23-,24-,29-/m0/s1	603.772		chebi:24995		lincs	LSM-18381;	;formula	C31H45N3O7S
chebi:117391				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]benzenesulfonamide		488.555	C24H28N2O7S	C1COCCN1C(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5	InChI=1S/C24H28N2O7S/c27-15-22-24-20(13-17(32-22)14-23(28)26-8-10-31-11-9-26)19-12-16(6-7-21(19)33-24)25-34(29,30)18-4-2-1-3-5-18/h1-7,12,17,20,22,24-25,27H,8-11,13-15H2/t17-,20-,22+,24+/m1/s1	CJNJMLGGDUQPOS-OITMPTDNSA-N		chebi:35358		lincs	LSM-28840;	;formula	C24H28N2O7S
chebi:27386		chebi:23250	chebi:3710		cinnamic acid		PhCH=CHCO2H	[H]C(=Cc1ccccc1)C(O)=O	benzenepropenoic acid	InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)	3-phenyl-2-propenoic acid	3-phenylprop-2-enoic acid	3-phenylpropenoic acid	Cinnamic acid	148.15862	WBYWAXJHAXSJNI-UHFFFAOYSA-N	benzylideneacetic acid	phenylacrylic acid	Zimtsaeure	3-phenylacrylic acid	beta-phenylacrylic acid	C9H8O2		chebi:23252		wikipedia	Cinnamic_acid;	;cas	621-82-9;	;kegg	C10438;	;hmdb	HMDB00567;	;gmelin	328659;	;formula	C9H8O2;	;beilstein	507757;	;pmid	24636064	19238838	7628877	24868863;	;reaxys	507757
chebi:16036		chebi:23987	chebi:4891	chebi:14226		ethyl (S)-3-hydroxyhexanoate		160.21084	LYRIITRHDCNUHV-ZETCQYMHSA-N	CCC[C@H](O)CC(=O)OCC	Ethyl (S)-3-hydroxyhexanoate	InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m0/s1	C8H16O3	ethyl (3S)-3-hydroxyhexanoate		chebi:23997		kegg	C03865;	;reaxys	5242430;	;formula	C8H16O3
chebi:97086				LSM-8465		517.684	C30H35N3O3S	RNIGAGNWOYTJAX-UGOHAPBYSA-N	InChI=1S/C30H35N3O3S/c1-5-10-21-13-9-14-23(17-21)28-27-24(20-33(26(27)15-16-34)37(36)30(2,3)4)18-25(32-28)29(35)31-19-22-11-7-6-8-12-22/h5-14,17-18,26,34H,15-16,19-20H2,1-4H3,(H,31,35)/t26-,37-/m0/s1	CC=CC1=CC=CC(=C1)C2=C3[C@@H](N(CC3=CC(=N2)C(=O)NCC4=CC=CC=C4)[S@@](=O)C(C)(C)C)CCO				lincs	LSM-8465;	;formula	C30H35N3O3S
chebi:16807		chebi:22029	chebi:12738	chebi:8940		S(6)-acetyldihydrolipoamide		C10H19NO2S2	S-Acetyldihydrolipoamide	ARGXEXVCHMNAQU-UHFFFAOYSA-N	6-S-Acetyldihydrolipoamide	CC(=O)SC(CCS)CCCCC(N)=O	InChI=1S/C10H19NO2S2/c1-8(12)15-9(6-7-14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)	S-[6-amino-6-oxo-1-(2-sulfanylethyl)hexyl] ethanethioate	249.39540		chebi:23750		kegg	C01136;	;formula	C10H19NO2S2
chebi:61339				5-hydroxypseudobaptigenin(1-)		5-hydroxy-3',4'-(methylenedioxy)isoflavone-7-olate	3-(1,3-benzodioxol-5-yl)-5-hydroxy-4H-1-benzopyran-4-on-7-olate	3-(1,3-benzodioxol-5-yl)-5-hydroxy-4-oxo-4H-chromen-7-olate	Oc1cc([O-])cc2occ(-c3ccc4OCOc4c3)c(=O)c12	InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2/p-1	5-hydroxypseudobaptigenin	C16H9O6	297.23910	5-hydroxypseudobaptigenin anion	BNFXYMBRFDJYCH-UHFFFAOYSA-M				formula	C16H9O6
chebi:68541				beta-D-Galp-(1->2)-beta-D-Galp		beta-D-galactosyl-(1->2)-beta-D-galactose	HIWPGCMGAMJNRG-VXWMIPRGSA-N	C12H22O11	OC[C@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O	InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12+/m1/s1	Galbeta1-2Galbeta	Galb1-2Galb	beta-D-galactopyranosyl-(1->2)-beta-D-galactopyranose	2-O-beta-D-galactopyranosyl-beta-D-galactopyranose	342.29650	beta-D-Gal-(1->2)-beta-D-Gal				reaxys	5290497;	;formula	C12H22O11;	;pmid	19443021	25568069
chebi:32111		chebi:49717		saccharin		2,3-Dihydro-3-oxobenzisosulphonazole	o-Benzoic sulfimide	1,2-Dihydro-2-ketobenzisosulphonazole	C7H5NO3S	2,3-Dihydro-3-oxobenzisosulfonazole	183.18500	O=C1NS(=O)(=O)c2ccccc12	Anhydro-o-sulfaminebenzoic acid	1,1-Dioxo-1,2-dihydro-benzo[d]isothiazol-3-one	o-Sulfobenzoic acid imide	Saccharin	Benzosulphimide	o-Benzosulfimide	Benzoic sulphimide	Saccharine	InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)	1,2-Benzisothiazolin-3-one 1,1-dioxide	Benzo-2-sulphimide	1,2-benzisothiazol-3(2H)-one 1,1-dioxide	Benzoic acid sulfimide	1,1-Dioxo-1,2-benzisothiazol-3(2H)-one	3-Hydroxybenzisothiazole-S,S-dioxide	Benzoylsulfonic Imide	Benzosulfimide	o-Sulfobenzimide	1,2-Dihydro-2-ketobenzisosulfonazole	1,2-Benzisothiazol-3(2H)-one 1,1-dioxide	Benzoic sulfimide	CVHZOJJKTDOEJC-UHFFFAOYSA-N	Saccharimide		chebi:90852		wikipedia	Saccharin;	;beilstein	6888;	;pdbechem	LSA;	;kegg	D01085;	;hmdb	HMDB29723;	;formula	C7H5NO3S;	;gmelin	4203;	;cas	81-07-2;	;reaxys	6888;	;pmid	24549104	24739358	24780866	24456165;	;metacyc	CPD-5581
chebi:72390				lysophosphatidylethanolamine zwitterion 20:0		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	LPE 20:0	LPE(20:0)	C25H51NO7P	508.6513	lysophosphatidylethanolamine (20:0)		chebi:67274		formula	C25H51NO7P
chebi:89408				PC(20:1(11Z)/16:1(9Z))		1-Eicosenoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	PC aa C36:2	InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h17,19-21,42H,6-16,18,22-41H2,1-5H3/b19-17-,21-20-/t42-/m1/s1	PC(20:1/16:1)	PC(20:1n9/16:1n7)	PC(20:1w9/16:1w7)	Phosphatidylcholine(20:1/16:1)	Lecithin	GPCho(20:1/16:1)	GPCho(20:1n9/16:1n7)	GPCho(20:1w9/16:1w7)	786.115	PC(36:2)	NZMJAZKGUFCMTN-NPCYKUJHSA-N	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(36:2)	(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(11Z)-icos-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(20:1w9/16:1w7)	GPCho(36:2)	C44H84NO8P	Phosphatidylcholine(20:1n9/16:1n7)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08299;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H84NO8P;	;pmid	24023812
chebi:29150				orthoperiodic acid		hexaoxoiodic(5-) acid	pentahydroxy-lambda(7)-iodanone	pentahydroxidooxidoiodine	InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)	H5IO6	[IO(OH)5]	TWLXDPFBEPBAQB-UHFFFAOYSA-N	227.94057	OI(O)(O)(O)(O)=O	orthoperiodic acid	pentahydrogen hexaoxoiodate(5-)				cas	10450-60-9;	;gmelin	49740;	;formula	H5IO6
chebi:113838				1-[[(2S,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea		QJWSWWKQIHLYJD-XLNZFTOWSA-N	InChI=1S/C26H36N4O4/c1-18-15-30(19(2)17-31)25(32)14-20-13-22(28(3)4)11-12-23(20)34-24(18)16-29(5)26(33)27-21-9-7-6-8-10-21/h6-13,18-19,24,31H,14-17H2,1-5H3,(H,27,33)/t18-,19+,24+/m0/s1	C26H36N4O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@H](C)CO	468.589				lincs	LSM-25270;	;formula	C26H36N4O4
chebi:103762				4-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		471.614	InChI=1S/C25H33N3O4S/c1-5-12-27(4)16-24-18(2)15-28(19(3)17-29)33(30,31)25-11-10-22(13-23(25)32-24)21-8-6-20(14-26)7-9-21/h6-11,13,18-19,24,29H,5,12,15-17H2,1-4H3/t18-,19+,24-/m1/s1	C25H33N3O4S	MGOWLZBQMGKWLP-YDIMBITNSA-N	CCCN(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=C(C=C3)C#N)[C@@H](C)CO)C		chebi:18379		lincs	LSM-15106;	;formula	C25H33N3O4S
chebi:90868				validamycin B		QYKWCMVFBWGYRE-XROCGEGMSA-N	InChI=1S/C20H35NO14/c22-2-5-1-7(12(27)15(30)10(5)25)21-9-11(26)6(3-23)19(17(32)14(9)29)35-20-18(33)16(31)13(28)8(4-24)34-20/h1,6-33H,2-4H2/t6-,7-,8+,9-,10+,11+,12-,13+,14-,15-,16-,17+,18+,19+,20-/m0/s1	C20H35NO14	(1R,2R,3S,4S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl beta-D-glucopyranoside	T-7545-B	Antibiotic T-7545-B	513.491	validamycin B	Val-B	[C@@H]1([C@@H]([C@H]([C@H](C=C1CO)N[C@@H]2[C@@H]([C@H]([C@@H]([C@H]([C@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O		chebi:83745		hmdb	HMDB36593;	;formula	C20H35NO14;	;cas	102583-47-1;	;metacyc	CPD-18790;	;pmid	5549382	22961651;	;reaxys	5187663
chebi:52394				lanosteryl ester		lanosteryl ester	453.71960	lanosterol esters	lanosteryl esters	C31H49O2R	[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC([*])=O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C	lanosterol ester		chebi:35915		formula	C31H49O2R
chebi:71013				perampanel		InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H	E2007	perampanel	ER-155055-90	perampanelum	PRMWGUBFXWROHD-UHFFFAOYSA-N	2-(6'-oxo-1'-phenyl-1',6'-dihydro-2,3'-bipyridin-5'-yl)benzonitrile	C23H15N3O	E 2007	O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N	3-(2-Cyanophenyl)-5-(2-pyridyl)-1-phenyl-1,2-dihydropyridin-2-one	Fycompa	349.38470		chebi:18379		wikipedia	Perampanel;	;kegg	D08964;	;formula	C23H15N3O;	;cas	380917-97-5;	;patent	WO2006107859	WO2008111590	US2009088574	EP1875912	US2008108603;	;pmid	22905878	23114872	21686307	22433907	22517103	22788917	22913800	22905857	23093905	21635236	22161845	22650169	22222634	22843280	22776828	21883097;	;reaxys	11343244
chebi:31358				carindacillin sodium		516.54100	Geocillin	QFWPXOXWAUAYAB-XZVIDJSISA-M	indanyl carbenicillin sodium salt	Carbenicillin indanyl sodium	[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccc2CCCc2c1)c1ccccc1)C([O-])=O	InChI=1S/C26H26N2O6S.Na/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17;/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32);/q;+1/p-1/t18?,19-,20+,23-;/m1./s1	C26H25N2NaO6S	sodium (2S,5R,6R)-6-{[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	sodium 6beta-[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanamido]-2,2-dimethylpenam-3alpha-carboxylate	Carindacillin sodium	C26H25N2O6S.Na	sodium 5-indanylcarbenicillin	sodium 6beta-{2-[(2,3-dihydro-1H-inden-5-yloxy)carbonyl]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate				cas	26605-69-6;	;kegg	C12712	D01283;	;formula	C26H25N2O6S.Na	C26H25N2NaO6S
chebi:36429				9bH-perimidine		C1=CC2=CC=CC3=NC=NC(=C1)C23	PQHUBOXHFILTPO-UHFFFAOYSA-N	9bH-perimidine	InChI=1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7,11H	C11H8N2	168.19470		chebi:36430		formula	C11H8N2
chebi:101762				N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-4-oxanecarboxamide		BDFFQCHCBQOAPA-YQVWRLOYSA-N	COC1=CC=CC=C1S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)C3CCOCC3	C21H32N2O7S	456.555	InChI=1S/C21H32N2O7S/c1-28-18-4-2-3-5-20(18)31(26,27)23-17-7-6-16(30-19(17)14-24)8-11-22-21(25)15-9-12-29-13-10-15/h2-5,15-17,19,23-24H,6-14H2,1H3,(H,22,25)/t16-,17+,19+/m0/s1				lincs	LSM-13124;	;formula	C21H32N2O7S
chebi:110972				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		576.750	InChI=1S/C29H44N4O6S/c1-21-17-33(22(2)20-34)29(35)26-16-25(31-40(5,36)37)9-10-27(26)39-23(3)8-6-7-15-38-28(21)19-32(4)18-24-11-13-30-14-12-24/h9-14,16,21-23,28,31,34H,6-8,15,17-20H2,1-5H3/t21-,22+,23-,28+/m1/s1	GAZXHMFIMHCKKU-KRHPZPPWSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	C29H44N4O6S		chebi:24995		lincs	LSM-22416;	;formula	C29H44N4O6S
chebi:121848				6-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-b]thiazole		C1CSC2=NC(=CN21)C3=CC=C(C=C3)Cl	C11H9ClN2S	RMVBKVLYENHZTQ-UHFFFAOYSA-N	InChI=1S/C11H9ClN2S/c12-9-3-1-8(2-4-9)10-7-14-5-6-15-11(14)13-10/h1-4,7H,5-6H2	236.722				lincs	LSM-33291;	;formula	C11H9ClN2S
chebi:69996				combretanone B		C[C@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)[C@@]4(C)CO	KIGVCZYFPXRACV-WRPPEDOYSA-N	C30H50O6	506.71440	(23R*,24S*)-7beta,23,24,25,28-pentahydroxy-9beta,19-cyclolanostan-3-one	InChI=1S/C30H50O6/c1-17(13-20(33)24(35)25(2,3)36)18-7-9-28(6)23-19(32)14-21-26(4,16-31)22(34)8-10-29(21)15-30(23,29)12-11-27(18,28)5/h17-21,23-24,31-33,35-36H,7-16H2,1-6H3/t17-,18-,19+,20-,21+,23+,24+,26+,27-,28+,29-,30+/m1/s1		chebi:36130		pmid	21265555;	;formula	C30H50O6;	;reaxys	21312864
chebi:61198				N-acetyl-D-penicillamine		N-acetyl-2-amino-3-mercapto-3-methylbutansaeure	InChI=1S/C7H13NO3S/c1-4(9)8-5(6(10)11)7(2,3)12/h5,12H,1-3H3,(H,8,9)(H,10,11)/t5-/m0/s1	N-acetyl-3-sulfanyl-D-valine	191.24800	N-acetyl-3-mercapto-D-valine	C7H13NO3S	CC(=O)N[C@@H](C(O)=O)C(C)(C)S	MNNBCKASUFBXCO-YFKPBYRVSA-N	N-acetylpenicillamine		chebi:21501		cas	15537-71-0;	;pmid	10522714	13761469	16210394	5656515	8768726;	;formula	C7H13NO3S;	;reaxys	1724742
chebi:110293				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(propylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C22H30N2O5	402.485	InChI=1S/C22H30N2O5/c1-2-7-23-20(26)11-15-10-17-16-9-14(24-21(27)8-13-3-4-13)5-6-18(16)29-22(17)19(12-25)28-15/h5-6,9,13,15,17,19,22,25H,2-4,7-8,10-12H2,1H3,(H,23,26)(H,24,27)/t15-,17-,19+,22+/m1/s1	ZXIOEXCQTCPDNZ-XUAYLNFESA-N	CCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4				lincs	LSM-21742;	;formula	C22H30N2O5
chebi:125638				2-[[2-(dimethylamino)phenyl]thio]-5-iodoaniline		InChI=1S/C14H15IN2S/c1-17(2)12-5-3-4-6-14(12)18-13-8-7-10(15)9-11(13)16/h3-9H,16H2,1-2H3	370.253	CN(C)C1=CC=CC=C1SC2=C(C=C(C=C2)I)N	C14H15IN2S	COBLYPQGPJLXQK-UHFFFAOYSA-N		chebi:35683		lincs	LSM-37198;	;formula	C14H15IN2S
chebi:117623				N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		595.793	BJJOMMAJAORXGV-KRHPZPPWSA-N	C30H49N3O7S	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h14-15,17,21-24,28,31,34H,6-13,16,18-20H2,1-5H3/t21-,22+,23-,28+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3		chebi:24995		lincs	LSM-29072;	;formula	C30H49N3O7S
chebi:85078				dapagliflozin		408.87300	CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	dapagliflozin	BMS 512148	InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1	(1S)-1,5-anhydro-1-[4-chloro-3-(4-ethoxybenzyl)phenyl]-D-glucitol	JVHXJTBJCFBINQ-ADAARDCZSA-N	BMS-512148	C21H25ClO6	(2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6- (hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol		chebi:35618		wikipedia	Dapagliflozin;	;kegg	D08897;	;formula	C21H25ClO6;	;cas	461432-26-8;	;drugbank	DB06292;	;pmid	25557661	25438821	25516459	25609661	23724409	25418019	25421015	25351341	25592197	25694411	25678954	24840612	25648671	25560982	25671589	25710563	25200570	25688893	25688892;	;reaxys	11966426
chebi:86702				lignin cw compound-195		C14H18O6	CC(C1=CC(=C(C(=C1)OC)OC(C)=O)OC)OC(C)=O	GJHNCYKJCHTMNB-UHFFFAOYSA-N	InChI=1S/C14H18O6/c1-8(19-9(2)15)11-6-12(17-4)14(20-10(3)16)13(7-11)18-5/h6-8H,1-5H3	282.110338296		chebi:36054		formula	C14H18O6
chebi:95026				LSM-6260		InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1	C26H35N3O5	NXNRAECHCJZNRF-JBACZVJFSA-N	CC(C)C[C@H]1C2=C(C[C@@H]3N1C(=O)[C@@H](NC3=O)CCC(=O)OC(C)(C)C)C4=C(N2)C=C(C=C4)OC	469.574				lincs	LSM-6260;	;formula	C26H35N3O5
chebi:1309				25-Hydroxy-24-epi-brassinolide		IGZXDKCXHICLQE-LSYAKQBXSA-N	C[C@H]([C@@H](O)[C@H](O)[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C	C28H48O7	InChI=1S/C28H48O7/c1-14(23(31)24(32)15(2)26(3,4)34)17-7-8-18-16-13-35-25(33)20-11-21(29)22(30)12-28(20,6)19(16)9-10-27(17,18)5/h14-24,29-32,34H,7-13H2,1-6H3/t14-,15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,27+,28+/m0/s1	25-Hydroxy-24-epi-brassinolide	496.678				kegg	C11050;	;formula	C28H48O7
chebi:98082				N-[(5R,6S,9R)-5-methoxy-8-(2-methoxyacetyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C21H33N3O7S	ALCDIEWMKTXBKO-KHYOSLBOSA-N	InChI=1S/C21H33N3O7S/c1-14-10-24(20(25)13-29-4)15(2)12-31-18-9-16(22-32(6,27)28)7-8-17(18)21(26)23(3)11-19(14)30-5/h7-9,14-15,19,22H,10-13H2,1-6H3/t14-,15+,19-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	471.570		chebi:24995		lincs	LSM-9461;	;formula	C21H33N3O7S
chebi:109581				3-[[(2,4-dichloroanilino)-sulfanylidenemethyl]amino]-4-methylbenzoic acid		355.241	C15H12Cl2N2O2S	CC1=C(C=C(C=C1)C(=O)O)NC(=S)NC2=C(C=C(C=C2)Cl)Cl	InChI=1S/C15H12Cl2N2O2S/c1-8-2-3-9(14(20)21)6-13(8)19-15(22)18-12-5-4-10(16)7-11(12)17/h2-7H,1H3,(H,20,21)(H2,18,19,22)	HXPZIFSWLLXYFM-UHFFFAOYSA-N				lincs	LSM-21009;	;formula	C15H12Cl2N2O2S
chebi:95194				(6R)-7-[(2-amino-1-oxo-2-phenylethyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		QYIYFLOTGYLRGG-RPFQZYLTSA-N	C1C(=C(N2[C@H](S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl	C15H14ClN3O4S	InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9?,10?,14-/m1/s1	367.809		chebi:23066		lincs	LSM-6481;	;formula	C15H14ClN3O4S
chebi:105806				3-methoxy-9H-carbazole		InChI=1S/C13H11NO/c1-15-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13/h2-8,14H,1H3	197.233	COC1=CC2=C(C=C1)NC3=CC=CC=C32	C13H11NO	BISIQSCKDZYPLR-UHFFFAOYSA-N				lincs	LSM-17167;	;formula	C13H11NO
chebi:95105				4-ethyl-2-methoxy-3-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxaline		307.390	C19H21N3O	InChI=1S/C19H21N3O/c1-3-22-15-12-8-7-11-14(15)20-18-17(22)16(19(21-18)23-2)13-9-5-4-6-10-13/h4-12,16-18,20H,3H2,1-2H3	ASCBUEVCEVGOFP-UHFFFAOYSA-N	CCN1C2C(C(=NC2NC3=CC=CC=C31)OC)C4=CC=CC=C4		chebi:23763		lincs	LSM-6366;	;formula	C19H21N3O
chebi:31292				bismuth subgallate		gallic acid bismuth basic salt	394.09138	O[Bi]1Oc2cc(cc(O)c2O1)C(O)=O	Wismutgallathydroxid	2,7-dihydroxy-1,3,2-benzodioxabismole-5-carboxylic acid	JAONZGLTYYUPCT-UHFFFAOYSA-K	bismuth subgallate	basisches Wismutgallat	C7H5BiO6	InChI=1S/C7H6O5.Bi.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;;/h1-2,8-10H,(H,11,12);;1H2/q;+3;/p-3	Dermatol	basic bismuth 3,4,5-trihydroxybenzoate				cas	99-26-3;	;kegg	D01398;	;formula	C7H5BiO6
chebi:96959				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-2-naphthalenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC4=CC=CC=C4C=C3)[C@H](C)CO	InChI=1S/C26H35N5O5S/c1-19-15-30(20(2)17-32)26(33)9-6-12-31-23(14-27-28-31)18-36-25(19)16-29(3)37(34,35)24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13-14,19-20,25,32H,6,9,12,15-18H2,1-3H3/t19-,20-,25-/m1/s1	C26H35N5O5S	529.654	KFMYUMLTCHBBFY-UMEGOILYSA-N				lincs	LSM-8338;	;formula	C26H35N5O5S
chebi:41139		chebi:12531	chebi:41134		N,N,N-trimethylglycinium		[N+](C)(C)(C)CC(=O)O	C5H12NO2	KWIUHFFTVRNATP-UHFFFAOYSA-O	118.154	InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1	TRIMETHYL GLYCINE	carboxy-N,N,N-trimethylmethanaminium		chebi:35267		pdbechem	BET;	;gmelin	324712;	;formula	C5H12NO2	118.154;	;beilstein	1758492;	;drugbank	DB04455;	;reaxys	1758492;	;ecmdb	ECMDB04024
chebi:5005				fenoprofen calcium		C30H30CaO8	calcium (+-)--phenoxyhydratropate dihydrate	InChI=1S/2C15H14O3.Ca.2H2O/c2*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;;;/h2*2-11H,1H3,(H,16,17);;2*1H2/q;;+2;;/p-2	calcium (+-)-2-(3-phenoxyphenyl)propionate dihydrate	calcium 2-(m-phenoxyphenyl)propionate dihydrate	fenoprofen calcium	calcium alpha-(m-phenoxyphenyl)propionate dihydrate	calcium alpha-methyl-3-phenoxybenzeneacetate dihydrate	fenoprofen calcium salt dihydrate	O.O.[Ca++].CC(C([O-])=O)c1cccc(Oc2ccccc2)c1.CC(C([O-])=O)c1cccc(Oc2ccccc2)c1	fenoprofen calcium 2H2O	fenoprofen calcium dihydrate	558.63200	(+-)-alpha-methyl-3-phenoxybenzeneacetic acid calcium salt dihydrate	LZPBLUATTGKZBH-UHFFFAOYSA-L	calcium 2-(3-phenoxyphenyl)propionate dihydrate	fenoprofen calcium hydrate				cas	53746-45-5;	;drugbank	DB00573;	;kegg	D00968;	;reaxys	7614244;	;formula	C30H30CaO8
chebi:78828				ascr#4		InChI=1S/C18H32O10/c1-8(20)4-5-9(2)25-17-12(6-11(21)10(3)26-17)27-18-16(24)15(23)14(22)13(7-19)28-18/h9-19,21-24H,4-7H2,1-3H3/t9-,10+,11-,12-,13-,14-,15+,16-,17-,18-/m1/s1	HFJWZOCWIUZTNY-WLJKUCSMSA-N	408.44070	C18H32O10	C[C@H](CCC(C)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	(2R)-5-oxohexan-2-yl 3,6-dideoxy-2-O-beta-D-glucopyranosyl-alpha-L-arabino-hexopyranoside	(-)-5R-(3'-O-[beta-D-glucosyl]-3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2-hexanone		chebi:51867		cas	1255514-32-9;	;smid	ascr%234;	;pmid	19665885	19496754	22701701	22239548	21423575	20151418	22665789	19649780	19346493	21959166	20135027	18650807;	;formula	C18H32O10;	;reaxys	23084288
chebi:75233				(8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoate		C20H31O4	CCCCC\\C=C/C[C@@H]1O[C@H]1\\C=C\\[C@H](O)C\\C=C/CCCC([O-])=O	InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17-,18+,19+/m1/s1	(8R)-hydroxy-(11S,12S)-epoxyeicosa-(5Z,9E,14Z)-trienoate	(5Z,8R,9E)-8-hydroxy-10-{(2S,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,9-dienoate	(5Z,8R,9E,11S,12S,14Z)-8-hydroxy-11,12-epoxyeicosa-5,9,14-trienoate	SGTUOBURCVMACZ-MEVKQHDMSA-M	335.45770		chebi:57560	chebi:131871		pmid	12881489;	;formula	C20H31O4
chebi:111006				maltose 6'-phosphate		4-O-(6-O-phosphono-alpha-D-glucopyranosyl)-D-glucopyranose	6-O-phosphono-alpha-D-glucopyranosyl-(1->4)-D-glucopyranose	C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(O)(=O)O)O)O)O)O)O)O	ITPHOIFCAFNCLL-PICCSMPSSA-N	maltose 6'-monophosphate	C12H23O14P	InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1	422.277				kegg	G10519;	;metacyc	CPD-15982;	;formula	C12H23O14P
chebi:17053		chebi:6193	chebi:40942	chebi:40853	chebi:21247	chebi:40913	chebi:40900		L-aspartic acid		D	(2S)-2-aminobutanedioic acid	ASPARTIC ACID	L-aspartic acid	L-Aspartic acid	N[C@@H](CC(O)=O)C(O)=O	L-Asparaginsaeure	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1	Asp	CKLJMWTZIZZHCS-REOHCLBHSA-N	(S)-2-aminosuccinic acid	(S)-2-aminobutanedioic acid	133.10270	2-Aminosuccinic acid	C4H7NO4		chebi:22658	chebi:83813	chebi:22660	chebi:15705		pdbechem	ASP;	;kegg	C00049	D00013;	;formula	C4H7NO4;	;beilstein	1723530;	;metacyc	L-ASPARTATE;	;knapsack	C00001342;	;pmid	22770225	21359215	11568288;	;cas	56-84-8;	;hmdb	HMDB00191;	;ecmdb	ECMDB00191;	;gmelin	3333;	;drugbank	DB00128;	;ymdb	YMDB00896;	;reaxys	1723530
chebi:69820				12-deoxyphorbol-13-hexadecanoate		12-Deoxyphorbol 13-palmitate	(1aR,1bS,4aR,7aS,7bR,8R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl palmitate	586.84210	C36H58O6	[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(=O)CCCCCCCCCCCCCCC)[C@@]2([H])C1(C)C	QUVRUINWOFZNJL-IEIRSVMLSA-N	InChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(38)42-35-22-26(3)36(41)28(31(35)33(35,4)5)21-27(24-37)23-34(40)29(36)20-25(2)32(34)39/h20-21,26,28-29,31,37,40-41H,6-19,22-24H2,1-5H3/t26-,28+,29-,31-,34-,35+,36-/m1/s1		chebi:37532		pmid	21534540;	;formula	C36H58O6
chebi:114793				1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methyl-1-piperidinyl)ethyl]thiourea		InChI=1S/C16H24ClN3OS/c1-12-5-8-20(9-6-12)10-7-18-16(22)19-13-3-4-15(21-2)14(17)11-13/h3-4,11-12H,5-10H2,1-2H3,(H2,18,19,22)	CC1CCN(CC1)CCNC(=S)NC2=CC(=C(C=C2)OC)Cl	C16H24ClN3OS	LWULRPYIMPIYQD-UHFFFAOYSA-N	341.901				lincs	LSM-26255;	;formula	C16H24ClN3OS
chebi:129380				(1R,2aS,8bS)-1-(hydroxymethyl)-N-propan-2-yl-2-(2-pyridinylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		366.458	InChI=1S/C21H26N4O2/c1-14(2)23-21(27)25-12-18-20(16-8-3-4-9-17(16)25)19(13-26)24(18)11-15-7-5-6-10-22-15/h3-10,14,18-20,26H,11-13H2,1-2H3,(H,23,27)/t18-,19+,20+/m1/s1	C21H26N4O2	CC(C)NC(=O)N1C[C@@H]2[C@@H]([C@@H](N2CC3=CC=CC=N3)CO)C4=CC=CC=C41	VLZSOFFJGXHIAQ-AABGKKOBSA-N				lincs	LSM-40931;	;formula	C21H26N4O2
chebi:28406		chebi:7126	chebi:21520		N-acetyl-D-glucosamine 4-sulfate		N-acetyl-D-glucosamine 4-sulfate	N-Acetyl-D-glucosamine 4-sulfate	C8H15NO9S		chebi:28448		kegg	C05374;	;formula	C8H15NO9S
chebi:17450		chebi:10488	chebi:12807		cis-4-coumaric acid		164.15802	OC(=O)\\C=C/c1ccc(O)cc1	(Z)-p-hydroxycinnamic acid	cis-p-coumarinic acid	cis-p-Coumarate	(Z)-p-coumaric acid	cis-p-hydroxycinnamic acid	C9H8O3	NGSWKAQJJWESNS-UTCJRWHESA-N	(2Z)-3-(4-hydroxyphenyl)acrylic acid	(2Z)-3-(4-hydroxyphenyl)prop-2-enoic acid	cis-4-hydroxycinnamic acid	(Z)-3-(4-hydroxyphenyl)-2-propenoic acid	InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3-	cis-p-coumaric acid		chebi:36090		beilstein	2207382;	;kegg	C06738;	;formula	C9H8O3;	;cas	4501-31-9;	;reaxys	2207382;	;knapsack	C00038791
chebi:68915				2-hydroxy-(22-27)-hexanorcucurbita-1,5,16-triene-3,11,20-trione 2-O-beta-D-glucopyranoside		C30H40O9	InChI=1S/C30H40O9/c1-14(32)15-9-10-28(4)20-8-7-16-17(30(20,6)21(33)12-29(15,28)5)11-18(25(37)27(16,2)3)38-26-24(36)23(35)22(34)19(13-31)39-26/h7,9,11,17,19-20,22-24,26,31,34-36H,8,10,12-13H2,1-6H3/t17-,19-,20+,22-,23+,24-,26-,28+,29-,30+/m1/s1	(4R,9beta)-9,10,14-trimethyl-1,11,20-trioxo-4,9-cyclo-9,10-secopregna-2,5,16-trien-2-yl beta-D-glucopyranoside	544.63320	IWCKWAIXWURPAN-SQXHYVSRSA-N	CC(=O)C1=CC[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C		chebi:51867	chebi:22798		pmid	22044245;	;formula	C30H40O9;	;reaxys	22123599
chebi:34953				Ro 61-8048		Ro 61-8048	C17H15N3O6S2	NDPBMCKQJOZAQX-UHFFFAOYSA-N	421.450	COc1ccc(cc1OC)S(=O)(=O)Nc1nc(cs1)-c1cccc(c1)[N+]([O-])=O	InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)				cas	199666-03-0;	;kegg	C14126;	;formula	C17H15N3O6S2
chebi:79112				7-hydroxyheptanoic acid		InChI=1S/C7H14O3/c8-6-4-2-1-3-5-7(9)10/h8H,1-6H2,(H,9,10)	OCCCCCCC(O)=O	7-hydroxyheptanoic acid	PNAJBOZYCFSQDJ-UHFFFAOYSA-N	146.18430	omega-hydroxy enanthoic acid	omega-hydroxyheptanoic acid	C7H14O3		chebi:59202	chebi:59554	chebi:10615		cas	3710-42-7;	;agr	IND82078376;	;reaxys	1362595;	;formula	C7H14O3;	;lipid_maps_instance	LMFA01050019
chebi:53648		chebi:1409		3,5-dinitrosalicylic acid		3,5-Dinitro-2-hydroxybenzoic acid	DNSA	DNS	C7H4N2O7	OC(=O)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O	3,5-Dinitrosalicylate	3,5-dinitro-2-salicylic acid	3,5-Dinitrosalicylic acid	InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)	o-DNCP	2-hydroxy-3,5-dinitrobenzoic acid	228.11590	o-dinitrocarboxylphenol	LWFUFLREGJMOIZ-UHFFFAOYSA-N		chebi:25389		wikipedia	3\,5-Dinitrosalicylic acid;	;cas	609-99-4;	;kegg	C11319;	;gmelin	5309;	;formula	C7H4N2O7;	;beilstein	2220661;	;pmid	1650428	24612932	6182245	23103512	10919335;	;reaxys	2220661
chebi:72167				phosphatidylserine O-28:5(1-)		PS O-28:5	phosphatidylserine(O-28:5)	654.7914	PS(O-28:5)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	C34H57NO9P		chebi:68490		formula	C34H57NO9P
chebi:92884				1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2-furanylsulfonyl)piperazine		C1CN(CCN1S(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=CC=CO4	C16H18N2O7S2	414.456	FPCNUYLCAWTZRR-UHFFFAOYSA-N	InChI=1S/C16H18N2O7S2/c19-26(20,13-3-4-14-15(12-13)24-11-10-23-14)17-5-7-18(8-6-17)27(21,22)16-2-1-9-25-16/h1-4,9,12H,5-8,10-11H2				lincs	LSM-3123;	;formula	C16H18N2O7S2
chebi:71422				beta-D-Glcp-(1->6)-beta-D-Glcp		Glcb1-6Glcb	6-O-beta-D-glucopyranosyl-beta-D-glucopyranose	beta-D-glucosyl-(1->6)-beta-D-glucose	C12H22O11	beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranose	Glcbeta1-6Glcbeta	DLRVVLDZNNYCBX-LIZSDCNHSA-N	InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	beta-gentiobiose	342.29650	beta-D-Glc-(1->6)-beta-D-Glc				cas	554-91-6;	;kegg	C08240;	;chemspider	390156;	;pmid	19443021	25568069;	;formula	C12H22O11
chebi:93541				N-(cyclopropylmethoxy)-3,4,5-trifluoro-2-(4-iodo-2-methylanilino)benzamide		476.232	InChI=1S/C18H16F3IN2O2/c1-9-6-11(22)4-5-14(9)23-17-12(7-13(19)15(20)16(17)21)18(25)24-26-8-10-2-3-10/h4-7,10,23H,2-3,8H2,1H3,(H,24,25)	C18H16F3IN2O2	CC1=C(C=CC(=C1)I)NC2=C(C(=C(C=C2C(=O)NOCC3CC3)F)F)F	UHAXDAKQGVISBZ-UHFFFAOYSA-N		chebi:22495		lincs	LSM-3974;	;formula	C18H16F3IN2O2
chebi:101861				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3-oxanyl]-3-pyridinecarboxamide		397.468	InChI=1S/C22H27N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-8,11,13,15,18-20,26H,9-10,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18-,19-,20-/m0/s1	YSDDRAAKFDNITG-KNTRFNDTSA-N	C22H27N3O4	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3				lincs	LSM-13222;	;formula	C22H27N3O4
chebi:66027				(5R)-5-hydroxy-7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-3-heptanone		C20H24O4	InChI=1S/C20H24O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,18,22-23H,7-8,10-11,14H2,1H3/t18-/m1/s1	(5R)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one	JHJPDDBIHSFERA-GOSISDBHSA-N	COc1cc(CC[C@@H](O)CC(=O)CCc2ccccc2)ccc1O	328.40220		chebi:55380	chebi:25235		cas	68622-73-1;	;pmid	20091245	731398;	;formula	C20H24O4;	;reaxys	5761856
chebi:97398				2-[(2S,4aS,12aR)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide		C33H40N6O6	616.709	JZQJXXSKGFWMTL-XYCBIXARSA-N	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@H](CC[C@H](O4)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6)N(C3=O)C	InChI=1S/C33H40N6O6/c1-20-31(21(2)45-37-20)36-33(42)35-23-9-12-28-26(15-23)32(41)38(3)27-11-10-25(44-29(27)19-43-28)16-30(40)34-24-13-14-39(18-24)17-22-7-5-4-6-8-22/h4-9,12,15,24-25,27,29H,10-11,13-14,16-19H2,1-3H3,(H,34,40)(H2,35,36,42)/t24-,25+,27+,29+/m1/s1				lincs	LSM-8777;	;formula	C33H40N6O6
chebi:53109				Bandrowski's base		InChI=1S/C18H18N6/c19-11-1-5-13(6-2-11)23-17-9-16(22)18(10-15(17)21)24-14-7-3-12(20)4-8-14/h1-10H,19-22H2/b23-17+,24-18+	C18H18N6	N(1),N(1)'-(2,5-diaminocyclohexa-2,5-diene-1,4-diylidene)dibenzene-1,4-diamine	3,6-bis((p-aminophenyl)imino)-1,4-cyclohexadiene-1,4-diamine	318.37570	KKJZEUXMWDXPAU-GJHDBBOXSA-N	3,6-bis[(p-aminophenyl)imino ]cyclohexa-1,4-diene-1,4-diamine	BB	Nc1ccc(cc1)\\N=C1/C=C(N)\\C(\\C=C/1N)=N\\c1ccc(N)cc1		chebi:50193		beilstein	11464709	3038033	2395527;	;cas	20048-27-5;	;pmid	22927343	19657353	2195336	11981821	17014438	18844695	12160146	19136049	8735869	17914451	22592989	20180511	9540973	22592985	10771133;	;formula	C18H18N6;	;reaxys	3038033
chebi:121263				2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(3-pyridinyl)methyl]-5,5-dimethylcyclohexane-1,3-dione		ZPDTUZGUAQLSTI-UHFFFAOYSA-N	InChI=1S/C22H27NO4/c1-21(2)8-14(24)19(15(25)9-21)18(13-6-5-7-23-12-13)20-16(26)10-22(3,4)11-17(20)27/h5-7,12,18-20H,8-11H2,1-4H3	C22H27NO4	369.455	CC1(CC(=O)C(C(=O)C1)C(C2C(=O)CC(CC2=O)(C)C)C3=CN=CC=C3)C				lincs	LSM-32706;	;formula	C22H27NO4
chebi:103611				1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	C28H48N4O5	KNZOATPLJIEOET-YGWSKSRPSA-N	520.706	InChI=1S/C28H48N4O5/c1-19(2)29-28(35)31(8)17-26-20(3)16-32(21(4)18-33)27(34)24-15-23(30(6)7)12-13-25(24)37-22(5)11-9-10-14-36-26/h12-13,15,19-22,26,33H,9-11,14,16-18H2,1-8H3,(H,29,35)/t20-,21-,22-,26-/m0/s1		chebi:24995		lincs	LSM-14955;	;formula	C28H48N4O5
chebi:64630				alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GlcpNAc		alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-D-GlcNAc	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine	Galalpha1-3(Fucalpha1-2)Gal1-3GlcNAc	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-D-GlcNAc	C26H45NO20	UTKJZGYXPDLBQS-HFLOBWHFSA-N	691.63020	InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)15(35)10(5-30)44-26(22)45-20-11(27-7(2)31)23(40)42-9(4-29)14(20)34/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14+,15-,16+,17-,18-,19+,20+,21-,22+,23?,24-,25+,26-/m0/s1	alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-D-GlcpNAc	Fucalpha1-2(Galalpha1-3)Galbeta1-3GlcNAc	6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose	alphaFuc1-2(alphaGal1-3)betaGal1-3GlcNAc	alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine	alphaGal1-3(alphaFuc1-2)betaGal1-3GlcNAc				pmid	21981750	19695255;	;formula	C26H45NO20
chebi:77782				(R)-tetrindole mesylate		(R)-tetrindole methanesulfonate	(R)-(-)-tetrindole mesylate	CS(O)(=O)=O.C1CCC(CC1)c1ccc2n3CCN[C@@H]4CCCc(c34)c2c1	(R)-(-)-tetrindole methanesulfonate	390.54000	InChI=1S/C20H26N2.CH4O3S/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18;1-5(2,3)4/h9-10,13-14,18,21H,1-8,11-12H2;1H3,(H,2,3,4)/t18-;/m1./s1	CWPNPYVNPOAMHY-GMUIIQOCSA-N	(3aR)-8-cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole methanesulfonate	(3aR)-8-cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazol-3-ium methanesulfonate	C21H30N2O3S				formula	C21H30N2O3S
chebi:103734				1-[[(2S,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C26H36N4O4/c1-18-15-30(19(2)17-31)25(32)14-20-13-22(28(3)4)11-12-23(20)34-24(18)16-29(5)26(33)27-21-9-7-6-8-10-21/h6-13,18-19,24,31H,14-17H2,1-5H3,(H,27,33)/t18-,19-,24-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@H](C)CO	C26H36N4O4	QJWSWWKQIHLYJD-KHCICDEESA-N	468.589				lincs	LSM-15078;	;formula	C26H36N4O4
chebi:17447		chebi:24219	chebi:14297	chebi:5329		geraniol		(E)-geraniol	trans-3,7-dimethyl-2,6-octadien-1-ol	(2E)-3,7-dimethylocta-2,6-dien-1-ol	(2E)-3,7-dimethyl-2,6-octadien-1-ol	GLZPCOQZEFWAFX-JXMROGBWSA-N	t-geraniol	geranyl alcohol	2-trans-3,7-Dimethyl-2,6-octadien-1-ol	trans-geraniol	lemonol	Geraniol	154.24932	C10H18O	CC(C)=CCC\\C(C)=C\\CO	3,7-dimethyl-trans-2,6-octadien-1-ol	(E)-nerol	geraniol	InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+	(E)-3,7-dimethyl-2,6-octadien-1-ol		chebi:24221	chebi:15734		wikipedia	Geraniol;	;cas	106-24-1;	;kegg	C01500;	;gmelin	185248;	;formula	C10H18O;	;lipid_maps_instance	LMPR0102010016;	;beilstein	1722456;	;pmid	23102596	18824010	23510343	23108028	23168261	20573166	23200656	23499697	23399806	23415329;	;knapsack	C00000845
chebi:89576				PC(18:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z))		Phosphatidylcholine(36:6)	Phosphatidylcholine(18:2w6/18:4w3)	GPCho(18:2w6/18:4w3)	PC(18:2w6/18:4w3)	GPCho(18:2n6/18:4n3)	Lecithin	trimethyl(2-{[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium	PC(18:2n6/18:4n3)	778.052	1-Linoleoyl-2-stearidonoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:2n6/18:4n3)	AHAUBJRIXRHFSJ-LTUZQPMLSA-N	GPCho(18:2/18:4)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:2/18:4)	GPCho(36:6)	PC(36:6)	InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,27,29,42H,6-8,10,12-13,18-19,24-26,28,30-41H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-,29-27-/t42-/m1/s1	PC aa C36:6	PC(18:2/18:4)	C44H76NO8P		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08142;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H76NO8P;	;pmid	24023812
chebi:73317				Ala-Ala-Asp		C10H17N3O6	DKJPOZOEBONHFS-ZLUOBGJFSA-N	InChI=1S/C10H17N3O6/c1-4(11)8(16)12-5(2)9(17)13-6(10(18)19)3-7(14)15/h4-6H,3,11H2,1-2H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t4-,5-,6-/m0/s1	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(O)=O	AAD	275.25850	A-A-D	L-Ala-L-Ala-L-Asp	L-alanyl-L-alanyl-L-aspartic acid		chebi:47923		reaxys	14710534;	;formula	C10H17N3O6
chebi:117599				N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		C29H42FN3O6S	KDWFAOIYLGHTDK-WENLUUPESA-N	InChI=1S/C29H42FN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21-,22+,28-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C	579.726		chebi:24995		lincs	LSM-29048;	;formula	C29H42FN3O6S
chebi:30038		chebi:15203	chebi:29684		taxa-4(20),11-dien-5alpha-ol		QHDGSWAXTYWVOP-ZNWBIBPKSA-N	288.46750	C20H32O	Taxa-4(20),11-dien-5alpha-ol	Taxa-4(20),11(12)-dien-5alpha-ol	taxa-4(20),11-dien-5alpha-ol	CC1=C2CC[C@]3(C)CC[C@H](O)C(=C)[C@H]3C[C@H](CC1)C2(C)C	InChI=1S/C20H32O/c1-13-6-7-15-12-17-14(2)18(21)9-11-20(17,5)10-8-16(13)19(15,3)4/h15,17-18,21H,2,6-12H2,1,3-5H3/t15-,17+,18-,20+/m0/s1				cas	178888-02-3;	;kegg	C11895;	;formula	C20H32O
chebi:81542				Octachlorostyrene		InChI=1S/C8Cl8/c9-2-1(4(11)8(15)16)3(10)6(13)7(14)5(2)12	C8Cl8	379.71000	ClC(Cl)=C(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	RUYUCCQRWINUHE-UHFFFAOYSA-N				cas	29082-74-4;	;kegg	C18148;	;formula	C8Cl8
chebi:8185				Physcion 8-glucoside		446.405	WLXGUTUUWXVZNM-DQMLXFRHSA-N	Physcion 8-O-beta-D-monoglucoside	C22H22O10	Physcion 8-glucoside	COc1cc(O)c2C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(C)cc3C(=O)c2c1	InChI=1S/C22H22O10/c1-8-3-10-16(19(27)15-11(17(10)25)5-9(30-2)6-12(15)24)13(4-8)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18-,20+,21-,22-/m1/s1		chebi:22580		cas	26296-54-8;	;kegg	C10384;	;knapsack	C00002850;	;formula	C22H22O10
chebi:97168				2-[(2R,4aS,12aS)-8-[(2-methoxy-1-oxoethyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(4-fluorophenyl)acetamide		InChI=1S/C25H28FN3O6/c1-29-20-9-8-18(12-23(30)27-16-5-3-15(26)4-6-16)35-22(20)13-34-21-10-7-17(11-19(21)25(29)32)28-24(31)14-33-2/h3-7,10-11,18,20,22H,8-9,12-14H2,1-2H3,(H,27,30)(H,28,31)/t18-,20+,22-/m1/s1	485.506	SISNYLBWEAESFQ-KAGYGMCKSA-N	C25H28FN3O6	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)COC)CC(=O)NC4=CC=C(C=C4)F		chebi:13248		lincs	LSM-8547;	;formula	C25H28FN3O6
chebi:112723				6-(1,3-dioxo-2-isoindolyl)hexanoic acid (4-methyl-2-oxo-1-benzopyran-7-yl) ester		419.428	CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)CCCCCN3C(=O)C4=CC=CC=C4C3=O	PKHXZCADQSXUCF-UHFFFAOYSA-N	C24H21NO6	InChI=1S/C24H21NO6/c1-15-13-22(27)31-20-14-16(10-11-17(15)20)30-21(26)9-3-2-6-12-25-23(28)18-7-4-5-8-19(18)24(25)29/h4-5,7-8,10-11,13-14H,2-3,6,9,12H2,1H3		chebi:46867		lincs	LSM-24133;	;formula	C24H21NO6
chebi:103312				LSM-14656		421.533	IMLNKYQDLHUNSC-LGKPFJOYSA-N	C25H31N3O3	InChI=1S/C25H31N3O3/c1-4-8-18-11-12-20-23-22(25(31)26(2)3)19(16-29)21(15-28(20)24(18)30)27(23)14-13-17-9-6-5-7-10-17/h4-12,19,21-23,29H,13-16H2,1-3H3/t19-,21-,22+,23+/m1/s1	CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3CCC4=CC=CC=C4)CN2C1=O)CO)C(=O)N(C)C		chebi:32877		lincs	LSM-14656;	;formula	C25H31N3O3
chebi:58841				N-hydroxytrihomomethioninate		InChI=1S/C8H17NO3S/c1-13-6-4-2-3-5-7(9-12)8(10)11/h7,9,12H,2-6H2,1H3,(H,10,11)/p-1	JCEAPZJPOHTKKJ-UHFFFAOYSA-M	CSCCCCCC(NO)C([O-])=O	C8H16NO3S	2-(hydroxyamino)-7-(methylsulfanyl)heptanoate	206.28300		chebi:59258		formula	C8H16NO3S
chebi:31526				(S)-duloxetine hydrochloride		Cl.CNCC[C@H](Oc1cccc2ccccc12)c1cccs1	C18H20ClNOS	BFFSMCNJSOPUAY-LMOVPXPDSA-N	InChI=1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/t17-;/m0./s1	duloxetine hydrochloride	333.87600	Cymbalta	(3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine hydrochloride	C18H19NOS.HCl	(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine hydrochloride		chebi:36808		cas	136434-34-9;	;beilstein	8168890;	;kegg	D01179;	;reaxys	8168890;	;formula	C18H19NOS.HCl	C18H20ClNOS
chebi:52489				cobalt-precorrin-5B		InChI=1S/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,24H,5-14,17-19H2,1-4H3,(H10,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-2/b39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1	XHLLHKIBBMZXKO-NXQAVURYSA-L	C[C@@]1(CCC(O)=O)[C@@H](CC(O)=O)C2=C3N4C(=CC5=[N+]6C(C[C@]7(C)N8C(=CC1=[N+]2[Co--]468)C(CCC(O)=O)=C7CC(O)=O)=C(CCC(O)=O)[C@]5(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O	Cobalt-precorrin 5B	3,3',3'',3'''-{[(2S,3S,7S,11S,17R,18R)-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-1,19-didehydrocorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt	937.80750	C43H50CoN4O16		chebi:33906		kegg	C16243;	;formula	C43H50CoN4O16
chebi:33984		chebi:5182	chebi:24118		fucose		Fucose	Fuc	6-Deoxygalactose	6-deoxygalactose	fucose		chebi:23622		cas	7724-73-4;	;kegg	C00382;	;pmid	12651883;	;formula	
chebi:80948				Plakortic acid		CC\\C=C\\C(CC)CC1(C)CC(CC)C(CC(O)=O)OO1	ZCLJFHUIADAYRQ-CMDGGOBGSA-N	InChI=1S/C17H30O4/c1-5-8-9-13(6-2)11-17(4)12-14(7-3)15(20-21-17)10-16(18)19/h8-9,13-15H,5-7,10-12H2,1-4H3,(H,18,19)/b9-8+	C17H30O4	298.41770				cas	87803-10-9;	;kegg	C17158;	;formula	C17H30O4
chebi:77501				(R)-methocarbamol		(R)-(+)-methocarbamol	C11H15NO5	241.24050	(+)-methocarbamol	(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate	GNXFOGHNGIVQEH-MRVPVSSYSA-N	InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)/t8-/m1/s1	(R)-1-carbamoyloxy-2-hydroxy-3-(2-methoxyphenoxy)propane	COc1ccccc1OC[C@@H](O)COC(N)=O		chebi:77498		pmid	10467962	1491037;	;formula	C11H15NO5;	;reaxys	8321992
chebi:101636				N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-4-oxanecarboxamide		BDFFQCHCBQOAPA-SCTDSRPQSA-N	InChI=1S/C21H32N2O7S/c1-28-18-4-2-3-5-20(18)31(26,27)23-17-7-6-16(30-19(17)14-24)8-11-22-21(25)15-9-12-29-13-10-15/h2-5,15-17,19,23-24H,6-14H2,1H3,(H,22,25)/t16-,17+,19-/m0/s1	C21H32N2O7S	456.555	COC1=CC=CC=C1S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCNC(=O)C3CCOCC3				lincs	LSM-12999;	;formula	C21H32N2O7S
chebi:124149				N-[[(2R,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		505.629	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO	C25H35N3O6S	LZHWJEQSFVJFKG-XFAGBWLFSA-N	InChI=1S/C25H35N3O6S/c1-17-14-28(18(2)16-29)25(30)22-13-19(26(3)4)7-12-23(22)34-24(17)15-27(5)35(31,32)21-10-8-20(33-6)9-11-21/h7-13,17-18,24,29H,14-16H2,1-6H3/t17-,18-,24-/m0/s1		chebi:35358		lincs	LSM-35591;	;formula	C25H35N3O6S
chebi:96617				N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide		464.558	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)C)O[C@H]1CN(C)C(=O)C3=CN=CC=C3)[C@@H](C)CO	InChI=1S/C26H32N4O4/c1-17(2)8-9-20-11-22-24(28-12-20)34-23(18(3)14-30(26(22)33)19(4)16-31)15-29(5)25(32)21-7-6-10-27-13-21/h6-7,10-13,17-19,23,31H,14-16H2,1-5H3/t18-,19+,23+/m1/s1	C26H32N4O4	YBQMRNJYNXSOKR-MSYCTHLASA-N		chebi:25529		lincs	LSM-7996;	;formula	C26H32N4O4
chebi:126233				(8R,9R,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		464.576	UHSGINZYOHEQBA-KKUQBAQOSA-N	C27H33FN4O2	InChI=1S/C27H33FN4O2/c1-30(2)15-7-8-20-11-13-21(14-12-20)26-24-18-31(16-5-6-17-32(24)25(26)19-33)27(34)29-23-10-4-3-9-22(23)28/h3-4,9-14,24-26,33H,5-6,15-19H2,1-2H3,(H,29,34)/t24-,25-,26+/m0/s1	CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4F				lincs	LSM-37800;	;formula	C27H33FN4O2
chebi:52749				Ir(Cs)2(acac)		990.17700	CCN(CC)c1ccc2c([Ir](O\\C(C)=C/C(C)=O)c3c(-c4[nH]c5ccccc5s4)c(=O)oc4cc(ccc34)N(CC)CC)c(-c3[nH]c4ccccc4s3)c(=O)oc2c1	bis[3-(1,3-benzothiazol-2-yl-kappaN)-7-(diethylamino)-2-oxo-2H-chromen-4-yl-kappaC(4)][4-(hydroxy-kappaO)pent-3-en-2-onato-kappaO]iridium	C45H41IrN4O6S2				formula	C45H41IrN4O6S2
chebi:113689				N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		466.574	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	InChI=1S/C26H34N4O4/c1-17-13-30(18(2)16-31)26(33)21-5-4-6-22(28-25(32)20-9-11-27-12-10-20)24(21)34-23(17)15-29(3)14-19-7-8-19/h4-6,9-12,17-19,23,31H,7-8,13-16H2,1-3H3,(H,28,32)/t17-,18+,23+/m1/s1	C26H34N4O4	BMWRPMHXUFNAQO-STSQHVNTSA-N		chebi:25529		lincs	LSM-25121;	;formula	C26H34N4O4
chebi:96988				1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea		InChI=1S/C28H43N7O4/c1-21-16-35(22(2)19-36)27(37)8-7-15-34-17-24(30-31-34)20-39-26(21)18-32(3)28(38)29-23-9-11-25(12-10-23)33-13-5-4-6-14-33/h9-12,17,21-22,26,36H,4-8,13-16,18-20H2,1-3H3,(H,29,38)/t21-,22-,26-/m0/s1	C28H43N7O4	541.687	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)N=N2)[C@@H](C)CO	HFDOIJULVRDPRU-MCEYFSPLSA-N		chebi:24995		lincs	LSM-8367;	;formula	C28H43N7O4
chebi:99239				N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide		505.389	InChI=1S/C21H23Cl2FN2O5S/c22-17-7-1-13(9-18(17)23)11-25-21(28)10-15-4-8-19(20(12-27)31-15)26-32(29,30)16-5-2-14(24)3-6-16/h1-3,5-7,9,15,19-20,26-27H,4,8,10-12H2,(H,25,28)/t15-,19-,20+/m0/s1	C1C[C@@H]([C@H](O[C@@H]1CC(=O)NCC2=CC(=C(C=C2)Cl)Cl)CO)NS(=O)(=O)C3=CC=C(C=C3)F	C21H23Cl2FN2O5S	IBEFNTNFDPOULD-RYGJVYDSSA-N				lincs	LSM-10618;	;formula	C21H23Cl2FN2O5S
chebi:125511				3-(8-chloro-2,3-dimethoxy-10-phenothiazinyl)-N,N-dimethyl-1-propanamine		InChI=1S/C19H23ClN2O2S/c1-21(2)8-5-9-22-14-10-13(20)6-7-18(14)25-19-12-17(24-4)16(23-3)11-15(19)22/h6-7,10-12H,5,8-9H2,1-4H3	378.918	CN(C)CCCN1C2=CC(=C(C=C2SC3=C1C=C(C=C3)Cl)OC)OC	BQDFHACIOUBBDF-UHFFFAOYSA-N	C19H23ClN2O2S				lincs	LSM-37017;	;formula	C19H23ClN2O2S
chebi:36727				1-alkyl-2,3-diacylglycerol		1-O-alkyl-2,3-diacylglycerol		chebi:76584		formula	
chebi:9729				trimethaphan camsylate		Trimethaphan camphorsulfonate	C22H25N2OS.C10H15O4S	InChI=1S/C22H25N2OS.C10H16O4S/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-6,8-11,19-21H,7,12-16H2;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1/t;7-,10-/m.1/s1	1,3-dibenzyl-2-oxodecahydrothieno[1',2':1,2]thieno[3,4-d]imidazol-5-ium [(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonate	trimetaphani camsilas	Trimetaphan camphorsulfonate	Trimetaphan camsylate	596.80000	(+)-1,3-Dibenzyldecahydro-2-oxoimidazo(4,5-c)thieno(1,2-a)-thiolium 2-oxo-10-bornanesulfonate (1:1)	CC1(C)[C@@H]2CC[C@@]1(CS([O-])(=O)=O)C(=O)C2.O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1	Trimethaphan 10-camphorsulfonate	cansilato de trimetafano	C32H40N2O5S2	1,3-Dibenzyldecahydro-2-oxo-imidazo(4,5-c)thieno(1,2-a)thiolium 2-oxo-10-boranesulfonate	1,3-Dibenzyldecahydro-2-oxoimidazo(4,5-c)thieno(1,2-a)thiolium 10-camphorsulfonate	Trimetaphan camsilate	HALWUDBBYKMYPW-STOWLHSFSA-M	camsilate de trimetaphan	d-3,4-(1',3'-Dibenzyl-2'-ketoimidazolido)-1,2-trimethylenethiophanium d-camphorsulfonate	trimethaphan camphorsulphonate	trimetaphan camsilate				cas	68-91-7;	;kegg	D00612;	;formula	C22H25N2OS.C10H15O4S	C32H40N2O5S2;	;beilstein	4114455;	;pmid	6196640	98729	14160165	734220	938175;	;reaxys	4114455
chebi:131268				1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)N=N2)[C@@H](C)CO	544.647	C26H40N8O5	InChI=1S/C26H40N8O5/c1-19-14-34(20(2)17-35)25(36)5-4-8-33-15-22(29-30-33)18-39-23(19)16-31(3)26(37)28-21-6-7-27-24(13-21)32-9-11-38-12-10-32/h6-7,13,15,19-20,23,35H,4-5,8-12,14,16-18H2,1-3H3,(H,27,28,37)/t19-,20-,23-/m0/s1	PUSZFNDBKFADMS-JTAQYXEDSA-N		chebi:24995		lincs	LSM-24858;	;formula	C26H40N8O5
chebi:48064				(S)-3-hydroxy-L-glutamic acid		(3S)-3-hydroxy-L-glutamic acid	N[C@@H]([C@@H](O)CC(O)=O)C(O)=O	InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2-,4-/m0/s1	C5H9NO5	163.12870	LKZIEAUIOCGXBY-OKKQSCSOSA-N	(2S,3S)-2-amino-3-hydroxypentanedioic acid (non-preferred name)		chebi:32809		beilstein	1725028;	;formula	C5H9NO5
chebi:67177				1-deoxymethyl-3-dehydrosphinganine(1+)		CCCCCCCCCCCCCCCC(=O)C[NH3+]	C17H36NO	InChI=1S/C17H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18/h2-16,18H2,1H3/p+1	270.47380	1-deoxymethyl-3-dehydrosphinganine	2-oxoheptadecan-1-aminium	MVSICBRQHSIVQP-UHFFFAOYSA-O				formula	C17H36NO
chebi:119041				2-[(2R,3R,6S)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		448.510	KEJHSICNFQEVJK-SKRQURTPSA-N	C22H25FN2O5S	InChI=1S/C22H25FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-12,15,18,20-21,25-26H,13-14H2,1H3,(H,24,27)/t15-,18+,20+,21-/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F		chebi:35358		lincs	LSM-30490;	;formula	C22H25FN2O5S
chebi:129001				(4R,7R)-4-(phenylmethyl)-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		InChI=1S/C19H26N4O2/c1-14(2)18-13-25-12-17-11-23(22-21-17)9-8-16(19(24)20-18)10-15-6-4-3-5-7-15/h3-7,11,14,16,18H,8-10,12-13H2,1-2H3,(H,20,24)/t16-,18-/m0/s1	CC(C)[C@@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=CC=C3)N=N2	C19H26N4O2	342.436	QOGRSGMMWNTNNL-WMZOPIPTSA-N		chebi:24995		lincs	LSM-40553;	;formula	C19H26N4O2
chebi:36754				vetispirane		InChI=1S/C15H28/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h11-14H,5-10H2,1-4H3	HFHBKDQLMMKJAY-UHFFFAOYSA-N	6,10-dimethyl-2-(propan-2-yl)spiro[4.5]decane	C15H28	CC(C)C1CCC2(C1)C(C)CCCC2C	agarospiran	208.38282				beilstein	2426840;	;formula	C15H28
chebi:64118				(1S,2R)-5-methoxy-1-methyl-2-(propylammonio)tetralin(1+)		C15H24NO	(+)-AJ 76(1+)	InChI=1S/C15H23NO/c1-4-10-16-14-9-8-13-12(11(14)2)6-5-7-15(13)17-3/h5-7,11,14,16H,4,8-10H2,1-3H3/p+1/t11-,14+/m0/s1	YGHLYBIUVOLKCV-SMDDNHRTSA-O	(1S,2R)-5-methoxy-1-methyl-N-propyl-1,2,3,4-tetrahydronaphthalen-2-aminium	CCC[NH2+][C@@H]1CCc2c(OC)cccc2[C@@H]1C	234.35720				formula	C15H24NO
chebi:105817				N-[2-(3-methoxyanilino)-2-oxoethyl]-4-methylbenzamide		C17H18N2O3	CC1=CC=C(C=C1)C(=O)NCC(=O)NC2=CC(=CC=C2)OC	XRJPKMPRLKPPJI-UHFFFAOYSA-N	298.337	InChI=1S/C17H18N2O3/c1-12-6-8-13(9-7-12)17(21)18-11-16(20)19-14-4-3-5-15(10-14)22-2/h3-10H,11H2,1-2H3,(H,18,21)(H,19,20)		chebi:16180		lincs	LSM-17178;	;formula	C17H18N2O3
chebi:83771				N,N-diethyl-2-(naphthalen-1-yloxy)propanamide		271.35410	N,N-diethyl-2-(naphthalen-1-yloxy)propanamide	WXZVAROIGSFCFJ-UHFFFAOYSA-N	InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3	C17H21NO2	CCN(CC)C(=O)C(C)Oc1cccc2ccccc12		chebi:35618	chebi:29347		formula	C17H21NO2
chebi:53011				5'-phosphoguanosine-3'-diphosphate		C10H16N5O14P3	guanosine 5'-(dihydrogen phosphate) 3'-(trihydrogen diphosphate)	InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(3(27-9)1-26-30(18,19)20)28-32(24,25)29-31(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1	NLQLQMLFCFBXQO-UUOKFMHZSA-N	523.18040	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H]1O		chebi:16612		beilstein	1201175;	;formula	C10H16N5O14P3
chebi:28398		chebi:6858	chebi:25249		butan-2-one		ethylmethyl ketone	MEK	3-butanone	Ethyl methyl ketone	ethyl methyl cetone	C4H8O	butan-2-one	2-Butanone	CCC(C)=O	Methyl ethyl ketone	Methylethylketon	C2H5COCH3	72.10572	ethyl(methyl) ketone	ZWEHNKRNPOVVGH-UHFFFAOYSA-N	2-Butanon	methyl(ethyl) ketone	methyl acetone	Aethylmethylketon	InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3	meetco	oxobutane	methylethyl ketone	Ethylmethylketon	methylacetone	butanone	methyl ethyl cetone	butanone 2		chebi:51867	chebi:18044		wikipedia	Butanone;	;um-bbd_compid	c0020;	;kegg	C02845;	;formula	C4H8O;	;lipid_maps_instance	LMFA12000043;	;cas	78-93-3;	;metacyc	MEK;	;pmid	20403429	23050457;	;beilstein	741880;	;hmdb	HMDB00474;	;gmelin	25656;	;reaxys	741880
chebi:101667				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		388.458	QDYPPDFKKOAHDR-FHWLQOOXSA-N	COC1=CC=CC(=C1)CNC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3CCC3	InChI=1S/C21H28N2O5/c1-27-16-7-2-4-14(10-16)12-22-20(25)11-17-8-9-18(19(13-24)28-17)23-21(26)15-5-3-6-15/h2,4,7-10,15,17-19,24H,3,5-6,11-13H2,1H3,(H,22,25)(H,23,26)/t17-,18-,19-/m0/s1	C21H28N2O5		chebi:51683		lincs	LSM-13030;	;formula	C21H28N2O5
chebi:117974				N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]ethyl]-3-(1-piperidinyl)propanamide		ZCGNSQNJACZJHF-PWRODBHTSA-N	C1CCN(CC1)CCC(=O)NCC[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)CC3=CN=CC=C3	InChI=1S/C23H36N4O4/c28-17-21-20(26-23(30)15-18-5-4-10-24-16-18)7-6-19(31-21)8-11-25-22(29)9-14-27-12-2-1-3-13-27/h4-5,10,16,19-21,28H,1-3,6-9,11-15,17H2,(H,25,29)(H,26,30)/t19-,20+,21+/m0/s1	432.557	C23H36N4O4				lincs	LSM-29423;	;formula	C23H36N4O4
chebi:120945				4-[[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]thio]methyl]-1H-quinolin-2-one		GTYSYCWYTPLJTK-UHFFFAOYSA-N	399.852	InChI=1S/C19H14ClN3O3S/c20-13-5-7-14(8-6-13)25-10-18-22-23-19(26-18)27-11-12-9-17(24)21-16-4-2-1-3-15(12)16/h1-9H,10-11H2,(H,21,24)	C1=CC=C2C(=C1)C(=CC(=O)N2)CSC3=NN=C(O3)COC4=CC=C(C=C4)Cl	C19H14ClN3O3S				lincs	LSM-32388;	;formula	C19H14ClN3O3S
chebi:129738				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide		HTMJKWITGYZJOG-KCOOYEKVSA-N	553.738	InChI=1S/C26H39N3O6S2/c1-18-16-29(19(2)17-30)26(31)22-14-21(28-37(32,33)25-9-7-13-36-25)10-11-23(22)35-20(3)8-5-6-12-34-24(18)15-27-4/h7,9-11,13-14,18-20,24,27-28,30H,5-6,8,12,15-17H2,1-4H3/t18-,19+,20+,24-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CNC	C26H39N3O6S2		chebi:24995		lincs	LSM-41289;	;formula	C26H39N3O6S2
chebi:98618				2-[(2R,4aS,12aR)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide		YIAMBQQGWRAZTQ-GIMWIYDJSA-N	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6	602.746	C33H38N4O5S	InChI=1S/C33H38N4O5S/c1-36-28-11-10-25(17-31(38)35-24-13-14-37(20-24)19-22-6-3-2-4-7-22)42-30(28)21-41-29-12-9-23(16-27(29)33(36)40)34-32(39)18-26-8-5-15-43-26/h2-9,12,15-16,24-25,28,30H,10-11,13-14,17-21H2,1H3,(H,34,39)(H,35,38)/t24-,25-,28+,30+/m1/s1				lincs	LSM-9997;	;formula	C33H38N4O5S
chebi:97490				(2S,3S,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile		COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@@H]3[C@@H](N([C@@H]3C#N)C(=O)C4CC4)CO	VFHDDKSZNLSDOB-GIWBLDEGSA-N	InChI=1S/C24H22N2O3/c1-29-22-5-3-2-4-17(22)9-6-16-7-10-18(11-8-16)23-20(14-25)26(21(23)15-27)24(28)19-12-13-19/h2-5,7-8,10-11,19-21,23,27H,12-13,15H2,1H3/t20-,21+,23+/m1/s1	C24H22N2O3	386.444				lincs	LSM-8869;	;formula	C24H22N2O3
chebi:117023				10-[3-(dibutylamino)-2-hydroxypropyl]-9-acridinone		InChI=1S/C24H32N2O2/c1-3-5-15-25(16-6-4-2)17-19(27)18-26-22-13-9-7-11-20(22)24(28)21-12-8-10-14-23(21)26/h7-14,19,27H,3-6,15-18H2,1-2H3	380.524	CCCCN(CCCC)CC(CN1C2=CC=CC=C2C(=O)C3=CC=CC=C31)O	C24H32N2O2	UNRVBUZHKLLCHZ-UHFFFAOYSA-N				lincs	LSM-28471;	;formula	C24H32N2O2
chebi:47179				(E)-2-(5-chlorothiophen-2-yl)-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}ethenesulfonamide		2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHENESULFONAMIDE	(E)-2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}ethenesulfonamide	447.95850	C17H22ClN3O5S2		chebi:35358	chebi:74223		pdbechem	895;	;formula	C17H22ClN3O5S2
chebi:115610				5-[(1,3-benzodioxol-5-ylamino)methylidene]-1-cyclopropyl-2-sulfanylidene-1,3-diazinane-4,6-dione		InChI=1S/C15H13N3O4S/c19-13-10(14(20)18(9-2-3-9)15(23)17-13)6-16-8-1-4-11-12(5-8)22-7-21-11/h1,4-6,9,16H,2-3,7H2,(H,17,19,23)	331.348	C15H13N3O4S	C1CC1N2C(=O)C(=CNC3=CC4=C(C=C3)OCO4)C(=O)NC2=S	JOMMASUXUYHPOR-UHFFFAOYSA-N				lincs	LSM-27067;	;formula	C15H13N3O4S
chebi:94778				7-[[(2R)-2-amino-2-carboxyethyl]thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]-oxomethyl]amino]-2-heptenoic acid		InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/t10-,11+/m1/s1	C16H26N2O5S	358.455	DHSUYTOATWAVLW-MNOVXSKESA-N	CC1(C[C@@H]1C(=O)NC(=CCCCCSC[C@@H](C(=O)O)N)C(=O)O)C		chebi:51569		lincs	LSM-5913;	;formula	C16H26N2O5S
chebi:58290				trypanothione(1+)		PHDOXVGRXXAYEB-VJANTYMQSA-O	trypanothione cation	(2S,7R,26R,31S)-2,31-diazaniumyl-5,8,11,22,25,28-hexaoxo-7,26-bis(sulfanylmethyl)-6,9,12,21,24,27-hexaaza-16-azoniadotriacontane-1,32-dioate	724.87000	[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O	C27H50N9O10S2	InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p+1/t16-,17-,18-,19-/m0/s1	trypanothione				formula	C27H50N9O10S2
chebi:119071				N-[3-(dimethylamino)propyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		390.477	CN(C)CCCNC(=O)C[C@H]1C=C[C@@H]([C@H](O1)CO)NC(=O)CC2=CN=CC=C2	InChI=1S/C20H30N4O4/c1-24(2)10-4-9-22-19(26)12-16-6-7-17(18(14-25)28-16)23-20(27)11-15-5-3-8-21-13-15/h3,5-8,13,16-18,25H,4,9-12,14H2,1-2H3,(H,22,26)(H,23,27)/t16-,17+,18-/m1/s1	C20H30N4O4	DTKWTAJBQNGVNM-FGTMMUONSA-N				lincs	LSM-30520;	;formula	C20H30N4O4
chebi:63877				diethanolammonium nitrate		di-ethanolammonium nitrate	[O-][N+]([O-])=O.OCC[NH2+]CCO	NRUQNUIWEUZVLI-UHFFFAOYSA-O	DEAN	2-hydroxy-N-(2-hydroxyethyl)ethanaminium nitrate	InChI=1S/C4H11NO2.NO3/c6-3-1-5-2-4-7;2-1(3)4/h5-7H,1-4H2;/q;-1/p+1	C4H12N2O5	168.14850				patent	US2007185330;	;formula	C4H12N2O5
chebi:62694				alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp		alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	Galbeta1-3[Fucalpha1-4]GlcNAcbeta1-3Galbeta1-4[Fucalpha1-3]GlcNAcbeta1-3Galbeta1-4Glc	alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc	alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose	1365.24510	C52H88N2O39	(Gal)3 (Glc)1 (GlcNAc)2 (LFuc)2	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	alpha-Fuc-(1->4)-[beta-Gal-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-Glc	InChI=1S/C52H88N2O39/c1-11-23(63)28(68)33(73)48(79-11)88-39-19(9-59)85-47(22(54-14(4)62)42(39)91-50-35(75)30(70)25(65)15(5-55)82-50)93-44-27(67)17(7-57)84-52(37(44)77)89-40-20(10-60)86-46(21(53-13(3)61)41(40)90-49-34(74)29(69)24(64)12(2)80-49)92-43-26(66)16(6-56)83-51(36(43)76)87-38-18(8-58)81-45(78)32(72)31(38)71/h11-12,15-52,55-60,63-78H,5-10H2,1-4H3,(H,53,61)(H,54,62)/t11-,12-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45?,46-,47-,48-,49-,50-,51-,52-/m0/s1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)[C@@H]5O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	HJMBQVKZIAVXPZ-OMAMDIHNSA-N				kegg	G01161;	;pmid	7574700;	;formula	C52H88N2O39
chebi:34195				2,2',3,3',4',5-Hexachloro-4-biphenylol		InChI=1S/C12H4Cl6O/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)12(19)11(18)9(5)16/h1-3,19H	Oc1c(Cl)cc(c(Cl)c1Cl)-c1ccc(Cl)c(Cl)c1Cl	GBRSRHQBVBUJCF-UHFFFAOYSA-N	2,2',3,3',4',5-Hexachloro-4-biphenylol	C12H4Cl6O	376.878		chebi:27096		cas	158076-62-1;	;kegg	C14728;	;formula	C12H4Cl6O
chebi:125678				N-[2-(3,4-dihydroxyphenyl)ethyl]acetamide		195.216	OFSAJYZMIPNPHE-UHFFFAOYSA-N	C10H13NO3	InChI=1S/C10H13NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3,6,13-14H,4-5H2,1H3,(H,11,12)	CC(=O)NCCC1=CC(=C(C=C1)O)O		chebi:37622		lincs	LSM-37245;	;formula	C10H13NO3
chebi:94980				[5-[5-[5-(hydroxymethyl)-2-thiophenyl]-2-furanyl]-2-thiophenyl]methanol		292.376	InChI=1S/C14H12O3S2/c15-7-9-1-5-13(18-9)11-3-4-12(17-11)14-6-2-10(8-16)19-14/h1-6,15-16H,7-8H2	C14H12O3S2	KZENBFUSKMWCJF-UHFFFAOYSA-N	C1=C(SC(=C1)C2=CC=C(O2)C3=CC=C(S3)CO)CO				lincs	LSM-6201;	;formula	C14H12O3S2
chebi:81231				Cinnamtannin D2		O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3O[C@@]5(Oc6c([C@@H]7[C@@H](O)[C@H](Oc8cc(O)cc(O)c78)c7ccc(O)c(O)c7)c(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	1153.00870	InChI=1S/C60H48O24/c61-23-13-34(71)42-40(14-23)80-54(20-2-6-26(63)31(68)10-20)51(77)48(42)45-36(73)17-37(74)46-50-47-41(83-60(59(50)79,84-58(45)46)22-4-8-28(65)33(70)12-22)18-38(75)44-49(52(78)55(82-57(44)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-39(76)53(81-56(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,39,48-55,59,61-79H,15H2/t39-,48+,49-,50+,51+,52+,53+,54+,55+,59+,60+/m0/s1	C60H48O24	QRQAODSINXAOBF-BITWWPEZSA-N				kegg	C17633;	;formula	C60H48O24
chebi:65312				corticotropin-releasing hormone (human)		Corticoliberin	SEEPPISLDLTFHLLREVLEMARAEQLAQQAHSNRKLMEII-NH2	CRH	Ser-Glu-Glu-Pro-Pro-Ile-Ser-Leu-Asp-Leu-Thr-Phe-His-Leu-Leu-Arg-Glu-Val-Leu-Glu-Met-Ala-Arg-Ala-Glu-Gln-Leu-Ala-Gln-Gln-Ala-His-Ser-Asn-Arg-Lys-Leu-Met-Glu-Ile-Ile-NH2	InChI=1S/C209H346N60O62S2/c1-31-108(22)163(166(216)291)265-204(329)165(110(24)33-3)266-185(310)130(59-68-158(285)286)244-183(308)132(71-79-333-30)247-188(313)135(81-100(6)7)251-177(302)119(46-37-38-72-210)238-175(300)121(48-40-74-226-208(219)220)240-195(320)144(90-153(215)276)257-198(323)146(95-271)261-194(319)142(88-116-92-223-97-228-116)249-170(295)114(28)231-173(298)123(52-61-150(212)273)241-178(303)124(53-62-151(213)274)235-169(294)113(27)233-186(311)134(80-99(4)5)250-182(307)125(54-63-152(214)275)242-179(304)126(55-64-154(277)278)236-168(293)112(26)230-172(297)120(47-39-73-225-207(217)218)234-167(292)111(25)232-174(299)131(70-78-332-29)246-180(305)128(57-66-156(281)282)245-189(314)139(85-104(14)15)259-201(326)161(106(18)19)263-184(309)129(58-67-157(283)284)243-176(301)122(49-41-75-227-209(221)222)239-187(312)136(82-101(8)9)252-190(315)137(83-102(10)11)253-193(318)143(89-117-93-224-98-229-117)256-192(317)141(87-115-44-35-34-36-45-115)260-202(327)162(107(20)21)264-197(322)140(86-105(16)17)254-196(321)145(91-160(289)290)258-191(316)138(84-103(12)13)255-199(324)147(96-272)262-203(328)164(109(23)32-2)267-200(325)148-50-42-76-268(148)206(331)149-51-43-77-269(149)205(330)133(60-69-159(287)288)248-181(306)127(56-65-155(279)280)237-171(296)118(211)94-270/h34-36,44-45,92-93,97-114,118-149,161-165,270-272H,31-33,37-43,46-91,94-96,210-211H2,1-30H3,(H2,212,273)(H2,213,274)(H2,214,275)(H2,215,276)(H2,216,291)(H,223,228)(H,224,229)(H,230,297)(H,231,298)(H,232,299)(H,233,311)(H,234,292)(H,235,294)(H,236,293)(H,237,296)(H,238,300)(H,239,312)(H,240,320)(H,241,303)(H,242,304)(H,243,301)(H,244,308)(H,245,314)(H,246,305)(H,247,313)(H,248,306)(H,249,295)(H,250,307)(H,251,302)(H,252,315)(H,253,318)(H,254,321)(H,255,324)(H,256,317)(H,257,323)(H,258,316)(H,259,326)(H,260,327)(H,261,319)(H,262,328)(H,263,309)(H,264,322)(H,265,329)(H,266,310)(H,267,325)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H4,217,218,225)(H4,219,220,226)(H4,221,222,227)/t108-,109-,110-,111-,112-,113-,114-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,161-,162-,163-,164-,165-/m0/s1	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)C(N)=O	KLVRDXBAMSPYKH-RKYZNNDCSA-N	Corticotropin releasing hormone	corticotropin-releasing factor (human/rat)	corticotropin-releasing factor (human)	C209H346N60O62S2	human/rat CRF	L-seryl-L-alpha-glutamyl-L-alpha-glutamyl-L-prolyl-L-prolyl-L-isoleucyl-L-seryl-L-leucyl-L-alpha-aspartyl-L-leucyl-L-valyl-L-phenylalanyl-L-histidyl-L-leucyl-L-leucyl-L-arginyl-L-alpha-glutamyl-L-valyl-L-leucyl-L-alpha-glutamyl-L-methionyl-L-alanyl-L-arginyl-L-alanyl-L-alpha-glutamyl-L-glutaminyl-L-leucyl-L-alanyl-L-glutaminyl-L-glutaminyl-L-alanyl-L-histidyl-L-seryl-L-asparaginyl-L-arginyl-L-lysyl-L-leucyl-L-methionyl-L-alpha-glutamyl-L-isoleucyl-L-isoleucinamide	4755.47800		chebi:65311		wikipedia	Corticotropin-releasing_hormone;	;kegg	C16079;	;reaxys	10331364;	;formula	C209H346N60O62S2;	;pmid	22735860	22703673	22734038	22386641	22763913	22698524	21959975	22137972	22000570	22494987	21883143	22198557	22533365
chebi:33911				penten-1-ols				chebi:15734		
chebi:63946				ferrozine free acid		InChI=1S/C20H14N4O6S2/c25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17/h1-12H,(H,25,26,27)(H,28,29,30)	470.47800	C20H14N4O6S2	JFVUMQYWYNDZDK-UHFFFAOYSA-N	OS(=O)(=O)c1ccc(cc1)-c1nnc(nc1-c1ccc(cc1)S(O)(=O)=O)-c1ccccn1	4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonic acid		chebi:33555		cas	32796-55-7;	;reaxys	1190473;	;formula	C20H14N4O6S2
chebi:29004		chebi:18561	chebi:203		(3R)-3-isopropenyl-6-oxoheptanoyl-CoA		(3R)-3-Isopropenyl-6-oxoheptanoyl-CoA	(3R)-3-isopropenyl-6-oxoheptanoyl-coenzyme A	(3R)-3-isopropenyl-6-oxoenanthoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3R)-6-oxo-3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	933.75236	C31H50N7O18P3S	CC(=O)CC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(C)=C	InChI=1S/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24-,25-,26+,30-/m1/s1	(3R)-3-isopropenyl-6-oxoenanthoyl-CoA	VMTHAXKUEKKCEY-PDQACDDGSA-N		chebi:61903	chebi:51006	chebi:61912		um-bbd_compid	c0678;	;kegg	C11407;	;formula	C31H50N7O18P3S
chebi:29422				trihydridonitrate(.1-)		H3N	trihydridonitrate(.1-)	(NH3)(.-)	17.03056	[H][N-]([H])[H]	TZXQEDWSXMUPRS-UHFFFAOYSA-N	InChI=1S/H3N/h1H3/q-1				gmelin	322709;	;formula	H3N
chebi:66033				1-(4'-hydroxy-3'-methoxyphenyl)-7-phenyl-3-heptanone		Yakuchinone-A	1-(4-hydroxy-3-methoxyphenyl)-7-phenylheptan-3-one	312.40280	C20H24O3	TXELARZTKDBEKS-UHFFFAOYSA-N	COc1cc(CCC(=O)CCCCc2ccccc2)ccc1O	InChI=1S/C20H24O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,12,14-15,22H,5-6,9-11,13H2,1H3		chebi:25235	chebi:17087		cas	78954-23-1;	;pmid	10517978	12086399	10518003;	;formula	C20H24O3;	;reaxys	3404294
chebi:88340				JNK inhibitor I		H-Gly-Arg-(Lys)2-(Arg)2-Gln-(Arg)3-(Pro)2-Arg-Pro-Lys-Arg-Pro-(Thr)2-Leu-Asn-Leu-Phe-Pro-Gln-Val-Pro-Arg-Ser-Gln-Asp-Thr-NH2	SAPK Inhibitor I	SAPK Inhibitor 1	(L)-JNKI1	H-GRKKRRQRRRPPRPKRPTTLNLFPQVPRSQDT-NH2	C168H293N67O42	3923.554	JNK inhibitor 1	EMD 420116	EMD-420116	(L)-HIV-TAT48-57-PP-JBD20		chebi:15841		pmid	11147798	11790767;	;formula	C168H293N67O42
chebi:70617				2,3,5,7-Tetrabromobenzofuro[3,2-b]pyrrole		C10H3Br4NO	InChI=1S/C10H3Br4NO/c11-3-1-4-7-9(6(13)10(14)15-7)16-8(4)5(12)2-3/h1-2,15H	472.75300	Brc1cc(Br)c2oc3c(Br)c(Br)[nH]c3c2c1	ICCCQEGUOIWMQK-UHFFFAOYSA-N				pmid	20973551;	;formula	C10H3Br4NO
chebi:111995				1-(2,5-difluorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		BPZWTLHMBRUMNW-DRGJWEBESA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=N4	C30H33F2N5O5	581.611	InChI=1S/C30H33F2N5O5/c1-18-15-37(29(39)24-7-5-6-12-33-24)19(2)17-42-26-11-9-21(14-22(26)28(38)36(3)16-27(18)41-4)34-30(40)35-25-13-20(31)8-10-23(25)32/h5-14,18-19,27H,15-17H2,1-4H3,(H2,34,35,40)/t18-,19-,27-/m1/s1		chebi:24995		lincs	LSM-23408;	;formula	C30H33F2N5O5
chebi:35147				(6'R)-beta,epsilon-carotene		(+)-alpha-carotene	536.87264	InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1	C40H56	(6'R)-beta,epsilon-carotene	CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	alpha-carotene (natural)	ANVAOWXLWRTKGA-NTXLUARGSA-N		chebi:28425		cas	7488-99-5;	;beilstein	2067409;	;formula	C40H56;	;lipid_maps_instance	LMPR01070011
chebi:113728				1-[[(2R,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C29H36N4O4	504.622	QINKYHPKCUNNMN-GOHWNWGWSA-N	InChI=1S/C29H36N4O4/c1-19-16-33(20(2)18-34)28(35)23-13-9-15-25(31(3)4)27(23)37-26(19)17-32(5)29(36)30-24-14-8-11-21-10-6-7-12-22(21)24/h6-15,19-20,26,34H,16-18H2,1-5H3,(H,30,36)/t19-,20+,26+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO				lincs	LSM-25160;	;formula	C29H36N4O4
chebi:79047				D-mannopyranuronic acid		AEMOLEFTQBMNLQ-VANFPWTGSA-N	D-mannopyranuronic acid	D-Mannuronic acid	194.13940	C6H10O7	InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4-,6?/m0/s1	OC1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O		chebi:33076		cas	6906-37-2;	;kegg	C02024;	;reaxys	1427740;	;formula	C6H10O7
chebi:24555				hexadienoic acid		hexadienoic acid	C6H8O2		chebi:26208	chebi:59554		formula	C6H8O2
chebi:102826				1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C21H34N4O4/c1-6-9-22-21(27)24-16-7-8-18-17(10-16)20(26)25(4)12-19(28-5)14(2)11-23-15(3)13-29-18/h7-8,10,14-15,19,23H,6,9,11-13H2,1-5H3,(H2,22,24,27)/t14-,15+,19-/m1/s1	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@H]([C@@H](CN(C2=O)C)OC)C)C	C21H34N4O4	FSHWRMSUZBSSQF-ZRGWGRIASA-N	406.520		chebi:24995		lincs	LSM-14172;	;formula	C21H34N4O4
chebi:69933				7-Hydroxyheptaphylline		CC(C)=CCc1c(O)c(C=O)cc2c3ccc(O)cc3[nH]c12	2,7-dihydroxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde	295.33250	C18H17NO3	InChI=1S/C18H17NO3/c1-10(2)3-5-14-17-15(7-11(9-20)18(14)22)13-6-4-12(21)8-16(13)19-17/h3-4,6-9,19,21-22H,5H2,1-2H3	NRWURNOYKGONNZ-UHFFFAOYSA-N				pmid	21302964;	;formula	C18H17NO3
chebi:37090				1-anthrol		194.22860	1-anthracenol	Oc1cccc2cc3ccccc3cc12	InChI=1S/C14H10O/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9,15H	1-hydroxyanthracene	1-anthrol	MUVQKFGNPGZBII-UHFFFAOYSA-N	C14H10O	alpha-hydroxyanthracene	anthracen-1-ol	alpha-anthrol		chebi:37088		cas	610-50-4;	;beilstein	1869102;	;formula	C14H10O
chebi:77158				1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)		1-oleoyl-2-linoleoyl-GPI (18:1/18:2)	862.09910	PI 18:0/18:2(omega-6)(1-)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	1-oleoyl-2-linoleoyl-GPI	1-octadecanoyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phospho-1D-myo-inositol	1-stearoyl-2-linoleoyl-phosphatidylinositol(1-)	1-octadecanoyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phospho-1D-myo-inositol (1-)	(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40-45,48-52H,3-11,13,15-17,19,21-36H2,1-2H3,(H,53,54)/p-1/b14-12-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1	PI(18:1/18:2)	KZVRAFHIKMDULK-HAVSRZFESA-M	C45H82O13P	18:0/18:2(omega-6) PtdIns(1-)	GPI(18:1/18:2)		chebi:65055	chebi:91036		metacyc	CPD-8325;	;formula	C45H82O13P
chebi:99451				N-[(3-fluorophenyl)methyl]-2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]acetamide		C1C[C@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC(=CC=C2)F)CO)NC(=O)CN3CCOCC3	ZEQYNXCYKJRRAG-OTWHNJEPSA-N	InChI=1S/C21H30FN3O5/c22-16-3-1-2-15(10-16)12-23-20(27)11-17-4-5-18(19(14-26)30-17)24-21(28)13-25-6-8-29-9-7-25/h1-3,10,17-19,26H,4-9,11-14H2,(H,23,27)(H,24,28)/t17-,18+,19-/m0/s1	C21H30FN3O5	423.479		chebi:22475		lincs	LSM-10830;	;formula	C21H30FN3O5
chebi:64387				thiosultap(1-)		310.41200	CN(C)C(CSS(O)(=O)=O)CSS([O-])(=O)=O	thiosultap monoanion	C5H12NO6S4	PYNKFIVDSJSNGL-UHFFFAOYSA-M	InChI=1S/C5H13NO6S4/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)/p-1	S-[2-(dimethylamino)-3-(sulfosulfanyl)propyl] sulfurothioate		chebi:58619		formula	C5H12NO6S4
chebi:25634				octadecenoic acid		C18H34O2	octadecenoic acid		chebi:25413	chebi:53339	chebi:15904		pmid	19106329	18832207	7276754;	;formula	C18H34O2
chebi:66348				3-O-vanillyceanothic acid		636.81470	(1R,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)-2-[(4-hydroxy-3-methoxybenzoyl)oxy]-3,3,5a,5b,12b-pentamethyl-10-(prop-1-en-2-yl)octadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acid	3-O-(4-hydroxy-3-methoxybenzoyl)ceanothic acid	COc1cc(ccc1O)C(=O)O[C@H]1[C@H](C(O)=O)[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H](CC[C@@]4(CC[C@@]32C)C(O)=O)C(C)=C)C1(C)C	MQPOOTZZZKJBBJ-LJGZSNSNSA-N	C38H52O8	InChI=1S/C38H52O8/c1-20(2)22-13-16-38(33(43)44)18-17-35(5)23(28(22)38)10-12-27-36(35,6)15-14-26-34(3,4)30(29(31(40)41)37(26,27)7)46-32(42)21-9-11-24(39)25(19-21)45-8/h9,11,19,22-23,26-30,39H,1,10,12-18H2,2-8H3,(H,40,41)(H,43,44)/t22-,23+,26-,27-,28+,29+,30-,35+,36+,37-,38-/m0/s1		chebi:35618	chebi:35692		pmid	16595959;	;formula	C38H52O8
chebi:120214				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3-oxanyl]cyclobutanecarboxamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3CCC3	PHXITHQOKRDDQC-DQEVTTJGSA-N	InChI=1S/C21H30N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,14,16-19,24H,5,8-13H2,1H3,(H,22,25)(H,23,26)/t14-,17-,18+,19-/m1/s1	C21H30N2O4	374.475				lincs	LSM-31657;	;formula	C21H30N2O4
chebi:52994				precursor Z		PWFXLXMPGSLEOZ-UHFFFAOYSA-N	345.20530	cyclic pyranopterin monophosphate	cPMP	C10H12N5O7P	InChI=1S/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,6,9,12H,1H2,(H,18,19)(H4,11,13,14,15,17)	Nc1nc2NC3OC4COP(O)(=O)OC4C(=O)C3Nc2c(=O)[nH]1	8-amino-2-hydroxy-4a,5a,9,11,11a,12a-hexahydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridine-10,12(4H,6H)-dione 2-oxide				pmid	16632608	18092812	7836363	20385644	16261263	16669776	20164445	17236133	12571226;	;formula	C10H12N5O7P
chebi:58040				dimethylaminium		C[NH2+]C	InChI=1S/C2H7N/c1-3-2/h3H,1-2H3/p+1	N-methylmethanaminium	dimethylamine	46.09160	dimethylaminium cation	ROSDSFDQCJNGOL-UHFFFAOYSA-O	dimethylazanium	C2H8N		chebi:58855		metacyc	DIMETHYLAMINE;	;formula	C2H8N
chebi:64311				fosaprepitant dimeglumine		CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@@H](O[C@H]1OCCN(Cc2nn(c(=O)[nH]2)P(O)(O)=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F	1004.83370	Fosaprepitant meglumine	C37H56F7N6O16P	(3-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid--1-deoxy-1-(methylamino)-D-glucitol (1/2)	InChI=1S/C23H22F7N4O6P.2C7H17NO5/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38);2*4-13H,2-3H2,1H3/t12-,19+,20-;2*4-,5+,6+,7+/m100/s1	VRQHBYGYXDWZDL-OOZCZQCLSA-N	bis[1-deoxy-1-(methylazaniumyl)-D-glucitol] (3-{[(2R,3S)-2-{(1R,)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonate	MK-0517				kegg	D06597;	;formula	C37H56F7N6O16P;	;cas	265121-04-8;	;patent	EP2303901	US2011130366	WO2010018595;	;pmid	16524680	20533894	20795794	19040346;	;reaxys	8608007
chebi:29588				gibberellin A14		gibberellin 14	(1R,2S,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid	NJEWNTGSXKRWKA-MJPABCAUSA-N	2beta-hydroxy-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid	InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1	[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)CC[C@H](O)[C@@]1(C)C(O)=O	GA14	Gibberellin A14	348.43332	C20H28O5		chebi:35692	chebi:20859		cas	429678-85-3	4955-22-0;	;kegg	C11858;	;knapsack	C00000014;	;formula	C20H28O5;	;lipid_maps_instance	LMPR0104170015
chebi:103095				LSM-14440		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)[C@H](C)CO	InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)28-15-8-7-14-27(28)26-13-6-5-10-23(26)20-38-29(21)18-31(3)39(35,36)25-12-9-11-24(16-25)37-4/h5-16,21-22,29,33H,17-20H2,1-4H3/t21-,22-,29+/m1/s1	C30H36N2O6S	552.684	GTRXSASKUSVSHJ-QLVXXPONSA-N		chebi:35358		lincs	LSM-14440;	;formula	C30H36N2O6S
chebi:39322				1,2,3,4-tetrazine		C2H2N4	InChI=1S/C2H2N4/c1-2-4-6-5-3-1/h1-2H	DPOPAJRDYZGTIR-UHFFFAOYSA-N	1,2,3,4-tetrazine	82.06424	c1cnnnn1		chebi:39321		beilstein	1209497;	;formula	C2H2N4
chebi:103007				(3R,6aR,8R,10aR)-3-hydroxy-N-(2-methoxyphenyl)-8-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		COC1=CC=CC=C1NC(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)NCCC4=CC=NC=C4)O	YKBSBMDVZJDWJN-RKONGDRVSA-N	InChI=1S/C26H34N4O6/c1-34-23-5-3-2-4-21(23)29-26(33)30-15-19(31)16-35-17-24-22(30)7-6-20(36-24)14-25(32)28-13-10-18-8-11-27-12-9-18/h2-5,8-9,11-12,19-20,22,24,31H,6-7,10,13-17H2,1H3,(H,28,32)(H,29,33)/t19-,20-,22-,24+/m1/s1	C26H34N4O6	498.572				lincs	LSM-14353;	;formula	C26H34N4O6
chebi:97832				LSM-9211		WNHZFTQVONQUSH-UHMOLFJZSA-N	C[C@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C	InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-7-5-6-16(12-24)21(18)30-11-10-17-8-9-19(29-4)20(31-17)14-26(3)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17-,19-,20-/m0/s1	C23H31N3O5	429.510		chebi:24995		lincs	LSM-9211;	;formula	C23H31N3O5
chebi:68038				12-O-deacetyl-12-epi-19-deoxy-21-hydroxyscalarin		C[C@@]1(CO)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@]2(C)[C@H]3COC(=O)C3=CC[C@@H]12	LXWMXTKOJPFGPW-NFXGRNOLSA-N	InChI=1S/C25H38O4/c1-22(14-26)9-5-10-23(2)17(22)8-11-24(3)18-7-6-15-16(13-29-21(15)28)25(18,4)20(27)12-19(23)24/h6,16-20,26-27H,5,7-14H2,1-4H3/t16-,17-,18-,19+,20+,22-,23-,24-,25+/m0/s1	C25H38O4	402.56680	(5aS,5bR,7aR,8R,11aR,11bR,13R,13aS,13bR)-13-hydroxy-8-(hydroxymethyl)-5b,8,11a,13a-tetramethyl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydrochryseno[1,2-c]furan-3(1H)-one		chebi:37581		pmid	21341710;	;formula	C25H38O4;	;reaxys	15815956
chebi:66368				4-methylaeruginoic acid		237.27500	OXCVIPGXPILNPT-LLVKDONJSA-N	C[C@@]1(CSC(=N1)c1ccccc1O)C(O)=O	InChI=1S/C11H11NO3S/c1-11(10(14)15)6-16-9(12-11)7-4-2-3-5-8(7)13/h2-5,13H,6H2,1H3,(H,14,15)/t11-/m1/s1	C11H11NO3S	(4S)-2-(2-hydroxyphenyl)-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid		chebi:25384		chemspider	10446249;	;pmid	9439697	10395484;	;formula	C11H11NO3S;	;reaxys	10437963
chebi:105340				2,6-diphenyl-3-propyl-4-piperidinone oxime		C20H24N2O	308.418	UWBQKEUMMHOFLM-UHFFFAOYSA-N	CCCC1C(NC(CC1=NO)C2=CC=CC=C2)C3=CC=CC=C3	InChI=1S/C20H24N2O/c1-2-9-17-19(22-23)14-18(15-10-5-3-6-11-15)21-20(17)16-12-7-4-8-13-16/h3-8,10-13,17-18,20-21,23H,2,9,14H2,1H3				lincs	LSM-16703;	;formula	C20H24N2O
chebi:117985				2-[(2R,3R,6R)-3-[[(cyclohexylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(phenylmethyl)acetamide		C1CCC(CC1)NC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC=CC=C3	401.500	InChI=1S/C22H31N3O4/c26-15-20-19(25-22(28)24-17-9-5-2-6-10-17)12-11-18(29-20)13-21(27)23-14-16-7-3-1-4-8-16/h1,3-4,7-8,11-12,17-20,26H,2,5-6,9-10,13-15H2,(H,23,27)(H2,24,25,28)/t18-,19+,20-/m0/s1	HHODKCKBDGVCKH-ZCNNSNEGSA-N	C22H31N3O4				lincs	LSM-29434;	;formula	C22H31N3O4
chebi:85394				5'-UAUGUACACUACA-3'		Nc1ccn([C@@H]2O[C@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](COP(O)(=O)O[C@@H]%11[C@@H](COP(O)(=O)O[C@@H]%12[C@@H](COP(O)(=O)O[C@@H]%13[C@@H](CO)O[C@H]([C@@H]%13O)n%13ccc(=O)[nH]c%13=O)O[C@H]([C@@H]%12O)n%12cnc%13c(N)ncnc%12%13)O[C@H]([C@@H]%11O)n%11ccc(=O)[nH]c%11=O)O[C@H]([C@@H]%10O)n%10cnc%11c%10nc(N)[nH]c%11=O)O[C@H]([C@@H]9O)n9ccc(=O)[nH]c9=O)O[C@H]([C@@H]8O)n8cnc9c(N)ncnc89)O[C@H]([C@@H]7O)n7ccc(N)nc7=O)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5ccc(N)nc5=O)O[C@H]([C@@H]4O)n4ccc(=O)[nH]c4=O)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@H]2O)c(=O)n1	4069.47820	U-A-U-G-U-A-C-A-C-U-A-C-A	UpApUpGpUpApCpApCpUpApCpA	VYBPDSVUUVISDY-YQEYYAQJSA-N	C123H153N47O88P12	InChI=1S/C123H153N47O88P12/c124-52-1-8-158(117(191)149-52)105-68(179)80(248-259(198,199)222-16-40-65(176)66(177)103(235-40)165-33-143-59-91(127)133-28-138-96(59)165)41(236-105)17-225-266(212,213)255-88-49(244-113(76(88)187)168-36-146-62-94(130)136-31-141-99(62)168)25-231-263(206,207)251-83-44(239-108(71(83)182)162-12-5-56(173)153-121(162)195)20-224-261(202,203)249-81-42(237-106(69(81)180)159-9-2-53(125)150-118(159)192)18-226-267(214,215)256-87-48(243-112(75(87)186)167-35-145-61-93(129)135-30-140-98(61)167)24-230-262(204,205)250-82-43(238-107(70(82)181)160-10-3-54(126)151-119(160)193)19-227-268(216,217)257-89-50(245-114(77(89)188)169-37-147-63-95(131)137-32-142-100(63)169)26-232-264(208,209)252-84-46(241-109(72(84)183)163-13-6-57(174)154-122(163)196)22-229-270(220,221)258-90-51(246-115(78(90)189)170-38-148-64-101(170)156-116(132)157-102(64)190)27-233-265(210,211)253-85-45(240-110(73(85)184)164-14-7-58(175)155-123(164)197)21-228-269(218,219)254-86-47(242-111(74(86)185)166-34-144-60-92(128)134-29-139-97(60)166)23-223-260(200,201)247-79-39(15-171)234-104(67(79)178)161-11-4-55(172)152-120(161)194/h1-14,28-51,65-90,103-115,171,176-189H,15-27H2,(H,198,199)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H,220,221)(H2,124,149,191)(H2,125,150,192)(H2,126,151,193)(H2,127,133,138)(H2,128,134,139)(H2,129,135,140)(H2,130,136,141)(H2,131,137,142)(H,152,172,194)(H,153,173,195)(H,154,174,196)(H,155,175,197)(H3,132,156,157,190)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-/m1/s1				pmid	8612352;	;formula	C123H153N47O88P12
chebi:77569				trovafloxacin(1+)		WVPSKSLAZQPAKQ-CDMJZVDBSA-O	InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/p+1/t10-,11+,16+	trovafloxacin cation	C20H16F3N4O3	(1R,5S,6s)-3-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]-3-azabicyclo[3.1.0]hexan-6-aminium	417.36070	[NH3+][C@H]1[C@@H]2CN(C[C@H]12)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F				formula	C20H16F3N4O3
chebi:81072				Astrapterocarpan		InChI=1S/C17H16O5/c1-19-13-6-5-10-12-8-21-14-7-9(18)3-4-11(14)15(12)22-16(10)17(13)20-2/h3-7,12,15,18H,8H2,1-2H3/t12-,15-/m0/s1	C17H16O5	300.30590	UOVGCLXUTLXAEC-WFASDCNBSA-N	COc1ccc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2c1OC		chebi:26377		kegg	C17416;	;formula	C17H16O5
chebi:91973				1-[2-(3,4-dihydro-1H-2-benzopyran-1-yl)ethyl]-4-(4-fluorophenyl)piperazine		340.435	C21H25FN2O	C1COC(C2=CC=CC=C21)CCN3CCN(CC3)C4=CC=C(C=C4)F	InChI=1S/C21H25FN2O/c22-18-5-7-19(8-6-18)24-14-12-23(13-15-24)11-9-21-20-4-2-1-3-17(20)10-16-25-21/h1-8,21H,9-16H2	UKOCGOXTVCIACM-UHFFFAOYSA-N				lincs	LSM-1931;	;formula	C21H25FN2O
chebi:112148				1-(4-chlorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33ClN4O4	UTSKQZKBDSTIJA-SAHWJRBASA-N	489.008	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C25H33ClN4O4/c1-16-13-29(3)17(2)15-34-22-11-10-20(12-21(22)24(31)30(4)14-23(16)33-5)28-25(32)27-19-8-6-18(26)7-9-19/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17+,23-/m1/s1		chebi:24995		lincs	LSM-23560;	;formula	C25H33ClN4O4
chebi:109511				LSM-20909		JXDFFCDUPOKUII-UHFFFAOYSA-N	C18H12N4S	InChI=1S/C18H12N4S/c1-10-7-8-12-15-16(23-18(12)21-10)14(11-5-3-2-4-6-11)13(9-19)17(20)22-15/h2-8H,1H3,(H2,20,22)	CC1=NC2=C(C=C1)C3=C(S2)C(=C(C(=N3)N)C#N)C4=CC=CC=C4	316.381				lincs	LSM-20909;	;formula	C18H12N4S
chebi:110299				2-[(1R,3S,4aR,9aS)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C25H29N3O5	InChI=1S/C25H29N3O5/c29-14-22-24-20(11-18(32-22)12-23(30)26-13-15-6-7-15)19-10-17(8-9-21(19)33-24)28-25(31)27-16-4-2-1-3-5-16/h1-5,8-10,15,18,20,22,24,29H,6-7,11-14H2,(H,26,30)(H2,27,28,31)/t18-,20+,22+,24-/m0/s1	451.516	C1CC1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5	TUZKBHQBMODFEV-AYEZKCMBSA-N				lincs	LSM-21748;	;formula	C25H29N3O5
chebi:75216		chebi:43839		1-O-octadecyl-sn-glycero-3-phosphocholine		GPC(O-18:0/0:0)	PC(O-18:0/0:0)	(2R)-2-hydroxy-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	509.701	GPC(O-18:0)	LysoPC(18:0e/0:0)	C26H56NO6P	1-O-octadecyl-sn-glycero-3-phosphocholine	LysoPC(O-18:0)	1-stearyl-GPC (O-18:0)	1-O-Octadecylglycerol-3-phosphatidylcholine	1-stearyl-GPC	InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/t26-/m1/s1	1-octadecyl-sn-glycero-3-phosphocholine	[C@@H](COCCCCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O	XKBJVQHMEXMFDZ-AREMUKBSSA-N		chebi:30909		pdbechem	LPE;	;hmdb	HMDB11149;	;formula	509.701	C26H56NO6P;	;lipid_maps_instance	LMGP01060014;	;pmid	3444370	2230220	7318049	12475227;	;reaxys	3571142
chebi:99826				N-[(2R,3R,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyridinecarboxamide		InChI=1S/C21H21F2N3O4/c22-14-7-13(8-15(23)9-14)11-25-20(28)10-16-4-5-17(19(12-27)30-16)26-21(29)18-3-1-2-6-24-18/h1-9,16-17,19,27H,10-12H2,(H,25,28)(H,26,29)/t16-,17+,19-/m0/s1	C1=CC=NC(=C1)C(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=CC(=C3)F)F	417.407	UVJMALWFIRFJAR-SCTDSRPQSA-N	C21H21F2N3O4		chebi:25529		lincs	LSM-11205;	;formula	C21H21F2N3O4
chebi:76259				oxyphenbutazone hydrate		Oxyphenbutazone	C19H22N2O4	O.CCCCC1C(=O)N(N(C1=O)c1ccc(O)cc1)c1ccccc1	4-Butyl-1-(p-hydroxyphenyl)-2-phenyl-3,5-pyrazolidinedione monohydrate	Tandearil	CNDQSXOVEQXJOE-UHFFFAOYSA-N	4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione hydrate	342.38900	4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione--water (1/1)	oxyphenbutazone monohydrate	InChI=1S/C19H20N2O3.H2O/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15;/h4-8,10-13,17,22H,2-3,9H2,1H3;1H2				cas	7081-38-1;	;wikipedia	Oxyphenbutazone;	;kegg	D05319;	;reaxys	5786228;	;formula	C19H22N2O4
chebi:114734				2-bromo-N-(4-ethylphenyl)benzamide		304.182	OUXGAIHLHUOONA-UHFFFAOYSA-N	C15H14BrNO	CCC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2Br	InChI=1S/C15H14BrNO/c1-2-11-7-9-12(10-8-11)17-15(18)13-5-3-4-6-14(13)16/h3-10H,2H2,1H3,(H,17,18)		chebi:22702		lincs	LSM-26196;	;formula	C15H14BrNO
chebi:88678				PI(20:0/20:4(5Z,8Z,11Z,14Z))		Phosphatidylinositol(20:0/20:4)	PI(20:0/20:4w6)	InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,41,44-49,52-56H,3-11,13,15-17,19,21-23,25,27-29,31,33-40H2,1-2H3,(H,57,58)/b14-12-,20-18-,26-24-,32-30-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	Phosphatidylinositol(20:0/20:4w6)	PIno(40:4)	PIno(20:0/20:4n6)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	915.183	PIno(20:0/20:4w6)	PI(20:0/20:4)	PI(40:4)	PIno(20:0/20:4)	Phosphatidylinositol(20:0/20:4n6)	Phosphatidylinositol(40:4)	PI(20:0/20:4n6)	[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(icosanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	1-Eicosanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	1-Arachidonyl-2-arachidonoyl-sn-glycero-3-phosphoinositol	FPYBELXGPLJKPW-ZINMHCEPSA-N	C49H87O13P		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09869;	;metacyc	Phosphatidylinositols;	;formula	C49H87O13P;	;pmid	20671299
chebi:127311				N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-pyridinecarboxamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=CC=NC=C4)[C@@H](C)CO	499.624	C26H33N3O5S	InChI=1S/C26H33N3O5S/c1-18-15-29(19(2)17-30)35(32,33)25-9-8-22(20-6-4-5-7-20)14-23(25)34-24(18)16-28(3)26(31)21-10-12-27-13-11-21/h6,8-14,18-19,24,30H,4-5,7,15-17H2,1-3H3/t18-,19-,24-/m0/s1	UUKRRDUZPZRNGK-JXQFQVJHSA-N		chebi:25529		lincs	LSM-38870;	;formula	C26H33N3O5S
chebi:29589				gibberellin A14 aldehyde		Gibberellin A14 aldehyde	C20H28O4	332.43392	InChI=1S/C20H28O4/c1-11-8-20-9-12(11)4-5-14(20)18(2)7-6-15(22)19(3,17(23)24)16(18)13(20)10-21/h10,12-16,22H,1,4-9H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18+,19-,20-/m1/s1	YMDYUWHAQBYOMU-HYAYUQHRSA-N	(1R,2S,3S,4S,5S,8S,9S,12R)-2-formyl-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-4-carboxylic acid	10beta-formyl-2beta-hydroxy-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha-carboxylic acid	[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@@]1([H])[C@@]2(C)CC[C@H](O)[C@@]1(C)C(O)=O		chebi:20859	chebi:38305		beilstein	2706728;	;kegg	C11853;	;formula	C20H28O4;	;lipid_maps_instance	LMPR0104170010;	;cas	35470-76-9;	;reaxys	2706728;	;knapsack	C00007331
chebi:99886				N-[(2S,4aR,12aR)-5-methyl-2-[2-(4-morpholinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide		InChI=1S/C27H29F2N3O6/c1-31-22-6-4-18(14-25(33)32-8-10-36-11-9-32)38-24(22)15-37-23-7-3-17(13-19(23)27(31)35)30-26(34)16-2-5-20(28)21(29)12-16/h2-3,5,7,12-13,18,22,24H,4,6,8-11,14-15H2,1H3,(H,30,34)/t18-,22+,24-/m0/s1	RISZPRWRWDPXQV-ANJVHQHFSA-N	C27H29F2N3O6	529.533	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N5CCOCC5				lincs	LSM-11265;	;formula	C27H29F2N3O6
chebi:111858				N-[(4R,7R,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		AQYOFVQGYZLVTG-QJMRKGMQSA-N	471.565	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC(=CC=C3)F	C26H34FN3O4	InChI=1S/C26H34FN3O4/c1-17-13-30(14-20-7-6-8-21(27)11-20)18(2)16-34-24-10-9-22(28-19(3)31)12-23(24)26(32)29(4)15-25(17)33-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)/t17-,18-,25-/m1/s1		chebi:24995		lincs	LSM-23271;	;formula	C26H34FN3O4
chebi:108059				N-tert-butyl-2-(2-furanyl)-2-[[2-[5-(5-methyl-2-furanyl)-2-tetrazolyl]-1-oxoethyl]-(thiophen-2-ylmethyl)amino]acetamide		KLVIWFOZQCTLQL-UHFFFAOYSA-N	InChI=1S/C23H26N6O4S/c1-15-9-10-18(33-15)21-25-27-29(26-21)14-19(30)28(13-16-7-6-12-34-16)20(17-8-5-11-32-17)22(31)24-23(2,3)4/h5-12,20H,13-14H2,1-4H3,(H,24,31)	CC1=CC=C(O1)C2=NN(N=N2)CC(=O)N(CC3=CC=CS3)C(C4=CC=CO4)C(=O)NC(C)(C)C	482.557	C23H26N6O4S				lincs	LSM-19436;	;formula	C23H26N6O4S
chebi:70324				6-epi-guttiferone J		CC(C)=CCC[C@@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C(=O)C(C(=O)c1cccc(O)c1)=C2O	BRKJGVUPNGKMRP-RHOXKHGNSA-N	(1S,5S,7S,8S)-4-Hydroxy-3-(3-hydroxybenzoyl)-8-methyl-1,5,7-tris(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione	InChI=1S/C38H50O5/c1-24(2)12-11-19-36(9)29(16-15-25(3)4)23-37(20-17-26(5)6)33(41)31(32(40)28-13-10-14-30(39)22-28)34(42)38(36,35(37)43)21-18-27(7)8/h10,12-15,17-18,22,29,39,41H,11,16,19-21,23H2,1-9H3/t29-,36-,37-,38+/m0/s1	586.80060	C38H50O5				chemspider	28288247;	;pmid	21028890;	;formula	C38H50O5
chebi:34794				IAA-94		RNOJGTHBMJBOSP-KRWDZBQOSA-N	Indanyloxyacetic acid	InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)/t17-/m0/s1	IAA-94	C[C@]1(Cc2cc(OCC(O)=O)c(Cl)c(Cl)c2C1=O)C1CCCC1	357.229	C17H18Cl2O4		chebi:24789		cas	54197-31-8;	;lincs	LSM-3913;	;kegg	C13703;	;formula	C17H18Cl2O4
chebi:29407				hydroxidotrioxidosulfur(.)		[SO3(OH)](.)	hydroxidotrioxidosulfur(.)	HOSO3(.)	97.07154	InChI=1S/HO4S/c1-5(2,3)4/h(H,1,2,3)	[H]OS([O])(=O)=O	HO4S	NIAGBSSWEZDNMT-UHFFFAOYSA-N				gmelin	239875;	;formula	HO4S
chebi:74261				(21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-CoA(4-)		3-oxo-(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA(4-)	C57H90N7O18P3S	(21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-coenzyme A(4-)	(21Z,24Z,27Z,30Z,33Z)-3-ketohexatriacontapentaenoyl-CoA(4-)	KBBHZGUAXMCNED-WHAHIZGXSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(21Z,24Z,27Z,30Z,33Z)-3-oxohexatriaconta-21,24,27,30,33-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	3-oxo-C36:5(omega-3)-CoA(4-)	3-keto-(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA(4-)	21cis,24cis,27cis,30cis,33cis-3-oxohexatriacontapentaenoyl-CoA(4-)	3-oxo-(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA	(21Z,24Z,27Z,30Z,33Z)-3-ketohexatriacontapentaenoyl-coenzyme A(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	1286.34700	InChI=1S/C57H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,43-44,46,50-52,56,68-69H,4,7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1		chebi:84948	chebi:57347		formula	C57H90N7O18P3S
chebi:27486		chebi:19156	chebi:762		16,17-didehydropregnenolone		[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])C(C)=O	5,16-pregnadien-3beta-ol-20-one	Delta(16)-pregnenolone	314.46170	C21H30O2	3beta-hydroxypregna-5,16-dien-20-one	16-dehydropregnenolone	16,17-Didehydropregnenolone	InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1	YLFRRPUBVUAHSR-RRPFGEQOSA-N	(3beta)-3-hydroxypregna-5,16-dien-20-one		chebi:36836	chebi:36885	chebi:51689		beilstein	1009330;	;cas	1162-53-4;	;kegg	C06392;	;reaxys	1009330;	;formula	C21H30O2
chebi:37550		chebi:9225	chebi:26742		sphingosine 1-phosphate		(2S,3R,4E)-2-amino-4-octadecene-1,3-diol 1-(dihydrogen phosphate)	sphingosine-1-phosphate	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)COP(O)(O)=O	Sphing-4-enine 1-phosphate	InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1	S1P	Sphingosine 1-phosphate	D-erythro-sphingosine 1-phosphate	(2-amino-3-hydroxy-octadec-4-enoxy)phosphonic acid	DUYSYHSSBDVJSM-KRWOKUGFSA-N	C18H38NO5P	379.47180	(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate	C18-Sphingosine 1-phosphate	Sphingosine 1-phosphic acid		chebi:77068		wikipedia	Sphingosine-1-phosphate;	;beilstein	5877213;	;kegg	C06124;	;hmdb	HMDB00277;	;formula	C18H38NO5P;	;lipid_maps_instance	LMSP01050001;	;cas	26993-30-6;	;pmid	12586615	18155002	19350109	17361098	18973762	17391120	16956968	19081473	12742827	16554657	15778280	11739995	16322129	15696050	12509810	16913663	17561264	12401202	19293152	16162874	15761190	12069830	17158356	12833634	16243846	15258919	19636535	16129068	11331099	11324700	19082500	15567060	12963123	12069819	19556602	18502612	15326035	16339142	18387885	12746430	12730100	19815502	12062172	15143482	15292266	15734735	15992170	11418470	17308123	17409372	17517398	12039947	12778803	15044318	15728255	11470796	18541717	17374154	18787560	17098744	17220911	16940153	15354862	15158755	15317688	17904858	19423865	16046448	19620297	12963813	19662499	19808013	16434032	19268560	11278407	15476260;	;reaxys	5877213
chebi:83854				(1R,2R)-bitertanol		VGPIBGGRCVEHQZ-RBUKOAKNSA-N	C20H23N3O2	InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3/t18-,19+/m0/s1	(1R,2R)-1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol	CC(C)(C)[C@@H](O)[C@@H](Oc1ccc(cc1)-c1ccccc1)n1cncn1	337.41550		chebi:83851		formula	C20H23N3O2
chebi:37130				caeside		132.90545	caeside(-I)	caeside	caeside(1-)	[Cs-]	InChI=1S/Cs/q-1	Cs	NFFJFSFVERDMBQ-UHFFFAOYSA-N	Cd(-)				formula	Cs
chebi:10642		chebi:26614		scyllo-inositol		Scyllitol	(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol	O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	CDAISMWEOUEBRE-CDRYSYESSA-N	1,3,5/2,4,6-cyclohexanehexol	Quercinitol	180.15588	C6H12O6	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-	Cocositol	scyllo-Inositol	scyllo-inositol		chebi:24848		cas	488-59-5;	;kegg	C06153;	;formula	C6H12O6;	;gmelin	561300;	;beilstein	2206312;	;pmid	24352657;	;reaxys	2206312
chebi:66799				6-(2-Pyrrolidinone-5-yl)-(-)-epicatechin		373.35670	O[C@@H]1Cc2c(O)c(C3CCC(=O)N3)c(O)cc2O[C@@H]1c1ccc(O)c(O)c1	UCIRBQYYKCLWFF-SEKYPHQKSA-N	C19H19NO7	InChI=1S/C19H19NO7/c21-11-3-1-8(5-12(11)22)19-14(24)6-9-15(27-19)7-13(23)17(18(9)26)10-2-4-16(25)20-10/h1,3,5,7,10,14,19,21-24,26H,2,4,6H2,(H,20,25)/t10?,14-,19-/m1/s1				pmid	19336935;	;formula	C19H19NO7
chebi:61851				beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp		beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	InChI=1S/C32H55NO26/c1-7(38)33-13-17(42)26(58-32-22(47)19(44)15(40)9(3-35)54-32)12(56-29(13)59-27-16(41)10(4-36)52-28(50)24(27)49)6-51-30-23(48)20(45)25(11(5-37)55-30)57-31-21(46)18(43)14(39)8(2-34)53-31/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17-,18+,19+,20-,21-,22-,23-,24-,25-,26-,27+,28-,29+,30-,31+,32+/m1/s1	SOHDKALVEKZCCL-LEEOCJEISA-N	869.77020	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O	C32H55NO26				pmid	18678667;	;formula	C32H55NO26
chebi:57392				propionyl-CoA(4-)		3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(propanoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)	QAQREVBBADEHPA-IEXPHMLFSA-J	819.56600	CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	propanoyl-CoA	C24H36N7O17P3S	InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t13-,17-,18-,19+,23-/m1/s1		chebi:58342		formula	C24H36N7O17P3S
chebi:104853				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylmethanesulfonamide		513.692	InChI=1S/C25H43N3O6S/c1-18-15-28(19(2)17-29)25(30)22-14-21(26(4)5)11-12-23(22)34-20(3)10-8-9-13-33-24(18)16-27(6)35(7,31)32/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19-,20+,24+/m0/s1	ORDOAKKGIRZCMJ-PWSZPPJVSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	C25H43N3O6S		chebi:24995		lincs	LSM-16216;	;formula	C25H43N3O6S
chebi:20964				D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide		D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3beta-D-galactosyl-1,4-beta-D-glucosylceramides	D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides		chebi:20971		kegg	C04915;	;formula	
chebi:117703				1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		InChI=1S/C34H46N4O5/c1-23-20-38(24(2)22-39)33(40)29-19-27(35-34(41)36-30-15-10-13-26-12-6-7-14-28(26)30)16-17-31(29)43-25(3)11-8-9-18-42-32(23)21-37(4)5/h6-7,10,12-17,19,23-25,32,39H,8-9,11,18,20-22H2,1-5H3,(H2,35,36,41)/t23-,24+,25-,32+/m1/s1	590.754	C34H46N4O5	HBVPERRGRWZCML-DXJUBFBHSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-29152;	;formula	C34H46N4O5
chebi:93353				6-(3-methoxyphenyl)-N-[(3-methylphenyl)methyl]-4-quinazolinamine		CC1=CC(=CC=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC(=CC=C4)OC	355.433	InChI=1S/C23H21N3O/c1-16-5-3-6-17(11-16)14-24-23-21-13-19(9-10-22(21)25-15-26-23)18-7-4-8-20(12-18)27-2/h3-13,15H,14H2,1-2H3,(H,24,25,26)	OFJDAOPECRJVTF-UHFFFAOYSA-N	C23H21N3O				lincs	LSM-3726;	;formula	C23H21N3O
chebi:107836				N-[4-[(4,4-diethyl-2,5-dioxo-1-imidazolidinyl)methyl]-2-oxo-1-benzopyran-7-yl]carbamic acid ethyl ester		InChI=1S/C20H23N3O6/c1-4-20(5-2)17(25)23(18(26)22-20)11-12-9-16(24)29-15-10-13(7-8-14(12)15)21-19(27)28-6-3/h7-10H,4-6,11H2,1-3H3,(H,21,27)(H,22,26)	401.414	C20H23N3O6	JYIQHEXSSYDSHU-UHFFFAOYSA-N	CCC1(C(=O)N(C(=O)N1)CC2=CC(=O)OC3=C2C=CC(=C3)NC(=O)OCC)CC				lincs	LSM-19213;	;formula	C20H23N3O6
chebi:79102				1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine		InChI=1S/C46H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(48)56-43(41-54-57(51,52)55-42-44(47)46(49)50)40-53-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,39,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,39-37-/t43-,44+/m1/s1	C46H78NO9P	PS(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	CCCCCCCCCCCCCCCC\\C=C/OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	O-[{(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propoxy}(hydroxy)phosphoryl]-L-serine	820.08660	PVBBVCZTXMHVIW-IJFXEMRPSA-N	PS(P-18:0/22:6)		chebi:65240		formula	C46H78NO9P;	;lipid_maps_instance	LMGP03030089
chebi:91891				N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-pyrrolidinyl]-2,6-difluorobenzenesulfonamide		460.475	C18H18F2N2O6S2	C1CN(CC1NS(=O)(=O)C2=C(C=CC=C2F)F)S(=O)(=O)C3=CC4=C(C=C3)OCCO4	InChI=1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)29(23,24)21-12-6-7-22(11-12)30(25,26)13-4-5-16-17(10-13)28-9-8-27-16/h1-5,10,12,21H,6-9,11H2	GTNGQRRXRAEINQ-UHFFFAOYSA-N		chebi:35358		lincs	LSM-1827;	;formula	C18H18F2N2O6S2
chebi:90002				SM(d18:0/22:3(10Z,13Z,16Z))		C22:3 Sphingomyelin	781.142	YTQGMICAWXIKQI-OIMFMVRSSA-N	C45H85N2O6P	N-(15Z-Tetracosenoyl)-sphing-4-enine-1-phosphocholine	InChI=1S/C45H85N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,36,38,43-44,48H,6-13,15,17-19,22,25-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b16-14-,21-20-,24-23-,38-36+/t43-,44+/m0/s1	(2-{[(2S,3R,4E)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienamido]-3-hydroxyoctadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)O		chebi:64583		wikipedia	Sphingomyelin;	;hmdb	HMDB13468;	;pmid	24023812;	;formula	C45H85N2O6P
chebi:91930				2-[6,8-difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid		C22H21F2NO4S	GMJWAIMJHBTYPD-UHFFFAOYSA-N	CS(=O)(=O)C1=CC=C(C=C1)CN2C3=C(CCCC3CC(=O)O)C4=CC(=CC(=C42)F)F	InChI=1S/C22H21F2NO4S/c1-30(28,29)16-7-5-13(6-8-16)12-25-21-14(9-20(26)27)3-2-4-17(21)18-10-15(23)11-19(24)22(18)25/h5-8,10-11,14H,2-4,9,12H2,1H3,(H,26,27)	433.470				lincs	LSM-1870;	;formula	C22H21F2NO4S
chebi:89873				Methyl propionate		C4H8O2	FEMA 2742	Methyl propanoate	88.105	Methyl propylate	Propionic acid, methyl ester	InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3	methyl propanoate	Methyl ester of propanoic acid	O(C)C(CC)=O	Propanoic acid, methyl ester	RJUFJBKOKNCXHH-UHFFFAOYSA-N		chebi:33308		cas	554-12-1;	;hmdb	HMDB30062;	;pmid	17314143	24421258;	;formula	C4H8O2
chebi:32798		chebi:20825	chebi:2339		9-cis,11-trans-octadecadienoic acid		(9Z,11E)-octadeca-9,11-dienoic acid	9(Z),11(E)-octadecadienoic acid	C18H32O2	cis-9,trans-11-CLA	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-	(Z,E)-octadeca-9,11-dienoic acid	280.44548	(9Z,11E)-Octadecadienoic acid	CCCCCC\\C=C\\C=C/CCCCCCCC(O)=O	9-cis-11-trans-linoleic acid	JBYXPOFIGCOSSB-GOJKSUSPSA-N	rumenic acid	9,11-cis,trans-octadecanoic acid	C18:2, n-7,9 trans,cis	cis-9,trans-11 conjugated linoleic acid		chebi:36025		kegg	C04056;	;formula	C18H32O2;	;lipid_maps_instance	LMFA01030118;	;beilstein	1726545;	;reaxys	1726546;	;pmid	18567757	16890934	9727617	19083449	15829653	16303327
chebi:16514		chebi:2006	chebi:20519	chebi:12083		4',5,7-trihydroxy-3'-methoxyflavone		InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3	5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone	COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1	Chrysoeriol	3'-Methoxyapigenin	5,7,4'-Trihydroxy-3'-methoxyflavone	5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one	3'-O-Methylluteolin	5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one	C16H12O6	Luteolin 3'-methyl ether	Chryseriol	SCZVLDHREVKTSH-UHFFFAOYSA-N	300.26290		chebi:25401		cas	491-71-4;	;kegg	C04293;	;formula	C16H12O6;	;lipid_maps_instance	LMPK12110799;	;beilstein	295004;	;metacyc	574-TRIHYDROXY-3-METHOXYFLAVONE;	;pmid	22438130	23122135	22577954	23052184	23017389;	;knapsack	C00001029;	;reaxys	295004
chebi:55402				3-dehydro-D-glucose		APIQNBNBIICCON-KCLVSGOISA-N	OC[C@H]1OC(O)[C@H](O)C(=O)[C@@H]1O	C6H10O6	D-ribo-hexopyranos-3-ulose	178.14000	InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3-,5-,6?/m1/s1				beilstein	6697013;	;formula	C6H10O6
chebi:37766				azinic acid		InChI=1S/H3NO2/c2-1-3/h2H,1H2	49.02936	NH2(O)(OH)	[H][N+]([H])(O)[O-]	hydroxyazane oxide	azinic acid	WIGBIRJTZOHFID-UHFFFAOYSA-N	H3NO2				formula	H3NO2
chebi:92592				2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-propan-2-yloxyphenyl)-4-quinazolinone		KUECXUACQOYKNB-UHFFFAOYSA-N	InChI=1S/C27H24BrN3O2/c1-17(2)33-21-7-5-6-20(15-21)31-26(30-25-9-4-3-8-22(25)27(31)32)13-10-18-16-29-24-12-11-19(28)14-23(18)24/h3-9,11-12,14-17,29H,10,13H2,1-2H3	C27H24BrN3O2	CC(C)OC1=CC=CC(=C1)N2C(=NC3=CC=CC=C3C2=O)CCC4=CNC5=C4C=C(C=C5)Br	502.403				lincs	LSM-2740;	;formula	C27H24BrN3O2
chebi:111090				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C32H47N5O6	SEDRIVHSDUVLLE-CAFXQFFASA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	597.747	InChI=1S/C32H47N5O6/c1-21(2)34-32(41)36(6)19-29-22(3)18-37(23(4)20-38)31(40)27-17-26(35-30(39)25-12-14-33-15-13-25)10-11-28(27)43-24(5)9-7-8-16-42-29/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H,34,41)(H,35,39)/t22-,23+,24+,29-/m1/s1		chebi:24995		lincs	LSM-22533;	;formula	C32H47N5O6
chebi:83321				1,2-dimyrsitoylphosphatidate(2-)		1,2-ditetradecanoylphosphatidate(2-)	InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/p-2	590.77020	CCCCCCCCCCCCCC(=O)OCC(COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC	1,2-dimyristoylglycero-3-phosphate(2-)	2,3-bis(tetradecanoyloxy)propyl phosphate	C31H59O8P	1,2-ditetradecanoylglycero-3-phosphate	OZSITQMWYBNPMW-UHFFFAOYSA-L		chebi:57739		pmid	8034597;	;formula	C31H59O8P
chebi:15996		chebi:24451	chebi:13342	chebi:5234	chebi:42934		GTP		GTP	GUANOSINE-5'-TRIPHOSPHATE	InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1	C10H16N5O14P3	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O	523.18062	5'-GTP	guanosine triphosphate	H4gtp	XKMLYUALXHKNFT-UUOKFMHZSA-N	guanosine 5'-(tetrahydrogen triphosphate)	Guanosine 5'-triphosphate	guanosine 5'-triphosphoric acid		chebi:37121	chebi:37045		cas	86-01-1;	;pdbechem	GTP;	;kegg	C00044;	;formula	C10H16N5O14P3;	;beilstein	74004	1201437;	;drugbank	DB04137;	;knapsack	C00007223
chebi:109685				3-[2-(5-chloro-2-hydroxyanilino)-1-nitroethenyl]-3H-isobenzofuran-1-one		InChI=1S/C16H11ClN2O5/c17-9-5-6-14(20)12(7-9)18-8-13(19(22)23)15-10-3-1-2-4-11(10)16(21)24-15/h1-8,15,18,20H	LPWFEDGLJDFTSH-UHFFFAOYSA-N	346.722	C1=CC=C2C(=C1)C(OC2=O)C(=CNC3=C(C=CC(=C3)Cl)O)[N+](=O)[O-]	C16H11ClN2O5				lincs	LSM-21113;	;formula	C16H11ClN2O5
chebi:103313				LSM-14657		UIYBGHYPRRSBHH-XEYPJELSSA-N	InChI=1S/C22H28N4O4/c1-3-5-14-6-7-18-19-16(10-25(18)22(14)29)17(11-27)20(21(28)23-8-4-2)26(19)9-15-12-30-13-24-15/h3,5-7,12-13,16-17,19-20,27H,4,8-11H2,1-2H3,(H,23,28)/t16-,17-,19+,20-/m0/s1	412.483	CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C=CC)[C@@H]2N1CC4=COC=N4)CO	C22H28N4O4		chebi:22475		lincs	LSM-14657;	;formula	C22H28N4O4
chebi:44725		chebi:44723	chebi:30862		dihydro-5-azaorotic acid		dihydro-5-azaorotic acid	159.10032	IRFZLMWJJPULRF-UHFFFAOYSA-N	OC(=O)C1NC(=O)NC(=O)N1	hexahydro-4,6-dioxo-1,3,5-triazine-2-carboxylic acid	5-aza-5,6-dihydroorotic acid	InChI=1S/C4H5N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h1H,(H,8,9)(H3,5,6,7,10,11)	4,6-dioxo-1,3,5-triazinane-2-carboxylic acid	C4H5N3O4		chebi:25384		beilstein	167335;	;cas	499-09-2;	;pdbechem	OXC;	;formula	159.10032	C4H5N3O4
chebi:30558				plumbyl		PbH3(.)	210.22382	H3Pb	(PbH3)(.)	InChI=1S/Pb.3H	JPLOCYYVSMFUCR-UHFFFAOYSA-N	[H][Pb]([H])[H]	plumbyl	trihydridolead(.)				gmelin	814217;	;formula	H3Pb
chebi:92846				(3S)-3-[[[(2S)-1-[(2S)-2-[[(4-amino-3-chlorophenyl)-oxomethyl]amino]-3,3-dimethyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-cyanopropanoic acid		CC(C)(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C#N)NC(=O)C2=CC(=C(C=C2)N)Cl	C22H28ClN5O5	KENKPOUHXLJLEY-QANKJYHBSA-N	477.942	InChI=1S/C22H28ClN5O5/c1-22(2,3)18(27-19(31)12-6-7-15(25)14(23)9-12)21(33)28-8-4-5-16(28)20(32)26-13(11-24)10-17(29)30/h6-7,9,13,16,18H,4-5,8,10,25H2,1-3H3,(H,26,32)(H,27,31)(H,29,30)/t13-,16-,18+/m0/s1		chebi:16670		lincs	LSM-3072;	;formula	C22H28ClN5O5
chebi:46852				N-(sulfoalkyl)piperazine		N-(sulfoalkyl)piperazines		chebi:33551		formula	
chebi:126648				1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-10-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		554.660	InChI=1S/C28H34N4O6S/c1-18-15-32(19(2)17-33)27(34)22-12-8-14-24(30-39(4,36)37)26(22)38-25(18)16-31(3)28(35)29-23-13-7-10-20-9-5-6-11-21(20)23/h5-14,18-19,25,30,33H,15-17H2,1-4H3,(H,29,35)/t18-,19+,25-/m0/s1	C28H34N4O6S	ZCTHAUMPHRHCFX-CEYNDMKZSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO				lincs	LSM-38211;	;formula	C28H34N4O6S
chebi:119559				1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		C28H36N4O4	InChI=1S/C28H36N4O4/c1-5-14-29-28(35)31(4)18-25-20(2)17-32(21(3)19-33)27(34)24-15-23(16-30-26(24)36-25)13-9-12-22-10-7-6-8-11-22/h6-8,10-11,15-16,20-21,25,33H,5,12,14,17-19H2,1-4H3,(H,29,35)/t20-,21-,25+/m0/s1	492.611	CCCNC(=O)N(C)C[C@@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CCC3=CC=CC=C3)[C@@H](C)CO)C	FGDWBZCHFJENJN-STWLZBDKSA-N		chebi:35618		lincs	LSM-31006;	;formula	C28H36N4O4
chebi:103782				N-[(5S,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide		InChI=1S/C29H39N3O5/c1-19-15-32(16-21-9-10-21)20(2)18-37-26-14-23(30-28(33)22-7-6-8-24(13-22)35-4)11-12-25(26)29(34)31(3)17-27(19)36-5/h6-8,11-14,19-21,27H,9-10,15-18H2,1-5H3,(H,30,33)/t19-,20-,27-/m1/s1	C29H39N3O5	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4	509.638	MBZIAPCTYFYNLY-SEXOINJZSA-N		chebi:24995		lincs	LSM-15126;	;formula	C29H39N3O5
chebi:53108		chebi:78575		aflatoxin B1 triol		aflatoxin B1 trialcohol	7-hydroxy-9-methoxy-6-(1,3,4-trihydroxybutan-2-yl)-1,2-dihydrocyclopenta[c]chromene-3,4-dione	350.32000	COc1cc(O)c(C(CO)C(O)CO)c2oc(=O)c3C(=O)CCc3c12	InChI=1S/C17H18O8/c1-24-12-4-10(21)13(8(5-18)11(22)6-19)16-15(12)7-2-3-9(20)14(7)17(23)25-16/h4,8,11,18-19,21-22H,2-3,5-6H2,1H3	C17H18O8	OKGOPKLFGPTQFQ-UHFFFAOYSA-N		chebi:35618	chebi:76224		pmid	11409944;	;formula	C17H18O8
chebi:7518				Nepetalactone cis-trans-form		Nepetalactone cis-trans-form	C10H14O2	ZDKZHVNKFOXMND-NBEYISGCSA-N	C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C	166.217	InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9+/m0/s1				cas	21651-62-7;	;kegg	C09791;	;knapsack	C00003091;	;formula	C10H14O2
chebi:85111				6-saturated-trans,trans-2,4-dienoyl-CoA(4-)		(2E,4E)-(5,6-saturated)-dienoyl-CoA	C27H37N7O17P3SR	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C=C\\C[*]		chebi:85101		formula	C27H37N7O17P3SR
chebi:46963				2-aminooctadecene-1,3-diol		2-aminooctadecene-1,3-diols	C18H37NO2	2-aminooctadecene-1,3-diol		chebi:22501		formula	C18H37NO2
chebi:106673				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		VYMZHXXUXXOUBO-AHIWAGSCSA-N	InChI=1S/C18H29N3O5S/c1-12-9-19-13(2)11-26-16-8-14(20-27(5,23)24)6-7-15(16)18(22)21(3)10-17(12)25-4/h6-8,12-13,17,19-20H,9-11H2,1-5H3/t12-,13+,17-/m0/s1	399.507	C18H29N3O5S	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-18031;	;formula	C18H29N3O5S
chebi:64528				alpha-D-Galp-(1->3)-beta-D-GalpNAc		alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose	alpha-D-Gal-(1->3)-beta-D-GalNAc	C14H25NO11	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	alpha-Gal-(1->3)-beta-GalNAc	Galalpha1-3-GalNAcbeta	2-acetamido-2-deoxy-3-O-alpha-D-galactopyranosyl-beta-D-galactopyranose	383.34840	InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14-/m1/s1	HMQPEDMEOBLSQB-MDCRHDATSA-N	Gala1-3GalNAcb	2-(acetylamino)-2-deoxy-3-O-alpha-D-galactopyranosyl-beta-D-galactopyranose	Galalpha1-3GalNAcbeta	Gal-alpha1,3-GalNAc-beta		chebi:60931		pmid	12626386	19443021	25568069;	;formula	C14H25NO11
chebi:72501				sphingomyelin 28:2		SM 28:2	SM(28:2)	616.457994	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	C33H65N2O6P	sphingomyelin(28:2)		chebi:64583		formula	C33H65N2O6P
chebi:119428				LSM-30877		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(28-12-8-9-13-29(28)35(32)4)27-11-7-6-10-24(27)21-42-30(22)19-34(3)43(39,40)26-16-14-25(41-5)15-17-26/h6-17,22-23,30,37H,18-21H2,1-5H3/t22-,23+,30-/m1/s1	GGYLTZASASDOIP-DUELTEGESA-N	C33H39N3O6S	605.747		chebi:46867		lincs	LSM-30877;	;formula	C33H39N3O6S
chebi:57888				4-carboxylatomethyl-4-methylbut-2-en-1,4-olide(1-)		155.12810	InChI=1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)/p-1	2-(2-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetate	(2-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetate	C7H7O4	FIKLRROSHXQNFN-UHFFFAOYSA-M	CC1(CC([O-])=O)OC(=O)C=C1	4-carboxylatomethyl-4-methylbut-2-en-1,4-olide anion	4-carboxylatomethyl-4-methylbut-2-en-1,4-olide		chebi:35757		formula	C7H7O4
chebi:69031				Cyclo(glycyltryptophyl)		(3S)-3-(1H-indol-3-ylmethyl)piperazine-2,5-dione	C13H13N3O2	IFQZEERDQXQTLJ-NSHDSACASA-N	243.26120	O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N1	InChI=1S/C13H13N3O2/c17-12-7-15-13(18)11(16-12)5-8-6-14-10-4-2-1-3-9(8)10/h1-4,6,11,14H,5,7H2,(H,15,18)(H,16,17)/t11-/m0/s1				pmid	21967034;	;formula	C13H13N3O2
chebi:101229				N-(cyclohexylmethyl)-2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(1-methyl-4-imidazolyl)sulfonylamino]-2-oxanyl]acetamide		428.548	VHNINRJVEBHVBF-ULQDDVLXSA-N	CN1C=C(N=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3CCCCC3	C19H32N4O5S	InChI=1S/C19H32N4O5S/c1-23-11-19(21-13-23)29(26,27)22-16-8-7-15(28-17(16)12-24)9-18(25)20-10-14-5-3-2-4-6-14/h11,13-17,22,24H,2-10,12H2,1H3,(H,20,25)/t15-,16-,17-/m0/s1				lincs	LSM-12597;	;formula	C19H32N4O5S
chebi:34726				dodecanamide		InChI=1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H2,13,14)	CCCCCCCCCCCC(N)=O	C12H25NO	199.33300	dodecanamide	Lauramide	ILRSCQWREDREME-UHFFFAOYSA-N		chebi:29348		cas	1120-16-7;	;kegg	C13831;	;reaxys	1704821;	;formula	C12H25NO;	;lipid_maps_instance	LMFA08010001
chebi:129647				N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		389.489	CJOIYZPSQGIVSU-CKFHNAJUSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C)[C@@H](C)CO	InChI=1S/C21H31N3O4/c1-13-10-24(14(2)12-25)21(27)17-9-16(22-20(26)15-5-6-15)7-8-18(17)28-19(13)11-23(3)4/h7-9,13-15,19,25H,5-6,10-12H2,1-4H3,(H,22,26)/t13-,14-,19+/m0/s1	C21H31N3O4				lincs	LSM-41198;	;formula	C21H31N3O4
chebi:109431				LSM-20829		InChI=1S/C21H22N2O5/c1-10-6-7-15-13(8-10)9-14(19(24)23-15)18-16(20(25)27-4)11(2)22-12(3)17(18)21(26)28-5/h6-9,16,18H,1-5H3,(H,23,24)	C21H22N2O5	382.411	CC1=CC2=C(C=C1)NC(=O)C(=C2)C3C(C(=NC(=C3C(=O)OC)C)C)C(=O)OC	UPKUNMJOVISLAR-UHFFFAOYSA-N				lincs	LSM-20829;	;formula	C21H22N2O5
chebi:97920				2-[(3R,6aR,8S,10aR)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-piperidin-1-ylethyl)acetamide		C1CCN(CC1)CCNC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3S(=O)(=O)C4=CC=CC=C4)O	495.634	BTHNBOLPOQRYCE-SKWRMQMOSA-N	C24H37N3O6S	InChI=1S/C24H37N3O6S/c28-19-16-27(34(30,31)21-7-3-1-4-8-21)22-10-9-20(33-23(22)18-32-17-19)15-24(29)25-11-14-26-12-5-2-6-13-26/h1,3-4,7-8,19-20,22-23,28H,2,5-6,9-18H2,(H,25,29)/t19-,20+,22-,23+/m1/s1		chebi:35358		lincs	LSM-9299;	;formula	C24H37N3O6S
chebi:127786				1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(2-thiazolylmethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)COC)CC5=NC=CS5)CO	ATQFYPXUBHFLNM-GOSISDBHSA-N	456.560	C23H28N4O4S	InChI=1S/C23H28N4O4S/c1-25-17-8-15(31-3)4-5-16(17)21-22(25)18(10-28)26(9-19-24-6-7-32-19)12-23(21)13-27(14-23)20(29)11-30-2/h4-8,18,28H,9-14H2,1-3H3/t18-/m1/s1				lincs	LSM-39342;	;formula	C23H28N4O4S
chebi:57988				allysine zwitterion		[H]C(=O)CCCC([NH3+])C([O-])=O	GFXYTQPNNXGICT-UHFFFAOYSA-N	2-azaniumyl-6-oxohexanoate	2-ammonio-6-oxohexanoate	145.15640	allysine	InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)	C6H11NO3				formula	C6H11NO3
chebi:88474				DG(16:0/20:4(8Z,11Z,14Z,17Z)/0:0)		DG(16:0/20:4n3)	Diacylglycerol(36:4)	Diacylglycerol(16:0/20:4n3)	Diacylglycerol(16:0/20:4)	DG(36:4)	Diacylglycerol(16:0/20:4w3)	C39H68O5	Diacylglycerol	(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	Diglyceride	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	DAG(16:0/20:4)	616.956	1-Palmitoyl-2-eicsoic acid	DG(16:0/20:4)	1-Palmitoyl-2-eicsoate	DAG(36:4)	1-Palmitoyl-2-eicsoatetraenoyl-sn-glycerol	DAG(16:0/20:4n3)	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,37,40H,3-4,6,8-10,12,14-16,19,21,23-36H2,1-2H3/b7-5-,13-11-,18-17-,22-20-/t37-/m0/s1	DAG(16:0/20:4w3)	GYMMHHODMBOFGD-MILDWRPISA-N	DG(16:0/20:4w3)		chebi:18035		hmdb	HMDB07113;	;pmid	20671299;	;formula	C39H68O5
chebi:1162				2-hydroxyhepta-2,4-dienedioic acid		OC(=O)C\\C=C\\C=C(/O)C(O)=O	InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-3,8H,4H2,(H,9,10)(H,11,12)/b2-1+,5-3-	C7H8O5	(2Z,4E)-2-hydroxyhepta-2,4-dienedioic acid	ZBCBETMBSDTINL-WFTYEQLWSA-N	172.13540		chebi:35692	chebi:33823		kegg	C05600;	;metacyc	CPD-787;	;formula	C7H8O5;	;reaxys	7410552
chebi:42405				(3R,5R)-7-\{4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl\}-3,5-dihydroxyheptanoic acid		InChI=1S/C22H30FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-8,13,16-17,27-28H,9-12H2,1-4H3,(H,29,30)/t16-,17-/m1/s1	C22H30FN3O6S	483.55462	(3R,5R)-7-{4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}-3,5-dihydroxyheptanoic acid	7-[4-(4-FLUORO-PHENYL)-6-ISOPROPYL-2-(METHANESULFONYL-METHYL-AMINO)-PYRIMIDIN-5-YL] -3,5-DIHYDROXY-HEPTANOIC ACID	ZVPAUNJUMAQCNK-IAGOWNOFSA-N	[H]OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])c1c(nc(nc1C([H])(C([H])([H])[H])C([H])([H])[H])N(C([H])([H])[H])S(=O)(=O)C([H])([H])[H])-c1c([H])c([H])c(F)c([H])c1[H]				pdbechem	FBI;	;formula	C22H30FN3O6S
chebi:17034		chebi:14679	chebi:7722	chebi:25628		octadecanal		C18H36O	Octadecanal	InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3	stearaldehyde	CCCCCCCCCCCCCCCCCC=O	FWWQKRXKHIRPJY-UHFFFAOYSA-N	268.47784	octadecanal		chebi:73359		cas	638-66-4;	;kegg	C01838;	;formula	C18H36O;	;lipid_maps_instance	LMFA06000098
chebi:46927				dioxanecarboxylic acid		dioxanecarboxylic acids		chebi:25384		formula	
chebi:93946				1-(2,3-dihydroxy-5-methylphenyl)-2-(2,4,6-trihydroxyphenyl)ethane-1,2-dione		304.252	InChI=1S/C15H12O7/c1-6-2-8(13(20)11(19)3-6)14(21)15(22)12-9(17)4-7(16)5-10(12)18/h2-5,16-20H,1H3	C15H12O7	CC1=CC(=C(C(=C1)C(=O)C(=O)C2=C(C=C(C=C2O)O)O)O)O	GZBVLNACINICEX-UHFFFAOYSA-N				lincs	LSM-4527;	;formula	C15H12O7
chebi:88955				(R)-N-Methylsalsolinol		193.243	(1R)-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol	InChI=1S/C11H15NO2/c1-7-9-6-11(14)10(13)5-8(9)3-4-12(7)2/h5-7,13-14H,3-4H2,1-2H3/t7-/m1/s1	C11H15NO2	C1(=C(C=C2C(=C1)CCN([C@@H]2C)C)O)O	RKMGOUZXGHZLBJ-SSDOTTSWSA-N	N-Methyl-(R)-salsolinol				cas	53622-84-7;	;hmdb	HMDB03626;	;pmid	14697894	14978525	12200198	9085193	10076861;	;formula	C11H15NO2
chebi:28446		chebi:20887		3D-3,5/4-trihydroxycyclohexane-1,2-dione		3D-3,5/4-trihydroxycyclohexane-1,2-dione	(3R,4S,5R)-3,4,5-Trihydroxy-1,2-cyclohexanedione	(3R,4S,5R)-3,4,5-trihydroxycyclohexane-1,2-dione	D-2,3-Diketo-4-deoxy-epi-inositol	O[C@@H]1CC(=O)C(=O)[C@H](O)[C@H]1O	3,5/4-Trihydroxycyclohexa-1,2-dione	SHFQRUVRUBHHRE-CJPQEGFPSA-N	160.12472	InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,6-7,9,11H,1H2/t2-,4+,6-/m1/s1	C6H8O5		chebi:16145		cas	949461-91-0;	;beilstein	3199845;	;kegg	C04287;	;formula	C6H8O5
chebi:117529				2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		InChI=1S/C27H26ClFN2O6S/c28-17-3-1-16(2-4-17)14-30-26(33)13-20-12-23-22-11-19(7-10-24(22)37-27(23)25(15-32)36-20)31-38(34,35)21-8-5-18(29)6-9-21/h1-11,20,23,25,27,31-32H,12-15H2,(H,30,33)/t20-,23+,25+,27-/m1/s1	561.024	C27H26ClFN2O6S	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=C(C=C5)Cl	RQEGAPRBBMLFLJ-DJOAJLSESA-N		chebi:35358		lincs	LSM-28978;	;formula	C27H26ClFN2O6S
chebi:78122				fatty acid anion 15:0		fatty acid 15:0	241.38960	C15H29O2	[O-]C([*])=O		chebi:58953		formula	C15H29O2
chebi:62425				alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate		ILEUMOHGJLLHBD-ZBMKVMBCSA-N	C69H115NO16P2	2-acetamido-2-deoxy-4-O-(alpha-D-rhamnopyranosyl)-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose	alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate	InChI=1S/C69H115NO16P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-62(70-60(14)72)64(74)67(61(47-71)83-68)84-69-66(76)65(75)63(73)59(13)82-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,71,73-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,70,72)(H,77,78)(H,79,80)/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t59-,61-,62-,63-,64-,65+,66+,67-,68?,69-/m1/s1	C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	2-acetamido-2-deoxy-4-O-(6-deoxy-alpha-D-mannopyranosyl)-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose	alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate	1276.59600		chebi:26186		formula	C69H115NO16P2
chebi:104825				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		595.793	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)S(=O)(=O)C	XEPWKRSQLBTXFU-WYNJNVBPSA-N	C30H49N3O7S	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23-,28+/m0/s1		chebi:24995		lincs	LSM-16188;	;formula	C30H49N3O7S
chebi:79161				(2E)-7-hydroxyhept-2-enoic acid		InChI=1S/C7H12O3/c8-6-4-2-1-3-5-7(9)10/h3,5,8H,1-2,4,6H2,(H,9,10)/b5-3+	OCCCC\\C=C\\C(O)=O	7-hydroxy-trans-2-heptenoic acid	C7H12O3	144.16840	DJIWUWVCLSPORR-HWKANZROSA-N		chebi:59202	chebi:79020	chebi:59554	chebi:10615	chebi:131869		reaxys	1904098;	;formula	C7H12O3
chebi:118304				2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]acetic acid methyl ester		C17H21F3N2O5	COC(=O)C[C@@H]1CC[C@@H]([C@@H](O1)CO)NC(=O)NC2=CC=C(C=C2)C(F)(F)F	InChI=1S/C17H21F3N2O5/c1-26-15(24)8-12-6-7-13(14(9-23)27-12)22-16(25)21-11-4-2-10(3-5-11)17(18,19)20/h2-5,12-14,23H,6-9H2,1H3,(H2,21,22,25)/t12-,13-,14-/m0/s1	390.355	HFDKIVHAHGCNSH-IHRRRGAJSA-N				lincs	LSM-29753;	;formula	C17H21F3N2O5
chebi:126641				[(1S)-2-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-9-methyl-1'-[(1-methyl-4-imidazolyl)sulfonyl]-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		WRIHVNPRMJNQFY-HHHXNRCGSA-N	C31H39N5O6S	609.739	CN1C=C(N=C1)S(=O)(=O)N2CCC3(CC2)CN([C@@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO)CC6=CC(=CC(=C6)OC)OC	InChI=1S/C31H39N5O6S/c1-33-17-28(32-20-33)43(38,39)36-10-8-31(9-11-36)19-35(16-21-12-23(41-4)14-24(13-21)42-5)27(18-37)30-29(31)25-7-6-22(40-3)15-26(25)34(30)2/h6-7,12-15,17,20,27,37H,8-11,16,18-19H2,1-5H3/t27-/m1/s1				lincs	LSM-38204;	;formula	C31H39N5O6S
chebi:8856				Ridentin		Ridentin	KQCHEWVHXSAJIA-RNFGUGDUSA-N	264.317	C15H20O4	C\\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@H](O)C[C@@H]1O	InChI=1S/C15H20O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,11-14,16-17H,1,3-5,7H2,2H3/b9-6+/t11-,12+,13-,14+/m0/s1				cas	28148-84-7;	;kegg	C09540;	;knapsack	C00003361;	;formula	C15H20O4
chebi:76685				(2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA		(2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-coenzyme A	C55H88N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-2,16,19,22,25,28,31-heptaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	1244.31000	ARTZEKYRPKEAEJ-QEGLSQQWSA-N	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C55H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,34-35,42-44,48-50,54,65-66H,4,7,10,13,16,19,22-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,35-34+/t44-,48-,49-,50+,54-/m1/s1		chebi:61910	chebi:51006		formula	C55H88N7O17P3S
chebi:81808				Clomeprop		InChI=1S/C16H15Cl2NO2/c1-10-14(17)8-13(9-15(10)18)21-11(2)16(20)19-12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,19,20)	RKEPXZFDMPAEAN-UHFFFAOYSA-N	CC(Oc1cc(Cl)c(C)c(Cl)c1)C(=O)Nc1ccccc1	324.20200	C16H15Cl2NO2		chebi:13248		cas	84496-56-0;	;kegg	C18531;	;formula	C16H15Cl2NO2
chebi:130766				(6R,7S,8R)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		410.507	InChI=1S/C24H30N2O4/c1-30-13-5-6-17-9-11-18(12-10-17)23-20-14-25(15-22(28)26(20)21(23)16-27)24(29)19-7-3-2-4-8-19/h9-12,19-21,23,27H,2-4,7-8,13-16H2,1H3/t20-,21-,23-/m0/s1	C24H30N2O4	COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4CCCCC4	KDYLLPKCSGYBGM-FUDKSRODSA-N				lincs	LSM-42315;	;formula	C24H30N2O4
chebi:87304				4,6,8-trimethylazulene		RUNBRXWUHPOTOO-UHFFFAOYSA-N	170.25030	4,6,8-trimethylazulene	InChI=1S/C13H14/c1-9-7-10(2)12-5-4-6-13(12)11(3)8-9/h4-8H,1-3H3	Cc1cc(C)c2cccc2c(C)c1	C13H14				cas	941-81-1;	;reaxys	2041542;	;formula	C13H14
chebi:120015				N-[3-(3-chlorophenyl)phenyl]-1-(3-oxolanylmethyl)-4-piperidinecarboxamide		C23H27ClN2O2	KCTKQIJFSAJZNG-UHFFFAOYSA-N	398.926	InChI=1S/C23H27ClN2O2/c24-21-5-1-3-19(13-21)20-4-2-6-22(14-20)25-23(27)18-7-10-26(11-8-18)15-17-9-12-28-16-17/h1-6,13-14,17-18H,7-12,15-16H2,(H,25,27)	C1CN(CCC1C(=O)NC2=CC=CC(=C2)C3=CC(=CC=C3)Cl)CC4CCOC4				lincs	LSM-31458;	;formula	C23H27ClN2O2
chebi:107528				3-(4-chlorophenyl)-2-(2,3-dimethoxyphenyl)-4-thiazolidinone		USKBADUQYSXSCK-UHFFFAOYSA-N	C17H16ClNO3S	349.834	COC1=CC=CC(=C1OC)C2N(C(=O)CS2)C3=CC=C(C=C3)Cl	InChI=1S/C17H16ClNO3S/c1-21-14-5-3-4-13(16(14)22-2)17-19(15(20)10-23-17)12-8-6-11(18)7-9-12/h3-9,17H,10H2,1-2H3		chebi:51681		lincs	LSM-18884;	;formula	C17H16ClNO3S
chebi:110243				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	JUGVVXKOEIJUBH-HRXLLMHBSA-N	464.554	InChI=1S/C27H32N2O5/c1-16(18-5-3-2-4-6-18)28-26(32)14-20-13-22-21-12-19(29-25(31)11-17-7-8-17)9-10-23(21)34-27(22)24(15-30)33-20/h2-6,9-10,12,16-17,20,22,24,27,30H,7-8,11,13-15H2,1H3,(H,28,32)(H,29,31)/t16-,20+,22+,24-,27-/m0/s1	C27H32N2O5				lincs	LSM-21692;	;formula	C27H32N2O5
chebi:75617				N(3')-acetylgentamycin C(4+)		C21H43N5O8R2	N(3)-acetylgentamycin C	C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H](NC(C)=O)[C@@H](O[C@H]3O[C@@H](CC[C@H]3[NH3+])[C@@H]([*])[NH2+][*])[C@@H]2O)OC[C@]1(C)O				formula	C21H43N5O8R2
chebi:95324				N-(2-oxo-1-benzopyran-3-yl)acetamide		CC(=O)NC1=CC2=CC=CC=C2OC1=O	InChI=1S/C11H9NO3/c1-7(13)12-9-6-8-4-2-3-5-10(8)15-11(9)14/h2-6H,1H3,(H,12,13)	C11H9NO3	XJYLCCJIDYSFMB-UHFFFAOYSA-N	203.194				lincs	LSM-6680;	;formula	C11H9NO3
chebi:28265		chebi:49592	chebi:3808	chebi:23352		coenzyme F430		InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27H,3-12,14-17H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61);/q;+1/p-1/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1	cofactor F430	906.58038	C42H51N6NiO13	[H][C@@]12CC3=N[C@@]([H])(C[C@]45NC(=O)C[C@@]4(C)[C@H](CCC(O)=O)C(\\C=C4\\[C@@H](CC(O)=O)[C@H](CCC(O)=O)\\C(N4[Ni])=C4C(=O)CC[C@@]([H])([C@@H]1CC(O)=O)C/4=N2)=N5)[C@@H](CCC(O)=O)[C@]3(C)CC(N)=O	Factor F430	FACTOR 430	CSIZETLYBMWYQA-SXMZNAGASA-M	Coenzyme F430	{3,3',3''-[5-(2-amino-2-oxoethyl)-18,29-bis(carboxymethyl)-5,23-dimethyl-14,25-dioxo-9,26,27,28,30-pentaazaheptacyclo[19.5.1.1(3,6).1(8,11).1(16,19).0(1,23).0(10,15)]triaconta-6(30),9,15,19,21(27)-pentaene-4,17,22-triyl-kappa(4)N(9),N(27),N(28),N(30)]tripropanoato}nickel	F(430)				wikipedia	Cofactor_F430;	;beilstein	9610411;	;pdbechem	F43;	;kegg	C05777;	;come	MOL000059;	;gmelin	20949;	;cas	73145-13-8;	;formula	C42H51N6NiO13
chebi:72929				cardiolipin 80:12(2-)		1552.0647	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	CL 80:12	C89H148O17P2		chebi:62237		pmid	18454555	18373617	18703489;	;formula	C89H148O17P2
chebi:650657		chebi:138629	chebi:6122		ketamine hydrochloride		CI-581	[Cl-].C[NH2+]C1(CCCCC1=O)c1ccccc1Cl	274.18600	CL-369	ketamine HCl	2-(o-chlorophenyl)-2-(methylamino)cyclohexanone hydrochloride	KETAMINE HYDROCHLORIDE	InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H	Ketaject	VCMGMSHEPQENPE-UHFFFAOYSA-N	(+-)-ketamine hydrochloride	C13H17Cl2NO	Ketalar	CN-52372-2	(+-)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone hydrochloride	2-(2-chlorophenyl)-2-(methylamino)cyclohexanone hydrochloride	1-(2-chlorophenyl)-N-methyl-2-oxocyclohexanaminium chloride	Ketanest				cas	1867-66-9;	;drugbank	DB01221;	;kegg	D00711;	;reaxys	5318526;	;formula	C13H17Cl2NO
chebi:129413				(1S,2aR,8bR)-N-(2-fluorophenyl)-1-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		C24H26FN3O4	C1COCCC1C(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)NC4=CC=CC=C4F)CO)C5=CC=CC=C52	InChI=1S/C24H26FN3O4/c25-17-6-2-3-7-18(17)26-24(31)28-20-13-27(23(30)15-9-11-32-12-10-15)19-8-4-1-5-16(19)22(20)21(28)14-29/h1-8,15,20-22,29H,9-14H2,(H,26,31)/t20-,21+,22+/m0/s1	IJAJLJHCJABWGJ-BHDDXSALSA-N	439.480				lincs	LSM-40964;	;formula	C24H26FN3O4
chebi:120726				2-(4-nitrophenyl)-N-(2-oxolanylmethyl)-4-quinazolinamine		C1CC(OC1)CNC2=NC(=NC3=CC=CC=C32)C4=CC=C(C=C4)[N+](=O)[O-]	InChI=1S/C19H18N4O3/c24-23(25)14-9-7-13(8-10-14)18-21-17-6-2-1-5-16(17)19(22-18)20-12-15-4-3-11-26-15/h1-2,5-10,15H,3-4,11-12H2,(H,20,21,22)	WSTYMFXGRCOWBC-UHFFFAOYSA-N	350.372	C19H18N4O3				lincs	LSM-32168;	;formula	C19H18N4O3
chebi:68858				Ganodermanontriol		[H][C@@]1(CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)CC[C@H](O)[C@](C)(O)CO	KASALCUNLBTNAA-LIPCCPSCSA-N	Lanosta-7,9(11)-dien-3-one, 24,25,26-trihydroxy-, (24S,25R)-	C30H48O4	472.69970	InChI=1S/C30H48O4/c1-19(8-11-25(33)30(7,34)18-31)20-12-16-29(6)22-9-10-23-26(2,3)24(32)14-15-27(23,4)21(22)13-17-28(20,29)5/h9,13,19-20,23,25,31,33-34H,8,10-12,14-18H2,1-7H3/t19-,20-,23+,25+,27-,28-,29+,30-/m1/s1				pmid	22044278;	;formula	C30H48O4
chebi:35960				6-oxo monocarboxylic acid		6-oxo monocarboxylic acids		chebi:35871		
chebi:117265				N-(2-quinolinyl)cyclohexanecarboxamide		C16H18N2O	DHFLYUQFYGRMEU-UHFFFAOYSA-N	254.328	C1CCC(CC1)C(=O)NC2=NC3=CC=CC=C3C=C2	InChI=1S/C16H18N2O/c19-16(13-7-2-1-3-8-13)18-15-11-10-12-6-4-5-9-14(12)17-15/h4-6,9-11,13H,1-3,7-8H2,(H,17,18,19)				lincs	LSM-28714;	;formula	C16H18N2O
chebi:33739				di-mu-sulfido-diiron(0)		NIXDOXVAJZFRNF-UHFFFAOYSA-N	InChI=1S/2Fe.2S	[Fe2S2](0)	[2Fe-2S] cluster	175.82200	di-mu-sulfidodiiron	di-mu-sulfido-diiron(II)	S1[Fe]S[Fe]1	2Fe-2S cluster	Fe2S2	[Fe2(mu-S)2](0)	[Fe2S2] cluster		chebi:49601		pdbechem	FES;	;gmelin	1780995;	;formula	Fe2S2
chebi:73466				1-alpha-D-glucuronosyl-N-[(2R)-2-hydroxytridecanoyl]sphinganine		C37H73NO9	(2S,3R)-3-hydroxy-2-[(2R)-2-hydroxytridecanamido]octadecyl alpha-D-glucopyranosiduronic acid	1-O-alpha-D-glucuronosyl-N-[(2R)-2-hydroxytridecanoyl]sphinganine	675.97680	InChI=1S/C37H73NO9/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(40)29(28-46-37-35(44)34(43)33(42)32(27-39)47-37)38-36(45)31(41)26-24-22-20-17-12-10-8-6-4-2/h29-35,37,39-44H,3-28H2,1-2H3,(H,38,45)/t29-,30+,31+,32+,33+,34-,35+,37-/m0/s1	MNDKKVNFZQBCKZ-FPODLROFSA-N	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCC	(2S,3R)-3-hydroxy-2-{[(2R)-2-hydroxytridecanoyl]amino}octadecyl alpha-D-glucopyranosiduronic acid	GSL-1 from Sphingomonas spp		chebi:60451		pmid	21666690;	;formula	C37H73NO9
chebi:61759				2-acetamido-4-amino-2,4,6-trideoxy-D-galactose		InChI=1S/C8H16N2O4/c1-3-5(9)7(12)6(8(13)14-3)10-4(2)11/h3,5-8,12-13H,9H2,1-2H3,(H,10,11)/t3-,5+,6-,7+,8?/m1/s1	204.22360	C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]1N	2-acetamido-4-amino-2,4,6-trideoxy-D-galactopyranose	ISOLGZVBSWHFJY-XLBMPYLXSA-N	C8H16N2O4				pmid	3624879;	;formula	C8H16N2O4
chebi:104774				(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		InChI=1S/C24H41N3O4/c1-17-15-27(18(2)16-28)24(29)21-13-20(26(5)6)10-11-22(21)31-19(3)9-7-8-12-30-23(17)14-25-4/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18+,19-,23+/m1/s1	AHFPIWRBAUHSCU-KCESLBEFSA-N	435.601	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CNC	C24H41N3O4		chebi:24995		lincs	LSM-16137;	;formula	C24H41N3O4
chebi:88758				CE(14:1(9Z))		Cholesterol Ester(14:1n5/0:0)	Cholesteryl 1-(9Z-tetradecenoic acid	1-Myristoleoyl-cholesterol	CE(14:1/0:0)	CE(14:1)	Cholesteryl 1-(9Z-tetradecenoate)	LAMGDJMPDNVWTB-GUIVWMAFSA-N	Cholesterol 1-(9Z-tetradecenoate)	CE(14:1n5/0:0)	Cholesteryl 1-myristoleoate	Cholesterol 1-myristoleoate	Cholesterol 1-(9Z-tetradecenoic acid	Cholesterol 1-(9Z-tetradecenoate	(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z)-tetradec-9-enoate	InChI=1S/C41H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h10-11,22,31-32,34-38H,7-9,12-21,23-30H2,1-6H3/b11-10-/t32-,34+,35?,36?,37?,38?,40+,41-/m1/s1	Cholesterol Ester(14:1)	Cholesterol 1-myristoleoic acid	Cholesteryl 1-(9Z-tetradecenoic acid)	Cholesteryl 1-myristoleoic acid	Cholesterol Ester(14:1w5/0:0)	C41H70O2	Cholesterol 1-(9Z-tetradecenoic acid)	Cholesteryl 1-(9Z-tetradecenoate	594.995	Cholesterol Ester(14:1/0:0)	14:1(9Z) Cholesterol ester	O([C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(CCCCCCC/C=C\\CCCC)=O	CE(14:1w5/0:0)		chebi:17002		hmdb	HMDB10367;	;pmid	21359215;	;formula	C41H70O2
chebi:52177				NIR-3 dye		C36H42K2N2O11S3	Near infrared cromophore 3	dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate	InChI=1S/C36H44N2O11S3.2K/c1-35(2)28-24-26(34(39)40)16-18-30(28)37(20-10-12-22-50(41,42)43)32(35)14-8-6-5-7-9-15-33-36(3,4)29-25-27(52(47,48)49)17-19-31(29)38(33)21-11-13-23-51(44,45)46;;/h5-9,14-19,24-25H,10-13,20-23H2,1-4H3,(H3-,39,40,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2	XULWNLNVIZGOMP-UHFFFAOYSA-L	Near infrared 3	dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate	853.11700	NIR3	[K+].[K+].[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O				patent	WO03082988;	;formula	C36H42K2N2O11S3
chebi:7781				orientin		Lutexin	Orientin	2-(3,4-dihydroxyphenyl)-8-beta-D-glucopyranosyl-5,7-dihydroxy-4H-chromen-4-one	Luteolin 8-C-glucoside	448.37690	C21H20O11	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1	InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1	PLAPMLGJVGLZOV-VPRICQMDSA-N	8-beta-D-glucosylluteolin		chebi:27741		wikipedia	Orientin;	;kegg	C10114;	;hmdb	HMDB30614;	;formula	C21H20O11;	;lipid_maps_instance	LMPK12110470;	;cas	28608-75-5;	;pmid	23107458	22994444	23358325	21417394	21283956;	;knapsack	C00001078;	;reaxys	69376
chebi:102890				N-[3-(dimethylamino)propyl]-2-[(2R,3S,6R)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		CC1=C(C(=NO1)C)NC(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCCCN(C)C	C19H31N5O5	IXKFMJFBYVYICU-JYJNAYRXSA-N	409.481	InChI=1S/C19H31N5O5/c1-12-18(13(2)29-23-12)22-19(27)21-15-7-6-14(28-16(15)11-25)10-17(26)20-8-5-9-24(3)4/h6-7,14-16,25H,5,8-11H2,1-4H3,(H,20,26)(H2,21,22,27)/t14-,15-,16-/m0/s1				lincs	LSM-14236;	;formula	C19H31N5O5
chebi:27649		chebi:6027	chebi:24902		isomaltotriose		Isomaltosaccharide	Isomaltotri-itol	[H][C@@](O)(CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O	InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-/m0/s1	FZWBNHMXJMCXLU-BLAUPYHCSA-N	alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->6)-D-glucose	O-alpha-D-Glucopyranosyl-(1.6)-O-alpha-D-glucopyranosyl-(1.6)-D-glucose	C18H32O16	504.43708	Isomaltotriose				cas	3371-50-4;	;kegg	C02160;	;formula	C18H32O16
chebi:95493				LSM-6872		C25H32FN3O5S	PICQTSXUFYQQHP-IUKKYPGJSA-N	505.604	InChI=1S/C25H32FN3O5S/c1-5-7-19-10-11-24-22(12-19)34-23(17(2)14-29(18(3)16-30)35(24,32)33)15-28(4)25(31)27-21-9-6-8-20(26)13-21/h5-13,17-18,23,30H,14-16H2,1-4H3,(H,27,31)/t17-,18-,23+/m0/s1	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)NC3=CC(=CC=C3)F)C)[C@@H](C)CO				lincs	LSM-6872;	;formula	C25H32FN3O5S
chebi:74436				(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA		1276.39500	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C57H96N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,44-46,50-52,56,67-68H,4,7,10,13,16,19-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/b6-5-,9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1	21cis,24cis,27cis,30cis,33cis-hexatriacontapentaenoyl-CoA	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C57H96N7O17P3S	(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-coenzyme A	JDXCYLYZGNBUBN-WHAHIZGXSA-N	21cis,24cis,27cis,30cis,33cis-hexatriacontapentaenoyl-coenzyme A	C36:5(omega-3)-CoA		chebi:61910	chebi:51006		formula	C57H96N7O17P3S
chebi:80221				[Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] S-(3-methylbutanoyl)dihydrolipoyllysine		C13H24NO2S2	290.46500	S-(3-Methylbutanoyl)-dihydrolipoamide-E	CC(C)CC(=O)SCCC(S)CCCCC(=O)N[*]				kegg	C15975;	;formula	C13H24NO2S2
chebi:115998				1-(4-methoxyphenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		470.562	AVBHYNTVSDLUSA-SAHWJRBASA-N	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C	C25H34N4O5	InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-22-12-19(8-11-21(22)24(30)29(3)14-23(16)33-5)28-25(31)27-18-6-9-20(32-4)10-7-18/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17+,23-/m1/s1		chebi:24995		lincs	LSM-27454;	;formula	C25H34N4O5
chebi:85913				2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid		YKJSDORVRVLNNE-JYZMYEGWSA-N	C\\C(C=O)=C(/O)\\C=C(\\O)C(O)=O	InChI=1S/C7H8O5/c1-4(3-8)5(9)2-6(10)7(11)12/h2-3,9-10H,1H3,(H,11,12)/b5-4+,6-2+	C7H8O5	(2E,4E)-2,4-dihydroxy-5-methyl-6-oxohexa-2,4-dienoic acid	172.13540		chebi:79020	chebi:38436	chebi:35972		pmid	9922262;	;formula	C7H8O5
chebi:104695				4-fluoro-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		565.699	OPIQAKQROYPQNZ-MSZUUUALSA-N	C28H40FN3O6S	InChI=1S/C28H40FN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20-,21-,27+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-16058;	;formula	C28H40FN3O6S
chebi:47903				L-idopyranuronic acid		194.13940	C6H10O7	InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4+,6?/m0/s1	OC1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	L-idopyranuronic acid	AEMOLEFTQBMNLQ-HNFCZKTMSA-N		chebi:85187	chebi:47902		beilstein	2213581;	;cas	2073-35-0;	;kegg	C06472;	;reaxys	2213581;	;formula	C6H10O7
chebi:102661				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxazolylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		MYQCBFUDPAPJCT-RRQZXNHTSA-N	InChI=1S/C27H38N4O5/c1-18-12-31(13-22-16-35-17-28-22)19(2)15-36-24-11-21(29-26(32)20-7-5-6-8-20)9-10-23(24)27(33)30(3)14-25(18)34-4/h9-11,16-20,25H,5-8,12-15H2,1-4H3,(H,29,32)/t18-,19-,25+/m1/s1	C27H38N4O5	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=COC=N4	498.615		chebi:24995		lincs	LSM-14008;	;formula	C27H38N4O5
chebi:50111				deoxycholoyl-CoA		deoxycholoyl-coenzyme A	[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C	C45H74N7O19P3S	deoxycholyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1	deoxycholyl-CoA	1142.09212	YTGXPYMXYISPEB-SIQRDODDSA-N		chebi:52135		kegg	C15560;	;pmid	6639941;	;formula	C45H74N7O19P3S
chebi:112227				3-[(3-chlorophenyl)methylthio]-N-cyclopentylpropanamide		C15H20ClNOS	InChI=1S/C15H20ClNOS/c16-13-5-3-4-12(10-13)11-19-9-8-15(18)17-14-6-1-2-7-14/h3-5,10,14H,1-2,6-9,11H2,(H,17,18)	YMRPNZRCECZSGT-UHFFFAOYSA-N	297.845	C1CCC(C1)NC(=O)CCSCC2=CC(=CC=C2)Cl				lincs	LSM-23639;	;formula	C15H20ClNOS
chebi:62028				\{2)-L-Fucp-(1->4)-[L-Fucp-(1->3)]-L-GlcpNAc-(1->\}n		495.47490	C20H33NO13	{2)-L-Fuc-(1->4)-[L-Fuc-(1->3)]-L-GlcNAc-(1->}n				pmid	7516535;	;formula	C20H33NO13
chebi:77170				(2E)-tetradecenedioyl-CoA		(2E)-tetradecenedioyl-coenzyme A	trans-2-tetradecenedioyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CCCCCCCCCCC(O)=O	1005.85700	SFSYDKBWVPWWFQ-KHXGTSCESA-N	InChI=1S/C35H58N7O19P3S/c1-35(2,30(48)33(49)38-16-15-24(43)37-17-18-65-26(46)14-12-10-8-6-4-3-5-7-9-11-13-25(44)45)20-58-64(55,56)61-63(53,54)57-19-23-29(60-62(50,51)52)28(47)34(59-23)42-22-41-27-31(36)39-21-40-32(27)42/h12,14,21-23,28-30,34,47-48H,3-11,13,15-20H2,1-2H3,(H,37,43)(H,38,49)(H,44,45)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/b14-12+/t23-,28-,29-,30+,34-/m1/s1	C35H58N7O19P3S	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-13-carboxytridec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	trans-2-tetradecenedioyl-coenzyme A		chebi:17984		formula	C35H58N7O19P3S
chebi:1949				4alpha-methylzymosterol		(3beta,4alpha,5alpha)-4-methylcholesta-8,24-dien-3-ol	InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1	[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)[C@H]2C	4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol	C28H46O	4alpha-Methylzymosterol	398.66424	FOUJWBXBKVVHCJ-YIJYGBTNSA-N		chebi:35348		pmid	1154452	1449509	356938;	;kegg	C05103;	;formula	C28H46O;	;beilstein	2479857;	;reaxys	2479857;	;ymdb	YMDB00611;	;metacyc	4-METHYL-824-CHOLESTADIENOL
chebi:67679				Rabdoternin A		C20H28O6	[H][C@@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5=O)[C@@]3([C@H](O)C1=C)[C@@H]2O	InChI=1S/C20H28O6/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)15(23)20(25,26-16(18)24)19(11,13(9)21)14(10)22/h10-15,21-23,25H,1,4-8H2,2-3H3/t10-,11+,12-,13-,14-,15+,18-,19+,20-/m1/s1	ent-Kaur-16-en-20-oic acid, 6,7,7,14,15-pentahydroxy-, 20,7-lactone, (6beta,7alpha,14R,15beta)-	364.43270	DWBNAAUVBIEEOE-PGBLAOAPSA-N		chebi:49193		cas	128887-80-9;	;pmid	21534539;	;formula	C20H28O6
chebi:110778				1-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CC=CC=C3)C)OC)C	C28H40N4O4	InChI=1S/C28H40N4O4/c1-6-14-29-28(34)30-23-12-13-24-25(15-23)36-19-21(3)32(17-22-10-8-7-9-11-22)16-20(2)26(35-5)18-31(4)27(24)33/h7-13,15,20-21,26H,6,14,16-19H2,1-5H3,(H2,29,30,34)/t20-,21-,26+/m0/s1	KXFHRBKAIONQAO-ISJBWFOZSA-N	496.643		chebi:24995		lincs	LSM-22222;	;formula	C28H40N4O4
chebi:65108				gamma-L-glutamylbutirosin B		684.69050	gamma-L-Glutamyl-butirosin B	NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](NC(=O)[C@@H](O)CCNC(=O)CC[C@H](N)C(O)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	C26H48N6O15	InChI=1S/C26H48N6O15/c27-6-12-17(37)19(39)15(30)25(44-12)46-21-9(29)5-10(16(36)22(21)47-26-20(40)18(38)13(7-33)45-26)32-23(41)11(34)3-4-31-14(35)2-1-8(28)24(42)43/h8-13,15-22,25-26,33-34,36-40H,1-7,27-30H2,(H,31,35)(H,32,41)(H,42,43)/t8-,9-,10+,11-,12+,13+,15+,16-,17+,18+,19+,20+,21+,22+,25+,26-/m0/s1	YGLNWHGPOZHVMV-BHZFYAMWSA-N	(1R,2R,3S,4R,6S)-6-amino-4-{[(2S)-4-(L-gamma-glutamylamino)-2-hydroxybutanoyl]amino}-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside				kegg	C18005;	;pmid	17462573;	;formula	C26H48N6O15;	;reaxys	19014757
chebi:67240				lyciumoside IV		776.90520	(3S,6E,10E,14Z)-16-(beta-D-glucopyranosyloxy)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@](C)(CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	C38H64O16	OEOWMDSFDQHCFJ-JUMADDCISA-N	InChI=1S/C38H64O16/c1-7-38(6,54-37-33(48)30(45)34(25(18-40)52-37)53-36-32(47)28(43)26(41)23(5)50-36)16-10-15-21(3)12-8-11-20(2)13-9-14-22(4)19-49-35-31(46)29(44)27(42)24(17-39)51-35/h7,11,14-15,23-37,39-48H,1,8-10,12-13,16-19H2,2-6H3/b20-11+,21-15+,22-14-/t23-,24+,25+,26-,27+,28+,29-,30+,31+,32+,33+,34+,35+,36-,37-,38+/m0/s1				pmid	20081114	20701244;	;formula	C38H64O16;	;reaxys	15811855
chebi:118938				2-fluoro-N-[(2S,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzamide		C22H29FN4O4	432.489	InChI=1S/C22H29FN4O4/c23-17-6-2-1-5-16(17)21(29)24-18-8-7-15(31-19(18)14-28)9-12-27-13-20(25-26-27)22(30)10-3-4-11-22/h1-2,5-6,13,15,18-19,28,30H,3-4,7-12,14H2,(H,24,29)/t15-,18-,19-/m1/s1	C1CCC(C1)(C2=CN(N=N2)CC[C@H]3CC[C@H]([C@H](O3)CO)NC(=O)C4=CC=CC=C4F)O	RDGNRWNQTDLRBG-ATZDWAIDSA-N				lincs	LSM-30387;	;formula	C22H29FN4O4
chebi:93228				11-[2-[4-(2-aminoethyl)-1-piperazinyl]-1-oxoethyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one		InChI=1S/C20H24N6O2/c21-7-9-24-10-12-25(13-11-24)14-18(27)26-17-6-2-1-4-15(17)20(28)23-16-5-3-8-22-19(16)26/h1-6,8H,7,9-14,21H2,(H,23,28)	380.444	C1CN(CCN1CCN)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4	C20H24N6O2	BGBFZLZJWJZOCZ-UHFFFAOYSA-N				lincs	LSM-3564;	;formula	C20H24N6O2
chebi:89305				PI(22:5(4Z,7Z,10Z,13Z,16Z)/16:0)		RQOVEBMFWCAUPR-RTEDXGKZSA-N	Phosphatidylinositol(22:5n6/16:0)	PI(22:5/16:0)	PI(22:5n6/16:0)	1-Docosapentaenoyl-2-palmitoyl-sn-glycero-3-phosphoinositol	InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24-25,29,31,39,42-47,50-54H,3-10,12,14-16,19,22-23,26-28,30,32-38H2,1-2H3,(H,55,56)/b13-11-,18-17-,21-20-,25-24-,31-29-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	Phosphatidylinositol(22:5/16:0)	PI(22:5w6/16:0)	885.114	1-(4Z,7Z,10Z,13Z,16Z-Docosapentaenoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(22:5/16:0)	PIno(22:5n6/16:0)	PIno(38:5)	PI(38:5)	Phosphatidylinositol(22:5w6/16:0)	[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-(hexadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	Phosphatidylinositol(38:5)	1-Osbondoyl-2-palmitoyl-sn-glycero-3-phosphoinositol	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O	C47H81O13P	PIno(22:5w6/16:0)	1-(7Z,10Z,13Z,16Z,19Z-Docosapentaenoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09916;	;metacyc	Phosphatidylinositols;	;formula	C47H81O13P;	;pmid	20671299
chebi:70031		chebi:31065		2'-hydroxygenistein		GSSOWCUOWLMMRJ-UHFFFAOYSA-N	InChI=1S/C15H10O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-6,16-19H	3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-1H-benzopyran-4-one	Oc1ccc(c(O)c1)-c1coc2cc(O)cc(O)c2c1=O	286.23630	3-(2,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one	2',4',5,7-Tetrahydroxyisoflavone	C15H10O6		chebi:38755		kegg	C12134;	;hmdb	HMDB34014;	;formula	C15H10O6;	;lipid_maps_instance	LMPK12050327;	;cas	1156-78-1;	;reaxys	299569;	;knapsack	C00009453;	;pmid	21265557	25106881
chebi:111640				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		581.663	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO	InChI=1S/C33H35N5O5/c1-21-18-38(22(2)20-39)32(41)26-11-7-13-28(35-31(40)24-14-16-34-17-15-24)30(26)43-29(21)19-37(3)33(42)36-27-12-6-9-23-8-4-5-10-25(23)27/h4-17,21-22,29,39H,18-20H2,1-3H3,(H,35,40)(H,36,42)/t21-,22+,29+/m1/s1	UCPVSNSDYZNCRX-BXOOBUKZSA-N	C33H35N5O5				lincs	LSM-23054;	;formula	C33H35N5O5
chebi:28684		chebi:20304	chebi:11952	chebi:1778		4-acetamidobutanoyl-CoA		4-Acetamidobutanoyl-CoA	InChI=1S/C27H45N8O18P3S/c1-15(36)29-7-4-5-18(38)57-10-9-30-17(37)6-8-31-25(41)22(40)27(2,3)12-50-56(47,48)53-55(45,46)49-11-16-21(52-54(42,43)44)20(39)26(51-16)35-14-34-19-23(28)32-13-33-24(19)35/h13-14,16,20-22,26,39-40H,4-12H2,1-3H3,(H,29,36)(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,28,32,33)(H2,42,43,44)/t16-,20-,21-,22+,26-/m1/s1	UEKGDRAHBCQADD-HDRQGHTBSA-N	4-acetamidobutyryl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-acetamidobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	4-acetamidobutyryl-CoA	C27H45N8O18P3S	CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	894.67660	4-acetamidobutanoyl-coenzyme A		chebi:17984		kegg	C03357;	;pmid	6788773;	;formula	C27H45N8O18P3S
chebi:97399				N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		C23H33ClN2O4S	BNYRIOADMGPGIR-DNVFCKCGSA-N	C[C@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@@H](CN(C)S(=O)(=O)C2=CC=CC=C2)OC	InChI=1S/C23H33ClN2O4S/c1-18(14-26(19(2)17-27)15-20-10-8-9-13-22(20)24)23(30-4)16-25(3)31(28,29)21-11-6-5-7-12-21/h5-13,18-19,23,27H,14-17H2,1-4H3/t18-,19-,23-/m1/s1	469.039		chebi:35358		lincs	LSM-8778;	;formula	C23H33ClN2O4S
chebi:108252				N-[4-(1-pyrrolidinyl)phenyl]-2-naphthalenecarboxamide		C21H20N2O	316.397	GYSRXOOQGROMHA-UHFFFAOYSA-N	InChI=1S/C21H20N2O/c24-21(18-8-7-16-5-1-2-6-17(16)15-18)22-19-9-11-20(12-10-19)23-13-3-4-14-23/h1-2,5-12,15H,3-4,13-14H2,(H,22,24)	C1CCN(C1)C2=CC=C(C=C2)NC(=O)C3=CC4=CC=CC=C4C=C3		chebi:48739		lincs	LSM-19629;	;formula	C21H20N2O
chebi:100518				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C27H36N4O5/c1-6-9-25(32)29-20-11-12-23-21(14-20)26(33)30(4)16-24(35-5)18(2)15-31(19(3)17-36-23)27(34)22-10-7-8-13-28-22/h7-8,10-14,18-19,24H,6,9,15-17H2,1-5H3,(H,29,32)/t18-,19+,24+/m0/s1	ZTXXWNNQGVNFQF-XLNZFTOWSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=N3)C	496.600	C27H36N4O5		chebi:24995		lincs	LSM-11892;	;formula	C27H36N4O5
chebi:61135				(E)-2-methylbutanal oxime		InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3/b6-4+	SEWWFHKIKWFJNV-GQCTYLIASA-N	[H]\\C(=N/O)C(C)CC	(E)-2-methylbutyraldehyde oxime	(1E)-N-hydroxy-2-methylbutan-1-imine	101.14690	C5H11NO	(E)-2-methylbutanal oxime	2-methylbutyraldehyde (E)-oxime		chebi:61134		cas	49805-55-2;	;reaxys	1741585;	;formula	C5H11NO
chebi:70896				N-icosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		UADNINOCDBOIHK-WDAHTEFCSA-N	745.10790	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	InChI=1S/C42H85N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-35-42(46)43-40(38-50-51(47,48)49-37-36-44(4,5)6)41(45)34-31-28-25-22-20-21-24-27-30-33-39(2)3/h31,34,39-41,45H,7-30,32-33,35-38H2,1-6H3,(H-,43,46,47,48)/b34-31+/t40-,41+/m0/s1	C42H85N2O6P	N-eicosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		chebi:70775		formula	C42H85N2O6P
chebi:29316				sulfide(.1-)		sulfide(.1-)	S(.-)	[S-]	sulfanidyl	S	Sulfur anion	InChI=1S/S/q-1	32.06600	ARNUDCKQSCEIEX-UHFFFAOYSA-N		chebi:33411		cas	14337-03-2;	;formula	S
chebi:58293		chebi:64881		1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine		CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C	1-acyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphocholine	C27H51NO8PR		chebi:57643		kegg	C01282;	;formula	C27H51NO8PR
chebi:25345				methyltetrahydrofolate		methyltetrahydrofolates		chebi:67016		formula	
chebi:114686				[4-[oxo(thiophen-2-yl)methyl]-1-piperazinyl]-(3-pyridinyl)methanone		C15H15N3O2S	InChI=1S/C15H15N3O2S/c19-14(12-3-1-5-16-11-12)17-6-8-18(9-7-17)15(20)13-4-2-10-21-13/h1-5,10-11H,6-9H2	C1CN(CCN1C(=O)C2=CN=CC=C2)C(=O)C3=CC=CS3	OBJPERSDPVULEI-UHFFFAOYSA-N	301.365		chebi:26420	chebi:33859		lincs	LSM-26148;	;formula	C15H15N3O2S
chebi:115649				5-bromo-N-[[3-(4-methoxyphenyl)-1-phenyl-4-pyrazolyl]methylideneamino]-2-furancarboxamide		InChI=1S/C22H17BrN4O3/c1-29-18-9-7-15(8-10-18)21-16(14-27(26-21)17-5-3-2-4-6-17)13-24-25-22(28)19-11-12-20(23)30-19/h2-14H,1H3,(H,25,28)	COC1=CC=C(C=C1)C2=NN(C=C2C=NNC(=O)C3=CC=C(O3)Br)C4=CC=CC=C4	465.300	C22H17BrN4O3	OLVOAEVHANZTPJ-UHFFFAOYSA-N				lincs	LSM-27106;	;formula	C22H17BrN4O3
chebi:87774				16alpha-hydroxydehydroepiandrosterone 3-sulfate		3beta-sulfooxy-16alpha-hydroxyandrost-5-en-17-one	(3beta)-16alpha-hydroxy-17-oxoandrost-5-en-3-yl sulfate	384.489	C1[C@@]2([C@@]([C@@]3(C(C[C@@H](OS(O)(=O)=O)CC3)=C1)C)(CC[C@]4([C@]2(C[C@H](C4=O)O)[H])C)[H])[H]	(3beta,16alpha)-16-hydroxy-17-oxoandrost-5-en-3-yl sulfate	16alpha-hydroxy-17-oxoandrost-5-en-3beta-yl hydrogen sulfate	InChI=1S/C19H28O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)/t12-,13+,14-,15-,16+,18-,19-/m0/s1	ALBNSVAJDFJRKQ-DNKQKWOHSA-N	C19H28O6S	16alpha-hydroxy-DHEA 3-sulfate		chebi:16158	chebi:19168		reaxys	6004315;	;formula	C19H28O6S;	;pmid	17178770	153014
chebi:128603				(1S,2aS,8bS)-2-[cyclopentyl(oxo)methyl]-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		InChI=1S/C21H29N3O3/c1-13(2)22-21(27)23-11-17-19(15-9-5-6-10-16(15)23)18(12-25)24(17)20(26)14-7-3-4-8-14/h5-6,9-10,13-14,17-19,25H,3-4,7-8,11-12H2,1-2H3,(H,22,27)/t17-,18-,19+/m1/s1	JXCIZYZKUTYCFB-QRVBRYPASA-N	371.474	CC(C)NC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C3CCCC3)CO)C4=CC=CC=C41	C21H29N3O3				lincs	LSM-40157;	;formula	C21H29N3O3
chebi:128605				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		568.687	InChI=1S/C29H36N4O6S/c1-19-16-33(20(2)18-34)28(35)15-22-14-23(12-13-26(22)39-27(19)17-32(3)40(4,37)38)30-29(36)31-25-11-7-9-21-8-5-6-10-24(21)25/h5-14,19-20,27,34H,15-18H2,1-4H3,(H2,30,31,36)/t19-,20-,27-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	DDZZKLXHTCIGTN-OSOCVKALSA-N	C29H36N4O6S				lincs	LSM-40159;	;formula	C29H36N4O6S
chebi:84481				N,O-diacylethanolamine		C4H5NO3R2	[*]C(=O)NCCOC([*])=O	2-(acylamino)ethyl fatty acid		chebi:33308	chebi:37622		formula	C4H5NO3R2
chebi:53181		chebi:77511		pristane		XOJVVFBFDXDTEG-UHFFFAOYSA-N	Bute hydrocarbon	Pristan	Norphytane	2,6,10,14-tetramethylpentadecane	C19H40	CC(C)CCCC(C)CCCC(C)CCCC(C)C	InChI=1S/C19H40/c1-16(2)10-7-12-18(5)14-9-15-19(6)13-8-11-17(3)4/h16-19H,7-15H2,1-6H3	268.52090	Norphytan		chebi:83563		wikipedia	Pristane;	;beilstein	1720538;	;formula	C19H40;	;cas	1921-70-6;	;metacyc	CPD-15252;	;pmid	22917079	22933628	21725847	22160928	22076633	23342358	22678902	22391806	22422888	22702720	23249408	9574571	23450347;	;reaxys	1720538
chebi:132604				monohexyl phthalate		1,2-Benzenedicarboxylic acid, monohexyl ester	250.291	C1(=CC=CC=C1C(=O)OCCCCCC)C(=O)O	phthalic acid monohexyl ester	XOSNGXNHDRYFEF-UHFFFAOYSA-N	mono-n-hexyl phthalate	InChI=1S/C14H18O4/c1-2-3-4-7-10-18-14(17)12-9-6-5-8-11(12)13(15)16/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,16)	Hexyl hydrogen phthalate	2-(Hexyloxycarbonyl)benzoic acid	2-[(hexyloxy)carbonyl]benzoic acid	C14H18O4		chebi:132610		cas	24539-57-9;	;reaxys	3301470;	;formula	C14H18O4;	;pmid	3741483
chebi:130979				(3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		SKERTIUSAUMDEU-RUOSAMTMSA-N	C36H44N4O4S	628.826	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C#CC(C)(C)O)C(=O)N[C@@H]4CCN(C4)CC5=CC=CC=C5	InChI=1S/C36H44N4O4S/c1-35(2,3)45(44)40-23-28-21-30(34(42)37-29-15-18-39(24-29)22-26-10-7-6-8-11-26)38-33(32(28)31(40)16-19-41)27-13-9-12-25(20-27)14-17-36(4,5)43/h6-13,20-21,29,31,41,43H,15-16,18-19,22-24H2,1-5H3,(H,37,42)/t29-,31+,45?/m1/s1				lincs	LSM-42527;	;formula	C36H44N4O4S
chebi:86856				lignin cw compound-3042		C26H26O12	530.142426272	InChI=1S/C26H26O12/c1-11(27)35-23-15(31-3)7-13(8-16(23)32-4)21-19-20(26(30)37-21)22(38-25(19)29)14-9-17(33-5)24(36-12(2)28)18(10-14)34-6/h7-10,19-22H,1-6H3	CC(=O)OC1=C(C=C(C=C1OC)C2C3C(C(C4=CC(=C(C(=C4)OC)OC(C)=O)OC)OC3=O)C(=O)O2)OC	VHTZRTIABVSTEP-UHFFFAOYSA-N				formula	C26H26O12
chebi:62865				ethanolamine-P-6-alpha-Man-(1->2)-alpha-Man-(1->6)-[alpha-Gal-(1->2)-alpha-Gal-(1->6)-[alpha-Gal-(1->2)]-alpha-Gal-(1->3)]-alpha-Man-(1->4)-alpha-GlcN-(1->6)-inositol-1,2-cyclic phosphate		ethanolamine-P-6-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-[alpha-D-Galp-(1->2)-alpha-D-Galp-(1->6)-[alpha-D-Galp-(1->2)]-alpha-D-Galp-(1->3)]-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)-inositol-1,2-cyclic phosphate	ethanolamine-P-6-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-[alpha-D-Gal-(1->2)-alpha-D-Gal-(1->6)-[alpha-D-Gal-(1->2)]-alpha-D-Gal-(1->3)]-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)-inositol-1,2-cyclic phosphate	NCCP(O)(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](N)[C@H](O[C@@H]3CO)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@H]4OP(O)(=O)O[C@@H]34)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C56H98N2O49P2/c57-1-2-108(85,86)91-10-18-24(68)30(74)39(83)52(98-18)104-46-33(77)23(67)14(6-62)95-55(46)90-9-17-26(70)42(40(84)53(97-17)100-41-15(7-63)96-49(19(58)27(41)71)102-43-35(79)31(75)36(80)44-48(43)107-109(87,88)106-44)101-56-47(105-51-38(82)29(73)21(65)12(4-60)93-51)34(78)25(69)16(99-56)8-89-54-45(32(76)22(66)13(5-61)94-54)103-50-37(81)28(72)20(64)11(3-59)92-50/h11-56,59-84H,1-10,57-58H2,(H,85,86)(H,87,88)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23-,24-,25+,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,39+,40+,41-,42+,43-,44-,45-,46+,47-,48+,49-,50-,51-,52-,53-,54+,55+,56-/m1/s1	(3aS,4R,5S,6S,7R,7aR)-2,5,6,7-tetrahydroxy-2-oxidohexahydro-1,3,2-benzodioxaphosphol-4-yl 6-OO-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-[alpha-D-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)]-alpha-D-galactopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranoside	1645.30880	6-O-{[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-[alpha-D-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)]-alpha-D-galactopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl}-1D-myo-inositol 1,2-(hydrogen phosphate)	C56H98N2O49P2	ethanolamine-P-6-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-[alpha-D-galactosyl-(1->2)-alpha-D-galactosyl-(1->6)-[alpha-D-galactosyl-(1->2)]-alpha-D-galactosyl-(1->3)]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl-(1->6)-inositol-1,2-cyclic phosphate	BPTMQGRGUYPUOW-KKYMLJAISA-N				pmid	2458923;	;formula	C56H98N2O49P2
chebi:4031		chebi:63586		cyclosporin A		ciclosporinum	Sandimmune	ciclosporin	C62H111N11O12	ciclosporine	Cyclosporin A	Antibiotic S 7481F1	1,11-cyclo[L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-(E)-(2S,3R,4R)-2-amino-3-hydroxy-N,4-dimethyloct-6-enoyl-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucine]	ciclosporina	InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1	PMATZTZNYRCHOR-CGLBZJNRSA-N	(R-[R*,R*-(E)])-Cyclic(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-3-hydroxy-N,4-dimethyl-L-2-amino-6-octenoyl-L-alpha-aminobutyryl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl)	30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone	Cyclosporine	30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone	CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\\C=C\\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C	Neoral	Cyclo(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-((3R,4R,6E)-6,7-didehydro-3-hydroxy-N,4-dimethyl-L-2-aminooctanoyl)-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methylleucyl)	Gengraf	1202.61120	Ciclosporin		chebi:24613		wikipedia	Ciclosporin;	;beilstein	3647785;	;kegg	D00184	C05086;	;formula	C62H111N11O12;	;patent	US4117118;	;cas	59865-13-3;	;drugbank	DB00091;	;pmid	1566062	18975184	18359899	19589783	17603747	11315347	16801218	12021257	12603598	15711594	17446460	15030555	11676831	17192032	18299432	16898534	11238591	18076075	11481617	11256490	18259730	18191430	11529914	17220244	17265451	14672695	15657176	15811524	16404634	11278005	15613074	15541012	11069928	11058832	14743390	18790203	14638917	11370709	18818682	14521916	17032751	18583716	15962181	11406057	12761440	12950728	15626898	17083576	18171316	16724420	11557554	11426833	11564166	12929192	17229932	17117422	14682659	12050171	14621732	15175101	16372476	11079273	18931077	15383526	18597363	15306697	11493684	11870366	15210365	18217899	19282398	11442023	11080188;	;knapsack	C00001517;	;reaxys	3647785
chebi:80745				Isovaltrate		InChI=1S/C22H30O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1	XLACUABANMZLCJ-KVJIRVJXSA-N	422.46880	CC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(C)=O)[C@]21CO1	C22H30O8		chebi:35748		cas	31078-10-1;	;kegg	C16809;	;knapsack	C00010581;	;formula	C22H30O8
chebi:97955				2-cyclopropyl-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]acetamide		VPHPWASIVZFRRJ-QRQLOZEOSA-N	CC1=CC=C(C=C1)S(=O)(=O)NCC[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)CC3CC3	C20H30N2O5S	410.529	InChI=1S/C20H30N2O5S/c1-14-2-7-17(8-3-14)28(25,26)21-11-10-16-6-9-18(19(13-23)27-16)22-20(24)12-15-4-5-15/h2-3,7-8,15-16,18-19,21,23H,4-6,9-13H2,1H3,(H,22,24)/t16-,18-,19+/m1/s1				lincs	LSM-9334;	;formula	C20H30N2O5S
chebi:24098				trihydroxysilanecarbaldehyde		formylsilanetriol	[H]C(=O)[Si](O)(O)O	InChI=1S/CH4O4Si/c2-1-6(3,4)5/h1,3-5H	108.12556	CPYKMADCACQCMY-UHFFFAOYSA-N	CH4O4Si	trihydroxysilanecarbaldehyde		chebi:26674		um-bbd_compid	c0576;	;formula	CH4O4Si
chebi:95712				4-fluoro-N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO	InChI=1S/C22H32FN5O5S/c1-16-12-27(17(2)14-29)22(30)5-4-10-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,11,16-17,21,29H,4-5,10,12-15H2,1-3H3/t16-,17+,21+/m0/s1	C22H32FN5O5S	497.585	OOPGLCWBUZVAMU-CSODHUTKSA-N		chebi:24995		lincs	LSM-7091;	;formula	C22H32FN5O5S
chebi:108882				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		592.729	C36H40N4O4	InChI=1S/C36H40N4O4/c1-25-21-40(26(2)24-41)35(42)20-31-19-32(38-36(43)30-15-17-37-18-16-30)13-14-33(31)44-34(25)23-39(3)22-27-9-11-29(12-10-27)28-7-5-4-6-8-28/h4-19,25-26,34,41H,20-24H2,1-3H3,(H,38,43)/t25-,26-,34+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO	IQSVNIDGIMJPQN-XIWHWFKQSA-N				lincs	LSM-20281;	;formula	C36H40N4O4
chebi:73089				4-hydroxy-2-oxoheptanedioic acid		4-hydroxy-2-oxoheptanedioic acid	4-Hydroxy-2-oxoheptanedioic acid	190.15070	HNOAJOYERZTSNK-UHFFFAOYSA-N	InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)	2-keto-4-hydroxypimelic acid	4-hydroxy-2-ketoheptanedioic acid	C7H10O6	4-Hydroxy-2-ketopimelate	4-hydroxy-2-ketoheptane-1,7-dioic acid	4-hydroxy-2-ketopimelic acid	OC(CCC(O)=O)CC(=O)C(O)=O	2-oxo-4-hydroxyhepta-1,7-dioic acid		chebi:36145		kegg	C05601;	;metacyc	CPD-804;	;formula	C7H10O6;	;pmid	17881002
chebi:71645				type A lantibiotic		type 1 lantibiotic	type 1 lantibiotics	type-A lantibiotics	type-A lantibiotic	type A lantibiotics		chebi:71644		pmid	21517737	18848642
chebi:8240				piperonal		heliotropin	piperonaldehyde	protocatechuic aldehyde methylene ether	3,4-(methylenedioxy)benzaldehyde	3,4-methylenedioxybenzaldehyde	5-formyl-1,3-benzodioxole	heliotropine	150.13144	[H]C(=O)c1ccc2OCOc2c1	Piperonal	1,3-benzodioxole-5-carboxaldehyde	SATCULPHIDQDRE-UHFFFAOYSA-N	3,4-dihydroxybenzaldehyde methylene ketal	piperonylaldehyde	InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2	piperonyl aldehyde	1,3-benzodioxole-5-carbaldehyde	C8H6O3		chebi:33855		wikipedia	Piperonal;	;beilstein	131691;	;kegg	C10812;	;hmdb	HMDB32612;	;gmelin	4186;	;formula	C8H6O3;	;cas	120-57-0;	;patent	WO0157016	EP1253147	EP0429316;	;reaxys	131691;	;knapsack	C00002666;	;pmid	8308845	21854175	6730989	23711775
chebi:118091				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[3-(4-morpholinyl)propylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		395.494	InChI=1S/C20H33N3O5/c24-14-18-17(22-20(26)15-3-1-4-15)6-5-16(28-18)13-19(25)21-7-2-8-23-9-11-27-12-10-23/h5-6,15-18,24H,1-4,7-14H2,(H,21,25)(H,22,26)/t16-,17-,18+/m1/s1	C20H33N3O5	C1CC(C1)C(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCCCN3CCOCC3	AGYKQGZRDSIEQP-KURKYZTESA-N				lincs	LSM-29540;	;formula	C20H33N3O5
chebi:123009				2-[(1S,3R,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide		JNBFYQYHHCPVEU-WAXPWZKESA-N	C23H23F4N3O5	497.440	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC(F)(F)F	InChI=1S/C23H23F4N3O5/c24-16-3-1-2-4-17(16)30-22(33)29-12-5-6-18-14(7-12)15-8-13(34-19(10-31)21(15)35-18)9-20(32)28-11-23(25,26)27/h1-7,13,15,19,21,31H,8-11H2,(H,28,32)(H2,29,30,33)/t13-,15-,19+,21+/m1/s1				lincs	LSM-34452;	;formula	C23H23F4N3O5
chebi:59372				4-O-acetyl-2,3-di-O-methyl-alpha-L-fucopyranose		4-Ac-2,3-di-O-Me-alpha-L-Fucp	CO[C@@H]1[C@H](O)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC	4-O-acetyl-2,3-di-O-methyl-alpha-L-fucopyranose	C10H18O6	GPL-9I terminal monosaccharide	4-Ac-2,3-di-O-Me-alpha-L-Fuc	234.24630	HDQIKPACOGFNOV-VEFXURFASA-N	4-O-acetyl-6-deoxy-2,3-di-O-methyl-alpha-L-galactopyranose	InChI=1S/C10H18O6/c1-5-7(16-6(2)11)8(13-3)9(14-4)10(12)15-5/h5,7-10,12H,1-4H3/t5-,7+,8+,9-,10+/m0/s1				pmid	2476400;	;formula	C10H18O6
chebi:118881				2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide		C1CCN(C1)CCNC(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	C22H31F3N4O4	InChI=1S/C22H31F3N4O4/c23-22(24,25)15-3-5-16(6-4-15)27-21(32)28-18-8-7-17(33-19(18)14-30)13-20(31)26-9-12-29-10-1-2-11-29/h3-6,17-19,30H,1-2,7-14H2,(H,26,31)(H2,27,28,32)/t17-,18-,19+/m1/s1	SLCLMSLRMDGYCU-QRVBRYPASA-N	472.502				lincs	LSM-30330;	;formula	C22H31F3N4O4
chebi:130082				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide		724.833	CBAAPWVHONFTKW-JTBGFZTISA-N	InChI=1S/C35H47F3N4O7S/c1-22-18-42(23(2)21-43)34(44)30-17-29(40-50(45,46)33-25(4)39-49-26(33)5)14-15-31(30)48-24(3)9-7-8-16-47-32(22)20-41(6)19-27-10-12-28(13-11-27)35(36,37)38/h10-15,17,22-24,32,40,43H,7-9,16,18-21H2,1-6H3/t22-,23-,24+,32-/m0/s1	C35H47F3N4O7S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F		chebi:24995		lincs	LSM-41632;	;formula	C35H47F3N4O7S
chebi:51393				meso-dodecamethylcalix[6]pyrrole		C42H54N6	2,2,7,7,12,12,17,17,22,22,27,27-dodecamethyl-31,32,33,34,35,36-hexaazaheptacyclo[26.2.1.1(3,6).1(8,11).1(13,16).1(18,21).1(23,26)]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene	InChI=1S/C42H54N6/c1-37(2)25-13-15-27(43-25)38(3,4)29-17-19-31(45-29)40(7,8)33-21-23-35(47-33)42(11,12)36-24-22-34(48-36)41(9,10)32-20-18-30(46-32)39(5,6)28-16-14-26(37)44-28/h13-24,43-48H,1-12H3	642.91860	CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2	GVMQSTYLYYBMCU-UHFFFAOYSA-N				beilstein	8666688;	;formula	C42H54N6
chebi:124369				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		C32H37N7O4	InChI=1S/C32H37N7O4/c1-22-16-39(23(2)20-40)32(42)28-15-27(34-31(41)19-38-21-33-35-36-38)13-14-29(28)43-30(22)18-37(3)17-24-9-11-26(12-10-24)25-7-5-4-6-8-25/h4-15,21-23,30,40H,16-20H2,1-3H3,(H,34,41)/t22-,23+,30-/m0/s1	583.682	CRZXXDMUCPCWOP-BURCIIJTSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO				lincs	LSM-35811;	;formula	C32H37N7O4
chebi:16023		chebi:12922	chebi:20928	chebi:4115		D-erythrulose		UQPHVQVXLPRNCX-GSVOUGTGSA-N	D-Erythrulose	OC[C@@H](O)C(=O)CO	C4H8O4	D-erythrulose	(3R)-1,3,4-trihydroxybutan-2-one	D-glycero-Tetrulose	D-glycero-tetrulose	InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1	120.10392		chebi:23958		cas	496-55-9;	;beilstein	1721313;	;kegg	C02022;	;formula	C4H8O4
chebi:50835				cadmium selenide nanoparticle		CdS		chebi:50834		formula	CdS
chebi:73989				2,3,4,5-tetranor-prostaglandin FM		O[C@H]1C[C@@H](O)[C@H](CCC(=O)CCCCC(O)=O)[C@H]1CCC(O)=O	tetranor-prostaglandin FM	2,3,4,5-tetranor-prostaglandin F metabolite	2,3,4,5-tetranor-PGFM	(9S,11R)-dihydroxy-15-oxo-2,3,4,5-tetranor-prostan-1,20-dioic acid	330.37340	9S,11R-dihydroxy-15-oxo-2,3,4,5-tetranor-prostan-1,20-dioic acid	8-[(1R,2R,3S,5R)-2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid	C16H26O7	IGRHJCFWWOQYQE-SYQHCUMBSA-N	tetranor-PGFM	InChI=1S/C16H26O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-14,18-19H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,13-,14+/m1/s1	tetranor-prostaglandin F metabolite	9alpha,11alpha,dihydroxy-2,3,4,5-tetranor-15-oxo-prostan-1,20-dioic acid		chebi:26347	chebi:36145	chebi:35681	chebi:17087		reaxys	2999249;	;formula	C16H26O7;	;lipid_maps_instance	LMFA03010139
chebi:124246				1-[[(2S,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C27H38N4O6S/c1-18(2)28-27(34)30(5)16-25-19(3)15-31(20(4)17-32)26(33)14-21-13-22(11-12-24(21)37-25)29-38(35,36)23-9-7-6-8-10-23/h6-13,18-20,25,29,32H,14-17H2,1-5H3,(H,28,34)/t19-,20-,25-/m1/s1	LNIIROWVVFKABQ-UMEGOILYSA-N	546.681	C27H38N4O6S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO		chebi:35358		lincs	LSM-35688;	;formula	C27H38N4O6S
chebi:101958				LSM-13319		YEGLVGBFCXLPBD-DFIYOIEZSA-N	C27H32N2O5S2	InChI=1S/C27H32N2O5S2/c1-19-15-29(20(2)17-30)27(31)24-12-7-6-11-23(24)22-10-5-4-9-21(22)18-34-25(19)16-28(3)36(32,33)26-13-8-14-35-26/h4-14,19-20,25,30H,15-18H2,1-3H3/t19-,20+,25-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CS4)[C@H](C)CO	528.687				lincs	LSM-13319;	;formula	C27H32N2O5S2
chebi:93237				6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methyl-2-thiophenyl)methyl]-4-quinazolinamine		CC1=CSC(=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCCO5	389.472	C22H19N3O2S	CPGZGDUXBGTOQD-UHFFFAOYSA-N	InChI=1S/C22H19N3O2S/c1-14-8-17(28-12-14)11-23-22-18-9-15(2-4-19(18)24-13-25-22)16-3-5-20-21(10-16)27-7-6-26-20/h2-5,8-10,12-13H,6-7,11H2,1H3,(H,23,24,25)				lincs	LSM-3576;	;formula	C22H19N3O2S
chebi:92037				LSM-2017		373.448	C23H23N3O2	KGGSXZOAUKHWTH-LJQANCHMSA-N	CC1=CC=CC=C1CN2C(=O)[C@H]3CC4=C(C(N3C2=O)(C)C)NC5=CC=CC=C45	InChI=1S/C23H23N3O2/c1-14-8-4-5-9-15(14)13-25-21(27)19-12-17-16-10-6-7-11-18(16)24-20(17)23(2,3)26(19)22(25)28/h4-11,19,24H,12-13H2,1-3H3/t19-/m1/s1				lincs	LSM-2017;	;formula	C23H23N3O2
chebi:102761				(3R,6aR,8S,10aR)-3-hydroxy-8-[2-[2-(1-methyl-4-imidazolyl)ethylamino]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		539.548	CN1C=C(N=C1)CCNC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)NC4=CC=C(C=C4)C(F)(F)F)O	InChI=1S/C25H32F3N5O5/c1-32-11-18(30-15-32)8-9-29-23(35)10-20-6-7-21-22(38-20)14-37-13-19(34)12-33(21)24(36)31-17-4-2-16(3-5-17)25(26,27)28/h2-5,11,15,19-22,34H,6-10,12-14H2,1H3,(H,29,35)(H,31,36)/t19-,20+,21-,22+/m1/s1	TWGHTEGHSVIJBR-MBDNFAEBSA-N	C25H32F3N5O5				lincs	LSM-14107;	;formula	C25H32F3N5O5
chebi:91148				beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA-O-pNP		InChI=1S/C60H89N5O64S5/c66-5-11-34(117-57-29(79)23(73)24(74)42(125-57)47(84)85)19(69)15(61-130(96,97)98)52(113-11)121-39-26(76)31(81)58(127-44(39)49(88)89)118-35-12(6-67)114-53(16(20(35)70)62-131(99,100)101)122-40-27(77)32(82)59(128-45(40)50(90)91)119-36-13(7-68)115-54(17(21(36)71)63-132(102,103)104)123-41-28(78)33(83)60(129-46(41)51(92)93)120-37-14(8-111-134(108,109)110)116-55(18(22(37)72)64-133(105,106)107)124-38-25(75)30(80)56(126-43(38)48(86)87)112-10-3-1-9(2-4-10)65(94)95/h1-4,11-46,52-64,66-83H,5-8H2,(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45+,46+,52-,53-,54-,55-,56-,57-,58-,59-,60-/m1/s1	4-nitrophenyl beta-D-glucopyranuronosyl-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosiduronic acid	beta-D-GlcpA-(1->4)-alpha-D-GlcpNS-(1->4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNS-(1->4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNS-(1->4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNS(6S)-(1->4)-beta-D-GlcpA-O-pNP	GlcUA-GlcNS-GlcUA-GlcNS-GlcUA-GlcNS-GlcUA-GlcNS(6S)-GlcUA-pNP	C60H89N5O64S5	GLAMRRAYUCMNEN-GHTJWXJUSA-N	2064.677	[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)OC=3C=CC(=CC3)[N+]([O-])=O)O)O1)NS(O)(=O)=O)O[C@@H]4O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]4O)O[C@@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O[C@@H]6O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]6O)O[C@@H]7[C@@H]([C@@H](O)[C@@H]([C@H](O7)CO)O[C@@H]8O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]8O)O[C@@H]9[C@@H]([C@@H](O)[C@@H]([C@H](O9)CO)O[C@@H]%10O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]%10O)O)NS(O)(=O)=O)NS(O)(=O)=O)NS(O)(=O)=O)COS(O)(=O)=O	heparin nonasaccharide,N-sulfated, 6 sulfated		chebi:37909	chebi:63436		pmid	26575439;	;formula	C60H89N5O64S5
chebi:36501				(2Z,4Z)-5-carboxypenta-2,4-dienoate		TXXHDPDFNKHHGW-CCAGOZQPSA-M	InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-1/b3-1-,4-2-	141.10150	OC(=O)\\C=C/C=C\\C([O-])=O	C6H5O4		chebi:35695		formula	C6H5O4
chebi:117714				1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C34H52N4O6	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	JCVAFPCEYZSYDX-GMKFGHRTSA-N	612.801	InChI=1S/C34H52N4O6/c1-23(2)35-34(41)36-28-13-16-31-30(18-28)33(40)38(25(4)22-39)19-24(3)32(43-17-9-8-10-26(5)44-31)21-37(6)20-27-11-14-29(42-7)15-12-27/h11-16,18,23-26,32,39H,8-10,17,19-22H2,1-7H3,(H2,35,36,41)/t24-,25-,26-,32-/m0/s1		chebi:24995		lincs	LSM-29163;	;formula	C34H52N4O6
chebi:21745		chebi:77697		N-(long-chain-fatty-acyl)-L-glutamic acid		N-(long-chain-fatty-acyl)-L-glutamic acids	C6H8NO5R	OC(=O)CC[C@H](NC([*])=O)C(O)=O		chebi:21650		kegg	C04305;	;formula	C6H8NO5R
chebi:90179				iodine green		C27H35Cl2N3	C(C=1C=CC([N+](C)(C)C)=CC1)(C2=CC(=C(N(C)C)C=C2)C)=C3C=CC(=[N+](C)C)C=C3.[Cl-].[Cl-]	C.I. 42556	472.494	InChI=1S/C27H35N3.2ClH/c1-20-19-23(13-18-26(20)29(4)5)27(21-9-14-24(15-10-21)28(2)3)22-11-16-25(17-12-22)30(6,7)8;;/h9-19H,1-8H3;2*1H/q+2;;/p-2	FRCAGVUKJQCWBD-UHFFFAOYSA-L	(4-{[4-(dimethylamino)-3-methylphenyl][4-(trimethylazaniumyl)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)(dimethyl)ammonium dichloride				cas	33231-00-4;	;pmid	12920817	52989;	;formula	C27H35Cl2N3
chebi:113256				2-(1-naphthalenylamino)-N-[(3-phenoxyphenyl)methylideneamino]acetamide		395.454	C1=CC=C(C=C1)OC2=CC=CC(=C2)C=NNC(=O)CNC3=CC=CC4=CC=CC=C43	InChI=1S/C25H21N3O2/c29-25(18-26-24-15-7-10-20-9-4-5-14-23(20)24)28-27-17-19-8-6-13-22(16-19)30-21-11-2-1-3-12-21/h1-17,26H,18H2,(H,28,29)	DXFTWWXWGYWTGV-UHFFFAOYSA-N	C25H21N3O2		chebi:35618		lincs	LSM-24667;	;formula	C25H21N3O2
chebi:73735				gadoterate		557.63000	[2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl-kappa(4)N(1),N(4),N(7),N(10))tetraacetato(4-)]gadolinate(1-)	C16H24GdN4O8	GFSTXYOTEVLASN-UHFFFAOYSA-J	[O-]C(=O)C[N+]12CC[N+]3(CC[N+]4(CC[N+](CC1)(CC([O-])=O)[Gd-]234)CC([O-])=O)CC([O-])=O	InChI=1S/C16H28N4O8.Gd/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);/q;+3/p-4		chebi:35754		reaxys	16972779;	;formula	C16H24GdN4O8
chebi:102300				LSM-13653		QXIHUUSMHZUCPE-JFJDKTSWSA-N	C1CCC(=CC1)C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4)CN3C2=O)CO)C(=O)NCCCN5CCOCC5	456.579	InChI=1S/C25H36N4O4/c30-16-19-20-15-29-21(8-7-18(25(29)32)17-5-2-1-3-6-17)23(27-20)22(19)24(31)26-9-4-10-28-11-13-33-14-12-28/h5,7-8,19-20,22-23,27,30H,1-4,6,9-16H2,(H,26,31)/t19-,20-,22+,23+/m0/s1	C25H36N4O4				lincs	LSM-13653;	;formula	C25H36N4O4
chebi:122639				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		C24H34F3N5O5S	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	InChI=1S/C24H34F3N5O5S/c1-16-11-32(9-8-24(25,26)27)17(2)14-37-20-7-6-18(29-38(34,35)22-13-30(3)15-28-22)10-19(20)23(33)31(4)12-21(16)36-5/h6-7,10,13,15-17,21,29H,8-9,11-12,14H2,1-5H3/t16-,17-,21-/m1/s1	561.619	QGILEVYYFFUMMM-CBGDNZLLSA-N		chebi:24995		lincs	LSM-34082;	;formula	C24H34F3N5O5S
chebi:105132				N-[2-(dipropylamino)ethyl]-5-ethyl-4-oxo-2-thieno[3,2-c]quinolinecarboxamide		C22H29N3O2S	AOLOGDKWBXCZEM-UHFFFAOYSA-N	CCCN(CCC)CCNC(=O)C1=CC2=C(S1)C3=CC=CC=C3N(C2=O)CC	399.551	InChI=1S/C22H29N3O2S/c1-4-12-24(13-5-2)14-11-23-21(26)19-15-17-20(28-19)16-9-7-8-10-18(16)25(6-3)22(17)27/h7-10,15H,4-6,11-14H2,1-3H3,(H,23,26)				lincs	LSM-16495;	;formula	C22H29N3O2S
chebi:114454				N-[2-[2-[2-[[oxo(3-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl]-3-pyridinecarboxamide		358.392	C1=CC(=CN=C1)C(=O)NCCOCCOCCNC(=O)C2=CN=CC=C2	C18H22N4O4	InChI=1S/C18H22N4O4/c23-17(15-3-1-5-19-13-15)21-7-9-25-11-12-26-10-8-22-18(24)16-4-2-6-20-14-16/h1-6,13-14H,7-12H2,(H,21,23)(H,22,24)	AZWILAJDMRRBPV-UHFFFAOYSA-N		chebi:25529		lincs	LSM-25915;	;formula	C18H22N4O4
chebi:43497				N(1)-[(3R)-1-((2S)-2-\{[(benzyloxy)carbonyl]amino\}-4-methylpentyl)-4-oxopyrrolidin-3-yl]-N(2)-[(pyridin-4-ylmethoxy)carbonyl]-L-leucinamide		YCGCXDDZHQMZQY-GMQQYTKMSA-N	581.70322	N-{(3R)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentyl]-4-oxopyrrolidin-3-yl}-N~2~-[(pyridin-4-ylmethoxy)carbonyl]-L-leucinamide	[H]N(C(=O)OC([H])([H])c1c([H])c([H])nc([H])c1[H])[C@]([H])(C(=O)N([H])[C@@]1([H])C(=O)C([H])([H])N(C1([H])[H])C([H])([H])[C@@]([H])(N([H])C(=O)OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	4-[[N-[(PHENYLMETHOXY)CARBONYL]-/NL/N-LEUCYL]AMINO]-1[(2S)-2-[[[4-(PYRIDINYLMETHOXY)CARBONYL]AMINO]-4-METHYLPENT/NYL]-3-PYRROLIDINONE/N	C31H43N5O6	InChI=1S/C31H43N5O6/c1-21(2)14-25(33-30(39)41-19-23-8-6-5-7-9-23)16-36-17-27(28(37)18-36)34-29(38)26(15-22(3)4)35-31(40)42-20-24-10-12-32-13-11-24/h5-13,21-22,25-27H,14-20H2,1-4H3,(H,33,39)(H,34,38)(H,35,40)/t25-,26-,27+/m0/s1		chebi:23003		pdbechem	INP;	;formula	C31H43N5O6
chebi:107618				2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]-1-(4-morpholinyl)ethanone		NMSXDIUHVHKQGG-UHFFFAOYSA-N	InChI=1S/C16H19N3O4S/c1-2-22-13-5-3-12(4-6-13)15-17-18-16(23-15)24-11-14(20)19-7-9-21-10-8-19/h3-6H,2,7-11H2,1H3	349.406	CCOC1=CC=C(C=C1)C2=NN=C(O2)SCC(=O)N3CCOCC3	C16H19N3O4S		chebi:35618		lincs	LSM-18974;	;formula	C16H19N3O4S
chebi:111749				1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	HJQIIGSKSQOFKI-RLSLOFABSA-N	InChI=1S/C27H38N4O6S/c1-17(2)28-27(34)30(6)15-25-19(4)14-31(20(5)16-32)26(33)23-13-21(9-12-24(23)37-25)29-38(35,36)22-10-7-18(3)8-11-22/h7-13,17,19-20,25,29,32H,14-16H2,1-6H3,(H,28,34)/t19-,20-,25-/m0/s1	546.681	C27H38N4O6S		chebi:35358		lincs	LSM-23163;	;formula	C27H38N4O6S
chebi:17160		chebi:4862	chebi:14217	chebi:23961		17alpha-estradiol		VOXZDWNPVJITMN-SFFUCWETSA-N	alfatradiol	InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1	alpha-estradiol	Estradiol-17alpha	17alpha-Estradiol	[H][C@]12CC[C@]3(C)[C@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21	C18H24O2	estra-1,3,5(10)trien-3,17alpha-diol	272.38196	estra-1,3,5(10)-triene-3,17alpha-diol		chebi:23965		cas	57-91-0;	;lincs	LSM-36371;	;kegg	C02537	D07121;	;hmdb	HMDB00429;	;gmelin	2190991;	;formula	C18H24O2;	;lipid_maps_instance	LMST02010029;	;beilstein	2698044;	;pmid	16042770	24564600	12115026
chebi:40153				4-(4-methylpiperazin-1-yl)-N-[5-(2-thienylacetyl)-1,5-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide		4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE	C23H24N6O2S	448.54190	4-(4-methylpiperazin-1-yl)-N-[5-(thiophen-2-ylacetyl)-1,5-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide	[H]N(C(=O)c1c([H])c([H])c(c([H])c1[H])N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H])c1nn([H])c2c([H])n(c([H])c12)C(=O)C([H])([H])c1sc([H])c([H])c1[H]	InChI=1S/C23H24N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12,14-15,25H,8-11,13H2,1H3,(H,24,26,31)	TYYNSDQVFIOSFH-UHFFFAOYSA-N		chebi:22702		pdbechem	626;	;formula	C23H24N6O2S
chebi:8803				Remikiren		UXIGZRQVLGFTOU-JOFXVPDFSA-N	CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)[C@H](O)C1CC1	Remikiren	630.841	Ro 42-5892	InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29-,30+/m1/s1	C33H50N4O6S		chebi:51569		cas	126222-34-2;	;kegg	C07465	D09038;	;formula	C33H50N4O6S
chebi:76365				5'-AICm(1)IUp-3'		Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](CO)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c(O)ncnc34)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2ccc(=O)[nH]c2=O)[C@H]1O	ZNJCWQWRIIBFRO-CSVMYQATSA-N	A-I-C-m(1)I-Up	1632.97640	ApIpCpm(1)IpUp	AICm(1)IUp	InChI=1S/C49H61N18O36P5/c1-62-13-59-40-26(42(62)76)58-16-67(40)47-31(74)36(103-106(84,85)90-7-18-33(99-104(79,80)81)28(71)43(95-18)64-5-3-23(69)61-49(64)78)21(98-47)10-93-107(86,87)101-34-19(96-44(29(34)72)63-4-2-22(50)60-48(63)77)8-92-108(88,89)102-35-20(97-46(30(35)73)66-15-57-25-39(66)54-12-55-41(25)75)9-91-105(82,83)100-32-17(6-68)94-45(27(32)70)65-14-56-24-37(51)52-11-53-38(24)65/h2-5,11-21,27-36,43-47,68,70-74H,6-10H2,1H3,(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H2,50,60,77)(H2,51,52,53)(H,54,55,75)(H,61,69,78)(H2,79,80,81)/t17-,18-,19-,20-,21-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,43-,44-,45-,46-,47-/m1/s1	C49H61N18O36P5				pmid	10411130;	;formula	C49H61N18O36P5
chebi:61261				ciguatoxin IJKLM ring fragment		InChI=1S/C25H42O8/c1-12-8-16(11-26)24(28)32-18-10-19-21(30-17(18)9-12)14(3)20(27)23-22(31-19)13(2)15(4)25(33-23)6-5-7-29-25/h12-24,26-28H,5-11H2,1-4H3/t12-,13-,14-,15-,16-,17-,18+,19-,20-,21+,22+,23-,24+,25+/m0/s1	C25H42O8	(2R,3'S,4'S,4a'R,5a'S,6a'R,8'R,9'S,11'S,12a'S,13a'R,14'S,15'S,15a'S)-9'-(hydroxymethyl)-3',4',11',14'-tetramethyloctadecahydro-3H-spiro[furan-2,2'-pyrano[2'',3'':6',7']oxepino[2',3':5,6]pyrano[3,2-b]oxocine]-8',15'-diol	470.59620	HJJQSMPHORHGHP-ZMPMLXEHSA-N	[H][C@@]12C[C@]3([H])O[C@]4([H])[C@@H](C)[C@H](C)[C@@]5(CCCO5)O[C@@]4([H])[C@@H](O)[C@H](C)[C@@]3([H])O[C@@]1([H])C[C@@H](C)C[C@@H](CO)[C@H](O)O2		chebi:36468		formula	C25H42O8
chebi:118135				2-[(2S,5S,6S)-6-(hydroxymethyl)-5-(1-oxopropylamino)-2-oxanyl]acetic acid methyl ester		CCC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CC(=O)OC	259.299	C12H21NO5	RKZMUCFCOIAGGT-LPEHRKFASA-N	InChI=1S/C12H21NO5/c1-3-11(15)13-9-5-4-8(6-12(16)17-2)18-10(9)7-14/h8-10,14H,3-7H2,1-2H3,(H,13,15)/t8-,9-,10+/m0/s1				lincs	LSM-29584;	;formula	C12H21NO5
chebi:38118				but-2-en-4-olide		2-oxo-2,5-dihydrofuran	2-buten-4-olide	Butenolide	gamma-hydroxycrotonic acid lactone	alpha,beta-crotonolactone	2-butenolide	VIHAEDVKXSOUAT-UHFFFAOYSA-N	84.07336	butenolide	gamma-crotonolactone	4-hydroxy-2-butenoic acid lactone	C4H4O2	InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2	2(5H)-furanone	furan-2(5H)-one	O=C1OCC=C1	gamma-Crotonolactone		chebi:50523		cas	497-23-4;	;beilstein	383585;	;kegg	C17601;	;gmelin	773828;	;formula	C4H4O2
chebi:34241				2,4-Dimethylphenol		Cc1ccc(O)c(C)c1	KUFFULVDNCHOFZ-UHFFFAOYSA-N	122.165	1-Hydroxy-2,4-dimethylbenzene	2,4-Dimethylphenol	C8H10O	InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3				cas	105-67-9;	;kegg	C14582;	;formula	C8H10O
chebi:46238				U100313		CC[C@H](Cc1ccccc1)c1cc(O)c([C@@H](C2C=C2)c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)c(=O)o1	C33H38N2O6	InChI=1S/C33H38N2O6/c1-5-22(18-21-10-7-6-8-11-21)27-20-26(36)30(31(38)40-27)29(23-14-15-23)24-12-9-13-25(19-24)35-28(37)16-17-34-32(39)41-33(2,3)4/h6-15,19-20,22-23,29,36H,5,16-18H2,1-4H3,(H,34,39)(H,35,37)/t22-,29+/m1/s1	OORLDLMDGJZAFM-MNNSJKJDSA-N	558.66460	tert-butyl [3-({3-[(S)-{6-[(1R)-1-benzylpropyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}(cycloprop-2-en-1-yl)methyl]phenyl}amino)-3-oxopropyl]carbamate	tert-butyl [3-({3-[(S)-cycloprop-2-en-1-yl{4-hydroxy-2-oxo-6-[(2R)-1-phenylbutan-2-yl]-2H-pyran-3-yl}methyl]phenyl}amino)-3-oxopropyl]carbamate		chebi:75885	chebi:23003	chebi:13248	chebi:29347		pdbechem	U02;	;pmid	9184138;	;formula	C33H38N2O6
chebi:84847				2,6-dimethylheptanoyl-CoA(4-)		CC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	2,6-dimethylheptanoyl-CoA	InChI=1S/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t18?,19-,22-,23-,24+,28-/m1/s1	GPXWBKWDXPBLKS-LNSOOWQSSA-J	903.72700	C30H48N7O17P3S		chebi:90546	chebi:77332	chebi:68458		pmid	23485643;	;formula	C30H48N7O17P3S
chebi:40138				(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one		C16H20F3N3O2	(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one	[H]N([H])[C@@]([H])(C([H])([H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]1([H])C([H])([H])[H])C([H])([H])c1c([H])c(F)c(F)c([H])c1F	SWKGZJAAGSVROJ-MWLCHTKSSA-N	343.34423	(3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-METHYL-1,4-DIAZEPAN-2-ONE	InChI=1S/C16H20F3N3O2/c1-9-16(24)21-3-2-4-22(9)15(23)7-11(20)5-10-6-13(18)14(19)8-12(10)17/h6,8-9,11H,2-5,7,20H2,1H3,(H,21,24)/t9-,11-/m1/s1		chebi:46947		pdbechem	565;	;formula	C16H20F3N3O2
chebi:9249				stanozolol		Stromba	Winstrol	estanozolol	C21H32N2O	Androstanazole	LKAJKIOFIWVMDJ-IYRCEVNGSA-N	stanozolol	stanozololum	328.49160	(1S,3aS,3bR,5aS,10aS,10bS,12aS)-1,10a,12a-trimethyl-1,2,3,3a,3b,4,5,5a,6,7,10,10a,10b,11,12,12a-hexadecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-ol	Strombaject	C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5[nH]ncc5C[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1		chebi:26878		wikipedia	Stanozolol;	;kegg	C07311	D00444;	;hmdb	HMDB03116;	;formula	C21H32N2O;	;drugbank	DB06718;	;cas	10418-03-8;	;patent	US3030358;	;pmid	24405322	21496393	24021270	22197661	23873860	20020362	20480277	20209649	22729959	23978309	23374366	21769864;	;reaxys	8359772
chebi:98805				LSM-10184		CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2C#N)C(=O)CN3CCOCC3)CO	KJLVFPZXKUGLPF-CMKODMSKSA-N	InChI=1S/C20H25N3O3/c1-2-3-15-4-6-16(7-5-15)20-17(12-21)23(18(20)14-24)19(25)13-22-8-10-26-11-9-22/h2-7,17-18,20,24H,8-11,13-14H2,1H3/t17-,18-,20+/m0/s1	355.432	C20H25N3O3				lincs	LSM-10184;	;formula	C20H25N3O3
chebi:128168				(1S,2aR,8bR)-N-(4-chlorophenyl)-2-[cyclopropyl(oxo)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		GOAOGPBEIKPTBG-XUVXKRRUSA-N	C22H22ClN3O3	InChI=1S/C22H22ClN3O3/c23-14-7-9-15(10-8-14)24-22(29)25-11-18-20(16-3-1-2-4-17(16)25)19(12-27)26(18)21(28)13-5-6-13/h1-4,7-10,13,18-20,27H,5-6,11-12H2,(H,24,29)/t18-,19+,20+/m0/s1	411.882	C1CC1C(=O)N2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@H]2CO)C(=O)NC5=CC=C(C=C5)Cl				lincs	LSM-39723;	;formula	C22H22ClN3O3
chebi:94809				N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxybenzamide		InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)	QQQIECGTIMUVDS-UHFFFAOYSA-N	C20H26N2O4	358.432	CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC		chebi:22702		lincs	LSM-6004;	;formula	C20H26N2O4
chebi:71206				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc		InChI=1S/C22H38N2O16/c1-6(27)23-11-15(31)14(30)10(37-20(11)35)5-36-21-12(24-7(2)28)16(32)19(9(4-26)39-21)40-22-18(34)17(33)13(29)8(3-25)38-22/h8-22,25-26,29-35H,3-5H2,1-2H3,(H,23,27)(H,24,28)/t8-,9-,10-,11-,12-,13+,14+,15-,16-,17+,18-,19-,20+,21-,22+/m1/s1	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-alpha-D-galactopyranose	UOSDMMIGEKZXMK-YVDITIRXSA-N	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-alpha-D-GalNAc	586.54090	Galbeta1-4GlcNAcbeta1-6GalNAcalpha	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-N-acetyl-alpha-D-galactosamine	C22H38N2O16	Galb1-4GlcNAcb1-6GalNAca	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O		chebi:85406		pmid	19443021	25568069;	;formula	C22H38N2O16
chebi:88564				PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/P-16:0)		1-Docosahexaenoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine	PC aa C38:6	Phosphatidylcholine(22:6n3/16:0)	PC(22:6/16:0)	InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,38,41,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,29-27-,35-33-,41-38-	PC(22:6n3/16:0)	Lecithin	Phosphatidylcholine(22:6w3/16:0)	Phosphatidylcholine(38:6)	790.105	PC(22:6w3/16:0)	Phosphatidylcholine(22:6/16:0)	GJRXIEGNAMFGOV-VEOGPPBOSA-N	GPCho(38:6)	GPCho(22:6w3/16:0)	[2-({3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(1Z)-hexadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	C46H80NO7P	GPCho(22:6n3/16:0)	GPCho(22:6/16:0)	PC(38:6)	C(C(COC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)O/C=C\\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08751;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H80NO7P;	;pmid	24023812
chebi:107843				N-cyclohexyl-2-(5-methyl-2-furanyl)-3-imidazo[1,2-a]pyrimidinamine		CC1=CC=C(O1)C2=C(N3C=CC=NC3=N2)NC4CCCCC4	BLCZKTYVLGECAW-UHFFFAOYSA-N	InChI=1S/C17H20N4O/c1-12-8-9-14(22-12)15-16(19-13-6-3-2-4-7-13)21-11-5-10-18-17(21)20-15/h5,8-11,13,19H,2-4,6-7H2,1H3	296.368	C17H20N4O				lincs	LSM-19220;	;formula	C17H20N4O
chebi:70671				3beta-O-trans-caffeoylbetulinic acid		InChI=1S/C39H54O6/c1-23(2)25-14-19-39(34(43)44)21-20-37(6)26(33(25)39)10-12-30-36(5)17-16-31(35(3,4)29(36)15-18-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-9,11,13,22,25-26,29-31,33,40-41H,1,10,12,14-21H2,2-7H3,(H,43,44)/b13-9+/t25-,26+,29-,30+,31-,33+,36-,37+,38+,39-/m0/s1	MNUNUJQYFJZRHQ-VZLLCJDWSA-N	Lup-20(29)-en-28-oic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (3beta(E))-	pyracrenic acid	[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)\\C=C\\c5ccc(O)c(O)c5)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O	618.84250	C39H54O6				formula	C39H54O6
chebi:94628				dimethyl-[2-[2-[2-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]-(phenylmethyl)ammonium		426.656	CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2	C28H44NO2	InChI=1S/C28H44NO2/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24/h9-15,20H,16-19,21-22H2,1-8H3/q+1	UQOOPIMXBSPVJI-UHFFFAOYSA-N				lincs	LSM-5574;	;formula	C28H44NO2
chebi:20106				vanillylmandelic acid		3-methoxy-4-hydroxymandelic acid	InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)	COc1cc(ccc1O)C(O)C(O)=O	Vanillylmandelic acid	CGQCWMIAEPEHNQ-UHFFFAOYSA-N	C9H10O5	Vanilmandelic acid	2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid	hydroxy(4-hydroxy-3-methoxyphenyl)acetic acid	198.17270		chebi:35618	chebi:49302		pmid	23112240	23399766	24327171	23830883	13756637;	;cas	55-10-7;	;kegg	C05584;	;hmdb	HMDB00291;	;wikipedia	Vanillylmandelic_acid;	;formula	C9H10O5;	;beilstein	2213227;	;metacyc	VANILLYL_MANDELATE;	;reaxys	2213227
chebi:101963				2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[[oxo-[3-(trifluoromethyl)phenyl]methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		C24H23F3N2O6	MPULVBUDJGIXBK-XKGZKEIXSA-N	InChI=1S/C24H23F3N2O6/c1-29-18-7-6-16(11-21(30)31)35-20(18)12-34-19-8-5-15(10-17(19)23(29)33)28-22(32)13-3-2-4-14(9-13)24(25,26)27/h2-5,8-10,16,18,20H,6-7,11-12H2,1H3,(H,28,32)(H,30,31)/t16-,18-,20+/m0/s1	492.445	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)C(F)(F)F)CC(=O)O				lincs	LSM-13324;	;formula	C24H23F3N2O6
chebi:107812				3-(3-chlorophenyl)-2-propenoic acid (6-chloro-2-imidazo[1,2-a]pyridinyl)methyl ester		347.196	C17H12Cl2N2O2	C1=CC(=CC(=C1)Cl)C=CC(=O)OCC2=CN3C=C(C=CC3=N2)Cl	BSWFIUKXQUULRG-UHFFFAOYSA-N	InChI=1S/C17H12Cl2N2O2/c18-13-3-1-2-12(8-13)4-7-17(22)23-11-15-10-21-9-14(19)5-6-16(21)20-15/h1-10H,11H2		chebi:36087		lincs	LSM-19189;	;formula	C17H12Cl2N2O2
chebi:113242				benzoic acid [4-bromo-2-[[[(5-methyl-1H-pyrazol-3-yl)-oxomethyl]hydrazinylidene]methyl]phenyl] ester		C19H15BrN4O3	InChI=1S/C19H15BrN4O3/c1-12-9-16(23-22-12)18(25)24-21-11-14-10-15(20)7-8-17(14)27-19(26)13-5-3-2-4-6-13/h2-11H,1H3,(H,22,23)(H,24,25)	CC1=CC(=NN1)C(=O)NN=CC2=C(C=CC(=C2)Br)OC(=O)C3=CC=CC=C3	427.252	KAKKNVZHEPGZPU-UHFFFAOYSA-N				lincs	LSM-24653;	;formula	C19H15BrN4O3
chebi:130350				[(3aR,4S,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(2-pyrazinyl)methanone		404.438	C23H21FN4O2	NLEDZKFILNNVLY-NPFVIJTESA-N	InChI=1S/C23H21FN4O2/c24-18-4-2-1-3-15(18)14-5-6-19-17(11-14)22-16(21(13-29)27-19)7-10-28(22)23(30)20-12-25-8-9-26-20/h1-6,8-9,11-12,16,21-22,27,29H,7,10,13H2/t16-,21-,22-/m1/s1	C1CN([C@@H]2[C@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=CC=C4F)CO)C(=O)C5=NC=CN=C5				lincs	LSM-41899;	;formula	C23H21FN4O2
chebi:98155				N-[(5S,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3CC3	InChI=1S/C24H37N3O5/c1-16-11-27(12-18-6-7-18)17(2)14-32-21-10-19(25-23(28)15-30-4)8-9-20(21)24(29)26(3)13-22(16)31-5/h8-10,16-18,22H,6-7,11-15H2,1-5H3,(H,25,28)/t16-,17-,22-/m1/s1	C24H37N3O5	MDBZRSBKDCCZHT-DRSNIGMVSA-N	447.569		chebi:24995		lincs	LSM-9534;	;formula	C24H37N3O5
chebi:79627				17beta-Hydroxy-6alpha,17-dimethylandrost-4-en-3-one		316.47760	C21H32O2	VIOHBAKRYSSFFE-YQVBJQERSA-N	6alpha,17alpha-Dimethyltestosterone	C[C@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12	InChI=1S/C21H32O2/c1-13-11-15-16(19(2)8-5-14(22)12-18(13)19)6-9-20(3)17(15)7-10-21(20,4)23/h12-13,15-17,23H,5-11H2,1-4H3/t13-,15+,16-,17-,19+,20-,21-/m0/s1				kegg	C15108;	;formula	C21H32O2
chebi:70726				hesperadin		N-[(3Z)-2-oxo-3-(phenyl{[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-2,3-dihydro-1H-indol-5-yl]ethanesulfonamide	InChI=1S/C29H32N4O3S/c1-2-37(35,36)32-24-15-16-26-25(19-24)27(29(34)31-26)28(22-9-5-3-6-10-22)30-23-13-11-21(12-14-23)20-33-17-7-4-8-18-33/h3,5-6,9-16,19,30,32H,2,4,7-8,17-18,20H2,1H3,(H,31,34)/b28-27-	516.65400	hesperadine	CCS(=O)(=O)Nc1ccc2NC(=O)\\C(c2c1)=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1	GLDSKRNGVVYJAB-DQSJHHFOSA-N	C29H32N4O3S		chebi:47989	chebi:35358	chebi:38459		cas	422513-13-1;	;wikipedia	Hesperadin;	;pmid	15866179	12707311	19320832;	;formula	C29H32N4O3S;	;reaxys	14118003
chebi:98373				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCC5=CC(=CC=C5)F	InChI=1S/C28H28FN3O5/c29-19-3-1-2-18(10-19)15-31-26(34)14-21-13-23-22-12-20(32-27(35)11-17-6-8-30-9-7-17)4-5-24(22)37-28(23)25(16-33)36-21/h1-10,12,21,23,25,28,33H,11,13-16H2,(H,31,34)(H,32,35)/t21-,23+,25-,28-/m0/s1	505.538	C28H28FN3O5	JTKPUOMASGTZAW-JWVZEJEHSA-N				lincs	LSM-9752;	;formula	C28H28FN3O5
chebi:78427				pentacosan-1-ol		pentacosan-1-ol	C25H52O	Pentacosylalkohol	IACKKVBKKNJZGN-UHFFFAOYSA-N	n-Pentakosylalkohol	pentacosyl alcohol	368.67980	1-pentacosanol	InChI=1S/C25H52O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26/h26H,2-25H2,1H3	CCCCCCCCCCCCCCCCCCCCCCCCCO	n-pentacosyl alcohol		chebi:77396		cas	26040-98-2;	;pmid	23326358;	;formula	C25H52O;	;reaxys	1777264
chebi:104484				4-fluoro-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		QPDYUGYUVJBCGY-WYEJZRMESA-N	C27H36FN3O4	InChI=1S/C27H36FN3O4/c1-6-13-31-15-18(2)25(34-5)16-30(4)27(33)23-12-11-22(14-24(23)35-17-19(31)3)29-26(32)20-7-9-21(28)10-8-20/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H,29,32)/t18-,19+,25+/m1/s1	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@@H]1C)C)OC)C	485.592		chebi:24995		lincs	LSM-15848;	;formula	C27H36FN3O4
chebi:97188				2-[(3R,6aS,8S,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyridin-4-ylethyl)acetamide		349.425	RNNHPDFMCSWFHC-LTIDMASMSA-N	C1C[C@H]2[C@@H](COC[C@@H](CN2)O)O[C@@H]1CC(=O)NCCC3=CC=NC=C3	C18H27N3O4	InChI=1S/C18H27N3O4/c22-14-10-21-16-2-1-15(25-17(16)12-24-11-14)9-18(23)20-8-5-13-3-6-19-7-4-13/h3-4,6-7,14-17,21-22H,1-2,5,8-12H2,(H,20,23)/t14-,15+,16+,17-/m1/s1				lincs	LSM-8567;	;formula	C18H27N3O4
chebi:37637		chebi:466	chebi:18832		(alpha-D-mannosyl)8-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol		(alpha-D-Mannosyl)8-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol	(alpha-D-mannosyl)8beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol	C80H138N2O62P2(C5H8)n		chebi:18341		kegg	G00007	C05868;	;formula	C80H138N2O62P2(C5H8)n
chebi:57962				5-hydroxymethyldeoxycytidylate(2-)		335.20720	BTIWPBKNTZFNRI-XLPZGREQSA-L	Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1	2'-deoxy-5-(hydroxymethyl)-5'-O-phosphonatocytidine	2'-deoxy-5-(hydroxymethyl)cytidine 5'-phosphate	5-hydroxymethyldeoxycytidylate	C10H14N3O8P	InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/p-2/t6-,7+,8+/m0/s1	5-hydroxymethyldeoxycytidylate dianion				formula	C10H14N3O8P
chebi:57369				benzoyl-CoA(4-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1	867.60800	benzoyl-CoA	benzoyl-coenzyme A(4-)	C28H36N7O17P3S	3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(benzoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)	InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1	VEVJTUNLALKRNO-TYHXJLICSA-J	benzoyl-CoA tetraanion		chebi:58342		formula	C28H36N7O17P3S
chebi:26544				rhamnonate		C6H11O6		chebi:33865		formula	C6H11O6
chebi:3701				Cimifugin		C16H18O6	COc1c2C[C@H](Oc2cc2oc(CO)cc(=O)c12)C(C)(C)O	InChI=1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1	Cimifugin	306.311	ATDBDSBKYKMRGZ-ZDUSSCGKSA-N				cas	37921-38-3;	;kegg	C09000;	;knapsack	C00002421;	;formula	C16H18O6
chebi:69118				withalongolide N		GCUKFNAJZUUBSQ-HCGFFNIQSA-N	C33H48O10	604.72820	28-O-beta-D-glucopyranosyl-3alpha-hydroxy-6-oxo-19-norwitha-5(10),24-dienolide	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC(=O)C4=C(CC[C@@H](O)C4)[C@H]3CC[C@]12C)[C@H]1CC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C)C(=O)O1	[(2R)-2-{(1S)-1-[(3alpha,17beta)-3-hydroxy-6-oxoestr-5(10)-en-17-yl]ethyl}-5-methyl-6-oxo-3,6-dihydro-2H-pyran-4-yl]methyl beta-D-glucopyranoside	InChI=1S/C33H48O10/c1-15-17(14-41-32-30(39)29(38)28(37)27(13-34)43-32)10-26(42-31(15)40)16(2)23-6-7-24-21-12-25(36)22-11-18(35)4-5-19(22)20(21)8-9-33(23,24)3/h16,18,20-21,23-24,26-30,32,34-35,37-39H,4-14H2,1-3H3/t16-,18+,20+,21+,23+,24-,26+,27+,28+,29-,30+,32+,33+/m0/s1		chebi:36835	chebi:18946	chebi:22798		reaxys	22217718;	;formula	C33H48O10;	;pmid	22098611
chebi:125437				N-(2-aminophenyl)-7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanamide		MDZWCUNUQCQODR-UHFFFAOYSA-N	C27H31ClN4O3S	527.080	CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)NC4=CC=CC=C4N	InChI=1S/C27H31ClN4O3S/c1-32-24-13-8-5-10-20(24)27(21-16-15-19(28)18-25(21)36(32,34)35)30-17-9-3-2-4-14-26(33)31-23-12-7-6-11-22(23)29/h5-8,10-13,15-16,18,27,30H,2-4,9,14,17,29H2,1H3,(H,31,33)				lincs	LSM-36928;	;formula	C27H31ClN4O3S
chebi:76497				(2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA(4-)		(2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA	1184.17200	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-2,12,15,18,21,24,27-heptaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	C51H76N7O17P3S	2trans,12cis,15cis,18cis,21cis,24cis,27cis-triacontaheptaenoyl-CoA(4-)	(2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-coenzyme A(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	NCGGYQPDQZXXHV-HFIYAFHYSA-J	InChI=1S/C51H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,30-31,38-40,44-46,50,61-62H,4,7,10,13,16,19,22-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,31-30+/t40-,44-,45-,46+,50-/m1/s1		chebi:58856		formula	C51H76N7O17P3S
chebi:30745		chebi:44686	chebi:25977	chebi:8085		phenylacetic acid		Phenylacetic acid	2-Phenylethanoic acid	WLJVXDMOQOGPHL-UHFFFAOYSA-N	alpha-toluic acid	phenylacetic acid	2-PHENYLACETIC ACID	C8H8O2	InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)	Omega-Phenylacetic acid	Benzeneacetic acid	Benzylformic acid	OC(=O)Cc1ccccc1	136.14792	benzeneacetic acid	PA	omega-phenylacetic acid		chebi:25384		wikipedia	Phenylacetic_acid;	;pdbechem	PAC;	;ecmdb	ECMDB04128;	;formula	C8H8O2;	;cas	103-82-2;	;metacyc	PHENYLACETATE;	;knapsack	C00000750;	;reaxys	1099647;	;beilstein	1099647;	;kegg	C07086;	;hmdb	HMDB00209;	;ymdb	YMDB00891;	;gmelin	68976;	;pmid	15506622	12569987	24587751	24631718	2083978	7716788	7544181	17622769	12147706	15646820	15057459
chebi:115070				1-(4-methyl-1,3-benzothiazol-2-yl)-3-[3-(methylthio)phenyl]urea		CC1=C2C(=CC=C1)SC(=N2)NC(=O)NC3=CC(=CC=C3)SC	329.443	InChI=1S/C16H15N3OS2/c1-10-5-3-8-13-14(10)18-16(22-13)19-15(20)17-11-6-4-7-12(9-11)21-2/h3-9H,1-2H3,(H2,17,18,19,20)	DPHIIOLWWBGYNC-UHFFFAOYSA-N	C16H15N3OS2				lincs	LSM-26532;	;formula	C16H15N3OS2
chebi:92319				N-(3,4-dimethylphenyl)-N'-[(5-nitro-2-furanyl)methylideneamino]butanediamide		CC1=C(C=C(C=C1)NC(=O)CCC(=O)NN=CC2=CC=C(O2)[N+](=O)[O-])C	C17H18N4O5	358.349	InChI=1S/C17H18N4O5/c1-11-3-4-13(9-12(11)2)19-15(22)6-7-16(23)20-18-10-14-5-8-17(26-14)21(24)25/h3-5,8-10H,6-7H2,1-2H3,(H,19,22)(H,20,23)	UKQWTRJZFLXIQL-UHFFFAOYSA-N		chebi:13248		lincs	LSM-2387;	;formula	C17H18N4O5
chebi:121204				5-hydroxy-N,N-dimethyl-2-phenyl-3-benzofurancarboxamide		C17H15NO3	QZYYHSYJKIKPCM-UHFFFAOYSA-N	InChI=1S/C17H15NO3/c1-18(2)17(20)15-13-10-12(19)8-9-14(13)21-16(15)11-6-4-3-5-7-11/h3-10,19H,1-2H3	CN(C)C(=O)C1=C(OC2=C1C=C(C=C2)O)C3=CC=CC=C3	281.307				lincs	LSM-32647;	;formula	C17H15NO3
chebi:116026				N-[(4S,7R,8S)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H33N3O5/c1-17-14-29(25(31)20-9-7-6-8-10-20)18(2)16-34-23-12-11-21(27-19(3)30)13-22(23)26(32)28(4)15-24(17)33-5/h6-13,17-18,24H,14-16H2,1-5H3,(H,27,30)/t17-,18+,24-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3	467.558	C26H33N3O5	GLPQOGXKNQYMAV-NXMSCROESA-N		chebi:24995		lincs	LSM-27482;	;formula	C26H33N3O5
chebi:119015				2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]acetic acid		InChI=1S/C15H21NO6S/c1-10-2-5-12(6-3-10)23(20,21)16-13-7-4-11(8-15(18)19)22-14(13)9-17/h2-3,5-6,11,13-14,16-17H,4,7-9H2,1H3,(H,18,19)/t11-,13-,14-/m1/s1	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)O	C15H21NO6S	343.397	BRLNHSCHDPURAU-MRVWCRGKSA-N				lincs	LSM-30464;	;formula	C15H21NO6S
chebi:127066				(1S,2aR,8bR)-2-[cyclopentyl(oxo)methyl]-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		JXCIZYZKUTYCFB-IPMKNSEASA-N	371.474	InChI=1S/C21H29N3O3/c1-13(2)22-21(27)23-11-17-19(15-9-5-6-10-16(15)23)18(12-25)24(17)20(26)14-7-3-4-8-14/h5-6,9-10,13-14,17-19,25H,3-4,7-8,11-12H2,1-2H3,(H,22,27)/t17-,18+,19+/m0/s1	C21H29N3O3	CC(C)NC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C3CCCC3)CO)C4=CC=CC=C41				lincs	LSM-38629;	;formula	C21H29N3O3
chebi:31361				Carpipramine maleate		Carpipramine maleate	C28H40N4O.C4H2O4	562.701	LQMNVYGQJJRMRR-BTJKTKAUSA-N	InChI=1S/C28H38N4O.C4H4O4/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32;5-3(6)1-2-4(7)8/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33);1-2H,(H,5,6)(H,7,8)/b;2-1-	OC(=O)\\C=C/C(O)=O.NC(=O)C1(CCN(CCCN2c3ccccc3CCc3ccccc23)CC1)N1CCCCC1				cas	100482-23-3;	;kegg	C12896	D01449;	;formula	C28H40N4O.C4H2O4
chebi:128350				LSM-39905		InChI=1S/C23H31N3O5/c1-25-11-4-5-22(27)26(2)15-21-20(29-3)9-7-17(31-21)10-12-30-19-8-6-16(14-24)13-18(19)23(25)28/h6,8,13,17,20-21H,4-5,7,9-12,15H2,1-3H3/t17-,20-,21+/m1/s1	QFSKOESEFSVCGT-UIFIKXQLSA-N	C23H31N3O5	429.510	CN1CCCC(=O)N(C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C		chebi:24995		lincs	LSM-39905;	;formula	C23H31N3O5
chebi:57726				D-proline zwitterion		[O-]C(=O)[C@H]1CCC[NH2+]1	D-proline	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1	C5H9NO2	(2R)-pyrrolidinium-2-carboxylate	ONIBWKKTOPOVIA-SCSAIBSYSA-N	115.13050		chebi:59871		metacyc	D-PROLINE;	;formula	C5H9NO2
chebi:93942				N-(4-bromo-3-chlorophenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)thio]acetamide		499.812	InChI=1S/C22H16BrClN4OS/c23-18-12-11-16(13-19(18)24)25-20(29)14-30-22-27-26-21(15-7-3-1-4-8-15)28(22)17-9-5-2-6-10-17/h1-13H,14H2,(H,25,29)	UOAZAESNWWRGMQ-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=CC(=C(C=C4)Br)Cl	C22H16BrClN4OS				lincs	LSM-4522;	;formula	C22H16BrClN4OS
chebi:63911				(24S)-1alpha,24,25-trihydroxyvitamin D3		InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25+,27-/m1/s1	C27H44O4	(5Z,7E)-(1S,3R,24S)-9,10-seco-5,7,10(19)-cholestatriene-1,3,24,25-tetrol	(24S)-1alpha,24,25-trihydroxycholecalciferol	[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC[C@H](O)C(C)(C)O	432.63590	(1S,3R,5Z,7E,24S)-9,10-secocholesta-5,7,10-triene-1,3,24,25-tetrol	WFZKUWGUJVKMHC-NABJBPAWSA-N				reaxys	6443063;	;formula	C27H44O4;	;lipid_maps_instance	LMST03020294
chebi:62196				polysaccharide acid oxoanion		polysaccharide acid anions	polysaccharide acid anion	polysaccharide acid oxoanion		chebi:63551		formula	
chebi:96009				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,1-dimethyl-6-indolecarboxamide		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)N=N2)[C@H](C)CO	InChI=1S/C26H36N6O4/c1-18-13-32(19(2)16-33)25(34)6-5-10-31-14-22(27-28-31)17-36-24(18)15-30(4)26(35)21-8-7-20-9-11-29(3)23(20)12-21/h7-9,11-12,14,18-19,24,33H,5-6,10,13,15-17H2,1-4H3/t18-,19+,24+/m0/s1	C26H36N6O4	BWTMYHAPSQQINJ-XLNZFTOWSA-N	496.603		chebi:24995		lincs	LSM-7388;	;formula	C26H36N6O4
chebi:37883				(2R,3R)-1,2,3,4-tetrahydronaphthalene-2,3-diol		(2R,3R)-1,2,3,4-tetrahydronaphthalene-2,3-diol	DHTGPMXCRKCPTP-NXEZZACHSA-N	O[C@@H]1Cc2ccccc2C[C@H]1O	InChI=1S/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2/t9-,10-/m1/s1	C10H12O2	164.20108		chebi:37884		beilstein	2503838;	;formula	C10H12O2
chebi:20601				5-methoxyuridine		C10H14N2O7	mo(5)u	COc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	InChI=1S/C10H14N2O7/c1-18-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)19-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1	274.22740	ZXIATBNUWJBBGT-JXOAFFINSA-N	5-methoxyuridine		chebi:27242		cas	35542-01-9;	;reaxys	894316;	;formula	C10H14N2O7;	;pmid	825391	825836	418384
chebi:129157				LSM-40708		HFXWOQOWUWFQKI-QZNHQXDQSA-N	C23H25FN2O2	InChI=1S/C23H25FN2O2/c1-2-3-16-4-8-18(9-5-16)23-20-13-25(12-17-6-10-19(24)11-7-17)14-22(28)26(20)21(23)15-27/h2-11,20-21,23,27H,12-15H2,1H3/t20-,21+,23+/m0/s1	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)CC4=CC=C(C=C4)F	380.456				lincs	LSM-40708;	;formula	C23H25FN2O2
chebi:84520				1-palmitoyl-2-stearoyl-sn-glycero-3-phosphoserine		Phosphatidylserine(16:0/18:0)	1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoserine	C40H78NO10P	O-{[(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}-L-serine	764.02180	PS(16:0/18:0)	InChI=1S/C40H78NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h36-37H,3-35,41H2,1-2H3,(H,44,45)(H,46,47)/t36-,37+/m1/s1	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC[C@H](N)C(O)=O	PSer(16:0/18:0)	UYGORIHCWHGAJE-AARKOHAPSA-N	PSer(34:0)		chebi:11750		hmdb	HMDB12356;	;formula	C40H78NO10P;	;lipid_maps_instance	LMGP03010906
chebi:74799				Pro-Tyr		prolyltyrosine	278.30370	OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1	PY	L-Pro-L-Tyr	C14H18N2O4	InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)/t11-,12-/m0/s1	Prolyl-tyrosine	N-L-prolyl-L-tyrosine	L-prolyl-L-tyrosine	OIDKVWTWGDWMHY-RYUDHWBXSA-N		chebi:46761		cas	19786-36-8;	;hmdb	HMDB29029;	;reaxys	91215;	;formula	C14H18N2O4
chebi:122399				2-[(2R,5R,6S)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(4-methoxyphenyl)methyl]acetamide		InChI=1S/C24H29N3O7/c1-31-17-5-2-15(3-6-17)12-25-23(29)11-18-7-8-19(22(13-28)34-18)27-24(30)26-16-4-9-20-21(10-16)33-14-32-20/h2-6,9-10,18-19,22,28H,7-8,11-14H2,1H3,(H,25,29)(H2,26,27,30)/t18-,19-,22-/m1/s1	C24H29N3O7	COC1=CC=C(C=C1)CNC(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	BXPDQGCNKCQIEP-WOIUINJBSA-N	471.504				lincs	LSM-33842;	;formula	C24H29N3O7
chebi:112640				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		444.528	InChI=1S/C22H32N6O4/c1-16-12-27(17(2)14-29)21(30)5-4-10-28-19(11-24-25-28)15-32-20(16)13-26(3)22(31)18-6-8-23-9-7-18/h6-9,11,16-17,20,29H,4-5,10,12-15H2,1-3H3/t16-,17+,20+/m0/s1	C22H32N6O4	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=NC=C3)[C@H](C)CO	IGJDKOMBBXSAPT-SQGPQFPESA-N		chebi:24995		lincs	LSM-24050;	;formula	C22H32N6O4
chebi:1296		chebi:43170		20-hydroxycholesterol		cholest-5-ene-3beta,20-diol	MCKLJFJEQRYRQT-APGJSSKUSA-N	402.65294	20alpha-Hydroxycholesterol	C27H46O2	[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@@](C)(O)CCCC(C)C	InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1	20-Hydroxycholesterol	(20S)-20-Hydroxycholesterol				pdbechem	HC2;	;kegg	C05500;	;hmdb	HMDB06283;	;formula	C27H46O2;	;lipid_maps_instance	LMST01010201;	;cas	516-72-3;	;reaxys	2062337;	;pmid	1270422;	;metacyc	2-HYDROXY-CHOLESTEROL
chebi:123681				1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		572.712	InChI=1S/C31H45FN4O5/c1-21-18-36(22(2)20-37)30(38)27-17-26(34(4)5)14-15-28(27)41-23(3)9-7-8-16-40-29(21)19-35(6)31(39)33-25-12-10-24(32)11-13-25/h10-15,17,21-23,29,37H,7-9,16,18-20H2,1-6H3,(H,33,39)/t21-,22+,23-,29-/m1/s1	C31H45FN4O5	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F	AGSKCAQZMPMVIM-CPVANYHMSA-N		chebi:24995		lincs	LSM-35123;	;formula	C31H45FN4O5
chebi:84961				1,2-octacosanediol		426.75890	CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CO	1,2-dihydroxyoctacosane	C28H58O2	InChI=1S/C28H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(30)27-29/h28-30H,2-27H2,1H3	octacosane-1,2-diol	HEEAULSOEVDNKQ-UHFFFAOYSA-N				cas	97338-11-9;	;formula	C28H58O2
chebi:65197				alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-D-Glcp6S		alpha-L-fucopyranosyl-(1->2)-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-6-O-sulfo-D-glucopyranose	C18H32O21S2	alpha-L-fucosyl-(1->2)-6-O-sulfo-beta-D-galactosyl-(1->4)-6-O-sulfo-D-glucose	InChI=1S/C18H32O21S2/c1-4-7(19)9(21)13(25)17(35-4)39-15-10(22)8(20)5(2-33-40(27,28)29)37-18(15)38-14-6(3-34-41(30,31)32)36-16(26)12(24)11(14)23/h4-26H,2-3H2,1H3,(H,27,28,29)(H,30,31,32)/t4-,5+,6+,7+,8-,9+,10-,11+,12+,13-,14+,15+,16?,17-,18-/m0/s1	Fucalpha1-2[6OSO3]Galbeta1-4[6OSO3]Glc	6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-6-O-sulfo-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O	MVDJZFQEQMGOIH-OLAZETNGSA-N	alpha-L-Fuc-(1->2)-beta-D-Gal6S-(1->4)-D-Glc6S	648.56400		chebi:37909		pmid	19443021;	;formula	C18H32O21S2
chebi:109890				4-[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO	InChI=1S/C28H32N4O4S/c1-20-16-32(21(2)19-33)37(34,35)28-12-11-24(23-9-7-22(15-29)8-10-23)14-26(28)36-27(20)18-31(3)17-25-6-4-5-13-30-25/h4-14,20-21,27,33H,16-19H2,1-3H3/t20-,21+,27+/m0/s1	520.645	C28H32N4O4S	JOUFKROXUSGCKL-FYQCMVGJSA-N		chebi:18379		lincs	LSM-21318;	;formula	C28H32N4O4S
chebi:130108				N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		HVZAAXCGJPPTNA-SWYRRKHMSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	C29H47N5O5	InChI=1S/C29H47N5O5/c1-20-17-34(21(2)19-35)28(37)24-16-23(30-27(36)12-9-15-32(3)4)13-14-25(24)39-26(20)18-33(5)29(38)31-22-10-7-6-8-11-22/h13-14,16,20-22,26,35H,6-12,15,17-19H2,1-5H3,(H,30,36)(H,31,38)/t20-,21+,26+/m1/s1	545.715				lincs	LSM-41658;	;formula	C29H47N5O5
chebi:16845		chebi:6152	chebi:13042	chebi:21189		(S)-2,3,4,5-tetrahydrodipicolinate(2-)		(S)-2,3,4,5-tetrahydrodipicolinate	(2S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate	L-2,3,4,5-Tetrahydrodipicolinate	CXMBCXQHOXUCEO-BYPYZUCNSA-L	InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2/t4-/m0/s1	C7H7NO4	(S)-2,3,4,5-Tetrahydropyridine-2,6-dicarboxylate	169.13482	(S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate	[O-]C(=O)[C@@H]1CCCC(=N1)C([O-])=O		chebi:11408		kegg	C03972;	;formula	C7H7NO4
chebi:64162				N-methylquipazine dimaleate		2-(4-methylpiperazin-1-yl)quinoline di[(2Z)-but-2-enedioate]	N-methylquipazine maleate	[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CN1CCN(CC1)c1ccc2ccccc2n1	HNSITEGFVDCKMF-SPIKMXEPSA-N	InChI=1S/C14H17N3.2C4H4O4/c1-16-8-10-17(11-9-16)14-7-6-12-4-2-3-5-13(12)15-14;2*5-3(6)1-2-4(7)8/h2-7H,8-11H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-	459.44920	C22H25N3O8	2-(4-methylpiperazin-1-yl)quinoline dimaleate	2-(4-methylpiperazin-1-yl)quinoline maleate				reaxys	7614127;	;formula	C22H25N3O8
chebi:7798		chebi:42582		oseltamivir		HSDB 7433	Agucort	C16H28N2O4	InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1	GS-4104	Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate	Tamiflu	ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate	VSZGPKBBMSAYNT-RRFJBIMHSA-N	1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, (3R-(3alpha,4beta,5alpha))-	(-)-oseltamivir	312.40450	oseltamivir	CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1	oseltamivirum	Oseltamivir		chebi:46668	chebi:22160	chebi:37529		wikipedia	Oseltamivir;	;cas	196618-13-0;	;kegg	C08092	D08306;	;hmdb	HMDB14343;	;formula	C16H28N2O4;	;drugbank	DB00198;	;beilstein	8003908;	;patent	US5763483;	;pmid	19355841	11825310	11270942	19557131	18936828	19439487	19884755	17912363	11075941	18559644;	;reaxys	8003908
chebi:113660				1-[[(2R,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	GIKJWVQVMSIYNX-QINHECLXSA-N	C22H36N4O4	InChI=1S/C22H36N4O4/c1-14(2)23-22(29)25(7)12-20-15(3)11-26(16(4)13-27)21(28)18-10-17(24(5)6)8-9-19(18)30-20/h8-10,14-16,20,27H,11-13H2,1-7H3,(H,23,29)/t15-,16-,20+/m1/s1	420.546		chebi:23665		lincs	LSM-25092;	;formula	C22H36N4O4
chebi:73479				D-xylo-phytosphingosine		CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](N)CO	AERBNCYCJBRYDG-RCCFBDPRSA-N	(2S,3R,4R)-2-aminooctadecane-1,3,4-triol	C18H39NO3	317.50720	InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18+/m0/s1		chebi:22478		pmid	12000282	18197680;	;formula	C18H39NO3;	;reaxys	8445015
chebi:114321				1-[(2-chlorophenyl)methyl]-2-oxo-6-(trifluoromethyl)-3-pyridinecarboxamide		C1=CC=C(C(=C1)CN2C(=CC=C(C2=O)C(=O)N)C(F)(F)F)Cl	C14H10ClF3N2O2	InChI=1S/C14H10ClF3N2O2/c15-10-4-2-1-3-8(10)7-20-11(14(16,17)18)6-5-9(12(19)21)13(20)22/h1-6H,7H2,(H2,19,21)	AJMWESYOQQIRSD-UHFFFAOYSA-N	330.690		chebi:25529		lincs	LSM-25781;	;formula	C14H10ClF3N2O2
chebi:109240				1-(4-chlorophenyl)sulfonyl-N-[3-methoxy-4-(1-tetrazolyl)phenyl]-4-piperidinecarboxamide		InChI=1S/C20H21ClN6O4S/c1-31-19-12-16(4-7-18(19)27-13-22-24-25-27)23-20(28)14-8-10-26(11-9-14)32(29,30)17-5-2-15(21)3-6-17/h2-7,12-14H,8-11H2,1H3,(H,23,28)	C20H21ClN6O4S	QDIPDVLYDAZMQE-UHFFFAOYSA-N	476.938	COC1=C(C=CC(=C1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)Cl)N4C=NN=N4				lincs	LSM-20637;	;formula	C20H21ClN6O4S
chebi:127697				(6R,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C28H31N3O3/c32-19-25-28(22-13-11-21(12-14-22)9-5-8-20-6-1-2-7-20)24-17-30(18-27(34)31(24)25)26(33)16-23-10-3-4-15-29-23/h3-4,10-15,20,24-25,28,32H,1-2,6-8,16-19H2/t24-,25-,28-/m0/s1	NAUONXSUQMPPJH-VBOOUTDYSA-N	C28H31N3O3	C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CC=CC=N5	457.565				lincs	LSM-39254;	;formula	C28H31N3O3
chebi:62098				N(4)-\{alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc\}-Asn		N(4)-{alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc}-Asn	UQEBOUGFBLKBSF-MFKWYPGSSA-N	TriMan	1024.92480	alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-N-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine	alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->4)-2-acetamido-N-L-beta-aspartyl-2-deoxy-beta-D-glucosylamine	Manalpha1-3(Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta1-Asn	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O	(GlcNAc)2 (Man)3 (Asn)1	C38H64N4O28	InChI=1S/C38H64N4O28/c1-9(47)40-18-23(53)30(14(6-45)63-33(18)42-17(49)3-11(39)34(60)61)68-35-19(41-10(2)48)24(54)31(15(7-46)66-35)69-38-29(59)32(70-37-28(58)26(56)21(51)13(5-44)65-37)22(52)16(67-38)8-62-36-27(57)25(55)20(50)12(4-43)64-36/h11-16,18-33,35-38,43-46,50-59H,3-8,39H2,1-2H3,(H,40,47)(H,41,48)(H,42,49)(H,60,61)/t11-,12+,13+,14+,15+,16+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+,31+,32-,33+,35-,36-,37+,38-/m0/s1		chebi:21836		kegg	G10652;	;reaxys	5229594;	;formula	C38H64N4O28;	;pmid	19545571
chebi:71357				beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb	GJEPDYXUPJTULH-ZPYAIDHRSA-N	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	C36H61N3O26	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O	beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc	N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-2-acetamido-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	InChI=1S/C36H61N3O26/c1-9(45)37-17-24(52)28(15(7-43)57-32(17)56)62-35-27(55)31(22(50)14(6-42)59-35)65-34-19(39-11(3)47)25(53)29(16(8-44)61-34)63-36-26(54)30(21(49)13(5-41)60-36)64-33-18(38-10(2)46)23(51)20(48)12(4-40)58-33/h12-36,40-44,48-56H,4-8H2,1-3H3,(H,37,45)(H,38,46)(H,39,47)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25-,26-,27-,28-,29-,30+,31+,32-,33+,34+,35+,36+/m1/s1	GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta	951.87400				pmid	19443021	25568069;	;formula	C36H61N3O26
chebi:721				11-O-Demethylpradimicinone I		C27H21NO11	11-O-Demethylpradimicinone I	CC(NC(=O)c1c(C)cc2[C@H](O)[C@@H](O)c3cc4C(=O)c5c(O)cc(O)cc5C(=O)c4c(O)c3-c2c1O)C(O)=O	535.457	IJJFUQHXTUKIGS-KADLPKKJSA-N	InChI=1S/C27H21NO11/c1-7-3-10-17(24(35)15(7)26(37)28-8(2)27(38)39)18-12(23(34)22(10)33)6-13-19(25(18)36)21(32)11-4-9(29)5-14(30)16(11)20(13)31/h3-6,8,22-23,29-30,33-36H,1-2H3,(H,28,37)(H,38,39)/t8?,22-,23-/m0/s1		chebi:25830		kegg	C06776;	;formula	C27H21NO11
chebi:57390				phenylacetyl-CoA(4-)		phenylacetyl-CoA	ZIGIFDRJFZYEEQ-CECATXLMSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(phenylacetyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}	InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t18-,22-,23-,24+,28-/m1/s1	881.63500	C29H38N7O17P3S	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccccc1		chebi:58342		formula	C29H38N7O17P3S
chebi:125282				(3S,4S)-N-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-oxo-3H-isoquinoline-4-carboxamide		C37H40IN3O4	InChI=1S/C37H40IN3O4/c1-40(2)22-10-21-39-36(44)37(23-28-11-4-8-15-32(28)38)31-14-7-6-13-30(31)35(43)41(24-29-12-5-9-16-33(29)45-3)34(37)27-19-17-26(25-42)18-20-27/h4-9,11-20,34,42H,10,21-25H2,1-3H3,(H,39,44)/t34-,37-/m0/s1	CN(C)CCCNC(=O)[C@@]1([C@@H](N(C(=O)C2=CC=CC=C21)CC3=CC=CC=C3OC)C4=CC=C(C=C4)CO)CC5=CC=CC=C5I	CLQKVWHPBZCCFN-UNVMMQEESA-N	717.637				lincs	LSM-36753;	;formula	C37H40IN3O4
chebi:126407				N'-(2-aminophenyl)-N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	673.800	InChI=1S/C37H47N5O7/c1-24-19-42(25(2)22-43)37(46)28-18-27(39-35(44)11-5-4-6-12-36(45)40-30-10-8-7-9-29(30)38)14-16-31(28)49-34(24)21-41(3)20-26-13-15-32-33(17-26)48-23-47-32/h7-10,13-18,24-25,34,43H,4-6,11-12,19-23,38H2,1-3H3,(H,39,44)(H,40,45)/t24-,25+,34+/m0/s1	ZTQXGGITVIKSRM-VIPXIGFPSA-N	C37H47N5O7				lincs	LSM-37972;	;formula	C37H47N5O7
chebi:34228				2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene		BYHFLDCNLZPMDY-PXAOEZFJSA-N	N[C@@H](CCC(=O)N[C@@H](CSC1C(O)C=CC=C1Br)C(=O)NCC(O)=O)C(O)=O	C16H22BrN3O7S	480.332	InChI=1S/C16H22BrN3O7S/c17-8-2-1-3-11(21)14(8)28-7-10(15(25)19-6-13(23)24)20-12(22)5-4-9(18)16(26)27/h1-3,9-11,14,21H,4-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t9-,10-,11?,14?/m0/s1	2,3-Dihydro-2-S-glutathionyl-3-hydroxy bromobenzene		chebi:16670		kegg	C14848;	;formula	C16H22BrN3O7S
chebi:91945				LSM-1888		CCOC(=O)C1=C(NC2=C1C3=C(C=C2)OC4C5=C(CCN4C3)C=C(C=C5)OC)C	VDDUJINYXKGZLV-UHFFFAOYSA-N	C23H24N2O4	InChI=1S/C23H24N2O4/c1-4-28-23(26)20-13(2)24-18-7-8-19-17(21(18)20)12-25-10-9-14-11-15(27-3)5-6-16(14)22(25)29-19/h5-8,11,22,24H,4,9-10,12H2,1-3H3	392.449		chebi:46867		lincs	LSM-1888;	;formula	C23H24N2O4
chebi:81481				11beta,17beta-Dihydroxy-4-androsten-3-one		C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O	YQDZGFAYWGWSJK-SLMGBJJTSA-N	C19H28O3	InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15-,16-,17+,18-,19-/m0/s1	11beta-Hydroxytestosterone	304.42380				cas	1816-85-9;	;kegg	C18075;	;formula	C19H28O3
chebi:65934				furowanin B		CC(C)=CCc1c(O)c2c(occ(-c3ccc(O)c(O)c3)c2=O)c2CC(Oc12)C(C)(C)O	YOKJEIDBLPWOSL-UHFFFAOYSA-N	InChI=1S/C25H26O7/c1-12(2)5-7-14-21(28)20-22(29)16(13-6-8-17(26)18(27)9-13)11-31-24(20)15-10-19(25(3,4)30)32-23(14)15/h5-6,8-9,11,19,26-28,30H,7,10H2,1-4H3	3-(3,4-dihydroxyphenyl)-5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-en-1-yl)-8,9-dihydro-4H-furo[2,3-h]chromen-4-one	C25H26O7	438.46970		chebi:26878	chebi:38755		reaxys	18586899;	;formula	C25H26O7;	;pmid	16441086
chebi:63765				1-alpha-D-galactosyl-2-oleoyl-3-palmitoyl-sn-glycerol		757.08930	CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1-O-(alpha-D-galactosyl)-2-O-oleoyl-3-O-palmitoyl-sn-glycerol	GJPFUHJUTMNEJR-CLELBICESA-N	1-O-alpha-D-Galp-2-O-Ole-3-O-Pal-sn-GRO	2-oleoyl-3-hexadecanoyl-1-alpha-D-galactosyl-sn-glycerol	C43H80O10	1-alpha-D-galactosyl-2-oleoyl-3-hexadecanoyl-sn-glycerol	1-O-(alpha-D-galactopyranosyl)-2-O-oleoyl-3-O-palmitoyl-sn-glycerol	2-oleoyl-3-palmitoyl-1-alpha-D-galactosyl-sn-glycerol	InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3/b18-17-/t36-,37+,40-,41-,42+,43-/m0/s1		chebi:63763		reaxys	21669292;	;formula	C43H80O10
chebi:97531				3-(2-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]urea		495.609	InChI=1S/C24H34FN3O5S/c1-17-10-12-20(13-11-17)34(31,32)27(4)15-23(33-5)18(2)14-28(19(3)16-29)24(30)26-22-9-7-6-8-21(22)25/h6-13,18-19,23,29H,14-16H2,1-5H3,(H,26,30)/t18-,19-,23-/m0/s1	IMMALVOVYMCCKV-YDHSSHFGSA-N	CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@@H]([C@@H](C)CN([C@@H](C)CO)C(=O)NC2=CC=CC=C2F)OC	C24H34FN3O5S		chebi:35358		lincs	LSM-8910;	;formula	C24H34FN3O5S
chebi:131525				poly[(R)-3-hydroxybutyrate]		poly[(3R)-hydroxybutyrate]	(C4H6O2)n	0.0	poly{oxy[(1R)-1-methyl-3-oxopropane-1,3-diyl]}		chebi:53389		reaxys	8475548;	;formula	(C4H6O2)n
chebi:64336				5-carboxymethylaminomethyl-2-thiouridine		InChI=1S/C12H17N3O7S/c16-4-6-8(19)9(20)11(22-6)15-3-5(1-13-2-7(17)18)10(21)14-12(15)23/h3,6,8-9,11,13,16,19-20H,1-2,4H2,(H,17,18)(H,14,21,23)/t6-,8-,9-,11-/m1/s1	347.34400	5-(Carboxymethylaminomethyl)-2-thiouridine	VKLFQTYNHLDMDP-PNHWDRBUSA-N	N-{[4-oxo-1-(beta-D-ribofuranosyl)-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl]methyl}glycine	cmnm(5)s(2)u	C12H17N3O7S	2-thio-5-{[(carboxymethyl)amino]methyl}uridine	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(CNCC(O)=O)c(=O)[nH]c1=S		chebi:26978		cas	78173-95-2;	;pmid	22817898	7017599;	;formula	C12H17N3O7S;	;reaxys	4575275
chebi:116745				5-(2-ethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione		222.265	InChI=1S/C10H10N2O2S/c1-2-13-8-6-4-3-5-7(8)9-11-12-10(15)14-9/h3-6H,2H2,1H3,(H,12,15)	CCOC1=CC=CC=C1C2=NNC(=S)O2	VTXLLACKNPVAJW-UHFFFAOYSA-N	C10H10N2O2S		chebi:35618		lincs	LSM-28197;	;formula	C10H10N2O2S
chebi:132006				CE(20:4)		C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(=O)*)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C	673.107	C47H76O2		chebi:17002		formula	C47H76O2
chebi:97150				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3	VPVAZUBGKWFEKV-HOIFWPIMSA-N	491.606	C23H33N5O5S	InChI=1S/C23H33N5O5S/c1-16-11-28(12-18-9-24-15-25-10-18)17(2)14-33-21-7-6-19(26-34(5,30)31)8-20(21)23(29)27(3)13-22(16)32-4/h6-10,15-17,22,26H,11-14H2,1-5H3/t16-,17-,22-/m0/s1		chebi:24995		lincs	LSM-8529;	;formula	C23H33N5O5S
chebi:102462				(2S,3S,3aR,9bR)-N-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-1-(5-pyrimidinylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C1CC1CNC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@@H]3N2CC5=CN=CN=C5)CO	C21H25N5O3	InChI=1S/C21H25N5O3/c27-11-16-15-10-25-17(2-1-3-18(25)28)19(15)26(9-14-6-22-12-23-7-14)20(16)21(29)24-8-13-4-5-13/h1-3,6-7,12-13,15-16,19-20,27H,4-5,8-11H2,(H,24,29)/t15-,16-,19+,20-/m0/s1	RTAKVDRHOCSOCY-FEHORTKBSA-N	395.456		chebi:22475		lincs	LSM-13813;	;formula	C21H25N5O3
chebi:69407				pestalamide B		AKUZFSWMFGYDBI-NSHDSACASA-N	(2S)-4-{[(6-benzyl-4-oxo-1,4-dihydropyridin-3-yl)carbonyl]amino}-2-methyl-4-oxobutanoic acid	InChI=1S/C18H18N2O5/c1-11(18(24)25)7-16(22)20-17(23)14-10-19-13(9-15(14)21)8-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-/m0/s1	C(C1=CC(C(=CN1)C(=O)NC(C[C@@H](C(O)=O)C)=O)=O)C=2C=CC=CC2	C18H18N2O5	342.347		chebi:35356	chebi:25384		pmid	21854017;	;formula	C18H18N2O5;	;reaxys	19412738
chebi:43144				L-gamma-glutamyl-S-[(2S,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-cysteinylglycine		463.54674	L-gamma-glutamyl-S-[(2R,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-cysteinylglycine	InChI=1S/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t11-,12-,13+,14-,17+/m0/s1	C19H33N3O8S	4-S-GLUTATHIONYL-5-PENTYL-TETRAHYDRO-FURAN-2-OL	ICRIFHIWWXQBPY-JEJJNBGPSA-N	[H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)O[H])C([H])([H])S[C@@]1([H])C([H])([H])[C@]([H])(O[H])O[C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]		chebi:32711		pdbechem	HAG;	;formula	C19H33N3O8S
chebi:35046				XE991		KHJFBUUFMUBONL-UHFFFAOYSA-N	InChI=1S/C26H20N2O/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25/h1-16H,17-18H2	O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc12	376.451	XE991	C26H20N2O				lincs	LSM-2949;	;kegg	C13779;	;formula	C26H20N2O
chebi:6805				methacycline		Methacyclinum	MHIGBKBJSQVXNH-IWVLMIASSA-N	6-Demethyl-6-deoxy-5-hydroxy-6-methylenetetracycline	C22H22N2O8	6-Methylene-5-hydroxytetracycline	(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide	6-Deoxy-6-demethyl-6-methylene-5-oxytetracycline	6-Methylene-5-oxytetracycline	metacyclinum	InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,22+/m1/s1	Rondomycin	metacycline	[H][C@@]12[C@@H](O)[C@]3([H])C(=C)c4cccc(O)c4C(=O)C3=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C	metaciclina	Methylenecycline	442.41870	6-Methyleneoxytetracycline	Tri-methacycline				wikipedia	Methacycline;	;kegg	D04972	C07654;	;formula	C22H22N2O8;	;patent	US2984686;	;cas	914-00-1;	;drugbank	DB00931;	;reaxys	2230316;	;pmid	1650428
chebi:110758				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		FSHTZNFJOZLSSX-SIFCLUCFSA-N	459.503	C22H32F3N3O4	InChI=1S/C22H32F3N3O4/c1-14-11-28(9-8-22(23,24)25)15(2)13-32-19-10-17(26-16(3)29)6-7-18(19)21(30)27(4)12-20(14)31-5/h6-7,10,14-15,20H,8-9,11-13H2,1-5H3,(H,26,29)/t14-,15+,20+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F		chebi:24995		lincs	LSM-22202;	;formula	C22H32F3N3O4
chebi:5312				gentamicin sulfate		Gentamicin C complex sulfate	C19H37N5O7R2.H2O4S	OS(O)(=O)=O.CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@@H](CC[C@H]3N)[C@@H]([*])N[*])[C@@H]2O)OC[C@]1(C)O	gentamicin sulfates	545.607	Gentamycin sulfate	Gentamicin sulfate				cas	1405-41-0;	;kegg	D01063	C11334;	;formula	C19H37N5O7R2.H2O4S
chebi:16546		chebi:45550	chebi:658	chebi:18986	chebi:11219	chebi:657	chebi:11218		1-O-sinapoyl-beta-D-glucose		1-O-Sinapoyl beta-D-glucoside	COc1cc(cc(OC)c1O)\\C=C\\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	386.35058	XRKBRPFTFKKHEF-DGDBGZAXSA-N	1-O-Sinapoyl-beta-D-glucose	(E)-(2S,3R,4S,5S,6R)-TETRAHYDRO-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2H-PYRAN-2-YL 3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)ACRYLATE	C17H22O10	(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl beta-D-glucopyranoside	InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1	1-O-sinapoyl-beta-D-glucose		chebi:51681	chebi:36087	chebi:24282		pdbechem	SGS;	;kegg	C01175;	;formula	C17H22O10;	;pmid	24241853	24271623;	;knapsack	C00013592;	;reaxys	4272186
chebi:85105				3-hydroxy-(9Z)-hexadecenoyl-L-carnitine		(3R)-3-{[(9Z)-3-hydroxyhexadec-9-enoyl]oxy}-4-(trimethylammonio)butanoate	InChI=1S/C23H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)17-23(28)29-21(18-22(26)27)19-24(2,3)4/h10-11,20-21,25H,5-9,12-19H2,1-4H3/b11-10-/t20?,21-/m1/s1	413.59120	CCCCCC\\C=C/CCCCCC(O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	XIOFWXBRLXTMQD-YVCFJIHASA-N	C23H43NO5		chebi:85456		hmdb	HMDB13333;	;formula	C23H43NO5
chebi:94335				(4R,4aS,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol		C21H27NO4	357.444	InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15?,16-,19?,20+,21-/m1/s1	C1CC(C1)CN2CC[C@]34C5C(CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)O	NETZHAKZCGBWSS-OCKIPSRKSA-N				lincs	LSM-4983;	;formula	C21H27NO4
chebi:126449				(8S,9S)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C25H37N5O5	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)[C@H](C)CO	InChI=1S/C25H37N5O5/c1-18-13-29(19(2)16-31)25(32)5-4-8-30-21(12-26-27-30)17-35-24(18)15-28(3)14-20-6-7-22-23(11-20)34-10-9-33-22/h6-7,11-12,18-19,24,31H,4-5,8-10,13-17H2,1-3H3/t18-,19+,24+/m0/s1	KKGFASYBCNAVFA-XLNZFTOWSA-N	487.593		chebi:24995		lincs	LSM-38013;	;formula	C25H37N5O5
chebi:34406				4-Heptyloxyphenol		CCCCCCCOc1ccc(O)cc1	4-Heptyloxyphenol	208.297	InChI=1S/C13H20O2/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3	p-n-Heptyloxyphenol	C13H20O2	HZBABTUFXQLADL-UHFFFAOYSA-N		chebi:35618		cas	13037-86-0;	;kegg	C14236;	;formula	C13H20O2
chebi:32983		chebi:7391	chebi:12644		N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl\}-L-asparagine		C60H100N6O42	1577.45124	InChI=1S/C60H100N6O42/c1-14-32(78)41(87)44(90)57(95-14)105-48-31(65-18(5)76)52(66-27(77)6-19(61)53(92)93)96-25(12-72)47(48)104-56-30(64-17(4)75)40(86)46(24(11-71)101-56)103-58-45(91)49(106-60-51(43(89)36(82)23(10-70)100-60)108-55-29(63-16(3)74)39(85)34(80)21(8-68)98-55)37(83)26(102-58)13-94-59-50(42(88)35(81)22(9-69)99-59)107-54-28(62-15(2)73)38(84)33(79)20(7-67)97-54/h14,19-26,28-52,54-60,67-72,78-91H,6-13,61H2,1-5H3,(H,62,73)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,92,93)/t14-,19-,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,49-,50-,51-,52+,54-,55-,56-,57-,58-,59-,60+/m0/s1	N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine	BHHWCYHEEOCEOF-YVCZJMBNSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](NC(=O)C[C@H](N)C(O)=O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O		chebi:21836		kegg	G00178;	;formula	C60H100N6O42
chebi:123270				1-[(4-methylphenyl)methyl]-2,4-dioxo-N-(phenylmethyl)-3-prop-2-enyl-7-quinazolinecarboxamide		InChI=1S/C27H25N3O3/c1-3-15-29-26(32)23-14-13-22(25(31)28-17-20-7-5-4-6-8-20)16-24(23)30(27(29)33)18-21-11-9-19(2)10-12-21/h3-14,16H,1,15,17-18H2,2H3,(H,28,31)	WPNKDUDJIYYWAC-UHFFFAOYSA-N	439.507	C27H25N3O3	CC1=CC=C(C=C1)CN2C3=C(C=CC(=C3)C(=O)NCC4=CC=CC=C4)C(=O)N(C2=O)CC=C				lincs	LSM-34712;	;formula	C27H25N3O3
chebi:73203				N-acylsphingosine 1-phosphoethanolamine zwitterion		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC([*])=O	C21H42N2O6PR	ceramide phosphoethanolamine zwitterion	N-acylsphing-4-enine 1-phosphoethanolamine	N-acylsphingosine 1-phosphoethanolamine zwitterion	N-acylsphing-4-enine 1-phosphoethanolamine zwitterion		chebi:73202		formula	C21H42N2O6PR
chebi:98378				LSM-9757		C30H36N2O4	488.619	InChI=1S/C30H36N2O4/c1-21-16-32(22(2)19-33)30(35)28-14-7-6-13-27(28)26-12-5-4-10-24(26)20-36-29(21)18-31(3)17-23-9-8-11-25(34)15-23/h4-15,21-22,29,33-34H,16-20H2,1-3H3/t21-,22-,29-/m1/s1	WRXJNAGTDQYTEO-IEOSBIPESA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC(=CC=C4)O)[C@H](C)CO				lincs	LSM-9757;	;formula	C30H36N2O4
chebi:109073				2-amino-4-(3-chlorophenyl)-6-(2-furanylmethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylic acid methyl ester		CC1=CC2=C(C(C(=C(O2)N)C(=O)OC)C3=CC(=CC=C3)Cl)C(=O)N1CC4=CC=CO4	426.850	InChI=1S/C22H19ClN2O5/c1-12-9-16-18(21(26)25(12)11-15-7-4-8-29-15)17(13-5-3-6-14(23)10-13)19(20(24)30-16)22(27)28-2/h3-10,17H,11,24H2,1-2H3	LEZQTDNNCYFIBU-UHFFFAOYSA-N	C22H19ClN2O5				lincs	LSM-20471;	;formula	C22H19ClN2O5
chebi:101217				2-cyclopropyl-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxanyl]acetamide		InChI=1S/C20H30N2O5S/c1-14-2-7-17(8-3-14)28(25,26)21-11-10-16-6-9-18(19(13-23)27-16)22-20(24)12-15-4-5-15/h2-3,7-8,15-16,18-19,21,23H,4-6,9-13H2,1H3,(H,22,24)/t16-,18+,19-/m0/s1	CC1=CC=C(C=C1)S(=O)(=O)NCC[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)CC3CC3	VPHPWASIVZFRRJ-UHOSZYNNSA-N	C20H30N2O5S	410.529				lincs	LSM-12586;	;formula	C20H30N2O5S
chebi:112615				1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@@H](C)CO	IQZUEXURVFCKFC-FIKGOQFSSA-N	526.553	InChI=1S/C24H33F3N6O4/c1-16-12-32(17(2)14-34)22(35)8-5-9-33-20(11-28-30-33)15-37-21(16)13-31(3)23(36)29-19-7-4-6-18(10-19)24(25,26)27/h4,6-7,10-11,16-17,21,34H,5,8-9,12-15H2,1-3H3,(H,29,36)/t16-,17-,21-/m0/s1	C24H33F3N6O4		chebi:24995		lincs	LSM-24025;	;formula	C24H33F3N6O4
chebi:28478		chebi:1169	chebi:19655		(2-hydroxyphenyl)acetic acid		InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)	2'-hydroxyphenylacetic acid	OC(=O)Cc1ccccc1O	(2-hydroxyphenyl)acetic acid	C8H8O3	CCVYRRGZDBSHFU-UHFFFAOYSA-N	152.14730	o-hydroxyphenylacetic acid	2-hydroxyphenylacetic acid	2-hydroxybenzeneacetic acid	(o-hydroxyphenyl)acetic acid		chebi:35868		pdbechem	OHP;	;kegg	C05852;	;hmdb	HMDB00669;	;formula	C8H8O3;	;cas	614-75-5;	;reaxys	908000;	;pmid	22770225	13658992
chebi:28294		chebi:10505	chebi:23538		dTDP-4-acetamido-4,6-dideoxy-D-glucose		C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O	InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13-,14+,15-,17?/m1/s1	thymidine 5'-{3-[4-acetamido-4,6-dideoxy-D-glucopyranosyl] dihydrogen diphosphate}	C18H29N3O15P2	YHXQWYBLXUELDA-KSGKDKBISA-N	589.38160				formula	C18H29N3O15P2
chebi:107805				4-[2-benzofuranyl(oxo)methyl]-1-[2-(4-morpholinyl)ethyl]-5-(3-pyridinyl)pyrrolidine-2,3-dione		InChI=1S/C24H23N3O5/c28-22(19-14-16-4-1-2-6-18(16)32-19)20-21(17-5-3-7-25-15-17)27(24(30)23(20)29)9-8-26-10-12-31-13-11-26/h1-7,14-15,20-21H,8-13H2	433.457	QWQKTOVSCAIBMY-UHFFFAOYSA-N	C1COCCN1CCN2C(C(C(=O)C2=O)C(=O)C3=CC4=CC=CC=C4O3)C5=CN=CC=C5	C24H23N3O5				lincs	LSM-19182;	;formula	C24H23N3O5
chebi:66326				20-hydroxytubocapsanolide A		5beta,6beta:16alpha,17alpha-diepoxy-4beta,20-dihydroxy-1-oxo-witha-2,24-dienolide	C28H36O7	(4beta,5beta,6beta,16alpha,17alpha)-17-{(1S)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-hydroxyethyl}-4-hydroxy-5,6:16,17-diepoxyandrost-2-en-1-one	CC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]21C	InChI=1S/C28H36O7/c1-13-10-20(33-23(31)14(13)2)26(5,32)28-22(35-28)12-17-15-11-21-27(34-21)19(30)7-6-18(29)25(27,4)16(15)8-9-24(17,28)3/h6-7,15-17,19-22,30,32H,8-12H2,1-5H3/t15-,16+,17+,19+,20-,21-,22-,24+,25+,26+,27-,28-/m1/s1	ONOYEGAYNUISOH-QTRSZHGFSA-N	484.58120		chebi:35681	chebi:32955	chebi:74716	chebi:18946	chebi:51689	chebi:26878		reaxys	11130281;	;formula	C28H36O7;	;pmid	17417907
chebi:58846				N,N-dihydroxydihomomethioninate		N,N-dihydroxy-6-(methylsulfanyl)norleucinate	CSCCCCC(N(O)O)C([O-])=O	2-(dihydroxyamino)-6-(methylsulfanyl)hexanoate	208.25500	QUWOJKUKIVDGKY-UHFFFAOYSA-M	InChI=1S/C7H15NO4S/c1-13-5-3-2-4-6(7(9)10)8(11)12/h6,11-12H,2-5H2,1H3,(H,9,10)/p-1	C7H14NO4S		chebi:59699		formula	C7H14NO4S
chebi:123315				N-[3-[3-(dimethylamino)propylamino]-1-[5-(3-nitrophenyl)-2-furanyl]-3-oxoprop-1-en-2-yl]benzamide		TWRPZXXICFBNEP-UHFFFAOYSA-N	InChI=1S/C25H26N4O5/c1-28(2)15-7-14-26-25(31)22(27-24(30)18-8-4-3-5-9-18)17-21-12-13-23(34-21)19-10-6-11-20(16-19)29(32)33/h3-6,8-13,16-17H,7,14-15H2,1-2H3,(H,26,31)(H,27,30)	462.499	CN(C)CCCNC(=O)C(=CC1=CC=C(O1)C2=CC(=CC=C2)[N+](=O)[O-])NC(=O)C3=CC=CC=C3	C25H26N4O5		chebi:16180		lincs	LSM-34758;	;formula	C25H26N4O5
chebi:115340				N-[(5S,6S,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C23H35N3O4/c1-15-11-26(12-18-6-7-18)16(2)14-30-21-10-19(24-17(3)27)8-9-20(21)23(28)25(4)13-22(15)29-5/h8-10,15-16,18,22H,6-7,11-14H2,1-5H3,(H,24,27)/t15-,16-,22+/m0/s1	C23H35N3O4	417.543	YNEIZQUEDXPWMX-PONJGIIJSA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CC3		chebi:24995		lincs	LSM-26797;	;formula	C23H35N3O4
chebi:40719		chebi:40711	chebi:36245		L-2-amino-4-methoxy-cis-but-3-enoic acid		InChI=1S/C5H9NO3/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/b3-2-/t4-/m0/s1	131.12990	HLOPMQJRUIOMJO-SWOZAWMQSA-N	C5H9N1O3	CO\\C=C/[C@H](N)C(O)=O	L-2-AMINO-4-METHOXY-CIS-BUT-3-ENOIC ACID	AMB	(2S,3Z)-2-amino-4-methoxybut-3-enoic acid				beilstein	4230380;	;drugbank	DB03611;	;formula	131.12990	C5H9N1O3
chebi:86655				homoveratric acid		3,4-Dimethoxybenzeneacetate	3,4-Dimethoxyphenylacetic acid	InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)	C10H12O4	2-(3,4-dimethoxyphenyl)ethanoic acid	(3,4-Dimethoxyphenyl)acetic acid	O(C=1C=C(CC(O)=O)C=CC1OC)C	2-(3,4-dimethoxyphenyl)acetic acid	Homoveratrate	WUAXWQRULBZETB-UHFFFAOYSA-N	196.073558864	3,4-Dimethoxybenzeneacetic acid	3,4-Dimethoxyphenylacetate	(3,4-Dimethoxyphenyl)acetate		chebi:25384		cas	93-40-3;	;hmdb	HMDB00434;	;pmid	7059639	588645	19812218	10834300	14311254;	;formula	C10H12O4
chebi:30832		chebi:22268	chebi:2489		adipic acid		adipic acid	INS No. 355	146.14120	InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)	E 355	adipinic acid	1,6-hexanedioic acid	E355	Adipinsaeure	1,4-butanedicarboxylic acid	C6H10O4	E-355	WNLRTRBMVRJNCN-UHFFFAOYSA-N	OC(=O)CCCCC(O)=O	hexanedioic acid	Adipic acid		chebi:28383		wikipedia	Adipic_acid;	;pdbechem	0L1;	;kegg	D08839	C06104;	;formula	C6H10O4;	;lipid_maps_instance	LMFA01170048;	;beilstein	1209788;	;metacyc	ADIPATE;	;knapsack	C00001178;	;reaxys	1209788;	;cas	124-04-9;	;hmdb	HMDB00448;	;gmelin	3166;	;pmid	24895214	22770225	24491734
chebi:30060				potassium hexacyanoferrate(3-)		MIMJFNVDBPUTPB-UHFFFAOYSA-N	red prussiate	InChI=1S/6CN.Fe.3K/c6*1-2;;;;/q;;;;;;-3;3*+1	potassium hexacyanidoferrate(3-)	329.24454	potassium hexacyanidoferrate(III)	K3[Fe(CN)6]	tripotassium hexacyanoferrate	[K+].[K+].[K+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N	potassium ferricyanide	Kaliumhexazyanoferrat(III)	rotes Blutlaugensalz	tripotassium hexacyanidoferrate	C6FeK3N6				cas	13746-66-2;	;gmelin	21683;	;formula	C6FeK3N6
chebi:57511				cephalosporin C(1-)		cephalosporin C	414.41000	(6R,7R)-3-[(acetyloxy)methyl]-7-{[(5R)-5-azaniumyl-5-carboxylatopentanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	C16H20N3O8S	cephalosporin C anion	InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/p-1/t9-,11-,14-/m1/s1	[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O	HOKIDJSKDBPKTQ-GLXFQSAKSA-M		chebi:52440		formula	C16H20N3O8S
chebi:90745				N-benzoyl-L-valylglycine 4-methoxy-2-naphthylamide		RZXFZRHUSPFGSJ-QHCPKHFHSA-N	N(CC(=O)NC=1C=C(C2=C(C1)C=CC=C2)OC)C([C@@H](NC(=O)C=3C=CC=CC3)C(C)C)=O	PhCO-L-Val-Gly 4-methoxy-2-naphthylamide	InChI=1S/C25H27N3O4/c1-16(2)23(28-24(30)17-9-5-4-6-10-17)25(31)26-15-22(29)27-19-13-18-11-7-8-12-20(18)21(14-19)32-3/h4-14,16,23H,15H2,1-3H3,(H,26,31)(H,27,29)(H,28,30)/t23-/m0/s1	C25H27N3O4	433.501	PhCO-Val-Gly 4-methoxy-2-naphthylamide	N-benzoyl-L-valyl-N-(4-methoxynaphthalen-2-yl)glycinamide	N-benzoylvalylglycine 4-methoxy-2-naphthylamide		chebi:46761	chebi:35618	chebi:22702		formula	C25H27N3O4
chebi:95131				3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one		270.367	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O	C18H22O2	InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3	DNXHEGUUPJUMQT-UHFFFAOYSA-N				lincs	LSM-6399;	;formula	C18H22O2
chebi:123477				2-[(2R,5R,6R)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		455.504	C24H29N3O6	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	InChI=1S/C24H29N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-7,10-11,15,18-19,22,28H,8-9,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18+,19+,22-/m0/s1	IDXOYAHYVHCYJQ-KBZIOIMTSA-N				lincs	LSM-34919;	;formula	C24H29N3O6
chebi:125694				4-(2-aminoethyl)-2-[2-(dimethylamino)ethoxy]phenol 5-(2-aminoethyl)-2-[2-(dimethylamino)ethoxy]phenol		C24H40N4O4	CN(C)CCOC1=C(C=C(C=C1)CCN)O.CN(C)CCOC1=C(C=CC(=C1)CCN)O	CMUKOSUBFJRTEO-UHFFFAOYSA-N	448.600	InChI=1S/2C12H20N2O2/c1-14(2)7-8-16-12-4-3-10(5-6-13)9-11(12)15;1-14(2)7-8-16-12-9-10(5-6-13)3-4-11(12)15/h2*3-4,9,15H,5-8,13H2,1-2H3		chebi:32877		lincs	LSM-37263;	;formula	C24H40N4O4
chebi:90588				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d20:1)		ganglioside GM3(d20:1)	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(d20:1)	alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylicosasphing-4-enine	970.085	C44H77N2O21R	alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylicosasphingosine	O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O		chebi:36544		formula	C44H77N2O21R
chebi:8851				Riccionidin A		Riccionidin A	285.229	C15H9O6	Oc1cc(O)c2c(c1)oc1cc3cc(O)c(O)cc3[o+]c21	MTJMCDKXNOATIZ-UHFFFAOYSA-O	InChI=1S/C15H8O6/c16-7-3-10(19)14-12(4-7)20-13-2-6-1-8(17)9(18)5-11(6)21-15(13)14/h1-5H,(H3-,16,17,18,19)/p+1				cas	155518-34-6;	;kegg	C08728;	;knapsack	C00002388;	;formula	C15H9O6
chebi:105648				(3,4-dimethylphenyl)-(4-phenyl-1-piperazinyl)methanone		InChI=1S/C19H22N2O/c1-15-8-9-17(14-16(15)2)19(22)21-12-10-20(11-13-21)18-6-4-3-5-7-18/h3-9,14H,10-13H2,1-2H3	C19H22N2O	FBQUKFJGZCFFHQ-UHFFFAOYSA-N	CC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C3=CC=CC=C3)C	294.391				lincs	LSM-17011;	;formula	C19H22N2O
chebi:99569				LSM-10948		MDNKBVDDURCBLA-ZMUKGBGYSA-N	C26H25FN2O5	464.486	InChI=1S/C26H25FN2O5/c1-34-17-7-4-6-15(11-17)18-9-10-21-24-23(26(32)33)19(14-30)22(13-29(21)25(18)31)28(24)12-16-5-2-3-8-20(16)27/h2-11,19,22-24,30H,12-14H2,1H3,(H,32,33)/t19-,22-,23+,24+/m0/s1	COC1=CC=CC(=C1)C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4CC5=CC=CC=C5F)CN3C2=O)CO)C(=O)O				lincs	LSM-10948;	;formula	C26H25FN2O5
chebi:96498				1-[[(2R,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		442.552	InChI=1S/C24H34N4O4/c1-15(2)26-24(31)27(5)13-21-16(3)12-28(17(4)14-29)23(30)20-10-19(9-8-18-6-7-18)11-25-22(20)32-21/h10-11,15-18,21,29H,6-7,12-14H2,1-5H3,(H,26,31)/t16-,17-,21+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CC3)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	MNKHAAOLWRLKCW-LZJOCLMNSA-N	C24H34N4O4		chebi:35618		lincs	LSM-7877;	;formula	C24H34N4O4
chebi:117129				3-(2,5-dimethoxyphenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-propenamide		BALWREPCBJFBMX-UHFFFAOYSA-N	C21H24N2O4	InChI=1S/C21H24N2O4/c1-15-5-8-17(9-6-15)22-20(24)14-23(2)21(25)12-7-16-13-18(26-3)10-11-19(16)27-4/h5-13H,14H2,1-4H3,(H,22,24)	CC1=CC=C(C=C1)NC(=O)CN(C)C(=O)C=CC2=C(C=CC(=C2)OC)OC	368.427				lincs	LSM-28578;	;formula	C21H24N2O4
chebi:129461				[(1R,2aS,8bS)-2-(3-pyridinylmethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol		InChI=1S/C17H19N3O/c21-11-16-17-13-5-1-2-6-14(13)19-9-15(17)20(16)10-12-4-3-7-18-8-12/h1-8,15-17,19,21H,9-11H2/t15-,16+,17+/m1/s1	281.353	YYSMFPMBCDAVOS-IKGGRYGDSA-N	C17H19N3O	C1[C@@H]2[C@@H]([C@@H](N2CC3=CN=CC=C3)CO)C4=CC=CC=C4N1				lincs	LSM-41012;	;formula	C17H19N3O
chebi:36577				tetrakis(thiocyanato)mercurate(2-)		[Hg(SCN)4](2-)	432.92376	tetrakis(thiocyanato-kappaS)mercurate(2-)	N#CS[Hg--](SC#N)(SC#N)SC#N	C4HgN4S4	tetrakis(thiocyanato)mercurate(II)	XSFOMMKLVUIBQB-UHFFFAOYSA-J	InChI=1S/4CHNS.Hg/c4*2-1-3;/h4*3H;/q;;;;+2/p-4				gmelin	165557;	;formula	C4HgN4S4;	;molbase	439
chebi:18853				1,1-dimethylhydrazine		InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3	N,N-Dimethylhydrazine	1,1-Dimethylhydrazin	CN(C)N	gem-Dimethylhydrazine	C2H8N2	unsymmetrical dimethylhydrazine	60.09830	1,1-dimethylhydrazine	RHUYHJGZWVXEHW-UHFFFAOYSA-N	Dimazine				wikipedia	Unsymmetrical_dimethylhydrazine;	;beilstein	605261;	;kegg	C19233;	;formula	C2H8N2;	;cas	57-14-7;	;pmid	13438582	5569836	20638496	17234248	15585150;	;reaxys	605261
chebi:13022				keto-D-sorbose		(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one	180.15588	BJHIKXHVCXFQLS-PYWDMBMJSA-N	OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO	C6H12O6	InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m1/s1	keto-D-sorbose		chebi:17317		cas	3615-56-3;	;beilstein	1724559;	;formula	C6H12O6
chebi:41342				1,3-bis-([3-(4-\{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl\}piperazin-1-yl)propylamino]carbonyloxy)-2-aminopropane		2-amino-3-[({3-[4-(3-{[(3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}phenyl)carbonyl]amino}propyl)piperazin-1-yl]propyl}carbamoyl)oxy]propyl {3-[4-(3-{[(3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}phenyl)carbonyl]amino}propyl)piperazin-1-yl]propyl}carbamate (non-preferred name)	1198.23390	1,3-BIS-([3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYL-AMINO]-CARBONYLOXY)-2-AMINO-PROPANE	C51H79N11O22	[H]OC([H])([H])[C@]1([H])O[C@]([H])(Oc2c([H])c(c([H])c(c2[H])[N+]([O-])=O)C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])N(C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)OC([H])([H])[C@@]([H])(N([H])[H])C([H])([H])OC(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])N(C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)c2c([H])c(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])c([H])c(c2[H])[N+]([O-])=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H]	InChI=1S/C51H79N11O22/c52-33(29-79-50(73)55-7-3-11-59-17-13-57(14-18-59)9-1-5-53-46(71)31-21-34(61(75)76)25-36(23-31)81-48-44(69)42(67)40(65)38(27-63)83-48)30-80-51(74)56-8-4-12-60-19-15-58(16-20-60)10-2-6-54-47(72)32-22-35(62(77)78)26-37(24-32)82-49-45(70)43(68)41(66)39(28-64)84-49/h21-26,33,38-45,48-49,63-70H,1-20,27-30,52H2,(H,53,71)(H,54,72)(H,55,73)(H,56,74)/t33-,38+,39-,40-,41+,42-,43+,44-,45-,48+,49+/m1/s1	RJLCAAJYVGPDFG-HCXAFDEDSA-N		chebi:23003		pdbechem	BV2;	;formula	C51H79N11O22
chebi:61868				3-O-(H2O3P)-beta-D-Glcp-(1->4)-[alpha-L-Rhap-(1->2)]-beta-D-Galp-(1->4)-beta-L-Rhap		3-O-phosphono-beta-D-glucosyl-(1->4)-[alpha-L-rhamnosyl-(1->2)]-beta-D-galactosyl-(1->4)-beta-L-mannose	C24H43O22P	714.55880	XVLCZNGPHDLPQN-KIFNXHISSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]3O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](C)O[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C24H43O22P/c1-5-9(27)11(29)14(32)22(40-5)45-20-15(33)18(44-23-16(34)19(46-47(36,37)38)10(28)7(3-25)41-23)8(4-26)42-24(20)43-17-6(2)39-21(35)13(31)12(17)30/h5-35H,3-4H2,1-2H3,(H2,36,37,38)/t5-,6-,7+,8+,9-,10+,11+,12-,13+,14+,15-,16+,17-,18-,19-,20+,21-,22-,23-,24-/m0/s1	3-P-beta-D-Glc-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Gal-(1->4)-beta-L-Rha	3-O-(H2O3P)-beta-D-Glc-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Gal-(1->4)-beta-L-Rha	3-O-phosphono-beta-D-glucopyranosyl-(1->4)-[alpha-L-rhamnopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-beta-L-mannopyranose	6-deoxy-alpha-L-mannopyranosyl-(1->2)-[3-O-phosphono-beta-D-glucopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-6-deoxy-beta-L-mannopyranose	3-P-beta-D-Glcp-(1->4)-[alpha-L-Rhap-(1->2)]-beta-D-Galp-(1->4)-beta-L-Rhap				pmid	7509318;	;formula	C24H43O22P
chebi:27807		chebi:21459	chebi:7079		N-((N-acetyl-D-glucosaminyl)2-(alpha-D-mannosyl)2-(N-acetyl-D-glucosaminyl)-beta-D-mannosyl-diacetylchitobiosyl)-L-asparagine		N-((N-acetyl-D-glucosaminyl)2-(alpha-D-mannosyl)2-(N-acetyl-D-glucosaminyl)-beta-D-mannosyl-diacetylchitobiosyl)-L-asparagine		chebi:21836		kegg	C06794;	;formula	
chebi:125998				(6R,7S,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C24H31N3O3	409.522	VNKVSVFDGMBXSL-FUDKSRODSA-N	InChI=1S/C24H31N3O3/c1-16(2)7-8-17-9-11-18(12-10-17)23-20-13-26(14-22(29)27(20)21(23)15-28)24(30)25-19-5-3-4-6-19/h9-12,16,19-21,23,28H,3-6,13-15H2,1-2H3,(H,25,30)/t20-,21-,23-/m0/s1	CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4CCCC4				lincs	LSM-37565;	;formula	C24H31N3O3
chebi:101119				2-[(1R,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		540.605	SUQCIPRCFCPKOO-WIHQZPQOSA-N	C28H29FN2O6S	InChI=1S/C28H29FN2O6S/c1-17(18-5-3-2-4-6-18)30-27(33)15-21-14-24-23-13-20(9-12-25(23)37-28(24)26(16-32)36-21)31-38(34,35)22-10-7-19(29)8-11-22/h2-13,17,21,24,26,28,31-32H,14-16H2,1H3,(H,30,33)/t17-,21-,24-,26+,28+/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F		chebi:35358		lincs	LSM-12488;	;formula	C28H29FN2O6S
chebi:111264				5-methyl-N-(5-methyl-2-phenyl-3-pyrazolyl)-3-isoxazolecarboxamide		InChI=1S/C15H14N4O2/c1-10-8-14(16-15(20)13-9-11(2)21-18-13)19(17-10)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,16,20)	C15H14N4O2	282.298	BWDWMLAVEJYMCR-UHFFFAOYSA-N	CC1=CC(=NO1)C(=O)NC2=CC(=NN2C3=CC=CC=C3)C				lincs	LSM-22720;	;formula	C15H14N4O2
chebi:112666				N-[4-(4-morpholinyl)phenyl]-2-pyridin-4-yl-4-quinolinecarboxamide		410.469	C25H22N4O2	XJUNZAIMQIPYHL-UHFFFAOYSA-N	C1COCCN1C2=CC=C(C=C2)NC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=NC=C5	InChI=1S/C25H22N4O2/c30-25(27-19-5-7-20(8-6-19)29-13-15-31-16-14-29)22-17-24(18-9-11-26-12-10-18)28-23-4-2-1-3-21(22)23/h1-12,17H,13-16H2,(H,27,30)				lincs	LSM-24076;	;formula	C25H22N4O2
chebi:5170				Fraxin		InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12-,13-,16+/m1/s1	CRSFLLTWRCYNNX-YJDQBUFVSA-N	370.309	Fraxin	C16H18O10	COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1O				cas	524-30-1;	;kegg	C09266;	;knapsack	C00002474;	;formula	C16H18O10
chebi:85576				3,4,17-trihydroxy-9,10-seconandrost-1,3,5(10)-triene-9-one		Cc1ccc(O)c(O)c1CCC1[C@@H]2CCC(O)[C@@]2(C)CCC1=O	3,4,17-THSA	3,4,17-trihydroxy-9,10-seconandrost-1,3,5(10)-triene-9-one	XRMKFJVUFYGENU-AYSYYIBYSA-N	C19H26O4	318.40730	(8xi)-3,4,17-trihydroxy-9,10-secoandrosta-1,3,5(10)-trien-9-one	InChI=1S/C19H26O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,17,21-23H,4-6,8-10H2,1-2H3/t13?,14-,17?,19-/m0/s1		chebi:3992		formula	C19H26O4
chebi:90792				3-(1-hydroxyethyl)chlorophyllide a(2-)		{3-[(3S,4S)-14-ethyl-9-(1-hydroxyethyl)-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(4-)}magnesate(2-)	3-hydroxyethylchlorophyllide a(2-)	NVCVIPRLIABPAM-TTWAWOKTSA-K	C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)C(=C4C)CC)C(=C2C)C(O)C	InChI=1S/C35H37N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-13,15,18,20,40H,8-10H2,1-7H3,(H3,36,37,38,39,41,42,43);/q-1;+2/p-3/t15-,18?,20-;/m0./s1	C35H34MgN4O6	630.974	3-devinyl-3-(1-hydroxyethyl)chlorophyllide a		chebi:35757		metacyc	CPD-9064;	;formula	C35H34MgN4O6;	;pmid	26088139
chebi:17468		chebi:12735	chebi:22016		(4-bromophenylsulfanyl)pyruvate		274.11214	QJDFZNIKGFGPCR-UHFFFAOYSA-M	C9H6BrO3S	3-[(4-bromophenyl)sulfanyl]-2-oxopropanoate	S-(4-Bromophenyl)-mercaptopyruvate	InChI=1S/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)/p-1	[O-]C(=O)C(=O)CSc1ccc(Br)cc1	S-(4-bromophenyl)sulfanylpyruvate		chebi:35179		kegg	C04264;	;formula	C9H6BrO3S
chebi:50557				diaquaoxonium		InChI=1S/H7O3/c1-4-3-5-2/h3H,1-2H2/q+1	diaquaoxonium	H7O3	[OH2+][H-][OH+][H-][OH2+]	55.05380	UCRQMEINLDAQHI-UHFFFAOYSA-N				cas	23108-28-3;	;gmelin	1838;	;formula	H7O3
chebi:16151		chebi:4560	chebi:23737	chebi:14147		3,4-dihydrocoumarin		melilotol	oxochroman	melilotic acid lactone	melilotin	2-hydroxydihydrocinnamic acid lactone	3,4-dihydrocoumarin	o-hydroxyhydrocinnamic acid delta-lactone	chroman-2-one	C9H8O2	melilotic lactone	148.15860	O=C1CCc2ccccc2O1	hydrocoumarin	2-chromanone	InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2	3,4-dihydro-2H-1-benzopyran-2-one	3,4-Dihydrocoumarin	benzodihydropyrone	3,4-dihydro-2H-chromen-2-one	1,2-benzodihydropyrone	o-hydroxydihydrocinnamic acid lactone	Dihydrocoumarin	VMUXSMXIQBNMGZ-UHFFFAOYSA-N		chebi:38763		pmid	16769080	16362078	12616288;	;beilstein	4584;	;kegg	C02274;	;hmdb	HMDB36626;	;gmelin	874678;	;formula	C9H8O2;	;um-bbd_compid	c0397;	;cas	119-84-6;	;reaxys	4584;	;metacyc	DIHYDROCOUMARIN
chebi:6889				methylprednisolone acetate		C24H32O6	11beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-acetate	M-Predrol	6alpha-Methylprednisolone acetate	Depo-medrol	Methylprednisolone 21-acetate	PLBHSZGDDKCEHR-LFYFAGGJSA-N	InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1	6alpha-Methylprednisolone 21-acetate	Depo-Methylprednisolone acetate	Methylprednisolone acetate	416.50730	C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(C)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	(6alpha,11beta)-11,17-dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate		chebi:36885	chebi:77166	chebi:47622		beilstein	3176535;	;cas	53-36-1;	;kegg	D00979	C08179;	;formula	C24H32O6
chebi:100798				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-(4-oxazolylmethyl)-2-[oxo(1-piperidinyl)methyl]-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		InChI=1S/C26H29N5O4/c32-14-21-20-13-30-22(5-4-19(25(30)33)17-6-8-27-9-7-17)23(20)31(12-18-15-35-16-28-18)24(21)26(34)29-10-2-1-3-11-29/h4-9,15-16,20-21,23-24,32H,1-3,10-14H2/t20-,21-,23+,24-/m1/s1	KRPKJWJGWXBFEA-CJTFWIGWSA-N	C1CCN(CC1)C(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CC=NC=C5)[C@H]3N2CC6=COC=N6)CO	C26H29N5O4	475.541				lincs	LSM-12172;	;formula	C26H29N5O4
chebi:104256				1-[(4S,7S,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4	526.601	UCDDDGMWGBQWAH-RPPIVITFSA-N	C28H35FN4O5	InChI=1S/C28H35FN4O5/c1-17-14-33(26(34)19-8-9-19)18(2)16-38-24-11-10-22(13-23(24)27(35)32(3)15-25(17)37-4)31-28(36)30-21-7-5-6-20(29)12-21/h5-7,10-13,17-19,25H,8-9,14-16H2,1-4H3,(H2,30,31,36)/t17-,18-,25-/m0/s1		chebi:24995		lincs	LSM-15621;	;formula	C28H35FN4O5
chebi:105517				2-acetamido-2-(hydroxymethyl)propanedioic acid diethyl ester		InChI=1S/C10H17NO6/c1-4-16-8(14)10(6-12,11-7(3)13)9(15)17-5-2/h12H,4-6H2,1-3H3,(H,11,13)	247.245	CCOC(=O)C(CO)(C(=O)OCC)NC(=O)C	ZJJNFDMJQOSWEJ-UHFFFAOYSA-N	C10H17NO6		chebi:51569		lincs	LSM-16880;	;formula	C10H17NO6
chebi:76436				(2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA(4-)		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C55H88N7O17P3S	1244.31000	(2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-coenzyme A(4-)	(2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA	2trans,19cis,22cis,25cis,28cis-tetratriacontapentaenoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,19Z,22Z,25Z,28Z)-tetratriaconta-2,19,22,25,28-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	XBHYONKUMYHCHT-QWCIKKMASA-J	InChI=1S/C55H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h8-9,11-12,14-15,17-18,34-35,42-44,48-50,54,65-66H,4-7,10,13,16,19-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-4/b9-8-,12-11-,15-14-,18-17-,35-34+/t44-,48-,49-,50+,54-/m1/s1		chebi:58856		formula	C55H88N7O17P3S
chebi:95920				N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		538.683	InChI=1S/C24H34N4O6S2/c1-17(2)7-8-20-9-10-23-21(11-20)34-22(18(3)12-28(19(4)15-29)35(23,30)31)13-27(6)36(32,33)24-14-26(5)16-25-24/h9-11,14,16-19,22,29H,12-13,15H2,1-6H3/t18-,19-,22-/m0/s1	C24H34N4O6S2	MFJAJISBYJYJML-IPJJNNNSSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO		chebi:35618		lincs	LSM-7299;	;formula	C24H34N4O6S2
chebi:117389				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		C24H35N3O6	InChI=1S/C24H35N3O6/c1-31-15-23(30)26-16-5-6-20-18(11-16)19-12-17(32-21(14-28)24(19)33-20)13-22(29)25-7-10-27-8-3-2-4-9-27/h5-6,11,17,19,21,24,28H,2-4,7-10,12-15H2,1H3,(H,25,29)(H,26,30)/t17-,19-,21-,24+/m0/s1	NDUFHUOGHUIKBH-JBIZMDSKSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCCN4CCCCC4	461.552				lincs	LSM-28838;	;formula	C24H35N3O6
chebi:85952				N-acyl-(4E,8Z)-sphinga-4,8-dienine		(4E,8Z)-sphinga-4,8-dienine ceramide	C19H34NO3R	CCCCCCCCC\\C=C/CC\\C=C\\[C@@H](O)[C@H](CO)NC([*])=O	(4E,8Z)-4-sphinga-4,8-dienine ceramide		chebi:17761		formula	C19H34NO3R
chebi:76598				2-chloro-1,4-phenylenediamine		2-Chloro-p-phenylenediamine	142.58600	Nc1ccc(N)c(Cl)c1	C6H7ClN2	InChI=1S/C6H7ClN2/c7-5-3-4(8)1-2-6(5)9/h1-3H,8-9H2	2-Chloro-1,4-benzenediamine	2-Chloro-1,4-diaminobenzene	1,4-Diamino-2-chlorobenzene	2-chlorobenzene-1,4-diamine	2-Chloro-4-phenylenediamine	MGLZGLAFFOMWPB-UHFFFAOYSA-N	o-Chloro-p-phenylenediamine	3-Chloro-4-aminoaniline				cas	615-66-7;	;pmid	11683837	18058049	7273282	6538164;	;formula	C6H7ClN2;	;reaxys	2802557
chebi:125256				N-(4-phenoxyphenyl)carbamic acid [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[oxo-(2-phenylanilino)methoxy]-3-oxanyl] ester		CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)NC2=CC=C(C=C2)OC3=CC=CC=C3)OC(=O)NC4=CC=CC=C4C5=CC=CC=C5)OC(=O)NC6=CC=CC=C6C7=CC=CC=C7	InChI=1S/C46H41N3O10/c1-54-43-42(59-46(53)49-38-24-14-12-22-36(38)31-17-7-3-8-18-31)41(58-45(52)48-37-23-13-11-21-35(37)30-15-5-2-6-16-30)40(39(29-50)56-43)57-44(51)47-32-25-27-34(28-26-32)55-33-19-9-4-10-20-33/h2-28,39-43,50H,29H2,1H3,(H,47,51)(H,48,52)(H,49,53)/t39-,40-,41+,42-,43+/m1/s1	C46H41N3O10	RVJRMPQLLBUGDF-MHUNNFNASA-N	795.834		chebi:35618		lincs	LSM-36726;	;formula	C46H41N3O10
chebi:65102				3-hydroxy fatty acyl-CoA(4-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)[*]	3-hydroxy fatty acyl-coenzyme A(4-)	C24H35N7O18P3SR	3-hydroxy fatty acyl-CoA		chebi:77636		formula	C24H35N7O18P3SR
chebi:42639		chebi:18871	chebi:42636		gamma-butyrolactone		1,4-Butanolide	Butyrolactone	GAMMA-BUTYROLACTONE	4-Butyrolactone	C4H6O2	tetrahydrofuran-2-one	dihydro-2(3H)-furanone	InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2	gamma-hydroxybutyric acid lactone	gamma-butyrolactone	1,4-Lactone	86.08920	4-Deoxytetronic acid	YEJRWHAVMIAJKC-UHFFFAOYSA-N	gamma-butanolactone	dihydrofuran-2(3H)-one	gamma-hydroxybutyrolactone	1,2-butanolide	4-Hydroxybutyric acid lactone	O=C1CCCO1		chebi:22950		wikipedia	Gamma-Butyrolactone;	;um-bbd_compid	c0033;	;pdbechem	GBL;	;kegg	C01770;	;hmdb	HMDB00549;	;formula	C4H6O2	86.08920;	;cas	96-48-0;	;drugbank	DB04699;	;pmid	23245230	12429914	24500753;	;reaxys	105248
chebi:60856				(1S,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid		155.15130	N[C@H]1[C@H](C=CCC1=O)C(O)=O	C7H9NO3	InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6-/m0/s1	AQGCSVBPRRQXIN-NJGYIYPDSA-N		chebi:60854		formula	C7H9NO3
chebi:116169				4-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)-4H-pyridine-3,5-dicarboxylic acid dimethyl ester		C20H19NO5S	SFTXZAQSIAHULA-UHFFFAOYSA-N	385.435	InChI=1S/C20H19NO5S/c1-25-19(23)16-11-21(10-15-7-4-8-27-15)12-17(20(24)26-2)18(16)13-5-3-6-14(22)9-13/h3-9,11-12,18,22H,10H2,1-2H3	COC(=O)C1=CN(C=C(C1C2=CC(=CC=C2)O)C(=O)OC)CC3=CC=CS3				lincs	LSM-27625;	;formula	C20H19NO5S
chebi:110641				N-[(5S,6S,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide		InChI=1S/C29H39N3O5/c1-19-15-32(16-21-9-10-21)20(2)18-37-26-14-23(30-28(33)22-7-6-8-24(13-22)35-4)11-12-25(26)29(34)31(3)17-27(19)36-5/h6-8,11-14,19-21,27H,9-10,15-18H2,1-5H3,(H,30,33)/t19-,20-,27+/m0/s1	C29H39N3O5	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4	509.638	MBZIAPCTYFYNLY-OWOAZTCBSA-N		chebi:24995		lincs	LSM-22086;	;formula	C29H39N3O5
chebi:47334				5-chloro-6-\{[(2Z)-2-iminopyrrolidin-1-yl]methyl\}uracil		5-chloro-6-{[(2Z)-2-iminopyrrolidin-1-yl]methyl}pyrimidine-2,4(1H,3H)-dione	QQHMKNYGKVVGCZ-WDZFZDKYSA-N	C9H11ClN4O2	[H]\\N=C1/N(C([H])([H])c2n([H])c(=O)n([H])c(=O)c2Cl)C([H])([H])C([H])([H])C1([H])[H]	5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL	InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)/b11-6-	242.66210				pdbechem	CMU;	;formula	C9H11ClN4O2
chebi:91792				4-[2-(3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl]piperidine-2,6-dione		YPHMISFOHDHNIV-UHFFFAOYSA-N	CC1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)O)C	281.348	C15H23NO4	InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)				lincs	LSM-1687;	;formula	C15H23NO4
chebi:35001				Testosterone isocaproate		InChI=1S/C25H38O3/c1-16(2)5-10-23(27)28-22-9-8-20-19-7-6-17-15-18(26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15-16,19-22H,5-14H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1	CC(C)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	C25H38O3	386.568	17beta-Hydroxyandrost-4-ene-3-one 4-methylvalerate	PPYHLSBUTAPNGT-BKWLFHPQSA-N	Testosterone isocaproate				cas	15262-86-9;	;kegg	C14663;	;formula	C25H38O3
chebi:28315		chebi:2603	chebi:22360		alloxanthine		InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)	152.11090	C5H4N4O2	Oxypurinol	HXNFUBHNUDHIGC-UHFFFAOYSA-N	1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione	Oxipurinol	Alloxanthine	Oxoallopurinol	O=c1[nH]c2[nH]ncc2c(=O)[nH]1				wikipedia	Oxypurinol;	;cas	2465-59-0;	;kegg	C07599	D02365;	;hmdb	HMDB00786;	;formula	C5H4N4O2;	;beilstein	139956;	;pmid	24184830	24591375	18484017	23751350;	;reaxys	139956
chebi:129160				N-[[(4R,5S)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide		GJXITPCKIIOKJV-BVFVYWQFSA-N	C28H35FN2O5S	530.653	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	InChI=1S/C28H35FN2O5S/c1-19-16-31(20(2)18-32)37(34,35)27-14-11-23(21-7-5-4-6-8-21)15-25(27)36-26(19)17-30(3)28(33)22-9-12-24(29)13-10-22/h7,9-15,19-20,26,32H,4-6,8,16-18H2,1-3H3/t19-,20+,26-/m1/s1				lincs	LSM-40711;	;formula	C28H35FN2O5S
chebi:40388				9-\{2-deoxy-5-O-hydroxyphosphonoyl-beta-D-ribofuranosyl\}-9H-purin-2-amine		315.22262	XHZLYOLDUZBSPU-XLPZGREQSA-N	InChI=1S/C10H14N5O5P/c11-10-12-2-5-9(14-10)15(4-13-5)8-1-6(16)7(20-8)3-19-21(17)18/h2,4,6-8,16,21H,1,3H2,(H,17,18)(H2,11,12,14)/t6-,7+,8+/m0/s1	C10H14N5O5P	9-{2-deoxy-5-O-[(S)-hydroxy(oxido)phosphanyl]-beta-D-erythro-pentofuranosyl}-9H-purin-2-amine	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])O[P@@]([H])(=O)O[H])n1c([H])nc2c([H])nc(nc12)N([H])[H]	9-{2-deoxy-5-O-[hydroxy(oxido)phosphino]-beta-L-erythro-pentofuranosyl}-9H-purin-2-amine				pdbechem	A1P;	;formula	C10H14N5O5P
chebi:91504				2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-[(4-nitrophenyl)methyl] ester		522.549	CCOC(=O)C1=C(NC(=C(C1C#CC2=CC=CC=C2)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4)C	QFLOJAMZLQXHFS-UHFFFAOYSA-N	InChI=1S/C31H26N2O6/c1-3-38-30(34)27-21(2)32-29(24-12-8-5-9-13-24)28(26(27)19-16-22-10-6-4-7-11-22)31(35)39-20-23-14-17-25(18-15-23)33(36)37/h4-15,17-18,26,32H,3,20H2,1-2H3	C31H26N2O6		chebi:36087		lincs	LSM-1279;	;formula	C31H26N2O6
chebi:118236				2-[(2S,5S,6S)-5-[[(2-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(phenylmethyl)acetamide		SDPGYCOKVZGVFV-FFZOFVMBSA-N	InChI=1S/C22H26FN3O4/c23-17-8-4-5-9-18(17)25-22(29)26-19-11-10-16(30-20(19)14-27)12-21(28)24-13-15-6-2-1-3-7-15/h1-9,16,19-20,27H,10-14H2,(H,24,28)(H2,25,26,29)/t16-,19-,20+/m0/s1	415.459	C1C[C@@H]([C@H](O[C@@H]1CC(=O)NCC2=CC=CC=C2)CO)NC(=O)NC3=CC=CC=C3F	C22H26FN3O4				lincs	LSM-29685;	;formula	C22H26FN3O4
chebi:127203				[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-(3-pyridinyl)methanone		KAWIPUFCWVTOPB-ZWEKWIFMSA-N	C28H31N3O3	InChI=1S/C28H31N3O3/c1-34-26-9-3-2-8-23(26)20-10-12-21(13-11-20)27-24-18-30(28(33)22-7-6-14-29-17-22)15-4-5-16-31(24)25(27)19-32/h2-3,6-14,17,24-25,27,32H,4-5,15-16,18-19H2,1H3/t24-,25+,27+/m0/s1	COC1=CC=CC=C1C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5=CN=CC=C5	457.565				lincs	LSM-38763;	;formula	C28H31N3O3
chebi:16208		chebi:20104	chebi:14583	chebi:20103	chebi:6767	chebi:11847		3-mercaptopyruvic acid		OJOLFAIGOXZBCI-UHFFFAOYSA-N	OC(=O)C(=O)CS	3-Mercaptopyruvate	3-Mercaptopyruvic acid	Mercaptopyruvate	120.12806	InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)	3-mercapto-2-oxopropanoic acid	2-oxo-3-sulfanylpropanoic acid	C3H4O3S		chebi:35910	chebi:29256		wikipedia	3-Mercaptopyruvic_acid;	;beilstein	1747058;	;kegg	C00957;	;hmdb	HMDB01368;	;ecmdb	ECMDB01368;	;formula	C3H4O3S;	;cas	2464-23-5;	;reaxys	1747058;	;metacyc	3-MERCAPTO-PYRUVATE;	;knapsack	C00007464;	;pmid	7054184
chebi:125613				4-[[4-[nitroso(oxo)methyl]phenyl]hydrazo]benzoic acid		C1=CC(=CC=C1C(=O)N=O)NNC2=CC=C(C=C2)C(=O)O	C14H11N3O4	InChI=1S/C14H11N3O4/c18-13(17-21)9-1-5-11(6-2-9)15-16-12-7-3-10(4-8-12)14(19)20/h1-8,15-16H,(H,19,20)	OLITVJNRSVNKES-UHFFFAOYSA-N	285.255		chebi:22723		lincs	LSM-37164;	;formula	C14H11N3O4
chebi:9131				sexangularetin		AZFYHRHUTXBGJS-UHFFFAOYSA-N	3,5,7,4'-tetrahydroxy-8-methoxyflavone	C16H12O7	InChI=1S/C16H12O7/c1-22-15-10(19)6-9(18)11-12(20)13(21)14(23-16(11)15)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3	Herbacetin 8-methyl ether	3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-chromen-4-one	COc1c(O)cc(O)c2c1oc(-c1ccc(O)cc1)c(O)c2=O	316.26230	8-methoxykaempferol	3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxy-4H-1-benzopyran-4-one		chebi:25401	chebi:52267		kegg	C10185;	;cba	535845;	;formula	C16H12O7;	;lipid_maps_instance	LMPK12113150;	;cas	571-74-4;	;reaxys	324815;	;knapsack	C00001100;	;pmid	19683245	18635332
chebi:121222				N-cyclopentyl-2-[[2-[5-(4-fluorophenyl)-2-tetrazolyl]-1-oxoethyl]-(2-furanylmethyl)amino]hexanamide		482.551	InChI=1S/C25H31FN6O3/c1-2-3-10-22(25(34)27-20-7-4-5-8-20)31(16-21-9-6-15-35-21)23(33)17-32-29-24(28-30-32)18-11-13-19(26)14-12-18/h6,9,11-15,20,22H,2-5,7-8,10,16-17H2,1H3,(H,27,34)	CCCCC(C(=O)NC1CCCC1)N(CC2=CC=CO2)C(=O)CN3N=C(N=N3)C4=CC=C(C=C4)F	C25H31FN6O3	TVQWXWMWSQHPBI-UHFFFAOYSA-N				lincs	LSM-32665;	;formula	C25H31FN6O3
chebi:115548				N-[(4-chlorophenyl)methoxy]-N'-(4-thieno[2,3-d]pyrimidinyl)methanimidamide		C1=CC(=CC=C1CONC=NC2=C3C=CSC3=NC=N2)Cl	C14H11ClN4OS	NQSVBSNDOSRTDQ-UHFFFAOYSA-N	318.783	InChI=1S/C14H11ClN4OS/c15-11-3-1-10(2-4-11)7-20-19-9-17-13-12-5-6-21-14(12)18-8-16-13/h1-6,8-9H,7H2,(H,16,17,18,19)				lincs	LSM-27005;	;formula	C14H11ClN4OS
chebi:111747				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-(2-thiazolyl)benzamide		590.778	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@@H]1CN(C)CC5CCCCC5)[C@@H](C)CO	InChI=1S/C33H42N4O4S/c1-22-18-37(23(2)21-38)33(40)27-10-7-11-28(30(27)41-29(22)20-36(3)19-24-8-5-4-6-9-24)35-31(39)25-12-14-26(15-13-25)32-34-16-17-42-32/h7,10-17,22-24,29,38H,4-6,8-9,18-21H2,1-3H3,(H,35,39)/t22-,23+,29-/m1/s1	ZVHZCYJHGRNXGN-RLPNJSHFSA-N	C33H42N4O4S		chebi:22702		lincs	LSM-23161;	;formula	C33H42N4O4S
chebi:50531				(R)-beta-alanopine		(2R)-2-[(2-carboxyethyl)amino]propanoic acid	N-(D-1-carboxyethyl)-beta-alanine	C6H11NO4	OAWHMSFCLIYBHE-SCSAIBSYSA-N	InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m1/s1	161.15580	N-(D-1-Carboxyethyl)-beta-alanine	N-(2-carboxyethyl)-D-alanine	C[C@@H](NCCC(O)=O)C(O)=O		chebi:15337		kegg	C02207;	;formula	C6H11NO4
chebi:85083				sofosbuvir		InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1	GS-7977	GI 7977	529.45250	Sovaldi	TTZHDVOVKQGIBA-IQWMDFIBSA-N	isopropyl (2S)-2-{[(S)-{[(2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate	PSI-7977	CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1	C22H29FN3O9P	PSI 7977		chebi:61164		wikipedia	Sofosbuvir;	;kegg	D10366;	;formula	C22H29FN3O9P;	;cas	1190307-88-0;	;pmid	25619265	25676703	25659285	25601269	25641426	25304641	25622055	25674516	25614962	25583164	25123381	25261839	25708155	25159822	25322962	25645644	25621961;	;reaxys	20867484
chebi:74689				primapterin		C9H11N5O3	237.21530	CC(O)C(O)c1cnc2c(n1)[nH]c(N)nc2=O	7-Biopterin	LNXRKRFGNHXANN-UHFFFAOYSA-N	7-Isobiopterin	2-amino-7-(1,2-dihydroxypropyl)pteridin-4(1H)-one	InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-5-7(12-4)13-9(10)14-8(5)17/h2-3,6,15-16H,1H3,(H3,10,12,13,14,17)				cas	2582-88-9;	;hmdb	HMDB02263;	;pmid	3382399	13981581;	;formula	C9H11N5O3
chebi:128055				N-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)CC4CCCCC4	InChI=1S/C33H53N5O6S/c1-24-18-38(25(2)22-39)33(40)29-17-28(35-45(41,42)32-21-37(5)23-34-32)14-15-30(29)44-26(3)11-9-10-16-43-31(24)20-36(4)19-27-12-7-6-8-13-27/h14-15,17,21,23-27,31,35,39H,6-13,16,18-20,22H2,1-5H3/t24-,25+,26-,31+/m0/s1	RXBYOUMPLNOHOY-GURVGDRESA-N	C33H53N5O6S	647.871		chebi:24995		lincs	LSM-39611;	;formula	C33H53N5O6S
chebi:122853				2-[(1R,3R,4aS,9aR)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		BVUMLAQBIXIYMI-IHMNZUQTSA-N	C21H28N2O6	404.458	InChI=1S/C21H28N2O6/c24-11-18-20-16(9-14(28-18)10-19(25)26)15-8-13(6-7-17(15)29-20)23-21(27)22-12-4-2-1-3-5-12/h6-8,12,14,16,18,20,24H,1-5,9-11H2,(H,25,26)(H2,22,23,27)/t14-,16+,18-,20-/m1/s1	C1CCC(CC1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)O				lincs	LSM-34296;	;formula	C21H28N2O6
chebi:105187				6-methyl-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one		InChI=1S/C5H5N5OS/c1-2-3(11)6-4-7-8-5(12)10(4)9-2/h1H3,(H,8,12)(H,6,7,11)	C5H5N5OS	LVHGDSJZQCLVQX-UHFFFAOYSA-N	CC1=NN2C(=NC1=O)NNC2=S	183.192				lincs	LSM-16550;	;formula	C5H5N5OS
chebi:87993				alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp		[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O	alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranose	PMHFFQOTSIYZFG-FCGKUBTCSA-N	InChI=1S/C26H45NO20/c1-6-12(32)15(35)18(38)25(41-6)45-20-10(5-30)44-24(47-22-17(37)14(34)8(3-28)42-23(22)40)11(27-7(2)31)21(20)46-26-19(39)16(36)13(33)9(4-29)43-26/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14+,15+,16-,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-/m0/s1	Fucalpha1-4(Galbeta1-3)GlcNAcbeta1-2Manalpha	C26H45NO20	alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man	Fuca1-4(Galb1-3)GlcNAcb1-2Mana	alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose	6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranose	691.631				pmid	25568069;	;formula	C26H45NO20
chebi:102013				LSM-13374		InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21-,22+,23+/m1/s1	C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC	C25H35N3O6	YDHXSWOLXDIZHC-FFLNWOAESA-N	473.563		chebi:24995		lincs	LSM-13374;	;formula	C25H35N3O6
chebi:106446				2-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C	C21H33N3O5	InChI=1S/C21H33N3O5/c1-14-10-23(3)15(2)12-29-18-9-16(22-20(25)13-27-5)7-8-17(18)21(26)24(4)11-19(14)28-6/h7-9,14-15,19H,10-13H2,1-6H3,(H,22,25)/t14-,15+,19+/m1/s1	LHCHELWHGOXDMN-VCBZYWHSSA-N	407.505		chebi:24995		lincs	LSM-17805;	;formula	C21H33N3O5
chebi:70607				Gumoside B		QXUYLJHWIGWKRJ-UXUGAFIPSA-N	560.63260	InChI=1S/C30H40O10/c1-15-11-20(39-28-26(36)25(35)24(34)21(13-31)40-28)27-29(2,3)22(32)9-10-30(27,4)18(15)14-37-17-7-5-16-6-8-23(33)38-19(16)12-17/h5-8,12,18,20-22,24-28,31-32,34-36H,1,9-11,13-14H2,2-4H3/t18-,20-,21-,22+,24-,25+,26-,27-,28-,30+/m1/s1	C30H40O10	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1CC(=C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@]2(C)CC[C@H](O)C(C)(C)[C@@]12[H]				pmid	20961138;	;formula	C30H40O10
chebi:132313				S-decanoyl-4'-phosphopantetheine		decanoyl-4'-phosphopantetheine	S-capryl-D-pantetheine 4'-phosphate	S-capryl-4'-phosphopantetheine(2-)	WBQLWGUAQDSZRE-IBGZPJMESA-N	512.600	S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] decanethioate	C21H41N2O8PS	C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCCCC	InChI=1S/C21H41N2O8PS/c1-4-5-6-7-8-9-10-11-18(25)33-15-14-22-17(24)12-13-23-20(27)19(26)21(2,3)16-31-32(28,29)30/h19,26H,4-16H2,1-3H3,(H,22,24)(H,23,27)(H2,28,29,30)/t19-/m0/s1	capryl-4'-phosphopantetheine(2-)	S-decanoyl-D-pantetheine 4'-phosphate		chebi:132310		pmid	18799520;	;formula	C21H41N2O8PS
chebi:111584				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	C30H39N3O7	553.648	NQBSYXGUJZNUSC-OSOCVKALSA-N	InChI=1S/C30H39N3O7/c1-19-14-33(20(2)17-34)30(36)23-5-4-6-24(31-29(35)22-9-11-37-12-10-22)28(23)40-27(19)16-32(3)15-21-7-8-25-26(13-21)39-18-38-25/h4-8,13,19-20,22,27,34H,9-12,14-18H2,1-3H3,(H,31,35)/t19-,20-,27-/m0/s1				lincs	LSM-22998;	;formula	C30H39N3O7
chebi:131946				valienone 7-phosphate		OIBXQBFLSXHTEZ-VQVTYTSYSA-N	[C@H]1(C(=CC([C@@H]([C@H]1O)O)=O)COP(O)(=O)O)O	C7H11O8P	InChI=1S/C7H11O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h1,5-7,9-11H,2H2,(H2,12,13,14)/t5-,6+,7+/m1/s1	[(4R,5S,6R)-4,5,6-trihydroxy-3-oxocyclohex-1-en-1-yl]methyl dihydrogen phosphate	254.132		chebi:48953	chebi:51689		pmid	17335096;	;formula	C7H11O8P
chebi:123666				N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		IJPCFLZWEMVLEC-ZVJSOJQNSA-N	C33H49N3O6S	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CC4	InChI=1S/C33H49N3O6S/c1-23-9-14-29(15-10-23)43(39,40)34-28-13-16-31-30(18-28)33(38)36(25(3)22-37)19-24(2)32(21-35(5)20-27-11-12-27)41-17-7-6-8-26(4)42-31/h9-10,13-16,18,24-27,32,34,37H,6-8,11-12,17,19-22H2,1-5H3/t24-,25+,26-,32+/m0/s1	615.826		chebi:24995		lincs	LSM-35108;	;formula	C33H49N3O6S
chebi:101876				N-[(1R,3R,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C31H30N2O7/c34-16-28-30-24(13-22(39-28)14-29(35)33-10-9-18-3-1-2-4-20(18)15-33)23-12-21(6-8-25(23)40-30)32-31(36)19-5-7-26-27(11-19)38-17-37-26/h1-8,11-12,22,24,28,30,34H,9-10,13-17H2,(H,32,36)/t22-,24-,28-,30+/m1/s1	C31H30N2O7	C1CN(CC2=CC=CC=C21)C(=O)C[C@H]3C[C@H]4[C@@H]([C@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)C6=CC7=C(C=C6)OCO7	542.580	DMKXNQOLMYQXCN-YEHIPITKSA-N				lincs	LSM-13237;	;formula	C31H30N2O7
chebi:132325				21-HDoHE		(4Z,7Z,10Z,13Z,16Z,19Z)-21-hydroxydocosa-4,7,10,13,16,19-hexaenoic acid	344.489	IXAMNXQQWDOFMN-NZONWQNASA-N	C(C(O)=O)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C(C)O	InChI=1S/C22H32O3/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22(24)25/h2,4-5,7-8,10-11,13-14,16-17,19,21,23H,3,6,9,12,15,18,20H2,1H3,(H,24,25)/b4-2-,7-5-,10-8-,13-11-,16-14-,19-17-	(4Z,7Z,10Z,13Z,16Z,19Z)-21-hydroxydocosahexaenoic acid	C22H32O3	21-HDHA	21-hydroxy-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid		chebi:78954	chebi:72790		reaxys	29189588;	;formula	C22H32O3;	;pmid	19965612	26864527	20506249	18577768	8577768
chebi:104556				1-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		462.583	WKMZWDZZZDEYCM-CBGDNZLLSA-N	InChI=1S/C24H38N4O5/c1-7-11-25-24(31)26-18-9-10-20-19(12-18)23(30)27(5)14-21(32-6)16(3)13-28(22(29)8-2)17(4)15-33-20/h9-10,12,16-17,21H,7-8,11,13-15H2,1-6H3,(H2,25,26,31)/t16-,17-,21-/m1/s1	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC)C	C24H38N4O5		chebi:24995		lincs	LSM-15920;	;formula	C24H38N4O5
chebi:3852				Condelphine		C25H39NO6	ZEBMMHUDQRRILP-WZSMAATHSA-N	Condelphine	449.581	CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14	InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15-,16+,17+,18-,19+,20-,21+,22?,23+,24+,25-/m1/s1				cas	7633-69-4;	;kegg	C08671;	;knapsack	C00001627;	;formula	C25H39NO6
chebi:112580				1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea		526.553	DTQFALQSFDATTM-XGHQBKJUSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3C(F)(F)F)N=N2)[C@@H](C)CO	C24H33F3N6O4	InChI=1S/C24H33F3N6O4/c1-16-11-33(17(2)14-34)22(35)9-6-10-32-12-18(29-30-32)15-37-21(16)13-31(3)23(36)28-20-8-5-4-7-19(20)24(25,26)27/h4-5,7-8,12,16-17,21,34H,6,9-11,13-15H2,1-3H3,(H,28,36)/t16-,17-,21+/m0/s1		chebi:24995		lincs	LSM-23990;	;formula	C24H33F3N6O4
chebi:129912				(8S,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		434.575	C26H34N4O2	RPTGGNGSRVNLFR-UBFVSLLYSA-N	C1CCC(C1)NC(=O)N2CCCCN3[C@H](C2)[C@H]([C@H]3CO)C4=CC=C(C=C4)C5=CN=CC=C5	InChI=1S/C26H34N4O2/c31-18-24-25(20-11-9-19(10-12-20)21-6-5-13-27-16-21)23-17-29(14-3-4-15-30(23)24)26(32)28-22-7-1-2-8-22/h5-6,9-13,16,22-25,31H,1-4,7-8,14-15,17-18H2,(H,28,32)/t23-,24-,25-/m1/s1				lincs	LSM-41463;	;formula	C26H34N4O2
chebi:108026				2-[2-chloro-4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]-N-(2-pyridinylmethyl)acetamide		VJTIDELFKCJLRG-UHFFFAOYSA-N	457.932	C1CN(C2=CC=CC=C21)S(=O)(=O)C3=CC(=C(C=C3)OCC(=O)NCC4=CC=CC=N4)Cl	InChI=1S/C22H20ClN3O4S/c23-19-13-18(31(28,29)26-12-10-16-5-1-2-7-20(16)26)8-9-21(19)30-15-22(27)25-14-17-6-3-4-11-24-17/h1-9,11,13H,10,12,14-15H2,(H,25,27)	C22H20ClN3O4S		chebi:35358		lincs	LSM-19403;	;formula	C22H20ClN3O4S
chebi:76005				abafungin		InChI=1S/C21H22N4OS/c1-14-8-9-18(15(2)12-14)26-19-7-4-3-6-16(19)17-13-27-21(24-17)25-20-22-10-5-11-23-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,22,23,24,25)	N-{4-[2-(2,4-dimethylphenoxy)phenyl]-1,3-thiazol-2-yl}tetrahydropyrimidin-2(1H)-imine	378.49100	Cc1ccc(Oc2ccccc2-c2csc(N=C3NCCCN3)n2)c(C)c1	Abasol	abafungine	C21H22N4OS	abafungin	TYBHXIFFPVFXQW-UHFFFAOYSA-N	abafungina	abafunginum		chebi:35618		wikipedia	Abafungin;	;formula	C21H22N4OS;	;cas	129639-79-8;	;patent	CN101396363	CN1969874	WO2009043307	CN101372486	CN101845044;	;pmid	20383346	18587237;	;reaxys	11337934
chebi:49644		chebi:33213	chebi:49642		p-hydroxymercuribenzoic acid		4-(HYDROXYMERCURY)BENZOIC ACID	(p-carboxyphenyl)hydroxymercury	C7H6HgO3	(4-carboxyphenyl)(hydroxy)mercury	InChI=1S/C7H5O2.Hg.H2O/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);;1H2/q;+1;/p-1	WMHRYLDWLOGHSG-UHFFFAOYSA-M	O[Hg]c1ccc(cc1)C(O)=O	338.71074	p-hydroxymercuribenzoic acid		chebi:25194		cas	1126-48-3;	;drugbank	DB01671;	;pdbechem	HGB;	;formula	338.71074	C7H6HgO3
chebi:5855				ibuprofen		Femadon	Brufort	Ibumetin	Rufen	Dolgin	Dolgit	Seclodin	Medipren	2-[4-(2-methylpropyl)phenyl]propanoic acid	(4-isobutylphenyl)-alpha-methylacetic acid	HEFNNWSXXWATRW-UHFFFAOYSA-N	InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)	Adran	Ibuprocin	Urem	Nobfen	Inabrin	(+-)-ibuprofen	alpha-(p-isobutylphenyl)propionic acid	Inoven	Mynosedin	Nuprin	Lamidon	Liptan	Nurofen	Ibutid	Pediaprofen	Motrin	Advil	Dolo-Dolgit	Roidenin	206.28082	Lebrufen	Suspren	Nobgen	Anflagen	Buburone	Trendar	Apsifen	Ibu-Attritin	(+-)-2-(p-isobutylphenyl)propionic acid	4-isobutylhydratropic acid	Amibufen	(+-)-p-isobutylhydratropic acid	Ebufac	(+-)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid	Epobron	Tabalon	Brufen	(RS)-ibuprofen	Dolgirid	Ibuprofen	Bluton	Anco	Butylenin	alpha-(4-isobutylphenyl)propionic acid	Haltran	C13H18O2	CC(C)Cc1ccc(cc1)C(C)C(O)=O	2-(4-isobutylphenyl)propanoic acid		chebi:25384		wikipedia	Ibuprofen;	;beilstein	2049713;	;lincs	LSM-1354;	;kegg	C01588	D00126;	;hmdb	HMDB01925;	;formula	C13H18O2;	;drugbank	DB01050;	;cas	15687-27-1;	;patent	US5215755	US6727286	GB971700	US3228831	US3385886;	;pmid	18697608	18335846	21368281	25708941	25915907	12723739	11433218	16176022	24168233	14562167	15506544;	;reaxys	2049713
chebi:86220				1-eicosanoyl-2-[(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine		PC(20:0/22:5n3)	InChI=1S/C50H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-/t48-/m1/s1	864.22530	Phosphatidylcholine(20:0/22:5w3)	SGYNBRXEOXADHS-CIUHTZMDSA-N	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	PC(20:0/22:5w3)	GPCho(20:0/22:5n3)	Phosphatidylcholine(20:0/22:5n3)	GPCho(20:0/22:5w3)	C50H90NO8P	(2R)-2-{[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy}-3-(icosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	1-Arachidonyl-2-docosapentaenoyl-sn-glycero-3-phosphocholine	PC(20:0/22:5(7Z,10Z,13Z,16Z,19Z))		chebi:53488	chebi:66966		hmdb	HMDB08287;	;formula	C50H90NO8P;	;lipid_maps_instance	LMGP01011027
chebi:79790				5alpha-Androstane-11beta,17beta-diol		C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2O	InChI=1S/C19H32O2/c1-18-10-4-3-5-12(18)6-7-13-14-8-9-16(21)19(14,2)11-15(20)17(13)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17-,18+,19+/m1/s1	MGZZPWXYQSLHGQ-YISWTCPOSA-N	C19H32O2	292.45620				kegg	C15288;	;formula	C19H32O2
chebi:29368				sulfamide		Sulfuric diamide	96.10900	[S(NH2)2O2]	Imidosulfamic acid	H2NSO2NH2	Sulfuryl diamide	NVBFHJWHLNUMCV-UHFFFAOYSA-N	diamidodioxidosulfur	NS(N)(=O)=O	InChI=1S/H4N2O2S/c1-5(2,3)4/h(H4,1,2,3,4)	sulfamide	H4N2O2S	Sulfuryl amide	Sulfonyl diamide	sulfuric diamide	Sulfamamide				wikipedia	Sulfamide;	;cas	7803-58-9;	;reaxys	4363247;	;formula	H4N2O2S
chebi:41321		chebi:86594	chebi:35377	chebi:41316		cholesterol sulfate		BHYOQNUELFTYRT-DPAQBDIFSA-N	cholesteryl sulfate	cholesterol sulfate	cholest-5-en-3beta-yl hydrogen sulfate	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCCC(C)C	Cholest-5-en-3beta-ol sulfate	466.71774	InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1	CHOLEST-5-EN-3-YL HYDROGEN SULFATE	C27H46O4S		chebi:16158		cas	1256-86-6;	;beilstein	3225885;	;pdbechem	C3S;	;kegg	C18043;	;formula	466.71774	C27H46O4S
chebi:113210				6-methyl-2-[4-[oxo(thiophen-2-yl)methyl]-1-piperazinyl]-3-quinolinecarbonitrile		C20H18N4OS	InChI=1S/C20H18N4OS/c1-14-4-5-17-15(11-14)12-16(13-21)19(22-17)23-6-8-24(9-7-23)20(25)18-3-2-10-26-18/h2-5,10-12H,6-9H2,1H3	PKMXGACTKAQYKU-UHFFFAOYSA-N	CC1=CC2=C(C=C1)N=C(C(=C2)C#N)N3CCN(CC3)C(=O)C4=CC=CS4	362.450				lincs	LSM-24621;	;formula	C20H18N4OS
chebi:67581				purgin I		2795.35170	C144H232O52	FQYZTZXSIFWAPT-NMRWSHIASA-N	[H][C@]1(O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\\C=C\\c2ccccc2)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@H]2[C@H](C)O[C@@]([H])(O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)O[C@@]3([H])O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]3[C@@H](CO)O[C@@]([H])(O[C@@H]4[C@@H](O[C@]5([H])O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]5OC(=O)\\C=C\\c5ccccc5)[C@H](C)O[C@@]([H])(O[C@H]5[C@H](C)O[C@@]6([H])O[C@@H]7[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]7O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]6[C@@H]5O)[C@@H]4OC(=O)CCCCCCCCCCC)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H](OC(=O)CCCCCCCCCCC)[C@@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C144H232O52/c1-17-23-27-29-31-33-39-45-61-73-99(149)185-131-129(195-136-111(161)106(156)105(155)95(79-145)179-136)121(191-138-116(166)124(120(88(14)172-138)188-134(168)82(8)22-6)182-101(151)77-75-91-63-53-49-54-64-91)89(15)175-143(131)189-117-85(11)171-135(112(162)109(117)159)193-125-107(157)103(153)83(9)169-139(125)177-93(67-51-25-19-3)69-57-43-37-35-41-47-59-71-97(147)181-123-96(80-146)180-137(113(163)110(123)160)196-130-122(192-141-127(184-102(152)78-76-92-65-55-50-56-66-92)114(164)118(86(12)173-141)187-133(167)81(7)21-5)90(16)176-144(132(130)186-100(150)74-62-46-40-34-32-30-28-24-18-2)190-119-87(13)174-142-128(115(119)165)183-98(148)72-60-48-42-36-38-44-58-70-94(68-52-26-20-4)178-140-126(194-142)108(158)104(154)84(10)170-140/h49-50,53-56,63-66,75-78,81-90,93-96,103-132,135-146,153-166H,17-48,51-52,57-62,67-74,79-80H2,1-16H3/b77-75+,78-76+/t81-,82-,83+,84+,85-,86-,87-,88-,89-,90-,93-,94-,95+,96+,103-,104-,105+,106-,107-,108-,109-,110+,111+,112+,113+,114+,115+,116+,117-,118-,119-,120-,121-,122-,123+,124-,125+,126+,127+,128+,129+,130+,131+,132+,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-/m0/s1		chebi:87659		pmid	21446661;	;formula	C144H232O52
chebi:69832				osthole		2H-1-Benzopyran-2-one, 7-methoxy-8-(3-methyl-2-butenyl)-	InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3	Coumarin, 7-methoxy-8-(3-methyl-2-butenyl)-	MBRLOUHOWLUMFF-UHFFFAOYSA-N	COc1ccc2ccc(=O)oc2c1CC=C(C)C	244.28570	C15H16O3				lincs	LSM-3762;	;kegg	C09280;	;formula	C15H16O3;	;cas	484-12-8;	;pmid	21627108;	;knapsack	C00002488
chebi:83931				ethyl [4-(\{[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl\}sulfanyl)phenyl]carbamate		508.41700	C23H23Cl2N3O4S	ethyl [4-({[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamate	InChI=1S/C23H23Cl2N3O4S/c1-2-30-22(29)27-17-4-6-19(7-5-17)33-13-18-12-31-23(32-18,14-28-10-9-26-15-28)20-8-3-16(24)11-21(20)25/h3-11,15,18H,2,12-14H2,1H3,(H,27,29)	CCOC(=O)Nc1ccc(SCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1	OGPIBXIQNMQSPY-UHFFFAOYSA-N		chebi:23003	chebi:35683	chebi:23697		formula	C23H23Cl2N3O4S
chebi:78213				1-acylglycero-3-phospho-L-serine(1-)		1-acyl-glycero-3-phospho-L-serine	[NH3+][C@@H](COP([O-])(=O)OCC(O)COC([*])=O)C([O-])=O	C7H12NO9PR		chebi:78221		formula	C7H12NO9PR
chebi:109318				2-furanyl-[4-[3-(4-methoxyphenyl)-7-isothiazolo[4,5-d]pyrimidinyl]-1-piperazinyl]methanone		421.474	InChI=1S/C21H19N5O3S/c1-28-15-6-4-14(5-7-15)17-18-19(30-24-17)20(23-13-22-18)25-8-10-26(11-9-25)21(27)16-3-2-12-29-16/h2-7,12-13H,8-11H2,1H3	C21H19N5O3S	AGQAENFTCGWHKW-UHFFFAOYSA-N	COC1=CC=C(C=C1)C2=NSC3=C2N=CN=C3N4CCN(CC4)C(=O)C5=CC=CO5				lincs	LSM-20716;	;formula	C21H19N5O3S
chebi:81478				N1,N5,N10-Tricaffeoyl spermidine		C34H37N3O9	631.67230	InChI=1S/C34H37N3O9/c38-26-10-4-23(20-29(26)41)7-13-32(44)35-16-1-2-18-37(34(46)15-9-25-6-12-28(40)31(43)22-25)19-3-17-36-33(45)14-8-24-5-11-27(39)30(42)21-24/h4-15,20-22,38-43H,1-3,16-19H2,(H,35,44)(H,36,45)/b13-7+,14-8+,15-9+	Oc1ccc(\\C=C\\C(=O)NCCCCN(CCCNC(=O)\\C=C\\c2ccc(O)c(O)c2)C(=O)\\C=C\\c2ccc(O)c(O)c2)cc1O	ZKNHGZHOGBDPIA-ZOWBABNGSA-N		chebi:24689		kegg	C18070;	;formula	C34H37N3O9
chebi:5338				Germine		InChI=1S/C27H43NO8/c1-12-4-5-17-24(3,33)19-13(11-28(17)10-12)14-9-25-21(26(14,34)22(32)20(19)31)15(29)8-16-23(25,2)7-6-18(30)27(16,35)36-25/h12-22,29-35H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,17-,18-,19+,20+,21+,22-,23-,24+,25+,26-,27-/m0/s1	RNPABQVCNAUEIY-GUQYYFCISA-N	509.633	C27H43NO8	Germine	C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@@]45O[C@@]6(O)[C@@H](C[C@@H](O)[C@H]4[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O)[C@]5(C)CC[C@@H]6O				cas	508-65-6;	;kegg	C10807;	;knapsack	C00028300	C00002250;	;formula	C27H43NO8
chebi:64275		chebi:63572		2-phenoxyethanol		2-phenoxyethanol	C8H10O2	Phenyl cellosolve	Ethylene glycol monophenyl ether	2-Phenoxyethyl alcohol	Phenoxyethanol	InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2	2-Hydroxyethyl phenyl ether	OCCOc1ccccc1	QCDWFXQBSFUVSP-UHFFFAOYSA-N	138.16380	Phenoxytol	1-Hydroxy-2-phenoxyethane	Phenylmonoglycol ether	beta-Hydroxyethyl phenyl ether		chebi:35618	chebi:46789	chebi:15734		wikipedia	Phenoxyethanol;	;cas	122-99-6;	;pdbechem	268;	;hmdb	HMDB41607;	;formula	138.16380	C8H10O2;	;beilstein	1364011;	;reaxys	1364011;	;pmid	21616561	21835019
chebi:79926				2,5-Bis[(iodomercuri)methyl]-p-dioxane		InChI=1S/C6H10O2.2Hg.2HI/c1-5-3-8-6(2)4-7-5;;;;/h5-6H,1-4H2;;;2*1H/q;2*+1;;/p-2	769.13000	I[Hg]CC1COC(C[Hg]I)CO1	NZOHALCQLXDJDI-UHFFFAOYSA-L	C6H10Hg2I2O2				kegg	C15426;	;formula	C6H10Hg2I2O2
chebi:124937				butanoic acid [(4aS,6S,7S,7aS)-2-hydroxy-2-oxo-6-[6-(1-oxobutylamino)-9-purinyl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-yl] ester		C18H24N5O8P	CJGYSWNGNKCJSB-KYWZPLQMSA-N	469.386	CCCC(=O)NC1=NC=NC2=C1N=CN2[C@@H]3[C@H]([C@@H]4[C@@H](O3)COP(=O)(O4)O)OC(=O)CCC	InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m0/s1		chebi:19834		lincs	LSM-36395;	;formula	C18H24N5O8P
chebi:82647				4-(1-hydroxy-2-\{[4-(4-hydroxyphenyl)butan-2-yl]amino\}ethyl)phenol		InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3	C18H23NO3	CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1	301.38010	YJQZYXCXBBCEAQ-UHFFFAOYSA-N		chebi:35681	chebi:22743		formula	C18H23NO3
chebi:95628				(8R,9R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C23H33Cl2N5O3/c1-16-10-30(17(2)14-31)23(32)5-4-8-29-12-19(26-27-29)15-33-22(16)13-28(3)11-18-6-7-20(24)21(25)9-18/h6-7,9,12,16-17,22,31H,4-5,8,10-11,13-15H2,1-3H3/t16-,17+,22+/m1/s1	C23H33Cl2N5O3	498.447	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)N=N2)[C@@H](C)CO	ATJIIPBEGAKQFE-JLHGSKIFSA-N		chebi:24995		lincs	LSM-7007;	;formula	C23H33Cl2N5O3
chebi:88897				PC(20:4(8Z,11Z,14Z,17Z)/14:0)		PC(34:4)	Lecithin	754.030	GPCho(34:4)	PC aa C34:4	PC(20:4n3/14:0)	PC(20:4/14:0)	PC(20:4w3/14:0)	Phosphatidylcholine(20:4/14:0)	GPCho(20:4w3/14:0)	C42H76NO8P	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	1-Eicsoatetraenoyl-2-myristoyl-sn-glycero-3-phosphocholine	(2-{[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,40H,6-7,9,11-13,15,17-18,21,24-39H2,1-5H3/b10-8-,16-14-,20-19-,23-22-/t40-/m1/s1	ZSYMQFVRTIVMFA-JAHIUHDMSA-N	Phosphatidylcholine(34:4)	1-Eicsoic acid	Phosphatidylcholine(20:4w3/14:0)	Phosphatidylcholine(20:4n3/14:0)	GPCho(20:4/14:0)	1-Eicsoate	GPCho(20:4n3/14:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08459;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H76NO8P;	;pmid	24023812
chebi:111895				4-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		491.602	ZTWKONBDQSNZML-SAHWJRBASA-N	InChI=1S/C24H33N3O6S/c1-16-13-25-17(2)15-33-22-11-6-18(12-21(22)24(28)27(3)14-23(16)32-5)26-34(29,30)20-9-7-19(31-4)8-10-20/h6-12,16-17,23,25-26H,13-15H2,1-5H3/t16-,17+,23-/m1/s1	C24H33N3O6S	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-23308;	;formula	C24H33N3O6S
chebi:17966		chebi:4016	chebi:41762	chebi:14053		cyclohexyl isocyanide		Cyclohexyl isocyanide	isocyanocyclohexane	InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2	XYZMOVWWVXBHDP-UHFFFAOYSA-N	109.16898	C7H11N	Cyclohexaneisonitrile	N-Cyclohexylisocyanide	[C-]#[N+]C1CCCCC1				cas	931-53-3;	;kegg	C11520;	;formula	C7H11N
chebi:47828				calcitroic acid		1alpha-hydroxy-24,25,26,27-tetranorvitamin D3 23-carboxylic acid	374.51366	MBLYZRMZFUWLOZ-ZTIKAOTBSA-N	[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)=O	InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1	1alpha,3beta-dihydroxy-9,10-seco-24-nor-5,7,10(19)-cholatrien-23-oic acid	(1S,3R,5Z,7E)-1,3-dihydroxy-24-nor-9,10-secochola-5,7,10(19)-trien-23-oic acid	C23H34O4	1alpha-Hydroxy-23-carboxytetranorvitamin D				wikipedia	Calcitroic_acid;	;beilstein	4552044;	;kegg	C18230;	;formula	C23H34O4;	;lipid_maps_instance	LMST03020013;	;cas	71204-89-2;	;pmid	6687801;	;reaxys	4552044
chebi:76016				vortioxetine		1-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazine	vortioxetina	vortioxetine	vortioxetinum	C18H22N2S	298.44600	Lu AA21004		chebi:35683		wikipedia	Vortioxetine;	;kegg	D10184;	;formula	C18H22N2S;	;cas	508233-74-7;	;patent	WO2008113359;	;pmid	22448783	23721744	21767441	23588319	22978748	22496396	22475889	22612991	23903233	22901736	22572889	23252878	23916504	23380522	23089374	23531115	23975654	23428337	22898365	22963932	22209361	22495621	22901346	24016840	22171087;	;reaxys	11341374
chebi:90772				12(S)-HpEPE(1-)		(5Z,8Z,10E,12S,14Z-17Z)-12-hydroperoxyicosa-5,8,10,14,17-pentaenoate	12S-HpEPE	333.443	C(=C\\C\\C=C/C=C/[C@H](C/C=C\\C/C=C\\CC)OO)\\CCCC([O-])=O	InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1	HDMYXONNVAOHFR-UOLHMMFFSA-M	(5Z,8Z,10E,12S,14Z-17Z)-12-hydroperoxyicosapentaenoate	C20H29O4	(12S)-hydroperoxy-(5Z,8Z,10E,14Z-17Z)-eicosapentaenoate	(12S)-hydroperoxy-(5Z,8Z,10E,14Z-17Z)-icosapentaenoate		chebi:78078	chebi:131876		pmid	22984144;	;formula	C20H29O4
chebi:43968				meropenem		Antibiotic SM 7338	C17H25N3O5S	(4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]thio}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid	(1R,5S,6S)-2-[(3S,5S)-5-DIMETHYLAMINOCARBONYLPYRROLIDIN-3-YLTHIO]-6-[(R)-1-HYDROXYETHYL]-1-METHYLCARBAPEN-2-EM-3-CARBOXYLIC ACID	meropenem anhydrous	meropenem	DMJNNHOOLUXYBV-PQTSNVLCSA-N	InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1	(6S)-2-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-1beta-methyl-2,3-didehydro-1-carbapenam-3-carboxylic acid	meropenemum	[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O	Meropenem	383.46300		chebi:79020	chebi:46770	chebi:46634		wikipedia	Meropenem;	;cas	96036-03-2;	;pdbechem	MER;	;formula	C17H25N3O5S;	;drugbank	DB00760;	;beilstein	6826115;	;patent	EP126587	US4943569;	;lincs	LSM-5208
chebi:96467				1-[[(2S,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		C19H29BrN4O4	LKDAMHONCJEZRZ-XJKCOSOUSA-N	InChI=1S/C19H29BrN4O4/c1-5-6-21-19(27)23(4)10-16-12(2)9-24(13(3)11-25)18(26)15-7-14(20)8-22-17(15)28-16/h7-8,12-13,16,25H,5-6,9-11H2,1-4H3,(H,21,27)/t12-,13-,16-/m1/s1	457.362	CCCNC(=O)N(C)C[C@@H]1[C@@H](CN(C(=O)C2=CC(=CN=C2O1)Br)[C@H](C)CO)C		chebi:35618		lincs	LSM-7846;	;formula	C19H29BrN4O4
chebi:125633				(2R,3R,11bR)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol		InChI=1S/C18H27NO3/c1-11(2)6-13-10-19-5-4-12-7-17(21)18(22-3)8-14(12)15(19)9-16(13)20/h7-8,11,13,15-16,20-21H,4-6,9-10H2,1-3H3/t13-,15-,16-/m1/s1	CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1O)OC)O	C18H27NO3	305.413	NNGHNWCGIHBKHE-FVQBIDKESA-N				lincs	LSM-37190;	;formula	C18H27NO3
chebi:103676				N-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C32H46N4O5	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4CC4	InChI=1S/C32H46N4O5/c1-22-18-36(23(2)21-37)32(39)28-17-27(34-31(38)26-12-14-33-15-13-26)10-11-29(28)41-24(3)7-5-6-16-40-30(22)20-35(4)19-25-8-9-25/h10-15,17,22-25,30,37H,5-9,16,18-21H2,1-4H3,(H,34,38)/t22-,23+,24-,30+/m1/s1	YDCDOYMHDVYTIM-IFVFNEAISA-N	566.733		chebi:24995		lincs	LSM-15020;	;formula	C32H46N4O5
chebi:107414				2-[3-(4-cyanoanilino)-1-(dimethylamino)prop-2-enylidene]propanedinitrile		CN(C)C(=C(C#N)C#N)C=CNC1=CC=C(C=C1)C#N	HAASBDMHPOSVOU-UHFFFAOYSA-N	C15H13N5	263.298	InChI=1S/C15H13N5/c1-20(2)15(13(10-17)11-18)7-8-19-14-5-3-12(9-16)4-6-14/h3-8,19H,1-2H3		chebi:18379		lincs	LSM-18768;	;formula	C15H13N5
chebi:17404		chebi:5892	chebi:14437	chebi:19056		indan-1-one		indan-1-one	InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2	alpha-hydrindone	QNXSIUBBGPHDDE-UHFFFAOYSA-N	Hydrindone	Indanone	O=C1CCc2ccccc12	2,3-dihydro-1H-inden-1-one	132.15922	1-Indanone	alpha-indanone	C9H8O		chebi:38132		cas	83-33-0;	;kegg	C01504;	;hmdb	HMDB59602;	;gmelin	142414;	;formula	C9H8O;	;um-bbd_compid	c0395;	;beilstein	507957;	;reaxys	507957;	;metacyc	1-INDANONE
chebi:77863				1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium) dibromide		REEOVGYMIOKMOS-UHFFFAOYSA-L	C26H54Br2N2	[Br-].[Br-].C[N+]1(CCCCCCCCCCCCCCCC[N+]2(C)CCCC2)CCCC1	554.52800	InChI=1S/C26H54N2.2BrH/c1-27(23-17-18-24-27)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-28(2)25-19-20-26-28;;/h3-26H2,1-2H3;2*1H/q+2;;/p-2	1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium) dibromide				reaxys	8604470;	;formula	C26H54Br2N2
chebi:17907		chebi:26798	chebi:9298	chebi:15124		styrene oxide		C8H8O	styrene epoxide	C1OC1c1ccccc1	phenylethylene oxide	styryl oxide	styrene-7,8-oxide	1,2-epoxyethylbenzene	(epoxyethyl)benzene	2-phenyloxirane	styrene 7,8-oxide	alpha,beta-epoxystyrene	phenethylene oxide	phenyloxirane	Styrene-7,8-oxide	phenyl oxirane	epoxyethylbenzene	120.14852	Styrene oxide	AWMVMTVKBNGEAK-UHFFFAOYSA-N	1-phenyl-1,2-epoxyethane	1-phenyloxirane	1,2-epoxy-1-phenylethane	styrene oxide	epoxystyrene	InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2		chebi:32955		wikipedia	Styrene_oxide;	;beilstein	108582;	;kegg	C02083;	;gmelin	50213;	;formula	C8H8O;	;um-bbd_compid	c0037;	;cas	96-09-3;	;metacyc	2-Phenyloxirane;	;pmid	11551533	19245253	24320693;	;reaxys	108582
chebi:126224				[(8S,9R,10R)-6-(cyclopropylmethyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CC4	UFBMXAGIJLNIBJ-TZRRMPRUSA-N	381.555	C24H35N3O	InChI=1S/C24H35N3O/c1-25(2)13-5-6-19-9-11-21(12-10-19)24-22-17-26(16-20-7-8-20)14-3-4-15-27(22)23(24)18-28/h9-12,20,22-24,28H,3-4,7-8,13-18H2,1-2H3/t22-,23+,24-/m1/s1				lincs	LSM-37791;	;formula	C24H35N3O
chebi:129197				[(1S)-2-(cyclopentylmethyl)-7-methoxy-1'-methyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		369.501	SPSBXYBSNHZJTP-LJQANCHMSA-N	InChI=1S/C22H31N3O2/c1-24-12-22(13-24)14-25(10-15-5-3-4-6-15)19(11-26)21-20(22)17-8-7-16(27-2)9-18(17)23-21/h7-9,15,19,23,26H,3-6,10-14H2,1-2H3/t19-/m1/s1	C22H31N3O2	CN1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5CCCC5				lincs	LSM-40748;	;formula	C22H31N3O2
chebi:102399				2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		397.468	InChI=1S/C22H27N3O4/c1-25(2)15-3-4-19-17(9-15)18-10-16(28-20(13-26)22(18)29-19)11-21(27)24-12-14-5-7-23-8-6-14/h3-9,16,18,20,22,26H,10-13H2,1-2H3,(H,24,27)/t16-,18-,20-,22+/m1/s1	C22H27N3O4	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=NC=C4	ISIKKEOWKJPDMG-ZLLBNUPZSA-N				lincs	LSM-13750;	;formula	C22H27N3O4
chebi:59546				2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate		InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1	2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-monophosphate	2,5-diamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-phosphate	Nc1nc(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1	APy	353.22580	OCLCLRXKNJCOJD-UMMCILCDSA-N	2,5-diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one	2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-monophosphate	2,5-Diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate	C9H16N5O8P	N-(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine	2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate				kegg	C01304;	;pmid	19309161;	;formula	C9H16N5O8P
chebi:130980				4-[[[(2R,3S)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	InChI=1S/C31H42N4O6/c1-20-16-35(21(2)19-36)29(37)25-10-7-11-26(33-31(40)32-24-8-5-4-6-9-24)28(25)41-27(20)18-34(3)17-22-12-14-23(15-13-22)30(38)39/h7,10-15,20-21,24,27,36H,4-6,8-9,16-19H2,1-3H3,(H,38,39)(H2,32,33,40)/t20-,21+,27-/m0/s1	C31H42N4O6	DHFYMYKOVLGPGL-ISCCLHIJSA-N	566.690		chebi:22723		lincs	LSM-42528;	;formula	C31H42N4O6
chebi:105864				N'-[(3-phenyl-4-pyrazolylidene)methyl]-2-thiophenecarbohydrazide		296.349	WJXRHAWQWHZWSG-UHFFFAOYSA-N	C15H12N4OS	C1=CC=C(C=C1)C2=NN=CC2=CNNC(=O)C3=CC=CS3	InChI=1S/C15H12N4OS/c20-15(13-7-4-8-21-13)19-17-10-12-9-16-18-14(12)11-5-2-1-3-6-11/h1-10,17H,(H,19,20)				lincs	LSM-17225;	;formula	C15H12N4OS
chebi:117175				6-amino-4-[1-(2-furanyl)prop-1-en-2-yl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile		ORRIBHZQKOAYQB-UHFFFAOYSA-N	InChI=1S/C20H16N4O2/c1-12(10-14-8-5-9-25-14)16-15(11-21)19(22)26-20-17(16)18(23-24-20)13-6-3-2-4-7-13/h2-10,16H,22H2,1H3,(H,23,24)	C20H16N4O2	CC(=CC1=CC=CO1)C2C(=C(OC3=NNC(=C23)C4=CC=CC=C4)N)C#N	344.367				lincs	LSM-28624;	;formula	C20H16N4O2
chebi:133235				[2)-alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-alpha-D-GalpNAc-(1->]n		(C34H56N2O24)n	E. coli O86:B7 O-antigen repeat unit	[2)-alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-(1->]n				pmid	27514820;	;formula	(C34H56N2O24)n
chebi:37387				H3HP-DO3A		C17H32N4O7	10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid	CC(O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O	IQUHNCOJRJBMSU-UHFFFAOYSA-N	calteridol	2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetic acid	InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)	404.45874		chebi:27093		beilstein	7605409;	;cas	132722-73-7;	;gmelin	664973;	;reaxys	7605409;	;formula	C17H32N4O7
chebi:91236				19-(4-hydroxyphenyl)nonadecanoate		C25H41O3	19-(4-hydroxyphenyl)nonadecanoate	InChI=1S/C25H42O3/c26-24-21-19-23(20-22-24)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-25(27)28/h19-22,26H,1-18H2,(H,27,28)/p-1	389.592	C1(=CC=C(C=C1)O)CCCCCCCCCCCCCCCCCCC(=O)[O-]	IJOZORVJRYYXLX-UHFFFAOYSA-M		chebi:35757		metacyc	CPD-18657;	;formula	C25H41O3
chebi:46651				S-(trans-1,2-dichlorovinyl)-L-cysteine		InChI=1S/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/b4-1-/t3-/m0/s1	(2R)-2-amino-3-{[(E)-1,2-dichloroethenyl]sulfanyl}propanoic acid	N[C@@H](CS\\C(Cl)=C/Cl)C(O)=O	S-[(E)-1,2-dichloroethenyl]-L-cysteine	C5H7Cl2NO2S	S-[(E)-1,2-dichlorovinyl]-L-cysteine	PJIHCWJOTSJIPQ-PEQLYWQKSA-N	216.08602		chebi:46650		beilstein	1708593;	;formula	C5H7Cl2NO2S
chebi:114440				1-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)urea		461.920	C21H20ClN3O5S	ORYPYYCMNHQXGU-UHFFFAOYSA-N	COC1=CC=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)S(=O)(=O)NC3=CC=CC=C3OC	InChI=1S/C21H20ClN3O5S/c1-29-18-9-5-3-7-16(18)24-21(26)23-14-11-12-15(22)20(13-14)31(27,28)25-17-8-4-6-10-19(17)30-2/h3-13,25H,1-2H3,(H2,23,24,26)		chebi:35358		lincs	LSM-25901;	;formula	C21H20ClN3O5S
chebi:63321				3-dehydro-L-erythrose 4-phosphate		C4H7O7P	FFGZJKXQDGNKKN-GSVOUGTGSA-N	4-phospho-3-dehydro-L-erythrose	(3R)-3-hydroxy-2,4-dioxobutyl dihydrogen phosphate	InChI=1S/C4H7O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3,6H,2H2,(H2,8,9,10)/t3-/m1/s1	198.06790	3-oxo-L-erythrose 4-phosphate	L-glycero-tetrulose 4-(dihydrogen phosphate)	O[C@H](C=O)C(=O)COP(O)(O)=O	3-dehydro-L-erythrose 4-phosphate	3-keto-L-erythrose 4-phosphate		chebi:17478		pmid	163226;	;formula	C4H7O7P
chebi:48320				adamantan-1-aminium		152.25666	InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/p+1	adamantan-1-aminium	[NH3+]C12CC3CC(CC(C3)C1)C2	DKNWSYNQZKUICI-UHFFFAOYSA-O	C10H18N				gmelin	601974;	;formula	C10H18N
chebi:61559				D-psicose 6-phosphate		D-allulose 6-phosphate	D-psicose 6-(dihydrogen phosphate)	6-O-phosphonato-D-psicose	260.13580	GSXOAOHZAIYLCY-NGJCXOISSA-N	OCC(=O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O	C6H13O9P	InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5+,6-/m1/s1				cas	4300-29-2;	;formula	C6H13O9P
chebi:114385				1-azepanyl-[4-[(phenylthio)methyl]phenyl]methanone		InChI=1S/C20H23NOS/c22-20(21-14-6-1-2-7-15-21)18-12-10-17(11-13-18)16-23-19-8-4-3-5-9-19/h3-5,8-13H,1-2,6-7,14-16H2	C20H23NOS	325.470	C1CCCN(CC1)C(=O)C2=CC=C(C=C2)CSC3=CC=CC=C3	NNLHCQFFYNKDGS-UHFFFAOYSA-N		chebi:22702		lincs	LSM-25845;	;formula	C20H23NOS
chebi:128459				valienol 1-phosphate		valienol 1-monophosphate	(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl dihydrogen phosphate	InChI=1S/C7H13O8P/c8-2-3-1-4(15-16(12,13)14)6(10)7(11)5(3)9/h1,4-11H,2H2,(H2,12,13,14)/t4-,5+,6-,7-/m0/s1	YLYKAEKEKWAWLH-VZFHVOOUSA-N	C7H13O8P	256.147	[C@@H]1([C@@H]([C@H]([C@H](C=C1CO)OP(O)(O)=O)O)O)O				reaxys	21164348;	;metacyc	CPD-18786;	;formula	C7H13O8P;	;pmid	20981366
chebi:68270				6-hydroxy platensimycin A1 methyl ester		YFIXEYMGWRRNJF-MCOUNYMXSA-N	InChI=1S/C24H27NO9/c1-22(6-5-15(28)25-16-12(26)4-3-11(17(16)29)20(31)32)18-14-7-10-8-24(18,9-13(27)19(22)30)21(33)23(10,2)34-14/h3-4,9-10,14,18,21,26-27,29,33H,5-8H2,1-2H3,(H,25,28)(H,31,32)/t10-,14+,18+,21+,22+,23-,24+/m1/s1	C24H27NO9	473.47250	[H][C@]12C[C@]3([H])O[C@@]1(C)[C@H](O)[C@@]1(C2)C=C(O)C(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[C@]31[H]		chebi:25389		pmid	21214253;	;formula	C24H27NO9
chebi:58447				isovitexin-7-olate		OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1	431.36960	MYXNWGACZJSMBT-VJXVFPJBSA-M	InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/p-1/t14-,17-,19+,20-,21+/m1/s1	(1S)-1,5-anhydro-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol	C21H19O10				metacyc	ISOVITEXIN;	;formula	C21H19O10
chebi:115781				(4R,7S,8S)-14-(ethylsulfonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C23H38N4O6S	InChI=1S/C23H38N4O6S/c1-7-11-24-23(29)27-13-16(3)21(32-6)14-26(5)22(28)19-12-18(25-34(30,31)8-2)9-10-20(19)33-15-17(27)4/h9-10,12,16-17,21,25H,7-8,11,13-15H2,1-6H3,(H,24,29)/t16-,17+,21+/m0/s1	YMYKUEFQMUUFAJ-CSODHUTKSA-N	498.638	CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@H]1C)C)OC)C		chebi:24995		lincs	LSM-27238;	;formula	C23H38N4O6S
chebi:113218				4-amino-N-(2-furanyl)benzamide		C11H10N2O2	202.210	InChI=1S/C11H10N2O2/c12-9-5-3-8(4-6-9)11(14)13-10-2-1-7-15-10/h1-7H,12H2,(H,13,14)	C1=COC(=C1)NC(=O)C2=CC=C(C=C2)N	OPUZLTHGCQFFAG-UHFFFAOYSA-N		chebi:22495		lincs	LSM-24629;	;formula	C11H10N2O2
chebi:38036				sulfobenzoate		sulfobenzoates		chebi:22718		
chebi:52426		chebi:12192	chebi:52420		6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate		C12H22NO12P	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2OP(O)(=O)O[C@@H]12	403.27630	(3aS,4R,5S,6S,7R,7aR)-2,5,6,7-tetrahydroxy-2-oxidohexahydro-1,3,2-benzodioxaphosphol-4-yl 2-amino-2-deoxy-alpha-D-glucopyranoside	ZULNQPCZALKHMF-LBZOJLJLSA-N	6-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-1D-myo-inositol 1,2-(hydrogen phosphate)	InChI=1S/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12-/m1/s1	6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate		chebi:35373		cas	140391-24-8;	;kegg	C16070;	;pmid	7521581	7679286;	;formula	403.27630	C12H22NO12P;	;reaxys	5458640
chebi:75802				kaempferol 5-O-beta-D-glucopyranoside		448.37690	C21H20O11	3,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl beta-D-glucopyranoside	OC[C@H]1O[C@@H](Oc2cc(O)cc3oc(-c4ccc(O)cc4)c(O)c(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)31-12-6-10(24)5-11-14(12)16(26)18(28)20(30-11)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1	ZSDLSQASILNAAH-HMGRVEAOSA-N		chebi:28802	chebi:22798		reaxys	11227163;	;formula	C21H20O11;	;pmid	19149257
chebi:107353				4-(3-bromophenyl)-7-methyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazine		NUKHSIDVEMUYCP-UHFFFAOYSA-N	InChI=1S/C19H15BrN4/c1-12-6-8-16(9-7-12)24-11-17-18(23-24)13(2)21-22-19(17)14-4-3-5-15(20)10-14/h3-11H,1-2H3	CC1=CC=C(C=C1)N2C=C3C(=N2)C(=NN=C3C4=CC(=CC=C4)Br)C	379.253	C19H15BrN4				lincs	LSM-18707;	;formula	C19H15BrN4
chebi:32523				D-histidinate(1-)		InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p-1/t5-/m1/s1	HNDVDQJCIGZPNO-RXMQYKEDSA-M	D-histidine monoanion	154.14660	N[C@H](Cc1c[nH]cn1)C([O-])=O	hydrogen D-histidinate	D-histidinate(1-)	(2R)-2-amino-3-(1H-imidazol-4-yl)propanoate	C6H8N3O2		chebi:32529		beilstein	7251557;	;gmelin	774476;	;formula	C6H8N3O2
chebi:108822				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide		C31H37N3O8S	AELUQFUEWCFKFM-HNMNOHOESA-N	InChI=1S/C31H37N3O8S/c1-20-15-34(21(2)18-35)31(36)25-6-5-7-26(32-43(37,38)24-11-9-23(39-4)10-12-24)30(25)42-29(20)17-33(3)16-22-8-13-27-28(14-22)41-19-40-27/h5-14,20-21,29,32,35H,15-19H2,1-4H3/t20-,21+,29-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	611.708		chebi:35358		lincs	LSM-20221;	;formula	C31H37N3O8S
chebi:1215				2-Methylquinoline-3,4-diol		2-Methylquinoline-3,4-diol	InChI=1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)	175.184	FSCXZVPPDJYLDD-UHFFFAOYSA-N	Cc1nc2ccccc2c(O)c1O	C10H9NO2				pdbechem	HQD;	;kegg	C06331;	;formula	C10H9NO2
chebi:71705				phosphatidylethanolamine 30:1		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	C35H68NO8P	PE 30:1	phosphatidylethanolamine(30:1)	PE(30:1)		chebi:64612		formula	C35H68NO8P
chebi:100303				LSM-11678		InChI=1S/C37H46N4O4/c1-25-21-41(26(2)23-42)37(44)35-34(30-18-12-13-19-31(30)40(35)6)29-17-11-10-16-28(29)24-45-33(25)22-39(5)36(43)32(38(3)4)20-27-14-8-7-9-15-27/h7-19,25-26,32-33,42H,20-24H2,1-6H3/t25-,26-,32+,33-/m0/s1	C37H46N4O4	UJZHWGMAKJZUOC-HUUCPIIISA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H](CC4=CC=CC=C4)N(C)C)C5=CC=CC=C5N2C)[C@@H](C)CO	610.787				lincs	LSM-11678;	;formula	C37H46N4O4
chebi:109635				3,5,7-trimethyl-N-[4-morpholinyl(sulfanylidene)methyl]-1-adamantanecarboxamide		CC12CC3(CC(C1)(CC(C3)(C2)C)C(=O)NC(=S)N4CCOCC4)C	InChI=1S/C19H30N2O2S/c1-16-8-17(2)10-18(3,9-16)13-19(11-16,12-17)14(22)20-15(24)21-4-6-23-7-5-21/h4-13H2,1-3H3,(H,20,22,24)	350.521	C19H30N2O2S	WTOMJIJRSMZRED-UHFFFAOYSA-N				lincs	LSM-21063;	;formula	C19H30N2O2S
chebi:63273		chebi:67180		UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose		InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/t6-,8-,10-,11-,12-,13+,14-,15-,16-/m1/s1	uridine 5'-[3-(2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucopyranosyl) dihydrogen diphosphate]	4-amino-4,6-dideoxy-N-acetyl-alpha-D-glucosamine	UDP-2-acetamido-4-amino-2,4,6-trideoxyglucose	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N	590.36950	C17H28N4O15P2	FUUMLYWEEZBCQR-UINYWEPJSA-N		chebi:16549		pdbechem	UD4;	;kegg	C04630;	;pmid	16286454;	;formula	C17H28N4O15P2
chebi:61754				alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap-OPr		alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha-OPr	FLAPISCIYDFYOT-MCPWQSSHSA-N	propyl 2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-rhamnopyranoside	CCCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	propyl 2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-alpha-L-mannopyranoside	propyl 3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-O-(alpha-L-rhamnopyranosyl)-alpha-L-rhamnopyranoside	InChI=1S/C23H41NO14/c1-5-6-33-23-20(38-22-18(32)17(31)13(27)8(2)34-22)19(14(28)9(3)35-23)37-21-12(24-10(4)26)16(30)15(29)11(7-25)36-21/h8-9,11-23,25,27-32H,5-7H2,1-4H3,(H,24,26)/t8-,9-,11+,12+,13-,14-,15+,16+,17+,18+,19+,20+,21-,22-,23+/m0/s1	C23H41NO14	555.56990	propyl N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-rhamnosyl-(1->2)]-alpha-L-rhamnoside				reaxys	4773842;	;formula	C23H41NO14;	;pmid	10723608	8593633	7577958	1878877	1423345
chebi:87844				2-phytyl-1,4-dihydroxynaphthalene		demethylphylloquinol	InChI=1S/C30H46O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24,31-32H,8-16,20H2,1-5H3/b25-19+/t23-,24-/m1/s1	438.686	2-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-diol	AEFNZGGBWOQYID-KQPZCCJBSA-N	C30H46O2	2-phytylnaphthalene-1,4-diol	C=12C(O)=CC(=C(C1C=CC=C2)O)C\\C=C(\\CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)/C	2-phytyl-1,4-naphthoquinol				metacyc	CPD-12830;	;formula	C30H46O2
chebi:28424		chebi:5211	chebi:27558	chebi:21918	chebi:21151	chebi:7536	chebi:71174		alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide		(Gal)1 (Glc)1 (Neu5Ac)2 (Cer)1	GD3 ganglioside	C53H90N3O29R	disialoganglioside GD3	NeuAc-alpha2->8NeuAc2->3LacCer	CD60a	alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramides	NeuAc-alpha2->8NeuAc2->3Gal-beta1->4Glc-beta1->1'Cer	alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	GD3	NeuAc-alpha2->8NeuAc-alpha2->3Gal-beta1->4Glc-beta1->1'Cer	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO	NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4Glcbeta1-1'Cer	alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-glucosyl-1,1'-ceramide	Ganglioside GD3	NeuAc(alpha2-8)NeuAc(alpha2-3)Gal(beta1-4)Glc(beta1-1)Cer	NeuGc2-GD3		chebi:36544		kegg	G00113	C06133;	;pmid	12032669	16434401	16341241	3292056	7693874	12058281	3742610	12019315	21149694	17043769	1371229	15896784	12770783	6206564	12950986	2604027	25748038	19726417	6362854	21376640	28424	16081368	6204642	15207324;	;formula	C53H90N3O29R
chebi:89652				PC(16:1(9Z)/P-16:0)		GPCho(16:1/16:0)	PC aa C32:1	716.025	C40H78NO7P	[2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(9Z)-hexadec-9-enoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	GPCho(16:1w7/16:0)	Phosphatidylcholine(32:1)	C(C(COC(CCCCCCC/C=C\\CCCCCC)=O)O/C=C\\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-39(38-48-49(43,44)47-36-34-41(3,4)5)37-46-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,32,35,39H,6-16,18,20-31,33-34,36-38H2,1-5H3/b19-17-,35-32-	GPCho(16:1n7/16:0)	Lecithin	PC(16:1/16:0)	Phosphatidylcholine(16:1w7/16:0)	Phosphatidylcholine(16:1/16:0)	GPCho(32:1)	KQAIGMPEJCAVJO-JVTCOHPVSA-N	PC(16:1w7/16:0)	PC(32:1)	PC(16:1n7/16:0)	1-Palmitoleoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine	Phosphatidylcholine(16:1n7/16:0)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08027;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C40H78NO7P;	;pmid	24023812
chebi:120315				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]-4-pyridinecarboxamide		COCC1=CN(N=N1)CC[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CC=NC=C3	InChI=1S/C18H25N5O4/c1-26-12-14-10-23(22-21-14)9-6-15-2-3-16(17(11-24)27-15)20-18(25)13-4-7-19-8-5-13/h4-5,7-8,10,15-17,24H,2-3,6,9,11-12H2,1H3,(H,20,25)/t15-,16+,17-/m0/s1	FBXATGIHHFZDOF-BBWFWOEESA-N	C18H25N5O4	375.423				lincs	LSM-31758;	;formula	C18H25N5O4
chebi:97350				4-chloro-N-[(2S,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		C23H32Cl2N2O4S	InChI=1S/C23H32Cl2N2O4S/c1-17(13-27(18(2)16-28)14-19-7-5-6-8-22(19)25)23(31-4)15-26(3)32(29,30)21-11-9-20(24)10-12-21/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18-,23+/m0/s1	503.484	JYNGQINEBKOLSY-IUKKYPGJSA-N	C[C@@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC		chebi:35358		lincs	LSM-8729;	;formula	C23H32Cl2N2O4S
chebi:106467				N-[(4R,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C23H38N4O6S/c1-8-34(30,31)24-18-9-10-20-19(11-18)23(29)26(6)13-21(32-7)16(2)12-27(17(3)15-33-20)22(28)14-25(4)5/h9-11,16-17,21,24H,8,12-15H2,1-7H3/t16-,17+,21+/m0/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CN(C)C)C	C23H38N4O6S	DYVIHJNOYXUPHK-CSODHUTKSA-N	498.638		chebi:24995		lincs	LSM-17826;	;formula	C23H38N4O6S
chebi:108550				4-[2-(3-fluorophenyl)-5-methyl-7-pyrazolo[1,5-a]pyrimidinyl]morpholine		C17H17FN4O	InChI=1S/C17H17FN4O/c1-12-9-17(21-5-7-23-8-6-21)22-16(19-12)11-15(20-22)13-3-2-4-14(18)10-13/h2-4,9-11H,5-8H2,1H3	CC1=NC2=CC(=NN2C(=C1)N3CCOCC3)C4=CC(=CC=C4)F	312.342	ANDWDBBSDJPBJE-UHFFFAOYSA-N				lincs	LSM-19924;	;formula	C17H17FN4O
chebi:53288				poly(triphenylamine) macromolecule		poly(triphenylamine)	PTPA	polytriphenylamine	poly(triphenyl amine)	(C20H19N)n	poly[1,4-phenylene(phenylimino)-1,4-phenylene]				formula	(C20H19N)n
chebi:133481				desmethylnaproxen(1-)		desmethylnaproxen anion	C1=CC(=CC2=C1C=C(C=C2)[C@@H](C(=O)[O-])C)O	(2S)-2-(6-hydroxynaphthalen-2-yl)propanoate	215.225	XWJUDDGELKXYNO-QMMMGPOBSA-M	InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16)/p-1/t8-/m0/s1	C13H11O3		chebi:35757		formula	C13H11O3
chebi:106374				LSM-17733		502.625	InChI=1S/C26H34N2O6S/c1-5-6-20-9-12-25-23(13-20)34-24(18(2)14-28(19(3)17-29)35(25,32)33)16-27(4)15-21-7-10-22(11-8-21)26(30)31/h5-13,18-19,24,29H,14-17H2,1-4H3,(H,30,31)/t18-,19+,24+/m1/s1	C26H34N2O6S	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)CC3=CC=C(C=C3)C(=O)O)C)[C@@H](C)CO	HCERARMSZYIAOP-IMWIBFENSA-N		chebi:22723		lincs	LSM-17733;	;formula	C26H34N2O6S
chebi:63316				potassium formate		HCOOK	potassium formiate	Formic acid, K salt	HCO2K	CHKO2	[K+].[H]C([O-])=O	potassium formate	84.11570	WFIZEGIEIOHZCP-UHFFFAOYSA-M	InChI=1S/CH2O2.K/c2-1-3;/h1H,(H,2,3);/q;+1/p-1				wikipedia	Potassium_formate;	;cas	590-29-4;	;formula	CHKO2;	;beilstein	3623272;	;patent	CN101589014	US2010087678;	;pmid	19091320	18412389	19775157;	;reaxys	3623272
chebi:129395				2-[(3S,6aS,8R,10aS)-1-(4-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide		PDXXVQHGAUJVJX-OVNVTHAWSA-N	InChI=1S/C24H27Cl3N2O6S/c25-16-2-5-19(6-3-16)36(32,33)29-12-17(30)13-34-14-23-22(29)8-4-18(35-23)10-24(31)28-11-15-1-7-20(26)21(27)9-15/h1-3,5-7,9,17-18,22-23,30H,4,8,10-14H2,(H,28,31)/t17-,18+,22-,23+/m0/s1	C24H27Cl3N2O6S	C1C[C@H]2[C@@H](COC[C@H](CN2S(=O)(=O)C3=CC=C(C=C3)Cl)O)O[C@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl	577.907		chebi:35358		lincs	LSM-40946;	;formula	C24H27Cl3N2O6S
chebi:84331				N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid zwitterion		C7H11N3O4	NC(=O)\\C=C\\C(=O)NC[C@H]([NH3+])C([O-])=O	(2S)-3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-2-azaniumylpropanoate	InChI=1S/C7H11N3O4/c8-4(7(13)14)3-10-6(12)2-1-5(9)11/h1-2,4H,3,8H2,(H2,9,11)(H,10,12)(H,13,14)/b2-1+/t4-/m0/s1	(2E)-4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxobut-2-enoate	201.17990	TXNRYTCUNXUNFH-QPHDTYRISA-N	N(3)-fumaramoyl-(S)-2,3-diaminopropanoate		chebi:59869		pmid	19807062;	;formula	C7H11N3O4
chebi:73340				4-DAMP methiodide		451.34110	4-DAMP methyliodide	4-(2,2-diphenylacetoxy)-1,1-dimethylpiperidinium iodide	C21H26INO2	4-((Diphenylacetyl)oxy)-1,1-dimethylpiperidinium iodide	1,1-dimethyl-4-diphenylacetoxypiperidinium iodide	4-DAMP iodide	[I-].C[N+]1(C)CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1	WWJHRSCUAQPFQO-UHFFFAOYSA-M	InChI=1S/C21H26NO2.HI/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-12,19-20H,13-16H2,1-2H3;1H/q+1;/p-1	4-diphenylacetoxy-N-methylpiperidine methiodide	N,N-dimethyl-4-(diphenylacetoxy)piperidinium iodide				cas	1952-15-4;	;pmid	22001099	20555412	23597562	23022322	23227858	21068480;	;formula	C21H26INO2;	;reaxys	3804196
chebi:35835				tetraarsenic(1+)		tetrahedro-tetraarsenic(1+)	[As4](+)	InChI=1S/As4/c1-2-3(1)4(1)2/q+1	[Td-(13)-Delta(4)-closo]tetraarsenic(1+)	As4	299.68640	As4(+)	ZHDCJBVYMJTAMR-UHFFFAOYSA-N	[As]12[As]3[As]1[As+]23		chebi:35833		cas	73145-35-4;	;gmelin	532707;	;formula	As4
chebi:25619				2-nitrobenzoate		InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)/p-1	2-nitrobenzoate	C7H4NO4	[O-]C(=O)c1ccccc1[N+]([O-])=O	SLAMLWHELXOEJZ-UHFFFAOYSA-M	166.11100	o-Nitrobenzoate		chebi:25552		beilstein	1877429;	;um-bbd_compid	c0771;	;formula	C7H4NO4
chebi:106599				N-[(5R,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		C24H31N5O5	469.534	InChI=1S/C24H31N5O5/c1-15-12-29(17(3)30)16(2)14-34-21-10-18(27-23(31)20-11-25-8-9-26-20)6-7-19(21)24(32)28(4)13-22(15)33-5/h6-11,15-16,22H,12-14H2,1-5H3,(H,27,31)/t15-,16-,22+/m1/s1	OXKAOHVNWAVCBO-MCFFVMPBSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C		chebi:24995		lincs	LSM-17957;	;formula	C24H31N5O5
chebi:76083				oleoyl-sn-glycero-3-phosphocholine		oleoyllysophosphatidylcholine	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	C26H52NO7P	521.3481151	(9Z)-octadecenoyl-glycero-3-phosphocholine		chebi:84465	chebi:64566		formula	C26H52NO7P
chebi:94282				1-(4-chlorophenyl)-6-[(4-methylphenyl)methyl]-3-[oxo(thiophen-2-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one		InChI=1S/C23H16ClN5O2S/c1-14-4-6-15(7-5-14)13-18-22(31)25-23-28(17-10-8-16(24)9-11-17)27-21(29(23)26-18)20(30)19-3-2-12-32-19/h2-12H,13H2,1H3	YDXQNOXNHVRHQT-UHFFFAOYSA-N	461.925	C23H16ClN5O2S	CC1=CC=C(C=C1)CC2=NN3C(=NN(C3=NC2=O)C4=CC=C(C=C4)Cl)C(=O)C5=CC=CS5				lincs	LSM-4909;	;formula	C23H16ClN5O2S
chebi:57560		chebi:13652		long-chain fatty acid anion		[O-]C([*])=O	a long-chain fatty acid	CO2R	a long-chain carboxylate	long-chain fatty acid anions		chebi:28868		formula	CO2R
chebi:79018				ascr#9		4R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-valeric acid	C11H20O6	InChI=1S/C11H20O6/c1-6(3-4-10(14)15)16-11-9(13)5-8(12)7(2)17-11/h6-9,11-13H,3-5H2,1-2H3,(H,14,15)/t6-,7+,8-,9-,11-/m1/s1	248.27290	C[C@H](CCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	(4R)-4-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]valeric acid	NZMXMOQNHSVRAJ-WNPHYYBUSA-N	4R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-pentanoic acid	(4R)-4-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]pentanoic acid		chebi:25384		cas	1186217-42-4;	;smid	ascr%239%0D;	;pmid	22253572	19174521	22239548	23161728	23689506	22503501;	;formula	C11H20O6;	;reaxys	22233381
chebi:86504				1-hexadecyl-2-[(11Z,14Z)-eicosadienoyl]-sn-glycero-3-phosphocholine		ZYLPVUZBZNMVMR-ZBBHDILGSA-N	InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,43H,6-13,15,17-19,21,23-42H2,1-5H3/b16-14-,22-20-/t43-/m1/s1	(2R)-3-(hexadecyloxy)-2-{[(11Z,14Z)-icosa-11,14-dienoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(O-16:0/20:2(11Z,14Z))	CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\\C=C/C\\C=C/CCCCC	C44H86NO7P	772.12990		chebi:36702	chebi:67065		formula	C44H86NO7P;	;lipid_maps_instance	LMGP01020188
chebi:67118				UDP-alpha-D-galactofuranose		[H][C@]1(O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@H](O)CO	ZQLQOXLUCGXKHS-SIAUPFDVSA-N	InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/t5-,6-,8-,9-,10-,11-,12+,13-,14-/m1/s1	UDP-D-galacto-1,4-furanose	C15H24N2O17P2	uridine 5'-[3-(alpha-D-galactofuranosyl) dihydrogen diphosphate]	566.30180	UDP-alpha-D-galacto-1,4-furanose		chebi:18251		kegg	C03733;	;reaxys	8528173;	;pmid	11483049	5124813	17557881;	;formula	C15H24N2O17P2;	;metacyc	UDP-D-GALACTO-14-FURANOSE
chebi:96536				LSM-7915		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C30H36N2O4S/c1-23-19-32(24(2)22-33)37(34,35)30-17-16-26(15-14-25-10-6-4-7-11-25)18-28(30)36-29(23)21-31(3)20-27-12-8-5-9-13-27/h4-18,23-24,29,33H,19-22H2,1-3H3/t23-,24+,29-/m1/s1	PPFWZCPDKUHMOP-UAABGXCFSA-N	C30H36N2O4S	520.685				lincs	LSM-7915;	;formula	C30H36N2O4S
chebi:119623				3-cyclopentyl-1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@H]1CN(C)C(=O)NC4CCCC4)[C@@H](C)CO	AOAVRGNJVMAOBU-IMWIBFENSA-N	C26H36N4O5S	InChI=1S/C26H36N4O5S/c1-18-15-30(19(2)17-31)36(33,34)25-11-10-20(21-7-6-12-27-14-21)13-23(25)35-24(18)16-29(3)26(32)28-22-8-4-5-9-22/h6-7,10-14,18-19,22,24,31H,4-5,8-9,15-17H2,1-3H3,(H,28,32)/t18-,19+,24+/m1/s1	516.655		chebi:35618		lincs	LSM-31069;	;formula	C26H36N4O5S
chebi:35803				nitrosamine		N2OR2	nitrosamines	44.01280	N-Nitroso amines	[*]N([*])N=O				wikipedia	Nitrosamine;	;formula	N2OR2
chebi:44215		chebi:44281	chebi:13393	chebi:44214		NAD zwitterion		InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] hydrogen diphosphate}	coenzyme I	NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	DPN	cozymase I	C21H27N7O14P2	BAWFJGJZGIEFAR-NNYOXOHSSA-N	codehydrogenase I	nadide	NICOTINAMIDE-ADENINE-DINUCLEOTIDE	663.42538	diphosphopyridine nucleotide		chebi:13389		cas	53-84-9;	;beilstein	3584133;	;pdbechem	NAH	NAD;	;gmelin	684343;	;formula	C21H27N7O14P2	663.42538
chebi:118552				2-cyclopropyl-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-oxanyl]acetamide		InChI=1S/C15H23F3N2O4/c16-15(17,18)8-19-13(22)6-10-3-4-11(12(7-21)24-10)20-14(23)5-9-1-2-9/h9-12,21H,1-8H2,(H,19,22)(H,20,23)/t10-,11-,12-/m0/s1	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NCC(F)(F)F)CO)NC(=O)CC2CC2	KNGQQLYZZKCBQO-SRVKXCTJSA-N	352.350	C15H23F3N2O4				lincs	LSM-30001;	;formula	C15H23F3N2O4
chebi:43489				benzyl [(1S)-1-\{[2-(\{2-[(1S)-1-\{[(benzyloxy)carbonyl]amino\}-3-methylbutyl]-1,3-thiazol-4-yl\}carbonyl)hydrazino]carbonyl\}-3-methylbutyl]carbamate		C31H39N5O6S	N-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-3-METHYLBUTYL]THIAZOL-4-YLCARBONYL]-N'-(BENZYLOXYCARBONYL-L-LEUCINYL)HYDRAZIDE	609.73746	benzyl [(1S)-1-{[2-({2-[(1S)-1-{[(benzyloxy)carbonyl]amino}-3-methylbutyl]-1,3-thiazol-4-yl}carbonyl)hydrazino]carbonyl}-3-methylbutyl]carbamate (non-preferred name)		chebi:23003	chebi:35363		pdbechem	IN6;	;formula	C31H39N5O6S
chebi:89292				PC(20:3(8Z,11Z,14Z)/18:1(9Z))		PC aa C38:4	Lecithin	Phosphatidylcholine(20:3w6/18:1w9)	InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h14,16,20-22,24-26,44H,6-13,15,17-19,23,27-43H2,1-5H3/b16-14-,22-20-,24-21-,26-25-/t44-/m1/s1	Phosphatidylcholine(20:3n6/18:1n9)	GPCho(20:3n6/18:1n9)	Phosphatidylcholine(38:4)	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	(2-{[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(20:3w6/18:1w9)	SLKDYSINLYWLQQ-IGMUWBMCSA-N	GPCho(20:3/18:1)	810.137	PC(20:3n6/18:1n9)	1-Homo-gamma-linolenoyl-2-oleoyl-sn-glycero-3-phosphocholine	1-Homo-g-linolenoyl-2-oleoyl-sn-glycero-3-phosphocholine	PC(38:4)	C46H84NO8P	Phosphatidylcholine(20:3/18:1)	GPCho(38:4)	GPCho(20:3w6/18:1w9)	PC(20:3/18:1)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08401;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO8P;	;pmid	24023812
chebi:98290				2-[(2S,3R,6R)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(3-morpholin-4-ylpropyl)acetamide		C21H30FN3O6S	C1COCCN1CCCNC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3F	InChI=1S/C21H30FN3O6S/c22-17-4-1-2-5-20(17)32(28,29)24-18-7-6-16(31-19(18)15-26)14-21(27)23-8-3-9-25-10-12-30-13-11-25/h1-2,4-7,16,18-19,24,26H,3,8-15H2,(H,23,27)/t16-,18+,19+/m0/s1	XLDWFJCTUAPIOT-QXAKKESOSA-N	471.545		chebi:35358		lincs	LSM-9669;	;formula	C21H30FN3O6S
chebi:110457				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		C18H26N2O6S	CCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	XIBRYEMUGCVBEH-CAGXHZNZSA-N	398.476	InChI=1S/C18H26N2O6S/c1-3-6-19-17(22)9-12-8-14-13-7-11(20-27(2,23)24)4-5-15(13)26-18(14)16(10-21)25-12/h4-5,7,12,14,16,18,20-21H,3,6,8-10H2,1-2H3,(H,19,22)/t12-,14-,16+,18+/m1/s1		chebi:35358		lincs	LSM-21904;	;formula	C18H26N2O6S
chebi:70838				isoheptadecanoate		CC(C)CCCCCCCCCCCCCC([O-])=O	269.44270	InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/p-1	15-methylhexadecanoate	15-methylpalmitate	IIUXHTGBZYEGHI-UHFFFAOYSA-M	C17ISO	C17H33O2		chebi:67013	chebi:78124	chebi:57560	chebi:58953		pmid	15340492	18676815;	;formula	C17H33O2;	;lipid_maps_instance	LMFA01020012
chebi:92320				2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-2-enyl]amino]benzoic acid		InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)	327.332	NZHGWWWHIYHZNX-UHFFFAOYSA-N	COC1=C(C=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O)OC	C18H17NO5		chebi:48470	chebi:23247		lincs	LSM-2388;	;formula	C18H17NO5
chebi:93698				N-(1-cyano-4-piperidinyl)-4-(trifluoromethyl)benzenesulfonamide		C1CN(CCC1NS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C#N	333.331	WVLSSZNMLRMRCB-UHFFFAOYSA-N	C13H14F3N3O2S	InChI=1S/C13H14F3N3O2S/c14-13(15,16)10-1-3-12(4-2-10)22(20,21)18-11-5-7-19(9-17)8-6-11/h1-4,11,18H,5-8H2		chebi:35358		lincs	LSM-4182;	;formula	C13H14F3N3O2S
chebi:76230				meclofenamic acid(1-)		C14H10Cl2NO2	SBDNJUWAMKYJOX-UHFFFAOYSA-M	Cc1ccc(Cl)c(Nc2ccccc2C([O-])=O)c1Cl	InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)/p-1	meclofenamate	295.14100	2-[(2,6-dichloro-3-methylphenyl)amino]benzoate		chebi:35757		formula	C14H10Cl2NO2
chebi:18130		chebi:20617	chebi:12149	chebi:2111		(-)-5-oxo-1,2-campholide		(1R,5R)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octane-3,6-dione	UDJVKSCOEHSXBZ-QUBYGPBYSA-N	5-Oxo-1,2-campholide	C10H14O3	InChI=1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m0/s1	(-)-5-oxo-1,2-campholide	182.21636	CC1(C)[C@H]2CC(=O)O[C@]1(C)CC2=O		chebi:66953		kegg	C02952;	;formula	C10H14O3;	;lipid_maps_instance	LMPR0102120042
chebi:68033				Eusynstyelamide E		NCCCCNC(=O)[C@@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCNC(N)=N	InChI=1S/C31H38Br2N8O4/c32-19-5-7-21-18(16-39-24(21)13-19)15-30(44)26(23-17-40-25-14-20(33)6-8-22(23)25)31(45,27(42)37-10-2-1-9-34)41(28(30)43)12-4-3-11-38-29(35)36/h5-8,13-14,16-17,26,39-40,44-45H,1-4,9-12,15,34H2,(H,37,42)(H4,35,36,38)/t26-,30+,31+/m1/s1	UZCOIZGXRQQQCW-JZRGNDHQSA-N	(2S,3R,4S)-N-(4-aminobutyl)-3-(6-bromo-1H-indol-3-yl)-4-[(6-bromo-1H-indol-3-yl)methyl]-1-[4-(diaminomethylideneamino)butyl]-2,4-dihydroxy-5-oxopyrrolidine-2-carboxamide	746.49300	C31H38Br2N8O4		chebi:22475		pmid	21370896;	;formula	C31H38Br2N8O4
chebi:29127				cytosine glycol		NC1=NC(=O)NC(O)C1O	KJFJEAILAVCIQJ-UHFFFAOYSA-N	InChI=1S/C4H7N3O3/c5-2-1(8)3(9)7-4(10)6-2/h1,3,8-9H,(H3,5,6,7,10)	C4H7N3O3	cytosine glycol	145.11680	4-amino-5,6-dihydroxy-5,6-dihydropyrimidin-2(1H)-one				cas	13484-98-5;	;formula	C4H7N3O3
chebi:85376				N-octanoylsphingosine 1-phosphate(2-)		InChI=1S/C26H52NO6P/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(28)24(23-33-34(30,31)32)27-26(29)22-20-17-8-6-4-2/h19,21,24-25,28H,3-18,20,22-23H2,1-2H3,(H,27,29)(H2,30,31,32)/p-2/b21-19+/t24-,25+/m0/s1	VSSNYUXSRXINIP-WRBRXSDHSA-L	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(=O)CCCCCCC	C26H50NO6P	503.65320	N-(octanoyl)-sphing-4-enine-1-phosphate	N-octanoylsphing-4-enine 1-phosphate(2-)	(2S,3R,4E)-3-hydroxy-2-(octanoylamino)octadec-4-en-1-yl phosphate		chebi:57674		pmid	23863933;	;formula	C26H50NO6P
chebi:116589				4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid		UCPCNLOLCYTUOE-UHFFFAOYSA-N	InChI=1S/C11H10N2O3/c1-7-6-10(14)13(12-7)9-4-2-8(3-5-9)11(15)16/h2-6,12H,1H3,(H,15,16)	C11H10N2O3	218.209	CC1=CC(=O)N(N1)C2=CC=C(C=C2)C(=O)O				lincs	LSM-28044;	;formula	C11H10N2O3
chebi:120515				[5-[(2-methylphenyl)sulfonylmethyl]-2-furanyl]-[4-(2-pyrimidinyl)-1-piperazinyl]methanone		C21H22N4O4S	CC1=CC=CC=C1S(=O)(=O)CC2=CC=C(O2)C(=O)N3CCN(CC3)C4=NC=CC=N4	GWQLLHKETFNQCK-UHFFFAOYSA-N	426.491	InChI=1S/C21H22N4O4S/c1-16-5-2-3-6-19(16)30(27,28)15-17-7-8-18(29-17)20(26)24-11-13-25(14-12-24)21-22-9-4-10-23-21/h2-10H,11-15H2,1H3				lincs	LSM-31958;	;formula	C21H22N4O4S
chebi:28930		chebi:22269	chebi:2491		adonitoxin		InChI=1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1	Adonitoxigenin 3-O-alpha-L-rhamnoside	ARANEVHRNOGYRH-BBNLJEPRSA-N	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C=O	3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-14,16beta-dihydroxy-19-oxo-5beta-card-20(22)-enolide	550.63778	C29H42O10	Adonitoxin		chebi:27848		cas	17651-61-5;	;knapsack	C00003599;	;formula	C29H42O10
chebi:66101				jacarelhyperol A		CC(C)(O)[C@@H]1Oc2cc(O)c3c(oc4c(O)c(O)ccc4c3=O)c2[C@H]1Oc1ccc2c(oc3c4C=CC(C)(C)Oc4cc(O)c3c2=O)c1O	rel-6,11-dihydroxy-3,3-dimethyl-10-{[(1R,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydro-6H-furo[2,3-c]xanthen-1-yl]oxy}-3H,7H-pyrano[2,3-c]xanthen-7-one	InChI=1S/C36H28O13/c1-35(2)10-9-13-20(49-35)11-17(38)22-25(40)15-6-8-19(28(43)31(15)47-29(13)22)45-33-24-21(46-34(33)36(3,4)44)12-18(39)23-26(41)14-5-7-16(37)27(42)30(14)48-32(23)24/h5-12,33-34,37-39,42-44H,1-4H3/t33-,34-/m1/s1	C36H28O13	rel-10-{[(1S,2S)-1,2-dihydro-5,9,10-trihydroxy-2-(1-hydroxy-1-methylethyl)-6-oxo-6H-furo[2,3-c]xanthene-1-yl]oxy}-6,11-dihydroxy-3,3-dimethyl-3H,7H-pyrano[2,3-c]xanthen-7-one	TVTKQGIMDPXDNX-KKLWWLSJSA-N	668.59970		chebi:71238		pmid	25241619	11914965;	;formula	C36H28O13;	;reaxys	9464768
chebi:110549				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC3=CC=CC=C3	ZQKSOPNYGIRHEN-CUVVAGTFSA-N	467.601	InChI=1S/C27H37N3O4/c1-19-16-30(14-13-22-9-7-6-8-10-22)20(2)18-34-25-12-11-23(28-21(3)31)15-24(25)27(32)29(4)17-26(19)33-5/h6-12,15,19-20,26H,13-14,16-18H2,1-5H3,(H,28,31)/t19-,20-,26+/m0/s1	C27H37N3O4		chebi:24995		lincs	LSM-21996;	;formula	C27H37N3O4
chebi:110224				2-[(1S,3R,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		C28H35N3O6	COC1=CC=C(C=C1)CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5	InChI=1S/C28H35N3O6/c1-35-20-9-6-17(7-10-20)15-29-26(33)14-21-13-23-22-12-19(31-28(34)30-18-4-2-3-5-18)8-11-24(22)37-27(23)25(16-32)36-21/h6-12,18,21,23,25,27,32H,2-5,13-16H2,1H3,(H,29,33)(H2,30,31,34)/t21-,23-,25+,27+/m1/s1	WDVMFXWGGYMVKP-RESCMLIYSA-N	509.595				lincs	LSM-21673;	;formula	C28H35N3O6
chebi:25818				4-(2-aminoethyl)-N,N-bis(2-chloroethyl)aniline		4-(2-aminoethyl)-N,N-bis(2-chloroethyl)aniline	CB 3034	p-(bis(2-chloroethyl)amino)phenethylamine	4-(bis(2-chloroethyl)amino)benzeneethanamine	NCCc1ccc(cc1)N(CCCl)CCCl	PJKCNYLAFQAJDD-UHFFFAOYSA-N	261.19020	InChI=1S/C12H18Cl2N2/c13-6-9-16(10-7-14)12-3-1-11(2-4-12)5-8-15/h1-4H,5-10,15H2	p-N,N-di-(2-chloroethyl)aminophenylethylamine	C12H18Cl2N2				cas	58880-18-5;	;beilstein	3292665;	;formula	C12H18Cl2N2
chebi:51774				coumarin 480		C16H17NO2	InChI=1S/C16H17NO2/c1-10-8-14(18)19-16-12-5-3-7-17-6-2-4-11(15(12)17)9-13(10)16/h8-9H,2-7H2,1H3	Cc1cc(=O)oc2c3CCCN4CCCc(cc12)c34	2,3,5,6-1H,4H-Tetrahydro-8-methylquinolazino-(9,9a,1-gh)coumarin	XHXMPURWMSJENN-UHFFFAOYSA-N	9-methyl-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one	Coumarin 102	255.31172				cas	41267-76-9;	;beilstein	1220752;	;formula	C16H17NO2
chebi:84470				1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphocholine		1-heptadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphocholine	PC(17:0/20:4)	MHUZXLUKTLNHIX-GUNPMBPGSA-N	(2R)-3-(heptadecanoyloxy)-2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	InChI=1S/C45H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h14,16,20,22,24,26,30,32,43H,6-13,15,17-19,21,23,25,27-29,31,33-42H2,1-5H3/b16-14-,22-20-,26-24-,32-30-/t43-/m1/s1	PC(17:0/20:4(5Z,8Z,11Z,14Z))	1-heptadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine	C45H82NO8P	796.10820		chebi:72427		pmid	25580854;	;formula	C45H82NO8P;	;lipid_maps_instance	LMGP01010003
chebi:92674				2-bromo-N-[3-(1-oxopropylamino)phenyl]benzamide		C16H15BrN2O2	347.207	CCC(=O)NC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2Br	MRHAVVLJBCSEMH-UHFFFAOYSA-N	InChI=1S/C16H15BrN2O2/c1-2-15(20)18-11-6-5-7-12(10-11)19-16(21)13-8-3-4-9-14(13)17/h3-10H,2H2,1H3,(H,18,20)(H,19,21)		chebi:22702		lincs	LSM-2845;	;formula	C16H15BrN2O2
chebi:62435				2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosaminyl undecaprenyl diphosphate		2-acetamido-2,6-dideoxy-3-O-(2,3-diacetamido-2,3-dideoxy-beta-D-mannopyranuronosyl)-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-galactopyranose	1372.68340	beta-D-ManNAc3NAcA-(1->3)-D-FucNAc undecaprenyl diphosphate	SHNAHLCSIUJLNH-BLNXMJBZSA-N	C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](NC(C)=O)[C@@H]2NC(C)=O)C(O)=O)[C@H]1O	C73H119N3O17P2	InChI=1S/C73H119N3O17P2/c1-49(2)27-17-28-50(3)29-18-30-51(4)31-19-32-52(5)33-20-34-53(6)35-21-36-54(7)37-22-38-55(8)39-23-40-56(9)41-24-42-57(10)43-25-44-58(11)45-26-46-59(12)47-48-88-94(84,85)93-95(86,87)92-73-66(76-63(16)79)69(67(80)60(13)89-73)90-72-65(75-62(15)78)64(74-61(14)77)68(81)70(91-72)71(82)83/h27,29,31,33,35,37,39,41,43,45,47,60,64-70,72-73,80-81H,17-26,28,30,32,34,36,38,40,42,44,46,48H2,1-16H3,(H,74,77)(H,75,78)(H,76,79)(H,82,83)(H,84,85)(H,86,87)/b50-29+,51-31+,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-,59-47-/t60-,64-,65+,66-,67+,68+,69-,70+,72-,73?/m1/s1		chebi:26186		formula	C73H119N3O17P2
chebi:44897		chebi:26055	chebi:44894		phosphoenolpyruvic acid		OC(=O)C(=C)OP(O)(O)=O	InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)	2-PHOSPHOENOLPYRUVIC ACID	Phosphoenolpyruvic acid	DTBNBXWJWCWCIK-UHFFFAOYSA-N	PHOSPHOENOLPYRUVATE	2-(phosphonooxy)prop-2-enoic acid	2-(phosphonooxy)-2-propenoic acid	168.04196	C3H5O6P	PEP		chebi:36952	chebi:25384		wikipedia	Phosphoenolpyruvic_acid;	;pdbechem	PEP;	;kegg	C00074;	;hmdb	HMDB00263;	;formula	C3H5O6P	168.04196;	;cas	138-08-9;	;drugbank	DB01819;	;reaxys	1775389;	;knapsack	C00000798
chebi:83598				2-(4-\{[5-(trifluoromethyl)pyridin-2-yl]oxy\}phenoxy)propanoic acid		C15H12F3NO4	C1(=CC=C(N=C1)OC2=CC=C(C=C2)OC(C(O)=O)C)C(F)(F)F	2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid	YUVKUEAFAVKILW-UHFFFAOYSA-N	InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)	327.256		chebi:35618	chebi:25384		formula	C15H12F3NO4
chebi:18898				1,2-dinitroglycerol		C3H6N2O7	182.08890	1,2-Dinitroglycerin	InChI=1S/C3H6N2O7/c6-1-3(12-5(9)10)2-11-4(7)8/h3,6H,1-2H2	OCC(CO[N+]([O-])=O)O[N+]([O-])=O	1,2,3-Propanetriol, 1,2-dinitrate	Glyceryl-1,2-dinitrate	3-hydroxypropane-1,2-diyl dinitrate	GFVHBTOOPNJKLV-UHFFFAOYSA-N		chebi:15734		cas	621-65-8;	;um-bbd_compid	c0062;	;formula	C3H6N2O7
chebi:116959				2-(4,6-dimethyl-2-pyrimidinyl)-1-(2-phenylphenyl)guanidine		CC1=CC(=NC(=N1)N=C(N)NC2=CC=CC=C2C3=CC=CC=C3)C	317.388	C19H19N5	XJLAUUGAEXMSTE-UHFFFAOYSA-N	InChI=1S/C19H19N5/c1-13-12-14(2)22-19(21-13)24-18(20)23-17-11-7-6-10-16(17)15-8-4-3-5-9-15/h3-12H,1-2H3,(H3,20,21,22,23,24)				lincs	LSM-28408;	;formula	C19H19N5
chebi:11047				(S)-3-hydroxybutyrate		(S)-3-Hydroxybutanoate	S3HB	C[C@H](O)CC([O-])=O	WHBMMWSBFZVSSR-VKHMYHEASA-M	InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1	(S)-3-hydroxy-2-methylpropanoate	(S)-3-hydroxybutanoate	L-(+)-2-methylhydracrylate	(S)-3HB	C4H7O3	(3S)-3-hydroxybutanoate	103.09658		chebi:37054		kegg	C03197;	;formula	C4H7O3;	;beilstein	4175317;	;metacyc	CPD-1843;	;reaxys	4175317;	;pmid	18461320	19304817
chebi:126306				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		INBITKGVNBCCNN-CNFUJFEGSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	C34H43N5O6	617.736	InChI=1S/C34H43N5O6/c1-23-20-39(24(2)22-40)34(43)29-19-28(37-32(41)26-10-14-35-15-11-26)8-9-30(29)45-25(3)7-5-6-18-44-31(23)21-38(4)33(42)27-12-16-36-17-13-27/h8-17,19,23-25,31,40H,5-7,18,20-22H2,1-4H3,(H,37,41)/t23-,24-,25+,31+/m0/s1		chebi:24995		lincs	LSM-37872;	;formula	C34H43N5O6
chebi:6759		chebi:247981		mepivacaine		N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide	InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)	Carbocaine	DL-Mepivacaine	INWLQCZOYSRPNW-UHFFFAOYSA-N	mepivacainum	C15H22N2O	mepivacaine	mepivacaina	CN1CCCCC1C(=O)Nc1c(C)cccc1C	1-methyl-2',6'-pipecoloxylidide	N-(2,6-Dimethylphenyl)-1-methyl-2-piperidinecarboxamide	N-(2,6-Dimethylphenyl)-1-methylpiperidine-2-carboxamide	246.34800	(+-)-1-Methyl-2',6'-pipecoloxylidide		chebi:48592		wikipedia	Mepivacaine;	;beilstein	211230;	;lincs	LSM-4306;	;kegg	D08181	C07528;	;hmdb	HMDB15096;	;formula	246.34800	C15H22N2O;	;drugbank	DB00961;	;cas	96-88-8;	;patent	US2799679;	;pmid	25827158	25369391	9989796	26169676	9425972	13760073	13859098	9013953	26780408;	;reaxys	211230
chebi:72452				beta-L-idopyranose		InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6-/m0/s1	beta-L-idose	C6H12O6	beta-L-idopyranose	WQZGKKKJIJFFOK-ZSNZIGRDSA-N	180.15590	OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O		chebi:86061		formula	C6H12O6
chebi:29151		chebi:13252	chebi:6195		Asp-tRNA(Asn)		C14H22NO13PR2(C5H8O6PR)n	L-aspartyl-tRNA(Asn)	Asp-tRNA(Asn)	Aspartyl-tRNA(Asn)	L-Aspartyl-tRNA(Asn)		chebi:13253		kegg	C06113;	;formula	C14H22NO13PR2(C5H8O6PR)n
chebi:98675				LSM-10054		557.724	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H](CC4=CC=CC=C4)N(C)C)[C@@H](C)CO	ZQFGNRPCSITOFH-KBMMULIDSA-N	InChI=1S/C34H43N3O4/c1-24-20-37(25(2)22-38)33(39)30-18-12-11-17-29(30)28-16-10-9-15-27(28)23-41-32(24)21-36(5)34(40)31(35(3)4)19-26-13-7-6-8-14-26/h6-18,24-25,31-32,38H,19-23H2,1-5H3/t24-,25-,31-,32-/m0/s1	C34H43N3O4				lincs	LSM-10054;	;formula	C34H43N3O4
chebi:88922				PC(20:4(8Z,11Z,14Z,17Z)/P-18:1(9Z))		Phosphatidylcholine(20:4w3/18:1w9)	1-Eicsoatetraenoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphocholine	Phosphatidylcholine(38:5)	792.121	Phosphatidylcholine(20:4/18:1)	Lecithin	PC aa C38:5	ATTCDOPAYPGSLE-LQULQHAGSA-N	Phosphatidylcholine(20:4n3/18:1n9)	InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,25,27,38,41,45H,6-7,9,11-13,15,17-19,24,26,28-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,23-21-,27-25-,41-38-	C(C(COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)O/C=C\\CCCCCC/C=C\\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	GPCho(38:5)	PC(38:5)	PC(20:4/18:1)	[2-({3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	GPCho(20:4w3/18:1w9)	1-Eicsoic acid	GPCho(20:4/18:1)	PC(20:4n3/18:1n9)	1-Eicsoate	GPCho(20:4n3/18:1n9)	C46H82NO7P	PC(20:4w3/18:1w9)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08491;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO7P;	;pmid	24023812
chebi:110524				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		455.504	C24H29N3O6	CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)OC	InChI=1S/C24H29N3O6/c1-27(2)22(29)12-17-11-19-18-10-15(6-9-20(18)33-23(19)21(13-28)32-17)26-24(30)25-14-4-7-16(31-3)8-5-14/h4-10,17,19,21,23,28H,11-13H2,1-3H3,(H2,25,26,30)/t17-,19+,21+,23-/m1/s1	RNEATWJSKJKSLU-QXPQREGVSA-N				lincs	LSM-21971;	;formula	C24H29N3O6
chebi:17256		chebi:4405	chebi:40535	chebi:40560	chebi:39863	chebi:19234	chebi:14112		2'-deoxyadenosine		adenyldeoxyriboside	adenine deoxyribonucleoside	5-(6-AMINO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-OL	OLXZPDWKRNYJJZ-RRKCRQDMSA-N	9-(2-deoxy-beta-D-ribofuranosyl)-9H-purin-6-amine	2'-Deoxyadenosine	251.24212	(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol	Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1	2'-deoxyadenosine	InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1	C10H13N5O3	Deoxyadenosine	dA	9-(2-Deoxy-beta-D-erythro-pentofuranosyl)adenine		chebi:19254		wikipedia	Deoxyadenosine;	;pdbechem	3D1;	;kegg	C00559;	;formula	C10H13N5O3;	;cas	958-09-8;	;metacyc	DEOXYADENOSINE;	;knapsack	C00019281;	;pmid	24144081	8171392	14253484	9869364	18508186;	;beilstein	91015;	;hmdb	HMDB00101;	;gmelin	283189;	;reaxys	91015
chebi:58206				all-trans-heptaprenyl diphosphate(3-)		C35H57O7P2	all-trans-heptaprenyl diphosphate	LSJLEXWXRKTZAJ-YUIIPXGZSA-K	InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+	651.77200	all-trans-heptaprenyl diphosphate trianion	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O	(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl diphosphate		chebi:58914		formula	C35H57O7P2
chebi:120840				4-methyl-N-[(phenylmethylene)amino]-1,2,5-oxadiazole-3-carboxamide		RUJZIZIQGHPDDL-UHFFFAOYSA-N	C11H10N4O2	230.223	InChI=1S/C11H10N4O2/c1-8-10(15-17-14-8)11(16)13-12-7-9-5-3-2-4-6-9/h2-7H,1H3,(H,13,16)	CC1=NON=C1C(=O)NN=CC2=CC=CC=C2				lincs	LSM-32283;	;formula	C11H10N4O2
chebi:46212				2-\{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2-oxo-2,3-dihydro-1,3-thiazol-5-yl\}ethyl trihydrogen diphosphate		2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DIPHOSPHATE	440.30700	C12H18N4O8P2S	ZGJUYGIRPQSCFA-UHFFFAOYSA-N	InChI=1S/C12H18N4O8P2S/c1-7-10(3-4-23-26(21,22)24-25(18,19)20)27-12(17)16(7)6-9-5-14-8(2)15-11(9)13/h5H,3-4,6H2,1-2H3,(H,21,22)(H2,13,14,15)(H2,18,19,20)	2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2-oxo-2,3-dihydro-1,3-thiazol-5-yl}ethyl trihydrogen diphosphate	[H]OP(=O)(O[H])O[P@](=O)(O[H])OC([H])([H])C([H])([H])c1sc(=O)n(c1C([H])([H])[H])C([H])([H])c1c([H])nc(nc1N([H])[H])C([H])([H])[H]				pdbechem	TZD;	;formula	C12H18N4O8P2S
chebi:65099				alpha-Neup5Ac-(2->8)-beta-Neup5Ac		C22H36N2O17	InChI=1S/C22H36N2O17/c1-7(27)23-13-9(29)3-21(38,19(34)35)40-18(13)16(33)12(6-26)39-22(20(36)37)4-10(30)14(24-8(2)28)17(41-22)15(32)11(31)5-25/h9-18,25-26,29-33,38H,3-6H2,1-2H3,(H,23,27)(H,24,28)(H,34,35)(H,36,37)/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,21-,22+/m0/s1	LWXBZLHHWJUOSV-CWRSNZJLSA-N	Neu5Acalpha2-8Neu5Acbeta	[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O	600.52440	(6R)-5-acetamido-6-[(1S,2R)-2-({(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-alpha-L-threo-hex-2-ulopyranosonic acid	NeuAc(alpha2-8)NeuAcbeta	NeuAc(alpha2->8)NeuAcbeta	alpha-Neu5Ac-(2->8)-beta-Neu5Ac	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid		chebi:62078		pmid	19443021;	;formula	C22H36N2O17;	;reaxys	7065587
chebi:127108				[(8S,9R,10S)-6-(4-fluorophenyl)sulfonyl-9-[4-(5-pyrimidinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C25H27FN4O3S	482.572	C1CCN2[C@H](CN(C1)S(=O)(=O)C3=CC=C(C=C3)F)[C@H]([C@H]2CO)C4=CC=C(C=C4)C5=CN=CN=C5	InChI=1S/C25H27FN4O3S/c26-21-7-9-22(10-8-21)34(32,33)29-11-1-2-12-30-23(15-29)25(24(30)16-31)19-5-3-18(4-6-19)20-13-27-17-28-14-20/h3-10,13-14,17,23-25,31H,1-2,11-12,15-16H2/t23-,24-,25-/m1/s1	RKMNLHXHBJLNPW-UBFVSLLYSA-N				lincs	LSM-38670;	;formula	C25H27FN4O3S
chebi:65394				alvaradoin I		(10R)-C-(1-O-acetyl-3-O-senecioyl)-beta-L-lyxopyranosyl-1,8,10-trihydroxy-3-methylanthracen-9-one	C27H28O11	CWTBVTWONZDFAF-ZRRJEQDASA-N	[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@@]1(O)c2cccc(O)c2C(=O)c2c(O)cc(C)cc12	(5R)-1-O-acetyl-3-O-(3-methylbut-2-enoyl)-5-[(9R)-4,5,9-trihydroxy-2-methyl-10-oxo-9,10-dihydroanthracen-9-yl]-alpha-L-lyxopyranose	528.50460	InChI=1S/C27H28O11/c1-11(2)8-18(31)37-24-22(33)25(38-26(23(24)34)36-13(4)28)27(35)14-6-5-7-16(29)19(14)21(32)20-15(27)9-12(3)10-17(20)30/h5-10,22-26,29-30,33-35H,1-4H3/t22-,23-,24-,25-,26-,27-/m1/s1		chebi:47622		pmid	17552563;	;formula	C27H28O11;	;reaxys	11184551
chebi:102304				LSM-13657		519.608	InChI=1S/C30H34FN3O4/c1-20-16-34(21(2)18-35)29(36)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-38-28(20)17-33(3)30(37)32-24-14-12-23(31)13-15-24/h4-15,20-21,28,35H,16-19H2,1-3H3,(H,32,37)/t20-,21+,28-/m0/s1	C30H34FN3O4	CYZHERASHFZITE-GTNJKRJXSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO				lincs	LSM-13657;	;formula	C30H34FN3O4
chebi:90072				TG(16:1(9Z)/18:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso6]		Tracylglycerol(16:1/18:1/20:4)	TG(54:6)	InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16,19,21,24-27,29-30,32,38,41,54H,4-15,17-18,20,22-23,28,31,33-37,39-40,42-53H2,1-3H3/b19-16-,24-21-,27-25-,29-26-,32-30-,41-38-/t54-/m1/s1	C57H98O6	CDNDFDKFZBPPFW-AXJGXPKFSA-N	Triacylglycerol	TAG(54:6)	TG(16:1n7/18:1n9/20:4n6)	Tracylglycerol(54:6)	879.387	O([C@H](COC(=O)CCCCCCC/C=C\\CCCCCC)COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)C(=O)CCCCCCC/C=C\\CCCCCCCC	TG(16:1w7/18:1w9/20:4w6)	(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	TAG(16:1w7/18:1w9/20:4w6)	Tracylglycerol(16:1w7/18:1w9/20:4w6)	TAG(16:1n7/18:1n9/20:4n6)	Tracylglycerol(16:1n7/18:1n9/20:4n6)	1-Palmitoleoyl-2-oleoyl-3-arachidonoyl-glycerol	TG(16:1/18:1/20:4)	Triglyceride	TAG(16:1/18:1/20:4)		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05441;	;metacyc	Triacylglycerols;	;formula	C57H98O6;	;pmid	20671299
chebi:84525				1,2-di-(9E-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)		InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/b19-17+,20-18+/t39-,40+/m0/s1	(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(9E)-octadec-9-enoyloxy]propyl (9E)-octadec-9-enoate	CCCCCCCC\\C=C\\CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\\C=C\\CCCCCCCC	775.04440	DSNRWDQKZIEDDB-ZQXBMSQTSA-N	PG(18:1(9E)/18:1(9E))	C42H79O10P		chebi:64961		formula	C42H79O10P;	;lipid_maps_instance	LMGP04010033
chebi:52642				1-O-hexadecyl-2-O-lauroylglycerophosphoethanolamine		InChI=1S/C33H68NO7P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-28-38-30-32(31-40-42(36,37)39-29-27-34)41-33(35)26-24-22-20-18-12-10-8-6-4-2/h32H,3-31,34H2,1-2H3,(H,36,37)	TXHQKPCKZVOXPK-UHFFFAOYSA-N	621.86930	25-amino-22-hydroxy-22-oxido-17,21,23-trioxa-22lambda(5)-phosphapentacosan-19-yl dodecanoate	C33H68NO7P	CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCC		chebi:52578	chebi:87659		beilstein	1810615;	;formula	C33H68NO7P
chebi:66445				scutebarbatine E		QIEGXQSSMCKBHF-OUMZYSQDSA-N	571.61700	C33H33NO8	rel-(1R,2S,3R,4R,4aS,8aR)-2-(benzoyloxy)-3-hydroxy-3,4,8a-trimethyl-8-methylidene-7-oxo-4-[(E)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]decahydronaphthalen-1-yl pyridine-3-carboxylate	C[C@]1(O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2cccnc2)[C@]2(C)[C@H](CCC(=O)C2=C)[C@@]1(C)\\C=C\\C1=CC(=O)OC1	InChI=1S/C33H33NO8/c1-20-24(35)12-13-25-31(2,15-14-21-17-26(36)40-19-21)33(4,39)28(42-29(37)22-9-6-5-7-10-22)27(32(20,25)3)41-30(38)23-11-8-16-34-18-23/h5-11,14-18,25,27-28,39H,1,12-13,19H2,2-4H3/b15-14+/t25-,27+,28+,31-,32+,33+/m1/s1		chebi:49193	chebi:36054	chebi:50523		pmid	16755060;	;knapsack	C00031328;	;formula	C33H33NO8;	;reaxys	10408134
chebi:133598				7-chlorotetracycline(1-)		InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/p-1/t7-,8-,15-,21-,22-/m0/s1	C22H22ClN2O8	477.872	7-chlorotetracycline	C1=CC(=C2C(=C1Cl)[C@@]([C@@]3(C(C2=O)=C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)O)[H])(C)O)[O-]	CYDMQBQPVICBEU-XRNKAMNCSA-M				metacyc	CPD-19258;	;formula	C22H22ClN2O8
chebi:112366				N-(2-furanylmethyl)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-d]pyrimidin-4-ylthio)acetamide		C18H19N3O2S2	InChI=1S/C18H19N3O2S2/c22-15(19-9-12-5-4-8-23-12)10-24-17-16-13-6-2-1-3-7-14(13)25-18(16)21-11-20-17/h4-5,8,11H,1-3,6-7,9-10H2,(H,19,22)	PINMPMJWIPJTKZ-UHFFFAOYSA-N	373.495	C1CCC2=C(CC1)SC3=C2C(=NC=N3)SCC(=O)NCC4=CC=CO4				lincs	LSM-23778;	;formula	C18H19N3O2S2
chebi:16211		chebi:23282	chebi:12794	chebi:10467		cis-2-chloro-4-carboxymethylenebut-2-en-1,4-olide		(2E)-[4-chloro-5-oxofuran-2(5H)-ylidene]acetic acid	InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/b3-2+	OC(=O)\\C=C1OC(=O)C(Cl)=C\\1	C6H3ClO4	cis-2-Chlorodienelactone	cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide	ADSGHWJRPOXXTD-NSCUHMNNSA-N	174.53832		chebi:38122	chebi:23140		beilstein	1366698;	;cas	115793-61-8;	;kegg	C04706;	;formula	C6H3ClO4;	;um-bbd_compid	c0293
chebi:131532				pyridoxamine dihydrochloride		C8H14Cl2N2O2	HNWCOANXZNKMLR-UHFFFAOYSA-N	C1(O)=C(C)N=CC(CO)=C1CN.Cl.Cl	4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol dihydrochloride	InChI=1S/C8H12N2O2.2ClH/c1-5-8(12)7(2-9)6(4-11)3-10-5;;/h3,11-12H,2,4,9H2,1H3;2*1H	Pyridoxylamine dihydrochloride	4-(Aminomethyl)-5-hydroxy-6-methyl-3-pyridinemethanol dihydrochloride	Pyridoxamine dichlorohydrate	2-Methyl-3-hydroxy-4-aminomethyl-5-hydroxymethylpyridene dihydrochloride	241.115	4-(azaniumylmethyl)-3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-1-ium dichloride				cas	524-36-7;	;wikipedia	Pyridoxamine;	;reaxys	3632748;	;formula	C8H14Cl2N2O2;	;pmid	25532068
chebi:92747				5-(4-methoxyphenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine		CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)OC	JNESTBBQPGLCPJ-UHFFFAOYSA-N	356.428	InChI=1S/C15H12N6OS2/c1-21-15(18-19-20-21)24-14-12-11(7-23-13(12)16-8-17-14)9-3-5-10(22-2)6-4-9/h3-8H,1-2H3	C15H12N6OS2		chebi:35683		lincs	LSM-2942;	;formula	C15H12N6OS2
chebi:127195				(1R,5S)-6-(4-chlorophenyl)sulfonyl-7-[4-(3-fluorophenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		JJYSTWNHAMIOJE-AIZNXBIQSA-N	InChI=1S/C23H20ClFN2O2S/c24-18-8-10-20(11-9-18)30(28,29)27-21-13-26-14-22(27)23(21)16-6-4-15(5-7-16)17-2-1-3-19(25)12-17/h1-12,21-23,26H,13-14H2/t21-,22+,23?	C1[C@@H]2C([C@@H](N2S(=O)(=O)C3=CC=C(C=C3)Cl)CN1)C4=CC=C(C=C4)C5=CC(=CC=C5)F	C23H20ClFN2O2S	442.935				lincs	LSM-38755;	;formula	C23H20ClFN2O2S
chebi:81790				Etobenzanid		340.20100	InChI=1S/C16H15Cl2NO3/c1-2-21-10-22-12-8-6-11(7-9-12)16(20)19-14-5-3-4-13(17)15(14)18/h3-9H,2,10H2,1H3,(H,19,20)	C16H15Cl2NO3	ICWUMLXQKFTJMH-UHFFFAOYSA-N	CCOCOc1ccc(cc1)C(=O)Nc1cccc(Cl)c1Cl		chebi:22702		cas	79540-50-4;	;kegg	C18500;	;formula	C16H15Cl2NO3
chebi:75207				2-palmitoyl-2'-monolysocardiolipin(2-)		C27H48O16P2R2	2-hexadecanoyl-2'-monolysocardiolipin(2-)	1'-[1-acyl-2-hexadecanoyl-sn-glycero-3-phospho],3'-[1-acyl,2-hydroxy-sn-glycero-3-phospho]-glycerol	CCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O	1-1'-diacyl-2-hexadecanoyl-2'-monolysocardiolipin(2-)		chebi:64743		formula	C27H48O16P2R2
chebi:95571				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		509.621	RLIRIECCVMDDQV-NJNPRVFISA-N	C23H35N5O6S	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)N=N2)[C@H](C)CO	InChI=1S/C23H35N5O6S/c1-17-12-28(18(2)15-29)23(30)9-6-10-27-13-19(24-25-27)16-34-22(17)14-26(3)35(31,32)21-8-5-7-20(11-21)33-4/h5,7-8,11,13,17-18,22,29H,6,9-10,12,14-16H2,1-4H3/t17-,18+,22+/m0/s1		chebi:24995		lincs	LSM-6950;	;formula	C23H35N5O6S
chebi:97609				LSM-8988		CC1=CC(=CC=C1)S(=O)(=O)N2[C@H]3CN4C(=O)C=CC=C4[C@@H]2[C@@H]([C@H]3CO)C(=O)N(C)C	431.507	C21H25N3O5S	DIVLOMPALFPCBT-SMMRIJLZSA-N	InChI=1S/C21H25N3O5S/c1-13-6-4-7-14(10-13)30(28,29)24-17-11-23-16(8-5-9-18(23)26)20(24)19(15(17)12-25)21(27)22(2)3/h4-10,15,17,19-20,25H,11-12H2,1-3H3/t15-,17-,19+,20+/m0/s1		chebi:35358		lincs	LSM-8988;	;formula	C21H25N3O5S
chebi:101169				LSM-12538		CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2C#N)S(=O)(=O)C3=CC=CC(=C3)F)CO	386.442	C20H19FN2O3S	InChI=1S/C20H19FN2O3S/c1-2-4-14-7-9-15(10-8-14)20-18(12-22)23(19(20)13-24)27(25,26)17-6-3-5-16(21)11-17/h2-11,18-20,24H,13H2,1H3/t18-,19-,20-/m1/s1	CRECGCTYSBAAAJ-VAMGGRTRSA-N				lincs	LSM-12538;	;formula	C20H19FN2O3S
chebi:34060				1,3-Diphenylpropane		196.288	VEAFKIYNHVBNIP-UHFFFAOYSA-N	C(Cc1ccccc1)Cc1ccccc1	InChI=1S/C15H16/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2	C15H16	1,3-Diphenylpropane				cas	1081-75-0;	;kegg	C14581;	;formula	C15H16
chebi:113026				N,N-di(propan-2-yl)-2-[(1-propyl-5-tetrazolyl)thio]acetamide		QPTDBWSBYPTZIJ-UHFFFAOYSA-N	285.410	CCCN1C(=NN=N1)SCC(=O)N(C(C)C)C(C)C	C12H23N5OS	InChI=1S/C12H23N5OS/c1-6-7-16-12(13-14-15-16)19-8-11(18)17(9(2)3)10(4)5/h9-10H,6-8H2,1-5H3		chebi:35683		lincs	LSM-24436;	;formula	C12H23N5OS
chebi:64321				fosaprepitant		(3-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid	L-758,298	614.40660	L-758298	C[C@@H](O[C@H]1OCCN(Cc2nn(c(=O)[nH]2)P(O)(O)=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F	BARDROPHSZEBKC-OITMNORJSA-N	C23H22F7N4O6P	InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1	fosaprepitant	fosaprepitantum				wikipedia	Fosaprepitant_dimeglumine;	;hmdb	HMDB15662;	;formula	C23H22F7N4O6P;	;patent	US2010029592;	;cas	172673-20-0;	;drugbank	DB06717;	;pmid	21042544	21209230	21711119	19608812	21947834	22316362	21270665	21383291	20795794	22228030;	;reaxys	8601672
chebi:94214				1-(4-bromophenyl)-3-(4-morpholinyl)-2-phenyl-1-propanone		374.272	C1COCCN1CC(C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)Br	InChI=1S/C19H20BrNO2/c20-17-8-6-16(7-9-17)19(22)18(15-4-2-1-3-5-15)14-21-10-12-23-13-11-21/h1-9,18H,10-14H2	C19H20BrNO2	GBENPFHLRCFAOS-UHFFFAOYSA-N				lincs	LSM-4836;	;formula	C19H20BrNO2
chebi:28775		chebi:24530	chebi:5682		hesperidin		Hesperetin 7-O-rutinoside	COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1	Hesperidoside	Ciratin	(S)-(-)-hesperidin	(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	QUQPHWDTPGMPEX-QJBIFVCTSA-N	Cirantin	C28H34O15	610.56056	hesperidin	InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1	Hesperidin		chebi:48024	chebi:38749	chebi:72730	chebi:38738		wikipedia	Hesperidin;	;beilstein	75140;	;lincs	LSM-2858;	;kegg	C09755	D01038;	;hmdb	HMDB03265;	;formula	C28H34O15;	;cas	520-26-3;	;drugbank	DB04703;	;reaxys	75140;	;knapsack	C00000970;	;metacyc	CPD-7075
chebi:110568				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C27H37N3O4/c1-19-16-30(14-13-22-9-7-6-8-10-22)20(2)18-34-25-12-11-23(28-21(3)31)15-24(25)27(32)29(4)17-26(19)33-5/h6-12,15,19-20,26H,13-14,16-18H2,1-5H3,(H,28,31)/t19-,20+,26+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3	ZQKSOPNYGIRHEN-GOHWNWGWSA-N	467.601	C27H37N3O4		chebi:24995		lincs	LSM-22013;	;formula	C27H37N3O4
chebi:114293				N-[[4-[[4-(4-fluorophenyl)-1-piperazinyl]-oxomethyl]cyclohexyl]methyl]-2-thiophenesulfonamide		465.607	C22H28FN3O3S2	QKBQBZRKMWCREJ-UHFFFAOYSA-N	InChI=1S/C22H28FN3O3S2/c23-19-7-9-20(10-8-19)25-11-13-26(14-12-25)22(27)18-5-3-17(4-6-18)16-24-31(28,29)21-2-1-15-30-21/h1-2,7-10,15,17-18,24H,3-6,11-14,16H2	C1CC(CCC1CNS(=O)(=O)C2=CC=CS2)C(=O)N3CCN(CC3)C4=CC=C(C=C4)F				lincs	LSM-25753;	;formula	C22H28FN3O3S2
chebi:49089				beta-D-tagatofuranose		180.15588	C6H12O6	OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O	InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1	RFSUNEUAIZKAJO-DPYQTVNSSA-N	beta-D-tagatofuranose		chebi:49088		beilstein	2042252;	;reaxys	2042252;	;formula	C6H12O6
chebi:68272				jasplakinolide Q		(4R,7R,10S,13S,15E,17R,19S)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone	C36H46N4O6	PWHMXYJBGYEDHW-RWGHOPJMSA-N	InChI=1S/C36H46N4O6/c1-21-15-22(2)17-24(4)46-33(42)19-31(26-11-13-28(41)14-12-26)39-35(44)32(18-27-20-37-30-10-8-7-9-29(27)30)40(6)36(45)25(5)38-34(43)23(3)16-21/h7-15,20,22-25,31-32,37,41H,16-19H2,1-6H3,(H,38,43)(H,39,44)/b21-15+/t22-,23-,24-,25-,31+,32+/m0/s1	C[C@H]1C[C@@H](C)\\C=C(C)\\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1	630.77360		chebi:35213		reaxys	19477210;	;formula	C36H46N4O6;	;pmid	21241058
chebi:90762				N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine(2-)		C37H59N7O21	BLHSZJFFDPSTHR-AFKGLOGUSA-L	beta-GlcNAc-(1->4)-MurNAc-L-Ala-gamma-D-Glu-6-carboxy-L-Lys-D-Ala(2-)	N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]2[C@@H]([C@H](C(O[C@@H]2CO)O)NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(N[C@H](C(N[C@@H](C([O-])=O)C)=O)CCCC([NH3+])C(=O)[O-])=O)C)C	937.900	InChI=1S/C37H61N7O21/c1-13(30(52)44-20(35(59)60)9-10-23(49)43-19(8-6-7-18(38)34(57)58)32(54)40-14(2)33(55)56)39-31(53)15(3)62-29-25(42-17(5)48)36(61)63-22(12-46)28(29)65-37-24(41-16(4)47)27(51)26(50)21(11-45)64-37/h13-15,18-22,24-29,36-37,45-46,50-51,61H,6-12,38H2,1-5H3,(H,39,53)(H,40,54)(H,41,47)(H,42,48)(H,43,49)(H,44,52)(H,55,56)(H,57,58)(H,59,60)/p-2/t13-,14+,15+,18?,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36?,37-/m0/s1				metacyc	CPD-13359;	;formula	C37H59N7O21
chebi:109269				N-(1-ethyl-6-methyl-3-pyrazolo[3,4-b]quinolinyl)-2-(4-methoxyphenyl)acetamide		GOECNYYIXGRBNW-UHFFFAOYSA-N	InChI=1S/C22H22N4O2/c1-4-26-22-18(13-16-11-14(2)5-10-19(16)23-22)21(25-26)24-20(27)12-15-6-8-17(28-3)9-7-15/h5-11,13H,4,12H2,1-3H3,(H,24,25,27)	CCN1C2=C(C=C3C=C(C=CC3=N2)C)C(=N1)NC(=O)CC4=CC=C(C=C4)OC	C22H22N4O2	374.437				lincs	LSM-20666;	;formula	C22H22N4O2
chebi:68910				(16alpha,20R,24R)-24N,25-carbamoyloxy-2,16,20-trihydroxycucurbita-1,5-diene-3,11,22-trione 2-O-beta-D-glucopyranoside		LSGLQIRVQKVXDL-QZWHHHJSSA-N	C[C@@](O)([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)C(=O)C[C@H]1NC(=O)OC1(C)C	InChI=1S/C37H53NO13/c1-32(2)16-9-10-21-34(5)13-18(40)28(37(8,48)23(41)12-22-33(3,4)51-31(47)38-22)35(34,6)14-24(42)36(21,7)17(16)11-19(29(32)46)49-30-27(45)26(44)25(43)20(15-39)50-30/h9,11,17-18,20-22,25-28,30,39-40,43-45,48H,10,12-15H2,1-8H3,(H,38,47)/t17-,18-,20-,21+,22-,25-,26+,27-,28+,30-,34+,35-,36+,37+/m1/s1	C37H53NO13	719.81560		chebi:22798		pmid	22044245;	;formula	C37H53NO13;	;reaxys	22123605
chebi:29172		chebi:10674	chebi:15168		tRNA(Asn)		C10H17O10PR2(C5H8O6PR)n	tRNA(Asn)	transfer RNA-Asn	asparagine tRNA		chebi:15172		kegg	C01637;	;formula	C10H17O10PR2(C5H8O6PR)n
chebi:114573				4-methylbenzenesulfonic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] ester		InChI=1S/C23H24N4O6S/c1-12-5-8-16(9-6-12)34(30,31)33-17-10-7-15(11-18(17)32-4)21(19-13(2)24-26-22(19)28)20-14(3)25-27-23(20)29/h5-11,21H,1-4H3,(H2,24,26,28)(H2,25,27,29)	484.527	C23H24N4O6S	KEURXGXXXHDSIW-UHFFFAOYSA-N	CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)C(C3=C(NNC3=O)C)C4=C(NNC4=O)C)OC		chebi:83352		lincs	LSM-26034;	;formula	C23H24N4O6S
chebi:112225				4-bromo-N'-(3,4-dihydro-2H-pyrrol-5-yl)benzohydrazide		282.136	C1CC(=NC1)NNC(=O)C2=CC=C(C=C2)Br	InChI=1S/C11H12BrN3O/c12-9-5-3-8(4-6-9)11(16)15-14-10-2-1-7-13-10/h3-6H,1-2,7H2,(H,13,14)(H,15,16)	C11H12BrN3O	QKAHAXIACNFPOK-UHFFFAOYSA-N				lincs	LSM-23637;	;formula	C11H12BrN3O
chebi:116680				1-[3-[[4-(4-fluorophenyl)-1-piperazinyl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid		514.592	NMHUDCOGYBAHCI-UHFFFAOYSA-N	COC1=C(C=C(C=C1)C2C3=C(CC(N2)C(=O)O)C4=CC=CC=C4N3)CN5CCN(CC5)C6=CC=C(C=C6)F	C30H31FN4O3	InChI=1S/C30H31FN4O3/c1-38-27-11-6-19(16-20(27)18-34-12-14-35(15-13-34)22-9-7-21(31)8-10-22)28-29-24(17-26(33-28)30(36)37)23-4-2-3-5-25(23)32-29/h2-11,16,26,28,32-33H,12-15,17-18H2,1H3,(H,36,37)				lincs	LSM-28135;	;formula	C30H31FN4O3
chebi:126718				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		535.719	InChI=1S/C32H45N3O4/c1-23-19-35(24(2)22-36)32(38)18-27-17-28(33-31(37)16-25-10-6-4-7-11-25)14-15-29(27)39-30(23)21-34(3)20-26-12-8-5-9-13-26/h4,6-7,10-11,14-15,17,23-24,26,30,36H,5,8-9,12-13,16,18-22H2,1-3H3,(H,33,37)/t23-,24+,30+/m0/s1	IUZFOHHBVBRAKG-FVBCXUTKSA-N	C32H45N3O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO		chebi:22160		lincs	LSM-38281;	;formula	C32H45N3O4
chebi:126966				[(3aS,4S,9bS)-8-(2-phenylethynyl)-1-(2-thiazolylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		C24H23N3OS	401.526	WNJFORFFFSSMHA-KWOQKUFVSA-N	InChI=1S/C24H23N3OS/c28-16-22-19-10-12-27(15-23-25-11-13-29-23)24(19)20-14-18(8-9-21(20)26-22)7-6-17-4-2-1-3-5-17/h1-5,8-9,11,13-14,19,22,24,26,28H,10,12,15-16H2/t19-,22+,24-/m0/s1	C1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)C#CC4=CC=CC=C4)CO)CC5=NC=CS5				lincs	LSM-38529;	;formula	C24H23N3OS
chebi:36382				(2R,3S,11bS)-benzquinamide		[H][C@@]12C[C@@H](OC(C)=O)[C@H](CN1CCc1cc(OC)c(OC)cc21)C(=O)N(CC)CC	404.49996	C22H32N2O5	InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3/t17-,18-,19+/m0/s1	(2R,3S,11bS)-3-(diethylcarbamoyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl acetate	JSZILQVIPPROJI-GBESFXJTSA-N		chebi:27662		beilstein	502387;	;formula	C22H32N2O5
chebi:129267				(1R,5S)-N-(2-methoxyphenyl)-7-[4-(2-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide		413.512	InChI=1S/C26H27N3O2/c1-17-7-3-4-8-20(17)18-11-13-19(14-12-18)25-22-15-27-16-23(25)29(22)26(30)28-21-9-5-6-10-24(21)31-2/h3-14,22-23,25,27H,15-16H2,1-2H3,(H,28,30)/t22-,23+,25?	CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4C(=O)NC5=CC=CC=C5OC	DPRLCGHMEHYIQS-HCGNOCCLSA-N	C26H27N3O2				lincs	LSM-40818;	;formula	C26H27N3O2
chebi:130344				(1R,5S)-6-(3-chlorophenyl)sulfonyl-7-[4-(3-pyridinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		C1[C@@H]2C([C@@H](N2S(=O)(=O)C3=CC(=CC=C3)Cl)CN1)C4=CC=C(C=C4)C5=CN=CC=C5	C22H20ClN3O2S	YPBYDKGRSWHICO-CBQGHPETSA-N	425.933	InChI=1S/C22H20ClN3O2S/c23-18-4-1-5-19(11-18)29(27,28)26-20-13-25-14-21(26)22(20)16-8-6-15(7-9-16)17-3-2-10-24-12-17/h1-12,20-22,25H,13-14H2/t20-,21+,22?				lincs	LSM-41893;	;formula	C22H20ClN3O2S
chebi:49065				phosphothreonic acid		O-phosphonothreonic acid	C4H9O8P				formula	C4H9O8P
chebi:93902				6-methoxy-1-(3-methoxyprop-1-ynyl)-2-[(5-nitro-2-furanyl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol		InChI=1S/C19H20N2O6/c1-25-9-3-4-16-15-11-17(22)18(26-2)10-13(15)7-8-20(16)12-14-5-6-19(27-14)21(23)24/h5-6,10-11,16,22H,7-9,12H2,1-2H3	C19H20N2O6	QXCLYNLZMVJDAD-UHFFFAOYSA-N	COCC#CC1C2=CC(=C(C=C2CCN1CC3=CC=C(O3)[N+](=O)[O-])OC)O	372.373				lincs	LSM-4479;	;formula	C19H20N2O6
chebi:3128				bisoprolol fumarate		[H+].[H+].[O-]C(=O)\\C=C\\C([O-])=O.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1	bis{1-{4-[(2-isopropoxyethoxy)methyl]phenoxy}-3-(isopropylamino)propan-2-ol} (2E)-but-2-enedioic acid	(C18H31NO4)2.C4H4O4	766.95832	InChI=1S/2C18H31NO4.C4H4O4/c2*1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h2*5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+	(+-)-1-(p-((2-Isopropoxyethoxy)methyl)phenoxy)-3-isopropylamino-2-propanol hemifumarate	(+-)-1-((alpha-(2-Isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol fumarate (2:1) (salt)	VMDFASMUILANOL-WXXKFALUSA-N				cas	104344-23-2;	;drugbank	DB00612;	;kegg	D00634;	;beilstein	6049645;	;formula	(C18H31NO4)2.C4H4O4
chebi:106905				1-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		PSEUFYCSFOBFBF-UJUOIFIWSA-N	InChI=1S/C31H46N4O6/c1-21-18-35(22(2)20-36)30(37)27-17-25(33-31(38)32-24-10-13-26(39-6)14-11-24)12-15-28(27)41-23(3)9-7-8-16-40-29(21)19-34(4)5/h10-15,17,21-23,29,36H,7-9,16,18-20H2,1-6H3,(H2,32,33,38)/t21-,22-,23+,29+/m0/s1	C31H46N4O6	570.721	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-18259;	;formula	C31H46N4O6
chebi:112737				5-bromo-N-(4-methoxy-1,3-benzothiazol-2-yl)-2-thiophenecarboxamide		WZOVEIOCKHJDIW-UHFFFAOYSA-N	COC1=C2C(=CC=C1)SC(=N2)NC(=O)C3=CC=C(S3)Br	369.259	InChI=1S/C13H9BrN2O2S2/c1-18-7-3-2-4-8-11(7)15-13(20-8)16-12(17)9-5-6-10(14)19-9/h2-6H,1H3,(H,15,16,17)	C13H9BrN2O2S2				lincs	LSM-24147;	;formula	C13H9BrN2O2S2
chebi:124468				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		C1CC1C(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3	InChI=1S/C15H19N3O4S/c19-8-12-11(17-14(21)9-1-2-9)4-3-10(22-12)7-13(20)18-15-16-5-6-23-15/h3-6,9-12,19H,1-2,7-8H2,(H,17,21)(H,16,18,20)/t10-,11-,12-/m1/s1	RVRNWRREFDZYAW-IJLUTSLNSA-N	C15H19N3O4S	337.396				lincs	LSM-35910;	;formula	C15H19N3O4S
chebi:79465				2,3-dihydro-2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one		2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-2,3-dihydro-4H-chromen-4-one	COc1c(OC)c(OC)c2C(=O)CC(Oc2c1OC)c1ccc(O)cc1	C19H20O7	360.35790	InChI=1S/C19H20O7/c1-22-15-14-12(21)9-13(10-5-7-11(20)8-6-10)26-16(14)18(24-3)19(25-4)17(15)23-2/h5-8,13,20H,9H2,1-4H3	LLAJMCLDOPZLSR-UHFFFAOYSA-N		chebi:25240	chebi:38748		cas	70460-59-2;	;kegg	C14940;	;reaxys	25076081;	;formula	C19H20O7
chebi:74356				Met-FMDP		C13H21N3O6S	347.38700	COC(=O)\\C=C\\C(=O)NCC(NC(=O)[C@@H](N)CCSC)C(O)=O	L-methionyl-3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine	3-[3-(Methoxycarbonyl)prop-2-enoylamino]-2-((2S)-2-amino-4-methylthiobutanoylamino)propanoic acid	HJYAHPUOQVTGHV-OSQTYMOCSA-N	InChI=1S/C13H21N3O6S/c1-22-11(18)4-3-10(17)15-7-9(13(20)21)16-12(19)8(14)5-6-23-2/h3-4,8-9H,5-7,14H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/b4-3+/t8-,9?/m0/s1		chebi:46761	chebi:25248		metacyc	CPD0-1908;	;formula	C13H21N3O6S
chebi:32804		chebi:12008	chebi:20409		4-hydroxymandelate		InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1	OC(C([O-])=O)c1ccc(O)cc1	hydroxy(4-hydroxyphenyl)acetate	C8H7O4	167.13878	YHXHKYRQLYQUIH-UHFFFAOYSA-M		chebi:58896		formula	C8H7O4
chebi:78837				15(R)-HETE(1-)		C20H31O3	319.45890	(5Z,8Z,11Z,13E,15R)-15-hydroxyeicosatetraenoate	15(R)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoate	15(R)-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoate	(5Z,8Z,11Z,13E,15R)-15-hydroxyicosatetraenoate	CCCCC[C@@H](O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O	JSFATNQSLKRBCI-UDQWCNDOSA-M	InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m1/s1		chebi:78832		pmid	9048568;	;formula	C20H31O3
chebi:106153				LSM-17514		InChI=1S/C31H36N4O5/c1-21-18-35(22(2)20-36)30(37)27-15-24(14-13-23-9-6-5-7-10-23)17-32-29(27)40-28(21)19-34(3)31(38)33-25-11-8-12-26(16-25)39-4/h5-17,21-22,28,36H,18-20H2,1-4H3,(H,33,38)/t21-,22-,28-/m1/s1	YCWRHWKUOUGHRQ-DQCZWYHMSA-N	C31H36N4O5	544.643	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC)C=CC4=CC=CC=C4)[C@H](C)CO				lincs	LSM-17514;	;formula	C31H36N4O5
chebi:123356				N-docosanoyl-14-methylhexadecasphingosine-1-phosphocholine		InChI=1S/C44H89N2O6P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-44(48)45-42(40-52-53(49,50)51-39-38-46(4,5)6)43(47)36-33-30-27-25-24-26-29-32-35-41(3)8-2/h33,36,41-43,47H,7-32,34-35,37-40H2,1-6H3,(H-,45,48,49,50)/b36-33+/t41?,42-,43+/m0/s1	773.163	N-docosanoyl-14-methylhexadecasphing-4-enine-1-phosphocholine	SM 39:1;2	C44H89N2O6P	SM(d17:1;3/22:0)	JHKIRXNKLCGRCE-JWJMNMJUSA-N	(2S,3R,4E)-2-(docosanoylamino)-3-hydroxy-14-methylhexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	O(P(OCC[N+](C)(C)C)(=O)[O-])C[C@@H]([C@@H](/C=C/CCCCCCCCC(CC)C)O)NC(CCCCCCCCCCCCCCCCCCCCC)=O		chebi:85761		pmid	23894595;	;formula	C44H89N2O6P
chebi:47733				4-\{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl\}-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine		C22H26ClN7	RHOOHUMOHVIXEF-UHFFFAOYSA-N	4-{2-[4-(2-AMINOETHYL)PIPERAZIN-1-YL]PYRIDIN-4-YL}-N-(3-CHLORO-4-METHYLPHENYL)PYRIMIDIN-2-AMINE	4-{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl}-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine	InChI=1S/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)	423.94172	[H]N([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(c2nc([H])c([H])c(c2[H])-c2nc(nc([H])c2[H])N([H])c2c([H])c([H])c(c(Cl)c2[H])C([H])([H])[H])C([H])([H])C1([H])[H]				pdbechem	WAI;	;formula	C22H26ClN7
chebi:111825				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		ZXKRGMHNDBNPIZ-SIFCLUCFSA-N	InChI=1S/C22H28N4O4/c1-14-12-26(15(2)13-27)22(29)18-10-17(4-5-19(18)30-20(14)11-23-3)25-21(28)16-6-8-24-9-7-16/h4-10,14-15,20,23,27H,11-13H2,1-3H3,(H,25,28)/t14-,15+,20+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CNC)[C@@H](C)CO	412.483	C22H28N4O4		chebi:25529		lincs	LSM-23238;	;formula	C22H28N4O4
chebi:37474				cis-1,2-dihydrophenanthrene-1,2-diol		C14H12O2	rel-(1R,2S)-1,2-dihydrophenanthrene-1,2-diol		chebi:37475		formula	C14H12O2
chebi:100536				1-(2,5-difluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H30F2N4O4	InChI=1S/C24H30F2N4O4/c1-14-11-27-15(2)13-34-21-8-6-17(10-18(21)23(31)30(3)12-22(14)33-4)28-24(32)29-20-9-16(25)5-7-19(20)26/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15-,22+/m0/s1	476.517	KJNJKXAQFIYZGQ-AYSMAOOMSA-N	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-11910;	;formula	C24H30F2N4O4
chebi:123752				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylmethanesulfonamide		InChI=1S/C25H43N3O6S/c1-18-15-28(19(2)17-29)25(30)22-14-21(26(4)5)11-12-23(22)34-20(3)10-8-9-13-33-24(18)16-27(6)35(7,31)32/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19-,20-,24+/m1/s1	513.692	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C	ORDOAKKGIRZCMJ-FIXDAVPBSA-N	C25H43N3O6S		chebi:24995		lincs	LSM-35194;	;formula	C25H43N3O6S
chebi:84049				dihydroresveratrol glucuronide sulfate		dihydroresveratrol-glucuronide-sulfate	C20H22O12S	dihydroresveratrol-glucuronide-sulfates	486.44600	dihydroresveratrol glucuronide sulfates		chebi:15341	chebi:37919		formula	C20H22O12S
chebi:109055				4-(4-methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester		298.356	CC1=CC=C(C=C1)S(=O)(=O)C2(CCOCC2)C(=O)OC	LMWFDNMZTICDIT-UHFFFAOYSA-N	C14H18O5S	InChI=1S/C14H18O5S/c1-11-3-5-12(6-4-11)20(16,17)14(13(15)18-2)7-9-19-10-8-14/h3-6H,7-10H2,1-2H3				lincs	LSM-20453;	;formula	C14H18O5S
chebi:92457				4-chloro-2-(4,5-dihydro-1H-imidazol-2-yl)-1,3-dihydroisoindole		221.686	C1CN=C(N1)N2CC3=C(C2)C(=CC=C3)Cl	C11H12ClN3	IVCMOOBKRRDNHX-UHFFFAOYSA-N	InChI=1S/C11H12ClN3/c12-10-3-1-2-8-6-15(7-9(8)10)11-13-4-5-14-11/h1-3H,4-7H2,(H,13,14)				lincs	LSM-2572;	;formula	C11H12ClN3
chebi:76410				(11Z,14Z)-icosadienoyl-CoA(4-)		YCKYOUVXZZJCIU-YGYQDCEASA-J	(11Z,14Z)-eicosadienoyl-coenzyme A(4-)	1053.98600	(11Z,14Z)-eicosadienoyl-CoA(4-)	InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,28-30,34-36,40,51-52H,4-7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1	(11Z,14Z)-icosadienoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(11Z,14Z)-icosa-11,14-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	C41H66N7O17P3S	(11Z,14Z)-eicosadienoyl-CoA	C20:2(omega-6)-CoA(4-)	CCCCC\\C=C/C\\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:77330	chebi:84947		formula	C41H66N7O17P3S
chebi:34469				6-Ethylthiopurine		XTJLAIOQORFEOI-UHFFFAOYSA-N	6-(ethylthio)-7H-purine	6-ethylsulfanyl-7H-purine	InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)	6-Ethylmercaptopurine	CCSc1ncnc2nc[nH]c12	180.232	C7H8N4S	6-Ethylthiopurine		chebi:35666		cas	5417-84-5;	;kegg	C14623;	;formula	C7H8N4S
chebi:79935				Didecyldimethylammonium chloride		362.07600	RUPBZQFQVRMKDG-UHFFFAOYSA-M	N-Decyl-N,N-dimethyl-1-decanaminium chloride	C22H48ClN	InChI=1S/C22H48N.ClH/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;/h5-22H2,1-4H3;1H/q+1;/p-1	[Cl-].CCCCCCCCCC[N+](C)(C)CCCCCCCCCC				cas	7173-51-5;	;kegg	C15436	D07822;	;formula	C22H48ClN
chebi:80679				Limonoate A-ring-lactone		CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O)c2ccoc2)[C@@]11O[C@@H]1C(O)=O	InChI=1S/C26H32O9/c1-22(2)15-9-16(27)24(4)14(25(15)12-33-18(28)10-17(25)34-22)5-7-23(3,19(29)13-6-8-32-11-13)26(24)20(35-26)21(30)31/h6,8,11,14-15,17,19-20,29H,5,7,9-10,12H2,1-4H3,(H,30,31)/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1	JQTDUZWQZNXSOU-MSGMIQHVSA-N	C26H32O9	488.52690				kegg	C16718;	;formula	C26H32O9
chebi:3413				Cardiospermin		InChI=1S/C11H17NO7/c1-5(3-13)6(2-12)18-11-10(17)9(16)8(15)7(4-14)19-11/h6-11,13-17H,1,3-4H2/t6-,7-,8-,9+,10-,11-/m1/s1	MQTLCYHUTVTHFO-MPVQUNCYSA-N	275.256	C11H17NO7	OC[C@H]1O[C@@H](O[C@H](C#N)C(=C)CO)[C@H](O)[C@@H](O)[C@@H]1O	Cardiospermin		chebi:23436		cas	54525-10-9;	;kegg	C08328;	;knapsack	C00001440;	;formula	C11H17NO7
chebi:64103				sodium butyrate		110.08690	Butanoic acid, sodium salt (1:1)	Butyric acid, sodium salt	Sodium n-butyrate	Butanoic acid, sodium salt	sodium butanoate	Butyrate sodium	Butyric acid sodium salt	Sodium propanecarboxylate	C4H7NaO2	[Na+].CCCC([O-])=O	MFBOGIVSZKQAPD-UHFFFAOYSA-M	InChI=1S/C4H8O2.Na/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6);/q;+1/p-1				cas	156-54-7;	;wikipedia	Sodium_butyrate;	;pmid	22246241	12840228	22160140	22228088	21699495	22253909	21984169	22338096	21947091	22024383	22381755	22067609	22353286	22273669	22293191	21593570	22288569;	;formula	C4H7NaO2;	;reaxys	3629439
chebi:101336				N-[(2R,4aR,12aS)-5-methyl-2-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]ethanesulfonamide		InChI=1S/C23H34N4O6S/c1-4-34(30,31)24-16-5-8-20-18(13-16)23(29)26(3)19-7-6-17(33-21(19)15-32-20)14-22(28)27-11-9-25(2)10-12-27/h5,8,13,17,19,21,24H,4,6-7,9-12,14-15H2,1-3H3/t17-,19-,21-/m1/s1	RRCKKFPVDDPSKT-YFVAEKQCSA-N	494.606	C23H34N4O6S	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@@H](CC[C@@H](O3)CC(=O)N4CCN(CC4)C)N(C2=O)C		chebi:35358		lincs	LSM-12701;	;formula	C23H34N4O6S
chebi:108496				5-amino-4-(1H-benzimidazol-2-yl)-1-propan-2-yl-2H-pyrrol-3-one		WFWRAWUSRDKHDU-UHFFFAOYSA-N	CC(C)N1CC(=O)C(=C1N)C2=NC3=CC=CC=C3N2	C14H16N4O	256.304	InChI=1S/C14H16N4O/c1-8(2)18-7-11(19)12(13(18)15)14-16-9-5-3-4-6-10(9)17-14/h3-6,8H,7,15H2,1-2H3,(H,16,17)				lincs	LSM-19872;	;formula	C14H16N4O
chebi:98799				(2S,3S,3aR,9bR)-7-(1-cyclopentenyl)-3-(hydroxymethyl)-6-oxo-1-[1-oxo-2-(3-pyridinyl)ethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester		C25H27N3O5	InChI=1S/C25H27N3O5/c1-33-25(32)23-19(14-29)18-13-27-20(9-8-17(24(27)31)16-6-2-3-7-16)22(18)28(23)21(30)11-15-5-4-10-26-12-15/h4-6,8-10,12,18-19,22-23,29H,2-3,7,11,13-14H2,1H3/t18-,19-,22+,23-/m0/s1	MVZYZZDTAGMQFB-LBVMUVSTSA-N	449.500	COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CCCC4)[C@@H]2N1C(=O)CC5=CN=CC=C5)CO		chebi:51569		lincs	LSM-10178;	;formula	C25H27N3O5
chebi:121572				2-pyridin-4-yl-4-(1-pyrrolidinyl)quinazoline		C17H16N4	C1CCN(C1)C2=NC(=NC3=CC=CC=C32)C4=CC=NC=C4	InChI=1S/C17H16N4/c1-2-6-15-14(5-1)17(21-11-3-4-12-21)20-16(19-15)13-7-9-18-10-8-13/h1-2,5-10H,3-4,11-12H2	QKLVRDVIYGQGBC-UHFFFAOYSA-N	276.336				lincs	LSM-33015;	;formula	C17H16N4
chebi:105613				5-[[2-(methylthio)-5-pyrimidinyl]methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione		VJKULGQUVOULMY-UHFFFAOYSA-N	382.438	InChI=1S/C19H18N4O3S/c1-11(2)13-4-6-14(7-5-13)23-17(25)15(16(24)22-19(23)26)8-12-9-20-18(27-3)21-10-12/h4-11H,1-3H3,(H,22,24,26)	CC(C)C1=CC=C(C=C1)N2C(=O)C(=CC3=CN=C(N=C3)SC)C(=O)NC2=O	C19H18N4O3S				lincs	LSM-16976;	;formula	C19H18N4O3S
chebi:17203		chebi:45159	chebi:45040	chebi:6286	chebi:45100	chebi:21373	chebi:13154	chebi:42067	chebi:184637		L-proline		(-)-proline	prolinum	L-Prolin	prolina	L-alpha-pyrrolidinecarboxylic acid	(S)-pyrrolidine-2-carboxylic acid	P	C5H9NO2	L-proline	(-)-(S)-proline	PROLINE	L-pyrrolidine-2-carboxylic acid	proline	ONIBWKKTOPOVIA-BYPYZUCNSA-N	L-(-)-proline	(S)-2-pyrrolidinecarboxylic acid	(S)-2-carboxypyrrolidine	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1	(-)-2-pyrrolidinecarboxylic acid	L-Proline	(2S)-pyrrolidine-2-carboxylic acid	115.13050	2-Pyrrolidinecarboxylic acid	OC(=O)[C@@H]1CCCN1		chebi:24318	chebi:83813	chebi:15705	chebi:26271		wikipedia	L-proline;	;pdbechem	PRO;	;kegg	C00148	D00035;	;formula	C5H9NO2;	;cas	147-85-3;	;metacyc	PRO;	;knapsack	C00001388;	;reaxys	80810;	;beilstein	80810;	;hmdb	HMDB00162;	;gmelin	50152;	;drugbank	DB00172;	;pmid	19811425	22491679	16668324	14975886	19580280	19688381	19656302	18802692	16501220	22770225	22139509	15576824	15894682	22201772	22475019	18973300	22451406	16190672	15973048	22482728	16033917	17127472	15838615	16656443	17608428	19215998	16657874	11076505	12770004	18551589
chebi:23066		chebi:3538		cephalosporin		cephalosporins	cephalosphorins	cephalosphorin	183.18500	[H][C@]12SCC([*])=C(N1C(=O)[C@H]2[*])C(O)=O	C7H5NO3SR2	Cephalosporin		chebi:38311		wikipedia	Cephalosporin;	;kegg	C00875;	;pmid	10069359	11936371	6762896	12833570	8426246	3320614	24269048;	;formula	C7H5NO3SR2
chebi:99645				LSM-11024		WVFRUYXRTWIHMU-HSFWNXDSSA-N	InChI=1S/C35H42N4O4/c1-23-19-39(24(2)21-40)34(41)33-32(29-17-11-12-18-30(29)38(33)5)28-16-10-9-15-27(28)22-43-31(23)20-37(4)35(42)36-25(3)26-13-7-6-8-14-26/h6-18,23-25,31,40H,19-22H2,1-5H3,(H,36,42)/t23-,24+,25+,31+/m1/s1	C35H42N4O4	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@@H](C)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	582.734		chebi:46867		lincs	LSM-11024;	;formula	C35H42N4O4
chebi:47664				8-chloro-3-methyl-11-[1-(4-pyridylacetyl)piperidin-4-ylidene]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine		1-[4-(8-CHLORO-3-METHYL-5,6-DIHYDRO-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YLIDENE)-PIPERIDIN-1-YL]-2-PYRIDIN-4-YL-ETHANONE	KJDFLBHKZQUEFX-UHFFFAOYSA-N	Cc1cnc2c(CCc3cc(Cl)ccc3C2=C2CCN(CC2)C(=O)Cc2ccncc2)c1	1-[4-(8-chloro-3-methyl-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidin-1-yl]-2-(pyridin-4-yl)ethanone	C27H26ClN3O	443.96800	InChI=1S/C27H26ClN3O/c1-18-14-22-3-2-21-16-23(28)4-5-24(21)26(27(22)30-17-18)20-8-12-31(13-9-20)25(32)15-19-6-10-29-11-7-19/h4-7,10-11,14,16-17H,2-3,8-9,12-13,15H2,1H3				pdbechem	S01;	;reaxys	7667633;	;formula	C27H26ClN3O
chebi:131623				N(6)-(2-carboxyethyl)-L-lysine		C9H18N2O4	N(epsilon)-(2-carboxyethyl)-L-lysine	InChI=1S/C9H18N2O4/c10-7(9(14)15)3-1-2-5-11-6-4-8(12)13/h7,11H,1-6,10H2,(H,12,13)(H,14,15)/t7-/m0/s1	C(=O)([C@@H](N)CCCCNCCC(O)=O)O	N(epsilon)-carboxyethyl-L-lysine	N(epsilon)-carboxyethyllysine	SPBWCBIQZFYDOE-ZETCQYMHSA-N	218.251	N(epsilon)-(carboxyethyl)-L-lysine	N(6)-(2-carboxyethyl)-L-lysine		chebi:61063		reaxys	2723741;	;formula	C9H18N2O4
chebi:118273				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3-oxanyl]cyclopropanecarboxamide		C18H25N3O4	InChI=1S/C18H25N3O4/c22-11-16-15(21-18(24)13-1-2-13)4-3-14(25-16)9-17(23)20-10-12-5-7-19-8-6-12/h5-8,13-16,22H,1-4,9-11H2,(H,20,23)(H,21,24)/t14-,15+,16+/m1/s1	347.409	C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCC2=CC=NC=C2)CO)NC(=O)C3CC3	JWFDGUDYVUNEGC-PMPSAXMXSA-N				lincs	LSM-29722;	;formula	C18H25N3O4
chebi:62406				3-hydroxydecanoyl-3-hydroxydecanoic acid		CCCCCCCC(O)CC(=O)OC(CCCCCCC)CC(O)=O	InChI=1S/C20H38O5/c1-3-5-7-9-11-13-17(21)15-20(24)25-18(16-19(22)23)14-12-10-8-6-4-2/h17-18,21H,3-16H2,1-2H3,(H,22,23)	C20H38O5	3-[(3-hydroxydecanoyl)oxy]decanoic acid	ZFPAFAWFRTWCSK-UHFFFAOYSA-N	358.51270		chebi:33308	chebi:35868		pmid	16535135;	;formula	C20H38O5
chebi:49588		chebi:32997	chebi:49587		europium(2+)		MGVUQZZTJGLWJV-UHFFFAOYSA-N	Eu	europium(2+)	[Eu++]	InChI=1S/Eu/q+2	EUROPIUM ION	Eu(2+)	europium(2+) ion	151.96400	europium(II) cation				pdbechem	EU;	;gmelin	6844;	;formula	151.96400	Eu
chebi:62667				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	C96H162N5O60R	alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer	Human glycolipid G9-B	2346.31100	(Gal)5 (Glc)1 (GlcNAc)3 (LFuc)1 (Neu5Ac)1 (Cer)1		chebi:62565		kegg	G02670;	;pmid	6194883;	;formula	C96H162N5O60R
chebi:125169				1-ethenyl-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3-methyl-3,4-dihydro-1H-isoquinoline		353.456	CC1CC2=CC(=C(C=C2C(N1CC3=CC=C(C=C3)OC)C=C)OC)OC	InChI=1S/C22H27NO3/c1-6-20-19-13-22(26-5)21(25-4)12-17(19)11-15(2)23(20)14-16-7-9-18(24-3)10-8-16/h6-10,12-13,15,20H,1,11,14H2,2-5H3	C22H27NO3	QHFXSVVSNIIZOH-UHFFFAOYSA-N				lincs	LSM-36635;	;formula	C22H27NO3
chebi:77428				nitroflurbiprofen		C=1C=C(C=CC1)C2=C(F)C=C(C(C(=O)OCCCCO[N+](=O)[O-])C)C=C2	4-(nitrooxy)butyl 2-(2-fluorobiphenyl-4-yl)propanoate	Nitroxybutyl flurbiprofen	DLWSRGHNJVLJAH-UHFFFAOYSA-N	Flurbinitroxybutylester	4-(Nitrooxy)butyl 2-fluoro-alpha-methyl-(1,1'-biphenyl)-4-acetate	C19H20FNO5	InChI=1S/C19H20FNO5/c1-14(19(22)25-11-5-6-12-26-21(23)24)16-9-10-17(18(20)13-16)15-7-3-2-4-8-15/h2-4,7-10,13-14H,5-6,11-12H2,1H3	361.365		chebi:33308		cas	158836-71-6;	;pmid	7545516	15202730	9974120	9343749	8982652	17258737	14729123	17482436	11746392	18465650	12835894	15470334	16491094	8528547	9203938	17122968	9530274	7495106	8938015;	;formula	C19H20FNO5;	;reaxys	8433798
chebi:132732				triacylglycerol 55:10		C58H92O6	C(C(OC(*)=O)COC(=O)*)OC(=O)*	TAG(55:10)	triacylglycerol(55:10)	173.101	TG(55:10)	TAG 55:10	TG 55:10		chebi:17855		formula	C58H92O6
chebi:120891				3-(1,3-dihydrobenzimidazol-2-ylidene)-1-pentylquinoline-2,4-dione		347.411	YRCNRBUDRZXJBW-UHFFFAOYSA-N	InChI=1S/C21H21N3O2/c1-2-3-8-13-24-17-12-7-4-9-14(17)19(25)18(21(24)26)20-22-15-10-5-6-11-16(15)23-20/h4-7,9-12,22-23H,2-3,8,13H2,1H3	C21H21N3O2	CCCCCN1C2=CC=CC=C2C(=O)C(=C3NC4=CC=CC=C4N3)C1=O				lincs	LSM-32334;	;formula	C21H21N3O2
chebi:32091				remifentanil hydrochloride		Ultiva	4-(methoxycarbonyl)-1-(3-methoxy-3-oxopropyl)-4-[phenyl(propanoyl)amino]piperidinium chloride	412.90800	remifentanil HCl	WFBMIPUMYUHANP-UHFFFAOYSA-N	InChI=1S/C20H28N2O5.ClH/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2;/h5-9H,4,10-15H2,1-3H3;1H	C20H29ClN2O5	[Cl-].CCC(=O)N(c1ccccc1)C1(CC[NH+](CCC(=O)OC)CC1)C(=O)OC	methyl 1-(3-methoxy-3-oxopropyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate hydrochloride				cas	132539-07-2;	;drugbank	DB00899;	;kegg	D01177;	;reaxys	8660300;	;formula	C20H29ClN2O5
chebi:84884				24-methylhexacosanoic acid		410.71650	QKVYEHVFHQOMSA-UHFFFAOYSA-N	24-methylhexacosanoic acid	CCC(C)CCCCCCCCCCCCCCCCCCCCCCC(O)=O	C27H54O2	24-methylcerotic acid	InChI=1S/C27H54O2/c1-3-26(2)24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27(28)29/h26H,3-25H2,1-2H3,(H,28,29)		chebi:27283	chebi:39417	chebi:62499		reaxys	1728823;	;formula	C27H54O2;	;lipid_maps_instance	LMFA01020025
chebi:84567				1-palmitoleoyl-2-linoleoyl-sn-glycero-3-phosphocholine		PC(16:1(9Z)/18:2(9Z,12Z))	PC(16:1/18:2)	Phosphatidylcholine(16:1/18:2)	PC(16:1n7/18:2n6)	GPCho(16:1w7/18:2w6)	(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	Phosphatidylcholine(16:1n7/18:2n6)	C42H78NO8P	PC(16:1w7/18:2w6)	InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16-17,19-21,40H,6-13,15,18,22-39H2,1-5H3/b16-14-,19-17-,21-20-/t40-/m1/s1	1-(9Z-hexadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine	Phosphatidylcholine(16:1w7/18:2w6)	GPCho(16:1/18:2)	GPCho(16:1n7/18:2n6)	756.04440	CCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	QJWDAOSZZYVBJZ-KXESGEQTSA-N		chebi:64424		hmdb	HMDB08006;	;formula	C42H78NO8P;	;lipid_maps_instance	LMGP01010690
chebi:130926				(5R,8R)-8-methyl-5-phenyl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		InChI=1S/C16H20N4O2/c1-12-7-8-14-9-17-19-20(14)11-22-10-15(18-16(12)21)13-5-3-2-4-6-13/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,18,21)/t12-,15+/m1/s1	NXXAXMCWRFDCJQ-DOMZBBRYSA-N	C16H20N4O2	300.356	C[C@@H]1CCC2=CN=NN2COC[C@H](NC1=O)C3=CC=CC=C3				lincs	LSM-42474;	;formula	C16H20N4O2
chebi:60315				L-homocysteine thiolactone		(S)-3-aminodihydro-2(3H)-thiophenone	C4H7NOS	117.16900	KIWQWJKWBHZMDT-VKHMYHEASA-N	homocysteine thiolactone	N[C@H]1CCSC1=O	InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1	(3S)-3-aminodihydrothiophen-2(3H)-one		chebi:60317		beilstein	80591;	;cas	2338-04-7;	;pmid	15131313;	;formula	C4H7NOS
chebi:91963				1,1,1-trichloro-3-pyridin-4-yl-2-propanol		NGTDJJKTGRNNAU-UHFFFAOYSA-N	InChI=1S/C8H8Cl3NO/c9-8(10,11)7(13)5-6-1-3-12-4-2-6/h1-4,7,13H,5H2	240.514	C1=CN=CC=C1CC(C(Cl)(Cl)Cl)O	C8H8Cl3NO				lincs	LSM-1917;	;formula	C8H8Cl3NO
chebi:51044				tegaserod maleate		CPDDZSSEAVLMRY-FEQFWAPWSA-N	3-(5-Methoxy-1H-indol-3-ylmethylene)-N-pentylcarbazimidamide hydrogen maleate	C16H23N5O.C4H4O4	C20H27N5O5	[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.CCCCCNC(=N)N\\N=C\\c1c[nH]c2ccc(OC)cc12	2-[(5-methoxy-1H-indol-3-yl)methylene]-N-pentylhydrazinecarboximidamide (2Z)-but-2-enedioic acid	InChI=1S/C16H23N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8)/b20-11+;2-1-	417.45890	SDZ-HTF 919				cas	189188-57-6;	;drugbank	DB01079;	;kegg	D02730;	;formula	C16H23N5O.C4H4O4	C20H27N5O5
chebi:86605				Dehydrodiveratraldehyde		C18H18O6	InChI=1S/C18H18O6/c1-21-15-7-11(9-19)5-13(17(15)23-3)14-6-12(10-20)8-16(22-2)18(14)24-4/h5-10H,1-4H3	330.110338296	VCSKREAXBWDNTH-UHFFFAOYSA-N	COC1=CC(=CC(C=2C=C(C=C(C2OC)OC)C=O)=C1OC)C=O		chebi:18000		formula	C18H18O6
chebi:28453		chebi:1295	chebi:387	chebi:19800		(20S)-20-hydroxypregn-4-en-3-one		[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)O	20alpha-Hydroxypregn-4-en-3-one	C21H32O2	InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16-,17+,18-,19-,20-,21+/m0/s1	20alpha-dihydroprogesterone	RWBRUCCWZPSBFC-RXRZZTMXSA-N	dihydroprogesterone	(20S)-hydroxypregn-4-en-3-one	20alpha-Hydroxyprogesterone	20alpha-Hydroxy-4-pregnen-3-one	316.47758	(S)-20-Hydroxypregn-4-en-3-one	(20S)-20-hydroxypregn-4-en-3-one		chebi:36728		beilstein	2220567	5754299;	;cas	145-14-2;	;kegg	C03965	C04042;	;formula	C21H32O2
chebi:111101				N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C29H42N4O5	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C	526.669	FBKKOHUHBUWDTB-RSOWOKRSSA-N	InChI=1S/C29H42N4O5/c1-20-17-33(21(2)19-34)29(36)25-16-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)38-22(3)8-6-7-15-37-27(20)18-32(4)5/h9-14,16,20-22,27,34H,6-8,15,17-19H2,1-5H3,(H,31,35)/t20-,21+,22-,27-/m1/s1		chebi:24995		lincs	LSM-22544;	;formula	C29H42N4O5
chebi:99229				2-[(2R,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C29H38N4O6S	570.702	InChI=1S/C29H38N4O6S/c1-3-40(36,37)31-21-9-12-26-24(15-21)29(35)32(2)25-11-10-23(39-27(25)19-38-26)16-28(34)30-22-13-14-33(18-22)17-20-7-5-4-6-8-20/h4-9,12,15,22-23,25,27,31H,3,10-11,13-14,16-19H2,1-2H3,(H,30,34)/t22-,23+,25+,27+/m0/s1	IJWLFSVDDGQQHF-CXQACEEJSA-N	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@@H](CC[C@@H](O3)CC(=O)N[C@H]4CCN(C4)CC5=CC=CC=C5)N(C2=O)C		chebi:35358		lincs	LSM-10608;	;formula	C29H38N4O6S
chebi:61450				(2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate(2-)		O\\C(=C\\C=C/C(=O)/C=C/C([O-])=O)C([O-])=O	InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2/b2-1-,5-4+,7-3+	210.14030	(2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate dianion	WCJYZUFKKTYNLB-PFCALIJCSA-L	C9H6O6	(2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate		chebi:58637		metacyc	CPD0-2184;	;formula	C9H6O6
chebi:96245				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,1-dimethyl-6-indolecarboxamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)N=N2)[C@H](C)CO	BWTMYHAPSQQINJ-KHCICDEESA-N	C26H36N6O4	InChI=1S/C26H36N6O4/c1-18-13-32(19(2)16-33)25(34)6-5-10-31-14-22(27-28-31)17-36-24(18)15-30(4)26(35)21-8-7-20-9-11-29(3)23(20)12-21/h7-9,11-12,14,18-19,24,33H,5-6,10,13,15-17H2,1-4H3/t18-,19-,24-/m1/s1	496.603		chebi:24995		lincs	LSM-7624;	;formula	C26H36N6O4
chebi:74313				(12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA(4-)		(12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriconta-12,15,18,21,24,27-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	C51H76N7O18P3S	(12Z,15Z,18Z,21Z,24Z,27Z)-3-ketotriacontahexaenoyl-CoA(4-)	3-keto-(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4-)	3-oxo-C30:6(omega-3)-CoA(4-)	InChI=1S/C51H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,37-38,40,44-46,50,62-63H,4,7,10,13,16,19,22-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t40-,44-,45-,46+,50-/m1/s1	3-oxo-(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4-)	3-oxo-(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA	BFUZZODUNWZTTG-OOTIUQQPSA-J	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-oxo-all-cis-(omega-3)-triacontahexaenoyl-CoA(4-)	(12Z,15Z,18Z,21Z,24Z,27Z)-3-ketotriacontahexaenoyl-coenzyme A(4-)	1200.17200		chebi:57347		formula	C51H76N7O18P3S
chebi:102114				2-[(2R,4aS,12aR)-5-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide		InChI=1S/C27H33FN4O5/c1-16(2)30-27(35)31-19-8-11-23-21(12-19)26(34)32(3)22-10-9-20(37-24(22)15-36-23)13-25(33)29-14-17-4-6-18(28)7-5-17/h4-8,11-12,16,20,22,24H,9-10,13-15H2,1-3H3,(H,29,33)(H2,30,31,35)/t20-,22+,24+/m1/s1	C27H33FN4O5	CMDXATVLXHEPLP-SFLYRZDNSA-N	CC(C)NC(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@H](CC[C@@H](O3)CC(=O)NCC4=CC=C(C=C4)F)N(C2=O)C	512.574				lincs	LSM-13474;	;formula	C27H33FN4O5
chebi:130453				[(8S,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-(phenylmethyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		CC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)S(=O)(=O)CC5=CC=CC=C5	C29H34N2O3S	TYDVUMQVQAFQQR-NLDZOOGBSA-N	490.659	InChI=1S/C29H34N2O3S/c1-22-9-5-6-12-26(22)24-13-15-25(16-14-24)29-27-19-30(17-7-8-18-31(27)28(29)20-32)35(33,34)21-23-10-3-2-4-11-23/h2-6,9-16,27-29,32H,7-8,17-21H2,1H3/t27-,28-,29+/m1/s1				lincs	LSM-42002;	;formula	C29H34N2O3S
chebi:6810				Methandrostenolone		C20H28O2	Methandrostenolone	DIANABOL (TN)				cas	72-63-9;	;kegg	D00389;	;formula	C20H28O2
chebi:101922				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		InChI=1S/C29H39N3O7S/c1-37-24-7-10-26(11-8-24)40(35,36)32-18-23(33)19-38-20-28-27(32)12-9-25(39-28)15-29(34)30-22-13-14-31(17-22)16-21-5-3-2-4-6-21/h2-8,10-11,22-23,25,27-28,33H,9,12-20H2,1H3,(H,30,34)/t22-,23+,25+,27+,28-/m0/s1	573.703	COC1=CC=C(C=C1)S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)N[C@H]4CCN(C4)CC5=CC=CC=C5)O	C29H39N3O7S	IXXIZSABFJAVRH-WYKYZISXSA-N		chebi:35358		lincs	LSM-13283;	;formula	C29H39N3O7S
chebi:50436		chebi:11308	chebi:29683		10beta-hydroxytaxa-4(20),11-dien-5alpha-yl acetate		346.50356	5alpha-Acetoxytaxa-4(20),11(12)-dien-10beta-ol	10beta-Hydroxytaxa-4(20),11-dien-5alpha-yl acetate	BMPKIAPYMZISRD-PQTWGXLHSA-N	[H][C@]12CCC(C)=C([C@@H](O)C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])C1)C2(C)C	InChI=1S/C22H34O3/c1-13-7-8-16-11-17-14(2)19(25-15(3)23)9-10-22(17,6)12-18(24)20(13)21(16,4)5/h16-19,24H,2,7-12H2,1,3-6H3/t16-,17+,18-,19-,22-/m0/s1	10beta-hydroxytaxa-4(20),11-dien-5alpha-yl acetate	C22H34O3		chebi:47622		cas	337515-55-6;	;kegg	C11898;	;formula	C22H34O3	346.50356;	;lipid_maps_instance	LMPR0104390006
chebi:79175				(2E)-17-hydroxyheptadec-2-enoic acid		OCCCCCCCCCCCCCC\\C=C\\C(O)=O	284.43420	C17H32O3	(E)-17-hydroxyheptadec-2-enoic acid	InChI=1S/C17H32O3/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(19)20/h13,15,18H,1-12,14,16H2,(H,19,20)/b15-13+	(2E)-17-hydroxyheptadec-2-enoic acid	NLNJBCNCLWUPKI-FYWRMAATSA-N		chebi:15904	chebi:79020	chebi:10615	chebi:131869	chebi:59202		reaxys	18655793;	;formula	C17H32O3
chebi:106052				3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one		278.396	C13H14N2OS2	ZDHGJHRONIXYAM-UHFFFAOYSA-N	InChI=1S/C13H14N2OS2/c1-2-7-15-12(16)10-8-5-3-4-6-9(8)18-11(10)14-13(15)17/h2H,1,3-7H2,(H,14,17)	C=CCN1C(=O)C2=C(NC1=S)SC3=C2CCCC3				lincs	LSM-17413;	;formula	C13H14N2OS2
chebi:108967				2-(2,3,4-trimethoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one		VWABRPAMTFPUBM-UHFFFAOYSA-N	InChI=1S/C17H17NO5/c1-20-13-9-8-11(14(21-2)15(13)22-3)17-18-16(19)10-6-4-5-7-12(10)23-17/h4-9,17H,1-3H3,(H,18,19)	C17H17NO5	315.321	COC1=C(C(=C(C=C1)C2NC(=O)C3=CC=CC=C3O2)OC)OC				lincs	LSM-20365;	;formula	C17H17NO5
chebi:75108				linoelaidic acid		CCCCC\\C=C\\C\\C=C\\CCCCCCCC(O)=O	C18H32O2	C18:2, n-6,9 all-trans	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9+	trans-9,trans-12-Linoleic acid	OYHQOLUKZRVURQ-AVQMFFATSA-N	9E,12E-octadecadienoic acid	280.44550	18:2, n-6,9 all-trans	(9E,12E)-octadeca-9,12-dienoic acid		chebi:36009	chebi:25627		wikipedia	Linoelaidic_acid;	;hmdb	HMDB06270;	;formula	C18H32O2;	;lipid_maps_instance	LMFA01030123;	;cas	506-21-8;	;pmid	22216328	23945414	23065354	6818563	22198657	1943087;	;reaxys	1727104
chebi:16217		chebi:4159	chebi:20988	chebi:43753	chebi:12957		D-glucono-1,5-lactone		OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O	PHOQVHQSTUBQQK-SQOUGZDYSA-N	Glucarolactone	D-Gluconolactone	Gluconolactone	D-Aldonolactone	D-gluconic acid delta-lactone	D-threo-Aldono-1,5-lactone	D-glucono-1,5-lactone	Gluconic acid lactone	InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1	C6H10O6	delta-Gluconolactone	Gluconic lactone	delta-D-gluconolactone	178.14000	gluconic delta-lactone	(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one	1,5-D-gluconolactone	1,5-Gluconolactone	D-Glucono-1,5-lactone	D-gluconic acid lactone	(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one		chebi:24267	chebi:74105		wikipedia	Gluconolactone;	;cas	90-80-2;	;pdbechem	LGC;	;kegg	C00198	D04332;	;hmdb	HMDB00150;	;gmelin	50890;	;formula	C6H10O6;	;beilstein	83286;	;drugbank	DB04564;	;pmid	24392858	23349779;	;reaxys	83286
chebi:25579				nonanone		nonanones		chebi:17087		
chebi:45348				3-\{6-[5-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-benzimidazol-2-yl\}phenol		[H]Oc1c([H])c([H])c([H])c(c1[H])-c1nc2c([H])c([H])c(c([H])c2n1[H])-c1nc2nc(c([H])c([H])c2n1[H])N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	3-{6-[5-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-benzimidazol-2-yl}phenol	3-[5-[5-(4-METHYL-PIPERAZIN-1-YL)-1H-IMIDAZO[4,5-B]PYRIDIN-2-YL]-BENZIMIDAZOL-2-YL]-PHENOL	InChI=1S/C24H23N7O/c1-30-9-11-31(12-10-30)21-8-7-19-24(28-21)29-23(26-19)16-5-6-18-20(14-16)27-22(25-18)15-3-2-4-17(32)13-15/h2-8,13-14,32H,9-12H2,1H3,(H,25,27)(H,26,28,29)	VDFACTPXXYZXTP-UHFFFAOYSA-N	425.48600	C24H23N7O				pdbechem	RO2;	;formula	C24H23N7O
chebi:115162				3-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		491.602	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H33N3O6S/c1-16-13-25-17(2)15-33-22-11-18(9-10-21(22)24(28)27(3)14-23(16)32-5)26-34(29,30)20-8-6-7-19(12-20)31-4/h6-12,16-17,23,25-26H,13-15H2,1-5H3/t16-,17+,23-/m0/s1	HWGKHULHTVQYGT-MFEFFIJZSA-N	C24H33N3O6S		chebi:24995		lincs	LSM-26622;	;formula	C24H33N3O6S
chebi:125724				1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-[oxo(2-pyridinyl)methyl]-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-methoxyethanone		492.568	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)C(=O)C5=CC=CC=N5)C(=O)COC)CO	C27H32N4O5	InChI=1S/C27H32N4O5/c1-29-21-14-18(36-3)7-8-19(21)24-25(29)22(15-32)31(23(33)16-35-2)17-27(24)9-12-30(13-10-27)26(34)20-6-4-5-11-28-20/h4-8,11,14,22,32H,9-10,12-13,15-17H2,1-3H3/t22-/m1/s1	OWXHTGNPONOMFJ-JOCHJYFZSA-N				lincs	LSM-37293;	;formula	C27H32N4O5
chebi:16383		chebi:23306	chebi:12798		cis-aconitate(3-)		InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1-	(1Z)-prop-1-ene-1,2,3-tricarboxylate	GTZCVFVGUGFEME-IWQZZHSRSA-K	cis-aconitate	[O-]C(=O)C\\C(=C\\C([O-])=O)C([O-])=O	C6H3O6	171.08442		chebi:22210		kegg	C00417;	;gmelin	329168;	;metacyc	CIS-ACONITATE;	;formula	C6H3O6
chebi:115006				3-methyl-2-thiophenecarboxylic acid [2-(4-morpholinyl)-2-oxoethyl] ester		C12H15NO4S	269.318	InChI=1S/C12H15NO4S/c1-9-2-7-18-11(9)12(15)17-8-10(14)13-3-5-16-6-4-13/h2,7H,3-6,8H2,1H3	CC1=C(SC=C1)C(=O)OCC(=O)N2CCOCC2	HSBGEASFQTWFHZ-UHFFFAOYSA-N		chebi:48436		lincs	LSM-26468;	;formula	C12H15NO4S
chebi:74753				Pro-Ala		Prolyl-Alanine	L-prolyl-L-alanine	prolylalanine	L-Pro-L-Ala	C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O	FELJDCNGZFDUNR-WDSKDSINSA-N	InChI=1S/C8H14N2O3/c1-5(8(12)13)10-7(11)6-3-2-4-9-6/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1	C8H14N2O3	186.20840	PA		chebi:46761		hmdb	HMDB29010;	;reaxys	5527167;	;formula	C8H14N2O3
chebi:47819				N(5)-[amino(hydroxyimino)methyl]-L-ornithine		FQWRAVYMZULPNK-BYPYZUCNSA-N	190.20052	C6H14N4O3	InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1	N[C@@H](CCCNC(N)=NO)C(O)=O	N(5)-[amino(hydroxyimino)methyl]-L-ornithine		chebi:28538	chebi:47826		beilstein	4310566;	;formula	C6H14N4O3
chebi:63461				achilleol B		[H][C@@]1(CC\\C(C)=C\\CCC2=C(C)CC[C@@]3(C)CCC(C)(C)C[C@@]23[H])C(=C)CC[C@H](O)C1(C)C	achilleol B	(1S,3R)-2,2-dimethyl-4-methylidene-3-{(3E)-3-methyl-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]hex-3-en-1-yl}cyclohexanol	C30H50O	OPDQSNQDIGJUIR-FEHKDBFISA-N	426.71740	InChI=1S/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,25-27,31H,3,9,11-20H2,1-2,4-8H3/b21-10+/t25-,26+,27+,30+/m1/s1				formula	C30H50O
chebi:38309				GDP-beta-S		Guanyl-5'-yl thiophosphate	Guanosine 5'-O-(2-thiodiphosphate)	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O	InChI=1S/C10H15N5O10P2S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(24-9)1-23-26(19,20)25-27(21,22)28/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H2,21,22,28)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1	459.26732	guanosine 5'-(trihydrogen 3-thiodiphosphate)	QJXJXBXFIOTYHB-UUOKFMHZSA-N	Gdp(beta-S)	C10H15N5O10P2S				cas	71376-97-1;	;formula	C10H15N5O10P2S
chebi:64746				potassium citrate monohydrate		tripotassium citrate monohydrate	O.[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O	324.40990	C6H7K3O8	InChI=1S/C6H8O7.3K.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;1H2/q;3*+1;/p-3	potassium citrate	potassium citrate.H2O	tripotassium 2-hydroxypropane-1,2,3-tricarboxylate--water (1/1)	PJAHUDTUZRZBKM-UHFFFAOYSA-K	Urocit-K				cas	6100-05-6;	;kegg	D05578;	;reaxys	3924344;	;formula	C6H7K3O8
chebi:95330				1-ethyl-6-methyl-3-(2-phenylethenyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione		InChI=1S/C16H15N5O2/c1-3-21-14-13(15(22)20(2)16(23)18-14)17-12(19-21)10-9-11-7-5-4-6-8-11/h4-10H,3H2,1-2H3	BMHKZVDHCKLDME-UHFFFAOYSA-N	309.323	C16H15N5O2	CCN1C2=NC(=O)N(C(=O)C2=NC(=N1)C=CC3=CC=CC=C3)C				lincs	LSM-6696;	;formula	C16H15N5O2
chebi:108789				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C28H35Cl2N5O5S/c1-18-12-35(19(2)16-36)28(37)11-21-10-22(32-41(38,39)27-15-34(4)17-31-27)6-8-25(21)40-26(18)14-33(3)13-20-5-7-23(29)24(30)9-20/h5-10,15,17-19,26,32,36H,11-14,16H2,1-4H3/t18-,19-,26+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	C28H35Cl2N5O5S	VWQPHETXZDMYNJ-UDCNLSRBSA-N	624.581		chebi:35358		lincs	LSM-20188;	;formula	C28H35Cl2N5O5S
chebi:125435				(3R,4S)-5-[6-amino-2-[2-[4-[3-(2-aminoethylamino)-3-oxopropyl]phenyl]ethylamino]-9-purinyl]-N-ethyl-3,4-dihydroxy-2-oxolanecarboxamide		CCNC(=O)C1[C@@H]([C@@H](C(O1)N2C=NC3=C2N=C(N=C3N)NCCC4=CC=C(C=C4)CCC(=O)NCCN)O)O	C25H35N9O5	UXUFTKZYJYGMGO-DTUBHJHESA-N	InChI=1S/C25H35N9O5/c1-2-28-23(38)20-18(36)19(37)24(39-20)34-13-31-17-21(27)32-25(33-22(17)34)30-11-9-15-5-3-14(4-6-15)7-8-16(35)29-12-10-26/h3-6,13,18-20,24,36-37H,2,7-12,26H2,1H3,(H,28,38)(H,29,35)(H3,27,30,32,33)/t18-,19+,20?,24?/m1/s1	541.604		chebi:26394		lincs	LSM-36926;	;formula	C25H35N9O5
chebi:72515				sphingomyelin 34:3		C39H75N2O6P	SM(34:3)	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	SM 34:3	sphingomyelin(34:3)	698.53624		chebi:64583		formula	C39H75N2O6P
chebi:85278				17beta-hydroxyandrostan-3-one		290.44030	NVKAWKQGWWIWPM-QHDNXLQLSA-N	C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O	17beta-hydroxyandrostanone	C19H30O2	(17beta)-17-hydroxyandrostan-3-one	dihydrotestosterone	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12?,14-,15-,16-,17-,18-,19-/m0/s1		chebi:47788		cas	29873-50-5;	;formula	C19H30O2
chebi:44164				7-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine		2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLSULFANYLMETHYL-TETRAHYDRO-FURAN-3,4-DIOL	WBPLMFVTQMIPLW-MFYTUXHUSA-N	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])SC([H])([H])[H])[C@@]1([H])O[H])n1c([H])c([H])c2c(nc([H])nc12)N([H])[H]	296.34660	7-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine	C12H16N4O3S	InChI=1S/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8-,9-,12-/m1/s1				pdbechem	MTH;	;formula	C12H16N4O3S
chebi:70706				vilazodone(1+)		C26H28N5O2	4-(2-carbamoyl-1-benzofuran-5-yl)-1-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-ium	SGEGOXDYSFKCPT-UHFFFAOYSA-O	InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)/p+1	442.53280	vilazodone cation	NC(=O)c1cc2cc(ccc2o1)N1CC[NH+](CCCCc2c[nH]c3ccc(cc23)C#N)CC1				formula	C26H28N5O2
chebi:93358				4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]pyridine		360.342	C20H13FN4O2	BGIYKDUASORTBB-UHFFFAOYSA-N	InChI=1S/C20H13FN4O2/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(8-4-15)25(26)27/h1-12H,(H,23,24)	C1=CC(=CC=C1C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F)[N+](=O)[O-]				lincs	LSM-3731;	;formula	C20H13FN4O2
chebi:89785				DG(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z)/0:0)		DG(20:3w9/20:3w6)	Diacylglycerol(40:6)	(2S)-3-hydroxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate	1-Meadoyl-2-homo-g-linolenoyl-sn-glycerol	1-Meadoyl-2-homo-gamma-linolenoyl-sn-glycerol	Diacylglycerol	Diglyceride	O(C[C@](CO)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])C(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O	Diacylglycerol(20:3/20:3)	Diacylglycerol(20:3n9/20:3n6)	DG(20:3/20:3)	DG(40:6)	DAG(20:3n9/20:3n6)	InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,23-26,29,31,41,44H,3-11,13,15-16,21-22,27-28,30,32-40H2,1-2H3/b14-12-,19-17-,20-18-,25-23-,26-24-,31-29-/t41-/m0/s1	Diacylglycerol(20:3w9/20:3w6)	DAG(20:3/20:3)	DAG(20:3w9/20:3w6)	DG(20:3n9/20:3n6)	CUMKGQFYKIGEIE-SKHAEIFUSA-N	669.030	DAG(40:6)	C43H72O5		chebi:18035		hmdb	HMDB07459;	;pmid	20671299;	;formula	C43H72O5
chebi:26374				pterin		pterin	4-oxopterin	pteridoxamine	C6H5N5O				cas	2236-60-4;	;kegg	C00715;	;formula	C6H5N5O
chebi:28411		chebi:2595	chebi:22356		allicin		Allicin	2-Propene-1-sulfinothioic acid S-2-propenyl ester	JDLKFOPOAOFWQN-UHFFFAOYSA-N	InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2	thio-2-propene-1-sulfinic acid S-allyl ester	162.27500	C=CCSS(=O)CC=C	C6H10OS2	S-allyl prop-2-ene-1-sulfinothioate				cas	539-86-6;	;beilstein	1752823;	;kegg	C07600;	;knapsack	C00001242;	;formula	C6H10OS2
chebi:111417				3-(4-chlorophenyl)sulfonyl-N-[2,5-diethoxy-4-(4-morpholinyl)phenyl]propanamide		C23H29ClN2O6S	CCOC1=CC(=C(C=C1N2CCOCC2)OCC)NC(=O)CCS(=O)(=O)C3=CC=C(C=C3)Cl	InChI=1S/C23H29ClN2O6S/c1-3-31-21-16-20(26-10-12-30-13-11-26)22(32-4-2)15-19(21)25-23(27)9-14-33(28,29)18-7-5-17(24)6-8-18/h5-8,15-16H,3-4,9-14H2,1-2H3,(H,25,27)	497.006	VVBPVAVJVPCQNZ-UHFFFAOYSA-N				lincs	LSM-22873;	;formula	C23H29ClN2O6S
chebi:113956				4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C30H35N3O6/c1-19-15-33(20(2)18-34)29(35)26-13-24(23-6-5-7-25(12-23)38-4)14-31-28(26)39-27(19)17-32(3)16-21-8-10-22(11-9-21)30(36)37/h5-14,19-20,27,34H,15-18H2,1-4H3,(H,36,37)/t19-,20+,27+/m0/s1	533.617	OEKKMSVCCRMVHL-ASHZAFPQSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	C30H35N3O6				lincs	LSM-25388;	;formula	C30H35N3O6
chebi:116083				N-(3-methylphenyl)-2-[4-[(5-methyl-2-thiophenyl)methylidene]-2,5-dioxo-1-imidazolidinyl]acetamide		CC1=CC(=CC=C1)NC(=O)CN2C(=O)C(=CC3=CC=C(S3)C)NC2=O	355.413	QJCCIJNTDDNXKC-UHFFFAOYSA-N	C18H17N3O3S	InChI=1S/C18H17N3O3S/c1-11-4-3-5-13(8-11)19-16(22)10-21-17(23)15(20-18(21)24)9-14-7-6-12(2)25-14/h3-9H,10H2,1-2H3,(H,19,22)(H,20,24)				lincs	LSM-27539;	;formula	C18H17N3O3S
chebi:130049				N-[[(3R,9R,10R)-16-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-(dimethylamino)-N-methylbutanamide		683.836	InChI=1S/C36H53N5O8/c1-24-20-41(25(2)22-42)35(44)29-18-27(37-36(45)38-28-13-15-31-32(19-28)48-23-47-31)12-14-30(29)49-26(3)10-7-8-17-46-33(24)21-40(6)34(43)11-9-16-39(4)5/h12-15,18-19,24-26,33,42H,7-11,16-17,20-23H2,1-6H3,(H2,37,38,45)/t24-,25+,26-,33+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	C36H53N5O8	GUDRVYMVDJFNLW-PIMCHDTMSA-N		chebi:24995		lincs	LSM-41600;	;formula	C36H53N5O8
chebi:86199				1-eicosanoyl-2-[(11Z,14Z)-eicosadienoyl]-sn-glycero-3-phosphocholine		PC(20:0/20:2(11Z,14Z))	GPCho(20:0/20:2w6)	Phosphatidylcholine(20:0/20:2w6)	PC(20:0/20:2n6)	DGKXFLANAYRYMU-BYZVZMPQSA-N	1-Arachidonyl-2-eicosadienoyl-sn-glycero-3-phosphocholine	GPCho(20:0/20:2n6)	842.21970	PC(20:0/20:2w6)	C48H92NO8P	(2R)-2-{[(11Z,14Z)-icosa-11,14-dienoyl]oxy}-3-(icosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\\C=C/C\\C=C/CCCCC	InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,46H,6-14,16,18-20,22,24-45H2,1-5H3/b17-15-,23-21-/t46-/m1/s1	Phosphatidylcholine(20:0/20:2n6)		chebi:66864		hmdb	HMDB08276;	;formula	C48H92NO8P;	;lipid_maps_instance	LMGP01011021
chebi:119033				N-[(2R,3S,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		InChI=1S/C18H28N2O5/c21-11-16-15(20-18(23)13-5-7-24-8-6-13)4-3-14(25-16)9-17(22)19-10-12-1-2-12/h3-4,12-16,21H,1-2,5-11H2,(H,19,22)(H,20,23)/t14-,15-,16-/m0/s1	LATIXEUUNJKTQG-JYJNAYRXSA-N	C1CC1CNC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3CCOCC3	C18H28N2O5	352.426				lincs	LSM-30482;	;formula	C18H28N2O5
chebi:7505				Neoisostegane		UAFHDDGMOVOBAW-DZGCQCFKSA-N	C23H26O7	414.449	COc1cc2C[C@H]3COC(=O)[C@@H]3Cc3c(OC)c(OC)c(OC)cc3-c2cc1OC	Neoisostegane	InChI=1S/C23H26O7/c1-25-18-7-12-6-13-11-30-23(24)15(13)8-17-16(14(12)9-19(18)26-2)10-20(27-3)22(29-5)21(17)28-4/h7,9-10,13,15H,6,8,11H2,1-5H3/t13-,15+/m0/s1		chebi:25000		cas	87084-98-8;	;kegg	C10707;	;knapsack	C00002613;	;formula	C23H26O7
chebi:98988				LSM-10367		InChI=1S/C32H38N4O5/c1-19-15-36(20(2)17-37)32(39)30-29(25-13-9-10-14-26(25)35(30)6)24-12-8-7-11-23(24)18-40-27(19)16-34(5)31(38)28-21(3)33-41-22(28)4/h7-14,19-20,27,37H,15-18H2,1-6H3/t19-,20-,27-/m1/s1	C32H38N4O5	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@H](C)CO	558.669	LBGXIXNVJUEMSO-SEXOINJZSA-N		chebi:46867		lincs	LSM-10367;	;formula	C32H38N4O5
chebi:18205		chebi:10261	chebi:43854	chebi:12327	chebi:22404		alpha-D-mannose 1-phosphate		alpha-D-Mannose 1-phosphate	alpha-D-mannopyranose 1-(dihydrogen phosphate)	InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1	OC[C@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O	alpha-D-mannose 1-phosphate	260.13578	1-O-phosphono-alpha-D-mannopyranose	C6H13O9P	HXXFSFRBOHSIMQ-RWOPYEJCSA-N		chebi:16326	chebi:35374		pmid	9451026	16540464;	;pdbechem	M1P;	;kegg	C03812	C00636;	;formula	C6H13O9P;	;reaxys	87855;	;knapsack	C00007389;	;metacyc	MANNOSE-1P
chebi:96294				2-cyclopropyl-N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)CC4CC4)[C@H](C)CO	InChI=1S/C27H36N2O5S/c1-18-5-9-22(10-6-18)23-11-12-26-24(14-23)34-25(16-28(4)27(31)13-21-7-8-21)19(2)15-29(20(3)17-30)35(26,32)33/h5-6,9-12,14,19-21,25,30H,7-8,13,15-17H2,1-4H3/t19-,20+,25+/m0/s1	C27H36N2O5S	GCPZFZZKEDFKSA-WZOHSFFVSA-N	500.652				lincs	LSM-7673;	;formula	C27H36N2O5S
chebi:94047				N'-(3-chloro-2,4,6-trifluorophenyl)sulfonyl-1-adamantanecarbohydrazide		C1C2CC3(CC1CC(C3)C2)C(=O)NNS(=O)(=O)C4=C(C(=C(C=C4F)F)Cl)F	InChI=1S/C17H18ClF3N2O3S/c18-13-11(19)4-12(20)15(14(13)21)27(25,26)23-22-16(24)17-5-8-1-9(6-17)3-10(2-8)7-17/h4,8-10,23H,1-3,5-7H2,(H,22,24)	IMAHIZOAEFWBHO-UHFFFAOYSA-N	422.851	C17H18ClF3N2O3S		chebi:35358		lincs	LSM-4646;	;formula	C17H18ClF3N2O3S
chebi:132690				1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoglycerol		C9H15O9P	C(OC[C@H](COP(OCC(CO)O)(=O)O)OC(*)=O)=C*	298.184		chebi:17517		formula	C9H15O9P
chebi:119234				LSM-30683		486.603	InChI=1S/C30H34N2O4/c1-21-17-32(22(2)19-33)30(35)27-16-10-9-15-26(27)25-14-8-7-13-24(25)20-36-28(21)18-31(3)29(34)23-11-5-4-6-12-23/h4-16,21-22,28,33H,17-20H2,1-3H3/t21-,22+,28-/m1/s1	C30H34N2O4	QXIWLMKZHSHPSY-RZIGYZOXSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=CC=C4)[C@@H](C)CO		chebi:22702		lincs	LSM-30683;	;formula	C30H34N2O4
chebi:115921				N-[(4R,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H33N3O5/c1-17-14-29(25(31)20-9-7-6-8-10-20)18(2)16-34-23-12-11-21(27-19(3)30)13-22(23)26(32)28(4)15-24(17)33-5/h6-13,17-18,24H,14-16H2,1-5H3,(H,27,30)/t17-,18+,24-/m0/s1	GLPQOGXKNQYMAV-RHGYRFJNSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3	467.558	C26H33N3O5		chebi:24995		lincs	LSM-27378;	;formula	C26H33N3O5
chebi:128681				N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h13-18,20,25-28,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27-,33+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4CCCCC4	608.813	C35H52N4O5	PRNQDRDIWPOXBY-CYNXIGLJSA-N		chebi:24995		lincs	LSM-40235;	;formula	C35H52N4O5
chebi:127677				1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl	729.691	C37H46Cl2N4O7	InChI=1S/C37H46Cl2N4O7/c1-23-18-43(24(2)21-44)36(45)29-16-27(40-37(46)41-28-10-13-33-34(17-28)49-22-48-33)9-12-32(29)50-25(3)7-5-6-14-47-35(23)20-42(4)19-26-8-11-30(38)31(39)15-26/h8-13,15-17,23-25,35,44H,5-7,14,18-22H2,1-4H3,(H2,40,41,46)/t23-,24+,25+,35+/m1/s1	APSCYXRJDHETQP-OVLKFVTJSA-N		chebi:24995		lincs	LSM-39234;	;formula	C37H46Cl2N4O7
chebi:66968				phosphatidylcholine 42:3		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC(42:3)	GPCho(42:3)	PC 42:3	phosphatidylcholine(42:3)	867.67166	C50H94NO8P		chebi:57643		formula	C50H94NO8P
chebi:66892				o-toluidine		2-Methylbenzamine	2-Toluidine	2-Methyl-1-aminobenzene	2-Methylbenzenamine	2-Amino-1-methylbenzene	C7H9N	2-methylaniline	1-Methyl-2-aminobenzene	InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3	o-Toluidine	Cc1ccccc1N	o-Methylaniline	o-Aminotoluene	o-Tolylamine	2-Aminotoluene	1-Amino-2-methylbenzene	RNVCVTLRINQCPJ-UHFFFAOYSA-N	107.15310	o-Methylbenzenamine				kegg	C14403;	;hmdb	HMDB41965;	;formula	C7H9N;	;cas	95-53-4;	;pmid	22799188	22708702	22574454	22004833	21320752	21701861	21117897;	;reaxys	741981
chebi:77955				L-erythro-N-dodecanoylsphingosine		CCCCCCCCCCCCC\\C=C\\[C@H](O)[C@@H](CO)NC(=O)CCCCCCCCCCC	N-lauroyl-L-erythro-sphingosine	N-dodecanoyl-L-erythro-sphingosine	InChI=1S/C30H59NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32-33H,3-22,24,26-27H2,1-2H3,(H,31,34)/b25-23+/t28-,29+/m1/s1	N-[(2R,3S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]dodecanamide	HXFPPRPLRSPNIB-GYMIWBHYSA-N	481.79440	C30H59NO3	L-erythro-N-lauroylsphingosine	L-erythro-N-(dodecanoyl)sphing-4-enine				reaxys	10777443;	;formula	C30H59NO3;	;pmid	12783875
chebi:114936				2-(3,4-dimethylphenyl)-N-[(1,5-dimethyl-4-pyrazolyl)methylideneamino]-4-quinolinecarboxamide		XMYMSJOTLQWCPD-UHFFFAOYSA-N	CC1=C(C=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NN=CC4=C(N(N=C4)C)C)C	C24H23N5O	InChI=1S/C24H23N5O/c1-15-9-10-18(11-16(15)2)23-12-21(20-7-5-6-8-22(20)27-23)24(30)28-25-13-19-14-26-29(4)17(19)3/h5-14H,1-4H3,(H,28,30)	397.473				lincs	LSM-26399;	;formula	C24H23N5O
chebi:74667				1-oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine		C42H82NO8P	phosphatidylcholine(34:1)	1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(palmitoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	1-(Z)-octadec-9-enoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine	1-Palmitoyl-2-oleoylphosphatidylcholine	InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1	RRVPPYNAZJRZFR-VYOBOKEXSA-N	PC(18:1/16:0)	1-Palmotoyl-2-oleoylglycero-3-phosphocholine	1-(9Z)-octadecenoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine	phosphatidylcholine(18:1/16:0)	L-alpha-1-oleoyl-2-palmitoyl phosphatidylcholine	PC(18:1omega9/16:0)	760.07610	PC(18:1(9Z)/16:0)	phosphatidylcholine(18:1omega9/16:0)	1-C18:1(omega-9)-2-C16:0-phosphatidylcholine		chebi:64517		cas	6753-55-5;	;hmdb	HMDB08100;	;reaxys	6259418;	;formula	C42H82NO8P;	;lipid_maps_instance	LMGP01010884
chebi:106193				(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C23H26FN3O3/c1-15-13-27(16(2)14-28)23(29)19-10-17(8-9-18-6-4-5-7-20(18)24)11-26-22(19)30-21(15)12-25-3/h4-7,10-11,15-16,21,25,28H,12-14H2,1-3H3/t15-,16+,21-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3F)O[C@H]1CNC)[C@H](C)CO	C23H26FN3O3	NUAJGQJLZRKPPD-MRUHUIDDSA-N	411.470				lincs	LSM-17554;	;formula	C23H26FN3O3
chebi:133583				vanillyl alcohol monosulfate		vanillyl alcohol monosulfates		chebi:25704	chebi:26819		
chebi:59292				alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo		C24H38O22	Kdoalpha2-8Kdoalpha2-4Kdoalpha	InChI=1S/C24H38O22/c25-4-9(29)16-13(32)7(27)1-23(45-16,20(37)38)42-6-11(31)18-14(33)8(28)2-24(46-18,21(39)40)43-12-3-22(41,19(35)36)44-17(15(12)34)10(30)5-26/h7-18,25-34,41H,1-6H2,(H,35,36)(H,37,38)(H,39,40)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,22-,23-,24-/m1/s1	678.54530	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	GWUOCEYDSDYWMC-VGCKMWDQSA-N	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO				pmid	1372290;	;formula	C24H38O22
chebi:116811				N-(2,4-dimethylphenyl)-1-methyl-4-pyrazolo[3,4-d]pyrimidinamine		253.303	MLFYHTPQBJNHKT-UHFFFAOYSA-N	C14H15N5	CC1=CC(=C(C=C1)NC2=NC=NC3=C2C=NN3C)C	InChI=1S/C14H15N5/c1-9-4-5-12(10(2)6-9)18-13-11-7-17-19(3)14(11)16-8-15-13/h4-8H,1-3H3,(H,15,16,18)				lincs	LSM-28262;	;formula	C14H15N5
chebi:66099				isowigtheone hydrate		5,7,4'-trihydroxy-3'-(3-hydroxy-3-methylbutyl)isoflavone	CC(C)(O)CCc1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O	C20H20O6	InChI=1S/C20H20O6/c1-20(2,25)6-5-12-7-11(3-4-15(12)22)14-10-26-17-9-13(21)8-16(23)18(17)19(14)24/h3-4,7-10,21-23,25H,5-6H2,1-2H3	BWCOGZMVRBYAKY-UHFFFAOYSA-N	5,7-dihydroxy-3-[4-hydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]-4H-chromen-4-one	356.36920		chebi:55465	chebi:26878		chemspider	21376731;	;pmid	15938138;	;formula	C20H20O6
chebi:94721				2-acetyloxy-4-(trifluoromethyl)benzoic acid		C10H7F3O4	CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(=O)O	InChI=1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)	248.156	RMWVZGDJPAKBDE-UHFFFAOYSA-N		chebi:33308	chebi:22723		lincs	LSM-5797;	;formula	C10H7F3O4
chebi:91773				LSM-1662		769.962	C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@@]4([C@@H](C=C(C5=NO)C)C(=O)O3)O)C)OC6C[C@@H](C([C@@H](O6)C)O)OC)C)O[C@@H]1C7CCCCC7	C43H63NO11	InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/t24-,26-,28-,31+,32-,33-,34-,35?,37?,38-,39-,40+,42+,43+/m0/s1	AFJYYKSVHJGXSN-OCPFIAPBSA-N		chebi:50345		lincs	LSM-1662;	;formula	C43H63NO11
chebi:12937				D-galactose 6-phosphate		C6H13O9P	D-galactose 6-(dihydrogen phosphate)				formula	C6H13O9P
chebi:76611				flutemetamol ((18)F)		flutemetamol ((18)F)	C14H11FN2OS	Flutemetamol F18	Flutemetamol	CNc1ccc(cc1[18F])-c1nc2ccc(O)cc2s1	18F-Flutemetamol	273.31600	VVECGOCJFKTUAX-HUYCHCPVSA-N	InChI=1S/C14H11FN2OS/c1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14/h2-7,16,18H,1H3/i15-1	Vizamyl	Flutemetamol F-18	Flutemetamol F 18	2-[3-((18)F)fluoro-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol				cas	765922-62-1;	;kegg	D10231;	;pmid	22878921	20687209	23285496	22301718	21747004	24296542	23398333	19617318	23740104	21683932;	;formula	C14H11FN2OS;	;reaxys	9498222
chebi:89795				DG(20:3(8Z,11Z,14Z)/16:1(9Z)/0:0)		DG(20:3w6/16:1w7)	Diacylglycerol(36:4)	DAG(20:3n6/16:1n7)	1-Homo-gamma-linolenoyl-2-palmitoleoyl-sn-glycerol	DG(36:4)	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,37,40H,3-10,12,15,19,21,23-36H2,1-2H3/b13-11-,16-14-,18-17-,22-20-/t37-/m0/s1	DAG(20:3w6/16:1w7)	Diacylglycerol(20:3w6/16:1w7)	C39H68O5	ZRKUYQAICYSCRR-AMOZTXBCSA-N	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])O	Diacylglycerol	Diglyceride	616.956	DAG(36:4)	Diacylglycerol(20:3n6/16:1n7)	DG(20:3/16:1)	DAG(20:3/16:1)	(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	DG(20:3n6/16:1n7)	Diacylglycerol(20:3/16:1)	1-Homo-g-linolenoyl-2-palmitoleoyl-sn-glycerol		chebi:18035		hmdb	HMDB07476;	;pmid	20671299;	;formula	C39H68O5
chebi:41030				(3S)-3,7-diaminoheptanoic acid		NCCCC[C@H](N)CC(O)=O	(3S)-3,7-diaminoheptanoic acid	beta-Lysine	C7H16N2O2	160.21410	PJDINCOFOROBQW-LURJTMIESA-N	InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1		chebi:33706	chebi:35987		pdbechem	B3K;	;reaxys	6288171;	;formula	C7H16N2O2
chebi:119375				LSM-30824		C30H34N2O5	InChI=1S/C30H34N2O5/c1-21-17-32(22(2)19-33)29(34)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-36-28(21)18-31(3)30(35)37-24-12-5-4-6-13-24/h4-16,21-22,28,33H,17-20H2,1-3H3/t21-,22-,28-/m0/s1	502.602	FCGPHHIJUXAVKG-VPYPWEPUSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC4=CC=CC=C4)[C@@H](C)CO		chebi:35618		lincs	LSM-30824;	;formula	C30H34N2O5
chebi:95140				1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-5-iodopyrimidine-2,4-dione		XQFRJNBWHJMXHO-JXBXZBNISA-N	354.099	C9H11IN2O5	C1[C@@H](O[C@@H](C1O)CO)N2C=C(C(=O)NC2=O)I	InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5?,6-,7-/m1/s1		chebi:19255		lincs	LSM-6409;	;formula	C9H11IN2O5
chebi:122555				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenoxybenzamide		C30H35N3O5	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C30H35N3O5/c1-20-17-31-21(2)19-37-27-16-23(13-14-26(27)30(35)33(3)18-28(20)36-4)32-29(34)22-9-8-12-25(15-22)38-24-10-6-5-7-11-24/h5-16,20-21,28,31H,17-19H2,1-4H3,(H,32,34)/t20-,21-,28-/m1/s1	XTWYRSBCEBGZBY-UMQWNRPGSA-N	517.617		chebi:35618		lincs	LSM-33998;	;formula	C30H35N3O5
chebi:117868				N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		C30H45N3O6S	PRCUBQSECBZBSK-XTGAJNFRSA-N	575.762	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)C	InChI=1S/C30H45N3O6S/c1-21-10-13-26(14-11-21)40(36,37)31-25-12-15-28-27(17-25)30(35)33(23(3)20-34)18-22(2)29(19-32(5)6)38-16-8-7-9-24(4)39-28/h10-15,17,22-24,29,31,34H,7-9,16,18-20H2,1-6H3/t22-,23-,24-,29+/m1/s1		chebi:24995		lincs	LSM-29317;	;formula	C30H45N3O6S
chebi:27884		chebi:20934	chebi:4123		D-fructofuranose 2-phosphate		InChI=1S/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1	OC[C@H]1OC(CO)(OP(O)(O)=O)[C@@H](O)[C@@H]1O	260.13578	C6H13O9P	D-Fructose 2-phosphate	D-Fructofuranose 2-phosphate	PMTUDJVZIGZBIX-VRPWFDPXSA-N				beilstein	1650826;	;formula	C6H13O9P
chebi:76537				1,2-dibutyrin		glycerol-1,2-dibutyrate	glycerol-alpha,beta-dibutyrin	AWHAUPZHZYUHOM-UHFFFAOYSA-N	glycerin-alpha,beta-dibutyrin	CCCC(=O)OCC(CO)OC(=O)CCC	glycerin-1,2-dibutyrate	3-hydroxypropane-1,2-diyl dibutanoate	InChI=1S/C11H20O5/c1-3-5-10(13)15-8-9(7-12)16-11(14)6-4-2/h9,12H,3-8H2,1-2H3	beta-dibutyrin	glycerol-alpha,beta-dibutanozte	glycerol-1,2-dibutanoate	2,3-dibutyrin	alpha,beta-dibutyrine	glycerol-alpha,beta-dibutyrate	232.27350	C11H20O5	(2-butanoyloxy-3-hydroxypropyl) butanoate		chebi:15734	chebi:76478		cas	32648-01-4;	;metacyc	CPD-13040;	;pmid	22817898;	;formula	C11H20O5;	;reaxys	1726810
chebi:3663		chebi:84319		cholesteryl palmitate		CE	CE(16:0)	625.06234	(3beta)-cholest-5-en-3-yl hexadecanoate	C43H76O2	(3beta)-cholest-5-en-3-ol hexadecanoate	16:0 Cholesterol ester	Palmitic acid cholesteryl ester	cholesterol palmitate	BBJQPKLGPMQWBU-JADYGXMDSA-N	Cholesteryl palmitate	hexadecanoic acid, cholesteryl ester	InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C	cholesteryl hexadecanoate		chebi:17002		cas	601-34-3;	;kegg	C11251;	;hmdb	HMDB00885;	;formula	C43H76O2;	;lipid_maps_instance	LMST01020005;	;beilstein	2342867;	;pmid	3605272	26884207	7190843	4147522	3734635;	;reaxys	2342867
chebi:120090				2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]-2-oxanyl]acetic acid methyl ester		COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)OC	C16H23NO7S	373.423	PJOLWCYMJOXMFX-BPLDGKMQSA-N	InChI=1S/C16H23NO7S/c1-22-11-3-6-13(7-4-11)25(20,21)17-14-8-5-12(9-16(19)23-2)24-15(14)10-18/h3-4,6-7,12,14-15,17-18H,5,8-10H2,1-2H3/t12-,14-,15-/m1/s1				lincs	LSM-31533;	;formula	C16H23NO7S
chebi:114433				5-[3-[(4-methylphenyl)methoxy]-2-thiophenyl]-3-(methylthio)-1H-1,2,4-triazole		InChI=1S/C15H15N3OS2/c1-10-3-5-11(6-4-10)9-19-12-7-8-21-13(12)14-16-15(20-2)18-17-14/h3-8H,9H2,1-2H3,(H,16,17,18)	CC1=CC=C(C=C1)COC2=C(SC=C2)C3=NC(=NN3)SC	C15H15N3OS2	AYCPBZQNSMAHNW-UHFFFAOYSA-N	317.432		chebi:35683		lincs	LSM-25894;	;formula	C15H15N3OS2
chebi:60224				Ac-Asp-N(6)-[2,5-bis(trifluoromethyl)benzoyl]-KATIGFEVQEE		Ac-L-Asp-N(6)-{[2,5-bis(trifluoroformyl)phenyl]carbonyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	InChI=1S/C70H96F6N14O25/c1-8-33(4)55(89-67(113)56(35(6)91)90-57(103)34(5)80-59(105)41(83-64(110)47(30-53(101)102)81-36(7)92)16-12-13-27-78-58(104)39-29-38(69(71,72)73)17-18-40(39)70(74,75)76)65(111)79-31-49(94)82-46(28-37-14-10-9-11-15-37)63(109)85-44(21-25-51(97)98)62(108)88-54(32(2)3)66(112)86-42(19-23-48(77)93)60(106)84-43(20-24-50(95)96)61(107)87-45(68(114)115)22-26-52(99)100/h9-11,14-15,17-18,29,32-35,41-47,54-56,91H,8,12-13,16,19-28,30-31H2,1-7H3,(H2,77,93)(H,78,104)(H,79,111)(H,80,105)(H,81,92)(H,82,94)(H,83,110)(H,84,106)(H,85,109)(H,86,112)(H,87,107)(H,88,108)(H,89,113)(H,90,103)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,114,115)/t33-,34-,35+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1	Ac-L-Asp-N(6)-{[2,5-bis(trifluoromethyl)phenyl]carbonyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	N-acetyl-L-alpha-aspartyl-N(6)-[2,5-bis(trifluoromethyl)benzoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid	1647.58050	Ac-L-Asp-N(6)-[2,5-bis(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	C70H96F6N14O25	DQZZISACLUGLFF-WMGPPELQSA-N	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O		chebi:15841	chebi:46895		pmid	11509645;	;formula	C70H96F6N14O25
chebi:16086		chebi:7041	chebi:59603	chebi:14627		mycothione		Mycothione	CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	MSSM	C34H58N4O24S2	970.96700	YKSIHFDRGQQOCJ-LHHMOHDTSA-N	InChI=1S/C34H58N4O24S2/c1-7(41)35-9(31(57)37-13-17(45)15(43)11(3-39)59-33(13)61-29-25(53)21(49)19(47)22(50)26(29)54)5-63-64-6-10(36-8(2)42)32(58)38-14-18(46)16(44)12(4-40)60-34(14)62-30-27(55)23(51)20(48)24(52)28(30)56/h9-30,33-34,39-40,43-56H,3-6H2,1-2H3,(H,35,41)(H,36,42)(H,37,57)(H,38,58)/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23-,24+,25+,26+,27+,28+,29-,30-,33+,34+/m0/s1	(2R,2'R)-3,3'-disulfanediylbis{2-(acetylamino)-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}tetrahydro-2H-pyran-3-yl]propanamide}		chebi:35489		beilstein	6953243;	;kegg	G11175	C11502;	;formula	C34H58N4O24S2
chebi:99086				2-[(3S,6aR,8S,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide		CDWYTZLAFHIRLQ-RLBLXZPPSA-N	C24H35FN2O6S	C1CCC(CC1)CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3S(=O)(=O)C4=CC=C(C=C4)F)O	498.610	InChI=1S/C24H35FN2O6S/c25-18-6-9-21(10-7-18)34(30,31)27-14-19(28)15-32-16-23-22(27)11-8-20(33-23)12-24(29)26-13-17-4-2-1-3-5-17/h6-7,9-10,17,19-20,22-23,28H,1-5,8,11-16H2,(H,26,29)/t19-,20-,22+,23-/m0/s1		chebi:35358		lincs	LSM-10465;	;formula	C24H35FN2O6S
chebi:79952				Hexestrol monomethyl ether		ITRDPYNINWIWLM-MOPGFXCFSA-N	284.39270	CC[C@@H]([C@@H](CC)c1ccc(OC)cc1)c1ccc(O)cc1	InChI=1S/C19H24O2/c1-4-18(14-6-10-16(20)11-7-14)19(5-2)15-8-12-17(21-3)13-9-15/h6-13,18-20H,4-5H2,1-3H3/t18-,19+/m1/s1	C19H24O2	(R*,S*)-4-[1-Ethyl-2-(4-methoxyphenyl)butyl]phenol				kegg	C15454;	;formula	C19H24O2
chebi:66071				isoimperatorin		InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3	C16H14O4	4-[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one	7,4-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g]-1-benzopyran-7-one	270.28000	IGWDEVSBEKYORK-UHFFFAOYSA-N	CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12				kegg	C16976;	;formula	C16H14O4;	;cas	482-45-1;	;patent	CN102188464;	;pmid	20964319	17396918	12510838	21627108;	;reaxys	1291723
chebi:47759				1-[(6-chloronaphthalen-2-yl)sulfonyl]-4-[(1-pyridin-4-ylpiperidin-4-yl)carbonyl]piperazine		[H]c1nc([H])c([H])c(c1[H])N1C([H])([H])C([H])([H])C([H])(C(=O)N2C([H])([H])C([H])([H])N(C([H])([H])C2([H])[H])S(=O)(=O)c2c([H])c([H])c3c([H])c(Cl)c([H])c([H])c3c2[H])C([H])([H])C1([H])[H]	499.02574	1-[(6-chloronaphthalen-2-yl)sulfonyl]-4-[(1-pyridin-4-ylpiperidin-4-yl)carbonyl]piperazine	C25H27ClN4O3S	[4-(6-CHLORO-NAPHTHALENE-2-SULFONYL)-PIPERAZIN-1-YL]- (3,4,5,6-TETRAHYDRO-2H-[1,4']BIPYRIDINYL-4-YL)- METHANONE	InChI=1S/C25H27ClN4O3S/c26-22-3-1-21-18-24(4-2-20(21)17-22)34(32,33)30-15-13-29(14-16-30)25(31)19-7-11-28(12-8-19)23-5-9-27-10-6-23/h1-6,9-10,17-19H,7-8,11-16H2	ZLAKCKVFSRSENR-UHFFFAOYSA-N				pdbechem	ZEN;	;formula	C25H27ClN4O3S
chebi:131656				N(alpha)-acetyl-N(tele)-(1,4-dihydroxynonan-3-yl)-L-histidine		N-acetyl-1-[2-hydroxy-1-(2-hydroxyethyl)heptyl]-L-histidine	HNE-modified N-acetyl histidine	N-acetyl-3-(1,4-dihydroxynonan-3-yl)-L-histidine	N=1C(C[C@@H](C(=O)O)NC(=O)C)=CN(C1)C(C(CCCCC)O)CCO	CMZGBPQGJLBJTA-FHERZECASA-N	N-acetyl-1-(1,4-dihydroxynonan-3-yl)-L-histidine	InChI=1S/C17H29N3O5/c1-3-4-5-6-16(23)15(7-8-21)20-10-13(18-11-20)9-14(17(24)25)19-12(2)22/h10-11,14-16,21,23H,3-9H2,1-2H3,(H,19,22)(H,24,25)/t14-,15?,16?/m0/s1	N-acetyl-3-[2-hydroxy-1-(2-hydroxyethyl)heptyl]-L-histidine	N(alpha)-acetyl-N(tele)-(1,4-dihydroxynonan-3-yl)-L-histidine	C17H29N3O5	355.430		chebi:84076		pmid	26800898;	;formula	C17H29N3O5
chebi:98099				3-fluoro-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-3-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		InChI=1S/C30H35FN4O6S/c1-20-17-35(29(36)13-22-7-6-12-32-16-22)21(2)19-41-27-11-10-24(15-26(27)30(37)34(3)18-28(20)40-4)33-42(38,39)25-9-5-8-23(31)14-25/h5-12,14-16,20-21,28,33H,13,17-19H2,1-4H3/t20-,21+,28+/m1/s1	XXZJPGUPXRETOH-GGJMMHKRSA-N	C30H35FN4O6S	598.688	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CN=CC=C4		chebi:24995		lincs	LSM-9478;	;formula	C30H35FN4O6S
chebi:64956				sn-glycero-3-phospho-(1'-sn-glycerol)		InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/t5-,6+	OC[C@H](O)COP(O)(=O)OC[C@H](O)CO	LLCSXHMJULHSJN-OLQVQODUSA-N	C6H15O8P	(2R)-2,3-dihydroxypropyl (2S)-2,3-dihydroxypropyl hydrogen phosphate	246.15230		chebi:5457		reaxys	2051861;	;formula	C6H15O8P
chebi:113805				4-fluoro-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		InChI=1S/C22H28FN3O5S/c1-14-12-26(15(2)13-27)22(28)19-10-17(6-9-20(19)31-21(14)11-24-3)25-32(29,30)18-7-4-16(23)5-8-18/h4-10,14-15,21,24-25,27H,11-13H2,1-3H3/t14-,15-,21-/m1/s1	C22H28FN3O5S	465.540	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H]1CNC)[C@H](C)CO	DERWQPYGNBVBMF-VTJXTGGHSA-N		chebi:35358		lincs	LSM-25237;	;formula	C22H28FN3O5S
chebi:104647				N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C32H46N4O5	InChI=1S/C32H46N4O5/c1-22-18-36(23(2)21-37)32(39)28-17-27(34-31(38)26-12-14-33-15-13-26)10-11-29(28)41-24(3)7-5-6-16-40-30(22)20-35(4)19-25-8-9-25/h10-15,17,22-25,30,37H,5-9,16,18-21H2,1-4H3,(H,34,38)/t22-,23+,24-,30+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CC4	YDCDOYMHDVYTIM-WUBQMYJQSA-N	566.733		chebi:24995		lincs	LSM-16010;	;formula	C32H46N4O5
chebi:67206				geranyl acetone		(E)-6,10-dimethyl-5,9-undecadien-2-one	(E)-6,10-Dimethylundeca-5,9-dien-2-one	HNZUNIKWNYHEJJ-FMIVXFBMSA-N	194.31320	trans-Geranylacetone	C13H22O	(5E)-6,10-dimethylundeca-5,9-dien-2-one	InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+	CC(=O)CC\\C=C(/C)CCC=C(C)C	geranylacetone		chebi:25408		agr	IND44391750	IND44119406;	;hmdb	HMDB31846;	;formula	C13H22O;	;cas	3796-70-1;	;pmid	19919095	20491081	20127888	22741541	20603878	11166310	19500173	20564458	20680414	20569134	21240765;	;reaxys	1722277
chebi:66032				7-(4''-hydroxy-3''-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone		XYIISUAVSYEQLI-LJQANCHMSA-N	342.42870	CO[C@H](CCc1ccc(O)c(OC)c1)CC(=O)CCc1ccccc1	InChI=1S/C21H26O4/c1-24-19(12-9-17-10-13-20(23)21(14-17)25-2)15-18(22)11-8-16-6-4-3-5-7-16/h3-7,10,13-14,19,23H,8-9,11-12,15H2,1-2H3/t19-/m1/s1	(5R)-7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-1-phenylheptan-3-one	C21H26O4		chebi:25235	chebi:17087		pmid	20044605	18484537;	;formula	C21H26O4;	;reaxys	18567996
chebi:52928				To-Pro-3(2+)		C26H31N3S	3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzothiazol-3-ium	417.60900	[H]C(=Cc1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12	BBSUOMZZTCYACA-UHFFFAOYSA-N	4-[3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]quinolinium	To-Pro-3 cation	InChI=1S/C26H31N3S/c1-27-24-14-7-8-15-25(24)30-26(27)16-9-11-21-17-19-28(18-10-20-29(2,3)4)23-13-6-5-12-22(21)23/h5-9,11-17,19H,10,18,20H2,1-4H3/q+2	To-Pro-3 dication				formula	C26H31N3S
chebi:86732				lignin cw compound-2038		CRQZOHOBWXZXPI-UHFFFAOYSA-N	C16H14O6	302.079038168	COC=1C=C(C=CC1OC2=CC(=CC(=C2O)OC)C=O)C=O	InChI=1S/C16H14O6/c1-20-13-5-10(8-17)3-4-12(13)22-15-7-11(9-18)6-14(21-2)16(15)19/h3-9,19H,1-2H3		chebi:35618		formula	C16H14O6
chebi:27815		chebi:26411	chebi:8659		pyrethrin I		328.44522	InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1	C21H28O3	CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\\C=C/C=C)=C2C)C1(C)C	chrysanthemum monocarboxylic acid pyrethrolone ester	(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	ROVGZAWFACYCSP-VUMXUWRFSA-N	Pyrethrin I		chebi:39098		beilstein	2004306;	;cas	121-21-1;	;kegg	C07594	D08452;	;knapsack	C00003056;	;formula	C21H28O3
chebi:86813				lignin cw compound-290		InChI=1S/C11H16O4/c1-4-8(12)7-5-9(14-2)11(13)10(6-7)15-3/h5-6,8,12-13H,4H2,1-3H3	212.104858992	CCC(C1=CC(=C(C(=C1)OC)O)OC)O	C11H16O4	VHOLLVLWEAUMCQ-UHFFFAOYSA-N		chebi:51683		formula	C11H16O4
chebi:107509				N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-4-nitro-3-isoxazolecarboxamide		KWSMRTMQIZTIHV-UHFFFAOYSA-N	C14H14N4O5S	InChI=1S/C14H14N4O5S/c1-6-11(18(21)22)10(17-23-6)13(20)16-14-9(12(15)19)7-4-2-3-5-8(7)24-14/h2-5H2,1H3,(H2,15,19)(H,16,20)	350.351	CC1=C(C(=NO1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)N)[N+](=O)[O-]				lincs	LSM-18865;	;formula	C14H14N4O5S
chebi:115112				5-(3,4-dimethoxyphenyl)-3-(2-furanylmethyl)-4-imino-5H-[1]benzopyrano[2,3-d]pyrimidin-8-ol		InChI=1S/C24H21N3O5/c1-29-18-8-5-14(10-20(18)30-2)21-17-7-6-15(28)11-19(17)32-24-22(21)23(25)27(13-26-24)12-16-4-3-9-31-16/h3-11,13,21,25,28H,12H2,1-2H3	COC1=C(C=C(C=C1)C2C3=C(C=C(C=C3)O)OC4=C2C(=N)N(C=N4)CC5=CC=CO5)OC	C24H21N3O5	431.442	DYUPIQFGYZQMGK-UHFFFAOYSA-N		chebi:35618		lincs	LSM-26573;	;formula	C24H21N3O5
chebi:58364				N(alpha)-acetylpeptide(1-)		C8H13N2O4		chebi:29067		formula	C8H13N2O4
chebi:43786				D-glycero-alpha-D-manno-heptose 7-phosphate		SDADNVAZGVDAIM-QTNLNCNHSA-N	290.16180	InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7+/m1/s1	D-glycero-alpha-D-manno-heptose 7-(dihydrogen phosphate)	(5R)-5-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]-alpha-D-lyxopyranose	[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O	C7H15O10P		chebi:28723		drugbank	DB02470;	;formula	C7H15O10P
chebi:49100				adenosylcobalamin 5'-phosphate		vitamin B12 coenzyme 5'-phosphate	AdoCbl-5'P	[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](COP(O)(O)=O)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C[C@H]7O[C@H]([C@H](O)[C@@H]7O)n7cnc8c(N)ncnc78)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O	C72H101CoN18O20P2	cobamamide 5'-phosphate	1659.56170	ZKESCEDFYCGFMC-OUCXYWSSSA-L	InChI=1S/C62H91N13O17P2.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,83H,12-19,22,24-27H2,1-11H3,(H17,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1				cas	39044-48-9;	;formula	C72H101CoN18O20P2
chebi:99436				N-[(2S,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(1-piperidinyl)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-thiophenecarboxamide		497.609	InChI=1S/C26H31N3O5S/c1-28-20-9-8-18(15-24(30)29-11-3-2-4-12-29)34-22(20)16-33-21-10-7-17(14-19(21)26(28)32)27-25(31)23-6-5-13-35-23/h5-7,10,13-14,18,20,22H,2-4,8-9,11-12,15-16H2,1H3,(H,27,31)/t18-,20-,22+/m0/s1	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CS4)CC(=O)N5CCCCC5	C26H31N3O5S	IFOOEWPAOUEVPY-RCZSKKKRSA-N				lincs	LSM-10815;	;formula	C26H31N3O5S
chebi:48687				1-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanone		CC(=O)C1CCC=C(C1)C1CC=C(C)C1(C)C	HACJETWNWTXEIC-UHFFFAOYSA-N	1-[3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]ethanone	1-[3-(2,2,3-Trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-ethanon	C16H24O	232.36116	InChI=1S/C16H24O/c1-11-8-9-15(16(11,3)4)14-7-5-6-13(10-14)12(2)17/h7-8,13,15H,5-6,9-10H2,1-4H3		chebi:17087		patent	EP1849759;	;formula	C16H24O
chebi:85652				(6Z,11E)-octadecadienoyl-CoA(4-)		6-cis,11-trans-octadecadienoyl-CoA(4-)	InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,14-15,26-28,32-34,38,49-50H,4-8,11-13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b10-9+,15-14-/t28-,32-,33-,34+,38-/m1/s1	cis6,trans11-octadecadienoyl-CoA(4-)	(6Z,11E)-octadecadienoyl-coenzyme A(4-)	CCCCCC\\C=C\\CCC\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	CCXRORMFBWAKRG-ZUEKQOMQSA-J	cis6,trans11-octadecadienoyl-coenzyme A(4-)	6-cis,11-trans-octadecadienoyl-coenzyme A(4-)	1025.93500	C39H62N7O17P3S	(6Z,11E)-octadecadienoyl-CoA		chebi:77330	chebi:83139		formula	C39H62N7O17P3S
chebi:125281				[(4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-oxazol-4-yl]-(1-piperidinyl)methanone		C31H32N8O4	C1CCN(CC1)C(=O)[C@]2([C@H](OC(=N2)C3=CC=C(C=C3)OCCCO)C4=CC=CC=C4N=[N+]=[N-])CC5=CC=CC=C5N=[N+]=[N-]	580.638	VLPQQABTJITFIP-GRKNLSHJSA-N	InChI=1S/C31H32N8O4/c32-37-35-26-11-4-2-9-23(26)21-31(30(41)39-17-6-1-7-18-39)28(25-10-3-5-12-27(25)36-38-33)43-29(34-31)22-13-15-24(16-14-22)42-20-8-19-40/h2-5,9-16,28,40H,1,6-8,17-21H2/t28-,31-/m1/s1				lincs	LSM-36752;	;formula	C31H32N8O4
chebi:78969				ascr#31		(2E,17R)-17-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]octadec-2-enoic acid	428.60260	C24H44O6	17R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-octadecenoic acid	InChI=1S/C24H44O6/c1-19(29-24-22(26)18-21(25)20(2)30-24)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-23(27)28/h15,17,19-22,24-26H,3-14,16,18H2,1-2H3,(H,27,28)/b17-15+/t19-,20+,21-,22-,24-/m1/s1	AUKDJCIZWSIDEC-QGKNABGUSA-N	C[C@H](CCCCCCCCCCCCC\\C=C\\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O		chebi:79020		smid	ascr%2331%0D;	;cas	1355681-77-4;	;reaxys	22233468;	;formula	C24H44O6;	;pmid	22239548
chebi:110326				N-[(1S,3R,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5	OYAAAFLFGWLAPV-UNXOBOICSA-N	C24H26N2O7	InChI=1S/C24H26N2O7/c1-26(2)22(28)10-15-9-17-16-8-14(4-6-18(16)33-23(17)21(11-27)32-15)25-24(29)13-3-5-19-20(7-13)31-12-30-19/h3-8,15,17,21,23,27H,9-12H2,1-2H3,(H,25,29)/t15-,17-,21+,23+/m1/s1	454.473				lincs	LSM-21775;	;formula	C24H26N2O7
chebi:86296				3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA		ZTEBZYXUIBDLIU-FNDKWMRISA-N	C45H70N7O18P3S	1122.06000	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3beta-hydroxychola-5,20(22)-dien-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	3beta-hydroxychola-5,20(22)-dien-24-oyl-coenzyme A	CC(=CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C45H70N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h6-7,23-24,27-32,36-38,42,53,56-57H,8-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t27-,28-,29+,30-,31-,32+,36+,37+,38-,42+,44-,45+/m0/s1		chebi:52135		formula	C45H70N7O18P3S
chebi:124290				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		DAPIBIRMBOQELH-WENCSYSZSA-N	C29H41N3O5S	543.720	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	InChI=1S/C29H41N3O5S/c1-21-17-32(22(2)20-33)29(34)26-16-24(30-38(35,36)25-12-8-5-9-13-25)14-15-27(26)37-28(21)19-31(3)18-23-10-6-4-7-11-23/h5,8-9,12-16,21-23,28,30,33H,4,6-7,10-11,17-20H2,1-3H3/t21-,22+,28+/m1/s1		chebi:35358		lincs	LSM-35732;	;formula	C29H41N3O5S
chebi:132677				phosphatidylethanolamine P-40:6		PE P-40:6	C(OC[C@H](COP(OCC[NH3+])(=O)[O-])OC(*)=O)=C*	C45H78NO7P	PE(P-40:6)	Phosphatidylethanolamine(P-40:6)	267.173		chebi:17476		formula	C45H78NO7P
chebi:26675				silicic acid		Kieselsaeure	tetrahydroxidosilicon	orthosilicic acid	silanetetrol	H4O4Si	InChI=1S/H4O4Si/c1-5(2,3)4/h1-4H	O[Si](O)(O)O	monosilicic acid	H4SiO4	96.11486	RMAQACBXLXPBSY-UHFFFAOYSA-N	tetrahydroxysilane	[Si(OH)4]	silicic acid	silicon tetrahydroxide	Orthokieselsaeure				cas	10193-36-9;	;um-bbd_compid	c0577;	;gmelin	2009;	;formula	H4O4Si
chebi:99132				N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		536.620	InChI=1S/C29H36N4O6/c1-33-24-4-3-22(17-27(34)31-13-8-19-6-11-30-12-7-19)39-26(24)18-38-25-5-2-21(16-23(25)29(33)36)32-28(35)20-9-14-37-15-10-20/h2,5-7,11-12,16,20,22,24,26H,3-4,8-10,13-15,17-18H2,1H3,(H,31,34)(H,32,35)/t22-,24+,26+/m0/s1	C29H36N4O6	XUZKWORPTAYLRR-GGBSJPMNSA-N	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NCCC5=CC=NC=C5				lincs	LSM-10511;	;formula	C29H36N4O6
chebi:60264				1-sn-phosphatidyl-L-serine		N[C@@H](COP(O)(=O)OC[C@H](COC([*])=O)OC([*])=O)C(O)=O	L-1-phosphatidyl-L-serine	D-3-phosphatidyl-L-serine	C8H12NO10PR2	313.15530		chebi:18303		pmid	19014349	10432300;	;formula	C8H12NO10PR2
chebi:66549				lanigerol		InChI=1S/C20H30O2/c1-13(2)16-10-14-6-7-18-19(3,4)8-5-9-20(18,22)12-15(14)11-17(16)21/h10-11,13,18,21-22H,5-9,12H2,1-4H3/t18-,20-/m0/s1	[H][C@@]12CCc3cc(C(C)C)c(O)cc3C[C@@]1(O)CCCC2(C)C	302.45100	UZNOTFOFROXACM-ICSRJNTNSA-N	C20H30O2	10,12-dihydroxy-9(10->20)-abeo 8,11,13-abietatriene	(4aS,11aS)-1,1-dimethyl-8-(propan-2-yl)-1,2,3,4,5,10,11,11a-octahydro-4aH-dibenzo[a,d][7]annulene-4a,7-diol		chebi:26878		reaxys	6062537;	;formula	C20H30O2;	;pmid	8824952
chebi:63217				5(S),8(R)-DiHODE(1-)		CVXOCQUHJDKXHR-JFKQHRMJSA-M	C18H31O4	CCCCC\\C=C/C\\C=C/[C@H](O)CC[C@@H](O)CCCC([O-])=O	InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17(20)12-10-13-18(21)22/h6-7,9,11,16-17,19-20H,2-5,8,10,12-15H2,1H3,(H,21,22)/p-1/b7-6-,11-9-/t16-,17-/m0/s1	(5S,8R,9Z,12Z)-5,8-dihydroxyoctadeca-9,12-dienoate	311.43630		chebi:131860	chebi:35757		pmid	20045744	21130068	19286665;	;formula	C18H31O4
chebi:101474				2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(4-morpholinyl)propyl]acetamide		C29H38N4O6S	CJRLOTNMWBMMLN-YMVVMYQSSA-N	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)NCCCN5CCOCC5	570.702	InChI=1S/C29H38N4O6S/c1-32-24-7-6-21(17-27(34)30-9-3-10-33-11-13-37-14-12-33)39-26(24)19-38-25-8-5-20(16-23(25)29(32)36)31-28(35)18-22-4-2-15-40-22/h2,4-5,8,15-16,21,24,26H,3,6-7,9-14,17-19H2,1H3,(H,30,34)(H,31,35)/t21-,24-,26-/m1/s1				lincs	LSM-12837;	;formula	C29H38N4O6S
chebi:81432				Istamycin FU-10		N[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N	324.32760	NMTZMCPTENZRBY-KXJULSOVSA-N	C12H24N2O8	InChI=1S/C12H24N2O8/c13-3-1-4(16)7(17)10(20)11(3)22-12-6(14)9(19)8(18)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/t3-,4+,5+,6+,7-,8+,9+,10+,11+,12+/m0/s1				kegg	C17981;	;formula	C12H24N2O8
chebi:7853				oxyacanthine		oxycanthine	C37H40N2O6	InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1	608.72338	[H][C@@]12Cc3ccc(O)c(Oc4ccc(C[C@]5([H])N(C)CCc6cc(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)cc4)c3	6,6',7-trimethoxy-2,2'-dimethyloxyacanthan-12'-ol	vinetine	Oxyacanthine	HGNHIFJNOKGSKI-WDYNHAJCSA-N				beilstein	78855;	;kegg	C09598;	;formula	C37H40N2O6;	;cas	548-40-3;	;reaxys	78855;	;knapsack	C00001897
chebi:114233				2-chloro-6-[4-morpholinyl(oxo)methyl]-11-pyrido[2,1-b]quinazolinone		UHWZOIHSRIYUPN-UHFFFAOYSA-N	343.765	InChI=1S/C17H14ClN3O3/c18-11-3-4-14-13(10-11)17(23)21-5-1-2-12(15(21)19-14)16(22)20-6-8-24-9-7-20/h1-5,10H,6-9H2	C17H14ClN3O3	C1COCCN1C(=O)C2=CC=CN3C2=NC4=C(C3=O)C=C(C=C4)Cl				lincs	LSM-25694;	;formula	C17H14ClN3O3
chebi:74616				Ins-1-P-Cer B/B' 46:0(1-)		O[C@H]([*])[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O	IPC-B/B' 46:0(1-)	C52H103NO12P	inositol-P-ceramide B/B' 46:0(1-)		chebi:74507		formula	C52H103NO12P
chebi:69863				ajugaciliatin D		C31H45ClO11	(12S,2'S)-6alpha,12,19-triacetoxy-18-chloro-4alpha-hydroxy-(2-methylbutanoyloxy)-1betatigloyloxy-neo-clerod-13-en-15,16-olide	CC[C@H](C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O	(1R,4R,4aR,5S,7R,8S,8aR)-5-(acetyloxy)-4a-[(acetyloxy)methyl]-8-[(2S)-2-(acetyloxy)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-4-(chloromethyl)-4-hydroxy-7,8-dimethyldecahydronaphthalen-1-yl (2S)-2-methylbutanoate	FZKHKRKSDNPHDK-JKZOSZDYSA-N	InChI=1S/C31H45ClO11/c1-8-17(2)28(37)43-23-9-10-30(38,15-32)31(16-40-19(4)33)25(42-21(6)35)11-18(3)29(7,27(23)31)13-24(41-20(5)34)22-12-26(36)39-14-22/h12,17-18,23-25,27,38H,8-11,13-16H2,1-7H3/t17-,18+,23+,24-,25-,27+,29-,30-,31+/m0/s1	629.13500		chebi:50523	chebi:49193	chebi:47622	chebi:26878		reaxys	21728545;	;formula	C31H45ClO11;	;pmid	21682262
chebi:62494				beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		1584.63400	beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	C67H115N4O38R	(Gal)3 (Glc)1 (GlcNAc)3 (Cer)1		chebi:36640		kegg	G05179;	;pmid	429966;	;formula	C67H115N4O38R
chebi:76286				(S)-vedaprofen		InChI=1S/C19H22O2/c1-13(19(20)21)15-11-12-16(14-7-3-2-4-8-14)18-10-6-5-9-17(15)18/h5-6,9-14H,2-4,7-8H2,1H3,(H,20,21)/t13-/m0/s1	(2S)-2-(4-cyclohexyl-1-naphthyl)propanoic acid	282.37680	C[C@H](C(O)=O)c1ccc(C2CCCCC2)c2ccccc12	VZUGVMQFWFVFBX-ZDUSSCGKSA-N	(S)-4-cyclohexyl-alpha-methyl-1-naphthaleneacetic acid	C19H22O2		chebi:76284		formula	C19H22O2
chebi:21545				N-acetyl-L-amino acid				chebi:21644	chebi:22160	chebi:21575		formula	
chebi:30366				imidazolide		c1c[n-]cn1	67.06940	JBFYUZGYRGXSFL-UHFFFAOYSA-N	InChI=1S/C3H3N2/c1-2-5-3-4-1/h1-3H/q-1	imidazolide anion	C3H3N2	im	imidazol-1-ide				cas	36954-03-7;	;gmelin	485724;	;reaxys	3536577;	;formula	C3H3N2
chebi:79488				11alpha-Hydroxy-12alpha-methyl-pregn-4-ene-3,20-dione		344.48770	C22H32O3	JLOPYNSMWUXMEO-FJKSHLSCSA-N	C[C@H]1[C@@H](O)[C@H]2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]2CC[C@H](C(C)=O)[C@@]12C	InChI=1S/C22H32O3/c1-12-20(25)19-16(18-8-7-17(13(2)23)22(12,18)4)6-5-14-11-15(24)9-10-21(14,19)3/h11-12,16-20,25H,5-10H2,1-4H3/t12-,16-,17+,18-,19+,20+,21-,22+/m0/s1				kegg	C14964;	;formula	C22H32O3
chebi:51855				benzoylacetonitrile		2-cyanoacetophenone	ZJRCIQAMTAINCB-UHFFFAOYSA-N	beta-oxohydrocinnamonitrile	InChI=1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2	3-phenyl-3-ketopropionitrile	3-oxo-3-phenylpropanenitrile	beta-oxobenzenepropanenitrile	145.15802	cyanomethyl phenyl ketone	alpha-cyanoacetophenone	O=C(CC#N)c1ccccc1	omega-cyanoacetophenone	C9H7NO	phenacyl cyanide		chebi:76224	chebi:51854		beilstein	386745;	;cas	614-16-4;	;formula	C9H7NO
chebi:131743				2-hexadecanoyl-sn-glycero-3-phosphoethanolamine		LPE(0:0/16:0)	LysoPE(16:0)	PE(0:0/16:0)	2-palmitoyl-sn-glycero-3-phosphoethanolamine	453.551	InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1	(2R)-1-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-3-hydroxypropan-2-yl hexadecanoate	phosphatidylethanolamine (0:0/16:0)	Lysophosphatidylethanolamine(0:0/16:0)	C21H44NO7P	P(OC[C@@H](CO)OC(CCCCCCCCCCCCCCC)=O)(=O)(OCCN)O	CKPBBEOJHAPPBT-HXUWFJFHSA-N	Hexadecanoyl-lysophosphatidylethanolamine	2-palmitoyl-GPE	LysoPE(0:0/16:0)	LPE(16:0)		chebi:90452	chebi:28936		hmdb	HMDB11473;	;reaxys	6703698;	;formula	C21H44NO7P;	;lipid_maps_instance	LMGP02050036
chebi:100340				LSM-11715		InChI=1S/C30H34N4O3/c1-32-26-18-34-25(8-7-23(29(34)36)22-9-13-31-14-10-22)28(32)27(24(26)19-35)30(37)33-15-11-21(12-16-33)17-20-5-3-2-4-6-20/h2-10,13-14,21,24,26-28,35H,11-12,15-19H2,1H3/t24-,26-,27+,28+/m0/s1	CN1[C@H]2CN3C(=CC=C(C3=O)C4=CC=NC=C4)[C@@H]1[C@@H]([C@H]2CO)C(=O)N5CCC(CC5)CC6=CC=CC=C6	C30H34N4O3	QUSLSSXBBMTUKA-GDWZEYGFSA-N	498.617				lincs	LSM-11715;	;formula	C30H34N4O3
chebi:90481				2-octanoyl-3-(beta-D-galactosyl)-sn-glycerol		InChI=1S/C17H32O9/c1-2-3-4-5-6-7-13(20)25-11(8-18)10-24-17-16(23)15(22)14(21)12(9-19)26-17/h11-12,14-19,21-23H,2-10H2,1H3/t11-,12-,14+,15+,16-,17-/m1/s1	2-octanoyl-3-O-beta-D-galactosyl-sn-glycerol	380.431	C17H32O9	(2R)-1-(beta-D-galactopyranosyloxy)-3-hydroxypropan-2-yl octanoate	O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC[C@@H](CO)OC(CCCCCCC)=O)O)O)O)CO	NNHSWMTXJFHTRP-XUGNVDHISA-N				pmid	20083229;	;formula	C17H32O9
chebi:128509				(6R,7R,8R)-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C26H27FN2O3	VMZNVRZPRJWEKA-SONWIMMPSA-N	434.504	InChI=1S/C26H27FN2O3/c1-17(2)5-3-6-18-9-11-19(12-10-18)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)20-7-4-8-21(27)13-20/h4,7-13,17,22-23,25,30H,5,14-16H2,1-2H3/t22-,23-,25+/m0/s1	CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC(=CC=C4)F				lincs	LSM-40063;	;formula	C26H27FN2O3
chebi:37635		chebi:18830	chebi:464		(alpha-D-mannosyl)6-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol		(alpha-D-Mannosyl)6-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol	(alpha-D-mannosyl)6beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol		chebi:18341		kegg	C05866
chebi:51942				coumarin 6		CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1	C20H18N2O2S	3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one	350.43520	InChI=1S/C20H18N2O2S/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h5-12H,3-4H2,1-2H3	2H-1-Benzopyran-2-one, 3-(2-benzothiazolyl)-7-(diethylamino)-	VBVAVBCYMYWNOU-UHFFFAOYSA-N				cas	38215-36-0;	;beilstein	1085798;	;formula	C20H18N2O2S
chebi:82463				3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate		InChI=1S/C16H24O4/c1-8-3-12-14(19-12)5-10(8)7-18-16(17)11-6-15-13(20-15)4-9(11)2/h8-15H,3-7H2,1-2H3	CC1CC2OC2CC1COC(=O)C1CC2OC2CC1C	GRWFFFOEIHGUBG-UHFFFAOYSA-N	280.35940	C16H24O4				cas	141-37-7;	;kegg	C19417;	;formula	C16H24O4
chebi:116133				6-hydroxy-7-(3-phenylprop-2-enyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-8-one		C16H16N2O2S	InChI=1S/C16H16N2O2S/c19-14-13(9-4-8-12-6-2-1-3-7-12)15(20)18-10-5-11-21-16(18)17-14/h1-4,6-8,20H,5,9-11H2	JFTNILOODPSZBN-UHFFFAOYSA-N	C1CN2C(=C(C(=O)N=C2SC1)CC=CC3=CC=CC=C3)O	300.377				lincs	LSM-27589;	;formula	C16H16N2O2S
chebi:3095				biguanide		InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)	101.11068	Biguanide	imidodicarbonimidic diamide	NC(=N)NC(N)=N	biguanide	C2H7N5	XNCOSPRUTUOJCJ-UHFFFAOYSA-N	H2N-C(=NH)-NH-C(=NH)-NH2	Hbig	1,2,3-triimidodicarbonic diamide				cas	56-03-1;	;beilstein	507183;	;kegg	C07672;	;gmelin	240093;	;formula	C2H7N5
chebi:48215				kinamycin F		InChI=1S/C18H14N2O7/c1-18(27)16(25)11-9(15(24)17(18)26)8-10(12(11)20-19)14(23)7-5(13(8)22)3-2-4-6(7)21/h2-4,15-17,21,24-27H,1H3/t15-,16+,17+,18-/m0/s1	JICRGPYPFORQJA-MLHJIOFPSA-N	C18H14N2O7	(1R,2S,3R,4S)-11-diazo-1,2,3,4,9-pentahydroxy-2-methyl-2,3,4,11-tetrahydro-1H-benzo[b]fluorene-5,10-dione	C[C@@]1(O)[C@H](O)[C@@H](O)c2c([C@H]1O)c(=[N+]=[N-])c1c2c(=O)c2cccc(O)c2c1=O	370.31300				cas	50556-18-8;	;beilstein	5420991;	;formula	C18H14N2O7
chebi:130074				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	627.731	InChI=1S/C35H41N5O6/c1-22-18-40(23(2)21-41)34(42)30-17-27(36-35(43)37-33-24(3)38-46-25(33)4)13-16-31(30)45-32(22)20-39(5)19-26-11-14-29(15-12-26)44-28-9-7-6-8-10-28/h6-17,22-23,32,41H,18-21H2,1-5H3,(H2,36,37,43)/t22-,23-,32-/m1/s1	C35H41N5O6	XSTATDAYTJGYSZ-ULIDOWHDSA-N		chebi:35618		lincs	LSM-41624;	;formula	C35H41N5O6
chebi:88584				3,3,5-Trimethylheptane		VRVRZZWPKABUOE-UHFFFAOYSA-N	InChI=1S/C10H22/c1-6-9(3)8-10(4,5)7-2/h9H,6-8H2,1-5H3	3,3,5-trimethylheptane	142.282	CCC(C)CC(C)(C)CC	C10H22		chebi:18310		hmdb	HMDB61806;	;pmid	24421258;	;formula	C10H22
chebi:114195				2-phenyl-4-quinolinecarboxylic acid		C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O	C16H11NO2	YTRMTPPVNRALON-UHFFFAOYSA-N	InChI=1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19)	249.265				lincs	LSM-25646;	;formula	C16H11NO2
chebi:79232				bhas#24		390.51150	3R-hydroxy-13R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tetradecanoic acid	UXIWWNCPRZIUAB-XGZVRMHOSA-N	InChI=1S/C20H38O7/c1-14(26-20-18(23)13-17(22)15(2)27-20)10-8-6-4-3-5-7-9-11-16(21)12-19(24)25/h14-18,20-23H,3-13H2,1-2H3,(H,24,25)/t14-,15+,16-,17-,18-,20-/m1/s1	C[C@H](CCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	C20H38O7	(3R,13R)-13-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxytetradecanoic acid		chebi:61355	chebi:25384		smid	bhas%2324%0D;	;cas	1355682-56-2;	;pmid	19174521	22239548;	;formula	C20H38O7;	;reaxys	22233450
chebi:118335				N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3S,6S)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		HMAQNEDPCLDOSX-FHLIZLRMSA-N	InChI=1S/C21H24Cl2N4O5/c1-11-20(12(2)32-27-11)26-21(30)25-17-6-4-14(31-18(17)10-28)8-19(29)24-9-13-3-5-15(22)16(23)7-13/h3-7,14,17-18,28H,8-10H2,1-2H3,(H,24,29)(H2,25,26,30)/t14-,17+,18-/m1/s1	CC1=C(C(=NO1)C)NC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	483.346	C21H24Cl2N4O5		chebi:23697		lincs	LSM-29784;	;formula	C21H24Cl2N4O5
chebi:62903				ethyl-dUTP		HSZWVJYQEOARCE-QXFUBDJGSA-N	gamma-ethyl 2'-deoxyuridine triphosphate	monoethyl 2'-deoxyuridine-triphosphate	CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O	2'-deoxyuridine 5'-(P(3)-ethyl trihydrogen triphosphate)	496.19480	InChI=1S/C11H19N2O14P3/c1-2-23-28(17,18)26-30(21,22)27-29(19,20)24-6-8-7(14)5-10(25-8)13-4-3-9(15)12-11(13)16/h3-4,7-8,10,14H,2,5-6H2,1H3,(H,17,18)(H,19,20)(H,21,22)(H,12,15,16)/t7-,8+,10+/m0/s1	C11H19N2O14P3	ethyl 2'-deoxyuridine triphosphate	gamma-monoethyl 2'-deoxyuridine triphosphate				patent	US5639653;	;pmid	7753173;	;formula	C11H19N2O14P3;	;reaxys	14951817
chebi:129517				1-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C)[C@H](C)CO	IJQLDHZDAZBKMH-IIDMSEBBSA-N	C21H34N4O4	InChI=1S/C21H34N4O4/c1-13(2)22-21(28)23-17-9-7-8-16-19(17)29-18(11-24(5)6)14(3)10-25(20(16)27)15(4)12-26/h7-9,13-15,18,26H,10-12H2,1-6H3,(H2,22,23,28)/t14-,15-,18-/m1/s1	406.520		chebi:35618		lincs	LSM-41068;	;formula	C21H34N4O4
chebi:97258				4-chloro-N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		LZRQCLPDICKWHD-KUFVDZEESA-N	InChI=1S/C30H44ClN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22+,23+,29-/m0/s1	C30H44ClN3O6S	610.207	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl		chebi:24995		lincs	LSM-8637;	;formula	C30H44ClN3O6S
chebi:50723		chebi:47792	chebi:22139		(Z)-phenylacetaldoxime		(1Z)-phenylethanal oxime	InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7-	Phenylacetaldoxime	135.16320	(1Z)-phenylacetaldehyde oxime	(Z)-phenylacetaldoxime	O\\N=C/Cc1ccccc1	Z-phenylacetaldoxime	CXISHLWVCSLKOJ-CLFYSBASSA-N	C8H9NO		chebi:47791		beilstein	2040646;	;kegg	C16075;	;formula	135.16320	C8H9NO;	;um-bbd_compid	c0646;	;cas	7028-48-0;	;knapsack	C00007327
chebi:118589				2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]-2-oxanyl]-N-(pyridin-4-ylmethyl)acetamide		C21H27N3O6S	449.522	COC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCC3=CC=NC=C3	InChI=1S/C21H27N3O6S/c1-29-16-3-2-4-18(11-16)31(27,28)24-19-6-5-17(30-20(19)14-25)12-21(26)23-13-15-7-9-22-10-8-15/h2-4,7-11,17,19-20,24-25H,5-6,12-14H2,1H3,(H,23,26)/t17-,19+,20+/m1/s1	XDZGUUVZSOVFIF-HOJAQTOUSA-N				lincs	LSM-30038;	;formula	C21H27N3O6S
chebi:58056				2-methylideneglutarate(2-)		2-methylidenepentanedioate	2-methyleneglutarate(2-)	InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)/p-2	2-methylideneglutarate dianion	2-methylenepentanedioate	2-methyleneglutarate dianion	C6H6O4	2-methyleneglutarate	[O-]C(=O)CCC(=C)C([O-])=O	CWNNYYIZGGDCHS-UHFFFAOYSA-L	142.10940		chebi:28965		formula	C6H6O4
chebi:129133				N-[[(2S,3S,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methoxyethyl)acetamide		InChI=1S/C21H30N2O4/c1-15(25)22(11-12-27-2)13-18-20(16-7-4-3-5-8-16)19(14-24)23(18)21(26)17-9-6-10-17/h3-5,7-8,17-20,24H,6,9-14H2,1-2H3/t18-,19-,20+/m1/s1	CC(=O)N(CCOC)C[C@@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3	OSQWNWVEMCGIBH-AQNXPRMDSA-N	C21H30N2O4	374.475				lincs	LSM-40684;	;formula	C21H30N2O4
chebi:121790				4-[7-(4-methylphenyl)-5-phenyl-4-pyrrolo[2,3-d]pyrimidinyl]morpholine		C23H22N4O	370.448	CC1=CC=C(C=C1)N2C=C(C3=C2N=CN=C3N4CCOCC4)C5=CC=CC=C5	YYMGFBJBNRLEOT-UHFFFAOYSA-N	InChI=1S/C23H22N4O/c1-17-7-9-19(10-8-17)27-15-20(18-5-3-2-4-6-18)21-22(24-16-25-23(21)27)26-11-13-28-14-12-26/h2-10,15-16H,11-14H2,1H3				lincs	LSM-33233;	;formula	C23H22N4O
chebi:72026				N-(2-hydroxytriacontanoyl)sphinganine		N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxytriacontanamide	Cer(d18:0/30:0(2OH))	InChI=1S/C48H97NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-47(52)48(53)49-45(44-50)46(51)42-40-38-36-34-32-30-16-14-12-10-8-6-4-2/h45-47,50-52H,3-44H2,1-2H3,(H,49,53)/t45-,46+,47?/m0/s1	C48H97NO4	RTDHTHKPBPXYDG-CROYFHLWSA-N	752.28810	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC	DHC-B' 18:0/30:0	N-(2-hydroxytriacontanoyl)dihydrosphingosine		chebi:83247		formula	C48H97NO4
chebi:33022				prostane		280.53160	[H][C@]1(CCCCCCC)CCC[C@]1([H])CCCCCCCC	C20H40	prostane	InChI=1S/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20-/m0/s1	(1S,2S)-1-heptyl-2-octylcyclopentane	UKVVPDHLUHAJNZ-PMACEKPBSA-N		chebi:37615		formula	C20H40
chebi:45245				quinoxaline-2-carboxylic acid		UPUZGXILYFKSGE-UHFFFAOYSA-N	174.156	InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)	2-CARBOXYQUINOXALINE	quinoxaline-2-carboxylic acid	C9H6N2O2	C12=C(N=CC(=N1)C(=O)O)C=CC=C2				pdbechem	QUI;	;kegg	C18624;	;pmid	16406213;	;formula	C9H6N2O2
chebi:61860				beta-D-Glc-(1->4)-[alpha-L-Rha-(1->2)]-3-O-(2-glycerylphospho)-beta-D-Gal-(1->4)-beta-L-Rha		beta-D-glucopyranosyl-(1->4)-[glycerol-2-phosphate->3][alpha-L-rhamnopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-beta-L-rhamnopyranoside	6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-3-O-{[(1,3-dihydroxypropan-2-yl)oxy](hydroxy)phosphoryl}-beta-D-galactopyranosyl-(1->4)-6-deoxy-beta-L-mannopyranose	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2OP(O)(=O)OC(CO)CO)O[C@H]2[C@H](C)O[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-3-O-{[(1,3-dihydroxypropan-2-yl)oxy](hydroxy)phosphoryl}-beta-D-galactopyranosyl-(1->4)-beta-L-rhamnopyranose	C27H49O24P	beta-D-Glcp-(1->4)-[alpha-L-Rhap-(1->2)]-3-O-(2-glycerylphospho)-beta-D-Galp-(1->4)-beta-L-Rhap	788.63730	alpha-L-rhamnosyl-(1->2)-[beta-D-glucosyl-(1->4)]-3-O-{[(1,3-dihydroxypropan-2-yl)oxy](hydroxy)phosphoryl}-beta-D-galactosyl-(1->4)-beta-L-rhamnose	FQMXJODZIXFTHO-AJHHDGCXSA-N	InChI=1S/C27H49O24P/c1-7-12(32)14(34)18(38)25(44-7)49-23-22(51-52(41,42)50-9(3-28)4-29)21(48-26-19(39)15(35)13(33)10(5-30)45-26)11(6-31)46-27(23)47-20-8(2)43-24(40)17(37)16(20)36/h7-40H,3-6H2,1-2H3,(H,41,42)/t7-,8-,10+,11+,12-,13+,14+,15-,16-,17+,18+,19+,20-,21-,22-,23+,24-,25-,26-,27-/m0/s1				pmid	7509318;	;formula	C27H49O24P
chebi:78149				fatty alcohol 22:1		C22H44O	324.58420	fatty alcohol 22:1	O[*]		chebi:24026		formula	C22H44O
chebi:119801				N-[[3-(4-methoxyphenyl)-1-phenyl-4-pyrazolyl]methylideneamino]benzenesulfonamide		C23H20N4O3S	COC1=CC=C(C=C1)C2=NN(C=C2C=NNS(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4	432.497	LXKBZGWGSXHUIO-UHFFFAOYSA-N	InChI=1S/C23H20N4O3S/c1-30-21-14-12-18(13-15-21)23-19(17-27(25-23)20-8-4-2-5-9-20)16-24-26-31(28,29)22-10-6-3-7-11-22/h2-17,26H,1H3				lincs	LSM-31245;	;formula	C23H20N4O3S
chebi:16717		chebi:18819	chebi:11084	chebi:456		(Z)-but-2-ene-1,2,3-tricarboxylic acid		C7H8O6	InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3-	(2Z)-but-2-ene-1,2,3-tricarboxylic acid	C\\C(C(O)=O)=C(/CC(O)=O)C(O)=O	cis-2-Butene-1,2,3-tricarboxylic acid	(Z)-but-2-ene-1,2,3-tricarboxylate	alpha-Methyl-cis-aconitate	cis-2-Methylaconitate	alpha-Methylaconitate	(Z)-But-2-ene-1,2,3-tricarboxylate	NUZLRKBHOBPTQV-ARJAWSKDSA-N	188.13480		chebi:27093		cas	6061-93-4;	;kegg	C04225;	;formula	C7H8O6
chebi:101335				1-[(4S,7S,8S)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		FNBLPFIHIJQMKK-IUKKYPGJSA-N	C26H40N4O5	InChI=1S/C26H40N4O5/c1-16(2)27-26(33)28-20-10-11-22-21(12-20)25(32)29(5)14-23(34-6)17(3)13-30(18(4)15-35-22)24(31)19-8-7-9-19/h10-12,16-19,23H,7-9,13-15H2,1-6H3,(H2,27,28,33)/t17-,18-,23+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCC3	488.621		chebi:24995		lincs	LSM-12700;	;formula	C26H40N4O5
chebi:32863		chebi:26618	chebi:9078		secondary amine		15.01460	sekundaeres Amin	Secondary amine	HNR2	[H]N([*])[*]	R2NH	secondary amines				kegg	C02324;	;formula	HNR2
chebi:101935				N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C30H45N3O6S/c1-22-19-33(23(2)21-34)30(35)27-18-25(31(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-32(6)40(36,37)26-13-8-7-9-14-26/h7-9,13-16,18,22-24,29,34H,10-12,17,19-21H2,1-6H3/t22-,23+,24+,29-/m0/s1	C30H45N3O6S	GPFIDTWNGXWRJK-SEAFADMZSA-N	575.762	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-13296;	;formula	C30H45N3O6S
chebi:128464				1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone		GNCMCFQFNIRUHR-HPUNYJORSA-N	C29H33N3O3	InChI=1S/C29H33N3O3/c1-35-25-10-8-23(9-11-25)22-4-6-24(7-5-22)29-26-19-31(16-2-3-17-32(26)27(29)20-33)28(34)18-21-12-14-30-15-13-21/h4-15,26-27,29,33H,2-3,16-20H2,1H3/t26-,27-,29+/m0/s1	471.592	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)CC5=CC=NC=C5				lincs	LSM-40018;	;formula	C29H33N3O3
chebi:129886				1-[(3S,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		InChI=1S/C33H56N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h15-16,18,23-27,31,38H,7-14,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25+,26-,31-/m0/s1	LVWPDIFFHCBIRV-XZSHTLEFSA-N	C33H56N4O5	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3	588.823		chebi:24995		lincs	LSM-41437;	;formula	C33H56N4O5
chebi:39325				lambda-cyhalothrin		C23H19ClF3NO3		chebi:4035		beilstein	8397728;	;formula	C23H19ClF3NO3
chebi:57798				1D-myo-inositol 1,2,4,5,6-pentakisphosphate(10-)		C6H7O21P5	1D-myo-inositol 1,2,4,5,6-pentakisphosphate	O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O	569.97600	1D-myo-inositol 1,2,4,5,6-pentakis(phosphate)	CTPQAXVNYGZUAJ-XCMZKKERSA-D	InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3-,4+,5-,6-/m1/s1	1D-myo-inositol 1,2,4,5,6-pentakisphosphate decaanion				beilstein	8035381;	;formula	C6H7O21P5
chebi:16855		chebi:42062	chebi:21046	chebi:4203	chebi:12994		D-lysine		D-Lysine	C6H14N2O2	KDXKERNSBIXSRK-RXMQYKEDSA-N	NCCCC[C@@H](N)C(O)=O	(R)-2,6-diaminohexanoic acid	(2R)-2,6-diaminohexanoic acid	DLY	D-LYSINE	D-lysine	D-2,6-Diaminohexanoic acid	D-Lysin	146.18764	InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1		chebi:25094	chebi:16733		beilstein	1722530;	;pdbechem	DLY;	;kegg	C00739;	;hmdb	HMDB03405;	;gmelin	1926332;	;formula	C6H14N2O2;	;drugbank	DB03252;	;cas	923-27-3;	;metacyc	CPD-219;	;reaxys	1722530;	;pmid	23090865	4710063	2510957	8063049	2493343	7563967	10571145	125972	15914930	16595662	77880	4391118	5128165	6448848	2503300	2435906	17259313	22569959	8234494	15561717	9430472	8405749	23023754	10930630	4359655	9163947
chebi:57701				5-O-(1-carboxylatovinyl)-3-phosphonatoshikimate		InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t6-,7-,8+/m1/s1	C10H9O10P	O[C@H]1[C@@H](CC(=C[C@H]1OP([O-])([O-])=O)C([O-])=O)OC(=C)C([O-])=O	(3R,4S,5R)-5-[(1-carboxylatoethenyl)oxy]-4-hydroxy-3-(phosphonatooxy)cyclohex-1-ene-1-carboxylate	QUTYKIXIUDQOLK-PRJMDXOYSA-J	320.14620	5-O-(1-carboxyvinyl)-3-phosphoshikimate	5-enolpyruvyl shikimate-3-phosphate	EPSP(4-)				pmid	17586643;	;formula	C10H9O10P
chebi:80965				2-Oxo-6-methylthiohexanoic acid		GRUGZHAOXOPASC-UHFFFAOYSA-N	176.23300	CSCCCCC(=O)C(O)=O	InChI=1S/C7H12O3S/c1-11-5-3-2-4-6(8)7(9)10/h2-5H2,1H3,(H,9,10)	C7H12O3S	6-(Methylthio)-2-oxo-hexanoic acid		chebi:25754		kegg	C17216;	;knapsack	C00007648;	;formula	C7H12O3S
chebi:126304				N-[[(2S,3S,4S)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-methoxyacetamide		HYTBDRSJFLLOBU-GGPKGHCWSA-N	InChI=1S/C21H24N2O4/c1-27-14-19(25)22-12-17-20(15-8-4-2-5-9-15)18(13-24)23(17)21(26)16-10-6-3-7-11-16/h2-11,17-18,20,24H,12-14H2,1H3,(H,22,25)/t17-,18-,20+/m1/s1	C21H24N2O4	COCC(=O)NC[C@@H]1[C@@H]([C@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3	368.427				lincs	LSM-37870;	;formula	C21H24N2O4
chebi:85168				mirificin		InChI=1S/C26H28O13/c27-9-26(35)10-38-25(24(26)34)37-8-16-19(31)20(32)21(33)23(39-16)17-15(29)6-5-13-18(30)14(7-36-22(13)17)11-1-3-12(28)4-2-11/h1-7,16,19-21,23-25,27-29,31-35H,8-10H2/t16-,19-,20+,21-,23+,24+,25-,26-/m1/s1	OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)c2c(O)ccc3c2occ(-c2ccc(O)cc2)c3=O)[C@@H]1O	(1S)-1,5-anhydro-6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]-D-glucitol	ZBXWGKPUSLRPHX-QOIVFALESA-N	C26H28O13	548.49270				pmid	23518306	22589159	24490564	21532189;	;formula	C26H28O13;	;reaxys	8746117
chebi:28054		chebi:25617	chebi:10609		o-cresol		o-Cresol	2-hydroxy-1-methylbenzene	orthocresol	2-cresol	InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3	1-hydroxy-2-methylbenzene	Cc1ccccc1O	QWVGKYWNOKOFNN-UHFFFAOYSA-N	2-hydroxytoluene	2-Hydroxytoluene	108.13780	o-Kresol	o-Methylphenol	o-cresylic acid	2-methylphenol	C7H8O	ortho-cresol		chebi:25399		wikipedia	O-Cresol;	;um-bbd_compid	c0281;	;pdbechem	JZ0;	;kegg	C01542;	;formula	C7H8O;	;cas	95-48-7;	;knapsack	C00030878;	;reaxys	506917;	;beilstein	506917;	;hmdb	HMDB02055;	;gmelin	101619;	;pmid	15687000
chebi:39568				1-(4-tert-butylcarbamoylpiperazin-1-ylcarbonyl)-3-(3-guanidinopropyl)-4-oxoazetidine-2-carboxylic acid		C18H31N7O5	425.48260	1-{[4-(tert-butylcarbamoyl)piperazin-1-yl]carbonyl}-3-(3-carbamimidamidopropyl)-4-oxoazetidine-2-carboxylic acid	InChI=1S/C18H31N7O5/c1-18(2,3)22-16(29)23-7-9-24(10-8-23)17(30)25-12(14(27)28)11(13(25)26)5-4-6-21-15(19)20/h11-12H,4-10H2,1-3H3,(H,22,29)(H,27,28)(H4,19,20,21)	MFTQITSPGQORDA-UHFFFAOYSA-N	CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N1C(C(CCCNC(N)=N)C1=O)C(O)=O		chebi:35627	chebi:46891		formula	C18H31N7O5
chebi:82545				2,4,6-Trimethylaniline		KWVPRPSXBZNOHS-UHFFFAOYSA-N	InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3	C9H13N	135.20620	Cc1cc(C)c(N)c(C)c1				cas	88-05-1;	;kegg	C19540;	;formula	C9H13N
chebi:109236				6-(4-methylphenyl)-2,3-diphenylimidazo[1,2-b][1,2,4]triazine		CC1=CC=C(C=C1)C2=CN3C(=N2)N=C(C(=N3)C4=CC=CC=C4)C5=CC=CC=C5	PSTITRYDAFFGSV-UHFFFAOYSA-N	C24H18N4	362.427	InChI=1S/C24H18N4/c1-17-12-14-18(15-13-17)21-16-28-24(25-21)26-22(19-8-4-2-5-9-19)23(27-28)20-10-6-3-7-11-20/h2-16H,1H3				lincs	LSM-20633;	;formula	C24H18N4
chebi:111266				2-tert-butyl-4-chloro-5-(3-methyl-5-propan-2-ylphenoxy)-3-pyridazinone		InChI=1S/C18H23ClN2O2/c1-11(2)13-7-12(3)8-14(9-13)23-15-10-20-21(18(4,5)6)17(22)16(15)19/h7-11H,1-6H3	CC1=CC(=CC(=C1)OC2=C(C(=O)N(N=C2)C(C)(C)C)Cl)C(C)C	C18H23ClN2O2	334.841	HSQAXTWKKNFOHA-UHFFFAOYSA-N		chebi:35618		lincs	LSM-22722;	;formula	C18H23ClN2O2
chebi:92639				4-[(1-methyl-5-tetrazolyl)thio]-5-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine		VLYWPFPPMYHFIY-UHFFFAOYSA-N	InChI=1S/C15H9F3N6S2/c1-24-14(21-22-23-24)26-13-11-10(6-25-12(11)19-7-20-13)8-3-2-4-9(5-8)15(16,17)18/h2-7H,1H3	C15H9F3N6S2	CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC(=CC=C4)C(F)(F)F	394.400		chebi:35683		lincs	LSM-2798;	;formula	C15H9F3N6S2
chebi:99203				N-[(1S,3R,4aR,9aS)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C24H32N2O5	MOMUNQNAFOIKEQ-YZBYQZESSA-N	428.522	InChI=1S/C24H32N2O5/c27-13-21-23-19(11-17(30-21)12-22(28)25-15-6-1-2-7-15)18-10-16(8-9-20(18)31-23)26-24(29)14-4-3-5-14/h8-10,14-15,17,19,21,23,27H,1-7,11-13H2,(H,25,28)(H,26,29)/t17-,19-,21+,23+/m1/s1	C1CCC(C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5				lincs	LSM-10582;	;formula	C24H32N2O5
chebi:124486				4-(dimethylamino)-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CNC)[C@H](C)CO	YREQKLPEMWXCQY-JXXFODFXSA-N	C22H36N4O4	InChI=1S/C22H36N4O4/c1-15-13-26(16(2)14-27)22(29)18-11-17(24-21(28)7-6-10-25(4)5)8-9-19(18)30-20(15)12-23-3/h8-9,11,15-16,20,23,27H,6-7,10,12-14H2,1-5H3,(H,24,28)/t15-,16-,20-/m1/s1	420.546				lincs	LSM-35928;	;formula	C22H36N4O4
chebi:110525				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		493.476	InChI=1S/C24H26F3N3O5/c1-30(2)21(32)11-16-10-18-17-9-15(7-8-19(17)35-22(18)20(12-31)34-16)29-23(33)28-14-5-3-13(4-6-14)24(25,26)27/h3-9,16,18,20,22,31H,10-12H2,1-2H3,(H2,28,29,33)/t16-,18+,20-,22-/m1/s1	LHJCGFYIVQCPBG-HOQQESESSA-N	C24H26F3N3O5	CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F				lincs	LSM-21972;	;formula	C24H26F3N3O5
chebi:112865				4-amino-2-[(2,5-dichlorophenyl)-oxomethyl]isoindole-1,3-dione		InChI=1S/C15H8Cl2N2O3/c16-7-4-5-10(17)9(6-7)14(21)19-13(20)8-2-1-3-11(18)12(8)15(19)22/h1-6H,18H2	C1=CC2=C(C(=C1)N)C(=O)N(C2=O)C(=O)C3=C(C=CC(=C3)Cl)Cl	ZOQLHFDIDRKDNM-UHFFFAOYSA-N	335.142	C15H8Cl2N2O3		chebi:82851		lincs	LSM-24275;	;formula	C15H8Cl2N2O3
chebi:44313				N-acetyl-alpha-D-galactosamine 1-phosphate		2-acetamido-2-deoxy-alpha-D-galactopyranose 1-(dihydrogen phosphate)	FZLJPEPAYPUMMR-JAJWTYFOSA-N	2-acetamido-2-deoxy-1-O-phosphono-alpha-D-galactopyranose	C8H16NO9P	301.18770	N-ACETYL-ALPHA-D-GALACTOSAMINE 1-PHOSPHATE	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O	InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8-/m1/s1		chebi:55404		beilstein	1352736;	;pdbechem	NG1;	;kegg	C18060;	;formula	C8H16NO9P
chebi:114615				LSM-26077		FGEYVMWKHSUPNE-YPJJGMIRSA-N	498.589	COC1=CC=C(C=C1)C2C=CCN([C@@H](C(=O)N2CC3=CC=C(C=C3)F)CC4=CC=CC=C4)C(=O)C5CC5	C31H31FN2O3	InChI=1S/C31H31FN2O3/c1-37-27-17-13-24(14-18-27)28-8-5-19-33(30(35)25-11-12-25)29(20-22-6-3-2-4-7-22)31(36)34(28)21-23-9-15-26(32)16-10-23/h2-10,13-18,25,28-29H,11-12,19-21H2,1H3/t28?,29-/m1/s1				lincs	LSM-26077;	;formula	C31H31FN2O3
chebi:92960				3-(2-methylpropyl)-6-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]-1H-pyrimidine-2,4-dione		SRGHBBMQHNSJOR-UHFFFAOYSA-N	C19H23F3N4O2	396.407	InChI=1S/C19H23F3N4O2/c1-13(2)12-26-17(27)11-16(23-18(26)28)25-8-6-24(7-9-25)15-5-3-4-14(10-15)19(20,21)22/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,23,28)	CC(C)CN1C(=O)C=C(NC1=O)N2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F				lincs	LSM-3217;	;formula	C19H23F3N4O2
chebi:121016				N-[1-[(4-chlorophenyl)methyl]-4-pyrazolyl]-2-pyrazinecarboxamide		ABYQWJAEJVXQBO-UHFFFAOYSA-N	InChI=1S/C15H12ClN5O/c16-12-3-1-11(2-4-12)9-21-10-13(7-19-21)20-15(22)14-8-17-5-6-18-14/h1-8,10H,9H2,(H,20,22)	C15H12ClN5O	C1=CC(=CC=C1CN2C=C(C=N2)NC(=O)C3=NC=CN=C3)Cl	313.742		chebi:37622		lincs	LSM-32459;	;formula	C15H12ClN5O
chebi:44052		chebi:44047	chebi:43583		isopropyl dihydrogen phosphate		CC(C)OP(O)(O)=O	propan-2-yl dihydrogen phosphate	QPPQHRDVPBTVEV-UHFFFAOYSA-N	140.07490	C3H9O4P	InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)				beilstein	1702875;	;drugbank	DB03976;	;pdbechem	ISP;	;gmelin	185003;	;formula	140.07490	C3H9O4P
chebi:36399				(3S,5S)-thiomorpholine-3,5-dicarboxylic acid		(3S,5S)-thiomorpholine-3,5-dicarboxylic acid	191.20600	OC(=O)[C@H]1CSC[C@@H](N1)C(O)=O	InChI=1S/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4-/m1/s1	MHRLWUPLSHYLOK-QWWZWVQMSA-N	C6H9NO4S		chebi:36397		formula	C6H9NO4S
chebi:111150				N-[[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3	602.806	KOPUKDVKYXJRIR-SFOWLQBLSA-N	InChI=1S/C33H54N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24-,25-,30-/m1/s1	C33H54N4O6		chebi:24995		lincs	LSM-22593;	;formula	C33H54N4O6
chebi:42717		chebi:35182	chebi:42714		alpha-D-glucuronic acid		alpha-D-glucopyranuronic acid	(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-carboxylic acid	AEMOLEFTQBMNLQ-WAXACMCWSA-N	194.13940	C6H10O7	GlcAa	D-GLUCURONIC ACID	InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6-/m0/s1	GlcAalpha	O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O		chebi:47952		pdbechem	GCU;	;hmdb	HMDB00127;	;gmelin	397419;	;formula	194.13940	C6H10O7;	;beilstein	1285548;	;drugbank	DB03156;	;reaxys	1285548;	;pmid	22770225	19443021	25568069
chebi:74802				Ser-Asn		219.19520	N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(O)=O	Serinyl-Asparagine	L-seryl-L-asparagine	serylasparagine	InChI=1S/C7H13N3O5/c8-3(2-11)6(13)10-4(7(14)15)1-5(9)12/h3-4,11H,1-2,8H2,(H2,9,12)(H,10,13)(H,14,15)/t3-,4-/m0/s1	SN	LTFSLKWFMWZEBD-IMJSIDKUSA-N	L-Ser-L-Asn	C7H13N3O5		chebi:46761		hmdb	HMDB29034;	;reaxys	5537349;	;formula	C7H13N3O5
chebi:2748				anthemis glycoside B		C34H41NO17	735.68580	HIRMPNNQGZEXOM-ZXSTXTMUSA-N	OC[C@H]1O[C@@H](Oc2ccc(\\C=C\\C(=O)O[C@@H]3CO[C@@H](OC[C@H]4O[C@@H](O[C@H](C#N)c5ccccc5)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C34H41NO17/c35-12-19(17-4-2-1-3-5-17)50-34-31(45)28(42)25(39)22(52-34)15-47-32-29(43)26(40)21(14-46-32)49-23(37)11-8-16-6-9-18(10-7-16)48-33-30(44)27(41)24(38)20(13-36)51-33/h1-11,19-22,24-34,36,38-45H,13-15H2/b11-8+/t19-,20-,21-,22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,34-/m1/s1	Anthemis glycoside B	(2S)-[6-O-(4-O-{(2E)-3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoyl}-beta-D-xylopyranosyl)-beta-D-glucopyranosyloxy](phenyl)acetonitrile		chebi:18379		cas	89354-49-4;	;kegg	C08327;	;knapsack	C00001439;	;formula	C34H41NO17
chebi:125736				(3aR,4S,9bS)-8-(1-cyclohexenyl)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		C25H35N3O2	409.565	CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CCCCC4)C(=O)NC5CCCC5)CO	InChI=1S/C25H35N3O2/c1-27-22-12-11-18(17-7-3-2-4-8-17)15-21(22)24-20(23(27)16-29)13-14-28(24)25(30)26-19-9-5-6-10-19/h7,11-12,15,19-20,23-24,29H,2-6,8-10,13-14,16H2,1H3,(H,26,30)/t20-,23+,24-/m0/s1	WPJYQKYCRIBKOI-ZTCOLXNVSA-N				lincs	LSM-37305;	;formula	C25H35N3O2
chebi:29356				oxide(2-)		O	[O--]	O(2-)	InChI=1S/O/q-2	AHKZTVQIVOEVFO-UHFFFAOYSA-N	oxide	15.99940	oxide(2-)		chebi:33264		formula	O
chebi:70398				hyperidixanthone		1-[4'-hydroxy-2',3'-dimethoxy-1'-xanthonyl]-4-hydroxy-2,3-dimethoxyxanthone	542.48970	C30H22O10	COc1c(O)c2oc3ccccc3c(=O)c2c(c1OC)-c1c(OC)c(OC)c(O)c2oc3ccccc3c(=O)c12	BIXXTGSNLBGJIC-UHFFFAOYSA-N	InChI=1S/C30H22O10/c1-35-27-17(19-21(31)13-9-5-7-11-15(13)39-25(19)23(33)29(27)37-3)18-20-22(32)14-10-6-8-12-16(14)40-26(20)24(34)30(38-4)28(18)36-2/h5-12,33-34H,1-4H3				pmid	21043475;	;formula	C30H22O10
chebi:127270				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		ROVUQPAUMQSBIT-NTYBTQPHSA-N	InChI=1S/C28H30N4O6/c1-36-20-5-2-18(3-6-20)31-28(35)32-19-4-7-24-22(12-19)23-13-21(37-25(16-33)27(23)38-24)14-26(34)30-15-17-8-10-29-11-9-17/h2-12,21,23,25,27,33H,13-16H2,1H3,(H,30,34)(H2,31,32,35)/t21-,23-,25-,27+/m0/s1	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=NC=C5	518.562	C28H30N4O6				lincs	LSM-38830;	;formula	C28H30N4O6
chebi:98503				(2S,3R,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile		282.313	WYIJFLWERXFFKQ-BRWVUGGUSA-N	C17H15FN2O	C1=CC(=CC(=C1)F)C2=CC=C(C=C2)[C@H]3[C@H](N[C@@H]3C#N)CO	InChI=1S/C17H15FN2O/c18-14-3-1-2-13(8-14)11-4-6-12(7-5-11)17-15(9-19)20-16(17)10-21/h1-8,15-17,20-21H,10H2/t15-,16-,17-/m1/s1				lincs	LSM-9882;	;formula	C17H15FN2O
chebi:110640				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C26H35N5O5/c1-6-7-24(32)29-19-8-9-22-20(12-19)25(33)30(4)15-23(35-5)17(2)14-31(18(3)16-36-22)26(34)21-13-27-10-11-28-21/h8-13,17-18,23H,6-7,14-16H2,1-5H3,(H,29,32)/t17-,18+,23+/m0/s1	BHMAENWMFITTIK-YZZKKUAISA-N	497.588	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C	C26H35N5O5		chebi:24995		lincs	LSM-22085;	;formula	C26H35N5O5
chebi:103345				4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)36(6)17-26-20(3)16-37(21(4)18-38)28(40)24-15-23(35-27(39)12-13-30(31,32)33)10-11-25(24)43-22(5)9-7-8-14-42-26/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H,34,41)(H,35,39)/t20-,21-,22+,26+/m1/s1	C30H47F3N4O6	WCMOVSVGEGOMDB-CQAGSAPUSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	616.714		chebi:24995		lincs	LSM-14689;	;formula	C30H47F3N4O6
chebi:77055				argemonine		rac-(5R,11R)-2,3,8,9-tetramethoxy-13-methyl-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene	N-methylpavine	rac-argemonine	(+-)-argemonine	racemic argemonine	(5RS,11RS)-13-methyl-2,3,8,9-tetramethoxy-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene				reaxys	96286;	;formula	
chebi:70713				cis,cis-tetradeca-5,8-dienoyl-CoA		(cis-Delta(5),cis-Delta(8))-tetradecanoyl-coenzyme A	InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h8-9,11-12,22-24,28-30,34,45-46H,4-7,10,13-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b9-8-,12-11-/t24-,28-,29-,30+,34-/m1/s1	C35H58N7O17P3S	(cis,cis-Delta(5),Delta(8))-tetradecanoyl-CoA	(cis-Delta(5),cis-Delta(8))-tetradecanoyl-CoA	5Z,8Z-tetradecadienoyl-CoA	(cis,cis-Delta(5),Delta(8))-tetradecanoyl-coenzyme A	CCCCC\\C=C/C\\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	cis,cis-5,8-tetradecadienoyl-coenzyme A	MJBZUCVXTFUVFY-PHQNXBNMSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(5Z,8Z)-tetradeca-5,8-dienoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	cis,cis-5,8-tetradecadienoyl-CoA	5Z,8Z-tetradecadienoyl-coenzyme A	973.85800		chebi:33184	chebi:51006	chebi:85348		pmid	1326520;	;formula	C35H58N7O17P3S
chebi:84670				beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/16:0)		C71H127N3O31	BWZAKDPPVXHOTB-GGWFBJPCSA-N	InChI=1S/C71H127N3O31/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(82)42(74-50(85)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-96-67-59(92)57(90)61(48(37-78)99-67)101-69-60(93)65(105-71(70(94)95)33-44(83)51(72-40(3)80)64(104-71)53(86)45(84)34-75)62(49(38-79)100-69)102-66-52(73-41(4)81)63(55(88)47(36-77)97-66)103-68-58(91)56(89)54(87)46(35-76)98-68/h29,31,42-49,51-69,75-79,82-84,86-93H,5-28,30,32-39H2,1-4H3,(H,72,80)(H,73,81)(H,74,85)(H,94,95)/b31-29+/t42-,43+,44-,45+,46+,47+,48+,49+,51+,52+,53+,54-,55-,56-,57+,58+,59+,60+,61+,62-,63+,64+,65+,66-,67+,68-,69-,71-/m0/s1	1518.76960	(2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	GM1-d18:1/16:0	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC		chebi:36543		formula	C71H127N3O31;	;lipid_maps_instance	LMSP0601AP10
chebi:130238				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		InChI=1S/C31H38N4O5/c1-21-17-35(22(2)20-36)30(37)16-25-15-26(33-31(38)24-11-13-32-14-12-24)7-10-28(25)40-29(21)19-34(3)18-23-5-8-27(39-4)9-6-23/h5-15,21-22,29,36H,16-20H2,1-4H3,(H,33,38)/t21-,22-,29+/m0/s1	C31H38N4O5	546.658	AGTOXIQHWXFKCO-IHMCZWCLSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO		chebi:25529		lincs	LSM-41787;	;formula	C31H38N4O5
chebi:86612				dihydroferulic acid		Dihydroconiferylic acid	C=1(C=C(C(=CC1)O)OC)CCC(=O)O	BOLQJTPHPSDZHR-UHFFFAOYSA-N	InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)	3-(4-Hydroxy-3-methoxyphenyl)propionic acid	196.200	C10H12O4	3-(4-hydroxy-3-methoxyphenyl)propanoic acid		chebi:25235	chebi:25384		agr	IND601125916;	;formula	C10H12O4;	;cas	1135-23-5;	;pmid	23982107	25644343	25261518	17469871	27102241	21676405	27689343	26899568	26471074	11693915	19157126	23904092	11368919	25809126	24949277	24947504;	;knapsack	C00040946;	;reaxys	2110370
chebi:79780				4,4'-(2-Methylpropylidene)bisphenol		InChI=1S/C16H18O2/c1-11(2)16(12-3-7-14(17)8-4-12)13-5-9-15(18)10-6-13/h3-11,16-18H,1-2H3	C16H18O2	242.31290	4,4'-Isobutylidenediphenol	CC(C)C(c1ccc(O)cc1)c1ccc(O)cc1	ZGZVGZCIFZBNCN-UHFFFAOYSA-N				kegg	C15278;	;formula	C16H18O2
chebi:4743				ecgonine		InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1	PHMBVCPLDPDESM-FKSUSPILSA-N	[1R*-(Exo,exo)]-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid	[H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(O)=O)N2C	1-Ecgonine	3beta-hydroxy-2beta-tropanecarboxylic acid	3beta-hydroxy-1alphaH,5alphaH-tropane-2beta-carboxylic acid	C9H15NO3	(-)-Ecgonine	(1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid	185.22030	Ecgonine		chebi:49302		wikipedia	Ecgonine;	;kegg	C10858;	;formula	C9H15NO3;	;cas	481-37-8;	;drugbank	DB01525;	;pmid	22018173	20077067	11469854;	;knapsack	C00002291;	;reaxys	83293
chebi:101788				(2R,3R,4S)-2-cyano-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propan-2-yl-1-azetidinecarboxamide		C21H22FN3O2	InChI=1S/C21H22FN3O2/c1-13(2)24-21(27)25-18(11-23)20(19(25)12-26)16-5-3-14(4-6-16)15-7-9-17(22)10-8-15/h3-10,13,18-20,26H,12H2,1-2H3,(H,24,27)/t18-,19+,20+/m0/s1	CC(C)NC(=O)N1[C@@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CC=C(C=C3)F)CO	367.417	GQNJFXBZXQABNJ-XUVXKRRUSA-N				lincs	LSM-13150;	;formula	C21H22FN3O2
chebi:28437		chebi:962	chebi:19407		2-(2-aminoethyl)indole		160.216	2-(2-aminoethyl)indole	NCCc1cc2ccccc2[nH]1	C10H12N2	2-(2-Aminoethyl)indole	WRAUXDQDRDJTKM-UHFFFAOYSA-N	InChI=1S/C10H12N2/c11-6-5-9-7-8-3-1-2-4-10(8)12-9/h1-4,7,12H,5-6,11H2				cas	496-42-4;	;kegg	C02548;	;formula	C10H12N2
chebi:103849				1-(4-methylphenyl)-2-[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone		C24H27N2O	CC1=CC=C(C=C1)C2=C[N+](=C3N2CCCCC3)CC(=O)C4=CC=C(C=C4)C	IFHMUNAIFQSUDX-UHFFFAOYSA-N	InChI=1S/C24H27N2O/c1-18-7-11-20(12-8-18)22-16-25(24-6-4-3-5-15-26(22)24)17-23(27)21-13-9-19(2)10-14-21/h7-14,16H,3-6,15,17H2,1-2H3/q+1	359.485		chebi:76224		lincs	LSM-15199;	;formula	C24H27N2O
chebi:32212				tetrangulol		InChI=1S/C19H12O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-8,20-21H,1H3	Tetrangulol	C19H12O4	1,8-Dihydroxy-3-methylbenz(a)anthracene-7,12-dione	1,8-dihydroxy-3-methyltetraphene-7,12-dione	Cc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3ccc2c1	1,8-dihydroxy-3-methylbenzo[a]anthracene-7,12-dione	NFUYRESOTVGLRL-UHFFFAOYSA-N	304.29618		chebi:25830		cas	7414-92-8;	;beilstein	2157415;	;kegg	C12397;	;pmid	21188999;	;formula	C19H12O4
chebi:72955				N-decanoylsphingosine		N-decanoylceramide	453.74120	N-(decanoyl)sphing-4-enine	N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]decanamide	Cer(d18:1/10:0)	C28H55NO3	InChI=1S/C28H55NO3/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-23-27(31)26(25-30)29-28(32)24-22-20-17-10-8-6-4-2/h21,23,26-27,30-31H,3-20,22,24-25H2,1-2H3,(H,29,32)/b23-21+/t26-,27+/m0/s1	FDWVAQFAMZLCAX-NBNLIBPQSA-N	N-decanoylsphing-4-enine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCC		chebi:52639		reaxys	10131395;	;formula	C28H55NO3
chebi:94049				3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thio]propanoic acid ethyl ester		250.365	DFJAVYMZVVHEDE-UHFFFAOYSA-N	CCOC(=O)CCSC1=NNC(=S)S1	InChI=1S/C7H10N2O2S3/c1-2-11-5(10)3-4-13-7-9-8-6(12)14-7/h2-4H2,1H3,(H,8,12)	C7H10N2O2S3		chebi:35683		lincs	LSM-4648;	;formula	C7H10N2O2S3
chebi:37824				3-chloro-p-toluidine		InChI=1S/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3	RQKFYFNZSHWXAW-UHFFFAOYSA-N	1-Amino-3-chloro-4-methylbenzene	Cc1ccc(N)cc1Cl	141.59786	3-Chloro-4-methylphenylamine	3-chloro-4-methylaniline	C7H8ClN	2-Chloro-4-aminotoluene	3-Chloro-4-methylbenzenamine				beilstein	636511;	;cas	95-74-9;	;formula	C7H8ClN
chebi:115720				N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-thiazolyl]-4-chlorobenzamide		CC1=C(SC(=N1)NC(=O)C2=CC=C(C=C2)Cl)CC3=CC4=C(C=C3)OCO4	C19H15ClN2O3S	386.854	WOLZFGWIQVCIDK-UHFFFAOYSA-N	InChI=1S/C19H15ClN2O3S/c1-11-17(9-12-2-7-15-16(8-12)25-10-24-15)26-19(21-11)22-18(23)13-3-5-14(20)6-4-13/h2-8H,9-10H2,1H3,(H,21,22,23)				lincs	LSM-27177;	;formula	C19H15ClN2O3S
chebi:124495				1-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea		552.706	InChI=1S/C31H44N4O5/c1-21-17-35(22(2)20-36)30(37)27-16-25(33-31(38)32-24-10-13-26(39-4)14-11-24)12-15-28(27)40-29(21)19-34(3)18-23-8-6-5-7-9-23/h10-16,21-23,29,36H,5-9,17-20H2,1-4H3,(H2,32,33,38)/t21-,22+,29-/m0/s1	C31H44N4O5	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	HDRLPDDVBLCGRV-KERYWQKISA-N				lincs	LSM-35937;	;formula	C31H44N4O5
chebi:4639				diphenoxylate		C30H32N2O2	ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate	452.58730	CCOC(=O)C1(CCN(CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1	diphenoxylatum	HYPPXZBJBPSRLK-UHFFFAOYSA-N	InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3	2,2-diphenyl-4-(4-carbethoxy-4-phenylpiperidino)butyronitrile	ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-4-piperidinecarboxylate	ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotate	diphenoxylate	4-ethoxycarbonyl-alpha,alpha,4-triphenyl-1-piperidinebutyronitrile	difenoxilato	1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-isonipecotic acid ethyl ester		chebi:18379	chebi:32876	chebi:48630	chebi:23990		wikipedia	Diphenoxylate;	;beilstein	503374;	;lincs	LSM-5534;	;kegg	D07861	C07872;	;hmdb	HMDB15213;	;formula	C30H32N2O2;	;drugbank	DB01081;	;cas	915-30-0;	;patent	US2898340;	;reaxys	503374
chebi:65299				phosphatidylcholine 30:4		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	GPCho(30:4)	PC(30:4)	phosphatidylcholine(30:4)	PC 30:4	C38H68NO8P		chebi:57643		formula	C38H68NO8P
chebi:126242				[(3aR,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-oxanyl)methanone		InChI=1S/C25H29FN2O3/c1-27-22-6-5-18(17-3-2-4-19(26)13-17)14-21(22)24-20(23(27)15-29)7-10-28(24)25(30)16-8-11-31-12-9-16/h2-6,13-14,16,20,23-24,29H,7-12,15H2,1H3/t20-,23-,24-/m0/s1	424.509	CQFOTEJANFUFPP-OYDLWJJNSA-N	CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC(=CC=C4)F)C(=O)C5CCOCC5)CO	C25H29FN2O3				lincs	LSM-37808;	;formula	C25H29FN2O3
chebi:57505				N-benzoyl-D-argininium-4-nitroanilide(1+)		N-benzoyl-D-argininium-4-nitroanilide cation	NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(cc1)[N+]([O-])=O	RKDYKIHMFYAPMZ-MRXNPFEDSA-O	C19H23N6O4	InChI=1S/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/p+1/t16-/m1/s1	amino({(4R)-4-(benzoylamino)-5-[(4-nitrophenyl)amino]-5-oxopentyl}amino)methaniminium	399.42370		chebi:60251		formula	C19H23N6O4
chebi:99601				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		C30H34N6O4S	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CN=CN=C5	InChI=1S/C30H34N6O4S/c1-19-14-36(15-21-12-31-18-32-13-21)20(2)17-40-25-10-9-22(11-23(25)30(38)35(3)16-26(19)39-4)33-28(37)29-34-24-7-5-6-8-27(24)41-29/h5-13,18-20,26H,14-17H2,1-4H3,(H,33,37)/t19-,20-,26-/m1/s1	574.696	AMMFZKQUXZGGMQ-XMERXJNXSA-N		chebi:24995		lincs	LSM-10980;	;formula	C30H34N6O4S
chebi:44503				[(3R,4R)-4-hydroxypyrrolidin-3-yl]methyl dihydrogen phosphate		DZBMWXHITVAZTC-UHNVWZDZSA-N	InChI=1S/C5H12NO5P/c7-5-2-6-1-4(5)3-11-12(8,9)10/h4-7H,1-3H2,(H2,8,9,10)/t4-,5+/m1/s1	[(3R,4R)-4-hydroxypyrrolidin-3-yl]methyl dihydrogen phosphate	C5H12NO5P	[H]O[C@@]1([H])C([H])([H])N([H])C([H])([H])[C@]1([H])C([H])([H])OP(=O)(O[H])O[H]	197.12628	PHOSPHORIC ACID MONO-(4-HYDROXY-PYRROLIDIN-3-YLMETHYL) ESTER				pdbechem	NRI;	;formula	C5H12NO5P
chebi:126880				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide		VCZWBEHYTKZVKP-PZVOEZMOSA-N	573.488	COC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)NCC4=CC(=C(C=C4)Cl)Cl)O	C25H30Cl2N2O7S	InChI=1S/C25H30Cl2N2O7S/c1-34-18-3-6-20(7-4-18)37(32,33)29-13-17(30)14-35-15-24-23(29)9-5-19(36-24)11-25(31)28-12-16-2-8-21(26)22(27)10-16/h2-4,6-8,10,17,19,23-24,30H,5,9,11-15H2,1H3,(H,28,31)/t17-,19+,23-,24+/m0/s1		chebi:35358		lincs	LSM-38443;	;formula	C25H30Cl2N2O7S
chebi:127313				LSM-38872		CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CCC(F)(F)F	382.464	InChI=1S/C21H29F3N2O/c1-2-5-16-6-8-17(9-7-16)20-18-14-25(13-10-21(22,23)24)11-3-4-12-26(18)19(20)15-27/h2,5-9,18-20,27H,3-4,10-15H2,1H3/t18-,19+,20-/m1/s1	UEHQGHXOOPUZGH-HSALFYBXSA-N	C21H29F3N2O				lincs	LSM-38872;	;formula	C21H29F3N2O
chebi:94497				N'-(5-isoquinolinylmethyl)ethane-1,2-diamine		201.268	C1=CC2=C(C=CN=C2)C(=C1)CNCCN	C12H15N3	YVVIHNCTCNPFJM-UHFFFAOYSA-N	InChI=1S/C12H15N3/c13-5-7-15-9-11-3-1-2-10-8-14-6-4-12(10)11/h1-4,6,8,15H,5,7,9,13H2				lincs	LSM-5271;	;formula	C12H15N3
chebi:129592				[(3aR,4S,9bS)-8-bromo-5-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		WZXLZJWWSUUIOX-BIMULSAOSA-N	C13H17BrN2O	297.191	InChI=1S/C13H17BrN2O/c1-16-11-3-2-8(14)6-10(11)13-9(4-5-15-13)12(16)7-17/h2-3,6,9,12-13,15,17H,4-5,7H2,1H3/t9-,12+,13-/m0/s1	CN1[C@@H]([C@@H]2CCN[C@@H]2C3=C1C=CC(=C3)Br)CO				lincs	LSM-41143;	;formula	C13H17BrN2O
chebi:75621				procyanidin B5		Procyanidin dimer B5	Epicatechin(4b->6)epicatechin	(2R,2'R,3R,3'R,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3',5,5',7,7'-hexol	GMISZFQPFDAPGI-CVJZBMGUSA-N	Proanthocyanidin B5	Epicatechin-(4beta->6)-epicatechin	InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29-,30-/m1/s1	Procyanidol B5	C30H26O12	EC-(4b,6)-EC	578.52020	O[C@@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@@H]1[C@@H](O)[C@H](Oc3cc(O)cc(O)c13)c1ccc(O)c(O)c1)c2O				wikipedia	Procyanidin_B5;	;kegg	C17640;	;hmdb	HMDB38366;	;formula	C30H26O12;	;cas	12798-57-1;	;reaxys	3586528
chebi:94574				nitric acid [(3S,3aR,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ester		C1[C@H]([C@@H]2[C@@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-]	236.137	InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6+	C6H8N2O8	MOYKHGMNXAOIAT-FBXFSONDSA-N				lincs	LSM-5454;	;formula	C6H8N2O8
chebi:64539				phosphatidylcholine O-38:7		789.56724	PC(O-38:7)	GPCho(O-38:7)	phosphatidylcholine(O-38:7)	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	PC O-38:7	C46H80NO7P		chebi:68489		pmid	19347970;	;formula	C46H80NO7P
chebi:103666				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		ZCWFLIQXFDCFQH-GSDPCRBASA-N	C34H45N5O5	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	603.753	InChI=1S/C34H45N5O5/c1-24-20-39(25(2)23-40)34(42)30-19-29(37-33(41)28-12-16-36-17-13-28)8-9-31(30)44-26(3)7-5-6-18-43-32(24)22-38(4)21-27-10-14-35-15-11-27/h8-17,19,24-26,32,40H,5-7,18,20-23H2,1-4H3,(H,37,41)/t24-,25+,26+,32-/m0/s1		chebi:24995		lincs	LSM-15010;	;formula	C34H45N5O5
chebi:17708		chebi:11182	chebi:555	chebi:18952		1,6-dihydroxycyclohexa-2,4-dienecarboxylate		1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate	1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate	OC1C=CC=CC1(O)C([O-])=O	PUCYIVFXTPWJDD-UHFFFAOYSA-M	C7H7O4	InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1	1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylate	155.12808		chebi:23466		cas	60463-06-1;	;kegg	C04634;	;formula	C7H7O4
chebi:125900				(1S)-1-(hydroxymethyl)-7-methoxy-2-(1-oxobutyl)-N-propan-2-yl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		C23H32N4O4	CCCC(=O)N1CC2(CN(C2)C(=O)NC(C)C)C3=C([C@H]1CO)NC4=C3C=CC(=C4)OC	428.525	InChI=1S/C23H32N4O4/c1-5-6-19(29)27-13-23(11-26(12-23)22(30)24-14(2)3)20-16-8-7-15(31-4)9-17(16)25-21(20)18(27)10-28/h7-9,14,18,25,28H,5-6,10-13H2,1-4H3,(H,24,30)/t18-/m1/s1	QJIONCXBIFUOGD-GOSISDBHSA-N				lincs	LSM-37467;	;formula	C23H32N4O4
chebi:98538				N-[(1R,3R,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C1CN(CC2=CC=CC=C21)C(=O)C[C@H]3C[C@@H]4[C@H]([C@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)C6=CC7=C(C=C6)OCO7	C31H30N2O7	DMKXNQOLMYQXCN-HHMXAWFKSA-N	542.580	InChI=1S/C31H30N2O7/c34-16-28-30-24(13-22(39-28)14-29(35)33-10-9-18-3-1-2-4-20(18)15-33)23-12-21(6-8-25(23)40-30)32-31(36)19-5-7-26-27(11-19)38-17-37-26/h1-8,11-12,22,24,28,30,34H,9-10,13-17H2,(H,32,36)/t22-,24+,28-,30-/m1/s1				lincs	LSM-9917;	;formula	C31H30N2O7
chebi:94607				N,N-diethyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine		InChI=1S/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3	C14H19N3O	CCN(CC)CCC1=NC(=NO1)C2=CC=CC=C2	245.321	IDCHQQSVJAAUQQ-UHFFFAOYSA-N				lincs	LSM-5538;	;formula	C14H19N3O
chebi:68689				5-phospho-alpha-D-ribose cyclic-1,2-phosphate		PRcP	5-O-phosphono-alpha-D-ribofuranose 1,2-(hydrogen phosphate)	OXGUIUWFXGIWNM-TXICZTDVSA-N	alpha-D-ribose 1,2-cyclic phosphate 5-phosphate	292.07440	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@@H]2OP(O)(=O)O[C@H]12	InChI=1S/C5H10O10P2/c6-3-2(1-12-16(7,8)9)13-5-4(3)14-17(10,11)15-5/h2-6H,1H2,(H,10,11)(H2,7,8,9)/t2-,3-,4-,5-/m1/s1	C5H10O10P2				reaxys	37426;	;metacyc	CPD0-2463;	;formula	C5H10O10P2;	;pmid	22089136
chebi:70931				N-pentacosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		C47H95N2O6P	RQCDMLAWAZUOPO-GYFRLOJISA-N	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	815.24080	InChI=1S/C47H95N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31-34-37-40-47(51)48-45(43-55-56(52,53)54-42-41-49(4,5)6)46(50)39-36-33-30-27-25-26-29-32-35-38-44(2)3/h36,39,44-46,50H,7-35,37-38,40-43H2,1-6H3,(H-,48,51,52,53)/b39-36+/t45-,46+/m0/s1	15-methyl-N-pentacosanoylhexadecasphing-4-enine-1-phosphocholine		chebi:70775		formula	C47H95N2O6P
chebi:123445				4-[3-[(2-anilino-4-oxo-5-thiazolylidene)methyl]-2,5-dimethyl-1-pyrrolyl]benzenesulfonamide		C22H20N4O3S2	452.552	CC1=CC(=C(N1C2=CC=C(C=C2)S(=O)(=O)N)C)C=C3C(=O)N=C(S3)NC4=CC=CC=C4	ODRSSOQWOHNABY-UHFFFAOYSA-N	InChI=1S/C22H20N4O3S2/c1-14-12-16(15(2)26(14)18-8-10-19(11-9-18)31(23,28)29)13-20-21(27)25-22(30-20)24-17-6-4-3-5-7-17/h3-13H,1-2H3,(H2,23,28,29)(H,24,25,27)				lincs	LSM-34887;	;formula	C22H20N4O3S2
chebi:67455				interiotherin C		2-Butenoic acid, 2-methyl-, (5R,6S,7R,8R,13aS)-8-(acetyloxy)-5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-ylester, (2Z)-	COc1cc2[C@H](OC(=O)C(\\C)=C/C)[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC	HIGLJZHMTBHEQS-HWZXAUMYSA-N	556.60080	C30H36O10	(5R,6S,7R,8R)-8-(acetyloxy)-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl (2Z)-2-methylbut-2-enoate	InChI=1S/C30H36O10/c1-10-14(2)30(32)40-25-16(4)15(3)24(39-17(5)31)19-12-21-27(38-13-37-21)29(36-9)23(19)22-18(25)11-20(33-6)26(34-7)28(22)35-8/h10-12,15-16,24-25H,13H2,1-9H3/b14-10-/t15-,16+,24-,25-/m1/s1		chebi:35618	chebi:35748	chebi:47622		cas	460090-65-7;	;pmid	19023792	17135051	21381710;	;formula	C30H36O10;	;reaxys	9306694
chebi:92172				2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)-1,3-benzothiazole		C14H12N2S2	272.391	InChI=1S/C14H12N2S2/c1-2-4-12-11(3-1)16-14(18-12)10-8-17-13-7-15-6-5-9(10)13/h1-4,8,15H,5-7H2	RQZMMGGDXZSKFJ-UHFFFAOYSA-N	C1CNCC2=C1C(=CS2)C3=NC4=CC=CC=C4S3				lincs	LSM-2203;	;formula	C14H12N2S2
chebi:101891				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		InChI=1S/C30H37N5O4/c1-21-18-35(15-12-23-8-6-5-7-9-23)22(2)20-39-27-16-24(33-29(36)26-17-31-13-14-32-26)10-11-25(27)30(37)34(3)19-28(21)38-4/h5-11,13-14,16-17,21-22,28H,12,15,18-20H2,1-4H3,(H,33,36)/t21-,22+,28-/m0/s1	531.647	C30H37N5O4	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4	BQPYXUUVDOUQTE-TYPXCFOJSA-N		chebi:24995		lincs	LSM-13252;	;formula	C30H37N5O4
chebi:35119				manganic acid		manganic(VI) acid	[MnO2(OH)2]	120.95153	Mangansaeure	[H]O[Mn](=O)(=O)O[H]	H2MnO4	CVMIVKAWUQZOBP-UHFFFAOYSA-L	tetraoxomanganic(2-) acid	manganic acid	InChI=1S/Mn.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2	dihydrogen(tetraoxidomanganate)	dihydroxidodioxidomanganese				gmelin	277885;	;formula	H2MnO4
chebi:80033				syringolin A		493.59640	InChI=1S/C24H39N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h7,9-11,13-17,19-20H,8,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/b9-7+,11-10+/t16-,17+,19+,20+/m1/s1	CC(C)[C@H](NC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1\\C=C\\CCNC(=O)\\C=C\\[C@@H](NC1=O)C(C)C)C(O)=O	(2S)-2-({[(2S)-1-{[(3E,5S,8S,9E)-5-isopropyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamoyl}amino)-3-methylbutanoic acid	RUWSLQOIGKYPEZ-YPXRAQKDSA-N	C24H39N5O6		chebi:82671	chebi:24613	chebi:25384		pdbechem	SRG;	;kegg	C15701;	;knapsack	C00029068;	;pmid	17109642	20597471	19863801	19746508	24727275	19968303	24668894	20426399	20831408	18401409	21045122;	;formula	C24H39N5O6
chebi:105597				N-(4-methyl-2-thiazolyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide		CC1=CSC(=N1)NC(=O)CCN2C3=CC=CC=C3SC2=O	C14H13N3O2S2	319.405	LDVRMIBHMMUCJM-UHFFFAOYSA-N	InChI=1S/C14H13N3O2S2/c1-9-8-20-13(15-9)16-12(18)6-7-17-10-4-2-3-5-11(10)21-14(17)19/h2-5,8H,6-7H2,1H3,(H,15,16,18)				lincs	LSM-16960;	;formula	C14H13N3O2S2
chebi:110577				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		468.546	C25H32N4O5	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CN=CC=C3	InChI=1S/C25H32N4O5/c1-16-13-29(24(31)19-7-6-10-26-12-19)17(2)15-34-22-11-20(27-18(3)30)8-9-21(22)25(32)28(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23-/m0/s1	GCQIYZLQWHNMPN-MFEFFIJZSA-N		chebi:24995		lincs	LSM-22022;	;formula	C25H32N4O5
chebi:59970				1-butylpyrraline		181.23160	C10H15NO2	InChI=1S/C10H15NO2/c1-2-3-6-11-9(7-12)4-5-10(11)8-13/h4-5,7,13H,2-3,6,8H2,1H3	N-butyl-2-formyl-5-hydroxymethyl-pyrrole	CCCCn1c(CO)ccc1C=O	1-butyl-5-hydroxymethyl-pyrrole-2-carbaldehyde	N-butylpyrraline	1-Butyl-5-hydroxymethylpyrrol-2-aldehyd	1-Butyl-5-(hydroxymethyl)pyrrol-2-aldehyd	1-butyl-5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde	butyl pyrraline	FNDGDKSOMNMMLY-UHFFFAOYSA-N		chebi:131546		beilstein	1527772;	;pmid	11982429	1556177	2917974	12848520;	;formula	C10H15NO2;	;reaxys	1527772
chebi:64566				lysophosphatidylcholine 18:1		LPC 18:1	521.348145	octadecenoyl-sn-glycero-3-phosphocholine	LPC(18:1)	lysophosphatidylcholine(18:1)	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	LysoPC(18:1)	C26H52NO7P	PC 18:1_0.0		chebi:60479		pmid	22770225	19347970;	;formula	C26H52NO7P
chebi:116969				N-[5-[2-(2-methoxyanilino)-4-thiazolyl]-4-methyl-2-thiazolyl]heptanamide		430.590	C21H26N4O2S2	MABMFNDGXMALMG-UHFFFAOYSA-N	CCCCCCC(=O)NC1=NC(=C(S1)C2=CSC(=N2)NC3=CC=CC=C3OC)C	InChI=1S/C21H26N4O2S2/c1-4-5-6-7-12-18(26)25-21-22-14(2)19(29-21)16-13-28-20(24-16)23-15-10-8-9-11-17(15)27-3/h8-11,13H,4-7,12H2,1-3H3,(H,23,24)(H,22,25,26)		chebi:51683		lincs	LSM-28417;	;formula	C21H26N4O2S2
chebi:72031				N-(2-hydroxyoctacosanoyl)-4-hydroxyicosasphinganine		PHC-C 20:0/28:0	Cer(t20:0/28:0(2OH))	N-(2-hydroxyoctacosanoyl)icosaphytosphingosine	CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC	InChI=1S/C48H97NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-46(52)48(54)49-44(43-50)47(53)45(51)41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h44-47,50-53H,3-43H2,1-2H3,(H,49,54)/t44-,45+,46?,47-/m0/s1	SWBOTIBYTPGAGM-NSGMLZANSA-N	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]octacosanamide	N-(2-hydroxyoctacosanoyl)-4-hydroxyeicosasphinganine	768.28750	C48H97NO5		chebi:71985		formula	C48H97NO5
chebi:52445				tetracyanoquinodimethane		TCNQ	7,7,8,8-Tetracyano-1,4-quinodimethan	204.18700	2,5-Cyclohexadiene-delta1,alpha:4,alpha'-dimalononitrile	2,5-Cyclohexadiene-1,4-diylidenedimalononitrile	InChI=1S/C12H4N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4H	7,7,8,8-Tetracyano-p-quinodimethane	PCCVSPMFGIFTHU-UHFFFAOYSA-N	N#CC(C#N)=c1ccc(cc1)=C(C#N)C#N	7,7',8,8'-Tetracyanoquinodimethane	C12H4N4	Tetracyano-p-quinodimethane	2,5-Cyclohexadiene-delta(sup1alpha:4alpha)dimalononitrile	2,2'-cyclohexa-2,5-diene-1,4-diylidenedipropanedinitrile	7,7,8,8-Tetracyanoquinodimethane	2,5-Cyclohexadiene-1,4-diylidene-alpha,alpha'-dimalononitrile		chebi:18379		wikipedia	tetracyanoquinodimethane;	;cas	1518-16-7;	;formula	C12H4N4;	;beilstein	611604;	;pmid	18960214	24328081;	;reaxys	611604
chebi:100389				(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(1-cyclopentenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC(=CC=C3)C4=CCCC4)C(=O)NCCOC	RKRNHXQJFJMDQI-GPJMPKJXSA-N	InChI=1S/C28H37N3O4S/c1-28(2,3)36(34)31-18-22-17-23(27(33)29-13-15-35-4)30-26(25(22)24(31)12-14-32)21-11-7-10-20(16-21)19-8-5-6-9-19/h7-8,10-11,16-17,24,32H,5-6,9,12-15,18H2,1-4H3,(H,29,33)/t24-,36-/m1/s1	C28H37N3O4S	511.678				lincs	LSM-11764;	;formula	C28H37N3O4S
chebi:73453				methoctramine(4+)		methoctraminium(4+)	586.93480	C36H66N4O2	methoctramine tetracation	N,N'-bis{6-[(2-methoxybenzyl)azaniumyl]hexyl}octane-1,8-diaminium	RPMBYDYUVKEZJA-UHFFFAOYSA-R	InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3/p+4	COc1ccccc1C[NH2+]CCCCCC[NH2+]CCCCCCCC[NH2+]CCCCCC[NH2+]Cc1ccccc1OC				formula	C36H66N4O2
chebi:82604				zofenoprilat(1-)		zofenoprilat anion	324.43900	C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C([O-])=O)Sc1ccccc1	C15H18NO3S2	(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carboxylate	InChI=1S/C15H19NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19)/p-1/t10-,12+,13+/m1/s1	UQWLOWFDKAFKAP-WXHSDQCUSA-M		chebi:35757		formula	C15H18NO3S2
chebi:130569				(2S)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C28H37N3O6S/c1-20-15-31(21(2)18-32)38(33,34)28-11-9-22(7-6-12-29(3)4)13-26(28)37-27(20)17-30(5)16-23-8-10-24-25(14-23)36-19-35-24/h8-11,13-14,20-21,27,32H,12,15-19H2,1-5H3/t20-,21-,27-/m0/s1	C28H37N3O6S	543.677	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	OJORFHMACFRWQB-IZVMNLJQSA-N				lincs	LSM-42118;	;formula	C28H37N3O6S
chebi:125686				3-(2-chloro-7-hydroxy-10-phenothiazinyl)propyl-trimethylammonium		FKZGNJDEHYUJGJ-UHFFFAOYSA-O	InChI=1S/C18H21ClN2OS/c1-21(2,3)10-4-9-20-15-7-6-14(22)12-18(15)23-17-8-5-13(19)11-16(17)20/h5-8,11-12H,4,9-10H2,1-3H3/p+1	C18H22ClN2OS	C[N+](C)(C)CCCN1C2=C(C=C(C=C2)O)SC3=C1C=C(C=C3)Cl	349.900				lincs	LSM-37255;	;formula	C18H22ClN2OS
chebi:101082				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	C27H39N3O6	XIMMKRXXDKAOMK-RXDHMRHRSA-N	InChI=1S/C27H39N3O6/c31-17-24-26-22(15-20(35-24)16-25(32)28-8-11-30-9-2-1-3-10-30)21-14-19(4-5-23(21)36-26)29-27(33)18-6-12-34-13-7-18/h4-5,14,18,20,22,24,26,31H,1-3,6-13,15-17H2,(H,28,32)(H,29,33)/t20-,22+,24+,26-/m0/s1	501.616				lincs	LSM-12454;	;formula	C27H39N3O6
chebi:74595				(14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-CoA		InChI=1S/C53H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,39-40,42,46-48,52,64-65H,4,7,10,13,16,19,22-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t42-,46-,47-,48+,52-/m1/s1	AZGXVSZAGKTMIU-RRVBCPTNSA-N	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1232.25600	(14Z,17Z,20Z,23Z,26Z,29Z)-3-ketodotriacontahexaenoyl-CoA	(14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-coenzyme A	3-oxo-C32:6(omega-3)-CoA	(14Z,17Z,20Z,23Z,26Z,29Z)-3-ketodotriacontahexaenoyl-coenzyme A	C53H84N7O18P3S	3-oxo-all-cis-(omega-3)-dotriacontahexaenoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriconta-14,17,20,23,26,29-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}		chebi:15489	chebi:61910	chebi:51006		formula	C53H84N7O18P3S
chebi:119850				2-chlorobenzoic acid [[amino-[2-methyl-5-(trifluoromethyl)-4-oxazolyl]methylidene]amino] ester		XSISUOFEWZODMR-UHFFFAOYSA-N	C13H9ClF3N3O3	InChI=1S/C13H9ClF3N3O3/c1-6-19-9(10(22-6)13(15,16)17)11(18)20-23-12(21)7-4-2-3-5-8(7)14/h2-5H,1H3,(H2,18,20)	347.678	CC1=NC(=C(O1)C(F)(F)F)C(=NOC(=O)C2=CC=CC=C2Cl)N				lincs	LSM-31294;	;formula	C13H9ClF3N3O3
chebi:74835				9-aminoacridine(1+)		5-aminoacridine(1+)	aminoacridine(1+)	9-aminoacridinium	aminacrine(1+)	195.23980	InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)/p+1	aminacrin(1+)	Nc1c2ccccc2[nH+]c2ccccc12	9AA(1+)	XJGFWWJLMVZSIG-UHFFFAOYSA-O	C13H11N2				formula	C13H11N2
chebi:70023				sophoraflavanone A		InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-21(28)24-22(29)14-23(30-25(19)24)17-8-10-18(26)11-9-17/h5,7-11,13,23,26-28H,4,6,12,14H2,1-3H3/b16-7+/t23-/m0/s1	8-geranylnaringenin	GOAUTULGLLBZSR-YLLUOSTHSA-N	(2S)-8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	C25H28O5	CC(C)=CCC\\C(C)=C\\Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1	408.48680		chebi:38739		lipid_maps_instance	LMPK12140286;	;pmid	19653666	22738984	11429999	21275386;	;formula	C25H28O5;	;reaxys	5641290
chebi:121024				5-[1-[(4-fluorophenyl)methyl]-3-pyrazolyl]-2-phenylthiazole		ZORHVSCAWODFPX-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=NC=C(S2)C3=NN(C=C3)CC4=CC=C(C=C4)F	C19H14FN3S	InChI=1S/C19H14FN3S/c20-16-8-6-14(7-9-16)13-23-11-10-17(22-23)18-12-21-19(24-18)15-4-2-1-3-5-15/h1-12H,13H2	335.400				lincs	LSM-32467;	;formula	C19H14FN3S
chebi:92406				5-[[2-(trifluoromethyl)anilino]methyl]-8-quinolinol		C17H13F3N2O	C1=CC=C(C(=C1)C(F)(F)F)NCC2=C3C=CC=NC3=C(C=C2)O	318.294	InChI=1S/C17H13F3N2O/c18-17(19,20)13-5-1-2-6-14(13)22-10-11-7-8-15(23)16-12(11)4-3-9-21-16/h1-9,22-23H,10H2	ULCSYECIFXKRHF-UHFFFAOYSA-N				lincs	LSM-2504;	;formula	C17H13F3N2O
chebi:128224				[(1R)-1'-[(2-fluorophenyl)methyl]-7-methoxy-9-methyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		C23H26FN3O2	InChI=1S/C23H26FN3O2/c1-26-20-9-16(29-2)7-8-17(20)21-22(26)19(11-28)25-12-23(21)13-27(14-23)10-15-5-3-4-6-18(15)24/h3-9,19,25,28H,10-14H2,1-2H3/t19-/m0/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CN(C4)CC5=CC=CC=C5F)CO	LTQJZRUSRGGTNM-IBGZPJMESA-N	395.471				lincs	LSM-39779;	;formula	C23H26FN3O2
chebi:69540				(2S,3S,4R,9E)-1,3,4-trihydroxyl-2-[(2'R)-2'-hydroxytetracosanoylamino]-9-octadecene		InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h25,27,38-41,44-47H,3-24,26,28-37H2,1-2H3,(H,43,48)/b27-25+/t38-,39+,40+,41-/m0/s1	NDAGVZHFRAVTBZ-VYECVMTFSA-N	C42H83NO5	CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCC\\C=C\\CCCCCCCC	682.11210		chebi:31998		pmid	21973054;	;formula	C42H83NO5
chebi:85869				triacylglycerol 46:1		777.2512	C49H92O6	triacylglycerol (46:1)	TAG(46:1)	[*]C(=O)OCC(COC([*])=O)OC([*])=O	TG(46:1)		chebi:17855		formula	C49H92O6
chebi:36060				octa-2,4,7-trienoate				chebi:25653		
chebi:86576				acetoveratrone		IQZLUWLMQNGTIW-UHFFFAOYSA-N	1-(3,4-dimethoxyphenyl)ethan-1-one	3,4-dimethoxyphenylacetal	180.20050	3',4'-dimethoxyacetophenone	InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3	C10H12O3	COc1ccc(cc1OC)C(C)=O	3,4-dimethoxyphenyl methyl ketone		chebi:22187	chebi:51681		cas	1131-62-0;	;reaxys	781213;	;formula	C10H12O3;	;pmid	5271595
chebi:93370				9-acetyloxy-8,10-dichloro-3-methoxy-1,7-dimethyl-6-oxo-2-benzo[b][1,4]benzodioxepincarboxylic acid methyl ester		RDBVNNMYIBVCEP-UHFFFAOYSA-N	C20H16Cl2O8	InChI=1S/C20H16Cl2O8/c1-7-13-17(15(22)18(14(7)21)28-9(3)23)30-16-8(2)12(19(24)27-5)10(26-4)6-11(16)29-20(13)25/h6H,1-5H3	CC1=C2C(=C(C(=C1Cl)OC(=O)C)Cl)OC3=C(C(=C(C=C3OC2=O)OC)C(=O)OC)C	455.243				lincs	LSM-3750;	;formula	C20H16Cl2O8
chebi:78738				2,4,5-trimethylthiazole		2,4,5-trimethyl-1,3-thiazole	C6H9NS	BAMPVSWRQZNDQC-UHFFFAOYSA-N	trimethylthiazole	InChI=1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3	127.20700	Cc1nc(C)c(C)s1				cas	13623-11-5;	;hmdb	HMDB33155;	;pmid	11287957	10978280	10749212	21536621	10563879	15530424;	;formula	C6H9NS;	;reaxys	107148
chebi:15185				tRNA(Pyl)		pyrrolysine tRNA		chebi:17843		
chebi:60995				Ac-Cha-Gpg-Tic-Nle-NMeBn		771.00300	CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N(C)Cc1ccccc1	InChI=1S/C43H62N8O5/c1-4-5-20-35(41(55)49(3)27-31-16-10-7-11-17-31)47-40(54)37-26-33-18-12-13-19-34(33)28-51(37)42(56)38(32-21-23-50(24-22-32)43(44)45)48-39(53)36(46-29(2)52)25-30-14-8-6-9-15-30/h7,10-13,16-19,30,32,35-38H,4-6,8-9,14-15,20-28H2,1-3H3,(H3,44,45)(H,46,52)(H,47,54)(H,48,53)/t35-,36-,37-,38-/m0/s1	(3S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-N-{(2S)-1-[benzyl(methyl)amino]-1-oxohexan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide	Ac-(Cha)(Gpg)(Tic)(Nle)-NMeBn	C43H62N8O5	SQKMBJGVJSYLFF-ZQWQDMLBSA-N		chebi:48030		pmid	17081730;	;formula	C43H62N8O5
chebi:119080				N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]ethyl]-4-oxanecarboxamide		371.472	DMROSRCUXVWXJU-ARFHVFGLSA-N	C18H33N3O5	InChI=1S/C18H33N3O5/c1-12(2)20-18(24)21-15-4-3-14(26-16(15)11-22)5-8-19-17(23)13-6-9-25-10-7-13/h12-16,22H,3-11H2,1-2H3,(H,19,23)(H2,20,21,24)/t14-,15+,16+/m0/s1	CC(C)NC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CCNC(=O)C2CCOCC2				lincs	LSM-30529;	;formula	C18H33N3O5
chebi:119658				LSM-31104		OYGLGTZFOSPOAJ-DNVFCKCGSA-N	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)CC3=CC=CC=N3)C)[C@H](C)CO	C24H33N3O4S	459.604	InChI=1S/C24H33N3O4S/c1-5-8-20-10-11-24-22(13-20)31-23(16-26(4)15-21-9-6-7-12-25-21)18(2)14-27(19(3)17-28)32(24,29)30/h5-13,18-19,23,28H,14-17H2,1-4H3/t18-,19-,23-/m1/s1				lincs	LSM-31104;	;formula	C24H33N3O4S
chebi:98900				1-(2,5-difluorophenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		490.544	C25H32F2N4O4	InChI=1S/C25H32F2N4O4/c1-15-12-30(3)16(2)14-35-22-11-18(7-8-19(22)24(32)31(4)13-23(15)34-5)28-25(33)29-21-10-17(26)6-9-20(21)27/h6-11,15-16,23H,12-14H2,1-5H3,(H2,28,29,33)/t15-,16+,23+/m1/s1	AKULYVRZEMKLJR-SYJLOODJSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-10279;	;formula	C25H32F2N4O4
chebi:61472				all-trans-6-methoxy-2-hexaprenylhydroquinone		548.83870	5-methoxy-3-hexaprenylhydroquinone	2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxybenzene-1,4-diol	6-methoxy-2-hexaprenylquinol	2-methoxy-6-all-trans-hexaprenyl-1,4-benzoquinol	COc1cc(O)cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O	3-hexaprenyl-5-methoxy-1,4-benzoquinol	ZAGWHOPYPMUKOK-FRICUITQSA-N	2-hexaprenyl-6-methoxy-1,4-benzoquinol	InChI=1S/C37H56O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27,38-39H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+	C37H56O3	6-methoxy-2-hexaprenylhydroquinone	5-methoxy-3-hexaprenylquinol		chebi:84166		pmid	9045837;	;formula	C37H56O3
chebi:83114				(3S,4E)-3-methyldec-4-en-1-yl hydrogen sulfate		InChI=1S/C11H22O4S/c1-3-4-5-6-7-8-11(2)9-10-15-16(12,13)14/h7-8,11H,3-6,9-10H2,1-2H3,(H,12,13,14)/b8-7+/t11-/m1/s1	CCCCC\\C=C\\[C@@H](C)CCOS(O)(=O)=O	QNUMXENJPAUAPZ-WSKFYRRCSA-N	(3S,4E)-3-methyldec-4-en-1-yl hydrogen sulfate	250.35500	C11H22O4S		chebi:25704	chebi:26819		formula	C11H22O4S
chebi:73572				Leu-Thr-Ala		C13H25N3O5	L-leucyl-L-threonyl-L-alanine	LTA	303.35470	L-T-A	CC(C)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(O)=O	L-Leu-L-Thr-L-Ala	ZJZNLRVCZWUONM-JXUBOQSCSA-N	InChI=1S/C13H25N3O5/c1-6(2)5-9(14)11(18)16-10(8(4)17)12(19)15-7(3)13(20)21/h6-10,17H,5,14H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t7-,8+,9-,10-/m0/s1		chebi:47923		formula	C13H25N3O5
chebi:100183				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclopentylacetamide		BEWGTMHICYCEOA-IHMNZUQTSA-N	InChI=1S/C20H28N2O6S/c1-29(25,26)22-13-6-7-17-15(8-13)16-9-14(27-18(11-23)20(16)28-17)10-19(24)21-12-4-2-3-5-12/h6-8,12,14,16,18,20,22-23H,2-5,9-11H2,1H3,(H,21,24)/t14-,16+,18-,20-/m1/s1	424.513	C20H28N2O6S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NC4CCCC4		chebi:35358		lincs	LSM-11560;	;formula	C20H28N2O6S
chebi:30626				molybdenum trichloride		ZSSVQAGPXAAOPV-UHFFFAOYSA-K	202.29810	trichloridomolybdenum	InChI=1S/3ClH.Mo/h3*1H;/q;;;+3/p-3	molybdenum(III) chloride	MoCl3	molybdenum(3+) chloride	trichloromolybdenum	[MoCl3]	Cl3Mo	Cl[Mo](Cl)Cl	molybdenum trichloride				cas	13478-18-7;	;gmelin	1761;	;molbase	1358;	;formula	Cl3Mo
chebi:107203				2-(4-benzoylphenoxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide		InChI=1S/C25H26N2O5S/c1-17(2)27-33(30,31)23-15-11-21(12-16-23)26-25(29)18(3)32-22-13-9-20(10-14-22)24(28)19-7-5-4-6-8-19/h4-18,27H,1-3H3,(H,26,29)	C25H26N2O5S	QIPQZGYKZDHDPJ-UHFFFAOYSA-N	466.551	CC(C)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C(C)OC2=CC=C(C=C2)C(=O)C3=CC=CC=C3		chebi:22726		lincs	LSM-18557;	;formula	C25H26N2O5S
chebi:92010				1-(2,6-difluorophenyl)sulfonyl-4-(2-naphthalenylsulfonyl)piperazine		InChI=1S/C20H18F2N2O4S2/c21-18-6-3-7-19(22)20(18)30(27,28)24-12-10-23(11-13-24)29(25,26)17-9-8-15-4-1-2-5-16(15)14-17/h1-9,14H,10-13H2	LLOHMBFPOYWAIL-UHFFFAOYSA-N	C20H18F2N2O4S2	452.498	C1CN(CCN1S(=O)(=O)C2=CC3=CC=CC=C3C=C2)S(=O)(=O)C4=C(C=CC=C4F)F				lincs	LSM-1981;	;formula	C20H18F2N2O4S2
chebi:81731				tolclofos-methyl		Risolex	301.12700	Grancer	COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl	O-(2,6-dichloro-4-methylphenyl)phosphorothioic acid O,O-dimethyl ester	InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3	tolclofos-Me	O-2,6-dichloro-p-tolyl O,O-dimethyl phosphorothioate	C9H11Cl2O3PS	OBZIQQJJIKNWNO-UHFFFAOYSA-N	S-3349	Basilex	tolclofos-methyl	Rizolex	O-(2,6-dichloro-4-methylphenyl) O,O-dimethyl phosphorothioate		chebi:23697		pesticides	tolclofos-methyl;	;kegg	C18407;	;formula	C9H11Cl2O3PS;	;cas	57018-04-9;	;agr	IND89050261	IND87036376	IND89044092	IND90053822	IND92055792;	;patent	DE2501040	GB1467561;	;reaxys	2136521;	;pmid	11258873
chebi:129600				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-chlorophenyl)methyl]acetamide		C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC(=CC=C3)C(F)(F)F)O)O[C@@H]1CC(=O)NCC4=CC=C(C=C4)Cl	MKZVTDJRJDFKFH-NAVOZUGXSA-N	C26H30ClF3N2O4	InChI=1S/C26H30ClF3N2O4/c27-20-6-4-17(5-7-20)12-31-25(34)11-22-8-9-23-24(36-22)16-35-15-21(33)14-32(23)13-18-2-1-3-19(10-18)26(28,29)30/h1-7,10,21-24,33H,8-9,11-16H2,(H,31,34)/t21-,22+,23+,24-/m1/s1	526.977				lincs	LSM-41151;	;formula	C26H30ClF3N2O4
chebi:107327				1-(4-methylphenyl)sulfonyl-5-oxo-2-pyrrolidinecarboxylic acid [[amino-(4-nitrophenyl)methylidene]amino] ester		CC1=CC=C(C=C1)S(=O)(=O)N2C(CCC2=O)C(=O)ON=C(C3=CC=C(C=C3)[N+](=O)[O-])N	C19H18N4O7S	GUHSSAKFHUPPEL-UHFFFAOYSA-N	InChI=1S/C19H18N4O7S/c1-12-2-8-15(9-3-12)31(28,29)22-16(10-11-17(22)24)19(25)30-21-18(20)13-4-6-14(7-5-13)23(26)27/h2-9,16H,10-11H2,1H3,(H2,20,21)	446.436				lincs	LSM-18681;	;formula	C19H18N4O7S
chebi:52080				fura red		[H]C(c1cc2cc(OCCOc3cc(C)ccc3N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(cc2o1)N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)=C1NC(=S)NC1=O	C41H44N4O20S	InChI=1S/C41H44N4O20S/c1-23-6-7-31(44(15-36(50)61-19-57-24(2)46)16-37(51)62-20-58-25(3)47)34(10-23)55-8-9-56-35-12-28-11-29(13-30-40(54)43-41(66)42-30)65-33(28)14-32(35)45(17-38(52)63-21-59-26(4)48)18-39(53)64-22-60-27(5)49/h6-7,10-14H,8-9,15-22H2,1-5H3,(H2,42,43,54,66)	MCEXQZRGUKALLT-UHFFFAOYSA-N	(acetyloxy)methyl [{2-[(acetyloxy)methoxy]-2-oxoethyl}(5-{2-[2-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)-5-methylphenoxy]ethoxy}-2-[(5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]-1-benzofuran-6-yl)amino]acetate	944.86800				cas	149732-62-7;	;formula	C41H44N4O20S
chebi:92228				(8-hydroxy-5-quinolinyl)-oxidoammonium		InChI=1S/C9H8N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H,11H2	C1=CC2=C(C=CC(=C2N=C1)O)[NH2+][O-]	176.172	GRWPDLDPMGIZBQ-UHFFFAOYSA-N	C9H8N2O2				lincs	LSM-2275;	;formula	C9H8N2O2
chebi:64432				2-diazoniobenzoate		1-benzenediazonium-2-carboxylate	FKZBDLSCPJIJRH-UHFFFAOYSA-N	o-diazoniobenzoate	o-carboxybenzenediazonium, inner salt	C7H4N2O2	o-azobenzoate	148.11890	2-carboxybenzenediazonium, inner salt	[O-]C(=O)c1ccccc1[N+]#N	o-benzenediazonium carboxylate	2-diazoniobenzoate	phenyldiazonium-2-carboxylate	ortho-azobenzoate	InChI=1S/C7H4N2O2/c8-9-6-4-2-1-3-5(6)7(10)11/h1-4H				pmid	13912955;	;formula	C7H4N2O2;	;reaxys	1427831
chebi:86196				1-octadecanoyl-2-[(13Z)-docosenoyl]-sn-glycero-3-phosphocholine		(2R)-2-{[(13Z)-docos-13-enoyl]oxy}-3-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(18:0/22:1(13Z))	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\\C=C/CCCCCCCC	GPCho(18:0/22:1w9)	PQUQBWAOWNGATH-USIWBXHFSA-N	PC(18:0/22:1w9)	844.23560	GPCho(18:0/22:1n9)	1-Stearoyl-2-erucoyl-sn-glycero-3-phosphocholine	PC(18:0/22:1n9)	InChI=1S/C48H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,46H,6-19,21,23-45H2,1-5H3/b22-20-/t46-/m1/s1	Phosphatidylcholine(18:0/22:1n9)	C48H94NO8P	Phosphatidylcholine(18:0/22:1w9)		chebi:66865		hmdb	HMDB08052;	;formula	C48H94NO8P;	;lipid_maps_instance	LMGP01010811
chebi:102904				N-[(2R,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide		CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@@H]([C@H](C)CN(CC2=CC=CC=C2Cl)[C@H](C)CO)OC	483.066	C24H35ClN2O4S	InChI=1S/C24H35ClN2O4S/c1-18-10-12-22(13-11-18)32(29,30)26(4)16-24(31-5)19(2)14-27(20(3)17-28)15-21-8-6-7-9-23(21)25/h6-13,19-20,24,28H,14-17H2,1-5H3/t19-,20-,24+/m1/s1	OWPXWWCVMFAFIQ-REHUZNOOSA-N		chebi:35358		lincs	LSM-14250;	;formula	C24H35ClN2O4S
chebi:47963				(3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid		216.14492	WHGVLEMQINVDLH-OWOJBTEDSA-N	(3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid	OC(=O)CC(\\C=C\\C(=O)C(O)=O)C(O)=O	InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/b2-1+	C8H8O7		chebi:15924		beilstein	6141070;	;formula	C8H8O7
chebi:61743				beta-D-Galf-(1->6)-alpha-D-Manp		C12H22O11	beta-D-galactofuranosyl-(1->6)-alpha-D-mannopyranose	InChI=1S/C12H22O11/c13-1-3(14)10-7(17)9(19)12(23-10)21-2-4-5(15)6(16)8(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10+,11+,12-/m1/s1	6-O-beta-D-galactofuranosyl-alpha-D-mannopyranose	MFBRTXIZJUHGPH-KGXCRCOUSA-N	342.29650	[H][C@]1(O[C@@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO				pmid	2426444;	;formula	C12H22O11
chebi:102834				LSM-14180		583.718	C35H41N3O5	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H](C4=CC=CC=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	ZXKFKEACMTVYCV-GYBKAKGQSA-N	InChI=1S/C35H41N3O5/c1-23-19-38(24(2)21-39)34(40)32-31(28-17-11-12-18-29(28)37(32)4)27-16-10-9-15-26(27)22-43-30(23)20-36(3)35(41)33(42-5)25-13-7-6-8-14-25/h6-18,23-24,30,33,39H,19-22H2,1-5H3/t23-,24+,30-,33-/m1/s1		chebi:46867		lincs	LSM-14180;	;formula	C35H41N3O5
chebi:49168				dopa		3-hydroxy-DL-tyrosine	3-hydroxytyrosine	197.18798	dl-beta-(3,4-dihydroxyphenyl)-alpha-alanine	DL-beta-(3,4-dihydroxyphenyl)alanine	DL-dihydroxyphenylalanine	DL-3,4-dopa	(+-)-3-(3,4-dihydroxyphenyl)alanine	WTDRDQBEARUVNC-UHFFFAOYSA-N	NC(Cc1ccc(O)c(O)c1)C(O)=O	3',4'-dihydroxyphenylalanine	2-amino-3-(3,4-dihydroxyphenyl)propanoic acid	(+-)-dopa	dopa	DL-dioxyphenylalanine	(R,S)-dopa	beta-(3,4-dihydroxyphenyl)-DL-alpha-alanine	C9H11NO4	InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)		chebi:83925	chebi:24734		beilstein	1462084;	;hmdb	HMDB00609;	;formula	C9H11NO4;	;gmelin	51382;	;cas	63-84-3;	;pmid	24117106;	;reaxys	1462084
chebi:527437		chebi:44689		1-O-(alpha-D-galactopyranosyl)-N-octanoylphytosphingosine		alpha-GC (C8:0)	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC	PBS-25	InChI=1S/C32H63NO9/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-25(35)28(37)24(33-27(36)21-19-16-8-6-4-2)23-41-32-31(40)30(39)29(38)26(22-34)42-32/h24-26,28-32,34-35,37-40H,3-23H2,1-2H3,(H,33,36)/t24-,25+,26+,28-,29-,30-,31+,32-/m0/s1	(2S,3S,4R)-N-OCTANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL	N-((2S,3S,4R)-3,4-dihydroxy-1-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)octadecan-2-yl)octanamide	alpha-GC(C8:0/C18:0)	PFXOKSFCNLTBGK-YFWOXBOYSA-N	N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]octanamide	alpha-GC, C8:0/C18:0	605.84390	alpha-GC (C8:0/C18:0)	(2S,3S,4R)-N-octanoyl-1-[(alpha-D-galactopyranosyl)oxy]- 2-amino-octadecane-3,4-diol	C32H63NO9		chebi:59389		beilstein	9891280;	;pdbechem	PBS;	;pmid	16007091	19732779	21910729	18206371;	;formula	605.84390	C32H63NO9;	;reaxys	9891280
chebi:98714				LSM-10093		C34H40N4O5	FNKQMQRSMOAQIH-JWUQWVJQSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO	584.706	InChI=1S/C34H40N4O5/c1-22-18-38(23(2)20-39)33(40)32-31(28-15-8-9-16-29(28)37(32)4)27-14-7-6-11-24(27)21-43-30(22)19-36(3)34(41)35-25-12-10-13-26(17-25)42-5/h6-17,22-23,30,39H,18-21H2,1-5H3,(H,35,41)/t22-,23-,30+/m1/s1		chebi:46867		lincs	LSM-10093;	;formula	C34H40N4O5
chebi:60854				6-amino-5-oxocyclohex-2-ene-1-carboxylic acid		AQGCSVBPRRQXIN-UHFFFAOYSA-N	155.15130	InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)	NC1C(C=CCC1=O)C(O)=O	6-amino-5-oxocyclohex-2-ene-1-carboxylic acid	C7H9NO3		chebi:3992	chebi:33706		formula	C7H9NO3
chebi:98636				2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		C23H27N3O4	409.479	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3	InChI=1S/C23H27N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-12,16,19-21,27H,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19+,20+,21-/m0/s1	GWEQQAXOIQTOQH-ZXNZYJFHSA-N				lincs	LSM-10015;	;formula	C23H27N3O4
chebi:32818		chebi:21470	chebi:12430	chebi:7089	chebi:21469		p-coumaroylagmatine		276.33420	N-[4-(carbamimidamido)butyl]-3-(4-hydroxyphenyl)prop-2-enamide	InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)	coumaroylagmatine	C14H20N4O2	NC(=N)NCCCCNC(=O)C=Cc1ccc(O)cc1	N-(4-Guanidinobutyl)-4-hydroxycinnamamide	N-(4-guanidinobutyl)-p-hydroxycinnamamide	N-(4-Guanidinobutyl)-4-hydroxycinnamide	N-(4-guanidinobutyl)-4-hydroxycinnamamide	AKIHYQWCLCDMMI-UHFFFAOYSA-N		chebi:23247		beilstein	2658799;	;kegg	C04498;	;hmdb	HMDB33460;	;formula	C14H20N4O2;	;cas	7295-86-5;	;reaxys	2658799;	;metacyc	N-4-GUANIDINOBUTYL-4-HYDROXYCINNAMAMID
chebi:25000				lactone		Lakton	lactone	lactona	lactones	Lacton	Laktone	lactonas		chebi:33308		formula	
chebi:104404				N-[(5S,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		C23H31N5O4	441.524	WHHUAOMDORXOMQ-WHSLLNHNSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C23H31N5O4/c1-15-12-27(3)16(2)14-32-20-10-17(26-22(29)19-11-24-8-9-25-19)6-7-18(20)23(30)28(4)13-21(15)31-5/h6-11,15-16,21H,12-14H2,1-5H3,(H,26,29)/t15-,16-,21-/m1/s1		chebi:24995		lincs	LSM-15768;	;formula	C23H31N5O4
chebi:127437				[(1R)-7-methoxy-1'-(3-pyridinylmethyl)-2-(2-thiazolylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		InChI=1S/C27H31N5O2S/c1-34-20-4-5-21-22(13-20)30-26-23(17-33)32(16-24-29-9-12-35-24)18-27(25(21)26)6-10-31(11-7-27)15-19-3-2-8-28-14-19/h2-5,8-9,12-14,23,30,33H,6-7,10-11,15-18H2,1H3/t23-/m0/s1	DHJIUPKAKMQMKH-QHCPKHFHSA-N	C27H31N5O2S	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)CC5=CN=CC=C5)CC6=NC=CS6)CO	489.634				lincs	LSM-38995;	;formula	C27H31N5O2S
chebi:119206				LSM-30655		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OC)C4=CC=CC=C4N2C)[C@@H](C)CO	InChI=1S/C28H35N3O5/c1-18-14-31(19(2)16-32)27(33)26-25(22-12-8-9-13-23(22)30(26)4)21-11-7-6-10-20(21)17-36-24(18)15-29(3)28(34)35-5/h6-13,18-19,24,32H,14-17H2,1-5H3/t18-,19-,24+/m0/s1	493.596	LYNAFNWAMBCYIK-AXHZCLLHSA-N	C28H35N3O5		chebi:46867		lincs	LSM-30655;	;formula	C28H35N3O5
chebi:53272				enediyne		enediynes		chebi:73474		
chebi:89889				3-Methylazelaic acid		202.248	3-methylnonanedioic acid	CC(CCCCCC(=O)O)CC(=O)O	C10H18O4	InChI=1S/C10H18O4/c1-8(7-10(13)14)5-3-2-4-6-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14)	PLOUQIGEQKCKHG-UHFFFAOYSA-N		chebi:35819		hmdb	HMDB59754;	;pmid	2338430;	;formula	C10H18O4
chebi:126617				1-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)urea		VLABVJXETLVVIO-IHMCZWCLSA-N	InChI=1S/C31H43FN4O4/c1-21-17-36(22(2)20-37)30(38)16-24-15-27(34-31(39)33-26-11-9-25(32)10-12-26)13-14-28(24)40-29(21)19-35(3)18-23-7-5-4-6-8-23/h9-15,21-23,29,37H,4-8,16-20H2,1-3H3,(H2,33,34,39)/t21-,22-,29+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	554.697	C31H43FN4O4				lincs	LSM-38180;	;formula	C31H43FN4O4
chebi:108785				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		462.583	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CNC)[C@H](C)CO	InChI=1S/C24H38N4O5/c1-17-15-28(18(2)16-29)24(31)13-19-12-20(4-5-21(19)33-22(17)14-25-3)26-23(30)6-7-27-8-10-32-11-9-27/h4-5,12,17-18,22,25,29H,6-11,13-16H2,1-3H3,(H,26,30)/t17-,18-,22+/m1/s1	QKNVOCCOOAXREN-HMFYCAOWSA-N	C24H38N4O5				lincs	LSM-20184;	;formula	C24H38N4O5
chebi:1549				3-Hydroxymonocarboxylic acid		C3H5O3R	89.070	3-Hydroxymonocarboxylic acid	OC([*])CC(O)=O				kegg	C03834;	;formula	C3H5O3R
chebi:29893				bromine tetraoxide		tetraoxidobromine(.)	FZSVXWIAPGPGKH-UHFFFAOYSA-N	InChI=1S/BrO4/c2-1(3,4)5	bromine tetraoxide	143.90160	BrO4(.)	BrO4	[O][Br](=O)(=O)=O	(BrO4)(.)				formula	BrO4
chebi:87821				17-phenyl-18,19,20-trinor-prostaglandin D2		17-phenyltrinor-prostaglandin D2	O=C1[C@@H]([C@@H](C/C=C\\CCCC(=O)O)[C@H](C1)O)/C=C/[C@@H](O)CCC2=CC=CC=C2	386.482	OAQGPAZDRCBBLD-YTCWWFNZSA-N	7-(5-Hydroxy-2-(3-hydroxy-5-phenyl-1-octenyl)-3-oxocyclopentyl)-5-heptenoic acid	C23H30O5	17-phenyl-omega-trinor-PGD2	17-phenyl-18,19,20-trinor-PGD2	InChI=1S/C23H30O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,18-21,24-25H,2,7,10-13,16H2,(H,27,28)/b6-1-,15-14+/t18-,19+,20+,21-/m0/s1	(5Z)-7-{(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-3-oxocyclopentyl}hept-5-enoic acid	17-phenyltrinor-PGD2	17-phenyl-omega-trinor-prostaglandin D2		chebi:36132	chebi:35681	chebi:55380	chebi:35868	chebi:26347	chebi:35871		cas	85280-91-7;	;beilstein	6000594;	;reaxys	6000594;	;formula	C23H30O5
chebi:87303				ethyl isobutyrate		C6H12O2	116.15830	WDAXFOBOLVPGLV-UHFFFAOYSA-N	CCOC(=O)C(C)C	ethyl 2,2-dimethylacetate	isobutyric acid ethyl ester	InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3	ethyl 2-methylpropanoate		chebi:4986		cas	97-62-1;	;hmdb	HMDB31248;	;reaxys	773846;	;formula	C6H12O2;	;pmid	25976996
chebi:35329				carotenoid ether		carotenoid ethers	carotenoid ether		chebi:25698		formula	
chebi:121547				[[5-[4-(difluoromethylthio)phenyl]-2-furanyl]methylideneamino]thiourea		NQVIVKASMXXLDN-UHFFFAOYSA-N	C1=CC(=CC=C1C2=CC=C(O2)C=NNC(=S)N)SC(F)F	C13H11F2N3OS2	InChI=1S/C13H11F2N3OS2/c14-12(15)21-10-4-1-8(2-5-10)11-6-3-9(19-11)7-17-18-13(16)20/h1-7,12H,(H3,16,18,20)	327.375		chebi:35683		lincs	LSM-32990;	;formula	C13H11F2N3OS2
chebi:133500				2-(2-methylthio)propylmaleate(2-)		InChI=1S/C8H12O4S/c1-13-4-2-3-6(8(11)12)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/p-2/b6-5-	RQAOZCCKOFEXBK-WAYWQWQTSA-L	2-(2-methylthio)propylmaleate	C8H10O4S	C(=C/C([O-])=O)(\\CCCSC)/C(=O)[O-]	202.229		chebi:28965	chebi:133498		metacyc	CPD-19477;	;formula	C8H10O4S
chebi:96265				LSM-7644		395.496	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CNC)C=CC3=CC=CC=C3)[C@@H](C)CO	HURDRCJWSCCATG-FIKGOQFSSA-N	InChI=1S/C23H29N3O3/c1-16-14-26(17(2)15-27)23(28)20-11-19(10-9-18-7-5-4-6-8-18)12-25-22(20)29-21(16)13-24-3/h4-12,16-17,21,24,27H,13-15H2,1-3H3/t16-,17-,21-/m0/s1	C23H29N3O3				lincs	LSM-7644;	;formula	C23H29N3O3
chebi:108132				N-(4-ethoxyphenyl)-2-[4-[2-(methylthio)ethyl]-2,5-dioxo-1-imidazolidinyl]acetamide		C16H21N3O4S	InChI=1S/C16H21N3O4S/c1-3-23-12-6-4-11(5-7-12)17-14(20)10-19-15(21)13(8-9-24-2)18-16(19)22/h4-7,13H,3,8-10H2,1-2H3,(H,17,20)(H,18,22)	FYWBITYCXWJRFZ-UHFFFAOYSA-N	351.422	CCOC1=CC=C(C=C1)NC(=O)CN2C(=O)C(NC2=O)CCSC				lincs	LSM-19509;	;formula	C16H21N3O4S
chebi:70001				combretanone G		(23E)-7beta-hydroxy-25-methoxy-9beta,19-cyclolanost-23-en-3-one	C31H50O3	PSQJXRKLAZZNHC-OLKLHFONSA-N	470.72690	InChI=1S/C31H50O3/c1-20(10-9-13-26(2,3)34-8)21-11-14-29(7)25-22(32)18-23-27(4,5)24(33)12-15-30(23)19-31(25,30)17-16-28(21,29)6/h9,13,20-23,25,32H,10-12,14-19H2,1-8H3/b13-9+/t20-,21-,22+,23+,25+,28-,29+,30-,31+/m1/s1	COC(C)(C)\\C=C\\C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C		chebi:35681	chebi:36130	chebi:25698		reaxys	21312857;	;formula	C31H50O3;	;pmid	21265555
chebi:3649				chlorpromazine hydrochloride		FBSMERQALIEGJT-UHFFFAOYSA-N	Propaphenin	C17H19ClN2S.HCl	355.32558	[H+].[Cl-].CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12	3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine hydrochloride	Aminazin	InChI=1S/C17H19ClN2S.ClH/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H	Hibernal	Thorazine	chlorpromazinium chloride	Chlorpromazine hydrochloride	Ampliactil	Chlorazin	Chloropromazine monohydrochloride	Plegomazin	2-chloro-N,N-dimethyl-10H-phenothiazine-10-propanamine monohydrochloride	2-chloro-10-(3-(dimethylamino)propyl)phenothiazine monohydrochloride	Largactil				cas	69-09-0;	;kegg	D00789	C07952;	;formula	C17H19ClN2S.HCl;	;beilstein	3779989;	;drugbank	DB00477;	;pmid	6196640	18969944	22527301	24521912	20541454	18968700;	;reaxys	3779989
chebi:94786				4-[2-(4-hydroxyphenyl)-4-propyl-1H-pyrazol-5-ylidene]-1-cyclohexa-2,5-dienone		InChI=1S/C18H18N2O2/c1-2-3-14-12-20(15-6-10-17(22)11-7-15)19-18(14)13-4-8-16(21)9-5-13/h4-12,19,22H,2-3H2,1H3	C18H18N2O2	CCCC1=CN(NC1=C2C=CC(=O)C=C2)C3=CC=C(C=C3)O	QWAPZKMYUPCMBY-UHFFFAOYSA-N	294.348				lincs	LSM-5934;	;formula	C18H18N2O2
chebi:63447				delta-guaiene		InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15-/m0/s1	204.35110	alpha-bulnesene	(3S,3aS,5R)-3,8-dimethyl-5-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene	YHAJBLWYOIUHHM-GUTXKFCHSA-N	(+)-alpha-bulnesene	delta-guaiene	[H][C@@]12C[C@@H](CCC(C)=C1CC[C@@H]2C)C(C)=C	C15H24				wikipedia	Guaiene;	;hmdb	HMDB36444;	;formula	C15H24;	;cas	3691-11-0;	;patent	CN1955151;	;reaxys	2046233;	;pmid	20959422	16970904	16712790	17107759;	;metacyc	CPD-12888
chebi:94514				hexadecyl-[2-[(4-methoxyphenyl)methyl-(2-pyrimidinyl)amino]ethyl]-dimethylammonium		511.807	C32H55N4O	InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1	CCCCCCCCCCCCCCCC[N+](C)(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CC=N2	IOYZYMQFUSNATM-UHFFFAOYSA-N		chebi:51683		lincs	LSM-5312;	;formula	C32H55N4O
chebi:112206				N-[2-[(3-nitrophenyl)methylthio]-4-oxo-3-quinazolinyl]benzamide		C1=CC=C(C=C1)C(=O)NN2C(=O)C3=CC=CC=C3N=C2SCC4=CC(=CC=C4)[N+](=O)[O-]	C22H16N4O4S	JXLUURJTLOFYNX-UHFFFAOYSA-N	432.454	InChI=1S/C22H16N4O4S/c27-20(16-8-2-1-3-9-16)24-25-21(28)18-11-4-5-12-19(18)23-22(25)31-14-15-7-6-10-17(13-15)26(29)30/h1-13H,14H2,(H,24,27)				lincs	LSM-23618;	;formula	C22H16N4O4S
chebi:17792		chebi:8767	chebi:13444		organic halide		R	0.00000	[*]*	RX	Organic halide				kegg	C01322;	;formula	R
chebi:123920				1-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		InChI=1S/C30H43FN4O5/c1-20-17-35(21(2)19-36)29(37)26-16-25(33-30(38)32-24-11-9-23(31)10-12-24)13-14-27(26)40-22(3)8-6-7-15-39-28(20)18-34(4)5/h9-14,16,20-22,28,36H,6-8,15,17-19H2,1-5H3,(H2,32,33,38)/t20-,21-,22+,28+/m1/s1	558.686	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C	DYIGNVBEUCFAEB-XYFFEVBTSA-N	C30H43FN4O5		chebi:24995		lincs	LSM-35362;	;formula	C30H43FN4O5
chebi:127109				3-[4-[(1R,5S)-6-(2-fluorophenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]-N,N-dimethylbenzamide		AMPIZPGJPUBYKU-HCGNOCCLSA-N	InChI=1S/C26H26FN3O3S/c1-29(2)26(31)20-7-5-6-19(14-20)17-10-12-18(13-11-17)25-22-15-28-16-23(25)30(22)34(32,33)24-9-4-3-8-21(24)27/h3-14,22-23,25,28H,15-16H2,1-2H3/t22-,23+,25?	C26H26FN3O3S	479.568	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4S(=O)(=O)C5=CC=CC=C5F				lincs	LSM-38671;	;formula	C26H26FN3O3S
chebi:96399				N-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3F)O[C@H]1CN(C)C(=O)C4CCCCC4)[C@H](C)CO	InChI=1S/C30H36FN3O4/c1-20-17-34(21(2)19-35)30(37)25-15-22(13-14-23-9-7-8-12-26(23)31)16-32-28(25)38-27(20)18-33(3)29(36)24-10-5-4-6-11-24/h7-9,12,15-16,20-21,24,27,35H,4-6,10-11,17-19H2,1-3H3/t20-,21+,27-/m0/s1	521.624	C30H36FN3O4	SOBUUYUTYHYENZ-ISCCLHIJSA-N				lincs	LSM-7778;	;formula	C30H36FN3O4
chebi:125717				(6S,7S,8R)-8-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		452.568	YGJZTJCUYCBWQH-SLSDLSHTSA-N	C25H28N2O4S	CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4C	InChI=1S/C25H28N2O4S/c1-3-4-5-9-19-11-13-20(14-12-19)25-21-15-26(16-24(29)27(21)22(25)17-28)32(30,31)23-10-7-6-8-18(23)2/h6-8,10-14,21-22,25,28H,3-4,15-17H2,1-2H3/t21-,22+,25+/m1/s1				lincs	LSM-37286;	;formula	C25H28N2O4S
chebi:96841				3-(4-fluorophenyl)-1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		IBNJZESYQXVKKB-FIKGOQFSSA-N	InChI=1S/C23H33FN6O4/c1-16-11-30(17(2)14-31)22(32)5-4-10-29-12-20(26-27-29)15-34-21(16)13-28(3)23(33)25-19-8-6-18(24)7-9-19/h6-9,12,16-17,21,31H,4-5,10-11,13-15H2,1-3H3,(H,25,33)/t16-,17-,21-/m0/s1	C23H33FN6O4	476.545	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)F)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8220;	;formula	C23H33FN6O4
chebi:36554				2,4,6-trioxoheptanoic acid		2,4,6-trioxoheptanoic acid	172.13542	CC(=O)CC(=O)CC(=O)C(O)=O	VAKFRAZWNDUNDE-UHFFFAOYSA-N	C7H8O5	InChI=1S/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)		chebi:36553		formula	C7H8O5
chebi:132510				alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc-diphosphodolichol(2-)		(C5H8)n.C48H82N2O27P2	alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc-diphosphodolichol	0.0	alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc(PP-Dol)(2-)		chebi:57570	chebi:61935		metacyc	CPD-5161;	;formula	(C5H8)n.C48H82N2O27P2
chebi:116273				8-chloro-N-(4-fluorophenyl)-2-(2-pyridinyl)-4-quinolinecarboxamide		C21H13ClFN3O	C1=CC=NC(=C1)C2=NC3=C(C=CC=C3Cl)C(=C2)C(=O)NC4=CC=C(C=C4)F	QUWNMQDSZCLYIZ-UHFFFAOYSA-N	377.800	InChI=1S/C21H13ClFN3O/c22-17-5-3-4-15-16(21(27)25-14-9-7-13(23)8-10-14)12-19(26-20(15)17)18-6-1-2-11-24-18/h1-12H,(H,25,27)				lincs	LSM-27728;	;formula	C21H13ClFN3O
chebi:29238				tritium atom		UFHFLCQGNIYNRP-NJFSPNSNSA-N	hydrogen-3	[3H]	tritio	T	tritium	(3)H	InChI=1S/H2/h1H/i1+2	(3)1H	ueberschwerer Wasserstoff	3.01605		chebi:49637		formula	T
chebi:104119				2-(1H-benzimidazol-2-yl)-1-(4-chlorophenyl)ethanamine		C15H14ClN3	271.745	C1=CC=C2C(=C1)NC(=N2)CC(C3=CC=C(C=C3)Cl)N	DAMLMDCTLYBKGT-UHFFFAOYSA-N	InChI=1S/C15H14ClN3/c16-11-7-5-10(6-8-11)12(17)9-15-18-13-3-1-2-4-14(13)19-15/h1-8,12H,9,17H2,(H,18,19)				lincs	LSM-15477;	;formula	C15H14ClN3
chebi:119602				N-[[(4S,5R)-8-(3-cyclopentylprop-1-ynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		InChI=1S/C30H40N2O7S2/c1-22-19-32(23(2)21-33)41(36,37)30-17-16-25(13-9-12-24-10-5-6-11-24)18-27(30)39-28(22)20-31(3)40(34,35)29-15-8-7-14-26(29)38-4/h7-8,14-18,22-24,28,33H,5-6,10-12,19-21H2,1-4H3/t22-,23+,28-/m0/s1	604.781	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)[C@H](C)CO	C30H40N2O7S2	LUSCQGWIOGZNHP-JWZKTCGFSA-N		chebi:35358		lincs	LSM-31048;	;formula	C30H40N2O7S2
chebi:106881				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		GZRWXBHQPNTACC-WYNJNVBPSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CNC	C30H43N3O5	525.681	InChI=1S/C30H43N3O5/c1-21-19-33(22(2)20-34)30(36)26-17-25(32-29(35)16-24-11-6-5-7-12-24)13-14-27(26)38-23(3)10-8-9-15-37-28(21)18-31-4/h5-7,11-14,17,21-23,28,31,34H,8-10,15-16,18-20H2,1-4H3,(H,32,35)/t21-,22+,23-,28+/m0/s1		chebi:24995		lincs	LSM-18236;	;formula	C30H43N3O5
chebi:62397				Gly-Chg-Ala-Gly-Ala(4-Py)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		InChI=1S/C71H113N19O28/c1-35(81-69(114)57(88-49(94)29-74)38-9-4-3-5-10-38)61(106)77-30-52(97)84-45(27-37-21-24-76-25-22-37)67(112)86-41(14-13-39(28-73)117-71-60(105)59(104)58(103)47(34-91)118-71)63(108)79-32-50(95)82-43(16-19-54(99)100)65(110)85-42(15-18-48(75)93)64(109)80-33-53(98)90-26-8-12-46(90)68(113)87-40(11-6-7-23-72)62(107)78-31-51(96)83-44(17-20-55(101)102)66(111)89-56(36(2)92)70(115)116/h21-22,24-25,35-36,38-47,56-60,71,91-92,103-105H,3-20,23,26-34,72-74H2,1-2H3,(H2,75,93)(H,77,106)(H,78,107)(H,79,108)(H,80,109)(H,81,114)(H,82,95)(H,83,96)(H,84,97)(H,85,110)(H,86,112)(H,87,113)(H,88,94)(H,89,111)(H,99,100)(H,101,102)(H,115,116)/t35-,36+,39+,40-,41-,42-,43-,44-,45-,46-,47+,56-,57-,58-,59-,60+,71+/m0/s1	ADTQLVPCUTXMDA-OPYRYJBRSA-N	G(Chg)AGA(4-Py)K(5-GalO)GEQGPKGET	glycyl-(2S)-amino(cyclohexyl)acetyl-L-alanylglycyl-3-pyridin-4-yl-L-alanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	1680.76740	C71H113N19O28	Gly(Chg)AlaGlyAla(4-Py)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN)C1CCCCC1)C(O)=O		chebi:24396		pmid	21423632;	;formula	C71H113N19O28
chebi:82846				docosatrienoic acid		C22:3	docosatrienoic acids		chebi:26208	chebi:15904		
chebi:67167				alpha-L-fucosyl-(1->4)-N-acetyl-beta-D-glucosamine		2-(acetylamino)-2-deoxy-4-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-glucopyranose	2-acetamido-2-deoxy-4-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-glucopyranose	2-acetamido-2-deoxy-4-O-(alpha-L-fucopyranosyl)-beta-D-glucopyranose	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-fucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C14H25NO10/c1-4-8(18)10(20)11(21)14(23-4)25-12-6(3-16)24-13(22)7(9(12)19)15-5(2)17/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8+,9+,10+,11-,12+,13+,14-/m0/s1	alpha-L-Fuc-(1->4)-beta-D-GlcNAc	367.34900	Fuca1-4GlcNAcb	2-(acetylamino)-2-deoxy-4-O-(alpha-L-fucopyranosyl)-beta-D-glucopyranose	Fucalpha1-4GlcNAcbeta	YSVYPLBRZMVZJE-QLAGSXOSSA-N	C14H25NO10	alpha-L-Fuc-(1-4)-beta-D-GlcNAc				pmid	19443021	25568069;	;formula	C14H25NO10;	;reaxys	5626964
chebi:60567				p-azophenyltrimethylammonium		C18H26N4	4-Azobenzenetrimethylammonium	4,4'-(E)-diazene-1,2-diylbis(N,N,N-trimethylanilinium)	InChI=1S/C18H26N4/c1-21(2,3)17-11-7-15(8-12-17)19-20-16-9-13-18(14-10-16)22(4,5)6/h7-14H,1-6H3/q+2/b20-19+	298.42580	TMA	p-Azobenzenetrimethylammonium	KSOCVFUBQIXVDC-FMQUCBEESA-N	4,4'-azobis(N,N,N-trimethylbenzenaminium)	C[N+](C)(C)c1ccc(cc1)\\N=N\\c1ccc(cc1)[N+](C)(C)C		chebi:35267		cas	21704-61-0;	;pmid	7868912;	;formula	C18H26N4
chebi:33627				monoatomic aluminium		atomic aluminium	atomic aluminum	Al				formula	Al
chebi:114879				N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-4-methoxybenzenesulfonamide		CC1=C(C=C(C(=C1)O)C(C)C)NS(=O)(=O)C2=CC=C(C=C2)OC	335.420	InChI=1S/C17H21NO4S/c1-11(2)15-10-16(12(3)9-17(15)19)18-23(20,21)14-7-5-13(22-4)6-8-14/h5-11,18-19H,1-4H3	C17H21NO4S	NGWJQCDRHNFCSY-UHFFFAOYSA-N				lincs	LSM-26341;	;formula	C17H21NO4S
chebi:117674				1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		AQPDNHSQVUKPGE-ZZWZOVRCSA-N	InChI=1S/C30H47N5O6/c1-19-16-35(20(2)18-36)29(37)25-15-24(33(6)7)12-13-26(25)40-21(3)11-9-10-14-39-27(19)17-34(8)30(38)31-28-22(4)32-41-23(28)5/h12-13,15,19-21,27,36H,9-11,14,16-18H2,1-8H3,(H,31,38)/t19-,20+,21-,27+/m0/s1	573.725	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C	C30H47N5O6		chebi:24995		lincs	LSM-29123;	;formula	C30H47N5O6
chebi:74826				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)]-beta-D-ManpO[CH2]5NH2		C47H83NO36	InChI=1S/C47H83NO36/c48-4-2-1-3-5-71-41-34(69)37(81-46-40(31(66)24(59)16(9-52)77-46)84-47-39(30(65)23(58)17(10-53)78-47)83-44-33(68)28(63)21(56)14(7-50)75-44)26(61)19(79-41)12-72-42-35(70)36(25(60)18(11-54)73-42)80-45-38(29(64)22(57)15(8-51)76-45)82-43-32(67)27(62)20(55)13(6-49)74-43/h13-47,49-70H,1-12,48H2/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41-,42+,43-,44-,45-,46-,47-/m1/s1	5-aminopentyl alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->6)]-beta-D-mannoside	ZMBJXDXILVTJQW-PKBPKSCPSA-N	5-aminopentyl alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranoside	NCCCCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O	1238.14700	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-ManO[CH2]5NH2				pmid	16174734;	;formula	C47H83NO36
chebi:28663		chebi:5252	chebi:14287	chebi:24140		galactitol 1-phosphate		1-O-phosphono-D-galactitol	L-Galactitol 6-phosphate	262.15170	Galactitol 1-phosphate	D-Galactitol 1-phosphate	D-galactitol 1-(dihydrogen phosphate)	OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(O)(O)=O	C6H15O9P	InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6-/m1/s1	GACTWZZMVMUKNG-DPYQTVNSSA-N				cas	15664-55-8;	;kegg	C06311;	;formula	C6H15O9P
chebi:114728				3-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-4-thiazolidinone		CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N3C(=O)C(=CC4=CC(=C(C=C4)O)OC)SC3=S	SZESRDLHBLPEJF-UHFFFAOYSA-N	InChI=1S/C22H19N3O4S2/c1-13-19(21(28)25(23(13)2)15-7-5-4-6-8-15)24-20(27)18(31-22(24)30)12-14-9-10-16(26)17(11-14)29-3/h4-12,26H,1-3H3	453.537	C22H19N3O4S2				lincs	LSM-26190;	;formula	C22H19N3O4S2
chebi:35058				alpha-EMTBL		alpha-Ethyl-alpha-methyl-thiobutyrolactone	alpha-EMTBL	C7H12OS	CCC1(C)CCSC1=O	144.236	InChI=1S/C7H12OS/c1-3-7(2)4-5-9-6(7)8/h3-5H2,1-2H3	PSYRIJIIQVMBLR-UHFFFAOYSA-N				cas	103620-92-4;	;kegg	C13720;	;formula	C7H12OS
chebi:52727				ethyl nile blue A		C44H48N6O6S	[O-]S([O-])(=O)=O.CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC.CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC	bis[9-(diethylamino)-5-(ethylamino)benzo[a]phenoxazin-7-ium] sulfate	UCIQONDPJKEQDP-UHFFFAOYSA-L	InChI=1S/2C22H24N3O.H2O4S/c2*1-4-23-19-14-21-22(17-10-8-7-9-16(17)19)24-18-12-11-15(13-20(18)26-21)25(5-2)6-3;1-5(2,3)4/h2*7-14,23H,4-6H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2	788.95400				formula	C44H48N6O6S
chebi:53237				4-sulfanilamidobenzoic acid		4-sulphanilamide benzoic acid	SABA	4-SABA	4-sulphanilamidobenzoic acid	InChI=1S/C13H12N2O4S/c14-10-3-7-12(8-4-10)20(18,19)15-11-5-1-9(2-6-11)13(16)17/h1-8,15H,14H2,(H,16,17)	WNLOVPITXSWKEZ-UHFFFAOYSA-N	Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(O)=O	C13H12N2O4S	292.31000	p-sulfanilamidobenzoic acid	4-{[(4-aminophenyl)sulfonyl]amino}benzoic acid	4-(((4-aminophenyl)sulfonyl)amino)benzoic acid		chebi:35358	chebi:22723		cas	6336-70-5;	;beilstein	2664013;	;pmid	2420897	89094	313909	91585;	;formula	C13H12N2O4S;	;reaxys	2664013
chebi:52084				Indo-1 dye		2-(4-[bis(carboxymethyl)amino]-3-{[2-({2-[bis(carboxymethyl)amino]-5-methylphenyl}oxy)ethyl]oxy}phenyl)-1H-indole-6-carboxylic acid	Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2cc3ccc(cc3[nH]2)C(O)=O)c1	C32H31N3O12	Indo 1	649.60140	AMHAQOBUZCQMHN-UHFFFAOYSA-N	InChI=1S/C32H31N3O12/c1-18-2-6-24(34(14-28(36)37)15-29(38)39)26(10-18)46-8-9-47-27-13-20(5-7-25(27)35(16-30(40)41)17-31(42)43)22-11-19-3-4-21(32(44)45)12-23(19)33-22/h2-7,10-13,33H,8-9,14-17H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)				cas	96314-96-4;	;formula	C32H31N3O12
chebi:107273				N-(2-fluoro-5-methylphenyl)-3-phenylpropanamide		257.303	C16H16FNO	BOECBBJDMCTSAU-UHFFFAOYSA-N	CC1=CC(=C(C=C1)F)NC(=O)CCC2=CC=CC=C2	InChI=1S/C16H16FNO/c1-12-7-9-14(17)15(11-12)18-16(19)10-8-13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,18,19)		chebi:13248		lincs	LSM-18627;	;formula	C16H16FNO
chebi:36884				26-oxo steroid		26-oxo steroids		chebi:35789		formula	
chebi:100009				(2R,3S,4S)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		LIAUQGYQVCFFMZ-BBWFWOEESA-N	InChI=1S/C17H15FN2O3S/c18-13-6-8-14(9-7-13)24(22,23)20-15(10-19)17(16(20)11-21)12-4-2-1-3-5-12/h1-9,15-17,21H,11H2/t15-,16+,17-/m0/s1	346.378	C17H15FN2O3S	C1=CC=C(C=C1)[C@@H]2[C@H](N([C@H]2C#N)S(=O)(=O)C3=CC=C(C=C3)F)CO				lincs	LSM-11388;	;formula	C17H15FN2O3S
chebi:118987				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-(2-pyridinyl)acetamide		CN1CCN(CC1)C(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3	C20H28N4O4	KPQAGDNSAAOMGS-BZSNNMDCSA-N	388.461	InChI=1S/C20H28N4O4/c1-23-8-10-24(11-9-23)20(27)13-16-5-6-17(18(14-25)28-16)22-19(26)12-15-4-2-3-7-21-15/h2-7,16-18,25H,8-14H2,1H3,(H,22,26)/t16-,17-,18-/m0/s1				lincs	LSM-30436;	;formula	C20H28N4O4
chebi:53429				poly(methacrylic acid) macromolecule		PMAA	Methacrylic acid homopolymer	poly(methacrylic acid)	(C4H6O2)n	polymethacrylic acid	poly(1-carboxy-1-methylethylene)		chebi:33575		cas	25087-26-7;	;beilstein	8390506	8391290;	;formula	(C4H6O2)n
chebi:99884				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		HNVRJEXAKGMODG-VWKPWSFCSA-N	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C25H30N4O4S/c1-15-12-26-16(2)14-33-20-11-17(9-10-18(20)25(31)29(3)13-21(15)32-4)27-23(30)24-28-19-7-5-6-8-22(19)34-24/h5-11,15-16,21,26H,12-14H2,1-4H3,(H,27,30)/t15-,16+,21-/m1/s1	482.597	C25H30N4O4S		chebi:24995		lincs	LSM-11263;	;formula	C25H30N4O4S
chebi:78165				1-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate		InChI=1S/C21H37O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h3-4,6-7,9-10H,2,5,8,11-20H2,1H3,(H2,23,24,25)/b4-3-,7-6-,10-9-	C21H37O6P	XPPNSIXWMCDITM-PDBXOOCHSA-N	3-[(9Z,12Z,15Z)-octadeca-9,12,15-trien-1-yloxy]-2-oxopropyl dihydrogen phosphate	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCCOCC(=O)COP(O)(O)=O	416.48860		chebi:17197		formula	C21H37O6P
chebi:112809				2-[(3-cyano-6-methyl-2-pyridinyl)thio]-N-(2-thiazolyl)acetamide		InChI=1S/C12H10N4OS2/c1-8-2-3-9(6-13)11(15-8)19-7-10(17)16-12-14-4-5-18-12/h2-5H,7H2,1H3,(H,14,16,17)	CC1=NC(=C(C=C1)C#N)SCC(=O)NC2=NC=CS2	290.367	C12H10N4OS2	YTTUOCXSEPPONX-UHFFFAOYSA-N				lincs	LSM-24219;	;formula	C12H10N4OS2
chebi:36300				tricarboxylic acid dianion		tricarboxylic acid dianions		chebi:35753		
chebi:65804				dorsilurin G		506.58680	InChI=1S/C30H34O7/c1-15(2)7-11-20-25(33)21(12-8-16(3)4)30-24(26(20)34)27(35)28(36)29(37-30)19-10-9-18(23(32)14-19)13-22(31)17(5)6/h7-10,14,22,31-34,36H,5,11-13H2,1-4,6H3/t22-/m0/s1	CC(C)=CCc1c(O)c(CC=C(C)C)c2oc(-c3ccc(C[C@H](O)C(C)=C)c(O)c3)c(O)c(=O)c2c1O	6,8-diprenyl-4'-(2S-hydroxy-3-methylbut-3-enyl)-5,7,3'-trihydroxyflavonol	YIQFHSHQZCNILL-QFIPXVFZSA-N	3,5,7-trihydroxy-2-{3-hydroxy-4-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]phenyl}-6,8-bis(3-methylbut-2-en-1-yl)-4H-chromen-4-one	C30H34O7		chebi:52267		reaxys	19384768;	;formula	C30H34O7;	;pmid	19061390
chebi:20412		chebi:34425		4-hydroxymethylcatechol		C7H8O3	InChI=1S/C7H8O3/c8-4-5-1-2-6(9)7(10)3-5/h1-3,8-10H,4H2	4-Hydroxymethylcatechol	4-hydroxymethylcatechol	OCc1ccc(O)c(O)c1	PCYGLFXKCBFGPC-UHFFFAOYSA-N	140.137				cas	3897-89-0;	;um-bbd_compid	c0712;	;kegg	C14110;	;formula	C7H8O3
chebi:72824				1-(Z-alk-1-enyl)-sn-glycero-3-phosphoethanolamine		1-[(1Z)-alk-1-enyl]-sn-glycero-3-phosphoethanolamine	[H][C@@](O)(CO\\C=C/[*])COP(O)(=O)OCCN	C7H15NO6PR		chebi:18244		formula	C7H15NO6PR
chebi:503442				gallamine		2-(2,6-bis(2-(diethylamino)ethoxy)phenoxy)-N,N-diethylethanamine	C24H45N3O3	2,2',2''-[benzene-1,2,3-triyltris(oxy)]tris(N,N-diethylethanamine)	InChI=1S/C24H45N3O3/c1-7-25(8-2)16-19-28-22-14-13-15-23(29-20-17-26(9-3)10-4)24(22)30-21-18-27(11-5)12-6/h13-15H,7-12,16-21H2,1-6H3	Gallamonum	2,2',2''-(Benzene-1,2,3-triyltri(oxy))tris(N,N-diethylethylamine)	423.63240	ICLWTJIMXVISSR-UHFFFAOYSA-N	CCN(CC)CCOc1cccc(OCCN(CC)CC)c1OCCN(CC)CC		chebi:32876		cas	153-76-4;	;beilstein	1893976;	;reaxys	1893976;	;formula	C24H45N3O3;	;pmid	6196640	7082354	7522861
chebi:107185				N-(cyclohexylmethylideneamino)-1H-benzimidazol-2-amine		InChI=1S/C14H18N4/c1-2-6-11(7-3-1)10-15-18-14-16-12-8-4-5-9-13(12)17-14/h4-5,8-11H,1-3,6-7H2,(H2,16,17,18)	242.320	SMWMWPMXBMSTCX-UHFFFAOYSA-N	C1CCC(CC1)C=NNC2=NC3=CC=CC=C3N2	C14H18N4				lincs	LSM-18539;	;formula	C14H18N4
chebi:3505				cefpodoxime proxetil		LTINZAODLRIQIX-FBXRGJNPSA-N	1-{[(propan-2-yloxy)carbonyl]oxy}ethyl 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-(methoxymethyl)-3,4-didehydrocepham-4-carboxylate	cefpodoxime 1-(isopropyloxycarbonyloxy)ethyl ester	[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(=O)OC(C)OC(=O)OC(C)C	InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1	1-{[(propan-2-yloxy)carbonyl]oxy}ethyl (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	C21H27N5O9S2	557.59700	(RS)-1-((isopropoxycarbonyl)oxy)ethyl (+)-(6R,7R)-7-(2-(2-amino-4-thiazolyl)-2-((Z)-methoxyimino)acetamido)-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate		chebi:33308	chebi:23066	chebi:33575		beilstein	8174918;	;kegg	D00920	C08115;	;formula	C21H27N5O9S2;	;patent	EP49118	US4486425;	;cas	87239-81-4;	;drugbank	DB01416
chebi:52498				zineb		zinc ethane-1,2-diyldicarbamodithioate	C4H6N2S4Zn	[{2-[(sulfanylcarbothioyl)amino]ethyl}carbamodithioato(2-)-kappa(2)S,S']zinc	275.77300	InChI=1S/C4H8N2S4.Zn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2	[Zn++].[S-]C(=S)NCCNC([S-])=S	AMHNZOICSMBGDH-UHFFFAOYSA-L				wikipedia	Zineb;	;pesticides	zineb;	;kegg	C15232;	;formula	C4H6N2S4Zn;	;cas	12122-67-7;	;patent	CN1648120	US2690448;	;beilstein	4165797;	;pmid	23871785	465777	22155123;	;reaxys	4165797
chebi:34991				5,11,17,23-tetrasulfo-25,26,27,28-tetramethoxycalix[4]arene		5,11,17,23-Tetrasulfonato-25,26,27,28-tetramethoxy-calix(4)arene	InChI=1S/C32H32O16S4/c1-45-29-17-5-19-11-26(50(36,37)38)13-21(30(19)46-2)7-23-15-28(52(42,43)44)16-24(32(23)48-4)8-22-14-27(51(39,40)41)12-20(31(22)47-3)6-18(29)10-25(9-17)49(33,34)35/h9-16H,5-8H2,1-4H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)	MAEQQHLPBNHRBX-UHFFFAOYSA-N	C32H32O16S4	25,26,27,28-tetramethoxypentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid	800.85088	TS-TM-calix(4)arene	COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)S(O)(=O)=O)c5OC)S(O)(=O)=O)c4OC)S(O)(=O)=O)c3OC)S(O)(=O)=O		chebi:33555		kegg	C13704;	;formula	C32H32O16S4
chebi:112837				1-cyclohexyl-3-[1-[4-(phenylmethyl)-1-piperazinyl]-1-thiophen-2-ylpropan-2-yl]urea		CC(C(C1=CC=CS1)N2CCN(CC2)CC3=CC=CC=C3)NC(=O)NC4CCCCC4	C25H36N4OS	440.647	InChI=1S/C25H36N4OS/c1-20(26-25(30)27-22-11-6-3-7-12-22)24(23-13-8-18-31-23)29-16-14-28(15-17-29)19-21-9-4-2-5-10-21/h2,4-5,8-10,13,18,20,22,24H,3,6-7,11-12,14-17,19H2,1H3,(H2,26,27,30)	ZVJFLTLRDFVZJN-UHFFFAOYSA-N				lincs	LSM-24247;	;formula	C25H36N4OS
chebi:3094				Biflorin		Biflorin	XTZWWMZDVUKEDJ-SPEJKDPOSA-N	Cc1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1	InChI=1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3/t9-,12-,14+,15-,16+/m1/s1	354.309	C16H18O9				cas	89701-85-9;	;kegg	C08996;	;knapsack	C00002417;	;formula	C16H18O9
chebi:24547		chebi:5698		hexadecenal		hexadecenals		chebi:61870		formula	
chebi:130673				1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-(4-methylphenyl)sulfonyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-butanone		497.609	FYGQAXXLYGAJET-JOCHJYFZSA-N	CCCC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)S(=O)(=O)C5=CC=C(C=C5)C	C26H31N3O5S	InChI=1S/C26H31N3O5S/c1-4-5-23(31)28-14-26(15-28)16-29(35(32,33)19-9-6-17(2)7-10-19)22(13-30)25-24(26)20-11-8-18(34-3)12-21(20)27-25/h6-12,22,27,30H,4-5,13-16H2,1-3H3/t22-/m1/s1				lincs	LSM-42222;	;formula	C26H31N3O5S
chebi:83426				(E)-dimethomorph		(2E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(morpholin-4-yl)prop-2-en-1-one	Dimethomorph E	C21H22ClNO4	InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+	387.85700	QNBTYORWCCMPQP-NBVRZTHBSA-N	COc1ccc(cc1OC)C(=C\\C(=O)N1CCOCC1)\\c1ccc(Cl)cc1	E-Dimethomorph		chebi:35618	chebi:51750		cas	113210-97-2;	;pmid	22902184	12033804	20623489	23496017;	;formula	C21H22ClNO4;	;reaxys	8794474
chebi:88317				naphthalene-2-carboxamide		beta-naphthylamide	JVXXKQIRGQDWOJ-UHFFFAOYSA-N	isonaphthoic amide	C12=CC=CC=C1C=CC(=C2)C(N)=O	2-naphthamide	2-naphthylamide	171.196	InChI=1S/C11H9NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13)	beta-naphthamide	C11H9NO	naphthalene-2-carboxamide		chebi:48739		cas	2243-82-5;	;reaxys	1101108;	;formula	C11H9NO
chebi:59295				beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc		Fucalpha1-4(Galbeta1-3)GlcNAcbeta	Galbeta1,3(Fucalpha1,4)GlcNAcbeta	alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosamine	beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc	6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	CFDVGUXRLQWLJX-LPHOMBEVSA-N	InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)35-16-8(4-23)33-18(31)9(21-6(2)24)17(16)36-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18+,19-,20-/m0/s1	Fuca1-4(Galb1-3)GlcNAcb	529.48960	Lewis a trisaccharide	C20H35NO15	Le(a)	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	Galbeta1-3(Fucalpha1-4)GlcNAcbeta		chebi:62265		beilstein	9105484;	;pmid	8737251	10992504	19443021	24749871	25568069;	;formula	C20H35NO15;	;reaxys	9105484
chebi:129921				(6S,7S,8R)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		447.527	InChI=1S/C26H29N3O4/c1-3-13-27-26(32)28-15-22-25(23(17-30)29(22)24(31)16-28)20-11-9-18(10-12-20)7-8-19-5-4-6-21(14-19)33-2/h4-6,9-12,14,22-23,25,30H,3,13,15-17H2,1-2H3,(H,27,32)/t22-,23+,25+/m1/s1	HWTLLAZAXGMWGF-CUYJMHBOSA-N	C26H29N3O4	CCCNC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)OC				lincs	LSM-41472;	;formula	C26H29N3O4
chebi:3789				cobalt-precorrin-6B		3,3',3'',3'''-{[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethylcorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt	954.85790	Cobalt-precorrin 6B	RFBIUXAOZAPWCC-RDKWKEIWSA-M	[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N+]1[Co--]14N5C(=CC6=[N+]1C(C[C@@]1(C)C(CC(O)=O)=C(CCC(O)=O)C(C3)=[N+]41)=C(CCC(O)=O)[C@]6(C)CC(O)=O)[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C	InChI=1S/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,25,39H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-1/t23-,25+,39-,40-,41+,42+,43+,44+;/m1./s1	Cobalt-dihydro-precorrin 6	C44H55CoN4O16		chebi:33906		kegg	C11543;	;metacyc	CPD-9044;	;formula	C44H55CoN4O16
chebi:131110				[(1S)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-phenylmethanone		InChI=1S/C27H31N3O3/c1-28-22-12-20(33-2)10-11-21(22)24-25(28)23(14-31)29(13-18-8-9-18)15-27(24)16-30(17-27)26(32)19-6-4-3-5-7-19/h3-7,10-12,18,23,31H,8-9,13-17H2,1-2H3/t23-/m1/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)C5=CC=CC=C5)CC6CC6)CO	445.554	MPDABBVNLDGYJJ-HSZRJFAPSA-N	C27H31N3O3				lincs	LSM-42658;	;formula	C27H31N3O3
chebi:78034				12(R)-HPETE methyl ester		1-O-methyl (5Z,8Z,10E,12R,14Z)-hydroperoxyiecosatetraenoate	BCEKIAHCCATNGN-MSTIVACSSA-N	350.49230	methyl (5Z,8Z,10E,12R,14Z)-hydroperoxyicosatetraenoate	C21H34O4	InChI=1S/C21H34O4/c1-3-4-5-6-11-14-17-20(25-23)18-15-12-9-7-8-10-13-16-19-21(22)24-2/h8-12,14-15,18,20,23H,3-7,13,16-17,19H2,1-2H3/b10-8-,12-9-,14-11-,18-15+/t20-/m1/s1	methyl (5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate	CCCCC\\C=C/C[C@@H](OO)\\C=C\\C=C/C\\C=C/CCCC(=O)OC		chebi:61051	chebi:4986		formula	C21H34O4
chebi:79686				4,4'-(2-Ethyl-1-butenylidene)diphenol		CCC(CC)=C(c1ccc(O)cc1)c1ccc(O)cc1	InChI=1S/C18H20O2/c1-3-13(4-2)18(14-5-9-16(19)10-6-14)15-7-11-17(20)12-8-15/h5-12,19-20H,3-4H2,1-2H3	C18H20O2	268.35020	AWIVCGHUJHEQNV-UHFFFAOYSA-N	1,1-Bis(4-hydroxyphenyl)-2-ethyl-1-butene				kegg	C15168;	;formula	C18H20O2
chebi:17764		chebi:1030	chebi:11483		2-C-methyl-D-erythritol 4-(dihydrogen phosphate)		C[C@](O)(CO)[C@H](O)COP(O)(O)=O	2-C-Methyl-D-erythritol 4-phosphate	216.12628	InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/t4-,5+/m1/s1	(2R,3S)-2,3,4-trihydroxy-3-methylbutyl dihydrogen phosphate	C5H13O7P	XMWHRVNVKDKBRG-UHNVWZDZSA-N				kegg	C11434;	;knapsack	C00007297;	;formula	C5H13O7P
chebi:73322				1-(alk-1-enyl)-sn-glycerol		OC[C@H](O)COC=C[*]	1-O-(alk-1-enyl)-sn-glycerol	C5H9O3R		chebi:52569		kegg	C15645;	;formula	C5H9O3R
chebi:119244				LSM-30693		C30H40N4O4	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC(C)C)C4=CC=CC=C4N2C)[C@H](C)CO	OXCUXFUTEKJJPF-UZINWLIJSA-N	InChI=1S/C30H40N4O4/c1-19(2)31-30(37)32(5)16-26-20(3)15-34(21(4)17-35)29(36)28-27(23-12-8-7-11-22(23)18-38-26)24-13-9-10-14-25(24)33(28)6/h7-14,19-21,26,35H,15-18H2,1-6H3,(H,31,37)/t20-,21+,26-/m0/s1	520.664		chebi:46867		lincs	LSM-30693;	;formula	C30H40N4O4
chebi:10580				gamma-undecanolactone		2(3H)-Furanone, 5-heptyldihydro-	C11H20O2	CCCCCCC[C@H]1CCC(=O)O1	gamma-Undecalactone	184.276	PHXATPHONSXBIL-JTQLQIEISA-N	InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1		chebi:22950		cas	104-67-6;	;kegg	C08571;	;knapsack	C00001329;	;formula	C11H20O2
chebi:37482				2-hydroxyanthraquinone		2-hydroxy-9,10-anthracenedione	GCDBEYOJCZLKMC-UHFFFAOYSA-N	224.21152	Oc1ccc2C(=O)c3ccccc3C(=O)c2c1	2-hydroxy-9,10-anthraquinone	2-hydroxyanthra-9,10-quinone	InChI=1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H	2-hydroxyanthraquinone	2-hydroxyanthracene-9,10-dione	C14H8O3	beta-hydroxyanthraquinone		chebi:37483		cas	605-32-3;	;beilstein	1877960;	;formula	C14H8O3
chebi:50749		chebi:31335	chebi:43947		calcipotriol		calcipotriol	InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1	(1S,3R,5Z,7E,22E,24S)-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol	Daivonex	CALCIPOTRIOL	412.606	Calcipotriene	C27H40O3	LWQQLNNNIPYSNX-UROSTWAQSA-N	[C@@H]1(C[C@@H](C/C(/C1=C)=C/C=C\\2/[C@]3([C@](CCC2)([C@](CC3)([C@@H](/C=C/[C@@H](O)C4CC4)C)[H])C)[H])O)O	Dovonex	Calcipotriol		chebi:35681		pdbechem	MC9;	;kegg	D01125;	;hmdb	HMDB15567;	;formula	412.606	C27H40O3;	;lipid_maps_instance	LMST03020106;	;cas	112965-21-6;	;drugbank	DB02300;	;pmid	25561873	25355140	7994616	25574190	23621170	24788893	24286371	24592364	25484388	24419155	26081515	24593129	24090798	25592908	25027750	25904071	23441902	24907534	26224733	24533503	24670691;	;patent	WO8700834	US4866048;	;reaxys	5309193
chebi:50005				trans-stilbene oxide		TSO	trans-2,3-Diphenyloxirane	trans-Stilbene epoxide	rel-(2R,3R)-2,3-diphenyloxirane	trans-alpha,alpha'-epoxybibenzyl	C14H12O	trans-1,2-Diphenylethylene oxide		chebi:50006		cas	1439-07-2;	;formula	C14H12O
chebi:97316				(2S,3R,4S)-2-cyano-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide		C21H22FN3O2	GQNJFXBZXQABNJ-VAMGGRTRSA-N	367.417	CC(C)NC(=O)N1[C@@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CC=C(C=C3)F)CO	InChI=1S/C21H22FN3O2/c1-13(2)24-21(27)25-18(11-23)20(19(25)12-26)16-5-3-14(4-6-16)15-7-9-17(22)10-8-15/h3-10,13,18-20,26H,12H2,1-2H3,(H,24,27)/t18-,19-,20-/m1/s1				lincs	LSM-8695;	;formula	C21H22FN3O2
chebi:29560				cyanidin 3-O-(6-O-(E)-4-coumaroyl-beta-D-glucoside)		QAOBEOXFSUJDJL-SHPGVJHPSA-O	cyanidin 3-O-(6-O-(E)-p-coumaroyl-beta-D-glucoside)	2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside	O[C@@H]1[C@@H](COC(=O)\\C=C\\c2ccc(O)cc2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O	InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/p+1/t24-,26-,27+,28-,30-/m1/s1	Cyanidin 3-O-(6-O-p-coumaroyl)glucoside	C30H27O13	595.52760		chebi:22798	chebi:36087		kegg	C12095;	;reaxys	6556273;	;formula	C30H27O13;	;lipid_maps_instance	LMPK12010139
chebi:78741				oxidopamine		NCCc1cc(O)c(O)cc1O	oxidopamina	6-hydroxydopamine	InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2	169.17780	6-OHDA	topamine	C8H11NO3	2,4,5-trihydroxyphenethylamine	5-(2-aminoethyl)benzene-1,2,4-triol	oxidopamine	DIVDFFZHCJEHGG-UHFFFAOYSA-N	hydroxydopamine	oxidopaminum		chebi:33567		wikipedia	Oxidopamine;	;lincs	LSM-37081;	;kegg	D05294;	;hmdb	HMDB01537;	;formula	C8H11NO3;	;metacyc	CPD-7666;	;pmid	24277157	22789904	24333330	23358137	23670213	12486162	23959789	24885281	8255370;	;reaxys	2211011
chebi:34116				(9Z)-1-O-octadec-9-enyl glycerol		InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3/b10-9-	1-O-Octadec-9-enyl glycerol	Selachyl alcohol	NRWMBHYHFFGEEC-KTKRTIGZSA-N	3-[(9Z)-octadec-9-en-1-yloxy]propane-1,2-diol	342.55640	C21H42O3	CCCCCCCC\\C=C/CCCCCCCCOCC(O)CO		chebi:52575		beilstein	1912756;	;cas	34783-94-3;	;kegg	C13860;	;reaxys	1912756;	;formula	C21H42O3
chebi:99862				N-[(2S,3R)-4-[(4-fluorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide		C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@@H](CN(C)C(=O)C2=NC=CN=C2)OC	468.544	DJBLUNZOFTWTAE-JXXFODFXSA-N	InChI=1S/C21H29FN4O5S/c1-15(20(31-4)13-25(3)21(28)19-11-23-9-10-24-19)12-26(16(2)14-27)32(29,30)18-7-5-17(22)6-8-18/h5-11,15-16,20,27H,12-14H2,1-4H3/t15-,16-,20-/m1/s1	C21H29FN4O5S		chebi:35358		lincs	LSM-11241;	;formula	C21H29FN4O5S
chebi:109666				N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-4-oxo-3-(phenylmethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]acetamide		C23H21N3O4S2	InChI=1S/C23H21N3O4S2/c1-14-9-17-21(32-14)22(28)26(11-15-5-3-2-4-6-15)23(25-17)31-12-20(27)24-16-7-8-18-19(10-16)30-13-29-18/h2-8,10,14H,9,11-13H2,1H3,(H,24,27)	467.564	WGYABKZBKZPIDM-UHFFFAOYSA-N	CC1CC2=C(S1)C(=O)N(C(=N2)SCC(=O)NC3=CC4=C(C=C3)OCO4)CC5=CC=CC=C5				lincs	LSM-21094;	;formula	C23H21N3O4S2
chebi:28037		chebi:546804	chebi:21502	chebi:7110		N-acetyl-D-galactosamine		N-Acetyl-D-chondrosamine	GalNAc	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O	2-Acetamido-2-deoxy-D-galactose	OVRNDRQMDRJTHS-KEWYIRBNSA-N	N-Acetyl-D-galactosamine	221.20784	D-GalNAc	C8H15NO6	N-acetyl-D-galactosamine	InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8?/m1/s1	2-acetamido-2-deoxy-D-galactopyranose		chebi:21601	chebi:28800		cas	14215-68-0	1811-31-0;	;kegg	C01132;	;formula	C8H15NO6;	;beilstein	1429037;	;pmid	15864747	1429037	15267227	21512230	2860067	7688662	17905738;	;reaxys	1429037
chebi:83289				1-stearoyl-2-arachidonoylphosphatidate(2-)		1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoylglycero-3-phosphate(2-)	CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])([O-])=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	C41H71O8P	1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycero-3-phosphate	722.97250	InChI=1S/C41H73O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/p-2/b13-11-,19-17-,24-22-,30-28-	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoylglycero-3-phosphate(2-)	1-stearoyl-2-arachidonoylglycero-3-phosphate(2-)	AXJKOPKPNZMCIN-LGHBDAFPSA-L	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl phosphatidate(2-)	2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propyl phosphate		chebi:57739		pmid	8034597;	;formula	C41H71O8P
chebi:5054				Fibrin		Fibrin	C5H11N3O2	CNC(=O)CNC(=O)CN	BWGVNKXGVNDBDI-UHFFFAOYSA-N	145.160	InChI=1S/C5H11N3O2/c1-7-5(10)3-8-4(9)2-6/h2-3,6H2,1H3,(H,7,10)(H,8,9)		chebi:16670		cas	9001-31-4;	;kegg	C00290;	;formula	C5H11N3O2
chebi:39559				N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(2-amino-1,3-benzothiazol-6-yl)-L-prolinamide		InChI=1S/C28H35N5O4S2/c29-28-31-22-14-13-21(17-25(22)38-28)30-26(34)24-12-7-15-33(24)27(35)23(16-19-8-3-1-4-9-19)32-39(36,37)18-20-10-5-2-6-11-20/h2,5-6,10-11,13-14,17,19,23-24,32H,1,3-4,7-9,12,15-16,18H2,(H2,29,31)(H,30,34)/t23-,24+/m1/s1	N-(BENZYLSULFONYL)-3-CYCLOHEXYLALANYL-N-(2-AMINO-1,3-BENZOTHIAZOL-6-YL)PROLINAMIDE	[H]N([H])c1nc2c([H])c([H])c(N([H])C(=O)[C@@]3([H])N(C(=O)[C@]([H])(N([H])S(=O)(=O)C([H])([H])c4c([H])c([H])c([H])c([H])c4[H])C([H])([H])C4([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C([H])([H])C3([H])[H])c([H])c2s1	N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(2-amino-1,3-benzothiazol-6-yl)-L-prolinamide	569.74080	C28H35N5O4S2	HDSAIJKTEVRQHF-RPWUZVMVSA-N		chebi:46761		pdbechem	165;	;formula	C28H35N5O4S2
chebi:74100				N-[(9Z)-octadecenoyl]sphinganine		(9Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadec-9-enamide	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC\\C=C/CCCCCCCC	MJQIARGPQMNBGT-WWUCIAQXSA-N	C18:1DH Cer	N-(9Z-octadecenoyl)dihydroceramide	InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,34-35,38-39H,3-16,19-33H2,1-2H3,(H,37,40)/b18-17-/t34-,35+/m0/s1	N-(9Z-octadecenoyl)-sphinganine	Cer(d18:0/18:1(9Z))	565.95380	N-C18:1 sphinganine	N-oleoylsphinganine	C36H71NO3	N-oleoyldihydrosphingosine	N-[(9Z)-octadecenoyl]dihydrosphingosine	N-(oleoyl)dihydroceramide		chebi:31488		hmdb	HMDB11763;	;formula	C36H71NO3;	;lipid_maps_instance	LMSP02020015;	;cas	34227-83-3;	;patent	FR2894961	EP0803242;	;reaxys	1717533
chebi:104181				4-[2-[[1-(2-oxolanylmethyl)-5-phenyl-2-imidazolyl]thio]ethyl]morpholine		InChI=1S/C20H27N3O2S/c1-2-5-17(6-3-1)19-15-21-20(23(19)16-18-7-4-11-25-18)26-14-10-22-8-12-24-13-9-22/h1-3,5-6,15,18H,4,7-14,16H2	KVTXZXQSXDFEFG-UHFFFAOYSA-N	C1CC(OC1)CN2C(=CN=C2SCCN3CCOCC3)C4=CC=CC=C4	C20H27N3O2S	373.514				lincs	LSM-15545;	;formula	C20H27N3O2S
chebi:109955				1-[[(4R,5S)-8-(2-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		C25H34FN3O5S	CCCNC(=O)N(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=CC=C3F)[C@H](C)CO)C	YZGVRROAGSWMNC-PMAPCBKXSA-N	507.620	InChI=1S/C25H34FN3O5S/c1-5-12-27-25(31)28(4)15-23-17(2)14-29(18(3)16-30)35(32,33)24-11-10-19(13-22(24)34-23)20-8-6-7-9-21(20)26/h6-11,13,17-18,23,30H,5,12,14-16H2,1-4H3,(H,27,31)/t17-,18-,23-/m1/s1				lincs	LSM-21382;	;formula	C25H34FN3O5S
chebi:63119				N-[6-(DNCP-amino)hexanoyl]-beta-D-glucosamine		C19H26N4O12	502.42930	ACEVZSZSKUVYND-QLXPXKAKSA-N	2-({6-[(2-carboxy-4,6-dinitrophenyl)amino]hexanoyl}amino)-2-deoxy-beta-D-glucopyranose	InChI=1S/C19H26N4O12/c24-8-12-16(26)17(27)15(19(30)35-12)21-13(25)4-2-1-3-5-20-14-10(18(28)29)6-9(22(31)32)7-11(14)23(33)34/h6-7,12,15-17,19-20,24,26-27,30H,1-5,8H2,(H,21,25)(H,28,29)/t12-,15-,16-,17-,19-/m1/s1	OC[C@H]1O[C@@H](O)[C@H](NC(=O)CCCCCNc2c(cc(cc2[N+]([O-])=O)[N+]([O-])=O)C(O)=O)[C@@H](O)[C@@H]1O		chebi:63121	chebi:22723		pmid	4093152;	;formula	C19H26N4O12
chebi:128047				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27+,33+/m1/s1	C35H46N4O5	602.765	OANCONKVZGQSHB-XJVVAVADSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4		chebi:24995		lincs	LSM-39603;	;formula	C35H46N4O5
chebi:53781				almotriptan malate		InChI=1S/C17H25N3O2S.C4H6O5/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20;5-2(4(8)9)1-3(6)7/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)	C17H25N3O2S.C4H6O5	C21H31N3O7S	469.55200	QHATUKWEVNMHRY-UHFFFAOYSA-N	OC(CC(O)=O)C(O)=O.CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12	1-(((3-(2-(Dimethylamino)ethyl)indol-5-yl)methyl)sulfonyl)pyrrolidine malate	1-(((3-(2-(Dimethylamino)ethyl)-1H-indol-5-yl)methyl)sulfonyl)pyrrolidine hydroxybutanedioate				beilstein	11352387;	;cas	181183-52-8;	;kegg	D02825;	;formula	C17H25N3O2S.C4H6O5	C21H31N3O7S;	;drugbank	DB00918
chebi:103624				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		602.806	InChI=1S/C33H54N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24-,25-,30+/m0/s1	PLFJTCJSGHSPAZ-DNHJLFCISA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	C33H54N4O6		chebi:24995		lincs	LSM-14968;	;formula	C33H54N4O6
chebi:127816				LSM-39372		CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N(C23CN(C3)C(=O)C)C(=O)C4=NC=CN=C4)CO	RHDDCWUFKHLUPH-WOJBJXKFSA-N	C22H24N4O3	392.452	InChI=1S/C22H24N4O3/c1-3-4-16-5-7-17(8-6-16)20-19(12-27)26(21(29)18-11-23-9-10-24-18)22(20)13-25(14-22)15(2)28/h3-11,19-20,27H,12-14H2,1-2H3/t19-,20-/m1/s1				lincs	LSM-39372;	;formula	C22H24N4O3
chebi:8835				Rhodoxanthin		InChI=1S/C40H50O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-	Rhodoxanthin	562.825	CC(\\C=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C1\\C(C)=CC(=O)CC1(C)C)=C/C=C/C(C)=C/C=C1/C(C)=CC(=O)CC1(C)C	C40H50O2	VWXMLZQUDPCJPL-ZDHAIZATSA-N				cas	116-30-3;	;kegg	C08610;	;knapsack	C00003784;	;formula	C40H50O2
chebi:79347				gluconasturtiin		InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13+,14-,15+/m1/s1	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/CCC=2C=CC=CC2	423.461	1-S-[(1Z)-3-phenyl-N-(sulfooxy)propanimidoyl]-1-thio-beta-D-glucopyranose	2-Phenylethyl glucosinolate	C15H21NO9S2	CKIJIGYDFNXSET-OOMJLXHVSA-N		chebi:79342		kegg	C08417;	;hmdb	HMDB38423;	;formula	C15H21NO9S2;	;cas	499-30-9;	;pmid	24594187	24333031	23513733;	;knapsack	C00007350;	;reaxys	62656
chebi:103519				1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C32H49N5O5	583.763	YBLKRDGTGIUFGT-ZRIOWSNCSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	InChI=1S/C32H49N5O5/c1-22(2)34-32(40)35-27-10-11-29-28(17-27)31(39)37(24(4)21-38)18-23(3)30(41-16-8-7-9-25(5)42-29)20-36(6)19-26-12-14-33-15-13-26/h10-15,17,22-25,30,38H,7-9,16,18-21H2,1-6H3,(H2,34,35,40)/t23-,24-,25+,30+/m1/s1		chebi:24995		lincs	LSM-14863;	;formula	C32H49N5O5
chebi:98013				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(pyridine-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide		C24H28FN3O5	457.496	InChI=1S/C24H28FN3O5/c25-18-3-1-2-16(10-18)12-27-23(30)11-20-4-5-21-22(33-20)15-32-14-19(29)13-28(21)24(31)17-6-8-26-9-7-17/h1-3,6-10,19-22,29H,4-5,11-15H2,(H,27,30)/t19-,20-,21+,22-/m0/s1	C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)C3=CC=NC=C3)O)O[C@@H]1CC(=O)NCC4=CC(=CC=C4)F	VWRSVZSWDSMGOW-KJJMTIBFSA-N		chebi:26420	chebi:33859		lincs	LSM-9392;	;formula	C24H28FN3O5
chebi:47729				5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-(HYDROXYETHYL OXYMETHYLENEOXYMETHYL) ISOXAZOLE		InChI=1S/C21H26Cl2N2O6/c22-18-10-15(21-24-5-8-30-21)11-19(23)20(18)29-7-3-1-2-4-17-12-16(25-31-17)13-28-14-27-9-6-26/h10-12,26H,1-9,13-14H2	C21H26Cl2N2O6	2-{[(5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}isoxazol-3-yl)methoxy]methoxy}ethanol	JLSNWEWWUSOSMP-UHFFFAOYSA-N	473.34642	[H]OC([H])([H])C([H])([H])OC([H])([H])OC([H])([H])c1noc(c1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])Oc1c(Cl)c([H])c(c([H])c1Cl)C1=NC([H])([H])C([H])([H])O1	5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-(HYDROXYETHYL OXYMETHYLENEOXYMETHYL) ISOXAZOLE	5-(5-(2,6-Dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-(hydroxyethyloxymethyleneoxymethyl)isoxazole		chebi:35618		pdbechem	W42;	;kegg	C06491;	;formula	C21H26Cl2N2O6
chebi:17148		chebi:8650	chebi:14972	chebi:45092	chebi:26405		putrescine		Butane-1,4-diamine	88.15150	butylenediamine	1,4-DIAMINOBUTANE	putrescina	Putrescin	C4H12N2	Tetramethylendiamin	1,4-Butanediamine	NCCCCN	Putrescine	butane-1,4-diamine	Tetramethylenediamine	1,4-tetramethylenediamine	Putreszin	InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2	H2N(CH2)4NH2	KIDHWZJUCRJVML-UHFFFAOYSA-N	1,4-butylenediamine		chebi:35411		wikipedia	Putrescine;	;pdbechem	PUT;	;kegg	C00134;	;formula	C4H12N2;	;cas	110-60-1;	;metacyc	PUTRESCINE;	;ecmdb	ECMDB01414;	;reaxys	605282;	;beilstein	605282;	;hmdb	HMDB01414;	;ymdb	YMDB00132;	;gmelin	1715;	;drugbank	DB01917;	;knapsack	C00001428;	;pmid	24331418	24820075	18721677	22735334	24864091	16346523	12053479	15453685
chebi:91422				N-ethyl-5-(4-hydroxy-6-oxo-3-propan-2-yl-1-cyclohexa-2,4-dienylidene)-4-[4-(4-morpholinylmethyl)phenyl]-2H-isoxazole-3-carboxamide		C26H31N3O5	465.542	CCNC(=O)C1=C(C(=C2C=C(C(=CC2=O)O)C(C)C)ON1)C3=CC=C(C=C3)CN4CCOCC4	SWDZPNJZKUGIIH-UHFFFAOYSA-N	InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,28,30H,4,9-12,15H2,1-3H3,(H,27,32)				lincs	LSM-1162;	;formula	C26H31N3O5
chebi:98617				(2S,3S,4R)-1-(3-fluorobenzoyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidine-2-carbonitrile		C23H21FN2O2	376.424	InChI=1S/C23H21FN2O2/c1-15(2)6-7-16-8-10-17(11-9-16)22-20(13-25)26(21(22)14-27)23(28)18-4-3-5-19(24)12-18/h3-5,8-12,15,20-22,27H,14H2,1-2H3/t20-,21+,22+/m1/s1	CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2C#N)C(=O)C3=CC(=CC=C3)F)CO	DGEMMPDKDCWCNC-FSSWDIPSSA-N				lincs	LSM-9996;	;formula	C23H21FN2O2
chebi:92014				2-phenyl-N-[4-(2-thiazolylsulfamoyl)phenyl]-4-quinolinecarboxamide		HMTRBVUBZDRDQO-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=CC=C(C=C4)S(=O)(=O)NC5=NC=CS5	C25H18N4O3S2	InChI=1S/C25H18N4O3S2/c30-24(27-18-10-12-19(13-11-18)34(31,32)29-25-26-14-15-33-25)21-16-23(17-6-2-1-3-7-17)28-22-9-5-4-8-20(21)22/h1-16H,(H,26,29)(H,27,30)	486.569				lincs	LSM-1985;	;formula	C25H18N4O3S2
chebi:95489				(8R,9R)-9-[(dimethylamino)methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		WAHUPRWPWKVPJH-YCPHGPKFSA-N	InChI=1S/C17H31N5O3/c1-13-8-22(14(2)11-23)17(24)6-5-7-21-9-15(18-19-21)12-25-16(13)10-20(3)4/h9,13-14,16,23H,5-8,10-12H2,1-4H3/t13-,14+,16+/m1/s1	353.460	C17H31N5O3	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-6868;	;formula	C17H31N5O3
chebi:53460				all-cis-icosa-11,14,17-trienoic acid		CC\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC(O)=O	(11Z,14Z,17Z)-Icosa-11,14,17-trienoic acid	20:3, n-3,6,9 all-cis	C20H34O2	306.48280	all-cis-11,14,17-eicosatrienoic acid	(11Z,14Z,17Z)-icosa-11,14,17-trienoic acid	eicosa-11Z,14Z,17Z-trienoic acid	eicosatrienoic acid	Eicosatrienoic acid	ETA	ETE	C20:3, n-3,6,9 all-cis	all-cis-eicosa-11,14,17-trienoic acid	cis,cis,cis-11,14,17-eicosatrienoic acid	AHANXAKGNAKFSK-PDBXOOCHSA-N	11,14,17-Icosatrienoic acid	11,14,17-Eicosatrienoic acid	11c,14c,17c-Eicosatriensaeure	(Z,Z,Z)-11,14,17-eicosatrienoic acid	(11Z,14Z,17Z)-Eicosa-11,14,17-trienoic acid	11c,14c,17c-eicosatrienoic acid	InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-	all-cis-Eicosa-11,14,17-triensaeure		chebi:36036	chebi:25681		cas	17046-59-2;	;kegg	C16522;	;hmdb	HMDB60039;	;formula	C20H34O2;	;lipid_maps_instance	LMFA01030378;	;beilstein	2458494;	;reaxys	2458494;	;pmid	196185
chebi:112739				1-(3,5-dimethylphenyl)-4-(1-ethyl-2-benzimidazolyl)-2-pyrrolidinone		C21H23N3O	333.428	CCN1C2=CC=CC=C2N=C1C3CC(=O)N(C3)C4=CC(=CC(=C4)C)C	InChI=1S/C21H23N3O/c1-4-23-19-8-6-5-7-18(19)22-21(23)16-12-20(25)24(13-16)17-10-14(2)9-15(3)11-17/h5-11,16H,4,12-13H2,1-3H3	UGAKFONVINDLDV-UHFFFAOYSA-N				lincs	LSM-24149;	;formula	C21H23N3O
chebi:77120				TMP		ribothymidine 5'-phosphate	5-Methyluridine 5'-Monophosphate	ribosylthymine 5'-monophosphate	ribosylthymidine 5'-monophosphate	5-methyluridine 5'-phosphate	5-methyl-5'-uridylic acid	5-methyluridine 5'-(dihydrogen phosphate)	ribosylthymidine 5'-phosphate	ribothymidine 5'-monophosphate	rTMP	IGWHDMPTQKSDTL-JXOAFFINSA-N	InChI=1S/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1	ribosylthymine 5'-phosphate	C10H15N2O9P	ribo-TMP	5-Methyluridine monophosphate	Cc1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	338.20790	5mUMP		chebi:39457		drugbank	DB04243;	;pdbechem	5MU;	;reaxys	766231;	;formula	C10H15N2O9P
chebi:127258				N-[[(3S,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		HICHWNNNCJDVID-LQZKXZFMSA-N	InChI=1S/C32H43ClF3N3O7S/c1-21-18-39(22(2)20-40)31(42)27-17-25(37-47(43,44)26-11-8-24(33)9-12-26)10-13-28(27)46-23(3)7-5-6-16-45-29(21)19-38(4)30(41)14-15-32(34,35)36/h8-13,17,21-23,29,37,40H,5-7,14-16,18-20H2,1-4H3/t21-,22+,23-,29+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	706.215	C32H43ClF3N3O7S		chebi:24995		lincs	LSM-38818;	;formula	C32H43ClF3N3O7S
chebi:58470				apigenin-7-olate		C15H9O5	apigenin	269.22900	5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-olate	KZNIFHPLKGYRTM-UHFFFAOYSA-M	Oc1ccc(cc1)-c1cc(=O)c2c(O)cc([O-])cc2o1	InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H/p-1				beilstein	6979399;	;metacyc	CPD-431;	;formula	C15H9O5
chebi:102091				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		441.478	C23H27N3O6	InChI=1S/C23H27N3O6/c1-30-13-22(29)26-15-4-5-19-17(7-15)18-8-16(31-20(12-27)23(18)32-19)9-21(28)25-11-14-3-2-6-24-10-14/h2-7,10,16,18,20,23,27H,8-9,11-13H2,1H3,(H,25,28)(H,26,29)/t16-,18+,20-,23-/m0/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CN=CC=C4	HQZJCXNXJWTAKA-IRLNJFMJSA-N				lincs	LSM-13451;	;formula	C23H27N3O6
chebi:38268				borinic acid		borinic acid	BH2(OH)	boranol	InChI=1S/BH3O/c1-2/h2H,1H2	UYANAUSDHIFLFQ-UHFFFAOYSA-N	29.83422	BH3O	dihydridohydroxidoboron	hydroxyborane	[H]OB([H])[H]		chebi:38270		gmelin	141192;	;formula	BH3O;	;reaxys	13191938
chebi:108034				6-(7,8-dimethoxy-1-methyl-3-phenyl-2H-pyrazolo[3,4-c]isoquinolin-5-ylidene)-1-cyclohexa-2,4-dienone		C25H21N3O3	411.453	CC1=C2C3=CC(=C(C=C3C(=C4C=CC=CC4=O)N=C2N(N1)C5=CC=CC=C5)OC)OC	OMMMRDXCHAHUPC-UHFFFAOYSA-N	InChI=1S/C25H21N3O3/c1-15-23-18-13-21(30-2)22(31-3)14-19(18)24(17-11-7-8-12-20(17)29)26-25(23)28(27-15)16-9-5-4-6-10-16/h4-14,27H,1-3H3				lincs	LSM-19411;	;formula	C25H21N3O3
chebi:108086				2-[(3-ethyl-4-methyl-2-oxo-1-benzopyran-7-yl)oxy]acetic acid methyl ester		276.285	C15H16O5	CCC1=C(C2=C(C=C(C=C2)OCC(=O)OC)OC1=O)C	InChI=1S/C15H16O5/c1-4-11-9(2)12-6-5-10(19-8-14(16)18-3)7-13(12)20-15(11)17/h5-7H,4,8H2,1-3H3	PGEDVTVDANJKKT-UHFFFAOYSA-N				lincs	LSM-19463;	;formula	C15H16O5
chebi:106703				4-fluoro-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C27H34FN3O5	InChI=1S/C27H34FN3O5/c1-6-25(32)31-14-17(2)24(35-5)15-30(4)27(34)22-12-11-21(13-23(22)36-16-18(31)3)29-26(33)19-7-9-20(28)10-8-19/h7-13,17-18,24H,6,14-16H2,1-5H3,(H,29,33)/t17-,18+,24-/m0/s1	499.575	CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@H]1C)C)OC)C	UMCPMTYKFZLTFT-RHGYRFJNSA-N		chebi:24995		lincs	LSM-18061;	;formula	C27H34FN3O5
chebi:7570				nigerose		C12H22O11	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12-/m1/s1	nigerose	3-O-alpha-D-glucopyranosyl-D-glucopyranose	alpha-D-Glup-(1->3)-D-Glup	QIGJYVCQYDKYDW-NSYYTRPSSA-N	alpha-D-glucopyranosyl-(1->3)-D-glucopyranose	OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	alpha-D-Glup-(1->3)-D-Glu	342.29650	Sakebiose	Nigerose				wikipedia	Nigerose;	;pdbechem	NGR;	;kegg	C01518;	;formula	C12H22O11;	;cas	497-48-3;	;metacyc	3-BETA-D-GLUCOSYLGLUCOSE;	;pmid	2526680	20502833	15511231	21808968	20493171	22277537	21927828;	;reaxys	1292732
chebi:130279				(6R,7S,8S)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-[oxo(2-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		417.501	PXGCQOQEEDCUOW-ZDXQCDESSA-N	CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=CC=N4	InChI=1S/C25H27N3O3/c1-17(2)6-5-7-18-9-11-19(12-10-18)24-21-14-27(15-23(30)28(21)22(24)16-29)25(31)20-8-3-4-13-26-20/h3-4,8-13,17,21-22,24,29H,6,14-16H2,1-2H3/t21-,22+,24-/m0/s1	C25H27N3O3				lincs	LSM-41828;	;formula	C25H27N3O3
chebi:93402				1-[2-[[(3-chloro-4-methoxyanilino)-oxomethyl]amino]-2-methyl-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester		C20H28ClN3O5	CCOC(=O)C1CCN(CC1)C(=O)C(C)(C)NC(=O)NC2=CC(=C(C=C2)OC)Cl	UPHKKUIXSHQDEA-UHFFFAOYSA-N	InChI=1S/C20H28ClN3O5/c1-5-29-17(25)13-8-10-24(11-9-13)18(26)20(2,3)23-19(27)22-14-6-7-16(28-4)15(21)12-14/h6-7,12-13H,5,8-11H2,1-4H3,(H2,22,23,27)	425.907		chebi:51569		lincs	LSM-3791;	;formula	C20H28ClN3O5
chebi:92543				6,8-dimethyl-N-[4-[(5-methyl-3-isoxazolyl)sulfamoyl]phenyl]-2-(2-pyridinyl)-4-quinolinecarboxamide		513.570	InChI=1S/C27H23N5O4S/c1-16-12-17(2)26-21(13-16)22(15-24(30-26)23-6-4-5-11-28-23)27(33)29-19-7-9-20(10-8-19)37(34,35)32-25-14-18(3)36-31-25/h4-15H,1-3H3,(H,29,33)(H,31,32)	NYYDIRAMLLWGJX-UHFFFAOYSA-N	C27H23N5O4S	CC1=CC(=C2C(=C1)C(=CC(=N2)C3=CC=CC=N3)C(=O)NC4=CC=C(C=C4)S(=O)(=O)NC5=NOC(=C5)C)C				lincs	LSM-2679;	;formula	C27H23N5O4S
chebi:90985				(20S,24R)-dihydroxyvitamin D3		C27H44O3	VKWNWFUXGYTMCJ-KQQGDWFJSA-N	(3S,5Z,7E,24R)-9,10-secocholesta-5,7,10-triene-3,20,24-triol	20S,24R-dihydroxycholecalciferol	20S,24R(OH)2D3	InChI=1S/C27H44O3/c1-18(2)24(29)14-16-27(5,30)25-13-12-23-20(7-6-15-26(23,25)4)9-10-21-17-22(28)11-8-19(21)3/h9-10,18,22-25,28-30H,3,6-8,11-17H2,1-2,4-5H3/b20-9+,21-10-/t22-,23-,24+,25-,26-,27-/m0/s1	416.637	C1[C@]2([C@](/C(=C/C=C/3\\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC[C@H](C(C)C)O)O)[H])[H])C				pmid	25727742	26367019;	;formula	C27H44O3
chebi:77081				3-oxohexadecanedioyl-CoA(5-)		C37H57N7O20P3S	1044.87200	3-ketohexadecanedioyl-coenzyme A(5-)	3-ketohexadecanedioyl-CoA(5-)	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[15-carboxylato-3-oxopentadecananoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	3-oxo-C16:0-DCA-CoA (5-)	InChI=1S/C37H62N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-23,25,30-32,36,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/p-5/t25-,30-,31-,32+,36-/m1/s1	3-oxohexadecanedioyl-coenzyme A(5-)	IXGAITYGUGEYTF-CCAJQFMUSA-I	3-oxohexadecanedioyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCC([O-])=O				formula	C37H57N7O20P3S
chebi:62377				UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose(2-)		UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose	XBILTLYIKDPORV-BFGNOKPYSA-L	uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulosyl) diphosphate]	587.32250	InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8+,10+,12+,13-,14+,15+,16+/m0/s1	C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@H](O)C1=O	C17H23N3O16P2				formula	C17H23N3O16P2
chebi:40194				6-ethyl-5-[1-(3-methoxypropyl)-1,2,3,4-tetrahydroquinolin-7-yl]-N(4)-(2-phenylethyl)pyrimidine-2,4-diamine		[H]N([H])c1nc(N([H])C([H])([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c(-c2c([H])c([H])c3c(c2[H])N(C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])c(n1)C([H])([H])C([H])([H])[H]	InChI=1S/C27H35N5O/c1-3-23-25(26(31-27(28)30-23)29-15-14-20-9-5-4-6-10-20)22-13-12-21-11-7-16-32(24(21)19-22)17-8-18-33-2/h4-6,9-10,12-13,19H,3,7-8,11,14-18H2,1-2H3,(H3,28,29,30,31)	C27H35N5O	6-ETHYL-5-[1-(3-METHOXYPROPYL)-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]-N~4~-(2-PHENYLETHYL)PYRIMIDINE-2,4-DIAMINE	DGNIHJBLLNEWQZ-UHFFFAOYSA-N	6-ethyl-5-[1-(3-methoxypropyl)-1,2,3,4-tetrahydroquinolin-7-yl]-N~4~-(2-phenylethyl)pyrimidine-2,4-diamine	445.59990				pdbechem	6IG;	;formula	C27H35N5O
chebi:29063		chebi:11029	chebi:375	chebi:18732		L-mimosine		C1=C(C(C=CN1C[C@@H](C(O)=O)N)=O)O	InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1	(S)-2-amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate	C8H10N2O4	WZNJWVWKTVETCG-YFKPBYRVSA-N	(2S)-2-amino-3-(3-hydroxy-4-oxopyridin-1(4H)-yl)propanoic acid	L-Mimosine	(S)-2-Amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate	198.176		chebi:83822		wikipedia	Mimosine;	;kegg	C04771;	;hmdb	HMDB15188;	;formula	C8H10N2O4;	;cas	500-44-7;	;reaxys	86165;	;knapsack	C00001383;	;pmid	15938198	12797899
chebi:112477				1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C23H34N6O4/c1-17-12-29(18(2)15-30)22(31)10-7-11-28-13-20(25-26-28)16-33-21(17)14-27(3)23(32)24-19-8-5-4-6-9-19/h4-6,8-9,13,17-18,21,30H,7,10-12,14-16H2,1-3H3,(H,24,32)/t17-,18-,21+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3)N=N2)[C@H](C)CO	C23H34N6O4	458.555	HYHIJLYQTCYSKX-OPYAIIAOSA-N		chebi:24995		lincs	LSM-23889;	;formula	C23H34N6O4
chebi:9144				silibinin		(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-chromen-4-one	C25H22O10	482.43620	Silybin	Silibinine	SEBFKMXJBCUCAI-HKTJVKLFSA-N	[H][C@@]1(Oc2cc(ccc2O[C@@H]1CO)[C@@]1([H])Oc2cc(O)cc(O)c2C(=O)[C@@H]1O)c1ccc(O)c(OC)c1	silibininum	silibinina	Flavobin	Karsil	InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1	Silymarin	Silibinin	silibinine	silibinin		chebi:35618		wikipedia	Silibinin;	;kegg	D08515	C07610;	;hmdb	HMDB30583;	;formula	C25H22O10;	;cas	22888-70-6;	;patent	CN102727484;	;pmid	22555054	22086675	23073223	22899727	23357565	23402882;	;knapsack	C00001003;	;reaxys	1632852
chebi:67507				19-Z-Gardfloramine-9-O-beta-D-glucopyranoside, (rel)-		ZXOASSJPZSDCOJ-JDVSSZFKSA-N	[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\\C1=C/COC)=Nc1cc2OCOc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c41	544.55040	C27H32N2O10	InChI=1S/C27H32N2O10/c1-34-3-2-11-7-29-15-6-27-18(29)4-12(11)13(15)9-35-26(27)28-14-5-16-23(37-10-36-16)24(19(14)27)39-25-22(33)21(32)20(31)17(8-30)38-25/h2,5,12-13,15,17-18,20-22,25,30-33H,3-4,6-10H2,1H3/b11-2+/t12-,13-,15-,17+,18-,20+,21-,22+,25-,27-/m0/s1				pmid	21425787;	;formula	C27H32N2O10
chebi:87221				flavianic acid		FCQJEPASRCXVCB-UHFFFAOYSA-N	C10H6N2O8S	Oc1c(cc([N+]([O-])=O)c2ccc(cc12)S(O)(=O)=O)[N+]([O-])=O	2,4-Dinitronaphtholsulfonic acid	Naphthol Yellow	InChI=1S/C10H6N2O8S/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17/h1-4,13H,(H,18,19,20)	2,4-Dinitro-1-naphthol-7-sulfonic acid	314.22800	8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid		chebi:36336		cas	483-84-1;	;pmid	11506894	11471045;	;formula	C10H6N2O8S;	;reaxys	2708476
chebi:20630				5-sulfonatosalicylate		5-sulfosalicylate		chebi:36086		um-bbd_compid	c0324
chebi:71861				phosphatidylethanolamine O-40:1 zwitterion		phosphatidylethanolamine(O-40:1)	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	786.1565	C45H88NO7P	PE(O-40:1)	PE O-40:1		chebi:68488		formula	C45H88NO7P
chebi:88517				PS(20:3(8Z,11Z,14Z)/18:0)		PSer(20:3n6/18:0)	Phosphatidylserine(20:3n6/18:0)	PSer(20:3/18:0)	[H][C@](COP(OC[C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N	PS(20:3w6/18:0)	PSer(38:3)	814.082	Phosphatidylserine(20:3w6/18:0)	1-Homo-gamma-linolenoyl-2-stearoyl-sn-glycero-3-phosphoserine	Phosphatidylserine(20:3/18:0)	PS(38:3)	PSer(20:3w6/18:0)	PS(20:3/18:0)	(2S)-2-amino-3-({hydroxy[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid	1-Homo-g-linolenoyl-2-stearoyl-sn-glycero-3-phosphoserine	C44H80NO10P	InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,40-41H,3-10,12,14-16,18,20-21,24-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,19-17-,23-22-/t40-,41+/m1/s1	HSHHRUKTYXRZMP-FXYHNKMMSA-N	Phosphatidylserine(38:3)	PS(20:3n6/18:0)		chebi:18303		hmdb	HMDB12422;	;pmid	20671299;	;formula	C44H80NO10P
chebi:72034				N-tricontanoyl-4-hydroxyicosasphinganine		PHC-B 20:0/30:0	LKNMJLMMKAVYCN-ITVUJDHZSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC	N-(tricontanoyl)icosaphytosphingosine	Cer(t20:0/30:0)	N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]triacontanamide	780.34120	C50H101NO4	InChI=1S/C50H101NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-49(54)51-47(46-52)50(55)48(53)44-42-40-38-36-34-32-18-16-14-12-10-8-6-4-2/h47-48,50,52-53,55H,3-46H2,1-2H3,(H,51,54)/t47-,48+,50-/m0/s1	N-tricontanoyl-4-hydroxyeicosaphytosphinganine		chebi:71985		formula	C50H101NO4
chebi:27607		chebi:9581	chebi:43365	chebi:27006		thymol		6-isopropyl-m-cresol	5-METHYL-2-(1-METHYLETHYL)PHENOL	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3	CC(C)c1ccc(C)cc1O	Thymol	1-hydroxy-5-methyl-2-isopropylbenzene	C10H14O	2-isopropyl-5-methylphenol	MGSRCZKZVOBKFT-UHFFFAOYSA-N	5-methyl-2-isopropylphenol	6-isopropyl-3-methylphenol	3-p-cymenol	150.21756	5-methyl-2-(propan-2-yl)phenol				pdbechem	IPB;	;kegg	D01039	C09908;	;formula	C10H14O;	;lipid_maps_instance	LMPR0102090029;	;cas	89-83-8;	;drugbank	DB02513;	;knapsack	C00000155
chebi:76004				dimethyl fumarate		C6H8O4	144.12530	LDCRTTXIJACKKU-ONEGZZNKSA-N	trans-1,2-Ethylenedicarboxylic acid dimethyl ester	COC(=O)\\C=C\\C(=O)OC	trans-Butenedioic acid dimethyl ester	dimethyl (2E)-but-2-enedioate	1,2-bis(methoxycarbonyl)-trans-ethylene	Tecfidera	Dimethyl trans-ethylenedicarboxylate	(E)-But-2-enedioic acid dimethyl ester	InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+	Fumaric acid, dimethyl ester		chebi:51702	chebi:25248		wikipedia	Dimethyl_fumarate;	;kegg	D03846;	;hmdb	HMDB31257;	;formula	C6H8O4;	;patent	US2008089861	WO2011100589;	;cas	624-49-7;	;drugbank	DB08908;	;reaxys	774590;	;pmid	24131282	24061646	23946617
chebi:115855				N-[(5S,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		XSLDIBSITHUXPL-QEEYODRMSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C	InChI=1S/C22H33N3O6/c1-14-10-25(16(3)26)15(2)12-31-19-9-17(23-21(27)13-29-5)7-8-18(19)22(28)24(4)11-20(14)30-6/h7-9,14-15,20H,10-13H2,1-6H3,(H,23,27)/t14-,15+,20-/m1/s1	C22H33N3O6	435.515		chebi:24995		lincs	LSM-27312;	;formula	C22H33N3O6
chebi:43971				9-(2-deoxy-beta-D-ribofuranosyl)-6-methyl-9H-purine		SJXRKKYXNZWKDB-DJLDLDEBSA-N	[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c(nc([H])nc23)C([H])([H])[H])C([H])([H])[C@]1([H])O[H]	InChI=1S/C11H14N4O3/c1-6-10-11(13-4-12-6)15(5-14-10)9-2-7(17)8(3-16)18-9/h4-5,7-9,16-17H,2-3H2,1H3/t7-,8+,9+/m0/s1	C11H14N4O3	250.25402	9-(2-DEOXY-BETA-D-RIBOFURANOSYL)-6-METHYLPURINE	9-(2-deoxy-beta-D-erythro-pentofuranosyl)-6-methyl-9H-purine		chebi:19254		pdbechem	MDR;	;formula	C11H14N4O3
chebi:79460				m-(beta-Acetyl-alpha-ethyl-p-hydroxyphenethyl)benzoic acid		312.35970	InChI=1S/C19H20O4/c1-3-17(14-5-4-6-15(11-14)19(22)23)18(12(2)20)13-7-9-16(21)10-8-13/h4-11,17-18,21H,3H2,1-2H3,(H,22,23)	SQTDYMQRTGUSGR-UHFFFAOYSA-N	C19H20O4	CCC(C(C(C)=O)c1ccc(O)cc1)c1cccc(c1)C(O)=O				kegg	C14935;	;formula	C19H20O4
chebi:118782				2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		InChI=1S/C22H33N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-6,16,18-20,26H,7-15H2,1H3,(H,23,27)(H,24,28)/t16-,18+,19-,20+/m1/s1	C22H33N3O5	VZQKOZAJNGTVKC-MDNKFWRPSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3	419.515		chebi:22475		lincs	LSM-30231;	;formula	C22H33N3O5
chebi:79740				8-Hydroxy-3,4,6-trichlorodibenzofuran		YLPGDDLRALHEGY-UHFFFAOYSA-N	C12H5Cl3O2	InChI=1S/C12H5Cl3O2/c13-8-2-1-6-7-3-5(16)4-9(14)11(7)17-12(6)10(8)15/h1-4,16H	4,6,7-Trichloro-2-dibenzofuranol	Oc1cc(Cl)c2oc3c(Cl)c(Cl)ccc3c2c1	287.52600				kegg	C15238;	;formula	C12H5Cl3O2
chebi:107323				4-acetamidobenzenesulfonic acid [2-(1-piperidinyl)phenyl] ester		YKTZHRNETIQRCP-UHFFFAOYSA-N	374.456	InChI=1S/C19H22N2O4S/c1-15(22)20-16-9-11-17(12-10-16)26(23,24)25-19-8-4-3-7-18(19)21-13-5-2-6-14-21/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,20,22)	C19H22N2O4S	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2N3CCCCC3				lincs	LSM-18677;	;formula	C19H22N2O4S
chebi:83640				dimethenamid-P		JLYFCTQDENRSOL-VIFPVBQESA-N	InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3/t9-/m0/s1	(+)-dimethenamid	(S)-dimethenamid	2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]acetamide	COC[C@H](C)N(C(=O)CCl)c1c(C)csc1C	C12H18ClNO2S	275.79500		chebi:83638		cas	163515-14-8;	;pesticides	dimethenamid-p;	;reaxys	8319839;	;formula	C12H18ClNO2S
chebi:114003				(2S)-2-[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		CCCN(C)C[C@@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CCC3CCCC3)[C@@H](C)CO)C	InChI=1S/C26H40N2O4S/c1-5-15-27(4)18-25-20(2)17-28(21(3)19-29)33(30,31)26-14-13-23(16-24(26)32-25)12-8-11-22-9-6-7-10-22/h13-14,16,20-22,25,29H,5-7,9-11,15,17-19H2,1-4H3/t20-,21-,25+/m0/s1	C26H40N2O4S	476.674	LJUASEIATGHWBE-STWLZBDKSA-N		chebi:35618		lincs	LSM-25435;	;formula	C26H40N2O4S
chebi:68253				platencin A3		InChI=1S/C24H27NO7/c1-12-13-5-9-24(21(12)30)10-6-17(27)23(2,16(24)11-13)8-7-18(28)25-19-15(26)4-3-14(20(19)29)22(31)32/h3-4,6,10,13,16,21,26,29-30H,1,5,7-9,11H2,2H3,(H,25,28)(H,31,32)/t13-,16-,21-,23-,24-/m0/s1	C24H27NO7	[H][C@]12CC[C@@]3(C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(O)=O)c4O)[C@]3([H])C1)[C@@H](O)C2=C	FHLUNOXZZMCXBM-GFZIYMICSA-N	441.47370	2,4-dihydroxy-3-({3-[(2S,4S,4aS,8S,8aR)-4-hydroxy-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid		chebi:35681	chebi:23778	chebi:29347	chebi:3992		reaxys	20323716;	;formula	C24H27NO7;	;pmid	21214253
chebi:79552				3,6-Dimethoxyestra-1,3,5(10),6,8-pentaene-17beta-carboxylic acid methyl ester		RJVUHVSRJUDNRA-JQVVWYNYSA-N	C22H26O4	COC(=O)[C@H]1CC[C@H]2c3cc(OC)c4cc(OC)ccc4c3CC[C@]12C	354.43940	InChI=1S/C22H26O4/c1-22-10-9-15-14-6-5-13(24-2)11-17(14)20(25-3)12-16(15)18(22)7-8-19(22)21(23)26-4/h5-6,11-12,18-19H,7-10H2,1-4H3/t18-,19+,22-/m0/s1				kegg	C15030;	;formula	C22H26O4
chebi:104777				N-[(3R,9R,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4	C35H44N4O6	InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26-,32+/m1/s1	IDICBOGPMQOFGC-ZYMMPZCLSA-N	616.748		chebi:24995		lincs	LSM-16140;	;formula	C35H44N4O6
chebi:116785				2-(2,4-dichlorophenyl)-3-(phenylmethyl)-1,2-dihydroquinazolin-4-one		InChI=1S/C21H16Cl2N2O/c22-15-10-11-16(18(23)12-15)20-24-19-9-5-4-8-17(19)21(26)25(20)13-14-6-2-1-3-7-14/h1-12,20,24H,13H2	383.271	JXYJXIFBZNKALM-UHFFFAOYSA-N	C21H16Cl2N2O	C1=CC=C(C=C1)CN2C(NC3=CC=CC=C3C2=O)C4=C(C=C(C=C4)Cl)Cl				lincs	LSM-28237;	;formula	C21H16Cl2N2O
chebi:48811		chebi:48810	chebi:39253		(R)-chloroquine		(-)-chloroquine	(R)-(-)-chloroquine	(R)-N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine	(-)-N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine	CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12	WHTVZRBIWZFKQO-CQSZACIVSA-N	N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE	319.87196	(4R)-N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine	InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m1/s1	C18H26ClN3	(4R)-N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine		chebi:3638		cas	58175-87-4;	;beilstein	5051460;	;pdbechem	CLQ;	;formula	C18H26ClN3	319.87196
chebi:68610				linagliptin		CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1	C25H28N8O2	Tradjenta	472.54220	linagliptin	InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1	BI 1356	LTXREWYXXSTFRX-QGZVFWFLSA-N	(R)-8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(4-methylquinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione	8-[(3R)-3-aminopiperidin-1-yl]-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione				wikipedia	Linagliptin;	;pdbechem	356;	;kegg	D09566;	;formula	C25H28N8O2;	;cas	668270-12-0;	;patent	US2012165525	WO2004018468	WO2010072776	WO2006048427	EP1852108	US2007259900	WO2009022008	EP246874;	;pmid	22761275	21340661	21084763	22748821	21913883	22804249	21053992	20497745	22879795	22651241	21680988	22318932	20637971	21443284	22493041	21714581	22268497	21205122	21410628	22022857	22816729	22242621	20875371	22926098	21543033	21603986	22939034	19476474	19732457	21681003	21701440	22498683	22997980	22420306	21803422	22440191	21781152	22541836	22145698	21642558	22143285	22568694	20538719	21114605	22986920	22234149	22177783	22346314	22340363	23033241	21306414	22198311	21752782	19771584	21723606	22149370	20086031	22913735	22587735	22217485	21883034	21672124	22974280	19947894	19777398	22356132	21059094	22691164	21916836	20160157	22761701	19552619	22482239	21352464;	;reaxys	11300181
chebi:52598				ganglioside GA2 II3-sulfate		ganglioside GA2 II3-sulfates	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-3-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	C39H69N2O21SR	949.06500	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O		chebi:36508		formula	C39H69N2O21SR
chebi:60167				alpha-D-Gal-(1->6)-alpha-D-Gal-(1->6)-beta-D-Glc-(1<->2)-Fru		D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-beta-D-glucopyranoside	InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21-,22-,23+,24?/m1/s1	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	UQZIYBXSHAGNOE-XDWLJIHOSA-N	666.57770	alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-beta-D-Glcp-(1<->2)-Fruf	C24H42O21				pmid	19913595;	;formula	C24H42O21
chebi:128377				(4S,7S)-4-[(4-methoxyphenyl)methyl]-7-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		420.505	C24H28N4O3	InChI=1S/C24H28N4O3/c1-30-23-9-7-19(8-10-23)13-20-11-12-28-15-22(26-27-28)17-31-16-21(25-24(20)29)14-18-5-3-2-4-6-18/h2-10,15,20-21H,11-14,16-17H2,1H3,(H,25,29)/t20-,21+/m1/s1	DGLSYQHHAPLUOV-RTWAWAEBSA-N	COC1=CC=C(C=C1)C[C@H]2CCN3C=C(COC[C@@H](NC2=O)CC4=CC=CC=C4)N=N3		chebi:24995		lincs	LSM-39932;	;formula	C24H28N4O3
chebi:92547				2-[(6-methyl-1,3-benzoxazol-2-yl)amino]-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one		C20H22N4O2	CC1=CC2=C(C=C1)N=C(O2)NC3=NC4(CCCC4)C5=C(N3)CCCC5=O	ROBCWOKJNCDQED-UHFFFAOYSA-N	350.415	InChI=1S/C20H22N4O2/c1-12-7-8-13-16(11-12)26-19(22-13)23-18-21-14-5-4-6-15(25)17(14)20(24-18)9-2-3-10-20/h7-8,11H,2-6,9-10H2,1H3,(H2,21,22,23,24)				lincs	LSM-2683;	;formula	C20H22N4O2
chebi:30062				sodium hexacyanoferrate(3-)		trisodium hexacyanidoferrate	InChI=1S/6CN.Fe.3Na/c6*1-2;;;;/q;;;;;;-3;3*+1	sodium hexacyanidoferrate(3-)	sodium hexacyanidoferrate(III)	sodium hexacyanoferrate(3-)	280.91895	BGUMNKICOFGUCP-UHFFFAOYSA-N	Na3[Fe(CN)6]	sodium ferricyanide	sodium hexacyanoferrate(III)	C6FeN6Na3	trisodium hexacyanoferrate	[Na+].[Na+].[Na+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N	Natriumhexazyanoferrat(III)				cas	14217-21-1;	;formula	C6FeN6Na3
chebi:76952				syn-copalol		syn-labda-8(17),13E-dien-15-ol	(+)-9,10-syn-labda-8(17),13E-dien-15-ol	NERNKRPBSOBEHC-HZEYQZKKSA-N	syn-copalol	290.48340	C20H34O	InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18+,20-/m1/s1	(+)-9,10-syn-copalol	C\\C(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO	(2E)-3-methyl-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-2-en-1-ol		chebi:15734		metacyc	CPD-14033;	;pmid	21290071;	;formula	C20H34O;	;reaxys	5479844
chebi:112856				N-[1-[(4-chlorophenyl)methyl]-5-methyl-3-pyrazolyl]-5-(2,5-dimethoxyphenyl)-3-isoxazolecarboxamide		NOUHCOWSAORKNW-UHFFFAOYSA-N	C23H21ClN4O4	InChI=1S/C23H21ClN4O4/c1-14-10-22(26-28(14)13-15-4-6-16(24)7-5-15)25-23(29)19-12-21(32-27-19)18-11-17(30-2)8-9-20(18)31-3/h4-12H,13H2,1-3H3,(H,25,26,29)	452.891	CC1=CC(=NN1CC2=CC=C(C=C2)Cl)NC(=O)C3=NOC(=C3)C4=C(C=CC(=C4)OC)OC		chebi:51681		lincs	LSM-24266;	;formula	C23H21ClN4O4
chebi:99489				2-[(2R,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide		MAZJZTZSELFTOO-JMUQELJHSA-N	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@@H](CC[C@@H](O3)CC(=O)NCC4=CC=CC=C4F)N(C2=O)C	C25H30FN3O6S	519.588	InChI=1S/C25H30FN3O6S/c1-3-36(32,33)28-17-8-11-22-19(12-17)25(31)29(2)21-10-9-18(35-23(21)15-34-22)13-24(30)27-14-16-6-4-5-7-20(16)26/h4-8,11-12,18,21,23,28H,3,9-10,13-15H2,1-2H3,(H,27,30)/t18-,21-,23-/m1/s1		chebi:35358		lincs	LSM-10868;	;formula	C25H30FN3O6S
chebi:35627		chebi:22845	chebi:10426		beta-lactam		beta-lactams	beta-Lactam		chebi:24995		wikipedia	Beta-lactam;	;kegg	C01866;	;formula	
chebi:43700				(2R,4S)-N-[(1S,2R)-2-hydroxyindan-1-yl]-2-phenylmethyl-4-hydroxy-5-[(2S)-4-(benzofuran-2-ylmethyl)-2-(tert-butylaminocarbonyl)piperazin-1-yl]pentanamide		[H]O[C@]([H])(C([H])([H])N1C([H])([H])C([H])([H])N(C([H])([H])c2oc3c([H])c([H])c([H])c([H])c3c2[H])C([H])([H])[C@@]1([H])C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)N([H])[C@@]1([H])c2c([H])c([H])c([H])c([H])c2C([H])([H])[C@@]1([H])O[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	InChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)/t29-,30+,33+,34-,36+/m1/s1	(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide (non-preferred name)	C39H48N4O5	652.82238	N-[2(R)-HYDROXY-1(S)-INDANYL]-2(R)-PHENYLMETHYL-4(S)-HYDROXY-5-[4-[2-BENZOFURANYLMETHYL]-2(S)-[TERT-BUTYLAMINOCARBONYL]-PIPERAZINYL]-PENTANEAMIDE	AOMZDQMIOCTPQP-QHQMVRJISA-N		chebi:46853		pdbechem	L75;	;formula	C39H48N4O5
chebi:86433				4-hydroxybenzoyl-AMP		Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)c2ccc(O)cc2)[C@@H](O)[C@H]1O	InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-1-3-9(23)4-2-8/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1	DMJCKNFAONBFQI-XNIJJKJLSA-N	4-hydroxybenzoyl adenylate	5'-O-{hydroxy[(4-hydroxybenzoyl)oxy]phosphoryl}adenosine	467.32670	C17H18N5O9P		chebi:37021		reaxys	23982064;	;formula	C17H18N5O9P
chebi:99994				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C27H36N4O4/c1-18-14-31(15-20-9-11-28-12-10-20)19(2)17-35-24-13-22(29-26(32)21-5-6-21)7-8-23(24)27(33)30(3)16-25(18)34-4/h7-13,18-19,21,25H,5-6,14-17H2,1-4H3,(H,29,32)/t18-,19-,25+/m1/s1	RHXUULWZVSTJED-RRQZXNHTSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=NC=C4	480.600	C27H36N4O4		chebi:24995		lincs	LSM-11373;	;formula	C27H36N4O4
chebi:60472				4-amino-4-deoxy-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate		4-amino-4-deoxy-1-O-({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)-alpha-L-arabinopyranose	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)O[C@@H]1OC[C@H](N)[C@H](O)[C@H]1O	C60H100NO7P	978.41230	InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-/m0/s1	BAFPKKRTAQMYMS-MEKAZKDWSA-N		chebi:26185		formula	C60H100NO7P
chebi:93601				[4-[2-(3-chlorophenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-pyridin-4-ylmethanone		C1CN(CCN1C2=CC(=NC3=CC(=NN32)C4=CC(=CC=C4)Cl)C5=CC=CC=C5)C(=O)C6=CC=NC=C6	InChI=1S/C28H23ClN6O/c29-23-8-4-7-22(17-23)25-18-26-31-24(20-5-2-1-3-6-20)19-27(35(26)32-25)33-13-15-34(16-14-33)28(36)21-9-11-30-12-10-21/h1-12,17-19H,13-16H2	C28H23ClN6O	OFXFEJDHUJUAED-UHFFFAOYSA-N	494.976				lincs	LSM-4056;	;formula	C28H23ClN6O
chebi:70828				3-dehydro-15-methylhexadecasphinganine(1+)		286.47320	(2S)-1-hydroxy-15-methyl-3-oxohexadecan-2-aminium	3-dehydro-15-methylhexadecasphinganine	3-oxo-15-methylhexadecasphinganine(1+)	3-keto-15-methylhexadecasphinganine(1+)	InChI=1S/C17H35NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h15-16,19H,3-14,18H2,1-2H3/p+1/t16-/m0/s1	C17H36NO2	CC(C)CCCCCCCCCCCC(=O)[C@@H]([NH3+])CO	RGDAORVPVAQJHT-INIZCTEOSA-O		chebi:84411		formula	C17H36NO2
chebi:98682				N-[(3,4-dichlorophenyl)methyl]-2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]acetamide		XCDRDXJNPKYISK-JJXUHFIVSA-N	C23H27Cl2N3O5	496.384	InChI=1S/C23H27Cl2N3O5/c1-32-20-5-3-2-4-18(20)27-23(31)28-19-9-7-15(33-21(19)13-29)11-22(30)26-12-14-6-8-16(24)17(25)10-14/h2-6,8,10,15,19,21,29H,7,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t15-,19+,21+/m1/s1	COC1=CC=CC=C1NC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl				lincs	LSM-10061;	;formula	C23H27Cl2N3O5
chebi:126009				1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		DDZZKLXHTCIGTN-VKIDHGPPSA-N	568.687	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	InChI=1S/C29H36N4O6S/c1-19-16-33(20(2)18-34)28(35)15-22-14-23(12-13-26(22)39-27(19)17-32(3)40(4,37)38)30-29(36)31-25-11-7-9-21-8-5-6-10-24(21)25/h5-14,19-20,27,34H,15-18H2,1-4H3,(H2,30,31,36)/t19-,20+,27-/m0/s1	C29H36N4O6S				lincs	LSM-37576;	;formula	C29H36N4O6S
chebi:66587				17-dimethylaminolobohedleolide		[H][C@@]12CC\\C(C)=C\\CC\\C(=C\\CC\\C(C)=C\\[C@]1([H])OC(=O)[C@H]2CN(C)C)C(O)=O	HRPBIJBOFQXOTL-JEJSWHNFSA-N	375.50170	(3R,3aS,6E,10E,14E,15aR)-3-[(dimethylamino)methyl]-6,14-dimethyl-2-oxo-2,3,3a,4,5,8,9,12,13,15a-decahydrocyclotetradeca[b]furan-10-carboxylic acid	C22H33NO4	InChI=1S/C22H33NO4/c1-15-7-5-9-17(21(24)25)10-6-8-16(2)13-20-18(12-11-15)19(14-23(3)4)22(26)27-20/h7,10,13,18-20H,5-6,8-9,11-12,14H2,1-4H3,(H,24,25)/b15-7+,16-13+,17-10-/t18-,19-,20-/m0/s1		chebi:37581	chebi:32876	chebi:25384		pmid	10785433;	;formula	C22H33NO4;	;reaxys	8589733
chebi:39375				flucycloxuron		C25H20ClF2N3O3	InChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)	PCKNFPQPGUWFHO-UHFFFAOYSA-N	Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CON=C(C2CC2)c2ccc(Cl)cc2)cc1	483.89423	N-({4-[({[(4-chlorophenyl)(cyclopropyl)methylene]amino}oxy)methyl]phenyl}carbamoyl)-2,6-difluorobenzamide	Flucycloxuron				cas	113036-88-7;	;formula	C25H20ClF2N3O3
chebi:74399				(15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoyl-CoA		3-oxo-C30:5(omega-3)-CoA	JPTNEMJACWNTHI-PWNBCAMESA-N	C51H82N7O18P3S	1206.21900	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(15Z,18Z,21Z,24Z,27Z)-3-oxotriaconta-15,18,21,24,27-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	(15Z,18Z,21Z,24Z,27Z)-3-ketotriacontapentaenoyl-CoA	3-keto-C30:5(omega-3)-CoA	(15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoyl-coenzyme A	(15Z,18Z,21Z,24Z,27Z)-3-ketotriacontapentaenoyl-coenzyme A	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C51H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,37-38,40,44-46,50,62-63H,4,7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/b6-5-,9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1		chebi:61910	chebi:51006	chebi:15489		formula	C51H82N7O18P3S
chebi:49221				(1S,6S)-alpha-himachalene		[H][C@]12CCC(C)=C[C@]1([H])C(C)(C)CCCC2=C	(4aS,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene	ZJSIKVDEOWWVEH-KGLIPLIRSA-N	(4aS,9aS)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene	InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14+/m1/s1	1beta-himachal-4,11-diene	C15H24	204.35106		chebi:49217		beilstein	3048070;	;formula	C15H24
chebi:131706				(2Z,4S,5R)-2-amino-4,5,6-trihydroxyhex-2-enoic acid zwitterion		C(=O)(/C(/[NH3+])=C/[C@H](O)[C@H](O)CO)[O-]	(2Z)-2-azaniumyl-2,3-dideoxy-D-erythro-hex-2-enonate	177.155	InChI=1S/C6H11NO5/c7-3(6(11)12)1-4(9)5(10)2-8/h1,4-5,8-10H,2,7H2,(H,11,12)/b3-1-/t4-,5+/m0/s1	BWCRWWBHRAOURT-VYOXQMNSSA-N	(2Z,4S,5R)-2-amino-4,5,6-trihydroxyhex-2-enoate	C6H11NO5				metacyc	CPD-16808;	;formula	C6H11NO5
chebi:128042				LSM-39598		InChI=1S/C23H26N2O2/c1-2-6-17-9-11-19(12-10-17)23-20-14-24(13-18-7-4-3-5-8-18)15-22(27)25(20)21(23)16-26/h2-12,20-21,23,26H,13-16H2,1H3/t20-,21-,23-/m0/s1	362.466	CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)CC4=CC=CC=C4	C23H26N2O2	PTKQWCOSPHHWRV-FUDKSRODSA-N				lincs	LSM-39598;	;formula	C23H26N2O2
chebi:118425				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		395.452	C22H25N3O4	OQCXBRWJDZLXCP-OBZTUIKSSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3	InChI=1S/C22H25N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-11,13,15,18-20,26H,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18+,19+,20-/m0/s1		chebi:25529		lincs	LSM-29874;	;formula	C22H25N3O4
chebi:48006				gamma-glutamylputrescine		WKGTVHGVLRCTCF-UHFFFAOYSA-N	N-(4-aminobutyl)-glutamine	217.26550	InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)	NCCCCNC(=O)CCC(N)C(O)=O	C9H19N3O3		chebi:83925		formula	C9H19N3O3
chebi:125275				N'-[(2,3-diethoxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)octanediamide		455.548	HUVCBMXIFJOAAC-UHFFFAOYSA-N	InChI=1S/C25H33N3O5/c1-3-32-22-15-11-12-19(25(22)33-4-2)18-26-28-24(31)17-8-6-5-7-16-23(30)27-20-13-9-10-14-21(20)29/h9-15,18,29H,3-8,16-17H2,1-2H3,(H,27,30)(H,28,31)	C25H33N3O5	CCOC1=CC=CC(=C1OCC)C=NNC(=O)CCCCCCC(=O)NC2=CC=CC=C2O		chebi:13248		lincs	LSM-36745;	;formula	C25H33N3O5
chebi:115008				4-(2,3-dihydroindol-1-ylmethyl)-7-ethyl-1-benzopyran-2-one		C20H19NO2	305.371	InChI=1S/C20H19NO2/c1-2-14-7-8-17-16(12-20(22)23-19(17)11-14)13-21-10-9-15-5-3-4-6-18(15)21/h3-8,11-12H,2,9-10,13H2,1H3	JBYKGYAXBSYBJB-UHFFFAOYSA-N	CCC1=CC2=C(C=C1)C(=CC(=O)O2)CN3CCC4=CC=CC=C43				lincs	LSM-26470;	;formula	C20H19NO2
chebi:96424				N-[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		InChI=1S/C23H33N3O6/c1-15-11-26(16(2)13-27)22(29)18-9-17(7-8-23(3,4)30)10-24-21(18)32-19(15)12-25(5)20(28)14-31-6/h9-10,15-16,19,27,30H,11-14H2,1-6H3/t15-,16-,19+/m0/s1	447.526	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)(C)O)O[C@@H]1CN(C)C(=O)COC)[C@@H](C)CO	C23H33N3O6	KFBFJFZZVCOITQ-TXPKVOOTSA-N		chebi:35618		lincs	LSM-7803;	;formula	C23H33N3O6
chebi:72833				1-hexadecanoyl-sn--glycero-3-phospho-D-myo-inositol(1-)		571.61520	InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)35-16-18(26)17-36-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/p-1/t18-,20-,21-,22+,23-,24-,25-/m1/s1	C25H48O12P	GPI(16:0)	1-palmitoyl-sn--glycero-3-phospho-D-myo-inositol(1-)	GPI(16:0/0:0)	1-hexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol)	CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	1-palmitoyl-GPI (16:0)	(2R)-3-(palmitoyloxy)-2-hydroxypropyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	PI(16:0/0:0)	UOXRPRZMAROFPH-OAOCPRPWSA-M	1-palmitoyl-GPI		chebi:64771	chebi:74463		formula	C25H48O12P
chebi:28431		chebi:23726	chebi:4547		digitogenin		[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])[C@H](O)[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)C[C@@H](O)[C@H](O)C2	InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)21-24(32-27)23(30)22-17-6-5-16-11-19(28)20(29)12-26(16,4)18(17)8-9-25(21,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19-,20-,21+,22-,23+,24-,25-,26+,27-/m1/s1	Digitogenin	COVOPPXLDJVUSC-JPYPKGSXSA-N	448.63526	(25R)-5alpha-spirostan-2alpha,3beta,15beta-triol	C27H44O5		chebi:36836		beilstein	94573;	;cas	511-34-2;	;kegg	C08896;	;knapsack	C00003573;	;formula	C27H44O5
chebi:95041				(2S)-2-(1,3-dioxo-2-isoindolyl)-3-(1H-indol-3-yl)propanoic acid		InChI=1S/C19H14N2O4/c22-17-13-6-1-2-7-14(13)18(23)21(17)16(19(24)25)9-11-10-20-15-8-4-3-5-12(11)15/h1-8,10,16,20H,9H2,(H,24,25)/t16-/m0/s1	HPTXLHAHLXOAKV-INIZCTEOSA-N	C1=CC=C2C(=C1)C(=O)N(C2=O)[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O	C19H14N2O4	334.326		chebi:46867		lincs	LSM-6283;	;formula	C19H14N2O4
chebi:69849				(1R,3aS,4S,7aR)-1-((S)-1-hydroxy-2-methylpropyl)-3a-methyl-7-methyleneoctahydro-1H-inden-4-ol		OZBVMKPZPKMEGY-CAEXGNQWSA-N	InChI=1S/C15H26O2/c1-9(2)14(17)11-7-8-15(4)12(16)6-5-10(3)13(11)15/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12+,13+,14+,15-/m1/s1	238.36570	C15H26O2	[H][C@]1(CC[C@]2(C)[C@@H](O)CCC(=C)[C@@]12[H])[C@@H](O)C(C)C				pmid	21561060;	;formula	C15H26O2
chebi:42570				(3R,4R,5R)-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3,4-diol		(3R,4R,5R)-5-(HYDROXYMETHYL)-1-(3-PHENYLPROPYL)PIPERIDINE-3,4-DIOL	C15H23NO3	265.34806	(3R,4R,5R)-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3,4-diol				pdbechem	G27;	;formula	C15H23NO3
chebi:103184				LSM-14529		InChI=1S/C29H35N3O5/c1-31-19-26-25(35-3)13-12-23(37-26)14-15-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23-,25+,26-/m0/s1	DIIJYNJFSHJSFY-LJCOXQHRSA-N	CN1C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	505.606	C29H35N3O5		chebi:24995		lincs	LSM-14529;	;formula	C29H35N3O5
chebi:45724				4-(4-\{[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl\}phenyl)piperazine-1-carbaldehyde		AZGZGRJOCKSSHA-GOSISDBHSA-N	InChI=1S/C20H21N3O2/c24-14-22-9-11-23(12-10-22)16-7-5-15(6-8-16)13-18-17-3-1-2-4-19(17)21-20(18)25/h1-8,14,18H,9-13H2,(H,21,25)/t18-/m1/s1	C20H21N3O2	4-(4-{[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}phenyl)piperazine-1-carbaldehyde	[H]N1C(=O)[C@@]([H])(c2c([H])c([H])c([H])c([H])c12)C([H])([H])c1c([H])c([H])c(c([H])c1[H])N1C([H])([H])C([H])([H])N(C([H])=O)C([H])([H])C1([H])[H]	335.39976	3-[4-(1-FORMYLPIPERAZIN-4-YL)-BENZYLIDENYL]-2-INDOLINONE		chebi:46907	chebi:38459		pdbechem	SU2;	;formula	C20H21N3O2
chebi:69806				Helioside B		InChI=1S/C48H58O26/c49-24-6-1-21(13-27(24)52)4-9-35(58)66-19-33-39(61)40(62)42(64)47(70-33)74-44-43(72-36(59)10-5-22-2-7-25(50)28(53)14-22)34(20-69-46-41(63)38(60)32(57)18-68-46)71-48(45(44)73-37-16-30(55)31(56)17-67-37)65-12-11-23-3-8-26(51)29(54)15-23/h1-10,13-15,30-34,37-57,60-64H,11-12,16-20H2/b9-4+,10-5+/t30-,31+,32-,33-,34-,37+,38+,39-,40+,41-,42-,43-,44+,45-,46+,47+,48-/m1/s1	1050.95850	C48H58O26	UZUNMWHJNBAJIX-XFBBSANVSA-N	[H]C1[C@@H](O)[C@@H](O)CO[C@@]1([H])O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H]1O[C@]1([H])O[C@H](COC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O				pmid	21568305;	;formula	C48H58O26
chebi:115092				2-[(3,4-dichlorophenyl)methylthio]-6-(3-pyridinyl)-3-pyridinecarbonitrile		C18H11Cl2N3S	InChI=1S/C18H11Cl2N3S/c19-15-5-3-12(8-16(15)20)11-24-18-13(9-21)4-6-17(23-18)14-2-1-7-22-10-14/h1-8,10H,11H2	RGPKBTUJNWWAHD-UHFFFAOYSA-N	C1=CC(=CN=C1)C2=NC(=C(C=C2)C#N)SCC3=CC(=C(C=C3)Cl)Cl	372.273				lincs	LSM-26553;	;formula	C18H11Cl2N3S
chebi:93032				2-bromo-N-[3-(1-oxobutylamino)phenyl]benzamide		CCCC(=O)NC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2Br	C17H17BrN2O2	DFOVLSMXPWPCFH-UHFFFAOYSA-N	InChI=1S/C17H17BrN2O2/c1-2-6-16(21)19-12-7-5-8-13(11-12)20-17(22)14-9-3-4-10-15(14)18/h3-5,7-11H,2,6H2,1H3,(H,19,21)(H,20,22)	361.233		chebi:22702		lincs	LSM-3308;	;formula	C17H17BrN2O2
chebi:103557				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		PLFJTCJSGHSPAZ-FJRSXGRASA-N	602.806	InChI=1S/C33H54N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24+,25-,30-/m1/s1	C33H54N4O6	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14901;	;formula	C33H54N4O6
chebi:4041				Cyperine		InChI=1S/C15H16O4/c1-9-4-11(16)7-13(5-9)19-15-10(2)6-12(18-3)8-14(15)17/h4-8,16-17H,1-3H3	Cyperine	260.286	C15H16O4	COc1cc(C)c(Oc2cc(C)cc(O)c2)c(O)c1	KXXZLMLLYMPYJE-UHFFFAOYSA-N		chebi:35618		cas	33716-82-4;	;kegg	C09923;	;knapsack	C00002985;	;formula	C15H16O4
chebi:15857		chebi:2084	chebi:12099		5-L-glutamyl amino acid		203.17260	5-L-Glutamyl amino acid	N[C@@H](CCC(=O)NC([*])C(O)=O)C(O)=O	C7H11N2O5R	N(alpha)-(L-gamma-glutamyl) amino acid	L-gamma-Glutamyl amino acid	L-gamma-glutamyl amino acid		chebi:46761		kegg	C03363;	;formula	C7H11N2O5R
chebi:116509				diuron		XMTQQYYKAHVGBJ-UHFFFAOYSA-N	1-(3,4-dichlorophenyl)-3,3-dimethylurea	3-(3,4-Dichlor-phenyl)-1,1-dimethyl-harnstoff	CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1	InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)	1,1-dimethyl-3-(3,4-dichlorophenyl)urea	N,N,-dimethyl-N'-(3,4-dichlorophenyl)urea	DCMU	1-(3,4-dichlorophenyl)-3,3-dimethyluree	3-(3,4-dichlorophenyl)-1,1-dimethylurea	233.09500	N-(3,4-dichlorophenyl)-N',N'-dimethylurea	C9H10Cl2N2O	3-(3,4-Dichloro-phenyl)-1,1-dimethyl-urea	N'-(3,4-dichlorophenyl)-N,N-dimethylurea		chebi:23697		wikipedia	Diuron;	;pesticides	diuron;	;lincs	LSM-25609;	;kegg	C18428;	;formula	C9H10Cl2N2O;	;cas	330-54-1;	;patent	CN103120180	CN103125511	US2768971;	;reaxys	2215168;	;pmid	23081760	10866370	17142046	17449247
chebi:102556				LSM-13903		YNLXOCAZEKAELA-MMTHZHQFSA-N	C27H28N4O5	InChI=1S/C27H28N4O5/c1-36-16-23(33)31-22-14-30-21(11-10-19(27(30)35)17-7-3-2-4-8-17)25(31)24(20(22)15-32)26(34)29-13-18-9-5-6-12-28-18/h2-12,20,22,24-25,32H,13-16H2,1H3,(H,29,34)/t20-,22-,24+,25+/m0/s1	COCC(=O)N1[C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCC5=CC=CC=N5	488.536				lincs	LSM-13903;	;formula	C27H28N4O5
chebi:90086				N-benzoyl-L-arginine		C(=N)(NCCC[C@@H](C(=O)O)NC(C=1C=CC=CC1)=O)N	N(alpha)-benzoyl-L-arginine	RSYYQCDERUOEFI-JTQLQIEISA-N	Bz-L-Arg-OH	alpha-N-benzoyl-L-arginine	InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1	278.308	Bz-Arg-OH	N(2)-benzoyl-L-arginine	C13H18N4O3		chebi:22702	chebi:21645		cas	154-92-7;	;pmid	239753;	;formula	C13H18N4O3;	;reaxys	2393290
chebi:66588				locoracemoside B		C27H32O14	InChI=1S/C27H32O14/c1-36-15-9-7-13(8-10-15)11-37-27-21(32)22(40-25(35)14-5-3-2-4-6-14)17(28)16(39-27)12-38-26-20(31)18(29)19(30)23(41-26)24(33)34/h2-10,16-23,26-32H,11-12H2,1H3,(H,33,34)/t16-,17-,18+,19+,20-,21-,22+,23+,26-,27-/m1/s1	COc1ccc(CO[C@@H]2O[C@H](CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2O)cc1	580.53460	VHIOJRIABYFBNA-LRYVTLDSSA-N	4-methoxybenzyl 3-O-benzoyl-6-O-beta-D-glucopyranuronosyl-beta-D-glucopyranoside	3'-O-benzoyl-6'-O-beta-glucuronopyranosyl- 1'-O-p-methoxybenzyl-beta-D-glucopyranoside		chebi:36054	chebi:25235		formula	C27H32O14
chebi:95528				4-fluoro-N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		592.702	NAXOUWLFRBOFLI-JVAFGIKQSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	InChI=1S/C28H33FN2O7S2/c1-19-16-31(20(2)18-32)40(35,36)28-14-9-21(24-7-5-6-8-25(24)37-4)15-26(28)38-27(19)17-30(3)39(33,34)23-12-10-22(29)11-13-23/h5-15,19-20,27,32H,16-18H2,1-4H3/t19-,20+,27+/m1/s1	C28H33FN2O7S2		chebi:35358		lincs	LSM-6907;	;formula	C28H33FN2O7S2
chebi:105184				2-cyclopropyl-N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)C(=O)CC4CC4)[C@H](C)CO	InChI=1S/C27H35N3O4/c1-17-7-5-6-8-22(17)21-12-23-26(28-13-21)34-24(15-29(4)25(32)11-20-9-10-20)18(2)14-30(27(23)33)19(3)16-31/h5-8,12-13,18-20,24,31H,9-11,14-16H2,1-4H3/t18-,19+,24+/m0/s1	C27H35N3O4	465.586	DUJQZBWFZFXOJW-XLNZFTOWSA-N				lincs	LSM-16547;	;formula	C27H35N3O4
chebi:96629				(2R,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C27H34FN3O4	InChI=1S/C27H34FN3O4/c1-18-14-31(19(2)17-32)26(33)23-12-20(9-10-27(3,4)34)13-29-25(23)35-24(18)16-30(5)15-21-7-6-8-22(28)11-21/h6-8,11-13,18-19,24,32,34H,14-17H2,1-5H3/t18-,19-,24-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)(C)O)O[C@H]1CN(C)CC3=CC(=CC=C3)F)[C@@H](C)CO	HVXCQDGXUZNQFT-JXQFQVJHSA-N	483.576				lincs	LSM-8008;	;formula	C27H34FN3O4
chebi:71462				(E)-isoheptadec-2-enoyl-CoA(4-)		VBRJJZPJXKSQLS-ISKWTRNVSA-J	(E)-isoheptadec-2-enoyl-coenzyme A(4-)	InChI=1S/C38H66N7O17P3S/c1-26(2)16-14-12-10-8-6-5-7-9-11-13-15-17-29(47)66-21-20-40-28(46)18-19-41-36(50)33(49)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-32(61-63(51,52)53)31(48)37(60-27)45-25-44-30-34(39)42-24-43-35(30)45/h15,17,24-27,31-33,37,48-49H,5-14,16,18-23H2,1-4H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-4/b17-15+/t27-,31-,32-,33+,37-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-15-methylhexadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	(2E)-15-methylhexadecenoyl-CoA	1013.92200	C38H62N7O17P3S	CC(C)CCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(E)-15-methylhexadec-2-enoyl-CoA(4-)	(E)-15-methylhexadec-2-enoyl-coenzyme A(4-)		chebi:58856		formula	C38H62N7O17P3S
chebi:115509				1-(4-chlorophenyl)sulfonyl-N-(2-thiazolyl)-1-cyclopropanecarboxamide		InChI=1S/C13H11ClN2O3S2/c14-9-1-3-10(4-2-9)21(18,19)13(5-6-13)11(17)16-12-15-7-8-20-12/h1-4,7-8H,5-6H2,(H,15,16,17)	YYFWSLAOKLGGFW-UHFFFAOYSA-N	C13H11ClN2O3S2	342.824	C1CC1(C(=O)NC2=NC=CS2)S(=O)(=O)C3=CC=C(C=C3)Cl		chebi:35358		lincs	LSM-26966;	;formula	C13H11ClN2O3S2
chebi:98464				2-[(3S,6aR,8R,10aR)-1-(2-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide		C25H27Cl2FN2O5	C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl	525.398	InChI=1S/C25H27Cl2FN2O5/c26-19-7-5-15(9-20(19)27)11-29-24(32)10-17-6-8-22-23(35-17)14-34-13-16(31)12-30(22)25(33)18-3-1-2-4-21(18)28/h1-5,7,9,16-17,22-23,31H,6,8,10-14H2,(H,29,32)/t16-,17+,22+,23-/m0/s1	NLZWENHPOORBAO-QOKUDNMUSA-N				lincs	LSM-9843;	;formula	C25H27Cl2FN2O5
chebi:36213				(S)-2-hydroxylauric acid		(S)-2-hydroxylaurostearic acid	(S)-2-hydroxydoduodecylic acid	216.31716	YDZIJQXINJLRLL-NSHDSACASA-N	C12H24O3	CCCCCCCCCC[C@H](O)C(O)=O	(2S)-2-hydroxydodecanoic acid	(S)-2-hydroxydodecoic acid	(S)-2-hydroxydodecylic acid	InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1	(S)-2-hydroxydodecanoic acid		chebi:36211		formula	C12H24O3
chebi:68470				alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-\{alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)\}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc		C86H144N4O64	InChI=1S/C86H144N4O64/c1-18-39(105)50(116)56(122)78(131-18)148-67-37(89-22(5)103)76(141-32(15-99)65(67)146-82-60(126)69(45(111)28(11-95)136-82)150-80-58(124)52(118)41(107)24(7-91)134-80)153-72-54(120)43(109)26(9-93)138-85(72)130-17-34-47(113)71(62(128)84(143-34)145-64-31(14-98)140-75(36(49(64)115)88-21(4)102)144-63-30(13-97)133-74(129)35(48(63)114)87-20(3)101)152-86-73(55(121)44(110)27(10-94)139-86)154-77-38(90-23(6)104)68(149-79-57(123)51(117)40(106)19(2)132-79)66(33(16-100)142-77)147-83-61(127)70(46(112)29(12-96)137-83)151-81-59(125)53(119)42(108)25(8-92)135-81/h18-19,24-86,91-100,105-129H,7-17H2,1-6H3,(H,87,101)(H,88,102)(H,89,103)(H,90,104)/t18-,19-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,51+,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62-,63+,64+,65+,66+,67+,68+,69-,70-,71-,72-,73-,74+,75-,76-,77-,78-,79-,80+,81+,82-,83-,84-,85-,86+/m0/s1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	MVVKDAFIBQQWLI-QDRYHIDQSA-N	2258.05200	Galalpha1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-2Manalpha1-3[Galalpha1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-2Manalpha1-6]Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	alpha-L-fucosyl-(1->3)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-{alpha-L-fucosyl-(1->3)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)}-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	Fuca1-4(Fuca1-2Galb1-3)GlcNAcb1-2Mana1-3(Fuca1-4(Fuca1-2Galb1-3)GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcNAc				pmid	19443021	25568069;	;formula	C86H144N4O64
chebi:106463				2-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=NC=C3	484.589	C26H36N4O5	InChI=1S/C26H36N4O5/c1-18-13-30(14-20-8-10-27-11-9-20)19(2)16-35-23-12-21(28-25(31)17-33-4)6-7-22(23)26(32)29(3)15-24(18)34-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,28,31)/t18-,19+,24-/m0/s1	MPHSNZGGXIVNOW-GLDPYIMESA-N		chebi:24995		lincs	LSM-17822;	;formula	C26H36N4O5
chebi:126736				1-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5CCCCC5	672.898	InChI=1S/C40H56N4O5/c1-28-24-44(29(2)27-45)39(46)35-23-33(41-40(47)42-36-19-12-17-32-16-8-9-18-34(32)36)20-21-37(35)49-30(3)13-10-11-22-48-38(28)26-43(4)25-31-14-6-5-7-15-31/h8-9,12,16-21,23,28-31,38,45H,5-7,10-11,13-15,22,24-27H2,1-4H3,(H2,41,42,47)/t28-,29+,30-,38+/m0/s1	C40H56N4O5	DTGXRBNGNVLSQA-UUIBUHDGSA-N		chebi:24995		lincs	LSM-38299;	;formula	C40H56N4O5
chebi:8278				Podolactone B		C19H22O9	InChI=1S/C19H22O9/c1-16(24,5-20)14-19-6(4-7(21)25-14)17(2)10-8(13(19)28-19)27-15(23)18(10,3)11(22)9-12(17)26-9/h4,8-14,20,22,24H,5H2,1-3H3/t8-,9-,10+,11-,12-,13+,14+,16+,17+,18+,19-/m0/s1	LCHSSOYHOCFOEO-AXEBLSJMSA-N	394.373	C[C@@](O)(CO)[C@H]1OC(=O)C=C2[C@@]11O[C@@H]1[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O	Podolactone B				cas	26804-82-0;	;kegg	C09172;	;knapsack	C00000264;	;formula	C19H22O9
chebi:98926				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyridin-4-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		InChI=1S/C34H35N5O3S/c1-34(2,3)43(42)39-22-28-20-29(33(41)37-16-12-23-10-14-36-15-11-23)38-32(31(28)30(39)13-17-40)27-9-5-8-26(19-27)25-7-4-6-24(18-25)21-35/h4-11,14-15,18-20,30,40H,12-13,16-17,22H2,1-3H3,(H,37,41)/t30-,43-/m0/s1	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCCC5=CC=NC=C5	593.741	VJIZUSRNHDZCJF-IPKWWJLYSA-N	C34H35N5O3S		chebi:18379		lincs	LSM-10305;	;formula	C34H35N5O3S
chebi:101334				3-(4-chlorophenyl)-1-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea		REZGKQRSIIUNQT-IEGUWTFLSA-N	C[C@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@@H](CN(C)C(=O)NC2=CC=C(C=C2)Cl)OC	InChI=1S/C24H33Cl2N3O3/c1-17(13-29(18(2)16-30)14-19-7-5-6-8-22(19)26)23(32-4)15-28(3)24(31)27-21-11-9-20(25)10-12-21/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,27,31)/t17-,18+,23-/m1/s1	C24H33Cl2N3O3	482.444				lincs	LSM-12699;	;formula	C24H33Cl2N3O3
chebi:64503				nonadec-1-ene		nonadec-1-ene	C19H38	NHLUYCJZUXOUBX-UHFFFAOYSA-N	1-nonadecene	CCCCCCCCCCCCCCCCCC=C	266.50500	InChI=1S/C19H38/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3H,1,4-19H2,2H3		chebi:32878		pmid	17489359	22805798	21216900;	;agr	IND20413136;	;formula	C19H38;	;lipid_maps_instance	LMFA11000322;	;cas	18435-45-5;	;patent	WO2011005548;	;metacyc	CPD-14220;	;reaxys	1705613
chebi:5956				ipratropium		InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19?,21+	[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C	C20H30NO3	Ipratropium	332.45714	(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane	OEXHQOGQTVQTAT-JRNQLAHRSA-N		chebi:35267	chebi:36243		beilstein	5881723	10733804;	;cas	60205-81-4;	;kegg	C07052;	;formula	C20H30NO3
chebi:111663				3-cyclohexyl-1-[[(2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		InChI=1S/C26H42N4O4/c1-18-15-30(19(2)17-31)25(32)14-20-13-22(28(3)4)11-12-23(20)34-24(18)16-29(5)26(33)27-21-9-7-6-8-10-21/h11-13,18-19,21,24,31H,6-10,14-17H2,1-5H3,(H,27,33)/t18-,19-,24+/m0/s1	C26H42N4O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	474.637	NUQLUNTVVQHOLK-AXHZCLLHSA-N		chebi:23665		lincs	LSM-23077;	;formula	C26H42N4O4
chebi:101741				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide		InChI=1S/C24H28FN3O5/c25-18-3-1-2-16(10-18)12-27-23(30)11-20-4-5-21-22(33-20)15-32-14-19(29)13-28(21)24(31)17-6-8-26-9-7-17/h1-3,6-10,19-22,29H,4-5,11-15H2,(H,27,30)/t19-,20-,21+,22-/m1/s1	VWRSVZSWDSMGOW-YUMYIRISSA-N	C24H28FN3O5	457.496	C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)C3=CC=NC=C3)O)O[C@H]1CC(=O)NCC4=CC(=CC=C4)F		chebi:26420	chebi:33859		lincs	LSM-13103;	;formula	C24H28FN3O5
chebi:71112				N-tricosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	VATMRSZXDDQFNV-CQCPVEIKSA-N	1-O-beta-D-glucosyl-15-methyl-N-tricosanoylhexadecasphing-4-enine	784.20080	C46H89NO8	InChI=1S/C46H89NO8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-35-42(50)47-39(37-54-46-45(53)44(52)43(51)41(36-48)55-46)40(49)34-31-28-25-22-20-21-24-27-30-33-38(2)3/h31,34,38-41,43-46,48-49,51-53H,4-30,32-33,35-37H2,1-3H3,(H,47,50)/b34-31+/t39-,40+,41+,43+,44-,45+,46+/m0/s1		chebi:70815		formula	C46H89NO8
chebi:126685				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		InChI=1S/C30H38N6O6/c1-18-15-36(20(3)17-37)29(39)23-8-7-9-24(32-28(38)25-14-19(2)33-35(25)5)27(23)42-26(18)16-34(4)30(40)31-21-10-12-22(41-6)13-11-21/h7-14,18,20,26,37H,15-17H2,1-6H3,(H,31,40)(H,32,38)/t18-,20-,26+/m1/s1	C30H38N6O6	578.660	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	HPUYAVSHZWULCP-DZTNWFRXSA-N				lincs	LSM-38248;	;formula	C30H38N6O6
chebi:129351				[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-yl)methanone		ZSJKMADIWCANIW-DDZLNHKNSA-N	InChI=1S/C28H28N2O5/c1-29-23-8-6-18(17-4-3-5-20(12-17)33-2)13-22(23)27-21(24(29)15-31)10-11-30(27)28(32)19-7-9-25-26(14-19)35-16-34-25/h3-9,12-14,21,24,27,31H,10-11,15-16H2,1-2H3/t21-,24-,27-/m0/s1	C28H28N2O5	CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC(=CC=C4)OC)C(=O)C5=CC6=C(C=C5)OCO6)CO	472.533				lincs	LSM-40902;	;formula	C28H28N2O5
chebi:124195				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea		KCNSNDYEXGJQPQ-VFCRVFHLSA-N	C24H29F3N4O4	494.508	InChI=1S/C24H29F3N4O4/c1-14-12-31(15(2)13-32)22(33)19-10-18(8-9-20(19)35-21(14)11-28-3)30-23(34)29-17-6-4-16(5-7-17)24(25,26)27/h4-10,14-15,21,28,32H,11-13H2,1-3H3,(H2,29,30,34)/t14-,15-,21+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CNC)[C@@H](C)CO				lincs	LSM-35637;	;formula	C24H29F3N4O4
chebi:77251				(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-)		C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA	(25S)-THCA-CoA(4-)	1196.14000	MNYDLIUNNOCPHG-SEGQUPMDSA-J	(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-coenzyme A(4-)	InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1	C48H76N7O20P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}		chebi:131622		pmid	11060344;	;formula	C48H76N7O20P3S
chebi:71649				(S)-5'-oxoaverantin		386.35210	C20H18O8	1,3,6,8-tetrahydroxy-2-[(1S)-1-hydroxy-5-oxohexyl]-9,10-anthraquinone	JJDSVOQKAOJVOK-LBPRGKRZSA-N	CC(=O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O	5'-ketoaverantin	OAVN	InChI=1S/C20H18O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-7,12,22-25,28H,2-4H2,1H3/t12-/m0/s1		chebi:51867	chebi:37496		metacyc	CPD-10166;	;reaxys	15827980;	;formula	C20H18O8;	;pmid	15022028
chebi:33276		chebi:35081		delta-tocotrienol		(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol	C27H40O2	InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1	ODADKLYLWWCHNB-LDYBVBFYSA-N	396.60530	delta-tocotrienol	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2cc(O)cc(C)c2O1				beilstein	5449575;	;kegg	C14156;	;hmdb	HMDB30008;	;formula	C27H40O2;	;cas	25612-39-9	25612-59-3;	;reaxys	5449575;	;pmid	22816285	24486300	21598300;	;metacyc	CPD-15839
chebi:106896				1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C29H45N5O6	559.699	InChI=1S/C29H45N5O6/c1-18-15-34(19(2)17-35)28(36)24-14-23(30-29(37)31-27-21(4)32-40-22(27)5)11-12-25(24)39-20(3)10-8-9-13-38-26(18)16-33(6)7/h11-12,14,18-20,26,35H,8-10,13,15-17H2,1-7H3,(H2,30,31,37)/t18-,19+,20-,26-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C	YDWJBUOXSRVMJV-YKFMDHBFSA-N		chebi:24995		lincs	LSM-18250;	;formula	C29H45N5O6
chebi:51394				beta-decafluoro-meso-decamethylcalix[5]pyrrole		ZJRVKYBCGFVFRX-UHFFFAOYSA-N	4,5,9,10,14,15,19,20,24,25-decafluoro-2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentaazahexacyclo[21.2.1.1(3,6).18,11.1(13,16).1(18,21)]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene	715.67013	C35H35F10N5	InChI=1S/C35H35F10N5/c1-31(2)21-11(36)13(38)23(46-21)32(3,4)25-15(40)17(42)27(48-25)34(7,8)29-19(44)20(45)30(50-29)35(9,10)28-18(43)16(41)26(49-28)33(5,6)24-14(39)12(37)22(31)47-24/h46-50H,1-10H3	CC1(C)c2[nH]c(c(F)c2F)C(C)(C)c2[nH]c(c(F)c2F)C(C)(C)c2[nH]c(c(F)c2F)C(C)(C)c2[nH]c(c(F)c2F)C(C)(C)c2[nH]c1c(F)c2F				beilstein	8891320;	;formula	C35H35F10N5
chebi:15630		chebi:10922	chebi:18598	chebi:253		(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid		(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid	(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid	(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate	354.48096	CCCCC\\C=C/C[C@@H](O)C(O)\\C=C\\C(O)C\\C=C/CCCC(O)=O	C20H34O5	WPLPEZUSILBTGP-LTNYKQEOSA-N	(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoic acid	InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1		chebi:35868		kegg	C04843;	;formula	C20H34O5
chebi:98415				LSM-9794		C34H40N4O5	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	584.706	FNKQMQRSMOAQIH-DUELTEGESA-N	InChI=1S/C34H40N4O5/c1-22-18-38(23(2)20-39)33(40)32-31(28-15-8-9-16-29(28)37(32)4)27-14-7-6-11-24(27)21-43-30(22)19-36(3)34(41)35-25-12-10-13-26(17-25)42-5/h6-17,22-23,30,39H,18-21H2,1-5H3,(H,35,41)/t22-,23+,30-/m1/s1		chebi:46867		lincs	LSM-9794;	;formula	C34H40N4O5
chebi:47893				4-O-beta-D-glucosyl-4-coumarate		4-O-beta-D-Glucosyl-4-hydroxycinnamate	LJFYQZQUAULRDF-TVKJYDDYSA-M	InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/t10-,12-,13+,14-,15-/m1/s1	3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylate	[H]C(=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C([O-])=O	C15H17O8	325.29068	3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoate		chebi:35757		kegg	C04415;	;formula	C15H17O8
chebi:507				1,2-Dihydroxymint lactone		CC1=C2CC[C@@](C)(O)[C@@H](O)[C@@H]2OC1=O	198.216	DIOYTQUSBRSEBD-KHQFGBGNSA-N	InChI=1S/C10H14O4/c1-5-6-3-4-10(2,13)8(11)7(6)14-9(5)12/h7-8,11,13H,3-4H2,1-2H3/t7-,8+,10-/m1/s1	C10H14O4	1,2-Dihydroxymint lactone				cas	168029-69-4;	;kegg	C09853;	;knapsack	C00003041;	;formula	C10H14O4
chebi:117475				2-[(1R,3R,4aR,9aS)-6-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)O	427.405	InChI=1S/C22H21NO8/c24-9-19-21-15(7-13(30-19)8-20(25)26)14-6-12(2-4-16(14)31-21)23-22(27)11-1-3-17-18(5-11)29-10-28-17/h1-6,13,15,19,21,24H,7-10H2,(H,23,27)(H,25,26)/t13-,15-,19-,21+/m1/s1	FNDPGVQZUOXHHT-CKJDJMSUSA-N	C22H21NO8				lincs	LSM-28924;	;formula	C22H21NO8
chebi:106409				N-[(5S,6S,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	497.584	InChI=1S/C27H35N3O6/c1-18-14-30(25(31)17-34-4)19(2)16-36-23-13-21(28-26(32)20-9-7-6-8-10-20)11-12-22(23)27(33)29(3)15-24(18)35-5/h6-13,18-19,24H,14-17H2,1-5H3,(H,28,32)/t18-,19+,24+/m0/s1	RXTVBUOGJRMDEF-XLNZFTOWSA-N	C27H35N3O6		chebi:24995		lincs	LSM-17768;	;formula	C27H35N3O6
chebi:35607		chebi:475853		trisodium vanadate		trisodium vanadate	Na3O4V	[Na+].[Na+].[Na+].[O-][V]([O-])([O-])=O	vanadate (VO4(3-)), trisodium	sodium tetraoxidovanadate(V)	sodium vanadium oxide	vanadic acid (H3VO4), sodium salt	IHIXIJGXTJIKRB-UHFFFAOYSA-N	InChI=1S/3Na.4O.V/q3*+1;;3*-1;	trisodium tetraoxovanadate	sodium vanadate (ortho)	sodium o-vanadate	trisodium orthovanadate	sodium vanadate(V)	Na3VO4	trisodium trioxido(oxo)vanadium	sodium vanadate	sodium tetraoxidovanadate(3-)	sodium tetraoxovanadate(3-)	vanadic acid, trisodium salt	183.90840	sodium pervanadate				wikipedia	Sodium_orthovanadate;	;cas	13721-39-6;	;formula	Na3O4V	183.90840;	;gmelin	2388949	38128	1600790	2389118;	;beilstein	12153548;	;pmid	21909513;	;reaxys	14555683
chebi:133326				barium sulfate		Barosperse	Readi-CAT	BaSO4	Radiobaryt	Esophotrast	233.391	barite	BaO4S	Baritop	EntroBar	Radiopaque	InChI=1S/Ba.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2	TZCXTZWJZNENPQ-UHFFFAOYSA-L	[O-]S([O-])(=O)=O.[Ba+2]	E-Z-Paque	Enamel White	Barotrast	Micropaque	blanc fixe	Microtrast	Pigment White 22	EneCat	Liquipake	barium sulfate	sulfuric acid, barium salt (1:1)	EneMark	Macropaque				wikipedia	Barium_sulfate;	;kegg	D02052;	;formula	BaO4S;	;cas	7727-43-7;	;reaxys	11343139;	;pmid	26903568	25710096	22831859
chebi:115404				N-[(5R,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	FHVMFMOLSIFJFC-UDCNLSRBSA-N	497.603	C28H36FN3O4	InChI=1S/C28H36FN3O4/c1-18-14-32(15-20-9-10-20)19(2)17-36-25-13-21(30-27(33)22-7-5-6-8-24(22)29)11-12-23(25)28(34)31(3)16-26(18)35-4/h5-8,11-13,18-20,26H,9-10,14-17H2,1-4H3,(H,30,33)/t18-,19-,26+/m1/s1		chebi:24995		lincs	LSM-26861;	;formula	C28H36FN3O4
chebi:88620				Methyl heptanoate		Methyl oenanthylate	Methyl enanthate	Methyl heptylate	Methyl heptoate	XNCNNDVCAUWAIT-UHFFFAOYSA-N	Methyl ester of heptanoic acid	InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3	CCCCCCC(=O)OC	144.212	Methyl N-heptylate	FEMA 2705	Methyl N-heptanoate	C8H16O2	Heptanoic acid methyl ester	Heptanoic acid, methyl ester	methyl heptanoate		chebi:35748		cas	106-73-0;	;hmdb	HMDB31478;	;pmid	17314143;	;formula	C8H16O2
chebi:82179				Flamprop		CC(N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1)C(O)=O	C16H13ClFNO3	321.73100	YQVMVCCFZCMYQB-UHFFFAOYSA-N	InChI=1S/C16H13ClFNO3/c1-10(16(21)22)19(12-7-8-14(18)13(17)9-12)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)		chebi:22702		cas	58667-63-3;	;kegg	C19052;	;formula	C16H13ClFNO3
chebi:99268				2-[(2R,4aS,12aS)-5-methyl-8-[[(4-methylanilino)-oxomethyl]amino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide		534.528	PPTVZYJXLGYDRY-KAGYGMCKSA-N	InChI=1S/C26H29F3N4O5/c1-15-3-5-16(6-4-15)31-25(36)32-17-7-10-21-19(11-17)24(35)33(2)20-9-8-18(38-22(20)13-37-21)12-23(34)30-14-26(27,28)29/h3-7,10-11,18,20,22H,8-9,12-14H2,1-2H3,(H,30,34)(H2,31,32,36)/t18-,20+,22-/m1/s1	C26H29F3N4O5	CC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@@H](O4)CC(=O)NCC(F)(F)F)N(C3=O)C				lincs	LSM-10647;	;formula	C26H29F3N4O5
chebi:45815				N-octanoylsphingosine		APDLCSPGWPLYEQ-WRBRXSDHSA-N	425.68800	N-(octanoyl)-sphing-4-enine	N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]octanamide	Cer(d18:1/8:0)	InChI=1S/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h19,21,24-25,28-29H,3-18,20,22-23H2,1-2H3,(H,27,30)/b21-19+/t24-,25+/m0/s1	C8-ceramide	C26H51NO3	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)CCCCCCC	N-octanoylsphing-4-enine		chebi:52639		pdbechem	SPL;	;reaxys	7039602;	;formula	C26H51NO3
chebi:66966				phosphatidylcholine 42:5		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC 42:5	phosphatidylcholine(42:5)	C50H90NO8P	863.64036	GPCho(42:5)	PC(42:5)		chebi:57643		formula	C50H90NO8P
chebi:125302				LSM-36773		UKYKBTOPFTVQNT-GMAHTHKFSA-N	CN1C[C@H](NC(=O)CCC=CC[C@H](C1=O)CC(=O)NCC2=CC=C(C=C2)Cl)C3=CC=CC=C3	467.989	C26H30ClN3O3	InChI=1S/C26H30ClN3O3/c1-30-18-23(20-8-4-2-5-9-20)29-24(31)11-7-3-6-10-21(26(30)33)16-25(32)28-17-19-12-14-22(27)15-13-19/h2-6,8-9,12-15,21,23H,7,10-11,16-18H2,1H3,(H,28,32)(H,29,31)/t21-,23-/m0/s1		chebi:24995		lincs	LSM-36773;	;formula	C26H30ClN3O3
chebi:21490				N-L-glutamyl-poly-L-glutamic acid		N-L-glutamyl-poly-L-glutamic acid		chebi:26173		formula	
chebi:78010				(R)-wiskostatin		426.14600	C17H18Br2N2O	InChI=1S/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/t13-/m1/s1	CN(C)C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc12	XUBJEDZHBUPBKL-CYBMUJFWSA-N	(2R)-1-(3,6-dibromo-9H-carbazol-9-yl)-3-(dimethylamino)propan-2-ol		chebi:78012		formula	C17H18Br2N2O
chebi:117309				N-[(1S,3S,4aS,9aR)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C29H27ClN2O7	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=C(C=C6)Cl	CZQHDZKSVGPVAK-UCAWGOPWSA-N	550.988	InChI=1S/C29H27ClN2O7/c30-18-4-1-16(2-5-18)13-31-27(34)12-20-11-22-21-10-19(6-8-23(21)39-28(22)26(14-33)38-20)32-29(35)17-3-7-24-25(9-17)37-15-36-24/h1-10,20,22,26,28,33H,11-15H2,(H,31,34)(H,32,35)/t20-,22-,26-,28+/m0/s1				lincs	LSM-28758;	;formula	C29H27ClN2O7
chebi:102449				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-pyridin-4-ylacetamide		LVKYMQHIUYSGLY-UAHYIAQRSA-N	480.557	InChI=1S/C26H32N4O5/c1-29-8-10-30(11-9-29)25(33)15-19-14-21-20-13-18(28-24(32)12-17-4-6-27-7-5-17)2-3-22(20)35-26(21)23(16-31)34-19/h2-7,13,19,21,23,26,31H,8-12,14-16H2,1H3,(H,28,32)/t19-,21-,23+,26+/m0/s1	C26H32N4O5	CN1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5				lincs	LSM-13800;	;formula	C26H32N4O5
chebi:58051				4,5-dihydroxyphthalate(2-)		Oc1cc(C([O-])=O)c(cc1O)C([O-])=O	C8H4O6	196.11380	4,5-dihydroxyphthalate dianion	4,5-dihydroxyphthalate	YZBCICVNBHNLTK-UHFFFAOYSA-L	InChI=1S/C8H6O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,9-10H,(H,11,12)(H,13,14)/p-2	4,5-dihydroxybenzene-1,2-dicarboxylate		chebi:28965		formula	C8H4O6
chebi:4520				diethofencarb		1-Methylethyl (3,4-diethoxyphenyl)carbamate	1-methylethyl N-(3,4-diethoxyphenyl)carbamate	propan-2-yl (3,4-diethoxyphenyl)carbamate	267.32080	isopropyl (3,4-diethoxyphenyl)carbamate	LNJNFVJKDJYTEU-UHFFFAOYSA-N	Isopropyl 3,4-diethoxycarbanilate	C14H21NO4	CCOc1ccc(NC(=O)OC(C)C)cc1OCC	InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16)		chebi:23003	chebi:35618	chebi:87066		pesticides	diethofencarb;	;kegg	C11077;	;formula	C14H21NO4;	;cas	87130-20-9;	;pmid	24679760	24973804	24861738	21763813	23404952	23597988	22921656	23760810	24817605	21174194;	;reaxys	8393454
chebi:49446		chebi:49445	chebi:30510		molybdenum(6+)		95.94000	[Mo+6]	InChI=1S/Mo/q+6	molybdenum(6+)	Molybdenum, ion (Mo(6+))	HCNGUXXTNNIKCQ-UHFFFAOYSA-N	Mo(6+)	MOLYBDENUM(VI) ION	molybdenum(6+) ion	molybdenum(VI) cation	Mo		chebi:37239		cas	16065-87-5;	;pdbechem	6MO;	;gmelin	8440;	;formula	95.94000	Mo
chebi:109411				5-[2-(4-bromophenyl)-2-oxoethyl]-2,3-dihydro-1H-pyrazin-6-one		InChI=1S/C12H11BrN2O2/c13-9-3-1-8(2-4-9)11(16)7-10-12(17)15-6-5-14-10/h1-4H,5-7H2,(H,15,17)	SVOBVMOCQSFOFO-UHFFFAOYSA-N	C12H11BrN2O2	295.132	C1CN=C(C(=O)N1)CC(=O)C2=CC=C(C=C2)Br		chebi:76224		lincs	LSM-20809;	;formula	C12H11BrN2O2
chebi:52354				chloro chlorite		102.90500	ClOCl=O	JFBJUMZWZDHTIF-UHFFFAOYSA-N	Cl(ClO2)	InChI=1S/Cl2O2/c1-4-2-3	ClOClO	Cl2O2	(chlorooxy)chlorane oxide		chebi:52355		cas	105206-44-8;	;formula	Cl2O2
chebi:92865				1-[4-(4-phenoxyphenyl)-2-thiazolyl]-4-piperidinecarboxamide		C1CN(CCC1C(=O)N)C2=NC(=CS2)C3=CC=C(C=C3)OC4=CC=CC=C4	InChI=1S/C21H21N3O2S/c22-20(25)16-10-12-24(13-11-16)21-23-19(14-27-21)15-6-8-18(9-7-15)26-17-4-2-1-3-5-17/h1-9,14,16H,10-13H2,(H2,22,25)	YKWYKGWGJNJYKQ-UHFFFAOYSA-N	C21H21N3O2S	379.477		chebi:35618		lincs	LSM-3095;	;formula	C21H21N3O2S
chebi:28135		chebi:8331	chebi:26210		ponasterone A		InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1	PJYYBCXMCWDUAZ-JJJZTNILSA-N	Ponasterone A	[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)C	464.63466	(22R)-2beta,3beta,14,20,22-pentahydroxy-5beta-cholest-7-en-6-one	25-Deoxycedysterone	C27H44O6		chebi:36883	chebi:36836		cas	13408-56-5;	;pdbechem	P1A;	;kegg	C08835;	;formula	C27H44O6;	;beilstein	2422988;	;knapsack	C00003667
chebi:115895				N-[(5S,6R,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		DGGJSEMSEUAJQA-HHJKRLRDSA-N	InChI=1S/C27H36FN3O4/c1-6-26(32)29-21-11-12-22-24(13-21)35-17-19(3)31(15-20-9-7-8-10-23(20)28)14-18(2)25(34-5)16-30(4)27(22)33/h7-13,18-19,25H,6,14-17H2,1-5H3,(H,29,32)/t18-,19+,25-/m1/s1	C27H36FN3O4	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=C3F)C)OC)C	485.592		chebi:24995		lincs	LSM-27352;	;formula	C27H36FN3O4
chebi:90764				alpha-mannofuranuronic acid gamma-lactone		C1([C@@H]([C@]2(O[C@@H]([C@H]([C@]2(O1)[H])O)O)[H])O)=O	(3R,3aR,5S,6S,6aR)-3,5,6-trihydroxytetrahydrofuro[3,2-b]furan-2(3H)-one	176.124	OGLCQHRZUSEXNB-BGAHWBHHSA-N	InChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2+,3+,4+,5-/m0/s1	C6H8O6		chebi:37421	chebi:37581		formula	C6H8O6
chebi:39637				(1S)-2-[(2S,5R)-2-(aminomethyl)-5-prop-1-yn-1-ylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine		C15H25N3O	263.37862	CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCCC1	(1S)-2-[(2S,5R)-2-(aminomethyl)-5-(prop-1-yn-1-yl)pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine	InChI=1S/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/t12-,13-,14-/m0/s1	(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE	RIKCMKYTGBHVSX-IHRRRGAJSA-N		chebi:73474	chebi:29347		drugbank	DB06880;	;pdbechem	1AD;	;formula	C15H25N3O
chebi:82839				1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine		GPEtn(18:1w9/16:0)	Phosphatidylethanolamine(34:1)	(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(palmitoyloxy)propyl (9Z)-octadec-9-enoate	PE(18:1(9Z)/16:0)	Phosphatidylethanolamine(18:1/16:0)	DVXMEPWDARXHCX-OTMQOFQLSA-N	717.99640	C39H76NO8P	1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine	1-(9Z)-octadecenoyl-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP(O)(=O)OCCN	GPEtn(18:1/16:0)	(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate	InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1	GPEtn(18:1n9/16:0)	PE(18:1w9/16:0)	PE(18:1/16:0)	GPEtn(34:1)	PE(18:1n9/16:0)	Phosphatidylethanolamine(18:1w9/16:0)	Phosphatidylethanolamine(18:1n9/16:0)	PE(34:1)		chebi:64674		hmdb	HMDB09055;	;reaxys	7324684;	;formula	C39H76NO8P;	;lipid_maps_instance	LMGP02010099
chebi:89208				DG(18:2(9Z,12Z)/16:1(9Z)/0:0)		Diacylglycerol(18:2w6/16:1w7)	Diacylglycerol	Diacylglycerol(34:3)	DAG(34:3)	Diglyceride	Diacylglycerol(18:2n6/16:1n7)	DG(34:3)	DAG(18:2w6/16:1w7)	C37H66O5	590.918	DPGMZDAWGDNYKG-IXDOJJAKSA-N	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])O	InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,35,38H,3-10,12,15,19-34H2,1-2H3/b13-11-,16-14-,18-17-/t35-/m0/s1	DG(18:2n6/16:1n7)	Diacylglycerol(18:2/16:1)	1-Linoleoyl-2-palmitoleoyl-sn-glycerol	DG(18:2/16:1)	DAG(18:2n6/16:1n7)	DAG(18:2/16:1)	DG(18:2w6/16:1w7)	(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate		chebi:18035		hmdb	HMDB07244;	;pmid	20671299;	;formula	C37H66O5
chebi:70439				platycodin D2		[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@]([H])(O[C@@H]4OC[C@@H](O)[C@]([H])(O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3O)C2(CO)CO)[C@@H]1O	PXQNZQURQNZGKZ-MXNHKPIDSA-N	C63H102O33	InChI=1S/C63H102O33/c1-24-44(91-50-42(80)45(29(71)19-85-50)92-55-48(82)62(84,22-68)23-87-55)39(77)41(79)51(88-24)94-47-35(73)28(70)18-86-54(47)96-56(83)63-12-11-57(2,3)13-26(63)25-7-8-32-58(4)14-27(69)49(61(20-66,21-67)33(58)9-10-59(32,5)60(25,6)15-34(63)72)95-53-43(81)46(37(75)31(17-65)90-53)93-52-40(78)38(76)36(74)30(16-64)89-52/h7,24,26-55,64-82,84H,8-23H2,1-6H3/t24-,26-,27-,28-,29+,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48-,49-,50-,51-,52-,53-,54-,55-,58+,59+,60+,62+,63+/m0/s1	1387.46420				pmid	20939516;	;formula	C63H102O33
chebi:119724				2-(dimethylamino)-N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		InChI=1S/C24H34N4O5S/c1-17-13-28(18(2)16-29)34(31,32)23-7-6-20(19-8-10-25-11-9-19)12-21(23)33-22(17)14-27(5)24(30)15-26(3)4/h6-12,17-18,22,29H,13-16H2,1-5H3/t17-,18-,22-/m0/s1	C24H34N4O5S	490.618	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO	NALQGZGZTMNLHT-SPEDKVCISA-N				lincs	LSM-31168;	;formula	C24H34N4O5S
chebi:97142				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C26H36N4O4/c1-6-25(31)28-21-7-8-23-22(13-21)26(32)29(4)16-24(33-5)18(2)14-30(19(3)17-34-23)15-20-9-11-27-12-10-20/h7-13,18-19,24H,6,14-17H2,1-5H3,(H,28,31)/t18-,19-,24+/m0/s1	AICRRUIGWBNRBB-AXHZCLLHSA-N	C26H36N4O4	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C	468.589		chebi:24995		lincs	LSM-8521;	;formula	C26H36N4O4
chebi:2663				amiodarone		CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1	amiodarona	645.31160	(2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone	C25H29I2NO3	2-Butyl-3-(3,5-diiodo-4-(2-diethylaminoethoxy)benzoyl)benzofuran	2-n-Butyl-3',5'-diiodo-4'-N-diethylaminoethoxy-3-benzoylbenzofuran	Amiodarone	2-Butyl-3-benzofuranyl 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl ketone	IYIKLHRQXLHMJQ-UHFFFAOYSA-N	InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3	amiodaronum		chebi:76224		wikipedia	Amiodarone;	;beilstein	1271711;	;lincs	LSM-2379;	;kegg	C06823	D02910;	;hmdb	HMDB15250;	;formula	C25H29I2NO3;	;patent	TW201400111	CA2826272;	;cas	1951-25-3;	;drugbank	DB01118;	;pmid	16479044	10188629	18368867
chebi:105908				N-(4-methylphenyl)-4-tetrazolo[1,5-a]quinoxalinamine		HMEJHPVPSAQVDV-UHFFFAOYSA-N	InChI=1S/C15H12N6/c1-10-6-8-11(9-7-10)16-14-15-18-19-20-21(15)13-5-3-2-4-12(13)17-14/h2-9H,1H3,(H,16,17)	276.297	C15H12N6	CC1=CC=C(C=C1)NC2=NC3=CC=CC=C3N4C2=NN=N4				lincs	LSM-17269;	;formula	C15H12N6
chebi:106739				sphingomyelin d18:1/22:3		C45H85N2O6P	[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*	781.139962	sphingomyelin C22:3		chebi:17636	chebi:72531		formula	C45H85N2O6P
chebi:91905				4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]-1-piperazinyl]benzaldehyde		C19H19N3O4S	UPMTUSCCSUXNSP-UHFFFAOYSA-N	C1CN(CCN1C2=CC=C(C=C2)C=O)[S+](=O)(C3=CC4=C(C=C3)NC(=O)C4)[O-]	InChI=1S/C19H19N3O4S/c23-13-14-1-3-16(4-2-14)21-7-9-22(10-8-21)27(25,26)17-5-6-18-15(11-17)12-19(24)20-18/h1-6,11,13H,7-10,12H2,(H-,20,24,25,26)	385.439				lincs	LSM-1841;	;formula	C19H19N3O4S
chebi:77649				2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid		2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid	C20H22O3	310.38690	CC(C)(Oc1ccc(cc1)C1CCCc2ccccc12)C(O)=O	InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)	XJGBDJOMWKAZJS-UHFFFAOYSA-N		chebi:35618	chebi:25384		cas	3771-19-5;	;kegg	D05102	C11371;	;formula	C20H22O3
chebi:64523				phosphatidylcholine 36:3		PC(36.3)	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	GPCho(36:3)	PC 36:3	C44H82NO8P	784.09750	phosphatidylcholine(36:3)		chebi:57643		pmid	19347970;	;formula	C44H82NO8P
chebi:128826				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		ULSHRNFHFOMVNH-GJFGOQOUSA-N	C36H45F3N4O5	InChI=1S/C36H45F3N4O5/c1-24-20-43(25(2)23-44)35(46)31-19-30(41-34(45)28-14-16-40-17-15-28)12-13-32(31)48-26(3)7-5-6-18-47-33(24)22-42(4)21-27-8-10-29(11-9-27)36(37,38)39/h8-17,19,24-26,33,44H,5-7,18,20-23H2,1-4H3,(H,41,45)/t24-,25+,26+,33+/m0/s1	670.763	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F		chebi:24995		lincs	LSM-40378;	;formula	C36H45F3N4O5
chebi:95248				1-[(2R,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C30H33F3N4O6S/c1-19-16-37(20(2)18-38)28(39)25-15-23(35-29(40)34-22-11-9-21(10-12-22)30(31,32)33)13-14-26(25)43-27(19)17-36(3)44(41,42)24-7-5-4-6-8-24/h4-15,19-20,27,38H,16-18H2,1-3H3,(H2,34,35,40)/t19-,20+,27+/m1/s1	634.669	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO	PEHWLDDZWQGNOT-JVAFGIKQSA-N	C30H33F3N4O6S		chebi:35358		lincs	LSM-6570;	;formula	C30H33F3N4O6S
chebi:107388				3-(5-chloro-2-methylphenyl)-6-(2,6-dimethyl-4-morpholinyl)-1H-pyrimidine-2,4-dione		CC1CN(CC(O1)C)C2=CC(=O)N(C(=O)N2)C3=C(C=CC(=C3)Cl)C	DMFFTJYOPSSREU-UHFFFAOYSA-N	C17H20ClN3O3	InChI=1S/C17H20ClN3O3/c1-10-4-5-13(18)6-14(10)21-16(22)7-15(19-17(21)23)20-8-11(2)24-12(3)9-20/h4-7,11-12H,8-9H2,1-3H3,(H,19,23)	349.813		chebi:23665		lincs	LSM-18742;	;formula	C17H20ClN3O3
chebi:94450				7-[4-[anilino(oxo)methyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-1-pyrrolyl]-3,5-dihydroxyheptanoic acid		XUKUURHRXDUEBC-UHFFFAOYSA-N	558.641	CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4	InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)	C33H35FN2O5				lincs	LSM-5164;	;formula	C33H35FN2O5
chebi:118504				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[[1-oxo-3-(1-piperidinyl)propyl]amino]ethyl]-3-oxanyl]-4-oxanecarboxamide		C22H39N3O5	InChI=1S/C22H39N3O5/c26-16-20-19(24-22(28)17-8-14-29-15-9-17)5-4-18(30-20)6-10-23-21(27)7-13-25-11-2-1-3-12-25/h17-20,26H,1-16H2,(H,23,27)(H,24,28)/t18-,19+,20+/m1/s1	RBLWVJQIFCDULU-AABGKKOBSA-N	C1CCN(CC1)CCC(=O)NCC[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3CCOCC3	425.563				lincs	LSM-29953;	;formula	C22H39N3O5
chebi:28830		chebi:48770	chebi:3601	chebi:25817		chlorambucil		C14H19Cl2NO2	CHLORAMBUCIL	N,N-di-2-chloroethyl-gamma-p-aminophenylbutyric acid	4-{4-[bis(2-chloroethyl)amino]phenyl}butanoic acid	4-(p-bis(beta-chloroethyl)aminophenyl)butyric acid	304.21160	OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl	Ambochlorin	chloraminophen	JCKYGMPEJWAADB-UHFFFAOYSA-N	gamma-[p-di(2-chloroethyl)aminophenyl]butyric acid	Leukeran	phenylbutyric acid nitrogen mustard	InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)	4-[p-[bis(2-chloroethyl)amino]phenyl]butyric acid	Chlorambucil		chebi:25384		wikipedia	Chlorambucil;	;cas	305-03-3;	;lincs	LSM-2645;	;kegg	D00266;	;pdbechem	CBL;	;formula	C14H19Cl2NO2;	;beilstein	999011;	;drugbank	DB00291;	;pmid	23233721	22025197	23667729	23725434	24223689	23295789	22978684	23521128	24098639	23665800	23683018	24147900	23822827;	;reaxys	999011
chebi:30828				trans-vaccenate(1-)		CCCCCC\\C=C\\CCCCCCCCCC([O-])=O	(11E)-octadecenoate	trans-octadec-11-enoate	trans-vaccenate	C18H33O2	11(E)-vaccenate	trans-11-octadecenoate	UWHZIFQPPBDJPM-BQYQJAHWSA-M	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1/b8-7+	octadec-11(E)-enoate	(11E)-octadec-11-enoate	281.45342	trans-11-vaccenate		chebi:78049	chebi:50498		formula	C18H33O2
chebi:128940				N-[(3S,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		GIJXROWDOWXZEB-IUVSGJEMSA-N	C36H51Cl2N3O5	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl	676.714	InChI=1S/C36H51Cl2N3O5/c1-24-20-41(25(2)23-42)36(44)30-19-29(39-35(43)28-11-6-5-7-12-28)14-16-33(30)46-26(3)10-8-9-17-45-34(24)22-40(4)21-27-13-15-31(37)32(38)18-27/h13-16,18-19,24-26,28,34,42H,5-12,17,20-23H2,1-4H3,(H,39,43)/t24-,25+,26+,34+/m1/s1		chebi:24995		lincs	LSM-40492;	;formula	C36H51Cl2N3O5
chebi:52273				carbocyanin DBTC		InChI=1S/C30H27N2S2.BrH/c1-4-31-27(33-25-16-14-21-10-6-8-12-23(21)29(25)31)18-20(3)19-28-32(5-2)30-24-13-9-7-11-22(24)15-17-26(30)34-28;/h6-19H,4-5H2,1-3H3;1H/q+1;/p-1	Stains-all	C30H27BrN2S2	MPBRYMWMMKKRGC-UHFFFAOYSA-M	1-ethyl-2-[3-(1-ethylnaphtho[1,2-d][1,3]thiazol-2(1H)-ylidene)-2-methylprop-1-en-1-yl]naphtho[1,2-d][1,3]thiazol-1-ium bromide	3,3'-Diethyl-9-methyl-4,5,4',5'-dibenzothiacarbocyanine bromide	4,5,4',5'-Dibenzo-3,3'-diethyl-9-methylthiacarbocyanine bromide	[Br-].[H]C(=C(C)C([H])=C1Sc2ccc3ccccc3c2N1CC)c1sc2ccc3ccccc3c2[n+]1CC	559.58300				cas	7423-31-6;	;formula	C30H27BrN2S2
chebi:73300				poly(deoxythymidylic acid)		5'-Thymidylic acid, polymers	poly[d(T)]	Poly T	5'-Thymidylic acid, homopolymer	Polydeoxyribothymidylic acid	Thymidylic acid polymer	Poly(dT)	Poly(T)	Polydeoxythymidylic acid	C20H28N4O15P2(C10H13N2O7P)n	Polythymidine	Polythymidylic acid		chebi:15986		cas	25086-81-1;	;pmid	8647821;	;formula	C20H28N4O15P2(C10H13N2O7P)n
chebi:33652				alkatriyne		alkatriyne	alkatriynes		chebi:33650		formula	
chebi:85550				9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate		C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C([O-])=O	C22H31O4	InChI=1S/C22H32O4/c1-13(19(24)25)16-6-7-17-18-5-4-14-12-15(23)8-9-21(14,3)22(18,26)11-10-20(16,17)2/h12-13,16-18,26H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16+,17-,18-,20+,21-,22+/m0/s1	9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate	359.47970	JHVIIDLZSOMCBJ-MPITXTFFSA-M		chebi:50160		pmid	21987574;	;formula	C22H31O4;	;metacyc	CPD-13744
chebi:27539		chebi:24879	chebi:43625	chebi:5978		isatin		O=C1Nc2ccccc2C1=O	isatin	Isatin	ISATIN	indole-2,3-dione	1H-indole-2,3-dione	JXDYKVIHCLTXOP-UHFFFAOYSA-N	147.13080	C8H5NO2	InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)		chebi:24793		wikipedia	Isatin;	;pdbechem	ISN;	;kegg	C11129;	;formula	C8H5NO2;	;beilstein	383659;	;metacyc	ISATIN;	;knapsack	C00026981;	;reaxys	383659;	;cas	91-56-5;	;gmelin	165206;	;drugbank	DB02095;	;pmid	26846278	9510091	16236622	1650428	17447419	15876476	17330218	19834914	23744416
chebi:111136				N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		HYZLHQOJAWWHRH-INVAMZEASA-N	C31H47N3O6S	589.789	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C	InChI=1S/C31H47N3O6S/c1-22-11-14-27(15-12-22)41(37,38)33(7)20-30-23(2)19-34(24(3)21-35)31(36)28-18-26(32(5)6)13-16-29(28)40-25(4)10-8-9-17-39-30/h11-16,18,23-25,30,35H,8-10,17,19-21H2,1-7H3/t23-,24-,25+,30-/m0/s1		chebi:24995		lincs	LSM-22579;	;formula	C31H47N3O6S
chebi:113903				(2S)-4-[(4R,5S)-5-[[cyclohexylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-3-butyn-2-ol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@H](C)O)O[C@@H]1CN(C)CC3CCCCC3)[C@H](C)CO	C26H40N2O5S	492.673	GRNMGBYBKFXPAP-NAZDKBRTSA-N	InChI=1S/C26H40N2O5S/c1-19-15-28(20(2)18-29)34(31,32)26-13-12-22(11-10-21(3)30)14-24(26)33-25(19)17-27(4)16-23-8-6-5-7-9-23/h12-14,19-21,23,25,29-30H,5-9,15-18H2,1-4H3/t19-,20-,21+,25-/m1/s1		chebi:35618		lincs	LSM-25335;	;formula	C26H40N2O5S
chebi:39079				linkable PD173955 analogue		426.29818	PD173955 aminomethyl analogue	C21H17Cl2N5O	Cn1c2nc(Nc3cccc(CN)c3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O	NUQCXBVHWKCTQL-UHFFFAOYSA-N	InChI=1S/C21H17Cl2N5O/c1-28-19-13(9-15(20(28)29)18-16(22)6-3-7-17(18)23)11-25-21(27-19)26-14-5-2-4-12(8-14)10-24/h2-9,11H,10,24H2,1H3,(H,25,26,27)	2-{[3-(aminomethyl)phenyl]amino}-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one		chebi:23697		formula	C21H17Cl2N5O
chebi:77852				9(S)-HODE(1-)		295.43750	C18H31O3	CCCCC\\C=C/C=C/[C@@H](O)CCCCCCCC([O-])=O	(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoate	InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+/t17-/m1/s1	NPDSHTNEKLQQIJ-UINYOVNOSA-M		chebi:76567	chebi:59835	chebi:131861	chebi:131860		pmid	9305900;	;formula	C18H31O3
chebi:64683				1-acyl-sn-glycerol		1-acyl-sn-glycerol	OC[C@H](O)COC([*])=O	1-acyl-sn-glycerols	C4H7O4R		chebi:35759		formula	C4H7O4R;	;lipid_maps_instance	LMGL01010000
chebi:94198				LSM-4818		CN(C)CCOC1=C(C=C(C=C1OC)C=CC(=O)N2CCC=CC2=O)OC	FMGMZBMADZKXRH-UHFFFAOYSA-N	C20H26N2O5	InChI=1S/C20H26N2O5/c1-21(2)11-12-27-20-16(25-3)13-15(14-17(20)26-4)8-9-19(24)22-10-6-5-7-18(22)23/h5,7-9,13-14H,6,10-12H2,1-4H3	374.432				lincs	LSM-4818;	;formula	C20H26N2O5
chebi:32346				gamma-Terpinyl acetate		ZKKBZSOYCMSYRW-UHFFFAOYSA-N	CC(=O)OC1(C)CCC(CC1)=C(C)C	Cyclohexanol, 1-methyl-4-(1-methylethylidene)-, 1-acetate	C12H20O2	p-Menth-4-en-1-yl acetate	InChI=1S/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h5-8H2,1-4H3	gamma-Terpinyl acetate	196.286				cas	10235-63-9;	;kegg	C12302;	;formula	C12H20O2
chebi:21409				L-tryptophyl quinone		(S)-3-(2-amino-2-carboxyethyl)-6,7-indolinedione	L-tryptophyl quinone	(S,S)-3-(2-amino-2-carboxyethyl)-4-[3-(2-amino-2-carboxyethyl)-1H-indol-2-yl]-6,7-indolinedione		chebi:21410		
chebi:9429				tectorigenin		5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one	COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O	C16H12O6	InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3	OBBCRPUNCUPUOS-UHFFFAOYSA-N	5,7,4'-trihydroxy-6-methoxyisoflavone	300.26290		chebi:38756	chebi:55465		wikipedia	Tectorigenin;	;kegg	C10534;	;hmdb	HMDB42024;	;formula	C16H12O6;	;lipid_maps_instance	LMPK12050385;	;cas	548-77-6;	;pmid	23461431	24380276	25856699	25480515;	;knapsack	C00002577;	;reaxys	305601
chebi:86607				dibenzodioxicin		InChI=1S/C30H36O9/c1-6-21(32)17-10-19-20-11-18(22(33)7-2)14-26(37-5)30(20)39-28(16-8-9-23(34)24(12-16)35-3)27(15-31)38-29(19)25(13-17)36-4/h8-14,21-22,27-28,31-34H,6-7,15H2,1-5H3	JMRHJEQFVIYYOZ-UHFFFAOYSA-N	C30H36O9	CCC(C1=CC=2C=3C=C(C=C(C3OC(C=4C=CC(=C(C4)OC)O)C(CO)OC2C(=C1)OC)OC)C(CC)O)O	540.235932732		chebi:51683		formula	C30H36O9
chebi:128038				N-[[(3S,9S,10S)-16-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C35H53N5O7/c1-22-19-40(23(2)21-41)34(43)29-18-28(36-35(44)37-32-25(4)38-47-26(32)5)15-16-30(29)46-24(3)12-10-11-17-45-31(22)20-39(6)33(42)27-13-8-7-9-14-27/h15-16,18,22-24,27,31,41H,7-14,17,19-21H2,1-6H3,(H2,36,37,44)/t22-,23-,24-,31+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4	C35H53N5O7	655.826	FHADXZSABCGRQM-ILSPQUDCSA-N		chebi:24995		lincs	LSM-39594;	;formula	C35H53N5O7
chebi:101529				N-[(2S,3R,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-2-fluorobenzamide		C15H21FN2O3	InChI=1S/C15H21FN2O3/c16-12-4-2-1-3-11(12)15(20)18-13-6-5-10(7-8-17)21-14(13)9-19/h1-4,10,13-14,19H,5-9,17H2,(H,18,20)/t10-,13-,14-/m1/s1	DUQQDWAUZUWJHX-LERXQTSPSA-N	C1C[C@H]([C@H](O[C@H]1CCN)CO)NC(=O)C2=CC=CC=C2F	296.338				lincs	LSM-12892;	;formula	C15H21FN2O3
chebi:96180				3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	InChI=1S/C32H40N4O7S/c1-21-18-36(22(2)20-37)44(40,41)30-15-10-24(23-8-7-9-25(16-23)31(38)34(3)4)17-28(30)43-29(21)19-35(5)32(39)33-26-11-13-27(42-6)14-12-26/h7-17,21-22,29,37H,18-20H2,1-6H3,(H,33,39)/t21-,22+,29-/m1/s1	CBOPBGRHGQIOTR-UETOGOEVSA-N	C32H40N4O7S	624.750				lincs	LSM-7559;	;formula	C32H40N4O7S
chebi:30578				hydridosilicate(1-)		hydridosilicate(1-)	YENZRLHDDWKZRA-UHFFFAOYSA-N	silanidediyl	SiH(-)	Silylidyne anion	HSi	[Si-][H]	29.09344	[SiH](-)	InChI=1S/HSi/h1H/q-1				gmelin	255;	;formula	HSi
chebi:18148		chebi:12319	chebi:42761	chebi:22387	chebi:10243		alpha-D-glucose 1,6-bisphosphate		InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1	RWHOZGRAXYWRNX-VFUOTHLCSA-N	alpha-D-Glucose 1,6-biphosphate	1,6-di-O-phosphono-alpha-D-glucopyranose	alpha-D-glucopyranose 1,6-bis(dihydrogen phosphate)	O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H](OP(O)(O)=O)[C@@H]1O	340.11568	C6H13O12P2	D-Glucose 1,6-biphosphate		chebi:17680		pdbechem	G16;	;kegg	C00660	C01231;	;hmdb	HMDB03514;	;formula	C6H13O12P2;	;cas	10139-18-1;	;drugbank	DB02835;	;reaxys	94613;	;pmid	1449560;	;metacyc	ALPHA-GLUCOSE-16-BISPHOSPHATE
chebi:93620				2-[[2-(4-ethoxyphenyl)-5-methyl-4-oxazolyl]methylthio]-N-(2-furanylmethyl)acetamide		CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)NCC3=CC=CO3	C20H22N2O4S	DOVJOUHJSWWBDX-UHFFFAOYSA-N	386.467	InChI=1S/C20H22N2O4S/c1-3-24-16-8-6-15(7-9-16)20-22-18(14(2)26-20)12-27-13-19(23)21-11-17-5-4-10-25-17/h4-10H,3,11-13H2,1-2H3,(H,21,23)				lincs	LSM-4081;	;formula	C20H22N2O4S
chebi:109469				2-[(4-methylphenyl)hydrazinylidene]-3-oxo-3-pyridin-4-ylpropanal		C15H13N3O2	CC1=CC=C(C=C1)NN=C(C=O)C(=O)C2=CC=NC=C2	267.283	JSSCFAOMJYSWJY-UHFFFAOYSA-N	InChI=1S/C15H13N3O2/c1-11-2-4-13(5-3-11)17-18-14(10-19)15(20)12-6-8-16-9-7-12/h2-10,17H,1H3				lincs	LSM-20866;	;formula	C15H13N3O2
chebi:114871				N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-2-[[1-(3-methylphenyl)-2-imidazolyl]thio]acetamide		InChI=1S/C16H17N5OS3/c1-3-23-16-20-19-14(25-16)18-13(22)10-24-15-17-7-8-21(15)12-6-4-5-11(2)9-12/h4-9H,3,10H2,1-2H3,(H,18,19,22)	CCSC1=NN=C(S1)NC(=O)CSC2=NC=CN2C3=CC=CC(=C3)C	391.538	C16H17N5OS3	BQSDVILHDHVVLP-UHFFFAOYSA-N				lincs	LSM-26333;	;formula	C16H17N5OS3
chebi:53106				aflatoxin B1 8,9-dihydrodiol		[H][C@]12OC(O)C(O)[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12	346.28830	C17H14O8	(6aS,9aR)-8,9-dihydroxy-4-methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione	JRZBEIPOZPNWID-MIOCFURKSA-N	InChI=1S/C17H14O8/c1-22-7-4-8-11(12-13(19)16(21)25-17(12)23-8)14-10(7)5-2-3-6(18)9(5)15(20)24-14/h4,12-13,16-17,19,21H,2-3H2,1H3/t12-,13?,16?,17+/m1/s1				cas	75084-29-6;	;beilstein	8513204;	;pmid	11409944;	;formula	C17H14O8
chebi:66691				melophlin P		C22H39NO3	(3Z)-3-(1-hydroxyhexadecylidene)-1,5-dimethylpyrrolidine-2,4-dione	TZDVTFYLQHHLND-VXPUYCOJSA-N	CCCCCCCCCCCCCCC\\C(O)=C1/C(=O)C(C)N(C)C1=O	InChI=1S/C22H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(24)20-21(25)18(2)23(3)22(20)26/h18,24H,4-17H2,1-3H3/b20-19-	365.55000		chebi:33823	chebi:74223		chemspider	10481498;	;pmid	16755057	19035571;	;formula	C22H39NO3;	;reaxys	10387771
chebi:71256				(R,R)-asenapine		C17H16ClNO	285.76800	VSWBSWWIRNCQIJ-GJZGRUSLSA-N	[H][C@@]12CN(C)C[C@@]1([H])c1cc(Cl)ccc1Oc1ccccc21	(3aR,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole	InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m0/s1		chebi:71255		lincs	LSM-5679;	;formula	C17H16ClNO
chebi:96870				(8S,9S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C23H41N5O3	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3CCCCC3)N=N2)[C@H](C)CO	ZIMKOTFORJXDIC-NNMXDRDESA-N	InChI=1S/C23H41N5O3/c1-18-12-28(19(2)16-29)23(30)10-7-11-27-14-21(24-25-27)17-31-22(18)15-26(3)13-20-8-5-4-6-9-20/h14,18-20,22,29H,4-13,15-17H2,1-3H3/t18-,19+,22+/m0/s1	435.604		chebi:24995		lincs	LSM-8249;	;formula	C23H41N5O3
chebi:85764				lysophosphatidylcholine P-18:3		LPC P-18:3/0.0	LPC(P-18:3)	lysoPC(P-18:3)	503.652062	C26H48NO6P	GPCho P-18:3/0.0	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO\\C=C\\[*]	lysoPC P-18:3	lysophosphatidylcholine(P-18:3)	GPCho(P-18:3)		chebi:17832		formula	C26H48NO6P
chebi:129557				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		GTUQXIUJJGJFLR-CNFUJFEGSA-N	InChI=1S/C34H46F3N5O6S/c1-23-17-42(24(2)21-43)33(44)29-16-28(39-49(45,46)32-20-41(5)22-38-32)13-14-30(29)48-25(3)8-6-7-15-47-31(23)19-40(4)18-26-9-11-27(12-10-26)34(35,36)37/h9-14,16,20,22-25,31,39,43H,6-8,15,17-19,21H2,1-5H3/t23-,24-,25+,31+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	709.822	C34H46F3N5O6S		chebi:24995		lincs	LSM-41108;	;formula	C34H46F3N5O6S
chebi:82067				Ditalimfos		299.28300	CCOP(=S)(OCC)N1C(=O)c2ccccc2C1=O	C12H14NO4PS	InChI=1S/C12H14NO4PS/c1-3-16-18(19,17-4-2)13-11(14)9-7-5-6-8-10(9)12(13)15/h5-8H,3-4H2,1-2H3	MTBZIGHNGSTDJV-UHFFFAOYSA-N		chebi:87198		cas	5131-24-8;	;kegg	C18925;	;formula	C12H14NO4PS
chebi:40929				5-[3-(benzyloxy)benzyl]-6-hydroxy-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione		[H]Oc1c(c(=O)n([H])c(=O)n1C([H])([H])OC([H])([H])C([H])([H])O[H])C([H])([H])c1c([H])c([H])c([H])c(OC([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c1[H]	C21H22N2O6	398.40926	CAWXCABXSPTFRN-UHFFFAOYSA-N	InChI=1S/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,24,26H,9-10,12-14H2,(H,22,25,27)	5-[3-(benzyloxy)benzyl]-6-hydroxy-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione	1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-HYDROXYPYRIMIDINE-2,4(1H,3H)-DIONE				pdbechem	BBB;	;formula	C21H22N2O6
chebi:52873				NIR-1(2-)		InChI=1S/C38H42N2O11S3/c1-6-39-31-19-17-27-28(23-26(53(46,47)48)24-32(27)54(49,50)51)35(31)38(4,5)34(39)15-11-9-7-8-10-14-33-37(2,3)29-22-25(36(41)42)16-18-30(29)40(33)20-12-13-21-52(43,44)45/h7-11,14-19,22-24H,6,12-13,20-21H2,1-5H3,(H3-,41,42,43,44,45,46,47,48,49,50,51)/p-2	796.92600	NIR-1 anion	JNIXKWSQYBOVOD-UHFFFAOYSA-L	2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate	C38H40N2O11S3	2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate	[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O		chebi:33554		formula	C38H40N2O11S3
chebi:98501				N-[(2R,4aR,12aR)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide		CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC4=C(C=C(C=C4)NC(=O)C5CCOCC5)C(=O)N3C	HKYXYLDUIXPRSO-BKULYWANSA-N	InChI=1S/C27H38N4O6/c1-29-9-11-31(12-10-29)25(32)16-20-4-5-22-24(37-20)17-36-23-6-3-19(15-21(23)27(34)30(22)2)28-26(33)18-7-13-35-14-8-18/h3,6,15,18,20,22,24H,4-5,7-14,16-17H2,1-2H3,(H,28,33)/t20-,22-,24+/m1/s1	514.615	C27H38N4O6				lincs	LSM-9880;	;formula	C27H38N4O6
chebi:80465				cis-3-Chloroallyl aldehyde		Cl\\C=C/C=O	ZSOPPQGHWJVKJB-UPHRSURJSA-N	90.50800	cis-3-Chloro-2-propenal	C3H3ClO	InChI=1S/C3H3ClO/c4-2-1-3-5/h1-3H/b2-1-				kegg	C16348;	;formula	C3H3ClO
chebi:104938				1-[2-[(4-chlorophenyl)thio]ethyl]-3-(2-methoxyphenyl)thiourea		C16H17ClN2OS2	InChI=1S/C16H17ClN2OS2/c1-20-15-5-3-2-4-14(15)19-16(21)18-10-11-22-13-8-6-12(17)7-9-13/h2-9H,10-11H2,1H3,(H2,18,19,21)	COC1=CC=CC=C1NC(=S)NCCSC2=CC=C(C=C2)Cl	352.905	MTCQSHONQUVLPE-UHFFFAOYSA-N				lincs	LSM-16301;	;formula	C16H17ClN2OS2
chebi:30243				fluoridooxygen(1+)		InChI=1S/FO/c1-2/q+1	34.99780	AYDJPXZJMHGWTB-UHFFFAOYSA-N	O=[F+]	OF(+)	FO	fluoridooxygen(1+)				gmelin	647205;	;formula	FO
chebi:119732				N-[[(2R,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		XZDMLRGMHLQVSQ-BKSPAHHJSA-N	InChI=1S/C29H36N4O5/c1-20-17-33(21(2)19-34)28(36)24-13-23(8-11-29(37)9-4-5-10-29)16-31-27(24)38-25(20)18-32(3)26(35)14-22-7-6-12-30-15-22/h6-7,12-13,15-16,20-21,25,34,37H,4-5,9-10,14,17-19H2,1-3H3/t20-,21+,25-/m0/s1	C29H36N4O5	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@H](C)CO	520.621		chebi:35618		lincs	LSM-31176;	;formula	C29H36N4O5
chebi:9776				tulipinolide		epitulipinolide	290.35420	Tulipinolide	8alpha-acetoxycostunolide	InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15+,16+/m0/s1	CC(=O)O[C@H]1C\\C(C)=C\\CC\\C(C)=C\\[C@H]2OC(=O)C(=C)[C@H]12	C17H22O4	(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl acetate	UPNVKIZABMRHNR-DUUXJKDPSA-N		chebi:73011		beilstein	1626295;	;kegg	C09564;	;formula	C17H22O4;	;cas	24164-12-3;	;pmid	5446985	6476889	5810209;	;knapsack	C00003378;	;reaxys	1626295
chebi:116429				N-[[[(4-methoxyphenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]-2-furancarboxamide		InChI=1S/C14H13N3O4S/c1-20-10-6-4-9(5-7-10)12(18)16-17-14(22)15-13(19)11-3-2-8-21-11/h2-8H,1H3,(H,16,18)(H2,15,17,19,22)	C14H13N3O4S	COC1=CC=C(C=C1)C(=O)NNC(=S)NC(=O)C2=CC=CO2	FRUXRPWKBWGSKB-UHFFFAOYSA-N	319.337		chebi:22723		lincs	LSM-27883;	;formula	C14H13N3O4S
chebi:125236				8-[2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylidene]hydrazinyl]-8-oxooctanoic acid methyl ester		XCCWDQMCNYJXRH-UHFFFAOYSA-N	C19H34N2O5	InChI=1S/C19H34N2O5/c1-19(2)14-25-18(26-15-19)12-8-9-13-20-21-16(22)10-6-4-5-7-11-17(23)24-3/h13,18H,4-12,14-15H2,1-3H3,(H,21,22)	370.484	CC1(COC(OC1)CCCC=NNC(=O)CCCCCCC(=O)OC)C		chebi:4986		lincs	LSM-36704;	;formula	C19H34N2O5
chebi:9207				sotalol hydrochloride		N-(2-hydroxy-2-{4-[(methylsulfonyl)amino]phenyl}ethyl)propan-2-aminium chloride	308.82500	N-isopropyl-beta-(4-methanesulfonamidophenyl)ethanolamine hydrochloride	4-(2-Isopropylamino-1-hydroxyaethyl)methanesulfonailid hydrochlorid	VIDRYROWYFWGSY-UHFFFAOYSA-N	N-{4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl}methanesulfonamide hydrochloride	4'-(1-hydroxy-2-(isopropylamino)ethyl)methanesulfonanilide monohydrochloride	Cl.CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1	Betapace AF	isopropylaminohydroxyethylmethanesulfonanilide hydrochloride	Betapace	sotalol monohydrochloride	C12H21ClN2O3S	sotalol HCl	InChI=1S/C12H20N2O3S.ClH/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17;/h4-7,9,12-15H,8H2,1-3H3;1H				cas	959-24-0;	;drugbank	DB00489;	;kegg	D01026;	;reaxys	4279514;	;formula	C12H21ClN2O3S
chebi:30286				tetraphenylstibonium		SbPh4(+)	tetraphenylstibanium	430.17560	InChI=1S/4C6H5.Sb/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+1	TETRAPHENYLANTIMONIUM ION	[SbPh4](+)	tetraphenylstibonium	C24H20Sb	tetraphenylantimonium(1+)	c1ccc(cc1)[Sb+](c1ccccc1)(c1ccccc1)c1ccccc1	SZOUUWBVOLRGQM-UHFFFAOYSA-N				pdbechem	118;	;reaxys	3910927;	;formula	C24H20Sb
chebi:106815				3-cyclohexyl-1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		YZLWJGCKUGDXHR-CMSZEEODSA-N	560.770	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	InChI=1S/C31H52N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h15-16,18,22-25,29,36H,7-14,17,19-21H2,1-6H3,(H,32,38)/t22-,23+,24+,29+/m0/s1	C31H52N4O5		chebi:24995		lincs	LSM-18170;	;formula	C31H52N4O5
chebi:64095				5,6-Ep-15S-HETE		5,6-Epoxytetraene	InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1	(7E,9E,11Z,13E)-(5S,6S,15S)-5,6-Epoxy-15-hydroxyeicosa-7,9,11,13-tetraenoic acid	334.44980	4-{(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraen-1-yl]oxiran-2-yl}butanoic acid	C20H30O4	5S,6S-epoxy-15S-hydroxy-7E,9E,11Z,13E-eicosatetraenoic acid	YNHSGCYEQVDEOY-UZDWIPAXSA-N	(7E,9E,11Z,13E)-(5S,6S,15S)-5,6-Epoxy-15-hydroxyicosa-7,9,11,13-tetraenoic acid	CCCCC[C@H](O)\\C=C\\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(O)=O		chebi:26208	chebi:61121	chebi:15904		kegg	C14815;	;reaxys	4701572;	;formula	C20H30O4;	;lipid_maps_instance	LMFA03060075
chebi:86054				O-(2,6-dimethylheptanoyl)carnitine		CC(C)CCCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C	3-[(2,6-dimethylheptanoyl)oxy]-4-(trimethylazaniumyl)butanoate	QBYXBONNCVATNQ-UHFFFAOYSA-N	301.42160	InChI=1S/C16H31NO4/c1-12(2)8-7-9-13(3)16(20)21-14(10-15(18)19)11-17(4,5)6/h12-14H,7-11H2,1-6H3	C16H31NO4		chebi:86493		hmdb	HMDB06320;	;formula	C16H31NO4
chebi:31766				Lazabemide hydrochloride		C8H10ClN3O.HCl	Lazabemide hydrochloride				cas	103878-83-7;	;kegg	D01097;	;formula	C8H10ClN3O.HCl
chebi:120527				2-[(2,4-dimethoxyphenyl)methylidene]-6-methylthiazolo[3,2-b][1,2,4]triazine-3,7-dione		CC1=NN2C(=O)C(=CC3=C(C=C(C=C3)OC)OC)SC2=NC1=O	HZXMJDIKLORSDU-UHFFFAOYSA-N	331.348	C15H13N3O4S	InChI=1S/C15H13N3O4S/c1-8-13(19)16-15-18(17-8)14(20)12(23-15)6-9-4-5-10(21-2)7-11(9)22-3/h4-7H,1-3H3		chebi:51681		lincs	LSM-31970;	;formula	C15H13N3O4S
chebi:115502				LSM-26959		417.410	COC1=C(C=C(C=C1)C2C(C(=O)C(=O)N2CCOCCO)C(=O)C3=CC=CO3)OC	InChI=1S/C21H23NO8/c1-27-14-6-5-13(12-16(14)28-2)18-17(19(24)15-4-3-9-30-15)20(25)21(26)22(18)7-10-29-11-8-23/h3-6,9,12,17-18,23H,7-8,10-11H2,1-2H3	C21H23NO8	PVFBKFGUZTYAFD-UHFFFAOYSA-N				lincs	LSM-26959;	;formula	C21H23NO8
chebi:97445				1-(2-methoxyphenyl)-3-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		484.589	C26H36N4O5	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C	MQWQDAVBIBJDRV-XFAGBWLFSA-N	InChI=1S/C26H36N4O5/c1-17-14-29(3)18(2)16-35-22-12-11-19(13-20(22)25(31)30(4)15-24(17)34-6)27-26(32)28-21-9-7-8-10-23(21)33-5/h7-13,17-18,24H,14-16H2,1-6H3,(H2,27,28,32)/t17-,18-,24-/m0/s1		chebi:24995		lincs	LSM-8824;	;formula	C26H36N4O5
chebi:84176				12-methyloctadecanoate		C19H37O2	InChI=1S/C19H38O2/c1-3-4-5-12-15-18(2)16-13-10-8-6-7-9-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/p-1	CCCCCCC(C)CCCCCCCCCCC([O-])=O	12-methyloctadecanoate(1-)	MEBDGIUGSQZVMA-UHFFFAOYSA-M	12-methylstearate	297.49640	12-methyloctadecanoate		chebi:78892	chebi:67013	chebi:57560		formula	C19H37O2
chebi:64777				2-amino-Delta(2)-thiazoline-4-carboxylic acid		2-amino-4-carboxythiazoline	C4H6N2O2S	InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)	2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid	VHPXSBIFWDAFMB-UHFFFAOYSA-N	2-amino-2-thiazoline-4-carboxylic acid	NC1=NC(CS1)C(O)=O	146.16800	2-Amino-delta(2)-thiazoline-4-carboxylic acid		chebi:26834		cas	2150-55-2;	;pmid	22353743	22350333;	;formula	C4H6N2O2S;	;reaxys	82360
chebi:28584		chebi:24427	chebi:5526		gossypol		gossypol	518.556	QBKSWRVVCFFDOT-UHFFFAOYSA-N	C30H30O8	InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3	CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O	Gossypol				cas	303-45-7;	;lincs	LSM-6229;	;kegg	C07667;	;knapsack	C00003136;	;formula	C30H30O8
chebi:116639				N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[N-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-methylanilino]acetamide		InChI=1S/C24H29N3O6S/c1-16-6-9-20(10-7-16)27(34(29,30)24-17(2)26-33-18(24)3)15-23(28)25-13-12-19-8-11-21(31-4)22(14-19)32-5/h6-11,14H,12-13,15H2,1-5H3,(H,25,28)	QETTZFHQNRGXBQ-UHFFFAOYSA-N	CC1=CC=C(C=C1)N(CC(=O)NCCC2=CC(=C(C=C2)OC)OC)S(=O)(=O)C3=C(ON=C3C)C	C24H29N3O6S	487.571		chebi:35358		lincs	LSM-28094;	;formula	C24H29N3O6S
chebi:2423				acetylleucyl-leucyl-norleucinal		(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-N-[(1S)-1-formylpentyl]-4-methylpentanamide	CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=O	Ac-Leu-leu-nle-al	InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1	N-acetylleucylleucylnorleucinal	N-acetyl-L-leucyl-N-[(2S)-1-oxohexan-2-yl]-L-leucinamide	N-Ac-Leu-leu-norleucinal	Acetylleucyl-leucyl-norleucinal	383.52550	FMYKJLXRRQTBOR-BZSNNMDCSA-N	C20H37N3O4	Acetyl-leucyl-leucyl-norleucine-aldehyde		chebi:17478	chebi:47923		pdbechem	CIB;	;kegg	C11306;	;formula	C20H37N3O4;	;cas	110044-82-1;	;reaxys	7656053	24182910;	;lincs	LSM-37060;	;pmid	8386372	11348878
chebi:104651				N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3	545.755	C31H51N3O5	QUSLWNNTNFDPAB-RWJVBYDYSA-N	InChI=1S/C31H51N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h15-16,18,22-25,29,35H,7-14,17,19-21H2,1-6H3/t22-,23-,24-,29-/m1/s1		chebi:24995		lincs	LSM-16014;	;formula	C31H51N3O5
chebi:29471				2-Amino-9,10-epoxy-8-oxodecanoic acid		215.247	2-Amino-9,10-epoxy-8-oxodecanoic acid	N[C@@H](CCCCCC(=O)C1CO1)C(O)=O	InChI=1S/C10H17NO4/c11-7(10(13)14)4-2-1-3-5-8(12)9-6-15-9/h7,9H,1-6,11H2,(H,13,14)/t7-,9?/m0/s1	C10H17NO4	PFDHVDFPTKSEKN-JAVCKPHESA-N		chebi:83925		kegg	C12027;	;formula	C10H17NO4
chebi:10248				alpha-D-glucosyl-(alpha-D-mannosyl)8-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol		alpha-D-Glucosyl-(alpha-D-mannosyl)8-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol		chebi:18341		kegg	C05870
chebi:29326				hydroxidooxidocarbon(.)		HOCO(.)	hydroxyoxomethyl	InChI=1S/CHO2/c2-1-3/h(H,2,3)	CHO2	ORTFAQDWJHRMNX-UHFFFAOYSA-N	hydrocarboxyl radical	hydroxycarbonyl	[H]O[C]=O	45.01744	hydroxidooxidocarbon(.)				beilstein	1901013;	;cas	2564-86-5;	;pmid	24071892;	;formula	CHO2;	;reaxys	1901013
chebi:72434				phosphatidylcholine 44:0-2OH		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	C52H104NO10P	GPCho(44:0-2OH)	PC 44:0-2OH	phosphatidylcholine(44:0-2OH)	PC(44:0-2OH)		chebi:57643		formula	C52H104NO10P
chebi:111917				1-[(5R,6S,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	C27H36N4O6	512.599	InChI=1S/C27H36N4O6/c1-18-14-31(25(32)17-35-4)19(2)16-37-23-13-21(29-27(34)28-20-9-7-6-8-10-20)11-12-22(23)26(33)30(3)15-24(18)36-5/h6-13,18-19,24H,14-17H2,1-5H3,(H2,28,29,34)/t18-,19+,24-/m0/s1	HLIQDYQETVADJC-GLDPYIMESA-N		chebi:24995		lincs	LSM-23330;	;formula	C27H36N4O6
chebi:116037				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		HPGQIGUDQFUDBC-PMAPCBKXSA-N	InChI=1S/C26H34N4O5/c1-6-24(31)28-19-10-11-20-22(13-19)35-16-18(3)30(26(33)21-9-7-8-12-27-21)14-17(2)23(34-5)15-29(4)25(20)32/h7-13,17-18,23H,6,14-16H2,1-5H3,(H,28,31)/t17-,18-,23-/m1/s1	482.573	C26H34N4O5	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=N3)C)OC)C		chebi:24995		lincs	LSM-27493;	;formula	C26H34N4O5
chebi:115887				2,2,2-trifluoro-N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C20H30F3N3O5S	NAKUAOPJLXDQOX-LBTNJELSSA-N	InChI=1S/C20H30F3N3O5S/c1-13-9-25(3)14(2)11-31-17-7-6-15(24-32(28,29)12-20(21,22)23)8-16(17)19(27)26(4)10-18(13)30-5/h6-8,13-14,18,24H,9-12H2,1-5H3/t13-,14-,18+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C	481.531		chebi:24995		lincs	LSM-27344;	;formula	C20H30F3N3O5S
chebi:75869				1-oleoyl-3-palmitoylglycerol		2-hydroxy-3-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate	1-(9Z)-octadecenoyl-3-hexadecanoylglycerol	C37H70O5	InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17-	NBBXPULYBQASLG-ZCXUNETKSA-N	594.94870	CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC\\C=C/CCCCCCCC	1-hexadecanoyl-3-(9Z)-octadecenoylglycerol		chebi:47777		reaxys	1717866;	;formula	C37H70O5
chebi:67956				Casearupestrin B, (rel)-		InChI=1S/C34H48O9/c1-8-10-11-12-13-14-15-16-28(38)42-29-22(4)33(7,18-17-21(3)9-2)27-20-25(37)19-26-31(40-23(5)35)43-32(41-24(6)36)34(26,27)30(29)39/h9,13-16,19,22,25,27,29-32,37,39H,2-3,8,10-12,17-18,20H2,1,4-7H3/b14-13+,16-15-/t22-,25+,27+,29-,30+,31+,32+,33-,34-/m1/s1	WGHDGSZCVSIZQE-WWRGVMLBSA-N	600.73950	[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(=O)\\C=C/C=C/CCCCC)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O	C34H48O9				pmid	21381705;	;formula	C34H48O9
chebi:125554				LSM-37078		JIUXQGFMZKHYME-UHFFFAOYSA-N	C19H22N4O3	InChI=1S/C19H22N4O3/c24-18(7-2-1-3-8-19(25)23-26)22-21-14-15-9-11-16(12-10-15)17-6-4-5-13-20-17/h4-6,9-14,26H,1-3,7-8H2,(H,22,24)(H,23,25)	C1=CC=NC(=C1)C2=CC=C(C=C2)C=NNC(=O)CCCCCC(=O)NO	354.404				lincs	LSM-37078;	;formula	C19H22N4O3
chebi:104211				N-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine		C1CC(C2=CC=CC=C2C1)NCC3=CC=C(C=C3)[N+](=O)[O-]	282.338	C17H18N2O2	SXADGYYMOIHTNA-UHFFFAOYSA-N	InChI=1S/C17H18N2O2/c20-19(21)15-10-8-13(9-11-15)12-18-17-7-3-5-14-4-1-2-6-16(14)17/h1-2,4,6,8-11,17-18H,3,5,7,12H2				lincs	LSM-15575;	;formula	C17H18N2O2
chebi:63988				N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol		1-phenyl-3-prop-2-en-1-yl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol	C19H21NO2	3-Allyl-2,3,4,5-tetrahydro-7,8-dihydroxy-1-phenyl-1H-3-benzazepine	SK&F 77434	295.37550	N-allyl-7,8-dihydroxy-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine	Skf-77434	3-allyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol	InChI=1S/C19H21NO2/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14/h2-7,11-12,17,21-22H,1,8-10,13H2	Oc1cc2CCN(CC=C)CC(c3ccccc3)c2cc1O	QBUVZVXIRYFENV-UHFFFAOYSA-N	SKF 77434				cas	104422-04-0;	;wikipedia	SKF-77434;	;lincs	LSM-1702;	;reaxys	1546935;	;formula	C19H21NO2
chebi:65579				cardivin D		C23H34O9	[H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](OC(=O)C(C)C)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(C)C	454.51070	WOJZAWJFEPVGSB-CHYAZBGWSA-N	2,10-dihydroxy-5-oxo-6,9-bis(isobutyloxy)germacran-8,12-olide	(3aR,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxododecahydrocyclodeca[b]furan-4,11-diyl bis(2-methylpropanoate)	InChI=1S/C23H34O9/c1-10(2)20(26)30-17-15-13(6)22(28)31-18(15)19(32-21(27)11(3)4)23(7,29)9-14(24)8-12(5)16(17)25/h10-12,14-15,17-19,24,29H,6,8-9H2,1-5,7H3/t12-,14-,15-,17-,18+,19-,23-/m0/s1		chebi:73011	chebi:3992	chebi:35681	chebi:26878		formula	C23H34O9
chebi:52355				dichlorine dioxide		O2Cl2	dioxygen dichloride	Cl2O2	Dichlordioxid				formula	Cl2O2
chebi:15768		chebi:46196	chebi:1405	chebi:11710	chebi:19909		3,5-diiodo-L-tyrosine		3,5-diiodo-L-tyrosine	DIT	3,5-DIIODOTYROSINE	432.98164	NYPYHUZRZVSYKL-ZETCQYMHSA-N	3,5-Diiodo-L-tyrosine	diiodotyrosine	DiIY	(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid	L-Diiodotyrosine	C9H9I2NO3	3,5-Diiodotyrosine	InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O	L-3,5-diiodotyrosine		chebi:23796	chebi:83822		beilstein	2218691;	;lincs	LSM-5697;	;pdbechem	TYI;	;hmdb	HMDB03474;	;formula	C9H9I2NO3;	;gmelin	1128682;	;cas	300-39-0;	;drugbank	DB03374;	;pmid	15206581	11344555	15589368;	;kegg	C01060;	;reaxys	2218691
chebi:103016				(3S,6aR,8S,10aR)-3-hydroxy-8-[2-[2-(1-methyl-4-imidazolyl)ethylamino]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		539.548	TWGHTEGHSVIJBR-KJJMTIBFSA-N	InChI=1S/C25H32F3N5O5/c1-32-11-18(30-15-32)8-9-29-23(35)10-20-6-7-21-22(38-20)14-37-13-19(34)12-33(21)24(36)31-17-4-2-16(3-5-17)25(26,27)28/h2-5,11,15,19-22,34H,6-10,12-14H2,1H3,(H,29,35)(H,31,36)/t19-,20-,21+,22-/m0/s1	C25H32F3N5O5	CN1C=C(N=C1)CCNC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3C(=O)NC4=CC=C(C=C4)C(F)(F)F)O				lincs	LSM-14362;	;formula	C25H32F3N5O5
chebi:121169				N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]-5-tetrazolyl]phenyl]-2-thiophenecarboxamide		CCOC1=CC=C(C=C1)NC(=O)CN2N=C(N=N2)C3=CC=CC=C3NC(=O)C4=CC=CS4	InChI=1S/C22H20N6O3S/c1-2-31-16-11-9-15(10-12-16)23-20(29)14-28-26-21(25-27-28)17-6-3-4-7-18(17)24-22(30)19-8-5-13-32-19/h3-13H,2,14H2,1H3,(H,23,29)(H,24,30)	PYMLELABQHUYOZ-UHFFFAOYSA-N	C22H20N6O3S	448.500				lincs	LSM-32612;	;formula	C22H20N6O3S
chebi:93405				LSM-3794		389.448	CC1(C2=C(C[C@H]3N1C(=O)N(C3=O)CC4=CC(=CC=C4)OC)C5=CC=CC=C5N2)C	GZMDFKPAEJIEIJ-LJQANCHMSA-N	InChI=1S/C23H23N3O3/c1-23(2)20-17(16-9-4-5-10-18(16)24-20)12-19-21(27)25(22(28)26(19)23)13-14-7-6-8-15(11-14)29-3/h4-11,19,24H,12-13H2,1-3H3/t19-/m1/s1	C23H23N3O3				lincs	LSM-3794;	;formula	C23H23N3O3
chebi:36868				hexaatomic nitrogen		N6				formula	N6
chebi:111239				2-[(2-methoxycarbonylanilino)-oxomethyl]-1-cyclohexanecarboxylic acid		InChI=1S/C16H19NO5/c1-22-16(21)12-8-4-5-9-13(12)17-14(18)10-6-2-3-7-11(10)15(19)20/h4-5,8-11H,2-3,6-7H2,1H3,(H,17,18)(H,19,20)	305.326	C16H19NO5	DEAVWQSRBJQFEW-UHFFFAOYSA-N	COC(=O)C1=CC=CC=C1NC(=O)C2CCCCC2C(=O)O		chebi:48470		lincs	LSM-22695;	;formula	C16H19NO5
chebi:37607				trans-octadec-9-ene		(9E)-9-octadecene	C18H36	trans-9-octadecene	HSNQNPCNYIJJHT-ISLYRVAYSA-N	252.47844	(E)-9-octadecene	(9E)-octadec-9-ene	InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/b18-17+	CCCCCCCC\\C=C\\CCCCCCCC		chebi:37605		beilstein	1721558;	;cas	7206-25-9;	;formula	C18H36
chebi:102446				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		C22H29N5O4	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C	427.498	ORFROPTWDCALKP-AUSJPIAWSA-N	InChI=1S/C22H29N5O4/c1-14-10-25-15(2)13-31-19-9-16(26-21(28)18-11-23-7-8-24-18)5-6-17(19)22(29)27(3)12-20(14)30-4/h5-9,11,14-15,20,25H,10,12-13H2,1-4H3,(H,26,28)/t14-,15-,20+/m0/s1		chebi:24995		lincs	LSM-13797;	;formula	C22H29N5O4
chebi:88836				Hexyl salicylic acid		Hexyl 2-hydroxybenzoate	CCCCCCOC(C1=CC=CC=C1O)=O	Hexyl 2-hydroxybenzoic acid	InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3	DUKPKQFHJQGTGU-UHFFFAOYSA-N	C13H18O3	hexyl 2-hydroxybenzoate	Hexyl salicylate	222.281		chebi:36054		hmdb	HMDB61943;	;pmid	23698768	19451186	24421258	22675672	19221142	9705899;	;formula	C13H18O3
chebi:112038				1-cyclohexyl-3-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H40N4O4	ZWOJFBYNCHARNU-BSRJHKFKSA-N	InChI=1S/C25H40N4O4/c1-17-14-28(3)18(2)16-33-22-12-11-20(27-25(31)26-19-9-7-6-8-10-19)13-21(22)24(30)29(4)15-23(17)32-5/h11-13,17-19,23H,6-10,14-16H2,1-5H3,(H2,26,27,31)/t17-,18-,23-/m0/s1	460.610	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-23451;	;formula	C25H40N4O4
chebi:71062				quinol sulfate		hydroquinone monosulfate	190.175	FPXPQMOQWJZYBL-UHFFFAOYSA-N	C=1C=C(C=CC1OS(O)(=O)=O)O	Hydroquinone mono(hydrogen sulfate)	4-hydroxyphenyl hydrogen sulfate	hydroquinone sulfate	C6H6O5S	InChI=1S/C6H6O5S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4,7H,(H,8,9,10)	quinol monosulfate	1,4-Benzenediol, mono(hydrogen sulfate)		chebi:37919		cas	17438-29-8;	;pmid	22770225	6880243	6046551;	;formula	C6H6O5S;	;reaxys	2050080
chebi:37698				L-gulose		L-gulo-hexose	L-Gul	L-gulose	C6H12O6		chebi:37691		formula	C6H12O6
chebi:90406				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc		Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-6)GalNAcalpha	InChI=1S/C64H107N5O46/c1-15(78)65-29-39(88)49(111-63-47(96)54(36(85)22(8-72)103-63)114-59-31(67-17(3)80)41(90)50(25(11-75)107-59)109-61-45(94)43(92)34(83)20(6-70)101-61)24(10-74)105-57(29)99-14-28-38(87)53(33(56(98)100-28)69-19(5)82)113-58-30(66-16(2)79)40(89)52(27(13-77)106-58)112-64-48(97)55(37(86)23(9-73)104-64)115-60-32(68-18(4)81)42(91)51(26(12-76)108-60)110-62-46(95)44(93)35(84)21(7-71)102-62/h20-64,70-77,83-98H,6-14H2,1-5H3,(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,69,82)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54+,55+,56+,57-,58+,59+,60+,61+,62+,63+,64+/m1/s1	C64H107N5O46	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-GalNAc	1682.543	Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-6(Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-3)GalNAca	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-alpha-D-galactosamine	[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OC[C@H]5O[C@@H]([C@@H]([C@H]([C@H]5O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)NC(C)=O)O)O)NC(C)=O)NC(=O)C)O)NC(C)=O)O)O)NC(C)=O)O	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-galactopyranose	Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-6(Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3)GalNAcalpha	JNLJKGLHKYYMQM-PEEOVYGYSA-N				pmid	25568069;	;formula	C64H107N5O46
chebi:79297				2-deoxy-alpha-L-fucosylaclacinomycin S		methyl (R,2R,4S)-4-{[2,6-dideoxy-alpha-L-lyxo-hexopyranosyl-(1->4)-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl-(1->4)-2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate	2-deoxy-L-fucosyl-(1->4)-2-deoxy-L-fucosyl-(1->4)-L-rhodosaminyl-(1->4')-aklavinone	C42H55NO16	CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC	DEGUCPPGAZTULS-UJSHPDKWSA-N	InChI=1S/C42H55NO16/c1-8-42(52)16-27(32-21(34(42)41(51)53-7)12-22-33(38(32)50)37(49)31-20(36(22)48)10-9-11-24(31)44)57-28-13-23(43(5)6)39(18(3)55-28)58-30-15-26(46)40(19(4)56-30)59-29-14-25(45)35(47)17(2)54-29/h9-12,17-19,23,25-30,34-35,39-40,44-47,50,52H,8,13-16H2,1-7H3/t17-,18-,19-,23-,25-,26-,27-,28-,29-,30-,34-,35+,39+,40+,42+/m0/s1	829.88320		chebi:25248	chebi:25830		pmid	15078101;	;formula	C42H55NO16;	;reaxys	11218075
chebi:30095				hydrazinide		H2NNH(-)	31.03730	hydrazinide	diazanide	InChI=1S/H3N2/c1-2/h1H,2H2/q-1	H3N2	XPXMKIXDFWLRAA-UHFFFAOYSA-N	N[NH-]				formula	H3N2
chebi:1774				(E)-4-(trimethylammonio)but-2-enoic acid		144.19160	4-(Trimethylammonio)but-2-enoate	(2E)-3-carboxy-N,N,N-trimethylprop-2-en-1-aminium	GUYHPGUANSLONG-SNAWJCMRSA-O	InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1/b5-4+	C[N+](C)(C)C\\C=C\\C(O)=O	C7H14NO2		chebi:48867		beilstein	1764693;	;kegg	C04114;	;reaxys	1764693;	;formula	C7H14NO2
chebi:125975				N-[[(3S,9S,10S)-16-benzamido-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		LFSFSXVVLAKPPY-ZVJSOJQNSA-N	C35H44N4O6	InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26-,32+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	616.748		chebi:24995		lincs	LSM-37542;	;formula	C35H44N4O6
chebi:122946				2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CN(C)C	467.558	C26H33N3O5	InChI=1S/C26H33N3O5/c1-16(17-7-5-4-6-8-17)27-24(31)13-19-12-21-20-11-18(28-25(32)14-29(2)3)9-10-22(20)34-26(21)23(15-30)33-19/h4-11,16,19,21,23,26,30H,12-15H2,1-3H3,(H,27,31)(H,28,32)/t16-,19-,21+,23-,26-/m0/s1	DDTMCUFVLBWJID-YPQJORDQSA-N		chebi:22475		lincs	LSM-34389;	;formula	C26H33N3O5
chebi:125896				(3R,6aS,8R,10aS)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		527.577	C26H36F3N3O5	HHVWVEGTWNMCFE-BXXSPATCSA-N	C1CCC(CC1)CNC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)NC4=CC=C(C=C4)C(F)(F)F)O	InChI=1S/C26H36F3N3O5/c27-26(28,29)18-6-8-19(9-7-18)31-25(35)32-14-20(33)15-36-16-23-22(32)11-10-21(37-23)12-24(34)30-13-17-4-2-1-3-5-17/h6-9,17,20-23,33H,1-5,10-16H2,(H,30,34)(H,31,35)/t20-,21-,22+,23-/m1/s1				lincs	LSM-37463;	;formula	C26H36F3N3O5
chebi:20408				4-hydroxylamino-2,6-dinitrotoluene		C7H7N3O5	InChI=1S/C7H7N3O5/c1-4-6(9(12)13)2-5(8-11)3-7(4)10(14)15/h2-3,8,11H,1H3	HTTDEAQRSCMCQS-UHFFFAOYSA-N	213.14760	Cc1c(cc(NO)cc1[N+]([O-])=O)[N+]([O-])=O				cas	59283-75-9;	;kegg	C16392;	;reaxys	3084873;	;formula	C7H7N3O5;	;metacyc	CPD-10457
chebi:29289		chebi:13795	chebi:8948		S-alkyl thiosulfate		HO3S2R	S-Alkyl thiosulfate	S-alkyl thiosulfates	OS(=O)(=O)S[*]	113.13600				kegg	C02885;	;formula	HO3S2R
chebi:126203				N-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C)[C@@H](C)CO	403.516	DQZQMUYWPNMKBM-SIFCLUCFSA-N	C22H33N3O4	InChI=1S/C22H33N3O4/c1-14-11-25(15(2)13-26)21(27)10-17-9-18(23-22(28)16-5-6-16)7-8-19(17)29-20(14)12-24(3)4/h7-9,14-16,20,26H,5-6,10-13H2,1-4H3,(H,23,28)/t14-,15+,20+/m1/s1				lincs	LSM-37770;	;formula	C22H33N3O4
chebi:46971		chebi:27285	chebi:32294		premnaspirodiene		(-)-premnaspirodiene	C[C@@H]1CCC=C(C)[C@]11CC[C@H](C1)C(C)=C	204.35110	premnaspirodiene	WEZDOYDDKIHCLM-RBSFLKMASA-N	InChI=1S/C15H24/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1	(-)-vetispiradiene	C15H24	(2R,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-ene		chebi:36754		kegg	C12142;	;knapsack	C00007637;	;metacyc	CPD-4703;	;formula	204.35110	C15H24;	;pmid	7706281	12504906	16309622	17715131
chebi:128540				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		InChI=1S/C30H38N6O6/c1-18-15-36(20(3)17-37)29(39)23-8-7-9-24(32-28(38)25-14-19(2)33-35(25)5)27(23)42-26(18)16-34(4)30(40)31-21-10-12-22(41-6)13-11-21/h7-14,18,20,26,37H,15-17H2,1-6H3,(H,31,40)(H,32,38)/t18-,20+,26+/m0/s1	C30H38N6O6	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	578.660	HPUYAVSHZWULCP-QRRVGDGBSA-N				lincs	LSM-40094;	;formula	C30H38N6O6
chebi:65558				callophycoic acid B		QVXPDENFBGGWAY-FXSXARLRSA-N	487.46900	C27H35BrO3	[H][C@@]12Cc3cc(ccc3OC=C1CC[C@H](Br)[C@@]2(C)CC\\C=C(/C)CCC=C(C)C)C(O)=O	InChI=1S/C27H35BrO3/c1-18(2)7-5-8-19(3)9-6-14-27(4)23-16-22-15-20(26(29)30)10-12-24(22)31-17-21(23)11-13-25(27)28/h7,9-10,12,15,17,23,25H,5-6,8,11,13-14,16H2,1-4H3,(H,29,30)/b19-9+/t23-,25+,27+/m1/s1	(9S,10S,10aR)-9-bromo-10-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-10-methyl-7,8,9,10,10a,11-hexahydrodibenzo[b,e]oxepine-2-carboxylic acid		chebi:22723	chebi:37407		chemspider	23076454;	;reaxys	11167772;	;formula	C27H35BrO3;	;pmid	17715978
chebi:81126				Furanogermenone		C15H20O2	232.31810	ZLESWHXADLWJPV-VQNWOSHQSA-N	C[C@H]1CCC=C(C)Cc2occ(C)c2CC1=O	InChI=1S/C15H20O2/c1-10-5-4-6-11(2)14(16)8-13-12(3)9-17-15(13)7-10/h5,9,11H,4,6-8H2,1-3H3/b10-5-/t11-/m0/s1				cas	81678-18-4;	;kegg	C17488;	;formula	C15H20O2
chebi:18329		chebi:31138	chebi:40768	chebi:12167	chebi:20637		5alpha-androstane-3beta,17beta-diol		5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL	292.45620	5alpha-Androstan-3beta,17beta-diol	C19H32O2	5alpha-androstane-3beta,17beta-diol	CBMYJHIOYJEBSB-YSZCXEEOSA-N	[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2	InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1	(3beta,5alpha,17beta)-androstane-3,17-diol	3beta,17beta-dihydroxy-5alpha-androstane		chebi:27727	chebi:36836		beilstein	2559488;	;pdbechem	AOM;	;kegg	C12525;	;hmdb	HMDB00493;	;formula	C19H32O2;	;lipid_maps_instance	LMST02020053;	;cas	571-20-0;	;drugbank	DB03882;	;pmid	15958594;	;reaxys	2559488
chebi:5829				Hymexazol N-glucoside		HNG	261.229	AJQPXMGLDMXYMI-HOQQJHGQSA-N	C10H15NO7	Hymexazol N-glucoside	InChI=1S/C10H15NO7/c1-4-2-6(13)11(18-4)10-9(16)8(15)7(14)5(3-12)17-10/h2,5,7-10,12,14-16H,3H2,1H3/t5-,7-,8+,9-,10+/m1/s1	Cc1cc(=O)n(o1)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O				kegg	C11104;	;formula	C10H15NO7
chebi:6909		chebi:63636	chebi:39845		metronidazole		2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanol	1-(beta-oxyethyl)-2-methyl-5-nitroimidazole	2-methyl-3-(2-hydroxyethyl)-4-nitroimidazole	2-methyl-1-(2-hydroxyethyl)-5-nitroimidazole	metronidazole	1-(beta-ethylol)-2-methyl-5-nitro-3-azapyrrole	1-(2-hydroxy-1-ethyl)-2-methyl-5-nitroimidazole	2-methyl-5-nitroimidazole-1-ethanol	InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3	Cc1ncc(n1CCO)[N+]([O-])=O	171.15400	1-(beta-hydroxyethyl)-2-methyl-5-nitroimidazole	VAOCPAMSLUNLGC-UHFFFAOYSA-N	C6H9N3O3	1-(2-hydroxyethyl)-2-methyl-5-nitroimidazole	metronidazolum	metronidazol		chebi:15734		wikipedia	Metronidazole;	;lincs	LSM-5628;	;kegg	D00409;	;formula	C6H9N3O3;	;beilstein	611683;	;patent	US2944061;	;pdbechem	2MN;	;pmid	19485831	15739364	16304169	16901452	22252819	18397330	14702395	22226009	11906111;	;cas	443-48-1;	;hmdb	HMDB15052;	;drugbank	DB00916;	;reaxys	611683
chebi:39832				methoxyethane		methoxyethane	Aethylmethylaether	methyl ethyl ether	Methoxyethan	60.09500	METHOXYETHANE	XOBKSJJDNFUZPF-UHFFFAOYSA-N	CCOC	1-methoxyethane	C2H5OCH3	InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3	Methylaethylaether	C3H8O		chebi:25698		wikipedia	Methoxyethane;	;beilstein	1730785;	;pdbechem	2ME;	;gmelin	163978;	;formula	C3H8O;	;cas	540-67-0;	;patent	KR20080019002;	;pmid	12662033;	;reaxys	1730785
chebi:36528		chebi:12289	chebi:22432	chebi:22433	chebi:62569	chebi:10309		alpha-Neup5NAc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		C56H96N3O31R	1307.36290	SPG	Neu5Ac(alpha2-3)Gal(beta1-4)GlcNAc(beta1-3)Gal(beta1-4)Glc(beta1-1)Cer	(Gal)2 (Glc)1 (GlcNAc)1 (Neu5Ac)1 (Cer)1	IV3-a-Neu5Ac-nLc4Cer	snLc4Cer	(2S,3R,4E)-2-acylamino-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	sialylparagloboside	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]3CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer	alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide	3'-LM1	alpha-Neu5NAc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	sialosylneolactotetraosylceramide	Sialyl-3-paragloboside	Neu5Ac-alpha2->3Gal-beta1->4GlcNAc-beta1->3Gal-beta1->4Glc-beta1->1'Cer		chebi:36543		kegg	C04936	G00062;	;pmid	6204642	25748038	11342254	15546874	2960671;	;formula	C56H96N3O31R
chebi:121131				1-(4-fluorophenyl)-2-[[4-(2-furanylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]thio]ethanone		LZGGMIYLNQXAPB-UHFFFAOYSA-N	423.462	C1=CC=C(C=C1)OCC2=NN=C(N2CC3=CC=CO3)SCC(=O)C4=CC=C(C=C4)F	C22H18FN3O3S	InChI=1S/C22H18FN3O3S/c23-17-10-8-16(9-11-17)20(27)15-30-22-25-24-21(14-29-18-5-2-1-3-6-18)26(22)13-19-7-4-12-28-19/h1-12H,13-15H2		chebi:76224		lincs	LSM-32574;	;formula	C22H18FN3O3S
chebi:98204				2-[(2R,4aS,12aR)-8-[(4-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide		C30H38ClN5O5	XIGYLWQKLZSYNZ-NIYJGHKDSA-N	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=C(C=C4)Cl)CC(=O)NCCN5CCCCC5	InChI=1S/C30H38ClN5O5/c1-35-25-11-10-23(18-28(37)32-13-16-36-14-3-2-4-15-36)41-27(25)19-40-26-12-9-22(17-24(26)29(35)38)34-30(39)33-21-7-5-20(31)6-8-21/h5-9,12,17,23,25,27H,2-4,10-11,13-16,18-19H2,1H3,(H,32,37)(H2,33,34,39)/t23-,25+,27+/m1/s1	584.107				lincs	LSM-9583;	;formula	C30H38ClN5O5
chebi:15781		chebi:7460	chebi:21909	chebi:12673		N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine		hercynine	197.23442	(2S)-3-(1H-imidazol-4-yl)-2-(trimethylammonio)propanoate	C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C([O-])=O	Nalpha,Nalpha,Nalpha-Trimethyl-L-histidine	GPPYTCRVKHULJH-QMMMGPOBSA-N	Hercynine	C9H15N3O2	InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/t8-/m0/s1	(S)-alpha-Carboxy-N,N,N-trimethyl-1H-imidazole-4-ethanaminium hydroxide, inner salt		chebi:21911		cas	534-30-5;	;kegg	C05575;	;formula	C9H15N3O2
chebi:34814				Leucomycin A4		Leucomycin A4	813.970	C41H67NO15	InChI=1S/C41H67NO15/c1-11-15-31(46)55-39-26(5)52-33(22-41(39,7)49)56-36-25(4)53-40(35(48)34(36)42(8)9)57-37-28(18-19-43)20-23(2)29(45)17-14-12-13-16-24(3)51-32(47)21-30(38(37)50-10)54-27(6)44/h12-14,17,19,23-26,28-30,33-40,45,48-49H,11,15-16,18,20-22H2,1-10H3/b13-12+,17-14+/t23-,24-,25-,26+,28+,29+,30-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1	CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\\C=C\\C=C\\C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)[C@H](O)[C@H]1N(C)C	XVTMRUKLMXPAKO-RXUUKHTDSA-N		chebi:50477	chebi:25106		cas	18361-46-1;	;kegg	C14057;	;knapsack	C00018742;	;formula	C41H67NO15
chebi:76571				(2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA		1276.39500	(2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-coenzyme A	FLCCMDDFGTYXEW-PGAAPNDCSA-N	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,21Z,24Z,27Z,30Z)-hexatriaconta-2,21,24,27,30-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C57H96N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h8-9,11-12,14-15,17-18,36-37,44-46,50-52,56,67-68H,4-7,10,13,16,19-35,38-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/b9-8-,12-11-,15-14-,18-17-,37-36+/t46-,50-,51-,52+,56-/m1/s1	C57H96N7O17P3S	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:61910	chebi:51006		formula	C57H96N7O17P3S
chebi:63109				(S,S)-formoterol fumarate		804.88190	bis[(2S)-N-{(2S)-2-[3-(formylamino)-4-hydroxyphenyl]-2-hydroxyethyl}-1-(4-methoxyphenyl)propan-2-aminium] (2E)-but-2-enedioate	N-{2-hydroxy-5-[(1S)-1-hydroxy-2-{[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide (2E)-but-2-enedioate	OC(=O)\\C=C\\C(O)=O.[H]C(=O)Nc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(OC)cc1.[H]C(=O)Nc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(OC)cc1	OBRNDARFFFHCGE-PERKLWIXSA-N	C42H52N4O12	InChI=1S/2C19H24N2O4.C4H4O4/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-,19+;/m00./s1				formula	C42H52N4O12
chebi:115383				N-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C21H33N3O6S/c1-7-31(27,28)22-17-8-9-19-18(10-17)21(26)23(5)12-20(29-6)14(2)11-24(16(4)25)15(3)13-30-19/h8-10,14-15,20,22H,7,11-13H2,1-6H3/t14-,15-,20-/m0/s1	IQGWQEXQBGDRAI-AVYPCKFXSA-N	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C	C21H33N3O6S	455.570		chebi:24995		lincs	LSM-26840;	;formula	C21H33N3O6S
chebi:118786				N-[(3,5-difluorophenyl)methyl]-2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[(2-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		C22H24F2N2O6S	COC1=CC=CC=C1S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=CC(=C3)F)F	InChI=1S/C22H24F2N2O6S/c1-31-19-4-2-3-5-21(19)33(29,30)26-18-7-6-17(32-20(18)13-27)11-22(28)25-12-14-8-15(23)10-16(24)9-14/h2-10,17-18,20,26-27H,11-13H2,1H3,(H,25,28)/t17-,18-,20-/m1/s1	482.499	VAIOXDFGBLKFCW-QWFCFKBJSA-N		chebi:35358		lincs	LSM-30235;	;formula	C22H24F2N2O6S
chebi:121956				4-[2-[2-[(3-carboxy-1-oxoprop-2-enyl)amino]phenyl]anilino]-4-oxo-2-butenoic acid		InChI=1S/C20H16N2O6/c23-17(9-11-19(25)26)21-15-7-3-1-5-13(15)14-6-2-4-8-16(14)22-18(24)10-12-20(27)28/h1-12H,(H,21,23)(H,22,24)(H,25,26)(H,27,28)	C1=CC=C(C(=C1)C2=CC=CC=C2NC(=O)C=CC(=O)O)NC(=O)C=CC(=O)O	MJBKJMRZCXDVGX-UHFFFAOYSA-N	C20H16N2O6	380.352				lincs	LSM-33399;	;formula	C20H16N2O6
chebi:108210				2-[(4-oxo-2-phenyl-1-benzopyran-3-yl)oxy]acetic acid		C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)OCC(=O)O	C17H12O5	InChI=1S/C17H12O5/c18-14(19)10-21-17-15(20)12-8-4-5-9-13(12)22-16(17)11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19)	296.275	XRNYYUDRVWPOKG-UHFFFAOYSA-N				lincs	LSM-19587;	;formula	C17H12O5
chebi:79992				GW 1929		InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/t27-/m0/s1	QTQMRBZOBKYXCG-MHZLTWQESA-N	495.56900	C30H29N3O4	CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)c1ccccn1		chebi:22726		cas	196808-24-9;	;kegg	C15626;	;formula	C30H29N3O4
chebi:82987				monacolin L acid		C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H](C)C=CC2=C1	(3R,5R)-7-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid	C19H30O4	InChI=1S/C19H30O4/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-15(20)10-16(21)11-19(22)23/h4-5,9,12-13,15-18,20-21H,3,6-8,10-11H2,1-2H3,(H,22,23)/t12-,13+,15-,16-,17+,18+/m1/s1	RPDSFBJYUHLDNI-MHMDBQTNSA-N	322.43910		chebi:35972		pmid	2276977	21495633	2921224;	;formula	C19H30O4;	;reaxys	8795513
chebi:88608				(E,Z)-2,4-Dodecadiene		C/C(=C(/C(=C(\\CCCCCCC)/[H])/[H])\\[H])/[H]	(2E,4Z)-dodeca-2,4-diene	(e,Z)-2,4-Dodecadiene	NJMCFBIRFRIKSQ-PKWCJPJFSA-N	C12H22	166.304	InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h3,5,7,9H,4,6,8,10-12H2,1-2H3/b5-3+,9-7-				hmdb	HMDB61818;	;pmid	24421258	19919134;	;formula	C12H22
chebi:10860				(2R,3S)-2-methylcitrate(3-)		(2R, 3S)-2-Hydroxybutane-1,2,3-tricarboxylate	InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1	YNOXCRMFGMSKIJ-WVBDSBKLSA-K	C[C@H](C([O-])=O)[C@](O)(CC([O-])=O)C([O-])=O	203.12628	(2R,3S)-2-hydroxybutane-1,2,3-tricarboxylate	C7H7O7		chebi:15598		kegg	C02225;	;formula	C7H7O7
chebi:105428				2-[2-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]-1-piperazinyl]ethyl]benzo[de]isoquinoline-1,3-dione		BCSQWBDVLIHPCQ-UHFFFAOYSA-N	InChI=1S/C28H31N3O4/c1-20-6-2-3-11-25(20)35-19-22(32)18-30-14-12-29(13-15-30)16-17-31-27(33)23-9-4-7-21-8-5-10-24(26(21)23)28(31)34/h2-11,22,32H,12-19H2,1H3	473.564	CC1=CC=CC=C1OCC(CN2CCN(CC2)CCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O)O	C28H31N3O4				lincs	LSM-16791;	;formula	C28H31N3O4
chebi:106690				(5R,6R,9R)-14-[(4-chlorophenyl)sulfonylamino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		JVEUQFVGQSVVLY-RRQZXNHTSA-N	581.126	InChI=1S/C27H37ClN4O6S/c1-17(2)29-27(34)32-14-18(3)25(37-6)15-31(5)26(33)23-12-9-21(13-24(23)38-16-19(32)4)30-39(35,36)22-10-7-20(28)8-11-22/h7-13,17-19,25,30H,14-16H2,1-6H3,(H,29,34)/t18-,19-,25+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	C27H37ClN4O6S		chebi:24995		lincs	LSM-18048;	;formula	C27H37ClN4O6S
chebi:128731				(3R,9R,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C31H45Cl2N3O4	594.614	HDXBPNDJZFTSGZ-NWWGNFDPSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC(=C(C=C3)Cl)Cl	InChI=1S/C31H45Cl2N3O4/c1-21-17-36(22(2)20-37)31(38)26-16-25(34(4)5)11-13-29(26)40-23(3)9-7-8-14-39-30(21)19-35(6)18-24-10-12-27(32)28(33)15-24/h10-13,15-16,21-23,30,37H,7-9,14,17-20H2,1-6H3/t21-,22+,23+,30-/m0/s1		chebi:24995		lincs	LSM-40285;	;formula	C31H45Cl2N3O4
chebi:106720				(5S,6R,9S)-14-[(4-chlorophenyl)sulfonylamino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		581.126	JVEUQFVGQSVVLY-HHJKRLRDSA-N	InChI=1S/C27H37ClN4O6S/c1-17(2)29-27(34)32-14-18(3)25(37-6)15-31(5)26(33)23-12-9-21(13-24(23)38-16-19(32)4)30-39(35,36)22-10-7-20(28)8-11-22/h7-13,17-19,25,30H,14-16H2,1-6H3,(H,29,34)/t18-,19+,25-/m1/s1	C27H37ClN4O6S	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C		chebi:24995		lincs	LSM-18077;	;formula	C27H37ClN4O6S
chebi:50821				ferrosoferric oxide		SZVJSHCCFOBDDC-UHFFFAOYSA-N	Fe3O4	231.53260	O=[Fe]O[Fe]O[Fe]=O	iron(II,III) oxide	InChI=1S/3Fe.4O	triiron tetraoxide	ferric ferrous oxide	iron(II) diiron(III) oxide	Eisen(II,III)-oxid	ferro ferric oxide				cas	1317-61-9;	;gmelin	14008;	;formula	Fe3O4
chebi:127288				N-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4	C37H51F3N4O6	704.821	InChI=1S/C37H51F3N4O6/c1-24-21-44(25(2)23-45)35(47)31-20-30(42-36(48)41-29-15-13-28(14-16-29)37(38,39)40)17-18-32(31)50-26(3)10-8-9-19-49-33(24)22-43(4)34(46)27-11-6-5-7-12-27/h13-18,20,24-27,33,45H,5-12,19,21-23H2,1-4H3,(H2,41,42,48)/t24-,25-,26+,33+/m0/s1	PWLXUYPVTOGJHT-GMNHBYEWSA-N		chebi:24995		lincs	LSM-38848;	;formula	C37H51F3N4O6
chebi:75009				Val-Asp		CC(C)[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O	C9H16N2O5	L-valyl-L-aspartic acid	OBTCMSPFOITUIJ-FSPLSTOPSA-N	VD	InChI=1S/C9H16N2O5/c1-4(2)7(10)8(14)11-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7-/m0/s1	Valyl-Aspartate	valylaspartic acid	232.23370	L-Val-L-Asp		chebi:46761		hmdb	HMDB29123;	;reaxys	6892820;	;formula	C9H16N2O5
chebi:61031				beta-D-GlcpNAc-(1->6)-[beta-D-GlcpA-(1->3)]-beta-D-GlcpNAc		InChI=1S/C22H36N2O17/c1-5(26)23-9-13(30)11(28)7(3-25)39-21(9)37-4-8-12(29)17(10(20(36)38-8)24-6(2)27)40-22-16(33)14(31)15(32)18(41-22)19(34)35/h7-18,20-22,25,28-33,36H,3-4H2,1-2H3,(H,23,26)(H,24,27)(H,34,35)/t7-,8-,9-,10-,11-,12-,13-,14+,15+,16-,17-,18+,20-,21-,22-/m1/s1	C22H36N2O17	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-glucopyranuronosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	2-acetamido-2-deoxy-beta-D-glucosyl-(1->6)-[beta-D-glucuronosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucose	beta-D-GlcNAc-(1->6)-[beta-D-GlcA-(1->3)]-beta-D-GlcNAc	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	600.52440	WZPSDHIECGECAN-XIJWOOQHSA-N				pmid	16164415;	;formula	C22H36N2O17
chebi:102927				N-[(2R,4aR,12aR)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@@H](CC[C@@H](O3)CC(=O)NCC4=CC(=CC=C4)F)N(C2=O)C	InChI=1S/C27H32FN3O5/c1-3-5-25(32)30-19-8-11-23-21(13-19)27(34)31(2)22-10-9-20(36-24(22)16-35-23)14-26(33)29-15-17-6-4-7-18(28)12-17/h4,6-8,11-13,20,22,24H,3,5,9-10,14-16H2,1-2H3,(H,29,33)(H,30,32)/t20-,22-,24+/m1/s1	497.560	C27H32FN3O5	BYJFOJVMGKORHN-BKULYWANSA-N				lincs	LSM-14273;	;formula	C27H32FN3O5
chebi:82354				Nitrogen mustard N-oxide		AFLXUQUGROGEFA-UHFFFAOYSA-N	C5H11Cl2NO	172.05300	InChI=1S/C5H11Cl2NO/c1-8(9,4-2-6)5-3-7/h2-5H2,1H3	CN(=O)(CCCl)CCCl				cas	126-85-2;	;kegg	C19274;	;formula	C5H11Cl2NO
chebi:119272				LSM-30721		C29H33FN2O5S	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	540.648	MCHUCWXKRNBTOC-GGJMMHKRSA-N	InChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-37-28(20)17-31(3)38(35,36)24-14-12-23(30)13-15-24/h4-15,20-21,28,33H,16-19H2,1-3H3/t20-,21+,28+/m1/s1		chebi:35358		lincs	LSM-30721;	;formula	C29H33FN2O5S
chebi:105162				1-(2-benzofuranyl)-2-[(4-methyl-2-quinolinyl)thio]ethanone		InChI=1S/C20H15NO2S/c1-13-10-20(21-16-8-4-3-7-15(13)16)24-12-17(22)19-11-14-6-2-5-9-18(14)23-19/h2-11H,12H2,1H3	333.405	CC1=CC(=NC2=CC=CC=C12)SCC(=O)C3=CC4=CC=CC=C4O3	C20H15NO2S	LDEZHWFQZKSQEN-UHFFFAOYSA-N				lincs	LSM-16525;	;formula	C20H15NO2S
chebi:88886				PC(20:3(8Z,11Z,14Z)/P-18:0)		Phosphatidylcholine(20:3n6/18:0)	Lecithin	GPCho(20:3w6/18:0)	[2-({3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	PC(20:3/18:0)	Phosphatidylcholine(38:3)	1-Homo-gamma-linolenoyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphocholine	Phosphatidylcholine(20:3w6/18:0)	1-Homo-g-linolenoyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphocholine	IMISCMOUPRVKCY-JCOVWSEZSA-N	InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,38,41,45H,6-13,15,17-19,21,23-24,26,28-37,39-40,42-44H2,1-5H3/b16-14-,22-20-,27-25-,41-38-	C46H86NO7P	GPCho(20:3n6/18:0)	PC aa C38:3	C(C(COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)O/C=C\\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	PC(20:3w6/18:0)	796.153	Phosphatidylcholine(20:3/18:0)	GPCho(20:3/18:0)	PC(20:3n6/18:0)	GPCho(38:3)	PC(38:3)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08423;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H86NO7P;	;pmid	24023812
chebi:2661				Aminosalicylate sodium anhydrous		Aminosalicylate sodium anhydrous	[Na+].Nc1ccc(C([O-])=O)c(O)c1	InChI=1S/C7H7NO3.Na/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3,9H,8H2,(H,10,11);/q;+1/p-1	Sodium p-aminosalicylate	175.117	FVVDKUPCWXUVNP-UHFFFAOYSA-M	C7H6NO3.Na				cas	133-10-8;	;kegg	C08055;	;formula	C7H6NO3.Na
chebi:126828				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		QIAXFYSMNZCFQH-CJYOKPGZSA-N	554.679	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	C30H42N4O6	InChI=1S/C30H42N4O6/c1-20-15-34(21(2)18-35)30(37)24-14-23(31-29(36)7-6-12-32(3)4)9-11-25(24)40-28(20)17-33(5)16-22-8-10-26-27(13-22)39-19-38-26/h8-11,13-14,20-21,28,35H,6-7,12,15-19H2,1-5H3,(H,31,36)/t20-,21-,28+/m1/s1				lincs	LSM-38391;	;formula	C30H42N4O6
chebi:125244				2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-[1-azocanyl(oxo)methyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenyl-5-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]yl]prop-2-ynyl]propanedioic acid dimethyl ester		NGENCNGNGJCCLE-QTVBDKOQSA-N	809.903	C48H47N3O9	InChI=1S/C48H47N3O9/c1-58-44(54)35(45(55)59-2)20-14-15-30-21-26-37-36(29-30)48(47(57)49-37)38(43(53)50-27-12-4-3-5-13-28-50)40-46(56)60-41(32-18-10-7-11-19-32)39(31-16-8-6-9-17-31)51(40)42(48)33-22-24-34(52)25-23-33/h6-11,16-19,21-26,29,35,38-42,52H,3-5,12-13,20,27-28H2,1-2H3,(H,49,57)/t38-,39-,40-,41+,42+,48-/m1/s1	COC(=O)C(CC#CC1=CC2=C(C=C1)NC(=O)[C@@]23[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC=C(C=C5)O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N8CCCCCCC8)C(=O)OC				lincs	LSM-36712;	;formula	C48H47N3O9
chebi:117314				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		InChI=1S/C28H29FN2O7S/c1-36-20-6-3-7-22(12-20)39(34,35)31-19-8-9-25-23(11-19)24-13-21(37-26(16-32)28(24)38-25)14-27(33)30-15-17-4-2-5-18(29)10-17/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24-,26+,28+/m1/s1	556.605	GERXZWRQFCUSQI-DZXBDMBVSA-N	C28H29FN2O7S	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC(=CC=C5)F		chebi:35358		lincs	LSM-28763;	;formula	C28H29FN2O7S
chebi:38427				2,3,5-trichloro-cis,cis-muconate(1-)		C6H2Cl3O4	hydrogen (2Z,4E)-2,3,5-trichlorohexa-2,4-dienedioate		chebi:38411		formula	C6H2Cl3O4
chebi:69823				langduin D		InChI=1S/C29H32O9/c1-13(30)19-17(35-5)12-16-14(20(19)31)11-15-21(32)36-23-27-10-7-18-25(2,3)8-6-9-26(18,4)22(27)28(34,24(33)38-27)29(15,23)37-16/h11-12,18,22-23,31,34H,6-10H2,1-5H3/t18-,22+,23+,26-,27+,28+,29?/m1/s1	C29H32O9	[H][C@]12CC[C@]34OC(=O)[C@@](O)([C@@]3([H])[C@]1(C)CCCC2(C)C)C12Oc3cc(OC)c(C(C)=O)c(O)c3C=C1C(=O)O[C@@]42[H]	524.55900	XMCKQXKJWRGZMH-YTUCCQTESA-N		chebi:37668		pmid	21534540;	;formula	C29H32O9
chebi:94972				(7S,9S)-9-acetyl-7-[(4-amino-5-hydroxy-6-methyl-2-oxanyl)oxy]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione		XDXDZDZNSLXDNA-YMYDAGKFSA-N	497.495	InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10?,15?,16-,17?,21?,26-/m0/s1	CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O	C26H27NO9				lincs	LSM-6192;	;formula	C26H27NO9
chebi:65928				(2R*,3R*)-2,3-dihydro-7-hydroxy-2,3-dimethyl-2-[4,8-dimethyl-3(E)-7-nonadien-6-onyl]furo[3,2-c]coumarin		396.47610	(2R*,3R*)-2-[(3E)-4,8-dimethyl-6-oxonona-3,7-dien-1-yl]-7-hydroxy-2,3-dimethyl-2,3-dihydro-4H-furo[3,2-c]chromen-4-one	InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(29-24)19-9-8-17(25)13-20(19)28-23(21)27/h7-9,11,13,16,25H,6,10,12H2,1-5H3/b15-7+/t16-,24-/m1/s1	VFFCJVAKVAWFMA-BAFNZYHESA-N	C24H28O5	C[C@@H]1c2c(O[C@]1(C)CC\\C=C(/C)CC(=O)C=C(C)C)c1ccc(O)cc1oc2=O		chebi:17087		pmid	15043424;	;formula	C24H28O5
chebi:93950				2-[[5-(2-furanyl)-4-methyl-1,2,4-triazol-3-yl]thio]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone		CN1C(=NN=C1SCC(=O)N2C3=C(CCCC3)C4=CC=CC=C42)C5=CC=CO5	392.476	InChI=1S/C21H20N4O2S/c1-24-20(18-11-6-12-27-18)22-23-21(24)28-13-19(26)25-16-9-4-2-7-14(16)15-8-3-5-10-17(15)25/h2,4,6-7,9,11-12H,3,5,8,10,13H2,1H3	C21H20N4O2S	VGGMIZQVTWIWTG-UHFFFAOYSA-N				lincs	LSM-4531;	;formula	C21H20N4O2S
chebi:94912				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		619.815	C32H49N3O7S	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H](CCCCO1)C)[C@H](C)CO)C	InChI=1S/C32H49N3O7S/c1-7-17-34(5)21-31-23(2)20-35(24(3)22-36)32(37)29-19-26(11-16-30(29)42-25(4)10-8-9-18-41-31)33-43(38,39)28-14-12-27(40-6)13-15-28/h11-16,19,23-25,31,33,36H,7-10,17-18,20-22H2,1-6H3/t23-,24+,25+,31+/m0/s1	ZZWVGKUDLRNMBI-DTTPJGKXSA-N		chebi:24995		lincs	LSM-6131;	;formula	C32H49N3O7S
chebi:98281				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		CC1=CC(=CC=C1)S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)NC4=CC=C(C=C4)C5=CC=CC=C5)O	LOPBZILAZMWERO-ZSLRCHCDSA-N	InChI=1S/C30H34N2O6S/c1-21-6-5-9-27(16-21)39(35,36)32-18-25(33)19-37-20-29-28(32)15-14-26(38-29)17-30(34)31-24-12-10-23(11-13-24)22-7-3-2-4-8-22/h2-13,16,25-26,28-29,33H,14-15,17-20H2,1H3,(H,31,34)/t25-,26-,28-,29+/m0/s1	C30H34N2O6S	550.668				lincs	LSM-9660;	;formula	C30H34N2O6S
chebi:66664				manassantin B		COc1ccc(cc1OC)[C@@H](O)[C@@H](C)Oc1ccc(cc1OC)[C@H]1O[C@@H]([C@H](C)[C@H]1C)c1ccc(O[C@H](C)[C@H](O)c2ccc3OCOc3c2)c(OC)c1	716.81320	(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-{4-[(2S,3R,4R,5S)-5-(4-{[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3-methoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl]-2-methoxyphenoxy}propan-1-ol	C41H48O11	InChI=1S/C41H48O11/c1-22-23(2)41(29-12-16-33(36(20-29)47-8)51-25(4)39(43)27-10-14-31-37(18-27)49-21-48-31)52-40(22)28-11-15-32(35(19-28)46-7)50-24(3)38(42)26-9-13-30(44-5)34(17-26)45-6/h9-20,22-25,38-43H,21H2,1-8H3/t22-,23-,24-,25-,38+,39+,40+,41+/m1/s1	GSWZMFDCPMPHDL-FZBBBUCASA-N		chebi:35681	chebi:51681		patent	US2010256228;	;pmid	16258248	19900481	22379572	14750033	22863119	19898804;	;formula	C41H48O11;	;reaxys	10509965
chebi:9061				scullcapflavone II		5,2'-dihydroxy-6,7,8,6'-tetramethoxyflavone	374.34140	5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one	skullcapflavone II	GMQFOKBGMKVUQZ-UHFFFAOYSA-N	5-hydroxy-2-(2-hydroxy-6-methoxy-phenyl)-6,7,8-trimethoxy-chromen-4-one	C19H18O8	COc1cccc(O)c1-c1cc(=O)c2c(O)c(OC)c(OC)c(OC)c2o1	InChI=1S/C19H18O8/c1-23-11-7-5-6-9(20)13(11)12-8-10(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3	neobaicalein		chebi:76875		kegg	C10183;	;formula	C19H18O8;	;lipid_maps_instance	LMPK12111423;	;cas	55084-08-7;	;pmid	25546119	22314230;	;knapsack	C00001099;	;reaxys	3634558
chebi:110893				N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		595.793	BJJOMMAJAORXGV-SQVYLTPJSA-N	C30H49N3O7S	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h14-15,17,21-24,28,31,34H,6-13,16,18-20H2,1-5H3/t21-,22-,23+,28-/m1/s1		chebi:24995		lincs	LSM-22337;	;formula	C30H49N3O7S
chebi:49097				(R)-3-aminoisobutyrate		C[C@H](CN)C([O-])=O	(R)-beta-aminoisobutyrate	(2R)-3-amino-2-methylpropanoate	102.11186	C4H8NO2	QCHPKSFMDHPSNR-GSVOUGTGSA-M	InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m1/s1		chebi:49096		formula	C4H8NO2
chebi:64610				tenocyclidine		thienyl cyclohexylpiperidine	tenociclidina	InChI=1S/C15H23NS/c1-3-9-15(10-4-1,14-8-7-13-17-14)16-11-5-2-6-12-16/h7-8,13H,1-6,9-12H2	C1CCN(CC1)C1(CCCCC1)c1cccs1	249.41500	tenocyclidinum	1-[1-(2-thienyl)cyclohexyl]piperidine	JUZZEWSCNBCFRL-UHFFFAOYSA-N	1-[1-(thiophen-2-yl)cyclohexyl]piperidine	tenocyclidine	C15H23NS				wikipedia	Tenocyclidine;	;cas	21500-98-1;	;formula	C15H23NS;	;beilstein	1246605;	;drugbank	DB01520;	;reaxys	1246605;	;pmid	18324340	15230189	11967623	16942853	9489512	2538766	20338869
chebi:133859				afidopyropen		C33H39NO9	[(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-3-[(cyclopropylcarbonyl)oxy]-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-6,12-dihydroxy-4,6a,12b-trimethyl-11-oxo-9-(3-pyridinyl)-2H,11H-naphtho[2,1-b]pyrano[3,4-e]pyran-4-yl]methyl cyclopropanecarboxylate	InChI=1S/C33H39NO9/c1-31-11-10-24(42-29(38)18-8-9-18)32(2,16-40-28(37)17-6-7-17)22(31)14-23(35)33(3)27(31)26(36)25-21(43-33)13-20(41-30(25)39)19-5-4-12-34-15-19/h4-5,12-13,15,17-18,22-24,26-27,35-36H,6-11,14,16H2,1-3H3/t22-,23+,24+,26+,27-,31+,32+,33-/m1/s1	afidopyropene	[(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-3-[(cyclopropylcarbonyl)oxy]-6,12-dihydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-4-yl]methyl cyclopropanecarboxylate	C1(CC1)C(=O)OC[C@]2([C@]3([C@@]([C@@]4([C@](OC5=C([C@@H]4O)C(OC(=C5)C=6C=NC=CC6)=O)([C@H](C3)O)C)[H])(CC[C@@H]2OC(=O)C7CC7)C)[H])C	LRZWFURXIMFONG-HRSIRGMGSA-N	[(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-3-(cyclopropylcarbonyloxy)-1,2,3,4,4a,5,6,6a,12a,12b-decahydro-6,12-dihydroxy-4,6a,12b-trimethyl-11-oxo-9-(3-pyridyl)-11H,12H-benzo[f]pyrano[4,3-b]chromen-4-yl]methyl cyclopropanecarboxylate	593.665		chebi:35681	chebi:50351		cas	915972-17-7;	;patent	EP2119361;	;reaxys	21172253;	;formula	C33H39NO9;	;pesticides	afidopyropen
chebi:98462				LSM-9841		InChI=1S/C25H32N2O4/c1-17-13-27(18(2)15-28)25(30)23-12-8-7-11-22(23)21-10-6-5-9-20(21)16-31-24(17)14-26(4)19(3)29/h5-12,17-18,24,28H,13-16H2,1-4H3/t17-,18-,24-/m1/s1	C25H32N2O4	424.534	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C)[C@H](C)CO	PBZGESVUNIXUSB-QZTZHPFYSA-N				lincs	LSM-9841;	;formula	C25H32N2O4
chebi:49040				ezetimibe		ezetimibe	Zetia	ezetimiba	C24H21F2NO3	(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one	Ezedoc	OLNTVTPDXPETLC-XPWALMASSA-N	InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1	ezetimibum	Ezetrol	[H][C@]1(CC[C@H](O)c2ccc(F)cc2)C(=O)N(c2ccc(F)cc2)[C@]1([H])c1ccc(O)cc1	409.42520		chebi:35627		wikipedia	Ezetimibe;	;beilstein	7981967;	;lincs	LSM-5536;	;kegg	D01966;	;hmdb	HMDB15108;	;formula	C24H21F2NO3;	;cas	163222-33-1;	;drugbank	DB00973;	;pmid	23219178	17587760	23471229	23266293	23317398	23510093	18585981	23538020;	;reaxys	7981967
chebi:99566				2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		InChI=1S/C20H28N2O4/c23-16-10-21-18-6-5-17(26-19(18)13-25-12-16)9-20(24)22-8-7-14-3-1-2-4-15(14)11-22/h1-4,16-19,21,23H,5-13H2/t16-,17+,18-,19+/m0/s1	MNYFKSZVIZZWBR-ZSYWTGECSA-N	C1C[C@H]2[C@@H](COC[C@H](CN2)O)O[C@H]1CC(=O)N3CCC4=CC=CC=C4C3	360.448	C20H28N2O4				lincs	LSM-10945;	;formula	C20H28N2O4
chebi:104747				1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		584.748	C32H48N4O6	IYJPIDGCXVWPNR-IFVFNEAISA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC	InChI=1S/C32H48N4O6/c1-22-19-36(23(2)21-37)31(38)28-18-26(34(4)5)13-16-29(28)42-24(3)10-8-9-17-41-30(22)20-35(6)32(39)33-25-11-14-27(40-7)15-12-25/h11-16,18,22-24,30,37H,8-10,17,19-21H2,1-7H3,(H,33,39)/t22-,23+,24-,30+/m1/s1		chebi:24995		lincs	LSM-16110;	;formula	C32H48N4O6
chebi:117128				3-phenylpropanoic acid [3-(4-cyanophenyl)-2-cyclohexyl-7-methyl-6,8-dioxo-7-isoquinolinyl] ester		506.593	CC1(C(=O)C=C2C=C(N(C=C2C1=O)C3CCCCC3)C4=CC=C(C=C4)C#N)OC(=O)CCC5=CC=CC=C5	C32H30N2O4	FCBMPROIKFXPAS-UHFFFAOYSA-N	InChI=1S/C32H30N2O4/c1-32(38-30(36)17-14-22-8-4-2-5-9-22)29(35)19-25-18-28(24-15-12-23(20-33)13-16-24)34(21-27(25)31(32)37)26-10-6-3-7-11-26/h2,4-5,8-9,12-13,15-16,18-19,21,26H,3,6-7,10-11,14,17H2,1H3				lincs	LSM-28577;	;formula	C32H30N2O4
chebi:61992				sulfoacetyl-CoA		3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(sulfoacetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)	889.63400	sulfoacetyl-coenzyme-A	LFBBBBRKKCUFRH-GRFIIANRSA-N	InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/t12-,16-,17-,18+,22-/m1/s1	C23H38N7O20P3S2	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CS(O)(=O)=O		chebi:17984		pmid	20693281;	;formula	C23H38N7O20P3S2;	;metacyc	CPD-12645
chebi:108688				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		C22H31N5O5	445.513	InChI=1S/C22H31N5O5/c1-12-10-27(13(2)11-28)21(29)16-7-6-8-17(20(16)31-18(12)9-23-5)24-22(30)25-19-14(3)26-32-15(19)4/h6-8,12-13,18,23,28H,9-11H2,1-5H3,(H2,24,25,30)/t12-,13+,18+/m0/s1	MPDMLCBONFVZSW-VEVIJQCQSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CNC)[C@H](C)CO		chebi:35618		lincs	LSM-20087;	;formula	C22H31N5O5
chebi:39361				flumethrin		YXWCBRDRVXHABN-UHFFFAOYSA-N	510.38302	InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3	CC1(C)C(C=C(Cl)c2ccc(Cl)cc2)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1	C28H22Cl2FNO3	cyano(4-fluoro-3-phenoxyphenyl)methyl 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropanecarboxylate				cas	69770-45-2;	;beilstein	2925940;	;formula	C28H22Cl2FNO3
chebi:77737				dexverapamil(1+)		455.60900	COc1ccc(CC[NH+](C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC	InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/p+1/t27-/m1/s1	(4R)-4-cyano-4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylhexan-1-aminium	(R)-verapamil(1+)	SGTNSNPWRIOYBX-HHHXNRCGSA-O	C27H39N2O4				formula	C27H39N2O4
chebi:105067				2-(4-methoxyphenyl)-N-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]acetamide		PACKUEYOUHHCHU-UHFFFAOYSA-N	C24H21N3O3	399.443	CC1=CC=C(C=C1)C2=NN=C(O2)C3=CC=C(C=C3)NC(=O)CC4=CC=C(C=C4)OC	InChI=1S/C24H21N3O3/c1-16-3-7-18(8-4-16)23-26-27-24(30-23)19-9-11-20(12-10-19)25-22(28)15-17-5-13-21(29-2)14-6-17/h3-14H,15H2,1-2H3,(H,25,28)		chebi:22160		lincs	LSM-16430;	;formula	C24H21N3O3
chebi:34618				ceftibuten dihydrate		7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-3,4-didehydrocepham-4-carboxylic acid--water(1/2)	ceftibuten	SSWTVBYDDFPFAF-DKOGRLLHSA-N	(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-5-hydroxy-5-oxopent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate	ceftibuten dihydrate	O.O.[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\\c1csc(N)n1)C(O)=O	(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/2)	446.45500	C15H18N4O8S2	ceftibuten.2H2O	InChI=1S/C15H14N4O6S2.2H2O/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19;;/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25);2*1H2/b6-1-;;/t10-,13-;;/m1../s1				cas	118081-34-8;	;drugbank	DB01415;	;kegg	D02121;	;formula	C15H18N4O8S2
chebi:111814				N-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methoxybenzenesulfonamide		491.602	IFPHIOSYEQPMRT-QZMQVMSPSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CN(C)C)[C@H](C)CO	C24H33N3O6S	InChI=1S/C24H33N3O6S/c1-16-13-27(17(2)15-28)24(29)21-12-18(6-11-22(21)33-23(16)14-26(3)4)25-34(30,31)20-9-7-19(32-5)8-10-20/h6-12,16-17,23,25,28H,13-15H2,1-5H3/t16-,17-,23+/m1/s1		chebi:35358		lincs	LSM-23227;	;formula	C24H33N3O6S
chebi:71172				3,4,5,6-tetrahydrohippuric acid		N-(cyclohex-1-en-1-ylcarbonyl)glycine	InChI=1S/C9H13NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h4H,1-3,5-6H2,(H,10,13)(H,11,12)	[(cyclohex-1-en-1-ylcarbonyl)amino]acetic acid	C9H13NO3	OC(=O)CNC(=O)C1=CCCCC1	183.20440	OSUSJBWSQBKORT-UHFFFAOYSA-N		chebi:16180		cas	64253-92-5;	;pmid	22770225;	;formula	C9H13NO3;	;reaxys	2097102
chebi:94142				N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)thio]acetamide		InChI=1S/C21H16N4OS3/c22-10-13-7-8-16(18-6-3-9-27-18)24-20(13)28-12-19(26)25-21-15(11-23)14-4-1-2-5-17(14)29-21/h3,6-9H,1-2,4-5,12H2,(H,25,26)	C1CCC2=C(C1)C(=C(S2)NC(=O)CSC3=C(C=CC(=N3)C4=CC=CS4)C#N)C#N	436.577	C21H16N4OS3	SSOLHIWTHLMYQB-UHFFFAOYSA-N				lincs	LSM-4755;	;formula	C21H16N4OS3
chebi:34596				(3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al		InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-24(4,5)16-22(27)17-25(23,6)28/h7-14,18,22,27-28H,16-17H2,1-6H3/b8-7+,12-9+,19-10+,20-13+,21-11+/t15-,22-,25+/m0/s1	MFDUGTOOXGORRX-AVKQGYMWSA-N	(2E,4E,6E,8E,10E,12R)-13-[(1R,2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal	C\\C(C=O)=C/C=C/C=C(\\C)/C=C/C=C(\\C)C=[C@]=C1C(C)(C)C[C@H](O)C[C@@]1(C)O	C25-Allenic-apo-aldehyde	382.53570	(3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al	C25H34O3		chebi:51972		kegg	C14044;	;formula	C25H34O3
chebi:61657				methyl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactoside		MVTTUWUOJUCVGJ-HYPCABPSSA-N	AMeGal	C24H46O7S2	510.74800	InChI=1S/C24H46O7S2/c1-3-32-33-17-15-13-11-9-7-5-4-6-8-10-12-14-16-20(25)30-18-19-21(26)22(27)23(28)24(29-2)31-19/h19,21-24,26-28H,3-18H2,1-2H3/t19-,21+,22+,23-,24-/m1/s1	CCSSCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]1O	methyl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactopyranoside		chebi:35489	chebi:28034		pmid	20143357;	;formula	C24H46O7S2;	;reaxys	20379961
chebi:116310				4-methyl-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]pentanoic acid [3-(4-nitrophenyl)-4-oxo-1-benzopyran-7-yl] ester		ARJBZCFGAHBHDX-UHFFFAOYSA-N	InChI=1S/C26H28N2O8/c1-15(2)12-21(27-25(31)36-26(3,4)5)24(30)35-18-10-11-19-22(13-18)34-14-20(23(19)29)16-6-8-17(9-7-16)28(32)33/h6-11,13-15,21H,12H2,1-5H3,(H,27,31)	CC(C)CC(C(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)[N+](=O)[O-])NC(=O)OC(C)(C)C	C26H28N2O8	496.510		chebi:38757		lincs	LSM-27765;	;formula	C26H28N2O8
chebi:52122				malachite green isothiocyanate		N-(4-{[4-(dimethylamino)phenyl](4-isothiocyanatophenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium perchlorate	InChI=1S/C24H24N3S.ClHO4/c1-26(2)22-13-7-19(8-14-22)24(18-5-11-21(12-6-18)25-17-28)20-9-15-23(16-10-20)27(3)4;2-1(3,4)5/h5-16H,1-4H3;(H,2,3,4,5)/q+1;/p-1	[O-]Cl(=O)(=O)=O.CN(C)c1ccc(cc1)C(c1ccc(cc1)N=C=S)=C1C=CC(C=C1)=[N+](C)C	C24H24ClN3O4S	DDKWQLRWSLILIV-UHFFFAOYSA-M	485.98300				beilstein	9242877;	;formula	C24H24ClN3O4S
chebi:57579				D-fructose 6-phosphate(2-)		C6H11O9P	D-fructose 6-phosphate	258.11990	OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O	6-O-phosphonato-D-fructose	InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5-,6-/m1/s1	D-fructose 6-phosphate dianion	GSXOAOHZAIYLCY-HSUXUTPPSA-L				beilstein	3911050;	;reaxys	3911050;	;formula	C6H11O9P;	;metacyc	CPD-15709
chebi:97146				[(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-morpholinyl)methanone		C30H34FN3O4S	InChI=1S/C30H34FN3O4S/c1-30(2,3)39(37)34-19-22-18-25(29(36)33-12-15-38-16-13-33)32-28(27(22)26(34)11-14-35)21-8-6-7-20(17-21)23-9-4-5-10-24(23)31/h4-10,17-18,26,35H,11-16,19H2,1-3H3/t26-,39-/m0/s1	WDBGCMALGZQRLR-BNCXPCJNSA-N	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=CC=C4F)C(=O)N5CCOCC5	551.674				lincs	LSM-8525;	;formula	C30H34FN3O4S
chebi:67677				Longikaurin A		ent-Kaur-16-en-15-one, 7,20-epoxy-6,7,14-trihydroxy-,(6beta,7alpha,14R)-	PSVHVXLCVSKJGM-NIPWPZGFSA-N	348.43330	[H][C@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3([C@@H]1O)C(=O)C2=C	InChI=1S/C20H28O5/c1-10-11-5-6-12-18-8-4-7-17(2,3)13(18)16(23)20(24,25-9-18)19(12,14(10)21)15(11)22/h11-13,15-16,22-24H,1,4-9H2,2-3H3/t11-,12+,13-,15-,16+,18-,19+,20-/m1/s1	C20H28O5				cas	75207-67-9;	;pmid	21534539;	;formula	C20H28O5
chebi:25389				monohydroxybenzoic acid		monohydroxybenzoic acids		chebi:24676		
chebi:68587				beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-GalpNAc		C28H48N2O21	MHEGQAVYSQUJHZ-OOFRYOHNSA-N	InChI=1S/C28H48N2O21/c1-7(34)29-13-18(39)23(50-27-21(42)19(40)15(36)9(3-31)47-27)11(5-33)49-26(13)45-6-12-17(38)24(14(25(44)46-12)30-8(2)35)51-28-22(43)20(41)16(37)10(4-32)48-28/h9-28,31-33,36-44H,3-6H2,1-2H3,(H,29,34)(H,30,35)/t9-,10-,11-,12-,13-,14-,15+,16+,17+,18-,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+/m1/s1	Galbeta1-3-(Galbeta1-4GlcNacbeta1-6)GalNAcbeta	beta-D-galactosyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine	748.68150	beta-D-Gal-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-GalNAc	beta-D-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-galactopyranose	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O		chebi:68586		pmid	19443021;	;formula	C28H48N2O21
chebi:86860				lignin cw compound-3046		InChI=1S/C15H20O3S2/c1-5-19-11-8-9-7-10(17-3)13(16)14(18-4)12(9)15(11)20-6-2/h7,16H,5-6,8H2,1-4H3	BJCBXIFGKYUMSG-UHFFFAOYSA-N	C15H20O3S2	312.08538649999997	CCSC=1CC2=CC(=C(C(=C2C1SCC)OC)O)OC		chebi:37910		formula	C15H20O3S2
chebi:129379				LSM-40930		WOVPJXMLSNBLNW-IAECCPNBSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C	C23H31N3O5	429.510	InChI=1S/C23H31N3O5/c1-15-13-26(3)23(28)18-11-16(12-24)5-7-19(18)30-14-21-20(29-4)8-6-17(31-21)9-10-25(2)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17+,20+,21-/m0/s1		chebi:24995		lincs	LSM-40930;	;formula	C23H31N3O5
chebi:116570				N-[4-[(2,6-dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl]butanamide		C16H20N4O5S	InChI=1S/C16H20N4O5S/c1-4-5-14(21)17-11-6-8-12(9-7-11)26(22,23)20-13-10-15(24-2)19-16(18-13)25-3/h6-10H,4-5H2,1-3H3,(H,17,21)(H,18,19,20)	CCCC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=NC(=N2)OC)OC	380.421	ZPBKBNZIECGLRQ-UHFFFAOYSA-N		chebi:35358		lincs	LSM-28025;	;formula	C16H20N4O5S
chebi:115402				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-8-[(1-methyl-4-imidazolyl)sulfonyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C25H37N5O6S/c1-7-8-23(31)27-19-9-10-20-21(11-19)36-15-18(3)30(37(33,34)24-14-28(4)16-26-24)12-17(2)22(35-6)13-29(5)25(20)32/h9-11,14,16-18,22H,7-8,12-13,15H2,1-6H3,(H,27,31)/t17-,18+,22-/m1/s1	C25H37N5O6S	YAZPLJHKVLFFGT-KGVIQGDOSA-N	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)S(=O)(=O)C3=CN(C=N3)C)C)OC)C	535.658		chebi:24995		lincs	LSM-26859;	;formula	C25H37N5O6S
chebi:100269				2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NC4CCCCC4	KRQAAGOFZVBHDO-ISYUWZRGSA-N	C24H35N3O5	445.553	InChI=1S/C24H35N3O5/c1-27(2)13-23(30)26-16-8-9-20-18(10-16)19-11-17(31-21(14-28)24(19)32-20)12-22(29)25-15-6-4-3-5-7-15/h8-10,15,17,19,21,24,28H,3-7,11-14H2,1-2H3,(H,25,29)(H,26,30)/t17-,19-,21-,24+/m1/s1		chebi:22475		lincs	LSM-11644;	;formula	C24H35N3O5
chebi:110924				(3R,9R,10S)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		PQNWFIFCFFWMJI-SMOZNVCYSA-N	C25H43N3O4	InChI=1S/C25H43N3O4/c1-18-15-28(19(2)17-29)25(30)22-14-21(27(6)7)11-12-23(22)32-20(3)10-8-9-13-31-24(18)16-26(4)5/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19+,20+,24-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C	449.628		chebi:24995		lincs	LSM-22368;	;formula	C25H43N3O4
chebi:62282				6-O-(trans-feruloyl)-D-galactopyranose		356.32460	C16H20O9	COc1cc(\\C=C\\C(=O)OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)ccc1O	LVNFIOGAAUPIPC-RSOBVVHTSA-N	6-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-D-galactopyranose	InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)17)3-5-12(18)24-7-11-13(19)14(20)15(21)16(22)25-11/h2-6,11,13-17,19-22H,7H2,1H3/b5-3+/t11-,13+,14+,15-,16?/m1/s1				pmid	15221383	9805328;	;formula	C16H20O9
chebi:103875				1-(4-phenylphenyl)-2-(3-thiophen-2-yl-5,6-dihydroimidazo[2,1-b]thiazol-7-ium-7-yl)ethanone		403.543	C23H19N2OS2	C1C[N+](=C2N1C(=CS2)C3=CC=CS3)CC(=O)C4=CC=C(C=C4)C5=CC=CC=C5	QNXBHVSYEIXHAP-UHFFFAOYSA-N	InChI=1S/C23H19N2OS2/c26-21(19-10-8-18(9-11-19)17-5-2-1-3-6-17)15-24-12-13-25-20(16-28-23(24)25)22-7-4-14-27-22/h1-11,14,16H,12-13,15H2/q+1		chebi:76224		lincs	LSM-15228;	;formula	C23H19N2OS2
chebi:92631				2-[8-(2-naphthalenylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid methyl ester		COC(=O)CN1CN(C2(C1=O)CCN(CC2)CC3=CC4=CC=CC=C4C=C3)C5=CC=CC=C5	InChI=1S/C27H29N3O3/c1-33-25(31)19-29-20-30(24-9-3-2-4-10-24)27(26(29)32)13-15-28(16-14-27)18-21-11-12-22-7-5-6-8-23(22)17-21/h2-12,17H,13-16,18-20H2,1H3	C27H29N3O3	443.538	DSEIKQVUTKGLGT-UHFFFAOYSA-N		chebi:46874		lincs	LSM-2789;	;formula	C27H29N3O3
chebi:122543				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=N3)C)OC)C	InChI=1S/C27H38N4O4/c1-6-9-26(32)29-21-11-12-23-24(14-21)35-18-20(3)31(16-22-10-7-8-13-28-22)15-19(2)25(34-5)17-30(4)27(23)33/h7-8,10-14,19-20,25H,6,9,15-18H2,1-5H3,(H,29,32)/t19-,20+,25+/m1/s1	C27H38N4O4	OXTPNGYEOOIGNP-RNHFSVANSA-N	482.616		chebi:24995		lincs	LSM-33986;	;formula	C27H38N4O4
chebi:9217				spectinomycin hydrochloride hydrate		U-18,409AE	Trobicin	(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one dihydrochloride pentahydrate	InChI=1S/C14H24N2O7.2ClH.5H2O/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;;;;;;;/h5,7-13,15-16,18-20H,4H2,1-3H3;2*1H;5*1H2/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;;;;;;/m1......./s1	C14H36Cl2N2O12	Spectinomycin dihydrochloride pentahydrate	495.34800	DCHJOVNPPSBWHK-UXXUFHFZSA-N	U 18,400AE	Spectinomycin hydrochloride	(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-N,N',2-trimethyl-4-oxodecahydro-2H-pyrano[2,3-b][1,4]benzodioxine-6,8-diaminium dichloride--water (1/5)	O.O.O.O.O.Cl.Cl.CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O	(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one dihydrochloride--water (1/5)				wikipedia	Spectinomycin;	;kegg	D00869;	;formula	C14H36Cl2N2O12;	;cas	22189-32-8;	;patent	CN101829082;	;pmid	4272857	139968	144543	4279806	4266505	20469188	158782	4272505	140849	20468746
chebi:64994				inositol phosphophytoceramide		inositol phosphorylphytoceramide	OC([*])[C@@H](O)[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O		chebi:60245		
chebi:108984				3-[1-(2-furanyl)ethylideneamino]-N-methyl-4-thiophen-2-yl-2-thiazolimine		C14H13N3OS2	InChI=1S/C14H13N3OS2/c1-10(12-5-3-7-18-12)16-17-11(9-20-14(17)15-2)13-6-4-8-19-13/h3-9H,1-2H3	CC(=NN1C(=CSC1=NC)C2=CC=CS2)C3=CC=CO3	SYZLBZVIQPEBQM-UHFFFAOYSA-N	303.405				lincs	LSM-20382;	;formula	C14H13N3OS2
chebi:89332				PG(18:3(6Z,9Z,12Z)/18:2(9Z,12Z))		PG(18:3/18:2)	1-gamma-Linolenoyl-2-linoleoyl-sn-glycero-3-phosphoglycerol	GPG(18:3w6/18:2w6)	1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-glycerol)	GPG(36:5)	C42H73O10P	768.998	[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid	GPG(18:3n6/18:2n6)	Phosphatidylglycerol(18:3n6/18:2n6)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	BEDYBJZBZOMKHV-YTOJJJGQSA-N	InChI=1S/C42H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23,25,39-40,43-44H,3-10,15-16,21-22,24,26-38H2,1-2H3,(H,47,48)/b13-11-,14-12-,19-17-,20-18-,25-23-/t39-,40+/m0/s1	PG(36:5)	Phosphatidylglycerol(36:5)	PG(18:3w6/18:2w6)	1-g-Linolenoyl-2-linoleoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(18:3w6/18:2w6)	GPG(18:3/18:2)	PG(18:3n6/18:2n6)	Phosphatidylglycerol(18:3/18:2)		chebi:17517		hmdb	HMDB10665;	;pmid	20671299;	;formula	C42H73O10P
chebi:6619				MK 571		MK 571	C26H27ClN2O3S2	AXUZQJFHDNNPFG-UXBLZVDNSA-N	Verlukast	515.090	CN(C)C(=O)CCSC(SCCC(O)=O)c1cccc(\\C=C\\c2ccc3ccc(Cl)cc3n2)c1	InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+				cas	115104-28-4;	;kegg	C11239;	;formula	C26H27ClN2O3S2
chebi:100545				LSM-11919		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	ZFRPCBGONKGXGW-ZTNZZFSWSA-N	InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(28-15-8-9-16-29(28)35(32)4)27-14-7-6-11-24(27)21-42-30(22)19-34(3)43(39,40)26-13-10-12-25(17-26)41-5/h6-17,22-23,30,37H,18-21H2,1-5H3/t22-,23-,30+/m0/s1	C33H39N3O6S	605.747		chebi:46867		lincs	LSM-11919;	;formula	C33H39N3O6S
chebi:84562				1-(1Z-hexadecenyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine		(2R)-2-[(9Z)-hexadec-8-enoyloxy]-3-[(1Z)-hexadec-1-en-1-yloxy]propyl 2-(trimethylammonio)ethyl phosphate	716.025	PC(P-16:0/16:1(9Z))	C40H78NO7P	FZMYLOBGNYZPQO-QLSONYGBSA-N	GPC(P-16:0/16:1)	InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,32,35,39H,6-16,18,20-31,33-34,36-38H2,1-5H3/b19-17-,35-32-/t39-/m1/s1	1-(1-Enyl-palmitoyl)-2-palmitoleoyl-sn-glycero-3-phosphocholine	1-(1-enyl-palmitoyl)-2-palmitoleoyl-GPC	1-(1-enyl-palmitoyl)-2-palmitoleoyl-GPC (P-16:0/16:1)	PC(P-16:0/16:1)	[C@@H](CO/C=C\\CCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(CCCCCCC/C=C\\CCCCCC)=O		chebi:77286		hmdb	HMDB11207;	;formula	C40H78NO7P;	;lipid_maps_instance	LMGP01030026
chebi:29582				ascomycin		ZDQSOHOQTUFQEM-NURRSENYSA-N	InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1	792.00750	Immunomycin	FR 900520	FK520	FK 520	L 683590	C43H69NO12	CC[C@@H]1\\C=C(C)\\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\\C)=C\\[C@@H]1CC[C@@H](O)[C@@H](C1)OC	(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-8-ethyl-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone		chebi:38131	chebi:25106	chebi:35681	chebi:25698		wikipedia	Ascomycin;	;kegg	C12102;	;formula	C43H69NO12;	;cas	104987-12-4;	;pmid	23435975	3198493	7520900	21833838	24628911;	;knapsack	C00017631;	;reaxys	5372600
chebi:101523				1-[(2S,3R)-4-[(3-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]urea		QUGGTUJVTWBVOW-HOIFWPIMSA-N	C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@H](CN(C)S(=O)(=O)C2=CC(=CC=C2)Cl)OC	InChI=1S/C23H31ClFN3O5S/c1-16(13-28(17(2)15-29)23(30)26-21-11-6-5-10-20(21)25)22(33-4)14-27(3)34(31,32)19-9-7-8-18(24)12-19/h5-12,16-17,22,29H,13-15H2,1-4H3,(H,26,30)/t16-,17-,22-/m0/s1	C23H31ClFN3O5S	516.028		chebi:35358		lincs	LSM-12886;	;formula	C23H31ClFN3O5S
chebi:87642				3-amino-7-(methylamino)phenothiazin-5-ium		C13H12N3S	CNc1ccc2nc3ccc(N)cc3[s+]c2c1	ZXJNPFSPKGRFRO-UHFFFAOYSA-N	azure C(1+)	242.31900	InChI=1S/C13H12N3S/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11/h2-7,15H,14H2,1H3/q+1	3-amino-7-(methylamino)phenothiazin-5-ium	azure C cation				reaxys	3678854;	;formula	C13H12N3S
chebi:77447				triacylglycerol 46:2		[*]C(=O)OCC(COC([*])=O)OC([*])=O	TAG 46:2	C49H90O6	TG(46:2)		chebi:17855		pmid	24462247;	;formula	C49H90O6
chebi:115563				LSM-27020		C22H26N6O2	406.482	InChI=1S/C22H26N6O2/c1-15(2)13-28-20-18(19-21(28)25-17-6-4-3-5-16(17)24-19)22(29)27(14-23-20)8-7-26-9-11-30-12-10-26/h3-6,14-15H,7-13H2,1-2H3	UZEDOLZGHXNXQZ-UHFFFAOYSA-N	CC(C)CN1C2=C(C3=NC4=CC=CC=C4N=C31)C(=O)N(C=N2)CCN5CCOCC5				lincs	LSM-27020;	;formula	C22H26N6O2
chebi:72169				phosphatidylserine O-30:0(1-)		692.9240	C36H71NO9P	phosphatidylserine(O-30:0)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	PS O-30:0	PS(O-30:0)		chebi:68490		formula	C36H71NO9P
chebi:53473				beryllium sulfate		Beryllium sulfate	InChI=1S/Be.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2	BeO4S	105.07500	[Be++].[O-]S([O-])(=O)=O	beryllium(II) sulfate	KQHXBDOEECKORE-UHFFFAOYSA-L	BeSO4	Beryllium sulphate	beryllium sulfate				wikipedia	Beryllium_sulfate;	;gmelin	8296;	;formula	BeO4S;	;cas	13510-49-1;	;patent	US4394524	US5436364	US4316840;	;reaxys	13316867;	;pmid	11897645	11678613	2469014	2179717	16951350	8991630	7122994	2954196	18250483	11207315	11423174	18768897	20549306	2930060	3764912	3824419	3498695
chebi:34091				1-Hydroxychlordene		C10H6Cl6O	354.872	Chlordene hydroxide	1-Hydroxychlordene	YQWCIPIEEBVRNY-UHFFFAOYSA-N	InChI=1S/C10H6Cl6O/c11-6-7(12)9(14)5-3(1-2-4(5)17)8(6,13)10(9,15)16/h1-5,17H	OC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl		chebi:35681		cas	2597-11-7;	;kegg	C14699;	;formula	C10H6Cl6O
chebi:130099				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide		627.583	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC4=CC=CC=C4S3)O[C@H]1CN(C)CC5=CC(=C(C=C5)Cl)Cl)[C@@H](C)CO	HIQVTQYFSNAZIX-DGUDUIIESA-N	InChI=1S/C31H32Cl2N4O4S/c1-18-14-37(19(2)17-38)31(40)21-7-6-9-25(34-29(39)30-35-24-8-4-5-10-27(24)42-30)28(21)41-26(18)16-36(3)15-20-11-12-22(32)23(33)13-20/h4-13,18-19,26,38H,14-17H2,1-3H3,(H,34,39)/t18-,19-,26-/m0/s1	C31H32Cl2N4O4S				lincs	LSM-41649;	;formula	C31H32Cl2N4O4S
chebi:113451				sodium ascorbate		sodium ascorbate	C6H7NaO6	Monosodium L-ascorbate	InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1/t2-,5+;/m0./s1	ascorbate de sodium	[Na+].O1C(=O)C(O)=C([O-])[C@]1([C@H](CO)O)[H]	Vitamin C sodium	Vitamin C, sodium salt	198.106	L-Ascorbic acid, monosodium salt	sodium L-ascorbate	PPASLZSBLFJQEF-RXSVEWSESA-M	Ascorbic acid sodium salt	L-Ascorbic acid sodium salt	natrii ascorbas	sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate				wikipedia	Sodium_ascorbate;	;kegg	D05853;	;formula	C6H7NaO6;	;cas	134-03-2;	;pmid	27011749	26755225	26386330	26818978;	;reaxys	5465157
chebi:51817				temocillin		C16H18N2O7S2	6beta-[carboxy(thiophen-3-yl)acetamido]-6-methoxy-2,2-dimethylpenam-3alpha-carboxylic acid	N-((2S,5R,6S)-2-carboxy-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-3-thiophenemalonamic acid	temocillin	BVCKFLJARNKCSS-DWPRYXJFSA-N	414.45540	(2S,5R,6S)-6-{[carboxy(3-thienyl)acetyl]amino}-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1	temocillina	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@]2(NC(=O)C([H])(C(O)=O)c1ccsc1)OC)C(O)=O	temocillinum	(2S,5R,6S)-6-{[carboxy(thiophen-3-yl)acetyl]amino}-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	temocilline		chebi:17334		cas	66148-78-5;	;patent	DE2600866;	;kegg	D06064;	;beilstein	1094670;	;formula	C16H18N2O7S2
chebi:69384				tuberostemonine A		374.51370	C23H34O4	VLCNUQYQHZUOOD-GFITZGPESA-N	InChI=1S/C23H34O4/c1-4-13-14-7-5-6-8-15-16(18-9-11(2)22(24)26-18)10-17(20(14)15)19-12(3)23(25)27-21(13)19/h11-21H,4-10H2,1-3H3/t11-,12-,13+,14+,15?,16-,17+,18-,19+,20-,21-/m0/s1	[H][C@]1(C[C@H](C)C(=O)O1)[C@@]1([H])C[C@]2([H])[C@@]3([H])[C@H](C)C(=O)O[C@@]3([H])[C@H](CC)[C@@]3([H])CCCCC1[C@@]23[H]		chebi:37668		pmid	21902195;	;formula	C23H34O4
chebi:72823				glycerophosphoethanolamine zwitterion		glycerophosphoethanolamine zwitterions				formula	
chebi:60449				mannose-(1D-myo-inositol 1-phosphate)2		1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-(dihydrogen phosphate)	(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl dihydrogen phosphate	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(=O)OC[C@H]2OC(O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	C18H34O22P2	InChI=1S/C18H34O22P2/c19-3-2(1-36-42(34,35)40-15-10(26)6(22)5(21)7(23)11(15)27)37-18(14(30)4(3)20)38-16-12(28)8(24)9(25)13(29)17(16)39-41(31,32)33/h2-30H,1H2,(H,34,35)(H2,31,32,33)/t2-,3-,4+,5-,6-,7+,8-,9-,10-,11-,12+,13-,14+,15-,16-,17-,18?/m1/s1	DKHMHRQWWQWLAI-PNMGQCLPSA-N	664.39690				pmid	12923229	11006294;	;formula	C18H34O22P2
chebi:52722				lactacystin		376.42500	DAQAKHDKYAWHCG-RWTHQLGUSA-N	C15H24N2O7S	CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@@H]1O)C(=O)SC[C@H](NC(C)=O)C(O)=O	N-acetyl-S-({(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidin-2-yl}carbonyl)-L-cysteine	InChI=1S/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/t7-,9+,10+,11+,15-/m1/s1		chebi:24995	chebi:47910		cas	133343-34-7;	;formula	C15H24N2O7S
chebi:128348				N-[[(4S,5S)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-cyclopropyl-N-methylacetamide		490.657	C26H38N2O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)CC4CC4)[C@H](C)CO	InChI=1S/C26H38N2O5S/c1-18-15-28(19(2)17-29)34(31,32)25-12-11-22(21-7-5-4-6-8-21)14-23(25)33-24(18)16-27(3)26(30)13-20-9-10-20/h7,11-12,14,18-20,24,29H,4-6,8-10,13,15-17H2,1-3H3/t18-,19+,24+/m0/s1	NXVHKURFMFTURR-XLNZFTOWSA-N		chebi:35618		lincs	LSM-39903;	;formula	C26H38N2O5S
chebi:100241		chebi:41638	chebi:3717	chebi:102718		ciprofloxacin		1-cyclopropyl-6-fluoro-7-hexahydro-1-pyrazinyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid	331.34150	C17H18FN3O3	1-Cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid	Ciprofloxacin	1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID	ciprofloxacin	1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid	1-Cyclopropyl-6-fluoro-7-(4-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid	ciprofloxacino	ciprofloxacine	1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid	OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	ciprofloxacinum	MYSWGUAQZAJSOK-UHFFFAOYSA-N	1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid	InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)		chebi:26512		wikipedia	Ciprofloxacin;	;lincs	LSM-5226;	;kegg	D00186	C05349;	;formula	C17H18FN3O3	331.34150;	;beilstein	3568352;	;patent	DE3142854	US4670444;	;pdbechem	CPF;	;reaxys	3568352;	;cas	85721-33-1;	;hmdb	HMDB14677;	;drugbank	DB00537;	;pmid	10737746	10397494
chebi:116833				N-(4-methyl-2-nitrophenyl)-2-furancarboxamide		246.219	C12H10N2O4	XKAAMUXWHOHBAT-UHFFFAOYSA-N	CC1=CC(=C(C=C1)NC(=O)C2=CC=CO2)[N+](=O)[O-]	InChI=1S/C12H10N2O4/c1-8-4-5-9(10(7-8)14(16)17)13-12(15)11-3-2-6-18-11/h2-7H,1H3,(H,13,15)				lincs	LSM-28284;	;formula	C12H10N2O4
chebi:44442				6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine		C11H17N5O2	6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine	251.28518	6-CYCLOHEXYLMETHYLOXY-5-NITROSO-PYRIMIDINE-2,4-DIAMINE				pdbechem	NW1;	;formula	C11H17N5O2
chebi:101710				LSM-13073		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H](CC4=CC=CC=C4)N(C)C)[C@H](C)CO	557.724	ZQFGNRPCSITOFH-PKVSMLHLSA-N	C34H43N3O4	InChI=1S/C34H43N3O4/c1-24-20-37(25(2)22-38)33(39)30-18-12-11-17-29(30)28-16-10-9-15-27(28)23-41-32(24)21-36(5)34(40)31(35(3)4)19-26-13-7-6-8-14-26/h6-18,24-25,31-32,38H,19-23H2,1-5H3/t24-,25-,31+,32+/m1/s1				lincs	LSM-13073;	;formula	C34H43N3O4
chebi:7494				nefazodone		470.00700	CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CCOc1ccccc1	nefazodone	Nefazodone	2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-ethyl-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one	InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3	nefazodona	1-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-3-ethyl-4-(2-phenoxyethyl)-delta2-1,2,4-triazolin-5-one	C25H32ClN5O2	VRBKIVRKKCLPHA-UHFFFAOYSA-N	nefazodonum		chebi:35618		wikipedia	Nefazodone;	;beilstein	4728403;	;lincs	LSM-4031;	;kegg	C07256	D08257;	;formula	C25H32ClN5O2;	;drugbank	DB01149;	;cas	83366-66-9;	;patent	US4338317
chebi:71749				phosphatidylethanolamine 42:2 zwitterion		PE 42:2	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C47H90NO8P	PE(42:2)	phosphatidylethanolamine(42:2)	828.1932		chebi:64612		formula	C47H90NO8P
chebi:114156				3-fluoro-N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		InChI=1S/C29H32FN3O4/c1-18-8-10-21(11-9-18)23-13-25-27(31-14-23)37-26(19(2)15-33(29(25)36)20(3)17-34)16-32(4)28(35)22-6-5-7-24(30)12-22/h5-14,19-20,26,34H,15-17H2,1-4H3/t19-,20+,26+/m1/s1	WIHAZNHSVPJONK-GOHWNWGWSA-N	505.582	C29H32FN3O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO				lincs	LSM-25587;	;formula	C29H32FN3O4
chebi:36244				dicarboxylic acid monoester		dicarboxylic acid monoesters		chebi:33308	chebi:33575		formula	
chebi:20859				C20-gibberellin		C20-gibberellins		chebi:24250		formula	
chebi:80840				isomangiferin		(1S)-1,5-anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-4-yl)-D-glucitol	InChI=1S/C19H18O11/c20-4-11-15(26)16(27)17(28)19(30-11)13-9(24)2-8(23)12-14(25)5-1-6(21)7(22)3-10(5)29-18(12)13/h1-3,11,15-17,19-24,26-28H,4H2/t11-,15-,16+,17-,19+/m1/s1	422.33960	C19H18O11	CDYBOKJASDEORM-HBVDJMOISA-N	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc1cc(O)c(O)cc1c2=O		chebi:51149		kegg	C16979;	;hmdb	HMDB29477;	;formula	C19H18O11;	;cas	24699-16-9;	;patent	US2011046077;	;reaxys	1444367;	;knapsack	C00041015;	;pmid	2167819	2554669	22312730	19272608
chebi:127952				(2S)-2-[(4S,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		GLPBKLWDLUWEIQ-IUKKYPGJSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO	InChI=1S/C24H33N3O4S/c1-17-13-27(18(2)16-28)32(29,30)24-9-8-20(21-5-4-10-25-12-21)11-22(24)31-23(17)15-26(3)14-19-6-7-19/h4-5,8-12,17-19,23,28H,6-7,13-16H2,1-3H3/t17-,18-,23+/m0/s1	C24H33N3O4S	459.604		chebi:35618		lincs	LSM-39508;	;formula	C24H33N3O4S
chebi:36896				monoatomic bromine		atomic bromine	Br				formula	Br
chebi:2518				Agrimophol		NQGCBDWQKDAGTK-RYZVSIALSA-N	474.544	Agrimophol	C26H34O8	CCCC(=O)c1c(O)c(C[C@]2(C)C(=O)C(C(=O)[C@H](C)CC)=C(O)C(C)=C2O)c(O)c(C)c1OC	InChI=1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,29-32H,8-11H2,1-7H3/t12-,26+/m1/s1		chebi:33308		cas	65792-05-4;	;kegg	C10671;	;knapsack	C00002688;	;formula	C26H34O8
chebi:116121				2-nitrobenzoic acid [1,1,1,3,3,3-hexafluoro-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]propan-2-yl] ester		InChI=1S/C23H16F6N2O6S/c1-14-6-12-17(13-7-14)38(35,36)30-16-10-8-15(9-11-16)21(22(24,25)26,23(27,28)29)37-20(32)18-4-2-3-5-19(18)31(33)34/h2-13,30H,1H3	562.440	XDJWAOUGFANZTF-UHFFFAOYSA-N	C23H16F6N2O6S	CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)OC(=O)C3=CC=CC=C3[N+](=O)[O-]		chebi:25553		lincs	LSM-27577;	;formula	C23H16F6N2O6S
chebi:78951				(9R)-9-hydroxydecanoic acid		(9R)-(-)-9-hydroxydecanoic acid	(R)-(-)-9-hydroxydecanoic acid	(-)-9-hydroxycapric acid	D-9-hydroxydecanoic acid	(R)-(-)-9-hydroxycapric acid	C[C@@H](O)CCCCCCCC(O)=O	(-)-9-hydroxydecanoic acid	UOQXHXSPGSKEGI-SECBINFHSA-N	InChI=1S/C10H20O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m1/s1	(9R)-9-hydroxydecanoic acid	188.26400	(9R)-9-hydroxycapric acid	C10H20O3	(9R)-(-)-9-hydroxycapric acid		chebi:78954	chebi:59554		reaxys	5729314;	;formula	C10H20O3;	;lipid_maps_instance	LMFA01050247
chebi:108333				2-chloro-3-(prop-2-enylamino)naphthalene-1,4-dione		C13H10ClNO2	247.677	InChI=1S/C13H10ClNO2/c1-2-7-15-11-10(14)12(16)8-5-3-4-6-9(8)13(11)17/h2-6,15H,1,7H2	PYIGZVBXHAUBPU-UHFFFAOYSA-N	C=CCNC1=C(C(=O)C2=CC=CC=C2C1=O)Cl		chebi:132142		lincs	LSM-19709;	;formula	C13H10ClNO2
chebi:87452				beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		InChI=1S/C36H61N3O26/c1-9(45)37-17-24(52)28(15(7-43)57-32(17)56)62-35-26(54)25(53)29(16(8-44)61-35)63-36-27(55)31(22(50)14(6-42)60-36)65-34-19(39-11(3)47)30(21(49)13(5-41)59-34)64-33-18(38-10(2)46)23(51)20(48)12(4-40)58-33/h12-36,40-44,48-56H,4-8H2,1-3H3,(H,37,45)(H,38,46)(H,39,47)/t12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31+,32-,33-,34+,35+,36-/m1/s1	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O	C36H61N3O26	VCSAYQOHIUQLJO-QQRWLMBBSA-N	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	GalNAca1-3GalNAcb1-3Gala1-4Galb1-4GlcNAcb	951.87400	N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc				pmid	25568069;	;formula	C36H61N3O26
chebi:116433				[2-methoxy-5-[[4-(4-methylphenyl)-1-phthalazinyl]amino]phenyl]-(1-piperidinyl)methanone		SCXVLXCGVBVLJG-UHFFFAOYSA-N	CC1=CC=C(C=C1)C2=NN=C(C3=CC=CC=C32)NC4=CC(=C(C=C4)OC)C(=O)N5CCCCC5	C28H28N4O2	InChI=1S/C28H28N4O2/c1-19-10-12-20(13-11-19)26-22-8-4-5-9-23(22)27(31-30-26)29-21-14-15-25(34-2)24(18-21)28(33)32-16-6-3-7-17-32/h4-5,8-15,18H,3,6-7,16-17H2,1-2H3,(H,29,31)	452.549		chebi:22702		lincs	LSM-27887;	;formula	C28H28N4O2
chebi:85488				chloroeremomycin(2+)		InChI=1S/C73H88Cl2N10O26/c1-26(2)14-38(79-7)64(96)84-54-56(91)30-9-12-42(36(74)16-30)106-44-18-32-19-45(60(44)111-71-61(58(93)57(92)46(25-86)108-71)110-49-24-73(6,78)63(95)28(4)105-49)107-43-13-10-31(17-37(43)75)59(109-48-23-72(5,77)62(94)27(3)104-48)55-69(101)83-53(70(102)103)35-20-33(87)21-41(89)50(35)34-15-29(8-11-40(34)88)51(66(98)85-55)82-67(99)52(32)81-65(97)39(22-47(76)90)80-68(54)100/h8-13,15-21,26-28,38-39,46,48-49,51-59,61-63,71,79,86-89,91-95H,14,22-25,77-78H2,1-7H3,(H2,76,90)(H,80,100)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,102,103)/p+2/t27-,28-,38+,39-,46+,48-,49-,51+,52+,53-,54+,55-,56+,57+,58-,59+,61+,62-,63-,71-,72-,73-/m0/s1	C73H90Cl2N10O26	C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@@H](O)[C@H](C)O1)c(Cl)c2	chloroeremomycin	XJHXLMVKYIVZTE-LOALFDMRSA-P	1594.45200				pmid	11294642;	;formula	C73H90Cl2N10O26;	;metacyc	CPD-14693
chebi:83132				anti-(1S,4R,9R)-isopyrazam		3-(difluoromethyl)-N-[(1S,4R,9R)-9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-1-methyl-1H-pyrazole-4-carboxamide	InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26)/t12-,13-,16-/m1/s1	CC(C)[C@@H]1[C@@H]2CC[C@H]1c1c2cccc1NC(=O)c1cn(C)nc1C(F)F	XTDZGXBTXBEZDN-XJKCOSOUSA-N	C20H23F2N3O	359.41290		chebi:83128		reaxys	11337569;	;formula	C20H23F2N3O
chebi:115605				2-thiophen-2-yl-4-quinolinecarboxylic acid (2-oxo-3-oxolanyl) ester		C1COC(=O)C1OC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CS4	QHHRGGYLVVFJCP-UHFFFAOYSA-N	339.367	InChI=1S/C18H13NO4S/c20-17(23-15-7-8-22-18(15)21)12-10-14(16-6-3-9-24-16)19-13-5-2-1-4-11(12)13/h1-6,9-10,15H,7-8H2	C18H13NO4S				lincs	LSM-27062;	;formula	C18H13NO4S
chebi:117317				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		C24H35N3O6	NDUFHUOGHUIKBH-PMSBSAKUSA-N	InChI=1S/C24H35N3O6/c1-31-15-23(30)26-16-5-6-20-18(11-16)19-12-17(32-21(14-28)24(19)33-20)13-22(29)25-7-10-27-8-3-2-4-9-27/h5-6,11,17,19,21,24,28H,2-4,7-10,12-15H2,1H3,(H,25,29)(H,26,30)/t17-,19+,21-,24-/m0/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCCN4CCCCC4	461.552				lincs	LSM-28766;	;formula	C24H35N3O6
chebi:32276				Ufenamate		Ufenamate	C18H18F3NO2				cas	67330-25-0;	;kegg	D01823;	;formula	C18H18F3NO2
chebi:75908				5'-CTGC-3' dsDNA oligonucleotide		C77H99N31O44P6	XUONHJOJRGCZJF-LPTGMBEMSA-N	Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)O2)c(=O)[nH]c1=O.Nc1ccn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)n1	InChI=1S/C39H49N18O21P3.C38H50N13O23P3/c40-23-1-2-54(39(62)49-23)25-5-17(21(74-25)9-70-80(65,66)76-16-4-27(72-19(16)7-58)57-14-48-30-34(57)51-38(43)53-36(30)61)77-81(67,68)71-10-22-18(6-26(75-22)55-12-46-28-31(41)44-11-45-32(28)55)78-79(63,64)69-8-20-15(59)3-24(73-20)56-13-47-29-33(56)50-37(42)52-35(29)60;1-16-10-50(38(58)47-33(16)54)29-8-19(23(70-29)13-66-76(61,62)72-18-7-28(68-21(18)11-52)49-5-3-26(40)44-37(49)57)73-77(63,64)67-14-24-20(9-30(71-24)51-15-42-31-32(51)45-35(41)46-34(31)55)74-75(59,60)65-12-22-17(53)6-27(69-22)48-4-2-25(39)43-36(48)56/h1-2,11-22,24-27,58-59H,3-10H2,(H,63,64)(H,65,66)(H,67,68)(H2,40,49,62)(H2,41,44,45)(H3,42,50,52,60)(H3,43,51,53,61);2-5,10,15,17-24,27-30,52-53H,6-9,11-14H2,1H3,(H,59,60)(H,61,62)(H,63,64)(H2,39,43,56)(H2,40,44,57)(H,47,54,58)(H3,41,45,46,55)/t15-,16-,17-,18-,19+,20+,21+,22+,24+,25+,26+,27+;17-,18-,19-,20-,21+,22+,23+,24+,27+,28+,29+,30+/m00/s1	2348.63380				pmid	15557264;	;formula	C77H99N31O44P6
chebi:3904				Coumaphos anti-dimer		725.534	CCOP(=S)(OCC)Oc1ccc2c(OC(=O)[C@]3(Cl)[C@@]4(C)c5ccc(OP(=S)(OCC)OCC)cc5OC(=O)[C@]4(Cl)[C@@]23C)c1	InChI=1S/C28H32Cl2O10P2S2/c1-7-33-41(43,34-8-2)39-17-11-13-19-21(15-17)37-23(31)27(29)25(19,5)28(30)24(32)38-22-16-18(12-14-20(22)26(27,28)6)40-42(44,35-9-3)36-10-4/h11-16H,7-10H2,1-6H3/t25-,26+,27+,28-/m0/s1	C28H32Cl2O10P2S2	KPPSNIXPCINDBZ-HFLBTKGNSA-N	Coumaphos anti-dimer				kegg	C11026;	;formula	C28H32Cl2O10P2S2
chebi:36511				4,4'-diisothiocyanostilbene-2,2'-disulfonic acid		YSCNMFDFYJUPEF-UHFFFAOYSA-N	454.52448	5,5'-diisothiocyanato-2,2'-(ethene-1,2-diyl)dibenzenesulfonic acid	C16H10N2O6S4	InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)	2,2'-ethene-1,2-diylbis(5-isothiocyanatobenzenesulfonic acid)	[H]C(=C([H])c1ccc(cc1S(O)(=O)=O)N=C=S)c1ccc(cc1S(O)(=O)=O)N=C=S		chebi:33555		beilstein	6543839;	;lincs	LSM-4542;	;formula	C16H10N2O6S4
chebi:16522		chebi:10107	chebi:12882	chebi:27359		trans-zeatin		trans-zeatin	(E)-zeatin	219.24332	(2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol	(E)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol	trans-Zeatin	(E)-2-methyl-4-(purin-6-ylamino)-2-buten-1-ol	(E)-2-methyl-4-(1H-purin-6-ylamino)-2-buten-1-ol	Zeatin	InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+	N6-(4-Hydroxyisopentenyl)adenine	UZKQTCBAMSWPJD-FARCUNLSSA-N	(E)-2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol	C10H13N5O	C\\C(CO)=C/CNc1ncnc2[nH]cnc12		chebi:15333		wikipedia	Zeatin;	;beilstein	616241;	;pdbechem	ZEA;	;kegg	C00371;	;formula	C10H13N5O;	;cas	32771-64-5	1637-39-4;	;reaxys	616241;	;pmid	23280040	12595714	23656869;	;knapsack	C00000091;	;metacyc	CPD-4210
chebi:124251				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		InChI=1S/C29H36F3N3O6/c1-18-13-35(19(2)16-36)28(38)12-21-11-22(33-27(37)8-9-29(30,31)32)5-7-23(21)41-26(18)15-34(3)14-20-4-6-24-25(10-20)40-17-39-24/h4-7,10-11,18-19,26,36H,8-9,12-17H2,1-3H3,(H,33,37)/t18-,19-,26-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	579.609	WAPFRLYSPHNVCE-DGUDUIIESA-N	C29H36F3N3O6				lincs	LSM-35693;	;formula	C29H36F3N3O6
chebi:126830				4-(dimethylamino)-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		C23H38N4O6S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	InChI=1S/C23H38N4O6S/c1-16-13-27(17(2)15-28)23(30)19-12-18(24-22(29)8-7-11-25(3)4)9-10-20(19)33-21(16)14-26(5)34(6,31)32/h9-10,12,16-17,21,28H,7-8,11,13-15H2,1-6H3,(H,24,29)/t16-,17-,21+/m0/s1	PSOBHRQFTWDSLH-XGHQBKJUSA-N	498.638				lincs	LSM-38393;	;formula	C23H38N4O6S
chebi:116958				N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-4-nitro-3-isoxazolecarboxamide		InChI=1S/C14H12N4O4S/c1-7-12(18(20)21)11(17-22-7)13(19)16-14-9(6-15)8-4-2-3-5-10(8)23-14/h2-5H2,1H3,(H,16,19)	CC1=C(C(=NO1)C(=O)NC2=C(C3=C(S2)CCCC3)C#N)[N+](=O)[O-]	332.336	MRLCOQNXYQPSLO-UHFFFAOYSA-N	C14H12N4O4S				lincs	LSM-28407;	;formula	C14H12N4O4S
chebi:62259				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GlcpNAc		alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-glucopyranose	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-D-GlcNAc	InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18?,19-,20-/m0/s1	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose	529.48960	MGSDFCKWGHNUSM-GJGMMKECSA-N	C20H35NO15	Fucalpha1-2Galbeta1-3GlcNAc	(Gal)1 (GlcNAc)1 (LFuc)1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	Anti H type 1 trisaccharide	Fucalpha(1-2)Galbeta(1-3)GlcNAc	Lewis H-1 antigen	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine				kegg	G00285;	;pmid	6083446	16133831	7696864;	;formula	C20H35NO15;	;reaxys	1414311
chebi:38609				indolecarboxylate		indolecarboxylates		chebi:35757		
chebi:61175				alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp		alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->3)-alpha-D-Gal	alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactose	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C28H48N2O20/c1-7-15(36)19(40)20(41)28(44-7)49-23-14(30-9(3)35)27(46-11(5-32)16(23)37)48-22-12(6-33)47-26(13(18(22)39)29-8(2)34)50-24-17(38)10(4-31)45-25(43)21(24)42/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20-,21+,22+,23+,24-,25-,26-,27-,28-/m0/s1	6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranose	C28H48N2O20	LGMGAQAGRLHMLD-IBXNGYDMSA-N	alpha-L-fucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranose	732.68210				pmid	14990315;	;formula	C28H48N2O20
chebi:518413				alverine		N-Ethyl-3-phenyl-N-(3-phenylpropyl)-1-propanamine	Di(phenylpropyl)ethylamine	N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine	ZPFXAOWNKLFJDN-UHFFFAOYSA-N	alverine	CCN(CCCc1ccccc1)CCCc1ccccc1	Phenpropamine	Phenopropamine	N-Ethyl-N-(3-phenylpropyl)benzenepropanamine	N,N-Bis(3-phenylpropyl)ethylamine	281.43510	InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3	C20H27N	Bis(gamma-phenylpropyl)ethylamine	N-Ethyl-3,3'-diphenyldipropylamine	alverina	alverinum		chebi:32876		beilstein	2856783;	;lincs	LSM-3988;	;kegg	D07440;	;formula	C20H27N;	;cas	150-59-4;	;drugbank	DB01616
chebi:75198				tetrazolium blue		InChI=1S/C40H32N8O2.2ClH/c1-49-37-27-31(23-25-35(37)47-43-39(29-15-7-3-8-16-29)41-45(47)33-19-11-5-12-20-33)32-24-26-36(38(28-32)50-2)48-44-40(30-17-9-4-10-18-30)42-46(48)34-21-13-6-14-22-34;;/h3-28H,1-2H3;2*1H/q+2;;/p-2	4-Anisyltetrazolium blue	C40H32Cl2N8O2	3,3'-(3,3'-Dimethoxy-4,4'-biphenylene)bis(2,5-diphenyl-2H-tetrazolium) chloride	MUUHXGOJWVMBDY-UHFFFAOYSA-L	Ditetrazolium chloride	3,3'-Dianisolebis(4,4'-(3,5-diphenyl)tetrazolium chloride)	Blue tetrazolium chloride	727.64000	3,3'-(3,3'-dimethoxybiphenyl-4,4'-diyl)bis(2,5-diphenyl-2H-tetrazol-3-ium) dichloride	[Cl-].[Cl-].COc1cc(ccc1-[n+]1nc(nn1-c1ccccc1)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1	Blue tetrazolium	Dimethoxy neotetrazolium				cas	1871-22-3;	;pmid	23878944;	;formula	C40H32Cl2N8O2;	;reaxys	3894077
chebi:59696				steroid sulfate oxoanion		steroid sulphate anion	steroid sulfate anions		chebi:58958		
chebi:115716				1-[2-(4-chlorophenyl)-7-methyl-3-imidazo[1,2-a]pyridinyl]-N-[(3-fluorophenyl)methoxy]methanimine		InChI=1S/C22H17ClFN3O/c1-15-9-10-27-20(13-25-28-14-16-3-2-4-19(24)12-16)22(26-21(27)11-15)17-5-7-18(23)8-6-17/h2-13H,14H2,1H3	CC1=CC2=NC(=C(N2C=C1)C=NOCC3=CC(=CC=C3)F)C4=CC=C(C=C4)Cl	HVFWLCCZBLOLKI-UHFFFAOYSA-N	C22H17ClFN3O	393.842				lincs	LSM-27173;	;formula	C22H17ClFN3O
chebi:55544				(R)-2-hydroxy-4-(hydroxymethylphosphinyl)butyric acid		182.11160	(R)-2-hydroxy-4-(hydroxymethylphosphinyl)butanoic acid	CP(O)(=O)CC[C@@H](O)C(O)=O	C5H11O5P	(2R)-2-hydroxy-4-[hydroxy(methyl)phosphoryl]butanoic acid	YPUMCCNFRWDETA-SCSAIBSYSA-N	InChI=1S/C5H11O5P/c1-11(9,10)3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1		chebi:17893		formula	C5H11O5P
chebi:74377				phosphatidylinositol 40:1(1-)		919.6275105	C49H92O13P	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	PI(40:1)	PI 40:1	phosphatidylinositol(40:1)		chebi:57880		formula	C49H92O13P
chebi:130179				N-[[(2R,3R,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]propanamide		330.422	C19H26N2O3	CCC(=O)NC[C@H]1[C@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3	USKATFAIQYPQIB-LZLYRXPVSA-N	InChI=1S/C19H26N2O3/c1-2-17(23)20-11-15-18(13-7-4-3-5-8-13)16(12-22)21(15)19(24)14-9-6-10-14/h3-5,7-8,14-16,18,22H,2,6,9-12H2,1H3,(H,20,23)/t15-,16+,18+/m0/s1				lincs	LSM-41729;	;formula	C19H26N2O3
chebi:132962				acetaminophen O-beta-D-glucosiduronate		4-acetamidophenyl beta-D-glucuronide(1-)	4-acetamidophenyl beta-D-glucopyranosiduronate	4-acetamidophenyl beta-D-glucosiduronate	C=1C(=CC=C(C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O)NC(=O)C	InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/p-1/t9-,10-,11+,12-,14+/m0/s1	C14H16NO8	IPROLSVTVHAQLE-BYNIDDHOSA-M	p-acetamidophenyl beta-D-glucopyranosiduronate	p-acetamidophenyl beta-D-glucuronide(1-)	326.279	p-acetamidophenyl beta-D-glucosiduronate		chebi:83411		formula	C14H16NO8
chebi:20716				6-deoxoteasterone		(22R,23R)-5alpha-campestane-3beta,22,23-triol	6-deoxyteasterone	434.69480	C28H50O3	(22R,23R,24S)-5alpha-ergostane-3beta,22,23-triol	[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2	InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1	WPHVOXMMNSLJSF-GUOPQYDVSA-N	Campestan-3beta,22R,23R-triol		chebi:36836		pmid	14502988	9927639;	;kegg	C15799;	;formula	C28H50O3;	;lipid_maps_instance	LMST01030120;	;beilstein	7691532;	;metacyc	CPD-715;	;knapsack	C00007521;	;reaxys	7691532
chebi:89411				PC(18:3(9Z,12Z,15Z)/P-18:1(11Z))		GPCho(18:3n3/18:1n7)	PC(36:4)	InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15-18,21,23,36,39,43H,6-8,10,12-14,19-20,22,24-35,37-38,40-42H2,1-5H3/b11-9-,17-15-,18-16-,23-21-,39-36-	Lecithin	trimethyl[2-({2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato}oxy)ethyl]azanium	Phosphatidylcholine(36:4)	Phosphatidylcholine(18:3n3/18:1n7)	766.084	1-alpha-Linolenoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphocholine	GPCho(18:3w3/18:1w7)	C(C(COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)O/C=C\\CCCCCCCC/C=C\\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	PC(18:3n3/18:1n7)	C44H80NO7P	PC aa C36:4	Phosphatidylcholine(18:3w3/18:1w7)	Phosphatidylcholine(18:3/18:1)	PC(18:3w3/18:1w7)	PC(18:3/18:1)	GPCho(36:4)	GPCho(18:3/18:1)	FLBWPWFVTIYWQD-ZXWSQSGJSA-N	1-a-Linolenoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphocholine		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08227;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H80NO7P;	;pmid	24023812
chebi:59302				(S)-bromazine		2-[(S)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine	(S)-2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine	InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/t17-/m0/s1	C17H20BrNO	CN(C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1	(S)-beta-dimethylaminoethyl p-bromobenzhydryl ether	NUNIWXHYABYXKF-KRWDZBQOSA-N	334.25100	(S)-bromodiphenhydramine	(S)-beta-(p-bromobenzhydryloxy)ethyldimethylamine		chebi:59177		formula	C17H20BrNO
chebi:64553				tatiopterin(5-)		QZUKXTYVYRNLDR-VVSJFISNSA-I	997.78600	InChI=1S/C38H51N8O22P/c1-15(20-12-40-32-28(42-20)35(60)46-38(39)45-32)41-17-4-2-16(3-5-17)10-21(47)29(55)22(48)13-65-37-31(57)30(56)24(67-37)14-66-69(63,64)68-23(7-9-26(51)52)34(59)43-18(6-8-25(49)50)33(58)44-19(36(61)62)11-27(53)54/h2-5,12,15,18-19,21-24,29-31,37,41,47-48,55-57H,6-11,13-14H2,1H3,(H,43,59)(H,44,58)(H,49,50)(H,51,52)(H,53,54)(H,61,62)(H,63,64)(H3,39,40,45,46,60)/p-5/t15-,18+,19+,21+,22-,23+,24-,29+,30-,31-,37+/m1/s1	(2S)-2-{[(5S,8S)-1-[(2R,3S,4R,5S)-5-{[(2R,3S,4S)-5-(4-{[(1R)-1-(2-amino-4-oxo-4,8-dihydropteridin-6-yl)ethyl]amino}phenyl)-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxytetrahydrofuran-2-yl]-5,8-bis(2-carboxylatoethyl)-3,3-dioxido-6,9-dioxo-2,4-dioxa-7-aza-3lambda(5)-phosphanonan-9-yl]amino}succinate	C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)c1c[nH]c2nc(N)nc(=O)c2n1	C38H46N8O22P		chebi:35754		pmid	1910453	2624671;	;formula	C38H46N8O22P
chebi:133805				rubrofusarin B		InChI=1S/C16H14O5/c1-8-4-11(17)15-13(21-8)6-9-5-10(19-2)7-12(20-3)14(9)16(15)18/h4-7,18H,1-3H3	O1C=2C(=C(O)C=3C(C2)=CC(OC)=CC3OC)C(=O)C=C1C	HFPQKJMLIONCGP-UHFFFAOYSA-N	TMD-256a2	5-hydroxy-6,8-dimethoxy-2-methyl-4H-benzo[g]chromen-4-one	C16H14O5	286.280	rubrofusarin monomethyl ether	TMD 256a2	heminigerone	5-hydroxy-6,8-dimethoxy-2-methyl-4H-naphtho(2,3-b)pyran-4-one		chebi:35618		cas	17276-15-2;	;chemspider	154084;	;pmid	14705877	1968438	18205129	15556711	25809933	16038560	26610038	22377027	24708541	10869195	20506081;	;formula	C16H14O5;	;reaxys	1293594
chebi:112108				N-[(4S,7R,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C22H35N3O7S/c1-7-33(28,29)23-17-8-9-19-18(10-17)22(27)24(4)12-20(31-6)15(2)11-25(16(3)13-32-19)21(26)14-30-5/h8-10,15-16,20,23H,7,11-14H2,1-6H3/t15-,16+,20-/m1/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)COC)C	KQGPOQXVBLOFLH-GQIGUUNPSA-N	485.596	C22H35N3O7S		chebi:24995		lincs	LSM-23520;	;formula	C22H35N3O7S
chebi:133828				tensyuic acid F		C(CCCC(C(=C)C(O)=O)C(O)=O)(OCC)=O	C11H16O6	244.242	InChI=1S/C11H16O6/c1-3-17-9(12)6-4-5-8(11(15)16)7(2)10(13)14/h8H,2-6H2,1H3,(H,13,14)(H,15,16)	DFYGVGBRRIMUSH-UHFFFAOYSA-N				formula	C11H16O6
chebi:93352				6-phenyl-N-[(3-phenylphenyl)methyl]-3-(2-pyridinyl)-1,2,4-triazin-5-amine		415.490	MWRDNBONCUGSBY-UHFFFAOYSA-N	InChI=1S/C27H21N5/c1-3-11-21(12-4-1)23-15-9-10-20(18-23)19-29-27-25(22-13-5-2-6-14-22)31-32-26(30-27)24-16-7-8-17-28-24/h1-18H,19H2,(H,29,30,32)	C1=CC=C(C=C1)C2=CC(=CC=C2)CNC3=C(N=NC(=N3)C4=CC=CC=N4)C5=CC=CC=C5	C27H21N5				lincs	LSM-3725;	;formula	C27H21N5
chebi:15894		chebi:1285	chebi:19787	chebi:11486		(2-trans,6-trans)-farnesal		(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienal	(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal	trans,trans-Farnesal	(2E,6E)-farnesal	trans-farnesal	2-trans,6-trans-Farnesal	(2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trienal	C15H24O	220.35046	E,E-farnesal	InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+	[H]C(=O)\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	trans,trans-2,6-farnesal	(E,E)-3,7,11-trimethyl-2,6,10-dodecatrienal	Farnesal	YHRUHBBTQZKMEX-YFVJMOTDSA-N		chebi:24012		beilstein	1723428;	;cas	502-67-0;	;kegg	C03461;	;formula	C15H24O
chebi:32814		chebi:21687	chebi:12593		N-carbamoyl-L-aspartate(2-)		N-carbamoyl-L-aspartate dianion	InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/p-2/t2-/m0/s1	HLKXYZVTANABHZ-REOHCLBHSA-L	L-ureidosuccinate	174.11150	C5H6N2O5	N-carbamoyl-L-aspartate	NC(=O)N[C@@H](CC([O-])=O)C([O-])=O		chebi:58865		pmid	21045288;	;hmdb	HMDB00828;	;reaxys	3671739;	;formula	C5H6N2O5;	;metacyc	CARBAMYUL-L-ASPARTATE
chebi:118210				N-[(2S,3R,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		C1C[C@H]([C@H](O[C@@H]1CCNS(=O)(=O)C2=CC=C(C=C2)F)CO)NC(=O)C3CCOCC3	444.519	C20H29FN2O6S	InChI=1S/C20H29FN2O6S/c21-15-1-4-17(5-2-15)30(26,27)22-10-7-16-3-6-18(19(13-24)29-16)23-20(25)14-8-11-28-12-9-14/h1-2,4-5,14,16,18-19,22,24H,3,6-13H2,(H,23,25)/t16-,18+,19+/m0/s1	RRSRGJAXJRQFPD-QXAKKESOSA-N				lincs	LSM-29659;	;formula	C20H29FN2O6S
chebi:31630				Flutropium bromide		Flutropium bromide	C24H29FNO3.Br				cas	63516-07-4;	;kegg	D02417;	;formula	C24H29FNO3.Br
chebi:114592				N-(4-methoxyphenyl)-N-thiophen-2-ylsulfonyl-2-furancarboxamide		C16H13NO5S2	363.411	InChI=1S/C16H13NO5S2/c1-21-13-8-6-12(7-9-13)17(16(18)14-4-2-10-22-14)24(19,20)15-5-3-11-23-15/h2-11H,1H3	COC1=CC=C(C=C1)N(C(=O)C2=CC=CO2)S(=O)(=O)C3=CC=CS3	JZGXMDLRKYMDRH-UHFFFAOYSA-N				lincs	LSM-26054;	;formula	C16H13NO5S2
chebi:94942				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		594.701	ACSVFUACEODJDN-VJQVOXFUSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	InChI=1S/C35H38N4O5/c1-24-20-39(25(2)23-40)35(42)30-10-7-11-31(37-34(41)27-16-18-36-19-17-27)33(30)44-32(24)22-38(3)21-26-12-14-29(15-13-26)43-28-8-5-4-6-9-28/h4-19,24-25,32,40H,20-23H2,1-3H3,(H,37,41)/t24-,25-,32+/m1/s1	C35H38N4O5		chebi:35618		lincs	LSM-6161;	;formula	C35H38N4O5
chebi:103091				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3-oxanyl]-4-methoxybenzenesulfonamide		JXWMWOXWMMUZLT-AFESJLNVSA-N	InChI=1S/C27H36N2O6S/c1-34-22-7-10-24(11-8-22)36(32,33)28-25-12-9-23(35-26(25)19-30)18-27(31)29-15-13-21(14-16-29)17-20-5-3-2-4-6-20/h2-8,10-11,21,23,25-26,28,30H,9,12-19H2,1H3/t23-,25+,26+/m1/s1	COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	C27H36N2O6S	516.652				lincs	LSM-14436;	;formula	C27H36N2O6S
chebi:128208				1-[(8R,9R,10R)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone		452.386	C1CCN2[C@@H](CN(C1)C(=O)CN3CCOCC3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)Br	KXKKPFBBPZKNMX-IRFCIJBXSA-N	C21H30BrN3O3	InChI=1S/C21H30BrN3O3/c22-17-5-3-16(4-6-17)21-18-13-24(7-1-2-8-25(18)19(21)15-26)20(27)14-23-9-11-28-12-10-23/h3-6,18-19,21,26H,1-2,7-15H2/t18-,19-,21+/m0/s1				lincs	LSM-39763;	;formula	C21H30BrN3O3
chebi:16820		chebi:7250	chebi:12489	chebi:21679		N-benzoyl-D-arginine		InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1	N-benzoyl-D-arginine	C(N)(NCCC[C@H](C(=O)O)NC(C=1C=CC=CC1)=O)=N	RSYYQCDERUOEFI-SNVBAGLBSA-N	N-Benzoyl-D-arginine	278.308	N(alpha)-benzoyl-D-arginine	C13H18N4O3		chebi:22702		kegg	C03001;	;formula	C13H18N4O3
chebi:127234				N'-(2-aminophenyl)-N-[(3R,9S,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide		OCKJGHCECNQZJG-HYZIGPPZSA-N	814.433	C41H56ClN5O8S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl	InChI=1S/C41H56ClN5O8S/c1-28-25-47(29(2)27-48)41(51)34-24-32(44-39(49)15-6-5-7-16-40(50)45-36-14-9-8-13-35(36)43)19-22-37(34)55-30(3)12-10-11-23-54-38(28)26-46(4)56(52,53)33-20-17-31(42)18-21-33/h8-9,13-14,17-22,24,28-30,38,48H,5-7,10-12,15-16,23,25-27,43H2,1-4H3,(H,44,49)(H,45,50)/t28-,29+,30+,38+/m0/s1		chebi:24995		lincs	LSM-38794;	;formula	C41H56ClN5O8S
chebi:35745				pentetate(5-)		2,2',2'',2''',2''''-(ethane-1,2-diylnitrilo)pentaacetate	diethylenetriaminepentaacetate	C14H18N3O10	N,N,N',N'',N''-diethylenetriaminepentaacetate	N,N-bis(2-(bis(carboxymethyl)amino)ethyl)glycine ion(5-)	dtpa	dtpa(5-)	[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O	InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-5	QPCDCPDFJACHGM-UHFFFAOYSA-I	388.30694		chebi:35755		cas	14047-41-7;	;beilstein	3759285;	;gmelin	271646;	;formula	C14H18N3O10
chebi:126104				[(2R,3R)-6-ethylsulfonyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-phenylmethanone		InChI=1S/C21H24N2O4S/c1-2-28(26,27)22-14-21(15-22)19(16-9-5-3-6-10-16)18(13-24)23(21)20(25)17-11-7-4-8-12-17/h3-12,18-19,24H,2,13-15H2,1H3/t18-,19+/m0/s1	400.493	XQRCZCXNJSPEHI-RBUKOAKNSA-N	CCS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C3=CC=CC=C3)CO)C4=CC=CC=C4	C21H24N2O4S				lincs	LSM-37671;	;formula	C21H24N2O4S
chebi:34571				Benzyl parahydroxybenzoate		Benzyl parahydroxybenzoate	InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2	C14H12O3	228.244	Benzylparaben	MOZDKDIOPSPTBH-UHFFFAOYSA-N	Benzyl 4-hydroxybenzoate	C1=CC(=CC=C1C(=O)OCC2=CC=CC=C2)O		chebi:36054	chebi:90628		cas	94-18-8;	;kegg	D07518	C14393;	;formula	C14H12O3
chebi:74808				Ser-Gln		L-seryl-L-glutamine	SQ	233.22180	serylglutamine	UJTZHGHXJKIAOS-WHFBIAKZSA-N	InChI=1S/C8H15N3O5/c9-4(3-12)7(14)11-5(8(15)16)1-2-6(10)13/h4-5,12H,1-3,9H2,(H2,10,13)(H,11,14)(H,15,16)/t4-,5-/m0/s1	C8H15N3O5	L-Ser-L-Gln	Serinyl-Glutamine	N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(O)=O		chebi:46761		hmdb	HMDB29037;	;formula	C8H15N3O5
chebi:79120				icos#17		C26H35NO7	CSYZPSXDHSFGRE-JMPAYUSGSA-N	(2E)-11-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}undec-2-enoic acid	473.55860	C[C@@H]1O[C@@H](OCCCCCCCC\\C=C\\C(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12	11-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-undecenoic acid	InChI=1S/C26H35NO7/c1-18-23(34-25(31)20-17-27-21-13-10-9-12-19(20)21)16-22(28)26(33-18)32-15-11-7-5-3-2-4-6-8-14-24(29)30/h8-10,12-14,17-18,22-23,26-28H,2-7,11,15-16H2,1H3,(H,29,30)/b14-8+/t18-,22+,23+,26+/m0/s1		chebi:79020	chebi:79024		smid	icos%2317;	;cas	1355683-16-7;	;pmid	22239548;	;formula	C26H35NO7;	;reaxys	22233483
chebi:70274				20S,24S-dihydroxydammer-25-en-3-one		(24S)-20,24-dihydroxydammar-25-en-3-one	CC(=C)[C@@H](O)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C	WLFYAHQFDJKVSZ-QCIZWGLLSA-N	InChI=1S/C30H50O3/c1-19(2)22(31)12-18-30(8,33)21-11-16-28(6)20(21)9-10-24-27(5)15-14-25(32)26(3,4)23(27)13-17-29(24,28)7/h20-24,31,33H,1,9-18H2,2-8H3/t20-,21+,22+,23+,24-,27+,28-,29-,30+/m1/s1	458.71620	C30H50O3		chebi:36130		reaxys	5773619;	;formula	C30H50O3;	;pmid	21087017
chebi:124192				1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C26H33F3N4O6S	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	586.626	ULBVSTNRUTTXDI-HKARXFIJSA-N	InChI=1S/C26H33F3N4O6S/c1-16-13-33(17(2)15-34)24(35)12-18-11-21(31-40(4,37)38)9-10-22(18)39-23(16)14-32(3)25(36)30-20-7-5-19(6-8-20)26(27,28)29/h5-11,16-17,23,31,34H,12-15H2,1-4H3,(H,30,36)/t16-,17-,23+/m0/s1		chebi:35358		lincs	LSM-35634;	;formula	C26H33F3N4O6S
chebi:64253				3-demethylubiquinol-6		2-hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol	578.86470	3-demethylubiquinol-6	2-hexaprenyl-3-methyl-5-hydroxy-6-methoxyhydroquinone	C38H58O4	COc1c(O)c(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O	5-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-3-methoxy-6-methylbenzene-1,2,4-triol	InChI=1S/C38H58O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,39-41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+	ZQXNZNKHQXLVCV-HGJBZHBGSA-N				metacyc	2-HEXAPRENYL-3-METHYL-5-HYDROXY-6-METHOX;	;formula	C38H58O4
chebi:43690				N-(4-\{1-[4-(4-acetylpiperazin-1-yl)-trans-cyclohexyl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl\}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide		InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-	C34H39N9O3	N-(4-{1-[4-(4-acetylpiperazin-1-yl)-trans-cyclohexyl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide	621.73232	N-(4-{1-[trans-4-(4-acetylpiperazin-1-yl)cyclohexyl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide	[H]N([H])c1nc([H])nc2n(nc(-c3c([H])c([H])c(N([H])C(=O)c4c([H])c5c([H])c([H])c([H])c([H])c5n4C([H])([H])[H])c(OC([H])([H])[H])c3[H])c12)[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(N2C([H])([H])C([H])([H])N(C(=O)C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H]	ZMNWFTYYYCSSTF-SOAUALDESA-N		chebi:46921		pdbechem	L2G;	;formula	C34H39N9O3
chebi:96962				(8S,9R)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C23H35N5O4	445.556	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)O)[C@H](C)CO	QPXXSBPXMIWUTR-SVMVAKDDSA-N	InChI=1S/C23H35N5O4/c1-17-12-27(18(2)15-29)23(31)5-4-10-28-20(11-24-25-28)16-32-22(17)14-26(3)13-19-6-8-21(30)9-7-19/h6-9,11,17-18,22,29-30H,4-5,10,12-16H2,1-3H3/t17-,18+,22-/m0/s1		chebi:24995		lincs	LSM-8341;	;formula	C23H35N5O4
chebi:129304				LSM-40855		CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2CO)C(=O)C)CN(C)C(=O)NC3CCCC3	399.527	HQXBDHRGIAAEDE-BDTNDASRSA-N	C23H33N3O3	InChI=1S/C23H33N3O3/c1-4-7-17-10-12-18(13-11-17)22-20(26(16(2)28)21(22)15-27)14-25(3)23(29)24-19-8-5-6-9-19/h4,7,10-13,19-22,27H,5-6,8-9,14-15H2,1-3H3,(H,24,29)/t20-,21+,22-/m0/s1				lincs	LSM-40855;	;formula	C23H33N3O3
chebi:95264				1-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	ORCUQVZUTYUDHO-ASHZAFPQSA-N	585.522	InChI=1S/C30H34Cl2N4O4/c1-19-15-36(20(2)18-37)29(38)23-10-7-11-26(34-30(39)33-22-8-5-4-6-9-22)28(23)40-27(19)17-35(3)16-21-12-13-24(31)25(32)14-21/h4-14,19-20,27,37H,15-18H2,1-3H3,(H2,33,34,39)/t19-,20+,27+/m0/s1	C30H34Cl2N4O4				lincs	LSM-6595;	;formula	C30H34Cl2N4O4
chebi:129331				LSM-40882		C25H29N3O3	419.517	ZXHLHOGBZBVYND-AOHZBQACSA-N	InChI=1S/C25H29N3O3/c1-17(2)26-25(31)27-14-21-24(22(16-29)28(21)23(30)15-27)20-12-10-19(11-13-20)9-8-18-6-4-3-5-7-18/h3-13,17,21-22,24,29H,14-16H2,1-2H3,(H,26,31)/t21-,22+,24-/m1/s1	CC(C)NC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C=CC4=CC=CC=C4				lincs	LSM-40882;	;formula	C25H29N3O3
chebi:122522				N-[(4R,7S,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		511.586	C28H34FN3O5	UYGLFTDABBDOCR-YYULODDRSA-N	InChI=1S/C28H34FN3O5/c1-17-14-32(28(35)21-7-5-6-8-23(21)29)18(2)16-37-24-12-11-20(30-26(33)19-9-10-19)13-22(24)27(34)31(3)15-25(17)36-4/h5-8,11-13,17-19,25H,9-10,14-16H2,1-4H3,(H,30,33)/t17-,18+,25+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4F		chebi:24995		lincs	LSM-33965;	;formula	C28H34FN3O5
chebi:81284				Fortimicin B		348.43840	C15H32N4O5	InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/t6-,7+,8-,9-,10-,11-,12+,13+,14+,15+/m0/s1	WFMQYKIRAVMXSU-LCVFDZPESA-N	CN[C@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2N)[C@H](C)N)[C@@H](N)[C@H](O)[C@@H]1OC				cas	54783-95-8;	;kegg	C17709;	;formula	C15H32N4O5
chebi:89529				PC(18:3(6Z,9Z,12Z)/22:0)		PC aa C40:3	GPCho(18:3n6/22:0)	Lecithin	URWUZTOLBMHCQL-WREMRUDSSA-N	GPCho(18:3/22:0)	C48H90NO8P	PC(18:3n6/22:0)	PC(18:3/22:0)	InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h15,17,21,26,30,32,46H,6-14,16,18-20,22-25,27-29,31,33-45H2,1-5H3/b17-15-,26-21-,32-30-/t46-/m1/s1	GPCho(18:3w6/22:0)	Phosphatidylcholine(18:3/22:0)	PC(18:3w6/22:0)	Phosphatidylcholine(18:3n6/22:0)	1-g-Linolenoyl-2-behenoyl-sn-glycero-3-phosphocholine	PC(40:3)	Phosphatidylcholine(40:3)	(2-{[(2R)-2-(docosanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(40:3)	840.206	Phosphatidylcholine(18:3w6/22:0)	1-gamma-Linolenoyl-2-behenoyl-sn-glycero-3-phosphocholine	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08183;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C48H90NO8P;	;pmid	24023812
chebi:88203				Congo corinth (acid form)		Direct red 10 free acid	TZCACGMZCLGYSG-VHJMTFITSA-N	3-({4'-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl][1,1'-biphenyl]-4-yl}diazenyl)-4-hydroxynaphthalene-1-sulfonic acid	Direct red 10 (acid form)	Congo corinth free acid	653.688	InChI=1S/C32H23N5O7S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)36-34-21-13-9-19(10-14-21)20-11-15-22(16-12-20)35-37-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)38/h1-18,38H,33H2,(H,39,40,41)(H,42,43,44)/b36-34+,37-35+	C12=C(C(=CC(=C1N)/N=N/C3=CC=C(C=C3)C4=CC=C(C=C4)/N=N/C5=CC(=C6C(=C5O)C=CC=C6)S(O)(=O)=O)S(O)(=O)=O)C=CC=C2	C32H23N5O7S2		chebi:38210		formula	C32H23N5O7S2
chebi:85684				diacylglycerol 31:1		diacylglycerol (31:1)	DG 31:1	[*]OCC(CO[*])O[*]	C34H64O5	552.870		chebi:18035		formula	C34H64O5
chebi:69682				7-Methoxydichamanetin		InChI=1S/C30H26O6/c1-35-29-21(15-19-11-5-7-13-23(19)31)28(34)27-25(33)17-26(18-9-3-2-4-10-18)36-30(27)22(29)16-20-12-6-8-14-24(20)32/h2-14,26,31-32,34H,15-17H2,1H3/t26-/m0/s1	HUNWUDHAPSHKOD-SANMLTNESA-N	COc1c(Cc2ccccc2O)c(O)c2C(=O)C[C@H](Oc2c1Cc1ccccc1O)c1ccccc1	C30H26O6	(2S)-5-Hydroxy-6,8-bis(2-hydroxybenzyl)-7-methoxy-2-phenyl-2,3-dihydro-4H-chromen-4-one	482.52380				pmid	21973101;	;formula	C30H26O6
chebi:69160				pouoside I		[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CCC(=C)[C@@H](CC\\C(C)=C\\C[C@@H](OC(C)=O)\\C=C(/C)[C@H](C[C@@H]2C(C)=CCC(=O)C2(C)C)OC(C)=O)C1(C)C	UPGALFIEDBZQHJ-UTLPFFNFSA-N	718.91370	C40H62O11	InChI=1S/C40H62O11/c1-22(12-16-29-23(2)14-18-34(40(29,9)10)51-38-37(47)36(46)35(45)32(21-41)50-38)11-15-28(48-26(5)42)19-25(4)31(49-27(6)43)20-30-24(3)13-17-33(44)39(30,7)8/h11,13,19,28-32,34-38,41,45-47H,2,12,14-18,20-21H2,1,3-10H3/b22-11+,25-19+/t28-,29-,30-,31+,32-,34+,35+,36+,37-,38+/m1/s1				pmid	22148280;	;formula	C40H62O11
chebi:97504				N-[(2S,4aS,12aR)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide		CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NC5=CC(=CC=C5)OC	C29H35N3O7	VRPVHEJOGHTQDQ-GVUKDKGQSA-N	537.605	InChI=1S/C29H35N3O7/c1-32-24-8-7-22(16-27(33)30-19-4-3-5-21(14-19)36-2)39-26(24)17-38-25-9-6-20(15-23(25)29(32)35)31-28(34)18-10-12-37-13-11-18/h3-6,9,14-15,18,22,24,26H,7-8,10-13,16-17H2,1-2H3,(H,30,33)(H,31,34)/t22-,24-,26-/m0/s1		chebi:13248		lincs	LSM-8883;	;formula	C29H35N3O7
chebi:102150				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2,2,2-trifluoroethylsulfonyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C20H30F3N3O7S2/c1-13-9-26(35(30,31)12-20(21,22)23)14(2)11-33-17-8-15(24-34(5,28)29)6-7-16(17)19(27)25(3)10-18(13)32-4/h6-8,13-14,18,24H,9-12H2,1-5H3/t13-,14-,18-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)CC(F)(F)F	VQJJHIQYBNZNQX-HBUWYVDXSA-N	C20H30F3N3O7S2	545.596		chebi:24995		lincs	LSM-13509;	;formula	C20H30F3N3O7S2
chebi:31014				lignocerate		n-tetracosanoate	tetracosanoate	Tetracosanoat	QZZGJDVWLFXDLK-UHFFFAOYSA-M	tetracosoate	InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)/p-1	tetracosanate	Lignocerat	tetraeicosanoate	C24H47O2	CCCCCCCCCCCCCCCCCCCCCCCC([O-])=O	lignocerate	CH3-[CH2]22-COO(-)	367.62880		chebi:58954	chebi:58950	chebi:78128		gmelin	373325;	;formula	C24H47O2;	;metacyc	TETRACOSANOATE
chebi:58272				3-phosphonato-D-glycerate(3-)		3-phosphonato-D-glycerate	3-phosphonato-D-glycerate trianion	InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1	3-phospho-D-glycerate	OSJPPGNTCRNQQC-UWTATZPHSA-K	183.03340	O[C@H](COP([O-])([O-])=O)C([O-])=O	C3H4O7P	(2R)-2-hydroxy-3-(phosphonatooxy)propanoate		chebi:36059		metacyc	G3P;	;formula	C3H4O7P
chebi:38384				all-trans-octadeca-9,11,13-trienoic acid		9-trans,11-trans,13-trans-octadecatrienoic acid	t9,t11,t13-conjugated linolenic acid	278.42960	CCCC\\C=C\\C=C\\C=C\\CCCCCCCC(O)=O	C18H30O2	t9,t11,t13-linolenic acid	(9E,11E,13E)-octadeca-9,11,13-trienoic acid	(E,E,E)-9,11,13-octadecatrienoic acid	9t,11t,13t-linolenic acid	beta-eleostearic acid	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9+	(E,E,E)-octadeca-9,11,13-trienoic acid	9trans,11trans,13trans-octadecatrienoic acid	9t,11t,13t-conjugated linolenic acid	CUXYLFPMQMFGPL-SUTYWZMXSA-N	t9,t11,t13-CLN	9t,11t,13t-CLnA	9t,11t,13t-CLN	octadeca-9t,11t,13t-trienoic acid	(9E,11E,13E)-9,11,13-octadecatrienoic acid	C18:3, n-5,7,9 all-trans	t9,t11,t13-CLnA	Octadeca-9t,11t,13t-triensaeure		chebi:38382		cas	544-73-0;	;reaxys	1726552;	;pmid	16827117;	;formula	C18H30O2;	;lipid_maps_instance	LMFA01030148
chebi:62152				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-alpha-D-GalpNAc		alpha-L-Fucp-(1-2)-beta-D-Galp-(1-3)-alpha-D-GalpNAc	MGSDFCKWGHNUSM-AKRVIRTESA-N	Fuca1-2Galb1-3GalNAca	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-alpha-D-galactopyranose	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc	529.48960	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosamine	C20H35NO15	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12-,13+,14-,15-,16+,17+,18-,19-,20-/m0/s1	Fucalpha1-2Galbeta1-3GalNAcalpha	alphaFuc(1-2)betaGal(1-3)alphaGalNAc	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose				pmid	1609521	19443021	25568069	17087964;	;formula	C20H35NO15
chebi:105701				5-amino-3-(2-methylphenyl)-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid ethyl ester		InChI=1S/C16H15N3O3S/c1-3-22-16(21)13-10-8-23-14(17)12(10)15(20)19(18-13)11-7-5-4-6-9(11)2/h4-8H,3,17H2,1-2H3	C16H15N3O3S	CCOC(=O)C1=NN(C(=O)C2=C(SC=C21)N)C3=CC=CC=C3C	SXGQRQVITZAZLR-UHFFFAOYSA-N	329.375				lincs	LSM-17063;	;formula	C16H15N3O3S
chebi:31527				dydrogesterone		312.44582	delta(6)-Retroprogesterone	Hydrogesterone	Isopregnenone	9beta,10alpha-pregna-4,6-diene-3,20-dione	didrogesterona	dydrogesterone	Retro-6-dehydroprogesterone	JGMOKGBVKVMRFX-HQZYFCCVSA-N	6-Dehydro-retro-progesterone	InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1	delta(sup 6)-Retroprogesterone	10alpha-Isopregnenone	[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C	dydrogesteronum	C21H28O2	Hydrogestrone		chebi:36885	chebi:47788	chebi:47909		wikipedia	Dydrogesterone;	;cas	152-62-5;	;kegg	D01217;	;formula	C21H28O2;	;beilstein	3121425;	;drugbank	DB00378
chebi:102507				2-[(2R,4aR,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1R)-1-phenylethyl]acetamide		YBRLGVDHYMUGPQ-QSOCRCLWSA-N	CCNC(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@@H](CC[C@@H](O3)CC(=O)N[C@H](C)C4=CC=CC=C4)N(C2=O)C	C27H34N4O5	InChI=1S/C27H34N4O5/c1-4-28-27(34)30-19-10-13-23-21(14-19)26(33)31(3)22-12-11-20(36-24(22)16-35-23)15-25(32)29-17(2)18-8-6-5-7-9-18/h5-10,13-14,17,20,22,24H,4,11-12,15-16H2,1-3H3,(H,29,32)(H2,28,30,34)/t17-,20-,22-,24+/m1/s1	494.584		chebi:35618		lincs	LSM-13856;	;formula	C27H34N4O5
chebi:89304				PI(22:4(7Z,10Z,13Z,16Z)/18:0)		PI(22:4w6/18:0)	InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,41,44-49,52-56H,3-10,12,14-16,18,20,23-24,26,28-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,22-21-,27-25-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	Phosphatidylinositol(22:4/18:0)	PI(22:4n6/18:0)	PIno(22:4/18:0)	PIno(40:4)	PIno(22:4n6/18:0)	PI(22:4/18:0)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O	915.183	PI(40:4)	[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	1-(7Z,10Z,13Z,16Z-Docosatetraenoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(22:4w6/18:0)	CRHVNDIIVMMHRQ-CJXRWIEJSA-N	Phosphatidylinositol(40:4)	Phosphatidylinositol(22:4n6/18:0)	C49H87O13P	1-Adrenoyl-2-stearoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(22:4w6/18:0)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09915;	;metacyc	Phosphatidylinositols;	;formula	C49H87O13P;	;pmid	20671299
chebi:82937				hydroxypioglitazone		OXVFDZYQLGRLCD-UHFFFAOYSA-N	CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1	5-(4-{2-[5-(1-hydroxyethyl)pyridin-2-yl]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione	372.43800	InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)	C19H20N2O4S		chebi:35618		pmid	25195022	15497670	23732843	21355444;	;formula	C19H20N2O4S;	;reaxys	7493230
chebi:37643				(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA		(25S)-THCA-CoA	MNYDLIUNNOCPHG-SEGQUPMDSA-N	InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1	[H][C@@](C)(CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	1200.17126	(25S)-3,7,12-trihydroxycoprostanoyl-CoA	(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA	C48H80N7O20P3S		chebi:15493		formula	C48H80N7O20P3S
chebi:79693				17beta-Hydroxy-4,17-dimethyl-4-azaandrost-5-en-3-one		C20H31NO2	317.46560	InChI=1S/C20H31NO2/c1-18-10-9-17(22)21(4)16(18)6-5-13-14(18)7-11-19(2)15(13)8-12-20(19,3)23/h6,13-15,23H,5,7-12H2,1-4H3/t13-,14+,15+,18-,19+,20+/m1/s1	PWVLZAWWMIOCEB-BAUWWDCUSA-N	CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3CC=C12		chebi:35789		kegg	C15175;	;formula	C20H31NO2
chebi:118577				N-[2-[(2R,5R,6S)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide		C1C[C@H]([C@H](O[C@H]1CCNC(=O)C2=NC=CN=C2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	C20H23F2N5O4	InChI=1S/C20H23F2N5O4/c21-12-1-3-14(22)16(9-12)27-20(30)26-15-4-2-13(31-18(15)11-28)5-6-25-19(29)17-10-23-7-8-24-17/h1,3,7-10,13,15,18,28H,2,4-6,11H2,(H,25,29)(H2,26,27,30)/t13-,15-,18-/m1/s1	435.425	AWOFXEOJWLHGJO-DDUZABMNSA-N				lincs	LSM-30026;	;formula	C20H23F2N5O4
chebi:38990				vamidothion		O,O-dimethyl S-(2-{[1-methyl-2-(methylamino)-2-oxoethyl]sulfanyl}ethyl) thiophosphate	CNC(=O)C(C)SCCSP(=O)(OC)OC	O,O-Dimethyl S-(2-(1-methylcarbamoylethylthio)ethyl) phosphorothioate	O,O-dimethyl S-(2-{[1-methyl-2-(methylamino)-2-oxoethyl]sulfanyl}ethyl) phosphorothioate	Vamidoate	Dimethyl S-(2-(1-methylcarbamoylethylthio)ethyl) phosphorothiolate	InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10)	C8H18NO4PS2	LESVOLZBIFDZGS-UHFFFAOYSA-N	287.33700				pesticides	vamidothion;	;kegg	C18666;	;formula	C8H18NO4PS2;	;cas	2275-23-2;	;beilstein	2651123;	;reaxys	2651123
chebi:118626				2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]-2-oxanyl]-N-(pyridin-4-ylmethyl)acetamide		C21H27N3O6S	449.522	XDZGUUVZSOVFIF-RLLQIKCJSA-N	COC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCC3=CC=NC=C3	InChI=1S/C21H27N3O6S/c1-29-16-3-2-4-18(11-16)31(27,28)24-19-6-5-17(30-20(19)14-25)12-21(26)23-13-15-7-9-22-10-8-15/h2-4,7-11,17,19-20,24-25H,5-6,12-14H2,1H3,(H,23,26)/t17-,19-,20+/m1/s1				lincs	LSM-30075;	;formula	C21H27N3O6S
chebi:129322				(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		InChI=1S/C27H33FN4O2/c1-30(2)15-7-8-20-11-13-21(14-12-20)26-24-18-31(16-5-6-17-32(24)25(26)19-33)27(34)29-23-10-4-3-9-22(23)28/h3-4,9-14,24-26,33H,5-6,15-19H2,1-2H3,(H,29,34)/t24-,25-,26-/m0/s1	464.576	C27H33FN4O2	UHSGINZYOHEQBA-GSDHBNRESA-N	CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4F				lincs	LSM-40873;	;formula	C27H33FN4O2
chebi:74383				phosphatidylinositol 46:1(1-)		C55H105O13P	PI 46:1	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	phosphatidylinositol(46:1)	1004.7292303	PI(46:1)		chebi:57880		formula	C55H105O13P
chebi:102926				N-(cyclohexylmethyl)-2-[(2R,3S,6R)-3-[[(3-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		C22H30FN3O4	InChI=1S/C22H30FN3O4/c23-16-7-4-8-17(11-16)25-22(29)26-19-10-9-18(30-20(19)14-27)12-21(28)24-13-15-5-2-1-3-6-15/h4,7-11,15,18-20,27H,1-3,5-6,12-14H2,(H,24,28)(H2,25,26,29)/t18-,19-,20-/m0/s1	419.491	C1CCC(CC1)CNC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC(=CC=C3)F	PGYGWAGYUXBZHY-UFYCRDLUSA-N				lincs	LSM-14272;	;formula	C22H30FN3O4
chebi:113072				3-(2-furanyl)-N-[[[4-(4-methylphenyl)-2-thiazolyl]amino]-sulfanylidenemethyl]-2-propenamide		C18H15N3O2S2	369.463	InChI=1S/C18H15N3O2S2/c1-12-4-6-13(7-5-12)15-11-25-18(19-15)21-17(24)20-16(22)9-8-14-3-2-10-23-14/h2-11H,1H3,(H2,19,20,21,22,24)	CC1=CC=C(C=C1)C2=CSC(=N2)NC(=S)NC(=O)C=CC3=CC=CO3	OOGGYCGJQCQIRD-UHFFFAOYSA-N				lincs	LSM-24482;	;formula	C18H15N3O2S2
chebi:116554				2-butenedioic acid bis[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] ester		InChI=1S/C22H20Cl2N2O8/c1-31-17-5-3-13(9-15(17)23)25-19(27)11-33-21(29)7-8-22(30)34-12-20(28)26-14-4-6-18(32-2)16(24)10-14/h3-10H,11-12H2,1-2H3,(H,25,27)(H,26,28)	C22H20Cl2N2O8	QYIBZXMTOIPDDS-UHFFFAOYSA-N	COC1=C(C=C(C=C1)NC(=O)COC(=O)C=CC(=O)OCC(=O)NC2=CC(=C(C=C2)OC)Cl)Cl	511.310		chebi:13248		lincs	LSM-28009;	;formula	C22H20Cl2N2O8
chebi:122164				4-methyl-1-piperazinecarbodithioic acid [2-[(2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-yl)amino]-2-oxoethyl] ester		InChI=1S/C24H27N5OS2/c1-17-22(18-8-4-3-5-9-18)23(26-20-11-7-6-10-19(20)25-17)27-21(30)16-32-24(31)29-14-12-28(2)13-15-29/h3-11,22H,12-16H2,1-2H3,(H,26,27,30)	C24H27N5OS2	465.637	VBGKZBXJQMLQMT-UHFFFAOYSA-N	CC1=NC2=CC=CC=C2N=C(C1C3=CC=CC=C3)NC(=O)CSC(=S)N4CCN(CC4)C				lincs	LSM-33607;	;formula	C24H27N5OS2
chebi:30585				silicide(1-)		Si	Si(-)	28.08550	InChI=1S/Si/q-1	[Si-]	Silicon anion	silicide(1-)	silicide(-I)	HJELPJZFDFLHEY-UHFFFAOYSA-N				cas	14337-02-1;	;formula	Si
chebi:6896				Metiamide		Metiamide	InChI=1S/C9H16N4S2/c1-7-8(13-6-12-7)5-15-4-3-11-9(14)10-2/h6H,3-5H2,1-2H3,(H,12,13)(H2,10,11,14)	244.383	FPBPLBWLMYGIQR-UHFFFAOYSA-N	C9H16N4S2	CNC(=S)NCCSCc1nc[nH]c1C				cas	34839-70-8;	;kegg	D05004	C07449;	;formula	C9H16N4S2
chebi:117054				4-amino-2,6-dimethyl-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-3-pyridazinone		CC1=CC=C(C=C1)C2=NNC(=C2)C3=C(C(=O)N(N=C3C)C)N	InChI=1S/C16H17N5O/c1-9-4-6-11(7-5-9)12-8-13(19-18-12)14-10(2)20-21(3)16(22)15(14)17/h4-8H,17H2,1-3H3,(H,18,19)	C16H17N5O	QBYGBWFAFPXSJS-UHFFFAOYSA-N	295.340				lincs	LSM-28501;	;formula	C16H17N5O
chebi:71259				selenodiglutathione(2-)		689.58000	selenodiglutathione	GSSeSG(2-)	InChI=1S/C20H32N6O12S2Se/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1	GJEZZQVPWMCGSB-BJDJZHNGSA-L	[NH3+][C@@H](CCC(=O)N[C@@H](CS[Se]SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)C(=O)NCC([O-])=O)C([O-])=O	C20H30N6O12S2Se		chebi:29067		pmid	10365249	235962	1569062	8033315	7614692	7476355	384997;	;formula	C20H30N6O12S2Se;	;metacyc	CPD-13908
chebi:91485				acetic acid [(1R,4bR,5R,10aR,12aR)-1-(3-furanyl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,9,10,10b,11,12-octahydro-1H-naphtho[2,1-f][2]benzopyran-5-yl] ester		C28H36O6	468.583	InChI=1S/C28H36O6/c1-16(29)33-22-13-19-25(2,3)21(30)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)14-23(31)34-24(27)17-9-12-32-15-17/h9,12,14-15,18-19,22,24H,7-8,10-11,13H2,1-6H3/t18?,19?,22-,24+,26-,27-,28-/m1/s1	CC(=O)O[C@@H]1CC2[C@](CCC(=O)C2(C)C)(C3[C@@]1(C4=CC(=O)O[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C	QDBAUJQKYJXHPB-OMRKLITNSA-N				lincs	LSM-1253;	;formula	C28H36O6
chebi:111475				N-(2-aminophenyl)-4-[[[(2S,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		InChI=1S/C32H41N5O4/c1-21-17-37(22(2)20-38)32(40)26-16-25(35(3)4)14-15-29(26)41-30(21)19-36(5)18-23-10-12-24(13-11-23)31(39)34-28-9-7-6-8-27(28)33/h6-16,21-22,30,38H,17-20,33H2,1-5H3,(H,34,39)/t21-,22+,30-/m1/s1	559.700	C32H41N5O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@@H](C)CO	QVMJLFZOFFUGMH-VDZJOXJSSA-N		chebi:22702		lincs	LSM-22931;	;formula	C32H41N5O4
chebi:127588				LSM-39145		C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)C=CC4=CC=CC=C4)[C@@H](C)CO	LBJGAAXAEUJMCP-IZVMNLJQSA-N	C31H33F3N4O4	InChI=1S/C31H33F3N4O4/c1-20-17-38(21(2)19-39)29(40)26-15-23(10-9-22-7-5-4-6-8-22)16-35-28(26)42-27(20)18-37(3)30(41)36-25-13-11-24(12-14-25)31(32,33)34/h4-16,20-21,27,39H,17-19H2,1-3H3,(H,36,41)/t20-,21-,27-/m0/s1	582.614				lincs	LSM-39145;	;formula	C31H33F3N4O4
chebi:106882				4-chloro-N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		596.180	C29H42ClN3O6S	InChI=1S/C29H42ClN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21-,22+,28-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C	GOBHPVUGCFRQAG-WENLUUPESA-N		chebi:24995		lincs	LSM-18237;	;formula	C29H42ClN3O6S
chebi:91372				2-(4-morpholinyl)-6-(1-thianthrenyl)-4-pyranone		C21H17NO3S2	XRKYMMUGXMWDAO-UHFFFAOYSA-N	InChI=1S/C21H17NO3S2/c23-14-12-16(25-20(13-14)22-8-10-24-11-9-22)15-4-3-7-19-21(15)27-18-6-2-1-5-17(18)26-19/h1-7,12-13H,8-11H2	C1COCCN1C2=CC(=O)C=C(O2)C3=C4C(=CC=C3)SC5=CC=CC=C5S4	395.498		chebi:64511		lincs	LSM-1074;	;formula	C21H17NO3S2
chebi:79312				18-hydroxyoleic acid		omega-hydroxyoleic acid	InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)/b2-1-	(9Z)-18-hydroxyoctadecenoic acid	18-Hydroxy-9-octadecenoic acid	19-HOME(9Z)	C18H34O3	omega-hydroxy-(9Z)-octadecenoic acid	(9Z)-18-hydroxyoctadec-9-enoic acid	OCCCCCCCC\\C=C/CCCCCCCC(O)=O	298.46080	18-hydroxy-9Z-octadecenoic acid	LQUHZVLTTWMBTO-UPHRSURJSA-N		chebi:15904	chebi:59202	chebi:10615	chebi:131869		kegg	C19616;	;formula	C18H34O3;	;lipid_maps_instance	LMFA02000181;	;metacyc	18-HYDROXYOLEATE;	;reaxys	1712247;	;knapsack	C00007439;	;pmid	23205954	24673591	4356240
chebi:37467				(3S,4S)-3,4-dihydrophenanthrene-3,4-diol		FOTICWSJABVKPW-GXTWGEPZSA-N	(3S,4S)-3,4-dihydrophenanthrene-3,4-diol	C14H12O2	InChI=1S/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14+/m0/s1	O[C@H]1C=Cc2ccc3ccccc3c2[C@@H]1O	212.24388		chebi:27051		beilstein	5264942;	;formula	C14H12O2
chebi:88948				LysoPC(24:1(15Z))		1-Nervonoyl-glycero-3-phosphocholine	InChI=1S/C32H64NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(35)38-29-31(34)30-40-41(36,37)39-28-27-33(2,3)4/h12-13,31,34H,5-11,14-30H2,1-4H3/b13-12-/t31-/m1/s1	Lysophosphatidylcholine(24:1w9/0:0)	LyPC(24:1/0:0)	Lysophosphatidylcholine(24:1/0:0)	LPC(24:1n9/0:0)	C32H64NO7P	Lysophosphatidylcholine(24:1n9/0:0)	LysoPC(24:1)	LysoPC(24:1/0:0)	LysoPC(24:1w9/0:0)	LyPC(24:1n9/0:0)	LysoPC(24:1n9/0:0)	C([C@](COC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O)([H])O)OP([O-])(=O)OCC[N+](C)(C)C	(2-{[(2R)-2-hydroxy-3-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	LyPC(24:1w9/0:0)	LPC(24:1w9/0:0)	LPC(24:1/0:0)	LPC(24:1)	LyPC(24:1)	GDXMCRNTFPQYOQ-RPUPUBLZSA-N	Lysophosphatidylcholine(24:1)	605.828		chebi:60479		wikipedia	Lecithin;	;hmdb	HMDB10406;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C32H64NO7P;	;pmid	18953024
chebi:102173				LSM-13531		593.711	InChI=1S/C32H36FN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(25-13-7-9-15-27(25)35(31)4)24-12-6-5-11-23(24)20-41-28(21)18-34(3)42(39,40)29-16-10-8-14-26(29)33/h5-16,21-22,28,37H,17-20H2,1-4H3/t21-,22+,28-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)C5=CC=CC=C5N2C)[C@@H](C)CO	PCQGWFREXHAZIT-RZIGYZOXSA-N	C32H36FN3O5S		chebi:46867		lincs	LSM-13531;	;formula	C32H36FN3O5S
chebi:105749				2-chloro-5-[5-[(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]-2-furanyl]benzoic acid ethyl ester		C21H15ClN2O5	WJDZZRSELRBXOP-UHFFFAOYSA-N	CCOC(=O)C1=C(C=CC(=C1)C2=CC=C(O2)C=C3C(=C(C(=O)NC3=O)C#N)C)Cl	410.808	InChI=1S/C21H15ClN2O5/c1-3-28-21(27)15-8-12(4-6-17(15)22)18-7-5-13(29-18)9-14-11(2)16(10-23)20(26)24-19(14)25/h4-9H,3H2,1-2H3,(H,24,25,26)		chebi:36054		lincs	LSM-17111;	;formula	C21H15ClN2O5
chebi:113050				(3-bromophenyl)-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone		452.140	OHNDUBYZFBHKOY-UHFFFAOYSA-N	InChI=1S/C18H16Br2N2O2/c1-2-16-11-18(24,13-6-8-14(19)9-7-13)22(21-16)17(23)12-4-3-5-15(20)10-12/h3-10,24H,2,11H2,1H3	CCC1=NN(C(C1)(C2=CC=C(C=C2)Br)O)C(=O)C3=CC(=CC=C3)Br	C18H16Br2N2O2				lincs	LSM-24460;	;formula	C18H16Br2N2O2
chebi:47669				1,3-selenazole-4-carboxamide adenine dinucleotide		SELENAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE	SKNBJMQZTZPCPF-QZTLEVGFSA-N	C19H25N7O14P2Se	InChI=1S/C19H25N7O14P2Se/c20-15-9-17(23-4-22-15)26(5-24-9)19-13(30)11(28)8(39-19)2-37-42(34,35)40-41(32,33)36-1-7-10(27)12(29)14(38-7)18-25-6(3-43-18)16(21)31/h3-5,7-8,10-14,19,27-30H,1-2H2,(H2,21,31)(H,32,33)(H,34,35)(H2,20,22,23)/t7-,8-,10-,11-,12-,13-,14-,19-/m1/s1	716.34810	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])O[P@@](=O)(O[H])O[P@@](=O)(O[H])OC([H])([H])[C@@]2([H])O[C@@]([H])(n3c([H])nc4c(nc([H])nc34)N([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@@]1([H])O[H])c1nc(c([H])[se]1)C(=O)N([H])[H]		chebi:29347		pdbechem	SAE;	;formula	C19H25N7O14P2Se
chebi:88185				N,N-dipropylformamide		InChI=1S/C7H15NO/c1-3-5-8(7-9)6-4-2/h7H,3-6H2,1-2H3	XFTIKWYXFSNCQF-UHFFFAOYSA-N	dipropylformamide	129.200	O=C(N(CCC)CCC)[H]	N,N-dipropylformamide	C7H15NO	N,N-Di-n-propylformamide		chebi:24079		cas	6282-00-4;	;beilstein	635928;	;reaxys	635928;	;formula	C7H15NO
chebi:84187				2-epi-5-epi-valiolone		OC[C@]1(O)CC(=O)[C@@H](O)[C@@H](O)[C@@H]1O	(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexanone	JCZFNXYQGNLHDQ-MVIOUDGNSA-N	2-epi-5-epi-valiolone	C7H12O6	192.16660	InChI=1S/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5-,6+,7-/m1/s1		chebi:36132		reaxys	21452824;	;metacyc	CPD-9663;	;formula	C7H12O6;	;pmid	17335096	12681481	10196166	18648803	23857509
chebi:122852				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		InChI=1S/C28H30N2O7S/c1-38(33,34)30-19-9-12-25-23(13-19)24-14-22(36-26(17-31)28(24)37-25)15-27(32)29-16-18-7-10-21(11-8-18)35-20-5-3-2-4-6-20/h2-13,22,24,26,28,30-31H,14-17H2,1H3,(H,29,32)/t22-,24-,26+,28+/m1/s1	C28H30N2O7S	538.614	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC5=CC=CC=C5	DXWDIHWCVARGHC-GJPOJPNFSA-N		chebi:35618		lincs	LSM-34295;	;formula	C28H30N2O7S
chebi:37025				D-2-aminoadipic acid		(2R)-2-aminohexanedioic acid	C6H11NO4	N[C@H](CCCC(O)=O)C(O)=O	OYIFNHCXNCRBQI-SCSAIBSYSA-N	161.15588	D-alpha-aminoadipic acid	InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m1/s1		chebi:37024		beilstein	1724347;	;cas	7620-28-2;	;reaxys	1724347;	;formula	C6H11NO4;	;pmid	22770225
chebi:63778				CMP-pseudaminic acid		cytidine 5'-[(5,7-diacetamido-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonyl) hydrogen phosphate]	C22H34N5O15P	InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/t8-,11-,12+,14-,15-,16+,17+,18-,19+,22+/m0/s1	[H][C@]1(O[C@](C[C@H](O)[C@@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@@H](NC(C)=O)[C@H](C)O	639.50360	XTZJKGIMUFZFBV-STPXTTIVSA-N				formula	C22H34N5O15P
chebi:27844		chebi:823	chebi:40469	chebi:19212		2',3'-cyclic AMP		adenosine cyclic 2',3'-(hydrogen phosphate)	C10H12N5O6P	InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1	KMYWVDDIPVNLME-KQYNXXCUSA-N	329.20614	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP(O)(=O)O[C@@H]12	2',3'-Cyclic AMP	(3aR,4R,6R,6aR)-4-(6-amino-9H-purin-9-yl)-6-(hydroxymethyl)tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-2-ol 2-oxide	adenosine 2',3'-(hydrogen phosphate)		chebi:19217		beilstein	55095;	;cas	634-01-5;	;pdbechem	ACK;	;kegg	C02353;	;formula	C10H12N5O6P
chebi:75246				rifaximin		C43H51N3O11	Xifaxsan	785.87850	Rifamycin L 105	(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-1,15-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)furo[2'',3'':7',8']naphtho[1',2':4,5]imidazo[1,2-a]pyridin-25-yl acetate	NZCRJKRKKOLAOJ-XRCRFVBUSA-N	Rifamycin L 105SV	Rifaxidin	rifaximine	rifaximina	InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1	rifaximinun	rifaximin	CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c1c(nc5cc(C)ccn15)c4c3C2=O		chebi:24995	chebi:26580	chebi:47622		wikipedia	Rifaximin;	;kegg	D02554;	;hmdb	HMDB15351;	;formula	C43H51N3O11;	;cas	80621-81-4;	;drugbank	DB01220;	;pmid	25214516	23556126	25641072	23314671	25835116	23216382	23183443	23653636	23340064	23445237	25932262	26028929	26043290	23526308	23798671	23092785	23274384	25339518	23389621	23843564	23565181	23877348	23740443	25586470	23095030	23640348	25867912	23273888	25565769	23303506	23589147	23275147	23922656;	;reaxys	7790802
chebi:83303				(2R,5R)-4-dodecyl-2,5-dimethylmorpholine		ZFZYQMQYEVIHMY-QZTJIDSGSA-N	InChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-18(3)20-16-17(19)2/h17-18H,4-16H2,1-3H3/t17-,18-/m1/s1	(2R,5R)-4-dodecyl-2,5-dimethylmorpholine	C18H37NO	283.49250	CCCCCCCCCCCCN1C[C@@H](C)OC[C@H]1C	(R,R)-4-dodecyl-2,5-dimethylmorpholine		chebi:83299		formula	C18H37NO
chebi:128099				(1R,5S)-N-(4-chlorophenyl)-7-[4-(4-cyanophenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide		InChI=1S/C25H21ClN4O/c26-20-9-11-21(12-10-20)29-25(31)30-22-14-28-15-23(30)24(22)19-7-5-18(6-8-19)17-3-1-16(13-27)2-4-17/h1-12,22-24,28H,14-15H2,(H,29,31)/t22-,23+,24?	C1[C@@H]2C([C@@H](N2C(=O)NC3=CC=C(C=C3)Cl)CN1)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N	428.914	CKRBDNNNORABPR-VSGJHWFKSA-N	C25H21ClN4O		chebi:18379		lincs	LSM-39655;	;formula	C25H21ClN4O
chebi:3720		chebi:221485	chebi:151790	chebi:657397	chebi:657741	chebi:143545		cisapride		465.94500	cisaprida	cis-4-amino-5-chloro-N-{1-[3-(p-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl}-o-anisamide	4-Amino-5-chloro-N-{1-[3-(4-fluoro-phenoxy)-propyl]-3-methoxy-piperidin-4-yl}-2-methoxy-benzamide	cisapridum	cis-4-amino-5-chloro-N-{1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl}-2-methoxybenzamide	cisapride	cis-4-amino-5-chloro-N-(1-(3-(p-fluorophenoxy)propyl)-3-methoxy-4-piperidyl)-o-anisamide	4-amino-5-chloro-N-(1-(3-(4-fluorophenoxy)propyl)-3-methoxypiperidin-4-yl)-2-methoxybenzamide	Cisapride	(+-)-cisapride	CO[C@H]1CN(CCCOc2ccc(F)cc2)CC[C@H]1NC(=O)c1cc(Cl)c(N)cc1OC	InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1	4-amino-5-chloro-N-{cis-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl}-2-methoxybenzamide	C23H29ClFN3O4	DCSUBABJRXZOMT-IRLDBZIGSA-N		chebi:35618	chebi:22702		lincs	LSM-2133;	;kegg	C06910	D00274;	;formula	465.94500	C23H29ClFN3O4;	;drugbank	DB00604;	;cas	81098-60-4;	;patent	EP76530	US4962115;	;pmid	19110341	19663444	12190308	10891117	2139471	1995885
chebi:21397				L-altrarate(1-)		hydrogen L-altrarate	[H+].O[C@@H]([C@@H](O)[C@@H](O)C([O-])=O)[C@@H](O)C([O-])=O	209.13086	InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-1/t1-,2+,3-,4-/m1/s1	L-talarate	DSLZVSRJTYRBFB-GJPGBQJBSA-M	C6H9O8		chebi:35389		pmid	17649980;	;formula	C6H9O8
chebi:107595				N-[4-[(3,4-dimethyl-5-isoxazolyl)sulfamoyl]phenyl]-3-methyl-5-oxo-6-thiazolo[3,2-a]pyrimidinecarboxamide		C19H17N5O5S2	AFAPWMRCFMPQBV-UHFFFAOYSA-N	459.502	CC1=CSC2=NC=C(C(=O)N12)C(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=C(C(=NO4)C)C	InChI=1S/C19H17N5O5S2/c1-10-9-30-19-20-8-15(18(26)24(10)19)16(25)21-13-4-6-14(7-5-13)31(27,28)23-17-11(2)12(3)22-29-17/h4-9,23H,1-3H3,(H,21,25)				lincs	LSM-18951;	;formula	C19H17N5O5S2
chebi:51025				methixene hydrochloride		C20H23NS.HCl.H2O	1-Methyl-3-(thioxanthen-9-ylmethyl)piperidine hydrochloride monohydrate	Methixene hydrochloride hydrate	[H+].O.[Cl-].CN1CCCC(CC2c3ccccc3Sc3ccccc23)C1	C20H26ClNOS	RAOHHYUBMJLHNC-UHFFFAOYSA-N	InChI=1S/C20H23NS.ClH.H2O/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20;;/h2-5,8-11,15,18H,6-7,12-14H2,1H3;1H;1H2	1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine hydrochloride monohydrate	Methixene HCl	363.94528				cas	7081-40-5;	;drugbank	DB00340;	;kegg	D01871;	;formula	C20H23NS.HCl.H2O	C20H26ClNOS
chebi:100762				N-[(4R,7R,8R)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C27H35F2N3O5	519.582	ZVOSTPFCAQQCID-GAKIBJFNSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=C(C=CC(=C3)F)F	InChI=1S/C27H35F2N3O5/c1-17-12-32(13-19-10-20(28)6-8-23(19)29)18(2)15-37-24-9-7-21(30-26(33)16-35-4)11-22(24)27(34)31(3)14-25(17)36-5/h6-11,17-18,25H,12-16H2,1-5H3,(H,30,33)/t17-,18-,25+/m1/s1		chebi:24995		lincs	LSM-12136;	;formula	C27H35F2N3O5
chebi:91125				beta-D-GlcA-(1->3)-alpha-D-Xyl-(1->3)-beta-D-GlcA		KNMXYLIPJWSRAE-LMPZGDCASA-N	beta-D-GlcpA-(1->3)-alpha-D-Xylp-(1->3)-beta-D-GlcpA	[C@H]1([C@@H]([C@H]([C@@H](CO1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)C(O)=O)O)O	beta-D-glucuronosyl-(1->3)-alpha-D-xylosyl-(1->3)-beta-D-glucuronic acid	502.379	GlcA-Xyl-GlcA	InChI=1S/C17H26O17/c18-2-1-30-16(33-10-6(22)12(14(27)28)31-15(29)7(10)23)8(24)9(2)32-17-5(21)3(19)4(20)11(34-17)13(25)26/h2-12,15-24,29H,1H2,(H,25,26)(H,27,28)/t2-,3+,4+,5-,6+,7-,8-,9+,10+,11+,12+,15-,16-,17-/m1/s1	C17H26O17	beta-D-glucopyranuronosyl-(1->3)-alpha-D-xylopyranosyl-(1->3)-beta-D-glucopyranuronic acid		chebi:33720		formula	C17H26O17
chebi:102731				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C22H34F3N3O5S	509.585	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C	InChI=1S/C22H34F3N3O5S/c1-6-34(30,31)26-17-7-8-19-18(11-17)21(29)27(4)13-20(32-5)15(2)12-28(16(3)14-33-19)10-9-22(23,24)25/h7-8,11,15-16,20,26H,6,9-10,12-14H2,1-5H3/t15-,16+,20+/m0/s1	QTXSGNVPDCTZEW-RZQQEMMASA-N		chebi:24995		lincs	LSM-14077;	;formula	C22H34F3N3O5S
chebi:88729				PC(22:1(13Z)/20:3(8Z,11Z,14Z))		866.243	Lecithin	(2-{[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(22:1w9/20:3w6)	PC aa C42:4	1-Erucoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphocholine	GPCho(22:1/20:3)	PC(22:1n9/20:3n6)	Phosphatidylcholine(42:4)	GPCho(42:4)	C50H92NO8P	JPJFWRWQZROHJW-RSPSYKHISA-N	InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,29,31,48H,6-14,16,18-19,24-28,30,32-47H2,1-5H3/b17-15-,22-20-,23-21-,31-29-/t48-/m1/s1	Phosphatidylcholine(22:1/20:3)	GPCho(22:1w9/20:3w6)	GPCho(22:1n9/20:3n6)	C([C@@](COC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(42:4)	PC(22:1/20:3)	Phosphatidylcholine(22:1n9/20:3n6)	Phosphatidylcholine(22:1w9/20:3w6)	1-Erucoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphocholine		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08573;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H92NO8P;	;pmid	24023812
chebi:116687				N-(2-methoxyethyl)-4-oxo-3-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide		InChI=1S/C19H24N4O4S/c1-27-11-7-20-17(25)13-5-6-14-15(12-13)21-19(28)23(18(14)26)10-3-9-22-8-2-4-16(22)24/h5-6,12H,2-4,7-11H2,1H3,(H,20,25)(H,21,28)	C19H24N4O4S	COCCNC(=O)C1=CC2=C(C=C1)C(=O)N(C(=S)N2)CCCN3CCCC3=O	ZZOOBZYFZJNQAB-UHFFFAOYSA-N	404.485				lincs	LSM-28142;	;formula	C19H24N4O4S
chebi:103562				3-cyclohexyl-1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	STZYNHZFNFWBAK-DNHJLFCISA-N	InChI=1S/C33H55N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24-,25-,30+/m0/s1	C33H55N5O6	617.821		chebi:24995		lincs	LSM-14906;	;formula	C33H55N5O6
chebi:74827				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-ManpO[CH2]5NH2		1400.28760	C53H93NO41	5-aminopentyl alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannoside	5-aminopentyl alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranoside	OIWHLXBIQOBUHO-VFLCDQCWSA-N	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man(1->6)]-alpha-D-Man-(1->6)]-beta-D-ManO[CH2]5NH2	InChI=1S/C53H93NO41/c54-4-2-1-3-5-80-46-39(78)42(92-52-45(35(74)27(66)18(10-59)87-52)95-53-44(34(73)26(65)19(11-60)88-53)94-50-38(77)32(71)24(63)16(8-57)85-50)29(68)20(89-46)12-81-47-40(79)41(91-48-36(75)30(69)22(61)14(6-55)83-48)28(67)21(90-47)13-82-51-43(33(72)25(64)17(9-58)86-51)93-49-37(76)31(70)23(62)15(7-56)84-49/h14-53,55-79H,1-13,54H2/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46-,47+,48-,49-,50-,51+,52-,53-/m1/s1	NCCCCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O				pmid	16174734;	;formula	C53H93NO41
chebi:60887				3-hydroxy-D-aspartic acid		C4H7NO5	149.10210	(2R)-2-amino-3-hydroxybutanedioic acid	InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2?/m1/s1	YYLQUHNPNCGKJQ-ZILXKATJSA-N	3-hydroxy-D-aspartic acid	N[C@H](C(O)C(O)=O)C(O)=O	(2R)-2-amino-3-hydroxysuccinic acid		chebi:16733	chebi:83981		formula	C4H7NO5
chebi:65400				ambiguine H isonitrile		(6aS,9R,10R,10aS)-9-ethenyl-10-isocyano-6,6,9-trimethyl-1-(2-methylbut-3-en-2-yl)-2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole	DBOXZAYTFKDLHJ-CSOFANMDSA-N	C26H32N2	372.54570	[H][C@]12CC[C@](C)(C=C)[C@H]([N+]#[C-])[C@]1([H])c1c([nH]c3cccc(c13)C2(C)C)C(C)(C)C=C	InChI=1S/C26H32N2/c1-9-24(3,4)22-21-19-16(12-11-13-18(19)28-22)25(5,6)17-14-15-26(7,10-2)23(27-8)20(17)21/h9-13,17,20,23,28H,1-2,14-15H2,3-7H3/t17-,20-,23+,26-/m0/s1				chemspider	17214460;	;pmid	17315959;	;formula	C26H32N2;	;reaxys	18851757
chebi:114203				4-amino-2-hydroxybenzoic acid phenyl ester		DNVVZWSVACQWJE-UHFFFAOYSA-N	C13H11NO3	229.232	C1=CC=C(C=C1)OC(=O)C2=C(C=C(C=C2)N)O	InChI=1S/C13H11NO3/c14-9-6-7-11(12(15)8-9)13(16)17-10-4-2-1-3-5-10/h1-8,15H,14H2				lincs	LSM-25664;	;formula	C13H11NO3
chebi:73206				1-[(9Z)-octadec-9-enoyl]-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)		GPG(18:1omega9/16:0)	1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	C40H77O10P	PG(18:1omega9/16:0)	PG(18:1(9Z)/16:0)	PG(34:1)	2-hexadecanoyl-1-[(9Z)-octadec-9-enoyl]-sn-glycero-3-phospho-(1'-sn-glycerol)	GPG(34:1)	PG(18:1/16:0)	GTCKEWVHTGGUSN-HGWHEPCSSA-N	Phosphatidylglycerol(34:1)	C18:1/16:0 PG	Phosphatidylglycerol(18:1/16:0)	GPG(18:1/16:0)	(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate	Phosphatidylglycerol(18:1omega9/16:0)	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP(O)(=O)OC[C@@H](O)CO	749.00710	18:1/16:0 PG	InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17-/t37-,38+/m0/s1		chebi:64961		pmid	23307809;	;hmdb	HMDB10630;	;metacyc	CPD-2183;	;formula	C40H77O10P;	;lipid_maps_instance	LMGP04010962
chebi:83617				2-(4-chlorophenyl)-N-\{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl\}-2-(prop-2-yn-1-yloxy)acetamide		KWLVWJPJKJMCSH-UHFFFAOYSA-N	InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)	C23H22ClNO4	2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)acetamide	411.87800	COc1cc(CCNC(=O)C(OCC#C)c2ccc(Cl)cc2)ccc1OCC#C		chebi:35618	chebi:73477	chebi:29347		formula	C23H22ClNO4
chebi:51824				N-(3-aminopropyl)-4-aminobutanal		[H]C(=O)CCCNCCCN	4-(3-aminopropylamino)butyraldehyde	144.21482	C7H16N2O	InChI=1S/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2	JNZUMEMWAPJNLC-UHFFFAOYSA-N	4-[(3-aminopropyl)amino]butanal		chebi:73359	chebi:50981	chebi:17062		beilstein	4175099;	;formula	C7H16N2O
chebi:75192				thallium(I) acetate		InChI=1S/C2H4O2.Tl/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1	Thallium monoacetate	Thallium acetate	HQOJMTATBXYHNR-UHFFFAOYSA-M	C2H3O2Tl	263.42730	Acetic acid, thallium(I) salt	thallium(1+) acetate	Acetic acid, thallium(1+) salt	Thallous acetate	[Tl+].CC([O-])=O				cas	563-68-8;	;pmid	22500883	912438	22362959	707129	10699502	107679	6151386	2616067	899735	15965099;	;formula	C2H3O2Tl;	;reaxys	3693914
chebi:83017				(3Z)-dec-3-en-1-yl sulfate		WSBCIWCIAPMFLY-FPLPWBNLSA-M	(3Z)-dec-3-en-1-yl sulfate	CCCCCC\\C=C/CCOS([O-])(=O)=O	235.32100	C10H19O4S	InChI=1S/C10H20O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h7-8H,2-6,9-10H2,1H3,(H,11,12,13)/p-1/b8-7-		chebi:58958		reaxys	10009788;	;formula	C10H19O4S
chebi:76686				(3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(R)-3-hydroxy-(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA	InChI=1S/C57H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,43-46,50-52,56,65,68-69H,4,7,10,13,16,19,22-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t45-,46-,50-,51-,52+,56-/m1/s1	(3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-coenzyme A	1290.37900	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriaconta-18,21,24,27,30,33-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(R)-3-hydroxy-(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-coenzyme A	C57H94N7O18P3S	XWQWNHYCZCOINL-XGXBGGTPSA-N		chebi:15456	chebi:51006	chebi:20060	chebi:61910		formula	C57H94N7O18P3S
chebi:18063		chebi:10643	chebi:12840	chebi:26693		2-O-acyl-3-O-beta-D-galactosyl-sn-glycerol		OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC([*])=O	sn-3-D-Galactosyl-sn-2-acylglycerol	Gal-beta1->3acyl1Gro	Galbeta1->3acyl1Gro	Monogalactosyl-monoacylglycerol	C10H17O9R	(2R)-2-acyloxy-3-hydroxypropyl beta-D-galactopyranoside	Mono-beta-D-galactosylacylglycerol	281.23660	2-acyl-3-O-(beta-D-galactosyl)-sn-glycerol		chebi:17389		kegg	C04315;	;formula	C10H17O9R
chebi:74498				5-fluoroorotic acid		1,2,3,6-tetrahydro-2,6-dioxo-5-fluoro-4-pyrimidinecarboxylic acid	5-fluorouracil-4-carboxylic acid	5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid	5-fluoro-6-carboxyuracil	NSC 31712	NSC-31712	Ro 2-9945	FOA	ENT-26398	FO	5-fluoro-1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid		chebi:26447		cas	703-95-7;	;patent	US2948725	GB806584;	;pmid	3586772	3323810	2675756;	;formula	;	;reaxys	181933
chebi:120750				2-(4-methylanilino)-4-pyrido[3,2-e][1,3]thiazinone		269.323	CC1=CC=C(C=C1)NC2=NC(=O)C3=C(S2)N=CC=C3	UHVSTJKUHPUVGN-UHFFFAOYSA-N	C14H11N3OS	InChI=1S/C14H11N3OS/c1-9-4-6-10(7-5-9)16-14-17-12(18)11-3-2-8-15-13(11)19-14/h2-8H,1H3,(H,16,17,18)				lincs	LSM-32192;	;formula	C14H11N3OS
chebi:36613				gibbane		InChI=1S/C15H24/c1-2-4-13-12(3-1)10-15-8-7-11(9-15)5-6-14(13)15/h11-14H,1-10H2/t11-,12-,13?,14?,15+/m0/s1	[H][C@@]12CCCCC1C1CC[C@H]3CC[C@@]1(C3)C2	gibbane	BRIUXPNFDNMNPK-APSKQVOWSA-N	C15H24	204.35106				formula	C15H24
chebi:116345				N-[[[2-(2-bromo-4-propan-2-ylphenoxy)-1-oxoethyl]hydrazo]-sulfanylidenemethyl]-2-furancarboxamide		AEKZOGLVLOZMLY-UHFFFAOYSA-N	InChI=1S/C17H18BrN3O4S/c1-10(2)11-5-6-13(12(18)8-11)25-9-15(22)20-21-17(26)19-16(23)14-4-3-7-24-14/h3-8,10H,9H2,1-2H3,(H,20,22)(H2,19,21,23,26)	C17H18BrN3O4S	440.313	CC(C)C1=CC(=C(C=C1)OCC(=O)NNC(=S)NC(=O)C2=CC=CO2)Br				lincs	LSM-27799;	;formula	C17H18BrN3O4S
chebi:14321				glutamate(1-)		2-ammoniopentanedioate	glutamate	C5H8NO4	146.12136	WHUUTDBJXJRKMK-UHFFFAOYSA-M	[NH3+]C(CCC([O-])=O)C([O-])=O	glutamic acid monoanion	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1	glutamate(1-)	hydrogen glutamate		chebi:33558		gmelin	327908;	;formula	C5H8NO4
chebi:104212				N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2,4-dimethyl-5-thiazolyl)-2-thiazolamine		VQYVCSPBERHZRU-UHFFFAOYSA-N	InChI=1S/C18H21N3O2S2/c1-11-17(25-12(2)20-11)14-10-24-18(21-14)19-8-7-13-5-6-15(22-3)16(9-13)23-4/h5-6,9-10H,7-8H2,1-4H3,(H,19,21)	CC1=C(SC(=N1)C)C2=CSC(=N2)NCCC3=CC(=C(C=C3)OC)OC	C18H21N3O2S2	375.511		chebi:51681		lincs	LSM-15576;	;formula	C18H21N3O2S2
chebi:69782				shizukaol A		C31H34O6	502.59810	InChI=1S/C31H34O6/c1-11-14-7-19(14)29(4)17(11)10-18-12(2)28(35)37-31(18)21(29)9-16-15-8-20(15)30(5)23(16)24(31)22(25(32)26(30)33)13(3)27(34)36-6/h14-15,17,19-21,24,26,33H,1,7-10H2,2-6H3/b22-13-/t14-,15+,17-,19-,20+,21-,24-,26-,29+,30-,31-/m0/s1	GQSUZVYXPAKHQW-DMAWVQMSSA-N	[H][C@@]12C[C@]1([H])[C@@]1(C)[C@@]([H])(CC3=C(C)C(=O)O[C@]33[C@@]1([H])CC1=C4[C@]3([H])\\C(C(=O)[C@H](O)[C@@]4(C)[C@]3([H])C[C@]13[H])=C(/C)C(=O)OC)C2=C				pmid	21650224;	;formula	C31H34O6
chebi:29104				kalide		Potassium anion	kalide	InChI=1S/K/q-1	39.09830	UWWOIRWVTCLRBA-UHFFFAOYSA-N	K(-)	kalide(1-)	K	[K-]	kalide(-I)				cas	19128-96-2;	;formula	K
chebi:95966				LSM-7345		565.683	InChI=1S/C30H35N3O6S/c1-21-18-33(22(2)20-34)30(35)27-16-24(11-10-23-8-6-5-7-9-23)17-31-29(27)39-28(21)19-32(3)40(36,37)26-14-12-25(38-4)13-15-26/h5-17,21-22,28,34H,18-20H2,1-4H3/t21-,22-,28-/m0/s1	RWAKEFQIDXFPPV-VPYPWEPUSA-N	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)C=CC4=CC=CC=C4)[C@@H](C)CO	C30H35N3O6S		chebi:35358		lincs	LSM-7345;	;formula	C30H35N3O6S
chebi:116747				2-[[2-(2-methylphenoxy)ethylthio]methyl]-1H-benzimidazole		CC1=CC=CC=C1OCCSCC2=NC3=CC=CC=C3N2	C17H18N2OS	InChI=1S/C17H18N2OS/c1-13-6-2-5-9-16(13)20-10-11-21-12-17-18-14-7-3-4-8-15(14)19-17/h2-9H,10-12H2,1H3,(H,18,19)	298.404	PFVBTKVGGOKVPL-UHFFFAOYSA-N				lincs	LSM-28199;	;formula	C17H18N2OS
chebi:132396				regelidine		(3R,5R,5aS,6S,9S,9aS,10R)-5,6-bis(benzoyloxy)-9-hydroxy-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepin-10-yl pyridine-3-carboxylate	InChI=1S/C35H37NO8/c1-32(2)25-20-27(42-30(38)23-14-9-6-10-15-23)34(4)26(41-29(37)22-12-7-5-8-13-22)17-18-33(3,40)35(34,44-32)28(25)43-31(39)24-16-11-19-36-21-24/h5-16,19,21,25-28,40H,17-18,20H2,1-4H3/t25-,26+,27-,28-,33+,34+,35+/m1/s1	599.672	C35H37NO8	[C@]123[C@]([C@@H](C[C@]([C@H]1OC(C=4C=NC=CC4)=O)(C(O2)(C)C)[H])OC(C5=CC=CC=C5)=O)([C@H](CC[C@@]3(O)C)OC(C6=CC=CC=C6)=O)C	MZSHQEJWMYSZEP-OYUJOXQTSA-N		chebi:36054	chebi:26878		reaxys	22297507;	;formula	C35H37NO8;	;pmid	27113553
chebi:2810				Arctiopicrin		InChI=1S/C19H26O6/c1-11-5-4-6-14(10-21)8-16-17(13(3)19(23)25-16)15(7-11)24-18(22)12(2)9-20/h5,8,12,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b11-5+,14-8-/t12?,15-,16+,17+/m0/s1	CC(CO)C(=O)O[C@H]1C\\C(C)=C\\CC\\C(CO)=C\\[C@H]2OC(=O)C(=C)[C@H]12	C19H26O6	Arctiopicrin	350.407	VOOFFTMORIBISQ-UMRVURNHSA-N		chebi:73011		cas	19889-01-1;	;kegg	C09297;	;knapsack	C00003215;	;formula	C19H26O6
chebi:129787				1-[(2S,3S)-1-acetyl-2-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]-1,6-diazaspiro[3.3]heptan-6-yl]-1-propanone		InChI=1S/C24H28N2O4/c1-4-22(29)25-14-24(15-25)23(20(13-27)26(24)16(2)28)18-11-9-17(10-12-18)19-7-5-6-8-21(19)30-3/h5-12,20,23,27H,4,13-15H2,1-3H3/t20-,23+/m1/s1	408.491	C24H28N2O4	CCC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)C)CO)C3=CC=C(C=C3)C4=CC=CC=C4OC	KZRZKNFRJHUJFY-OFNKIYASSA-N				lincs	LSM-41338;	;formula	C24H28N2O4
chebi:61393				fructosyllysine(1+)		fructose lysine(1+)	InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10+,11+/m0/s1	fructoselysine	fructosyllysine cation	1-{[(5S)-5-azaniumyl-5-carboxylatopentyl]azaniumyl}-1-deoxy-D-fructose	BFSYFTQDGRDJNV-AYHFEMFVSA-O	fructoselysine(1+)	C12H25N2O7	[NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O	D-fructosyl-L-lysine(1+)	309.33610				formula	C12H25N2O7
chebi:117993				N-[(2S,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(1-piperidinyl)propanamide		InChI=1S/C23H33Cl2N3O4/c24-18-6-4-16(12-19(18)25)14-26-23(31)13-17-5-7-20(21(15-29)32-17)27-22(30)8-11-28-9-2-1-3-10-28/h4,6,12,17,20-21,29H,1-3,5,7-11,13-15H2,(H,26,31)(H,27,30)/t17-,20-,21+/m0/s1	486.433	LTXSPIFYGNBEMC-DZFGPLHGSA-N	C1CCN(CC1)CCC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	C23H33Cl2N3O4				lincs	LSM-29442;	;formula	C23H33Cl2N3O4
chebi:68372				delta(8,14)-2-hydroxy-6-deoxyswietenine		CSGNJWXBCURRAQ-YEEVHOMBSA-N	C32H40O9	InChI=1S/C32H40O9/c1-8-17(2)26(35)41-28-29(3,4)22(14-23(33)38-7)31(6)20-9-11-30(5)21(19(20)15-32(28,37)27(31)36)13-24(34)40-25(30)18-10-12-39-16-18/h8,10,12,16,20,22,25,28,37H,9,11,13-15H2,1-7H3/b17-8+/t20-,22-,25-,28-,30+,31+,32-/m0/s1	568.65460	[H][C@]12CC[C@@]3(C)[C@@H](OC(=O)CC3=C1C[C@@]1(O)[C@@H](OC(=O)C(\\C)=C\\C)C(C)(C)[C@H](CC(=O)OC)[C@]2(C)C1=O)c1ccoc1				pmid	21268637;	;formula	C32H40O9
chebi:35654				corynoxan		C19H28N2	InChI=1S/C19H28N2/c1-3-14-11-18-19(9-10-21(18)12-15(14)4-2)13-20-17-8-6-5-7-16(17)19/h5-8,14-15,18,20H,3-4,9-13H2,1-2H3/t14-,15+,18-,19-/m0/s1	corynoxan	[H][C@@]12C[C@H](CC)[C@H](CC)CN1CC[C@@]21CNc2ccccc12	284.43910	NXFSUTOLIGTJLJ-QXGSTGNESA-N				formula	C19H28N2
chebi:112887				3-propyl-1-(2-pyridinylmethylamino)-4-pyrido[1,2-a]benzimidazolecarbonitrile		HHAMABPQWJFFMA-UHFFFAOYSA-N	InChI=1S/C21H19N5/c1-2-7-15-12-20(24-14-16-8-5-6-11-23-16)26-19-10-4-3-9-18(19)25-21(26)17(15)13-22/h3-6,8-12,24H,2,7,14H2,1H3	CCCC1=C(C2=NC3=CC=CC=C3N2C(=C1)NCC4=CC=CC=N4)C#N	341.410	C21H19N5				lincs	LSM-24297;	;formula	C21H19N5
chebi:124175				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		InChI=1S/C29H36F3N3O6/c1-18-13-35(19(2)16-36)28(38)12-21-11-22(33-27(37)8-9-29(30,31)32)5-7-23(21)41-26(18)15-34(3)14-20-4-6-24-25(10-20)40-17-39-24/h4-7,10-11,18-19,26,36H,8-9,12-17H2,1-3H3,(H,33,37)/t18-,19-,26-/m1/s1	WAPFRLYSPHNVCE-LJKQEARRSA-N	579.609	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	C29H36F3N3O6				lincs	LSM-35617;	;formula	C29H36F3N3O6
chebi:70733				3,6-dimethylsalicylic acid		InChI=1S/C9H10O3/c1-5-3-4-6(2)8(10)7(5)9(11)12/h3-4,10H,1-2H3,(H,11,12)	2-hydroxy-3,6-dimethylbenzoic acid	SDQFDFFLPQFIHQ-UHFFFAOYSA-N	C9H10O3	Cc1ccc(C)c(C(O)=O)c1O	166.17390		chebi:25389		formula	C9H10O3
chebi:66633				NK372135C		334.36850	(2Z)-2-(3-hydroxy-4-methoxybenzylidene)-3-(4-methoxybenzyl)butanedinitrile	C20H18N2O3	OSJAZSFVURTOLX-LICLKQGHSA-N	InChI=1S/C20H18N2O3/c1-24-18-6-3-14(4-7-18)9-16(12-21)17(13-22)10-15-5-8-20(25-2)19(23)11-15/h3-8,10-11,16,23H,9H2,1-2H3/b17-10+	COc1ccc(CC(C#N)C(\\C#N)=C\\c2ccc(OC)c(O)c2)cc1		chebi:51308	chebi:25235		reaxys	7145038;	;formula	C20H18N2O3;	;pmid	7844048
chebi:31598				Felbinac ethyl		C16H16O2	LM 001	Felbinac ethyl				cas	14062-23-8;	;kegg	D01841;	;formula	C16H16O2
chebi:77810				2-16:1-lysophosphatidate(2-)		OC[C@H](COP([O-])([O-])=O)OC([*])=O	2-hexadecenoyl-sn-glycero-3-phosphate	2-(hexadecenoyl)-sn-glycero-3-phosphate(2-)	C19H35O7P	406.45186		chebi:64982		formula	C19H35O7P
chebi:103889				acetic acid [4-[2-(4-sulfamoylanilino)-4-thiazolyl]phenyl] ester		C17H15N3O4S2	InChI=1S/C17H15N3O4S2/c1-11(21)24-14-6-2-12(3-7-14)16-10-25-17(20-16)19-13-4-8-15(9-5-13)26(18,22)23/h2-10H,1H3,(H,19,20)(H2,18,22,23)	389.452	CC(=O)OC1=CC=C(C=C1)C2=CSC(=N2)NC3=CC=C(C=C3)S(=O)(=O)N	UBBZNTOMSLRFTE-UHFFFAOYSA-N		chebi:35358		lincs	LSM-15242;	;formula	C17H15N3O4S2
chebi:98168				N-[(2S,3R,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide		C24H25FN4O5	C1C[C@H]([C@H](O[C@H]1CCN2C=C(N=N2)C3=CC=CC=C3F)CO)NC(=O)C4=CC5=C(C=C4)OCO5	InChI=1S/C24H25FN4O5/c25-18-4-2-1-3-17(18)20-12-29(28-27-20)10-9-16-6-7-19(23(13-30)34-16)26-24(31)15-5-8-21-22(11-15)33-14-32-21/h1-5,8,11-12,16,19,23,30H,6-7,9-10,13-14H2,(H,26,31)/t16-,19-,23-/m1/s1	468.478	RQZDEGSLOUOYBH-ZDWFVDTJSA-N				lincs	LSM-9547;	;formula	C24H25FN4O5
chebi:15649		chebi:260	chebi:18600	chebi:78027	chebi:10935		3,6,9-trihydroxypterocarpan		(6alphaS,11alphaS)-3,6alpha,9-trihydroxypterocarpan	Glycinol	(6aS-cis)-6H-Benzofuro(3,2-c)(1)benzopyran-3,6a,9(11aH)-triol	InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1	C15H12O5	(6aS,11aS)-3,6a,9-trihydroxypterocarpan	Oc1ccc2c(O[C@H]3c4ccc(O)cc4OC[C@@]23O)c1	3,6,9-Trihydroxypterocarpan	QMXOFBXZEKTJIK-LSDHHAIUSA-N	(6aS,11aS)-6a,11a-dihydro-6H-benzo[4,5]furo[3,2-c]chromene-3,6a,9-triol	(6aS,11aS)-3,6a,9-Trihydroxypterocarpan	6H-Benzofuro[3,2-c][1]benzopyran-3,6a,9(11aH)-triol	272.25280	(-)-Glycinol		chebi:26377		pmid	16661917	21667928	16663042	16250441	19943626	19116342;	;kegg	C01263;	;hmdb	HMDB34105;	;formula	C15H12O5;	;lipid_maps_instance	LMPK12070128;	;cas	69393-95-9;	;reaxys	1259301;	;knapsack	C00002532;	;metacyc	6AS11AS-36A9-TRIHYDROXYPTEROCARPAN
chebi:129343				N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-3-phenyl-2-azetidinyl]methyl]cyclobutanecarboxamide		InChI=1S/C23H27N3O3/c27-15-20-22(17-5-2-1-3-6-17)19(14-25-23(29)18-7-4-8-18)26(20)21(28)13-16-9-11-24-12-10-16/h1-3,5-6,9-12,18-20,22,27H,4,7-8,13-15H2,(H,25,29)/t19-,20+,22-/m1/s1	SVJDTLZTQFBDFC-RZUBCFFCSA-N	C1CC(C1)C(=O)NC[C@@H]2[C@H]([C@@H](N2C(=O)CC3=CC=NC=C3)CO)C4=CC=CC=C4	C23H27N3O3	393.480				lincs	LSM-40894;	;formula	C23H27N3O3
chebi:62611				(S)-3-hydroxyisobutyryl-CoA(4-)		849.59200	WWEOGFZEFHPUAM-UQCJFRAESA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S)-3-hydroxy-2-methylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	C25H38N7O18P3S	(S)-3-hydroxy-2-methylpropanoyl-coenzyme A(4-)	C[C@@H](CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14+,17+,18+,19-,23+/m0/s1	(S)-3-hydroxybutanoyl-CoA	(S)-3-hydroxyisobutanoyl-CoA(4-)		chebi:58342		metacyc	CPD-12173;	;formula	C25H38N7O18P3S
chebi:3038				benzoyl phosphate		C7H7O5P	OP(O)(=O)OC(=O)c1ccccc1	Benzoyl phosphate	InChI=1S/C7H7O5P/c8-7(12-13(9,10)11)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)	SYLLWWIXOMLOPY-UHFFFAOYSA-N	202.102		chebi:16826		cas	6659-26-3;	;kegg	C06206;	;formula	C7H7O5P
chebi:86854				lignin cw compound-3040		C19H20O7	NNZIKBFVOOSCSO-JYRVWZFOSA-N	COC=1C=CC=C(C1O/C(=C\\C2=CC(=C(C(=C2)OC)O)OC)/C=O)OC	InChI=1S/C19H20O7/c1-22-14-6-5-7-15(23-2)19(14)26-13(11-20)8-12-9-16(24-3)18(21)17(10-12)25-4/h5-11,21H,1-4H3/b13-8-	360.12090298		chebi:51683		formula	C19H20O7
chebi:104917				1-[5-(2-furanylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-phenylethanone		InChI=1S/C21H18N4O2/c26-19(14-16-8-3-1-4-9-16)25-21(22-15-18-12-7-13-27-18)23-20(24-25)17-10-5-2-6-11-17/h1-13H,14-15H2,(H,22,23,24)	AKGKCJUHXQYGFO-UHFFFAOYSA-N	C21H18N4O2	358.394	C1=CC=C(C=C1)CC(=O)N2C(=NC(=N2)C3=CC=CC=C3)NCC4=CC=CO4				lincs	LSM-16280;	;formula	C21H18N4O2
chebi:66221				thiomarinol B		8-[(2,2-dioxido-5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)amino]-8-oxooctyl (2E,4R)-4-{(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]tetrahydro-2H-pyran-2-yl}-4-hydroxy-3-methylbut-2-enoate	(5S)-1,5-anhydro-2-deoxy-5-[(1R,2E)-4-({8-[(2,2-dioxido-5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)amino]-8-oxooctyl}oxy)-1-hydroxy-2-methyl-4-oxobut-2-en-1-yl]-2-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]-L-arabinitol	C30H44N2O11S2	InChI=1S/C30H44N2O11S2/c1-17(19(3)33)10-9-11-20-15-43-28(27(38)26(20)37)25(36)18(2)14-23(35)42-13-8-6-4-5-7-12-22(34)32-24-29-21(31-30(24)39)16-45(40,41)44-29/h9-10,14,16-17,19-20,25-28,33,36-38H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)/b10-9+,18-14+/t17-,19+,20+,25-,26-,27-,28+/m1/s1	C[C@H](O)[C@H](C)\\C=C\\C[C@H]1CO[C@@H]([C@H](O)C(\\C)=C\\C(=O)OCCCCCCCC(=O)NC2=C3SS(=O)(=O)C=C3NC2=O)[C@H](O)[C@@H]1O	672.80700	DVQBKROGZULVGL-XVYZEKPJSA-N		chebi:24995	chebi:51702		reaxys	7408620;	;formula	C30H44N2O11S2;	;pmid	7592043
chebi:125020				(1S,5R)-3-[(2-fluorophenyl)methyl]-7-[4-(4-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		372.479	CC1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=CC=CC=C5F	SQEFUJPOPMDWMY-XMGLRAKGSA-N	C25H25FN2	InChI=1S/C25H25FN2/c1-17-6-8-18(9-7-17)19-10-12-20(13-11-19)25-23-15-28(16-24(25)27-23)14-21-4-2-3-5-22(21)26/h2-13,23-25,27H,14-16H2,1H3/t23-,24+,25?				lincs	LSM-36482;	;formula	C25H25FN2
chebi:117915				N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		MXCNPCNUBRZJFA-USXIJHARSA-N	C1CC1C(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC=CC=C3Cl	InChI=1S/C19H23ClN2O4/c20-15-4-2-1-3-13(15)10-21-18(24)9-14-7-8-16(17(11-23)26-14)22-19(25)12-5-6-12/h1-4,7-8,12,14,16-17,23H,5-6,9-11H2,(H,21,24)(H,22,25)/t14-,16+,17+/m0/s1	C19H23ClN2O4	378.851				lincs	LSM-29364;	;formula	C19H23ClN2O4
chebi:20056				3-hydroxy-L-proline		BJBUEDPLEOHJGE-BKLSDQPFSA-N	131.12990	C5H9NO3	3-hydroxy-L-proline	OC1CCN[C@@H]1C(O)=O	3-Hydroxyproline	InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1		chebi:64368	chebi:83822		cas	567-36-2;	;formula	C5H9NO3
chebi:4345				Decaline		COc1cc2Oc3ccc(CCC(=O)O[C@H]4C[C@@H]5CCCCN5[C@@H](C4)c2cc1OC)cc3	Decaline	437.529	C26H31NO5	PXXNTAGJWPJAGM-VCOUNFBDSA-N	InChI=1S/C26H31NO5/c1-29-24-15-21-22-14-20(13-18-5-3-4-12-27(18)22)32-26(28)11-8-17-6-9-19(10-7-17)31-23(21)16-25(24)30-2/h6-7,9-10,15-16,18,20,22H,3-5,8,11-14H2,1-2H3/t18-,20-,22-/m0/s1		chebi:25106		cas	14727-56-1;	;kegg	C10589;	;knapsack	C00002334;	;formula	C26H31NO5
chebi:96929				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-naphthalenyl ester		509.598	C27H35N5O5	InChI=1S/C27H35N5O5/c1-19-14-32(20(2)17-33)26(34)9-6-12-31-15-23(28-29-31)18-36-25(19)16-30(3)27(35)37-24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13,15,19-20,25,33H,6,9,12,14,16-18H2,1-3H3/t19-,20+,25-/m0/s1	JATGFWCPGFHVCF-DFIYOIEZSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-8308;	;formula	C27H35N5O5
chebi:120312				3-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3-oxanyl]benzamide		UAJBNBJNFNTHPJ-ILXRZTDVSA-N	C1C[C@@H]([C@@H](O[C@H]1CC(=O)NC2=NC=CS2)CO)NC(=O)C3=CC(=CC=C3)F	C18H20FN3O4S	InChI=1S/C18H20FN3O4S/c19-12-3-1-2-11(8-12)17(25)21-14-5-4-13(26-15(14)10-23)9-16(24)22-18-20-6-7-27-18/h1-3,6-8,13-15,23H,4-5,9-10H2,(H,21,25)(H,20,22,24)/t13-,14+,15+/m1/s1	393.434				lincs	LSM-31755;	;formula	C18H20FN3O4S
chebi:112794				N-(4-fluorophenyl)carbamic acid (2-oxo-1H-pyridin-3-yl) ester		C1=CNC(=O)C(=C1)OC(=O)NC2=CC=C(C=C2)F	InChI=1S/C12H9FN2O3/c13-8-3-5-9(6-4-8)15-12(17)18-10-2-1-7-14-11(10)16/h1-7H,(H,14,16)(H,15,17)	C12H9FN2O3	248.210	CFKRYYYJFGYXSH-UHFFFAOYSA-N		chebi:23003		lincs	LSM-24204;	;formula	C12H9FN2O3
chebi:28681		chebi:3597	chebi:701011		N,N'-diacetylchitobiose		N,N'-diacetylchitobiose	2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-D-glucopyranose	C16H28N2O11	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	Chitobiose	Diacetylchitobiose	InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1	424.40040	CDOJPCSDOXYJJF-CBTAGEKQSA-N	N,N'-Diacetylchitobiose		chebi:23101		beilstein	1443239;	;cas	35061-50-8;	;kegg	G10336	C01674;	;pmid	20056550;	;formula	C16H28N2O11
chebi:86394				5-aminopentanoate		116.13890	JJMDCOVWQOJGCB-UHFFFAOYSA-M	InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)/p-1	NCCCCC([O-])=O	C5H10NO2	5-aminopentanoate		chebi:61007		formula	C5H10NO2
chebi:63199				N(2)-[(R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-alaninamide		C15H23N3O3	N(2)-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-alaninamide	InChI=1S/C15H23N3O3/c1-3-4-9-17-14(20)10(2)18-15(21)13(16)11-5-7-12(19)8-6-11/h5-8,10,13,19H,3-4,9,16H2,1-2H3,(H,17,20)(H,18,21)/t10-,13+/m0/s1	CCCCNC(=O)[C@H](C)NC(=O)[C@H](N)c1ccc(O)cc1	YSUCDOHDESCRKD-GXFFZTMASA-N	293.36140		chebi:46761		pmid	21425867;	;formula	C15H23N3O3
chebi:130680				N-[[(2S,3S,4S)-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-3-phenyl-2-azetidinyl]methyl]cyclobutanecarboxamide		C1CC(C1)C(=O)NC[C@@H]2[C@@H]([C@H](N2C(=O)CC3=CC=NC=C3)CO)C4=CC=CC=C4	InChI=1S/C23H27N3O3/c27-15-20-22(17-5-2-1-3-6-17)19(14-25-23(29)18-7-4-8-18)26(20)21(28)13-16-9-11-24-12-10-16/h1-3,5-6,9-12,18-20,22,27H,4,7-8,13-15H2,(H,25,29)/t19-,20-,22+/m1/s1	C23H27N3O3	SVJDTLZTQFBDFC-SJBKTWHCSA-N	393.480				lincs	LSM-42229;	;formula	C23H27N3O3
chebi:129282				(2S,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C30H39N3O4	InChI=1S/C30H39N3O4/c1-21-17-33(22(2)20-34)30(35)27-15-25(10-9-23-11-13-26(36-4)14-12-23)16-31-29(27)37-28(21)19-32(3)18-24-7-5-6-8-24/h11-16,21-22,24,28,34H,5-8,17-20H2,1-4H3/t21-,22+,28-/m1/s1	AZUAACLSGPQINZ-RZIGYZOXSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4CCCC4)[C@@H](C)CO	505.649		chebi:51683		lincs	LSM-40833;	;formula	C30H39N3O4
chebi:120545				N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-2,2-bis(trifluoromethyl)butanamide		C10H11F6N3OS2	CCC(C(=O)NC1=NN=C(S1)SCC)(C(F)(F)F)C(F)(F)F	VTTDLMLIADROQK-UHFFFAOYSA-N	InChI=1S/C10H11F6N3OS2/c1-3-8(9(11,12)13,10(14,15)16)5(20)17-6-18-19-7(22-6)21-4-2/h3-4H2,1-2H3,(H,17,18,20)	367.337				lincs	LSM-31988;	;formula	C10H11F6N3OS2
chebi:118176				2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(1-oxopropylamino)-2-oxanyl]acetic acid methyl ester		InChI=1S/C12H21NO5/c1-3-11(15)13-9-5-4-8(6-12(16)17-2)18-10(9)7-14/h8-10,14H,3-7H2,1-2H3,(H,13,15)/t8-,9+,10-/m1/s1	CCC(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CC(=O)OC	259.299	C12H21NO5	RKZMUCFCOIAGGT-KXUCPTDWSA-N				lincs	LSM-29625;	;formula	C12H21NO5
chebi:109349				4-(2-hydroxyanilino)-3-penten-2-one		CC(=CC(=O)C)NC1=CC=CC=C1O	191.227	InChI=1S/C11H13NO2/c1-8(7-9(2)13)12-10-5-3-4-6-11(10)14/h3-7,12,14H,1-2H3	DQRCPPWVTPMGHV-UHFFFAOYSA-N	C11H13NO2				lincs	LSM-20747;	;formula	C11H13NO2
chebi:107047				3-(4-ethoxyphenyl)-1H-pyrazole-5-carbohydrazide		CCOC1=CC=C(C=C1)C2=NNC(=C2)C(=O)NN	C12H14N4O2	246.266	InChI=1S/C12H14N4O2/c1-2-18-9-5-3-8(4-6-9)10-7-11(16-15-10)12(17)14-13/h3-7H,2,13H2,1H3,(H,14,17)(H,15,16)	USHDDGOYLOOKGQ-UHFFFAOYSA-N				lincs	LSM-18401;	;formula	C12H14N4O2
chebi:117803				4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)41(5,37)38/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19-,20+,24+/m1/s1	609.701	C27H42F3N3O7S	ZPGALQDMRVAORJ-FDGPYGQJSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C		chebi:24995		lincs	LSM-29252;	;formula	C27H42F3N3O7S
chebi:48317				6-methoxy-2,6-dimethyloctanal		CCC(C)(CCCC(C)C=O)OC	6-methoxy-2,6-dimethyloctanal	186.29118	C11H22O2	XMLIBBMPASIZBW-UHFFFAOYSA-N	InChI=1S/C11H22O2/c1-5-11(3,13-4)8-6-7-10(2)9-12/h9-10H,5-8H2,1-4H3		chebi:17478		patent	WO2007030967;	;formula	C11H22O2
chebi:85771				phosphatidylcholine O-35:2		758.103322	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	phosphatidylcholine(O-35:2)	GPCho(O-35:2)	PC O-35:2	PC(O-35:2)	C43H84NO7P		chebi:68489		formula	C43H84NO7P
chebi:77524				hexadecadienoic acid		252.39230	hexadecadienoic acids	C16:2	C16H28O2		chebi:15904	chebi:59202	chebi:26208		formula	C16H28O2
chebi:74776				3-C-methylluteolin		RQJGBVDTAFXEIJ-UHFFFAOYSA-N	3-methylluteolin	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methyl-4H-chromen-4-one	3-methyl-3',4',5,7-tetrahydroxyflavone	C16H12O6	querticin	Cc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1	InChI=1S/C16H12O6/c1-7-15(21)14-12(20)5-9(17)6-13(14)22-16(7)8-2-3-10(18)11(19)4-8/h2-6,17-20H,1H3	300.26290		chebi:27741		reaxys	305342;	;formula	C16H12O6
chebi:65201				Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)(2-)		InChI=1S/C60H117NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(63)61-40(44(64)41(62)36-34-32-30-28-26-16-14-12-10-8-6-4-2)38-81-87(77,78)86-59-55(75)51(71)50(70)54(74)58(59)84-60-56(76)46(66)45(65)42(83-60)39-82-88(79,80)85-57-52(72)48(68)47(67)49(69)53(57)73/h40-42,44-60,62,64-76H,3-39H2,1-2H3,(H,61,63)(H,77,78)(H,79,80)/p-2/t40-,41?,42+,44-,45+,46-,47-,48-,49+,50+,51+,52+,53+,54-,55+,56-,57-,58+,59+,60-/m0/s1	C60H115NO25P2	UGJKYEVDBCDQBN-OGPOPAAKSA-L	(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphinato)-beta-D-mannopyranosyl]oxy}cyclohexyl phosphate	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC	1312.49430		chebi:64992		formula	C60H115NO25P2
chebi:40290		chebi:40285	chebi:38302		DAS869		C23H26N2O5S	InChI=1S/C23H26N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27H,1-6H3	442.52902	AVFXBZIGDFPGBY-UHFFFAOYSA-N	(1-tert-butyl-5-hydroxy-1H-pyrazol-4-yl)[4'-methoxy-2-methyl-6-(methanesulfonyl)biphenyl-3-yl]methanone	COc1ccc(cc1)-c1c(C)c(ccc1S(C)(=O)=O)C(=O)c1cnn(c1O)C(C)(C)C				formula	442.52902	C23H26N2O5S
chebi:92966				6-[4-(2,6-difluorophenyl)sulfonylcyclohexyl]sulfonyl-2,3-dihydro-1,4-benzodioxin		C20H20F2O6S2	458.499	C1CC(CCC1S(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=C(C=CC=C4F)F	OTWVDUYNRRJNNO-UHFFFAOYSA-N	InChI=1S/C20H20F2O6S2/c21-16-2-1-3-17(22)20(16)30(25,26)14-6-4-13(5-7-14)29(23,24)15-8-9-18-19(12-15)28-11-10-27-18/h1-3,8-9,12-14H,4-7,10-11H2				lincs	LSM-3230;	;formula	C20H20F2O6S2
chebi:104978				4-[(4-tert-butylphenyl)-oxomethyl]-N-[3-(1-imidazolyl)propyl]-1H-pyrrole-2-carboxamide		DQOXDNAAMXCTPB-UHFFFAOYSA-N	C22H26N4O2	InChI=1S/C22H26N4O2/c1-22(2,3)18-7-5-16(6-8-18)20(27)17-13-19(25-14-17)21(28)24-9-4-11-26-12-10-23-15-26/h5-8,10,12-15,25H,4,9,11H2,1-3H3,(H,24,28)	378.468	CC(C)(C)C1=CC=C(C=C1)C(=O)C2=CNC(=C2)C(=O)NCCCN3C=CN=C3		chebi:76224		lincs	LSM-16341;	;formula	C22H26N4O2
chebi:50593				3-dehydro-4-methylzymosterol		DBPZYKHQDWKORQ-MWEYQPRESA-N	C28H44O	396.64836	[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2C	InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20?,22-,23+,24+,27-,28+/m1/s1	(5alpha)-4-methylcholesta-8,24-dien-3-one	3-Keto-4-methylzymosterol	4-methyl-5alpha-cholesta-8(9),24-dien-3-one	4-methyl-5alpha-cholesta-8,24-dien-3-one	4alpha-methyl-5alpha-cholesta-8,24-dien-3-one		chebi:47788		kegg	C15816;	;formula	C28H44O
chebi:101647				N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		C23H33ClN2O4S	BNYRIOADMGPGIR-YYDVJCTNSA-N	InChI=1S/C23H33ClN2O4S/c1-18(14-26(19(2)17-27)15-20-10-8-9-13-22(20)24)23(30-4)16-25(3)31(28,29)21-11-6-5-7-12-21/h5-13,18-19,23,27H,14-17H2,1-4H3/t18-,19+,23-/m0/s1	C[C@@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@H](CN(C)S(=O)(=O)C2=CC=CC=C2)OC	469.039		chebi:35358		lincs	LSM-13010;	;formula	C23H33ClN2O4S
chebi:62053				alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcOBn		InChI=1S/C25H38O16/c26-6-11-14(29)16(31)18(33)24(37-11)41-22-15(30)12(7-27)38-25(20(22)35)40-21-13(8-28)39-23(19(34)17(21)32)36-9-10-4-2-1-3-5-10/h1-5,11-35H,6-9H2/t11-,12-,13-,14+,15+,16+,17-,18-,19-,20-,21-,22+,23-,24-,25+/m1/s1	OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](OCc4ccccc4)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	benzyl alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	594.55960	alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpOBn	DBDMBUCEVVLURG-PVPAYKMISA-N	C25H38O16		chebi:22798		pmid	12151204;	;formula	C25H38O16;	;reaxys	8888508
chebi:107899				5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]-2-phenyl-1H-pyrazol-3-one		481.504	InChI=1S/C27H23N5O4/c1-17-23(26(33)30(28-17)20-11-5-3-6-12-20)25(19-10-9-15-22(16-19)32(35)36)24-18(2)29-31(27(24)34)21-13-7-4-8-14-21/h3-16,25,28-29H,1-2H3	C27H23N5O4	CC1=C(C(=O)N(N1)C2=CC=CC=C2)C(C3=CC(=CC=C3)[N+](=O)[O-])C4=C(NN(C4=O)C5=CC=CC=C5)C	CSZZLYHNHCKPJN-UHFFFAOYSA-N				lincs	LSM-19276;	;formula	C27H23N5O4
chebi:88909				PC(20:4(8Z,11Z,14Z,17Z)/16:0)		PC(36:4)	Lecithin	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(20:4n3/16:0)	GPCho(20:4/16:0)	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23,25,42H,6-7,9,11-13,15,17-19,22,24,26-41H2,1-5H3/b10-8-,16-14-,21-20-,25-23-/t42-/m1/s1	Phosphatidylcholine(36:4)	1-Eicsoatetraenoyl-2-palmitoyl-sn-glycero-3-phosphocholine	PC(20:4w3/16:0)	Phosphatidylcholine(20:4w3/16:0)	PC(20:4/16:0)	Phosphatidylcholine(20:4n3/16:0)	C44H80NO8P	(2-{[(2R)-2-(hexadecanoyloxy)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	1-Eicsoic acid	PC aa C36:4	JWAPTBDWCHGPTG-HCYAGMRRSA-N	Phosphatidylcholine(20:4/16:0)	GPCho(36:4)	782.083	PC(20:4n3/16:0)	GPCho(20:4w3/16:0)	1-Eicsoate		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08462;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H80NO8P;	;pmid	24023812
chebi:35494				D-cystine		240.30256	cystine D-form	(2S,2'S)-3,3'-disulfanediylbis(2-aminopropanoic acid)	InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1	C6H12N2O4S2	(2S,2'S)-3,3'-dithiobis(2-aminopropanoic acid)	LEVWYRKDKASIDU-QWWZWVQMSA-N	D-cystine	N[C@H](CSSC[C@@H](N)C(O)=O)C(O)=O		chebi:17376		cas	349-46-2;	;beilstein	1728093;	;reaxys	1728093;	;formula	C6H12N2O4S2
chebi:4685				dolichodial		166.21696	C10H14O2	InChI=1S/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-7,9-10H,2-4H2,1H3/t7-,9+,10+/m0/s1	BORBLDJNKYHVJP-FXBDTBDDSA-N	[H][C@@]1(CC[C@H](C)[C@@]1([H])C=O)C(=C)C=O	Dolichodial	Iridial	(1R,2S,5S)-2-(1-formylvinyl)-5-methylcyclopentanecarbaldehyde	(1R,2S,5S)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentanecarbaldehyde		chebi:38124		wikipedia	Dolichodial;	;cas	5951-57-5;	;kegg	C09777;	;formula	C10H14O2;	;beilstein	2207598;	;reaxys	2207598;	;knapsack	C00003079;	;pmid	15763383	19023626
chebi:98752				LSM-10131		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OCC(C)C)[C@H](C)CO	InChI=1S/C28H38N2O5/c1-19(2)17-35-28(33)29(5)15-26-20(3)14-30(21(4)16-31)27(32)25-13-9-8-12-24(25)23-11-7-6-10-22(23)18-34-26/h6-13,19-21,26,31H,14-18H2,1-5H3/t20-,21+,26-/m0/s1	BBROUNWBLSFMDY-UZINWLIJSA-N	C28H38N2O5	482.613				lincs	LSM-10131;	;formula	C28H38N2O5
chebi:76606				methyl carbamate		methylurethan	H2NCOOCH3	75.06660	GTCAXTIRRLKXRU-UHFFFAOYSA-N	methylurethane	NH2CO2Me	urethylane	C2H5NO2	carbamic acid methyl ester	methoxycarbonylamine	MeO2CNH2	methyl carbamate	COC(N)=O	InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)	H2NCO2Me		chebi:23003		wikipedia	Methyl_carbamate;	;kegg	C19445;	;formula	C2H5NO2;	;cas	598-55-0;	;patent	DE753127	US2834799;	;pmid	1499772	3569709	2774954	1870618	1383732	12732908	1582888	2900737;	;reaxys	635779
chebi:18313		chebi:14310	chebi:12948	chebi:27113	chebi:16839	chebi:20962	chebi:9719	chebi:4148	chebi:12310	chebi:20969		alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide		Gal-alpha1->4LacCer	an alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphing-4-enine	Gb3Cer	Gal-alpha1->4Gal-beta1->4Glc-beta1->1'Cer	alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide	Burkitt's lymphoma antigen, bla-CD77	alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	C37H66NO18R	globotriaosylceramide	N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	Globotriosylceramide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O	827.95040	Trihexosylceramide	D-Galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide	Gb3	globotrihexosylceramide	alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		chebi:36508		cas	71965-57-6;	;kegg	C04737	G00093;	;pmid	20424866	16120140	18810447	2500499	2120125	21376640	21252262	19655181	12227795	11437603	11946769	11525645	20623712	7841803	2456994	18176841	15113548	17258170	2960671	1528196	17674039;	;formula	C37H66NO18R;	;metacyc	D-GALACTOSYL-14-D-GALACTOSYL-14-D-
chebi:126370				1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-methylsulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-butanone		CCCC(=O)N1CC2(CN(C2)S(=O)(=O)C)C3=C([C@H]1CO)NC4=C3C=CC(=C4)OC	421.512	InChI=1S/C20H27N3O5S/c1-4-5-17(25)23-12-20(10-22(11-20)29(3,26)27)18-14-7-6-13(28-2)8-15(14)21-19(18)16(23)9-24/h6-8,16,21,24H,4-5,9-12H2,1-3H3/t16-/m1/s1	XMVIRUQNBREFSZ-MRXNPFEDSA-N	C20H27N3O5S				lincs	LSM-37935;	;formula	C20H27N3O5S
chebi:94079				2-[(4-methoxyphenyl)sulfonyl-methylamino]acetic acid		CN(CC(=O)O)S(=O)(=O)C1=CC=C(C=C1)OC	C10H13NO5S	259.280	AVGHWDMNPUHFBQ-UHFFFAOYSA-N	InChI=1S/C10H13NO5S/c1-11(7-10(12)13)17(14,15)9-5-3-8(16-2)4-6-9/h3-6H,7H2,1-2H3,(H,12,13)		chebi:35358		lincs	LSM-4684;	;formula	C10H13NO5S
chebi:101186				1-cyclohexyl-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4	550.733	InChI=1S/C32H46N4O4/c1-23-20-36(18-17-25-11-7-5-8-12-25)24(2)22-40-29-16-15-27(34-32(38)33-26-13-9-6-10-14-26)19-28(29)31(37)35(3)21-30(23)39-4/h5,7-8,11-12,15-16,19,23-24,26,30H,6,9-10,13-14,17-18,20-22H2,1-4H3,(H2,33,34,38)/t23-,24-,30-/m1/s1	ONZMGLOOFFOJCP-BOYVUMAVSA-N	C32H46N4O4		chebi:24995		lincs	LSM-12555;	;formula	C32H46N4O4
chebi:39014				(S)-sec-butylbenzene		134.21816	[(1S)-1-methylpropyl]benzene	InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1	(S)-(1-methylpropyl)-benzene	ZJMWRROPUADPEA-VIFPVBQESA-N	C10H14	CC[C@H](C)c1ccccc1		chebi:35097		beilstein	2410138	4655611;	;cas	5787-28-0;	;formula	C10H14
chebi:28499		chebi:6100	chebi:24944	chebi:43598		kaempferol		3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one	IYRMWMYZSQPJKC-UHFFFAOYSA-N	Rhamnolutein	InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H	Trifolitin	Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O	Nimbecetin	Robigenin	4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-Trihydroxyflavonol	Rhamnolutin	286.23630	5,7,4'-trihydroxyflavonol	campherol	Populnetin	Kaempferol	Indigo yellow	C15H10O6	3,4',5,7-Tetrahydroxyflavone	Pelargidenolon	Kaempherol	C.I. 75640	Kampherol	Swartziol	Kempferol		chebi:28802	chebi:52267		wikipedia	kaempferol;	;lincs	LSM-5304;	;kegg	C05903;	;formula	C15H10O6;	;lipid_maps_instance	LMPK12110003;	;beilstein	304401;	;metacyc	CPD1F-90;	;knapsack	C00004565;	;pmid	15234754	17426744	12592675;	;cas	520-18-3;	;pdbechem	KMP;	;hmdb	HMDB05801;	;drugbank	DB01852;	;reaxys	304401
chebi:103026				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C23H35N3O5/c1-7-21(27)24-17-9-10-19-18(11-17)23(29)25(5)13-20(30-6)15(3)12-26(22(28)8-2)16(4)14-31-19/h9-11,15-16,20H,7-8,12-14H2,1-6H3,(H,24,27)/t15-,16+,20+/m1/s1	C23H35N3O5	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC)C	433.542	ILJGMXMVVDGLNM-GUXCAODWSA-N		chebi:24995		lincs	LSM-14372;	;formula	C23H35N3O5
chebi:73622				beta-hydroxywybutosine 5'-monophosphate		methyl 4-[4,6-dimethyl-9-oxo-3-(5-O-phosphono-beta-D-ribofuranosyl)-4,9-dihydro-3H-imidazo[1,2-a]purin-7-yl]-N-(methoxycarbonyl)-L-threoninate	3-hydroxywybutosine	MVCRZALXJBDOKF-JPZHCBQBSA-N	604.46110	COC(=O)N[C@@H](C(O)Cc1c(C)nc2n(C)c3n(cnc3c(=O)n12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)OC	OHyW	C21H29N6O13P	hydroxywybutosine	InChI=1S/C21H29N6O13P/c1-8-9(5-10(28)12(19(32)37-3)24-21(33)38-4)27-17(31)13-16(25(2)20(27)23-8)26(7-22-13)18-15(30)14(29)11(40-18)6-39-41(34,35)36/h7,10-12,14-15,18,28-30H,5-6H2,1-4H3,(H,24,33)(H2,34,35,36)/t10?,11-,12+,14-,15-,18-/m1/s1		chebi:23003	chebi:25248		pmid	20739293	23073221	20972222	23417961;	;formula	C21H29N6O13P
chebi:124785				N-(2-aminophenyl)-4-[[[(2S,3R)-9-[[cyclopropyl(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		YCMQTTLPFMFYTR-ULIDOWHDSA-N	613.748	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO	InChI=1S/C35H43N5O5/c1-22-18-40(23(2)21-41)33(42)17-27-16-28(37-34(43)26-12-13-26)14-15-31(27)45-32(22)20-39(3)19-24-8-10-25(11-9-24)35(44)38-30-7-5-4-6-29(30)36/h4-11,14-16,22-23,26,32,41H,12-13,17-21,36H2,1-3H3,(H,37,43)(H,38,44)/t22-,23-,32-/m1/s1	C35H43N5O5		chebi:22702		lincs	LSM-36227;	;formula	C35H43N5O5
chebi:100031				2-[(3S,6aS,8S,10aS)-1-[cyclopentyl(oxo)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide		InChI=1S/C19H32N2O5/c1-20(2)18(23)9-15-7-8-16-17(26-15)12-25-11-14(22)10-21(16)19(24)13-5-3-4-6-13/h13-17,22H,3-12H2,1-2H3/t14-,15-,16-,17+/m0/s1	C19H32N2O5	CN(C)C(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2C(=O)C3CCCC3)O	368.469	XUIBJKJBLJUMMA-LUKYLMHMSA-N				lincs	LSM-11410;	;formula	C19H32N2O5
chebi:51996				perchlorofulvalene		KWINUFZNQMNMJP-UHFFFAOYSA-N	1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachloro-2,4-cyclopentadiene-1-ylidene)-1,3-cyclopentadiene	octachlorobicyclopentadienylidene	octachlorofulvalene	InChI=1S/C10Cl8/c11-3-1(4(12)8(16)7(3)15)2-5(13)9(17)10(18)6(2)14	octachloropentafulvalene	C10Cl8	2,2',3,3',4,4',5,5'-octachlorobi-2,4-cyclopentadiene-1-ylidene	ClC1=C(Cl)C(C(Cl)=C1Cl)=C1C(Cl)=C(Cl)C(Cl)=C1Cl	2,2',3,3',4,4',5,5'-octachlorobi-2,4-cyclopentadien-1-ylidene	1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachloro-2,4-cyclopentadien-1-ylidene)-1,3-cyclopentadiene	2,2',3,3',4,4',5,5'-octachloro-1,1'-bi(cyclopenta-2,4-dien-1-ylidene)	403.73100				beilstein	2059601;	;cas	6298-65-3;	;gmelin	488390;	;formula	C10Cl8
chebi:8646				Purpurin 1-methyl ether		Purpurin 1-methyl ether	270.237	NLORVHQRZMJFEZ-UHFFFAOYSA-N	COc1c(O)cc(O)c2C(=O)c3ccccc3C(=O)c12	InChI=1S/C15H10O5/c1-20-15-10(17)6-9(16)11-12(15)14(19)8-5-3-2-4-7(8)13(11)18/h2-6,16-17H,1H3	C15H10O5		chebi:37484		cas	94099-66-8;	;kegg	C10397;	;knapsack	C00002858;	;formula	C15H10O5
chebi:99842				LSM-11221		InChI=1S/C29H35N3O5/c1-31-19-26-25(35-3)13-12-23(37-26)14-15-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23-,25+,26+/m1/s1	DIIJYNJFSHJSFY-OSNGURLVSA-N	CN1C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	505.606	C29H35N3O5		chebi:24995		lincs	LSM-11221;	;formula	C29H35N3O5
chebi:63605				ixabepilone		506.69800	[H][C@]12C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]1(C)O2)C(\\C)=C\\c1csc(C)n1	InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1	FABUFPQFXZVHFB-PVYNADRNSA-N	C27H42N2O5S	Azaepothilone B	Aza-epothilone B	ixabepilone	BMS-247550		chebi:55380	chebi:32955	chebi:24995		wikipedia	Ixabepilone;	;kegg	D04645;	;formula	C27H42N2O5S;	;cas	219989-84-1;	;drugbank	DB04845;	;pmid	21789152	21262849	21463144	20978949	22115851	22133291	21665133	21937232	21598243	21585248	22098334	20215481	21554041	21128114	21494397;	;reaxys	8811748
chebi:88417				PI(16:0/22:4(7Z,10Z,13Z,16Z))		[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	Phosphatidylinositol(16:0/22:4n6)	1-Palmitoyl-2-adrenoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(16:0/22:4)	PI(16:0/22:4n6)	PIno(16:0/22:4w6)	[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(hexadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(16:0/22:4n6)	PIno(38:4)	Phosphatidylinositol(38:4)	1-Hexadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	QMHVKCZBZGFKNG-YXXNRDSMSA-N	InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,39,42-47,50-54H,3-10,12,14-16,19,22-23,25,27-38H2,1-2H3,(H,55,56)/b13-11-,18-17-,21-20-,26-24-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	PI(38:4)	Phosphatidylinositol(16:0/22:4w6)	PIno(16:0/22:4)	C47H83O13P	887.130	PI(16:0/22:4)	PI(16:0/22:4w6)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09794;	;metacyc	Phosphatidylinositols;	;formula	C47H83O13P;	;pmid	20671299
chebi:82959				N-hexanoylsphingosine 1-phosphate(2-)		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(=O)CCCCC	N-hexanoylsphing-4-enine 1-phosphate	C24H46NO6P	InChI=1S/C24H48NO6P/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(26)22(21-31-32(28,29)30)25-24(27)20-17-6-4-2/h18-19,22-23,26H,3-17,20-21H2,1-2H3,(H,25,27)(H2,28,29,30)/p-2/b19-18+/t22-,23+/m0/s1	UHXNGRCUFWVQPN-QFWQFVLDSA-L	(2S,3R,4E)-2-(hexanoylamino)-3-hydroxyoctadec-4-en-1-yl phosphate	475.60000	CerP(d18:1/6:0)		chebi:57674		pmid	15939762;	;formula	C24H46NO6P
chebi:39196				1,3,5-trithiane		InChI=1S/C3H6S3/c1-4-2-6-3-5-1/h1-3H2	sym-trithiane	C1SCSCS1	C3H6S3	1,3,5-Trithian	trimethylene trisulfide	138.27774	trithioformaldehyde	s-trithiane	1,3,5-trithiane	thioform	LORRLQMLLQLPSJ-UHFFFAOYSA-N	1,3,5-trithiacyclohexane	sym-Trithian		chebi:39195		cas	291-21-4;	;beilstein	79834;	;gmelin	26380;	;formula	C3H6S3
chebi:78851				ascr#13		asc-DeltaC8	288.33680	7R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-octenoic acid	C14H24O6	OZXQOEFFYWNZJI-UYWLPYIRSA-N	(2E,7R)-7-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]oct-2-enoic acid	C[C@H](CCC\\C=C\\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	InChI=1S/C14H24O6/c1-9(6-4-3-5-7-13(17)18)19-14-12(16)8-11(15)10(2)20-14/h5,7,9-12,14-16H,3-4,6,8H2,1-2H3,(H,17,18)/b7-5+/t9-,10+,11-,12-,14-/m1/s1		chebi:79020		smid	ascr%2313%0D;	;cas	1355681-45-6;	;pmid	22239548;	;formula	C14H24O6;	;reaxys	22233389
chebi:73584				Leu-Met		L-leucyl-L-methionine	L-Leu-L-Met	InChI=1S/C11H22N2O3S/c1-7(2)6-8(12)10(14)13-9(11(15)16)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1	Leucylmethionine	L-M	LM	CSCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(O)=O	NTISAKGPIGTIJJ-IUCAKERBSA-N	C11H22N2O3S	262.36900		chebi:46761		cas	36077-39-1;	;hmdb	HMDB28935;	;reaxys	2731630;	;formula	C11H22N2O3S
chebi:98217				2-[(2R,4aR,12aS)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide		C33H40N6O6	616.709	JZQJXXSKGFWMTL-HLBHGXTFSA-N	InChI=1S/C33H40N6O6/c1-20-31(21(2)45-37-20)36-33(42)35-23-9-12-28-26(15-23)32(41)38(3)27-11-10-25(44-29(27)19-43-28)16-30(40)34-24-13-14-39(18-24)17-22-7-5-4-6-8-22/h4-9,12,15,24-25,27,29H,10-11,13-14,16-19H2,1-3H3,(H,34,40)(H2,35,36,42)/t24-,25+,27+,29+/m0/s1	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@@H](CC[C@@H](O4)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6)N(C3=O)C				lincs	LSM-9596;	;formula	C33H40N6O6
chebi:92279				4-iodobenzoic acid [1-(2-thiazolyl)ethylideneamino] ester		C12H9IN2O2S	InChI=1S/C12H9IN2O2S/c1-8(11-14-6-7-18-11)15-17-12(16)9-2-4-10(13)5-3-9/h2-7H,1H3	372.183	CC(=NOC(=O)C1=CC=C(C=C1)I)C2=NC=CS2	IVTPEBQGBIHMKX-UHFFFAOYSA-N				lincs	LSM-2335;	;formula	C12H9IN2O2S
chebi:117008				4-(3,4-dimethoxyphenyl)-2-thiophen-2-ylthiazole		HUIMOYYPZDEASW-UHFFFAOYSA-N	InChI=1S/C15H13NO2S2/c1-17-12-6-5-10(8-13(12)18-2)11-9-20-15(16-11)14-4-3-7-19-14/h3-9H,1-2H3	COC1=C(C=C(C=C1)C2=CSC(=N2)C3=CC=CS3)OC	303.402	C15H13NO2S2		chebi:51681		lincs	LSM-28456;	;formula	C15H13NO2S2
chebi:26189				polyketone		polyketones		chebi:17087		
chebi:94392				3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthrenyl]-1-propanol		InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3	C26H30Cl2F3NO	CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O	500.425	FOHHNHSLJDZUGQ-UHFFFAOYSA-N				lincs	LSM-5072;	;formula	C26H30Cl2F3NO
chebi:82092				Mexacarbate		YNEVBPNZHBAYOA-UHFFFAOYSA-N	C12H18N2O2	InChI=1S/C12H18N2O2/c1-8-6-10(16-12(15)13-3)7-9(2)11(8)14(4)5/h6-7H,1-5H3,(H,13,15)	CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1	222.28350	Zectran				cas	315-18-4;	;kegg	C18952;	;formula	C12H18N2O2
chebi:9165				Sirodesmin H		ITMLCHOGYDYPNT-OQIMMBKLSA-N	454.496	C[C@H]1O[C@]2(C[C@H]3N4C(=O)[C@@]5(CO)S[C@]4(C[C@@]3(O)[C@@H]2OC(C)=O)C(=O)N5C)C(=O)C1(C)C	InChI=1S/C20H26N2O8S/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3/t9-,11-,13+,17+,18-,19-,20-/m1/s1	Sirodesmin H	C20H26N2O8S				cas	64542-78-5;	;kegg	C10617;	;knapsack	C00002362;	;formula	C20H26N2O8S
chebi:1301				(22S)-22-hydroxycholesterol		(3beta,22S)-Cholest-5-ene-3,22-diol	(22S)-cholest-5-ene-3beta,22-diol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)CCC(C)C	RZPAXNJLEKLXNO-QUOSNDFLSA-N	402.65294	C27H46O2	InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1	(22S)-22-hydroxycholesterol				cas	22348-64-7;	;formula	C27H46O2
chebi:7520				Nepodin		Nepodin	216.233	Musizin	C13H12O3	CC(=O)c1c(C)cc2cccc(O)c2c1O	InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3	DMLHPCALHMPJHS-UHFFFAOYSA-N				cas	3785-24-8;	;kegg	C09954;	;knapsack	C00003007;	;formula	C13H12O3
chebi:37252				(E)-hexadec-2-enoic acid		CCCCCCCCCCCCC\\C=C\\C(O)=O	trans-2-hexadecenoic acid	(2E)-hexadecenoic acid	trans-hexadec-2-enoic acid	ZVRMGCSSSYZGSM-CCEZHUSRSA-N	C16H30O2	254.40820	trans-Delta(2)-hexadecenoic acid	Gaidic acid	t-2-hexadecenoic acid	2-palmitoleic acid	2-trans-hexadecenoic acid	InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/b15-14+	(2E)-hexadec-2-enoic acid	t-16:1D2	(E)-2-hexadecenoic acid		chebi:24548	chebi:79020		pmid	5929358;	;hmdb	HMDB10735;	;formula	C16H30O2;	;lipid_maps_instance	LMFA01030054;	;beilstein	1708187;	;reaxys	1708187;	;metacyc	CPD-9768
chebi:87060				3beta-hydroxylanost-8-en-32-al		32-Oxo-24,25-dihydrolanosterol	InChI=1S/C30H50O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h19-22,25-26,32H,8-18H2,1-7H3/t21-,22-,25+,26+,28-,29-,30-/m1/s1	4,4-Dimethyl-14alpha-formyl-5alpha-cholesta-8-en-3beta-ol	3-beta-Hydroxylanost-8-en-32-aldehyde	C30H50O2	CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3	4,4-dimethyl-14alpha-formyl-5alpha-cholest-8-en-3beta-ol	(3beta)-3-hydroxylanost-8-en-30-al	442.71680	Lanosten-3-ol-32-al	MKMLAQLNFVFNRK-PUXRVUTHSA-N		chebi:131565	chebi:35348		hmdb	HMDB12159;	;formula	C30H50O2;	;lipid_maps_instance	LMST01010223;	;cas	59200-40-7;	;metacyc	CPD-8608;	;reaxys	4823339;	;pmid	2611935
chebi:100880				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		454.516	C25H30N2O6	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)COC	ALLGXHRZPBERLG-ITTMOLIUSA-N	InChI=1S/C25H30N2O6/c1-15(16-6-4-3-5-7-16)26-23(29)12-18-11-20-19-10-17(27-24(30)14-31-2)8-9-21(19)33-25(20)22(13-28)32-18/h3-10,15,18,20,22,25,28H,11-14H2,1-2H3,(H,26,29)(H,27,30)/t15-,18+,20+,22-,25-/m1/s1				lincs	LSM-12254;	;formula	C25H30N2O6
chebi:74878				Trp-Tyr		WY	tryptophyltyrosine	367.39840	L-tryptophyl-L-tyrosine	L-Trp-L-Tyr	Tryptophyl-Tyrosine	N-L-Tryptophyl-L-tyrosine	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	InChI=1S/C20H21N3O4/c21-16(10-13-11-22-17-4-2-1-3-15(13)17)19(25)23-18(20(26)27)9-12-5-7-14(24)8-6-12/h1-8,11,16,18,22,24H,9-10,21H2,(H,23,25)(H,26,27)/t16-,18-/m0/s1	C20H21N3O4	TYYLDKGBCJGJGW-WMZOPIPTSA-N		chebi:46761		cas	19653-76-0;	;hmdb	HMDB29095;	;reaxys	4212563;	;formula	C20H21N3O4
chebi:17469		chebi:7244	chebi:21667	chebi:12588		N-adenylylanthranilic acid		C17H19N6O8P	N-Adenylylanthranilate	VRPRDYILQKJWNN-XNIJJKJLSA-N	InChI=1S/C17H19N6O8P/c18-14-11-15(20-6-19-14)23(7-21-11)16-13(25)12(24)10(31-16)5-30-32(28,29)22-9-4-2-1-3-8(9)17(26)27/h1-4,6-7,10,12-13,16,24-25H,5H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/t10-,12-,13-,16-/m1/s1	2-[N-(5'-adenylyl)amino]benzoic acid	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)Nc2ccccc2C(O)=O)[C@@H](O)[C@H]1O	466.34216	5'-O-{[(2-carboxyphenyl)amino](hydroxy)phosphoryl}adenosine				kegg	C03293;	;formula	C17H19N6O8P
chebi:88178				nuclear fast red		C1=CC=CC2=C1C(C3=C(C2=O)C(=C(C(=C3N)O)S([O-])(=O)=O)O)=O.[Na+]	calcium red	sodium 4-amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate	IFSXZLJQEKGQAF-UHFFFAOYSA-M	357.272	C.I. 60760	InChI=1S/C14H9NO7S.Na/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16;/h1-4,18-19H,15H2,(H,20,21,22);/q;+1/p-1	C14H8NNaO7S	Helio fast rubin BBL	Kernechtrot				cas	6409-77-4;	;reaxys	20093893;	;formula	C14H8NNaO7S
chebi:91838				2-[(4-phenylphenyl)sulfonylamino]pentanedioic acid		363.387	C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)NC(CCC(=O)O)C(=O)O	C17H17NO6S	IQGHPUPMOUUHPP-UHFFFAOYSA-N	InChI=1S/C17H17NO6S/c19-16(20)11-10-15(17(21)22)18-25(23,24)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15,18H,10-11H2,(H,19,20)(H,21,22)				lincs	LSM-1757;	;formula	C17H17NO6S
chebi:123240				2-methoxy-5-propan-2-yl-N-(2-pyridinyl)benzenesulfonamide		WNAQXBSCHKSRNI-UHFFFAOYSA-N	C15H18N2O3S	306.382	InChI=1S/C15H18N2O3S/c1-11(2)12-7-8-13(20-3)14(10-12)21(18,19)17-15-6-4-5-9-16-15/h4-11H,1-3H3,(H,16,17)	CC(C)C1=CC(=C(C=C1)OC)S(=O)(=O)NC2=CC=CC=N2		chebi:35358		lincs	LSM-34682;	;formula	C15H18N2O3S
chebi:109404				2-[[2-(4-chlorophenoxy)-1-oxoethyl]hydrazo]-N-(2-methoxy-5-methylphenyl)-2-oxoacetamide		MJAYKSVSWMXNOV-UHFFFAOYSA-N	CC1=CC(=C(C=C1)OC)NC(=O)C(=O)NNC(=O)COC2=CC=C(C=C2)Cl	C18H18ClN3O5	InChI=1S/C18H18ClN3O5/c1-11-3-8-15(26-2)14(9-11)20-17(24)18(25)22-21-16(23)10-27-13-6-4-12(19)5-7-13/h3-9H,10H2,1-2H3,(H,20,24)(H,21,23)(H,22,25)	391.806		chebi:22475		lincs	LSM-20802;	;formula	C18H18ClN3O5
chebi:104358				1-(3-fluorophenyl)-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C27H37FN4O4/c1-6-12-32-15-18(2)25(35-5)16-31(4)26(33)23-14-22(10-11-24(23)36-17-19(32)3)30-27(34)29-21-9-7-8-20(28)13-21/h7-11,13-14,18-19,25H,6,12,15-17H2,1-5H3,(H2,29,30,34)/t18-,19+,25+/m0/s1	ACQKEKFFNOLIKU-OSWQYVSFSA-N	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C	500.607	C27H37FN4O4		chebi:24995		lincs	LSM-15723;	;formula	C27H37FN4O4
chebi:63446				cubebol		InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14+,15-/m1/s1	(3S,3aR,3bR,4S,7R,7aR)-3,7-dimethyl-4-(propan-2-yl)octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol	cubeb camphor	C15H26O	222.36630	(-)-(1R,4S,5R,6R,7S,10R)-7-isopropyl-4,10-dimethyl-tricyclo[4.4.0.0(1,5)]decan-4-ol	(1R,4S,5R,6R,7S,10R)-7-isopropyl-4,10-dimethyl-tricyclo[4.4.0.0(1,5)]decan-4-ol	[H][C@]12[C@@H](CC[C@@H](C)[C@]11CC[C@](C)(O)[C@]21[H])C(C)C	KONGRWVLXLWGDV-BYGOPZEFSA-N	(-)-cubebol	cubebol		chebi:26878		cas	23445-02-5;	;patent	US7790426	EP2365070;	;pmid	19691071	20419721	20063852;	;formula	C15H26O
chebi:127246				4-[[[(2S,3R)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	DHFYMYKOVLGPGL-LGVUCKNBSA-N	C31H42N4O6	InChI=1S/C31H42N4O6/c1-20-16-35(21(2)19-36)29(37)25-10-7-11-26(33-31(40)32-24-8-5-4-6-9-24)28(25)41-27(20)18-34(3)17-22-12-14-23(15-13-22)30(38)39/h7,10-15,20-21,24,27,36H,4-6,8-9,16-19H2,1-3H3,(H,38,39)(H2,32,33,40)/t20-,21-,27-/m1/s1	566.690		chebi:22723		lincs	LSM-38806;	;formula	C31H42N4O6
chebi:70077				Stachyline C		(2S)-1-[4-(2-hydroxyethyl)phenoxy]-3-methylbut-3-en-2-ol	CC(=C)[C@H](O)COc1ccc(CCO)cc1	XOKNJGSBLIKARH-CYBMUJFWSA-N	C13H18O3	InChI=1S/C13H18O3/c1-10(2)13(15)9-16-12-5-3-11(4-6-12)7-8-14/h3-6,13-15H,1,7-9H2,2H3/t13-/m1/s1	222.28020		chebi:30879		pmid	21162532;	;formula	C13H18O3
chebi:10070				Xanthoxylin		COc1cc(O)c(C(C)=O)c(OC)c1	FBUBVLUPUDBFME-UHFFFAOYSA-N	Xanthoxylin	196.200	C10H12O4	InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3		chebi:33308		cas	90-24-4;	;lincs	LSM-2254;	;kegg	C10726;	;knapsack	C00002710;	;formula	C10H12O4
chebi:110283				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(3-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C25H29N3O5	451.516	MRXIFVFTBXIAKP-DPQLKAKJSA-N	InChI=1S/C25H29N3O5/c29-14-22-25-20(10-18(32-22)11-23(30)27-13-16-2-1-7-26-12-16)19-9-17(5-6-21(19)33-25)28-24(31)8-15-3-4-15/h1-2,5-7,9,12,15,18,20,22,25,29H,3-4,8,10-11,13-14H2,(H,27,30)(H,28,31)/t18-,20+,22-,25-/m1/s1	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CN=CC=C5				lincs	LSM-21732;	;formula	C25H29N3O5
chebi:105279				N-(4-methoxyphenyl)carbamic acid (9-fluorenylideneamino) ester		MCEKMHPPYCOROC-UHFFFAOYSA-N	C21H16N2O3	COC1=CC=C(C=C1)NC(=O)ON=C2C3=CC=CC=C3C4=CC=CC=C42	344.364	InChI=1S/C21H16N2O3/c1-25-15-12-10-14(11-13-15)22-21(24)26-23-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-13H,1H3,(H,22,24)				lincs	LSM-16642;	;formula	C21H16N2O3
chebi:59200				(2xi)-D-gluco-heptonate		(2xi)-D-glycero-D-gulo-heptonate	225.17330	(2xi)-D-glycero-D-ido-heptonate	(2xi)-D-glycero-D-gulo-heptonate(1-)	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O	(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate	(2xi)-D-gluco-heptonate	C7H13O8	InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/p-1/t2-,3-,4+,5-,6?/m1/s1	KWMLJOLKUYYJFJ-GASJEMHNSA-M	(2xi)-D-glycero-D-ido-heptonate(1-)		chebi:33721	chebi:35757		formula	C7H13O8
chebi:94883				1-cyclohexyl-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO	ZVGZXOHQIINXMB-PBDKAQRYSA-N	602.744	C30H42N4O7S	InChI=1S/C30H42N4O7S/c1-20-17-34(21(2)19-35)29(36)25-11-8-12-26(32-30(37)31-22-9-6-5-7-10-22)28(25)41-27(20)18-33(3)42(38,39)24-15-13-23(40-4)14-16-24/h8,11-16,20-22,27,35H,5-7,9-10,17-19H2,1-4H3,(H2,31,32,37)/t20-,21+,27-/m1/s1		chebi:35358		lincs	LSM-6102;	;formula	C30H42N4O7S
chebi:48854		chebi:9344	chebi:26837		sulfurous acid		acide sulfureux	H2SO3	Sulfite	dihydrogen trioxosulfate	sulfurous acid	82.08008	LSNNMFCWUKXFEE-UHFFFAOYSA-N	trioxosulfuric acid	schweflige Saeure	InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)	dihydroxidooxidosulfur	Sulfurous acid	OS(O)=O	sulphurous acid	acido sulfuroso	H2O3S	S(O)(OH)2	[SO(OH)2]				um-bbd_compid	c0348;	;pdbechem	SO3;	;kegg	C00094;	;gmelin	1458;	;formula	82.08008	H2O3S;	;cas	7782-99-2;	;knapsack	C00019662
chebi:7033				Muscapurpurin		InChI=1S/C18H14N2O10/c21-14(22)9-3-7(4-10(19-9)15(23)24)1-2-20-11(16(25)26)5-8-6-12(17(27)28)30-18(29)13(8)20/h1-3,6,10-11H,4-5H2,(H4,21,22,23,24,25,26,27,28)/t10-,11-/m0/s1	Muscapurpurin	KAUZSNIDLZSFSR-QWRGUYRKSA-N	418.312	C18H14N2O10	OC(=O)[C@@H]1CC(=C\\C=[N+]2/[C@@H](Cc3cc(oc(=O)c23)C(O)=O)C([O-])=O)/C=C(N1)C(O)=O				cas	12624-19-0;	;kegg	C08563;	;knapsack	C00001602;	;formula	C18H14N2O10
chebi:63300				osmoregulated periplasmic glucan		periplasmic glucans	periplasmic glucan	OPGs	OPG		chebi:37163		pmid	20044947
chebi:105958				N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]-4-methoxybenzohydrazide		335.383	YLTHTTDLKLECTK-UHFFFAOYSA-N	InChI=1S/C14H17N5O3S/c1-9-15-18-14(19(9)2)23-8-12(20)16-17-13(21)10-4-6-11(22-3)7-5-10/h4-7H,8H2,1-3H3,(H,16,20)(H,17,21)	C14H17N5O3S	CC1=NN=C(N1C)SCC(=O)NNC(=O)C2=CC=C(C=C2)OC		chebi:22723		lincs	LSM-17319;	;formula	C14H17N5O3S
chebi:101724				LSM-13086		DIIJYNJFSHJSFY-PZXVYJQKSA-N	CN1C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	InChI=1S/C29H35N3O5/c1-31-19-26-25(35-3)13-12-23(37-26)14-15-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23+,25-,26-/m1/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-13086;	;formula	C29H35N3O5
chebi:81270				Magnoloside C		GICILYIKUQJYMI-QPJJXVBHSA-N	C41H56O25	InChI=1S/C41H56O25/c1-15-26(49)29(52)32(55)39(60-15)66-37-36(64-25(48)7-4-16-2-5-18(44)20(46)10-16)28(51)24(63-41(37)58-9-8-17-3-6-19(45)21(47)11-17)14-59-38-34(57)31(54)35(23(13-43)62-38)65-40-33(56)30(53)27(50)22(12-42)61-40/h2-7,10-11,15,22-24,26-47,49-57H,8-9,12-14H2,1H3/b7-4+	CC1OC(OC2C(OCCc3ccc(O)c(O)c3)OC(COC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2OC(=O)\\C=C\\c2ccc(O)c(O)c2)C(O)C(O)C1O	948.86830				kegg	C17680;	;formula	C41H56O25
chebi:616459				carbamimidoylazanium						formula	
chebi:115934				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		441.544	C20H31N3O6S	KEAMYVMGHPITQJ-PJIJBLCYSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C	InChI=1S/C20H31N3O6S/c1-13-10-23(30(6,26)27)14(2)12-29-18-9-16(21-15(3)24)7-8-17(18)20(25)22(4)11-19(13)28-5/h7-9,13-14,19H,10-12H2,1-6H3,(H,21,24)/t13-,14-,19-/m1/s1		chebi:24995		lincs	LSM-27391;	;formula	C20H31N3O6S
chebi:47440				(2S)-2-[(3S)-3-\{[(6-chloronaphthalen-2-yl)sulfonyl]amino\}-2-oxopyrrolidin-1-yl]-N-(1-methylethyl)-N-\{2-[(methylsulfonyl)amino]ethyl\}propanamide		InChI=1S/C23H31ClN4O6S2/c1-15(2)27(12-10-25-35(4,31)32)22(29)16(3)28-11-9-21(23(28)30)26-36(33,34)20-8-6-17-13-19(24)7-5-18(17)14-20/h5-8,13-16,21,25-26H,9-12H2,1-4H3/t16-,21-/m0/s1	559.10030	1-PYRROLIDINEACETAMIDE, 3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-ALPHA-METHYL-N-(1-METHYLETHYL)-N-[2-[(METHYLSULFONYL)AMINO]ETHYL]-2-OXO-, (ALPHAS,3S)-	MTIPCPPIOZUMIV-KKSFZXQISA-N	(2S)-2-[(3S)-3-{[(6-chloronaphthalen-2-yl)sulfonyl]amino}-2-oxopyrrolidin-1-yl]-N-(1-methylethyl)-N-{2-[(methylsulfonyl)amino]ethyl}propanamide	[H]N(C([H])([H])C([H])([H])N(C(=O)[C@@]([H])(N1C(=O)[C@@]([H])(N([H])S(=O)(=O)c2c([H])c([H])c3c([H])c(Cl)c([H])c([H])c3c2[H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])S(=O)(=O)C([H])([H])[H]	C23H31ClN4O6S2		chebi:35358	chebi:74223		pdbechem	GSJ;	;formula	C23H31ClN4O6S2
chebi:93932				1-[2-(4-methylphenyl)-3-indolizinyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethanone		C20H17N3OS2	379.501	ZLBVSLMDMBJJSR-UHFFFAOYSA-N	InChI=1S/C20H17N3OS2/c1-13-6-8-15(9-7-13)17-11-16-5-3-4-10-23(16)19(17)18(24)12-25-20-22-21-14(2)26-20/h3-11H,12H2,1-2H3	CC1=CC=C(C=C1)C2=C(N3C=CC=CC3=C2)C(=O)CSC4=NN=C(S4)C				lincs	LSM-4511;	;formula	C20H17N3OS2
chebi:109047				9-ethyl-3-carbazolecarboxaldehyde oxime		FTCBKTWYMQRPFV-UHFFFAOYSA-N	C15H14N2O	InChI=1S/C15H14N2O/c1-2-17-14-6-4-3-5-12(14)13-9-11(10-16-18)7-8-15(13)17/h3-10,18H,2H2,1H3	CCN1C2=C(C=C(C=C2)C=NO)C3=CC=CC=C31	238.285				lincs	LSM-20445;	;formula	C15H14N2O
chebi:32263				Trimethylcetylammonium pentachlorophenate		C19H42N.C6Cl5O	Trimethylcetylammonium pentachlorophenate				cas	87-76-3;	;kegg	D01556;	;formula	C19H42N.C6Cl5O
chebi:2691				isoamyl nitrite		Nitramyl	nitrous acid, 3-methylbutyl ester	Pentyl nitrite	117.14638	Amilnitrite	C5H11NO2	3-methylbutanol nitrite	InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3	IPN	Amyl nitrosum	3-methylbutyl nitrite	CC(C)CCON=O	Amyl nitrite I	3-Methylbutyl nitrite	OWFXIOWLTKNBAP-UHFFFAOYSA-N	isopentyl nitrite	Isoamyl nitrite	nitrous acid, isopentyl ester				beilstein	969510;	;kegg	D00517	C07457;	;formula	C5H11NO2;	;gmelin	164559;	;cas	110-46-3;	;drugbank	DB01612
chebi:75456				2-stearoylglycerol		glycerol monostearate	InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h20,22-23H,2-19H2,1H3	2-octadecanoyloxy-propane-1,3-diol	2-stearoyloxy-propane-1,3-diol	1,3-dihydroxypropan-2-yl octadecanoate	glycerine monostearate	2-stearoylglycerol	YQEMORVAKMFKLG-UHFFFAOYSA-N	C21H42O4	1,3-dihydroxypropan-2-yl stearate	MG (0:0/18:0/0:0)	2-octadecanoylglycerol	358.55580	CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO		chebi:17389		cas	621-61-4;	;patent	CN101416677	WO2005053622;	;reaxys	1799576;	;formula	C21H42O4;	;pmid	2397244
chebi:74242				phosphatidylinositol 38:6(1-)		PI 38:6	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	phosphatidylinositol(38:6)	PI(38:6)	C47H78O13P		chebi:57880		formula	C47H78O13P
chebi:9419				Taxodione		314.419	Taxodione	C20H26O3	FNNZMRSRVYUVQT-AZUAARDMSA-N	CC(C)C1=CC2=CC(=O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O	InChI=1S/C20H26O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1				cas	19026-31-4;	;kegg	C09194;	;knapsack	C00003488;	;formula	C20H26O3
chebi:68506				(S)-3-ammonio-3-phenylpropanoate		(S)-3-amino-3-phenylpropanoate	(S)-3-amino-3-phenylpropanoic acid zwitterion	UJOYFRCOTPUKAK-QMMMGPOBSA-N	(3S)-3-azaniumyl-3-phenylpropanoate	C9H11NO2	165.18910	(3S)-3-ammonio-3-phenylpropanoate	(S)-beta-phenylalanine zwitterion	[NH3+][C@@H](CC([O-])=O)c1ccccc1	InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1		chebi:68527		pmid	21561099;	;formula	C9H11NO2
chebi:66219				thiazomycin		CO\\C(C)=C1\\NC(=O)[C@@H](NC(=O)c2csc(n2)-c2cc(O)c(nc2-c2csc(n2)[C@@H]2COC(=O)c3c4CO[C@@H]([C@H](NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)[C@H](O[C@H]1C[C@]2(C)OCN(C)[C@@H]2[C@H](C)O1)C(=O)OCc1cccc(n3O)c41)-c1nc(cs1)C(=O)NC(=C)C(N)=O)[C@@H](C)O	GYOHFSLEKIIJMU-UMNFMQIXSA-N	1435.52100	C61H58N14O18S5	InChI=1S/C61H58N14O18S5/c1-22(48(62)78)63-49(79)31-18-97-57(68-31)42-36(77)11-27-41(70-42)30-16-95-55(65-30)29-15-90-59(84)44-28-14-88-45(46(60(85)89-13-26-9-8-10-35(38(26)28)75(44)86)93-37-12-61(5)47(25(4)92-37)74(6)21-91-61)43(58-69-32(19-98-58)50(80)64-29)73-52(82)34-20-96-56(67-34)40(24(3)87-7)72-53(83)39(23(2)76)71-51(81)33-17-94-54(27)66-33/h8-11,16-20,23,25,29,37,39,43,45-47,76-77,86H,1,12-15,21H2,2-7H3,(H2,62,78)(H,63,79)(H,64,80)(H,71,81)(H,72,83)(H,73,82)/b40-24+/t23-,25+,29+,37+,39+,43+,45+,46+,47-,61+/m1/s1		chebi:24533		pmid	17917239;	;formula	C61H58N14O18S5;	;reaxys	12681378
chebi:108599				1-(1-naphthalenyl)piperazine		C1CN(CCN1)C2=CC=CC3=CC=CC=C32	C14H16N2	VNICFCQJUVFULD-UHFFFAOYSA-N	212.291	InChI=1S/C14H16N2/c1-2-6-13-12(4-1)5-3-7-14(13)16-10-8-15-9-11-16/h1-7,15H,8-11H2				lincs	LSM-19984;	;formula	C14H16N2
chebi:30380				tetraaqua(ethane-1,2-diamine)nickel(2+)		tetraaqua(ethane-1,2-diamine)nickel(II)	C2H16N2NiO4	tetraaqua(ethane-1,2-diamine)nickel(2+)	[Ni(en)(OH2)4](2+)	InChI=1S/C2H8N2.Ni.4H2O/c3-1-2-4;;;;;/h1-4H2;;4*1H2/q;+2;;;;	[Ni(OH2)4En](2+)	VYZQVJMBWRQERX-UHFFFAOYSA-N	[H][O]([H])[Ni++]1([O]([H])[H])([O]([H])[H])([O]([H])[H])[N]([H])([H])CC[N]1([H])[H]	190.85292				gmelin	82613;	;molbase	757;	;formula	C2H16N2NiO4
chebi:114005				(2R,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(3-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		490.638	C29H38N4O3	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@H]1CN(C)CC4=CN=CC=C4)[C@@H](C)CO	NDPUBMYQFYUKKS-VHSZZVNMSA-N	InChI=1S/C29H38N4O3/c1-21-17-33(22(2)20-34)29(35)26-14-24(12-11-23-8-5-4-6-9-23)16-31-28(26)36-27(21)19-32(3)18-25-10-7-13-30-15-25/h7,10,13-16,21-23,27,34H,4-6,8-9,17-20H2,1-3H3/t21-,22+,27+/m1/s1		chebi:35618		lincs	LSM-25437;	;formula	C29H38N4O3
chebi:72377				phosphatidylserine 46:2(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	C52H97NO10P	927.3062	PS(46:2)	PS 46:2	phosphatidylserine(46:2)		chebi:57262		formula	C52H97NO10P
chebi:85978				isavuconazonium		C35H35F2N8O5S	InChI=1S/C35H35F2N8O5S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3/q+1/t22-,23?,35+/m0/s1	717.76400	(2-{[(1-{1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-4-ium-4-yl}ethoxy)carbonyl](methyl)amino}pyridin-3-yl)methyl N-methylglycinate	Isavuconazonium ion	RSWOJTICKMKTER-QXLBVTBOSA-N	CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@@](O)([C@@H](C)c2nc(cs2)-c2ccc(cc2)C#N)c2cc(F)ccc2F)c1	BAL-8557				cas	742049-41-8;	;formula	C35H35F2N8O5S
chebi:70892				N-(2-hydroxyheptadecanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	C39H81N2O8P	737.04280	4-hydroxy-N-(2-hydroxyheptadecanoyl)-15-methylhexadecasphinganine-1-phosphocholine	NAWONNSXNHCBKL-IEICXCTKSA-N	InChI=1S/C39H81N2O8P/c1-7-8-9-10-11-12-13-14-15-16-21-24-27-30-37(43)39(45)40-35(33-49-50(46,47)48-32-31-41(4,5)6)38(44)36(42)29-26-23-20-18-17-19-22-25-28-34(2)3/h34-38,42-44H,7-33H2,1-6H3,(H-,40,45,46,47)/t35-,36+,37?,38-/m0/s1		chebi:70776		formula	C39H81N2O8P
chebi:62070				nalidixic acid anion		nalidixate anion	231.22730	nalidixate(1-)	C12H11N2O3	1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate	InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)/p-1	MHWLWQUZZRMNGJ-UHFFFAOYSA-M	CCn1cc(C([O-])=O)c(=O)c2ccc(C)nc12	nalidixate		chebi:35757		reaxys	3556893;	;formula	C12H11N2O3;	;pmid	673862	16107187	766016	10793679	375215	8893520	6283318	785214
chebi:52264				SNIR2 dye		853.82800	InChI=1S/C36H38IN3O7S2.K/c1-7-40-29-18-16-25-26(20-24(48(42,43)44)21-30(25)49(45,46)47)34(29)36(4,5)32(40)14-12-10-8-9-11-13-31-35(2,3)27-19-23(38-33(41)22-37)15-17-28(27)39(31)6;/h8-21H,7,22H2,1-6H3,(H2-,38,41,42,43,44,45,46,47);/q;+1/p-1	C36H37IKN3O7S2	potassium 3-ethyl-2-[(1E,3E,5E,7Z)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}hepta-1,3,5-trien-1-yl]-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate	potassium (2E)-3-ethyl-2-[(2E,4E,6E)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}hepta-2,4,6-trien-1-ylidene]-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate	PKNBXWHQZPZFHP-UHFFFAOYSA-M	SNIR2	[K+].CC[N+]1=C(/C=C/C=C/C=C/C=C2\\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O				formula	C36H37IKN3O7S2
chebi:108533				4-[[oxo-[4-(phenylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]methyl]amino]-1-piperidinecarboxylic acid ethyl ester		InChI=1S/C24H29N3O3S/c1-2-30-24(29)26-12-10-20(11-13-26)25-23(28)19-8-9-22-21(16-19)27(14-15-31-22)17-18-6-4-3-5-7-18/h3-9,16,20H,2,10-15,17H2,1H3,(H,25,28)	439.572	OSANRKNXFPXRGW-UHFFFAOYSA-N	C24H29N3O3S	CCOC(=O)N1CCC(CC1)NC(=O)C2=CC3=C(C=C2)SCCN3CC4=CC=CC=C4				lincs	LSM-19907;	;formula	C24H29N3O3S
chebi:120122				2-fluoro-N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]benzenesulfonamide		JUMQDWHPHZAWJD-NSISKUIASA-N	486.580	InChI=1S/C21H27FN2O6S2/c1-15-5-4-6-17(13-15)31(26,27)24-19-10-9-16(30-20(19)14-25)11-12-23-32(28,29)21-8-3-2-7-18(21)22/h2-8,13,16,19-20,23-25H,9-12,14H2,1H3/t16-,19-,20-/m1/s1	C21H27FN2O6S2	CC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3F				lincs	LSM-31565;	;formula	C21H27FN2O6S2
chebi:88762				2-Hexenoylcarnitine		InChI=1S/C13H23NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h7-8,11H,5-6,9-10H2,1-4H3/b8-7+	C(CC([O-])=O)(OC(\\C=C\\CCC)=O)C[N+](C)(C)C	Hexenoyl-L-carnitine	C13H23NO4	3-[(2E)-hex-2-enoyloxy]-4-(trimethylazaniumyl)butanoate	257.327	JUAQYRSUSCWTQK-BQYQJAHWSA-N		chebi:17387		hmdb	HMDB13161;	;pmid	24023812;	;formula	C13H23NO4
chebi:107796				4-[ethyl-(phenylmethyl)sulfamoyl]-N-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide		InChI=1S/C19H20N4O4S/c1-3-23(13-15-7-5-4-6-8-15)28(25,26)17-11-9-16(10-12-17)18(24)20-19-22-21-14(2)27-19/h4-12H,3,13H2,1-2H3,(H,20,22,24)	400.453	MDTNSUYILIPXHT-UHFFFAOYSA-N	CCN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=NN=C(O3)C	C19H20N4O4S		chebi:35358		lincs	LSM-19173;	;formula	C19H20N4O4S
chebi:57374				cyclohexa-1,5-diene-1-carbonyl-CoA(4-)		IHXBZDHPKCDGKN-TYHXJLICSA-J	869.62400	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	C28H38N7O17P3S	cyclohexa-1,5-diene-1-carbonyl-CoA	InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1		chebi:58342		formula	C28H38N7O17P3S
chebi:108299				N-cyclohexyl-2-(4-fluoro-N-[1-oxo-2-(3-thiophenyl)ethyl]anilino)-2-(4-fluorophenyl)acetamide		C1CCC(CC1)NC(=O)C(C2=CC=C(C=C2)F)N(C3=CC=C(C=C3)F)C(=O)CC4=CSC=C4	C26H26F2N2O2S	LCDTZVWYGFPOLV-UHFFFAOYSA-N	InChI=1S/C26H26F2N2O2S/c27-20-8-6-19(7-9-20)25(26(32)29-22-4-2-1-3-5-22)30(23-12-10-21(28)11-13-23)24(31)16-18-14-15-33-17-18/h6-15,17,22,25H,1-5,16H2,(H,29,32)	468.561				lincs	LSM-19676;	;formula	C26H26F2N2O2S
chebi:41791		chebi:3335		calyculin a		(2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraen-1-yl]-7-[(2E)-3-{2-[(1S)-3-{[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino}-1-methylpropyl]-1,3-oxazol-4-yl}prop-2-en-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]dec-3-yl dihydrogen phosphate (non-preferred name)	[H]O[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])[C@@]([H])(c1nc(c([H])o1)C(\\[H])=C(/[H])C([H])([H])[C@]1([H])O[C@@]2(O[C@]([H])([C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C(\\[H])=C(\\C(=C([H])\\C([H])=C([H])\\C(=C(\\[H])C#N)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(OP(=O)(O[H])O[H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H]	C50H81N4O15P	FKAWLXNLHHIHLA-YCBIHMBMSA-N	1009.16986	CALYCULIN A	Calyculin A	InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1				cas	101932-71-2;	;pdbechem	CYU;	;kegg	C05370;	;formula	C50H81N4O15P
chebi:77492				1-oleoylglycerone 3-phosphate(2-)		C21H37O7P	1-(9Z)-octadecenoylglycerone 3-phosphate(2-)	1-(9Z)-octadecenoylglycerone 3-phosphate	CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O	3-[(9Z)-octadec-9-enoyloxy]-2-oxopropyl phosphate	1-(9Z)-octadecenoyl-DHAP(2-)	432.48910	InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10H,2-8,11-19H2,1H3,(H2,24,25,26)/p-2/b10-9-	YZKFNNQAEBNCEN-KTKRTIGZSA-L		chebi:57534		formula	C21H37O7P
chebi:112534				1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)N=N2)[C@H](C)CO	InChI=1S/C26H40N8O5/c1-19-14-34(20(2)17-35)25(36)5-4-8-33-15-22(29-30-33)18-39-23(19)16-31(3)26(37)28-21-6-7-27-24(13-21)32-9-11-38-12-10-32/h6-7,13,15,19-20,23,35H,4-5,8-12,14,16-18H2,1-3H3,(H,27,28,37)/t19-,20+,23+/m0/s1	544.647	PUSZFNDBKFADMS-MIZPHKNDSA-N	C26H40N8O5		chebi:24995		lincs	LSM-23944;	;formula	C26H40N8O5
chebi:95197				(2S)-2-methylbutanoic acid [(7S,8S,8aR)-8-[2-[(2R)-4-hydroxy-6-oxo-2-oxanyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester		CC[C@H](C)C(=O)OC1CC(C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3CC(CC(=O)O3)O)C	404.541	InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14?,15-,16-,18?,19+,20-,21?,23-/m0/s1	PCZOHLXUXFIOCF-WUIYGHNESA-N	C24H36O5		chebi:18946		lincs	LSM-6486;	;formula	C24H36O5
chebi:72556				Ins-1-P-Cer(d20:0/20:0)(1-)		KDXDRRUZOOWHCV-QNNODMADSA-M	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC	InChI=1S/C46H92NO11P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-40(49)47-38(37-57-59(55,56)58-46-44(53)42(51)41(50)43(52)45(46)54)39(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h38-39,41-46,48,50-54H,3-37H2,1-2H3,(H,47,49)(H,55,56)/p-1/t38-,39+,41-,42-,43+,44+,45+,46-/m0/s1	(2S,3R)-3-hydroxy-2-(icosanoylamino)icosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	inositol-P-ceramide-A (20:0/20:0)	IPC-A 20:0/20:0	C46H91NO11P	865.18920		chebi:72460	chebi:75479		formula	C46H91NO11P
chebi:92335				N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-pentynamide		InChI=1S/C22H23N3OS2/c1-4-5-10-19(26)24-22-20(21-23-16-8-6-7-9-17(16)27-21)15-11-12-25(14(2)3)13-18(15)28-22/h1,6-9,14H,5,10-13H2,2-3H3,(H,24,26)	VYROYTKFGTZBKQ-UHFFFAOYSA-N	409.571	CC(C)N1CCC2=C(C1)SC(=C2C3=NC4=CC=CC=C4S3)NC(=O)CCC#C	C22H23N3OS2				lincs	LSM-2409;	;formula	C22H23N3OS2
chebi:631				1-hydroxy-2-aminoethylphosphonic acid		NCC(O)P(O)(O)=O	(2-amino-1-hydroxyethyl)phosphonic acid	141.06300	RTTXIBKRJFIBBG-UHFFFAOYSA-N	C2H8NO4P	InChI=1S/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7)				kegg	C05678;	;pmid	4690604;	;formula	C2H8NO4P;	;reaxys	2430811
chebi:15546		chebi:26318	chebi:144	chebi:10822		prostaglandin C1		C20H32O4	336.46568	(13E)-(15S)-15-hydroxy-9-oxoprosta-11,13-dienoic acid	CCCCC[C@H](O)\\C=C\\C1=CCC(=O)[C@@H]1CCCCCCC(O)=O	PGC1	Prostaglandin C1	InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/b14-12+/t17-,18+/m0/s1	(13E,15S)-15-hydroxy-9-oxoprosta-11,13-dienoic acid	(13E)-(15S)-15-Hydroxy-9-oxoprosta-11,13-dienoate	PUIBPGHAXSCVRF-QHFGJBOXSA-N		chebi:26336		cas	35687-86-6;	;kegg	C04686;	;formula	C20H32O4;	;lipid_maps_instance	LMFA03010160
chebi:7017				mulberrofuran A		InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-11-21-22(13-20(27)15-24(21)28-4)25-12-18-9-10-19(26)14-23(18)29-25/h6,8-10,12-15,26-27H,5,7,11H2,1-4H3/b17-8+	392.488	Mulberrofuran A	COc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1C\\C=C(/C)CCC=C(C)C	MQYYTNPXQXSQGM-CAOOACKPSA-N	C25H28O4				cas	68978-04-1;	;kegg	C08846;	;knapsack	C00002404;	;formula	C25H28O4
chebi:122897				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C25H29N3O5	451.516	VGFNAMSCNMBZFO-XOQZDTPSSA-N	C1CC1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5	InChI=1S/C25H29N3O5/c29-14-22-25-20(11-18(32-22)12-23(30)27-13-16-1-2-16)19-10-17(3-4-21(19)33-25)28-24(31)9-15-5-7-26-8-6-15/h3-8,10,16,18,20,22,25,29H,1-2,9,11-14H2,(H,27,30)(H,28,31)/t18-,20+,22+,25-/m1/s1				lincs	LSM-34340;	;formula	C25H29N3O5
chebi:98904				LSM-10283		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO	557.103	C29H33ClN2O5S	InChI=1S/C29H33ClN2O5S/c1-20-16-32(21(2)18-33)29(34)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-37-28(20)17-31(3)38(35,36)24-14-12-23(30)13-15-24/h4-15,20-21,28,33H,16-19H2,1-3H3/t20-,21-,28-/m1/s1	SHOKCNHESYLQAS-UMQWNRPGSA-N		chebi:35358		lincs	LSM-10283;	;formula	C29H33ClN2O5S
chebi:15865		chebi:12228		6-phospho-2-dehydro-D-gluconate(1-)		6-O-phosphono-D-fructosonate	InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/p-1/t2-,3-,4+/m1/s1	273.11136	C6H10O10P	6-O-phosphono-D-arabino-hex-2-ulosonate	ZKUSPPOKDDRMIU-JJYYJPOSSA-M	O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O				formula	C6H10O10P
chebi:98821				N-[(2S,3S)-4-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide		464.580	SBBAPVWHPDIFCH-BBTUJRGHSA-N	C22H32N4O5S	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H](C)[C@@H](CN(C)C(=O)C2=NC=CN=C2)OC)[C@@H](C)CO	InChI=1S/C22H32N4O5S/c1-16-6-8-19(9-7-16)32(29,30)26(18(3)15-27)13-17(2)21(31-5)14-25(4)22(28)20-12-23-10-11-24-20/h6-12,17-18,21,27H,13-15H2,1-5H3/t17-,18-,21+/m0/s1		chebi:35358		lincs	LSM-10200;	;formula	C22H32N4O5S
chebi:41183				D-erythro-biopterin		C9H11N5O3	237.21530	C[C@@H](O)[C@@H](O)c1cnc2nc(N)[nH]c(=O)c2n1	2-amino-6-[(1S,2R)-11]pteridin-4(3H)-one	InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m1/s1	Biopterin	(S,R)-biopterin	LHQIJBMDNUYRAM-AWFVSMACSA-N		chebi:15373		drugbank	DB03886;	;reaxys	5380765;	;formula	C9H11N5O3
chebi:125517				2,2,7,7,9,9-hexamethyl-10-oxido-8H-pyrano[2,3-b]carbazol-10-ium		BYQQNSVZQGCUKN-UHFFFAOYSA-N	InChI=1S/C21H25NO2/c1-19(2)11-15-14-9-13-7-8-21(5,6)24-17(13)10-16(14)22(23)18(15)20(3,4)12-19/h7-11H,12H2,1-6H3	CC1(CC(C2=[N+](C3=CC4=C(C=CC(O4)(C)C)C=C3C2=C1)[O-])(C)C)C	323.429	C21H25NO2				lincs	LSM-37026;	;formula	C21H25NO2
chebi:2992				barbinine		InChI=1S/C36H46N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26,28-29,32,43-44H,6,11-17H2,1-5H3/t18-,20+,21+,23-,24-,26+,28+,29-,32?,33-,34+,35-,36+/m0/s1	VBFGMIUWGBSAGV-UCFHPTPSSA-N	C36H46N2O10	Barbinine	(20-ethyl-7,8-dihydroxy-1alpha,6beta,16beta-trimethoxy-14-oxoaconitan-4-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate	666.75792	[H][C@]12C[C@]3([H])[C@]([H])(C1=O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1N1C(=O)C[C@H](C)C1=O	Aconitan-14-one, 7,8-dihydroxy-20-ethyl-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-1,6,16-trimethoxy-, (1-alpha,4(S),6-beta,16-beta)-		chebi:35356	chebi:36054	chebi:25698	chebi:26878		kegg	C08662;	;formula	C36H46N2O10;	;cas	123497-99-4;	;pmid	10525069	19012276;	;knapsack	C00001618;	;reaxys	10753152	8181881
chebi:84553				2-demethylmenaquinol-13		demethylmenaquinol-13	1045.69060	HPJVTYODWHYFMV-ZNWIKROFSA-N	2-demethylmenaquinol-13	2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-yl]naphthalene-1,4-diol	InChI=1S/C75H112O2/c1-58(2)29-17-30-59(3)31-18-32-60(4)33-19-34-61(5)35-20-36-62(6)37-21-38-63(7)39-22-40-64(8)41-23-42-65(9)43-24-44-66(10)45-25-46-67(11)47-26-48-68(12)49-27-50-69(13)51-28-52-70(14)55-56-71-57-74(76)72-53-15-16-54-73(72)75(71)77/h15-16,29,31,33,35,37,39,41,43,45,47,49,51,53-55,57,76-77H,17-28,30,32,34,36,38,40,42,44,46,48,50,52,56H2,1-14H3/b59-31+,60-33+,61-35+,62-37+,63-39+,64-41+,65-43+,66-45+,67-47+,68-49+,69-51+,70-55+	C75H112O2	DMKH2-13	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(O)c2ccccc2c1O		chebi:55437		metacyc	CPD-12122;	;formula	C75H112O2;	;pmid	7022156
chebi:37855				trivanadate(5-)		bis(tetraoxidovanadato)dioxidovanadate(5-)	V3O10(5-)	[V3O10](5-)	[O-][V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])([O-])=O	312.81850	InChI=1S/10O.3V/q;;;;;5*-1;;;	decaoxidotrivanadate(5-)	decaoxidotrivanadate(V)	O10V3	MYJCRULIKZOYEL-UHFFFAOYSA-N				gmelin	604296;	;formula	O10V3
chebi:82386				2-Amino-5-nitrothiazole		MIHADVKEHAFNPG-UHFFFAOYSA-N	Aminonitrothiazole	145.14000	Nc1ncc(s1)[N+]([O-])=O	InChI=1S/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)	C3H3N3O2S				cas	121-66-4;	;kegg	C19324;	;formula	C3H3N3O2S
chebi:72841				1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		PG(16:0/18:1(9Z))	1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)	1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)	C40H76O10P	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC	(2S)-2,3-dihydroxypropyl (2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl phosphate	InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/p-1/b18-17-/t37-,38+/m0/s1	PAZGBAOHGQRCBP-HGWHEPCSSA-M	747.99920	1-hexadecanoyl-2-oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		chebi:64716		formula	C40H76O10P
chebi:59875				pandangolide 1a		C12H20O5	C[C@H]1CCCCC[C@H](O)C(=O)[C@@H](O)CC(=O)O1	244.28420	(4S,6S,12S)-4,6-dihydroxy-12-methyloxacyclododecane-2,5-dione	LSLSZASQWJAEHT-GUBZILKMSA-N	InChI=1S/C12H20O5/c1-8-5-3-2-4-6-9(13)12(16)10(14)7-11(15)17-8/h8-10,13-14H,2-7H2,1H3/t8-,9-,10-/m0/s1				beilstein	11338427;	;pmid	16180812;	;formula	C12H20O5
chebi:114266				4-methyl-2-(4-nitrophenyl)-5-thiazolecarboxylic acid		InChI=1S/C11H8N2O4S/c1-6-9(11(14)15)18-10(12-6)7-2-4-8(5-3-7)13(16)17/h2-5H,1H3,(H,14,15)	CC1=C(SC(=N1)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)O	IAWXKDQKIJAATO-UHFFFAOYSA-N	C11H8N2O4S	264.259				lincs	LSM-25726;	;formula	C11H8N2O4S
chebi:48452				pyrroloquinoline semiquinone		2,7,9-tricarboxy-1H-pyrrolo(2,3-f)quinoline-4-one-5-ol	[O]c1c(O)c2nc(cc(C(O)=O)c2c2[nH]c(cc12)C(O)=O)C(O)=O	InChI=1S/C14H7N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,18H,(H,19,20)(H,21,22)(H,23,24)	PQQH	C14H7N2O8	VKRODJWIGYCXIB-UHFFFAOYSA-N	(2,7,9-tricarboxy-5-hydroxy-1H-pyrrolo[2,3-f]quinolin-4-yl)oxidanyl	2,7,9-tricarboxypyrrolo(2,3-f)quinoline-4-ol-5-one	pyrrolo-quinoline semiquinone	331.21406		chebi:27093		cas	84371-05-1;	;formula	C14H7N2O8
chebi:89067				PC(20:5(5Z,8Z,11Z,14Z,17Z)/P-16:0)		1-Eicosapentaenoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine	Phosphatidylcholine(20:5/16:0)	Phosphatidylcholine(36:5)	C(C(COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)O/C=C\\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	PC(36:5)	GPCho(20:5w3/16:0)	GPCho(36:5)	PC(20:5/16:0)	Lecithin	PC aa C36:5	RPGDUWQZQBHLNS-XRTCNQNWSA-N	PC(20:5n3/16:0)	PC(20:5w3/16:0)	Phosphatidylcholine(20:5n3/16:0)	GPCho(20:5/16:0)	Phosphatidylcholine(20:5w3/16:0)	C44H78NO7P	764.068	GPCho(20:5n3/16:0)	InChI=1S/C44H78NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)50-41-43(42-52-53(47,48)51-40-38-45(3,4)5)49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,36,39,43H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-35,37-38,40-42H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,39-36-	[2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08521;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H78NO7P
chebi:340673				bromohydrin pyrophosphate		InChI=1S/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)	C5H13BrO8P2	BrHPP	343.00300	YKAYCWPQDPILSA-UHFFFAOYSA-N	CC(O)(CBr)CCOP(O)(=O)OP(O)(O)=O	4-bromo-3-hydroxy-3-methylbutyl trihydrogen diphosphate				beilstein	9338362;	;patent	EP1426052;	;pmid	12630859	10080387;	;formula	C5H13BrO8P2
chebi:27438		chebi:21618	chebi:7215		N-acetylneuraminic acid 9-phosphate		389.24980	InChI=1S/C11H20NO12P/c1-4(13)12-7-5(14)2-11(19,10(17)18)24-9(7)8(16)6(15)3-23-25(20,21)22/h5-9,14-16,19H,2-3H2,1H3,(H,12,13)(H,17,18)(H2,20,21,22)/t5-,6+,7+,8+,9+,11?/m0/s1	5-acetamido-3,5-dideoxy-9-phosphono-D-galacto-non-2-ulopyranosonic acid	C11H20NO12P	5-acetamido-3,5-dideoxy-9-phosphono-D-glycero-D-galacto-2-nonulosonic acid	[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)COP(O)(O)=O	SQMNIXJSBCSNCI-LUWBGTNYSA-N	N-Acetylneuraminate 9-phosphate				kegg	C06241;	;formula	C11H20NO12P
chebi:44394				m-trimethylammonio(2,2,2-trifluoro-1,1-dihydroxyethyl)benzene		InChI=1S/C11H15F3NO2/c1-15(2,3)9-6-4-5-8(7-9)10(16,17)11(12,13)14/h4-7,16-17H,1-3H3/q+1	C11H15F3NO2	C[N+](C)(C)c1cccc(c1)C(O)(O)C(F)(F)F	250.23755	N,N,N-trimethyl-3-(2,2,2-trifluoro-1,1-dihydroxyethyl)anilinium	KGVDBJQLTHWAJF-UHFFFAOYSA-N	M-(N,N,N-TRIMETHYLAMMONIO)-2,2,2-TRIFLUORO-1,1-DIHYDROXYETHYLBENZENE		chebi:35267		pdbechem	NAF;	;formula	C11H15F3NO2
chebi:130073				5,20-diHEPE		5,20-dihydroxy-(6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid	(6E,8Z,11Z,14Z,17Z)-5,20-dihydroxyicosa-6,8,11,14,17-pentaenoic acid	C(\\CCO)=C\\C/C=C\\C/C=C\\C\\C=C/C=C/C(CCCC(=O)O)O	5,20-DHEPE	InChI=1S/C20H30O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8-12,15,19,21-22H,1,6-7,13-14,16-18H2,(H,23,24)/b4-2-,5-3-,10-8-,11-9-,15-12+	C20H30O4	YKIUQPPQZSVUED-OBYDOTQASA-N	334.451	(6E,8Z,11Z,14Z,17Z)-5,20-dihydroxyicosapentaenoic acid		chebi:15904	chebi:26208	chebi:10615	chebi:23899		pmid	9675028;	;formula	C20H30O4
chebi:117982				N-[(2R,3S,6R)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide		InChI=1S/C17H23FN2O4/c1-20(2)16(22)9-13-7-8-14(15(10-21)24-13)19-17(23)11-3-5-12(18)6-4-11/h3-6,13-15,21H,7-10H2,1-2H3,(H,19,23)/t13-,14+,15+/m1/s1	338.375	OYAPENMSDPHQGH-ILXRZTDVSA-N	CN(C)C(=O)C[C@H]1CC[C@@H]([C@@H](O1)CO)NC(=O)C2=CC=C(C=C2)F	C17H23FN2O4				lincs	LSM-29431;	;formula	C17H23FN2O4
chebi:52429				propicillin		InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/t11?,12-,13+,16-/m1/s1	6beta-(2-phenoxybutanamido)-2,2-dimethylpenam-3alpha-carboxylic acid	378.44300	propicilline	HOCWPKXKMNXINF-XQERAMJGSA-N	(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxybutanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)Oc1ccccc1)C(O)=O	propicillinum	propicilina	C18H22N2O5S	propicillin		chebi:17334		cas	551-27-9;	;beilstein	1092883;	;formula	C18H22N2O5S;	;patent	GB877120
chebi:74088				1-archaetidyl-D-myo-inositol		AI	JTCUWWRWFRHYJL-OFPJJYCCSA-N	2,3-diphytanyl-sn-glycero-1-phospho-(1'-myo-inositol)	895.27750	saturated archaetidylinositol	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	InChI=1S/C49H99O11P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-57-33-43(34-59-61(55,56)60-49-47(53)45(51)44(50)46(52)48(49)54)58-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-54H,11-34H2,1-10H3,(H,55,56)/t37-,38-,39-,40-,41-,42-,43+,44-,45-,46+,47-,48-,49-/m1/s1	C49H99O11P		chebi:64611	chebi:36315		metacyc	CPD-15256;	;formula	C49H99O11P;	;reaxys	6886281
chebi:7960				penicillenic acid		[H]C(N[C@@H](C(O)=O)C(C)(C)S)=C1N=C([*])OC1=O	C9H11N2O4SR	Penicillenic acid	penicillenic acids	243.26000		chebi:25384		kegg	C11747;	;pmid	13720937;	;formula	C9H11N2O4SR
chebi:68385				flavalin B		InChI=1S/C15H22O3/c1-9-5-4-7-15-8-6-11(16)12(14(9,15)3)10(2)13(17)18-15/h4,7,9-10,12-13,17H,5-6,8H2,1-3H3/t9-,10-,12+,13-,14-,15+/m0/s1	250.33340	FWWRXBATPXVGGD-KXPNOOGQSA-N	[H][C@@]12[C@H](C)[C@@H](O)O[C@@]3(CCC1=O)C=CC[C@H](C)[C@@]23C	(1S*,4aS*,8S*,8aS*,10S*,11S*)-10-hydroxy-8,8a,11-trimethyl-1,3,4,7,8,8a-hexahydro-2H-4a,1-(epoxyethano)naphthalen-2-one	rel-(1S,4aS,8S,8aS,10S,11S)-10-hydroxy-8,8a,11-trimethyl-1,3,4,7,8,8a-hexahydro-2H-4a,1-(epoxyethano)naphthalen-2-one	C15H22O3		chebi:35681	chebi:3992	chebi:37407		pmid	21204521;	;formula	C15H22O3;	;reaxys	21306700
chebi:69269				Herdmanine D		N[C@@H](Cc1ccc(OC(=O)c2c[nH]c3cc(Br)c(O)cc23)cc1)C(O)=O	(2S)-2-amino-3-[4-(6-bromo-5-hydroxy-1H-indole-3-carbonyl)oxyphenyl]propanoic acid	PKFPVOPFIFUXPW-AWEZNQCLSA-N	InChI=1S/C18H15BrN2O5/c19-13-7-15-11(6-16(13)22)12(8-21-15)18(25)26-10-3-1-9(2-4-10)5-14(20)17(23)24/h1-4,6-8,14,21-22H,5,20H2,(H,23,24)/t14-/m0/s1	419.22600	C18H15BrN2O5		chebi:46867		pmid	21770369;	;formula	C18H15BrN2O5
chebi:59784				diphenoxylate hydrochloride		ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotate monohydrochloride	C30H33ClN2O2	1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotic acid ethyl ester hydrochloride	[Cl-].CCOC(=O)C1(CC[NH+](CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1	SHTAFWKOISOCBI-UHFFFAOYSA-N	ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate hydrochloride	1-(3-cyano-3,3-diphenylpropyl)-4-(ethoxycarbonyl)-4-phenylpiperidinium chloride	489.04800	diphenoxylate HCl	4-ethoxycarbonyl-alpha,alpha,4-triphenyl-1-piperidinebutyronitrile hydrochloride	InChI=1S/C30H32N2O2.ClH/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h3-17H,2,18-23H2,1H3;1H				beilstein	6260600;	;cas	3810-80-8;	;kegg	D03860;	;formula	C30H33ClN2O2;	;drugbank	DB01081
chebi:29016		chebi:2643	chebi:22616		arginine		2-amino-5-(carbamimidamido)pentanoic acid	Arginine	ODKSFYDXXFIFQN-UHFFFAOYSA-N	C6H14N4O2	2-amino-5-guanidinopentanoic acid	arginine	NC(CCCNC(N)=N)C(O)=O	2-Amino-5-guanidinovaleric acid	174.20112	Arginin	Harg	InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)		chebi:33704		wikipedia	L-Arginine;	;cas	7200-25-1;	;kegg	C02385;	;formula	C6H14N4O2;	;beilstein	1725411;	;pmid	10848923;	;reaxys	1725411
chebi:100776				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		InChI=1S/C29H32N2O7S/c1-36-21-8-5-9-23(15-21)39(34,35)31-20-10-11-26-24(14-20)25-16-22(37-27(18-32)29(25)38-26)17-28(33)30-13-12-19-6-3-2-4-7-19/h2-11,14-15,22,25,27,29,31-32H,12-13,16-18H2,1H3,(H,30,33)/t22-,25+,27+,29-/m0/s1	552.641	AJAMEWYBAUQISK-VWGZZBOQSA-N	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCCC5=CC=CC=C5	C29H32N2O7S		chebi:35358		lincs	LSM-12150;	;formula	C29H32N2O7S
chebi:107890				N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-2-(4-methoxyanilino)acetamide		COC1=CC=C(C=C1)NCC(=O)NN=CC2=CC3=C(C=C2)OCCO3	341.362	VMRMKPQSNYOUMW-UHFFFAOYSA-N	C18H19N3O4	InChI=1S/C18H19N3O4/c1-23-15-5-3-14(4-6-15)19-12-18(22)21-20-11-13-2-7-16-17(10-13)25-9-8-24-16/h2-7,10-11,19H,8-9,12H2,1H3,(H,21,22)				lincs	LSM-19267;	;formula	C18H19N3O4
chebi:98071				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[[3-(trifluoromethyl)phenyl]methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide		InChI=1S/C29H36F3N5O5S/c1-19-13-37(14-21-7-6-8-22(11-21)29(30,31)32)20(2)17-42-25-12-23(34-43(39,40)27-16-35(3)18-33-27)9-10-24(25)28(38)36(4)15-26(19)41-5/h6-12,16,18-20,26,34H,13-15,17H2,1-5H3/t19-,20-,26-/m1/s1	C29H36F3N5O5S	623.689	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)C(F)(F)F	KOOKBFWCLZTKPR-XMERXJNXSA-N		chebi:24995		lincs	LSM-9450;	;formula	C29H36F3N5O5S
chebi:90593				beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-Cer(d20:1)		N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylicosasphing-4-enine	[C@@]1(O[C@H]([C@H](NC(=O)C)[C@H](C1)O)[C@@H]([C@H](O)CO)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O	1173.278	C52H90N3O26R	N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylicosasphingosine	ganglioside GM2(d20:1)	beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1)-Cer(d20:1)		chebi:36541		formula	C52H90N3O26R
chebi:41832				N-[(4-methylpiperazin-1-yl)carbonyl]-L-phenylalanin-(N-\{(1S)-3-phenyl-1-[2-(benzenesulfonyl)ethyl]propyl\})amide		VZSXPUDQSLKVIR-JDXGNMNLSA-N	[H]N(C(=O)N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H])[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])S(=O)(=O)c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-L-phenylalaninamide	NALPHA-[(4-METHYLPIPERAZIN-1-YL)CARBONYL]-N-{(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}-L-PHENYLALANINAMIDE	InChI=1S/C32H40N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,28,30H,17-25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1	C32H40N4O4S	576.75056				pdbechem	D1R;	;formula	C32H40N4O4S
chebi:77187				1-palmityl-2-oleoyl-sn-glycero-3-phosphate(2-)		CCCCCCCCCCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1-O-hexadecyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate	1-hexadecyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate(2-)	InChI=1S/C37H73O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,39,40,41)/p-2/b19-17-/t36-/m1/s1	ZZDYNTYJHKJVHN-QJEXQQAGSA-L	C37H71O7P	1-O-palmityl-2-oleoyl phosphatidate(2-)	PA O-16:0/18:1(omega-9)(2-)	(2R)-3-(hexadecyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl phosphate	658.93030		chebi:73332		formula	C37H71O7P
chebi:102839				2-[(3R,6aR,8R,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(4-morpholinyl)propyl]acetamide		475.579	C25H37N3O6	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC=CC=C3)O)O[C@H]1CC(=O)NCCCN4CCOCC4	AMMWEOQELITDAS-ODAXIHTASA-N	InChI=1S/C25H37N3O6/c29-20-16-28(25(31)19-5-2-1-3-6-19)22-8-7-21(34-23(22)18-33-17-20)15-24(30)26-9-4-10-27-11-13-32-14-12-27/h1-3,5-6,20-23,29H,4,7-18H2,(H,26,30)/t20-,21-,22-,23+/m1/s1		chebi:22702		lincs	LSM-14185;	;formula	C25H37N3O6
chebi:23389				cobalt-corrinoid heptacarboxylic acid		corrinoid heptaacids	cobalt-corrinoid heptacarboxylic acids		chebi:33906		formula	
chebi:93609				5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide		CYSOFAOLQAYKGU-UHFFFAOYSA-N	InChI=1S/C15H10N2O2S/c18-20(19)13-6-2-1-5-11(13)12-8-7-10-4-3-9-16-14(10)15(12)17-20/h1-9,17H	C15H10N2O2S	282.319	C1=CC=C2C(=C1)C3=C(C4=C(C=CC=N4)C=C3)NS2(=O)=O				lincs	LSM-4068;	;formula	C15H10N2O2S
chebi:107089				3-(2-chloro-6-methyl-3-quinolinyl)-1-(2-furanyl)-2-propen-1-one		CC1=CC2=CC(=C(N=C2C=C1)Cl)C=CC(=O)C3=CC=CO3	C17H12ClNO2	297.736	NLZAXTYIQKEHKH-UHFFFAOYSA-N	InChI=1S/C17H12ClNO2/c1-11-4-6-14-13(9-11)10-12(17(18)19-14)5-7-15(20)16-3-2-8-21-16/h2-10H,1H3				lincs	LSM-18443;	;formula	C17H12ClNO2
chebi:107861				N-(4-ethylphenyl)-4-oxo-3H-phthalazine-1-carboxamide		CCC1=CC=C(C=C1)NC(=O)C2=NNC(=O)C3=CC=CC=C32	293.321	C17H15N3O2	InChI=1S/C17H15N3O2/c1-2-11-7-9-12(10-8-11)18-17(22)15-13-5-3-4-6-14(13)16(21)20-19-15/h3-10H,2H2,1H3,(H,18,22)(H,20,21)	ACWMJNRVNKFXFO-UHFFFAOYSA-N				lincs	LSM-19238;	;formula	C17H15N3O2
chebi:115979				1-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		C22H36N4O4	InChI=1S/C22H36N4O4/c1-7-10-23-22(28)24-17-8-9-18-19(11-17)30-14-16(3)25(4)12-15(2)20(29-6)13-26(5)21(18)27/h8-9,11,15-16,20H,7,10,12-14H2,1-6H3,(H2,23,24,28)/t15-,16+,20+/m1/s1	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C)C)OC)C	420.546	KXQBGTLFJGTYSJ-GUXCAODWSA-N		chebi:24995		lincs	LSM-27435;	;formula	C22H36N4O4
chebi:90397				1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one(1-)		306.162	C13H15Cl2O4	differentiation-inducing factor-1(1-)	DIF 1(1-)	InChI=1S/C13H16Cl2O4/c1-3-4-5-6-7(16)8-11(17)9(14)13(19-2)10(15)12(8)18/h17-18H,3-6H2,1-2H3/p-1	DIF-1(1-)	C(CCCCC)(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)[O-]	1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one	differentiation-inducing factor 1(1-)	VUDQSRFCCHQIIU-UHFFFAOYSA-M	2,4-dichloro-6-hexanoyl-5-hydroxy-3-methoxyphenolate				pmid	9446571;	;formula	C13H15Cl2O4
chebi:131956				(+)-nyasol		4-[(1Z,3S)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenol	(3S)-(+)-nyasol	C1(=CC=C(C=C1)O)/C=C\\[C@H](C=C)C2=CC=C(C=C2)O	(3S)-nyasol	(1Z,3S)-4,4'-(3-ethenyl-1-propene-1,3-diyl)-bisphenol	(S)-nyasol	252.308	(1Z,3S)-(+)-nyasol	VEAUNWQYYMXIRB-XSHSDMCLSA-N	(1Z,3S)-nyasol	C17H16O2	InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3-/t14-/m0/s1	(S)-(+)-nyasol		chebi:131953		knapsack	C00042001;	;formula	C17H16O2;	;pmid	16309307
chebi:77909				sodium (allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onate		sodium allyl (6S)-3-deoxy-6-[(1R)-2-hydroxy-1-methoxyethyl]-beta-L-erythro-hex-2-ulopyranosidonate	314.26420	InChI=1S/C12H20O8.Na/c1-3-4-19-12(11(16)17)5-7(14)9(15)10(20-12)8(6-13)18-2;/h3,7-10,13-15H,1,4-6H2,2H3,(H,16,17);/q;+1/p-1/t7-,8-,9-,10-,12-;/m1./s1	[Na+].CO[C@H](CO)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O	(allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onic acid sodium salt	C12H19NaO8	XUYWQXIIWPDKLJ-MRWDGOKWSA-M	7-O-methyl-Kdo allyl glycoside sodium salt	sodium (prop-2-en-1-yl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onate				reaxys	19681948;	;formula	C12H19NaO8;	;pmid	19665108
chebi:61381				D-mannitol 1-phosphate(2-)		InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4-,5-,6-/m1/s1	GACTWZZMVMUKNG-KVTDHHQDSA-L	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O	D-mannitol 1-phosphate dianion	260.13580	D-mannitol 1-phosphate	1-O-phosphonato-D-mannitol	C6H13O9P				metacyc	MANNITOL-1P;	;formula	C6H13O9P;	;reaxys	8504206
chebi:75441				gastrin-17		C97H124N20O31S	5-oxo-L-prolylglycyl-L-prolyl-L-tryptophyl-L-leucyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alanyl-L-tyrosylglycyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalaninamide	CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	Glp-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2	Heptadecapeptide gastrin	Little gastrin	2098.20300	G 17	Gastrin heptadecapeptide	InChI=1S/C97H124N20O31S/c1-49(2)39-68(114-95(146)71(43-54-46-100-59-18-11-9-16-57(54)59)116-97(148)73-19-12-37-117(73)76(121)48-102-85(136)60-24-30-74(119)104-60)93(144)110-65(29-35-81(130)131)91(142)109-64(28-34-80(128)129)90(141)108-63(27-33-79(126)127)89(140)107-62(26-32-78(124)125)88(139)106-61(25-31-77(122)123)87(138)103-50(3)84(135)113-69(41-52-20-22-55(118)23-21-52)86(137)101-47-75(120)105-70(42-53-45-99-58-17-10-8-15-56(53)58)94(145)111-66(36-38-149-4)92(143)115-72(44-82(132)133)96(147)112-67(83(98)134)40-51-13-6-5-7-14-51/h5-11,13-18,20-23,45-46,49-50,60-73,99-100,118H,12,19,24-44,47-48H2,1-4H3,(H2,98,134)(H,101,137)(H,102,136)(H,103,138)(H,104,119)(H,105,120)(H,106,139)(H,107,140)(H,108,141)(H,109,142)(H,110,144)(H,111,145)(H,112,147)(H,113,135)(H,114,146)(H,115,143)(H,116,148)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)/t50-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1	Little gastrin I	GKDWRERMBNGKCZ-RNXBIMIWSA-N		chebi:75436		wikipedia	Little_gastrin;	;kegg	C16113;	;formula	C97H124N20O31S;	;cas	60748-06-3;	;patent	WO2009033729	WO2009039995	CA2698980;	;pmid	23311704	23349211	21030667	23658576	21389862	22784345	22138052	23930120	23117263	21175799	22037174	23886209	22696910;	;reaxys	8188172	11842134
chebi:67716				N-acetylgitingensine		C23H33NO3	N-[(3alpha,20S)-18-Oxo-18,20-epoxypregn-5-en-3-yl]acetamide	371.51300	MFYNPKUAXIUSHE-IEGXLHPXSA-N	[H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C)NC(C)=O	InChI=1S/C23H33NO3/c1-13-18-6-7-20-17-5-4-15-12-16(24-14(2)25)8-10-22(15,3)19(17)9-11-23(18,20)21(26)27-13/h4,13,16-20H,5-12H2,1-3H3,(H,24,25)/t13-,16+,17+,18+,19-,20-,22-,23-/m0/s1				pmid	21443172;	;formula	C23H33NO3
chebi:60328				8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid		KRZHNRULRHECRF-UHFFFAOYSA-N	8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid	C10H12O6	228.19870	InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)	OC1C=CC2(CC1OC(C2)C(O)=O)C(O)=O		chebi:35692		formula	C10H12O6
chebi:95904				N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-pyridinecarboxamide		InChI=1S/C26H33N3O5S/c1-18(2)6-7-21-8-9-25-23(14-21)34-24(16-28(5)26(31)22-10-12-27-13-11-22)19(3)15-29(20(4)17-30)35(25,32)33/h8-14,18-20,24,30H,15-17H2,1-5H3/t19-,20+,24-/m1/s1	499.624	C26H33N3O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@@H]1CN(C)C(=O)C3=CC=NC=C3)[C@@H](C)CO	YTUJKVHLLCOJEP-JXALWOEJSA-N		chebi:25529		lincs	LSM-7283;	;formula	C26H33N3O5S
chebi:83371				(S)-binapacryl		C15H18N2O6	InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3/t10-/m0/s1	2-[(2S)-butan-2-yl]-4,6-dinitrophenyl 3-methylbut-2-enoate	CC[C@H](C)c1cc(cc(c1OC(=O)C=C(C)C)[N+]([O-])=O)[N+]([O-])=O	ZRDUSMYWDRPZRM-JTQLQIEISA-N	322.31320		chebi:83366		formula	C15H18N2O6
chebi:119632				(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-8-(3-hydroxyhex-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C28H36FN3O4/c1-5-6-24(34)12-9-22-13-25-27(30-14-22)36-26(19(2)15-32(28(25)35)20(3)18-33)17-31(4)16-21-7-10-23(29)11-8-21/h7-8,10-11,13-14,19-20,24,26,33-34H,5-6,15-18H2,1-4H3/t19-,20+,24?,26-/m0/s1	CCCC(C#CC1=CC2=C(N=C1)O[C@H]([C@H](CN(C2=O)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)F)O	YUXSENMZTSZBGU-QUWXJRFASA-N	497.603	C28H36FN3O4				lincs	LSM-31078;	;formula	C28H36FN3O4
chebi:98015				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide		IMICHJYMUCZKDW-DFICYWPVSA-N	InChI=1S/C28H27F3N4O5/c29-28(30,31)17-3-5-18(6-4-17)34-27(38)35-19-7-8-23-21(10-19)22-11-20(39-24(15-36)26(22)40-23)12-25(37)33-14-16-2-1-9-32-13-16/h1-10,13,20,22,24,26,36H,11-12,14-15H2,(H,33,37)(H2,34,35,38)/t20-,22-,24-,26+/m1/s1	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CN=CC=C5	C28H27F3N4O5	556.534				lincs	LSM-9394;	;formula	C28H27F3N4O5
chebi:120982				1-[1-(phenylmethyl)-4-piperidinyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea		HNUKTONMTDKSNL-UHFFFAOYSA-N	361.590	InChI=1S/C21H35N3S/c1-20(2,3)16-21(4,5)23-19(25)22-18-11-13-24(14-12-18)15-17-9-7-6-8-10-17/h6-10,18H,11-16H2,1-5H3,(H2,22,23,25)	CC(C)(C)CC(C)(C)NC(=S)NC1CCN(CC1)CC2=CC=CC=C2	C21H35N3S				lincs	LSM-32425;	;formula	C21H35N3S
chebi:110507				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		InChI=1S/C23H28N2O7S/c1-25(2)22(27)12-16-11-19-18-9-14(7-8-20(18)32-23(19)21(13-26)31-16)24-33(28,29)17-6-4-5-15(10-17)30-3/h4-10,16,19,21,23-24,26H,11-13H2,1-3H3/t16-,19+,21+,23-/m0/s1	C23H28N2O7S	476.545	OLENBHWSUKSNPF-DLBBVRJLSA-N	CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)OC		chebi:35358		lincs	LSM-21954;	;formula	C23H28N2O7S
chebi:95188				1-(4-chlorophenyl)-1-cyclohexyl-3-(4-morpholinyl)-1-propanol		337.885	C1CCC(CC1)C(CCN2CCOCC2)(C3=CC=C(C=C3)Cl)O	InChI=1S/C19H28ClNO2/c20-18-8-6-17(7-9-18)19(22,16-4-2-1-3-5-16)10-11-21-12-14-23-15-13-21/h6-9,16,22H,1-5,10-15H2	C19H28ClNO2	WWXFMWHVRFPDMU-UHFFFAOYSA-N				lincs	LSM-6469;	;formula	C19H28ClNO2
chebi:119501				N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide		C28H35N3O6S	InChI=1S/C28H35N3O6S/c1-20-17-31(21(2)19-32)38(34,35)27-7-6-23(5-4-22-8-12-29-13-9-22)16-25(27)37-26(20)18-30(3)28(33)24-10-14-36-15-11-24/h6-9,12-13,16,20-21,24,26,32H,10-11,14-15,17-19H2,1-3H3/t20-,21-,26+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	RQONCHIHFCKYAZ-ISJBWFOZSA-N	541.661		chebi:35618		lincs	LSM-30948;	;formula	C28H35N3O6S
chebi:71399				(beta-L-Ara4N)2-(KDO)2-lipid A(2-)		InChI=1S/C120H220N4O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(135)158-84(66-60-54-48-42-35-29-23-17-11-5)72-98(137)162-112-100(124-94(133)71-83(65-59-53-47-41-34-28-22-16-10-4)157-95(134)67-61-55-49-43-36-30-24-18-12-6)113(160-92(110(112)166-170(149,150)168-115-106(143)101(138)85(121)77-153-115)80-156-119(117(145)146)74-90(104(141)109(164-119)89(131)76-126)163-120(118(147)148)73-87(129)103(140)108(165-120)88(130)75-125)155-79-91-105(142)111(161-97(136)70-82(128)64-58-52-46-40-33-27-21-15-9-3)99(123-93(132)69-81(127)63-57-51-45-39-32-26-20-14-8-2)114(159-91)167-171(151,152)169-116-107(144)102(139)86(122)78-154-116/h81-92,99-116,125-131,138-144H,7-80,121-122H2,1-6H3,(H,123,132)(H,124,133)(H,145,146)(H,147,148)(H,149,150)(H,151,152)/p-2/t81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91-,92-,99-,100-,101+,102+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,119-,120-/m1/s1	2498.96220	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])(=O)O[C@H]4OC[C@H]([NH3+])[C@H](O)[C@H]4O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO	L-Ara4N-modified (KDO)2-Lipid A	RYVJLJVPSMBXLB-SWFLZAEGSA-L	(beta-L-Ara4N)2-(Kdo)2-lipid A	C120H218N4O45P2	4'-beta-L-Ara4N-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-[P4'-beta-L-ara4N]-lipid A(2-)		chebi:63551	chebi:60086		metacyc	L-ARA4N-MODIFIED-KDO2-LIPID-A;	;formula	C120H218N4O45P2
chebi:59469				beta-D-Glcp3,6Me2-(1->4)-alpha-L-Rhap2,3Me2-(1->2)-alpha-L-Rhap3Me		InChI=1S/C23H42O14/c1-9-12(24)17(30-5)19(21(27)33-9)37-23-20(32-7)18(31-6)15(10(2)34-23)36-22-14(26)16(29-4)13(25)11(35-22)8-28-3/h9-27H,8H2,1-7H3/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18+,19+,20+,21+,22-,23-/m0/s1	COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3OC)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@@H]1O	C23H42O14	542.57120	Mycobacterium leprae PGL-1 trisaccharide	DVRACXICERQKQX-KVKABROFSA-N	3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranosyl-(1->2)-6-deoxy-3-O-methyl-alpha-L-mannopyranose	3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranose				formula	C23H42O14
chebi:117506				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C25H29N3O5	451.516	InChI=1S/C25H29N3O5/c29-14-22-25-20(11-18(32-22)12-23(30)27-13-17-3-1-2-8-26-17)19-10-16(6-7-21(19)33-25)28-24(31)9-15-4-5-15/h1-3,6-8,10,15,18,20,22,25,29H,4-5,9,11-14H2,(H,27,30)(H,28,31)/t18-,20+,22+,25-/m1/s1	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=N5	XVGJFJFVLUTQTK-XOQZDTPSSA-N				lincs	LSM-28955;	;formula	C25H29N3O5
chebi:45993				benzothiazole		InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H	BENZOTHIAZOLE	IOJUPLGTWVMSFF-UHFFFAOYSA-N	BT	C7H5NS	c1ccc2scnc2c1	Benzothiazol	1-Thia-3-azaindene	135.18734	Benzosulfonazole	1,3-benzothiazole				wikipedia	Benzothiazole;	;um-bbd_compid	c1128;	;pdbechem	THZ;	;hmdb	HMDB32930;	;formula	C7H5NS;	;cas	95-16-9;	;drugbank	DB08624;	;beilstein	109468;	;pmid	18568896	15750776	24248888	23500410;	;reaxys	109468
chebi:53652				cefamandole(1-)		(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	7beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate	461.49500	InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/p-1/t11-,13-,16-/m1/s1	OLVCFLKTBJRLHI-AXAPSJFSSA-M	[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O	C18H17N6O5S2		chebi:52440		beilstein	4896877;	;formula	C18H17N6O5S2
chebi:60295				2-octynoic acid		CCCCCC#CC(O)=O	C8H12O2	2-octyn-1-oic acid	oct-2-ynoic acid	BQDKCWCMDBMLEH-UHFFFAOYSA-N	InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)	140.17970		chebi:25413	chebi:25380		cas	5663-96-7;	;pmid	15845458	18563844;	;formula	C8H12O2
chebi:3935				Cuauhtemone		InChI=1S/C15H24O3/c1-9(2)10-7-12-14(3,8-11(10)16)6-5-13(17)15(12,4)18/h12-13,17-18H,5-8H2,1-4H3/t12-,13-,14-,15+/m1/s1	Cuauhtemone	252.350	JYWBCQDZTOFWOI-TUVASFSCSA-N	CC(C)=C1C[C@H]2[C@](C)(O)[C@H](O)CC[C@]2(C)CC1=O	C15H24O3				cas	52483-04-2;	;kegg	C09645;	;knapsack	C00003119;	;formula	C15H24O3
chebi:128519				3-(4-fluorophenyl)-1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		WPBPFKXXTRHSGN-MVYHEMRASA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO	InChI=1S/C31H33F4N5O5/c1-18-15-40(19(2)17-41)28(42)24-5-4-6-25(38-29(43)36-22-11-7-20(8-12-22)31(33,34)35)27(24)45-26(18)16-39(3)30(44)37-23-13-9-21(32)10-14-23/h4-14,18-19,26,41H,15-17H2,1-3H3,(H,37,44)(H2,36,38,43)/t18-,19+,26+/m1/s1	C31H33F4N5O5	631.619				lincs	LSM-40073;	;formula	C31H33F4N5O5
chebi:68309				1-epijosephinine Trifluoroacetic acid		VIBZMUTTWAQWSP-XUEOZKIVSA-N	C20H22F3NO7	OC(=O)C(F)(F)F.[H][C@@]12CC[C@H](OC(C)=O)[C@H](O)[C@]11CCN2Cc2cc3OCOc3cc12	InChI=1S/C18H21NO5.C2HF3O2/c1-10(20)24-13-2-3-16-18(17(13)21)4-5-19(16)8-11-6-14-15(7-12(11)18)23-9-22-14;3-2(4,5)1(6)7/h6-7,13,16-17,21H,2-5,8-9H2,1H3;(H,6,7)/t13-,16+,17-,18-;/m0./s1	445.38640				pmid	21314165;	;formula	C20H22F3NO7
chebi:35927				chlorine peroxide		102.90500	Cl2O2	dichlorine dioxide	ClOOCl	MAYPHUUCLRDEAZ-UHFFFAOYSA-N	InChI=1S/Cl2O2/c1-3-4-2	chlorine oxide	bis(chloridooxygen)(O--O)	dichlorine peroxide		chebi:24837	chebi:52355		cas	12292-23-8;	;formula	Cl2O2
chebi:39300				propargite		350.47334	C19H26O4S	InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3	ZYHMJXZULPZUED-UHFFFAOYSA-N	2-(4-tert-butylphenoxy)cyclohexyl prop-2-yn-1-yl sulfite	BPPS	2-(4-tert-butylphenoxy)cyclohexyl prop-2-ynyl sulfite	2-(4-tert-butylphenoxy)cyclohexyl prop-2-ynyl sulphite	CC(C)(C)c1ccc(OC2CCCCC2OS(=O)OCC#C)cc1	Propargite	2-(p-tert-butylphenoxy)cyclohexyl propargyl sulfite	2-(p-t-butylphenoxy)cyclohexyl propargyl sulfite	2-(p-tert-butylphenoxy)cyclohexyl 2-propynyl sulfite		chebi:73477		cas	2312-35-8;	;beilstein	6934289;	;kegg	C18602;	;formula	C19H26O4S
chebi:52448				amino monocarboxylic acid		amino monocarboxylic acids		chebi:25384		
chebi:27643		chebi:7072	chebi:21449		N,N-Diethylphenylacetamide		N,N-Diethylphenylacetamide	191.270	DEPA	CCN(CC)C(=O)Cc1ccccc1	N,N-diethylphenylacetamide	UXDAWVUDZLBBAM-UHFFFAOYSA-N	C12H17NO	InChI=1S/C12H17NO/c1-3-13(4-2)12(14)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3		chebi:22160		cas	2431-96-1;	;kegg	C10938;	;formula	C12H17NO
chebi:46690				reserpic acid		[H][C@]12C[C@@H](O)[C@H](OC)[C@@H](C(O)=O)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2	reserpic acid	C22H28N2O5	400.46820	JVHNBFFHWQQPLL-WOXROFTLSA-N	reserpinolic acid	18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylic acid	(3beta,16beta,17alpha,18beta,20alpha)-18-hydroxy-11,17-dimethoxyyohimban-16-carboxylic acid	InChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25H,5-7,9-10H2,1-2H3,(H,26,27)/t11-,15+,17-,18-,19+,21+/m1/s1				beilstein	98529;	;cas	83-60-3;	;lincs	LSM-2712;	;formula	C22H28N2O5
chebi:68735				chaetoglobosin J		C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1C)\\C=C\\C[C@H](C)\\C=C(C)\\[C@@H](O)C(=O)\\C=C\\C2=O	C32H36N2O4	512.63920	(3S,3aR,4S,6aS,7E,10S,11E,13R,15E,17aS)-13-hydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-2,3,3a,4,6a,9,10,13-octahydro-1H-cyclotrideca[d]isoindole-1,14,17-trione	InChI=1S/C32H36N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-15,17-18,21,23,26,29-30,33,37H,8,16H2,1-4H3,(H,34,38)/b9-7+,13-12+,20-14+/t18-,21+,23-,26-,29-,30+,32+/m0/s1	XSYISNGSIFFBMR-YGCMOINNSA-N				cas	65745-47-3;	;chemspider	4952952;	;pmid	15497948;	;formula	C32H36N2O4;	;reaxys	735570
chebi:117830				3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		SIEZSLVXLUPDNY-JONNCTARSA-N	C32H46N4O7	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4	598.731	InChI=1S/C32H46N4O7/c1-21-17-36(22(2)19-37)31(38)26-16-25(34(4)5)11-13-27(26)43-23(3)9-7-8-14-40-30(21)18-35(6)32(39)33-24-10-12-28-29(15-24)42-20-41-28/h10-13,15-16,21-23,30,37H,7-9,14,17-20H2,1-6H3,(H,33,39)/t21-,22+,23+,30+/m0/s1		chebi:24995		lincs	LSM-29279;	;formula	C32H46N4O7
chebi:109437				1-(4-hydroxyphenyl)-3-(3-methoxyphenyl)thiourea		InChI=1S/C14H14N2O2S/c1-18-13-4-2-3-11(9-13)16-14(19)15-10-5-7-12(17)8-6-10/h2-9,17H,1H3,(H2,15,16,19)	274.340	COC1=CC=CC(=C1)NC(=S)NC2=CC=C(C=C2)O	C14H14N2O2S	QMAJUXRVBPSIHG-UHFFFAOYSA-N				lincs	LSM-20835;	;formula	C14H14N2O2S
chebi:66198				Tasumatrol K		NYZTVYMLRZLUBV-UOIGVGIGSA-N	C29H44O8	InChI=1S/C29H44O8/c1-14-12-21(37-27(34)15(2)17(4)30)25-26(36-19(6)32)24-16(3)20(33)10-11-29(24,9)13-22(35-18(5)31)23(14)28(25,7)8/h15,17,20-22,24-26,30,33H,3,10-13H2,1-2,4-9H3/t15-,17+,20+,21+,22+,24+,25+,26+,29+/m1/s1	520.65490	[H][C@]12[C@H](CC(C)=C([C@H](C[C@]3(C)CC[C@H](O)C(=C)[C@@]3([H])[C@@H]1OC(C)=O)OC(C)=O)C2(C)C)OC(=O)[C@H](C)[C@H](C)O				formula	C29H44O8
chebi:76087				1-O-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-N-acetylsphingosine		(2S,3R,4E)-2-acetamido-3-hydroxyoctadec-4-en-1-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	InChI=1S/C42H69NO4/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-42(46)47-38-40(43-39(3)44)41(45)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,21-22,25,27,31,33-34,36,40-41,45H,4-5,7,9-11,13,15-17,20,23-24,26,28-30,32,35,37-38H2,1-3H3,(H,43,44)/b8-6-,14-12-,19-18-,22-21-,27-25-,33-31-,36-34+/t40-,41+/m0/s1	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC)NC(C)=O	1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-N-acetylsphing-4-enine	652.00160	C42H69NO4	1-22:6(omega-3)-NAS	CBCJAPNRANPOIX-GRUWYVAUSA-N		chebi:84483		formula	C42H69NO4
chebi:57352				4-aminobutanoyl-CoA(3-)		C25H40N8O17P3S	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[NH3+]	849.61500	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-azaniumylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	4-aminobutanoyl-CoA trianion	InChI=1S/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-3/t14-,18-,19-,20+,24-/m1/s1	4-aminobutanoyl-coenzyme A(3-)	HHFBTTVZSVBPFP-CITAKDKDSA-K				formula	C25H40N8O17P3S
chebi:99578				N-[(5S,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide		497.584	InChI=1S/C27H35N3O6/c1-17-14-30(19(3)31)18(2)16-36-24-13-20(28-26(32)21-9-7-8-10-23(21)34-5)11-12-22(24)27(33)29(4)15-25(17)35-6/h7-13,17-18,25H,14-16H2,1-6H3,(H,28,32)/t17-,18-,25-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C	NNPXJSNOAUXSRD-QJMRKGMQSA-N	C27H35N3O6		chebi:24995		lincs	LSM-10957;	;formula	C27H35N3O6
chebi:86550				3,4-dimethoxycinnamyl acetate		trans-3,4-dimethoxycinnamyl acetate	InChI=1S/C13H16O4/c1-10(14)17-8-4-5-11-6-7-12(15-2)13(9-11)16-3/h4-7,9H,8H2,1-3H3/b5-4+	MVLZLHBOBVWBQS-SNAWJCMRSA-N	COc1ccc(\\C=C\\COC(C)=O)cc1OC	C13H16O4	236.26370	(2E)-3-(3,4-dimethoxyphenyl)prop-2-en-1-yl acetate		chebi:47622	chebi:51681		reaxys	2464864;	;formula	C13H16O4
chebi:17240		chebi:24932	chebi:14484		itaconate(2-)		C5H4O4	methylenesuccinic acid, ion(2-)	LVHBHZANLOWSRM-UHFFFAOYSA-L	InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/p-2	128.08286	2-methylidenebutanedioate	methylenesuccinate(2-)	[O-]C(=O)CC(=C)C([O-])=O	itaconate		chebi:28965		beilstein	3904702;	;kegg	C00490;	;formula	C5H4O4;	;gmelin	327340;	;cas	2964-00-3;	;metacyc	ITACONATE;	;reaxys	3904702
chebi:51812				ATTO 520-2		C22H27ClN2O7	InChI=1S/C22H26N2O3.ClHO4/c1-5-23-18-11-20-16(9-13(18)3)15(7-8-22(25)26)17-10-14(4)19(24-6-2)12-21(17)27-20;2-1(3,4)5/h9-12,23H,5-8H2,1-4H3,(H,25,26);(H,2,3,4,5)/b24-19-;	466.91176	YWLGQYDVSLBBTP-BMGIYVBOSA-N	[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(O)=O)c2cc1C	ATTO 520 free acid	N-[9-(2-carboxyethyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene]ethanaminium perchlorate		chebi:25384		formula	C22H27ClN2O7
chebi:125597				3-(2-chloro-10-phenothiazinyl)-N-methyl-1-propanamine		304.839	InChI=1S/C16H17ClN2S/c1-18-9-4-10-19-13-5-2-3-6-15(13)20-16-8-7-12(17)11-14(16)19/h2-3,5-8,11,18H,4,9-10H2,1H3	CNCCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	YHFXGBOUSIKGMZ-UHFFFAOYSA-N	C16H17ClN2S				lincs	LSM-37141;	;formula	C16H17ClN2S
chebi:35810				3-carboxy-3-hydroxypentanedioate		C6H6O7	OC(=O)C(O)(CC([O-])=O)CC([O-])=O	InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2	KRKNYBCHXYNGOX-UHFFFAOYSA-L	190.10764	3-carboxy-3-hydroxypentanedioate		chebi:35808		gmelin	330278;	;formula	C6H6O7
chebi:16066		chebi:19119	chebi:727	chebi:11311		11-cis-retinal		11-cis-Vitamin A aldehyde	11-cis-Retinene	CC(/C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C\\C=O	(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal	C20H28O	11-cis-vitamin A aldehyde	284.43570	NCYCYZXNIZJOKI-IOUUIBBYSA-N	11-cis-retinene	InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13+	11-cis-retinal	11-cis-Retinal		chebi:15035		kegg	C02110;	;hmdb	HMDB02152;	;formula	C20H28O;	;lipid_maps_instance	LMPR01090003;	;cas	564-87-4;	;metacyc	CPD-881;	;pmid	19830653	18563917	16026160	18606814	11161734	11390257	17003450	10655150	19339306	2440575	18370404;	;reaxys	1914181
chebi:21891		chebi:424380		N(6)-methyladenosine		6-Methylaminopurine D-riboside	VQAYFKKCNSOZKM-IOSLPCCCSA-N	6-Methylaminopurine ribonucleoside	6-Methylaminopurinosine	CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	N(6)-Methyladenosine	InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1	N-methyladenosine	N(6)-monomethyladenosine	6-Methylaminopurine riboside	6-Methyladenosine	C11H15N5O4	281.26790	(2R,3S,4R,5R)-2-Hydroxymethyl-5-(6-methylamino-purin-9-yl)-tetrahydro-furan-3,4-diol	m6a		chebi:25273		cas	1867-73-8;	;beilstein	42872;	;lincs	LSM-3835;	;pmid	323854;	;formula	C11H15N5O4	281.26790
chebi:95022				(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)-1-oxopropyl]amino]-1-oxobutyl]-N-(5-quinolinyl)-2-pyrrolidinecarboxamide		C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC2=CC=CC3=C2C=CC=N3)NC	C23H31N5O3	PUQVAXDZGUENDK-YSSFQJQWSA-N	InChI=1S/C23H31N5O3/c1-14(2)20(27-21(29)15(3)24-4)23(31)28-13-7-11-19(28)22(30)26-18-10-5-9-17-16(18)8-6-12-25-17/h5-6,8-10,12,14-15,19-20,24H,7,11,13H2,1-4H3,(H,26,30)(H,27,29)/t15-,19-,20-/m0/s1	425.525		chebi:16670		lincs	LSM-6255;	;formula	C23H31N5O3
chebi:129219				LSM-40770		YDHFMTCRVQBOGL-ZVDOUQERSA-N	InChI=1S/C22H33N3O3/c1-6-8-16-9-11-17(12-10-16)21-18(13-24(5)20(27)7-2)25(19(21)14-26)22(28)23-15(3)4/h6,8-12,15,18-19,21,26H,7,13-14H2,1-5H3,(H,23,28)/t18-,19+,21-/m0/s1	387.517	C22H33N3O3	CCC(=O)N(C)C[C@H]1[C@@H]([C@H](N1C(=O)NC(C)C)CO)C2=CC=C(C=C2)C=CC				lincs	LSM-40770;	;formula	C22H33N3O3
chebi:100784				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-phenyl-1-(2-pyridinylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester		HHLLHWFWRSRSTM-YXPKMTABSA-N	C25H25N3O4	COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@H]2N1CC5=CC=CC=N5)CO	431.485	InChI=1S/C25H25N3O4/c1-32-25(31)23-20(15-29)19-14-27-21(22(19)28(23)13-17-9-5-6-12-26-17)11-10-18(24(27)30)16-7-3-2-4-8-16/h2-12,19-20,22-23,29H,13-15H2,1H3/t19-,20-,22+,23-/m1/s1		chebi:46874		lincs	LSM-12158;	;formula	C25H25N3O4
chebi:108699				4-[[[(2R,3S)-10-[[cyclopropyl(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C28H35N3O6	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	JIVQHRCMRGEILI-RHGYRFJNSA-N	InChI=1S/C28H35N3O6/c1-17-13-31(18(2)16-32)27(34)22-5-4-6-23(29-26(33)20-11-12-20)25(22)37-24(17)15-30(3)14-19-7-9-21(10-8-19)28(35)36/h4-10,17-18,20,24,32H,11-16H2,1-3H3,(H,29,33)(H,35,36)/t17-,18+,24-/m0/s1	509.595		chebi:22723		lincs	LSM-20098;	;formula	C28H35N3O6
chebi:17911		chebi:21533	chebi:6609	chebi:14543		6-(N-acetyl-D-glucosaminyl-1-phosphono)-D-mannose		RNXZNQBQPLWVFU-YKIXKYLVSA-N	6-(N-acetyl-D-glucosaminylphosphono)-D-mannose	(N-acetyl-D-glucosaminyl)phospho-D-mannose	463.329	6-(N-acetyl-D-glucosaminylphospho)-D-mannose	[lysosomal-enzyme] N-acetyl-D-glucosaminyl-phospho-D-mannose	C14H26NO14P	[C@H]1([C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)NC(C)=O)OP(OC[C@@H]2[C@H]([C@@H]([C@H](O)[C@H](O2)O)O)O)(O)=O	InChI=1S/C14H26NO14P/c1-4(17)15-7-10(20)8(18)5(2-16)28-14(7)29-30(24,25)26-3-6-9(19)11(21)12(22)13(23)27-6/h5-14,16,18-23H,2-3H2,1H3,(H,15,17)(H,24,25)/t5-,6-,7-,8-,9-,10-,11+,12+,13+,14-/m1/s1				pmid	26630345;	;formula	C14H26NO14P
chebi:7638		chebi:65481		norswertianolin		4,6,8-trihydroxy-9-oxo-9H-xanthen-1-yl beta-D-glucopyranoside	422.33960	OC[C@H]1O[C@@H](Oc2ccc(O)c3oc4cc(O)cc(O)c4c(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(30-11)29-9-2-1-7(22)18-13(9)15(25)12-8(23)3-6(21)4-10(12)28-18/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19-/m1/s1	MYWLBRTZOYHDOU-FJMCMGCSSA-N	bellidin-8-O-beta-D-glucopyranoside	C19H18O11	8-(beta-D-glucopyranosyloxy)-1,3,5-trihydroxy-9H-xanthen-9-one		chebi:51149	chebi:22798		kegg	C10089;	;cba	520863;	;formula	C19H18O11	422.33960;	;cas	54954-12-0;	;reaxys	1694897;	;knapsack	C00002971;	;pmid	19771868	21355239	18336006	15490334	3889613	3482877
chebi:79007				tricosanoate		InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)/p-1	353.60270	C23H45O2	XEZVDURJDFGERA-UHFFFAOYSA-M	tricosanoate	CCCCCCCCCCCCCCCCCCCCCCC([O-])=O		chebi:58954	chebi:88081	chebi:58950		pmid	20671299;	;formula	C23H45O2
chebi:130004				N-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		UTVLUISVXZSARP-ZUDLYUOYSA-N	InChI=1S/C38H47F3N4O6/c1-25-22-45(26(2)24-46)36(48)32-21-31(43-37(49)42-30-15-13-29(14-16-30)38(39,40)41)17-18-33(32)51-27(3)10-8-9-19-50-34(25)23-44(4)35(47)20-28-11-6-5-7-12-28/h5-7,11-18,21,25-27,34,46H,8-10,19-20,22-24H2,1-4H3,(H2,42,43,49)/t25-,26-,27+,34-/m0/s1	712.800	C38H47F3N4O6	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4		chebi:24995		lincs	LSM-41555;	;formula	C38H47F3N4O6
chebi:123826				N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C30H44N4O5	BRKIAEBRDYHMFE-TZTMDHJLSA-N	540.695	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)30(37)26-17-25(32(4)5)10-11-27(26)39-23(3)9-7-8-16-38-28(21)19-33(6)29(36)24-12-14-31-15-13-24/h10-15,17,21-23,28,35H,7-9,16,18-20H2,1-6H3/t21-,22-,23-,28-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3		chebi:24995		lincs	LSM-35268;	;formula	C30H44N4O5
chebi:82815				3-(methylthio)propanoyl-CoA(4-)		InChI=1S/C25H42N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1	865.65900	C25H38N7O17P3S2	3-(methylthio)propanoyl-CoA	CSCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	SIEFLYWJLBNLAM-CITAKDKDSA-J		chebi:58342		pmid	24443527	21562561;	;formula	C25H38N7O17P3S2;	;metacyc	CPD-13546
chebi:95642				(2S,3R)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C27H34FN3O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)(C)O)O[C@@H]1CN(C)CC3=CC(=CC=C3)F)[C@H](C)CO	HVXCQDGXUZNQFT-KHCICDEESA-N	InChI=1S/C27H34FN3O4/c1-18-14-31(19(2)17-32)26(33)23-12-20(9-10-27(3,4)34)13-29-25(23)35-24(18)16-30(5)15-21-7-6-8-22(28)11-21/h6-8,11-13,18-19,24,32,34H,14-17H2,1-5H3/t18-,19-,24-/m1/s1	483.576				lincs	LSM-7021;	;formula	C27H34FN3O4
chebi:1374				3,4-dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carboxylic acid		COc1cc2OC(=C)C(=O)Nc2c(c1)C(O)=O	3,4-Dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carboxylic acid	InChI=1S/C11H9NO5/c1-5-10(13)12-9-7(11(14)15)3-6(16-2)4-8(9)17-5/h3-4H,1H2,2H3,(H,12,13)(H,14,15)	C11H9NO5	235.193	INZXOXPPCUXFBP-UHFFFAOYSA-N	Benzoxazolinate		chebi:25384		cas	105897-30-1;	;kegg	C11468;	;formula	C11H9NO5
chebi:78830				ascr#7		C[C@H](CC\\C=C\\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	C13H22O6	InChI=1S/C13H22O6/c1-8(5-3-4-6-12(16)17)18-13-11(15)7-10(14)9(2)19-13/h4,6,8-11,13-15H,3,5,7H2,1-2H3,(H,16,17)/b6-4+/t8-,9+,10-,11-,13-/m1/s1	GGHOMCWJOMBZEK-LHYQPRBASA-N	6R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-heptenoic acid	(2E,6R)-6-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]hept-2-enoic acid	274.31020		chebi:79020		smid	ascr%237%0D;	;cas	1139837-37-8;	;pmid	22253572	19665885	20422068	22701701	22239548	21423575	20151418	22665789	19346493	20135027	22503501;	;formula	C13H22O6;	;reaxys	22233384
chebi:120115				[(2R,3R,6S)-3-amino-6-[2-[4-(3-fluorophenyl)-1-triazolyl]ethyl]-2-oxanyl]methanol		C1C[C@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3=CC(=CC=C3)F)CO)N	320.363	InChI=1S/C16H21FN4O2/c17-12-3-1-2-11(8-12)15-9-21(20-19-15)7-6-13-4-5-14(18)16(10-22)23-13/h1-3,8-9,13-14,16,22H,4-7,10,18H2/t13-,14+,16-/m0/s1	C16H21FN4O2	BTTZOQWZJWSOIH-LZWOXQAQSA-N				lincs	LSM-31558;	;formula	C16H21FN4O2
chebi:84213				4-(phosphooxymethyl)-2-furancarboxaldehyde		206.08990	(5-formyl-3-furyl)methyl dihydrogen phosphate	XUMMAWMKFFMZAH-UHFFFAOYSA-N	C6H7O6P	InChI=1S/C6H7O6P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1-3H,4H2,(H2,8,9,10)	OP(O)(=O)OCc1coc(C=O)c1		chebi:33855		metacyc	CPD-7643;	;formula	C6H7O6P;	;pmid	25211225	24977328
chebi:113174				N-(1,8-dimethyl-3-pyrazolo[3,4-b]quinolinyl)propanamide		InChI=1S/C15H16N4O/c1-4-12(20)16-14-11-8-10-7-5-6-9(2)13(10)17-15(11)19(3)18-14/h5-8H,4H2,1-3H3,(H,16,18,20)	268.314	CCC(=O)NC1=NN(C2=C1C=C3C=CC=C(C3=N2)C)C	C15H16N4O	XRGUCZQJNYDYCA-UHFFFAOYSA-N				lincs	LSM-24585;	;formula	C15H16N4O
chebi:98417				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide		InChI=1S/C16H28N2O4/c1-18-8-12(19)9-21-10-15-14(18)6-5-13(22-15)7-16(20)17-11-3-2-4-11/h11-15,19H,2-10H2,1H3,(H,17,20)/t12-,13+,14+,15-/m1/s1	C16H28N2O4	CN1C[C@H](COC[C@@H]2[C@@H]1CC[C@H](O2)CC(=O)NC3CCC3)O	JDRFUATZRDBDCA-CBBWQLFWSA-N	312.405				lincs	LSM-9796;	;formula	C16H28N2O4
chebi:121053				N-[2-(cyclohexylamino)-1-(2-furanyl)-2-oxoethyl]-N-(2-furanylmethyl)-2-furancarboxamide		C1CCC(CC1)NC(=O)C(C2=CC=CO2)N(CC3=CC=CO3)C(=O)C4=CC=CO4	396.437	C22H24N2O5	InChI=1S/C22H24N2O5/c25-21(23-16-7-2-1-3-8-16)20(18-10-5-13-28-18)24(15-17-9-4-12-27-17)22(26)19-11-6-14-29-19/h4-6,9-14,16,20H,1-3,7-8,15H2,(H,23,25)	HEXMJJGHWGOAEY-UHFFFAOYSA-N				lincs	LSM-32496;	;formula	C22H24N2O5
chebi:55474				N-acyl-L-homoserine lactone		N-acyl-S-homoserine lactone	an N-acyl-L-homoserine lactone	[*]C(=O)N[C@H]1CCOC1=O	N-AHL	N-acyl-L-homoserine lactones	N-AHLs	(3S)-3-alkanamido-4,5-dihydrofuran-2(3H)-one	128.10600	C5H6NO3R	N-acyl-S-homoserine lactones	AHL	AHLs		chebi:22950	chebi:37622		kegg	C18049;	;pmid	17338438	10794136;	;formula	C5H6NO3R
chebi:133642				gamma-Glu-Val(1-)		(2S)-2-azaniumyl-5-{[(1S)-1-carboxylato-2-methylpropyl]amino}-5-oxopentanoate	gamma-L-glutamyl-L-valinate	AQAKHZVPOOGUCK-XPUUQOCRSA-M	gamma-L-Glu-L-Val(1-)	C10H17N2O5	InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-7(13)4-3-6(11)9(14)15/h5-6,8H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/p-1/t6-,8-/m0/s1	245.253	C(=O)([C@H](CCC(=O)N[C@@H](C(C)C)C(=O)[O-])[NH3+])[O-]	gamma-glutamylvalinate				formula	C10H17N2O5
chebi:10045				Wyerone		InChI=1S/C15H14O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11H,3H2,1-2H3/b5-4-,11-9+	Wyerone	CC\\C=C/C#CC(=O)c1ccc(\\C=C\\C(=O)OC)o1	258.270	C15H14O4	NQZCQIDFBYCBAU-JHGYFVHDSA-N		chebi:48847		cas	20079-30-5;	;kegg	C08465;	;knapsack	C00001299;	;formula	C15H14O4
chebi:43561				N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide		C12H15N3O2S	InChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3	N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE	N-(2-(Methylamino)ethyl)-5-isoquinolinesulfonamide	N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide	265.33252	PJWUXKNZVMEPPH-UHFFFAOYSA-N	CNCCNS(=O)(=O)c1cccc2cnccc12		chebi:35358		beilstein	6337250;	;pdbechem	IQS;	;formula	C12H15N3O2S;	;cas	84478-11-5;	;drugbank	DB07997;	;lincs	LSM-2410
chebi:95969				N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide		539.645	ZKVMCHGVVVSISB-UNVFRBQDSA-N	C28H33N3O6S	InChI=1S/C28H33N3O6S/c1-19-16-31(20(2)18-32)38(34,35)27-12-11-21(23-9-5-6-10-24(23)36-4)14-25(27)37-26(19)17-30(3)28(33)22-8-7-13-29-15-22/h5-15,19-20,26,32H,16-18H2,1-4H3/t19-,20+,26-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)C(=O)C4=CN=CC=C4)[C@H](C)CO		chebi:25529		lincs	LSM-7348;	;formula	C28H33N3O6S
chebi:110245				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		C24H30N2O7S	YUJPPMQDMPRDFH-ZDUIBRFZSA-N	InChI=1S/C24H30N2O7S/c1-3-9-25-23(28)13-17-12-20-19-10-15(7-8-21(19)33-24(20)22(14-27)32-17)26-34(29,30)18-6-4-5-16(11-18)31-2/h4-8,10-11,17,20,22,24,26-27H,3,9,12-14H2,1-2H3,(H,25,28)/t17-,20+,22-,24-/m0/s1	490.571	CCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)OC		chebi:35358		lincs	LSM-21694;	;formula	C24H30N2O7S
chebi:3056				Benzyl viologen		C24H22N2	Benzyl viologen	LUAZZOXZPVVGSO-UHFFFAOYSA-N	C(c1ccccc1)[n+]1ccc(cc1)-c1cc[n+](Cc2ccccc2)cc1	338.446	InChI=1S/C24H22N2/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22/h1-18H,19-20H2/q+2				cas	13096-46-3;	;kegg	C00915;	;formula	C24H22N2
chebi:51342				ampicillin potassium		potassium 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate	InChI=1S/C16H19N3O4S.K/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1	JWUWRSHQQLUTRD-YWUHCJSESA-M	potassium (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	C16H18KN3O4S	387.49624	[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O				cas	23277-71-6;	;beilstein	6039988;	;formula	C16H18KN3O4S
chebi:116453				5-[[4-[2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]-2-furancarboxylic acid		OBFVZGKWVQGPIN-UHFFFAOYSA-N	InChI=1S/C22H16FNO5/c1-27-21-11-14(10-16(12-24)15-3-5-17(23)6-4-15)2-8-19(21)28-13-18-7-9-20(29-18)22(25)26/h2-11H,13H2,1H3,(H,25,26)	393.365	COC1=C(C=CC(=C1)C=C(C#N)C2=CC=C(C=C2)F)OCC3=CC=C(O3)C(=O)O	C22H16FNO5				lincs	LSM-27907;	;formula	C22H16FNO5
chebi:552760				(1R)-1,5-anhydro-1-[(3S,4S,5R)-3-(hexacosanoylamino)-4,5-dihydroxynonadecyl]-D-galactitol		(1R)-1,5-anhydro-1-[(3S,4S,5R)-3-(hexacosanoylamino)-4,5-dihydroxynonadecyl]-D-galactitol	856.34950	InChI=1S/C51H101NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(55)52-43(40-41-45-49(57)51(59)50(58)46(42-53)60-45)48(56)44(54)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-46,48-51,53-54,56-59H,3-42H2,1-2H3,(H,52,55)/t43-,44+,45+,46+,48-,49-,50-,51+/m0/s1	(2S,3S,4R)-1-CH2-(alpha-D-galactopyranosyl)-2-hexacosanamido-1,3,4-octadecanetriol	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	(2S,3S,4R)-1-CH2-(alpha-D-galactopyranosyl)-2-(N-hexacosanoylamino)-1,3,4-octadecanetriol	BNYLLEHBKIGJHB-XHSUSRKPSA-N	C51H101NO8	(3'S,4'S,5'R)-1-C-(3'-hexacosanoylamino-4',5'-dihydroxynonadecyl)-alpha-D-galactopyranoside				pmid	19949076	15496103	22195564	18993065	15258945	14657217;	;formula	C51H101NO8;	;reaxys	9984901
chebi:106572				N-[(4R,7S,8S)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		FTTNYZAODGCOSV-GSHUGGBRSA-N	InChI=1S/C25H37N3O5/c1-6-23(29)26-19-10-11-21-20(12-19)25(31)27(4)14-22(32-5)16(2)13-28(17(3)15-33-21)24(30)18-8-7-9-18/h10-12,16-18,22H,6-9,13-15H2,1-5H3,(H,26,29)/t16-,17+,22+/m0/s1	459.579	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C	C25H37N3O5		chebi:24995		lincs	LSM-17930;	;formula	C25H37N3O5
chebi:59213				cefpiramide		(6R,7R)-7-{[(2R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C(O)=O	cefpiramido	7beta-[(2R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid	C25H24N8O7S2	InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23-/m1/s1	cefpiramidum	612.63700	PWAUCHMQEXVFJR-PMAPCBKXSA-N	cefpiramide		chebi:23066	chebi:33575		wikipedia	Cefpiramide;	;cas	70797-11-4;	;kegg	D03428;	;formula	C25H24N8O7S2;	;patent	US4160087	BE833063	US4156724;	;beilstein	8179314;	;drugbank	DB00430
chebi:82931				4-vinylphenol sulfate		IETVQHUKTKKBFF-UHFFFAOYSA-N	InChI=1S/C8H8O4S/c1-2-7-3-5-8(6-4-7)12-13(9,10)11/h2-6H,1H2,(H,9,10,11)	C=1(C=CC(OS(O)(=O)=O)=CC1)C=C	4-ethenylphenyl hydrogen sulfate	200.213	C8H8O4S		chebi:37919		pmid	12478566	24014485;	;formula	C8H8O4S
chebi:67899				isoacetovanillone		3-Hydroxy-4-methoxyacetophenone	YLTGFGDODHXMFB-UHFFFAOYSA-N	C9H10O3	InChI=1S/C9H10O3/c1-6(10)7-3-4-9(12-2)8(11)5-7/h3-5,11H,1-2H3	COc1ccc(cc1O)C(C)=O	1-(3-Hydroxy-4-methoxyphenyl)ethanone	166.17390		chebi:51683		pmid	21443171;	;formula	C9H10O3
chebi:45215				3-pyrrolidin-1-yl-N-[6-(3-pyrrolidin-1-ylpropionylamino)acridin-3-yl]propionamide		N,N'-acridine-3,6-diylbis(3-pyrrolidin-1-ylpropanamide)	C27H33N5O2	[H]N(C(=O)C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])C([H])([H])C1([H])[H])c1c([H])c([H])c2c([H])c3c([H])c([H])c(N([H])C(=O)C([H])([H])C([H])([H])N4C([H])([H])C([H])([H])C([H])([H])C4([H])[H])c([H])c3nc2c1[H]	WQSTTZVZUNIDBE-UHFFFAOYSA-N	3-PYRROLIDIN-1-YL-N-[6-(3-PYRROLIDIN-1-YL-PROPIONYLAMINO)-ACRIDIN-3-YL]-PROPIONAMIDE	InChI=1S/C27H33N5O2/c33-26(9-15-31-11-1-2-12-31)28-22-7-5-20-17-21-6-8-23(19-25(21)30-24(20)18-22)29-27(34)10-16-32-13-3-4-14-32/h5-8,17-19H,1-4,9-16H2,(H,28,33)(H,29,34)	459.58342		chebi:46737		pdbechem	PYN;	;formula	C27H33N5O2
chebi:89275				PG(18:1(11Z)/18:1(9Z))		GPG(18:1/18:1)	PG(36:2)	Phosphatidylglycerol(36:2)	775.046	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	GPG(18:1w7/18:1w9)	GPG(18:1n7/18:1n9)	1-(11Z-Octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-glycerol)	PG(18:1/18:1)	PG(18:1w7/18:1w9)	PG(18:1n7/18:1n9)	MANUXINXZIXGSR-ZRXIRQNBSA-N	Phosphatidylglycerol(18:1w7/18:1w9)	[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid	Phosphatidylglycerol(18:1/18:1)	1-Vaccenoyl-2-oleoyl-sn-glycero-3-phosphoglycerol	C42H79O10P	GPG(36:2)	Phosphatidylglycerol(18:1n7/18:1n9)	InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,18,20,39-40,43-44H,3-12,14,16-17,19,21-38H2,1-2H3,(H,47,48)/b15-13-,20-18-/t39-,40+/m0/s1		chebi:17517		hmdb	HMDB10619;	;pmid	20671299;	;formula	C42H79O10P
chebi:83735				(S)-vinclozolin		C12H9Cl2NO3	FSCWZHGZWWDELK-LBPRGKRZSA-N	C[C@]1(OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1)C=C	286.11100	(5S)-3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-2,4-oxazolidinedione	InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3/t12-/m0/s1		chebi:83732		formula	C12H9Cl2NO3
chebi:33543				sulfonate		InChI=1S/H2O3S/c1-4(2)3/h4H,(H,1,2,3)/p-1	81.07214	[H]S([O-])(=O)=O	hydridotrioxidosulfate(1-)	HO3S	[SHO3](-)	SHO3(-)	sulfonates	BDHFUVZGWQCTTF-UHFFFAOYSA-M				gmelin	971569;	;formula	HO3S
chebi:112656				3-(2-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		C23H33FN6O4	476.545	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@@H](C)CO	InChI=1S/C23H33FN6O4/c1-16-12-29(17(2)14-31)22(32)9-6-10-30-18(11-25-27-30)15-34-21(16)13-28(3)23(33)26-20-8-5-4-7-19(20)24/h4-5,7-8,11,16-17,21,31H,6,9-10,12-15H2,1-3H3,(H,26,33)/t16-,17+,21+/m1/s1	HYXYHDZNHQRBPW-WWMYMODYSA-N		chebi:24995		lincs	LSM-24066;	;formula	C23H33FN6O4
chebi:75427				deuterated fatty acid		deuterated fatty acids		chebi:35366		formula	
chebi:124101				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		594.701	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	NYKHOXZKFLRULB-WTBTXGFSSA-N	InChI=1S/C35H38N4O5/c1-24-20-39(25(2)23-40)35(42)31-19-28(37-34(41)27-15-17-36-18-16-27)11-14-32(31)44-33(24)22-38(3)21-26-9-12-30(13-10-26)43-29-7-5-4-6-8-29/h4-19,24-25,33,40H,20-23H2,1-3H3,(H,37,41)/t24-,25-,33-/m1/s1	C35H38N4O5		chebi:35618		lincs	LSM-35543;	;formula	C35H38N4O5
chebi:119863				N-(3-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine		InChI=1S/C11H8FN5/c12-7-2-1-3-8(4-7)16-10-9-5-15-17-11(9)14-6-13-10/h1-6H,(H2,13,14,15,16,17)	C1=CC(=CC(=C1)F)NC2=NC=NC3=C2C=NN3	229.214	MOPUQFYNNVMCTC-UHFFFAOYSA-N	C11H8FN5				lincs	LSM-31307;	;formula	C11H8FN5
chebi:114665				2,4-dimethyl-5-[2-[[1-(4-methylphenyl)-5-tetrazolyl]thio]-1-oxoethyl]-1H-pyrrole-3-carboxylic acid ethyl ester		InChI=1S/C19H21N5O3S/c1-5-27-18(26)16-12(3)17(20-13(16)4)15(25)10-28-19-21-22-23-24(19)14-8-6-11(2)7-9-14/h6-9,20H,5,10H2,1-4H3	KZUCFQLQDUSNBZ-UHFFFAOYSA-N	CCOC(=O)C1=C(NC(=C1C)C(=O)CSC2=NN=NN2C3=CC=C(C=C3)C)C	399.469	C19H21N5O3S				lincs	LSM-26127;	;formula	C19H21N5O3S
chebi:17466		chebi:5220	chebi:21160	chebi:13334		GDP-D-mannuronate		Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C([O-])=O)[C@@H](O)[C@H]1O	InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/p-3/t3-,5-,6+,7+,8-,9+,10+,13-,15?/m1/s1	616.30250	C16H20N5O17P2	guanosine 5'-[3-(D-mannopyranosyluronate) diphosphate]	DNBSDUDYNPJVCN-MVUGPJFESA-K				metacyc	CPD-1828;	;formula	C16H20N5O17P2
chebi:110402				1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-fluorophenyl)urea		498.548	InChI=1S/C26H31FN4O5/c1-30-8-10-31(11-9-30)24(33)14-19-13-21-20-12-18(6-7-22(20)36-25(21)23(15-32)35-19)29-26(34)28-17-4-2-16(27)3-5-17/h2-7,12,19,21,23,25,32H,8-11,13-15H2,1H3,(H2,28,29,34)/t19-,21-,23-,25+/m0/s1	C26H31FN4O5	CN1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)F	PSOSBQVEQWFUAG-YALMDMJRSA-N				lincs	LSM-21850;	;formula	C26H31FN4O5
chebi:16923		chebi:21708	chebi:12503		N-formyl-L-aspartate(2-)		159.09694	C5H5NO5	(2S)-2-(formylamino)butanedioate	N-formyl-L-aspartate	MQUUQXIFCBBFDP-VKHMYHEASA-L	InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-2/t3-/m0/s1	[H]C(=O)N[C@@H](CC([O-])=O)C([O-])=O		chebi:59874	chebi:28965		pmid	3308850	5823108;	;formula	C5H5NO5
chebi:110195				5-ethyl-1-[4-hydroxy-3-(hydroxymethyl)-2-oxolanyl]pyrimidine-2,4-dione		256.256	InChI=1S/C11H16N2O5/c1-2-6-3-13(11(17)12-9(6)16)10-7(4-14)8(15)5-18-10/h3,7-8,10,14-15H,2,4-5H2,1H3,(H,12,16,17)	QFVJRGJHSZSRJI-UHFFFAOYSA-N	CCC1=CN(C(=O)NC1=O)C2C(C(CO2)O)CO	C11H16N2O5				lincs	LSM-21643;	;formula	C11H16N2O5
chebi:93115				N-[4-(4-methoxyphenyl)-2-thiazolyl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]acetamide		C23H19N5O2S2	461.562	CC1=CC2=CC=CC=C2N3C1=NN=C3SCC(=O)NC4=NC(=CS4)C5=CC=C(C=C5)OC	VTIQOPXBRQFVHQ-UHFFFAOYSA-N	InChI=1S/C23H19N5O2S2/c1-14-11-16-5-3-4-6-19(16)28-21(14)26-27-23(28)32-13-20(29)25-22-24-18(12-31-22)15-7-9-17(30-2)10-8-15/h3-12H,13H2,1-2H3,(H,24,25,29)				lincs	LSM-3422;	;formula	C23H19N5O2S2
chebi:9240				spirolucidine		InChI=1S/C30H49N3O2/c1-18-10-21(25-6-5-9-33(20(3)34)28(25)13-18)14-24-7-8-29(35)30(31-24)16-22-11-19(2)12-27-26(22)15-23(30)17-32(27)4/h18-19,21-28,31H,5-17H2,1-4H3/t18-,19+,21+,22-,23+,24+,25+,26+,27-,28-,30-/m0/s1	(1R,2S,4S,6R,6'R,8S,9R)-6'-{[(4aR,5R,7S,8aS)-1-acetyl-7-methyldecahydroquinolin-5-yl]methyl}-6,12-dimethyl-3'H-spiro[12-azatricyclo[6.2.2.0(4,9)]dodecane-2,2'-piperidin]-3'-one	[H][C@@]12C[C@@H](C)C[C@@H]3N(C)C[C@@H](C[C@]13[H])[C@]1(C2)N[C@H](CCC1=O)C[C@@]1([H])C[C@H](C)C[C@]2([H])N(CCC[C@]12[H])C(C)=O	C30H49N3O2	483.72908	DOAGKNAZGHOTJU-PALKDTOHSA-N	Spirolucidine				beilstein	5659906;	;cas	89647-79-0;	;kegg	C09903;	;knapsack	C00001959;	;formula	C30H49N3O2
chebi:33864				gulonates				chebi:33760		
chebi:28860		chebi:21016	chebi:10395	chebi:40973		beta-D-glucuronic acid		AEMOLEFTQBMNLQ-QIUUJYRFSA-N	O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	GlcAb	beta-D-Glucuronic acid	beta-D-glucopyranuronic acid	194.13940	C6H10O7	InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1	GlcAbeta	(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-carboxylic acid	beta-D-Glucopyranuronic acid		chebi:47952		wikipedia	Glucuronic_acid;	;pdbechem	BDP;	;kegg	C08350;	;gmelin	2497864;	;formula	C6H10O7;	;beilstein	1427744;	;pmid	22770225	19443021	25568069;	;metacyc	CPD-12521;	;knapsack	C00001123;	;reaxys	1427744
chebi:112036				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=NC=C3)C	PWNDPCFAFIGLCA-XLNZFTOWSA-N	496.600	InChI=1S/C27H36N4O5/c1-6-7-25(32)29-21-8-9-23-22(14-21)27(34)30(4)16-24(35-5)18(2)15-31(19(3)17-36-23)26(33)20-10-12-28-13-11-20/h8-14,18-19,24H,6-7,15-17H2,1-5H3,(H,29,32)/t18-,19+,24+/m0/s1	C27H36N4O5		chebi:24995		lincs	LSM-23449;	;formula	C27H36N4O5
chebi:92455				5-hydroxy-2-(4-methoxyphenyl)-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one		592.546	InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28-/m0/s1	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O	C28H32O14	YFVGIJBUXMQFOF-JCXAZDOFSA-N				lincs	LSM-2566;	;formula	C28H32O14
chebi:9400				tangeretin		5,6,7,8,4'-Pentamethoxyflavone	InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3	372.36860	ULSUXBXHSYSGDT-UHFFFAOYSA-N	4',5,6,7,8-pentamethoxyflavone	C20H20O7	COc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1	Tangeretin	5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one	tangeritin	5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one		chebi:38724		wikipedia	Tangeritin;	;lincs	LSM-2548;	;kegg	C10190;	;formula	C20H20O7;	;lipid_maps_instance	LMPK12111443;	;cas	481-53-8;	;patent	CN102344429	CN101947215;	;knapsack	C00001105;	;reaxys	351695;	;beilstein	351695;	;hmdb	HMDB30539;	;pmid	22585555	23265538	22476082	23254473	23137376	22850615
chebi:110860				4-fluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		565.699	InChI=1S/C28H40FN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20+,21-,27-/m1/s1	OPIQAKQROYPQNZ-FGCFSOHPSA-N	C28H40FN3O6S	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-22304;	;formula	C28H40FN3O6S
chebi:48039		chebi:24035	chebi:48037		dihydroflavonols		OC1([*])C(=O)c2c([*])c([*])c([*])c([*])c2OC1([*])c1c([*])c([*])c([*])c([*])c1[*]	a dihydroflavonol	3-hydroxyflavanone	Dihydroflavonol	2,3-dihydroflavonols	229.16660	C15HO3R11		chebi:24697		kegg	C15570;	;formula	C15HO3R11
chebi:126574				(2R)-2-[(4R,5R)-8-(1-cyclopentenyl)-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C26H40N2O4S/c1-19-15-28(20(2)18-29)33(30,31)26-13-12-23(22-10-6-7-11-22)14-24(26)32-25(19)17-27(3)16-21-8-4-5-9-21/h10,12-14,19-21,25,29H,4-9,11,15-18H2,1-3H3/t19-,20-,25+/m1/s1	C26H40N2O4S	476.674	WSZNVWRQIODTEG-FHAGJXEFSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)CC4CCCC4)[C@H](C)CO		chebi:35618		lincs	LSM-38138;	;formula	C26H40N2O4S
chebi:5527				Goyazensolide		Goyazensolide	OTGBKMRHZRRKBB-OKMRAYSCSA-N	360.359	InChI=1S/C19H20O7/c1-9(2)17(22)24-13-5-11(8-20)12-6-15(21)19(4,26-12)7-14-16(13)10(3)18(23)25-14/h5-6,13-14,16,20H,1,3,7-8H2,2,4H3/b11-5-/t13-,14+,16+,19-/m1/s1	C19H20O7	CC(=C)C(=O)O[C@@H]1\\C=C(CO)/C2=CC(=O)[C@@](C)(C[C@@H]3OC(=O)C(=C)[C@@H]13)O2		chebi:73011		cas	60066-35-5;	;kegg	C09467;	;knapsack	C00003293;	;formula	C19H20O7
chebi:104080				7-[3-(4-ethyl-1-piperazinyl)-2-hydroxypropoxy]-4-methyl-1-benzopyran-2-one		CLDQJIAOGPECPO-UHFFFAOYSA-N	346.421	InChI=1S/C19H26N2O4/c1-3-20-6-8-21(9-7-20)12-15(22)13-24-16-4-5-17-14(2)10-19(23)25-18(17)11-16/h4-5,10-11,15,22H,3,6-9,12-13H2,1-2H3	CCN1CCN(CC1)CC(COC2=CC3=C(C=C2)C(=CC(=O)O3)C)O	C19H26N2O4				lincs	LSM-15438;	;formula	C19H26N2O4
chebi:117226				2-methyl-N-(2-naphthalenyl)-3-furancarboxamide		BCQQHBSOPLVZGY-UHFFFAOYSA-N	InChI=1S/C16H13NO2/c1-11-15(8-9-19-11)16(18)17-14-7-6-12-4-2-3-5-13(12)10-14/h2-10H,1H3,(H,17,18)	251.281	CC1=C(C=CO1)C(=O)NC2=CC3=CC=CC=C3C=C2	C16H13NO2				lincs	LSM-28675;	;formula	C16H13NO2
chebi:110342				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		JUGVVXKOEIJUBH-PAGYXIEPSA-N	InChI=1S/C27H32N2O5/c1-16(18-5-3-2-4-6-18)28-26(32)14-20-13-22-21-12-19(29-25(31)11-17-7-8-17)9-10-23(21)34-27(22)24(15-30)33-20/h2-6,9-10,12,16-17,20,22,24,27,30H,7-8,11,13-15H2,1H3,(H,28,32)(H,29,31)/t16-,20-,22+,24+,27-/m1/s1	464.554	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	C27H32N2O5				lincs	LSM-21791;	;formula	C27H32N2O5
chebi:75996				2-arachidonoyl-2'-monolysocardiolipin(2-)		1'-[1-acyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho],3'-[1-acyl,2-hydroxy-sn-glycero-3-phospho]-glycerol	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O	C31H48O16P2R2	1'-[1-acyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho],3'-[1-acyl,2-hydroxy-sn-glycero-3-phospho]-glycerol(2-)	arachidonoylmonolysocardiolipin(2-)		chebi:64743		formula	C31H48O16P2R2
chebi:115028				4-(4-chlorophenyl)-1-(6-fluoro-2-pyridinyl)-3-pyrazolamine		C1=CC(=NC(=C1)F)N2C=C(C(=N2)N)C3=CC=C(C=C3)Cl	InChI=1S/C14H10ClFN4/c15-10-6-4-9(5-7-10)11-8-20(19-14(11)17)13-3-1-2-12(16)18-13/h1-8H,(H2,17,19)	C14H10ClFN4	DTVVDWOJSTZXJT-UHFFFAOYSA-N	288.708				lincs	LSM-26490;	;formula	C14H10ClFN4
chebi:64302				cyanamide(2-)		CN2	methanediylidenediazanide	InChI=1S/CN2/c2-1-3/q-2	YNPNDPSDUHYDEO-UHFFFAOYSA-N	40.02410	[N-]=C=[N-]				formula	CN2
chebi:67828				rel-(3aR,4S,6aS,7R,9aR,10aS)-10a-Hydroxy-7-isopropyl-1,4,9a-trimethyl-4,5,6,6a,7,8,9,9a,10,10a-decahydro-3aH-dicyclopenta[a,d]cycloocten-3-one		DJXIIUFLBYBOFZ-IKSQAYNDSA-N	[H][C@@]12CC[C@H](C)[C@@]3([H])C(=O)C=C(C)[C@]3(O)C[C@@]1(C)CC[C@@H]2C(C)C	C20H32O2	InChI=1S/C20H32O2/c1-12(2)15-8-9-19(5)11-20(22)14(4)10-17(21)18(20)13(3)6-7-16(15)19/h10,12-13,15-16,18,22H,6-9,11H2,1-5H3/t13-,15+,16-,18-,19+,20+/m0/s1	304.46690				pmid	21384863;	;formula	C20H32O2
chebi:42770				(2R,4S)-2-\{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl\}-N-[(1R)-1-benzyl-2-hydroxyethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide		C32H38N4O4S	USQYZVYUUXQZHL-IIHCQYLKSA-N	InChI=1S/C32H38N4O4S/c1-32(2)28(30(40)34-25(21-37)18-22-12-6-3-7-13-22)36-31(41-32)27(29(39)33-20-24-16-10-5-11-17-24)35-26(38)19-23-14-8-4-9-15-23/h3-17,25,27-28,31,36-37H,18-21H2,1-2H3,(H,33,39)(H,34,40)(H,35,38)/t25-,27-,28+,31-/m1/s1	(2R,4S)-2-{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-N-[(1R)-1-benzyl-2-hydroxyethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide	574.73468	[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@]1([H])N([H])[C@]([H])(SC1(C([H])([H])[H])C([H])([H])[H])[C@]([H])(N([H])C(=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C(=O)N([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID (HYDROXYMETHYL-2-PHENYLETHYL)AMIDE		chebi:48881		pdbechem	G26;	;formula	C32H38N4O4S
chebi:94611				(1S,3aR,3bR,5aS,9aS,9bR,11aS)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-7-one		C[C@]12CC[C@@H]3[C@H]([C@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(COC(=O)C4)C	306.440	QSLJIVKCVHQPLV-FXZUXNBISA-N	C19H30O3	InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14+,15+,17-,18-,19-/m0/s1		chebi:26766		lincs	LSM-5544;	;formula	C19H30O3
chebi:122671				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C27H38N4O4	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CC=CC=N3)C)OC)C	482.616	OXTPNGYEOOIGNP-WZOHSFFVSA-N	InChI=1S/C27H38N4O4/c1-6-9-26(32)29-21-11-12-23-24(14-21)35-18-20(3)31(16-22-10-7-8-13-28-22)15-19(2)25(34-5)17-30(4)27(23)33/h7-8,10-14,19-20,25H,6,9,15-18H2,1-5H3,(H,29,32)/t19-,20+,25+/m0/s1		chebi:24995		lincs	LSM-34114;	;formula	C27H38N4O4
chebi:36315		chebi:35770	chebi:26040		glycerophosphoinositol		glycerophosphoinositols	GPI	Glycerophosphoinositol		chebi:37739		pmid	14706866;	;formula	
chebi:63764				2,3-dioleoyl-1-alpha-D-galactosyl-sn-glycerol		2,3-di-O-oleoyl-1-O-(alpha-D-galactosyl)-sn-glycero	InChI=1S/C45H82O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39,42-46,49-51H,3-16,21-37H2,1-2H3/b19-17-,20-18-/t38-,39+,42-,43-,44+,45-/m0/s1	C45H82O10	1-O-alpha-D-Galp-2,3-di-O-Ole-sn-GRO	783.12660	FYKCSQSTKDUTFT-GMUCFJDWSA-N	(2R)-3-(alpha-D-galactopyranosyloxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	2,3-di-O-oleoyl-1-O-(alpha-D-galactopyranosyl)-sn-glycero	1-alpha-D-galactosyl-2,3-dioleoyl-sn-glycerol		chebi:63763		reaxys	21669295;	;formula	C45H82O10;	;pmid	21601180
chebi:131034				[(1S,2aS,8bS)-2-[(2-chlorophenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol		InChI=1S/C18H19ClN2O/c19-14-7-3-1-5-12(14)10-21-16-9-20-15-8-4-2-6-13(15)18(16)17(21)11-22/h1-8,16-18,20,22H,9-11H2/t16-,17-,18+/m1/s1	KPOCFUKXMSWGQF-KURKYZTESA-N	C18H19ClN2O	C1[C@@H]2[C@@H]([C@H](N2CC3=CC=CC=C3Cl)CO)C4=CC=CC=C4N1	314.810				lincs	LSM-42582;	;formula	C18H19ClN2O
chebi:28401		chebi:21523	chebi:7129		N-acetyl-D-glucosaminide		N-Acetyl-D-glucosaminide	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1O[*]	220.19990	N-acetyl-D-glucosaminides	C8H14NO6R		chebi:28000	chebi:35373		kegg	C03518;	;formula	C8H14NO6R
chebi:90583				4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-D-ribitol		4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-D-ribitol	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-D-ribitol	C13H25NO10	2-O-(N-acetyl-beta-D-glucosaminyl)ribitol	355.339	InChI=1S/C13H25NO10/c1-5(18)14-9-12(22)11(21)8(4-17)24-13(9)23-7(3-16)10(20)6(19)2-15/h6-13,15-17,19-22H,2-4H2,1H3,(H,14,18)/t6-,7+,8+,9+,10-,11+,12+,13+/m0/s1	4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-D-ribitol	beta-D-GlcpNAc-(1->4)-D-Rib-ol	NYPXFLPLYKUBGD-SKCKNYEVSA-N	beta-D-GlcNAc-(1->4)-D-Rib-ol	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@@H]([C@H]([C@H](CO)O)O)CO				cas	21150-24-3;	;reaxys	5301159;	;formula	C13H25NO10;	;pmid	6184159
chebi:99946				2-[(3R,6aR,8R,10aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		C31H34N2O6	C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC4=C(C=C3)OCO4)O)O[C@H]1CC(=O)NC5=CC=C(C=C5)C6=CC=CC=C6	OJBHRHOQEWVARJ-LCQQBMRFSA-N	InChI=1S/C31H34N2O6/c34-25-17-33(16-21-6-13-28-29(14-21)38-20-37-28)27-12-11-26(39-30(27)19-36-18-25)15-31(35)32-24-9-7-23(8-10-24)22-4-2-1-3-5-22/h1-10,13-14,25-27,30,34H,11-12,15-20H2,(H,32,35)/t25-,26-,27-,30+/m1/s1	530.613				lincs	LSM-11325;	;formula	C31H34N2O6
chebi:34599				CGH 2466		Nc1nc(c(s1)-c1ccncc1)-c1ccc(Cl)c(Cl)c1	322.214	C14H9Cl2N3S	BEPGKLOHQTXUHX-UHFFFAOYSA-N	CGH 2466	InChI=1S/C14H9Cl2N3S/c15-10-2-1-9(7-11(10)16)12-13(20-14(17)19-12)8-3-5-18-6-4-8/h1-7H,(H2,17,19)				cas	252198-68-8;	;kegg	C14128;	;formula	C14H9Cl2N3S
chebi:53088				alizarin complexone		PWIGYBONXWGOQE-UHFFFAOYSA-N	InChI=1S/C19H15NO8/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24)	{[(3,4-Dihydroxy-2-anthraquinonyl)methyl]imino}diacetic acid dihydrate	Alizarine Fluorine Blue	2,2'-{[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl]imino}diacetic acid	Alizarine complexon	Alizarin Fluorine Blue	C19H15NO8	OC(=O)CN(CC(O)=O)Cc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O	1,2-Dihydroxy-anthrachinon-3-methylen-iminodiessigsaeure	385.32430	Alizarine complexone	Alizarin complexone	3-Aminomethylalizarin-N,N-diacetic acid	Az-C	Alizarinkomplexon	3,4-Dihydroxyanthraquinon-2-ylmethyliminodi(acetic acid)	Alizarin complexon		chebi:35692	chebi:37484		beilstein	2190028;	;cas	3952-78-1;	;gmelin	63214;	;formula	C19H15NO8;	;pmid	14500876
chebi:91703				3-(2-fluorophenyl)-6-[4-methoxy-3-(3-oxolanyloxy)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine		InChI=1S/C21H19FN4O3S/c1-27-18-7-6-13(10-19(18)29-14-8-9-28-11-14)17-12-30-21-24-23-20(26(21)25-17)15-4-2-3-5-16(15)22/h2-7,10,14H,8-9,11-12H2,1H3	DABWMCYEHVDPBR-UHFFFAOYSA-N	426.466	COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4F)OC5CCOC5	C21H19FN4O3S				lincs	LSM-1553;	;formula	C21H19FN4O3S
chebi:16775		chebi:19955	chebi:11751	chebi:1673		3-aci-nitropropanoic acid		3-[hydroxy(oxido)imino]propanoic acid	3-aci-Nitropropanoate	C3H5NO4	119.07614	3-(hydroxynitrorylidene)propanoic acid	3-aci-Nitropropionic acid	3-aci-nitropropanoic acid	DCSLGQYKPBZRHI-UHFFFAOYSA-N	3-aci-Nitoropropionic acid	OC(=O)C\\C=[N+](/O)[O-]	InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H,5,6)(H,7,8)		chebi:16348		kegg	C03071;	;formula	C3H5NO4
chebi:17478		chebi:8750	chebi:13432	chebi:13806	chebi:13753	chebi:2554	chebi:13805	chebi:22291		aldehyde		[H]C([*])=O	Aldehyd	aldehyde	CHOR	an aldehyde	Aldehyde	aldehidos	aldehydes	aldehydum	RC(=O)H	RCHO	aldehido	29.01800				kegg	C00071;	;formula	CHOR
chebi:119				D-synephrine		(-)-p-hydroxy-alpha-[(methylamino)methyl]benzyl alcohol	4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol	YRCWQPVGYLYSOX-VIFPVBQESA-N	D(-)-Synephrine	(-)-Oxedrine	(-)-Synephrine	(-)-Sympatol	InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1	(-)-4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol	C9H13NO2	167.20500	CNC[C@H](O)c1ccc(O)cc1		chebi:29081		beilstein	3198818;	;kegg	C01869;	;hmdb	HMDB04826;	;formula	C9H13NO2;	;cas	614-35-7;	;reaxys	3198818;	;pmid	8255371	8833327;	;metacyc	1-4-HYDROXYPHENYL-2-METHYLAMINOETHAN
chebi:110444				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		OLENBHWSUKSNPF-RAQQXGOJSA-N	C23H28N2O7S	476.545	CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)OC	InChI=1S/C23H28N2O7S/c1-25(2)22(27)12-16-11-19-18-9-14(7-8-20(18)32-23(19)21(13-26)31-16)24-33(28,29)17-6-4-5-15(10-17)30-3/h4-10,16,19,21,23-24,26H,11-13H2,1-3H3/t16-,19-,21-,23+/m0/s1		chebi:35358		lincs	LSM-21891;	;formula	C23H28N2O7S
chebi:64158				2-methyl-6-(phenylethynyl)pyridine hydrochloride		6-methyl-2-(phenylethynyl)pyridinium chloride	MPEP hydrochloride	2-methyl-6-(phenylethynyl)pyridine hydrochloride	InChI=1S/C14H11N.ClH/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13;/h2-9H,1H3;1H	6-methyl-2-(phenylethynyl)pyridine hydrochloride	C14H12ClN	2-methyl-6-(phenylethynyl)pyridinium chloride	Cl.Cc1cccc(n1)C#Cc1ccccc1	229.70500	PKDHDJBNEKXCBI-UHFFFAOYSA-N				pmid	20347777;	;formula	C14H12ClN;	;reaxys	9652435
chebi:129279				1-cyclohexyl-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		VLYSFBPSHIXFSY-ZTNZZFSWSA-N	C32H46N4O5	InChI=1S/C32H46N4O5/c1-22-18-36(23(2)21-37)31(38)17-25-16-27(34-32(39)33-26-8-6-5-7-9-26)12-15-29(25)41-30(22)20-35(3)19-24-10-13-28(40-4)14-11-24/h10-16,22-23,26,30,37H,5-9,17-21H2,1-4H3,(H2,33,34,39)/t22-,23-,30+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO	566.733				lincs	LSM-40830;	;formula	C32H46N4O5
chebi:58549				kanamycin B(5+)		488.55360	[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O	SKKLOUVUUNMCJE-FQSMHNGLSA-S	InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/p+5/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1	kanamycin B	(1R,2S,3S,4R,6S)-4,6-diammmonio-3-(3-ammonio-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diammmonio-2,6-dideoxy-alpha-D-glucopyranoside	C18H42N5O10				formula	C18H42N5O10
chebi:69264				nigerapyrone G		NLLRTVRDMOKHDF-BFEOMNOJSA-N	308.37100	C20H20O3	InChI=1S/C20H20O3/c1-15(11-16(2)12-17-7-5-4-6-8-17)9-10-18-13-19(22-3)14-20(21)23-18/h4-14H,1-3H3/b10-9+,15-11-,16-12+	6-[(1E,3Z,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl]-4-methoxy-2H-pyran-2-one	COc1cc(\\C=C\\C(C)=C/C(C)=C/c2ccccc2)oc(=O)c1		chebi:75885		reaxys	21856163;	;formula	C20H20O3;	;pmid	21774474
chebi:70560				(4S,5S,10R,20R)-12,18-dihydroxyabieta-8,11,13-trien-20-aldehyde 18,20-hemiacetal		CC(C)c1cc2CC[C@H]3[C@]4(C)CCC[C@]3([C@H](O)OC4)c2cc1O	(20R)-19,20-epoxyabieta-8,11,13-triene-12,20-diol	C20H28O3	InChI=1S/C20H28O3/c1-12(2)14-9-13-5-6-17-19(3)7-4-8-20(17,18(22)23-11-19)15(13)10-16(14)21/h9-10,12,17-18,21-22H,4-8,11H2,1-3H3/t17-,18+,19+,20-/m0/s1	316.43450	QVGFDWPRYXYPGU-NMLBUPMWSA-N		chebi:37407		pmid	20961093;	;formula	C20H28O3;	;reaxys	21097470
chebi:89694				PC(18:1(11Z)/18:4(6Z,9Z,12Z,15Z))		PC(18:1/18:4)	PC(18:1w7/18:4w3)	QAMLWHXIPWZMCT-WXVJBZSZSA-N	Phosphatidylcholine(36:5)	InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15-18,21,23,27,29,42H,6-8,10,12-14,19-20,22,24-26,28,30-41H2,1-5H3/b11-9-,17-15-,18-16-,23-21-,29-27-/t42-/m1/s1	PC(36:5)	GPCho(36:5)	Lecithin	1-Vaccenoyl-2-stearidonoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:1n7/18:4n3)	PC aa C36:5	780.067	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(18:1/18:4)	Phosphatidylcholine(18:1/18:4)	Phosphatidylcholine(18:1w7/18:4w3)	trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)azanium	PC(18:1n7/18:4n3)	GPCho(18:1w7/18:4w3)	C44H78NO8P	GPCho(18:1n7/18:4n3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08075;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H78NO8P
chebi:105134				6-bromo-9-ethyl-3,4-dihydro-2H-carbazol-1-one oxime		CVRPKMBHUHDGNF-UHFFFAOYSA-N	CCN1C2=C(C=C(C=C2)Br)C3=C1C(=NO)CCC3	307.186	InChI=1S/C14H15BrN2O/c1-2-17-13-7-6-9(15)8-11(13)10-4-3-5-12(16-18)14(10)17/h6-8,18H,2-5H2,1H3	C14H15BrN2O				lincs	LSM-16497;	;formula	C14H15BrN2O
chebi:66785				Przewalskin B		[H][C@]12OC(=O)[C@]3(O)C(=O)C(=C[C@]13CCC1C2=CCCC1(C)C)C(C)C	InChI=1S/C20H26O4/c1-11(2)13-10-19-9-7-14-12(6-5-8-18(14,3)4)16(19)24-17(22)20(19,23)15(13)21/h6,10-11,14,16,23H,5,7-9H2,1-4H3/t14?,16-,19-,20-/m1/s1	XENNDAKNPKZKFC-VWZLZXLISA-N	330.41800	C20H26O4	rel-(4bR,6aR,9aR)-6a-Hydroxy-8-isopropyl-1,1-dimethyl-1,3,4b,10,11,11a-hexahydro-2H,6H-cyclopenta[c]naphtho[1,2-b]furan-6,7(6aH)-dione				pmid	17217287;	;formula	C20H26O4
chebi:119040				N-[(2S,3S,6R)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]propanamide		340.458	C18H32N2O4	CCC(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CC(=O)NCC2CCCCC2	InChI=1S/C18H32N2O4/c1-2-17(22)20-15-9-8-14(24-16(15)12-21)10-18(23)19-11-13-6-4-3-5-7-13/h13-16,21H,2-12H2,1H3,(H,19,23)(H,20,22)/t14-,15+,16-/m1/s1	UDNDOFJZCBESNN-OWCLPIDISA-N				lincs	LSM-30489;	;formula	C18H32N2O4
chebi:125206				2-methoxy-3-methyl-9H-carbazole		CC1=C(C=C2C(=C1)C3=CC=CC=C3N2)OC	211.260	C14H13NO	XYYYPIAQQFQTAN-UHFFFAOYSA-N	InChI=1S/C14H13NO/c1-9-7-11-10-5-3-4-6-12(10)15-13(11)8-14(9)16-2/h3-8,15H,1-2H3				lincs	LSM-36673;	;formula	C14H13NO
chebi:131307				1-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		KULYSGMCKHFPFK-ZRGWGRIASA-N	C21H34N4O4	InChI=1S/C21H34N4O4/c1-13(2)22-21(28)23-16-7-8-18-17(9-16)20(27)25(15(4)12-26)10-14(3)19(29-18)11-24(5)6/h7-9,13-15,19,26H,10-12H2,1-6H3,(H2,22,23,28)/t14-,15+,19-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C)[C@@H](C)CO	406.520		chebi:35618		lincs	LSM-37804;	;formula	C21H34N4O4
chebi:12532				N,N-dihydroxy-L-tyrosine		N,N-dihydroxy-L-tyrosine	QPHSFUGCBGILSS-QMMMGPOBSA-N	InChI=1S/C9H11NO5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)/t8-/m0/s1	(S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propionic acid	C9H11NO5	213.18738	(2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanoic acid	ON(O)[C@@H](Cc1ccc(O)cc1)C(O)=O		chebi:50766		kegg	C15503;	;formula	C9H11NO5
chebi:113437				3-fluoro-N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)N=N2)[C@@H](C)CO	HYLLQKBLPQWSSO-LLGFUMIMSA-N	InChI=1S/C22H32FN5O5S/c1-16-11-28(17(2)14-29)22(30)8-5-9-27-12-19(24-25-27)15-33-21(16)13-26(3)34(31,32)20-7-4-6-18(23)10-20/h4,6-7,10,12,16-17,21,29H,5,8-9,11,13-15H2,1-3H3/t16-,17+,21-/m1/s1	C22H32FN5O5S	497.585		chebi:24995		lincs	LSM-24847;	;formula	C22H32FN5O5S
chebi:126900				2-(dimethylamino)-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(5-pyrimidinylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		RSQDMSKKYVUBIP-JOCHJYFZSA-N	478.588	InChI=1S/C26H34N6O3/c1-30(2)14-23(34)32-16-26(6-8-31(9-7-26)13-18-11-27-17-28-12-18)24-20-5-4-19(35-3)10-21(20)29-25(24)22(32)15-33/h4-5,10-12,17,22,29,33H,6-9,13-16H2,1-3H3/t22-/m1/s1	C26H34N6O3	CN(C)CC(=O)N1CC2(CCN(CC2)CC3=CN=CN=C3)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC				lincs	LSM-38463;	;formula	C26H34N6O3
chebi:92767				4-methoxy-N-[[4-[oxo-[4-(phenylmethyl)-1-piperazinyl]methyl]phenyl]methyl]benzenesulfonamide		C26H29N3O4S	LFLAMOGMIYXBDS-UHFFFAOYSA-N	479.593	InChI=1S/C26H29N3O4S/c1-33-24-11-13-25(14-12-24)34(31,32)27-19-21-7-9-23(10-8-21)26(30)29-17-15-28(16-18-29)20-22-5-3-2-4-6-22/h2-14,27H,15-20H2,1H3	COC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=C(C=C2)C(=O)N3CCN(CC3)CC4=CC=CC=C4		chebi:35358		lincs	LSM-2967;	;formula	C26H29N3O4S
chebi:50692		chebi:40057	chebi:6934		mifepristone		mifepristonum	Mifeprex	mifepristona	RU-486	11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE	C29H35NO2	Mifegyne	InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1	Mifepristone	429.59374	[H][C@@]12CCC3=CC(=O)CCC3=C1[C@H](C[C@@]1(C)[C@@]2([H])CC[C@@]1(O)C#CC)c1ccc(cc1)N(C)C	mifepristone	RU486	11beta-[4-(dimethylamino)phenyl]-17beta-hydroxy-17alpha-(prop-1-yn-1-yl)estra-4,9-dien-3-one	VKHAHZOOUSRJNA-GCNJZUOMSA-N		chebi:47788		lincs	LSM-2822;	;kegg	D00585	C07652;	;formula	429.59374	C29H35NO2;	;drugbank	DB00834;	;cas	84371-65-3;	;patent	EP57115	US4386085;	;pdbechem	486
chebi:51795				6alpha-[(R)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylate		284.30930	HGGAKXAHAYOLDJ-FHZUQPTBSA-M	[H][C@@]1(CCCO1)C1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])S1)C([O-])=O	6alpha-[(1R)-1-hydroxyethyl]-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylate	(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate	InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/p-1/t5-,6-,7+,11-/m1/s1	C12H14NO5S		chebi:51791		beilstein	4299226;	;formula	C12H14NO5S
chebi:32341				dTDP-beta-L-rhodinose		516.331	C[C@@H]1O[C@@H](CC[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	C16H26N2O13P2	dTDP-beta-L-rhodinose	InChI=1S/C16H26N2O13P2/c1-8-6-18(16(22)17-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(19)9(2)28-14/h6,9-14,19-20H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H,17,21,22)/t9-,10-,11-,12+,13+,14+/m0/s1	ANSAJFYVUGUZQP-QEHJDLSMSA-N				kegg	C12447;	;formula	C16H26N2O13P2
chebi:90168				beta-citryl-Glu-Glu		C16H22N2O13	beta-citryl-L-Glu-L-Glu	beta-citryl-L-glutamyl-L-glutamic acid	N([C@H](C(N[C@H](C(=O)O)CCC(=O)O)=O)CCC(=O)O)C(=O)C(CC(=O)O)(CC(O)=O)O	InChI=1S/C16H22N2O13/c19-9(20)3-1-7(13(27)17-8(14(28)29)2-4-10(21)22)18-15(30)16(31,5-11(23)24)6-12(25)26/h7-8,31H,1-6H2,(H,17,27)(H,18,30)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,28,29)/t7-,8-/m0/s1	450.352	JVZWBVAMDACIET-YUMQZZPRSA-N	L-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]-L-alpha-glutamyl-L-glutamic acid		chebi:46761		formula	C16H22N2O13
chebi:75051				2-amino-5-chlorophenol		2-amino-5-chlorophenol	5-chloro-o-aminophenol	FZCQMIRJCGWWCL-UHFFFAOYSA-N	C6H6ClNO	4-chloro-2-hydroxyaniline	Nc1ccc(Cl)cc1O	InChI=1S/C6H6ClNO/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2	5-chloro-2-aminophenol	2-hydroxy-4-chloroaniline	143.57100				formula	C6H6ClNO;	;cas	28443-50-7;	;patent	EP0137460	CN1616650;	;reaxys	386421;	;metacyc	CPD-9158;	;pmid	1494891	10558918	2043051	16583229	7905396	8644109	8013283	10103229	8458905	16642329	1235058	1770617	1635272	1602626	20650255
chebi:3999				Cyclobuxine D		BSNZFQANPMIOIU-WZBMPAQFSA-N	386.615	Cyclobuxine	C25H42N2O	InChI=1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25-/m0/s1	CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(=C)[C@H](CC[C@@]44C[C@@]34CC[C@]12C)NC	Cyclobuxine D				cas	2241-90-9;	;kegg	C10797;	;knapsack	C00002244;	;formula	C25H42N2O
chebi:117030				2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(2-pyridinylmethyl)acetamide		CC1=CC(=C(C(=C1)C)S(=O)(=O)N(C)CC(=O)NCC2=CC=CC=N2)C	361.460	CHHGIPFOFFHDOQ-UHFFFAOYSA-N	InChI=1S/C18H23N3O3S/c1-13-9-14(2)18(15(3)10-13)25(23,24)21(4)12-17(22)20-11-16-7-5-6-8-19-16/h5-10H,11-12H2,1-4H3,(H,20,22)	C18H23N3O3S		chebi:35358		lincs	LSM-28478;	;formula	C18H23N3O3S
chebi:89855				PC(o-22:0/18:3(9Z,12Z,15Z))		1-Behenyl-2-alpha-linolenoyl-sn-glycero-3-phosphocholine	(2-{[(2R)-3-(docosyloxy)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC ae C40:3	1-Behenyl-2-a-linolenoyl-sn-glycero-3-phosphocholine	Lecithin	O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])CCCCCCCCCCCCCCCCCCCCCC	PC(22:0/18:3)	PC(22:0/18:3w3)	826.222	C48H92NO7P	GPCho(22:0/18:3)	PC(O-40:3)	GPCho(22:0/18:3w3)	Phosphatidylcholine(22:0/18:3)	PC(40:3)	Phosphatidylcholine(40:3)	GPCho(40:3)	InChI=1S/C48H92NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,27,47H,6-8,10,12-14,16,18-20,22-26,28-46H2,1-5H3/b11-9-,17-15-,27-21-/t47-/m1/s1	Phosphatidylcholine(22:0/18:3n3)	CPEAXNSICHTTDR-BKMBJBKQSA-N	GPCho(22:0/18:3n3)	Phosphatidylcholine(22:0/18:3w3)	PC(22:0/18:3n3)		chebi:36313		hmdb	HMDB13446;	;pmid	24023812;	;formula	C48H92NO7P
chebi:100079				2-[(2S,4aR,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C29H38N4O6S	IJWLFSVDDGQQHF-CWWSAELMSA-N	InChI=1S/C29H38N4O6S/c1-3-40(36,37)31-21-9-12-26-24(15-21)29(35)32(2)25-11-10-23(39-27(25)19-38-26)16-28(34)30-22-13-14-33(18-22)17-20-7-5-4-6-8-20/h4-9,12,15,22-23,25,27,31H,3,10-11,13-14,16-19H2,1-2H3,(H,30,34)/t22-,23-,25+,27-/m0/s1	570.702	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@@H](CC[C@H](O3)CC(=O)N[C@H]4CCN(C4)CC5=CC=CC=C5)N(C2=O)C		chebi:35358		lincs	LSM-11458;	;formula	C29H38N4O6S
chebi:3898				Cortol		Cortol	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@]2(O)[C@@H](O)CO	(1S,2S,5R,7R,10S,11S,14R,15S,17S)-14-[(1S)-1,2-dihydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14,17-triol	alpha-Cortol	5beta-Pregnane-3alpha,11beta,17,20,21-pentol	368.508	3alpha,11beta,17,20alpha,21-Pentahydroxypregnane	C21H36O5	20alpha-Cortol	InChI=1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18-,19+,20+,21+/m1/s1	FFPUNPBUZDTHJI-XPOJVAQCSA-N				kegg	C05482;	;hmdb	HMDB03180;	;formula	C21H36O5;	;cas	516-38-1;	;pmid	15560936	1172896	14643447;	;metacyc	CORTOL
chebi:61906				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)		alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol	alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate	D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->3)-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol	C72H124N2O47P2(C5H8)n		chebi:15926		pmid	19451548	15987956	19929855	15044395;	;formula	C72H124N2O47P2(C5H8)n
chebi:130515				LSM-42064		InChI=1S/C22H29N3O5/c1-14-21(26)24(2)11-10-16-8-9-18(28-4)19(30-16)13-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16-,18+,19+/m1/s1	415.484	HLSMAPUQSFTYPM-JZGRTCEGSA-N	C[C@@H]1C(=O)N(CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	C22H29N3O5		chebi:24995		lincs	LSM-42064;	;formula	C22H29N3O5
chebi:44509				1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3-nitro-1H-pyrrole		InChI=1S/C9H13N2O8P/c12-7-3-9(10-2-1-6(4-10)11(13)14)19-8(7)5-18-20(15,16)17/h1-2,4,7-9,12H,3,5H2,(H2,15,16,17)/t7-,8+,9+/m0/s1	1-[2-DEOXY-RIBOFURANOSYL]-1H-[3-NITRO-PYRROL]-5'-PHOSPHATE	RZUPPTSNKSBSQO-DJLDLDEBSA-N	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])c([H])c(c1[H])[N+]([O-])=O	1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3-nitro-1H-pyrrole	308.18196	C9H13N2O8P				pdbechem	NP3;	;formula	C9H13N2O8P
chebi:102655				N-[2-[(2S,5R,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-(4-morpholinyl)acetamide		JNXYUDJSGYXBCY-QXAKKESOSA-N	InChI=1S/C20H30FN3O6S/c21-15-1-4-17(5-2-15)31(27,28)23-18-6-3-16(30-19(18)14-25)7-8-22-20(26)13-24-9-11-29-12-10-24/h1-2,4-5,16,18-19,23,25H,3,6-14H2,(H,22,26)/t16-,18+,19+/m0/s1	C1C[C@H]([C@H](O[C@@H]1CCNC(=O)CN2CCOCC2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	C20H30FN3O6S	459.534		chebi:22475		lincs	LSM-14002;	;formula	C20H30FN3O6S
chebi:45777				(5R)-2-sulfanyl-5-[4-(trifluoromethyl)benzyl]-1,3-thiazol-4(5H)-one		(5R)-2-sulfanyl-5-[4-(trifluoromethyl)benzyl]-1,3-thiazol-4(5H)-one	291.31457	C11H8F3NOS2	HBYVUUWMCCSRBI-MRVPVSSYSA-N	InChI=1S/C11H8F3NOS2/c12-11(13,14)7-3-1-6(2-4-7)5-8-9(16)15-10(17)18-8/h1-4,8H,5H2,(H,15,16,17)/t8-/m1/s1	[H]SC1=NC(=O)[C@]([H])(S1)C([H])([H])c1c([H])c([H])c(c([H])c1[H])C(F)(F)F	(5R)-2-SULFANYL-5-[4-(TRIFLUOROMETHYL)BENZYL]-1,3-THIAZOL-4-ONE				pdbechem	STF;	;formula	C11H8F3NOS2
chebi:130513				LSM-42062		OISGRMDYSXSLAB-FCNFAXOHSA-N	C[C@@H]1C(=O)N(C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	415.484	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-20-19(28-4)8-6-16(30-20)9-10-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16-,19-,20+/m1/s1	C22H29N3O5		chebi:24995		lincs	LSM-42062;	;formula	C22H29N3O5
chebi:46937				QX-314		263.39846	InChI=1S/C16H26N2O/c1-6-18(7-2,8-3)12-15(19)17-16-13(4)10-9-11-14(16)5/h9-11H,6-8,12H2,1-5H3/p+1	CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C	C16H27N2O	2-[(2,6-dimethylphenyl)amino]-N,N,N-triethyl-2-oxoethanaminium	PYEBKOFMWAMBFV-UHFFFAOYSA-O		chebi:29347		cas	21306-56-9;	;beilstein	3909550;	;lincs	LSM-3262;	;formula	C16H27N2O
chebi:122002				3-[[(2-cyclohexyl-1,3-dioxo-5-isoindolyl)-oxomethyl]amino]benzoic acid		FXDLPTVXBDPKOE-UHFFFAOYSA-N	InChI=1S/C22H20N2O5/c25-19(23-15-6-4-5-14(11-15)22(28)29)13-9-10-17-18(12-13)21(27)24(20(17)26)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8H2,(H,23,25)(H,28,29)	C1CCC(CC1)N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)NC4=CC=CC(=C4)C(=O)O	C22H20N2O5	392.405				lincs	LSM-33445;	;formula	C22H20N2O5
chebi:39867		chebi:115217	chebi:39858	chebi:9926		valproic acid		2-propylpentanoic acid	2-n-propyl-n-valeric acid	144.21140	Depakene	Di-n-propylessigsaeure	n-DPA	2-PROPYL-PENTANOIC ACID	DPA	valproic acid	CCCC(CCC)C(O)=O	4-heptanecarboxylic acid	VPA	acidum valproicum	acide valproique	2-propylvaleric acid	C8H16O2	dipropylacetic acid	InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)	Valproinsaeure	NIJJYAXOARWZEE-UHFFFAOYSA-N	VALPROIC ACID	di-n-propylacetic acid	acido valproico		chebi:35819	chebi:39417		wikipedia	Valproic_Acid;	;lincs	LSM-4620;	;kegg	D00399	C07185;	;formula	C8H16O2	144.21140;	;lipid_maps_instance	LMFA01020291;	;beilstein	1750447;	;pdbechem	2PP;	;reaxys	1750447;	;cas	99-66-1;	;hmdb	HMDB01877;	;drugbank	DB00313;	;pmid	19280426	19318486	15578701	8558327	8681902	16621443	17273758	15560954	23949302	24200999	11716839	12475192	16496131	15124690	23792104	16759735	17156483	24135375	23810771	24348849
chebi:10727				trans-Hex-2-enoyl-[acp]		C6H9OSR	trans-Hex-2-enoyl-[acyl-carrier protein]	trans-Hex-2-enoyl-[acp]	CCC\\C=C\\C(=O)S[*]	(2E)-Hexenoyl-[acp]				kegg	C05748;	;formula	C6H9OSR
chebi:42111		chebi:42105	chebi:43701	chebi:341		(R)-lactic acid		D-2-Hydroxypropanoic acid	(R)-(-)-lactic acid	D-Milchsaeure	LACTIC ACID	(2R)-2-hydroxypropanoic acid	(-)-lactic acid	C[C@@H](O)C(O)=O	D-2-Hydroxypropionic acid	D-lactic acid	C3H6O3	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1	D-Lactic acid	JVTAAEKCZFNVCJ-UWTATZPHSA-N	90.07794		chebi:78320		wikipedia	Lactic_acid;	;pdbechem	LAC;	;kegg	C00256;	;formula	C3H6O3	90.07794;	;beilstein	1720252;	;knapsack	C00019549;	;reaxys	1720252;	;cas	10326-41-7;	;hmdb	HMDB01311;	;gmelin	362718;	;drugbank	DB03066	DB04398;	;pmid	21842515	22344644	22127808	22277286
chebi:72052				phosphatidylserine 32:2(1-)		PS 32:2	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS(32:2)	730.9289	C38H69NO10P	phosphatidylserine(32:2)		chebi:57262		formula	C38H69NO10P
chebi:29290				thionyl dichloride		Sulfur oxychloride	Sulfinyl dichloride	SOCl2	Cl2OS	FYSNRJHAOHDILO-UHFFFAOYSA-N	ClS(Cl)=O	thionyl dichloride	Sulfur chloride oxide	118.97080	InChI=1S/Cl2OS/c1-4(2)3	dichloridooxidosulfur	Sulfinyl chloride	sulfurous dichloride	[SCl2O]	Sulfurous oxychloride	sulfur dichloride oxide				cas	7719-09-7;	;beilstein	1209273;	;formula	Cl2OS
chebi:58381				3-ADP-2-phosphoglycerate(5-)		Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(OP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@H]1O	590.20340	FNEVPPRBJBZTAF-MDSCUQPFSA-I	C13H15N5O16P3	5'-O-[({[2-carboxylato-2-(phosphonatooxy)ethoxy]phosphinato}oxy)phosphinato]adenosine	3-ADP-2-phosphoglycerate	InChI=1S/C13H20N5O16P3/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(20)8(19)5(32-12)1-30-36(26,27)34-37(28,29)31-2-6(13(21)22)33-35(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,26,27)(H,28,29)(H2,14,15,16)(H2,23,24,25)/p-5/t5-,6?,8-,9-,12-/m1/s1	3-ADP-2-phosphoglycerate pentaanion		chebi:35757		formula	C13H15N5O16P3
chebi:84047				dihydroresveratrol glucuronide		dihydroresveratrol glucuronides	dihydroresveratrol-glucuronide	406.38330	dihydroresveratrol-glucuronides	C20H22O9		chebi:15341		formula	C20H22O9
chebi:63579		chebi:63997		18-HETE		(5Z,8Z,11Z,14Z)-18-hydroxyeicosa-5,8,11,14-tetraenoic acid	18-hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid	(Z,Z,Z,Z)-18-hydroxy-5,8,11,14-eicosatetraenoic acid	C20H32O3	CCC(O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O	(5Z,8Z,11Z,14Z)-18-hydroxy-5,8,11,14-icosatetraenoic acid	InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-	320.46630	(Z,Z,Z,Z)-18-hydroxy-5,8,11,14-icosatetraenoic acid	PPCHNRUZQWLEMF-XBOCNYGYSA-N	(5Z,8Z,11Z,14Z)-18-hydroxy-5,8,11,14-eicosatetraenoic acid	(5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoic acid	18-HETE		chebi:36275		cas	133268-58-3;	;reaxys	6583346;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03060092
chebi:102205				N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]ethyl]cyclobutanecarboxamide		383.483	InChI=1S/C19H33N3O5/c23-13-17-16(21-18(24)12-22-8-10-26-11-9-22)5-4-15(27-17)6-7-20-19(25)14-2-1-3-14/h14-17,23H,1-13H2,(H,20,25)(H,21,24)/t15-,16-,17+/m1/s1	C1CC(C1)C(=O)NCC[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3	CARWJPWJJJMDHW-ZACQAIPSSA-N	C19H33N3O5		chebi:22475		lincs	LSM-13563;	;formula	C19H33N3O5
chebi:82182				Hexaflurate		InChI=1S/AsF6.K/c2-1(3,4,5,6)7;/q-1;+1	228.01030	Potassium hexafluoroarsenate	DITNVAZRXJOPSJ-UHFFFAOYSA-N	AsF6K	[K+].F[As-](F)(F)(F)(F)F				cas	17029-22-0;	;kegg	C19055;	;formula	AsF6K
chebi:49096				3-aminoisobutyrate		QCHPKSFMDHPSNR-UHFFFAOYSA-M	beta-aminoisobutyrate	102.11186	C4H8NO2	InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1	CC(CN)C([O-])=O	3-amino-2-methylpropanoate		chebi:49095		pmid	17190852;	;formula	C4H8NO2
chebi:93984				3-pyridin-4-yl-1H-indole		194.232	C13H10N2	InChI=1S/C13H10N2/c1-2-4-13-11(3-1)12(9-15-13)10-5-7-14-8-6-10/h1-9,15H	LLJRXVHJOJRCSM-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=CN2)C3=CC=NC=C3				lincs	LSM-4569;	;formula	C13H10N2
chebi:81523				2,3,3',4,4',5'-Hexachlorobiphenyl		PCB 157	Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)c(Cl)c1Cl	360.87800	YTWXDQVNPCIEOX-UHFFFAOYSA-N	C12H4Cl6	InChI=1S/C12H4Cl6/c13-7-2-1-6(10(16)12(7)18)5-3-8(14)11(17)9(15)4-5/h1-4H		chebi:36722	chebi:27096		cas	69782-90-7;	;kegg	C18121;	;formula	C12H4Cl6
chebi:89719				Propyl butyrate		Butyric acid, propyl ester	HUAZGNHGCJGYNP-UHFFFAOYSA-N	N-Propyl N-butyrate	C7H14O2	Propyl N-butyrate	Propyl ester of butanoic acid	1-Propyl butyrate	Butanoic acid, propyl ester	N-Propyl butyrate	Propyl bytanoate	propyl butanoate	N-Propyl-N-butanoate	N-Butyric acid N-propyl ester	130.185	CCCC(=O)OCCC	InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3	Propyl butanoate		chebi:35748		cas	105-66-8;	;hmdb	HMDB39618;	;pmid	19167006	24421258;	;formula	C7H14O2
chebi:127563				LSM-39120		C23H24FN3O3	PXSSOCWCVDYTEO-KCZVDYSFSA-N	CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F	409.454	InChI=1S/C23H24FN3O3/c1-2-3-15-4-6-16(7-5-15)22-19-12-26(13-21(29)27(19)20(22)14-28)23(30)25-18-10-8-17(24)9-11-18/h2-11,19-20,22,28H,12-14H2,1H3,(H,25,30)/t19-,20-,22-/m1/s1				lincs	LSM-39120;	;formula	C23H24FN3O3
chebi:65199				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		AYPLBTHJQUJWLO-ZOSHANDQSA-N	Fucalpha1-2Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-2Manalpha1-3[Fucalpha1-2Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-2Manalpha1-6]Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	2226.05320	alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-L-fucosyl-(1->4)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-L-fucosyl-(1->4)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C86H144N4O62/c1-18-39(103)50(114)58(122)78(129-18)144-65-32(15-97)139-76(37(89-24(7)101)67(65)146-84-72(56(120)45(109)27(10-92)135-84)151-80-60(124)52(116)41(105)20(3)131-80)149-70-54(118)43(107)26(9-91)134-83(70)128-17-34-47(111)69(62(126)82(141-34)143-64-31(14-96)138-75(36(49(64)113)88-23(6)100)142-63-30(13-95)133-74(127)35(48(63)112)87-22(5)99)148-86-71(55(119)44(108)29(12-94)137-86)150-77-38(90-25(8)102)68(66(33(16-98)140-77)145-79-59(123)51(115)40(104)19(2)130-79)147-85-73(57(121)46(110)28(11-93)136-85)152-81-61(125)53(117)42(106)21(4)132-81/h18-21,26-86,91-98,103-127H,9-17H2,1-8H3,(H,87,99)(H,88,100)(H,89,101)(H,90,102)/t18-,19-,20-,21-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45-,46-,47+,48+,49+,50+,51+,52+,53+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65+,66+,67+,68+,69-,70-,71-,72+,73+,74+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86+/m0/s1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	C86H144N4O62	Fuca1-4(Fuca1-2Galb1-3)GlcNAcb1-2Mana1-3(Fuca1-4(Fuca1-2Galb1-3)GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc				pmid	19443021	25568069;	;formula	C86H144N4O62
chebi:55310				poly(2,5-ethylene furandicarboxylate)		poly(ethylene furandicarboxylate)	poly(oxycarbonylfuran-2,5-diylcarbonyloxyethane-1,2-diyl)	poly(2,5-ethylenefurandicarboxylate)	poly(ethylenefurandicarboxylate)	(C8H6O5)n	PEF	182.13020				formula	(C8H6O5)n
chebi:129083				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		C30H43N5O5	InChI=1S/C30H43N5O5/c1-22-18-35(23(2)21-36)30(38)17-25-16-26(32-29(37)8-11-34-12-14-39-15-13-34)4-5-27(25)40-28(22)20-33(3)19-24-6-9-31-10-7-24/h4-7,9-10,16,22-23,28,36H,8,11-15,17-21H2,1-3H3,(H,32,37)/t22-,23+,28-/m0/s1	ZUUUVKJMPUIRPC-JWZKTCGFSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	553.694				lincs	LSM-40635;	;formula	C30H43N5O5
chebi:114001				N-[[(4S,5S)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	C27H40N2O6S	QGQQAQHDJARTFG-ZYLNGJIFSA-N	InChI=1S/C27H40N2O6S/c1-19-16-29(20(2)18-30)36(32,33)26-10-9-23(21-7-5-4-6-8-21)15-24(26)35-25(19)17-28(3)27(31)22-11-13-34-14-12-22/h7,9-10,15,19-20,22,25,30H,4-6,8,11-14,16-18H2,1-3H3/t19-,20-,25+/m0/s1	520.683		chebi:35618		lincs	LSM-25433;	;formula	C27H40N2O6S
chebi:111822				N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		InChI=1S/C29H39N5O5/c1-19-16-34(20(2)18-35)28(37)23-10-7-11-24(32-27(36)21-12-14-30-15-13-21)26(23)39-25(19)17-33(3)29(38)31-22-8-5-4-6-9-22/h7,10-15,19-20,22,25,35H,4-6,8-9,16-18H2,1-3H3,(H,31,38)(H,32,36)/t19-,20-,25+/m1/s1	537.652	KKCRHGGATFNVQS-FHAGJXEFSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	C29H39N5O5		chebi:25529		lincs	LSM-23235;	;formula	C29H39N5O5
chebi:73259				1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate		PA(16:0/18:2)	Phosphatidic acid(16:0/18:2omega6)	PA(16:0/18:2omega6)	16:0-18:2-PA	C37H69O8P	InChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35H,3-10,12,14-16,19-34H2,1-2H3,(H2,40,41,42)/b13-11-,18-17-/t35-/m1/s1	Phosphatidic acid(16:0/18:2)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	Phosphatidic acid(34:2)	YQMUIZXKIKXZHD-UMKNCJEQSA-N	2-linoleoyl-1-palmitoyl-sn-glycero-3-phosphate	PA(34:2)	672.91270	1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphate	1-16:0-2-18:2-phosphatidic acid	PA(16:0/18:2(9Z,12Z))	(2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate		chebi:29089		reaxys	22456038;	;hmdb	HMDB07860;	;metacyc	CPD-8265;	;formula	C37H69O8P;	;lipid_maps_instance	LMGP10010023
chebi:58534				6-phospho-beta-D-galactoside(2-)		a 6-phospho-beta-D-galactoside	O[C@H]1[C@@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O[*])[C@@H]1O	C6H10O9PR	257.11200				formula	C6H10O9PR
chebi:31905				nicorandil		SG-75	SG 75	Adancor	2-nicotinamidoethyl nitrate	Perisalol	nicorandil	Ikorel	N-(2-hydroxyethyl)nicotinamide nitrate	InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)	2-[(pyridin-3-ylcarbonyl)amino]ethyl nitrate	LBHIOVVIQHSOQN-UHFFFAOYSA-N	211.17480	Sigmart	[O-][N+](=O)OCCNC(=O)c1cccnc1	nicorandilum	C8H9N3O4		chebi:25529		wikipedia	Nicorandil;	;lincs	LSM-6009;	;kegg	D01810	C13280;	;formula	C8H9N3O4;	;cas	65141-46-0;	;patent	US4200640	DE2714713;	;pmid	23841868	24837014	24685703	25319832	23845070	24952900
chebi:15967		chebi:15239	chebi:9565		thioredoxin dithiol		Thioredoxin	C6H9NO2S2R2	Reduced thioredoxin		chebi:17999	chebi:15033		cas	52500-60-4;	;kegg	C00342;	;formula	C6H9NO2S2R2
chebi:128401				LSM-39956		JQIVQIXEWIJDCO-GIWBLDEGSA-N	C23H29N3O2	InChI=1S/C23H29N3O2/c1-3-7-17-9-11-18(12-10-17)23-20(14-25-22(28)4-2)26(21(23)16-27)15-19-8-5-6-13-24-19/h3,5-13,20-21,23,27H,4,14-16H2,1-2H3,(H,25,28)/t20-,21+,23+/m1/s1	CCC(=O)NC[C@@H]1[C@@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=C(C=C3)C=CC	379.496				lincs	LSM-39956;	;formula	C23H29N3O2
chebi:100845				(2R,3R,3aS,9bS)-7-(4-fluorophenyl)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-1-(1-oxopropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		427.470	OMUHXYIQFYOIMG-SGLNWRHMSA-N	InChI=1S/C23H26FN3O4/c1-4-19(29)27-20-16(17(12-28)21(27)23(31)25(2)3)11-26-18(20)10-9-15(22(26)30)13-5-7-14(24)8-6-13/h5-10,16-17,20-21,28H,4,11-12H2,1-3H3/t16-,17-,20+,21-/m1/s1	C23H26FN3O4	CCC(=O)N1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC=C(C=C4)F)[C@H]([C@@H]1C(=O)N(C)C)CO				lincs	LSM-12219;	;formula	C23H26FN3O4
chebi:25255				methyl methanesulfonate		110.13200	MMS	C2H6O3S	Methyl mesylate	methyl methanesulfonate	CB1540	COS(C)(=O)=O	as-Dimethyl sulfite	InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3	MBABOKRGFJTBAE-UHFFFAOYSA-N	Methanesulfonic acid methyl ester		chebi:25223		wikipedia	Methyl_methanesulfonate;	;kegg	C19181;	;formula	C2H6O3S;	;cas	66-27-3;	;reaxys	1098586;	;pmid	21860482	22907509	23384783	14761437	23483329	16764919	23117069	21353429	11016630;	;metacyc	CPD-7038
chebi:28887		chebi:6844	chebi:23799		dimethyl ether		methoxymethane	COC	C2H6O	CH3-O-CH3	Dimethyl ether	LCGLNKUTAGEVQW-UHFFFAOYSA-N	methyl ether	dimethyl oxide	46.06844	Methoxymethane	(CH3)2O	DME	oxybismethane	InChI=1S/C2H6O/c1-3-2/h1-2H3		chebi:25698		wikipedia	Dimethyl_ether;	;um-bbd_compid	c0147;	;kegg	C11144;	;formula	C2H6O;	;cas	115-10-6;	;pmid	16348771;	;reaxys	1730743
chebi:110198				2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one		IYVFNTXFRYQLRP-IIXSESAUSA-N	C33H42O19	742.676	InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33?/m0/s1	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCCO)C5=CC(=C(C=C5)OCCO)OCCO)O)O)O)O)O)O				lincs	LSM-21647;	;formula	C33H42O19
chebi:106395				N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		LMEKMJWGWXFVOU-MSYCTHLASA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)C3CCCCC3)[C@@H](C)CO	InChI=1S/C26H37N3O5/c1-18-15-29(19(2)17-30)26(32)22-13-20(9-8-12-33-4)14-27-24(22)34-23(18)16-28(3)25(31)21-10-6-5-7-11-21/h13-14,18-19,21,23,30H,5-7,10-12,15-17H2,1-4H3/t18-,19+,23+/m1/s1	471.590	C26H37N3O5		chebi:35618		lincs	LSM-17754;	;formula	C26H37N3O5
chebi:115109				2-amino-7,7-dimethyl-5-oxo-4-[1-phenyl-3-(4-propan-2-ylphenyl)-4-pyrazolyl]-6,8-dihydro-4H-1-benzopyran-3-carbonitrile		C30H30N4O2	OCFSEPBSLYJRJI-UHFFFAOYSA-N	CC(C)C1=CC=C(C=C1)C2=NN(C=C2C3C(=C(OC4=C3C(=O)CC(C4)(C)C)N)C#N)C5=CC=CC=C5	InChI=1S/C30H30N4O2/c1-18(2)19-10-12-20(13-11-19)28-23(17-34(33-28)21-8-6-5-7-9-21)26-22(16-31)29(32)36-25-15-30(3,4)14-24(35)27(25)26/h5-13,17-18,26H,14-15,32H2,1-4H3	478.586				lincs	LSM-26570;	;formula	C30H30N4O2
chebi:62701				Ins-1-P-Cer(t20:0/2-OH-26:0)		(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl 1D-myo-inositol hydrogen phosphate	C52H104NO13P	VFFDKDUQCPRSHU-KHCBGYQMSA-N	IPC-3	IPC-C	982.35480	inositol-P-ceramide-C	CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC	InChI=1S/C52H104NO13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(55)52(62)53-42(41-65-67(63,64)66-51-49(60)47(58)46(57)48(59)50(51)61)45(56)43(54)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h42-51,54-61H,3-41H2,1-2H3,(H,53,62)(H,63,64)/t42-,43?,44?,45-,46-,47-,48+,49+,50+,51-/m0/s1	(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate		chebi:60245		formula	C52H104NO13P
chebi:112765				4-methyl-6-(methylthio)-1H-quinolin-2-one		205.278	InChI=1S/C11H11NOS/c1-7-5-11(13)12-10-4-3-8(14-2)6-9(7)10/h3-6H,1-2H3,(H,12,13)	C11H11NOS	CC1=CC(=O)NC2=C1C=C(C=C2)SC	SDTDDKCWIYAIOT-UHFFFAOYSA-N				lincs	LSM-24175;	;formula	C11H11NOS
chebi:121854				2-[4-[[[[(2,4-dichlorophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoic acid ethyl ester		C20H17Cl2F3N2O4S	509.328	HNJFNNBIALTGRO-UHFFFAOYSA-N	InChI=1S/C20H17Cl2F3N2O4S/c1-3-31-17(29)19(30,20(23,24)25)11-4-7-15(10(2)8-11)26-18(32)27-16(28)13-6-5-12(21)9-14(13)22/h4-9,30H,3H2,1-2H3,(H2,26,27,28,32)	CCOC(=O)C(C1=CC(=C(C=C1)NC(=S)NC(=O)C2=C(C=C(C=C2)Cl)Cl)C)(C(F)(F)F)O				lincs	LSM-33297;	;formula	C20H17Cl2F3N2O4S
chebi:112046				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C26H41N3O5	InChI=1S/C26H41N3O5/c1-6-11-29-15-18(2)24(32-5)16-28(4)26(31)22-8-7-21(14-23(22)34-17-19(29)3)27-25(30)20-9-12-33-13-10-20/h7-8,14,18-20,24H,6,9-13,15-17H2,1-5H3,(H,27,30)/t18-,19+,24+/m0/s1	YETRFLOTOCCFGD-XLNZFTOWSA-N	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@H]1C)C)OC)C	475.622		chebi:24995		lincs	LSM-23459;	;formula	C26H41N3O5
chebi:79779				3-Hydroxy-19-norpregna-1,3,5(10)-trien-20-one		InChI=1S/C20H26O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18-,19+,20-/m1/s1	C20H26O2	HREDZMAPXFYEQW-LTFPLMDUSA-N	CC(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C	298.41920				kegg	C15277;	;formula	C20H26O2
chebi:123994				3-cyclohexyl-1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		YZLWJGCKUGDXHR-HZTMJRFTSA-N	560.770	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	InChI=1S/C31H52N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h15-16,18,22-25,29,36H,7-14,17,19-21H2,1-6H3,(H,32,38)/t22-,23+,24-,29+/m1/s1	C31H52N4O5		chebi:24995		lincs	LSM-35436;	;formula	C31H52N4O5
chebi:109878				(2R)-2-[(4S,5S)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		484.653	InChI=1S/C27H36N2O4S/c1-5-6-8-11-23-14-15-27-25(16-23)33-26(19-28(4)18-24-12-9-7-10-13-24)21(2)17-29(22(3)20-30)34(27,31)32/h7,9-10,12-16,21-22,26,30H,5-6,17-20H2,1-4H3/t21-,22+,26+/m0/s1	ADEWQMCOYJIEMS-VVZHRXSXSA-N	C27H36N2O4S	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)CC3=CC=CC=C3)C)[C@H](C)CO				lincs	LSM-21306;	;formula	C27H36N2O4S
chebi:122816				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCOCC4	C27H39N3O6	InChI=1S/C27H39N3O6/c1-17-14-30(26(32)20-9-11-35-12-10-20)18(2)16-36-23-8-7-21(28-25(31)19-5-6-19)13-22(23)27(33)29(3)15-24(17)34-4/h7-8,13,17-20,24H,5-6,9-12,14-16H2,1-4H3,(H,28,31)/t17-,18+,24-/m1/s1	GAPZQUHMQDIXFX-NXMSCROESA-N	501.616		chebi:24995		lincs	LSM-34259;	;formula	C27H39N3O6
chebi:119047				N-[(2R,3S,6S)-6-[2-[4-(2-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridin-4-ylacetamide		WUPYLLMMUFNJPD-XJABCFGWSA-N	C23H26FN5O3	439.484	InChI=1S/C23H26FN5O3/c24-19-4-2-1-3-18(19)21-14-29(28-27-21)12-9-17-5-6-20(22(15-30)32-17)26-23(31)13-16-7-10-25-11-8-16/h1-4,7-8,10-11,14,17,20,22,30H,5-6,9,12-13,15H2,(H,26,31)/t17-,20-,22-/m0/s1	C1C[C@@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=C3F)CO)NC(=O)CC4=CC=NC=C4				lincs	LSM-30496;	;formula	C23H26FN5O3
chebi:6761				Meprobamate		C9H18N2O4	Miltown (TN)	Meprobamate	Equanil (TN)				cas	57-53-4;	;kegg	D00376;	;formula	C9H18N2O4
chebi:92017				3-amino-N-[4-chloro-2-[oxo(1H-pyrrol-2-yl)methyl]phenyl]propanamide		InChI=1S/C14H14ClN3O2/c15-9-3-4-11(18-13(19)5-6-16)10(8-9)14(20)12-2-1-7-17-12/h1-4,7-8,17H,5-6,16H2,(H,18,19)	IRXCJHHIHIRAGW-UHFFFAOYSA-N	C14H14ClN3O2	291.733	C1=CNC(=C1)C(=O)C2=C(C=CC(=C2)Cl)NC(=O)CCN		chebi:76224		lincs	LSM-1990;	;formula	C14H14ClN3O2
chebi:70766				3-hydroxysuberic acid		OC(CCCCC(O)=O)CC(O)=O	3-hydroxyoctanedioic acid	190.19380	C8H14O5	ARJZZFJXSNJKGR-UHFFFAOYSA-N	InChI=1S/C8H14O5/c9-6(5-8(12)13)3-1-2-4-7(10)11/h6,9H,1-5H2,(H,10,11)(H,12,13)		chebi:35692	chebi:61355		lipid_maps_instance	LMFA01170093;	;hmdb	HMDB00325;	;reaxys	10665502;	;formula	C8H14O5;	;pmid	22770225
chebi:118274				2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]-N-(2-pyridin-4-ylethyl)acetamide		C1C[C@@H]([C@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	DSHMBJFFZMCEDJ-YSIASYRMSA-N	451.514	InChI=1S/C21H26FN3O5S/c22-16-1-4-18(5-2-16)31(28,29)25-19-6-3-17(30-20(19)14-26)13-21(27)24-12-9-15-7-10-23-11-8-15/h1-2,4-5,7-8,10-11,17,19-20,25-26H,3,6,9,12-14H2,(H,24,27)/t17-,19-,20+/m0/s1	C21H26FN3O5S				lincs	LSM-29723;	;formula	C21H26FN3O5S
chebi:2898				Astrasieversianin XVI		InChI=1S/C47H78O18/c1-20-28(51)31(54)33(56)38(60-20)64-35-29(52)22(50)18-59-40(35)63-26-10-12-47-19-46(47)14-13-43(6)36(45(8)11-9-27(65-45)42(4,5)58)21(49)16-44(43,7)25(46)15-23(37(47)41(26,2)3)61-39-34(57)32(55)30(53)24(17-48)62-39/h20-40,48-58H,9-19H2,1-8H3/t20-,21-,22+,23-,24+,25-,26-,27-,28-,29-,30+,31+,32-,33+,34+,35+,36-,37-,38-,39+,40-,43+,44-,45+,46-,47+/m0/s1	Astrasieversianin XVI	OHYHOQFXLXSVIP-SOMZREBESA-N	931.113	C47H78O18	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]2CC[C@]34C[C@]33CC[C@]5(C)C([C@@H](O)C[C@@]5(C)[C@@H]3C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)[C@@]2(C)CC[C@H](O2)C(C)(C)O)[C@H](O)[C@H](O)[C@H]1O				cas	101843-82-7;	;kegg	C08925;	;knapsack	C00003501;	;formula	C47H78O18
chebi:16072		chebi:14560	chebi:6654		maleimide		Maleimide	PEEHTFAAVSWFBL-UHFFFAOYSA-N	InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)	Maleic imide	O=C1NC(=O)C=C1	C4H3NO2	1H-pyrrole-2,5-dione	2,5-Pyrroledione	97.07210		chebi:35356	chebi:55417		wikipedia	Maleimide;	;kegg	C07272;	;formula	C4H3NO2;	;cas	541-59-3;	;reaxys	106910;	;metacyc	MALEIMIDE;	;pmid	11961142
chebi:82787				methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate		CIEXPHRYOLIQQD-UHFFFAOYSA-N	301.33710	C17H19NO4	COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C	methyl N-(2,6-dimethylphenyl)-N-2-furoylalaninate	InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3		chebi:37622	chebi:25248		formula	C17H19NO4
chebi:107189				8-methoxy-N-methyl-2-oxo-1-benzopyran-3-carboxamide		233.221	LOVTUHYZJSFFMH-UHFFFAOYSA-N	InChI=1S/C12H11NO4/c1-13-11(14)8-6-7-4-3-5-9(16-2)10(7)17-12(8)15/h3-6H,1-2H3,(H,13,14)	CNC(=O)C1=CC2=C(C(=CC=C2)OC)OC1=O	C12H11NO4				lincs	LSM-18543;	;formula	C12H11NO4
chebi:79597				3-Methoxyestra-1,3,5(10)-triene-16,17-dione 16-oxime		InChI=1S/C19H23NO3/c1-19-8-7-14-13-6-4-12(23-2)9-11(13)3-5-15(14)16(19)10-17(20-22)18(19)21/h4,6,9,14-16,22H,3,5,7-8,10H2,1-2H3/b20-17+/t14-,15-,16+,19+/m1/s1	3-Methoxyestra-1,3,5(10)-trien-16-oximino-17-one	COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](C\\C(=N/O)C4=O)[C@@H]3CCc2c1	C19H23NO3	313.39080	CZHINTJOYWQKED-JQQXAHOJSA-N				cas	40822-17-1;	;kegg	C15078;	;formula	C19H23NO3
chebi:8241				Piplartine		C17H19NO5	VABYUUZNAVQNPG-BQYQJAHWSA-N	InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+	COc1cc(cc(OC)c1OC)\\C=C\\C(=O)N1CCC=CC1=O	317.337	Piperlongumine	Piplartine		chebi:23247		cas	20069-09-4;	;kegg	C10166;	;knapsack	C00002066;	;formula	C17H19NO5
chebi:77939				oroxylin A(1-)		283.25610	InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3/p-1	C16H11O5	LKOJGSWUMISDOF-UHFFFAOYSA-M	COc1c([O-])cc2oc(cc(=O)c2c1O)-c1ccccc1	5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-olate	oroxylin A				formula	C16H11O5
chebi:104489				2-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H34N4O6/c1-17-13-30(26(33)21-8-6-7-11-27-21)18(2)15-36-22-12-19(28-24(31)16-34-4)9-10-20(22)25(32)29(3)14-23(17)35-5/h6-12,17-18,23H,13-16H2,1-5H3,(H,28,31)/t17-,18+,23+/m0/s1	UPGINRWREGYSMW-YZZKKUAISA-N	C26H34N4O6	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3	498.572		chebi:24995		lincs	LSM-15853;	;formula	C26H34N4O6
chebi:63883				ethylammonium pivalate		ethanaminium pivalate	ethylammonium 2,2-dimethylpropionate	CC[NH3+].CC(C)(C)C([O-])=O	ASQCCFGXXGXGOZ-UHFFFAOYSA-N	C7H17NO2	pivalic acid ethylamine salt	147.21540	InChI=1S/C5H10O2.C2H7N/c1-5(2,3)4(6)7;1-2-3/h1-3H3,(H,6,7);2-3H2,1H3	ethanaminium 2,2-dimethylpropanoate	ethylammonium 2,2-dimethylpropanoate				formula	C7H17NO2
chebi:120134				2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		BCMJULRZXHZHRC-UYKQMDHISA-N	C24H31N3O5	InChI=1S/C24H31N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-11,16,18,20,22,28H,12-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18-,20+,22-/m1/s1	441.521	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3OC				lincs	LSM-31577;	;formula	C24H31N3O5
chebi:88934				PC(14:1(9Z)/22:1(13Z))		PC aa C36:2	GPCho(14:1n5/22:1n9)	GPCho(14:1w5/22:1w9)	1-Myristoleoyl-2-erucoyl-sn-glycero-3-phosphocholine	InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h13,15,19-20,42H,6-12,14,16-18,21-41H2,1-5H3/b15-13-,20-19-/t42-/m1/s1	CGXBWJDAGMQUFG-MHJIJCEHSA-N	GPCho(14:1/22:1)	Lecithin	(2-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(14:1/22:1)	PC(14:1/22:1)	786.115	PC(36:2)	PC(14:1n5/22:1n9)	Phosphatidylcholine(36:2)	Phosphatidylcholine(14:1n5/22:1n9)	Phosphatidylcholine(14:1w5/22:1w9)	GPCho(36:2)	C44H84NO8P	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(14:1w5/22:1w9)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07920;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H84NO8P;	;pmid	24023812
chebi:84667				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:0)		CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	1922.23680	(2S,3R,4E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	GWYAZVKLGPTFKA-KPPKGYHVSA-N	InChI=1S/C90H160N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(109)94-54(55(104)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-122-84-73(115)72(114)76(62(48-99)125-84)127-86-75(117)82(133-90(88(120)121)43-57(106)66(92-52(4)102)80(131-90)69(111)59(108)45-96)77(63(49-100)126-86)128-83-67(93-53(5)103)78(70(112)60(46-97)123-83)129-85-74(116)81(71(113)61(47-98)124-85)132-89(87(118)119)42-56(105)65(91-51(3)101)79(130-89)68(110)58(107)44-95/h38,40,54-63,65-86,95-100,104-108,110-117H,6-37,39,41-50H2,1-5H3,(H,91,101)(H,92,102)(H,93,103)(H,94,109)(H,118,119)(H,120,121)/b40-38+/t54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69+,70-,71-,72+,73+,74+,75+,76+,77-,78+,79+,80+,81-,82+,83-,84+,85-,86-,89-,90-/m0/s1	C90H160N4O39		chebi:36542		formula	C90H160N4O39;	;lipid_maps_instance	LMSP0601AS05
chebi:114847				6-[4-(2-methoxyphenoxy)-1,2-dihydropyrazol-3-ylidene]-3-(2-methylprop-2-enoxy)-1-cyclohexa-2,4-dienone		FJCDDOJIIQKROK-UHFFFAOYSA-N	CC(=C)COC1=CC(=O)C(=C2C(=CNN2)OC3=CC=CC=C3OC)C=C1	InChI=1S/C20H20N2O4/c1-13(2)12-25-14-8-9-15(16(23)10-14)20-19(11-21-22-20)26-18-7-5-4-6-17(18)24-3/h4-11,21-22H,1,12H2,2-3H3	352.385	C20H20N2O4				lincs	LSM-26309;	;formula	C20H20N2O4
chebi:112628				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		430.545	BVMGYWBUQYFDAA-LQWHRVPQSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CN=CC=C3)[C@@H](C)CO	InChI=1S/C22H34N6O3/c1-17-12-27(18(2)15-29)22(30)7-5-9-28-20(11-24-25-28)16-31-21(17)14-26(3)13-19-6-4-8-23-10-19/h4,6,8,10-11,17-18,21,29H,5,7,9,12-16H2,1-3H3/t17-,18+,21+/m1/s1	C22H34N6O3		chebi:24995		lincs	LSM-24038;	;formula	C22H34N6O3
chebi:133118				5alpha-pregnane-3beta,20alpha-diol disulfate anion		5alpha-pregnan-3beta,20alpha-diol disulfate		chebi:59696		formula	
chebi:102291				1-(3-fluorophenyl)-3-[(4R,7S,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C27H35FN4O6	ZQFWKBSGTDYKBN-RHGYRFJNSA-N	InChI=1S/C27H35FN4O6/c1-17-13-32(25(33)16-36-4)18(2)15-38-23-10-9-21(12-22(23)26(34)31(3)14-24(17)37-5)30-27(35)29-20-8-6-7-19(28)11-20/h6-12,17-18,24H,13-16H2,1-5H3,(H2,29,30,35)/t17-,18+,24-/m0/s1	530.589	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC		chebi:24995		lincs	LSM-13644;	;formula	C27H35FN4O6
chebi:15916		chebi:9117	chebi:15082		serine phosphoethanolamine		O-[(2-aminoethoxy)(hydroxy)phosphoryl]serine	O-[(2-aminoethoxy)hydroxyphosphinyl]serine	Serine phosphoethanolamine	UQDJGEHQDNVPGU-UHFFFAOYSA-N	228.14036	InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)	C5H13N2O6P	NCCOP(O)(=O)OCC(N)C(O)=O	Serine ethanolamine phosphate		chebi:83925		kegg	C03729;	;formula	C5H13N2O6P
chebi:127849				1-cyclohexyl-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		604.705	IVJGANVISNVREQ-BXOOBUKZSA-N	C32H43F3N4O4	InChI=1S/C32H43F3N4O4/c1-21-17-39(22(2)20-40)30(41)16-24-15-27(37-31(42)36-26-7-5-4-6-8-26)13-14-28(24)43-29(21)19-38(3)18-23-9-11-25(12-10-23)32(33,34)35/h9-15,21-22,26,29,40H,4-8,16-20H2,1-3H3,(H2,36,37,42)/t21-,22+,29+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-39405;	;formula	C32H43F3N4O4
chebi:37014				2'-deoxyribonucleoside 3'-phosphate		2'-deoxyribonucleoside 3'-phosphates		chebi:16492		formula	
chebi:99345				N-[(5S,6R,9R)-5-methoxy-8-[(2-methoxyphenyl)methyl]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C29H41N3O5	InChI=1S/C29H41N3O5/c1-7-10-28(33)30-23-13-14-24-26(15-23)37-19-21(3)32(17-22-11-8-9-12-25(22)35-5)16-20(2)27(36-6)18-31(4)29(24)34/h8-9,11-15,20-21,27H,7,10,16-19H2,1-6H3,(H,30,33)/t20-,21-,27-/m1/s1	511.654	GUQMFDIRRXPIMB-LGVUCKNBSA-N	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=CC=C3OC)C)OC)C		chebi:24995		lincs	LSM-10724;	;formula	C29H41N3O5
chebi:71138				N-(2-hydroxyhexacosadienoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	1-O-beta-D-glucosyl-N-(2-hydroxyhexacosadienoyl)-15-methylhexadecasphing-4-enine	C49H91NO9		chebi:70815		formula	C49H91NO9
chebi:81438				Istamycin A1		IHPJPQIRNONWGH-GTSDWETFSA-N	CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC=O)O1	417.50040	InChI=1S/C18H35N5O6/c1-21-7-10-4-5-11(19)18(28-10)29-17-12(20)6-13(27-3)15(16(17)26)23(2)14(25)8-22-9-24/h9-13,15-18,21,26H,4-8,19-20H2,1-3H3,(H,22,24)/t10-,11+,12-,13-,15+,16+,17+,18+/m0/s1	C18H35N5O6		chebi:24079		kegg	C17987;	;formula	C18H35N5O6
chebi:55387				monosodium acetylide		InChI=1S/C2H.Na/c1-2;/h1H;/q-1;+1	48.01910	C2HNa	sodium ethynide	[Na+].C#[C-]	SFDZETWZUCDYMD-UHFFFAOYSA-N		chebi:73478		cas	1066-26-8;	;gmelin	174471;	;formula	C2HNa
chebi:64901				mygalin		N-[3-({4-[(2,5-dihydroxybenzoyl)amino]butyl}amino)propyl]-2,5-dihydroxybenzamide	N(1),N(8)-bis(2,5-dihydroxybenzoyl)spermidine	InChI=1S/C21H27N3O6/c25-14-4-6-18(27)16(12-14)20(29)23-10-2-1-8-22-9-3-11-24-21(30)17-13-15(26)5-7-19(17)28/h4-7,12-13,22,25-28H,1-3,8-11H2,(H,23,29)(H,24,30)	417.45560	LOUWELXLLQURSP-UHFFFAOYSA-N	Oc1ccc(O)c(c1)C(=O)NCCCCNCCCNC(=O)c1cc(O)ccc1O	C21H27N3O6		chebi:22702		pmid	17157805;	;formula	C21H27N3O6
chebi:72740				methoxyisoflavanone		methoxyisoflavanones		chebi:35618	chebi:38741		formula	
chebi:131403				(2E,24R)-24-[(alpha-L-ascarosyl)oxy]-2-methylpentacos-2-enoic acid		InChI=1S/C32H60O6/c1-26(31(35)36)23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-27(2)37-32-30(34)25-29(33)28(3)38-32/h23,27-30,32-34H,4-22,24-25H2,1-3H3,(H,35,36)/b26-23+/t27-,28+,29-,30-,32-/m1/s1	C32H60O6	JZKOIAZAXRNJDG-DDVOXAPDSA-N	(24R)-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2-methyl-2E-pentacosenoic acid	540.816	[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)O[C@@H](CCCCCCCCCCCCCCCCCCCC/C=C(/C(=O)O)\\C)C	(2E,24R)-24-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-2-methylpentacos-2-enoic acid		chebi:79020		reaxys	23412670;	;formula	C32H60O6;	;pmid	23163760
chebi:65835				2beta-methoxy-2-deethoxyphantomolin		CSIBMGLPBAXXSG-FWTBDAJASA-N	C20H24O6	360.40100	[H][C@@]12O[C@@](OC)(\\C=C(C)\\C[C@H](OC(=O)C(C)=C)[C@@]3([H])C(=C)C(=O)O[C@]13[H])C=C2C	InChI=1S/C20H24O6/c1-10(2)18(21)24-14-7-11(3)8-20(23-6)9-12(4)16(26-20)17-15(14)13(5)19(22)25-17/h8-9,14-17H,1,5,7H2,2-4,6H3/b11-8+/t14-,15+,16-,17-,20-/m0/s1	(3aR,4S,6E,8S,11S,11aS)-8-methoxy-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,11,11a-octahydro-8,11-epoxycyclodeca[b]furan-4-yl 2-methylprop-2-enoate		chebi:73011	chebi:37581	chebi:37407	chebi:51702		pmid	18239317;	;formula	C20H24O6;	;reaxys	9875998
chebi:124014				1-(4-fluorophenyl)-3-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		586.739	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@H](C)CO)C	InChI=1S/C32H47FN4O5/c1-6-16-36(5)20-30-22(2)19-37(23(3)21-38)31(39)28-18-27(35-32(40)34-26-12-10-25(33)11-13-26)14-15-29(28)42-24(4)9-7-8-17-41-30/h10-15,18,22-24,30,38H,6-9,16-17,19-21H2,1-5H3,(H2,34,35,40)/t22-,23+,24+,30-/m0/s1	C32H47FN4O5	ZDZLFJDSEKLXNO-YTNVWYNJSA-N		chebi:24995		lincs	LSM-35456;	;formula	C32H47FN4O5
chebi:18176		chebi:19517	chebi:1151	chebi:19633		2-coumaric acid		2-hydroxycinnamic acid	164.15802	3-(2-hydroxyphenyl)prop-2-enoic acid	C9H8O3	[H]C(=Cc1ccccc1O)C(O)=O	PMOWTIHVNWZYFI-UHFFFAOYSA-N	InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)	2-Hydroxycinnamate	3-(2-hydroxyphenyl)acrylic acid		chebi:23401		agr	IND43878326	IND44077244;	;kegg	C03549;	;formula	C9H8O3;	;cas	583-17-5;	;beilstein	2207352;	;reaxys	2207352;	;pmid	24248866	24868863
chebi:131934				(-)-DCA-CC(2-)		JTHPLBUVRLOJBB-VCPQXCNPSA-L	(2R,3R)-5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate	C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2C(=O)[O-])C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O	InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/p-2/b6-3+/t17-,18+/m1/s1	(-)-dehydrodiconiferyl acid carboxylate	(-)-dehydrodiconiferyl acid carboxylate(2-)	384.337	C20H16O8		chebi:28965		metacyc	CPD-17079;	;formula	C20H16O8;	;pmid	26362985
chebi:53565				poly[(mercaptopropyl)methylsiloxane] macromolecule		poly[(3-mercaptopropyl)methylsiloxane]	PMMS	(C4H10OSSi)n	poly[(mercaptopropyl)methylsiloxane]	poly{[methyl(3-sulfanylpropyl)silanediyl]oxy}		chebi:48140		formula	(C4H10OSSi)n
chebi:87818				sodium glycochenodeoxycholate		471.606	glycochenodeoxycholic acid sodium salt	C26H42NNaO5	Sodium glycylchenodeoxycholate	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(NCC([O-])=O)=O)C)[H])[H])C)[H])C.[Na+]	InChI=1S/C26H43NO5.Na/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29;/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-;/m1./s1	sodium [(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]acetate	AAYACJGHNRIFCT-YRJJIGPTSA-M	sodium N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)glycinate	NSC 681056				wikipedia	Glycochenodeoxycholic_acid;	;formula	C26H42NNaO5;	;cas	16564-43-5;	;drugbank	DB02123;	;reaxys	3847290;	;pmid	23206209	23078175	3742659
chebi:74624				Ins-1-P-Cer C 42:0(1-)		O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C(O)[*]	inositol-P-ceramide C 42:0(1-)	IPC-C 42:0(1-)	C48H95NO13P		chebi:74596		formula	C48H95NO13P
chebi:57454				10-formyltetrahydrofolate(2-)		10-formyltetrahydrofolate	InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t11-,13+/m1/s1	N-[4-(N-{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}formamido)benzoyl]-L-glutamate	471.42340	10-formyltetrahydrofolate dianion	C20H21N7O7	AUFGTPPARQZWDO-YPMHNXCESA-L	[H]C(=O)N(C[C@H]1CNc2nc(N)[nH]c(=O)c2N1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O		chebi:28965		formula	C20H21N7O7
chebi:122315				2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]-N-(4-pyrimidinylmethyl)acetamide		CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3=NC=NC=C3	434.511	C20H26N4O5S	ZYZRAOAZZGCSLT-UHOSZYNNSA-N	InChI=1S/C20H26N4O5S/c1-14-2-5-17(6-3-14)30(27,28)24-18-7-4-16(29-19(18)12-25)10-20(26)22-11-15-8-9-21-13-23-15/h2-3,5-6,8-9,13,16,18-19,24-25H,4,7,10-12H2,1H3,(H,22,26)/t16-,18+,19-/m0/s1				lincs	LSM-33758;	;formula	C20H26N4O5S
chebi:115978				N-[(5R,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C23H35N3O5/c1-7-8-22(28)24-18-9-10-19-20(11-18)31-14-16(3)26(17(4)27)12-15(2)21(30-6)13-25(5)23(19)29/h9-11,15-16,21H,7-8,12-14H2,1-6H3,(H,24,28)/t15-,16-,21+/m1/s1	C23H35N3O5	HCBZRBWAINIAIP-ZOCZFRKYSA-N	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C	433.542		chebi:24995		lincs	LSM-27434;	;formula	C23H35N3O5
chebi:82409				Bis(2-chloro-1-methylethyl)ether		QCFYJCYNJLBDRT-UHFFFAOYSA-N	C6H12Cl2O	171.06500	InChI=1S/C6H12Cl2O/c1-5(3-7)9-6(2)4-8/h5-6H,3-4H2,1-2H3	DCIP	CC(CCl)OC(C)CCl		chebi:25698		cas	108-60-1;	;kegg	C19350;	;formula	C6H12Cl2O
chebi:2654				aminoglutethimide		232.27830	C13H16N2O2	ROBVIMPUHSLWNV-UHFFFAOYSA-N	aminoglutethimide	InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)	CCC1(CCC(=O)NC1=O)c1ccc(N)cc1	DL-Aminoglutethimide	3-Ethyl-3-(p-aminophenyl)-2,6-dioxopiperidine	2-(p-Aminophenyl)-2-ethylglutarimide	alpha-(p-Aminophenyl)-alpha-ethylglutarimide	3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione	aminoglutetimida	p-Aminoglutethimide	P-Aminoglutethimide	aminoglutethimidum		chebi:35356		wikipedia	Aminoglutethimide;	;cas	125-84-8;	;lincs	LSM-1409;	;kegg	D00574	C07617;	;hmdb	HMDB14501;	;formula	C13H16N2O2;	;patent	US2848455;	;beilstein	210656;	;drugbank	DB00357;	;reaxys	210656;	;pmid	17602675	11916226	24350727
chebi:89651				DG(20:4(8Z,11Z,14Z,17Z)/20:2(11Z,14Z)/0:0)		(2S)-3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	Diacylglycerol(20:4w3/20:2w6)	Diacylglycerol(40:6)	DAG(20:4n3/20:2n6)	DG(20:4n3/20:2n6)	Diacylglycerol	Diglyceride	Diacylglycerol(20:4/20:2)	DG(40:6)	DG(20:4/20:2)	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	CMOADEJDYGMJFA-WUIAEINNSA-N	Diacylglycerol(20:4n3/20:2n6)	DAG(20:4/20:2)	1-Eicsoic acid	DG(20:4w3/20:2w6)	1-Eicsoatetraenoyl-2-eicosadienoyl-sn-glycerol	InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23,25,41,44H,3-4,6,8-10,15-16,21-22,24,26-40H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-/t41-/m0/s1	DAG(20:4w3/20:2w6)	669.030	DAG(40:6)	1-Eicsoate	C43H72O5		chebi:18035		hmdb	HMDB07544;	;pmid	20671299;	;formula	C43H72O5
chebi:103339				1-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C32H49N5O5	583.763	YBLKRDGTGIUFGT-SODQHWRNSA-N	InChI=1S/C32H49N5O5/c1-22(2)34-32(40)35-27-10-11-29-28(17-27)31(39)37(24(4)21-38)18-23(3)30(41-16-8-7-9-25(5)42-29)20-36(6)19-26-12-14-33-15-13-26/h10-15,17,22-25,30,38H,7-9,16,18-21H2,1-6H3,(H2,34,35,40)/t23-,24+,25-,30-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3		chebi:24995		lincs	LSM-14683;	;formula	C32H49N5O5
chebi:131263				1-[[(2R,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C22H36N4O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	InChI=1S/C22H36N4O4/c1-14(2)23-22(29)25(7)12-20-15(3)11-26(16(4)13-27)21(28)18-10-17(24(5)6)8-9-19(18)30-20/h8-10,14-16,20,27H,11-13H2,1-7H3,(H,23,29)/t15-,16-,20-/m0/s1	420.546	GIKJWVQVMSIYNX-FTRWYGJKSA-N		chebi:23665		lincs	LSM-23176;	;formula	C22H36N4O4
chebi:17620		chebi:14260	chebi:42445	chebi:24030	chebi:5046		ferulic acid		COc1cc(\\C=C\\C(O)=O)ccc1O	C10H10O4	3-(4-Hydroxy-3-methoxyphenyl)propenoic acid	(E)-Ferulic acid	trans-Ferulic acid	InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+	trans-4-Hydroxy-3-methoxycinnamic acid	3-methoxy-4-hydroxy-trans-cinnamic acid	4-Hydroxy-3-methoxycinnamic acid	194.18400	(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid	(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	(E)-4'-hydroxy-3'-methoxycinnamic acid	(E)-4-Hydroxy-3-methoxycinnamic acid	KSEBMYQBYZTDHS-HWKANZROSA-N	4-hydroxy-3-methoxycinnamic acid	Ferulic acid		chebi:24031		pmid	16185284	18795822	15309442	19594750	18651237	16011737	15162367	8821508	18707110	11041377	12529986	11982438	18582080;	;wikipedia	Ferulic_Acid;	;pdbechem	FER;	;kegg	C01494;	;hmdb	HMDB00954;	;formula	194.18400	C10H10O4;	;cas	537-98-4	1135-24-6;	;metacyc	FERULIC-ACID;	;knapsack	C00002743;	;reaxys	1570363
chebi:107722				2-(4-methoxyphenyl)-4-[(1,2,4-triazol-4-ylamino)methylidene]isoquinoline-1,3-dione		COC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C(=CNN4C=NN=C4)C2=O	C19H15N5O3	361.355	ZLPWXVRACXNZGE-UHFFFAOYSA-N	InChI=1S/C19H15N5O3/c1-27-14-8-6-13(7-9-14)24-18(25)16-5-3-2-4-15(16)17(19(24)26)10-22-23-11-20-21-12-23/h2-12,22H,1H3				lincs	LSM-19101;	;formula	C19H15N5O3
chebi:109206				3-(4-methoxyphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-4-imidazolidinone		OVQGUZGGWJZSBV-UHFFFAOYSA-N	316.401	C15H12N2O2S2	InChI=1S/C15H12N2O2S2/c1-19-11-6-4-10(5-7-11)17-14(18)13(16-15(17)20)9-12-3-2-8-21-12/h2-9H,1H3,(H,16,20)	COC1=CC=C(C=C1)N2C(=O)C(=CC3=CC=CS3)NC2=S				lincs	LSM-20603;	;formula	C15H12N2O2S2
chebi:60889				5,5'-dimethyl-BAPTA		Dimethyl bis-(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid	(CH3)2-Bapta	5,5'-Dimethyl-bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetate	InChI=1S/C24H28N2O10/c1-15-3-5-17(25(11-21(27)28)12-22(29)30)19(9-15)35-7-8-36-20-10-16(2)4-6-18(20)26(13-23(31)32)14-24(33)34/h3-6,9-10H,7-8,11-14H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)	Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(C)ccc2N(CC(O)=O)CC(O)=O)c1	C24H28N2O10	BOMWLYNXTGNSSE-UHFFFAOYSA-N	Bis(2-amino-5-methylphenoxy)ethane-N,N,N',N'-tetraacetate	Maptam	5,5'-Dimethyl-bapta	2,2',2'',2'''-{ethane-1,2-diylbis[oxy(4-methyl-2,1-phenylene)nitrilo]}tetraacetic acid	504.48650	N,N'-(1,2-ethanediylbis(oxy(4-methyl-2,1-phenylene)))bis(N-(carboxymethyl))glycine		chebi:60892		cas	91416-19-2;	;formula	C24H28N2O10
chebi:64435				arugosin A (lactol form)		InChI=1S/C25H28O6/c1-13(2)6-7-16-8-9-18-20(22(16)27)23(28)19-17(26)12-15(5)24(21(19)25(29)31-18)30-11-10-14(3)4/h6,8-10,12,25-27,29H,7,11H2,1-5H3	1,6,10-trihydroxy-8-methyl-2-(3-methylbut-2-en-1-yl)-7-[(3-methylbut-2-en-1-yl)oxy]dibenzo[b,e]oxepin-11(6H)-one	424.48620	arugosin A (hemiacetal form)	CC(C)=CCOc1c(C)cc(O)c2C(=O)c3c(OC(O)c12)ccc(CC=C(C)C)c3O	WFHNNILBVLUOKP-UHFFFAOYSA-N	C25H28O6		chebi:3992	chebi:38131		reaxys	2025563;	;formula	C25H28O6;	;pmid	21658102
chebi:40415				3-(\{cis-4-[(2-\{[2-(acetylamino)ethyl]disulfanyl\}ethyl)carbamoyl]cyclohexyl\}carbamoyl)pyrazine-2-carboxylic acid		InChI=1S/C19H27N5O5S2/c1-12(25)20-8-10-30-31-11-9-23-17(26)13-2-4-14(5-3-13)24-18(27)15-16(19(28)29)22-7-6-21-15/h6-7,13-14H,2-5,8-11H2,1H3,(H,20,25)(H,23,26)(H,24,27)(H,28,29)/t13-,14-	469.58038	3-({cis-4-[(2-{[2-(acetylamino)ethyl]disulfanyl}ethyl)carbamoyl]cyclohexyl}carbamoyl)pyrazine-2-carboxylic acid	C19H27N5O5S2	[H]OC(=O)c1nc([H])c([H])nc1C(=O)N([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])SSC([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H])C([H])([H])C1([H])[H]	3-(4-{2-[2-(2-BROMO-ACETYLAMINO)-ETHYLDISULFANYL]-ETHYLCARBAMOYL}-CYCLOHEXYLCARBAMOYL)-PYRAZINE-2-CARBOXYLIC ACID	OMSKFAYIWROESZ-HDJSIYSDSA-N		chebi:48345	chebi:35489	chebi:29347		pdbechem	964;	;formula	C19H27N5O5S2
chebi:73125				2,3-bis-O-phytanyl-sn-glycerol 1-phosphate(2-)		(2S)-2,3-bis{[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propyl phosphate	UKQGAMWGTOTQPC-ALOLAALWSA-L	C43H87O6P	InChI=1S/C43H89O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34H2,1-10H3,(H2,44,45,46)/p-2/t37-,38-,39-,40-,41-,42-,43+/m1/s1	731.12100	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])([O-])=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	2,3-bis-(O-phytanyl)-sn-glycerol 1-phosphate		chebi:62643		pmid	20869368	17275067;	;formula	C43H87O6P
chebi:17665		chebi:12321	chebi:42748	chebi:10245	chebi:22389		alpha-D-glucose 6-phosphate		ALPHA-D-GLUCOSE-6-PHOSPHATE	6-O-phosphono-alpha-D-glucopyranose	alpha-D-glucopyranose 6-(dihydrogen phosphate)	NBSCHQHZLSJFNQ-DVKNGEFBSA-N	260.13578	alpha-D-Glucose 6-phosphate	C6H13O9P	InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1	O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O		chebi:4170		beilstein	1914852;	;drugbank	DB02007;	;pdbechem	G6P;	;kegg	C00668;	;formula	C6H13O9P
chebi:123730				N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		InChI=1S/C29H42N6O5/c1-18-15-35(20(3)17-36)28(38)22-12-9-13-23(31-27(37)24-14-19(2)32-34(24)5)26(22)40-25(18)16-33(4)29(39)30-21-10-7-6-8-11-21/h9,12-14,18,20-21,25,36H,6-8,10-11,15-17H2,1-5H3,(H,30,39)(H,31,37)/t18-,20-,25+/m1/s1	CNYPWWVGQUPDGP-BSWQBHCVSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	554.682	C29H42N6O5				lincs	LSM-35172;	;formula	C29H42N6O5
chebi:13390				NAD(P)(+)				chebi:25524		formula	
chebi:87279				(22E,24S)-24-methylcholesta-5,7,14,22-tetraen-3beta-ol		ergosta-5,7,14,22-tetraen-3beta-ol	14,15-dehydroergosterol	CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CC=C2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,12,18-20,22,24,26,29H,11,13-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,26-,27-,28+/m0/s1	24S-methylcholesta-5,7,14,22-tetraen-3beta-ol	JNANCCREFMIVHM-BDBRCDPUSA-N	394.63250	C28H42O		chebi:35348		reaxys	3163412;	;formula	C28H42O
chebi:8830				rhodanine		Rhodanine	2-sulfanylidene-1,3-thiazolidin-4-one	133.194	2-Thioxo-4-thiazolidinone	O=C1CSC(=S)N1	2-thioxothiazolidin-4-one	KIWUVOGUEXMXSV-UHFFFAOYSA-N	C3H3NOS2	2-sulfanylidene-4-thiazolidinone	InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)				cas	141-84-4;	;kegg	C07280;	;formula	C3H3NOS2
chebi:106233				N-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide		InChI=1S/C19H27BrN2O5S/c1-12-9-22(13(2)11-23)28(25,26)18-7-6-15(20)8-16(18)27-17(12)10-21(3)19(24)14-4-5-14/h6-8,12-14,17,23H,4-5,9-11H2,1-3H3/t12-,13+,17-/m1/s1	475.398	QHGLBWHFCGZTIC-IIYDPXPESA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)C3CC3)[C@@H](C)CO	C19H27BrN2O5S		chebi:35618		lincs	LSM-17594;	;formula	C19H27BrN2O5S
chebi:99226				LSM-10605		InChI=1S/C31H36N2O6/c1-21-17-33(22(2)19-34)30(35)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-38-29(21)18-32(3)31(36)39-25-15-13-24(37-4)14-16-25/h5-16,21-22,29,34H,17-20H2,1-4H3/t21-,22+,29+/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC4=CC=C(C=C4)OC)[C@@H](C)CO	C31H36N2O6	532.629	FTPUTVYFFNSJIR-BXOOBUKZSA-N		chebi:51683		lincs	LSM-10605;	;formula	C31H36N2O6
chebi:109561				2-[[2-(1-benzotriazolyl)-1-oxoethyl]-(thiophen-2-ylmethyl)amino]-2-(2-furanyl)-N-(3-methylbutyl)acetamide		CC(C)CCNC(=O)C(C1=CC=CO1)N(CC2=CC=CS2)C(=O)CN3C4=CC=CC=C4N=N3	BGNGDYVINBVQHK-UHFFFAOYSA-N	C24H27N5O3S	465.570	InChI=1S/C24H27N5O3S/c1-17(2)11-12-25-24(31)23(21-10-5-13-32-21)28(15-18-7-6-14-33-18)22(30)16-29-20-9-4-3-8-19(20)26-27-29/h3-10,13-14,17,23H,11-12,15-16H2,1-2H3,(H,25,31)				lincs	LSM-20989;	;formula	C24H27N5O3S
chebi:79364				indolylmethylglucosinolic acid		indolylmethylglucosinolic acids		chebi:79316		
chebi:5769				humulone		alpha-humulon	CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O	Humulone	InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1	362.45990	C21H30O5	VMSLCPKYRPDHLN-OAQYLSRUSA-N	(6R)-3,5,6-trihydroxy-2-isovaleryl-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dienone	humulon	(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one		chebi:76224	chebi:46640	chebi:3992		beilstein	3221160;	;kegg	C10695;	;formula	C21H30O5;	;cas	23510-81-8	26472-41-3;	;patent	DE102007028397	WO2009114939	US2011021610	CN101134719;	;pmid	17774957	9214766	9680110	17372274	14920156	16695762	14948476	10631313	7854777;	;knapsack	C00002697;	;reaxys	3221160
chebi:100433				N-(cyclohexylmethyl)-2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(1-methyl-4-imidazolyl)sulfonylamino]-2-oxanyl]acetamide		428.548	VHNINRJVEBHVBF-BBWFWOEESA-N	InChI=1S/C19H32N4O5S/c1-23-11-19(21-13-23)29(26,27)22-16-8-7-15(28-17(16)12-24)9-18(25)20-10-14-5-3-2-4-6-14/h11,13-17,22,24H,2-10,12H2,1H3,(H,20,25)/t15-,16+,17-/m0/s1	C19H32N4O5S	CN1C=C(N=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3CCCCC3				lincs	LSM-11808;	;formula	C19H32N4O5S
chebi:105932				2-[[1-(4-chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]-methylamino]acetic acid methyl ester		PORZWAKMDSHJPG-UHFFFAOYSA-N	CN(CC(=O)OC)C1CC(=O)N(C1=O)C2=CC=C(C=C2)Cl	InChI=1S/C14H15ClN2O4/c1-16(8-13(19)21-2)11-7-12(18)17(14(11)20)10-5-3-9(15)4-6-10/h3-6,11H,7-8H2,1-2H3	310.733	C14H15ClN2O4		chebi:46874		lincs	LSM-17293;	;formula	C14H15ClN2O4
chebi:131325				LSM-42458		CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F	C25H30FN3O2	423.524	InChI=1S/C25H30FN3O2/c1-2-5-18-6-8-19(9-7-18)24-22-16-28(14-3-4-15-29(22)23(24)17-30)25(31)27-21-12-10-20(26)11-13-21/h2,5-13,22-24,30H,3-4,14-17H2,1H3,(H,27,31)/t22-,23+,24+/m0/s1	XNACUZIZQDXWGE-RBZQAINGSA-N				lincs	LSM-42458;	;formula	C25H30FN3O2
chebi:74860				Thr-Leu		232.27680	CC(C)C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O	L-Thr-L-Leu	BQBCIBCLXBKYHW-CSMHCCOUSA-N	TL	C10H20N2O4	L-threonyl-L-leucine	InChI=1S/C10H20N2O4/c1-5(2)4-7(10(15)16)12-9(14)8(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t6-,7+,8+/m1/s1	Threoninyl-Leucine	threonylleucine		chebi:46761		hmdb	HMDB29065;	;reaxys	4251145;	;formula	C10H20N2O4
chebi:120069				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C28H29N3O5	ZFEMWODPVTXMHX-NTYBTQPHSA-N	487.548	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCCC5=CC=CC=C5	InChI=1S/C28H29N3O5/c32-17-25-27-23(14-21(35-25)15-26(33)30-12-10-18-5-2-1-3-6-18)22-13-20(8-9-24(22)36-27)31-28(34)19-7-4-11-29-16-19/h1-9,11,13,16,21,23,25,27,32H,10,12,14-15,17H2,(H,30,33)(H,31,34)/t21-,23-,25-,27+/m0/s1				lincs	LSM-31512;	;formula	C28H29N3O5
chebi:106196				N-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide		TWAZXZQUDIIERC-QEEYODRMSA-N	C22H26BrFN2O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)F)[C@@H](C)CO	529.421	InChI=1S/C22H26BrFN2O5S/c1-14-11-26(15(2)13-27)32(29,30)21-9-6-17(23)10-19(21)31-20(14)12-25(3)22(28)16-4-7-18(24)8-5-16/h4-10,14-15,20,27H,11-13H2,1-3H3/t14-,15+,20-/m1/s1				lincs	LSM-17557;	;formula	C22H26BrFN2O5S
chebi:17626		chebi:1207	chebi:19704	chebi:11623	chebi:19703		citraconic acid		(Z)-2-Methyl-2-butenedioic acid	alpha-methylmaleic acid	C\\C(=C\\C(O)=O)C(O)=O	Citraconic acid	cis-Methylbutenedioic acid	(2Z)-2-methylbut-2-enedioic acid	130.09870	InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-	Methylmaleic acid	Methyl-maleinsaeure	cis-2-methylbutenedioic acid	2-methylmaleic acid	C5H6O4	Citraconsaeure	2-Methyl-2-butenedioic acid	HNEGQIOMVPPMNR-IHWYPQMZSA-N		chebi:35692		wikipedia	Citraconic_acid;	;kegg	C02226;	;hmdb	HMDB00634;	;formula	130.09870	C5H6O4;	;cas	498-23-7;	;drugbank	DB04734;	;reaxys	1722679;	;pmid	18852880	955226	101016;	;metacyc	2-METHYLMALEATE
chebi:101293				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C22H34F3N3O5S	509.585	InChI=1S/C22H34F3N3O5S/c1-6-34(30,31)26-17-7-8-19-18(11-17)21(29)27(4)13-20(32-5)15(2)12-28(16(3)14-33-19)10-9-22(23,24)25/h7-8,11,15-16,20,26H,6,9-10,12-14H2,1-5H3/t15-,16-,20+/m1/s1	QTXSGNVPDCTZEW-QINHECLXSA-N	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C		chebi:24995		lincs	LSM-12659;	;formula	C22H34F3N3O5S
chebi:102081				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		C30H34N6O4S	InChI=1S/C30H34N6O4S/c1-19-14-36(15-21-12-31-18-32-13-21)20(2)17-40-25-10-9-22(11-23(25)30(38)35(3)16-26(19)39-4)33-28(37)29-34-24-7-5-6-8-27(24)41-29/h5-13,18-20,26H,14-17H2,1-4H3,(H,33,37)/t19-,20+,26+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CN=CN=C5	AMMFZKQUXZGGMQ-GOHWNWGWSA-N	574.696		chebi:24995		lincs	LSM-13441;	;formula	C30H34N6O4S
chebi:74891				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-Gly		N-{alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosaminyl}-glycine	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)OC1NCC(O)=O	C60H101N3O47	Man7GlcNAc2-Gly	InChI=1S/C60H101N3O47/c1-13(71)62-25-34(82)46(20(9-69)96-52(25)61-3-24(73)74)105-53-26(63-14(2)72)35(83)47(21(10-70)102-53)106-58-45(93)49(108-59-51(40(88)31(79)18(7-67)100-59)110-60-50(39(87)30(78)19(8-68)101-60)109-57-43(91)38(86)29(77)17(6-66)99-57)33(81)23(104-58)12-95-55-44(92)48(107-56-42(90)37(85)28(76)16(5-65)98-56)32(80)22(103-55)11-94-54-41(89)36(84)27(75)15(4-64)97-54/h15-23,25-61,64-70,75-93H,3-12H2,1-2H3,(H,62,71)(H,63,72)(H,73,74)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46-,47-,48+,49+,50+,51+,52?,53+,54+,55+,56-,57-,58+,59-,60-/m1/s1	1616.43580	N-{alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl}-glycine	alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc-Gly	MCLJBMPDULWQOY-LQNPEEJNSA-N				pmid	23708606;	;formula	C60H101N3O47
chebi:129492				1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		554.660	C28H34N4O6S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO	InChI=1S/C28H34N4O6S/c1-18-15-32(19(2)17-33)27(34)23-14-21(30-39(4,36)37)12-13-25(23)38-26(18)16-31(3)28(35)29-24-11-7-9-20-8-5-6-10-22(20)24/h5-14,18-19,26,30,33H,15-17H2,1-4H3,(H,29,35)/t18-,19+,26+/m0/s1	MYLZFEJTJGFFCG-GNBJCERTSA-N				lincs	LSM-41043;	;formula	C28H34N4O6S
chebi:99437				2-[(2S,4aS,12aS)-8-[[(2-fluoroanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		KLEFMXRWIUTPPC-IDNYDCHQSA-N	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4F)CC(=O)NCCC5=CC=NC=C5	561.605	InChI=1S/C30H32FN5O5/c1-36-25-8-7-21(17-28(37)33-15-12-19-10-13-32-14-11-19)41-27(25)18-40-26-9-6-20(16-22(26)29(36)38)34-30(39)35-24-5-3-2-4-23(24)31/h2-6,9-11,13-14,16,21,25,27H,7-8,12,15,17-18H2,1H3,(H,33,37)(H2,34,35,39)/t21-,25-,27+/m0/s1	C30H32FN5O5				lincs	LSM-10816;	;formula	C30H32FN5O5
chebi:69303				Paecilocin D		WRJIJSMXYWUZAJ-BLLLJJGKSA-N	InChI=1S/C16H22O3/c1-2-3-4-5-6-8-12-15(18)11-9-7-10-13(17)14(11)16(12)19/h7,9-10,12,16-17,19H,2-6,8H2,1H3/t12-,16+/m0/s1	C16H22O3	(2R,3R)-2-heptyl-3,4-dihydroxyindan-1-one	262.34410	CCCCCCC[C@@H]1[C@@H](O)c2c(O)cccc2C1=O		chebi:24789		pmid	21744790;	;formula	C16H22O3
chebi:127013				1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		SIHGKWCNYKQFFR-OYJDADHOSA-N	InChI=1S/C37H40N4O7/c1-24-19-41(25(2)22-42)36(43)31-17-27(38-37(44)39-28-12-16-33-34(18-28)46-23-45-33)11-15-32(31)48-35(24)21-40(3)20-26-9-13-30(14-10-26)47-29-7-5-4-6-8-29/h4-18,24-25,35,42H,19-23H2,1-3H3,(H2,38,39,44)/t24-,25+,35+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CN(C)CC5=CC=C(C=C5)OC6=CC=CC=C6)[C@H](C)CO	C37H40N4O7	652.738		chebi:35618		lincs	LSM-38576;	;formula	C37H40N4O7
chebi:3412				Cardiopetalidine		InChI=1S/C21H33NO4/c1-3-22-10-18(2)6-5-14(23)21-12-8-11-4-7-19(25,15(12)16(11)24)20(26,17(21)22)9-13(18)21/h11-17,23-26H,3-10H2,1-2H3/t11-,12+,13+,14-,15+,16-,17?,18-,19+,20+,21+/m0/s1	363.492	AIQHURFKXYCRCF-DFKOQAFRSA-N	C21H33NO4	Cardiopetalidine	CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6CC[C@@](O)([C@H]5[C@H]6O)[C@@](O)(C[C@H]23)C14				cas	75375-44-9;	;kegg	C08667;	;knapsack	C00001623;	;formula	C21H33NO4
chebi:114576				3-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid ethyl ester		CCN1C(=NN=C1SCC(=O)NC2=CC=CC(=C2)C(=O)OCC)CNC3=CC=C(C=C3)C	CBPOCTCIOXDJFV-UHFFFAOYSA-N	453.559	C23H27N5O3S	InChI=1S/C23H27N5O3S/c1-4-28-20(14-24-18-11-9-16(3)10-12-18)26-27-23(28)32-15-21(29)25-19-8-6-7-17(13-19)22(30)31-5-2/h6-13,24H,4-5,14-15H2,1-3H3,(H,25,29)		chebi:48470		lincs	LSM-26037;	;formula	C23H27N5O3S
chebi:88071				monosialodiglycosylceramide(1-)				chebi:79346		formula	
chebi:133194				2-aminophenyl sulfate		C6H6NO4S	2-aminophenol sulfate	InChI=1S/C6H7NO4S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1	o-aminophenyl sulfate	C=1C=CC=C(C1N)OS([O-])(=O)=O	188.182	VSTZVCJQGSLNLL-UHFFFAOYSA-M	o-aminophenol sulfate	2-aminophenyl sulfate		chebi:58958		formula	C6H6NO4S
chebi:89249				1-[(10Z,13Z,16Z)-docosatrienoyl]-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol		Phosphatidylinositol(22:3n6/18:2n6)	C(\\CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(=O)CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)=C\\C/C=C\\CCCCC	[(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	1-(10Z,13Z,16Z-Docosatrienoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,41,44-49,52-56H,3-10,15-16,20,24-40H2,1-2H3,(H,57,58)/b13-11-,14-12-,19-17-,22-21-,23-18-/t41-,44-,45-,46+,47-,48-,49-/m1/s1	PIno(40:5)	(2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}propyl (10Z,13Z,16Z)-docosa-10,13,16-trienoate	PIno(22:3/18:2)	Phosphatidylinositol(22:3w6/18:2w6)	PIno(22:3w6/18:2w6)	Phosphatidylinositol(40:5)	Phosphatidylinositol(22:3/18:2)	PI(22:3/18:2)	C49H85O13P	PI(22:3(10Z,13Z,16Z)/18:2(9Z,12Z))	PI(22:3w6/18:2w6)	913.167	PI(40:5)	QEXGQJPSYREGSR-STLQCANHSA-N	1-(10Z,13Z,16Z-Docosatrienoyl)-2-linoleoyl-sn-glycero-3-phosphoinositol	PI(22:3n6/18:2n6)	1-[(10Z,13Z,16Z)-docosatrienoyl]-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phospho-1D-myo-inositol	PIno(22:3n6/18:2n6)		chebi:16749		hmdb	HMDB09909;	;pmid	20671299;	;formula	C49H85O13P
chebi:115948				1-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN[C@H](CO2)C)C)OC)C	InChI=1S/C21H34N4O4/c1-6-9-22-21(27)24-16-7-8-17-18(10-16)29-13-15(3)23-11-14(2)19(28-5)12-25(4)20(17)26/h7-8,10,14-15,19,23H,6,9,11-13H2,1-5H3,(H2,22,24,27)/t14-,15-,19-/m0/s1	C21H34N4O4	AQVJCVRFMZPTMV-DOXZYTNZSA-N	406.520		chebi:24995		lincs	LSM-27405;	;formula	C21H34N4O4
chebi:95209				(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-hydroxyoxolane-2,3-dione		KRGQEOSDQHTZMX-IGCYCDGOSA-N	InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-3,5,7-9H,1H2/t2-,3?,5+/m0/s1	C([C@@H]([C@@H]1C(C(=O)C(=O)O1)O)O)O	C6H8O6	176.124		chebi:37581		lincs	LSM-6502;	;formula	C6H8O6
chebi:108754				N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C31H49N5O6/c1-22-19-36(23(2)21-37)30(39)18-24-17-26(32-29(38)11-12-35-13-15-41-16-14-35)9-10-27(24)42-28(22)20-34(3)31(40)33-25-7-5-4-6-8-25/h9-10,17,22-23,25,28,37H,4-8,11-16,18-21H2,1-3H3,(H,32,38)(H,33,40)/t22-,23+,28+/m1/s1	VGGDTLLTAGJVNH-IWHLBADBSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	C31H49N5O6	587.752				lincs	LSM-20153;	;formula	C31H49N5O6
chebi:93097				N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-naphthalenesulfonamide		C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)NC3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O	449.369	InChI=1S/C19H13F6NO3S/c20-18(21,22)17(27,19(23,24)25)13-8-10-14(11-9-13)26-30(28,29)16-7-3-5-12-4-1-2-6-15(12)16/h1-11,26-27H	C19H13F6NO3S	CYYVGYOQNIKMRG-UHFFFAOYSA-N				lincs	LSM-3399;	;formula	C19H13F6NO3S
chebi:120064				N-(3,4-dimethylphenyl)-2-[[5-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]thio]acetamide		C24H26N6O2S2	InChI=1S/C24H26N6O2S2/c1-15-7-8-19(10-16(15)2)27-22(31)14-34-24-29-28-21(30(24)12-20-6-5-9-32-20)13-33-23-25-17(3)11-18(4)26-23/h5-11H,12-14H2,1-4H3,(H,27,31)	CC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(N2CC3=CC=CO3)CSC4=NC(=CC(=N4)C)C)C	HDTKRFUNEJLITR-UHFFFAOYSA-N	494.635		chebi:13248		lincs	LSM-31507;	;formula	C24H26N6O2S2
chebi:32660				asparaginate		2,4-diamino-4-oxobutanoate	131.11006	asp(-)	asparagine anion	InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1	DCXYFEDJOCDNAF-UHFFFAOYSA-M	NC(CC(N)=O)C([O-])=O	C4H7N2O3	asparaginate		chebi:33558		gmelin	327370;	;formula	C4H7N2O3
chebi:50400		chebi:11055	chebi:411	chebi:18764	chebi:35612		alpha-berbine		235.32362	[H][C@@]12Cc3ccccc3CN1CCc1ccccc21	BRLDZKPJJNASGG-KRWDZBQOSA-N	(S)-7,8,13,14-Tetrahydroprotoberberine	13aalpha-berbine	berbine	(S)-Tetrahydroprotoberberine	InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/t17-/m0/s1	(S)-5,8,13,13a-tetrahydro-6H-dibenzo[a,g]quinolizine	C17H17N		chebi:35611		cas	131-10-2;	;beilstein	1347085;	;kegg	C05204;	;formula	235.32362	C17H17N
chebi:94849				2-(4-methoxyphenyl)-4-(4-methoxyphenyl)imino-1-benzopyran-6-ol		COC1=CC=C(C=C1)C2=CC(=NC3=CC=C(C=C3)OC)C4=C(O2)C=CC(=C4)O	InChI=1S/C23H19NO4/c1-26-18-8-3-15(4-9-18)23-14-21(20-13-17(25)7-12-22(20)28-23)24-16-5-10-19(27-2)11-6-16/h3-14,25H,1-2H3	C23H19NO4	GZBUZCUHQUUESZ-UHFFFAOYSA-N	373.402		chebi:25698		lincs	LSM-6067;	;formula	C23H19NO4
chebi:32426				gondoate		(11Z)-eicosenoate	(Z)-eicos-11-enoate	InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/p-1/b10-9-	BITHHVVYSMSWAG-KTKRTIGZSA-M	309.50660	C20H37O2	CCCCCCCC\\C=C/CCCCCCCCCC([O-])=O	(11Z)-icos-11-enoate	11-(cis)-eiconsenoate		chebi:2580	chebi:78075	chebi:62937	chebi:57560		beilstein	4449786;	;reaxys	4449786;	;formula	C20H37O2
chebi:69945				(1R,3E,7E,11S,12S,14S)-14-Hydroxy-3,7,18-dolabellatriene		YUHFWLZIGAFAIH-VFIQHPSTSA-N	288.46750	InChI=1S/C20H32O/c1-14(2)17-13-19(21)20(5)12-11-16(4)8-6-7-15(3)9-10-18(17)20/h7,11,17-19,21H,1,6,8-10,12-13H2,2-5H3/b15-7+,16-11+/t17-,18+,19+,20-/m1/s1	[H][C@@]12CCC(C)=CCC\\C(C)=C\\C[C@@]1(C)[C@@H](O)C[C@@H]2C(C)=C	C20H32O				pmid	21190330;	;formula	C20H32O
chebi:47914		chebi:26251	chebi:13675	chebi:8396		S-prenyl-L-cysteine		2-Amino-3-prenylthiopropionic acid	prenisteinum	InChI=1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1	ULHWZNASVJIOEM-ZETCQYMHSA-N	CC(C)=CCSC[C@H](N)C(O)=O	3-((3-Methyl-2-butenyl)thio)-L-alanine	2-Amino-3-prenylmercaptopropionic acid	prenisteine	prenisteina	189.27500	S-Prenyl-L-cysteine	S-dimethylallyl-L-cysteine	S-(3-Methyl-2-butenyl-L-cysteine)	C8H15NO2S	S-(3-methylbut-2-en-1-yl)-L-cysteine		chebi:27532	chebi:60941	chebi:47913		cas	5287-46-7;	;kegg	C06751;	;reaxys	4307045;	;formula	C8H15NO2S
chebi:101629				(2R,3R,3aS,9bS)-7-[4-[dimethylamino(oxo)methyl]phenyl]-3-(hydroxymethyl)-6-oxo-N-(2-phenylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide		HHBAGBOVOCHPKM-VHCQPULKSA-N	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4)C(=O)NCCC5=CC=CC=C5)CO	InChI=1S/C29H32N4O4/c1-32(2)28(36)20-10-8-19(9-11-20)21-12-13-24-25-22(16-33(24)29(21)37)23(17-34)26(31-25)27(35)30-15-14-18-6-4-3-5-7-18/h3-13,22-23,25-26,31,34H,14-17H2,1-2H3,(H,30,35)/t22-,23-,25+,26-/m1/s1	C29H32N4O4	500.590				lincs	LSM-12992;	;formula	C29H32N4O4
chebi:78637				fatty alcohol 17:1		C17H34O	O[*]	254.4513	Fatty alcohol 17:1	heptadecen-1-ol		chebi:24026		formula	C17H34O
chebi:103986				6-bromo-5-hydroxy-1-methyl-2-[(pyridin-4-ylamino)methyl]-3-indolecarboxylic acid ethyl ester		CCOC(=O)C1=C(N(C2=CC(=C(C=C21)O)Br)C)CNC3=CC=NC=C3	KWEKHEFJSXTKGY-UHFFFAOYSA-N	C18H18BrN3O3	404.258	InChI=1S/C18H18BrN3O3/c1-3-25-18(24)17-12-8-16(23)13(19)9-14(12)22(2)15(17)10-21-11-4-6-20-7-5-11/h4-9,23H,3,10H2,1-2H3,(H,20,21)		chebi:46867		lincs	LSM-15341;	;formula	C18H18BrN3O3
chebi:66538				swertipunicoside		C33H26O17	(1S)-1,5-anhydro-1-(1,1',3',4,6',7',8-heptahydroxy-6-methoxy-9,9'-dioxo-9H,9'H-2,4'-bixanthen-2'-yl)-D-glucitol	1,5,8-trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydroxy-9'-oxo-4'-xanthyl)xanthone-2'-C-beta-D-glucopyranoside	694.54930	GNMLPEJAIRBAAO-FLJAPRSHSA-N	COc1cc(O)c2c(c1)oc1c(O)cc(c(O)c1c2=O)-c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2c1oc1cc(O)c(O)cc1c2=O	InChI=1S/C33H26O17/c1-47-8-2-13(37)19-16(3-8)49-31-14(38)5-10(24(40)20(31)27(19)43)18-26(42)22(33-30(46)29(45)25(41)17(7-34)50-33)28(44)21-23(39)9-4-11(35)12(36)6-15(9)48-32(18)21/h2-6,17,25,29-30,33-38,40-42,44-46H,7H2,1H3/t17-,25-,29+,30-,33+/m1/s1		chebi:51149	chebi:35618		cas	137570-21-9;	;reaxys	5372848;	;formula	C33H26O17;	;cba	605836
chebi:100481				LSM-11855		APWUXYFXBMGRIO-HNMNOHOESA-N	545.627	C31H35N3O6	InChI=1S/C31H35N3O6/c1-20-15-34(21(2)17-35)30(36)26-11-7-6-10-25(26)24-9-5-4-8-22(24)18-38-29(20)16-33(3)31(37)32-23-12-13-27-28(14-23)40-19-39-27/h4-14,20-21,29,35H,15-19H2,1-3H3,(H,32,37)/t20-,21+,29-/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO				lincs	LSM-11855;	;formula	C31H35N3O6
chebi:86810				lignin cw compound-288		372.193673996	C22H28O5	InChI=1S/C22H28O5/c1-6-8-16-10-11-18(19(12-16)24-4)27-21-14-17(9-7-2)13-20(25-5)22(21)26-15(3)23/h10-14H,6-9H2,1-5H3	CCCC=1C=CC(=C(C1)OC)OC2=CC(CCC)=CC(=C2OC(C)=O)OC	XPLPIICHCYAVDM-UHFFFAOYSA-N				formula	C22H28O5
chebi:29484				(S)-4,5-dihydroxypentane-2,3-dione		C5H8O4	(4S)-4,5-dihydroxypentane-2,3-dione	CC(=O)C(=O)[C@@H](O)CO	132.11460	(S)-4,5-dihydroxypentane-2,3-dione	UYTRITJAZOPLCZ-BYPYZUCNSA-N	InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1		chebi:51869		kegg	C11838;	;formula	C5H8O4
chebi:113833				4-[[[(2R,3R)-9-[[(4-fluoroanilino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C32H37FN4O6/c1-20-16-37(21(2)19-38)30(39)15-24-14-27(35-32(42)34-26-10-8-25(33)9-11-26)12-13-28(24)43-29(20)18-36(3)17-22-4-6-23(7-5-22)31(40)41/h4-14,20-21,29,38H,15-19H2,1-3H3,(H,40,41)(H2,34,35,42)/t20-,21+,29+/m1/s1	C32H37FN4O6	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	592.659	KTBFUFCVUDUHMK-CGQTXMLISA-N				lincs	LSM-25265;	;formula	C32H37FN4O6
chebi:122497				N-[2-[(2R,5R,6S)-5-[[cyclohexyl(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-fluorobenzamide		406.492	UXWKWPDPCRHNPI-VAMGGRTRSA-N	C22H31FN2O4	C1CCC(CC1)C(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)C3=CC=C(C=C3)F	InChI=1S/C22H31FN2O4/c23-17-8-6-16(7-9-17)21(27)24-13-12-18-10-11-19(20(14-26)29-18)25-22(28)15-4-2-1-3-5-15/h6-9,15,18-20,26H,1-5,10-14H2,(H,24,27)(H,25,28)/t18-,19-,20-/m1/s1				lincs	LSM-33940;	;formula	C22H31FN2O4
chebi:131765				(S)-sulfamazone		(S)-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl){4-[(6-methoxypyridazin-3-yl)sulfamoyl]anilino}methanesulfonic acid	C23H24N6O7S2	InChI=1S/C23H24N6O7S2/c1-15-21(23(30)29(28(15)2)17-7-5-4-6-8-17)22(38(33,34)35)24-16-9-11-18(12-10-16)37(31,32)27-19-13-14-20(36-3)26-25-19/h4-14,22,24H,1-3H3,(H,25,27)(H,33,34,35)/t22-/m0/s1	BGLHAKAJGYLSOX-QFIPXVFZSA-N	C=1(C=CC(=CC1)N[C@@H](S(O)(=O)=O)C=2C(N(N(C2C)C)C=3C=CC=CC3)=O)S(NC=4C=CC(=NN4)OC)(=O)=O	560.606		chebi:131763		formula	C23H24N6O7S2
chebi:32115				salvianin		O[C@@H]1[C@@H](COC(=O)\\C=C\\c2ccc(O)c(O)c2)O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)CC(O)=O)[C@@H](OC(=O)CC(O)=O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1O	Salvianin	PJBHNEIXNNZROX-QBMVVDGVSA-O	929.76050	InChI=1S/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)35(55)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1	3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-yl 3,6-bis-O-(carboxyacetyl)-beta-D-glucopyranoside	C42H41O24	pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-(4-O,6-O-dimalonyl-beta-D-glucoside)				beilstein	4647313;	;kegg	C12647;	;knapsack	C00006778;	;formula	C42H41O24
chebi:80051				Triostin A		GULVULFEAVZHHC-IITWSDOJSA-N	CC(C)[C@@H]1N(C)C(=O)[C@@H]2CSSC[C@H](N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC1=O)NC(=O)c1cnc3ccccc3n1)C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c1cnc3ccccc3n1)C(=O)N[C@@H](C)C(=O)N2C	C50H62N12O12S2	InChI=1S/C50H62N12O12S2/c1-25(2)39-49(71)73-21-35(57-41(63)33-19-51-29-15-11-13-17-31(29)55-33)43(65)53-28(6)46(68)60(8)38-24-76-75-23-37(47(69)61(39)9)59(7)45(67)27(5)54-44(66)36(22-74-50(72)40(26(3)4)62(10)48(38)70)58-42(64)34-20-52-30-16-12-14-18-32(30)56-34/h11-20,25-28,35-40H,21-24H2,1-10H3,(H,53,65)(H,54,66)(H,57,63)(H,58,64)/t27-,28-,35+,36+,37-,38-,39-,40-/m0/s1	1087.23000		chebi:35213		cas	13758-27-5;	;kegg	C15721;	;knapsack	C00018695;	;formula	C50H62N12O12S2
chebi:120052				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide		InChI=1S/C20H19N3O5/c1-25-15-5-2-13(3-6-15)20-22-19(28-23-20)9-8-18(24)21-14-4-7-16-17(12-14)27-11-10-26-16/h2-7,12H,8-11H2,1H3,(H,21,24)	OOGRKBDFVXQLBW-UHFFFAOYSA-N	COC1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)NC3=CC4=C(C=C3)OCCO4	381.383	C20H19N3O5				lincs	LSM-31495;	;formula	C20H19N3O5
chebi:88235				alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(1-)		1180.484	C59H107N2O21	O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O	GM3 (d18:1/C18:0)(1-)	alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-(octadecanoyl)-sphing-4-enine	alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-(octadecanoyl)sphingosine(1-)	(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl -5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	InChI=1S/C59H108N2O21/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(69)61-40(41(66)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-77-56-51(73)50(72)53(45(37-64)79-56)80-57-52(74)55(49(71)44(36-63)78-57)82-59(58(75)76)34-42(67)47(60-39(3)65)54(81-59)48(70)43(68)35-62/h30,32,40-45,47-57,62-64,66-68,70-74H,4-29,31,33-38H2,1-3H3,(H,60,65)(H,61,69)(H,75,76)/p-1/b32-30+/t40-,41+,42-,43+,44+,45+,47+,48+,49-,50+,51+,52+,53+,54+,55-,56+,57-,59-/m0/s1	UIKPUUZBQYTDRX-YRRBDHRDSA-M		chebi:79210	chebi:79346		pmid	12530538;	;formula	C59H107N2O21
chebi:105758				3,4-dimethoxy-N-[[4-(1-pyrrolidinyl)anilino]-sulfanylidenemethyl]benzamide		385.482	InChI=1S/C20H23N3O3S/c1-25-17-10-5-14(13-18(17)26-2)19(24)22-20(27)21-15-6-8-16(9-7-15)23-11-3-4-12-23/h5-10,13H,3-4,11-12H2,1-2H3,(H2,21,22,24,27)	CTTNARFRMBYYMU-UHFFFAOYSA-N	C20H23N3O3S	COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)N3CCCC3)OC				lincs	LSM-17120;	;formula	C20H23N3O3S
chebi:103879				1-[3-(4-nitrophenyl)-5,6-dihydroimidazo[2,1-b]thiazol-7-ium-7-yl]ethanone		C13H12N3O3S	CC(=O)[N+]1=C2N(CC1)C(=CS2)C3=CC=C(C=C3)[N+](=O)[O-]	290.319	InChI=1S/C13H12N3O3S/c1-9(17)14-6-7-15-12(8-20-13(14)15)10-2-4-11(5-3-10)16(18)19/h2-5,8H,6-7H2,1H3/q+1	ICMZPORYJMYECY-UHFFFAOYSA-N				lincs	LSM-15232;	;formula	C13H12N3O3S
chebi:95205				(18S,19R,21S,35S)-3-[[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-19,25,27,29,32,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,14,16-hexaene-38-carboxylic acid		926.097	InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/t27-,28?,29-,30+,31?,32?,33?,34?,35?,36?,37?,38?,40?,41-,42+,43+,44-,46?,47+/m0/s1	C[C@H]1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(C[C@](O2)(CC(C(CCC(CC(CC(CC(=O)O[C@H](C([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O	VQOXZBDYSJBXMA-RYVWDIBKSA-N	C47H75NO17				lincs	LSM-6496;	;formula	C47H75NO17
chebi:80056				Zwittermicin A		C13H28N6O8	InChI=1S/C13H28N6O8/c14-4(3-20)6(21)1-7(22)8(15)9(23)10(24)12(26)19-5(11(16)25)2-18-13(17)27/h4-10,20-24H,1-3,14-15H2,(H2,16,25)(H,19,26)(H3,17,18,27)/t4-,5+,6+,7+,8+,9+,10-/m1/s1	FYIPKJHNWFVEIR-FXQWNPMTSA-N	N[C@H](CO)[C@@H](O)C[C@H](O)[C@H](N)[C@H](O)[C@@H](O)C(=O)N[C@@H](CNC(N)=O)C(N)=O	396.39680		chebi:16670		cas	155547-95-8;	;kegg	C15726;	;formula	C13H28N6O8
chebi:50415		chebi:34297	chebi:32545		2-methylpyridine		2-picoline	Cc1ccccn1	C6H7N	o-methylpyridine	InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3	BSKHPKMHTQYZBB-UHFFFAOYSA-N	2-methylpyridine	o-picoline	2-Methylpyridine	2-Mepy	93.12650	alpha-picoline		chebi:50414		wikipedia	2-methylpyridine;	;beilstein	104581;	;kegg	C14447;	;gmelin	2639;	;formula	C6H7N	93.12650;	;cas	109-06-8;	;reaxys	104581;	;pmid	23290448	21359348
chebi:70208				Tunicyclin C		C34H48N8O9	WKYUAYAMTGFDMV-VAFKGHBQSA-N	712.79310	CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC1=O)[C@@H](C)O	InChI=1S/C34H48N8O9/c1-17(2)12-23-30(47)37-18(3)29(46)36-15-27(45)41-28(19(4)44)34(51)42-11-7-10-26(42)33(50)40-25(16-43)32(49)39-24(31(48)38-23)13-20-14-35-22-9-6-5-8-21(20)22/h5-6,8-9,14,17-19,23-26,28,35,43-44H,7,10-13,15-16H2,1-4H3,(H,36,46)(H,37,47)(H,38,48)(H,39,49)(H,40,50)(H,41,45)/t18-,19+,23-,24-,25-,26-,28-/m0/s1	cyclo-(L-Pro-L-Ser-L-Trp-L-Leu-L-Ala-Gly-L-Thr)		chebi:23449		pmid	21070025;	;formula	C34H48N8O9
chebi:98639				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	XHFXJTPXFPIUNX-FMWRLIIDSA-N	573.059	InChI=1S/C28H29ClN2O7S/c1-36-20-3-2-4-22(12-20)39(34,35)31-19-9-10-25-23(11-19)24-13-21(37-26(16-32)28(24)38-25)14-27(33)30-15-17-5-7-18(29)8-6-17/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24+,26-,28-/m0/s1	C28H29ClN2O7S		chebi:35358		lincs	LSM-10018;	;formula	C28H29ClN2O7S
chebi:120776				7-(diethylamino)-1-benzopyran-2-one		QXAMGWKESXGGNV-UHFFFAOYSA-N	InChI=1S/C13H15NO2/c1-3-14(4-2)11-7-5-10-6-8-13(15)16-12(10)9-11/h5-9H,3-4H2,1-2H3	C13H15NO2	217.264	CCN(CC)C1=CC2=C(C=C1)C=CC(=O)O2				lincs	LSM-32218;	;formula	C13H15NO2
chebi:122013				2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]thio]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide		403.841	C18H14ClN3O4S	InChI=1S/C18H14ClN3O4S/c19-13-4-2-1-3-12(13)17-21-22-18(26-17)27-10-16(23)20-11-5-6-14-15(9-11)25-8-7-24-14/h1-6,9H,7-8,10H2,(H,20,23)	C1COC2=C(O1)C=CC(=C2)NC(=O)CSC3=NN=C(O3)C4=CC=CC=C4Cl	BCUSNMPAUSJINK-UHFFFAOYSA-N				lincs	LSM-33456;	;formula	C18H14ClN3O4S
chebi:100126				2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		410.507	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)N(C)C	C24H30N2O4	LSNSUZUVRXFZLV-HYJVDKBFSA-N	InChI=1S/C24H30N2O4/c1-15(16-7-5-4-6-8-16)25-23(28)13-18-12-20-19-11-17(26(2)3)9-10-21(19)30-24(20)22(14-27)29-18/h4-11,15,18,20,22,24,27H,12-14H2,1-3H3,(H,25,28)/t15-,18+,20-,22+,24+/m0/s1				lincs	LSM-11505;	;formula	C24H30N2O4
chebi:37709		chebi:33939	chebi:33932		idose		idose	ido-hexose	Ido	C6H12O6		chebi:33917		wikipedia	Idose;	;formula	C6H12O6
chebi:50316				bromonium		IWNNBBVLEFUBNE-UHFFFAOYSA-N	bromonium	[BrH2](+)	bromanium	[H][Br+][H]	81.91988	BrH2	H2Br(+)	InChI=1S/BrH2/h1H2/q+1				gmelin	719134;	;formula	BrH2
chebi:117858				N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		561.735	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C	C29H43N3O6S	DKJIIKWCTXJSNY-JTNFPWQOSA-N	InChI=1S/C29H43N3O6S/c1-21-18-32(22(2)20-33)29(34)26-17-24(30-39(35,36)25-12-7-6-8-13-25)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-31(4)5/h6-8,12-15,17,21-23,28,30,33H,9-11,16,18-20H2,1-5H3/t21-,22+,23-,28-/m1/s1		chebi:24995		lincs	LSM-29307;	;formula	C29H43N3O6S
chebi:90311				beta-aminoorcein		484.501	C=12C=C(C(=C(C1N=C3C(O2)=CC(C(=C3C)C4=C(C=C(C=C4O)O)C)=O)C)C=5C(=CC(=CC5C)O)O)N	InChI=1S/C28H24N2O6/c1-11-5-15(31)7-18(33)23(11)25-13(3)27-21(9-17(25)29)36-22-10-20(35)26(14(4)28(22)30-27)24-12(2)6-16(32)8-19(24)34/h5-10,31-34H,29H2,1-4H3	C28H24N2O6	IMYQEAUQRXPUJS-UHFFFAOYSA-N	cis-7-amino-2,8-bis(2,4-dihydroxy-6-methylphenyl)-1,9-dimethyl-3H-phenoxazin-3-one		chebi:3992		cas	18193-30-1;	;reaxys	101346;	;formula	C28H24N2O6
chebi:100704				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(4-phenoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid		C1C[C@H]2[C@@H](COC[C@@H](CN2S(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@H]1CC(=O)O	C23H27NO8S	477.529	InChI=1S/C23H27NO8S/c25-16-13-24(21-11-8-19(12-23(26)27)32-22(21)15-30-14-16)33(28,29)20-9-6-18(7-10-20)31-17-4-2-1-3-5-17/h1-7,9-10,16,19,21-22,25H,8,11-15H2,(H,26,27)/t16-,19-,21+,22-/m1/s1	WUYMKGAOXGWOLL-ZKMOHVOUSA-N		chebi:35618		lincs	LSM-12078;	;formula	C23H27NO8S
chebi:132377				benzo[c]phenanthren-1-ol		1-hydroxybenzo[c]phenanthrene	XTPJJWPXQDJTPH-UHFFFAOYSA-N	InChI=1S/C18H12O/c19-16-7-3-5-13-10-11-14-9-8-12-4-1-2-6-15(12)17(14)18(13)16/h1-11,19H	244.288	benzo[c]phenanthren-1-ol	C12=C3C(=CC=C1C=CC4=C2C(=CC=C4)O)C=CC=C3	1-benzo[c]phenanthrenol	C18H12O				pmid	17555855;	;formula	C18H12O;	;reaxys	2560466
chebi:96947				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3)[C@@H](C)CO	C23H35N5O3	429.557	AYVSZOBZIZEFEA-IPJJNNNSSA-N	InChI=1S/C23H35N5O3/c1-18-13-27(19(2)16-29)23(30)10-7-11-28-21(12-24-25-28)17-31-22(18)15-26(3)14-20-8-5-4-6-9-20/h4-6,8-9,12,18-19,22,29H,7,10-11,13-17H2,1-3H3/t18-,19-,22-/m0/s1		chebi:24995		lincs	LSM-8326;	;formula	C23H35N5O3
chebi:48212				kinamycin A		JIYPIUWXCOFASH-OLKYXYMISA-N	CC(=O)O[C@@H]1[C@@H](O)c2c([C@@H](OC(C)=O)[C@@]1(C)OC(C)=O)c(=[N+]=[N-])c1c2c(=O)c2cccc(O)c2c1=O	C24H20N2O10	496.42300	(1R,2R,3R,4S)-11-diazo-4,9-dihydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluorene-1,2,3-triyl triacetate	InChI=1S/C24H20N2O10/c1-8(27)34-22-17-15(21(33)23(35-9(2)28)24(22,4)36-10(3)29)14-16(18(17)26-25)20(32)13-11(19(14)31)6-5-7-12(13)30/h5-7,21-23,30,33H,1-4H3/t21-,22+,23+,24+/m0/s1				beilstein	505520;	;cas	35303-12-9;	;formula	C24H20N2O10
chebi:68675				dTDP-4-acetamido-4,6-dideoxy-alpha-D-glucose(2-)		InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-2/t8-,10+,11-,12-,13-,14+,15-,17-/m1/s1	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O	dTDP-4-acetamido-4,6-dideoxy-alpha-D-glucose	587.36560	YHXQWYBLXUELDA-XGEGERJZSA-L	thymidine 5'-[3-(4-acetamido-4,6-dideoxy-alpha-D-glucopyranosyl) diphosphate]	C18H27N3O15P2		chebi:61383		pmid	17905981;	;formula	C18H27N3O15P2
chebi:131184				2-aminoethoxydiphenylborane		2-aminoethyl diphenylborinate	InChI=1S/C14H16BNO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12,16H2	C14H16BNO	2-APB	225.094	B-(2-Aminoethoxy)diphenylborane	B(OCCN)(C1=CC=CC=C1)C2=CC=CC=C2	2-Aminoethyl diphenylborinate	BLZVCIGGICSWIG-UHFFFAOYSA-N	o-(2-Aminoethyl)diphenylborinic acid				wikipedia	2-Aminoethoxydiphenyl_borate;	;kegg	C20698;	;formula	C14H16BNO;	;cas	524-95-8;	;pmid	26615493	26900082	26763850	26725171	26876731	26471419	26879043	26679996;	;reaxys	2942273
chebi:64376				emericellamide D		595.77110	PDUHYURFVOZOSG-DAESNONBSA-N	InChI=1S/C30H53N5O7/c1-9-10-11-12-13-19(6)23-15-24(36)31-16-25(37)35-26(18(4)5)29(40)34-22(14-17(2)3)28(39)32-20(7)27(38)33-21(8)30(41)42-23/h17-23,26H,9-16H2,1-8H3,(H,31,36)(H,32,39)(H,33,38)(H,34,40)(H,35,37)/t19-,20-,21-,22-,23-,26-/m0/s1	CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O1	(3S,6S,9S,12S,19S)-3,6-dimethyl-9-(2-methylpropyl)-19-[(2S)-octan-2-yl]-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone	C30H53N5O7		chebi:64372		pmid	18559263;	;formula	C30H53N5O7
chebi:69447				diplotrin A		374.34140	SLQULBLJRHRPIS-UHFFFAOYSA-N	COc1cc(O)c(cc1O)-c1oc2c(OC)c(OC)ccc2c(=O)c1OC	2-(2,5-dihydroxy-4-methoxyphenyl)-3,7,8-trimethoxy-4H-chromen-4-one	C19H18O8	InChI=1S/C19H18O8/c1-23-13-6-5-9-15(22)19(26-4)17(27-16(9)18(13)25-3)10-7-12(21)14(24-2)8-11(10)20/h5-8,20-21H,1-4H3	2',5'-dihydroxy-3,7,8,4'-tetramethoxyflavone		chebi:76875		pmid	21875046;	;formula	C19H18O8;	;reaxys	21878432
chebi:104965				1-(4-chlorophenyl)-3-(2-phenylethyl)thiourea		C1=CC=C(C=C1)CCNC(=S)NC2=CC=C(C=C2)Cl	KSLZSPRUTHUAOA-UHFFFAOYSA-N	290.813	InChI=1S/C15H15ClN2S/c16-13-6-8-14(9-7-13)18-15(19)17-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,17,18,19)	C15H15ClN2S				lincs	LSM-16328;	;formula	C15H15ClN2S
chebi:131449		chebi:90245		cyanidin 3-O-(6-O-acetyl-beta-D-glucoside)		InChI=1S/C23H22O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7,18-21,23,29-31H,8H2,1H3,(H3-,25,26,27,28)/p+1/t18-,19-,20+,21-,23-/m1/s1	Cyanidin 3-(6''-acetylglucoside)	HBXXDBKJLPLXPR-ZFVIQDPVSA-O	491.422	OC=1C=C(O)C=C2C1C=C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(C)=O)O)O)O)C(=[O+]2)C4=CC=C(O)C(=C4)O	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyran-1-ium-3-yl 6-O-acetyl-beta-D-glucopyranoside	cyanidin 3-O-(6''-acetylglucoside)	C23H23O12		chebi:47622	chebi:22798		formula	C23H23O12	491.422;	;lipid_maps_instance	LMPK12010132;	;cas	133080-31-6;	;pmid	23759170	20826702;	;knapsack	C00006793;	;reaxys	9601842
chebi:65954		chebi:67295		gedunin		(4aR,6R,6aS,6bR,7aS,10R,10aS,12aR,12bR)-10-(3-furyl)-4,4,6a,10a,12b-pentamethyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tetradecahydrooxireno[c]phenanthro[1,2-d]pyran-6-yl acetate	gedunine	Oxireno(c)phenanthro(1,2-d)pyran-3,8(3aH,4bH)-dione, 5-(acetyloxy)-1-(3-furanyl)-1,5,6,6a,7,10a,10b,11,12,12a-decahydro-4b,7,7,10a,12a-pentamethyl-,(1S,3aS,4aR,4bS,5R,6aR,10aR,10bR,12aS)-	C28H34O7	InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17-,18+,20-,21+,22-,25-,26+,27+,28-/m1/s1	[H][C@@]12C[C@@H](OC(C)=O)[C@]3(C)[C@]([H])(CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c3ccoc3)[C@@]1(C)C=CC(=O)C2(C)C	(-)-gedunin	D-homo-24-nor-17-oxachola-1,20,22-triene-3,16-dione, 7-(acetyloxy)-14,15:21,23-diepoxy-4,4,8-trimethyl-(5alpha,7alpha,13alpha,14beta,15beta,17aalpha)-	482.56540	NSC 113497	YJXDGWUNRYLINJ-BHAPSIHVSA-N		chebi:32955	chebi:25000	chebi:47622	chebi:51689		cas	2753-30-2;	;agr	IND43669361;	;pmid	18816111	16989525	21787243	19955938	19962286	16134059	22709475	21381696	16154614	17450509	21523424	10820113	23355466	9134742	19551731	10661881;	;formula	C28H34O7	482.56540;	;reaxys	1444894
chebi:83583				1,1',2-trilinoleoyl-2'-palmitoyl cardiolipin(2-)		(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-hydroxypropane-1,3-diyl (2R)-2-(hexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl bis(phosphate)	CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/16:0)(2-)	1423.89530	1'-[1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-3'-[1-(9Z,12Z-octadecadienoyl)-2-hexadecanoyl-sn-glycero-3-phospho]-glycerol	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	C79H140O17P2	InChI=1S/C79H142O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h21-23,25-27,33-38,73-75,80H,5-20,24,28-32,39-72H2,1-4H3,(H,85,86)(H,87,88)/p-2/b25-21-,26-22-,27-23-,36-33-,37-34-,38-35-/t73?,74-,75-/m1/s1	PPNASYWUDWBRIL-CPPVQQPJSA-L	1,1',2-trilinoleoyl-2'-palmitoyl CL(2-)	1'-[1,2-dilinoleoyl-sn-glycero-3-phospho]-3'-[1-linoleoyl-2-palmitoyl-sn-glycero-3-phospho]-glycerol(2-)		chebi:72892		formula	C79H140O17P2
chebi:10534				dXDP		O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)n1cnc2c1[nH]c(=O)[nH]c2=O	InChI=1S/C10H14N4O11P2/c15-4-1-6(14-3-11-7-8(14)12-10(17)13-9(7)16)24-5(4)2-23-27(21,22)25-26(18,19)20/h3-6,15H,1-2H2,(H,21,22)(H2,18,19,20)(H2,12,13,16,17)/t4-,5+,6+/m0/s1	dXDP	428.186	C10H14N4O11P2	ALCPNMZQIUFCEL-KVQBGUIXSA-N		chebi:26396		kegg	C01347;	;formula	C10H14N4O11P2
chebi:123902				N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide		C30H44FN3O6S	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F	InChI=1S/C30H44FN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22-,23+,29-/m1/s1	593.752	MEJMTXOOFVGIJM-LDIMMVFUSA-N		chebi:24995		lincs	LSM-35344;	;formula	C30H44FN3O6S
chebi:48858				dimethyl sulfite		dimethyl sulfite	C2H6O3S	110.13324	dimethyl ester of sulfurous acid	(CH3O)2SO	COS(=O)OC	methyl sulfite	dimethyl sulphite	InChI=1S/C2H6O3S/c1-4-6(3)5-2/h1-2H3	BDUPRNVPXOHWIL-UHFFFAOYSA-N	sulphurous acid dimethyl ester	Dimethylsulfit	sulfurous acid, dimethyl ester	dimethoxy sulfoxide				beilstein	1700256;	;cas	616-42-2;	;gmelin	239843;	;formula	C2H6O3S
chebi:106534				1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		462.583	RPMIXOPEMBQBTD-CSODHUTKSA-N	CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)OC[C@H]1C)C)OC)C	InChI=1S/C24H38N4O5/c1-8-22(29)28-12-16(4)21(32-7)13-27(6)23(30)19-11-18(26-24(31)25-15(2)3)9-10-20(19)33-14-17(28)5/h9-11,15-17,21H,8,12-14H2,1-7H3,(H2,25,26,31)/t16-,17+,21+/m0/s1	C24H38N4O5		chebi:24995		lincs	LSM-17892;	;formula	C24H38N4O5
chebi:65112				butirosin A		Ambutyrosin A	(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxy-3-(beta-D-xylofuranosyloxy)cyclohexyl]-2-hydroxybutanamide	XEQLFNPSYWZPOW-SVRMBHBBSA-N	555.57650	Butyrosin A	C21H41N5O12	InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/t6-,7+,8-,9+,10+,11+,12-,13+,14-,15+,16+,17+,18+,20+,21-/m0/s1	NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]1O				cas	34291-02-6;	;pdbechem	B31;	;kegg	C17585;	;reaxys	1696155;	;formula	C21H41N5O12
chebi:92723				2-[[(4-tert-butylphenyl)-oxomethyl]amino]-4-chloro-5-fluorobenzoic acid		C18H17ClFNO3	CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2C(=O)O)F)Cl	349.784	JFGVNOBSICTXJA-UHFFFAOYSA-N	InChI=1S/C18H17ClFNO3/c1-18(2,3)11-6-4-10(5-7-11)16(22)21-15-9-13(19)14(20)8-12(15)17(23)24/h4-9H,1-3H3,(H,21,22)(H,23,24)		chebi:22702		lincs	LSM-2910;	;formula	C18H17ClFNO3
chebi:93179				N-diaminophosphoryl-4-fluorobenzamide		C1=CC(=CC=C1C(=O)NP(=O)(N)N)F	QWZFVMCWPLMLTL-UHFFFAOYSA-N	217.138	C7H9FN3O2P	InChI=1S/C7H9FN3O2P/c8-6-3-1-5(2-4-6)7(12)11-14(9,10)13/h1-4H,(H5,9,10,11,12,13)				lincs	LSM-3502;	;formula	C7H9FN3O2P
chebi:131352				2-deoxyhexopyranose		2-deoxyhexopyranose		chebi:23628		formula	
chebi:129117				[(3aS,4S,9bS)-8-[2-(3-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone		404.478	InChI=1S/C25H25FN2O2/c26-19-6-1-3-16(13-19)7-8-17-9-10-22-21(14-17)24-20(23(15-29)27-22)11-12-28(24)25(30)18-4-2-5-18/h1,3,6,9-10,13-14,18,20,23-24,27,29H,2,4-5,11-12,15H2/t20-,23+,24-/m0/s1	C25H25FN2O2	KGLZMHKBWIWKBY-ZTCOLXNVSA-N	C1CC(C1)C(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C#CC5=CC(=CC=C5)F)N[C@@H]3CO				lincs	LSM-40668;	;formula	C25H25FN2O2
chebi:81443				Istamycin B1		InChI=1S/C18H35N5O6/c1-21-7-10-4-5-11(19)18(28-10)29-17-12(20)6-13(27-3)15(16(17)26)23(2)14(25)8-22-9-24/h9-13,15-18,21,26H,4-8,19-20H2,1-3H3,(H,22,24)/t10-,11+,12+,13-,15+,16+,17+,18+/m0/s1	CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@H](N)C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC=O)O1	IHPJPQIRNONWGH-WLWVOYFZSA-N	417.50040	C18H35N5O6		chebi:24079		kegg	C17992;	;formula	C18H35N5O6
chebi:82988				beta-D-glucosyl-(1<->1')-N-acylicosasphingosine		beta-D-glucosyl-(1<->1')-N-acylicosasphing-4-enine	beta-D-glucosyl-(1<->1')-N-acyleicosasphing-4-enine	beta-D-glucosyl-(1<->1')-N-acyleicosasphingosine	CCCCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	C27H50NO8R	N-acyl-beta-D-glucosyl-(1<->1')-eicosasphing-4-enine		chebi:83264		pmid	12190865;	;formula	C27H50NO8R
chebi:58744				3-(3,4-dihydroxyphenyl)propanoate		InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)/p-1	3-(3,4-dihydroxyphenyl)propanoate	C9H9O4	Oc1ccc(CCC([O-])=O)cc1O	DZAUWHJDUNRCTF-UHFFFAOYSA-M	181.16540		chebi:35757		formula	C9H9O4
chebi:20833		chebi:80500		9-ribosyl-cis-zeatin		C15H21N5O5	cis-ribosylzeatin	cis-zeatin riboside	InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2-/t9-,11-,12-,15-/m1/s1	N-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]adenosine	9-beta-D-ribofuranosyl-cis-zeatin	GOSWTRUMMSCNCW-BAJUWZQUSA-N	351.35770	C\\C(CO)=C\\CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O		chebi:20838		kegg	C16449;	;formula	C15H21N5O5;	;agr	IND82043546	IND79007669;	;reaxys	6896211;	;metacyc	CPD-4442;	;knapsack	C00000095;	;pmid	16660533	8288272	7358157
chebi:94632				N-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-3-pyridinecarboxamide		CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CN=CC=C3	C17H16N4O2	InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22)	308.335	BRZANEXCSZCZCI-UHFFFAOYSA-N				lincs	LSM-5583;	;formula	C17H16N4O2
chebi:84797				1-hexadecanoyl-2-(4E,7E,10E,13E,16E,19E-docosahexaenoyl)-sn-glycero-3-phosphocholine		806.10310	(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(hexadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8+,16-14+,21-20+,24-23+,29-27+,35-33+/t44-/m1/s1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\\C=C\\C\\C=C\\C\\C=C\\C\\C=C\\C\\C=C\\C\\C=C\\CC	IESVDEZGAHUQJU-PYFUMDFMSA-N	PC(16:0/22:6(4E,7E,10E,13E,16E,19E))	PC(16:0/22:6)	C46H80NO8P		chebi:64519		formula	C46H80NO8P;	;lipid_maps_instance	LMGP01010650
chebi:123162				N-(3,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxyiminomethyl]-3-(dimethylamino)-2-propenamide		CN(C)C=C(C=NOCC1=C(C=C(C=C1)Cl)Cl)C(=O)NC2=CC(=C(C=C2)Cl)Cl	InChI=1S/C19H17Cl4N3O2/c1-26(2)10-13(19(27)25-15-5-6-16(21)18(23)8-15)9-24-28-11-12-3-4-14(20)7-17(12)22/h3-10H,11H2,1-2H3,(H,25,27)	FXJMTWDBKRIUPT-UHFFFAOYSA-N	461.170	C19H17Cl4N3O2		chebi:13248		lincs	LSM-34604;	;formula	C19H17Cl4N3O2
chebi:88634				PI(18:2(9Z,12Z)/18:1(11Z))		FGYIQWPIAQUVIU-AWZRONAASA-N	Phosphatidylinositol(18:2n6/18:1n7)	1-Linoleoyl-2-vaccenoyl-sn-glycero-3-phosphoinositol	PI(18:2/18:1)	PIno(36:3)	PIno(18:2/18:1)	Phosphatidylinositol(18:2w6/18:1w7)	C45H81O13P	PIno(18:2n6/18:1n7)	Phosphatidylinositol(36:3)	InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,37,40-45,48-52H,3-10,12,15,18,20-36H2,1-2H3,(H,53,54)/b13-11-,16-14-,19-17-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])(O)=O	Phosphatidylinositol(18:2/18:1)	PI(18:2n6/18:1n7)	[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	861.092	PIno(18:2w6/18:1w7)	1-(9Z,12Z-Octadecadienoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PI(18:2w6/18:1w7)	PI(36:3)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09848;	;metacyc	Phosphatidylinositols;	;formula	C45H81O13P;	;pmid	20671299
chebi:9607				Tiron		Tiron	314.203	C6H4O8S2.2Na	ISWQCIVKKSOKNN-UHFFFAOYSA-L	[Na+].[Na+].Oc1cc(cc(c1O)S([O-])(=O)=O)S([O-])(=O)=O	InChI=1S/C6H6O8S2.2Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2				cas	149-45-1;	;kegg	C11159;	;formula	C6H4O8S2.2Na
chebi:103504				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		610.785	InChI=1S/C34H50N4O6/c1-23(2)35-34(42)37(6)21-31-24(3)20-38(25(4)22-39)33(41)29-19-28(36-32(40)18-27-13-8-7-9-14-27)15-16-30(29)44-26(5)12-10-11-17-43-31/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H,35,42)(H,36,40)/t24-,25-,26-,31+/m0/s1	JEEWDARUSPNTGW-WJQRCLFPSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	C34H50N4O6		chebi:24995		lincs	LSM-14848;	;formula	C34H50N4O6
chebi:76434				(2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA(4-)		2trans,17cis,20cis,23cis,26cis-dotriacontapentaenoyl-CoA(4-)	(2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-coenzyme A(4-)	1216.25700	InChI=1S/C53H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h8-9,11-12,14-15,17-18,32-33,40-42,46-48,52,63-64H,4-7,10,13,16,19-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-4/b9-8-,12-11-,15-14-,18-17-,33-32+/t42-,46-,47-,48+,52-/m1/s1	(2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA	JUNGIIYCLWKIRQ-DDUAQYCJSA-J	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C53H84N7O17P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,17Z,20Z,23Z,26Z)-dotriaconta-2,17,20,23,26-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}		chebi:58856		formula	C53H84N7O17P3S
chebi:50194				pefloxacin mesylate		Pefloxacin methanesulfonate	Perti	pefloxacin mesilate	InChI=1S/C17H20FN3O3.CH4O3S/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21;1-5(2,3)4/h8-10H,3-7H2,1-2H3,(H,23,24);1H3,(H,2,3,4)	C18H24FN3SO6	1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid methanesulfonate	HQQSBEDKMRHYME-UHFFFAOYSA-N	C17H20FN3O3.CH4SO3	429.46418	[H+].CS([O-])(=O)=O.CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1				cas	70458-95-6;	;drugbank	DB00487;	;kegg	D02307;	;beilstein	4092574;	;formula	C18H24FN3SO6	C17H20FN3O3.CH4SO3
chebi:33525				(dioxidanido)trioxidosulfate(1-)		InChI=1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-1	113.07094	(hydroperoxysulfonyl)oxidanide	FHHJDRFHHWUPDG-UHFFFAOYSA-M	[H]OOS([O-])(=O)=O	(dioxidanido)trioxidosulfate(1-)	[SO3(OOH)](-)	HO5S		chebi:33523		gmelin	49626;	;formula	HO5S
chebi:81141				Cyperene		RTBLDXVIGWSICW-UHFFFAOYSA-N	204.35110	InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h11-12H,5-9H2,1-4H3	CC1CCC2CC3=C(C)CCC13C2(C)C	(-)-Cyperene	C15H24				cas	2387-78-2;	;kegg	C17505;	;formula	C15H24
chebi:106506				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		DDLXNYQUNGDADK-OREGWCPLSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC3=CC=CC=C3)C	InChI=1S/C29H41N3O4/c1-6-10-28(33)30-24-13-14-26-25(17-24)29(34)31(4)19-27(35-5)21(2)18-32(22(3)20-36-26)16-15-23-11-8-7-9-12-23/h7-9,11-14,17,21-22,27H,6,10,15-16,18-20H2,1-5H3,(H,30,33)/t21-,22+,27+/m0/s1	C29H41N3O4	495.655		chebi:24995		lincs	LSM-17864;	;formula	C29H41N3O4
chebi:50724		chebi:41114	chebi:22964		butanamide		n-butyramide	butanamide	CCCC(N)=O	87.12040	C3H7C(O)NH2	InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)	butanoic acid, amide	n-butanamide	BUTYRAMIDE	C4H9NO	DNSISZSEWVHGLH-UHFFFAOYSA-N	n-butylamide	n-C3H7C(O)NH2	butyrylamide	Butyramid		chebi:22965		wikipedia	Butanamide;	;cas	541-35-5;	;pdbechem	BMD;	;formula	C4H9NO	87.12040;	;gmelin	1041422;	;beilstein	1361528;	;drugbank	DB02121;	;reaxys	1361528
chebi:132609				monocyclohexyl phthalate		MCHP	C14H16O4	2-(cyclohexyloxycarbonyl)benzoic acid	2-[(cyclohexyloxy)carbonyl]benzoic acid	InChI=1S/C14H16O4/c15-13(16)11-8-4-5-9-12(11)14(17)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,16)	cyclohexyl hydrogen phthalate	phthalic acid, monocyclohexyl ester	1,2-benzenedicarboxylic acid, monocyclohexyl ester	C=1C=C(C(OC2CCCCC2)=O)C(C(O)=O)=CC1	248.275	PMDKYLLIOLFQPO-UHFFFAOYSA-N		chebi:132610		cas	7517-36-4;	;pmid	26878646;	;formula	C14H16O4
chebi:97577				(2S,3S,3aR,9bR)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C25H29N3O5	InChI=1S/C25H29N3O5/c1-26(2)25(32)22-19(13-29)18-12-27-20(21(18)28(22)23(30)14-7-8-14)10-9-17(24(27)31)15-5-4-6-16(11-15)33-3/h4-6,9-11,14,18-19,21-22,29H,7-8,12-13H2,1-3H3/t18-,19-,21+,22-/m0/s1	451.516	GXOJNSFKOZUWBX-MPJJRAAHSA-N	CN(C)C(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)OC)[C@@H]2N1C(=O)C5CC5)CO				lincs	LSM-8956;	;formula	C25H29N3O5
chebi:89331				PG(18:3(6Z,9Z,12Z)/18:1(9Z))		Phosphatidylglycerol(18:3w6/18:1w9)	771.014	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid	InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,39-40,43-44H,3-10,12,14-16,21-22,24,26-38H2,1-2H3,(H,47,48)/b13-11-,19-17-,20-18-,25-23-/t39-,40+/m0/s1	PG(18:3w6/18:1w9)	C42H75O10P	GPG(36:4)	PG(18:3/18:1)	GPG(18:3n6/18:1n9)	GPG(18:3w6/18:1w9)	PG(18:3n6/18:1n9)	1-g-Linolenoyl-2-oleoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(18:3/18:1)	ABTXGGZXXIHNDW-QLADQEJGSA-N	1-gamma-Linolenoyl-2-oleoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(18:3n6/18:1n9)	Phosphatidylglycerol(36:4)	PG(36:4)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-glycerol)	GPG(18:3/18:1)		chebi:17517		hmdb	HMDB10664;	;pmid	20671299;	;formula	C42H75O10P
chebi:67611		chebi:68718		chaetoviridin B		450.90900	C23H27ClO7	InChI=1S/C23H27ClO7/c1-6-11(2)7-8-14-9-15-16(10-30-14)17-18(21(27)28)23(29,12(3)13(4)25)31-22(17,5)20(26)19(15)24/h7-13,25,29H,6H2,1-5H3,(H,27,28)/b8-7+/t11-,12?,13?,22-,23?/m0/s1	ZXPQGURSBAFXTH-POUJAECSSA-N	(6aS)-5-chloro-8-hydroxy-8-(3-hydroxybutan-2-yl)-6a-methyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6-oxo-6a,8-dihydro-6H-furo[2,3-h]isochromene-9-carboxylic acid	CC[C@H](C)\\C=C\\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(O)(C(C)C(C)O)C(C(O)=O)=C3C2=CO1		chebi:79020	chebi:51689	chebi:38131		cas	128230-03-5;	;pmid	21854043	21548578;	;formula	C23H27ClO7;	;reaxys	3636361
chebi:63091				9-methylpurine		InChI=1S/C6H6N4/c1-10-4-9-5-2-7-3-8-6(5)10/h2-4H,1H3	134.13860	Cn1cnc2cncnc12	9-methyl-9H-purine	N(9)-methylpurine	VRZWCYZJGUYTKU-UHFFFAOYSA-N	C6H6N4				cas	20427-22-9;	;pmid	14253484;	;formula	C6H6N4;	;reaxys	4668
chebi:105538				N-(4-methyl-1,3-benzothiazol-2-yl)-2-(1-pyrrolyl)acetamide		271.339	VBSQAXQRPWSQEY-UHFFFAOYSA-N	CC1=C2C(=CC=C1)SC(=N2)NC(=O)CN3C=CC=C3	C14H13N3OS	InChI=1S/C14H13N3OS/c1-10-5-4-6-11-13(10)16-14(19-11)15-12(18)9-17-7-2-3-8-17/h2-8H,9H2,1H3,(H,15,16,18)				lincs	LSM-16901;	;formula	C14H13N3OS
chebi:85665				alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc		2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C48H81N3O34/c1-11-24(60)32(68)34(70)45(73-11)84-40-39(29(65)18(8-54)78-47(40)80-36-20(10-56)75-42(72)21(31(36)67)49-13(3)57)83-44-23(51-15(5)59)37(27(63)17(7-53)77-44)81-48-41(85-46-35(71)33(69)25(61)12(2)74-46)38(28(64)19(9-55)79-48)82-43-22(50-14(4)58)30(66)26(62)16(6-52)76-43/h11-12,16-48,52-56,60-72H,6-10H2,1-5H3,(H,49,57)(H,50,58)(H,51,59)/t11-,12-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30+,31+,32+,33+,34-,35-,36+,37+,38-,39-,40+,41+,42+,43+,44+,45-,46-,47-,48-/m0/s1	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta	alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc	1244.15640	GalNAca1-3(Fuca1-2)Galb1-3GalNAca1-3(Fuca1-2)Galb1-4GlcNAcb	ITEBVQSHWQDMGY-VRBWGXTOSA-N	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	C48H81N3O34	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc				pmid	25568069;	;formula	C48H81N3O34
chebi:77045				(S)-bromisoval		[(S)-alpha-bromo-isovaleryl]urea	(S)-(-)-bromisoval	223.06800	(-)-bromisoval	(S)-2-bromoisovalerylurea	(2S)-2-bromo-N-carbamoyl-3-methylbutanamide	C6H11BrN2O2	CC(C)[C@H](Br)C(=O)NC(N)=O	CMCCHHWTTBEZNM-BYPYZUCNSA-N	InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)/t4-/m0/s1		chebi:77043		pmid	8422741;	;formula	C6H11BrN2O2;	;reaxys	1724351
chebi:123809				N-[(3R,9R,10S)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C35H52N4O6	ZMTJRORPEDZKCY-WASVBOSJSA-N	InChI=1S/C35H52N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-34(42)28-14-8-7-9-15-28)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)33(41)16-12-19-37(4)5/h7-9,14-15,17-18,21,25-27,32,40H,10-13,16,19-20,22-24H2,1-6H3,(H,36,42)/t25-,26-,27+,32-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	624.812		chebi:24995		lincs	LSM-35251;	;formula	C35H52N4O6
chebi:132232				ethylenediaminetriacetic acid		234.207	ethylenediamine-N,N,N'-triacetic acid	InChI=1S/C8H14N2O6/c11-6(12)3-9-1-2-10(4-7(13)14)5-8(15)16/h9H,1-5H2,(H,11,12)(H,13,14)(H,15,16)	OUDSFQBUEBFSPS-UHFFFAOYSA-N	N-{2-[bis(carboxymethyl)amino]ethyl}glycine	O=C(O)CN(CC(=O)O)CCNCC(=O)O	C8H14N2O6	N-(Carboxymethyl)-N-(2-((carboxymethyl)amino)ethyl)glycine		chebi:27093	chebi:60892		cas	688-57-3;	;reaxys	2378200;	;metacyc	CPD-18914;	;formula	C8H14N2O6;	;pmid	11157232	23746405
chebi:59561				diamino acid anion		diamino acid anions				formula	
chebi:129518				N-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methoxyethyl)-3-pyridinecarboxamide		397.468	InChI=1S/C22H27N3O4/c1-16(27)25-19(21(20(25)15-26)17-7-4-3-5-8-17)14-24(11-12-29-2)22(28)18-9-6-10-23-13-18/h3-10,13,19-21,26H,11-12,14-15H2,1-2H3/t19-,20+,21-/m0/s1	C22H27N3O4	CC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(CCOC)C(=O)C3=CN=CC=C3	QFILVVKSXIQKON-HBMCJLEFSA-N				lincs	LSM-41069;	;formula	C22H27N3O4
chebi:114950				6-[(2,4-dichlorophenoxy)methyl]-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole		C17H12Cl2N4O2S	KDEIWIGENYCHKU-UHFFFAOYSA-N	COC1=CC=CC=C1C2=NN=C3N2N=C(S3)COC4=C(C=C(C=C4)Cl)Cl	InChI=1S/C17H12Cl2N4O2S/c1-24-13-5-3-2-4-11(13)16-20-21-17-23(16)22-15(26-17)9-25-14-7-6-10(18)8-12(14)19/h2-8H,9H2,1H3	407.275				lincs	LSM-26413;	;formula	C17H12Cl2N4O2S
chebi:82841				N-octanoyldihydrosphingosine		CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC	427.70390	N-capryloyldihydroceramide	N-octanoylsphinganine	N-caprylylsphinganine	C26H53NO3	LGOFBZUQIUVJFS-LOSJGSFVSA-N	Cer(d18:0/8:0)	InChI=1S/C26H53NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h24-25,28-29H,3-23H2,1-2H3,(H,27,30)/t24-,25+/m0/s1	N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octanamide		chebi:31488		reaxys	10777573;	;formula	C26H53NO3
chebi:104337				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3	C24H34N4O5S	490.618	VKVFXZDQZTZVBL-YZZKKUAISA-N	InChI=1S/C24H34N4O5S/c1-17-13-28(14-20-8-6-7-11-25-20)18(2)16-33-22-12-19(26-34(5,30)31)9-10-21(22)24(29)27(3)15-23(17)32-4/h6-12,17-18,23,26H,13-16H2,1-5H3/t17-,18+,23+/m0/s1		chebi:24995		lincs	LSM-15702;	;formula	C24H34N4O5S
chebi:125366				3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol		198.216	QGFJORGLNPWXMK-UHFFFAOYSA-N	InChI=1S/C10H14O4/c1-14-10-5-7(2-3-9(10)13)4-8(12)6-11/h2-3,5,8,11-13H,4,6H2,1H3	COC1=C(C=CC(=C1)CC(CO)O)O	C10H14O4		chebi:51683		lincs	LSM-36842;	;formula	C10H14O4
chebi:99233				2-[(2R,4aR,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide		InChI=1S/C27H34N4O5/c1-4-28-27(34)30-19-10-13-23-21(14-19)26(33)31(3)22-12-11-20(36-24(22)16-35-23)15-25(32)29-17(2)18-8-6-5-7-9-18/h5-10,13-14,17,20,22,24H,4,11-12,15-16H2,1-3H3,(H,29,32)(H2,28,30,34)/t17-,20+,22+,24-/m0/s1	YBRLGVDHYMUGPQ-ZUAOHOGDSA-N	C27H34N4O5	CCNC(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@@H](CC[C@@H](O3)CC(=O)N[C@@H](C)C4=CC=CC=C4)N(C2=O)C	494.584		chebi:35618		lincs	LSM-10612;	;formula	C27H34N4O5
chebi:61332				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc		C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	(Gal)2 (GlcNAc)2 (LFuc)3	Fuca1-2Galb1-4(Fuca1-3)GlcNAcb1-3Galb1-4(Fuca1-3)GlcNAcb	Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta	1187.10510	H. pylori P466 LPS O-antigen	alpha-L-Fuc-(1->3)-[alpha-L-Fuc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)]-beta-D-GlcNAc	alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C46H78N2O33/c1-10-21(55)26(60)30(64)42(69-10)78-36-19(47-13(4)53)40(68)72-17(8-51)34(36)76-45-33(67)38(25(59)16(7-50)73-45)80-41-20(48-14(5)54)37(79-43-31(65)27(61)22(56)11(2)70-43)35(18(9-52)75-41)77-46-39(29(63)24(58)15(6-49)74-46)81-44-32(66)28(62)23(57)12(3)71-44/h10-12,15-46,49-52,55-68H,6-9H2,1-5H3,(H,47,53)(H,48,54)/t10-,11-,12-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29-,30-,31-,32-,33+,34+,35+,36+,37+,38-,39+,40+,41-,42-,43-,44-,45-,46-/m0/s1	GOYFBGKOMRFQPC-FELDWXRZSA-N	alpha-L-Fuc-(1->2)-[3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->]2	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc	alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosamine	C46H78N2O33				kegg	G02259;	;pmid	8675304	25568069;	;formula	C46H78N2O33
chebi:62355				beta-D-Glcp-(1->2)-beta-D-Galp		2-O-beta-D-glucopyranosyl-beta-D-galactopyranose	C12H22O11	beta-D-Glc-(1->2)-beta-D-Gal	InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10-,11-,12+/m1/s1	beta-D-glucopyranosyl-(1->2)-beta-D-galactopyranose	342.29650	OC[C@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O	betaGlc(1->2)betaGal	beta-D-glucosyl-(1->2)-beta-D-galactose	HIWPGCMGAMJNRG-MEYGDINOSA-N				reaxys	1292762;	;formula	C12H22O11;	;pmid	7521740
chebi:113583				N-[(2R,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		ZSZRFUWYOKUGNE-BVXAZASISA-N	InChI=1S/C34H45N5O5/c1-22-18-39(23(2)21-40)33(42)28-17-26(35-32(41)16-24-19-37(3)29-13-9-8-12-27(24)29)14-15-30(28)44-31(22)20-38(4)34(43)36-25-10-6-5-7-11-25/h8-9,12-15,17,19,22-23,25,31,40H,5-7,10-11,16,18,20-21H2,1-4H3,(H,35,41)(H,36,43)/t22-,23-,31-/m0/s1	C34H45N5O5	603.753	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)C(=O)NC5CCCCC5)[C@@H](C)CO				lincs	LSM-25015;	;formula	C34H45N5O5
chebi:29594				Gibberellin A34-catabolite		C19H22O6	ZHUFJGRQVHLFRM-ONBGMUNTSA-N	C[C@@]1([C@H]2[C@H](C(O)=O)[C@@]34C[C@@H](CC[C@H]3C2=CC(=O)[C@@H]1O)C(=C)C4)C(O)=O	346.375	Gibberellin A34-catabolite	InChI=1S/C19H22O6/c1-8-6-19-7-9(8)3-4-11(19)10-5-12(20)15(21)18(2,17(24)25)13(10)14(19)16(22)23/h5,9,11,13-15,21H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/t9-,11+,13-,14-,15+,18+,19+/m1/s1		chebi:20858		kegg	C11869;	;formula	C19H22O6
chebi:51582				5,6-bis[(2-hydroxyethyl)sulfanyl]benzimidazole-4,7-quinone		5,6-bis[(2-hydroxyethyl)thio]benzimidazole-4,7-quinone	300.35606	InChI=1S/C11H12N2O4S2/c14-1-3-18-10-8(16)6-7(13-5-12-6)9(17)11(10)19-4-2-15/h5,14-15H,1-4H2,(H,12,13)	C11H12N2O4S2	CJVWPQABKJLKAK-UHFFFAOYSA-N	5,6-bis[(2-hydroxyethyl)sulfanyl]-1H-benzimidazole-4,7-dione	OCCSC1=C(SCCO)C(=O)c2[nH]cnc2C1=O		chebi:51578	chebi:25830		beilstein	672754;	;cas	26558-07-6;	;formula	C11H12N2O4S2
chebi:43760				7-(2,4-diamino-6-ethylpyrimidin-5-yl)-1-(3-methoxypropyl)quinolinium		338.42696	[H]N([H])c1nc(N([H])[H])c(-c2c([H])c([H])c3c([H])c([H])c([H])[n+](c3c2[H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H])c(n1)C([H])([H])C([H])([H])[H]	AKHGQFJJDOXYFM-UHFFFAOYSA-O	7-(2,4-diamino-6-ethylpyrimidin-5-yl)-1-(3-methoxypropyl)quinolinium	C19H24N5O	7-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-1-(3-METHOXYPROPYL)QUINOLINIUM	InChI=1S/C19H23N5O/c1-3-15-17(18(20)23-19(21)22-15)14-8-7-13-6-4-9-24(16(13)12-14)10-5-11-25-2/h4,6-9,12H,3,5,10-11H2,1-2H3,(H3,20,21,23)/p+1				pdbechem	L1B;	;formula	C19H24N5O
chebi:62278				alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)-beta-D-GlcpNAc		C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-Fuc-(1-2)-alpha-L-Fuc-(1-3)-beta-D-GlcNAc	C20H35NO14	alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->3)-beta-D-GlcNAc	513.49020	6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose	6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	FAINRCMUZRLJPX-CSEZVLSJSA-N	InChI=1S/C20H35NO14/c1-5-10(24)13(27)15(29)19(31-5)35-17-14(28)11(25)6(2)32-20(17)34-16-9(21-7(3)23)18(30)33-8(4-22)12(16)26/h5-6,8-20,22,24-30H,4H2,1-3H3,(H,21,23)/t5-,6-,8+,9+,10+,11+,12+,13+,14+,15-,16+,17-,18+,19-,20-/m0/s1				formula	C20H35NO14
chebi:24515				heptanedioate		heptanedioate		chebi:28965		
chebi:89449				DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(11Z)/0:0)		Diacylglycerol(22:5/18:1)	DAG(22:5w6/18:1w7)	VMCYQHGROWEMCZ-AWRAWGKASA-N	Diacylglycerol(40:6)	C([C@@](COC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])O	Diacylglycerol	Diglyceride	DAG(22:5/18:1)	Diacylglycerol(22:5n6/18:1n7)	Diacylglycerol(22:5w6/18:1w7)	DG(40:6)	DG(22:5n6/18:1n7)	InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,21-22,25,27,31,33,41,44H,3-10,12,15,18,20,23-24,26,28-30,32,34-40H2,1-2H3/b13-11-,16-14-,19-17-,22-21-,27-25-,33-31-/t41-/m0/s1	DAG(22:5n6/18:1n7)	(2S)-3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate	DG(22:5/18:1)	1-Docosapentaenoyl-2-vaccenoyl-sn-glycerol	DG(22:5w6/18:1w7)	669.030	DAG(40:6)	C43H72O5	1-Osbondoyl-2-vaccenoyl-sn-glycerol		chebi:18035		hmdb	HMDB07710;	;pmid	20671299;	;formula	C43H72O5
chebi:101219				1-cyclohexyl-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		IWXLMTPNFQAQHO-DRSNIGMVSA-N	C24H38N4O4	446.584	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C24H38N4O4/c1-16-13-25-17(2)15-32-21-12-19(27-24(30)26-18-8-6-5-7-9-18)10-11-20(21)23(29)28(3)14-22(16)31-4/h10-12,16-18,22,25H,5-9,13-15H2,1-4H3,(H2,26,27,30)/t16-,17-,22-/m1/s1		chebi:24995		lincs	LSM-12588;	;formula	C24H38N4O4
chebi:105984				N-[1-(benzenesulfonyl)-2,2-dichloroethenyl]acetamide		InChI=1S/C10H9Cl2NO3S/c1-7(14)13-10(9(11)12)17(15,16)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)	C10H9Cl2NO3S	294.156	SMVUYUWPKIKFKE-UHFFFAOYSA-N	CC(=O)NC(=C(Cl)Cl)S(=O)(=O)C1=CC=CC=C1		chebi:35358		lincs	LSM-17345;	;formula	C10H9Cl2NO3S
chebi:27730		chebi:4201	chebi:42091	chebi:21044		D-isoleucine		(2R,3R)-2-amino-3-methylpentanoic acid	131.17296	D-isoleucine	D-ISOLEUCINE	D-Isoleucine	AGPKZVBTJJNPAG-RFZPGFLSSA-N	(R)-2-Amino-(S)-3-methylvaleric acid	InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1	DIL	CC[C@@H](C)[C@@H](N)C(O)=O	C6H13NO2	(2R,3R)-2-Amino-3-methylvaleric acid		chebi:16733	chebi:24898		beilstein	1721793;	;pdbechem	DIL;	;kegg	C06418;	;gmelin	278733;	;formula	C6H13NO2;	;cas	319-78-8;	;patent	US7741540	US2011059503;	;pmid	57739	24966047	24312553	3289762	4150713;	;ymdb	YMDB00853;	;reaxys	1721793
chebi:101448				2-fluoro-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C	ULFQVHHILZHREN-ZMPRRUGASA-N	InChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-10-9-17(27-23(29)18-7-5-6-8-20(18)25)11-19(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16+,22-/m1/s1	C24H30FN3O4	443.512		chebi:24995		lincs	LSM-12811;	;formula	C24H30FN3O4
chebi:131198				(Z)-1,2-ethenediol		(Z)-ethene-1,2-diol	60.052	O/C=C\\O	InChI=1S/C2H4O2/c3-1-2-4/h1-4H/b2-1-	JMCRDEBJJPRTPV-UPHRSURJSA-N	C2H4O2	cis-1,2-Ethenediol		chebi:33823		cas	65144-74-3;	;reaxys	1918635;	;formula	C2H4O2
chebi:86111				1-[(11Z)-octadecenoyl]-2-octadecanoyl-sn-glycero-3-phosphocholine		PC(18:1(11Z)/18:0)	C44H86NO8P	Phosphatidylcholine(18:1n7/18:0)	InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,42H,6-15,17,19-41H2,1-5H3/b18-16-/t42-/m1/s1	GPCho(18:1n7/18:0)	Phosphatidylcholine(18:1/18:0)	PC(18:1/18:0)	GPCho(18:1w7/18:0)	(2R)-2-(octadecanoyloxy)-3-{[(11Z)-octadec-11-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(18:1n7/18:0)	GPCho(18:1/18:0)	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:1w7/18:0)	788.12930	1-Vaccenoyl-2-stearoyl-sn-glycero-3-phosphocholine	PC(18:1w7/18:0)	VSQJLPDEJFLZDH-ASXRIEHBSA-N		chebi:84818		hmdb	HMDB08069;	;formula	C44H86NO8P;	;lipid_maps_instance	LMGP01010840
chebi:99043				LSM-10422		SNXQORXMPHKSCQ-ANSQWYIGSA-N	InChI=1S/C29H36N4O5/c1-18-14-33(19(2)16-34)28(35)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-37-26(18)15-32(5)29(36)30-27-20(3)31-38-21(27)4/h6-13,18-19,26,34H,14-17H2,1-5H3,(H,30,36)/t18-,19+,26-/m0/s1	C29H36N4O5	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@H](C)CO	520.621				lincs	LSM-10422;	;formula	C29H36N4O5
chebi:10512				dTDP-4-dimethylamino-4,6-dideoxy-5-C-methyl-L-mannose		dTDP-4-dimethylamino-4,6-dideoxy-5-C-methyl-L-mannose	C19H33N3O14P2	InChI=1S/C19H33N3O14P2/c1-9-7-22(18(27)20-16(9)26)12-6-10(23)11(33-12)8-32-37(28,29)36-38(30,31)35-17-14(25)13(24)15(21(4)5)19(2,3)34-17/h7,10-15,17,23-25H,6,8H2,1-5H3,(H,28,29)(H,30,31)(H,20,26,27)/t10-,11+,12+,13-,14+,15-,17+/m0/s1	589.425	DDUMLXJZKNWOPY-PBMWHTRASA-N	CN(C)[C@H]1[C@@H](O)[C@@H](O)[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)OC1(C)C				kegg	C11447;	;formula	C19H33N3O14P2
chebi:58631				N(alpha)-gamma-L-glutamylhistamine zwitterion		240.25900	BGNAGOFSEBNIJN-QMMMGPOBSA-N	C10H16N4O3	(2S)-2-azaniumyl-5-{[2-(1H-imidazol-4-yl)ethyl]amino}-5-oxopentanoate	[NH3+][C@@H](CCC(=O)NCCc1c[nH]cn1)C([O-])=O	InChI=1S/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1				formula	C10H16N4O3
chebi:64794				salicin-6-phosphate(2-)		2-(hydroxymethyl)phenyl 6-O-phosphonato-beta-D-glucopyranoside	[3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]-tetrahydropyran-2-yl]methoxyphosphonic acid(2-)	salicin-6-phosphate	OCc1ccccc1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O	salicin-6-phosphate dianion	InChI=1S/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/p-2/t9-,10-,11+,12-,13-/m1/s1	C13H17O10P	364.24180	FSJKOMDYZYBBLV-UJPOAAIJSA-L				metacyc	CPD-1181;	;formula	C13H17O10P
chebi:7797				Osajin		InChI=1S/C25H24O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-13,26-27H,10H2,1-4H3	Osajin	CC(C)=CCc1c(O)c2c(occ(-c3ccc(O)cc3)c2=O)c2C=CC(C)(C)Oc12	DCTLJGWMHPGCOS-UHFFFAOYSA-N	404.456	C25H24O5		chebi:38741		cas	482-53-1;	;kegg	C10511;	;knapsack	C00002555;	;formula	C25H24O5
chebi:88487				DG(16:1(9Z)/20:4(8Z,11Z,14Z,17Z)/0:0)		DG(36:5)	DAG(36:5)	614.940	1-Palmitoleoyl-2-eicsoic acid	Diacylglycerol	Diglyceride	(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	DAG(16:1w7/20:4w3)	Diacylglycerol(16:1n7/20:4n3)	DAG(16:1/20:4)	Diacylglycerol(16:1w7/20:4w3)	Diacylglycerol(36:5)	CMBHKSKRJUUOQH-YGFCVJAISA-N	Diacylglycerol(16:1/20:4)	1-Palmitoleoyl-2-eicsoatetraenoyl-sn-glycerol	C39H66O5	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20,22,37,40H,3-4,6,8-10,12,15,19,21,23-36H2,1-2H3/b7-5-,13-11-,16-14-,18-17-,22-20-/t37-/m0/s1	DG(16:1w7/20:4w3)	DG(16:1n7/20:4n3)	1-Palmitoleoyl-2-eicsoate	DAG(16:1n7/20:4n3)	DG(16:1/20:4)		chebi:18035		hmdb	HMDB07142;	;pmid	20671299;	;formula	C39H66O5
chebi:38763				chromanone		chromanones		chebi:3992		formula	
chebi:113631				N-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclohexanecarboxamide		431.569	ROULRCQEBOLPNZ-CBGDNZLLSA-N	InChI=1S/C24H37N3O4/c1-16-13-27(17(2)15-28)24(30)19-11-8-12-20(22(19)31-21(16)14-26(3)4)25-23(29)18-9-6-5-7-10-18/h8,11-12,16-18,21,28H,5-7,9-10,13-15H2,1-4H3,(H,25,29)/t16-,17-,21-/m1/s1	C24H37N3O4	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)C)[C@H](C)CO				lincs	LSM-25063;	;formula	C24H37N3O4
chebi:126136				N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(1-methyl-4-imidazolyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		UNUBRXYGYPBDEV-GOFIJKOKSA-N	InChI=1S/C35H43N7O6S/c1-23-17-42(24(2)21-43)34(44)16-27-15-28(39-49(46,47)33-20-41(4)22-37-33)13-14-31(27)48-32(23)19-40(3)18-25-9-11-26(12-10-25)35(45)38-30-8-6-5-7-29(30)36/h5-15,20,22-24,32,39,43H,16-19,21,36H2,1-4H3,(H,38,45)/t23-,24-,32-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO	689.827	C35H43N7O6S		chebi:22702		lincs	LSM-37703;	;formula	C35H43N7O6S
chebi:104956				6-[5-[[2-(4-morpholinyl)-2-oxoethyl]thio]-1,2-dihydro-1,2,4-triazol-3-ylidene]-1-cyclohexa-2,4-dienone		C1COCCN1C(=O)CSC2=NC(=C3C=CC=CC3=O)NN2	JIFDYMRFDZWDJW-UHFFFAOYSA-N	InChI=1S/C14H16N4O3S/c19-11-4-2-1-3-10(11)13-15-14(17-16-13)22-9-12(20)18-5-7-21-8-6-18/h1-4,16H,5-9H2,(H,15,17)	C14H16N4O3S	320.368				lincs	LSM-16319;	;formula	C14H16N4O3S
chebi:106829				N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		561.735	InChI=1S/C29H43N3O6S/c1-21-18-32(22(2)20-33)29(34)26-17-24(30-39(35,36)25-12-7-6-8-13-25)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-31(4)5/h6-8,12-15,17,21-23,28,30,33H,9-11,16,18-20H2,1-5H3/t21-,22+,23+,28+/m1/s1	C29H43N3O6S	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C	DKJIIKWCTXJSNY-FZVPRWPTSA-N		chebi:24995		lincs	LSM-18184;	;formula	C29H43N3O6S
chebi:82140				Menazon		SUYHYHLFUHHVJQ-UHFFFAOYSA-N	C6H12N5O2PS2	InChI=1S/C6H12N5O2PS2/c1-12-14(15,13-2)16-3-4-9-5(7)11-6(8)10-4/h3H2,1-2H3,(H4,7,8,9,10,11)	281.29600	COP(=S)(OC)SCc1nc(N)nc(N)n1				cas	78-57-9;	;kegg	C19006;	;formula	C6H12N5O2PS2
chebi:15815		chebi:15006	chebi:8726	chebi:26506		quinolin-4-ol		Quinolin-4-ol	PMZDQRJGMBOQBF-UHFFFAOYSA-N	4-Chinolinol	145.15800	InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)	4-quinolinol	Oc1ccnc2ccccc12	C9H7NO	quinolin-4-ol				pdbechem	ES1;	;kegg	C06343;	;formula	C9H7NO;	;cas	611-36-9;	;metacyc	QUINOLIN-4-OL;	;reaxys	1524969;	;pmid	20990977
chebi:109433				7-[[ethyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]methyl]-5-thiazolo[3,2-a]pyrimidinone		GAPZEUGGJUYNNV-UHFFFAOYSA-N	CCN(CC1=CC(=O)N2C=CSC2=N1)CC3=NC(=O)C4=CC=CC=C4N3	367.427	C18H17N5O2S	InChI=1S/C18H17N5O2S/c1-2-22(10-12-9-16(24)23-7-8-26-18(23)19-12)11-15-20-14-6-4-3-5-13(14)17(25)21-15/h3-9H,2,10-11H2,1H3,(H,20,21,25)				lincs	LSM-20831;	;formula	C18H17N5O2S
chebi:62101				acebutolol(1+)		GOEMGAFJFRBGGG-UHFFFAOYSA-O	CCCC(=O)Nc1ccc(OCC(O)C[NH2+]C(C)C)c(c1)C(C)=O	InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)/p+1	C18H29N2O4	337.43390	3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxy-N-(propan-2-yl)propan-1-aminium				formula	C18H29N2O4
chebi:71981				beta-D-glucosylsphingosine		HHJTWTPUPVQKNA-JIAPQYILSA-N	Glucosyl sphingosine	(2S,3R,4E)-2-amino-1-(beta-D-glucopyranosyloxy)-4-octadecen-3-ol	(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl beta-D-glucopyranoside	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21+,22-,23+,24+/m0/s1	Glucosphingosine	(2S,3R,4E)-2-amino-1-(beta-D-glucopyranosyloxy)octadec-4-en-3-ol	461.63250	C24H47NO7	D-Glucosylsphingosine	Lyso GlcCer	(2S,3R,4E)-beta-D-glucopyranosyl-(1'<->1)-2-amino-4-octadecene-1,3-diol	(2S,3R,4E)-1-O-beta-(D-glucopyranosyl)-4-sphingenine	1-glucosyl-sphing-4-enine	lyso-GlcCer	glucosylsphingosine		chebi:4177	chebi:22798		pmid	22820602;	;kegg	C03108;	;formula	C24H47NO7;	;lipid_maps_instance	LMSP05010031;	;reaxys	4333674;	;metacyc	CPD-13297
chebi:125028				(1R,5S)-N-(4-fluorophenyl)-7-[4-(2-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide		401.477	InChI=1S/C25H24FN3O/c1-16-4-2-3-5-21(16)17-6-8-18(9-7-17)24-22-14-29(15-23(24)28-22)25(30)27-20-12-10-19(26)11-13-20/h2-13,22-24,28H,14-15H2,1H3,(H,27,30)/t22-,23+,24?	WRRMNAWHQFUFNU-VSGJHWFKSA-N	CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)NC5=CC=C(C=C5)F	C25H24FN3O				lincs	LSM-36490;	;formula	C25H24FN3O
chebi:31580				ethynodiol diacetate		19-Nor-17alpha-pregn-4-en-20-yne-3beta,17-diol diacetate	3beta,17beta-Diacetoxy-19-nor-17alpha-pregn-4-en-20-yne	17alpha-Ethynyl-4-estrene-3beta,17beta-diol diacetate	InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1	(3beta,17beta)-17-ethynylestr-4-ene-3,17-diyl diacetate	17alpha-Ethynylestr-4-ene-3beta,17beta-diol acetate	17alpha-Ethynyl-19-norandrost-4-ene-3beta,17-beta-diol diacetate	C24H32O4	384.50848	[H][C@]12CC[C@H](OC(C)=O)C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])CC[C@@]2(OC(C)=O)C#C	17alpha-Ethynyl-3,17-dihydroxy-4-estrene diacetate	ONKUMRGIYFNPJW-KIEAKMPYSA-N	3beta, 17beta-Diacetoxy-17alpha-ethynyl-4-oestrene	Ethynodiol diacetate	17alpha-ethynylestr-4-ene-3beta,17beta-diyl diacetate		chebi:73477		wikipedia	Ethynodiol_Diacetate;	;beilstein	3040143;	;kegg	C12724	D01294;	;formula	C24H32O4;	;lipid_maps_instance	LMST02030124;	;cas	297-76-7;	;drugbank	DB00823
chebi:128417				N'-(2-aminophenyl)-N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide		InChI=1S/C39H59N5O6/c1-27-23-44(28(2)26-45)39(48)32-22-31(41-37(46)15-6-5-7-16-38(47)42-34-14-9-8-13-33(34)40)19-20-35(32)50-29(3)12-10-11-21-49-36(27)25-43(4)24-30-17-18-30/h8-9,13-14,19-20,22,27-30,36,45H,5-7,10-12,15-18,21,23-26,40H2,1-4H3,(H,41,46)(H,42,47)/t27-,28+,29-,36+/m0/s1	693.917	C39H59N5O6	ADJDVYRFZUMSGA-FITXIZCHSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)[C@H](C)CO)C)CN(C)CC4CC4		chebi:24995		lincs	LSM-39972;	;formula	C39H59N5O6
chebi:72471				alpha-Neup5,9Ac2-(2->6)-beta-D-Galp-(1->3)-beta-D-GlcpNAc		alpha-Neu5,9Ac2-(2->6)-beta-D-Gal-(1->3)-beta-D-GlcNAc	ZJQQBKBSYGTLDL-QJLSMRRYSA-N	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O	5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	C27H44N2O20	NeuAc(9Ac)alpha2-3Galbeta1-3GlcNAcbeta	InChI=1S/C27H44N2O20/c1-8(32)28-15-11(35)4-27(26(42)43,48-22(15)17(37)12(36)7-44-10(3)34)49-23-19(39)14(6-31)46-25(20(23)40)47-21-16(29-9(2)33)24(41)45-13(5-30)18(21)38/h11-25,30-31,35-41H,4-7H2,1-3H3,(H,28,32)(H,29,33)(H,42,43)/t11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21+,22+,23-,24+,25-,27-/m0/s1	N,9-O-diacetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine	716.63970				pmid	19443021;	;formula	C27H44N2O20
chebi:35683				aryl sulfide		aryl sulfides	aryl sulfide		chebi:16385		
chebi:126842				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C33H42N4O4	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C	558.712	InChI=1S/C33H42N4O4/c1-6-9-32(38)35-27-15-16-30-28(18-27)33(39)36(4)21-31(40-5)23(2)19-37(24(3)22-41-30)20-25-11-13-26(14-12-25)29-10-7-8-17-34-29/h7-8,10-18,23-24,31H,6,9,19-22H2,1-5H3,(H,35,38)/t23-,24-,31-/m0/s1	DKFJGYQTLBOWCX-MKGJDZFWSA-N		chebi:24995		lincs	LSM-38405;	;formula	C33H42N4O4
chebi:67409				thalifolin		C11H13NO3	WPKMGEQXTYQXGI-UHFFFAOYSA-N	207.22580	7-Hydroxy-6-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one	InChI=1S/C11H13NO3/c1-12-4-3-7-5-10(15-2)9(13)6-8(7)11(12)14/h5-6,13H,3-4H2,1-2H3	COc1cc2CCN(C)C(=O)c2cc1O				cas	21796-15-6;	;pmid	21500777;	;formula	C11H13NO3
chebi:106133				(2R,3S)-8-(2-benzofuranyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C23H27N3O4	ODAAUIBXBDDTME-ZSDSOXJFSA-N	409.479	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC4=CC=CC=C4O3)O[C@H]1CNC)[C@H](C)CO	InChI=1S/C23H27N3O4/c1-14-12-26(15(2)13-27)23(28)18-8-17(10-25-22(18)30-21(14)11-24-3)20-9-16-6-4-5-7-19(16)29-20/h4-10,14-15,21,24,27H,11-13H2,1-3H3/t14-,15+,21-/m0/s1				lincs	LSM-17494;	;formula	C23H27N3O4
chebi:125644				4-phenyl-1-(phenylmethyl)-4H-pyridine-3,5-dicarboxylic acid diethyl ester		InChI=1S/C24H25NO4/c1-3-28-23(26)20-16-25(15-18-11-7-5-8-12-18)17-21(24(27)29-4-2)22(20)19-13-9-6-10-14-19/h5-14,16-17,22H,3-4,15H2,1-2H3	391.461	JOHFECBOWRGWJZ-UHFFFAOYSA-N	CCOC(=O)C1=CN(C=C(C1C2=CC=CC=C2)C(=O)OCC)CC3=CC=CC=C3	C24H25NO4				lincs	LSM-37205;	;formula	C24H25NO4
chebi:80702				Acetylintermedine		341.39940	C17H27NO6	RKDOFSJTBIDAHX-CYHLAULCSA-N	InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15-,17+/m1/s1	CC(C)[C@](O)([C@@H](C)O)C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12				cas	74243-01-9;	;kegg	C16750;	;knapsack	C00026163;	;formula	C17H27NO6
chebi:50883				boron nitride		PZNSFCLAULLKQX-UHFFFAOYSA-N	BN	Elbor	[BN]	nitrure de bore	InChI=1S/BN/c1-2	boron nitride	24.81774	nitruro de boro	B#N	Bornitrid				cas	10043-11-5;	;gmelin	216;	;molbase	1645;	;formula	BN
chebi:48087				but-1-yne		ethylacetylene	1-butyne	but-1-yne	C4H6	CCC#C	KDKYADYSIPSCCQ-UHFFFAOYSA-N	54.09044	InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3	ethyl acetylene		chebi:22339	chebi:73477		beilstein	1304439;	;cas	107-00-6;	;formula	C4H6
chebi:131306				(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-8-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C28H39N3O4/c1-19-7-5-6-8-24(19)23-13-25-27(29-14-23)35-26(17-30(4)16-22-9-11-34-12-10-22)20(2)15-31(28(25)33)21(3)18-32/h5-8,13-14,20-22,26,32H,9-12,15-18H2,1-4H3/t20-,21+,26+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3C)O[C@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	FYFMBGLCGCZKSP-SWYRRKHMSA-N	C28H39N3O4	481.628				lincs	LSM-37400;	;formula	C28H39N3O4
chebi:126092				(2S)-2-[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C27H37N3O4S/c1-21-17-30(22(2)20-31)35(32,33)27-14-13-23(12-9-15-28(3)4)16-25(27)34-26(21)19-29(5)18-24-10-7-6-8-11-24/h6-8,10-11,13-14,16,21-22,26,31H,15,17-20H2,1-5H3/t21-,22+,26+/m1/s1	JYSCHNUNWNBHFC-UFPGJGBJSA-N	C27H37N3O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC=CC=C3)[C@@H](C)CO	499.667				lincs	LSM-37659;	;formula	C27H37N3O4S
chebi:4886				L-ethionine		(2S)-2-amino-4-(ethylsulfanyl)butanoic acid	L-2-amino-4-(ethylthio)butyric acid	Ethionine	C6H13NO2S	163.23800	(+)-ethionine	(+)-S-ethyl-L-homocysteine	InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1	S-ethyl-L-homocysteine	L-S-ethylhomocysteine	CCSCC[C@H](N)C(O)=O	L-2-amino-4-(ethylthio)butanoic acid	GGLZPLKKBSSKCX-YFKPBYRVSA-N		chebi:68662		wikipedia	Ethionine;	;pdbechem	ESC;	;kegg	C11227;	;formula	C6H13NO2S;	;cas	13073-35-3;	;metacyc	ETHIONINE;	;pmid	8067474	890687	6784200	975026	1257599;	;reaxys	1722528
chebi:27936		chebi:516	chebi:18906		1,3,6,8-tetrachlorodibenzodioxine		1,3,6,8-tetrachlorodibenzo-para-dioxin	C12H4Cl4O2	Clc1cc(Cl)c2Oc3cc(Cl)cc(Cl)c3Oc2c1	1,3,6,8-tetrachlorooxanthrene	InChI=1S/C12H4Cl4O2/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4H	321.96976	1,3,6,8-Tetrachlorodibenzodioxin	OTQFXRBLGNEOGH-UHFFFAOYSA-N	1,3,6,8-TCDD	1,3,6,8-tetrachlorodibenzo[b,e][1,4]dioxin	1,3,6,8-Tetrachlorodibenzo-p-dioxin				cas	33423-92-6;	;kegg	C11059;	;formula	C12H4Cl4O2
chebi:86763				lignin cw compound-2073		InChI=1S/C34H36O13/c1-20(35)44-25-14-11-23(12-15-25)13-16-31(38)43-19-30(47-33-26(39-4)9-8-10-27(33)40-5)32(45-21(2)36)24-17-28(41-6)34(46-22(3)37)29(18-24)42-7/h8-18,30,32H,19H2,1-7H3/b16-13+/t30-,32-/m1/s1	ZDAMKXQCEYVLBQ-OLIAYLOWSA-N	C34H36O13	CC(=O)OC1=CC=C(C=C1)/C=C/C(=O)OC[C@H]([C@@H](C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC3=C(C=CC=C3OC)OC	652.2155912119999				formula	C34H36O13
chebi:114046				N-[[(4S,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO	InChI=1S/C22H29BrN2O6S2/c1-15-5-8-19(9-6-15)32(27,28)24(4)13-21-16(2)12-25(17(3)14-26)33(29,30)22-10-7-18(23)11-20(22)31-21/h5-11,16-17,21,26H,12-14H2,1-4H3/t16-,17+,21+/m0/s1	MKFDRGBJPDLEFY-CSODHUTKSA-N	C22H29BrN2O6S2	561.512		chebi:35358		lincs	LSM-25478;	;formula	C22H29BrN2O6S2
chebi:50025		chebi:22853	chebi:10438		beta-pinene		2(10)-pinene	136.23404	6,6-dimethyl-2-methylenebicyclo[3.1.1]heptane	beta-Pinene	pin-2(10)-ene	WTARULDDTDQWMU-UHFFFAOYSA-N	6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane	CC1(C)C2CCC(=C)C1C2	nopinene	pseudopinene	InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3	C10H16		chebi:17187		wikipedia	Beta-pinene;	;kegg	C09882;	;hmdb	HMDB36560;	;formula	136.23404	C10H16;	;lipid_maps_instance	LMPR0102120018;	;cas	127-91-3;	;reaxys	1362266;	;pmid	23472478	23738469	24555296	23513734;	;knapsack	C00000816;	;metacyc	CPD-3221
chebi:84690				alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0)		N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadecanamide	InChI=1S/C54H101NO18/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(60)55-37(38(59)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-68-52-48(66)45(63)50(40(34-57)70-52)73-54-49(67)46(64)51(41(35-58)71-54)72-53-47(65)44(62)43(61)39(33-56)69-53/h29,31,37-41,43-54,56-59,61-67H,3-28,30,32-36H2,1-2H3,(H,55,60)/b31-29+/t37-,38+,39+,40+,41+,43-,44-,45+,46+,47+,48+,49+,50+,51-,52+,53+,54-/m0/s1	C54H101NO18	Gb3(d18:1/18:0)	KWGVNZWSEWAOMI-DHCJWVHISA-N	1052.37560	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC		chebi:36508		formula	C54H101NO18;	;lipid_maps_instance	LMSP0502AA02
chebi:94054				(2R)-5-hydroxy-7-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one		InChI=1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3/t14-/m1/s1	C16H14O4	270.281	COC1=CC(=C2C(=O)C[C@@H](OC2=C1)C3=CC=CC=C3)O	ORJDDOBAOGKRJV-CQSZACIVSA-N		chebi:25698		lincs	LSM-4654;	;formula	C16H14O4
chebi:104592				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		C28H41N3O6S	547.709	InChI=1S/C28H41N3O6S/c1-20-18-31(21(2)19-32)28(33)25-16-23(30-38(34,35)24-11-6-5-7-12-24)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-29-4/h5-7,11-14,16,20-22,27,29-30,32H,8-10,15,17-19H2,1-4H3/t20-,21+,22-,27-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC	JLURSCHFCUHCJF-RSOWOKRSSA-N		chebi:24995		lincs	LSM-15955;	;formula	C28H41N3O6S
chebi:40923		chebi:40516	chebi:40921		2-deoxy-beta-D-ribofuranose 5-phosphate		2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranose	C5H11O7P	InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1	2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSE	KKZFLSZAWCYPOC-VPENINKCSA-N	2-DEOXY-5-PHOSPHORIBOSE GROUP	[H]O[C@]1([H])O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]([H])(O[H])C1([H])[H]	214.11040		chebi:55513		pdbechem	B1P	AAB;	;formula	C5H11O7P	214.11040
chebi:127408				1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-10-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		554.660	C28H34N4O6S	InChI=1S/C28H34N4O6S/c1-18-15-32(19(2)17-33)27(34)22-12-8-14-24(30-39(4,36)37)26(22)38-25(18)16-31(3)28(35)29-23-13-7-10-20-9-5-6-11-21(20)23/h5-14,18-19,25,30,33H,15-17H2,1-4H3,(H,29,35)/t18-,19-,25-/m1/s1	ZCTHAUMPHRHCFX-MPCDZSKCSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO				lincs	LSM-38966;	;formula	C28H34N4O6S
chebi:17641		chebi:11181	chebi:18951	chebi:553		1,6-dihydroxy-5-methylcyclohexa-2,4-dienecarboxylic acid		1,6-dihydroxy-5-methylcyclohexa-2,4-diene-1-carboxylic acid	C8H10O4	1,2-dihydroxy-3-methylcyclohexa-3,5-dienecarboxylate	AXRMZRLNCOVFJZ-UHFFFAOYSA-N	1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate	1,6-dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate	CC1=CC=CC(O)(C1O)C(O)=O	1,2-Dihydroxy-3-methylcyclohexa-3,5-dienecarboxylate	InChI=1S/C8H10O4/c1-5-3-2-4-8(12,6(5)9)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)	170.16260		chebi:23468		um-bbd_compid	c0244;	;kegg	C06720;	;formula	C8H10O4
chebi:133051				[Hyp(3)]-bradykinin		InChI=1S/C50H73N15O12/c51-32(15-7-19-56-49(52)53)45(73)64-22-10-18-38(64)47(75)65-27-31(67)25-39(65)43(71)58-26-40(68)59-34(23-29-11-3-1-4-12-29)41(69)62-36(28-66)46(74)63-21-9-17-37(63)44(72)61-35(24-30-13-5-2-6-14-30)42(70)60-33(48(76)77)16-8-20-57-50(54)55/h1-6,11-14,31-39,66-67H,7-10,15-28,51H2,(H,58,71)(H,59,68)(H,60,70)(H,61,72)(H,62,69)(H,76,77)(H4,52,53,56)(H4,54,55,57)/t31-,32+,33+,34+,35+,36+,37+,38+,39+/m1/s1	bradykinin hydroxy-pro(3)	Bradykinin, hydroxy-pro(3)	1076.210	C(=N)(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(N[C@H](C(O)=O)CCCNC(=N)N)=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)C[C@H](C2)O)=O)CCC1)N)N	3-(L-4-Hydroxyproline)bradykinin	Arg-3-hyp-bradykinin	JXRLHZCEMXTCBN-DIBGMJQNSA-N	L-arginyl-L-prolyl-(4R)-4-hydroxy-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-L-phenylalanyl-L-arginine	Hydroxy-pro(3)-bradykinin	3-Hydroxy-pro-bradykinin	Arg-Pro-Hyp-Gly-Phe-Ser-Pro-Phe-Arg	Bradykinin hydroxyproline	Hydroxyproline(3)-bradykinin	L-Arg-L-Pro-L-Hyp-Gly-L-Phe-L-Ser-L-Pro-L-Phe-L-Arg	C50H73N15O12		chebi:25676	chebi:25905		cas	37642-65-2;	;hmdb	HMDB11728;	;reaxys	8471700	24161146;	;formula	C50H73N15O12;	;pmid	2156727
chebi:28299		chebi:26478	chebi:8702		quercetin 3-O-beta-D-glucofuranoside		2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one	Isotrifoliin	464.37630	InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucofuranoside	3,3',4',5,7-Pentahydroxyflavone 3-beta-D-glucofuranoside	C21H20O12	Quercetin 3-O-glucoside	[H][C@@]1(O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O)[C@H](O)CO	Isoquercitroside	OPJZLUXFQFQYAI-GNPVFZCLSA-N	Isoquercitrin		chebi:22798		cas	21637-25-2;	;kegg	C05623;	;reaxys	1444784;	;formula	C21H20O12
chebi:73471				3-alpha-D-glucuronosyl-2-palmitoyl-1-stearoyl-sn-glycerol		C43H80O11	alpha-GlcA-DAG (C18:0/C16:0) from Mycobacterium smegmatis	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)OC(=O)CCCCCCCCCCCCCCC	InChI=1S/C43H80O11/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)51-33-35(34-52-43-40(48)38(46)39(47)41(54-43)42(49)50)53-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h35,38-41,43,46-48H,3-34H2,1-2H3,(H,49,50)/t35-,38+,39+,40-,41+,43+/m1/s1	MWMJZUXIQSJZGX-ZUDBAVPRSA-N	773.08870	alpha-GlcA-DAG (C18:0/C16:0)	(2S)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl alpha-D-glucopyranosiduronic acid	(2S)-2-(palmitoyloxy)-3-(stearoyloxy)propyl alpha-D-glucopyranosiduronic acid				pmid	21666690;	;formula	C43H80O11
chebi:114303				2-[[6-amino-2-(4-methoxyanilino)-5-nitro-4-pyrimidinyl]amino]ethanol		C13H16N6O4	MIQPRJLDVRECPY-UHFFFAOYSA-N	COC1=CC=C(C=C1)NC2=NC(=C(C(=N2)NCCO)[N+](=O)[O-])N	InChI=1S/C13H16N6O4/c1-23-9-4-2-8(3-5-9)16-13-17-11(14)10(19(21)22)12(18-13)15-6-7-20/h2-5,20H,6-7H2,1H3,(H4,14,15,16,17,18)	320.304		chebi:51683		lincs	LSM-25763;	;formula	C13H16N6O4
chebi:109892				1-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C29H35N3O5S/c1-20-10-12-23(13-11-20)24-14-15-28-26(16-24)37-27(21(2)17-32(22(3)19-33)38(28,35)36)18-31(4)29(34)30-25-8-6-5-7-9-25/h5-16,21-22,27,33H,17-19H2,1-4H3,(H,30,34)/t21-,22+,27+/m0/s1	537.672	SOAPYNAROURGPA-OREGWCPLSA-N	C29H35N3O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO				lincs	LSM-21320;	;formula	C29H35N3O5S
chebi:104152				LSM-15511		InChI=1S/C7H15N4/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h2-7H2,1H3/q+1	C7H15N4	C[N+]12CN3CN(C1)CN(C3)C2	155.221	ZWRDTZZCWMQVJM-UHFFFAOYSA-N				lincs	LSM-15511;	;formula	C7H15N4
chebi:91385				LSM-1112		YFNWWNRZJGMDBR-LJQANCHMSA-N	C22H25N7O2	CN1C=C(C=N1)C2=NC3=C4C2=CNNC(=O)C4=CC(=C3)NC(=O)[C@@H](C5CCCCC5)N	419.480	InChI=1S/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,24H,2-6,23H2,1H3,(H,26,31)(H,28,30)/t19-/m1/s1		chebi:22475		lincs	LSM-1112;	;formula	C22H25N7O2
chebi:76101				(S)-laudanine		C20H25NO4	InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m0/s1	343.41680	COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(OC)cc23)cc1O	(+)-laudanine	MPYHGNAJOKCMAQ-INIZCTEOSA-N	5-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-methoxyphenol		chebi:76103		pmid	15353584;	;reaxys	96361;	;formula	C20H25NO4;	;metacyc	CPD-8924
chebi:112043				N-[(5R,6S,9R)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C25H39N3O6S	509.661	InChI=1S/C25H39N3O6S/c1-17-14-28(24(29)19-9-7-6-8-10-19)18(2)16-34-22-13-20(26-35(5,31)32)11-12-21(22)25(30)27(3)15-23(17)33-4/h11-13,17-19,23,26H,6-10,14-16H2,1-5H3/t17-,18+,23-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCCCC3	JGDPUHQSCGHVAS-IXFSTUDKSA-N		chebi:24995		lincs	LSM-23456;	;formula	C25H39N3O6S
chebi:35013				thiodiacetic acid sulfoxide		InChI=1S/C4H6O5S/c5-3(6)1-10(9)2-4(7)8/h1-2H2,(H,5,6)(H,7,8)	OC(=O)CS(=O)CC(O)=O	C4H6O5S	AUKDKWLCVXCCBN-UHFFFAOYSA-N	Thiodiacetic acid sulfoxide	166.154		chebi:35692		cas	33388-14-6;	;kegg	C14873;	;formula	C4H6O5S
chebi:132128				3-farnesyl-6-hydroxy-2,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylic acid		InChI=1S/C25H36O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-25(7)20(6)21(24(28)29)22(26)19(5)23(25)27/h10,12,14,26H,8-9,11,13,15H2,1-7H3,(H,28,29)/b17-12+,18-14+	C25H36O4	C1(C(C(=C(C(=C1C)O)C(=O)O)C)(C/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)C)=O	BAJLPQKQXYOBIY-NXGXIAAHSA-N	6-hydroxy-2,3,5-trimethyl-4-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-1,5-diene-1-carboxylic acid	400.552		chebi:33823	chebi:35952	chebi:36130	chebi:35969	chebi:79020	chebi:51689		pmid	23116177;	;formula	C25H36O4
chebi:23064				cephalosporanic acid		(6R)-3-[(acetyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	YGBFLZPYDUKSPT-MRVPVSSYSA-N	[H][C@@]12CC(=O)N1C(C(O)=O)=C(COC(C)=O)CS2	InChI=1S/C10H11NO5S/c1-5(12)16-3-6-4-17-8-2-7(13)11(8)9(6)10(14)15/h8H,2-4H2,1H3,(H,14,15)/t8-/m1/s1	C10H11NO5S	257.26408		chebi:23066		formula	C10H11NO5S
chebi:96898				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C24H37N5O3/c1-18-7-9-21(10-8-18)13-27(4)15-23-19(2)12-29(20(3)16-30)24(31)6-5-11-28-14-22(17-32-23)25-26-28/h7-10,14,19-20,23,30H,5-6,11-13,15-17H2,1-4H3/t19-,20+,23+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C)N=N2)[C@@H](C)CO	C24H37N5O3	443.583	XSAFYGBYABXFOO-QTEQDKRBSA-N		chebi:24995		lincs	LSM-8277;	;formula	C24H37N5O3
chebi:103167				3,5-dichloro-N-[(2S,3S)-4-[[(4-fluoroanilino)-oxomethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzamide		InChI=1S/C24H30Cl2FN3O4/c1-15(12-30(16(2)14-31)24(33)28-21-7-5-20(27)6-8-21)22(34-4)13-29(3)23(32)17-9-18(25)11-19(26)10-17/h5-11,15-16,22,31H,12-14H2,1-4H3,(H,28,33)/t15-,16+,22+/m0/s1	C24H30Cl2FN3O4	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)C(=O)C2=CC(=CC(=C2)Cl)Cl)OC	514.418	IBBRHRMMLVXSHB-WJONJSRFSA-N				lincs	LSM-14512;	;formula	C24H30Cl2FN3O4
chebi:66168				(1R,2R,4S,5S,6R,7S)4,5-epoxygermacra-9Z-en-1,2,6-triol		270.36450	InChI=1S/C15H26O4/c1-8(2)10-6-5-9(3)12(17)11(16)7-15(4)14(19-15)13(10)18/h5,8,10-14,16-18H,6-7H2,1-4H3/b9-5-/t10-,11+,12+,13+,14-,15-/m0/s1	[H][C@@]12O[C@@]1(C)C[C@@H](O)[C@H](O)\\C(C)=C/C[C@@H](C(C)C)[C@H]2O	(1S,2R,3S,5Z,7R,8R,10S)-6,10-dimethyl-3-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-5-ene-2,7,8-triol	UOUMJKKOPWRYPB-QBCLFKMJSA-N	C15H26O4		chebi:32955		reaxys	15769284;	;formula	C15H26O4;	;pmid	15974607
chebi:131544				N-hexacosanoyl-14-methylhexadecasphingosine		Cer (d17:1;3/26:0)	N-hexacosanoyl-14-methylhexadecasphing-4-enine	664.142	N-[(2S,3R,4E)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexacosanamide	InChI=1S/C43H85NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-43(47)44-41(39-45)42(46)37-34-31-28-26-25-27-30-33-36-40(3)5-2/h34,37,40-42,45-46H,4-33,35-36,38-39H2,1-3H3,(H,44,47)/b37-34+/t40?,41-,42+/m0/s1	Cer 43:1;3	LOQLCDSOIWKPER-IFSQWNLZSA-N	C43H85NO3	C(CCCCCC(CC)C)CC\\C=C\\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)CO		chebi:17761		pmid	23894595;	;formula	C43H85NO3
chebi:67522				Turnagainolide A		556.69360	InChI=1S/C30H44N4O6/c1-8-19(6)26-29(38)33-25(18(4)5)30(39)40-22(15-14-21-12-10-9-11-13-21)16-23(35)32-24(17(2)3)28(37)31-20(7)27(36)34-26/h9-15,17-20,22,24-26H,8,16H2,1-7H3,(H,31,37)(H,32,35)(H,33,38)(H,34,36)/b15-14+/t19-,20+,22-,24-,25-,26-/m0/s1	C30H44N4O6	CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)C[C@@H](OC(=O)[C@@H](NC1=O)C(C)C)\\C=C\\c1ccccc1)C(C)C	SMWGFJCKWZCJNQ-VTKBYMJVSA-N		chebi:35213		pmid	21539394;	;formula	C30H44N4O6
chebi:106945				4,4,4-trifluoro-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		ZPGALQDMRVAORJ-UECWXEIQSA-N	InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)41(5,37)38/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19+,20+,24+/m0/s1	609.701	C27H42F3N3O7S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C		chebi:24995		lincs	LSM-18299;	;formula	C27H42F3N3O7S
chebi:113676				1-(4-fluorophenyl)-3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		MLGOEVOOOJSBLY-DMPWYTOCSA-N	InChI=1S/C24H31FN4O6S/c1-15-12-29(16(2)14-30)23(31)20-11-19(27-24(32)26-18-7-5-17(25)6-8-18)9-10-21(20)35-22(15)13-28(3)36(4,33)34/h5-11,15-16,22,30H,12-14H2,1-4H3,(H2,26,27,32)/t15-,16+,22-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	C24H31FN4O6S	522.592				lincs	LSM-25108;	;formula	C24H31FN4O6S
chebi:9168		chebi:45276	chebi:67812		sirolimus		Rapamune	(-)-Rapamycin	rapamycin	(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone	Antibiotic AY 22989	C51H79NO13	sirolimusum	[H][C@]1(CC[C@@H](O)[C@@H](C1)OC)C[C@@H](C)[C@]1([H])CC(=O)[C@H](C)\\C=C(C)\\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\\C=C\\C=C\\C=C(C)\\[C@H](C[C@]2([H])CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@@]2([H])C(=O)O1)OC	QFJCIRLUMZQUOT-HPLJOQBZSA-N	Sirolimus	sirolimus	914.17190	(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-{(2S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0(4,9)]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone	InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1		chebi:35681	chebi:24995	chebi:25106	chebi:25698	chebi:3992		wikipedia	Rapamycin;	;pdbechem	RAP;	;kegg	C07909	D00753;	;hmdb	HMDB15015;	;formula	C51H79NO13;	;lipid_maps_instance	LMPK06000003;	;cas	53123-88-9;	;drugbank	DB00877;	;pmid	22981852	22984623	22960739;	;knapsack	C00018055;	;reaxys	5848501
chebi:131766				(8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate(4-)		(8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate	InChI=1S/C10H16N5O14P3/c11-9-13-5-3(6(17)14-9)12-8-10(18)2(27-7(4(10)16)15(5)8)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,4,7-8,12,16,18H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/p-4/t2-,4+,7-,8+,10+/m1/s1	HRBCPXBJAWPPIC-FLISOKMQSA-J	C10H12N5O14P3	519.149	N1C(C2=C(N=C1N)N3[C@](N2)([C@]4([C@H]([C@H]3O[C@@H]4COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])O)O)[H])=O				metacyc	CPD-19179;	;formula	C10H12N5O14P3;	;pmid	25941396
chebi:73256				gibberellin A9 methyl ester		C20H26O4	methyl 1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate	methyl (1R,4aR,4bR,7R,9aR,10S,10aR)-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylate	O-methyl gibberellin A9	GKRMJALKMNRHGF-WARWBDHMSA-N	methyl gibberellin A9	InChI=1S/C20H26O4/c1-11-9-19-10-12(11)5-6-13(19)20-8-4-7-18(2,17(22)24-20)15(20)14(19)16(21)23-3/h12-15H,1,4-10H2,2-3H3/t12-,13-,14-,15-,18-,19+,20-/m1/s1	GA9 methyl ester	330.41800	methyl GA9	[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(=O)OC)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O	MeGA9		chebi:73268	chebi:25000	chebi:25248		agr	IND85055654;	;pmid	17220201;	;metacyc	CPD-12331;	;formula	C20H26O4;	;reaxys	8289595
chebi:60945				alpha-D-GalpNAc-(1->4)-D-GlcpNAc		(GalNAc)1 (GlcNAc)1	C16H28N2O11	CDOJPCSDOXYJJF-BHKGJTDZSA-N	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	GalNAc-alpha1,4GlcNAc	424.40030	alpha-D-GalNAc-(1->4)-D-GlcNAc	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	alpha-D-N-acetylgalactosaminyl-(1->4)-D-N-acetylglucosamine	2-acetamido-4-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-2-deoxy-D-glucopyranose	InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14-,15?,16-/m1/s1				kegg	G03576;	;pmid	17991151;	;formula	C16H28N2O11
chebi:65175				beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc6S		beta-D-Gal3S-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc6S	C20H35NO21S2	QIUAWXQXJLOJLR-KGGMAGTISA-N	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[3-O-sulfo-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranose	alpha-L-fucosyl-(1->3)-[3-O-sulfo-beta-D-galactosyl-(1->4)]-6-O-sulfo-N-acetyl-D-glucosamine	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	689.61600	alpha-L-fucopyranosyl-(1->3)-[3-O-sulfo-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranose	InChI=1S/C20H35NO21S2/c1-5-10(24)12(26)13(27)19(37-5)41-16-9(21-6(2)23)18(29)38-8(4-36-43(30,31)32)15(16)40-20-14(28)17(42-44(33,34)35)11(25)7(3-22)39-20/h5,7-20,22,24-29H,3-4H2,1-2H3,(H,21,23)(H,30,31,32)(H,33,34,35)/t5-,7+,8+,9+,10+,11-,12+,13-,14+,15+,16+,17-,18?,19-,20-/m0/s1	[3OSO3]Galbeta1-4[Fucalpha1-3][6OSO3]GlcNAc		chebi:37909		pmid	19443021;	;formula	C20H35NO21S2
chebi:113021				2-chloro-5-[[[[(3,5-dimethoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid		394.831	InChI=1S/C17H15ClN2O5S/c1-24-11-5-9(6-12(8-11)25-2)15(21)20-17(26)19-10-3-4-14(18)13(7-10)16(22)23/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,26)	C17H15ClN2O5S	BDWJQTNJPVRXKT-UHFFFAOYSA-N	COC1=CC(=CC(=C1)C(=O)NC(=S)NC2=CC(=C(C=C2)Cl)C(=O)O)OC				lincs	LSM-24431;	;formula	C17H15ClN2O5S
chebi:7621				norajmaline		InChI=1S/C19H24N2O2/c1-2-9-10-7-13-16-19(11-5-3-4-6-12(11)20-16)8-14(15(10)17(19)22)21(13)18(9)23/h3-6,9-10,13-18,20,22-23H,2,7-8H2,1H3/t9-,10-,13-,14-,15-,16-,17+,18+,19+/m0/s1	22-norajmalan-17alpha,21alpha-diol	C19H24N2O2	HIOAYNMZFIHQNS-DEKAJGEMSA-N	Norajmaline	312.40610	[H][C@@]12[C@H]3C[C@]4([H])N([C@H](O)[C@H]3CC)[C@H]1C[C@@]1([C@@H]2O)c2ccccc2N[C@@]41[H]		chebi:35681	chebi:73080		kegg	C11810;	;metacyc	CPD-4241;	;formula	C19H24N2O2;	;pmid	6471882
chebi:110336				2-[(1S,3S,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		InChI=1S/C19H28N2O4/c1-4-7-20-18(23)10-13-9-15-14-8-12(21(2)3)5-6-16(14)25-19(15)17(11-22)24-13/h5-6,8,13,15,17,19,22H,4,7,9-11H2,1-3H3,(H,20,23)/t13-,15+,17-,19-/m0/s1	OCZIBHZIBGZVHV-PZFZOXMESA-N	CCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)N(C)C	348.437	C19H28N2O4				lincs	LSM-21785;	;formula	C19H28N2O4
chebi:127314				N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		C32H46FN3O6S	619.790	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4CC4	InChI=1S/C32H46FN3O6S/c1-22-18-36(23(2)21-37)32(38)29-17-27(34-43(39,40)28-13-10-26(33)11-14-28)12-15-30(29)42-24(3)7-5-6-16-41-31(22)20-35(4)19-25-8-9-25/h10-15,17,22-25,31,34,37H,5-9,16,18-21H2,1-4H3/t22-,23-,24-,31+/m0/s1	RTHCXGNRZPZERE-ILSPQUDCSA-N		chebi:24995		lincs	LSM-38873;	;formula	C32H46FN3O6S
chebi:95308				LSM-6660		438.932	C22H19ClN4O2S	C1CSC2=NC3=C(C(=O)N21)N(C4=CC=CC=C43)CC(=O)NCCC5=CC=C(C=C5)Cl	OZOKYDMSYSVHFY-UHFFFAOYSA-N	InChI=1S/C22H19ClN4O2S/c23-15-7-5-14(6-8-15)9-10-24-18(28)13-27-17-4-2-1-3-16(17)19-20(27)21(29)26-11-12-30-22(26)25-19/h1-8H,9-13H2,(H,24,28)				lincs	LSM-6660;	;formula	C22H19ClN4O2S
chebi:102522				2-[(2R,4aS,12aR)-8-[[(2-chloroanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(4-morpholinyl)propyl]acetamide		600.107	MRBZRZGKCPBOJB-UDZXTKBFSA-N	InChI=1S/C30H38ClN5O6/c1-35-25-9-8-21(18-28(37)32-11-4-12-36-13-15-40-16-14-36)42-27(25)19-41-26-10-7-20(17-22(26)29(35)38)33-30(39)34-24-6-3-2-5-23(24)31/h2-3,5-7,10,17,21,25,27H,4,8-9,11-16,18-19H2,1H3,(H,32,37)(H2,33,34,39)/t21-,25+,27+/m1/s1	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4Cl)CC(=O)NCCCN5CCOCC5	C30H38ClN5O6				lincs	LSM-13870;	;formula	C30H38ClN5O6
chebi:105402				10H-phenanthro[9,10-g]pteridine-11,13-dione		C1=CC=C2C(=C1)C3=CC=CC=C3C4=C2N=C5C(=N4)NC(=O)NC5=O	InChI=1S/C18H10N4O2/c23-17-15-16(21-18(24)22-17)20-14-12-8-4-2-6-10(12)9-5-1-3-7-11(9)13(14)19-15/h1-8H,(H2,20,21,22,23,24)	314.298	BKGOEQARIFRUQI-UHFFFAOYSA-N	C18H10N4O2		chebi:30527		lincs	LSM-16765;	;formula	C18H10N4O2
chebi:75257				1-O-(alk-1-enyl)-2-palmitoyl-sn-glycero-3-phosphoethanolamine zwitterion		CCCCCCCCCCCCCCCC(=O)O[C@H](COC=C[*])COP([O-])(=O)OCC[NH3+]	C23H45NO7PR	1-O-(alk-1-enyl)-2-hexadecanoyl-sn-glycero-3-phosphatidylethanolamine zwitterion	1-O-(alk-1-enyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion	1-O-(alk-1-enyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine		chebi:60260		formula	C23H45NO7PR
chebi:118382				2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(1-methyl-4-imidazolyl)sulfonylamino]-2-oxanyl]-N-(4-phenylphenyl)acetamide		FWLXELJMTMEYKB-BDTNDASRSA-N	484.570	InChI=1S/C24H28N4O5S/c1-28-14-24(25-16-28)34(31,32)27-21-12-11-20(33-22(21)15-29)13-23(30)26-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,14,16,20-22,27,29H,11-13,15H2,1H3,(H,26,30)/t20-,21+,22-/m0/s1	CN1C=C(N=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	C24H28N4O5S				lincs	LSM-29831;	;formula	C24H28N4O5S
chebi:105627				LSM-16990		C24H24N4O2S	432.540	InChI=1S/C24H24N4O2S/c1-15-5-4-6-16(13-15)28-14-25-20-19-17-7-2-3-8-18(17)22(27-9-11-30-12-10-27)26-23(19)31-21(20)24(28)29/h4-6,13-14H,2-3,7-12H2,1H3	CKZBWBMCWZUAQA-UHFFFAOYSA-N	CC1=CC(=CC=C1)N2C=NC3=C(C2=O)SC4=NC(=C5CCCCC5=C34)N6CCOCC6				lincs	LSM-16990;	;formula	C24H24N4O2S
chebi:49140				2-deoxy-2-fluorohexopyranose		182.14694	OCC1OC(O)C(F)C(O)C1O	2-deoxy-2-fluorohexopyranose	InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2	ZCXUVYAZINUVJD-UHFFFAOYSA-N	3-fluoro-6-(hydroxymethyl)tetrahydro-2H-pyran-2,4,5-triol	C6H11FO5		chebi:49139		formula	C6H11FO5
chebi:127273				(6S,7R,8R)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-(1-oxo-2-phenylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		FCIZOZRMZMLHQR-ONBPZOJHSA-N	InChI=1S/C27H25FN2O3/c28-22-12-10-20(11-13-22)19-6-8-21(9-7-19)27-23-15-29(16-26(33)30(23)24(27)17-31)25(32)14-18-4-2-1-3-5-18/h1-13,23-24,27,31H,14-17H2/t23-,24+,27-/m1/s1	C27H25FN2O3	C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C5=CC=C(C=C5)F	444.498				lincs	LSM-38833;	;formula	C27H25FN2O3
chebi:61841				beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc		707.62960	InChI=1S/C26H45NO21/c1-6(31)27-11-14(34)22(48-26-19(39)16(36)13(33)8(3-29)45-26)10(43-23(11)41)5-42-24-20(40)17(37)21(9(4-30)46-24)47-25-18(38)15(35)12(32)7(2-28)44-25/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+/m1/s1	NKDXVGUGPOTQDO-IYQBHQFISA-N	C26H45NO21	beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O				pmid	18678667;	;formula	C26H45NO21
chebi:67414				(2R,3S,4R)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol		C28H38O13	COc1cc(cc(OC)c1O)[C@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO)Cc2cc(OC)c(O)c(OC)c12	582.59350	[(1R,2S,3R)-7-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydro-2-naphthalenyl]methyl beta-D-glucopyranoside	PQQRNPDHSJDAGV-BNJSROQMSA-N	InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15+,19+,20-,23+,25-,26+,28+/m0/s1				pmid	21500777;	;formula	C28H38O13
chebi:20414		chebi:34426		4-hydroxymethylsalicylaldehyde		4-Hydroxymethylsalicylaldehyde	C8H8O3	[H]C(=O)c1ccc(CO)cc1O	InChI=1S/C8H8O3/c9-4-6-1-2-7(5-10)8(11)3-6/h1-3,5,9,11H,4H2	2-hydroxy-4-(hydroxymethyl)benzaldehyde	152.14730	OWAQGWDSFNLJGH-UHFFFAOYSA-N	2-Hydroxy-4-hydroxymethyl-benzaldehyde		chebi:22698	chebi:33857		cas	156605-23-1;	;um-bbd_compid	c0710;	;kegg	C14108;	;reaxys	10335648;	;formula	C8H8O3
chebi:87073				naphthol green B		D and C Green 1	C30H15FeN3Na3O15S3	C.I. 10020	iron(3+) sodium 5-(oxidoimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonate (1/3/3)	Ext D and C Green No. 1	InChI=1S/3C10H7NO5S.Fe.3Na/c3*12-9-4-1-6-5-7(17(14,15)16)2-3-8(6)10(9)11-13;;;;/h3*1-5,13H,(H,14,15,16);;;;/q;;;+3;3*+1/p-6	C.I. Pigment Green 12	Naphthol Green	NSC 9830	C.I. Acid Green 1	878.46100	ZHHKVLCBIBQGKO-UHFFFAOYSA-H	[Na+].[Na+].[Na+].[Fe+3].[O-]N=C1C(=O)C=Cc2cc(ccc12)S([O-])(=O)=O.[O-]N=C1C(=O)C=Cc2cc(ccc12)S([O-])(=O)=O.[O-]N=C1C(=O)C=Cc2cc(ccc12)S([O-])(=O)=O				wikipedia	Naphthol_Green_B;	;cas	19381-50-1;	;formula	C30H15FeN3Na3O15S3
chebi:75395				2''-O-(4-sinapoylarabinosyl)isoscoparin		InChI=1S/C38H40O19/c1-50-21-10-16(5-6-17(21)40)20-11-18(41)28-22(54-20)12-19(42)29(33(28)47)36-37(34(48)31(45)25(13-39)56-36)57-38-35(49)32(46)26(14-53-38)55-27(43)7-4-15-8-23(51-2)30(44)24(9-15)52-3/h4-12,25-26,31-32,34-40,42,44-49H,13-14H2,1-3H3/b7-4+/t25-,26+,31-,32+,34+,35-,36+,37-,38+/m1/s1	(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-2-O-{4-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-alpha-L-arabinopyranosyl}-D-glucitol	YOFXNYRWIIFBRE-QOLNKJPBSA-N	800.71280	4'''-sinapoylisoscoparin 2''-O-arabinoside	sinapoylisoscoparin 2''-O-arabinoside	C38H40O19	COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](OC(=O)\\C=C\\c4cc(OC)c(O)c(OC)c4)[C@H](O)[C@H]3O)c(O)cc2o1		chebi:25401	chebi:36087		formula	C38H40O19
chebi:31352				Carbetapentane citrate		C20H31NO3.C6H8O7	Pentoxyverine citrate	Carbetapentane citrate				cas	23142-01-0;	;kegg	D01260;	;formula	C20H31NO3.C6H8O7
chebi:70636				S-(+)-N-methylcorydine		356.43540	NSFLIOJSGZVAPX-AWEZNQCLSA-O	C21H26NO4	[H][C@@]12Cc3ccc(OC)c(OC)c3-c3c(O)c(OC)cc(CC[N+]1(C)C)c23	InChI=1S/C21H25NO4/c1-22(2)9-8-13-11-16(25-4)20(23)19-17(13)14(22)10-12-6-7-15(24-3)21(26-5)18(12)19/h6-7,11,14H,8-10H2,1-5H3/p+1/t14-/m0/s1	(+)-(8S)-2,13,14-trimethoxy-7,7-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-7-ium-1-ol				formula	C21H26NO4
chebi:81635				Benzo[a]pyrene-cis-11,12-dihydrodiol		SGHZUKBSLLOHPU-UXHICEINSA-N	InChI=1S/C20H14O2/c21-19-15-7-3-5-11-8-9-13-10-12-4-1-2-6-14(12)18(20(19)22)17(13)16(11)15/h1-10,19-22H/t19-,20+/m1/s1	286.32400	C20H14O2	O[C@H]1[C@@H](O)c2c3ccccc3cc3ccc4cccc1c4c23		chebi:25962		cas	64283-13-2;	;kegg	C18284;	;formula	C20H14O2
chebi:116763				N-(4-chlorophenyl)-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)thio]propanamide		C1=CC(=CC=C1NC(=O)CCSC2=NN=C(O2)C3=CC=NC=C3)Cl	ZAYBSMBHEHVNSU-UHFFFAOYSA-N	C16H13ClN4O2S	InChI=1S/C16H13ClN4O2S/c17-12-1-3-13(4-2-12)19-14(22)7-10-24-16-21-20-15(23-16)11-5-8-18-9-6-11/h1-6,8-9H,7,10H2,(H,19,22)	360.820		chebi:13248		lincs	LSM-28215;	;formula	C16H13ClN4O2S
chebi:96221				N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-(1-piperidinyl)propanamide		C28H42N4O4	VKSOWNIUNHUMMN-OTNCWRBYSA-N	CCCC#CC1=CC2=C(N=C1)O[C@@H]([C@@H](CN(C2=O)[C@@H](C)CO)C)CN(C)C(=O)CCN3CCCCC3	InChI=1S/C28H42N4O4/c1-5-6-8-11-23-16-24-27(29-17-23)36-25(21(2)18-32(28(24)35)22(3)20-33)19-30(4)26(34)12-15-31-13-9-7-10-14-31/h16-17,21-22,25,33H,5-7,9-10,12-15,18-20H2,1-4H3/t21-,22+,25-/m1/s1	498.659				lincs	LSM-7600;	;formula	C28H42N4O4
chebi:84487				N-oleoylsphingosine-1-phosphocholine		InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b21-20-,34-32+/t39-,40+/m0/s1	729.06540	N-(9Z-octadecenoyl)-sphing-4-enine-1-phosphocholine	C41H81N2O6P	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\\C=C/CCCCCCCC	SM(d18:1/18:1(9Z))	N-(9Z-octadecenoyl)-sphingosine-1-phosphocholine	NBEADXWAAWCCDG-QDDWGVBQSA-N		chebi:85593		hmdb	HMDB12101;	;formula	C41H81N2O6P;	;lipid_maps_instance	LMSP03010029
chebi:81468				5alpha-Dihydrodeoxycorticosterone		C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO	C21H32O3	Allopregnane-21-ol-3,20-dione	InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15-,16-,17-,18+,20-,21-/m0/s1	332.47700	5alpha-Pregnan-21-ol-3,20-dione	USPYDUPOCUYHQL-KVHKMPIWSA-N				cas	298-36-2;	;kegg	C18040;	;formula	C21H32O3
chebi:27049		chebi:29740		(2E)-5-isopropyl-2-methylhexa-2,5-dienal		152.23340	trans-2-Methyl-5-isopropylhexa-2,5-dienal	CC(C)C(=C)C\\C=C(/C)C=O	C10H16O	KDMDLRXLBMMBSU-WEVVVXLNSA-N	InChI=1S/C10H16O/c1-8(2)10(4)6-5-9(3)7-11/h5,7-8H,4,6H2,1-3H3/b9-5+		chebi:24551		cas	112077-94-8;	;kegg	C11942;	;reaxys	13191996;	;formula	C10H16O
chebi:51378				1,3-dimethylimidazol-2-ylidene		96.13050	1,3-dimethyl-1,3-dihydro-2H-imidazol-2-ylidene	InChI=1S/C5H8N2/c1-6-3-4-7(2)5-6/h3-4H,1-2H3	CN1[C]N(C)C=C1	C5H8N2	PQVRXLRYFUEHNQ-UHFFFAOYSA-N				beilstein	5424330;	;gmelin	814508;	;formula	C5H8N2
chebi:122005				N-(5-acetyl-4-methyl-2-thiazolyl)-2-methylpropanamide		C10H14N2O2S	CC1=C(SC(=N1)NC(=O)C(C)C)C(=O)C	InChI=1S/C10H14N2O2S/c1-5(2)9(14)12-10-11-6(3)8(15-10)7(4)13/h5H,1-4H3,(H,11,12,14)	ANFXSJDPGZAMEP-UHFFFAOYSA-N	226.297				lincs	LSM-33448;	;formula	C10H14N2O2S
chebi:111234				4-(carbamoylamino)benzoic acid [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] ester		QHHAGKKNDWKSAB-UHFFFAOYSA-N	C23H20ClN3O4	InChI=1S/C23H20ClN3O4/c1-14-7-10-18(13-19(14)24)26-21(28)20(15-5-3-2-4-6-15)31-22(29)16-8-11-17(12-9-16)27-23(25)30/h2-13,20H,1H3,(H,26,28)(H3,25,27,30)	437.876	CC1=C(C=C(C=C1)NC(=O)C(C2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)NC(=O)N)Cl		chebi:36054		lincs	LSM-22690;	;formula	C23H20ClN3O4
chebi:112198				5-methyl-3-[(4-pentoxyphenyl)methylthio]-1H-1,2,4-triazole		C15H21N3OS	InChI=1S/C15H21N3OS/c1-3-4-5-10-19-14-8-6-13(7-9-14)11-20-15-16-12(2)17-18-15/h6-9H,3-5,10-11H2,1-2H3,(H,16,17,18)	291.413	OBWLWVWUWCTMNJ-UHFFFAOYSA-N	CCCCCOC1=CC=C(C=C1)CSC2=NNC(=N2)C		chebi:35618		lincs	LSM-23610;	;formula	C15H21N3OS
chebi:132238				iron(III) nitrilotriacetate		FXDLIMJMHVKXAR-UHFFFAOYSA-K	iron-nitrilotriacetate chelate	iron-nitrilotriacetic acid chelate	243.960	ferric nitrilotriacetate	C6H6FeNO6	[2,2',2''-nitrilotriacetato-kappaO(3-)]iron	(N,N-bis(carboxymethyl)glycinato(3-)-N,OO,O',OO')iron	InChI=1S/C6H9NO6.Fe/c8-4(9)1-7(2-5(10)11)3-6(12)13;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);/q;+3/p-3	iron nitrilotriacetate	iron(3+) 2,2',2''-nitrilotriacetate	C1C(O[Fe]2OC(CN1CC(O2)=O)=O)=O	iron(3+) NTA				cas	16448-54-7;	;pmid	23727425	25904316	24024952	23863956	25724684	26982615;	;formula	C6H6FeNO6
chebi:52610				2-(2-hydroxybenzoyl)hydrazinecarboxamide		BDFHGBSRSRDAFV-UHFFFAOYSA-N	C8H9N3O3	N-acylaminosalicylhydrazide	1-(2-hydroxybenzoyl)semicarbazide	2-(2-hydroxybenzoyl)hydrazinecarboxamide	195.17540	N-acylaminosalicylhydrazidate	H3amshz	InChI=1S/C8H9N3O3/c9-8(14)11-10-7(13)5-3-1-2-4-6(5)12/h1-4,12H,(H,10,13)(H3,9,11,14)	NC(=O)NNC(=O)c1ccccc1O	N-acylaminosalicylhydrazine		chebi:35363		beilstein	2696048;	;formula	C8H9N3O3
chebi:72480				6-bromoharminium(1+)		6-bromo-7-methoxy-1-methyl-9H-beta-carbolin-2-ium	YRYJSDPQWKIQRL-UHFFFAOYSA-O	292.15100	InChI=1S/C13H11BrN2O/c1-7-13-8(3-4-15-7)9-5-10(14)12(17-2)6-11(9)16-13/h3-6,16H,1-2H3/p+1	COc1cc2[nH]c3c(C)[nH+]ccc3c2cc1Br	C13H12BrN2O				formula	C13H12BrN2O
chebi:51073				cis-2-styrylquinoline		InChI=1S/C17H13N/c1-2-6-14(7-3-1)10-12-16-13-11-15-8-4-5-9-17(15)18-16/h1-13H/b12-10-	c1ccc(cc1)\\C=C/c1ccc2ccccc2n1	2-[(Z)-2-phenylethenyl]quinoline	C17H13N	RLGKSXCGHMXELQ-BENRWUELSA-N	231.29186		chebi:51071		beilstein	1425547;	;formula	C17H13N
chebi:31350				carbazochrome sodium sulfonate		C10H11N4O5S.Na	Carbazochrome sodium sulfonate		chebi:33554		cas	51460-26-5;	;kegg	D01525;	;formula	C10H11N4O5S.Na
chebi:102024				2-[(2R,4aS,12aS)-8-[[(2-fluoroanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4F)CC(=O)NCCC5=CC=NC=C5	InChI=1S/C30H32FN5O5/c1-36-25-8-7-21(17-28(37)33-15-12-19-10-13-32-14-11-19)41-27(25)18-40-26-9-6-20(16-22(26)29(36)38)34-30(39)35-24-5-3-2-4-23(24)31/h2-6,9-11,13-14,16,21,25,27H,7-8,12,15,17-18H2,1H3,(H,33,37)(H2,34,35,39)/t21-,25+,27-/m1/s1	561.605	KLEFMXRWIUTPPC-NKPLSRDGSA-N	C30H32FN5O5				lincs	LSM-13385;	;formula	C30H32FN5O5
chebi:118259				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3-oxanyl]cyclopropanecarboxamide		C18H25N3O4	InChI=1S/C18H25N3O4/c22-11-16-15(21-18(24)13-1-2-13)4-3-14(25-16)9-17(23)20-10-12-5-7-19-8-6-12/h5-8,13-16,22H,1-4,9-11H2,(H,20,23)(H,21,24)/t14-,15-,16+/m1/s1	347.409	JWFDGUDYVUNEGC-OAGGEKHMSA-N	C1C[C@H]([C@@H](O[C@H]1CC(=O)NCC2=CC=NC=C2)CO)NC(=O)C3CC3				lincs	LSM-29708;	;formula	C18H25N3O4
chebi:75984		chebi:5090		flecainide		N-(2-Piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide	N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide	flecainide	FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC1CCCCN1	C17H20F6N2O3	(+-)-flecainide	Flecaine	414.34270	InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)	flecainidum	DJBNUMBKLMJRSA-UHFFFAOYSA-N	flecainida	CCRIS 313		chebi:35618	chebi:29347		wikipedia	Flecainide;	;lincs	LSM-1297;	;kegg	C07001	D07962;	;hmdb	HMDB15326;	;formula	C17H20F6N2O3;	;cas	54143-55-4;	;drugbank	DB01195;	;pmid	23518212	23714084	23954267	23286974	23329876	24084224	23635804	24019076	23558880	23334259	23410160	23700986	22882363	22913299	23188129	22526215	23756405	23202797	23647896	21029131	23067130	22981658;	;reaxys	500093
chebi:80093				Bleomycin B		1311.33800	C50H72N17O21S2	C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)C(=O)NCCc1nc(cs1)-c1nc(cs1)C(=O)N[*]				kegg	C15775;	;formula	C50H72N17O21S2
chebi:1989				(6R)-5,10-methylenetetrahydrofolic acid		[H][C@]12CNc3nc(N)[nH]c(=O)c3N1CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	5,10-Methylenetetrahydrofolate	457.44020	QYNUQALWYRSVHF-OLZOCXBDSA-N	5,10-methylenetetrahydrofolic acid	N-{4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamic acid	C20H23N7O6	5,10-Methylene-THF	InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13+/m1/s1	(6R)-5,10-Methylenetetrahydrofolate		chebi:20502		beilstein	5467239;	;kegg	C00143;	;formula	C20H23N7O6;	;cas	3432-99-3;	;reaxys	5467239;	;knapsack	C00007250
chebi:110072				2-(dimethylamino)-N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO	LXUHOAUTESRKLV-YCRNBWNJSA-N	C26H36N4O4	468.589	InChI=1S/C26H36N4O4/c1-17-7-9-20(10-8-17)21-11-22-25(27-12-21)34-23(14-29(6)24(32)15-28(4)5)18(2)13-30(26(22)33)19(3)16-31/h7-12,18-19,23,31H,13-16H2,1-6H3/t18-,19+,23+/m0/s1				lincs	LSM-21499;	;formula	C26H36N4O4
chebi:38112				phenylmethanesulfonic acid				chebi:47901		
chebi:98456				1-[(2S,3S,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2,5-difluorophenyl)urea		HBSXUOUHADHDTK-URLQWDBASA-N	C20H25F2N5O3	C1C[C@@H]([C@H](O[C@@H]1CCN2C=C(N=N2)C3CC3)CO)NC(=O)NC4=C(C=CC(=C4)F)F	421.442	InChI=1S/C20H25F2N5O3/c21-13-3-5-15(22)17(9-13)24-20(29)23-16-6-4-14(30-19(16)11-28)7-8-27-10-18(25-26-27)12-1-2-12/h3,5,9-10,12,14,16,19,28H,1-2,4,6-8,11H2,(H2,23,24,29)/t14-,16-,19+/m0/s1				lincs	LSM-9835;	;formula	C20H25F2N5O3
chebi:82265				Propyl isome		CCCOC(=O)C1C(C)Cc2cc3OCOc3cc2C1C(=O)OCCC	C20H26O6	1,2,3,4-Tetrahydro-3-methyl-6,7-methylenebisoxynaphthalene-1,2-dicarboxylic acid dipropyl	UEKQGZQLUMSLNW-UHFFFAOYSA-N	InChI=1S/C20H26O6/c1-4-6-23-19(21)17-12(3)8-13-9-15-16(26-11-25-15)10-14(13)18(17)20(22)24-7-5-2/h9-10,12,17-18H,4-8,11H2,1-3H3	362.41680		chebi:25483		cas	83-59-0;	;kegg	C19145;	;formula	C20H26O6
chebi:82009				Florasulam		COc1ncc(F)c2nc(nn12)S(=O)(=O)Nc1c(F)cccc1F	InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3	C12H8F3N5O3S	QZXATCCPQKOEIH-UHFFFAOYSA-N	359.28400		chebi:35358		cas	145701-23-1;	;kegg	C18850;	;formula	C12H8F3N5O3S
chebi:99506				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CN=CC=C3)C)OC)C	IERCBNABLGDWRK-KHCICDEESA-N	InChI=1S/C27H36N4O5/c1-6-8-25(32)29-21-10-11-22-23(13-21)36-17-19(3)31(26(33)20-9-7-12-28-14-20)15-18(2)24(35-5)16-30(4)27(22)34/h7,9-14,18-19,24H,6,8,15-17H2,1-5H3,(H,29,32)/t18-,19-,24-/m1/s1	496.600	C27H36N4O5		chebi:24995		lincs	LSM-10885;	;formula	C27H36N4O5
chebi:32230				tiotropium bromide hydrate		C19H24BrNO5S2	InChI=1S/C19H22NO4S2.BrH.H2O/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H;1H2/q+1;;/p-1/t11-,12-,13+,16-,17+;;	Tiotropium bromide monohydrate	490.434	[Br-].O([C@H]1C[C@]2([C@@H]3O[C@@H]3[C@](C1)([H])[N+]2(C)C)[H])C(C(C4=CC=CS4)(C=5SC=CC5)O)=O.O	MQLXPRBEAHBZTK-SEINRUQRSA-M	(1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane bromide--water (1/1)	6beta,7beta-Epoxy-3beta-hydroxy-8-methyl-1alphaH,5alphaH-tropanium bromide, di-2-thienylglycolate				wikipedia	Tiotropium_bromide;	;kegg	D01929;	;formula	C19H24BrNO5S2;	;cas	411207-31-3;	;pmid	19281093	20508873	16357953	20856827;	;reaxys	13952485
chebi:50549				(beta-D-ribofuranosyl)uric acid		C10H12N4O7	beta-D-ribofuranosyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione		chebi:26399		formula	C10H12N4O7
chebi:100997				2-[(2R,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		InChI=1S/C29H37FN4O6S/c1-33-25-10-9-22(18-28(35)31-12-15-34-13-3-2-4-14-34)40-27(25)19-39-26-11-8-21(17-24(26)29(33)36)32-41(37,38)23-7-5-6-20(30)16-23/h5-8,11,16-17,22,25,27,32H,2-4,9-10,12-15,18-19H2,1H3,(H,31,35)/t22-,25-,27+/m1/s1	588.693	TUUZOQPHVDGSNW-JBBQQGGESA-N	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)F)CC(=O)NCCN5CCCCC5	C29H37FN4O6S		chebi:35358		lincs	LSM-12370;	;formula	C29H37FN4O6S
chebi:41487		chebi:41481	chebi:37849		oxidized Oplophorus luciferin		411.45266	InChI=1S/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31)	N-[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(4-hydroxyphenyl)acetamide	C25H21N3O3	CJIIERPDFZUYPI-UHFFFAOYSA-N	Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(O)cc2)cc1	oxidized Oplophorus luciferin	Coelenteramide				cas	50611-86-4;	;beilstein	768363;	;kegg	C15038;	;formula	C25H21N3O3	411.45266
chebi:102558				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide		InChI=1S/C21H35F3N2O4/c22-21(23,24)8-9-26-12-16(27)13-29-14-19-18(26)7-6-17(30-19)10-20(28)25-11-15-4-2-1-3-5-15/h15-19,27H,1-14H2,(H,25,28)/t16-,17-,18-,19+/m0/s1	C1CCC(CC1)CNC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3CCC(F)(F)F)O	C21H35F3N2O4	LOZCXWBJFMLABO-CADBVGFASA-N	436.510				lincs	LSM-13905;	;formula	C21H35F3N2O4
chebi:115394				N-[(5S,6S,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide		FHVMFMOLSIFJFC-LZJCXSABSA-N	InChI=1S/C28H36FN3O4/c1-18-14-32(15-20-9-10-20)19(2)17-36-25-13-21(30-27(33)22-7-5-6-8-24(22)29)11-12-23(25)28(34)31(3)16-26(18)35-4/h5-8,11-13,18-20,26H,9-10,14-17H2,1-4H3,(H,30,33)/t18-,19-,26+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CC4	497.603	C28H36FN3O4		chebi:24995		lincs	LSM-26851;	;formula	C28H36FN3O4
chebi:17679		chebi:2067	chebi:12135	chebi:20580		5-hydroxybenzimidazolylcob(I)amide		[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)n4c[n+](c5cc(O)ccc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O	InChI=1S/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/q;+1/p-1/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1	1318.30200	5-Hydroxybenzimidazolylcob(I)amide	5-hydroxybenzimidazolylcobamide	CZOAGDFHXVBGHF-NCVPRIERSA-M	C60H85CoN13O15P		chebi:23341		kegg	C04054;	;formula	C60H85CoN13O15P
chebi:65128				beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		C48H80N6O31	(GlcNAc1-4)6beta	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	beta-D-GlcNAc-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	GlcNAcb1-4GlcNAcb1-4GlcNAcb1-4GlcNAcb1-4GlcNAcb1-4GlcNAcb	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	InChI=1S/C48H80N6O31/c1-13(61)49-25-33(69)38(20(8-56)75-43(25)74)81-45-27(51-15(3)63)35(71)40(22(10-58)77-45)83-47-29(53-17(5)65)37(73)42(24(12-60)79-47)85-48-30(54-18(6)66)36(72)41(23(11-59)80-48)84-46-28(52-16(4)64)34(70)39(21(9-57)78-46)82-44-26(50-14(2)62)32(68)31(67)19(7-55)76-44/h19-48,55-60,67-74H,7-12H2,1-6H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,65)(H,54,66)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+/m1/s1	1237.17040	GVTXKCFKWGVHBK-YZIYJOPFSA-N				reaxys	1361289;	;formula	C48H80N6O31;	;pmid	19443021	25568069
chebi:116807				2-[(3-cyano-4,6-diphenyl-2-pyridinyl)thio]-3-methylbutanoic acid		SFXNLOPHCQYBNS-UHFFFAOYSA-N	InChI=1S/C23H20N2O2S/c1-15(2)21(23(26)27)28-22-19(14-24)18(16-9-5-3-6-10-16)13-20(25-22)17-11-7-4-8-12-17/h3-13,15,21H,1-2H3,(H,26,27)	388.484	C23H20N2O2S	CC(C)C(C(=O)O)SC1=C(C(=CC(=N1)C2=CC=CC=C2)C3=CC=CC=C3)C#N				lincs	LSM-28259;	;formula	C23H20N2O2S
chebi:99124				(3R,6aR,8S,10aR)-3-hydroxy-8-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		WWAGOAOIMIOBRQ-QOXFPCGXSA-N	CCCNC(=O)N1C[C@H](COC[C@H]2[C@H]1CC[C@H](O2)CC(=O)N[C@H]3CCN(C3)CC4=CC=CC=C4)O	C26H40N4O5	InChI=1S/C26H40N4O5/c1-2-11-27-26(33)30-16-21(31)17-34-18-24-23(30)9-8-22(35-24)13-25(32)28-20-10-12-29(15-20)14-19-6-4-3-5-7-19/h3-7,20-24,31H,2,8-18H2,1H3,(H,27,33)(H,28,32)/t20-,21+,22-,23+,24-/m0/s1	488.621				lincs	LSM-10503;	;formula	C26H40N4O5
chebi:63190				(+)-beta-caryophyllene		204.35110	(+)-caryophyllene	NPNUFJAVOOONJE-IOMPXFEGSA-N	(1S,4E,9R)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene	trans-(1S,9R)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene	[H][C@@]12CC(C)(C)[C@@]1([H])CC\\C(C)=C\\CCC2=C	InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m0/s1	(+)-beta-caryophyllene	C15H24				pmid	21693706;	;formula	C15H24;	;reaxys	6767547
chebi:128357				LSM-39912		CN1CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC	ZJDDJVCOZFKVQY-QGNCETNGSA-N	InChI=1S/C29H35N3O5/c1-31-14-13-23-10-12-26(35-3)27(37-23)19-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23+,26-,27-/m1/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-39912;	;formula	C29H35N3O5
chebi:33002				vanadium(4+)		V	PSDQQCXQSWHCRN-UHFFFAOYSA-N	[V+4]	vanadium(4+)	50.94150	InChI=1S/V/q+4	vanadium(IV) cation	vanadium(4+) ion	vanadium, ion(4+)	V(4+)		chebi:35172		cas	22541-76-0;	;gmelin	124486;	;formula	V
chebi:46613				phosphorothioic O,O,S-acid		InChI=1S/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5)	thiophosphoric acid	monothiophosphoric acid	phosphorothioic acid	phosphorothionic acid	RYYWUUFWQRZTIU-UHFFFAOYSA-N	phosphorothioic O,O,S-acid	thiophosphoric O,O,S-acid	H3O3PS	114.06178	P(O)(OH)2(SH)	dihydroxidooxidosulfanidophosphorus	OP(O)(S)=O		chebi:46612		cas	13598-51-1;	;gmelin	200581;	;formula	H3O3PS
chebi:66160				samaderine C		(1R,2S,5R,5aR,7aS,10S,11S,11aS,11bR,14S)-1,10,11-trihydroxy-8,11a,14-trimethyl-7,7a,10,11,11a,11b-hexahydro-2H-2,5,5a-(methanetriyloxymethano)naphtho[1,2-d]oxepine-4,6(1H,5H)-dione	C19H24O7	[H][C@@]12OC(=O)[C@@]3([H])[C@]1(C)OC[C@]31C(=O)C[C@@]3([H])C(C)=C[C@H](O)[C@@H](O)[C@]3(C)[C@@]1([H])[C@H]2O	PDGZDUYWUXJXRO-ANPVQLFHSA-N	InChI=1S/C19H24O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8-9,11-15,20,22-23H,5-6H2,1-3H3/t8-,9-,11+,12+,13-,14+,15-,17-,18-,19+/m0/s1	364.38970		chebi:3992	chebi:35681	chebi:25000	chebi:37407		reaxys	6667268;	;formula	C19H24O7;	;pmid	8945767	23302065
chebi:53375		chebi:75490		gamma-poly(D-glutamic acid) macromolecule		gamma-poly(D-glutamic acid)	poly(D-glutamicacid)	poly-D-gamma-glutamic acid	H2O.(C5H7NO3)n	poly-gamma-D-glutamic acid	PDGA	gammaDPGA		chebi:53373		beilstein	8539656;	;pmid	16530302;	;formula	H2O.(C5H7NO3)n
chebi:7607				Nodakenin		CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1	408.400	Nodakenin	InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1	C20H24O9	HXCGUCZXPFBNRD-DNLMCPORSA-N				cas	495-31-8;	;kegg	C09279;	;knapsack	C00002486;	;formula	C20H24O9
chebi:34172				16alpha-Hydroxytestosterone		YMCWOAZGWMZGQT-FPNLOETNSA-N	C19H28O3	InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16-,17+,18+,19+/m1/s1	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@@H]2O	16alpha,17beta-Dihydroxy-4-androsten-3-one	16alpha-Hydroxytestosterone	304.425				cas	63-01-4;	;kegg	C14600;	;formula	C19H28O3
chebi:71962				lividomycin B		(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2,3-dideoxy-alpha-D-ribo-hexopyranoside	quintomycin D	C23H45N5O13	BRSBFYLXCMGALM-CDEWKRIDSA-N	NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	599.62910	3'-deoxyparomomycin I	InChI=1S/C23H45N5O13/c24-3-10-15(33)16(34)13(28)22(36-10)40-19-12(5-30)38-23(17(19)35)41-20-14(32)6(25)1-7(26)18(20)39-21-8(27)2-9(31)11(4-29)37-21/h6-23,29-35H,1-5,24-28H2/t6-,7+,8-,9+,10+,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1				cas	37636-51-4;	;kegg	C18003;	;formula	C23H45N5O13;	;metacyc	CPD-14176;	;reaxys	6494789;	;pmid	5034809
chebi:38826				perfluorooctane		octadecafluorooctane	n-perfluorooctane	1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane	YVBBRRALBYAZBM-UHFFFAOYSA-N	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	Perfluoroctan	438.05690	perfluorooctane	C8F18	InChI=1S/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26				cas	307-34-6;	;beilstein	1717142;	;gmelin	614859;	;formula	C8F18
chebi:16323		chebi:8261	chebi:26161	chebi:14844		plastoquinol-1		5-(3-methyl-2-butenyl)-2,3-dimethylhydroquinone	WKFUDLTXRQQGHB-UHFFFAOYSA-N	Plastoquinol-1	InChI=1S/C13H18O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7,14-15H,6H2,1-4H3	CC(C)=CCc1cc(O)c(C)c(C)c1O	2,3-dimethyl-5-(3-methylbut-2-en-1-yl)benzene-1,4-diol	C13H18O2	2,3-dimethyl-5-(3-methyl-2-butenyl)hydroquinone	206.28080		chebi:62192		kegg	C02185;	;reaxys	1875735;	;formula	C13H18O2;	;lipid_maps_instance	LMPR02010037
chebi:130551				[(8S,9R,10S)-9-[4-(1-cyclopentenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C1CCN2[C@H](CN(C1)CC3=CC=NC=C3)[C@H]([C@H]2CO)C4=CC=C(C=C4)C5=CCCC5	403.561	C26H33N3O	InChI=1S/C26H33N3O/c30-19-25-26(23-9-7-22(8-10-23)21-5-1-2-6-21)24-18-28(15-3-4-16-29(24)25)17-20-11-13-27-14-12-20/h5,7-14,24-26,30H,1-4,6,15-19H2/t24-,25-,26-/m1/s1	IIEQDBKKVIBHJT-TWJOJJKGSA-N				lincs	LSM-42100;	;formula	C26H33N3O
chebi:30852		chebi:4130	chebi:24137	chebi:5250		galactaric acid		DSLZVSRJTYRBFB-DUHBMQHGSA-N	Galactosaccharic acid	InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-	O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O	Schleimsaeure	acido mucico	(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid	Galactaric acid	Mucinsaeure	acido galactarico	Saccharolactic acid	Galactarsaeure	meso-galactaric acid	Mucic acid	C6H10O8	210.13880	Galaktarsaeure		chebi:24577		wikipedia	Galactaric_acid;	;beilstein	1728117;	;kegg	C00879;	;hmdb	HMDB00639;	;formula	C6H10O8;	;gmelin	165629;	;cas	526-99-8;	;patent	WO2010072902;	;reaxys	1728117;	;pmid	12459157	1288842	11675026	16667263	23052862;	;metacyc	D-GALACTARATE
chebi:78630				9-cis-retinoate		299.42770	(9cis)-15-oxidoretinal	C20H27O2	C\\C(\\C=C\\C1=C(C)CCCC1(C)C)=C\\C=C\\C(\\C)=C\\C([O-])=O	InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8-,16-14+	9-cis-retinoate	SHGAZHPCJJPHSC-ZVCIMWCZSA-M	(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoate		chebi:15036		formula	C20H27O2
chebi:125088				4-[4-[(1S,5R)-3-(phenylmethyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile		KSFOFYANOVBZJR-XMGLRAKGSA-N	InChI=1S/C25H23N3O2S/c26-14-18-6-8-20(9-7-18)21-10-12-22(13-11-21)25-23-15-28(16-24(25)27-23)31(29,30)17-19-4-2-1-3-5-19/h1-13,23-25,27H,15-17H2/t23-,24+,25?	C25H23N3O2S	C1[C@@H]2C([C@@H](N2)CN1S(=O)(=O)CC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N	429.536		chebi:18379		lincs	LSM-36550;	;formula	C25H23N3O2S
chebi:89001				TG(18:1(11Z)/16:0/18:1(11Z))[iso3]		Tracylglycerol(18:1w7/16:0/18:1w7)	2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propyl (11Z)-octadec-11-enoate	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCCCC/C=C\\CCCCCC)=O	TAG(18:1w7/16:0/18:1w7)	Triacylglycerol	Tracylglycerol(18:1/16:0/18:1)	1-Vaccenoyl-2-palmitoyl-3-vaccenoyl-glycerol	TAG(52:2)	TG(18:1/16:0/18:1)	TG(52:2)	Tracylglycerol(52:2)	TAG(18:1n7/16:0/18:1n7)	859.397	SFJDWDOXOLBSHJ-IKJQKJQYSA-N	TG(18:1n7/16:0/18:1n7)	InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h19-20,22-23,52H,4-18,21,24-51H2,1-3H3/b22-19-,23-20-	TG(18:1w7/16:0/18:1w7)	Triglyceride	Tracylglycerol(18:1n7/16:0/18:1n7)	TAG(18:1/16:0/18:1)	C55H102O6		chebi:17855		hmdb	HMDB10437;	;pmid	20671299;	;formula	C55H102O6
chebi:126971				(1R)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C30H28F2N4O4/c1-34-24-13-22(40-2)11-12-23(24)26-27(34)25(14-37)36(28(38)18-3-5-19(31)6-4-18)17-30(26)15-35(16-30)29(39)33-21-9-7-20(32)8-10-21/h3-13,25,37H,14-17H2,1-2H3,(H,33,39)/t25-/m0/s1	C30H28F2N4O4	JPYBKCSNKBZYII-VWLOTQADSA-N	546.566	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)NC5=CC=C(C=C5)F)C(=O)C6=CC=C(C=C6)F)CO				lincs	LSM-38534;	;formula	C30H28F2N4O4
chebi:92265				2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxo-9-xanthenyl)benzoic acid		LAINPTZBIXYTIZ-UHFFFAOYSA-N	InChI=1S/C20H8I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)	835.893	C20H8I4O5	C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)O)I)I)I)C(=O)O				lincs	LSM-2320;	;formula	C20H8I4O5
chebi:29398				trisulfide(2-)		[SSS](2-)	96.19800	[S-]S[S-]	S3	[S3](2-)	KBMBVTRWEAAZEY-UHFFFAOYSA-L	trisulfide(2-)	InChI=1S/H2S3/c1-3-2/h1-2H/p-2	trisulfanediide		chebi:33413		gmelin	184393;	;formula	S3
chebi:70565				(-)-(4S,5S,10R,20R)-12,18-dihydroxy-7-oxo-abieta-8,11,13-trien-20-aldehyde 18,20-ethyl acetal		InChI=1S/C22H30O4/c1-5-25-20-22-8-6-7-21(4,12-26-20)19(22)11-18(24)15-9-14(13(2)3)17(23)10-16(15)22/h9-10,13,19-20,23H,5-8,11-12H2,1-4H3/t19-,20+,21+,22-/m0/s1	AVCUMQCXLPRLSN-CBPXPLCBSA-N	C22H30O4	(20R)-20-ethoxy-12-hydroxy-19,20-epoxyabieta-8,11,13-trien-7-one	358.47120	CCO[C@@H]1OC[C@@]2(C)CCC[C@]11[C@H]2CC(=O)c2cc(C(C)C)c(O)cc12		chebi:37407	chebi:36130		reaxys	21097474;	;formula	C22H30O4;	;pmid	20961093
chebi:17137		chebi:5598	chebi:13367		hydrogensulfite		hydrogen sulfite(1-)	HSO3(-)	bisulfite	[SO2(OH)](-)	hydrogentrioxosulfate(IV)	Bisulfite	HSO3-	81.07214	OS([O-])=O	Hydrogen sulfite	hydrogensulfite(1-)	InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1	bisulphite	hydrogentrioxosulfate(1-)	monohydrogentrioxosulfate	hydrogen(trioxidosulfate)(1-)	HO3S	hydroxidodioxidosulfate(1-)	LSNNMFCWUKXFEE-UHFFFAOYSA-M	hydrosulfite anion				cas	15181-46-1;	;pdbechem	SO3;	;kegg	C11481;	;gmelin	1455;	;formula	HO3S
chebi:37690		chebi:33927	chebi:33935		allose		allo-hexose	All	allose	C6H12O6		chebi:33917		wikipedia	Allose;	;pmid	24696548;	;formula	C6H12O6
chebi:68434				gamma-Glu-Ile		L-gamma-Glu-L-Ile	C11H20N2O5	InChI=1S/C11H20N2O5/c1-3-6(2)9(11(17)18)13-8(14)5-4-7(12)10(15)16/h6-7,9H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t6-,7-,9-/m0/s1	L-gamma-glutamyl-L-isoleucine	CC[C@H](C)[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O	260.28690	SNCKGJWJABDZHI-ZKWXMUAHSA-N		chebi:24323		hmdb	HMDB11170;	;reaxys	6893501;	;formula	C11H20N2O5;	;pmid	22770225
chebi:80708				(E)-Ajoene		IXELFRRANAOWSF-FNORWQNLSA-N	234.40200	InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+	C=CCSS\\C=C\\CS(=O)CC=C	C9H14OS3				cas	92284-99-6;	;kegg	C16758;	;formula	C9H14OS3
chebi:70879				N-(2-hydroxyheptadecatetraenoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine		C39H71N2O7P	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O		chebi:70775		formula	C39H71N2O7P
chebi:52042				2-(5'-chloro-2'-phosphoryloxyphenyl)-6-chloro-4-(3H)-quinazolinone		IXZONVAEGFOVSF-UHFFFAOYSA-N	OP(O)(=O)Oc1ccc(Cl)cc1-c1nc(=O)c2cc(Cl)ccc2[nH]1	C14H9Cl2N2O5P	Elf-97	387.11100	InChI=1S/C14H9Cl2N2O5P/c15-7-1-3-11-9(5-7)14(19)18-13(17-11)10-6-8(16)2-4-12(10)23-24(20,21)22/h1-6H,(H,17,18,19)(H2,20,21,22)	4-chloro-2-(6-chloro-4-oxo-1,4-dihydroquinazolin-2-yl)phenyl dihydrogen phosphate				cas	147394-94-3;	;reaxys	7050534;	;formula	C14H9Cl2N2O5P
chebi:113362				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		QAXWADXATYBNKX-FGSXEWAUSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)N=N2)[C@@H](C)CO	C24H34F3N5O3	497.555	InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)5-4-10-31-13-21(28-29-31)16-35-22(17)14-30(3)12-19-6-8-20(9-7-19)24(25,26)27/h6-9,13,17-18,22,33H,4-5,10-12,14-16H2,1-3H3/t17-,18+,22+/m1/s1		chebi:24995		lincs	LSM-24773;	;formula	C24H34F3N5O3
chebi:74992		chebi:8823		rhamnetin		beta-Rhamnocitrin	Quercetin 7-methyl ether	JGUZGNYPMHHYRK-UHFFFAOYSA-N	7-Methylquercetin	3,5,3',4'-Tetrahydroxy-7-methoxyflavone	C16H12O7	InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3	3,3',4',5-Tetrahydroxy-7-methoxyflavone	COc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O	316.26230	7-O-Methylquercetin	7-Methoxyquercetin		chebi:25401		wikipedia	Rhamnetin;	;beilstein	47741;	;lincs	LSM-2821;	;kegg	C10176;	;formula	C16H12O7;	;lipid_maps_instance	LMPK12112624;	;cas	90-19-7;	;metacyc	CPD-13511;	;reaxys	47741;	;knapsack	C00004634;	;pmid	23454604	22300659	23902763	22870818	21954553	21876376	21652208	20657388	23739488
chebi:5730				hispaglabridin A		4-[(3R)-8,8-dimethyl-3,4-dihydro-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol	HZHXMXSXYQCAIG-KRWDZBQOSA-N	InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m0/s1	CC(C)=CCc1c(O)ccc([C@@H]2COc3c(C2)ccc2OC(C)(C)C=Cc32)c1O	C25H28O4	392.48740				kegg	C10425;	;hmdb	HMDB38102;	;formula	C25H28O4;	;lipid_maps_instance	LMPK12080013;	;cas	68978-03-0;	;reaxys	7495534;	;knapsack	C00002534;	;pmid	7381508	9641259
chebi:126496				N-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		389.489	CJOIYZPSQGIVSU-PJIJBLCYSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C)[C@H](C)CO	C21H31N3O4	InChI=1S/C21H31N3O4/c1-13-10-24(14(2)12-25)21(27)17-9-16(22-20(26)15-5-6-15)7-8-18(17)28-19(13)11-23(3)4/h7-9,13-15,19,25H,5-6,10-12H2,1-4H3,(H,22,26)/t13-,14-,19-/m1/s1				lincs	LSM-38060;	;formula	C21H31N3O4
chebi:24397				glycophospholipid		glycophospholipid	phosphoglycolipids	glycophospholipids		chebi:16247		formula	
chebi:133017				pimavanserin		RKEWSXXUOLRFBX-UHFFFAOYSA-N	N-(4-Fluorophenylmethyl)-N-(1-methylpiperidin-4-yl)-N'-(4-(2-methylpropyloxy)phenylmethyl) carbamide	N-[(4-fluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N'-{[4-(2-methylpropoxy)phenyl]methyl}urea	C25H34FN3O2	C1=C(C=CC(=C1)CNC(N(C2CCN(CC2)C)CC3=CC=C(C=C3)F)=O)OCC(C)C	pimavanserin	427.556	InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)		chebi:35618		wikipedia	Pimavanserin;	;formula	C25H34FN3O2;	;cas	706779-91-1;	;patent	CA2652300;	;pmid	24292660	26744739	24183563	24016069	22750845	25655720	27262680	21921840	24247322	19907417	19040345	21256805	16469866	24682754	23969614	24183566	27249096	19864614	27242287	22954754	27261226	27245248	26908168	27503570;	;reaxys	10386699
chebi:80665				1-Indolizidinone		InChI=1S/C8H13NO/c10-8-4-6-9-5-2-1-3-7(8)9/h7H,1-6H2/t7-/m0/s1	C8H13NO	1-Ketooctahydroindolizine	O=C1CCN2CCCC[C@@H]12	139.19490	GSQLNIVPNDDIHU-ZETCQYMHSA-N				kegg	C16697;	;formula	C8H13NO
chebi:106142				LSM-17503		YCWRHWKUOUGHRQ-PFPZSTESSA-N	C31H36N4O5	544.643	InChI=1S/C31H36N4O5/c1-21-18-35(22(2)20-36)30(37)27-15-24(14-13-23-9-6-5-7-10-23)17-32-29(27)40-28(21)19-34(3)31(38)33-25-11-8-12-26(16-25)39-4/h5-17,21-22,28,36H,18-20H2,1-4H3,(H,33,38)/t21-,22+,28+/m0/s1	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC)C=CC4=CC=CC=C4)[C@H](C)CO				lincs	LSM-17503;	;formula	C31H36N4O5
chebi:74810				delphinidin 3-O-beta-D-sambubioside		Delphinidin 3-sambubioside	C26H29O16	OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	597.49890	TWYYVOVDSNRIJM-AFAGGVQESA-O	InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1/t14-,17-,19+,20-,21+,22-,24-,25+,26-/m1/s1	5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside		chebi:71506		agr	IND44252633;	;kegg	C20491;	;hmdb	HMDB38003;	;formula	C26H29O16;	;lipid_maps_instance	LMPK12010279;	;cas	53158-73-9;	;pmid	16018963;	;reaxys	7327703
chebi:98787				1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C28H48N4O5/c1-19(2)29-28(35)31(8)17-26-20(3)16-32(21(4)18-33)27(34)24-15-23(30(6)7)12-13-25(24)37-22(5)11-9-10-14-36-26/h12-13,15,19-22,26,33H,9-11,14,16-18H2,1-8H3,(H,29,35)/t20-,21+,22+,26+/m0/s1	KNZOATPLJIEOET-AVJFOWIRSA-N	C28H48N4O5	520.706	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-10166;	;formula	C28H48N4O5
chebi:122526				4-fluoro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		479.567	VMJMIMLZIZXOHC-PONJGIIJSA-N	InChI=1S/C23H30FN3O5S/c1-15-12-25-16(2)14-32-21-11-18(26-33(29,30)19-8-5-17(24)6-9-19)7-10-20(21)23(28)27(3)13-22(15)31-4/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16-,22+/m0/s1	C23H30FN3O5S	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-33969;	;formula	C23H30FN3O5S
chebi:69794				Lavaudioside B		ALYRUMIBNDNRKD-AWVBIBDPSA-N	C31H40O18	InChI=1S/C31H40O18/c1-12-20(47-22(38)5-3-13-2-4-16(34)17(35)6-13)7-14-15(29(44)45-11-19(37)25(40)24(39)18(36)8-32)10-46-30(23(12)14)49-31-28(43)27(42)26(41)21(9-33)48-31/h2-6,10,14,18-21,23-28,30-37,39-43H,1,7-9,11H2/b5-3+/t14-,18-,19-,20+,21-,23-,24-,25-,26-,27+,28-,30+,31+/m1/s1	700.63850	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@]2([H])C[C@H](OC(=O)\\C=C\\c3ccc(O)c(O)c3)C(=C)[C@@]12[H]				pmid	21568305;	;formula	C31H40O18
chebi:91278				alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc		alpha-Man-(1->3)-beta-Man-(1->4)-beta-GlcNAc	545.490	InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16-,17+,18-,19-,20+/m1/s1	C20H35NO16	GlcNAc (Man)2	alpha-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O)NC(=O)C)O	alpha-D-mannosyl-(1->3)-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosamine	alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc	NNISLDGFPWIBDF-GKJQSPKCSA-N				reaxys	5322980;	;formula	C20H35NO16
chebi:4902				Ethylmorphine		C19H23NO3	Ethylmorphine	OGDVEMNWJVYAJL-LEPYJNQMSA-N	InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1	CCOc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C				cas	76-58-4;	;kegg	D07929	C07537;	;formula	C19H23NO3
chebi:72803				1-(hexadec-1-enyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine		1-[(1Z)-hexadec-1-enyl]-2-palmitoyl-sn-glycero-3-phosphoethanolamine	(15Z,19R)-25-amino-22-hydroxy-22-oxido-17,21,23-trioxa-22lambda(5)-phosphapentacos-15-en-19-yl hexadecanoate	1-(hexadec-1-enyl)-2-palmitoyl-sn-glycero-3-phosphoethanolamine	2-Hexadecanoyl-1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine	[H][C@@](CO\\C=C/CCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC	675.95970	1-[(1Z)-hexadec-1-enyl]-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine	InChI=1S/C37H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32,36H,3-28,30-31,33-35,38H2,1-2H3,(H,40,41)/b32-29-/t36-/m1/s1	FDULCEKAOVWBTQ-PXOIRPRXSA-N	PE(P-16:0/16:0)	C37H74NO7P	1-(1Z-hexadecenyl)-2-hexadecanoyl-glycero-3-phosphoethanolamine		chebi:17476		hmdb	HMDB11158;	;formula	C37H74NO7P;	;lipid_maps_instance	LMGP02030013
chebi:83200				desferrialbomycin delta2		InChI=1S/C37H60N12O18S/c1-17(51)47(65)12-5-8-20(38)30(57)40-21(9-6-13-48(66)18(2)52)31(58)41-22(10-7-14-49(67)19(3)53)32(59)42-23(16-50)33(60)44-25(35(61)62)26(54)29-27(55)28(56)34(68-29)46-15-11-24(43-36(39)63)45(4)37(46)64/h11,15,20-23,25-29,34,50,54-56,65-67H,5-10,12-14,16,38H2,1-4H3,(H2,39,63)(H,40,57)(H,41,58)(H,42,59)(H,44,60)(H,61,62)/t20-,21-,22-,23-,25+,26-,27+,28+,29+,34+/m0/s1	desferrialbomycin delta(2)	N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-L-seryl-(3S)-3-{(2R,3R,4R,5R)-5-[4-(carbamoylimino)-3-methyl-2-oxo-3,4-dihydropyrimidin-1(2H)-yl]-3,4-dihydroxytetrahydrothiophen-2-yl}-D-serine	deferrialbomycin delta2	C37H60N12O18S	YXNKTOYTHKJHIU-RREKCFDTSA-N	993.00700	CC(=O)N(O)CCC[C@H](N)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)[C@H]1S[C@H]([C@H](O)[C@H]1O)n1ccc(=NC(N)=O)n(C)c1=O)C(O)=O		chebi:83198		reaxys	5236850;	;formula	C37H60N12O18S
chebi:133182				N-acetyl-1-methyl-L-histidinate		C9H12N3O3	N-acetyl-1-methylhistidine	N-acetyl-1-methylhistidinate	GVRCKHXHWSYDEF-QMMMGPOBSA-M	InChI=1S/C9H13N3O3/c1-6(13)11-8(9(14)15)3-7-4-12(2)5-10-7/h4-5,8H,3H2,1-2H3,(H,11,13)(H,14,15)/p-1/t8-/m0/s1	[O-]C(=O)[C@@H](NC(=O)C)CC=1N=CN(C1)C	(2S)-2-acetamido-3-(1-methyl-1H-imidazol-4-yl)propanoate	210.210		chebi:35757		pmid	24625756;	;formula	C9H12N3O3
chebi:109754				6-chloro-3-[5-(2,5-dimethoxyphenyl)-1-methylsulfonyl-3-pyrazolidinylidene]-4-phenyl-2-quinolinone		COC1=CC(=C(C=C1)OC)C2CC(=C3C(=C4C=C(C=CC4=NC3=O)Cl)C5=CC=CC=C5)NN2S(=O)(=O)C	C27H24ClN3O5S	538.017	InChI=1S/C27H24ClN3O5S/c1-35-18-10-12-24(36-2)20(14-18)23-15-22(30-31(23)37(3,33)34)26-25(16-7-5-4-6-8-16)19-13-17(28)9-11-21(19)29-27(26)32/h4-14,23,30H,15H2,1-3H3	DFMHFEBWELLLOX-UHFFFAOYSA-N				lincs	LSM-21182;	;formula	C27H24ClN3O5S
chebi:111378				2-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide		InChI=1S/C23H28ClN3O/c1-17-9-10-19(24)15-22(17)27-13-11-26(12-14-27)16-23(28)25-21-8-4-6-18-5-2-3-7-20(18)21/h2-3,5,7,9-10,15,21H,4,6,8,11-14,16H2,1H3,(H,25,28)	C23H28ClN3O	397.942	CC1=C(C=C(C=C1)Cl)N2CCN(CC2)CC(=O)NC3CCCC4=CC=CC=C34	VTOWZCKBJXTYMT-UHFFFAOYSA-N				lincs	LSM-22834;	;formula	C23H28ClN3O
chebi:9512				Thalidasine		652.777	Thalidasine	COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(Oc5c6CCN(C)[C@@H](Cc7ccc(Oc1c2)cc7)c6cc(OC)c5OC)c34	SVQMVSCWYACSCP-KYJUHHDHSA-N	InChI=1S/C39H44N2O7/c1-40-17-15-27-28-22-34(44-5)37(45-6)36(27)48-39-35-25(21-33(43-4)38(39)46-7)14-16-41(2)30(35)19-24-10-13-31(42-3)32(20-24)47-26-11-8-23(9-12-26)18-29(28)40/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1	C39H44N2O7				cas	16623-56-6;	;kegg	C09656;	;knapsack	C00001921;	;formula	C39H44N2O7
chebi:16387		chebi:10993	chebi:346	chebi:10992	chebi:18677		(R)-N-methylcoclaurine		(R)-N-methylcoclaurine	(R)-N-Methylcoclaurine	COc1cc2CCN(C)[C@H](Cc3ccc(O)cc3)c2cc1O	InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m1/s1	(R)-1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol	C18H21NO3	BOKVLBSSPUTWLV-MRXNPFEDSA-N	299.36420	(1R)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol	(R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol				cas	5096-70-8;	;kegg	C05243;	;knapsack	C00025619;	;formula	C18H21NO3
chebi:123935				1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C31H44N4O7	BFYBBBSDVFDXJC-PVGLJACCSA-N	584.705	InChI=1S/C31H44N4O7/c1-20-16-35(21(2)18-36)30(37)25-14-23(32-31(38)33-24-10-12-27-28(15-24)41-19-40-27)9-11-26(25)42-22(3)8-6-7-13-39-29(20)17-34(4)5/h9-12,14-15,20-22,29,36H,6-8,13,16-19H2,1-5H3,(H2,32,33,38)/t20-,21+,22+,29+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-35377;	;formula	C31H44N4O7
chebi:120593				5-[(4-methyl-1-piperidinyl)methyl]-1-[4-(1-pyrrolyl)-1,2,5-oxadiazol-3-yl]-4-triazolecarboxylic acid ethyl ester		CCOC(=O)C1=C(N(N=N1)C2=NON=C2N3C=CC=C3)CN4CCC(CC4)C	385.421	InChI=1S/C18H23N7O3/c1-3-27-18(26)15-14(12-23-10-6-13(2)7-11-23)25(22-19-15)17-16(20-28-21-17)24-8-4-5-9-24/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3	SWLRMOYLLOZQCB-UHFFFAOYSA-N	C18H23N7O3		chebi:18000		lincs	LSM-32036;	;formula	C18H23N7O3
chebi:123741				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C36H48N4O5	616.791	InChI=1S/C36H48N4O5/c1-26-22-40(27(2)25-41)36(43)32-21-31(38-35(42)20-29-11-6-5-7-12-29)13-14-33(32)45-28(3)10-8-9-19-44-34(26)24-39(4)23-30-15-17-37-18-16-30/h5-7,11-18,21,26-28,34,41H,8-10,19-20,22-25H2,1-4H3,(H,38,42)/t26-,27-,28-,34-/m1/s1	NYAGJJIVOVZRJD-GWZRSYOGSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-35183;	;formula	C36H48N4O5
chebi:566789				ethylaminium		ethylaminium(1+)	ethanaminium	ethylaminium cation	QUSNBJAOOMFDIB-UHFFFAOYSA-O	46.09160	InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3/p+1	CC[NH3+]	ethylamine	ethylammonium	C2H8N				beilstein	10787932;	;gmelin	322901;	;formula	C2H8N;	;metacyc	ETHANAMINE
chebi:47646				6-\{[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy\}-N-methyl-N-prop-2-en-1-ylhexan-1-amine		C23H27BrN2OS	459.44336	N-(6-{[3-(4-BROMOPHENYL)-1,2-BENZISOTHIAZOL-6-YL]OXY}HEXYL)-N-METHYLPROP-2-EN-1-AMINE	6-{[3-(4-bromophenyl)-1,2-benzisothiazol-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylhexan-1-amine		chebi:32876		pdbechem	R79;	;formula	C23H27BrN2OS
chebi:15849		chebi:1024	chebi:11528	chebi:19477		aryl(methyl)malonic acid		CC([*])(C(O)=O)C(O)=O	C4H5O4R	2-Aryl-2-methylmalonate	2-aryl-2-methylmalonic acid	117.08010	aryl(methyl)malonic acids		chebi:35692		kegg	C06388;	;formula	C4H5O4R
chebi:129580				4-[(3aR,4S,9bR)-1-(1,3-benzodioxol-5-ylmethyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		C29H31N3O4	485.575	InChI=1S/C29H31N3O4/c1-31(2)29(34)20-6-4-19(5-7-20)21-8-9-24-23(14-21)28-22(25(16-33)30-24)11-12-32(28)15-18-3-10-26-27(13-18)36-17-35-26/h3-10,13-14,22,25,28,30,33H,11-12,15-17H2,1-2H3/t22-,25-,28-/m1/s1	CN(C)C(=O)C1=CC=C(C=C1)C2=CC3=C(C=C2)N[C@@H]([C@@H]4[C@H]3N(CC4)CC5=CC6=C(C=C5)OCO6)CO	XZUSOFKMWDBHCV-WSOLHVCVSA-N				lincs	LSM-41131;	;formula	C29H31N3O4
chebi:105511				4-mercapto-6-oxo-3-phenyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile		313.400	C15H11N3OS2	InChI=1S/C15H11N3OS2/c16-9-11-14(19)17-13(12-7-4-8-21-12)18(15(11)20)10-5-2-1-3-6-10/h1-8,13,20H,(H,17,19)	DVOZOHPFZNCFDJ-UHFFFAOYSA-N	C1=CC=C(C=C1)N2C(NC(=O)C(=C2S)C#N)C3=CC=CS3				lincs	LSM-16874;	;formula	C15H11N3OS2
chebi:103867				2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,5-dihydroimidazo[1,2-a]quinolin-10-ium		InChI=1S/C24H20ClN2O/c1-28-21-13-11-20(12-14-21)27-23(18-6-9-19(25)10-7-18)16-26-22-5-3-2-4-17(22)8-15-24(26)27/h2-7,9-14,16H,8,15H2,1H3/q+1	LLCHPKABGFRGHB-UHFFFAOYSA-N	C24H20ClN2O	COC1=CC=C(C=C1)N2C3=[N+](C=C2C4=CC=C(C=C4)Cl)C5=CC=CC=C5CC3	387.882				lincs	LSM-15220;	;formula	C24H20ClN2O
chebi:104402				4-fluoro-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C27H36FN3O4/c1-6-13-31-15-18(2)25(34-5)16-30(4)27(33)23-12-11-22(14-24(23)35-17-19(31)3)29-26(32)20-7-9-21(28)10-8-20/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H,29,32)/t18-,19+,25+/m0/s1	QPDYUGYUVJBCGY-OSWQYVSFSA-N	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@H]1C)C)OC)C	C27H36FN3O4	485.592		chebi:24995		lincs	LSM-15766;	;formula	C27H36FN3O4
chebi:124934				LSM-36392		JQYMSOQAVLOHGP-UHFFFAOYSA-N	347.346	InChI=1S/C12H17N3O7S/c16-10(4-2-1-3-5-11(17)15-18)14-13-8-9-6-7-12(22-9)23(19,20)21/h6-8,18H,1-5H2,(H,14,16)(H,15,17)(H,19,20,21)	C1=C(OC(=C1)S(=O)(=O)O)C=NNC(=O)CCCCCC(=O)NO	C12H17N3O7S		chebi:33555		lincs	LSM-36392;	;formula	C12H17N3O7S
chebi:36184				hetisan		[H][C@@]12C[C@@]34CC(=C)[C@H]5CC3C3N1C[C@]1(C)CCC[C@@]3([C@]4([H])C5)[C@]21[H]	281.43512	InChI=1S/C20H27N/c1-11-8-19-9-14-16-18(2)4-3-5-20(16)15(19)7-12(11)6-13(19)17(20)21(14)10-18/h12-17H,1,3-10H2,2H3/t12-,13?,14-,15+,16+,17?,18-,19-,20+/m0/s1	LXRYNQDTYNAGIM-FSRNCCSPSA-N	C20H27N	hetisan				formula	C20H27N
chebi:130037				1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-(3-pyridinylmethyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-butanone		CCCC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CN=CC=C5	434.532	OIZGWIYJEQNSEA-OAQYLSRUSA-N	InChI=1S/C25H30N4O3/c1-3-5-22(31)29-15-25(16-29)14-28(12-17-6-4-9-26-11-17)21(13-30)24-23(25)19-8-7-18(32-2)10-20(19)27-24/h4,6-11,21,27,30H,3,5,12-16H2,1-2H3/t21-/m1/s1	C25H30N4O3				lincs	LSM-41588;	;formula	C25H30N4O3
chebi:108112				3-[[[3-(1-azepanylsulfonyl)-4-chlorophenyl]-oxomethyl]amino]benzoic acid		HUVHEVNCIMLRMZ-UHFFFAOYSA-N	C20H21ClN2O5S	InChI=1S/C20H21ClN2O5S/c21-17-9-8-14(19(24)22-16-7-5-6-15(12-16)20(25)26)13-18(17)29(27,28)23-10-3-1-2-4-11-23/h5-9,12-13H,1-4,10-11H2,(H,22,24)(H,25,26)	436.911	C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NC3=CC=CC(=C3)C(=O)O)Cl		chebi:22702		lincs	LSM-19489;	;formula	C20H21ClN2O5S
chebi:28632		chebi:395	chebi:18750	chebi:18781	chebi:420		(S)-3-hydroxyoctanoyl-CoA		C29H50N7O18P3S	(S)-3-Hydroxycapryloyl-CoA	CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyoctanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	ATVGTMKWKDUCMS-OTOYJEMWSA-N	(S)-Hydroxyoctanoyl-CoA	(S)-3-Hydroxyoctanoyl-CoA	(S)-3-hydroxyoctanoyl-coenzyme A	InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18+,22+,23+,24-,28+/m0/s1	(S)-3-hydroxycapryloyl-coenzyme A	909.73096		chebi:20060	chebi:15455		kegg	C05266;	;hmdb	HMDB03940;	;formula	C29H50N7O18P3S;	;lipid_maps_instance	LMFA07050015
chebi:96489				N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO	NHORSMPXTAJMFN-UMEGOILYSA-N	InChI=1S/C26H34N2O8S2/c1-19-16-28(20(2)18-29)38(32,33)26-13-8-21(7-6-14-34-4)15-24(26)36-25(19)17-27(3)37(30,31)23-11-9-22(35-5)10-12-23/h8-13,15,19-20,25,29H,14,16-18H2,1-5H3/t19-,20-,25-/m1/s1	C26H34N2O8S2	566.690		chebi:35358		lincs	LSM-7868;	;formula	C26H34N2O8S2
chebi:70569				(+)-(1R)-1,12-dihydroxy-20-norabieta-5(10),8,11,13-tetraene		InChI=1S/C19H26O2/c1-11(2)13-9-12-5-6-15-18(14(12)10-17(13)21)16(20)7-8-19(15,3)4/h9-11,16,20-21H,5-8H2,1-4H3/t16-/m1/s1	286.40850	(5R)-8,8-dimethyl-2-(propan-2-yl)-5,6,7,8,9,10-hexahydrophenanthrene-3,5-diol	CC(C)c1cc2CCC3=C([C@H](O)CCC3(C)C)c2cc1O	C19H26O2	VGYQUIDVXNWOOS-MRXNPFEDSA-N				reaxys	21097455;	;formula	C19H26O2;	;pmid	20961093
chebi:582				1-Acetoxypinoresinol		InChI=1S/C22H24O8/c1-12(23)30-22-11-29-20(13-4-6-16(24)18(8-13)26-2)15(22)10-28-21(22)14-5-7-17(25)19(9-14)27-3/h4-9,15,20-21,24-25H,10-11H2,1-3H3/t15-,20-,21-,22-/m1/s1	C22H24O8	1-Acetoxypinoresinol	NATDFORNCKZPCI-FPHUIIFBSA-N	COc1cc(ccc1O)[C@H]1OC[C@@]2(OC(C)=O)[C@@H]1CO[C@@H]2c1ccc(O)c(OC)c1	416.422				cas	81426-14-4;	;kegg	C10544;	;knapsack	C00002588;	;formula	C22H24O8
chebi:86141				(9Z,12E)-octadecadienoic acid		CCCCC\\C=C\\C\\C=C/CCCCCCCC(O)=O	C18H32O2	C18:2n-6,9	18:2Delta9cis,12trans	trans-Delta12 linoleic acid	OYHQOLUKZRVURQ-KQHSAVHASA-N	280.44550	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9-	9Z,12E-octadecadienoic acid	cis-9, trans-12-octadecadienoic acid	(9Z,12E)-octadeca-9,12-dienoic acid		chebi:25627		cas	2420-42-0;	;metacyc	CPD-8203;	;reaxys	1727102;	;formula	C18H32O2;	;lipid_maps_instance	LMFA01030121
chebi:126014				[(8R,9R,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		481.652	CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@H]([C@H]3CO)C4=CC=C(C=C4)C#CCN(C)C	OWCQDSOVMCWDRH-ZWEKWIFMSA-N	InChI=1S/C27H35N3O3S/c1-21-9-4-5-11-26(21)34(32,33)29-17-6-7-18-30-24(19-29)27(25(30)20-31)23-14-12-22(13-15-23)10-8-16-28(2)3/h4-5,9,11-15,24-25,27,31H,6-7,16-20H2,1-3H3/t24-,25+,27+/m0/s1	C27H35N3O3S				lincs	LSM-37581;	;formula	C27H35N3O3S
chebi:62709				Man-1-2-Ins-1-P-Cer(t20:0/24:0)		MIPC-B	C56H110NO17P	MIPC-2	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC	1100.44290	BMNKZXNVALZWPP-FVBHBDHUSA-N	InChI=1S/C56H110NO17P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-45(60)57-42(46(61)43(59)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)41-71-75(69,70)74-55-52(67)50(65)49(64)51(66)54(55)73-56-53(68)48(63)47(62)44(40-58)72-56/h42-44,46-56,58-59,61-68H,3-41H2,1-2H3,(H,57,60)(H,69,70)/t42-,43?,44+,46-,47+,48-,49+,50+,51-,52+,53-,54+,55+,56?/m0/s1	(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate	mannose-inositol-P-ceramide-B	1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)icosyl hydrogen phosphate]		chebi:65000		formula	C56H110NO17P
chebi:18127		chebi:22974	chebi:3288	chebi:44370	chebi:13928		cadaverine		1,5-Diaminopentane	Pentamethylenediamine	VHRGRCVQAFMJIZ-UHFFFAOYSA-N	pentane-1,5-diamine	Cadaverine	1,5-pentamethylenediamine	C5H14N2	102.17810	NCCCCCN	PENTANE-1,5-DIAMINE	InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2	DAPE	1,5-Pentanediamine		chebi:35411		wikipedia	Cadaverine;	;pdbechem	N2P;	;kegg	C01672;	;formula	C5H14N2;	;cas	462-94-2;	;metacyc	CADAVERINE;	;knapsack	C00001403;	;pmid	16668466	11517436	11397445	23811038	10930630	23794626	17439666	16346523	23561112	23887488;	;beilstein	1697256;	;hmdb	HMDB02322;	;gmelin	2310;	;drugbank	DB03854;	;reaxys	1697256
chebi:68493				dTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose(2-)		dTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose	YHXQWYBLXUELDA-HYPDDMKDSA-L	587.36560	thymidine 5'-[3-(4-acetamido-4,6-dideoxy-alpha-D-galactopyranosyl) diphosphate]	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O	C18H27N3O15P2	InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-2/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1		chebi:61562		metacyc	TDP-FUC4NAC;	;formula	C18H27N3O15P2;	;pmid	17905981
chebi:62042				progesterone 3-O-(carboxymethyl)oxime		C23H33NO4	{[(20-oxopregn-4-en-3-ylidene)amino]oxy}acetic acid	P4-3-CMO	387.51240	progesterone 3-carboxymethyloxime	InChI=1S/C23H33NO4/c1-14(25)18-6-7-19-17-5-4-15-12-16(24-28-13-21(26)27)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,17-20H,4-11,13H2,1-3H3,(H,26,27)/t17-,18+,19-,20-,22-,23+/m0/s1	[H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O)=NOCC(O)=O	PPELYUTTZHLIAZ-CSPZMSETSA-N	P4 3-carboxymethyloxime		chebi:36816	chebi:36885	chebi:25384		cas	50909-89-2;	;pmid	2428138	725976	8496956	18791859;	;formula	C23H33NO4;	;reaxys	6241892
chebi:69841				Saniculamoid B		[H][C@@]12O[C@]1(CO)CC[C@H](O)[C@@]1(C)CC[C@H](C(C)C)[C@@]21[H]	WAYKLJZCQJLECB-DBWOOVFOSA-N	C15H26O3	InChI=1S/C15H26O3/c1-9(2)10-4-6-14(3)11(17)5-7-15(8-16)13(18-15)12(10)14/h9-13,16-17H,4-8H2,1-3H3/t10-,11+,12+,13+,14-,15+/m1/s1	254.36510	(1aS,4S,4aS,7R,7aR,7bS)-1a-(Hydroxymethyl)-7-isopropyl-4a-methyldecahydroazuleno[4,5-b]oxiren-4-ol				pmid	21561060;	;formula	C15H26O3
chebi:66865				phosphatidylcholine 40:1		PC 40:1	phosphatidylcholine(40:1)	PC(40:1)	GPCho(40:1)	C48H94NO8P	844.23562		chebi:57643		formula	C48H94NO8P
chebi:94655				2,2-dimethylpropanoyloxymethyl (2S,5S,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate		CC1([C@@H](N2[C@@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C	439.571	NPGNOVNWUSPMDP-VYDXJSESSA-N	C21H33N3O5S	InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15+,17+/m1/s1		chebi:46874		lincs	LSM-5651;	;formula	C21H33N3O5S
chebi:91330				2-(6,7-dimethoxy-4-quinazolinyl)-5-(2-pyridinyl)-1,2,4-triazol-3-amine		349.347	ILBRKJBKDGCSCB-UHFFFAOYSA-N	InChI=1S/C17H15N7O2/c1-25-13-7-10-12(8-14(13)26-2)20-9-21-16(10)24-17(18)22-15(23-24)11-5-3-4-6-19-11/h3-9H,1-2H3,(H2,18,22,23)	COC1=C(C=C2C(=C1)C(=NC=N2)N3C(=NC(=N3)C4=CC=CC=N4)N)OC	C17H15N7O2				lincs	LSM-1009;	;formula	C17H15N7O2
chebi:28381		chebi:4128	chebi:20940		D-fucono-1,4-lactone		162.141	C[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O	D-Fucono-1,4-lactone	C6H10O5	D-fucono-1,4-lactone	InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4-,5+/m1/s1	VASLEPDZAKCNJX-AIHAYLRMSA-N		chebi:24117		kegg	C06158;	;formula	C6H10O5
chebi:33754				trionic acid		trionic acid	aldotrionic acids	trionic acids		chebi:22301		
chebi:118086				N-[2-[(2S,5R,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide		C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)C2CC2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	InChI=1S/C18H25FN2O5S/c19-13-2-1-3-15(10-13)27(24,25)21-16-7-6-14(26-17(16)11-22)8-9-20-18(23)12-4-5-12/h1-3,10,12,14,16-17,21-22H,4-9,11H2,(H,20,23)/t14-,16+,17-/m0/s1	400.467	UXNIMKIHWHNNEY-UAGQMJEPSA-N	C18H25FN2O5S				lincs	LSM-29535;	;formula	C18H25FN2O5S
chebi:31402				cinnamyl acetate		InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3	acetic acid cinnamyl ester	3-phenylallyl acetate	1-acetoxy-3-phenyl-2-propene	3-phenyl-2-propen-1-ol acetate	3-phenyl-2-propen-1-yl acetate	3-phenylprop-2-en-1-yl acetate	1-phenyl-3-acetoxyprop-1-ene	PhCH=CHCH2OAc	3-Phenyl-2-propenyl acetate	C11H12O2	Cinnamyl acetate	cinnamyl acetate	CC(=O)OCC=Cc1ccccc1	176.21180	gamma-phenylallyl acetate	WJSDHUCWMSHDCR-UHFFFAOYSA-N		chebi:47622		kegg	C12299;	;formula	C11H12O2;	;cas	103-54-8;	;patent	CN101260042;	;pmid	23586860	15237942	18031892	9628024;	;reaxys	2046000
chebi:12931				D-galactonate		InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4+,5-/m1/s1	195.14730	D-galactonate	C6H11O7	D-Galactonate	OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O	RGHNJXZEOKUKBD-MGCNEYSASA-M		chebi:24148		kegg	C00880;	;formula	C6H11O7
chebi:52004				Cy3B dye NHS ester		InChI=1S/C35H35N3O8S/c1-34(2)23-15-19(16-31(41)46-38-29(39)9-10-30(38)40)5-7-25(23)36-13-11-27-21(32(34)36)18-22-28(45-27)12-14-37-26-8-6-20(47(42,43)44)17-24(26)35(3,4)33(22)37/h5-8,15,17-18,27-28H,9-14,16H2,1-4H3	C35H35N3O8S	PLHHGVSUNRYQLJ-UHFFFAOYSA-N	CC1(C)c2cc(CC(=O)ON3C(=O)CCC3=O)ccc2N2CCC3OC4CC[N+]5=C(C4=CC3=C12)C(C)(C)c1cc(ccc51)S([O-])(=O)=O	14-{2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl}-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate	657.73300	2-{2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl}-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-14-sulfonate	Cy3B dye N-hydroxysuccinimidyl ester				beilstein	10509552;	;formula	C35H35N3O8S
chebi:71430				3-oxoisopentadecanoyl-CoA(4-)		CC(C)CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	MAMJAMHAMPVLFR-VTINEICCSA-J	3-oxoisopentadecanoyl-CoA	C36H58N7O18P3S	13-methyl-3-oxotetradecanoyl-coenzyme A(4-)	1001.86800	InChI=1S/C36H62N7O18P3S/c1-23(2)12-10-8-6-5-7-9-11-13-24(44)18-27(46)65-17-16-38-26(45)14-15-39-34(49)31(48)36(3,4)20-58-64(55,56)61-63(53,54)57-19-25-30(60-62(50,51)52)29(47)35(59-25)43-22-42-28-32(37)40-21-41-33(28)43/h21-23,25,29-31,35,47-48H,5-20H2,1-4H3,(H,38,45)(H,39,49)(H,53,54)(H,55,56)(H2,37,40,41)(H2,50,51,52)/p-4/t25-,29-,30-,31+,35-/m1/s1	3-oxoisopentadecanoyl-coenzyme A(4-)	13-methyl-3-oxomyristoyl-CoA(4-)	13-methyl-3-oxotetradecanoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(13-methyl-3-oxotetradecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	13-methyl-3-oxomyristoyl-coenzyme A(4-)		chebi:84948	chebi:57347		formula	C36H58N7O18P3S
chebi:116123				N-[1-(1H-benzimidazol-2-yl)-2-thiophen-2-ylethenyl]-3,4-dimethoxybenzamide		405.471	InChI=1S/C22H19N3O3S/c1-27-19-10-9-14(12-20(19)28-2)22(26)25-18(13-15-6-5-11-29-15)21-23-16-7-3-4-8-17(16)24-21/h3-13H,1-2H3,(H,23,24)(H,25,26)	COC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CS2)C3=NC4=CC=CC=C4N3)OC	WLKUKVVCHULREC-UHFFFAOYSA-N	C22H19N3O3S		chebi:51681		lincs	LSM-27579;	;formula	C22H19N3O3S
chebi:1088				2-deoxystreptamine 4-phosphate		2-Deoxystreptamine 4-phosphate	UBXDUQZBZKTGSW-FPRJBGLDSA-N	InChI=1S/C6H15N2O6P/c7-2-1-3(8)6(5(10)4(2)9)14-15(11,12)13/h2-6,9-10H,1,7-8H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1	N[C@@H]1C[C@H](N)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O	242.167	C6H15N2O6P				kegg	C03980;	;formula	C6H15N2O6P
chebi:69871				ajugaciliatin J		InChI=1S/C25H38O7/c1-5-16(2)22(29)32-15-24(30)9-6-7-19-23(4,10-8-18-12-21(28)31-13-18)17(3)11-20(27)25(19,24)14-26/h5,12,17,19-20,26-27,30H,6-11,13-15H2,1-4H3/b16-5+/t17-,19-,20+,23+,24+,25+/m1/s1	C25H38O7	C\\C=C(/C)C(=O)OC[C@@]1(O)CCC[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)C[C@H](O)[C@@]12CO	{(1R,4aR,5S,6R,8S,8aR)-1,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]decahydronaphthalen-1-yl}methyl (2E)-2-methylbut-2-enoate	MKJOVGRMTQOYAQ-DONKYKGPSA-N	450.56500	4alpha,6alpha,19-trihydroxy-18-tigloyloxyneo-clerod-13-en-15,16-olide		chebi:51702	chebi:49193	chebi:50523		pmid	21682262;	;formula	C25H38O7;	;reaxys	21728539
chebi:70153				Colletotrialide, (+)-		CCCC(=O)CC[C@H]1OC(=O)c2c(O)c(OC)c(OC)cc12	C16H20O6	InChI=1S/C16H20O6/c1-4-5-9(17)6-7-11-10-8-12(20-2)15(21-3)14(18)13(10)16(19)22-11/h8,11,18H,4-7H2,1-3H3/t11-/m1/s1	308.32640	(+)-(3R)-7-hydroxy-5,6-dimethoxy-3-(3-oxohexyl)-3H-2-benzofuran-1-one	ZMZJTAURJHTVMU-LLVKDONJSA-N				pmid	21174408;	;formula	C16H20O6
chebi:5163		chebi:288733	chebi:159901		fosinopril		(2S,4S)-4-cyclohexyl-1-{2-[(2-methyl-1-propionyloxy-propoxy)-(4-phenyl-butyl)-phosphinoyl]-acetyl}-pyrrolidine-2-carboxylic acid	InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1	BIDNLKIUORFRQP-FKDWWROVSA-N	(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid	(4S)-4-cyclohexyl-1-({[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)-L-proline	563.66250	(S)-4-Cyclohexyl-1-{2-[(2-methyl-1-propionyloxy-propoxy)-(4-phenyl-butyl)-phosphinoyl]-acetyl}-pyrrolidine-2-carboxylic acid	Fosinopril	[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C(O)=O)C1CCCCC1	C30H46NO7P	fosinopril				beilstein	8176492;	;lincs	LSM-6485;	;kegg	D07992	C07016;	;formula	C30H46NO7P	563.66250;	;drugbank	DB00492;	;cas	98048-97-6;	;patent	CN101367839	EP2264039	US2010297711	US4337201;	;pmid	11937741	22729889	8285178	9195116	18209565
chebi:125876				1-[(1R,2aR,8bR)-1-(hydroxymethyl)-2-(phenylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-methoxyethanone		InChI=1S/C21H24N2O3/c1-26-14-20(25)23-12-18-21(16-9-5-6-10-17(16)23)19(13-24)22(18)11-15-7-3-2-4-8-15/h2-10,18-19,21,24H,11-14H2,1H3/t18-,19-,21+/m0/s1	MGHMIPQLSFYHQM-IRFCIJBXSA-N	COCC(=O)N1C[C@H]2[C@H]([C@@H](N2CC3=CC=CC=C3)CO)C4=CC=CC=C41	C21H24N2O3	352.428				lincs	LSM-37443;	;formula	C21H24N2O3
chebi:41242				N-[3-cyano-6-(3-piperidin-1-ylpropanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]naphthalene-1-carboxamide		N-{3-CYANO-6-[3-(1-PIPERIDINYL)PROPANOYL]-4,5,6,7-TETRAHYDROTHIENO[2,3-C]PYRIDIN-2-YL}1-NAPHTHALENECARBOXAMIDE	N-[3-cyano-6-(3-piperidin-1-ylpropanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]naphthalene-1-carboxamide	[H]N(C(=O)c1c([H])c([H])c([H])c2c([H])c([H])c([H])c([H])c12)c1sc2c(c1C#N)C([H])([H])C([H])([H])N(C(=O)C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C2([H])[H]	472.60298	PRZGSWGFNRYBIP-UHFFFAOYSA-N	InChI=1S/C27H28N4O2S/c28-17-23-21-11-16-31(25(32)12-15-30-13-4-1-5-14-30)18-24(21)34-27(23)29-26(33)22-10-6-8-19-7-2-3-9-20(19)22/h2-3,6-10H,1,4-5,11-16,18H2,(H,29,33)	C27H28N4O2S		chebi:18379	chebi:48739		pdbechem	C0M;	;formula	C27H28N4O2S
chebi:110113				N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		HNBFIRYNWWOTHM-AOJNWGRGSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)CC3=CN=CC=C3)[C@@H](C)CO	527.678	InChI=1S/C28H37N3O5S/c1-20(2)8-6-9-23-11-12-27-25(14-23)36-26(21(3)17-31(22(4)19-32)37(27,34)35)18-30(5)28(33)15-24-10-7-13-29-16-24/h7,10-14,16,20-22,26,32H,8,15,17-19H2,1-5H3/t21-,22-,26+/m0/s1	C28H37N3O5S		chebi:35618		lincs	LSM-21540;	;formula	C28H37N3O5S
chebi:99295				1-(3-fluorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-11-19(28-24(31)27-18-7-5-6-17(25)10-18)8-9-20(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22-/m0/s1	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C	C24H31FN4O4	458.527	BTAIGOZCFZRKBT-DMPWYTOCSA-N		chebi:24995		lincs	LSM-10674;	;formula	C24H31FN4O4
chebi:32404				benzenesulfinic acid		benzenesulfinic acid	142.17664	benzenesulphinic acid	JEHKKBHWRAXMCH-UHFFFAOYSA-N	InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)	OS(=O)c1ccccc1	C6H6O2S		chebi:37783		cas	618-41-7;	;beilstein	636331;	;gmelin	27300;	;formula	C6H6O2S
chebi:31131				5-Deoxodihydrokalafungin		C16H16O5	InChI=1S/C16H16O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-4,8,11,17H,5-7H2,1H3,(H,18,19)/t8-,11+/m1/s1	DDHK	BGCANOPAKSHGIV-KCJUWKMLSA-N	C[C@H]1O[C@H](CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2	5-Deoxodihydrokalafungin	288.296				kegg	C12435;	;formula	C16H16O5
chebi:91322				phosphatidylcholine 35:4		phosphatidylcholine(35:4)	C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*	C43H78NO8P	PC 35:4	PC(35:4)	768.0551		chebi:57643		pmid	25502724	24114462;	;formula	C43H78NO8P
chebi:132527				1-O-alkyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		244.035	C6H13O8PR	O(P(=O)(OC[C@H](CO)O)[O-])C[C@H](O)CO*		chebi:132533		formula	C6H13O8PR
chebi:58979				3-[(4-carboxyphenyl)diazenyl]-N-AcTyrGlyGly		N-acetyl-3-[(E)-(4-carboxyphenyl)diazenyl]-L-tyrosylglycylglycine	485.44670	InChI=1S/C22H23N5O8/c1-12(28)25-17(21(33)24-10-19(30)23-11-20(31)32)9-13-2-7-18(29)16(8-13)27-26-15-5-3-14(4-6-15)22(34)35/h2-8,17,29H,9-11H2,1H3,(H,23,30)(H,24,33)(H,25,28)(H,31,32)(H,34,35)/b27-26+/t17-/m0/s1	3-(p-carboxyphenylazo)-N-acetyl-L-tyrosylglycylglycine	C22H23N5O8	LLGJFVUWWWCPKB-QUNNOBFSSA-N	3-(p-carboxyphenylazo)-N-acetyl-L-YGG	CC(=O)N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccc(cc1)C(O)=O)C(=O)NCC(=O)NCC(O)=O		chebi:47923		pmid	77841;	;formula	C22H23N5O8
chebi:125832				tridecanoate		InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)/p-1	CCCCCCCCCCCCC([O-])=O	C13H25O2	tridecanoic acid anion	tridecanoate	213.33640	SZHOJFHSIKHZHA-UHFFFAOYSA-M		chebi:57560	chebi:78120		reaxys	3904805;	;formula	C13H25O2
chebi:105654				3,5-dimethyl-1-[(7-methyl-2-naphthalenyl)sulfonyl]pyrazole		ITZUIVKJVHJKKG-UHFFFAOYSA-N	C16H16N2O2S	InChI=1S/C16H16N2O2S/c1-11-4-5-14-6-7-16(10-15(14)8-11)21(19,20)18-13(3)9-12(2)17-18/h4-10H,1-3H3	CC1=CC2=C(C=C1)C=CC(=C2)S(=O)(=O)N3C(=CC(=N3)C)C	300.377				lincs	LSM-17017;	;formula	C16H16N2O2S
chebi:127969				[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-[oxo(pyridin-4-yl)methyl]-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-(4-oxanyl)methanone		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)C(=O)C5=CC=NC=C5)C(=O)C6CCOCC6)CO	C30H36N4O5	InChI=1S/C30H36N4O5/c1-32-24-17-22(38-2)3-4-23(24)26-27(32)25(18-35)34(29(37)21-7-15-39-16-8-21)19-30(26)9-13-33(14-10-30)28(36)20-5-11-31-12-6-20/h3-6,11-12,17,21,25,35H,7-10,13-16,18-19H2,1-2H3/t25-/m1/s1	NXAONDQDXIFKOW-RUZDIDTESA-N	532.632				lincs	LSM-39525;	;formula	C30H36N4O5
chebi:88991				DG(18:4(6Z,9Z,12Z,15Z)/18:1(11Z)/0:0)		Diacylglycerol	O(C[C@](CO)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])C(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	Diglyceride	Diacylglycerol(18:4/18:1)	DAG(18:4n3/18:1n7)	C39H66O5	Diacylglycerol(18:4n3/18:1n7)	(2S)-3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate	DAG(18:4/18:1)	DG(36:5)	InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,23,25,37,40H,3-4,6,8-10,12,15,18,20-22,24,26-36H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,25-23-/t37-/m0/s1	QFHXBFXVSWPVCA-JRRRHNQSSA-N	Diacylglycerol(36:5)	DG(18:4n3/18:1n7)	DAG(36:5)	DG(18:4w3/18:1w7)	DAG(18:4w3/18:1w7)	Diacylglycerol(18:4w3/18:1w7)	614.940	DG(18:4/18:1)	1-Stearidonoyl-2-vaccenoyl-sn-glycerol		chebi:18035		hmdb	HMDB07333;	;pmid	20671299;	;formula	C39H66O5
chebi:90429				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/16:0)		(2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	GD1-d18:1/16:0	NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/16:0)	C82H144N4O39	InChI=1S/C82H144N4O39/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(96)46(86-56(101)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-114-76-65(107)64(106)68(54(40-91)117-76)119-78-67(109)74(125-82(80(112)113)35-49(98)58(84-44(4)94)72(123-82)61(103)51(100)37-88)69(55(41-92)118-78)120-75-59(85-45(5)95)70(62(104)52(38-89)115-75)121-77-66(108)73(63(105)53(39-90)116-77)124-81(79(110)111)34-48(97)57(83-43(3)93)71(122-81)60(102)50(99)36-87/h30,32,46-55,57-78,87-92,96-100,102-109H,6-29,31,33-42H2,1-5H3,(H,83,93)(H,84,94)(H,85,95)(H,86,101)(H,110,111)(H,112,113)/b32-30+/t46-,47+,48-,49-,50+,51+,52+,53+,54+,55+,57+,58+,59+,60+,61+,62-,63-,64+,65+,66+,67+,68+,69-,70+,71+,72+,73-,74+,75-,76+,77-,78-,81-,82-/m0/s1	DOJNPEGQAGROHH-JIILTNDZSA-N	[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)NC(=O)C)O[C@]5(O[C@]([C@H](NC(=O)C)[C@H](C5)O)([C@@H]([C@H](O)CO)O)[H])C(=O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCC)O)O	1810.027		chebi:36543		formula	C82H144N4O39;	;lipid_maps_instance	LMSP0601AS01
chebi:116201				2-methyl-N-[(5-nitro-2-furanyl)methylideneamino]-3-imidazo[1,2-a]pyridinecarboxamide		RZLDQCPWBBEYSG-UHFFFAOYSA-N	313.269	CC1=C(N2C=CC=CC2=N1)C(=O)NN=CC3=CC=C(O3)[N+](=O)[O-]	InChI=1S/C14H11N5O4/c1-9-13(18-7-3-2-4-11(18)16-9)14(20)17-15-8-10-5-6-12(23-10)19(21)22/h2-8H,1H3,(H,17,20)	C14H11N5O4				lincs	LSM-27657;	;formula	C14H11N5O4
chebi:68584				ezogabine		D-23129	303.33140	N-(2-Amino-4-(4-fluorobenzylamino)-phenyl) carbamic acid ethyl ester	retigabine	N-(2-Amino-4-(4-fluorobenzylamino)phenyl)carbamic acid ethyl ester	Ethyl 2-amino-4-((p-fluorobenzyl)amino)carbanilate	PCOBBVZJEWWZFR-UHFFFAOYSA-N	InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)	ethyl {2-amino-4-[(4-fluorobenzyl)amino]phenyl}carbamate	Potiga	CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N	C16H18FN3O2		chebi:23003		wikipedia	Ezogabine;	;kegg	D09569	C13826;	;formula	C16H18FN3O2;	;cas	150812-12-7;	;patent	US6348486	WO2011012659	US2012053238	WO2007090409	US2002111379	US2002015730	US2002183395	US5384330;	;reaxys	8072099;	;pmid	22991134
chebi:85316				(R)-ethylmalonyl-CoA(5-)		InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t13-,14-,17-,18-,19+,23-/m1/s1	876.59700	(2R)-ethylmalonyl-CoA	VUGZQVCBBBEZQE-XGVFZYDCSA-I	C26H37N7O19P3S	CC[C@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:29067		formula	C26H37N7O19P3S
chebi:123131				2-[(1R,3S,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		597.634	C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6	C34H32FN3O6	DKMWIPSTNBBBEH-KZGYLPGGSA-N	InChI=1S/C34H32FN3O6/c35-28-8-4-5-9-29(28)38-34(41)37-22-12-15-30-26(16-22)27-17-25(43-31(20-39)33(27)44-30)18-32(40)36-19-21-10-13-24(14-11-21)42-23-6-2-1-3-7-23/h1-16,25,27,31,33,39H,17-20H2,(H,36,40)(H2,37,38,41)/t25-,27+,31+,33-/m0/s1		chebi:35618		lincs	LSM-34573;	;formula	C34H32FN3O6
chebi:105014				2-[(4-chlorophenyl)sulfonyl-(2-pyridinyl)amino]acetic acid		InChI=1S/C13H11ClN2O4S/c14-10-4-6-11(7-5-10)21(19,20)16(9-13(17)18)12-3-1-2-8-15-12/h1-8H,9H2,(H,17,18)	KXCQCBUYPBXGDG-UHFFFAOYSA-N	C1=CC=NC(=C1)N(CC(=O)O)S(=O)(=O)C2=CC=C(C=C2)Cl	326.757	C13H11ClN2O4S		chebi:35358		lincs	LSM-16377;	;formula	C13H11ClN2O4S
chebi:6696				Marrubiin		C20H28O4	332.435	HQLLRHCTVDVUJB-OBHOOXMTSA-N	Marrubiin	C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]1(O)CCc1ccoc1	InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1		chebi:37581		cas	465-92-9;	;kegg	C09128;	;knapsack	C00003452;	;formula	C20H28O4
chebi:82060				thiophanate		Thiophanat	diethyl N,N'-[1,2-phenylenebis(azanediylcarbonothioyl)]dicarbamate	diethyl N,N'-[1,2-phenylenebis(iminocarbonothioyl)]bis[carbamate]	1,2-Di-(3-ethoxycarbonyl-2-thioureido)benzene	InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)	4,4'-o-Phenylenebis(ethyl 3-thioallophanate)	diethyl (1,2-phenylenedicarbamothioyl)biscarbamate	Diethyl 4,4'-o-phenylenebis(3-thioallophanate)	YFNCATAIYKQPOO-UHFFFAOYSA-N	CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC	370.44700	1,2-Bis(3-(ethoxycarbonyl)-2-thioureido)benzene	1,2-Bis(3-ethoxycarbonyl-2-thioureido) benzene	C14H18N4O4S2	Ethyl thiophanate		chebi:23003	chebi:87061		cas	23564-06-9;	;pesticides	thiophanate;	;kegg	C18918;	;reaxys	939969;	;formula	C14H18N4O4S2
chebi:65818				dzununcanone		[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C(C(C)=O)/C(=C\\C(=O)OC)[C@]3(C)CC[C@@]21C)C(=O)OC	C30H42O5	InChI=1S/C30H42O5/c1-19(31)20-9-10-22-28(4,21(20)17-24(32)34-7)14-16-30(6)23-18-27(3,25(33)35-8)12-11-26(23,2)13-15-29(22,30)5/h9-10,17,23H,11-16,18H2,1-8H3/b21-17+/t23-,26-,27-,28+,29-,30+/m1/s1	3,24-dinor-2,4-seco-4-oxo-friedelan-1(10),5,7-triene-2,29-dioic acid dimethylester	RJLTUQKBCWHJFJ-ACCWSZCWSA-N	methyl (3R,4aR,4bS,6aR,7Z,10bS,12aS)-8-acetyl-7-(2-methoxy-2-oxoethylidene)-3,4b,6a,10b,12a-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,10b,11,12,12a-tetradecahydrochrysene-3-carboxylate	482.65150		chebi:51867	chebi:25248	chebi:51702		pmid	17385912;	;formula	C30H42O5;	;reaxys	11223004
chebi:132268				dacomitinib		InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+	PF 00299804-03	C24H25ClFN5O2	PF-00299804	LVXJQMNHJWSHET-AATRIKPKSA-N	ClC=1C=C(NC2=NC=NC=3C2=CC(NC(=O)\\C=C\\CN4CCCCC4)=C(OC)C3)C=CC1F	dacomitinibum	469.940	PF-00299804-03	(2E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(piperidin-1-yl)but-2-enamide	dacomitinib		chebi:51751		wikipedia	Dacomitinib;	;pdbechem	1C9;	;kegg	D09883;	;formula	C24H25ClFN5O2;	;cas	1110813-31-4;	;pmid	27289242	26179237	25669172	22761403	26899759	22753918	27070370	26768165	24853121	26792360;	;reaxys	12400147
chebi:76339				dodecanedioyl-CoA		11-carboxyundecanoyl-CoA	dodecanedioyl-coenzyme A	C33H56N7O19P3S	InChI=1S/C33H56N7O19P3S/c1-33(2,28(46)31(47)36-14-13-22(41)35-15-16-63-24(44)12-10-8-6-4-3-5-7-9-11-23(42)43)18-56-62(53,54)59-61(51,52)55-17-21-27(58-60(48,49)50)26(45)32(57-21)40-20-39-25-29(34)37-19-38-30(25)40/h19-21,26-28,32,45-46H,3-18H2,1-2H3,(H,35,41)(H,36,47)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/t21-,26-,27-,28+,32-/m1/s1	11-carboxyundecanoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxyundecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	979.82000	AWMCEAXIMVYOKU-HTKIKNFPSA-N	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC(O)=O		chebi:37555		formula	C33H56N7O19P3S
chebi:114213				1-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonyl-4-piperidinecarboxylic acid ethyl ester		C21H23Cl2NO4S	456.384	CCOC(=O)C1(CCN(CC1)CC2=CC=C(C=C2)Cl)S(=O)(=O)C3=CC=C(C=C3)Cl	SLDHMWQQBRXOPJ-UHFFFAOYSA-N	InChI=1S/C21H23Cl2NO4S/c1-2-28-20(25)21(29(26,27)19-9-7-18(23)8-10-19)11-13-24(14-12-21)15-16-3-5-17(22)6-4-16/h3-10H,2,11-15H2,1H3				lincs	LSM-25674;	;formula	C21H23Cl2NO4S
chebi:31772				levobupivacaine hydrochloride (anhydrous)		InChI=1S/C18H28N2O.ClH/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H/t16-;/m0./s1	levobupivacaine monohydrochloride	(S)-1-butyl-2',6'-pipecoloxylidide hydrochloride	Cl.CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C	(-)-bupivacaine hydrochloride	(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium chloride	(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride	324.88900	(S)-1-butyl-2',6'-pipecoloxylidide monohydrochloride	Chirocaine	SIEYLFHKZGLBNX-NTISSMGPSA-N	levobupivacaine hydrochloride	C18H29ClN2O	levobupivacaine HCl		chebi:77441		kegg	D01287;	;formula	C18H29ClN2O;	;cas	27262-48-2;	;drugbank	DB01002;	;pmid	15454582	17376254	15223079	15758086	24005134;	;reaxys	8879953
chebi:30424				trihydridobismuthate(.1-)		YDYZZUCYZMTPKI-UHFFFAOYSA-N	BiH3	bismuthanuidyl	trihydridobismuthate(.1-)	[H][Bi-]([H])[H]	[BiH3](.-)	212.00420	BiH3(.-)	InChI=1S/Bi.3H/q-1;;;				formula	BiH3
chebi:96487				LSM-7866		InChI=1S/C30H41N3O5S/c1-22-19-33(23(2)21-34)39(36,37)29-17-16-25(15-14-24-10-6-4-7-11-24)18-27(29)38-28(22)20-32(3)30(35)31-26-12-8-5-9-13-26/h4,6-7,10-11,14-18,22-23,26,28,34H,5,8-9,12-13,19-21H2,1-3H3,(H,31,35)/t22-,23+,28+/m1/s1	555.731	C30H41N3O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	DIBJIDYNEHVBAV-IWHLBADBSA-N				lincs	LSM-7866;	;formula	C30H41N3O5S
chebi:78052				tetracosapentaenoate		C24H37O2	[O-]C([*])=O	357.5494		chebi:76567	chebi:58950		formula	C24H37O2
chebi:117105				1-ethyl-N-[(4-methoxyphenyl)methyl]-5-benzimidazolamine		281.353	CCN1C=NC2=C1C=CC(=C2)NCC3=CC=C(C=C3)OC	InChI=1S/C17H19N3O/c1-3-20-12-19-16-10-14(6-9-17(16)20)18-11-13-4-7-15(21-2)8-5-13/h4-10,12,18H,3,11H2,1-2H3	C17H19N3O	BTUKXUOJPKBPIP-UHFFFAOYSA-N				lincs	LSM-28552;	;formula	C17H19N3O
chebi:81377				(+)-nootkatone		218.335	C15H22O	InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1	[C@@]12(C(CC[C@](C1)(C(C)=C)[H])=CC(C[C@H]2C)=O)C	nootkatone	WTOYNNBCKUYIKC-JMSVASOKSA-N	(4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one		chebi:51689		wikipedia	Nootkatone;	;kegg	C17914;	;hmdb	HMDB13687;	;formula	C15H22O;	;cas	4674-50-4;	;patent	US2012045806;	;pmid	16272746	22308777	24704449	19333595	19630428	21354294	25326849	15962787	24747046	22238870	24938835	25189516	23025184	11441443;	;knapsack	C00016987
chebi:10583				kappa-carrageenan		788.65964	(C12H17O12S)n	(1->4)-3,6-anhydro-alpha-D-galactopyranosyl-(1->3)-4-O-sulfonato-beta-D-galactopyranan	kappa-Carrageenan	kappa-carrageenans		chebi:3435		cas	11114-20-8;	;beilstein	8971047;	;kegg	C02607;	;formula	(C12H17O12S)n
chebi:75071				1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate		PA(16:1(9Z)/16:1(9Z))	[H][C@@](COC(=O)CCCCCCC\\C=C/CCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCC	InChI=1S/C35H65O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,33H,3-12,17-32H2,1-2H3,(H2,38,39,40)/b15-13-,16-14-/t33-/m1/s1	1,2-dipalmitoleoyl-sn-glycerol 3-phosphate	644.85960	(2R)-3-(phosphonooxy)propane-1,2-diyl (9Z,9'Z)bis-hexadec-9-enoate	C35H65O8P	1,2-di-(9Z-hexadecenoyl)-sn-glycero-3-phosphate	YLDMPBGXNLGSQO-BFEVMTRQSA-N		chebi:29089		formula	C35H65O8P;	;lipid_maps_instance	LMGP10010969
chebi:62412				phenazine-1-carboxylic acid		224.21480	OC(=O)c1cccc2nc3ccccc3nc12	1-Phenazinecarboxylic acid	1-Carboxylic acid phenazine	Phenazin-1-carbonsaeure	1-carboxyphenazine	Phenazinecarboxylic acid	C13H8N2O2	InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17)	JGCSKOVQDXEQHI-UHFFFAOYSA-N		chebi:33859	chebi:25384		cas	2538-68-3;	;formula	C13H8N2O2;	;beilstein	183818;	;reaxys	183818;	;metacyc	CPD-9522;	;pmid	12458768	23636695	14711317	22138981	22724439
chebi:83373				3-vinylbacteriochlorophyllide a(2-)		VYWCXAUPVNMURO-GOPMSDTHSA-K	CC[C@@H]1[C@@H](C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2	C35H34MgN4O5	614.97400	3-deacetyl-3-vinylbacteriochlorophyllide a	InChI=1S/C35H37N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,16-17,20-21H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/t16-,17+,20-,21+;/m1./s1		chebi:35757		formula	C35H34MgN4O5
chebi:101224				Ro 48-8071(1+)		InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3/p+1	449.377	6-[4-(4-bromobenzoyl)-3-fluorophenoxy]-N-methyl-N-(prop-2-en-1-yl)hexan-1-aminium	Ro 48-8071 cation	C23H28BrFNO2	CMYCCJYVZIMDFU-UHFFFAOYSA-O	C(=O)(C1=CC=C(C=C1F)OCCCCCC[NH+](CC=C)C)C=2C=CC(=CC2)Br				formula	C23H28BrFNO2
chebi:85876				triacylglycerol 54:6		TG(54:6)	879.38440	triacylglycerol(54:6)	TAG(54:6)	C57H98O6	[*]C(=O)OCC(COC([*])=O)OC([*])=O		chebi:17855		formula	C57H98O6
chebi:106293				(2R,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		372.258	C15H22BrN3O3	InChI=1S/C15H22BrN3O3/c1-9-7-19(10(2)8-20)15(21)12-4-11(16)5-18-14(12)22-13(9)6-17-3/h4-5,9-10,13,17,20H,6-8H2,1-3H3/t9-,10+,13+/m1/s1	WOUSVQRWYFHTGE-NRUUGDAUSA-N	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CNC)Br)[C@@H](C)CO		chebi:35618		lincs	LSM-17654;	;formula	C15H22BrN3O3
chebi:126394				N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		539.730	C27H45N3O6S	DRBRVKGUSIXHOZ-SBZFUYPRSA-N	InChI=1S/C27H45N3O6S/c1-19-15-30(20(2)18-31)27(32)24-14-23(28-37(5,33)34)11-12-25(24)36-21(3)8-6-7-13-35-26(19)17-29(4)16-22-9-10-22/h11-12,14,19-22,26,28,31H,6-10,13,15-18H2,1-5H3/t19-,20+,21-,26-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CC3		chebi:24995		lincs	LSM-37959;	;formula	C27H45N3O6S
chebi:121033				2'-amino-5',6'-dimethoxy-1'-spiro[cyclopentane-1,3'-indene]carbonitrile		COC1=C(C=C2C(=C1)C(=C(C23CCCC3)N)C#N)OC	C16H18N2O2	InChI=1S/C16H18N2O2/c1-19-13-7-10-11(9-17)15(18)16(5-3-4-6-16)12(10)8-14(13)20-2/h7-8H,3-6,18H2,1-2H3	NFVGRVXAXZDUKO-UHFFFAOYSA-N	270.327		chebi:37910		lincs	LSM-32476;	;formula	C16H18N2O2
chebi:28842		chebi:45710	chebi:25631		stearic acid		C18H36O2	InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)	18:0	Octadecanoic acid	284.478	CH3-[CH2]16-COOH	C(CCCCCCCCCC)CCCCCCC(=O)O	QIQXTHQIDYTFRH-UHFFFAOYSA-N	C18:0	Stearinsaeure	Oktadekansaeure	acide octadecanoique	octadecanoic acid	acide stearique	octadecoic acid	Octadecansaeure	STEARIC ACID	Stearate	n-octadecanoic acid		chebi:15904	chebi:39418	chebi:26607		wikipedia	Stearic_acid;	;pdbechem	STE;	;kegg	C01530	D00119;	;formula	C18H36O2;	;lipid_maps_instance	LMFA01010018;	;cas	57-11-4;	;metacyc	STEARIC_ACID;	;knapsack	C00001238;	;pmid	19468063	18982377	26884207	16448636	19838949	7763343	11425337	17439666	22735334;	;beilstein	608585;	;hmdb	HMDB00827;	;gmelin	11738;	;drugbank	DB03193;	;reaxys	608585
chebi:7965				Penicillin T		CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccc(N)cc3)C(=O)N2[C@H]1C(O)=O	STWKKPXWUYGWTR-MBNYWOFBSA-N	C16H19N3O4S	349.406	Penicillin T	InChI=1S/C16H19N3O4S/c1-16(2)12(15(22)23)19-13(21)11(14(19)24-16)18-10(20)7-8-3-5-9(17)6-4-8/h3-6,11-12,14H,7,17H2,1-2H3,(H,18,20)(H,22,23)/t11-,12+,14-/m1/s1		chebi:17334		kegg	C11749;	;formula	C16H19N3O4S
chebi:106370				N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide		C26H32N2O5S	CCC(=O)N(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC3=CC=CC=C3)[C@H](C)CO)C	484.610	InChI=1S/C26H32N2O5S/c1-5-26(30)27(4)17-24-19(2)16-28(20(3)18-29)34(31,32)25-14-13-22(15-23(25)33-24)12-11-21-9-7-6-8-10-21/h6-10,13-15,19-20,24,29H,5,16-18H2,1-4H3/t19-,20-,24-/m1/s1	RTCSRSPLRRSOHD-YOSAUDMPSA-N		chebi:35618		lincs	LSM-17729;	;formula	C26H32N2O5S
chebi:92417				N-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide		C15H13FN2O3S	320.340	InChI=1S/C15H13FN2O3S/c16-11-2-4-12(5-3-11)18-22(20,21)13-6-7-14-10(9-13)1-8-15(19)17-14/h2-7,9,18H,1,8H2,(H,17,19)	BANOCBYMYBHZCK-UHFFFAOYSA-N	C1CC(=O)NC2=C1C=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)F				lincs	LSM-2518;	;formula	C15H13FN2O3S
chebi:92584				(3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenyl-4-piperidinecarboxylic acid		C[C@@H]1CN(CC[C@@]1(C2=CC=CC=C2)C(=O)O)C3CCC(CC3)(C#N)C4=CC=C(C=C4)F	C26H29FN2O2	ZCGOMHNNNFPNMX-YHYDXASRSA-N	InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/t19-,23?,25?,26-/m1/s1	420.520				lincs	LSM-2731;	;formula	C26H29FN2O2
chebi:99525				4-[3-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[(4-methyl-1-piperazinyl)-oxomethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide		CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C(=O)N(C)C)C(=O)N5CCN(CC5)C	IQZRUSWQLPQALK-RGLUPAHUSA-N	C34H43N5O4S	617.804	InChI=1S/C34H43N5O4S/c1-34(2,3)44(43)39-22-27-21-28(33(42)38-17-15-37(6)16-18-38)35-31(30(27)29(39)14-19-40)26-9-7-8-25(20-26)23-10-12-24(13-11-23)32(41)36(4)5/h7-13,20-21,29,40H,14-19,22H2,1-6H3/t29-,44-/m0/s1				lincs	LSM-10904;	;formula	C34H43N5O4S
chebi:113599				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		CEYHIDAYCYBVJJ-GNBJCERTSA-N	599.602	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	InChI=1S/C30H32F3N5O5/c1-18-15-38(19(2)17-39)28(41)24-14-23(35-27(40)20-10-12-34-13-11-20)8-9-25(24)43-26(18)16-37(3)29(42)36-22-6-4-21(5-7-22)30(31,32)33/h4-14,18-19,26,39H,15-17H2,1-3H3,(H,35,40)(H,36,42)/t18-,19+,26+/m0/s1	C30H32F3N5O5				lincs	LSM-25031;	;formula	C30H32F3N5O5
chebi:30609				trisulfanide		[HS3](-)	KBMBVTRWEAAZEY-UHFFFAOYSA-M	HS3	trisulfanide	97.20594	InChI=1S/H2S3/c1-3-2/h1-2H/p-1	[H]SS[S-]	HSSS(-)				gmelin	558248;	;formula	HS3
chebi:95132				LSM-6400		CJDRUOGAGYHKKD-TXDKXUJTSA-N	InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11+,14?,15-,16?,17-,18?,19+,20+/m0/s1	326.433	CC[C@H]1[C@H]2CC3[C@H]4[C@@]5(C[C@@H](C2C5O)N3[C@@H]1O)C6=CC=CC=C6N4C	C20H26N2O2				lincs	LSM-6400;	;formula	C20H26N2O2
chebi:96730				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-naphthalenyl ester		509.598	C27H35N5O5	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)[C@@H](C)CO	InChI=1S/C27H35N5O5/c1-19-15-31(20(2)17-33)26(34)9-6-12-32-23(14-28-29-32)18-36-25(19)16-30(3)27(35)37-24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13-14,19-20,25,33H,6,9,12,15-18H2,1-3H3/t19-,20+,25-/m1/s1	PZGTZQIYRXDXGV-OHUGHZGNSA-N		chebi:24995		lincs	LSM-8109;	;formula	C27H35N5O5
chebi:109902				3-[(2R,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide		580.697	InChI=1S/C30H36N4O6S/c1-20-17-34(21(2)19-35)30(37)26-15-24(22-10-9-11-23(14-22)29(36)32(3)4)16-31-28(26)40-27(20)18-33(5)41(38,39)25-12-7-6-8-13-25/h6-16,20-21,27,35H,17-19H2,1-5H3/t20-,21-,27+/m1/s1	C30H36N4O6S	GYMQUQFWPBAZQS-GNMOFYLKSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO				lincs	LSM-21329;	;formula	C30H36N4O6S
chebi:131232				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		InChI=1S/C28H27F3N4O5/c29-28(30,31)17-3-5-18(6-4-17)34-27(38)35-19-7-8-23-21(10-19)22-11-20(39-24(15-36)26(22)40-23)12-25(37)33-14-16-2-1-9-32-13-16/h1-10,13,20,22,24,26,36H,11-12,14-15H2,(H,33,37)(H2,34,35,38)/t20-,22+,24+,26-/m0/s1	C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CN=CC=C5	IMICHJYMUCZKDW-RXDHMRHRSA-N	C28H27F3N4O5	556.534				lincs	LSM-14555;	;formula	C28H27F3N4O5
chebi:71733				phosphatidylethanolamine 38:0 zwitterion		C43H86NO8P	PE(38:0)	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PE 38:0	776.1186	phosphatidylethanolamine(38:0)		chebi:64612		formula	C43H86NO8P
chebi:84354				(4R)-3,4-dihydro-4-hydroxyphenylpyruvate		HDHFXEPVMQZSFA-ZETCQYMHSA-M	O[C@@H]1CC=C(CC(=O)C([O-])=O)C=C1	C9H9O4	3-[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-oxopropanoate	181.16590	InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-3,7,10H,4-5H2,(H,12,13)/p-1/t7-/m0/s1		chebi:64788		formula	C9H9O4
chebi:100166				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-methoxybenzenesulfonamide		RXCSFWYPJHKPEM-WUHHYYHUSA-N	InChI=1S/C26H32N2O7S/c1-33-18-6-5-7-20(13-18)36(31,32)27-17-8-9-23-21(12-17)22-14-19(34-24(16-29)26(22)35-23)15-25(30)28-10-3-2-4-11-28/h5-9,12-13,19,22,24,26-27,29H,2-4,10-11,14-16H2,1H3/t19-,22+,24+,26-/m1/s1	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)N5CCCCC5	516.609	C26H32N2O7S		chebi:35358		lincs	LSM-11543;	;formula	C26H32N2O7S
chebi:95727				2-cyclopropyl-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		InChI=1S/C29H35N3O5/c1-19-16-32(20(2)18-33)29(35)25-13-23(8-5-21-9-11-24(36-4)12-10-21)15-30-28(25)37-26(19)17-31(3)27(34)14-22-6-7-22/h9-13,15,19-20,22,26,33H,6-7,14,16-18H2,1-4H3/t19-,20-,26+/m1/s1	DPWYORMJDFEMPA-KYTVRQNUSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)CC4CC4)[C@H](C)CO	505.606	C29H35N3O5		chebi:51683		lincs	LSM-7106;	;formula	C29H35N3O5
chebi:86286				nitro fatty acid		nitro fatty acids		chebi:60690		formula	
chebi:80482				(6Z,9Z,12Z,15Z,18Z)-3-Hydroxytetracosapenta-6,9,12,15,18-enoyl-CoA		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1124.07600	NNEPPYNERZEJEE-QRAYRNKWSA-N	InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b9-8-,12-11-,15-14-,18-17-,21-20-/t33?,34-,38-,39-,40?,44-/m1/s1	C45H72N7O18P3S				kegg	C16388;	;formula	C45H72N7O18P3S
chebi:123851				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		OLZDAYFSXQRXFW-HOIFWPIMSA-N	InChI=1S/C23H32N4O5S/c1-16-12-27(17(2)15-28)23(29)20-11-19(25-33(4,30)31)5-6-21(20)32-22(16)14-26(3)13-18-7-9-24-10-8-18/h5-11,16-17,22,25,28H,12-15H2,1-4H3/t16-,17-,22-/m0/s1	C23H32N4O5S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO	476.591		chebi:35358		lincs	LSM-35293;	;formula	C23H32N4O5S
chebi:96941				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		PJEXWGOYWCOKCP-RLSLOFABSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)N=N2)[C@@H](C)CO	InChI=1S/C26H36N6O3/c1-19-13-32(20(2)17-33)26(34)7-5-11-31-15-23(28-29-31)18-35-25(19)16-30(3)14-21-8-9-22-6-4-10-27-24(22)12-21/h4,6,8-10,12,15,19-20,25,33H,5,7,11,13-14,16-18H2,1-3H3/t19-,20-,25-/m0/s1	C26H36N6O3	480.603		chebi:24995		lincs	LSM-8320;	;formula	C26H36N6O3
chebi:40612				(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one		538.63354	C33H34N2O5	(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one	AHA001				pdbechem	AH1;	;formula	C33H34N2O5
chebi:16174		chebi:41890	chebi:14067	chebi:19235	chebi:10489		dADP		dADP	InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1	2'-DEOXYADENOSINE-5'-DIPHOSPHATE	Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1	deoxyadenosine diphosphate	2'-Deoxyadenosine 5'-diphosphate	C10H15N5O9P2	DAEAPNUQQAICNR-RRKCRQDMSA-N	2'-deoxyadenosine 5'-diphosphate	411.20192	2'-deoxyadenosine 5'-(trihydrogen diphosphate)		chebi:37036		wikipedia	Deoxyadenosine_diphosphate;	;pdbechem	DAT;	;kegg	C00206;	;hmdb	HMDB01508;	;formula	C10H15N5O9P2;	;pmid	23721485	6980023	11947151	5316336	5316337	1545776	5316338
chebi:108005				N'-(6-methoxy-1,3-benzothiazol-2-yl)-N,N-dimethylmethanimidamide		CN(C)C=NC1=NC2=C(S1)C=C(C=C2)OC	InChI=1S/C11H13N3OS/c1-14(2)7-12-11-13-9-5-4-8(15-3)6-10(9)16-11/h4-7H,1-3H3	BPQXVNLXHZYSPG-UHFFFAOYSA-N	C11H13N3OS	235.307				lincs	LSM-19382;	;formula	C11H13N3OS
chebi:115732				1-(3-methoxyphenyl)-3-[5-(2-methyl-1-piperidinyl)-1,3,4-thiadiazol-2-yl]urea		347.437	JJFHYFRHANDDTO-UHFFFAOYSA-N	C16H21N5O2S	InChI=1S/C16H21N5O2S/c1-11-6-3-4-9-21(11)16-20-19-15(24-16)18-14(22)17-12-7-5-8-13(10-12)23-2/h5,7-8,10-11H,3-4,6,9H2,1-2H3,(H2,17,18,19,22)	CC1CCCCN1C2=NN=C(S2)NC(=O)NC3=CC(=CC=C3)OC				lincs	LSM-27189;	;formula	C16H21N5O2S
chebi:38977				tetramethylbenzene		tetramethylbenzene	C10H14				formula	C10H14
chebi:79136				oscr#14		C[C@@H]1O[C@@H](OCCCCCCCC(O)=O)[C@H](O)C[C@H]1O	8-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-octanoic acid	290.35260	DJYKCDSAKUJQRP-FMCLSXCISA-N	8-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]octanoic acid	InChI=1S/C14H26O6/c1-10-11(15)9-12(16)14(20-10)19-8-6-4-2-3-5-7-13(17)18/h10-12,14-16H,2-9H2,1H3,(H,17,18)/t10-,11+,12+,14+/m0/s1	C14H26O6		chebi:25384		smid	oscr%2314;	;cas	1355681-99-0;	;reaxys	22233392;	;formula	C14H26O6;	;pmid	22239548
chebi:125817				[(3aS,4R,9bS)-8-(3-methoxyphenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		C26H28N2O4S	464.579	InChI=1S/C26H28N2O4S/c1-17-6-3-4-9-25(17)33(30,31)28-13-12-21-24(16-29)27-23-11-10-19(15-22(23)26(21)28)18-7-5-8-20(14-18)32-2/h3-11,14-15,21,24,26-27,29H,12-13,16H2,1-2H3/t21-,24-,26-/m0/s1	RRFOQXNARJTCOZ-CVJWPJSTSA-N	CC1=CC=CC=C1S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C5=CC(=CC=C5)OC)N[C@H]3CO				lincs	LSM-37385;	;formula	C26H28N2O4S
chebi:127524				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide		CTCPSWIUXSZTMR-YDZRNGNQSA-N	C1CC(C1)NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)C4=CC=NC=C4)O	C21H29N3O5	403.473	InChI=1S/C21H29N3O5/c25-16-11-24(21(27)14-6-8-22-9-7-14)18-5-4-17(29-19(18)13-28-12-16)10-20(26)23-15-2-1-3-15/h6-9,15-19,25H,1-5,10-13H2,(H,23,26)/t16-,17+,18+,19-/m1/s1		chebi:26420	chebi:33859		lincs	LSM-39082;	;formula	C21H29N3O5
chebi:123514				N-[(3-fluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		YBKWUZNDQMZJNP-FHWLQOOXSA-N	InChI=1S/C21H28FN3O5/c22-16-3-1-2-15(10-16)12-23-20(27)11-17-4-5-18(19(14-26)30-17)24-21(28)13-25-6-8-29-9-7-25/h1-5,10,17-19,26H,6-9,11-14H2,(H,23,27)(H,24,28)/t17-,18-,19-/m0/s1	421.463	C1COCCN1CC(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=CC=C3)F	C21H28FN3O5		chebi:22475		lincs	LSM-34956;	;formula	C21H28FN3O5
chebi:70929				N-pentacosadienoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C47H91N2O6P	15-methyl-N-pentacosadienoylhexadecasphing-4-enine-1-phosphocholine		chebi:70775		formula	C47H91N2O6P
chebi:95314				2-(6-methyl-1H-benzimidazol-2-yl)-3-(5-nitro-2-furanyl)-2-propenenitrile		CC1=CC2=C(C=C1)N=C(N2)C(=CC3=CC=C(O3)[N+](=O)[O-])C#N	294.265	KYFKUQZHXQMABC-UHFFFAOYSA-N	C15H10N4O3	InChI=1S/C15H10N4O3/c1-9-2-4-12-13(6-9)18-15(17-12)10(8-16)7-11-3-5-14(22-11)19(20)21/h2-7H,1H3,(H,17,18)				lincs	LSM-6668;	;formula	C15H10N4O3
chebi:62931				1,5-bis(diphospho)-1D-myo-inositol 3,4,6-trisphosphate		740.01520	InChI=1S/C6H19O27P7/c7-1-2(27-34(8,9)10)4(28-35(11,12)13)6(31-40(25,26)33-38(20,21)22)5(29-36(14,15)16)3(1)30-39(23,24)32-37(17,18)19/h1-7H,(H,23,24)(H,25,26)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+/m1/s1	(1S,2S,3R,4R,5S,6R)-4-hydroxy-2,5,6-tris(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]	UILZAHJLPZIRKP-YORTWTKJSA-N	C6H19O27P7	3,4,6-tris-O-1D-phosphono-myo-inositol 1,5-bis[trihydrogen (diphosphate)]	O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(=O)OP(O)(O)=O		chebi:62957		formula	C6H19O27P7
chebi:65576				cardivin A		NAOJFCUVTXMIRE-ZOANBUIWSA-N	480.54790	(3aR,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-11-[(2-methylbutanoyl)oxy]-3-methylidene-2,5-dioxododecahydrocyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate	[H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](OC(=O)C(\\C)=C/C)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(C)CC	InChI=1S/C25H36O9/c1-8-12(3)22(28)32-19-17-15(6)24(30)33-20(17)21(34-23(29)13(4)9-2)25(7,31)11-16(26)10-14(5)18(19)27/h8,13-14,16-17,19-21,26,31H,6,9-11H2,1-5,7H3/b12-8-/t13?,14-,16-,17-,19-,20+,21-,25-/m0/s1	C25H36O9		chebi:51702	chebi:35681	chebi:73011	chebi:3992	chebi:26878		pmid	9392887;	;formula	C25H36O9
chebi:14030				crepenynate		CCCCCC#CC\\C=C/CCCCCCCC([O-])=O	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b10-9-	(Z)-9-octadecen-12-ynoate	C18H29O2	SAOSKFBYQJLQOS-KTKRTIGZSA-M	cis-9-octadecen-12-ynoate	277.42220	(9Z)-octadec-9-en-12-ynoate	(9Z)-Octadec-9-en-12-ynoate	Crepenynate	crepenynate		chebi:2580	chebi:59203	chebi:57560		kegg	C07289;	;formula	C18H29O2
chebi:93393				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,7-dimethyl-3-pyrazolo[1,5-a]pyrimidinecarboxamide		C17H16N4O3	FYMHBWNKWMMBPY-UHFFFAOYSA-N	InChI=1S/C17H16N4O3/c1-10-7-11(2)21-16(19-10)13(9-18-21)17(22)20-12-3-4-14-15(8-12)24-6-5-23-14/h3-4,7-9H,5-6H2,1-2H3,(H,20,22)	324.335	CC1=CC(=NC2=C(C=NN12)C(=O)NC3=CC4=C(C=C3)OCCO4)C				lincs	LSM-3778;	;formula	C17H16N4O3
chebi:63454				pentonic acid derivative		pentonic acid derivatives		chebi:63441		formula	
chebi:118215				1-(4-fluorophenyl)-3-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]urea		InChI=1S/C19H26FN3O5/c20-13-1-3-14(4-2-13)21-19(26)22-16-6-5-15(28-17(16)12-24)11-18(25)23-7-9-27-10-8-23/h1-4,15-17,24H,5-12H2,(H2,21,22,26)/t15-,16-,17-/m0/s1	C19H26FN3O5	SFXBWBNLRUAJJR-ULQDDVLXSA-N	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)N2CCOCC2)CO)NC(=O)NC3=CC=C(C=C3)F	395.426				lincs	LSM-29664;	;formula	C19H26FN3O5
chebi:116068				1-[(5S,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		MYURTGQUXIJGDV-NXMSCROESA-N	InChI=1S/C26H34N4O5/c1-17-14-30(19(3)31)18(2)16-35-23-13-21(28-26(33)27-20-9-7-6-8-10-20)11-12-22(23)25(32)29(4)15-24(17)34-5/h6-13,17-18,24H,14-16H2,1-5H3,(H2,27,28,33)/t17-,18+,24-/m1/s1	482.573	C26H34N4O5	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C		chebi:24995		lincs	LSM-27524;	;formula	C26H34N4O5
chebi:113929				N-[[(2S,3R)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclobutanecarboxamide		469.549	InChI=1S/C26H32FN3O4/c1-16-13-30(17(2)15-31)26(33)22-11-20(19-8-5-9-21(27)10-19)12-28-24(22)34-23(16)14-29(3)25(32)18-6-4-7-18/h5,8-12,16-18,23,31H,4,6-7,13-15H2,1-3H3/t16-,17-,23-/m1/s1	BTFHKXNDUYKHCV-SEPYTNNBSA-N	C26H32FN3O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@@H]1CN(C)C(=O)C4CCC4)[C@H](C)CO				lincs	LSM-25361;	;formula	C26H32FN3O4
chebi:133861				desferricoprogen B		InChI=1S/C33H54N6O12/c1-22(10-16-40)19-28(42)37(48)13-4-7-25(34)33(47)51-18-12-24(3)21-30(44)39(50)15-6-9-27-32(46)35-26(31(45)36-27)8-5-14-38(49)29(43)20-23(2)11-17-41/h19-21,25-27,40-41,48-50H,4-18,34H2,1-3H3,(H,35,46)(H,36,45)/b22-19+,23-20+,24-21+/t25-,26-,27-/m0/s1	726.816	XRSRJBBRTCEBNS-CAGSISFISA-N	C33H54N6O12	C(CN(C(/C=C(/CCO)\\C)=O)O)C[C@@H](C(=O)OCC/C(/C)=C/C(=O)N(O)CCC[C@@]1(NC([C@](CCCN(C(/C=C(/CCO)\\C)=O)O)(NC1=O)[H])=O)[H])N				pmid	20376388;	;formula	C33H54N6O12
chebi:84619				(Sp)-8-bromo-cAMPS		Sp-8-Br-cAMPS	424.16800	8-bromo-Sp-cAMPS	C10H11BrN5O5PS	(Sp)-8-bromoadenosine-3',5'-cyclic monophosphorothioate	(2S,4aR,6R,7R,7aS)-6-(6-amino-8-bromo-9H-purin-9-yl)-7-hydroxy-2-sulfanyltetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one	InChI=1S/C10H11BrN5O5PS/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(20-9)1-19-22(18,23)21-6/h2-3,5-6,9,17H,1H2,(H,18,23)(H2,12,13,14)/t3-,5-,6-,9-,22+/m1/s1	RBORURQQJIQWBS-FHIGPPGSSA-N	Nc1ncnc2n([C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@H]4[C@H]3O)c(Br)nc12				reaxys	15036769;	;formula	C10H11BrN5O5PS;	;pmid	25274816	24605759
chebi:108770				1-(1,3-benzodioxol-5-yl)-3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		470.519	LUEPMRNQGZCFGP-ZSDSOXJFSA-N	InChI=1S/C24H30N4O6/c1-14-11-28(15(2)12-29)23(30)17-5-4-6-18(22(17)34-21(14)10-25-3)27-24(31)26-16-7-8-19-20(9-16)33-13-32-19/h4-9,14-15,21,25,29H,10-13H2,1-3H3,(H2,26,27,31)/t14-,15+,21-/m0/s1	C24H30N4O6	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CNC)[C@H](C)CO				lincs	LSM-20169;	;formula	C24H30N4O6
chebi:30292				stibonium		H4Sb	stibanium	[SbH4](+)	tetrahydridoantimony(1+)	125.79176	SbH4(+)	InChI=1S/Sb.4H/q+1;;;;	stibonium	HISNRBVYBOVKMB-UHFFFAOYSA-N	[H][Sb+]([H])([H])[H]				formula	H4Sb
chebi:68505				pyrocatechol sulfate		C=1C=CC=C(C1OS(O)(=O)=O)O	190.175	1,2-Benzenediol mono(hydrogen sulfate)	(2-hydroxyphenyl)oxidanesulfonic acid	catechol monosulfate	C6H6O5S	InChI=1S/C6H6O5S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4,7H,(H,8,9,10)	2-hydroxyphenyl hydrogen sulfate	1,2-Benzenediol mono(hydrogen sulphate)	pyrocatechol hydrogen sulfate	MZPWKJZDOCIALD-UHFFFAOYSA-N	catechol sulfate	pyrocatechol monosulfate		chebi:37919		cas	4918-96-1;	;hmdb	HMDB59724;	;pmid	22770225;	;formula	C6H6O5S;	;reaxys	1960529
chebi:130759				3-cyclohexyl-1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		STZYNHZFNFWBAK-GBRARVNLSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	C33H55N5O6	InChI=1S/C33H55N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24-,25-,30+/m1/s1	617.821		chebi:24995		lincs	LSM-42308;	;formula	C33H55N5O6
chebi:89520				PC(14:0/20:1(11Z))		C42H82NO8P	GPCho(14:0/20:1w9)	GPCho(34:1)	Phosphatidylcholine(14:0/20:1w9)	Phosphatidylcholine(14:0/20:1n9)	PC(34:1)	GPCho(14:0/20:1n9)	PC(14:0/20:1n9)	Lecithin	InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h19-20,40H,6-18,21-39H2,1-5H3/b20-19-/t40-/m1/s1	DMEBDXIQFIKNQR-OIJJMQLXSA-N	GPCho(14:0/20:1)	1-Myristoyl-2-eicosenoyl-sn-glycero-3-phosphocholine	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	760.078	(2-{[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(14:0/20:1)	PC(14:0/20:1)	PC(14:0/20:1w9)	Phosphatidylcholine(34:1)	PC aa C34:1		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07879;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H82NO8P;	;pmid	24023812
chebi:66798				Pyrolaside B		C39H50O21	854.80170	InChI=1S/C39H50O21/c1-13-4-16(54-37-33(51)30(48)27(45)22(10-40)58-37)7-19(25(13)43)20-8-17(55-38-34(52)31(49)28(46)23(11-41)59-38)6-15(3)36(20)57-21-9-18(5-14(2)26(21)44)56-39-35(53)32(50)29(47)24(12-42)60-39/h4-9,22-24,27-35,37-53H,10-12H2,1-3H3/t22-,23-,24-,27-,28-,29-,30+,31+,32+,33-,34-,35-,37-,38-,39-/m1/s1	5-5'-Dehydro-[(4-O-5'')-dehydro-di(3-methyl-4-hydroxy-phenyl-1-O-beta-D-glucopyranoside)]-(3-methyl-4-hydroxy-phenyl-1-O-beta-D-glucopyranoside)	Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(Oc2c(C)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2-c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(C)c2O)c1O	RASVJEQOJWZGLV-BFXGSULESA-N				pmid	16079548;	;formula	C39H50O21
chebi:68347				threo-1-(4-hydroxy-3-methoxyphenyl)-2-\{4-[-(E)-3-hydroxy-1-propenyl]-2-methoxyphenoxy\}-1,3-propanediol		376.40040	Guaiacylglycerol-beta-coniferyl ether	C20H24O7	COc1cc(ccc1O)[C@@H](O)[C@@H](CO)Oc1ccc(\\C=C\\CO)cc1OC	InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20-/m1/s1	(1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}propane-1,3-diol	FYEZJIXULOZDRT-FMEUAVTJSA-N		chebi:25235		cas	1103-58-8;	;reaxys	7002722;	;formula	C20H24O7;	;pmid	21261296	3839140	16562832
chebi:59380				GPL-26		C92H160N4O33	UVDPDRXNCSPPTD-RDKSZZMGSA-N	1850.26180	InChI=1S/C92H160N4O33/c1-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-44-47-60(97)49-62(98)95-61(48-59-45-42-41-43-46-59)84(109)96-63(85(110)94-52(3)83(108)93-51(2)50-118-87-72(107)77(115-12)75(114-11)58(9)122-87)53(4)119-92-81(66(101)64(99)54(5)121-92)128-89-71(106)76(65(100)55(6)120-89)126-90-80(117-14)70(105)74(57(8)124-90)125-88-68(103)67(102)78(82(129-88)86(111)112)127-91-79(116-13)69(104)73(113-10)56(7)123-91/h41-43,45-46,51-58,60-61,63-82,87-92,97,99-107H,15-40,44,47-50H2,1-14H3,(H,93,108)(H,94,110)(H,95,98)(H,96,109)(H,111,112)/t51-,52+,53+,54-,55-,56-,57-,58-,60?,61+,63+,64+,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76+,77-,78-,79-,80-,81+,82-,87?,88+,89-,90-,91-,92?/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC)[C@@H](O)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O		chebi:59375		pmid	1284113;	;formula	C92H160N4O33
chebi:36713				5alpha-androstane-3alpha,17beta-diol		hombreol	3alpha,17beta-dihydroxy-5alpha-androstane	C19H32O2	CBMYJHIOYJEBSB-KHOSGYARSA-N	[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2	(3alpha,5alpha,17beta)-androstane-3,17-diol	InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1	5alpha-androstane-3alpha,17beta-diol	292.45618		chebi:18011		beilstein	2694353;	;hmdb	HMDB00495;	;formula	C19H32O2;	;lipid_maps_instance	LMST02020052;	;cas	1852-53-5;	;pmid	11500254
chebi:95659				(2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-[2-(2-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		OBRGIGMGBKKHMR-SPEDKVCISA-N	C23H29N3O4S	InChI=1S/C23H29N3O4S/c1-17-14-26(18(2)16-27)31(28,29)23-11-9-19(8-10-20-7-5-6-12-24-20)13-21(23)30-22(17)15-25(3)4/h5-7,9,11-13,17-18,22,27H,14-16H2,1-4H3/t17-,18-,22-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=N3)O[C@H]1CN(C)C)[C@@H](C)CO	443.561		chebi:35618		lincs	LSM-7038;	;formula	C23H29N3O4S
chebi:117821				4,4,4-trifluoro-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		CWMFJYTZROJEEY-CMSZEEODSA-N	622.720	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	C32H45F3N4O5	InChI=1S/C32H45F3N4O5/c1-22-18-39(23(2)21-40)31(42)27-17-26(37-30(41)10-13-32(33,34)35)8-9-28(27)44-24(3)7-5-6-16-43-29(22)20-38(4)19-25-11-14-36-15-12-25/h8-9,11-12,14-15,17,22-24,29,40H,5-7,10,13,16,18-21H2,1-4H3,(H,37,41)/t22-,23+,24+,29+/m0/s1		chebi:24995		lincs	LSM-29270;	;formula	C32H45F3N4O5
chebi:8890		chebi:718203		(S)-ropivacaine		CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C	ropivacainum	C17H26N2O	Ropivacaine	ropivacaina	InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1	(-)-1-propyl-2',6'-dimethyl-2-piperidylcarboxyanilide	L-N-n-propylpipecolic acid-2,6-xylidide	ZKMNUMMKYBVTFN-HNNXBMFYSA-N	(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide	(-)-1-propyl-2',6'-pipecoloxylidide	(S)-(-)-1-propyl-2',6'-pipecoloxylidide	274.40110	ropivacaine		chebi:48592	chebi:60802		wikipedia	Ropivacaine;	;lincs	LSM-5619;	;kegg	C07532	D08490;	;formula	274.40110	C17H26N2O;	;patent	WO8500599;	;cas	84057-95-4;	;drugbank	DB00296;	;reaxys	5421606;	;pmid	19586686
chebi:112201				5-(3,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole		312.321	C17H16N2O4	InChI=1S/C17H16N2O4/c1-20-12-8-11(9-13(10-12)21-2)17-18-16(19-23-17)14-6-4-5-7-15(14)22-3/h4-10H,1-3H3	COC1=CC=CC=C1C2=NOC(=N2)C3=CC(=CC(=C3)OC)OC	XEQABDMFHRFHNU-UHFFFAOYSA-N				lincs	LSM-23613;	;formula	C17H16N2O4
chebi:112128				N-[(4R,7R,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		XITJMNWLTPOVPR-QZMQVMSPSA-N	495.572	InChI=1S/C26H33N5O5/c1-16-13-31(25(33)18-5-6-18)17(2)15-36-22-8-7-19(29-24(32)21-12-27-9-10-28-21)11-20(22)26(34)30(3)14-23(16)35-4/h7-12,16-18,23H,5-6,13-15H2,1-4H3,(H,29,32)/t16-,17-,23+/m1/s1	C26H33N5O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4		chebi:24995		lincs	LSM-23540;	;formula	C26H33N5O5
chebi:114749				4-methyl-N-[sulfanylidene-(1,2,4-triazol-4-ylamino)methyl]benzamide		QIANOMNQLLDDLA-UHFFFAOYSA-N	CC1=CC=C(C=C1)C(=O)NC(=S)NN2C=NN=C2	261.304	C11H11N5OS	InChI=1S/C11H11N5OS/c1-8-2-4-9(5-3-8)10(17)14-11(18)15-16-6-12-13-7-16/h2-7H,1H3,(H2,14,15,17,18)		chebi:22723		lincs	LSM-26211;	;formula	C11H11N5OS
chebi:110228				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		493.476	InChI=1S/C24H26F3N3O5/c1-30(2)21(32)11-16-10-18-17-9-15(7-8-19(17)35-22(18)20(12-31)34-16)29-23(33)28-14-5-3-13(4-6-14)24(25,26)27/h3-9,16,18,20,22,31H,10-12H2,1-2H3,(H2,28,29,33)/t16-,18+,20+,22-/m1/s1	CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F	C24H26F3N3O5	LHJCGFYIVQCPBG-DCZASFAJSA-N				lincs	LSM-21677;	;formula	C24H26F3N3O5
chebi:3181				bromocriptine		2-bromo-alpha-ergocryptine	InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1	bromoergocriptine	Bromocriptine	bromocriptinum	654.59470	2-bromo-alpha-ergokryptin	(5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxoergotaman	(5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione	(5'alpha)-2-bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman	C32H40BrN5O5	OZVBMTJYIDMWIL-AYFBDAFISA-N	2-bromo-alpha-ergokryptine	bromocriptine	[H][C@@]12Cc3c(Br)[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34	(5'alpha)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-2'-(propan-2-yl)-3',6',18-trioxoergotaman	bromocryptine				wikipedia	Bromocriptine;	;beilstein	741357;	;lincs	LSM-6550;	;kegg	C06856	D03165;	;formula	C32H40BrN5O5;	;patent	US3752814	DE1926045;	;cas	25614-03-3;	;drugbank	DB01200
chebi:121815				2-imino-1-[(4-methylphenyl)methyl]-5-oxo-N-(2-oxolanylmethyl)-3-dipyrido[1,2-d:3',4'-f]pyrimidinecarboxamide		C25H25N5O3	443.499	InChI=1S/C25H25N5O3/c1-16-7-9-17(10-8-16)15-30-22(26)19(24(31)27-14-18-5-4-12-33-18)13-20-23(30)28-21-6-2-3-11-29(21)25(20)32/h2-3,6-11,13,18,26H,4-5,12,14-15H2,1H3,(H,27,31)	CC1=CC=C(C=C1)CN2C3=C(C=C(C2=N)C(=O)NCC4CCCO4)C(=O)N5C=CC=CC5=N3	BRLHDBQJAXKNDL-UHFFFAOYSA-N				lincs	LSM-33258;	;formula	C25H25N5O3
chebi:124301				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		395.452	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3	C22H25N3O4	OQCXBRWJDZLXCP-LDTOTXGLSA-N	InChI=1S/C22H25N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-11,13,15,18-20,26H,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18+,19-,20-/m0/s1		chebi:25529		lincs	LSM-35743;	;formula	C22H25N3O4
chebi:122369				N-[(2R,3S,6R)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide		470.944	C21H24ClFN2O5S	MGFIPLUDFSCRIT-NEWSRXKRSA-N	InChI=1S/C21H24ClFN2O5S/c22-17-3-1-2-4-20(17)31(28,29)24-12-11-16-9-10-18(19(13-26)30-16)25-21(27)14-5-7-15(23)8-6-14/h1-8,16,18-19,24,26H,9-13H2,(H,25,27)/t16-,18+,19+/m1/s1	C1C[C@@H]([C@@H](O[C@H]1CCNS(=O)(=O)C2=CC=CC=C2Cl)CO)NC(=O)C3=CC=C(C=C3)F				lincs	LSM-33812;	;formula	C21H24ClFN2O5S
chebi:99708				LSM-11087		InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(26-14-8-9-15-27(26)35(32)4)25-13-7-6-12-24(25)21-42-29(22)19-34(3)43(39,40)30-17-11-10-16-28(30)41-5/h6-17,22-23,29,37H,18-21H2,1-5H3/t22-,23+,29-/m1/s1	VHDWJFVGOVHSLC-RLPNJSHFSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)C5=CC=CC=C5N2C)[C@@H](C)CO	C33H39N3O6S	605.747		chebi:46867		lincs	LSM-11087;	;formula	C33H39N3O6S
chebi:75029				1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-)		C40H75NO10P	(2S,8R,18Z)-2-azaniumyl-5-oxido-10-oxo-8-[(hexadecanoyloxy)methyl]-4,6,9-trioxa-5-phosphaheptacos-18-en-1-oate 5-oxide	InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b18-17-/t36-,37+/m1/s1	760.99800	OIWCYIUQAVBPGV-DAQGAKHBSA-M	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-L-serine		chebi:72058		formula	C40H75NO10P
chebi:33106				tetraethylarsonium		tetraethylarsanium	BFWXBFLSSRYKCS-UHFFFAOYSA-N	C8H20As	tetraethylarsonium	CC[As+](CC)(CC)CC	tetraethylarsenic(1+)	TETRAETHYLARSONIUM ION	[AsEt4](+)	AsEt4(+)	191.16600	InChI=1S/C8H20As/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1				pdbechem	T1A;	;reaxys	1738800;	;formula	C8H20As
chebi:114678				2-(dimethylaminomethylidene)-3H-inden-1-one		InChI=1S/C12H13NO/c1-13(2)8-10-7-9-5-3-4-6-11(9)12(10)14/h3-6,8H,7H2,1-2H3	PTVLHYNESKGNCV-UHFFFAOYSA-N	C12H13NO	CN(C)C=C1CC2=CC=CC=C2C1=O	187.238		chebi:24789		lincs	LSM-26140;	;formula	C12H13NO
chebi:100674				2-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-10-9-17(27-23(29)18-7-5-6-8-20(18)25)11-19(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16-,22+/m0/s1	C24H30FN3O4	443.512	ULFQVHHILZHREN-PONJGIIJSA-N		chebi:24995		lincs	LSM-12048;	;formula	C24H30FN3O4
chebi:70225				Stellarine B		337.32940	UJECFLWSXCNVMR-FPLPWBNLSA-N	COC(=O)\\C=C/NC(=O)c1cc2c3ccccc3[nH]c2c(n1)C(C)=O	C18H15N3O4	InChI=1S/C18H15N3O4/c1-10(22)16-17-12(11-5-3-4-6-13(11)20-17)9-14(21-16)18(24)19-8-7-15(23)25-2/h3-9,20H,1-2H3,(H,19,24)/b8-7-	methyl(Z)-3-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]prop-2-enoate				pmid	21090796;	;formula	C18H15N3O4
chebi:9020				Sanggenon C		CC(C)=CCC12Oc3cc(O)c([C@H]4C=C(C)C[C@@H]([C@H]4C(=O)c4ccc(O)cc4O)c4ccc(O)cc4O)c(O)c3C(=O)C1(O)Oc1cc(O)ccc21	InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26+,33-,39?,40?/m1/s1	Sanggenon C	XETHJOZXBVWLLM-QAHMVTMMSA-N	708.708	C40H36O12				cas	80651-76-9;	;kegg	C09834;	;knapsack	C00001000;	;formula	C40H36O12
chebi:47008				alpha-D-ribopyranose		alpha-D-ribopyranose	SRBFZHDQGSBBOR-AIHAYLRMSA-N	O[C@@H]1CO[C@H](O)[C@H](O)[C@@H]1O	InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5+/m1/s1	150.12990	C5H10O5		chebi:47006		beilstein	1722187;	;reaxys	1722187;	;formula	C5H10O5
chebi:39181				2-nitroguanidine		NC(N)=N[N+]([O-])=O	2-nitroguanidine	CH4N4O2	104.06810	InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)	IDCPFAYURAQKDZ-UHFFFAOYSA-N		chebi:39179		beilstein	1853934;	;formula	CH4N4O2
chebi:37554		chebi:4987	chebi:24025		fatty acyl-CoA		fatty acyl-coenzyme A	794.53600	C22H35N7O17P3SR	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O	fatty acyl-coenzyme As	Fatty acyl CoA		chebi:17984		pmid	20442897	2079609	11524729;	;formula	C22H35N7O17P3SR
chebi:48732				5beta-cholestane-3alpha,7alpha,12alpha,24,26-pentol		C27H48O5	5beta-cholestane-3alpha,7alpha,12alpha,24,26-pentol	5beta-cholestan-3alpha,7alpha,12alpha,24,27-pentol	CPKBPCHJXMSTOE-OYYINRPOSA-N	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)CO	InChI=1S/C27H48O5/c1-15(5-8-22(30)16(2)14-28)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h15-25,28-32H,5-14H2,1-4H3/t15-,16?,17+,18-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1	452.66702		chebi:36835		formula	C27H48O5;	;lipid_maps_instance	LMST04030018
chebi:69403		chebi:64470		carbonarone A		carbonarone A	InChI=1S/C13H11NO3/c14-13(16)11-8-17-10(7-12(11)15)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,14,16)	6-benzyl-4-oxo-4H-pyran-3-carboxamide	RQWMGMIZGOCPMP-UHFFFAOYSA-N	O1C=C(C(C=C1CC2=CC=CC=C2)=O)C(=O)N	C13H11NO3	tensidol A	229.232		chebi:29347	chebi:131906		pmid	21854017	17080684	17420566	20461106;	;formula	C13H11NO3	229.232;	;reaxys	19412735
chebi:71941		chebi:9618		tolmetin		Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C	1-Methyl-5-p-toluoylpyrrole-2-acetic acid	1-Methyl-5-(4-methylbenzoyl)-pyrrole-2-acetic acid	InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)	tolmetinum	5-(p-Toluoyl)-1-methylpyrrole-2-acetic acid	UPSPUYADGBWSHF-UHFFFAOYSA-N	C15H15NO3	257.28450	[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid	tolmetine	tolmetino	tolmetina	tolmetin		chebi:76224	chebi:25384		wikipedia	Tolmetin;	;pdbechem	TLT;	;kegg	D02355	C07149;	;hmdb	HMDB14643;	;formula	C15H15NO3;	;drugbank	DB00500;	;cas	26171-23-3;	;patent	WO2004069782	WO2009072139	DE2836902	MX2010012712	WO2008017903;	;pmid	22005020	19505209	19181568	8472518	6686452	20582193	1206489	20853464	22943177	3390998	21936545	23333829	445955	20529813;	;lincs	LSM-3852;	;reaxys	485305
chebi:72440				6-O-(carboxymethyl)fluorescein ethyl ester		PUGOKYOQJONOGJ-UHFFFAOYSA-N	C24H18O7	418.39550	CCOC(=O)c1ccccc1-c1c2ccc(OCC(O)=O)cc2oc2cc(=O)ccc12	({9-[2-(ethoxycarbonyl)phenyl]-3-oxo-3H-xanthen-6-yl}oxy)acetic acid	InChI=1S/C24H18O7/c1-2-29-24(28)17-6-4-3-5-16(17)23-18-9-7-14(25)11-20(18)31-21-12-15(8-10-19(21)23)30-13-22(26)27/h3-12H,2,13H2,1H3,(H,26,27)		chebi:36244	chebi:23990		patent	US2008275215	EP1749870;	;pmid	22318503	22781164;	;formula	C24H18O7
chebi:37417				scillirosidin		[H][C@@]1(CC[C@@]2(O)[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C=C3[C@@H](C[C@@]21O)OC(C)=O)c1ccc(=O)oc1	C26H34O7	SOJXCEWHLPYBAF-KDVWZPTCSA-N	458.54400	6beta-acetoxy-3beta,8alpha,14-trihydroxybufa-4,20,22-trienolide	InChI=1S/C26H34O7/c1-15(27)33-20-13-25(30)21(23(2)9-6-17(28)12-19(20)23)8-10-24(3)18(7-11-26(24,25)31)16-4-5-22(29)32-14-16/h4-5,12,14,17-18,20-21,28,30-31H,6-11,13H2,1-3H3/t17-,18+,20+,21+,23-,24+,25-,26+/m0/s1		chebi:26766		formula	C26H34O7;	;lipid_maps_instance	LMST01130002;	;cas	507-59-5;	;patent	US5356881;	;pmid	13044137	1168396;	;reaxys	65119
chebi:24689				hydroxycinnamic acid		hydroxycinnamic acids		chebi:23252		formula	
chebi:120363				2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]-2-oxanyl]acetic acid methyl ester		PJOLWCYMJOXMFX-SNPRPXQTSA-N	C16H23NO7S	373.423	InChI=1S/C16H23NO7S/c1-22-11-3-6-13(7-4-11)25(20,21)17-14-8-5-12(9-16(19)23-2)24-15(14)10-18/h3-4,6-7,12,14-15,17-18H,5,8-10H2,1-2H3/t12-,14+,15+/m1/s1	COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)OC				lincs	LSM-31806;	;formula	C16H23NO7S
chebi:112162				5-[[(1-cyclohexyl-5-tetrazolyl)thio]methyl]-3-phenyl-1,2,4-oxadiazole		WPENLLOICBPYIE-UHFFFAOYSA-N	C1CCC(CC1)N2C(=NN=N2)SCC3=NC(=NO3)C4=CC=CC=C4	InChI=1S/C16H18N6OS/c1-3-7-12(8-4-1)15-17-14(23-19-15)11-24-16-18-20-21-22(16)13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2	C16H18N6OS	342.420				lincs	LSM-23574;	;formula	C16H18N6OS
chebi:109357				N-(3-methoxyphenyl)-4-(phenylmethyl)-1-piperazinecarbothioamide		COC1=CC=CC(=C1)NC(=S)N2CCN(CC2)CC3=CC=CC=C3	LQCBYQAQSZUBRW-UHFFFAOYSA-N	341.472	InChI=1S/C19H23N3OS/c1-23-18-9-5-8-17(14-18)20-19(24)22-12-10-21(11-13-22)15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3,(H,20,24)	C19H23N3OS				lincs	LSM-20755;	;formula	C19H23N3OS
chebi:132676				phosphatidylethanolamine P-40:5		PE P-40:5	C(OC[C@H](COP(OCC[NH3+])(=O)[O-])OC(*)=O)=C*	C45H80NO7P	Phosphatidylethanolamine(P-40:5)	267.173	PE(P-40:5)		chebi:17476		formula	C45H80NO7P
chebi:113986				N-[[(2R,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide		IGZSDNHYZBOXGY-ROKPMTFOSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO	C27H40N4O4	484.632	InChI=1S/C27H40N4O4/c1-19-15-31(20(2)18-32)27(34)23-13-22(12-8-11-21-9-6-7-10-21)14-28-26(23)35-24(19)16-30(5)25(33)17-29(3)4/h13-14,19-21,24,32H,6-7,9-11,15-18H2,1-5H3/t19-,20+,24-/m0/s1				lincs	LSM-25418;	;formula	C27H40N4O4
chebi:101164				N-[(2S,4aS,12aR)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-thiophenecarboxamide		DZYZVJKKUJSUJU-RSEQLOHWSA-N	InChI=1S/C29H31N3O6S/c1-32-23-10-9-21(15-27(33)30-16-18-5-3-6-20(13-18)36-2)38-25(23)17-37-24-11-8-19(14-22(24)29(32)35)31-28(34)26-7-4-12-39-26/h3-8,11-14,21,23,25H,9-10,15-17H2,1-2H3,(H,30,33)(H,31,34)/t21-,23-,25-/m0/s1	549.640	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CS4)CC(=O)NCC5=CC(=CC=C5)OC	C29H31N3O6S				lincs	LSM-12533;	;formula	C29H31N3O6S
chebi:78708				Nonidet P-40		(C2H4O)nC14H22O	polyethylene glycol mono(octylphenyl) ether	polyethylene glycol mono(4-octylphenyl) ether	Nonidet P40	polyethylene glycol mono(p-octylphenyl) ether	octylphenolpoly(ethyleneglycolether)		chebi:53223	chebi:35618		wikipedia	Nonidet_P-40;	;pmid	6182965	3665099	6164428	4994906	9193715	21153705;	;formula	(C2H4O)nC14H22O;	;reaxys	10521959
chebi:17255		chebi:7255	chebi:21685	chebi:12591		N-carbamoyl-D-amino acid		NC(=O)N[C@H]([*])C(O)=O	C3H5N2O3R				kegg	C05226;	;metacyc	N-Carbamoyl-D-Amino-Acids;	;formula	C3H5N2O3R
chebi:57411				(15Z)-12-oxophyto-10,15-dienoate		CC\\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)C=CC1=O	291.40520	InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m0/s1	(15Z)-12-oxophyto-10,15-dienoate	PMTMAFAPLCGXGK-JMTMCXQRSA-M	C18H27O3	8-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoate		chebi:35902		formula	C18H27O3
chebi:114496				N'-(2,4-dichlorophenyl)sulfonyl-2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]ethanimidamide		426.279	C16H13Cl2N5O3S	InChI=1S/C16H13Cl2N5O3S/c17-11-6-7-14(13(18)8-11)27(24,25)22-15(19)9-26-16-20-10-23(21-16)12-4-2-1-3-5-12/h1-8,10H,9H2,(H2,19,22)	ITQAUMPSDDREDA-UHFFFAOYSA-N	C1=CC=C(C=C1)N2C=NC(=N2)OCC(=NS(=O)(=O)C3=C(C=C(C=C3)Cl)Cl)N				lincs	LSM-25957;	;formula	C16H13Cl2N5O3S
chebi:63931				L-erythro-biopterin		C9H11N5O3	237.21530	C[C@H](O)[C@H](O)c1cnc2nc(N)[nH]c(=O)c2n1	InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1	2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]pteridin-4(3H)-one	(-)-biopterin	LHQIJBMDNUYRAM-DZSWIPIPSA-N		chebi:15373		hmdb	HMDB00468;	;formula	C9H11N5O3;	;patent	GB814462;	;reaxys	87860;	;metacyc	CPD-10819;	;pmid	4414114	1254867	1880542
chebi:57429				(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate		InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1	HHKPKXCSHMJWCF-WVBDSBKLSA-K	203.12630	C[C@@](O)([C@H](CC([O-])=O)C([O-])=O)C([O-])=O	(1R,2S)-1-hydroxy-1-methylpropane-1,2,3-tricarboxylate	(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate	C7H7O7		chebi:27092		formula	C7H7O7
chebi:29435				carbide(1-)		carbide(1-)	[C-]	InChI=1S/C/q-1	RTNCBHBYULLTCL-UHFFFAOYSA-N	C(-)	12.01070	C		chebi:33419		formula	C
chebi:108003				5-[(4-chlorophenyl)hydrazinylidene]-2,2-dimethyl-4-oxanone		C13H15ClN2O2	WSVFEOHQXPNLFW-UHFFFAOYSA-N	266.724	InChI=1S/C13H15ClN2O2/c1-13(2)7-12(17)11(8-18-13)16-15-10-5-3-9(14)4-6-10/h3-6,15H,7-8H2,1-2H3	CC1(CC(=O)C(=NNC2=CC=C(C=C2)Cl)CO1)C				lincs	LSM-19380;	;formula	C13H15ClN2O2
chebi:104192				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-methoxyphenyl)methylamino]propanamide		C19H22N2O4	InChI=1S/C19H22N2O4/c1-13(20-12-14-4-3-5-16(10-14)23-2)19(22)21-15-6-7-17-18(11-15)25-9-8-24-17/h3-7,10-11,13,20H,8-9,12H2,1-2H3,(H,21,22)	VSSLYQHBQWDGDA-UHFFFAOYSA-N	342.390	CC(C(=O)NC1=CC2=C(C=C1)OCCO2)NCC3=CC(=CC=C3)OC		chebi:22475		lincs	LSM-15556;	;formula	C19H22N2O4
chebi:96902				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylmethanesulfonamide		C17H31N5O5S	PUHFBKBPROGAIN-DZKIICNBSA-N	417.525	InChI=1S/C17H31N5O5S/c1-13-8-22(14(2)11-23)17(24)6-5-7-21-9-15(18-19-21)12-27-16(13)10-20(3)28(4,25)26/h9,13-14,16,23H,5-8,10-12H2,1-4H3/t13-,14-,16-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8281;	;formula	C17H31N5O5S
chebi:57634				beta-D-fructofuranose 6-phosphate(2-)		C6H11O9P	258.11990	InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6-/m1/s1	6-O-phosphonato-beta-D-fructofuranose	OC[C@@]1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O	BGWGXPAPYGQALX-ARQDHWQXSA-L	beta-D-fructofuranose 6-phosphate dianion	beta-D-fructofuranose 6-phosphate	beta-D-fructose 6-phosphate				beilstein	6422468;	;formula	C6H11O9P
chebi:112660				N-[4-[[2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl]thio]phenyl]acetamide		C19H24N2O3S	InChI=1S/C19H24N2O3S/c1-13-11-18(14(2)21(13)9-10-24-4)19(23)12-25-17-7-5-16(6-8-17)20-15(3)22/h5-8,11H,9-10,12H2,1-4H3,(H,20,22)	CC1=CC(=C(N1CCOC)C)C(=O)CSC2=CC=C(C=C2)NC(=O)C	WQBKGTJPOPZNAU-UHFFFAOYSA-N	360.472		chebi:13248	chebi:22160		lincs	LSM-24070;	;formula	C19H24N2O3S
chebi:96655				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcyclohexanecarboxamide		C23H39N5O4	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3CCCCC3)N=N2)[C@@H](C)CO	449.588	AHKBAATWJXKTGZ-LVCYWYKZSA-N	InChI=1S/C23H39N5O4/c1-17-12-28(18(2)15-29)22(30)10-7-11-27-13-20(24-25-27)16-32-21(17)14-26(3)23(31)19-8-5-4-6-9-19/h13,17-19,21,29H,4-12,14-16H2,1-3H3/t17-,18+,21-/m1/s1		chebi:24995		lincs	LSM-8034;	;formula	C23H39N5O4
chebi:63696				gamma-curcumene		InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14H,5,7,9,11H2,1-4H3/t14-/m1/s1	204.35110	1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene	NGIVKZGKEPRIGG-CQSZACIVSA-N	gamma-curcumene	C[C@H](CCC=C(C)C)C1=CC=C(C)CC1	C15H24				cas	28976-68-3;	;metacyc	CPD-11393;	;formula	C15H24;	;reaxys	5791040
chebi:23218				choloyl-CoAs		cholyl-coenzyme A	choloyl-CoA	cholyl-CoA	choloyl-coenzyme As		chebi:52135		
chebi:67097		chebi:42087		decyl beta-D-maltopyranoside		decyl alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranoside	CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	WOQQAWHSKSSAGF-WXFJLFHKSA-N	n-decyl beta-D-maltopyranoside	decyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside	482.56230	DECYL-BETA-D-MALTOPYRANOSIDE	InChI=1S/C22H42O11/c1-2-3-4-5-6-7-8-9-10-30-21-19(29)17(27)20(14(12-24)32-21)33-22-18(28)16(26)15(25)13(11-23)31-22/h13-29H,2-12H2,1H3/t13-,14-,15-,16+,17-,18-,19-,20-,21-,22-/m1/s1	n-decyl-b-d-maltoside	C22H42O11				pdbechem	DMU;	;formula	C22H42O11	482.56230
chebi:115482				5-imino-6-[[5-(phenylmethylthio)-2-furanyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one		C17H12N4O2S2	C1=CC=C(C=C1)CSC2=CC=C(O2)C=C3C(=N)N4C(=NC3=O)SC=N4	AUDQXZNQLJRRGD-UHFFFAOYSA-N	368.436	InChI=1S/C17H12N4O2S2/c18-15-13(16(22)20-17-21(15)19-10-25-17)8-12-6-7-14(23-12)24-9-11-4-2-1-3-5-11/h1-8,10,18H,9H2		chebi:35683		lincs	LSM-26939;	;formula	C17H12N4O2S2
chebi:130611				LSM-42160		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C	InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-11-16(12-24)5-7-19(18)30-10-9-17-6-8-20(29-4)21(31-17)14-26(3)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17+,20-,21-/m0/s1	C23H31N3O5	429.510	QSJJIXXWPSYZRO-JHOJWFKBSA-N		chebi:24995		lincs	LSM-42160;	;formula	C23H31N3O5
chebi:122316				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-pyrimidinylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		382.414	C20H22N4O4	InChI=1S/C20H22N4O4/c25-12-18-17(24-20(27)14-4-2-1-3-5-14)7-6-16(28-18)10-19(26)22-11-15-8-9-21-13-23-15/h1-9,13,16-18,25H,10-12H2,(H,22,26)(H,24,27)/t16-,17+,18+/m0/s1	C1=CC=C(C=C1)C(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=NC=NC=C3	JMJYAJMXQVZTFW-RCCFBDPRSA-N		chebi:22702		lincs	LSM-33759;	;formula	C20H22N4O4
chebi:95313				LSM-6667		WYJAPUKIYAZSEM-OALUTQOASA-N	C19H22N2O	CC[C@@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2	InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19-/m0/s1	294.391				lincs	LSM-6667;	;formula	C19H22N2O
chebi:65881				3-epi-heliangin		DZTWAOVNNLDWNH-DRCJWTCISA-N	10-epoxy-6betaH,7alphaH-helianga-4Z,11(13)-dien-6,12-olide	C20H26O6	(1aR,3R,4E,5aR,8aR,9R,10aR)-3-hydroxy-4,10a-dimethyl-8-methylidene-7-oxo-1a,2,3,5a,7,8,8a,9,10,10a-decahydrooxireno[5,6]cyclodeca[1,2-b]furan-9-yl (2E)-2-methylbut-2-enoate	[H][C@@]12C[C@@H](O)\\C(C)=C\\[C@@]3([H])OC(=O)C(=C)[C@]3([H])[C@@H](C[C@@]1(C)O2)OC(=O)C(\\C)=C\\C	8beta-tigloyloxy-3alpha-hydroxy-1alpha,10-epoxy-6betaH,7alphaH-helianga-4Z,11(13)-dien-6,12-olide	InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+,11-7+/t13-,14-,15-,16-,17+,20-/m1/s1	362.41680		chebi:32955	chebi:51702	chebi:37667		reaxys	11258336;	;formula	C20H26O6;	;pmid	15921421
chebi:71660				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc		[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-D-glucosamine	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose	C45H75N3O33	1186.07730	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc	NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAc	InChI=1S/C45H75N3O33/c1-11-24(59)29(64)30(65)41(71-11)78-36-23(48-14(4)56)39(68)72-20(10-53)34(36)77-42-31(66)37(26(61)17(7-50)73-42)79-40-22(47-13(3)55)28(63)33(19(9-52)75-40)76-43-32(67)38(27(62)18(8-51)74-43)81-45(44(69)70)5-15(57)21(46-12(2)54)35(80-45)25(60)16(58)6-49/h11,15-43,49-53,57-68H,5-10H2,1-4H3,(H,46,54)(H,47,55)(H,48,56)(H,69,70)/t11-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28+,29+,30-,31+,32+,33+,34+,35+,36+,37-,38-,39?,40-,41-,42-,43-,45-/m0/s1	RKOIBMZGHPWSQV-XRYNEAQLSA-N				pmid	19443021;	;formula	C45H75N3O33
chebi:99422				2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		PYGNPVIZRZQEAZ-MCIONIFRSA-N	InChI=1S/C17H19F3N2O5/c1-26-15(24)8-12-6-7-13(14(9-23)27-12)22-16(25)21-11-4-2-10(3-5-11)17(18,19)20/h2-7,12-14,23H,8-9H2,1H3,(H2,21,22,25)/t12-,13-,14+/m1/s1	388.339	COC(=O)C[C@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)NC2=CC=C(C=C2)C(F)(F)F	C17H19F3N2O5				lincs	LSM-10801;	;formula	C17H19F3N2O5
chebi:105447				N-[(4-methoxyphenyl)methyl]-2-methyl-4,9-dioxo-3-benzo[f]benzofurancarboxamide		XQTWWQCHTYENDU-UHFFFAOYSA-N	C22H17NO5	375.375	InChI=1S/C22H17NO5/c1-12-17(22(26)23-11-13-7-9-14(27-2)10-8-13)18-19(24)15-5-3-4-6-16(15)20(25)21(18)28-12/h3-10H,11H2,1-2H3,(H,23,26)	CC1=C(C2=C(O1)C(=O)C3=CC=CC=C3C2=O)C(=O)NCC4=CC=C(C=C4)OC				lincs	LSM-16810;	;formula	C22H17NO5
chebi:73793		chebi:84807		1-tetradecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine		InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h16,18,38H,6-15,17,19-37H2,1-5H3/b18-16-/t38-/m1/s1	phosphatidylcholine(14:0/18:1(11Z))	GMJKBBMXRYZKEP-WYRBGLKBSA-N	PC 14:0/18:1(11Z)	1-Myristoyl-2-vaccenoyl-sn-glycero-3-phosphocholine	GPCho(14:0/18:1(11Z))	CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\\C=C/CCCCCC	(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(tetradecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	C40H78NO8P	PC(14:0/18:1(11Z))	732.02300		chebi:66849	chebi:87691		hmdb	HMDB07872;	;formula	C40H78NO8P;	;lipid_maps_instance	LMGP01010490
chebi:454991				3,4,5-trimethoxybenzoic acid		5-methoxy-veratric acid	3,4,5-trimethoxybenzoic acid	212.19930	COc1cc(cc(OC)c1OC)C(O)=O	InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)	C10H12O5	Eudesmic acid	SJSOFNCYXJUNBT-UHFFFAOYSA-N	Gallic acid trimethyl ether	Trimethylgallic acid	Tri-O-methylgallic acid		chebi:51683	chebi:22723		cas	118-41-2;	;lincs	LSM-2347;	;formula	C10H12O5;	;beilstein	884655;	;reaxys	884655;	;pmid	3377143
chebi:82198				Isoxapyrifop		InChI=1S/C17H16Cl2N2O4/c1-11(17(22)21-7-2-8-23-21)24-13-3-5-14(6-4-13)25-16-15(19)9-12(18)10-20-16/h3-6,9-11H,2,7-8H2,1H3	ANFHKXSOSRDDRQ-UHFFFAOYSA-N	C17H16Cl2N2O4	CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)N1CCCO1	383.22600		chebi:35618		cas	87757-18-4;	;kegg	C19073;	;formula	C17H16Cl2N2O4
chebi:128410				4-[4-[(1S,5R)-6-(cyclohexylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]-N,N-dimethylbenzamide		ATAYYBNOPZRKIP-IQCGEYIDSA-N	C27H35N3O	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4CC5CCCCC5	417.587	InChI=1S/C27H35N3O/c1-29(2)27(31)23-14-10-21(11-15-23)20-8-12-22(13-9-20)26-24-16-28-17-25(26)30(24)18-19-6-4-3-5-7-19/h8-15,19,24-26,28H,3-7,16-18H2,1-2H3/t24-,25+,26?				lincs	LSM-39965;	;formula	C27H35N3O
chebi:103494				1-[[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		C33H49N5O6	InChI=1S/C33H49N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,39H,10-12,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24-,25-,30-/m1/s1	GBDHSNMZLIRBLK-SFOWLQBLSA-N	611.773	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3		chebi:24995		lincs	LSM-14838;	;formula	C33H49N5O6
chebi:103850				4-(2-methyl-4-thiazolyl)benzoic acid		InChI=1S/C11H9NO2S/c1-7-12-10(6-15-7)8-2-4-9(5-3-8)11(13)14/h2-6H,1H3,(H,13,14)	219.261	NYJHTTLXERQUIV-UHFFFAOYSA-N	C11H9NO2S	CC1=NC(=CS1)C2=CC=C(C=C2)C(=O)O		chebi:22723		lincs	LSM-15200;	;formula	C11H9NO2S
chebi:40994				1-isobutoxy-2-pyrrolidino-3-(N-benzylanilino)propane		366.53964	N-benzyl-N-[(2S)-3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline	1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE	C24H34N2O		chebi:32876		pdbechem	BEP;	;formula	C24H34N2O
chebi:114516				2-(3-imidazo[1,5-a]pyridinylthio)-N-(4-methylphenyl)acetamide		InChI=1S/C16H15N3OS/c1-12-5-7-13(8-6-12)18-15(20)11-21-16-17-10-14-4-2-3-9-19(14)16/h2-10H,11H2,1H3,(H,18,20)	297.376	CC1=CC=C(C=C1)NC(=O)CSC2=NC=C3N2C=CC=C3	C16H15N3OS	OASRABFRIFANFK-UHFFFAOYSA-N				lincs	LSM-25977;	;formula	C16H15N3OS
chebi:85790				N,1,2-trioleoyl-sn-glycero-3-phosphoethanolamine		CCCCCCCC\\C=C/CCCCCCCC(=O)NCCOP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	InChI=1S/C59H110NO9P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(61)60-52-53-67-70(64,65)68-55-56(69-59(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-66-58(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,56H,4-24,31-55H2,1-3H3,(H,60,61)(H,64,65)/b28-25-,29-26-,30-27-/t56-/m1/s1	C59H110NO9P	1008.47980	(2R,18Z)-5-hydroxy-2-{[(9Z)-octadec-9-enoyl]oxy}-5,10-dioxo-4,6-dioxa-9-aza-5lambda(5)-phosphaheptacos-18-en-1-yl (9Z)-octadec-9-enoate	FKSBBLIERCUNPB-WTZXFCJFSA-N		chebi:16196	chebi:61232		formula	C59H110NO9P
chebi:32598				calcium diphosphate		[Ca++].[Ca++].[O-]P([O-])(=O)OP([O-])([O-])=O	calcium diphosphate	Ca2O7P2	InChI=1S/2Ca.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4	Ca2P2O7	calcium pyrophosphate	diphosphoric acid, calcium salt (2:1)	254.09932	JUNWLZAGQLJVLR-UHFFFAOYSA-J				cas	35405-51-7;	;wikipedia	Calcium_phosphate;	;formula	Ca2O7P2
chebi:61397				neratinib		ZNHPZUKZSNBOSQ-BQYQJAHWSA-N	HKI-272	CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC\\C=C\\CN(C)C	InChI=1S/C30H31ClN6O2/c1-4-38-29-17-26-24(16-27(29)34-13-7-8-14-37(2)3)30(21(18-32)19-35-26)36-22-10-11-28(25(31)15-22)39-20-23-9-5-6-12-33-23/h5-12,15-17,19,34H,4,13-14,20H2,1-3H3,(H,35,36)/b8-7+	N-(4-(3-Chloro-4-(2-pyridinylmethoxy)anilino)-3-cyano-7-ethoxy-6-quinolyl)-4-(dimethylamino)-2-butenamide	neratinib	HKI 272	543.05900	(2E)-N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide	C30H31ClN6O2		chebi:18379		cas	698387-09-6;	;kegg	D08950;	;reaxys	9971763;	;formula	C30H31ClN6O2;	;pmid	15715478
chebi:98121				2-[(2S,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide		InChI=1S/C25H30FN3O6S/c1-3-36(32,33)28-17-8-11-22-19(12-17)25(31)29(2)21-10-9-18(35-23(21)15-34-22)13-24(30)27-14-16-6-4-5-7-20(16)26/h4-8,11-12,18,21,23,28H,3,9-10,13-15H2,1-2H3,(H,27,30)/t18-,21+,23+/m0/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@@H](CC[C@H](O3)CC(=O)NCC4=CC=CC=C4F)N(C2=O)C	C25H30FN3O6S	519.588	MAZJZTZSELFTOO-QTGUNEKASA-N		chebi:35358		lincs	LSM-9500;	;formula	C25H30FN3O6S
chebi:118224				N-[(2R,3R,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide		C1C[C@H]([C@@H](O[C@@H]1CCNS(=O)(=O)C2=CC=CC=C2F)CO)NC(=O)CN3CCOCC3	InChI=1S/C20H30FN3O6S/c21-16-3-1-2-4-19(16)31(27,28)22-8-7-15-5-6-17(18(14-25)30-15)23-20(26)13-24-9-11-29-12-10-24/h1-4,15,17-18,22,25H,5-14H2,(H,23,26)/t15-,17+,18-/m0/s1	C20H30FN3O6S	OCKURQXTXDTUJZ-JQHSSLGASA-N	459.534		chebi:22475		lincs	LSM-29673;	;formula	C20H30FN3O6S
chebi:76622				6-(hydroxymethyl)-8-(1-D-ribityl)lumazine		328.27800	InChI=1S/C12H16N4O7/c17-3-5-1-16(2-6(19)9(21)7(20)4-18)10-8(13-5)11(22)15-12(23)14-10/h1,6-7,9,17-21H,2-4H2,(H,15,22,23)/t6-,7+,9-/m0/s1	6-(hydroxymethyl)-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-7,8-dihydropteridine-2,4(3H,6H)-dione	OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1cc(CO)nc2c1nc(=O)[nH]c2=O	6-(hydroxymethyl)-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridine-2,4(3H,8H)-dione	C12H16N4O7	RTNMDIMJQSRAGT-OOZYFLPDSA-N				pdbechem	1XL;	;pmid	24108697;	;formula	C12H16N4O7
chebi:76844				7-deoxyloganate		359.34900	(1S,4aS,7S,7aR)-1-(beta-D-glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate	C16H23O9	C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C([O-])=O	7-deoxyloganate	DSXFHNSGLYXPNG-YDYVGBNJSA-M	InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/p-1/t6-,7+,9+,10+,11+,12-,13+,15-,16-/m0/s1		chebi:35757		metacyc	CPD-9981;	;formula	C16H23O9
chebi:68847				azilsartan kamedoxomil		TAK-491	potassium 3-{4'-[(2-ethoxy-7-{[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]carbonyl}-1H-benzimidazol-1-yl)methyl]biphenyl-2-yl}-5-oxo-1,2,4-oxadiazol-4-ide	C30H23KN4O8	Edarbi	606.62390	[K+].CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[n-]1	InChI=1S/C30H24N4O8.K/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26;/h4-14H,3,15-16H2,1-2H3,(H,32,33,36);/q;+1/p-1	IHWFKDWIUSZLCJ-UHFFFAOYSA-M				cas	863031-24-7;	;patent	US2005187269	WO2012107814;	;kegg	D08865;	;reaxys	12331024;	;formula	C30H23KN4O8
chebi:121567				3-ethyl-2-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinolin-4-one		261.344	C13H15N3OS	InChI=1S/C13H15N3OS/c1-2-16-12(17)9-7-8-5-3-4-6-10(8)14-11(9)15-13(16)18/h7H,2-6H2,1H3,(H,14,15,18)	RYMPDWNZCQXSCM-UHFFFAOYSA-N	CCN1C(=O)C2=CC3=C(CCCC3)N=C2NC1=S				lincs	LSM-33010;	;formula	C13H15N3OS
chebi:91849				N-(1-hydroxypropan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide		WVVSZNPYNCNODU-UHFFFAOYSA-N	CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C	C19H23N3O2	325.406	InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)				lincs	LSM-1771;	;formula	C19H23N3O2
chebi:112357				5-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-2-thiophenecarboxylic acid ethyl ester		C16H16N2O3S2	InChI=1S/C16H16N2O3S2/c1-4-21-15(19)14-9(2)7-13(23-14)18-16-17-11-6-5-10(20-3)8-12(11)22-16/h5-8H,4H2,1-3H3,(H,17,18)	348.443	CCOC(=O)C1=C(C=C(S1)NC2=NC3=C(S2)C=C(C=C3)OC)C	MDPIEEVCGADTQR-UHFFFAOYSA-N				lincs	LSM-23769;	;formula	C16H16N2O3S2
chebi:73298				(+)-butaclamol		(3R,4aR,13bR)-3-tert-butyl-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol	d-Butaclamol	butaclamol	[H][C@]12C[C@](O)(CCN1C[C@]1([H])c3ccccc3CCc3cccc2c13)C(C)(C)C	361.51970	InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m1/s1	C25H31NO	ZZJYIKPMDIWRSN-TZBSWOFLSA-N		chebi:22478	chebi:26878		wikipedia	Butaclamol;	;formula	C25H31NO;	;cas	56245-67-1;	;patent	WO2010129273	US2012035203;	;reaxys	5767449;	;pmid	6167812	23597562	2418852	22588261	436760	23035552
chebi:27774		chebi:6551	chebi:25077		lubimin		(2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde	InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+/m1/s1	C[C@@H]1C[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C	(2R,5S,6S,8S,10R)-8-hydroxy-2-isopropenyl-10-methylspiro[4.5]decane-6-carbaldehyde	Lubimin	236.34990	C15H24O2	CEVNHRPKRNTGKO-ZSAUSMIDSA-N				cas	35951-50-9;	;kegg	C09700;	;knapsack	C00003163;	;reaxys	2454654;	;formula	C15H24O2
chebi:81721				Magnesium dipropionate		CCC(=O)[O-][Mg++][O-]C(=O)CC	CQQJGTPWCKCEOQ-UHFFFAOYSA-L	InChI=1S/2C3H6O2.Mg/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2	C6H10MgO4	170.44620				cas	557-27-7;	;kegg	C18384;	;formula	C6H10MgO4
chebi:83950				SDZ 90-215		InChI=1S/C57H91N9O14/c1-18-34(9)47-49(70)58-30-42(67)62(13)45(32(5)6)50(71)59-39(28-37-23-25-38(79-17)26-24-37)57(78)80-36(11)52(73)66-27-21-20-22-40(66)53(74)63(14)46(33(7)8)51(72)60-44(31(3)4)55(76)61(12)41(29-43(68)69)54(75)65(16)48(35(10)19-2)56(77)64(47)15/h23-26,31-36,39-41,44-48H,18-22,27-30H2,1-17H3,(H,58,70)(H,59,71)(H,60,72)(H,68,69)/t34-,35-,36+,39-,40-,41-,44-,45-,46-,47-,48?/m0/s1	WRIUTPDMSISMSW-RVQHATKUSA-N	1126.38430	CC[C@H](C)[C@@H]1N(C)C(=O)C([C@@H](C)CC)N(C)C(=O)[C@H](CC(O)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@H](C(C)C)N(C)C(=O)CNC1=O)C(C)C	C57H91N9O14	Cyclopeptolide 1	cyclo-Pec-MeVal-Val-MeAsp-MeIle-MeIle-Gly-MeVal-Tyr(Me)-R-Hypr		chebi:35213		cas	129816-38-2;	;pmid	8136697;	;formula	C57H91N9O14;	;reaxys	6681692
chebi:2564				aldrin		1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-endo-1,4-exo-5,8-dimethanonaphthalene	InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10+,11-	(1alpha,4alpha,4abeta,5alpha,8alpha,8abeta)-1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene	ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H](C=C4)[C@@H]3[C@@]1(Cl)C2(Cl)Cl	1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-exo-1,4-endo-5,8-dimethanonaphthalene	C12H8Cl6	364.91000	(1R,4S,4aS,5S,8R,8aR)-1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene	aldrine	HHDN	Compound 118	QBYJBZPUGVGKQQ-SJJAEHHWSA-N				wikipedia	Aldrin;	;kegg	C07552;	;formula	C12H8Cl6;	;cas	309-00-2;	;patent	US2911447	US2635977;	;reaxys	2336652;	;pmid	21724225	18427830
chebi:107570				1-butyl-N-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-quinolinecarboxamide		GGRUQJSKMAWYDL-UHFFFAOYSA-N	InChI=1S/C21H21ClN2O3/c1-2-3-12-24-17-7-5-4-6-16(17)19(25)18(21(24)27)20(26)23-13-14-8-10-15(22)11-9-14/h4-11,25H,2-3,12-13H2,1H3,(H,23,26)	384.857	C21H21ClN2O3	CCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CC=C(C=C3)Cl)O				lincs	LSM-18926;	;formula	C21H21ClN2O3
chebi:75373				(R)-dichlorprop		(R)-(+)-dichlorprop	(R)-DCPP	InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/t5-/m1/s1	C9H8Cl2O3	MZHCENGPTKEIGP-RXMQYKEDSA-N	235.06400	(R)-2-(2,4-dichlorophenoxy)propanoic acid	(2R)-2-(2,4-dichlorophenoxy)propanoic acid	(R)-(+)-2-(2,4-dichlorophenoxy)propionic acid	(2R)-2-(2,4-dichlorophenoxy)propionic acid	(+)-2-(2,4-dichlorophenoxy)propionic acid	dichlorprop-P	(+)-dichlorprop	D-dichlorprop	(R)-2-(2,4-dichlorophenoxy)propionic acid	(2R)-(+)-2-(2,4-dichlorophenoxy)propionic acid	(+)-2,4-DP	(2R)-(+)-2-(2,4-dichlorophenoxy)propanoic acid	C[C@@H](Oc1ccc(Cl)cc1Cl)C(O)=O	(+)-2-(2,4-dichlorophenoxy)propanoic acid		chebi:75370		cas	15165-67-0;	;pesticides	dichlorprop-p;	;pmid	23312320	23509020	22961377;	;formula	C9H8Cl2O3;	;reaxys	3203101
chebi:105973				N-[4-[2-(2-methoxyethylamino)-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide		ZZRJKLPEGBZEAO-UHFFFAOYSA-N	C14H18N4O2S	306.385	InChI=1S/C14H18N4O2S/c1-10(19)16-12-5-3-11(4-6-12)13-9-21-14(18-17-13)15-7-8-20-2/h3-6H,7-9H2,1-2H3,(H,15,18)(H,16,19)	CC(=O)NC1=CC=C(C=C1)C2=NN=C(SC2)NCCOC		chebi:13248	chebi:22160		lincs	LSM-17334;	;formula	C14H18N4O2S
chebi:66113				jaspamide L		(4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-15-(hydroxymethyl)-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone	725.66900	C[C@H]1C[C@@H](C)\\C=C(CO)\\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1	InChI=1S/C36H45BrN4O7/c1-20-14-22(3)48-32(44)18-30(25-10-12-26(43)13-11-25)40-35(46)31(17-28-27-8-6-7-9-29(27)39-33(28)37)41(5)36(47)23(4)38-34(45)21(2)16-24(15-20)19-42/h6-13,15,20-23,30-31,39,42-43H,14,16-19H2,1-5H3,(H,38,45)(H,40,46)/b24-15-/t20-,21+,22+,23+,30-,31-/m1/s1	NNVOUTYROAINIX-UJGTXQDTSA-N	C36H45BrN4O7		chebi:35213	chebi:15734		reaxys	18557799;	;formula	C36H45BrN4O7
chebi:120989				3-[[(5-bromo-2-furanyl)-oxomethyl]amino]-2-methylbenzoic acid		C13H10BrNO4	InChI=1S/C13H10BrNO4/c1-7-8(13(17)18)3-2-4-9(7)15-12(16)10-5-6-11(14)19-10/h2-6H,1H3,(H,15,16)(H,17,18)	CC1=C(C=CC=C1NC(=O)C2=CC=C(O2)Br)C(=O)O	DEQCEMWHNABHKA-UHFFFAOYSA-N	324.127				lincs	LSM-32432;	;formula	C13H10BrNO4
chebi:94088				2-[(6-ethyl-4-methyl-2-quinazolinyl)amino]-1H-quinazolin-4-one		C19H17N5O	331.372	JOLQIQARNUTRID-UHFFFAOYSA-N	CCC1=CC2=C(C=C1)N=C(N=C2C)NC3=NC(=O)C4=CC=CC=C4N3	InChI=1S/C19H17N5O/c1-3-12-8-9-16-14(10-12)11(2)20-18(22-16)24-19-21-15-7-5-4-6-13(15)17(25)23-19/h4-10H,3H2,1-2H3,(H2,20,21,22,23,24,25)				lincs	LSM-4694;	;formula	C19H17N5O
chebi:101026				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide		430.462	OUTWOBHUWTVFCP-HCXYKTFWSA-N	CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2CC3=CC=C(C=C3)C(F)(F)F)O	C21H29F3N2O4	InChI=1S/C21H29F3N2O4/c1-25(2)20(28)9-17-7-8-18-19(30-17)13-29-12-16(27)11-26(18)10-14-3-5-15(6-4-14)21(22,23)24/h3-6,16-19,27H,7-13H2,1-2H3/t16-,17+,18-,19+/m1/s1				lincs	LSM-12399;	;formula	C21H29F3N2O4
chebi:91391				6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline		343.426	C21H21N5	CC1=CC=CC(=N1)C2=C(N=C(N2)C(C)(C)C)C3=CC4=NC=CN=C4C=C3	InChI=1S/C21H21N5/c1-13-6-5-7-16(24-13)19-18(25-20(26-19)21(2,3)4)14-8-9-15-17(12-14)23-11-10-22-15/h5-12H,1-4H3,(H,25,26)	DKPQHFZUICCZHF-UHFFFAOYSA-N				lincs	LSM-1121;	;formula	C21H21N5
chebi:37147				dibromobenzene		dibromobenzenes	dibromobenzene	C6H4Br2				formula	C6H4Br2
chebi:109330				4-[3-(3-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide		395.452	C21H18FN3O2S	AOUHEBALMWXJRC-UHFFFAOYSA-N	InChI=1S/C21H18FN3O2S/c22-17-8-4-7-16(13-17)21-14-20(15-5-2-1-3-6-15)24-25(21)18-9-11-19(12-10-18)28(23,26)27/h1-13,21H,14H2,(H2,23,26,27)	C1C(N(N=C1C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N)C4=CC(=CC=C4)F		chebi:35358		lincs	LSM-20728;	;formula	C21H18FN3O2S
chebi:16790		chebi:11325	chebi:41866	chebi:757		15,16-dihydrobiliverdin		584.66230	15,16-Dihydrobiliverdin IXalpha	InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,28-15-/t26-/m1/s1	15,16-Dihydrobiliverdin	C33H36N4O6	[H][C@]1(CC2=N\\C(=C/c3[nH]c(\\C=C4NC(=O)C(C)=C/4C=C)c(C)c3CCC(O)=O)\\C(CCC(O)=O)=C2C)NC(=O)C(C=C)=C1C	8,12-bis(2-carboxyethyl)-3,18-ethenyl-2,7,13,17-tetramethyl-15,16-dihydrobilin-1,19(21H,24H)-dione	ZQHDSLZHMAUUQK-ZTYGKHTCSA-N				cas	137429-14-2;	;kegg	C11630;	;formula	C33H36N4O6
chebi:80402				(22R,23R)-22,23-Dihydroxy-campest-4-en-3-one		CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	C28H46O3	InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3/t17-,18-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1	430.66300	PCLHVGYGQYOJEF-DELKORAPSA-N				kegg	C16253;	;formula	C28H46O3
chebi:129702				LSM-41253		473.587	InChI=1S/C24H31N3O5S/c1-5-9-19-12-21-23(25-13-19)32-22(17(2)14-27(24(21)29)18(3)16-28)15-26(4)33(30,31)20-10-7-6-8-11-20/h5-13,17-18,22,28H,14-16H2,1-4H3/t17-,18-,22+/m0/s1	QTAVZODTPXRUHS-NPPFBWRTSA-N	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)S(=O)(=O)C3=CC=CC=C3)C)[C@@H](C)CO	C24H31N3O5S		chebi:35358		lincs	LSM-41253;	;formula	C24H31N3O5S
chebi:127411				(1S)-2-(2-cyclopropyl-1-oxoethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		InChI=1S/C27H38N4O4/c1-4-11-28-26(34)30-12-9-27(10-13-30)17-31(23(33)14-18-5-6-18)22(16-32)25-24(27)20-8-7-19(35-3)15-21(20)29(25)2/h7-8,15,18,22,32H,4-6,9-14,16-17H2,1-3H3,(H,28,34)/t22-/m1/s1	C27H38N4O4	LOZLRLJAQRKGRP-JOCHJYFZSA-N	482.616	CCCNC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)CC5CC5				lincs	LSM-38969;	;formula	C27H38N4O4
chebi:63784				alpha-D-Gal-(1->6)-alpha-D-Gal-(1->6)-alpha-D-Gal-(1->2)-alpha-D-Glc-(1->3')-1,2-diacylglycerol		C31H52O25	1,2-diacyl-3-[alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->2)-alpha-D-glucosyl]-glycerol	3-[alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->2)-alpha-D-glucosyl]-1,2-diacylglycerol	Galalpha1-6Galalpha1-6Galalpha1-2Glcalpha1-3'DG	alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->2)-alpha-D-glucosyl-(1->3')-1,2-diacylglycerol	3-{[alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->2)-alpha-D-glucopyranosyl]oxy}propane-1,2-diyl dialkanoate	alpha-D-Gal-(1->6)-alpha-D-Gal-(1->6)-alpha-D-Gal-(1->2)-alpha-D-Glc-(1->3')-DG	OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]4OCC(COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O				pmid	21784785;	;formula	C31H52O25
chebi:105773				4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine		COC1=CC=C(C=C1)C2=NNC(=C2)C3CCN(CC3)CC4=CC(=CC=C4)C(F)(F)F	415.452	C23H24F3N3O	InChI=1S/C23H24F3N3O/c1-30-20-7-5-17(6-8-20)21-14-22(28-27-21)18-9-11-29(12-10-18)15-16-3-2-4-19(13-16)23(24,25)26/h2-8,13-14,18H,9-12,15H2,1H3,(H,27,28)	LISDNWVPJBZAES-UHFFFAOYSA-N				lincs	LSM-17135;	;formula	C23H24F3N3O
chebi:27938		chebi:5207	chebi:78564	chebi:21148		beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		GA1	Gal-beta1->3GalNAc-beta1->4Gal-beta1->4Glc-beta1->1'Cer	N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	asialo GM1 glycolipid	Gal-beta1->3GalNAc-beta1->4LacCer	(Gal)2 (GalNAc)1 (Glc)1 (Cer)1	C45H79N2O23R	Ganglio-N-tetraosylceramide	Gg4Cer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	1016.10840	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides	beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	asialo-GM1 ganglioside	asialo GM1	Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta1-1'Cer	Ganglioside GA1	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine		chebi:36507		kegg	C06136	G00124;	;pmid	10695716	2917140	8799726	16341241	2430018	25748038	7806377	7927723	7693874	2457654	7494493	7334007	21174147	22638862	8410057	19221437	7186222	9209156	11854201	6171919;	;formula	C45H79N2O23R;	;lipid_maps_instance	LMSP0503AB00
chebi:51470				phenyllithium		phenyllithium	NHKJPPKXDNZFBJ-UHFFFAOYSA-N	84.04490	[Li]c1ccccc1	LiPh	C6H5Li	InChI=1S/C6H5.Li/c1-2-4-6-5-3-1;/h1-5H;				beilstein	506502;	;cas	591-51-5;	;gmelin	2849;	;formula	C6H5Li
chebi:47098				2-[N(2)-\{[(1R)-1-(4-bromophenyl)ethyl]carbamoyl\}-N(5)-carbamoyl-L-ornithyl-L-valyl-N(5)-(diaminomethyl)-L-ornithyl]-1,3-thiazole		[H]N([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)N([H])[C@@]([H])(c1c([H])c([H])c(Br)c([H])c1[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)c1nc([H])c([H])s1)C([H])([H])C([H])([H])C([H])([H])N([H])C([H])(N([H])[H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]	HWZOXFNZLMNLSU-MNAPGUCWSA-N	725.70200	(S)-2-(3-((R)-1-(4-BROMOPHENYL)ETHYL)UREIDO)-N-((S)-1-((S)-5-GUANIDINO-1-OXO-1-(THIAZOL-2-YL)PENTAN-2-YLAMINO)-3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE	InChI=1S/C29H45BrN10O5S/c1-16(2)22(25(43)38-20(6-4-12-35-27(31)32)23(41)26-34-14-15-46-26)40-24(42)21(7-5-13-36-28(33)44)39-29(45)37-17(3)18-8-10-19(30)11-9-18/h8-11,14-17,20-22,27,35H,4-7,12-13,31-32H2,1-3H3,(H,38,43)(H,40,42)(H3,33,36,44)(H2,37,39,45)/t17-,20+,21+,22+/m1/s1	C29H45BrN10O5S	2-[N~2~-{[(1R)-1-(4-bromophenyl)ethyl]carbamoyl}-N~5~-carbamoyl-L-ornithyl-L-valyl-N~5~-(diaminomethyl)-L-ornithyl]-1,3-thiazole		chebi:47923		pdbechem	339;	;formula	C29H45BrN10O5S
chebi:29071		chebi:20004	chebi:10901	chebi:11790		3-deoxy-D-glycero-hexo-2,5-diulosonate		175.11618	C6H7O6	OCC(=O)[C@@H](O)CC(=O)C([O-])=O	(4S)-4,6-dihydroxy-2,5-dioxohexanoate	IBGYNIRCYXIAON-VKHMYHEASA-M	InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/p-1/t3-/m0/s1	3-deoxy-D-glycero-2,5-hexodiulosonate	3-deoxy-D-glycero-hexo-2,5-diulosonate		chebi:35979		formula	C6H7O6
chebi:128174				(8S,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		464.576	CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4F	C27H33FN4O2	InChI=1S/C27H33FN4O2/c1-30(2)15-7-8-20-11-13-21(14-12-20)26-24-18-31(16-5-6-17-32(24)25(26)19-33)27(34)29-23-10-4-3-9-22(23)28/h3-4,9-14,24-26,33H,5-6,15-19H2,1-2H3,(H,29,34)/t24-,25-,26+/m1/s1	UHSGINZYOHEQBA-CYXNTTPDSA-N				lincs	LSM-39729;	;formula	C27H33FN4O2
chebi:6859				Methyl oxalate		C4H6O4	118.088	COC(=O)C(=O)OC	Methyl oxalate	InChI=1S/C4H6O4/c1-7-3(5)4(6)8-2/h1-2H3	LOMVENUNSWAXEN-UHFFFAOYSA-N		chebi:25248		cas	553-90-2;	;kegg	C10900;	;formula	C4H6O4
chebi:90241				vinflunine		vinflunina	C45H54F2N4O8	Javlor	NMDYYWFGPIMTKO-KLCPSUAYSA-N	816.931	4'-deoxy-20',20'-difluoro-8'-norvincaleukoblastine	N12C[C@@](C[C@H](C1)C[C@](C(=O)OC)(C3=C(C=C4C(=C3)[C@]56[C@@H]7[C@]([C@@]([C@@]([C@@]5(N4C)[H])(C(=O)OC)O)([H])OC(C)=O)(C=CCN7CC6)CC)OC)C=8NC=9C(=CC=CC9)C8C2)(C(C)(F)F)[H]	methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-(acetyloxy)-15-[(12S,14S,16R)-16-(1,1-difluoroethyl)-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.0(3,11).0(4,9)]octadeca-3(11),4,6,8-tetraen-12-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate	vinflunine	InChI=1S/C45H54F2N4O8/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3/t26-,27+,36-,37+,38+,42+,43+,44-,45-/m0/s1	20',20'-difluoro-3',4'-dihydrovinorelbine	vinfluninum	4'-deoxy-20',20'-difluoro-5'-norvincaleukoblastine		chebi:25248	chebi:47622		wikipedia	Vinflunine;	;cas	162652-95-1;	;pmid	26410730	24283925	26040470	20568834	25588192	26421462	26117277	25877096	21462785	25919319	23195794	25342282	22996801;	;formula	C45H54F2N4O8;	;reaxys	15644716
chebi:64424				phosphatidylcholine 34:3		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	GPCho(34:3)	PC 34:3	PC(34:3)	C42H78NO8P	756.04440	phosphatidylcholine(34:3)		chebi:57643		pmid	19347970	23475189;	;formula	C42H78NO8P
chebi:1893				4-Methyl-L-glutamate		KRKRAOXTGDJWNI-BKLSDQPFSA-N	C6H11NO4	CC(C[C@H](N)C(O)=O)C(O)=O	161.156	InChI=1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/t3?,4-/m0/s1	4-Methyl-L-glutamate		chebi:83822		cas	14561-55-8;	;kegg	C06234;	;formula	C6H11NO4
chebi:131050				2-(dimethylamino)-1-[(2R,3R)-2-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		367.465	C17H25N3O4S	CN(C)CC(=O)N1CC2(C1)[C@@H]([C@@H](N2S(=O)(=O)C)CO)C3=CC=CC=C3	ZCHHZBZNAHNPFR-GOEBONIOSA-N	InChI=1S/C17H25N3O4S/c1-18(2)9-15(22)19-11-17(12-19)16(13-7-5-4-6-8-13)14(10-21)20(17)25(3,23)24/h4-8,14,16,21H,9-12H2,1-3H3/t14-,16+/m0/s1				lincs	LSM-42598;	;formula	C17H25N3O4S
chebi:75472				1-arachidonoyl-2-oleoyl-sn-glycerol		1-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-2-(9Z)-octadecenoyl-sn-glycerol	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,39,42H,3-10,12,14-16,20,24-26,28,30-38H2,1-2H3/b13-11-,19-17-,21-18-,23-22-,29-27-/t39-/m0/s1	642.99150	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	(2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	YOXLBXCEDZBDAK-CIFJYXINSA-N	C41H70O5	DG (20:4(n-6)/18:1(n-9)/0:0)		chebi:17815	chebi:75611		hmdb	HMDB07508;	;formula	C41H70O5
chebi:85362				3-(trimethylsilyl)propane-1-sulfonic acid		3-(trimethylsilyl)propane-1-sulfonic acid	196.34000	TVZRAEYQIKYCPH-UHFFFAOYSA-N	C[Si](C)(C)CCCS(O)(=O)=O	InChI=1S/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)	DSS	C6H16O3SSi	2,2-dimethyl-2-silapentane-5-sulfonic acid		chebi:47901		wikipedia	DSS_(NMR_standard);	;cas	18173-90-5;	;reaxys	1860132;	;formula	C6H16O3SSi
chebi:4733				E3040 glucuronide		475.517	C22H25N3O7S	InChI=1S/C22H25N3O7S/c1-9-12(7-11-5-4-6-24-8-11)13-19(33-22(23-3)25-13)10(2)17(9)31-21-16(28)14(26)15(27)18(32-21)20(29)30/h4-6,8,14-16,18,21,26-28H,7H2,1-3H3,(H,23,25)(H,29,30)/t14-,15-,16+,18-,21+/m0/s1	E3040 glucuronide	RJBKVKVYNJTHJS-DQSYDGHTSA-N	CNc1nc2c(Cc3cccnc3)c(C)c(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)c(C)c2s1		chebi:24302		kegg	C11595;	;formula	C22H25N3O7S
chebi:90683				talmapimod		SCIO469	InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1	SCIO 469	Scios 469	513.004	ZMELOYOKMZBMRB-DLBZAZTESA-N	talmapimod	CN(C)C(C(=O)C=1C=2C=C(C(=CC2N(C1)C)Cl)C(=O)N3[C@H](C)CN([C@H](C3)C)CC4=CC=C(F)C=C4)=O	SCIO-469	C27H30ClFN4O3	2-(6-chloro-5-{(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide		chebi:46921	chebi:35779	chebi:76224		pdbechem	469;	;kegg	D09386;	;formula	C27H30ClFN4O3;	;cas	309913-83-5;	;pmid	25749612	23032694	23841999	21659629	20201574	22868770;	;reaxys	11328447
chebi:116874				5-methyl-4-[(5-oxo-2-sulfanylidene-4-imidazolidinylidene)methyl]-2-phenyl-4H-pyrazol-3-one		300.337	InChI=1S/C14H12N4O2S/c1-8-10(7-11-12(19)16-14(21)15-11)13(20)18(17-8)9-5-3-2-4-6-9/h2-7,10H,1H3,(H2,15,16,19,21)	C14H12N4O2S	CC1=NN(C(=O)C1C=C2C(=O)NC(=S)N2)C3=CC=CC=C3	UFKNVXBWMBITCM-UHFFFAOYSA-N				lincs	LSM-28325;	;formula	C14H12N4O2S
chebi:28134		chebi:912	chebi:19353		ammelide		InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)	6-amino-1,3,5-triazine-2,4-diol	C3H4N4O2	YSKUZVBSHIWEFK-UHFFFAOYSA-N	Nc1nc(O)nc(O)n1	ammelide	Ammelide	128.08962	2,4-Dihydroxy-6-amino-1,3,5-triazine				beilstein	607754;	;kegg	C08734;	;formula	C3H4N4O2;	;gmelin	164827;	;um-bbd_compid	c0172;	;cas	645-93-2
chebi:100231				LSM-11608		InChI=1S/C19H19FN2O4/c1-26-19(25)16-12(9-23)14-8-22-15(17(16)21-14)7-6-11(18(22)24)10-4-2-3-5-13(10)20/h2-7,12,14,16-17,21,23H,8-9H2,1H3/t12-,14-,16+,17+/m1/s1	358.364	COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4F)[C@@H]1N2)CO	NXPHSKBMFHKARG-IRWJRLHMSA-N	C19H19FN2O4				lincs	LSM-11608;	;formula	C19H19FN2O4
chebi:121822				LSM-33265		C23H33NO3	ZEXKBKAYWZMNJG-SUZOORIFSA-N	CC(=O)[C@]12[C@H](N1C(=O)C)CC3[C@@]2(CCC4C3CC=C5[C@@]4(CC[C@@H](C5)O)C)C	371.514	InChI=1S/C23H33NO3/c1-13(25)23-20(24(23)14(2)26)12-19-17-6-5-15-11-16(27)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,16-20,27H,6-12H2,1-4H3/t16-,17?,18?,19?,20+,21-,22-,23+,24?/m0/s1				lincs	LSM-33265;	;formula	C23H33NO3
chebi:115042				1-(2,5-dimethoxyphenyl)-3-[5-(2-methyl-1-piperidinyl)-1,3,4-thiadiazol-2-yl]urea		CC1CCCCN1C2=NN=C(S2)NC(=O)NC3=C(C=CC(=C3)OC)OC	InChI=1S/C17H23N5O3S/c1-11-6-4-5-9-22(11)17-21-20-16(26-17)19-15(23)18-13-10-12(24-2)7-8-14(13)25-3/h7-8,10-11H,4-6,9H2,1-3H3,(H2,18,19,20,23)	ZYWZVCJJFMZMIM-UHFFFAOYSA-N	C17H23N5O3S	377.463				lincs	LSM-26504;	;formula	C17H23N5O3S
chebi:102778				2-[(2R,4aS,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)F)CC(=O)NCCN5CCCCC5	InChI=1S/C29H37FN4O6S/c1-33-25-10-9-22(18-28(35)31-12-15-34-13-3-2-4-14-34)40-27(25)19-39-26-11-8-21(17-24(26)29(33)36)32-41(37,38)23-7-5-6-20(30)16-23/h5-8,11,16-17,22,25,27,32H,2-4,9-10,12-15,18-19H2,1H3,(H,31,35)/t22-,25+,27+/m1/s1	588.693	TUUZOQPHVDGSNW-PWMMPXSUSA-N	C29H37FN4O6S		chebi:35358		lincs	LSM-14124;	;formula	C29H37FN4O6S
chebi:112236				N-[(4-tert-butylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide		CC(C)(C)C1=CC=C(C=C1)CNC(=O)C2=CC3=C(C=C2)OCC(=O)N3	LTEMSSPLCZTGSU-UHFFFAOYSA-N	C20H22N2O3	InChI=1S/C20H22N2O3/c1-20(2,3)15-7-4-13(5-8-15)11-21-19(24)14-6-9-17-16(10-14)22-18(23)12-25-17/h4-10H,11-12H2,1-3H3,(H,21,24)(H,22,23)	338.401				lincs	LSM-23648;	;formula	C20H22N2O3
chebi:96284				N-[[(2R,3S)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		C28H33N3O6	PGLSEMLPCXRKER-RPPIVITFSA-N	InChI=1S/C28H33N3O6/c1-17-13-31(18(2)15-32)28(34)22-10-21(19-6-4-5-7-19)12-29-26(22)37-25(17)14-30(3)27(33)20-8-9-23-24(11-20)36-16-35-23/h6,8-12,17-18,25,32H,4-5,7,13-16H2,1-3H3/t17-,18-,25-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@@H](C)CO	507.579				lincs	LSM-7663;	;formula	C28H33N3O6
chebi:85555				trans-2-cis-4-dienoyl-CoA		C26H39N7O17P3SR	(2E,4Z)-dienoyl-coenzyme A	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C=C/[*]	(2E,4Z)-dienoyl-CoA	trans-2-cis-4-dienoyl-coenzyme A		chebi:50998		formula	C26H39N7O17P3SR
chebi:73457				Cys-Met-Met-Met		514.74600	C-M-M-M	L-Cys-L-Met-L-Met-L-Met	FYFQVOHJOMYNCH-XUXIUFHCSA-N	CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CS)C(O)=O	L-cysteinyl-L-methionyl-L-methionyl-L-methionine	InChI=1S/C18H34N4O5S4/c1-29-7-4-12(20-15(23)11(19)10-28)16(24)21-13(5-8-30-2)17(25)22-14(18(26)27)6-9-31-3/h11-14,28H,4-10,19H2,1-3H3,(H,20,23)(H,21,24)(H,22,25)(H,26,27)/t11-,12-,13-,14-/m0/s1	C18H34N4O5S4	CMMM		chebi:48030		formula	C18H34N4O5S4
chebi:124360				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		C30H36F3N5O4	QDWNULGEXLCSRK-ZTEVPRNISA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	InChI=1S/C30H36F3N5O4/c1-18-14-38(20(3)17-39)29(41)23-7-6-8-24(34-28(40)25-13-19(2)35-37(25)5)27(23)42-26(18)16-36(4)15-21-9-11-22(12-10-21)30(31,32)33/h6-13,18,20,26,39H,14-17H2,1-5H3,(H,34,40)/t18-,20+,26-/m1/s1	587.634				lincs	LSM-35802;	;formula	C30H36F3N5O4
chebi:96155				N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO	538.683	MFJAJISBYJYJML-WOIUINJBSA-N	C24H34N4O6S2	InChI=1S/C24H34N4O6S2/c1-17(2)7-8-20-9-10-23-21(11-20)34-22(18(3)12-28(19(4)15-29)35(23,30)31)13-27(6)36(32,33)24-14-26(5)16-25-24/h9-11,14,16-19,22,29H,12-13,15H2,1-6H3/t18-,19-,22-/m1/s1		chebi:35618		lincs	LSM-7534;	;formula	C24H34N4O6S2
chebi:117033				3-[[cyclopentyl-[[1-(phenylmethyl)-5-tetrazolyl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one		GKUQGTGAOFCZFJ-UHFFFAOYSA-N	428.530	CC1=CC=CC2=C1NC(=O)C(=C2)CN(CC3=NN=NN3CC4=CC=CC=C4)C5CCCC5	InChI=1S/C25H28N6O/c1-18-8-7-11-20-14-21(25(32)26-24(18)20)16-30(22-12-5-6-13-22)17-23-27-28-29-31(23)15-19-9-3-2-4-10-19/h2-4,7-11,14,22H,5-6,12-13,15-17H2,1H3,(H,26,32)	C25H28N6O				lincs	LSM-28481;	;formula	C25H28N6O
chebi:78073				icosadienoate		[O-]C([*])=O	C20H35O2	Eicosadienoate	307.4907		chebi:76567	chebi:57560		formula	C20H35O2
chebi:38184				picolinate		SIOXPEMLGUPBBT-UHFFFAOYSA-M	122.10150	C6H4NO2	InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)/p-1	pyridine-2-carboxylate	[O-]C(=O)c1ccccn1		chebi:38181		metacyc	PICOLINATE;	;formula	C6H4NO2
chebi:126643				N-[[(4S,5S)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-cyclopropyl-N-methylacetamide		490.657	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)CC4CC4)[C@@H](C)CO	C26H38N2O5S	InChI=1S/C26H38N2O5S/c1-18-15-28(19(2)17-29)34(31,32)25-12-11-22(21-7-5-4-6-8-21)14-23(25)33-24(18)16-27(3)26(30)13-20-9-10-20/h7,11-12,14,18-20,24,29H,4-6,8-10,13,15-17H2,1-3H3/t18-,19-,24+/m0/s1	NXVHKURFMFTURR-AXHZCLLHSA-N		chebi:35618		lincs	LSM-38206;	;formula	C26H38N2O5S
chebi:94383				5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid		HIFJCPQKFCZDDL-XZCJVGAVSA-N	360.488	C22H32O4	InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/t15?,17-,18+,19-,20+,21+/m0/s1	CC#CCC(C)[C@@H](C=C[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=CCCCC(=O)O)C2)O)O		chebi:26347		lincs	LSM-5057;	;formula	C22H32O4
chebi:32810				3-hydroxy-L-glutamate(1-)		LKZIEAUIOCGXBY-AOIFVJIMSA-M	162.12076	[NH3+][C@@H](C(O)CC([O-])=O)C([O-])=O	hydrogen 3-hydroxy-L-glutamate	InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2?,4-/m0/s1	(2S)-2-azaniumyl-3-hydroxypentanedioate	C5H8NO5	(2S)-2-ammonio-3-hydroxypentanedioate		chebi:59814		formula	C5H8NO5
chebi:5015				ferbam		CN(C)C(=S)S[Fe](SC(=S)N(C)C)SC(=S)N(C)C	Carbamate	Fermate	iron(III) dimethyldithiocarbamate	Cormate	Karbam Black	Ferric dimethyldithiocarbamate	iron(3+) tris(dimethylcarbamodithioate)	tris(N,N-dimethyldithiocarbamato)iron(III)	Ferbeck	Ferradow	416.49400	Trimanzone	Hexaferb	C9H18FeN3S6	Trifungol	Hokmate	Eisendimethyldithiocarbamat	Fermacide	iron(3+) dimethyldithiocarbamate	Fuklasin				pesticides	ferbam;	;kegg	C11223;	;formula	C9H18FeN3S6;	;cas	14484-64-1;	;patent	US1972961;	;pmid	1237951	10536858	1258062	1270688	18966732	13368055	12395406	13022424;	;reaxys	3706105	13243337
chebi:29715				dTDP 1-ester with (6R)-5,6-dihydro-4-hydroxy-6-methyl-5-oxo-2H-pyran		dTDP 1-ester with (6R)-5,6-dihydro-4-hydroxy-6-methyl-5-oxo-2H-pyran	InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h4-5,8-9,11-13,19-20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13-/m1/s1	528.299	C16H22N2O14P2	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)C=C(O)C1=O	QWDIAMULKXKCNE-NJIBTWPXSA-N		chebi:26433		cas	321847-68-1;	;kegg	C11930;	;formula	C16H22N2O14P2
chebi:113493				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		YDFSFENEUSKTIZ-LQWHRVPQSA-N	InChI=1S/C22H33N5O5S/c1-17-13-26(18(2)15-28)22(29)10-7-11-27-19(12-23-24-27)16-32-21(17)14-25(3)33(30,31)20-8-5-4-6-9-20/h4-6,8-9,12,17-18,21,28H,7,10-11,13-16H2,1-3H3/t17-,18+,21+/m1/s1	479.595	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO	C22H33N5O5S		chebi:24995		lincs	LSM-24900;	;formula	C22H33N5O5S
chebi:59488				L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp		3-O-L-glycero-alpha-D-manno-heptopyranosyl-L-glycero-alpha-D-manno-heptopyranose	C14H26O13	InChI=1S/C14H26O13/c15-1-3(17)10-6(20)5(19)7(21)14(26-10)27-12-8(22)11(4(18)2-16)25-13(24)9(12)23/h3-24H,1-2H2/t3-,4-,5-,6-,7-,8+,9-,10+,11+,12-,13-,14+/m0/s1	L-glycero-alpha-D-manno-heptosyl-(1->3)-L-glycero-alpha-D-manno-heptose	L-alpha-D-Hep-(1->3)-L-alpha-D-Hep	GXCLGNHLZMTTQJ-ZOULSWATSA-N	OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O	Hepalpha1-3Hep	L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranose	Hep-Hep	402.34840				pmid	1910006;	;formula	C14H26O13;	;reaxys	4715073
chebi:59183				(S)-bambuterol hydrochloride		Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@H](O)CNC(C)(C)C	5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate) hydrochloride	(S)-bambuterol HCl	403.90100	(S)-terbutaline bis(dimethylcarbamate) hydrochloride	(S)-terbutaline bisdimethylcarbamate hydrochloride	InChI=1S/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H/t15-;/m1./s1	LBARATORRVNNQM-XFULWGLBSA-N	C18H30ClN3O5		chebi:59167		formula	C18H30ClN3O5
chebi:86084				O-pimelylcarnitine		C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCC(O)=O	303.35140	InChI=1S/C14H25NO6/c1-15(2,3)10-11(9-13(18)19)21-14(20)8-6-4-5-7-12(16)17/h11H,4-10H2,1-3H3,(H-,16,17,18,19)	NTBUXPPQHCFLOM-UHFFFAOYSA-N	pimelylcarnitine	C14H25NO6	3-[(6-carboxyhexanoyl)oxy]-4-(trimethylazaniumyl)butanoate		chebi:17387		formula	C14H25NO6
chebi:77281				dTDP-N-hydroxy-beta-L-evernosamine		dTDP-2,3,6-trideoxy-3-(hydroxyamino)-3-methyl-4-O-methyl-beta-L-arabino-hexopyranose	SNTNNQMUKUWPMM-JGQKHYKVSA-N	575.39800	InChI=1S/C18H31N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,20,22,25H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/t10-,11-,12+,13+,14+,15-,18-/m0/s1	C18H31N3O14P2	CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)NO)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O				pmid	20866105	18983146;	;formula	C18H31N3O14P2;	;metacyc	CPD-16426
chebi:129229				1-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C25H40N4O4	UCKREMIJSDYNRS-PMAPCBKXSA-N	InChI=1S/C25H40N4O4/c1-16(2)26-25(32)27-21-8-9-22-20(10-21)11-24(31)29(18(4)15-30)12-17(3)23(33-22)14-28(5)13-19-6-7-19/h8-10,16-19,23,30H,6-7,11-15H2,1-5H3,(H2,26,27,32)/t17-,18-,23-/m1/s1	460.610	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3CC3)[C@H](C)CO		chebi:35618		lincs	LSM-40780;	;formula	C25H40N4O4
chebi:72482				Dnp-Thr-Gln		InChI=1S/C15H19N5O9/c1-7(21)13(14(23)18-10(15(24)25)4-5-12(16)22)17-9-3-2-8(19(26)27)6-11(9)20(28)29/h2-3,6-7,10,13,17,21H,4-5H2,1H3,(H2,16,22)(H,18,23)(H,24,25)/t7?,10-,13-/m0/s1	CC(O)[C@H](Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O	N-(2,4-dinitrophenyl)-L-threonyl-L-glutamine	413.33950	DNP-Thr	SAHHOESMIODDOI-LSBDQBMESA-N	C15H19N5O9		chebi:46761		pmid	22877585;	;formula	C15H19N5O9
chebi:118174				N-[(2S,3R,6S)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		C1CC1C(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC=CC=C3Cl	MXCNPCNUBRZJFA-DJIMGWMZSA-N	C19H23ClN2O4	InChI=1S/C19H23ClN2O4/c20-15-4-2-1-3-13(15)10-21-18(24)9-14-7-8-16(17(11-23)26-14)22-19(25)12-5-6-12/h1-4,7-8,12,14,16-17,23H,5-6,9-11H2,(H,21,24)(H,22,25)/t14-,16-,17-/m1/s1	378.851				lincs	LSM-29623;	;formula	C19H23ClN2O4
chebi:48313				triphosphate(1-)		tetrahydrogen triphosphate	256.94704	InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-1	H4O10P3	OP(O)(=O)OP(O)(=O)OP(O)([O-])=O	UNXRWKVEANCORM-UHFFFAOYSA-M	H4P3O10(-)				gmelin	2467334;	;formula	H4O10P3
chebi:121072				(4-methylphenyl)-[4-[4-nitro-3-(3-pyridinylmethylamino)phenyl]-1-piperazinyl]methanone		C24H25N5O3	JCYSKWDKOFDAPL-UHFFFAOYSA-N	InChI=1S/C24H25N5O3/c1-18-4-6-20(7-5-18)24(30)28-13-11-27(12-14-28)21-8-9-23(29(31)32)22(15-21)26-17-19-3-2-10-25-16-19/h2-10,15-16,26H,11-14,17H2,1H3	CC1=CC=C(C=C1)C(=O)N2CCN(CC2)C3=CC(=C(C=C3)[N+](=O)[O-])NCC4=CN=CC=C4	431.488				lincs	LSM-32515;	;formula	C24H25N5O3
chebi:61017				sulfadiazine hydroxylamine		C10H10N4O3S	ONc1ccc(cc1)S(=O)(=O)Nc1ncccn1	sulfadiazine 4-hydroxylamine	BHNNTIGNLIYDOR-UHFFFAOYSA-N	4-(hydroxyamino)-N-(pyrimidin-2-yl)benzenesulfonamide	266.27600	InChI=1S/C10H10N4O3S/c15-13-8-2-4-9(5-3-8)18(16,17)14-10-11-6-1-7-12-10/h1-7,13,15H,(H,11,12,14)		chebi:35358		reaxys	5967100;	;formula	C10H10N4O3S;	;pmid	20159253
chebi:122899				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		599.556	C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	C30H28F3N3O7	InChI=1S/C30H28F3N3O7/c31-30(32,33)17-2-4-18(5-3-17)35-29(39)36-19-6-8-23-21(10-19)22-11-20(42-26(14-37)28(22)43-23)12-27(38)34-13-16-1-7-24-25(9-16)41-15-40-24/h1-10,20,22,26,28,37H,11-15H2,(H,34,38)(H2,35,36,39)/t20-,22+,26+,28-/m0/s1	DCKQIPUZKHPVQM-PJDAHJOFSA-N				lincs	LSM-34342;	;formula	C30H28F3N3O7
chebi:74406				3-vinylbacteriochlorophyllide a(1-)		CC[C@@H]1[C@@H](C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC([O-])=O)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31	InChI=1S/C35H38N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,16-17,20-21,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-3/t16-,17+,20-,21+,31-;/m1./s1	615.98120	C35H35MgN4O5	AVEDVDGOEJPOAB-IBHSAMIZSA-K	{3-[(3S,4S,13R,14R,21R)-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinyl-13,14-dihydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(3-)}magnesate(1-)		chebi:35757		metacyc	CPD-9097;	;formula	C35H35MgN4O5;	;pmid	16571720
chebi:61349				1-dodecyl-3-methylimidazolium		1-dodecyl-3-methyl-1H-imidazol-3-ium	CCCCCCCCCCCCn1cc[n+](C)c1	ILQHIGIKULUQFQ-UHFFFAOYSA-N	[C12mim]	251.43070	C16H31N2	InChI=1S/C16H31N2/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18/h14-16H,3-13H2,1-2H3/q+1		chebi:61321		formula	C16H31N2
chebi:71020				16-O-acetylgitoxin		gitoxin 16-acetate	822.97510	16-acetylgitoxin	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1	InChI=1S/C43H66O15/c1-20-38(49)29(45)15-35(52-20)57-40-22(3)54-36(17-31(40)47)58-39-21(2)53-34(16-30(39)46)56-26-9-11-41(5)25(14-26)7-8-28-27(41)10-12-42(6)37(24-13-33(48)51-19-24)32(55-23(4)44)18-43(28,42)50/h13,20-22,25-32,34-40,45-47,49-50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27+,28-,29+,30+,31+,32+,34+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1	gitoxin 16-beta-acetate	16beta-(acetyloxy)-3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide	C43H66O15	NEBPBFLVSYFRQE-FVNRWCPUSA-N		chebi:47622	chebi:38092		cas	7242-07-1;	;pmid	3772737	3623742	7251233	891591;	;formula	C43H66O15;	;reaxys	1340261
chebi:1395				3,5-dibromo-4-hydroxybenzoic acid		DiBrHBz	3,5-dibromo-4-hydroxybenzoic acid	OC(=O)c1cc(Br)c(O)c(Br)c1	InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)	bromoxynylbenzoic acid	3,5-dibromo-p-salicylic acid	PHWAJJWKNLWZGJ-UHFFFAOYSA-N	acide dibromo-3,5 hydroxy-4-benzoique	295.91286	3,5-Dibrom-4-hydroxy-benzoesaeure	C7H4Br2O3		chebi:37147	chebi:25389		cas	3337-62-0;	;kegg	C03925;	;formula	C7H4Br2O3;	;beilstein	2416147;	;reaxys	2416147;	;pmid	15589368
chebi:136604				cyclohexyl isocyanate		Isocyanic acid, cyclohexyl ester	O=C=NC1CCCCC1	CHI	C7H11NO	InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2	125.16830	KQWGXHWJMSMDJJ-UHFFFAOYSA-N	Cyclohexyl isocyanate	Cyclohexylisocyanate	isocyanatocyclohexane	isocyanato-cyclohexane				beilstein	507983;	;gmelin	50386;	;formula	C7H11NO;	;cas	3173-53-3;	;pmid	6296214	6821040;	;reaxys	507983
chebi:109007				2-(4-chlorophenyl)acetic acid [[amino(2-pyridinyl)methylidene]amino] ester		InChI=1S/C14H12ClN3O2/c15-11-6-4-10(5-7-11)9-13(19)20-18-14(16)12-3-1-2-8-17-12/h1-8H,9H2,(H2,16,18)	C14H12ClN3O2	CBQHRZBYQRVNES-UHFFFAOYSA-N	289.717	C1=CC=NC(=C1)C(=NOC(=O)CC2=CC=C(C=C2)Cl)N				lincs	LSM-20405;	;formula	C14H12ClN3O2
chebi:127649				(1S,2aS,8bS)-N-(2-chlorophenyl)-1-(hydroxymethyl)-2-(pyridin-4-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		OFSCYZFDWSFVNI-ZLNRFVROSA-N	C1[C@@H]2[C@@H]([C@H](N2CC3=CC=NC=C3)CO)C4=CC=CC=C4N1C(=O)NC5=CC=CC=C5Cl	434.919	InChI=1S/C24H23ClN4O2/c25-18-6-2-3-7-19(18)27-24(31)29-14-21-23(17-5-1-4-8-20(17)29)22(15-30)28(21)13-16-9-11-26-12-10-16/h1-12,21-23,30H,13-15H2,(H,27,31)/t21-,22-,23+/m1/s1	C24H23ClN4O2				lincs	LSM-39206;	;formula	C24H23ClN4O2
chebi:70402				1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldecane-1,3-dione		C15H25NO2	InChI=1S/C15H25NO2/c1-3-4-5-6-7-10-14(17)13(2)15(18)16-11-8-9-12-16/h8,11,13H,3-7,9-10,12H2,1-2H3	HMWIYUSLKIYYER-UHFFFAOYSA-N	CCCCCCCC(=O)C(C)C(=O)N1CCC=C1	251.36450		chebi:29347	chebi:17087		pmid	21053938;	;formula	C15H25NO2;	;reaxys	8211286
chebi:73475				acetyl-beta-methylthiocholine		InChI=1S/C8H18NOS/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1	S-acetyl-beta-methylthiocholine	2-(acetylsulfanyl)-N,N,N-trimethylpropan-1-aminium	acetyl-b-methylthiocholine	SHEXQJZFGTZWSV-UHFFFAOYSA-N	C8H18NOS	CC(C[N+](C)(C)C)SC(C)=O	176.30000		chebi:35267		reaxys	1770057;	;formula	C8H18NOS;	;pmid	23597562	5384471
chebi:45056				(2S)-N-tert-butylpiperidine-2-carboxamide		PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE	BZRGONFHSWNSQA-QMMMGPOBSA-N	C10H20N2O	184.27868	InChI=1S/C10H20N2O/c1-10(2,3)12-9(13)8-6-4-5-7-11-8/h8,11H,4-7H2,1-3H3,(H,12,13)/t8-/m0/s1	[H]N(C(=O)[C@@]1([H])N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]	(2S)-N-tert-butylpiperidine-2-carboxamide		chebi:48592		pdbechem	PPL;	;formula	C10H20N2O
chebi:118573				N-[(2S,3S,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		C21H21Cl2N3O4	NAYAIYZQZRPBRZ-ZYSHUDEJSA-N	C1=CC(=CN=C1)C(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	450.316	InChI=1S/C21H21Cl2N3O4/c22-16-5-3-13(8-17(16)23)10-25-20(28)9-15-4-6-18(19(12-27)30-15)26-21(29)14-2-1-7-24-11-14/h1-8,11,15,18-19,27H,9-10,12H2,(H,25,28)(H,26,29)/t15-,18-,19+/m0/s1		chebi:25529		lincs	LSM-30022;	;formula	C21H21Cl2N3O4
chebi:102869				1-(3-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C27H35FN4O6	InChI=1S/C27H35FN4O6/c1-17-13-32(25(33)16-36-4)18(2)15-38-23-10-9-21(12-22(23)26(34)31(3)14-24(17)37-5)30-27(35)29-20-8-6-7-19(28)11-20/h6-12,17-18,24H,13-16H2,1-5H3,(H2,29,30,35)/t17-,18+,24-/m1/s1	ZQFWKBSGTDYKBN-NXMSCROESA-N	530.589	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)COC		chebi:24995		lincs	LSM-14215;	;formula	C27H35FN4O6
chebi:55454				genistein 4',7-disulfate		C15H10O11S2	Oc1cc(OS(O)(=O)=O)cc2occ(-c3ccc(OS(O)(=O)=O)cc3)c(=O)c12	4-[5-hydroxy-4-oxo-7-(sulfooxy)-4H-chromen-3-yl]phenyl hydrogen sulfate	OIWNCXQGSYSVIR-UHFFFAOYSA-N	InChI=1S/C15H10O11S2/c16-12-5-10(26-28(21,22)23)6-13-14(12)15(17)11(7-24-13)8-1-3-9(4-2-8)25-27(18,19)20/h1-7,16H,(H,18,19,20)(H,21,22,23)	430.36300		chebi:37839		formula	C15H10O11S2
chebi:106832				4-chloro-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		XCNKIYRWXFRDDY-QXFFIUSXSA-N	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H](CCCCO1)C)[C@H](C)CO)C	C31H46ClN3O6S	InChI=1S/C31H46ClN3O6S/c1-6-16-34(5)20-30-22(2)19-35(23(3)21-36)31(37)28-18-26(33-42(38,39)27-13-10-25(32)11-14-27)12-15-29(28)41-24(4)9-7-8-17-40-30/h10-15,18,22-24,30,33,36H,6-9,16-17,19-21H2,1-5H3/t22-,23+,24+,30+/m0/s1	624.234		chebi:24995		lincs	LSM-18187;	;formula	C31H46ClN3O6S
chebi:30913		chebi:18797	chebi:6284		L-pipecolic acid		2-Piperidinecarboxylic acid	C6H11NO2	OC(=O)[C@@H]1CCCCN1	Pipecolinic acid	(S)-(-)-pipecolic acid	Pipecolic acid	(S)-piperidine-2-carboxylic acid	L-(-)-pipecolic acid	129.15700	InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1	(S)-pipecolic acid	HXEACLLIILLPRG-YFKPBYRVSA-N	(2S)-piperidine-2-carboxylic acid		chebi:17964		beilstein	81093	4291591;	;kegg	C00408;	;hmdb	HMDB00716;	;gmelin	648299;	;formula	C6H11NO2;	;cas	3105-95-1;	;reaxys	81093;	;pmid	24431009	12743469;	;knapsack	C00000210	C00001387;	;metacyc	L-PIPECOLATE
chebi:96945				1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea		InChI=1S/C28H43N7O4/c1-21-17-34(22(2)19-36)27(37)8-7-15-35-25(16-29-31-35)20-39-26(21)18-32(3)28(38)30-23-9-11-24(12-10-23)33-13-5-4-6-14-33/h9-12,16,21-22,26,36H,4-8,13-15,17-20H2,1-3H3,(H,30,38)/t21-,22-,26-/m1/s1	C28H43N7O4	541.687	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)[C@H](C)CO	WJAIMBKFVIKGAD-XLGIIRLISA-N		chebi:24995		lincs	LSM-8324;	;formula	C28H43N7O4
chebi:124485				1-[(2S,3R,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(4-methoxyphenyl)urea		COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3F	C22H28FN3O6S	InChI=1S/C22H28FN3O6S/c1-31-16-8-6-15(7-9-16)25-22(28)26-19-11-10-17(32-20(19)14-27)12-13-24-33(29,30)21-5-3-2-4-18(21)23/h2-9,17,19-20,24,27H,10-14H2,1H3,(H2,25,26,28)/t17-,19+,20+/m0/s1	481.540	PKTGHWVQYHZFBO-DFQSSKMNSA-N				lincs	LSM-35927;	;formula	C22H28FN3O6S
chebi:47046				1-(2,6-dichlorophenyl)-6-[(2,4-difluorophenyl)sulfanyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydropyrido[3,2-d]pyrimidin-2(1H)-one		C24H18Cl2F2N4OS	519.39429	1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)SULFANYL]-7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4-DIHYDROPYRIDO[3,2-D]PYRIMIDIN-2(1H)-ONE	[H]N1C(=O)N(c2c([H])c(c(Sc3c([H])c([H])c(F)c([H])c3F)nc2C1([H])[H])C1=C([H])C([H])([H])N([H])C([H])([H])C1([H])[H])c1c(Cl)c([H])c([H])c([H])c1Cl	PZUXNWPJBLCJKB-UHFFFAOYSA-N	InChI=1S/C24H18Cl2F2N4OS/c25-16-2-1-3-17(26)22(16)32-20-11-15(13-6-8-29-9-7-13)23(31-19(20)12-30-24(32)33)34-21-5-4-14(27)10-18(21)28/h1-6,10-11,29H,7-9,12H2,(H,30,33)	1-(2,6-dichlorophenyl)-6-[(2,4-difluorophenyl)sulfanyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydropyrido[3,2-d]pyrimidin-2(1H)-one		chebi:23697		pdbechem	094;	;formula	C24H18Cl2F2N4OS
chebi:92579				LSM-2726		CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC	271.398	InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1	C18H25NO	MKXZASYAUGDDCJ-NJAFHUGGSA-N				lincs	LSM-2726;	;formula	C18H25NO
chebi:117212				1-[(1'-acetyl-6-hydroxy-4-spiro[3,4-dihydro-2H-1-benzopyran-2,4'-piperidine]ylidene)amino]-3-(2-fluorophenyl)thiourea		InChI=1S/C22H23FN4O3S/c1-14(28)27-10-8-22(9-11-27)13-19(16-12-15(29)6-7-20(16)30-22)25-26-21(31)24-18-5-3-2-4-17(18)23/h2-7,12,29H,8-11,13H2,1H3,(H2,24,26,31)	442.508	CC(=O)N1CCC2(CC1)CC(=NNC(=S)NC3=CC=CC=C3F)C4=C(O2)C=CC(=C4)O	C22H23FN4O3S	LVDPHUNEBVLPFQ-UHFFFAOYSA-N				lincs	LSM-28661;	;formula	C22H23FN4O3S
chebi:128687				(6R,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		423.549	JRGGKERBHXAIAP-WMTXJRDZSA-N	InChI=1S/C25H33N3O3/c1-2-14-26-25(31)27-15-21-24(22(17-29)28(21)23(30)16-27)20-12-10-19(11-13-20)9-5-8-18-6-3-4-7-18/h10-13,18,21-22,24,29H,2-4,6-8,14-17H2,1H3,(H,26,31)/t21-,22+,24+/m0/s1	CCCNC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4	C25H33N3O3				lincs	LSM-40241;	;formula	C25H33N3O3
chebi:94806				[4-(carbamoylamino)phenyl]arsonic acid		C1=CC(=CC=C1NC(=O)N)[As](=O)(O)O	C7H9AsN2O4	260.079	InChI=1S/C7H9AsN2O4/c9-7(11)10-6-3-1-5(2-4-6)8(12,13)14/h1-4H,(H3,9,10,11)(H2,12,13,14)	WWXBHTZSYYGCSG-UHFFFAOYSA-N				lincs	LSM-5992;	;formula	C7H9AsN2O4
chebi:24117				fuconolactone		fuconolactones		chebi:22302		formula	
chebi:28865		chebi:9408	chebi:45901	chebi:26854	chebi:3672		taurocholic acid		Cholyltaurine	Choloyl-taurine	Taurocholic acid	515.70300	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O	3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid 24-taurine	Taurocholate	2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid	N-choloyltaurine	WBWWGRHZICKQGZ-HZAMXZRMSA-N	C26H45NO7S	cholic acid taurine conjugate	InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1		chebi:37793		wikipedia	Taurocholic_acid;	;lincs	LSM-5866;	;kegg	C05122	C02258;	;formula	C26H45NO7S;	;lipid_maps_instance	LMST05040001;	;cas	81-24-3;	;pdbechem	TCH;	;reaxys	2956951;	;beilstein	2956951;	;hmdb	HMDB00036;	;drugbank	DB04348;	;pmid	11160372	24412572	24551170
chebi:83986				ethylenebis(dithiocarbamic acid)		C4H8N2S4	N,N'-ethanediylbis(dithiocarbamic acid)	ethane-1,2-diyldicarbamodithioic acid	InChI=1S/C4H8N2S4/c7-3(8)5-1-2-6-4(9)10/h1-2H2,(H2,5,7,8)(H2,6,9,10)	SC(=S)NCCNC(S)=S	212.38000	ethylenebisdithiocarbamic acid	AWYFNIZYMPNGAI-UHFFFAOYSA-N	N,N'-(ethylene)bisdithiocarbamic acid		chebi:78787		cas	111-54-6;	;reaxys	1772091;	;formula	C4H8N2S4
chebi:122950				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=C5F	InChI=1S/C29H30FN3O6/c1-37-20-9-6-18(7-10-20)32-29(36)33-19-8-11-25-22(12-19)23-13-21(38-26(16-34)28(23)39-25)14-27(35)31-15-17-4-2-3-5-24(17)30/h2-12,21,23,26,28,34H,13-16H2,1H3,(H,31,35)(H2,32,33,36)/t21-,23+,26+,28-/m1/s1	CTJBWDZBZUSCES-DTZJUZMMSA-N	C29H30FN3O6	535.565				lincs	LSM-34393;	;formula	C29H30FN3O6
chebi:30059				potassium hexacyanoferrate(4-)		OCPOWIWGGAATRP-UHFFFAOYSA-N	tetrapotassium hexacyanoferrate	[K+].[K+].[K+].[K+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N	368.34284	Kaliumhexazyanoferrat(II)	K4[Fe(CN)6]	C6FeK4N6	potassium hexacyanidoferrate(4-)	potassium ferrocyanide	gelbes Blutlaugensalz	tetrapotassium hexacyanidoferrate	potassium hexacyanidoferrate(II)	InChI=1S/6CN.Fe.4K/c6*1-2;;;;;/q;;;;;;-4;4*+1				cas	13943-58-3;	;gmelin	21495;	;formula	C6FeK4N6
chebi:94669				(9R,13S,14R)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one		C[C@]12CC[C@@H]3C(=CCC4=C3C=CC(=C4)O)[C@H]1CCC2=O	268.351	C18H20O2	WKRLQDKEXYKHJB-LESCRADOSA-N	InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18-/m0/s1		chebi:35789		lincs	LSM-5682;	;formula	C18H20O2
chebi:28144		chebi:18948	chebi:557		[alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)]-(1->4)-alpha-D-glucooligosaccharide		1,6-alpha-D-mannosyl-1,6-alpha-D-mannosyloligosaccharide	[alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)]-(1->4)-alpha-D-glucooligosaccharides	1,6-alpha-D-Mannosyl-1,6-alpha-D-mannosyloligosaccharide	C18H31O16(C12H20O10)n				kegg	G10509	C04772;	;formula	C18H31O16(C12H20O10)n
chebi:44919				6,7-dimethoxy-4-[(3R)-3-(2-naphthyloxy)pyrrolidin-1-yl]quinazoline		6,7-dimethoxy-4-[(3R)-3-(naphthalen-2-yloxy)pyrrolidin-1-yl]quinazoline	6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-YL]QUINAZOLINE	C24H23N3O3	401.45784				pdbechem	PFH;	;formula	C24H23N3O3
chebi:71102				N-(2-hydroxyhenicosatetraenoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	1-O-beta-D-glucosyl-N-(2-hydroxyheneicosatetraenoyl)-15-methylhexadecasphing-4-enine	C44H77NO9	N-(2-hydroxyheneicosatetraenoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine	1-O-beta-D-glucosyl-N-(2-hydroxyhenicosatetraenoyl)-15-methylhexadecasphing-4-enine		chebi:70815		formula	C44H77NO9
chebi:62025				6-(6-\{3-[(progesterone-4-yl)thiopropionyl]aminohexanoyl\}amino)hexanoic acid		6-(6-{3-[(pregn-4-ene-3,20-dione-4-yl)thiopropanoyl]aminohexanoyl}amino)hexanoic acid	C36H56N2O6S	6-(6-{3-[(progesterone-4-yl)thiopropanoyl]aminohexanoyl}amino)hexanoic acid	[H][C@@]12CCC3=C(SCCC(=O)NCCCCCC(=O)NCCCCCC(O)=O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O	InChI=1S/C36H56N2O6S/c1-24(39)26-14-15-27-25-12-13-29-34(30(40)17-20-36(29,3)28(25)16-19-35(26,27)2)45-23-18-32(42)38-22-8-4-6-10-31(41)37-21-9-5-7-11-33(43)44/h25-28H,4-23H2,1-3H3,(H,37,41)(H,38,42)(H,43,44)/t25-,26+,27-,28-,35+,36+/m0/s1	6-(6-{3-[(pregn-4-ene-3,20-dione-4-yl)thiopropionyl]aminohexanoyl}amino)hexanoic acid	644.90500	NOHRZHUXQCKVEO-WNAGJTSSSA-N	6-{[6-({3-[(3,20-dioxopregn-4-en-4-yl)sulfanyl]propanoyl}amino)hexanoyl]amino}hexanoic acid		chebi:36885	chebi:47909	chebi:62027	chebi:25384		pmid	11996928;	;formula	C36H56N2O6S;	;reaxys	9246618
chebi:5545				Grevillol		UXOGOSLLGMYCNL-UHFFFAOYSA-N	InChI=1S/C19H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h14-16,20-21H,2-13H2,1H3	C19H32O2	CCCCCCCCCCCCCc1cc(O)cc(O)c1	292.457	Grevillol				cas	5259-01-8;	;kegg	C10800;	;knapsack	C00002653;	;formula	C19H32O2
chebi:73280		chebi:73486		sodium 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate		C18H15N2NaO4	346.31250	InChI=1S/C18H16N2O4.Na/c1-10-15(20-8-4-3-5-14(20)17(10)24-2)16(21)11-6-7-13(19)12(9-11)18(22)23;/h3-9H,19H2,1-2H3,(H,22,23);/q;+1/p-1	sodium 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate	[Na+].COc1c(C)c(C(=O)c2ccc(N)c(c2)C([O-])=O)n2ccccc12	SSR	SSR128129E	JFBMSTWZURKQOC-UHFFFAOYSA-M				pmid	23597563	23597562	22683470;	;formula	C18H15N2NaO4;	;reaxys	11430504
chebi:84172				4-hydroxy-6-(2-oxononadecyl)pyran-2-one		392.57200	CCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1	GBAFNXLIBBSENQ-UHFFFAOYSA-N	4-hydroxy-6-(2-oxononadecyl)-2H-pyran-2-one	InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)18-23-19-22(26)20-24(27)28-23/h19-20,26H,2-18H2,1H3	4-hydroxy-6-(2-oxononadecyl)pyran-2-one	C24H40O4		chebi:75885	chebi:17087		reaxys	21148607;	;formula	C24H40O4
chebi:35170				vanadium(0)		V	vanadium	50.94150	[V]	LEONUFNNVUYDNQ-UHFFFAOYSA-N	InChI=1S/V	Vn	V(0)	vanadium(0)	vanadium dust				cas	7440-62-2;	;formula	V
chebi:109991				2-fluoro-N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		491.555	LKWROLXNVKNHNW-MHPIHPPYSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO	InChI=1S/C28H30FN3O4/c1-18-15-32(19(2)17-33)28(35)23-13-21(20-9-5-4-6-10-20)14-30-26(23)36-25(18)16-31(3)27(34)22-11-7-8-12-24(22)29/h4-14,18-19,25,33H,15-17H2,1-3H3/t18-,19-,25-/m0/s1	C28H30FN3O4				lincs	LSM-21418;	;formula	C28H30FN3O4
chebi:121359				N-(4,5-dithiophen-2-yl-2-thiazolyl)-2-methyl-1-cyclopropanecarboxamide		C16H14N2OS3	InChI=1S/C16H14N2OS3/c1-9-8-10(9)15(19)18-16-17-13(11-4-2-6-20-11)14(22-16)12-5-3-7-21-12/h2-7,9-10H,8H2,1H3,(H,17,18,19)	VYNCMUCZHHZJLJ-UHFFFAOYSA-N	346.494	CC1CC1C(=O)NC2=NC(=C(S2)C3=CC=CS3)C4=CC=CS4				lincs	LSM-32802;	;formula	C16H14N2OS3
chebi:38386				11,13,15-octadecatrienoic acid		ZSXWVPXJLXTOQQ-UHFFFAOYSA-N	octadeca-11,13,15-trienoic acid	11,13,15-octadecatrienoic acid	278.42960	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)	11,13,15-octadecatrienoic acids	C18:3 n-3,5,7	Octadeca-11,13,15-triensaeure	11,13,15-Octadecatriensaeure	C18H30O2	[H]C(CCCCCCCCCC(O)=O)=CC([H])=CC([H])=CCC		chebi:25633		formula	C18H30O2
chebi:101201				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		C24H27FN2O6	QLCUJBUUXYDXPU-QCHQBCSNSA-N	458.480	InChI=1S/C24H27FN2O6/c1-31-13-23(30)27-15-6-7-20-17(8-15)18-9-16(32-21(12-28)24(18)33-20)10-22(29)26-11-14-4-2-3-5-19(14)25/h2-8,16,18,21,24,28H,9-13H2,1H3,(H,26,29)(H,27,30)/t16-,18+,21-,24-/m1/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=C4F				lincs	LSM-12570;	;formula	C24H27FN2O6
chebi:116377				N-[[[(5-methyl-3-phenyl-4-isoxazolyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]-3-thiophen-2-yl-2-propenamide		CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NNC(=S)NC(=O)C=CC3=CC=CS3	C19H16N4O3S2	412.488	MIMKBKGPDPZVSW-UHFFFAOYSA-N	InChI=1S/C19H16N4O3S2/c1-12-16(17(23-26-12)13-6-3-2-4-7-13)18(25)21-22-19(27)20-15(24)10-9-14-8-5-11-28-14/h2-11H,1H3,(H,21,25)(H2,20,22,24,27)				lincs	LSM-27831;	;formula	C19H16N4O3S2
chebi:77203				(11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoate		all-cis-hexacosa-11,14,17,20,23-pentaenoate	C26:5(omega-3)(1-)	(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate	385.60310	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC([O-])=O	(11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoate	InChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-25H2,1H3,(H,27,28)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-	C26H41O2	HIFHGEKXHBBCMU-JLNKQSITSA-M		chebi:76567	chebi:58950	chebi:78051		formula	C26H41O2
chebi:91168				phosphatidylcholine 20:5		PC 20:5	GPCho 20:5	311.226	C10H18NO8PR2	[C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*		chebi:57643		formula	C10H18NO8PR2
chebi:101583				2-[(2S,4aS,12aR)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4F)CC(=O)NC5CC6=CC=CC=C6C5	C31H32FN3O6S	593.668	InChI=1S/C31H32FN3O6S/c1-35-26-12-11-23(17-30(36)33-22-14-19-6-2-3-7-20(19)15-22)41-28(26)18-40-27-13-10-21(16-24(27)31(35)37)34-42(38,39)29-9-5-4-8-25(29)32/h2-10,13,16,22-23,26,28,34H,11-12,14-15,17-18H2,1H3,(H,33,36)/t23-,26-,28-/m0/s1	WCNQFBRPFNRKRV-WSHBGFIESA-N		chebi:35358		lincs	LSM-12946;	;formula	C31H32FN3O6S
chebi:111612				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclohexanecarboxamide		LSKFJJLXCXBANC-IZVMNLJQSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	C31H42N4O6	InChI=1S/C31H42N4O6/c1-20-17-35(21(2)19-36)30(38)25-11-8-12-26(33-29(37)22-9-6-5-7-10-22)28(25)41-27(20)18-34(3)31(39)32-23-13-15-24(40-4)16-14-23/h8,11-16,20-22,27,36H,5-7,9-10,17-19H2,1-4H3,(H,32,39)(H,33,37)/t20-,21-,27-/m0/s1	566.690				lincs	LSM-23026;	;formula	C31H42N4O6
chebi:105656				3-(4-methoxyphenyl)-2-(4-methyl-1-piperazinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-b]pyrimidin-4-one		InChI=1S/C23H28N4O2S/c1-25-12-14-26(15-13-25)23-24-21-20(18-6-4-3-5-7-19(18)30-21)22(28)27(23)16-8-10-17(29-2)11-9-16/h8-11H,3-7,12-15H2,1-2H3	CN1CCN(CC1)C2=NC3=C(C4=C(S3)CCCCC4)C(=O)N2C5=CC=C(C=C5)OC	C23H28N4O2S	NTPAWLKPCLLDPC-UHFFFAOYSA-N	424.561				lincs	LSM-17019;	;formula	C23H28N4O2S
chebi:120535				3-(3-formyl-2,5-dimethyl-1-pyrrolyl)-4-methylbenzoic acid methyl ester		InChI=1S/C16H17NO3/c1-10-5-6-13(16(19)20-4)8-15(10)17-11(2)7-14(9-18)12(17)3/h5-9H,1-4H3	CC1=C(C=C(C=C1)C(=O)OC)N2C(=CC(=C2C)C=O)C	KZXQAAPFOWYLMH-UHFFFAOYSA-N	271.312	C16H17NO3				lincs	LSM-31978;	;formula	C16H17NO3
chebi:104618				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		595.793	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)S(=O)(=O)C	XEPWKRSQLBTXFU-DHMIZTNRSA-N	C30H49N3O7S	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22-,23+,28+/m1/s1		chebi:24995		lincs	LSM-15981;	;formula	C30H49N3O7S
chebi:45571		chebi:45568	chebi:24519		heptanoic acid		n-heptoic acid	enanthylic acid	heptylic acid	C7H14O2	130.18486	Oenanthsaeure	MNWFXJYAOYHMED-UHFFFAOYSA-N	n-heptanoic acid	Heptansaeure	HEPTANOIC ACID	heptanoic acid	oenanthylic acid	heptoic acid	InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)	CCCCCCC(O)=O	n-heptylic acid	CH3-[CH2]5-COOH	enanthic acid	oenanthic acid		chebi:39418	chebi:59554		wikipedia	Heptanoic_acid;	;pdbechem	SHV;	;kegg	C17714;	;formula	C7H14O2	130.18486;	;lipid_maps_instance	LMFA01010007;	;beilstein	1744723;	;metacyc	CPD-7619;	;reaxys	1744723;	;cas	111-14-8;	;hmdb	HMDB00666;	;gmelin	142428;	;drugbank	DB02938;	;pmid	23999410
chebi:39956				N-[3-([4,5'-bipyrimidin]-2-ylamino)-4-methylphenyl]-4-\{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl\}-3-(trifluoromethyl)benzamide		576.61567	N-[3-(4,5'-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL]-4-{[(3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUOROMETHYL)BENZAMIDE	C30H31F3N8O	N-[3-(4,5'-bipyrimidin-2-ylamino)-4-methylphenyl]-4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-3-(trifluoromethyl)benzamide		chebi:22702		pdbechem	406;	;formula	C30H31F3N8O
chebi:110558				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide		C24H33N3O5S	InChI=1S/C24H33N3O5S/c1-16-8-6-7-9-23(16)33(29,30)26-19-10-11-21-20(12-19)24(28)27(4)14-22(31-5)17(2)13-25-18(3)15-32-21/h6-12,17-18,22,25-26H,13-15H2,1-5H3/t17-,18+,22+/m1/s1	475.603	ZDHXOKWVDFHFNO-FGSXEWAUSA-N	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-22003;	;formula	C24H33N3O5S
chebi:129680				2-(dimethylamino)-N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylacetamide		397.534	CC(C)N(C[C@H]1[C@H]([C@@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)CN(C)C	C19H31N3O4S	KFSCSKZDNNPRDI-JENIJYKNSA-N	InChI=1S/C19H31N3O4S/c1-14(2)21(18(24)12-20(3)4)11-16-19(15-9-7-6-8-10-15)17(13-23)22(16)27(5,25)26/h6-10,14,16-17,19,23H,11-13H2,1-5H3/t16-,17-,19+/m0/s1				lincs	LSM-41231;	;formula	C19H31N3O4S
chebi:41609		chebi:41605	chebi:29201		carbonate		CO3(2-)	CO3	BVKZGUZCCUSVTD-UHFFFAOYSA-L	60.00890	InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2	CARBONATE ION	carbonate	trioxidocarbonate(2-)	Karbonat	[O-]C([O-])=O	[CO3](2-)				beilstein	3600898;	;cas	3812-32-6;	;pdbechem	CO3;	;gmelin	1559;	;formula	CO3	60.00890
chebi:42334		chebi:32949	chebi:42332		2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid		InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)	4-(2-Hydroxyethyl)-1-piperazineethane sulfonic acid	JKMHFZQWWAIEOD-UHFFFAOYSA-N	Hepes	OCCN1CCN(CC1)CCS(O)(=O)=O	2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid	C8H18N2O4S	4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID	238.30560		chebi:33551	chebi:46756		cas	7365-45-9;	;pdbechem	EPE;	;formula	238.30560	C8H18N2O4S;	;beilstein	883043;	;pmid	22732654;	;reaxys	883043
chebi:127047				(6R,7S,8R)-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C26H27FN2O3	InChI=1S/C26H27FN2O3/c1-17(2)5-3-6-18-9-11-19(12-10-18)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)20-7-4-8-21(27)13-20/h4,7-13,17,22-23,25,30H,5,14-16H2,1-2H3/t22-,23-,25-/m0/s1	434.504	VMZNVRZPRJWEKA-LSQMVHIFSA-N	CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC(=CC=C4)F				lincs	LSM-38610;	;formula	C26H27FN2O3
chebi:61145				Mo(=O)-bis(molybdopterin guanine dinucleotide)		InChI=1S/2C20H26N10O13P2S2.Mo.O/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;/h2*3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);;/q;;+4;/p-4/t2*4-,5?,6?,9-,10-,17?,18-;;/m11../s1	SPLYCLQDZVSNSU-QLYGWHLRSA-J	bis{5'-O-[{[{[2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosinato(2-)}(oxo)molybdenum	molybdate-bis(molybdopterin guanine dinucleotide)	1589.02000	Nc1nc2NC3OC(COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)C4=C(S[Mo]5(=O)(S4)SC4=C(S5)C5Nc6c(NC5OC4COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)nc(N)[nH]c6=O)C3Nc2c(=O)[nH]1	C40H48MoN20O27P4S4		chebi:37146		formula	C40H48MoN20O27P4S4
chebi:129979				1-[[(2R,3R)-8-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C29H33FN4O6S	InChI=1S/C29H33FN4O6S/c1-19-16-34(20(2)18-35)28(36)25-15-23(32-41(38,39)24-7-5-4-6-8-24)13-14-26(25)40-27(19)17-33(3)29(37)31-22-11-9-21(30)10-12-22/h4-15,19-20,27,32,35H,16-18H2,1-3H3,(H,31,37)/t19-,20-,27+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	584.661	JVHWMDYUDFIPKY-DVHCVUMVSA-N		chebi:35358		lincs	LSM-41530;	;formula	C29H33FN4O6S
chebi:51836				3,3'-biflaviolin		Oc1cc(O)c2C(=O)C(=C(O)C(=O)c2c1)C1=C(O)C(=O)c2cc(O)cc(O)c2C1=O	3,3',6,6',8,8'-hexahydroxy-2,2'-binaphthalene-1,1',4,4'-tetraone	410.28740	NOKUEYSCIIGRDQ-UHFFFAOYSA-N	3,3',6,6',8,8'-hexahydroxy-2,2'-binaphthyl-1,1',4,4'-tetrone	3,3',6,6',8,8'-hexahydroxy-2,2'-binaphthalene-1,1',4,4'-tetrone	C20H10O10	InChI=1S/C20H10O10/c21-5-1-7-11(9(23)3-5)17(27)13(19(29)15(7)25)14-18(28)12-8(16(26)20(14)30)2-6(22)4-10(12)24/h1-4,21-24,29-30H				beilstein	6015968;	;kegg	C18013;	;formula	C20H10O10
chebi:123164				5-nitro-2-thiophenecarboxylic acid [2-oxo-2-[[oxo-[(phenylmethyl)amino]methyl]amino]ethyl] ester		AAORDTZDTMACMK-UHFFFAOYSA-N	InChI=1S/C15H13N3O6S/c19-12(17-15(21)16-8-10-4-2-1-3-5-10)9-24-14(20)11-6-7-13(25-11)18(22)23/h1-7H,8-9H2,(H2,16,17,19,21)	363.347	C15H13N3O6S	C1=CC=C(C=C1)CNC(=O)NC(=O)COC(=O)C2=CC=C(S2)[N+](=O)[O-]				lincs	LSM-34606;	;formula	C15H13N3O6S
chebi:93395				2-(4-morpholinyl)-9-(3-thiophenyl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]-6-purinamine		C22H19F3N8OS	OJYLDJPQAFKURV-UHFFFAOYSA-N	500.501	InChI=1S/C22H19F3N8OS/c23-22(24,25)13-1-2-15-16(9-13)29-17(28-15)10-26-19-18-20(33(12-27-18)14-3-8-35-11-14)31-21(30-19)32-4-6-34-7-5-32/h1-3,8-9,11-12H,4-7,10H2,(H,28,29)(H,26,30,31)	C1COCCN1C2=NC3=C(C(=N2)NCC4=NC5=C(N4)C=C(C=C5)C(F)(F)F)N=CN3C6=CSC=C6		chebi:35666		lincs	LSM-3784;	;formula	C22H19F3N8OS
chebi:129397				(1S)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-N-propyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		InChI=1S/C23H34N4O5S/c1-4-10-24-22(29)27-15-23(8-11-26(12-9-23)33(30,31)5-2)20-17-7-6-16(32-3)13-18(17)25-21(20)19(27)14-28/h6-7,13,19,25,28H,4-5,8-12,14-15H2,1-3H3,(H,24,29)/t19-/m1/s1	478.607	CCCNC(=O)N1CC2(CCN(CC2)S(=O)(=O)CC)C3=C([C@H]1CO)NC4=C3C=CC(=C4)OC	RSITXVLTPUXVES-LJQANCHMSA-N	C23H34N4O5S				lincs	LSM-40948;	;formula	C23H34N4O5S
chebi:67904				Vaby D		FGHWTXMNNRWBCE-PEYIALSASA-N	InChI=1S/C127H186N36O41S6/c1-56(2)38-73-123(201)161-35-20-29-84(161)115(193)154-95(57(3)4)117(195)148-76-50-205-206-51-77-111(189)157-100(62(10)167)122(200)152-80-54-209-207-52-78(151-121(199)99(61(9)166)156-106(184)69(31-32-93(176)177)139-89(172)47-137-104(76)182)108(186)143-70(39-64-22-13-12-14-23-64)102(180)135-45-88(171)134-46-92(175)153-97(59(7)164)119(197)150-79(109(187)145-72(42-87(129)170)107(185)159-101(63(11)168)126(204)163-37-18-27-82(163)113(191)138-49-91(174)141-77)53-208-210-55-81(112(190)158-98(60(8)165)120(198)142-68(26-17-33-132-127(130)131)105(183)144-71(41-86(128)169)103(181)136-48-90(173)140-73)149-118(196)96(58(5)6)155-116(194)85-30-21-36-162(85)124(202)74(40-65-44-133-67-25-16-15-24-66(65)67)147-114(192)83-28-19-34-160(83)125(203)75(43-94(178)179)146-110(80)188/h12-16,22-25,44,56-63,68-85,95-101,133,164-168H,17-21,26-43,45-55H2,1-11H3,(H2,128,169)(H2,129,170)(H,134,171)(H,135,180)(H,136,181)(H,137,182)(H,138,191)(H,139,172)(H,140,173)(H,141,174)(H,142,198)(H,143,186)(H,144,183)(H,145,187)(H,146,188)(H,147,192)(H,148,195)(H,149,196)(H,150,197)(H,151,199)(H,152,200)(H,153,175)(H,154,193)(H,155,194)(H,156,184)(H,157,189)(H,158,190)(H,159,185)(H,176,177)(H,178,179)(H4,130,131,132)/t59-,60-,61-,62-,63-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,95+,96+,97+,98+,99+,100+,101+/m1/s1	C127H186N36O41S6	3065.44200	CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O)[C@@H](C)O		chebi:15841		pmid	21434649;	;formula	C127H186N36O41S6
chebi:34022				(S)-Indenestrol B		C18H18O2	InChI=1S/C18H18O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-10,15,19-20H,3H2,1-2H3/t15-/m0/s1	266.335	CC[C@H]1c2ccc(O)cc2C(C)=C1c1ccc(O)cc1	(S)-Indenestrol B	HJVFIQKBLPQQDY-HNNXBMFYSA-N		chebi:37910		cas	115217-06-6;	;kegg	C14547;	;formula	C18H18O2
chebi:110980				(3S,9R,10R)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C25H43N3O4	PQNWFIFCFFWMJI-XUJKJYMVSA-N	InChI=1S/C25H43N3O4/c1-18-15-28(19(2)17-29)25(30)22-14-21(27(6)7)11-12-23(22)32-20(3)10-8-9-13-31-24(18)16-26(4)5/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19+,20+,24+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C	449.628		chebi:24995		lincs	LSM-22424;	;formula	C25H43N3O4
chebi:100104				(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)F)C(=O)NCCOC	C29H34FN3O4S	InChI=1S/C29H34FN3O4S/c1-29(2,3)38(36)33-18-22-17-24(28(35)31-12-14-37-4)32-27(26(22)25(33)11-13-34)21-9-5-7-19(15-21)20-8-6-10-23(30)16-20/h5-10,15-17,25,34H,11-14,18H2,1-4H3,(H,31,35)/t25-,38-/m1/s1	539.664	RYACMGXBLHGDBX-GWEXNCIJSA-N				lincs	LSM-11483;	;formula	C29H34FN3O4S
chebi:81555				Enterolactone		Oc1cccc(C[C@@H]2COC(=O)[C@H]2Cc2cccc(O)c2)c1	2,3-Bis(3'-hydroxybenzyl)butyrolactone	InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m1/s1	HVDGDHBAMCBBLR-PBHICJAKSA-N	3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one	298.33310	Dihydro-3,4-bis((3-hydroxyphenyl)methyl)-2(3H)-Furanone	C18H18O4	3,4-Bis((3-hydroxyphenyl)methyl)dihydro-2-(3H)-furanone				kegg	C18165;	;hmdb	HMDB06101;	;formula	C18H18O4;	;cas	78473-71-9	76543-15-2;	;pmid	16168401	12270221	12107024	11216511	17976571;	;knapsack	C00000703;	;metacyc	2-CHLORO-TRANS-DIENELACTONE
chebi:114971				2-(3-nitrophenyl)-N-(phenylmethyl)-4-quinazolinamine		InChI=1S/C21H16N4O2/c26-25(27)17-10-6-9-16(13-17)20-23-19-12-5-4-11-18(19)21(24-20)22-14-15-7-2-1-3-8-15/h1-13H,14H2,(H,22,23,24)	C21H16N4O2	BPHLUJMJQBCHJQ-UHFFFAOYSA-N	356.378	C1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC=C32)C4=CC(=CC=C4)[N+](=O)[O-]				lincs	LSM-26433;	;formula	C21H16N4O2
chebi:121333				N-[[3-chloro-2-(1-piperidinyl)anilino]-sulfanylidenemethyl]-2-thiophenecarboxamide		InChI=1S/C17H18ClN3OS2/c18-12-6-4-7-13(15(12)21-9-2-1-3-10-21)19-17(23)20-16(22)14-8-5-11-24-14/h4-8,11H,1-3,9-10H2,(H2,19,20,22,23)	C17H18ClN3OS2	379.930	C1CCN(CC1)C2=C(C=CC=C2Cl)NC(=S)NC(=O)C3=CC=CS3	YFLGDBKFXXZCAR-UHFFFAOYSA-N				lincs	LSM-32776;	;formula	C17H18ClN3OS2
chebi:131517				(1R,2S)-tranylcypromine(1+)		134.199	C9H12N	AELCINSCMGFISI-DTWKUNHWSA-O	(1R,2S)-2-phenylcyclopropan-1-aminium	[C@H]1(C2=CC=CC=C2)[C@H]([NH3+])C1	InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/p+1/t8-,9+/m0/s1		chebi:65296		formula	C9H12N
chebi:4517				Didrovaltratum		C22H32O8	424.486	Didrovaltratum	CC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2[C@@H]1C[C@H](OC(C)=O)[C@]21CO1	Didrovaltrate	InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1	PHHROXLDZHUIGO-PNBTUHDLSA-N				cas	18296-45-2;	;kegg	C09776;	;knapsack	C00003078;	;formula	C22H32O8
chebi:57268				beta-L-fucose 1-phosphate(2-)		242.12050	6-deoxy-beta-L-galactopyranose 1-phosphate	6-deoxy-1-O-phosphonato-beta-L-galactopyranose	C6H11O8P	beta-L-fucose 1-phosphate	PTVXQARCLQPGIR-SXUWKVJYSA-L	C[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O	beta-L-fucopyranose 1-phosphate	InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/p-2/t2-,3+,4+,5-,6+/m0/s1				beilstein	5347486;	;formula	C6H11O8P
chebi:125626				N-[(2R)-2-[4-(1H-indol-4-yl)-1-piperazinyl]propyl]-N-(2-pyridinyl)cyclohexanecarboxamide		445.601	NNSYBEYJVBRLHO-OAQYLSRUSA-N	InChI=1S/C27H35N5O/c1-21(20-32(26-12-5-6-14-29-26)27(33)22-8-3-2-4-9-22)30-16-18-31(19-17-30)25-11-7-10-24-23(25)13-15-28-24/h5-7,10-15,21-22,28H,2-4,8-9,16-20H2,1H3/t21-/m1/s1	C[C@H](CN(C1=CC=CC=N1)C(=O)C2CCCCC2)N3CCN(CC3)C4=CC=CC5=C4C=CN5	C27H35N5O				lincs	LSM-37181;	;formula	C27H35N5O
chebi:121638				1-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydroquinolin-4-one		292.376	KPMWKSNXHKSCLS-UHFFFAOYSA-N	C19H20N2O	C1CCC2=C(C1)C(=O)C=CN2CCC3=CNC4=CC=CC=C43	InChI=1S/C19H20N2O/c22-19-10-12-21(18-8-4-2-6-16(18)19)11-9-14-13-20-17-7-3-1-5-15(14)17/h1,3,5,7,10,12-13,20H,2,4,6,8-9,11H2				lincs	LSM-33081;	;formula	C19H20N2O
chebi:6445				Levorphanol tartrate		C17H23NO.C4H6O6.2H2O	Levo-Dromoran	Levorphanol tartrate				cas	5985-38-6;	;kegg	D00841;	;formula	C17H23NO.C4H6O6.2H2O
chebi:118933				N-[(2S,3R,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-1-phenylmethanesulfonamide		MDKMCQYBVAECJP-RBSFLKMASA-N	C1C[C@H]([C@H](O[C@H]1CCN)CO)NS(=O)(=O)CC2=CC=CC=C2	InChI=1S/C15H24N2O4S/c16-9-8-13-6-7-14(15(10-18)21-13)17-22(19,20)11-12-4-2-1-3-5-12/h1-5,13-15,17-18H,6-11,16H2/t13-,14-,15-/m1/s1	C15H24N2O4S	328.429				lincs	LSM-30382;	;formula	C15H24N2O4S
chebi:86910				N-acetyl histidine		OC(=O)C(NC(=O)C)CC=1NC=NC1	2-acetamido-3-(1H-imidazol-5-yl)propionic acid	KBOJOGQFRVVWBH-UHFFFAOYSA-N	2-acetamido-3-(1H-imidazol-5-yl)propanoic acid	C8H11N3O3	InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)	197.08004121199997		chebi:24599		formula	C8H11N3O3
chebi:91754				LSM-1634		AZAZKLKDEOMJBJ-BOPAMEKVSA-N	C22H33NO3	InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13-,14-,15+,16+,17-,18?,19+,20-,21-,22-/m0/s1	359.503	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4C[C@@H]([C@@H](C5)C(=C)[C@H]6O)O)O)C				lincs	LSM-1634;	;formula	C22H33NO3
chebi:116949				N-[3-(N-ethylanilino)propyl]-2,4-dimethyl-6-oxo-3-pyrancarboxamide		328.406	InChI=1S/C19H24N2O3/c1-4-21(16-9-6-5-7-10-16)12-8-11-20-19(23)18-14(2)13-17(22)24-15(18)3/h5-7,9-10,13H,4,8,11-12H2,1-3H3,(H,20,23)	JQSPHHMGUFYDRZ-UHFFFAOYSA-N	CCN(CCCNC(=O)C1=C(OC(=O)C=C1C)C)C2=CC=CC=C2	C19H24N2O3		chebi:23665		lincs	LSM-28398;	;formula	C19H24N2O3
chebi:89348				PG(18:2(9Z,12Z)/18:1(9Z))		773.030	PG(18:2n6/18:1n9)	1-(9Z,12Z-Octadecadienoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-glycerol)	Phosphatidylglycerol(36:3)	GPG(18:2w6/18:1w9)	1-Linoleoyl-2-oleoyl-sn-glycero-3-phosphoglycerol	KBDCFYFMQOAHAN-WUQMUQDBSA-N	GPG(36:3)	PG(36:3)	GPG(18:2n6/18:1n9)	C42H77O10P	PG(18:2w6/18:1w9)	InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,39-40,43-44H,3-10,12,14-16,21-38H2,1-2H3,(H,47,48)/b13-11-,19-17-,20-18-/t39-,40+/m0/s1	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	PG(18:2/18:1)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid	Phosphatidylglycerol(18:2/18:1)	GPG(18:2/18:1)	Phosphatidylglycerol(18:2w6/18:1w9)	Phosphatidylglycerol(18:2n6/18:1n9)		chebi:17517		hmdb	HMDB10649;	;pmid	20671299;	;formula	C42H77O10P
chebi:124403				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		WZMFZVAQVUXYGZ-CTWZREHQSA-N	InChI=1S/C31H44N4O6/c1-22-18-35(23(2)21-36)31(38)27-17-25(32-30(37)11-12-34-13-15-40-16-14-34)7-10-28(27)41-29(22)20-33(3)19-24-5-8-26(39-4)9-6-24/h5-10,17,22-23,29,36H,11-16,18-21H2,1-4H3,(H,32,37)/t22-,23+,29-/m0/s1	C31H44N4O6	568.705	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO				lincs	LSM-35845;	;formula	C31H44N4O6
chebi:101291				LSM-12657		477.581	InChI=1S/C25H27N5O3S/c31-14-18-20-12-30-19(4-3-17(25(30)33)16-5-7-26-8-6-16)23(29(20)13-21-27-9-10-34-21)22(18)24(32)28-11-15-1-2-15/h3-10,15,18,20,22-23,31H,1-2,11-14H2,(H,28,32)/t18-,20-,22+,23+/m0/s1	C25H27N5O3S	C1CC1CNC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CC=NC=C5)[C@H]2N3CC6=NC=CS6)CO	HSQWCVQVATZDQW-NEKRIBJYSA-N				lincs	LSM-12657;	;formula	C25H27N5O3S
chebi:60607				metalaxyl-M		methyl (R)-N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate	279.33150	methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-D-alaninate	R-metalaxyl	InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m1/s1	ZQEIXNIJLIKNTD-GFCCVEGCSA-N	(R)-N-(2,6-dimethylphenyl)-N-(methoxyacetylamino)propionic acid methyl ester	methyl N-(methoxyacetyl)-N-(2,6-xylyl)-D-alaninate	COCC(=O)N([C@H](C)C(=O)OC)c1c(C)cccc1C	methyl (R)-2-{[(2,6-dimethylphenyl)methoxyacetyl]amino} propionate	mefenoxam	C15H21NO4	(R)-metalaxyl	(-)-metalaxyl		chebi:82790		agr	IND44452872;	;kegg	C18626;	;formula	C15H21NO4;	;pesticides	metalaxyl-m;	;cas	70630-17-0;	;patent	WO2011012493;	;pmid	19809773	21712597	20582630	21174493	21272886	21322247	21315406;	;reaxys	5081553
chebi:28969		chebi:7078	chebi:21456		N,N-dimethyltryptamine		N,N-Dimethyltryptamine	C12H16N2	2-(3-indolyl)ethyldimethylamine	DMT	2-(1H-indol-3-yl)-N,N-dimethylethanamine	N,N-dimethyl-1H-indole-3-ethylamine	3-[2-(dimethylamino)ethyl]indole	DMULVCHRPCFFGV-UHFFFAOYSA-N	CN(C)CCc1c[nH]c2ccccc12	InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3	188.26880	3-(2-dimethylaminoethyl)indole				beilstein	138259;	;cas	61-50-7;	;kegg	C08302;	;knapsack	C00001407;	;formula	C12H16N2
chebi:108944				2-[[oxo-(2,3,4,5,6-pentafluorophenyl)methyl]amino]benzoic acid ethyl ester		InChI=1S/C16H10F5NO3/c1-2-25-16(24)7-5-3-4-6-8(7)22-15(23)9-10(17)12(19)14(21)13(20)11(9)18/h3-6H,2H2,1H3,(H,22,23)	CCOC(=O)C1=CC=CC=C1NC(=O)C2=C(C(=C(C(=C2F)F)F)F)F	C16H10F5NO3	359.248	VKBMFPURSITPQN-UHFFFAOYSA-N		chebi:22702		lincs	LSM-20342;	;formula	C16H10F5NO3
chebi:17389		chebi:988	chebi:19442	chebi:11501		2-monoglyceride		C4H7O4R	2-Monoacylglycerol	2-Acylglycerol	2-Glyceride	OCC(CO)OC([*])=O	a 2-acylglycerol	2-monoglycerides		chebi:17408		kegg	C02112;	;formula	C4H7O4R
chebi:77627				alpha-D-GlcpNAc-(1->2)-6-PEA-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp		N-acetyl-alpha-D-glucosaminyl-(1->2)-6-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptosyl-(1->3)-[beta-D-glucosyl-(1->4)]-L-glycero-alpha-D-manno-heptose	890.72930	InChI=1S/C30H55N2O26P/c1-8(37)32-13-16(41)14(39)10(5-34)51-28(13)56-25-19(44)18(43)23(12(7-36)58-59(48,49)50-3-2-31)54-30(25)55-24-21(46)27(47)53-22(9(38)4-33)26(24)57-29-20(45)17(42)15(40)11(6-35)52-29/h9-30,33-36,38-47H,2-7,31H2,1H3,(H,32,37)(H,48,49)/t9-,10+,11+,12-,13+,14+,15+,16+,17-,18-,19-,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30+/m0/s1	OGISFRMNACXCSZ-OTBIFHHZSA-N	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-(5S)-5-[(1S)-1-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranose	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-6-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranose	alpha-D-GlcNAc-(1->2)-6-PEA-L-alpha-D-Hep-(1->3)-[beta-D-Glc-(1->4)]-L-alpha-D-Hep	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](CO)OP(O)(=O)OCCN	C30H55N2O26P				pmid	14688137;	;formula	C30H55N2O26P
chebi:67970				(-)-6,8-Dihydroxy-5-methoxy-3-methylisocoumarin 6-O-(4-O-methyl-beta-D-glucopyranoside)		CO[C@@H]1[C@@H](CO)O[C@@H](Oc2cc(O)c3c(cc(C)oc3=O)c2OC)[C@H](O)[C@H]1O	InChI=1S/C18H22O10/c1-7-4-8-12(17(23)26-7)9(20)5-10(15(8)24-2)27-18-14(22)13(21)16(25-3)11(6-19)28-18/h4-5,11,13-14,16,18-22H,6H2,1-3H3/t11-,13-,14-,16-,18-/m1/s1	C18H22O10	398.36130	AQZCWLSWPSBFPW-RLFYXJIXSA-N		chebi:38758		pmid	21473608;	;formula	C18H22O10
chebi:74989				Man-1-2-Ins-1-P-Cer B/B' 44:0(1-)		mannose-inositol-P-ceramide B/B' 44:0(1-)	C56H109NO17P	MIPC-B/B' 44:0(1-)	OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O		chebi:74987		formula	C56H109NO17P
chebi:86531				1-(3,4-dimethoxyphenyl)ethanol		RTWOAVKBRMACKZ-UHFFFAOYSA-N	182.21640	C10H14O3	InChI=1S/C10H14O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-7,11H,1-3H3	1-(3,4-dimethoxyphenyl)ethan-1-ol	COc1ccc(cc1OC)C(C)O		chebi:22743	chebi:51681		reaxys	2048958;	;formula	C10H14O3
chebi:98399				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-3-yl]cyclopropanecarboxamide		C17H28N4O3	TWVDNKQJDYICCW-SQWLQELKSA-N	InChI=1S/C17H28N4O3/c1-11(2)15-9-21(20-19-15)8-7-13-5-6-14(16(10-22)24-13)18-17(23)12-3-4-12/h9,11-14,16,22H,3-8,10H2,1-2H3,(H,18,23)/t13-,14+,16+/m0/s1	336.430	CC(C)C1=CN(N=N1)CC[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3CC3				lincs	LSM-9778;	;formula	C17H28N4O3
chebi:84901				20-methylhenicosanoic acid		C22H44O2	340.58360	Isobehenic acid	HJVKLVGLKNGYGQ-UHFFFAOYSA-N	20-methylhenicosanoic acid	InChI=1S/C22H44O2/c1-21(2)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(23)24/h21H,3-20H2,1-2H3,(H,23,24)	CC(C)CCCCCCCCCCCCCCCCCCC(O)=O		chebi:15904	chebi:39417	chebi:62499		patent	DE10150729;	;reaxys	1792882;	;formula	C22H44O2;	;lipid_maps_instance	LMFA01020019
chebi:104437				N-[(4R,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		InChI=1S/C25H37N3O5/c1-16-13-28(18(3)29)17(2)15-33-22-11-10-20(26-24(30)19-8-6-7-9-19)12-21(22)25(31)27(4)14-23(16)32-5/h10-12,16-17,19,23H,6-9,13-15H2,1-5H3,(H,26,30)/t16-,17+,23-/m0/s1	459.579	YOWCQSGRJVNXNF-MFEFFIJZSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	C25H37N3O5		chebi:24995		lincs	LSM-15801;	;formula	C25H37N3O5
chebi:66421				myrciacitrin V		C30H30O13	InChI=1S/C30H30O13/c1-12-23(35)22-19(34)10-20(17-9-16(32)7-8-18(17)33)41-28(22)13(2)27(12)43-30-26(38)25(37)24(36)21(42-30)11-40-29(39)14-3-5-15(31)6-4-14/h3-9,20-21,24-26,30-33,35-38H,10-11H2,1-2H3/t20-,21+,24+,25-,26+,30-/m0/s1	(2S)-6,8-dimethyl-5,7,2',5'-tetrahydroxyflavanone7-O-(6''-O-p-hydroxybenzoyl)-beta-D-glucopyranoside	598.55140	(2S)-2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(4-hydroxybenzoyl)-beta-D-glucopyranoside	Cc1c(O)c2C(=O)C[C@H](Oc2c(C)c1O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)ccc1O	UNSZUCUHDNOPMN-FJPKCJJDSA-N		chebi:72730	chebi:38739	chebi:22798	chebi:79323		pmid	11911215;	;formula	C30H30O13;	;reaxys	9178375
chebi:79726				2,2',3',4,4',5,5'-Heptachloro-3-biphenylol		411.32300	Oc1c(Cl)c(Cl)cc(c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl	InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2,20H	JCUBQOKFGUXHFL-UHFFFAOYSA-N	C12H3Cl7O		chebi:26888	chebi:27096		kegg	C15213;	;formula	C12H3Cl7O
chebi:62442				soyasapogenol A 3-O-beta-glucuronide		soyasapogenol A-3-O-beta-glucuronide	[H][C@@]12CC(C)(C)[C@@H](O)[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C	soyasapogenol A monoglucuronide	CZJIMKNMPZTDKL-KYCUXGCASA-N	soyasapogenol A-3-O-glucuronide	(3beta,21beta,22beta)-21,22,24-trihydroxyolean-12-en-3-yl beta-D-glucopyranosiduronic acid	C36H58O10	650.83970	InChI=1S/C36H58O10/c1-31(2)16-19-18-8-9-21-33(4)12-11-22(45-30-25(40)23(38)24(39)26(46-30)29(43)44)34(5,17-37)20(33)10-13-36(21,7)35(18,6)15-14-32(19,3)28(42)27(31)41/h8,19-28,30,37-42H,9-17H2,1-7H3,(H,43,44)/t19-,20+,21+,22-,23-,24-,25+,26-,27-,28+,30+,32+,33-,34+,35+,36+/m0/s1		chebi:15341		pmid	12172845;	;formula	C36H58O10
chebi:99073				N-[(2R,4aS,12aS)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		InChI=1S/C29H41N3O6/c1-32-24-9-8-22(16-27(33)30-17-19-5-3-2-4-6-19)38-26(24)18-37-25-10-7-21(15-23(25)29(32)35)31-28(34)20-11-13-36-14-12-20/h7,10,15,19-20,22,24,26H,2-6,8-9,11-14,16-18H2,1H3,(H,30,33)(H,31,34)/t22-,24+,26-/m1/s1	JZXYXAGICCVVHG-KTIWRFAQSA-N	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NCC5CCCCC5	C29H41N3O6	527.653				lincs	LSM-10452;	;formula	C29H41N3O6
chebi:90281				11beta,13-dihydrolactucopicrin 15-oxalate		484.453	QJXQSIRIBHYSRP-ZUQDHHQASA-N	O(CC1=CC(=O)C2=C(C)C[C@@H]([C@]3([C@H](C)C(=O)O[C@@]3([C@@]12[H])[H])[H])OC(=O)CC=4C=CC(O)=CC4)C(C(=O)O)=O	{[(3S,3aR,4S,9aS,9bR)-4-{[(4-hydroxyphenyl)acetyl]oxy}-3,6-dimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-9-yl]methoxy}(oxo)acetic acid	InChI=1S/C25H24O10/c1-11-7-17(34-18(28)8-13-3-5-15(26)6-4-13)20-12(2)24(31)35-22(20)21-14(9-16(27)19(11)21)10-33-25(32)23(29)30/h3-6,9,12,17,20-22,26H,7-8,10H2,1-2H3,(H,29,30)/t12-,17-,20+,21-,22-/m0/s1	15-oxalyl-11beta,13-dihydrolactucopicrin	C25H24O10	11,13-dihydrolactucopicrin 15-oxalate		chebi:37667	chebi:36130	chebi:51689	chebi:35871		formula	C25H24O10
chebi:90068				DG(22:0/14:0/0:0)		GPTYHEUZPNNEAA-QNGWXLTQSA-N	Diacylglycerol	Diglyceride	1-Behenoyl-2-myristoyl-sn-glycerol	(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl docosanoate	625.019	DG(22:0/14:0)	Diacylglycerol(22:0/14:0)	DAG(22:0/14:0)	C39H76O5	DAG(36:0)	Diacylglycerol(36:0)	InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m0/s1	C([C@@](COC(CCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O	DG(36:0)		chebi:18035		hmdb	HMDB07588;	;pmid	20671299;	;formula	C39H76O5
chebi:105897				N-(2,6-dimethoxy-4-pyrimidinyl)-4-[(3-methyl-5-oxo-1-phenyl-4-pyrazolylidene)methylamino]benzenesulfonamide		NAHJZQGZSSMJKJ-UHFFFAOYSA-N	InChI=1S/C23H22N6O5S/c1-15-19(22(30)29(27-15)17-7-5-4-6-8-17)14-24-16-9-11-18(12-10-16)35(31,32)28-20-13-21(33-2)26-23(25-20)34-3/h4-14,24H,1-3H3,(H,25,26,28)	C23H22N6O5S	CC1=NN(C(=O)C1=CNC2=CC=C(C=C2)S(=O)(=O)NC3=CC(=NC(=N3)OC)OC)C4=CC=CC=C4	494.525		chebi:35358		lincs	LSM-17258;	;formula	C23H22N6O5S
chebi:79193				5-acetamidopentanoate		InChI=1S/C7H13NO3/c1-6(9)8-5-3-2-4-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)/p-1	5-acetamidopentanoate	CC(=O)NCCCCC([O-])=O	158.17560	C7H12NO3	5-(acetylamino)pentanoate	TZZSWAXSIGWXOS-UHFFFAOYSA-M	5-acetamidovalerate		chebi:35179		metacyc	5-ACETAMIDOVALERATE;	;formula	C7H12NO3
chebi:31466				dequalinium chloride		dequalinium dichloride	[Cl-].[Cl-].Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc12	1,1'-decane-1,10-diylbis(4-amino-2-methylquinolinium) dichloride	LTNZEXKYNRNOGT-UHFFFAOYSA-N	cloruro de decalinio	C30H40N4.2Cl	527.57100	1,1'-Decamethylenebis(4-aminoquinaldinium chloride)	1,1'-(1,10-Decanediyl)bis(4-amino-2-methylquinolinium) dichloride	chlorure de dequalinium	dequalinii chloridum	InChI=1S/C30H38N4.2ClH/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;;/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;2*1H	Decamethylenebis(4-aminoquinaldinium chloride)	C30H40Cl2N4	dequalinium chloride				wikipedia	Dequalinium;	;kegg	D01575;	;formula	C30H40Cl2N4	C30H40N4.2Cl;	;cas	522-51-0;	;patent	US2011015673;	;pmid	18968413	24579850	22113995	22429611	856702	1818603	12404886	4836956	1156545	13623606	8929243	21584623	3778199	2515858	9272987	22205034;	;reaxys	5900124
chebi:102308				2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		C23H27N3O4	409.479	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3	GWEQQAXOIQTOQH-OTNPHJDUSA-N	InChI=1S/C23H27N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-12,16,19-21,27H,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19-,20-,21+/m1/s1				lincs	LSM-13661;	;formula	C23H27N3O4
chebi:26836				sulfuric acid		QAOWNCQODCNURD-UHFFFAOYSA-N	H2O4S	sulfuric acid	dihydrogen tetraoxosulfate	[H]OS(=O)(=O)O[H]	tetraoxosulfuric acid	Acidum sulfuricum	[SO2(OH)2]	hydrogen tetraoxosulfate(2-)	Schwefelsaeureloesungen	hydrogen tetraoxosulfate(VI)	Sulfuric acid	dihydroxidodioxidosulfur	Acide sulfurique	H2SO4	sulphuric acid	[S(OH)2O2]	98.07948	InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)	Acido sulfurico				wikipedia	Sulfuric_acid;	;kegg	D05963	C00059;	;gmelin	2122;	;formula	H2O4S;	;cas	7664-93-9;	;reaxys	2037554;	;pmid	22364556	22435616	22267186	22204399	13568755	22296037	19397353	22047659	22136045	16122922;	;knapsack	C00007530;	;molbase	4
chebi:78081				dotriacontatetraenoate		[O-]C([*])=O	Dotriacontatetraenoate	C32H55O2	471.7779		chebi:76567	chebi:58950		formula	C32H55O2
chebi:105064				N-(1,3-benzodioxol-5-yl)-N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-2-pyrazinecarboxamide		C26H25ClN4O4	SYWSGOPRJUTCDO-UHFFFAOYSA-N	C1CCC(CC1)NC(=O)C(C2=CC=C(C=C2)Cl)N(C3=CC4=C(C=C3)OCO4)C(=O)C5=NC=CN=C5	492.955	InChI=1S/C26H25ClN4O4/c27-18-8-6-17(7-9-18)24(25(32)30-19-4-2-1-3-5-19)31(26(33)21-15-28-12-13-29-21)20-10-11-22-23(14-20)35-16-34-22/h6-15,19,24H,1-5,16H2,(H,30,32)				lincs	LSM-16427;	;formula	C26H25ClN4O4
chebi:124138				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		594.701	NYKHOXZKFLRULB-JQASONJCSA-N	InChI=1S/C35H38N4O5/c1-24-20-39(25(2)23-40)35(42)31-19-28(37-34(41)27-15-17-36-18-16-27)11-14-32(31)44-33(24)22-38(3)21-26-9-12-30(13-10-26)43-29-7-5-4-6-8-29/h4-19,24-25,33,40H,20-23H2,1-3H3,(H,37,41)/t24-,25+,33+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	C35H38N4O5		chebi:35618		lincs	LSM-35580;	;formula	C35H38N4O5
chebi:109990				N-[[(2R,3R)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	InChI=1S/C21H31N3O5S/c1-14-11-24(15(2)13-25)21(26)18-9-17(16-7-5-6-8-16)10-22-20(18)29-19(14)12-23(3)30(4,27)28/h7,9-10,14-15,19,25H,5-6,8,11-13H2,1-4H3/t14-,15-,19+/m1/s1	437.555	YKXPYIASKYVMCP-CLCXKQKWSA-N	C21H31N3O5S		chebi:35618		lincs	LSM-21417;	;formula	C21H31N3O5S
chebi:83138				1-methyl-N-[2-(4-methylpentan-2-yl)-3-thienyl]-3-(trifluoromethyl)pyrazole-4-carboxamide		1-methyl-N-[2-(4-methylpentan-2-yl)-3-thienyl]-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide	PFFIDZXUXFLSSR-UHFFFAOYSA-N	CC(C)CC(C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F	359.41000	InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23)	C16H20F3N3OS				formula	C16H20F3N3OS
chebi:93293				3-[1-[2-(1,3-benzodioxol-5-yl)-1-oxoethyl]-4-piperidinyl]-5-phenyl-1,3,4-oxadiazol-2-one		407.420	C22H21N3O5	InChI=1S/C22H21N3O5/c26-20(13-15-6-7-18-19(12-15)29-14-28-18)24-10-8-17(9-11-24)25-22(27)30-21(23-25)16-4-2-1-3-5-16/h1-7,12,17H,8-11,13-14H2	C1CN(CCC1N2C(=O)OC(=N2)C3=CC=CC=C3)C(=O)CC4=CC5=C(C=C4)OCO5	YISNSDXPXOUONZ-UHFFFAOYSA-N				lincs	LSM-3645;	;formula	C22H21N3O5
chebi:16237		chebi:11976	chebi:20342	chebi:11975		4-chlorophenylacetate		CDPKJZJVTHSESZ-UHFFFAOYSA-M	InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/p-1	[O-]C(=O)Cc1ccc(Cl)cc1	(4-chlorophenyl)acetate	4-chlorophenylacetate	C8H6ClO2	169.58474		chebi:35757		um-bbd_compid	c0385;	;kegg	C03077;	;formula	C8H6ClO2;	;beilstein	3665314;	;reaxys	3665314;	;metacyc	CPD-1786
chebi:127505				1-[[(3R,9S,10R)-16-(benzenesulfonamido)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C35H45FN4O7S	684.820	NWAOHTRJRZZISF-WTRZPYMOSA-N	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-48(44,45)30-11-6-5-7-12-30)17-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)35(43)37-28-15-13-27(36)14-16-28/h5-7,11-18,20,24-26,33,38,41H,8-10,19,21-23H2,1-4H3,(H,37,43)/t24-,25+,26-,33-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F		chebi:24995		lincs	LSM-39063;	;formula	C35H45FN4O7S
chebi:129420				(2S)-2-[(4R,5S)-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		488.617	CCCN(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC3=CC=CC=C3F)[C@@H](C)CO)C	BFODBWPLXWNRJX-OHUGHZGNSA-N	InChI=1S/C26H33FN2O4S/c1-5-14-28(4)17-25-19(2)16-29(20(3)18-30)34(31,32)26-13-11-21(15-24(26)33-25)10-12-22-8-6-7-9-23(22)27/h6-9,11,13,15,19-20,25,30H,5,14,16-18H2,1-4H3/t19-,20+,25-/m1/s1	C26H33FN2O4S				lincs	LSM-40971;	;formula	C26H33FN2O4S
chebi:9945				Ventinone A		Ventinone A	1,4,5-Trihydroxy-7-methoxy-2,3-dimethylanthraquinone	COc1cc(O)c2C(=O)c3c(O)c(C)c(C)c(O)c3C(=O)c2c1	LYCLASMOMOWSCE-UHFFFAOYSA-N	314.290	InChI=1S/C17H14O6/c1-6-7(2)15(20)13-12(14(6)19)16(21)9-4-8(23-3)5-10(18)11(9)17(13)22/h4-5,18-20H,1-3H3	C17H14O6		chebi:22580		cas	73726-67-7;	;kegg	C10407;	;knapsack	C00002867;	;formula	C17H14O6
chebi:51306				anthracene-9,10-diol diacetate		anthrahydroquinone diacetate	C18H14O4	9,10-anthradiol, diacetate	RURGWVZQAKAYDM-UHFFFAOYSA-N	InChI=1S/C18H14O4/c1-11(19)21-17-13-7-3-5-9-15(13)18(22-12(2)20)16-10-6-4-8-14(16)17/h3-10H,1-2H3	9,10-anthracenediol, diacetate	294.30136	CC(=O)Oc1c2ccccc2c(OC(C)=O)c2ccccc12	9,10-diacetoxyanthracene	anthracene-9,10-diyl diacetate				beilstein	2335936;	;cas	604-66-0;	;formula	C18H14O4
chebi:107231				N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-(3-methylphenoxy)propanamide		C20H24N2O3	VCGOOIJTDSWFGV-UHFFFAOYSA-N	InChI=1S/C20H24N2O3/c1-14-6-4-8-17(12-14)25-11-10-19(23)21-13-20(24)22-18-9-5-7-15(2)16(18)3/h4-9,12H,10-11,13H2,1-3H3,(H,21,23)(H,22,24)	340.417	CC1=CC(=CC=C1)OCCC(=O)NCC(=O)NC2=CC=CC(=C2C)C		chebi:51569		lincs	LSM-18585;	;formula	C20H24N2O3
chebi:109632				5-[3-[[[[3-(dimethylamino)phenyl]-oxomethyl]hydrazinylidene]methyl]-2,5-dimethyl-1-pyrrolyl]benzene-1,3-dicarboxylic acid		C24H24N4O5	IGIJYSJRSGLAGQ-UHFFFAOYSA-N	448.472	InChI=1S/C24H24N4O5/c1-14-8-19(13-25-26-22(29)16-6-5-7-20(10-16)27(3)4)15(2)28(14)21-11-17(23(30)31)9-18(12-21)24(32)33/h5-13H,1-4H3,(H,26,29)(H,30,31)(H,32,33)	CC1=CC(=C(N1C2=CC(=CC(=C2)C(=O)O)C(=O)O)C)C=NNC(=O)C3=CC(=CC=C3)N(C)C		chebi:19643		lincs	LSM-21060;	;formula	C24H24N4O5
chebi:60878				3-geranyl-4-hydroxybenzoate(1-)		InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/p-1/b13-7+	273.34680	CC(C)=CCC\\C(C)=C\\Cc1cc(ccc1O)C([O-])=O	HKIMBCGCVPYUTJ-NTUHNPAUSA-M	3-geranyl-4-hydroxybenzoate anion	3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxybenzoate	3-geranyl-4-hydroxybenzoate	C17H21O3		chebi:24675		metacyc	CPD-9318;	;formula	C17H21O3;	;pmid	19392660
chebi:112498				3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@@H](C)CO	C25H36N6O6	NYFKVVDOCVTYTM-IEGUWTFLSA-N	InChI=1S/C25H36N6O6/c1-17-13-30(18(2)15-32)24(33)5-4-8-31-20(12-26-28-31)16-37-23(17)14-29(3)25(34)27-19-6-7-21-22(11-19)36-10-9-35-21/h6-7,11-12,17-18,23,32H,4-5,8-10,13-16H2,1-3H3,(H,27,34)/t17-,18+,23-/m1/s1	516.591		chebi:24995		lincs	LSM-23910;	;formula	C25H36N6O6
chebi:84547				menaquinol-11		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1c(C)c(O)c2ccccc2c1O	C66H98O2	923.48310	2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]naphthalene-1,4-diol	ZXHQKRGMWKZWGN-RYZSZPJESA-N	menaquinol-11	MKH2-11	InChI=1S/C66H98O2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)48-49-62-61(13)65(67)63-46-14-15-47-64(63)66(62)68/h14-15,26,28,30,32,34,36,38,40,42,44,46-48,67-68H,16-25,27,29,31,33,35,37,39,41,43,45,49H2,1-13H3/b51-28+,52-30+,53-32+,54-34+,55-36+,56-38+,57-40+,58-42+,59-44+,60-48+		chebi:18151		metacyc	CPD-12128;	;formula	C66H98O2
chebi:60446				Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0)		M(IP)2C-D (C24)	1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-beta-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyoctadecyl hydrogen phosphate]	CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC	C60H117NO27P2	InChI=1S/C60H117NO27P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(63)43(65)59(78)61-38(42(64)39(62)34-32-30-28-26-24-16-14-12-10-8-6-4-2)36-83-89(79,80)88-58-54(76)50(72)49(71)53(75)57(58)86-60-55(77)45(67)44(66)41(85-60)37-84-90(81,82)87-56-51(73)47(69)46(68)48(70)52(56)74/h38-58,60,62-77H,3-37H2,1-2H3,(H,61,78)(H,79,80)(H,81,82)/t38-,39?,40?,41+,42-,43?,44+,45-,46-,47-,48+,49+,50+,51+,52+,53-,54+,55-,56-,57+,58+,60-/m0/s1	1346.50900	(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-beta-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate	inositol phosphomannosylinositol phosphoceramide D (18:0/24:0)	WIOUEBUIPRZJNK-FVMRZCOXSA-N	M(IP)2C-4 (C24)	inositol phosphomannosylinositol phosphoceramide D (C24)		chebi:65006		pmid	12923229	18296751;	;formula	C60H117NO27P2
chebi:75063		chebi:75171		1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine		1-acyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoylphosphatidylcholine	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C	1-acyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphocholine	1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine	1-acyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphocholine	1-acyl-2-arachidonoyl-sn-phosphatidylcholine	C29H49NO8PR	1-acyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoylphosphatidylcholine		chebi:57643		formula	C29H49NO8PR
chebi:119568				4-[(4R,5R)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		PEEJAUXHJGOSQX-CJYOKPGZSA-N	537.648	InChI=1S/C29H32FN3O4S/c1-20-16-33(21(2)19-34)38(35,36)29-12-11-25(24-9-7-22(15-31)8-10-24)14-27(29)37-28(20)18-32(3)17-23-5-4-6-26(30)13-23/h4-14,20-21,28,34H,16-19H2,1-3H3/t20-,21-,28+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC(=CC=C4)F)[C@H](C)CO	C29H32FN3O4S				lincs	LSM-31015;	;formula	C29H32FN3O4S
chebi:60489		chebi:77664		magnesium 13(1)-hydroxyprotoporphyrin 13-monomethyl ester(1-)		613.96600	C35H33MgN4O5	InChI=1S/C35H35N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15,32,40H,1-2,10-11,16H2,3-7H3,(H2-,36,37,38,39,41,42);/q-1;+2/p-2/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;	613.96530	COC(=O)CC(O)c1c(C)c2C=C3C(C=C)=C(C)C4=[N+]3[Mg--]35n2c1C=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C4)n32)=[N+]51	MVCDIAGKFJFPBB-JXBSUKTBSA-L	magnesium 13(1)-hydroxyprotoporphyrinate 13-monomethyl ester	Mg-13(1)-hydroxyprotoporphyrin 13-monomethyl ester		chebi:35757		formula	613.96600	C35H33MgN4O5
chebi:105698				2-(anilinomethylidene)-5-phenylcyclohexane-1,3-dione		291.344	C19H17NO2	InChI=1S/C19H17NO2/c21-18-11-15(14-7-3-1-4-8-14)12-19(22)17(18)13-20-16-9-5-2-6-10-16/h1-10,13,15,20H,11-12H2/b17-13-	C1C(CC(=O)/C(=C\\NC2=CC=CC=C2)/C1=O)C3=CC=CC=C3	JFLLJQLFNVEAIH-LGMDPLHJSA-N				lincs	LSM-17060;	;formula	C19H17NO2
chebi:17993		chebi:1425	chebi:11721	chebi:19926		3-(3,4-dihydroxypyridinium-1-yl)-L-alanine		N[C@@H](C[n+]1ccc(O)c(O)c1)C(O)=O	3-(3,4-dihydroxypyridin-1-yl)-L-alanine	PWDJFVLCTVHYOX-YFKPBYRVSA-O	199.18402	C8H11N2O4	3-(3,4-dihydroxypyridinium-1-yl)-L-alanine	InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5H,3,9H2,(H2,12,13,14)/p+1/t5-/m0/s1	3-(3,4-Dihydroxypyridin-1-yl)-L-alanine				kegg	C04446;	;formula	C8H11N2O4
chebi:103101				(2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-2-azetidinecarbonitrile		387.475	C24H25N3O2	InChI=1S/C24H25N3O2/c25-15-21-24(20-8-6-19(7-9-20)18-4-2-1-3-5-18)22(16-28)27(21)23(29)14-17-10-12-26-13-11-17/h4,6-13,21-22,24,28H,1-3,5,14,16H2/t21-,22+,24-/m0/s1	C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)CC4=CC=NC=C4)CO	GMLMGXOKFZUTJK-ZDXQCDESSA-N				lincs	LSM-14446;	;formula	C24H25N3O2
chebi:77904				norsolorinic acid anthrone(1-)		CIFXLTLZYCPTJK-UHFFFAOYSA-M	CCCCCC(=O)c1c(O)cc2Cc3cc([O-])cc(O)c3C(=O)c2c1O	C20H19O6	InChI=1S/C20H20O6/c1-2-3-4-5-13(22)18-14(23)8-11-6-10-7-12(21)9-15(24)16(10)19(25)17(11)20(18)26/h7-9,21,23-24,26H,2-6H2,1H3/p-1	noranthrone	6-hexanoyl-4,5,7-trihydroxy-10-oxo-9,10-dihydroanthracen-2-olate	355.36180				formula	C20H19O6
chebi:17869		chebi:2191		6-hydroxyhexanoic acid		6-Hydroxyhexanoate	6-Hydroxyhexanoic acid	6-hydroxy caproic acid	epsilon-hydroxycaproic acid	5-carboxypentanol	132.15768	InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)	epsilon-hydroxyhexanoic acid	C6H12O3	5-hydroxypentanecarboxylic acid	6-hydroxycaproic acid	6-hydroxyhexanoic acid	IWHLYPDWHHPVAA-UHFFFAOYSA-N	OCCCCCC(O)=O		chebi:59202	chebi:59554	chebi:10615	chebi:35971		beilstein	1236785;	;kegg	C06103;	;hmdb	HMDB12843;	;formula	C6H12O3;	;lipid_maps_instance	LMFA01050015;	;cas	1191-25-9;	;pmid	6630146	14698179;	;reaxys	1236785
chebi:70293				Remisporin A		C15H14O6	COC(=O)[C@@]1(O)CCc2oc3cc(C)cc(O)c3c(=O)c12	InChI=1S/C15H14O6/c1-7-5-8(16)11-10(6-7)21-9-3-4-15(19,14(18)20-2)12(9)13(11)17/h5-6,16,19H,3-4H2,1-2H3/t15-/m1/s1	LQTGSABXTUUVSB-OAHLLOKOSA-N	290.26810				pmid	21082806;	;formula	C15H14O6
chebi:2636				amifostine		amifostine	amifostina	214.22404	JKOQGQFVAUAYPM-UHFFFAOYSA-N	NCCCNCCSP(O)(O)=O	S-{2-[(3-aminopropyl)amino]ethyl} dihydrogen thiophosphate	Amifostine	amifostinum	C5H15N2O3PS	InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)	Ethyol				wikipedia	Amifostine;	;cas	20537-88-6;	;lincs	LSM-4721;	;kegg	C06819;	;hmdb	HMDB15274;	;formula	C5H15N2O3PS;	;drugbank	DB01143;	;beilstein	2088122;	;patent	US3892824;	;pmid	10553165	22878481	12751907	16465691	11013273	17602063	22440042	22496587	22643562	21646919	22456378	11984063	23040218	10942928	23052919	15875769	23401928	22989457	8683243	12433814	18549666	12499421	15380592	18072151	12561384	23092832	8612469	14980067	22844290	11201306	22402174	12005544	15698860	21347716	22885239	20334641	22267539	19712749;	;reaxys	2088122
chebi:23704				diepoxybutane		InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2	Butadiendioxyd	butane diepoxide	1,2:3,4-dianhydrothreitol	bioxirane	C4H6O2	1,1'-bi[ethylene oxide]	1,2:3,4-butadiene diepoxide	ZFIVKAOQEXOYFY-UHFFFAOYSA-N	C1OC1C1CO1	butadiene dioxide	1,2:3,4-diepoxybutane	butadiene diepoxide	1,3-butadiene diepoxide	dioxybutadiene	86.08924	DEB	2,2'-bioxirane		chebi:32955		beilstein	79831;	;cas	1464-53-5;	;formula	C4H6O2
chebi:15397		chebi:18479	chebi:85	chebi:10774		(S)-camphor		DSSYKIVIOFKYAU-OIBJUYFYSA-N	152.23344	(-)-Camphor	(1S)-(-)-camphor	C10H16O	l-camphor	(-)-bornan-2-one	(-)-camphor	CC1(C)[C@H]2CC[C@]1(C)C(=O)C2	InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1	(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one		chebi:36773		cas	464-48-2;	;kegg	C00809;	;formula	C10H16O;	;gmelin	874917;	;beilstein	4291747	1907612;	;reaxys	1907612
chebi:126434				4-[(3aR,4S,9bR)-4-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile		473.589	InChI=1S/C27H27N3O3S/c1-18-3-10-22(11-4-18)34(32,33)30-14-13-23-26(17-31)29(2)25-12-9-21(15-24(25)27(23)30)20-7-5-19(16-28)6-8-20/h3-12,15,23,26-27,31H,13-14,17H2,1-2H3/t23-,26-,27-/m1/s1	OCTPJBYCZHYWPY-XSBVVTFOSA-N	CC1=CC=C(C=C1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CC=C(C=C5)C#N)N([C@@H]3CO)C	C27H27N3O3S				lincs	LSM-37998;	;formula	C27H27N3O3S
chebi:90976				20-hydroxylipoxin A4		368.465	C(/C=C\\C=C\\[C@H](CCCCCO)O)=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)O	((5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate)-5,6,15,20-tetrahydroxyicosa-7,9,11,13-tetraenoic acid	JGHYLPPTOXKEKH-HYQAYTNRSA-N	C20H32O6	InChI=1S/C20H32O6/c21-16-9-5-7-12-17(22)11-6-3-1-2-4-8-13-18(23)19(24)14-10-15-20(25)26/h1-4,6,8,11,13,17-19,21-24H,5,7,9-10,12,14-16H2,(H,25,26)/b3-1-,4-2+,11-6+,13-8+/t17-,18-,19+/m1/s1		chebi:15904	chebi:6497	chebi:10615	chebi:26208		pmid	15364545	9675028;	;formula	C20H32O6;	;reaxys	24406268
chebi:80595				1-Hydroxyhexane-1,2,6-tricarboxylate		InChI=1S/C9H14O7/c10-6(11)4-2-1-3-5(8(13)14)7(12)9(15)16/h5,7,12H,1-4H2,(H,10,11)(H,13,14)(H,15,16)/t5-,7+/m0/s1	234.20330	O[C@H]([C@H](CCCCC(O)=O)C(O)=O)C(O)=O	C9H14O7	NLOCBSDWTSPKMJ-CAHLUQPWSA-N				kegg	C16600;	;formula	C9H14O7
chebi:72055				phosphatidylserine 32:5(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS(32:5)	PS 32:5	C38H63NO10P	phosphatidylserine(32:5)	724.8813		chebi:57262		formula	C38H63NO10P
chebi:103338				N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C30H45N3O7S	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C	InChI=1S/C30H45N3O7S/c1-21-18-33(22(2)20-34)30(35)27-17-24(31-41(36,37)26-13-11-25(38-6)12-14-26)10-15-28(27)40-23(3)9-7-8-16-39-29(21)19-32(4)5/h10-15,17,21-23,29,31,34H,7-9,16,18-20H2,1-6H3/t21-,22-,23+,29-/m1/s1	IVNRRFOIDKKMKL-LDIMMVFUSA-N	591.761		chebi:24995		lincs	LSM-14682;	;formula	C30H45N3O7S
chebi:123946				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C34H43N5O6/c1-23-20-39(24(2)22-40)33(42)28-19-26(35-32(41)13-14-38-15-17-44-18-16-38)11-12-30(28)45-31(23)21-37(3)34(43)36-29-10-6-8-25-7-4-5-9-27(25)29/h4-12,19,23-24,31,40H,13-18,20-22H2,1-3H3,(H,35,41)(H,36,43)/t23-,24+,31-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO	C34H43N5O6	617.736	NJKSMJYTSLFNSQ-ULPIOCOXSA-N				lincs	LSM-35388;	;formula	C34H43N5O6
chebi:60792				methohexital(1-)		CCC#CC(C)C1(CC=C)C(=O)N=C([O-])N(C)C1=O	NZXKDOXHBHYTKP-UHFFFAOYSA-M	5-(hex-3-yn-2-yl)-1-methyl-4,6-dioxo-5-(prop-2-en-1-yl)-1,4,5,6-tetrahydropyrimidin-2-olate	261.29640	C14H17N2O3	methohexital anion	InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)/p-1				formula	C14H17N2O3
chebi:86926				S a S b S		CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC3=C(C=C(C)C=C3OC)OC)OC	InChI=1S/C33H40O12/c1-18-11-23(36-5)32(24(12-18)37-6)44-29(17-42-20(3)34)30(45-33-25(38-7)13-19(2)14-26(33)39-8)22-15-27(40-9)31(43-21(4)35)28(16-22)41-10/h11-16,29-30H,17H2,1-10H3	KMOGPROVDFTQAW-UHFFFAOYSA-N	C33H40O12	628.2519767199999		chebi:36054		formula	C33H40O12
chebi:39971		chebi:39962	chebi:30383		triethylphosphine		triethylphosphorus	RXJKFRMDXUJTEX-UHFFFAOYSA-N	triethylphosphane	triethylphosphine	InChI=1S/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3	CCP(CC)CC	C6H15P	triethyl phosphine	PEt3	118.15710	TRIETHYLPHOSPHANE				cas	554-70-1;	;pdbechem	3EP;	;gmelin	2485;	;formula	C6H15P	118.15710
chebi:58556				(S)-2-amino-6-oxopimelate		(2S)-2-ammonio-6-oxoheptanedioate	L-2-amino-6-oxopimelate	188.15800	InChI=1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/p-1/t4-/m0/s1	C7H10NO5	[NH3+][C@@H](CCCC(=O)C([O-])=O)C([O-])=O	UKCSFKLWNHUBDY-BYPYZUCNSA-M		chebi:35179		formula	C7H10NO5
chebi:131253				4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(1-oxo-2-phenylethyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	573.681	VWLXYKZHRWDJAR-IQLGONJTSA-N	InChI=1S/C33H39N3O6/c1-22-18-36(23(2)21-37)32(39)17-27-16-28(34-31(38)15-24-7-5-4-6-8-24)13-14-29(27)42-30(22)20-35(3)19-25-9-11-26(12-10-25)33(40)41/h4-14,16,22-23,30,37H,15,17-21H2,1-3H3,(H,34,38)(H,40,41)/t22-,23-,30-/m1/s1	C33H39N3O6		chebi:22160		lincs	LSM-20032;	;formula	C33H39N3O6
chebi:131073				2-[(3R,6aR,8S,10aR)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyridin-4-ylethyl)acetamide		InChI=1S/C25H32FN3O4/c26-20-3-1-2-19(12-20)14-29-15-21(30)16-32-17-24-23(29)5-4-22(33-24)13-25(31)28-11-8-18-6-9-27-10-7-18/h1-3,6-7,9-10,12,21-24,30H,4-5,8,11,13-17H2,(H,28,31)/t21-,22+,23-,24+/m1/s1	457.539	C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC(=CC=C3)F)O)O[C@@H]1CC(=O)NCCC4=CC=NC=C4	XINMNOWMZQSCNC-QPXUXIHVSA-N	C25H32FN3O4				lincs	LSM-42621;	;formula	C25H32FN3O4
chebi:50434				alcaligin		C16H28N4O8	(8S,18S)-1,8,11,18-tetrahydroxy-1,6,11,16-tetraazacycloicosane-2,5,12,15-tetrone	InChI=1S/C16H28N4O8/c21-11-6-8-20(28)16(26)4-2-14(24)18-10-12(22)5-7-19(27)15(25)3-1-13(23)17-9-11/h11-12,21-22,27-28H,1-10H2,(H,17,23)(H,18,24)/t11-,12-/m0/s1	O[C@H]1CCN(O)C(=O)CCC(=O)NC[C@@H](O)CCN(O)C(=O)CCC(=O)NC1	OZZLZFXDNDCIOU-RYUDHWBXSA-N	404.41568		chebi:23445		beilstein	4828691;	;gmelin	2074060;	;formula	C16H28N4O8
chebi:82020				2-(Octylthio)ethanol		CCCCCCCCSCCO	KXPXKNBDCUOENF-UHFFFAOYSA-N	2-Hydroxyethyl octyl sulphide	190.34600	C10H22OS	InChI=1S/C10H22OS/c1-2-3-4-5-6-7-9-12-10-8-11/h11H,2-10H2,1H3		chebi:16385		cas	3547-33-9;	;kegg	C18863;	;formula	C10H22OS
chebi:79981				N-Acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-glucuronosylproteoglycan		C14H22NO12	396.32400	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]1C(O)=O				kegg	C15575;	;formula	C14H22NO12
chebi:64076				(S)-NADPHX(4-)		SZKXTJUOKARGIY-VPHRTNKSSA-J	759.40440	C21H28N7O18P3	InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/p-4/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1	NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	(6S)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide phosphate				pmid	21994945;	;formula	C21H28N7O18P3;	;metacyc	CPD0-2474
chebi:93240				4-chloro-N-[3-cyano-4-(phenylthio)phenyl]benzamide		OMIPDBMWRTVSST-UHFFFAOYSA-N	InChI=1S/C20H13ClN2OS/c21-16-8-6-14(7-9-16)20(24)23-17-10-11-19(15(12-17)13-22)25-18-4-2-1-3-5-18/h1-12H,(H,23,24)	364.850	C20H13ClN2OS	C1=CC=C(C=C1)SC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)Cl)C#N		chebi:22702		lincs	LSM-3579;	;formula	C20H13ClN2OS
chebi:52935				X-rhod-1(1+)		X-rhod-1 cation	KWRLHAISDKTMGD-UHFFFAOYSA-N	1148.18940	C60H67N4O19	InChI=1S/C60H67N4O19/c1-36-14-16-48(63(28-52(69)79-32-75-37(2)65)29-53(70)80-33-76-38(3)66)50(24-36)73-22-23-74-51-27-41(15-17-49(51)64(30-54(71)81-34-77-39(4)67)31-55(72)82-35-78-40(5)68)56-46-25-42-10-6-18-61-20-8-12-44(57(42)61)59(46)83-60-45-13-9-21-62-19-7-11-43(58(45)62)26-47(56)60/h14-17,24-27H,6-13,18-23,28-35H2,1-5H3/q+1	CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34	9-(4-{bis[2-(acetyloxymethoxy)-2-oxoethyl]amino}-3-[2-(2-{bis[2-(acetyloxymethoxy)-2-oxoethyl]amino}-5-methylphenoxy)ethoxy]phenyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium				formula	C60H67N4O19
chebi:94448				1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperidine		C20H24ClNO	InChI=1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2	C1CCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	329.864	FLNXBVJLPJNOSI-UHFFFAOYSA-N				lincs	LSM-5161;	;formula	C20H24ClNO
chebi:119882				2-hydroxy-1-(4-methylphenyl)-7-phenyl-3-(phenylmethyl)-4-pyrimido[1,2-b]pyridazin-5-iumone		QJAKIKKJMJHLET-UHFFFAOYSA-O	InChI=1S/C27H21N3O2/c1-19-12-14-22(15-13-19)29-25-17-16-24(21-10-6-3-7-11-21)28-30(25)27(32)23(26(29)31)18-20-8-4-2-5-9-20/h2-17H,18H2,1H3/p+1	C27H22N3O2	420.483	CC1=CC=C(C=C1)N2C3=[N+](C(=O)C(=C2O)CC4=CC=CC=C4)N=C(C=C3)C5=CC=CC=C5				lincs	LSM-31326;	;formula	C27H22N3O2
chebi:72056				phosphatidylserine 32:6(1-)		PS(32:6)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	722.8654	phosphatidylserine(32:6)	PS 32:6	C38H61NO10P		chebi:57262		formula	C38H61NO10P
chebi:104439				1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		498.619	InChI=1S/C26H38N6O4/c1-17(2)29-26(34)30-21-7-8-23-22(9-21)25(33)31(5)14-24(35-6)18(3)12-32(19(4)15-36-23)13-20-10-27-16-28-11-20/h7-11,16-19,24H,12-15H2,1-6H3,(H2,29,30,34)/t18-,19-,24+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3	DRUGZYWRQAVALM-AXHZCLLHSA-N	C26H38N6O4		chebi:24995		lincs	LSM-15803;	;formula	C26H38N6O4
chebi:75459				D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-Glu		InChI=1S/C25H37N5O16/c26-11(21(37)38)1-6-16(31)27-12(22(39)40)2-7-17(32)28-13(23(41)42)3-8-18(33)29-14(24(43)44)4-9-19(34)30-15(25(45)46)5-10-20(35)36/h11-15H,1-10,26H2,(H,27,31)(H,28,32)(H,29,33)(H,30,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)/t11-,12-,13-,14-,15-/m1/s1	N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O	D-gamma-glutamyl-D-gamma-glutamyl-D-gamma-glutamyl-D-gamma-glutamyl-D-glutamic acid	(D-gamma-Glu)5	663.58520	(gamma-D-Glu)5	C25H37N5O16	SJXRAXULAGRGNA-KJWHEZOQSA-N		chebi:25676		pmid	17060470;	;formula	C25H37N5O16
chebi:116146				N-(2-furanylmethyl)-1,3-dioxo-2-propyl-5-isoindolecarboxamide		InChI=1S/C17H16N2O4/c1-2-7-19-16(21)13-6-5-11(9-14(13)17(19)22)15(20)18-10-12-4-3-8-23-12/h3-6,8-9H,2,7,10H2,1H3,(H,18,20)	312.321	CCCN1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)NCC3=CC=CO3	C17H16N2O4	KLAKTBJHBDQVEA-UHFFFAOYSA-N		chebi:82851		lincs	LSM-27602;	;formula	C17H16N2O4
chebi:131030				N-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C36H53N3O5	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4	YYSQTLJNJWYMNJ-CWFKBQJKSA-N	607.824	InChI=1S/C36H53N3O5/c1-26-22-39(27(2)25-40)36(42)32-21-31(37-35(41)30-16-9-6-10-17-30)18-19-33(32)44-28(3)13-11-12-20-43-34(26)24-38(4)23-29-14-7-5-8-15-29/h6,9-10,16-19,21,26-29,34,40H,5,7-8,11-15,20,22-25H2,1-4H3,(H,37,41)/t26-,27+,28-,34+/m0/s1		chebi:24995		lincs	LSM-42578;	;formula	C36H53N3O5
chebi:422				(S)-lactic acid		L-(+)-alpha-hydroxypropionic acid	(2S)-2-hydroxypropanoic acid	(S)-(+)-lactic acid	L-Lactic acid	JVTAAEKCZFNVCJ-REOHCLBHSA-N	(S)-2-hydroxypropanoic acid	L-(+)-lactic acid	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1	C[C@H](O)C(O)=O	L-Milchsaeure	C3H6O3	(S)-2-hydroxypropionic acid	(+)-lactic acid	90.07794		chebi:78320		wikipedia	Lactic_Acid;	;cas	79-33-4;	;kegg	C00186;	;hmdb	HMDB00190;	;gmelin	362717;	;formula	C3H6O3;	;beilstein	1720251;	;pmid	22443585	22367529	21996028	22538963	22578598	22336740	22461545	22534372	22424924;	;knapsack	C00001191;	;reaxys	1720251
chebi:39882				(1R)-2,2-dimethyl-1-(\{5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl\}methyl)propyl (1S)-1-\{oxo[(2-oxo-1,3-oxazolidin-3-yl)amino]acetyl\}pentylcarbamate		C26H32F3N5O7	(1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3,4-OXADIAZOL-2-YL}METHYL)PROPYL (1S)-1-{OXO[(2-OXO-1,3-OXAZOLIDIN-3-YL)AMINO]ACETYL}PENTYLCARBAMATE	(1R)-2,2-dimethyl-1-({5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl}methyl)propyl [(1S)-1-{oxo[(2-oxo-1,3-oxazolidin-3-yl)amino]acetyl}pentyl]carbamate	583.55699		chebi:23003		pdbechem	3FC;	;formula	C26H32F3N5O7
chebi:34902				Olprinone hydrochloride		Cl.Cc1[nH]c(=O)c(cc1-c1ccc2nccn2c1)C#N	E 1020	PWTBMBAQRAOAFF-UHFFFAOYSA-N	Olprinone hydrochloride	C14H10N4O.HCl	286.717	InChI=1S/C14H10N4O.ClH/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10;/h2-6,8H,1H3,(H,17,19);1H				cas	119615-63-3;	;kegg	C13546;	;formula	C14H10N4O.HCl
chebi:93357				N-[5-[(2,6-difluorophenyl)sulfonylamino]pentyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide		C1COC2=C(O1)C=CC(=C2)S(=O)(=O)NCCCCCNS(=O)(=O)C3=C(C=CC=C3F)F	C19H22F2N2O6S2	476.517	InChI=1S/C19H22F2N2O6S2/c20-15-5-4-6-16(21)19(15)31(26,27)23-10-3-1-2-9-22-30(24,25)14-7-8-17-18(13-14)29-12-11-28-17/h4-8,13,22-23H,1-3,9-12H2	YRYMOQJJPIZJFQ-UHFFFAOYSA-N		chebi:35358		lincs	LSM-3730;	;formula	C19H22F2N2O6S2
chebi:133035				yanuthone K		C24H34O4	(1R,2R,6R)-3-methyl-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl acetate	yanuthone-K	386.525	C/C(=C\\CC\\C(\\C)=C\\C[C@]12C(C=C([C@H]([C@H]1O2)OC(C)=O)C)=O)/CCC=C(C)C	InChI=1S/C24H34O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-24-21(26)15-19(5)22(23(24)28-24)27-20(6)25/h9,11,13,15,22-23H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+/t22-,23-,24+/m1/s1	DOKAHTTXUSOTHL-YVCJEVKHSA-N		chebi:47622	chebi:133075		reaxys	27991879;	;formula	C24H34O4;	;pmid	25293978
chebi:119554				(2R)-2-[(4S,5S)-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		446.537	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@@H]1CNC)[C@H](C)CO	InChI=1S/C23H27FN2O4S/c1-16-14-26(17(2)15-27)31(28,29)23-11-9-18(12-21(23)30-22(16)13-25-3)8-10-19-6-4-5-7-20(19)24/h4-7,9,11-12,16-17,22,25,27H,13-15H2,1-3H3/t16-,17+,22+/m0/s1	SJHPEWGCSFZDDK-GSHUGGBRSA-N	C23H27FN2O4S				lincs	LSM-31001;	;formula	C23H27FN2O4S
chebi:90538				ICPD-47		ICPD47	4-chloro-6-[5-(4-ethoxyphenyl)-1,2,3-thiadiazol-4-yl]benzene-1,3-diol	C16H13ClN2O3S	RFRZSMIYYCXYNL-UHFFFAOYSA-N	348.806	C=1(C(=CC(C=2N=NSC2C3=CC=C(C=C3)OCC)=C(C1)O)Cl)O	InChI=1S/C16H13ClN2O3S/c1-2-22-10-5-3-9(4-6-10)16-15(18-19-23-16)11-7-12(17)14(21)8-13(11)20/h3-8,20-21H,2H2,1H3	ICPD 47		chebi:35618		pdbechem	BZ8;	;reaxys	19357826;	;formula	C16H13ClN2O3S;	;pmid	22984537	23292439
chebi:22326		chebi:2584		alkyl sulfenate		alkyl sulfenates	Alkyl sulfenate	HOSR	OS[*]				kegg	C02245;	;formula	HOSR
chebi:45303				4-(3,5-dimethylphenoxy)-5-\{[(furan-2-ylmethyl)sulfanyl]methyl\}-3-iodo-6-methylpyridin-2(1H)-one		481.34821	4-(3,5-dimethylphenoxy)-5-{[(furan-2-ylmethyl)sulfanyl]methyl}-3-iodo-6-methylpyridin-2(1H)-one	C20H20INO3S	[H]c1oc(c([H])c1[H])C([H])([H])SC([H])([H])c1c(Oc2c([H])c(c([H])c(c2[H])C([H])([H])[H])C([H])([H])[H])c(I)c(=O)n([H])c1C([H])([H])[H]	4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE	YZLKVEDFWLGNQP-UHFFFAOYSA-N	InChI=1S/C20H20INO3S/c1-12-7-13(2)9-16(8-12)25-19-17(14(3)22-20(23)18(19)21)11-26-10-15-5-4-6-24-15/h4-9H,10-11H2,1-3H3,(H,22,23)				pdbechem	R22;	;formula	C20H20INO3S
chebi:79352				progoitrin		2(R)-2-Hydroxy-3-butenyl glucosinolate	1-S-[(1Z,3R)-3-hydroxy-N-(sulfooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\S(O)(=O)=O)/C[C@H](C=C)O	Glucorapiferin	LHAVWGNSJBYOAH-ZLKQMKLXSA-N	C11H19NO9S2	InChI=1S/C11H19NO9S2/c1-2-5(14)3-7(12-23(18,19)20)22-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7-/t5-,6+,8+,9-,10+,11-/m0/s1	373.402		chebi:79350		wikipedia	Progoitrin;	;kegg	C08425;	;hmdb	HMDB34071;	;formula	C11H19NO9S2;	;cas	585-95-5;	;reaxys	55913;	;knapsack	C00001486;	;pmid	22477389	24492379
chebi:62825				monobromobimane		InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3	MBBR	Bromobimane	271.11100	C10H11BrN2O2	Cc1c(C)c(=O)n2n1c(CBr)c(C)c2=O	Bimane monobromide	AHEWZZJEDQVLOP-UHFFFAOYSA-N	3-(bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione				wikipedia	Bromobimane;	;formula	C10H11BrN2O2;	;cas	71418-44-5;	;reaxys	4186557;	;metacyc	CPD1G-159;	;pmid	21780308	15013008	21276849	21228815	15056859	21815068	21126841	3544950	21561813
chebi:66755				phoyunbene C		trans-3,3'-dihydroxy-2',5-dimethoxystilbene	COc1cc(O)cc(\\C=C\\c2cccc(O)c2OC)c1	InChI=1S/C16H16O4/c1-19-14-9-11(8-13(17)10-14)6-7-12-4-3-5-15(18)16(12)20-2/h3-10,17-18H,1-2H3/b7-6+	NYSXLCHSDQNVBS-VOTSOKGWSA-N	3-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]-2-methoxyphenol	C16H16O4	272.29580		chebi:51683		pmid	16394543;	;formula	C16H16O4;	;reaxys	10267005
chebi:83890				N-icosanoyl-(3-O-sulfo-D-galactosyl)sphingosine(1-)		(2S,3R,4E)-3-hydroxy-2-(icosanoylamino)octadec-4-en-1-yl 3-O-sulfonato-D-galactopyranoside	3-O-sulfo-D-galactosyl-N-icosanoylsphing-4-enine(1-)	AURCBSWGPREGRQ-AQNFZCBMSA-M	3-O-sulfo-D-galactosyl-N-eicosanoylsphing-4-enine(1-)	C44H84NO11S	N-eicosanoyl-(3-O-sulfo-D-galactosyl)sphingosine(1-)	InChI=1S/C44H85NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-54-44-42(50)43(56-57(51,52)53)41(49)39(35-46)55-44/h31,33,37-39,41-44,46-47,49-50H,3-30,32,34-36H2,1-2H3,(H,45,48)(H,51,52,53)/p-1/b33-31+/t37-,38+,39+,41-,42+,43-,44?/m0/s1	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	C20 galactosylceramide sulfate	N-(eicosanoyl)-(3-O-sulfo-D-galactosyl)-sphing-4-enine	835.20300		chebi:83875		formula	C44H84NO11S
chebi:74492				Phe-FMDP		(2S)-2-[(2-amino-3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}propanoyl)amino]-3-phenylpropanoic acid	COC(=O)\\C=C\\C(=O)NCC(N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O	3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanyl-L-phenylalanine	InChI=1S/C17H21N3O6/c1-26-15(22)8-7-14(21)19-10-12(18)16(23)20-13(17(24)25)9-11-5-3-2-4-6-11/h2-8,12-13H,9-10,18H2,1H3,(H,19,21)(H,20,23)(H,24,25)/b8-7+/t12?,13-/m0/s1	ZDSAILYUAITBJS-SSJPEIIJSA-N	C17H21N3O6	363.36510		chebi:46761	chebi:36244	chebi:25248		metacyc	CPD0-1910;	;formula	C17H21N3O6
chebi:51357				cloxacillin sodium		monosodium cloxacillin	[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O	C19H17ClN3NaO5S	InChI=1S/C19H18ClN3O5S.Na/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);/q;+1/p-1/t13-,14+,17-;/m1./s1	SCLZRKVZRBKZCR-SLINCCQESA-M	cloxacillin sodium anhydrous	457.86397	3-o-chlorophenyl-5-methyl-4-isoxazolylpenicillin sodium	sodium 2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylate				cas	642-78-4;	;beilstein	5403885;	;formula	C19H17ClN3NaO5S
chebi:123388				3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propanoic acid [2-(cyclooctylamino)-2-oxoethyl] ester		C1CCCC(CCC1)NC(=O)COC(=O)CCNC2=NS(=O)(=O)C3=CC=CC=C32	HBPXDRUBDPGVTB-UHFFFAOYSA-N	421.512	InChI=1S/C20H27N3O5S/c24-18(22-15-8-4-2-1-3-5-9-15)14-28-19(25)12-13-21-20-16-10-6-7-11-17(16)29(26,27)23-20/h6-7,10-11,15H,1-5,8-9,12-14H2,(H,21,23)(H,22,24)	C20H27N3O5S		chebi:23643		lincs	LSM-34830;	;formula	C20H27N3O5S
chebi:110890				N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		JFWSYQFTTWMPPF-DBYOASNMSA-N	C27H42F3N3O5	InChI=1S/C27H42F3N3O5/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)38-20(3)8-6-7-13-37-24(18)16-32(4)5/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19-,20-,24-/m1/s1	545.636	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-22334;	;formula	C27H42F3N3O5
chebi:30808				iron trichloride		Cl3Fe	Cl[Fe](Cl)Cl	iron trichloride	RBTARNINKXHZNM-UHFFFAOYSA-K	InChI=1S/3ClH.Fe/h3*1H;/q;;;+3/p-3	iron(3+) chloride	iron(III) chloride	162.20310	ferric chloride	FeCl3	[FeCl3]				cas	7705-08-0;	;wikipedia	Iron(III)_chloride;	;gmelin	1903;	;molbase	1292;	;formula	Cl3Fe
chebi:81953				Chlorimuron		386.76800	InChI=1S/C13H11ClN4O6S/c1-24-10-6-9(14)15-12(16-10)17-13(21)18-25(22,23)8-5-3-2-4-7(8)11(19)20/h2-6H,1H3,(H,19,20)(H2,15,16,17,18,21)	COc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ccccc2C(O)=O)n1	C13H11ClN4O6S	RIUXZHMCCFLRBI-UHFFFAOYSA-N		chebi:22723		cas	99283-00-8;	;kegg	C18777;	;formula	C13H11ClN4O6S
chebi:48905				(9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid		13(S)-HPOT	(9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid	13S-hydroperoxy-9Z,11E,15Z-octadecatrienoic acid	13(S)-HpOTrE	310.42840	13-HPOT	13(S)-hydroperoxy-9(Z),11(E),15(Z)-octadecatrienoic acid	C18H30O4	13(S)-hydroperoxylinolenic acid	13S-HpOTrE	CC\\C=C/C[C@H](OO)\\C=C\\C=C/CCCCCCCC(O)=O	InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7-,11-3-,15-12+/t17-/m0/s1	(9Z,11E,15Z)-(13S)-13-Hydroperoxyoctadeca-9,11,15-trienoic acid	13S-hydroperoxy-9(Z),11(E),15(Z)-octadecatrienoic acid	(9Z,11E,15Z)-(13S)-Hydroperoxyoctadeca-9,11,15-trienoate	UYQGVDXDXBAABN-FQSPHKRJSA-N		chebi:15904	chebi:73155	chebi:61051		kegg	C04785;	;formula	C18H30O4;	;lipid_maps_instance	LMFA02000052;	;beilstein	4188888;	;metacyc	CPD-725;	;pmid	7893744;	;reaxys	4188888
chebi:6384				latanoprost		isopropyl (5Z,9alpha,11alpha,15R)-9,11,15-trihydroxy-17-phenyl-18,19,20-trinorprost-5-en-1-oate	propan-2-yl (5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl}hept-5-enoate	CC(C)OC(=O)CCC\\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1	isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((3R)-3-hydroxy-5-phenylpentyl)cyclopentyl)-5-heptenoate	GGXICVAJURFBLW-CEYXHVGTSA-N	latanoprostum	432.59280	PhXA 41	InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1	C26H40O5	Xalatan	latanoprost		chebi:33308	chebi:36066		wikipedia	Latanoprost;	;cas	130209-82-4;	;kegg	D00356;	;hmdb	HMDB14792;	;formula	C26H40O5;	;beilstein	5912370;	;drugbank	DB00654;	;reaxys	5912370;	;pmid	22275828	22049909	22320418	22167538	22289195	21278589	22289196	22040280	22275814	22323882	22167539	21858678	22283238
chebi:119980				2-[4-oxo-2-(1-piperidinyl)-5-thiazolyl]-N-[3-(trifluoromethyl)phenyl]acetamide		C17H18F3N3O2S	InChI=1S/C17H18F3N3O2S/c18-17(19,20)11-5-4-6-12(9-11)21-14(24)10-13-15(25)22-16(26-13)23-7-2-1-3-8-23/h4-6,9,13H,1-3,7-8,10H2,(H,21,24)	385.406	C1CCN(CC1)C2=NC(=O)C(S2)CC(=O)NC3=CC=CC(=C3)C(F)(F)F	YFQAKEJZJFOMGC-UHFFFAOYSA-N				lincs	LSM-31423;	;formula	C17H18F3N3O2S
chebi:132941				2-hydroxyglutarate		2-hydroxyglutaric acid anion	2-hydroxyglutarate anion		chebi:35693		formula	
chebi:36240		chebi:1700	chebi:20224	chebi:20212		3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid		[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O	3alpha,7alpha,12beta-Trihydroxy-5beta-cholanate	3alpha,7alpha,12beta-Trihydroxy-5beta-cholanic acid	3alpha,7alpha,12beta-trihydroxy-5beta-cholan-24-oic acid	C24H40O5	lagocholic acid	InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1	BHQCQFFYRZLCQQ-KRHHAYMPSA-N	408.57140		chebi:27114		kegg	C04661;	;hmdb	HMDB00312;	;formula	C24H40O5;	;lipid_maps_instance	LMST04010085;	;beilstein	3222494;	;reaxys	3222494;	;pmid	16037564	11316487
chebi:124566				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	NEXLFLQFCDOFIH-MRUHUIDDSA-N	460.567	InChI=1S/C24H36N4O5/c1-14(2)25-24(32)27(5)12-21-15(3)11-28(16(4)13-29)23(31)19-10-18(8-9-20(19)33-21)26-22(30)17-6-7-17/h8-10,14-17,21,29H,6-7,11-13H2,1-5H3,(H,25,32)(H,26,30)/t15-,16+,21-/m0/s1	C24H36N4O5				lincs	LSM-36008;	;formula	C24H36N4O5
chebi:31710				iomeprol		iomeprol	iomeprolum	777.08530	NJKDOADNQSYQEV-UHFFFAOYSA-N	InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)	N,N'-Bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(N-methylglycolamido)isophthalamide	N,N'-bis(2,3-dihydroxypropyl)-5-[glycoloyl(methyl)amino]-2,4,6-triiodoisophthalamide	C17H22I3N3O8	CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I		chebi:38800		wikipedia	Iomeprol;	;beilstein	8177227;	;kegg	D01719;	;formula	C17H22I3N3O8;	;cas	78649-41-9;	;reaxys	8177227;	;pmid	15206581
chebi:115146				N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C21H33N3O6S/c1-7-31(27,28)22-17-8-9-19-18(10-17)21(26)23(5)12-20(29-6)14(2)11-24(16(4)25)15(3)13-30-19/h8-10,14-15,20,22H,7,11-13H2,1-6H3/t14-,15+,20+/m0/s1	IQGWQEXQBGDRAI-BXTJHSDWSA-N	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C	C21H33N3O6S	455.570		chebi:24995		lincs	LSM-26607;	;formula	C21H33N3O6S
chebi:119245				LSM-30694		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)C5=CC=CC=C5N2C)[C@@H](C)CO	C34H39N3O5	InChI=1S/C34H39N3O5/c1-22-17-37(23(2)20-38)33(39)32-31(28-11-7-8-12-29(28)36(32)4)27-10-6-5-9-26(27)21-42-30(22)19-35(3)18-24-13-15-25(16-14-24)34(40)41/h5-16,22-23,30,38H,17-21H2,1-4H3,(H,40,41)/t22-,23+,30-/m1/s1	YIOWAERVOJZIKA-DUELTEGESA-N	569.692		chebi:46867		lincs	LSM-30694;	;formula	C34H39N3O5
chebi:90387				(1S,2S,5R)-AH23848 hemicalcium salt		C58H68CaN2O10	InChI=1S/2C29H35NO5.Ca/c2*31-26-20-27(35-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-34-19-17-30;/h2*1-5,8-9,12-15,25,27,29H,6-7,10-11,16-21H2,(H,32,33);/q;;+2/p-2/b2*2-1-;/t2*25-,27-,29+;/m11./s1	993.248	calcium bis{(4Z)-7-[(1S,2S,5R)-5-[([1,1'-biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl]hept-4-enoate}	JDEBIDDIERGZQY-XVFRBOAOSA-L	[Ca+2].[C@@H]1([C@@H]([C@@H](CC1=O)OCC2=CC=C(C=C2)C=3C=CC=CC3)CC/C=C\\CCC([O-])=O)N4CCOCC4.[C@@H]1([C@@H]([C@@H](CC1=O)OCC2=CC=C(C=C2)C=3C=CC=CC3)CC/C=C\\CCC([O-])=O)N4CCOCC4				formula	C58H68CaN2O10
chebi:6610				lythramine		479.60780	YODZWLPSGSZPHZ-NGSHPTGOSA-N	(9S,13R,17R,19S)-3-hydroxy-25-methoxy-10-oxa-12-azapentacyclo[20.3.1.1(2,6).1(9,13).0(12,17)]octacosa-1(26),2(28),3,5,22,24-hexaen-19-yl acetate	[H][C@]12CCc3ccc(O)c(c3)-c3cc(CC[C@@H](C[C@@]4([H])CCC[C@]([H])(C1)N4CO2)OC(C)=O)ccc3OC	Lythramine	InChI=1S/C29H37NO5/c1-19(31)35-25-11-7-21-9-13-29(33-2)27(15-21)26-14-20(8-12-28(26)32)6-10-24-16-22-4-3-5-23(17-25)30(22)18-34-24/h8-9,12-15,22-25,32H,3-7,10-11,16-18H2,1-2H3/t22-,23-,24+,25+/m1/s1	C29H37NO5				kegg	C10604;	;formula	C29H37NO5;	;cas	32420-56-7;	;pmid	22882828;	;knapsack	C00002349;	;reaxys	1190597
chebi:77997				1(3)-O-alkylglycerol		1-O-alkylglycerol	OCC(O)CO[*]	C3H7O3R		chebi:52575		formula	C3H7O3R
chebi:78518				mastoparan-M		Mast cell degranulating peptide (Vespa mandarinia)	InChI=1S/C70H131N19O15/c1-17-40(11)55(75)69(103)88-53(35-54(74)90)68(102)87-51(33-38(7)8)66(100)83-46(25-19-22-28-71)62(96)78-45(16)61(95)89-56(41(12)18-2)70(104)80-42(13)58(92)77-43(14)60(94)85-50(32-37(5)6)65(99)79-44(15)59(93)81-47(26-20-23-29-72)63(97)82-48(27-21-24-30-73)64(98)86-52(34-39(9)10)67(101)84-49(57(76)91)31-36(3)4/h36-53,55-56H,17-35,71-73,75H2,1-16H3,(H2,74,90)(H2,76,91)(H,77,92)(H,78,96)(H,79,99)(H,80,104)(H,81,93)(H,82,97)(H,83,100)(H,84,101)(H,85,94)(H,86,98)(H,87,102)(H,88,103)(H,89,95)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,55-,56-/m0/s1	MP-M	C70H131N19O15	1478.90740	Ile-Asn-Leu-Lys-Ala-Ile-Ala-Ala-Leu-Ala-Lys-Lys-Leu-Leu-NH2	CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O	L-isoleucyl-L-asparaginyl-L-leucyl-L-lysyl-L-alanyl-L-isoleucyl-L-alanyl-L-alanyl-L-leucyl-L-alanyl-L-lysyl-L-lysyl-L-leucyl-L-leucinamide	NPOAEKOTGBOUST-MVSGICTGSA-N		chebi:78506		reaxys	5490150;	;formula	C70H131N19O15;	;pmid	21884742	10568222	10571667	10724025
chebi:132509				HG-10-102-01		YEVOZZZLKJKCCD-UHFFFAOYSA-N	InChI=1S/C17H20ClN5O3/c1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23/h3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)	C17H20ClN5O3	C(=O)(C1=CC=C(C(=C1)OC)NC2=NC=C(C(=N2)NC)Cl)N3CCOCC3	(4-{[5-chloro-4-(methylamino)pyrimidin-2-yl]amino}-3-methoxyphenyl)(morpholin-4-yl)methanone	377.826		chebi:35618	chebi:29347		pmid	23066449	23276252	26824392;	;formula	C17H20ClN5O3
chebi:70401				(E)-1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldec-8-ene-1,3-dione		C\\C=C\\CCCCC(=O)C(C)C(=O)N1CCC=C1	InChI=1S/C15H23NO2/c1-3-4-5-6-7-10-14(17)13(2)15(18)16-11-8-9-12-16/h3-4,8,11,13H,5-7,9-10,12H2,1-2H3/b4-3+	249.34860	(8E)-1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldec-8-ene-1,3-dione	JGNMZTXDOHXIJQ-ONEGZZNKSA-N	C15H23NO2		chebi:29347	chebi:17087		reaxys	8060218;	;formula	C15H23NO2;	;pmid	21053938
chebi:95318				7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-pyridinylmethylamino)purine-2,6-dione		InChI=1S/C20H19BrN6O2/c1-25-17-16(18(28)26(2)20(25)29)27(12-13-5-3-7-15(21)9-13)19(24-17)23-11-14-6-4-8-22-10-14/h3-10H,11-12H2,1-2H3,(H,23,24)	C20H19BrN6O2	VKXNTUJPHDQKGO-UHFFFAOYSA-N	CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCC3=CN=CC=C3)CC4=CC(=CC=C4)Br	455.308				lincs	LSM-6674;	;formula	C20H19BrN6O2
chebi:86102				1-tetradecanoyl-2-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine		PC(14:0/20:4w6)	1-Myristoyl-2-arachidonoyl-sn-glycero-3-phosphocholine	PC(14:0/20:4)	754.02850	Phosphatidylcholine(14:0/20:4n6)	InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h14,16,19-20,22-23,27,29,40H,6-13,15,17-18,21,24-26,28,30-39H2,1-5H3/b16-14-,20-19-,23-22-,29-27-/t40-/m1/s1	GPCho(14:0/20:4)	Phosphatidylcholine(14:0/20:4w6)	GPCho(14:0/20:4n6)	PC(14:0/20:4(5Z,8Z,11Z,14Z))	SRQSAJRUMDQMMS-NLDJLLEISA-N	Phosphatidylcholine(14:0/20:4)	PC(14:0/20:4n6)	C42H76NO8P	GPCho(14:0/20:4w6)	CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC		chebi:87691	chebi:64423		hmdb	HMDB07883;	;formula	C42H76NO8P;	;lipid_maps_instance	LMGP01010506
chebi:8381				Prednisolone tebutate		C27H38O6	Prednisolone tebutate	HUMXXHTVHHLNRO-KAJVQRHHSA-N	458.588	CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	Prednisolone butyl acetete	InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1				cas	7681-14-3;	;kegg	C08182	D00982;	;formula	C27H38O6
chebi:109774				5-[[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thio]methyl]-2-furancarboxylic acid methyl ester		COC(=O)C1=CC=C(O1)CSC2=NNC(=S)S2	C9H8N2O3S3	288.370	NQKJCPUZVXUGJR-UHFFFAOYSA-N	InChI=1S/C9H8N2O3S3/c1-13-7(12)6-3-2-5(14-6)4-16-9-11-10-8(15)17-9/h2-3H,4H2,1H3,(H,10,15)		chebi:33308		lincs	LSM-21202;	;formula	C9H8N2O3S3
chebi:16517		chebi:15260	chebi:9726	chebi:29204		cyclotriphosphoric acid		239.93970	trimetaphosphoric acid	H3O9P3	cyclo-triphosphoric acid	OP1(=O)OP(O)(=O)OP(O)(=O)O1	cyclo-Triphosphoric acid	Trimetaphosphate	2,4,6-trihydroxido-2,4,6-trioxido-1,3,5-trioxy-2,4,6-triphosphy-[6]cycle	1,3,5,2,4,6-trioxatriphosphinane-2,4,6-triol 2,4,6-trioxide	AZSFNUJOCKMOGB-UHFFFAOYSA-N	H3P3O9	InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)	tri-mu-oxido-tris(hydroxidooxidophosphorus)				cas	13566-25-1;	;kegg	C02466;	;formula	239.93970	H3O9P3
chebi:119412				LSM-30861		WFOXSFCEMNKJBZ-KHCICDEESA-N	C27H35N3O5S	InChI=1S/C27H35N3O5S/c1-18-14-30(19(2)16-31)27(32)26-25(22-12-8-9-13-23(22)29(26)4)21-11-7-6-10-20(21)17-35-24(18)15-28(3)36(5,33)34/h6-13,18-19,24,31H,14-17H2,1-5H3/t18-,19-,24-/m1/s1	513.651	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C)C4=CC=CC=C4N2C)[C@H](C)CO		chebi:46867		lincs	LSM-30861;	;formula	C27H35N3O5S
chebi:84736				QSPSYPDREYSDEDRQIKQMLHQECPRL-NH2		Glu-Ser-Pro-Ser-Tyr-Pro-Asp-Arg-Glu-Tyr-Ser-Asp-Glu-Asp-Arg-Gln-Ile-Lys-Gln-Met-Leu-His-Gln-Glu-Cys-Pro-Arg-Leu-NH2	L-glutaminyl-L-seryl-L-prolyl-L-seryl-L-tyrosyl-L-prolyl-L-alpha-aspartyl-L-arginyl-L-alpha-glutamyl-L-tyrosyl-L-seryl-L-alpha-aspartyl-L-alpha-glutamyl-L-alpha-aspartyl-L-arginyl-L-glutaminyl-L-isoleucyl-L-lysyl-L-glutaminyl-L-methionyl-L-leucyl-L-histidyl-L-glutaminyl-L-alpha-glutamyl-L-cysteinyl-L-prolyl-L-arginyl-L-leucinamide	DEEQGMWKOXTPGI-LTFYOVSCSA-N	CCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O	3448.75600	Ara-h2 peptide fragment	InChI=1S/C145H227N45O49S2/c1-8-71(6)114(139(236)174-78(17-9-10-47-146)117(214)166-82(33-40-105(149)197)122(219)172-88(46-54-241-7)126(223)176-90(56-70(4)5)128(225)178-92(59-74-63-159-68-163-74)130(227)170-83(34-41-106(150)198)121(218)169-87(38-45-110(204)205)125(222)186-100(67-240)142(239)190-53-16-21-101(190)136(233)173-81(20-13-50-162-145(157)158)120(217)175-89(115(152)212)55-69(2)3)187-127(224)84(35-42-107(151)199)167-118(215)79(18-11-48-160-143(153)154)164-131(228)93(60-111(206)207)179-124(221)86(37-44-109(202)203)171-132(229)94(61-112(208)209)180-134(231)97(64-191)183-129(226)91(57-72-24-28-75(194)29-25-72)177-123(220)85(36-43-108(200)201)168-119(216)80(19-12-49-161-144(155)156)165-133(230)95(62-113(210)211)181-137(234)102-22-14-51-188(102)140(237)96(58-73-26-30-76(195)31-27-73)182-135(232)98(65-192)184-138(235)103-23-15-52-189(103)141(238)99(66-193)185-116(213)77(147)32-39-104(148)196/h24-31,63,68-71,77-103,114,191-195,240H,8-23,32-62,64-67,146-147H2,1-7H3,(H2,148,196)(H2,149,197)(H2,150,198)(H2,151,199)(H2,152,212)(H,159,163)(H,164,228)(H,165,230)(H,166,214)(H,167,215)(H,168,216)(H,169,218)(H,170,227)(H,171,229)(H,172,219)(H,173,233)(H,174,236)(H,175,217)(H,176,223)(H,177,220)(H,178,225)(H,179,221)(H,180,231)(H,181,234)(H,182,232)(H,183,226)(H,184,235)(H,185,213)(H,186,222)(H,187,224)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H4,153,154,160)(H4,155,156,161)(H4,157,158,162)/t71?,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,114-/m0/s1	H2N-QSPSYPDREYSDEDRQIKQMLHQECPRL-CONH2	C145H227N45O49S2		chebi:15841		pmid	25259443;	;formula	C145H227N45O49S2
chebi:86999				1-acyl-2-palmitoylglycerolipid		a 1-acyl-2-hexadecanoyl-glycerolipid	C20H36O5R2	356.498	[C@@H](OC(CCCCCCCCCCCCCCC)=O)(COC(=O)*)CO*		chebi:33308		formula	C20H36O5R2
chebi:18289		chebi:44584	chebi:15002	chebi:850	chebi:26500		quinolin-2(1H)-one		O=c1ccc2ccccc2[nH]1	quinolin-2(1H)-one	alpha-Quinolone	Carbostyril	LISFMEBWQUVKPJ-UHFFFAOYSA-N	InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)	o-Aminocinnamic acid lactam	QUINOLIN-2(1H)-ONE	Quinolin-2(1H)-one	145.15802	2-quinolone	2-Hydroxyquinoline	C9H7NO	2(1H)-Quinolinone				cas	59-31-4;	;pdbechem	OCH;	;kegg	C06415;	;formula	C9H7NO;	;beilstein	2855;	;pmid	23689721;	;reaxys	2855
chebi:106498				N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		445.596	C25H39N3O4	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C	VAJTWMVZCANAHM-PNCHPQGNSA-N	InChI=1S/C25H39N3O4/c1-17-14-27(3)18(2)16-32-22-13-20(26-24(29)19-9-7-6-8-10-19)11-12-21(22)25(30)28(4)15-23(17)31-5/h11-13,17-19,23H,6-10,14-16H2,1-5H3,(H,26,29)/t17-,18-,23+/m1/s1		chebi:24995		lincs	LSM-17856;	;formula	C25H39N3O4
chebi:6541				losartan		PSIFNNKUMBGKDQ-UHFFFAOYSA-N	CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1	(2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazol-5-yl)methanol	2-n-butyl-4-chloro-5-hydroxymethyl-1-[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]imidazole	Losartan	C22H23ClN6O	422.91100	losartan	(2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazol-5-yl)methanol	InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)				wikipedia	Losartan;	;cas	114798-26-4;	;lincs	LSM-3701;	;kegg	C07072	D08146;	;formula	C22H23ClN6O;	;patent	US5138069	EP253310;	;beilstein	4770867;	;drugbank	DB00678;	;pmid	15703421;	;reaxys	4770867
chebi:125133				(1S,5R)-3-(2-methoxyphenyl)sulfonyl-7-[4-(3-pyridinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		COC1=CC=CC=C1S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CN=CC=C5	InChI=1S/C23H23N3O3S/c1-29-21-6-2-3-7-22(21)30(27,28)26-14-19-23(20(15-26)25-19)17-10-8-16(9-11-17)18-5-4-12-24-13-18/h2-13,19-20,23,25H,14-15H2,1H3/t19-,20+,23?	421.514	QAONANBUMFNFFS-DETIRCLXSA-N	C23H23N3O3S				lincs	LSM-36595;	;formula	C23H23N3O3S
chebi:31475				dibekacin sulfate		549.59476	Panimycin	C18H37N5O8.H2SO4				cas	58580-55-5;	;kegg	D01753;	;formula	C18H37N5O8.H2SO4
chebi:23858				behenate		Docosanoate	docosanoate	InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)/p-1	UKMSUNONTOPOIO-UHFFFAOYSA-M	C22H43O2	CCCCCCCCCCCCCCCCCCCCCC([O-])=O	CH3-[CH2]20-COO(-)	behenate	339.57560		chebi:58954	chebi:78127	chebi:57560		kegg	C08281;	;gmelin	351197;	;formula	C22H43O2
chebi:75327				(8S,9S)-epoxy-(10R)-hydroxyicosa-(5Z,11Z,14Z)-trienoate		C20H31O4	WWOUHSVXNYZFBQ-MCRRFWBCSA-M	InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-11-14-17(21)20-18(24-20)15-12-9-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,12-9-,14-11-/t17-,18-,20+/m0/s1	CCCCC\\C=C/C\\C=C/[C@H](O)[C@H]1O[C@H]1C\\C=C/CCCC([O-])=O	335.45770	(5Z)-7-{(2S,3R)-3-[(1S,2Z,5Z)-1-hydroxyundeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoate	10R-hydroxy-8S,9S-epoxyeicosa-5Z,11Z,14Z-trienoate		chebi:57560	chebi:131871		pmid	17045234;	;formula	C20H31O4
chebi:70096				1-[(2E,8E)-9-(3,4-methylenedioxyphenyl)-2,8-nonadienoyl]pyrrolidine		C20H25NO3	BYKNKNBUHGFXQF-NXZHAISVSA-N	O=C(\\C=C\\CCCC\\C=C\\c1ccc2OCOc2c1)N1CCCC1	327.41740	InChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5-6,9-12,15H,1-4,7-8,13-14,16H2/b9-5+,10-6+				pmid	21158422;	;formula	C20H25NO3
chebi:45956				tristearoylglycerol		stearin	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	891.47970	glyceryl tristearate	Stearic acid triglycerin ester	tristearoyl-sn-glycerol	trioctadecanoylglycerol	TG(18:0/18:0/18:0)	tristearin	propane-1,2,3-triyl trioctadecanoate	DCXXMTOCNZCJGO-UHFFFAOYSA-N	2,3-di(octadecanoyloxy)propyl octadecanoate	C57H110O6	Trioctadecanoin	InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3		chebi:17855		wikipedia	Stearin;	;pdbechem	TGL;	;hmdb	HMDB05393;	;formula	C57H110O6;	;lipid_maps_instance	LMGL03010002;	;cas	555-43-1;	;patent	CN102229860;	;pmid	23993569	23199984	24518349	23475189;	;reaxys	1718456
chebi:75396				2''-O-alpha-L-arabinopyranosylisoscoparin		InChI=1S/C27H30O15/c1-38-15-4-9(2-3-10(15)29)14-5-11(30)18-16(40-14)6-12(31)19(22(18)35)25-26(23(36)21(34)17(7-28)41-25)42-27-24(37)20(33)13(32)8-39-27/h2-6,13,17,20-21,23-29,31-37H,7-8H2,1H3/t13-,17+,20-,21+,23-,24+,25-,26+,27-/m0/s1	594.51810	(1S)-1,5-anhydro-2-O-alpha-L-arabinopyranosyl-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol	COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)cc2o1	C27H30O15	isoscoparin 2''-O-arabinoside	KUWGHIQQQGCUJX-ORNBPAKCSA-N		chebi:25401		formula	C27H30O15
chebi:123476				2-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]benzamide		C1C[C@H]([C@@H](O[C@@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=CC=CC=C3F	450.526	InChI=1S/C22H27FN2O5S/c23-19-9-5-4-8-18(19)22(27)25-20-11-10-17(30-21(20)14-26)12-13-24-31(28,29)15-16-6-2-1-3-7-16/h1-9,17,20-21,24,26H,10-15H2,(H,25,27)/t17-,20+,21-/m0/s1	GXRAKWRWAOCDKZ-WMQCIHAUSA-N	C22H27FN2O5S				lincs	LSM-34918;	;formula	C22H27FN2O5S
chebi:62972				xylotetraose		beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-D-xylopyranose	546.47380	C20H34O17	KPTPSLHFVHXOBZ-BIKCPUHGSA-N	InChI=1S/C20H34O17/c21-5-1-32-18(14(27)9(5)22)36-7-3-34-20(16(29)11(7)24)37-8-4-33-19(15(28)12(8)25)35-6-2-31-17(30)13(26)10(6)23/h5-30H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+,13-,14-,15-,16-,17?,18+,19+,20+/m1/s1	O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4COC(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O				cas	139307-11-2;	;kegg	G01127;	;pmid	21574404	18980579;	;formula	C20H34O17
chebi:60078				4-O-feruloyl-D-quinate		InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/p-1/b5-3+/t11-,12-,15-,17+/m1/s1	367.32740	VTMFDSJJVNQXLT-KSQYBWRXSA-M	COc1cc(ccc1O)\\C=C\\C(=O)O[C@H]1[C@H](O)C[C@@](O)(C[C@H]1O)C([O-])=O	4-O-feruloyl-D-quinate	C17H19O9	(1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylate	4-O-feruloyl-D-quinate anion		chebi:36059		formula	C17H19O9
chebi:115846				N-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C	InChI=1S/C22H33N3O5/c1-7-21(27)23-17-8-9-19-18(10-17)22(28)24(5)12-20(29-6)14(2)11-25(16(4)26)15(3)13-30-19/h8-10,14-15,20H,7,11-13H2,1-6H3,(H,23,27)/t14-,15-,20-/m0/s1	C22H33N3O5	CNRVBXYBTSVRFK-AVYPCKFXSA-N	419.515		chebi:24995		lincs	LSM-27303;	;formula	C22H33N3O5
chebi:64384				thiosultap disodium		Sha chong shuang	QSOHVSNIQHGFJU-UHFFFAOYSA-L	InChI=1S/C5H13NO6S4.2Na/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12;;/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2	C5H11NNa2O6S4	Disodium S,S'-(2-dimethylamino-1,3-propanediyl)bis(thiosulfate)	disodium S,S'-[2-(dimethylamino)propane-1,3-diyl] disulfurothioate	355.38300	[Na+].[Na+].CN(C)C(CSS([O-])(=O)=O)CSS([O-])(=O)=O	thiosultap-sodium				cas	52207-48-4;	;reaxys	11322124;	;pmid	20725716;	;formula	C5H11NNa2O6S4;	;cba	339034
chebi:123987				1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		KAHNNCGHTWSOBA-RWJVBYDYSA-N	554.722	C31H46N4O5	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3	InChI=1S/C31H46N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,36H,10-12,17,19-21H2,1-6H3,(H,32,38)/t22-,23-,24-,29-/m1/s1		chebi:24995		lincs	LSM-35429;	;formula	C31H46N4O5
chebi:57313				(2R)-2-methylacyl-CoA(4-)		818.55800	C[C@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(2R)-2-methylacyl-CoA	C24H35N7O17P3SR		chebi:58342		formula	C24H35N7O17P3SR
chebi:82972				3alpha-hydroxy-3,5-dihydromonacolin L acid		C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H](C)[C@H](O)C=C2C1	InChI=1S/C19H32O5/c1-11-3-5-17-13(7-11)8-18(22)12(2)16(17)6-4-14(20)9-15(21)10-19(23)24/h8,11-12,14-18,20-22H,3-7,9-10H2,1-2H3,(H,23,24)/t11-,12-,14-,15-,16+,17+,18-/m1/s1	340.45440	C19H32O5	MRKCPMGQBNMKTA-GBRHIFDWSA-N	(3R,5R)-3,5-dihydroxy-7-[(1R,2R,3S,6R,8aR)-3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]heptanoic acid		chebi:35868		pmid	2276977	21495633	2921224;	;formula	C19H32O5
chebi:82810				N-palmitoylhexadecasphinganine		N-palmitoylhexadecadihydrosphingosine	N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]hexadecanamide	InChI=1S/C32H65NO3/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-32(36)33-30(29-34)31(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h30-31,34-35H,3-29H2,1-2H3,(H,33,36)/t30-,31+/m0/s1	N-hexadecanoylhexadecasphinganine	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCC	N-palmitoyl-C16-DHS	Cer(d16:0/16:0)	C32H65NO3	N-palmitoyl-C16-sphinganine	Palmitamidohexadecanediol	511.86340	GFUGOEQVSHGJMI-IOWSJCHKSA-N		chebi:82881		cas	190381-46-5;	;formula	C32H65NO3
chebi:100585				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		InChI=1S/C24H37N3O6S/c1-16-13-27(34(5,30)31)17(2)15-33-21-12-19(25-23(28)18-8-6-7-9-18)10-11-20(21)24(29)26(3)14-22(16)32-4/h10-12,16-18,22H,6-9,13-15H2,1-5H3,(H,25,28)/t16-,17+,22+/m1/s1	495.634	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C	C24H37N3O6S	LHVPUDAVHZTECS-JLHGSKIFSA-N		chebi:24995		lincs	LSM-11959;	;formula	C24H37N3O6S
chebi:63289				3-O-(alpha-L-oleandrosyl)erythronolide B		3-L-oleandrosyl-erythronolide B	(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-6,7,12-trihydroxy-4-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione	546.69060	C28H50O10	(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-4,6,7,12-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxooxacyclotetradecan-4-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside	JAQMVBAAUKSWIW-DDRSCQIDSA-N	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C	L-oleandrosyl-erythronolide B	InChI=1S/C28H50O10/c1-10-19-14(3)23(30)15(4)22(29)13(2)12-28(8,34)26(32)16(5)25(17(6)27(33)37-19)38-21-11-20(35-9)24(31)18(7)36-21/h13-21,23-26,30-32,34H,10-12H2,1-9H3/t13-,14+,15+,16+,17-,18+,19-,20+,21+,23+,24+,25+,26-,28-/m1/s1	3-O-(alpha-L-oleandrosyl)erythronolide B		chebi:25106		pmid	11514520	10770761;	;formula	C28H50O10
chebi:30437				thallane		thallane	[H][Tl]([H])[H]	H3Tl	InChI=1S/Tl.3H	thallium trihydride	TlH3	trihydridothallium	[TlH3]	207.40712	NWUWMQRSDSSETA-UHFFFAOYSA-N				gmelin	362119;	;formula	H3Tl
chebi:76223				5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid		InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)	255.26860	5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid	C15H13NO3	OZWKMVRBQXNZKK-UHFFFAOYSA-N	OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1		chebi:76224	chebi:33709	chebi:25384		lincs	LSM-1526;	;formula	C15H13NO3
chebi:67235				conduritol epoxide		162.14060	OC1C(O)C(O)C2OC2C1O	7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol	InChI=1S/C6H10O5/c7-1-2(8)4(10)6-5(11-6)3(1)9/h1-10H	C6H10O5	ZHMWOVGZCINIHW-UHFFFAOYSA-N		chebi:32955		formula	C6H10O5
chebi:72025				N-octacosanoylicosasphinganine		DHC-A 20:0/28:0	Cer(d20:0/28:0)	N-[(2S,3R)-1,3-dihydroxyicosan-2-yl]octacosanamide	C48H97NO3	DJMNQVWMLYMQIC-KBRGEABDSA-N	736.28870	N-octacosanoyleicosasphinganine	InChI=1S/C48H97NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-48(52)49-46(45-50)47(51)43-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h46-47,50-51H,3-45H2,1-2H3,(H,49,52)/t46-,47+/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC		chebi:71984		formula	C48H97NO3
chebi:109110				2-[2-[bis(4-methoxyphenyl)methylidene]hydrazinyl]benzoic acid		InChI=1S/C22H20N2O4/c1-27-17-11-7-15(8-12-17)21(16-9-13-18(28-2)14-10-16)24-23-20-6-4-3-5-19(20)22(25)26/h3-14,23H,1-2H3,(H,25,26)	376.406	C22H20N2O4	COC1=CC=C(C=C1)C(=NNC2=CC=CC=C2C(=O)O)C3=CC=C(C=C3)OC	UCMMLUOVWVNVDJ-UHFFFAOYSA-N				lincs	LSM-20508;	;formula	C22H20N2O4
chebi:38885				6-hydroxy-2-phenylpyridazin-3-one		188.18270	InChI=1S/C10H8N2O2/c13-9-6-7-10(14)12(11-9)8-4-2-1-3-5-8/h1-7H,(H,11,13)	KJEBAQNNTMWJJI-UHFFFAOYSA-N	6-hydroxy-2-phenylpyridazin-3(2H)-one	Oc1ccc(=O)n(n1)-c1ccccc1	C10H8N2O2				beilstein	744349;	;formula	C10H8N2O2
chebi:120754				N-(4-ethoxyphenyl)-2-(hydroxymethyl)benzamide		ARAJZPPGAUPOAZ-UHFFFAOYSA-N	InChI=1S/C16H17NO3/c1-2-20-14-9-7-13(8-10-14)17-16(19)15-6-4-3-5-12(15)11-18/h3-10,18H,2,11H2,1H3,(H,17,19)	CCOC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2CO	271.312	C16H17NO3		chebi:22702		lincs	LSM-32196;	;formula	C16H17NO3
chebi:1235				2-methoxy-6-(all-trans-octaprenyl)phenol		2-Octaprenyl-6-methoxyphenol	C47H72O2	6-methoxy-2-octaprenylphenol	2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol	2-methoxy-6-(all-trans-octaprenyl)phenol	669.075		chebi:62731		kegg	C05812;	;pmid	8703953	10419476;	;formula	C47H72O2;	;metacyc	2-OCTAPRENYL-6-METHOXYPHENOL
chebi:107573				2-(4-benzoylphenoxy)-N-(4-methylcyclohexyl)acetamide		C22H25NO3	InChI=1S/C22H25NO3/c1-16-7-11-19(12-8-16)23-21(24)15-26-20-13-9-18(10-14-20)22(25)17-5-3-2-4-6-17/h2-6,9-10,13-14,16,19H,7-8,11-12,15H2,1H3,(H,23,24)	351.440	SQUICWHZPHIFGR-UHFFFAOYSA-N	CC1CCC(CC1)NC(=O)COC2=CC=C(C=C2)C(=O)C3=CC=CC=C3		chebi:22726		lincs	LSM-18929;	;formula	C22H25NO3
chebi:128440				N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-[4-(2-thiazolyl)phenyl]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@@H]1CN(C)CC5=CC=C(C=C5)C(=O)NC6=CC=CC=C6N)[C@H](C)CO	C40H42N6O5S	InChI=1S/C40H42N6O5S/c1-25-21-46(26(2)24-47)40(50)31-7-6-10-34(44-38(49)29-15-17-30(18-16-29)39-42-19-20-52-39)36(31)51-35(25)23-45(3)22-27-11-13-28(14-12-27)37(48)43-33-9-5-4-8-32(33)41/h4-20,25-26,35,47H,21-24,41H2,1-3H3,(H,43,48)(H,44,49)/t25-,26-,35-/m1/s1	UIWHTZIAIXNFGN-AZAGJHQNSA-N	718.866		chebi:22702		lincs	LSM-39995;	;formula	C40H42N6O5S
chebi:61938				gamma-carboxy-L-glutamic acid zwitterion(2-)		189.12290	(3S)-3-ammonio-1,1,3-propanetricarboxylate	UHBYWPGGCSDKFX-VKHMYHEASA-L	InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/p-2/t3-/m0/s1	[NH3+][C@@H](CC(C([O-])=O)C([O-])=O)C([O-])=O	(3S)-3-ammoniopropane-1,1,3-tricarboxylate	C6H7NO6		chebi:27092		formula	C6H7NO6
chebi:115221				1-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		InChI=1S/C26H34N4O5/c1-17-14-30(19(3)31)18(2)16-35-23-12-11-21(28-26(33)27-20-9-7-6-8-10-20)13-22(23)25(32)29(4)15-24(17)34-5/h6-13,17-18,24H,14-16H2,1-5H3,(H2,27,28,33)/t17-,18-,24-/m0/s1	CIVNAWRIQAGZDO-XFAGBWLFSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	482.573	C26H34N4O5		chebi:24995		lincs	LSM-26679;	;formula	C26H34N4O5
chebi:8253				Pithecolobine		InChI=1S/C22H46N4O/c1-2-3-4-5-6-7-8-13-21-20-22(27)26-19-12-17-24-15-10-9-14-23-16-11-18-25-21/h21,23-25H,2-20H2,1H3,(H,26,27)	382.628	QEGMJRQKNQFEEZ-UHFFFAOYSA-N	C22H46N4O	Pithecolobine	CCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1		chebi:24995		cas	22368-82-7;	;kegg	C10611;	;knapsack	C00002357;	;formula	C22H46N4O
chebi:78636				vitexin 2''-O-beta-L-rhamnoside(1-)		577.51130	vitexin 2''-O-beta-L-rhamnoside	(1S)-1,5-anhydro-2-O-(6-deoxy-beta-L-mannopyranosyl)-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-oxido-4-oxo-4H-chromen-8-yl]-D-glucitol	InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/p-1/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27+/m0/s1	LYGPBZVKGHHTIE-JZUNINQASA-M	C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O	C27H29O14				pmid	6705789;	;formula	C27H29O14;	;metacyc	VITEXIN-2-O-B-L-RHAMNOSIDE
chebi:59773		chebi:107725		cromoglycic acid		468.36650	cromoglicic acid	Cromoglicic acid	5-[3-(2-carboxy-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy]-4-oxo-4H-2-chromenecarboxylic acid	5,5'-[(2-hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-chromene-2-carboxylic acid)	InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)	acido cromoglicico	Cromolyn	IMZMKUWMOSJXDT-UHFFFAOYSA-N	C23H16O11	acide cromoglicique	OC(COc1cccc2oc(cc(=O)c12)C(O)=O)COc1cccc2oc(cc(=O)c12)C(O)=O	acidum cromoglicicum		chebi:35692		beilstein	1336926;	;lincs	LSM-5370;	;kegg	C06928	D07753;	;hmdb	HMDB15138;	;formula	C23H16O11;	;patent	NL6603997	US3419578;	;cas	16110-51-3;	;drugbank	DB01003;	;pmid	3927266	6401928	4203381	6153130	6784269	6787851;	;reaxys	1336926
chebi:70959				3-methylhistidine		2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid	InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)	Cn1cncc1CC(N)C(O)=O	3-methylhistidine	169.18110	C7H11N3O2	JDHILDINMRGULE-UHFFFAOYSA-N	3-methyl-DL-histidine		chebi:24599	chebi:83925		pmid	22770225	24681531	24009031;	;formula	C7H11N3O2;	;reaxys	83652
chebi:89489				7C-aglycone		6-(1,4-Dihydro-3-methyl-1,4-dioxo-2-naphthalenyl)-4-methyl- 4-Hexenoate	BCNIZSHMXASUGF-XFFZJAGNSA-N	298.334	(4Z)-4-methyl-6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hex-4-enoic acid	C(CC/C(=C\\CC=1C(C=2C=CC=CC2C(C1C)=O)=O)/C)(=O)O	2-Methyl-3-(5'-carboxy-3'-methyl-2'-pentenyl)-1,4-naphthoquinone	6-(1,4-Dihydro-3-methyl-1,4-dioxo-2-naphthalenyl)-4-methyl- 4-Hexenoic acid	InChI=1S/C18H18O4/c1-11(8-10-16(19)20)7-9-13-12(2)17(21)14-5-3-4-6-15(14)18(13)22/h3-7H,8-10H2,1-2H3,(H,19,20)/b11-7-	C18H18O4		chebi:132142	chebi:25384		cas	51732-61-7;	;hmdb	HMDB04808;	;pmid	17585028	15722567	4833371	7306367;	;formula	C18H18O4
chebi:121787				2-(2-methylphenoxy)-N-(2-pyridinylmethylideneamino)acetamide		InChI=1S/C15H15N3O2/c1-12-6-2-3-8-14(12)20-11-15(19)18-17-10-13-7-4-5-9-16-13/h2-10H,11H2,1H3,(H,18,19)	NMOVELUNTQSILU-UHFFFAOYSA-N	CC1=CC=CC=C1OCC(=O)NN=CC2=CC=CC=N2	C15H15N3O2	269.299		chebi:35618		lincs	LSM-33230;	;formula	C15H15N3O2
chebi:79920				trans-2-Phenylcyclopropanecarboxylic acid		InChI=1S/C10H10O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)/t8-,9+/m0/s1	162.18520	AHDDRJBFJBDEPW-DTWKUNHWSA-N	C10H10O2	OC(=O)[C@@H]1C[C@H]1c1ccccc1				cas	939-90-2;	;kegg	C15419;	;formula	C10H10O2
chebi:71312				bis(molybdopterin guanine dinucleotide)molybdenum(4-)		SGPUIEVIARDFJO-DGAVOGEZSA-F	1568.99000	C40H44MoN20O26P4S4	InChI=1S/2C20H26N10O13P2S2.Mo/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;/h2*3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);/q;;+4/p-8/t2*4-,5-,6+,9-,10-,17-,18-;/m11./s1	[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo]3(SC4=C(S3)[C@]3([H])Nc5c(N[C@]3([H])O[C@@H]4COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)nc(N)[nH]c5=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c1nc(N)[nH]c3=O)O2	bis(molybdopterin guanine dinucleotide)molybdenum	bis{5'-O-[{[{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosinato(4-)}molybdate(4-)				formula	C40H44MoN20O26P4S4
chebi:34324				3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene		InChI=1S/C16H22BrN3O7S/c17-8-1-3-12(11(21)5-8)28-7-10(15(25)19-6-14(23)24)20-13(22)4-2-9(18)16(26)27/h1,3,5,9-12,21H,2,4,6-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t9-,10-,11?,12?/m0/s1	WIPMNDWTVDZAHE-JYBOHDQNSA-N	C16H22BrN3O7S	480.332	3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene	N[C@@H](CCC(=O)N[C@@H](CSC1C=CC(Br)=CC1O)C(=O)NCC(O)=O)C(O)=O		chebi:16670		kegg	C14847;	;formula	C16H22BrN3O7S
chebi:72626				N-glycoloyl-beta-D-glucosamine		beta-GlcN(Gc)	KSWRTSFNOKOHBE-PNAXYBNRSA-N	OC[C@H]1O[C@@H](O)[C@H](NC(=O)CO)[C@@H](O)[C@@H]1O	C8H15NO7	2-deoxy-2-(glycoloylamino)-beta-D-glucopyranose	237.20720	GlcN(Gc)beta	N-glycoloyl-beta-D-glucosamine	InChI=1S/C8H15NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/t3-,5-,6-,7-,8-/m1/s1				kegg	C03146;	;pmid	19443021	25568069;	;formula	C8H15NO7
chebi:131287				N-[[5-(1H-benzimidazol-2-yl)-2-chloroanilino]-sulfanylidenemethyl]-2,6-dimethoxybenzamide		C23H19ClN4O3S	InChI=1S/C23H19ClN4O3S/c1-30-18-8-5-9-19(31-2)20(18)22(29)28-23(32)27-17-12-13(10-11-14(17)24)21-25-15-6-3-4-7-16(15)26-21/h3-12H,1-2H3,(H,25,26)(H2,27,28,29,32)	COC1=C(C(=CC=C1)OC)C(=O)NC(=S)NC2=C(C=CC(=C2)C3=NC4=CC=CC=C4N3)Cl	XEYZCRMGWIHVAN-UHFFFAOYSA-N	466.942				lincs	LSM-28261;	;formula	C23H19ClN4O3S
chebi:113846				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		490.574	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	WMAXTMTUHGJOAC-ZOCZFRKYSA-N	InChI=1S/C23H30N4O6S/c1-15-12-27(16(2)14-28)23(30)19-11-18(25-22(29)17-7-9-24-10-8-17)5-6-20(19)33-21(15)13-26(3)34(4,31)32/h5-11,15-16,21,28H,12-14H2,1-4H3,(H,25,29)/t15-,16-,21+/m1/s1	C23H30N4O6S		chebi:25529		lincs	LSM-25278;	;formula	C23H30N4O6S
chebi:103651				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	InChI=1S/C34H45N5O5/c1-24-20-39(25(2)23-40)34(42)30-19-29(37-33(41)28-12-16-36-17-13-28)8-9-31(30)44-26(3)7-5-6-18-43-32(24)22-38(4)21-27-10-14-35-15-11-27/h8-17,19,24-26,32,40H,5-7,18,20-23H2,1-4H3,(H,37,41)/t24-,25-,26+,32-/m1/s1	C34H45N5O5	603.753	ZCWFLIQXFDCFQH-UOJGMACNSA-N		chebi:24995		lincs	LSM-14995;	;formula	C34H45N5O5
chebi:69574				epi-Calyxin H		COc1cc(O)c([C@H](\\C=C\\C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)\\C=C\\c1ccc(O)cc1	C35H34O7	566.64030	VIHJUBYCOAJPQW-ZNXDDXSSSA-N	InChI=1S/C35H34O7/c1-42-32-22-31(40)33(35(41)34(32)30(39)21-13-24-11-17-27(37)18-12-24)29(25-14-19-28(38)20-15-25)9-5-8-26(36)16-10-23-6-3-2-4-7-23/h2-7,9,11-15,17-22,26,29,36-38,40-41H,8,10,16H2,1H3/b9-5+,21-13+/t26-,29-/m1/s1	(E)-1-[2,4-dihydroxy-3-[(E,1R,5S)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-2-enyl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one				pmid	21942765;	;formula	C35H34O7
chebi:116355				3-methyl-1,3-benzoxazole-2-thione		165.214	C8H7NOS	InChI=1S/C8H7NOS/c1-9-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3	CN1C2=CC=CC=C2OC1=S	VMOIPIVQHVFUFO-UHFFFAOYSA-N				lincs	LSM-27809;	;formula	C8H7NOS
chebi:113033				N,N,4-trimethyl-2-[[(5-methyl-2-furanyl)-oxomethyl]amino]-5-thiazolecarboxamide		CC1=CC=C(O1)C(=O)NC2=NC(=C(S2)C(=O)N(C)C)C	UMAYKDKVZMIMIQ-UHFFFAOYSA-N	InChI=1S/C13H15N3O3S/c1-7-5-6-9(19-7)11(17)15-13-14-8(2)10(20-13)12(18)16(3)4/h5-6H,1-4H3,(H,14,15,17)	C13H15N3O3S	293.343				lincs	LSM-24443;	;formula	C13H15N3O3S
chebi:2568				Alexine		AIQMLBKBQCVDEY-DWOUCZDBSA-N	C8H15NO4	InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6+,7-,8-/m1/s1	Alexine	189.209	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H]2[C@@H](O)CCN12				cas	116174-63-1;	;kegg	C10124;	;knapsack	C00002013;	;formula	C8H15NO4
chebi:126052				LSM-37619		SIKDHOKQDYTFIP-HTZLVSCSSA-N	377.437	InChI=1S/C22H23N3O3/c1-2-3-14-4-6-15(7-5-14)21-17-11-23-12-18(21)25(17)22(26)24-16-8-9-19-20(10-16)28-13-27-19/h2-10,17-18,21,23H,11-13H2,1H3,(H,24,26)/t17-,18+,21?	C22H23N3O3	CC=CC1=CC=C(C=C1)C2[C@H]3CNC[C@@H]2N3C(=O)NC4=CC5=C(C=C4)OCO5				lincs	LSM-37619;	;formula	C22H23N3O3
chebi:41480		chebi:65177		N-cyclohexyl-N'-(4-iodophenyl)urea		N-cyclohexyl-N'-(p-iodophenyl)urea	C13H17IN2O	CIU	InChI=1S/C13H17IN2O/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,17)	Ic1ccc(NC(=O)NC2CCCCC2)cc1	N-CYCLOHEXYL-N'-(4-IODOPHENYL)UREA	344.19130	AQTBUVAFYDVTFD-UHFFFAOYSA-N	1-cyclohexyl-3-(4-iodophenyl)urea	1-cyclohexyl-3-(p-iodophenyl)urea				pdbechem	CIU;	;reaxys	3310632;	;formula	C13H17IN2O;	;pmid	15096040	12620084
chebi:31290				Bisibuthiamine		C32H46N8O6S2	702.891	CKHJPWQVLKHBIH-GPAWKIAZSA-N	CC(C)C(=O)OCC\\C(SS\\C(CCOC(=O)C(C)C)=C(/C)N(Cc1cnc(C)nc1N)C=O)=C(\\C)N(Cc1cnc(C)nc1N)C=O	Bisibuthiamine	Sulbutiamine	InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21+,28-22+				cas	3286-46-2;	;kegg	D01319	C12750;	;formula	C32H46N8O6S2
chebi:117715				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC	C28H41N3O6S	547.709	InChI=1S/C28H41N3O6S/c1-20-18-31(21(2)19-32)28(33)25-16-23(30-38(34,35)24-11-6-5-7-12-24)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-29-4/h5-7,11-14,16,20-22,27,29-30,32H,8-10,15,17-19H2,1-4H3/t20-,21-,22+,27+/m0/s1	JLURSCHFCUHCJF-HCUOBIAZSA-N		chebi:24995		lincs	LSM-29164;	;formula	C28H41N3O6S
chebi:72828				1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)	509.59040	C24H46O9P	(2S)-2,3-dihydroxypropyl (2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate	FQQQKGAFQIIGLQ-SNZQZGEVSA-M	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO	1-oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	PG(18:1(9Z)/0:0)	InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/p-1/b10-9-/t22-,23+/m0/s1		chebi:64840		formula	C24H46O9P
chebi:16320		chebi:18661	chebi:320	chebi:10981		(R)-3-aminoisobutyric acid		(R)-3-Amino-2-methylpropanoate	C4H9NO2	D-3-Amino-isobutanoate	(R)-3-amino-2-methylpropanoate	103.11980	C[C@H](CN)C(O)=O	QCHPKSFMDHPSNR-GSVOUGTGSA-N	(2R)-3-amino-2-methylpropanoic acid	InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1	(R)-beta-aminoisobutyric acid		chebi:27389		beilstein	1720957;	;kegg	C01205;	;reaxys	1720957;	;formula	C4H9NO2
chebi:66725				Panduratin A		InChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(18-8-6-5-7-9-18)24(20)26(29)25-22(27)14-19(30-4)15-23(25)28/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3/t20-,21+,24-/m1/s1	(2,6-dihydroxy-4-methoxyphenyl)[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-en-1-yl)-6-phenylcyclohex-3-en-1-yl]methanone	C26H30O4	LYDZCXVWCFJAKQ-ZFGGDYGUSA-N	406.51400	COc1cc(O)c(C(=O)[C@@H]2[C@H](CC=C(C)C)C(C)=CC[C@H]2c2ccccc2)c(O)c1				pmid	15930750;	;formula	C26H30O4
chebi:62260				alpha-D-Glcp-(1->4)-alpha-D-GalpNAc-(1->2)-alpha-DD-Hepp-(1->6)-alpha-D-GlcpN		C27H48N2O21	alpha-Glc-(1->4)-alpha-GalNAc-(1->2)-alpha-ddHep-(1->6)-alpha-GlcN	alpha-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->2)-D-glycero-alpha-D-manno-heptopyranosyl-(1->6)-2-amino-2-deoxy-alpha-D-glucopyranose	736.67080	[H][C@@]1(O[C@H](OC[C@H]2O[C@H](O)[C@H](N)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O)[C@H](O)CO	alpha-D-glucosyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->2)-D-glycero-alpha-D-manno-heptosyl-(1->6)-alpha-D-glucosamine	AQRWJNIMKMVVAR-LYRVSOKJSA-N	InChI=1S/C27H48N2O21/c1-6(33)29-12-16(38)22(49-26-20(42)17(39)13(35)8(3-31)46-26)9(4-32)47-25(12)50-23-19(41)18(40)21(7(34)2-30)48-27(23)44-5-10-14(36)15(37)11(28)24(43)45-10/h7-27,30-32,34-43H,2-5,28H2,1H3,(H,29,33)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22+,23+,24+,25-,26-,27+/m1/s1				pmid	21060898;	;formula	C27H48N2O21
chebi:104573				4-(dimethylamino)-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	XJLXIOLTLBOFKC-TZKYFUQOSA-N	C29H50N4O7S	InChI=1S/C29H50N4O7S/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-28(35)12-10-15-31(4)5)13-14-26(25)40-23(3)11-8-9-16-39-27(21)19-32(6)41(7,37)38/h13-14,17,21-23,27,34H,8-12,15-16,18-20H2,1-7H3,(H,30,35)/t21-,22-,23+,27-/m0/s1	598.797		chebi:24995		lincs	LSM-15937;	;formula	C29H50N4O7S
chebi:109176				7-amino-2-methyl-3-phenyl-6-pyrazolo[1,5-a]pyrimidinecarbonitrile		249.271	XAFYBKNNHLDYKS-UHFFFAOYSA-N	InChI=1S/C14H11N5/c1-9-12(10-5-3-2-4-6-10)14-17-8-11(7-15)13(16)19(14)18-9/h2-6,8H,16H2,1H3	CC1=NN2C(=C(C=NC2=C1C3=CC=CC=C3)C#N)N	C14H11N5				lincs	LSM-20573;	;formula	C14H11N5
chebi:71977				surfactin B		[H][C@@]1(CCCCCCCCC(C)C)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1	1022.31800	3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-25-(9-methyldecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid	InChI=1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1	C52H91N7O13	DDULCZLFAKVKJB-JIXKVBNCSA-N		chebi:35213	chebi:63944	chebi:25061		formula	C52H91N7O13
chebi:119706				4-[(4S,5R)-5-[[[(2-fluoroanilino)-oxomethyl]-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		InChI=1S/C31H37FN4O6S/c1-20-17-36(21(2)19-37)43(40,41)29-15-14-24(22-10-12-23(13-11-22)30(38)34(3)4)16-27(29)42-28(20)18-35(5)31(39)33-26-9-7-6-8-25(26)32/h6-16,20-21,28,37H,17-19H2,1-5H3,(H,33,39)/t20-,21-,28-/m0/s1	CBIJUIOTIYQLMH-CZBREUMFSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4F)[C@@H](C)CO	C31H37FN4O6S	612.714				lincs	LSM-31151;	;formula	C31H37FN4O6S
chebi:5191				Fumaricine		COc1cc2CCN(C)[C@]3(Cc4ccc5OCOc5c4[C@@H]3O)c2cc1OC	369.412	Fumaricine	QDNMFIYGVRUVCE-LEWJYISDSA-N	InChI=1S/C21H23NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9,20,23H,6-7,10-11H2,1-3H3/t20-,21+/m0/s1	C21H23NO5				cas	24181-77-9;	;kegg	C09444;	;knapsack	C00001859;	;formula	C21H23NO5
chebi:106412				1-(4-chlorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C	XXTDQFHOFKGJNQ-MCFFVMPBSA-N	474.981	C24H31ClN4O4	InChI=1S/C24H31ClN4O4/c1-15-12-26-16(2)14-33-21-10-9-19(11-20(21)23(30)29(3)13-22(15)32-4)28-24(31)27-18-7-5-17(25)6-8-18/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16-,22+/m1/s1		chebi:24995		lincs	LSM-17771;	;formula	C24H31ClN4O4
chebi:118717				N-[(2S,3R,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		NAYAIYZQZRPBRZ-KFKAGJAMSA-N	C21H21Cl2N3O4	C1=CC(=CN=C1)C(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	InChI=1S/C21H21Cl2N3O4/c22-16-5-3-13(8-17(16)23)10-25-20(28)9-15-4-6-18(19(12-27)30-15)26-21(29)14-2-1-7-24-11-14/h1-8,11,15,18-19,27H,9-10,12H2,(H,25,28)(H,26,29)/t15-,18+,19+/m0/s1	450.316		chebi:25529		lincs	LSM-30166;	;formula	C21H21Cl2N3O4
chebi:57421				(2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate		CZRJNVJQSPMQTQ-XKLQKUTNSA-M	InChI=1S/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/p-1/b12-7+,13-11+/t14-,16+/m1/s1	CC[C@]1(C)O[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\C([O-])=O	C16H25O3	265.36790	juvenile hormone II carboxylate	(2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate		chebi:35757		formula	C16H25O3
chebi:27742		chebi:14307	chebi:5345	chebi:24239		gibberellin A20		InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1	(1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid	OXFPYCSNYOFUCH-KQBHUUJHSA-N	7alpha-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid	Gibberellin 20	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O	C19H24O5	Gibberellin A20	332.39090	GA20		chebi:20858	chebi:25000	chebi:38305		kegg	C02035;	;formula	C19H24O5;	;lipid_maps_instance	LMPR0104170004;	;cas	19143-87-4;	;pmid	24858937	24458818	24100624;	;knapsack	C00000020;	;reaxys	8732051
chebi:69528				4-epihederagenin		PGOYMURMZNDHNS-YGUUOLNVSA-N	C30H48O4	472.69970	3beta,24-dihydroxyolean-12-en-28-oic acid	InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27+,28+,29+,30-/m0/s1	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O		chebi:35972		reaxys	2711856;	;formula	C30H48O4;	;pmid	21973054	20387830
chebi:115470				1-[[1-oxo-2-[[5-(phenylmethylthio)-1,3,4-thiadiazol-2-yl]thio]ethyl]amino]-3-phenylthiourea		GABPKGOYNYEOQW-UHFFFAOYSA-N	447.625	C1=CC=C(C=C1)CSC2=NN=C(S2)SCC(=O)NNC(=S)NC3=CC=CC=C3	C18H17N5OS4	InChI=1S/C18H17N5OS4/c24-15(20-21-16(25)19-14-9-5-2-6-10-14)12-27-18-23-22-17(28-18)26-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,20,24)(H2,19,21,25)		chebi:35683		lincs	LSM-26927;	;formula	C18H17N5OS4
chebi:89225				DG(18:1(9Z)/18:3(6Z,9Z,12Z)/0:0)		Diacylglycerol(18:1w9/18:3w6)	Diacylglycerol(36:4)	DAG(18:1w9/18:3w6)	DAG(18:1n9/18:3n6)	DG(36:4)	1-Oleoyl-2-g-linolenoyl-sn-glycerol	Diacylglycerol(18:1/18:3)	DG(18:1n9/18:3n6)	C39H68O5	(2S)-1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate	Diacylglycerol	Diglyceride	616.956	DG(18:1/18:3)	DAG(36:4)	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,24,26,37,40H,3-11,13,15-16,21-23,25,27-36H2,1-2H3/b14-12-,19-17-,20-18-,26-24-/t37-/m0/s1	DAG(18:1/18:3)	MMKHFCYHSNLQRO-MICHFLGGSA-N	DG(18:1w9/18:3w6)	1-Oleoyl-2-gamma-linolenoyl-sn-glycerol	Diacylglycerol(18:1n9/18:3n6)	O(C[C@](CO)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])C(CCCCCCC/C=C\\CCCCCCCC)=O		chebi:18035		hmdb	HMDB07220;	;pmid	20671299;	;formula	C39H68O5
chebi:57384				malonyl-CoA(5-)		malonyl-CoA	LTYOQGRJFJAKNA-DVVLENMVSA-I	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxylatoacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([O-])=O	C24H33N7O19P3S	848.54100	InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/p-5/t12-,17-,18-,19+,23-/m1/s1				formula	C24H33N7O19P3S
chebi:118444				1-[(2S,3S,6S)-6-[2-(4-cyclohexyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(3,4-dichlorophenyl)urea		C1CCC(CC1)C2=CN(N=N2)CC[C@@H]3CC[C@@H]([C@H](O3)CO)NC(=O)NC4=CC(=C(C=C4)Cl)Cl	UESSXGKYQCVSOE-RBDMOPTHSA-N	496.431	InChI=1S/C23H31Cl2N5O3/c24-18-8-6-16(12-19(18)25)26-23(32)27-20-9-7-17(33-22(20)14-31)10-11-30-13-21(28-29-30)15-4-2-1-3-5-15/h6,8,12-13,15,17,20,22,31H,1-5,7,9-11,14H2,(H2,26,27,32)/t17-,20-,22+/m0/s1	C23H31Cl2N5O3				lincs	LSM-29893;	;formula	C23H31Cl2N5O3
chebi:59216				beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp		beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc	beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	707.62960	GA1 carbohydrate moiety	C26H45NO21	HCXIEPLIUZXCMD-KKFLNDMKSA-N	CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO	O-(beta-D-galactopyranosyl)-(1->3)-O-(2-acetamido-2-desoxy-beta-D-galactopyranosyl)-(1->4)-O-(beta-D-galactopyranosyl)-(1->4)-beta-D-glucopyranose	Galb1-3GalNAcb1-4Galb1-4Glcb	InChI=1S/C26H45NO21/c1-6(32)27-11-22(48-25-18(39)14(35)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)46-21-10(5-31)45-26(19(40)16(21)37)47-20-9(4-30)42-23(41)17(38)15(20)36/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18-,19-,20-,21+,22-,23-,24+,25+,26+/m1/s1	Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta		chebi:132814		beilstein	5721191;	;pmid	19443021	11854201	25568069;	;formula	C26H45NO21
chebi:71074				N-2-hydroxyheptadecatetraenoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	474.60810	C40H69NO9	1-O-beta-D-glucosyl-N-2-hydroxyheptadecatetraenoyl-15-methylhexadecasphing-4-enine		chebi:70815		formula	C40H69NO9
chebi:17103		chebi:21527	chebi:12565	chebi:21525	chebi:7130	chebi:12457		N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide		Ceramidetrihexoside	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O	C39H69N2O18R	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	Lc3Cer	beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide	N-Acetyl-D-glucosaminyl-1,3-beta-D-galactocyl-1,4-beta-glucosyl-1,1'-beta-ceramide	beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-N-acylsphing-4-enine	Ceramidetrisaccharide	869.00230	N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide		chebi:36508		kegg	C04845	G00036;	;pmid	1528196	60462;	;formula	C39H69N2O18R
chebi:18105		chebi:20932	chebi:5173	chebi:12925	chebi:4121		keto-D-fructose 1-phosphate		ZKLLSNQJRLJIGT-UYFOZJQFSA-N	D-fructose 1-(dihydrogen phosphate)	D-Fructose 1-phosphate	InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5-,6-/m1/s1	260.13578	1-O-phosphono-D-fructose	C6H13O9P	[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O				kegg	C01094;	;hmdb	HMDB60467;	;formula	C6H13O9P;	;cas	15978-08-2;	;pmid	2078589	2197090	5246925	2996495;	;reaxys	1728987
chebi:101190				2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide		InChI=1S/C22H27N3O6S/c1-30-17-2-5-19(6-3-17)32(28,29)25-20-7-4-18(31-21(20)15-26)14-22(27)24-13-10-16-8-11-23-12-9-16/h2-9,11-12,18,20-21,25-26H,10,13-15H2,1H3,(H,24,27)/t18-,20-,21-/m0/s1	C22H27N3O6S	461.533	COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCCC3=CC=NC=C3	SKMIIEGWSYGYOW-JBACZVJFSA-N		chebi:35358		lincs	LSM-12559;	;formula	C22H27N3O6S
chebi:32387				alpha-linolenate		277.42166	C18H29O2	DTOSIQBPPRVQHS-PDBXOOCHSA-M	(9Z,12Z,15Z)-octadeca-9,12,15-trienoate	all-cis--9,12,15-octadecatrienoate	(9Z,12Z,15Z)-octadecatrienoate	linolenate	cis,cis,cis-9,12,15-octadecatrienoate	(9,12,15)-linolenate	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC([O-])=O	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-		chebi:133790		gmelin	377245;	;formula	C18H29O2
chebi:96940				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)[C@@H](C)CO	InChI=1S/C24H34F3N5O3/c1-17-12-31(18(2)15-33)23(34)8-5-9-32-21(11-28-29-32)16-35-22(17)14-30(3)13-19-6-4-7-20(10-19)24(25,26)27/h4,6-7,10-11,17-18,22,33H,5,8-9,12-16H2,1-3H3/t17-,18-,22-/m0/s1	C24H34F3N5O3	497.555	DXNYPMFBKGSJNE-SPEDKVCISA-N		chebi:24995		lincs	LSM-8319;	;formula	C24H34F3N5O3
chebi:16163		chebi:22040	chebi:41438	chebi:12745	chebi:8954		S-carboxymethyl-L-cysteine		carbocisteinum	Mucodyne	carbocisteina	carbocysteine	(R)-S-(carboxymethyl)cysteine	(L)-2-Amino-3-(carboxymethylthio)propionic acid	C5H9NO4S	N[C@@H](CSCC(O)=O)C(O)=O	carbocisteine	L-Carbocisteine	InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	GBFLZEXEOZUWRN-VKHMYHEASA-N	(2R)-2-amino-3-[(carboxymethyl)sulfanyl]propanoic acid	S-(carboxymethyl)-(R)-cysteine	S-carboxymethylcysteine	179.19530	L-3-((carboxymethyl)thio)alanine	S-(carboxymethyl)-L-cysteine	S-Carboxymethyl-L-cysteine		chebi:27532	chebi:83822		wikipedia	Carbocisteine;	;cas	638-23-3;	;pdbechem	CCS;	;kegg	C03727	D00175;	;hmdb	HMDB29415;	;gmelin	1043764;	;formula	C5H9NO4S;	;beilstein	1725012;	;metacyc	CPD-44;	;pmid	23728642	19126298	22497630;	;reaxys	1725012
chebi:66244				TMC-96		372.45650	InChI=1S/C18H32N2O6/c1-10(2)6-13(16(24)18(8-21)9-26-18)19-17(25)15(12(5)22)20-14(23)7-11(3)4/h10-13,15,21-22H,6-9H2,1-5H3,(H,19,25)(H,20,23)/t12-,13?,15+,18?/m1/s1	CC(C)CC(NC(=O)[C@@H](NC(=O)CC(C)C)[C@@H](C)O)C(=O)C1(CO)CO1	C18H32N2O6	CEWYDURMTVVVNH-QMOGDXDJSA-N	N-{1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl}-N(2)-(3-methylbutanoyl)-L-threoninamide		chebi:32955	chebi:15734	chebi:29347	chebi:35681	chebi:17087		pmid	10695669	10724010;	;formula	C18H32N2O6;	;reaxys	8508507
chebi:127452				cyclohexyl-[(2R,3R)-2-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone		C25H29N3O3	419.517	LLJZRPQVTFULKA-FCHUYYIVSA-N	C1CCC(CC1)C(=O)N2CC3(C2)[C@@H]([C@@H](N3C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5	InChI=1S/C25H29N3O3/c29-15-21-22(18-8-3-1-4-9-18)25(28(21)24(31)20-12-7-13-26-14-20)16-27(17-25)23(30)19-10-5-2-6-11-19/h1,3-4,7-9,12-14,19,21-22,29H,2,5-6,10-11,15-17H2/t21-,22+/m0/s1				lincs	LSM-39010;	;formula	C25H29N3O3
chebi:30635				molybdenum pentachloride		Cl5Mo	molybdenum(5+) chloride	molybdenum pentachloride	molybdenum(V) chloride	InChI=1S/5ClH.Mo/h5*1H;/q;;;;;+5/p-5	Cl[Mo](Cl)(Cl)(Cl)Cl	pentachloromolybdenum	[MoCl5]	273.20350	GICWIDZXWJGTCI-UHFFFAOYSA-I	pentachloridomolybdenum	MoCl5				cas	10241-05-1;	;gmelin	2604;	;molbase	309;	;formula	Cl5Mo
chebi:88489				DG(16:1(9Z)/20:4(5Z,8Z,11Z,14Z)/0:0)		1-Palmitoleoyl-2-arachidonoyl-sn-glycerol	Diacylglycerol	Diglyceride	C39H66O5	Diacylglycerol(16:1n7/20:4n6)	Diacylglycerol(16:1w7/20:4w6)	DG(36:5)	DAG(16:1n7/20:4n6)	(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	DAG(16:1/20:4)	DAG(16:1w7/20:4w6)	Diacylglycerol(36:5)	DAG(36:5)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	DG(16:1n7/20:4n6)	Diacylglycerol(16:1/20:4)	IVRNQYIPGILFPZ-SEKRGLSRSA-N	614.940	InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,26,28,37,40H,3-10,12,15,19,21,23-25,27,29-36H2,1-2H3/b13-11-,16-14-,18-17-,22-20-,28-26-/t37-/m0/s1	DG(16:1w7/20:4w6)	DG(16:1/20:4)		chebi:18035		hmdb	HMDB07141;	;pmid	20671299;	;formula	C39H66O5;	;metacyc	DIACYLGLYCEROL
chebi:107860				N-[[5-(1,3-benzothiazol-2-ylthio)-2-furanyl]methylideneamino]-2-(2-methylphenoxy)acetamide		QRIGMIDAYWJCJY-UHFFFAOYSA-N	InChI=1S/C21H17N3O3S2/c1-14-6-2-4-8-17(14)26-13-19(25)24-22-12-15-10-11-20(27-15)29-21-23-16-7-3-5-9-18(16)28-21/h2-12H,13H2,1H3,(H,24,25)	CC1=CC=CC=C1OCC(=O)NN=CC2=CC=C(O2)SC3=NC4=CC=CC=C4S3	C21H17N3O3S2	423.511		chebi:35683		lincs	LSM-19237;	;formula	C21H17N3O3S2
chebi:64				(+-)-Carnegine		Carnegine	COc1cc2CCN(C)[C@@H](C)c2cc1OC	HRSIPKSSEVRSPG-VIFPVBQESA-N	(+-)-Carnegine	InChI=1S/C13H19NO2/c1-9-11-8-13(16-4)12(15-3)7-10(11)5-6-14(9)2/h7-9H,5-6H2,1-4H3/t9-/m0/s1	221.296	C13H19NO2				cas	490-53-9;	;kegg	C09375;	;knapsack	C00001831;	;formula	C13H19NO2
chebi:43435				N-[(1R)-3-(4-hydroxyphenyl)-1-methylpropyl]-2-[2-phenyl-6-(2-piperidin-1-ylethoxy)-1H-indol-3-yl]acetamide		InChI=1S/C33H39N3O3/c1-24(10-11-25-12-14-27(37)15-13-25)34-32(38)23-30-29-17-16-28(39-21-20-36-18-6-3-7-19-36)22-31(29)35-33(30)26-8-4-2-5-9-26/h2,4-5,8-9,12-17,22,24,35,37H,3,6-7,10-11,18-21,23H2,1H3,(H,34,38)/t24-/m1/s1	[H]Oc1c([H])c([H])c(c([H])c1[H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])c1c(n([H])c2c([H])c(OC([H])([H])C([H])([H])N3C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])c([H])c([H])c12)-c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])[H]	C33H39N3O3	N-[(1R)-3-(4-hydroxyphenyl)-1-methylpropyl]-2-[2-phenyl-6-(2-piperidin-1-ylethoxy)-1H-indol-3-yl]acetamide	525.68118	N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-[2-PHENYL-6-(2-PIPERIDIN-1-YLETHOXY)-1H-INDOL-3-YL]ACETAMIDE	FACGWONUFWMXPN-XMMPIXPASA-N				pdbechem	IOG;	;formula	C33H39N3O3
chebi:79425				4,4a,5,6,7,8-Hexahydro-6-(p-hydroxyphenyl)-2(3H)-naphthalenone		C16H18O2	InChI=1S/C16H18O2/c17-15-6-3-11(4-7-15)12-1-2-14-10-16(18)8-5-13(14)9-12/h3-4,6-7,10,12-13,17H,1-2,5,8-9H2	Oc1ccc(cc1)C1CCC2=CC(=O)CCC2C1	242.31290	XPJANFHNOXAWAT-UHFFFAOYSA-N				kegg	C14898;	;formula	C16H18O2
chebi:81048				Ferrous lactate		DKKCQDROTDCQOR-UHFFFAOYSA-L	C6H10FeO6	CC(O)C(=O)O[Fe]OC(=O)C(C)O	233.98500	InChI=1S/2C3H6O3.Fe/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2				cas	5905-52-2;	;kegg	C17382;	;formula	C6H10FeO6
chebi:132728				triacylglycerol 42:4		triacylglycerol(42:4)	TAG(42:4)	C(C(OC(*)=O)COC(=O)*)OC(=O)*	TG(42:4)	C45H78O6	TG 42:4	173.101	TAG 42:4		chebi:17855		formula	C45H78O6
chebi:84191				D-glucaro-1,5-lactone		D-glucarolactone	glucaro-delta-lactone	192.12350	O[C@H]1[C@H](O)[C@H](OC(=O)[C@@H]1O)C(O)=O	C6H8O7	InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4-/m0/s1	glucarolactone	YLKFQNUGXOLRNI-QDQPNEQZSA-N	glucaric acid lactone	D-glucaro-delta-lactone	glucaro-1,5-lactone	1,5-glucarolactone	delta-glucarolactone	(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxotetrahydro-2H-pyran-2-carboxylic acid	glucaric lactone		chebi:33720	chebi:17849		metacyc	CPD-12595;	;patent	KR100879093B	US6036963;	;reaxys	5270176;	;formula	C6H8O7;	;pmid	5529307	5749268
chebi:117924				3-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		SVHHNONGWSEYCY-YESZJQIVSA-N	InChI=1S/C19H23FN2O5/c20-14-3-1-2-13(10-14)19(25)21-16-5-4-15(27-17(16)12-23)11-18(24)22-6-8-26-9-7-22/h1-5,10,15-17,23H,6-9,11-12H2,(H,21,25)/t15-,16-,17+/m0/s1	C1COCCN1C(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	C19H23FN2O5	378.395				lincs	LSM-29373;	;formula	C19H23FN2O5
chebi:88637				1R,3Z,9S-2,6,10,10 Tetramethylbicyclo[7.2.0]undeca-2,6-diene		204.352	(2Z,6Z)-2,6,10,10-tetramethylbicyclo[7.2.0]undeca-2,6-diene	ULWLVRZSZQKPOE-HONFXZPPSA-N	CC=1CCC(=C(C)C2CC(C)(C)C2CC1[H])[H]	InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h7-8,13-14H,5-6,9-10H2,1-4H3/b11-8-,12-7-	C15H24				hmdb	HMDB61843;	;pmid	24421258;	;formula	C15H24
chebi:116292				3-[1-(2,4-dichlorophenyl)sulfonyl-2-pyrrolidinyl]pyridine		C15H14Cl2N2O2S	LHEOSHHKCZRSST-UHFFFAOYSA-N	C1CC(N(C1)S(=O)(=O)C2=C(C=C(C=C2)Cl)Cl)C3=CN=CC=C3	InChI=1S/C15H14Cl2N2O2S/c16-12-5-6-15(13(17)9-12)22(20,21)19-8-2-4-14(19)11-3-1-7-18-10-11/h1,3,5-7,9-10,14H,2,4,8H2	357.256				lincs	LSM-27747;	;formula	C15H14Cl2N2O2S
chebi:39404				(EZ)-(1R)-empenthrin		C18H26O2	YUGWDVYLFSETPE-GPANFISMSA-N	1-ethynyl-2-methylpent-2-en-1-yl (1R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/t14?,15?,16-/m0/s1	274.39784	CCC=C(C)C(OC(=O)[C@@H]1C(C=C(C)C)C1(C)C)C#C		chebi:50351	chebi:73477		formula	C18H26O2
chebi:45804				beta-D-tagatofuranose 6-phosphate		BGWGXPAPYGQALX-DPYQTVNSSA-N	InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6-/m1/s1	TAGATOSE-6-PHOSPHATE	260.13578	C6H13O9P	6-O-phosphono-beta-D-tagatofuranose	beta-D-tagatofuranose 6-(dihydrogen phosphate)	OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O		chebi:4251		pdbechem	TA6;	;formula	C6H13O9P
chebi:75022				Val-Tyr-Val		L-Val-L-Tyr-L-Val	valyltyrosylvaline	VYV	ZNGPROMGGGFOAA-JYJNAYRXSA-N	379.45070	C19H29N3O5	CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(O)=O	L-valyl-L-tyrosyl-L-valine	InChI=1S/C19H29N3O5/c1-10(2)15(20)18(25)21-14(9-12-5-7-13(23)8-6-12)17(24)22-16(11(3)4)19(26)27/h5-8,10-11,14-16,23H,9,20H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/t14-,15-,16-/m0/s1		chebi:47923		reaxys	2955382;	;formula	C19H29N3O5
chebi:113947				(2R)-2-[(4S,5S)-8-(2-methoxyphenyl)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		XVNXZMOLFFKQAU-FYQCMVGJSA-N	InChI=1S/C28H40N2O6S/c1-20-16-30(21(2)19-31)37(32,33)28-10-9-23(24-7-5-6-8-25(24)34-4)15-26(28)36-27(20)18-29(3)17-22-11-13-35-14-12-22/h5-10,15,20-22,27,31H,11-14,16-19H2,1-4H3/t20-,21+,27+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)CC4CCOCC4)[C@H](C)CO	532.694	C28H40N2O6S		chebi:51683		lincs	LSM-25379;	;formula	C28H40N2O6S
chebi:125029				cyclohexyl-[(1R,5S)-7-[4-(3-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone		C25H30N2O	374.519	CC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)C5CCCCC5	BEAADIHJGAPFHC-VSGJHWFKSA-N	InChI=1S/C25H30N2O/c1-17-6-5-9-21(14-17)18-10-12-19(13-11-18)24-22-15-27(16-23(24)26-22)25(28)20-7-3-2-4-8-20/h5-6,9-14,20,22-24,26H,2-4,7-8,15-16H2,1H3/t22-,23+,24?				lincs	LSM-36491;	;formula	C25H30N2O
chebi:57488				hydrogen phosphonatoacetate(2-)		InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-2	C2H3O5P	XUYJLQHKOGNDPB-UHFFFAOYSA-L	138.01600	OP([O-])(=O)CC([O-])=O	phosphonoacetate	(hydroxyphosphinato)acetate		chebi:35757		beilstein	4800894;	;gmelin	2690309;	;formula	C2H3O5P
chebi:4747				Echinocystic acid		Echinocystic acid	CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O	InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23+,27-,28+,29+,30+/m0/s1	C30H48O4	472.701	YKOPWPOFWMYZJZ-PRIAQAIDSA-N				cas	510-30-5;	;kegg	C08942;	;knapsack	C00003516;	;formula	C30H48O4
chebi:66299				respirantin		HJNZTHHOZWMVPB-WCSXKIRISA-N	C37H53N3O13	N-[(2S,5S,8S,13S,16R,17S)-5-(butan-2-yl)-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl]-3-(formylamino)-2-hydroxybenzamide	[H][C@]1(OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O)C(C)CC	cyclodepsipeptide 1	InChI=1S/C37H53N3O13/c1-11-20(6)29-32(45)39-25(15-18(2)3)30(43)37(9,10)36(49)52-26(16-19(4)5)34(47)50-21(7)27(35(48)51-22(8)33(46)53-29)40-31(44)23-13-12-14-24(28(23)42)38-17-41/h12-14,17-22,25-27,29,42H,11,15-16H2,1-10H3,(H,38,41)(H,39,45)(H,40,44)/t20?,21-,22+,25+,26+,27+,29+/m1/s1	747.82900		chebi:35213	chebi:24079	chebi:22702		patent	WO2008151306;	;pmid	17608531	8501018	17608530;	;formula	C37H53N3O13;	;reaxys	11184596
chebi:131952				2-aminobenzoylacetyl-CoA		928.694	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(2-aminophenyl)-3-oxopropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	OLOTULRNHWZRKJ-FUEUKBNZSA-N	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(C4=CC=CC=C4N)=O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	InChI=1S/C30H43N8O18P3S/c1-30(2,25(43)28(44)34-8-7-20(40)33-9-10-60-21(41)11-18(39)16-5-3-4-6-17(16)31)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h3-6,14-15,19,23-25,29,42-43H,7-13,31H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,23-,24-,25+,29-/m1/s1	C30H43N8O18P3S	2-aminobenzoylacetyl-coenzyme A		chebi:17984		reaxys	28365195;	;metacyc	CPD-19113;	;formula	C30H43N8O18P3S;	;pmid	25960261
chebi:96239				1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		LJFLDXJAOYTNMN-HMFYCAOWSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3OC)[C@H](C)CO	488.581	InChI=1S/C24H36N6O5/c1-17-13-29(18(2)15-31)23(32)10-7-11-30-19(12-25-27-30)16-35-22(17)14-28(3)24(33)26-20-8-5-6-9-21(20)34-4/h5-6,8-9,12,17-18,22,31H,7,10-11,13-16H2,1-4H3,(H,26,33)/t17-,18-,22+/m1/s1	C24H36N6O5		chebi:24995		lincs	LSM-7618;	;formula	C24H36N6O5
chebi:121377				2-[(4-chlorophenyl)thio]-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]propanamide		InChI=1S/C23H23ClN2O3S2/c1-15-4-13-22(16(2)14-15)26-31(28,29)21-11-7-19(8-12-21)25-23(27)17(3)30-20-9-5-18(24)6-10-20/h4-14,17,26H,1-3H3,(H,25,27)	CC1=CC(=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C(C)SC3=CC=C(C=C3)Cl)C	C23H23ClN2O3S2	475.026	HLDFWPIEUAKEQL-UHFFFAOYSA-N		chebi:35358		lincs	LSM-32820;	;formula	C23H23ClN2O3S2
chebi:110876				N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C	InChI=1S/C30H49N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22-,23-,28+/m0/s1	531.728	VTJNXDUZLOWMHH-KKQCDPINSA-N	C30H49N3O5		chebi:24995		lincs	LSM-22320;	;formula	C30H49N3O5
chebi:71572				(2R)-3-(3,4-dihydroxyphenyl)lactic acid		C9H10O5	PAFLSMZLRSPALU-MRVPVSSYSA-N	InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1	O[C@H](Cc1ccc(O)c(O)c1)C(O)=O	(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid	198.17270		chebi:17893	chebi:17807		pmid	21354582;	;patent	US2006083798;	;reaxys	4746903;	;formula	C9H10O5;	;metacyc	CPD-6982
chebi:72682				1-lauroyl-sn-glycerol 3-phosphate(2-)		(2R)-3-(dodecanoyloxy)-2-hydroxypropyl phosphate	1-dodecanoyl-sn-glycerol 3-phosphate	LPA(12:0/0:0)	STTKJLVEXMKLNA-CQSZACIVSA-L	C15H29O7P	352.36030	InChI=1S/C15H31O7P/c1-2-3-4-5-6-7-8-9-10-11-15(17)21-12-14(16)13-22-23(18,19)20/h14,16H,2-13H2,1H3,(H2,18,19,20)/p-2/t14-/m1/s1	CCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O		chebi:62643		formula	C15H29O7P
chebi:52501		chebi:1149	chebi:13593		2-hydroxycarbonyl compound		OCC([*])=O	C2H3O2R	2-Hydroxycarbonyl compound	alpha-hydroxycarbonyl compound	2-hydroxycarbonyl compounds	59.04400				kegg	C03667;	;formula	C2H3O2R
chebi:89844				DG(22:1(13Z)/14:0/0:0)		Diacylglycerol	DAG(36:1)	Diglyceride	DAG(22:1w9/14:0)	Diacylglycerol(22:1/14:0)	DAG(22:1n9/14:0)	DG(22:1w9/14:0)	C([C@@](COC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O	Diacylglycerol(36:1)	DAG(22:1/14:0)	Diacylglycerol(22:1n9/14:0)	JWFGFILKCCPCQY-DPTREUNKSA-N	DG(22:1/14:0)	DG(36:1)	C39H74O5	1-Erucoyl-2-myristoyl-sn-glycerol	InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h16-17,37,40H,3-15,18-36H2,1-2H3/b17-16-/t37-/m0/s1	DG(22:1n9/14:0)	(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (13Z)-docos-13-enoate	Diacylglycerol(22:1w9/14:0)	623.003		chebi:18035		hmdb	HMDB07617;	;pmid	20671299;	;formula	C39H74O5
chebi:30982				tris(2,2'-bipyridine)iron(3+)		C30H24FeN6	tris(2,2'-bipyridine)iron(3+)	[FeDipy3](3+)	524.39700	C1=CC=[N]2C(=C1)C1=CC=CC=[N]1[Fe+3]2123[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=[N]3C=CC=C1	InChI=1S/3C10H8N2.Fe/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3*1-8H;/q;;;+3	tris(2,2'-bipyridine)iron(III)	SHUNKGFUEKAKEC-UHFFFAOYSA-N	[Fe(bpy)3](3+)				gmelin	8535;	;molbase	39;	;formula	C30H24FeN6
chebi:107593				1-[[(1-methyl-2-benzimidazolyl)amino]methyl]-2-naphthalenol		NBYDRGNPINHLKT-UHFFFAOYSA-N	C19H17N3O	InChI=1S/C19H17N3O/c1-22-17-9-5-4-8-16(17)21-19(22)20-12-15-14-7-3-2-6-13(14)10-11-18(15)23/h2-11,23H,12H2,1H3,(H,20,21)	303.358	CN1C2=CC=CC=C2N=C1NCC3=C(C=CC4=CC=CC=C43)O				lincs	LSM-18949;	;formula	C19H17N3O
chebi:87488				short-chain 2,3-trans-enoyl CoA(4-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\[*]	a short-chain (2E)-enoyl-CoA	C24H33N7O17P3SR		chebi:58856		metacyc	Short-Chain-Trans-23-Dehydroacyl-CoA;	;formula	C24H33N7O17P3SR
chebi:7865				Oxymorphone		Oxymorphone	C17H19NO4	UQCNKQCJZOAFTQ-ISWURRPUSA-N	CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O	InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1	301.338				cas	76-41-5;	;kegg	D08323	C08019;	;formula	C17H19NO4
chebi:81842				dithianon		Delan	1,4-dithiaanthraquinone-2,3-dinitrile	296.32400	PYZSVQVRHDXQSL-UHFFFAOYSA-N	5,10-dihydro-5,10-dioxonaphtho[2,3-b]-1,4-dithiin-2,3-dicarbonitrile	C14H4N2O2S2	2,3-Dicarbonitrilo-1,4-diathiaanthrachinon	2,3-dinitrilo-1,4-dithia-anthraquinone	5,10-dioxo-5,10-dihydronaphtho[2,3-b][1,4]dithiin-2,3-dicarbonitrile	O=c1c2ccccc2c(=O)c2sc(C#N)c(sc12)C#N	InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H	2,3-dicyano-1,4-dithia-anthraquinone	2,3-dinitrilo-1,4-dithia-9,10-anthraquinone	dithianone		chebi:51308	chebi:25830		pesticides	dithianon;	;kegg	C18574;	;hmdb	HMDB31780;	;formula	C14H4N2O2S2;	;cas	3347-22-6;	;patent	US2976296;	;pmid	10454242	19130372	15092966	23165602	15327854	9065825;	;reaxys	1325563
chebi:67798				3-O-[alpha-L-arabinopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl oleanolic acid		MBMJMOODCJFAET-NLZUOQEQSA-N	C43H69NO12	792.00750	InChI=1S/C43H69NO12/c1-22(45)44-30-33(49)32(48)26(21-54-36-34(50)31(47)25(46)20-53-36)55-35(30)56-29-12-13-40(6)27(39(29,4)5)11-14-42(8)28(40)10-9-23-24-19-38(2,3)15-17-43(24,37(51)52)18-16-41(23,42)7/h9,24-36,46-50H,10-21H2,1-8H3,(H,44,45)(H,51,52)/t24-,25-,26+,27-,28+,29-,30+,31-,32+,33+,34+,35-,36-,40-,41+,42+,43-/m0/s1	[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O				pmid	21314099;	;formula	C43H69NO12
chebi:104474				N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		TVGROYRLGTWDMS-YVHKJVDXSA-N	InChI=1S/C24H37N3O5/c1-16-13-26(3)17(2)15-32-21-12-19(25-23(28)18-8-10-31-11-9-18)6-7-20(21)24(29)27(4)14-22(16)30-5/h6-7,12,16-18,22H,8-11,13-15H2,1-5H3,(H,25,28)/t16-,17-,22+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C	C24H37N3O5	447.569		chebi:24995		lincs	LSM-15838;	;formula	C24H37N3O5
chebi:103337				4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)36(6)17-26-20(3)16-37(21(4)18-38)28(40)24-15-23(35-27(39)12-13-30(31,32)33)10-11-25(24)43-22(5)9-7-8-14-42-26/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H,34,41)(H,35,39)/t20-,21+,22+,26+/m1/s1	WCMOVSVGEGOMDB-QILISPFLSA-N	C30H47F3N4O6	616.714	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14681;	;formula	C30H47F3N4O6
chebi:101405				LSM-12768		JIIRQJXSNNBKIS-QCFAMHMHSA-N	InChI=1S/C23H27N3O3/c27-14-17-18-13-26-19(10-9-16(22(26)28)15-7-3-1-4-8-15)21(24-18)20(17)23(29)25-11-5-2-6-12-25/h1,3-4,7-10,17-18,20-21,24,27H,2,5-6,11-14H2/t17-,18-,20+,21+/m1/s1	C23H27N3O3	C1CCN(CC1)C(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CC=CC=C5)[C@@H]2N3)CO	393.480				lincs	LSM-12768;	;formula	C23H27N3O3
chebi:15410		chebi:18494	chebi:10780	chebi:102		(-)-menthone		(1R,4S)-p-menthan-3-one	NFLGAXVYCFJBMK-BDAKNGLRSA-N	(2S-trans)-5-methyl-2-(1-methylethyl)cyclohexanone	(2S,5R)-5-methyl-2-(propan-2-yl)cyclohexanone	CC(C)[C@@H]1CC[C@@H](C)CC1=O	(2S,5R)-menthone	(-)-Menthone	154.24932	l-Menthone	C10H18O	(2S,5R)-5-methyl-2-(1-methylethyl)cyclohexanone	p-Menthan-3-one	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1	l-menthone	(2S,5R)-2-isopropyl-5-methylcyclohexanone		chebi:36503		cas	14073-97-3;	;kegg	C00843;	;formula	C10H18O;	;lipid_maps_instance	LMPR0102090004;	;beilstein	2041368	3648744	3648743;	;knapsack	C00000811
chebi:9276				Stramonin B		AYSAVJUPCHRCGO-ODHINMQUSA-N	InChI=1S/C15H18O4/c1-8-3-4-10-12(19-13(17)15(10)7-18-15)14(2)9(8)5-6-11(14)16/h5-6,8-10,12H,3-4,7H2,1-2H3/t8-,9-,10+,12+,14-,15-/m0/s1	C15H18O4	C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]22CO2)[C@@]2(C)[C@H]1C=CC2=O	Stramonin B	262.302		chebi:37581		cas	65179-88-6;	;kegg	C09552;	;knapsack	C00003369;	;formula	C15H18O4
chebi:68339				multifidol glucoside		372.36710	3,5-dihydroxy-2-[(2S)-2-methylbutanoyl]phenyl beta-D-glucopyranoside	InChI=1S/C17H24O9/c1-3-7(2)13(21)12-9(20)4-8(19)5-10(12)25-17-16(24)15(23)14(22)11(6-18)26-17/h4-5,7,11,14-20,22-24H,3,6H2,1-2H3/t7-,11+,14+,15-,16+,17+/m0/s1	CC[C@H](C)C(=O)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C17H24O9	MMJKSUJYDHTZJV-WVSKRKQGSA-N		chebi:22951	chebi:22798		pmid	21192716	16252923;	;formula	C17H24O9;	;reaxys	6983743
chebi:128256				LSM-39811		ARXXSDYOSSAWCH-QMMLZNLJSA-N	CN1CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC	InChI=1S/C23H31N3O5/c1-25-12-10-17-7-9-20(29-3)21(31-17)15-30-19-8-6-16(14-24)13-18(19)23(28)26(2)11-4-5-22(25)27/h6,8,13,17,20-21H,4-5,7,9-12,15H2,1-3H3/t17-,20+,21+/m1/s1	C23H31N3O5	429.510		chebi:24995		lincs	LSM-39811;	;formula	C23H31N3O5
chebi:102879				(3R,6aR,8R,10aR)-8-[2-(cyclobutylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C22H29Cl2N3O5	486.389	KPSAIAGNOOFEEI-SMOSDQRPSA-N	C1CC(C1)NC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)NC4=CC(=C(C=C4)Cl)Cl)O	InChI=1S/C22H29Cl2N3O5/c23-17-6-4-14(8-18(17)24)26-22(30)27-10-15(28)11-31-12-20-19(27)7-5-16(32-20)9-21(29)25-13-2-1-3-13/h4,6,8,13,15-16,19-20,28H,1-3,5,7,9-12H2,(H,25,29)(H,26,30)/t15-,16-,19-,20+/m1/s1				lincs	LSM-14225;	;formula	C22H29Cl2N3O5
chebi:88846				PC(22:4(7Z,10Z,13Z,16Z)/P-16:0)		PC(38:4)	Phosphatidylcholine(22:4w6/16:0)	GPCho(22:4/16:0)	PC aa C38:4	PC(22:4w6/16:0)	Phosphatidylcholine(38:4)	1-Adrenoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine	PC(22:4/16:0)	Lecithin	GPCho(22:4w6/16:0)	PC(22:4n6/16:0)	C46H84NO7P	GPCho(38:4)	794.137	C(C(COC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)O/C=C\\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,27,29,38,41,45H,6-13,15,17-19,21,23,26,28,30-37,39-40,42-44H2,1-5H3/b16-14-,22-20-,25-24-,29-27-,41-38-	QSCPZZNEQRYGTB-PZVMGWTJSA-N	Phosphatidylcholine(22:4/16:0)	GPCho(22:4n6/16:0)	[2-({3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(1Z)-hexadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	Phosphatidylcholine(22:4n6/16:0)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08652;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO7P;	;pmid	24023812
chebi:64198				dimercaprol		124.22500	dithioglycerol	3-hydroxy-1,2-propanedithiol	2,3-dithiopropanol	2,3-disulfanylpropan-1-ol	dithioglycerine	1,2-dithioglycerol	British anti-lewisite	OCC(S)CS	2,3-dimercaptol-1-propanol	InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2	British antilewisite	alpha,beta-dithioglycerol	dimercaprol	2,3-dimercaptopropanol	sulfactin	2,3-mercaptopropan-1-ol	1,2-dimercapto-3-propanol	dimercaptopropanol	2,3-dimercapto-1-propanol	dimercaprolum	WQABCVAJNWAXTE-UHFFFAOYSA-N	2,3-Dimercapto-1-propanol	C3H8OS2	2,3-Mercaptopropanol	BAL	British anti-Lewisite		chebi:15734	chebi:23853		wikipedia	Dimercaprol;	;kegg	C02924	D00167;	;formula	C3H8OS2;	;patent	US2402665;	;cas	59-52-9;	;drugbank	DB06782;	;pmid	14882450	21006485	12605205	21803782	9292286;	;reaxys	1732058
chebi:101853				gemifloxacin		CO\\N=C1/CN(CC1CN)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1	InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+	7-[3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid	389.38090	ZRCVYEYHRGVLOC-HYARGMPZSA-N	C18H20FN5O4	gemifloxacin		chebi:25384		wikipedia	Gemifloxacin;	;beilstein	8361408;	;kegg	D08012;	;formula	C18H20FN5O4;	;patent	US5633262	EP688772;	;cas	175463-14-6;	;drugbank	DB01155
chebi:132383				wilfordinine A		[C@H]1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C5=C([C@H]1C)C=CN=C5)=O)(C)O4)C)[H])=O)C	C36H45NO17	InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-28-25(43)29(51-20(6)41)35(14-47-17(3)38)30(52-21(7)42)26(49-18(4)39)24-27(50-19(5)40)36(35,34(28,9)46)54-33(24,8)13-48-32(45)23-12-37-11-10-22(15)23/h10-12,15-16,24-30,43,46H,13-14H2,1-9H3/t15-,16-,24+,25-,26+,27+,28-,29-,30+,33-,34-,35-,36-/m0/s1	NZJBHDRNBSDTHF-XWOHFTJRSA-N	763.740		chebi:25106	chebi:47622		cas	262599-02-0;	;knapsack	C00046976;	;formula	C36H45NO17
chebi:26490				quinate				chebi:36125		formula	
chebi:58127				GDP-D-glucose(2-)		MVMSCBBUIHUTGJ-ZQVROCHNSA-L	603.32520	C16H23N5O16P2	GDP-D-glucose dianion	GDP-D-glucose	guanosine 5'-[3-(D-glucopyranosyl) diphosphate]	InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5-,7-,8-,9+,10-,11-,14-,15?/m1/s1	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O				reaxys	8379183;	;formula	C16H23N5O16P2
chebi:52282				tetramethylrhodamine		InChI=1S/C24H22N2O3/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28/h5-14H,1-4H3	ABZLKHKQJHEPAX-UHFFFAOYSA-N	TAMRA	2-[3,6-bis(dimethylamino)xanthenium-9-yl]benzoate	386.44310	C24H22N2O3	CN(C)c1ccc2c(-c3ccccc3C([O-])=O)c3ccc(cc3[o+]c2c1)N(C)C				beilstein	1440745;	;formula	C24H22N2O3
chebi:107506				N-(1H-benzimidazol-2-yl)-1-ethyl-4-hydroxy-2-oxo-3-quinolinecarboxamide		MSIIQGRNGMMSTR-UHFFFAOYSA-N	InChI=1S/C19H16N4O3/c1-2-23-14-10-6-3-7-11(14)16(24)15(18(23)26)17(25)22-19-20-12-8-4-5-9-13(12)21-19/h3-10,24H,2H2,1H3,(H2,20,21,22,25)	C19H16N4O3	348.356	CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC4=CC=CC=C4N3)O				lincs	LSM-18861;	;formula	C19H16N4O3
chebi:35411		chebi:13775	chebi:10204	chebi:13808	chebi:22316	chebi:2577		alkane-alpha,omega-diamine		alkane-alpha,omega-diamines	alpha,omega-Diamine	(CH2)n.C2H8N2	H4N2(CH2)n	Alkane-alpha,omega-diamine		chebi:35410		kegg	C03687	C02896;	;formula	H4N2(CH2)n	(CH2)n.C2H8N2
chebi:31951				Oxymetebanol		Drotebanol	Oxymetebanol	C19H27NO4				cas	3176-03-2;	;kegg	D01496;	;formula	C19H27NO4
chebi:109714				N-tert-butyl-6-ethyl-1-phenyl-4-pyrazolo[3,4-d]pyrimidinamine		InChI=1S/C17H21N5/c1-5-14-19-15(21-17(2,3)4)13-11-18-22(16(13)20-14)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3,(H,19,20,21)	CCC1=NC2=C(C=NN2C3=CC=CC=C3)C(=N1)NC(C)(C)C	SQVRTCIIPOPEAG-UHFFFAOYSA-N	295.383	C17H21N5				lincs	LSM-21142;	;formula	C17H21N5
chebi:63100				N(6)-[N(6)-(N(6)-\{6-[(5-nitro-2-furoyl)amino]hexanoyl\}lysyl)lysyl]lysyl-N(6)-[4-(indol-3-yl)butanoyl]lysinamide		C47H74N12O10	KPZWRGGWUNBLMX-UHFFFAOYSA-N	N(6)-[N(6)-(N(6)-{6-[(5-nitro-2-furoyl)amino]hexanoyl}lysyl)lysyl]lysyl-N(6)-[4-(1H-indol-3-yl)butanoyl]lysinamide	967.16490	InChI=1S/C47H74N12O10/c48-34(17-5-10-26-52-40(60)22-2-1-9-28-56-47(66)39-24-25-42(69-39)59(67)68)44(63)54-29-11-6-18-35(49)45(64)55-30-12-7-19-36(50)46(65)58-38(43(51)62)21-8-13-27-53-41(61)23-14-15-32-31-57-37-20-4-3-16-33(32)37/h3-4,16,20,24-25,31,34-36,38,57H,1-2,5-15,17-19,21-23,26-30,48-50H2,(H2,51,62)(H,52,60)(H,53,61)(H,54,63)(H,55,64)(H,56,66)(H,58,65)	NC(CCCCNC(=O)CCCCCNC(=O)c1ccc(o1)[N+]([O-])=O)C(=O)NCCCCC(N)C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)CCCc1c[nH]c2ccccc12)C(N)=O		chebi:48030		pmid	21944756;	;formula	C47H74N12O10
chebi:86450				1-icosyl-2-[(13Z,16Z)-docosadienoyl]-sn-glycero-3-phosphocholine		C50H98NO7P	PC(O-20:0/22:2(13Z,16Z))	856.28940	CCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\\C=C/C\\C=C/CCCCC	1-eicosyl-2-(13Z,16Z-docosadienoyl)-glycero-3-phosphocholine	SANJRNZKPWGLEP-FPOWPXLSSA-N	(2R)-2-{[(13Z,16Z)-docosa-13,16-dienoyl]oxy}-3-(icosyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	InChI=1S/C50H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,49H,6-13,15,17-19,21,23-48H2,1-5H3/b16-14-,22-20-/t49-/m1/s1		chebi:36702	chebi:85584		formula	C50H98NO7P;	;lipid_maps_instance	LMGP01020242
chebi:84933				N-acetyl-D-muramoyl-L-alanine		N-acetylmuramoylalanine	2-acetamido-3-O-[2-(L-alaninocarboxy)ethyl]-2-deoxy-D-glucose	C14H24N2O9	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(O)=O	N-acetylmuramoyl-L-alanine	ICMUIFDBEVJCQA-HAFAVUGZSA-N	364.34840	InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/t5-,6+,8+,9+,10+,11+,14?/m0/s1		chebi:35258		reaxys	5640852;	;formula	C14H24N2O9
chebi:103860				2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium		CJTUEBYSLRDGIV-UHFFFAOYSA-N	353.866	C21H22ClN2O	InChI=1S/C21H22ClN2O/c1-25-19-12-10-18(11-13-19)24-20(16-6-8-17(22)9-7-16)15-23-14-4-2-3-5-21(23)24/h6-13,15H,2-5,14H2,1H3/q+1	COC1=CC=C(C=C1)N2C3=[N+](CCCCC3)C=C2C4=CC=C(C=C4)Cl				lincs	LSM-15211;	;formula	C21H22ClN2O
chebi:31562				estramustine sodium phosphate		[Na+].[Na+].[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21)OP([O-])([O-])=O	C23H30Cl2NO6P.2Na	564.34700	Estramustine phosphate disodium	Estradiol 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen phosphate), disodium salt	IIUMCNJTGSMNRO-VVSKJQCTSA-L	Emcyt	C23H30Cl2NNa2O6P	InChI=1S/C23H32Cl2NO6P.2Na/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30;;/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30);;/q;2*+1/p-2/t18-,19-,20+,21+,23+;;/m1../s1	disodium (17beta)-3-{[bis(2-chloroethyl)carbamoyl]oxy}estra-1(10),2,4-trien-17-yl phosphate	Estracyt				cas	52205-73-9;	;drugbank	DB01196;	;kegg	C13031	D02398;	;pmid	20724808;	;formula	C23H30Cl2NNa2O6P	C23H30Cl2NO6P.2Na
chebi:108229				5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]-2-(phenylmethyl)-3,4-dihydroisoquinolin-1-one		C31H26FN3O3S	539.622	C1CN(C(=O)C2=C1C(=CC=C2)OCC(=O)N3C(CC(=N3)C4=CC=CS4)C5=CC=C(C=C5)F)CC6=CC=CC=C6	XRTUFOSKWSYDIT-UHFFFAOYSA-N	InChI=1S/C31H26FN3O3S/c32-23-13-11-22(12-14-23)27-18-26(29-10-5-17-39-29)33-35(27)30(36)20-38-28-9-4-8-25-24(28)15-16-34(31(25)37)19-21-6-2-1-3-7-21/h1-14,17,27H,15-16,18-20H2				lincs	LSM-19606;	;formula	C31H26FN3O3S
chebi:116612				1-(4-methoxyphenyl)-N'-[(3-nitro-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-5-oxo-3-pyrrolidinecarbohydrazide		COC1=CC=C(C=C1)N2CC(CC2=O)C(=O)NNC=C3C=C(C=CC3=O)[N+](=O)[O-]	DQJCVEQEHAVXNJ-UHFFFAOYSA-N	InChI=1S/C19H18N4O6/c1-29-16-5-2-14(3-6-16)22-11-13(9-18(22)25)19(26)21-20-10-12-8-15(23(27)28)4-7-17(12)24/h2-8,10,13,20H,9,11H2,1H3,(H,21,26)	398.370	C19H18N4O6				lincs	LSM-28067;	;formula	C19H18N4O6
chebi:132246				all-trans-3,4-didehydroretinol		284.436	C20H28O	3,4-didehydro-retinol	C1(C)(C)C(\\C=C\\C(=C\\C=C\\C(=C\\CO)\\C)\\C)=C(C)C=CC1	Dehydroretinol	all-trans-3-Dehydroretinol	InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,21H,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+	XWCYDHJOKKGVHC-OVSJKPMPSA-N	all-trans-3,4-didehydro retinol	3,4-didehydroretinol	3-Dehydoretinol	3,4-Didehydro-all-trans-retinol				cas	79-80-1;	;hmdb	HMDB13117;	;pmid	27059013	22959581	19043141	26549260	9080660;	;formula	C20H28O;	;reaxys	1881707
chebi:120773				N-[2-[(2-chlorophenyl)methylthio]-4-oxo-1H-pyrimidin-6-yl]-4-methylbenzenesulfonamide		CC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=O)N=C(N2)SCC3=CC=CC=C3Cl	InChI=1S/C18H16ClN3O3S2/c1-12-6-8-14(9-7-12)27(24,25)22-16-10-17(23)21-18(20-16)26-11-13-4-2-3-5-15(13)19/h2-10H,11H2,1H3,(H2,20,21,22,23)	FFPQHAFSNOVCBM-UHFFFAOYSA-N	421.924	C18H16ClN3O3S2		chebi:35358		lincs	LSM-32215;	;formula	C18H16ClN3O3S2
chebi:69489				Smardaesidin C, (rel)-		334.44980	FNUBWHKNLAHVEZ-UEKXCGIHSA-N	C20H30O4	InChI=1S/C20H30O4/c1-5-17(4)8-9-19(22)14(10-17)20(23)11-13-16(2,3)7-6-15(21)18(13,19)12-24-20/h5,10,13,15,21-23H,1,6-9,11-12H2,2-4H3/t13-,15+,17-,18+,19+,20-/m0/s1	[H][C@@]12C[C@]3(O)OC[C@@]1([C@H](O)CCC2(C)C)[C@@]1(O)CC[C@](C)(C=C)C=C31	rel-1beta,7alpha,9alpha-trihydroxy-7beta,20-epoxyisopimara-8(14),15-diene				pmid	21999655;	;formula	C20H30O4
chebi:89705				PC(18:1(11Z)/P-18:0)		Phosphatidylcholine(36:1)	1-Vaccenoyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphocholine	GPCho(36:1)	Phosphatidylcholine(18:1n7/18:0)	C(C(COC(CCCCCCCCC/C=C\\CCCCCC)=O)O/C=C\\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	GPCho(18:1n7/18:0)	Phosphatidylcholine(18:1/18:0)	Lecithin	772.132	trimethyl[2-({2-[(1Z)-octadec-1-en-1-yloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl phosphonato}oxy)ethyl]azanium	FDNRZRXSENYWER-JTLDGTJHSA-N	GPCho(18:1/18:0)	GPCho(18:1w7/18:0)	PC(18:1/18:0)	PC(18:1n7/18:0)	PC(36:1)	Phosphatidylcholine(18:1w7/18:0)	C44H86NO7P	PC(18:1w7/18:0)	InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,36,39,43H,6-16,18,20-35,37-38,40-42H2,1-5H3/b19-17-,39-36-	PC aa C36:1		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08094;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H86NO7P;	;pmid	24023812
chebi:97728				LSM-9107		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@@H](C)CO	C32H38N4O5	LBGXIXNVJUEMSO-IOKPGSKQSA-N	558.669	InChI=1S/C32H38N4O5/c1-19-15-36(20(2)17-37)32(39)30-29(25-13-9-10-14-26(25)35(30)6)24-12-8-7-11-23(24)18-40-27(19)16-34(5)31(38)28-21(3)33-41-22(28)4/h7-14,19-20,27,37H,15-18H2,1-6H3/t19-,20+,27-/m1/s1		chebi:46867		lincs	LSM-9107;	;formula	C32H38N4O5
chebi:123729				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide		491.602	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C24H33N3O6S/c1-16-14-27(17(2)15-28)24(29)12-18-11-19(5-10-22(18)33-23(16)13-25-3)26-34(30,31)21-8-6-20(32-4)7-9-21/h5-11,16-17,23,25-26,28H,12-15H2,1-4H3/t16-,17+,23-/m1/s1	C24H33N3O6S	WHSSCNZRIKSNFR-SAHWJRBASA-N		chebi:35358		lincs	LSM-35171;	;formula	C24H33N3O6S
chebi:121878				N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-5-(5-methyl-2-furanyl)-1H-pyrazole-3-carboxamide		KMUUYHSRMWYYGP-UHFFFAOYSA-N	InChI=1S/C19H18N4O3/c1-13-9-10-18(26-13)15-12-16(22-21-15)19(24)23-20-11-5-7-14-6-3-4-8-17(14)25-2/h3-12H,1-2H3,(H,21,22)(H,23,24)	CC1=CC=C(O1)C2=CC(=NN2)C(=O)NN=CC=CC3=CC=CC=C3OC	350.372	C19H18N4O3		chebi:51683		lincs	LSM-33321;	;formula	C19H18N4O3
chebi:132559				lysophosphatidylethanolamine 20:5		PE 20:5_0.0	LysoPE(20:5)	LPE(20:5)	LPE 20:5	[C@](CO*)(O*)([H])COP(OCCN)(=O)O	Lysophosphatidylethanolamine(20:5)	213.126	Lyso-PE(20:5)	C25H42NO7P		chebi:64574		formula	C25H42NO7P
chebi:43398				2'-(3-iodophenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole		4-[2'-(3-iodophenyl)-1H,3'H-2,5'-bibenzimidazol-6-yl]-1-methylpiperazin-1-ium	535.40297	[H]c1c([H])c(I)c([H])c(c1[H])-c1nc2c([H])c([H])c(c([H])c2n1[H])-c1nc2c([H])c([H])c(c([H])c2n1[H])N1C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])C1([H])[H]	ZEXOKHKEQNNOBG-UHFFFAOYSA-O	InChI=1S/C25H23IN6/c1-31-9-11-32(12-10-31)19-6-8-21-23(15-19)30-25(28-21)17-5-7-20-22(14-17)29-24(27-20)16-3-2-4-18(26)13-16/h2-8,13-15H,9-12H2,1H3,(H,27,29)(H,28,30)/p+1	C25H24IN6	2'-(3-IODOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE				pdbechem	IA;	;formula	C25H24IN6
chebi:81581				8-Methyl-6-nonenoic acid		C10H18O2	InChI=1S/C10H18O2/c1-9(2)7-5-3-4-6-8-10(11)12/h5,7,9H,3-4,6,8H2,1-2H3,(H,11,12)/b7-5+	CC(C)\\C=C\\CCCCC(O)=O	OCALSPDXYQHUHA-FNORWQNLSA-N	170.24870		chebi:59554		kegg	C18202;	;formula	C10H18O2
chebi:119154				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]urea		C18H28N6O5	CAIOSQFPDHZSIB-XHSDSOJGSA-N	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCN3C=C(N=N3)COC	InChI=1S/C18H28N6O5/c1-11-17(12(2)29-22-11)20-18(26)19-15-5-4-14(28-16(15)9-25)6-7-24-8-13(10-27-3)21-23-24/h8,14-16,25H,4-7,9-10H2,1-3H3,(H2,19,20,26)/t14-,15+,16-/m0/s1	408.453				lincs	LSM-30603;	;formula	C18H28N6O5
chebi:113013				5-[(4-fluorophenyl)methyl]-7-(4-methylphenyl)sulfonyl-[1,3]dioxolo[4,5-g]quinolin-8-one		C24H18FNO5S	451.469	InChI=1S/C24H18FNO5S/c1-15-2-8-18(9-3-15)32(28,29)23-13-26(12-16-4-6-17(25)7-5-16)20-11-22-21(30-14-31-22)10-19(20)24(23)27/h2-11,13H,12,14H2,1H3	CC1=CC=C(C=C1)S(=O)(=O)C2=CN(C3=CC4=C(C=C3C2=O)OCO4)CC5=CC=C(C=C5)F	MSEQKMPIPAPCAU-UHFFFAOYSA-N				lincs	LSM-24423;	;formula	C24H18FNO5S
chebi:74584				1-arachidoyl-2-oleoyl-sn-glycero-3-phosphate(2-)		1-eicosanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate(2-)	InChI=1S/C41H79O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,39H,3-17,19-20,22-38H2,1-2H3,(H2,44,45,46)/p-2/b21-18-/t39-/m1/s1	1-C20:0-2-C18:1(omega-9)-phosphatidate	CHEVROLFHYXCIJ-PIIKPTFNSA-L	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	C41H77O8P	1-icosanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate(2-)	729.01900	1-eicosanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate	(2R)-3-(icosanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl phosphate		chebi:58608		formula	C41H77O8P
chebi:108509				2-mercapto-N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-imidazo[1,2-a]pyridin-4-iumcarboxamide		404.507	C23H22N3O2S	CC1=CC=C(C=C1)N2C3=CC=CC=[N+]3C(=C2S)C(=O)NCC4=CC=C(C=C4)OC	FXFGYHRBMBDPGL-UHFFFAOYSA-O	InChI=1S/C23H21N3O2S/c1-16-6-10-18(11-7-16)26-20-5-3-4-14-25(20)21(23(26)29)22(27)24-15-17-8-12-19(28-2)13-9-17/h3-14H,15H2,1-2H3,(H-,24,27,29)/p+1				lincs	LSM-19885;	;formula	C23H22N3O2S
chebi:125108				(1S,5R)-3-[(3-methoxyphenyl)methyl]-7-[4-(4-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		400.514	InChI=1S/C26H28N2O2/c1-29-22-12-10-20(11-13-22)19-6-8-21(9-7-19)26-24-16-28(17-25(26)27-24)15-18-4-3-5-23(14-18)30-2/h3-14,24-27H,15-17H2,1-2H3/t24-,25+,26?	COC1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=CC(=CC=C5)OC	C26H28N2O2	PPYWADWAHIFHSR-IQCGEYIDSA-N				lincs	LSM-36570;	;formula	C26H28N2O2
chebi:91229				2'-hydroxy-2-oxospirilloxanthin		(3E,3'E)-2'-hydroxy-1,1'-dimethoxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-caroten-2-one	626.909	2'-hydroxy-2-oxospirilloxanthin	2-hydroxy-2'-oxospirilloxanthin	C(=C(/C=C/C(C(OC)(C)C)O)\\C)\\C=C\\C(=C\\C=C\\C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C(C(OC)(C)C)=O)/C)/C)/C)\\C)\\C	UMEYQXNKNUVLNE-YDDLGYPNSA-N	InChI=1S/C42H58O4/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-39(43)41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-40(44)42(9,10)46-12/h13-32,39,43H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+	C42H58O4		chebi:35329		formula	C42H58O4
chebi:37238				dimolybdenum		dimolybdenum	Mo2	molybdenum dimer	ZGHDMISTQPRNRG-UHFFFAOYSA-N	[Mo]#[Mo]	InChI=1S/2Mo	191.88000				cas	12596-54-2;	;gmelin	25327;	;formula	Mo2
chebi:91814				3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-methyl-1-piperidinyl)-1-propanone		C24H29NO6	427.491	RVDDFWHDMUQVLX-UHFFFAOYSA-N	InChI=1S/C24H29NO6/c1-15-6-8-25(9-7-15)23(27)13-18(16-4-5-20-21(10-16)31-14-30-20)24-19(26)11-17(28-2)12-22(24)29-3/h4-5,10-12,15,18,26H,6-9,13-14H2,1-3H3	CC1CCN(CC1)C(=O)CC(C2=CC3=C(C=C2)OCO3)C4=C(C=C(C=C4OC)OC)O		chebi:51683		lincs	LSM-1723;	;formula	C24H29NO6
chebi:27981		chebi:1407	chebi:19910		3,5-dinitro-4-hydroxyphenylpyruvic acid		InChI=1S/C9H6N2O8/c12-7(9(14)15)3-4-1-5(10(16)17)8(13)6(2-4)11(18)19/h1-2,13H,3H2,(H,14,15)	C9H6N2O8	270.15250	OC(=O)C(=O)Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O	3-(4-hydroxy-3,5-dinitrophenyl)-2-oxopropanoic acid	3-(4-hydroxy-3,5-dinitrophenyl)-2-oxopropionic acid	AIXYOVZVCBPJAR-UHFFFAOYSA-N		chebi:35910		kegg	C04286;	;formula	C9H6N2O8
chebi:103469				N-[(3R,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		ZQNJSJYLLBSSCW-QTLXSIBASA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4	C36H45N3O6	615.760	InChI=1S/C36H45N3O6/c1-25-22-39(26(2)24-40)36(43)31-21-30(37-34(41)28-14-7-5-8-15-28)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-38(4)35(42)29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,40H,11-13,20,22-24H2,1-4H3,(H,37,41)/t25-,26+,27+,33-/m0/s1		chebi:24995		lincs	LSM-14813;	;formula	C36H45N3O6
chebi:31538				Enprostil		Enprostil	C23H28O6				cas	73121-56-9;	;kegg	D01891;	;formula	C23H28O6
chebi:124483				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		InChI=1S/C26H31Cl2N7O4/c1-16-10-35(17(2)14-36)26(38)20-9-19(30-25(37)13-34-15-29-31-32-34)5-7-23(20)39-24(16)12-33(3)11-18-4-6-21(27)22(28)8-18/h4-9,15-17,24,36H,10-14H2,1-3H3,(H,30,37)/t16-,17-,24-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	576.476	MIRHJXKFLNBQHA-HOZJOUCCSA-N	C26H31Cl2N7O4		chebi:23697		lincs	LSM-35925;	;formula	C26H31Cl2N7O4
chebi:90370				(R)-selisistat		C13H13ClN2O	248.709	EX-242	(1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide	EX-527 (R)-enantiomer	N1C2=C(C3=C1[C@@H](CCC3)C(=O)N)C=C(C=C2)Cl	FUZYTVDVLBBXDL-SECBINFHSA-N	InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)/t9-/m1/s1		chebi:90369		formula	C13H13ClN2O
chebi:126313				1-[(2R,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO	HGWAOVZJNBZMAA-RNHFSVANSA-N	546.681	C27H38N4O6S	InChI=1S/C27H38N4O6S/c1-18(2)28-27(34)29-22-11-12-24-21(13-22)14-26(33)31(20(4)17-32)15-19(3)25(37-24)16-30(5)38(35,36)23-9-7-6-8-10-23/h6-13,18-20,25,32H,14-17H2,1-5H3,(H2,28,29,34)/t19-,20+,25+/m1/s1		chebi:35358		lincs	LSM-37879;	;formula	C27H38N4O6S
chebi:122662				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C26H35N5O4/c1-17-12-31(13-19-10-27-16-28-11-19)18(2)15-35-23-8-7-21(29-25(32)20-5-6-20)9-22(23)26(33)30(3)14-24(17)34-4/h7-11,16-18,20,24H,5-6,12-15H2,1-4H3,(H,29,32)/t17-,18-,24-/m1/s1	SADWOVYOXJOVIV-QZTZHPFYSA-N	C26H35N5O4	481.588	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CN=C4		chebi:24995		lincs	LSM-34105;	;formula	C26H35N5O4
chebi:109024				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-pyrazolesulfonamide		C12H13N3O4S	CN1C=C(C=N1)S(=O)(=O)NC2=CC3=C(C=C2)OCCO3	295.316	HNHAGCHMIASXJI-UHFFFAOYSA-N	InChI=1S/C12H13N3O4S/c1-15-8-10(7-13-15)20(16,17)14-9-2-3-11-12(6-9)19-5-4-18-11/h2-3,6-8,14H,4-5H2,1H3		chebi:35358		lincs	LSM-20422;	;formula	C12H13N3O4S
chebi:65935				19-(2-furyl)nonadeca-5,7-diynoic acid		19-(furan-2-yl)nonadeca-5,7-diynoic acid	AZDANMRNWNLXOP-UHFFFAOYSA-N	InChI=1S/C23H32O3/c24-23(25)20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-22-19-17-21-26-22/h17,19,21H,1-5,7,9,11,13-16,18,20H2,(H,24,25)	C23H32O3	OC(=O)CCCC#CC#CCCCCCCCCCCCc1ccco1	356.49840		chebi:25380		chemspider	9668964;	;pmid	16441071;	;formula	C23H32O3;	;reaxys	18586861
chebi:109160				N-[3-chloro-2-(1-piperidinyl)phenyl]-4-(4-morpholinyl)-3-nitrobenzamide		C1CCN(CC1)C2=C(C=CC=C2Cl)NC(=O)C3=CC(=C(C=C3)N4CCOCC4)[N+](=O)[O-]	444.912	NSCSIGAKFQMCAJ-UHFFFAOYSA-N	InChI=1S/C22H25ClN4O4/c23-17-5-4-6-18(21(17)26-9-2-1-3-10-26)24-22(28)16-7-8-19(20(15-16)27(29)30)25-11-13-31-14-12-25/h4-8,15H,1-3,9-14H2,(H,24,28)	C22H25ClN4O4		chebi:22702		lincs	LSM-20557;	;formula	C22H25ClN4O4
chebi:98125				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide		WKDBULKSLWTRKP-GNMOFYLKSA-N	InChI=1S/C29H40N4O5/c1-20-16-33(17-22-6-5-11-30-15-22)21(2)19-38-26-8-7-24(31-28(34)23-9-12-37-13-10-23)14-25(26)29(35)32(3)18-27(20)36-4/h5-8,11,14-15,20-21,23,27H,9-10,12-13,16-19H2,1-4H3,(H,31,34)/t20-,21-,27+/m1/s1	C29H40N4O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4	524.653		chebi:24995		lincs	LSM-9504;	;formula	C29H40N4O5
chebi:45367		chebi:8857	chebi:45364		rifabutin		847.00484	4-N-isobutylspiropiperidylrifamycin S	Mycobutin (TN)	4-Deoxo-3,4-(2-spiro(N-isobutyl-4-piperidyl)-2,5-dihydro-1H-imidazo)-rifamycin S	ATEBXHFBFRCZMA-VXTBVIBXSA-N	1,4-Dihydro-1-deoxy-1',4-didehydro-5'-(2-methylpropyl)-1-oxorifamycin XIV	C46H62N4O11	Rifabutin	InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1	CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC5(CCN(CC5)CC(C)C)N=C1c4c3C2=O		chebi:26580		wikipedia	Rifabutin;	;kegg	C07235	D00424;	;formula	847.00484	C46H62N4O11;	;cas	72559-06-9;	;drugbank	DB00615;	;knapsack	C00027872
chebi:95033				3-(dimethylamino)-N-[3-[[(4-hydroxyphenyl)-oxomethyl]amino]-4-methylphenyl]benzamide		389.448	PYEFPDQFAZNXLI-UHFFFAOYSA-N	InChI=1S/C23H23N3O3/c1-15-7-10-18(24-23(29)17-5-4-6-19(13-17)26(2)3)14-21(15)25-22(28)16-8-11-20(27)12-9-16/h4-14,27H,1-3H3,(H,24,29)(H,25,28)	CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)N(C)C)NC(=O)C3=CC=C(C=C3)O	C23H23N3O3		chebi:22702		lincs	LSM-6268;	;formula	C23H23N3O3
chebi:109434				N-[4-(1-naphthalenylmethyl)-1-piperazinyl]-1-(3-pyridinyl)methanimine		NYLAUQJTBURUOI-UHFFFAOYSA-N	InChI=1S/C21H22N4/c1-2-9-21-19(6-1)7-3-8-20(21)17-24-11-13-25(14-12-24)23-16-18-5-4-10-22-15-18/h1-10,15-16H,11-14,17H2	C21H22N4	C1CN(CCN1CC2=CC=CC3=CC=CC=C32)N=CC4=CN=CC=C4	330.427				lincs	LSM-20832;	;formula	C21H22N4
chebi:118253				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3-oxanyl]cyclopropanecarboxamide		C18H25N3O4	JWFDGUDYVUNEGC-BZUAXINKSA-N	InChI=1S/C18H25N3O4/c22-11-16-15(21-18(24)13-1-2-13)4-3-14(25-16)9-17(23)20-10-12-5-7-19-8-6-12/h5-8,13-16,22H,1-4,9-11H2,(H,20,23)(H,21,24)/t14-,15-,16-/m1/s1	C1C[C@H]([C@H](O[C@H]1CC(=O)NCC2=CC=NC=C2)CO)NC(=O)C3CC3	347.409				lincs	LSM-29702;	;formula	C18H25N3O4
chebi:62925				1,3-bis(diphospho)-myo-inositol 2,4,5,6-tetrakisphosphate		819.99510	C6H20O30P8	1,3-(PP)2-IP4	(1R,3S,4R,5r,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]	HHQOOERQSFJGEP-FICORBCRSA-N	2,4,5,6-tetrakis-O-phosphono-myo-inositol 1,3-bis[trihydrogen (diphosphate)]	InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4+,5+,6-	OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O		chebi:14178		formula	C6H20O30P8
chebi:18504		chebi:62773		(1->3,1->4)-beta-D-glucan		beta-1,3-1,4-glucan	(1->3,1->4)-beta-D-glucans		chebi:28793		
chebi:80967				3-(4'-Methylthio)butylmalic acid		CSCCCCC(C(O)C(O)=O)C(O)=O	InChI=1S/C9H16O5S/c1-15-5-3-2-4-6(8(11)12)7(10)9(13)14/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14)	3-(4'-Methylthio)butylmalate	236.28500	ZIZLDVKLMYVMNX-UHFFFAOYSA-N	C9H16O5S		chebi:35692		kegg	C17219;	;formula	C9H16O5S
chebi:53305				poly(allylamine hydrochloride)		(C3H8ClN)n	2-Propen-1-amine, hydrochloride (1:1), homopolymer	Allylamine, hydrochloride, homopolymer	poly(prop-2-en-1-aminium chloride)	PAH	2-Propen-1-amine, hydrochloride, homopolymer	poly(allylaminehydrochloride)				beilstein	8828228;	;cas	71550-12-4;	;formula	(C3H8ClN)n
chebi:114000				(2R,3S)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C32H37N3O4/c1-22-18-35(23(2)21-36)32(38)29-16-26(11-10-24(3)37)17-33-31(29)39-30(22)20-34(4)19-25-12-14-28(15-13-25)27-8-6-5-7-9-27/h5-9,12-17,22-24,30,36-37H,18-21H2,1-4H3/t22-,23-,24-,30-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	527.655	KSFWKEJSKQZBOG-CQUCHYGKSA-N	C32H37N3O4				lincs	LSM-25432;	;formula	C32H37N3O4
chebi:63008				1-O-(alpha-D-galactopyranosyl)-N-hexacosanoylsphinganine		Galalpha-Cer(d18:0/26:0)	(2S,3R)-1-(alpha-D-galactopyranosyl)-2-hexacosanoylaminooctadecan-3-ol	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	C50H99NO8	N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxyoctadecan-2-yl]hexacosanamide	842.32300	desoxy-KRN7000	InChI=1S/C50H99NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h43-45,47-50,52-53,55-57H,3-42H2,1-2H3,(H,51,54)/t43-,44+,45+,47-,48-,49+,50-/m0/s1	4''-deoxy-alpha-GalCer	GTRFIKUZMLUSGB-LXQBDVMYSA-N		chebi:60451		reaxys	10235517;	;formula	C50H99NO8;	;pmid	21376639
chebi:35738				mycosporine-like amino acid		mycosporine-like amino acid	MAA	mycosporine-like amino acids		chebi:83925		formula	
chebi:5192				Funebrine		InChI=1S/C18H24N2O5/c1-9-11(3)24-17(22)15(9)19-7-13-5-6-14(8-21)20(13)16-10(2)12(4)25-18(16)23/h5-7,9-12,15-16,21H,8H2,1-4H3/b19-7+/t9-,10-,11-,12-,15+,16+/m1/s1	C[C@H]1OC(=O)[C@@H](\\N=C\\c2ccc(CO)n2[C@H]2[C@H](C)[C@@H](C)OC2=O)[C@@H]1C	RYQKWJPWKLPCHJ-NNWVDDQKSA-N	C18H24N2O5	Funebrine	348.394		chebi:25000		cas	90605-98-4;	;kegg	C10145;	;knapsack	C00002039;	;formula	C18H24N2O5
chebi:98429				LSM-9808		C27H28N4O3	C1[C@H]2[C@@H]([C@H](N[C@H]2C3=CC=C(C(=O)N31)C=CC4=CC=CC=C4)C(=O)NCCC5=CC=NC=C5)CO	XODDPLRMWVREGP-HFOXQMJASA-N	456.537	InChI=1S/C27H28N4O3/c32-17-22-21-16-31-23(9-8-20(27(31)34)7-6-18-4-2-1-3-5-18)24(21)30-25(22)26(33)29-15-12-19-10-13-28-14-11-19/h1-11,13-14,21-22,24-25,30,32H,12,15-17H2,(H,29,33)/t21-,22-,24+,25-/m0/s1		chebi:22475		lincs	LSM-9808;	;formula	C27H28N4O3
chebi:62464				O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine		(2S)-3-{[2-acetamido-2-deoxy-3-O-(beta-D-galactopyranosyl)-alpha-D-galactopyranosyl]oxy}-2-aminopropanoic acid	CC(=O)N[C@H]1[C@@H](OC[C@H](N)C(O)=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	O-[2-acetamido-2-deoxy-3-O-(beta-D-galactopyranosyl)-alpha-D-galactopyranosyl]-L-serine	XDMCWZFLLGVIID-ULCOMTOUSA-N	3-O-(2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranosyl)-L-serine	(2S)-3-{[2-(acetylamino)-2-deoxy-3-O-(beta-D-galactopyranosyl)-alpha-D-galactopyranosyl]oxy}-2-aminopropanoic acid	beta-Galp-(1->3)-alpha-GalpNAc-(1->3)-Ser	470.42570	beta-D-galactosyl-3-(N-acetyl-alpha-D-galactosaminyl)-L-serine	beta-D-Galp-(1->3)-alpha-D-GalpNAc-O-Ser	C17H30N2O13	InChI=1S/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/t6-,7+,8+,9+,10-,11-,12-,13+,14+,16-,17-/m0/s1		chebi:21957	chebi:83822		kegg	G12692;	;pmid	3621238;	;formula	C17H30N2O13;	;reaxys	4772580
chebi:99964				2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)O	InChI=1S/C16H21NO5/c1-17(2)9-3-4-13-11(5-9)12-6-10(7-15(19)20)21-14(8-18)16(12)22-13/h3-5,10,12,14,16,18H,6-8H2,1-2H3,(H,19,20)/t10-,12-,14-,16+/m0/s1	C16H21NO5	MUGALHVVQCOZES-YLUJIRGKSA-N	307.342				lincs	LSM-11343;	;formula	C16H21NO5
chebi:34357				4',5,6,7-tetramethoxyflavone		5,6,7-trimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one	Tetra-O-methylscutellarein	C19H18O6	URSUMOWUGDXZHU-UHFFFAOYSA-N	342.34260	InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-10H,1-4H3	COc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1		chebi:76875		agr	IND20614537	IND22024352;	;kegg	C14472;	;hmdb	HMDB30575;	;formula	C19H18O6;	;lipid_maps_instance	LMPK12111167;	;cas	1168-42-9;	;pmid	10606602;	;knapsack	C00003841;	;reaxys	330766
chebi:88449				DG(16:0/18:3(9Z,12Z,15Z)/0:0)		DAG(16:0/18:3w3)	DAG(34:3)	1-Palmitoyl-2-a-linolenoyl-sn-glycerol	Diacylglycerol(16:0/18:3w3)	1-Palmitoyl-2-alpha-linolenoyl-sn-glycerol	InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35,38H,3-4,6,8-10,12,14-16,19-34H2,1-2H3/b7-5-,13-11-,18-17-/t35-/m0/s1	Diacylglycerol(34:3)	Diacylglycerol	Diglyceride	DAG(16:0/18:3)	DG(16:0/18:3w3)	DG(16:0/18:3n3)	UHPKYXAUVQOHQL-DSZXWZEOSA-N	DAG(16:0/18:3n3)	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	Diacylglycerol(16:0/18:3)	Diacylglycerol(16:0/18:3n3)	C37H66O5	(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	DG(34:3)	590.918	DG(16:0/18:3)		chebi:18035		hmdb	HMDB07105;	;pmid	20671299;	;formula	C37H66O5
chebi:132555				lysophosphatidylcholine P-17:0		GPCho(P-17:0)	LPC(P-17:0)	lysoPC(P-17:0)	GPCho P-17:0	lysophosphatidylcholine(P-17:0)	LPC P-17:0	C25H52NO6P	P(OC[C@@H](CO/C=C/*)O)(=O)(OCC[N+](C)(C)C)[O-]	282.251	lysoPC P-17:0		chebi:17832		formula	C25H52NO6P
chebi:28396		chebi:4539	chebi:23719		3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol		470.37930	Digalactosyl-diacylglycerol	OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	C17H26O15R2	DGDG	1,2-diacyl-3-O-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol	3-[alpha-D-Galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol	2,3-Di-O-acyl-1-O-(6-O-alpha-D-galactosyl-beta-D-galactosyl)-D-glycerol		chebi:90553		kegg	C06037;	;formula	C17H26O15R2;	;lipid_maps_instance	LMGL0501AD00
chebi:62258				alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-)		alpha-D-rhamnopyranosyl-(1->3)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->4)-2-acetamido-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-glucopyranose	KKQRBXXUTZUYJO-ISYBSGIBSA-L	C81H133NO24P2	C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](C)O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]3O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]3CO)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate	6-deoxy-alpha-D-mannopyranosyl-(1->3)-6-deoxy-alpha-D-mannopyranosyl-(1->2)-6-deoxy-alpha-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-glucopyranose	alpha-D-Rha-(1->3)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate(2-)	alpha-D-Rha-(1->3)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate	alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate	alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate(2-)	rhamnose(alpha1,3)-rhamnose-(alpha1,2)-rhamnose-(alpha,4)-N-acetylglucosamine pyrophosphorylundecaprenol	1566.86250	InChI=1S/C81H135NO24P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-107(93,94)106-108(95,96)105-78-66(82-64(16)84)70(88)75(65(49-83)101-78)102-81-77(72(90)68(86)62(14)100-81)104-80-74(92)76(69(87)63(15)99-80)103-79-73(91)71(89)67(85)61(13)98-79/h27,29,31,33,35,37,39,41,43,45,47,61-63,65-81,83,85-92H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,82,84)(H,93,94)(H,95,96)/p-2/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,62-,63-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75-,76+,77+,78?,79-,80-,81-/m1/s1				formula	C81H133NO24P2
chebi:57714				2-ureidoglycine zwitterion		133.10600	ammonio(carbamoylamino)acetate	2-azaniumyl-2-(carbamoylamino)acetate	InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)	NC(=O)NC([NH3+])C([O-])=O	azaniumyl(carbamoylamino)acetate	C3H7N3O3	ureidoglycine	(+-)-2-azaniumyl-2-(carbamoylamino)acetate	(+-)-2-ureidoglycine zwitterion	VTFWFHCECSOPSX-UHFFFAOYSA-N	(+-)-ammonio(carbamoylamino)acetate				formula	C3H7N3O3
chebi:129428				1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(1-oxo-2-phenylethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-1-propanone		C29H35N3O4	HFOYOASHGVVYAC-XMMPIXPASA-N	InChI=1S/C29H35N3O4/c1-4-25(34)32-19-29(12-14-31(15-13-29)26(35)16-20-8-6-5-7-9-20)27-22-11-10-21(36-3)17-23(22)30(2)28(27)24(32)18-33/h5-11,17,24,33H,4,12-16,18-19H2,1-3H3/t24-/m1/s1	CCC(=O)N1CC2(CCN(CC2)C(=O)CC3=CC=CC=C3)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C	489.607				lincs	LSM-40979;	;formula	C29H35N3O4
chebi:105839				4-propan-2-ylbenzenecarbothioamide		SDNLXXUGUAWDAT-UHFFFAOYSA-N	InChI=1S/C10H13NS/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H2,11,12)	C10H13NS	CC(C)C1=CC=C(C=C1)C(=S)N	179.283				lincs	LSM-17200;	;formula	C10H13NS
chebi:89179				PC(20:3(8Z,11Z,14Z)/16:1(9Z))		PC(36:4)	Lecithin	PC(20:3/16:1)	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(20:3w6/16:1w7)	Phosphatidylcholine(36:4)	Phosphatidylcholine(20:3w6/16:1w7)	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h14,16-17,19-21,23,25,42H,6-13,15,18,22,24,26-41H2,1-5H3/b16-14-,19-17-,21-20-,25-23-/t42-/m1/s1	Phosphatidylcholine(20:3n6/16:1n7)	(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(20:3n6/16:1n7)	1-Homo-gamma-linolenoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	C44H80NO8P	GPCho(20:3/16:1)	PC aa C36:4	PC(20:3n6/16:1n7)	Phosphatidylcholine(20:3/16:1)	SMNBWWUNQGASFC-MLQXCARSSA-N	PC(20:3w6/16:1w7)	1-Homo-g-linolenoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	GPCho(36:4)	782.083		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08398;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H80NO8P;	;pmid	24023812
chebi:109994				N-[[(4S,5S)-8-(3-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)F)O[C@@H]1CN(C)C(=O)C4CC4)[C@H](C)CO	InChI=1S/C25H31FN2O5S/c1-16-13-28(17(2)15-29)34(31,32)24-10-9-20(19-5-4-6-21(26)11-19)12-22(24)33-23(16)14-27(3)25(30)18-7-8-18/h4-6,9-12,16-18,23,29H,7-8,13-15H2,1-3H3/t16-,17+,23+/m0/s1	490.589	SBQRHQGOZJVRTE-YGKZAACZSA-N	C25H31FN2O5S				lincs	LSM-21421;	;formula	C25H31FN2O5S
chebi:106388				N-[[(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide		RCWBPICPBWJXDU-DNRQZRRGSA-N	C28H36N4O4	492.611	InChI=1S/C28H36N4O4/c1-20-17-32(21(2)19-33)28(35)24-14-23(12-9-13-30(3)4)16-29-27(24)36-25(20)18-31(5)26(34)15-22-10-7-6-8-11-22/h6-8,10-11,14,16,20-21,25,33H,13,15,17-19H2,1-5H3/t20-,21-,25-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)C(=O)CC3=CC=CC=C3)[C@H](C)CO		chebi:22160		lincs	LSM-17747;	;formula	C28H36N4O4
chebi:59167				bambuterol hydrochloride		bambuterol HCl	403.90100	InChI=1S/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H	LBARATORRVNNQM-UHFFFAOYSA-N	Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C	C18H30ClN3O5	5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate) hydrochloride		chebi:25990	chebi:23003		beilstein	9451479;	;kegg	D07489;	;formula	C18H30ClN3O5;	;patent	US6075048;	;cas	81732-46-9;	;drugbank	DB01408
chebi:60958				Ac-Cha-Arg-Ala-Met-Ala-Ser-Leu-NH2		N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl-L-alanyl-L-methionyl-L-alanyl-L-seryl-L-leucinamide	AcChaArgAlaMetAlaSerLeuNH2	C37H67N11O9S	VLECLZIAMQFNIU-QOJCPNLVSA-N	842.06100	InChI=1S/C37H67N11O9S/c1-20(2)17-27(30(38)51)47-36(57)29(19-49)48-32(53)22(4)43-34(55)26(14-16-58-6)45-31(52)21(3)42-33(54)25(13-10-15-41-37(39)40)46-35(56)28(44-23(5)50)18-24-11-8-7-9-12-24/h20-22,24-29,49H,7-19H2,1-6H3,(H2,38,51)(H,42,54)(H,43,55)(H,44,50)(H,45,52)(H,46,56)(H,47,57)(H,48,53)(H4,39,40,41)/t21-,22-,25-,26-,27-,28-,29-/m0/s1	Ac-(Cha)RAMASL-NH2	CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O		chebi:25676		pmid	17081730	10841792;	;formula	C37H67N11O9S;	;reaxys	8671882
chebi:94566				(8S,9S,10R,11S,13S,14R,17S)-11-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one		346.461	InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15+,16+,17-,19+,20-,21-/m0/s1	OMFXVFTZEKFJBZ-RELAMMAJSA-N	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@@H]3CC[C@@H]4C(=O)CO)C)O	C21H30O4				lincs	LSM-5436;	;formula	C21H30O4
chebi:101105				(5S,6R,9S)-5-methoxy-14-[(2-methoxy-1-oxoethyl)amino]-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		InChI=1S/C24H38N4O6/c1-15(2)25-24(31)28-11-16(3)21(33-7)12-27(5)23(30)19-9-8-18(26-22(29)14-32-6)10-20(19)34-13-17(28)4/h8-10,15-17,21H,11-14H2,1-7H3,(H,25,31)(H,26,29)/t16-,17+,21-/m1/s1	C24H38N4O6	AOOMHDUDPOWWMY-LLGFUMIMSA-N	478.583	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C		chebi:24995		lincs	LSM-12474;	;formula	C24H38N4O6
chebi:16603		chebi:4287	chebi:11443	chebi:19355	chebi:914		DIMBOA glucoside		4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside	DIMBOA glucoside	2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-D-glucoside	C15H19NO10	2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one glucoside	373.31210	InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15?/m1/s1	COc1ccc2N(O)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1	WTGXAWKVZMQEDA-XGHDNVSXSA-N		chebi:23445	chebi:22798		kegg	C04831;	;hmdb	HMDB29710;	;formula	C15H19NO10;	;cas	18607-79-9;	;reaxys	1230506;	;knapsack	C00001538;	;pmid	20218532	24254087
chebi:87224				diacylglycerol 40:5		671.0447	diacylglycerol (40:5)	C43H74O5	DG(40:5)	[*]OCC(CO[*])O[*]		chebi:18035		pmid	23740967;	;formula	C43H74O5
chebi:26398				purine ribonucleoside triphosphate		purine ribonucleoside triphosphates		chebi:17972	chebi:26393		
chebi:39968				3-METHOXYBENZAMIDE		151.16260	C8H9NO2	3-METHOXYBENZAMIDE	3-methoxybenzamide		chebi:22702		pdbechem	3MB;	;formula	C8H9NO2
chebi:104959				1-[(2-chlorophenyl)methyl]-3-methyl-N-(4-methyl-2-thiazolyl)-5-thieno[2,3-c]pyrazolecarboxamide		C18H15ClN4OS2	InChI=1S/C18H15ClN4OS2/c1-10-9-25-18(20-10)21-16(24)15-7-13-11(2)22-23(17(13)26-15)8-12-5-3-4-6-14(12)19/h3-7,9H,8H2,1-2H3,(H,20,21,24)	CC1=CSC(=N1)NC(=O)C2=CC3=C(S2)N(N=C3C)CC4=CC=CC=C4Cl	402.924	URQLTMDNUYNNRB-UHFFFAOYSA-N				lincs	LSM-16322;	;formula	C18H15ClN4OS2
chebi:16292		chebi:4102	chebi:20913	chebi:12914		D-arabinono-1,4-lactone		InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m1/s1	148.11402	C5H8O5	D-Arabinono-1,4-lactone	D-Arabinonic acid, gamma-lactone	D-arabinono-1,4-lactone	CUOKHACJLGPRHD-JJYYJPOSSA-N	D-Arabonolactone	1,4-D-Arabinonolactone	OC[C@H]1OC(=O)[C@@H](O)[C@@H]1O	(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one		chebi:37422		cas	2782-09-4;	;kegg	C00652;	;formula	C5H8O5
chebi:5629				Hasubanonine		C21H27NO5	InChI=1S/C21H27NO5/c1-22-11-10-20-12-14(23)17(25-3)19(27-5)21(20,22)9-8-13-6-7-15(24-2)18(26-4)16(13)20/h6-7H,8-12H2,1-5H3/t20-,21+/m0/s1	DXUSNRCTWFHYFS-LEWJYISDSA-N	373.444	COc1ccc2CC[C@]34N(C)CC[C@]3(CC(=O)C(OC)=C4OC)c2c1OC	Hasubanonine				cas	1805-85-2;	;kegg	C09459;	;knapsack	C00001864;	;formula	C21H27NO5
chebi:112848				5-(1-piperidinyl)-3-pyrazolo[1,5-a]quinazolinecarbonitrile		GGAOILGQGKKKOA-UHFFFAOYSA-N	277.324	C1CCN(CC1)C2=NC3=C(C=NN3C4=CC=CC=C42)C#N	InChI=1S/C16H15N5/c17-10-12-11-18-21-14-7-3-2-6-13(14)16(19-15(12)21)20-8-4-1-5-9-20/h2-3,6-7,11H,1,4-5,8-9H2	C16H15N5				lincs	LSM-24258;	;formula	C16H15N5
chebi:130121				LSM-41671		InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21-,22-,23-/m0/s1	C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C)OC	C25H35N3O6	KBGVHZBKJITMSF-LBNRHDOMSA-N	473.563		chebi:24995		lincs	LSM-41671;	;formula	C25H35N3O6
chebi:93586				3-[1-[oxo-(1-phenylcyclopentyl)methyl]-4-piperidinyl]-5-phenyl-1,3,4-oxadiazol-2-one		417.501	C1CCC(C1)(C2=CC=CC=C2)C(=O)N3CCC(CC3)N4C(=O)OC(=N4)C5=CC=CC=C5	KTBYKHKWIFIFAK-UHFFFAOYSA-N	C25H27N3O3	InChI=1S/C25H27N3O3/c29-23(25(15-7-8-16-25)20-11-5-2-6-12-20)27-17-13-21(14-18-27)28-24(30)31-22(26-28)19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2		chebi:22160		lincs	LSM-4035;	;formula	C25H27N3O3
chebi:77709				alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')--N-acylsphingosine(1-)		C([C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(*)=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(C)=O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C([O-])=O)O)O)O	beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	C56H95N3O31R	1306.357		chebi:82639		formula	C56H95N3O31R
chebi:69571				ent-Alpinnanin A		DJTINKKXBIBDGX-TXUQEAEVSA-N	(2E)-1-{2,4-dihydroxy-3-[(1R,2E,5S)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenyl-2-hepten-1-yl]-6-methoxyphenyl}-3-phenyl-2-propen-1-one	550.64090	InChI=1S/C35H34O6/c1-41-32-23-31(39)33(35(40)34(32)30(38)22-16-25-11-6-3-7-12-25)29(26-17-20-28(37)21-18-26)14-8-13-27(36)19-15-24-9-4-2-5-10-24/h2-12,14,16-18,20-23,27,29,36-37,39-40H,13,15,19H2,1H3/b14-8+,22-16+/t27-,29-/m1/s1	COc1cc(O)c([C@H](\\C=C\\C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)\\C=C\\c1ccccc1	C35H34O6				pmid	21942765;	;formula	C35H34O6
chebi:62186				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-Manp		(Gal)1 (GlcNAc)1 (Man)1	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-D-Man	beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-mannopyranose	C20H35NO16	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C20H35NO16/c1-5(24)21-9-12(27)17(37-20-16(31)14(29)10(25)6(2-22)35-20)7(3-23)36-19(9)33-4-8-11(26)13(28)15(30)18(32)34-8/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11-,12-,13+,14+,15+,16-,17-,18?,19-,20+/m1/s1	VZIJAGXHAXHZJU-JTSGWPACSA-N	545.48900	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-mannopyranose				kegg	G00387;	;reaxys	5323474;	;formula	C20H35NO16;	;pmid	6194884
chebi:73992				alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranose		2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranose	2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranose	InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12-/m0/s1	VSRVRBXGIRFARR-OUEGHFHCSA-N	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	alpha-L-Rhap-(1->2)-beta-D-Glcp	C12H22O10	326.29710	2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose	6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranose	Neohesperidose				wikipedia	Neohesperidose;	;kegg	C08244;	;hmdb	HMDB29523;	;formula	C12H22O10;	;cas	17074-02-1;	;pmid	22484948	23221119;	;knapsack	C00001143;	;reaxys	1290802
chebi:58168		chebi:64614		1-O-acyl-sn-glycero-3-phosphocholine		C9H19NO7PR	a 1-acyl-sn-glycero-3-phosphocholine	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC([*])=O		chebi:84465	chebi:78191		formula	C9H19NO7PR
chebi:46549				N-(2-hydroxyindan-1-yl)-5-[2-(tert-butylaminocarbonyl)-4-(3-pyridylmethyl)piperazin-1-yl]-4-hydroxy-2-(1-phenylethyl)pentanamide		(2S)-N-tert-butyl-1-[(2S,4S,5S)-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-phenylhexyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide (non-preferred name)	C37H49N5O4	627.81626	[H]O[C@]([H])(C([H])([H])N1C([H])([H])C([H])([H])N(C([H])([H])c2c([H])nc([H])c([H])c2[H])C([H])([H])[C@@]1([H])C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)N([H])[C@@]1([H])c2c([H])c([H])c([H])c([H])c2C([H])([H])[C@@]1([H])O[H])[C@@]([H])(c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])[H]	AITMPVIQUIXEST-FGUNTGOFSA-N	InChI=1S/C37H49N5O4/c1-25(27-12-6-5-7-13-27)31(35(45)39-34-30-15-9-8-14-28(30)19-33(34)44)20-29(43)23-42-18-17-41(22-26-11-10-16-38-21-26)24-32(42)36(46)40-37(2,3)4/h5-16,21,25,29,31-34,43-44H,17-20,22-24H2,1-4H3,(H,39,45)(H,40,46)/t25-,29+,31+,32+,33-,34+/m1/s1	N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4-HYDROXY-2-(1-PHENYLETHYL)-PENTANAMIDE		chebi:46853		pdbechem	XN1;	;formula	C37H49N5O4
chebi:38393				octadeca-9,11-dienoate		[H]C(CCCCCCCC([O-])=O)=CC([H])=CCCCCCC	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/p-1	JBYXPOFIGCOSSB-UHFFFAOYSA-M	C18H31O2	octadeca-9,11-dienoate	279.43754	9,11-octadecadienoate		chebi:25626		formula	C18H31O2
chebi:34930				Pregnenolone acetate		CRRKVZVYZQXICQ-RJJCNJEVSA-N	C23H34O3	358.515	Pregnenolone acetate	3beta-Hydroxypregn-5-en-20-one acetate	InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17-,18-,19+,20-,21-,22-,23+/m0/s1	CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4C(C)=O)[C@@H]3CC=C2C1				cas	1778-02-5;	;kegg	C14658;	;formula	C23H34O3
chebi:115154				2-chloro-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C23H30ClN3O5S	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C	496.021	HHYKIZYLLRVKIM-MRUHUIDDSA-N	InChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-20-11-17(26-33(29,30)22-8-6-5-7-19(22)24)9-10-18(20)23(28)27(3)13-21(15)31-4/h5-11,15-16,21,25-26H,12-14H2,1-4H3/t15-,16+,21-/m0/s1		chebi:24995		lincs	LSM-26615;	;formula	C23H30ClN3O5S
chebi:5754				homoferreirin		5,7-dihydroxy-2',4'-dimethoxyisoflavanone	COc1ccc(C2COc3cc(O)cc(O)c3C2=O)c(OC)c1	LMLDNMHDNFCNCW-UHFFFAOYSA-N	3-(2,4-dimethoxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-1-benzopyran-4-one	C17H16O6	316.30530	InChI=1S/C17H16O6/c1-21-10-3-4-11(14(7-10)22-2)12-8-23-15-6-9(18)5-13(19)16(15)17(12)20/h3-7,12,18-19H,8H2,1-2H3		chebi:38743	chebi:38749		kegg	C10457;	;hmdb	HMDB30111;	;formula	C17H16O6;	;lipid_maps_instance	LMPK12050502;	;cas	482-01-9;	;reaxys	332638;	;knapsack	C00002535
chebi:38376				trans-dodec-9-enoic acid		C12H22O2	12:1, n-1 trans	CC\\C=C\\CCCCCCCC(O)=O	trans-dodec-9-enoic acid	198.30188	9t-Dodecensaeure	C12:1, n-1 trans	(E)-dodec-9-enoic acid	InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-4H,2,5-11H2,1H3,(H,13,14)/b4-3+	(9E)-dodec-9-enoic acid	Dodec-9t-ensaeure	(E)-9-dodecenoic acid	trans-Dodecensaeure	FKLSONDBCYHMOQ-ONEGZZNKSA-N		chebi:38375		reaxys	1767580;	;formula	C12H22O2;	;lipid_maps_instance	LMFA01030041
chebi:83466				diuron-desmethyl		Monomethyldiuron	InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)	N-methyl-N'-(3',4'-dichlorophenyl)-urea	C8H8Cl2N2O	219.06800	IDQHRQQSSQDLTR-UHFFFAOYSA-N	1-(3,4-dichlorophenyl)-3-methylurea	CNC(=O)Nc1ccc(Cl)c(Cl)c1		chebi:23697		cas	3567-62-2;	;pmid	11171526;	;formula	C8H8Cl2N2O;	;reaxys	2805599
chebi:98534				(4S,7S,8S)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-14-[(3-fluorophenyl)carbamoylamino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		596.651	DJGRJRLVSKCCNZ-QSAFDGGLSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C	C30H37FN6O6	InChI=1S/C30H37FN6O6/c1-17-14-37(30(40)34-27-19(3)35-43-20(27)4)18(2)16-42-25-11-10-23(13-24(25)28(38)36(5)15-26(17)41-6)33-29(39)32-22-9-7-8-21(31)12-22/h7-13,17-18,26H,14-16H2,1-6H3,(H,34,40)(H2,32,33,39)/t17-,18-,26+/m0/s1		chebi:24995		lincs	LSM-9913;	;formula	C30H37FN6O6
chebi:69938				Clausine K		C15H13NO4	COc1ccc2c(c1)[nH]c1cc(OC)c(cc21)C(O)=O	271.26800	LDKCHJXUOLZQQV-UHFFFAOYSA-N	InChI=1S/C15H13NO4/c1-19-8-3-4-9-10-6-11(15(17)18)14(20-2)7-13(10)16-12(9)5-8/h3-7,16H,1-2H3,(H,17,18)	2,7-Dimethoxy-9H-carbazole-3-carboxylic acid				pmid	21302964;	;formula	C15H13NO4
chebi:112881				N-(3,4-dimethylphenyl)-4-oxo-3,10-dihydro-2H-pyrimido[1,2-a]benzimidazole-2-carboxamide		CC1=C(C=C(C=C1)NC(=O)C2CC(=O)N3C4=CC=CC=C4NC3=N2)C	C19H18N4O2	PVRGOCGZDQMNHB-UHFFFAOYSA-N	InChI=1S/C19H18N4O2/c1-11-7-8-13(9-12(11)2)20-18(25)15-10-17(24)23-16-6-4-3-5-14(16)21-19(23)22-15/h3-9,15H,10H2,1-2H3,(H,20,25)(H,21,22)	334.373				lincs	LSM-24291;	;formula	C19H18N4O2
chebi:113572				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclohexanecarboxamide		InChI=1S/C31H42N4O6/c1-20-17-35(21(2)19-36)30(38)25-11-8-12-26(33-29(37)22-9-6-5-7-10-22)28(25)41-27(20)18-34(3)31(39)32-23-13-15-24(40-4)16-14-23/h8,11-16,20-22,27,36H,5-7,9-10,17-19H2,1-4H3,(H,32,39)(H,33,37)/t20-,21-,27+/m0/s1	C31H42N4O6	LSKFJJLXCXBANC-NOMHHCBYSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	566.690				lincs	LSM-25004;	;formula	C31H42N4O6
chebi:62443				soyasapogenol A 3-O-beta-glucuronate		C36H57O10	(3beta,21beta,22beta)-21,22,24-trihydroxyolean-12-en-3-yl beta-D-glucopyranosiduronate	649.83180	CZJIMKNMPZTDKL-KYCUXGCASA-M	soyasapogenol A 3-O-beta-D-glucuronate	InChI=1S/C36H58O10/c1-31(2)16-19-18-8-9-21-33(4)12-11-22(45-30-25(40)23(38)24(39)26(46-30)29(43)44)34(5,17-37)20(33)10-13-36(21,7)35(18,6)15-14-32(19,3)28(42)27(31)41/h8,19-28,30,37-42H,9-17H2,1-7H3,(H,43,44)/p-1/t19-,20+,21+,22-,23-,24-,25+,26-,27-,28+,30+,32+,33-,34+,35+,36+/m0/s1	soyasapogenol A 3-O-beta-glucuronide(1-)	[H][C@@]12CC(C)(C)[C@@H](O)[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C		chebi:63551	chebi:35757		pmid	12172845;	;formula	C36H57O10
chebi:93552				N-(3-chlorophenyl)-4-[(1-methyl-2-oxo-4-quinolinyl)oxy]butanamide		CN1C2=CC=CC=C2C(=CC1=O)OCCCC(=O)NC3=CC(=CC=C3)Cl	ALLXDFALYXWCMS-UHFFFAOYSA-N	C20H19ClN2O3	InChI=1S/C20H19ClN2O3/c1-23-17-9-3-2-8-16(17)18(13-20(23)25)26-11-5-10-19(24)22-15-7-4-6-14(21)12-15/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,22,24)	370.830				lincs	LSM-3986;	;formula	C20H19ClN2O3
chebi:23895				ecdysteroid ester		ecdysteroid esters		chebi:35915		formula	
chebi:106952				1-(3,5-dimethyl-4-isoxazolyl)-3-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C28H43N5O6	InChI=1S/C28H43N5O6/c1-17-15-33(18(2)16-34)27(35)23-13-22(30-28(36)31-26-20(4)32-39-21(26)5)10-11-24(23)38-19(3)9-7-8-12-37-25(17)14-29-6/h10-11,13,17-19,25,29,34H,7-9,12,14-16H2,1-6H3,(H2,30,31,36)/t17-,18+,19+,25+/m1/s1	OIOMLIQJBPNRTR-USTRSKKPSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CNC	545.672		chebi:24995		lincs	LSM-18306;	;formula	C28H43N5O6
chebi:118932				2-[(2S,5S,6S)-5-(ethylsulfonylamino)-6-(hydroxymethyl)-2-oxanyl]-N-(4-phenylphenyl)acetamide		DNFBTYFNFJSDKD-PCCBWWKXSA-N	432.535	C22H28N2O5S	CCS(=O)(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3	InChI=1S/C22H28N2O5S/c1-2-30(27,28)24-20-13-12-19(29-21(20)15-25)14-22(26)23-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,19-21,24-25H,2,12-15H2,1H3,(H,23,26)/t19-,20-,21+/m0/s1				lincs	LSM-30381;	;formula	C22H28N2O5S
chebi:6461				lilaline		3-methyl-5-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]pyrrolidin-2-one	CC1CC(NC1=O)c1c(O)cc(O)c2c1oc(-c1ccc(O)cc1)c(O)c2=O	383.35150	YDCRQLJCXBNURP-UHFFFAOYSA-N	C20H17NO7	InChI=1S/C20H17NO7/c1-8-6-11(21-20(8)27)14-12(23)7-13(24)15-16(25)17(26)18(28-19(14)15)9-2-4-10(22)5-3-9/h2-5,7-8,11,22-24,26H,6H2,1H3,(H,21,27)		chebi:52267	chebi:74223		cas	110011-49-9;	;kegg	C10602;	;knapsack	C00002347;	;reaxys	6541427;	;formula	C20H17NO7
chebi:96178				(2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-[2-(2-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C23H29N3O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=N3)O[C@@H]1CN(C)C)[C@H](C)CO	OBRGIGMGBKKHMR-NJNPRVFISA-N	InChI=1S/C23H29N3O4S/c1-17-14-26(18(2)16-27)31(28,29)23-11-9-19(8-10-20-7-5-6-12-24-20)13-21(23)30-22(17)15-25(3)4/h5-7,9,11-13,17-18,22,27H,14-16H2,1-4H3/t17-,18+,22+/m0/s1	443.561		chebi:35618		lincs	LSM-7557;	;formula	C23H29N3O4S
chebi:67011				folates		folate	folate anion	folate anions		chebi:59874		formula	
chebi:45412				2-\{[(R)-\{[4-(aminomethyl)phenyl]amino\}\{[(1R)-1-phenylethyl]amino\}methyl]amino\}ethane-1,1-diol		LPSXGZAUAOMRNU-FZKQIMNGSA-N	C18H26N4O2	2-{[(R)-{[4-(aminomethyl)phenyl]amino}{[(1R)-1-phenylethyl]amino}methyl]amino}ethane-1,1-diol	InChI=1S/C18H26N4O2/c1-13(15-5-3-2-4-6-15)21-18(20-12-17(23)24)22-16-9-7-14(11-19)8-10-16/h2-10,13,17-18,20-24H,11-12,19H2,1H3/t13-,18-/m1/s1	C[C@@H](N[C@@H](NCC(O)O)Nc1ccc(CN)cc1)c1ccccc1	330.42460		chebi:63733		pdb	1YNK;	;pmid	16026161;	;formula	C18H26N4O2
chebi:17962		chebi:13256	chebi:3269	chebi:13269	chebi:20868		CDP-diacylglycerol		1,2-Diacyl-sn-glycero-3-cytidine-5'-diphosphate	C14H19N3O15P2R2	cytidine 5'-(3-{1-[(2S)-2,3-bis(acyloxy)propyl]} trihydrogen diphosphate)	CDP-diacylglycerols	CDP-DAG	Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@H]2O)c(=O)n1	CDPdiacylglycerol	531.25930	CDP-1,2-diacylglycerol		chebi:35774		kegg	C00269;	;pmid	12950685;	;formula	C14H19N3O15P2R2;	;lipid_maps_instance	LMGP13010000
chebi:113756				1-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		541.683	GCOOUUHDYUHFBZ-LZJCXSABSA-N	InChI=1S/C29H43N5O5/c1-18-14-34(19(2)17-35)28(36)24-13-23(30-29(37)31-27-20(3)32-39-21(27)4)11-12-25(24)38-26(18)16-33(5)15-22-9-7-6-8-10-22/h11-13,18-19,22,26,35H,6-10,14-17H2,1-5H3,(H2,30,31,37)/t18-,19-,26+/m0/s1	C29H43N5O5	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO		chebi:35618		lincs	LSM-25188;	;formula	C29H43N5O5
chebi:33809				digalacturonic acid		C12H18O13	Digalacturonic acid		chebi:33808		kegg	C02273;	;formula	C12H18O13
chebi:41879		chebi:4461	chebi:41873		dexamethasone		dexamethasonum	dexametasona	392.46106	UREBDLICKHMUKA-CXSFZGCWSA-N	[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	16alpha-Methyl-9alpha-fluoro-1-dehydrocortisol	dexamethasone	9alpha-Fluoro-16alpha-methylprednisolone	C22H29FO5	InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1	9-fluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione	Dexamethasone	Decadron	1-Dehydro-16alpha-methyl-9alpha-fluorohydrocortisone		chebi:36885	chebi:77166		wikipedia	Dexamethasone;	;beilstein	2066652;	;kegg	D00292	C15643;	;hmdb	HMDB15364;	;formula	392.46106	C22H29FO5;	;drugbank	DB01234;	;cas	50-02-2;	;patent	GB869511	DE1113690	US3007923;	;pmid	11508649	18272184	18524938;	;reaxys	2066652
chebi:133097				chavicol sulfate		4-allylphenyl sulfate	4-(prop-2-en-1-yl)phenyl sulfate	p-allylphenyl sulfate	4-allylphenol sulfate	213.232	C9H9O4S	KFDHKOFCRYUXLA-UHFFFAOYSA-M	p-allylphenol sulfate	InChI=1S/C9H10O4S/c1-2-3-8-4-6-9(7-5-8)13-14(10,11)12/h2,4-7H,1,3H2,(H,10,11,12)/p-1	C=1C(=CC=C(C1)OS([O-])(=O)=O)CC=C		chebi:58958		formula	C9H9O4S
chebi:77531				(8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid		26:5(omega6)	InChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-25H2,1H3,(H,27,28)/b7-6-,10-9-,13-12-,16-15-,19-18-	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC(O)=O	all-cis-hexacosa-8,11,14,17,20-pentaenoic acid	386.61050	C26H42O2	(8Z,11Z,14Z,17Z,20Z)-hexacosa-8,11,14,17,20-pentaenoic acid	26:5(8Z,11Z,14Z,17Z,20Z)	8Z,11Z,14Z,17Z,20Z-hexacosapentaenoic acid	RDRLIOJIWJTIIV-WMPRHZDHSA-N		chebi:78863	chebi:36009		formula	C26H42O2;	;lipid_maps_instance	LMFA01030845
chebi:122919				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		InChI=1S/C30H30F3N3O5/c31-30(32,33)19-6-8-20(9-7-19)35-29(39)36-21-10-11-25-23(14-21)24-15-22(40-26(17-37)28(24)41-25)16-27(38)34-13-12-18-4-2-1-3-5-18/h1-11,14,22,24,26,28,37H,12-13,15-17H2,(H,34,38)(H2,35,36,39)/t22-,24+,26-,28-/m1/s1	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCCC5=CC=CC=C5	569.573	C30H30F3N3O5	HHORGFBYQNPTJA-UQCMEGJUSA-N				lincs	LSM-34362;	;formula	C30H30F3N3O5
chebi:106174				N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)C)[C@@H](C)CO	564.717	C27H36N2O7S2	InChI=1S/C27H36N2O7S2/c1-6-7-8-10-22-13-14-27-25(15-22)36-26(20(2)17-29(21(3)19-30)38(27,33)34)18-28(4)37(31,32)24-12-9-11-23(16-24)35-5/h9,11-16,20-21,26,30H,6-7,17-19H2,1-5H3/t20-,21+,26-/m1/s1	MIBYCFWLJSOUAV-YZIHRLCOSA-N		chebi:35358		lincs	LSM-17535;	;formula	C27H36N2O7S2
chebi:85490				4-hydroxy-6-(13-hydroxy-2-oxononadecyl)pyran-2-one		CCCCCCC(O)CCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1	4-hydroxy-6-(13-hydroxy-2-oxononadecyl)-2H-pyran-2-one	GSIGBTWKKXKRKO-UHFFFAOYSA-N	InChI=1S/C24H40O5/c1-2-3-4-11-14-20(25)15-12-9-7-5-6-8-10-13-16-21(26)17-23-18-22(27)19-24(28)29-23/h18-20,25,27H,2-17H2,1H3	C24H40O5	4-hydroxy-6-(13-hydroxy-2-oxononadecyl)pyran-2-one	12-hydroxyoctadecanoyl tetraketide pyrone	408.57140		chebi:85511	chebi:35681		pmid	15984864;	;formula	C24H40O5
chebi:95671				N-[[(2R,3S)-8-(2-benzofuranyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide		CQNONDRQNRMLFE-CUMRGQLISA-N	567.631	InChI=1S/C29H30FN3O6S/c1-18-15-33(19(2)17-34)29(35)24-11-21(26-12-20-7-4-5-10-25(20)38-26)14-31-28(24)39-27(18)16-32(3)40(36,37)23-9-6-8-22(30)13-23/h4-14,18-19,27,34H,15-17H2,1-3H3/t18-,19+,27-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC4=CC=CC=C4O3)O[C@H]1CN(C)S(=O)(=O)C5=CC=CC(=C5)F)[C@H](C)CO	C29H30FN3O6S		chebi:35358		lincs	LSM-7050;	;formula	C29H30FN3O6S
chebi:133646				1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion		1-(1-enyl-palmitoyl)-2-docosahexaenoyl-GPE (P-16:0/22:6)	748.026	2-azaniumylethyl (2R)-2-{[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy}-3-{[(1Z)-hexadec-1-en-1-yl]oxy}propyl phosphate	C43H74NO7P	InChI=1S/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,35,38,42H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-,38-35-/t42-/m1/s1	[C@@H](OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(CO/C=C\\CCCCCCCCCCCCCC)COP(OCC[NH3+])(=O)[O-]	1-(1-enyl-palmitoyl)-2-docosahexaenoyl-GPE	WVGALBKSWOUIEZ-XNHMFJFDSA-N	GPE(P-16:0/22:6)		chebi:77290		formula	C43H74NO7P
chebi:33678				7-hydroxycoumarin O(7)-glucosiduronic acid		2-oxo-2H-chromen-7-yl beta-D-glucopyranosiduronic acid	O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccc2ccc(=O)oc2c1	PRYLPCLGPXGILY-DKBOKBLXSA-N	7-Hydroxycoumarin glucuronide	338.26630	C15H14O9	7-hydroxycoumarin O-glucuronide	2-Oxo-2H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid	InChI=1S/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1		chebi:15341		cas	66695-14-5;	;beilstein	48507;	;formula	C15H14O9
chebi:75371				isovitexin 7-O-[isoferuloyl]-glucoside		COc1ccc(\\C=C\\C(=O)OCC2OC(Oc3cc4oc(cc(=O)c4c(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1O	C37H38O18	UUWSFKIJEPJWBM-QJBYDKKXSA-N	(1S)-1,5-anhydro-1-[5-hydroxy-7-({6-O-[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-D-glucopyranosyl}oxy)-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol	InChI=1S/C37H38O18/c1-50-20-8-2-15(10-18(20)40)3-9-26(42)51-14-25-30(44)33(47)35(49)37(55-25)54-23-12-22-27(19(41)11-21(52-22)16-4-6-17(39)7-5-16)31(45)28(23)36-34(48)32(46)29(43)24(13-38)53-36/h2-12,24-25,29-30,32-40,43-49H,13-14H2,1H3/b9-3+/t24-,25?,29-,30-,32+,33+,34-,35-,36+,37?/m1/s1	770.68680		chebi:36087		formula	C37H38O18
chebi:83233				Mo(=O)(=S)-molybdopterin cofactor		C10H12MoN5O7PS3	thiomolybdopterin cofactor	moco (sulfide)	MoOS(OH)Dtpp-mP	537.34000	{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(oxo)thioxomolybdate	MoOS-molybdopterin cofactor	InChI=1S/C10H14N5O6PS2.Mo.O.S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;+2;;/p-2/t2-,3+,9-;;;/m1.../s1	QNGJROMMAHOOFQ-JSUDGWJLSA-L	molybdenum cofactor (sulfide)	Nc1nc2N[C@@H]3O[C@H](COP(O)(O)=O)C4=C(S[Mo](=O)(=S)S4)[C@@H]3Nc2c(=O)[nH]1				hmdb	HMDB59640;	;pmid	15561708	18258600;	;formula	C10H12MoN5O7PS3;	;metacyc	CPD-8124
chebi:49955		chebi:30515	chebi:49954		tungsten(6+)		tungsten(VI) cation	Tungsten, ion (W6+)	tungsten(6+) ion	FZFRVZDLZISPFJ-UHFFFAOYSA-N	TUNGSTEN ION	InChI=1S/W/q+6	tungsten(6+)	W(6+)	183.84000	W	[W+6]				cas	22541-27-1;	;pdbechem	W;	;gmelin	8443;	;formula	183.84000	W
chebi:64259				(6E)-8-oxolinalool		InChI=1S/C10H16O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,8,12H,1,5,7H2,2-3H3/b9-6+	C\\C(C=O)=C/CCC(C)(O)C=C	(6E)-8-oxolinalool	(E)-8-oxolinalool	168.23280	HRVZNWRZLYDLBU-RMKNXTFCSA-N	C10H16O2	(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienal	trans-8-oxolinalool		chebi:51688	chebi:26878		pmid	2295633;	;formula	C10H16O2;	;reaxys	1928490
chebi:34362				4,3',5'-Trichloro-4'-biphenol		4,3',5'-Trichloro-4'-biphenol	Oc1c(Cl)cc(cc1Cl)-c1ccc(Cl)cc1	273.543	3,4',5-Trichloro-4-biphenylol	C12H7Cl3O	InChI=1S/C12H7Cl3O/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6,16H	OICMUGIRBDYVOV-UHFFFAOYSA-N		chebi:23697		cas	4400-06-0;	;kegg	C14737;	;formula	C12H7Cl3O
chebi:6178				L-arabinofuranose		InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5?/m0/s1	HMFHBZSHGGEWLO-HWQSCIPKSA-N	OC[C@@H]1OC(O)[C@H](O)[C@H]1O	L-Arabinofuranose	150.12990	C5H10O5	L-arabinofuranose		chebi:30849		beilstein	1904880;	;kegg	C06115;	;pmid	24036380	11206446	22499274	17336832	22549013;	;formula	C5H10O5
chebi:72710				cis-dihomoaconitate(3-)		C8H7O6	(1Z)-pent-1-ene-1,2,5-tricarboxylate	InChI=1S/C8H10O6/c9-6(10)3-1-2-5(8(13)14)4-7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b5-4-	WXZASCSXAMHFCX-PLNGDYQASA-K	(Z)-dihomoaconitate(3-)	cis-(homo)2aconitate	[O-]C(=O)CCC\\C(=C\\C([O-])=O)C([O-])=O	199.13760	cis-dihomoaconitate		chebi:27092		metacyc	CPD-153;	;formula	C8H7O6
chebi:37146				molybdopterin dinucleotide		molybdopterin dinucleotides		chebi:47885		
chebi:107108				2-(4-nitrophenyl)-4-thiazolecarboxylic acid ethyl ester		InChI=1S/C12H10N2O4S/c1-2-18-12(15)10-7-19-11(13-10)8-3-5-9(6-4-8)14(16)17/h3-7H,2H2,1H3	278.285	XQBNPFPSRBLFHV-UHFFFAOYSA-N	C12H10N2O4S	CCOC(=O)C1=CSC(=N1)C2=CC=C(C=C2)[N+](=O)[O-]				lincs	LSM-18462;	;formula	C12H10N2O4S
chebi:110628				N-[(5S,6R,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		PGMRKFIOHDIEMF-HHJKRLRDSA-N	501.591	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3F	C27H36FN3O5	InChI=1S/C27H36FN3O5/c1-18-13-31(14-20-8-6-7-9-23(20)28)19(2)16-36-24-12-21(29-26(32)17-34-4)10-11-22(24)27(33)30(3)15-25(18)35-5/h6-12,18-19,25H,13-17H2,1-5H3,(H,29,32)/t18-,19+,25-/m1/s1		chebi:24995		lincs	LSM-22073;	;formula	C27H36FN3O5
chebi:28765		chebi:26038	chebi:8135	chebi:26037		phosphatidylinositol phosphate		phosphatidylinositol phosphates		chebi:18179		pmid	2538726	16441841;	;formula	
chebi:87403				Me-YTM-T		InChI=1S/C35H29N5O8S/c1-14-13-40(34(45)20-7-15-8-24(41)26(47-2)11-19(15)36-20)23-12-25(42)28-18(27(14)23)10-21(37-28)33(44)39-6-5-16-17-9-22(35(46)49-4)38-29(17)32(48-3)31(43)30(16)39/h7-13,36-38,41-43H,5-6H2,1-4H3	C12=C3C(=C(C(=C1NC(=C2)C(SC)=O)OC)O)N(CC3)C(=O)C4=CC5=C(N4)C(=CC6=C5C(=CN6C(=O)C7=CC8=C(N7)C=C(C(=C8)O)OC)C)O	SNIKUAHTCDOHBZ-UHFFFAOYSA-N	S-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-8-methyl-3,6-dihydropyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbothioate	C35H29N5O8S	methyl YTM-T	methylated YTM-T	679.701		chebi:35618	chebi:51277		pmid	22612591;	;formula	C35H29N5O8S;	;reaxys	22725945
chebi:104444				3-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		CTXMNAKEZUVJQX-QLVXXPONSA-N	C31H38N4O7S	610.723	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CN=CC=C4	InChI=1S/C31H38N4O7S/c1-21-18-35(30(36)14-23-8-7-13-32-17-23)22(2)20-42-28-15-24(11-12-27(28)31(37)34(3)19-29(21)41-5)33-43(38,39)26-10-6-9-25(16-26)40-4/h6-13,15-17,21-22,29,33H,14,18-20H2,1-5H3/t21-,22-,29+/m1/s1		chebi:24995		lincs	LSM-15808;	;formula	C31H38N4O7S
chebi:103299				LSM-14643		421.533	ZMVMPHHWVOTKTD-JWPNJBJBSA-N	InChI=1S/C25H31N3O3/c1-4-9-18-12-13-20-23-22(24(30)26-16(3)17-10-7-6-8-11-17)19(15-29)21(27(23)5-2)14-28(20)25(18)31/h4,6-13,16,19,21-23,29H,5,14-15H2,1-3H3,(H,26,30)/t16-,19-,21-,22+,23+/m0/s1	C25H31N3O3	CCN1[C@H]2CN3C(=CC=C(C3=O)C=CC)[C@@H]1[C@@H]([C@H]2CO)C(=O)N[C@@H](C)C4=CC=CC=C4		chebi:46770		lincs	LSM-14643;	;formula	C25H31N3O3
chebi:83306				(2R,5S)-4-dodecyl-2,5-dimethylmorpholine		(2R,5S)-4-dodecyl-2,5-dimethylmorpholine	ZFZYQMQYEVIHMY-ZWKOTPCHSA-N	C18H37NO	283.49250	InChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-18(3)20-16-17(19)2/h17-18H,4-16H2,1-3H3/t17-,18+/m0/s1	CCCCCCCCCCCCN1C[C@@H](C)OC[C@@H]1C		chebi:83299		formula	C18H37NO
chebi:131836				7-amido-7-deazaguanosine		C12H15N5O6	325.278	N1C(=NC2=C(C1=O)C(=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(N)=O)N	InChI=1S/C12H15N5O6/c13-8(21)3-1-17(9-5(3)10(22)16-12(14)15-9)11-7(20)6(19)4(2-18)23-11/h1,4,6-7,11,18-20H,2H2,(H2,13,21)(H3,14,15,16,22)/t4-,6-,7-,11-/m1/s1	2-amino-4-oxo-7-beta-D-ribofuranosyl-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-5-carboxamide	CNQDKAFKNBVKDW-RPKMEZRRSA-N		chebi:50660	chebi:37622		pmid	20129918	26929322;	;formula	C12H15N5O6;	;reaxys	4571964
chebi:115280				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C26H34N4O5/c1-6-24(31)28-20-9-10-22-21(12-20)26(33)29(4)15-23(34-5)17(2)14-30(18(3)16-35-22)25(32)19-8-7-11-27-13-19/h7-13,17-18,23H,6,14-16H2,1-5H3,(H,28,31)/t17-,18+,23+/m0/s1	WCPNWHOTSKXGIK-YZZKKUAISA-N	482.573	C26H34N4O5	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C		chebi:24995		lincs	LSM-26737;	;formula	C26H34N4O5
chebi:106448				N-[(4S,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C28H38N4O5/c1-19-15-32(26(33)17-30(3)4)20(2)18-37-24-13-12-22(29-27(34)21-10-8-7-9-11-21)14-23(24)28(35)31(5)16-25(19)36-6/h7-14,19-20,25H,15-18H2,1-6H3,(H,29,34)/t19-,20-,25+/m0/s1	C28H38N4O5	510.626	OXVANDDYVOZFBN-ZYLNGJIFSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C		chebi:24995		lincs	LSM-17807;	;formula	C28H38N4O5
chebi:100960				N-[(2R,4aR,12aS)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide		CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6	GPWYEVCXUJXIOI-ZQSLEGLSSA-N	C31H30FN3O7	InChI=1S/C31H30FN3O7/c1-35-24-9-8-20(14-29(36)33-15-18-6-10-26-27(12-18)41-17-40-26)42-28(24)16-39-25-11-7-19(13-22(25)31(35)38)34-30(37)21-4-2-3-5-23(21)32/h2-7,10-13,20,24,28H,8-9,14-17H2,1H3,(H,33,36)(H,34,37)/t20-,24-,28-/m1/s1	575.585				lincs	LSM-12333;	;formula	C31H30FN3O7
chebi:72645				12-HEPE		C20H30O3	MCRJLMXYVFDXLS-QGQBRVLBSA-N	CC\\C=C/C\\C=C/CC(O)\\C=C\\C=C/C\\C=C/CCCC(O)=O	(5Z,8Z,10E,14Z,17Z)-12-hydroxyeicosa-5,8,10,14,17-pentaenoic acid	(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoic acid	12-hydroxy-5Z,8Z,10E,14Z,17Z-icosapentaenoic acid	318.45040	(+-)-12-HEPE	12-hydroxyicosa-(5Z,8Z,10E,14Z,17Z)-pentaenoic acid	(+-)-12-hydroxy-5Z,8Z,10E,14Z,17Z-eicosapentaenoic acid	InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+		chebi:72799		hmdb	HMDB10202;	;formula	C20H30O3;	;lipid_maps_instance	LMFA03070031
chebi:44332				N-(CARBOXYCARBONYL)-D-PHENYLALANINE		237.20878	InChI=1S/C11H11NO5/c13-9(11(16)17)12-8(10(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m1/s1	C11H11NO5	N-(carboxycarbonyl)-D-phenylalanine	ULQWGBCNOHBNDB-MRVPVSSYSA-N	N-(CARBOXYCARBONYL)-D-PHENYLALANINE	[H]OC(=O)C(=O)N([H])[C@@]([H])(C(=O)O[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]				lincs	LSM-6270;	;pdbechem	NDF;	;formula	C11H11NO5
chebi:32542				garosamine		3-deoxy-4-C-methyl-3-(methylamino)-L-arabinopyranose	C7H15NO4	3-deoxy-4-C-methyl-3-methylamino-L-arabinopyranose	VXWORWYFOFDZLY-FYBJJZIISA-N	CN[C@@H]1[C@@H](O)C(O)OC[C@]1(C)O	InChI=1S/C7H15NO4/c1-7(11)3-12-6(10)4(9)5(7)8-2/h4-6,8-11H,3H2,1-2H3/t4-,5-,6?,7+/m1/s1	177.19834	Garosamin	garosamine	Gerosamin				beilstein	2411714;	;reaxys	2411714;	;formula	C7H15NO4
chebi:59193				2-iminio-3-(indol-3-yl)propanoate		202.20930	2-iminio-3-(1H-indol-3-yl)propanoate	LKYWXXAVLLVJAS-UHFFFAOYSA-N	2-iminio-3-(indol-3-yl)propanoate	InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)	[O-]C(=O)C(=[NH2+])Cc1c[nH]c2ccccc12	C11H10N2O2				formula	C11H10N2O2
chebi:34675				bis(2-ethylhexyl) adipate		DEHA	bis(2-ethylhexyl) hexanedioate	Diethylhexyl adipate	370.56650	Dioctyl adipate	BEHA	SAOKZLXYCUGLFA-UHFFFAOYSA-N	adipic acid bis(2-ethylhexyl) ester	InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3	Di(2-ethylhexyl) adipate	bis(2-ethylhexyl) adipate	C22H42O4	CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC		chebi:33308		wikipedia	Bis(2-ethylhexyl)_adipate;	;kegg	C14240;	;hmdb	HMDB40270;	;formula	C22H42O4;	;cas	103-23-1;	;pmid	24016063	23246700	6697017	7781821	23356645	16303285;	;reaxys	1803774
chebi:93648				5-(2-furanylmethylidene)imidazolidine-2,4-dione		NTRZCUHJPUNEDE-UHFFFAOYSA-N	C8H6N2O3	178.145	InChI=1S/C8H6N2O3/c11-7-6(9-8(12)10-7)4-5-2-1-3-13-5/h1-4H,(H2,9,10,11,12)	C1=COC(=C1)C=C2C(=O)NC(=O)N2				lincs	LSM-4118;	;formula	C8H6N2O3
chebi:125115				(1S,5R)-3-[(2-methoxyphenyl)methyl]-7-[4-(3-pyridinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		InChI=1S/C24H25N3O/c1-28-23-7-3-2-5-20(23)14-27-15-21-24(22(16-27)26-21)18-10-8-17(9-11-18)19-6-4-12-25-13-19/h2-13,21-22,24,26H,14-16H2,1H3/t21-,22+,24?	USAGOPRSHTYZNS-RIKCKFAHSA-N	371.476	C24H25N3O	COC1=CC=CC=C1CN2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CN=CC=C5				lincs	LSM-36577;	;formula	C24H25N3O
chebi:29472				2-heptyl-3-hydroxy-4-quinolone		2-Heptyl-3-hydroxy-quinolone	CEIUIHOQDSVZJQ-UHFFFAOYSA-N	Pseudomonas quinolone signal	2-heptyl-3-hydroxy-4(1H)-quinolone	PQS	CCCCCCCc1[nH]c2ccccc2c(=O)c1O	2-heptyl-3-hydroxy-quinolone	259.34340	2-heptyl-3-hydroxyquinolin-4(1H)-one	InChI=1S/C16H21NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,19H,2-6,11H2,1H3,(H,17,18)	C16H21NO2				metacyc	CPD-12838;	;kegg	C11848;	;pmid	21614486	18704225	20967360	20494992;	;formula	C16H21NO2;	;reaxys	12490342
chebi:42362		chebi:36533	chebi:42360		(6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene		C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	206.36694	JXBSHSBNOVLGHF-BUJBXKITSA-N	(6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene	InChI=1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3/b14-6+,15-12+	(6E,10E)-2,6,10-TRIMETHYLDODECA-2,6,10-TRIENE	C15H26		chebi:36534		beilstein	1816343	1748256;	;pdbechem	FAR;	;formula	206.36694	C15H26
chebi:59345				5,6,7,8-tetrahydrosarcinapterin		InChI=1S/C35H52N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14-15,18-22,25,27-29,34,37,40,43-44,49-51H,7-13H2,1-2H3,(H,39,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H4,36,38,41,42,53)/t14-,15+,18+,19+,20-,21+,22-,25+,27+,28-,29-,34+/m1/s1	905.79660	H4SPT	C35H52N7O19P	[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1	DOMRFGVDYQUXCH-HXBMNFMZSA-N	Tetrahydrosarcinapterin				cas	137360-17-9;	;kegg	C18802;	;formula	C35H52N7O19P
chebi:65329				LY294002		2-(morpholin-4-yl)-8-phenyl-4H-chromen-4-one	O=c1cc(oc2c(cccc12)-c1ccccc1)N1CCOCC1	CZQHHVNHHHRRDU-UHFFFAOYSA-N	InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2	2-(4-morpholinyl)-8-phenyl-4H-1-benzopyran-4-one	2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one	C19H17NO3	307.34320	LY 294002				pdbechem	LY2;	;kegg	C15195;	;formula	C19H17NO3;	;cas	154447-36-6;	;drugbank	DB02656;	;pmid	18621031	25351625	25488290	11517177	24666011	24975165	26424017;	;lincs	LSM-2597;	;reaxys	8156139
chebi:3158				Boschnialactone		Boschnialactone	VGWJUWSHYRJZKH-BWZBUEFSSA-N	InChI=1S/C9H14O2/c1-6-2-3-7-4-9(10)11-5-8(6)7/h6-8H,2-5H2,1H3/t6-,7-,8-/m1/s1	C[C@@H]1CC[C@@H]2CC(=O)OC[C@H]12	C9H14O2	154.207		chebi:37668		cas	17957-87-8;	;kegg	C09772;	;knapsack	C00003074;	;formula	C9H14O2
chebi:113250				4-[oxo-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methyl]-1-piperazinecarboxylic acid ethyl ester		CVWRUIBDKGFONX-UHFFFAOYSA-N	InChI=1S/C24H27N3O4/c1-2-30-24(29)27-15-13-26(14-16-27)23(28)19-11-12-21-20(17-19)25-22(31-21)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-12,17H,2,6,9-10,13-16H2,1H3	C24H27N3O4	CCOC(=O)N1CCN(CC1)C(=O)C2=CC3=C(C=C2)OC(=N3)CCCC4=CC=CC=C4	421.490				lincs	LSM-24661;	;formula	C24H27N3O4
chebi:92240				6-(2-chlorophenyl)-N-[(4-methyl-2-thiophenyl)methyl]-4-quinazolinamine		DWLQSAQGQVNVSU-UHFFFAOYSA-N	InChI=1S/C20H16ClN3S/c1-13-8-15(25-11-13)10-22-20-17-9-14(6-7-19(17)23-12-24-20)16-4-2-3-5-18(16)21/h2-9,11-12H,10H2,1H3,(H,22,23,24)	CC1=CSC(=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC=CC=C4Cl	365.881	C20H16ClN3S				lincs	LSM-2291;	;formula	C20H16ClN3S
chebi:29753				arsonite(2-)		hydridodioxidoarsenate(2-)	MPBCULOORJNCSW-UHFFFAOYSA-N	[H][As]([O-])[O-]	arsonite	107.92834	InChI=1S/AsHO2/c2-1-3/h1H/q-2	AsHO2	[AsHO2](2-)				formula	AsHO2
chebi:46792				hydroxypolyether		hydroxypolyether		chebi:46789	chebi:46774		
chebi:111756				N-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclohexanecarboxamide		431.569	ROULRCQEBOLPNZ-LLGFUMIMSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)C)[C@@H](C)CO	InChI=1S/C24H37N3O4/c1-16-13-27(17(2)15-28)24(30)19-11-8-12-20(22(19)31-21(16)14-26(3)4)25-23(29)18-9-6-5-7-10-18/h8,11-12,16-18,21,28H,5-7,9-10,13-15H2,1-4H3,(H,25,29)/t16-,17+,21-/m1/s1	C24H37N3O4				lincs	LSM-23170;	;formula	C24H37N3O4
chebi:39112				bosutinib		530.44576	Bosutinib	InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)	UBPYILGKFZZVDX-UHFFFAOYSA-N	4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl-1-piperazinyl)propoxy)-3-quinolinecarbonitrile	SKI 606	SKI-606	C26H29Cl2N5O3	4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile	COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl		chebi:35618	chebi:23697	chebi:18379		wikipedia	Bosutinib;	;cas	380843-75-4;	;pdbechem	DB8;	;kegg	D03252;	;formula	C26H29Cl2N5O3;	;beilstein	9100307;	;reaxys	9100307;	;lincs	LSM-1190;	;pmid	22588706	22937303	21691746	21680801	22371878	22311495	22036634	22179664	22471705	21544849	22884766	22949154	21148045	22037769	22462037	19509264	19039322	21700731	22031512	21865346	18483306	22271876	22065400	22830347	22493660	22915985	22425385
chebi:91457				N-[4-[1-[4-(4-acetyl-1-piperazinyl)cyclohexyl]-4-amino-3-pyrazolo[3,4-d]pyrimidinyl]-2-methoxyphenyl]-1-methyl-2-indolecarboxamide		ZMNWFTYYYCSSTF-UHFFFAOYSA-N	CC(=O)N1CCN(CC1)C2CCC(CC2)N3C4=C(C(=N3)C5=CC(=C(C=C5)NC(=O)C6=CC7=CC=CC=C7N6C)OC)C(=NC=N4)N	InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)	621.733	C34H39N9O3				lincs	LSM-1214;	;formula	C34H39N9O3
chebi:131383				2,2,4,4,6,8,8-heptamethylnonane		CC(CC(CC(CC(C)(C)C)C)(C)C)(C)C	isocetane	226.442	heptamethylnonane	VCLJODPNBNEBKW-UHFFFAOYSA-N	InChI=1S/C16H34/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7/h13H,10-12H2,1-9H3	C16H34	2,2,4,4,6,8,8-heptamethylnonane		chebi:18310		cas	4390-04-9;	;wikipedia	Isocetane;	;reaxys	1840009;	;formula	C16H34
chebi:16744		chebi:26229	chebi:14878	chebi:8383		pregna-4,9(11)-diene-3,20-dione		312.44582	pregna-4,9(11)-diene-3,20-dione	Pregna-4,9(11)-diene-3,20-dione	InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,12,16-18H,4-8,10-11H2,1-3H3/t16-,17+,18-,20-,21+/m0/s1	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)C1=CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O	C21H28O2	LCXMRSLFWMMCAS-WRJHFWDFSA-N		chebi:36885	chebi:47788		kegg	C04084;	;formula	C21H28O2
chebi:96724				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-phenoxybenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)N=N2)[C@@H](C)CO	SYWTUHWEQAODFK-VHSZZVNMSA-N	C28H37N5O6S	571.690	InChI=1S/C28H37N5O6S/c1-21-16-33(22(2)19-34)28(35)10-7-15-32-17-23(29-30-32)20-38-27(21)18-31(3)40(36,37)26-13-11-25(12-14-26)39-24-8-5-4-6-9-24/h4-6,8-9,11-14,17,21-22,27,34H,7,10,15-16,18-20H2,1-3H3/t21-,22+,27+/m1/s1		chebi:35618		lincs	LSM-8103;	;formula	C28H37N5O6S
chebi:65464				balsaminolate		NNKGFBSOJQBFRK-UHFFFAOYSA-M	InChI=1S/C12H10O4.Na/c13-6-5-9-10(14)7-3-1-2-4-8(7)11(15)12(9)16;/h1-4,13,16H,5-6H2;/q;+1/p-1	240.18720	[Na+].OCCC1=C([O-])C(=O)c2ccccc2C1=O	C12H9NaO4	sodium 3-(2-hydroxyethyl)-1,4-dioxo-1,4-dihydronaphthalen-2-olate	sodium 2-hydroxide-3-(2-hydroxyethyl)napthalene-1,4-dione				pmid	12033510;	;formula	C12H9NaO4;	;reaxys	9597370
chebi:94860				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea		InChI=1S/C30H36N4O7S/c1-20-17-34(21(2)19-35)29(36)25-11-8-12-26(32-30(37)31-22-9-6-5-7-10-22)28(25)41-27(20)18-33(3)42(38,39)24-15-13-23(40-4)14-16-24/h5-16,20-21,27,35H,17-19H2,1-4H3,(H2,31,32,37)/t20-,21-,27+/m0/s1	FVBMANNWVHBCBY-NOMHHCBYSA-N	596.697	C30H36N4O7S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO		chebi:35358		lincs	LSM-6079;	;formula	C30H36N4O7S
chebi:130807				1-[(1R,2aR,8bR)-2-[(3-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone		C1[C@H]2[C@H]([C@@H](N2C(=O)C3=CC(=CC=C3)F)CO)C4=CC=CC=C4N1C(=O)CC5=CC=CC=C5	IRGPAELJLNMAJN-SONWIMMPSA-N	InChI=1S/C26H23FN2O3/c27-19-10-6-9-18(14-19)26(32)29-22-15-28(24(31)13-17-7-2-1-3-8-17)21-12-5-4-11-20(21)25(22)23(29)16-30/h1-12,14,22-23,25,30H,13,15-16H2/t22-,23-,25+/m0/s1	C26H23FN2O3	430.472				lincs	LSM-42356;	;formula	C26H23FN2O3
chebi:89295				PI(22:3(10Z,13Z,16Z)/18:3(9Z,12Z,15Z))		Phosphatidylinositol(22:3w6/18:3w3)	PI(22:3w6/18:3w3)	1-(10Z,13Z,16Z-Docosatrienoyl)-2-(9Z,12Z,15Z-octadeatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(22:3n6/18:3n3)	InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,41,44-49,52-56H,3-5,7,9-10,15-16,20,24-40H2,1-2H3,(H,57,58)/b8-6-,13-11-,14-12-,19-17-,22-21-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	1-(10Z,13Z,16Z-Docosatrienoyl)-2-a-linolenoyl-sn-glycero-3-phosphoinositol	911.151	PI(40:6)	Phosphatidylinositol(22:3/18:3)	OMBBFDFDCMFWTB-YMBWUVAOSA-N	PIno(22:3n6/18:3n3)	PIno(22:3w6/18:3w3)	Phosphatidylinositol(40:6)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])(O)=O	PIno(22:3/18:3)	C49H83O13P	[(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(22:3n6/18:3n3)	1-(10Z,13Z,16Z-Docosatrienoyl)-2-alpha-linolenoyl-sn-glycero-3-phosphoinositol	PI(22:3/18:3)	PIno(40:6)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09911;	;metacyc	Phosphatidylinositols;	;formula	C49H83O13P;	;pmid	20671299
chebi:80009				A 80987		SSIBMWPFXYSVEK-CUPIEXAXSA-N	CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1	653.76720	C37H43N5O6	InChI=1S/C37H43N5O6/c1-26(2)34(42-37(46)48-25-30-17-9-10-19-39-30)35(44)41-32(21-28-14-7-4-8-15-28)33(43)22-31(20-27-12-5-3-6-13-27)40-36(45)47-24-29-16-11-18-38-23-29/h3-19,23,26,31-34,43H,20-22,24-25H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)/t31-,32-,33-,34-/m0/s1		chebi:22475		cas	144141-97-9;	;kegg	C15661;	;formula	C37H43N5O6
chebi:57561				L-threonate		L-threonate	135.09540	(2R,3S)-2,3,4-trihydroxybutanoate	OC[C@H](O)[C@@H](O)C([O-])=O	JPIJQSOTBSSVTP-STHAYSLISA-M	InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m0/s1	C4H7O5		chebi:15243	chebi:36059		beilstein	4973909;	;gmelin	2406678;	;formula	C4H7O5
chebi:82006				Mycinamicin I		CC[C@H]1OC(=O)\\C=C\\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@H]2O[C@@H]2[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	C37H61NO12	QABCJBNUVVMWAL-QBPANRIESA-N	711.87970	InChI=1S/C37H61NO12/c1-11-27-24(18-45-37-35(44-10)34(43-9)30(41)23(6)47-37)33-28(49-33)14-13-26(39)20(3)16-21(4)32(19(2)12-15-29(40)48-27)50-36-31(42)25(38(7)8)17-22(5)46-36/h12-15,19-25,27-28,30-37,41-42H,11,16-18H2,1-10H3/b14-13+,15-12+/t19-,20+,21-,22+,23+,24+,25-,27+,28+,30+,31+,32+,33+,34+,35+,36-,37+/m0/s1		chebi:25106		cas	73665-15-3;	;kegg	C18845;	;formula	C37H61NO12
chebi:9720				Trihexyphenidyl		OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1	301.467	Trihexyphenidyl	HWHLPVGTWGOCJO-UHFFFAOYSA-N	InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2	C20H31NO				cas	144-11-6;	;lincs	LSM-5060;	;kegg	C07171	D08638;	;formula	C20H31NO
chebi:72665				12,13-DiHOME		(9Z)-12,13-dihydroxyoctadec-9-enoic acid	CCCCCC(O)C(O)C\\C=C/CCCCCCCC(O)=O	InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-	Isoleukotoxin	12,13-DHOA	12,13-dihydroxy-9Z-octadecenoic acid	C18H34O4	314.46020	(9Z)-12,13-Dihydroxyoctadec-9-enoic acid	12,13-DHOME	CQSLTKIXAJTQGA-FLIBITNWSA-N		chebi:72662		kegg	C14829;	;hmdb	HMDB04705;	;reaxys	1973358;	;formula	C18H34O4;	;lipid_maps_instance	LMFA02000230
chebi:104729				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		UGHRLCJQQBYBPV-VLECTGLKSA-N	C28H40N4O5	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CNC	512.642	InChI=1S/C28H40N4O5/c1-19-17-32(20(2)18-33)28(35)24-15-23(31-27(34)22-10-12-30-13-11-22)8-9-25(24)37-21(3)7-5-6-14-36-26(19)16-29-4/h8-13,15,19-21,26,29,33H,5-7,14,16-18H2,1-4H3,(H,31,34)/t19-,20-,21-,26-/m1/s1		chebi:24995		lincs	LSM-16092;	;formula	C28H40N4O5
chebi:81707				Mafoprazine mesylate		C23H32FN3O6S	InChI=1S/C22H28FN3O3.CH4O3S/c1-17(27)24-18-8-9-21(22(16-18)28-2)29-15-5-10-25-11-13-26(14-12-25)20-7-4-3-6-19(20)23;1-5(2,3)4/h3-4,6-9,16H,5,10-15H2,1-2H3,(H,24,27);1H3,(H,2,3,4)	CS(O)(=O)=O.COc1cc(NC(C)=O)ccc1OCCCN1CCN(CC1)c1ccccc1F	497.58000	SEUMNMFHYBUUEX-UHFFFAOYSA-N				kegg	C18361;	;formula	C23H32FN3O6S
chebi:117377				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C21H25N3O6S	InChI=1S/C21H25N3O6S/c1-31(27,28)24-14-2-3-18-16(8-14)17-9-15(29-19(12-25)21(17)30-18)10-20(26)23-11-13-4-6-22-7-5-13/h2-8,15,17,19,21,24-25H,9-12H2,1H3,(H,23,26)/t15-,17-,19+,21+/m1/s1	IMSLJZJFFZYXRC-DOSUHQCWSA-N	447.507	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=NC=C4		chebi:35358		lincs	LSM-28826;	;formula	C21H25N3O6S
chebi:127225				(2S,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		InChI=1S/C31H39N3O3/c1-22-18-34(23(2)21-35)31(36)27-12-9-13-28(32(3)4)30(27)37-29(22)20-33(5)19-24-14-16-26(17-15-24)25-10-7-6-8-11-25/h6-17,22-23,29,35H,18-21H2,1-5H3/t22-,23-,29-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	C31H39N3O3	QJCPDZQSNHMPQE-VDWGHMIBSA-N	501.661				lincs	LSM-38785;	;formula	C31H39N3O3
chebi:99057				N-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]acetamide		427.560	ZAZOOTZCNDNOOW-NZSAHSFTSA-N	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCCCN(C)C	C20H33N3O5S	InChI=1S/C20H33N3O5S/c1-15-5-8-17(9-6-15)29(26,27)22-18-10-7-16(28-19(18)14-24)13-20(25)21-11-4-12-23(2)3/h5-6,8-9,16,18-19,22,24H,4,7,10-14H2,1-3H3,(H,21,25)/t16-,18+,19-/m1/s1				lincs	LSM-10436;	;formula	C20H33N3O5S
chebi:95093				2,4-difluoro-N-[2-methoxy-5-[4-(4-pyridazinyl)-6-quinolinyl]-3-pyridinyl]benzenesulfonamide		InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3	C25H17F2N5O3S	CGBJSGAELGCMKE-UHFFFAOYSA-N	505.498	COC1=C(C=C(C=N1)C2=CC3=C(C=CN=C3C=C2)C4=CN=NC=C4)NS(=O)(=O)C5=C(C=C(C=C5)F)F				lincs	LSM-6347;	;formula	C25H17F2N5O3S
chebi:97349				LSM-8728		InChI=1S/C29H39N3O4/c1-20-16-32(21(2)18-33)28(34)25-13-8-7-12-24(25)23-11-6-5-10-22(23)19-36-27(20)17-31(4)29(35)26-14-9-15-30(26)3/h5-8,10-13,20-21,26-27,33H,9,14-19H2,1-4H3/t20-,21-,26-,27-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H]4CCCN4C)[C@@H](C)CO	C29H39N3O4	493.639	PIMBJQHAALXIRA-YDNHHRFVSA-N				lincs	LSM-8728;	;formula	C29H39N3O4
chebi:117615				1-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		InChI=1S/C31H46N4O6/c1-21-18-35(22(2)20-36)30(37)27-17-25(33-31(38)32-24-10-13-26(39-6)14-11-24)12-15-28(27)41-23(3)9-7-8-16-40-29(21)19-34(4)5/h10-15,17,21-23,29,36H,7-9,16,18-20H2,1-6H3,(H2,32,33,38)/t21-,22+,23+,29+/m0/s1	C31H46N4O6	570.721	PSEUFYCSFOBFBF-KAMGSVSWSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-29064;	;formula	C31H46N4O6
chebi:36508				glycotriaosylceramide		glycotriaosylceramides		chebi:36520		formula	
chebi:3650		chebi:108516		chlorpropamide		n-propyl-N'-p-chlorophenylsulfonylcarbamide	1-(p-chlorophenylsulfonyl)-3-propylurea	276.74000	RKWGIWYCVPQPMF-UHFFFAOYSA-N	1-propyl-3-(p-chlorobenzenesulfonyl)urea	chlorpropamide	1-(p-chlorobenzenesulfonyl)-3-propylurea	clorpropamida	n-propyl-N'-(p-chlorobenzenesulfonyl)urea	N-(4-chlorophenylsulfonyl)-N'-propylurea	C10H13ClN2O3S	CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	chlorpropamidum	CHLORPROPAMIDE	N-(p-chlorobenzenesulfonyl)-N'-propylurea	4-chloro-N-((propylamino)carbonyl)benzenesulfonamide	4-chloro-N-[(propylamino)carbonyl]benzenesulfonamide	InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)		chebi:76983		wikipedia	Chlorpropamide;	;beilstein	2218363;	;lincs	LSM-6695;	;kegg	D00271;	;hmdb	HMDB14810;	;formula	276.74000	C10H13ClN2O3S;	;patent	GB853555	US3349124;	;cas	94-20-2;	;drugbank	DB00672;	;reaxys	2218363;	;pmid	10891117	2657066	3806586
chebi:98729				1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@H]([C@H](CN(C2=O)C)OC)C)C	FSHWRMSUZBSSQF-CLCXKQKWSA-N	C21H34N4O4	InChI=1S/C21H34N4O4/c1-6-9-22-21(27)24-16-7-8-18-17(10-16)20(26)25(4)12-19(28-5)14(2)11-23-15(3)13-29-18/h7-8,10,14-15,19,23H,6,9,11-13H2,1-5H3,(H2,22,24,27)/t14-,15-,19+/m1/s1	406.520		chebi:24995		lincs	LSM-10108;	;formula	C21H34N4O4
chebi:119058				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]urea		C18H28N6O5	InChI=1S/C18H28N6O5/c1-11-17(12(2)29-22-11)20-18(26)19-15-5-4-14(28-16(15)9-25)6-7-24-8-13(10-27-3)21-23-24/h8,14-16,25H,4-7,9-10H2,1-3H3,(H2,19,20,26)/t14-,15-,16-/m1/s1	CAIOSQFPDHZSIB-BZUAXINKSA-N	408.453	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCN3C=C(N=N3)COC				lincs	LSM-30507;	;formula	C18H28N6O5
chebi:71371				N-nonadecanoyl-15-methylhexadecasphing-4-enine		CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	InChI=1S/C36H71NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-31-36(40)37-34(32-38)35(39)30-27-24-21-18-16-17-20-23-26-29-33(2)3/h27,30,33-35,38-39H,4-26,28-29,31-32H2,1-3H3,(H,37,40)/b30-27+/t34-,35+/m0/s1	BIDFSEGKCIQNAN-QPOVONJZSA-N	565.95380	C36H71NO3	N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]nonadecanamide		chebi:70846		formula	C36H71NO3
chebi:98671				LSM-10050		InChI=1S/C29H36N4O5/c1-18-14-33(19(2)16-34)28(35)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-37-26(18)15-32(5)29(36)30-27-20(3)31-38-21(27)4/h6-13,18-19,26,34H,14-17H2,1-5H3,(H,30,36)/t18-,19-,26-/m0/s1	SNXQORXMPHKSCQ-DGUDUIIESA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@@H](C)CO	C29H36N4O5	520.621				lincs	LSM-10050;	;formula	C29H36N4O5
chebi:77313				rosuvastatin(1-)		(3R,5S,6E)-7-{4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-(propan-2-yl)pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoate	BPRHUIZQVSMCRT-VEUZHWNKSA-M	InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/p-1/b10-9+/t16-,17-/m1/s1	rosuvastatin anion	CC(C)c1nc(nc(-c2ccc(F)cc2)c1\\C=C\\[C@@H](O)C[C@@H](O)CC([O-])=O)N(C)S(C)(=O)=O	480.53000	C22H27FN3O6S		chebi:36059		formula	C22H27FN3O6S
chebi:64256				tunicamycin C1		[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	C39H64N4O16	tunicamycin VII	(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-14-methylpentadec-2-enamide	(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(14-methylpentadec-2-enamido)-beta-D-galactopyranos-6-yl]uridine	ZOCXUHJGZXXIGQ-NPXWYGMKSA-N	tunicamycin B	844.94270	InChI=1S/C39H64N4O16/c1-20(2)14-12-10-8-6-4-5-7-9-11-13-15-25(47)41-28-32(52)29(49)23(56-38(28)59-37-27(40-21(3)45)31(51)30(50)24(19-44)57-37)18-22(46)35-33(53)34(54)36(58-35)43-17-16-26(48)42-39(43)55/h13,15-17,20,22-24,27-38,44,46,49-54H,4-12,14,18-19H2,1-3H3,(H,40,45)(H,41,47)(H,42,48,55)/b15-13+/t22-,23-,24-,27-,28-,29+,30-,31-,32-,33+,34-,35-,36-,37-,38+/m1/s1		chebi:33838		pmid	7061468;	;formula	C39H64N4O16
chebi:66726				Panicutine		383.48070	C23H29NO4	InChI=1S/C23H29NO4/c1-11-6-22-9-15(26)19-21(3)7-13(28-12(2)25)8-23(19)16(22)5-14(11)18(27)17(22)20(23)24(4)10-21/h13-14,16-17,19-20H,1,5-10H2,2-4H3/t13-,14-,16+,17+,19+,20+,21-,22+,23+/m0/s1	CKNLFSFBGRRFCB-OETVPYRWSA-N	[H][C@]12C[C@]3([H])[C@@]4(CC1=C)CC(=O)[C@]1([H])[C@@]5(C)C[C@@H](C[C@@]31[C@]([H])(N(C)C5)[C@@]4([H])C2=O)OC(C)=O				pmid	9170290;	;formula	C23H29NO4
chebi:43724				N-methyl-1-\{4-[(2Z)-2-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)hydrazino]phenyl\}methanesulfonamide		InChI=1S/C17H15N5O3S2/c1-18-27(24,25)8-10-2-4-11(5-3-10)21-22-15-14-12(20-17(15)23)6-7-13-16(14)26-9-19-13/h2-7,9,18,21H,8H2,1H3,(H,20,22,23)	GEWPSTLKJDIUHW-UHFFFAOYSA-N	N-methyl-1-{4-[(2Z)-2-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)hydrazino]phenyl}methanesulfonamide	[H]N(\\N=C1/C(=O)N([H])c2c([H])c([H])c3nc([H])sc3c12)c1c([H])c([H])c(c([H])c1[H])C([H])([H])S(=O)(=O)N([H])C([H])([H])[H]	C17H15N5O3S2	N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO[5,4-E]INDOL-8-YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE	401.46490		chebi:35358		pdbechem	LS2;	;formula	C17H15N5O3S2
chebi:112014				N-[(4S,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C22H35N3O7S/c1-7-33(28,29)23-17-8-9-19-18(10-17)22(27)24(4)12-20(31-6)15(2)11-25(16(3)13-32-19)21(26)14-30-5/h8-10,15-16,20,23H,7,11-14H2,1-6H3/t15-,16+,20+/m1/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)COC)C	KQGPOQXVBLOFLH-GUXCAODWSA-N	485.596	C22H35N3O7S		chebi:24995		lincs	LSM-23427;	;formula	C22H35N3O7S
chebi:125665				(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-methyl-3-oxolanol		FFHPXOJTVQDVMO-XVMARJQXSA-N	235.243	C10H13N5O2	InChI=1S/C10H13N5O2/c1-5-6(16)2-7(17-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7,16H,2H2,1H3,(H2,11,12,13)/t5-,6+,7-/m0/s1	C[C@H]1[C@@H](C[C@H](O1)N2C=NC3=C2N=CN=C3N)O		chebi:23636		lincs	LSM-37231;	;formula	C10H13N5O2
chebi:87529				myrcenol		InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,11H,1-2,6-8H2,3-4H3	DUNCVNHORHNONW-UHFFFAOYSA-N	CC(C)(O)CCCC(=C)C=C	154.24930	C10H18O	2-methyl-6-methylideneoct-7-en-2-ol		chebi:26878		cas	543-39-5;	;hmdb	HMDB36107;	;pmid	24305835	18640191	25221621;	;formula	C10H18O;	;reaxys	1744474
chebi:78326				5-hydroxyxanthotoxin(1-)		COc1c2occc2c([O-])c2ccc(=O)oc12	C12H7O5	5-hydroxyxanthotoxin	9-methoxy-7-oxo-7H-furo[3,2-g]chromen-4-olate	231.18150	XPFCGZWOHNGDSP-UHFFFAOYSA-M	InChI=1S/C12H8O5/c1-15-12-10-7(4-5-16-10)9(14)6-2-3-8(13)17-11(6)12/h2-5,14H,1H3/p-1				formula	C12H7O5
chebi:6567				Lunularic acid		InChI=1S/C15H14O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-3,5-6,8-9,16-17H,4,7H2,(H,18,19)	GFSQDOUEUWXRSL-UHFFFAOYSA-N	Lunularic acid	OC(=O)c1c(O)cccc1CCc1ccc(O)cc1	258.270	C15H14O4				cas	23255-59-6;	;kegg	C10268;	;knapsack	C00000212;	;formula	C15H14O4
chebi:28410		chebi:19285	chebi:858		2,2-bis(4-chlorophenyl)ethanol		InChI=1S/C14H12Cl2O/c15-12-5-1-10(2-6-12)14(9-17)11-3-7-13(16)8-4-11/h1-8,14,17H,9H2	OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1	DDOH	267.14988	ZVIDYKRNLNAXFT-UHFFFAOYSA-N	C14H12Cl2O	2,2-Bis(4'-chlorophenyl)ethanol	2,2-bis(4-chlorophenyl)ethanol		chebi:15734		um-bbd_compid	c0500;	;kegg	C06639;	;formula	C14H12Cl2O;	;cas	2642-82-2;	;pmid	9175630	7376193	2234550;	;reaxys	2055080
chebi:15336		chebi:22272	chebi:13746	chebi:2510		agaritine		N[C@@H](CCC(=O)NNc1ccc(CO)cc1)C(O)=O	267.28120	Agaritine	C12H17N3O4	2-[4-(hydroxymethyl)phenyl]-L-glutamohydrazide	beta-N-[gamma-L(+)-glutamyl]-4-hydroxymethylphenylhydrazine	SRSPQXBFDCGXIZ-JTQLQIEISA-N	L-glutamic acid, 5-(2-(4-(hydroxymethyl)phenyl)hydrazide)	InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1	(2S)-2-amino-5-{2-[4-(hydroxymethyl)phenyl]hydrazino}-5-oxopentanoic acid		chebi:35363	chebi:22743	chebi:83822		beilstein	757731;	;cas	2757-90-6;	;kegg	C01550;	;knapsack	C00001525;	;formula	C12H17N3O4
chebi:66258				torvanol A		490.52200	C20H19KO10S	[K+].COc1ccc2OC[C@H]([C@H](OS([O-])(=O)=O)c2c1)c1cc(\\C=C\\C(O)=O)cc(OC)c1O	InChI=1S/C20H20O10S.K/c1-27-12-4-5-16-14(9-12)20(30-31(24,25)26)15(10-29-16)13-7-11(3-6-18(21)22)8-17(28-2)19(13)23;/h3-9,15,20,23H,10H2,1-2H3,(H,21,22)(H,24,25,26);/q;+1/p-1/b6-3+;/t15-,20+;/m0./s1	OYAPXMLXMKSIDT-WSCZMHPESA-M	rel-potassium (3R,4S)-3-{5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl}-6-methoxy-3,4-dihydro-2H-chromen-4-yl sulfate				reaxys	9178609;	;formula	C20H19KO10S;	;pmid	11830167
chebi:83547				N(4)-aminopropylspermidine		C10H26N4	InChI=1S/C10H26N4/c11-5-1-2-8-14(9-3-6-12)10-4-7-13/h1-13H2	202.34020	NCCCCN(CCCN)CCCN	CAARYRKDWMNHCB-UHFFFAOYSA-N	N,N-bis(3-aminopropyl)butane-1,4-diamine	N(4)-(3-aminopropyl)spermidine				reaxys	24610711;	;pmid	24610711;	;formula	C10H26N4;	;metacyc	CPD-16925
chebi:102214				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-1-[oxo(2-pyrazinyl)methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester		476.482	COC1=CC=CC=C1C2=CC=C3[C@H]4[C@@H](CN3C2=O)[C@@H]([C@H](N4C(=O)C5=NC=CN=C5)C(=O)OC)CO	InChI=1S/C25H24N4O6/c1-34-20-6-4-3-5-14(20)15-7-8-19-21-16(12-28(19)23(15)31)17(13-30)22(25(33)35-2)29(21)24(32)18-11-26-9-10-27-18/h3-11,16-17,21-22,30H,12-13H2,1-2H3/t16-,17-,21+,22-/m0/s1	PJQVGEWXXVLMPO-QPAOKJHLSA-N	C25H24N4O6		chebi:51569		lincs	LSM-13572;	;formula	C25H24N4O6
chebi:81959				Dinitramine		322.24050	OFDYMSKSGFSLLM-UHFFFAOYSA-N	C11H13F3N4O4	InChI=1S/C11H13F3N4O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(12,13)14)8(15)10(9)18(21)22/h5H,3-4,15H2,1-2H3	CCN(CC)c1c(cc(c(N)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O				cas	29091-05-2;	;kegg	C18785;	;formula	C11H13F3N4O4
chebi:96164				LSM-7543		565.683	RWAKEFQIDXFPPV-RZIGYZOXSA-N	InChI=1S/C30H35N3O6S/c1-21-18-33(22(2)20-34)30(35)27-16-24(11-10-23-8-6-5-7-9-23)17-31-29(27)39-28(21)19-32(3)40(36,37)26-14-12-25(38-4)13-15-26/h5-17,21-22,28,34H,18-20H2,1-4H3/t21-,22+,28-/m1/s1	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)C=CC4=CC=CC=C4)[C@@H](C)CO	C30H35N3O6S		chebi:35358		lincs	LSM-7543;	;formula	C30H35N3O6S
chebi:80633				N,N-Diethylglycine		CCN(CC)CC(O)=O	SGXDXUYKISDCAZ-UHFFFAOYSA-N	131.17290	C6H13NO2	InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)		chebi:83925		kegg	C16647;	;formula	C6H13NO2
chebi:88802				DG(14:0/22:0/0:0)		Diacylglycerol	Diglyceride	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl docosanoate	1-Myristoyl-2-behenoyl-sn-glycerol	625.019	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])O	DAG(14:0/22:0)	Diacylglycerol(14:0/22:0)	DG(14:0/22:0)	DAG(36:0)	Diacylglycerol(36:0)	C39H76O5	InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m0/s1	DINFAYNBAABMIP-QNGWXLTQSA-N	DG(36:0)		chebi:18035		hmdb	HMDB07028;	;pmid	20671299;	;formula	C39H76O5
chebi:119458				LSM-30907		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C#N)[C@H](C)CO	CPEICJXEUQBQMC-QLVXXPONSA-N	InChI=1S/C30H33N3O5S/c1-21-17-33(22(2)19-34)30(35)28-11-7-6-10-27(28)26-9-5-4-8-24(26)20-38-29(21)18-32(3)39(36,37)25-14-12-23(16-31)13-15-25/h4-15,21-22,29,34H,17-20H2,1-3H3/t21-,22-,29+/m1/s1	C30H33N3O5S	547.667		chebi:35358		lincs	LSM-30907;	;formula	C30H33N3O5S
chebi:41237		chebi:31267	chebi:41230		benzyl benzoate		phenylmethyl benzoate	benzyl benzoate	C14H12O2	SESFRYSPDFLNCH-UHFFFAOYSA-N	Benylate	BENZOIC ACID PHENYLMETHYLESTER	O=C(OCc1ccccc1)c1ccccc1	benzoic acid, phenylmethyl ester	212.24388	benzoic acid, benzyl ester	InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2		chebi:36054	chebi:90628		wikipedia	Benzyl_Benzoate;	;pdbechem	BZM;	;kegg	D01138;	;formula	212.24388	C14H12O2;	;cas	120-51-4;	;metacyc	CPD-6443;	;reaxys	2049280;	;beilstein	2049280;	;hmdb	HMDB14814;	;gmelin	261816;	;drugbank	DB00676;	;pmid	19681271	24520907	24761672	24146308	18247142
chebi:85199				N-icosenoylsphingosine		591.9911	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC([*])=O	N-icosenoylsphing-4-enine	N-eicosenoylsphingosine	N-(eicosenoyl)-sphing-4-enine	Cer(d18:1/20:1)	C38H73NO3		chebi:52639		formula	C38H73NO3
chebi:86380				amorolfine(1+)		318.51610	InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/p+1/t16?,17-,18+	MQHLMHIZUIDKOO-AYHJJNSGSA-O	CCC(C)(C)c1ccc(CC(C)C[NH+]2C[C@H](C)O[C@H](C)C2)cc1	rac-(2R,6S)-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholin-4-ium	C21H36NO				formula	C21H36NO
chebi:95269				3-amino-5-pyridin-4-yl-1H-pyridin-2-one		C1=CN=CC=C1C2=CNC(=O)C(=C2)N	C10H9N3O	RNLQIBCLLYYYFJ-UHFFFAOYSA-N	187.198	InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14)				lincs	LSM-6600;	;formula	C10H9N3O
chebi:78094				octatriacontapentaenoate		octatriacontapentaenoate	[O-]C([*])=O	C38H65O2	553.9215		chebi:76567	chebi:58950		formula	C38H65O2
chebi:73153				arabidopside		arabidopsides		chebi:61121	chebi:51689		pmid	15844959	16923817	17951463;	;formula	
chebi:59078				5-methylisoeugenol		2-methoxy-5-methyl-4-(1-prop-1-en-1-yl)phenol	ROPDJRAWLOUVFU-UHFFFAOYSA-N	178.22770	COc1cc(C=CC)c(C)cc1O	InChI=1S/C11H14O2/c1-4-5-9-7-11(13-3)10(12)6-8(9)2/h4-7,12H,1-3H3	C11H14O2				pmid	9084914;	;formula	C11H14O2;	;reaxys	25496322
chebi:83050				10-nonadecenoic acid		BBOWBNGUEWHNQZ-UHFFFAOYSA-N	InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h9-10H,2-8,11-18H2,1H3,(H,20,21)	CCCCCCCCC=CCCCCCCCCC(O)=O	296.48790	nonadec-10-enoic acid	C19H36O2		chebi:15904	chebi:25413	chebi:59202		pmid	7953195;	;formula	C19H36O2;	;reaxys	8159158
chebi:89019				TG(16:1(9Z)/16:0/18:1(11Z))[iso6]		TAG(16:1w7/16:0/18:1w7)	TG(16:1w7/16:0/18:1w7)	TG(50:2)	831.344	TAG(16:1/16:0/18:1)	TAG(16:1n7/16:0/18:1n7)	Triacylglycerol	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCCCC/C=C\\CCCCCC)=O	Tracylglycerol(50:2)	TVENQJOAVIJNCV-WMKGZJNJSA-N	Tracylglycerol(16:1w7/16:0/18:1w7)	TG(16:1n7/16:0/18:1n7)	1-Palmitoleoyl-2-palmitoyl-3-vaccenoyl-glycerol	Tracylglycerol(16:1n7/16:0/18:1n7)	InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h19-20,22-23,50H,4-18,21,24-49H2,1-3H3/b22-19-,23-20-/t50-/m1/s1	C53H98O6	TAG(50:2)	Tracylglycerol(16:1/16:0/18:1)	Triglyceride	(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propyl (11Z)-octadec-11-enoate	TG(16:1/16:0/18:1)		chebi:17855		hmdb	HMDB10423;	;pmid	20671299;	;formula	C53H98O6
chebi:114458				3-(1,3-benzodioxol-5-ylmethyl)-7-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl(oxo)methyl]-2-sulfanylidene-1H-quinazolin-4-one		WPTFCTBFOOQKHH-UHFFFAOYSA-N	C24H23N3O6S	InChI=1S/C24H23N3O6S/c28-21(26-7-5-24(6-8-26)32-9-10-33-24)16-2-3-17-18(12-16)25-23(34)27(22(17)29)13-15-1-4-19-20(11-15)31-14-30-19/h1-4,11-12H,5-10,13-14H2,(H,25,34)	C1CN(CCC12OCCO2)C(=O)C3=CC4=C(C=C3)C(=O)N(C(=S)N4)CC5=CC6=C(C=C5)OCO6	481.523				lincs	LSM-25919;	;formula	C24H23N3O6S
chebi:101371				N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]-2-pyrazinecarboxamide		InChI=1S/C20H26N4O5S/c1-14-3-2-4-16(11-14)30(27,28)24-17-6-5-15(29-19(17)13-25)7-8-23-20(26)18-12-21-9-10-22-18/h2-4,9-12,15,17,19,24-25H,5-8,13H2,1H3,(H,23,26)/t15-,17+,19+/m0/s1	434.511	CC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)C3=NC=CN=C3	C20H26N4O5S	LUVVHBIYDBULDN-KVSKMBFKSA-N				lincs	LSM-12735;	;formula	C20H26N4O5S
chebi:27407		chebi:43130	chebi:10584	chebi:24987		kinetin		C(Nc1ncnc2nc[nH]c12)c1ccco1	QANMHLXAZMSUEX-UHFFFAOYSA-N	6-furfuryladenine	N(6)-(furfurylamino)purine	C10H9N5O	6-(furfurylamino)purine	N(6)-furfuryladenine	N-furfuryladenine	kinetin	215.21140	N-(furan-2-ylmethyl)-7H-purin-6-amine	InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)				wikipedia	Kinetin;	;lincs	LSM-5740;	;kegg	C08272;	;hmdb	HMDB12245;	;formula	C10H9N5O	215.21140;	;cas	525-79-1;	;pdbechem	H35;	;reaxys	21703;	;metacyc	CPD-4609;	;knapsack	C00001504;	;pmid	23963070	23143313	23179712
chebi:9183				sojagol		336.33800	CC1(C)CCc2c(O1)ccc1c2oc2c1c(=O)oc1cc(O)ccc21	C20H16O5	GSAVLDZAGYKJSO-UHFFFAOYSA-N	10-hydroxy-3,3-dimethyl-2,3-dihydro-1H,7H-pyrano[2',3':6,7][1]benzofuro[3,2-c][1]benzopyran-7-one	InChI=1S/C20H16O5/c1-20(2)8-7-12-14(25-20)6-5-13-16-18(24-17(12)13)11-4-3-10(21)9-15(11)23-19(16)22/h3-6,9,21H,7-8H2,1-2H3		chebi:18946	chebi:72577		agr	IND92021101;	;kegg	C10529;	;hmdb	HMDB34027;	;formula	C20H16O5;	;lipid_maps_instance	LMPK12090012;	;cas	18979-00-5;	;reaxys	1628647;	;knapsack	C00002572;	;pmid	16659156
chebi:67783				Trigonosin E, (rel)-		814.91320	InChI=1S/C46H54O13/c1-24-21-32-43(52)35(24)55-33(48)18-12-11-17-31(54-39(49)27-13-7-5-8-14-27)30-20-19-28(25(30)2)22-41(4,51)45(53)36-26(3)44(32)34(37-42(23-47,56-37)40(43)50)38(45)58-46(57-36,59-44)29-15-9-6-10-16-29/h5-18,24-26,28,30-32,34-38,40,47,50-53H,19-23H2,1-4H3/b17-11+,18-12+/t24-,25-,26-,28+,30-,31-,32+,34-,35-,36-,37-,38+,40+,41+,42-,43+,44-,45-,46-/m0/s1	[H][C@]12CC[C@@]([H])([C@H]1C)[C@@H](OC(=O)c1ccccc1)\\C=C\\C=C\\C(=O)O[C@@]1([H])[C@@H](C)C[C@]3([H])[C@]1(O)[C@H](O)[C@@]1(CO)O[C@@]1([H])[C@@]1([H])[C@@]4([H])O[C@@]5(O[C@@]([H])([C@H](C)[C@]31O5)[C@@]4(O)[C@](C)(O)C2)c1ccccc1	ZDIWBBJUVBDSOV-GMSDQLQFSA-N	C46H54O13		chebi:25106		chemspider	24712748;	;pmid	21192108;	;formula	C46H54O13
chebi:128467				1-[(1R)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone		C25H28FN3O4	InChI=1S/C25H28FN3O4/c1-32-12-22(31)29-14-25(15-29)13-28(10-16-5-3-4-6-19(16)26)21(11-30)24-23(25)18-8-7-17(33-2)9-20(18)27-24/h3-9,21,27,30H,10-15H2,1-2H3/t21-/m0/s1	OKKQCCWAMRRPBA-NRFANRHFSA-N	453.507	COCC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=CC=C5F				lincs	LSM-40021;	;formula	C25H28FN3O4
chebi:112459				3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		477.558	InChI=1S/C22H35N7O5/c1-14-10-28(15(2)12-30)20(31)7-6-8-29-18(9-23-26-29)13-33-19(14)11-27(5)22(32)24-21-16(3)25-34-17(21)4/h9,14-15,19,30H,6-8,10-13H2,1-5H3,(H,24,32)/t14-,15-,19+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@H](C)CO	C22H35N7O5	RMZGJSLXUIRDMP-CLCXKQKWSA-N		chebi:24995		lincs	LSM-23871;	;formula	C22H35N7O5
chebi:119106				N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]ethyl]-4-oxanecarboxamide		371.472	CC(C)NC(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CCNC(=O)C2CCOCC2	C18H33N3O5	DMROSRCUXVWXJU-OWCLPIDISA-N	InChI=1S/C18H33N3O5/c1-12(2)20-18(24)21-15-4-3-14(26-16(15)11-22)5-8-19-17(23)13-6-9-25-10-7-13/h12-16,22H,3-11H2,1-2H3,(H,19,23)(H2,20,21,24)/t14-,15+,16-/m1/s1				lincs	LSM-30555;	;formula	C18H33N3O5
chebi:36721				pentachlorobiphenyl		C12H5Cl5	326.43160	pentachlorobiphenyls	pentachloro-1,1'-biphenyl				formula	C12H5Cl5
chebi:104608				(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		InChI=1S/C30H46N4O4/c1-22-18-34(23(2)21-35)30(36)27-17-26(32(4)5)10-11-28(27)38-24(3)9-7-8-16-37-29(22)20-33(6)19-25-12-14-31-15-13-25/h10-15,17,22-24,29,35H,7-9,16,18-21H2,1-6H3/t22-,23-,24+,29-/m1/s1	ZQLCRBSTGDSWQO-IDCDSMMUSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	C30H46N4O4	526.712		chebi:24995		lincs	LSM-15971;	;formula	C30H46N4O4
chebi:119454				LSM-30903		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO	InChI=1S/C29H34N2O5S/c1-21-17-31(22(2)19-32)29(33)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-36-28(21)18-30(3)37(34,35)24-12-5-4-6-13-24/h4-16,21-22,28,32H,17-20H2,1-3H3/t21-,22-,28-/m1/s1	C29H34N2O5S	NAOMOBPLTHOCBW-DQCZWYHMSA-N	522.658		chebi:35358		lincs	LSM-30903;	;formula	C29H34N2O5S
chebi:82853				3,5-dichloro-N-(1-chloro-3-methyl-2-oxopentan-3-yl)-4-methylbenzamide		336.64100	InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20)	SOUGWDPPRBKJEX-UHFFFAOYSA-N	3,5-dichloro-N-(1-chloro-3-methyl-2-oxopentan-3-yl)-4-methylbenzamide	C14H16Cl3NO2	CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl		chebi:51841	chebi:23697	chebi:22702		formula	C14H16Cl3NO2
chebi:98693				2-[(2S,5S,6S)-5-acetamido-6-(hydroxymethyl)-2-oxanyl]-N-[(3-methoxyphenyl)methyl]acetamide		CC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CC(=O)NCC2=CC(=CC=C2)OC	350.410	C18H26N2O5	QHWKOKDSIMAAGX-YESZJQIVSA-N	InChI=1S/C18H26N2O5/c1-12(22)20-16-7-6-15(25-17(16)11-21)9-18(23)19-10-13-4-3-5-14(8-13)24-2/h3-5,8,15-17,21H,6-7,9-11H2,1-2H3,(H,19,23)(H,20,22)/t15-,16-,17+/m0/s1				lincs	LSM-10072;	;formula	C18H26N2O5
chebi:73034				O-succinylcarnitine		3-[(3-carboxypropanoyl)oxy]-4-(trimethylazaniumyl)butanoate	3-[(3-carboxypropanoyl)oxy]-4-(trimethylammonio)butanoate	HAEVNYBCYZZDFL-UHFFFAOYSA-N	InChI=1S/C11H19NO6/c1-12(2,3)7-8(6-10(15)16)18-11(17)5-4-9(13)14/h8H,4-7H2,1-3H3,(H-,13,14,15,16)	C11H19NO6	succinylcarnitine	C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCC(O)=O	261.27170		chebi:17387		hmdb	HMDB61717;	;pmid	20453710	23315938	25091629	23759946;	;formula	C11H19NO6
chebi:125531				(6R,10bS)-6-[4-(methylthio)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline		YVKDUIAAPBKHMJ-MOPGFXCFSA-N	InChI=1S/C19H21NS/c1-21-15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3/t18-,19+/m1/s1	CSC1=CC=C(C=C1)[C@H]2CN3CCC[C@H]3C4=CC=CC=C24	295.444	C19H21NS				lincs	LSM-37042;	;formula	C19H21NS
chebi:15553		chebi:10913	chebi:26327	chebi:8516		prostaglandin F2alpha		CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O	(+)-Prostaglandin F2a	dinoprost	Panacelan	Prostaglandin F2alpha	Enzaprost	Cyclosin	PXGPLTODNUVGFL-YNNPMVKQSA-N	Prostaglandin F2a	dinoprosta	9,11,15-Trihydroxy-(5Z,9a,11a,13E,15S)-prosta-5,13-dien-1-oic acid	l-PGF2-alpha	PGF2a	9a,11a-PGF2	Enzaprost F	dinoprostum	U 14583	Prostin F 2 alpha	InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1	l-Prostaglandin F2-alpha	(5Z,13E)-(15S)-9alpha,11alpha,15-Trihydroxyprosta-5,13-dienoate	Dinoprost	Amoglandin	354.48100	(5Z,13E,15S)-9alpha,11alpha,15-trihydroxyprosta-5,13-dien-1-oic acid	C20H34O5	Protamodin	7-[3,5-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl]-5-heptenoic acid	PGF2alpha		chebi:36066	chebi:25384		wikipedia	Dinoprost;	;beilstein	2225571;	;kegg	D00081	C00639;	;hmdb	HMDB01139;	;formula	C20H34O5;	;lipid_maps_instance	LMFA03010002;	;cas	551-11-1;	;metacyc	5Z13E-15S-9-ALPHA11-ALPHA15-TRIHY;	;reaxys	2225571;	;pmid	11438482	23807981
chebi:91997				2-(trifluoromethylsulfonyl)-6,11-dihydro-5H-dibenzo[1,3-e:1',2'-f][7]annulen-11-ol		UQMVUNZJNSKURR-UHFFFAOYSA-N	InChI=1S/C16H13F3O3S/c17-16(18,19)23(21,22)12-8-7-11-6-5-10-3-1-2-4-13(10)15(20)14(11)9-12/h1-4,7-9,15,20H,5-6H2	C16H13F3O3S	C1CC2=CC=CC=C2C(C3=C1C=CC(=C3)S(=O)(=O)C(F)(F)F)O	342.335				lincs	LSM-1967;	;formula	C16H13F3O3S
chebi:92654				LSM-2818		InChI=1S/C21H24N4O2S/c1-14-7-10-23(11-8-14)17(26)13-25-16-6-3-2-5-15(16)18-19(25)20(27)24-9-4-12-28-21(24)22-18/h2-3,5-6,14H,4,7-13H2,1H3	396.508	MXMBOWGXAIDUJE-UHFFFAOYSA-N	CC1CCN(CC1)C(=O)CN2C3=CC=CC=C3C4=C2C(=O)N5CCCSC5=N4	C21H24N4O2S				lincs	LSM-2818;	;formula	C21H24N4O2S
chebi:78707				(8Z,11Z)-icosadienoate(1-)		InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13H,2-8,11,14-19H2,1H3,(H,21,22)/p-1/b10-9-,13-12-	(8Z,11Z)-eicosa-8,11-dienoate	C20H35O2	CCCCCCCC\\C=C/C\\C=C/CCCCCCC([O-])=O	XUJWOMMOEOHPFP-UTJQPWESSA-M	(8Z,11Z)-icosa-8,11-dienoate	(8Z,11Z)-eicosadienoate	307.49120		chebi:78073		pmid	24184513;	;formula	C20H35O2
chebi:122917				2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		DDTMCUFVLBWJID-DFJAKQEMSA-N	467.558	C26H33N3O5	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CN(C)C	InChI=1S/C26H33N3O5/c1-16(17-7-5-4-6-8-17)27-24(31)13-19-12-21-20-11-18(28-25(32)14-29(2)3)9-10-22(20)34-26(21)23(15-30)33-19/h4-11,16,19,21,23,26,30H,12-15H2,1-3H3,(H,27,31)(H,28,32)/t16-,19+,21-,23-,26+/m0/s1		chebi:22475		lincs	LSM-34360;	;formula	C26H33N3O5
chebi:106407				2-methoxy-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		UUMXXNLKKOYIII-IXFSTUDKSA-N	InChI=1S/C26H34N4O6/c1-17-13-30(25(32)19-8-10-27-11-9-19)18(2)15-36-22-7-6-20(28-24(31)16-34-4)12-21(22)26(33)29(3)14-23(17)35-5/h6-12,17-18,23H,13-16H2,1-5H3,(H,28,31)/t17-,18+,23-/m0/s1	C26H34N4O6	498.572	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=NC=C3		chebi:24995		lincs	LSM-17766;	;formula	C26H34N4O6
chebi:105137				4,7-dimethoxy-1-methyl-2-quinolinone		SXFIYFZKRCNLLT-UHFFFAOYSA-N	219.237	CN1C2=C(C=CC(=C2)OC)C(=CC1=O)OC	C12H13NO3	InChI=1S/C12H13NO3/c1-13-10-6-8(15-2)4-5-9(10)11(16-3)7-12(13)14/h4-7H,1-3H3				lincs	LSM-16500;	;formula	C12H13NO3
chebi:66998				histidinate derivative		histidinate derivatives		chebi:29067		formula	
chebi:97018				(8S,9R)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C26H39N5O5/c1-19-13-31(20(2)17-32)25(33)9-5-10-30-15-22(27-28-30)18-36-24(19)16-29(3)14-21-7-4-8-23-26(21)35-12-6-11-34-23/h4,7-8,15,19-20,24,32H,5-6,9-14,16-18H2,1-3H3/t19-,20+,24-/m0/s1	501.619	C26H39N5O5	ATOJIXFYNQCGDG-ROKPMTFOSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-8397;	;formula	C26H39N5O5
chebi:68987				oleuropein 6-O-beta-D-glucopyranoside		InChI=1S/C25H32O13/c1-3-14-15(9-20(30)34-7-6-13-4-5-16(28)17(29)8-13)19(36-12(2)27)11-35-24(14)38-25-23(33)22(32)21(31)18(10-26)37-25/h3-5,8,11,15,18,21-26,28-29,31-33H,6-7,9-10H2,1-2H3/b14-3+/t15?,18-,21-,22+,23-,24?,25+/m1/s1	C25H32O13	540.51380	AMFXVGLCVPMUAR-YFKHDKNMSA-N	C\\C=C1\\C(OC=C(OC(C)=O)C1CC(=O)OCCc1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	2H-pyran-4-acetic acid, 3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, 2-(3,4-dihydroxyphenyl)ethyl ester				pmid	22014168;	;formula	C25H32O13
chebi:33871				glycerate		RBNPOMFGQQGHHO-UHFFFAOYSA-M	C3H5O4	InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1	OCC(O)C([O-])=O	105.06940		chebi:24347	chebi:36059		reaxys	3602204;	;formula	C3H5O4
chebi:61917				(R)-thalidomide		2-[(3R)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione	(R)-(+)-thalidomide	(+)-thalidomide	R-(+)-thalidomide	O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1	258.22950	InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m1/s1	UEJJHQNACJXSKW-SECBINFHSA-N	C13H10N2O4	d-thalidomide	D-thalidomide		chebi:74947		cas	2614-06-4;	;reaxys	5756815;	;formula	C13H10N2O4
chebi:84252				5-methyldec-1-ene		CCCCCC(C)CCC=C	InChI=1S/C11H22/c1-4-6-8-10-11(3)9-7-5-2/h5,11H,2,4,6-10H2,1,3H3	5-methyldec-1-ene	154.29240	C11H22	GHCFSQGBRCMQNQ-UHFFFAOYSA-N		chebi:32878		pmid	25518943;	;formula	C11H22
chebi:80686				Cinchoninone		Cinchonan-9-one	AEFOLTVWSRMXMW-IXRXBBNISA-N	C=C[C@H]1CN2CCC1C[C@@H]2C(=O)c1ccnc2ccccc12	292.37490	C19H20N2O	InChI=1S/C19H20N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18H,1,8,10-12H2/t13-,14?,18+/m0/s1				kegg	C16726;	;formula	C19H20N2O
chebi:16228		chebi:11405	chebi:19288	chebi:859		2,2-dialkylglycine		C2H3NO2R2	73.05070	NC([*])([*])C(O)=O	2,2-dialkylglycines	2,2-Dialkylglycine		chebi:83925		kegg	C02623;	;formula	C2H3NO2R2
chebi:52616				N-tetracosanoylisoglobotriaosyl ceramide		N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]tetracosanamide	C60H113NO18	1136.53510	XSSHLPPXRYMVLX-GFMXLMTISA-N	InChI=1S/C60H113NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)52(70)56(47(41-64)77-58)78-60-55(73)57(50(68)46(40-63)76-60)79-59-53(71)51(69)49(67)45(39-62)75-59/h35,37,43-47,49-60,62-65,67-73H,3-34,36,38-42H2,1-2H3,(H,61,66)/b37-35+/t43-,44+,45+,46+,47+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58+,59+,60-/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC		chebi:52570		beilstein	5714706;	;formula	C60H113NO18
chebi:64268				erythromycin A(1+)		C37H68NO13	erythromycin A cation	ULGZDMOVFRHVEP-RWJQBGPGSA-O	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	erythromycin A	734.93470	InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/p+1/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1		chebi:64290		metacyc	CPD-13804;	;formula	C37H68NO13
chebi:124457				4-[[[(2S,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C26H35N3O5	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@@H](C)CO	UVOFBRDPHAWRDI-IEGUWTFLSA-N	InChI=1S/C26H35N3O5/c1-17-13-29(18(2)16-30)25(31)21-7-6-8-22(27(3)4)24(21)34-23(17)15-28(5)14-19-9-11-20(12-10-19)26(32)33/h6-12,17-18,23,30H,13-16H2,1-5H3,(H,32,33)/t17-,18+,23-/m1/s1	469.574		chebi:22723		lincs	LSM-35899;	;formula	C26H35N3O5
chebi:105522				2-[6-amino-5-cyano-4-(4-ethylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetic acid methyl ester		CCC1=CC=C(C=C1)C2C(=C(OC3=NNC(=C23)CC(=O)OC)N)C#N	InChI=1S/C18H18N4O3/c1-3-10-4-6-11(7-5-10)15-12(9-19)17(20)25-18-16(15)13(21-22-18)8-14(23)24-2/h4-7,15H,3,8,20H2,1-2H3,(H,21,22)	MAXRLMQGJHWTLO-UHFFFAOYSA-N	C18H18N4O3	338.361				lincs	LSM-16885;	;formula	C18H18N4O3
chebi:58416				chlorophyll a(1-)		chlorophyll a	C55H71MgN4O5	892.48100	VSRAJQZEEBBURZ-ONWAGYJKSA-M	CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C-](C(=O)OC)C6=c31	InChI=1S/C55H72N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-2;+2/p-1/b34-26+;/t32-,33-,37+,41+;/m1./s1				formula	C55H71MgN4O5
chebi:73585				Leu-Phe		InChI=1S/C15H22N2O3/c1-10(2)8-12(16)14(18)17-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O	L-leucyl-L-phenylalanine	L-F	C15H22N2O3	LF	leucylphenylalanine	278.34680	L-Leu-L-Phe	KFKWRHQBZQICHA-STQMWFEESA-N		chebi:46761		hmdb	HMDB13243;	;reaxys	2815177;	;formula	C15H22N2O3
chebi:40696				N-\{[(3S,5S)-5-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-3-yl]methyl\}-1,3-thiazole-4-carboxamide		C13H18N4O2S2	326.43978	InChI=1S/C13H18N4O2S2/c18-12(11-6-21-7-16-11)15-5-9-3-10(14-4-9)13(19)17-1-2-20-8-17/h6-7,9-10,14H,1-5,8H2,(H,15,18)/t9-,10-/m0/s1	N-{[(3S,5S)-5-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-3-yl]methyl}-1,3-thiazole-4-carboxamide	[H]N(C(=O)c1nc([H])sc1[H])C([H])([H])[C@]1([H])C([H])([H])N([H])[C@]([H])(C(=O)N2C([H])([H])SC([H])([H])C2([H])[H])C1([H])[H]	KFQMVMSMRNCTET-UWVGGRQHSA-N	N-{[(3S,5S)-5-(1,3-THIAZOLIDIN-3-YLCARBONYL)PYRROLIDIN-3-YL]METHYL}-1,3-THIAZOLE-4-CARBOXAMIDE		chebi:29347	chebi:46770		pdbechem	AIL;	;formula	C13H18N4O2S2
chebi:128812				LSM-40364		C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21+,22-,23-/m1/s1	KBGVHZBKJITMSF-QREOPNFFSA-N	473.563		chebi:24995		lincs	LSM-40364;	;formula	C25H35N3O6
chebi:99253				LSM-10632		DIIJYNJFSHJSFY-IHBRBHLJSA-N	InChI=1S/C29H35N3O5/c1-31-19-26-25(35-3)13-12-23(37-26)14-15-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23-,25+,26+/m0/s1	CN1C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	505.606	C29H35N3O5		chebi:24995		lincs	LSM-10632;	;formula	C29H35N3O5
chebi:97510				2-[(3R,6aR,8S,10aR)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide		ZIIKQONHXRNGRF-ATLSCFEFSA-N	460.519	COCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2S(=O)(=O)C3=CC=CC=C3F)O	InChI=1S/C20H29FN2O7S/c1-28-9-8-22-20(25)10-15-6-7-17-18(30-15)13-29-12-14(24)11-23(17)31(26,27)19-5-3-2-4-16(19)21/h2-5,14-15,17-18,24H,6-13H2,1H3,(H,22,25)/t14-,15+,17-,18+/m1/s1	C20H29FN2O7S		chebi:35358		lincs	LSM-8889;	;formula	C20H29FN2O7S
chebi:2065				5-hydroxy-N-formylkynurenine		[H]C(=O)Nc1ccc(O)cc1C(=O)CC(N)C(O)=O	5-Hydroxy-N-formylkynurenine	LSTOUSIIVKMJBU-UHFFFAOYSA-N	252.22346	C11H12N2O5	2-amino-4-(2-formamido-5-hydroxyphenyl)-4-oxobutanoic acid	InChI=1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)		chebi:83925		kegg	C05648;	;reaxys	5058149;	;formula	C11H12N2O5
chebi:123028				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		NNNMMCMDOXLHLD-YXOQKGKWSA-N	InChI=1S/C28H27F3N4O5/c29-28(30,31)16-4-6-17(7-5-16)34-27(38)35-18-8-9-23-21(11-18)22-12-20(39-24(15-36)26(22)40-23)13-25(37)33-14-19-3-1-2-10-32-19/h1-11,20,22,24,26,36H,12-15H2,(H,33,37)(H2,34,35,38)/t20-,22+,24-,26-/m0/s1	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC=CC=N5	C28H27F3N4O5	556.534				lincs	LSM-34471;	;formula	C28H27F3N4O5
chebi:115592				5-ethyl-3-[[4-(2-methylpropoxy)phenyl]methylthio]-1H-1,2,4-triazole		C15H21N3OS	InChI=1S/C15H21N3OS/c1-4-14-16-15(18-17-14)20-10-12-5-7-13(8-6-12)19-9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,16,17,18)	291.413	CCC1=NC(=NN1)SCC2=CC=C(C=C2)OCC(C)C	NRIBYXIOCGUVEW-UHFFFAOYSA-N		chebi:35618		lincs	LSM-27049;	;formula	C15H21N3OS
chebi:103548				1-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C32H49N5O5	YBLKRDGTGIUFGT-DUXAABNJSA-N	583.763	InChI=1S/C32H49N5O5/c1-22(2)34-32(40)35-27-10-11-29-28(17-27)31(39)37(24(4)21-38)18-23(3)30(41-16-8-7-9-25(5)42-29)20-36(6)19-26-12-14-33-15-13-26/h10-15,17,22-25,30,38H,7-9,16,18-21H2,1-6H3,(H2,34,35,40)/t23-,24+,25+,30+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3		chebi:24995		lincs	LSM-14892;	;formula	C32H49N5O5
chebi:109171				4-methyl-N-(3-methylbutyl)-5-(5-methyl-3-phenyl-4H-isoxazol-5-yl)-2-thiazolecarboxamide		SRAYPXCUTOEYLC-UHFFFAOYSA-N	C20H25N3O2S	CC1=C(SC(=N1)C(=O)NCCC(C)C)C2(CC(=NO2)C3=CC=CC=C3)C	371.498	InChI=1S/C20H25N3O2S/c1-13(2)10-11-21-18(24)19-22-14(3)17(26-19)20(4)12-16(23-25-20)15-8-6-5-7-9-15/h5-9,13H,10-12H2,1-4H3,(H,21,24)				lincs	LSM-20568;	;formula	C20H25N3O2S
chebi:105730				N-(6-methoxy-3-pyridinyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide		InChI=1S/C13H12N6O2/c1-8-5-6-14-13-17-11(18-19(8)13)12(20)16-9-3-4-10(21-2)15-7-9/h3-7H,1-2H3,(H,16,20)	CC1=CC=NC2=NC(=NN12)C(=O)NC3=CN=C(C=C3)OC	C13H12N6O2	QYJHYXLNEVHFPZ-UHFFFAOYSA-N	284.274				lincs	LSM-17092;	;formula	C13H12N6O2
chebi:103538				3-cyclohexyl-1-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	STZYNHZFNFWBAK-RZDWVWPCSA-N	C33H55N5O6	InChI=1S/C33H55N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24+,25+,30+/m0/s1	617.821		chebi:24995		lincs	LSM-14882;	;formula	C33H55N5O6
chebi:49243				(E,R)-alpha-bisabolene		YHBUQBJHSRGZNF-LULHVWEPSA-N	(E,R)-alpha-bisabolene	[H][C@]1(CCC(C)=CC1)C(\\C)=C\\CC=C(C)C	(4R)-4-[(1E)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7+/t15-/m0/s1	(1R,9E)-bisabola-4,7(11),9-triene	C15H24	204.35106		chebi:49242		beilstein	2414202;	;formula	C15H24
chebi:95084				5-[2-(2-amino-5-methyl-4-oxo-1-cyclohexa-2,5-dienylidene)hydrazinyl]-2,4-dimethylbenzenesulfonic acid		335.380	InChI=1S/C15H17N3O4S/c1-8-4-10(3)15(23(20,21)22)7-12(8)17-18-13-5-9(2)14(19)6-11(13)16/h4-7,17H,16H2,1-3H3,(H,20,21,22)	WGEVKJVUKOELFY-UHFFFAOYSA-N	C15H17N3O4S	CC1=CC(=C(C=C1NN=C2C=C(C(=O)C=C2N)C)S(=O)(=O)O)C		chebi:53348		lincs	LSM-6336;	;formula	C15H17N3O4S
chebi:128676				N-(2-aminophenyl)-N'-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO	CMNGXMPORQTCON-VHNUMCGNSA-N	C36H47N5O5	InChI=1S/C36H47N5O5/c1-25-21-41(26(2)24-42)36(45)28-15-12-18-31(35(28)46-32(25)23-40(3)22-27-13-6-4-7-14-27)39-34(44)20-9-5-8-19-33(43)38-30-17-11-10-16-29(30)37/h4,6-7,10-18,25-26,32,42H,5,8-9,19-24,37H2,1-3H3,(H,38,43)(H,39,44)/t25-,26-,32+/m1/s1	629.790				lincs	LSM-40230;	;formula	C36H47N5O5
chebi:61624				alpha-D-Glcp-(1->6)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp		alpha-D-Glc-(1->6)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man	alpha-D-glucopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose	PEFMIEPKNLKKPG-NHZFZTOQSA-N	C30H52O26	InChI=1S/C30H52O26/c31-1-6-12(36)18(42)23(26(47)49-6)54-29-25(20(44)14(38)8(3-33)51-29)56-30-24(19(43)13(37)9(4-34)52-30)55-28-22(46)17(41)15(39)10(53-28)5-48-27-21(45)16(40)11(35)7(2-32)50-27/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25+,26?,27+,28-,29-,30-/m1/s1	(Glc)1 (Man)4	828.71830	OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	alpha-D-glucosyl-(1->6)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose				kegg	G02355;	;pmid	1368530;	;formula	C30H52O26
chebi:131594				3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonic acid		InChI=1S/C24H42O5S/c1-15(5-4-12-30(27,28)29)18-6-7-19-22-20(9-11-24(18,19)3)23(2)10-8-17(25)13-16(23)14-21(22)26/h15-22,25-26H,4-14H2,1-3H3,(H,27,28,29)/t15-,16+,17-,18-,19+,20+,21-,22+,23+,24-/m1/s1	C24H42O5S	XTAHWZGDBTVOMU-CBHFXPLJSA-N	3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonic acid	442.654	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCCS(O)(=O)=O)C)[H])[H])C)[H])C	(3alpha,5beta,7alpha)-3,7-dihydroxycholane-24-sulfonic acid		chebi:36835	chebi:47901		reaxys	9170549;	;formula	C24H42O5S
chebi:95696				1-[[(4S,5R)-8-[(3S)-3-hydroxybut-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea		481.607	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@H](C)O)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	InChI=1S/C23H35N3O6S/c1-15(2)24-23(29)25(6)13-21-16(3)12-26(17(4)14-27)33(30,31)22-10-9-19(8-7-18(5)28)11-20(22)32-21/h9-11,15-18,21,27-28H,12-14H2,1-6H3,(H,24,29)/t16-,17-,18-,21-/m0/s1	VEFOSOMUCSIFLK-NTLWEQJWSA-N	C23H35N3O6S		chebi:35618		lincs	LSM-7075;	;formula	C23H35N3O6S
chebi:100716				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C	NFKQXDUJHPCZLU-IMWIBFENSA-N	InChI=1S/C25H36N4O5S/c1-6-35(31,32)27-20-10-11-23-22(13-20)25(30)28(4)16-24(33-5)18(2)14-29(19(3)17-34-23)15-21-9-7-8-12-26-21/h7-13,18-19,24,27H,6,14-17H2,1-5H3/t18-,19+,24+/m1/s1	C25H36N4O5S	504.644		chebi:24995		lincs	LSM-12090;	;formula	C25H36N4O5S
chebi:124097				N-[[(2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		JDKUWABUTZZKAJ-XHNVNVPESA-N	C26H37N3O6S	InChI=1S/C26H37N3O6S/c1-18-15-29(19(2)17-30)26(31)14-20-13-21(27(3)4)7-12-24(20)35-25(18)16-28(5)36(32,33)23-10-8-22(34-6)9-11-23/h7-13,18-19,25,30H,14-17H2,1-6H3/t18-,19-,25+/m0/s1	519.656	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO		chebi:35358		lincs	LSM-35539;	;formula	C26H37N3O6S
chebi:84312				dodecanoyl-AMP		InChI=1S/C22H36N5O8P/c1-2-3-4-5-6-7-8-9-10-11-16(28)35-36(31,32)33-12-15-18(29)19(30)22(34-15)27-14-26-17-20(23)24-13-25-21(17)27/h13-15,18-19,22,29-30H,2-12H2,1H3,(H,31,32)(H2,23,24,25)/t15-,18-,19-,22-/m1/s1	IKBWVSPLSBIYSK-CIVUBGFFSA-N	5'-O-[(dodecanoyloxy)(hydroxy)phosphoryl]adenosine	dodecanoyl adenylate	CCCCCCCCCCCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	C22H36N5O8P	529.52370	lauroyl adenylate	lauroyl-AMP		chebi:83621		formula	C22H36N5O8P
chebi:86640				G beta-S5		562.205026528	CC(C1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C=2C=CC(=C(C2)OC)OC(C)=O)OC(C)=O)OC)OC(C)=O	InChI=1S/C28H34O12/c1-15(37-17(3)30)21-12-24(34-7)28(25(13-21)35-8)40-26(14-36-16(2)29)27(39-19(5)32)20-9-10-22(38-18(4)31)23(11-20)33-6/h9-13,15,26-27H,14H2,1-8H3	YEQCQNSINUSEDU-UHFFFAOYSA-N	C28H34O12				formula	C28H34O12
chebi:114526				4-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione		COC1=C(C=C(C=C1)CCN2C(=NNC2=S)C3=CC=NC=C3)OC	342.417	C17H18N4O2S	InChI=1S/C17H18N4O2S/c1-22-14-4-3-12(11-15(14)23-2)7-10-21-16(19-20-17(21)24)13-5-8-18-9-6-13/h3-6,8-9,11H,7,10H2,1-2H3,(H,20,24)	ZIZZNZDGXGANHZ-UHFFFAOYSA-N				lincs	LSM-25987;	;formula	C17H18N4O2S
chebi:128169				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide		HTBVGGFTFZKUKZ-VCEFOFBQSA-N	C35H40Cl2N4O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)CC5=CC(=C(C=C5)Cl)Cl)[C@H](C)CO	InChI=1S/C35H40Cl2N4O4/c1-22-17-41(23(2)21-42)35(44)16-25-14-27(38-34(43)15-26-19-40(4)31-8-6-5-7-28(26)31)10-12-32(25)45-33(22)20-39(3)18-24-9-11-29(36)30(37)13-24/h5-14,19,22-23,33,42H,15-18,20-21H2,1-4H3,(H,38,43)/t22-,23+,33+/m0/s1	651.624				lincs	LSM-39724;	;formula	C35H40Cl2N4O4
chebi:109259				4-[(1-ethyl-6-methyl-4-pyrazolo[3,4-b]pyridinyl)oxymethyl]benzonitrile		CCN1C2=C(C=N1)C(=CC(=N2)C)OCC3=CC=C(C=C3)C#N	C17H16N4O	InChI=1S/C17H16N4O/c1-3-21-17-15(10-19-21)16(8-12(2)20-17)22-11-14-6-4-13(9-18)5-7-14/h4-8,10H,3,11H2,1-2H3	292.336	QKORJTKJSBWIMU-UHFFFAOYSA-N				lincs	LSM-20656;	;formula	C17H16N4O
chebi:102086				N-[(2S,4aS,12aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide		InChI=1S/C31H30FN3O7/c1-35-24-9-8-20(14-29(36)33-15-18-6-10-26-27(12-18)41-17-40-26)42-28(24)16-39-25-11-7-19(13-22(25)31(35)38)34-30(37)21-4-2-3-5-23(21)32/h2-7,10-13,20,24,28H,8-9,14-17H2,1H3,(H,33,36)(H,34,37)/t20-,24-,28-/m0/s1	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6	C31H30FN3O7	GPWYEVCXUJXIOI-IDOVBLGQSA-N	575.585				lincs	LSM-13446;	;formula	C31H30FN3O7
chebi:78175				1-arachidonoylglycerone 3-phosphate		1-(5Z,8Z,11Z,14Z)-eicosatetraenoylglycerone 3-phosphate	InChI=1S/C23H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H2,26,27,28)/b7-6-,10-9-,13-12-,16-15-	CVBWKWVHFOVIMT-DOFZRALJSA-N	2-oxo-3-(phosphonooxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OCC(=O)COP(O)(O)=O	C23H37O7P	1-(5Z,8Z,11Z,14Z)-icosatetraenoylglycerone 3-phosphate	456.50940		chebi:15835		formula	C23H37O7P
chebi:86944				SP-8,8-S		InChI=1S/C29H32O11/c1-35-21-9-16(10-22(36-2)26(21)32)25(31)19-13-39-28(17-11-23(37-3)27(33)24(12-17)38-4)20(19)14-40-29(34)15-5-7-18(30)8-6-15/h5-12,19-20,25,28,30-33H,13-14H2,1-4H3	COC=1C=C(C=C(C1O)OC)C(C2COC(C3=CC(=C(C(=C3)OC)O)OC)C2COC(C4=CC=C(C=C4)O)=O)O	C29H32O11	GKUAMHFOTKRSPN-UHFFFAOYSA-N	556.194461844				formula	C29H32O11
chebi:106563				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		NSJHBAKZFARZIY-HBUWYVDXSA-N	C20H31N3O4	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@H]([C@@H](CN(C2=O)C)OC)C)C	377.479	InChI=1S/C20H31N3O4/c1-6-19(24)22-15-7-8-17-16(9-15)20(25)23(4)11-18(26-5)13(2)10-21-14(3)12-27-17/h7-9,13-14,18,21H,6,10-12H2,1-5H3,(H,22,24)/t13-,14-,18-/m1/s1		chebi:24995		lincs	LSM-17921;	;formula	C20H31N3O4
chebi:81160				Rengyol		160.21080	OCC[C@@]1(O)CC[C@H](O)CC1	InChI=1S/C8H16O3/c9-6-5-8(11)3-1-7(10)2-4-8/h7,9-11H,1-6H2/t7-,8+	C8H16O3	TWORTZAXDSRCIT-OCAPTIKFSA-N		chebi:23480		kegg	C17527;	;formula	C8H16O3
chebi:122471				2-[(2S,3R,6R)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		HAYHGVRNUREYAI-GVDBMIGSSA-N	InChI=1S/C19H34N4O4/c1-22(2)13-19(26)21-16-7-6-15(27-17(16)14-24)12-18(25)20-8-11-23-9-4-3-5-10-23/h6-7,15-17,24H,3-5,8-14H2,1-2H3,(H,20,25)(H,21,26)/t15-,16+,17+/m0/s1	CN(C)CC(=O)N[C@@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NCCN2CCCCC2	382.498	C19H34N4O4		chebi:22475		lincs	LSM-33914;	;formula	C19H34N4O4
chebi:46762		chebi:5334	chebi:18633		(E,E,E)-geranylgeraniol		Geranylgeraniol	InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11+,19-13+,20-15+	(2E,6E,10E)-geranylgeraniol	C20H34O	OJISWRZIEWCUBN-QIRCYJPOSA-N	290.48336	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CO	(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol		chebi:24229		wikipedia	Geranylgeraniol;	;cas	24034-73-9;	;kegg	C09094;	;formula	290.48336	C20H34O;	;lipid_maps_instance	LMPR0104010009;	;beilstein	1913779;	;reaxys	1913779;	;knapsack	C00003428;	;metacyc	CPD-9087
chebi:30450				hexahydroxidostannide(2-)		XIRCWAFSVWJESD-UHFFFAOYSA-H	O[Sn--](O)(O)(O)(O)O	InChI=1S/6H2O.Sn/h6*1H2;/q;;;;;;+4/p-6	hexahydroxidostannide(2-)	220.75404	[Sn(OH)6](2-)	H6O6Sn	hexahydroxidostannide(IV)				gmelin	184830;	;formula	H6O6Sn;	;molbase	892
chebi:110624				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		454.563	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3	C25H34N4O4	NNNVUZWVJCJNJO-NXMSCROESA-N	InChI=1S/C25H34N4O4/c1-17-13-29(14-21-8-6-7-11-26-21)18(2)16-33-23-10-9-20(27-19(3)30)12-22(23)25(31)28(4)15-24(17)32-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,27,30)/t17-,18+,24-/m1/s1		chebi:24995		lincs	LSM-22069;	;formula	C25H34N4O4
chebi:100132				2-fluoro-N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]benzamide		450.526	SBFIZHFYYISGJV-TYCQWZJGSA-N	InChI=1S/C22H27FN2O5S/c1-15-6-9-17(10-7-15)31(28,29)25-20-11-8-16(30-21(20)14-26)12-13-24-22(27)18-4-2-3-5-19(18)23/h2-7,9-10,16,20-21,25-26H,8,11-14H2,1H3,(H,24,27)/t16-,20+,21-/m1/s1	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)C3=CC=CC=C3F	C22H27FN2O5S				lincs	LSM-11511;	;formula	C22H27FN2O5S
chebi:35326				tunaxanthin		CC(\\C=C\\C=C(C)\\C=C\\C1C(C)=CC(O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CC(O)CC1(C)C	BIPAHAFBQLWRMC-DKLMTRRASA-N	C40H56O2	568.87144	epsilon,epsilon-carotene-3,3'-diol	InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+				beilstein	2031575;	;pmid	716757	7141323;	;formula	C40H56O2;	;reaxys	2031575
chebi:31242				astromycin sulfate		Astromicin sulfate	C17H35N5O6.2H2O4S				cas	72275-67-3;	;kegg	D01881;	;formula	C17H35N5O6.2H2O4S
chebi:52644				2-O-decyl-1,3-di-O-stearoylglycerol		765.28350	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OCCCCCCCCCC	2-(decyloxy)propane-1,3-diyl dioctadecanoate	2-decyl-1,3-distearoylglycerol	InChI=1S/C49H96O5/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-36-39-42-48(50)53-45-47(52-44-41-38-35-18-15-12-9-6-3)46-54-49(51)43-40-37-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h47H,4-46H2,1-3H3	C49H96O5	QTQBFRLXJHHRMD-UHFFFAOYSA-N		chebi:52576		beilstein	2031976;	;formula	C49H96O5
chebi:37018				pyrimidine ribonucleoside 3'-monophosphate		pyrimidine ribonucleoside 3'-monophosphates		chebi:37009	chebi:26443		formula	
chebi:121614				LSM-33057		MDTQCJOKEKYTAL-UHFFFAOYSA-N	C1CCC(CC1)N2C3C(CN4C3=NC5=CC=CC=C54)CO2	C17H21N3O	283.369	InChI=1S/C17H21N3O/c1-2-6-13(7-3-1)20-16-12(11-21-20)10-19-15-9-5-4-8-14(15)18-17(16)19/h4-5,8-9,12-13,16H,1-3,6-7,10-11H2				lincs	LSM-33057;	;formula	C17H21N3O
chebi:36576				tetraiodomercurate(2-)		InChI=1S/Hg.4HI/h;4*1H/q+2;;;;/p-4	tetraiodidomercurate(2-)	[HgI4](2-)	tetraiodomercurate(2-)	708.20788	I[Hg--](I)(I)I	RSBGXBMIRUIJTD-UHFFFAOYSA-J	tetraiodidomercurate(II)	tetraiodomercurate(II)	HgI4				gmelin	130791;	;molbase	153;	;formula	HgI4
chebi:81898				azaconazole		R-28644	C12H11Cl2N3O2	AKNQMEBLVAMSNZ-UHFFFAOYSA-N	azaconazol	azaconazolum	Clc1ccc(c(Cl)c1)C1(Cn2cncn2)OCCO1	azaconazole	InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2	300.14100		chebi:23697		pesticides	azaconazole;	;kegg	D03023	C18701;	;formula	C12H11Cl2N3O2;	;cas	60207-31-0;	;reaxys	822252;	;pmid	3969677
chebi:99847				N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]-2-oxanyl]acetamide		COC1=CC=CC=C1S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=CC=C3)F	466.525	InChI=1S/C22H27FN2O6S/c1-30-19-7-2-3-8-21(19)32(28,29)25-18-10-9-17(31-20(18)14-26)12-22(27)24-13-15-5-4-6-16(23)11-15/h2-8,11,17-18,20,25-26H,9-10,12-14H2,1H3,(H,24,27)/t17-,18-,20-/m1/s1	C22H27FN2O6S	ZNMNRMGCWQWZTD-QWFCFKBJSA-N				lincs	LSM-11226;	;formula	C22H27FN2O6S
chebi:52096				sodium ethoxide		NaOEt	sodium ethanolate	[Na+].CC[O-]	Sodium ethylate	Ethoxysodium	Caustic alcohol	C2H5NaO	InChI=1S/C2H5O.Na/c1-2-3;/h2H2,1H3;/q-1;+1	68.05030	QDRKDTQENPPHOJ-UHFFFAOYSA-N				cas	141-52-6;	;wikipedia	Sodium_ethoxide;	;beilstein	3593646;	;reaxys	3593646;	;formula	C2H5NaO
chebi:70676				Euscaphic acid B		[H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@@](C)(O)[C@@]53[H])C(O)=O)[C@@]1(C)CC[C@H](O)[C@@]2(C)CO	PDPWDXDUMOJUCT-UWQOUJQISA-N	C30H46O5	InChI=1S/C30H46O5/c1-18-6-12-28(23(33)34)14-15-30-16-29(30,22(28)27(18,5)35)13-8-20-24(2)10-9-21(32)25(3,17-31)19(24)7-11-26(20,30)4/h8,13,18-22,31-32,35H,6-7,9-12,14-17H2,1-5H3,(H,33,34)/t18-,19-,20-,21+,22-,24+,25+,26-,27-,28+,29-,30-/m1/s1	486.68320	3beta,19alpha,23-trihydroxy-13alpha,27-cyclours-11-en-28-oic acid				formula	C30H46O5
chebi:115463				2,7-dimethyl-5-(3-methyl-1-phenyl-4-pyrazolyl)-3,5-dihydropyrazolo[1,5-c]quinazoline		355.436	CC1=CC=CC2=C3C=C(NN3C(N=C12)C4=CN(N=C4C)C5=CC=CC=C5)C	C22H21N5	InChI=1S/C22H21N5/c1-14-8-7-11-18-20-12-15(2)24-27(20)22(23-21(14)18)19-13-26(25-16(19)3)17-9-5-4-6-10-17/h4-13,22,24H,1-3H3	SVKRYJPWDSSIEY-UHFFFAOYSA-N				lincs	LSM-26920;	;formula	C22H21N5
chebi:81745				Tebuthiuron		HBPDKDSFLXWOAE-UHFFFAOYSA-N	InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)	C9H16N4OS	228.31500	CNC(=O)N(C)c1nnc(s1)C(C)(C)C				cas	34014-18-1;	;lincs	LSM-2761;	;kegg	C18436;	;formula	C9H16N4OS
chebi:81391				Thioperamide		C15H24N4S	InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)	S=C(NC1CCCCC1)N1CCC(CC1)c1c[nH]cn1	292.44300	QKDDJDBFONZGBW-UHFFFAOYSA-N		chebi:17062		cas	106243-16-7;	;lincs	LSM-3426;	;kegg	C17933;	;formula	C15H24N4S
chebi:97332				1-[(4R,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-methoxyphenyl)urea		InChI=1S/C29H40N4O5/c1-19-15-33(16-21-9-10-21)20(2)18-38-26-12-11-23(14-25(26)28(34)32(3)17-27(19)37-5)31-29(35)30-22-7-6-8-24(13-22)36-4/h6-8,11-14,19-21,27H,9-10,15-18H2,1-5H3,(H2,30,31,35)/t19-,20-,27-/m1/s1	NFEVTECKVPPYCJ-SEXOINJZSA-N	C29H40N4O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4	524.653		chebi:24995		lincs	LSM-8711;	;formula	C29H40N4O5
chebi:97801				2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		C26H33N3O6	483.558	InChI=1S/C26H33N3O6/c1-29(2)14-25(32)28-17-8-9-22-19(10-17)20-11-18(34-23(15-30)26(20)35-22)12-24(31)27-13-16-6-4-5-7-21(16)33-3/h4-10,18,20,23,26,30H,11-15H2,1-3H3,(H,27,31)(H,28,32)/t18-,20+,23-,26-/m0/s1	YCZDHCVCWSKGTE-PLDOSFOGSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=C4OC		chebi:22475		lincs	LSM-9180;	;formula	C26H33N3O6
chebi:2716				anethole		RUVINXPYWBROJD-UHFFFAOYSA-N	C10H12O	InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3	methyl 4-(prop-1-en-1-yl)phenyl ether	p-propenylanisole	COc1ccc(C=CC)cc1	1-methoxy-4-(prop-1-en-1-yl)benzene	148.20170		chebi:25235		cas	104-46-1;	;lincs	LSM-37103;	;reaxys	774229;	;formula	C10H12O;	;pmid	24689303
chebi:84169				4-hydroxy-6-heptadecylpyran-2-one		CCCCCCCCCCCCCCCCCc1cc(O)cc(=O)o1	C22H38O3	350.53530	ZNGSTQBWDPWXRA-UHFFFAOYSA-N	6-heptadecyl-4-hydroxy-2H-pyran-2-one	InChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-20(23)19-22(24)25-21/h18-19,23H,2-17H2,1H3		chebi:75885		reaxys	21148603;	;formula	C22H38O3;	;pmid	12941968
chebi:9050				sciadopitysin		5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)-4H-chromen-4-one	YCXRBCHEOFVYEN-UHFFFAOYSA-N	Amentoflavone-7,4',4'''-trimethyl ether	COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3OC)-c3cc(=O)c4c(O)cc(OC)cc4o3)c2o1	5,7-dihydroxy-8-(5-(5-hydroxy-7-methoxy-4-oxo-4H-1- benzopyran-2-yl)-2-methoxyphenyl)-2-(4-methoxyphenyl)-4- benzopyrone	Sciadopitysin	580.53770	C33H24O10	InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3		chebi:25241		kegg	C10182;	;cba	345599;	;formula	C33H24O10;	;lipid_maps_instance	LMPK12040006;	;cas	521-34-6;	;patent	NZ563818;	;reaxys	381493;	;knapsack	C00001098;	;pmid	16644528	16574412	7623623	22981471
chebi:79147				oscr#25		386.52280	(2E)-15-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]pentadec-2-enoic acid	C[C@@H]1O[C@@H](OCCCCCCCCCCCC\\C=C\\C(O)=O)[C@H](O)C[C@H]1O	15-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-pentadecenoic acid	InChI=1S/C21H38O6/c1-17-18(22)16-19(23)21(27-17)26-15-13-11-9-7-5-3-2-4-6-8-10-12-14-20(24)25/h12,14,17-19,21-23H,2-11,13,15-16H2,1H3,(H,24,25)/b14-12+/t17-,18+,19+,21+/m0/s1	FOEYOFVRRORADU-KMIVUYPQSA-N	C21H38O6		chebi:79020		smid	oscr%2325;	;cas	1355682-23-3;	;reaxys	22233444;	;formula	C21H38O6;	;pmid	22239548
chebi:112622				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide		InChI=1S/C20H33N5O4/c1-14-9-25(15(2)12-26)19(27)5-4-8-24-10-17(21-22-24)13-29-18(14)11-23(3)20(28)16-6-7-16/h10,14-16,18,26H,4-9,11-13H2,1-3H3/t14-,15-,18+/m1/s1	HEIBNMHSSNMFIU-RKVPGOIHSA-N	C20H33N5O4	407.508	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3CC3)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-24032;	;formula	C20H33N5O4
chebi:110815				N-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide		InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-11-10-21(28-25(32)19-6-8-20(27)9-7-19)12-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17-,24+/m1/s1	485.549	C26H32FN3O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	SPZGDJFWGCVUSP-OJLQRUNKSA-N		chebi:24995		lincs	LSM-22259;	;formula	C26H32FN3O5
chebi:106592				2-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		UUMXXNLKKOYIII-PNCHPQGNSA-N	InChI=1S/C26H34N4O6/c1-17-13-30(25(32)19-8-10-27-11-9-19)18(2)15-36-22-7-6-20(28-24(31)16-34-4)12-21(22)26(33)29(3)14-23(17)35-5/h6-12,17-18,23H,13-16H2,1-5H3,(H,28,31)/t17-,18-,23+/m1/s1	C26H34N4O6	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=NC=C3	498.572		chebi:24995		lincs	LSM-17950;	;formula	C26H34N4O6
chebi:108303				3-amino-5-(4-bromophenyl)-4-pyridazinecarbonitrile		275.104	BDBXBPBTMYPAIP-UHFFFAOYSA-N	InChI=1S/C11H7BrN4/c12-8-3-1-7(2-4-8)10-6-15-16-11(14)9(10)5-13/h1-4,6H,(H2,14,16)	C1=CC(=CC=C1C2=CN=NC(=C2C#N)N)Br	C11H7BrN4				lincs	LSM-19680;	;formula	C11H7BrN4
chebi:100599				(2R,3R,3aS,9bS)-7-(4-fluorophenyl)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide		HRNJAQRGDGXKJI-XYVMCAHJSA-N	371.406	InChI=1S/C20H22FN3O3/c1-23(2)20(27)18-15(10-25)14-9-24-16(17(14)22-18)8-7-13(19(24)26)11-3-5-12(21)6-4-11/h3-8,14-15,17-18,22,25H,9-10H2,1-2H3/t14-,15-,17+,18-/m1/s1	C20H22FN3O3	CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)F)[C@H]2N1)CO				lincs	LSM-11973;	;formula	C20H22FN3O3
chebi:60835				leucoanthocyanidin		C15H5O3R9	3,4-dihydroxyflavan	OC1C(O)c2c([*])c([*])c([*])c([*])c2OC1c1c([*])c([*])c([*])c([*])c1[*]	flavan-3,4-diols	flavan-3,4-diol	3,4-dihydroxyflavans	233.19840	leucoanthocyanidins				wikipedia	Leucoanthocyanidin;	;formula	C15H5O3R9
chebi:130543				1-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		CUCZIJHOBJDKMN-HOIFWPIMSA-N	440.536	InChI=1S/C24H32N4O4/c1-16-13-28(17(2)15-29)23(30)20-12-19(10-11-21(20)32-22(16)14-27(3)4)26-24(31)25-18-8-6-5-7-9-18/h5-12,16-17,22,29H,13-15H2,1-4H3,(H2,25,26,31)/t16-,17-,22-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)C)[C@@H](C)CO	C24H32N4O4				lincs	LSM-42092;	;formula	C24H32N4O4
chebi:110404				N-[(1R,3S,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)N5CCC6=CC=CC=C6C5	C28H32N2O5	HDZKHFXEQLFVHO-GUAPPOABSA-N	476.565	InChI=1S/C28H32N2O5/c31-16-25-28-23(22-12-20(7-8-24(22)35-28)29-26(32)11-17-5-6-17)13-21(34-25)14-27(33)30-10-9-18-3-1-2-4-19(18)15-30/h1-4,7-8,12,17,21,23,25,28,31H,5-6,9-11,13-16H2,(H,29,32)/t21-,23-,25+,28+/m0/s1				lincs	LSM-21852;	;formula	C28H32N2O5
chebi:34718				1-chloro-2,4-dinitrobenzene		1-Chloro-2,4-dinitrobenzol	2,4-Dinitro-1-chlorobenzene	Cdnb	[O-][N+](=O)c1ccc(Cl)c(c1)[N+]([O-])=O	1-Chloro-2,4-dinitrobenzene	2,4-Dinitrochlorobenzene	202.55200	DNCB	Chlorodinitrobenzene	4-Chloro-1,3-dinitrobenzene	ClDNB	1-chloro-2,4-dinitrobenzene	C6H3ClN2O4	Dinitrochlorobenzene	VYZAHLCBVHPDDF-UHFFFAOYSA-N	2,4-Dinitrophenyl chloride	6-Chloro-1,3-dinitrobenzene	InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H	DNPCl	1,3-Dinitro-4-chlorobenzene	Dncb				wikipedia	2\,4-Dinitrochlorobenzene;	;cas	97-00-7;	;kegg	C14397;	;formula	C6H3ClN2O4;	;gmelin	28481;	;beilstein	613161;	;pmid	1640019	18775882	7179722	1982449	18316151	1447476	15588915	6446435	7994925	12176098	3180787	25515858	15009707	1155304	7059096	19171927;	;reaxys	613161
chebi:97157				2-[(1S,3S,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		412.437	BVQWYDMOVFWUGX-WRGRXTPVSA-N	COC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4	C22H24N2O6	InChI=1S/C22H24N2O6/c1-28-20(26)11-15-10-17-16-9-14(24-22(27)23-13-5-3-2-4-6-13)7-8-18(16)30-21(17)19(12-25)29-15/h2-9,15,17,19,21,25H,10-12H2,1H3,(H2,23,24,27)/t15-,17-,19-,21+/m0/s1				lincs	LSM-8536;	;formula	C22H24N2O6
chebi:34445				4-tert-Octylphenol		InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3	4-t-Octylphenol	CC(C)(C)CC(C)(C)c1ccc(O)cc1	4-tert-Octylphenol	4-(1,1,3,3-Tetramethylbutyl)phenol	ISAVYTVYFVQUDY-UHFFFAOYSA-N	C14H22O	206.324				cas	140-66-9;	;kegg	C14205;	;formula	C14H22O
chebi:16554		chebi:12850	chebi:10651	chebi:26840		sym-homospermidine		bis(4-aminobutyl)amine	Homospermidine	NCCCCNCCCCN	N-(4-aminobutyl)-1,4-butanediamine	C8H21N3	sym-Homospermidine	159.27256	N-(4-aminobutyl)butane-1,4-diamine	InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2	1,6,11-triazaundecane	UODZHRGDSPLRMD-UHFFFAOYSA-N				cas	4427-76-3;	;beilstein	1739673;	;kegg	C06366;	;formula	C8H21N3
chebi:119228				LSM-30677		C32H39N3O6	XPWZMLBKMSEGRL-DGIFUFQNSA-N	561.670	InChI=1S/C32H39N3O6/c1-21-17-35(22(2)19-36)31(37)27-13-9-8-12-26(27)25-11-7-6-10-23(25)20-41-30(21)18-34(3)32(38)33-28-15-14-24(39-4)16-29(28)40-5/h6-16,21-22,30,36H,17-20H2,1-5H3,(H,33,38)/t21-,22+,30+/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=C(C=C(C=C4)OC)OC)[C@@H](C)CO				lincs	LSM-30677;	;formula	C32H39N3O6
chebi:93263				1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methyl-3-isoxazolyl)urea		CEIIEALEIHQDBX-UHFFFAOYSA-N	C13H14ClN3O4	CC1=CC(=NO1)NC(=O)NC2=CC(=C(C=C2OC)OC)Cl	InChI=1S/C13H14ClN3O4/c1-7-4-12(17-21-7)16-13(18)15-9-5-8(14)10(19-2)6-11(9)20-3/h4-6H,1-3H3,(H2,15,16,17,18)	311.721				lincs	LSM-3608;	;formula	C13H14ClN3O4
chebi:58927				L-lupinic acid zwitterion		LJJHXRRUVASJDX-WWQRDVDESA-N	(2S)-2-azaniumyl-3-(6-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}-9H-purin-9-yl)propanoate	InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m0/s1	L-lupinate	C\\C(CO)=C/CNc1ncnc2n(C[C@H]([NH3+])C([O-])=O)cnc12	306.32040	C13H18N6O3				formula	C13H18N6O3
chebi:53658				ceftriaxone(1-)		(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	[H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O	553.57200	InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/p-1/b24-8-/t9-,15-/m1/s1	C18H17N8O7S3	VAAUVRVFOQPIGI-SPQHTLEESA-M	7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylate		chebi:52440		beilstein	7066100;	;reaxys	7066100;	;formula	C18H17N8O7S3;	;metacyc	CPD-12294
chebi:39666				1-[2-hydroxy-4-(2-hydroxy-5-methylcyclopentylcarbamoyl)-5-phenylpentyl]-4-(3-pyridin-3-ylpropionyl)piperazine-2-(N-tert-butyl)carboxamide		C35H51N5O5	[H]O[C@]([H])(C([H])([H])N1C([H])([H])C([H])([H])N(C(=O)C([H])([H])C([H])([H])c2c([H])nc([H])c([H])c2[H])C([H])([H])[C@@]1([H])C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)N([H])[C@]1([H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R,5S)-2-hydroxy-5-methylcyclopentyl]amino}-5-oxopentyl]-N-tert-butyl-4-(3-pyridin-3-ylpropanoyl)piperazine-2-carboxamide (non-preferred name)	InChI=1S/C35H51N5O5/c1-24-12-14-30(42)32(24)37-33(44)27(19-25-9-6-5-7-10-25)20-28(41)22-39-17-18-40(23-29(39)34(45)38-35(2,3)4)31(43)15-13-26-11-8-16-36-21-26/h5-11,16,21,24,27-30,32,41-42H,12-15,17-20,22-23H2,1-4H3,(H,37,44)(H,38,45)/t24-,27+,28-,29-,30+,32-/m0/s1	1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-CYCLOPENTYLCARBAMOYL)5-PHENYL-PENTYL]-4-(3-PYRIDIN-3-YL-PROPIONYL)-PIPERAZINE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE	ITUWYDLENJLLBB-FJPQDTJVSA-N	621.81014		chebi:23003	chebi:46853		pdbechem	1IN;	;formula	C35H51N5O5
chebi:57661				O-succinyl-L-homoserinate(1-)		(2S)-2-ammonio-4-[(3-carboxylatopropanoyl)oxy]butanoate	[NH3+][C@@H](CCOC(=O)CCC([O-])=O)C([O-])=O	InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/p-1/t5-/m0/s1	(2S)-2-azaniumyl-4-[(3-carboxylatopropanoyl)oxy]butanoate	O-succinyl-L-homoserine	C8H12NO6	GNISQJGXJIDKDJ-YFKPBYRVSA-M	O-succinyl-L-homoserinate anion	218.18400		chebi:35693	chebi:33558		metacyc	O-SUCCINYL-L-HOMOSERINE;	;formula	C8H12NO6
chebi:116591				2-[[5-[(2-methyl-8-quinolinyl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]acetamide		CC1=NC2=C(C=CC=C2OCC3=NN=C(N3CC=C)SCC(=O)N)C=C1	InChI=1S/C18H19N5O2S/c1-3-9-23-16(21-22-18(23)26-11-15(19)24)10-25-14-6-4-5-13-8-7-12(2)20-17(13)14/h3-8H,1,9-11H2,2H3,(H2,19,24)	HCRIJAADNQZZJZ-UHFFFAOYSA-N	369.443	C18H19N5O2S				lincs	LSM-28046;	;formula	C18H19N5O2S
chebi:124219				N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3,5-dimethyl-4-isoxazolesulfonamide		InChI=1S/C25H36N4O6S/c1-15-11-29(16(2)14-30)25(31)21-10-20(27-36(32,33)24-17(3)26-35-18(24)4)8-9-22(21)34-23(15)13-28(5)12-19-6-7-19/h8-10,15-16,19,23,27,30H,6-7,11-14H2,1-5H3/t15-,16-,23-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	520.644	LVCITGSSVCBXFI-KXNSMUHISA-N	C25H36N4O6S		chebi:35358		lincs	LSM-35661;	;formula	C25H36N4O6S
chebi:65257				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-alpha-D-GalpNAc		5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	KMRCGPSUZRGVOV-HGZOWQQDSA-N	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosyl-(2->3)-beta-D-galactosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactose	Neu5Acalpha(2-3)Galbeta(1-3)GalNAcalpha	674.60300	alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosamine	Neu5Aca2-3Galb1-3GalNAca	C25H42N2O19	InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-17(37)12(6-30)43-23(18(21)38)44-19-14(27-8(2)32)22(39)42-11(5-29)16(19)36/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22-,23-,25-/m0/s1	(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-alpha-D-GalNAc	Neu5Acalpha2-3Galbeta1-3GalNAcalpha	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO		chebi:61579		pmid	19443021	25568069;	;formula	C25H42N2O19
chebi:66907				bracteatin 6-O-beta-glucoside		464.37630	InChI=1S/C21H20O12/c22-6-14-18(28)19(29)20(30)21(33-14)31-8-4-9(23)15-12(5-8)32-13(17(15)27)3-7-1-10(24)16(26)11(25)2-7/h1-5,14,18-26,28-30H,6H2/t14-,18-,19+,20-,21-/m1/s1	SFXSFWVZPKEDPA-LNCSSOGTSA-N	OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C(Oc3c2)=Cc2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	C21H20O12	4-hydroxy-3-oxo-2-(3,4,5-trihydroxybenzylidene)-2,3-dihydro-1-benzofuran-6-yl beta-D-glucopyranoside	bracteatin 6-O-beta-D-glucoside	bracteatin 6-O-beta-glucoside		chebi:22798		kegg	C16410;	;formula	C21H20O12;	;lipid_maps_instance	LMPK12130043;	;pmid	16832053;	;knapsack	C00008060;	;metacyc	CPD-8635
chebi:132809				(8S)-hepoxilin A3		(8S)-hydroxy-(11S,12S)-epoxy-(5Z,9E,14Z)-eicosatrienoic acid	336.466	C20H32O4	(8S)-hydroxy-(11S,12S)-epoxy-(5Z,9E,14Z)-icosatrienoic acid	InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17-,18-,19-/m0/s1	(8S)-hydroxy-(11S,12S)-hepoxilin A3	C(=C/[C@]1([C@](C/C=C\\CCCCC)(O1)[H])[H])\\[C@H](C/C=C\\CCCC(=O)O)O	(5Z,8S,9E)-8-hydroxy-10-{(2S,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,9-dienoic acid	SGTUOBURCVMACZ-JQGBYENFSA-N		chebi:36190		pmid	15123652	17608719;	;formula	C20H32O4;	;reaxys	3594946
chebi:26710				sodium chloride		halite	natrii chloridum	sodium chloride	58.44247	chlorure de sodium	ClNa	[Na+].[Cl-]	Natriumchlorid	NaCl	InChI=1S/ClH.Na/h1H;/q;+1/p-1	table salt	rock salt	common salt	cloruro sodico	salt	FAPWRFPIFSIZLT-UHFFFAOYSA-M	Kochsalz				wikipedia	Sodium_Chloride;	;beilstein	3534976;	;kegg	D02056	C13563;	;gmelin	13673;	;formula	ClNa;	;cas	7647-14-5;	;metacyc	NACL;	;reaxys	3534976
chebi:52144				flavonol 7-O-beta-D-glucoside		a flavonol 7-O-beta-D-glucoside	OC[C@H]1O[C@@H](Oc2cc([*])c3c(c2)oc(-c2cc([*])c([*])c([*])c2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O	Flavonol 7-O-beta-D-glucoside	C21H16O9R4	412.34630		chebi:22798		kegg	C15580;	;formula	C21H16O9R4
chebi:128026				1-[(3R,9R,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C34H46ClN5O8S	InChI=1S/C34H46ClN5O8S/c1-21-18-40(22(2)20-41)33(42)29-17-27(36-34(43)37-32-24(4)38-48-25(32)5)12-15-30(29)47-23(3)9-7-8-16-46-31(21)19-39(6)49(44,45)28-13-10-26(35)11-14-28/h10-15,17,21-23,31,41H,7-9,16,18-20H2,1-6H3,(H2,36,37,43)/t21-,22+,23-,31+/m1/s1	720.278	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl	XQVZVPLVZQHPJK-KWBCDCJNSA-N		chebi:24995		lincs	LSM-39582;	;formula	C34H46ClN5O8S
chebi:116094				N-(4-ethylphenyl)-3-(1-pyrrolyl)propanamide		242.317	CCC1=CC=C(C=C1)NC(=O)CCN2C=CC=C2	C15H18N2O	QOMWEOIUCWVMAF-UHFFFAOYSA-N	InChI=1S/C15H18N2O/c1-2-13-5-7-14(8-6-13)16-15(18)9-12-17-10-3-4-11-17/h3-8,10-11H,2,9,12H2,1H3,(H,16,18)		chebi:13248		lincs	LSM-27550;	;formula	C15H18N2O
chebi:116665				N-[2-[[2-(trifluoromethyl)-4-quinolinyl]thio]ethyl]methanesulfonamide		350.382	InChI=1S/C13H13F3N2O2S2/c1-22(19,20)17-6-7-21-11-8-12(13(14,15)16)18-10-5-3-2-4-9(10)11/h2-5,8,17H,6-7H2,1H3	MOZLNBUXNKZTJA-UHFFFAOYSA-N	C13H13F3N2O2S2	CS(=O)(=O)NCCSC1=CC(=NC2=CC=CC=C21)C(F)(F)F				lincs	LSM-28120;	;formula	C13H13F3N2O2S2
chebi:87802				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(5-)		C100H159N7O63R	ganglioside GP1calpha(5-)	ganglioside GP1c alpha(5-)	2467.346	[C@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])(O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@H](O[C@@H]4[C@H](O[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(C)=O)([C@@H]([C@H](O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])O)[H])C(=O)[O-])CO)O)[H])C([O-])=O)[C@H]([C@H](O[C@@H]8[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]8O)O)CO)O[C@@H]4CO)O)O[C@H](CO[C@]9(O[C@]([C@@H]([C@H](C9)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])[C@@H]3O)NC(C)=O)CO)O)C([O-])=O	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine		chebi:79346	chebi:88060		formula	C100H159N7O63R
chebi:109737				4-[4-diethoxyphosphoryl-2-(1-naphthalenyl)-5-oxazolyl]morpholine		416.408	HSFMETJHHSSNFA-UHFFFAOYSA-N	C21H25N2O5P	InChI=1S/C21H25N2O5P/c1-3-26-29(24,27-4-2)20-21(23-12-14-25-15-13-23)28-19(22-20)18-11-7-9-16-8-5-6-10-17(16)18/h5-11H,3-4,12-15H2,1-2H3	CCOP(=O)(C1=C(OC(=N1)C2=CC=CC3=CC=CC=C32)N4CCOCC4)OCC				lincs	LSM-21165;	;formula	C21H25N2O5P
chebi:83792		chebi:86015		3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA(4-)		3-ketopregn-4-ene-20-carboxy-coenzyme A(4-)	C43H62N7O18P3S	3-ketopregn-4-ene-20-carboxy-CoA(4-)	3-oxo-23,24-bisnorchol-4-en-22-oyl-coenzyme A(4-)	1089.97700	InChI=1S/C43H66N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-23,26-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1	CJJBDUCNUMWUJX-ZKTJOKCMSA-J	3-oxo-23,24-bisnor-chol-4-en-22-oyl-CoA	3-oxopregn-4-ene-20-carboxy-coenzyme A(4-)	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:131622		metacyc	CPD-13700;	;formula	C43H62N7O18P3S;	;pmid	21987574
chebi:69529				spathodic acid		CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(O)=O	3beta,19alpha,24-trihydroxyolean-12-en-28-oic acid	C30H48O5	TUOYZAJHBIXONX-CGSJAQJOSA-N	488.69910	InChI=1S/C30H48O5/c1-25(2)13-15-30(24(34)35)16-14-28(5)18(22(30)23(25)33)7-8-20-26(3)11-10-21(32)27(4,17-31)19(26)9-12-29(20,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22-,23+,26+,27-,28-,29-,30+/m1/s1		chebi:35868		reaxys	4277617;	;formula	C30H48O5;	;pmid	21973054
chebi:28227		chebi:1314	chebi:19818		(2S,5S)-methionine sulfoximine		CS(=N)(=O)CC[C@H](N)C(O)=O	2S,5S-Methionine sulfoximine	SXTAYKAGBXMACB-AUIPBDMJSA-N	180.22646	C5H12N2O3S	InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11-/m0/s1	(2S,5S)-2-amino-4-(S-methylsulfonimidoyl)butanoic acid		chebi:28490		beilstein	4132528;	;kegg	C03829;	;formula	C5H12N2O3S
chebi:5262				galangin		3,5,7-Trihydroxyflavone	3,5,7-triOH-flavone	270.23690	Oc1cc(O)c2c(c1)oc(-c1ccccc1)c(O)c2=O	teptochrysin	InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H	3,5,7-trihydroxy-2-phenyl-4H-benzopyran-4-one	Galangin	C15H10O5	3,5,7-trihydroxy-2-phenyl-4H-chromen-4-one	VCCRNZQBSJXYJD-UHFFFAOYSA-N	norizalpinin		chebi:52267		wikipedia	Galangin;	;kegg	C10044;	;formula	C15H10O5;	;lipid_maps_instance	LMPK12111653;	;cas	548-83-4;	;patent	CN101810812	KR20090124397;	;metacyc	CPD-13502;	;knapsack	C00004533;	;reaxys	272179;	;beilstein	272179;	;hmdb	HMDB29521;	;pmid	22985747	23143152	23363068	22887049	22908567
chebi:86529				1,2,3-trimethoxybenzene		CRUILBNAQILVHZ-UHFFFAOYSA-N	InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3	C9H12O3	methylsyringol	tri-O-methylpyrogallol	COc1cccc(OC)c1OC	168.18980	1,2,3-trimethoxybenzene	pyrogallol trimethyl ether		chebi:51683		cas	634-36-6;	;knapsack	C00042023;	;pmid	16646448;	;formula	C9H12O3;	;reaxys	1910422
chebi:71171				(3beta)-3,27-dihydroxyolean-12-en-28-oic acid		(3beta)-3,27-dihydroxyolean-12-en-28-oic acid	[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(CO)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O	InChI=1S/C30H48O4/c1-25(2)13-14-29(24(33)34)15-16-30(18-31)19(20(29)17-25)7-8-22-27(5)11-10-23(32)26(3,4)21(27)9-12-28(22,30)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21-,22+,23-,27-,28+,29-,30-/m0/s1	C30H48O4	ADBMMSFXIFGNAX-MDAIVZGXSA-N	472.69970		chebi:25384		reaxys	3018293;	;formula	C30H48O4
chebi:118560				1-[2-[(2R,5S,6S)-5-[[anilino(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-propan-2-ylurea		CC(C)NC(=O)NCC[C@H]1CC[C@@H]([C@H](O1)CO)NC(=O)NC2=CC=CC=C2	IMWIUMROKHVEKK-IXDOHACOSA-N	C19H30N4O4	378.467	InChI=1S/C19H30N4O4/c1-13(2)21-18(25)20-11-10-15-8-9-16(17(12-24)27-15)23-19(26)22-14-6-4-3-5-7-14/h3-7,13,15-17,24H,8-12H2,1-2H3,(H2,20,21,25)(H2,22,23,26)/t15-,16+,17-/m1/s1				lincs	LSM-30009;	;formula	C19H30N4O4
chebi:104160				N-[3-[(phenylmethyl)amino]propyl]-2-pyridinecarboxamide		C1=CC=C(C=C1)CNCCCNC(=O)C2=CC=CC=N2	InChI=1S/C16H19N3O/c20-16(15-9-4-5-11-18-15)19-12-6-10-17-13-14-7-2-1-3-8-14/h1-5,7-9,11,17H,6,10,12-13H2,(H,19,20)	269.342	GGUVPGZAANNKDU-UHFFFAOYSA-N	C16H19N3O		chebi:25529		lincs	LSM-15523;	;formula	C16H19N3O
chebi:73963				2-chloroacrylic acid		InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)	106.50800	OC(=O)C(Cl)=C	SZTBMYHIYNGYIA-UHFFFAOYSA-N	C3H3ClO2	alpha-chloroacrylic acid	2-chloro-2-propenoic acid	2-chloroprop-2-enoic acid		chebi:36685	chebi:79020		cas	598-79-8;	;patent	EP1767184;	;pmid	2894957	15781461	22752160	8434917;	;formula	C3H3ClO2;	;reaxys	1098503
chebi:58909		chebi:60394		4-deoxy-4-formamido-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate(1-)		4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans-poly-cis-undecaprenyl phosphate anion	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H](NC=O)[C@H](O)[C@H]1O	Undecaprenyl phosphate alpha-L-Ara4FN anion	4-deoxy-4-formamido-1-O-({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)-alpha-L-arabinopyranose	4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans,octa-cis-undecaprenyl phosphate	InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/p-1/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1	KDTATMYQJZYGGT-CRHUQJHVSA-M	Undecaprenyl phosphate alpha-L-Ara4FN(1-)	1005.41440	4-deoxy-4-formamido-alpha-L-arabinopyranosyl undecaprenyl phosphate anion	C61H99NO8P				pmid	11535605;	;formula	C61H99NO8P
chebi:122849				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C26H31N3O6/c1-33-18-7-4-16(5-8-18)28-26(32)29-17-6-9-22-20(10-17)21-11-19(34-23(14-30)25(21)35-22)12-24(31)27-13-15-2-3-15/h4-10,15,19,21,23,25,30H,2-3,11-14H2,1H3,(H,27,31)(H2,28,29,32)/t19-,21-,23+,25+/m0/s1	481.542	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5CC5	SRZDSTZFHOVQBI-FEGXGRLVSA-N	C26H31N3O6				lincs	LSM-34292;	;formula	C26H31N3O6
chebi:35771				glycerophosphoinositol phosphate				chebi:36315		formula	
chebi:121319				N-[5-[2-(2-methoxyanilino)-4-thiazolyl]-4-methyl-2-thiazolyl]-2-methylpentanamide		CCCC(C)C(=O)NC1=NC(=C(S1)C2=CSC(=N2)NC3=CC=CC=C3OC)C	IHGJLLZSWRNUSF-UHFFFAOYSA-N	InChI=1S/C20H24N4O2S2/c1-5-8-12(2)18(25)24-20-21-13(3)17(28-20)15-11-27-19(23-15)22-14-9-6-7-10-16(14)26-4/h6-7,9-12H,5,8H2,1-4H3,(H,22,23)(H,21,24,25)	416.563	C20H24N4O2S2		chebi:51683		lincs	LSM-32762;	;formula	C20H24N4O2S2
chebi:58128				N(5)-ethyl-L-glutamine zwitterion		(2S)-2-azaniumyl-5-(ethylamino)-5-oxopentanoate	DATAGRPVKZEWHA-YFKPBYRVSA-N	C7H14N2O3	174.19770	theanine	InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1	theanine zwitterion	CCNC(=O)CC[C@H]([NH3+])C([O-])=O				formula	C7H14N2O3
chebi:103354				1-[[(3R,9R,10R)-16-[[anilino(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		C33H49N5O6	InChI=1S/C33H49N5O6/c1-22(2)34-33(42)37(6)20-30-23(3)19-38(24(4)21-39)31(40)28-18-27(36-32(41)35-26-13-8-7-9-14-26)15-16-29(28)44-25(5)12-10-11-17-43-30/h7-9,13-16,18,22-25,30,39H,10-12,17,19-21H2,1-6H3,(H,34,42)(H2,35,36,41)/t23-,24+,25-,30+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	YYAGCQUXHYGTOT-ZXPXOXBPSA-N	611.773		chebi:24995		lincs	LSM-14698;	;formula	C33H49N5O6
chebi:38811				6-chloro-3-(hydroxymethyl)benzoxazolin-2-one		6-Chloro-3-(hydroxymethyl)benzoxazol-2(3H)-one	6-chloro-3-(hydroxymethyl)-1,3-benzoxazol-2(3H)-one	6-Chloro-3-(hydroxymethyl)-2-benzoxazolinone	C8H6ClNO3	OCn1c2ccc(Cl)cc2oc1=O	InChI=1S/C8H6ClNO3/c9-5-1-2-6-7(3-5)13-8(12)10(6)4-11/h1-3,11H,4H2	199.59088	PYDBIEBVVJRJRV-UHFFFAOYSA-N		chebi:23003		cas	2275-07-2;	;beilstein	1111149;	;formula	C8H6ClNO3
chebi:86972				4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(non-8-en-1-yl)oxetan-2-one		QPEJTGSPTXRHOD-UHFFFAOYSA-N	C18H27NO2S	321.47700	4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(non-8-en-1-yl)oxetan-2-one	Cc1nc(CCC2OC(=O)C2CCCCCCCC=C)cs1	InChI=1S/C18H27NO2S/c1-3-4-5-6-7-8-9-10-16-17(21-18(16)20)12-11-15-13-22-14(2)19-15/h3,13,16-17H,1,4-12H2,2H3		chebi:49043		formula	C18H27NO2S
chebi:126152				N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		C32H46FN3O6S	RTHCXGNRZPZERE-WLCCTRHUSA-N	619.790	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CC4	InChI=1S/C32H46FN3O6S/c1-22-18-36(23(2)21-37)32(38)29-17-27(34-43(39,40)28-13-10-26(33)11-14-28)12-15-30(29)42-24(3)7-5-6-16-41-31(22)20-35(4)19-25-8-9-25/h10-15,17,22-25,31,34,37H,5-9,16,18-21H2,1-4H3/t22-,23+,24+,31-/m0/s1		chebi:24995		lincs	LSM-37719;	;formula	C32H46FN3O6S
chebi:39197				1,2,4-trithiane		C1CSSCS1	C3H6S3	1,2,4-trithiane	1,2,4-trithiacyclohexane	138.27774	InChI=1S/C3H6S3/c1-2-5-6-3-4-1/h1-3H2	CKNHWDCFHMOKLL-UHFFFAOYSA-N		chebi:39195		beilstein	6964730;	;formula	C3H6S3
chebi:133337				zinc ferrite		InChI=1S/2Fe.4O.Zn	ZnFe2O4	WGEATSXPYVGFCC-UHFFFAOYSA-N	Fe2O4Zn	zinc iron oxide	diiron zinc tetraoxide	iron zinc oxide	241.083	[Fe](=O)O[Zn]O[Fe]=O				wikipedia	Zinc_ferrite;	;cas	12063-19-3;	;reaxys	23151227;	;formula	Fe2O4Zn
chebi:121668				2-[[4-(2,4-dimethylphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]acetamide		CC1=CC(=C(C=C1)N2C(=NN=C2SCC(=O)N)C3=CN=CC=C3)C	C17H17N5OS	InChI=1S/C17H17N5OS/c1-11-5-6-14(12(2)8-11)22-16(13-4-3-7-19-9-13)20-21-17(22)24-10-15(18)23/h3-9H,10H2,1-2H3,(H2,18,23)	LLHCVWIEIRPOAK-UHFFFAOYSA-N	339.417				lincs	LSM-33111;	;formula	C17H17N5OS
chebi:109863				N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		HNBFIRYNWWOTHM-XLGIIRLISA-N	InChI=1S/C28H37N3O5S/c1-20(2)8-6-9-23-11-12-27-25(14-23)36-26(21(3)17-31(22(4)19-32)37(27,34)35)18-30(5)28(33)15-24-10-7-13-29-16-24/h7,10-14,16,20-22,26,32H,8,15,17-19H2,1-5H3/t21-,22-,26-/m1/s1	527.678	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)CC3=CN=CC=C3)[C@H](C)CO	C28H37N3O5S		chebi:35618		lincs	LSM-21291;	;formula	C28H37N3O5S
chebi:95407				(3S,9R,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		WIYHORLWMFSPCL-JYWVQFHMSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	InChI=1S/C32H47N3O6/c1-22-17-35(23(2)20-36)32(37)27-16-26(33(4)5)11-13-28(27)41-24(3)9-7-8-14-38-31(22)19-34(6)18-25-10-12-29-30(15-25)40-21-39-29/h10-13,15-16,22-24,31,36H,7-9,14,17-21H2,1-6H3/t22-,23-,24+,31+/m1/s1	569.733	C32H47N3O6		chebi:24995		lincs	LSM-6786;	;formula	C32H47N3O6
chebi:91156				9-(methylsulfinyl)nonanoic acid		8-MeSO-octyl-CO2H	XZYIQKMSOAQJCG-UHFFFAOYSA-N	9-(methanesulfinyl)nonanoic acid	C10H20O3S	InChI=1S/C10H20O3S/c1-14(13)9-7-5-3-2-4-6-8-10(11)12/h2-9H2,1H3,(H,11,12)	CS(CCCCCCCCC(O)=O)=O	220.330		chebi:25384		pmid	25457500;	;formula	C10H20O3S;	;reaxys	28063958
chebi:12387				beta-L-fucose 1-phosphate		Fucopyranosyl phosphate	Fucose 1-phosphate	beta-L-Fucose 1-phosphate	6-deoxy-beta-L-galactopyranose 1-(dihydrogen phosphate)	C[C@@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O	6-Deoxy-L-galactose 1-phosphate	C6H13O8P	PTVXQARCLQPGIR-SXUWKVJYSA-N	beta-L-fucopyranose 1-(dihydrogen phosphate)	InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3+,4+,5-,6+/m0/s1	244.13638	6-deoxy-1-O-phosphono-beta-L-galactopyranose		chebi:28319		beilstein	1685243;	;cas	28553-11-9;	;kegg	C02985;	;formula	C6H13O8P
chebi:121894				1-[1-(phenylmethyl)-4-piperidinyl]-3-(2-propan-2-ylphenyl)thiourea		367.553	InChI=1S/C22H29N3S/c1-17(2)20-10-6-7-11-21(20)24-22(26)23-19-12-14-25(15-13-19)16-18-8-4-3-5-9-18/h3-11,17,19H,12-16H2,1-2H3,(H2,23,24,26)	C22H29N3S	QQWPAAYLSWYFAO-UHFFFAOYSA-N	CC(C)C1=CC=CC=C1NC(=S)NC2CCN(CC2)CC3=CC=CC=C3				lincs	LSM-33337;	;formula	C22H29N3S
chebi:55412				N-acyl-L-homoserine		N-alkanoyl-L-homoserine	N-acyl-L-homoserines	146.12130	C5H8NO4R	OCC[C@H](NC([*])=O)C(O)=O		chebi:55414		kegg	C18061;	;formula	C5H8NO4R
chebi:95517				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		509.621	InChI=1S/C23H35N5O6S/c1-17-12-28(18(2)15-29)23(30)9-6-10-27-13-19(24-25-27)16-34-22(17)14-26(3)35(31,32)21-8-5-7-20(11-21)33-4/h5,7-8,11,13,17-18,22,29H,6,9-10,12,14-16H2,1-4H3/t17-,18+,22-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)N=N2)[C@@H](C)CO	RLIRIECCVMDDQV-KGVIQGDOSA-N	C23H35N5O6S		chebi:24995		lincs	LSM-6896;	;formula	C23H35N5O6S
chebi:115011				4-methyl-N-(2-methyl-5-tetrazolyl)benzamide		BCTCBVIEXIJXAF-UHFFFAOYSA-N	CC1=CC=C(C=C1)C(=O)NC2=NN(N=N2)C	217.228	C10H11N5O	InChI=1S/C10H11N5O/c1-7-3-5-8(6-4-7)9(16)11-10-12-14-15(2)13-10/h3-6H,1-2H3,(H,11,13,16)		chebi:22702		lincs	LSM-26473;	;formula	C10H11N5O
chebi:4319				Daphnandrine		C36H38N2O6	594.698	REKCBEFSIKOPTD-IZLXSDGUSA-N	COc1ccc2C[C@H]3NCCc4cc(OC)c(Oc5c(O)c(OC)cc6CCN(C)[C@@H](Cc7ccc(Oc1c2)cc7)c56)cc34	Daphnandrine	InChI=1S/C36H38N2O6/c1-38-14-12-24-19-33(42-4)35(39)36-34(24)28(38)16-21-5-8-25(9-6-21)43-31-17-22(7-10-29(31)40-2)15-27-26-20-32(44-36)30(41-3)18-23(26)11-13-37-27/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3/t27-,28+/m1/s1				cas	1183-76-2;	;kegg	C09415;	;knapsack	C00001843;	;formula	C36H38N2O6
chebi:92724				4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1H-indole-2-carbonitrile		287.357	C16H21N3O2	InChI=1S/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-7,12,18-20H,9-10H2,1-3H3/t12-/m0/s1	QXIUMMLTJVHILT-LBPRGKRZSA-N	CC(C)(C)NC[C@@H](COC1=CC=CC2=C1C=C(N2)C#N)O				lincs	LSM-2911;	;formula	C16H21N3O2
chebi:118059				N-[(2S,3R,6R)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide		InChI=1S/C20H30FN3O6S/c21-16-3-1-2-4-19(16)31(27,28)22-8-7-15-5-6-17(18(14-25)30-15)23-20(26)13-24-9-11-29-12-10-24/h1-4,15,17-18,22,25H,5-14H2,(H,23,26)/t15-,17-,18-/m1/s1	OCKURQXTXDTUJZ-KBAYOESNSA-N	C20H30FN3O6S	C1C[C@H]([C@H](O[C@H]1CCNS(=O)(=O)C2=CC=CC=C2F)CO)NC(=O)CN3CCOCC3	459.534		chebi:22475		lincs	LSM-29508;	;formula	C20H30FN3O6S
chebi:64241				(6R)-L-threo-tetrahydrobiopterin		241.24710	FNKQXYHWGSIFBK-MRKVFDINSA-N	(6R)-2-amino-6-[(1S,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(1H)-one	InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6+/m0/s1	C9H15N5O3	(6R)-L-threo-5,6,7,8-tetrahydrobiopterin	L-threo-5,6,7,8-tetrahydrobiopterin	L-threo-tetrahydrobiopterin	[H][C@@]1(CNc2[nH]c(N)nc(=O)c2N1)[C@H](O)[C@H](C)O		chebi:15372		pmid	16308317	15621425	10333495	16510994	18542834;	;formula	C9H15N5O3
chebi:5489				Glycoprotein with the oligosaccharide chain attachec by N-glycosyllinkage to protein L-asparagine		Glycoprotein with the oligosaccharide chain attachec by N-glycosyl linkage to protein L-asparagine	C11H16N3O7R2(C12H20O11)n	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](NC([*])=O)C(=O)N[*]				kegg	C11572;	;formula	C11H16N3O7R2(C12H20O11)n
chebi:84344				7-(2-amino-2-carboxyethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazin-3-one		NC(Cc1cc(O)c2NC(=O)CSc2c1)C(O)=O	InChI=1S/C11H12N2O4S/c12-6(11(16)17)1-5-2-7(14)10-8(3-5)18-4-9(15)13-10/h2-3,6,14H,1,4,12H2,(H,13,15)(H,16,17)	IRQPIGVFKBQNEM-UHFFFAOYSA-N	3-(5-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-7-yl)alanine	268.28900	C11H12N2O4S		chebi:83925	chebi:24995		pmid	18435615;	;formula	C11H12N2O4S;	;reaxys	1626927
chebi:131575				3'-L-tryptophyl-AMP		533.432	InChI=1S/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(30)36-17-14(7-34-37(31,32)33)35-20(16(17)29)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29H,5,7,22H2,(H2,23,25,26)(H2,31,32,33)/t12-,14+,16+,17+,20+/m0/s1	ZTKQHOGBACRMGC-SQIXAUHQSA-N	3'-O-L-tryptophyladenosine 5'-(dihydrogen phosphate)	NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CC4=CNC5=C4C=CC=C5)[C@H]3O	3'-O-L-tryptophyl-AMP	3'-tryptophyl-AMP	C21H24N7O8P	3'-O-tryptophyl-AMP	3'-O-L-tryptophyladenosine 5'-monophosphate		chebi:46874	chebi:37096		reaxys	74631;	;formula	C21H24N7O8P
chebi:96591				2-fluoro-N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@@H]1CN(C)C(=O)C3=CC=CC=C3F)[C@H](C)CO	InChI=1S/C26H31FN2O6S/c1-18-15-29(19(2)17-30)36(32,33)25-12-11-20(8-7-13-34-4)14-23(25)35-24(18)16-28(3)26(31)21-9-5-6-10-22(21)27/h5-6,9-12,14,18-19,24,30H,13,15-17H2,1-4H3/t18-,19-,24-/m1/s1	KBQBGAWQEUXRRY-KHCICDEESA-N	C26H31FN2O6S	518.600				lincs	LSM-7970;	;formula	C26H31FN2O6S
chebi:99376				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		InChI=1S/C22H30N4O5/c1-13-10-23-14(2)12-30-19-7-6-16(24-21(27)18-8-15(3)31-25-18)9-17(19)22(28)26(4)11-20(13)29-5/h6-9,13-14,20,23H,10-12H2,1-5H3,(H,24,27)/t13-,14-,20+/m1/s1	430.498	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C	C22H30N4O5	JSRBXIHVEPNVJQ-JZKQVHKSSA-N		chebi:24995		lincs	LSM-10755;	;formula	C22H30N4O5
chebi:120233				2-chloro-N-[(2S,3R,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		InChI=1S/C20H24Cl2N2O6S2/c21-14-5-8-16(9-6-14)31(26,27)23-12-11-15-7-10-18(19(13-25)30-15)24-32(28,29)20-4-2-1-3-17(20)22/h1-6,8-9,15,18-19,23-25H,7,10-13H2/t15-,18-,19-/m1/s1	C20H24Cl2N2O6S2	QAKAPBFRRSNHFG-ATZDWAIDSA-N	C1C[C@H]([C@H](O[C@H]1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CO)NS(=O)(=O)C3=CC=CC=C3Cl	523.453				lincs	LSM-31676;	;formula	C20H24Cl2N2O6S2
chebi:113229				LSM-24640		COC1=CC2=C(C=C1)NC3=C2NC=[N+](C3=O)CCCN4CCOCC4	C18H23N4O3	ZKPSORIPIJRIGZ-UHFFFAOYSA-O	InChI=1S/C18H22N4O3/c1-24-13-3-4-15-14(11-13)16-17(20-15)18(23)22(12-19-16)6-2-5-21-7-9-25-10-8-21/h3-4,11-12H,2,5-10H2,1H3,(H,20,23)/p+1	343.401				lincs	LSM-24640;	;formula	C18H23N4O3
chebi:74712				Phe-Glu		L-phenylalanyl-L-glutamic acid	L-Phe-L-Glu	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	C14H18N2O5	FE	InChI=1S/C14H18N2O5/c15-10(8-9-4-2-1-3-5-9)13(19)16-11(14(20)21)6-7-12(17)18/h1-5,10-11H,6-8,15H2,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1	JXWLMUIXUXLIJR-QWRGUYRKSA-N	Phenylalanylglutamate	294.30310	N-L-phenylalanyl-L-glutamic acid	phenylalanylglutamic acid		chebi:46761		cas	3617-45-6;	;hmdb	HMDB28994;	;reaxys	2766969;	;formula	C14H18N2O5
chebi:62431				abscisic acids		JLIDBLDQVAYHNE-FEGZXCSJSA-N	(4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid	[H]C(C(O)=O)=C(C)\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C	264.31690	C15H20O4	InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7?		chebi:79020	chebi:26878		formula	C15H20O4
chebi:107574				4-chloro-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl]benzenesulfonamide		InChI=1S/C19H23ClN2O2S/c1-19(2,21-25(23,24)18-9-7-17(20)8-10-18)14-22-12-11-15-5-3-4-6-16(15)13-22/h3-10,21H,11-14H2,1-2H3	378.918	LWWPJRYUNFTHPP-UHFFFAOYSA-N	CC(C)(CN1CCC2=CC=CC=C2C1)NS(=O)(=O)C3=CC=C(C=C3)Cl	C19H23ClN2O2S				lincs	LSM-18930;	;formula	C19H23ClN2O2S
chebi:59307				alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo		C24H38O22	678.54530	InChI=1S/C24H38O22/c25-4-8(29)16-13(32)7(28)1-23(45-16,20(37)38)43-12-3-24(21(39)40,46-18(15(12)34)10(31)6-27)42-11-2-22(41,19(35)36)44-17(14(11)33)9(30)5-26/h7-18,25-34,41H,1-6H2,(H,35,36)(H,37,38)(H,39,40)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,22-,23-,24-/m1/s1	(Kdo)3	[H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO	Kdoalpha2-4Kdoalpha2-4Kdoalpha	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	SVTVYHKIIUBKPG-VGCKMWDQSA-N				kegg	G01084;	;pmid	18272175	11521056;	;formula	C24H38O22
chebi:98557				(3R,6aR,8S,10aR)-8-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-hydroxy-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		CCCNC(=O)N1C[C@H](COC[C@H]2[C@H]1CC[C@H](O2)CC(=O)N[C@@H]3CCN(C3)CC4=CC=CC=C4)O	C26H40N4O5	InChI=1S/C26H40N4O5/c1-2-11-27-26(33)30-16-21(31)17-34-18-24-23(30)9-8-22(35-24)13-25(32)28-20-10-12-29(15-20)14-19-6-4-3-5-7-19/h3-7,20-24,31H,2,8-18H2,1H3,(H,27,33)(H,28,32)/t20-,21-,22+,23-,24+/m1/s1	WWAGOAOIMIOBRQ-SJSRKZJXSA-N	488.621				lincs	LSM-9936;	;formula	C26H40N4O5
chebi:52795				ATTO 520-2(1+)		N-[9-(2-carboxyethyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene]ethanaminium	PUXJFVSSOFFDHC-CLCOLTQESA-O	CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(O)=O)c2cc1C	C22H27N2O3	InChI=1S/C22H26N2O3/c1-5-23-18-11-20-16(9-13(18)3)15(7-8-22(25)26)17-10-14(4)19(24-6-2)12-21(17)27-20/h9-12,23H,5-8H2,1-4H3,(H,25,26)/p+1/b24-19-	367.46140		chebi:25384		formula	C22H27N2O3
chebi:89508				PC(P-18:1(9Z)/14:0)		SFNSPIOJURBSRT-FWMFHLHFSA-N	716.025	PC(18:1n9/14:0)	trimethyl[2-({3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-2-(tetradecanoyloxy)propyl phosphonato}oxy)ethyl]azanium	PC aa C32:1	C40H78NO7P	1-(1-Enyl-oleoyl)-2-myristoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(32:1)	Phosphatidylcholine(18:1w9/14:0)	Lecithin	GPCho(18:1w9/14:0)	GPCho(32:1)	PC(18:1/14:0)	Phosphatidylcholine(18:1/14:0)	C(C(CO/C=C\\CCCCCC/C=C\\CCCCCCCC)OC(CCCCCCCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C	PC(32:1)	GPCho(18:1/14:0)	GPCho(18:1n9/14:0)	InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h19-20,32,35,39H,6-18,21-31,33-34,36-38H2,1-5H3/b20-19-,35-32-	Phosphatidylcholine(18:1n9/14:0)	PC(18:1w9/14:0)		chebi:36313		hmdb	HMDB11302;	;pmid	24023812;	;formula	C40H78NO7P
chebi:59287				(R)-butaconazole		C19H17Cl3N2S	1-{(2R)-4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole	Clc1ccc(CC[C@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1	SWLMUYACZKCSHZ-MRXNPFEDSA-N	InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2/t16-/m1/s1	411.77600		chebi:3240		beilstein	6374956;	;reaxys	6374956;	;formula	C19H17Cl3N2S
chebi:77412				(11Z)-icos-11-en-1-ol		C20H40O	(11Z)-eicosen-1-ol	CCCCCCCC\\C=C/CCCCCCCCCCO	eicosan-11Z-en-1-ol	InChI=1S/C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h9-10,21H,2-8,11-20H2,1H3/b10-9-	(11Z)-icos-11-en-1-ol	QYOZAXQSDUAPDS-KTKRTIGZSA-N	296.53100	11Z-eicosen-1-ol		chebi:15734	chebi:78148		cas	62442-62-0;	;reaxys	1726090;	;formula	C20H40O;	;lipid_maps_instance	LMFA05000051
chebi:83104				2,6-dimethylheptan-1-ol		CC(C)CCCC(C)CO	InChI=1S/C9H20O/c1-8(2)5-4-6-9(3)7-10/h8-10H,4-7H2,1-3H3	144.25450	2,6-dimethylheptan-1-ol	C9H20O	RCYIBFNZRWQGNB-UHFFFAOYSA-N		chebi:50584	chebi:15734		formula	C9H20O
chebi:4446				Desglucomusennin		Desglucomusennin	C45H72O16	TVXISIJXIXGTQS-PNVPXRELSA-N	InChI=1S/C45H72O16/c1-40(2)14-15-45(39(54)55)22(16-40)21-8-9-27-42(5)12-11-29(41(3,4)26(42)10-13-43(27,6)44(21,7)17-28(45)49)59-37-34(31(51)24(47)19-57-37)61-38-35(32(52)25(48)20-58-38)60-36-33(53)30(50)23(46)18-56-36/h8,22-38,46-53H,9-20H2,1-7H3,(H,54,55)/t22-,23-,24-,25-,26-,27+,28+,29-,30-,31-,32-,33+,34+,35+,36-,37-,38-,42-,43+,44+,45+/m0/s1	CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O	869.045				cas	25314-45-8;	;kegg	C08940;	;knapsack	C00003514;	;formula	C45H72O16
chebi:105094				2-amino-1-(1,3-benzodioxol-5-yl)-N-[2-(4-morpholinyl)ethyl]-3-pyrrolo[3,2-b]quinoxalinecarboxamide		460.486	InChI=1S/C24H24N6O4/c25-22-20(24(31)26-7-8-29-9-11-32-12-10-29)21-23(28-17-4-2-1-3-16(17)27-21)30(22)15-5-6-18-19(13-15)34-14-33-18/h1-6,13H,7-12,14,25H2,(H,26,31)	C1COCCN1CCNC(=O)C2=C(N(C3=NC4=CC=CC=C4N=C23)C5=CC6=C(C=C5)OCO6)N	C24H24N6O4	JLNJGNIASBGNGD-UHFFFAOYSA-N				lincs	LSM-16457;	;formula	C24H24N6O4
chebi:85569				phosphatidylcholine O-40:0		PC O-40:0	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	C48H98NO7P	phosphatidylcholine(O-40:0)	PC(O-40:0)	832.267982		chebi:68489		formula	C48H98NO7P
chebi:59669				colistimethate A		CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(O)(=O)=O)NC1=O)[C@@H](C)O	InChI=1S/C58H110N16O28S5/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/t35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+/m1/s1	1639.90900	C58H110N16O28S5	BSSIRFLGSWHWDE-NHYGBIDUSA-N	{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-{[(6R)-6-methyloctanoyl]amino}-4-[(sulfomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonic acid		chebi:37793	chebi:25903	chebi:59062		pmid	16931410;	;formula	C58H110N16O28S5
chebi:93290				4-(trifluoromethyl)benzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		CGUDISUQOXTZAT-UHFFFAOYSA-N	C24H15F3N2O3S	C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CC=C(C=C4)C(F)(F)F	468.450	InChI=1S/C24H15F3N2O3S/c25-24(26,27)18-12-10-17(11-13-18)22(30)31-14-3-4-15-33-23-29-28-21(32-23)20-9-5-7-16-6-1-2-8-19(16)20/h1-2,5-13H,14-15H2				lincs	LSM-3642;	;formula	C24H15F3N2O3S
chebi:9254				magnesium distearate		Magnesium stearate	2C18H35O2.Mg	[Mg++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O	magnesium distearate	591.24360	C36H70MgO4	magnesium dioctadecanoate	InChI=1S/2C18H36O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2	HQKMJHAJHXVSDF-UHFFFAOYSA-L	magnesium octadecanoate				cas	557-04-0;	;beilstein	3919702;	;kegg	D02189;	;gmelin	777020;	;formula	2C18H35O2.Mg	C36H70MgO4
chebi:38024				carboxyalkyl sulfate		carboxyalkyl sulfates		chebi:25704	chebi:33576		formula	
chebi:113902				N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide		C22H28BrN3O5S	RBKHQDVGCDKRON-TWOQFEAHSA-N	InChI=1S/C22H28BrN3O5S/c1-14-5-7-18(8-6-14)32(29,30)25(4)12-20-15(2)11-26(16(3)13-27)22(28)19-9-17(23)10-24-21(19)31-20/h5-10,15-16,20,27H,11-13H2,1-4H3/t15-,16-,20+/m0/s1	526.445	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)Br)[C@@H](C)CO		chebi:35358		lincs	LSM-25334;	;formula	C22H28BrN3O5S
chebi:20661				5beta-bufanolide		5beta-bufanolide	358.55732	InChI=1S/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17-,18-,19+,20+,21-,23-,24+/m0/s1	[H][C@@]1(CCC(=O)OC1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C	C24H38O2	PXOHOSHERMSUCD-XBRYSSHXSA-N		chebi:22934		formula	C24H38O2
chebi:91159				8-(methylthio)octylamine		8-(methylsulfanyl)octan-1-amine	C9H21NS	8-MeS-octyl-NH2	C(CCCCSC)CCCN	8-methylsulfanyloctylamine	InChI=1S/C9H21NS/c1-11-9-7-5-3-2-4-6-8-10/h2-10H2,1H3	175.336	8-methylthiooctylamine	8-(methylsulfanyl)octylamine	FBFJELLIZHWAOM-UHFFFAOYSA-N		chebi:22327		reaxys	1737554;	;formula	C9H21NS;	;pmid	25457500
chebi:59925				dihydro-beta-ergocryptine		577.71430	C32H43N5O5	[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)CC)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C	SBFXHXZNBNFPHV-CROXOCCCSA-N	beta-dihydroergocryptine	(10alphaH)-5'alpha-(butan-2-yl)-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman	9,10-dihydro-beta-ergocryptine	InChI=1S/C32H43N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38)/t18?,20-,22-,24-,25+,27+,31-,32+/m1/s1				beilstein	8602493;	;formula	C32H43N5O5
chebi:92053				6-chloro-7-[2-(4-morpholinyl)ethylamino]quinoline-5,8-dione		321.759	BMKPVDQDJQWBPD-UHFFFAOYSA-N	InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,18H,4-9H2	C15H16ClN3O3	C1COCCN1CCNC2=C(C(=O)C3=C(C2=O)N=CC=C3)Cl				lincs	LSM-2042;	;formula	C15H16ClN3O3
chebi:131280				1-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN[C@@H](CO2)C)C)OC)C	AQVJCVRFMZPTMV-QMTMVMCOSA-N	C21H34N4O4	InChI=1S/C21H34N4O4/c1-6-9-22-21(27)24-16-7-8-17-18(10-16)29-13-15(3)23-11-14(2)19(28-5)12-25(4)20(17)26/h7-8,10,14-15,19,23H,6,9,11-13H2,1-5H3,(H2,22,24,27)/t14-,15+,19+/m0/s1	406.520		chebi:24995		lincs	LSM-27415;	;formula	C21H34N4O4
chebi:61813				alpha-D-Galp-(1->2)-alpha-D-Galp-(1->6)-alpha-D-Galp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp		990.85890	OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](O[C@@H]3[C@H](O)[C@@H](O)O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranose	alpha-Gal-(1->2)-alpha-Gal-(1->6)-alpha-Gal-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man	C36H62O31	InChI=1S/C36H62O31/c37-1-7-13(41)19(47)24(52)32(60-7)66-29-22(50)15(43)9(3-39)62-35(29)57-5-11-17(45)21(49)26(54)34(64-11)65-28-18(46)12(59-31(56)27(28)55)6-58-36-30(23(51)16(44)10(4-40)63-36)67-33-25(53)20(48)14(42)8(2-38)61-33/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19+,20+,21+,22+,23+,24-,25+,26-,27+,28+,29-,30+,31+,32-,33-,34-,35+,36+/m1/s1	HFFAXAFWRDKWGL-PBPXNNQYSA-N	alpha-D-Gal-(1->2)-alpha-D-Gal-(1->6)-alpha-D-Gal-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man	alpha-D-galactosyl-(1->2)-alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannose	alpha-Galp-(1->2)-alpha-Galp-(1->6)-alpha-Galp-(1->3)-[alpha-Manp-(1->2)-alpha-Manp-(1->6)]-alpha-Manp				pmid	7818483;	;formula	C36H62O31
chebi:37331				(E)-penta-2,4-dienoic acid		(2E)-penta-2,4-dienoic acid	C5H6O2	SDVVLIIVFBKBMG-ONEGZZNKSA-N	(E)-2,4-pentadienoic acid	98.09994	InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/b4-3+	OC(=O)\\C=C\\C=C		chebi:35964		beilstein	1720083;	;formula	C5H6O2;	;lipid_maps_instance	LMFA01030099
chebi:15528		chebi:6075	chebi:24934	chebi:14485		itaconyl-CoA		InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,18-,19-,20+,24-/m1/s1	879.61886	Itaconyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxybut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	NFVGYLGSSJPRKW-CITAKDKDSA-N	C26H40N7O19P3S	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C(O)=O		chebi:20012		kegg	C00531;	;formula	C26H40N7O19P3S
chebi:34594				Butylate		S-Ethyl N,N-diisobutylthiocarbamate	C11H23NOS	Sutan	217.373	BMTAFVWTTFSTOG-UHFFFAOYSA-N	CCSC(=O)N(CC(C)C)CC(C)C	Butylate	InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3		chebi:32876		cas	2008-41-5;	;kegg	C14323;	;formula	C11H23NOS
chebi:24996				lactate		89.07000	JVTAAEKCZFNVCJ-UHFFFAOYSA-M	C3H5O3	beta-lactate	CC(O)C([O-])=O	2-hydroxypropionate	2-hydroxypropanoate	b-lactate	2-hydroxypropanoic acid, ion(1-)	MeCH(OH)CO2 anion	lactate	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1		chebi:36059		beilstein	3587719;	;kegg	C01432;	;formula	C3H5O3;	;gmelin	240074;	;cas	113-21-3;	;metacyc	Lactate
chebi:17927		chebi:7356	chebi:12625	chebi:21798		N(1)-acetylspermidine		InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)	C9H21N3O	N-{3-[(4-aminobutyl)amino]propyl}acetamide	MQTAVJHICJWXBR-UHFFFAOYSA-N	N1-Acetylspermidine	187.28266	CC(=O)NCCCNCCCCN	1-N-acetylspermidine		chebi:22204		cas	14278-49-0;	;kegg	C00612;	;hmdb	HMDB01276;	;formula	C9H21N3O;	;beilstein	4176501;	;reaxys	4176501;	;pmid	22770225	8446047;	;metacyc	CPD-568
chebi:3210				bufotenin		CN(C)CCc1c[nH]c2ccc(O)cc12	VTTONGPRPXSUTJ-UHFFFAOYSA-N	N,N-dimethylserotonin	3-[2-(dimethylamino)ethyl]-1H-indol-5-ol	Bufotenine	5-hydroxy-N,N-dimethyltryptamine	3-[2-(dimethylamino)ethyl]indol-5-ol	Bufotenin	3-[2-(dimethylamino)ethyl]-5-indolol	DM5-HT	N,N-Dimethylserotonin	3-[beta-(dimethylamino)ethyl]-5-hydroxyindole	204.26820	C12H16N2O	InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3		chebi:32876		wikipedia	Bufotenin;	;beilstein	160628;	;kegg	C08299;	;formula	C12H16N2O;	;cas	487-93-4;	;drugbank	DB01445;	;pmid	8532147	20942780	8895112	20206139	4091027	16095048	20150873	658125	8747157	19303230	21624387	11718320;	;knapsack	C00001402;	;reaxys	160628
chebi:63960				triethanolammonium nitrate		2-hydroxy-N,N-bis(2-hydroxyethyl)ethanaminium nitrate	InChI=1S/C6H15NO3.NO3/c8-4-1-7(2-5-9)3-6-10;2-1(3)4/h8-10H,1-6H2;/q;-1/p+1	tri-ethanolammonium nitrate	VMPIHZLTNJDKEN-UHFFFAOYSA-O	[O-][N+]([O-])=O.OCC[NH+](CCO)CCO	[TEOA]+[NO3]-	C6H16N2O6	212.20100				pmid	8818871	7491635;	;formula	C6H16N2O6;	;reaxys	6243185
chebi:46235				2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium		InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+1	2,4-DIAMINO-5-(3,4,5-TRIMETHOXY-BENZYL)-PYRIMIDIN-1-IUM	[H]N([H])c1nc(N([H])[H])c(c([H])[n+]1[H])C([H])([H])c1c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c1[H]	IEDVJHCEMCRBQM-UHFFFAOYSA-O	2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium	C14H19N4O3	291.32582				pdbechem	TRR;	;formula	C14H19N4O3
chebi:104828				4-chloro-N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		596.180	C29H42ClN3O6S	GOBHPVUGCFRQAG-SXKDZKFMSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C	InChI=1S/C29H42ClN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21-,22+,28+/m0/s1		chebi:24995		lincs	LSM-16191;	;formula	C29H42ClN3O6S
chebi:84540				dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose(2-)		C[C@H]1O[C@@H](CC(=O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	C16H20N2O14P2	InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,11-,12-,13-/m1/s1	FHKRUUVTZNTHKJ-NJIBTWPXSA-L	dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose	526.28360				pmid	21598943;	;formula	C16H20N2O14P2;	;metacyc	CPD-13952
chebi:28039		chebi:1561	chebi:20088		4-hydroxy-3-iodophenylpyruvic acid		InChI=1S/C9H7IO4/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,11H,4H2,(H,13,14)	3-(4-hydroxy-3-iodophenyl)-2-oxopropanoic acid	3-Iodo-4-hydroxyphenylpyruvate	306.05400	C9H7IO4	CDAHFUWPMGXLON-UHFFFAOYSA-N	OC(=O)C(=O)Cc1ccc(O)c(I)c1				beilstein	2111675;	;kegg	C03987;	;formula	C9H7IO4
chebi:129762				1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-10-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		595.689	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)C(=O)NC5=CC=CC=C5)[C@H](C)CO	HVSXLUFSWLAGEM-IQLGONJTSA-N	C34H37N5O5	InChI=1S/C34H37N5O5/c1-22-19-39(23(2)21-40)32(41)27-16-10-18-29(37-33(42)36-28-17-9-12-24-11-7-8-15-26(24)28)31(27)44-30(22)20-38(3)34(43)35-25-13-5-4-6-14-25/h4-18,22-23,30,40H,19-21H2,1-3H3,(H,35,43)(H2,36,37,42)/t22-,23-,30-/m1/s1				lincs	LSM-41313;	;formula	C34H37N5O5
chebi:64260				aminodeoxyfutalosine		C19H19N5O6	3-{3-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]propanoyl}benzoic acid	413.38410	JSTYUEOJPRFLHR-SCFUHWHPSA-N	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCC(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O	AFL	InChI=1S/C19H19N5O6/c20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(30-18)5-4-11(25)9-2-1-3-10(6-9)19(28)29/h1-3,6-8,12,14-15,18,26-27H,4-5H2,(H,28,29)(H2,20,21,22)/t12-,14-,15-,18-/m1/s1		chebi:22260	chebi:22723		pmid	21098241;	;formula	C19H19N5O6
chebi:121282				6-ethyl-6-methyl-5,8-dihydro-1H-thiopyrano[2,3]thieno[2,4-b]pyrimidine-2,4-dione		InChI=1S/C12H14N2O2S2/c1-3-12(2)4-6-7(5-17-12)18-10-8(6)9(15)13-11(16)14-10/h3-5H2,1-2H3,(H2,13,14,15,16)	JUQCFBFVMLSKFD-UHFFFAOYSA-N	CCC1(CC2=C(CS1)SC3=C2C(=O)NC(=O)N3)C	282.384	C12H14N2O2S2				lincs	LSM-32725;	;formula	C12H14N2O2S2
chebi:115382				1-(3-fluorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33FN4O4	InChI=1S/C25H33FN4O4/c1-16-13-29(3)17(2)15-34-22-10-9-20(12-21(22)24(31)30(4)14-23(16)33-5)28-25(32)27-19-8-6-7-18(26)11-19/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17+,23-/m0/s1	BCUUTPUMPAWJAT-MFEFFIJZSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C	472.553		chebi:24995		lincs	LSM-26839;	;formula	C25H33FN4O4
chebi:17728		chebi:8965	chebi:12772	chebi:22057		S-methyl-L-methionine		164.24690	YDBYJHTYSHBBAU-YFKPBYRVSA-O	S-methyl-L-methionine	C6H14NO2S	S-Methyl-L-methionine	[(3S)-3-amino-3-carboxypropyl](dimethyl)sulfonium	C[S+](C)CC[C@H](N)C(O)=O	InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1				kegg	C03172;	;formula	C6H14NO2S
chebi:91730				LSM-1590		InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7?,13+,15-/m0/s1	C15H18N4O5	334.328	CC1=C(C(=O)C2=C(C1=O)N3CC4[C@H]([C@]3([C@H]2COC(=O)N)OC)N4)N	NWIBSHFKIJFRCO-CPKMXBGFSA-N		chebi:25830	chebi:25357		lincs	LSM-1590;	;formula	C15H18N4O5
chebi:115436				N-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		IPCOCSCQFWJAQB-AVYPCKFXSA-N	InChI=1S/C22H33N3O6/c1-14-10-25(16(3)26)15(2)12-31-19-8-7-17(23-21(27)13-29-5)9-18(19)22(28)24(4)11-20(14)30-6/h7-9,14-15,20H,10-13H2,1-6H3,(H,23,27)/t14-,15-,20-/m0/s1	C22H33N3O6	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	435.515		chebi:24995		lincs	LSM-26893;	;formula	C22H33N3O6
chebi:68741				chetomin		3-(hydroxymethyl)-10b-(3-{[4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl]methyl}-1H-indol-1-yl)-2-methyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4-dione	710.86700	C31H30N6O6S4	ZRZWBWPDBOVIGQ-UHFFFAOYSA-N	CN1C(=O)C23CC4(C(Nc5ccccc45)N2C(=O)C1(CO)SS3)n1cc(CC23SSC(CO)(N(C)C2=O)C(=O)N3C)c2ccccc12	InChI=1S/C31H30N6O6S4/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-46-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3		chebi:35489		cas	1403-36-7;	;chemspider	2592;	;reaxys	5722511;	;formula	C31H30N6O6S4;	;pmid	14738397
chebi:21355				L-lysine thiazolecarboxylic acid		L-lysine thiazolecarboxylic acid	(R)-2-(1,5-diaminopentyl)-4-thiazolecarboxylic acid		chebi:48652		formula	
chebi:7188				N-Acetyl-leu-leu-leu-leu-leu-tyr-amide		C41H69N7O8	PKAUOYHYQUVDTL-UHFFFAOYSA-N	InChI=1S/C41H69N7O8/c1-22(2)16-31(43-27(11)49)37(52)45-33(18-24(5)6)39(54)47-35(20-26(9)10)41(56)48-34(19-25(7)8)40(55)46-32(17-23(3)4)38(53)44-30(36(42)51)21-28-12-14-29(50)15-13-28/h12-15,22-26,30-35,50H,16-21H2,1-11H3,(H2,42,51)(H,43,49)(H,44,53)(H,45,52)(H,46,55)(H,47,54)(H,48,56)	788.030	NAc-L5Y-amide	N-Acetyl-leu-leu-leu-leu-leu-tyr-amide	CC(C)CC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(N)=O		chebi:16670		kegg	C11607;	;formula	C41H69N7O8
chebi:101606				2-methoxy-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3	484.589	C26H36N4O5	InChI=1S/C26H36N4O5/c1-18-13-30(14-21-8-6-7-11-27-21)19(2)16-35-23-10-9-20(28-25(31)17-33-4)12-22(23)26(32)29(3)15-24(18)34-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,28,31)/t18-,19-,24-/m0/s1	FQDNKYOBJJPTQR-JXQFQVJHSA-N		chebi:24995		lincs	LSM-12969;	;formula	C26H36N4O5
chebi:29218				seleninic acid		HSeHO2	112.97468	FLKWPETUFDRUCE-UHFFFAOYSA-N	[SeHO(OH)]	hydridohydroxidooxidoselenium	[H]O[Se]([H])=O	H2O2Se	seleninic acid	InChI=1S/H2O2Se/c1-3-2/h3H,(H,1,2)				formula	H2O2Se
chebi:105531				1-(4-methoxyphenyl)-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrrolidine-2,5-dione		COC1=CC=C(C=C1)N2C(=O)CC(C2=O)N3CCC(=CC3)C4=CC=CC=C4	CRKNXIKNLIOIJW-UHFFFAOYSA-N	362.423	C22H22N2O3	InChI=1S/C22H22N2O3/c1-27-19-9-7-18(8-10-19)24-21(25)15-20(22(24)26)23-13-11-17(12-14-23)16-5-3-2-4-6-16/h2-11,20H,12-15H2,1H3				lincs	LSM-16894;	;formula	C22H22N2O3
chebi:125005				(1S,5R)-3-(4-phenylphenyl)sulfonyl-7-(4-pyridin-4-ylphenyl)-3,6-diazabicyclo[3.1.1]heptane		C1[C@@H]2C([C@@H](N2)CN1S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=C(C=C5)C6=CC=NC=C6	C28H25N3O2S	467.584	InChI=1S/C28H25N3O2S/c32-34(33,25-12-10-22(11-13-25)20-4-2-1-3-5-20)31-18-26-28(27(19-31)30-26)24-8-6-21(7-9-24)23-14-16-29-17-15-23/h1-17,26-28,30H,18-19H2/t26-,27+,28?	LZMLMHFITGJYFS-FITHBNAOSA-N				lincs	LSM-36467;	;formula	C28H25N3O2S
chebi:123898				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide		HWLKGEICWASWGJ-MVYHEMRASA-N	C28H36N4O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CNC)[C@@H](C)CO	492.611	InChI=1S/C28H36N4O4/c1-18-15-32(19(2)17-33)28(35)13-20-11-22(9-10-25(20)36-26(18)14-29-3)30-27(34)12-21-16-31(4)24-8-6-5-7-23(21)24/h5-11,16,18-19,26,29,33H,12-15,17H2,1-4H3,(H,30,34)/t18-,19+,26+/m1/s1				lincs	LSM-35340;	;formula	C28H36N4O4
chebi:66818				oleanolic acid 3-O-[O-beta-D-glucopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->3)-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside]		InChI=1S/C53H86O21/c1-23-32(57)41(73-44-38(63)36(61)40(28(21-55)70-44)72-43-37(62)35(60)34(59)27(20-54)69-43)39(64)45(68-23)74-42-33(58)26(56)22-67-46(42)71-31-12-13-50(6)29(49(31,4)5)11-14-52(8)30(50)10-9-24-25-19-48(2,3)15-17-53(25,47(65)66)18-16-51(24,52)7/h9,23,25-46,54-64H,10-22H2,1-8H3,(H,65,66)/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,50-,51+,52+,53-/m0/s1	1059.23730	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](CO)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@H](C)O[C@@]([H])(O[C@@H]3[C@@H](O)[C@@H](O)CO[C@@]3([H])O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)CC[C@@]6(CC[C@@]54C)C(O)=O)C3(C)C)[C@@H]2O)[C@H](O)[C@H]1O	oleanolic acid 3-O-[O-beta-D-glucopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->3)-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside]	C53H86O21	VDRZQZWUCOHKED-BXROMGGZSA-N	(3beta)-3-{[beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-L-arabinopyranosyl]oxy}olean-12-en-28-oic acid				pmid	16297897	10514313	14370938;	;formula	C53H86O21;	;reaxys	19536612
chebi:97858				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-3-yl]cyclopropanecarboxamide		C17H28N4O3	336.430	InChI=1S/C17H28N4O3/c1-11(2)15-9-21(20-19-15)8-7-13-5-6-14(16(10-22)24-13)18-17(23)12-3-4-12/h9,11-14,16,22H,3-8,10H2,1-2H3,(H,18,23)/t13-,14-,16-/m0/s1	CC(C)C1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3CC3	TWVDNKQJDYICCW-DZKIICNBSA-N				lincs	LSM-9237;	;formula	C17H28N4O3
chebi:102684				(3R,6aR,8S,10aR)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		490.550	QICYWJCDSALLPT-MOXWOTFGSA-N	C24H34N4O7	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)NC4=CC5=C(C=C4)OCO5)O	InChI=1S/C24H34N4O7/c1-26-6-8-27(9-7-26)23(30)11-18-3-4-19-22(35-18)14-32-13-17(29)12-28(19)24(31)25-16-2-5-20-21(10-16)34-15-33-20/h2,5,10,17-19,22,29H,3-4,6-9,11-15H2,1H3,(H,25,31)/t17-,18+,19-,22+/m1/s1				lincs	LSM-14031;	;formula	C24H34N4O7
chebi:65665				trans-N-p-coumaroyl tyramine		RXGUTQNKCXHALN-BJMVGYQFSA-N	283.32180	InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/b10-5+	(E)-3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide	Oc1ccc(CCNC(=O)\\C=C\\c2ccc(O)cc2)cc1	N-(4-hydroxy-beta-phenethyl)-4-hydroxycinnamide	(2E)-3-(4-Hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamide	C17H17NO3		chebi:24689		pmid	21500777	1593281	14560923;	;formula	C17H17NO3
chebi:73123				O-[(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl]carnitine		473.68780	MJPIXACTUMSGGI-WMPRHZDHSA-N	all-cis-7,10,13,16,19-docosapentaenoylcarnitine	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	InChI=1S/C29H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h6-7,9-10,12-13,15-16,18-19,27H,5,8,11,14,17,20-26H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-	3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-4-(trimethylazaniumyl)butanoate	(7Z,10Z,13Z,16Z,19Z)-docosapentaenoylcarnitine	3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-4-(trimethylammonio)butanoate	C29H47NO4		chebi:17387		pmid	23315938;	;formula	C29H47NO4
chebi:104157				2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium		C22H22NO4	CC1=C2C=C(C(=CC2=CC3=[N+]1C=CC4=CC(=C(C=C43)OC)OC)OC)OC	GOEJQGGEIVSVOK-UHFFFAOYSA-N	InChI=1S/C22H22NO4/c1-13-16-11-21(26-4)20(25-3)10-15(16)8-18-17-12-22(27-5)19(24-2)9-14(17)6-7-23(13)18/h6-12H,1-5H3/q+1	364.415				lincs	LSM-15517;	;formula	C22H22NO4
chebi:115345				(5S,6R,9R)-14-[[cyclobutyl(oxo)methyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		C26H40N4O5	SZRRAHWFAJRXLY-PMAPCBKXSA-N	InChI=1S/C26H40N4O5/c1-16(2)27-26(33)30-13-17(3)23(34-6)14-29(5)25(32)21-11-10-20(12-22(21)35-15-18(30)4)28-24(31)19-8-7-9-19/h10-12,16-19,23H,7-9,13-15H2,1-6H3,(H,27,33)(H,28,31)/t17-,18-,23-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	488.621		chebi:24995		lincs	LSM-26802;	;formula	C26H40N4O5
chebi:19227				2'-O-methyluridine		SXUXMRMBWZCMEN-ZOQUXTDFSA-N	InChI=1S/C10H14N2O6/c1-17-8-7(15)5(4-13)18-9(8)12-3-2-6(14)11-10(12)16/h2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16)/t5-,7-,8-,9-/m1/s1	O(2')-Methyluridine	C10H14N2O6	2'-O-methyluridine	CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	258.22800	um		chebi:25347		cas	2140-76-3;	;patent	WO2009120878	EP978561	US6355785	WO2010101951	US6323185;	;pmid	5864715;	;formula	C10H14N2O6;	;reaxys	755710
chebi:107508				4-[(2,6-diphenyl-4-pyrimidinyl)oxy]benzaldehyde		InChI=1S/C23H16N2O2/c26-16-17-11-13-20(14-12-17)27-22-15-21(18-7-3-1-4-8-18)24-23(25-22)19-9-5-2-6-10-19/h1-16H	C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=CC=C3)OC4=CC=C(C=C4)C=O	LIFZPHDRVIMFLU-UHFFFAOYSA-N	C23H16N2O2	352.386				lincs	LSM-18863;	;formula	C23H16N2O2
chebi:108737				1-cyclohexyl-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		InChI=1S/C23H36N4O4/c1-15-13-27(16(2)14-28)22(29)18-10-7-11-19(21(18)31-20(15)12-24-3)26-23(30)25-17-8-5-4-6-9-17/h7,10-11,15-17,20,24,28H,4-6,8-9,12-14H2,1-3H3,(H2,25,26,30)/t15-,16-,20-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CNC)[C@H](C)CO	432.557	C23H36N4O4	HFFGMDRCIAVIES-JXXFODFXSA-N		chebi:35618		lincs	LSM-20136;	;formula	C23H36N4O4
chebi:97941				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide		C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=NC=CS3)O)O[C@@H]1CC(=O)NCC4=CC=CC=C4Cl	465.995	VRNJYJIECLSBHX-BWPNAZKDSA-N	InChI=1S/C22H28ClN3O4S/c23-18-4-2-1-3-15(18)10-25-21(28)9-17-5-6-19-20(30-17)14-29-13-16(27)11-26(19)12-22-24-7-8-31-22/h1-4,7-8,16-17,19-20,27H,5-6,9-14H2,(H,25,28)/t16-,17+,19-,20+/m1/s1	C22H28ClN3O4S				lincs	LSM-9320;	;formula	C22H28ClN3O4S
chebi:31786				loxoprofen sodium hydrate		BAZQYVYVKYOAGO-UHFFFAOYSA-M	C15H17O3.2H2O.Na	304.31400	O.O.[Na+].CC(C([O-])=O)c1ccc(CC2CCCC2=O)cc1	Sodium 2-(4-(2-oxocyclopentylmethyl)phenyl)propionate dihydrate	C15H21NaO5	alpha-Methyl-4-((2-oxocyclopentyl)methyl)benzeneacetate sodium salt dihydrate	Loxoprofen sodium dihydrate	sodium 2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoate--water (1/2)	InChI=1S/C15H18O3.Na.2H2O/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;;;/h5-8,10,13H,2-4,9H2,1H3,(H,17,18);;2*1H2/q;+1;;/p-1	Loxoprofen				wikipedia	Loxoprofen;	;kegg	D01709;	;hmdb	HMDB41920;	;formula	C15H17O3.2H2O.Na	C15H21NaO5;	;cas	80382-23-6;	;pmid	23400718	23216412	24061236	23369024	23921417	22892443	22687735	24101391;	;reaxys	5699005
chebi:118503				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-3-methoxybenzenesulfonamide		502.585	InChI=1S/C24H30N4O6S/c1-32-18-6-5-7-19(14-18)35(30,31)26-21-11-10-17(34-24(21)16-29)12-13-28-15-22(25-27-28)20-8-3-4-9-23(20)33-2/h3-9,14-15,17,21,24,26,29H,10-13,16H2,1-2H3/t17-,21+,24-/m1/s1	MKOAEKBYEUHALQ-QATBIIFWSA-N	COC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCN3C=C(N=N3)C4=CC=CC=C4OC	C24H30N4O6S				lincs	LSM-29952;	;formula	C24H30N4O6S
chebi:127525				N-(2-aminophenyl)-4-[[[(2S,3S)-10-[[anilino(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		C37H42N6O5	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO	XHCFGJIATIGRMD-JQASONJCSA-N	650.768	InChI=1S/C37H42N6O5/c1-24-20-43(25(2)23-44)36(46)29-12-9-15-32(41-37(47)39-28-10-5-4-6-11-28)34(29)48-33(24)22-42(3)21-26-16-18-27(19-17-26)35(45)40-31-14-8-7-13-30(31)38/h4-19,24-25,33,44H,20-23,38H2,1-3H3,(H,40,45)(H2,39,41,47)/t24-,25+,33+/m0/s1		chebi:22702		lincs	LSM-39083;	;formula	C37H42N6O5
chebi:24567				cyclohexane-1,2-diol		116.15830	2-Hydroxycyclohexanol	C6H12O2	PFURGBBHAOXLIO-UHFFFAOYSA-N	1,2-Cyclohexanediol	OC1CCCCC1O	InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2				cas	931-17-9;	;wikipedia	Cyclohexane-1\,2-diol;	;reaxys	2036627;	;formula	C6H12O2
chebi:77711				licodione(1-)		QIEKMEBGIJSGGB-UHFFFAOYSA-M	4-[3-(2,4-dihydroxyphenyl)-3-oxopropanoyl]phenolate	C15H11O5	271.24540	InChI=1S/C15H12O5/c16-10-3-1-9(2-4-10)13(18)8-15(20)12-6-5-11(17)7-14(12)19/h1-7,16-17,19H,8H2/p-1	licodione	Oc1ccc(C(=O)CC(=O)c2ccc([O-])cc2)c(O)c1				formula	C15H11O5
chebi:116165				4-[[diethylamino(oxo)methyl]amino]benzoic acid ethyl ester		CCN(CC)C(=O)NC1=CC=C(C=C1)C(=O)OCC	C14H20N2O3	264.321	InChI=1S/C14H20N2O3/c1-4-16(5-2)14(18)15-12-9-7-11(8-10-12)13(17)19-6-3/h7-10H,4-6H2,1-3H3,(H,15,18)	JYOKMVSFPCQOIO-UHFFFAOYSA-N		chebi:36054		lincs	LSM-27621;	;formula	C14H20N2O3
chebi:94208				N-(3-fluorophenyl)-2-pyridin-4-yl-4-quinazolinamine		C19H13FN4	WEUMWAVTQBJRNN-UHFFFAOYSA-N	316.332	C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=NC=C3)NC4=CC(=CC=C4)F	InChI=1S/C19H13FN4/c20-14-4-3-5-15(12-14)22-19-16-6-1-2-7-17(16)23-18(24-19)13-8-10-21-11-9-13/h1-12H,(H,22,23,24)				lincs	LSM-4830;	;formula	C19H13FN4
chebi:113713				N-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)C)[C@@H](C)CO	399.507	C18H29N3O5S	NGOQGDZIZPAXSN-WWGRRREGSA-N	InChI=1S/C18H29N3O5S/c1-12-9-21(13(2)11-22)18(23)14-7-6-8-15(19-27(5,24)25)17(14)26-16(12)10-20(3)4/h6-8,12-13,16,19,22H,9-11H2,1-5H3/t12-,13+,16+/m1/s1		chebi:35358		lincs	LSM-25145;	;formula	C18H29N3O5S
chebi:105985				1-[3-[4-(2-chloro-5-methoxyphenyl)-1-piperazinyl]propyl]-3-(4-methylphenyl)urea		C22H29ClN4O2	416.945	FXEQPMSYJAWBQO-UHFFFAOYSA-N	CC1=CC=C(C=C1)NC(=O)NCCCN2CCN(CC2)C3=C(C=CC(=C3)OC)Cl	InChI=1S/C22H29ClN4O2/c1-17-4-6-18(7-5-17)25-22(28)24-10-3-11-26-12-14-27(15-13-26)21-16-19(29-2)8-9-20(21)23/h4-9,16H,3,10-15H2,1-2H3,(H2,24,25,28)				lincs	LSM-17346;	;formula	C22H29ClN4O2
chebi:69550				egonol-2'''-methyl butanoate		3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl (2S)-2-methylbutanoate	410.45960	CC[C@H](C)C(=O)OCCCc1cc(OC)c2oc(cc2c1)-c1ccc2OCOc2c1	MGCSMWCSVJYFBV-HNNXBMFYSA-N	C24H26O6	InChI=1S/C24H26O6/c1-4-15(2)24(25)27-9-5-6-16-10-18-13-20(30-23(18)22(11-16)26-3)17-7-8-19-21(12-17)29-14-28-19/h7-8,10-13,15H,4-6,9,14H2,1-3H3/t15-/m0/s1		chebi:35618	chebi:35748		reaxys	22007790;	;formula	C24H26O6;	;pmid	21939219
chebi:70550				kirkinine D		C32H40O10	InChI=1S/C32H40O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h9-15,19,21-22,24-27,33,36-37H,2,7-8,16H2,1,3-6H3/b10-9-,12-11+,14-13+/t19-,21-,22+,24-,25+,26-,27-,28+,29?,30-,31+,32+/m1/s1	584.65400	[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@]4(O[C@H]([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C)\\C=C\\C=C\\C=C/CCC	VJELPTFOTXKQJX-GFMSAKSFSA-N	peddiea factor V2	yuanhuagine				pmid	21049973;	;formula	C32H40O10
chebi:68705				globosumone A		2'-oxo-pent-3'-enyl orsellinate	KIMBFCFJDPSYCZ-ONEGZZNKSA-N	C\\C=C\\C(=O)COC(=O)c1c(C)cc(O)cc1O	250.24730	InChI=1S/C13H14O5/c1-3-4-9(14)7-18-13(17)12-8(2)5-10(15)6-11(12)16/h3-6,15-16H,7H2,1-2H3/b4-3+	(3E)-2-oxopent-3-en-1-yl 2,4-dihydroxy-6-methylbenzoate	C13H14O5		chebi:36054		chemspider	9611487;	;reaxys	10265012;	;formula	C13H14O5;	;pmid	15921417
chebi:93728				2-(3-phenyl-1-indazolyl)acetic acid phenyl ester		C21H16N2O2	InChI=1S/C21H16N2O2/c24-20(25-17-11-5-2-6-12-17)15-23-19-14-8-7-13-18(19)21(22-23)16-9-3-1-4-10-16/h1-14H,15H2	328.365	XODFSYDXGSMTSO-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=NN(C3=CC=CC=C32)CC(=O)OC4=CC=CC=C4		chebi:46874		lincs	LSM-4224;	;formula	C21H16N2O2
chebi:78249				oxythiamine(1+)		Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1O	InChI=1S/C12H15N3O2S/c1-8-11(3-4-16)18-7-15(8)6-10-5-13-9(2)14-12(10)17/h5,7,16H,3-4,6H2,1-2H3/p+1	SRDGSXVLAVRBLU-UHFFFAOYSA-O	5-(2-hydroxyethyl)-4-methyl-3-[(2-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)methyl]-1,3-thiazol-3-ium	oxythiamine	266.33900	C12H16N3O2S	Hydroxythiamine				cas	136-16-3;	;beilstein	4153910;	;pmid	647079	23890079	22066764	861313	20449639	24252063	6188276	3195135	4090356;	;formula	C12H16N3O2S;	;reaxys	4153910
chebi:60876				D-galactosyl-(1->4)-beta-D-glucose		C12H22O11	4-O-D-galactopyranosyl-beta-D-glucopyranose	D-Gal-(1->4)-beta-D-Glc	D-galactopyranosyl-(1->4)-beta-D-glucopyranose	OC[C@H]1OC(O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	342.29650	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12?/m1/s1	GUBGYTABKSRVRQ-YYGGOMHCSA-N				reaxys	14452624;	;formula	C12H22O11
chebi:112733				[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-(7-methoxy-2-furo[2,3-b]quinolinyl)methanone		445.468	InChI=1S/C25H23N3O5/c1-30-19-4-3-17-11-18-12-23(33-24(18)26-20(17)13-19)25(29)28-8-6-27(7-9-28)14-16-2-5-21-22(10-16)32-15-31-21/h2-5,10-13H,6-9,14-15H2,1H3	XTOZKKUNDNLAQO-UHFFFAOYSA-N	COC1=CC2=NC3=C(C=C2C=C1)C=C(O3)C(=O)N4CCN(CC4)CC5=CC6=C(C=C5)OCO6	C25H23N3O5				lincs	LSM-24143;	;formula	C25H23N3O5
chebi:96422				3-fluoro-N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C22H32FN5O5S/c1-16-12-27(17(2)14-29)22(30)8-5-9-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-7-4-6-18(23)10-20/h4,6-7,10-11,16-17,21,29H,5,8-9,12-15H2,1-3H3/t16-,17+,21+/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)[C@H](C)CO	C22H32FN5O5S	497.585	KYGBGAWZQIYPEA-CSODHUTKSA-N		chebi:24995		lincs	LSM-7801;	;formula	C22H32FN5O5S
chebi:103753				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C24H34F3N5O3/c1-17-12-31(18(2)15-33)23(34)5-4-10-32-21(11-28-29-32)16-35-22(17)14-30(3)13-19-6-8-20(9-7-19)24(25,26)27/h6-9,11,17-18,22,33H,4-5,10,12-16H2,1-3H3/t17-,18+,22+/m1/s1	DMKVVNQLOZTLAB-FGSXEWAUSA-N	C24H34F3N5O3	497.555	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO		chebi:24995		lincs	LSM-15097;	;formula	C24H34F3N5O3
chebi:104701				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		UJYZNBPSVBHVBP-CQAGSAPUSA-N	InChI=1S/C28H45N5O6S/c1-20-15-33(21(2)18-34)28(35)24-14-23(30(4)5)11-12-25(24)39-22(3)10-8-9-13-38-26(20)16-32(7)40(36,37)27-17-31(6)19-29-27/h11-12,14,17,19-22,26,34H,8-10,13,15-16,18H2,1-7H3/t20-,21-,22+,26+/m1/s1	579.754	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C	C28H45N5O6S		chebi:24995		lincs	LSM-16064;	;formula	C28H45N5O6S
chebi:104179				N-(3-methylbutyl)-1-[(5-methyl-2-furanyl)methyl]-4-piperidinecarboxamide		InChI=1S/C17H28N2O2/c1-13(2)6-9-18-17(20)15-7-10-19(11-8-15)12-16-5-4-14(3)21-16/h4-5,13,15H,6-12H2,1-3H3,(H,18,20)	C17H28N2O2	292.417	HFPIDFFBVYFKEL-UHFFFAOYSA-N	CC1=CC=C(O1)CN2CCC(CC2)C(=O)NCCC(C)C		chebi:48592		lincs	LSM-15543;	;formula	C17H28N2O2
chebi:17381		chebi:26212	chebi:14867	chebi:8335	chebi:44832		porphobilinogen		Porphobilinogen	QSHWIQZFGQKFMA-UHFFFAOYSA-N	NCc1[nH]cc(CCC(O)=O)c1CC(O)=O	226.22924	3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid	C10H14N2O4	InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)		chebi:35692		wikipedia	Porphobilinogen;	;pdbechem	PBG;	;kegg	C00931;	;formula	C10H14N2O4;	;beilstein	220051;	;metacyc	PORPHOBILINOGEN;	;knapsack	C00007339;	;pmid	21627493	22974111	21383008	22279024	22770225	22740490;	;cas	487-90-1;	;hmdb	HMDB00245;	;drugbank	DB02272;	;reaxys	220051
chebi:94328				2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-1-benzopyran-3-carboxylic acid ethyl ester		SXJDCULZDFWMJC-UHFFFAOYSA-N	CCOC(=O)C1=C(OC2=C(C1C(C#N)C(=O)OCC)C=C(C=C2)Br)N	C17H17BrN2O5	409.231	InChI=1S/C17H17BrN2O5/c1-3-23-16(21)11(8-19)13-10-7-9(18)5-6-12(10)25-15(20)14(13)17(22)24-4-2/h5-7,11,13H,3-4,20H2,1-2H3				lincs	LSM-4973;	;formula	C17H17BrN2O5
chebi:95146				LSM-6418		GRTOGORTSDXSFK-WADGIJBFSA-N	C[C@H]1[C@@H]2CN3CCC4=C(C3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45	InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19?/m0/s1	C21H24N2O3	352.428				lincs	LSM-6418;	;formula	C21H24N2O3
chebi:31245				Auraviketone		COC(=O)C1c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c2C(=O)C[C@@]1(C)O	C21H16O8	InChI=1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/t16?,21-/m1/s1	NIJCZTKHKOATFT-CAWMZFRYSA-N	396.348	Auraviketone		chebi:25830		kegg	C12417;	;formula	C21H16O8
chebi:125903				(6S,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		487.591	InChI=1S/C29H33N3O4/c1-36-24-11-5-10-23(16-24)30-29(35)31-17-25-28(26(19-33)32(25)27(34)18-31)22-14-12-21(13-15-22)9-4-8-20-6-2-3-7-20/h5,10-16,20,25-26,28,33H,2-3,6-8,17-19H2,1H3,(H,30,35)/t25-,26-,28+/m1/s1	COC1=CC=CC(=C1)NC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5	C29H33N3O4	GTCWMVFGOIOCEG-GTNKKZTPSA-N				lincs	LSM-37470;	;formula	C29H33N3O4
chebi:66668				6-hydroxymanzamine A		(4aR,7S,7aR,13Z,14aR,15aR,18Z)-5-(6-hydroxy-9H-beta-carbolin-1-yl)-4,4a,9,10,11,12,14a,15-octahydro-3H-7,2-oct[3]enoazocino[1',2':1,5]pyrrolo[2,3-i]isoquinolin-7(1H,7aH)-ol	InChI=1S/C36H44N4O2/c41-26-12-13-31-28(21-26)27-14-17-37-32(33(27)38-31)29-23-36(42)16-8-4-1-2-5-9-18-39-20-15-30(29)35(24-39)22-25-11-7-3-6-10-19-40(25)34(35)36/h1,4,7,11-14,17,21,23,25,30,34,38,41-42H,2-3,5-6,8-10,15-16,18-20,22,24H2/b4-1-,11-7-/t25-,30-,34+,35-,36-/m0/s1	C36H44N4O2	CANRNZBVKKQKEQ-FFMUKQARSA-N	564.76020	[H][C@]12C[C@]34CN5CCCC\\C=C/CC[C@](O)(C=C(c6nccc7c8cc(O)ccc8[nH]c67)[C@]3([H])CC5)[C@]4([H])N1CCCC\\C=C/2				pmid	17708655	7714542;	;formula	C36H44N4O2;	;reaxys	7240529
chebi:108169				2-[(1,5-diphenyl-2-imidazolyl)thio]-N-(2-furanylmethyl)acetamide		389.472	C22H19N3O2S	C1=CC=C(C=C1)C2=CN=C(N2C3=CC=CC=C3)SCC(=O)NCC4=CC=CO4	FXKYZLLCTZOZEG-UHFFFAOYSA-N	InChI=1S/C22H19N3O2S/c26-21(23-14-19-12-7-13-27-19)16-28-22-24-15-20(17-8-3-1-4-9-17)25(22)18-10-5-2-6-11-18/h1-13,15H,14,16H2,(H,23,26)				lincs	LSM-19546;	;formula	C22H19N3O2S
chebi:71233				3-nitrotyramine		1-amino-2-(3-nitro-4-hydroxyphenyl)ethane	NCCc1ccc(O)c(c1)[N+]([O-])=O	4-hydroxy-3-nitrophenethylamine	InChI=1S/C8H10N2O3/c9-4-3-6-1-2-8(11)7(5-6)10(12)13/h1-2,5,11H,3-4,9H2	C8H10N2O3	182.17660	4-(2-aminoethyl)-2-nitrophenol	IUCYCHQMRZWPGT-UHFFFAOYSA-N		chebi:86421		reaxys	2837315;	;formula	C8H10N2O3;	;pmid	18658270
chebi:121875				N-[(3-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide		InChI=1S/C16H15FN2OS/c17-12-5-3-4-11(8-12)9-18-19-16(20)14-10-21-15-7-2-1-6-13(14)15/h3-5,8-10H,1-2,6-7H2,(H,19,20)	C1CCC2=C(C1)C(=CS2)C(=O)NN=CC3=CC(=CC=C3)F	C16H15FN2OS	302.368	FXGPZKOMGUCXQE-UHFFFAOYSA-N				lincs	LSM-33318;	;formula	C16H15FN2OS
chebi:79540				17beta-Hydroxy-5alpha-androst-2-ene-2-carboxaldehyde		QKKCZNAIRYQRKP-WDCLZLQXSA-N	InChI=1S/C20H30O2/c1-19-10-9-17-15(16(19)7-8-18(19)22)6-5-14-4-3-13(12-21)11-20(14,17)2/h3,12,14-18,22H,4-11H2,1-2H3/t14-,15+,16+,17+,18+,19+,20+/m1/s1	302.45100	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC=C(C[C@]34C)C=O)[C@@H]1CC[C@@H]2O	C20H30O2		chebi:131565		cas	601-16-1;	;kegg	C15017;	;formula	C20H30O2
chebi:128850				(2R)-2-[(4R,5R)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		CGOCMQHCURDBDJ-FHAGJXEFSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CN=CN=C4)[C@H](C)CO	500.656	C26H36N4O4S	InChI=1S/C26H36N4O4S/c1-19-14-30(20(2)17-31)35(32,33)26-10-9-23(22-7-5-4-6-8-22)11-24(26)34-25(19)16-29(3)15-21-12-27-18-28-13-21/h7,9-13,18-20,25,31H,4-6,8,14-17H2,1-3H3/t19-,20-,25+/m1/s1		chebi:35618		lincs	LSM-40402;	;formula	C26H36N4O4S
chebi:131417				DG(18:0/18:0)		DAG(18:0/18:0)	diacylglycerol(18:0/18:0)		chebi:86987		pmid	23475189
chebi:88805				DG(14:0/20:3(8Z,11Z,14Z)/0:0)		DAG(14:0/20:3w6)	DAG(34:3)	1-Myristoyl-2-homo-g-linolenoyl-sn-glycerol	Diacylglycerol(14:0/20:3n6)	Diacylglycerol(14:0/20:3w6)	Diacylglycerol(34:3)	Diacylglycerol	Diglyceride	InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,19-20,35,38H,3-10,12,14-15,18,21-34H2,1-2H3/b13-11-,17-16-,20-19-/t35-/m0/s1	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	DAG(14:0/20:3n6)	C37H66O5	Diacylglycerol(14:0/20:3)	1-Myristoyl-2-homo-gamma-linolenoyl-sn-glycerol	DAG(14:0/20:3)	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	DG(34:3)	590.918	MIOCZRAJMXIEKP-NYBWPXJJSA-N	DG(14:0/20:3n6)	DG(14:0/20:3w6)	DG(14:0/20:3)		chebi:23899		hmdb	HMDB07024;	;pmid	20671299;	;formula	C37H66O5
chebi:53217				citranaxanthin		456.70190	C33H44O	CC(=O)\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C	PRDJTOVRIHGKNU-ZWERVMMHSA-N	(E)-5,9,14,18-Tetramethyl-20-(2,6,6-trimethylcyclohexenyl)-3,5,7,9,11,13,15,17,19-icosanonaen-2-one	(3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohex-1-en-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one	InChI=1S/C33H44O/c1-26(16-11-18-28(3)21-23-31(6)34)14-9-10-15-27(2)17-12-19-29(4)22-24-32-30(5)20-13-25-33(32,7)8/h9-12,14-19,21-24H,13,20,25H2,1-8H3/b10-9+,16-11+,17-12+,23-21+,24-22+,26-14+,27-15+,28-18+,29-19+	E 161i		chebi:51689		beilstein	2019740;	;cas	3604-90-8;	;pmid	10917914;	;formula	C33H44O
chebi:77793				(R)-tetrindole(1+)		AUXCHYJDVJZEPG-GOSISDBHSA-O	C20H27N2	C1CCC(CC1)c1ccc2n3CC[NH2+][C@@H]4CCCc(c34)c2c1	(R)-(-)-tetrindole(1+)	295.44120	(3aR)-8-cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazol-3-ium	InChI=1S/C20H26N2/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18/h9-10,13-14,18,21H,1-8,11-12H2/p+1/t18-/m1/s1				formula	C20H27N2
chebi:74525				(21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	FLEXVBLUUFFABO-GEMDTXPYSA-N	(21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-coenzyme A	C57H98N7O17P3S	1278.41100	InChI=1S/C57H98N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h8-9,11-12,14-15,17-18,44-46,50-52,56,67-68H,4-7,10,13,16,19-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/b9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(21Z,24Z,27Z,30Z)-3-oxohexatriaconta-21,24,27,30-tetraenoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C36:4(omega-6)-CoA		chebi:61910	chebi:51006		formula	C57H98N7O17P3S
chebi:121035				2-[4-[2-(1-cyclohexenyl)ethylsulfamoyl]-2-methylphenoxy]acetic acid methyl ester		InChI=1S/C18H25NO5S/c1-14-12-16(8-9-17(14)24-13-18(20)23-2)25(21,22)19-11-10-15-6-4-3-5-7-15/h6,8-9,12,19H,3-5,7,10-11,13H2,1-2H3	CC1=C(C=CC(=C1)S(=O)(=O)NCCC2=CCCCC2)OCC(=O)OC	367.462	C18H25NO5S	GJWFAJZZPLUEFK-UHFFFAOYSA-N		chebi:25384		lincs	LSM-32478;	;formula	C18H25NO5S
chebi:103788				2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		C24H30N4O5	454.520	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CN=CC=C4	InChI=1S/C24H30N4O5/c1-28(2)13-23(31)27-16-5-6-20-18(8-16)19-9-17(32-21(14-29)24(19)33-20)10-22(30)26-12-15-4-3-7-25-11-15/h3-8,11,17,19,21,24,29H,9-10,12-14H2,1-2H3,(H,26,30)(H,27,31)/t17-,19+,21-,24-/m0/s1	DYFXALJZQJAGQY-PMSBSAKUSA-N		chebi:22475		lincs	LSM-15132;	;formula	C24H30N4O5
chebi:98555				(2S,3S,4R)-1-(benzenesulfonyl)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile		408.515	InChI=1S/C23H24N2O3S/c24-15-21-23(19-13-11-18(12-14-19)17-7-3-1-4-8-17)22(16-26)25(21)29(27,28)20-9-5-2-6-10-20/h2,5-7,9-14,21-23,26H,1,3-4,8,16H2/t21-,22+,23+/m1/s1	C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@@H]3C#N)S(=O)(=O)C4=CC=CC=C4)CO	C23H24N2O3S	POAXSVANNSAIAV-VJBWXMMDSA-N				lincs	LSM-9934;	;formula	C23H24N2O3S
chebi:30825				elaidate		InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9+	C18H33O2	trans-Delta(9)-octadecenoate	(9E)-octadecenoate	9-trans-octadecenoate	trans-9-octadecenoate	(9E)-octadec-9-enoate	ZQPPMHVWECSIRJ-MDZDMXLPSA-M	Delta(9)-trans-octadecenoate	281.45342	CCCCCCCC\\C=C\\CCCCCCCC([O-])=O		chebi:57560		beilstein	1913149;	;gmelin	344068;	;formula	C18H33O2;	;reaxys	1913149
chebi:38841				2-(perfluorooctyl)ethyl dimorpholinophosphinate		FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(N1CCOCC1)N1CCOCC1	C18H20F17N2O4P	Phosphinic acid, di-4-morpholinyl-,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl ester	F8H2DMP	3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl dimorpholin-4-ylphosphinate	InChI=1S/C18H20F17N2O4P/c19-11(20,1-6-41-42(38,36-2-7-39-8-3-36)37-4-9-40-10-5-37)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-10H2	682.30910	HAEOSTPXSODLJY-UHFFFAOYSA-N	(2-(F-Octyl)ethyl)dimorpholinophosphoramidate				cas	134051-90-4;	;beilstein	4835274;	;formula	C18H20F17N2O4P
chebi:70803				acacic acid		InChI=1S/C30H48O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)15-23(33)30(18,24(34)35)16-22(25)32/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19-,20+,21-,22-,23+,27-,28+,29+,30+/m0/s1	C30H48O5	[H][C@@]12CC(C)(C)[C@@H](O)C[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O	488.69910	CFKXWTNHIJAFNL-OOURDANISA-N	(3beta,16alpha,21beta)-3,16,21-trihydroxyolean-12-en-28-oic acid		chebi:35868		cas	1962-14-7;	;pmid	5083247;	;formula	C30H48O5;	;reaxys	2229601
chebi:91146				N-[(15Z)-tetracosenoyl]sphinganine-1-phosphocholine		C47H95N2O6P	N-(15Z-tetracosenoyl)-sphinganine-1-phosphocholine	815.243	N-[(15Z)-tetracosenoyl]dihydrosphingomyelin	C24:1DH Sphingomyelin	InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h20-21,45-46,50H,6-19,22-44H2,1-5H3,(H-,48,51,52,53)/b21-20-/t45-,46+/m0/s1	(2S,3R)-3-hydroxy-2-{[(15Z)-tetracos-15-enoyl]amino}octadecyl 2-(trimethylazaniumyl)ethyl phosphate	Sphingomyelin (d18:0/24:1(15Z))	SM(d18:0/24:1)	C(CCCCCCCCCC)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]	XZBDYCJQWJNNJB-CFLZVKAOSA-N	SM(d18:0/24:1(15Z))		chebi:67090	chebi:72533		hmdb	HMDB12095;	;reaxys	18614872;	;formula	C47H95N2O6P;	;lipid_maps_instance	LMSP03010023
chebi:112688				2-amino-9-pentyl-3H-purine-6-thione		237.326	GKBUGVWFLBNNPA-UHFFFAOYSA-N	InChI=1S/C10H15N5S/c1-2-3-4-5-15-6-12-7-8(15)13-10(11)14-9(7)16/h6H,2-5H2,1H3,(H3,11,13,14,16)	C10H15N5S	CCCCCN1C=NC2=C1NC(=NC2=S)N				lincs	LSM-24098;	;formula	C10H15N5S
chebi:69459				myricetin-3-O-arabinofuranoside		5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl D-arabinofuranoside	450.34970	OC[C@H]1OC(Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O	C20H18O12	OXJKSVCEIOYZQL-NNEMTEQFSA-N	InChI=1S/C20H18O12/c21-5-12-15(27)17(29)20(31-12)32-19-16(28)13-8(23)3-7(22)4-11(13)30-18(19)6-1-9(24)14(26)10(25)2-6/h1-4,12,15,17,20-27,29H,5H2/t12-,15-,17+,20?/m1/s1				pmid	21875046;	;formula	C20H18O12;	;reaxys	6549328
chebi:77520				3-methyl-2-pentanol		C6H14O	ZXNBBWHRUSXUFZ-UHFFFAOYSA-N	InChI=1S/C6H14O/c1-4-5(2)6(3)7/h5-7H,4H2,1-3H3	102.17480	3-Methyl-4-pentanol	CCC(C)C(C)O	3-methylpentan-2-ol	2-hydroxy-3-methylpentane		chebi:35681		wikipedia	3-Methyl-2-pentanol;	;formula	C6H14O;	;cas	565-60-6;	;patent	US2007128139	EP1531781	WO2004006875;	;pmid	6277548	8535496	6277549	7216504	7470400;	;reaxys	1697047
chebi:17852		chebi:1147	chebi:24609		homocitric acid		Homocitric acid	XKJVEVRQMLKSMO-UHFFFAOYSA-N	OC(=O)CCC(O)(CC(O)=O)C(O)=O	C7H10O7	InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)	3-Hydroxy-3-carboxyadipic acid	2-hydroxybutane-1,2,4-tricarboxylic acid	206.15010		chebi:27093		cas	3562-74-1;	;kegg	C01251;	;formula	C7H10O7
chebi:103341				1-[[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		577.757	HPPNONYMLIWSNI-DVAKJLRASA-N	C30H51N5O6	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	InChI=1S/C30H51N5O6/c1-19(2)31-29(38)33-24-12-13-26-25(15-24)28(37)35(22(6)18-36)16-21(5)27(17-34(8)30(39)32-20(3)4)40-14-10-9-11-23(7)41-26/h12-13,15,19-23,27,36H,9-11,14,16-18H2,1-8H3,(H,32,39)(H2,31,33,38)/t21-,22-,23-,27-/m1/s1		chebi:24995		lincs	LSM-14685;	;formula	C30H51N5O6
chebi:130992				3-cyclohexyl-1-[[(2R,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C25H40N4O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	AMJJCKBOWHOXQT-PNCHPQGNSA-N	460.610	InChI=1S/C25H40N4O4/c1-17-14-29(18(2)16-30)24(31)21-13-20(27(3)4)11-12-22(21)33-23(17)15-28(5)25(32)26-19-9-7-6-8-10-19/h11-13,17-19,23,30H,6-10,14-16H2,1-5H3,(H,26,32)/t17-,18-,23+/m1/s1		chebi:23665		lincs	LSM-42540;	;formula	C25H40N4O4
chebi:70508				16R,19E-isositsirikine		354.44270	Corynan-16-carboxylic acid, 19,20-didehydro-17-hydroxy-, methyl ester,(16R,19E)-	[H][C@@]1(C[C@]2([H])N(CCc3c2[nH]c2ccccc32)C\\C1=C\\C)[C@H](CO)C(=O)OC	C21H26N2O3	InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3-/t16-,17-,19-/m0/s1	RGXKJLTVROJBKZ-LZNZQLKFSA-N				chemspider	4941438;	;pmid	21043460;	;formula	C21H26N2O3
chebi:92405				1-(3,4-dihydroxyphenyl)-2-(4-methyl-1-pyrazolyl)ethanone		CC1=CN(N=C1)CC(=O)C2=CC(=C(C=C2)O)O	232.236	InChI=1S/C12H12N2O3/c1-8-5-13-14(6-8)7-12(17)9-2-3-10(15)11(16)4-9/h2-6,15-16H,7H2,1H3	C12H12N2O3	QPQYGSJBZGMXHI-UHFFFAOYSA-N		chebi:76224		lincs	LSM-2503;	;formula	C12H12N2O3
chebi:45411		chebi:45408	chebi:40180		(S)-4-\{4-[3-(3-carbamimidoylphenyl)-2-(2,4,6-triisopropylbenzenesulfonamido)propanoyl]piperazin-1-ylcarbonyl\}piperidine-1-carboximidamide		KSEVHDWJTMMENT-HKBQPEDESA-N	C36H54N8O4S	4-({4-[(2S)-3-(3-carbamimidoylphenyl)-2-({[2,4,6-tris(1-methylethyl)phenyl]sulfonyl}amino)propanoyl]piperazin-1-yl}carbonyl)piperidine-1-carboximidamide	[H]\\N=C(/N([H])[H])N1C([H])([H])C([H])([H])C([H])(C(=O)N2C([H])([H])C([H])([H])N(C(=O)[C@@]([H])(N([H])S(=O)(=O)c3c(c([H])c(c([H])c3C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])c3c([H])c([H])c([H])c(c3[H])C(\\N([H])[H])=N\\[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H]	InChI=1S/C36H54N8O4S/c1-22(2)28-20-29(23(3)4)32(30(21-28)24(5)6)49(47,48)41-31(19-25-8-7-9-27(18-25)33(37)38)35(46)43-16-14-42(15-17-43)34(45)26-10-12-44(13-11-26)36(39)40/h7-9,18,20-24,26,31,41H,10-17,19H2,1-6H3,(H3,37,38)(H3,39,40)/t31-/m0/s1	694.93148	(S)-4-(4-(3-(3-CARBAMIMIDOYLPHENYL)-2-(2,4,6-TRIISOPROPYLPHENYLSULFONAMIDO)PROPANOYL)PIPERAZINE-1-CARBONYL)PIPERIDINE-1-CARBOXIMIDAMIDE		chebi:35358		pdbechem	Q72	672;	;formula	694.93148	C36H54N8O4S
chebi:114367				3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide		CC1=NC(=CC=C1)NC(=O)C2C(N(C(=O)C3=CC(=C(C=C23)OC)OC)C)C4=CC(=C(C=C4)OC)OC	C27H29N3O6	491.537	AMDHZXXQDIWVNQ-UHFFFAOYSA-N	InChI=1S/C27H29N3O6/c1-15-8-7-9-23(28-15)29-26(31)24-17-13-21(35-5)22(36-6)14-18(17)27(32)30(2)25(24)16-10-11-19(33-3)20(12-16)34-4/h7-14,24-25H,1-6H3,(H,28,29,31)				lincs	LSM-25827;	;formula	C27H29N3O6
chebi:50303				terpentedienyl diphosphate		(2E)-3-methyl-5-[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate	C20H36O7P2	LKJRXYMJDDAXEN-LENLPTBCSA-N	InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18+,19-,20-/m1/s1	450.44316	[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O		chebi:36772		formula	C20H36O7P2
chebi:95262				3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide		ANRUJJLGVODXIK-UHFFFAOYSA-N	InChI=1S/C8H14N4O/c9-3-1-8(13)11-4-2-7-5-10-6-12-7/h5-6H,1-4,9H2,(H,10,12)(H,11,13)	C1=C(NC=N1)CCNC(=O)CCN	C8H14N4O	182.223				lincs	LSM-6593;	;formula	C8H14N4O
chebi:31618				fludiazepam		Erispan	7-chloro-5-(2-fluorophenyl)-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one	fludiazepam	CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc12	InChI=1S/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3	302.73046	7-chloro-5-(o-Fluorophenyl)-1,3-dihydro-1-methyl-2H-1,4-benzodiazepin-2-one	ROYOYTLGDLIGBX-UHFFFAOYSA-N	C16H12ClFN2O				beilstein	686115;	;kegg	D01354;	;formula	C16H12ClFN2O;	;drugbank	DB01567;	;cas	3900-31-0;	;patent	DE1136709	US3051701
chebi:57370				biotinyl-CoA(4-)		InChI=1S/C31H50N9O18P3S2/c1-31(2,25(44)28(45)34-8-7-19(41)33-9-10-62-20(42)6-4-3-5-18-21-16(12-63-18)38-30(46)39-21)13-55-61(52,53)58-60(50,51)54-11-17-24(57-59(47,48)49)23(43)29(56-17)40-15-37-22-26(32)35-14-36-27(22)40/h14-18,21,23-25,29,43-44H,3-13H2,1-2H3,(H,33,41)(H,34,45)(H,50,51)(H,52,53)(H2,32,35,36)(H2,38,39,46)(H2,47,48,49)/p-4/t16-,17-,18-,21-,23-,24-,25+,29-/m1/s1	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12	C31H46N9O18P3S2	989.79800	WNMONPKUDXWVKE-OLABLILRSA-J	3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-({5-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)		chebi:58342		formula	C31H46N9O18P3S2
chebi:89356				PC(18:4(6Z,9Z,12Z,15Z)/P-18:1(9Z))		trimethyl[2-({2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato}oxy)ethyl]azanium	GPCho(18:4n3/18:1n9)	Phosphatidylcholine(36:5)	Phosphatidylcholine(18:4/18:1)	1-Stearidonoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphocholine	PC(18:4/18:1)	Phosphatidylcholine(18:4n3/18:1n9)	PC(36:5)	GPCho(36:5)	Lecithin	PC aa C36:5	InChI=1S/C44H78NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-23,27,29,36,39,43H,6-8,10,12-14,16,18-19,24-26,28,30-35,37-38,40-42H2,1-5H3/b11-9-,17-15-,22-20-,23-21-,29-27-,39-36-	PC(18:4w3/18:1w9)	Phosphatidylcholine(18:4w3/18:1w9)	GPCho(18:4w3/18:1w9)	C44H78NO7P	764.068	KRKGEBPORBUETM-JJJJCJMPSA-N	C(C(COC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)O/C=C\\CCCCCC/C=C\\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	GPCho(18:4/18:1)	PC(18:4n3/18:1n9)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08261;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H78NO7P
chebi:16895		chebi:2101	chebi:57941	chebi:12148	chebi:22007		S-methyl-5-thio-D-ribose		CSC[C@@H](O)[C@@H](O)[C@@H](O)C=O	InChI=1S/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h2,4-6,8-10H,3H2,1H3/t4-,5+,6-/m0/s1	180.22200	C6H12O4S	ACWASDPGAVYCNI-JKUQZMGJSA-N	S-Methyl-5-thio-D-ribose	S(5)-methyl-5-thio-D-ribose	5-Methylthioribose	5-Deoxy-5-(methylthio)ribose	5-Methylthio-D-ribose	S-methyl-5-thio-D-ribose	5-S-methyl-5-thio-D-ribose				hmdb	HMDB01087;	;formula	C6H12O4S;	;cas	23656-67-9;	;metacyc	CPD-560;	;reaxys	1723722;	;pmid	22770225
chebi:112329				N-[(2-chlorophenyl)-(2-hydroxy-1-naphthalenyl)methyl]butanamide		ZNZNMOOJUMIKCL-UHFFFAOYSA-N	C21H20ClNO2	353.843	CCCC(=O)NC(C1=CC=CC=C1Cl)C2=C(C=CC3=CC=CC=C32)O	InChI=1S/C21H20ClNO2/c1-2-7-19(25)23-21(16-10-5-6-11-17(16)22)20-15-9-4-3-8-14(15)12-13-18(20)24/h3-6,8-13,21,24H,2,7H2,1H3,(H,23,25)				lincs	LSM-23741;	;formula	C21H20ClNO2
chebi:89216				DG(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)		DG(18:1w9/22:5w6)	1-Oleoyl-2-osbondoyl-sn-glycerol	(2S)-1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate	DAG(18:1n9/22:5n6)	Diacylglycerol(18:1/22:5)	Diacylglycerol(18:1n9/22:5n6)	Diacylglycerol(40:6)	Diacylglycerol	Diglyceride	DG(18:1/22:5)	DG(40:6)	Diacylglycerol(18:1w9/22:5w6)	DAG(18:1/22:5)	DAG(18:1w9/22:5w6)	O(C[C@](CO)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])C(CCCCCCC/C=C\\CCCCCCCC)=O	ZSUNRJOJJXRACA-PYQPTFFQSA-N	669.030	DAG(40:6)	1-Oleoyl-2-docosapentaenoyl-sn-glycerol	InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,26,28,32,34,41,44H,3-10,12,14-16,20,24-25,27,29-31,33,35-40H2,1-2H3/b13-11-,19-17-,22-21-,23-18-,28-26-,34-32-/t41-/m0/s1	C43H72O5	DG(18:1n9/22:5n6)		chebi:18035		hmdb	HMDB07235;	;pmid	20671299;	;formula	C43H72O5
chebi:32827				D-threoninate		D-threoninate	InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p-1/t2-,3+/m0/s1	C[C@H](O)[C@@H](N)C([O-])=O	C4H8NO3	118.11126	D-threonine anion	AYFVYJQAPQTCCC-STHAYSLISA-M	(2R,3S)-2-amino-3-hydroxybutanoate		chebi:32832		gmelin	1006174;	;formula	C4H8NO3
chebi:127970				LSM-39526		XNACUZIZQDXWGE-WXFUMESZSA-N	C25H30FN3O2	CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F	423.524	InChI=1S/C25H30FN3O2/c1-2-5-18-6-8-19(9-7-18)24-22-16-28(14-3-4-15-29(22)23(24)17-30)25(31)27-21-12-10-20(26)11-13-21/h2,5-13,22-24,30H,3-4,14-17H2,1H3,(H,27,31)/t22-,23-,24-/m1/s1				lincs	LSM-39526;	;formula	C25H30FN3O2
chebi:91672				(3S)-3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethyl-1-piperidinyl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-propanone		441.518	YEKVAIMYYCZDLI-RJYAGPCLSA-N	CC1CC(CN(C1)C(=O)C[C@@H](C2=CC3=C(C=C2)OCO3)C4=C(C=C(C=C4OC)OC)O)C	InChI=1S/C25H31NO6/c1-15-7-16(2)13-26(12-15)24(28)11-19(17-5-6-21-22(8-17)32-14-31-21)25-20(27)9-18(29-3)10-23(25)30-4/h5-6,8-10,15-16,19,27H,7,11-14H2,1-4H3/t15?,16?,19-/m0/s1	C25H31NO6		chebi:51683		lincs	LSM-1511;	;formula	C25H31NO6
chebi:50900				dexonorgestrel		312.44582	WWYNJERNGUHSAO-XHCJJCCMSA-N	(+)-Norgestrel	[H][C@@]12CCC(=O)C=C1CC[C@@]1([H])[C@@]2([H])CC[C@]2(CC)[C@]1([H])CC[C@]2(O)C#C	L-Norgestrel	InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m1/s1	C21H28O2	(8alpha,9beta,10alpha,13alpha,14beta)-17alpha-ethynyl-17beta-hydroxy-18a-homoestr-4-en-3-one		chebi:73477		cas	797-64-8;	;formula	C21H28O2
chebi:101446				N-[(2R,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide		UWMJOJNRDSZDAZ-BANSWPFGSA-N	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6	C34H36F2N4O5	618.672	InChI=1S/C34H36F2N4O5/c1-39-29-11-9-25(17-32(41)37-24-13-14-40(19-24)18-21-5-3-2-4-6-21)45-31(29)20-44-30-12-8-23(16-26(30)34(39)43)38-33(42)22-7-10-27(35)28(36)15-22/h2-8,10,12,15-16,24-25,29,31H,9,11,13-14,17-20H2,1H3,(H,37,41)(H,38,42)/t24-,25+,29+,31-/m0/s1				lincs	LSM-12809;	;formula	C34H36F2N4O5
chebi:69877				ajugamarin G1		(1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-5-[(2S)-2-{[(2S)-2-methylbutanoyl]oxy}-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2E)-2-methylbut-2-enoate	CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]21CO1)OC(=O)C(\\C)=C\\C)C1=CC(=O)OC1	C34H48O11	632.73830	InChI=1S/C34H48O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h9,14,20-21,25-27,29H,10-13,15-18H2,1-8H3/b19-9+/t20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1	JTNPKPFJZRMAJE-FKSBINAYSA-N		chebi:47622	chebi:133131	chebi:50523	chebi:49193		cas	122587-83-1;	;pmid	21682262;	;formula	C34H48O11;	;reaxys	6035938
chebi:30142				lithium tetrahydroaluminate		lithium aluminohydride	lithium tetrahydridoaluminate	OCZDCIYGECBNKL-UHFFFAOYSA-N	lithium aluminum hydride	lithium tetrahydroaluminate	lithium tetrahydroaluminate(1-)	AlH4Li	InChI=1S/Al.Li.4H/q-1;+1;;;;	Li[AlH4]	[Li+].[H][Al-]([H])([H])[H]	37.95430				cas	16853-85-3;	;gmelin	13167;	;formula	AlH4Li
chebi:85814				sphingomyelin 33:2		C9H19N2O6PR2	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]		chebi:64583		formula	C9H19N2O6PR2
chebi:130077				N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h13-18,20,25-28,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27+,33+/m1/s1	PRNQDRDIWPOXBY-XJVVAVADSA-N	608.813	C35H52N4O5	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4CCCCC4		chebi:24995		lincs	LSM-41627;	;formula	C35H52N4O5
chebi:133433				20-oxoleukotriene E4 (1-)		C23H34NO6S	InChI=1S/C23H35NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,17,19-21,26H,1,6,8,10,12-14,16,18,24H2,(H,27,28)(H,29,30)/p-1/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1	452.586	C(/C=C\\CCCCC=O)/C=C\\C=C\\C=C\\[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)[O-]	DXFWBOQUFGDWDP-CMJQBAFXSA-M				formula	C23H34NO6S
chebi:87761				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp		C31H52N2O24	Neu5Aca2-3Galb1-4GlcNAcb1-2Mana	BJOHFALIQGGDQK-BSEFTXDESA-N	Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-2Manalpha	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranose	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man	836.745	[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O)NC(C)=O)O	InChI=1S/C31H52N2O24/c1-8(38)32-15-10(40)3-31(30(49)50,56-24(15)17(42)11(41)4-34)57-25-19(44)13(6-36)52-29(22(25)47)54-23-14(7-37)53-28(16(20(23)45)33-9(2)39)55-26-21(46)18(43)12(5-35)51-27(26)48/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/t10-,11+,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25-,26-,27-,28-,29-,31-/m0/s1				pmid	25568069;	;formula	C31H52N2O24
chebi:35742				tetracarboxylic acid		C4H4O8R	tetracarboxylic acids		chebi:33575		formula	C4H4O8R
chebi:95193				1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-5-(trifluoromethyl)pyrimidine-2,4-dione		C10H11F3N2O5	296.200	VSQQQLOSPVPRAZ-GFCOJPQKSA-N	C1[C@@H]([C@H](OC1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)O	InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7?/m0/s1		chebi:19255		lincs	LSM-6478;	;formula	C10H11F3N2O5
chebi:76539				[beta-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)]n (1-)		965.97532	C39H65N8O20	[beta-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)]n				formula	C39H65N8O20
chebi:78100				trioxilin A3(1-)		(5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate	CCCCC\\C=C/C[C@H](O)[C@H](O)\\C=C\\C(O)C\\C=C/CCCC([O-])=O	WPLPEZUSILBTGP-CIQDQOFUSA-M	(8,11R,12S)-trihydroxy-(5Z,9E,14Z)-icosatrienoate(1-)	353.47360	(8,11R,12S)-trihydroxy-(5Z,9E,14Z)-eicosatrienoate	InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1	trioxilin A3 anion	C20H33O5		chebi:78415		formula	C20H33O5
chebi:122421				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[4-oxanyl(oxo)methyl]amino]ethyl]-3-oxanyl]-4-pyridinecarboxamide		391.462	InChI=1S/C20H29N3O5/c24-13-18-17(23-20(26)14-3-8-21-9-4-14)2-1-16(28-18)5-10-22-19(25)15-6-11-27-12-7-15/h3-4,8-9,15-18,24H,1-2,5-7,10-13H2,(H,22,25)(H,23,26)/t16-,17+,18-/m1/s1	C1C[C@@H]([C@H](O[C@H]1CCNC(=O)C2CCOCC2)CO)NC(=O)C3=CC=NC=C3	C20H29N3O5	ZAWCCEHPCRSVNF-FGTMMUONSA-N				lincs	LSM-33864;	;formula	C20H29N3O5
chebi:24757				hypochlorous acid		hypochlorige Saeure	[ClOH]	InChI=1S/ClHO/c1-2/h2H	chloranol	hypochlorous acid	HOCl	HClO	hypochloric acid	OCl	Chlor(I)-saeure	hydroxidochlorine	52.46004	ClHO	QWPPOHNGKGFGJK-UHFFFAOYSA-N				cas	7790-92-3;	;gmelin	688;	;pmid	11640916	15589368	12079432	12215218	7487057	8072005;	;formula	ClHO
chebi:118735				2-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]benzamide		425.457	C1C[C@@H]([C@H](O[C@H]1CCN2C=C(N=N2)C3=CN=CC=C3)CO)NC(=O)C4=CC=CC=C4F	C22H24FN5O3	InChI=1S/C22H24FN5O3/c23-18-6-2-1-5-17(18)22(30)25-19-8-7-16(31-21(19)14-29)9-11-28-13-20(26-27-28)15-4-3-10-24-12-15/h1-6,10,12-13,16,19,21,29H,7-9,11,14H2,(H,25,30)/t16-,19+,21-/m1/s1	USSZBVMKFITLQI-LKUPVBHCSA-N				lincs	LSM-30184;	;formula	C22H24FN5O3
chebi:75295				compound 48/80		compound 48-80	C32H43N3O3R2	517.70210				cas	4091-50-3	94724-12-6;	;reaxys	8388220	6080255	8187333;	;formula	C32H43N3O3R2;	;pmid	23468340	19886753	23272218	6085035
chebi:65441				artoindonesianin E1		KULOJVAPXYSRNQ-SOFGYWHQSA-N	434.48100	InChI=1S/C26H26O6/c1-13(2)6-8-16-20(30-5)12-22-23(24(16)28)25(29)18-11-19(14(3)4)31-21-10-15(27)7-9-17(21)26(18)32-22/h6-10,12-13,19,27-28H,3,11H2,1-2,4-5H3/b8-6+	3,9-dihydroxy-11-methoxy-10-[(1E)-3-methylbut-1-en-1-yl]-6-(prop-1-en-2-yl)-6,7-dihydro-8H-chromeno[3,2-d][1]benzoxepin-8-one	C26H26O6	COc1cc2oc3-c4ccc(O)cc4OC(Cc3c(=O)c2c(O)c1\\C=C\\C(C)C)C(C)=C		chebi:35618		pmid	19280147;	;formula	C26H26O6
chebi:74175				N-nonadecanoyl-15-methylhexadecasphinganine		567.96970	N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]nonadecanamide	C36H73NO3	N-nonadecanoyl-15-methylhexadecadihydrosphingosine	CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C	InChI=1S/C36H73NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-31-36(40)37-34(32-38)35(39)30-27-24-21-18-16-17-20-23-26-29-33(2)3/h33-35,38-39H,4-32H2,1-3H3,(H,37,40)/t34-,35+/m0/s1	ZJCULSBRCFCRHZ-OIDHKYIRSA-N		chebi:70845		formula	C36H73NO3
chebi:30111				tetrafluoroaluminate(1-)		[AlF4](-)	tetrafluoroalumanuide	102.97515	InChI=1S/Al.4FH/h;4*1H/q+3;;;;/p-4	F[Al-](F)(F)F	tetrafluoroaluminate(1-)	tetrafluoroaluminate anion	TETRAFLUOROALUMINATE ION	UYOMQIYKOOHAMK-UHFFFAOYSA-J	AlF4	tetrafluoridoaluminate(1-)	AlF4(-)				cas	21340-02-3;	;drugbank	DB04444;	;pdbechem	ALF;	;gmelin	1940;	;formula	AlF4
chebi:33026				[Eu(ep-atta)](-)		InChI=1S/C39H33N5O10.Eu/c45-34(46)19-43(20-35(47)48)17-24-7-5-13-30(40-24)32-15-23(39-28-11-3-1-9-26(28)38(53-54-39)27-10-2-4-12-29(27)39)16-33(42-32)31-14-6-8-25(41-31)18-44(21-36(49)50)22-37(51)52;/h1-16,38H,17-22H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52);/q;+3/p-4	VVXQADGLILEQMF-UHFFFAOYSA-J	C39H29EuN5O10	[2,2',2'',2'''-{[4'-(9,10-epidioxyanthracen-9(10H)-yl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetato-kappaO]europate(III)	EP-ATTA-Eu(3+)	[Eu+3].[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)C12OOC(c3ccccc13)c1ccccc21	879.63926	[2,2',2'',2'''-{[4'-(9,10-epidioxyanthracen-9(10H)-yl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetato-kappaO]europate(1-)				gmelin	2399337;	;formula	C39H29EuN5O10
chebi:110986				1-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C30H50N4O5	546.743	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CC3	NMRMJZSCUHLPQY-IZXSZHORSA-N	InChI=1S/C30H50N4O5/c1-20(2)31-30(37)32-25-12-13-27-26(15-25)29(36)34(22(4)19-35)16-21(3)28(18-33(6)17-24-10-11-24)38-14-8-7-9-23(5)39-27/h12-13,15,20-24,28,35H,7-11,14,16-19H2,1-6H3,(H2,31,32,37)/t21-,22-,23-,28+/m1/s1		chebi:24995		lincs	LSM-22430;	;formula	C30H50N4O5
chebi:94582				7,8-dichloro-4-oxo-1H-quinoline-3-carboxylic acid		C10H5Cl2NO3	InChI=1S/C10H5Cl2NO3/c11-6-2-1-4-8(7(6)12)13-3-5(9(4)14)10(15)16/h1-3H,(H,13,14)(H,15,16)	HVXHDYSWCHQWBD-UHFFFAOYSA-N	C1=CC(=C(C2=C1C(=O)C(=CN2)C(=O)O)Cl)Cl	258.058				lincs	LSM-5469;	;formula	C10H5Cl2NO3
chebi:107821				[3-amino-4-(methoxymethyl)-6-methyl-2-thieno[2,3-b]pyridinyl]-(4-phenyl-1-piperazinyl)methanone		ZEAZJNKPMRTFQD-UHFFFAOYSA-N	396.508	InChI=1S/C21H24N4O2S/c1-14-12-15(13-27-2)17-18(22)19(28-20(17)23-14)21(26)25-10-8-24(9-11-25)16-6-4-3-5-7-16/h3-7,12H,8-11,13,22H2,1-2H3	C21H24N4O2S	CC1=NC2=C(C(=C1)COC)C(=C(S2)C(=O)N3CCN(CC3)C4=CC=CC=C4)N				lincs	LSM-19198;	;formula	C21H24N4O2S
chebi:22689				bafilomycin A1		622.82960	XDHNQDDQEHDUTM-JQWOJBOSSA-N	C35H58O9	CO[C@H]1\\C=C\\C=C(C)\\C[C@H](C)[C@H](O)[C@H](C)\\C=C(C)\\C=C(OC)\\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@H](O1)C(C)C	(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-{(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-6-isopropyl-5-methyltetrahydro-2H-pyran-2-yl]-3-hydroxypentan-2-yl}-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyloxacyclohexadeca-3,5,11,13-tetraen-2-one	InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1		chebi:25105	chebi:59780		beilstein	4730700	4730699	3640011;	;cas	88899-55-2;	;pmid	19289106	26156798	19067440	20820851	17917797	25512644	23480984	22943412	24890793	22344969	10519916	23038011	8446034	26242265	24977403	11533151	7817803;	;formula	C35H58O9;	;reaxys	4730700
chebi:84719				beta-D-glucosyl-N-octadecanoylsphingosine		beta-D-glucosyl-N-stearoylsphingosine	C18 GlcCer	C42H81NO8	InChI=1S/C42H81NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/b31-29+/t35-,36+,37+,39+,40-,41+,42+/m0/s1	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	GlcCer(d18:1/18:0)	N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadecanamide	N-(octadecanoyl)-1-beta-glucosyl-sphing-4-enine	728.09440	YMYQEDCYNANIPI-DYJXBSQNSA-N		chebi:22801		formula	C42H81NO8;	;lipid_maps_instance	LMSP0501AA05
chebi:61987				2-methylisoborneol		2-methylisoborneol	168.27590	(1R-exo)-1,2,7,7-tetramethylbicyclo(2.2.1)heptan-2-ol	C11H20O	CC1(C)[C@@H]2CC[C@@]1(C)[C@](C)(O)C2	InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8-,10-,11-/m1/s1	(1R,2R,4R)-1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol	exo-1,2,7,7-tetramethylbicyclo(2.2.1)heptan-2-ol	MIB	LFYXNXGVLGKVCJ-FBIMIBRVSA-N				cas	2371-42-8;	;pmid	21174459	16084557	10441633	18492804	17304845	20050547	21339960	20473805	16347753	17899580	18563898;	;formula	C11H20O;	;reaxys	2552192
chebi:65443				AS-186a		penicillide	UOWGLBYIKHMCIS-HNNXBMFYSA-N	COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)[C@@H](O)CC(C)C	11-hydroxy-3-[(1S)-1-hydroxy-3-methylbutyl]-4-methoxy-9-methyl-5H,7H-dibenzo[b,g][1,5]dioxocin-5-one	C21H24O6	InChI=1S/C21H24O6/c1-11(2)7-15(22)14-5-6-17-18(20(14)25-4)21(24)26-10-13-8-12(3)9-16(23)19(13)27-17/h5-6,8-9,11,15,22-23H,7,10H2,1-4H3/t15-/m0/s1	372.41170	vermixocin A		chebi:35618	chebi:25000	chebi:35681		reaxys	4767683;	;formula	C21H24O6;	;pmid	8119857
chebi:72018				N-(2-hydroxytetradecanoyl)icosaphytosphingosine		InChI=1S/C34H69NO5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-31(37)33(39)30(29-36)35-34(40)32(38)28-26-24-22-19-14-12-10-8-6-4-2/h30-33,36-39H,3-29H2,1-2H3,(H,35,40)/t30-,31+,32?,33-/m0/s1	N-(2-hydroxytetradecanoyl)-4-hydroxyeicosasphinganine	PHC-C 20:0/14:0	CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCC	C34H69NO5	N-(2-hydroxytetradecanoyl)-4-hydroxyicosasphinganine	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]tetradecanamide	Cer(t20:0/14:0(2OH))	N-(2-hydroxytetradecanoyl)eicosaphytosphingosine	571.91540	N-(2-hydroxymyristoyl)-4-hydroxyeicosasphinganine	N-(2-hydroxymyristoyl)-C20-phytosphingosine	N-(2-hydroxytetradecanoyl)-C20-phytosphingosine	MGGHKLATMCZNCZ-KHDKDNTOSA-N		chebi:71985		formula	C34H69NO5
chebi:112521				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		OLIWWUKSUJJEPA-RNHFSVANSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)[C@@H](C)CO	InChI=1S/C26H36N6O3/c1-19-14-31(20(2)17-33)26(34)7-5-11-32-23(13-28-29-32)18-35-25(19)16-30(3)15-21-8-9-22-6-4-10-27-24(22)12-21/h4,6,8-10,12-13,19-20,25,33H,5,7,11,14-18H2,1-3H3/t19-,20+,25+/m1/s1	C26H36N6O3	480.603		chebi:24995		lincs	LSM-23931;	;formula	C26H36N6O3
chebi:65861				eriodictoyl-7-O-sophoroside		InChI=1S/C27H32O16/c28-7-17-20(34)22(36)24(38)26(41-17)43-25-23(37)21(35)18(8-29)42-27(25)39-10-4-13(32)19-14(33)6-15(40-16(19)5-10)9-1-2-11(30)12(31)3-9/h1-5,15,17-18,20-32,34-38H,6-8H2/t15-,17+,18+,20+,21+,22-,23-,24+,25+,26-,27+/m0/s1	eriodictyol 7-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside	5,3',4-trihydroxyflavanone-7-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1	C27H32O16	(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	HLQJCYNRIXWLJK-MHSNNWACSA-N	612.53340		chebi:48024	chebi:72730		pmid	16124783;	;formula	C27H32O16;	;reaxys	15769701
chebi:50851				hydrocortamate		11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl N,N-diethylglycinate	InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CN(CC)CC	hydrocortamate	17-Hydroxycorticosterone, 21-(diethylamino)acetate	FWFVLWGEFDIZMJ-FOMYWIRZSA-N	475.61758	hydrocortamatum	hidrocortamato	C27H41NO6		chebi:50852	chebi:47788		cas	76-47-1;	;beilstein	2316706;	;formula	C27H41NO6;	;drugbank	DB00769
chebi:118515				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[[1-oxo-3-(1-piperidinyl)propyl]amino]ethyl]-3-oxanyl]-4-oxanecarboxamide		C1CCN(CC1)CCC(=O)NCC[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3CCOCC3	C22H39N3O5	InChI=1S/C22H39N3O5/c26-16-20-19(24-22(28)17-8-14-29-15-9-17)5-4-18(30-20)6-10-23-21(27)7-13-25-11-2-1-3-12-25/h17-20,26H,1-16H2,(H,23,27)(H,24,28)/t18-,19-,20+/m0/s1	RBLWVJQIFCDULU-SLFFLAALSA-N	425.563				lincs	LSM-29964;	;formula	C22H39N3O5
chebi:63880				ethylammonium formate		CC[NH3+].[H]C([O-])=O	InChI=1S/C2H7N.CH2O2/c1-2-3;2-1-3/h2-3H2,1H3;1H,(H,2,3)	DYWODRJVMZCPDO-UHFFFAOYSA-N	C3H9NO2	91.10910	ethanaminium formate				formula	C3H9NO2
chebi:124002				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		553.734	ZGCRSIABJPRXFC-YDXRHMNESA-N	InChI=1S/C32H47N3O5/c1-23-20-35(24(2)22-36)32(38)28-19-27(33(4)5)15-16-29(28)40-25(3)12-10-11-17-39-30(23)21-34(6)31(37)18-26-13-8-7-9-14-26/h7-9,13-16,19,23-25,30,36H,10-12,17-18,20-22H2,1-6H3/t23-,24+,25-,30+/m0/s1	C32H47N3O5	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3		chebi:24995		lincs	LSM-35444;	;formula	C32H47N3O5
chebi:122385				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		C1C[C@@H]([C@H](O[C@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	C23H28N2O7S	476.545	PWRMKQUARCEQEU-XQBPLPMBSA-N	InChI=1S/C23H28N2O7S/c26-13-22-19(25-23(27)17-6-9-20-21(12-17)31-15-30-20)8-7-18(32-22)10-11-24-33(28,29)14-16-4-2-1-3-5-16/h1-6,9,12,18-19,22,24,26H,7-8,10-11,13-15H2,(H,25,27)/t18-,19+,22-/m1/s1				lincs	LSM-33828;	;formula	C23H28N2O7S
chebi:25234				1-methoxy-N-nitrosodiethylamine		N-ethyl-1-methoxy-N-nitrosoethanamine	C5H12N2O2	CCN(N=O)C(C)OC	132.16106	InChI=1S/C5H12N2O2/c1-4-7(6-8)5(2)9-3/h5H,4H2,1-3H3	DCUKVUVLSDGDEZ-UHFFFAOYSA-N		chebi:35803		cas	61738-03-2;	;beilstein	4368978;	;formula	C5H12N2O2
chebi:127729				(8R,9R,10S)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		WYTFSBUXHVGTCT-YIKNKFAXSA-N	C30H32N4O3	InChI=1S/C30H32N4O3/c1-37-28-10-3-2-9-25(28)32-30(36)33-15-4-5-16-34-26(19-33)29(27(34)20-35)23-13-11-22(12-14-23)24-8-6-7-21(17-24)18-31/h2-3,6-14,17,26-27,29,35H,4-5,15-16,19-20H2,1H3,(H,32,36)/t26-,27+,29+/m0/s1	496.601	COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N		chebi:18379		lincs	LSM-39286;	;formula	C30H32N4O3
chebi:82838				D-lyxopyranose		InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m1/s1	O[C@@H]1COC(O)[C@@H](O)[C@H]1O	D-lyxopyranose	150.12990	SRBFZHDQGSBBOR-AGQMPKSLSA-N	C5H10O5		chebi:62318		kegg	C00476;	;formula	C5H10O5
chebi:104739				1-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C	PSEUFYCSFOBFBF-NXRFZHLESA-N	C31H46N4O6	570.721	InChI=1S/C31H46N4O6/c1-21-18-35(22(2)20-36)30(37)27-17-25(33-31(38)32-24-10-13-26(39-6)14-11-24)12-15-28(27)41-23(3)9-7-8-16-40-29(21)19-34(4)5/h10-15,17,21-23,29,36H,7-9,16,18-20H2,1-6H3,(H2,32,33,38)/t21-,22+,23+,29+/m1/s1		chebi:24995		lincs	LSM-16102;	;formula	C31H46N4O6
chebi:58983				3-[(4-trimethylammoniophenyl)diazenyl]-AcTyrGlyGly		N-acetyl-3-{(E)-[4-(trimethylammonio)phenyl]diazenyl}-L-tyrosylglycylglycine	LSXOJNHPYUBBIS-FQEVSTJZSA-O	499.53950	CC(=O)N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccc(cc1)[N+](C)(C)C)C(=O)NCC(=O)NCC(O)=O	C24H31N6O6	InChI=1S/C24H30N6O6/c1-15(31)27-20(24(36)26-13-22(33)25-14-23(34)35)12-16-5-10-21(32)19(11-16)29-28-17-6-8-18(9-7-17)30(2,3)4/h5-11,20H,12-14H2,1-4H3,(H4-,25,26,27,28,31,32,33,34,35,36)/p+1/t20-/m0/s1	3-(p-trimethylaminophenylazo)-N-acetyl-L-tyrosylglycylglycine		chebi:47923		pmid	77841;	;formula	C24H31N6O6
chebi:96426				3-(2,4-dimethoxyphenyl)-1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		518.607	DZDKJIRUSJXCKT-PMAPCBKXSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)N=N2)[C@H](C)CO	InChI=1S/C25H38N6O6/c1-17-12-31(18(2)15-32)24(33)7-6-10-30-13-19(27-28-30)16-37-23(17)14-29(3)25(34)26-21-9-8-20(35-4)11-22(21)36-5/h8-9,11,13,17-18,23,32H,6-7,10,12,14-16H2,1-5H3,(H,26,34)/t17-,18-,23-/m1/s1	C25H38N6O6		chebi:24995		lincs	LSM-7805;	;formula	C25H38N6O6
chebi:103757				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	C36H48N4O5	616.791	NYAGJJIVOVZRJD-UYICUSKSSA-N	InChI=1S/C36H48N4O5/c1-26-22-40(27(2)25-41)36(43)32-21-31(38-35(42)20-29-11-6-5-7-12-29)13-14-33(32)45-28(3)10-8-9-19-44-34(26)24-39(4)23-30-15-17-37-18-16-30/h5-7,11-18,21,26-28,34,41H,8-10,19-20,22-25H2,1-4H3,(H,38,42)/t26-,27-,28+,34+/m1/s1		chebi:24995		lincs	LSM-15101;	;formula	C36H48N4O5
chebi:112488				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		OLIWWUKSUJJEPA-WZOHSFFVSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)[C@H](C)CO	C26H36N6O3	InChI=1S/C26H36N6O3/c1-19-14-31(20(2)17-33)26(34)7-5-11-32-23(13-28-29-32)18-35-25(19)16-30(3)15-21-8-9-22-6-4-10-27-24(22)12-21/h4,6,8-10,12-13,19-20,25,33H,5,7,11,14-18H2,1-3H3/t19-,20+,25+/m0/s1	480.603		chebi:24995		lincs	LSM-23900;	;formula	C26H36N6O3
chebi:6960				Moexipril		InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1	UWWDHYUMIORJTA-HSQYWUDLSA-N	Moexipril	C27H34N2O7	498.569	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(O)=O		chebi:16670		cas	103775-10-6;	;lincs	LSM-2751;	;kegg	C07704	D08225;	;formula	C27H34N2O7
chebi:129926				(2R,3R)-6-[cyclobutyl(oxo)methyl]-N-cyclopentyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-1-carboxamide		VCRQDCSREUOWOO-VQTJNVASSA-N	InChI=1S/C23H31N3O3/c27-13-19-20(16-7-2-1-3-8-16)23(14-25(15-23)21(28)17-9-6-10-17)26(19)22(29)24-18-11-4-5-12-18/h1-3,7-8,17-20,27H,4-6,9-15H2,(H,24,29)/t19-,20+/m0/s1	C23H31N3O3	397.511	C1CCC(C1)NC(=O)N2[C@H]([C@H](C23CN(C3)C(=O)C4CCC4)C5=CC=CC=C5)CO				lincs	LSM-41477;	;formula	C23H31N3O3
chebi:49233				5beta,10alpha-sibirene		ALUIZDJKPCNAGJ-CABCVRRESA-N	(4aS,8aR)-7-isopropyl-4a-methyl-1-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene	InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3/t14-,15+/m1/s1	[H][C@]12C=C(CC[C@]1(C)CCCC2=C)C(C)C	5beta,10alpha-eudesma-4(14),6-diene	(4aS,8aR)-4a-methyl-7-(propan-2-yl)-1-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene	C15H24	204.35106		chebi:49231		beilstein	5730636;	;formula	C15H24
chebi:72559				Ins-1-P-Cer(d20:0/26:0)(1-)		949.34860	InChI=1S/C52H104NO11P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(55)53-44(43-63-65(61,62)64-52-50(59)48(57)47(56)49(58)51(52)60)45(54)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h44-45,47-52,54,56-60H,3-43H2,1-2H3,(H,53,55)(H,61,62)/p-1/t44-,45+,47-,48-,49+,50+,51+,52-/m0/s1	HEMBZZZIBPHUNE-OSOATLSDSA-M	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC	inositol-P-ceramide-A (20:0/26:0)	IPC-A 20:0/26:0	(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	C52H103NO11P		chebi:75482	chebi:72460		formula	C52H103NO11P
chebi:34276				1-ethyl-2-methylbenzene		2-Ethyltoluene	o-Methylethylbenzene	1,2-methylethylbenzene	CCc1ccccc1C	1-Ethyl-2-methylbenzene	o-Ethyltoluene	ortho-Ethyltoluene	HYFLWBNQFMXCPA-UHFFFAOYSA-N	InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3	C9H12	1-Methyl-2-ethylbenzene	1-ethyl-2-methylbenzene	120.19158				beilstein	1851237;	;kegg	C14572;	;hmdb	HMDB59819;	;formula	C9H12;	;cas	611-14-3;	;reaxys	1851237;	;pmid	10192893	22204492	12744829
chebi:58752				(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA(4-)		SBYLHTNKEWSLBA-NOMRFMDASA-J	InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1	C48H76N7O19P3S	[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C	1180.13900	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}		chebi:131622		formula	C48H76N7O19P3S
chebi:29457				(5Z,7E,9E,14Z,17Z)-icosapentaenoic acid		(5Z,7E,9E,14Z,17Z)-Eicosapentaenoate	InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,12-11+,14-13+,16-15-	XGTCGDUVXWLURC-FZNBEQTOSA-N	302.45100	C20H30O2	CC\\C=C/C\\C=C/CCC\\C=C\\C=C\\C=C/CCCC(O)=O	(5Z,7E,9E,14Z,17Z)-icosa-5,7,9,14,17-pentaenoic acid	(5Z,7E,9E,14Z,17Z)-Eicosapentaenoic acid		chebi:36006		knapsack	C00000438;	;formula	C20H30O2
chebi:68764				cytoglobosin F		C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\\C=C\\C[C@H](C)\\C=C(C)\\[C@@H](O)C(=O)CCC2=O)[C@H](O)C1=C	(3S,3aR,4S,6S,6aR,7E,10S,11E,13R,17aR)-6,13-dihydroxy-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-5-methylene-2,3,3a,4,5,6,6a,9,10,13,15,16-dodecahydro-1H-cyclotrideca[d]isoindole-1,14,17-trione	VFYGRCPWSYWISD-BEDMREBISA-N	InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19,23,25,28-30,33,37-38H,4,8,12-13,15H2,1-3H3,(H,34,39)/b10-7+,18-14+/t17-,19+,23-,25-,28-,29+,30+,32+/m0/s1	530.65450	C32H38N2O5				chemspider	22369944;	;pmid	20225834;	;formula	C32H38N2O5;	;reaxys	20548376
chebi:111106				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3	545.755	C31H51N3O5	QUSLWNNTNFDPAB-HGPRPZRGSA-N	InChI=1S/C31H51N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h15-16,18,22-25,29,35H,7-14,17,19-21H2,1-6H3/t22-,23-,24-,29+/m0/s1		chebi:24995		lincs	LSM-22549;	;formula	C31H51N3O5
chebi:65089				Ins-1-P-Cer(d18:0/26:0)(1-)		N-(hexacosanoyl)-sphinganine-1-(1D-myo-inositol)	(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	InChI=1S/C50H100NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(53)51-42(43(52)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)41-61-63(59,60)62-50-48(57)46(55)45(54)47(56)49(50)58/h42-43,45-50,52,54-58H,3-41H2,1-2H3,(H,51,53)(H,59,60)/p-1/t42-,43+,45-,46-,47+,48+,49+,50-/m0/s1	921.29490	ORSGBBKDFSRJSQ-PCIXLOPBSA-M	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	C50H99NO11P		chebi:75481	chebi:64941		formula	C50H99NO11P
chebi:96193				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid (4-methylphenyl) ester		473.566	VOGIWUFDXLFNKS-WOIUINJBSA-N	C24H35N5O5	InChI=1S/C24H35N5O5/c1-17-7-9-21(10-8-17)34-24(32)27(4)14-22-18(2)12-29(19(3)15-30)23(31)6-5-11-28-13-20(16-33-22)25-26-28/h7-10,13,18-19,22,30H,5-6,11-12,14-16H2,1-4H3/t18-,19-,22-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-7572;	;formula	C24H35N5O5
chebi:128774				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		XYJNBNRQTGEDGH-IQLGONJTSA-N	C31H39N3O5S	565.726	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	InChI=1S/C31H39N3O5S/c1-22-18-34(23(2)21-35)31(36)17-27-16-28(32-40(4,37)38)14-15-29(27)39-30(22)20-33(3)19-24-10-12-26(13-11-24)25-8-6-5-7-9-25/h5-16,22-23,30,32,35H,17-21H2,1-4H3/t22-,23-,30-/m1/s1				lincs	LSM-40326;	;formula	C31H39N3O5S
chebi:128285				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		SFUGSXPFEQWGAS-XDAUYTPDSA-N	InChI=1S/C33H47N5O9S2/c1-23-18-38(24(2)21-39)33(40)29-17-26(35-48(41,42)32-20-36(4)22-34-32)10-15-30(29)47-25(3)9-7-8-16-46-31(23)19-37(5)49(43,44)28-13-11-27(45-6)12-14-28/h10-15,17,20,22-25,31,35,39H,7-9,16,18-19,21H2,1-6H3/t23-,24+,25-,31-/m1/s1	C33H47N5O9S2	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC	721.888		chebi:24995		lincs	LSM-39840;	;formula	C33H47N5O9S2
chebi:107413				2-[[5-(2-furanyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]thio]-N-(1H-indazol-6-yl)acetamide		CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC4=C(C=C3)C=NN4)C5=CC=CO5	InChI=1S/C22H18N6O2S/c1-14-4-8-17(9-5-14)28-21(19-3-2-10-30-19)26-27-22(28)31-13-20(29)24-16-7-6-15-12-23-25-18(15)11-16/h2-12H,13H2,1H3,(H,23,25)(H,24,29)	CKRFYDXCBMBJSF-UHFFFAOYSA-N	C22H18N6O2S	430.484				lincs	LSM-18767;	;formula	C22H18N6O2S
chebi:118105				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-2-methoxybenzenesulfonamide		441.544	C20H31N3O6S	BMWSYQFQMBOYKL-NUJGCVRESA-N	CN1CCN(CC1)C(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3OC	InChI=1S/C20H31N3O6S/c1-22-9-11-23(12-10-22)20(25)13-15-7-8-16(18(14-24)29-15)21-30(26,27)19-6-4-3-5-17(19)28-2/h3-6,15-16,18,21,24H,7-14H2,1-2H3/t15-,16-,18+/m1/s1				lincs	LSM-29554;	;formula	C20H31N3O6S
chebi:27682		chebi:1330	chebi:19832		3',5'-cyclic dGMP		C10H12N5O6P	3',5'-Cyclic dGMP	3',5'-cyclic dGMP		chebi:19834		kegg	C02507;	;formula	C10H12N5O6P
chebi:67401				3,3''-dihydroxy-6'-O-desmethylterphenyllin		3'-methoxy-1,1':4',1''-terphenyl-2',3,3'',4,4'',6'-hexol	C19H16O7	VKBPMLDNIWHWKC-UHFFFAOYSA-N	COc1c(O)c(c(O)cc1-c1ccc(O)c(O)c1)-c1ccc(O)c(O)c1	356.32610	InChI=1S/C19H16O7/c1-26-19-11(9-2-4-12(20)14(22)6-9)8-16(24)17(18(19)25)10-3-5-13(21)15(23)7-10/h2-8,20-25H,1H3		chebi:25235		pmid	21510637;	;formula	C19H16O7;	;reaxys	8082384
chebi:113185				3-(2-chlorophenyl)-N-[[[(5-methyl-1H-pyrazol-3-yl)-oxomethyl]hydrazo]-sulfanylidenemethyl]-2-propenamide		363.824	CC1=CC(=NN1)C(=O)NNC(=S)NC(=O)C=CC2=CC=CC=C2Cl	C15H14ClN5O2S	InChI=1S/C15H14ClN5O2S/c1-9-8-12(19-18-9)14(23)20-21-15(24)17-13(22)7-6-10-4-2-3-5-11(10)16/h2-8H,1H3,(H,18,19)(H,20,23)(H2,17,21,22,24)	JJWPYPQVFPQHBU-UHFFFAOYSA-N				lincs	LSM-24596;	;formula	C15H14ClN5O2S
chebi:105144				2-(1,3-benzothiazol-2-yl)-4-chloro-5-(3-chloroanilino)-3-pyridazinone		C1=CC=C2C(=C1)N=C(S2)N3C(=O)C(=C(C=N3)NC4=CC(=CC=C4)Cl)Cl	InChI=1S/C17H10Cl2N4OS/c18-10-4-3-5-11(8-10)21-13-9-20-23(16(24)15(13)19)17-22-12-6-1-2-7-14(12)25-17/h1-9,21H	389.260	C17H10Cl2N4OS	ZPAQVLXAJFIGMV-UHFFFAOYSA-N				lincs	LSM-16507;	;formula	C17H10Cl2N4OS
chebi:84401				1-palmitoyl-2-(11Z,14Z-eicosadienoyl)-sn-glycerol		1-hexadecanoyl-2-(11Z,14Z-eicosadienoyl)-sn-glycerol	DG(16:0/20:2(11Z,14Z)/0:0)[iso2]	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\\C=C/C\\C=C/CCCCC	C39H72O5	DG(16:0/20:2/0:0)	(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (11Z,14Z)-icosa-11,14-dienoate	620.98600	InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,37,40H,3-10,12,14-16,19-36H2,1-2H3/b13-11-,18-17-/t37-/m0/s1	MVAYIPZWUCBXOE-PKQDJGPXSA-N		chebi:17815		formula	C39H72O5;	;lipid_maps_instance	LMGL02010055
chebi:128578				LSM-40132		C24H31N3O2	InChI=1S/C24H31N3O2/c1-4-7-18-9-11-19(12-10-18)23-21(26-22(23)16-28)15-27(14-17(2)3)24(29)20-8-5-6-13-25-20/h4-13,17,21-23,26,28H,14-16H2,1-3H3/t21-,22-,23+/m1/s1	CC=CC1=CC=C(C=C1)[C@H]2[C@H](N[C@@H]2CO)CN(CC(C)C)C(=O)C3=CC=CC=N3	OBKJPIVUKOQMKX-ZLNRFVROSA-N	393.523				lincs	LSM-40132;	;formula	C24H31N3O2
chebi:59953				thebaine(1+)		C19H22NO3	FQXXSQDCDRQNQE-VMDGZTHMSA-O	thebaine	COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CC[NH+]3C)c45	InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/p+1/t13-,18+,19+/m1/s1	312.38290	3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan-17-ium				pmid	20228795;	;formula	C19H22NO3
chebi:119847				[5-[(4-methoxy-1-naphthalenyl)oxymethyl]-3-isoxazolyl]-(4-methoxy-1-piperidinyl)methanone		396.437	C22H24N2O5	COC1CCN(CC1)C(=O)C2=NOC(=C2)COC3=CC=C(C4=CC=CC=C43)OC	PDPJEZFKQLNMMN-UHFFFAOYSA-N	InChI=1S/C22H24N2O5/c1-26-15-9-11-24(12-10-15)22(25)19-13-16(29-23-19)14-28-21-8-7-20(27-2)17-5-3-4-6-18(17)21/h3-8,13,15H,9-12,14H2,1-2H3				lincs	LSM-31291;	;formula	C22H24N2O5
chebi:73068				3-hydroxypalmitoleoylcarnitine		InChI=1S/C23H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)17-23(28)29-21(18-22(26)27)19-24(2,3)4/h10-11,20-21,25H,5-9,12-19H2,1-4H3/b11-10-	CCCCCC\\C=C/CCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	(9Z)-3-hydroxyhexadec-9-enoylcarnitine	XIOFWXBRLXTMQD-KHPPLWFESA-N	413.59120	3-{[(9Z)-3-hydroxyhexadec-9-enoyl]oxy}-4-(trimethylammonio)butanoate	3-{[(9Z)-3-hydroxyhexadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoate	C23H43NO5		chebi:17387		pmid	23315938;	;formula	C23H43NO5
chebi:16489		chebi:19358	chebi:11444	chebi:916		lumazine		Pteridine-2,4-dione	C6H4N4O2	2,4(3H,8H)-Pteridinedione	164.12172	2,4-dihydroxypteridine	Oc1nc(O)c2nccnc2n1	Lumazine	InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)	pteridine-2,4-diol	UYEUUXMDVNYCAM-UHFFFAOYSA-N	1H,3H-pteridine-2,4-dione	2,4-Dihydroxypteridine		chebi:73186		pdbechem	LUZ;	;kegg	C03212;	;formula	C6H4N4O2;	;cas	487-21-8;	;reaxys	610331;	;pmid	12043000	23501728;	;metacyc	CPD-15309
chebi:123088				2-[(1S,3S,4aR,9aS)-6-[(2-cyclopropyl-1-oxoethyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		WISUKBIGDPLILZ-YIYSPXCVSA-N	InChI=1S/C19H23NO6/c21-9-16-19-14(7-12(25-16)8-18(23)24)13-6-11(3-4-15(13)26-19)20-17(22)5-10-1-2-10/h3-4,6,10,12,14,16,19,21H,1-2,5,7-9H2,(H,20,22)(H,23,24)/t12-,14+,16-,19-/m0/s1	C19H23NO6	361.390	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)O				lincs	LSM-34531;	;formula	C19H23NO6
chebi:125704				[(3aS,4S,9bS)-8-(1-cyclohexenyl)-5-methyl-1-[(4-methyl-4H-imidazol-2-yl)sulfonyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		442.576	InChI=1S/C23H30N4O3S/c1-15-13-24-23(25-15)31(29,30)27-11-10-18-21(14-28)26(2)20-9-8-17(12-19(20)22(18)27)16-6-4-3-5-7-16/h6,8-9,12-13,15,18,21-22,28H,3-5,7,10-11,14H2,1-2H3/t15?,18-,21+,22-/m0/s1	SJMDVRHHCNYCDG-KMADUNLLSA-N	CC1C=NC(=N1)S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C5=CCCCC5)N([C@@H]3CO)C	C23H30N4O3S				lincs	LSM-37273;	;formula	C23H30N4O3S
chebi:76995				alpha-naphthoflavone		2-phenyl-4H-benzo[h]chromen-4-one	C19H12O2	benzo[h]flavone	272.29740	alpha-naphthylflavone	7,8-BF	2-phenyl-4H-naphtho(1,2-b)pyran-4-one	InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H	7,8-benzoflavone	VFMMPHCGEFXGIP-UHFFFAOYSA-N	O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1				wikipedia	Alpha-Naphthoflavone;	;pdbechem	BHF;	;formula	C19H12O2;	;cas	604-59-1;	;metacyc	CPD-10550;	;pmid	143	6710497	5347522	7248934	8381508	9831487	6474163	17889503	22716253	14564451;	;reaxys	210862
chebi:57547				CDP-N-methylethanolamine(1-)		459.26290	InChI=1S/C12H22N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,14,17-18H,3,5-6H2,1H3,(H,20,21)(H,22,23)(H2,13,15,19)/p-1/t7-,9-,10-,11-/m1/s1	C12H21N4O11P2	RSPRLQAZJOAGFP-QCNRFFRDSA-M	C[NH2+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O	cytidine 5'-{3-[2-(methylazaniumyl)ethyl] diphosphate}	CDP-N-methylethanolamine anion				formula	C12H21N4O11P2
chebi:98317				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		IXBLMXNUAYKSQM-YKHKRFOZSA-N	508.445	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC(F)(F)F	InChI=1S/C24H23F3N2O7/c25-24(26,27)10-28-21(31)8-14-7-16-15-6-13(2-4-17(15)36-22(16)20(9-30)35-14)29-23(32)12-1-3-18-19(5-12)34-11-33-18/h1-6,14,16,20,22,30H,7-11H2,(H,28,31)(H,29,32)/t14-,16-,20-,22+/m1/s1	C24H23F3N2O7				lincs	LSM-9696;	;formula	C24H23F3N2O7
chebi:36595				succinic anhydride		O=C1CCC(=O)O1	tetrahydro-2,5-furandione	dihydro-2,5-furandione	succinic anhydride	tetrahydro-2,5-dioxofuran	RINCXYDBBGOEEQ-UHFFFAOYSA-N	succinic acid anhydride	dihydrofuran-2,5-dione	2,5-dioxotetrahydrofuran	InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2	Dihydro-2,5-furandione	succinyl oxide	succinyl anhydride	butanedioic anhydride	100.07276	2,5-diketotetrahydrofuran	C4H4O3	oxolane-2,5-dione	Bernsteinsaeureanhydrid				cas	108-30-5;	;beilstein	108441;	;kegg	C19524;	;gmelin	26581;	;formula	C4H4O3
chebi:87311				7-tridecanol		200.36080	CCCCCCC(O)CCCCCC	InChI=1S/C13H28O/c1-3-5-7-9-11-13(14)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3	KWUWHKRBPALTGJ-UHFFFAOYSA-N	C13H28O	tridecan-7-ol		chebi:35681		cas	927-45-7;	;reaxys	1739810;	;formula	C13H28O;	;pmid	24716585
chebi:101542				N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3S)-3-methoxy-2-methyl-4-[methyl(2-thiazolylmethyl)amino]butyl]-4-methylbenzenesulfonamide		CC1=CC=C(C=C1)S(=O)(=O)N(C[C@@H](C)[C@@H](CN(C)CC2=NC=CS2)OC)[C@@H](C)CO	455.637	InChI=1S/C21H33N3O4S2/c1-16-6-8-19(9-7-16)30(26,27)24(18(3)15-25)12-17(2)20(28-5)13-23(4)14-21-22-10-11-29-21/h6-11,17-18,20,25H,12-15H2,1-5H3/t17-,18+,20-/m1/s1	C21H33N3O4S2	APKXKRHWPGHKNH-WSTZPKSXSA-N		chebi:35358		lincs	LSM-12905;	;formula	C21H33N3O4S2
chebi:115737				N-(4-bromophenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine		ICLCJLQPWWMXKF-UHFFFAOYSA-N	InChI=1S/C10H9BrN4O2/c1-6-9(15(16)17)10(14-13-6)12-8-4-2-7(11)3-5-8/h2-5H,1H3,(H2,12,13,14)	C10H9BrN4O2	CC1=C(C(=NN1)NC2=CC=C(C=C2)Br)[N+](=O)[O-]	297.108				lincs	LSM-27194;	;formula	C10H9BrN4O2
chebi:121799				3-[[(2,4-dinitrophenyl)-oxomethyl]amino]benzoic acid [2-(4-methylphenyl)-2-oxoethyl] ester		C23H17N3O8	463.397	CC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=CC=C2)NC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]	XVUOIWIIQVGWAJ-UHFFFAOYSA-N	InChI=1S/C23H17N3O8/c1-14-5-7-15(8-6-14)21(27)13-34-23(29)16-3-2-4-17(11-16)24-22(28)19-10-9-18(25(30)31)12-20(19)26(32)33/h2-12H,13H2,1H3,(H,24,28)		chebi:22702		lincs	LSM-33242;	;formula	C23H17N3O8
chebi:124085				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		567.761	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H](CCCCO1)C)[C@H](C)CO)C	C33H49N3O5	InChI=1S/C33H49N3O5/c1-6-17-35(5)22-31-24(2)21-36(25(3)23-37)33(39)29-20-28(34-32(38)19-27-13-8-7-9-14-27)15-16-30(29)41-26(4)12-10-11-18-40-31/h7-9,13-16,20,24-26,31,37H,6,10-12,17-19,21-23H2,1-5H3,(H,34,38)/t24-,25-,26+,31-/m1/s1	HWWNGGYYBIBPCQ-ZGQJUUMOSA-N		chebi:24995		lincs	LSM-35527;	;formula	C33H49N3O5
chebi:5999				Isococculidine		Isococculidine	InChI=1S/C18H23NO2/c1-20-15-5-3-13-7-9-19-10-8-14-4-6-16(21-2)12-18(14,19)17(13)11-15/h3-6,11,14,16H,7-10,12H2,1-2H3/t14-,16-,18-/m0/s1	FWXCNFQLKQCXQP-ZVZYQTTQSA-N	CO[C@@H]1C[C@@]23[C@H](CCN2CCc2ccc(OC)cc32)C=C1	C18H23NO2	285.381	Erythrinan, 1,2-didehydro-3,15-dimethoxy-, (3-beta)-				cas	60229-91-6;	;kegg	C09546;	;knapsack	C00001871;	;formula	C18H23NO2
chebi:5970				irilone		298.24700	9-Hydroxy-7-(4-hydroxyphenyl)-8H-1,3-dioxolo[4,5-g]-1-benzopyran-8-one	9-hydroxy-7-(4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromen-8-one	Oc1ccc(cc1)-c1coc2cc3OCOc3c(O)c2c1=O	Irilone	NUGRQNBDTZWXTP-UHFFFAOYSA-N	C16H10O6	Irolone	InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2	5,4'-dihydroxy-6,7-methylenedioxyisoflavone		chebi:38755		wikipedia	Irilone;	;kegg	C10467;	;hmdb	HMDB33820;	;formula	C16H10O6;	;lipid_maps_instance	LMPK12050383;	;cas	41653-81-0;	;pmid	20349151	12567273	22388969	21495101	19003948;	;knapsack	C00002539;	;reaxys	1264266
chebi:75074				1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate		PA(18:1(9Z)/16:1(9Z))	1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphate	(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(phosphonooxy)propyl (9Z)-octadec-9-enoate	1-(9Z-octadecenoyl)-2-(9Z-hexadecenoyl)-glycero-3-phosphate	C37H69O8P	672.91270	InChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,35H,3-13,15,19-34H2,1-2H3,(H2,40,41,42)/b16-14-,18-17-/t35-/m1/s1	ABDVMXLJKAKVKI-YFFVWHPVSA-N	[H][C@@](COC(=O)CCCCCCC\\C=C/CCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCC		chebi:29089		formula	C37H69O8P;	;lipid_maps_instance	LMGP10010881
chebi:122196				N-[4-[[[[(4-tert-butylphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-2-methoxyphenyl]-2-thiophenecarboxamide		CC(C)(C)C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=CC=CS3)OC	C24H25N3O3S2	DPWSSTXIHXLAII-UHFFFAOYSA-N	InChI=1S/C24H25N3O3S2/c1-24(2,3)16-9-7-15(8-10-16)21(28)27-23(31)25-17-11-12-18(19(14-17)30-4)26-22(29)20-6-5-13-32-20/h5-14H,1-4H3,(H,26,29)(H2,25,27,28,31)	467.607				lincs	LSM-33639;	;formula	C24H25N3O3S2
chebi:92381				N-[2-(3,4-dihydroxyphenyl)ethyl]hexadecanamide		InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)25-19-18-21-16-17-22(26)23(27)20-21/h16-17,20,26-27H,2-15,18-19H2,1H3,(H,25,28)	TWJJFOWLTIEYFO-UHFFFAOYSA-N	391.588	C24H41NO3	CCCCCCCCCCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O		chebi:37622		lincs	LSM-2468;	;formula	C24H41NO3
chebi:74361				5-oxo-delta-bilirubin(2-)		5-oxo-delta-bilirubin	PKYGGJJSPHKEPX-SOSDAJRSSA-L	CC1=C(CCC([O-])=O)\\C(NC1=O)=C\\c1[nH]c(C(=O)c2[nH]c(\\C=C3NC(=O)C(C)=C/3C=C)c(C)c2C=C)c(C)c1CCC([O-])=O	C33H32N4O7	596.62980	InChI=1S/C33H34N4O7/c1-7-19-17(5)32(43)36-24(19)13-23-15(3)20(8-2)30(34-23)31(42)29-16(4)21(9-11-27(38)39)25(35-29)14-26-22(10-12-28(40)41)18(6)33(44)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,44)(H,38,39)(H,40,41)/p-2/b24-13-,26-14-		chebi:28965		formula	C33H32N4O7
chebi:120027				1-ethyl-2-methyl-N-[(phenylmethylene)amino]-5-benzimidazolecarboxamide		CCN1C(=NC2=C1C=CC(=C2)C(=O)NN=CC3=CC=CC=C3)C	C18H18N4O	306.362	XKHSWYNYZXJJHD-UHFFFAOYSA-N	InChI=1S/C18H18N4O/c1-3-22-13(2)20-16-11-15(9-10-17(16)22)18(23)21-19-12-14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,21,23)				lincs	LSM-31470;	;formula	C18H18N4O
chebi:59487				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp		i-trisaccharide	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal	VGVHVNDLCYSGNE-OGBLMHIUSA-N	InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(36-20-14(30)13(29)10(26)6(2-22)34-20)8(4-24)35-19(9)37-17-11(27)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18-,19+,20+/m1/s1	C20H35NO16	beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose	545.48900	Galbeta1-4GlcNAcbeta1-4Galbeta	Lacto-N-neotetraose	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O				beilstein	5786015;	;pmid	8737251	7790083;	;formula	C20H35NO16
chebi:115789				1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN[C@@H](CO2)C)C)OC)C	InChI=1S/C21H34N4O4/c1-6-9-22-21(27)24-16-7-8-17-18(10-16)29-13-15(3)23-11-14(2)19(28-5)12-25(4)20(17)26/h7-8,10,14-15,19,23H,6,9,11-13H2,1-5H3,(H2,22,24,27)/t14-,15-,19+/m1/s1	C21H34N4O4	AQVJCVRFMZPTMV-CLCXKQKWSA-N	406.520		chebi:24995		lincs	LSM-27246;	;formula	C21H34N4O4
chebi:89678				PC(18:1(11Z)/16:1(9Z))		PC(34:2)	Phosphatidylcholine(34:2)	FDBAKEKHEMZAPT-JSLHZOBYSA-N	PC(18:1n7/16:1n7)	Phosphatidylcholine(18:1w7/16:1w7)	(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(18:1/16:1)	Lecithin	758.062	C42H80NO8P	GPCho(18:1w7/16:1w7)	GPCho(18:1n7/16:1n7)	PC(18:1/16:1)	Phosphatidylcholine(18:1n7/16:1n7)	GPCho(18:1/16:1)	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h16-19,40H,6-15,20-39H2,1-5H3/b18-16-,19-17-/t40-/m1/s1	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(34:2)	1-Vaccenoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	PC(18:1w7/16:1w7)	PC aa C34:2		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08068;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H80NO8P;	;pmid	24023812
chebi:48242				dichromium trioxide		green oxide of chromium	Chrom(III)-oxid	chromium(III) oxide	O=[Cr]O[Cr]=O	chromium(3+) oxide	chromium sesquioxide	QDOXWKRWXJOMAK-UHFFFAOYSA-N	Cr2O3	InChI=1S/2Cr.3O	chromia	151.99040	chromium(III) sesquioxide	green chromium oxide	dichromium trioxide				cas	1308-38-9;	;gmelin	11116;	;formula	Cr2O3
chebi:25460		chebi:29636		myrtenol		152.234	Myrtenol	(7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methanol	C10H16O	CC1(C)C2CC1C(CO)=CC2	InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3	myrtenol	RXBQNMWIQKOSCS-UHFFFAOYSA-N	2-Pinen-10-ol				cas	515-00-4;	;um-bbd_compid	c0630;	;kegg	C11938;	;formula	C10H16O
chebi:35895				tetraphosphorus		[Td-(13)-Delta(4)-closo]tetraphosphorus	phosphorus tetramer	p12p3p1p23	OBSZRRSYVTXPNB-UHFFFAOYSA-N	phosphorus	P4	InChI=1S/P4/c1-2-3(1)4(1)2	tetraphosphorus	tetrahedro-tetraphosphorus	molecular phosphorus	123.89505	white phosphorus	tetraatomic phosphorus	phosphorus tetraatomic molecule	tetrameric phosphorus		chebi:35894		cas	12185-10-3;	;gmelin	1856	25827;	;formula	P4
chebi:82993				(3Z)-9-methyldec-3-en-1-yl sulfate		CC(C)CCCC\\C=C/CCOS([O-])(=O)=O	(3Z)-9-methyldec-3-en-1-yl sulfate	InChI=1S/C11H22O4S/c1-11(2)9-7-5-3-4-6-8-10-15-16(12,13)14/h4,6,11H,3,5,7-10H2,1-2H3,(H,12,13,14)/p-1/b6-4-	C11H21O4S	KFSZKAMIIWDKKZ-XQRVVYSFSA-M	249.34800		chebi:58958		pmid	18175994;	;formula	C11H21O4S
chebi:86425				1-[(9Z)-hexadecenyl]-2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine		C40H78NO7P	CCCCCC\\C=C/CCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCC	MZDGVRYVGYDNAO-KETLZHFASA-N	716.02360	InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,39H,6-15,20-38H2,1-5H3/b18-16-,19-17-/t39-/m1/s1	PC(o-16:1(9Z)/16:1(9Z))	(2R)-2-{[(9Z)-hexadec-9-enoyl]oxy}-3-{[(9Z)-hexadec-9-en-1-yl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:85568	chebi:36702		hmdb	HMDB13411;	;formula	C40H78NO7P
chebi:95795				1-[[(4S,5S)-8-[(3R)-3-hydroxybut-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea		481.607	InChI=1S/C23H35N3O6S/c1-15(2)24-23(29)25(6)13-21-16(3)12-26(17(4)14-27)33(30,31)22-10-9-19(8-7-18(5)28)11-20(22)32-21/h9-11,15-18,21,27-28H,12-14H2,1-6H3,(H,24,29)/t16-,17-,18+,21+/m0/s1	VEFOSOMUCSIFLK-LXGFNABISA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	C23H35N3O6S		chebi:35618		lincs	LSM-7174;	;formula	C23H35N3O6S
chebi:81877				epsilon-Rhodomycin T		C30H35NO11	CVACSAHKWDLUII-DTNVTZSYSA-N	CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC	585.59900	InChI=1S/C30H35NO11/c1-6-30(39)11-16(42-17-10-14(31(3)4)24(33)12(2)41-17)19-20(23(30)29(38)40-5)28(37)21-22(27(19)36)26(35)18-13(25(21)34)8-7-9-15(18)32/h7-9,12,14,16-17,23-24,32-33,36-37,39H,6,10-11H2,1-5H3/t12-,14-,16-,17-,23-,24+,30+/m0/s1				kegg	C18640;	;formula	C30H35NO11
chebi:10320				alpha-Naphthyl-beta-D-glucuronide		1-Naphthyl glucuronide	alpha-Naphthyl-beta-D-glucuronide	InChI=1S/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,16-19H,(H,20,21)/t11-,12-,13+,14-,16+/m0/s1	C16H16O7	320.295	O[C@H]1[C@H](Oc2cccc3ccccc23)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	KEQWBZWOGRCILF-JHZZJYKESA-N		chebi:24302		cas	27710-10-7;	;kegg	C11586;	;formula	C16H16O7
chebi:33531		chebi:24153	chebi:24152		galactosaminate		C6H12NO6		chebi:33778		formula	C6H12NO6
chebi:80020				Mycinamicin VIII		C29H47NO6	XUBWLMQSFCTODE-UCOIGXIWSA-N	CC[C@H]1OC(=O)\\C=C\\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\C=C\\[C@@H]1C	InChI=1S/C29H47NO6/c1-9-25-18(2)12-10-11-13-24(31)20(4)16-21(5)28(19(3)14-15-26(32)35-25)36-29-27(33)23(30(7)8)17-22(6)34-29/h10-15,18-23,25,27-29,33H,9,16-17H2,1-8H3/b12-10+,13-11+,15-14+/t18-,19-,20+,21-,22+,23-,25+,27+,28+,29-/m0/s1	505.68660		chebi:25106		kegg	C15684;	;knapsack	C00017560;	;formula	C29H47NO6
chebi:97698				1-[(2S,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea		COC1=CC=CC=C1NC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3	C22H29N3O6S	InChI=1S/C22H29N3O6S/c1-30-20-10-6-5-9-18(20)24-22(27)25-19-12-11-16(31-21(19)15-26)13-14-23-32(28,29)17-7-3-2-4-8-17/h2-10,16,19,21,23,26H,11-15H2,1H3,(H2,24,25,27)/t16-,19-,21-/m1/s1	463.549	XDPGLRIFEVLTPI-OZOXKJRCSA-N				lincs	LSM-9077;	;formula	C22H29N3O6S
chebi:95579				N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-pyridinecarboxamide		YTUJKVHLLCOJEP-SKPFHBQLSA-N	499.624	C26H33N3O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@H]1CN(C)C(=O)C3=CC=NC=C3)[C@@H](C)CO	InChI=1S/C26H33N3O5S/c1-18(2)6-7-21-8-9-25-23(14-21)34-24(16-28(5)26(31)22-10-12-27-13-11-22)19(3)15-29(20(4)17-30)35(25,32)33/h8-14,18-20,24,30H,15-17H2,1-5H3/t19-,20-,24-/m0/s1		chebi:25529		lincs	LSM-6958;	;formula	C26H33N3O5S
chebi:65878				1S,6R-di(2-)methylbutanoyloxy-4S-hydroxy-8S-benzoyloxy-9R-(3-)furancarbonyloxy-13-acetyloxy-beta-dihydroagarofuran		[H][C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccoc3)[C@]3(COC(C)=O)[C@H](CC[C@](C)(O)[C@@]3(OC1(C)C)[C@@H]2OC(=O)C(C)CC)OC(=O)C(C)CC	726.80650	C39H50O13	JDBBOSXBGSMLEY-VSYIAHGVSA-N	InChI=1S/C39H50O13/c1-9-22(3)32(41)48-27-16-18-37(8,45)39-30(50-33(42)23(4)10-2)28(36(6,7)52-39)29(49-34(43)25-14-12-11-13-15-25)31(38(27,39)21-47-24(5)40)51-35(44)26-17-19-46-20-26/h11-15,17,19-20,22-23,27-31,45H,9-10,16,18,21H2,1-8H3/t22?,23?,27-,28+,29-,30+,31-,37-,38-,39-/m0/s1	(3R,4S,5R,5aS,6S,9S,9aS,10R)-5a-[(acetyloxy)methyl]-4-(benzoyloxy)-9-hydroxy-2,2,9-trimethyl-6,10-bis[(2-methylbutanoyl)oxy]octahydro-2H-3,9a-methano-1-benzoxepin-5-yl furan-3-carboxylate		chebi:47622	chebi:36054	chebi:37407		pmid	16462067;	;formula	C39H50O13
chebi:131001				(8R,9R,10R)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		RFUZVCVZMIURGH-HZFUHODCSA-N	COC1=CC=C(C=C1)NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC=CC=C5F	C29H32FN3O3	489.582	InChI=1S/C29H32FN3O3/c1-36-23-14-12-22(13-15-23)31-29(35)32-16-4-5-17-33-26(18-32)28(27(33)19-34)21-10-8-20(9-11-21)24-6-2-3-7-25(24)30/h2-3,6-15,26-28,34H,4-5,16-19H2,1H3,(H,31,35)/t26-,27-,28+/m0/s1				lincs	LSM-42549;	;formula	C29H32FN3O3
chebi:93298				N-[[1H-indol-2-yl(oxo)methyl]amino]carbamic acid (phenylmethyl) ester		InChI=1S/C17H15N3O3/c21-16(15-10-13-8-4-5-9-14(13)18-15)19-20-17(22)23-11-12-6-2-1-3-7-12/h1-10,18H,11H2,(H,19,21)(H,20,22)	C17H15N3O3	309.320	C1=CC=C(C=C1)COC(=O)NNC(=O)C2=CC3=CC=CC=C3N2	JMRFEJRLQYXPKG-UHFFFAOYSA-N		chebi:46921		lincs	LSM-3651;	;formula	C17H15N3O3
chebi:96254				(2S)-2-[(4R,5S)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	IXCMNLOSFSWDKI-OHUGHZGNSA-N	C26H37N3O5S	InChI=1S/C26H37N3O5S/c1-19-15-29(20(2)18-30)35(31,32)26-7-6-22(23-5-4-10-27-14-23)13-24(26)34-25(19)17-28(3)16-21-8-11-33-12-9-21/h4-7,10,13-14,19-21,25,30H,8-9,11-12,15-18H2,1-3H3/t19-,20+,25-/m1/s1	503.656		chebi:35618		lincs	LSM-7633;	;formula	C26H37N3O5S
chebi:131590				lysophosphatidylcholine 15:2		[C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]	lysophosphatidylcholine(15:2)	LysoPC(15:2)	477.573	C23H44NO7P	LPC(15:2)	LPC 15:2	LysoPC15:2		chebi:60479		formula	C23H44NO7P
chebi:66969				phosphatidylcholine 42:2		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	GPCho(42:2)	PC 42:2	870.27290	phosphatidylcholine(42:2)	C50H96NO8P	PC(42:2)		chebi:57643		formula	C50H96NO8P
chebi:106279				N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		564.717	MIBYCFWLJSOUAV-ISJBWFOZSA-N	C27H36N2O7S2	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)C)[C@@H](C)CO	InChI=1S/C27H36N2O7S2/c1-6-7-8-10-22-13-14-27-25(15-22)36-26(20(2)17-29(21(3)19-30)38(27,33)34)18-28(4)37(31,32)24-12-9-11-23(16-24)35-5/h9,11-16,20-21,26,30H,6-7,17-19H2,1-5H3/t20-,21-,26+/m0/s1		chebi:35358		lincs	LSM-17640;	;formula	C27H36N2O7S2
chebi:106719				N-[(5S,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)CC3CC3)C)OC)C	InChI=1S/C25H37N3O5/c1-6-23(29)26-19-9-10-20-21(12-19)33-15-17(3)28(24(30)11-18-7-8-18)13-16(2)22(32-5)14-27(4)25(20)31/h9-10,12,16-18,22H,6-8,11,13-15H2,1-5H3,(H,26,29)/t16-,17+,22-/m1/s1	459.579	VIFILZSBWJHORO-HYFFOGBASA-N	C25H37N3O5		chebi:24995		lincs	LSM-18076;	;formula	C25H37N3O5
chebi:101393				4-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-N-[(2S,3S)-3-methoxy-2-methyl-4-[methyl(2-thiazolylmethyl)amino]butyl]benzenesulfonamide		C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@@H](CN(C)CC2=NC=CS2)OC	InChI=1S/C20H30FN3O4S2/c1-15(19(28-4)12-23(3)13-20-22-9-10-29-20)11-24(16(2)14-25)30(26,27)18-7-5-17(21)6-8-18/h5-10,15-16,19,25H,11-14H2,1-4H3/t15-,16+,19+/m0/s1	459.601	C20H30FN3O4S2	HDBUQVYPKWOJFH-FRQCXROJSA-N		chebi:35358		lincs	LSM-12756;	;formula	C20H30FN3O4S2
chebi:59212				alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc		[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO	Neu5Acalpha2-8Neu5Acalpha2-3(Neu5Acalpha2-8Neu5Acalpha2-3Galbeta1-3GalNAcbeta1-4)Galbeta1-4Glcbeta	C70H113N5O53	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp	OSJKIOJNKRDAKQ-UUEDUGPRSA-N	GQ1b carbohydrate moiety	InChI=1S/C70H113N5O53/c1-18(84)71-35-23(89)6-67(63(106)107,123-53(35)40(95)27(93)10-76)121-31(14-80)44(99)55-37(73-20(3)86)25(91)8-69(125-55,65(110)111)127-57-43(98)30(13-79)116-61(48(57)103)120-52-39(75-22(5)88)60(115-29(12-78)42(52)97)119-51-34(17-83)117-62(118-50-33(16-82)114-59(105)47(102)46(50)101)49(104)58(51)128-70(66(112)113)9-26(92)38(74-21(4)87)56(126-70)45(100)32(15-81)122-68(64(108)109)7-24(90)36(72-19(2)85)54(124-68)41(96)28(94)11-77/h23-62,76-83,89-105H,6-17H2,1-5H3,(H,71,84)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,106,107)(H,108,109)(H,110,111)(H,112,113)/t23-,24-,25-,26-,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51-,52+,53+,54+,55+,56+,57-,58+,59+,60-,61-,62-,67+,68+,69-,70-/m0/s1	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	(Gal)2(GalNAc)1(Glc)1(Neu5Ac)4	Neu5Acalpha2-8Neu5Acalpha2-3Galbeta1-3GalNAcbeta1-4(Neu5Acalpha2-8Neu5Acalpha2-3)Galbeta1-4Glcbeta	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)]-beta-Galp-(1->4)-beta-Glcp	1872.64790	N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucose	5-N-acetyl-alpha-neuraminyl-(2->8)-5-N-acetyl-alpha-neuraminyl-(2->3)-[5-N-acetyl-alpha-neuraminyl-(2->8)-5-N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)-[N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucose				kegg	G03932;	;pmid	12183547;	;formula	C70H113N5O53
chebi:105231				N-[(3-chloro-4-fluoroanilino)-oxomethyl]-4-methyl-5-thiadiazolecarboxamide		CC1=C(SN=N1)C(=O)NC(=O)NC2=CC(=C(C=C2)F)Cl	314.725	JTWOMRHHCDSHHR-UHFFFAOYSA-N	C11H8ClFN4O2S	InChI=1S/C11H8ClFN4O2S/c1-5-9(20-17-16-5)10(18)15-11(19)14-6-2-3-8(13)7(12)4-6/h2-4H,1H3,(H2,14,15,18,19)				lincs	LSM-16594;	;formula	C11H8ClFN4O2S
chebi:34086				\{1-O-hexadecanoyl-2-O-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho\}serine		O-(hydroxy{[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl]oxy}phosphoryl)-L-serine	C40H76NO10P	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1-Palmitoyl-2-oleoylphosphatidylserine	1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine	1-Palmitoyl-2-oleoylglycero-3-phosphoserine	InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b18-17-/t36-,37+/m1/s1	OIWCYIUQAVBPGV-DAQGAKHBSA-N	762.00590	1-Palmitoyl-2-oleoyl-glycero-3-phosphoserine		chebi:11750		cas	40290-44-6;	;beilstein	6709144;	;kegg	C13880;	;formula	C40H76NO10P;	;lipid_maps_instance	LMGP03010024
chebi:52728				ethyl nile blue(1+)		NPEBOQVOGKJLLV-UHFFFAOYSA-N	C22H24N3O	346.44550	InChI=1S/C22H24N3O/c1-4-23-19-14-21-22(17-10-8-7-9-16(17)19)24-18-12-11-15(13-20(18)26-21)25(5-2)6-3/h7-14,23H,4-6H2,1-3H3/q+1	9-(diethylamino)-5-(ethylamino)benzo[a]phenoxazin-7-ium	CCNc1cc2[o+]c3cc(ccc3nc2c2ccccc12)N(CC)CC				formula	C22H24N3O
chebi:57612				phosphonatoguanidiniumylacetate(2-)		{[iminiumyl(phosphonatoamino)methyl]amino}acetate	phosphonatoguanidiniumylacetate dianion	{[iminio(phosphonatoamino)methyl]amino}acetate	UUZLOPBEONRDRY-UHFFFAOYSA-L	N-[iminiumyl(phosphonatoamino)methyl]glycinate	195.07060	C3H6N3O5P	InChI=1S/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)/p-2	phosphoguanidinoacetate	[O-]C(=O)CNC(=[NH2+])NP([O-])([O-])=O	2-{[iminiumyl(phosphonatoamino)methyl]amino}acetate				formula	C3H6N3O5P
chebi:124234				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		InChI=1S/C31H39F3N4O5/c1-19-16-38(20(2)18-39)29(41)25-15-24(35-28(40)21-7-5-4-6-8-21)13-14-26(25)43-27(19)17-37(3)30(42)36-23-11-9-22(10-12-23)31(32,33)34/h9-15,19-21,27,39H,4-8,16-18H2,1-3H3,(H,35,40)(H,36,42)/t19-,20-,27-/m0/s1	AZWNSNCWAAAZSD-OSOCVKALSA-N	604.662	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	C31H39F3N4O5				lincs	LSM-35676;	;formula	C31H39F3N4O5
chebi:38580				oxazolo[4,5-b]pyridin-2(3H)-one		InChI=1S/C6H4N2O2/c9-6-8-5-4(10-6)2-1-3-7-5/h1-3H,(H,7,8,9)	OVLXOTUWFLHWQT-UHFFFAOYSA-N	[1,3]oxazolo[4,5-b]pyridin-2(3H)-one	C6H4N2O2	136.10824	Oxazolo(4,5-b)pyridin-2(3H)-one	O=c1[nH]c2ncccc2o1		chebi:25000		cas	60832-72-6;	;beilstein	125648;	;formula	C6H4N2O2
chebi:97059				2-[(3R,6aS,8R,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone		449.517	JLPSQBARJGYMKN-SGLNWRHMSA-N	InChI=1S/C23H32FN3O5/c1-25-8-10-26(11-9-25)22(29)12-17-6-7-20-21(32-17)15-31-14-16(28)13-27(20)23(30)18-4-2-3-5-19(18)24/h2-5,16-17,20-21,28H,6-15H2,1H3/t16-,17-,20+,21-/m1/s1	C23H32FN3O5	CN1CCN(CC1)C(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)C4=CC=CC=C4F)O				lincs	LSM-8438;	;formula	C23H32FN3O5
chebi:122709				1-[(4S,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C25H40N4O4	OBNHYLURRDQSSE-IEGUWTFLSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3CC3	460.610	InChI=1S/C25H40N4O4/c1-16(2)26-25(31)27-20-9-10-22-21(11-20)24(30)28(5)14-23(32-6)17(3)12-29(13-19-7-8-19)18(4)15-33-22/h9-11,16-19,23H,7-8,12-15H2,1-6H3,(H2,26,27,31)/t17-,18+,23-/m1/s1		chebi:24995		lincs	LSM-34152;	;formula	C25H40N4O4
chebi:122841				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C25H29N3O5	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=NC=C5	451.516	RDOSCOXXMIXCDB-UYLMIGBBSA-N	InChI=1S/C25H29N3O5/c29-14-22-24-20(11-18(32-22)12-23(30)27-13-15-6-8-26-9-7-15)19-10-17(4-5-21(19)33-24)28-25(31)16-2-1-3-16/h4-10,16,18,20,22,24,29H,1-3,11-14H2,(H,27,30)(H,28,31)/t18-,20-,22-,24+/m0/s1				lincs	LSM-34284;	;formula	C25H29N3O5
chebi:119963				N,N'-bis(3-methylphenyl)ethane-1,2-diamine		WXEZZUDLDARSKV-UHFFFAOYSA-N	C16H20N2	240.344	CC1=CC(=CC=C1)NCCNC2=CC=CC(=C2)C	InChI=1S/C16H20N2/c1-13-5-3-7-15(11-13)17-9-10-18-16-8-4-6-14(2)12-16/h3-8,11-12,17-18H,9-10H2,1-2H3				lincs	LSM-31406;	;formula	C16H20N2
chebi:60782				fluprostenol		travoprost free acid	C23H29F3O6	rac-(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}cyclopentyl]hept-5-enoic acid	fluprostenol	O[C@@H](COc1cccc(c1)C(F)(F)F)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O	458.46800	WWSWYXNVCBLWNZ-QIZQQNKQSA-N	fluprostenolum	EINECS 255-029-3	InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1	ICI 81,008	travoprost acid		chebi:35868	chebi:36066		cas	40666-16-8;	;reaxys	8368795;	;formula	C23H29F3O6;	;pmid	951924	550147	11832489	941381	6916556	6911921	11929662	6090118
chebi:30204				tetrafluorophosphonium		tetrafluoridophosphorus(1+)	PF4+	PF4(+)	NHEJMCHRGUAKFT-UHFFFAOYSA-N	106.96737	F4P	F[P+](F)(F)F	[PF4](+)	tetrafluorophosphanium	InChI=1S/F4P/c1-5(2,3)4/q+1				gmelin	745787;	;molbase	1236;	;formula	F4P
chebi:123740				N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		C28H38N6O5	538.640	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	IXPHPSYGEXXAJO-YDIMBITNSA-N	InChI=1S/C28H38N6O5/c1-18-15-34(19(2)17-35)27(37)21-10-7-11-22(32-26(36)23-14-29-12-13-30-23)25(21)39-24(18)16-33(3)28(38)31-20-8-5-4-6-9-20/h7,10-14,18-20,24,35H,4-6,8-9,15-17H2,1-3H3,(H,31,38)(H,32,36)/t18-,19+,24-/m1/s1		chebi:37622		lincs	LSM-35182;	;formula	C28H38N6O5
chebi:77434				15-methylhexadecan-1-ol		15-methylhexadecan-1-ol	isoheptadecanol	256.46710	C17H36O	15-methylhexadecanol	VWIXGTHYBZXAPS-UHFFFAOYSA-N	CC(C)CCCCCCCCCCCCCCO	InChI=1S/C17H36O/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18/h17-18H,3-16H2,1-2H3		chebi:77396	chebi:78137		cas	57289-07-3;	;reaxys	1750986;	;formula	C17H36O
chebi:105382				2-[4-[[[ethylamino(sulfanylidene)methyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide		DIUWKSJNFBJIGK-UHFFFAOYSA-N	C20H24N4O4S	CCNC(=S)NN=CC1=CC(=C(C=C1)OCC(=O)NC2=CC=C(C=C2)OC)OC	416.496	InChI=1S/C20H24N4O4S/c1-4-21-20(29)24-22-12-14-5-10-17(18(11-14)27-3)28-13-19(25)23-15-6-8-16(26-2)9-7-15/h5-12H,4,13H2,1-3H3,(H,23,25)(H2,21,24,29)		chebi:13248		lincs	LSM-16745;	;formula	C20H24N4O4S
chebi:39594				1-[(2-hydroxyethoxy)methyl]-5-(phenylsulfanyl)pyrimidine-2,4(1H,3H)-dione		1-[(2-hydroxyethoxy)methyl]-5-(phenylsulfanyl)pyrimidine-2,4(1H,3H)-dione	[H]OC([H])([H])C([H])([H])OC([H])([H])n1c([H])c(Sc2c([H])c([H])c([H])c([H])c2[H])c(=O)n([H])c1=O	InChI=1S/C13H14N2O4S/c16-6-7-19-9-15-8-11(12(17)14-13(15)18)20-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,14,17,18)	1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE	C13H14N2O4S	294.32734	YWJXYUXIPSIOGG-UHFFFAOYSA-N				pdbechem	181;	;formula	C13H14N2O4S
chebi:118734				N-[2-[(2R,5S,6S)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-oxanecarboxamide		CC1=C(C(=NO1)C)NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)C3CCOCC3	C20H32N4O6	FADSLUGYRKRULA-IXDOHACOSA-N	424.492	InChI=1S/C20H32N4O6/c1-12-18(13(2)30-24-12)23-20(27)22-16-4-3-15(29-17(16)11-25)5-8-21-19(26)14-6-9-28-10-7-14/h14-17,25H,3-11H2,1-2H3,(H,21,26)(H2,22,23,27)/t15-,16+,17-/m1/s1				lincs	LSM-30183;	;formula	C20H32N4O6
chebi:97797				2-fluoro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzamide		CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCNC(=O)C3=CC=CC=C3F	SBFIZHFYYISGJV-DQLDELGASA-N	InChI=1S/C22H27FN2O5S/c1-15-6-9-17(10-7-15)31(28,29)25-20-11-8-16(30-21(20)14-26)12-13-24-22(27)18-4-2-3-5-19(18)23/h2-7,9-10,16,20-21,25-26H,8,11-14H2,1H3,(H,24,27)/t16-,20+,21-/m0/s1	450.526	C22H27FN2O5S				lincs	LSM-9176;	;formula	C22H27FN2O5S
chebi:98970				3-chloro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C23H30ClN3O5S	PSXVKIUCJIMJLV-ZMPRRUGASA-N	496.021	InChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-21-11-18(26-33(29,30)19-7-5-6-17(24)10-19)8-9-20(21)23(28)27(3)13-22(15)31-4/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16+,22-/m1/s1	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-10349;	;formula	C23H30ClN3O5S
chebi:19929				3-hydroxy-3-phenylpropionic acid		3-hydroxy-3-phenylpropanoic acid	C9H10O3	InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)	AYOLELPCNDVZKZ-UHFFFAOYSA-N	OC(CC(O)=O)c1ccccc1	166.17390		chebi:61355	chebi:25384		metacyc	CPD-12218;	;beilstein	3197774;	;reaxys	3197774;	;formula	C9H10O3;	;pmid	11219576
chebi:2592				Allamandin		InChI=1S/C15H16O7/c1-3-6-10-15(22-11(6)16)5-4-7-8(12(17)19-2)13(18)21-14(20-10)9(7)15/h3-5,7-10,13-14,18H,1-2H3/b6-3+/t7-,8-,9-,10+,13+,14+,15+/m1/s1	308.284	COC(=O)[C@H]1[C@H]2C=C[C@@]34OC(=O)\\C(=C\\C)[C@@H]3O[C@@H](O[C@@H]1O)[C@@H]24	C15H16O7	Allamandin	UEOKCUGZTJHPBW-AAKUPCIZSA-N		chebi:37668		cas	51820-82-7;	;kegg	C09766;	;knapsack	C00003069;	;formula	C15H16O7
chebi:89963				butyrylglycine		InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)	WPSSBBPLVMTKRN-UHFFFAOYSA-N	N-(1-Oxobutyl)glycine	N-butanoylglycine	2-butanamidoacetic acid	C(CNC(=O)CCC)(=O)O	2-butyramidoacetic acid	C6H11NO3	145.157	N-Butyryl-Glycine	butanamidoacetic acid	butyramidoacetic acid	N-Butyrylglycine		chebi:16180		cas	20208-73-5;	;hmdb	HMDB00808;	;pmid	9932958	7815229	8548022	10404733;	;formula	C6H11NO3;	;reaxys	1766058
chebi:111256				8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-pentyl-1-benzopyran-2-one		C30H41NO5	CCCCCC1=CC(=O)OC2=C1C(=CC(=C2C(CCN(CC)CC)C3=CC=C(C=C3)OC)OC)OC	InChI=1S/C30H41NO5/c1-7-10-11-12-22-19-27(32)36-30-28(22)25(34-5)20-26(35-6)29(30)24(17-18-31(8-2)9-3)21-13-15-23(33-4)16-14-21/h13-16,19-20,24H,7-12,17-18H2,1-6H3	495.651	BNUZPBVFEWDFDK-UHFFFAOYSA-N				lincs	LSM-22712;	;formula	C30H41NO5
chebi:111455				7-benzoyl-3-chloroindolizine-1,2-dicarboxylic acid dimethyl ester		InChI=1S/C19H14ClNO5/c1-25-18(23)14-13-10-12(16(22)11-6-4-3-5-7-11)8-9-21(13)17(20)15(14)19(24)26-2/h3-10H,1-2H3	PSYFVGWQOHNAMX-UHFFFAOYSA-N	371.772	C19H14ClNO5	COC(=O)C1=C2C=C(C=CN2C(=C1C(=O)OC)Cl)C(=O)C3=CC=CC=C3		chebi:76224		lincs	LSM-22911;	;formula	C19H14ClNO5
chebi:62919		chebi:623		1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate		740.01520	PP-IP(5)	1-PP-IP5	D-myo-Inositol, 2,3,4,5,6-pentakis(dihydrogen phosphate) 1-(trihydrogen diphosphate)	UPHPWXPNZIOZJL-UOTPTPDRSA-N	(1R,2R,3R,4R,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate	C6H19O27P7	InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4-,5-,6-/m1/s1	OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O	1-Dpipk	Diphosphoinositol pentakisphosphate	Diphospho-myo-inositol pentakisphosphate	1-Diphosinositol pentakisphosphate	2,3,4,5,6-pentakis-O-phosphono-1D-myo-inositol 1-(trihydrogen diphosphate)		chebi:25447		cas	148077-18-3;	;kegg	C11174;	;formula	C6H19O27P7
chebi:100792				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-methoxyacetamide		BHRCWANBCSKYFS-RDBSUJKOSA-N	326.389	InChI=1S/C16H26N2O5/c1-22-11-15(20)17-13-6-5-12(23-14(13)10-19)9-16(21)18-7-3-2-4-8-18/h5-6,12-14,19H,2-4,7-11H2,1H3,(H,17,20)/t12-,13+,14+/m1/s1	C16H26N2O5	COCC(=O)N[C@H]1C=C[C@@H](O[C@H]1CO)CC(=O)N2CCCCC2				lincs	LSM-12166;	;formula	C16H26N2O5
chebi:31949				Oxprenolol hydrochloride		Oxprenolol hydrochloride	C15H23NO3.HCl				cas	6452-73-9;	;kegg	D01806;	;formula	C15H23NO3.HCl
chebi:114194				2-(4-methoxyphenyl)-1-benzopyran-4-one		OMICQBVLCVRFGN-UHFFFAOYSA-N	InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-10H,1H3	COC1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2	C16H12O3	252.265		chebi:25698		lincs	LSM-25645;	;formula	C16H12O3
chebi:75540				2-oleoyl-3-myristoyl-sn-glycerol		566.89550	2-oleoyl-3-myristoyl diglyceride	CCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC	2-(9Z)-octadecenoyl-3-tetradecanoyl-sn-glycerol	XEQQGHISHUGMIP-NTEJXHNLSA-N	C35H66O5	InChI=1S/C35H66O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,33,36H,3-15,18-32H2,1-2H3/b17-16-/t33-/m1/s1	(2R)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate	DG (0:0/18:1(n-9)/14:0)		chebi:75524	chebi:75582	chebi:87691		formula	C35H66O5
chebi:67684				Longikaurin F		448.50610	NWQZANHFNNXIAG-BGOLOJIWSA-N	C24H32O8	[H][C@]12C[C@@H](OC(C)=O)[C@@]3([H])[C@]45CCC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)C2=C	InChI=1S/C24H32O8/c1-12-15-8-16(32-14(3)26)17-22-7-5-6-21(4,10-30-13(2)25)18(22)20(28)24(29,31-11-22)23(17,9-15)19(12)27/h15-18,20,28-29H,1,5-11H2,2-4H3/t15-,16+,17-,18+,20-,21-,22+,23-,24+/m0/s1				pmid	21534539;	;formula	C24H32O8
chebi:55411				N(6)-lactobionoylhexane-1,6-diamine		NCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO	N-(6-aminohexyl)-4-O-beta-D-galactopyranosyl-D-gluconamide	InChI=1S/C18H36N2O11/c19-5-3-1-2-4-6-20-17(29)14(27)13(26)16(9(23)7-21)31-18-15(28)12(25)11(24)10(8-22)30-18/h9-16,18,21-28H,1-8,19H2,(H,20,29)/t9-,10-,11+,12+,13-,14-,15-,16-,18+/m1/s1	N(6)-lactobionoyl-1,6-hexanediamine	456.48520	C18H36N2O11	(2R,3R,4R,5R)-N-(6-aminohexyl)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}hexanamide	VYYLHGUCGGKBNS-KHESNHTOSA-N		chebi:29347		pmid	4077350;	;formula	C18H36N2O11
chebi:133769				PGA2-S-(S)-glutathione(2-)		[C@H]1([C@H]([C@H](CC1=O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])/C=C/[C@H](CCCCC)O)C/C=C\\CCCC(=O)[O-]	639.760	C30H45N3O10S	InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-2/b7-4-,13-12+/t19-,20+,21+,22-,23-,25-/m0/s1	prostaglandin A2-S-(S)-glutathione	XUKIKVBUXFVHNV-APJWUDRJSA-L		chebi:62943		pmid	9084911;	;formula	C30H45N3O10S
chebi:95755				3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		InChI=1S/C25H36N6O6/c1-17-12-31(18(2)15-32)24(33)5-4-8-30-13-20(27-28-30)16-37-23(17)14-29(3)25(34)26-19-6-7-21-22(11-19)36-10-9-35-21/h6-7,11,13,17-18,23,32H,4-5,8-10,12,14-16H2,1-3H3,(H,26,34)/t17-,18+,23+/m1/s1	C25H36N6O6	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)N=N2)[C@@H](C)CO	BKRQCUCZQROLSQ-STSQHVNTSA-N	516.591		chebi:24995		lincs	LSM-7134;	;formula	C25H36N6O6
chebi:83495				8:2 fluorotelomer unsaturated carboxylic acid		3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoic acid	WHZXTVOEGZRRJM-UHFFFAOYSA-N	458.09610	OC(=O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	InChI=1S/C10H2F16O2/c11-2(1-3(27)28)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1H,(H,27,28)	C10H2F16O2		chebi:79020		reaxys	2192188;	;formula	C10H2F16O2
chebi:39439				benzoquinone		cyclohexadienedione	Benzochinon	C6H4O2		chebi:22729		formula	C6H4O2
chebi:41022				2-butyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione		DQHJYYALMHIEAH-UHFFFAOYSA-N	2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE	InChI=1S/C9H12N4O2/c1-2-3-4-5-10-6-7(11-5)9(15)13-12-8(6)14/h2-4H2,1H3,(H,10,11)(H,12,14)(H,13,15)	2-butyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione	C9H12N4O2	[H]n1n([H])c(=O)c2n([H])c(nc2c1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]	208.21734				pdbechem	BDI;	;formula	C9H12N4O2
chebi:125277				2-[3-[(3-cyclopentyl-4-oxo-2-phenylimino-5-thiazolidinylidene)methyl]-2-methyl-1-indolyl]acetamide		C26H26N4O2S	MGZPNKXCINPNMX-UHFFFAOYSA-N	458.577	CC1=C(C2=CC=CC=C2N1CC(=O)N)C=C3C(=O)N(C(=NC4=CC=CC=C4)S3)C5CCCC5	InChI=1S/C26H26N4O2S/c1-17-21(20-13-7-8-14-22(20)29(17)16-24(27)31)15-23-25(32)30(19-11-5-6-12-19)26(33-23)28-18-9-3-2-4-10-18/h2-4,7-10,13-15,19H,5-6,11-12,16H2,1H3,(H2,27,31)				lincs	LSM-36747;	;formula	C26H26N4O2S
chebi:114641				3-[2-methoxy-6-(4-methoxyphenyl)-3-pyridinyl]-5-(methoxymethyl)-1,2,4-oxadiazole		C17H17N3O4	YFVSYSMVVCKJCH-UHFFFAOYSA-N	InChI=1S/C17H17N3O4/c1-21-10-15-19-16(20-24-15)13-8-9-14(18-17(13)23-3)11-4-6-12(22-2)7-5-11/h4-9H,10H2,1-3H3	COCC1=NC(=NO1)C2=C(N=C(C=C2)C3=CC=C(C=C3)OC)OC	327.335				lincs	LSM-26103;	;formula	C17H17N3O4
chebi:87985				1,1,1-propanetricarboxylate		InChI=1S/C6H8O6/c1-2-6(3(7)8,4(9)10)5(11)12/h2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-3	CCC(C(=O)[O-])(C(=O)[O-])C(=O)[O-]	propane-1,1,1-tricarboxylate	CEGRHPCDLKAHJD-UHFFFAOYSA-K	173.101	C6H5O6		chebi:27092		chemspider	10608344;	;formula	C6H5O6
chebi:110339				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=C4OC	IYABYMCTXJKIHR-NDZNVJBZSA-N	470.516	InChI=1S/C25H30N2O7/c1-31-14-24(30)27-16-7-8-21-18(9-16)19-10-17(33-22(13-28)25(19)34-21)11-23(29)26-12-15-5-3-4-6-20(15)32-2/h3-9,17,19,22,25,28H,10-14H2,1-2H3,(H,26,29)(H,27,30)/t17-,19+,22-,25-/m1/s1	C25H30N2O7				lincs	LSM-21788;	;formula	C25H30N2O7
chebi:128998				1-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		690.837	InChI=1S/C37H53F3N4O5/c1-25-21-44(26(2)24-45)35(46)32-20-31(42-36(47)41-30-15-13-29(14-16-30)37(38,39)40)17-18-33(32)49-27(3)10-8-9-19-48-34(25)23-43(4)22-28-11-6-5-7-12-28/h13-18,20,25-28,34,45H,5-12,19,21-24H2,1-4H3,(H2,41,42,47)/t25-,26+,27+,34+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)CC4CCCCC4	PEUKOTPXCYQHOA-GLBCCIBASA-N	C37H53F3N4O5		chebi:24995		lincs	LSM-40550;	;formula	C37H53F3N4O5
chebi:70373				effusanin D		448.50610	[H][C@@]12CC[C@H]3C[C@]1(C(=O)C3=C)[C@@]1(O)OC[C@]22[C@H](CC[C@@](C)(COC(C)=O)[C@@]2([H])[C@@H]1O)OC(C)=O	C24H32O8	InChI=1S/C24H32O8/c1-12-15-5-6-16-22-11-31-24(29,23(16,9-15)19(12)27)20(28)18(22)21(4,10-30-13(2)25)8-7-17(22)32-14(3)26/h15-18,20,28-29H,1,5-11H2,2-4H3/t15?,16-,17-,18+,20-,21-,22+,23-,24-/m0/s1	IYWHJYKWKCMAGI-VLZCAWOASA-N				pmid	20949916;	;formula	C24H32O8
chebi:61113				alpha,N-(epsilon,N-DNP-aminocaproyl)-epsilon,N-DNP-L-lysine dicyclohexylammonium salt		DNP-DNP	dicyclohexylammonium N(6)-(2,4-dinitrophenyl)-N(2)-{6-[(2,4-dinitrophenyl)amino]hexanoyl}-L-lysinate	N-cyclohexylcyclohexanaminium (2S)-6-[(2,4-dinitrophenyl)amino]-2-({6-[(2,4-dinitrophenyl)amino]hexanoyl}amino)hexanoate	UTICXMJDWITBEH-BDQAORGHSA-N	772.84510	C1CCC(CC1)[NH2+]C1CCCCC1.[O-]C(=O)[C@H](CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)NC(=O)CCCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O	InChI=1S/C24H29N7O11.C12H23N/c32-23(7-2-1-4-12-25-18-10-8-16(28(35)36)14-21(18)30(39)40)27-20(24(33)34)6-3-5-13-26-19-11-9-17(29(37)38)15-22(19)31(41)42;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8-11,14-15,20,25-26H,1-7,12-13H2,(H,27,32)(H,33,34);11-13H,1-10H2/t20-;/m0./s1	N-cyclohexylcyclohexanaminium N(6)-(2,4-dinitrophenyl)-N(2)-{6-[(2,4-dinitrophenyl)amino]hexanoyl}-L-lysinate	C36H52N8O11				pmid	4139229;	;formula	C36H52N8O11
chebi:123033				N-[(1R,3S,4aR,9aS)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C1CC1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	437.489	C24H27N3O5	LGHYMYOTKHNHQJ-GBPFJNKXSA-N	InChI=1S/C24H27N3O5/c28-13-21-23-19(9-17(31-21)10-22(29)26-11-14-3-4-14)18-8-16(5-6-20(18)32-23)27-24(30)15-2-1-7-25-12-15/h1-2,5-8,12,14,17,19,21,23,28H,3-4,9-11,13H2,(H,26,29)(H,27,30)/t17-,19+,21+,23-/m0/s1				lincs	LSM-34476;	;formula	C24H27N3O5
chebi:102037				LSM-13397		InChI=1S/C27H33F3N2O4/c1-18-14-32(19(2)16-33)26(35)23-11-7-6-10-22(23)21-9-5-4-8-20(21)17-36-24(18)15-31(3)25(34)12-13-27(28,29)30/h4-11,18-19,24,33H,12-17H2,1-3H3/t18-,19-,24-/m0/s1	VGVIGMMHZQAXDN-JXQFQVJHSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CO	C27H33F3N2O4	506.558		chebi:29348		lincs	LSM-13397;	;formula	C27H33F3N2O4
chebi:64195				ritanserin		R-55667	ritanserin	C27H25F2N3OS	R 55,667	6-(2-(4-(bis(p-fluorophenyl)methylene)-piperidino)ethyl)-7-methyl-5H-thiazolo-(3,2-a)pyrimidin-5-one	ritanserinum	477.56900	JUQLTPCYUFPYKE-UHFFFAOYSA-N	Cc1nc2sccn2c(=O)c1CCN1CCC(CC1)=C(c1ccc(F)cc1)c1ccc(F)cc1	ritanserina	ritanserine	InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3	6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one				wikipedia	Ritanserin;	;lincs	LSM-2906;	;kegg	D05738;	;formula	C27H25F2N3OS;	;cas	87051-43-2;	;patent	US4533665;	;reaxys	4913835;	;pmid	18801405	8974378	12905101	11897543	20825390
chebi:90592				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d16:1)		alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylhexadecasphingosine	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(d16:1)	alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylhexadecasphing-4-enine	913.978	O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O	ganglioside GM3(d16:1)	C40H69N2O21R		chebi:36544		formula	C40H69N2O21R
chebi:17835		chebi:39868	chebi:21028	chebi:11651	chebi:12986	chebi:1267		2-phospho-D-glyceric acid		2-PHOSPHOGLYCERIC ACID	D-Glycerate 2-phosphate	186.05720	C3H7O7P	InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1	2-phospho-D-glycerate	D-glycerate 2-phosphate	(2R)-3-hydroxy-2-(phosphonooxy)propanoic acid	GXIURPTVHJPJLF-UWTATZPHSA-N	2-Phospho-D-glycerate	OC[C@@H](OP(O)(O)=O)C(O)=O		chebi:24344		pdbechem	2PG;	;kegg	C00631;	;hmdb	HMDB03391;	;formula	C3H7O7P;	;metacyc	2-PG;	;drugbank	DB03465;	;pmid	15299448	24430205	22750626;	;knapsack	C00000123;	;reaxys	1726823
chebi:27540		chebi:5703	chebi:43306	chebi:24575		hexanoyl-CoA		Coenzyme A, S-hexanoate	CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	S-hexanoyl-coenzyme-A	3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(hexanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)	S-Hexanoyl-coenzym-A	C27H46N7O17P3S	InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1	Hexanoyl-coenzyme A	OEXFMSFODMQEPE-HDRQGHTBSA-N	S-hexanoyl-CoA	865.67840	n-hexanoyl-coenzyme A	caproyl-CoA	hexanoyl-CoA	n-hexanoyl-CoA	caproyl-coenzyme A	Hexanoyl-CoA		chebi:61907		beilstein	78347;	;pdbechem	HXC;	;kegg	C05270;	;hmdb	HMDB02845;	;formula	C27H46N7O17P3S;	;cas	5060-32-2;	;drugbank	DB02563;	;pmid	19501572	19581347	7988059	19391105	18215412	7370014;	;reaxys	78347
chebi:130360				1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		InChI=1S/C36H48N4O7S/c1-25-14-17-31(18-15-25)48(44,45)39(5)23-34-26(2)22-40(27(3)24-41)35(42)32-21-30(38-36(43)37-29-12-7-6-8-13-29)16-19-33(32)47-28(4)11-9-10-20-46-34/h6-8,12-19,21,26-28,34,41H,9-11,20,22-24H2,1-5H3,(H2,37,38,43)/t26-,27-,28-,34-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)C	680.856	C36H48N4O7S	NUFPJBMQCUUNGC-NWWIOOOSSA-N		chebi:24995		lincs	LSM-41909;	;formula	C36H48N4O7S
chebi:62828				methylbimane		syn-bimane	192.21450	2,3,5,6-tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione	bimane	VWKNUUOGGLNRNZ-UHFFFAOYSA-N	syn-(methyl,methyl)bimane	InChI=1S/C10H12N2O2/c1-5-7(3)11-8(4)6(2)10(14)12(11)9(5)13/h1-4H3	C10H12N2O2	Cc1c(C)c(=O)n2n1c(C)c(C)c2=O				reaxys	743974;	;formula	C10H12N2O2;	;pmid	21228815
chebi:114034				N-[[(2R,3S)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)F)O[C@H]1CN(C)C(=O)C)[C@H](C)CO	C25H28FN3O4	InChI=1S/C25H28FN3O4/c1-16-13-29(17(2)15-30)25(32)22-11-20(6-5-19-7-9-21(26)10-8-19)12-27-24(22)33-23(16)14-28(4)18(3)31/h7-12,16-17,23,30H,13-15H2,1-4H3/t16-,17+,23-/m0/s1	XVANEVHAXZLZTM-MFEFFIJZSA-N	453.507				lincs	LSM-25466;	;formula	C25H28FN3O4
chebi:67130				2,4-dinitrophenetole		2,4-dinitrophenyl ethyl ether	C8H8N2O5	CCOc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O	212.15950	YSOKMOXAGMIZFZ-UHFFFAOYSA-N	1-ethoxy-2,4-dinitrobenzene	InChI=1S/C8H8N2O5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3		chebi:35618		beilstein	1884582;	;cas	610-54-8;	;pmid	1650428	5677031;	;formula	C8H8N2O5;	;reaxys	1884582
chebi:86976				diacylglycerol 34:5		[*]OCC(CO[*])O[*]	diacylglycerol (34:5)	586.8852	C37H62O5	DG(34:5)		chebi:18035		pmid	23740967;	;formula	C37H62O5
chebi:90882				3,4-dichlorocatechol		3,4-dichlorobenzene-1,2-diol	HFSXRRTUWAPWSJ-UHFFFAOYSA-N	C1(=C(C(=CC=C1O)Cl)Cl)O	DCBZ	3,4-dichlorocatechol	C6H4Cl2O2	179.001	InChI=1S/C6H4Cl2O2/c7-3-1-2-4(9)6(10)5(3)8/h1-2,9-10H		chebi:23699		cas	3978-67-4;	;pmid	3281582	2013566	15487783	25178722	16348405	1987135	16030237	24196130;	;formula	C6H4Cl2O2;	;reaxys	2089512
chebi:8419				pristinamycin IC		2-D-Alanine-4-[4-(dimethylamino)-N-methyl-L-phenylalanine]virginiamycin S1	BYRKDHSWMQLYJB-UHFFFAOYSA-N	Vernamycin B gamma	C44H52N8O10	InChI=1S/C44H52N8O10/c1-25-41(58)51-21-10-13-31(51)42(59)50(5)33(23-27-15-17-29(18-16-27)49(3)4)43(60)52-22-19-30(53)24-32(52)38(55)48-36(28-11-7-6-8-12-28)44(61)62-26(2)35(39(56)46-25)47-40(57)37-34(54)14-9-20-45-37/h6-9,11-12,14-18,20,25-26,31-33,35-36,54H,10,13,19,21-24H2,1-5H3,(H,46,56)(H,47,57)(H,48,55)	852.933	CC1OC(=O)C(NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccc(cc2)N(C)C)N(C)C(=O)C2CCCN2C(=O)C(C)NC(=O)C1NC(=O)c1ncccc1O)c1ccccc1	Pristinamycin IC		chebi:35213		cas	28979-74-0;	;kegg	C11617;	;formula	C44H52N8O10
chebi:6331				erythro-4-hydroxy-L-glutamate(1-)		erythro-4-hydroxy-L-glutamate	InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,3+/m0/s1	(4S)-4-hydroxy-L-glutamate	HBDWQSHEVMSFGY-STHAYSLISA-M	162.12076	C5H8NO5	(2S,4R)-2-ammonio-4-hydroxypentanedioate	[NH3+][C@@H](C[C@@H](O)C([O-])=O)C([O-])=O		chebi:59814	chebi:35695		kegg	C05947;	;formula	C5H8NO5
chebi:100775				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(4-morpholinyl)propyl]acetamide		541.660	C25H39N3O8S	InChI=1S/C25H39N3O8S/c1-33-20-4-2-5-22(14-20)37(31,32)28-16-19(29)17-35-18-24-23(28)7-6-21(36-24)15-25(30)26-8-3-9-27-10-12-34-13-11-27/h2,4-5,14,19,21,23-24,29H,3,6-13,15-18H2,1H3,(H,26,30)/t19-,21+,23+,24-/m1/s1	KOAYSPOFMXWQDS-BKXMBWNOSA-N	COC1=CC(=CC=C1)S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)NCCCN4CCOCC4)O		chebi:35358		lincs	LSM-12149;	;formula	C25H39N3O8S
chebi:25479				naphthalenone		naphthalenones		chebi:3992		formula	
chebi:114377				1-(3,5-dimethyl-1-piperidinyl)-2,3-diphenyl-2-propen-1-one		JOJVYEUWFFQKCZ-UHFFFAOYSA-N	319.441	InChI=1S/C22H25NO/c1-17-13-18(2)16-23(15-17)22(24)21(20-11-7-4-8-12-20)14-19-9-5-3-6-10-19/h3-12,14,17-18H,13,15-16H2,1-2H3	C22H25NO	CC1CC(CN(C1)C(=O)C(=CC2=CC=CC=C2)C3=CC=CC=C3)C				lincs	LSM-25837;	;formula	C22H25NO
chebi:117081				1-(phenylmethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea		InChI=1S/C18H20N2S/c21-18(19-13-14-7-2-1-3-8-14)20-17-12-6-10-15-9-4-5-11-16(15)17/h1-5,7-9,11,17H,6,10,12-13H2,(H2,19,20,21)	296.432	QMPKYZMMCRCHNT-UHFFFAOYSA-N	C18H20N2S	C1CC(C2=CC=CC=C2C1)NC(=S)NCC3=CC=CC=C3				lincs	LSM-28528;	;formula	C18H20N2S
chebi:118054				1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]-3-(4-methoxyphenyl)urea		InChI=1S/C23H28N6O4/c1-32-17-7-5-16(6-8-17)25-23(31)26-20-10-9-18(33-22(20)15-30)11-13-29-14-21(27-28-29)19-4-2-3-12-24-19/h2-8,12,14,18,20,22,30H,9-11,13,15H2,1H3,(H2,25,26,31)/t18-,20+,22-/m1/s1	YPLZJHKSEUDEKT-KAGYGMCKSA-N	COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCN3C=C(N=N3)C4=CC=CC=N4	452.507	C23H28N6O4				lincs	LSM-29503;	;formula	C23H28N6O4
chebi:97135				N-(cyclohexylmethyl)-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(1-methyl-4-imidazolyl)sulfonylamino]-2-oxanyl]acetamide		428.548	InChI=1S/C19H32N4O5S/c1-23-11-19(21-13-23)29(26,27)22-16-8-7-15(28-17(16)12-24)9-18(25)20-10-14-5-3-2-4-6-14/h11,13-17,22,24H,2-10,12H2,1H3,(H,20,25)/t15-,16+,17-/m1/s1	CN1C=C(N=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCC3CCCCC3	C19H32N4O5S	VHNINRJVEBHVBF-IXDOHACOSA-N				lincs	LSM-8514;	;formula	C19H32N4O5S
chebi:106496				(4S,7S,8S)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		ISTJSGUPMUQIIL-CKJXQJPGSA-N	InChI=1S/C23H36N4O5/c1-7-10-24-23(30)27-12-15(2)21(31-6)13-26(5)22(29)19-11-18(25-17(4)28)8-9-20(19)32-14-16(27)3/h8-9,11,15-16,21H,7,10,12-14H2,1-6H3,(H,24,30)(H,25,28)/t15-,16-,21+/m0/s1	448.557	CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C)OC[C@@H]1C)C)OC)C	C23H36N4O5		chebi:24995		lincs	LSM-17854;	;formula	C23H36N4O5
chebi:103990				1,2-ditetradec-7-enoyl-sn-glycero-3-cytidine 5'-diphosphate		893.936	O(C[C@@H](COC(CCCCCC=CCCCCCC)=O)OC(CCCCCC=CCCCCCC)=O)P(OP(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(N=C(C=C2)N)=O)(=O)O)(=O)O	5'-O-[{[{(2R)-2,3-bis[(tetradec-9-enoyl)oxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine	VDJIEKQUDMPHPA-WNAWUNHNSA-N	InChI=1S/C40H69N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48/h13-16,27-28,32-33,37-39,46-47H,3-12,17-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)/t32-,33-,37-,38-,39-/m1/s1	CDP-1,2-ditetradec-7-enoylglycerol	CDP-DG(14:1/14:1)	CDP-1,2-ditetradec-7-enoyl-sn-glycerol	C40H69N3O15P2		chebi:17962		pmid	22817898;	;formula	C40H69N3O15P2
chebi:29540				Avermectin B2a		InChI=1S/C48H74O15/c1-11-24(2)43-28(6)35(49)22-47(63-43)21-33-18-32(62-47)16-15-26(4)42(25(3)13-12-14-31-23-56-45-40(50)27(5)17-34(46(52)59-33)48(31,45)53)60-39-20-37(55-10)44(30(8)58-39)61-38-19-36(54-9)41(51)29(7)57-38/h12-15,17,24-25,28-30,32-45,49-51,53H,11,16,18-23H2,1-10H3/b13-12+,26-15+,31-14+/t24?,25-,28-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47-,48+/m0/s1	891.094	C48H74O15	Avermectin B2a	CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C	CWGATOJEFAKFBK-QJDTYEMPSA-N				cas	65195-57-5;	;kegg	C11975;	;knapsack	C00016540;	;formula	C48H74O15
chebi:65277				dihydroascorbigen 5'-O-beta-D-glucoside		[H][C@@]1(OC(=O)[C@](O)(Cc2c[nH]c3ccccc23)[C@@H]1O)[C@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5'-O-beta-D-glucosyl dihydroascorbigen	InChI=1S/C21H27NO11/c23-7-12-14(25)15(26)16(27)19(31-12)32-13(8-24)17-18(28)21(30,20(29)33-17)5-9-6-22-11-4-2-1-3-10(9)11/h1-4,6,12-19,22-28,30H,5,7-8H2/t12-,13+,14-,15+,16-,17-,18-,19+,21+/m1/s1	VYKGRASPXUUIKX-LGDVWLEWSA-N	469.43920	C21H27NO11				pmid	20673575;	;formula	C21H27NO11;	;reaxys	20690741
chebi:91543				(13S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol		310.431	C[C@]12CCC3C(C1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC	IMSSROKUHAOUJS-VYJKVFMHSA-N	InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17?,18?,19?,20-,21-/m0/s1	C21H26O2				lincs	LSM-1332;	;formula	C21H26O2
chebi:35748		chebi:27315	chebi:78205	chebi:35747		fatty acid ester		fatty acid esters	44.00950	[*]OC([*])=O	CO2R2		chebi:33308		formula	CO2R2
chebi:52236				POPOP		InChI=1S/C24H16N2O2/c1-3-7-17(8-4-1)21-15-25-23(27-21)19-11-13-20(14-12-19)24-26-16-22(28-24)18-9-5-2-6-10-18/h1-16H	1,4-Bis(5-phenyloxazol-2-yl)benzene	c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)-c1ncc(o1)-c1ccccc1	p-Bis(5-phenyloxazol-2-yl)benzene	C24H16N2O2	2,2'-benzene-1,4-diylbis(5-phenyl-1,3-oxazole)	364.39600	2,2'-p-Phenylenebis(5-phenyloxazole)	MASVCBBIUQRUKL-UHFFFAOYSA-N				beilstein	325741;	;cas	1806-34-4;	;formula	C24H16N2O2
chebi:90231				alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)		(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-(octadecanoyl)sphingosine	alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer(d18:1/18:0)	2420.591	C106H182N6O55	GQ1b(d18:1/C18:0)	[C@@]1(O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@H]5[C@@H]([C@@H](O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@H](O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)CO)O)[H])C(O)=O)[C@H]([C@H](O5)CO)O)O)NC(C)=O)(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O[C@]8(O[C@]([C@@H]([C@H](C8)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)CO)O)[H])C(O)=O	LRUVGSYWSFDCIT-VQDJAOHXSA-N	InChI=1S/C106H182N6O55/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-70(133)112-56(57(126)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)50-152-96-83(141)82(140)86(68(48-119)155-96)157-98-85(143)94(167-106(102(150)151)41-61(130)74(110-54(6)124)92(165-106)81(139)67(47-118)161-104(100(146)147)39-59(128)72(108-52(4)122)90(163-104)77(135)63(132)43-114)87(69(49-120)156-98)158-95-75(111-55(7)125)88(78(136)64(44-115)153-95)159-97-84(142)93(79(137)65(45-116)154-97)166-105(101(148)149)40-60(129)73(109-53(5)123)91(164-105)80(138)66(46-117)160-103(99(144)145)38-58(127)71(107-51(3)121)89(162-103)76(134)62(131)42-113/h34,36,56-69,71-98,113-120,126-132,134-143H,8-33,35,37-50H2,1-7H3,(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,133)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/b36-34+/t56-,57+,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,71+,72+,73+,74+,75+,76+,77+,78-,79-,80+,81+,82+,83+,84+,85+,86+,87-,88+,89+,90+,91+,92+,93-,94+,95-,96+,97-,98-,103+,104+,105-,106-/m0/s1	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-(octadecanoyl)-sphing-4-enine		chebi:27515		formula	C106H182N6O55
chebi:88310				(S)-lorglumide(1-)		IEKOTSCYBBDIJC-IBGZPJMESA-M	ClC1=C(C=C(C(=O)N[C@@H](CCC(=O)[O-])C(N(CCCCC)CCCCC)=O)C=C1)Cl	458.399	C22H31Cl2N2O4	InChI=1S/C22H32Cl2N2O4/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28)/p-1/t19-/m0/s1	(S)-lorglumide anion	4-{[(2S)-4-carboxylato-1-(dipentylamino)-1-oxobutan-2-yl]carbamoyl}-1,2-dichlorobenzene		chebi:35757		formula	C22H31Cl2N2O4
chebi:29941				hydridophosphate(1-)		VRUBMEWWHJUCBX-UHFFFAOYSA-N	[PH](-)	phosphanidediyl	PH(-)	Phosphinidene anion	hydridophosphate(1-)	31.98170	InChI=1S/HP/h1H/q-1	[P-][H]	HP				gmelin	280;	;formula	HP
chebi:64813				dimethylbenzoate		dimethylbenzoates		chebi:22718		
chebi:75943				5'-TCAACCGATTTCGGTTAC-3'		C175H223N62O108P17	FKQQBYKOHYIMSO-OTJUDFRHSA-N	InChI=1S/C175H223N62O108P17/c1-70-35-225(170(254)214-153(70)240)122-18-77(94(41-238)311-122)329-347(262,263)295-43-96-78(19-118(313-96)221-13-8-113(177)204-166(221)250)331-349(266,267)304-53-106-90(31-131(323-106)234-66-199-138-145(184)191-62-195-149(138)234)342-360(288,289)306-54-107-88(29-129(324-107)232-64-197-136-143(182)189-60-193-147(136)232)340-357(282,283)298-46-99-79(20-119(316-99)222-14-9-114(178)205-167(222)251)330-348(264,265)296-44-97-80(21-120(314-97)223-15-10-115(179)206-168(223)252)332-350(268,269)308-56-109-92(33-133(326-109)236-68-201-140-151(236)209-163(186)212-160(140)247)344-361(290,291)307-55-108-89(30-130(325-108)233-65-198-137-144(183)190-61-194-148(137)233)341-358(284,285)302-50-103-84(25-125(320-103)228-38-73(4)156(243)217-173(228)257)336-354(276,277)300-48-101-83(24-124(318-101)227-37-72(3)155(242)216-172(227)256)335-353(274,275)299-47-100-82(23-123(317-100)226-36-71(2)154(241)215-171(226)255)334-352(272,273)297-45-98-81(22-121(315-98)224-16-11-116(180)207-169(224)253)333-351(270,271)309-57-110-93(34-134(327-110)237-69-202-141-152(237)210-164(187)213-161(141)248)345-362(292,293)310-58-111-91(32-132(328-111)235-67-200-139-150(235)208-162(185)211-159(139)246)343-359(286,287)303-51-104-85(26-126(321-104)229-39-74(5)157(244)218-174(229)258)337-355(278,279)301-49-102-86(27-127(319-102)230-40-75(6)158(245)219-175(230)259)338-356(280,281)305-52-105-87(28-128(322-105)231-63-196-135-142(181)188-59-192-146(135)231)339-346(260,261)294-42-95-76(239)17-117(312-95)220-12-7-112(176)203-165(220)249/h7-16,35-40,59-69,76-111,117-134,238-239H,17-34,41-58H2,1-6H3,(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H2,176,203,249)(H2,177,204,250)(H2,178,205,251)(H2,179,206,252)(H2,180,207,253)(H2,181,188,192)(H2,182,189,193)(H2,183,190,194)(H2,184,191,195)(H,214,240,254)(H,215,241,255)(H,216,242,256)(H,217,243,257)(H,218,244,258)(H,219,245,259)(H3,185,208,211,246)(H3,186,209,212,247)(H3,187,210,213,248)/t76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+/m0/s1	Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)[C@@H](CO)O2)c(=O)[nH]c1=O	d(T-C-A-A-C-C-G-A-T-T-T-C-G-G-T-T-A-C)	d(TCAACCGATTTCGGTTAC)	5449.54770	5'-d[TCAACCGATTTCGGTTAC]-3'	5'-TpCpApApCpCpGpApTpTpTpCpGpGpTpTpApC-3'				pmid	17512945;	;formula	C175H223N62O108P17
chebi:131271				(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		KUOLKNDJLDMVPT-SIFCLUCFSA-N	C22H29N3O4	399.484	InChI=1S/C22H29N3O4/c1-14-12-25(15(2)13-26)22(27)19-9-17(16-5-7-18(28-4)8-6-16)10-24-21(19)29-20(14)11-23-3/h5-10,14-15,20,23,26H,11-13H2,1-4H3/t14-,15+,20+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@H]1CNC)[C@@H](C)CO				lincs	LSM-25557;	;formula	C22H29N3O4
chebi:79701				17beta-Hydroxy-6alpha-methylandrost-4-en-3-one		InChI=1S/C20H30O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h11-12,14-16,18,22H,4-10H2,1-3H3/t12-,14-,15-,16-,18-,19+,20-/m0/s1	6alpha-Methyltestosterone	302.45100	C20H30O2	QRHBXQAFGLVWFW-JQMFHEMUSA-N	C[C@H]1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12				kegg	C15184;	;formula	C20H30O2
chebi:88382				Isothiocyanatocyclopropane		C1CC1N=C=S	99.155	InChI=1S/C4H5NS/c6-3-5-4-1-2-4/h4H,1-2H2	isothiocyanatocyclopropane	JGFBQFKZKSSODQ-UHFFFAOYSA-N	C4H5NS				hmdb	HMDB61872;	;pmid	24421258;	;formula	C4H5NS
chebi:103509				1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		LMYACBAJSFEPOG-LIHQSLCGSA-N	C35H47N5O5	617.780	InChI=1S/C35H47N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,41H,8-10,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26+,27-,33+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-14853;	;formula	C35H47N5O5
chebi:46791				methoxymethanol		InChI=1S/C2H6O2/c1-4-2-3/h3H,2H2,1H3	62.06784	VHWYCFISAQVCCP-UHFFFAOYSA-N	methoxymethanol	COCO	C2H6O2		chebi:46789		beilstein	1900186;	;cas	4461-52-3;	;gmelin	100639;	;formula	C2H6O2
chebi:91242				glycine betaine hydrate		glycine betaine monohydrate	135.162	(Carboxymethyl)trimethylammonium hydroxide	(trimethylazaniumyl)acetate--water (1/1)	[N+](C)(C)(C)CC(=O)[O-].O	NJZRLXNBGZBREL-UHFFFAOYSA-N	C5H13NO3	InChI=1S/C5H11NO2.H2O/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H2	Betaine monohydrate	trimethylammonioacetate monohydrate	carboxy-N,N,N-trimethylmethanaminium hydroxide	(trimethylazaniumyl)acetate hydrate				cas	590-47-6;	;wikipedia	Betaine;	;pmid	19923702;	;formula	C5H13NO3;	;reaxys	3626258
chebi:125547				[1-[4-(2-naphthalenyl)-2-pyrimidinyl]-4-piperidinyl]methanamine		InChI=1S/C20H22N4/c21-14-15-8-11-24(12-9-15)20-22-10-7-19(23-20)18-6-5-16-3-1-2-4-17(16)13-18/h1-7,10,13,15H,8-9,11-12,14,21H2	318.416	C20H22N4	QHLITPHIARVDJI-UHFFFAOYSA-N	C1CN(CCC1CN)C2=NC=CC(=N2)C3=CC4=CC=CC=C4C=C3				lincs	LSM-37067;	;formula	C20H22N4
chebi:99795				2-[(1R,3S,4aR,9aS)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5	InChI=1S/C28H36N4O5/c33-18-25-27-23(16-21(36-25)17-26(34)29-11-14-32-12-5-2-6-13-32)22-15-20(9-10-24(22)37-27)31-28(35)30-19-7-3-1-4-8-19/h1,3-4,7-10,15,21,23,25,27,33H,2,5-6,11-14,16-18H2,(H,29,34)(H2,30,31,35)/t21-,23+,25+,27-/m0/s1	508.610	VIZOEWJOWGMLTK-BBVYRSAVSA-N	C28H36N4O5				lincs	LSM-11174;	;formula	C28H36N4O5
chebi:84171				4-hydroxy-6-(2-oxoheptadecyl)pyran-2-one		InChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)16-21-17-20(24)18-22(25)26-21/h17-18,24H,2-16H2,1H3	364.51880	C22H36O4	CCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1	4-hydroxy-6-(2-oxoheptadecyl)-2H-pyran-2-one	PWJCIKPTDVJSCJ-UHFFFAOYSA-N		chebi:75885	chebi:17087		pmid	12941968;	;formula	C22H36O4;	;reaxys	23052218
chebi:3755				clomipramine hydrochloride		WIMWMKZEIBHDTH-UHFFFAOYSA-N	clomipramine HCl	Cl.CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12	InChI=1S/C19H23ClN2.ClH/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22;/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3;1H	351.31300	3-chloroimipramine hydrochloride	C19H24Cl2N2	Anafranil	chloroimipramine monohydrochloride	clomipramine monohydrochloride	3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine hydrochloride	3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-aminium chloride				cas	17321-77-6;	;drugbank	DB01242;	;kegg	D00811;	;reaxys	4168494;	;formula	C19H24Cl2N2
chebi:85582				phosphatidylcholine O-42:0		PC(O-42:0)	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	GPCho(O-42:0)	phosphatidylcholine(O-42:0)	860.3211	C50H102NO7P	PC O-42:0		chebi:68489		formula	C50H102NO7P
chebi:125965				(8R,9R,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		C28H33N3O3	InChI=1S/C28H33N3O3/c1-34-26-7-3-2-6-23(26)29-28(33)30-16-4-5-17-31-24(18-30)27(25(31)19-32)22-14-12-21(13-15-22)11-10-20-8-9-20/h2-3,6-7,12-15,20,24-25,27,32H,4-5,8-9,16-19H2,1H3,(H,29,33)/t24-,25-,27+/m0/s1	COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C#CC5CC5	459.581	AHQYKPATUFYNTP-OHSXHVKISA-N				lincs	LSM-37532;	;formula	C28H33N3O3
chebi:83455				5-methyl-1H-benzotriazole		5-methyl-1H-benzotriazole	133.15060	Cc1ccc2[nH]nnc2c1	LRUDIIUSNGCQKF-UHFFFAOYSA-N	5-Tolyltriazole	C7H7N3	Tolutriazole	InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)				cas	136-85-6;	;pmid	24746525	24621328;	;formula	C7H7N3;	;reaxys	116658
chebi:98239				LSM-9618		InChI=1S/C25H29FN2O4/c26-17-8-6-16(7-9-17)18-10-11-20-23-22(25(31)32)19(14-29)21(13-28(20)24(18)30)27(23)12-15-4-2-1-3-5-15/h6-11,15,19,21-23,29H,1-5,12-14H2,(H,31,32)/t19-,21-,22+,23+/m1/s1	440.508	C1CCC(CC1)CN2[C@@H]3CN4C(=CC=C(C4=O)C5=CC=C(C=C5)F)[C@H]2[C@H]([C@@H]3CO)C(=O)O	CWPRWIPOMXTHMO-LGKPFJOYSA-N	C25H29FN2O4				lincs	LSM-9618;	;formula	C25H29FN2O4
chebi:18198		chebi:1943		4-amino-4-deoxychorismic acid		225.19808	C10H11NO5	N[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O	OIUJHGOLFKDBSU-HTQZYQBOSA-N	ADC	InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1	(3R,4R)-4-amino-3-[(1-carboxyethenyl)oxy]cyclohexa-1,5-diene-1-carboxylic acid		chebi:35692		kegg	C11355;	;knapsack	C00000730;	;reaxys	4317064;	;formula	C10H11NO5
chebi:107548				3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-furanylmethyl)-5-tetrazolyl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one		C26H24N6O4	484.508	InChI=1S/C26H24N6O4/c1-17-4-6-22-19(9-17)11-20(26(33)27-22)13-31(12-18-5-7-23-24(10-18)36-16-35-23)15-25-28-29-30-32(25)14-21-3-2-8-34-21/h2-11H,12-16H2,1H3,(H,27,33)	KYIWUANOGAVPOM-UHFFFAOYSA-N	CC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC4=C(C=C3)OCO4)CC5=NN=NN5CC6=CC=CO6				lincs	LSM-18904;	;formula	C26H24N6O4
chebi:96376				N-[[(2S,3R)-8-(4-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(2-pyridinyl)acetamide		C28H31FN4O4	506.570	ZMBSZSRZHSICHB-HHJKRLRDSA-N	InChI=1S/C28H31FN4O4/c1-18-15-33(19(2)17-34)28(36)24-12-21(20-7-9-22(29)10-8-20)14-31-27(24)37-25(18)16-32(3)26(35)13-23-6-4-5-11-30-23/h4-12,14,18-19,25,34H,13,15-17H2,1-3H3/t18-,19+,25-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)F)O[C@@H]1CN(C)C(=O)CC4=CC=CC=N4)[C@@H](C)CO				lincs	LSM-7755;	;formula	C28H31FN4O4
chebi:39242				cis-beta-farnesene		beta-cis-farnesene	cis-beta-farnesene	CC(C)=CCC\\C(C)=C/CCC(=C)C=C	JSNRRGGBADWTMC-QINSGFPZSA-N	(6Z)-7,11-dimethyl-3-methylenedodeca-1,6,10-triene	beta-(Z)-farnesene	InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12-	(6Z)-7,11-dimethyl-3-methylene-1,6,10-dodecatriene	(Z)-beta-farnesene	C15H24	204.35106		chebi:39241		cas	28973-97-9;	;beilstein	1840985;	;formula	C15H24
chebi:87570				isobutyl decanoate		AXTPGRJJIGEOOY-UHFFFAOYSA-N	228.371	n-Capric acid isobutyl ester	C14H28O2	InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-14(15)16-12-13(2)3/h13H,4-12H2,1-3H3	2-methylpropyl decanoate	O(C(CCCCCCCCC)=O)CC(C)C	Isobutyl decanoate		chebi:87658		cas	30673-38-2;	;hmdb	HMDB59865;	;pmid	4055952;	;formula	C14H28O2;	;reaxys	8320376
chebi:76474				(2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA(4-)		1214.24100	C53H82N7O17P3S	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,17Z,20Z,23Z,26Z,29Z)-dotriaconta-2,17,20,23,26,29-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C53H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,32-33,40-42,46-48,52,63-64H,4,7,10,13,16,19-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,33-32+/t42-,46-,47-,48+,52-/m1/s1	2trans,17cis,20cis,23cis,26cis,29cis-dotriacontahexaenoyl-CoA(4-)	(2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-coenzyme A(4-)	NROCEZUQNQCDIT-HAZLEPNUSA-J	(2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA		chebi:58856		formula	C53H82N7O17P3S
chebi:52078				FM 4-64 dye		FM4-64	4-[6-[4-(diethylamino)phenyl]-1,3,5-hexatrien-1-yl]-1-[3-(triethylammonio)propyl]-pyridiniumbromide	663.61300	YLCOJTKDARPCKE-UHFFFAOYSA-L	4-{6-[4-(dibutylamino)phenyl]hexa-1,3,5-trien-1-yl}-1-[3-(triethylammonio)propyl]pyridinium dibromide	[Br-].[Br-].CCCCN(CCCC)c1ccc(C=CC=CC=Cc2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1	InChI=1S/C34H53N3.2BrH/c1-6-11-27-36(28-12-7-2)34-22-20-32(21-23-34)18-15-13-14-16-19-33-24-29-35(30-25-33)26-17-31-37(8-3,9-4)10-5;;/h13-16,18-25,29-30H,6-12,17,26-28,31H2,1-5H3;2*1H/q+2;;/p-2	C34H53Br2N3				pmid	19542008	18778426	21264209	16291501	17052249	22105025	22485566	10849201	10070780	18778427;	;formula	C34H53Br2N3;	;reaxys	23884566
chebi:67432				8-methoxy-9-O-angeloylthymol		C16H22O4	DLYGIKVZDGBGDN-SDQBBNPISA-N	278.34350	COC(C)(COC(=O)C(\\C)=C/C)c1ccc(C)cc1O	2-(2-Hydroxy-4-methylphenyl)-2-methoxypropyl (2Z)-2-methyl-2-butenoate	InChI=1S/C16H22O4/c1-6-12(3)15(18)20-10-16(4,19-5)13-8-7-11(2)9-14(13)17/h6-9,17H,10H2,1-5H3/b12-6-		chebi:59859		pmid	21391659;	;formula	C16H22O4
chebi:105865				2-(4-chlorophenyl)-N-[(2-hydroxy-5-methylanilino)-sulfanylidenemethyl]acetamide		BGSXHNNWYPKQIQ-UHFFFAOYSA-N	CC1=CC(=C(C=C1)O)NC(=S)NC(=O)CC2=CC=C(C=C2)Cl	InChI=1S/C16H15ClN2O2S/c1-10-2-7-14(20)13(8-10)18-16(22)19-15(21)9-11-3-5-12(17)6-4-11/h2-8,20H,9H2,1H3,(H2,18,19,21,22)	334.822	C16H15ClN2O2S				lincs	LSM-17226;	;formula	C16H15ClN2O2S
chebi:62415		chebi:8490		propanoyl-AMP		propionyl-AMP	5'-O-[hydroxy(propanoyloxy)phosphoryl]adenosine	403.28450	C13H18N5O8P	ZGNGGJLVZZHLQM-ZRFIDHNTSA-N	CCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	propanoyl-adenosine monophosphate	InChI=1S/C13H18N5O8P/c1-2-7(19)26-27(22,23)24-3-6-9(20)10(21)13(25-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H,22,23)(H2,14,15,16)/t6-,9-,10-,13-/m1/s1	propanoyl-AMP	Propionyladenylate	5'-O-[hydroxy(propionyloxy)phosphoryl]adenosine	5'-adenylic acid propanoic acid anhydride	Propionyl-adenosine monophosphate	5'-adenylic acid propionic acid anhydride		chebi:37021		kegg	C05983;	;pmid	11841231	4370933;	;formula	C13H18N5O8P;	;reaxys	64586
chebi:99370				1-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-methoxyphenyl)urea		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	InChI=1S/C29H40N4O5/c1-19-15-33(16-21-9-10-21)20(2)18-38-26-12-11-23(14-25(26)28(34)32(3)17-27(19)37-5)31-29(35)30-22-7-6-8-24(13-22)36-4/h6-8,11-14,19-21,27H,9-10,15-18H2,1-5H3,(H2,30,31,35)/t19-,20-,27+/m1/s1	C29H40N4O5	NFEVTECKVPPYCJ-DVHCVUMVSA-N	524.653		chebi:24995		lincs	LSM-10749;	;formula	C29H40N4O5
chebi:94584				2-(4-acetamidophenyl)acetic acid		193.200	InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)	CC(=O)NC1=CC=C(C=C1)CC(=O)O	MROJXXOCABQVEF-UHFFFAOYSA-N	C10H11NO3		chebi:13248	chebi:22160		lincs	LSM-5475;	;formula	C10H11NO3
chebi:68346				arauridine		Uracil, 1-beta-D-arabinofuranosyl-	C9H12N2O6	2,4(1H,3H)-Pyrimidinedione, 1-beta-D-arabinofuranosyl-	OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	Spongouridine	InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7+,8-/m1/s1	DRTQHJPVMGBUCF-CCXZUQQUSA-N	244.20140				cas	3083-77-0;	;kegg	C16745;	;pmid	21261296;	;formula	C9H12N2O6
chebi:29195		chebi:23419	chebi:14037		cyanate		InChI=1S/CHNO/c2-1-3/h3H/p-1	nitridooxidocarbonate(1-)	Zyanat	[C(N)O](-)	CNO	42.01684	OCN(-)	Cyanat	cyanate ion	[O-]C#N	cyanate	XLJMAIOERFSOGZ-UHFFFAOYSA-M				cas	71000-82-3	661-20-1;	;um-bbd_compid	c0568;	;kegg	C01417;	;formula	CNO
chebi:90390				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)		O[C@@H]1[C@H](O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)CO)O)NC(C)=O)[C@H]([C@H](O[C@@H]5[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]5O)O)CO)O[C@@H]1CO)O	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(1-)	1096.966	C41H66N3O31R2	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	IV3NeuAc-nLc4Cer(1-)		chebi:79346		pmid	9299472;	;formula	C41H66N3O31R2
chebi:32092				Repirinast		Repirinast	C20H21NO5				cas	73080-51-0;	;kegg	D01890;	;formula	C20H21NO5
chebi:124540				(2S,3R)-8-(dimethylamino)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		349.468	WTLSFXRNHZPOMH-QWQRMKEZSA-N	InChI=1S/C19H31N3O3/c1-13-10-22(14(2)12-23)19(24)16-9-15(21(5)6)7-8-17(16)25-18(13)11-20(3)4/h7-9,13-14,18,23H,10-12H2,1-6H3/t13-,14+,18-/m1/s1	C19H31N3O3	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C)[C@@H](C)CO		chebi:23665		lincs	LSM-35982;	;formula	C19H31N3O3
chebi:27648		chebi:1641	chebi:20172		3-oxohexanoyl-CoA		CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22+,26-/m1/s1	NFOYYXQAVVYWKV-HDRQGHTBSA-N	adenosine 3'-phosphoric acid 5'-[diphosphoric acid P(2)-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(3-oxohexanoylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester	3-Ketohexanoyl-coenzyme A	3-oxohexanoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxohexanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}	Coenzyme A, S-(3-oxohexanoate)	C27H44N7O18P3S	879.66192	3-Oxohexanoyl-CoA	3-Ketohexanoyl-CoA		chebi:15489		cas	19774-86-8;	;kegg	C05269;	;hmdb	HMDB03943;	;pmid	1550553	344310;	;formula	C27H44N7O18P3S
chebi:5870				imidacloprid		1-((6-chloro-3-pyridinyl)methyl)-N-nitro-2-imidazolidinimine	1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine	InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)	Imidacloprid	[O-][N+](=O)N=C1NCCN1Cc1ccc(Cl)nc1	YWTYJOPNNQFBPC-UHFFFAOYSA-N	255.66100	1-((6-chloro-3-pyridyl)methyl)-N-nitro-2-imidazolidinimine	IMD	C9H10ClN5O2		chebi:39172		wikipedia	Imidacloprid;	;pesticides	imidacloprid;	;kegg	C11110;	;formula	C9H10ClN5O2;	;cas	105827-78-9	138261-41-3;	;patent	US4742060	EP192060;	;beilstein	5444268;	;reaxys	5444268;	;pmid	22083888	22375595	25666568	18190949	11673842	16156564	25467410	16690142	11699773	22200056	25840341	22461500	22119037	25557105	19962320	25826181	12720336	22290795	18973940	25342464	25612154	25618634	22370410	14747770	18348816	24515672	15922528	22459587	22022787	16453147	18188485	11872245	11502148	14690387	25607931	22375594	25837412	15212911	25314907	15154510	16539142	22395200	16160767	15246549	18069649	25155403	22224401	16406588	19916392	22447470	25492586	25755197	12146171	25597673	22420257	18977458	25799432	18924117	16845714	22228315	22398690
chebi:64787				(+)-6-endo-hydroxycamphor		(1S,4R,6R)-6-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one	168.23280	CC1(C)[C@@H]2C[C@@H](O)[C@@]1(C)C(=O)C2	UNOCSJVDJYDPTN-XSSZXYGBSA-N	C10H16O2	InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3/t6-,7-,10+/m1/s1	(+)-6-endo-hydroxycamphor		chebi:64814		pmid	12172608;	;reaxys	7757708;	;formula	C10H16O2;	;metacyc	CPD-14180
chebi:104284				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@@H]1C)C)OC)C	445.596	InChI=1S/C25H39N3O4/c1-6-12-28-14-17(2)23(31-5)15-27(4)25(30)21-13-20(26-24(29)19-8-7-9-19)10-11-22(21)32-16-18(28)3/h10-11,13,17-19,23H,6-9,12,14-16H2,1-5H3,(H,26,29)/t17-,18-,23+/m0/s1	C25H39N3O4	JELNQRUVVFGWSZ-IUKKYPGJSA-N		chebi:24995		lincs	LSM-15649;	;formula	C25H39N3O4
chebi:98895				(3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		InChI=1S/C29H34FN3O4S/c1-29(2,3)38(36)33-18-22-17-24(28(35)31-12-14-37-4)32-27(26(22)25(33)11-13-34)21-9-5-7-19(15-21)20-8-6-10-23(30)16-20/h5-10,15-17,25,34H,11-14,18H2,1-4H3,(H,31,35)/t25-,38?/m0/s1	C29H34FN3O4S	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)F)C(=O)NCCOC	539.664	RYACMGXBLHGDBX-RAMHPWKZSA-N				lincs	LSM-10274;	;formula	C29H34FN3O4S
chebi:35593				4H-pyran		4H-pyran	MRUWJENAYHTDQG-UHFFFAOYSA-N	InChI=1S/C5H6O/c1-2-4-6-5-3-1/h2-5H,1H2	82.10050	C5H6O	C1C=COC=C1		chebi:35594		beilstein	1421312;	;cas	289-65-6;	;formula	C5H6O
chebi:92422				LSM-2525		271.398	CN1CC[C@@]23CCCC[C@H]2[C@@H]1CC4=C3C=C(C=C4)OC	C18H25NO	MKXZASYAUGDDCJ-SZMVWBNQSA-N	InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17-,18-/m0/s1				lincs	LSM-2525;	;formula	C18H25NO
chebi:69177				18-hydroxymanool		Labda-8(20),14-diene-13,19-diol	InChI=1S/C20H34O2/c1-6-19(4,22)13-10-16-15(2)8-9-17-18(3,14-21)11-7-12-20(16,17)5/h6,16-17,21-22H,1-2,7-14H2,3-5H3/t16-,17-,18?,19-,20+/m0/s1	C20H34O2	306.48280	[H][C@@]12CCC(=C)[C@H](CC[C@@](C)(O)C=C)[C@@]1(C)CCCC2(C)CO	IERFAZQCIAZODG-XIBWBMNSSA-N				pmid	22122667;	;formula	C20H34O2
chebi:97395				(2R,3S,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile		C21H26N2O3S	FMUUBOBUXMLTIS-HBMCJLEFSA-N	InChI=1S/C21H26N2O3S/c1-2-27(25,26)23-19(14-22)21(20(23)15-24)18-12-10-17(11-13-18)9-5-8-16-6-3-4-7-16/h10-13,16,19-21,24H,2-4,6-8,15H2,1H3/t19-,20+,21-/m0/s1	CCS(=O)(=O)N1[C@@H]([C@H]([C@@H]1C#N)C2=CC=C(C=C2)C#CCC3CCCC3)CO	386.510				lincs	LSM-8774;	;formula	C21H26N2O3S
chebi:17362		chebi:15007	chebi:8727		quinoline		InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H	benzo[b]pyridine	129.15860	Chinolin	quinoline	SMWDFEZZVXVKRB-UHFFFAOYSA-N	c1ccc2ncccc2c1	Quinoline	C9H7N				wikipedia	Quinoline;	;cas	91-22-5;	;kegg	C06413;	;hmdb	HMDB33731;	;formula	C9H7N;	;gmelin	27201;	;beilstein	107477;	;metacyc	QUINOLINE;	;reaxys	107477;	;knapsack	C00026478;	;pmid	16406213	8070089
chebi:76754				N-2-hydroxystearoylsphingosine		N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxyoctadecanamide	2-OH-C18 :0 Ceramide	581.95320	CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCCCCC	N-2-hydroxyoctadecanoylsphingosine	Cer(d18:1/18:0(2OH))	N-(2-hydroxyoctadecanoyl)-4-sphingenine	ZNZKGWLGVHSOIV-LVTSMTQESA-N	C36H71NO4	N-2-hydroxyoctadecanoyl ceramide	InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(40)36(41)37-33(32-38)34(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-35,38-40H,3-27,29,31-32H2,1-2H3,(H,37,41)/b30-28+/t33-,34+,35?/m0/s1		chebi:16456		reaxys	8962914;	;formula	C36H71NO4
chebi:16284		chebi:42290	chebi:19238	chebi:10491	chebi:14069		dATP		InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1	Deoxyadenosine triphosphate	SUYVUBYJARFZHO-RRKCRQDMSA-N	2'-deoxyadenosine 5'-(tetrahydrogen triphosphate)	491.18160	C10H16N5O12P3	Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1	Deoxyadenosine 5'-triphosphate	2'-deoxyadenosine 5'-triphosphate	2'-Deoxyadenosine 5'-triphosphate	dATP		chebi:37042		cas	1927-31-7;	;drugbank	DB03222;	;kegg	C00131;	;formula	C10H16N5O12P3
chebi:32491				solatriose		O-6-Deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-D-galactose	solanine	solasonine	488.43768	C18H32O15	C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-D-galactose	solatriose	InChI=1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7-,8+,9-,10+,11-,12+,13+,14-,15+,16?,17-,18-/m0/s1	XNBZPOHDTUWNMW-QVCHUJKCSA-N	alpha-L-Rhap-(1->2)-[beta-D-Glcp-(1->3)]-D-Gal				cas	528-40-5;	;kegg	G00267;	;formula	C18H32O15
chebi:96200				1-[[(2R,3R)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		KJZOGGIMPWHLRO-MVYHEMRASA-N	581.587	InChI=1S/C30H30F3N5O4/c1-18-15-38(19(2)17-39)28(40)25-12-22(21-6-4-20(13-34)5-7-21)14-35-27(25)42-26(18)16-37(3)29(41)36-24-10-8-23(9-11-24)30(31,32)33/h4-12,14,18-19,26,39H,15-17H2,1-3H3,(H,36,41)/t18-,19+,26+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	C30H30F3N5O4				lincs	LSM-7579;	;formula	C30H30F3N5O4
chebi:51775				coumarin 152		C12H10F3NO2	InChI=1S/C12H10F3NO2/c1-16(2)7-3-4-8-9(12(13,14)15)6-11(17)18-10(8)5-7/h3-6H,1-2H3	257.20855	7-(dimethylamino)-4-(trifluoromethyl)-2H-chromen-2-one	CN(C)c1ccc2c(cc(=O)oc2c1)C(F)(F)F	KDTAEYOYAZPLIC-UHFFFAOYSA-N	2H-1-Benzopyran-2-one, 7-(dimethylamino)-4-(trifluoromethyl)-				cas	53518-14-2;	;beilstein	4319218;	;formula	C12H10F3NO2
chebi:85421				N-(gamma-L-glutamyl)-L-alaninol zwitterion		(2S)-2-azaniumyl-5-{[(2S)-1-hydroxypropan-2-yl]amino}-5-oxopentanoate	204.22360	gamma-glutamyl-L-alaninol	JJWXGBABENFUNJ-WDSKDSINSA-N	C8H16N2O4	InChI=1S/C8H16N2O4/c1-5(4-11)10-7(12)3-2-6(9)8(13)14/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1	C[C@@H](CO)NC(=O)CC[C@H]([NH3+])C([O-])=O				pmid	11976110;	;formula	C8H16N2O4;	;metacyc	CPD-9373
chebi:115611				2-[4-(4-methoxyphenyl)-2-thiazolyl]guanidine		248.306	LFCQUNMSNZYLTF-UHFFFAOYSA-N	C11H12N4OS	COC1=CC=C(C=C1)C2=CSC(=N2)N=C(N)N	InChI=1S/C11H12N4OS/c1-16-8-4-2-7(3-5-8)9-6-17-11(14-9)15-10(12)13/h2-6H,1H3,(H4,12,13,14,15)		chebi:51683		lincs	LSM-27068;	;formula	C11H12N4OS
chebi:96286				N-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		571.687	C29H37N3O7S	BLVPPUGYXWKWFY-IPVFLDMMSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO	InChI=1S/C29H37N3O7S/c1-20-17-32(21(2)19-33)28(34)25-15-22(11-14-29(35)12-5-6-13-29)16-30-27(25)39-26(20)18-31(3)40(36,37)24-9-7-23(38-4)8-10-24/h7-10,15-16,20-21,26,33,35H,5-6,12-13,17-19H2,1-4H3/t20-,21-,26-/m1/s1		chebi:35358		lincs	LSM-7665;	;formula	C29H37N3O7S
chebi:97220				LSM-8599		BENJSVFNXVDSQO-FOUYOVOOSA-N	InChI=1S/C34H39N3O4/c1-23-19-37(24(2)21-38)34(40)33-32(28-16-10-11-17-29(28)36(33)4)27-15-9-8-14-26(27)22-41-30(23)20-35(3)31(39)18-25-12-6-5-7-13-25/h5-17,23-24,30,38H,18-22H2,1-4H3/t23-,24-,30+/m0/s1	C34H39N3O4	553.692	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)CC4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-8599;	;formula	C34H39N3O4
chebi:18014		chebi:13275	chebi:20874	chebi:3277		CMP-3-deoxy-alpha-D-manno-octulosonic acid		InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](O)CO	cytidine 5'-[(3-deoxy-alpha-D-manno-oct-2-ulopyranosonyl) hydrogen phosphate]	543.37320	C17H26N3O15P	YWWJKULNWGRYAS-XKKDATLGSA-N	CMP-KDO				formula	C17H26N3O15P
chebi:76				(-)-annonaine		VZTUKBKUWSHDFM-CYBMUJFWSA-N	265.30650	(7aR)-6,7,7a,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline	(-)-Annonaine	C17H15NO2	[H][C@]12Cc3ccccc3-c3c4OCOc4cc(CCN1)c23	Anonaine	InChI=1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2/t13-/m1/s1				kegg	C09339;	;hmdb	HMDB30348;	;formula	C17H15NO2;	;cas	1862-41-5;	;reaxys	90236;	;knapsack	C00027281	C00001807;	;pmid	20826204	22101086	18305432	21361287
chebi:73048				O-[(4Z)-decenoyl]carnitine		313.43230	InChI=1S/C17H31NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h9-10,15H,5-8,11-14H2,1-4H3/b10-9-	3-[(4Z)-dec-4-enoyloxy]-4-(trimethylazaniumyl)butanoate	OQWOHRPOYAVIOK-KTKRTIGZSA-N	cis-4-decenoylcarnitine	(Z)-dec-4-enoylcarnitine	3-[(4Z)-dec-4-enoyloxy]-4-(trimethylammonio)butanoate	C17H31NO4	CCCCC\\C=C/CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C		chebi:86063		pmid	23315938;	;formula	C17H31NO4
chebi:69769				brachystemin C		C39H56N8O10	CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](C)C(=O)N[C@@H](NC(=O)CNC1=O)C(C)C	SFXXAIZBHQSEFS-JPASZYGRSA-N	796.90950	InChI=1S/C39H56N8O10/c1-7-21(4)30-37(55)40-19-29(49)42-31(20(2)3)44-33(51)22(5)32(50)41-23(6)34(52)45-35(53)26(18-24-12-14-25(48)15-13-24)38(56)47-17-9-11-28(47)39(57)46-16-8-10-27(46)36(54)43-30/h12-15,20-23,26-28,30-31,48H,7-11,16-19H2,1-6H3,(H,40,55)(H,41,50)(H,42,49)(H,43,54)(H,44,51)(H,45,52,53)/t21-,22-,23-,26-,27-,28-,30-,31+/m0/s1		chebi:16670		pmid	21634415;	;formula	C39H56N8O10
chebi:130005				1-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		580.759	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4	WSGOBIVUANXEAU-QNBZCSHPSA-N	InChI=1S/C33H48N4O5/c1-23-19-37(24(2)22-38)32(39)29-18-28(35-33(40)34-27-11-6-5-7-12-27)15-16-30(29)42-25(3)10-8-9-17-41-31(23)21-36(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,38H,8-10,13-14,17,19-22H2,1-4H3,(H2,34,35,40)/t23-,24-,25-,31+/m0/s1	C33H48N4O5		chebi:24995		lincs	LSM-41556;	;formula	C33H48N4O5
chebi:27687		chebi:24048	chebi:5082		flavonol 3-O-D-xylosyl-D-glucoside		C26H28O12	O[C@@H]1COC(OC[C@H]2OC(Oc3c(oc4ccccc4c3=O)-c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	532.49332	InChI=1S/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2/t14-,16-,18+,19-,20+,21-,22-,25?,26?/m1/s1	QBUWNMMELNULIT-VVBIFFPESA-N	4-oxo-2-phenyl-4H-chromen-3-yl 6-O-D-xylopyranosyl-D-glucopyranoside	Flavonol 3-O-D-xylosylglucoside				kegg	C04068;	;formula	C26H28O12
chebi:101194				N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide		C[C@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC	487.029	InChI=1S/C23H32ClFN2O4S/c1-17(13-27(18(2)16-28)14-19-7-5-6-8-22(19)24)23(31-4)15-26(3)32(29,30)21-11-9-20(25)10-12-21/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18+,23-/m1/s1	C23H32ClFN2O4S	IVUAVXPBXQRVFC-IEGUWTFLSA-N		chebi:35358		lincs	LSM-12563;	;formula	C23H32ClFN2O4S
chebi:102828				LSM-14174		KTCZPISMGPPISS-OIIADRAWSA-N	C30H37N3O3	CCCN1[C@@H]2CN3C(=CC=C(C3=O)C4=CCCCC4)[C@H]1[C@H]([C@@H]2CO)C(=O)N5CCC6=CC=CC=C6C5	InChI=1S/C30H37N3O3/c1-2-15-32-26-18-33-25(13-12-23(29(33)35)21-9-4-3-5-10-21)28(32)27(24(26)19-34)30(36)31-16-14-20-8-6-7-11-22(20)17-31/h6-9,11-13,24,26-28,34H,2-5,10,14-19H2,1H3/t24-,26-,27+,28+/m1/s1	487.634				lincs	LSM-14174;	;formula	C30H37N3O3
chebi:115157				N-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C	C22H33N3O5	InChI=1S/C22H33N3O5/c1-7-21(27)23-17-8-9-18-19(10-17)30-13-15(3)25(16(4)26)11-14(2)20(29-6)12-24(5)22(18)28/h8-10,14-15,20H,7,11-13H2,1-6H3,(H,23,27)/t14-,15+,20-/m0/s1	GETIABPODKAIIC-MDOVXXIYSA-N	419.515		chebi:24995		lincs	LSM-26617;	;formula	C22H33N3O5
chebi:18035		chebi:23653	chebi:14135	chebi:4481		diglyceride		Diacylglycerol	Diglyceride	diacylglycerols	diglycerides	a diacylglycerol	C5H6O5R2	[*]OCC(CO[*])O[*]	89.07000	di-O-acylglycerols		chebi:47778		kegg	C00165;	;lipid_maps_class	LMGL0201;	;formula	C5H6O5R2
chebi:118497				N-[(2S,3S,6R)-6-[2-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(3-pyridinyl)acetamide		431.486	CC1=C(C(=NO1)C)NC(=O)NCC[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)CC3=CN=CC=C3	InChI=1S/C21H29N5O5/c1-13-20(14(2)31-26-13)25-21(29)23-9-7-16-5-6-17(18(12-27)30-16)24-19(28)10-15-4-3-8-22-11-15/h3-4,8,11,16-18,27H,5-7,9-10,12H2,1-2H3,(H,24,28)(H2,23,25,29)/t16-,17+,18-/m1/s1	LEDFMEUSPBTDMF-FGTMMUONSA-N	C21H29N5O5				lincs	LSM-29946;	;formula	C21H29N5O5
chebi:100979				LSM-12352		C25H30N4O4	InChI=1S/C25H30N4O4/c1-28(2)24(32)15-6-3-5-14(11-15)17-9-10-20-22-21(23(31)26-16-7-4-8-16)18(13-30)19(27-22)12-29(20)25(17)33/h3,5-6,9-11,16,18-19,21-22,27,30H,4,7-8,12-13H2,1-2H3,(H,26,31)/t18-,19-,21+,22+/m1/s1	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C3[C@H]4[C@H]([C@@H]([C@H](N4)CN3C2=O)CO)C(=O)NC5CCC5	NFKFSUDWHJDXEV-WKDRNLAYSA-N	450.531				lincs	LSM-12352;	;formula	C25H30N4O4
chebi:55319				tetrapropylammonium		186.35740	C12H28N	Tetrapropylamine	CCC[N+](CCC)(CCC)CCC	OSBSFAARYOCBHB-UHFFFAOYSA-N	N,N,N-tripropylpropan-1-aminium	InChI=1S/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1	N,N,N-tripropyl-1-propanaminium		chebi:35267		beilstein	1748523;	;cas	13010-31-6;	;pmid	22297854;	;formula	C12H28N;	;reaxys	1748523
chebi:69919				Hydrastine		[H][C@@]1(OC(=O)c2c(OC)c(OC)ccc12)[C@]1([H])N(C)CCc2cc3OCOc3cc12	JZUTXVTYJDCMDU-MOPGFXCFSA-N	383.39450	C21H21NO6	InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1	(3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one				cas	118-08-1;	;lincs	LSM-2035;	;pmid	21661731;	;formula	C21H21NO6
chebi:8066				phenindione		222.23870	NFBAXHOPROOJAW-UHFFFAOYSA-N	2-phenyl-1H-indene-1,3(2H)-dione	PID	2-Phenyl-1,3-indandione	C15H10O2	InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H	O=C1C(C(=O)c2ccccc12)c1ccccc1	2-phenyl-1,3-diketohydrindene	fenindiona	phenindionum	phenindione	Phenindione	2-phenyl-1,3(2H)-Indenedione		chebi:67265	chebi:76224		wikipedia	Phenindione;	;beilstein	1911699;	;lincs	LSM-5784;	;kegg	D08354	C07584;	;formula	C15H10O2;	;cas	83-12-5;	;drugbank	DB00498
chebi:28802		chebi:24052	chebi:13639	chebi:71969		flavonols		C15HO3R9	229.16660	3-hydroxyflavones	a flavonol	Oc1c(oc2c([*])c([*])c([*])c([*])c2c1=O)-c1c([*])c([*])c([*])c([*])c1[*]				wikipedia	Flavonol;	;metacyc	Flavonols;	;formula	C15HO3R9
chebi:115373				N-[(4S,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		484.611	InChI=1S/C22H36N4O6S/c1-15-11-26(21(27)13-24(3)4)16(2)14-32-19-9-8-17(23-33(7,29)30)10-18(19)22(28)25(5)12-20(15)31-6/h8-10,15-16,20,23H,11-14H2,1-7H3/t15-,16-,20+/m0/s1	BDXAOMRZMUOHST-TWOQFEAHSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	C22H36N4O6S		chebi:24995		lincs	LSM-26830;	;formula	C22H36N4O6S
chebi:113277				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3OC)N=N2)[C@@H](C)CO	459.583	InChI=1S/C24H37N5O4/c1-18-12-29(19(2)16-30)24(31)10-7-11-28-14-21(25-26-28)17-33-23(18)15-27(3)13-20-8-5-6-9-22(20)32-4/h5-6,8-9,14,18-19,23,30H,7,10-13,15-17H2,1-4H3/t18-,19+,23-/m1/s1	AIDUMHXRFRBIIP-SELNLUPBSA-N	C24H37N5O4		chebi:24995		lincs	LSM-24688;	;formula	C24H37N5O4
chebi:131057				(5S,8S)-8-[(4-methoxyphenyl)methyl]-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		CC(C)[C@H]1COCN2C(=CN=N2)CC[C@H](C(=O)N1)CC3=CC=C(C=C3)OC	InChI=1S/C20H28N4O3/c1-14(2)19-12-27-13-24-17(11-21-23-24)7-6-16(20(25)22-19)10-15-4-8-18(26-3)9-5-15/h4-5,8-9,11,14,16,19H,6-7,10,12-13H2,1-3H3,(H,22,25)/t16-,19+/m0/s1	GXBDVNURWIBSDR-QFBILLFUSA-N	C20H28N4O3	372.462		chebi:51683		lincs	LSM-42605;	;formula	C20H28N4O3
chebi:100362				1-[(4R,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(1,3-benzodioxol-5-yl)urea		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)C(=O)C	C27H34N4O7	GAXPUQOVFGRPKG-RYUVBPIJSA-N	InChI=1S/C27H34N4O7/c1-16-12-31(18(3)32)17(2)14-36-22-8-6-19(10-21(22)26(33)30(4)13-25(16)35-5)28-27(34)29-20-7-9-23-24(11-20)38-15-37-23/h6-11,16-17,25H,12-15H2,1-5H3,(H2,28,29,34)/t16-,17-,25-/m1/s1	526.583		chebi:24995		lincs	LSM-11737;	;formula	C27H34N4O7
chebi:63693				(2Z,4Z)-2-hydroxyhexa-2,4-dienoate		InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/p-1/b3-2-,5-4-	127.11800	C\\C=C/C=C(\\O)C([O-])=O	(Z,Z)-2-hydroxyhexa-2,4-dienoate	(2Z,4Z)-2-hydroxyhexa-2,4-dienoate	VPGPQVKJUYKKNN-LDIADDGTSA-M	C6H7O3		chebi:35757		formula	C6H7O3
chebi:130930				N-[[(4R,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide		C23H34N2O5S	NEJRRDNCCIILSE-CBGDNZLLSA-N	450.593	CCC(=O)N(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CCCC3)[C@H](C)CO)C	InChI=1S/C23H34N2O5S/c1-5-23(27)24(4)14-21-16(2)13-25(17(3)15-26)31(28,29)22-11-10-19(12-20(22)30-21)18-8-6-7-9-18/h8,10-12,16-17,21,26H,5-7,9,13-15H2,1-4H3/t16-,17-,21-/m1/s1		chebi:35618		lincs	LSM-42478;	;formula	C23H34N2O5S
chebi:30046				oxidovanadium(2+)		oxidovanadium(2+)	oxovanadium(IV)	[VO](2+)	InChI=1S/O.V/q;+2	66.94090	VO(2+)	MHHDXUNFNAZUGB-UHFFFAOYSA-N	O=[V++]	OV				gmelin	647;	;formula	OV
chebi:75053				3,3'-neotrehalosadiamine(2+)		[NH3+][C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]2O)[C@@H]1O	3-azaniumyl-3-deoxy-beta-D-glucopyranosyl 3-azaniumyl-3-deoxy-alpha-D-glucopyranoside	ZPEFXARQZVAHGO-DCSYEGIMSA-P	InChI=1S/C12H24N2O9/c13-5-7(17)3(1-15)21-11(9(5)19)23-12-10(20)6(14)8(18)4(2-16)22-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1	C12H26N2O9	342.34280				pmid	19342798	23586652;	;formula	C12H26N2O9
chebi:125758				1-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		580.759	InChI=1S/C33H48N4O5/c1-23-19-37(24(2)22-38)32(39)29-18-28(35-33(40)34-27-11-6-5-7-12-27)15-16-30(29)42-25(3)10-8-9-17-41-31(23)21-36(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,38H,8-10,13-14,17,19-22H2,1-4H3,(H2,34,35,40)/t23-,24+,25-,31+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4	WSGOBIVUANXEAU-TXHDDHBJSA-N	C33H48N4O5		chebi:24995		lincs	LSM-37327;	;formula	C33H48N4O5
chebi:130529				N-ethyl-N-[[(2S,3R,4R)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide		386.461	InChI=1S/C22H27FN2O3/c1-3-25(21(27)14-28-2)12-19-22(20(13-26)24-19)17-6-4-15(5-7-17)16-8-10-18(23)11-9-16/h4-11,19-20,22,24,26H,3,12-14H2,1-2H3/t19-,20+,22-/m1/s1	C22H27FN2O3	CCN(C[C@@H]1[C@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CC=C(C=C3)F)C(=O)COC	JTUOZIKDJHIQCB-RZUBCFFCSA-N				lincs	LSM-42078;	;formula	C22H27FN2O3
chebi:116720				N-[(1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-octahydro-1H-4,7-epoxyisoindol-4-yl)methyl]-4-methylbenzenesulfonamide		CC1=CC=C(C=C1)S(=O)(=O)NCC23C=CC(O2)C4C3C(=O)N(C4=O)C5=CC=CC=C5	XHMROGGYPWRSMX-UHFFFAOYSA-N	424.472	InChI=1S/C22H20N2O5S/c1-14-7-9-16(10-8-14)30(27,28)23-13-22-12-11-17(29-22)18-19(22)21(26)24(20(18)25)15-5-3-2-4-6-15/h2-12,17-19,23H,13H2,1H3	C22H20N2O5S				lincs	LSM-28173;	;formula	C22H20N2O5S
chebi:115461				3-(2-methoxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one		JIAGZNMPGSZKSD-UHFFFAOYSA-N	C17H15N3O4	325.319	InChI=1S/C17H15N3O4/c1-24-16-8-3-2-7-15(16)19-10-9-14(18-17(19)21)12-5-4-6-13(11-12)20(22)23/h2-9,11H,10H2,1H3,(H,18,21)	COC1=CC=CC=C1N2CC=C(NC2=O)C3=CC(=CC=C3)[N+](=O)[O-]				lincs	LSM-26918;	;formula	C17H15N3O4
chebi:121556				N-cyclopentyl-4-[[4-[2-furanyl(oxo)methyl]-1-piperazinyl]sulfonyl]benzenesulfonamide		467.562	C1CCC(C1)NS(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCN(CC3)C(=O)C4=CC=CO4	C20H25N3O6S2	InChI=1S/C20H25N3O6S2/c24-20(19-6-3-15-29-19)22-11-13-23(14-12-22)31(27,28)18-9-7-17(8-10-18)30(25,26)21-16-4-1-2-5-16/h3,6-10,15-16,21H,1-2,4-5,11-14H2	BRHYGSWEPKBNQL-UHFFFAOYSA-N		chebi:35358		lincs	LSM-32999;	;formula	C20H25N3O6S2
chebi:3395		chebi:212626		carbidopa		carbidopa	QTAOMKOIBXZKND-PPHPATTJSA-N	(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid--water (1/1)	InChI=1S/C10H14N2O4.H2O/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;/h2-4,12-14H,5,11H2,1H3,(H,15,16);1H2/t10-;/m0./s1	carbidopum monohydricum	(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid monohydrate	(S)-(-)-carbidopa hydrate	L-alpha-(3,4-dihydroxybenzyl)-alpha-hydrazinopropionic acid monohydrate	(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid hydrate	C10H16N2O5	O.C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O	(S)-carbidopa hydrate	(-)-L-alpha-hydrazino-3,4-dihydroxy-alpha-methylhydrocinnamic acid monohydrate	244.24440	carbidopa hydrate	(alphaS)-alpha-hydrazino-3,4-dihydroxy-alpha-methylbenzenepropanoic acid monohydrate	carbidopa monohydrate		chebi:25384		kegg	D00558;	;formula	244.24440	C10H16N2O5;	;drugbank	DB00190;	;cas	38821-49-7;	;patent	GB940596	US3462536	DE2062332	DE2062285;	;pmid	10841799
chebi:119897				3-nitro-N'-(2,4,6-trichlorophenyl)benzohydrazide		C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NNC2=C(C=C(C=C2Cl)Cl)Cl	InChI=1S/C13H8Cl3N3O3/c14-8-5-10(15)12(11(16)6-8)17-18-13(20)7-2-1-3-9(4-7)19(21)22/h1-6,17H,(H,18,20)	C13H8Cl3N3O3	AWRCFPCUTJOIKR-UHFFFAOYSA-N	360.580				lincs	LSM-31341;	;formula	C13H8Cl3N3O3
chebi:29749		chebi:14259	chebi:11848	chebi:24029		ferulate		C10H9O4	(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	KSEBMYQBYZTDHS-HWKANZROSA-M	InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+	3-methoxy-4-hydroxy-trans-cinnamate	COc1cc(\\C=C\\C([O-])=O)ccc1O	ferulate	193.17606		chebi:35757		metacyc	FERULIC-ACID;	;formula	C10H9O4
chebi:117114				N-[4-[4-(1-oxopropyl)-1-piperazinyl]phenyl]-2-furancarboxamide		InChI=1S/C18H21N3O3/c1-2-17(22)21-11-9-20(10-12-21)15-7-5-14(6-8-15)19-18(23)16-4-3-13-24-16/h3-8,13H,2,9-12H2,1H3,(H,19,23)	327.378	CCC(=O)N1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=CC=CO3	C18H21N3O3	NWSLMJAYZDILSI-UHFFFAOYSA-N				lincs	LSM-28561;	;formula	C18H21N3O3
chebi:108547				3-[4-(trifluoromethyl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydroisoxazole-5-carboxamide		C19H14F6N2O2	416.318	InChI=1S/C19H14F6N2O2/c20-18(21,22)13-7-5-11(6-8-13)15-9-16(29-27-15)17(28)26-10-12-3-1-2-4-14(12)19(23,24)25/h1-8,16H,9-10H2,(H,26,28)	JPZOTGNIUZTQCM-UHFFFAOYSA-N	C1C(ON=C1C2=CC=C(C=C2)C(F)(F)F)C(=O)NCC3=CC=CC=C3C(F)(F)F				lincs	LSM-19921;	;formula	C19H14F6N2O2
chebi:70894				N-icosadienoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		N-eicosadienoyl-15-methylhexadecasphing-4-enine-1-phosphocholine	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C42H81N2O6P		chebi:70775		formula	C42H81N2O6P
chebi:74462				lysophosphatidylinositol 14:1(1-)		541.2413664	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](CO[*])O[*])[C@H](O)[C@@H]1O	lysophosphatidylinositol(14:1)	C23H42O12P	Lyso-PI(14:1)	LPI(14:1)	LPI 14:1		chebi:68498		formula	C23H42O12P
chebi:109429				N-(4-chloro-3-nitrophenyl)-3-phenylbutanamide		MJWFBVJELFJTHE-UHFFFAOYSA-N	318.755	InChI=1S/C16H15ClN2O3/c1-11(12-5-3-2-4-6-12)9-16(20)18-13-7-8-14(17)15(10-13)19(21)22/h2-8,10-11H,9H2,1H3,(H,18,20)	C16H15ClN2O3	CC(CC(=O)NC1=CC(=C(C=C1)Cl)[N+](=O)[O-])C2=CC=CC=C2				lincs	LSM-20827;	;formula	C16H15ClN2O3
chebi:66531				suberosol		[H][C@@]1(C[C@H](O)[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)CCC(=C)C(C)C	454.72750	MJRURUDEESYVHI-UJZFCZBUSA-N	C31H50O2	InChI=1S/C31H50O2/c1-19(2)20(3)10-11-21(4)24-18-27(33)31(9)23-12-13-25-28(5,6)26(32)15-16-29(25,7)22(23)14-17-30(24,31)8/h12,14,19,21,24-27,32-33H,3,10-11,13,15-18H2,1-2,4-9H3/t21-,24-,25+,26+,27+,29-,30-,31-/m1/s1	(3beta,15alpha)-24-methylidenelanosta-7,9(11)-diene-3,15-diol				pmid	8377018	12205865;	;formula	C31H50O2
chebi:98353				1-(2,5-difluorophenyl)-3-[(2S,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]urea		C24H27F2N3O4	C1C[C@H]([C@H](O[C@@H]1CC(=O)N2CCC3=CC=CC=C3C2)CO)NC(=O)NC4=C(C=CC(=C4)F)F	459.487	BOSRLBMZBBTOKS-CZTZKLFOSA-N	InChI=1S/C24H27F2N3O4/c25-17-5-7-19(26)21(11-17)28-24(32)27-20-8-6-18(33-22(20)14-30)12-23(31)29-10-9-15-3-1-2-4-16(15)13-29/h1-5,7,11,18,20,22,30H,6,8-10,12-14H2,(H2,27,28,32)/t18-,20+,22+/m0/s1				lincs	LSM-9732;	;formula	C24H27F2N3O4
chebi:113723				1-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		530.659	InChI=1S/C31H38N4O4/c1-20-16-35(21(2)19-36)30(37)25-11-7-13-27(29(25)39-28(20)18-34(3)17-22-14-15-22)33-31(38)32-26-12-6-9-23-8-4-5-10-24(23)26/h4-13,20-22,28,36H,14-19H2,1-3H3,(H2,32,33,38)/t20-,21+,28+/m1/s1	HWUHKIMOQGGKRG-GGJMMHKRSA-N	C31H38N4O4	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)CC5CC5)[C@@H](C)CO				lincs	LSM-25155;	;formula	C31H38N4O4
chebi:74465				lysophosphatidylinositol 18:0(1-)		lysophosphatidylinositol(18:0)	LPI 18:0	Lyso-PI(18:0)	LPI(18:0)	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](CO[*])O[*])[C@H](O)[C@@H]1O	C27H52O12P	599.3196124		chebi:68498		formula	C27H52O12P
chebi:84508				varenicline(1+)		varenicline cation	C13H14N3	C1C2C[NH2+]CC1c1cc3nccnc3cc21	7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxalin-8-ium	JQSHBVHOMNKWFT-UHFFFAOYSA-O	InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/p+1	212.26980				formula	C13H14N3
chebi:28223		chebi:39714	chebi:2474	chebi:22239		adenosine 2'-phosphate		347.22142	2'-Adenylic acid	C10H14N5O7P	2'-adenylic acid	Adenosine 2'-phosphate	QDFHPFSBQFLLSW-KQYNXXCUSA-N	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(O)(O)=O	Adenosine-2'-monophosphate	ADENOSINE-2'-MONOPHOSPHATE	adenosine 2'-monophosphate	InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1		chebi:37649		cas	130-49-4;	;pdbechem	2AM;	;kegg	C00946;	;formula	C10H14N5O7P;	;gmelin	1056056;	;beilstein	58366
chebi:93852				6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol		InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3	267.323	CN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)O	C17H17NO2	VMWNQDUVQKEIOC-UHFFFAOYSA-N				lincs	LSM-4413;	;formula	C17H17NO2
chebi:74073				Ile-Met		L-Ile-L-Met	isoleucylmethionine	TUYOFUHICRWDGA-CIUDSAMLSA-N	CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCSC)C(O)=O	Isoleucyl-Methionine	C11H22N2O3S	InChI=1S/C11H22N2O3S/c1-4-7(2)9(12)10(14)13-8(11(15)16)5-6-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1	262.36900	IM	L-isoleucyl-L-methionine		chebi:46761		hmdb	HMDB28913;	;formula	C11H22N2O3S
chebi:86143				(14Z)-hexadecenoyl-CoA		InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h4-5,24-26,30-32,36,47-48H,6-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b5-4-/t26-,30-,31-,32+,36-/m1/s1	C\\C=C/CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(Z)-hexadec-14-enoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(14Z)-hexadec-14-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	HIHIIKWURVKNRP-CTCHSOFBSA-N	(14Z)-hexadecenoyl-coenzyme A	C37H64N7O17P3S	1003.92700	(Z)-hexadec-14-enoyl-CoA		chebi:33184	chebi:51006		metacyc	CPD-17468;	;formula	C37H64N7O17P3S
chebi:8217				pinidine		139.23802	C\\C=C\\[C@H]1CCC[C@@H](C)N1	(2R,6R)-2-methyl-6-[(1E)-prop-1-en-1-yl]piperidine	CXQRNYIKPJXYLU-ZHBVTVBMSA-N	Piperidine, 2-methyl-6-(1-propenyl)-, (2R-(2alpha,6alpha(E)))-	InChI=1S/C9H17N/c1-3-5-9-7-4-6-8(2)10-9/h3,5,8-10H,4,6-7H2,1-2H3/b5-3+/t8-,9+/m1/s1	(-)-Pinidine	Pinidine	C9H17N				cas	501-02-0;	;beilstein	2065;	;kegg	C10165;	;knapsack	C00002064;	;formula	C9H17N
chebi:98498				LSM-9877		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)C5=CC=CC=C5N2C)[C@@H](C)CO	NRKUZRFIJSCRHL-YZIHRLCOSA-N	C30H37N5O5S	InChI=1S/C30H37N5O5S/c1-20-14-35(21(2)17-36)30(37)29-28(24-12-8-9-13-25(24)34(29)5)23-11-7-6-10-22(23)18-40-26(20)15-33(4)41(38,39)27-16-32(3)19-31-27/h6-13,16,19-21,26,36H,14-15,17-18H2,1-5H3/t20-,21+,26-/m1/s1	579.713		chebi:46867		lincs	LSM-9877;	;formula	C30H37N5O5S
chebi:30472				triphenylstannate(1-)		SnPh3(-)	triphenylstannate(1-)	[SnPh3](-)	CPBGJQBBJOIDLE-UHFFFAOYSA-N	InChI=1S/3C6H5.Sn/c3*1-2-4-6-5-3-1;/h3*1-5H;/q;;;-1	c1ccc(cc1)[Sn-](c1ccccc1)c1ccccc1	C18H15Sn	350.02170				gmelin	307974;	;formula	C18H15Sn;	;molbase	805
chebi:103882				N-(2,6-dimethoxy-4-pyrimidinyl)-4-[(4-phenyl-2-thiazolyl)amino]benzenesulfonamide		COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC3=NC(=CS3)C4=CC=CC=C4)OC	469.540	InChI=1S/C21H19N5O4S2/c1-29-19-12-18(24-20(25-19)30-2)26-32(27,28)16-10-8-15(9-11-16)22-21-23-17(13-31-21)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,22,23)(H,24,25,26)	C21H19N5O4S2	JHJYBVWCLIATGY-UHFFFAOYSA-N		chebi:35358		lincs	LSM-15235;	;formula	C21H19N5O4S2
chebi:109120				N-[2-(1H-indol-3-yl)ethyl]-4-(phenylmethyl)-5-thieno[3,2-b]pyrrolecarboxamide		UMMCCSNASABNMS-UHFFFAOYSA-N	399.510	InChI=1S/C24H21N3OS/c28-24(25-12-10-18-15-26-20-9-5-4-8-19(18)20)22-14-23-21(11-13-29-23)27(22)16-17-6-2-1-3-7-17/h1-9,11,13-15,26H,10,12,16H2,(H,25,28)	C1=CC=C(C=C1)CN2C3=C(C=C2C(=O)NCCC4=CNC5=CC=CC=C54)SC=C3	C24H21N3OS				lincs	LSM-20518;	;formula	C24H21N3OS
chebi:112410				6-bromo-1-(dibromomethyl)-5,5-dimethyl-N-(6-methyl-2-pyridinyl)-4-bicyclo[2.1.1]hexanecarboxamide		C16H19Br3N2O	SQFGIESILRVDDD-UHFFFAOYSA-N	InChI=1S/C16H19Br3N2O/c1-9-5-4-6-10(20-9)21-13(22)16-8-7-15(11(16)17,12(18)19)14(16,2)3/h4-6,11-12H,7-8H2,1-3H3,(H,20,21,22)	CC1=NC(=CC=C1)NC(=O)C23CCC(C2Br)(C3(C)C)C(Br)Br	495.046				lincs	LSM-23822;	;formula	C16H19Br3N2O
chebi:99206				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C19H26N2O6S/c1-28(24,25)21-12-4-5-16-14(6-12)15-7-13(26-17(10-22)19(15)27-16)8-18(23)20-9-11-2-3-11/h4-6,11,13,15,17,19,21-22H,2-3,7-10H2,1H3,(H,20,23)/t13-,15-,17+,19+/m0/s1	C19H26N2O6S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4CC4	410.486	YSCGDHRCRJHNHR-VGDUNAEUSA-N		chebi:35358		lincs	LSM-10585;	;formula	C19H26N2O6S
chebi:130996				(6S,7S,8S)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylphenyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		470.517	InChI=1S/C28H26N2O5/c1-17-3-2-4-20(11-17)18-5-7-19(8-6-18)27-22-13-29(14-26(32)30(22)23(27)15-31)28(33)21-9-10-24-25(12-21)35-16-34-24/h2-12,22-23,27,31H,13-16H2,1H3/t22-,23-,27+/m1/s1	C28H26N2O5	NFYAYVQEBGGXMC-NOTUOJBMSA-N	CC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC6=C(C=C5)OCO6				lincs	LSM-42544;	;formula	C28H26N2O5
chebi:5328				Geraniin		C41H28O27	Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]3[C@@H]2OC(=O)C2=CC(=O)[C@]4(O)Oc5c(O)c(O)cc(c5[C@H]2C4(O)O)C(=O)O[C@@H]13	InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m1/s1	Geraniin	952.646	JQQBXPCJFAKSPG-SVYIMCMUSA-N				cas	60976-49-0;	;kegg	C10230;	;knapsack	C00002926;	;formula	C41H28O27
chebi:119307				LSM-30756		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO	C30H40N4O4	OXCUXFUTEKJJPF-ISJBWFOZSA-N	InChI=1S/C30H40N4O4/c1-19(2)31-30(37)32(5)16-26-20(3)15-34(21(4)17-35)29(36)28-27(23-12-8-7-11-22(23)18-38-26)24-13-9-10-14-25(24)33(28)6/h7-14,19-21,26,35H,15-18H2,1-6H3,(H,31,37)/t20-,21-,26+/m0/s1	520.664		chebi:46867		lincs	LSM-30756;	;formula	C30H40N4O4
chebi:17420		chebi:9489	chebi:15224	chebi:26919		tetrahydropteroyltri-L-glutamic acid		InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/t15-,16-,17-,18-/m0/s1	Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)Nc2c(=O)[nH]1	703.65754	Tetrahydropteroyltri-L-glutamate	N-{[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid	C29H37N9O12	RXWVHRYZTWZATH-XSLAGTTESA-N				kegg	C04144;	;formula	C29H37N9O12
chebi:5135				fluvalinate		INISTDXBRIBGOC-UHFFFAOYSA-N	InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3	C26H22ClF3N2O3	Fluvalinate	cyano(3-phenoxyphenyl)methyl N-[2-chloro-4-(trifluoromethyl)phenyl]valinate	CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1	502.91300		chebi:35618	chebi:18379		cas	69409-94-5;	;patent	DE2812169;	;kegg	C10989;	;formula	C26H22ClF3N2O3
chebi:23024				carboxyamino acid		carboxyamino acids		chebi:33709		formula	
chebi:58125				3-hydroxy-L-kynurenine zwitterion		224.21330	VCKPUUFAIGNJHC-LURJTMIESA-N	InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1	C10H12N2O4	(2S)-4-(2-amino-3-hydroxyphenyl)-2-azaniumyl-4-oxobutanoate	Nc1c(O)cccc1C(=O)C[C@H]([NH3+])C([O-])=O				formula	C10H12N2O4
chebi:85172				nintedanib(1+)		nintedanib cation	InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/p+1/b29-28-	540.63220	XZXHXSATPCNXJR-ZIADKAODSA-O	C31H34N5O4	[H+].COC(=O)c1ccc2\\C(=C(\\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1				formula	C31H34N5O4
chebi:107741				1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(4-morpholinyl)phenyl]urea		C1COCCN1C2=CC=C(C=C2)NC(=O)NC3=CC4=NSN=C4C=C3	ZFVDICDYBGIHLQ-UHFFFAOYSA-N	InChI=1S/C17H17N5O2S/c23-17(19-13-3-6-15-16(11-13)21-25-20-15)18-12-1-4-14(5-2-12)22-7-9-24-10-8-22/h1-6,11H,7-10H2,(H2,18,19,23)	C17H17N5O2S	355.416				lincs	LSM-19118;	;formula	C17H17N5O2S
chebi:38243				bipindogenin		HHMGMLUGGZMHCB-YOZMPFPMSA-N	3beta,5,11alpha,14-tetrahydroxy-5beta-card-20(22)-enolide	C23H34O6	[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])[C@H](O)C[C@]12C)C1=CC(=O)OC1	406.51246	InChI=1S/C23H34O6/c1-20-6-3-14(24)10-22(20,27)7-4-16-19(20)17(25)11-21(2)15(5-8-23(16,21)28)13-9-18(26)29-12-13/h9,14-17,19,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17+,19+,20+,21+,22-,23-/m0/s1		chebi:36836		beilstein	56536;	;formula	C23H34O6
chebi:117889				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		605.788	C31H47N3O7S	InChI=1S/C31H47N3O7S/c1-22-19-34(23(2)21-35)31(36)28-18-25(32(4)5)11-16-29(28)41-24(3)10-8-9-17-40-30(22)20-33(6)42(37,38)27-14-12-26(39-7)13-15-27/h11-16,18,22-24,30,35H,8-10,17,19-21H2,1-7H3/t22-,23-,24+,30+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC	OKIGVZMNGZVCJM-GBXOJDCZSA-N		chebi:24995		lincs	LSM-29338;	;formula	C31H47N3O7S
chebi:9496				Tetramisole hydrochloride		C11H12N2S.HCl	LAZPBGZRMVRFKY-UHFFFAOYSA-N	Tetramisole hydrochloride	Cl.C1CN2CC(N=C2S1)c1ccccc1	InChI=1S/C11H12N2S.ClH/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10;/h1-5,10H,6-8H2;1H				cas	5086-74-8;	;kegg	D06091	C11337;	;formula	C11H12N2S.HCl
chebi:67273				monohydroxy-1,4-benzoquinones		hydroxybenzoquinone	hydroxy-1,4-benzoquinones	monohydroxybenzoquinones	121.07030	OC1=C([*])C(=O)C([*])=C([*])C1=O	hydroxybenzoquinones	C6HO3R3	2-hydroxy-1,4-benzoquinones	hydroxy-1,4-benzoquinone		chebi:71648	chebi:132124	chebi:33823		formula	C6HO3R3
chebi:100553				2-[(2S,5S,6S)-5-[[(cyclohexylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(2-methoxyethyl)acetamide		371.472	LJTZBZLXVQJQJX-HRCADAONSA-N	C18H33N3O5	InChI=1S/C18H33N3O5/c1-25-10-9-19-17(23)11-14-7-8-15(16(12-22)26-14)21-18(24)20-13-5-3-2-4-6-13/h13-16,22H,2-12H2,1H3,(H,19,23)(H2,20,21,24)/t14-,15-,16+/m0/s1	COCCNC(=O)C[C@@H]1CC[C@@H]([C@H](O1)CO)NC(=O)NC2CCCCC2				lincs	LSM-11927;	;formula	C18H33N3O5
chebi:33998				(1R,2S)-naphthalene 1,2-oxide		(1R,2S)-1,2-epoxy-1,2-dihydronaphthalene	144.16990	XQIJIALOJPIKGX-VHSXEESVSA-N	InChI=1S/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H/t9-,10+/m0/s1	C10H8O	(1R,2S)-Naphthalene 1,2-oxide	(+)-(1R,2S)-Naphthalene epoxide	(1R,2S)-Naphthalene epoxide	O1[C@H]2C=Cc3ccccc3[C@@H]12	(1aS,7bR)-1a,7b-dihydronaphtho[1,2-b]oxirene	(+)-1R,2S-Naphthalene epoxide		chebi:52431		cas	73136-20-6;	;beilstein	4662168;	;kegg	C14786;	;formula	C10H8O
chebi:91466				N-[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-quinazolinyl]-4-(1-piperidinyl)-2-butenamide		InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)	COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)C=CCN4CCCCC4	469.940	LVXJQMNHJWSHET-UHFFFAOYSA-N	C24H25ClFN5O2				lincs	LSM-1223;	;formula	C24H25ClFN5O2
chebi:131936				(+)-DCA-CL(1-)		369.346	C20H17O7	(2E)-3-[(2S,3S)-3-formyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate	InChI=1S/C20H18O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-10,14,19,22H,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m0/s1	(+)-dehydrodiconiferyl acid aldehyde(1-)	WJCNWNKOLJMKJE-ZMOFONSMSA-M	C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2C=O)C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O	(+)-dehydrodiconiferyl acid ketone		chebi:35757		metacyc	CPD-18964;	;formula	C20H17O7;	;pmid	26362985
chebi:122460				N-cyclohexyl-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[oxo(propylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		CCCNC(=O)N[C@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NC2CCCCC2	InChI=1S/C18H31N3O4/c1-2-10-19-18(24)21-15-9-8-14(25-16(15)12-22)11-17(23)20-13-6-4-3-5-7-13/h8-9,13-16,22H,2-7,10-12H2,1H3,(H,20,23)(H2,19,21,24)/t14-,15+,16-/m1/s1	353.457	KRKFLLVHIFIBNR-OWCLPIDISA-N	C18H31N3O4				lincs	LSM-33903;	;formula	C18H31N3O4
chebi:117216				N-(2-hydroxy-5-methoxy-1H-indol-3-yl)acetamide		XZABMVNOSCYVBT-UHFFFAOYSA-N	InChI=1S/C11H12N2O3/c1-6(14)12-10-8-5-7(16-2)3-4-9(8)13-11(10)15/h3-5,13,15H,1-2H3,(H,12,14)	CC(=O)NC1=C(NC2=C1C=C(C=C2)OC)O	220.225	C11H12N2O3				lincs	LSM-28665;	;formula	C11H12N2O3
chebi:27804		chebi:23476	chebi:23475	chebi:36083		cyclohexanecarboxylate		cyclohexanecarboxylate	C7H11O2	cyclohexanecarboxylic acid, ion(1-)	NZNMSOFKMUBTKW-UHFFFAOYSA-M	[O-]C(=O)C1CCCCC1	InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1	127.16104		chebi:35757		beilstein	3904573;	;cas	3198-23-0;	;gmelin	325917;	;formula	C7H11O2;	;reaxys	3904573
chebi:8255				pivampicillin		pivampicilline	463.54828	pivampicilina	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OCOC(=O)C(C)(C)C	[(2,2-dimethylpropanoyl)oxy]methyl 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate	C22H29N3O6S	pivaloyloxymethyl ampicillinate	ampicillin pivaloyloxymethyl ester	pivampicillin	InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1	pivampicillinum	ZEMIJUDPLILVNQ-ZXFNITATSA-N		chebi:51212		beilstein	5406076;	;lincs	LSM-6580;	;kegg	D08396	C11750;	;formula	C22H29N3O6S;	;drugbank	DB01604;	;cas	33817-20-8;	;patent	US3660575
chebi:112178				N-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidinecarboxamide		C1CN(CCC1C2=NC(=NO2)C3=CC=C(C=C3)F)C(=O)NC4=CC=C(C=C4)Cl	400.835	C20H18ClFN4O2	BRBNNTPMPPOLCQ-UHFFFAOYSA-N	InChI=1S/C20H18ClFN4O2/c21-15-3-7-17(8-4-15)23-20(27)26-11-9-14(10-12-26)19-24-18(25-28-19)13-1-5-16(22)6-2-13/h1-8,14H,9-12H2,(H,23,27)				lincs	LSM-23590;	;formula	C20H18ClFN4O2
chebi:118873				N-[3-(dimethylamino)propyl]-2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		390.477	InChI=1S/C20H30N4O4/c1-24(2)10-4-9-22-19(26)12-16-6-7-17(18(14-25)28-16)23-20(27)11-15-5-3-8-21-13-15/h3,5-8,13,16-18,25H,4,9-12,14H2,1-2H3,(H,22,26)(H,23,27)/t16-,17-,18+/m1/s1	DTKWTAJBQNGVNM-KURKYZTESA-N	C20H30N4O4	CN(C)CCCNC(=O)C[C@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)CC2=CN=CC=C2				lincs	LSM-30322;	;formula	C20H30N4O4
chebi:78935				hexatriacontatetraenoic acid		hexatriacontatetraenoic acids		chebi:26208	chebi:59202	chebi:27283		formula	
chebi:16161		chebi:3772	chebi:20880	chebi:13296		CoA-disulfide		1533.05200	CoA disulfide	Coenzyme A disulfide	C42H70N14O32P6S2	InChI=1S/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/t21-,22-,27-,28-,29-,30-,31+,32+,39-,40-/m1/s1	(CoA)2	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	YAISMNQCMHVVLO-ODFVJXNFSA-N		chebi:35489		cas	31664-36-5;	;kegg	C02015;	;reaxys	4872608;	;formula	C42H70N14O32P6S2;	;pmid	9488707	410791	7007371	8324473
chebi:61952				alpha-maltopentaose		OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	C30H52O26	alpha-maltopentaose	FTNIPWXXIGNQQF-DWTFCAFKSA-N	InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30-/m1/s1	828.71830	alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp	alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose				reaxys	4839304;	;formula	C30H52O26;	;metacyc	MALTOPENTAOSE
chebi:91410				2,4-difluoro-N-[2-methoxy-4-[4-(4-pyridazinyl)-6-quinolinyl]-3-pyridinyl]benzenesulfonamide		NPPBBAURRJGWEH-UHFFFAOYSA-N	C25H17F2N5O3S	505.498	COC1=NC=CC(=C1NS(=O)(=O)C2=C(C=C(C=C2)F)F)C3=CC4=C(C=CN=C4C=C3)C5=CN=NC=C5	InChI=1S/C25H17F2N5O3S/c1-35-25-24(32-36(33,34)23-5-3-17(26)13-21(23)27)19(8-10-29-25)15-2-4-22-20(12-15)18(7-9-28-22)16-6-11-30-31-14-16/h2-14,32H,1H3				lincs	LSM-1147;	;formula	C25H17F2N5O3S
chebi:69604				clethroidoside D		LXYNMISGVPYMHU-LGZUVIOGSA-N	CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1	1045.21080	(3beta)-16-oxo-13,28-epoxyoleanan-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside	InChI=1S/C52H84O21/c1-46(2)14-15-51-22-67-52(29(51)16-46)13-9-28-48(5)11-10-31(47(3,4)27(48)8-12-49(28,6)50(52,7)17-30(51)56)71-44-40(73-43-39(64)36(61)33(58)24(18-53)68-43)35(60)26(21-66-44)70-45-41(37(62)34(59)25(19-54)69-45)72-42-38(63)32(57)23(55)20-65-42/h23-29,31-45,53-55,57-64H,8-22H2,1-7H3/t23-,24-,25-,26+,27+,28-,29-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,48+,49-,50+,51-,52+/m1/s1	3-O-beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl-13beta,28-epoxy-3beta-hydroxyolean-16-one	C52H84O21		chebi:37407	chebi:36130		pmid	21928797;	;formula	C52H84O21;	;reaxys	22007804
chebi:121632				2-[(4-fluorophenyl)sulfonyl-(2-pyridinyl)amino]-N-phenylacetamide		InChI=1S/C19H16FN3O3S/c20-15-9-11-17(12-10-15)27(25,26)23(18-8-4-5-13-21-18)14-19(24)22-16-6-2-1-3-7-16/h1-13H,14H2,(H,22,24)	POSKDHUGAAPULA-UHFFFAOYSA-N	C1=CC=C(C=C1)NC(=O)CN(C2=CC=CC=N2)S(=O)(=O)C3=CC=C(C=C3)F	385.414	C19H16FN3O3S		chebi:35358		lincs	LSM-33075;	;formula	C19H16FN3O3S
chebi:108946				1-[[1-[(4-chlorophenyl)methyl]-2-oxo-3-indolylidene]amino]-3-ethylthiourea		372.873	C18H17ClN4OS	InChI=1S/C18H17ClN4OS/c1-2-20-18(25)22-21-16-14-5-3-4-6-15(14)23(17(16)24)11-12-7-9-13(19)10-8-12/h3-10H,2,11H2,1H3,(H2,20,22,25)	HJIKCSYJZQXXOB-UHFFFAOYSA-N	CCNC(=S)NN=C1C2=CC=CC=C2N(C1=O)CC3=CC=C(C=C3)Cl				lincs	LSM-20344;	;formula	C18H17ClN4OS
chebi:109479				1-[1-(benzenesulfonyl)-3-pyrrolyl]ethanone		C12H11NO3S	HTMLKRFQINMFRA-UHFFFAOYSA-N	249.287	InChI=1S/C12H11NO3S/c1-10(14)11-7-8-13(9-11)17(15,16)12-5-3-2-4-6-12/h2-9H,1H3	CC(=O)C1=CN(C=C1)S(=O)(=O)C2=CC=CC=C2		chebi:35358		lincs	LSM-20877;	;formula	C12H11NO3S
chebi:106500				2-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=NC=C3	UUMXXNLKKOYIII-IEGUWTFLSA-N	C26H34N4O6	498.572	InChI=1S/C26H34N4O6/c1-17-13-30(25(32)19-8-10-27-11-9-19)18(2)15-36-22-7-6-20(28-24(31)16-34-4)12-21(22)26(33)29(3)14-23(17)35-5/h6-12,17-18,23H,13-16H2,1-5H3,(H,28,31)/t17-,18+,23-/m1/s1		chebi:24995		lincs	LSM-17858;	;formula	C26H34N4O6
chebi:36144				ferriheme b		GGIDWJQWCUJYRY-RGGAHWMASA-L	ferriheme	(protoporphyrinato)iron(III)	616.48700	CC1=C(CCC(O)=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe-]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2	InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+3/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;	protoferriheme	(protoporphyrinato)iron(1+)	[Fe(ppIX)](+)	C34H32FeN4O4	ferriprotoheme		chebi:26355		beilstein	4932321;	;gmelin	738065;	;formula	C34H32FeN4O4
chebi:7883				PR-toxin		C17H20O6	PR-toxin	InChI=1S/C17H20O6/c1-8-12(21-9(2)19)14-13(22-14)10-5-11(20)17(6-15(8,10)3)16(4,7-18)23-17/h5,7-8,12-14H,6H2,1-4H3/t8-,12+,13-,14+,15+,16+,17-/m0/s1	C[C@H]1[C@@H](OC(C)=O)[C@H]2O[C@H]2C2=CC(=O)[C@]3(C[C@]12C)O[C@]3(C)C=O	GSPFUBNBRPVALJ-VIEAGMIOSA-N	PR Toxin	320.338				cas	56299-00-4;	;kegg	C06079;	;knapsack	C00003176;	;formula	C17H20O6
chebi:108313				N'-[2,6-bis(4-morpholinyl)-4-pyrimidinyl]-3,4-dichlorobenzohydrazide		InChI=1S/C19H22Cl2N6O3/c20-14-2-1-13(11-15(14)21)18(28)25-24-16-12-17(26-3-7-29-8-4-26)23-19(22-16)27-5-9-30-10-6-27/h1-2,11-12H,3-10H2,(H,25,28)(H,22,23,24)	PKWGFGRQRBAQMM-UHFFFAOYSA-N	C19H22Cl2N6O3	453.323	C1COCCN1C2=CC(=NC(=N2)N3CCOCC3)NNC(=O)C4=CC(=C(C=C4)Cl)Cl				lincs	LSM-19689;	;formula	C19H22Cl2N6O3
chebi:25176				mannuronic acid		C6H10O7		chebi:33898		formula	C6H10O7
chebi:864				(S)-2,3,4,5-tetrahydrodipicolinic acid		(2S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid	171.15070	L-2,3,4,5-tetrahydrodipicolinic acid	CXMBCXQHOXUCEO-BYPYZUCNSA-N	OC(=O)[C@@H]1CCCC(=N1)C(O)=O	InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1	C7H9NO4		chebi:32976		beilstein	8979116;	;kegg	C03972;	;knapsack	C00007502;	;formula	C7H9NO4;	;reaxys	8979116
chebi:25957				9,10-epoxy-9,10-dihydrophenanthrene		194.22860	phenanthrene 9,10-oxide	9,10-dihydro-9,10-epoxyphenanthrene	9,10-epoxy-9,10-dihydrophenanthrene	PXPGRGGVENWVBD-UHFFFAOYSA-N	phenanthrene-9,10-epoxide	C14H10O	InChI=1S/C14H10O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-14H	phenanthrene-9,10-oxide	1a,9b-dihydro-1-oxa-cyclopropaphenanthrene	O1C2C1c1ccccc1-c1ccccc21	1a,9b-dihydrophenanthro[9,10-b]oxirene	9,10-epoxy-9,10-dihydro-phenanthrene		chebi:25959		cas	585-08-0;	;beilstein	1344138;	;formula	C14H10O;	;um-bbd_compid	c0452
chebi:92458				4-fluorobenzoic acid 4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		COC1=CC=CC=C1C2=NN=C(O2)SCC#CCOC(=O)C3=CC=C(C=C3)F	C20H15FN2O4S	398.409	InChI=1S/C20H15FN2O4S/c1-25-17-7-3-2-6-16(17)18-22-23-20(27-18)28-13-5-4-12-26-19(24)14-8-10-15(21)11-9-14/h2-3,6-11H,12-13H2,1H3	KRODTTQINRPALR-UHFFFAOYSA-N		chebi:36054		lincs	LSM-2573;	;formula	C20H15FN2O4S
chebi:16505		chebi:14163	chebi:4590	chebi:23772		dihydrostreptomycin 6-phosphate		Dihydrostreptomycin 6-phosphate	CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N	663.57012	InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1	O-2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl-(1-2)-O-5-deoxy-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl-(1-4)-N,N'-bis(aminoiminomethyl)-D-streptamine-6-(dihydrogen phosphate)	C21H42N7O15P	(1S,2R,3S,4S,5R,6S)-2,4-bis(carbamimidamido)-5-{5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyloxy}-3,6-dihydroxycyclohexyl dihydrogen phosphate	DCRWHJGCOKPJBN-TWBNDLJKSA-N				cas	33014-54-9;	;kegg	C01221;	;formula	C21H42N7O15P
chebi:85705				diacylglycerol 38:4		diacylglycerol (38:4)	[*]OCC(CO[*])O[*]	DG(38:4)	645.0074	C41H72O5		chebi:18035		formula	C41H72O5
chebi:75523				7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl]chrysoeriol		LGOQXEQWOCSLEC-CYZBKYQRSA-N	chrysoeriol 7-O-rhamnosylglucoside	C28H32O15	InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-16(41-18(20)7-12)11-3-4-13(30)17(5-11)38-2/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1	5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2o1	608.54470		chebi:25401		reaxys	7898742;	;formula	C28H32O15
chebi:78140				fatty alcohol 22:0		fatty alcohol 22:0	C22H46O	326.60004	O[*]		chebi:24026		formula	C22H46O
chebi:38884				diphenylmethane		ditan	1,1'-methylenedibenzene	168.23438	1,1'-dimethylenebis(benzene)	C13H12	CZZYITDELCSZES-UHFFFAOYSA-N	InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2	C(c1ccccc1)c1ccccc1	Diphenylmethan	benzylbenzene	1,1'-methylenebisbenzene	diphenylmethane	alpha-phenyltoluene	(phenylmethyl)benzene				wikipedia	Diphenylmethane;	;cas	101-81-5;	;gmelin	27805;	;formula	C13H12;	;beilstein	1904982;	;reaxys	1904982;	;pmid	23749969
chebi:79447				15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate		C23H32O4S	InChI=1S/C23H32O4S/c1-12(24)17-11-18(27)21-20-16(6-8-23(17,21)4)22(3)7-5-15(26)9-14(22)10-19(20)28-13(2)25/h9,16-21,27H,5-8,10-11H2,1-4H3/t16-,17+,18+,19+,20-,21-,22-,23+/m0/s1	CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@H](C[C@@H](O)[C@H]3[C@H]12)C(C)=O	404.56300	YYFCRMZCEYYPDO-SSKFVTQDSA-N				kegg	C14922;	;formula	C23H32O4S
chebi:83861				(25R)-26-hydroxycholest-4-en-3-one		400.63710	(25R)-26-hydroxycholest-4-en-3-one	CXUORUGFOXGJNY-LUZKGJLSSA-N	C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	(25R)-3-oxocholest-4-en-26-ol	C27H44O2	InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16,18-19,22-25,28H,5-15,17H2,1-4H3/t18-,19-,22+,23-,24+,25+,26+,27-/m1/s1		chebi:63640		reaxys	7187657;	;formula	C27H44O2
chebi:120548				8-[(1-tert-butyl-5-tetrazolyl)-thiomorpholin-4-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one		CC(C)(C)N1C(=NN=N1)C(C2=CC3=CC4=C(C=C3NC2=O)OCCO4)N5CCSCC5	C21H26N6O3S	QOTDCCJXIFWQLX-UHFFFAOYSA-N	442.536	InChI=1S/C21H26N6O3S/c1-21(2,3)27-19(23-24-25-27)18(26-4-8-31-9-5-26)14-10-13-11-16-17(30-7-6-29-16)12-15(13)22-20(14)28/h10-12,18H,4-9H2,1-3H3,(H,22,28)				lincs	LSM-31991;	;formula	C21H26N6O3S
chebi:18314		chebi:21205	chebi:6278	chebi:13056	chebi:44538		L-2-aminopentanoic acid		(2S)-2-aminopentanoic acid	L-2-Aminopentanoic acid	SNDPXSYFESPGGJ-BYPYZUCNSA-N	L-norvaline	117.14638	L-Norvaline	L-2-aminovaleric acid	C5H11NO2	InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1	(S)-2-Aminopentanoic acid	CCC[C@H](N)C(O)=O	L-2-aminopentanoic acid	L-2-Aminovaleric acid		chebi:19475	chebi:83922		wikipedia	Norvaline;	;pdbechem	NVA;	;kegg	C01826;	;formula	C5H11NO2;	;lipid_maps_instance	LMFA01100041;	;cas	6600-40-4;	;metacyc	L-2-AMINOPENTANOIC-ACID;	;pmid	783153	24206068;	;reaxys	1721162
chebi:45698		chebi:35429	chebi:45695		3,3'-diiodo-L-thyronine		CPCJBZABTUOGNM-LBPRGKRZSA-N	(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid	N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O	C15H13I2NO4	525.07700	InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m0/s1	3,3'-diiodo-L-thyronine	3,3'-DEIODO-THYROXINE	O-(4-hydroxy-3-iodophenyl)-3-iodo-L-tyrosine		chebi:35430		cas	4604-41-5;	;beilstein	2776147;	;pdbechem	T33;	;formula	C15H13I2NO4	525.07700
chebi:131842				lanostanoic acid anion		lanostanoic acid anions		chebi:50160		formula	
chebi:133092				gamma-Glu-Abu		232.234	gamma-glutamyl-2-aminobutyric acid	C9H16N2O5	InChI=1S/C9H16N2O5/c1-2-6(9(15)16)11-7(12)4-3-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)	NC(C(O)=O)CCC(=O)NC(C(=O)O)CC	N-(1-carboxypropyl)glutamine	FUZOZPRKGAXGOB-UHFFFAOYSA-N		chebi:46761		reaxys	25853400;	;formula	C9H16N2O5
chebi:76671				(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA		RERZAECWBHIRBM-YGXFSRDHSA-N	(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-coenzyme A	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C59H100N7O17P3S	1304.44800	InChI=1S/C59H100N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,46-48,52-54,58,69-70H,4,7,10,13,16,19-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/b6-5-,9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1		chebi:61910	chebi:51006		formula	C59H100N7O17P3S
chebi:42023		chebi:42021	chebi:36789		duroquinone		2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione	tetramethyl-1,4-benzoquinone	CC1=C(C)C(=O)C(C)=C(C)C1=O	2,3,5,6-tetramethyl-p-benzoquinone	DUROQUINONE	2,3,5,6-tetramethylbenzoquinone	2,3,5,6-tetramethylbenzo-1,4-quinone	C10H12O2	WAMKWBHYPYBEJY-UHFFFAOYSA-N	tetramethyl-p-benzoquinone	2,3,5,6-tetramethyl-1,4-benzoquinone	InChI=1S/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3	164.20108		chebi:132124		wikipedia	Duroquinone;	;cas	527-17-3;	;pdbechem	DQN;	;gmelin	279610;	;formula	164.20108	C10H12O2;	;beilstein	1909128;	;drugbank	DB01927;	;pmid	23587503;	;reaxys	1909128
chebi:60530		chebi:61719		ferroheme o(2-)		[3,3'-{7-ethenyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)}dipropanoato(4-)]iron	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@H](O)c1c(C)c2=CC3=[N+]4C(=Cc5c(CCC([O-])=O)c(C)c6C=C7C(C=C)=C(C)C8=[N+]7[Fe--]4(n56)n2c1=C8)C(CCC([O-])=O)=C3C	836.83800	C49H56FeN4O5	InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-4/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1	FISPASSVCDRERW-ARQJTVBPSA-J	ferroheme o				formula	C49H56FeN4O5
chebi:96209				N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		NHORSMPXTAJMFN-WZOHSFFVSA-N	InChI=1S/C26H34N2O8S2/c1-19-16-28(20(2)18-29)38(32,33)26-13-8-21(7-6-14-34-4)15-24(26)36-25(19)17-27(3)37(30,31)23-11-9-22(35-5)10-12-23/h8-13,15,19-20,25,29H,14,16-18H2,1-5H3/t19-,20+,25+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO	C26H34N2O8S2	566.690		chebi:35358		lincs	LSM-7588;	;formula	C26H34N2O8S2
chebi:66292		chebi:67787		rediocide A		[H][C@@]12CC[C@H](C[C@@](C)(O)[C@]3(O)[C@H]4O[C@]5(O[C@@H]3[C@]3([H])[C@@H]6O[C@]6(CO)[C@@H](O)[C@]6(O)[C@@H](OC(=O)\\C=C\\C=C/[C@H]1OC(=O)CC(C)C)[C@@H](C)C[C@@]6([H])[C@@]3(O5)[C@@H]4C)c1ccccc1)[C@@H]2C	C44H58O13	794.92350	InChI=1S/C44H58O13/c1-22(2)18-32(47)52-29-14-10-11-15-31(46)53-34-23(3)19-30-41(34,50)38(48)40(21-45)36(54-40)33-37-43(51,39(6,49)20-26-16-17-28(29)24(26)4)35-25(5)42(30,33)57-44(55-35,56-37)27-12-8-7-9-13-27/h7-15,22-26,28-30,33-38,45,48-51H,16-21H2,1-6H3/b14-10-,15-11+/t23-,24-,25+,26+,28-,29+,30+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-/m0/s1	ZAVYYYQORHVVFN-GONPTSPMSA-N		chebi:32955	chebi:37668	chebi:71989		pmid	22650618	16204992	14987064	21192108;	;formula	C44H58O13;	;reaxys	8671429
chebi:16758		chebi:1485	chebi:19995	chebi:11779		3-dehydrocarnitinium		C7H14NO3	160.19100	YNOWULSFLVIUDH-UHFFFAOYSA-O	3-Dehydrocarnitine	3-Carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium	InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3/p+1	C[N+](C)(C)CC(=O)CC(O)=O	3-carboxy-N,N,N-trimethyl-2-oxopropan-1-aminium	3-carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium		chebi:35267		cas	10457-99-5;	;kegg	C02636;	;formula	C7H14NO3
chebi:15750		chebi:14197	chebi:23876	chebi:4691		dolichyl diphosphate		Dolichyl pyrophosphate	C20H38O7P2(C5H8)n	Dolichyl diphosphate	alpha-(3-methylbut-2-en-1-yl)-omega-(4-{[hydroxy(phosphonooxy)phosphoryl]oxy}-2-methylbutyl)poly[(2E)-2-methylbut-2-ene-1,4-diyl]	Dolichol diphosphate	Dolichol pyrophosphate	520.57610		chebi:23875		cas	37247-98-6;	;kegg	C00621;	;formula	C20H38O7P2(C5H8)n
chebi:94525				N-(2-aminophenyl)-4-[[[4-(3-pyridinyl)-2-pyrimidinyl]amino]methyl]benzamide		396.445	C23H20N6O	C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC3=NC=CC(=N3)C4=CN=CC=C4	InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)	HRNLUBSXIHFDHP-UHFFFAOYSA-N		chebi:22702		lincs	LSM-5344;	;formula	C23H20N6O
chebi:93570				1-(2,6-difluorophenyl)sulfonyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine		C19H20F2N2O6S2	CDORNJFFLVOQTD-UHFFFAOYSA-N	474.502	InChI=1S/C19H20F2N2O6S2/c20-15-3-1-4-16(21)19(15)31(26,27)23-9-7-22(8-10-23)30(24,25)14-5-6-17-18(13-14)29-12-2-11-28-17/h1,3-6,13H,2,7-12H2	C1COC2=C(C=C(C=C2)S(=O)(=O)N3CCN(CC3)S(=O)(=O)C4=C(C=CC=C4F)F)OC1		chebi:35358		lincs	LSM-4012;	;formula	C19H20F2N2O6S2
chebi:92352				3-[3-(hydroxyamino)-1H-indol-2-yl]-2-indolone		C16H11N3O2	InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,19,21H	277.278	LDEWQRSYYHTQRA-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=C(N2)C3=C4C=CC=CC4=NC3=O)NO				lincs	LSM-2430;	;formula	C16H11N3O2
chebi:93021				2-[[4-(5-chloro-2-propan-2-yloxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol		392.884	C18H25ClN6O2	CC(C)OC1=C(C=C(C=C1)Cl)NC2=NC(=NC(=N2)N3CCCC3)NCCO	InChI=1S/C18H25ClN6O2/c1-12(2)27-15-6-5-13(19)11-14(15)21-17-22-16(20-7-10-26)23-18(24-17)25-8-3-4-9-25/h5-6,11-12,26H,3-4,7-10H2,1-2H3,(H2,20,21,22,23,24)	IYWLOUCQMHQNNE-UHFFFAOYSA-N		chebi:35618		lincs	LSM-3296;	;formula	C18H25ClN6O2
chebi:71694				alpha-D-Glc-(1->3)-[L-alpha-D-Hep-(1->7)]-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep4P-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-Glc1P		InChI=1S/C55H97N2O55P3/c56-21-26(72)25(71)19(99-47(21)112-115(92,93)94)9-96-46-22(57)27(73)41(110-113(86,87)88)20(100-46)10-97-54(52(82)83)2-17(107-55(53(84)85)1-11(63)23(69)38(108-55)13(65)4-59)42(40(109-54)15(67)6-61)104-51-35(81)44(45(111-114(89,90)91)39(103-51)14(66)5-60)106-50-34(80)43(105-49-32(78)28(74)24(70)18(7-62)98-49)33(79)37(102-50)16(68)8-95-48-31(77)29(75)30(76)36(101-48)12(64)3-58/h11-51,58-81H,1-10,56-57H2,(H,82,83)(H,84,85)(H2,86,87,88)(H2,89,90,91)(H2,92,93,94)/t11-,12+,13-,14+,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34+,35+,36-,37-,38-,39-,40-,41-,42-,43+,44-,45-,46-,47-,48+,49-,50-,51-,54-,55-/m1/s1	[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	C55H97N2O55P3	1759.26040	alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose	E. coli R2 octasaccharide 1-P3	alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp4P-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcpN4P-(1->6)-alpha-D-Glcp1P	ZIHRPNGMLWVPRZ-KQMLUCKHSA-N	alpha-D-glucosyl-(1->3)-[L-glycero-alpha-D-manno-heptosyl-(1->7)]-L-glycero-alpha-D-manno-heptosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->6)-4-O-phosphono-beta-D-glucosaminyl-(1->6)-1-O-phosphono-alpha-D-glucosamine				pmid	23184990;	;formula	C55H97N2O55P3
chebi:100223				(2S,3S,3aR,9bR)-7-(1-cyclohexenyl)-3-(hydroxymethyl)-2-[oxo-[4-(phenylmethyl)-1-piperidinyl]methyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizin-6-one		FDPYZAHJFSZBPH-KWNVVKLJSA-N	InChI=1S/C30H37N3O3/c34-19-25-24-18-33-26(12-11-23(29(33)35)22-9-5-2-6-10-22)27(24)31-28(25)30(36)32-15-13-21(14-16-32)17-20-7-3-1-4-8-20/h1,3-4,7-9,11-12,21,24-25,27-28,31,34H,2,5-6,10,13-19H2/t24-,25-,27+,28-/m0/s1	C30H37N3O3	C1CCC(=CC1)C2=CC=C3[C@H]4[C@@H](CN3C2=O)[C@@H]([C@H](N4)C(=O)N5CCC(CC5)CC6=CC=CC=C6)CO	487.634				lincs	LSM-11600;	;formula	C30H37N3O3
chebi:29292				disilicic acid		H6Si2O7	O[Si](O)(O)O[Si](O)(O)O	Dikieselsaeure	InChI=1S/H6O7Si2/c1-8(2,3)7-9(4,5)6/h1-6H	174.21444	disilicic acid	[(HO)3SiOSi(OH)3]	mu-oxido-bis(trihydroxidsilicon)	Pyrokieselsaeure	H6O7Si2	KDJOAYSYCXTQGG-UHFFFAOYSA-N				gmelin	26937;	;formula	H6O7Si2
chebi:100330				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C28H34N2O7	510.580	COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	InChI=1S/C28H34N2O7/c1-34-23-5-3-2-4-18(23)15-29-26(32)14-20-13-22-21-12-19(30-28(33)17-8-10-35-11-9-17)6-7-24(21)37-27(22)25(16-31)36-20/h2-7,12,17,20,22,25,27,31H,8-11,13-16H2,1H3,(H,29,32)(H,30,33)/t20-,22+,25-,27-/m1/s1	FSAONXZLMNAVLZ-IIKILRQQSA-N				lincs	LSM-11705;	;formula	C28H34N2O7
chebi:105505				5-carbamoyl-4-methyl-2-[[(3-nitrophenyl)-oxomethyl]amino]-3-thiophenecarboxylic acid methyl ester		RLGHZYYWDCELHZ-UHFFFAOYSA-N	CC1=C(SC(=C1C(=O)OC)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)N	363.347	C15H13N3O6S	InChI=1S/C15H13N3O6S/c1-7-10(15(21)24-2)14(25-11(7)12(16)19)17-13(20)8-4-3-5-9(6-8)18(22)23/h3-6H,1-2H3,(H2,16,19)(H,17,20)				lincs	LSM-16868;	;formula	C15H13N3O6S
chebi:124587				N-[(2S,3R)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO	594.581	C28H33F3N4O7	FZONNXCMVIPZJC-HOZJOUCCSA-N	InChI=1S/C28H33F3N4O7/c1-16-12-35(17(2)14-36)26(38)20-10-18(32-25(37)8-9-28(29,30)31)4-6-21(20)42-24(16)13-34(3)27(39)33-19-5-7-22-23(11-19)41-15-40-22/h4-7,10-11,16-17,24,36H,8-9,12-15H2,1-3H3,(H,32,37)(H,33,39)/t16-,17-,24-/m1/s1				lincs	LSM-36029;	;formula	C28H33F3N4O7
chebi:31983				Perlapine		Perlapine	C19H21N3				cas	1977-11-3;	;kegg	D01438;	;formula	C19H21N3
chebi:33160				octaphene		C34H20	InChI=1S/C34H20/c1-2-7-23-13-29-18-32-20-34-26(16-30(32)17-28(29)12-22(23)6-1)10-9-25-15-27-11-21-5-3-4-8-24(21)14-31(27)19-33(25)34/h1-20H	octaphene	428.52260	c1ccc2cc3cc4cc5c(ccc6cc7cc8ccccc8cc7cc56)cc4cc3cc2c1	WTFQBTLMPISHTA-UHFFFAOYSA-N				formula	C34H20
chebi:27392		chebi:22095	chebi:9807		UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine		uridine 5'-{3-[2-amino-2-deoxy-3-O-(3-hydroxytetradecanoyl)-D-glucopyranosyl] dihydrogen diphosphate}	CCCCCCCCCCCC(O)CC(=O)O[C@@H]1[C@@H](N)C(O[C@H](CO)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	791.67218	InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/t17?,18-,19-,22-,23-,24-,25-,26-,27-,28?/m1/s1	C29H51N3O18P2	ZFPNNOXCEDQJQS-NEYOZIGASA-N		chebi:35262		formula	C29H51N3O18P2
chebi:48727				2-nitroanisoles		COc1c([*])c([*])c([*])c([*])c1[N+]([O-])=O	C7H3NO3R4		chebi:48721		formula	C7H3NO3R4
chebi:95098				2-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-yl-6-purinyl]amino]methyl]phenol		CCC(CO)NC1=NC2=C(C(=N1)NCC3=CC=CC=C3O)N=CN2C(C)C	InChI=1S/C19H26N6O2/c1-4-14(10-26)22-19-23-17(20-9-13-7-5-6-8-15(13)27)16-18(24-19)25(11-21-16)12(2)3/h5-8,11-12,14,26-27H,4,9-10H2,1-3H3,(H2,20,22,23,24)	NDUVSANREQEDRE-UHFFFAOYSA-N	C19H26N6O2	370.449		chebi:35666		lincs	LSM-6356;	;formula	C19H26N6O2
chebi:34806				Krm 1657		927.048	CCCN1CCN(CC1)c1cc(O)c2nc3c(oc2c1)c1NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)\\C=C\\O[C@@]2(C)Oc4c(C2=O)c3c(c(O)c4C)c1=O	KDFFQLYROXGQFM-VDPAUJFTSA-N	InChI=1S/C50H62N4O13/c1-11-16-53-17-19-54(20-18-53)31-22-32(56)38-34(23-31)66-47-39(51-38)35-36-43(59)29(7)46-37(35)48(61)50(9,67-46)64-21-15-33(63-10)26(4)45(65-30(8)55)28(6)42(58)27(5)41(57)24(2)13-12-14-25(3)49(62)52-40(47)44(36)60/h12-15,21-24,26-28,33,41-42,45,56-59H,11,16-20H2,1-10H3,(H,52,62)/b13-12+,21-15+,25-14-/t24-,26+,27+,28+,33-,41-,42+,45+,50-/m0/s1	C50H62N4O13	Krm 1657				cas	133633-12-2;	;kegg	C14539;	;formula	C50H62N4O13
chebi:34840				methyl methacrylate		C5H8O2	Methyl-methacrylat	Methyl methylacrylate	Methyl 2-methylacrylate	Methacrylic acid methyl ester	100.11580	Methyl 2-methylpropenoate	InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3	Methyl methacrylate	COC(=O)C(C)=C	Methyl alpha-methylacrylate	2-(Methoxycarbonyl)-1-propene	Methylmethacrylate	Methacrylate de methyle	Methyl 2-methyl-2-propenoate	Methacrylsaeuremethyl ester	2-Methylacrylic acid methyl ester	VVQNEPGJFQJSBK-UHFFFAOYSA-N	MMA	2-Methyl-2-propenoic acid methyl ester		chebi:51702		wikipedia	Methyl_methacrylate;	;cas	80-62-6;	;kegg	C14527;	;hmdb	HMDB32385;	;formula	C5H8O2;	;gmelin	2691;	;beilstein	605459;	;pmid	9036138	23306624	23432523	23583434	16020090	23342990	23450227	22566411	23242048	23584430	11714252	23508285	23719017	10444249;	;reaxys	605459
chebi:80405				1-Hydro-1,1a-dihydroxy-9-fluorenone		InChI=1S/C13H10O3/c14-11-7-3-6-10-8-4-1-2-5-9(8)12(15)13(10,11)16/h1-7,11,14,16H/t11-,13+/m1/s1	C13H10O3	O[C@@H]1C=CC=C2c3ccccc3C(=O)[C@@]12O	214.21670	CZWUUOGKBHOBEC-YPMHNXCESA-N				kegg	C16262;	;formula	C13H10O3
chebi:66439				sciscllascilloside E-1		InChI=1S/C58H94O27/c1-8-27(62)29-17-23(2)58(85-29)16-15-56(6)26-9-10-33-54(4,25(26)11-14-57(56,58)7)13-12-34(55(33,5)22-61)81-50-44(73)42(71)38(67)32(80-50)21-76-52-47(36(65)28(63)20-75-52)83-53-48(84-49-43(72)40(69)35(64)24(3)77-49)46(39(68)31(19-60)79-53)82-51-45(74)41(70)37(66)30(18-59)78-51/h23-24,28-53,59-61,63-74H,8-22H2,1-7H3/t23-,24+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47-,48-,49+,50+,51+,52+,53+,54-,55-,56+,57+,58+/m1/s1	C58H94O27	1223.35080	LLBZPESJRQGYMB-VFEURASPSA-N	[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@H]1[C@@]([H])(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@]3(C)C4=C(CC[C@@]3([H])[C@@]2(C)CO)[C@]2(C)CC[C@@]3(O[C@@H](C[C@H]3C)C(=O)CC)[C@@]2(C)CC4)[C@H](O)[C@@H](O)[C@@H]1O	15-deoxoeucosterol-3-O-alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranoside		chebi:15734	chebi:17087		pmid	12237544;	;formula	C58H94O27;	;reaxys	6048738
chebi:121729				6-[[4-(3-methylphenyl)-5-(propan-2-ylthio)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione		C17H19N5O2S	357.432	JDJUTZIBAZUBRK-UHFFFAOYSA-N	InChI=1S/C17H19N5O2S/c1-10(2)25-17-21-20-14(8-12-9-15(23)19-16(24)18-12)22(17)13-6-4-5-11(3)7-13/h4-7,9-10H,8H2,1-3H3,(H2,18,19,23,24)	CC1=CC(=CC=C1)N2C(=NN=C2SC(C)C)CC3=CC(=O)NC(=O)N3				lincs	LSM-33172;	;formula	C17H19N5O2S
chebi:73105				O-behenoylcarnitine		behenoylcarnitine	IUMXSSOVGPXXJL-UHFFFAOYSA-N	3-(docosyloxy)-4-(trimethylazaniumyl)butanoate	O-docosanoylcarnitine	483.76720	InChI=1S/C29H57NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h27H,5-26H2,1-4H3	C29H57NO4	3-(docosyloxy)-4-(trimethylammonio)butanoate	docosanoylcarnitine	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C		chebi:33308	chebi:17387		pmid	23315938;	;formula	C29H57NO4
chebi:107365				4-methylbenzenesulfonic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] ester		CCOC1=C(C=CC(=C1)C(C2=C(NNC2=O)C)C3=C(NNC3=O)C)OS(=O)(=O)C4=CC=C(C=C4)C	C24H26N4O6S	InChI=1S/C24H26N4O6S/c1-5-33-19-12-16(8-11-18(19)34-35(31,32)17-9-6-13(2)7-10-17)22(20-14(3)25-27-23(20)29)21-15(4)26-28-24(21)30/h6-12,22H,5H2,1-4H3,(H2,25,27,29)(H2,26,28,30)	QCDJENTUMCYGBV-UHFFFAOYSA-N	498.553		chebi:83352		lincs	LSM-18719;	;formula	C24H26N4O6S
chebi:100908				2-[(2S,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide		RVSYYJUWHXUHRD-KVSKMBFKSA-N	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@@H](CC[C@H](O3)CC(=O)NCCOC)N(C2=O)C	469.554	C21H31N3O7S	InChI=1S/C21H31N3O7S/c1-4-32(27,28)23-14-5-8-18-16(11-14)21(26)24(2)17-7-6-15(31-19(17)13-30-18)12-20(25)22-9-10-29-3/h5,8,11,15,17,19,23H,4,6-7,9-10,12-13H2,1-3H3,(H,22,25)/t15-,17+,19+/m0/s1		chebi:35358		lincs	LSM-12282;	;formula	C21H31N3O7S
chebi:123494				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxanyl]-2-pyrazinecarboxamide		434.511	DDPFGBWVBZCTOM-KVSKMBFKSA-N	C20H26N4O5S	CC1=CC=C(C=C1)S(=O)(=O)NCC[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=NC=CN=C3	InChI=1S/C20H26N4O5S/c1-14-2-5-16(6-3-14)30(27,28)23-9-8-15-4-7-17(19(13-25)29-15)24-20(26)18-12-21-10-11-22-18/h2-3,5-6,10-12,15,17,19,23,25H,4,7-9,13H2,1H3,(H,24,26)/t15-,17+,19+/m0/s1				lincs	LSM-34936;	;formula	C20H26N4O5S
chebi:76298				22-oxodocosanoate		omega-ketobehenate	[O-]C(=O)CCCCCCCCCCCCCCCCCCCCC=O	22-ketobehenate	omega-oxo-docosanoate	22-ketodocosanoate	22-oxobehenate	omega-oxobehenate(1-)	22-oxodocosanoate	InChI=1S/C22H42O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h21H,1-20H2,(H,24,25)/p-1	C22H41O3	PYBWSGBQPKXKOQ-UHFFFAOYSA-M	353.55910	omega-ketodocosanoate(1-)		chebi:76309	chebi:71944	chebi:57560		metacyc	CPD-13098;	;formula	C22H41O3
chebi:111259				4,4-dimethyl-N2-(2-methylphenyl)-1H-1,3,5-triazine-2,6-diamine		C12H17N5	231.297	BSBZXWIQLSREJM-UHFFFAOYSA-N	CC1=CC=CC=C1NC2=NC(N=C(N2)N)(C)C	InChI=1S/C12H17N5/c1-8-6-4-5-7-9(8)14-11-15-10(13)16-12(2,3)17-11/h4-7H,1-3H3,(H4,13,14,15,16,17)				lincs	LSM-22715;	;formula	C12H17N5
chebi:112572				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		509.621	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)[C@@H](C)CO	C23H35N5O6S	QLGFDRXFQQZFKX-LVCYWYKZSA-N	InChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)10-7-11-28-19(12-24-25-28)16-34-21(17)14-26(3)35(31,32)22-9-6-5-8-20(22)33-4/h5-6,8-9,12,17-18,21,29H,7,10-11,13-16H2,1-4H3/t17-,18+,21-/m1/s1		chebi:24995		lincs	LSM-23982;	;formula	C23H35N5O6S
chebi:128182				3-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		QIBNXIMKUIWRFU-RNJDCESWSA-N	InChI=1S/C28H31N3O4S/c1-18-7-10-22(11-8-18)36(34,35)31-14-13-23-26(17-32)29-25-12-9-20(16-24(25)27(23)31)19-5-4-6-21(15-19)28(33)30(2)3/h4-12,15-16,23,26-27,29,32H,13-14,17H2,1-3H3/t23-,26+,27-/m0/s1	C28H31N3O4S	CC1=CC=C(C=C1)S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C5=CC(=CC=C5)C(=O)N(C)C)N[C@@H]3CO	505.631				lincs	LSM-39737;	;formula	C28H31N3O4S
chebi:98194				methyl 2-[(1R,3R,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate		C19H26N2O6	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)OC	IMIOHDVFACJXOK-MGPHVCOZSA-N	378.420	InChI=1S/C19H26N2O6/c1-21(2)9-17(23)20-11-4-5-15-13(6-11)14-7-12(8-18(24)25-3)26-16(10-22)19(14)27-15/h4-6,12,14,16,19,22H,7-10H2,1-3H3,(H,20,23)/t12-,14+,16-,19-/m1/s1		chebi:22475		lincs	LSM-9573;	;formula	C19H26N2O6
chebi:61348				1-decyl-3-methylimidazolium chloride		HTZVLLVRJHAJJF-UHFFFAOYSA-M	1-decyl-3-methyl-1H-imidazol-3-ium chloride	258.83100	C14H27ClN2	[C10mim][Cl]	[Cl-].CCCCCCCCCCn1cc[n+](C)c1	InChI=1S/C14H27N2.ClH/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;/h12-14H,3-11H2,1-2H3;1H/q+1;/p-1				reaxys	8365969;	;formula	C14H27ClN2
chebi:75310				tomelukast		C16H22N4O3	1-{2-hydroxy-3-propyl-4-[4-(1H-tetrazol-5-yl)butoxy]phenyl}ethanone	CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O	tomelukast	318.37090	MWYHLEQJTQJHSS-UHFFFAOYSA-N	InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)	LY171883	tomelukastum	2'-hydroxy-3'-propyl-4'-(4-(1H-tetrazol-5-yl)butoxy)acetophenone		chebi:35618	chebi:22187		lincs	LSM-3675;	;kegg	D02851;	;formula	C16H22N4O3;	;cas	88107-10-2;	;reaxys	4238438;	;pmid	12429577	18031150
chebi:124395				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		466.574	InChI=1S/C26H34N4O4/c1-17-13-30(18(2)16-31)26(33)22-12-21(28-25(32)20-4-5-20)6-7-23(22)34-24(17)15-29(3)14-19-8-10-27-11-9-19/h6-12,17-18,20,24,31H,4-5,13-16H2,1-3H3,(H,28,32)/t17-,18-,24-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	C26H34N4O4	QDSHHCHLIAQNJH-QZTZHPFYSA-N				lincs	LSM-35837;	;formula	C26H34N4O4
chebi:63527				TTP(4-)		InChI=1S/C10H17N2O15P3/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/p-4/t5-,6-,7-,9-/m1/s1	RZCIEJXAILMSQK-JXOAFFINSA-J	C10H13N2O15P3	5-methyluridine 5'-triphosphate(3-)	TTP	Cc1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	TTP tetraanion	ribothymidine 5'-triphosphate anion	5-methyluridine 5'-triphosphate	494.13590				formula	C10H13N2O15P3
chebi:122597				N-[(4R,7S,8R)-5-[cyclopentyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C27H41N3O5/c1-6-9-25(31)28-21-12-13-23-22(14-21)27(33)29(4)16-24(34-5)18(2)15-30(19(3)17-35-23)26(32)20-10-7-8-11-20/h12-14,18-20,24H,6-11,15-17H2,1-5H3,(H,28,31)/t18-,19+,24-/m0/s1	487.633	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCCC3)C	C27H41N3O5	MAKKLZBPABPJBZ-GLDPYIMESA-N		chebi:24995		lincs	LSM-34040;	;formula	C27H41N3O5
chebi:111847				1-[(5S,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		HLIQDYQETVADJC-KHCICDEESA-N	InChI=1S/C27H36N4O6/c1-18-14-31(25(32)17-35-4)19(2)16-37-23-13-21(29-27(34)28-20-9-7-6-8-10-20)11-12-22(23)26(33)30(3)15-24(18)36-5/h6-13,18-19,24H,14-17H2,1-5H3,(H2,28,29,34)/t18-,19-,24-/m1/s1	C27H36N4O6	512.599	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC		chebi:24995		lincs	LSM-23260;	;formula	C27H36N4O6
chebi:107475				acetic acid [2-ethoxy-6-nitro-4-[[5-oxo-2-(prop-2-enylthio)-4-thiazolylidene]methyl]phenyl] ester		408.452	CCOC1=CC(=CC(=C1OC(=O)C)[N+](=O)[O-])C=C2C(=O)SC(=N2)SCC=C	VGKDCUBFONAPQD-UHFFFAOYSA-N	C17H16N2O6S2	InChI=1S/C17H16N2O6S2/c1-4-6-26-17-18-12(16(21)27-17)7-11-8-13(19(22)23)15(25-10(3)20)14(9-11)24-5-2/h4,7-9H,1,5-6H2,2-3H3		chebi:35618		lincs	LSM-18830;	;formula	C17H16N2O6S2
chebi:88957				DG(20:1(11Z)/18:1(11Z)/0:0)		Diacylglycerol	(2S)-3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propyl (11Z)-icos-11-enoate	Diglyceride	1-Eicosenoyl-2-vaccenoyl-sn-glycerol	DAG(38:2)	DAG(20:1n9/18:1n7)	C41H76O5	InChI=1S/C41H76O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h14,16-17,19,39,42H,3-13,15,18,20-38H2,1-2H3/b16-14-,19-17-/t39-/m0/s1	RYSCXMBYTIDCQV-PAGAYGOASA-N	DAG(20:1/18:1)	Diacylglycerol(20:1n9/18:1n7)	649.041	Diacylglycerol(20:1w9/18:1w7)	DG(20:1/18:1)	DAG(20:1w9/18:1w7)	DG(20:1n9/18:1n7)	Diacylglycerol(38:2)	DG(20:1w9/18:1w7)	O(C[C@](CO)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])C(CCCCCCCCC/C=C\\CCCCCCCC)=O	DG(38:2)	Diacylglycerol(20:1/18:1)		chebi:18035		hmdb	HMDB07391;	;pmid	20671299;	;formula	C41H76O5
chebi:79626				3-Methoxyestra-1,3,5(10),16-tetraene		COc1ccc2[C@H]3CC[C@]4(C)C=CC[C@H]4[C@@H]3CCc2c1	268.39330	InChI=1S/C19H24O/c1-19-10-3-4-18(19)17-7-5-13-12-14(20-2)6-8-15(13)16(17)9-11-19/h3,6,8,10,12,16-18H,4-5,7,9,11H2,1-2H3/t16-,17-,18+,19+/m1/s1	C19H24O	HDBRXSVHQAGDAZ-YRXWBPOGSA-N				kegg	C15107;	;formula	C19H24O
chebi:90695				anthra[1,9-cd]pyrazol-6(2H)-one		Pyrazolanthrone	2H-dibenzo[cd,g]indazol-6-one	C.I. 70300	dibenzo[cd,g]indazol-6(2H)-one	ACPOUJIDANTYHO-UHFFFAOYSA-N	SP 600125	N1N=C2C3=C1C=CC=C3C(C4=C2C=CC=C4)=O	Pyrazoleanthrone	1,9-Pyrazoloanthrone	InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)	220.227	C14H8N2O		chebi:3992	chebi:76224		wikipedia	1\,9-Pyrazoloanthrone;	;lincs	LSM-1163;	;formula	C14H8N2O;	;cas	129-56-6;	;pmid	26465378	27005940	26704630	25866226;	;reaxys	746890
chebi:35422				4-nitrophenyl hydrogen sulfate		JBGHTSSFSSUKLR-UHFFFAOYSA-N	4-nitrophenyl sulfate	OS(=O)(=O)Oc1ccc(cc1)[N+]([O-])=O	sulfuric acid mono(4-nitrophenyl) ester	InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)	p-nitrophenol sulfate	para-nitrophenyl sulfate	p-nitrophenyl sulfate	219.17200	4-nitrophenyl hydrogen sulfate	C6H5NO6S		chebi:37919		cas	1080-04-2;	;formula	C6H5NO6S
chebi:63240				pacific blue succinimidyl ester		6,8-difluoro-7-hydroxy-2-oxo-2H-chromene-3-carboxylic acid succinimidyl ester	InChI=1S/C14H7F2NO7/c15-7-4-5-3-6(13(21)23-12(5)10(16)11(7)20)14(22)24-17-8(18)1-2-9(17)19/h3-4,20H,1-2H2	pacific blue N-hydroxysuccinimidyl ester	C14H7F2NO7	339.20470	Oc1c(F)cc2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1F	6,8-difluoro-7-hydroxy-2-oxo-2H-chromene-3-carboxylic acid N-hydroxysuccinimidyl ester	1-{[(6,8-difluoro-7-hydroxy-2-oxo-2H-chromen-3-yl)carbonyl]oxy}pyrrolidine-2,5-dione	NZYXABPVYJRICY-UHFFFAOYSA-N		chebi:53165		pmid	21972965	19245228;	;formula	C14H7F2NO7;	;reaxys	19944851
chebi:113095				N4-(2-furanylmethyl)-N2-(3-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine		356.337	COC1=CC=CC(=C1)NC2=NC(=C(C(=N2)NCC3=CC=CO3)[N+](=O)[O-])N	C16H16N6O4	InChI=1S/C16H16N6O4/c1-25-11-5-2-4-10(8-11)19-16-20-14(17)13(22(23)24)15(21-16)18-9-12-6-3-7-26-12/h2-8H,9H2,1H3,(H4,17,18,19,20,21)	UHBLKYYIRALZHO-UHFFFAOYSA-N		chebi:51683		lincs	LSM-24505;	;formula	C16H16N6O4
chebi:73676				3-deoxychenodeoxycholic acid		7alpha-hydroxy-5beta-cholan-24-oic acid	[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O	JVMCMMXFADJQKU-MMSVWBHPSA-N	InChI=1S/C24H40O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-20,22,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1	376.57260	3-deoxy-CDCA	C24H40O3	3-deoxyCDCA	7alpha-hydroxy-5beta-cholanic acid	(5beta,7alpha)-7-hydroxycholan-24-oic acid		chebi:3098		hmdb	HMDB02492;	;reaxys	3217764;	;formula	C24H40O3;	;pmid	12718893
chebi:133756				aurasperone B		C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(CC(O3)(C)O)=O)C=4C(=C5C(=CC4OC)C=C6C(=C5O)C(CC(O6)(C)O)=O)OC)OC	VIFQAHKDYKZMMS-UHFFFAOYSA-N	InChI=1S/C32H30O12/c1-31(37)11-16(33)24-20(43-31)8-13-7-18(40-4)26(29(42-6)21(13)27(24)35)23-15-9-14(39-3)10-19(41-5)22(15)28(36)25-17(34)12-32(2,38)44-30(23)25/h7-10,35-38H,11-12H2,1-6H3	2,2',5,5'-tetrahydroxy-6,6',8,8'-tetramethoxy-2,2'-dimethyl-2,2',3,3'-tetrahydro-4H,4'H-[7,10'-binaphtho[2,3-b]pyran]-4,4'-dione	C32H30O12	606.575		chebi:76224	chebi:35618	chebi:3992	chebi:59780		cas	41689-67-2;	;hmdb	HMDB30857;	;pmid	15803385	20003296	25809933	22377027	21652743	27245874	21892239	16076634	6548104;	;formula	C32H30O12;	;reaxys	2612093
chebi:30940		chebi:29723	chebi:23544		dTDP-4-dehydro-2,6-dideoxy-D-glucose		C16H24N2O14P2	AONILRCSLAIOQE-VXVCUIMOSA-N	dTDP-4-oxo-2,6-dideoxy-D-glucose	C[C@H]1OC(C[C@@H](O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	dTDP-4-oxo-2,6-dideoxy-alpha-D-glucose	InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,10-,11-,12-,13?/m1/s1	thymidine 5'-[3-(2,6-dideoxy-D-erythro-hexopyranosyl-4-ulose) dihydrogen diphosphate]	530.31436				kegg	C11922;	;formula	C16H24N2O14P2
chebi:117973				2-[(2R,5R,6R)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(4-phenylphenyl)acetamide		C26H30N4O5	HUTGYGSTODGUGG-ZLNRFVROSA-N	478.541	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	InChI=1S/C26H30N4O5/c1-16-25(17(2)35-30-16)29-26(33)28-22-13-12-21(34-23(22)15-31)14-24(32)27-20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,21-23,31H,12-15H2,1-2H3,(H,27,32)(H2,28,29,33)/t21-,22-,23+/m1/s1				lincs	LSM-29422;	;formula	C26H30N4O5
chebi:94676				(6R,7R)-7-[[2-(2-amino-4-thiazolyl)-2-(2-carboxypropan-2-yloxyimino)-1-oxoethyl]amino]-8-oxo-3-(1-pyridin-1-iumylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		ORFOPKXBNMVMKC-RDTXWAMCSA-O	C22H23N6O7S2	CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)O	InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p+1/t14-,18-/m1/s1	547.587		chebi:23066		lincs	LSM-5695;	;formula	C22H23N6O7S2
chebi:73186				2,4-dihydroxypteridine		162.10570	Oc1nc(O)c2nc([*])c([*])nc2n1	C6H2N4O2R2	a 2,4-dihydroxypteridine				formula	C6H2N4O2R2
chebi:70136				Smenospongines B		NNDNTSLKXNJKMJ-LAHPKLRZSA-N	C23H31NO5	[H][C@@]12CCCC(=C)[C@@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCC(O)=O)C1=O	401.49590	InChI=1S/C23H31NO5/c1-13-6-5-7-18-22(13,3)9-8-14(2)23(18,4)11-15-20(28)16(24-12-19(26)27)10-17(25)21(15)29/h10,14,18,24,29H,1,5-9,11-12H2,2-4H3,(H,26,27)/t14-,18+,22+,23+/m0/s1		chebi:26255	chebi:67273		pmid	21155589;	;formula	C23H31NO5
chebi:85920				[(1R,2S)-2-hydroxy-1-thiopropyl]phosphonic acid		C3H9O4PS	InChI=1S/C3H9O4PS/c1-2(4)3(9)8(5,6)7/h2-4,9H,1H3,(H2,5,6,7)/t2-,3+/m0/s1	172.14000	[(1R,2S)-2-hydroxy-1-mercaptopropyl]phosphonic acid	[(1R,2S)-2-hydroxy-1-sulfanylpropyl]phosphonic acid	BRHOGAASLZJGAI-STHAYSLISA-N	C[C@H](O)[C@@H](S)P(O)(O)=O		chebi:47908	chebi:35681		formula	C3H9O4PS
chebi:34612				carfecillin sodium		sodium 2,2-dimethyl-6beta-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]penam-3alpha-carboxylate	carfecilina sodica	C23H21N2NaO6S	JXSBZDNBNJTHBJ-JPZUGYNPSA-M	Carbenicillin phenyl sodium	[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccccc1)c1ccccc1)C([O-])=O	InChI=1S/C23H22N2O6S.Na/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14;/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29);/q;+1/p-1/t15?,16-,17+,20-;/m1./s1	Carfecillin sodium	476.47849	C23H21N2O6S.Na	sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate				beilstein	5403883;	;cas	21649-57-0;	;kegg	D02199	C13976;	;formula	C23H21N2NaO6S	C23H21N2O6S.Na
chebi:74329				(13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA(4-)		(13Z,16Z,19Z)-3-oxodocosatrienoyl-coenzyme A(4-)	3-keto-(13Z,16Z,19Z)-docosatrienoyl-CoA(4-)	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-oxo-(13Z,16Z,19Z)-docosatrienoyl-CoA(4-)	3-oxo-C22:3(omega-3)-CoA(4-)	C43H66N7O18P3S	(13Z,16Z,19Z)-3-ketodocosatrienoyl-coenzyme A(4-)	InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,29-30,32,36-38,42,54-55H,4,7,10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b6-5-,9-8-,12-11-/t32-,36-,37-,38+,42-/m1/s1	(13Z,16Z,19Z)-3-ketodocosatrienoyl-CoA(4-)	UERYNYFAFQPKQI-TYDLXKLOSA-J	1094.00700	3-oxo-(13Z,16Z,19Z)-docosatrienoyl-CoA	3-oxo-all-cis-(omega-3)-docosatrienoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}		chebi:84948	chebi:57347		formula	C43H66N7O18P3S
chebi:102339				2-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CN3CCOCC3	C26H40N4O7	520.619	SLSZBTPAWGPDLP-DNVFCKCGSA-N	InChI=1S/C26H40N4O7/c1-18-13-30(25(32)15-29-8-10-36-11-9-29)19(2)16-37-22-12-20(27-24(31)17-34-4)6-7-21(22)26(33)28(3)14-23(18)35-5/h6-7,12,18-19,23H,8-11,13-17H2,1-5H3,(H,27,31)/t18-,19-,23-/m1/s1		chebi:24995		lincs	LSM-13691;	;formula	C26H40N4O7
chebi:102697				LSM-14044		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4C#N)C5=CC=CC=C5N2C)[C@H](C)CO	600.730	InChI=1S/C33H36N4O5S/c1-22-18-37(23(2)20-38)33(39)32-31(27-14-8-9-15-28(27)36(32)4)26-13-7-5-12-25(26)21-42-29(22)19-35(3)43(40,41)30-16-10-6-11-24(30)17-34/h5-16,22-23,29,38H,18-21H2,1-4H3/t22-,23-,29-/m1/s1	C33H36N4O5S	VOTKEIORIBNPMA-VDWGHMIBSA-N		chebi:46867		lincs	LSM-14044;	;formula	C33H36N4O5S
chebi:92034				[4-[bis(4-chlorophenyl)methyl]-1-piperazinyl]-(5-methyl-4-nitro-3-isoxazolyl)methanone		VIBHJPDPEVVDTB-UHFFFAOYSA-N	C22H20Cl2N4O4	CC1=C(C(=NO1)C(=O)N2CCN(CC2)C(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)[N+](=O)[O-]	475.325	InChI=1S/C22H20Cl2N4O4/c1-14-20(28(30)31)19(25-32-14)22(29)27-12-10-26(11-13-27)21(15-2-6-17(23)7-3-15)16-4-8-18(24)9-5-16/h2-9,21H,10-13H2,1H3				lincs	LSM-2013;	;formula	C22H20Cl2N4O4
chebi:101570				LSM-12933		C26H23FN2O6	478.470	HJRLJVUTEJWJEN-QQUTXWOLSA-N	COC1=CC=C(C=C1)C2=CC=C3[C@H]4[C@H]([C@@H]([C@H](N4C(=O)C5=CC=CC=C5F)CN3C2=O)CO)C(=O)O	InChI=1S/C26H23FN2O6/c1-35-15-8-6-14(7-9-15)16-10-11-20-23-22(26(33)34)18(13-30)21(12-28(20)24(16)31)29(23)25(32)17-4-2-3-5-19(17)27/h2-11,18,21-23,30H,12-13H2,1H3,(H,33,34)/t18-,21-,22+,23+/m1/s1				lincs	LSM-12933;	;formula	C26H23FN2O6
chebi:126969				cyclopentyl-[(2S,3R)-1-(cyclopropylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone		C22H30N2O2	354.487	C1CCC(C1)C(=O)N2CC3(C2)[C@@H]([C@H](N3CC4CC4)CO)C5=CC=CC=C5	ZOVGZWZPHZVLOP-WOJBJXKFSA-N	InChI=1S/C22H30N2O2/c25-13-19-20(17-6-2-1-3-7-17)22(24(19)12-16-10-11-16)14-23(15-22)21(26)18-8-4-5-9-18/h1-3,6-7,16,18-20,25H,4-5,8-15H2/t19-,20-/m1/s1				lincs	LSM-38532;	;formula	C22H30N2O2
chebi:59736				trans-cinnamyl methyl 2-tosylmalonate		388.43400	methyl (2E)-3-phenylprop-2-en-1-yl (4-methylbenzenesulfonyl)propanedioate	(E)-cinnamyl methyl 2-tosylmalonate	InChI=1S/C20H20O6S/c1-15-10-12-17(13-11-15)27(23,24)18(19(21)25-2)20(22)26-14-6-9-16-7-4-3-5-8-16/h3-13,18H,14H2,1-2H3/b9-6+	C20H20O6S	COC(=O)C(C(=O)OC\\C=C\\c1ccccc1)S(=O)(=O)c1ccc(C)cc1	methyl (2E)-3-phenylprop-2-en-1-yl [(4-methylphenyl)sulfonyl]propanedioate	IOZRSGUDLCETGJ-RMKNXTFCSA-N	(E)-cinnamyl methyl tosylmalonate		chebi:59734	chebi:25248		beilstein	10019070;	;pmid	19030584;	;formula	C20H20O6S
chebi:79661				(2-Butylbenzofuran-3-yl)(4-hydroxy-3,5-diiodophenyl)ketone		C19H16I2O3	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1	546.13750	PNFMEGSMKIHDFZ-UHFFFAOYSA-N	InChI=1S/C19H16I2O3/c1-2-3-7-16-17(12-6-4-5-8-15(12)24-16)18(22)11-9-13(20)19(23)14(21)10-11/h4-6,8-10,23H,2-3,7H2,1H3				cas	1951-26-4;	;kegg	C15143;	;formula	C19H16I2O3
chebi:51401				circumpyrene		c1cc2cc3ccc4cc5ccc6ccc7cc8ccc9cc%10ccc1c1c2c2c3c4c3c5c6c7c4c8c9c(c%101)c2c34	dinaphtho[2,1,8,7-hijk:2',1',8',7'-stuv]ovalene	C42H16	QYQKNXGEKCVVCL-UHFFFAOYSA-N	InChI=1S/C42H16/c1-5-19-13-23-9-10-25-15-21-7-3-18-4-8-22-16-26-12-11-24-14-20-6-2-17(1)27-29(19)37-33(23)35(25)39-31(21)28(18)32(22)40-36(26)34(24)38(30(20)27)41(37)42(39)40/h1-16H	520.57644				beilstein	6453338;	;gmelin	2653102;	;formula	C42H16
chebi:118475				1-[(2R,3R,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-cyclohexylurea		InChI=1S/C21H32ClN3O5S/c22-15-6-9-18(10-7-15)31(28,29)23-13-12-17-8-11-19(20(14-26)30-17)25-21(27)24-16-4-2-1-3-5-16/h6-7,9-10,16-17,19-20,23,26H,1-5,8,11-14H2,(H2,24,25,27)/t17-,19-,20+/m1/s1	C1CCC(CC1)NC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCNS(=O)(=O)C3=CC=C(C=C3)Cl	C21H32ClN3O5S	474.016	DFLSSFAMCLDBJA-RLLQIKCJSA-N				lincs	LSM-29924;	;formula	C21H32ClN3O5S
chebi:44871				(2S)-1-\{(2R)-2-[(8S,11S)-8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl\}-N-tert-butylpiperidine-2-carboxamide		C28H43N5O6	1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]HEPTADECA- 1(16),13(17),14-TRIEN-11-YL)-2-HYDROXY-ETHYL]-PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE	(2S)-1-{(2R)-2-[(8S,11S)-8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl}-N-tert-butylpiperidine-2-carboxamide	GHEDXAXQQMZPLE-CWBXHPNXSA-N	InChI=1S/C28H43N5O6/c1-28(2,3)32-27(38)22-7-4-5-13-33(22)17-23(34)20-15-18-9-11-19(12-10-18)39-14-6-8-25(36)30-21(16-24(29)35)26(37)31-20/h9-12,20-23,34H,4-8,13-17H2,1-3H3,(H2,29,35)(H,30,36)(H,31,37)(H,32,38)/t20-,21-,22-,23+/m0/s1	[H]O[C@]([H])(C([H])([H])N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])Oc2c([H])c([H])c(c([H])c2[H])C1([H])[H])C([H])([H])C(=O)N([H])[H]	545.67112		chebi:48592		pdbechem	PI4;	;formula	C28H43N5O6
chebi:129390				LSM-40941		KKWAEGUSNQIREC-AFSNDHJISA-N	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20+,21-,22-/m1/s1	C25H35N3O6	C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC	473.563		chebi:24995		lincs	LSM-40941;	;formula	C25H35N3O6
chebi:30886				D-lupinic acid		C\\C(CO)=C/CNc1ncnc2n(C[C@@H](N)C(O)=O)cnc12	(S)-2-Amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoic acid	306.32066	InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m1/s1	3-[N6-(4-Hydroxyisopentenyl)adeninyl]-L-alanine	LJJHXRRUVASJDX-YPNJUMGQSA-N	3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-D-alanine	Lupinic acid	C13H18N6O3				beilstein	3596363;	;cas	67392-79-4;	;kegg	C01513;	;formula	C13H18N6O3
chebi:80746				Baldrinal		InChI=1S/C12H10O4/c1-8(14)16-6-10-5-15-7-12-9(4-13)2-3-11(10)12/h2-5,7H,6H2,1H3	C12H10O4	QIUOVIRIFZOCLL-UHFFFAOYSA-N	CC(=O)OCc1cocc2c(C=O)ccc12	218.20540		chebi:33855		cas	18234-46-3;	;kegg	C16811;	;formula	C12H10O4
chebi:89951				Normetanephrine		3-O-Methyl-Noradrenaline	Dl-Normetanephrine	m-O-Methylnorepinephrine	Dl-N-Normetanephrine	O-Methylnoradrenaline	InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3	C=1(C=C(C(=CC1)O)OC)C(O)CN	3-Methoxy-Noradrenaline	C9H13NO3	183.205	YNYAYWLBAHXHLL-UHFFFAOYSA-N	4-(2-amino-1-hydroxyethyl)-2-methoxyphenol	(+/-)-Normetanephrine	L-Normetanephrine	N111	(+/-)-alpha-(aminomethyl)-4-hydroxy-3-methoxy-Benzenemethanol	Normetadrenaline	4-(2-Amino-1-hydroxyethyl)-2-methoxyphenol	alpha-(Aminomethyl)-4-hydroxy-3-methoxy-Benzenemethanol		chebi:33567		cas	97-31-4;	;wikipedia	Normetanephrine;	;hmdb	HMDB00819;	;pmid	4073504	15718487	1968956	16371743	10732269	15644397	3035087	7666591	12439775	12649306	15606377	10338428	9626157	6821934	2026685	15801496	15673315;	;formula	C9H13NO3
chebi:36751		chebi:8684	chebi:26453		pyrrole-2-carboxylic acid		pyrrole-2-carboxylic acid	WRHZVMBBRYBTKZ-UHFFFAOYSA-N	PCA	1H-pyrrole-2-carboxylic acid	OC(=O)c1ccc[nH]1	Pyrrole-2-carboxylate	InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)	C5H5NO2	2-pyrrolecarboxylic acid	111.09874	Minaline		chebi:26454		beilstein	80825;	;pdbechem	PYC;	;kegg	C05942;	;gmelin	101562;	;formula	C5H5NO2;	;cas	634-97-9;	;drugbank	DB02543;	;pmid	21634415
chebi:76957				N-2-hydroxytetracosenoylsphingosine		664.09680	2-OH-C24:1 ceramide	N-2-hydroxytetracosenoylsphingosine	N-2-hydroxytetracosenoyl ceramide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)C(O)[*]	C42H81NO4		chebi:16456		formula	C42H81NO4
chebi:88724				DG(14:1(9Z)/20:3(5Z,8Z,11Z)/0:0)		588.902	Diacylglycerol	Diglyceride	DAG(34:4)	DAG(14:1n5/20:3n9)	Diacylglycerol(14:1n5/20:3n9)	C37H64O5	(2S)-1-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate	Diacylglycerol(34:4)	Diacylglycerol(14:1w5/20:3w9)	Diacylglycerol(14:1/20:3)	DG(34:4)	DG(14:1w5/20:3w9)	InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h10,12,16-17,19-20,24,26,35,38H,3-9,11,13-15,18,21-23,25,27-34H2,1-2H3/b12-10-,17-16-,20-19-,26-24-/t35-/m0/s1	IWFGCEFHVOYIJT-CTBOBERRSA-N	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])O	DG(14:1n5/20:3n9)	DG(14:1/20:3)	DAG(14:1w5/20:3w9)	1-Myristoleoyl-2-meadoyl-sn-glycerol	DAG(14:1/20:3)		chebi:23899		hmdb	HMDB07052;	;pmid	20671299;	;formula	C37H64O5
chebi:81013				7alpha,25-Dihydroxy-4-cholesten-3-one		C27H44O3	7alpha,25-dihydroxy-4-cholesten-3-one	POUKDTOWHPHYQU-HENOKILYSA-N	InChI=1S/C27H44O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h15,17,20-24,29-30H,6-14,16H2,1-5H3/t17-,20-,21+,22+,23-,24+,26+,27-/m1/s1	416.63650	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C				kegg	C17332;	;formula	C27H44O3
chebi:116606				1-(4-methylphenyl)-3-[[2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-octahydro-1H-4,7-epoxyisoindol-4-yl]methyl]thiourea		433.525	CC1=CC=C(C=C1)NC(=S)NCC23C=CC(O2)C4C3C(=O)N(C4=O)C5=CC=C(C=C5)C	InChI=1S/C24H23N3O3S/c1-14-3-7-16(8-4-14)26-23(31)25-13-24-12-11-18(30-24)19-20(24)22(29)27(21(19)28)17-9-5-15(2)6-10-17/h3-12,18-20H,13H2,1-2H3,(H2,25,26,31)	UAKHLGWRPMSYGS-UHFFFAOYSA-N	C24H23N3O3S				lincs	LSM-28061;	;formula	C24H23N3O3S
chebi:51862				methyl (R)-phenyl[(S)-piperidin-2-yl]acetate		C14H19NO2	methyl (alphaR,2S)-phenyl-(piperidin-2-yl)acetate	DUGOZIWVEXMGBE-QWHCGFSZSA-N	methyl (2R)-phenyl[(2S)-piperidin-2-yl]acetate	COC(=O)[C@@H]([C@@H]1CCCCN1)c1ccccc1	InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13+/m0/s1	erythro-(2R,2'S)-methyl phenidate	233.30620		chebi:84276		beilstein	7974782;	;reaxys	7974782;	;formula	C14H19NO2
chebi:9768				Tryptanthrine		C15H8N2O2	O=C1c2ccccc2-n2c1nc1ccccc1c2=O	InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H	Tryptanthrine	VQQVWGVXDIPORV-UHFFFAOYSA-N	248.237				cas	13220-57-0;	;kegg	C10742;	;knapsack	C00002200;	;formula	C15H8N2O2
chebi:98508				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide		IXXIZSABFJAVRH-CJYKMDJTSA-N	573.703	COC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)N[C@@H]4CCN(C4)CC5=CC=CC=C5)O	C29H39N3O7S	InChI=1S/C29H39N3O7S/c1-37-24-7-10-26(11-8-24)40(35,36)32-18-23(33)19-38-20-28-27(32)12-9-25(39-28)15-29(34)30-22-13-14-31(17-22)16-21-5-3-2-4-6-21/h2-8,10-11,22-23,25,27-28,33H,9,12-20H2,1H3,(H,30,34)/t22-,23+,25+,27+,28-/m1/s1		chebi:35358		lincs	LSM-9887;	;formula	C29H39N3O7S
chebi:98485				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		InChI=1S/C29H31N3O6/c1-36-24-5-3-2-4-19(24)16-31-27(34)15-21-14-23-22-13-20(32-28(35)12-18-8-10-30-11-9-18)6-7-25(22)38-29(23)26(17-33)37-21/h2-11,13,21,23,26,29,33H,12,14-17H2,1H3,(H,31,34)(H,32,35)/t21-,23+,26+,29-/m0/s1	517.574	ZGXOXQUBSYKGRY-WFGDJLRYSA-N	C29H31N3O6	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5				lincs	LSM-9864;	;formula	C29H31N3O6
chebi:115427				N-[(5R,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3	C23H35N3O4	YNEIZQUEDXPWMX-DMPWYTOCSA-N	417.543	InChI=1S/C23H35N3O4/c1-15-11-26(12-18-6-7-18)16(2)14-30-21-10-19(24-17(3)27)8-9-20(21)23(28)25(4)13-22(15)29-5/h8-10,15-16,18,22H,6-7,11-14H2,1-5H3,(H,24,27)/t15-,16+,22-/m0/s1		chebi:24995		lincs	LSM-26884;	;formula	C23H35N3O4
chebi:71205				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb	XJQVFOVYADRURS-KQTVYHKSSA-N	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	C42H71N3O31	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O	Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc	InChI=1S/C42H71N3O31/c1-10(52)43-19-25(58)32(16(7-49)66-37(19)65)73-41-30(63)35(23(56)14(5-47)68-41)75-39-21(45-12(3)54)27(60)34(18(9-51)71-39)74-42-31(64)36(24(57)15(6-48)69-42)76-38-20(44-11(2)53)26(59)33(17(8-50)70-38)72-40-29(62)28(61)22(55)13(4-46)67-40/h13-42,46-51,55-65H,4-9H2,1-3H3,(H,43,52)(H,44,53)(H,45,54)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25-,26-,27-,28+,29-,30-,31-,32-,33-,34-,35+,36+,37-,38+,39+,40+,41+,42+/m1/s1	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	1114.01460		chebi:62506		pmid	19443021	25568069;	;formula	C42H71N3O31
chebi:68806				penochalasin A		InChI=1S/C33H47N3O4/c1-17-8-7-10-22-30-32(4,40-30)19(3)27-25(15-20-16-34-23-11-6-5-9-21(20)23)36-31(39)33(22,27)26-13-12-24(35-26)29(38)28(37)18(2)14-17/h7,10,14,17,19-27,30,34-35H,5-6,8-9,11-13,15-16H2,1-4H3,(H,36,39)/b10-7-,18-14-/t17-,19-,20?,21?,22-,23?,24?,25-,26?,27-,30-,32+,33+/m0/s1	C33H47N3O4	[H]C1C([H])C([H])C2C(C1[H])N([H])C([H])C2C([H])([H])[C@]1([H])N([H])C(=O)[C@@]23C4C([H])C([H])C(N4[H])C(=O)C(=O)\\C(=C([H])/[C@@]([H])(C([H])([H])[H])C([H])([H])\\C([H])=C([H])/[C@@]2([H])[C@]2([H])O[C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]13[H])C([H])([H])[H]	549.74400	ZVUUSCIUTSTAQU-VSECEXQQSA-N				pmid	16499339;	;formula	C33H47N3O4
chebi:34325				3,4-diphenyltetrahydrofuran		InChI=1S/C16H16O/c1-3-7-13(8-4-1)15-11-17-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2	3,4-Diphenyltetrahydrofuran	3,4-diphenyloxolane	BQRJKBFGRQFFMF-UHFFFAOYSA-N	C16H16O	224.29764	C1OCC(C1c1ccccc1)c1ccccc1				cas	93433-53-5;	;beilstein	1428456;	;kegg	C14277;	;formula	C16H16O
chebi:40074				2,3-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-b]pyridin-4-amine		2,3-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-b]pyridin-4-amine	InChI=1S/C25H26N4O/c1-3-7-19(8-4-1)22-23-21(27-15-18-29-16-13-26-14-17-29)11-12-28-25(23)30-24(22)20-9-5-2-6-10-20/h1-12,26H,13-18H2,(H,27,28)	2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDIN-4-AMINE	C25H26N4O	[H]N(c1c([H])c([H])nc2oc(-c3c([H])c([H])c([H])c([H])c3[H])c(-c3c([H])c([H])c([H])c([H])c3[H])c12)C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N([H])C([H])([H])C1([H])[H]	398.50030	QUIQCYFSBGOBKE-UHFFFAOYSA-N				pdbechem	547;	;formula	C25H26N4O
chebi:105198				LSM-16561		InChI=1S/C21H24N2O4/c1-11-13(10-22)18(12-6-16(26-4)20(25)17(7-12)27-5)19-14(23-11)8-21(2,3)9-15(19)24/h6-7,18-19,25H,8-9H2,1-5H3	C21H24N2O4	CC1=C(C(C2C(=N1)CC(CC2=O)(C)C)C3=CC(=C(C(=C3)OC)O)OC)C#N	YRBBPAJMHDUQCY-UHFFFAOYSA-N	368.427				lincs	LSM-16561;	;formula	C21H24N2O4
chebi:100942				2-[(3S,6aR,8S,10aR)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-chlorophenyl)methyl]acetamide		C1C[C@@H]2[C@H](COC[C@H](CN2CC3=C(C=CC(=C3)F)F)O)O[C@@H]1CC(=O)NCC4=CC=C(C=C4)Cl	VYCGBAYEGCCJIH-ZQRMPTRQSA-N	C25H29ClF2N2O4	494.959	InChI=1S/C25H29ClF2N2O4/c26-18-3-1-16(2-4-18)11-29-25(32)10-21-6-8-23-24(34-21)15-33-14-20(31)13-30(23)12-17-9-19(27)5-7-22(17)28/h1-5,7,9,20-21,23-24,31H,6,8,10-15H2,(H,29,32)/t20-,21-,23+,24-/m0/s1				lincs	LSM-12315;	;formula	C25H29ClF2N2O4
chebi:124226				1-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		RRKRQZMEMKUNGW-HOZJOUCCSA-N	C27H39N5O5	InChI=1S/C27H39N5O5/c1-16-12-32(17(2)15-33)25(34)11-21-10-22(28-27(35)29-26-18(3)30-37-19(26)4)8-9-23(21)36-24(16)14-31(5)13-20-6-7-20/h8-10,16-17,20,24,33H,6-7,11-15H2,1-5H3,(H2,28,29,35)/t16-,17-,24-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO	513.630		chebi:35618		lincs	LSM-35668;	;formula	C27H39N5O5
chebi:67257				N-(ethoxycarbonyl)-4-hydroxyproline		1-(ethoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid	GLIQJUYGTGNRDD-UHFFFAOYSA-N	1-(ethoxycarbonyl)-4-hydroxyproline	CCOC(=O)N1CC(O)CC1C(O)=O	C8H13NO5	203.19250	InChI=1S/C8H13NO5/c1-2-14-8(13)9-4-5(10)3-6(9)7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)		chebi:24741		pmid	22770225;	;formula	C8H13NO5
chebi:128748				N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylmethanesulfonamide		375.487	C19H25N3O3S	CN(C[C@H]1[C@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C	InChI=1S/C19H25N3O3S/c1-21(26(2,24)25)13-17-19(15-8-4-3-5-9-15)18(14-23)22(17)12-16-10-6-7-11-20-16/h3-11,17-19,23H,12-14H2,1-2H3/t17-,18+,19+/m0/s1	RQHYYUNNBVLCKA-IPMKNSEASA-N				lincs	LSM-40302;	;formula	C19H25N3O3S
chebi:44081				6-methylthioinosine		Me6MPR	6-methylthiopurine riboside	6-S-methyl-6-thioinosine	methylmercaptopurine riboside	6-(methylthio)purine ribonucleoside	6-methylmercaptopurine riboside	6-methyl-9-ribofuranosylpurine-6-thiol	6-methyl MP riboside	MMPR	6-methylmercaptopurine ribonucleoside	6-(methylsulfanyl)-9-beta-D-ribofuranosyl-9H-purine	InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1	CSc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZDRFDHHANOYUTE-IOSLPCCCSA-N	2-HYDROXYMETHYL-5-(6-METHYLSULFANYL-PURIN-9-YL)-TETRAHYDRO-FURAN-3,4-DIOL	298.31800	C11H14N4O4S	methylthioinosine	6-methyl MP-riboside	6-MMPR		chebi:26399	chebi:35666		pdbechem	MTP;	;formula	C11H14N4O4S;	;cas	342-69-8;	;drugbank	DB02896;	;reaxys	42871;	;pmid	7397683
chebi:122741				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CN=C4	SADWOVYOXJOVIV-NXMSCROESA-N	C26H35N5O4	InChI=1S/C26H35N5O4/c1-17-12-31(13-19-10-27-16-28-11-19)18(2)15-35-23-8-7-21(29-25(32)20-5-6-20)9-22(23)26(33)30(3)14-24(17)34-4/h7-11,16-18,20,24H,5-6,12-15H2,1-4H3,(H,29,32)/t17-,18+,24-/m1/s1	481.588		chebi:24995		lincs	LSM-34184;	;formula	C26H35N5O4
chebi:27779		chebi:5546	chebi:24429		griseofulvin		griseofulvine	COc1cc(OC)c2C(=O)[C@]3(Oc2c1Cl)[C@H](C)CC(=O)C=C3OC	griseofulvinum	Sporostatin	Lamoryl	Grisovin	Poncyl	(2S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H,4'H-spiro[1-benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione	InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1	Likuden	griseofulvina	griseofulvin	Griseofulvin	C17H17ClO6	Grysio	Fulcin	Spirofulvin	Grisactin	352.76598	Curling factor	Fulvicin	(+)-griseofulvin	DDUHZTYCFQRHIY-RBHXEPJQSA-N	Grifulvin	amudane				wikipedia	Griseofulvin;	;lincs	LSM-5259;	;kegg	D00209	C06686;	;formula	C17H17ClO6;	;lipid_maps_instance	LMPK13060001;	;beilstein	95226;	;patent	US3069329	US3069328;	;knapsack	C00002398;	;reaxys	95226;	;cas	126-07-8;	;drugbank	DB00400;	;pmid	3277037	16922553	23111828	15078340	25476923	14407521
chebi:38284				1,7-dicarba-closo-dodecaborane(12)		neobarene	1,7-dicarba-closo-dodecaborane(12)	144.22668	NHBIWBXUPGPZST-UHFFFAOYSA-N	InChI=1S/C2H12B10/c1-3-2-4(1,3)6(1)8(2,4)10(2)7(2,3)5(1,3)9(1,6)11(5,7,10)12(6,8,9)10/h1-12H	neocarborane	1,7-dicarbadodecaborane	1,7-dicarbadodecaborane(12)	m-dicarbadodecaborane	m-carborane	m-barene	C2H12B10	[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]557([H])[B]23([H])([C]8915[H])[C]%10467[H]		chebi:38282		cas	16986-24-6;	;gmelin	27210;	;formula	C2H12B10
chebi:6773				Mesaconitine		XUHJBXVYNBQQBD-TUWOXVOMSA-N	COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC	631.712	Mesaconitine	InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1	C33H45NO11				cas	2752-64-9;	;kegg	C08698;	;knapsack	C00001654	C00028576;	;formula	C33H45NO11
chebi:38045				Cy3-monofunctional dye(1-)		726.83832	C35H40N3O10S2	[H]C(=CC([H])=C1N(CC)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O	InChI=1S/C35H41N3O10S2/c1-6-36-27-16-14-23(49(42,43)44)21-25(27)34(2,3)29(36)11-10-12-30-35(4,5)26-22-24(50(45,46)47)15-17-28(26)37(30)20-9-7-8-13-33(41)48-38-31(39)18-19-32(38)40/h10-12,14-17,21-22H,6-9,13,18-20H2,1-5H3,(H-,42,43,44,45,46,47)/p-1	1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[3-(1-ethyl-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-3H-indolium-5-sulfonate	SOVMUUCAZOFIQP-UHFFFAOYSA-M	2-[3-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-1-ethyl-3,3-dimethyl-3H-indolium-5-sulfonate		chebi:33554	chebi:37987		gmelin	1707321;	;formula	C35H40N3O10S2
chebi:20149				3-oxo-2-(cis-2'pentenyl)-cyclopentane-1-octanoic acid		3-oxo-2-(cis-2'pentenyl)-cyclopentane-1-octanoic acid		chebi:35871		
chebi:71850				phosphatidylethanolamine O-36:4 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	phosphatidylethanolamine(O-36:4)	PE O-36:4	PE(O-36:4)	726.0184	C41H76NO7P		chebi:68488		formula	C41H76NO7P
chebi:107705				2-(2,4-dichlorophenoxy)-N-[4-(4-morpholinylmethyl)phenyl]acetamide		C1COCCN1CC2=CC=C(C=C2)NC(=O)COC3=C(C=C(C=C3)Cl)Cl	JVKMDAQMPNCPNK-UHFFFAOYSA-N	C19H20Cl2N2O3	395.280	InChI=1S/C19H20Cl2N2O3/c20-15-3-6-18(17(21)11-15)26-13-19(24)22-16-4-1-14(2-5-16)12-23-7-9-25-10-8-23/h1-6,11H,7-10,12-13H2,(H,22,24)		chebi:13248		lincs	LSM-19084;	;formula	C19H20Cl2N2O3
chebi:117900				N,N-dipropyl-2-(1-pyrrolidinyl)-4-quinazolinamine		298.427	OGHCQVZDGSDMAO-UHFFFAOYSA-N	CCCN(CCC)C1=NC(=NC2=CC=CC=C21)N3CCCC3	InChI=1S/C18H26N4/c1-3-11-21(12-4-2)17-15-9-5-6-10-16(15)19-18(20-17)22-13-7-8-14-22/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3	C18H26N4				lincs	LSM-29349;	;formula	C18H26N4
chebi:38970				calycanthidine		GSQUXSFTXJRLQJ-UHFFFAOYSA-N	InChI=1S/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3	360.49538	CN1CCC2(C1Nc1ccccc21)C12CCN(C)C1N(C)c1ccccc21	1,1',8-trimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole	C23H28N4		chebi:35412		beilstein	630371;	;formula	C23H28N4
chebi:104384				1-[(4R,7S,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea		InChI=1S/C28H35FN4O5/c1-17-14-33(26(34)19-8-9-19)18(2)16-38-24-11-10-22(13-23(24)27(35)32(3)15-25(17)37-4)31-28(36)30-21-7-5-6-20(29)12-21/h5-7,10-13,17-19,25H,8-9,14-16H2,1-4H3,(H2,30,31,36)/t17-,18+,25+/m0/s1	526.601	UCDDDGMWGBQWAH-YYULODDRSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4	C28H35FN4O5		chebi:24995		lincs	LSM-15748;	;formula	C28H35FN4O5
chebi:74968				1-icosanoyl-sn-glycero-3-phosphocholine		1-arachidoyl-sn-glycero-3-phosphocholine	1-eicosanoyl-sn-glycero-3-phosphocholine	Lysophosphatidylcholine(20:0/0:0)	LysoPC(20:0)	1-Arachidonyl-glycero-3-phosphocholine	1-arachidoyl-GPC (20:0)	InChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3/t27-/m1/s1	GPC(20:0)	UATOAILWGVYRQS-HHHXNRCGSA-N	LPC(20:0)	Lysophosphatidylcholine(20:0)	C28H58NO7P	(2R)-2-hydroxy-3-(icosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	551.73640	LPC(20:0/0:0)	PC(20:0/0:0)	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C	1-arachidoyl-GPC	LysoPC(20:0/0:0)		chebi:58168	chebi:67058		hmdb	HMDB10390;	;reaxys	5662736;	;formula	C28H58NO7P;	;lipid_maps_instance	LMGP01050045
chebi:2668				amlodipine		amlodipinum	amlodipine	Amlodipine Free Base	C20H25ClN2O5	HTIQEAQVCYTUBX-UHFFFAOYSA-N	amlodipino	InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3	3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate	3-Ethyl-5-methyl (+-)-2-(2-aminoethoxymethyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate	408.87600	CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC		chebi:23990	chebi:25248		wikipedia	Amlodipine;	;beilstein	3570229;	;lincs	LSM-1388;	;kegg	D07450	C06825;	;formula	C20H25ClN2O5;	;patent	EP89167	US4572909;	;cas	88150-42-9;	;drugbank	DB00381;	;pmid	16422032	9156957	19450066	8310973	1834846	8310972	7522286	21591999	1532771;	;reaxys	3570229
chebi:121492				2-(1H-benzimidazol-2-ylthio)-1-(2,3-dimethyl-1-indolyl)ethanone		CC1=C(N(C2=CC=CC=C12)C(=O)CSC3=NC4=CC=CC=C4N3)C	335.425	C19H17N3OS	InChI=1S/C19H17N3OS/c1-12-13(2)22(17-10-6-3-7-14(12)17)18(23)11-24-19-20-15-8-4-5-9-16(15)21-19/h3-10H,11H2,1-2H3,(H,20,21)	CAPMCIXDPRWVQT-UHFFFAOYSA-N				lincs	LSM-32935;	;formula	C19H17N3OS
chebi:101419				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		InChI=1S/C33H36N2O7/c36-20-30-32-28(27-16-23(8-11-29(27)42-32)35-33(38)22-12-14-39-15-13-22)17-26(41-30)18-31(37)34-19-21-6-9-25(10-7-21)40-24-4-2-1-3-5-24/h1-11,16,22,26,28,30,32,36H,12-15,17-20H2,(H,34,37)(H,35,38)/t26-,28+,30-,32-/m0/s1	572.649	C33H36N2O7	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6	MARYDHBQWVLAFX-YTXOVJPBSA-N		chebi:35618		lincs	LSM-12782;	;formula	C33H36N2O7
chebi:130797				1-[(2S,3S)-2-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(2-pyridinyl)ethanone		395.452	C22H25N3O4	InChI=1S/C22H25N3O4/c1-29-13-20(28)25-18(12-26)21(16-7-3-2-4-8-16)22(25)14-24(15-22)19(27)11-17-9-5-6-10-23-17/h2-10,18,21,26H,11-15H2,1H3/t18-,21+/m1/s1	COCC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)CC3=CC=CC=N3)C4=CC=CC=C4)CO	NZDFGTNNLPRLOE-NQIIRXRSSA-N				lincs	LSM-42346;	;formula	C22H25N3O4
chebi:73445				Asp-Arg		C10H19N5O5	L-Asp-L-Arg	DR	N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O	PSZNHSNIGMJYOZ-WDSKDSINSA-N	L-alpha-aspartyl-L-arginine	D-R	InChI=1S/C10H19N5O5/c11-5(4-7(16)17)8(18)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1	289.28840		chebi:46761		hmdb	HMDB28747;	;reaxys	8579207;	;formula	C10H19N5O5
chebi:99900				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]cyclopropanecarboxamide		C17H28N4O3	InChI=1S/C17H28N4O3/c1-11(2)15-9-21(20-19-15)8-7-13-5-6-14(16(10-22)24-13)18-17(23)12-3-4-12/h9,11-14,16,22H,3-8,10H2,1-2H3,(H,18,23)/t13-,14-,16+/m1/s1	CC(C)C1=CN(N=N1)CC[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3CC3	336.430	TWVDNKQJDYICCW-FMKPAKJESA-N				lincs	LSM-11279;	;formula	C17H28N4O3
chebi:93075				N2,N2-dimethyl-6-[[(1-phenyl-5-tetrazolyl)thio]methyl]-1,3,5-triazine-2,4-diamine		BCGLGHKBCNEHSY-UHFFFAOYSA-N	C13H15N9S	InChI=1S/C13H15N9S/c1-21(2)12-16-10(15-11(14)17-12)8-23-13-18-19-20-22(13)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,14,15,16,17)	329.385	CN(C)C1=NC(=NC(=N1)N)CSC2=NN=NN2C3=CC=CC=C3				lincs	LSM-3370;	;formula	C13H15N9S
chebi:108344				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitrophenyl)acetamide		InChI=1S/C16H14N2O5/c19-16(9-11-3-1-2-4-13(11)18(20)21)17-12-5-6-14-15(10-12)23-8-7-22-14/h1-6,10H,7-9H2,(H,17,19)	C16H14N2O5	C1COC2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3[N+](=O)[O-]	XGHKZYBUOLPQDC-UHFFFAOYSA-N	314.293		chebi:22160		lincs	LSM-19720;	;formula	C16H14N2O5
chebi:94966				LSM-6185		360.402	DFBIRQPKNDILPW-KTGKZQHOSA-N	InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11?,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1	C20H24O6	CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C(C5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C				lincs	LSM-6185;	;formula	C20H24O6
chebi:110943				N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		596.759	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24+,25+,30+/m1/s1	C33H48N4O6	DXYWKCBATINIRK-DUXAABNJSA-N		chebi:24995		lincs	LSM-22387;	;formula	C33H48N4O6
chebi:86920				Phenyl coumaran biphenyl		CCCC1=CC=2C(C)C(C3=CC(C=4C=C(C=C(C4O)OC)C5C(C)C=6C=C(CCC)C=C(C6O5)OC)=C(C(=C3)OC)O)OC2C(=C1)OC	654.3192684320001	InChI=1S/C40H46O8/c1-9-11-23-13-27-21(3)37(47-39(27)33(15-23)45-7)25-17-29(35(41)31(19-25)43-5)30-18-26(20-32(44-6)36(30)42)38-22(4)28-14-24(12-10-2)16-34(46-8)40(28)48-38/h13-22,37-38,41-42H,9-12H2,1-8H3	C40H46O8	LFKXXEUMAZKJCD-UHFFFAOYSA-N				formula	C40H46O8
chebi:123246				2,5-dimethyl-4-(4-methyl-1-piperidinyl)-6-thieno[2,3-d]pyrimidinecarboxylic acid		ZAYBTAGWQGMXRC-UHFFFAOYSA-N	InChI=1S/C15H19N3O2S/c1-8-4-6-18(7-5-8)13-11-9(2)12(15(19)20)21-14(11)17-10(3)16-13/h8H,4-7H2,1-3H3,(H,19,20)	CC1CCN(CC1)C2=C3C(=C(SC3=NC(=N2)C)C(=O)O)C	305.397	C15H19N3O2S				lincs	LSM-34688;	;formula	C15H19N3O2S
chebi:116846				2-(N-ethylanilino)-4-thieno[3,2-d][1,3]thiazinone		288.391	C14H12N2OS2	InChI=1S/C14H12N2OS2/c1-2-16(10-6-4-3-5-7-10)14-15-11-8-9-18-12(11)13(17)19-14/h3-9H,2H2,1H3	NFCRWKNWRAOKQC-UHFFFAOYSA-N	CCN(C1=CC=CC=C1)C2=NC3=C(C(=O)S2)SC=C3				lincs	LSM-28297;	;formula	C14H12N2OS2
chebi:47988				silyl ether		[*]O[Si]([*])([*])[*]	OSiR4	silyl ether	silyl ethers		chebi:25698		formula	OSiR4
chebi:78594				5alpha-pregan-20beta-ol-3-one		InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-14,16-19,22H,4-12H2,1-3H3/t13-,14+,16+,17-,18+,19+,20+,21-/m1/s1	(5alpha,20beta)-20-hydroxypregnan-3-one	C21H34O2	5alpha-pregnan-20beta-ol-3-one	Allopregnan-20beta-ol-3-one	(5alpha,20R)-20-hydroxypregnan-3-one	318.49350	C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	DYVGYXXLXQESJE-XPLLOJBJSA-N		chebi:47788		cas	516-58-5;	;reaxys	2621511;	;formula	C21H34O2
chebi:123549				1-[(2R,3S,6R)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propylurea		QCWCRAHEENXEDE-PVAVHDDUSA-N	C18H28FN3O5S	417.497	InChI=1S/C18H28FN3O5S/c1-2-9-20-18(24)22-16-7-6-14(27-17(16)12-23)8-10-21-28(25,26)15-5-3-4-13(19)11-15/h3-5,11,14,16-17,21,23H,2,6-10,12H2,1H3,(H2,20,22,24)/t14-,16+,17+/m1/s1	CCCNC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CCNS(=O)(=O)C2=CC=CC(=C2)F				lincs	LSM-34991;	;formula	C18H28FN3O5S
chebi:131521				O-hexadecenedioylcarnitine		C(C(CC([O-])=O)OC(=O)*)[N+](C)(C)C	427.576	C23H41NO6		chebi:17387		formula	C23H41NO6
chebi:38404				flavonol 3-O-D-galactoside		2-phenyl-3-beta-D-galactosyl-4H-chromen-4-one	XUDNWQSXPROHLK-LEIZQOOTSA-N	C21H20O8	4-oxo-2-phenyl-4H-chromen-3-yl D-galactopyranoside	OC[C@H]1OC(Oc2c(oc3ccccc3c2=O)-c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	400.37870	InChI=1S/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16+,17+,18-,21?/m1/s1				kegg	C03502;	;reaxys	10722939;	;formula	C21H20O8
chebi:86307				KGKGKGKGKGENPVVHFFYNIVTPRTP		DUPNHKMUSKBCSU-XMLUCGRUSA-N	2955.41780	K G K G K G K G K G E N P V V H F F Y N I V T P R T P	C136H216N40O34	L-lysylglycyl-L-lysylglycyl-L-lysylglycyl-L-lysylglycyl-L-lysylglycyl-L-glutaminyl-L-asparaginyl-L-prolyl-L-valyl-L-valyl-L-histidyl-L-phenylalanyl-L-phenylalanyl-L-tyrosyl-L-asparaginyl-L-isoleucyl-L-valyl-L-threonyl-L-prolyl-L-arginyl-L-threonyl-L-proline	InChI=1S/C136H216N40O34/c1-11-76(8)111(131(205)170-110(75(6)7)130(204)173-113(78(10)178)133(207)175-58-30-42-97(175)126(200)161-89(41-28-56-149-136(146)147)120(194)172-112(77(9)177)134(208)176-59-31-44-99(176)135(209)210)171-125(199)95(64-101(144)181)165-123(197)93(62-81-45-47-83(179)48-46-81)163-121(195)91(60-79-32-14-12-15-33-79)162-122(196)92(61-80-34-16-13-17-35-80)164-124(198)94(63-82-66-148-72-155-82)166-128(202)108(73(2)3)169-129(203)109(74(4)5)168-127(201)98-43-29-57-174(98)132(206)96(65-102(145)182)167-119(193)90(49-50-100(143)180)160-107(187)71-154-118(192)88(40-22-27-55-141)159-106(186)70-153-117(191)87(39-21-26-54-140)158-105(185)69-152-116(190)86(38-20-25-53-139)157-104(184)68-151-115(189)85(37-19-24-52-138)156-103(183)67-150-114(188)84(142)36-18-23-51-137/h12-17,32-35,45-48,66,72-78,84-99,108-113,177-179H,11,18-31,36-44,49-65,67-71,137-142H2,1-10H3,(H2,143,180)(H2,144,181)(H2,145,182)(H,148,155)(H,150,188)(H,151,189)(H,152,190)(H,153,191)(H,154,192)(H,156,183)(H,157,184)(H,158,185)(H,159,186)(H,160,187)(H,161,200)(H,162,196)(H,163,195)(H,164,198)(H,165,197)(H,166,202)(H,167,193)(H,168,201)(H,169,203)(H,170,205)(H,171,199)(H,172,194)(H,173,204)(H,209,210)(H4,146,147,149)/t76?,77?,78?,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,108-,109-,110-,111-,112-,113-/m0/s1	LysGlyLysGlyLysGlyLysGlyLysGlyGluAsnProValValHisPhePheTyrAsnIleValThrProArgThrPro	CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O	Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-His-Phe-Phe-Tyr-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro	[KG]5-ENPVVHFFYNIVTPRTP		chebi:15841		pmid	26082772;	;formula	C136H216N40O34
chebi:86626				G b G b1-G		VPZOOBUFNSKRBM-UHFFFAOYSA-N	768.2629353279999	CC(=O)OCC(C=1C=CC(=C(C1)OC)OC(C)=O)C(C=2C=CC(=C(C2)OC)OC(COC(C)=O)C(C=3C=CC(=C(C3)OC)OC(C)=O)OC(C)=O)OC(C)=O	InChI=1S/C39H44O16/c1-21(40)49-19-30(27-10-13-31(51-23(3)42)34(16-27)46-7)38(53-25(5)44)28-11-15-33(36(17-28)48-9)55-37(20-50-22(2)41)39(54-26(6)45)29-12-14-32(52-24(4)43)35(18-29)47-8/h10-18,30,37-39H,19-20H2,1-9H3	C39H44O16				formula	C39H44O16
chebi:84897				nogalonate(2-)		InChI=1S/C20H14O8/c1-8(21)5-13(23)15-9(7-14(24)25)6-11-17(19(15)27)20(28)16-10(18(11)26)3-2-4-12(16)22/h2-4,6,22,27H,5,7H2,1H3,(H,24,25)/p-2	[4-hydroxy-5-oxido-9,10-dioxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetate	C20H12O8	WTOVDVFGOSWBFR-UHFFFAOYSA-L	380.30560	[4,5-dihydroxy-9,10-dioxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetate	CC(=O)CC(=O)c1c(O)c2C(=O)c3c([O-])cccc3C(=O)c2cc1CC([O-])=O	nogalonate		chebi:35902		pmid	20052967;	;formula	C20H12O8
chebi:90501				alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(3-)		alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(3-)	C63H98N5O47R2	O([C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]2O)O)CO)CO)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O[C@H]4[C@@H]([C@@H](O[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(C)=O)([C@@H]([C@H](O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])CO)O)[H])C([O-])=O)[C@H]([C@H](O4)CO)O)O)NC(C)=O)[C@]7(O[C@H]([C@H](NC(=O)C)[C@H](C7)O)[C@@H]([C@H](O)CO)O)C(=O)[O-]	1677.460	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide		chebi:79346		formula	C63H98N5O47R2
chebi:101745				1-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CN=CC=C3)C)OC)C	InChI=1S/C27H39N5O4/c1-6-11-29-27(34)30-22-9-10-23-24(13-22)36-18-20(3)32(16-21-8-7-12-28-14-21)15-19(2)25(35-5)17-31(4)26(23)33/h7-10,12-14,19-20,25H,6,11,15-18H2,1-5H3,(H2,29,30,34)/t19-,20+,25+/m0/s1	C27H39N5O4	497.631	CHKBOEGZXMMFCS-WZOHSFFVSA-N		chebi:24995		lincs	LSM-13107;	;formula	C27H39N5O4
chebi:74479				1-(9Z)-hexadecenoyl-2-(13Z,16Z)-docosadienoyl-sn-glycero-3-phosphocholine		phosphatidylcholine(16:1(9Z)/22:2(13Z,16Z))	Phosphatidylcholine(16:1/22:2)	[H][C@@](COC(=O)CCCCCCC\\C=C/CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\\C=C/C\\C=C/CCCCC	InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16-17,19-21,44H,6-13,15,18,22-43H2,1-5H3/b16-14-,19-17-,21-20-/t44-/m1/s1	Phosphatidylcholine(38:3)	1-Palmitoleoyl-2-docosadienoyl-sn-glycero-3-phosphocholine	IHEXWEKEFCKFEL-UTIGHQPQSA-N	PC(16:1(9Z)/22:2(13Z,16Z))	Phosphatidylcholine(16:1omega7/22:2omega6)	GPCho(16:1(9Z)/22:2(13Z,16Z))	812.15070	PC(16:1omega7/22:2omega6)	GPCho(16:1/22:2)	C46H86NO8P	1-(9Z-hexadecenoyl)-2-(13Z,16Z-docosadienoyl)-glycero-3-phosphocholine	GPCho(38:3)	PC(16:1/22:2)	PC(38:3)	(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(9Z)-hexadec-9-enoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:64446		hmdb	HMDB08020;	;formula	C46H86NO8P;	;lipid_maps_instance	LMGP01011496
chebi:76502				(3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoyl-CoA(4-)		(R)-3-hydroxy-(14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriaconta-14,17,20,23,26,29-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	D-3-hydroxy-(14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA(4-)	C53H82N7O18P3S	(3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoyl-coenzyme A(4-)	(R)-3-OH-C32:6(omega-3)-CoA(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	1230.24100	(R)-3-hydroxy-(14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-coenzyme A(4-)	InChI=1S/C53H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,39-42,46-48,52,61,64-65H,4,7,10,13,16,19,22-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t41-,42-,46-,47-,48+,52-/m1/s1	(3R)-hydroxy-(14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA	SNXAVBGPAGYISO-ALHQLESVSA-J		chebi:84948	chebi:57319	chebi:65102		formula	C53H82N7O18P3S
chebi:57656				1-guanidino-1-deoxy-scyllo-inositol 4-phosphate(1-)		(2R,3S,5R,6S)-4-{[amino(iminio)methyl]amino}-2,3,5,6-tetrahydroxycyclohexyl phosphate	InChI=1S/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/p-1/t1-,2-,3+,4+,5-,6-	1-guanidino-1-deoxy-scyllo-inositol 4-phosphate anion	300.18310	LQSANMIGNWXLNF-CDRYSYESSA-M	1-guanidino-1-deoxy-scyllo-inositol 4-phosphate	C7H15N3O8P	NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O				formula	C7H15N3O8P
chebi:59381				GPL-25		InChI=1S/C93H161N5O33/c1-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-44-47-61(100)49-63(101)97-62(48-60-45-42-41-43-46-60)85(112)98-65(86(113)95-52(3)84(111)94-51(2)50-120-88-74(110)78(117-12)76(116-11)58(9)125-88)54(5)122-93-82(69(105)66(102)55(6)124-93)130-90-73(109)77(67(103)56(7)123-90)128-92-81(119-14)72(108)75(57(8)126-92)127-89-71(107)70(106)79(83(131-89)87(114)115)129-91-80(118-13)68(104)64(53(4)121-91)96-59(10)99/h41-43,45-46,51-58,61-62,64-83,88-93,100,102-110H,15-40,44,47-50H2,1-14H3,(H,94,111)(H,95,113)(H,96,99)(H,97,101)(H,98,112)(H,114,115)/t51-,52+,53-,54+,55-,56-,57-,58-,61?,62+,64+,65+,66+,67-,68+,69+,70+,71+,72+,73+,74+,75+,76-,77+,78-,79-,80-,81-,82+,83-,88?,89+,90-,91-,92-,93?/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](NC(C)=O)[C@@H](O)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O	C93H161N5O33	1877.28710	ITEFOUARIRZXCU-JZPCVTHUSA-N		chebi:59375		pmid	1284113;	;formula	C93H161N5O33
chebi:36602				2-dehydro-L-idonate		2-Keto-L-gulonate	C6H9O7	L-Sorbosonate	OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C([O-])=O	L-sorbosonate	L-xylo-hex-2-ulosonate	193.13150	VBUYCZFBVCCYFD-NUNKFHFFSA-M	2-Oxo-L-gulonate	2-Dehydro-L-idonate	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3+,4-/m0/s1	2-dehydro-L-idonate		chebi:35179		cas	526-98-7;	;kegg	C15673;	;formula	C6H9O7
chebi:123493				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]-1-methyl-4-imidazolesulfonamide		RVDWTGCIOVVFDR-SLFFLAALSA-N	CN1C=C(N=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)N3CCN(CC3)C4=CC=CC=C4	C22H31N5O5S	477.579	InChI=1S/C22H31N5O5S/c1-25-14-21(23-16-25)33(30,31)24-19-8-7-18(32-20(19)15-28)13-22(29)27-11-9-26(10-12-27)17-5-3-2-4-6-17/h2-6,14,16,18-20,24,28H,7-13,15H2,1H3/t18-,19-,20+/m0/s1				lincs	LSM-34935;	;formula	C22H31N5O5S
chebi:84328				cis-9-heptadecenoic acid		CCCCCCC\\C=C/CCCCCCCC(O)=O	(9Z)-heptadec-9-enoic acid	InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19)/b9-8-	C17H32O2	QSBYPNXLFMSGKH-HJWRWDBZSA-N	268.43480		chebi:59202	chebi:36001		agr	IND44166303;	;formula	C17H32O2;	;cas	1981-50-6;	;patent	WO9421247	EP0690710	US5708028;	;pmid	14263140	11157268	1854634;	;reaxys	1726108
chebi:114402				2-acetyl-6-amino-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile		C22H21N5O	CC(=O)N1CC=C2C(C1)C(C(C(=C2C#N)N)(C#N)C#N)CCC3=CC=CC=C3	AUYWZVBGWIZYPZ-UHFFFAOYSA-N	371.436	InChI=1S/C22H21N5O/c1-15(28)27-10-9-17-18(11-23)21(26)22(13-24,14-25)20(19(17)12-27)8-7-16-5-3-2-4-6-16/h2-6,9,19-20H,7-8,10,12,26H2,1H3				lincs	LSM-25862;	;formula	C22H21N5O
chebi:89024				TG(18:0/14:0/18:1(9Z))[iso6]		Tracylglycerol(18:0/14:0/18:1n9)	TG(18:0/14:0/18:1w9)	TG(18:0/14:0/18:1)	InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h24,26,50H,4-23,25,27-49H2,1-3H3/b26-24-/t50-/m0/s1	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\CCCCCCCC)=O	TG(50:1)	Triacylglycerol	C53H100O6	IFVQPZDHFMEHAS-YVUYSCDNSA-N	833.360	TAG(18:0/14:0/18:1n9)	Tracylglycerol(50:1)	TAG(18:0/14:0/18:1)	Tracylglycerol(18:0/14:0/18:1)	(2R)-3-(octadecanoyloxy)-2-(tetradecanoyloxy)propyl (9Z)-octadec-9-enoate	TAG(18:0/14:0/18:1w9)	TAG(50:1)	1-Stearoyl-2-myristoyl-3-oleoyl-glycerol	Tracylglycerol(18:0/14:0/18:1w9)	TG(18:0/14:0/18:1n9)	Triglyceride		chebi:17855		hmdb	HMDB10429;	;pmid	20671299;	;formula	C53H100O6
chebi:32538				bacillosamine		[H][C@](C)(O)[C@@]([H])(N)[C@]([H])(O)[C@@]([H])(N)C=O	162.18704	InChI=1S/C6H14N2O3/c1-3(10)5(8)6(11)4(7)2-9/h2-6,10-11H,7-8H2,1H3/t3-,4+,5-,6-/m1/s1	C6H14N2O3	2,4-diamino-2,4,6-trideoxy-D-glucose	UOKKJQVOZSYEJM-JGWLITMVSA-N				formula	C6H14N2O3
chebi:101138				1-(4-chlorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C27H35ClN4O5/c1-6-25(33)32-14-17(2)24(36-5)15-31(4)26(34)22-12-11-21(13-23(22)37-16-18(32)3)30-27(35)29-20-9-7-19(28)8-10-20/h7-13,17-18,24H,6,14-16H2,1-5H3,(H2,29,30,35)/t17-,18-,24+/m1/s1	C27H35ClN4O5	531.045	FPIGUEAYUNMTQH-GGUMNFRJSA-N	CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)OC[C@H]1C)C)OC)C		chebi:24995		lincs	LSM-12507;	;formula	C27H35ClN4O5
chebi:110572				N-[(4R,7R,8R)-5-[(4-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)F	471.565	LJEPJNUBINCHMU-GAKIBJFNSA-N	InChI=1S/C26H34FN3O4/c1-17-13-30(14-20-6-8-21(27)9-7-20)18(2)16-34-24-11-10-22(28-19(3)31)12-23(24)26(32)29(4)15-25(17)33-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)/t17-,18-,25+/m1/s1	C26H34FN3O4		chebi:24995		lincs	LSM-22017;	;formula	C26H34FN3O4
chebi:99694				N-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-3-methoxybenzenesulfonamide		InChI=1S/C15H24N2O5S/c1-21-12-3-2-4-13(9-12)23(19,20)17-14-6-5-11(7-8-16)22-15(14)10-18/h2-4,9,11,14-15,17-18H,5-8,10,16H2,1H3/t11-,14+,15-/m1/s1	344.428	C15H24N2O5S	FUQFZQORNFVFMN-BYCMXARLSA-N	COC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCN				lincs	LSM-11073;	;formula	C15H24N2O5S
chebi:17640		chebi:11113	chebi:14454	chebi:11738	chebi:24816		3-(indol-3-yl)pyruvate		[O-]C(=O)C(=O)Cc1c[nH]c2ccccc12	InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)/p-1	indole-3-pyruvate	202.18616	3-(1H-indol-3-yl)-2-oxopropanoate	RSTKLPZEZYGQPY-UHFFFAOYSA-M	C11H8NO3		chebi:38468		reaxys	4455545;	;formula	C11H8NO3
chebi:76172				loxoprofen		2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoic acid	loxoprofenum	CC(C(O)=O)c1ccc(CC2CCCC2=O)cc1	C15H18O3	loxoprofene	246.30160	(+-)-((2-oxocyclopentyl)methyl)hydratropic acid	loxoprofen	InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)	loxoprofeno	YMBXTVYHTMGZDW-UHFFFAOYSA-N		chebi:36140	chebi:25384		wikipedia	Loxoprofen;	;lincs	LSM-5054;	;kegg	D08149;	;hmdb	HMDB41920;	;formula	C15H18O3;	;cas	68767-14-6;	;patent	WO2008020270	EP1767218;	;reaxys	2860055
chebi:132074				N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alaninate		N-[12-(S)-HPETE]-alaninate	HEDNIHSKHKFUON-RTYQQCFVSA-M	InChI=1S/C23H37NO5/c1-3-4-5-6-11-14-17-21(29-28)18-15-12-9-7-8-10-13-16-19-22(25)24-20(2)23(26)27/h8-12,14-15,18,20-21,28H,3-7,13,16-17,19H2,1-2H3,(H,24,25)(H,26,27)/p-1/b10-8-,12-9-,14-11-,18-15+/t20-,21-/m0/s1	N-(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoyl-alanine	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoyl]-L-alaninate	(2S)-2-{[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino}propanoate	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoyl]alaninate	C23H36NO5	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-L-alaninate	406.537	N-[12-(S)-HPETE]-Ala(1-)	C(=C/[C@H](C/C=C\\CCCCC)OO)\\C=C/C/C=C\\CCCC(=O)N[C@H](C([O-])=O)C		chebi:59874		formula	C23H36NO5
chebi:115629				1-(2-furanylmethylideneamino)-3-methylthiourea		183.232	CNC(=S)NN=CC1=CC=CO1	InChI=1S/C7H9N3OS/c1-8-7(12)10-9-5-6-3-2-4-11-6/h2-5H,1H3,(H2,8,10,12)	HYXWOVSEEKCMOC-UHFFFAOYSA-N	C7H9N3OS				lincs	LSM-27086;	;formula	C7H9N3OS
chebi:97737				LSM-9116		C33H40N2O5	InChI=1S/C33H40N2O5/c1-23-18-35(24(2)21-36)33(37)29-14-7-6-13-28(29)27-12-5-4-10-26(27)22-40-31(23)20-34(3)19-25-11-8-15-30-32(25)39-17-9-16-38-30/h4-8,10-15,23-24,31,36H,9,16-22H2,1-3H3/t23-,24+,31+/m0/s1	544.682	MEBNTFIGGVDNJI-BKZGZDJESA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=C5C(=CC=C4)OCCCO5)[C@H](C)CO		chebi:35618		lincs	LSM-9116;	;formula	C33H40N2O5
chebi:79298				(3R)-3,22-dihydroxybehenic acid		InChI=1S/C22H44O4/c23-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-21(24)20-22(25)26/h21,23-24H,1-20H2,(H,25,26)/t21-/m1/s1	372.58240	(3R)-3,22-dihydroxydocosanoic acid	IHEWAAVRGMOJHH-OAQYLSRUSA-N	OCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O	C22H44O4		chebi:15904	chebi:61355	chebi:10615	chebi:35972		formula	C22H44O4
chebi:38007				2-(4-dimethylaminostyryl)-1-ethylpyridinium iodide		2-{2-[4-(dimethylamino)phenyl]vinyl}-1-ethylpyridinium iodide	pinaflavol	(2-(p-(dimethylamino)styryl)ethyl)pyridinium iodide	InChI=1S/C17H21N2.HI/c1-4-19-14-6-5-7-17(19)13-10-15-8-11-16(12-9-15)18(2)3;/h5-14H,4H2,1-3H3;1H/q+1;/p-1	[I-].[H]C(=C([H])c1cccc[n+]1CC)c1ccc(cc1)N(C)C	2-(p-dimethylaminostyryl)-1-ethylpyridinium iodide	AMAXNNVXIBDEMV-UHFFFAOYSA-M	C17H21IN2	2-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylpyridinium iodide	380.26659				cas	3785-01-1;	;beilstein	4169767;	;formula	C17H21IN2
chebi:111352				5-bromo-N-(2-pyridinylmethylideneamino)-2-furancarboxamide		InChI=1S/C11H8BrN3O2/c12-10-5-4-9(17-10)11(16)15-14-7-8-3-1-2-6-13-8/h1-7H,(H,15,16)	C1=CC=NC(=C1)C=NNC(=O)C2=CC=C(O2)Br	294.104	C11H8BrN3O2	PEYBDTARUCNLSQ-UHFFFAOYSA-N		chebi:36055		lincs	LSM-22808;	;formula	C11H8BrN3O2
chebi:125465				N-[2-(4-methoxyphenyl)ethyl]acetamide		CC(=O)NCCC1=CC=C(C=C1)OC	C11H15NO2	InChI=1S/C11H15NO2/c1-9(13)12-8-7-10-3-5-11(14-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,12,13)	VIFWHZYHQSVJGD-UHFFFAOYSA-N	193.243		chebi:22160		lincs	LSM-36957;	;formula	C11H15NO2
chebi:108728				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		FZIMPWDREOYZDI-QYWGDWMGSA-N	C23H30N4O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CNC)[C@@H](C)CO	426.510	InChI=1S/C23H30N4O4/c1-15-13-27(16(2)14-28)22(29)11-18-10-19(4-5-20(18)31-21(15)12-24-3)26-23(30)17-6-8-25-9-7-17/h4-10,15-16,21,24,28H,11-14H2,1-3H3,(H,26,30)/t15-,16-,21-/m0/s1		chebi:25529		lincs	LSM-20127;	;formula	C23H30N4O4
chebi:6410				Leontiformine		LUGPGVVCVOWJLT-QLFBSQMISA-N	O=CN1CCCCC1[C@@H]1CC[C@@H]2CCCCN2C1	250.380	InChI=1S/C15H26N2O/c18-12-17-10-4-2-6-15(17)13-7-8-14-5-1-3-9-16(14)11-13/h12-15H,1-11H2/t13-,14+,15-/m1/s1	Leontiformine	C15H26N2O				cas	29073-26-5;	;kegg	C10771;	;knapsack	C00002224;	;formula	C15H26N2O
chebi:88002				Asp-Gly-Glu(3-)		VIRHEUMYXXLCBF-WDSKDSINSA-K	aspartyl-glycyl-glutamate(3-)	InChI=1S/C11H17N3O8/c12-5(3-9(18)19)10(20)13-4-7(15)14-6(11(21)22)1-2-8(16)17/h5-6H,1-4,12H2,(H,13,20)(H,14,15)(H,16,17)(H,18,19)(H,21,22)/p-3/t5-,6-/m0/s1	C(=O)([C@@H](N)CC([O-])=O)NCC(=O)N[C@H](C(=O)[O-])CCC(=O)[O-]	L-aspartyl-glycyl-L-glutamate(3-)	316.245	DGE(3-)	2-{[N-(2-amino-3-carboxylatopropanoyl)glycyl]amino}pentanedioate	L-Asp-Gly-L-Glu(3-)	C11H14N3O8				formula	C11H14N3O8
chebi:34123				1-Tridecanol		200.361	Fatty alcohol c-13	CCCCCCCCCCCCCO	C13H28O	InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3	XFRVVPUIAFSTFO-UHFFFAOYSA-N	Tridecyl alcohol	1-Tridecanol	tridecan-1-ol		chebi:17135		cas	112-70-9;	;kegg	C14509;	;hmdb	HMDB13316;	;pmid	17314143;	;formula	C13H28O
chebi:101003				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-oxanylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone		CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3CC4CCOCC4)O	C22H39N3O5	MTMISLSQWFYTRE-BQJUDKOJSA-N	InChI=1S/C22H39N3O5/c1-23-6-8-24(9-7-23)22(27)12-19-2-3-20-21(30-19)16-29-15-18(26)14-25(20)13-17-4-10-28-11-5-17/h17-21,26H,2-16H2,1H3/t18-,19+,20+,21-/m0/s1	425.563				lincs	LSM-12376;	;formula	C22H39N3O5
chebi:121828				5-cyano-2-phenyl-6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinecarboxylic acid ethyl ester		JZKXGDVUHZCZAG-UHFFFAOYSA-N	CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CCN(CC2)C3=CC=CC=N3)C4=CC=CC=C4	InChI=1S/C24H23N5O2/c1-2-31-24(30)20-16-19(17-25)23(27-22(20)18-8-4-3-5-9-18)29-14-12-28(13-15-29)21-10-6-7-11-26-21/h3-11,16H,2,12-15H2,1H3	413.473	C24H23N5O2				lincs	LSM-33271;	;formula	C24H23N5O2
chebi:98851				LSM-10230		CC(=O)N1[C@H]2[C@H](CN3C2=CC=C(C3=O)C=CC4=CC=CC=C4)[C@H]([C@@H]1C(=O)NC5=NC=CS5)CO	C25H24N4O4S	JROUXBMWQRIOQN-KRXUUXHPSA-N	476.549	InChI=1S/C25H24N4O4S/c1-15(31)29-21-18(19(14-30)22(29)23(32)27-25-26-11-12-34-25)13-28-20(21)10-9-17(24(28)33)8-7-16-5-3-2-4-6-16/h2-12,18-19,21-22,30H,13-14H2,1H3,(H,26,27,32)/t18-,19-,21+,22-/m1/s1		chebi:22475		lincs	LSM-10230;	;formula	C25H24N4O4S
chebi:102048				2-[(1S,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	556.605	CRNISVWSFUFTQR-MSUVVHHUSA-N	C28H29FN2O7S	InChI=1S/C28H29FN2O7S/c1-36-24-5-3-2-4-17(24)15-30-27(33)14-20-13-23-22-12-19(8-11-25(22)38-28(23)26(16-32)37-20)31-39(34,35)21-9-6-18(29)7-10-21/h2-12,20,23,26,28,31-32H,13-16H2,1H3,(H,30,33)/t20-,23-,26+,28+/m1/s1		chebi:35358		lincs	LSM-13408;	;formula	C28H29FN2O7S
chebi:92498				6-(3-pyridinyl)-N-(3-pyridinylmethyl)-4-quinazolinamine		C19H15N5	C1=CC(=CN=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CN=CC=C4	RVBIWCYTYOICMI-UHFFFAOYSA-N	313.357	InChI=1S/C19H15N5/c1-3-14(10-20-7-1)11-22-19-17-9-15(16-4-2-8-21-12-16)5-6-18(17)23-13-24-19/h1-10,12-13H,11H2,(H,22,23,24)				lincs	LSM-2623;	;formula	C19H15N5
chebi:4077				(4R,5S,6R)-2,4,5,6-tetrahydroxycyclohex-2-en-1-one		C6H8O5	YHPMNQOQULEBNK-CJPQEGFPSA-N	D-2,3-Diketo 4-deoxy-epi-inositol	160.12472	D-2,3-diketo-4-deoxy-epi-inositol	DKDI	(4R,5S,6R)-2,4,5,6-tetrahydroxycyclohex-2-en-1-one	O[C@@H]1C=C(O)C(=O)[C@H](O)[C@H]1O	InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4,6-9,11H/t2-,4+,6-/m1/s1		chebi:33823	chebi:48953	chebi:51689		beilstein	4987708;	;kegg	C06891;	;reaxys	4987708;	;formula	C6H8O5
chebi:39488				JMV 390-1		MWZOULASPWUGJJ-PHXBYCTMSA-N	N-(3-((Hydroxyamino)carbonyl)-2-benzyl-1-oxoprolyl)-L-isoleucine-L-leucine	InChI=1S/C23H35N3O6/c1-5-15(4)20(22(29)24-18(23(30)31)11-14(2)3)25-21(28)17(13-19(27)26-32)12-16-9-7-6-8-10-16/h6-10,14-15,17-18,20,32H,5,11-13H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)/t15-,17-,18+,20-/m1/s1	CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)=O	N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOLEUCYL-L-LEUCINE	C23H35N3O6	449.54062	N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-isoleucyl-L-leucine		chebi:46761		cas	148473-36-3;	;pdbechem	002;	;formula	C23H35N3O6
chebi:124762				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		YADZZZBEYSXVSQ-YYULODDRSA-N	533.584	C28H34F3N3O4	InChI=1S/C28H34F3N3O4/c1-17-13-34(18(2)16-35)27(37)23-12-22(32-26(36)20-6-7-20)10-11-24(23)38-25(17)15-33(3)14-19-4-8-21(9-5-19)28(29,30)31/h4-5,8-12,17-18,20,25,35H,6-7,13-16H2,1-3H3,(H,32,36)/t17-,18+,25+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO				lincs	LSM-36204;	;formula	C28H34F3N3O4
chebi:108583				(4R)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid methyl ester		InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3/t13-/m1/s1	C16H15F3N2O4	CC1=C([C@H](C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)OC	356.297	ZFLWDHHVRRZMEI-CYBMUJFWSA-N				lincs	LSM-19958;	;formula	C16H15F3N2O4
chebi:129761				LSM-41312		KKWAEGUSNQIREC-DIMUUIPOSA-N	C25H35N3O6	C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20-,21+,22-/m0/s1	473.563		chebi:24995		lincs	LSM-41312;	;formula	C25H35N3O6
chebi:40922				N-ethoxycarbonyl-D-phenylalanylprolyl-2-(4-aminobutyl)hydrazine		C21H33N5O4	[H]N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C([H])([H])C1([H])[H]	AEHSFPPTWRQOFS-MSOLQXFVSA-N	InChI=1S/C21H33N5O4/c1-2-30-21(29)24-17(15-16-9-4-3-5-10-16)20(28)26-14-8-11-18(26)19(27)25-23-13-7-6-12-22/h3-5,9-10,17-18,23H,2,6-8,11-15,22H2,1H3,(H,24,29)(H,25,27)/t17-,18+/m1/s1	ethyl {(1R)-2-[(2S)-2-{[2-(4-aminobutyl)hydrazino]carbonyl}pyrrolidin-1-yl]-1-benzyl-2-oxoethyl}carbamate (non-preferred name)	419.51802		chebi:23003	chebi:46783		pdbechem	AZL;	;formula	C21H33N5O4
chebi:103442				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		602.806	InChI=1S/C33H54N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24+,25-,30+/m1/s1	PLFJTCJSGHSPAZ-ZXPXOXBPSA-N	C33H54N4O6	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14786;	;formula	C33H54N4O6
chebi:39480				buta-1,2-diene		1,2-Butadien	QNRMTGGDHLBXQZ-UHFFFAOYSA-N	C4H6	buta-1,2-diene	CH2=C=CH-CH3	CC=C=C	Buta-1,2-dien	54.09044	1-methylallene	InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3	methylallene	1,2-butadiene		chebi:37602	chebi:39479		beilstein	1730808;	;cas	590-19-2;	;gmelin	1144;	;formula	C4H6
chebi:129559				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC	InChI=1S/C33H47N5O9S2/c1-23-18-38(24(2)21-39)33(40)29-17-26(35-48(41,42)32-20-36(4)22-34-32)10-15-30(29)47-25(3)9-7-8-16-46-31(23)19-37(5)49(43,44)28-13-11-27(45-6)12-14-28/h10-15,17,20,22-25,31,35,39H,7-9,16,18-19,21H2,1-6H3/t23-,24+,25-,31-/m0/s1	C33H47N5O9S2	SFUGSXPFEQWGAS-PBANKSGMSA-N	721.888		chebi:24995		lincs	LSM-41110;	;formula	C33H47N5O9S2
chebi:80389				formononetin 7-O-glucoside-6''-O-malonate		InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)/t18-,22-,23+,24-,25-/m1/s1	C25H24O12	COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1=O	3-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside	516.45090	RDTAGQKYPGLCBK-GOZZSVHWSA-N	7-hydroxy-4'-methoxyisoflavone 7-O-beta-(6'-O-malonylglucoside)		chebi:38756	chebi:38083	chebi:74630		kegg	C16222;	;hmdb	HMDB29493;	;formula	C25H24O12;	;lipid_maps_instance	LMPK12050020;	;pmid	12232319;	;knapsack	C00010083;	;reaxys	7156324
chebi:130666				(2R)-4-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol		C[C@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CC4CCOCC4)O	InChI=1S/C25H36N2O3/c1-19(29)4-5-20-6-8-22(9-7-20)25-23-17-26(16-21-10-14-30-15-11-21)12-2-3-13-27(23)24(25)18-28/h6-9,19,21,23-25,28-29H,2-3,10-18H2,1H3/t19-,23+,24-,25+/m1/s1	412.566	C25H36N2O3	BFTPGHPTOTYTCQ-MNVNNWCQSA-N				lincs	LSM-42215;	;formula	C25H36N2O3
chebi:111339				1-[2-(2-methoxyanilino)-2-oxoethyl]-2-benzofuro[3,2-b]pyrrolecarboxylic acid methyl ester		COC1=CC=CC=C1NC(=O)CN2C(=CC3=C2C4=CC=CC=C4O3)C(=O)OC	C21H18N2O5	378.379	InChI=1S/C21H18N2O5/c1-26-17-10-6-4-8-14(17)22-19(24)12-23-15(21(25)27-2)11-18-20(23)13-7-3-5-9-16(13)28-18/h3-11H,12H2,1-2H3,(H,22,24)	CHMRNDLQEDOFJO-UHFFFAOYSA-N				lincs	LSM-22795;	;formula	C21H18N2O5
chebi:122184				N-[4-[[2-furanyl(oxo)methyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide		350.326	C19H14N2O5	MBPWVWICSKSXNP-UHFFFAOYSA-N	InChI=1S/C19H14N2O5/c22-18(12-3-8-15-17(10-12)26-11-25-15)20-13-4-6-14(7-5-13)21-19(23)16-2-1-9-24-16/h1-10H,11H2,(H,20,22)(H,21,23)	C1OC2=C(O1)C=C(C=C2)C(=O)NC3=CC=C(C=C3)NC(=O)C4=CC=CO4				lincs	LSM-33627;	;formula	C19H14N2O5
chebi:108258				N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-methyl-3-phenyl-4-isoxazolecarboxamide		CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NN=CC3=CC4=C(C=C3Cl)OCO4	C19H14ClN3O4	KBVHDJIFLWXTDG-UHFFFAOYSA-N	InChI=1S/C19H14ClN3O4/c1-11-17(18(23-27-11)12-5-3-2-4-6-12)19(24)22-21-9-13-7-15-16(8-14(13)20)26-10-25-15/h2-9H,10H2,1H3,(H,22,24)	383.786				lincs	LSM-19635;	;formula	C19H14ClN3O4
chebi:94301				4,7-dichloro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-indol-2-one		C17H13Cl2NO4	COC1=CC=C(C=C1)C(=O)CC2(C3=C(C=CC(=C3NC2=O)Cl)Cl)O	InChI=1S/C17H13Cl2NO4/c1-24-10-4-2-9(3-5-10)13(21)8-17(23)14-11(18)6-7-12(19)15(14)20-16(17)22/h2-7,23H,8H2,1H3,(H,20,22)	HLXSCTYHLQHQDJ-UHFFFAOYSA-N	366.196		chebi:76224		lincs	LSM-4933;	;formula	C17H13Cl2NO4
chebi:125725				1-[(2S,3R)-1-ethylsulfonyl-2-(hydroxymethyl)-3-[4-(4-methylphenyl)phenyl]-1,6-diazaspiro[3.3]heptan-6-yl]-1-propanone		InChI=1S/C24H30N2O4S/c1-4-22(28)25-15-24(16-25)23(21(14-27)26(24)31(29,30)5-2)20-12-10-19(11-13-20)18-8-6-17(3)7-9-18/h6-13,21,23,27H,4-5,14-16H2,1-3H3/t21-,23-/m1/s1	C24H30N2O4S	CCC(=O)N1CC2(C1)[C@@H]([C@H](N2S(=O)(=O)CC)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C	SVOCWFRBGOZTRL-FYYLOGMGSA-N	442.573				lincs	LSM-37294;	;formula	C24H30N2O4S
chebi:118268				N-[2-[(2R,5R,6S)-5-[[(3-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyridin-4-ylacetamide		CAUJNQQMPJLGLW-VAMGGRTRSA-N	InChI=1S/C22H27FN4O4/c23-16-2-1-3-17(13-16)26-22(30)27-19-5-4-18(31-20(19)14-28)8-11-25-21(29)12-15-6-9-24-10-7-15/h1-3,6-7,9-10,13,18-20,28H,4-5,8,11-12,14H2,(H,25,29)(H2,26,27,30)/t18-,19-,20-/m1/s1	430.473	C22H27FN4O4	C1C[C@H]([C@H](O[C@H]1CCNC(=O)CC2=CC=NC=C2)CO)NC(=O)NC3=CC(=CC=C3)F				lincs	LSM-29717;	;formula	C22H27FN4O4
chebi:125377				9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one		336.442	CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C)O)C)O)F	C20H29FO3	InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3	YLRFCQOZQXIBAB-UHFFFAOYSA-N				lincs	LSM-36859;	;formula	C20H29FO3
chebi:90941				sibiromycin		RAGFPHFDFVNLCG-INYQBOQCSA-N	C24H33N3O7	475.536	InChI=1S/C24H33N3O7/c1-6-7-13-8-15-21(30)26-17-14(22(31)27(15)10-13)9-16(11(2)18(17)28)34-23-20(29)24(4,32)19(25-5)12(3)33-23/h6-7,9-10,12,15,19-21,23,25-26,28-30,32H,8H2,1-5H3/b7-6+/t12-,15-,19-,20-,21+,23-,24+/m0/s1	OC1=C2N[C@@H]([C@]3(N(C=C(/C=C/C)C3)C(=O)C2=CC(=C1C)O[C@H]4[C@@H]([C@]([C@H]([C@@H](O4)C)NC)(C)O)O)[H])O	(11R,11aS)-9,11-dihydroxy-8-methyl-5-oxo-2-[(1E)-prop-1-en-1-yl]-5,10,11,11a-tetrahydro-1H-pyrrolo[2,1-][1,4]benzodiazepin-7-yl 4,6-dideoxy-3-C-methyl-4-(methylamino)-alpha-L-mannopyranoside	Sybiromycin		chebi:73080		pmid	20544978	581439	6987949	582800	21111423	25564379	21612226	358909	6376603	25111266	1119795	18983	25960001;	;formula	C24H33N3O7;	;cas	12684-33-2;	;metacyc	CPD-18442;	;knapsack	C00018852;	;reaxys	14751112
chebi:84641				(Sp)-8-Br-cGMPS		Sp-8-Br-cGMPS	8-bromo-Sp-cGMPS	Nc1nc2n([C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1	C10H11BrN5O6PS	2-amino-8-bromo-9-[(2S,4aR,6R,7R,7aS)-7-hydroxy-2-oxo-2-sulfanyltetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one	KRYIOQOBMVFLBO-JXGIQVKMSA-N	InChI=1S/C10H11BrN5O6PS/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(21-8)1-20-23(19,24)22-5/h2,4-5,8,17H,1H2,(H,19,24)(H3,12,14,15,18)/t2-,4-,5-,8-,23+/m1/s1	(Sp)-8-bromoguanosine-3',5'-cyclic monophosphorothioate	440.16700				pmid	9589370;	;formula	C10H11BrN5O6PS
chebi:126206				[(1S)-1'-ethylsulfonyl-7-methoxy-9-methyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C20H29N3O4S	NFZYNUJZKBEEKB-MRXNPFEDSA-N	407.529	CCS(=O)(=O)N1CCC2(CC1)CN[C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO	InChI=1S/C20H29N3O4S/c1-4-28(25,26)23-9-7-20(8-10-23)13-21-16(12-24)19-18(20)15-6-5-14(27-3)11-17(15)22(19)2/h5-6,11,16,21,24H,4,7-10,12-13H2,1-3H3/t16-/m1/s1				lincs	LSM-37773;	;formula	C20H29N3O4S
chebi:18106		chebi:23565	chebi:14101	chebi:4337		deacetylipecoside		Deacetylipecoside	C25H33NO11	methyl (2S,3R,4S)-3-ethenyl-4-{[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate	[H][C@]1(C[C@@]2([H])[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)NCCc2cc(O)c(O)cc12	523.52966	InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1	MTAVTRZTGFLKSC-MDXCLUIBSA-N		chebi:22798	chebi:25248		kegg	C07307;	;formula	C25H33NO11
chebi:84461				1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoserine(1-)		InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,39-40H,3-10,12,14-16,18,20,22,24-26,28,30-38,44H2,1-2H3,(H,47,48)(H,49,50)/p-1/b13-11-,19-17-,23-21-,29-27-/t39-,40+/m1/s1	1-heptadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	C43H75NO10P	OKKIXHFYXNFPCT-XPFGEJOWSA-M	1-heptadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphoserine(1-)	797.03060	1-heptadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphoserine(1-)	(2S,8R,14Z,17Z,20Z,23Z)-2-azaniumyl-8-[(heptadecanoyloxy)methyl]-5-oxido-5,10-dioxo-4,6,9-trioxa-5lambda(5)-phosphanonacosa-14,17,20,23-tetraen-1-oate		chebi:57262		pmid	25580854;	;formula	C43H75NO10P
chebi:83766				olaparib		AZD2281	InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)	C24H23FN4O3	Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1	AZD-2281	4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one	FDLYAMZZIXQODN-UHFFFAOYSA-N	olaparib	Lynparza	434.46280	KU59436				wikipedia	Olaparib;	;pdbechem	09L;	;kegg	D09730;	;formula	C24H23FN4O3;	;cas	763113-22-0;	;pmid	24827126	25218906	25483710	25531448	24534203	24631446	25139258	25573533	25025963	25566684	22454224	25275045	25072752	24700236	24038812	18800822	24826054	24817481	24577941	24356813	25404465	24694947;	;lincs	LSM-1145;	;reaxys	12051534
chebi:29101		chebi:26717	chebi:49766	chebi:9175		sodium(1+)		FKNQFGJONOIPTF-UHFFFAOYSA-N	sodium cation	Na	22.98977	InChI=1S/Na/q+1	Na+	SODIUM ION	[Na+]	Na(+)	sodium(1+) ion	sodium(1+)	sodium(I) cation				cas	17341-25-2;	;pdbechem	NA;	;kegg	C01330;	;gmelin	15196;	;formula	Na
chebi:67153				(+)-larreatricin		(2R,3R,4S,5R)-2,5-bis(4-hydroxyphenyl)-3,4-dimethyltetrahydrofuran	InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17-,18-/m1/s1	(+)-larreatricin	(2R,3R,4S,5R)-2,5-di(4-hydroxyphenyl)-3,4-dimethyltetrahydrofuran	4,4'-[(2R,3R,4S,5R)-3,4-dimethyltetrahydrofuran-2,5-diyl]diphenol	C[C@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)cc1	PIBJADPEZQHMQS-FVEFGIFQSA-N	C18H20O3	284.34960				pmid	12960376;	;reaxys	9411082;	;formula	C18H20O3;	;metacyc	CPD-14400
chebi:132843				(E)-2-undecenal		trans-undec-2-enal	C11H20O	trans-2-undecenal	(2E)-undec-2-enal	(E)-undec-2-enal	InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3/b10-9+	168.276	2-undecenal	(2E)-2-undecenal	C(CCCCCCC)/C=C/C=O	PANBRUWVURLWGY-MDZDMXLPSA-N		chebi:133173		hmdb	HMDB40247;	;formula	C11H20O;	;lipid_maps_instance	LMFA06000065;	;cas	53448-07-0;	;pmid	25340465	24601090	22224661	12848511	20164502;	;reaxys	1906352
chebi:103644				LSM-14988		C1CC(C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CC(=CC=C5)F)[C@@H]2N3CC6=COC=N6)CO	InChI=1S/C26H27FN4O4/c27-16-4-1-3-15(9-16)19-7-8-21-24-23(25(33)29-17-5-2-6-17)20(12-32)22(11-31(21)26(19)34)30(24)10-18-13-35-14-28-18/h1,3-4,7-9,13-14,17,20,22-24,32H,2,5-6,10-12H2,(H,29,33)/t20-,22-,23+,24+/m1/s1	UTTHWALNPQWSTE-AZOUXBGGSA-N	C26H27FN4O4	478.516				lincs	LSM-14988;	;formula	C26H27FN4O4
chebi:66488				6,7-Di-O-nicotinoylscutebarbatine G, (rel)		JSOPCSZTJHEWCM-LPOFKSSBSA-N	InChI=1S/C38H39N3O9/c1-23-9-5-13-27-35(23,2)30(48-33(44)25-11-7-15-40-20-25)31(49-34(45)26-12-8-16-41-21-26)37(4)36(27,3)28(17-38(50-37)18-29(42)46-22-38)47-32(43)24-10-6-14-39-19-24/h6-12,14-16,19-21,27-28,30-31H,5,13,17-18,22H2,1-4H3/t27-,28-,30-,31-,35-,36-,37-,38-/m0/s1	681.73100	[H][C@]12CCC=C(C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1cccnc1)[C@]1(C)O[C@@]3(COC(=O)C3)C[C@H](OC(=O)c3cccnc3)[C@]21C	C38H39N3O9				pmid	17666848;	;formula	C38H39N3O9
chebi:63732				1,1-diol		gem-diols	geminal diol	1,1-diols	geminal diols	gem-diol		chebi:30879		
chebi:67768				(R)-3-Acetyl-7-hydroxy-5-methoxy-3,4-dimethylisobenzofuran-1(3H)-one		MSFOCQWGXBBMOV-ZDUSSCGKSA-N	C13H14O5	COc1cc(O)c2C(=O)O[C@@](C)(C(C)=O)c2c1C	InChI=1S/C13H14O5/c1-6-9(17-4)5-8(15)10-11(6)13(3,7(2)14)18-12(10)16/h5,15H,1-4H3/t13-/m0/s1	250.24730				pmid	21265556;	;formula	C13H14O5
chebi:22049				S-glycosyl-L-cysteine				chebi:35270		formula	
chebi:36661				tetrahydroxocadmiate(2-)		[Cd(OH)4](2-)	O[Cd--](O)(O)O	tetrahydroxidocadmiate(2-)	Cd(OH)4(2-)	PLIFGSXXRIUNGJ-UHFFFAOYSA-J	InChI=1S/Cd.4H2O/h;4*1H2/q+2;;;;/p-4	180.44036	CdH4O4				gmelin	323665;	;formula	CdH4O4;	;molbase	142
chebi:76020				poly[d(TTC)]		H2O.(C29H38N7O20P3)n.		chebi:75980		pmid	7509814;	;formula	H2O.(C29H38N7O20P3)n.
chebi:130463				1,3-benzodioxol-5-yl-[(8S,9S,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		C[C@H](C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O	UELXIDKHDZHDNE-PSRHSGHMSA-N	C27H30N2O5	462.539	InChI=1S/C27H30N2O5/c1-18(31)4-5-19-6-8-20(9-7-19)26-22-15-28(12-2-3-13-29(22)23(26)16-30)27(32)21-10-11-24-25(14-21)34-17-33-24/h6-11,14,18,22-23,26,30-31H,2-3,12-13,15-17H2,1H3/t18-,22-,23+,26+/m1/s1				lincs	LSM-42012;	;formula	C27H30N2O5
chebi:2091				5-Methyl-2-furaldehyde		InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3	C6H6O2	FEMA 2702	2-Methyl-5-formylfuran	alpha-Methylfurfural	5-Methylfuran-2-al	OUDFNZMQXZILJD-UHFFFAOYSA-N	110.111	5-methylfuran-2-carbaldehyde	Cc1ccc(C=O)o1	5-Methyl-2-furfural	5-Methyl-2-furancarbaldehyde	5-Methyl furfural	5-Methyl-Furfural	5-Methyl-2-Furancarboxaldehyde	5-Methyl-2-furanaldehyde	Methyl-5-furfural	5-Methyl-2-Furaldehyde	5-Methylfurfuraldehyde	5-Methyl-2-furancarboxyaldehyde	5-Methyl-2-furaldehyde	5-Methylfurfural	5-Methylfuran-2-carbaldehyde	5-Methyl-2-furfuraldehyde	2-Formyl-5-methylfuran		chebi:33855		cas	620-02-0;	;kegg	C11115;	;hmdb	HMDB33002;	;pmid	17314143;	;formula	C6H6O2
chebi:119671				LSM-31117		CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)CCN3CCCCC3)C)[C@@H](C)CO	InChI=1S/C26H40N4O4/c1-5-9-21-14-22-25(27-15-21)34-23(19(2)16-30(26(22)33)20(3)18-31)17-28(4)24(32)10-13-29-11-7-6-8-12-29/h5,9,14-15,19-20,23,31H,6-8,10-13,16-18H2,1-4H3/t19-,20-,23+/m0/s1	C26H40N4O4	AUGWLIQQHVFMMW-SXWKCWPCSA-N	472.621				lincs	LSM-31117;	;formula	C26H40N4O4
chebi:88358				5-bromouridine 5'-triphosphate		5-bromo-UTP	InChI=1S/C9H14BrN2O15P3/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(25-8)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,4-6,8,13-14H,2H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1	IWFHOSULCAJGRM-UAKXSSHOSA-N	5-Br-UTP	C9H14BrN2O15P3	[C@@H]1(N2C(NC(=O)C(=C2)Br)=O)O[C@H](COP(OP(OP(O)(=O)O)(=O)O)(=O)O)[C@H]([C@H]1O)O	563.037	5-bromouridine 5'-(tetrahydrogen triphosphate)	5-Bromouridine triphosphate		chebi:37044		cas	3398-50-3;	;pdbechem	BUP;	;reaxys	873556;	;formula	C9H14BrN2O15P3
chebi:84625				(Rp)-7-bromo-7-deaza-cAMPS		ANYHLORLGDQOPM-ZTRBFTODSA-N	Nc1ncnc2n(cc(Br)c12)[C@@H]1O[C@@H]2CO[P@](S)(=O)O[C@H]2[C@H]1O	InChI=1S/C11H12BrN4O5PS/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-7(17)8-5(20-11)2-19-22(18,23)21-8/h1,3,5,7-8,11,17H,2H2,(H,18,23)(H2,13,14,15)/t5-,7-,8-,11-,22-/m1/s1	423.18000	C11H12BrN4O5PS	(Rp)-7-bromo-7-deazaadenosine-3',5'-cyclic monophosphorothioate	Rp-7-Br-7-CH-cAMPS	(2R,4aR,6R,7R,7aS)-6-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-7-hydroxy-2-sulfanyltetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one	7-bromo-7-deaza-Rp-cAMPS				formula	C11H12BrN4O5PS
chebi:89496				PC(24:0/P-18:1(9Z))		Phosphatidylcholine(24:0/18:1)	C(C(COC(CCCCCCCCCCCCCCCCCCCCCCC)=O)O/C=C\\CCCCCC/C=C\\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(42:1)	QALXUXWZWOUOFB-WIQZAVPASA-N	C50H98NO7P	Lecithin	GPCho(24:0/18:1n9)	Phosphatidylcholine(24:0/18:1n9)	PC(24:0/18:1n9)	GPCho(24:0/18:1)	GPCho(24:0/18:1w9)	GPCho(42:1)	PC aa C42:1	PC(42:1)	Phosphatidylcholine(24:0/18:1w9)	PC(24:0/18:1w9)	trimethyl[2-({2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-3-(tetracosanoyloxy)propyl phosphonato}oxy)ethyl]azanium	PC(24:0/18:1)	InChI=1S/C50H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)56-47-49(48-58-59(53,54)57-46-44-51(3,4)5)55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h21,23,42,45,49H,6-20,22,24-41,43-44,46-48H2,1-5H3/b23-21-,45-42-	1-Lignoceroyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphocholine	856.291		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08787;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H98NO7P
chebi:116764				N-[2-[4-(4-fluorophenyl)-1-piperazinyl]-2-(3-pyridinyl)ethyl]cyclohexanecarboxamide		410.528	C1CCC(CC1)C(=O)NCC(C2=CN=CC=C2)N3CCN(CC3)C4=CC=C(C=C4)F	InChI=1S/C24H31FN4O/c25-21-8-10-22(11-9-21)28-13-15-29(16-14-28)23(20-7-4-12-26-17-20)18-27-24(30)19-5-2-1-3-6-19/h4,7-12,17,19,23H,1-3,5-6,13-16,18H2,(H,27,30)	XTFONEFLPIUPRW-UHFFFAOYSA-N	C24H31FN4O				lincs	LSM-28216;	;formula	C24H31FN4O
chebi:19297				2,3,5-trichloromaleylacetic acid		InChI=1S/C6H3Cl3O5/c7-1(2(8)5(11)12)4(10)3(9)6(13)14/h3H,(H,11,12)(H,13,14)/b2-1-	(2Z)-2,3,5-trichloro-4-oxohex-2-enedioic acid	261.44312	OC(=O)C(Cl)C(=O)C(\\Cl)=C(\\Cl)C(O)=O	ADCWUQBAGPEBME-UPHRSURJSA-N	C6H3Cl3O5		chebi:36145		um-bbd_compid	c0738;	;kegg	C18243;	;formula	C6H3Cl3O5
chebi:110454				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(3-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C25H29N3O5	451.516	MRXIFVFTBXIAKP-PMTIONAUSA-N	InChI=1S/C25H29N3O5/c29-14-22-25-20(10-18(32-22)11-23(30)27-13-16-2-1-7-26-12-16)19-9-17(5-6-21(19)33-25)28-24(31)8-15-3-4-15/h1-2,5-7,9,12,15,18,20,22,25,29H,3-4,8,10-11,13-14H2,(H,27,30)(H,28,31)/t18-,20+,22+,25-/m0/s1	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CN=CC=C5				lincs	LSM-21901;	;formula	C25H29N3O5
chebi:122757				N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide		497.584	InChI=1S/C27H35N3O6/c1-17-14-30(19(3)31)18(2)16-36-24-11-10-21(13-23(24)27(33)29(4)15-25(17)35-6)28-26(32)20-8-7-9-22(12-20)34-5/h7-13,17-18,25H,14-16H2,1-6H3,(H,28,32)/t17-,18-,25+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C	C27H35N3O6	LCEYSZSEEBOWFL-DPOKWSEZSA-N		chebi:24995		lincs	LSM-34200;	;formula	C27H35N3O6
chebi:104996				4-[[[1-(1H-imidazol-5-ylsulfonyl)-3-piperidinyl]-oxomethyl]amino]benzoic acid ethyl ester		CCOC(=O)C1=CC=C(C=C1)NC(=O)C2CCCN(C2)S(=O)(=O)C3=CN=CN3	InChI=1S/C18H22N4O5S/c1-2-27-18(24)13-5-7-15(8-6-13)21-17(23)14-4-3-9-22(11-14)28(25,26)16-10-19-12-20-16/h5-8,10,12,14H,2-4,9,11H2,1H3,(H,19,20)(H,21,23)	C18H22N4O5S	406.458	OILMKIYBXZGMQM-UHFFFAOYSA-N		chebi:48470		lincs	LSM-16359;	;formula	C18H22N4O5S
chebi:107507				7-methoxy-N-(3-pyridinylmethyl)-2-furo[2,3-b]quinolinecarboxamide		InChI=1S/C19H15N3O3/c1-24-15-5-4-13-7-14-8-17(25-19(14)22-16(13)9-15)18(23)21-11-12-3-2-6-20-10-12/h2-10H,11H2,1H3,(H,21,23)	COC1=CC2=NC3=C(C=C2C=C1)C=C(O3)C(=O)NCC4=CN=CC=C4	OKUOVCIWUHICLI-UHFFFAOYSA-N	C19H15N3O3	333.341				lincs	LSM-18862;	;formula	C19H15N3O3
chebi:28518		chebi:46595	chebi:22415	chebi:10272		alpha-D-xylose		O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O	SRBFZHDQGSBBOR-LECHCGJUSA-N	alpha-D-xylopyranose	InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1	150.12990	alpha-D-Xylose	C5H10O5		chebi:53455		cas	6763-34-4	25990-60-7;	;drugbank	DB03389;	;kegg	C01394	C02205;	;knapsack	C00007290;	;formula	C5H10O5
chebi:34006				(E)-1-Methoxy-4-[2-(4-nitrophenyl)ethenyl]benzene		(E)-1-Methoxy-4-[2-(4-nitrophenyl)ethenyl]benzene	255.269	C15H13NO3	PDFBJCRLHMEJQP-NSCUHMNNSA-N	(E)-Methoxy-4'-nitrostilbene	COc1ccc(cc1)\\C=C\\c1ccc(cc1)[N+]([O-])=O	InChI=1S/C15H13NO3/c1-19-15-10-6-13(7-11-15)3-2-12-4-8-14(9-5-12)16(17)18/h2-11H,1H3/b3-2+				cas	4648-33-3;	;kegg	C14622;	;formula	C15H13NO3
chebi:120316				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3-oxanyl]cyclobutanecarboxamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3CCC3	InChI=1S/C21H30N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,14,16-19,24H,5,8-13H2,1H3,(H,22,25)(H,23,26)/t14-,17-,18-,19-/m1/s1	PHXITHQOKRDDQC-UTRMSSBJSA-N	C21H30N2O4	374.475				lincs	LSM-31759;	;formula	C21H30N2O4
chebi:100047				4-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-pyrimidinylmethylamino)ethyl]-3-oxanyl]benzamide		C1C[C@H]([C@@H](O[C@H]1CC(=O)NCC2=NC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F	InChI=1S/C20H23FN4O4/c21-14-3-1-13(2-4-14)20(28)25-17-6-5-16(29-18(17)11-26)9-19(27)23-10-15-7-8-22-12-24-15/h1-4,7-8,12,16-18,26H,5-6,9-11H2,(H,23,27)(H,25,28)/t16-,17-,18+/m1/s1	C20H23FN4O4	KXCVLZMSFBFHGZ-KURKYZTESA-N	402.420				lincs	LSM-11426;	;formula	C20H23FN4O4
chebi:102112				2-[(2R,4aS,12aR)-5-methyl-8-[[(3-methylanilino)-oxomethyl]amino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-chlorophenyl)methyl]acetamide		C31H33ClN4O5	CC1=CC(=CC=C1)NC(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@H](CC[C@@H](O4)CC(=O)NCC5=CC=CC=C5Cl)N(C3=O)C	SECMWWJMRQEFAV-KHGZIGHDSA-N	577.072	InChI=1S/C31H33ClN4O5/c1-19-6-5-8-21(14-19)34-31(39)35-22-10-13-27-24(15-22)30(38)36(2)26-12-11-23(41-28(26)18-40-27)16-29(37)33-17-20-7-3-4-9-25(20)32/h3-10,13-15,23,26,28H,11-12,16-18H2,1-2H3,(H,33,37)(H2,34,35,39)/t23-,26+,28+/m1/s1				lincs	LSM-13472;	;formula	C31H33ClN4O5
chebi:111973				1-[(4R,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	C25H41N5O5	AWYPCRXSVTZAPT-NJNPRVFISA-N	InChI=1S/C25H41N5O5/c1-16(2)26-25(33)27-19-9-10-21-20(11-19)24(32)29(7)13-22(34-8)17(3)12-30(18(4)15-35-21)23(31)14-28(5)6/h9-11,16-18,22H,12-15H2,1-8H3,(H2,26,27,33)/t17-,18+,22+/m0/s1	491.625		chebi:24995		lincs	LSM-23386;	;formula	C25H41N5O5
chebi:131116				LSM-42664		C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC	KKWAEGUSNQIREC-QKINTPNGSA-N	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20-,21-,22-/m1/s1	473.563		chebi:24995		lincs	LSM-42664;	;formula	C25H35N3O6
chebi:130885				N-[[(2S,3R,4R)-1-(cyclopropylmethyl)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-3-fluoro-N-methylbenzamide		382.472	QGIFPCGEAOQIGK-BHIFYINESA-N	InChI=1S/C23H27FN2O2/c1-25(23(28)18-8-5-9-19(24)12-18)14-20-22(17-6-3-2-4-7-17)21(15-27)26(20)13-16-10-11-16/h2-9,12,16,20-22,27H,10-11,13-15H2,1H3/t20-,21+,22-/m1/s1	C23H27FN2O2	CN(C[C@@H]1[C@H]([C@@H](N1CC2CC2)CO)C3=CC=CC=C3)C(=O)C4=CC(=CC=C4)F				lincs	LSM-42434;	;formula	C23H27FN2O2
chebi:72883				cardiolipin 66:3(2-)		CL 66:3	C75H138O17P2		chebi:62237		pmid	19656950;	;formula	C75H138O17P2
chebi:123918				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-thiophenesulfonamide		GHNPBIHGNBSEKQ-RRQZXNHTSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CS3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	C28H32F3N3O5S2	InChI=1S/C28H32F3N3O5S2/c1-18-14-34(19(2)17-35)27(36)23-13-22(32-41(37,38)26-5-4-12-40-26)10-11-24(23)39-25(18)16-33(3)15-20-6-8-21(9-7-20)28(29,30)31/h4-13,18-19,25,32,35H,14-17H2,1-3H3/t18-,19-,25+/m1/s1	611.699		chebi:35358		lincs	LSM-35360;	;formula	C28H32F3N3O5S2
chebi:73090				6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-hydroxy tautomer)		328.27800	Cc1nc2c([nH]c(O)nc2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O	QCYVUUAIJUUUPI-BBVRLYRLSA-N	Photolumazine C	InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20H,2-3H2,1H3,(H2,14,15,21,23)/t5-,6+,8-/m0/s1	6-methyl-7-oxo-8-(1-D-ribityl)lumazine	1-deoxy-1-(2-hydroxy-6-methyl-4,7-dioxo-1,7-dihydropteridin-8(4H)-yl)-D-ribitol	C12H16N4O7				cas	17879-89-9;	;formula	C12H16N4O7
chebi:75718		chebi:5305		genkwanin		C16H12O5	5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one	Apigenin 7-methyl ether	284.26350	JPMYFOBNRRGFNO-UHFFFAOYSA-N	5,4'-Dihydroxy-7-methoxyflavone	7-methylapigenin	COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)cc1	InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3		chebi:25401		wikipedia	Genkwanin;	;kegg	C10046;	;formula	C16H12O5;	;lipid_maps_instance	LMPK12111018;	;cas	437-64-9;	;pmid	22379361	23831487	24059652;	;knapsack	C00001043;	;reaxys	292549
chebi:93975				(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[2-(2-hydroxyethoxy)phenyl]-8'-[oxo-[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione		SEAZVQTXRQGRFP-OKZLZZNTSA-N	C43H40N6O6	C1CN(CCN1C2=NC=CC=N2)C(=O)[C@H]3[C@@H]4C(=O)O[C@H]([C@H](N4[C@H]([C@@]35C6=CC=CC=C6NC5=O)C7=CC=CC=C7OCCO)C8=CC=CC=C8)C9=CC=CC=C9	736.816	InChI=1S/C43H40N6O6/c50-26-27-54-33-19-10-7-16-30(33)38-43(31-17-8-9-18-32(31)46-41(43)53)34(39(51)47-22-24-48(25-23-47)42-44-20-11-21-45-42)36-40(52)55-37(29-14-5-2-6-15-29)35(49(36)38)28-12-3-1-4-13-28/h1-21,34-38,50H,22-27H2,(H,46,53)/t34-,35-,36-,37+,38+,43-/m1/s1				lincs	LSM-4560;	;formula	C43H40N6O6
chebi:58339				3'-phosphonato-5'-adenylyl sulfate(4-)		3'-phosphoadenylyl sulfate	3'-phosphonatoadenosine 5'-phosphosulfate tetraanion	PAPS	PAPS tetraanion	3'-O-phosphonato-5'-O-[(sulfonatooxy)phosphinato]adenosine	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](OP([O-])([O-])=O)[C@H]1O	503.23300	InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-4/t4-,6-,7-,10-/m1/s1	3'-phosphonatoadenosine 5'-phosphosulfate	PAPS(4-)	GACDQMDRPRGCTN-KQYNXXCUSA-J	3'-phosphonato-5'-adenylyl sulfate	3'-phosphonatoadenosine 5'-phosphosulfate(4-)	3'-phosphonato-5'-adenylyl sulfate tetraanion	C10H11N5O13P2S		chebi:58958		reaxys	8173805;	;formula	C10H11N5O13P2S
chebi:120729				[(5,7-dibromo-2-oxo-3-indolyl)amino]thiourea		C9H6Br2N4OS	InChI=1S/C9H6Br2N4OS/c10-3-1-4-6(5(11)2-3)13-8(16)7(4)14-15-9(12)17/h1-2H,(H3,12,15,17)(H,13,14,16)	C1=C(C=C(C2=NC(=O)C(=C21)NNC(=S)N)Br)Br	ZRMKNSRYBAOYPI-UHFFFAOYSA-N	378.044				lincs	LSM-32171;	;formula	C9H6Br2N4OS
chebi:30367				pyrazol-1-ide		LBLQPCAYBXWESC-UHFFFAOYSA-N	67.06940	InChI=1S/C3H3N2/c1-2-4-5-3-1/h1-3H/q-1	C3H3N2	pyrazol-1-ide	c1cn[n-]c1	pyrazolide anion	pz		chebi:38596		gmelin	323123;	;formula	C3H3N2
chebi:34838				metholone		drostanolone	Dromostanolone	IKXILDNPCZPPRV-RFMGOVQKSA-N	drostanolona	Medrosteron	InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,18+,19+,20+/m1/s1	Dihydro-2alpha-methyltestosterone	17beta-Hydroxy-2alpha-methyl-5alpha-androstan-3-one	[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C[C@@H](C)C(=O)C2	17beta-hydroxy-2alpha-methyl-5alpha-androstan-3-one	C20H32O2	304.46688	Medrotestron	Metholone	drostanolonum	2alpha-Methyldihydrotestosterone		chebi:47788		wikipedia	Dromostanolone;	;beilstein	3120305;	;kegg	C14605;	;formula	C20H32O2;	;drugbank	DB00858;	;cas	58-19-5;	;patent	US3118915
chebi:95736				N-[[(4R,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide		C27H33FN2O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	InChI=1S/C27H33FN2O5S/c1-18-15-30(19(2)17-31)36(33,34)26-13-10-22(20-6-4-5-7-20)14-24(26)35-25(18)16-29(3)27(32)21-8-11-23(28)12-9-21/h6,8-14,18-19,25,31H,4-5,7,15-17H2,1-3H3/t18-,19+,25+/m1/s1	516.627	KAJKYFHMOFZFFV-WYEJZRMESA-N				lincs	LSM-7115;	;formula	C27H33FN2O5S
chebi:103000				(2R,3S,4R)-2-cyano-N-cyclohexyl-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]-1-azetidinecarboxamide		C25H29N3O3	419.517	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@H]3C#N)C(=O)NC4CCCCC4)CO	InChI=1S/C25H29N3O3/c1-31-21-13-11-18(12-14-21)17-7-9-19(10-8-17)24-22(15-26)28(23(24)16-29)25(30)27-20-5-3-2-4-6-20/h7-14,20,22-24,29H,2-6,16H2,1H3,(H,27,30)/t22-,23-,24-/m0/s1	UEJLJRRJJUOYFY-HJOGWXRNSA-N				lincs	LSM-14346;	;formula	C25H29N3O3
chebi:2724				Angustifoline		C14H22N2O	InChI=1S/C14H22N2O/c1-2-4-12-11-7-10(8-15-12)13-5-3-6-14(17)16(13)9-11/h2,10-13,15H,1,3-9H2/t10?,11?,12-,13+/m0/s1	Angustifoline	C=CC[C@@H]1NC[C@H]2C[C@H]1CN1[C@@H]2CCCC1=O	234.338	VTIPIBIDDZPDAV-IFWUJCSASA-N		chebi:3992		cas	550-43-6;	;kegg	C10751;	;knapsack	C00002208;	;formula	C14H22N2O
chebi:123237				LSM-34679		InChI=1S/C15H14N6O2S2/c1-7-4-10(20-23-7)17-11(22)5-24-15-19-18-13-12-8(2)9(3)25-14(12)16-6-21(13)15/h4,6H,5H2,1-3H3,(H,17,20,22)	C15H14N6O2S2	374.443	UUTFLOOIJMDNEY-UHFFFAOYSA-N	CC1=CC(=NO1)NC(=O)CSC2=NN=C3N2C=NC4=C3C(=C(S4)C)C				lincs	LSM-34679;	;formula	C15H14N6O2S2
chebi:77696				2-hexadecyl-sn-glycero-3-phosphocholine		C24H52NO6P	RKKJZVVEVRCBJA-XMMPIXPASA-N	2-palmityl-sn-glycero-3-phosphocholine	(2R)-2-(hexadecyloxy)-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCCCCCCCCCCCO[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C	481.64650	2-O-palmityl-sn-glycero-3-phosphocholine	InChI=1S/C24H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-24(22-26)23-31-32(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3/t24-/m1/s1	2-O-hexadecyl-sn-glycero-3-phosphocholine		chebi:72805		formula	C24H52NO6P
chebi:33412				diatomic sulfur		S2				formula	S2
chebi:117280				N-[(1S,3R,4aR,9aS)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C29H27ClN2O7	InChI=1S/C29H27ClN2O7/c30-18-4-1-16(2-5-18)13-31-27(34)12-20-11-22-21-10-19(6-8-23(21)39-28(22)26(14-33)38-20)32-29(35)17-3-7-24-25(9-17)37-15-36-24/h1-10,20,22,26,28,33H,11-15H2,(H,31,34)(H,32,35)/t20-,22-,26+,28+/m1/s1	CZQHDZKSVGPVAK-OEZGUAFWSA-N	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=C(C=C6)Cl	550.988				lincs	LSM-28729;	;formula	C29H27ClN2O7
chebi:23733				dihydrocarvone		5-isopropenyl-2-methylcyclohexanone	2-methyl-5-(prop-1-en-2-yl)cyclohexanone	152.23344	2-methyl-5-isopropenylcyclohexanone	CC1CCC(CC1=O)C(C)=C	p-Menth-8(9)-en-2-one	8-p-Menthen-2-one	p-menth-8-en-2-one	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3	C10H16O	AZOCECCLWFDTAP-UHFFFAOYSA-N	Menth-8-en-2-one	dihydrocarvone	2-Methyl-5-(1-methylethenyl)cyclohexanone				beilstein	1238596;	;cas	7764-50-3;	;kegg	C18018;	;pmid	11380545;	;formula	C10H16O
chebi:101248				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide		C25H30N4O4	USGDOGGJJOICMT-QNWVGRARSA-N	C1CN(CCC1CC2=CC=CC=C2)C(=O)C[C@@H]3C=C[C@@H]([C@H](O3)CO)NC(=O)C4=NC=CN=C4	InChI=1S/C25H30N4O4/c30-17-23-21(28-25(32)22-16-26-10-11-27-22)7-6-20(33-23)15-24(31)29-12-8-19(9-13-29)14-18-4-2-1-3-5-18/h1-7,10-11,16,19-21,23,30H,8-9,12-15,17H2,(H,28,32)/t20-,21-,23+/m0/s1	450.531				lincs	LSM-12616;	;formula	C25H30N4O4
chebi:24148				galactonate		C6H11O7		chebi:33778		formula	C6H11O7
chebi:83810				(R)-paliperidone palmitate		(9R)-3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-9-yl hexadecanoate	664.89270	VOMKSBFLAZZBOW-UUWRZZSWSA-N	InChI=1S/C39H57FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)47-34-17-16-24-44-38(34)41-29(2)32(39(44)46)23-27-43-25-21-30(22-26-43)37-33-20-19-31(40)28-35(33)48-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3/t34-/m1/s1	CCCCCCCCCCCCCCCC(=O)O[C@@H]1CCCn2c1nc(C)c(CCN1CCC(CC1)c1noc3cc(F)ccc13)c2=O	(R)-paliperidone hexadecanoate	C39H57FN4O4		chebi:83808		formula	C39H57FN4O4
chebi:107704				N-[[1-(benzenesulfonyl)-4-piperidinyl]methyl]benzenesulfonamide		394.511	C18H22N2O4S2	InChI=1S/C18H22N2O4S2/c21-25(22,17-7-3-1-4-8-17)19-15-16-11-13-20(14-12-16)26(23,24)18-9-5-2-6-10-18/h1-10,16,19H,11-15H2	C1CN(CCC1CNS(=O)(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3	UTXPEQKGBCDERP-UHFFFAOYSA-N		chebi:35358		lincs	LSM-19083;	;formula	C18H22N2O4S2
chebi:28811		chebi:23717	chebi:4540		digalactosylceramide		C31H56NO13R	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	Gal-alpha1->4Gal-beta1->1'Cer	digalactosylceramides	digalactosylceramide	Digalactosylceramide	650.776	digalactocerebroside		chebi:63415		kegg	G00497	C06126;	;formula	C31H56NO13R
chebi:99742				(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxobutylamino)-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C25H40N4O5	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)NCCC)C	476.610	RUFIKNIWNRYTLQ-SPEDKVCISA-N	InChI=1S/C25H40N4O5/c1-7-9-23(30)27-19-10-11-21-20(13-19)24(31)28(5)15-22(33-6)17(3)14-29(18(4)16-34-21)25(32)26-12-8-2/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,26,32)(H,27,30)/t17-,18-,22-/m0/s1		chebi:24995		lincs	LSM-11121;	;formula	C25H40N4O5
chebi:118894				N-[(2R,3R,6S)-6-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-1,3-benzodioxole-5-carboxamide		C25H28N2O6	KTXYXNLRJUMWJA-MZKRTTBSSA-N	InChI=1S/C25H28N2O6/c28-13-23-20(27-25(30)17-5-8-21-22(11-17)32-14-31-21)7-6-19(33-23)12-24(29)26-18-9-15-3-1-2-4-16(15)10-18/h1-5,8,11,18-20,23,28H,6-7,9-10,12-14H2,(H,26,29)(H,27,30)/t19-,20+,23-/m0/s1	C1C[C@H]([C@@H](O[C@@H]1CC(=O)NC2CC3=CC=CC=C3C2)CO)NC(=O)C4=CC5=C(C=C4)OCO5	452.501				lincs	LSM-30343;	;formula	C25H28N2O6
chebi:100283				LSM-11658		C1[C@@H]2[C@H]([C@@H]([C@@H](N2S(=O)(=O)C3=CC=CC=C3F)C4=CC=C(C(=O)N41)C5=CC=NC=C5)C(=O)O)CO	485.487	OZRBNBICDFVIFO-NXXWWENFSA-N	InChI=1S/C23H20FN3O6S/c24-16-3-1-2-4-19(16)34(32,33)27-18-11-26-17(21(27)20(23(30)31)15(18)12-28)6-5-14(22(26)29)13-7-9-25-10-8-13/h1-10,15,18,20-21,28H,11-12H2,(H,30,31)/t15-,18-,20+,21+/m1/s1	C23H20FN3O6S				lincs	LSM-11658;	;formula	C23H20FN3O6S
chebi:74030				3'-N-debenzoyl-2'-deoxytaxol		13-O-beta-Phenylalanoylbaccatin III	CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)C2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)C[C@@H](N)c3ccccc3)C(C)=C1C2(C)C	InChI=1S/C40H47NO12/c1-21-27(51-30(45)17-26(41)24-13-9-7-10-14-24)19-40(48)35(52-36(47)25-15-11-8-12-16-25)33-38(6,28(44)18-29-39(33,20-49-29)53-23(3)43)34(46)32(50-22(2)42)31(21)37(40,4)5/h7-16,26-29,32-33,35,44,48H,17-20,41H2,1-6H3/t26-,27+,28+,29-,32-,33?,35+,38-,39+,40-/m1/s1	beta-Phenylalanoyl baccatin III	733.80070	YNAFMBLTFSPCAE-ZPROQBANSA-N	C40H47NO12	(2alpha,3xi,5beta,7beta,10beta,13alpha)-4,10-bis(acetyloxy)-13-{[(3R)-3-amino-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate		chebi:47622		kegg	C16523;	;metacyc	CPD-12845;	;formula	C40H47NO12;	;reaxys	19573662
chebi:17223		chebi:26204	chebi:14863	chebi:8320		polyprenyl glucosyl phosphate		polyprenyl glucosyl phosphates		chebi:26185		formula	
chebi:29490				5-Deoxy-5-aminoshikimic acid		C7H11NO4	173.167	InChI=1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4-6,9-10H,1,8H2,(H,11,12)/t4-,5-,6+/m1/s1	GSAKPGCLECHWSP-PBXRRBTRSA-N	5-Deoxy-5-aminoshikimic acid	N[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O				kegg	C12121;	;formula	C7H11NO4
chebi:51560				3-phenyl-2,1-benzoxazole-5-sulfonamide		3-phenyl-2,1-benzisoxazole-5-sulfonamide	3-phenyl-2,1-benzoxazole-5-sulfonamide	274.29618	NS(=O)(=O)c1ccc2noc(-c3ccccc3)c2c1	InChI=1S/C13H10N2O3S/c14-19(16,17)10-6-7-12-11(8-10)13(18-15-12)9-4-2-1-3-5-9/h1-8H,(H2,14,16,17)	C13H10N2O3S	PGKNWOSSPKNVCS-UHFFFAOYSA-N		chebi:35358		cas	33215-54-2;	;beilstein	1081824;	;formula	C13H10N2O3S
chebi:129514				(6S,7R,8S)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-2-one		JEIGSWUEAJXIOX-WOIUINJBSA-N	368.470	InChI=1S/C22H28N2O3/c1-4-20(26)23-12-18-22(19(14-25)24(18)21(27)13-23)17-10-8-16(9-11-17)7-5-6-15(2)3/h8-11,15,18-19,22,25H,4,6,12-14H2,1-3H3/t18-,19-,22-/m1/s1	CCC(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C	C22H28N2O3				lincs	LSM-41065;	;formula	C22H28N2O3
chebi:51863				azlocillin(1-)		[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N1CCNC1=O)c1ccccc1)C([O-])=O	2,2-dimethyl-6beta-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]penam-3alpha-carboxylate	(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/p-1/t11-,12-,13+,16-/m1/s1	JTWOMNBEOCYFNV-NFFDBFGFSA-M	C20H22N5O6S	460.48478		chebi:51356		beilstein	5683653;	;formula	C20H22N5O6S
chebi:67238				(S)-(+)-4-(5-carboxypentyl)methamphetamine		6-{4-[(2S)-2-(methylamino)propyl]phenyl}hexanoic acid	LRPWOTTUPMGYOO-ZDUSSCGKSA-N	(+)-4-(5-carboxypentyl)methamphetamine	(+)-METH-P6	C16H25NO2	263.37520	CN[C@@H](C)Cc1ccc(CCCCCC(O)=O)cc1	InChI=1S/C16H25NO2/c1-13(17-2)12-15-10-8-14(9-11-15)6-4-3-5-7-16(18)19/h8-11,13,17H,3-7,12H2,1-2H3,(H,18,19)/t13-/m0/s1		chebi:25384		pmid	19760665	12586207;	;formula	C16H25NO2
chebi:119359				LSM-30808		C29H37N3O5	KJOWQTUXPGZSAG-UMEGOILYSA-N	CCOC(=O)N(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C3=CC=CC=C3CO1)C4=CC=CC=C4N2C)[C@H](C)CO)C	507.622	InChI=1S/C29H37N3O5/c1-6-36-29(35)30(4)16-25-19(2)15-32(20(3)17-33)28(34)27-26(22-12-8-7-11-21(22)18-37-25)23-13-9-10-14-24(23)31(27)5/h7-14,19-20,25,33H,6,15-18H2,1-5H3/t19-,20-,25-/m1/s1		chebi:46867		lincs	LSM-30808;	;formula	C29H37N3O5
chebi:5390				Glu-Glu		L-alpha-glutamyl-L-glutamic acid	H-Glu-Glu-OH	InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1	H-L-Glu-L-Glu-OH	L-Glu-L-Glu	N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	276.24320	C10H16N2O7	KOSRFJWDECSPRO-WDSKDSINSA-N		chebi:46761		cas	3929-61-1;	;kegg	C01425;	;hmdb	HMDB28818;	;reaxys	1729673;	;formula	C10H16N2O7
chebi:7825				oxiconazole		InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+	(1Z)-N-[(2,4-dichlorobenzyl)oxy]-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethanimine	Ro 13-8996	Clc1ccc(CO\\N=C(/Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1	C18H13Cl4N3O	oxiconazole	QRJJEGAJXVEBNE-HKOYGPOVSA-N	oxiconazolum	2',4'-Dichloro-2-imidazol-1-ylacetophenone (Z)-[O-(2,4-dichlorobenzyl)oxime]	429.12700	oxiconazol		chebi:36816	chebi:23697		wikipedia	Oxiconazole;	;kegg	D08313	C08074;	;hmdb	HMDB14384;	;formula	C18H13Cl4N3O;	;drugbank	DB00239;	;cas	64211-45-6;	;patent	US4550175;	;reaxys	6004213;	;pmid	2029718	15797782	22569007	23482479	7037014	2793313
chebi:85364				ammonium bromide		[NH4+].[Br-]	BrH4N	97.94200	NH4Br	SWLVFNYSXGMGBS-UHFFFAOYSA-N	InChI=1S/BrH.H3N/h1H;1H3				cas	12124-97-9;	;wikipedia	Ammonium_bromide;	;reaxys	13202152;	;formula	BrH4N
chebi:123376				6-ethyl-2-[[[4-(4-morpholinylsulfonyl)phenyl]-oxomethyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide		478.588	C21H26N4O5S2	CCN1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4	XNOWJSPFPQOOGL-UHFFFAOYSA-N	InChI=1S/C21H26N4O5S2/c1-2-24-8-7-16-17(13-24)31-21(18(16)19(22)26)23-20(27)14-3-5-15(6-4-14)32(28,29)25-9-11-30-12-10-25/h3-6H,2,7-13H2,1H3,(H2,22,26)(H,23,27)		chebi:35358		lincs	LSM-34818;	;formula	C21H26N4O5S2
chebi:116831				2-(butylamino)-3-(3-chlorophenyl)-7-methyl-6,8-dihydro-5H-pyrido[2,3]thieno[2,4-b]pyrimidin-4-one		402.943	CCCCNC1=NC2=C(C3=C(S2)CN(CC3)C)C(=O)N1C4=CC(=CC=C4)Cl	C20H23ClN4OS	YJZZHJOWLMDHPY-UHFFFAOYSA-N	InChI=1S/C20H23ClN4OS/c1-3-4-9-22-20-23-18-17(15-8-10-24(2)12-16(15)27-18)19(26)25(20)14-7-5-6-13(21)11-14/h5-7,11H,3-4,8-10,12H2,1-2H3,(H,22,23)				lincs	LSM-28282;	;formula	C20H23ClN4OS
chebi:122534				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C24H36F3N3O4	InChI=1S/C24H36F3N3O4/c1-6-7-22(31)28-18-8-9-20-19(12-18)23(32)29(4)14-21(33-5)16(2)13-30(17(3)15-34-20)11-10-24(25,26)27/h8-9,12,16-17,21H,6-7,10-11,13-15H2,1-5H3,(H,28,31)/t16-,17+,21+/m0/s1	HECXZILGRZYZSJ-CSODHUTKSA-N	487.556	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C		chebi:24995		lincs	LSM-33977;	;formula	C24H36F3N3O4
chebi:118167				N-[2-[(2R,5S,6S)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide		InChI=1S/C20H27N3O6/c24-10-18-15(5-4-14(29-18)7-8-21-19(25)12-1-2-12)23-20(26)22-13-3-6-16-17(9-13)28-11-27-16/h3,6,9,12,14-15,18,24H,1-2,4-5,7-8,10-11H2,(H,21,25)(H2,22,23,26)/t14-,15+,18-/m1/s1	C20H27N3O6	PYWNIQJEFPCHIF-RVKKMQEKSA-N	405.446	C1C[C@@H]([C@H](O[C@H]1CCNC(=O)C2CC2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4				lincs	LSM-29616;	;formula	C20H27N3O6
chebi:99033				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C27H39N3O6	XIMMKRXXDKAOMK-LFSKCEFNSA-N	C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	InChI=1S/C27H39N3O6/c31-17-24-26-22(15-20(35-24)16-25(32)28-8-11-30-9-2-1-3-10-30)21-14-19(4-5-23(21)36-26)29-27(33)18-6-12-34-13-7-18/h4-5,14,18,20,22,24,26,31H,1-3,6-13,15-17H2,(H,28,32)(H,29,33)/t20-,22-,24+,26+/m0/s1	501.616				lincs	LSM-10412;	;formula	C27H39N3O6
chebi:100970				LSM-12343		InChI=1S/C31H42N4O4/c1-21-17-35(22(2)19-36)31(38)30-29(25-13-9-10-14-26(25)34(30)6)24-12-8-7-11-23(24)20-39-27(21)18-33(5)28(37)15-16-32(3)4/h7-14,21-22,27,36H,15-20H2,1-6H3/t21-,22-,27-/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CCN(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO	UPHSEAQPRHOHRJ-BERHBOFZSA-N	534.691	C31H42N4O4		chebi:46867		lincs	LSM-12343;	;formula	C31H42N4O4
chebi:66590				longicalycinin A		C34H37N5O6	611.689	cyclo(glycyl-L-phenylalanyl-L-tyrosyl-L-prolyl-L-phenylalanyl)	InChI=1S/C34H37N5O6/c40-25-15-13-24(14-16-25)20-28-34(45)39-17-7-12-29(39)33(44)37-26(18-22-8-3-1-4-9-22)31(42)35-21-30(41)36-27(32(43)38-28)19-23-10-5-2-6-11-23/h1-6,8-11,13-16,26-29,40H,7,12,17-21H2,(H,35,42)(H,36,41)(H,37,44)(H,38,43)/t26-,27-,28-,29-/m0/s1	N1C([C@@H](NC([C@]2(N(CCC2)C(=O)[C@@H](NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)C1)CC4=CC=C(C=C4)O)[H])=O)CC5=CC=CC=C5)=O	CWNYOXLYNGDTSL-DZUOILHNSA-N		chebi:24613		pmid	17604256	15744111;	;formula	C34H37N5O6;	;reaxys	10138036
chebi:97521				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,2-oxazole-5-carboxamide		416.472	UYCGUZMTEQILNL-TYILLQQXSA-N	InChI=1S/C21H28N4O5/c1-13-10-22-14(2)12-29-18-9-15(24-20(26)17-7-8-23-30-17)5-6-16(18)21(27)25(3)11-19(13)28-4/h5-9,13-14,19,22H,10-12H2,1-4H3,(H,24,26)/t13-,14+,19+/m1/s1	C21H28N4O5	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-8900;	;formula	C21H28N4O5
chebi:41590				N-[(2R,3S)-1-((2S)-2-\{[(cyclopentylamino)carbonyl]amino\}-3-methylbutanoyl)-2-(1-formylcyclobutan-1-yl)pyrrolidin-3-yl]cyclopropanecarboxamide		C24H38N4O4	446.58308	N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO}-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDINYL]CYCLOPROPANECARBOXAMIDE	InChI=1S/C24H38N4O4/c1-15(2)19(27-23(32)25-17-6-3-4-7-17)22(31)28-13-10-18(26-21(30)16-8-9-16)20(28)24(14-29)11-5-12-24/h14-20H,3-13H2,1-2H3,(H,26,30)(H2,25,27,32)/t18-,19-,20-/m0/s1	[H]N(C(=O)N([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C2([H])C([H])([H])C2([H])[H])[C@@]1([H])C1(C([H])=O)C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]	N-[(2R,3S)-1-[N-(cyclopentylcarbamoyl)-L-valyl]-2-(1-formylcyclobutyl)pyrrolidin-3-yl]cyclopropanecarboxamide	GCDRFILPPBOJLM-UFYCRDLUSA-N		chebi:29347		pdbechem	CPX;	;formula	C24H38N4O4
chebi:60693				fluoro fatty acid		fluorinated fatty acid	fluoro-fatty acid	fluoro fatty acids	fluoro-fatty acids	fluorinated fatty acids		chebi:60692		pmid	3535893	2079427
chebi:58356				N-phosphonato-L-lombricine(2-)		N-phosphonato-L-lombricine	InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/p-2/t4-/m0/s1	QOYUHKALUMVCHB-BYPYZUCNSA-L	348.14430	(11S)-11-azaniumyl-3-iminio-1,1,8-trioxido-7,9-dioxa-2,4-diaza-1,8-diphosphadodecan-12-oate 1,8-dioxide	[NH3+][C@@H](COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O	N-phosphonato-L-lombricine dianion	C6H14N4O9P2	N-phospho-L-lombricine		chebi:33558		formula	C6H14N4O9P2
chebi:112020				N-[(5R,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	InChI=1S/C23H33N3O5/c1-14-11-26(16(3)27)15(2)13-31-20-10-18(24-22(28)17-6-7-17)8-9-19(20)23(29)25(4)12-21(14)30-5/h8-10,14-15,17,21H,6-7,11-13H2,1-5H3,(H,24,28)/t14-,15-,21+/m1/s1	431.526	C23H33N3O5	NHANBWHFHPMELO-PZPWOCDFSA-N		chebi:24995		lincs	LSM-23433;	;formula	C23H33N3O5
chebi:39976				N-(2,2,2-TRIFLUOROETHYL)-N-\{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL\}BENZENESULFONAMIDE		[H]OC(c1c([H])c([H])c(c([H])c1[H])N(C([H])([H])C(F)(F)F)S(=O)(=O)c1c([H])c([H])c([H])c([H])c1[H])(C(F)(F)F)C(F)(F)F	481.33375	C17H12F9NO3S	N-(2,2,2-trifluoroethyl)-N-{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl}benzenesulfonamide	SGIWFELWJPNFDH-UHFFFAOYSA-N	InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2	N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE		chebi:35358		cas	293754-55-9;	;pdbechem	444;	;kegg	C15630;	;lincs	LSM-2509;	;formula	C17H12F9NO3S
chebi:3826				Colubrinoside		Colubrinoside	983.145	InChI=1S/C50H78O19/c1-23(2)16-26-17-48(9,59)41-27-10-11-32-46(7)14-13-33(45(5,6)31(46)12-15-47(32,8)49(27)21-50(41,69-26)62-22-49)66-44-40(64-25(4)53)37(29(55)20-61-44)67-43-36(58)39(38(63-24(3)52)30(18-51)65-43)68-42-35(57)34(56)28(54)19-60-42/h16,26-44,51,54-59H,10-15,17-22H2,1-9H3/t26-,27+,28+,29-,30+,31-,32+,33-,34-,35+,36+,37-,38+,39+,40+,41-,42-,43-,44-,46-,47+,48-,49-,50-/m0/s1	XZQXLJBNWHQGAB-OVVKAUKKSA-N	C50H78O19	CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@@H]6[C@]7(C[C@@]54CO7)O[C@H](C[C@]6(C)O)C=C(C)C)C3(C)C)[C@@H]2OC(C)=O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O				cas	87834-10-4;	;kegg	C08937;	;knapsack	C00003511;	;formula	C50H78O19
chebi:17534		chebi:12205	chebi:2170	chebi:20701		6-amino-2-oxohexanoic acid		145.15648	NCCCCC(=O)C(O)=O	6-amino-2-oxohexanoic acid	2-Oxo-6-aminocaproate	C6H11NO3	InChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)	2-oxo-6-aminocaproate	GWENQMVPLJAMAE-UHFFFAOYSA-N	6-Amino-2-oxohexanoate		chebi:35910	chebi:35958		beilstein	1756646;	;kegg	C03239;	;formula	C6H11NO3
chebi:80485				homoeriodictyol chalcone		4,2',4',6'-tetrahydroxy-3-methoxychalcone	WQWVIIRCVOZVPN-HWKANZROSA-N	4,2',4',6'-tetrahydroxy-3-methoxy-trans-chalcone	COc1cc(\\C=C\\C(=O)c2c(O)cc(O)cc2O)ccc1O	(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one	C16H14O6	InChI=1S/C16H14O6/c1-22-15-6-9(2-4-11(15)18)3-5-12(19)16-13(20)7-10(17)8-14(16)21/h2-8,17-18,20-21H,1H3/b5-3+	302.27880		chebi:23086	chebi:25235		kegg	C16405;	;lipid_maps_instance	LMPK12120274;	;knapsack	C00006974;	;formula	C16H14O6;	;reaxys	2297246
chebi:16647		chebi:21296	chebi:13104	chebi:13105		L-fuculose 1-phosphate		6-deoxy-L-tagatose 1-(dihydrogen phosphate)	6-deoxy-1-O-phosphono-L-tagatose	C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O	6-deoxy-L-lyxo-hex-2-ulose 1-(dihydrogen phosphate)	C6H13O8P	244.13638	KNYGWWDTPGSEPD-LFRDXLMFSA-N	InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/t3-,5+,6-/m0/s1				beilstein	1881578;	;kegg	C01099;	;knapsack	C00019651;	;formula	C6H13O8P
chebi:125182				(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-5-iodo-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-prop-2-enyl-2-spiro[indole-3,2'-oxolane]one		C[C@@H]1[C@H]([C@@H](O[C@]12C3=C(C=CC(=C3)I)N(C2=O)CC=C)CCO)[Si](C)(C)C4=CC=C(C=C4)OC	BNLXUKYVVAMDQV-VEAPHASRSA-N	InChI=1S/C26H32INO4Si/c1-6-14-28-22-12-7-18(27)16-21(22)26(25(28)30)17(2)24(23(32-26)13-15-29)33(4,5)20-10-8-19(31-3)9-11-20/h6-12,16-17,23-24,29H,1,13-15H2,2-5H3/t17-,23+,24-,26+/m1/s1	577.527	C26H32INO4Si				lincs	LSM-36648;	;formula	C26H32INO4Si
chebi:4903				17alpha-ethynylestradiol		BFPYWIDHMRZLRN-SLHNCBLASA-N	Ethynyl estradiol	17-ethinyl-3,17-oestradiol	296.40336	17-ethinyl-3,17-estradiol	17-ethinylestradiol	17alpha-Ethinyl estradiol	Ethinylestradiol	ethinyloestradiol	Ethinyl estradiol	17alpha-ethynylestra-1,3,5(10)-triene-3,17beta-diol	[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(O)ccc21	C20H24O2	InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1		chebi:73477		beilstein	2419975;	;lincs	LSM-5593;	;kegg	D00554	C07534;	;hmdb	HMDB01926;	;formula	C20H24O2;	;lipid_maps_instance	LMST02010036;	;cas	57-63-6;	;drugbank	DB00977;	;reaxys	2419975;	;pmid	20189629
chebi:93247				N-[3-[[[3-[(5-bromo-2-pyridinyl)-[(4-chlorophenyl)methyl]amino]propylamino]-sulfanylidenemethyl]amino]propyl]acetamide		ARPUBVQDXLSATJ-UHFFFAOYSA-N	512.895	InChI=1S/C21H27BrClN5OS/c1-16(29)24-10-2-11-25-21(30)26-12-3-13-28(20-9-6-18(22)14-27-20)15-17-4-7-19(23)8-5-17/h4-9,14H,2-3,10-13,15H2,1H3,(H,24,29)(H2,25,26,30)	CC(=O)NCCCNC(=S)NCCCN(CC1=CC=C(C=C1)Cl)C2=NC=C(C=C2)Br	C21H27BrClN5OS				lincs	LSM-3589;	;formula	C21H27BrClN5OS
chebi:88187				penicillin allergen		allergenic penicillin compounds	allergenic penicillins	allergenic penicillin compound	penicillin allergens	allergenic penicillin		chebi:17334		
chebi:116004				(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C25H41N5O5	VGIZUFWCBMAECV-NPPFBWRTSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	491.625	InChI=1S/C25H41N5O5/c1-15(2)26-24(32)28-19-9-10-21-20(11-19)23(31)29(7)13-22(34-8)17(5)12-30(18(6)14-35-21)25(33)27-16(3)4/h9-11,15-18,22H,12-14H2,1-8H3,(H,27,33)(H2,26,28,32)/t17-,18-,22+/m0/s1		chebi:24995		lincs	LSM-27460;	;formula	C25H41N5O5
chebi:120045				1-(3,4-dihydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)thio]ethanone		C11H11N3O3S	265.290	RNNHFMFZRVGMNL-UHFFFAOYSA-N	InChI=1S/C11H11N3O3S/c1-14-6-12-13-11(14)18-5-10(17)7-2-3-8(15)9(16)4-7/h2-4,6,15-16H,5H2,1H3	CN1C=NN=C1SCC(=O)C2=CC(=C(C=C2)O)O		chebi:76224		lincs	LSM-31488;	;formula	C11H11N3O3S
chebi:28368		chebi:25597	chebi:7644	chebi:44505		novobiocin		N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide	CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	novobiocinum	C31H36N2O11	Novobiocin	InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1	612.62430	YJQPYGGHQPGBLI-KGSXXDOSSA-N	novobiocine	novobiocina		chebi:29347		lincs	LSM-5910;	;kegg	C05080;	;hmdb	HMDB15185;	;formula	612.62430	C31H36N2O11;	;drugbank	DB01051;	;cas	303-81-1;	;patent	WO2012049521	WO2012103487;	;pdbechem	NOV;	;reaxys	1445842;	;knapsack	C00002487;	;pmid	19282394	22897434	21388139	17132020	19762445	18418407
chebi:113842				N-[[(2R,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO	ANXKOFDVDMSSFK-MSYCTHLASA-N	489.630	C25H35N3O5S	InChI=1S/C25H35N3O5S/c1-17-10-12-20(13-11-17)34(31,32)27(6)15-23-18(2)14-28(19(3)16-29)25(30)21-8-7-9-22(26(4)5)24(21)33-23/h7-13,18-19,23,29H,14-16H2,1-6H3/t18-,19+,23+/m1/s1		chebi:35358		lincs	LSM-25274;	;formula	C25H35N3O5S
chebi:81464				dTDP-3-methyl-4-oxo-2,6-dideoxy-D-glucose		JOZTVKXGCLUNKC-RMNYBWTPSA-N	dTDP-(2,6-dideoxy-3-C-methyl-alpha-D-threo-hexopyranos-4-ulos-1-yl) ester	C17H26N2O14P2	544.34090	InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/t9-,10+,11-,12-,13-,17-/m1/s1	C[C@H]1O[C@@H](C[C@@](C)(O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O				kegg	C18035;	;formula	C17H26N2O14P2
chebi:90862				alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(4-)		GQ1b ganglioside(4-)	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	[C@@]1(O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@H]5[C@@H]([C@@H](O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@H](O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])CO)O)[H])C([O-])=O)[C@H]([C@H](O5)CO)O)O)NC(C)=O)(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O[C@]8(O[C@]([C@@H]([C@H](C8)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)CO)O)[H])C([O-])=O	1967.707	C74H114N6O55R2	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(4-)		chebi:88059		formula	C74H114N6O55R2
chebi:50945				(-)-mitorubrin		(7R)-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate	InChI=1S/C21H18O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-10,22-23H,1-3H3/b5-4+/t21-/m1/s1	C\\C=C\\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1	C21H18O7	ZLULUXWJVBHEMS-KTBYTZPXSA-N	382.36342		chebi:50943		beilstein	8447891;	;cas	3403-71-2;	;reaxys	8447891;	;formula	C21H18O7;	;pmid	21879714
chebi:126214				[(1S)-1-(hydroxymethyl)-7-methoxy-1'-methylsulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-(2-pyridinyl)methanone		RAQOAUPORXYHHF-GOSISDBHSA-N	456.517	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)S(=O)(=O)C)C(=O)C5=CC=CC=N5)CO	InChI=1S/C22H24N4O5S/c1-31-14-6-7-15-17(9-14)24-20-18(10-27)26(21(28)16-5-3-4-8-23-16)13-22(19(15)20)11-25(12-22)32(2,29)30/h3-9,18,24,27H,10-13H2,1-2H3/t18-/m1/s1	C22H24N4O5S				lincs	LSM-37781;	;formula	C22H24N4O5S
chebi:71198				(2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoate		141.10150	(2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoate	KGLCZTRXNNGESL-WFTYEQLWSA-M	C6H5O4	InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1+,5-3-	[H]C(=O)\\C=C\\C=C(/O)C([O-])=O		chebi:58068		formula	C6H5O4
chebi:57517				D-alanyl-L-alanyl poly(glycerol phosphate)(1-)		HO(C9H17N2O7P)n	D-alanyl-L-alanyl poly(glycerol phosphate) anion				formula	HO(C9H17N2O7P)n
chebi:93666				N-(6-butyl-1,3-benzothiazol-2-yl)-2-furancarboxamide		LCCALNHRVSPICC-UHFFFAOYSA-N	C16H16N2O2S	CCCCC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC=CO3	InChI=1S/C16H16N2O2S/c1-2-3-5-11-7-8-12-14(10-11)21-16(17-12)18-15(19)13-6-4-9-20-13/h4,6-10H,2-3,5H2,1H3,(H,17,18,19)	300.377				lincs	LSM-4141;	;formula	C16H16N2O2S
chebi:19500		chebi:31078		2-chloro-3-oxoadipate		2-Chloro-3-oxoadipate	YJYHEBUTQYISNJ-UHFFFAOYSA-N	2-chloro-3-oxoadipate	OC(=O)CCC(=O)C(Cl)C(O)=O	194.570	C6H7ClO5	InChI=1S/C6H7ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2H2,(H,9,10)(H,11,12)		chebi:36147		um-bbd_compid	c0490;	;kegg	C12836;	;formula	C6H7ClO5
chebi:47715				N-\{3-[(E)-(tert-butoxyimino)methyl]-4-chlorophenyl\}-2-methylfuran-3-carbothioamide		PLGIIOKXCKDKEU-VXLYETTFSA-N	[H]N(C(=S)c1c([H])c([H])oc1C([H])([H])[H])c1c([H])c([H])c(Cl)c(\\C([H])=N\\OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H]	InChI=1S/C17H19ClN2O2S/c1-11-14(7-8-21-11)16(23)20-13-5-6-15(18)12(9-13)10-19-22-17(2,3)4/h5-10H,1-4H3,(H,20,23)/b19-10+	350.86374	C17H19ClN2O2S	N-{3-[(E)-(tert-butoxyimino)methyl]-4-chlorophenyl}-2-methylfuran-3-carbothioamide				pdbechem	UC2;	;formula	C17H19ClN2O2S
chebi:69893				(3S,4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-((E)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one		C21H32O8	InChI=1S/C21H32O8/c1-10(9-28-20-19(27)18(26)17(25)16(8-22)29-20)13-7-21(3)11(2)14(23)5-4-12(21)6-15(13)24/h6,9,11,13-14,16-20,22-23,25-27H,4-5,7-8H2,1-3H3/b10-9+/t11-,13-,14+,16+,17+,18-,19+,20+,21+/m0/s1	412.47400	C[C@H]1[C@H](O)CCC2=CC(=O)[C@@H](C[C@]12C)C(\\C)=C\\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	LZALOOWTGZEYLC-CNIKGBBLSA-N				pmid	21661732;	;formula	C21H32O8
chebi:74838				ancitabine		2,2'-O-cyclocytidine	2,2'-anhydro-1-(beta-D-arabinofuranosyl)cytosine	BBDAGFIXKZCXAH-CCXZUQQUSA-N	225.20130	ancitabine	ancitabinum	ancitabina	OC[C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn23)[C@@H]1O	2,2'-anhydrocytidine	2,2'-anhydro-AraC	cyclocytidine	O(2,2')-cyclocytidine	2,2'-cyclocytidine	anhydrocytidine	C9H11N3O4	(2R,3R,3aS,9aR)-2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydro-6H-furo[2',3':4,5][1,3]oxazolo[3,2-a]pyrimidin-3-ol	[2R-(2alpha,3beta,3abeta,9abeta)]-2,3,3a,9a-tetrahydro-3-hydroxy-6-imino-6H-furo[2',3':4,5]pxazolo[3,2-a]pyrimidine-2-methanol	InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/t4-,6-,7+,8-/m1/s1	2,2'-anhydroarabinosylcytosine				cas	31698-14-3;	;patent	US3463850;	;pmid	77191	6206222	6204036;	;formula	C9H11N3O4;	;reaxys	669322
chebi:108144				2-(5-chloro-1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]-2-propenal		PSKHPGPCXWEARR-UHFFFAOYSA-N	C1=CC2=C(C=C1Cl)N=C(O2)C(=CNC3=NC=C(C=C3)Cl)C=O	InChI=1S/C15H9Cl2N3O2/c16-10-1-3-13-12(5-10)20-15(22-13)9(8-21)6-18-14-4-2-11(17)7-19-14/h1-8H,(H,18,19)	334.157	C15H9Cl2N3O2				lincs	LSM-19521;	;formula	C15H9Cl2N3O2
chebi:95959				LSM-7338		CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3CCOCC3)C)[C@H](C)CO	WESXQGCLCDUYEJ-CSODHUTKSA-N	C24H35N3O5	445.553	InChI=1S/C24H35N3O5/c1-5-6-18-11-20-22(25-12-18)32-21(16(2)13-27(24(20)30)17(3)15-28)14-26(4)23(29)19-7-9-31-10-8-19/h5-6,11-12,16-17,19,21,28H,7-10,13-15H2,1-4H3/t16-,17+,21+/m0/s1		chebi:35618		lincs	LSM-7338;	;formula	C24H35N3O5
chebi:84141				1D-myo-inositol 5-phosphate(2-)		C6H11O9P	1D-myo-inositol 5-phosphate	INAPMGSXUVUWAF-KXXVROSKSA-L	258.12100	InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2+,3-,4-,5+,6+	O[C@@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O	(1r,2R,3S,4r,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate		chebi:84139		formula	C6H11O9P
chebi:46641				D-galactosaminic acid		195.17050	N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C(O)=O	C6H13NO6	2-amino-2-deoxy-D-galactonic acid	UFYKDFXCZBTLOO-SQOUGZDYSA-N	InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4+,5-/m1/s1		chebi:24157		cas	3646-68-2;	;beilstein	1726035;	;reaxys	1726035;	;formula	C6H13NO6
chebi:15782		chebi:579539	chebi:9995	chebi:27296	chebi:15312		viomycin		viomycine	Viomycin	InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1	viomycinum	685.69000	(3S)-3,6-diamino-N-[(3S,6Z,9S,12S,15S)-6-[(carbamoylamino)methylene]-3-[(4R,6S)-6-hydroxy-2-iminohexahydropyrimidin-4-yl]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-15-yl]hexanamide	[H][C@@]1(C[C@H](O)NC(=N)N1)[C@]1([H])NC(=O)\\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H](N)CCCN)=C\\NC(N)=O	viomycin	viomicina	GXFAIFRPOKBQRV-GHXCTMGLSA-N	C25H43N13O10		chebi:24533	chebi:25903		cas	32988-50-4;	;beilstein	11141953;	;kegg	C01540;	;formula	685.69000	C25H43N13O10
chebi:130655				1-[(1R)-1'-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-1-propanone		C26H30FN3O3	CCC(=O)N1CC2(CN(C2)CC3=CC=C(C=C3)F)C4=C([C@@H]1CO)N(C5=C4C=CC(=C5)OC)C	FTACQXCIEUQBTI-QFIPXVFZSA-N	InChI=1S/C26H30FN3O3/c1-4-23(32)30-16-26(14-29(15-26)12-17-5-7-18(27)8-6-17)24-20-10-9-19(33-3)11-21(20)28(2)25(24)22(30)13-31/h5-11,22,31H,4,12-16H2,1-3H3/t22-/m0/s1	451.534				lincs	LSM-42204;	;formula	C26H30FN3O3
chebi:4484				Dialdehyde 11678		368.427	COC(=O)C(=C/O)\\[C@@H](C[C@@H]1NCCc2c1[nH]c1ccccc21)[C@@H](C=C)C=O	ZNZYKNKBJPZETN-WELNAUFTSA-N	C21H24N2O4	Dialdehyde	InChI=1S/C21H24N2O4/c1-3-13(11-24)16(17(12-25)21(26)27-2)10-19-20-15(8-9-22-19)14-6-4-5-7-18(14)23-20/h3-7,11-13,16,19,22-23,25H,1,8-10H2,2H3/b17-12-/t13-,16-,19-/m0/s1				cas	85955-83-5;	;kegg	C11678;	;formula	C21H24N2O4
chebi:114853				[1-[2-(2-methylphenoxy)ethyl]-3-indolyl]-(4-methyl-1-piperazinyl)methanethione		VEJZRVBLKGZKPW-UHFFFAOYSA-N	InChI=1S/C23H27N3OS/c1-18-7-3-6-10-22(18)27-16-15-26-17-20(19-8-4-5-9-21(19)26)23(28)25-13-11-24(2)12-14-25/h3-10,17H,11-16H2,1-2H3	CC1=CC=CC=C1OCCN2C=C(C3=CC=CC=C32)C(=S)N4CCN(CC4)C	C23H27N3OS	393.547				lincs	LSM-26315;	;formula	C23H27N3OS
chebi:10587				m-Chlorobenzamide		3-Chlorobenzamide	InChI=1S/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)	155.582	NC(=O)c1cccc(Cl)c1	MJTGQALMWUUPQM-UHFFFAOYSA-N	m-Chlorobenzamide	C7H6ClNO				cas	618-48-4;	;kegg	C11731;	;formula	C7H6ClNO
chebi:75861				arsenopyrite		dalarnite	InChI=1S/As.Fe.S/q-1;+3;-2	thalheimite	iron arsenic sulfide	plinian	[S--].[Fe+3].[As-]	arsenical iron	arsenomarcasite	162.83200	AsFeS	mispickel	arsenical pyrite	MJLGNAGLHAQFHV-UHFFFAOYSA-N	iron arsenic sulphide				wikipedia	Arsenopyrite;	;cas	1303-18-0;	;reaxys	16496883;	;formula	AsFeS;	;pmid	22955046	15271559	16233789	22771176	2191624	23312782	21847529	18367394	21130565
chebi:104982				7-ethoxy-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one		GIJFMVRFLAXIGY-UHFFFAOYSA-N	C15H12N2O5	CCOC1=CC(=CC2=C1C(=O)NC3=CC=CC=C3O2)[N+](=O)[O-]	300.267	InChI=1S/C15H12N2O5/c1-2-21-12-7-9(17(19)20)8-13-14(12)15(18)16-10-5-3-4-6-11(10)22-13/h3-8H,2H2,1H3,(H,16,18)		chebi:35618		lincs	LSM-16345;	;formula	C15H12N2O5
chebi:70759				beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc		alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosamine	alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc	1552.43820	Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-4Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-4Galbeta1-4(Fucalpha1-3)GlcNAcbeta	C60H101N3O43	alpha-L-Fuc-(1->3)-[alpha-L-Fuc-(1->3)-[alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)]-beta-D-GlcNAc	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	RMBFIQZQUUAOPN-JKSSBHJASA-N	InChI=1S/C60H101N3O43/c1-13-28(73)32(77)38(83)55(90-13)104-49-25(61-16(4)70)52(89)93-22(10-67)46(49)101-59-42(87)36(81)44(20(8-65)97-59)99-54-27(63-18(6)72)51(106-57-40(85)34(79)30(75)15(3)92-57)48(24(12-69)96-54)103-60-43(88)37(82)45(21(9-66)98-60)100-53-26(62-17(5)71)50(105-56-39(84)33(78)29(74)14(2)91-56)47(23(11-68)95-53)102-58-41(86)35(80)31(76)19(7-64)94-58/h13-15,19-60,64-69,73-89H,7-12H2,1-6H3,(H,61,70)(H,62,71)(H,63,72)/t13-,14-,15-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32+,33+,34+,35-,36+,37+,38-,39-,40-,41+,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1				pmid	19443021;	;formula	C60H101N3O43
chebi:73183				1-(5-phospho-beta-D-ribosyl)-ATP(6-)		713.22790	InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/p-6/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1ncn([C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)c2=N	RKNHJBVBFHDXGR-KEOHHSTQSA-H	1-(5-phospho-beta-D-ribosyl)-ATP	C15H19N5O20P4		chebi:58424		formula	C15H19N5O20P4
chebi:106369				LSM-17728		YCWRHWKUOUGHRQ-RXYILKCJSA-N	C31H36N4O5	544.643	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC)C=CC4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C31H36N4O5/c1-21-18-35(22(2)20-36)30(37)27-15-24(14-13-23-9-6-5-7-10-23)17-32-29(27)40-28(21)19-34(3)31(38)33-25-11-8-12-26(16-25)39-4/h5-17,21-22,28,36H,18-20H2,1-4H3,(H,33,38)/t21-,22-,28+/m0/s1				lincs	LSM-17728;	;formula	C31H36N4O5
chebi:124331				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide		IQQRIWPPTLHHIL-SQNIBIBYSA-N	C1COCCN1C(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=C3	C20H26N2O5	374.432	InChI=1S/C20H26N2O5/c23-14-18-17(21-19(24)12-15-4-2-1-3-5-15)7-6-16(27-18)13-20(25)22-8-10-26-11-9-22/h1-7,16-18,23H,8-14H2,(H,21,24)/t16-,17+,18+/m1/s1		chebi:22160		lincs	LSM-35773;	;formula	C20H26N2O5
chebi:107738				6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylic acid ethyl ester		416.425	WDTJEMBCCFOELH-UHFFFAOYSA-N	C21H24N2O7	InChI=1S/C21H24N2O7/c1-5-28-17(24)10-16-19(21(25)29-6-2)18(14(11-22)20(23)30-16)13-8-7-12(26-3)9-15(13)27-4/h7-9,18H,5-6,10,23H2,1-4H3	CCOC(=O)CC1=C(C(C(=C(O1)N)C#N)C2=C(C=C(C=C2)OC)OC)C(=O)OCC		chebi:51681		lincs	LSM-19115;	;formula	C21H24N2O7
chebi:80714				Rubratoxin B		ZJTBTDVZNGBSNG-RETZLTROSA-N	InChI=1S/C26H30O11/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32/h6,9,12,15-16,20-22,27,29-30H,2-5,7-8,10-11H2,1H3/t12-,15+,16-,20+,21-,22-/m0/s1	CCCCCC[C@@H](O)[C@H]1[C@@H](O)C2=C(C[C@H](CC3=C1C(=O)OC3=O)[C@H](O)[C@@H]1CC=CC(=O)O1)C(=O)OC2=O	518.50980	C26H30O11				cas	21794-01-4;	;kegg	C16767;	;formula	C26H30O11
chebi:81681				7,9,12-Decaketide intermediate 6		CCC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC(=O)S[*]	C21H21O8S	433.45200				kegg	C18335;	;formula	C21H21O8S
chebi:122707				4-fluoro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		479.567	InChI=1S/C23H30FN3O5S/c1-15-12-25-16(2)14-32-21-11-18(26-33(29,30)19-8-5-17(24)6-9-19)7-10-20(21)23(28)27(3)13-22(15)31-4/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16+,22-/m1/s1	VMJMIMLZIZXOHC-ZMPRRUGASA-N	C23H30FN3O5S	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-34150;	;formula	C23H30FN3O5S
chebi:131054				LSM-42602		412.447	WAHADWBAURCFAY-PKOBYXMFSA-N	InChI=1S/C21H27F3N2O3/c1-3-4-15-5-7-16(8-6-15)19-17(11-27)26(10-9-21(22,23)24)20(19)13-25(14-20)18(28)12-29-2/h3-8,17,19,27H,9-14H2,1-2H3/t17-,19+/m0/s1	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)COC)CCC(F)(F)F)CO	C21H27F3N2O3				lincs	LSM-42602;	;formula	C21H27F3N2O3
chebi:83367				(R)-binapacryl		C15H18N2O6	CC[C@@H](C)c1cc(cc(c1OC(=O)C=C(C)C)[N+]([O-])=O)[N+]([O-])=O	ZRDUSMYWDRPZRM-SNVBAGLBSA-N	2-[(2R)-butan-2-yl]-4,6-dinitrophenyl 3-methylbut-2-enoate	322.31320	InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3/t10-/m1/s1		chebi:83366		formula	C15H18N2O6
chebi:52168				nile blue(1+)		C20H20N3O	XFQNYSNCQZCISU-UHFFFAOYSA-N	CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1	318.39230	5-amino-9-(diethylamino)-6a,12a-dihydrobenzo[a]phenoxazin-7-ium	nile blue cation	InChI=1S/C20H20N3O/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17/h5-12H,3-4,21H2,1-2H3/q+1				beilstein	3912711;	;formula	C20H20N3O
chebi:115426				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C	WCPNWHOTSKXGIK-IXFSTUDKSA-N	InChI=1S/C26H34N4O5/c1-6-24(31)28-20-9-10-22-21(12-20)26(33)29(4)15-23(34-5)17(2)14-30(18(3)16-35-22)25(32)19-8-7-11-27-13-19/h7-13,17-18,23H,6,14-16H2,1-5H3,(H,28,31)/t17-,18+,23-/m0/s1	482.573	C26H34N4O5		chebi:24995		lincs	LSM-26883;	;formula	C26H34N4O5
chebi:89456				beta-Vatirenene		QSUQBXKPPUWLTH-UHFFFAOYSA-N	8,8a-dimethyl-2-(propan-2-ylidene)-1,2,3,7,8,8a-hexahydronaphthalene	InChI=1S/C15H22/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h5,7,9,12H,6,8,10H2,1-4H3	CC1CC=CC2=CCC(=C(C)C)CC12C	202.336	C15H22				hmdb	HMDB59676;	;pmid	24023812;	;formula	C15H22
chebi:92205				acetic acid [4-(5,7-diacetyloxy-4-oxo-1-benzopyran-2-yl)phenyl] ester		InChI=1S/C21H16O8/c1-11(22)26-15-6-4-14(5-7-15)18-10-17(25)21-19(28-13(3)24)8-16(27-12(2)23)9-20(21)29-18/h4-10H,1-3H3	IVXFOQQPPONQTB-UHFFFAOYSA-N	C21H16O8	396.348	CC(=O)OC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC(=O)C)OC(=O)C				lincs	LSM-2246;	;formula	C21H16O8
chebi:15674		chebi:9404		2,3-dihydroxybutanedioic acid		Tartaric acid	L-Tartaric acid	C4H6O6	InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)	FEWJPZIEWOKRBE-UHFFFAOYSA-N	(+)-Tartaric acid	(R,R)-Tartrate	150.08684	(2R,3R)-Tartaric acid	2,3-dihydroxysuccinic acid	2,3-dihydroxybutanedioic acid	OC(C(O)C(O)=O)C(O)=O		chebi:26933		wikipedia	Tartaric_Acid;	;kegg	C00898	D00103;	;gmelin	27021;	;formula	C4H6O6;	;cas	87-69-4;	;reaxys	510169;	;knapsack	C00001206
chebi:32283				Urdamycinone B		Urdamycinone B	InChI=1S/C25H24O8/c1-10-21(28)15(26)7-17(33-10)12-5-6-14-20(22(12)29)24(31)13-4-3-11-8-25(2,32)9-16(27)18(11)19(13)23(14)30/h3-6,10,15,17,21,26,28-29,32H,7-9H2,1-2H3/t10-,15-,17-,21-,25-/m1/s1	C25H24O8	452.454	RWSPXLDDWKEOIW-VLIDSJQPSA-N	C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c1ccc2C(=O)c3c(ccc4C[C@@](C)(O)CC(=O)c34)C(=O)c2c1O				kegg	C12404;	;formula	C25H24O8
chebi:121840				LSM-33283		C1COCCN1CCNC(=O)C2=CC3=C(N2CC4=CC=CC=C4)N=C5C=CC=CN5C3=O	C24H25N5O3	CWFMAHVSOBKHGW-UHFFFAOYSA-N	InChI=1S/C24H25N5O3/c30-23(25-9-11-27-12-14-32-15-13-27)20-16-19-22(29(20)17-18-6-2-1-3-7-18)26-21-8-4-5-10-28(21)24(19)31/h1-8,10,16H,9,11-15,17H2,(H,25,30)	431.488				lincs	LSM-33283;	;formula	C24H25N5O3
chebi:96335				4-[(4S,5R)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-2-methyl-3-butyn-2-ol		InChI=1S/C27H35FN2O5S/c1-19-15-30(20(2)18-31)36(33,34)26-11-8-21(12-13-27(3,4)32)14-24(26)35-25(19)17-29(5)16-22-6-9-23(28)10-7-22/h6-11,14,19-20,25,31-32H,15-18H2,1-5H3/t19-,20-,25-/m0/s1	518.643	C27H35FN2O5S	DFIFSWMEHHNDQD-RLSLOFABSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)(C)O)O[C@H]1CN(C)CC3=CC=C(C=C3)F)[C@@H](C)CO				lincs	LSM-7714;	;formula	C27H35FN2O5S
chebi:69203				3,7-dihydroxychromen-4-one		178.14150	InChI=1S/C9H6O4/c10-5-1-2-6-8(3-5)13-4-7(11)9(6)12/h1-4,10-11H	Oc1ccc2c(c1)occ(O)c2=O	ZZYLCDXPJISRAD-UHFFFAOYSA-N	C9H6O4				pmid	21800859;	;formula	C9H6O4
chebi:108012				2,5-dichloro-N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide		InChI=1S/C16H11Cl2N3O3/c1-23-11-5-2-9(3-6-11)15-20-21-16(24-15)19-14(22)12-8-10(17)4-7-13(12)18/h2-8H,1H3,(H,19,21,22)	COC1=CC=C(C=C1)C2=NN=C(O2)NC(=O)C3=C(C=CC(=C3)Cl)Cl	HZLPGPQBBZSNRD-UHFFFAOYSA-N	364.183	C16H11Cl2N3O3				lincs	LSM-19389;	;formula	C16H11Cl2N3O3
chebi:118679				N-[(2R,3R,6S)-6-[2-[4-(4-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-methylbenzenesulfonamide		KDMIEVSCRLGCNO-VWPQPMDRSA-N	CC1=CC=CC=C1S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCN3C=C(N=N3)C4=CC=C(C=C4)F	InChI=1S/C23H27FN4O4S/c1-16-4-2-3-5-23(16)33(30,31)26-20-11-10-19(32-22(20)15-29)12-13-28-14-21(25-27-28)17-6-8-18(24)9-7-17/h2-9,14,19-20,22,26,29H,10-13,15H2,1H3/t19-,20+,22-/m0/s1	C23H27FN4O4S	474.550				lincs	LSM-30128;	;formula	C23H27FN4O4S
chebi:118695				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[3-(4-morpholinyl)propylamino]-2-oxoethyl]-3-oxanyl]cyclopropanecarboxamide		383.483	C1C[C@@H]([C@H](O[C@@H]1CC(=O)NCCCN2CCOCC2)CO)NC(=O)C3CC3	WWDDUWFGCORCPA-YESZJQIVSA-N	InChI=1S/C19H33N3O5/c23-13-17-16(21-19(25)14-2-3-14)5-4-15(27-17)12-18(24)20-6-1-7-22-8-10-26-11-9-22/h14-17,23H,1-13H2,(H,20,24)(H,21,25)/t15-,16-,17+/m0/s1	C19H33N3O5				lincs	LSM-30144;	;formula	C19H33N3O5
chebi:115920				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		InChI=1S/C31H35N5O4S/c1-20-16-36(17-22-11-13-32-14-12-22)21(2)19-40-26-10-9-23(15-24(26)31(38)35(3)18-27(20)39-4)33-29(37)30-34-25-7-5-6-8-28(25)41-30/h5-15,20-21,27H,16-19H2,1-4H3,(H,33,37)/t20-,21+,27-/m1/s1	VDJCKUULTDNAAX-PBDKAQRYSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CC=NC=C5	573.708	C31H35N5O4S		chebi:24995		lincs	LSM-27377;	;formula	C31H35N5O4S
chebi:43899				2-\{2-[(1S)-1-[3-(cyclopropyloxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-3-yl)ethyl]-1,3-thiazol-5-yl\}-1,1,1,3,3,3-hexafluoropropan-2-ol		(S)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-2-YL)ETHYL)PYRIDINE 1-OXIDE	SPOLCPORTSDTGD-HNNXBMFYSA-N	InChI=1S/C23H18F8N2O4S/c24-20(25)37-16-6-3-13(9-17(16)36-14-4-5-14)15(8-12-2-1-7-33(35)11-12)19-32-10-18(38-19)21(34,22(26,27)28)23(29,30)31/h1-3,6-7,9-11,14-15,20,34H,4-5,8H2/t15-/m0/s1	2-{2-[(1S)-1-[3-(cyclopropyloxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-3-yl)ethyl]-1,3-thiazol-5-yl}-1,1,1,3,3,3-hexafluoropropan-2-ol	C23H18F8N2O4S	570.45333	[H]OC(c1sc(nc1[H])[C@]([H])(c1c([H])c([H])c(OC([H])(F)F)c(OC2([H])C([H])([H])C2([H])[H])c1[H])C([H])([H])c1c([H])c([H])c([H])[n+]([O-])c1[H])(C(F)(F)F)C(F)(F)F				pdbechem	M98;	;formula	C23H18F8N2O4S
chebi:34141				11beta,21-Dihydroxypregn-4-ene-3,20-dione 21-acetate		388.498	Corticosterone 21-acetate	CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	InChI=1S/C23H32O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h10,16-19,21,26H,4-9,11-12H2,1-3H3/t16-,17-,18+,19-,21+,22-,23-/m0/s1	C23H32O5	WKQCPUMQBMFPLC-ZWFCQKKLSA-N	11beta,21-Dihydroxypregn-4-ene-3,20-dione 21-acetate				cas	1173-26-8;	;kegg	C14675;	;formula	C23H32O5
chebi:103903				4,5-dimethyl-2-[[1-oxo-2-[4-(phenylmethyl)-1-pyridin-1-iumyl]ethyl]amino]-3-thiophenecarboxylic acid ethyl ester		YBDWDRXHWHCSJW-UHFFFAOYSA-O	CCOC(=O)C1=C(SC(=C1C)C)NC(=O)C[N+]2=CC=C(C=C2)CC3=CC=CC=C3	InChI=1S/C23H24N2O3S/c1-4-28-23(27)21-16(2)17(3)29-22(21)24-20(26)15-25-12-10-19(11-13-25)14-18-8-6-5-7-9-18/h5-13H,4,14-15H2,1-3H3/p+1	409.523	C23H25N2O3S		chebi:48436		lincs	LSM-15256;	;formula	C23H25N2O3S
chebi:92025				3-chloro-1-(3,4-dichlorophenyl)-4-(dimethylamino)pyrrole-2,5-dione		UJVSRUOVYSHYAG-UHFFFAOYSA-N	InChI=1S/C12H9Cl3N2O2/c1-16(2)10-9(15)11(18)17(12(10)19)6-3-4-7(13)8(14)5-6/h3-5H,1-2H3	319.571	C12H9Cl3N2O2	CN(C)C1=C(C(=O)N(C1=O)C2=CC(=C(C=C2)Cl)Cl)Cl		chebi:23763		lincs	LSM-2000;	;formula	C12H9Cl3N2O2
chebi:64069				SB 224289		InChI=1S/C32H32N4O3/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32/h4-9,16-18H,10-15,19H2,1-3H3	C32H32N4O3	(1'-methyl-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidin]-5-yl)[2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methanone	ATQMRMGXINTJHV-UHFFFAOYSA-N	SB224289	CN1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)c3cc21	520.62150		chebi:22702		cas	180083-23-2;	;patent	US5972951;	;pmid	19144744	21473863	21212522	20412834	21653728	18190518	19604677	20385119;	;formula	C32H32N4O3
chebi:82318				Diglycidyl resorcinol ether		WPYCRFCQABTEKC-UHFFFAOYSA-N	222.23720	C12H14O4	C(Oc1cccc(OCC2CO2)c1)C1CO1	InChI=1S/C12H14O4/c1-2-9(13-5-11-7-15-11)4-10(3-1)14-6-12-8-16-12/h1-4,11-12H,5-8H2		chebi:35618		cas	101-90-6;	;kegg	C19228;	;formula	C12H14O4
chebi:29607				Isoclavulanic acid		Isoclavulanic acid	OC\\C=C1\\O[C@@H]2CC(=O)N2[C@H]1C(O)=O	HZZVJAQRINQKSD-INJCQMSSSA-N	C8H9NO5	InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1+/t6-,7-/m1/s1	199.161		chebi:83925		cas	62319-53-3;	;kegg	C11833;	;formula	C8H9NO5
chebi:33811				hydrogen tritium oxide		monotritiated water	tritiated water (HTO)	20.02339	XLYOFNOQVPJJNP-MNYXATJNSA-N	HTO	water-t1	water-t	[H]O[3H]	InChI=1S/H2O/h1H2/i/hT	H(3)HO	hydrogen tritium oxide	((3)H1)water		chebi:15377		cas	13670-17-2;	;gmelin	114;	;formula	HTO
chebi:126532				1-[[(3S,9R,10S)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C37H52F3N5O6/c1-24-21-45(25(2)23-46)34(47)31-20-30(42-35(48)41-28-11-6-5-7-12-28)17-18-32(31)51-26(3)10-8-9-19-50-33(24)22-44(4)36(49)43-29-15-13-27(14-16-29)37(38,39)40/h13-18,20,24-26,28,33,46H,5-12,19,21-23H2,1-4H3,(H,43,49)(H2,41,42,48)/t24-,25-,26-,33-/m0/s1	IPXXYYAUKXCNOV-GHTOCUPCSA-N	719.835	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F	C37H52F3N5O6		chebi:24995		lincs	LSM-38096;	;formula	C37H52F3N5O6
chebi:87977				((13)C5,(15)N)-valine		KZSNJWFQEVHDMF-XAFSXMPTSA-N	InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1	L-((13)C5,(15)N)valine	C5H11NO2	117.147	O=[13C](O)[13C@@H]([15NH2])[13CH]([13CH3])[13CH3]		chebi:27266	chebi:15705		reaxys	8056344;	;formula	C5H11NO2
chebi:110918				N-[(3S,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		XXBVUIDNUVBELT-JIOPRJIZSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3	616.876	InChI=1S/C35H60N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h17-18,21,26-29,33,40H,7-16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27-,28-,33-/m0/s1	C35H60N4O5		chebi:24995		lincs	LSM-22362;	;formula	C35H60N4O5
chebi:16571		chebi:14723	chebi:25748	chebi:7842		oxidised poly(vinyl alcohol)		Oxidized polyvinyl alcohol	an oxidized polyvinyl alcohol	(C2H2O)n				kegg	C01166;	;formula	(C2H2O)n
chebi:114574				3-(4-methoxyphenyl)imidazo[1,5-a]pyridine		COC1=CC=C(C=C1)C2=NC=C3N2C=CC=C3	224.258	InChI=1S/C14H12N2O/c1-17-13-7-5-11(6-8-13)14-15-10-12-4-2-3-9-16(12)14/h2-10H,1H3	C14H12N2O	GSTBFHPYOPODDI-UHFFFAOYSA-N				lincs	LSM-26035;	;formula	C14H12N2O
chebi:42534				epitestosterone		epitestosterone	17alpha-hydroxyandrost-4-en-3-one	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O	InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1	epi-testosterone	288.42440	MUMGGOZAMZWBJJ-KZYORJDKSA-N	C19H28O2		chebi:47788		wikipedia	Epitestosterone;	;pdbechem	FFA;	;hmdb	HMDB00628;	;formula	C19H28O2;	;lipid_maps_instance	LMST02020051;	;cas	481-30-1;	;pmid	2532272	23263519	22956306	24333796;	;reaxys	2220727
chebi:81832				orysastrobin		391.42160	JHIPUJPTQJYEQK-ZLHHXESBSA-N	CNC(=O)C(=N\\OC)\\c1ccccc1CO\\N=C(/C)\\C(=N\\OC)\\C(\\C)=N\\OC	C18H25N5O5	InChI=1S/C18H25N5O5/c1-12(20-25-4)16(22-26-5)13(2)21-28-11-14-9-7-8-10-15(14)17(23-27-6)18(24)19-3/h7-10H,11H2,1-6H3,(H,19,24)/b20-12+,21-13+,22-16+,23-17+	(alphaE)-alpha-(methoxyimino)-2-[(3E,5E,6E)-5-(methoxyimino)-4,6-dimethyl-2,8-dioxa-3,7-diaza-3,6-nonadienyl]-N-methylbenzeneacetamide		chebi:36816	chebi:86487	chebi:29347		pesticides	orysastrobin;	;kegg	C18560;	;formula	C18H25N5O5;	;cas	248593-16-0;	;patent	AU2010277748;	;pmid	21942277;	;reaxys	11330196
chebi:8415				Prinomide		Cn1cccc1C(=O)C(C#N)C(=O)Nc1ccccc1	267.283	Prinomide	C15H13N3O2	InChI=1S/C15H13N3O2/c1-18-9-5-8-13(18)14(19)12(10-16)15(20)17-11-6-3-2-4-7-11/h2-9,12H,1H3,(H,17,20)	KBQUAIAGRLAZGP-UHFFFAOYSA-N		chebi:13248		cas	77639-66-8;	;kegg	C10958;	;formula	C15H13N3O2
chebi:114435				1-(4-methoxyphenyl)-2-(5-thiophen-2-yl-2-tetrazolyl)ethanone		InChI=1S/C14H12N4O2S/c1-20-11-6-4-10(5-7-11)12(19)9-18-16-14(15-17-18)13-3-2-8-21-13/h2-8H,9H2,1H3	300.337	AAGGUCRASUJPPN-UHFFFAOYSA-N	COC1=CC=C(C=C1)C(=O)CN2N=C(N=N2)C3=CC=CS3	C14H12N4O2S		chebi:76224		lincs	LSM-25896;	;formula	C14H12N4O2S
chebi:78408		chebi:42862		guanosine 5'-[beta,gamma-imido]triphosphate		Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)NP(O)(O)=O)[C@@H](O)[C@H]1O	5'-O-(hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)guanosine	5'-Guanylic acid, monoanhydride with imidodiphosphoric acid	Gpp(NH)p	Guanylyl imidodiphosphate	C10H17N6O13P3	GMP-Pnp	5'-guanylylimidodiphosphate	Gpp(NH)-p	UQABYHGXWYXDTK-UUOKFMHZSA-N	GMP-PNP	522.19570	InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1				wikipedia	5'-Guanylyl imidodiphosphate;	;pdbechem	GNP;	;formula	C10H17N6O13P3;	;cas	34273-04-6;	;reaxys	1201190;	;pmid	188052	3159604	3103629	1547891	1672318	166994	4607368
chebi:30423				trihydridobismuth(.1+)		trihydridobismuth(.1+)	MHGODZVRWHQISU-UHFFFAOYSA-N	InChI=1S/Bi.3H/q+1;;;	BiH3	[H][Bi+]([H])[H]	BiH3(.+)	[BiH3](.+)	bismuthaniumyl	212.00420				gmelin	430294;	;formula	BiH3
chebi:58764				(2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate		O[C@H]1C=CC=C([C@@H]1O)C([O-])=O	155.12810	INCSWYKICIYAHB-WDSKDSINSA-M	InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1/t5-,6-/m0/s1	C7H7O4	(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate	(2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoate		chebi:36059		kegg	C04171;	;formula	C7H7O4
chebi:15518		chebi:13930	chebi:22983	chebi:3296		caffeoyl-CoA		[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)c1ccc(O)c(O)c1	C30H42N7O19P3S	929.67754	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3,4-dihydroxyphenylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	QHRGJMIMHCLHRG-FUEUKBNZSA-N	InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t19-,23-,24-,25+,29-/m1/s1	Caffeoyl-CoA		chebi:17984		cas	53034-79-0;	;kegg	C00323;	;knapsack	C00007281;	;reaxys	7683288;	;formula	C30H42N7O19P3S
chebi:66871				ammonium fluoride		Fluoruro amonico	Ammonium fluorure	ammonium fluoride	37.03690	NH4F	[F-].[H][N+]([H])([H])[H]	LDDQLRUQCUTJBB-UHFFFAOYSA-N	InChI=1S/FH.H3N/h1H;1H3	FH4N	Fluorure d'ammonium				cas	12125-01-8;	;wikipedia	Ammonium_fluoride;	;reaxys	13192588;	;formula	FH4N
chebi:96144				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C16H29N5O3	InChI=1S/C16H29N5O3/c1-12-9-20(13(2)10-22)16(23)5-4-6-21-14(7-18-19-21)11-24-15(12)8-17-3/h7,12-13,15,17,22H,4-6,8-11H2,1-3H3/t12-,13-,15-/m0/s1	FOLOUAULJSJVDY-YDHLFZDLSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CNC)[C@@H](C)CO	339.434		chebi:24995		lincs	LSM-7523;	;formula	C16H29N5O3
chebi:33082				phenalene		1H-phenalene	perinaphthene	166.21850	phenalene	C1C=Cc2cccc3cccc1c23	C13H10	XDJOIMJURHQYDW-UHFFFAOYSA-N	InChI=1S/C13H10/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-8H,9H2	1H-benzonaphthene				cas	203-80-5;	;beilstein	1858040;	;gmelin	747032;	;formula	C13H10
chebi:104933				2-[[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]thio]-1-oxoethyl]amino]-3-thiophenecarboxamide		InChI=1S/C17H17N5O2S3/c1-2-10-3-5-11(6-4-10)19-16-21-22-17(27-16)26-9-13(23)20-15-12(14(18)24)7-8-25-15/h3-8H,2,9H2,1H3,(H2,18,24)(H,19,21)(H,20,23)	CCC1=CC=C(C=C1)NC2=NN=C(S2)SCC(=O)NC3=C(C=CS3)C(=O)N	C17H17N5O2S3	DHHGYSLGUFSAQY-UHFFFAOYSA-N	419.548				lincs	LSM-16296;	;formula	C17H17N5O2S3
chebi:94256				N-(2-hydroxyethyl)-3-(2,3,4-trichlorophenyl)-1H-pyrazole-5-carboxamide		C12H10Cl3N3O2	334.586	C1=CC(=C(C(=C1C2=NNC(=C2)C(=O)NCCO)Cl)Cl)Cl	NQORNRXANZIMLI-UHFFFAOYSA-N	InChI=1S/C12H10Cl3N3O2/c13-7-2-1-6(10(14)11(7)15)8-5-9(18-17-8)12(20)16-3-4-19/h1-2,5,19H,3-4H2,(H,16,20)(H,17,18)				lincs	LSM-4879;	;formula	C12H10Cl3N3O2
chebi:132055				flufenpyr		C(=O)(O)COC1=C(C=C(C(=C1)N2N=CC(=C(C2=O)C)C(F)(F)F)F)Cl	InChI=1S/C14H9ClF4N2O4/c1-6-7(14(17,18)19)4-20-21(13(6)24)10-3-11(25-5-12(22)23)8(15)2-9(10)16/h2-4H,5H2,1H3,(H,22,23)	C14H9ClF4N2O4	2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)-1(6H)-pyridazinyl]phenoxy]acetic acid	2-chloro-5-[1,6-dihydro-5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-fluorophenoxyacetic acid	{2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1(6H)-yl]phenoxy}acetic acid	WFZSZAXUALBVNX-UHFFFAOYSA-N	380.679	S-3153 acid		chebi:35618	chebi:25384		cas	188490-07-5;	;pesticides	flufenpyr;	;reaxys	15733351;	;formula	C14H9ClF4N2O4
chebi:105356				N-[4-(4-fluorophenyl)-2-thiazolyl]-4-methylbenzenesulfonamide		KAHFGBYYBYIHFU-UHFFFAOYSA-N	C16H13FN2O2S2	InChI=1S/C16H13FN2O2S2/c1-11-2-8-14(9-3-11)23(20,21)19-16-18-15(10-22-16)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,18,19)	CC1=CC=C(C=C1)S(=O)(=O)NC2=NC(=CS2)C3=CC=C(C=C3)F	348.418		chebi:35358		lincs	LSM-16719;	;formula	C16H13FN2O2S2
chebi:103141				LSM-14486		InChI=1S/C28H38N2O5/c1-19(2)17-35-28(33)29(5)15-26-20(3)14-30(21(4)16-31)27(32)25-13-9-8-12-24(25)23-11-7-6-10-22(23)18-34-26/h6-13,19-21,26,31H,14-18H2,1-5H3/t20-,21+,26+/m1/s1	BBROUNWBLSFMDY-SWYRRKHMSA-N	C28H38N2O5	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OCC(C)C)[C@@H](C)CO	482.613				lincs	LSM-14486;	;formula	C28H38N2O5
chebi:118571				N-[(2R,3R,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide		NCDVBILORYBSFZ-WWNPGLIZSA-N	COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3	472.556	C24H28N2O6S	InChI=1S/C24H28N2O6S/c1-31-19-6-9-21(10-7-19)33(29,30)25-22-11-8-20(32-23(22)16-27)14-24(28)26-13-12-17-4-2-3-5-18(17)15-26/h2-11,20,22-23,25,27H,12-16H2,1H3/t20-,22+,23-/m0/s1				lincs	LSM-30020;	;formula	C24H28N2O6S
chebi:68297				phomalevone A		KMDRWTGFZLUZEY-NEUGYGHLSA-N	(5S,5'S,10aR,10a'R)-1,1',5,5',8,8'-hexahydroxy-3,3',10a,10a'-tetramethyl-5,5',10a,10a'-tetrahydro-9H,9'H-2,2'-bixanthene-9,9'-dione	546.52140	InChI=1S/C30H26O10/c1-11-9-15-21(27(37)23-13(31)5-7-17(33)29(23,3)39-15)25(35)19(11)20-12(2)10-16-22(26(20)36)28(38)24-14(32)6-8-18(34)30(24,4)40-16/h5-10,17-18,31-36H,1-4H3/t17-,18-,29-,30-/m0/s1	Cc1cc2O[C@@]3(C)[C@@H](O)C=CC(O)=C3C(=O)c2c(O)c1-c1c(C)cc2O[C@@]3(C)[C@@H](O)C=CC(O)=C3C(=O)c2c1O	C30H26O10		chebi:51149		reaxys	21389531;	;formula	C30H26O10;	;pmid	21247198
chebi:78334				(R)-linalyl acetate		InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m0/s1	(3R)-3,7-dimethylocta-1,6-dien-3-yl acetate	UWKAYLJWKGQEPM-LBPRGKRZSA-N	196.28600	C12H20O2	(-)-linalyl acetate	CC(C)=CCC[C@@](C)(OC(C)=O)C=C		chebi:78333		kegg	C09863;	;formula	C12H20O2;	;cas	115-95-7	16509-46-9;	;reaxys	1724499;	;knapsack	C00003048;	;pmid	20420305
chebi:132761				phosphatidylethanolamine 40:6-OH		PE(40:6-OH)	269.146	phosphatidylethanolamine(40:6-OH)	PE 40:6-OH	C45H78NO9P	[C@@H](COC(=O)*)(COP(OCC[NH3+])(=O)[O-])OC(=O)*		chebi:64612		formula	C45H78NO9P
chebi:113192				3-[(4-methyl-1-piperazinyl)sulfonyl]-N-(4-phenyl-2-thiazolyl)benzamide		InChI=1S/C21H22N4O3S2/c1-24-10-12-25(13-11-24)30(27,28)18-9-5-8-17(14-18)20(26)23-21-22-19(15-29-21)16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3,(H,22,23,26)	BEEMRKUWENENAP-UHFFFAOYSA-N	CN1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4	442.557	C21H22N4O3S2		chebi:35358		lincs	LSM-24603;	;formula	C21H22N4O3S2
chebi:72292				bedaquiline		555.50500	bedaquilina	TMC207	R207910	bedaquilinum	R 207910	C32H31BrN2O2	InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1	COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12	TMC-207	TMC 207	QUIJNHUBAXPXFS-XLJNKUFUSA-N	(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenylbutan-2-ol	bedaquiline	1-(6-Bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1-yl-1-phenyl-butan-2-ol		chebi:35618	chebi:26878		wikipedia	Bedaquiline;	;kegg	C14122	D09872;	;formula	C32H31BrN2O2;	;cas	654653-93-7	843663-66-1;	;patent	WO2006067048	WO2005117875;	;pmid	18948422	22762423	22470112	21659613	20038615	22391540	22926573	23089752	22332895	22615276	22354303	21858172	22126739	22991970	22828481	22279595	21877185	22622957	19954909	22155815	23291974;	;reaxys	10733008
chebi:48305				2-aminobut-2-enoic acid		2-aminobut-2-enoic acid	[H]C(C)=C(N)C(O)=O	C4H7NO2	101.10392	InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)	PAWSVPVNIXFKOS-UHFFFAOYSA-N		chebi:83925		beilstein	1921966;	;formula	C4H7NO2
chebi:76430				(3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA(4-)		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C51H82N7O18P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,15Z,18Z,21Z,24Z)-3-hydroxytriaconta-15,18,21,24-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-coenzyme A(4-)	(R)-3-hydroxy-(15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA(4-)	InChI=1S/C51H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h8-9,11-12,14-15,17-18,37-40,44-46,50,59,62-63H,4-7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-4/b9-8-,12-11-,15-14-,18-17-/t39-,40-,44-,45-,46+,50-/m1/s1	1206.21900	YBZJYHMAYFENAR-XQDVMTGESA-J	(R)-3-OH-C30:4(omega-6)-CoA(4-)	(R)-3-hydroxy-(15Z,18Z,21Z,24Z)-triacontatetraenoyl-coenzyme A(4-)	(3R)-hydroxy-(15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA	D-3-hydroxy-(15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA(4-)		chebi:84948	chebi:57319	chebi:65102		formula	C51H82N7O18P3S
chebi:83135				(S)-penflufen		5-fluoro-1,3-dimethyl-N-{2-[(2S)-4-methylpentan-2-yl]phenyl}-1H-pyrazole-4-carboxamide	InChI=1S/C18H24FN3O/c1-11(2)10-12(3)14-8-6-7-9-15(14)20-18(23)16-13(4)21-22(5)17(16)19/h6-9,11-12H,10H2,1-5H3,(H,20,23)/t12-/m0/s1	317.40110	GOFJDXZZHFNFLV-LBPRGKRZSA-N	C18H24FN3O	CC(C)C[C@H](C)c1ccccc1NC(=O)c1c(C)nn(C)c1F		chebi:83134		reaxys	12363234;	;formula	C18H24FN3O
chebi:58560				L-alpha-glutamyl phosphate(2-)		InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/p-2/t3-/m0/s1	C5H8NO7P	225.09330	(4S)-4-ammonio-5-oxo-5-(phosphonatooxy)pentanoate	YHMNHCAJNORJNE-VKHMYHEASA-L	[NH3+][C@@H](CCC([O-])=O)C(=O)OP([O-])([O-])=O				formula	C5H8NO7P
chebi:28941		chebi:3003	chebi:25463		behenic acid		C22H44O2	docosanoic acid	340.58360	InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)	1-docosanoic acid	Docosansaeure	Docosanoic acid	docosanic acid	Docosanoate	CCCCCCCCCCCCCCCCCCCCCC(O)=O	UKMSUNONTOPOIO-UHFFFAOYSA-N	docosoic acid	CH3-[CH2]20-COOH	Heneicosansaeure	Behenic acid	n-docosanoic acid	Dokosansaeure	Behensaeure		chebi:15904	chebi:39418		cas	112-85-6;	;kegg	C08281;	;formula	C22H44O2;	;gmelin	232293;	;lipid_maps_instance	LMFA01010022;	;beilstein	1792887;	;pmid	15716582	12357383	20565070	11124748;	;knapsack	C00001211;	;reaxys	1792887
chebi:4822		chebi:296351		ergometrine		D-lysergic acid 1-hydroxymethylethylamide	ergobasine	D-lysergic acid-L-propanolamide	ergometrina	C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34	Ergometrine	C19H23N3O2	N-(2-Hydroxy-1-methylethyl)-D-(+)-lysergamide	N-[(2S)-1-hydroxypropan-2-yl]-6-methyl-9,10-didehydroergoline-8beta-carboxamide	Ergonovine	[8beta(S)]-9,10-didehydro-N-(2-hydroxy-1-methylethyl)-6-methylergoline-8-carboxamide	(6aR,9R)-7-Methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid ((S)-2-hydroxy-1-methyl-ethyl)-amide	325.40480	InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1	ergometrinum	ergometrine	N-(alpha-(hydroxymethyl)ethyl)-D-lysergamide	9,10-didehydro-N-(2-hydroxy-1-methylethyl)-6-methylergoline-8beta(S)-carboxamide	WVVSZNPYNCNODU-XTQGRXLLSA-N	ergotocine	margonovine	9,10-didehydro-N-(alpha-(hydroxymethyl)ethyl)-6-methylergoline-8-beta-carboxamide		chebi:15734	chebi:29347		wikipedia	Ergometrine;	;cas	60-79-7;	;kegg	D07905	C07543;	;formula	C19H23N3O2;	;drugbank	DB01253;	;beilstein	94902;	;patent	US2736728	US3141887	US2809920;	;reaxys	94902;	;pmid	2195299	25347567	6457611	18326144	7190615	24173606	24365208	25036782	15038775	16147681	887503	25252517;	;knapsack	C00001722;	;metacyc	CPD-14457
chebi:22894				bis(molybdopterin guanine dinucleotide)molybdenum		Mo(Dtpp-mGDP)2	SGPUIEVIARDFJO-SVGCHANLSA-J	InChI=1S/2C20H26N10O13P2S2.Mo/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;/h2*3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);/q;;+4/p-4/t2*4?,5?,6?,9-,10-,17?,18-;/m11./s1	C40H48MoN20O26P4S4	1573.02000	Nc1nc2NC3OC(COP(O)(=O)OP(O)(=O)OCC4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)C4=C(S[Mo]5(S4)SC4=C(S5)C5Nc6c(NC5OC4COP(O)(=O)OP(O)(=O)OCC4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)nc(N)[nH]c6=O)C3Nc2c(=O)[nH]1		chebi:37146		formula	C40H48MoN20O26P4S4
chebi:116277				1-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea		XEOBUSLELWJDNO-UHFFFAOYSA-N	C16H14N2O5	C1COC2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4	InChI=1S/C16H14N2O5/c19-16(18-11-2-4-13-15(8-11)23-9-22-13)17-10-1-3-12-14(7-10)21-6-5-20-12/h1-4,7-8H,5-6,9H2,(H2,17,18,19)	314.293				lincs	LSM-27733;	;formula	C16H14N2O5
chebi:5391				glucagon		His-ser-glu(nh2)-gly-thr-phe-thr-ser-asp-tyr-ser-lys-tyr-leu-asp-ser-arg-arg-ala-glu(NH2)-asp-phe-val-glu(NH2)-trp-leu-met-asp(NH2)-thr	His-Ser-Gln-Gly-Thr-Phe-Thr-Ser-Asp-Tyr-Ser-Lys-Tyr-Leu-Asp-Ser-Arg-Arg-Ala-Gln-Asp-Phe-Val-Gln-Trp-Leu-Met-Asn-Thr	glucagon	InChI=1S/C153H225N43O49S/c1-72(2)52-97(133(226)176-96(47-51-246-11)132(225)184-104(60-115(159)209)143(236)196-123(78(10)203)151(244)245)179-137(230)103(58-83-64-167-89-29-19-18-28-87(83)89)183-131(224)95(43-46-114(158)208)177-148(241)120(74(5)6)194-141(234)101(54-79-24-14-12-15-25-79)182-138(231)105(61-117(211)212)185-130(223)94(42-45-113(157)207)171-124(217)75(7)170-127(220)91(31-22-49-165-152(160)161)172-128(221)92(32-23-50-166-153(162)163)174-146(239)110(69-199)191-140(233)107(63-119(215)216)186-134(227)98(53-73(3)4)178-135(228)99(56-81-33-37-85(204)38-34-81)180-129(222)90(30-20-21-48-154)173-145(238)109(68-198)190-136(229)100(57-82-35-39-86(205)40-36-82)181-139(232)106(62-118(213)214)187-147(240)111(70-200)192-150(243)122(77(9)202)195-142(235)102(55-80-26-16-13-17-27-80)188-149(242)121(76(8)201)193-116(210)66-168-126(219)93(41-44-112(156)206)175-144(237)108(67-197)189-125(218)88(155)59-84-65-164-71-169-84/h12-19,24-29,33-40,64-65,71-78,88,90-111,120-123,167,197-205H,20-23,30-32,41-63,66-70,154-155H2,1-11H3,(H2,156,206)(H2,157,207)(H2,158,208)(H2,159,209)(H,164,169)(H,168,219)(H,170,220)(H,171,217)(H,172,221)(H,173,238)(H,174,239)(H,175,237)(H,176,226)(H,177,241)(H,178,228)(H,179,230)(H,180,222)(H,181,232)(H,182,231)(H,183,224)(H,184,225)(H,185,223)(H,186,227)(H,187,240)(H,188,242)(H,189,218)(H,190,229)(H,191,233)(H,192,243)(H,193,210)(H,194,234)(H,195,235)(H,196,236)(H,211,212)(H,213,214)(H,215,216)(H,244,245)(H4,160,161,165)(H4,162,163,166)/t75-,76+,77+,78+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-/m0/s1	CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O	glucagonum	Glucagon	Glucagone	L-histidyl-L-seryl-L-glutaminylglycyl-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-L-alpha-aspartyl-L-tyrosyl-L-seryl-L-lysyl-L-tyrosyl-L-leucyl-L-alpha-aspartyl-L-seryl-L-arginyl-L-arginyl-L-alanyl-L-glutaminyl-L-alpha-aspartyl-L-phenylalanyl-L-valyl-L-glutaminyl-L-tryptophyl-L-leucyl-L-methionyl-L-asparaginyl-L-threonine	C153H225N43O49S	HSQGTFTSDYSKYLDSRRAQDFVQWLMNT	MASNOZXLGMXCHN-ZLPAWPGGSA-N	3482.74700		chebi:25905		wikipedia	Glucagon;	;kegg	C01501	D00116;	;formula	C153H225N43O49S;	;cas	16941-32-5	9007-92-5;	;drugbank	DB00040;	;pmid	22294753	21940356	22334714	22166985	22286080	22399501	22154917	22454291	22318544	22014161	22167521	22214853	22438981	22227186;	;reaxys	13191924
chebi:91588				1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane		InChI=1S/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3	WEUCDJCFJHYFRL-UHFFFAOYSA-N	314.853	CN1CCCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	C19H23ClN2				lincs	LSM-1394;	;formula	C19H23ClN2
chebi:119136				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]urea		C18H28N6O5	CC1=C(C(=NO1)C)NC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCN3C=C(N=N3)COC	InChI=1S/C18H28N6O5/c1-11-17(12(2)29-22-11)20-18(26)19-15-5-4-14(28-16(15)9-25)6-7-24-8-13(10-27-3)21-23-24/h8,14-16,25H,4-7,9-10H2,1-3H3,(H2,19,20,26)/t14-,15-,16+/m0/s1	408.453	CAIOSQFPDHZSIB-HRCADAONSA-N				lincs	LSM-30585;	;formula	C18H28N6O5
chebi:102984				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		InChI=1S/C23H28N2O6S/c1-32(28,29)25-16-7-8-20-18(11-16)19-12-17(30-21(14-26)23(19)31-20)13-22(27)24-10-9-15-5-3-2-4-6-15/h2-8,11,17,19,21,23,25-26H,9-10,12-14H2,1H3,(H,24,27)/t17-,19-,21+,23+/m0/s1	C23H28N2O6S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCCC4=CC=CC=C4	TVZJESBMTOHXDE-VARILPKDSA-N	460.545		chebi:35358		lincs	LSM-14330;	;formula	C23H28N2O6S
chebi:623918		chebi:621961	chebi:109145		nikkomycin Z		C20H25N5O10	Nikkomycin	[H][C@@]1(O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](NC(=O)[C@@H](N)[C@H](C)[C@H](O)c1ccc(O)cn1)C(O)=O	WWJFFVUVFNBJTN-VHDFTHOZSA-N	(2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]acetic acid	Neopolyoxin C	495.44000	(2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-beta-D-allo-furanuronic acid	InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1		chebi:59668		cas	59456-70-1;	;beilstein	4303204;	;pmid	22203603	10888330	12729648	20931236	19930628	1992114	12205060;	;formula	C20H25N5O10	495.44000;	;reaxys	4303204
chebi:117948				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide		498.636	BTASCBMIIFGVQJ-ARMFNRFLSA-N	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	C27H34N2O5S	InChI=1S/C27H34N2O5S/c1-20-7-10-24(11-8-20)35(32,33)28-25-12-9-23(34-26(25)19-30)18-27(31)29-15-13-22(14-16-29)17-21-5-3-2-4-6-21/h2-12,22-23,25-26,28,30H,13-19H2,1H3/t23-,25-,26+/m1/s1				lincs	LSM-29397;	;formula	C27H34N2O5S
chebi:100208				3-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		455.548	OOHQDHOXZWVAAU-SEPYTNNBSA-N	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C25H33N3O5/c1-16-13-26-17(2)15-33-22-10-9-19(12-21(22)25(30)28(3)14-23(16)32-5)27-24(29)18-7-6-8-20(11-18)31-4/h6-12,16-17,23,26H,13-15H2,1-5H3,(H,27,29)/t16-,17-,23-/m1/s1	C25H33N3O5		chebi:24995		lincs	LSM-11585;	;formula	C25H33N3O5
chebi:97612				2,2,2-trifluoro-N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-3-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C25H33F3N4O5S/c1-17-12-32(13-19-6-5-9-29-11-19)18(2)15-37-22-10-20(30-38(34,35)16-25(26,27)28)7-8-21(22)24(33)31(3)14-23(17)36-4/h5-11,17-18,23,30H,12-16H2,1-4H3/t17-,18-,23-/m0/s1	C25H33F3N4O5S	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3	FDHKBRYHKGCIFQ-BSRJHKFKSA-N	558.616		chebi:24995		lincs	LSM-8991;	;formula	C25H33F3N4O5S
chebi:106721				1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		498.619	InChI=1S/C26H38N6O4/c1-6-9-29-26(34)30-21-7-8-23-22(10-21)25(33)31(4)15-24(35-5)18(2)13-32(19(3)16-36-23)14-20-11-27-17-28-12-20/h7-8,10-12,17-19,24H,6,9,13-16H2,1-5H3,(H2,29,30,34)/t18-,19+,24+/m0/s1	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C	LZTQTXILMDYHIK-XLNZFTOWSA-N	C26H38N6O4		chebi:24995		lincs	LSM-18078;	;formula	C26H38N6O4
chebi:117123				LSM-28572		InChI=1S/C23H23ClN4O3S/c1-12-16-11-31-23(2,3)10-15(16)17-18-19(32-20(17)26-12)21(30)28(22(27-18)25-7-8-29)14-6-4-5-13(24)9-14/h4-6,9,29H,7-8,10-11H2,1-3H3,(H,25,27)	UCPBPAMCTOWQPS-UHFFFAOYSA-N	CC1=C2COC(CC2=C3C4=C(C(=O)N(C(=N4)NCCO)C5=CC(=CC=C5)Cl)SC3=N1)(C)C	470.974	C23H23ClN4O3S				lincs	LSM-28572;	;formula	C23H23ClN4O3S
chebi:521021				4-(butylamino)benzoic acid		butyl-para-aminobenzoic acid	InChI=1S/C11H15NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)	p-(butylamino)benzoic acid	4-(butylamino)benzoic acid	4-n-butylaminobenzoic acid	C11H15NO2	YCCRFDDXAVMSLM-UHFFFAOYSA-N	193.24230	4-(N-butylamino)benzoic acid	CCCCNc1ccc(cc1)C(O)=O		chebi:33856		beilstein	2803521;	;cas	4740-24-3;	;pmid	17300161;	;formula	C11H15NO2
chebi:88882				TG(18:2(9Z,12Z)/18:1(9Z)/18:3(6Z,9Z,12Z))[iso6]		JEUSYMMQMCKJOY-YHOLSIJASA-N	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O	1-Linoleoyl-2-oleoyl-3-g-linolenoyl-glycerol	Tracylglycerol(18:2n6/18:1n9/18:3n6)	TAG(18:2w6/18:1w9/18:3w6)	TG(18:2n6/18:1n9/18:3n6)	(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate	TAG(54:6)	Tracylglycerol(18:2w6/18:1w9/18:3w6)	TG(54:6)	Tracylglycerol(54:6)	TAG(18:2n6/18:1n9/18:3n6)	TG(18:2w6/18:1w9/18:3w6)	InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-30,34,37,54H,4-15,18,21-24,31-33,35-36,38-53H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,30-27-,37-34-/t54-/m0/s1	879.387	TG(18:2/18:1/18:3)	1-Linoleoyl-2-oleoyl-3-gamma-linolenoyl-glycerol	Triacylglycerol	Tracylglycerol(18:2/18:1/18:3)	C57H98O6	Triglyceride	TAG(18:2/18:1/18:3)		chebi:17855		hmdb	HMDB10481;	;pmid	20671299;	;formula	C57H98O6
chebi:113588				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		375.463	C20H29N3O4	COTDYGDWXSSLGS-GDZNZVCISA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C20H29N3O4/c1-12-10-23(13(2)11-24)20(26)15-5-4-6-16(22-19(25)14-7-8-14)18(15)27-17(12)9-21-3/h4-6,12-14,17,21,24H,7-11H2,1-3H3,(H,22,25)/t12-,13-,17+/m0/s1				lincs	LSM-25020;	;formula	C20H29N3O4
chebi:97397				LSM-8776		InChI=1S/C31H37N3O4S/c1-6-8-21-9-7-10-23(17-21)29-28-24(20-34(27(28)15-16-35)39(37)31(2,3)4)18-26(33-29)30(36)32-19-22-11-13-25(38-5)14-12-22/h6-14,17-18,27,35H,15-16,19-20H2,1-5H3,(H,32,36)/t27-,39-/m0/s1	CC=CC1=CC=CC(=C1)C2=C3[C@@H](N(CC3=CC(=N2)C(=O)NCC4=CC=C(C=C4)OC)[S@@](=O)C(C)(C)C)CCO	CHUUKIFYUQSEQP-XGFTYPEHSA-N	547.710	C31H37N3O4S				lincs	LSM-8776;	;formula	C31H37N3O4S
chebi:42121		chebi:30410	chebi:42120		dipyrromethane cofactor		3,8-bis(2-carboxyethyl)-2,7-bis(carboxymethyl)-1-methyldipyrromethane	3-{2-[4-(2-CARBOXY-ETHYL)-3-CARBOXYMETHYL-5H-PYRROL-2-YLMETHYL]-4-CARBOXYMETHYL-5-METHYL-2H-PYRROL-3-YL}-PROPIONIC ACID	LCAXMKQKEYTFDM-UHFFFAOYSA-N	420.41324	DIPYRROMETHANE COFACTOR	Cc1[nH]c(Cc2[nH]cc(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O	3,8-bis(carboxymethyl)-9-methyldipyrromethane-2,7-dipropionic acid	3,8-bis(carboxymethyl)-9-methyl-5,10-dihydrodipyrrin-2,7-dipropionic acid	C20H24N2O8	InChI=1S/C20H24N2O8/c1-10-13(6-19(27)28)12(3-5-18(25)26)16(22-10)8-15-14(7-20(29)30)11(9-21-15)2-4-17(23)24/h9,21-22H,2-8H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)		chebi:35742		drugbank	DB04517;	;pdbechem	DPM;	;come	MOL000167;	;formula	C20H24N2O8	420.41324
chebi:66472				10alpha-hydroperoxy-guaia-1,11-diene		[H][C@@]12C[C@@H](CC[C@@](C)(OO)C1=CC[C@@H]2C)C(C)=C	WVEJIBNZNZLFEF-SFDCQRBFSA-N	236.34990	InChI=1S/C15H24O2/c1-10(2)12-7-8-15(4,17-16)14-6-5-11(3)13(14)9-12/h6,11-13,16H,1,5,7-9H2,2-4H3/t11-,12+,13-,15+/m0/s1	C15H24O2	(1S,4R,7R,8aS)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,4,5,6,7,8,8a-octahydroazulen-4-yl hydroperoxide		chebi:35924		pmid	15577255;	;formula	C15H24O2;	;reaxys	9925408
chebi:117910				N-[(2R,3S,6S)-6-[2-[[(4-chloroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]cyclohexanecarboxamide		437.961	CMUIIZXJLAYAHO-UFYCRDLUSA-N	C22H32ClN3O4	C1CCC(CC1)C(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCNC(=O)NC3=CC=C(C=C3)Cl	InChI=1S/C22H32ClN3O4/c23-16-6-8-17(9-7-16)25-22(29)24-13-12-18-10-11-19(20(14-27)30-18)26-21(28)15-4-2-1-3-5-15/h6-9,15,18-20,27H,1-5,10-14H2,(H,26,28)(H2,24,25,29)/t18-,19-,20-/m0/s1				lincs	LSM-29359;	;formula	C22H32ClN3O4
chebi:27418		chebi:542	chebi:18938		1,4-naphthoquinone		1,4-Naphthalenedione	naphthalene-1,4-dione	FRASJONUBLZVQX-UHFFFAOYSA-N	1,4-Naphthoquinone	1,4-dihydro-1,4-diketonaphthalene	alpha-naphthoquinone	p-naphthoquinone	158.15344	naphthoquinone	InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H	O=C1C=CC(=O)c2ccccc12	C10H6O2		chebi:132142		cas	130-15-4;	;beilstein	878524;	;kegg	C02617;	;gmelin	240850;	;formula	C10H6O2
chebi:87391				N-icosanoylglycinate		C22H42NO3	(icosanoylamino)acetate	CCCCCCCCCCCCCCCCCCCC(=O)NCC([O-])=O	N-arachidoylglycinate	InChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h2-20H2,1H3,(H,23,24)(H,25,26)/p-1	MUNNIYAZGQGMQR-UHFFFAOYSA-M	368.57430	N-eicosanoylglycinate		chebi:57670		pmid	12810727;	;formula	C22H42NO3
chebi:133866				(2R,3R,3aS,5S,7R,7aS)-2-(pyrimidine-2,4-dion-1(3H)-yl)-3-hydroxy-7-(phosphonooxy)hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid		U-OAP	InChI=1S/C12H15N2O11P/c15-6-1-2-14(12(19)13-6)10-7(16)9-8(24-10)4(25-26(20,21)22)3-5(23-9)11(17)18/h1-2,4-5,7-10,16H,3H2,(H,17,18)(H,13,15,19)(H2,20,21,22)/t4-,5+,7+,8-,9-,10-/m1/s1	O1[C@H]2[C@@H]([C@@H]([C@@H]1N3C(NC(C=C3)=O)=O)O)O[C@](C[C@H]2OP(=O)(O)O)([H])C(O)=O	WTDSQKAXEGRZEA-SDUMUPIASA-N	394.229	Uracil octosyl acid 5'-phosphate	C12H15N2O11P				pmid	27642865;	;formula	C12H15N2O11P;	;pubchem	316957103
chebi:61375				ferric-vibriobactin		[(4S,5R)-N-(3-{[2,3-di(hydroxy-kappaO)benzoyl]amino}propyl)-2-[2,3-di(hydroxy-kappaO)phenyl]-N-{3-[({(4R,5S)-2-[2,3-di(hydroxy-kappaO)phenyl]-5-methyl-4,5-dihydro-1,3-oxazol-4-yl}carbonyl)amino]propyl}-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamidato(6-)]ferrate(3-)	ferrivibriobactin	fe-vibriobactin	755.50800	XCZXQZJLNMPXIV-VBIAIPROSA-H	C35H33FeN5O11	[H][C@@]12N=C(O[C@H]1C)c1cccc3[O-][Fe+3]456([O-]c7cccc(C(=O)NCCCN(CCCNC2=O)C(=O)[C@@]2([H])N=C(O[C@@H]2C)c2cccc([O-]4)c2[O-]5)c7[O-]6)[O-]c13	ferric vibriobactin	InChI=1S/C35H39N5O11.Fe/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46;/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48);/q;+3/p-6/t18-,19+,26+,27-;/m0./s1				formula	C35H33FeN5O11
chebi:44715		chebi:38479	chebi:44710		(R)-octopamine		QHGUCRYDKWKLMG-QMMMGPOBSA-N	153.17848	C8H11NO2	Octopamine	p-Hydroxyphenylethanolamine	4-[(1R)-2-amino-1-hydroxyethyl]phenol	NC[C@H](O)c1ccc(O)cc1	InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1	4-(2R-AMINO-1-HYDROXYETHYL)PHENOL		chebi:17134		beilstein	4741840	3198352;	;pdbechem	OTR;	;kegg	C04227;	;formula	153.17848	C8H11NO2;	;cas	104-14-3;	;knapsack	C00001425
chebi:122819				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CCC)C)OC)C	C24H39N3O4	433.585	InChI=1S/C24H39N3O4/c1-7-9-23(28)25-19-10-11-20-21(13-19)31-16-18(4)27(12-8-2)14-17(3)22(30-6)15-26(5)24(20)29/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,25,28)/t17-,18+,22-/m0/s1	CBWRNOSECAFSLQ-SVMVAKDDSA-N		chebi:24995		lincs	LSM-34262;	;formula	C24H39N3O4
chebi:94367				5-O-[(3R)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate		505.563	VATGWEZOSFWWCV-SKWHODKYSA-N	CC1=NC(=C([C@@H](C1C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)O[C@@H]3CCCN(C3)CC4=CC=CC=C4)C	InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23-24,26H,8,13-14,16-17H2,1-3H3/t23-,24?,26-/m1/s1	C28H31N3O6				lincs	LSM-5033;	;formula	C28H31N3O6
chebi:121715				3-phenyl-1-[4-(2-pyridinyl)-1-piperazinyl]-1-propanone		C18H21N3O	InChI=1S/C18H21N3O/c22-18(10-9-16-6-2-1-3-7-16)21-14-12-20(13-15-21)17-8-4-5-11-19-17/h1-8,11H,9-10,12-15H2	JETNPWIMHULIBO-UHFFFAOYSA-N	C1CN(CCN1C2=CC=CC=N2)C(=O)CCC3=CC=CC=C3	295.380				lincs	LSM-33158;	;formula	C18H21N3O
chebi:113408				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C24H37N5O3/c1-18-8-5-6-9-21(18)13-27(4)15-23-19(2)12-29(20(3)16-30)24(31)10-7-11-28-14-22(17-32-23)25-26-28/h5-6,8-9,14,19-20,23,30H,7,10-13,15-17H2,1-4H3/t19-,20-,23+/m1/s1	C24H37N5O3	443.583	RZJYZFKNZOCSJO-VIZSFHNOSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-24818;	;formula	C24H37N5O3
chebi:50416				D-glucose 3-phosphate		3-O-phosphono-D-glucose	D-glucose 3-(dihydrogen phosphate)	C6H13O9P		chebi:21006		formula	C6H13O9P
chebi:95015				4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]-1-piperidinecarboxylic acid (4-nitrophenyl) ester		InChI=1S/C27H24N2O9/c30-26(38-21-5-3-20(4-6-21)29(32)33)28-11-9-17(10-12-28)27(31,18-1-7-22-24(13-18)36-15-34-22)19-2-8-23-25(14-19)37-16-35-23/h1-8,13-14,17,31H,9-12,15-16H2	SEGYOKHGGFKMCX-UHFFFAOYSA-N	520.488	C27H24N2O9	C1CN(CCC1C(C2=CC3=C(C=C2)OCO3)(C4=CC5=C(C=C4)OCO5)O)C(=O)OC6=CC=C(C=C6)[N+](=O)[O-]				lincs	LSM-6246;	;formula	C27H24N2O9
chebi:105413				N-[3-(4-bromophenyl)prop-2-enylideneamino]-1,3-benzothiazol-2-amine		358.257	VZVXFHISDRFKJW-UHFFFAOYSA-N	C1=CC=C2C(=C1)N=C(S2)NN=CC=CC3=CC=C(C=C3)Br	InChI=1S/C16H12BrN3S/c17-13-9-7-12(8-10-13)4-3-11-18-20-16-19-14-5-1-2-6-15(14)21-16/h1-11H,(H,19,20)	C16H12BrN3S				lincs	LSM-16776;	;formula	C16H12BrN3S
chebi:128067				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea		KDESAJYWMFBWRH-SYZUXVNWSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@@H](C)CO	C31H38N4O7S	610.723	InChI=1S/C31H38N4O7S/c1-20-6-13-26(14-7-20)43(39,40)34(4)18-29-21(2)17-35(22(3)19-36)30(37)27-16-24(10-15-28(27)42-29)33-31(38)32-23-8-11-25(41-5)12-9-23/h6-16,21-22,29,36H,17-19H2,1-5H3,(H2,32,33,38)/t21-,22-,29-/m0/s1		chebi:35358		lincs	LSM-39623;	;formula	C31H38N4O7S
chebi:75467				6-O-sinapoylhexose				chebi:36087		formula	
chebi:63767				1,2-distearoyl-3-alpha-D-galactosyl-sn-glycerol		CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC	1,2-di-O-octadecanoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol	InChI=1S/C45H86O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-46,49-51H,3-37H2,1-2H3/t38-,39-,42+,43+,44-,45+/m1/s1	1,2-di-O-stearoyl-3-O-(alpha-D-galactosyl)-sn-glycerol	DCLTVZLYPPIIID-NSUKNWFJSA-N	1,2-dioctadecanoyl-3-alpha-D-galactosyl-sn-glycerol	3-O-alpha-D-Galp-1,2-di-O-Ste-sn-GRO	1,2-di-O-stearoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol	787.15830	1,2-di-O-octadecanoyl-3-O-(alpha-D-galactosyl)-sn-glycerol	(2S)-3-(alpha-D-galactopyranosyloxy)propane-1,2-diyl dioctadecanoate	C45H86O10		chebi:63751		reaxys	15476286;	;formula	C45H86O10;	;pmid	21601180
chebi:27989		chebi:1680	chebi:19987	chebi:11752		cis-dodec-3-enoyl-CoA		XEMIVMKTVGRFTD-REDSNERGSA-N	InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b12-11-/t22-,26-,27-,28+,32-/m1/s1	3-cis-Dodecenoyl-CoA	(3Z)-Dodecenoyl-CoA	947.82200	CCCCCCCC\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(3Z)-Dodec-3-enoyl-CoA	3-cis-Dodecenoyl coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-dodec-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C33H56N7O17P3S		chebi:51006		kegg	C02944;	;formula	C33H56N7O17P3S
chebi:78787				dithiocarbamic acids		dithiocarbamic acid	SC(=S)N([*])[*]	CHNS2R2				formula	CHNS2R2
chebi:4353				Decursin		InChI=1S/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/t16-/m0/s1	328.360	CC(C)=CC(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C	Decursin	CUKSFECWKQBVED-INIZCTEOSA-N	C19H20O5				cas	5928-25-6;	;kegg	C09258;	;knapsack	C00002465;	;formula	C19H20O5
chebi:27902		chebi:9474	chebi:26894	chebi:45729		tetracycline		OFVLGDICTFRJMM-WESIUVDSSA-N	InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1	Achromycin	tetracycline	(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide	Deschlorobiomycin	Tetracycline	Tsiklomitsin	Anhydrotetracycline	(4S,4aS,5aS,12aS)-4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide	tetracyclinum	Tetracyclin	Tetrazyklin	[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C	TETRACYCLINE	C22H24N2O8	Abramycin	444.43460	Liquamycin				wikipedia	Tetracycline;	;pdbechem	TAC;	;kegg	D00201	C06570;	;formula	C22H24N2O8;	;cas	60-54-8;	;patent	US2886595	US2699054	US3005023	US3019173	US2712517	US3301899;	;metacyc	CPD0-1414;	;pmid	14585720	17251127	18406588	11061623	17260506	26876942	1650428	11550419	18326855	19112759	16443056	25286144	11744940	15825421	19136803	15913752	19032078	12934399	16749547;	;beilstein	2230417;	;gmelin	1103368;	;drugbank	DB00759;	;reaxys	2230417
chebi:76333				(S)-3-hydroxyoctanedioyl-CoA(5-)		(3S)-hydroxyoctanedioyl-CoA	(S)-3-hydroxyoctanedioyl-coenzyme A(5-)	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-7-carboxylato-3-hydroxyheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	C29H43N7O20P3S	(S)-3-OH-octanedioyl-CoA(5-)	CYUBPHQYPCCGFQ-HZHINSRMSA-I	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCC([O-])=O	934.67300	InChI=1S/C29H48N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h14-17,22-24,28,37,42-43H,3-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-5/t16-,17+,22+,23+,24-,28+/m0/s1				formula	C29H43N7O20P3S
chebi:84263				1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)		C41H80O16P2	InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)40(37(45)39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/t33-,36-,37+,38-,39-,40+,41+/m1/s1	PIP[4'](16:0/16:0)	(2R)-3-[(hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propane-1,2-diyl dihexadecanoate	891.01180	1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	UJVUMTUBMCYKBK-JULCEDCESA-N		chebi:17526		reaxys	5218059;	;formula	C41H80O16P2
chebi:76198				loxoprofen sodium		loxoprofen sodium salt	InChI=1S/C15H18O3.Na/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;/h5-8,10,13H,2-4,9H2,1H3,(H,17,18);/q;+1/p-1	C15H17NaO3	sodium 2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoate	[Na+].CC(C([O-])=O)c1ccc(CC2CCCC2=O)cc1	268.28340	WORCCYVLMMTGFR-UHFFFAOYSA-M				wikipedia	Loxoprofen;	;reaxys	5686164;	;formula	C15H17NaO3
chebi:63924				riddelliine		InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1	Riddelline	SVCNNZDUGWLODJ-RAYFHMIRSA-N	18-Hydroxyseneciphylline	(15Z)-12,18-dihydroxy-13,19-didehydrosenecionan-11,16-dione	C18H23NO6	[H][C@@]12[C@H]3CCN1CC=C2COC(=O)[C@@](O)(CO)C(=C)C\\C(=C\\C)C(=O)O3	Riddeliin	349.37830	Riddeliine		chebi:25106		wikipedia	Riddelliine;	;kegg	C10375;	;formula	C18H23NO6;	;cas	23246-96-0;	;pmid	14580895	20737008	2083039	20078085	11170513	18842697	21170807	3507253	19412857	1949039	12140173	21976715	21822322;	;knapsack	C00002110;	;reaxys	1042830
chebi:39946				(2R)-1-(dimethylamino)-3-\{4-[(6-\{[2-fluoro-5-(trifluoromethyl)phenyl]amino\}pyrimidin-4-yl)amino]phenoxy\}propan-2-ol		C22H23F4N5O2	(2R)-1-(dimethylamino)-3-{4-[(6-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol	InChI=1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/t16-/m1/s1	[H]O[C@@]([H])(C([H])([H])Oc1c([H])c([H])c(N([H])c2nc([H])nc(N([H])c3c([H])c(c([H])c([H])c3F)C(F)(F)F)c2[H])c([H])c1[H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]	465.44413	OSCWQKTUILTARV-MRXNPFEDSA-N				pdbechem	3FP;	;formula	C22H23F4N5O2
chebi:123278				5-[(5-bromo-1H-indol-3-yl)methylidene]-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]thiazolidine-2,4-dione		InChI=1S/C18H16BrN3O3S/c19-12-3-4-14-13(8-12)11(9-20-14)7-15-17(24)22(18(25)26-15)10-16(23)21-5-1-2-6-21/h3-4,7-9,20H,1-2,5-6,10H2	GUBVZTSCOCHZJU-UHFFFAOYSA-N	C1CCN(C1)C(=O)CN2C(=O)C(=CC3=CNC4=C3C=C(C=C4)Br)SC2=O	C18H16BrN3O3S	434.308				lincs	LSM-34720;	;formula	C18H16BrN3O3S
chebi:108980				1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-pyrazolecarboxylic acid ethyl ester		CCOC(=O)C1=NN(C=C1O)C2=CC3=C(C=C2)OCO3	276.245	InChI=1S/C13H12N2O5/c1-2-18-13(17)12-9(16)6-15(14-12)8-3-4-10-11(5-8)20-7-19-10/h3-6,16H,2,7H2,1H3	PQZHKRLGLHSPRV-UHFFFAOYSA-N	C13H12N2O5				lincs	LSM-20378;	;formula	C13H12N2O5
chebi:129185				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		BPRBOEBHCISTIC-NCXXJVAISA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO	InChI=1S/C36H46N4O5/c1-26-22-40(27(2)25-41)36(43)32-21-31(37-35(42)15-16-39-17-19-44-20-18-39)13-14-33(32)45-34(26)24-38(3)23-28-9-11-30(12-10-28)29-7-5-4-6-8-29/h4-14,21,26-27,34,41H,15-20,22-25H2,1-3H3,(H,37,42)/t26-,27-,34+/m1/s1	614.776	C36H46N4O5				lincs	LSM-40736;	;formula	C36H46N4O5
chebi:82308				N,N'-Diacetylbenzidine		CZVHCFKUXGRABC-UHFFFAOYSA-N	CC(=O)Nc1ccc(cc1)-c1ccc(NC(C)=O)cc1	4,4'-Diacetylbenzidine	C16H16N2O2	268.31040	InChI=1S/C16H16N2O2/c1-11(19)17-15-7-3-13(4-8-15)14-5-9-16(10-6-14)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20)				cas	613-35-4;	;kegg	C19217;	;formula	C16H16N2O2
chebi:114025				(2S)-2-[(4S,5R)-8-bromo-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C19H29BrN2O4S/c1-13-9-22(14(2)12-23)27(24,25)19-7-6-16(20)8-17(19)26-18(13)11-21(3)10-15-4-5-15/h6-8,13-15,18,23H,4-5,9-12H2,1-3H3/t13-,14-,18-/m0/s1	C19H29BrN2O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)CC3CC3)[C@@H](C)CO	NQKVBKPKEYEFNC-DEYYWGMASA-N	461.415		chebi:35618		lincs	LSM-25457;	;formula	C19H29BrN2O4S
chebi:90307				beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		[C@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O[C@@H]3O[C@@H]([C@H](O)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@@H](NC(=O)C)[C@H](O[C@@H]5[C@H]([C@H](O[C@H]6[C@@H]([C@H]([C@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(*)=O)O[C@@H]6CO)O)O)O[C@@H]([C@@H]5O)CO)O)O[C@@H]4CO)O[C@@H]7O[C@H]([C@H]([C@H]([C@@H]7O)O)O)C	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	C65H112N3O37R	1527.585	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine		chebi:90358		pmid	7721776;	;formula	C65H112N3O37R
chebi:32016				pirfenidone		Esbriet	AMR 69	pirfenidona	5-methyl-1-phenylpyridin-2(1H)-one	InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3	pirfenidone	185.22180	C12H11NO	Cc1ccc(=O)n(c1)-c1ccccc1	pirfenidonum	AMR-69	ISWRGOKTTBVCFA-UHFFFAOYSA-N				wikipedia	Pirfenidone;	;beilstein	1526549;	;lincs	LSM-4190;	;kegg	D01583;	;formula	C12H11NO;	;cas	53179-13-8;	;pmid	25726556	25542603	25593606	25727967	25691376	25432946	25639750	25459156	25678074	25596380	25738437	25624597	25604027;	;reaxys	1526549
chebi:23073				glycopentaosylceramide				chebi:36520		formula	
chebi:115898				4-fluoro-N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C	457.539	GLKVRACLSULUNI-YGKZAACZSA-N	C25H32FN3O4	InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-11-10-20(27-24(30)18-6-8-19(26)9-7-18)12-21(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23+/m0/s1		chebi:24995		lincs	LSM-27355;	;formula	C25H32FN3O4
chebi:125505				5-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzenesulfonamide		IKXOJNAQUMCNNJ-UHFFFAOYSA-N	CCC1=C(C=C(C=C1)S(=O)(=O)C2=CC=CC=C2)S(=O)(=O)NCCC3=CC(=C(C=C3)OC)OC	C24H27NO6S2	489.607	InChI=1S/C24H27NO6S2/c1-4-19-11-12-21(32(26,27)20-8-6-5-7-9-20)17-24(19)33(28,29)25-15-14-18-10-13-22(30-2)23(16-18)31-3/h5-13,16-17,25H,4,14-15H2,1-3H3		chebi:35358		lincs	LSM-37010;	;formula	C24H27NO6S2
chebi:33029				tetracarbonylchromate(4-)		164.03650	LRYJBICFSWTMQV-UHFFFAOYSA-N	C4CrO4	InChI=1S/4CO.Cr/c4*1-2;/q;;;;-4	[Cr(CO)4](4-)	[O]#C[Cr-4](C#[O])(C#[O])C#[O]	tetracarbonylchromate(4-)	tetracarbonylchromate(-IV)				gmelin	1242881;	;molbase	364;	;formula	C4CrO4
chebi:34509				9-Fluoro-11beta,21-dihydroxy-16alpha,17-(isopropylidenedioxy)pregn-4-ene-3,20-dione		CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO	11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoropregn-4-ene-3,20-dione	436.515	InChI=1S/C24H33FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h9,15-17,19,26,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1	TZFZVQNBXVBQDC-JNQJZLCISA-N	C24H33FO6	9-Fluoro-11beta,21-dihydroxy-16alpha,17-(isopropylidenedioxy)pregn-4-ene-3,20-dione				cas	1524-86-3;	;kegg	C14664;	;formula	C24H33FO6
chebi:96800				3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C25H36N6O6	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)N=N2)[C@@H](C)CO	InChI=1S/C25H36N6O6/c1-17-12-31(18(2)15-32)24(33)5-4-8-30-13-20(27-28-30)16-37-23(17)14-29(3)25(34)26-19-6-7-21-22(11-19)36-10-9-35-21/h6-7,11,13,17-18,23,32H,4-5,8-10,12,14-16H2,1-3H3,(H,26,34)/t17-,18-,23-/m0/s1	516.591	BKRQCUCZQROLSQ-BSRJHKFKSA-N		chebi:24995		lincs	LSM-8179;	;formula	C25H36N6O6
chebi:60100				alanyl poly(glycerol phosphate)(1-)		alanyl poly(glycerol phosphate) anions	alanyl poly(glycerol phosphate)	HO(C6H12NO6P)n	alanyl poly(glycerol phosphate) anion				formula	HO(C6H12NO6P)n
chebi:93093				5-amino-3-(1-naphthalenylmethyl)-1-propan-2-yl-4-pyrazolecarbonitrile		290.363	CC(C)N1C(=C(C(=N1)CC2=CC=CC3=CC=CC=C32)C#N)N	C18H18N4	InChI=1S/C18H18N4/c1-12(2)22-18(20)16(11-19)17(21-22)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,12H,10,20H2,1-2H3	YKMWDVAUYOVPIK-UHFFFAOYSA-N				lincs	LSM-3392;	;formula	C18H18N4
chebi:124543				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		GJSCVGWEXUPFQW-JZKQVHKSSA-N	InChI=1S/C23H33N5O5/c1-13-11-28(14(2)12-29)21(30)9-17-8-18(6-7-19(17)32-20(13)10-24-5)25-23(31)26-22-15(3)27-33-16(22)4/h6-8,13-14,20,24,29H,9-12H2,1-5H3,(H2,25,26,31)/t13-,14-,20+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CNC)[C@H](C)CO	459.540	C23H33N5O5		chebi:35618		lincs	LSM-35985;	;formula	C23H33N5O5
chebi:5636				Helenien		C72H116O4	CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@H]2C(C)=C[C@@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1	Xantofyl palmitate	YHGJHDJZIOYZIR-URPSFYETSA-N	1045.692	Helenien	InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66+,67-/m0/s1				cas	547-17-1;	;kegg	D01031	C08597;	;knapsack	C00003774;	;formula	C72H116O4
chebi:11594				2-coumarate		[H]C(=Cc1ccccc1O)C([O-])=O	InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1	PMOWTIHVNWZYFI-UHFFFAOYSA-M	3-(2-hydroxyphenyl)prop-2-enoate	163.15008	C9H7O3	3-(2-hydroxyphenyl)acrylate		chebi:23399		beilstein	7022193;	;gmelin	1146630;	;formula	C9H7O3
chebi:93983				2-[[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]thio]acetic acid		377.384	C15H18F3N3O3S	C1CN(CCN(C1)C(=O)CSCC(=O)O)C2=NC=C(C=C2)C(F)(F)F	InChI=1S/C15H18F3N3O3S/c16-15(17,18)11-2-3-12(19-8-11)20-4-1-5-21(7-6-20)13(22)9-25-10-14(23)24/h2-3,8H,1,4-7,9-10H2,(H,23,24)	SUQZYBOGKWUFKQ-UHFFFAOYSA-N		chebi:23665		lincs	LSM-4568;	;formula	C15H18F3N3O3S
chebi:34619				Cetiedil		Cetiedil	InChI=1S/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2	MMNICIJVQJJHHF-UHFFFAOYSA-N	C20H31NO2S	349.532	O=C(OCCN1CCCCCC1)C(C1CCCCC1)c1ccsc1				cas	14176-10-4;	;kegg	C13786;	;formula	C20H31NO2S
chebi:16543		chebi:7368	chebi:40771	chebi:12634	chebi:21814		N(2)-acetyl-L-ornithine		JRLGPAXAGHMNOL-LURJTMIESA-N	InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1	N(2)-acetyl-L-ornithine	N2-Acetyl-L-ornithine	C7H14N2O3	174.19774	(2S)-2-acetamido-5-aminopentanoic acid	N-Acetylornithine	CC(=O)N[C@@H](CCCN)C(O)=O		chebi:86496		beilstein	1725555;	;pdbechem	AOR;	;kegg	C00437;	;hmdb	HMDB03357;	;formula	C7H14N2O3;	;cas	6205-08-9;	;reaxys	1725555;	;ecmdb	ECMDB03357;	;pmid	22016985	19561621	21890434
chebi:8036				Pfaffic acid		440.659	AXDBORJNOUXIBC-FZVIGMKHSA-N	Pfaffic acid	C[C@@]12CC[C@]3([C@@H](C1)C1=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]1(C)C[C@@H]23)C(O)=O	C29H44O3	InChI=1S/C29H44O3/c1-24(2)19-9-12-27(5)20(26(19,4)11-10-22(24)30)8-7-17-18-15-25(3)13-14-29(18,23(31)32)21(25)16-28(17,27)6/h7,18-22,30H,8-16H2,1-6H3,(H,31,32)/t18-,19-,20+,21-,22-,25+,26-,27+,28+,29+/m0/s1				cas	86432-14-6;	;kegg	C08965;	;knapsack	C00003539;	;formula	C29H44O3
chebi:32272				Tulobuterol hydrochloride		C12H19ClNO.Cl	RSLNRVYIRDVHLY-UHFFFAOYSA-N	Tulobuterol hydrochloride	Cl.CC(C)(C)NCC(O)c1ccccc1Cl	InChI=1S/C12H18ClNO.ClH/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13;/h4-7,11,14-15H,8H2,1-3H3;1H	264.192				cas	56776-01-3;	;kegg	D01362	C12798;	;formula	C12H19ClNO.Cl
chebi:103223				2-[(3S,6aS,8R,10aS)-1-(3-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-pyrimidinylmethyl)acetamide		FPMJOPUHYZGMQU-IZZBFERCSA-N	494.538	InChI=1S/C22H27FN4O6S/c23-15-2-1-3-19(8-15)34(30,31)27-11-17(28)12-32-13-21-20(27)5-4-18(33-21)9-22(29)25-10-16-6-7-24-14-26-16/h1-3,6-8,14,17-18,20-21,28H,4-5,9-13H2,(H,25,29)/t17-,18+,20-,21+/m0/s1	C22H27FN4O6S	C1C[C@H]2[C@@H](COC[C@H](CN2S(=O)(=O)C3=CC=CC(=C3)F)O)O[C@H]1CC(=O)NCC4=NC=NC=C4		chebi:35358		lincs	LSM-14567;	;formula	C22H27FN4O6S
chebi:59691				(S)-cyclopentolate hydrochloride		C17H26ClNO3	RHKZVMUBMXGOLL-XFULWGLBSA-N	327.84600	2-(dimethylamino)ethyl (2S)-(1-hydroxycyclopentyl)(phenyl)ethanoate hydrochloride	(S)-cyclopentolate HCl	Cl.CN(C)CCOC(=O)[C@@H](c1ccccc1)C1(O)CCCC1	InChI=1S/C17H25NO3.ClH/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17;/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3;1H/t15-;/m1./s1				drugbank	DB00979;	;formula	C17H26ClNO3
chebi:33886				glucuronic acids				chebi:24592		formula	
chebi:25072				lombricine		C6H15N4O6P	270.18030	InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)	NC(COP(O)(=O)OCCNC(N)=N)C(O)=O	O-[(2-carbamimidamidoethoxy)(hydroxy)phosphoryl]serine	GSDBGCKBBJVPNC-UHFFFAOYSA-N				pmid	13632801	14439305	22705027	1909513;	;formula	C6H15N4O6P;	;reaxys	1729503
chebi:81475				N-Desmethylzolmitriptan		C15H19N3O2	InChI=1S/C15H19N3O2/c1-16-5-4-11-8-17-14-3-2-10(7-13(11)14)6-12-9-20-15(19)18-12/h2-3,7-8,12,16-17H,4-6,9H2,1H3,(H,18,19)/t12-/m1/s1	273.33030	CNCCc1c[nH]c2ccc(C[C@@H]3COC(=O)N3)cc12	QGGCHSMZXKNGCK-GFCCVEGCSA-N	183C91				cas	139264-35-0;	;kegg	C18056;	;formula	C15H19N3O2
chebi:39827		chebi:38125	chebi:39820		fumaraldehyde		(2E)-but-2-enedial	JGEMYUOFGVHXKV-OWOJBTEDSA-N	BUT-2-ENEDIAL	InChI=1S/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1+	84.07336	C4H4O2	[H]C(=O)\\C=C\\C([H])=O		chebi:38123		cas	2363-83-9;	;beilstein	1719541;	;pdbechem	2FU;	;formula	C4H4O2	84.07336
chebi:36048				arsanilate(1-)		hydrogen (4-aminophenyl)arsonate	Nc1ccc(cc1)[As](O)([O-])=O	216.04632	C6H7AsNO3	XKNKHVGWJDPIRJ-UHFFFAOYSA-M	InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)/p-1				gmelin	327879;	;formula	C6H7AsNO3
chebi:81417				trans-Lachnophyllol		UVYOXYJPADNJRE-CMDGGOBGSA-N	C10H12O	148.20170	InChI=1S/C10H12O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-3,10H2,1H3/b9-8+	CCCC#CC#C\\C=C\\CO		chebi:2571		cas	23180-62-3;	;kegg	C17965;	;formula	C10H12O
chebi:129137				3-[4-[(8R,9S,10R)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		SUWVCNKGBWKVIR-SDHOMARFSA-N	C27H34F3N3O2	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)CCC(F)(F)F	489.574	InChI=1S/C27H34F3N3O2/c1-31(2)26(35)22-7-5-6-21(16-22)19-8-10-20(11-9-19)25-23-17-32(15-12-27(28,29)30)13-3-4-14-33(23)24(25)18-34/h5-11,16,23-25,34H,3-4,12-15,17-18H2,1-2H3/t23-,24-,25-/m0/s1				lincs	LSM-40688;	;formula	C27H34F3N3O2
chebi:94064				5-(diethylsulfamoyl)-3-hydroxy-2-naphthalenecarboxylic acid		CCN(CC)S(=O)(=O)C1=CC=CC2=CC(=C(C=C21)O)C(=O)O	DJLPAJSKAPXAHV-UHFFFAOYSA-N	C15H17NO5S	323.366	InChI=1S/C15H17NO5S/c1-3-16(4-2)22(20,21)14-7-5-6-10-8-12(15(18)19)13(17)9-11(10)14/h5-9,17H,3-4H2,1-2H3,(H,18,19)				lincs	LSM-4666;	;formula	C15H17NO5S
chebi:122055				1-(4-methoxyphenyl)-1-methyl-3-(1-methyl-5-benzotriazolyl)urea		C16H17N5O2	XVMYWSXJMUXOAC-UHFFFAOYSA-N	311.339	InChI=1S/C16H17N5O2/c1-20(12-5-7-13(23-3)8-6-12)16(22)17-11-4-9-15-14(10-11)18-19-21(15)2/h4-10H,1-3H3,(H,17,22)	CN1C2=C(C=C(C=C2)NC(=O)N(C)C3=CC=C(C=C3)OC)N=N1				lincs	LSM-33498;	;formula	C16H17N5O2
chebi:20689				6-O-methylguanine		O-(6)-Methylguanine	6-methoxy-7H-purin-2-amine	O(6)-methylguanine	165.15270	C6H7N5O	BXJHWYVXLGLDMZ-UHFFFAOYSA-N	2-Amino-6-methoxypurine	InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)	COc1nc(N)nc2nc[nH]c12	6-Methoxy-1H-purine-2-amine	6-Methoxyguanine				wikipedia	6-O-Methylguanine;	;cas	20535-83-5;	;pmid	2271591	22185597	15239064	1474583;	;formula	C6H7N5O;	;reaxys	5334996
chebi:110233				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		CN1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	UJBMHCLCDUZLRI-GOSIJUEPSA-N	443.537	InChI=1S/C24H33N3O5/c1-26-6-8-27(9-7-26)23(30)13-17-12-19-18-11-16(25-22(29)10-15-2-3-15)4-5-20(18)32-24(19)21(14-28)31-17/h4-5,11,15,17,19,21,24,28H,2-3,6-10,12-14H2,1H3,(H,25,29)/t17-,19-,21+,24+/m1/s1	C24H33N3O5				lincs	LSM-21682;	;formula	C24H33N3O5
chebi:133799				14-HPDoPE(n-6)(1-)		14-hydroperoxy-(4Z,7Z,10Z,12E,16Z)-docosapentaenoate	14-HPDPA(n-6)(1-)	361.496	14-hydroperoxy-(4Z,7Z,10Z,12E,16Z)-docosapentaenoate(1-)	InChI=1S/C22H34O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h6-7,10-16,19,21,25H,2-5,8-9,17-18,20H2,1H3,(H,23,24)/p-1/b7-6-,13-10-,14-11-,15-12-,19-16+	UFJZZVIIOQTESD-OTAJNUQNSA-M	[O-]C(CC/C=C\\C/C=C\\C/C=C\\C=C\\C(C/C=C\\CCCCC)OO)=O	C22H33O4		chebi:131864		pmid	19324874;	;formula	C22H33O4
chebi:129821				4-[[[(2R,3R)-8-[[cyclopropyl(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C28H35N3O6	KUULAZFVSMPUFO-UZEJHQAJSA-N	InChI=1S/C28H35N3O6/c1-17-13-31(18(2)16-32)27(34)23-12-22(29-26(33)20-8-9-20)10-11-24(23)37-25(17)15-30(3)14-19-4-6-21(7-5-19)28(35)36/h4-7,10-12,17-18,20,25,32H,8-9,13-16H2,1-3H3,(H,29,33)(H,35,36)/t17-,18+,25+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	509.595		chebi:22723		lincs	LSM-41372;	;formula	C28H35N3O6
chebi:102998				LSM-14344		C25H35N3O6	YDHXSWOLXDIZHC-NHYSTBNRSA-N	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21-,22+,23-/m1/s1	C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC	473.563		chebi:24995		lincs	LSM-14344;	;formula	C25H35N3O6
chebi:71398				beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		GlcNAcbeta1-4Galbeta1-4GlcNAcbeta	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	QKUOCJMMCKELLD-FVWDWMNTSA-N	N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	586.54090	InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)18(9(4-26)36-20(11)35)40-22-17(34)16(33)19(10(5-27)38-22)39-21-12(24-7(2)29)14(31)13(30)8(3-25)37-21/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21+,22+/m1/s1	C22H38N2O16	beta-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc				pmid	19443021;	;formula	C22H38N2O16
chebi:28217		chebi:22217	chebi:2442		acrylonitrile		InChI=1S/C3H3N/c1-2-3-4/h2H,1H2	C=CC#N	Acrylsaeurenitril	53.06260	Vinyl cyanide	Propenenitrile	nitrile acrylique	cyanure de vinyle	C3H3N	NLHHRLWOUZZQLW-UHFFFAOYSA-N	2-propenenitrile	acrylonitrile	Acrylnitril	Acrylonitrile		chebi:80291		cas	107-13-1;	;kegg	C01998;	;formula	C3H3N;	;um-bbd_compid	c0148;	;beilstein	605310;	;pmid	12075111	24248151;	;reaxys	605310
chebi:78385				1-palmityl-2-acetyl-sn-glycero-3-phosphate(2-)		PA O-16:0/2:0(2-)	1-O-palmityl-2-acetyl-sn-glycero-3-phosphate(2-)	1-O-hexadecyl-2-acetyl-sn-glycero-3-phosphate	LFXXHOKHXNWYDX-OAQYLSRUSA-L	1-hexadecyl-2-acetyl-sn-glycero-3-phosphate(2-)	InChI=1S/C21H43O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-18-21(28-20(2)22)19-27-29(23,24)25/h21H,3-19H2,1-2H3,(H2,23,24,25)/p-2/t21-/m1/s1	(2R)-2-acetoxy-3-(hexadecyloxy)propyl phosphate	1-O-hexadecyl-2-acetyl-sn-glycero-3-phosphate(2-)	436.52090	C21H41O7P	CCCCCCCCCCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(C)=O		chebi:73332		formula	C21H41O7P
chebi:17161		chebi:21952	chebi:7682	chebi:12713		O-demethylpuromycin		457.48326	CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]1O	NVZJDPXVSWFFJJ-YXDKPKCJSA-N	C21H27N7O5	InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/t13-,14+,15+,17+,21+/m0/s1	O-Demethylpuromycin	3'-deoxy-N,N-dimethyl-3'-(L-tyrosinamido)adenosine		chebi:26404		cas	21708-87-2;	;kegg	C02864;	;formula	C21H27N7O5
chebi:100084				N-[(2R,3S)-4-[[(4-fluoroanilino)-oxomethyl]-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-4-oxanecarboxamide		453.548	InChI=1S/C23H36FN3O5/c1-16(21(31-4)14-26(3)22(29)18-9-11-32-12-10-18)13-27(17(2)15-28)23(30)25-20-7-5-19(24)6-8-20/h5-8,16-18,21,28H,9-15H2,1-4H3,(H,25,30)/t16-,17-,21-/m0/s1	C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)C(=O)C2CCOCC2)OC	C23H36FN3O5	OIIKGOKDOCINHJ-FIKGOQFSSA-N				lincs	LSM-11463;	;formula	C23H36FN3O5
chebi:87441				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-\{beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->3)\}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		2372.15460	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)]-alpha-D-Man-(1->6)-{beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->4)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)]-alpha-D-Man-(1->3)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	NMOVOKGRXPIVPX-JLPVGVCHSA-N	Galb1-4GlcNAcb1-6(Galb1-4GlcNAcb1-2)Mana1-6(Galb1-4GlcNAcb1-4(Galb1-4GlcNAcb1-2)Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	C90H150N6O66	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-alpha-D-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	InChI=1S/C90H150N6O66/c1-20(108)91-39-51(120)68(30(11-101)140-78(39)137)153-80-41(93-22(3)110)54(123)73(35(16-106)146-80)159-88-67(136)75(160-90-77(162-83-44(96-25(6)113)56(125)72(34(15-105)149-83)158-87-65(134)60(129)48(117)29(10-100)144-87)66(135)74(36(17-107)150-90)154-81-42(94-23(4)111)53(122)70(32(13-103)147-81)156-85-63(132)58(127)46(115)27(8-98)142-85)50(119)38(151-88)19-139-89-76(161-82-43(95-24(5)112)55(124)71(33(14-104)148-82)157-86-64(133)59(128)47(116)28(9-99)143-86)61(130)49(118)37(152-89)18-138-79-40(92-21(2)109)52(121)69(31(12-102)145-79)155-84-62(131)57(126)45(114)26(7-97)141-84/h26-90,97-107,114-137H,7-19H2,1-6H3,(H,91,108)(H,92,109)(H,93,110)(H,94,111)(H,95,112)(H,96,113)/t26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45+,46+,47+,48+,49-,50-,51-,52-,53-,54-,55-,56-,57+,58+,59+,60+,61+,62-,63-,64-,65-,66+,67+,68-,69-,70-,71-,72-,73-,74-,75+,76+,77+,78-,79-,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90-/m1/s1	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O				pmid	25568069;	;formula	C90H150N6O66
chebi:2920				Aucuparin		Aucuparin	COc1cc(cc(OC)c1O)-c1ccccc1	230.260	C14H14O3	KCKBEANTNJGRCV-UHFFFAOYSA-N	InChI=1S/C14H14O3/c1-16-12-8-11(9-13(17-2)14(12)15)10-6-4-3-5-7-10/h3-9,15H,1-2H3				cas	3687-28-3;	;kegg	C09918;	;knapsack	C00002980;	;formula	C14H14O3
chebi:65474				BE-24566B		InChI=1S/C27H24O7/c1-11-5-13(28)9-18-19(11)25-20-12(10-27(4,33-18)34-25)6-15-22(23(20)31)24(32)21-16(26(15,2)3)7-14(29)8-17(21)30/h5-9,25,28-31H,10H2,1-4H3	3,11,13,15-tetrahydroxy-1,6,9,9-tetramethyl-6,7,9,16-tetrahydro-14H-6,16-epoxyanthra[2,3-e]benzo[b]oxocin-14-one	C27H24O7	MDUGEFRGUDVHQH-UHFFFAOYSA-N	460.47530	Cc1cc(O)cc2OC3(C)Cc4cc5c(C(=O)c6c(O)cc(O)cc6C5(C)C)c(O)c4C(O3)c12		chebi:3992		pmid	16180833	8557611;	;formula	C27H24O7;	;reaxys	15840383
chebi:24458				guanosines				chebi:26399		formula	
chebi:73120				(13Z,16Z)-docosadienoylcarnitine		3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-4-(trimethylammonio)butanoate	13-cis,16-cis-docosadienoylcarnitine	3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-4-(trimethylazaniumyl)butanoate	479.73540	C29H53NO4	CCCCC\\C=C/C\\C=C/CCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	InChI=1S/C29H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h9-10,12-13,27H,5-8,11,14-26H2,1-4H3/b10-9-,13-12-	LDIMXAXYWUCEAM-UTJQPWESSA-N		chebi:33308	chebi:17387		pmid	23315938;	;formula	C29H53NO4
chebi:66503				zhankuic acid A		C29H40O5	(4alpha,5alpha)-4-methyl-3,7,11-trioxoergosta-8,24(28)-dien-26-oic acid	468.62490	[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(O)=O	4alpha-methylergosta-8,24(28)-dien-3,7,11-trione-26-oic acid	DVORYMAGXQGBQK-QCMFUGJUSA-N	InChI=1S/C29H40O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-21H,1,7-14H2,2-6H3,(H,33,34)/t16-,17?,18+,19-,20+,21+,28+,29-/m1/s1		chebi:25384	chebi:47787	chebi:47789	chebi:47788		pmid	8594142	15095145	21028898;	;formula	C29H40O5;	;reaxys	9824952
chebi:124545				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	C32H34N6O5	582.651	ANSOEJOLTGHKQD-CJYOKPGZSA-N	InChI=1S/C32H34N6O5/c1-20-17-38(21(2)19-39)31(41)24-11-7-13-26(35-30(40)27-16-33-14-15-34-27)29(24)43-28(20)18-37(3)32(42)36-25-12-6-9-22-8-4-5-10-23(22)25/h4-16,20-21,28,39H,17-19H2,1-3H3,(H,35,40)(H,36,42)/t20-,21-,28+/m1/s1				lincs	LSM-35987;	;formula	C32H34N6O5
chebi:23623				deoxyglucose		deoxyglucose	deoxyglucoses		chebi:23628		formula	
chebi:117545				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		463.503	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)OC	C22H25NO8S	XGRVZSSSNYUCOS-SNDIGXPUSA-N	InChI=1S/C22H25NO8S/c1-28-14-4-3-5-16(9-14)32(26,27)23-13-6-7-19-17(8-13)18-10-15(11-21(25)29-2)30-20(12-24)22(18)31-19/h3-9,15,18,20,22-24H,10-12H2,1-2H3/t15-,18+,20-,22-/m1/s1		chebi:35358		lincs	LSM-28994;	;formula	C22H25NO8S
chebi:68204				Fumiformamide		C19H18N2O7S	[4-[(1Z,3Z)-2,3-diformamido-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]hydrogen sulfate	RENNWVCPMZUVQU-BJPQZVBLSA-N	COc1ccc(cc1)\\C=C(NC=O)\\C(NC=O)=C\\c1ccc(OS(O)(=O)=O)cc1	InChI=1S/C19H18N2O7S/c1-27-16-6-2-14(3-7-16)10-18(20-12-22)19(21-13-23)11-15-4-8-17(9-5-15)28-29(24,25)26/h2-13H,1H3,(H,20,22)(H,21,23)(H,24,25,26)/b18-10-,19-11-	418.42000				pmid	21667925;	;formula	C19H18N2O7S
chebi:125796				[(3aR,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(2-fluorophenyl)methanone		CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC(=CC=C4)F)C(=O)C5=CC=CC=C5F)CO	434.479	InChI=1S/C26H24F2N2O2/c1-29-23-10-9-17(16-5-4-6-18(27)13-16)14-21(23)25-20(24(29)15-31)11-12-30(25)26(32)19-7-2-3-8-22(19)28/h2-10,13-14,20,24-25,31H,11-12,15H2,1H3/t20-,24-,25-/m0/s1	C26H24F2N2O2	GKEXEEJLCYEBRL-OPXMRZJTSA-N				lincs	LSM-37365;	;formula	C26H24F2N2O2
chebi:92348				7-(4-fluorophenyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine		InChI=1S/C19H14FN3/c1-13-11-18(15-7-9-16(20)10-8-15)23-19(22-13)17(12-21-23)14-5-3-2-4-6-14/h2-12H,1H3	CC1=NC2=C(C=NN2C(=C1)C3=CC=C(C=C3)F)C4=CC=CC=C4	C19H14FN3	303.334	CXYQLDKRLAPLDZ-UHFFFAOYSA-N				lincs	LSM-2425;	;formula	C19H14FN3
chebi:29514				5-amino-5-deoxy-3-dehydroshikimic acid		171.15070	5-Deoxy-5-amino-3-dehydroshikimic acid	NTKDYXWKDJOXSZ-XINAWCOVSA-N	AminoDHS	N[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O	C7H9NO4	InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1	(4S,5R)-5-amino-4-hydroxy-3-oxocyclohex-1-ene-1-carboxylic acid		chebi:33707	chebi:51689	chebi:35950	chebi:37125		kegg	C12108;	;reaxys	5810270;	;metacyc	CPD-10230;	;formula	C7H9NO4;	;pmid	9497318
chebi:117860				1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		584.748	C32H48N4O6	InChI=1S/C32H48N4O6/c1-22-19-36(23(2)21-37)31(38)28-18-26(34(4)5)13-16-29(28)42-24(3)10-8-9-17-41-30(22)20-35(6)32(39)33-25-11-14-27(40-7)15-12-25/h11-16,18,22-24,30,37H,8-10,17,19-21H2,1-7H3,(H,33,39)/t22-,23-,24+,30-/m0/s1	IYJPIDGCXVWPNR-WAHOFHFDSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-29309;	;formula	C32H48N4O6
chebi:87417				2-phenylethyl formate		Benzylcarbinyl methanoate	IKDIJXDZEYHZSD-UHFFFAOYSA-N	O=COCCc1ccccc1	beta-phenethyl formate	C9H10O2	formic acid phenethyl ester	2-phenylethyl formate	2-Phenethyl methanoate	InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2	150.17450	Benzylcarbinyl formate		chebi:52343		cas	104-62-1;	;hmdb	HMDB40428;	;reaxys	2044524;	;formula	C9H10O2
chebi:83847				(R)-pefurazoate		WBTYBAGIHOISOQ-MRXNPFEDSA-N	InChI=1S/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3/t16-/m1/s1	345.39290	C18H23N3O4	CC[C@@H](N(Cc1ccco1)C(=O)n1ccnc1)C(=O)OCCCC=C	pent-4-en-1-yl (2R)-2-[(2-furylmethyl)(1H-imidazol-1-ylcarbonyl)amino]butanoate		chebi:83845		formula	C18H23N3O4
chebi:9678		chebi:39705		tribenuron methyl		Tribenuron methyl ester	Tribenuron methyl	methyl 2-[({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)amino]carbonyl}amino)sulfonyl]benzoate	Tribenuron-methyl	methyl 2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]sulfamoyl}benzoate	VLCQZHSMCYCDJL-UHFFFAOYSA-N	Sulfmethmeton-methyl	395.39000	METHYL 2-[4-METHOXY-6-METHYL-1,3,5-TRAZIN-2-YL(METHYL)CARBAMOYLSULFAMOYL]BENZOATE	COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1	C15H17N5O6S	InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)		chebi:38177	chebi:76983	chebi:25248		pesticides	tribenuron;	;pdbechem	1TB;	;kegg	C10962;	;formula	C15H17N5O6S	395.39000;	;cas	101200-48-0;	;pmid	21277578	22217454	21983197	21637929	20048324;	;reaxys	7447730
chebi:75321				nitrosulindac		NCX 1102	C24H24FNO6S	473.51400	4-(nitrooxy)butyl {(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfinyl)benzylidene]-1H-inden-3-yl}acetate	CMZSMYLJISCEDU-BKUYFWCQSA-N	CC1=C(CC(=O)OCCCCO[N+]([O-])=O)c2cc(F)ccc2C\\1=C/c1ccc(cc1)S(C)=O	InChI=1S/C24H24FNO6S/c1-16-21(13-17-5-8-19(9-6-17)33(2)30)20-10-7-18(25)14-23(20)22(16)15-24(27)31-11-3-4-12-32-26(28)29/h5-10,13-14H,3-4,11-12,15H2,1-2H3/b21-13-		chebi:33308		reaxys	10305661;	;formula	C24H24FNO6S;	;pmid	15026549	11396974	12438552	15670893	15305336
chebi:74216				N-(2-hydroxytetracosenoyl)sphinganine		N-(2-hydroxytetracosenoyl)dihydrosphingosine	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O	N-(2-OH)-tetracosenoylsphinganine	C42H83NO4	N-(2-hydroxytetracosenoyl)-sphinganine	666.11272	N-(2-OH)-C24:1-sphinganine		chebi:83247		formula	C42H83NO4
chebi:68882				kaempferol 3-O-beta-D-glucopyranosyl-7-O-alpha-L-rhamnopyranoside		594.51810	7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside	C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1	C27H30O15	JYXSWDCPHRTYGU-RVCYDTIBSA-N		chebi:27848		reaxys	74580;	;formula	C27H30O15;	;pmid	22014228
chebi:123735				N-[[(2R,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide		508.633	InChI=1S/C24H36N4O6S/c1-15-12-28(16(2)14-29)23(30)11-19-10-20(26(5)6)8-9-21(19)33-22(15)13-27(7)35(31,32)24-17(3)25-34-18(24)4/h8-10,15-16,22,29H,11-14H2,1-7H3/t15-,16-,22+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO	VPKXPFIHFFRAMM-MCFFVMPBSA-N	C24H36N4O6S		chebi:23665		lincs	LSM-35177;	;formula	C24H36N4O6S
chebi:39321				tetrazine		Tetrazin	C2H2N4	tetrazine				formula	C2H2N4
chebi:108720				1-[[(2R,3S)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C26H35ClN4O6S	567.099	InChI=1S/C26H35ClN4O6S/c1-16(2)28-26(34)30(5)14-23-17(3)13-31(18(4)15-32)25(33)21-7-6-8-22(24(21)37-23)29-38(35,36)20-11-9-19(27)10-12-20/h6-12,16-18,23,29,32H,13-15H2,1-5H3,(H,28,34)/t17-,18+,23-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	ROXPMFGZZQEKHB-IXFSTUDKSA-N		chebi:35358		lincs	LSM-20119;	;formula	C26H35ClN4O6S
chebi:45127		chebi:45121	chebi:37538		phorbol 13-acetate		(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate	phorbol-13-acetate	[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](O)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C	InChI=1S/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1	phorbol 13-monoacetate	C22H30O7	13-ACETYLPHORBOL	SDSVJYOOAPRSDA-RPCQODIISA-N	406.46940		chebi:37532		cas	32752-29-7;	;drugbank	DB04376;	;pdbechem	PRB;	;beilstein	2342543;	;formula	406.46940	C22H30O7
chebi:97126				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		COC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5CC5	InChI=1S/C25H30N2O7S/c1-32-17-5-7-19(8-6-17)35(30,31)27-16-4-9-22-20(10-16)21-11-18(33-23(14-28)25(21)34-22)12-24(29)26-13-15-2-3-15/h4-10,15,18,21,23,25,27-28H,2-3,11-14H2,1H3,(H,26,29)/t18-,21-,23-,25+/m1/s1	C25H30N2O7S	UYFCGOQSYKFWAJ-VTBBIAPYSA-N	502.582		chebi:35358		lincs	LSM-8505;	;formula	C25H30N2O7S
chebi:116009				2,2,2-trifluoro-N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C20H30F3N3O5S	NAKUAOPJLXDQOX-HBUWYVDXSA-N	481.531	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C20H30F3N3O5S/c1-13-9-25(3)14(2)11-31-17-7-6-15(24-32(28,29)12-20(21,22)23)8-16(17)19(27)26(4)10-18(13)30-5/h6-8,13-14,18,24H,9-12H2,1-5H3/t13-,14-,18-/m1/s1		chebi:24995		lincs	LSM-27465;	;formula	C20H30F3N3O5S
chebi:102862				(3S,6aS,8S,10aS)-3-hydroxy-8-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		WWAGOAOIMIOBRQ-QCCYXRBGSA-N	C26H40N4O5	InChI=1S/C26H40N4O5/c1-2-11-27-26(33)30-16-21(31)17-34-18-24-23(30)9-8-22(35-24)13-25(32)28-20-10-12-29(15-20)14-19-6-4-3-5-7-19/h3-7,20-24,31H,2,8-18H2,1H3,(H,27,33)(H,28,32)/t20-,21-,22-,23-,24+/m0/s1	CCCNC(=O)N1C[C@@H](COC[C@@H]2[C@@H]1CC[C@H](O2)CC(=O)N[C@H]3CCN(C3)CC4=CC=CC=C4)O	488.621				lincs	LSM-14208;	;formula	C26H40N4O5
chebi:64023				1-palmitoylglycerol 3-phosphate		YNDYKPRNFWPPFU-UHFFFAOYSA-N	C19H39O7P	CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O	InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)	410.48250	1-Hexadecanoyl-sn-glycero-3-phosphate		chebi:76629		kegg	C04036;	;formula	C19H39O7P
chebi:105943				3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-4,5-dihydroisoxazole-5-carboxamide		COC1=CC=C(C=C1)CNC(=O)C2CC(=NO2)C3=CC=C(C=C3)OC	InChI=1S/C19H20N2O4/c1-23-15-7-3-13(4-8-15)12-20-19(22)18-11-17(21-25-18)14-5-9-16(24-2)10-6-14/h3-10,18H,11-12H2,1-2H3,(H,20,22)	340.374	BDJZDFVNWBMFJO-UHFFFAOYSA-N	C19H20N2O4		chebi:51683		lincs	LSM-17304;	;formula	C19H20N2O4
chebi:112873				4-(diethylsulfamoyl)benzoic acid [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ester		537.654	InChI=1S/C27H27N3O5S2/c1-4-30(5-2)37(33,34)22-13-9-20(10-14-22)27(32)35-17-25(31)28-21-11-7-19(8-12-21)26-29-23-15-6-18(3)16-24(23)36-26/h6-16H,4-5,17H2,1-3H3,(H,28,31)	PGGQXUGPYJVIRG-UHFFFAOYSA-N	CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)OCC(=O)NC2=CC=C(C=C2)C3=NC4=C(S3)C=C(C=C4)C	C27H27N3O5S2		chebi:36054		lincs	LSM-24283;	;formula	C27H27N3O5S2
chebi:73680				carbamoyl adenylate		5'-O-[(carbamoyloxy)(hydroxy)phosphoryl]adenosine	390.24600	NC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	carbamoyl-AMP	C11H15N6O8P	InChI=1S/C11H15N6O8P/c12-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(24-10)1-23-26(21,22)25-11(13)20/h2-4,6-7,10,18-19H,1H2,(H2,13,20)(H,21,22)(H2,12,14,15)/t4-,6-,7-,10-/m1/s1	CHSNPOFVFYPELH-KQYNXXCUSA-N		chebi:37021		formula	C11H15N6O8P
chebi:93997				2-[1-(2,6-dioxocyclohexyl)-3-phenylprop-2-ynyl]cyclohexane-1,3-dione		InChI=1S/C21H20O4/c22-16-8-4-9-17(23)20(16)15(13-12-14-6-2-1-3-7-14)21-18(24)10-5-11-19(21)25/h1-3,6-7,15,20-21H,4-5,8-11H2	C1CC(=O)C(C(=O)C1)C(C#CC2=CC=CC=C2)C3C(=O)CCCC3=O	336.382	FOSKRCKJJPKJBP-UHFFFAOYSA-N	C21H20O4		chebi:67265		lincs	LSM-4583;	;formula	C21H20O4
chebi:72533				sphingomyelin 42:1		C47H95N2O6P	SM 42:1	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	SM(42:1)	814.692732	sphingomyelin(42:1)		chebi:64583		formula	C47H95N2O6P
chebi:43516				N-\{3-[4-(3-aminopropyl)piperazin-1-yl]propyl\}-3-(2-thiophen-2-ylacetylamino)-5-(3,4,5-trihydroxy-6-hydroxymethyltetrahydropyran-2-yloxy)benzamide		621.74662	N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-(2-THIOPHEN-2-YL-ACETYLAMINO)-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE	C29H43N5O8S	ZIXIINLBMSXOQV-ADWZMSLQSA-N	N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-(alpha-D-galactopyranosyloxy)-5-[(thiophen-2-ylacetyl)amino]benzamide	InChI=1S/C29H43N5O8S/c30-5-2-7-33-9-11-34(12-10-33)8-3-6-31-28(40)19-14-20(32-24(36)17-22-4-1-13-43-22)16-21(15-19)41-29-27(39)26(38)25(37)23(18-35)42-29/h1,4,13-16,23,25-27,29,35,37-39H,2-3,5-12,17-18,30H2,(H,31,40)(H,32,36)/t23-,25+,26+,27-,29+/m1/s1	[H]OC([H])([H])[C@@]1([H])O[C@]([H])(Oc2c([H])c(N([H])C(=O)C([H])([H])c3sc([H])c([H])c3[H])c([H])c(c2[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])N(C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]		chebi:22702		pdbechem	J12;	;formula	C29H43N5O8S
chebi:114722				9-hydroxyiminofluorene-2,7-disulfonamide		C1=CC2=C(C=C1S(=O)(=O)N)C(=NO)C3=C2C=CC(=C3)S(=O)(=O)N	AAUWIESHYVTZBJ-UHFFFAOYSA-N	C13H11N3O5S2	353.376	InChI=1S/C13H11N3O5S2/c14-22(18,19)7-1-3-9-10-4-2-8(23(15,20)21)6-12(10)13(16-17)11(9)5-7/h1-6,17H,(H2,14,18,19)(H2,15,20,21)				lincs	LSM-26184;	;formula	C13H11N3O5S2
chebi:86225				1-tetradecyl-2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine		PC(O-14:0/16:1(9Z))	ZCNUNZUDXNSNRZ-WTWBAFHPSA-N	C38H76NO7P	(2R)-2-{[(9Z)-hexadec-9-enoyl]oxy}-3-(tetradecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCC	689.98630	1-Myristyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	InChI=1S/C38H76NO7P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-38(40)46-37(36-45-47(41,42)44-34-32-39(3,4)5)35-43-33-30-28-26-24-22-19-17-15-13-11-9-7-2/h16,18,37H,6-15,17,19-36H2,1-5H3/b18-16-/t37-/m1/s1		chebi:36702	chebi:85566		hmdb	HMDB13402;	;formula	C38H76NO7P;	;lipid_maps_instance	LMGP01020014
chebi:117704				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C30H45N3O6S	InChI=1S/C30H45N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h6-8,12-15,17,22-24,29,31,34H,9-11,16,18-21H2,1-5H3/t22-,23+,24-,29-/m1/s1	575.762	OJAAEAMCTGSNOQ-CDLOMYRSSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3		chebi:24995		lincs	LSM-29153;	;formula	C30H45N3O6S
chebi:15866		chebi:11569	chebi:19553	chebi:57546	chebi:1078	chebi:11565		2-deoxy-D-glucose		Deoxyglucose	2-deoxy-D-arabino-hexose	2-Deoxy-D-arabino-hexose	164.15650	2-Deoxy-D-glucose	D-2dGlc	D-arabino-2-Deoxyhexose	C6H12O5	2-Deoxy-D-mannose		chebi:23623		wikipedia	2-Deoxy-D-glucose;	;cas	154-17-6;	;kegg	C00586;	;metacyc	2-DEOXY-D-GLUCOSE;	;formula	C6H12O5
chebi:37240				adenosine 3',5'-bisphosphate		adenosine 3',5'-bisphosphates		chebi:22251		formula	
chebi:66184				taiwankadsurin B		NDPAAFXCQBLVTE-FBRIBSNSSA-N	methyl (2aS,3E,4S,5S,6S,7R,13S)-7-(acetyloxy)-4-(benzoyloxy)-13-hydroxy-3-(2-methoxy-2-oxoethylidene)-5,6-dimethyl-4,5,6,7-tetrahydro-3H-5,2a-(epoxymethano)-1,9,11-trioxacycloocta[cd]-as-indacene-13(2H)-carboxylate	C31H30O13	610.56210	COC(=O)\\C=C1\\[C@H](OC(=O)c2ccccc2)[C@@]2(C)O[C@](O)(C(=O)OC)[C@@]11COc3c4OCOc4cc([C@H](OC(C)=O)[C@@H]2C)c13	InChI=1S/C31H30O13/c1-15-23(42-16(2)32)18-11-20-24(41-14-40-20)25-22(18)30(13-39-25)19(12-21(33)37-4)26(43-27(34)17-9-7-6-8-10-17)29(15,3)44-31(30,36)28(35)38-5/h6-12,15,23,26,36H,13-14H2,1-5H3/b19-12-/t15-,23+,26-,29-,30-,31+/m0/s1		chebi:47622	chebi:36054		pmid	16268562;	;formula	C31H30O13
chebi:94419				(1S,5R)-3-(6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e][7]annulen-11-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane		ZWPODSUQWXAZNC-YOFSQIOKSA-N	InChI=1S/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3/t18-,19+,20?	333.467	C23H27NO	CN1[C@@H]2CC[C@H]1CC(C2)OC3C4=CC=CC=C4CCC5=CC=CC=C35				lincs	LSM-5115;	;formula	C23H27NO
chebi:98884				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		517.574	ZGXOXQUBSYKGRY-WKPJDCFISA-N	InChI=1S/C29H31N3O6/c1-36-24-5-3-2-4-19(24)16-31-27(34)15-21-14-23-22-13-20(32-28(35)12-18-8-10-30-11-9-18)6-7-25(22)38-29(23)26(17-33)37-21/h2-11,13,21,23,26,29,33H,12,14-17H2,1H3,(H,31,34)(H,32,35)/t21-,23+,26-,29-/m1/s1	C29H31N3O6	COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5				lincs	LSM-10263;	;formula	C29H31N3O6
chebi:99265				3-[3-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[oxo(1-piperidinyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide		602.789	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)C(=O)N(C)C)C(=O)N5CCCCC5	KPHKCBNGEDAQEL-SDSPLPIBSA-N	C34H42N4O4S	InChI=1S/C34H42N4O4S/c1-34(2,3)43(42)38-22-27-21-28(33(41)37-16-7-6-8-17-37)35-31(30(27)29(38)15-18-39)25-13-9-11-23(19-25)24-12-10-14-26(20-24)32(40)36(4)5/h9-14,19-21,29,39H,6-8,15-18,22H2,1-5H3/t29-,43-/m0/s1				lincs	LSM-10644;	;formula	C34H42N4O4S
chebi:67307				28-deoxonimbolide		InChI=1S/C27H32O6/c1-14-16(15-7-9-31-12-15)10-17-21(14)27(4)18(11-20(29)30-5)26(3)19(28)6-8-25(2)13-32-22(23(25)26)24(27)33-17/h6-9,12,16-18,22-24H,10-11,13H2,1-5H3/t16-,17-,18-,22-,23+,24-,25+,26+,27-/m1/s1	CWGBIWRWBCYASK-LMHNVORZSA-N	C27H32O6	452.53940	methyl [(2aR,5aR,6S,6aR,8R,9aR,10aS,10bR,10cS)-8-(furan-3-yl)-2a,5a,6a,7-tetramethyl-5-oxo-2a,5a,6,6a,8,9,9a,10a,10b,10c-decahydro-2H,5H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-6-yl]acetate	COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@@H]2OC[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23		chebi:25248	chebi:36130	chebi:51689		cas	126005-94-5;	;pmid	2614419	9611828	21116775	21381696;	;formula	C27H32O6;	;reaxys	21448575
chebi:69811				Chaxamycin C, rel-		DKNKXGMUDKSFMM-RRFXWELOSA-N	C[C@H]1\\C=C\\C=C/C(=O)NC2=C(C)C(=O)c3c(C(=O)\\C(C)=C\\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)c(O)c(C)c(O)c3C2=O	C35H45NO11	655.73190	InChI=1S/C35H45NO11/c1-14-10-8-9-11-22(38)36-26-16(3)32(44)23-24(33(45)20(7)34(46)25(23)35(26)47)28(40)15(2)12-21(13-37)31(43)19(6)30(42)18(5)29(41)17(4)27(14)39/h8-12,14,17-19,21,27,29-31,37,39,41-43,45-46H,13H2,1-7H3,(H,36,38)/b10-8+,11-9-,15-12+/t14-,17+,18+,19-,21+,27-,29+,30-,31+/m0/s1		chebi:24995		pmid	21553813;	;formula	C35H45NO11
chebi:104517				N-[(4R,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C28H37N3O4/c1-19-15-31(16-21-10-11-21)20(2)18-35-25-13-12-23(29-27(32)22-8-6-5-7-9-22)14-24(25)28(33)30(3)17-26(19)34-4/h5-9,12-14,19-21,26H,10-11,15-18H2,1-4H3,(H,29,32)/t19-,20-,26-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4	479.612	WREZSNUYDZQHHD-XMERXJNXSA-N	C28H37N3O4		chebi:24995		lincs	LSM-15881;	;formula	C28H37N3O4
chebi:84636				N(2),3-etheno-cGMP		C12H12N5O7P	N(2),3-etheno-cyclic-GMP	O[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1cnc2c1n1ccnc1[nH]c2=O	1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-imidazo[2,1-b]purin-4(5H)-one	N(2),3-ethenoguanosine 3',5'-cyclic monophosphate	N(2),3-etheno-3',5'-cyclic-GMP	InChI=1S/C12H12N5O7P/c18-7-8-5(3-22-25(20,21)24-8)23-11(7)17-4-14-6-9(19)15-12-13-1-2-16(12)10(6)17/h1-2,4-5,7-8,11,18H,3H2,(H,20,21)(H,13,15,19)/t5-,7-,8-,11-/m1/s1	N(2)-3-etheno-cGMP	369.22670	XNRXVJGIOSPZDI-IOSLPCCCSA-N	N(2),3-ethenoguanosine 3',5'-cyclic phosphate				pmid	24605759;	;formula	C12H12N5O7P
chebi:51675				9,10-bis(phenylethynyl)anthracene		c1ccc(cc1)C#Cc1c2ccccc2c(C#Cc2ccccc2)c2ccccc12	9,10-bis(phenylethynyl)anthracene	378.46392	Bis(PhCC)-Anthracene	InChI=1S/C30H18/c1-3-11-23(12-4-1)19-21-29-25-15-7-9-17-27(25)30(28-18-10-8-16-26(28)29)22-20-24-13-5-2-6-14-24/h1-18H	C30H18	Anthracene, 9,10-bis(2-phenylethynyl)-	ZHBOFZNNPZNWGB-UHFFFAOYSA-N		chebi:51929		beilstein	1891432;	;cas	10075-85-1;	;formula	C30H18
chebi:119035				2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		411.495	C23H29N3O4	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3	YNMAXJORQBUKHH-QYRPDUKASA-N	InChI=1S/C23H29N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-9,12,16,19-21,27H,10-11,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19-,20-,21-/m1/s1				lincs	LSM-30484;	;formula	C23H29N3O4
chebi:129222				1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea		C33H37N5O4	VJMXJNGUWGEFKS-LWPQGVMLSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)CC5=CC=NC=C5)[C@H](C)CO	InChI=1S/C33H37N5O4/c1-22-18-38(23(2)21-39)32(40)28-17-26(35-33(41)36-29-10-6-8-25-7-4-5-9-27(25)29)11-12-30(28)42-31(22)20-37(3)19-24-13-15-34-16-14-24/h4-17,22-23,31,39H,18-21H2,1-3H3,(H2,35,36,41)/t22-,23+,31-/m0/s1	567.679				lincs	LSM-40773;	;formula	C33H37N5O4
chebi:77682				1-palmityl-2-acetyl-3-capryloyl-sn-glycerol		(2R)-2-acetoxy-3-(hexadecyloxy)propyl octanoate	1-hexadecyl-2-acetyl-3-octanoyl-sn-glycerol	1-O-hexadecyl-2-acetyl-3-octanoyl-sn-glycerol	CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC)OC(C)=O	InChI=1S/C29H56O5/c1-4-6-8-10-11-12-13-14-15-16-17-18-20-22-24-32-25-28(34-27(3)30)26-33-29(31)23-21-19-9-7-5-2/h28H,4-26H2,1-3H3/t28-/m1/s1	484.75190	C29H56O5	SBFWLWZYSNLQGC-MUUNZHRXSA-N		chebi:17473	chebi:87657		formula	C29H56O5
chebi:19654				2-hydroxyphenylacetaldehyde		2-hydroxyphenylacetaldehyde		chebi:25973		
chebi:61140				N-hydroxy-L-valinate		InChI=1S/C5H11NO3/c1-3(2)4(6-9)5(7)8/h3-4,6,9H,1-2H3,(H,7,8)/p-1/t4-/m0/s1	N-hydroxy-L-valinate	(2S)-2-(hydroxyamino)-3-methylbutanoate	N-hydroxy-L-valine anion	N-hydroxy-L-valine(1-)	C5H10NO3	N-hydroxy-L-valine	PXEKBQAJOBYINU-BYPYZUCNSA-M	132.13780	CC(C)[C@H](NO)C([O-])=O		chebi:35757	chebi:59258		formula	C5H10NO3
chebi:66992				N-(2-hydroxytetracosanoyl)-4-hydroxyeicosasphinganine		N-(2-hydroxytetracosanoyl)-hydroxyeicosasphinganine	N-(2-hydroxytetracosanoyl)-4-hydroxyicosasphinganine	712.18120	C44H89NO5	PHC-C 20:0/24:0	INIZVBFJIBJZHK-YIWOKQJZSA-N	Cer(t20:0/24:0(2OH))	CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC	N-(2-hydroxytetracosanoyl)-4R-hydroxyeicosasphinganine	N-(2-hydroxytetracosanoyl)-C20-phytosphingosine	InChI=1S/C44H89NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h40-43,46-49H,3-39H2,1-2H3,(H,45,50)/t40-,41+,42?,43-/m0/s1	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]tetracosanamide		chebi:71985		formula	C44H89NO5;	;lipid_maps_instance	LMSP02030023
chebi:94404				(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2S,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol		454.473	InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14?,15+,16-,17+/m1/s1	C1[C@H]([C@@H]([C@@H](C([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N	NSKGQURZWSPSBC-MWJNYKTRSA-N	C17H34N4O10				lincs	LSM-5091;	;formula	C17H34N4O10
chebi:51460				albaflavenone		C15H22O	SHUZZAXJEJPUGA-CCUNJIBTSA-N	InChI=1S/C15H22O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11H,5-8H2,1-4H3/t9-,11-,15+/m0/s1	(3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulen-1-one	(+)-epi-isozizaen-5-one	albaflavenone	C[C@H]1CC(=O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3	(1R,2S,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-en-4-one	218.33460		chebi:51689	chebi:36130		kegg	C17954;	;knapsack	C00016952;	;pmid	21342464	22151149	8195043	19858213	19385616	18234666	25469861;	;formula	C15H22O;	;metacyc	CPD-9962
chebi:62935				dehydroepiandrosterone 7-O-(carboxymethyl)oxime		C21H29NO5	ZVQQBKJJJZODIH-XDLUYZMFSA-N	({[(3beta)-3-hydroxy-17-oxoandrost-5-en-7-ylidene]amino}oxy)acetic acid	InChI=1S/C21H29NO5/c1-20-7-5-13(23)9-12(20)10-16(22-27-11-18(25)26)19-14-3-4-17(24)21(14,2)8-6-15(19)20/h10,13-15,19,23H,3-9,11H2,1-2H3,(H,25,26)/t13-,14-,15-,19-,20-,21-/m0/s1	375.45870	dehydroepiandrosterone-7-carboxymethyloxime	[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(C=C2C[C@@H](O)CC[C@]12C)=NOCC(O)=O	DHEA 7-O-(carboxymethyl)oxime	DHEA-7-CMO		chebi:24983		reaxys	2402395;	;formula	C21H29NO5;	;pmid	21541365	9140773
chebi:89809				1,6,7-Trimethylnaphthalene		JBXULKRNHAQMAS-UHFFFAOYSA-N	1,6,7-trimethylnaphthalene	C13H14	170.251	C12=C(C=CC=C1C=C(C(=C2)C)C)C	InChI=1S/C13H14/c1-9-5-4-6-12-7-10(2)11(3)8-13(9)12/h4-8H,1-3H3				hmdb	HMDB59701;	;pmid	24023812;	;formula	C13H14
chebi:72741				2-arachidonyl-sn-glycero-3-phosphoethanolamine		YWOCITMXHHTBAW-XSQXPFHXSA-N	(2R)-1-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-3-hydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphoethanolamine	LPE(0:0/20:4(5Z,8Z,11Z,14Z))	LysoPE(0:0/20:4(5Z,8Z,11Z,14Z))	LPE 0:0/20:4(5Z,8Z,11Z,14Z)	501.59310	C25H44NO7P	2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphoethanolamine	PE 0:0/20:4(5Z,8Z,11Z,14Z)	Lyso-PE(0:0/20:4(5Z,8Z,11Z,14Z))	2-arachidonoyllysophosphatidylethanolamine	lysophosphatidylethanolamine 0:0/20:4(5Z,8Z,11Z,14Z)	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](CO)COP(O)(=O)OCCN	PE(0:0/20:4(5Z,8Z,11Z,14Z))	InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h6-7,9-10,12-13,15-16,24,27H,2-5,8,11,14,17-23,26H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1		chebi:28936	chebi:64569		hmdb	HMDB11487;	;formula	C25H44NO7P
chebi:86003				5-(2'-formylethyl)-4,6-dihydroxypicolinate		210.16410	C9H8NO5	5-(beta-Formylethyl)-4,6-dihydroxypicolinate	4-hydroxy-6-oxo-5-(3-oxopropyl)-1,6-dihydropyridine-2-carboxylate	KJVDAGWOPCLJNY-UHFFFAOYSA-M	Oc1cc([nH]c(=O)c1CCC=O)C([O-])=O	InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)/p-1		chebi:38181		kegg	C05654;	;formula	C9H8NO5
chebi:125460				17-hydroxy-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxaldehyde		C21H32O3	InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12-17,24H,4-11H2,1-3H3	DLZUBMGMHUNDLF-UHFFFAOYSA-N	CC12CCC3C(C1CCC2(C)O)CCC4C3(CC(C(=O)C4)C=O)C	332.478				lincs	LSM-36952;	;formula	C21H32O3
chebi:23926				epi-dihydrophaseic acid		C15H22O5	CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](O)C2)=C\\C(O)=O	InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13-,14-,15+/m1/s1	(2Z,4E)-5-[(1R,3R,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid	XIVFQYWMMJWUCD-FJBUYRLMSA-N	282.33218		chebi:35971	chebi:79020	chebi:37407	chebi:35681	chebi:26878		beilstein	6770422;	;reaxys	6770422;	;formula	C15H22O5
chebi:62577				(E)-2,4,6-trimethyltetracos-2-enoic acid		InChI=1S/C27H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(2)22-25(3)23-26(4)27(28)29/h23-25H,5-22H2,1-4H3,(H,28,29)/b26-23+	408.70060	C27H52O2	(2E)-2,4,6-trimethyltetracos-2-enoic acid	C27-mycolipenic acid	CCCCCCCCCCCCCCCCCCC(C)CC(C)\\C=C(/C)C(O)=O	SJZUAPDAKBPNQS-WNAAXNPUSA-N		chebi:25413	chebi:35819	chebi:79020		pmid	3930656	12207710;	;formula	C27H52O2;	;reaxys	1800869
chebi:121095				2-[3-(3-acetyl-5-oxo-2-sulfanylidene-4-imidazolidinylidene)-2-oxo-1-indolyl]-N-(3-methylphenyl)acetamide		C22H18N4O4S	434.470	InChI=1S/C22H18N4O4S/c1-12-6-5-7-14(10-12)23-17(28)11-25-16-9-4-3-8-15(16)18(21(25)30)19-20(29)24-22(31)26(19)13(2)27/h3-10H,11H2,1-2H3,(H,23,28)(H,24,29,31)	CC1=CC(=CC=C1)NC(=O)CN2C3=CC=CC=C3C(=C4C(=O)NC(=S)N4C(=O)C)C2=O	LVSZETJUQCVNOM-UHFFFAOYSA-N				lincs	LSM-32538;	;formula	C22H18N4O4S
chebi:115179				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzenesulfonamide		C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C	537.672	HSWIGQKLSXZYGZ-YHGPEZAFSA-N	InChI=1S/C29H35N3O5S/c1-20-17-30-21(2)19-37-27-15-12-24(16-26(27)29(33)32(3)18-28(20)36-4)31-38(34,35)25-13-10-23(11-14-25)22-8-6-5-7-9-22/h5-16,20-21,28,30-31H,17-19H2,1-4H3/t20-,21-,28+/m0/s1	C29H35N3O5S		chebi:24995		lincs	LSM-26639;	;formula	C29H35N3O5S
chebi:123423				4-[[(4-methoxyanilino)-oxomethyl]amino]benzoic acid methyl ester		FMONKRKYOKEDQX-UHFFFAOYSA-N	300.310	COC1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)C(=O)OC	InChI=1S/C16H16N2O4/c1-21-14-9-7-13(8-10-14)18-16(20)17-12-5-3-11(4-6-12)15(19)22-2/h3-10H,1-2H3,(H2,17,18,20)	C16H16N2O4		chebi:36054		lincs	LSM-34865;	;formula	C16H16N2O4
chebi:96096				(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	InChI=1S/C28H39N3O5/c1-19-15-31(20(2)18-32)28(33)24-13-22(23-7-5-6-8-25(23)34-4)14-29-27(24)36-26(19)17-30(3)16-21-9-11-35-12-10-21/h5-8,13-14,19-21,26,32H,9-12,15-18H2,1-4H3/t19-,20+,26+/m1/s1	BVGZNQUUZDWJPB-GOHWNWGWSA-N	C28H39N3O5	497.627				lincs	LSM-7475;	;formula	C28H39N3O5
chebi:65476				BE-54238B		7-hydroxy-1-(1-hydroxyethyl)-8-methyl-2,3,8,9a,10,12a-hexahydro-6H-benzo[cd]furo[2',3':5,6]pyrano[3,4-g]pyrrolo[1,2-a]indole-6,11(1H)-dione	GROPDRMIDADBEP-UHFFFAOYSA-N	395.40520	CC(O)C1CCc2c3C=CC(=O)c4c(O)c5C(C)OC6CC(=O)OC6c5c(n12)c34	C22H21NO6	InChI=1S/C22H21NO6/c1-8(24)11-4-5-12-10-3-6-13(25)18-17(10)20(23(11)12)19-16(21(18)27)9(2)28-14-7-15(26)29-22(14)19/h3,6,8-9,11,14,22,24,27H,4-5,7H2,1-2H3		chebi:37581	chebi:35681	chebi:76224	chebi:37407	chebi:51689		pmid	10724004;	;formula	C22H21NO6;	;reaxys	8517555
chebi:94654				(2R)-2-[2-[[(2R)-1-hydroxybutan-2-yl]amino]ethylamino]-1-butanol		C10H24N2O2	CC[C@H](CO)NCCN[C@H](CC)CO	204.310	AEUTYOVWOVBAKS-NXEZZACHSA-N	InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m1/s1		chebi:22478		lincs	LSM-5649;	;formula	C10H24N2O2
chebi:127980				3-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		C27H34F3N3O2	SUWVCNKGBWKVIR-CCDWMCETSA-N	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)CCC(F)(F)F	489.574	InChI=1S/C27H34F3N3O2/c1-31(2)26(35)22-7-5-6-21(16-22)19-8-10-20(11-9-19)25-23-17-32(15-12-27(28,29)30)13-3-4-14-33(23)24(25)18-34/h5-11,16,23-25,34H,3-4,12-15,17-18H2,1-2H3/t23-,24-,25+/m0/s1				lincs	LSM-39536;	;formula	C27H34F3N3O2
chebi:94646				N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamic acid ethyl ester		CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N	JUUFBMODXQKSTD-UHFFFAOYSA-N	C15H17FN4O2	InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)	304.320				lincs	LSM-5616;	;formula	C15H17FN4O2
chebi:89493				2,6-Dimethoxybenzoic acid		MBIZFBDREVRUHY-UHFFFAOYSA-N	C9H10O4	2,6-dimethoxybenzoic acid	InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)	O=C(O)C1=C(OC)C=CC=C1OC	2,6-Dimethoxy-benzoic acid	2,6-Dimethoxy-Benzoic acid	182.174				hmdb	HMDB29273;	;knapsack	C00040794;	;pmid	19812218	20428313;	;formula	C9H10O4
chebi:53208				S-2-(dimethylamino)ethyl thiosulfate		185.26500	S-[2-(dimethylamino)ethyl] hydrogen sulfurothioate	RRJZGRCYRQRMEO-UHFFFAOYSA-N	S-[2-(dimethylamino)ethyl] hydrogen thiosulfate	InChI=1S/C4H11NO3S2/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H,6,7,8)	C4H11NO3S2	Dimethylaminoethanethiol S-sulfate	CN(C)CCSS(O)(=O)=O		chebi:29289		beilstein	1767088;	;cas	14013-30-0;	;pmid	22043012;	;formula	C4H11NO3S2;	;reaxys	1767088
chebi:91133				prostaglandin H1		7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl}heptanoic acid	InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h12-13,15-19,21H,2-11,14H2,1H3,(H,22,23)/b13-12+/t15-,16+,17+,18-,19+/m0/s1	C20H34O5	NTAYABHEVAQSJS-CDIPTNKSSA-N	9,11-epi-dioxy-15-hydroxy-(9alpha,11alpha,13E,15S)-prost-13-en-1-oic acid	C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCCC)O)CCCCCCC(O)=O	354.482	9alpha,11alpha-epidioxy-15(S)-hydroxy-13-trans-prostenoic acid		chebi:61121	chebi:35681	chebi:26344	chebi:25702		hmdb	HMDB13041;	;reaxys	8944571;	;formula	C20H34O5;	;pmid	10791960
chebi:89439				PC(18:3(9Z,12Z,15Z)/18:2(9Z,12Z))		Phosphatidylcholine(18:3w3/18:2w6)	PC(18:3w3/18:2w6)	GPCho(36:5)	Lecithin	1-alpha-Linolenoyl-2-linoleoyl-sn-glycero-3-phosphocholine	C44H78NO8P	GPCho(18:3n3/18:2n6)	Phosphatidylcholine(36:5)	PC(18:3n3/18:2n6)	PC(18:3/18:2)	QFDYIDGUKXRPKH-VSLGLSMXSA-N	InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,42H,6-7,9,11-13,18-19,24-41H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,23-21-/t42-/m1/s1	GPCho(18:3w3/18:2w6)	GPCho(18:3/18:2)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:3n3/18:2n6)	PC(36:5)	PC aa C36:5	1-a-Linolenoyl-2-linoleoyl-sn-glycero-3-phosphocholine	780.067	trimethyl(2-{[(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium	Phosphatidylcholine(18:3/18:2)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08204;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H78NO8P
chebi:37109				monoatomic thallium		atomic thallium	Tl				formula	Tl
chebi:37258				2-hydroxyphytanic acid		328.52980	CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(O)=O	alpha-hydroxyphytanic acid	C20H40O3	alpha-Hydroxyphytanic acid	CGKMKXBKVBXUGK-UHFFFAOYSA-N	InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)	2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid		chebi:10283		cas	14721-68-7;	;pmid	9930407	9375802;	;formula	C20H40O3
chebi:121067				7-[(6,8-dichloro-4-quinazolinyl)oxymethyl]-5-thiazolo[3,2-a]pyrimidinone		InChI=1S/C15H8Cl2N4O2S/c16-8-3-10-13(11(17)4-8)18-7-19-14(10)23-6-9-5-12(22)21-1-2-24-15(21)20-9/h1-5,7H,6H2	QMSBGRMIUYUUIW-UHFFFAOYSA-N	379.222	C1=CSC2=NC(=CC(=O)N21)COC3=NC=NC4=C(C=C(C=C43)Cl)Cl	C15H8Cl2N4O2S				lincs	LSM-32510;	;formula	C15H8Cl2N4O2S
chebi:77514				6-phenylundecane		undecan-6-ylbenzene	InChI=1S/C17H28/c1-3-5-8-12-16(13-9-6-4-2)17-14-10-7-11-15-17/h7,10-11,14-16H,3-6,8-9,12-13H2,1-2H3	WCABIRIFXVXGQH-UHFFFAOYSA-N	C17H28	(1-pentylhexyl)benzene	alpha-pentylhexylbenzene	CCCCCC(CCCCC)c1ccccc1	232.40420				cas	4537-14-8;	;reaxys	2088548;	;formula	C17H28
chebi:80152				3,4-Dihydroanhydrorhodovibrin		568.91450	DNWNJIQHOASZFU-VDCOAXMOSA-N	COC(C)(C)CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCC=C(C)C	InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-18,20-22,24-31H,14,19,23,32-33H2,1-11H3/b13-12+,24-15+,25-16+,29-17+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+	C41H60O				kegg	C15886;	;formula	C41H60O
chebi:93426				2-(3-oxo-1,2-benzothiazol-2-yl)-N-phenylacetamide		InChI=1S/C15H12N2O2S/c18-14(16-11-6-2-1-3-7-11)10-17-15(19)12-8-4-5-9-13(12)20-17/h1-9H,10H2,(H,16,18)	C15H12N2O2S	C1=CC=C(C=C1)NC(=O)CN2C(=O)C3=CC=CC=C3S2	OCAUOKFPSQKCAA-UHFFFAOYSA-N	284.335				lincs	LSM-3825;	;formula	C15H12N2O2S
chebi:36769				cyclopentadienyl		[CH]1C=CC=C1	cyclopentadienyl radical	InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H	C5H5	cyclopentadienyl	cyclopenta-2,4-dien-1-yl	HPYIUKIBUJFXII-UHFFFAOYSA-N	65.09320				cas	2143-53-5;	;beilstein	2070324;	;gmelin	323080;	;formula	C5H5
chebi:58282				1D-myo-inositol 1,4-bisphosphate(4-)		O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O	PELZSPZCXGTUMR-RTPHHQFDSA-J	1D-myo-inositol 1,4-bis(phosphate)	336.08390	C6H10O12P2	1D-myo-inositol 1,4-bisphosphate	1D-myo-inositol 1,4-bisphosphate tetraanion	InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5+,6+/m1/s1				pmid	12735994;	;formula	C6H10O12P2;	;reaxys	9516655
chebi:51492				methylmagnesium chloride		chloromethylmagnesium	C[Mg]Cl	74.79222	RQNMYNYHBQQZSP-UHFFFAOYSA-M	chloro(methyl)magnesium	InChI=1S/CH3.ClH.Mg/h1H3;1H;/q;;+1/p-1	CH3ClMg				cas	676-58-4;	;beilstein	3587199;	;gmelin	973;	;formula	CH3ClMg
chebi:59165				balsalazide(2-)		C17H13N3O6	IPOKCKJONYRRHP-FMQUCBEESA-L	balsalazide dianion	355.30160	5-[(E)-{4-[(2-carboxylatoethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoate	Oc1ccc(cc1C([O-])=O)\\N=N\\c1ccc(cc1)C(=O)NCCC([O-])=O	InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/p-2/b20-19+		chebi:28965		beilstein	8233491;	;formula	C17H13N3O6
chebi:17794		chebi:1657	chebi:21029	chebi:12987	chebi:11879	chebi:11880		3-phospho-D-glyceric acid		C3H7O7P	186.05720	InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1	3-Phospho-(R)-glycerate	3-phospho-D-glycerate	(2R)-2-hydroxy-3-(phosphonooxy)propanoic acid	O[C@H](COP(O)(O)=O)C(O)=O	3-Phospho-D-glycerate	3-Phosphoglycerate	D-Glycerate 3-phosphate	OSJPPGNTCRNQQC-UWTATZPHSA-N	D-glycerate 3-phosphate		chebi:17050		wikipedia	3-Phosphoglyceric_acid;	;pdbechem	3PG;	;kegg	C00197;	;formula	C3H7O7P;	;metacyc	G3P;	;knapsack	C00019551
chebi:77288		chebi:72809		1-(Z)-alk-1-enyl-sn-glycero-3-phosphoethanolamine zwitterion		[NH3+]CCOP([O-])(=O)OC[C@H](O)CO\\C=C/[*]	1-O-(Z)-alk-1-enyl-sn-glycero-3-phosphoethanolamine zwitterion	1-O-(1Z-alkenyl)-sn-glycero-3-phosphoethanolamine	1-[(1Z)-alk-1-enyl]-sn-glycero-3-phosphoethanolamine zwitterion	C7H15NO6PR		chebi:57514		formula	C7H15NO6PR
chebi:77				(-)-Apoglaziovine		InChI=1S/C18H19NO3/c1-19-6-5-11-8-15(22-2)18(21)17-13-9-12(20)4-3-10(13)7-14(19)16(11)17/h3-4,8-9,14,20-21H,5-7H2,1-2H3/t14-/m1/s1	C18H19NO3	(-)-Apoglaziovine	COc1cc2CCN(C)[C@@H]3Cc4ccc(O)cc4-c(c1O)c23	QZGHIQMJUDEEIB-CQSZACIVSA-N	297.349				cas	2128-77-0;	;kegg	C09340;	;knapsack	C00001808;	;formula	C18H19NO3
chebi:61632				phenyl N-acetyl-beta-D-glucosaminide		C14H19NO6	phenyl beta-N-acetyl-D-glucosaminide	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccccc1	phenyl 2-acetamido-2-deoxy-beta-D-glucoside	ZUJDLWWYFIZERS-DHGKCCLASA-N	InChI=1S/C14H19NO6/c1-8(17)15-11-13(19)12(18)10(7-16)21-14(11)20-9-5-3-2-4-6-9/h2-6,10-14,16,18-19H,7H2,1H3,(H,15,17)/t10-,11-,12-,13-,14-/m1/s1	phenyl 2-acetamido-2-deoxy-beta-D-glucopyranoside	297.30380	Phenyl 2-acetamido-2-deoxy-beta-D-glucopyranoside		chebi:61631		cas	5574-80-1;	;reaxys	92364;	;formula	C14H19NO6;	;pmid	9873734
chebi:16590		chebi:12690	chebi:7684	chebi:21953		O-feruloylgalactaric acid		O-Feruloylgalactarate	O-feruloyl-D-galactaric acid	C16H18O11		chebi:24138		kegg	C03156;	;formula	C16H18O11
chebi:132311				S-hexanoyl-4'-phosphopantetheine		caproyl-4'-phosphopantetheine	S-caproyl-4'-phosphopantetheine	C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCC	S-hexanoyl-D-pantetheine 4'-phosphate	S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexanethioate	hexanoyl-4'-phosphopantetheine	S-caproyl-D-pantetheine 4'-phosphate	456.493	InChI=1S/C17H33N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h15,22H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/t15-/m0/s1	KGMBPSVUBJAAEN-HNNXBMFYSA-N	C17H33N2O8PS		chebi:132310		pmid	18799520;	;formula	C17H33N2O8PS
chebi:97606				(3S,6aR,8S,10aR)-N-(4-chlorophenyl)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		494.024	C1CCC(CC1)CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3C(=O)NC4=CC=C(C=C4)Cl)O	SYCYKHHPUCXRJT-GPJHCHHRSA-N	C25H36ClN3O5	InChI=1S/C25H36ClN3O5/c26-18-6-8-19(9-7-18)28-25(32)29-14-20(30)15-33-16-23-22(29)11-10-21(34-23)12-24(31)27-13-17-4-2-1-3-5-17/h6-9,17,20-23,30H,1-5,10-16H2,(H,27,31)(H,28,32)/t20-,21-,22+,23-/m0/s1				lincs	LSM-8985;	;formula	C25H36ClN3O5
chebi:19838				3'-(8alpha-FAD)-L-histidine		pros-(8alpha-FAD)-histidine	3'-(8alpha-FAD)-L-histidine	pi-(8alpha-FAD)-histidine	(S)-2-amino-3-(3-[8alpha-riboflavin 5'-(trihydrogen diphosphate) 5'->5'-ester_with_adenosine]imidazol-4-yl)propanoic acid	8alpha-(N(3)-histidyl)FAD		chebi:18613		formula	
chebi:120876				N4,N5-bis(2-ethoxyphenyl)-1H-imidazole-4,5-dicarboxamide		394.425	SZCYGZRZCQFSST-UHFFFAOYSA-N	C21H22N4O4	CCOC1=CC=CC=C1NC(=O)C2=C(N=CN2)C(=O)NC3=CC=CC=C3OCC	InChI=1S/C21H22N4O4/c1-3-28-16-11-7-5-9-14(16)24-20(26)18-19(23-13-22-18)21(27)25-15-10-6-8-12-17(15)29-4-2/h5-13H,3-4H2,1-2H3,(H,22,23)(H,24,26)(H,25,27)				lincs	LSM-32319;	;formula	C21H22N4O4
chebi:50421				cyprinol		C27H48O5	JNMALBXXJSWZQY-VKYZUIDCSA-N	cholestane-3alpha,7alpha,12alpha,26,27-pentol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(CO)CO	452.66702	InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18?,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1				formula	C27H48O5
chebi:122111				2-(6-imidazo[2,1-b]thiazolyl)acetic acid (phenylmethyl) ester		272.324	ILVSHUWRJRWHCT-UHFFFAOYSA-N	C1=CC=C(C=C1)COC(=O)CC2=CN3C=CSC3=N2	InChI=1S/C14H12N2O2S/c17-13(18-10-11-4-2-1-3-5-11)8-12-9-16-6-7-19-14(16)15-12/h1-7,9H,8,10H2	C14H12N2O2S		chebi:33308		lincs	LSM-33554;	;formula	C14H12N2O2S
chebi:131017				1-[(2S,3R)-2-(hydroxymethyl)-6-[oxo(2-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone		InChI=1S/C20H21N3O3/c1-14(25)23-17(11-24)18(15-7-3-2-4-8-15)20(23)12-22(13-20)19(26)16-9-5-6-10-21-16/h2-10,17-18,24H,11-13H2,1H3/t17-,18-/m1/s1	C20H21N3O3	351.400	VFSMDQOZXWCDPD-QZTJIDSGSA-N	CC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=N3)C4=CC=CC=C4)CO				lincs	LSM-42565;	;formula	C20H21N3O3
chebi:70301				Camphoratin B		GVRZLCAYCZTYBS-MMJUFICTSA-N	3alpha,7beta-dihydroxy-11-oxo-4alpha-methylergosta-8,24(28)-dien-26-oic acid	C29H44O5	InChI=1S/C29H44O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-23,30-31H,1,7-14H2,2-6H3,(H,33,34)/t16-,17?,18+,19-,20+,21+,22-,23+,28+,29-/m1/s1	472.65670	[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(=C)C(C)C(O)=O				pmid	21028898;	;formula	C29H44O5
chebi:73075				3-hydroxylinoleoylcarnitine		439.62850	3-hydroxy-9cis,12cis-octadecadienoylcarnitine	CCCCC\\C=C/C\\C=C/CCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoylcarnitine	WQYXCASYXUFNSI-UTJQPWESSA-N	InChI=1S/C25H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h9-10,12-13,22-23,27H,5-8,11,14-21H2,1-4H3/b10-9-,13-12-	3-hydroxylinoleylcarnitine	3-{[(9Z,12Z)-3-hydroxyoctadeca-9,12-dienoyl]oxy}-4-(trimethylammonio)butanoate	C25H45NO5		chebi:33308	chebi:17387		pmid	23315938;	;formula	C25H45NO5
chebi:106311				N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide		RTCSRSPLRRSOHD-REHUZNOOSA-N	C26H32N2O5S	InChI=1S/C26H32N2O5S/c1-5-26(30)27(4)17-24-19(2)16-28(20(3)18-29)34(31,32)25-14-13-22(15-23(25)33-24)12-11-21-9-7-6-8-10-21/h6-10,13-15,19-20,24,29H,5,16-18H2,1-4H3/t19-,20-,24+/m1/s1	484.610	CCC(=O)N(C)C[C@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC3=CC=CC=C3)[C@H](C)CO)C		chebi:35618		lincs	LSM-17671;	;formula	C26H32N2O5S
chebi:15608		chebi:18551	chebi:10870	chebi:190		(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid		CCCCCCCCCC[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O	C16H28O7	332.38932	(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid	(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate	DQIHPEKINXOMBM-WBMJQRKESA-N	(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate	InChI=1S/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t12-,16+/m1/s1		chebi:27093		kegg	C04655;	;formula	C16H28O7
chebi:73485				Glu-Leu-Phe-Ala		PDLGMYVCPJOYAR-DKIMLUQUSA-N	L-alpha-glutamyl-L-leucyl-L-phenylalanyl-L-alanine	478.53870	InChI=1S/C23H34N4O7/c1-13(2)11-17(26-20(30)16(24)9-10-19(28)29)22(32)27-18(12-15-7-5-4-6-8-15)21(31)25-14(3)23(33)34/h4-8,13-14,16-18H,9-12,24H2,1-3H3,(H,25,31)(H,26,30)(H,27,32)(H,28,29)(H,33,34)/t14-,16-,17-,18-/m0/s1	E-L-F-A	CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(O)=O	L-Glu-L-Leu-L-Phe-L-Ala	C23H34N4O7	ELFA		chebi:48030		formula	C23H34N4O7
chebi:103965				5-amino-2H-isoquinolin-1-one		C9H8N2O	C1=CC2=C(C=CNC2=O)C(=C1)N	160.173	InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,10H2,(H,11,12)	SVASVGVAQIVSEZ-UHFFFAOYSA-N				lincs	LSM-15318;	;formula	C9H8N2O
chebi:9313				Sucralfate		[*]OC[C@H]1O[C@@](CO[*])(O[C@H]2O[C@H](CO[*])[C@@H](O[*])[C@H](O[*])[C@H]2O[*])[C@@H](O[*])[C@@H]1O[*]	C12H14O11R8	Sucralfate	334.233				cas	54182-58-0;	;kegg	C07314;	;formula	C12H14O11R8
chebi:61665				3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose(1-)		InChI=1S/C17H31O18P/c18-1-5-9(22)14(13(26)15(27)32-5)34-17-12(25)10(23)8(21)6(33-17)3-31-36(28,29)35-16-11(24)7(20)4(19)2-30-16/h4-27H,1-3H2,(H,28,29)/p-1/t4-,5-,6-,7+,8-,9-,10+,11-,12+,13+,14+,15+,16-,17-/m1/s1	C17H30O18P	553.38310	3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose	3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose anion	VKSIIEJIUCAGDU-INGYFCGZSA-M	OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](COP([O-])(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O				pmid	19864415;	;formula	C17H30O18P
chebi:99778				LSM-11157		InChI=1S/C35H42N4O6/c1-22-18-39(23(2)20-40)34(41)33-32(27-13-9-10-14-29(27)38(33)4)26-12-8-7-11-24(26)21-45-31(22)19-37(3)35(42)36-28-16-15-25(43-5)17-30(28)44-6/h7-17,22-23,31,40H,18-21H2,1-6H3,(H,36,42)/t22-,23+,31+/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=C(C=C(C=C4)OC)OC)C5=CC=CC=C5N2C)[C@H](C)CO	614.733	C35H42N4O6	NTGYADANNGAILP-INEJIFKHSA-N		chebi:46867		lincs	LSM-11157;	;formula	C35H42N4O6
chebi:59406				E. coli O65:K-:H- O-specific polysaccharide		[(->2)-beta-D-Qui3NAc-(1->4)-alpha-D-GalAN-(1->4)-alpha-D-GalNAc-(1->4)-beta-D-GalA-(1->3)-alpha-D-GlcNAc-(1->)]n	[(->2)-beta-D-Quip3NAc-(1->4)-alpha-D-GalpAN-(1->4)-alpha-D-GalpNAc-(1->4)-beta-D-GalpA-(1->3)-alpha-D-GlcpNAc-(1->)]n	(C36H56N4O26)n	Escherichia coli O65:K-:H- O-specific polysaccharide	E. coli O65:K-:H- O-PS repeating unit				pmid	15721335;	;formula	(C36H56N4O26)n
chebi:99259				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5	InChI=1S/C28H36N4O5/c33-18-25-28-23(16-21(36-25)17-26(34)30-10-13-32-11-2-1-3-12-32)22-15-20(4-5-24(22)37-28)31-27(35)14-19-6-8-29-9-7-19/h4-9,15,21,23,25,28,33H,1-3,10-14,16-18H2,(H,30,34)(H,31,35)/t21-,23+,25+,28-/m0/s1	508.610	FBZDSUDTYUQYGJ-BOYVHMQCSA-N	C28H36N4O5				lincs	LSM-10638;	;formula	C28H36N4O5
chebi:70573				(+)-pisiferal		InChI=1S/C20H28O2/c1-13(2)15-10-14-6-7-18-19(3,4)8-5-9-20(18,12-21)16(14)11-17(15)22/h10-13,18,22H,5-9H2,1-4H3/t18-,20-/m0/s1	CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C=O)c2cc1O	YPWYNONCSGZEQQ-ICSRJNTNSA-N	C20H28O2	300.43510	12-hydroxyabieta-8,11,13-trien-20-al		chebi:17478		pmid	20961093;	;formula	C20H28O2;	;reaxys	6516788
chebi:87659				dodecanoate ester		C12H23O2R	laurate ester	199.310	dodecanoate ester	C(CCCCCCCC)CCC(O*)=O	laurate esters	dodecanoate esters		chebi:35748		pmid	23383323;	;formula	C12H23O2R
chebi:103090				2-[(2R,5S,6S)-5-amino-6-(hydroxymethyl)-2-oxanyl]acetic acid methyl ester		C9H17NO4	InChI=1S/C9H17NO4/c1-13-9(12)4-6-2-3-7(10)8(5-11)14-6/h6-8,11H,2-5,10H2,1H3/t6-,7+,8-/m1/s1	203.236	OCLDGUCQSRMFDC-GJMOJQLCSA-N	COC(=O)C[C@H]1CC[C@@H]([C@H](O1)CO)N				lincs	LSM-14435;	;formula	C9H17NO4
chebi:125793				N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-(3-pyridinyl)phenyl]-2-azetidinyl]methyl]-N-ethylacetamide		AHPRIPWQPCWYIR-BHIFYINESA-N	CCN(C[C@@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CN=CC=C3)C(=O)C	C22H27N3O3	InChI=1S/C22H27N3O3/c1-4-24(15(2)27)13-20-22(21(14-26)25(20)16(3)28)18-9-7-17(8-10-18)19-6-5-11-23-12-19/h5-12,20-22,26H,4,13-14H2,1-3H3/t20-,21+,22-/m1/s1	381.469				lincs	LSM-37362;	;formula	C22H27N3O3
chebi:130686				LSM-42235		446.539	C27H30N2O4	InChI=1S/C27H30N2O4/c30-18-24-26(21-10-8-20(9-11-21)7-6-19-4-2-1-3-5-19)23-16-28(17-25(31)29(23)24)27(32)22-12-14-33-15-13-22/h1-11,22-24,26,30H,12-18H2/t23-,24+,26-/m1/s1	C1COCCC1C(=O)N2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	POYXIPLFSJWUBD-RMTZWNOUSA-N				lincs	LSM-42235;	;formula	C27H30N2O4
chebi:18118		chebi:21422	chebi:13188	chebi:6324		L-xylono-1,4-lactone		L-xylono-1,4-lactone	(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one	148.11402	L-Xylono-1,4-lactone	C5H8O5	InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m0/s1	OC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O	CUOKHACJLGPRHD-NUNKFHFFSA-N		chebi:27347		kegg	C02994;	;formula	C5H8O5
chebi:104478				N-[(4R,7R,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C	InChI=1S/C25H41N3O5S/c1-6-34(30,31)26-21-11-12-23-22(13-21)25(29)27(4)16-24(32-5)18(2)14-28(19(3)17-33-23)15-20-9-7-8-10-20/h11-13,18-20,24,26H,6-10,14-17H2,1-5H3/t18-,19-,24+/m1/s1	495.677	CQIKJOZGEFZHGH-IECBHUPTSA-N	C25H41N3O5S		chebi:24995		lincs	LSM-15842;	;formula	C25H41N3O5S
chebi:118043				N-[(2R,3S,6R)-6-[2-(4-cyclopropyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide		C19H25N5O3	C1C[C@@H]([C@@H](O[C@H]1CCN2C=C(N=N2)C3CC3)CO)NC(=O)C4=CN=CC=C4	371.434	InChI=1S/C19H25N5O3/c25-12-18-16(21-19(26)14-2-1-8-20-10-14)6-5-15(27-18)7-9-24-11-17(22-23-24)13-3-4-13/h1-2,8,10-11,13,15-16,18,25H,3-7,9,12H2,(H,21,26)/t15-,16+,18+/m1/s1	HDVOKISSOHDMNH-RYRKJORJSA-N				lincs	LSM-29492;	;formula	C19H25N5O3
chebi:108242				1-(2,3-dihydroindol-1-yl)-2-(phenylthio)ethanone		InChI=1S/C16H15NOS/c18-16(12-19-14-7-2-1-3-8-14)17-11-10-13-6-4-5-9-15(13)17/h1-9H,10-12H2	C16H15NOS	ZJXSCVDERLYXLA-UHFFFAOYSA-N	269.363	C1CN(C2=CC=CC=C21)C(=O)CSC3=CC=CC=C3				lincs	LSM-19619;	;formula	C16H15NOS
chebi:6587				Lycaconitine		InChI=1S/C36H48N2O10/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3/t20-,21-,23+,24+,27-,28+,29-,30+,32?,33+,34-,35+,36-/m1/s1	CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)CCC3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14	C36H48N2O10	668.775	KFXVNXQXPRPLQA-CPIHIRBUSA-N	Lycaconitine				cas	25867-19-0;	;kegg	C08696;	;knapsack	C00001652;	;formula	C36H48N2O10
chebi:43677				3-fluoro-N-(1H-indol-5-yl)-5-morpholin-4-ylbenzamide		C19H18FN3O2	3-fluoro-N-1H-indol-5-yl-5-morpholin-4-ylbenzamide	339.36364		chebi:22702		pdbechem	LI3;	;formula	C19H18FN3O2
chebi:61403				psicosyllysine(1+)		(2S)-2-ammonio-6-{[(3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]ammonio}hexanoate	psicosyllysine cation	BFSYFTQDGRDJNV-CDEVMZEPSA-O	InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10-,11+/m0/s1	psicoselysine	C12H25N2O7	(2S)-2-azaniumyl-6-{[(3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]azaniumyl}hexanoate	[NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C([O-])=O	309.33610				formula	C12H25N2O7
chebi:29275				dinitrogen(2+)		UYFKRGCHLWERIB-UHFFFAOYSA-N	dinitrogen(2+)	N2	28.01348	InChI=1S/N2/c1-2/q+2	N2(2+)	N#[N++]		chebi:33266		formula	N2
chebi:25845				pantetheines		pantetheines		chebi:25848		formula	
chebi:47554		chebi:36019		chloroethane		monochlorethane	CCCl	chloroethane	1-chloroethane	HRYZWHHZPQKTII-UHFFFAOYSA-N	Aethylchlorid	chlorethyl	EtCl	Muriatic ether	aethylii chloridum	ethyl chloride	InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3	Ethyl chloride	monochloroethane	mono-chloroethane	64.51380	Chloraethan	C2H5Cl				wikipedia	Chloroethane;	;beilstein	1730751;	;pdbechem	MCE;	;kegg	C18248	D04088;	;gmelin	100545;	;formula	64.51380	C2H5Cl;	;cas	75-00-3;	;patent	US2396639	CN101844962;	;pmid	21099198	8210013	21137521	19958731	19769833	19078818;	;reaxys	1730751
chebi:4839				Erythratidine		331.407	C19H25NO4	InChI=1S/C19H25NO4/c1-22-16-8-12-4-6-20-7-5-13-9-15(21)18(24-3)11-19(13,20)14(12)10-17(16)23-2/h8-10,15,18,21H,4-7,11H2,1-3H3/t15-,18+,19-/m0/s1	CO[C@@H]1C[C@]23N(CCC2=C[C@@H]1O)CCc1cc(OC)c(OC)cc31	YUWBVDCNLWYPIU-IPELMVKDSA-N	Erythratidine				cas	41431-22-5;	;kegg	C09424;	;knapsack	C00001852;	;formula	C19H25NO4
chebi:52893				rhodamine 110(1+)		rhodamine 110 cation	331.34470	Nc1ccc2c(-c3ccccc3C(O)=O)c3ccc(N)cc3[o+]c2c1	LRBJCWVEWUZZLY-UHFFFAOYSA-O	3,6-diamino-9-(2-carboxyphenyl)xanthenium	InChI=1S/C20H14N2O3/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10H,21-22H2/p+1	C20H15N2O3				beilstein	1400813;	;formula	C20H15N2O3
chebi:81649				5a,11a-Dehydrochlortetracycline		Dehydrochlortetracycline	5a,11a-Dehydro-7-chlorotetracycline	InChI=1S/C22H21ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,8,15,26,28,32-33H,6H2,1-3H3,(H2,24,31)/t8-,15-,21-,22-/m0/s1	ZWVGXYMEBVFNGR-GUQUGOGCSA-N	CN(C)[C@H]1[C@@H]2CC3=C(C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)=C1O	C22H21ClN2O8	476.86400				kegg	C18298;	;formula	C22H21ClN2O8
chebi:94155				2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]acetic acid		C14H15N3O2S	WRESDJFYJKVBCD-UHFFFAOYSA-N	289.354	CC1=CC=CC(=C1)C2=NN=C(N2CC=C)SCC(=O)O	InChI=1S/C14H15N3O2S/c1-3-7-17-13(11-6-4-5-10(2)8-11)15-16-14(17)20-9-12(18)19/h3-6,8H,1,7,9H2,2H3,(H,18,19)				lincs	LSM-4770;	;formula	C14H15N3O2S
chebi:63246				DY-732(2-)		InChI=1S/C39H50N2O12S3/c1-6-40(21-11-23-54(44,45)46)29-16-18-31-28(25-36(38(2,3)4)53-34(31)26-29)13-8-7-9-14-35-39(5,20-10-15-37(42)43)32-27-30(56(50,51)52)17-19-33(32)41(35)22-12-24-55(47,48)49/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52)/p-2	2-(5-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	833.00000	DY-732 dianion	[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C	C39H48N2O12S3	MZQYBBBRPWHZMI-UHFFFAOYSA-L		chebi:33554		formula	C39H48N2O12S3
chebi:127037				(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C27H35FN4O3/c1-19-15-32(20(2)18-33)27(34)24-13-21(9-7-11-30(3)4)14-29-26(24)35-25(19)17-31(5)16-22-8-6-10-23(28)12-22/h6,8,10,12-14,19-20,25,33H,11,15-18H2,1-5H3/t19-,20-,25-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC(=CC=C3)F)[C@H](C)CO	482.591	C27H35FN4O3	UOHQMYXKCBJNRU-UMEGOILYSA-N				lincs	LSM-38600;	;formula	C27H35FN4O3
chebi:39110				(Z)-pyrethrolone		InChI=1S/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3/b5-4-	CC1=C(C\\C=C/C=C)C(=O)CC1O	4-hydroxy-3-methyl-2-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-one	IVGYSSJKFLEVIX-PLNGDYQASA-N	C11H14O2	178.22766		chebi:39107		beilstein	2208018;	;formula	C11H14O2
chebi:104030				2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-phenylacetamide		InChI=1S/C21H21N3O/c1-16-9-11-17(12-10-16)19-14-23(21-8-5-13-24(19)21)15-20(25)22-18-6-3-2-4-7-18/h2-4,6-7,9-12,14H,5,8,13,15H2,1H3/p+1	CC1=CC=C(C=C1)C2=C[N+](=C3N2CCC3)CC(=O)NC4=CC=CC=C4	C21H22N3O	332.420	MKWPYROABAONGW-UHFFFAOYSA-O				lincs	LSM-15388;	;formula	C21H22N3O
chebi:115258				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzenesulfonamide		HSWIGQKLSXZYGZ-PHVLTXCSSA-N	537.672	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C29H35N3O5S/c1-20-17-30-21(2)19-37-27-15-12-24(16-26(27)29(33)32(3)18-28(20)36-4)31-38(34,35)25-13-10-23(11-14-25)22-8-6-5-7-9-22/h5-16,20-21,28,30-31H,17-19H2,1-4H3/t20-,21+,28-/m1/s1	C29H35N3O5S		chebi:24995		lincs	LSM-26715;	;formula	C29H35N3O5S
chebi:89670				DG(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(11Z)/0:0)		Diacylglycerol	BQHUTGIHYWQLEF-OCKRNHPSSA-N	1-Eicosapentaenoyl-2-vaccenoyl-sn-glycerol	DG(38:6)	Diglyceride	Diacylglycerol(20:5w3/18:1w7)	(2S)-3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,22-23,27,29,39,42H,3-4,6,8-10,12,15,18,20-21,24-26,28,30-38H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,23-22-,29-27-/t39-/m0/s1	Diacylglycerol(38:6)	DG(20:5n3/18:1n7)	640.977	DG(20:5w3/18:1w7)	Diacylglycerol(20:5n3/18:1n7)	DAG(20:5/18:1)	DAG(20:5w3/18:1w7)	DAG(38:6)	O(C[C@](CO)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])C(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	DG(20:5/18:1)	C41H68O5	Diacylglycerol(20:5/18:1)	DAG(20:5n3/18:1n7)		chebi:18035		hmdb	HMDB07565;	;pmid	20671299;	;formula	C41H68O5
chebi:111932				N-[(5R,6R,9R)-8-[cyclobutyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCC3	CAPXFCIRSRTCCK-MCFFVMPBSA-N	C24H35N3O5	445.553	InChI=1S/C24H35N3O5/c1-15-12-27(23(29)18-7-6-8-18)16(2)14-32-21-11-19(25-17(3)28)9-10-20(21)24(30)26(4)13-22(15)31-5/h9-11,15-16,18,22H,6-8,12-14H2,1-5H3,(H,25,28)/t15-,16-,22+/m1/s1		chebi:24995		lincs	LSM-23345;	;formula	C24H35N3O5
chebi:95662				1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-pyridinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CC=C3)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO	BUQVOPHSTBMFAQ-JXQFQVJHSA-N	InChI=1S/C27H31N5O4/c1-18-15-32(19(2)17-33)26(34)23-12-21(20-8-7-11-28-13-20)14-29-25(23)36-24(18)16-31(3)27(35)30-22-9-5-4-6-10-22/h4-14,18-19,24,33H,15-17H2,1-3H3,(H,30,35)/t18-,19-,24-/m0/s1	489.567	C27H31N5O4				lincs	LSM-7041;	;formula	C27H31N5O4
chebi:65747				12-deoxyphorbol-13-(3E,5E-decadienoate)		[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(=O)C\\C=C\\C=C\\CCCC)[C@@]2([H])C1(C)C	InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-24(32)36-29-16-20(3)30(35)22(25(29)27(29,4)5)15-21(18-31)17-28(34)23(30)14-19(2)26(28)33/h9-12,14-15,20,22-23,25,31,34-35H,6-8,13,16-18H2,1-5H3/b10-9+,12-11+/t20-,22+,23-,25-,28-,29+,30-/m1/s1	498.65090	AZEXNJIEBDRVJS-OSHOESKRSA-N	(1aR,1bS,4aR,7aS,7bR,8R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl (3E,5E)-deca-3,5-dienoate	C30H42O6		chebi:37532	chebi:15734	chebi:26878		pmid	7623051;	;formula	C30H42O6
chebi:41656				CCT-018159		OWPMENVYXDJDOW-UHFFFAOYSA-N	4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol	CCc1cc(-c2[nH]nc(C)c2-c2ccc3OCCOc3c2)c(O)cc1O	352.38380	4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrazol-5-yl]-6-ethylbenzene-1,3-diol	C20H20N2O4	CCT018159	CCT 018159	InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)				pdbechem	CT5;	;formula	C20H20N2O4;	;cas	171009-07-7;	;drugbank	DB07594;	;reaxys	25310995;	;pmid	16818523	21037799	17332351	17431102	23379601	15974572
chebi:85232				prostaglandin D2-1-glyceryl ester		2,3-dihydroxypropyl (5Z,13E,15S)-9alpha,15-dihydroxy-11-oxoprosta-5,13-dien-1-oate	prostaglandin D2-1-glycerol ester	1(3)-glycerylprostaglandin D2	PGD2-1-glyceryl ester	426.54360	AWSHXGOINMVSGP-LJAYCTNTSA-N	CCCCC[C@H](O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC(=O)OCC(O)CO)[C@@H](O)CC1=O	InChI=1S/C23H38O7/c1-2-3-6-9-17(25)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-16-18(26)15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,18?,19+,20+,21-/m0/s1	C23H38O7		chebi:26337	chebi:36132	chebi:35681	chebi:35759		hmdb	HMDB13653;	;reaxys	10128297;	;formula	C23H38O7;	;pmid	25290914
chebi:33480				diphosphide(.1-)		NDHYILTXGGVEAB-UHFFFAOYSA-N	InChI=1S/P2/c1-2/q-1	[P]=[P-]	61.94752	P2	P2(-)	.P=P(-)	[P2](.-)	diphosphide(1-)		chebi:33475		gmelin	674009;	;formula	P2
chebi:132953				suberate		octanedioic acid anions	suberates	suberate anions	suberic acid anions	octanedioic acid anion	suberate anion	suberic acid anion		chebi:35693		formula	
chebi:127485				(6S,7R,8R)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C27H23FN4O3	470.496	RFRREKCMRAAOSC-RMTZWNOUSA-N	C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5	InChI=1S/C27H23FN4O3/c28-21-9-11-22(12-10-21)30-27(35)31-15-23-26(24(17-33)32(23)25(34)16-31)20-7-5-18(6-8-20)3-4-19-2-1-13-29-14-19/h1-2,5-14,23-24,26,33H,15-17H2,(H,30,35)/t23-,24+,26-/m1/s1				lincs	LSM-39043;	;formula	C27H23FN4O3
chebi:126953				(2R,3R)-2-(hydroxymethyl)-1-[oxo(pyridin-4-yl)methyl]-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		C22H26N4O3	CCCNC(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C3=CC=NC=C3)CO)C4=CC=CC=C4	BPXDWACVEOBODR-RBUKOAKNSA-N	394.468	InChI=1S/C22H26N4O3/c1-2-10-24-21(29)25-14-22(15-25)19(16-6-4-3-5-7-16)18(13-27)26(22)20(28)17-8-11-23-12-9-17/h3-9,11-12,18-19,27H,2,10,13-15H2,1H3,(H,24,29)/t18-,19+/m0/s1				lincs	LSM-38516;	;formula	C22H26N4O3
chebi:77310				(E)-2-methylpentadec-2-enoyl-CoA(4-)		C37H60N7O17P3S	InChI=1S/C37H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)36(49)65-20-19-39-27(45)17-18-40-34(48)31(47)37(3,4)22-58-64(55,56)61-63(53,54)57-21-26-30(60-62(50,51)52)29(46)35(59-26)44-24-43-28-32(38)41-23-42-33(28)44/h16,23-24,26,29-31,35,46-47H,5-15,17-22H2,1-4H3,(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b25-16+/t26-,29-,30-,31+,35-/m1/s1	(E)-2-methylpentadec-2-enoyl-coenzyme A(4-)	2-methyl-(2E)-pentadecenoyl-CoA	WNGGEBDAVYDQDR-CKZWSVNZSA-J	999.89700	CCCCCCCCCCCC\\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:77331	chebi:83139		formula	C37H60N7O17P3S
chebi:120813				N-(3-pyridinylmethylideneamino)-2-pyridinamine		ZMTRKIYGCKYPTF-UHFFFAOYSA-N	C11H10N4	InChI=1S/C11H10N4/c1-2-7-13-11(5-1)15-14-9-10-4-3-6-12-8-10/h1-9H,(H,13,15)	C1=CC=NC(=C1)NN=CC2=CN=CC=C2	198.224				lincs	LSM-32256;	;formula	C11H10N4
chebi:59924				5,6,7,8-tetrahydrosarcinapterin(4-)		1-[4-({(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]-5-O-[5-O-({[(2S)-4-carboxylato-1-{[(1S)-1,3-dicarboxylatopropyl]amino}-1-oxobutan-2-yl]oxy}phosphinato)-alpha-DD-ribofuranosyl]-1-deoxy-D-ribitol	5,6,7,8-tetrahydrosarcinapterin	[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1	InChI=1S/C35H52N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14-15,18-22,25,27-29,34,37,40,43-44,49-51H,7-13H2,1-2H3,(H,39,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H4,36,38,41,42,53)/p-4/t14-,15+,18+,19+,20-,21+,22-,25+,27+,28-,29-,34+/m1/s1	C35H48N7O19P	DOMRFGVDYQUXCH-HXBMNFMZSA-J	901.76490	5,6,7,8-tetrahydrosarcinapterin tetraanion		chebi:35753		formula	C35H48N7O19P
chebi:62510				2-O-(alpha-D-glucopyranosyl)-D-glycerate		(R)-2-O-alpha-D-glucopyranosyl glycerate	OC[C@H]1O[C@H](O[C@H](CO)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7-,9-/m1/s1	O-alpha-D-glucopyranosyl-(1->2)-D-glycerate	267.21000	DDXCFDOPXBPUJC-CECBSOHTSA-M	2-O-(alpha-D-glucopyranosyl)-D-glycerate	C9H15O9	(2R)-2-(alpha-D-glucopyranosyloxy)-3-hydroxypropanoate		chebi:22390	chebi:36059		metacyc	CPD-9190;	;formula	C9H15O9;	;pmid	20061481	17369297
chebi:66053				1,3,5-trihydroxy-2-(2',2'-dimethyl-4'-isopropenyl)cyclopentanylxanthone		C23H24O5	2-[(1S,4S)-2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]-1,3,5-trihydroxy-9H-xanthen-9-one	6-deoxy-5-O-demethylpaxanthonin	Hypericum xanthone	AUUIZUXRGRVPCU-GXTWGEPZSA-N	InChI=1S/C23H24O5/c1-11(2)12-8-14(23(3,4)10-12)18-16(25)9-17-19(21(18)27)20(26)13-6-5-7-15(24)22(13)28-17/h5-7,9,12,14,24-25,27H,1,8,10H2,2-4H3/t12-,14+/m0/s1	[H][C@@]1(C[C@]([H])(c2c(O)cc3oc4c(O)cccc4c(=O)c3c2O)C(C)(C)C1)C(C)=C	380.43370		chebi:51149		pmid	15165152;	;formula	C23H24O5
chebi:125223				3-[(3aS,10bS)-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-5-prop-2-enyl-6,10b-dihydrooxazolo[4,5-d][2]benzazepin-3a-yl]propanoic acid tert-butyl ester		520.618	InChI=1S/C30H36N2O6/c1-5-17-32-20-22-9-6-7-10-24(22)26-30(28(32)35,16-15-25(34)38-29(2,3)4)31-27(37-26)21-11-13-23(14-12-21)36-19-8-18-33/h5-7,9-14,26,33H,1,8,15-20H2,2-4H3/t26-,30-/m0/s1	C30H36N2O6	GVCORLQDBGAANB-YZNIXAGQSA-N	CC(C)(C)OC(=O)CC[C@]12[C@H](C3=CC=CC=C3CN(C1=O)CC=C)OC(=N2)C4=CC=C(C=C4)OCCCO				lincs	LSM-36691;	;formula	C30H36N2O6
chebi:121997				3,4-dihydro-1H-isoquinolin-2-yl-(4-ethyl-5-thieno[3,2-b]pyrrolyl)methanone		CCN1C2=C(C=C1C(=O)N3CCC4=CC=CC=C4C3)SC=C2	310.415	JXLPIBCMUXRALJ-UHFFFAOYSA-N	C18H18N2OS	InChI=1S/C18H18N2OS/c1-2-20-15-8-10-22-17(15)11-16(20)18(21)19-9-7-13-5-3-4-6-14(13)12-19/h3-6,8,10-11H,2,7,9,12H2,1H3				lincs	LSM-33440;	;formula	C18H18N2OS
chebi:125461				3-(2-chloro-5-oxo-10-phenothiazinyl)-N,N-dimethyl-1-propanamine		CN(C)CCCN1C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)Cl	C17H19ClN2OS	InChI=1S/C17H19ClN2OS/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)22(21)17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3	334.865	QEPPAOXKZOTMPM-UHFFFAOYSA-N				lincs	LSM-36953;	;formula	C17H19ClN2OS
chebi:82263				Dibutyl succinate		CCCCOC(=O)CCC(=O)OCCCC	YUXIBTJKHLUKBD-UHFFFAOYSA-N	C12H22O4	230.30070	InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3				cas	141-03-7;	;kegg	C19143;	;formula	C12H22O4
chebi:102668				2-[(3S,6aR,8R,10aR)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		InChI=1S/C24H37N3O6S/c28-19-16-27(34(30,31)21-7-3-1-4-8-21)22-10-9-20(33-23(22)18-32-17-19)15-24(29)25-11-14-26-12-5-2-6-13-26/h1,3-4,7-8,19-20,22-23,28H,2,5-6,9-18H2,(H,25,29)/t19-,20+,22+,23-/m0/s1	495.634	BTHNBOLPOQRYCE-JVSAHFFESA-N	C24H37N3O6S	C1CCN(CC1)CCNC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3S(=O)(=O)C4=CC=CC=C4)O		chebi:35358		lincs	LSM-14015;	;formula	C24H37N3O6S
chebi:123529				1-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propan-2-ylurea		CC(C)NC(=O)N[C@H]1C=C[C@H](O[C@H]1CO)CC(=O)N2CCCCC2	339.431	BEBDRHVABAQOSM-KKUMJFAQSA-N	C17H29N3O4	InChI=1S/C17H29N3O4/c1-12(2)18-17(23)19-14-7-6-13(24-15(14)11-21)10-16(22)20-8-4-3-5-9-20/h6-7,12-15,21H,3-5,8-11H2,1-2H3,(H2,18,19,23)/t13-,14-,15-/m0/s1				lincs	LSM-34971;	;formula	C17H29N3O4
chebi:69713				Euphorbiaproliferin B, (rel)-		[H][C@]12[C@@H](OC(=O)CCC)[C@@](C)(C[C@]1(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O)[C@@H]2OC(C)=O)OC(=O)c1ccccc1	GLKWKFVTWFLQRO-NGGQJPHGSA-N	rel-2alpha,14alpha-di-O-benzoyl-3beta-O-butyryl-5alpha,7beta,10,15beta-tetra-O-acetyl-10,18-dihydromyrsinol	846.91200	InChI=1S/C46H54O15/c1-10-17-34(51)57-37-35-38(56-27(3)48)45-25-54-44(9,36(45)32(42(6,7)59-28(4)49)22-23-33(45)55-26(2)47)41(58-39(52)30-18-13-11-14-19-30)46(35,60-29(5)50)24-43(37,8)61-40(53)31-20-15-12-16-21-31/h11-16,18-23,32-33,35-38,41H,10,17,24-25H2,1-9H3/t32-,33+,35+,36-,37+,38+,41+,43+,44+,45+,46+/m0/s1	C46H54O15		chebi:36054	chebi:50477		pmid	21928782;	;formula	C46H54O15
chebi:112947				1-(2-furanylmethyl)-3-[[[4-(4-morpholinylsulfonyl)phenyl]-oxomethyl]amino]thiourea		424.497	C1COCCN1S(=O)(=O)C2=CC=C(C=C2)C(=O)NNC(=S)NCC3=CC=CO3	InChI=1S/C17H20N4O5S2/c22-16(19-20-17(27)18-12-14-2-1-9-26-14)13-3-5-15(6-4-13)28(23,24)21-7-10-25-11-8-21/h1-6,9H,7-8,10-12H2,(H,19,22)(H2,18,20,27)	SCLBTDFQKJNYEE-UHFFFAOYSA-N	C17H20N4O5S2		chebi:35358		lincs	LSM-24357;	;formula	C17H20N4O5S2
chebi:68946				alpha-dimorphecolic acid		C18H32O3	NPDSHTNEKLQQIJ-ZJHFMPGASA-N	296.44490	InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+	9-hydroxy-trans-10,cis-12-octadecadienoic acid	(+/-)-9-HODE	(10E,12Z)-9-Hydroxyoctadeca-10,12-dienoic acid	CCCCC\\C=C/C=C/C(O)CCCCCCCC(O)=O				pmid	22060189;	;formula	C18H32O3
chebi:27946		chebi:8289	chebi:26168		poly(D-galactosamine)		Poly(D-galactosamine)	poly(D-galactosamine)	(C6H11NO5)n				kegg	C03168;	;formula	(C6H11NO5)n
chebi:115414				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		495.572	InChI=1S/C26H33N5O5/c1-16-13-31(26(34)21-12-27-9-10-28-21)17(2)15-36-22-11-19(29-24(32)18-5-6-18)7-8-20(22)25(33)30(3)14-23(16)35-4/h7-12,16-18,23H,5-6,13-15H2,1-4H3,(H,29,32)/t16-,17-,23+/m0/s1	KUWUIGLKRHREQK-HKARXFIJSA-N	C26H33N5O5	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4		chebi:24995		lincs	LSM-26871;	;formula	C26H33N5O5
chebi:76006				poly[d(TC)].poly[d(GA)]		H4O2.(C19H25N5O13P2)n.(C20H24N10O11P2)n				pmid	7509814;	;formula	H4O2.(C19H25N5O13P2)n.(C20H24N10O11P2)n
chebi:62367				Ac-Cha-Arg-MeAla-Haic-NHCH(CH2OH)2		C[C@H](N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)NC1CCc2cccc3CC(N(C1=O)c23)C(=O)NC(CO)CO	Ac-(Cha)R(MeA)(Haic)-NHCH(CH2OH)2	UBDNQPJJUHGLOQ-GSVSKUDUSA-N	755.90400	N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl-N-{2-[(1,3-dihydroxypropan-2-yl)carbamoyl]-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indol-5-yl}-N2()-methyl-L-alaninamide	C37H57N9O8	InChI=1S/C37H57N9O8/c1-21(32(50)43-28-15-14-24-11-7-12-25-18-30(46(31(24)25)36(28)54)34(52)42-26(19-47)20-48)45(3)35(53)27(13-8-16-40-37(38)39)44-33(51)29(41-22(2)49)17-23-9-5-4-6-10-23/h7,11-12,21,23,26-30,47-48H,4-6,8-10,13-20H2,1-3H3,(H,41,49)(H,42,52)(H,43,50)(H,44,51)(H4,38,39,40)/t21-,27-,28?,29-,30?/m0/s1	Ac(Cha)Arg(MeA)(Haic)NHCH(CH2OH)2		chebi:48030		pmid	10841792;	;formula	C37H57N9O8
chebi:76503				monobutyrin		mono-n-butyrin	RIEABXYBQSLTFR-UHFFFAOYSA-N	1-monobutyrin	3-butyryloxypropane-1,2-diol	glycerol-alpha-mono-n-butyrate	CCCC(=O)OCC(O)CO	butanoic acid 2,3-dihydroxypropyl ester	C7H14O4	2,3-Dihydroxypropylbutyrat	162.18370	Butyrate de 2,3-dihydroxypropyle	2,3-dihydroxypropyl butanoate	2,3-dihydroxypropyl butyrate	alpha-monobutyrin	1-mono-n-butyrin	1-O-(butyryl)glycerol	1-butyrylglycerol	InChI=1S/C7H14O4/c1-2-3-7(10)11-5-6(9)4-8/h6,8-9H,2-5H2,1H3		chebi:35748	chebi:35759	chebi:50477		cas	557-25-5;	;pmid	14938210	1885616	3821138	5947037	15320786;	;formula	C7H14O4;	;reaxys	1722798
chebi:115983				N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C24H33N3O5S	475.603	InChI=1S/C24H33N3O5S/c1-17-14-26(3)18(2)16-32-22-12-11-19(25-33(29,30)20-9-7-6-8-10-20)13-21(22)24(28)27(4)15-23(17)31-5/h6-13,17-18,23,25H,14-16H2,1-5H3/t17-,18-,23+/m0/s1	BXKRIFOMXVJDTH-IUKKYPGJSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-27439;	;formula	C24H33N3O5S
chebi:68059				kabiramide G		910.06060	FBMVXDQBPTYEAM-RUWUMMDESA-N	C47H67N5O13	CO[C@@H](C[C@@H]1OC(=O)C[C@H](C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\\C=C\\C[C@H](OC)[C@H]1C)n2)OC(N)=O)[C@@H](C)CCC(=O)C(\\C)=C\\[C@H](C)\\C=C\\N(C)C=O	InChI=1S/C47H67N5O13/c1-27(16-17-52(7)26-53)18-30(4)37(54)15-14-29(3)40(59-9)22-41-32(6)39(58-8)12-11-13-42-49-35(24-61-42)45-51-36(25-63-45)46-50-34(23-62-46)44(60-10)31(5)38(55)20-28(2)19-33(64-47(48)57)21-43(56)65-41/h11,13,16-18,23-29,31-33,38-41,44,55H,12,14-15,19-22H2,1-10H3,(H2,48,57)/b13-11+,17-16+,30-18+/t27-,28+,29+,31+,32-,33+,38+,39+,40+,41+,44-/m1/s1		chebi:49193		pmid	21410162;	;formula	C47H67N5O13
chebi:99149				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		MARYDHBQWVLAFX-LCZYSZMCSA-N	572.649	C33H36N2O7	InChI=1S/C33H36N2O7/c36-20-30-32-28(27-16-23(8-11-29(27)42-32)35-33(38)22-12-14-39-15-13-22)17-26(41-30)18-31(37)34-19-21-6-9-25(10-7-21)40-24-4-2-1-3-5-24/h1-11,16,22,26,28,30,32,36H,12-15,17-20H2,(H,34,37)(H,35,38)/t26-,28-,30+,32+/m1/s1	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6		chebi:35618		lincs	LSM-10528;	;formula	C33H36N2O7
chebi:83892				N-(2-hydroxyicosenoyl)-(3-O-sulfo-D-galactosyl)sphingosine(1-)		2-OH-C20:1 galactosylceramide sulfate	3-O-sulfo-D-galactosyl-N-(2-hydroxyeicosenoyl)sphing-4-enine(1-)	N-(2-hydroxy-eicosenoyl)-(3-O-sulfo-D-galactosyl)-sphing-4-enine	3-O-sulfo-D-galactosyl-N-(2-hydroxyicosenoyl)sphing-4-enine(1-)	849.1864	C44H82NO12S	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC(=O)C(O)[*]	N-(2-hydroxyeicosenoyl)-(3-O-sulfo-D-galactosyl)sphingosine(1-)		chebi:83875		formula	C44H82NO12S
chebi:37792				cyclo-nonaoxidotritungstate(2-)		O9W3	695.51000	InChI=1S/9O.3W/q;;;;;;;2*-1;;;	cyclo-tri-mu-oxido-tris(dioxidotungstate)(2-)	[W3O9](2-)	hexaoxidotri-mu-oxido-triangulo-tritungstate(3W--W)(2-)	VFMOOLNNPFTQBN-UHFFFAOYSA-N	[O-][W]1(=O)O[W]([O-])(=O)O[W](=O)(=O)O1	[W3O6(mu-O)3](2-)				gmelin	2426763;	;formula	O9W3
chebi:36555		chebi:19414	chebi:32578		N-acetylanthranilic acid		2-Carboxyacetanilide	o-Acetoaminobenzoic acid	QSACCXVHEVWNMX-UHFFFAOYSA-N	o-Acetamidobenzoic acid	2-(Acetylamino)benzoic acid	C9H9NO3	CC(=O)Nc1ccccc1C(O)=O	2-(Acetylamino)-benzoic acid	2-acetamidobenzoic acid	179.17270	InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)	N-Acetylanthranilic acid		chebi:48470		cas	89-52-1;	;pdbechem	ZZ8;	;kegg	C06332;	;formula	C9H9NO3	179.17270;	;beilstein	880371;	;reaxys	880371
chebi:122108				7,8-dimethoxy-1,5-dimethyl-3-phenylpyrazolo[3,4-c]isoquinoline		CC1=NC2=C(C(=NN2C3=CC=CC=C3)C)C4=CC(=C(C=C14)OC)OC	XCXFZGWTAOVGKY-UHFFFAOYSA-N	333.385	InChI=1S/C20H19N3O2/c1-12-15-10-17(24-3)18(25-4)11-16(15)19-13(2)22-23(20(19)21-12)14-8-6-5-7-9-14/h5-11H,1-4H3	C20H19N3O2				lincs	LSM-33551;	;formula	C20H19N3O2
chebi:305790				thyroxine zwitterion		InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)	[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O	C15H11I4NO4	thyroxine	776.87000	XUIIKFGFIJCVMT-UHFFFAOYSA-N	2-Amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]-propionate	(2S)-2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate				formula	C15H11I4NO4
chebi:78422				1-oleoyl-2-acyl-sn-glycero-3-phosphoserine(1-)		1-(9Z)-octadecenoyl-2-acyl-sn-glycero-3-phosphoserine	C25H44NO10PR	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC([*])=O		chebi:57262		formula	C25H44NO10PR
chebi:126854				cyclopentyl-[(8R,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4CCCC4	InChI=1S/C26H37N3O2/c1-27(2)15-7-8-20-11-13-21(14-12-20)25-23-18-28(26(31)22-9-3-4-10-22)16-5-6-17-29(23)24(25)19-30/h11-14,22-25,30H,3-6,9-10,15-19H2,1-2H3/t23-,24+,25-/m0/s1	RUEQMWBYCIOYOY-GVAUOCQISA-N	C26H37N3O2	423.592				lincs	LSM-38417;	;formula	C26H37N3O2
chebi:75240				1-acyl-2-palmitoleoyl-sn-glycero-3-phosphocholine		1-acyl-2-(9Z)-hexadecenoyl-sn-phosphatidylcholine	C25H47NO8PR	1-acyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphocholine	CCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C		chebi:57643		formula	C25H47NO8PR
chebi:66819				oleoyl danshenxinkun A		560.76330	CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(C)C1=C(O)C(=O)c2c(ccc3c(C)cccc23)C1=O	CKCNLHQWTDJDRS-QXMHVHEDSA-N	InChI=1S/C36H48O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31(37)41-25-27(3)32-34(38)30-24-23-28-26(2)20-19-21-29(28)33(30)36(40)35(32)39/h11-12,19-21,23-24,27,39H,4-10,13-18,22,25H2,1-3H3/b12-11-	2-(3-hydroxy-8-methyl-1,4-dioxo-1,4-dihydrophenanthren-2-yl)propyl (9Z)-octadec-9-enoate	C36H48O5		chebi:25830	chebi:35748		pmid	11374966;	;formula	C36H48O5;	;reaxys	8886925
chebi:63005				sodium nitrate		[Na+].[O-][N+]([O-])=O	Chile saltpeter	Niter	Nitric acid, sodium salt	sodium nitrate	NNaO3	InChI=1S/NO3.Na/c2-1(3)4;/q-1;+1	Nitrate of soda	Sodium saltpeter	Sodium(I) nitrate (1:1)	84.99470	Nitric acid sodium salt (1:1)	Nitric acid monosodium salt	Nitrate de sodium	Cubic niter	sodium trioxidonitrate(1-)	VWDWKYIASSYTQR-UHFFFAOYSA-N				wikipedia	Sodium_nitrate;	;cas	7631-99-4;	;reaxys	11343077;	;formula	NNaO3
chebi:105395				2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]-2,3-dihydro-1H-pyrazin-6-one		244.290	CMVKBJUYNJFIIO-UHFFFAOYSA-N	C14H16N2O2	InChI=1S/C14H16N2O2/c1-9-3-5-11(6-4-9)13(17)7-12-14(18)16-10(2)8-15-12/h3-6,10H,7-8H2,1-2H3,(H,16,18)	CC1CN=C(C(=O)N1)CC(=O)C2=CC=C(C=C2)C		chebi:76224		lincs	LSM-16758;	;formula	C14H16N2O2
chebi:60745				3-O-SO3-beta-D-GlcA-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)]2-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		1637.62900	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 3-O-sulfo-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	3-O-SO3-beta-D-GlcpA-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]2-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	C65H110N3O42SR	SGGL-2	HexLK1	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]7O)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	HNK-1 glycolipid	3-O-SO3-beta-D-GlcA-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	3-O-SO3-beta-D-GlcpA-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	IV3SO4GlcA-nLc6-Cer		chebi:36640		kegg	G00390;	;pmid	1868905;	;formula	C65H110N3O42SR
chebi:20030				3-hexenal		InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3	98.14300	GXANMBISFKBPEX-UHFFFAOYSA-N	C6H10O	CCC=CCC=O	hex-3-enal		chebi:24578		cas	4440-65-7;	;reaxys	1739452;	;formula	C6H10O
chebi:104479				1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		498.619	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3	DRUGZYWRQAVALM-IMWIBFENSA-N	InChI=1S/C26H38N6O4/c1-17(2)29-26(34)30-21-7-8-23-22(9-21)25(33)31(5)14-24(35-6)18(3)12-32(19(4)15-36-23)13-20-10-27-16-28-11-20/h7-11,16-19,24H,12-15H2,1-6H3,(H2,29,30,34)/t18-,19+,24+/m1/s1	C26H38N6O4		chebi:24995		lincs	LSM-15843;	;formula	C26H38N6O4
chebi:53445				alpha-D-Manp-(1->6)-D-Manp		C12H22O11	OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	6-O-alpha-D-mannopyranosyl-D-mannopyranose	DLRVVLDZNNYCBX-FZFXURTHSA-N	alpha-D-mannopyranosyl-(1->6)-D-mannopyranose	alpha-D-Man-(1->6)-D-Man	M2(6)	342.29650	InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12+/m1/s1	(Man)2	Neoglyco interleukin-1a				beilstein	1292769;	;kegg	G00756;	;pmid	9761869	1368530	9621106;	;formula	C12H22O11;	;reaxys	1292769
chebi:85967				methoxyaurone		methoxyaurones		chebi:35618		formula	
chebi:52301				HOxAsH-bis(1,2-ethanedithiol)		HOxAsH-EDT2	4,5-di-1,3,2-dithiarsolan-2-yl-3,6-dihydroxy-9H-xanthen-9-one	C17H14As2O4S4	InChI=1S/C17H14As2O4S4/c20-11-3-1-9-15(22)10-2-4-12(21)14(19-26-7-8-27-19)17(10)23-16(9)13(11)18-24-5-6-25-18/h1-4,20-21H,5-8H2	RMVJBEHVAKJRPD-UHFFFAOYSA-N	560.39400	Oc1ccc2c(oc3c([As]4SCCS4)c(O)ccc3c2=O)c1[As]1SCCS1				formula	C17H14As2O4S4
chebi:8064				phenformin		fenformina	DBI	NC(=N)NC(=N)NCCc1ccccc1	C10H15N5	phenforminum	phenformine	ICFJFFQQTFMIBG-UHFFFAOYSA-N	N-(2-phenylethyl)imidodicarbonimidic diamide	phenformin	InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)	205.25960				wikipedia	Phenformin;	;lincs	LSM-2233;	;kegg	C07673	D08351;	;hmdb	HMDB15050;	;formula	C10H15N5;	;drugbank	DB00914;	;cas	114-86-3;	;patent	US3057780	WO2010114805	US2961377;	;pmid	20188727	16567854	23612073	23322141	18239244	22361631	22036620	23475884	23548904;	;reaxys	1977317
chebi:133852				azanigerone A		C19H22O7	362.375	InChI=1S/C19H22O7/c1-5-10(2)6-11(3)18(24)26-19(4)15(20)8-12-7-14(17(22)23)25-9-13(12)16(19)21/h7-11H,5-6H2,1-4H3,(H,22,23)	C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(OC2)C(O)=O	GIDMWMOVOCXADR-UHFFFAOYSA-N				formula	C19H22O7
chebi:44189				(1R)-2-[(cyanomethyl)amino]-1-(\{[2-(difluoromethoxy)benzyl]sulfonyl\}methyl)-2-oxoethyl morpholine-4-carboxylate		[H]N(C(=O)[C@@]([H])(OC(=O)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])C([H])([H])S(=O)(=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1OC([H])(F)F)C([H])([H])C#N	461.43817	InChI=1S/C18H21F2N3O7S/c19-17(20)29-14-4-2-1-3-13(14)11-31(26,27)12-15(16(24)22-6-5-21)30-18(25)23-7-9-28-10-8-23/h1-4,15,17H,6-12H2,(H,22,24)/t15-/m0/s1	C18H21F2N3O7S	(1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE	(1R)-2-[(cyanomethyl)amino]-1-({[2-(difluoromethoxy)benzyl]sulfonyl}methyl)-2-oxoethyl morpholine-4-carboxylate	YKWHKILAGONYKL-HNNXBMFYSA-N		chebi:23003	chebi:18379	chebi:29347		pdbechem	MO9;	;formula	C18H21F2N3O7S
chebi:23247				cinnamamides				chebi:51751		
chebi:118143				1-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(2-methoxyphenyl)urea		XNNPHUWWMNRDCG-FBILRYNDSA-N	493.596	COC1=CC=CC=C1NC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	InChI=1S/C28H35N3O5/c1-35-25-10-6-5-9-23(25)29-28(34)30-24-12-11-22(36-26(24)19-32)18-27(33)31-15-13-21(14-16-31)17-20-7-3-2-4-8-20/h2-12,21-22,24,26,32H,13-19H2,1H3,(H2,29,30,34)/t22-,24+,26-/m0/s1	C28H35N3O5				lincs	LSM-29592;	;formula	C28H35N3O5
chebi:30883		chebi:1922	chebi:20467		4-oxoglutaramic acid		145.11342	C5H7NO4	5-amino-4,5-dioxopentanoic acid	NC(=O)C(=O)CCC(O)=O	UGKYJAWJZICPEX-UHFFFAOYSA-N	InChI=1S/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)		chebi:35950		beilstein	1766302;	;kegg	C05572;	;formula	C5H7NO4
chebi:70541				rel-1,2-Dihydro-5-hydroxy-9'S-methyl-6alpha,7alpha-epoxy-12beta-acetoxy-9,13,14-ortho-1alpha-decenoate-resiniferonol-10'-oic acid		UGAHMCXUTHWKOB-KPSABLMMSA-N	InChI=1S/C32H46O10/c1-15(2)31-24(38-19(6)34)18(5)32-21-25-28(14-33,39-25)27(36)30(37)22(32)20(17(4)23(30)35)16(3)12-10-8-7-9-11-13-29(41-31,42-32)40-26(21)31/h16-18,20-22,24-27,33,36-37H,1,7-14H2,2-6H3/t16-,17-,18+,20-,21-,22+,24+,25-,26+,27+,28-,29?,30+,31-,32+/m0/s1	C32H46O10	[H][C@]12[C@@H](C)CCCCCCC[C@@]34O[C@@H]5[C@]6([H])[C@]7([H])O[C@]7(CO)[C@@H](O)[C@](O)(C(=O)[C@H]1C)[C@]2([H])[C@@]6(O3)[C@H](C)[C@@H](OC(C)=O)[C@@]5(O4)C(C)=C	590.70160				pmid	21049973;	;formula	C32H46O10
chebi:115156				disodium fumarate		Sodium fumarate	disodium (2E)-but-2-enedioate	160.036	E365	Fumaric acid, disodium salt	C4H2Na2O4	[Na+].C(/C=C/C([O-])=O)([O-])=O.[Na+]	InChI=1S/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/b2-1+;;	MSJMDZAOKORVFC-SEPHDYHBSA-L				cas	17013-01-3;	;wikipedia	Sodium_fumarate;	;reaxys	4301302;	;formula	C4H2Na2O4
chebi:94454				3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenoxyethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		C16H18N2O5S	BPLBGHOLXOTWMN-UHFFFAOYSA-N	CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C	InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)	350.391		chebi:17334		lincs	LSM-5173;	;formula	C16H18N2O5S
chebi:69161				Apetaline A		FADRDHDLIJSOGO-NVGWCTLGSA-N	C30H35N5O6	561.62880	[H][C@]12CCN(C(=O)[C@@H](NC(=O)C(\\C)=N/O)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\\C=C/c1ccc(O2)cc1	InChI=1S/C30H35N5O6/c1-18(2)25(33-27(36)19(3)34-40)30(39)35-16-14-24-26(35)29(38)32-23(17-21-7-5-4-6-8-21)28(37)31-15-13-20-9-11-22(41-24)12-10-20/h4-13,15,18,23-26,40H,14,16-17H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)/b15-13-,34-19-/t23-,24-,25-,26-/m0/s1		chebi:23449		pmid	22148241;	;formula	C30H35N5O6
chebi:36986		chebi:14584	chebi:11622	chebi:19700		mesaconate(2-)		C5H4O4	(2E)-2-methylbut-2-enedioate	2-Methylfumarate	C\\C(=C/C([O-])=O)C([O-])=O	InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2+	128.08290	mesaconate	HNEGQIOMVPPMNR-NSCUHMNNSA-L	Mesaconate	methylfumarate		chebi:28965		kegg	C01732;	;formula	C5H4O4
chebi:119319				LSM-30768		BOHOTNADZNISIN-VDWGHMIBSA-N	C30H36N2O3	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO	472.620	InChI=1S/C30H36N2O3/c1-22-17-32(23(2)20-33)30(34)28-16-10-9-15-27(28)26-14-8-7-13-25(26)21-35-29(22)19-31(3)18-24-11-5-4-6-12-24/h4-16,22-23,29,33H,17-21H2,1-3H3/t22-,23-,29-/m1/s1				lincs	LSM-30768;	;formula	C30H36N2O3
chebi:66994		chebi:72020		N-hexacosanoylicosasphinganine		N-(hexacosanoyl)icosasphinganine	VPEAVPNLCFWDRE-YWPUXERESA-N	N-(hexacosanoyl)-eicosasphinganine	N-(hexacosanoyl)eicosasphinganine	InChI=1S/C46H93NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h44-45,48-49H,3-43H2,1-2H3,(H,47,50)/t44-,45+/m0/s1	N-hexacosanoyl-C20-sphinganine	708.23550	N-hexacosanoyleicosasphinganine	N-(hexacosanoyl)-C20-sphinganine	Cer(d20:0/26:0)	DHC-A 20:0/26:0	N-[(2S,3R)-1,3-dihydroxyicosan-2-yl]hexacosanamide	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC	C46H93NO3		chebi:71984		formula	C46H93NO3;	;lipid_maps_instance	LMSP02020028
chebi:102054				2-[(2S,4aS,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1R)-1-phenylethyl]acetamide		UIBIEJVTTJAUBZ-CJCBTBSHSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC4=C(C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)Cl)C(=O)N3C	C30H32ClN3O6S	598.112	InChI=1S/C30H32ClN3O6S/c1-19(20-6-4-3-5-7-20)32-29(35)17-23-11-14-26-28(40-23)18-39-27-15-10-22(16-25(27)30(36)34(26)2)33-41(37,38)24-12-8-21(31)9-13-24/h3-10,12-13,15-16,19,23,26,28,33H,11,14,17-18H2,1-2H3,(H,32,35)/t19-,23+,26+,28-/m1/s1		chebi:35358		lincs	LSM-13414;	;formula	C30H32ClN3O6S
chebi:37444				benzo-15-crown-5		268.30560	monobenzo-15-crown-5	C14H20O5	FNEPSTUXZLEUCK-UHFFFAOYSA-N	C1COCCOc2ccccc2OCCOCCO1	benzyl 15-crown-5	benzo-15-crown-5	InChI=1S/C14H20O5/c1-2-4-14-13(3-1)18-11-9-16-7-5-15-6-8-17-10-12-19-14/h1-4H,5-12H2	2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine	benzo[6]1,4,7,10,13-pentaoxacyclopentadecane		chebi:37408		cas	14098-44-3;	;beilstein	1624106;	;gmelin	5454;	;formula	C14H20O5
chebi:90793				prostaglandin H1(1-)		C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCCC)O)CCCCCCC([O-])=O	NTAYABHEVAQSJS-CDIPTNKSSA-M	353.474	prostaglandin H1	7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl}heptanoate	C20H33O5	InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h12-13,15-19,21H,2-11,14H2,1H3,(H,22,23)/p-1/b13-12+/t15-,16+,17+,18-,19+/m0/s1		chebi:62933	chebi:59326		pmid	10791960;	;formula	C20H33O5
chebi:118568				N-[(2S,3S,6R)-6-[2-[4-(4-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-methylbenzenesulfonamide		CC1=CC=CC=C1S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCN3C=C(N=N3)C4=CC=C(C=C4)F	InChI=1S/C23H27FN4O4S/c1-16-4-2-3-5-23(16)33(30,31)26-20-11-10-19(32-22(20)15-29)12-13-28-14-21(25-27-28)17-6-8-18(24)9-7-17/h2-9,14,19-20,22,26,29H,10-13,15H2,1H3/t19-,20+,22-/m1/s1	KDMIEVSCRLGCNO-RZUBCFFCSA-N	C23H27FN4O4S	474.550				lincs	LSM-30017;	;formula	C23H27FN4O4S
chebi:132072				N-arachidonoyl-gamma-aminobutyrate		C(C([O-])=O)CCNC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O	N-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-gamma-aminobutanoate	N-arachidonoyl-GABA(1-)	388.564	N-[(5Z,8Z,11Z,14Z)-icosatetraenoyl]-gamma-aminobutyrate	N-[(5Z,8Z,11Z,14Z)-icosatetraenoyl]-gamma-aminobutanoate	InChI=1S/C24H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)25-22-19-21-24(27)28/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-22H2,1H3,(H,25,26)(H,27,28)/p-1/b7-6-,10-9-,13-12-,16-15-	N-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-gamma-aminobutyrate	N-arachidonoyl-gamma-aminobutanoate	C24H38NO3	JKUDIEXTAYKJNX-DOFZRALJSA-M	N-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-gamma-aminobutanoate	4-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino}butanoate		chebi:133575	chebi:35757		pmid	17493578;	;formula	C24H38NO3
chebi:63283				2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose		2,4-diacetamido-2,4,6-trideoxy-beta-L-altropyranose	C[C@@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(C)=O	NRXWTRNYICXMBF-SGZWNVLDSA-N	InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/t4-,7-,8+,9-,10-/m0/s1	2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose	2,4-bis(acetylamino)-2,4,6-trideoxy-beta-L-altropyranose	C10H18N2O5	246.26030				reaxys	21131163;	;formula	C10H18N2O5
chebi:82470				Glycidyl stearate		OUQGOXCIUOCDNN-UHFFFAOYSA-N	InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h20H,2-19H2,1H3	CCCCCCCCCCCCCCCCCC(=O)OCC1CO1	340.54050	C21H40O3		chebi:32955	chebi:33308		cas	7460-84-6;	;kegg	C19427;	;formula	C21H40O3
chebi:91951				13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol		InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3	C32H47F5O3S	CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F	VWUXBMIQPBEWFH-UHFFFAOYSA-N	606.773				lincs	LSM-1895;	;formula	C32H47F5O3S
chebi:6365				Lamioside		Lamioside	KPUSIQDGYABESP-CJHMEAONSA-N	InChI=1S/C18H28O11/c1-7-6-26-16(28-15-13(24)12(23)11(22)9(5-19)27-15)14-17(3,29-8(2)20)4-10(21)18(7,14)25/h6,9-16,19,21-25H,4-5H2,1-3H3/t9-,10-,11-,12+,13-,14-,15+,16+,17+,18-/m1/s1	C18H28O11	CC(=O)O[C@@]1(C)C[C@@H](O)[C@@]2(O)[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C	420.409				kegg	C11645;	;knapsack	C00010597;	;formula	C18H28O11
chebi:34415				4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl		4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl	4-Hydroxy-PCB 187	Oc1c(Cl)c(Cl)c(c(Cl)c1Cl)-c1cc(Cl)c(Cl)cc1Cl	C12H3Cl7O	2,2',3,4',5,5',6-Heptachloro-4-biphenylol	InChI=1S/C12H3Cl7O/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,20H	RPXRFGDJHIVRSM-UHFFFAOYSA-N	411.323		chebi:26888	chebi:27096		cas	158076-68-7;	;kegg	C14382;	;formula	C12H3Cl7O
chebi:78347				3-linalylflaviolin-2-olate		3-linalylflaviolin(1-)	InChI=1S/C20H22O5/c1-5-20(4,8-6-7-11(2)3)16-18(24)15-13(17(23)19(16)25)9-12(21)10-14(15)22/h5,7,9-10,21-22,25H,1,6,8H2,2-4H3/p-1	3-linalylflaviolin	YLXGIQYXMIHMOL-UHFFFAOYSA-M	3-(3,7-dimethylocta-1,6-dien-3-yl)-5,7-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate	C20H21O5	341.37830	CC(C)=CCCC(C)(C=C)C1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O				pmid	17543953;	;formula	C20H21O5;	;metacyc	CPD-16656
chebi:123801				1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C29H42N4O5	526.669	InChI=1S/C29H42N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,34H,8-10,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21-,22-,27-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CNC	HNFJEPMYRFFBAZ-LFYAFONDSA-N		chebi:24995		lincs	LSM-35243;	;formula	C29H42N4O5
chebi:9160				single-stranded DNA		Single-stranded DNA	C10H19O14P3R2(C5H8O5PR)n		chebi:16991		kegg	C00271;	;formula	C10H19O14P3R2(C5H8O5PR)n
chebi:116629				2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one		235.281	C16H13NO	BMJBYWJCQGXHFI-UHFFFAOYSA-N	InChI=1S/C16H13NO/c18-16-14(11-12-7-9-17-10-8-12)6-5-13-3-1-2-4-15(13)16/h1-4,7-11H,5-6H2	C1CC(=CC2=CC=NC=C2)C(=O)C3=CC=CC=C31				lincs	LSM-28084;	;formula	C16H13NO
chebi:109681				1-(2-fluorophenyl)-3-(4-methoxy-2-nitrophenyl)urea		VLEFIHFSHCPVHS-UHFFFAOYSA-N	InChI=1S/C14H12FN3O4/c1-22-9-6-7-12(13(8-9)18(20)21)17-14(19)16-11-5-3-2-4-10(11)15/h2-8H,1H3,(H2,16,17,19)	305.262	COC1=CC(=C(C=C1)NC(=O)NC2=CC=CC=C2F)[N+](=O)[O-]	C14H12FN3O4		chebi:35618		lincs	LSM-21109;	;formula	C14H12FN3O4
chebi:64255				tunicamycin B3		InChI=1S/C38H64N4O16/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h15-16,19,21-23,26-37,43,45,48-53H,4-14,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)/t21-,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1	(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(13-methyltetradecanamido)-beta-D-galactopyranos-6-yl]uridine	[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	832.93200	XAFNQFHOQPRGAK-KTVOANSYSA-N	(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-13-methyltetradecanamide	tunicamycin VI	C38H64N4O16		chebi:33838		pmid	7061468;	;formula	C38H64N4O16
chebi:124932				2-amino-3-(3-methoxy-4-sulfooxyphenyl)-2-methylpropanoic acid		C11H15NO7S	MJKJLXUYCYMJFE-UHFFFAOYSA-N	305.306	CC(CC1=CC(=C(C=C1)OS(=O)(=O)O)OC)(C(=O)O)N	InChI=1S/C11H15NO7S/c1-11(12,10(13)14)6-7-3-4-8(9(5-7)18-2)19-20(15,16)17/h3-5H,6,12H2,1-2H3,(H,13,14)(H,15,16,17)		chebi:37919		lincs	LSM-36389;	;formula	C11H15NO7S
chebi:98510				LSM-9889		531.644	InChI=1S/C31H37N3O5/c1-21-17-34(22(2)19-35)30(36)28-15-8-7-14-27(28)26-13-6-5-10-23(26)20-39-29(21)18-33(3)31(37)32-24-11-9-12-25(16-24)38-4/h5-16,21-22,29,35H,17-20H2,1-4H3,(H,32,37)/t21-,22+,29-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@H](C)CO	WYYHNXRAZIWUBG-KERYWQKISA-N	C31H37N3O5				lincs	LSM-9889;	;formula	C31H37N3O5
chebi:116414				2-[4-oxo-2-[2-(2-pyridinylmethylidene)hydrazinyl]-5-thiazolyl]acetic acid		TWNZROGDCWQZOW-UHFFFAOYSA-N	278.289	InChI=1S/C11H10N4O3S/c16-9(17)5-8-10(18)14-11(19-8)15-13-6-7-3-1-2-4-12-7/h1-4,6,8H,5H2,(H,16,17)(H,14,15,18)	C1=CC=NC(=C1)C=NNC2=NC(=O)C(S2)CC(=O)O	C11H10N4O3S				lincs	LSM-27868;	;formula	C11H10N4O3S
chebi:27650		chebi:26909	chebi:9483		5,6,7,8-tetrahydrofolyl-L-glutamic acid		574.54352	InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/t13?,14-,15-/m0/s1	N-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-gamma-glutamyl-L-glutamic acid	THF-L-glutamate	C24H30N8O9	Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)Nc2c(=O)[nH]1	ZAOGJXDWOQXFBW-FGRDXJNISA-N	Tetrahydrofolyl-[Glu](2)		chebi:26908		kegg	C09332;	;formula	C24H30N8O9
chebi:94720				1-(3-chlorophenyl)-3-[5-[2-(4-thieno[3,2-d]pyrimidinylamino)ethyl]-2-thiazolyl]urea		InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)	C18H15ClN6OS2	C1=CC(=CC(=C1)Cl)NC(=O)NC2=NC=C(S2)CCNC3=NC=NC4=C3SC=C4	FAYAUAZLLLJJGH-UHFFFAOYSA-N	430.937				lincs	LSM-5795;	;formula	C18H15ClN6OS2
chebi:83283				piperalin		rac-3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate	C16H21Cl2NO2	330.24900		chebi:83286		agr	IND23278988;	;cas	3478-94-2;	;reaxys	1584693;	;formula	C16H21Cl2NO2;	;pesticides	piperalin
chebi:66295				rediocide F		InChI=1S/C45H52O13/c1-24-27-18-19-29(24)30(53-38(48)26-12-6-4-7-13-26)16-10-11-17-33(47)54-32-21-20-31-42(32,51)39(49)41(23-46)36(55-41)34-37-44(52,40(3,50)22-27)35-25(2)43(31,34)58-45(56-35,57-37)28-14-8-5-9-15-28/h4-17,24-25,27,29-32,34-37,39,46,49-52H,18-23H2,1-3H3/b16-10-,17-11+/t24-,25+,27+,29-,30+,31+,32-,34-,35-,36-,37+,39+,40+,41-,42+,43-,44-,45-/m0/s1	C45H52O13	[H][C@@]12CC[C@H](C[C@@](C)(O)[C@]3(O)[C@H]4O[C@]5(O[C@@H]3[C@]3([H])[C@@H]6O[C@]6(CO)[C@@H](O)[C@]6(O)[C@H](CC[C@@]6([H])[C@@]3(O5)[C@@H]4C)OC(=O)\\C=C\\C=C/[C@H]1OC(=O)c1ccccc1)c1ccccc1)[C@@H]2C	800.88660	IXYFWJDPNIHVPG-WLPVKWEMSA-N		chebi:32955	chebi:36054	chebi:37668	chebi:71989		reaxys	10143605;	;formula	C45H52O13;	;pmid	16204992
chebi:67147				fumigaclavine C(1+)		[H][C@@]12Cc3c([nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)C[NH+]2C)C(C)(C)C=C	367.50440	(8beta,9beta)-6,8-dimethyl-2-(2-methylbut-3-en-2-yl)ergolin-6-ium-9-yl acetate	fumigaclavine C	OSICWVVWEXKSBD-LFAYTRTRSA-O	InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/p+1/t13-,18+,20+,21-/m0/s1	C23H31N2O2				metacyc	CPD-12338	CPD-14469;	;formula	C23H31N2O2
chebi:116374				3,4,5-trimethoxy-N-[4-[(2-methyl-1-piperidinyl)sulfonyl]phenyl]benzamide		InChI=1S/C22H28N2O6S/c1-15-7-5-6-12-24(15)31(26,27)18-10-8-17(9-11-18)23-22(25)16-13-19(28-2)21(30-4)20(14-16)29-3/h8-11,13-15H,5-7,12H2,1-4H3,(H,23,25)	CJGSZAGZCQBGGW-UHFFFAOYSA-N	C22H28N2O6S	CC1CCCCN1S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC	448.534		chebi:22702		lincs	LSM-27828;	;formula	C22H28N2O6S
chebi:80574				2-Amino-3-methylbenzoate		151.16260	C8H9NO2	Cc1cccc(C(O)=O)c1N	WNAJXPYVTFYEST-UHFFFAOYSA-N	InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)		chebi:22495		cas	4389-45-1;	;kegg	C16571;	;formula	C8H9NO2
chebi:73				(-)-Acanthocarpan		OOCFJEXFOZXGCV-DLBZAZTESA-N	O[C@@]12COc3c4OCOc4ccc3[C@@H]1Oc1cc3OCOc3cc21	C17H12O7	InChI=1S/C17H12O7/c18-17-5-19-14-8(1-2-10-15(14)23-7-20-10)16(17)24-11-4-13-12(3-9(11)17)21-6-22-13/h1-4,16,18H,5-7H2/t16-,17+/m0/s1	328.274	(-)-Acanthocarpan		chebi:26377		cas	70285-12-0;	;kegg	C10198;	;knapsack	C00002506;	;formula	C17H12O7
chebi:118639				N-[(2R,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		C1C[C@@H]([C@@H](O[C@H]1CC(=O)N2CCC3=CC=CC=C3C2)CO)NC(=O)C4CCOCC4	InChI=1S/C23H32N2O5/c26-15-21-20(24-23(28)17-8-11-29-12-9-17)6-5-19(30-21)13-22(27)25-10-7-16-3-1-2-4-18(16)14-25/h1-4,17,19-21,26H,5-15H2,(H,24,28)/t19-,20+,21+/m1/s1	416.511	JLSMJUFCCBIUFG-HKBOAZHASA-N	C23H32N2O5				lincs	LSM-30088;	;formula	C23H32N2O5
chebi:99012				2-[(3R,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		InChI=1S/C20H28N2O4/c23-16-10-21-18-6-5-17(26-19(18)12-25-11-16)9-20(24)22-15-7-13-3-1-2-4-14(13)8-15/h1-4,15-19,21,23H,5-12H2,(H,22,24)/t16-,17-,18+,19-/m1/s1	C1C[C@H]2[C@@H](COC[C@@H](CN2)O)O[C@H]1CC(=O)NC3CC4=CC=CC=C4C3	VINMFOKKSKWMTO-AKHDSKFASA-N	360.448	C20H28N2O4				lincs	LSM-10391;	;formula	C20H28N2O4
chebi:82944				2-methoxyacetaminophen sulfate		4-(acetylamino)-3-methoxyphenyl hydrogen sulfate	InChI=1S/C9H11NO6S/c1-6(11)10-8-4-3-7(5-9(8)15-2)16-17(12,13)14/h3-5H,1-2H3,(H,10,11)(H,12,13,14)	4-acetamido-3-methoxyphenyl hydrogen sulfate	261.253	C=1(OS(O)(=O)=O)C=CC(=C(C1)OC)NC(C)=O	NZKKXAGORRATJB-UHFFFAOYSA-N	C9H11NO6S		chebi:25235	chebi:37919	chebi:22160		pmid	4850385;	;formula	C9H11NO6S
chebi:59219				ceruletide		ceruletide	ceruletidum	5-oxo-L-prolyl-L-glutaminyl-L-alpha-aspartyl-O-sulfo-L-tyrosyl-L-threonylglycyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalaninamide	cerulein	caerulein	1352.40500	InChI=1S/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1	ceruletida	C58H73N13O21S2	[H][C@](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	YRALAIOMGQZKOW-HYAOXDFASA-N		chebi:25676		wikipedia	Ceruletide;	;cas	17650-98-5;	;kegg	D03442;	;formula	C58H73N13O21S2;	;beilstein	5422487;	;drugbank	DB00403
chebi:112391				2,6,7,8-tetrahydrocyclopenta[2,3]thieno[2,4-d]pyrimidin-1-one		192.239	C9H8N2OS	InChI=1S/C9H8N2OS/c12-8-7-5-2-1-3-6(5)13-9(7)11-4-10-8/h4H,1-3H2,(H,10,11,12)	MZAZSAHKQBGEMA-UHFFFAOYSA-N	C1CC2=C(C1)SC3=C2C(=O)NC=N3				lincs	LSM-23803;	;formula	C9H8N2OS
chebi:15422		chebi:10789	chebi:22249	chebi:13236	chebi:10841	chebi:40938	chebi:2359		ATP		C10H16N5O13P3	InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1	adenosine 5'-(tetrahydrogen triphosphate)	Adenosine 5'-triphosphate	ATP	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O	ZKHQWZAMYRWXGA-KQYNXXCUSA-N	ADENOSINE-5'-TRIPHOSPHATE	H4atp	Adenosine triphosphate	507.18100		chebi:37045	chebi:37096		wikipedia	Adenosine_triphosphate;	;pdbechem	ATP;	;kegg	D08646	C00002;	;formula	C10H16N5O13P3;	;beilstein	73010;	;patent	US3079379;	;knapsack	C00001491;	;cas	56-65-5;	;hmdb	HMDB00538;	;gmelin	34857;	;drugbank	DB00171;	;reaxys	73010
chebi:91274				(7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosapentaenoic acid		FYXSGJODUCMLMK-RFPXNJKWSA-N	(7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosa-7,10,14,16,19-pentaenoic acid	C22H34O3	(13R)-hydroxy-(7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid	C(\\CC)=C\\C\\C=C/C=C/[C@@H](C/C=C\\C/C=C\\CCCCCC(=O)O)O	InChI=1S/C22H34O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,12-13,15-16,18,21,23H,2,5,8,10-11,14,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,16-13-,18-15+/t21-/m0/s1	346.504		chebi:15904	chebi:24654	chebi:26208		pmid	26236990;	;formula	C22H34O3
chebi:84343				6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole		InChI=1S/C10H10N2O3S/c11-6(10(14)15)1-5-2-7(13)9-8(3-5)16-4-12-9/h2-4,6,13H,1,11H2,(H,14,15)	UMUZRISCJNWXTN-UHFFFAOYSA-N	C10H10N2O3S	238.26300	NC(Cc1cc(O)c2ncsc2c1)C(O)=O	3-(4-hydroxy-1,3-benzothiazol-6-yl)alanine		chebi:83925		reaxys	1582822;	;formula	C10H10N2O3S;	;pmid	18435615
chebi:66551				largamide F		InChI=1S/C60H82BrN9O17/c1-29(2)47(66-51(77)32(6)62-52(78)40(63-55(81)45(75)28-71)12-10-11-35-17-20-38(73)21-18-35)56(82)68-49-34(8)87-60(86)48(30(3)4)67-54(80)43(27-37-19-23-44(74)39(61)25-37)69(9)59(85)50(33(7)72)70-46(76)24-22-41(58(70)84)64-53(79)42(65-57(49)83)26-36-15-13-31(5)14-16-36/h13-21,23,25,29-30,32-34,40-43,45-50,71-76H,10-12,22,24,26-28H2,1-9H3,(H,62,78)(H,63,81)(H,64,79)(H,65,83)(H,66,77)(H,67,80)(H,68,82)/t32-,33-,34+,40-,41-,42-,43-,45+,46+,47-,48-,49-,50-/m0/s1	1281.24700	C60H82BrN9O17	RHQKNCSUWKVICI-JLENUOFPSA-N	N-[(2R)-2,3-dihydroxypropanoyl]-5-(4-hydroxyphenyl)-L-norvalyl-L-alanyl-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-(3-bromo-4-hydroxybenzyl)-21-hydroxy-2-[(1S)-1-hydroxyethyl]-4,11-dimethyl-15-(4-methylbenzyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]-L-valinamide	[H][C@]12CC[C@@H](O)N(C1=O)[C@@]([H])([C@H](C)O)C(=O)N(C)[C@@H](Cc1ccc(O)c(Br)c1)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCc1ccc(O)cc1)NC(=O)[C@H](O)CO)C(C)C)C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)N2		chebi:35213		pmid	16930043;	;formula	C60H82BrN9O17;	;reaxys	10642969
chebi:16030		chebi:22228	chebi:13729	chebi:2464		acyldolichol		Acyldolichol	(C5H8)nC21H35O2R	acyldolichol	acyldolichols				kegg	C01884;	;formula	(C5H8)nC21H35O2R
chebi:86038				(9E)-octadec-9-enoylcarnitine		elaidic carnitine	O(C(CCCCCCC/C=C/CCCCCCCC)=O)C(CC(=O)[O-])C[N+](C)(C)C	InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12+	425.646	IPOLTUVFXFHAHI-OUKQBFOZSA-N	3-{[(9E)-octadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoate	C25H47NO4		chebi:86475		hmdb	HMDB06464;	;formula	C25H47NO4
chebi:58286				methyl-CoM(1-)		CSCCS([O-])(=O)=O	2-(methylsulfanyl)ethane-1-sulfonate	FGMRHOCVEPGURB-UHFFFAOYSA-M	methyl-coenzyme M anion	2-(methylsulfanyl)ethanesulfonate	methyl-CoM anion	methyl-coenzyme M	C3H7O3S2	155.21600	InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)/p-1	methyl-coenzyme M(1-)		chebi:33554		formula	C3H7O3S2
chebi:86410				1-decanoyl-2-oleoyl-sn-glycero-3-phosphocholine		(2R)-3-(decanoyloxy)-2-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(10:0/18:1(9Z))	LHGRLARXULFYPW-RZCWWDNZSA-N	InChI=1S/C36H70NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37(3,4)5)32-42-35(38)28-26-24-22-13-11-9-7-2/h17-18,34H,6-16,19-33H2,1-5H3/b18-17-/t34-/m1/s1	1-decanoyl-2-[(9Z)-octadecenoy]-sn-glycero-3-phosphocholine	675.91670	C36H70NO8P	CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC		chebi:87658	chebi:65293		formula	C36H70NO8P;	;lipid_maps_instance	LMGP01010392
chebi:94402				1-[(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine		WFNAKBGANONZEQ-UHFFFAOYSA-N	300.826	CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl	InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3	C18H21ClN2				lincs	LSM-5088;	;formula	C18H21ClN2
chebi:61201				beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol		C79H130O28P2	InChI=1S/C79H130O28P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-98-108(94,95)107-109(96,97)106-78-69(90)67(88)71(61(47-82)101-78)102-77-70(91)72(63(84)60(46-81)99-77)103-79-74(65(86)62(83)59(45-80)100-79)105-76-68(89)64(85)66(87)73(104-76)75(92)93/h23,25,27,29,31,33,35,37,39,41,43,59-74,76-91H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,92,93)(H,94,95)(H,96,97)/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,76+,77+,78-,79-/m1/s1	1589.80820	BZESDHPZHQIIGZ-LNZPCPEVSA-N	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O	alpha-D-glucopyranuronosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl 3-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl] dihydrogen diphosphate		chebi:26186		pmid	9537354	18854951	7683019;	;formula	C79H130O28P2
chebi:101830				2-[(2R,4aR,12aR)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide		389.446	InChI=1S/C20H27N3O5/c1-4-21-19(25)10-14-6-7-16-18(28-14)11-27-17-8-5-13(22-12(2)24)9-15(17)20(26)23(16)3/h5,8-9,14,16,18H,4,6-7,10-11H2,1-3H3,(H,21,25)(H,22,24)/t14-,16-,18+/m1/s1	CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)C)C(=O)N2C	WVVDCAKHEAPTNY-KYJSFNMBSA-N	C20H27N3O5		chebi:22160		lincs	LSM-13192;	;formula	C20H27N3O5
chebi:113296				(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)N=N2)[C@@H](C)CO	InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)9-6-10-31-13-20(28-29-31)16-35-22(17)14-30(3)12-19-7-4-5-8-21(19)24(25,26)27/h4-5,7-8,13,17-18,22,33H,6,9-12,14-16H2,1-3H3/t17-,18-,22+/m0/s1	ZTOSEQHRKGCZOZ-NPPFBWRTSA-N	C24H34F3N5O3	497.555		chebi:24995		lincs	LSM-24707;	;formula	C24H34F3N5O3
chebi:35330				spheroidene		FJOCMTHZSURUFA-AXYGSFPTSA-N	C41H60O	COC(C)(C)C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	3,4-didehydro-1,2,7',8'-tetrahydro-1-methoxy-psi,psi-carotene	all-trans-spheroidene	(6E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,24,26,28-dodecaene	InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+	568.91450	spheroidene	1-methoxy-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-carotene		chebi:35329		beilstein	1717788;	;kegg	C15900;	;come	MOL000050;	;formula	C41H60O;	;lipid_maps_instance	LMPR01070119;	;cas	13836-61-8;	;pmid	8167135	2687022	4541982	21604722	19136077	2551387	4544066	17617552;	;knapsack	C00000930;	;reaxys	1717788
chebi:99697				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		AJAMEWYBAUQISK-JZRJJGTOSA-N	552.641	InChI=1S/C29H32N2O7S/c1-36-21-8-5-9-23(15-21)39(34,35)31-20-10-11-26-24(14-20)25-16-22(37-27(18-32)29(25)38-26)17-28(33)30-13-12-19-6-3-2-4-7-19/h2-11,14-15,22,25,27,29,31-32H,12-13,16-18H2,1H3,(H,30,33)/t22-,25-,27-,29+/m0/s1	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCCC5=CC=CC=C5	C29H32N2O7S		chebi:35358		lincs	LSM-11076;	;formula	C29H32N2O7S
chebi:91382				6-amino-N-[3-[4-(4-morpholinyl)-2-pyrido[2,3]furo[2,4-b]pyrimidinyl]phenyl]-3-pyridinecarboxamide		YBPIBGNBHHGLEB-UHFFFAOYSA-N	C1COCCN1C2=NC(=NC3=C2OC4=C3C=CC=N4)C5=CC(=CC=C5)NC(=O)C6=CN=C(C=C6)N	467.480	InChI=1S/C25H21N7O3/c26-19-7-6-16(14-28-19)24(33)29-17-4-1-3-15(13-17)22-30-20-18-5-2-8-27-25(18)35-21(20)23(31-22)32-9-11-34-12-10-32/h1-8,13-14H,9-12H2,(H2,26,28)(H,29,33)	C25H21N7O3				lincs	LSM-1109;	;formula	C25H21N7O3
chebi:69485				Spiruchostatin C		563.75100	(1S,5S,6R,9S,15E,20R)-6-[(2S)-2-Butanyl]-5-hydroxy-20-[2-(methylsulfinyl)ethyl]-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone	C23H37N3O7S3	[H][C@@]1(NC(=O)[C@H]2CSSCC\\C=C\\[C@H](CC(=O)N[C@H](CCS(C)=O)C(=O)N2)OC(=O)C[C@@H]1O)[C@@H](C)CC	InChI=1S/C23H37N3O7S3/c1-4-14(2)21-18(27)12-20(29)33-15-7-5-6-9-34-35-13-17(23(31)26-21)25-22(30)16(8-10-36(3)32)24-19(28)11-15/h5,7,14-18,21,27H,4,6,8-13H2,1-3H3,(H,24,28)(H,25,30)(H,26,31)/b7-5+/t14-,15+,16+,17+,18-,21+,36?/m0/s1	DISXKJJDDVRQSD-KLMIADJASA-N		chebi:90234	chebi:35213		pmid	21967146;	;formula	C23H37N3O7S3
chebi:124299				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		MBBKRZVZTMIJAL-DGUDUIIESA-N	InChI=1S/C29H38N4O6/c1-18-15-33(19(2)17-34)27(35)14-21-13-23(30-28(36)20-5-6-20)9-12-25(21)39-26(18)16-32(3)29(37)31-22-7-10-24(38-4)11-8-22/h7-13,18-20,26,34H,5-6,14-17H2,1-4H3,(H,30,36)(H,31,37)/t18-,19-,26-/m0/s1	C29H38N4O6	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	538.636				lincs	LSM-35741;	;formula	C29H38N4O6
chebi:86592				buddlenol A		UYNCCRHOWNHDMT-AATRIKPKSA-N	C31H34O11	582.59510	InChI=1S/C31H34O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-14,21,27-29,33-36H,15-16H2,1-4H3/b6-5+	(2E)-3-[2-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal	COc1cc(\\C=C\\C=O)cc2C(CO)C(Oc12)c1cc(OC)c(OC(CO)C(O)c2ccc(O)c(OC)c2)c(OC)c1		chebi:15734	chebi:17478	chebi:51681		reaxys	6554125;	;formula	C31H34O11;	;pmid	23845552	11270737
chebi:126148				1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(3-methoxyphenyl)methyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-propanone		CCC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC(=CC=C5)OC	InChI=1S/C26H31N3O4/c1-4-23(31)29-15-26(16-29)14-28(12-17-6-5-7-18(10-17)32-2)22(13-30)25-24(26)20-9-8-19(33-3)11-21(20)27-25/h5-11,22,27,30H,4,12-16H2,1-3H3/t22-/m1/s1	449.543	MHGHPTUGNNKJHC-JOCHJYFZSA-N	C26H31N3O4				lincs	LSM-37715;	;formula	C26H31N3O4
chebi:76438				(2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA(4-)		FLCCMDDFGTYXEW-PGAAPNDCSA-J	(2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA	C57H92N7O17P3S	2trans,21cis,24cis,27cis,30cis-hexatriacontapentaenoyl-CoA(4-)	1272.36300	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C57H96N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h8-9,11-12,14-15,17-18,36-37,44-46,50-52,56,67-68H,4-7,10,13,16,19-35,38-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-4/b9-8-,12-11-,15-14-,18-17-,37-36+/t46-,50-,51-,52+,56-/m1/s1	(2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,21Z,24Z,27Z,30Z)-hexatriaconta-2,21,24,27,30-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}		chebi:58856		formula	C57H92N7O17P3S
chebi:129364				(6R,7R,8R)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		KVDPTJOHHVUPNF-BBTUJRGHSA-N	C21H24N2O4	InChI=1S/C21H24N2O4/c1-27-13-20(26)22-10-17-21(18(12-24)23(17)19(25)11-22)16-8-6-15(7-9-16)5-4-14-2-3-14/h6-9,14,17-18,21,24H,2-3,10-13H2,1H3/t17-,18-,21+/m0/s1	COCC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4	368.427				lincs	LSM-40915;	;formula	C21H24N2O4
chebi:103641				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	610.785	InChI=1S/C34H50N4O6/c1-23(2)35-34(42)37(6)21-31-24(3)20-38(25(4)22-39)33(41)29-19-28(36-32(40)18-27-13-8-7-9-14-27)15-16-30(29)44-26(5)12-10-11-17-43-31/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H,35,42)(H,36,40)/t24-,25+,26-,31-/m0/s1	C34H50N4O6	JEEWDARUSPNTGW-XZSHTLEFSA-N		chebi:24995		lincs	LSM-14985;	;formula	C34H50N4O6
chebi:52099				exciton		Lds-751	FWTLKTVVDHEQMM-UHFFFAOYSA-M	Styryl 8 perchlorate	434.93600	InChI=1S/C21H23N2S.ClHO4/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;2-1(3,4)5/h5-16H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1	C21H23ClN2O4S	2-{4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-3-ethyl-1,3-benzothiazol-3-ium perchlorate	[O-]Cl(=O)(=O)=O.[H]C(C=C([H])c1ccc(cc1)N(C)C)=Cc1sc2ccccc2[n+]1CC				cas	76433-29-9;	;kegg	C11601;	;formula	C21H23ClN2O4S
chebi:91728				N-[2-furanyl-(8-hydroxy-7-quinolinyl)methyl]-2-methylpropanamide		C18H18N2O3	CC(C)C(=O)NC(C1=C(C2=C(C=CC=N2)C=C1)O)C3=CC=CO3	InChI=1S/C18H18N2O3/c1-11(2)18(22)20-16(14-6-4-10-23-14)13-8-7-12-5-3-9-19-15(12)17(13)21/h3-11,16,21H,1-2H3,(H,20,22)	310.348	PBZYAPZLINAHET-UHFFFAOYSA-N				lincs	LSM-1588;	;formula	C18H18N2O3
chebi:115342				N-[(5R,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		GETIABPODKAIIC-AVYPCKFXSA-N	C22H33N3O5	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)C)C)OC)C	InChI=1S/C22H33N3O5/c1-7-21(27)23-17-8-9-18-19(10-17)30-13-15(3)25(16(4)26)11-14(2)20(29-6)12-24(5)22(18)28/h8-10,14-15,20H,7,11-13H2,1-6H3,(H,23,27)/t14-,15-,20-/m0/s1	419.515		chebi:24995		lincs	LSM-26799;	;formula	C22H33N3O5
chebi:101953				1-[(2S,3R,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(3-fluorophenyl)urea		C1C[C@H]([C@H](O[C@H]1CCNS(=O)(=O)C2=CC(=CC=C2)Cl)CO)NC(=O)NC3=CC(=CC=C3)F	FXPAFMKRDBMTQM-MISYRCLQSA-N	InChI=1S/C21H25ClFN3O5S/c22-14-3-1-6-18(11-14)32(29,30)24-10-9-17-7-8-19(20(13-27)31-17)26-21(28)25-16-5-2-4-15(23)12-16/h1-6,11-12,17,19-20,24,27H,7-10,13H2,(H2,25,26,28)/t17-,19-,20-/m1/s1	485.959	C21H25ClFN3O5S				lincs	LSM-13314;	;formula	C21H25ClFN3O5S
chebi:39275				bromomethane		MeBr	bromomethane	InChI=1S/CH3Br/c1-2/h1H3	methyl bromide	monobromomethane	Embafume	94.93852	CH3Br	BROMOMETHANE	[H]C([H])([H])Br	GZUXJHMPEANEGY-UHFFFAOYSA-N	Methylbromid	Brommethan	Monobrommethan				wikipedia	Bromomethane;	;beilstein	1209223;	;pdbechem	BMM;	;kegg	C18447;	;hmdb	HMDB31524;	;formula	CH3Br;	;gmelin	916;	;cas	74-83-9;	;pmid	23800997	18853797	17265727;	;reaxys	1209223
chebi:68544				beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-DMan-(1->3)-\{beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-DMan-(1->6)\}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc		C80H134N4O58	QUJATTOOVNRXDI-VNAIUMEASA-N	InChI=1S/C80H134N4O58/c1-17-37(96)47(106)54(113)73(122-17)120-16-32-61(45(104)33(69(119)125-32)81-20(4)92)134-70-34(82-21(5)93)46(105)60(28(12-89)130-70)135-78-59(118)66(140-80-68(53(112)43(102)27(11-88)129-80)142-72-36(84-23(7)95)65(139-77-58(117)51(110)41(100)25(9-86)127-77)63(30(14-91)132-72)137-75-56(115)49(108)39(98)19(3)124-75)44(103)31(133-78)15-121-79-67(52(111)42(101)26(10-87)128-79)141-71-35(83-22(6)94)64(138-76-57(116)50(109)40(99)24(8-85)126-76)62(29(13-90)131-71)136-74-55(114)48(107)38(97)18(2)123-74/h17-19,24-80,85-91,96-119H,8-16H2,1-7H3,(H,81,92)(H,82,93)(H,83,94)(H,84,95)/t17-,18-,19-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42+,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57+,58+,59-,60+,61+,62+,63+,64+,65+,66-,67-,68-,69+,70-,71-,72-,73+,74-,75-,76-,77-,78-,79-,80+/m0/s1	2079.91200	alpha-L-fucosyl-(1->6)-[alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-L-galactosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-N-acetyl-beta-D-glucosamine	beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-DManp-(1->3)-{beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-DManp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	6-deoxy-alpha-L-galactopyranosyl-(1->6)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-2Manalpha1-3[Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-2Manalpha1-6]Manbeta1-4GlcNAcbeta1-4(Fucalpha1-6)GlcNAcbeta				pmid	19443021;	;formula	C80H134N4O58
chebi:74458				(R)-3-hydroxytetradecanoyl-CoA		C35H62N7O18P3S	(R)-3-hydroxytetradecanoyl-coenzyme A	(R)-3-hydroxymyristoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxytetradecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	993.88900	InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t23-,24-,28-,29-,30+,34-/m1/s1	OXBHKMHNDGRDCZ-FZFQHCCSSA-N	CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(R)-3-hydroxymyristoyl-CoA		chebi:15456	chebi:20060	chebi:85348	chebi:33184		metacyc	CPD-14923;	;formula	C35H62N7O18P3S
chebi:61738				4,6-pyr-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-L-Rhap		InChI=1S/C23H37NO17/c1-6-16(13(29)14(30)19(32)36-6)39-21-15(31)18(11(27)8(4-25)37-21)40-20-10(24-7(2)26)12(28)17-9(38-20)5-35-23(3,41-17)22(33)34/h6,8-21,25,27-32H,4-5H2,1-3H3,(H,24,26)(H,33,34)/t6-,8+,9+,10+,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21+,23-/m0/s1	2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-L-rhamnopyranose	4,6-O-[(1S)-1-carboxyethylidene]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-L-rhamnose	2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-6-deoxy-beta-L-mannopyranose	C23H37NO17	FXUMBBXUKYGVPE-GNLDZZJHSA-N	599.53640	C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@@H]3[C@H](O)[C@H]2NC(C)=O)C(O)=O)[C@H]1O	4,6-pyr-beta-D-GlcNAc-(1->3)-alpha-D-Gal-(1->4)-beta-L-Rha				pmid	87460;	;formula	C23H37NO17
chebi:107171				(1R,5S)-6-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane		COC1=CC(=C(C=C1)C2=C(C=NN2)CN3C[C@@H]4CCC[C@H]3C4)F	315.386	C18H22FN3O	WQLOGZZEUSRGDC-OCCSQVGLSA-N	InChI=1S/C18H22FN3O/c1-23-15-5-6-16(17(19)8-15)18-13(9-20-21-18)11-22-10-12-3-2-4-14(22)7-12/h5-6,8-9,12,14H,2-4,7,10-11H2,1H3,(H,20,21)/t12-,14+/m1/s1				lincs	LSM-18525;	;formula	C18H22FN3O
chebi:44481				N-ethyl-1-(2-iodoadenin-9-yl)-1-deoxy-beta-D-ribofuranuronamide		434.19001	C12H15IN6O4	[H]O[C@]1([H])[C@]([H])(O[C@@]([H])(n2c([H])nc3c(nc(I)nc23)N([H])[H])[C@]1([H])O[H])C(=O)N([H])C([H])([H])C([H])([H])[H]	(2S,3S,4R,5R)-5-(6-amino-2-iodo-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide (non-preferred name)	InChI=1S/C12H15IN6O4/c1-2-15-10(22)7-5(20)6(21)11(23-7)19-3-16-4-8(14)17-12(13)18-9(4)19/h3,5-7,11,20-21H,2H2,1H3,(H,15,22)(H2,14,17,18)/t5-,6+,7-,11+/m0/s1	YEBHQRSEUJCFMN-QMWPFBOUSA-N	(2S,3S,4R,5R)-5-(6-AMINO-2-IODO-9H-PURIN-9-YL)-N-ETHYL-3,4-DIHYDROXYTETRAHYDROFURAN-2-CARBOXAMIDE		chebi:22260		pdbechem	NEI;	;formula	C12H15IN6O4
chebi:52730				5-alkenylresorcinol		109.10270	C6H5O2R	5-alkenylresorcinols	Oc1cc(O)cc([*])c1				formula	C6H5O2R
chebi:53084				N-(2,4-dinitrophenyl)-L-serine		C9H9N3O7	271.18370	DNP-Ser	N-(2,4-Dinitrophenyl)-L-serine	N-(2,4-dinitrophenyl)-L-serine	InChI=1S/C9H9N3O7/c13-4-7(9(14)15)10-6-2-1-5(11(16)17)3-8(6)12(18)19/h1-3,7,10,13H,4H2,(H,14,15)/t7-/m0/s1	SBQZBOCQYMVLTC-ZETCQYMHSA-N	OC[C@H](Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O				cas	1655-64-7;	;beilstein	2169458;	;pmid	14500876	23509012;	;formula	C9H9N3O7
chebi:32877		chebi:8409	chebi:8407	chebi:26265	chebi:26263		primary amine		16.02260	N[*]	Primary monoamine	RCH2NH2	primaeres Amin	primary amines	H2NR	R-NH2	Primary amine				kegg	C02580	C00893	C00375;	;formula	H2NR
chebi:33510		chebi:21230	chebi:21229		L-arabinonic acid		QXKAIJAYHKCRRA-YVZJFKFKSA-N	InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m0/s1	166.12930	L-arabinonic acid	OC[C@H](O)[C@H](O)[C@@H](O)C(O)=O	C5H10O6		chebi:33509		beilstein	1724269;	;cas	608-53-7;	;kegg	C00545;	;formula	C5H10O6
chebi:50487				cis,trans-hepta-2,4,6-trienoic acid		C7H8O2	FUCUVXOXNOUYJN-ICWBMWKASA-N	OC(=O)\\C=C/C=C/C=C	InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-	124.13722	(2Z,4E)-hepta-2,4,6-trienoic acid		chebi:50484		beilstein	7853871;	;formula	C7H8O2
chebi:133094				cyclo(L-Leu-L-Pro)		cyclo(Pro-Leu)	cyclo(L-Pro-L-Leu)	L-cyclo(Leucyloprolyl)	InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9-/m0/s1	210.273	cyclo(L-leucyl-L-prolyl)	C1C[C@@]2([H])C(N[C@H](C(N2C1)=O)CC(C)C)=O	(3S,8aS)-3-(2-methylpropyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione	cyclo(L-prolyl-L-leucyl)	cyclo(Leu-Pro)	Gancidin W	C11H18N2O2	SZJNCZMRZAUNQT-IUCAKERBSA-N	L,L-Cyclo(leucylprolyl)	L-cyclo(Leu-pro)	Cyclo-L-leu-L-pro	L-Leucyl-L-proline lactam		chebi:46761	chebi:24613		cas	2873-36-1;	;hmdb	HMDB34276;	;formula	C11H18N2O2;	;beilstein	85716;	;pmid	24698790	15574949	26945590	5007250;	;reaxys	85716
chebi:130467				LSM-42016		446.539	C27H30N2O4	POYXIPLFSJWUBD-KYPHJKQUSA-N	C1COCCC1C(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	InChI=1S/C27H30N2O4/c30-18-24-26(21-10-8-20(9-11-21)7-6-19-4-2-1-3-5-19)23-16-28(17-25(31)29(23)24)27(32)22-12-14-33-15-13-22/h1-11,22-24,26,30H,12-18H2/t23-,24-,26+/m0/s1				lincs	LSM-42016;	;formula	C27H30N2O4
chebi:121827				5-hydroxy-2-[[(4-methylphenyl)thio]methyl]-3-benzofurancarboxylic acid ethyl ester		InChI=1S/C19H18O4S/c1-3-22-19(21)18-15-10-13(20)6-9-16(15)23-17(18)11-24-14-7-4-12(2)5-8-14/h4-10,20H,3,11H2,1-2H3	CCOC(=O)C1=C(OC2=C1C=C(C=C2)O)CSC3=CC=C(C=C3)C	C19H18O4S	342.411	QOKRJIBOZKKPGI-UHFFFAOYSA-N				lincs	LSM-33270;	;formula	C19H18O4S
chebi:123971				4-[[[(2S,3S)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		UVOFBRDPHAWRDI-IUKKYPGJSA-N	C26H35N3O5	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@@H](C)CO	InChI=1S/C26H35N3O5/c1-17-13-29(18(2)16-30)25(31)21-7-6-8-22(27(3)4)24(21)34-23(17)15-28(5)14-19-9-11-20(12-10-19)26(32)33/h6-12,17-18,23,30H,13-16H2,1-5H3,(H,32,33)/t17-,18-,23+/m0/s1	469.574		chebi:22723		lincs	LSM-35413;	;formula	C26H35N3O5
chebi:99034				2-[(2R,4aS,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-phenylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide		C27H33N3O6	InChI=1S/C27H33N3O6/c1-30-22-10-9-20(16-25(31)28-12-13-34-2)36-24(22)17-35-23-11-8-19(15-21(23)27(30)33)29-26(32)14-18-6-4-3-5-7-18/h3-8,11,15,20,22,24H,9-10,12-14,16-17H2,1-2H3,(H,28,31)(H,29,32)/t20-,22+,24+/m1/s1	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CC=C4)CC(=O)NCCOC	CUJGJHGFROPBKV-SFLYRZDNSA-N	495.568		chebi:22160		lincs	LSM-10413;	;formula	C27H33N3O6
chebi:120157				1-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]-3-propan-2-ylurea		C19H31N3O5S	413.533	CC(C)NC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CCNS(=O)(=O)CC2=CC=CC=C2	WDDVSYGCEMHEAU-OKZBNKHCSA-N	InChI=1S/C19H31N3O5S/c1-14(2)21-19(24)22-17-9-8-16(27-18(17)12-23)10-11-20-28(25,26)13-15-6-4-3-5-7-15/h3-7,14,16-18,20,23H,8-13H2,1-2H3,(H2,21,22,24)/t16-,17-,18+/m0/s1				lincs	LSM-31600;	;formula	C19H31N3O5S
chebi:15838		chebi:12248	chebi:2254	chebi:20773		(7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanic acid		(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate	(7R)-7-(5-carboxy-5-oxopentanoyl)aminocephalosporinic acid	(6R,7R)-3-(acetoxymethyl)-7-[(5-carboxy-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	UKRMDFPJXIVYCZ-BXUZGUMPSA-N	[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(=O)C(O)=O)C(O)=O	7-(5-Carboxyl-5-oxopentanyl)-aminocephalosporinate	414.38700	InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/t11-,14-/m1/s1	C16H18N2O9S		chebi:23066		beilstein	5395497;	;kegg	C04712;	;formula	C16H18N2O9S
chebi:72837				1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-D-myo-inositol(1-)		1-16:0-2-18:1-phosphatidylinositol	C43H80O13P	PDLAMJKMOKWLAJ-KTBSNPQYSA-M	GPI(16:0/18:1)	16:0-18:1-PI	2-oleoyl-1-palmitoyl-sn-glycero-3-phospho-D-myo-inositol(1-)	(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\\CCCCCCCC)=O)(=O)[O-])O	InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/p-1/b18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1	1-palmitoyl-2-oleoyl-GPI	1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1D-myo-inositol)	1-palmitoyl-2-oleoyl-GPI (16:0/18:1)	PI(16:0/18:1)	PI(16:0/18:1(9Z))	836.063		chebi:74237	chebi:64875		metacyc	CPD-8320;	;formula	C43H80O13P
chebi:51615				4-dimethylamino-4'-nitrostilbene		N,N-dimethyl-4-[2-(4-nitrophenyl)vinyl]aniline	Amino-Nitrostilbene	268.31052	InChI=1S/C16H16N2O2/c1-17(2)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(19)20/h3-12H,1-2H3	NVLSIZITFJRWPY-UHFFFAOYSA-N	N,N-dimethyl-4-[2-(4-nitrophenyl)ethenyl]aniline	C16H16N2O2	[H]C(=C([H])c1ccc(cc1)[N+]([O-])=O)c1ccc(cc1)N(C)C	Benzenamine, N,N-dimethyl-4-(2-(4-nitrophenyl)ethenyl)-				cas	4584-57-0;	;beilstein	1820958;	;formula	C16H16N2O2
chebi:79998				5alpha-Androstan-3alpha-ol		InChI=1S/C19H32O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13-17,20H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1	Androstanol	C19H32O	276.45680	C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC2	DJTOLSNIKJIDFF-PHFHYRSDSA-N				cas	7657-50-3;	;kegg	C15638;	;formula	C19H32O
chebi:101024				1-cyclohexyl-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4	550.733	InChI=1S/C32H46N4O4/c1-23-20-36(18-17-25-11-7-5-8-12-25)24(2)22-40-29-16-15-27(34-32(38)33-26-13-9-6-10-14-26)19-28(29)31(37)35(3)21-30(23)39-4/h5,7-8,11-12,15-16,19,23-24,26,30H,6,9-10,13-14,17-18,20-22H2,1-4H3,(H2,33,34,38)/t23-,24+,30-/m1/s1	ONZMGLOOFFOJCP-FSGGQHMVSA-N	C32H46N4O4		chebi:24995		lincs	LSM-12397;	;formula	C32H46N4O4
chebi:112160				N-[4-[(4-hydroxyphenyl)-methylsulfamoyl]phenyl]acetamide		QNUMCSUIAGXGGL-UHFFFAOYSA-N	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N(C)C2=CC=C(C=C2)O	320.365	C15H16N2O4S	InChI=1S/C15H16N2O4S/c1-11(18)16-12-3-9-15(10-4-12)22(20,21)17(2)13-5-7-14(19)8-6-13/h3-10,19H,1-2H3,(H,16,18)		chebi:35358		lincs	LSM-23572;	;formula	C15H16N2O4S
chebi:78670				(8Z,11Z)-icosadienoyl-CoA(4-)		IDZIQDSITPCMGI-YJDSXOKISA-J	CCCCCCCC\\C=C/C\\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(8Z,11Z)-eicosadienoyl-coenzyme A(4-)	InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,14-15,28-30,34-36,40,51-52H,4-10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1	(8Z,11Z)-eicosadienoyl-CoA(4-)	(8Z,11Z)-eicosadienoyl-CoA	C41H66N7O17P3S	(8Z,11Z)-icosadienoyl-coenzyme A(4-)	1053.98800		chebi:77330	chebi:84947		formula	C41H66N7O17P3S
chebi:3205				buclizine		C28H33ClN2	1-(4-tert-butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazine	1-(p-tert-Butylbenzyl)-4-(4-chloro-alpha-phenylbenzyl)piperazine	buclizina	MOYGZHXDRJNJEP-UHFFFAOYSA-N	InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3	433.02780	buclizinum	buclizine	CC(C)(C)c1ccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1	Buclizine				wikipedia	Buclizine;	;beilstein	349567;	;kegg	D07547	C07777;	;hmdb	HMDB14498;	;formula	C28H33ClN2;	;drugbank	DB00354;	;cas	82-95-1;	;patent	GB1311286	US2709169;	;reaxys	349567;	;pmid	13620483	22469258	4387177	5304814	14428806
chebi:112173				2-(4-methoxyphenyl)-1-(2-methylprop-2-enyl)benzimidazole		CC(=C)CN1C2=CC=CC=C2N=C1C3=CC=C(C=C3)OC	LGDGDFSCRBKMNA-UHFFFAOYSA-N	278.349	C18H18N2O	InChI=1S/C18H18N2O/c1-13(2)12-20-17-7-5-4-6-16(17)19-18(20)14-8-10-15(21-3)11-9-14/h4-11H,1,12H2,2-3H3				lincs	LSM-23585;	;formula	C18H18N2O
chebi:19492				2-hydroxychromene-2,8-dicarboxylate		2-carboxy-2-hydroxy-8-carboxychromene		chebi:28965		um-bbd_compid	c0726;	;formula	
chebi:87846				3-hydroxy-O,5-dimethyl-L-tyrosine zwitterion		3-hydroxy-4-methoxy-5-methylphenylalanine zwitterion	3-hydroxy-O,5-dimethyltyrosine zwitterion	(2S)-2-azaniumyl-3-(3-hydroxy-4-methoxy-5-methylphenyl)propanoate	C1=C(C(=C(C=C1C[C@@H](C([O-])=O)[NH3+])O)OC)C	WCPBEUSWIVLNSK-QMMMGPOBSA-N	3-OH-5-Me-OMe-Tyr	5-hydroxy-3-methyl-O-methyl-L-tyrosine	C11H15NO4	3-hydroxy-4-methoxy-5-methyl-L-phenylalanine zwitterion	4O,5-dimethyl-3-hydroxy-L-tyrosine zwitterion	225.242	3-hydroxy-5-methyl-O-methyltyrosine zwitterion	InChI=1S/C11H15NO4/c1-6-3-7(4-8(12)11(14)15)5-9(13)10(6)16-2/h3,5,8,13H,4,12H2,1-2H3,(H,14,15)/t8-/m0/s1				metacyc	CPD-18029;	;formula	C11H15NO4;	;pmid	22187429
chebi:64042				3-aminobenzamide		m-aminobenzamide	NC(=O)c1cccc(N)c1	136.15120	meta-aminobenzamide	aniline-3-carboxamide	InChI=1S/C7H8N2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)	C7H8N2O	GSCPDZHWVNUUFI-UHFFFAOYSA-N	3-aminobenzamide	3-H2NC6H4CONH2	3-aminobenzoic acid amide		chebi:22702		cas	3544-24-9;	;lincs	LSM-4525;	;pmid	10751620	22266967	21595892	4070550	21113202	16310113;	;formula	C7H8N2O;	;reaxys	2802373
chebi:40108				O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE		402.47192	InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)	4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonamide	O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE	C18H22N6O3S	OWXORKPNCHJYOF-UHFFFAOYSA-N	[H]N([H])S(=O)(=O)c1c([H])c([H])c(N([H])c2nc(OC([H])([H])C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])c3nc([H])n([H])c3n2)c([H])c1[H]				lincs	LSM-4287;	;pdbechem	4SP;	;formula	C18H22N6O3S
chebi:117741				4-fluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		InChI=1S/C31H46FN3O6S/c1-6-16-34(5)20-30-22(2)19-35(23(3)21-36)31(37)28-18-26(33-42(38,39)27-13-10-25(32)11-14-27)12-15-29(28)41-24(4)9-7-8-17-40-30/h10-15,18,22-24,30,33,36H,6-9,16-17,19-21H2,1-5H3/t22-,23+,24-,30-/m1/s1	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	ZDQGJCPJPDTJMO-UTSVKBTJSA-N	C31H46FN3O6S	607.779		chebi:24995		lincs	LSM-29190;	;formula	C31H46FN3O6S
chebi:115029				3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,7-dihydroxy-2-methyl-1-benzopyran-4-one		LVOYLLOLYGVLEE-UHFFFAOYSA-N	C19H16O6	CC1=C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=CC4=C(C=C3)OCCCO4	340.327	InChI=1S/C19H16O6/c1-10-17(11-3-4-14-15(7-11)24-6-2-5-23-14)19(22)18-13(21)8-12(20)9-16(18)25-10/h3-4,7-9,20-21H,2,5-6H2,1H3		chebi:38757		lincs	LSM-26491;	;formula	C19H16O6
chebi:9542				Thienamycin		272.322	C11H16N2O4S	Thienamycin	InChI=1S/C11H16N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)13(6)10(8)15/h5-6,8,14H,2-4,12H2,1H3,(H,16,17)/t5-,6-,8-/m1/s1	WKDDRNSBRWANNC-ATRFCDNQSA-N	C[C@@H](O)[C@@H]1[C@H]2CC(SCCN)=C(N2C1=O)C(O)=O		chebi:46633		cas	59995-64-1;	;kegg	C06664;	;knapsack	C00018212;	;formula	C11H16N2O4S
chebi:130293				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C26H33F3N4O6S/c1-16-13-33(17(2)15-34)24(35)12-18-11-21(9-10-22(18)39-23(16)14-32(3)40(4,37)38)31-25(36)30-20-7-5-19(6-8-20)26(27,28)29/h5-11,16-17,23,34H,12-15H2,1-4H3,(H2,30,31,36)/t16-,17-,23+/m0/s1	C26H33F3N4O6S	586.626	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	HZSXZCOBWRAVOF-HKARXFIJSA-N				lincs	LSM-41842;	;formula	C26H33F3N4O6S
chebi:91375				2-[2-methoxy-4-(4-methyl-1-piperazinyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone		CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)C)OC	459.544	DDTPGANIPBKTNU-UHFFFAOYSA-N	C25H29N7O2	InChI=1S/C25H29N7O2/c1-29-11-13-32(14-12-29)17-9-10-19(22(15-17)34-4)27-25-26-16-21-23(28-25)30(2)20-8-6-5-7-18(20)24(33)31(21)3/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28)				lincs	LSM-1093;	;formula	C25H29N7O2
chebi:50540				(S)-cis-N-methylcanadine		354.41960	(S)-cis-N-methylcanadine	C21H24NO4	(7S,13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium	[H][C@@]12Cc3ccc(OC)c(OC)c3C[N@+]1(C)CCc1cc3OCOc3cc21	IPABSWBNWMXCHM-JTSKRJEESA-N	InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22-/m0/s1		chebi:16512		beilstein	4239338;	;formula	C21H24NO4
chebi:62512				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc		alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc	NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAc	InChI=1S/C39H65N3O29/c1-10(48)40-19-13(51)4-39(38(61)62,70-31(19)22(53)14(52)5-43)71-33-24(55)16(7-45)65-37(28(33)59)68-30-18(9-47)66-35(21(26(30)57)42-12(3)50)69-32-23(54)15(6-44)64-36(27(32)58)67-29-17(8-46)63-34(60)20(25(29)56)41-11(2)49/h13-37,43-47,51-60H,4-9H2,1-3H3,(H,40,48)(H,41,49)(H,42,50)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27+,28+,29+,30+,31+,32-,33-,34?,35-,36-,37-,39-/m0/s1	C39H65N3O29	1039.93610	N-acetylalpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine	UIVQIDQZVCPURA-JZZDMTRSSA-N	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	(Gal)2 (GlcNAc)2 (Neu5Ac)1	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose				kegg	G01098;	;pmid	6208947;	;formula	C39H65N3O29
chebi:124124				1-(1,3-benzodioxol-5-yl)-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		561.630	C30H35N5O6	NCLMVBXMEZWKRK-OSOCVKALSA-N	InChI=1S/C30H35N5O6/c1-19-14-35(20(2)17-36)29(37)23-5-4-6-24(33-30(38)32-22-7-8-25-26(13-22)40-18-39-25)28(23)41-27(19)16-34(3)15-21-9-11-31-12-10-21/h4-13,19-20,27,36H,14-18H2,1-3H3,(H2,32,33,38)/t19-,20-,27-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CN(C)CC5=CC=NC=C5)[C@@H](C)CO				lincs	LSM-35566;	;formula	C30H35N5O6
chebi:106167				(2S)-2-[(4S,5S)-4-methyl-8-(4-methylphenyl)-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)CC4=CN=CN=C4)[C@@H](C)CO	510.650	InChI=1S/C27H34N4O4S/c1-19-5-7-23(8-6-19)24-9-10-27-25(11-24)35-26(16-30(4)15-22-12-28-18-29-13-22)20(2)14-31(21(3)17-32)36(27,33)34/h5-13,18,20-21,26,32H,14-17H2,1-4H3/t20-,21-,26+/m0/s1	C27H34N4O4S	HHBQEZHNSWTNJC-ISJBWFOZSA-N				lincs	LSM-17528;	;formula	C27H34N4O4S
chebi:9848				UK-47265		InChI=1S/C13H12Cl2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2	CMGCKUPKNSSPER-UHFFFAOYSA-N	OC(Cn1cncn1)(Cn1cncn1)c1ccc(Cl)cc1Cl	339.180	UK-47265	C13H12Cl2N6O				cas	81886-52-4;	;kegg	C11701;	;formula	C13H12Cl2N6O
chebi:90145				2-naphthol AS BI-beta-D-glucuronide		beta-D-glucuronosyl-2-naphthol AS BI	C24H22BrNO9	ACOOAEDFQKSZTC-NABGWTBKSA-N	548.337	beta-D-glucuronosylnaphthol AS BI	InChI=1S/C24H22BrNO9/c1-33-16-5-3-2-4-15(16)26-22(30)14-9-12-8-13(25)7-6-11(12)10-17(14)34-24-20(29)18(27)19(28)21(35-24)23(31)32/h2-10,18-21,24,27-29H,1H3,(H,26,30)(H,31,32)/t18-,19-,20+,21-,24+/m0/s1	[C@@H]1([C@@H]([C@@H](O)[C@@H]([C@H](O1)C(O)=O)O)O)OC=2C(=CC=3C=C(C=CC3C2)Br)C(=O)NC=4C(=CC=CC4)OC	6-bromo-3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl beta-D-glucopyranosiduronic acid		chebi:15341	chebi:35618	chebi:48739		reaxys	6883214;	;formula	C24H22BrNO9
chebi:98888				LSM-10267		InChI=1S/C19H21N3OS/c1-3-5-13-6-8-14(9-7-13)18-16(10-20)22(17(18)11-23)19-21-15(4-2)12-24-19/h3,5-9,12,16-18,23H,4,11H2,1-2H3/t16-,17+,18+/m1/s1	339.456	CCC1=CSC(=N1)N2[C@H]([C@H]([C@H]2C#N)C3=CC=C(C=C3)C=CC)CO	C19H21N3OS	SLFKQKCTISPXPS-SQNIBIBYSA-N				lincs	LSM-10267;	;formula	C19H21N3OS
chebi:94168				3-(diethylsulfamoyl)-N-(1,3,4-thiadiazol-2-yl)benzamide		C13H16N4O3S2	CCN(CC)S(=O)(=O)C1=CC=CC(=C1)C(=O)NC2=NN=CS2	ZILKGLDSYYFWJP-UHFFFAOYSA-N	340.424	InChI=1S/C13H16N4O3S2/c1-3-17(4-2)22(19,20)11-7-5-6-10(8-11)12(18)15-13-16-14-9-21-13/h5-9H,3-4H2,1-2H3,(H,15,16,18)		chebi:35358		lincs	LSM-4786;	;formula	C13H16N4O3S2
chebi:63945				ferrozine(2-)		468.46200	JFVUMQYWYNDZDK-UHFFFAOYSA-L	4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonate	InChI=1S/C20H14N4O6S2/c25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17/h1-12H,(H,25,26,27)(H,28,29,30)/p-2	ferrozine cation	C20H12N4O6S2	[O-]S(=O)(=O)c1ccc(cc1)-c1nnc(nc1-c1ccc(cc1)S([O-])(=O)=O)-c1ccccn1		chebi:33554		reaxys	19533553;	;formula	C20H12N4O6S2
chebi:123561				N-[(2R,3S,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide		FPUISOVZIDCXHC-YYWHXJBOSA-N	C23H31Cl2N3O4	C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	InChI=1S/C23H31Cl2N3O4/c24-18-6-4-16(12-19(18)25)14-26-23(31)13-17-5-7-20(21(15-29)32-17)27-22(30)8-11-28-9-2-1-3-10-28/h4-7,12,17,20-21,29H,1-3,8-11,13-15H2,(H,26,31)(H,27,30)/t17-,20-,21-/m0/s1	484.417				lincs	LSM-35003;	;formula	C23H31Cl2N3O4
chebi:81168				Sibiricoside A		1227.33950	InChI=1S/C57H94O28/c1-22(20-75-50-44(71)40(67)37(64)31(16-58)78-50)8-13-57(74-5)23(2)35-30(85-57)15-28-26-7-6-24-14-25(9-11-55(24,3)27(26)10-12-56(28,35)4)77-52-46(73)42(69)47(34(19-61)81-52)82-54-49(84-53-45(72)41(68)38(65)32(17-59)79-53)48(39(66)33(18-60)80-54)83-51-43(70)36(63)29(62)21-76-51/h6,22-23,25-54,58-73H,7-21H2,1-5H3	C57H94O28	COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O	OTWKACNCVAYEGM-UHFFFAOYSA-N				kegg	C17536;	;formula	C57H94O28
chebi:74782				5-carboxymethylaminomethyluridine 5'-monophosphate		5-carboxymethylaminomethyluridine 5'-phosphate	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cc(CNCC(O)=O)c(=O)[nH]c1=O	411.25860	InChI=1S/C12H18N3O11P/c16-7(17)2-13-1-5-3-15(12(21)14-10(5)20)11-9(19)8(18)6(26-11)4-25-27(22,23)24/h3,6,8-9,11,13,18-19H,1-2,4H2,(H,16,17)(H,14,20,21)(H2,22,23,24)/t6-,8-,9-,11-/m1/s1	5-carboxymethylaminomethyl-UMP	GYYYHBVNJWAMMS-PNHWDRBUSA-N	C12H18N3O11P		chebi:39457		formula	C12H18N3O11P
chebi:129210				[(1R)-7-methoxy-9-methyl-1'-[(5-phenyl-3-isoxazolyl)methyl]-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		InChI=1S/C26H28N4O3/c1-29-22-11-19(32-2)8-9-20(22)24-25(29)21(13-31)27-14-26(24)15-30(16-26)12-18-10-23(33-28-18)17-6-4-3-5-7-17/h3-11,21,27,31H,12-16H2,1-2H3/t21-/m0/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CN(C4)CC5=NOC(=C5)C6=CC=CC=C6)CO	C26H28N4O3	HTYMVBFWHRFNHK-NRFANRHFSA-N	444.527				lincs	LSM-40761;	;formula	C26H28N4O3
chebi:90493				3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-2-octoanoyl-sn-glycerol		C23H42O14	UVNIQDKRRGDKJW-JNGHOCHBSA-N	2-octanoyl-3-O-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol	(2R)-1-[(6-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)oxy]-3-hydroxypropan-2-yl octanoate	542.572	InChI=1S/C23H42O14/c1-2-3-4-5-6-7-15(26)35-12(8-24)10-33-22-21(32)19(30)17(28)14(37-22)11-34-23-20(31)18(29)16(27)13(9-25)36-23/h12-14,16-25,27-32H,2-11H2,1H3/t12-,13-,14-,16+,17+,18+,19+,20-,21-,22-,23+/m1/s1	O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC[C@@H](CO)OC(CCCCCCC)=O)O)O)O)CO[C@@H]2[C@H](O)[C@@H](O)[C@H]([C@H](O2)CO)O				pmid	20083229;	;formula	C23H42O14
chebi:91645				2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one		288.253	SBHXYTNGIZCORC-UHFFFAOYSA-N	InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2	C15H12O6	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O		chebi:28863		lincs	LSM-1479;	;formula	C15H12O6
chebi:129588				4-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-(1-oxo-2-phenylethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile		InChI=1S/C30H31N3O2/c31-19-23-8-10-24(11-9-23)25-12-14-26(15-13-25)30-27-20-32(16-4-5-17-33(27)28(30)21-34)29(35)18-22-6-2-1-3-7-22/h1-3,6-15,27-28,30,34H,4-5,16-18,20-21H2/t27-,28-,30+/m0/s1	OLVQWYVGUXLOFL-TWLDFKIOSA-N	C30H31N3O2	465.587	C1CCN2[C@@H](CN(C1)C(=O)CC3=CC=CC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N		chebi:18379		lincs	LSM-41139;	;formula	C30H31N3O2
chebi:93000				1-[4-(3-hydroxy-2-methoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-1-piperidinyl]ethanone		371.428	InChI=1S/C21H25NO5/c1-14(23)22-11-9-21(10-12-22,15-7-8-19(26-2)18(25)13-15)16-5-4-6-17(24)20(16)27-3/h4-8,13,24-25H,9-12H2,1-3H3	OUIJROJMBAIVSY-UHFFFAOYSA-N	C21H25NO5	CC(=O)N1CCC(CC1)(C2=CC(=C(C=C2)OC)O)C3=C(C(=CC=C3)O)OC				lincs	LSM-3268;	;formula	C21H25NO5
chebi:98184				N-[(1R,3R,4aS,9aR)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C1CCC(CC1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	VAJXXPPWCPTEHE-DBXGMPFESA-N	InChI=1S/C28H32N2O7/c31-14-25-27-21(12-19(36-25)13-26(32)29-17-4-2-1-3-5-17)20-11-18(7-9-22(20)37-27)30-28(33)16-6-8-23-24(10-16)35-15-34-23/h6-11,17,19,21,25,27,31H,1-5,12-15H2,(H,29,32)(H,30,33)/t19-,21+,25-,27-/m1/s1	508.564	C28H32N2O7				lincs	LSM-9563;	;formula	C28H32N2O7
chebi:128622				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-thiophenesulfonamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CS3)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO	InChI=1S/C33H37N3O5S2/c1-23-19-36(24(2)22-37)33(38)29-18-28(34-43(39,40)32-10-7-17-42-32)15-16-30(29)41-31(23)21-35(3)20-25-11-13-27(14-12-25)26-8-5-4-6-9-26/h4-18,23-24,31,34,37H,19-22H2,1-3H3/t23-,24-,31-/m0/s1	KKIBSBJIDVTTMR-MKGJDZFWSA-N	C33H37N3O5S2	619.797				lincs	LSM-40176;	;formula	C33H37N3O5S2
chebi:110382				2-[(1R,3R,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		447.526	VPKMSVVJWJDGNW-HOQQESESSA-N	COCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCC4	C23H33N3O6	InChI=1S/C23H33N3O6/c1-30-9-8-24-21(28)12-16-11-18-17-10-15(26-23(29)25-14-4-2-3-5-14)6-7-19(17)32-22(18)20(13-27)31-16/h6-7,10,14,16,18,20,22,27H,2-5,8-9,11-13H2,1H3,(H,24,28)(H2,25,26,29)/t16-,18+,20-,22-/m1/s1				lincs	LSM-21831;	;formula	C23H33N3O6
chebi:120540				1-[1-ethyl-4-[4-(4-fluorophenyl)-1-piperazinyl]-6-methyl-2-sulfanylidene-5-pyrimidinyl]ethanone		374.477	CCN1C(=C(C(=NC1=S)N2CCN(CC2)C3=CC=C(C=C3)F)C(=O)C)C	C19H23FN4OS	SRAPOMLXLUOQRF-UHFFFAOYSA-N	InChI=1S/C19H23FN4OS/c1-4-24-13(2)17(14(3)25)18(21-19(24)26)23-11-9-22(10-12-23)16-7-5-15(20)6-8-16/h5-8H,4,9-12H2,1-3H3				lincs	LSM-31983;	;formula	C19H23FN4OS
chebi:94298				N,N-dimethyl-N'-[5-[(2-methyl-4-quinolinyl)thio]-1,3,4-thiadiazol-2-yl]methanimidamide		C15H15N5S2	329.446	CC1=NC2=CC=CC=C2C(=C1)SC3=NN=C(S3)N=CN(C)C	InChI=1S/C15H15N5S2/c1-10-8-13(11-6-4-5-7-12(11)17-10)21-15-19-18-14(22-15)16-9-20(2)3/h4-9H,1-3H3	TUKHBNWSNXWSSM-UHFFFAOYSA-N		chebi:35683		lincs	LSM-4930;	;formula	C15H15N5S2
chebi:36056				furancarboxylate		furancarboxylates		chebi:35757		
chebi:112278				1-[4-(4-fluorophenyl)-1-piperazinyl]-3-[4-(4-morpholinylsulfonyl)phenyl]-2-propen-1-one		IPPOKPFIFNQJJW-UHFFFAOYSA-N	InChI=1S/C23H26FN3O4S/c24-20-4-6-21(7-5-20)25-11-13-26(14-12-25)23(28)10-3-19-1-8-22(9-2-19)32(29,30)27-15-17-31-18-16-27/h1-10H,11-18H2	C1CN(CCN1C2=CC=C(C=C2)F)C(=O)C=CC3=CC=C(C=C3)S(=O)(=O)N4CCOCC4	C23H26FN3O4S	459.536				lincs	LSM-23690;	;formula	C23H26FN3O4S
chebi:66109				jaspamide F		695.64300	C[C@H]1C[C@@H](C)\\C=C\\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1	C35H43BrN4O6	InChI=1S/C35H43BrN4O6/c1-20-9-8-10-21(2)33(43)37-23(4)35(45)40(5)30(18-27-26-11-6-7-12-28(26)38-32(27)36)34(44)39-29(19-31(42)46-22(3)17-20)24-13-15-25(41)16-14-24/h6-9,11-16,20-23,29-30,38,41H,10,17-19H2,1-5H3,(H,37,43)(H,39,44)/b9-8+/t20-,21-,22-,23-,29+,30+/m0/s1	DWQBPWLYAVCSSB-PMJQVYFVSA-N	(4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone		chebi:35213		reaxys	11016307;	;formula	C35H43BrN4O6
chebi:44144				4-[(4-methylpiperazin-1-yl)methyl]-N-\{3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl\}benzamide		C28H29N7O	4-[(4-METHYLPIPERAZIN-1-YL)METHYL]-N-{3-[(4-PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO]PHENYL}BENZAMIDE	4-[(4-methylpiperazin-1-yl)methyl]-N-{3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide	479.57644		chebi:22702		pdbechem	MPZ;	;formula	C28H29N7O
chebi:67651				(+)-5'-methoxylariciresinol		COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c2cc(OC)c(O)c(OC)c2)ccc1O	CRMXIJILTLLGMR-VFCRVFHLSA-N	C21H26O7	390.42690	InChI=1S/C21H26O7/c1-25-17-7-12(4-5-16(17)23)6-14-11-28-21(15(14)10-22)13-8-18(26-2)20(24)19(9-13)27-3/h4-5,7-9,14-15,21-24H,6,10-11H2,1-3H3/t14-,15-,21+/m0/s1	4-[(2S,3R,4R)-4-(4-hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2,6-dimethoxyphenol		chebi:51681		pmid	21469695;	;formula	C21H26O7;	;reaxys	9440218
chebi:109506				N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide		UZGXRDAFOTZPAT-UHFFFAOYSA-N	InChI=1S/C12H13N3O2S/c1-3-10-14-15-12(18-10)13-11(16)8-5-4-6-9(7-8)17-2/h4-7H,3H2,1-2H3,(H,13,15,16)	CCC1=NN=C(S1)NC(=O)C2=CC(=CC=C2)OC	C12H13N3O2S	263.317		chebi:22702		lincs	LSM-20904;	;formula	C12H13N3O2S
chebi:15558		chebi:18507	chebi:147	chebi:10824		15(S)-HETE		(15S)-15-Hydroxy-5,8,11-cis-13-trans-icosatetraenoate	15(S)-hydroxyeicosatetraenoic acid	(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid	(15S)-hydroxyeicosa-(5Z,8Z,11Z,13E)-tetraenoic acid	C20H32O3	InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1	icomucret	(15S)-15-hydroxy-5,8,11-cis-13-trans-icosatetraenoate	(15S)-15-hydroxy-5,8,11-cis-13-trans-eicosatetraenoate	320.46628	15(S)-HETE	(15S)-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoic acid	CCCCC[C@H](O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O	JSFATNQSLKRBCI-VAEKSGALSA-N	(5Z,8Z,11Z,13E)-(15S)-15-Hydroxyicosa-5,8,11,13-tetraenoic acid	(5Z,8Z,11Z,13E,15S)-15-hydroxyeicosa-5,8,11,13-tetraenoic acid	(15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraenoate	15S-HETE	(5Z,8Z,11Z,13E,15S)-15-hydroxy-5,8,11,13-eicosatetraenoic acid		chebi:64017		cas	54845-95-3;	;kegg	C04742	D08931;	;hmdb	HMDB03876;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03060001;	;beilstein	2470466;	;pmid	15964853	22068350	11212240	15613483	18494609;	;reaxys	6125815
chebi:111830				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		C27H34N2O6S	514.636	FLEYPJQSSYMTAJ-ALNDXVPUSA-N	CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)N4CCC5=CC=CC=C5C4)O	InChI=1S/C27H34N2O6S/c1-19-6-9-24(10-7-19)36(32,33)29-16-22(30)17-34-18-26-25(29)11-8-23(35-26)14-27(31)28-13-12-20-4-2-3-5-21(20)15-28/h2-7,9-10,22-23,25-26,30H,8,11-18H2,1H3/t22-,23+,25-,26+/m0/s1		chebi:35358		lincs	LSM-23243;	;formula	C27H34N2O6S
chebi:73914				3,5-dinitrobenzoic acid		3,5-dinitrobenzoic acid	3,5-DNBA	3-carboxy-1,5-dinitrobenzene	dinitrobenzoic acid	C7H4N2O6	DNBA	3,5-dinitrobenzenecarboxylic acid	OC(=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O	212.11650	VYWYYJYRVSBHJQ-UHFFFAOYSA-N	InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)		chebi:22723		wikipedia	3\,5-Dinitrobenzoic_acid;	;cas	99-34-3;	;reaxys	1914286;	;formula	C7H4N2O6
chebi:96669				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		459.583	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3OC)N=N2)[C@H](C)CO	InChI=1S/C24H37N5O4/c1-18-12-29(19(2)16-30)24(31)10-7-11-28-14-21(25-26-28)17-33-23(18)15-27(3)13-20-8-5-6-9-22(20)32-4/h5-6,8-9,14,18-19,23,30H,7,10-13,15-17H2,1-4H3/t18-,19+,23+/m0/s1	C24H37N5O4	AIDUMHXRFRBIIP-YCRNBWNJSA-N		chebi:24995		lincs	LSM-8048;	;formula	C24H37N5O4
chebi:52400				2-methoxyacetophenone		2-methoxy-1-phenylethanone	2-methoxy-1-phenylethan-1-one	YRNDGUSDBCARGC-UHFFFAOYSA-N	C9H10O2	InChI=1S/C9H10O2/c1-11-7-9(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3	150.17450	alpha-Methoxyacetophenone	alpha-methoxyacetophenone	COCC(=O)c1ccccc1		chebi:76224	chebi:52396		cas	4079-52-1;	;formula	C9H10O2
chebi:100145				N-[(2S,4aS,12aS)-2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide		C28H35N3O6	WOMWNJCZYVCUPK-UMXIMWEHSA-N	InChI=1S/C28H35N3O6/c1-17(2)27(33)30-19-7-12-24-22(13-19)28(34)31(3)23-11-10-21(37-25(23)16-36-24)14-26(32)29-15-18-5-8-20(35-4)9-6-18/h5-9,12-13,17,21,23,25H,10-11,14-16H2,1-4H3,(H,29,32)(H,30,33)/t21-,23-,25+/m0/s1	CC(C)C(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@H](O3)CC(=O)NCC4=CC=C(C=C4)OC)N(C2=O)C	509.595		chebi:51683		lincs	LSM-11524;	;formula	C28H35N3O6
chebi:122821				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		C28H40N4O4S	InChI=1S/C28H40N4O4S/c1-19-15-32(17-26-29-12-13-37-26)20(2)18-36-24-11-10-22(30-27(33)21-8-6-5-7-9-21)14-23(24)28(34)31(3)16-25(19)35-4/h10-14,19-21,25H,5-9,15-18H2,1-4H3,(H,30,33)/t19-,20-,25-/m1/s1	528.709	BRQCDNWRPXIVHI-UMEGOILYSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4		chebi:24995		lincs	LSM-34264;	;formula	C28H40N4O4S
chebi:112180				3-[4-methyl-3-(methylthio)-1H-1,2,4-triazol-5-ylidene]-2-naphthalenone		271.339	RRKLJUIJMZUBGP-UHFFFAOYSA-N	C14H13N3OS	InChI=1S/C14H13N3OS/c1-17-13(15-16-14(17)19-2)11-7-9-5-3-4-6-10(9)8-12(11)18/h3-8,15H,1-2H3	CN1C(=C2C=C3C=CC=CC3=CC2=O)NN=C1SC				lincs	LSM-23592;	;formula	C14H13N3OS
chebi:58144				(R)-reticulinium(1+)		(1R)-7-hydroxy-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium	COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O	BHLYRWXGMIUIHG-OAHLLOKOSA-O	(R)-reticulinium	C19H24NO4	(R)-reticulinium cation	330.39820	(R)-reticuline	InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m1/s1				formula	C19H24NO4
chebi:109550				6-hydroxy-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-8-pyrano[3,2-g][1]benzopyranone		InChI=1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)23(30-5)20-21(28)19(25(29)31-24(17)20)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3	C26H26O6	QKTFIWUHGFCLHF-UHFFFAOYSA-N	CC(=CCC1=C2C(=C(C3=C1OC(=O)C(=C3O)C4=CC=C(C=C4)O)OC)C=CC(O2)(C)C)C	434.482				lincs	LSM-20966;	;formula	C26H26O6
chebi:74576				1-acyl-2-(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl-sn-glycero-3-phospho-D-myo-inositol		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](COC([*])=O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	C30H46O13PR	1-acyl-2-(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-sn-glycero-3-phospho-D-myo-inositol		chebi:16749		formula	C30H46O13PR
chebi:121664				N4-(4-methoxyphenyl)-N5-[(1S)-1-phenylethyl]-1H-imidazole-4,5-dicarboxamide		C20H20N4O3	364.399	DERCBWLVMLBEMQ-ZDUSSCGKSA-N	InChI=1S/C20H20N4O3/c1-13(14-6-4-3-5-7-14)23-19(25)17-18(22-12-21-17)20(26)24-15-8-10-16(27-2)11-9-15/h3-13H,1-2H3,(H,21,22)(H,23,25)(H,24,26)/t13-/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C2=C(N=CN2)C(=O)NC3=CC=C(C=C3)OC				lincs	LSM-33107;	;formula	C20H20N4O3
chebi:115062				7-hydroxy-8-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-4-methyl-1-benzopyran-2-one		318.368	C17H22N2O4	InChI=1S/C17H22N2O4/c1-12-10-16(22)23-17-13(12)2-3-15(21)14(17)11-19-6-4-18(5-7-19)8-9-20/h2-3,10,20-21H,4-9,11H2,1H3	CC1=CC(=O)OC2=C1C=CC(=C2CN3CCN(CC3)CCO)O	SCTSSAKKVILHNG-UHFFFAOYSA-N				lincs	LSM-26524;	;formula	C17H22N2O4
chebi:95530				2-cyclopropyl-N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)CC4CC4)[C@H](C)CO	InChI=1S/C29H35N3O5/c1-19-16-32(20(2)18-33)29(35)25-13-23(8-5-21-9-11-24(36-4)12-10-21)15-30-28(25)37-26(19)17-31(3)27(34)14-22-6-7-22/h9-13,15,19-20,22,26,33H,6-7,14,16-18H2,1-4H3/t19-,20+,26+/m0/s1	DPWYORMJDFEMPA-OUDXUNEISA-N	505.606	C29H35N3O5		chebi:51683		lincs	LSM-6909;	;formula	C29H35N3O5
chebi:110608				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C23H34N4O5S2/c1-6-34(29,30)25-18-7-8-20-19(11-18)23(28)26(4)13-21(31-5)16(2)12-27(17(3)15-32-20)14-22-24-9-10-33-22/h7-11,16-17,21,25H,6,12-15H2,1-5H3/t16-,17-,21-/m1/s1	510.673	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C	C23H34N4O5S2	NVAZGCBIIWIDIP-CBGDNZLLSA-N		chebi:24995		lincs	LSM-22053;	;formula	C23H34N4O5S2
chebi:71021				15-methylhexadecasphing-4-enine-1-phosphocholine(1+)		C22H48N2O5P	IKLLJLKSBDTNCU-DSKXTJLJSA-O	451.60070	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])COP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C22H47N2O5P/c1-20(2)15-13-11-9-7-6-8-10-12-14-16-22(25)21(23)19-29-30(26,27)28-18-17-24(3,4)5/h14,16,20-22,25H,6-13,15,17-19,23H2,1-5H3/p+1/b16-14+/t21-,22+/m0/s1	15-methylhexadecasphingosine-1-phosphocholine(1+)	15-methylhexadecasphing-4-enine-1-phosphocholine	(2S,3R,4E)-2-azaniumyl-3-hydroxy-15-methylhexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate				formula	C22H48N2O5P
chebi:2469				adefovir		PMEA	C8H12N5O4P	Adefovir	9-(2-Phosphonylmethoxyethyl)adenine				cas	106941-25-7;	;kegg	C11277;	;formula	C8H12N5O4P
chebi:49664		chebi:49663	chebi:30432		indium(3+)		indium(3+) ion	114.81800	In	[In+3]	RJMMFJHMVBOLGY-UHFFFAOYSA-N	In(3+)	InChI=1S/In/q+3	indium(III) cation	Indium, ion(3+)	INDIUM (III) ION	indium(3+)		chebi:37115		cas	22537-49-1;	;pdbechem	IN;	;gmelin	15998;	;formula	114.81800	In
chebi:33502				francium(1+)		223.00000	francium cation	OCABHVDKBUNYTK-UHFFFAOYSA-N	Fr(+)	InChI=1S/Fr/q+1	francium(1+)	francium(I) cation	[Fr+]	francium(1+) ion	Fr				gmelin	348770;	;formula	Fr
chebi:118686				N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]ethyl]-3-(1-piperidinyl)propanamide		462.583	COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)CCN3CCCCC3	VIRGWJWOQCDSPY-BHDDXSALSA-N	InChI=1S/C24H38N4O5/c1-32-19-7-5-18(6-8-19)26-24(31)27-21-10-9-20(33-22(21)17-29)11-13-25-23(30)12-16-28-14-3-2-4-15-28/h5-8,20-22,29H,2-4,9-17H2,1H3,(H,25,30)(H2,26,27,31)/t20-,21+,22+/m0/s1	C24H38N4O5				lincs	LSM-30135;	;formula	C24H38N4O5
chebi:97984				3-methoxy-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		559.697	InChI=1S/C33H41N3O5/c1-23-20-36(17-16-25-10-7-6-8-11-25)24(2)22-41-30-15-14-27(19-29(30)33(38)35(3)21-31(23)40-5)34-32(37)26-12-9-13-28(18-26)39-4/h6-15,18-19,23-24,31H,16-17,20-22H2,1-5H3,(H,34,37)/t23-,24+,31+/m0/s1	C33H41N3O5	OXAYHDRNXZXDOZ-BKZGZDJESA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4		chebi:24995		lincs	LSM-9363;	;formula	C33H41N3O5
chebi:128629				N-[[(2R,3S,4R)-1-(cyclopentylmethyl)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide		XOPCKECUHROKNF-FKBYEOEOSA-N	C23H29N3O2	InChI=1S/C23H29N3O2/c27-16-21-22(18-8-2-1-3-9-18)20(26(21)15-17-6-4-5-7-17)14-25-23(28)19-10-12-24-13-11-19/h1-3,8-13,17,20-22,27H,4-7,14-16H2,(H,25,28)/t20-,21-,22-/m0/s1	C1CCC(C1)CN2[C@H]([C@@H]([C@@H]2CO)C3=CC=CC=C3)CNC(=O)C4=CC=NC=C4	379.496				lincs	LSM-40183;	;formula	C23H29N3O2
chebi:118246				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[[1-oxo-3-(1-piperidinyl)propyl]amino]ethyl]-3-oxanyl]-4-oxanecarboxamide		InChI=1S/C22H39N3O5/c26-16-20-19(24-22(28)17-8-14-29-15-9-17)5-4-18(30-20)6-10-23-21(27)7-13-25-11-2-1-3-12-25/h17-20,26H,1-16H2,(H,23,27)(H,24,28)/t18-,19-,20-/m1/s1	C22H39N3O5	C1CCN(CC1)CCC(=O)NCC[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3CCOCC3	RBLWVJQIFCDULU-VAMGGRTRSA-N	425.563				lincs	LSM-29695;	;formula	C22H39N3O5
chebi:76045				omega-hydroxydotriacontanoate(1-)		32-hydroxylacceroate	InChI=1S/C32H64O3/c33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34)35/h33H,1-31H2,(H,34,35)/p-1	OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O	omega-hydroxy-dotriacontanoate	32-hydroxydotriacontanoate	omega-hydroxylacceroate	omega-hydroxydotriacontanoate(1-)	C32H63O3	omega-OH-32:0(1-)	495.84080	CTCQDFGRDYVMML-UHFFFAOYSA-M		chebi:76307	chebi:58950		formula	C32H63O3
chebi:83065				isofetamid		N-[1,1-dimethyl-2-(4-isopropoxy-o-tolyl)-2-oxoethyl]-3-methylthiophene-2-carboxamide	C20H25NO3S	InChI=1S/C20H25NO3S/c1-12(2)24-15-7-8-16(14(4)11-15)18(22)20(5,6)21-19(23)17-13(3)9-10-25-17/h7-12H,1-6H3,(H,21,23)	N-[1-(4-isopropoxy-2-methylphenyl)-2-methyl-1-oxopropan-2-yl]-3-methylthiophene-2-carboxamide	IKF-5411	CC(C)Oc1ccc(C(=O)C(C)(C)NC(=O)c2sccc2C)c(C)c1	3-methyl-N-{2-methyl-1-[2-methyl-4-(propan-2-yloxy)phenyl]-1-oxopropan-2-yl}thiophene-2-carboxamide	N-[1,1-dimethyl-2-[2-methyl-4-(1-methylethoxy)phenyl]-2-oxoethyl]-3-methyl-2-thiophenecarboxamide	WMKZDPFZIZQROT-UHFFFAOYSA-N	IKF 5411	359.48200		chebi:35618	chebi:76224		cas	875915-78-9;	;pesticides	isofetamid;	;reaxys	11931431;	;formula	C20H25NO3S
chebi:62669				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		C95H159N6O59R	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]5CO)[C@@H]4O)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	VI3VI'3(NeuAc)2-iso-nLc8-Cer	alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer	alphaNeu5Ac2->3betaGal->4betaGlcNAc1->3(alphaNeu5Ac2->3beta-Gal1->betaGlcNAc1->6)beta-Gal1->4betaGlcNAc1->3betaGal1->4betaGlc->Cer	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	2329.28380	alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	(Gal)4 (Glc)1 (GlcNAc)3 (Neu5Ac)2 (Cer)1		chebi:61096		kegg	G10388;	;pmid	6194883;	;formula	C95H159N6O59R
chebi:104385				1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C27H39N5O4/c1-6-11-29-27(34)30-22-7-8-24-23(14-22)26(33)31(4)17-25(35-5)19(2)15-32(20(3)18-36-24)16-21-9-12-28-13-10-21/h7-10,12-14,19-20,25H,6,11,15-18H2,1-5H3,(H2,29,30,34)/t19-,20-,25+/m0/s1	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C	C27H39N5O4	497.631	DCHCVUMEJAAHBI-ZYLNGJIFSA-N		chebi:24995		lincs	LSM-15749;	;formula	C27H39N5O4
chebi:79186				3'-N-debenzoyl-2'-deoxytaxol(1+)		734.80810	InChI=1S/C40H47NO12/c1-21-27(51-30(45)17-26(41)24-13-9-7-10-14-24)19-40(48)35(52-36(47)25-15-11-8-12-16-25)33-38(6,28(44)18-29-39(33,20-49-29)53-23(3)43)34(46)32(50-22(2)42)31(21)37(40,4)5/h7-16,26-29,32-33,35,44,48H,17-20,41H2,1-6H3/p+1/t26-,27+,28+,29-,32-,33?,35+,38-,39+,40-/m1/s1	YNAFMBLTFSPCAE-ZPROQBANSA-O	3'-N-debenzoyl-2'-deoxytaxol	(1R)-3-{[(2alpha,3xi,5beta,7beta,10beta,13alpha)-4,10-diacetoxy-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl]oxy}-3-oxo-1-phenylpropan-1-aminium	C40H48NO12	CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C[C@@H]([NH3+])c1ccccc1				metacyc	CPD-12845;	;formula	C40H48NO12
chebi:83016				(5R)-5-hydroxy-2,4,4,5-tetramethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one		InChI=1S/C41H56O2/c1-30(19-14-21-32(3)24-26-36-34(5)23-16-28-39(36,7)8)17-12-13-18-31(2)20-15-22-33(4)25-27-37-35(6)38(42)29-41(11,43)40(37,9)10/h12-15,17-22,24-27,43H,16,23,28-29H2,1-11H3/b13-12+,19-14+,20-15+,26-24+,27-25+,30-17+,31-18+,32-21+,33-22+/t41-/m1/s1	C41H56O2	OLUCEEMFTQYHBX-UAOOWZSQSA-N	580.88210	C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)C(=O)C[C@@](C)(O)C1(C)C				formula	C41H56O2
chebi:128081				(6R,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-(1-oxo-2-pyridin-4-ylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		OJCJNUJOIVBJQI-ABSDTBQOSA-N	InChI=1S/C20H20BrN3O3/c21-15-3-1-14(2-4-15)20-16-10-23(11-19(27)24(16)17(20)12-25)18(26)9-13-5-7-22-8-6-13/h1-8,16-17,20,25H,9-12H2/t16-,17-,20+/m0/s1	C1[C@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)CC3=CC=NC=C3)CO)C4=CC=C(C=C4)Br	C20H20BrN3O3	430.295				lincs	LSM-39637;	;formula	C20H20BrN3O3
chebi:19341				2,4-diamino-6-hydroxylaminotoluene		153.18170	N(1)-hydroxy-2-methylbenzene-1,3,5-triamine	Cc1c(N)cc(N)cc1NO	C7H11N3O	InChI=1S/C7H11N3O/c1-4-6(9)2-5(8)3-7(4)10-11/h2-3,10-11H,8-9H2,1H3	DAAYGLKRMDTNSS-UHFFFAOYSA-N				formula	C7H11N3O
chebi:3339				Camellidin II		InChI=1S/C53H84O24/c1-48(2)13-10-21-22(57)16-52(7)28(53(21,69)20-48)9-8-27-50(5)14-12-29(49(3,4)26(50)11-15-51(27,52)6)73-47-42(77-45-37(65)34(62)31(59)24(18-55)71-45)39(38(66)40(75-47)43(67)68)74-46-41(35(63)32(60)25(19-56)72-46)76-44-36(64)33(61)30(58)23(17-54)70-44/h9,21,23-27,29-42,44-47,54-56,58-66,69H,8,10-20H2,1-7H3,(H,67,68)/t21-,23-,24-,25-,26+,27-,29+,30-,31+,32+,33+,34+,35+,36-,37-,38+,39+,40+,41-,42-,44+,45+,46+,47-,50+,51-,52-,53+/m1/s1	IILVEMAGCSQHDC-SDYIUMBZSA-N	1105.222	Camellidin II	CC1(C)CC[C@@H]2C(=O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@]2(O)C1	C53H84O24				cas	96827-23-5;	;kegg	C08934;	;knapsack	C00003508;	;formula	C53H84O24
chebi:107947				N-[2-cyano-5-(cyanomethylthio)-4-phenyl-3-thiophenyl]-4-fluorobenzamide		UJJUFSTZXKHSRU-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=C(SC(=C2NC(=O)C3=CC=C(C=C3)F)C#N)SCC#N	C20H12FN3OS2	InChI=1S/C20H12FN3OS2/c21-15-8-6-14(7-9-15)19(25)24-18-16(12-23)27-20(26-11-10-22)17(18)13-4-2-1-3-5-13/h1-9H,11H2,(H,24,25)	393.460				lincs	LSM-19324;	;formula	C20H12FN3OS2
chebi:89051				DG(20:3(5Z,8Z,11Z)/14:1(9Z)/0:0)		588.902	Diacylglycerol	O(C[C@](CO)(OC(CCCCCCC/C=C\\CCCC)=O)[H])C(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O	Diglyceride	DAG(20:3n9/14:1n5)	DAG(34:4)	C37H64O5	ZPMRPNXEEGOUEF-NATRZPEYSA-N	1-Meadoyl-2-myristoleoyl-sn-glycerol	Diacylglycerol(34:4)	DG(20:3/14:1)	DAG(20:3/14:1)	DG(20:3w9/14:1w5)	DG(20:3n9/14:1n5)	DG(34:4)	DAG(20:3w9/14:1w5)	(2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate	Diacylglycerol(20:3w9/14:1w5)	InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-21-14-12-10-8-6-4-2/h10,12,16-17,19-20,23,25,35,38H,3-9,11,13-15,18,21-22,24,26-34H2,1-2H3/b12-10-,17-16-,20-19-,25-23-/t35-/m0/s1	Diacylglycerol(20:3/14:1)	Diacylglycerol(20:3n9/14:1n5)		chebi:18035		hmdb	HMDB07444;	;pmid	20671299;	;formula	C37H64O5
chebi:114242				N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide		ZWRRCMRKCLGPSK-UHFFFAOYSA-N	CC1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)NCCN3CCC4=CC=CC=C4C3	InChI=1S/C23H26N4O2/c1-17-6-8-19(9-7-17)23-25-22(29-26-23)11-10-21(28)24-13-15-27-14-12-18-4-2-3-5-20(18)16-27/h2-9H,10-16H2,1H3,(H,24,28)	390.479	C23H26N4O2				lincs	LSM-25703;	;formula	C23H26N4O2
chebi:3209				Buformin		1-Butylbiguanide	XSEUMFJMFFMCIU-UHFFFAOYSA-N	InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)	Buformin	CCCCNC(=N)NC(N)=N	C6H15N5				cas	692-13-7;	;kegg	C07674	D00595;	;formula	C6H15N5
chebi:108423				3,7-dimethyl-1-(phenylmethyl)-8-[(phenylmethyl)amino]purine-2,6-dione		375.425	C21H21N5O2	InChI=1S/C21H21N5O2/c1-24-17-18(23-20(24)22-13-15-9-5-3-6-10-15)25(2)21(28)26(19(17)27)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3,(H,22,23)	CN1C2=C(N=C1NCC3=CC=CC=C3)N(C(=O)N(C2=O)CC4=CC=CC=C4)C	ZEUFAGMUQAKCPC-UHFFFAOYSA-N				lincs	LSM-19799;	;formula	C21H21N5O2
chebi:92910				LSM-3156		C1=CC(=C(C(=C1)F)C=CC2=C3C=CC=NC3=C(C=C2)O)F	C17H11F2NO	WGNVISLMPWGORV-UHFFFAOYSA-N	InChI=1S/C17H11F2NO/c18-14-4-1-5-15(19)13(14)8-6-11-7-9-16(21)17-12(11)3-2-10-20-17/h1-10,21H	283.273				lincs	LSM-3156;	;formula	C17H11F2NO
chebi:126864				N-[[(2S,3R,4S)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-methoxyacetamide		HYTBDRSJFLLOBU-QWFCFKBJSA-N	COCC(=O)NC[C@@H]1[C@H]([C@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3	InChI=1S/C21H24N2O4/c1-27-14-19(25)22-12-17-20(15-8-4-2-5-9-15)18(13-24)23(17)21(26)16-10-6-3-7-11-16/h2-11,17-18,20,24H,12-14H2,1H3,(H,22,25)/t17-,18-,20-/m1/s1	C21H24N2O4	368.427				lincs	LSM-38427;	;formula	C21H24N2O4
chebi:132203				6-carboxyfluorescein succinimidyl ester		473.389	carboxyfluorescein N-hydroxysuccinimide ester	1-[(3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carbonyl)oxy]pyrrolidine-2,5-dione	OSu-FAM	C25H15NO9	C12=CC(=CC=C2C3(C=4C=CC(=CC4O1)O)C=5C=C(C=CC5C(O3)=O)C(ON6C(CCC6=O)=O)=O)O	InChI=1S/C25H15NO9/c27-13-2-5-16-19(10-13)33-20-11-14(28)3-6-17(20)25(16)18-9-12(1-4-15(18)24(32)34-25)23(31)35-26-21(29)7-8-22(26)30/h1-6,9-11,27-28H,7-8H2	CFSE	1-[[(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-6-yl)carbonyl]oxy]-2,5-pyrrolidinedione	carboxyfluorescein succinimidyl ester	VDABVNMGKGUPEY-UHFFFAOYSA-N		chebi:53165		wikipedia	Carboxyfluorescein_succinimidyl_ester;	;pmid	2212694	8691143	10571670	9729043	9221753	9689107;	;formula	C25H15NO9;	;reaxys	8024096
chebi:77741				(S)-verapamil hydrochloride		(2S)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-isopropylpentanenitrile hydrochloride	(S)-verapamil HCl	C27H39ClN2O4	DOQPXTMNIUCOSY-YCBFMBTMSA-N	491.06300	(S)-verapamil.HCl	Cl.COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC	(4S)-4-cyano-4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylhexan-1-aminium chloride	InChI=1S/C27H38N2O4.ClH/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;/h9-12,17-18,20H,8,13-16H2,1-7H3;1H/t27-;/m0./s1				formula	C27H39ClN2O4
chebi:118152				N-[2-[(2R,5S,6R)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide		InChI=1S/C20H27N3O6/c24-10-18-15(5-4-14(29-18)7-8-21-19(25)12-1-2-12)23-20(26)22-13-3-6-16-17(9-13)28-11-27-16/h3,6,9,12,14-15,18,24H,1-2,4-5,7-8,10-11H2,(H,21,25)(H2,22,23,26)/t14-,15+,18+/m1/s1	C20H27N3O6	PYWNIQJEFPCHIF-VKJFTORMSA-N	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)C2CC2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	405.446				lincs	LSM-29601;	;formula	C20H27N3O6
chebi:50099				(4-chloro-2-methylphenoxy)acetic acid		(4-chloro-2-methylphenoxy)acetic acid	(2-Methyl-4-chlorophenoxy)acetic acid	InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)	2-Methyl-4-chlorophenoxyacetic acid	[(4-Chloro-o-tolyl)oxy]acetic acid	Agroxone	2-Methyl-4-chlorphenoxyessigsaeure	((4-chloro-o-tolyl)oxy)acetic acid	2,4-MCPA	MCPA	200.61866	Cc1cc(Cl)ccc1OCC(O)=O	WHKUVVPPKQRRBV-UHFFFAOYSA-N	MCP	C9H9ClO3		chebi:23152		wikipedia	MCPA;	;beilstein	2051752;	;kegg	C18528;	;formula	C9H9ClO3;	;pesticides	mcpa;	;cas	94-74-6;	;patent	US274810	GB573479	GB573510;	;reaxys	2051752;	;pmid	15669026
chebi:127210				(1R,2aS,8bS)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-[oxo(pyridin-4-yl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		C1[C@@H]2[C@@H]([C@@H](N2C(=O)C3=CC=NC=C3)CO)C4=CC=CC=C4N1C(=O)NC5=CC(=CC=C5)Cl	448.902	CCCMDIPFDONFPS-FSSWDIPSSA-N	InChI=1S/C24H21ClN4O3/c25-16-4-3-5-17(12-16)27-24(32)28-13-20-22(18-6-1-2-7-19(18)28)21(14-30)29(20)23(31)15-8-10-26-11-9-15/h1-12,20-22,30H,13-14H2,(H,27,32)/t20-,21+,22+/m1/s1	C24H21ClN4O3				lincs	LSM-38770;	;formula	C24H21ClN4O3
chebi:110499				2-[(1R,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		SQCXDLWHKVIWRB-HVZNUZIDSA-N	556.605	InChI=1S/C28H29FN2O7S/c1-36-20-7-2-17(3-8-20)15-30-27(33)14-21-13-24-23-12-19(6-11-25(23)38-28(24)26(16-32)37-21)31-39(34,35)22-9-4-18(29)5-10-22/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24-,26+,28+/m0/s1	C28H29FN2O7S	COC1=CC=C(C=C1)CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F		chebi:35358		lincs	LSM-21946;	;formula	C28H29FN2O7S
chebi:45257				ribostamycin		ribostamycin	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N	ribostamycinum	454.47270	NSKGQURZWSPSBC-VVPCINPTSA-N	antibiotic SF 733	C17H34N4O10	ribostamycin A	RIBOSTAMYCIN	(1R,2R,3R,4R,6S)-4,6-diamino-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside	Vistamycin	ribostamycine	ribostamicina	InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1	SF-733				wikipedia	Ribostamycin;	;metacyc	CPD-14143;	;pdbechem	RIO;	;kegg	D08478	C01759;	;formula	C17H34N4O10;	;drugbank	DB03615;	;cas	25546-65-0;	;patent	DE1814735	US3661892	US3799842;	;pmid	4792382	1551291	11741285	779802	5521353	4782052	7241802;	;knapsack	C00018782;	;reaxys	1357280
chebi:86912				O O diethyl thiophosphate		potassium diethoxy-oxido-sulfanylidene-$l^{5}-phosphane	InChI=1S/C4H11O3PS.K/c1-3-6-8(5,9)7-4-2;/h3-4H2,1-2H3,(H,5,9);/q;+1/p-1	C4H10KO3PS	[K+].S=P(OCC)(OCC)[O-]	potassium diethoxy-oxido-thioxo-phosphorane	potassium diethoxy-oxidanidyl-sulfanylidene-$l^{5}-phosphane	OVJCAYMARFNMQB-UHFFFAOYSA-M	potassium diethoxy-oxido-thioxophosphorane	207.97253349000002				formula	C4H10KO3PS
chebi:3558		chebi:503465		cerivastatin		cerivastatin acid	cerivastatin	InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1	(3R,5S,E)-7-(4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl)-3,5-dihydroxyhept-6-enoic acid	C26H34FNO5	(3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid	Cerivastatin	(3R,5S,6E)-7-(4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl)-3,5-dihydroxy-6-heptenoic acid	459.55030	SEERZIQQUAZTOL-ANMDKAQQSA-N	(3R,5S,6E)-7-(4-(p-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl)-3,5-dihydroxy-6-heptenoic acid	COCc1c(nc(C(C)C)c(\\C=C\\[C@@H](O)C[C@@H](O)CC(O)=O)c1-c1ccc(F)cc1)C(C)C		chebi:35972		wikipedia	Cerivastatin;	;beilstein	8366578;	;kegg	D07661	C07966;	;formula	C26H34FNO5	459.55030;	;cas	145599-86-6;	;drugbank	DB00439;	;pmid	17560788	18155906
chebi:51345				benzathine(2+)		C16H22N2	242.35936	N,N'-dibenzylethane-1,2-diaminium	JUHORIMYRDESRB-UHFFFAOYSA-P	InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/p+2	[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1				gmelin	1918654;	;formula	C16H22N2
chebi:65626				3beta-[(O-beta-D-glucopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4,5-trimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one		InChI=1S/C67H102O32/c1-27(2)10-13-36(71)28(3)67(84)44(96-64-58(91-29(4)70)54(38(73)25-89-64)98-63-57(45(74)37(72)24-88-63)97-59(83)30-18-39(85-7)55(87-9)40(19-30)86-8)21-35-33-12-11-31-20-32(14-16-65(31,5)34(33)15-17-66(35,67)6)92-61-51(80)49(78)47(76)43(95-61)26-90-60-53(82)50(79)56(42(23-69)94-60)99-62-52(81)48(77)46(75)41(22-68)93-62/h11,18-19,27-28,32-35,37-38,41-54,56-58,60-64,68-69,72-82,84H,10,12-17,20-26H2,1-9H3/t28-,32-,33+,34-,35-,37+,38-,41+,42+,43+,44-,45-,46+,47+,48-,49-,50+,51+,52+,53+,54-,56+,57+,58+,60+,61+,62-,63-,64-,65-,66-,67+/m0/s1	C67H102O32	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)C(C3)=CC[C@]3([H])[C@]4([H])CC[C@@]4(C)[C@@]3([H])C[C@H](O[C@@H]3OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5OC(=O)c5cc(OC)c(OC)c(OC)c5)[C@H]3OC(C)=O)[C@]4(O)[C@@H](C)C(=O)CCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	DZODFGYFSRVIOW-BVIHRYROSA-N	1419.50760		chebi:22798	chebi:36054	chebi:47622		pmid	12398536;	;formula	C67H102O32
chebi:89854				PC(o-22:0/18:3(6Z,9Z,12Z))		Phosphatidylcholine(22:0/18:3w6)	PC ae C40:3	Lecithin	Phosphatidylcholine(22:0/18:3n6)	GPCho(22:0/18:3w6)	1-Behenyl-2-g-linolenoyl-sn-glycero-3-phosphocholine	PC(22:0/18:3w6)	PC(22:0/18:3)	1-Behenyl-2-gamma-linolenoyl-sn-glycero-3-phosphocholine	826.222	C48H92NO7P	GPCho(22:0/18:3)	WEFAHDSLMVUAHQ-GEVWEYGMSA-N	PC(O-40:3)	O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])CCCCCCCCCCCCCCCCCCCCCC	(2-{[(2R)-3-(docosyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(22:0/18:3n6)	GPCho(22:0/18:3n6)	Phosphatidylcholine(22:0/18:3)	PC(40:3)	Phosphatidylcholine(40:3)	InChI=1S/C48H92NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h15,17,21,27,31,33,47H,6-14,16,18-20,22-26,28-30,32,34-46H2,1-5H3/b17-15-,27-21-,33-31-/t47-/m1/s1	GPCho(40:3)		chebi:36313		hmdb	HMDB13445;	;pmid	24023812;	;formula	C48H92NO7P
chebi:59855				A. haemolyticus strain 61 O-specific polysaccharide		707.63440	[(->3)-beta-D-QuipNAc4N[(S)-3-hydroxybutyryl]-(1->4)-beta-D-ManpNAcA-(1->4)-beta-D-GulpNAc3OAcA(1->)]n	[(->3)-beta-D-QuiNAc4N[(S)-3-hydroxybutyryl]-(1->4)-beta-D-ManNAcA-(1->4)-beta-D-GulNAc3OAcA(1->)]n	A. haemolyticus strain 61 O-PS repeating unit	Acinetobacter haemolyticus strain 61 O-PS repeating unit	C28H41N3O18				pmid	10406970;	;formula	C28H41N3O18
chebi:30805		chebi:4680	chebi:23865	chebi:41882	chebi:23864		dodecanoic acid		CH3-[CH2]10-COOH	CCCCCCCCCCCC(O)=O	Dodecylic acid	dodecoic acid	InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)	Laurinsaeure	C12:0	lauric acid	Dodecanoic acid	Vulvic acid	1-undecanecarboxylic acid	Coconut oil fatty acids	200.31780	Laurostearic acid	LAURIC ACID	Duodecylic acid	ABL	Lauric acid	POULHZVOKOAJMA-UHFFFAOYSA-N	Undecane-1-carboxylic acid	dodecanoic acid	n-dodecanoic acid	N-dodecanoic acid	Dodecylcarboxylate	C12H24O2	Duodecyclic acid	DAO	C12 fatty acid		chebi:39418	chebi:59554		wikipedia	Lauric_acid;	;um-bbd_compid	c0566;	;pdbechem	DAO;	;kegg	C02679;	;formula	C12H24O2;	;lipid_maps_instance	LMFA01010012;	;beilstein	1099477;	;metacyc	DODECANOATE;	;knapsack	C00001221;	;pmid	19387482	26884207;	;cas	143-07-7;	;hmdb	HMDB00638;	;gmelin	103520;	;drugbank	DB03017;	;reaxys	1099477
chebi:3207				budesonide		430.53386	InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1	(11beta,16alpha)-16,17-(Butylidenebis(oxy))-11,21-dihydroxypregna-1,4-diene-3,20-dione	11beta,21-dihydroxy-16alpha,17alpha-(butane-1,1-diyldioxy)pregna-1,4-diene-3,20-dione	budesonide	C25H34O6	VOVIALXJUBGFJZ-KWVAZRHASA-N	[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@H]2OC(CCC)O[C@@]12C(=O)CO		chebi:77166	chebi:36885		wikipedia	Budesonide;	;kegg	D00246;	;formula	C25H34O6;	;drugbank	DB01222;	;cas	51333-22-3;	;patent	DE2323215	US3929768;	;pmid	21616561
chebi:17609		chebi:3894	chebi:14024	chebi:23394	chebi:58204		cortisol 21-acetate		Cortell	C23H32O6	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(C)=O	ALEXXDVDDISNDU-JZYPGELDSA-N	21-O-acetylcortisol	InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1	404.49660	11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl acetate	Cortisol 21-acetate	cortisol 21-acetate	hydrocortisone 21-acetate	Hydrocortisone acetate	cortisol acetate		chebi:23396		cas	50-03-3;	;kegg	D00165	C02821;	;formula	C23H32O6;	;lipid_maps_instance	LMST02030093;	;beilstein	2066841;	;drugbank	DB00741
chebi:34360				4'-hydroxychalcone		C15H12O2	InChI=1S/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6+	UAHGNXFYLAJDIN-IZZDOVSWSA-N	Oc1ccc(cc1)C(=O)\\C=C\\c1ccccc1	224.25460	(2E)-1-(4-hydroxyphenyl)-3-phenylprop-2-en-1-one		chebi:23086		cas	2657-25-2;	;kegg	C14232;	;pmid	21703248;	;formula	C15H12O2;	;reaxys	2049150
chebi:7070				N,N,N-Trimethylmethanaminium chloride		N,N,N-Trimethylmethanaminium chloride	C4H12N.Cl	InChI=1S/C4H12N.ClH/c1-5(2,3)4;/h1-4H3;1H/q+1;/p-1	OKIZCWYLBDKLSU-UHFFFAOYSA-M	109.598	[Cl-].C[N+](C)(C)C	Tetramethylammonium chloride				cas	75-57-0;	;kegg	C11335;	;formula	C4H12N.Cl
chebi:115835				N-[(5S,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C23H35N3O5/c1-7-8-22(28)24-18-9-10-19-20(11-18)31-14-16(3)26(17(4)27)12-15(2)21(30-6)13-25(5)23(19)29/h9-11,15-16,21H,7-8,12-14H2,1-6H3,(H,24,28)/t15-,16+,21-/m1/s1	C23H35N3O5	HCBZRBWAINIAIP-VWKPWSFCSA-N	433.542	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C)C)OC)C		chebi:24995		lincs	LSM-27292;	;formula	C23H35N3O5
chebi:46326				N-(morpholin-4-ylcarbonyl)-N-\{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl\}-L-phenylalaninamide		C31H37N3O5S	InChI=1S/C31H37N3O5S/c35-30(29(24-26-12-6-2-7-13-26)33-31(36)34-19-21-39-22-20-34)32-27(17-16-25-10-4-1-5-11-25)18-23-40(37,38)28-14-8-3-9-15-28/h1-15,27,29H,16-24H2,(H,32,35)(H,33,36)/t27-,29-/m0/s1	[H]N(C(=O)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])S(=O)(=O)c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	563.70870	3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-5- PHENYL-PENTANE-1-SULFONYLBENZENE	Nalpha-(morpholin-4-ylcarbonyl)-N-{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-L-phenylalaninamide	NNOXYPYTWAQTTO-YTMVLYRLSA-N				pdbechem	VS1;	;formula	C31H37N3O5S
chebi:100842				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		371.407	STSQWNRYWIJNCW-ILHHOCCXSA-N	InChI=1S/C16H21NO7S/c1-22-15(19)7-10-6-12-11-5-9(17-25(2,20)21)3-4-13(11)24-16(12)14(8-18)23-10/h3-5,10,12,14,16-18H,6-8H2,1-2H3/t10-,12-,14+,16+/m1/s1	COC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	C16H21NO7S		chebi:35358		lincs	LSM-12216;	;formula	C16H21NO7S
chebi:113684				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1-methyl-4-imidazolesulfonamide		C20H29N5O5S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CNC)[C@@H](C)CO	KOTZITAVGRXIOH-KEYYUXOJSA-N	451.542	InChI=1S/C20H29N5O5S/c1-13-9-25(14(2)11-26)20(27)15-6-5-7-16(19(15)30-17(13)8-21-3)23-31(28,29)18-10-24(4)12-22-18/h5-7,10,12-14,17,21,23,26H,8-9,11H2,1-4H3/t13-,14+,17+/m1/s1		chebi:35358		lincs	LSM-25116;	;formula	C20H29N5O5S
chebi:72778				4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate(2-)		Nc1ccc(cc1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O	4-(beta-D-ribofuranosyl)aniline 5'-phosphate(2-)	4-(5-O-phosphonato-beta-D-ribofuranosyl)aniline(2-)	4-aminophenyl beta-D-ribofuranoside 5-phosphate(2-)	303.20510	InChI=1S/C11H16NO7P/c12-7-3-1-6(2-4-7)11-10(14)9(13)8(19-11)5-18-20(15,16)17/h1-4,8-11,13-14H,5,12H2,(H2,15,16,17)/p-2/t8-,9-,10-,11+/m1/s1	(1S)-1-(4-aminophenyl)-1,4-anhydro-5-O-phosphonato-D-ribitol	4-(5-O-phosphonato-beta-D-ribofuranosyl)aminobenzene(2-)	4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate	UKBUHWIOGWAJEO-DBIOUOCHSA-L	C11H14NO7P				pmid	12142414;	;formula	C11H14NO7P;	;metacyc	CPD-7652
chebi:47169				N-[(1S)-2-amino-1-(2,4-dichlorobenzyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide		N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE	N-[(1S)-2-amino-1-(2,4-dichlorobenzyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide	C19H19Cl2N5OS	436.35866		chebi:23697		pdbechem	796;	;formula	C19H19Cl2N5OS
chebi:51413				circumtrindene		QMGQDOOJOCPYIA-UHFFFAOYSA-N	triacenaphtho[3,2,1,8-cdefg:3',2',1',8'-ijklm:3'',2'',1'',8''-opqra]triphenylene	c1cc2c3ccc4ccc5c6ccc7ccc8c9ccc1c1c2c2c(c91)c1c8c7c6c1c1c5c4c3c21	C36H12	InChI=1S/C36H12/c1-7-16-17-9-3-14-5-11-20-21-12-6-15-4-10-19-18-8-2-13(1)22-25(16)31-32(26(18)22)34-28(19)24(15)30(21)36(34)35-29(20)23(14)27(17)33(31)35/h1-12H	444.48048				beilstein	7604302;	;formula	C36H12
chebi:43590				N-acetyltryptophyl-N(1)-\{3-[1-(N-acetyltryptophylvalyl)pyrrolidin-2-yl]-1-benzyl-2,3-dihydroxypropyl\}valinamide		InChI=1S/C50H64N8O8/c1-28(2)43(56-47(63)40(53-30(5)59)24-33-26-51-37-19-12-10-17-35(33)37)49(65)55-39(23-32-15-8-7-9-16-32)45(61)46(62)42-21-14-22-58(42)50(66)44(29(3)4)57-48(64)41(54-31(6)60)25-34-27-52-38-20-13-11-18-36(34)38/h7-13,15-20,26-29,39-46,51-52,61-62H,14,21-25H2,1-6H3,(H,53,59)(H,54,60)(H,55,65)(H,56,63)(H,57,64)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1	905.09228	N-ACETYLTRYPTOPHYL-N~1~-{3-[1-(N-ACETYLTRYPTOPHYLVALYL)PYRROLIDIN-2-YL]-1-BENZYL-2,3-DIHYDROXYPROPYL}VALINAMIDE	C50H64N8O8	BDIYLIYACVEIHS-QVWIHFFISA-N	N-acetyl-L-tryptophyl-N-{(1S,2S,3S)-3-[(2S)-1-(N-acetyl-L-tryptophyl-L-valyl)pyrrolidin-2-yl]-1-benzyl-2,3-dihydroxypropyl}-L-valinamide	[H]O[C@@]([H])([C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])c1c([H])n([H])c2c([H])c([H])c([H])c([H])c12)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])[C@@]([H])(O[H])[C@@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])c2c([H])n([H])c3c([H])c([H])c([H])c([H])c23)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]				pdbechem	IPF;	;formula	C50H64N8O8
chebi:35412				aminal		CN2R6	aminals	geminal diamines	[*]N([*])C([*])([*])N([*])[*]	40.02410				formula	CN2R6
chebi:70506				undulifoline		C20H24N2O3	340.41620	[H][C@@]12CCOC[C@@]3(C(=O)OC)c4[nH]c5ccccc5c4[C@]1([H])N(C)CC[C@@]23[H]	methyl(1S,6S,7R,16S)-13-methyl-5,6,7,12-tetrahydro-2H-7,1,6-(epiminopropane[1,3,3]triyl)oxonino[4,5-b]indole-1(4H)-carboxylate	InChI=1S/C20H24N2O3/c1-22-9-7-14-12-8-10-25-11-20(14,19(23)24-2)18-16(17(12)22)13-5-3-4-6-15(13)21-18/h3-6,12,14,17,21H,7-11H2,1-2H3/t12-,14-,17+,20-/m0/s1	ITRBOGBMPGNZBO-AJRGADBESA-N				pmid	21043460;	;formula	C20H24N2O3
chebi:58877				glycochenodeoxycholate 7-sulfate(2-)		glycochenodeoxycholate sulfate	C26H41NO8S	GLYPHOJMMLQNJQ-GYPHWSFCSA-L	glycochenodeoxycholate 7-sulfate	InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)35-36(32,33)34/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/p-2/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1	N-[3alpha-hydroxy-24-oxo-7alpha-(sulfonatooxy)-5beta-cholan-24-yl]glycinate	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](C2)OS([O-])(=O)=O)[C@H](C)CCC(=O)NCC([O-])=O	527.67100		chebi:59696	chebi:133720		formula	C26H41NO8S
chebi:101635				1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-[4-(trifluoromethyl)phenyl]urea		GXRZKRPKTHFHBM-ZMPRRUGASA-N	508.534	C25H31F3N4O4	InChI=1S/C25H31F3N4O4/c1-15-12-29-16(2)14-36-21-10-9-19(11-20(21)23(33)32(3)13-22(15)35-4)31-24(34)30-18-7-5-17(6-8-18)25(26,27)28/h5-11,15-16,22,29H,12-14H2,1-4H3,(H2,30,31,34)/t15-,16+,22-/m1/s1	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-12998;	;formula	C25H31F3N4O4
chebi:101747				2-fluoro-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)OC[C@H]1C)C)OC)C	HGUJNTNFLCOWHI-MPCDZSKCSA-N	InChI=1S/C27H36FN3O4/c1-6-13-31-15-18(2)25(34-5)16-30(4)27(33)22-12-11-20(14-24(22)35-17-19(31)3)29-26(32)21-9-7-8-10-23(21)28/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H,29,32)/t18-,19-,25-/m1/s1	C27H36FN3O4	485.592		chebi:24995		lincs	LSM-13109;	;formula	C27H36FN3O4
chebi:123623				3-(2-fluorophenyl)-1-[(2S,3R)-4-[(4-fluorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-1-[(2S)-1-hydroxypropan-2-yl]urea		InChI=1S/C23H31F2N3O5S/c1-16(13-28(17(2)15-29)23(30)26-21-8-6-5-7-20(21)25)22(33-4)14-27(3)34(31,32)19-11-9-18(24)10-12-19/h5-12,16-17,22,29H,13-15H2,1-4H3,(H,26,30)/t16-,17-,22-/m0/s1	499.573	C23H31F2N3O5S	C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC	DYSXQKGXYVAXRN-HOIFWPIMSA-N		chebi:35358		lincs	LSM-35065;	;formula	C23H31F2N3O5S
chebi:17339		chebi:12649	chebi:7393	chebi:21843		N(5)-acyl-L-ornithine		159.16310	N[C@@H](CCCNC([*])=O)C(O)=O	C6H11N2O3R	N5-Acyl-L-ornithine		chebi:83925		kegg	C02858;	;formula	C6H11N2O3R
chebi:68210				Gemmacolide H, (rel)-		InChI=1S/C28H35ClO12/c1-12-8-9-18(37-14(3)30)26(7)19(38-15(4)31)10-20(39-16(5)32)27(11-36-27)22(26)24(40-17(6)33)28(35)13(2)25(34)41-23(28)21(12)29/h8-9,13,18-24,35H,1,10-11H2,2-7H3/b9-8+/t13-,18-,19-,20+,21-,22+,23-,24-,26-,27+,28-/m0/s1	C28H35ClO12	599.02300	SOPGXGVLWJRPKF-GBGQAHMFSA-N	[H][C@@]12OC(=O)[C@H](C)[C@@]1(O)[C@@H](OC(C)=O)[C@]1([H])[C@](C)([C@H](C[C@@H](OC(C)=O)[C@]11CO1)OC(C)=O)[C@@H](OC(C)=O)\\C=C\\C(=C)[C@@H]2Cl		chebi:37581		pmid	21721519;	;formula	C28H35ClO12
chebi:125895				1-[[(3S,9R,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		645.790	InChI=1S/C36H47N5O6/c1-25-22-41(26(2)24-42)34(43)31-21-30(38-35(44)37-28-14-7-5-8-15-28)18-19-32(31)47-27(3)13-11-12-20-46-33(25)23-40(4)36(45)39-29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,42H,11-13,20,22-24H2,1-4H3,(H,39,45)(H2,37,38,44)/t25-,26-,27-,33-/m0/s1	C36H47N5O6	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4	YVJGPPMIPDJUMP-KIAQLKRMSA-N		chebi:24995		lincs	LSM-37462;	;formula	C36H47N5O6
chebi:64940				inositol phosphophytoceramide (t18:0)(1-)		a N-acyl-4-hydroxysphinganine-1-phosphoinositol	1-[{[(2S,3S4R)-2-alkanamido-3,4-dihydroxyoctadecyloxy](hydroxy)phosphinato}oxy]-D-myo-inositol	C25H48NO12PR	inositol phosphophytoceramide	Ins-1-P-Cer(t18:0)(1-)	585.62240	inositol phosphophytoceramide(1-)	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O	inositol phosphonatophytoceramide		chebi:64993		formula	C25H48NO12PR
chebi:99753				(2S,3S,4R)-1-(5-ethyl-2-thiazolyl)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		InChI=1S/C22H20FN3OS/c1-2-18-12-25-22(28-18)26-19(11-24)21(20(26)13-27)15-8-6-14(7-9-15)16-4-3-5-17(23)10-16/h3-10,12,19-21,27H,2,13H2,1H3/t19-,20+,21+/m1/s1	CCC1=CN=C(S1)N2[C@H]([C@H]([C@H]2C#N)C3=CC=C(C=C3)C4=CC(=CC=C4)F)CO	IQRVCTXELZIWDH-HKBOAZHASA-N	393.479	C22H20FN3OS				lincs	LSM-11132;	;formula	C22H20FN3OS
chebi:29899				oxidoiodine(1+)		142.90387	oxidoiodine(1+)	InChI=1S/IO/c1-2/q+1	ULDSQGQGADPJLA-UHFFFAOYSA-N	IO(+)	[IO](+)	IO	O=[I+]				gmelin	323013;	;formula	IO
chebi:69999				combretanone E		7beta,24-dihydroxy-24-methyl-9beta,19-cyclolanost-25-en-3-one	C31H50O3	DYFQGNVJYMAFHT-XPZPHRGNSA-N	470.72690	InChI=1S/C31H50O3/c1-19(2)29(8,34)13-9-20(3)21-10-12-28(7)25-22(32)17-23-26(4,5)24(33)11-14-30(23)18-31(25,30)16-15-27(21,28)6/h20-23,25,32,34H,1,9-18H2,2-8H3/t20-,21-,22+,23+,25+,27-,28+,29?,30-,31+/m1/s1	C[C@H](CCC(C)(O)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C		chebi:36130		reaxys	21312860;	;formula	C31H50O3;	;pmid	21265555
chebi:118549				N-[(2S,3R,6R)-6-[2-(4-cyclopropyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzenesulfonamide		C1C[C@H]([C@H](O[C@H]1CCN2C=C(N=N2)C3CC3)CO)NS(=O)(=O)C4=CC=C(C=C4)F	InChI=1S/C19H25FN4O4S/c20-14-3-6-16(7-4-14)29(26,27)22-17-8-5-15(28-19(17)12-25)9-10-24-11-18(21-23-24)13-1-2-13/h3-4,6-7,11,13,15,17,19,22,25H,1-2,5,8-10,12H2/t15-,17-,19-/m1/s1	DBHQDXKAYSPQOJ-SZVBFZGTSA-N	424.491	C19H25FN4O4S				lincs	LSM-29998;	;formula	C19H25FN4O4S
chebi:30742		chebi:21317	chebi:42277	chebi:5473		ethylene glycol		Ethanediol	Monoethylene glycol	ethane-1,2-diol	62.06784	1,2-ETHANEDIOL	2-Hydroxyethanol	1,2-Ethanediol	ethylene glycol	HO-CH2-CH2-OH	LYCAIKOWRPUZTN-UHFFFAOYSA-N	InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2	OCCO	Ethylene glycol	Glycol	1,2-Dihydroxyethane	C2H6O2				wikipedia	Ethylene_Glycol;	;um-bbd_compid	c0542;	;pdbechem	EDO;	;kegg	C01380	C15588;	;formula	C2H6O2;	;cas	107-21-1;	;metacyc	GLYCOL;	;knapsack	C00007409;	;pmid	23827374	9463526	18612987	16901854	10349109	17186009	24045699	17439666	23764541	15716482	17979222	17336832;	;beilstein	505945;	;gmelin	943;	;reaxys	505945
chebi:115318				3-fluoro-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		DKOCUBLREHHOPE-MCFFVMPBSA-N	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C	C24H30FN3O4	443.512	InChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-11-19(27-23(29)17-6-5-7-18(25)10-17)8-9-20(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16-,22+/m1/s1		chebi:24995		lincs	LSM-26775;	;formula	C24H30FN3O4
chebi:130178				2-(dimethylamino)-1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(2-thiazolylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		InChI=1S/C24H31N5O3S/c1-26(2)11-21(31)29-15-24(13-28(14-24)10-20-25-7-8-33-20)22-17-6-5-16(32-4)9-18(17)27(3)23(22)19(29)12-30/h5-9,19,30H,10-15H2,1-4H3/t19-/m1/s1	KSTCOTQDIKKEAC-LJQANCHMSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)CC5=NC=CS5)C(=O)CN(C)C)CO	C24H31N5O3S	469.602				lincs	LSM-41728;	;formula	C24H31N5O3S
chebi:130069				[(1R)-1-(hydroxymethyl)-7-methoxy-1'-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]yl]-phenylmethanone		InChI=1S/C24H27N3O3/c1-30-17-7-8-18-19(13-17)26-22-20(14-28)25-15-24(21(18)22)9-11-27(12-10-24)23(29)16-5-3-2-4-6-16/h2-8,13,20,25-26,28H,9-12,14-15H2,1H3/t20-/m0/s1	405.490	AUWZQCQMTQQGSM-FQEVSTJZSA-N	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](NCC34CCN(CC4)C(=O)C5=CC=CC=C5)CO	C24H27N3O3				lincs	LSM-41620;	;formula	C24H27N3O3
chebi:33854		chebi:22640	chebi:22620	chebi:13818	chebi:2831		aromatic alcohol		aryl alcohol	aromatic alcohols	aryl alcohols		chebi:30879		formula	
chebi:67339				Veraguamide I, (rel)-		CCCCC[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1C)C(C)C)[C@@H](C)CC	C37H64N4O8	DOBIBZDFHDCVHA-AVCHBABLSA-N	692.92610	InChI=1S/C37H64N4O8/c1-13-15-16-19-27-25(10)32(42)38-28(21(3)4)34(44)40(12)30(23(7)8)37(47)49-31(24(9)14-2)35(45)41-20-17-18-26(41)33(43)39(11)29(22(5)6)36(46)48-27/h21-31H,13-20H2,1-12H3,(H,38,42)/t24-,25-,26-,27+,28-,29-,30-,31-/m0/s1		chebi:35213		pmid	21488639;	;formula	C37H64N4O8
chebi:37287				(3R)-3-isopropenyl-6-oxoheptanoic acid		(3R)-3-Isopropenyl-6-oxoheptanoic acid	InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m1/s1	C10H16O3	NJOIWWRMLFSDTM-SECBINFHSA-N	(3R)-6-oxo-3-(prop-1-en-2-yl)heptanoic acid	(3R)-4-methyl-3-(3-oxobutyl)pent-4-enoic acid	184.23220	CC(=C)[C@H](CCC(C)=O)CC(O)=O		chebi:64264		beilstein	1725660;	;kegg	C11405;	;reaxys	1725660;	;formula	C10H16O3
chebi:53406				cis-1,4-polyisoprene		poly(isoprene)	(C5H8)n	poly[(2Z)-2-methylbut-2-ene-1,4-diyl]		chebi:53405		beilstein	10767314;	;formula	(C5H8)n
chebi:103689				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		C30H33F3N4O4	570.604	InChI=1S/C30H33F3N4O4/c1-19-15-37(20(2)18-38)29(40)24-5-4-6-25(35-28(39)22-11-13-34-14-12-22)27(24)41-26(19)17-36(3)16-21-7-9-23(10-8-21)30(31,32)33/h4-14,19-20,26,38H,15-18H2,1-3H3,(H,35,39)/t19-,20-,26+/m0/s1	KEFKPOALKIRQIF-CUVVAGTFSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-15033;	;formula	C30H33F3N4O4
chebi:98528				2-[(2S,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide		MAZJZTZSELFTOO-AVCGJXAMSA-N	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@H](O3)CC(=O)NCC4=CC=CC=C4F)N(C2=O)C	C25H30FN3O6S	519.588	InChI=1S/C25H30FN3O6S/c1-3-36(32,33)28-17-8-11-22-19(12-17)25(31)29(2)21-10-9-18(35-23(21)15-34-22)13-24(30)27-14-16-6-4-5-7-20(16)26/h4-8,11-12,18,21,23,28H,3,9-10,13-15H2,1-2H3,(H,27,30)/t18-,21-,23+/m0/s1		chebi:35358		lincs	LSM-9907;	;formula	C25H30FN3O6S
chebi:116542				5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(phenylmethyl)imino-3-prop-2-enyl-4-thiazolidinone		423.554	InChI=1S/C22H21N3O2S2/c1-4-12-25-20(26)19(29-22(25)23-14-15-8-6-5-7-9-15)21-24(2)17-13-16(27-3)10-11-18(17)28-21/h4-11,13H,1,12,14H2,2-3H3	CN1C2=C(C=CC(=C2)OC)SC1=C3C(=O)N(C(=NCC4=CC=CC=C4)S3)CC=C	C22H21N3O2S2	HRDPRTLZKJAGFY-UHFFFAOYSA-N				lincs	LSM-27997;	;formula	C22H21N3O2S2
chebi:124869				4-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[[1-oxo-3-(1-piperidinyl)propyl]amino]ethyl]-3-oxanyl]benzamide		InChI=1S/C23H34FN3O4/c24-18-6-4-17(5-7-18)23(30)26-20-9-8-19(31-21(20)16-28)10-12-25-22(29)11-15-27-13-2-1-3-14-27/h4-7,19-21,28H,1-3,8-16H2,(H,25,29)(H,26,30)/t19-,20-,21-/m0/s1	C23H34FN3O4	435.533	WNYASTHCVUIKOZ-ACRUOGEOSA-N	C1CCN(CC1)CCC(=O)NCC[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CC=C(C=C3)F				lincs	LSM-36311;	;formula	C23H34FN3O4
chebi:31114				3-Dimethylallyl-beta-hydroxy-L-tyrosyl-[pcp]		CC(C)=CCc1cc(ccc1O)C(O)[C@H](N)C(=O)S[*]	C14H18NO3SR	3-Dimethylallyl-beta-hydroxy-L-tyrosyl-[pcp]				kegg	C12460;	;formula	C14H18NO3SR
chebi:61718				p-aminophenylphosphocholine		APPC	4-aminophenylphosphocholine	274.25330	InChI=1S/C11H19N2O4P/c1-13(2,3)8-9-16-18(14,15)17-11-6-4-10(12)5-7-11/h4-7H,8-9,12H2,1-3H3	4-Aminophenylphosphorylcholine	4-aminophenyl 2-(trimethylammonio)ethyl phosphate	PAPPC	C[N+](C)(C)CCOP([O-])(=O)Oc1ccc(N)cc1	p-Aminophenylphosphorylcholine	C11H19N2O4P	4-aminophenyl 2-(trimethylazaniumyl)ethyl phosphate	SBUYBNIDQXQZSZ-UHFFFAOYSA-N		chebi:36700		cas	102185-28-4;	;pmid	17331532	7690204	6198388;	;formula	C11H19N2O4P;	;reaxys	6431113
chebi:34553				Balofloxacin		C20H24FN3O4	MGQLHRYJBWGORO-LLVKDONJSA-N	CN[C@@H]1CCCN(C1)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1	InChI=1S/C20H24FN3O4/c1-22-11-4-3-7-23(9-11)17-15(21)8-13-16(19(17)28-2)24(12-5-6-12)10-14(18(13)25)20(26)27/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27)/t11-/m1/s1	389.421	Balofloxacin				cas	127294-70-6;	;kegg	C13906;	;formula	C20H24FN3O4
chebi:102911				2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		InChI=1S/C33H38N4O5S/c1-36-28-11-10-25(17-31(38)35-24-13-14-37(20-24)19-22-6-3-2-4-7-22)42-30(28)21-41-29-12-9-23(16-27(29)33(36)40)34-32(39)18-26-8-5-15-43-26/h2-9,12,15-16,24-25,28,30H,10-11,13-14,17-21H2,1H3,(H,34,39)(H,35,38)/t24-,25-,28+,30+/m0/s1	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6	602.746	C33H38N4O5S	YIAMBQQGWRAZTQ-ZTPXPFPDSA-N				lincs	LSM-14257;	;formula	C33H38N4O5S
chebi:50539		chebi:58617		thiolate anion		[S-][*]	SR	thiolates	thiolate anions	thiolate	thiolate anion	32.06500				formula	SR
chebi:7035				muscimol		Muscimol	NCc1cc(=O)[nH]o1	C4H6N2O2	ZJQHPWUVQPJPQT-UHFFFAOYSA-N	5-(aminomethyl)-3(2H)-isoxazolone	5-(aminomethyl)-1,2-oxazol-3(2H)-one	114.10260	InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)				wikipedia	Muscimol;	;beilstein	774694;	;kegg	C08311;	;formula	C4H6N2O2;	;cas	2763-96-4;	;pmid	21427702	22049436	24473816	18599311	2181052	24316475	21751026	24259680;	;knapsack	C00001423;	;reaxys	774694
chebi:71184				2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione		XMPOZGVQVZPRFL-UHFFFAOYSA-N	218.20540	C12H10O4	InChI=1S/C12H10O4/c13-6-5-9-10(14)7-3-1-2-4-8(7)11(15)12(9)16/h1-4,13,16H,5-6H2	2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione	OCCC1=C(O)C(=O)c2ccccc2C1=O		chebi:132157		reaxys	9562455;	;formula	C12H10O4
chebi:80283				Defensin beta-3				chebi:82761		kegg	C16061
chebi:62750				nitrosoperoxycarbonic acid		CHNO5	OC(=O)OON=O	107.02230	InChI=1S/CHNO5/c3-1(4)6-7-2-5/h(H,3,4)	KSZMOTXUZYNGAZ-UHFFFAOYSA-N		chebi:25702		pmid	12379821;	;formula	CHNO5
chebi:132126				dihydroxy-1,4-benzoquinones				chebi:71648	chebi:132124	chebi:33823		formula	
chebi:70608				cauferoside		QXUYLJHWIGWKRJ-SZGIIFIUSA-N	InChI=1S/C30H40O10/c1-15-11-20(39-28-26(36)25(35)24(34)21(13-31)40-28)27-29(2,3)22(32)9-10-30(27,4)18(15)14-37-17-7-5-16-6-8-23(33)38-19(16)12-17/h5-8,12,18,20-22,24-28,31-32,34-36H,1,9-11,13-14H2,2-4H3/t18-,20-,21-,22-,24-,25+,26-,27-,28-,30+/m1/s1	560.63260	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1CC(=C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@]2(C)CC[C@@H](O)C(C)(C)[C@@]12[H]	C30H40O10				pmid	20961138;	;formula	C30H40O10
chebi:102012				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	C25H34N2O6	SADUCKDCBXEUGG-HJBWUJCXSA-N	458.548	InChI=1S/C25H34N2O6/c28-15-22-24-20(13-18(32-22)14-23(29)27-8-2-1-3-9-27)19-12-17(4-5-21(19)33-24)26-25(30)16-6-10-31-11-7-16/h4-5,12,16,18,20,22,24,28H,1-3,6-11,13-15H2,(H,26,30)/t18-,20+,22+,24-/m1/s1				lincs	LSM-13373;	;formula	C25H34N2O6
chebi:9715				triforine		434.96200	1,4-Bis(1-formamido-2,2,2-trichloroethyl)piperazine	Biformylchlorazin	1,4-Bis(2,2,2-trichloro-1-formamidoethyl)piperazine	RROQIUMZODEXOR-UHFFFAOYSA-N	N,N'-(Piperazine-1,4-diylbis((trichloromethyl)methylene))diformamide	InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)	C10H14Cl6N4O2	N,N'-[piperazine-1,4-diylbis(2,2,2-trichloroethane-1,1-diyl)]diformamide	N,N'-(1,4-Piperazinediylbis(2,2,2-trichloroethylidene))bisformamide	Funginex	ClC(Cl)(Cl)C(NC=O)N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl		chebi:24079		pesticides	triforine;	;kegg	C10960;	;formula	C10H14Cl6N4O2;	;cas	26644-46-2;	;patent	US3975527	EP0031454;	;pmid	7821004	1267484	15052559	597629	890154	680740	1002932	24122157	2471555;	;reaxys	626358
chebi:17898		chebi:22348	chebi:8814	chebi:12776		all-trans-retinal		all-trans-Vitamin A aldehyde	(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal	Retinal	all-trans-retinaldehyde	all-trans-Retinene	C20H28O	Vitamin A aldehyde	284.43572	InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+	Retinene	all-trans-Retinal	all-trans-retinal	NCYCYZXNIZJOKI-OVSJKPMPSA-N	retinaldehyde	[H]C(=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C		chebi:15035		wikipedia	Retinal;	;pdbechem	RET;	;kegg	C00376;	;hmdb	HMDB01358;	;formula	C20H28O;	;lipid_maps_instance	LMPR01090002;	;cas	116-31-4;	;pmid	22621924	22162152	15500295	22841964	15686550	22428905	22220722	21995425	21447403	22559266	22515697	12168520	16128572	22198730	22417174	15724104	17326003	22431612	22879987	22529810	16054134;	;metacyc	RETINAL
chebi:62640				alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc		[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranose	C32H51NO27	alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-beta-GlcNAc	881.73780	InChI=1S/C32H51NO27/c1-9(36)33-17-22(46)20(44)16(56-26(17)47)8-55-31(28(50)51)4-15(21(45)24(59-31)13(40)6-35)57-32(29(52)53)3-11(38)19(43)25(60-32)14(41)7-54-30(27(48)49)2-10(37)18(42)23(58-30)12(39)5-34/h10-26,34-35,37-47H,2-8H2,1H3,(H,33,36)(H,48,49)(H,50,51)(H,52,53)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,30-,31-,32-/m1/s1	ZXBBLGDMKRUAFL-HAACUUTCSA-N		chebi:60316		pmid	1372290	21405106;	;formula	C32H51NO27
chebi:75976		chebi:84740		1-(beta-D-galactosyl)-N-behenoylsphingosine		docosanoylgalactosylceramide	InChI=1S/C46H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,39-41,43-46,48-49,51-53H,3-32,34,36-38H2,1-2H3,(H,47,50)/b35-33+/t39-,40+,41+,43-,44-,45+,46+/m0/s1	YIGARKIIFOHVPF-YMBRMJIUSA-N	1-(beta-D-galactosyl)-N-docosanoylsphingosine	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	22:0-GalC	1-(D-galactosyl)-N-docosanoylsphingosine	N-[(2S,3R,4E)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]docosanamide	GalCer(d18:1/22:0)	Galbeta-Cer(d18:1/22:0)	C46H89NO8	784.20080		chebi:18390		reaxys	9379709;	;formula	C46H89NO8;	;lipid_maps_instance	LMSP0501AC04
chebi:128819				[(3aS,4R,9bS)-1-(2-fluorophenyl)sulfonyl-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC(=CC=C4)OC)S(=O)(=O)C5=CC=CC=C5F)CO	InChI=1S/C26H27FN2O4S/c1-28-23-11-10-18(17-6-5-7-19(14-17)33-2)15-21(23)26-20(24(28)16-30)12-13-29(26)34(31,32)25-9-4-3-8-22(25)27/h3-11,14-15,20,24,26,30H,12-13,16H2,1-2H3/t20-,24-,26-/m0/s1	C26H27FN2O4S	OQGGSWBKNXINQW-RJWMVNQGSA-N	482.569				lincs	LSM-40371;	;formula	C26H27FN2O4S
chebi:108620				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		C22H31N5O5	445.513	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CNC)[C@H](C)CO	InChI=1S/C22H31N5O5/c1-12-10-27(13(2)11-28)21(29)16-7-6-8-17(20(16)31-18(12)9-23-5)24-22(30)25-19-14(3)26-32-15(19)4/h6-8,12-13,18,23,28H,9-11H2,1-5H3,(H2,24,25,30)/t12-,13+,18-/m0/s1	MPDMLCBONFVZSW-JCGVRSQUSA-N		chebi:35618		lincs	LSM-20020;	;formula	C22H31N5O5
chebi:57783				NADPH(4-)		2'-O-phosphonatoadenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] diphosphate}	NADPH	C21H26N7O17P3	741.38910	NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-4/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	ACFIXJIJDZMPPO-NNYOXOHSSA-J	NADPH tetraanion				beilstein	10411862;	;formula	C21H26N7O17P3
chebi:85997				sangivamycin		4-amino-7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide	InChI=1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1	NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	7-Deazaadenosine-7-carboxamide	C12H15N5O5	309.27800	7-Deaza-7-carbamoyladenosine	OBZJZDHRXBKKTJ-JTFADIMSSA-N				beilstein	626355;	;cas	18417-89-5;	;reaxys	626355;	;formula	C12H15N5O5;	;pmid	3338987	26024233
chebi:92436				(4S,5R)-N-(4-bromophenyl)-3-oxo-4,5-diphenyl-1-pyrazolidinecarboxamide		LMUQHXHWJWQXSD-PMACEKPBSA-N	InChI=1S/C22H18BrN3O2/c23-17-11-13-18(14-12-17)24-22(28)26-20(16-9-5-2-6-10-16)19(21(27)25-26)15-7-3-1-4-8-15/h1-14,19-20H,(H,24,28)(H,25,27)/t19-,20-/m0/s1	C22H18BrN3O2	C1=CC=C(C=C1)[C@H]2[C@@H](N(NC2=O)C(=O)NC3=CC=C(C=C3)Br)C4=CC=CC=C4	436.302				lincs	LSM-2541;	;formula	C22H18BrN3O2
chebi:7308				N-Methyl-4-aminobenzoate		C8H9NO2	N-Methyl-4-aminobenzoate	ZVIDMSBTYRSMAR-UHFFFAOYSA-N	151.163	CNc1ccc(cc1)C(O)=O	InChI=1S/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)		chebi:22495		kegg	C03522;	;formula	C8H9NO2
chebi:102648				2-[(3R,6aR,8S,10aR)-1-[(3,5-dichlorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC(=CC(=C3)Cl)Cl)O)O[C@@H]1CC(=O)N4CCC5=CC=CC=C5C4	C27H30Cl2N2O5	533.444	RFSVTUPSJXWLCE-RCTAOEEJSA-N	InChI=1S/C27H30Cl2N2O5/c28-20-9-19(10-21(29)11-20)27(34)31-14-22(32)15-35-16-25-24(31)6-5-23(36-25)12-26(33)30-8-7-17-3-1-2-4-18(17)13-30/h1-4,9-11,22-25,32H,5-8,12-16H2/t22-,23+,24-,25+/m1/s1				lincs	LSM-13995;	;formula	C27H30Cl2N2O5
chebi:85848				CDP-1,2-dilinoleoyl-sn-glycerol		InChI=1S/C48H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h11-14,17-20,35-36,40-41,45-47,54-55H,3-10,15-16,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b13-11-,14-12-,19-17-,20-18-/t40-,41-,45-,46-,47-/m1/s1	CDP-DG(18:2(9Z,12Z)/18:2(9Z,12Z))	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	1002.11540	ZANLCKMSXQYNAA-YKWHDRSBSA-N	5'-O-[({[(2R)-2,3-bis{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]cytidine	C48H81N3O15P2	CDP-DG(18:2/18:2)	1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-cytidine-5'-diphosphate		chebi:17962		formula	C48H81N3O15P2
chebi:121739				6-[2-amino-5-(2-bromophenoxy)-1H-pyrimidin-6-ylidene]-3-ethoxy-1-cyclohexa-2,4-dienone		InChI=1S/C18H16BrN3O3/c1-2-24-11-7-8-12(14(23)9-11)17-16(10-21-18(20)22-17)25-15-6-4-3-5-13(15)19/h3-10H,2H2,1H3,(H3,20,21,22)	402.242	HFNDIBMLQKRDPU-UHFFFAOYSA-N	CCOC1=CC(=O)C(=C2C(=CN=C(N2)N)OC3=CC=CC=C3Br)C=C1	C18H16BrN3O3				lincs	LSM-33182;	;formula	C18H16BrN3O3
chebi:130635				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methylbenzenesulfonamide		InChI=1S/C30H43N3O5S/c1-21-10-13-26(14-11-21)39(36,37)31-25-12-15-28-27(16-25)30(35)33(23(3)20-34)17-22(2)29(38-28)19-32(4)18-24-8-6-5-7-9-24/h10-16,22-24,29,31,34H,5-9,17-20H2,1-4H3/t22-,23-,29-/m1/s1	557.747	NZHWHUJBRQKMJV-VDWGHMIBSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	C30H43N3O5S		chebi:35358		lincs	LSM-42184;	;formula	C30H43N3O5S
chebi:87432				methyl octanoate		methyl octanoate	octanoic acid methyl ester	caprylic acid methyl ester	CCCCCCCC(=O)OC	C9H18O2	158.23800	methyl caprylate	JGHZJRVDZXSNKQ-UHFFFAOYSA-N	InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3		chebi:4986	chebi:87657		cas	111-11-5;	;hmdb	HMDB31291;	;reaxys	1752270;	;formula	C9H18O2
chebi:64900		chebi:64903		[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA		931.73500	C31H48N7O18P3S	QRPFCCJPSQOMPY-WNZSEHGDSA-N	2-oxo-Delta(3)-4,5,5-trimethylcyclopentenylacetyl-coenzyme A	CC1=CC(=O)[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)C1(C)C	[(R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetyl-coenzyme A	InChI=1S/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17-,19+,23+,24+,25-,29+/m0/s1		chebi:17984		pmid	22267661	6848481;	;formula	C31H48N7O18P3S
chebi:97836				2-[(2R,4aR,12aR)-8-[(4-chlorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		458.892	InChI=1S/C23H23ClN2O6/c1-26-18-8-7-16(11-21(27)28)32-20(18)12-31-19-9-6-15(10-17(19)23(26)30)25-22(29)13-2-4-14(24)5-3-13/h2-6,9-10,16,18,20H,7-8,11-12H2,1H3,(H,25,29)(H,27,28)/t16-,18-,20+/m1/s1	SDVZNQMNQVCLRJ-POAQFYNOSA-N	C23H23ClN2O6	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)Cl)CC(=O)O				lincs	LSM-9215;	;formula	C23H23ClN2O6
chebi:99256				3-(4-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-[(1-methyl-4-imidazolyl)sulfonyl]amino]butyl]urea		APPCZAALLCDYNG-GJYPPUQNSA-N	485.575	C21H32FN5O5S	InChI=1S/C21H32FN5O5S/c1-15(19(32-5)11-26(4)33(30,31)20-12-25(3)14-23-20)10-27(16(2)13-28)21(29)24-18-8-6-17(22)7-9-18/h6-9,12,14-16,19,28H,10-11,13H2,1-5H3,(H,24,29)/t15-,16+,19+/m1/s1	C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)S(=O)(=O)C2=CN(C=N2)C)OC				lincs	LSM-10635;	;formula	C21H32FN5O5S
chebi:127589				N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO	714.274	InChI=1S/C35H44ClN5O7S/c1-23-20-41(24(2)22-42)35(45)28-19-26(38-33(43)11-5-4-6-12-34(44)39-30-10-8-7-9-29(30)37)15-18-31(28)48-32(23)21-40(3)49(46,47)27-16-13-25(36)14-17-27/h7-10,13-19,23-24,32,42H,4-6,11-12,20-22,37H2,1-3H3,(H,38,43)(H,39,44)/t23-,24+,32+/m0/s1	RHYTZGVPXCXTDU-JOUUIMRQSA-N	C35H44ClN5O7S		chebi:35358		lincs	LSM-39146;	;formula	C35H44ClN5O7S
chebi:132063				(12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoate		(5Z,8Z,10E,12S)-12-hydroperoxy-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-5,8,10-trienoate	C(CCC([O-])=O)/C=C\\C/C=C\\C=C\\[C@H](C[C@@H]1[C@H](CCCCC)O1)OO	(12S)-HP-(14R,15S)-EET(1-)	(12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-eicosatrienoate	InChI=1S/C20H32O5/c1-2-3-10-14-18-19(24-18)16-17(25-23)13-11-8-6-4-5-7-9-12-15-20(21)22/h5-8,11,13,17-19,23H,2-4,9-10,12,14-16H2,1H3,(H,21,22)/p-1/b7-5-,8-6-,13-11+/t17-,18+,19-/m1/s1	FRAUAYJDJWCREF-UZZJIDQZSA-M	(12S)-hydroperoxy-(14R,15S)-EET(1-)	351.458	C20H31O5		chebi:76567	chebi:64012	chebi:131865	chebi:133652	chebi:57560		formula	C20H31O5
chebi:35437				calcium difluoride		WUKWITHWXAAZEY-UHFFFAOYSA-L	calcium fluoride	Kalziumdifluorid	CaF2	Kalziumfluorid	78.07481	[F-].[F-].[Ca++]	InChI=1S/Ca.2FH/h;2*1H/q+2;;/p-2	calcium difluoride	fluorite				cas	7789-75-5;	;gmelin	18380;	;formula	CaF2
chebi:16825		chebi:314	chebi:18655	chebi:12407		(R)-2-methylimino-1-phenylpropan-1-ol		InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-7,10,12H,1-2H3/t10-/m0/s1	(1R)-2-(methylimino)-1-phenylpropan-1-ol	WJOBFSVTSCWIDG-JTQLQIEISA-N	(R)-2-Methylimino-1-phenylpropan-1-ol	(R)-2-methylimino-1-phenylpropan-1-ol	163.21636	CN=C(C)[C@H](O)c1ccccc1	C10H13NO		chebi:26279		kegg	C04351;	;formula	C10H13NO
chebi:5869				Imazaquin		311.336	InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)	C17H17N3O3	Imazaquin	CC(C)C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(O)=O	CABMTIJINOIHOD-UHFFFAOYSA-N				cas	81335-37-7;	;kegg	C05076;	;formula	C17H17N3O3
chebi:120320				2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		371.407	InChI=1S/C16H21NO7S/c1-22-11-3-6-13(7-4-11)25(20,21)17-14-8-5-12(9-16(19)23-2)24-15(14)10-18/h3-8,12,14-15,17-18H,9-10H2,1-2H3/t12-,14-,15-/m0/s1	COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)OC	QXJDCVBLBQBSAR-QEJZJMRPSA-N	C16H21NO7S		chebi:35358		lincs	LSM-31763;	;formula	C16H21NO7S
chebi:63270				N-acetyl-beta-D-galactosamine 6-sulfate(1-)		beta-D-GalpNAc6S(1-)	InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/p-1/t4-,5-,6+,7-,8-/m1/s1	N-acetyl-beta-D-galactosamine 6-sulfate	2-(acetylamino)-2-deoxy-6-O-sulfonato-beta-D-galactopyranose	CC(=O)N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O	C8H14NO9S	2-acetamido-2-deoxy-6-O-sulfonato-beta-D-galactopyranose	WJFVEEAIYIOATH-JAJWTYFOSA-M	300.26300		chebi:58958		pmid	19416976;	;formula	C8H14NO9S
chebi:79983				N-Acetyl-beta-D-galactosaminyl-(1->4)-beta-D-glucuronosylproteoglycan		C14H22NO12	396.32400	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]1C(O)=O				kegg	C15577;	;formula	C14H22NO12
chebi:116572				2-(1-cyclopropyliminoethyl)indene-1,3-dione		InChI=1S/C14H13NO2/c1-8(15-9-6-7-9)12-13(16)10-4-2-3-5-11(10)14(12)17/h2-5,9,12H,6-7H2,1H3	227.259	C14H13NO2	CC(=NC1CC1)C2C(=O)C3=CC=CC=C3C2=O	DHYHZSRBFZHBDG-UHFFFAOYSA-N		chebi:3992	chebi:24789		lincs	LSM-28027;	;formula	C14H13NO2
chebi:62696				Ins-1-P-Cer(d20:0/26:0)		IPC-A	(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate	(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl 1D-myo-inositol hydrogen phosphate	IPC-1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC	inositol-P-ceramide-A	950.35600	HEMBZZZIBPHUNE-OSOATLSDSA-N	InChI=1S/C52H104NO11P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(55)53-44(43-63-65(61,62)64-52-50(59)48(57)47(56)49(58)51(52)60)45(54)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h44-45,47-52,54,56-60H,3-43H2,1-2H3,(H,53,55)(H,61,62)/t44-,45+,47-,48-,49+,50+,51+,52-/m0/s1	C52H104NO11P		chebi:60245		formula	C52H104NO11P
chebi:29233				deuteron		deuteron	d(+)	deuterium(1+)	deuterium cation	D	[2H+]	2.01410	D(+)	GPRLSGONYQIRFK-DYCDLGHISA-N	d	(2)H(+)	(2)1H(+)	InChI=1S/p+1/i/hD		chebi:15378		cas	14464-47-2	12597-73-8;	;gmelin	12590;	;formula	D
chebi:129988				[(3aR,4S,9bR)-8-(2-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		456.507	InChI=1S/C24H22F2N2O3S/c25-19-6-2-1-5-16(19)15-9-10-21-18(13-15)24-17(22(14-29)27-21)11-12-28(24)32(30,31)23-8-4-3-7-20(23)26/h1-10,13,17,22,24,27,29H,11-12,14H2/t17-,22-,24-/m1/s1	C1CN([C@@H]2[C@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=CC=C4F)CO)S(=O)(=O)C5=CC=CC=C5F	GIZIALDZCCRAES-CUHUQNRHSA-N	C24H22F2N2O3S				lincs	LSM-41539;	;formula	C24H22F2N2O3S
chebi:95499				(2S)-2-[(4S,5S)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		549.683	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3OC)O[C@@H]1CN(C)CC4=CN=CC=C4)[C@@H](C)CO	C30H35N3O5S	AWBBMFXXCINDIY-SBZVUBOMSA-N	InChI=1S/C30H35N3O5S/c1-22-18-33(23(2)21-34)39(35,36)30-14-12-24(11-13-26-9-5-6-10-27(26)37-4)16-28(30)38-29(22)20-32(3)19-25-8-7-15-31-17-25/h5-10,12,14-17,22-23,29,34H,18-21H2,1-4H3/t22-,23-,29+/m0/s1		chebi:51683		lincs	LSM-6878;	;formula	C30H35N3O5S
chebi:97907				LSM-9286		540.654	C32H36N4O4	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=NC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C32H36N4O4/c1-21-17-36(22(2)19-37)32(39)30-29(26-11-7-8-12-27(26)35(30)4)25-10-6-5-9-24(25)20-40-28(21)18-34(3)31(38)23-13-15-33-16-14-23/h5-16,21-22,28,37H,17-20H2,1-4H3/t21-,22-,28-/m1/s1	BXWHKXPVJGEBOL-DQCZWYHMSA-N		chebi:46867		lincs	LSM-9286;	;formula	C32H36N4O4
chebi:66272				7-epi-dioncophylline A		C24H27NO3	InChI=1S/C24H27NO3/c1-13-11-20(28-5)23-17(7-6-8-19(23)27-4)21(13)18-10-9-16-12-14(2)25-15(3)22(16)24(18)26/h6-11,14-15,25-26H,12H2,1-5H3/t14-,15-/m1/s1	377.47610	COc1cccc2c(c(C)cc(OC)c12)-c1ccc2C[C@@H](C)N[C@H](C)c2c1O	MXIZZLBQRBAZEX-HUUCEWRRSA-N				formula	C24H27NO3
chebi:7024				Multistatin		C\\C=C(/C)C(=O)O[C@H]1[C@H]2[C@H](OC(=O)C2=C)C(=O)[C@@H](C)[C@@H]2C=CC(=O)[C@@]12C	Multistatin	C20H22O6	358.386	InChI=1S/C20H22O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10,12,14,16-17H,4H2,1-3,5H3/b9-6+/t10-,12-,14+,16-,17-,20-/m0/s1	YPIMMVOHCVOXKT-SHJUBZLESA-N		chebi:37667		cas	64937-26-4;	;kegg	C09516;	;knapsack	C00003337;	;formula	C20H22O6
chebi:127539				(6R,7R,8R)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		COCC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=CC=C4F	InChI=1S/C22H23FN2O4/c1-29-13-21(28)24-10-18-22(19(12-26)25(18)20(27)11-24)15-8-6-14(7-9-15)16-4-2-3-5-17(16)23/h2-9,18-19,22,26H,10-13H2,1H3/t18-,19-,22+/m0/s1	ZZVYHDNDRLPCJL-CNNODRBYSA-N	398.428	C22H23FN2O4				lincs	LSM-39097;	;formula	C22H23FN2O4
chebi:133047				Gly-Phe zwitterion		[NH3+]CC(=O)N[C@H](C(=O)[O-])CC=1C=CC=CC1	GF zwitterion	glycylphenylalanine zwitterion	glycyl-L-phenylalanine zwitterion	C11H14N2O3	222.241	(2S)-2-(2-azaniumylacetamido)-3-phenylpropanoate	InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1	JBCLFWXMTIKCCB-VIFPVBQESA-N	Gly-L-Phe zwitterion		chebi:60466		formula	C11H14N2O3
chebi:101273				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		KKHGDJJULHRULI-NXCFDTQHSA-N	C28H28N2O5	C1=CC=C(C=C1)C(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC=C(C=C3)OC4=CC=CC=C4	InChI=1S/C28H28N2O5/c31-19-26-25(30-28(33)21-7-3-1-4-8-21)16-15-24(35-26)17-27(32)29-18-20-11-13-23(14-12-20)34-22-9-5-2-6-10-22/h1-16,24-26,31H,17-19H2,(H,29,32)(H,30,33)/t24-,25+,26-/m0/s1	472.533		chebi:35618		lincs	LSM-12640;	;formula	C28H28N2O5
chebi:72699				(2R)-trihomocitrate(3-)		(R)-trihomocitrate(3-)	C9H11O7	231.17940	(2R)-(homo)3citrate(3-)	InChI=1S/C9H14O7/c10-6(11)3-1-2-4-9(16,8(14)15)5-7(12)13/h16H,1-5H2,(H,10,11)(H,12,13)(H,14,15)/p-3/t9-/m1/s1	(R)-trihomocitrate	(2R)-2-hydroxy-1,2,6-hexanetricarboxylate	O[C@](CCCCC([O-])=O)(CC([O-])=O)C([O-])=O	YNPKOQYWJZNZGP-SECBINFHSA-K		chebi:27092		metacyc	CPD-301;	;formula	C9H11O7
chebi:31596				Febuxostat		Febuxostat	C16H16N2O3S				cas	144060-53-7;	;kegg	D01206;	;formula	C16H16N2O3S
chebi:130385				LSM-41934		C1[C@H]2[C@H]([C@H](N2C(=O)CN1C(=O)CC3=CN=CC=C3)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	ZAAUORSXPDRDRM-BXTSTYNKSA-N	C28H27N3O3	InChI=1S/C28H27N3O3/c32-19-25-28(23-12-10-21(11-13-23)9-8-20-5-2-1-3-6-20)24-17-30(18-27(34)31(24)25)26(33)15-22-7-4-14-29-16-22/h1-14,16,24-25,28,32H,15,17-19H2/t24-,25+,28+/m0/s1	453.533				lincs	LSM-41934;	;formula	C28H27N3O3
chebi:131445				4-methylpentanoyl-CoA(4-)		4-methylpentanoyl-CoA	C27H42N7O17P3S	861.648	isocaproyl-CoA	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC(C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	GESPQCUXDWNNGU-HDRQGHTBSA-J	InChI=1S/C27H46N7O17P3S/c1-15(2)5-6-18(36)55-10-9-29-17(35)7-8-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,37-38H,5-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/t16-,20-,21-,22+,26-/m1/s1		chebi:77636		pmid	16957230;	;formula	C27H42N7O17P3S;	;metacyc	CPD-17494
chebi:102876				2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		410.507	InChI=1S/C24H30N2O4/c1-26(2)17-8-9-21-19(12-17)20-13-18(29-22(15-27)24(20)30-21)14-23(28)25-11-10-16-6-4-3-5-7-16/h3-9,12,18,20,22,24,27H,10-11,13-15H2,1-2H3,(H,25,28)/t18-,20-,22-,24+/m1/s1	VTJOJCWIVRUFJE-YWWGLXIYSA-N	C24H30N2O4	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCCC4=CC=CC=C4				lincs	LSM-14222;	;formula	C24H30N2O4
chebi:112415				8-(2-propoxyphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one		C19H19NO4	InChI=1S/C19H19NO4/c1-2-7-22-16-6-4-3-5-12(16)13-9-19(21)20-15-10-18-17(8-14(13)15)23-11-24-18/h3-6,8,10,13H,2,7,9,11H2,1H3,(H,20,21)	325.359	CCCOC1=CC=CC=C1C2CC(=O)NC3=CC4=C(C=C23)OCO4	FKOKOJREXZYLQF-UHFFFAOYSA-N				lincs	LSM-23827;	;formula	C19H19NO4
chebi:3281				CMP-2-trimethylaminoethylphosphonate		CMP-N-trimethyl-2-aminoethylphosphonate	RNUGPSIGKYHQNQ-OJAKKHQRSA-O	C[N+](C)(C)CCP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O	InChI=1S/C14H26N4O10P2/c1-18(2,3)6-7-29(22,23)28-30(24,25)26-8-9-11(19)12(20)13(27-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1	CMP-2-trimethylaminoethylphosphonate	C14H27N4O10P2	473.333				kegg	C05674;	;formula	C14H27N4O10P2
chebi:32221		chebi:417367		tiaprofenic acid		5-benzoyl-alpha-methyl-2-thiopheneacetic acid	C14H12O3S	InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)	260.30800	2-(5-Benzyl-2-thienyl)propionsaeure	2-(5-benzoylthiophen-2-yl)propanoic acid	CC(C(O)=O)c1ccc(s1)C(=O)c1ccccc1	5-benzoyl-alpha-methylthiophene-2-acetic acid	alpha-methyl-5-benzoyl-2-thienylacetic acid	Tiaprofensaeure	acidum tiaprofenicum	2-(5-Benzoyl-thiophen-2-yl)-propionic acid	acide tiaprofenique	GUHPRPJDBZHYCJ-UHFFFAOYSA-N	tiaprofenic acid	acido tiaprofenico		chebi:76224	chebi:25384		wikipedia	Tiaprofenic_acid;	;beilstein	1380662;	;lincs	LSM-1769;	;kegg	D01325;	;formula	C14H12O3S	260.30800;	;drugbank	DB01600;	;cas	33005-95-7;	;patent	DE2055264	FR2112111;	;pmid	11169173
chebi:125885				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO	InChI=1S/C32H39N3O5/c1-22-18-35(23(2)21-36)32(38)28-17-26(33-31(37)16-24-8-6-5-7-9-24)12-15-29(28)40-30(22)20-34(3)19-25-10-13-27(39-4)14-11-25/h5-15,17,22-23,30,36H,16,18-21H2,1-4H3,(H,33,37)/t22-,23+,30-/m0/s1	545.670	RZTDCHBKGWJHSA-BURCIIJTSA-N	C32H39N3O5		chebi:22160		lincs	LSM-37452;	;formula	C32H39N3O5
chebi:122587				N-[(5R,6R,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		475.579	C25H37N3O6	InChI=1S/C25H37N3O6/c1-16-12-28(24(30)10-18-6-7-18)17(2)14-34-21-11-19(26-23(29)15-32-4)8-9-20(21)25(31)27(3)13-22(16)33-5/h8-9,11,16-18,22H,6-7,10,12-15H2,1-5H3,(H,26,29)/t16-,17-,22+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3	GTQGGUJFCSCMSO-YVHKJVDXSA-N		chebi:24995		lincs	LSM-34030;	;formula	C25H37N3O6
chebi:52409				o-quinomethane		NSDWWGAIPUNJAX-UHFFFAOYSA-N	106.12190	InChI=1S/C7H6O/c1-6-4-2-3-5-7(6)8/h2-5H,1H2	C7H6O	C=C1C=CC=CC1=O	o-quinone methide	6-methylidenecyclohexa-2,4-dien-1-one				beilstein	1922177;	;formula	C7H6O
chebi:44768				[\{4-[(2R,4E)-2-(1,3-benzothiazol-2-yl)-2-(1H-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl\}(difluoro)methyl]phosphonic acid		{4-[(2S,4E)-2-(1,3-BENZOTHIAZOL-2-YL)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-5-PHENYLPENT-4-ENYL]PHENYL}(DIFLUORO)METHYLPHOSPHONIC ACID	C31H25F2N4O3PS	GBLDYRVJENYQNH-AGLOJYHOSA-N	602.59193	InChI=1S/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/b11-8+/t30-/m1/s1	[H]OP(=O)(O[H])C(F)(F)c1c([H])c([H])c(c([H])c1[H])C([H])([H])[C@](c1nc2c([H])c([H])c([H])c([H])c2s1)(n1nnc2c([H])c([H])c([H])c([H])c12)C([H])([H])C(\\[H])=C(/[H])c1c([H])c([H])c([H])c([H])c1[H]	[{4-[(2R,4E)-2-(1,3-benzothiazol-2-yl)-2-(1H-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl}(difluoro)methyl]phosphonic acid				pdbechem	P90;	;formula	C31H25F2N4O3PS
chebi:55345				anagrelide hydrochloride		6,7-Dichloro-1,5-dihydroimidazo(2,1-b)-quinazolin-2(3H)-one monohydrochloride	Anagrelide HCL	6,7-dichloro-1,5-dihydroimidazo[2,1-b]quinazolin-2(3H)-one hydrochloride	292.54900	anagrelidum	TVWRQCIPWUCNMI-UHFFFAOYSA-N	Cl.Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl	anagrelida	C10H8Cl3N3O	InChI=1S/C10H7Cl2N3O.ClH/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7;/h1-2H,3-4H2,(H,13,14,16);1H	Anagrelid hydrochlorid	anagrelide				beilstein	4614131;	;cas	58579-51-4;	;kegg	D02933;	;formula	C10H8Cl3N3O;	;drugbank	DB00261
chebi:119416				LSM-30865		C30H40N4O4	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO	InChI=1S/C30H40N4O4/c1-19(2)31-30(37)32(5)16-26-20(3)15-34(21(4)17-35)29(36)28-27(23-12-8-7-11-22(23)18-38-26)24-13-9-10-14-25(24)33(28)6/h7-14,19-21,26,35H,15-18H2,1-6H3,(H,31,37)/t20-,21+,26-/m1/s1	OXCUXFUTEKJJPF-YZIHRLCOSA-N	520.664		chebi:46867		lincs	LSM-30865;	;formula	C30H40N4O4
chebi:115334				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C27H34N4O5S2	558.716	InChI=1S/C27H34N4O5S2/c1-19-15-31(17-26-28-12-13-37-26)20(2)18-36-24-14-21(29-38(33,34)22-8-6-5-7-9-22)10-11-23(24)27(32)30(3)16-25(19)35-4/h5-14,19-20,25,29H,15-18H2,1-4H3/t19-,20+,25+/m0/s1	DFOOTVJERHUVDB-WZOHSFFVSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4		chebi:24995		lincs	LSM-26791;	;formula	C27H34N4O5S2
chebi:107550				N4-(3-fluorophenyl)-N2-[3-(4-morpholinyl)propyl]-5-nitropyrimidine-2,4,6-triamine		BOFBGGWXWFWVCE-UHFFFAOYSA-N	C17H22FN7O3	391.401	C1COCCN1CCCNC2=NC(=C(C(=N2)NC3=CC(=CC=C3)F)[N+](=O)[O-])N	InChI=1S/C17H22FN7O3/c18-12-3-1-4-13(11-12)21-16-14(25(26)27)15(19)22-17(23-16)20-5-2-6-24-7-9-28-10-8-24/h1,3-4,11H,2,5-10H2,(H4,19,20,21,22,23)				lincs	LSM-18906;	;formula	C17H22FN7O3
chebi:127755				1-[(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-cyclopropylethanone		TYKFUBYMPYLPTF-DEOSSOPVSA-N	C28H32ClN3O3	InChI=1S/C28H32ClN3O3/c1-30-23-12-20(35-2)9-10-21(23)26-27(30)24(14-33)31(13-19-5-3-4-6-22(19)29)15-28(26)16-32(17-28)25(34)11-18-7-8-18/h3-6,9-10,12,18,24,33H,7-8,11,13-17H2,1-2H3/t24-/m0/s1	494.026	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)CC5CC5)CC6=CC=CC=C6Cl)CO				lincs	LSM-39312;	;formula	C28H32ClN3O3
chebi:88691				4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide		C=1(C=C(C=C(C1O)O)CC(CCC(OCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)=O)O)O	(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({[4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoyl]oxy}methoxy)oxane-2-carboxylic acid	InChI=1S/C18H24O13/c19-8(3-7-4-9(20)12(23)10(21)5-7)1-2-11(22)29-6-30-18-15(26)13(24)14(25)16(31-18)17(27)28/h4-5,8,13-16,18-21,23-26H,1-3,6H2,(H,27,28)/t8?,13-,14-,15+,16-,18+/m0/s1	GDEQVTXLETYPCM-GELMFUDPSA-N	448.376	C18H24O13		chebi:24302		hmdb	HMDB59970;	;pmid	22827565;	;formula	C18H24O13
chebi:31575				ethyl parahydroxybenzoate		C9H10O3	Ethyl parahydroxybenzoate	Ethylparaben		chebi:85122		cas	120-47-8;	;kegg	D01647;	;formula	C9H10O3
chebi:115711				2-nitrobenzoic acid [1-(4-methylphenyl)-1-oxopropan-2-yl] ester		WCXWRQHRYBYAMT-UHFFFAOYSA-N	C17H15NO5	313.305	CC1=CC=C(C=C1)C(=O)C(C)OC(=O)C2=CC=CC=C2[N+](=O)[O-]	InChI=1S/C17H15NO5/c1-11-7-9-13(10-8-11)16(19)12(2)23-17(20)14-5-3-4-6-15(14)18(21)22/h3-10,12H,1-2H3		chebi:76224		lincs	LSM-27168;	;formula	C17H15NO5
chebi:38457				N'-benzoyl-N-(tert-butyl)benzohydrazide		C18H20N2O2	benzoic acid, 2-benzoyl-1-(1,1-dimethylethyl)hydrazide	N'-benzoyl-N-tert-butylbenzohydrazide	RH 5849	NISLLQUWIJASOV-UHFFFAOYSA-N	296.36368	InChI=1S/C18H20N2O2/c1-18(2,3)20(17(22)15-12-8-5-9-13-15)19-16(21)14-10-6-4-7-11-14/h4-13H,1-3H3,(H,19,21)	N'-benzoyl-N-(tert-butyl)benzohydrazide	CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1		chebi:38455		beilstein	4257030;	;cas	112225-87-3;	;formula	C18H20N2O2
chebi:88752				CE(20:3(5Z,8Z,11Z))		CE(20:3/0:0)	Cholesterol 1-meadoic acid	675.123	C47H78O2	Cholesterol 1-(5Z,8Z,11Z-eicosatrienoate	(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate	CE(20:3)	Cholesterol Ester(20:3n9/0:0)	Cholesterol Ester(20:3/0:0)	Cholesterol 1-(5Z,8Z,11Z-eicosatrienoate)	Cholesteryl 1-meadoate	Cholesteryl 1-(5Z,8Z,11Z-eicosatrienoate)	InChI=1S/C47H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h14-15,17-18,20-21,28,37-38,40-44H,7-13,16,19,22-27,29-36H2,1-6H3/b15-14-,18-17-,21-20-/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1	CE(20:3n9/0:0)	Cholesteryl 1-(5Z,8Z,11Z-eicosatrienoate	Cholesterol 1-(5Z,8Z,11Z-eicosatrienoic acid)	XQWTZYBOKFFMKJ-HXQMAXTDSA-N	Cholesteryl 1-meadoic acid	20:3(5Z,8Z,11Z) Cholesterol ester	Cholesterol 1-(5Z,8Z,11Z-eicosatrienoic acid	Cholesterol 1-meadoate	Cholesteryl 1-(5Z,8Z,11Z-eicosatrienoic acid	CE(20:3w9/0:0)	O([C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O	Cholesterol Ester(20:3w9/0:0)	Cholesterol Ester(20:3)	Cholesteryl 1-(5Z,8Z,11Z-eicosatrienoic acid)	1-Meadoyl-cholesterol		chebi:17002		hmdb	HMDB10373;	;pmid	20671299;	;formula	C47H78O2
chebi:49014				(S)-1-piperideine-6-carboxylic acid		[H][C@]1(CCCC=N1)C(O)=O	(S)-2,3,4,5-tetrahydropyridine-2-carboxylic acid	delta1-Piperideine-6-L-carboxylate	CSDPVAKVEWETFG-YFKPBYRVSA-N	C6H9NO2	InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/t5-/m0/s1	Delta(1)-piperideine-6-L-carboxylic acid	(2S)-2,3,4,5-tetrahydropyridine-2-carboxylic acid	127.14120		chebi:49015		kegg	C00450;	;formula	C6H9NO2
chebi:120175				2-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[1-oxo-2-(2-pyridinyl)ethyl]amino]ethyl]-3-oxanyl]benzamide		InChI=1S/C22H26FN3O4/c23-18-7-2-1-6-17(18)22(29)26-19-9-8-16(30-20(19)14-27)10-12-25-21(28)13-15-5-3-4-11-24-15/h1-7,11,16,19-20,27H,8-10,12-14H2,(H,25,28)(H,26,29)/t16-,19+,20-/m0/s1	CUFNDCCMTGJSBI-DBVUQKKJSA-N	415.459	C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)CC2=CC=CC=N2)CO)NC(=O)C3=CC=CC=C3F	C22H26FN3O4				lincs	LSM-31618;	;formula	C22H26FN3O4
chebi:9497				Tetranactin		C44H72O12	Tetranactin	793.037	NKNPHSJWQZXWIX-DCVDGXQQSA-N	CC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](CC)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1	InChI=1S/C44H72O12/c1-9-29-21-33-13-17-38(49-33)26(6)42(46)54-31(11-3)23-35-15-19-40(51-35)28(8)44(48)56-32(12-4)24-36-16-20-39(52-36)27(7)43(47)55-30(10-2)22-34-14-18-37(50-34)25(5)41(45)53-29/h25-40H,9-24H2,1-8H3/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40-		chebi:25106		cas	33956-61-5;	;kegg	C06764;	;knapsack	C00018809;	;formula	C44H72O12
chebi:1744				4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole		FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)c(Cl)c2[nH]1	4,5,6,7-Tetrachloro-2-trifluoromethylbenzimidazole	C8HCl4F3N2	323.914	QLKDMIUEWFNEPV-UHFFFAOYSA-N	InChI=1S/C8HCl4F3N2/c9-1-2(10)4(12)6-5(3(1)11)16-7(17-6)8(13,14)15/h(H,16,17)				cas	2338-29-6;	;kegg	C11322;	;formula	C8HCl4F3N2
chebi:75223				1-alkyl-2-arachidonoyl-sn-glycero-3-phosphocholine		1-alkyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphocholine	1-alkyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphocholine	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	1-alkyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-phosphatidylcholine	C28H49NO7PR	1-alkyl-2-arachidonoyl-sn-phosphatidylcholine		chebi:36702		formula	C28H49NO7PR
chebi:79211				1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine		796.06520	1-(1Z-octadecenyl)-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoserine	O-(hydroxy{(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propoxy}phosphoryl)-L-serine	C44H78NO9P	PS(P-18:0/20:4)	CCCCCCCCCCCCCCCC\\C=C/OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	InChI=1S/C44H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,35,37,41-42H,3-10,12,14-16,18,20-21,23,25-27,29,31-34,36,38-40,45H2,1-2H3,(H,47,48)(H,49,50)/b13-11-,19-17-,24-22-,30-28-,37-35-/t41-,42+/m1/s1	SLORVBLJZVLUCO-IRWABPSZSA-N	1-(1Z-octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine	PS(P-18:0/20:4(5Z,8Z,11Z,14Z))		chebi:65240		formula	C44H78NO9P;	;lipid_maps_instance	LMGP03030090
chebi:123352				3-(4-fluorophenyl)sulfonyl-1-(2-furanylmethyl)-2-imino-10-methyl-5-dipyrido[3,4-c:1',2'-f]pyrimidinone		464.471	CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CC=CO4)S(=O)(=O)C5=CC=C(C=C5)F	LSNBRXNBIYYOLX-UHFFFAOYSA-N	C23H17FN4O4S	InChI=1S/C23H17FN4O4S/c1-14-4-2-10-27-21(14)26-22-18(23(27)29)12-19(20(25)28(22)13-16-5-3-11-32-16)33(30,31)17-8-6-15(24)7-9-17/h2-12,25H,13H2,1H3				lincs	LSM-34795;	;formula	C23H17FN4O4S
chebi:87489				3-ethoxy-1-propanol		XHMWPVBQGARKQM-UHFFFAOYSA-N	104.14760	InChI=1S/C5H12O2/c1-2-7-5-3-4-6/h6H,2-5H2,1H3	C5H12O2	3-ethoxypropan-1-ol	CCOCCCO		chebi:26279	chebi:46789		cas	111-35-3;	;reaxys	1732292;	;formula	C5H12O2;	;pmid	26213084
chebi:38911				tripotassium borate		BK3O3	WUUHFRRPHJEEKV-UHFFFAOYSA-N	tripotassium borate	K3BO3	176.10410	InChI=1S/BO3.3K/c2-1(3)4;;;/q-3;3*+1	potassium borate	[K+].[K+].[K+].[O-]B([O-])[O-]	boric acid, potassium salt				cas	12712-38-8;	;gmelin	118954;	;formula	BK3O3
chebi:378068		chebi:707880		L-tryptophan polyoxin C		DEENHJZQBUGHHA-YJFMJMPZSA-N	tryptophan polyoxin C	1-[5'-(L-tryptophanylamino)-5'-deoxy-beta-D-allofuranosyluronic acid]uracil	[H][C@@]1(O[C@]([H])([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O	InChI=1S/C21H23N5O8/c22-11(7-9-8-23-12-4-2-1-3-10(9)12)18(30)25-14(20(31)32)17-15(28)16(29)19(34-17)26-6-5-13(27)24-21(26)33/h1-6,8,11,14-17,19,23,28-29H,7,22H2,(H,25,30)(H,31,32)(H,24,27,33)/t11-,14-,15-,16+,17+,19+/m0/s1	1-{5'-[(L-tryptophanyl)amino]-5'-deoxy-beta-D-allofuranuronosyl}pryimidine-2,4-(1H,3H)-dione	473.43600	C21H23N5O8		chebi:46761		cas	86632-67-9;	;pmid	6352943;	;formula	C21H23N5O8
chebi:15779		chebi:12475	chebi:21633	chebi:7225		N-acyl-D-aspartic acid		OC(=O)C[C@@H](NC([*])=O)C(O)=O	160.10480	N-Acyl-D-aspartate	N-acyl-D-aspartic acids	C5H6NO5R		chebi:21654	chebi:15778		kegg	C06380;	;formula	C5H6NO5R
chebi:29278				dinitride(4-)		N2	dinitride(4-)	N2(4-)	28.01348	[N--][N--]	InChI=1S/N2/c1-2/q-4	UXMOGIXOTMNDOH-UHFFFAOYSA-N	diazanetetraide		chebi:33266		formula	N2
chebi:32645				dextrorphan O-glucosiduronic acid		433.49478	C23H31NO7	17-methyl-9alpha,13alpha,14alpha-morphinan-3-yl D-glucopyranosiduronic acid	[H][C@]12CCCC[C@]11CCN(C)[C@H]2Cc2ccc(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc12	dextrorphan O-glucuronide	InChI=1S/C23H31NO7/c1-24-9-8-23-7-3-2-4-14(23)16(24)10-12-5-6-13(11-15(12)23)30-22-19(27)17(25)18(26)20(31-22)21(28)29/h5-6,11,14,16-20,22,25-27H,2-4,7-10H2,1H3,(H,28,29)/t14-,16+,17+,18+,19-,20+,22?,23+/m1/s1	YQAUTKINOXBFCA-DCWOAAMISA-N		chebi:24302		formula	C23H31NO7
chebi:32151				Solifenacin succinate		C23H26N2O2.C4H6O4	Solifenacin succinate				cas	242478-38-2;	;kegg	D01269;	;formula	C23H26N2O2.C4H6O4
chebi:70632				2',3-dihydroxy-5-methoxybiphenyl		InChI=1S/C13H12O3/c1-16-11-7-9(6-10(14)8-11)12-4-2-3-5-13(12)15/h2-8,14-15H,1H3	COc1cc(O)cc(c1)-c1ccccc1O	216.23260	XBBDTINCHJPZGW-UHFFFAOYSA-N	C13H12O3	3-(2-hydroxyphenyl)-5-methoxyphenol				formula	C13H12O3
chebi:38214				monuron		3-(4-chlorophenyl)-1,1-dimethylurea	3-(p-Chlorophenyl)-1,1-dimethylurea	198.64900	C9H11ClN2O	1,1-Dimethyl-3-(p-chlorophenyl)urea	N'-(4-chlorophenyl)-N,N-dimethylurea	BMLIZLVNXIYGCK-UHFFFAOYSA-N	N,N-Dimethyl-N'-(4-chlorophenyl)urea	N-(4-chlorophenyl)-N',N'-dimethylurea	InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)	CMU	CN(C)C(=O)Nc1ccc(Cl)cc1				beilstein	2097922;	;kegg	C19087;	;formula	C9H11ClN2O;	;pesticides	monuron;	;cas	150-68-5;	;reaxys	2097922
chebi:129763				LSM-41314		InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20+,21-,22+/m0/s1	KKWAEGUSNQIREC-OAVQTBGQSA-N	C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC	C25H35N3O6	473.563		chebi:24995		lincs	LSM-41314;	;formula	C25H35N3O6
chebi:98292				3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide		427.492	C19H26FN3O5S	CN1CCN(CC1)C(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	BAJOMULNWMTCGT-JQHSSLGASA-N	InChI=1S/C19H26FN3O5S/c1-22-7-9-23(10-8-22)19(25)12-15-5-6-17(18(13-24)28-15)21-29(26,27)16-4-2-3-14(20)11-16/h2-6,11,15,17-18,21,24H,7-10,12-13H2,1H3/t15-,17+,18-/m0/s1		chebi:35358		lincs	LSM-9671;	;formula	C19H26FN3O5S
chebi:29537				avermectin B1b		[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(O2)O[C@]([H])(C(C)C)[C@@H](C)C=C1)[C@]34O	InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1	(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-6'-isopropyl-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside	abamectin component B1b	C47H70O14	(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-6'-(propan-2-yl)-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside	Avermectin B1b	859.05030	ZFUKERYTFURFGA-PVVXTEPVSA-N		chebi:50344		beilstein	8399072;	;kegg	C11967;	;formula	C47H70O14;	;lipid_maps_instance	LMPK04000020;	;cas	65195-56-4;	;metacyc	CPD-12964
chebi:112727				2-(4-hydroxyphenyl)-5-methyl-1H-pyrazol-3-one		InChI=1S/C10H10N2O2/c1-7-6-10(14)12(11-7)8-2-4-9(13)5-3-8/h2-6,11,13H,1H3	ABTQGCZCTNOIJR-UHFFFAOYSA-N	CC1=CC(=O)N(N1)C2=CC=C(C=C2)O	C10H10N2O2	190.199				lincs	LSM-24137;	;formula	C10H10N2O2
chebi:75664				(+)-gallocatechin-(4alpha->8)-(+)-catechin		ZYDDITZPGFXQSD-SMSOEIQDSA-N	594.51960	InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25-,27-,28+,29+/m0/s1	(2R,2'R,3S,3'S,4S)-2'-(3,4-dihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol	O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	C30H26O13				reaxys	4345647;	;formula	C30H26O13
chebi:92835				7-amino-N-cyclohexyl-1-methyl-2-thiazolo[3,2-a]benzimidazolecarboxamide		VWOMTTIMBHBPBI-UHFFFAOYSA-N	CC1=C(SC2=NC3=C(N12)C=C(C=C3)N)C(=O)NC4CCCCC4	C17H20N4OS	InChI=1S/C17H20N4OS/c1-10-15(16(22)19-12-5-3-2-4-6-12)23-17-20-13-8-7-11(18)9-14(13)21(10)17/h7-9,12H,2-6,18H2,1H3,(H,19,22)	328.434				lincs	LSM-3059;	;formula	C17H20N4OS
chebi:107395				7-ethoxy-3-[5-(2-furanyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1H-quinolin-2-one		InChI=1S/C19H19N3O5S/c1-3-26-13-7-6-12-9-14(19(23)20-15(12)10-13)17-11-16(18-5-4-8-27-18)21-22(17)28(2,24)25/h4-10,17H,3,11H2,1-2H3,(H,20,23)	C19H19N3O5S	401.438	CCOC1=CC2=C(C=C1)C=C(C(=O)N2)C3CC(=NN3S(=O)(=O)C)C4=CC=CO4	ROUOWVCZUDHCAQ-UHFFFAOYSA-N				lincs	LSM-18749;	;formula	C19H19N3O5S
chebi:132012				S-hexanoyl-4'-phosphopantetheine(2-)		N-[2-(hexanoylsulfanyl)ethyl]-N(3)-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-beta-alaninamide	hexanoyl-4'-phosphopantetheine(2-)	C17H31N2O8PS	S-caproyl-4'-phosphopantetheine(2-)	C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCC	hexanoyl-4'-phosphopantetheine	KGMBPSVUBJAAEN-HNNXBMFYSA-L	caproyl-4'-phosphopantetheine(2-)	InChI=1S/C17H33N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h15,22H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/p-2/t15-/m0/s1	454.477		chebi:132023		pmid	18799520;	;formula	C17H31N2O8PS
chebi:122356				N-cyclohexyl-2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]acetamide		NIFMHKNMYGHVIX-SQNIBIBYSA-N	397.510	InChI=1S/C20H35N3O5/c24-14-18-17(22-20(26)13-23-8-10-27-11-9-23)7-6-16(28-18)12-19(25)21-15-4-2-1-3-5-15/h15-18,24H,1-14H2,(H,21,25)(H,22,26)/t16-,17+,18+/m1/s1	C1CCC(CC1)NC(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3	C20H35N3O5		chebi:22475		lincs	LSM-33799;	;formula	C20H35N3O5
chebi:58903				Delta(11)-fatty acyl-CoA(4-)		Delta(11)-acyl-CoA tetraanion	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCC=C[*]	C33H51N7O17P3SR	Delta(11)-acyl-coenzyme A(4-)	Delta(11)-acyl-CoA(4-)		chebi:77632		formula	C33H51N7O17P3SR
chebi:121399				1-cyclohexyl-2-(1H-imidazol-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole		334.459	FGRGUJPSVCNTFV-UHFFFAOYSA-N	C21H26N4	InChI=1S/C21H26N4/c1-2-6-15(7-3-1)21-20-17(16-8-4-5-9-18(16)24-20)10-13-25(21)14-19-22-11-12-23-19/h4-5,8-9,11-12,15,21,24H,1-3,6-7,10,13-14H2,(H,22,23)	C1CCC(CC1)C2C3=C(CCN2CC4=NC=CN4)C5=CC=CC=C5N3				lincs	LSM-32842;	;formula	C21H26N4
chebi:113135				2-oxo-4,6-dithiophen-2-yl-1H-pyridine-3-carbonitrile		C1=CSC(=C1)C2=CC(=C(C(=O)N2)C#N)C3=CC=CS3	InChI=1S/C14H8N2OS2/c15-8-10-9(12-3-1-5-18-12)7-11(16-14(10)17)13-4-2-6-19-13/h1-7H,(H,16,17)	C14H8N2OS2	PZUIIRHHOWQYKG-UHFFFAOYSA-N	284.359		chebi:18379		lincs	LSM-24546;	;formula	C14H8N2OS2
chebi:100707				N-[(2R,3S,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-3-methoxybenzenesulfonamide		COC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCN	344.428	FUQFZQORNFVFMN-CQDKDKBSSA-N	C15H24N2O5S	InChI=1S/C15H24N2O5S/c1-21-12-3-2-4-13(9-12)23(19,20)17-14-6-5-11(7-8-16)22-15(14)10-18/h2-4,9,11,14-15,17-18H,5-8,10,16H2,1H3/t11-,14-,15-/m0/s1				lincs	LSM-12081;	;formula	C15H24N2O5S
chebi:105288				(1-tert-butyl-5-phenyl-3-pyrrolyl)-phenylmethanone		CC(C)(C)N1C=C(C=C1C2=CC=CC=C2)C(=O)C3=CC=CC=C3	C21H21NO	303.398	VGRZGTBQRGHSTL-UHFFFAOYSA-N	InChI=1S/C21H21NO/c1-21(2,3)22-15-18(20(23)17-12-8-5-9-13-17)14-19(22)16-10-6-4-7-11-16/h4-15H,1-3H3		chebi:76224		lincs	LSM-16651;	;formula	C21H21NO
chebi:94311				LSM-4947		HMABYWSNWIZPAG-UHFFFAOYSA-N	CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=CC(=CC(=C34)N2)F	C19H18FN3O	323.365	InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)				lincs	LSM-4947;	;formula	C19H18FN3O
chebi:9184				Solacapine		SSDNUGHQUZHHEE-YGUMODFPSA-N	C[C@@H]([C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H]1NC[C@H](C)C[C@@H]1O	Solacapine	C27H48N2O2	InChI=1S/C27H48N2O2/c1-15-11-23(31)25(29-14-15)16(2)24-22(30)13-21-19-6-5-17-12-18(28)7-9-26(17,3)20(19)8-10-27(21,24)4/h15-25,29-31H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24+,25-,26+,27+/m1/s1	432.683				cas	63785-22-8;	;kegg	C10818;	;knapsack	C00002259;	;formula	C27H48N2O2
chebi:80800				Byakangelicol		COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2oc(=O)ccc12	InChI=1S/C17H16O6/c1-17(2)11(23-17)8-21-16-14-10(6-7-20-14)13(19-3)9-4-5-12(18)22-15(9)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1	C17H16O6	316.30530	ORBITTMJKIGFNH-LLVKDONJSA-N				cas	26091-79-2;	;kegg	C16925;	;formula	C17H16O6
chebi:126973				[(3aR,4R,9bR)-1-[(2-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		InChI=1S/C25H25FN2O/c26-22-9-5-4-8-19(22)15-28-13-12-20-24(16-29)27-23-11-10-18(14-21(23)25(20)28)17-6-2-1-3-7-17/h1-11,14,20,24-25,27,29H,12-13,15-16H2/t20-,24+,25-/m1/s1	C25H25FN2O	388.478	C1CN([C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC=CC=C4)CO)CC5=CC=CC=C5F	FMBSMFPRTJDIMD-DCEDVJGZSA-N				lincs	LSM-38536;	;formula	C25H25FN2O
chebi:114843				7-[[1-(2-oxolanylmethyl)-5-tetrazolyl]-(1-pyrrolidinyl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one		FZMLUBURPQWWJO-UHFFFAOYSA-N	424.454	C1CCN(C1)C(C2=CC3=CC4=C(C=C3NC2=O)OCO4)C5=NN=NN5CC6CCCO6	InChI=1S/C21H24N6O4/c28-21-15(8-13-9-17-18(31-12-30-17)10-16(13)22-21)19(26-5-1-2-6-26)20-23-24-25-27(20)11-14-4-3-7-29-14/h8-10,14,19H,1-7,11-12H2,(H,22,28)	C21H24N6O4				lincs	LSM-26305;	;formula	C21H24N6O4
chebi:29144				4-carboxy-1-hydroxybutylthiamine diphosphate		4-carboxy-1-hydroxybutyl-thiamine diphosphate	C17H27N4O9P2S	525.43136	RMJMACNCPLOAAZ-UHFFFAOYSA-O	InChI=1S/C17H26N4O9P2S/c1-10-14(6-7-31(25,26)30-32(27,28)29)33-17(13(22)4-3-5-15(23)24)21(10)9-12-8-19-11(2)20-16(12)18/h8,13,22H,3-7,9H2,1-2H3,(H5-,18,19,20,23,24,25,26,27,28,29)/p+1	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-carboxy-1-hydroxybutyl)-5-(2-diphosphoethyl)-4-methyl-1,3-thiazolium	Cc1ncc(C[n+]2c(C)c(CCP(O)(=O)OP(O)(O)=O)sc2C(O)CCCC(O)=O)c(N)n1	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(4-carboxy-1-hydroxybutyl)-5-{2-[hydroxy(phosphonooxy)phosphoryl]ethyl}-4-methyl-1,3-thiazol-3-ium	4-carboxy-1-hydroxybutyl-thiamine pyrophosphate				formula	C17H27N4O9P2S
chebi:76821				beta-D-Manp-(1->4)-D-GlcpNAc		C14H25NO11	beta-D-Man-(1->4)-D-GlcNAc	2-acetamido-2-deoxy-4-O-beta-D-mannopyranosyl-D-glucopyranose	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O	4-O-beta-D-mannopyranosyl-N-acetyl-D-glucosamine	KFEUJDWYNGMDBV-KTNASFDVSA-N	(GlcNAc)1 (Man)1	beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	beta-D-mannosyl-(1->4)-N-acetyl-D-glucosamine	383.34840	Manbeta1-4GlcNAc	InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10+,11+,12-,13?,14+/m1/s1				kegg	G00971;	;reaxys	5308513;	;formula	C14H25NO11;	;pmid	23943617
chebi:118212				N-[3-(dimethylamino)propyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]acetamide		VFOAUUBLSWMNNG-KFWWJZLASA-N	CC(C)NC(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CC(=O)NCCCN(C)C	InChI=1S/C17H34N4O4/c1-12(2)19-17(24)20-14-7-6-13(25-15(14)11-22)10-16(23)18-8-5-9-21(3)4/h12-15,22H,5-11H2,1-4H3,(H,18,23)(H2,19,20,24)/t13-,14-,15+/m1/s1	358.477	C17H34N4O4				lincs	LSM-29661;	;formula	C17H34N4O4
chebi:36124				(+)-quinic acid		InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m0/s1	1D-1(OH),3,4/5-tetrahydroxycyclohexanecarboxylic acid	AAWZDTNXLSGCEK-DRMQKGJZSA-N	C7H12O6	(1R,3S,4R,5S)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid	O[C@H]1C[C@@](O)(C[C@H](O)[C@H]1O)C(O)=O	192.16658		chebi:26493		beilstein	2212410;	;reaxys	2212410;	;formula	C7H12O6
chebi:60300				alpha-D-GalpNAc-(1->3)-D-GalpNAc		GalNAcalpha1->3GalNAc	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-2-deoxy-D-galactopyranose	C16H28N2O11	FJGXDMQHNYEUHI-GGIAXZSGSA-N	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose	424.40030	alpha-D-GalNAc-(1->3)-D-GalNAc	(GalNAc)2	InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12+,13-,14-,15?,16-/m1/s1	alpha-D-N-acetylgalactosaminyl-(1->3)-D-N-acetylgalactosamine				beilstein	1443238;	;kegg	G01033;	;pmid	19913595	15864747	17991151;	;formula	C16H28N2O11;	;reaxys	1443238
chebi:17550		chebi:22114	chebi:9822	chebi:13472		UDP-N-acetyl-D-galactosamine 4-sulfate		C17H27N3O20P2S	CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	ITVFJXYJMFKBES-RXKPRGQLSA-N	687.41802	uridine 5'-[3-(2-acetamido-2-deoxy-4-O-sulfo-D-galactopyranosyl) dihydrogen diphosphate]	InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1		chebi:37861		formula	C17H27N3O20P2S
chebi:88195				Pontamine sky blue 5B (acid form)		C.I. Direct Blue 15 (acid form)	3,3'-[(3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diyl)bis(diazene-2,1-diyl)]bis(5-amino-4-hydroxynaphthalene-2,7-disulfonic acid)	C.I. Direct Blue 15 free acid	C12=C(C=C(C(=C1O)/N=N/C3=CC=C(C=C3OC)C4=CC(=C(C=C4)/N=N/C5=C(C=C6C(=C5O)C(=CC(=C6)S(O)(=O)=O)N)S(O)(=O)=O)OC)S(O)(=O)=O)C=C(C=C2N)S(O)(=O)=O	C34H28N6O16S4	Pontamine sky blue 5B free acid	904.882	KIZIRROTJQVUGJ-HVMBLDELSA-N	InChI=1S/C34H28N6O16S4/c1-55-25-9-15(3-5-23(25)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41)16-4-6-24(26(10-16)56-2)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+		chebi:35618	chebi:38210		reaxys	740802;	;formula	C34H28N6O16S4
chebi:48837				cycloalkenylalkanol		cycloalkenylalkanol	cycloalkenylalkanols		chebi:30879		
chebi:42955				methyl 4-aminobutanoate		methyl 4-aminobutyrate	InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3	C5H11NO2	4-Aminobutyric acid methyl ester	Methyl gamma-aminobutyrate	COC(=O)CCCN	methyl 4-aminobutanoate	KVQGGLZHHFGHPU-UHFFFAOYSA-N	117.14630		chebi:46668	chebi:25248		cas	3251-07-8;	;agr	IND20605263;	;pdbechem	GVE;	;reaxys	635882;	;formula	C5H11NO2
chebi:107694				3-methylbenzoic acid [4-[[[(2-hydroxyphenyl)-oxomethyl]hydrazinylidene]methyl]phenyl] ester		C22H18N2O4	374.390	CC1=CC=CC(=C1)C(=O)OC2=CC=C(C=C2)C=NNC(=O)C3=CC=CC=C3O	InChI=1S/C22H18N2O4/c1-15-5-4-6-17(13-15)22(27)28-18-11-9-16(10-12-18)14-23-24-21(26)19-7-2-3-8-20(19)25/h2-14,25H,1H3,(H,24,26)	NALOZXITYHHTEU-UHFFFAOYSA-N				lincs	LSM-19073;	;formula	C22H18N2O4
chebi:47668				1,3-selenazole-4-carboxamide adenine beta-methylenedinucleotide		BQVYVGJIUMNETO-HVIRUEHBSA-N	InChI=1S/C20H27N7O13P2Se/c21-16-10-18(24-4-23-16)27(5-25-10)20-14(31)12(29)9(40-20)2-38-42(35,36)6-41(33,34)37-1-8-11(28)13(30)15(39-8)19-26-7(3-43-19)17(22)32/h3-5,8-9,11-15,20,28-31H,1-2,6H2,(H2,22,32)(H,33,34)(H,35,36)(H2,21,23,24)/t8-,9-,11-,12-,13-,14-,15-,20-/m1/s1	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])O[P@@](=O)(O[H])C([H])([H])[P@@](=O)(O[H])OC([H])([H])[C@@]2([H])O[C@@]([H])(n3c([H])nc4c(nc([H])nc34)N([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@@]1([H])O[H])c1nc(c([H])[se]1)C(=O)N([H])[H]	C20H27N7O13P2Se	BETA-METHYLENE-SELENAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE	714.37528	[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl methanediylbis[hydrogen (R,S)-phosphonate] (non-preferred name)		chebi:29347		pdbechem	SAD;	;formula	C20H27N7O13P2Se
chebi:102483				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-1-(2-thiazolylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester		COC1=CC=CC(=C1)C2=CC=C3[C@H]4[C@@H](CN3C2=O)[C@@H]([C@H](N4CC5=NC=CS5)C(=O)OC)CO	InChI=1S/C24H25N3O5S/c1-31-15-5-3-4-14(10-15)16-6-7-19-21-17(11-26(19)23(16)29)18(13-28)22(24(30)32-2)27(21)12-20-25-8-9-33-20/h3-10,17-18,21-22,28H,11-13H2,1-2H3/t17-,18-,21+,22-/m0/s1	467.539	VROAXWWRWFQWDA-HXHBTQRASA-N	C24H25N3O5S		chebi:46874		lincs	LSM-13833;	;formula	C24H25N3O5S
chebi:34542				Argiotoxin 659		Argiotoxin 659	InChI=1S/C31H53N11O5/c32-22(8-5-16-40-31(34)35)29(46)38-17-7-14-37-13-6-12-36-11-2-1-3-15-39-30(47)24(19-26(33)44)42-27(45)18-21-20-41-23-9-4-10-25(43)28(21)23/h4,9-10,20,22,24,36-37,41,43H,1-3,5-8,11-19,32H2,(H2,33,44)(H,38,46)(H,39,47)(H,42,45)(H4,34,35,40)/t22-,24-/m0/s1	ONYMEUPDKAAGRV-UPVQGACJSA-N	659.824	N[C@@H](CCCNC(N)=N)C(=O)NCCCNCCCNCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12	Argiopinin III	C31H53N11O5		chebi:51569		cas	111944-83-3;	;kegg	C13929;	;formula	C31H53N11O5
chebi:113541				2-phenyl-1H-indole		193.244	InChI=1S/C14H11N/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h1-10,15H	C14H11N	KLLLJCACIRKBDT-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=CC3=CC=CC=C3N2				lincs	LSM-24958;	;formula	C14H11N
chebi:106646				1-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		XAICKZHKLVEFIU-IMWIBFENSA-N	InChI=1S/C27H36N4O5/c1-6-25(32)31-15-18(2)24(35-5)16-30(4)26(33)22-13-12-21(14-23(22)36-17-19(31)3)29-27(34)28-20-10-8-7-9-11-20/h7-14,18-19,24H,6,15-17H2,1-5H3,(H2,28,29,34)/t18-,19+,24+/m1/s1	496.600	CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)OC[C@@H]1C)C)OC)C	C27H36N4O5		chebi:24995		lincs	LSM-18004;	;formula	C27H36N4O5
chebi:34703				diflubenzuron		1-(p-chlorophenyl)-3-(2,6-difluorobenzoyl)urea	Diflubenzuron	N-(4-Chlorophenylcarbamoyl)-2,6-difluorobenzamide	C14H9ClF2N2O2	Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(Cl)cc1	N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide	N-{[(4-chlorophenyl)amino]carbonyl}-2,6-difluorobenzamide	InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)	310.68305	difluron	1-(4-chlorophenyl)-3-(2,6-difluorobenzoyl)urea	QQQYTWIFVNKMRW-UHFFFAOYSA-N				wikipedia	Diflubenzuron;	;cas	35367-38-5;	;kegg	C14427	D07829;	;hmdb	HMDB31778;	;formula	C14H9ClF2N2O2;	;beilstein	2162461;	;pmid	20954045	8510122	19835689	22782793
chebi:78283				8-demethyl-8-(alpha-L-rhamnosyl)tetracenomycin C		methyl (6aR,7S,10aR)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate	C28H28O15	QIJXKOOPLDVFLW-DWENXZEQSA-N	604.514	C=1C([C@]2(C(C=3C(=C4C(=C(C(=CC4=CC3C([C@]2([C@@H](C1OC)O)O)=O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C(=O)OC)C)O)=O)O)=O	InChI=1S/C28H28O15/c1-8-15-10(6-12(16(8)25(37)41-4)43-26-21(33)20(32)18(30)9(2)42-26)5-11-17(19(15)31)24(36)27(38)14(29)7-13(40-3)23(35)28(27,39)22(11)34/h5-7,9,18,20-21,23,26,30-33,35,38-39H,1-4H3/t9-,18-,20+,21+,23+,26-,27+,28+/m0/s1	8-demethyl-8-alpha-L-rhamnosyl-tetracenomycin C		chebi:3992	chebi:25248	chebi:27848	chebi:51689	chebi:47985		pmid	11376004;	;formula	C28H28O15;	;metacyc	CPD-16641
chebi:133291				saturated dicarboxylic acid dianion(2-)		88.019	[O-]C(*C([O-])=O)=O	saturated dicarboxylate(2-)	a saturated dicarboxylic acid	C2O4R		chebi:28965		formula	C2O4R
chebi:82377				4-Vinylcyclohexene		InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2	C8H12	C=CC1CCC=CC1	BBDKZWKEPDTENS-UHFFFAOYSA-N	4-Vinyl-1-cyclohexene	108.18090				cas	100-40-3;	;kegg	C19310;	;formula	C8H12
chebi:111052				N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		561.735	InChI=1S/C29H43N3O6S/c1-21-18-32(22(2)20-33)29(34)26-17-24(30-39(35,36)25-12-7-6-8-13-25)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-31(4)5/h6-8,12-15,17,21-23,28,30,33H,9-11,16,18-20H2,1-5H3/t21-,22+,23-,28+/m0/s1	C29H43N3O6S	DKJIIKWCTXJSNY-WYNJNVBPSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-22495;	;formula	C29H43N3O6S
chebi:74461				lysophosphatidylinositol 14:0(1-)		543.2570155999999	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](CO[*])O[*])[C@H](O)[C@@H]1O	lysophosphatidylinositol(14:0)	LPI 14:0	LPI(14:0)	Lyso-PI(14:0)	C23H44O12P		chebi:68498		formula	C23H44O12P
chebi:46709				octene		C8H16	Okten	octene		chebi:32878		formula	C8H16
chebi:33813				((18)O)water		(18)OH2	H2O	XLYOFNOQVPJJNP-NJFSPNSNSA-N	water-(18)O	H2(18)O	InChI=1S/H2O/h1H2/i1+2	[H][18O][H]	((18)O)water	20.01504	heavy-oxygen water		chebi:15377		cas	14314-42-2;	;gmelin	130;	;pmid	24711961;	;formula	H2O
chebi:75401				quinpirole		InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12/h9-10,13H,2-8H2,1H3,(H,14,15)/t10-,13-/m1/s1	C13H21N3	quinpirol	quinpirole	FTSUPYGMFAPCFZ-ZWNOBZJWSA-N	219.32590	(4aR,8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrido[2,3-f]indazole	quinpirolum	(4aR-trans)-4,4a,5,6,7,8,8a,9-Octahydro-5-propyl-1H-pyrazolo(3,4-g)quinoline	CCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@@H]12	(4aR,8aR)-5-propyl-4,4a,5,6,7,8,8a,9-octahydro-1H-pyrazolo[3,4-g]quinoline				wikipedia	Quinpirole;	;lincs	LSM-2582;	;formula	C13H21N3;	;cas	80373-22-4;	;patent	KR20090096682	WO2007076601;	;pmid	23420100	23896526	22647577	23708948	23249525;	;reaxys	4352538
chebi:38881				pyridaphenthion		Phosphorothioic acid, O-(1,6-dihydro-6-oxo-1-phenyl-3-pyridazinyl) O,O-diethyl ester	340.33500	CXJSOEPQXUCJSA-UHFFFAOYSA-N	Pyridaphenthion	O,O-diethyl O-(6-oxo-1-phenyl-1,6-dihydropyridazin-3-yl) phosphorothioate	CCOP(=S)(OCC)Oc1ccc(=O)n(n1)-c1ccccc1	O,O-diethyl O-(6-oxo-1-phenyl-1,6-dihydropyridazin-3-yl) thiophosphate	C14H17N2O4PS	InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3				cas	119-12-0;	;beilstein	302741;	;kegg	C18762;	;formula	C14H17N2O4PS
chebi:133582				vanillyl alcohol monosulfate(1-)		vanillic alcohol monosulfate(1-)	vanillic alcohol sulfates	vanillic alcohol sulfate		chebi:58958		
chebi:60107				N(5)-[(hydroxyamino)(imino)methyl]-L-ornithinium(1+)		N(5)-[(hydroxyamino)(imino)methyl]-L-ornithinium cation	(2S)-2-ammonio-5-{[(hydroxyamino)(iminio)methyl]amino}pentanoate	[NH3+][C@@H](CCCNC(=[NH2+])NO)C([O-])=O	191.20830	(2S)-2-azaniumyl-5-{[(hydroxyamino)(iminio)methyl]amino}pentanoate	L-hydroxyarginine	InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/p+1/t4-/m0/s1	N(omega)-hydroxy-L-arginine	FQWRAVYMZULPNK-BYPYZUCNSA-O	C6H15N4O3				metacyc	CPD-13518;	;formula	C6H15N4O3
chebi:50484				hepta-2,4,6-trienoic acid		InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)	hepta-2,4,6-trienoic acid	FUCUVXOXNOUYJN-UHFFFAOYSA-N	C7H8O2	[H]C(C=C)=C([H])C([H])=C([H])C(O)=O	124.13722		chebi:79020	chebi:50482		formula	C7H8O2
chebi:76322				22-hydroxydocosanoic acid		356.58300	IBPVZXPSTLXWCG-UHFFFAOYSA-N	omega-hydroxybehenic acid	omega-hydroxydocosanoic acid	OCCCCCCCCCCCCCCCCCCCCCC(O)=O	22-hydroxybehenic acid	C22H44O3	InChI=1S/C22H44O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h23H,1-21H2,(H,24,25)	phellonic acid	22-hydroxydocosanoic acid		chebi:15904	chebi:10615		kegg	C19623;	;formula	C22H44O3;	;lipid_maps_instance	LMFA01050079;	;metacyc	CPD-7838;	;patent	WO2007121482;	;reaxys	1796845;	;pmid	17055542
chebi:15615		chebi:219	chebi:10893		(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid		CCCCCCCCCC[C@H](C(O)=O)[C@@](O)(CCC(O)=O)C(O)=O	346.41590	QFOFNCNFUGQWTO-DYVFJYSZSA-N	(3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate	C17H30O7	(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid	InChI=1S/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t13-,17+/m1/s1		chebi:27093		kegg	C04529;	;formula	C17H30O7
chebi:114131				(2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C32H37N3O4/c1-22-18-35(23(2)21-36)32(38)29-16-26(11-10-24(3)37)17-33-31(29)39-30(22)20-34(4)19-25-12-14-28(15-13-25)27-8-6-5-7-9-27/h5-9,12-17,22-24,30,36-37H,18-21H2,1-4H3/t22-,23+,24-,30+/m1/s1	527.655	KSFWKEJSKQZBOG-IFVFNEAISA-N	C32H37N3O4				lincs	LSM-25562;	;formula	C32H37N3O4
chebi:129383				1-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C)[C@@H](C)CO	C22H36N4O4	InChI=1S/C22H36N4O4/c1-14(2)23-22(29)24-18-7-8-19-17(9-18)10-21(28)26(16(4)13-27)11-15(3)20(30-19)12-25(5)6/h7-9,14-16,20,27H,10-13H2,1-6H3,(H2,23,24,29)/t15-,16-,20+/m0/s1	420.546	VNWGQZGENSFMNJ-TWOQFEAHSA-N		chebi:35618		lincs	LSM-40934;	;formula	C22H36N4O4
chebi:85107				ethyl isocyanate		71.07790	InChI=1S/C3H5NO/c1-2-4-3-5/h2H2,1H3	CCN=C=O	C3H5NO	WUDNUHPRLBTKOJ-UHFFFAOYSA-N	isocyanatoethane	EIC	Isocyanic acid, ethyl ester				cas	109-90-0;	;reaxys	773743;	;formula	C3H5NO;	;pmid	25532938
chebi:130296				[(3aR,4S,9bR)-1-(3-fluorophenyl)sulfonyl-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		468.542	VCVPLNABYDCRRJ-QFZRFWILSA-N	COC1=CC=CC=C1C2=CC3=C(C=C2)N[C@@H]([C@@H]4[C@H]3N(CC4)S(=O)(=O)C5=CC=CC(=C5)F)CO	C25H25FN2O4S	InChI=1S/C25H25FN2O4S/c1-32-24-8-3-2-7-19(24)16-9-10-22-21(13-16)25-20(23(15-29)27-22)11-12-28(25)33(30,31)18-6-4-5-17(26)14-18/h2-10,13-14,20,23,25,27,29H,11-12,15H2,1H3/t20-,23-,25-/m1/s1				lincs	LSM-41845;	;formula	C25H25FN2O4S
chebi:66045				(20R)-28-hydroxylupen-30-al-3-one		InChI=1S/C30H48O3/c1-19(17-31)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-27(4)12-11-24(33)26(2,3)22(27)10-13-29(23,28)6/h17,19-23,25,32H,7-16,18H2,1-6H3/t19-,20-,21+,22-,23+,25+,27-,28+,29+,30+/m0/s1	(20R)-28-hydroxy-3-oxolupan-29-al	456.70030	[H][C@]1(CC[C@]2(CO)CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCC(=O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]12[H])[C@@H](C)C=O	C30H48O3	CBDKCJANRGOIIK-URCKAGISSA-N		chebi:17478	chebi:15734		pmid	17873838;	;formula	C30H48O3;	;reaxys	11155056
chebi:107282				2-[2-[[4-(4-chlorophenyl)-2-thiazolyl]methylidene]-4-oxo-3-thiazolidinyl]-N-(2-chloro-3-pyridinyl)acetamide		InChI=1S/C20H14Cl2N4O2S2/c21-13-5-3-12(4-6-13)15-10-29-17(25-15)8-19-26(18(28)11-30-19)9-16(27)24-14-2-1-7-23-20(14)22/h1-8,10H,9,11H2,(H,24,27)	477.390	C20H14Cl2N4O2S2	AGXUUOJHZDZBFN-UHFFFAOYSA-N	C1C(=O)N(C(=CC2=NC(=CS2)C3=CC=C(C=C3)Cl)S1)CC(=O)NC4=C(N=CC=C4)Cl				lincs	LSM-18636;	;formula	C20H14Cl2N4O2S2
chebi:30468				tellurium tetrafluoride		TeF4	tetrafluoridotellurium	F[Te](F)(F)F	CRMPMTUAAUPLIK-UHFFFAOYSA-N	F4Te	tellurium tetrafluoride	InChI=1S/F4Te/c1-5(2,3)4	tellurium(4+) fluoride	[TeF4]	203.59361	tellurium(IV) fluoride				gmelin	25977;	;molbase	974;	;formula	F4Te
chebi:94499				N-[(2S,3R,4R,5R,6R)-2-[[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl]-4,5-dihydroxy-3-oxanyl]-12-methyl-2-tridecenamide		InChI=1S/C37H60N4O16/c1-18(2)12-10-8-6-4-5-7-9-11-13-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(3)43)29(49)28(48)22(17-42)55-35)16-20(44)33-31(51)32(52)34(56-33)41-15-14-24(46)40-37(41)53/h11,13-15,18,20-22,25-36,42,44,47-52H,4-10,12,16-17H2,1-3H3,(H,38,43)(H,39,45)(H,40,46,53)/t20-,21-,22+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+/m1/s1	CC(C)CCCCCCCCC=CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O	816.891	YJQCOFNZVFGCAF-LFOPQCCSSA-N	C37H60N4O16				lincs	LSM-5276;	;formula	C37H60N4O16
chebi:63851				beta-D-GlcpNAc6S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp		C28H48N2O27S2	YQKNCCREYRQTLA-DXEUWILZSA-N	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(O)(=O)=O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2COS(O)(=O)=O)O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@@H]1O	908.80800	GlcNAc(S)-Gal-GlcNAc(S)-Gal	2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-D-galactopyranose	beta-D-GlcNAc6S-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc6S-(1->3)-D-Gal	InChI=1S/C28H48N2O27S2/c1-7(33)29-13-18(38)15(35)11(5-49-58(43,44)45)53-26(13)57-24-17(37)10(4-32)52-28(21(24)41)55-22-12(6-50-59(46,47)48)54-27(14(19(22)39)30-8(2)34)56-23-16(36)9(3-31)51-25(42)20(23)40/h9-28,31-32,35-42H,3-6H2,1-2H3,(H,29,33)(H,30,34)(H,43,44,45)(H,46,47,48)/t9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20-,21-,22-,23+,24+,25?,26+,27+,28+/m1/s1				kegg	G06780;	;formula	C28H48N2O27S2
chebi:83898				UDP-N-acetyl-alpha-D-muramoyl-L-alaninate(3-)		747.47210	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O	C23H33N4O20P2	UDP-N-acetyl-alpha-D-muramoyl-L-alanine	InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/p-3/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22+/m0/s1	NTMMCWJNQNKACG-KBKUWGQMSA-K		chebi:57953		metacyc	CPD0-1456;	;formula	C23H33N4O20P2
chebi:31679				Hydroxysanguinarine		Hydroxysanguinarine	Cn1c2c(ccc3cc4OCOc4cc23)c2ccc3OCOc3c2c1=O	C20H13NO5	InChI=1S/C20H13NO5/c1-21-18-12(3-2-10-6-15-16(7-13(10)18)25-8-24-15)11-4-5-14-19(26-9-23-14)17(11)20(21)22/h2-7H,8-9H2,1H3	347.322	UFHGABBBZRPRJV-UHFFFAOYSA-N				cas	548-30-1;	;kegg	C12222;	;knapsack	C00024659;	;formula	C20H13NO5
chebi:100225				N-[(2R,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		InChI=1S/C24H32N2O7S/c1-17(13-26(18(2)15-27)34(29,30)20-8-6-5-7-9-20)23(31-4)14-25(3)24(28)19-10-11-21-22(12-19)33-16-32-21/h5-12,17-18,23,27H,13-16H2,1-4H3/t17-,18+,23+/m1/s1	ADONDIFMYIEKMI-STSQHVNTSA-N	492.587	C24H32N2O7S	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC		chebi:35358		lincs	LSM-11602;	;formula	C24H32N2O7S
chebi:92655				N-[4-(1H-benzimidazol-2-yl)phenyl]-4-ethoxy-3-nitrobenzamide		402.404	InChI=1S/C22H18N4O4/c1-2-30-20-12-9-15(13-19(20)26(28)29)22(27)23-16-10-7-14(8-11-16)21-24-17-5-3-4-6-18(17)25-21/h3-13H,2H2,1H3,(H,23,27)(H,24,25)	ZERAXQQALYYLPJ-UHFFFAOYSA-N	CCOC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4N3)[N+](=O)[O-]	C22H18N4O4				lincs	LSM-2819;	;formula	C22H18N4O4
chebi:48444				hexynoic acid		hexynoic acids		chebi:25380		
chebi:125355				3-ethyl-2-[(3,5,5-trimethyl-1-cyclohex-2-enylidene)methyl]-1,3-benzoxazol-3-ium		282.401	OFJQJIFMZWGDPZ-UHFFFAOYSA-N	C19H24NO	InChI=1S/C19H24NO/c1-5-20-16-8-6-7-9-17(16)21-18(20)11-15-10-14(2)12-19(3,4)13-15/h6-11H,5,12-13H2,1-4H3/q+1	CC[N+]1=C(OC2=CC=CC=C21)C=C3CC(CC(=C3)C)(C)C				lincs	LSM-36827;	;formula	C19H24NO
chebi:111443				N-(2-furanylmethyl)-2-[[[2-[(4-methylphenyl)sulfonyl-(phenylmethyl)amino]phenyl]-oxomethyl]amino]benzamide		579.668	InChI=1S/C33H29N3O5S/c1-24-17-19-27(20-18-24)42(39,40)36(23-25-10-3-2-4-11-25)31-16-8-6-14-29(31)33(38)35-30-15-7-5-13-28(30)32(37)34-22-26-12-9-21-41-26/h2-21H,22-23H2,1H3,(H,34,37)(H,35,38)	CC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=CC=C2)C3=CC=CC=C3C(=O)NC4=CC=CC=C4C(=O)NCC5=CC=CO5	NKZDVQXLMZMPQT-UHFFFAOYSA-N	C33H29N3O5S		chebi:22702		lincs	LSM-22899;	;formula	C33H29N3O5S
chebi:8833				Rhodojaponin IV		InChI=1S/C24H38O8/c1-12(25)31-18-10-23-11-21(5,28)14(19(23)32-13(2)26)7-8-15(23)22(6,29)16-9-17(27)20(3,4)24(16,18)30/h14-19,27-30H,7-11H2,1-6H3/t14-,15+,16+,17+,18-,19-,21-,22-,23+,24+/m1/s1	C24H38O8	454.555	CLACQPZPBZLUQK-ZQSAPXNLSA-N	Rhodojaponin IV	CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C[C@@]2(C)O)C[C@@H](OC(C)=O)[C@@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O				cas	30460-34-5;	;kegg	C09180;	;knapsack	C00003479;	;formula	C24H38O8
chebi:97025				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide		510.586	DZRIWTKXHLXUTO-KHCICDEESA-N	C26H34N6O5	InChI=1S/C26H34N6O5/c1-18-14-31(19(2)16-33)25(34)10-7-11-32-21(13-27-29-32)17-36-24(18)15-30(3)26(35)22-12-23(37-28-22)20-8-5-4-6-9-20/h4-6,8-9,12-13,18-19,24,33H,7,10-11,14-17H2,1-3H3/t18-,19-,24-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)[C@H](C)CO		chebi:24995		lincs	LSM-8404;	;formula	C26H34N6O5
chebi:66620				neurolenin A		ZGBPQHPXBVYXCV-IJZJBVBSSA-N	C20H28O6	[H][C@@]12C[C@@H](C)\\C=C/C(=O)[C@@](C)(O)C[C@@H](OC(=O)CC(C)C)[C@@]1([H])C(=C)C(=O)O2	364.43270	(3aS,4R,6S,8Z,10R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,6,7,10,11,11a-decahydrocyclodeca[b]furan-4-yl 3-methylbutanoate	InChI=1S/C20H28O6/c1-11(2)8-17(22)25-15-10-20(5,24)16(21)7-6-12(3)9-14-18(15)13(4)19(23)26-14/h6-7,11-12,14-15,18,24H,4,8-10H2,1-3,5H3/b7-6-/t12-,14+,15+,18-,20-/m0/s1		chebi:73011	chebi:35748	chebi:51689		reaxys	1330438;	;formula	C20H28O6;	;pmid	10479310	12116880
chebi:83342				10-HPO(6,8,12)TrE(1-)		(6Z,8E,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate	(6Z,8E,12Z)-10-HPOTrE(1-)	C18H29O4	309.42100	NBHLHVQEXIPLAI-XCHAJGETSA-M	(6Z,8E,12Z)-10-hydroperoxyoctadecatrienoate	CCCCC\\C=C/CC(OO)\\C=C\\C=C/CCCCC([O-])=O	InChI=1S/C18H30O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h6,8-9,11-12,15,17,21H,2-5,7,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-6-,11-8-,15-12+	(6Z,8E,12Z)-10-hydroperoxyoctadecatrienoate(1-)		chebi:76567	chebi:64012	chebi:57560	chebi:133558		formula	C18H29O4
chebi:80688				Quinidinone		SRFCUPVBYYAMIL-CDJWAVJASA-N	322.40090	C20H22N2O2	InChI=1S/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3/t13-,14?,19?/m0/s1	COc1ccc2nccc(C(=O)C3CC4CCN3C[C@@H]4C=C)c2c1				kegg	C16728;	;formula	C20H22N2O2
chebi:119031				N-[2-[(2R,5S,6R)-5-[[(2-fluorophenyl)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-1,3-benzodioxole-5-carboxamide		DNUVWNCDCIVCLB-YWMUFLPLSA-N	444.454	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)C2=CC3=C(C=C2)OCO3)CO)NC(=O)C4=CC=CC=C4F	InChI=1S/C23H25FN2O6/c24-17-4-2-1-3-16(17)23(29)26-18-7-6-15(32-21(18)12-27)9-10-25-22(28)14-5-8-19-20(11-14)31-13-30-19/h1-5,8,11,15,18,21,27H,6-7,9-10,12-13H2,(H,25,28)(H,26,29)/t15-,18+,21+/m1/s1	C23H25FN2O6				lincs	LSM-30480;	;formula	C23H25FN2O6
chebi:124048				1-cyclohexyl-3-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		532.716	InChI=1S/C29H48N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h13-14,16,20-23,27,30,34H,5-12,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21-,22+,27-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CNC	C29H48N4O5	HLGABPGRBQKPOU-RRHHDSEZSA-N		chebi:24995		lincs	LSM-35490;	;formula	C29H48N4O5
chebi:70312				antcin C		TWISSXUWVGIUBP-IRXLFGEOSA-N	470.64080	InChI=1S/C29H42O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-21,23,31H,1,7-14H2,2-6H3,(H,33,34)/t16-,17+,18+,19-,20+,21+,23+,28+,29-/m1/s1	[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(=C)[C@H](C)C(O)=O	C29H42O5		chebi:3098		pmid	21028898;	;formula	C29H42O5
chebi:64303				3-aminoadipic acid		beta-homoglutamic acid	beta-aminoadipic acid	InChI=1S/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)	NC(CCC(O)=O)CC(O)=O	XABCFXXGZPWJQP-UHFFFAOYSA-N	C6H11NO4	3-aminohexanedioic acid	HO2CCH2CH2CH(NH2)CH2CO2H	bAad	161.15580		chebi:36164	chebi:33707	chebi:33706		reaxys	1773194;	;formula	C6H11NO4
chebi:50386				cysteamine bitartrate		Cystagon	C4H6O6.C2H7NS	Mercaptoethylamine bitartrate	NSKJTUFFDRENDM-UHFFFAOYSA-N	C6H13NO6S	227.23600	2-aminoethanethiol dihydrogen 2,3-dihydroxybutanedioate	Mercamine bitartrate	[H+].[H+].NCCS.OC(C(O)C([O-])=O)C([O-])=O	InChI=1S/C4H6O6.C2H7NS/c5-1(3(7)8)2(6)4(9)10;3-1-2-4/h1-2,5-6H,(H,7,8)(H,9,10);4H,1-3H2		chebi:29256		cas	27761-19-9;	;beilstein	5166290;	;formula	C4H6O6.C2H7NS	C6H13NO6S
chebi:64486				N-myristoylsphingosine-1-phosphocholine		[H][C@@](O)(\\C=C\\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC	InChI=1S/C37H75N2O6P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-36(40)35(34-45-46(42,43)44-33-32-39(3,4)5)38-37(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h28,30,35-36,40H,6-27,29,31-34H2,1-5H3,(H-,38,41,42,43)/b30-28+/t35-,36+/m0/s1	N-(myristoyl)sphing-4-enine-1-phosphocholine	C37H75N2O6P	SM(32:1)	KYICBZWZQPCUMO-PSALXKTOSA-N	C14 Sphingomyelin	sphingomyelin (d18:1/14:0)	N-(tetradecanoyl)sphing-4-enine-1-phosphocholine	SM(d18:1/14:0)	674.97500	(2S,3R,4E)-3-hydroxy-2-(tetradecanoylamino)octadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate		chebi:64586	chebi:17636		lipid_maps_instance	LMSP03010028;	;hmdb	HMDB12097;	;reaxys	9980071;	;formula	C37H75N2O6P;	;pmid	19347970
chebi:30172				metaboric acid		metaboric acid	catena-poly[hydroxidoboron-mu-oxido]	-(-B(OH)O-)-n	B3H5O7	(HBO2)n	149.46900	boron oxide hydroxide				cas	13460-50-9;	;gmelin	121829;	;formula	B3H5O7
chebi:62985				5-triphospho-1D-myo-inositol 1,2,3,4,6-pentakisphosphate		819.99510	AVVJNZFEIAPLHF-KXXVROSKSA-N	C6H20O30P8	OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O	InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(5(33-41(19,20)21)3(1)31-39(13,14)15)34-43(25,26)36-44(27,28)35-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+	(1r,2R,3S,4ss,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl tetrahydrogen triphosphate		chebi:25447		formula	C6H20O30P8
chebi:69150				pouoside D		InChI=1S/C44H68O14/c1-24(13-16-31(53-27(4)46)21-26(3)33(54-28(5)47)22-32-25(2)15-18-36(50)42(32,8)9)14-17-35-43(10,11)37(19-20-44(35,12)58-30(7)49)57-41-40(55-29(6)48)39(52)38(51)34(23-45)56-41/h13,15,21,31-35,37-41,45,51-52H,14,16-20,22-23H2,1-12H3/b24-13+,26-21+/t31-,32-,33+,34-,35+,37+,38+,39+,40-,41+,44+/m1/s1	[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OC(C)=O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\\C(C)=C\\C[C@@H](OC(C)=O)\\C=C(/C)[C@H](C[C@@H]2C(C)=CCC(=O)C2(C)C)OC(C)=O)C1(C)C	821.00230	DJIICMDZBUIHHH-UVPZVXJJSA-N	C44H68O14				pmid	22148280;	;formula	C44H68O14
chebi:108766				N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-4-isoxazolesulfonamide		576.750	InChI=1S/C29H44N4O6S/c1-19-15-33(20(2)18-34)28(35)14-24-13-25(31-40(36,37)29-21(3)30-39-22(29)4)11-12-26(24)38-27(19)17-32(5)16-23-9-7-6-8-10-23/h11-13,19-20,23,27,31,34H,6-10,14-18H2,1-5H3/t19-,20-,27-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	FITMUQCJUCLPTO-OSOCVKALSA-N	C29H44N4O6S		chebi:35358		lincs	LSM-20165;	;formula	C29H44N4O6S
chebi:4738				EPTC		GUVLYNGULCJVDO-UHFFFAOYSA-N	S-Ethyl dipropylthiocarbamate	EPTC	CCCN(CCC)C(=O)SCC	InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3	189.320	C9H19NOS		chebi:32876		cas	759-94-4;	;kegg	C11081;	;formula	C9H19NOS
chebi:19280				2,2'-biphenyldimethanol		InChI=1S/C14H14O2/c15-9-11-5-1-3-7-13(11)14-8-4-2-6-12(14)10-16/h1-8,15-16H,9-10H2	C14H14O2	2,2'-bis(hydroxymethyl)biphenyl	[1,1'-biphenyl]-2,2'-diyldimethanol	214.25976	OCc1ccccc1-c1ccccc1CO	2,2'-biphenyldimethanol	UIMJANTUJQGSEX-UHFFFAOYSA-N				beilstein	1963867;	;um-bbd_compid	c0513;	;gmelin	1129316;	;formula	C14H14O2
chebi:119278				LSM-30727		ULIRFODWPVJJJM-SBZVUBOMSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C33H37N3O4/c1-22-18-36(23(2)20-37)33(39)31-30(27-16-10-11-17-28(27)35(31)4)26-15-9-8-14-25(26)21-40-29(22)19-34(3)32(38)24-12-6-5-7-13-24/h5-17,22-23,29,37H,18-21H2,1-4H3/t22-,23-,29+/m0/s1	539.666	C33H37N3O4		chebi:46867		lincs	LSM-30727;	;formula	C33H37N3O4
chebi:107461				2-thiophenecarboxylic acid [3-[[1-(3-chloro-4-fluorophenyl)-3,5-dioxo-4-pyrazolidinylidene]methyl]phenyl] ester		C1=CC(=CC(=C1)OC(=O)C2=CC=CS2)C=C3C(=O)NN(C3=O)C4=CC(=C(C=C4)F)Cl	InChI=1S/C21H12ClFN2O4S/c22-16-11-13(6-7-17(16)23)25-20(27)15(19(26)24-25)10-12-3-1-4-14(9-12)29-21(28)18-5-2-8-30-18/h1-11H,(H,24,26)	442.849	C21H12ClFN2O4S	JNUIQGKVFFMDLX-UHFFFAOYSA-N		chebi:36054		lincs	LSM-18816;	;formula	C21H12ClFN2O4S
chebi:34829				Medrysone		344.489	InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1	GZENKSODFLBBHQ-ILSZZQPISA-N	C22H32O3	11beta-Hydroxy-6alpha-methylpregn-4-ene-3,20-dione	C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12	Medrysone				cas	2668-66-8;	;kegg	C14643	D02289;	;formula	C22H32O3
chebi:80795				Atractylodin		C\\C=C\\C#CC#C\\C=C\\c1ccco1	C13H10O	InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+	182.21790	GRBKWAXRYIITKG-QFMFQGICSA-N				cas	55290-63-6;	;kegg	C16918;	;formula	C13H10O
chebi:115634				1-[[5-bromo-1-[cyclopropyl(oxo)methyl]-2,3-dihydroindol-7-yl]sulfonyl]-4-piperidinecarboxylic acid ethyl ester		C20H25BrN2O5S	InChI=1S/C20H25BrN2O5S/c1-2-28-20(25)14-5-8-22(9-6-14)29(26,27)17-12-16(21)11-15-7-10-23(18(15)17)19(24)13-3-4-13/h11-14H,2-10H2,1H3	485.393	QHQSRZNZEVODOK-UHFFFAOYSA-N	CCOC(=O)C1CCN(CC1)S(=O)(=O)C2=C3C(=CC(=C2)Br)CCN3C(=O)C4CC4				lincs	LSM-27091;	;formula	C20H25BrN2O5S
chebi:67251				beta-damascenone		(E)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one	C13H18O	190.28140	trans-beta-damascenone	(E)-beta-damascenone	(2E)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one	beta-(E)-damascenone	POIARNZEYGURDG-FNORWQNLSA-N	InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+	damascenone	(E)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one	C\\C=C\\C(=O)C1=C(C)C=CCC1(C)C	trans-damascenone	(2E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one		chebi:23446	chebi:51689		cas	23726-93-4;	;wikipedia	Damascenone;	;pmid	21866982	21417409	22663147	22474978	22890807	21831389	22489542	22324474	21254776;	;formula	C13H18O;	;reaxys	2046080
chebi:97783				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=C(C=CC(=C5)F)F	InChI=1S/C29H26F5N3O5/c30-17-3-7-23(31)15(9-17)13-35-26(39)12-20-11-22-21-10-19(6-8-24(21)42-27(22)25(14-38)41-20)37-28(40)36-18-4-1-16(2-5-18)29(32,33)34/h1-10,20,22,25,27,38H,11-14H2,(H,35,39)(H2,36,37,40)/t20-,22+,25-,27-/m1/s1	591.527	ZUHKGHKDCFDVCR-IIKILRQQSA-N	C29H26F5N3O5				lincs	LSM-9162;	;formula	C29H26F5N3O5
chebi:125342				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenyl-1-piperazinyl)ethanone		C34H41N3O5	C1C[C@@H]2[C@H](COC[C@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@@H]1CC(=O)N5CCN(CC5)C6=CC=CC=C6	InChI=1S/C34H41N3O5/c38-28-23-37(22-26-11-13-30(14-12-26)41-29-9-5-2-6-10-29)32-16-15-31(42-33(32)25-40-24-28)21-34(39)36-19-17-35(18-20-36)27-7-3-1-4-8-27/h1-14,28,31-33,38H,15-25H2/t28-,31-,32+,33-/m0/s1	WFSMXLKWCXLDNK-RACJEYCXSA-N	571.708		chebi:35618		lincs	LSM-36814;	;formula	C34H41N3O5
chebi:95782				(2S,3R)-8-(1-cyclopentenyl)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		467.577	InChI=1S/C27H34FN3O3/c1-18-14-31(19(2)17-32)27(33)23-12-22(20-8-4-5-9-20)13-29-26(23)34-25(18)16-30(3)15-21-10-6-7-11-24(21)28/h6-8,10-13,18-19,25,32H,4-5,9,14-17H2,1-3H3/t18-,19+,25-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)CC4=CC=CC=C4F)[C@@H](C)CO	C27H34FN3O3	UPQGSBDKNNCSHF-HHJKRLRDSA-N				lincs	LSM-7161;	;formula	C27H34FN3O3
chebi:87812				beta-D-Galp6P-(1->4)-beta-D-GlcpNAc		ZWDSRVCSCUOVHF-LODBTCKLSA-N	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COP(=O)(O)O)O)O)O)O)NC(=O)C)O	(6P)Galb1-4GlcNAcb	463.329	6-O-phospho-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	beta-D-Gal6P-(1->4)-beta-D-GlcNAc	InChI=1S/C14H26NO14P/c1-4(17)15-7-9(19)12(5(2-16)27-13(7)22)29-14-11(21)10(20)8(18)6(28-14)3-26-30(23,24)25/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H2,23,24,25)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1	C14H26NO14P	2-acetamido-2-deoxy-4-O-(6-O-phosphono-beta-D-galactopyranosyl)-beta-D-glucopyranose	6-O-phosphono-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose				pmid	25568069;	;formula	C14H26NO14P
chebi:61014				PD123319		InChI=1S/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)/t28-/m0/s1	PD 123319	508.61080	CN(C)c1ccc(Cn2cnc3CN([C@@H](Cc23)C(O)=O)C(=O)C(c2ccccc2)c2ccccc2)cc1C	C31H32N4O3	PD-123319	(6S)-1-[4-(dimethylamino)-3-methylbenzyl]-5-(diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid	YSTVFDAKLDMYCR-NDEPHWFRSA-N				cas	130663-39-7;	;kegg	C15553;	;pmid	10604953	9030909	1956044	11444501	9554815	12021572	16354763	9570482	9296348	8730746	9720792	7698212	8874148	11606327	15294451	11429622	12072577	15703421	9514193	8549630;	;formula	C31H32N4O3;	;reaxys	4848847
chebi:122490				2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[3-(4-morpholinyl)propyl]acetamide		InChI=1S/C22H32N4O5/c27-16-20-19(25-22(29)14-17-4-1-2-7-23-17)6-5-18(31-20)15-21(28)24-8-3-9-26-10-12-30-13-11-26/h1-2,4-7,18-20,27H,3,8-16H2,(H,24,28)(H,25,29)/t18-,19-,20+/m1/s1	JNAWISBSOJGFKT-AQNXPRMDSA-N	C22H32N4O5	432.514	C1COCCN1CCCNC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3				lincs	LSM-33933;	;formula	C22H32N4O5
chebi:39879				1-(5-oxo-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]isoindol-9-yl)-3-(5-pyrrolidin-2-yl-1H-pyrazol-3-yl)urea		366.41722	1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA	1-[(9bS)-5-oxo-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]isoindol-9-yl]-3-{5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl}urea	C19H22N6O2				pdbechem	2PU;	;formula	C19H22N6O2
chebi:34171				16alpha-Bromo-17beta-estradiol		ICCJJRSEGGYXMX-ZXXIGWHRSA-N	16alpha-Bromo-1,3,5(10)-estratriene-3,17beta-diol	16alpha-Bromo-17beta-estradiol	C18H23BrO2	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](Br)[C@@H]2O	351.278	InChI=1S/C18H23BrO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1				cas	54982-79-5;	;kegg	C14731;	;formula	C18H23BrO2
chebi:60875				3'-CMP(2-)		3'-cytidylate	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]2O)c(=O)n1	321.18060	3'-O-phosphonatocytidine	3'-CMP	InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1	UOOOPKANIPLQPU-XVFCMESISA-L	cytidine 3'-phosphate (2-)	C9H12N3O8P				metacyc	CPD-3711;	;formula	C9H12N3O8P;	;reaxys	3711743
chebi:115897				N-[(4R,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C23H36N4O5/c1-15-11-27(22(29)13-25(4)5)16(2)14-32-20-9-8-18(24-17(3)28)10-19(20)23(30)26(6)12-21(15)31-7/h8-10,15-16,21H,11-14H2,1-7H3,(H,24,28)/t15-,16+,21+/m0/s1	XCHGKOIROWQQCM-GCKMJXCFSA-N	448.557	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	C23H36N4O5		chebi:24995		lincs	LSM-27354;	;formula	C23H36N4O5
chebi:58027				glyceraldehyde 3-phosphate(2-)		2-hydroxy-3-oxopropyl phosphate	glyceraldehyde 3-phosphate dianion	[H]C(=O)C(O)COP([O-])([O-])=O	glyceraldehyde 3-phosphate	LXJXRIRHZLFYRP-UHFFFAOYSA-L	C3H5O6P	168.04200	InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2				pmid	16697986;	;reaxys	1876301;	;formula	C3H5O6P;	;metacyc	CPD0-2032
chebi:119881				5,7-dimethyl-3-[3-(trifluoromethyl)phenyl]azo-1H-pyrazolo[1,5-a]pyrimidin-2-one		C15H12F3N5O	335.284	CC1=CC(=NC2=C(C(=O)NN12)N=NC3=CC=CC(=C3)C(F)(F)F)C	FQVAFGRKZUFQLS-UHFFFAOYSA-N	InChI=1S/C15H12F3N5O/c1-8-6-9(2)23-13(19-8)12(14(24)22-23)21-20-11-5-3-4-10(7-11)15(16,17)18/h3-7H,1-2H3,(H,22,24)				lincs	LSM-31325;	;formula	C15H12F3N5O
chebi:116510				4,5-diamino-1,2,4a,4b,7,8,8a,8b-octahydro-1,3,6,8-tetraazabiphenylene-2,7-dione		222.204	cytosine dimer	QSUXHMJFIWLEKE-UHFFFAOYSA-N	C8H10N6O2	4,5-diamino-1,4a,4b,8,8a,8b-hexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,7-dione	C12C(C3C1NC(N=C3N)=O)C(=NC(N2)=O)N	InChI=1S/C8H10N6O2/c9-5-1-2-4(3(1)11-7(15)13-5)12-8(16)14-6(2)10/h1-4H,(H3,9,11,13,15)(H3,10,12,14,16)	cyclobutane cytosine dimer				pmid	22817898;	;formula	C8H10N6O2;	;reaxys	925113
chebi:128329				(1R)-N-(4-fluorophenyl)-1'-[(2-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)C(=O)C5=CC=CC=C5F)C(=O)NC6=CC=C(C=C6)F)CO	InChI=1S/C29H26F2N4O4/c1-39-19-10-11-21-23(12-19)33-26-24(13-36)35(28(38)32-18-8-6-17(30)7-9-18)16-29(25(21)26)14-34(15-29)27(37)20-4-2-3-5-22(20)31/h2-12,24,33,36H,13-16H2,1H3,(H,32,38)/t24-/m0/s1	532.539	C29H26F2N4O4	ZECSINWKGOCVAW-DEOSSOPVSA-N				lincs	LSM-39884;	;formula	C29H26F2N4O4
chebi:106213				N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		NKXMQWDASBSVNS-MZLICYQSSA-N	463.570	CCCC#CC1=CC2=C(N=C1)O[C@@H]([C@H](CN(C2=O)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	C27H33N3O4	InChI=1S/C27H33N3O4/c1-5-6-8-11-21-14-23-25(28-15-21)34-24(19(2)16-30(27(23)33)20(3)18-31)17-29(4)26(32)22-12-9-7-10-13-22/h7,9-10,12-15,19-20,24,31H,5-6,16-18H2,1-4H3/t19-,20-,24+/m0/s1		chebi:22702		lincs	LSM-17574;	;formula	C27H33N3O4
chebi:2519				agroclavine		(5R,10R)-agroclavine	(6aR,10aR)-7,9-dimethyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinoline	C16H18N2	8,9-didehydro-6,8-dimethylergoline	(-)-agroclavine	[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C=C(C)CN2C	238.32750	XJOOMMHNYOJWCZ-UKRRQHHQSA-N	InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1	6,8-dimethyl-8,9-didehydroergoline				wikipedia	Agroclavine;	;metacyc	CPD-12357;	;kegg	C09023;	;formula	C16H18N2;	;cas	548-42-5;	;patent	US2835675;	;pmid	4399944	21494745;	;knapsack	C00001677;	;reaxys	24966
chebi:80815				Decanoyl acetaldehyde		CCCCCCCCCC(=O)CC=O	C12H22O2	198.30190	InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-12(14)10-11-13/h11H,2-10H2,1H3	QBDCOUHKEVYWLO-UHFFFAOYSA-N		chebi:35746		cas	56505-80-7;	;kegg	C16947;	;formula	C12H22O2
chebi:99854				LSM-11233		C[C@H](C1=CC=CC=C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CC=CC=C5F)[C@H]2N3C)CO	C27H28FN3O3	XOPHINQZQCNQKH-UAZIBMMXSA-N	InChI=1S/C27H28FN3O3/c1-16(17-8-4-3-5-9-17)29-26(33)24-20(15-32)23-14-31-22(25(24)30(23)2)13-12-19(27(31)34)18-10-6-7-11-21(18)28/h3-13,16,20,23-25,32H,14-15H2,1-2H3,(H,29,33)/t16-,20+,23+,24-,25-/m1/s1	461.529				lincs	LSM-11233;	;formula	C27H28FN3O3
chebi:32785				tyrosinate(2-)		OUYCCCASQSFEME-UHFFFAOYSA-L	tyrosinate	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2	tyrosinate(2-)	2-amino-3-(4-oxidophenyl)propanoate	C9H9NO3	NC(Cc1ccc([O-])cc1)C([O-])=O	tyrosine dianion	179.17270		chebi:33558		formula	C9H9NO3
chebi:94557				N-[(7S)-1,2-dimethoxy-10-(methylthio)-9-oxo-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide		LEQAKWQJCITZNK-AXHKHJLKSA-N	563.619	CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	C27H33NO10S	InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,19+,22+,23-,24+,27+/m0/s1				lincs	LSM-5407;	;formula	C27H33NO10S
chebi:102333				2-[(3S,6aR,8R,10aR)-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-methylacetamide		417.327	C19H26Cl2N2O4	CNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2CC3=CC(=C(C=C3)Cl)Cl)O	InChI=1S/C19H26Cl2N2O4/c1-22-19(25)7-14-3-5-17-18(27-14)11-26-10-13(24)9-23(17)8-12-2-4-15(20)16(21)6-12/h2,4,6,13-14,17-18,24H,3,5,7-11H2,1H3,(H,22,25)/t13-,14+,17+,18-/m0/s1	ZCDZHCWZNJFIKB-JFTQMJAMSA-N		chebi:23697		lincs	LSM-13685;	;formula	C19H26Cl2N2O4
chebi:109640				5-[2-[(5-methyl-2-furanyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one		219.200	VKRGPDJCPFGKHB-UHFFFAOYSA-N	C9H9N5O2	InChI=1S/C9H9N5O2/c1-6-2-3-7(16-6)4-10-13-8-5-11-14-9(15)12-8/h2-5H,1H3,(H2,12,13,14,15)	CC1=CC=C(O1)C=NNC2=NC(=O)NN=C2				lincs	LSM-21068;	;formula	C9H9N5O2
chebi:85132				glycitein 7-O-beta-D-(2'',4'',6''-O-triacetyl)glucopyranoside		InChI=1S/C28H28O13/c1-13(29)36-12-23-26(38-14(2)30)25(34)27(39-15(3)31)28(41-23)40-22-10-20-18(9-21(22)35-4)24(33)19(11-37-20)16-5-7-17(32)8-6-16/h5-11,23,25-28,32,34H,12H2,1-4H3/t23-,25+,26-,27-,28-/m1/s1	AAOWDCXVOOKARC-BYUBTRPSSA-N	3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl 2,4,6-tri-O-acetyl-beta-D-glucopyranoside	C28H28O13	COc1cc2c(cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]1OC(C)=O)occ(-c1ccc(O)cc1)c2=O	572.51410		chebi:47622	chebi:38756	chebi:74630	chebi:38755		reaxys	8372851;	;formula	C28H28O13
chebi:47319				ethyl 2-\{[(4-chloro-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl\}benzoate		ethyl 2-{[(4-chloro-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate	2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMIDINYL)AMINO]CARBONYL]AMINO]SULFONYL]BENZOIC ACID ETHYL ESTER	NSWAMPCUPHPTTC-UHFFFAOYSA-N	414.82166	Chlorimuron ethyl	InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)	[H]N(C(=O)N([H])S(=O)(=O)c1c([H])c([H])c([H])c([H])c1C(=O)OC([H])([H])C([H])([H])[H])c1nc(Cl)c([H])c(OC([H])([H])[H])n1	C15H15ClN4O6S		chebi:48471		cas	90982-32-4;	;pdbechem	CIE;	;kegg	C10943;	;formula	C15H15ClN4O6S
chebi:43149				1-(1-hydroxyisoquinoline-5-sulfonyl)-1,4-diazepane		InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)	5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-ol	1-(1-HYDROXY-5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE	ZAVGJDAFCZAWSZ-UHFFFAOYSA-N	307.36920	[H]Oc1nc([H])c([H])c2c(c([H])c([H])c([H])c12)S(=O)(=O)N1C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C1([H])[H]	C14H17N3O3S		chebi:46946		pdbechem	HFS;	;lincs	LSM-3744;	;formula	C14H17N3O3S
chebi:128433				1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C29H40N4O6	540.652	LBSHWJURJCXAHO-OWOAZTCBSA-N	InChI=1S/C29H40N4O6/c1-18(2)30-29(36)31-23-7-9-24-22(11-23)12-28(35)33(20(4)16-34)13-19(3)27(39-24)15-32(5)14-21-6-8-25-26(10-21)38-17-37-25/h6-11,18-20,27,34H,12-17H2,1-5H3,(H2,30,31,36)/t19-,20-,27+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO				lincs	LSM-39988;	;formula	C29H40N4O6
chebi:86621				G-5-O-4-G diacetate		C24H30O7	CCCC=1C=CC(=C(C1)OC)OC2=CC(=CC(=C2OC(C)=O)OC)C(CC)OC(C)=O	InChI=1S/C24H30O7/c1-7-9-17-10-11-20(21(12-17)27-5)31-23-14-18(19(8-2)29-15(3)25)13-22(28-6)24(23)30-16(4)26/h10-14,19H,7-9H2,1-6H3	VCDMCCRYXZJLBF-UHFFFAOYSA-N	430.1991533				formula	C24H30O7
chebi:102017				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		CCCNC(=O)C1=NC(=C2[C@@H](N(CC2=C1)[S@@](=O)C(C)(C)C)CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)F	FSCHPCZBUZXFPL-RSUXDYMJSA-N	C29H34FN3O3S	InChI=1S/C29H34FN3O3S/c1-5-13-31-28(35)24-17-22-18-33(37(36)29(2,3)4)25(12-14-34)26(22)27(32-24)21-10-6-8-19(15-21)20-9-7-11-23(30)16-20/h6-11,15-17,25,34H,5,12-14,18H2,1-4H3,(H,31,35)/t25-,37-/m0/s1	523.664				lincs	LSM-13378;	;formula	C29H34FN3O3S
chebi:109505				3-(carbamothioylhydrazinylidene)-N-[4-chloro-2-(trifluoromethyl)phenyl]butanamide		DYBCULMZPQWAIG-UHFFFAOYSA-N	C12H12ClF3N4OS	CC(=NNC(=S)N)CC(=O)NC1=C(C=C(C=C1)Cl)C(F)(F)F	InChI=1S/C12H12ClF3N4OS/c1-6(19-20-11(17)22)4-10(21)18-9-3-2-7(13)5-8(9)12(14,15)16/h2-3,5H,4H2,1H3,(H,18,21)(H3,17,20,22)	352.765				lincs	LSM-20903;	;formula	C12H12ClF3N4OS
chebi:82498				Naphtho[2,1-a]fluoranthene		Dibenz[a,j]aceanthrylene	ZUAGUFSITPHNKC-UHFFFAOYSA-N	C24H14	InChI=1S/C24H14/c1-2-8-17-15(6-1)12-13-21-22(17)14-16-7-5-11-19-18-9-3-4-10-20(18)24(21)23(16)19/h1-14H	c1ccc-2c(c1)-c1cccc3cc4c(ccc5ccccc45)c-2c13	302.36800				cas	203-20-3;	;kegg	C19466;	;formula	C24H14
chebi:115471				2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(5-methyl-2-furanyl)methyl]-N-(3-pyridinylmethyl)acetamide		WWYFUGXRLQKAHQ-UHFFFAOYSA-N	CCC1C(=O)N(C2=C(O1)C=CC(=C2)C)CC(=O)N(CC3=CN=CC=C3)CC4=CC=C(O4)C	C25H27N3O4	433.501	InChI=1S/C25H27N3O4/c1-4-22-25(30)28(21-12-17(2)7-10-23(21)32-22)16-24(29)27(14-19-6-5-11-26-13-19)15-20-9-8-18(3)31-20/h5-13,22H,4,14-16H2,1-3H3				lincs	LSM-26928;	;formula	C25H27N3O4
chebi:120044				[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]thiourea		C16H15BrFN3O2S	COC1=C(C(=CC(=C1)C=NNC(=S)N)Br)OCC2=CC=CC=C2F	InChI=1S/C16H15BrFN3O2S/c1-22-14-7-10(8-20-21-16(19)24)6-12(17)15(14)23-9-11-4-2-3-5-13(11)18/h2-8H,9H2,1H3,(H3,19,21,24)	412.278	DWEHQOULYWLDKU-UHFFFAOYSA-N		chebi:51683		lincs	LSM-31487;	;formula	C16H15BrFN3O2S
chebi:113243				4-(3,5-dimethyl-1-pyrazolyl)-6-methyl-1-phenylpyrazolo[3,4-d]pyrimidine		SVVOJSDMHHIDDM-UHFFFAOYSA-N	304.350	InChI=1S/C17H16N6/c1-11-9-12(2)22(21-11)16-15-10-18-23(14-7-5-4-6-8-14)17(15)20-13(3)19-16/h4-10H,1-3H3	CC1=CC(=NN1C2=NC(=NC3=C2C=NN3C4=CC=CC=C4)C)C	C17H16N6				lincs	LSM-24654;	;formula	C17H16N6
chebi:80983				S-(4-Methylthiobutylthiohydroximoyl)-L-cysteine		InChI=1S/C8H16N2O3S2/c1-14-4-2-3-7(10-13)15-5-6(9)8(11)12/h6,13H,2-5,9H2,1H3,(H,11,12)/b10-7-/t6-/m0/s1	C8H16N2O3S2	RHJXZAWQBJGJJP-FQUWQITNSA-N	CSCCC\\C(SC[C@H](N)C(O)=O)=N\\O	252.35400		chebi:83822		kegg	C17242;	;formula	C8H16N2O3S2
chebi:121538				1-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethylamino]-3-phenylthiourea		C15H17N5O3S	DAEMVYJRGKQQES-UHFFFAOYSA-N	InChI=1S/C15H17N5O3S/c1-9(11-12(21)19(2)15(23)20(3)13(11)22)17-18-14(24)16-10-7-5-4-6-8-10/h4-8,17H,1-3H3,(H2,16,18,24)	347.394	CC(=C1C(=O)N(C(=O)N(C1=O)C)C)NNC(=S)NC2=CC=CC=C2				lincs	LSM-32981;	;formula	C15H17N5O3S
chebi:53267				poly(selenophene-2,5-diyl) macromolecule		poly(selenophene-2,5-diyl)	(C4H2Se)n	poly(selenophene)				formula	(C4H2Se)n
chebi:132747				N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyric acid		N-[15(S)-HPETE]-gamma-aminobutyric acid	4-{[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]amino}butanoic acid	N-[15(S)-HPETE]-gamma-aminobutanoic acid	421.571	N-15-(S)-HPETE-GABA	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoyl]-gamma-aminobutyric acid	C24H39NO5	C(CCC)C[C@@H](\\C=C\\C=C/C/C=C\\C/C=C\\CCCC(NCCCC(O)=O)=O)OO	MGNPEOZYWFYMNH-ORLNMRMGSA-N	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoic acid	InChI=1S/C24H39NO5/c1-2-3-13-17-22(30-29)18-14-11-9-7-5-4-6-8-10-12-15-19-23(26)25-21-16-20-24(27)28/h4-5,8-11,14,18,22,29H,2-3,6-7,12-13,15-17,19-21H2,1H3,(H,25,26)(H,27,28)/b5-4-,10-8-,11-9-,18-14+/t22-/m0/s1	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoyl]-gamma-aminobutanoic acid		chebi:61051	chebi:51569	chebi:29348		pmid	17493578;	;formula	C24H39NO5
chebi:100793				2-[(1R,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C20H20FNO7S	437.441	InChI=1S/C20H20FNO7S/c21-11-1-4-14(5-2-11)30(26,27)22-12-3-6-17-15(7-12)16-8-13(9-19(24)25)28-18(10-23)20(16)29-17/h1-7,13,16,18,20,22-23H,8-10H2,(H,24,25)/t13-,16-,18-,20+/m1/s1	BOKKRFULVUTARF-WGYMDGOUSA-N	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)O		chebi:35358		lincs	LSM-12167;	;formula	C20H20FNO7S
chebi:127520				1-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		HGWAOVZJNBZMAA-WZOHSFFVSA-N	InChI=1S/C27H38N4O6S/c1-18(2)28-27(34)29-22-11-12-24-21(13-22)14-26(33)31(20(4)17-32)15-19(3)25(37-24)16-30(5)38(35,36)23-9-7-6-8-10-23/h6-13,18-20,25,32H,14-17H2,1-5H3,(H2,28,29,34)/t19-,20+,25+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO	546.681	C27H38N4O6S		chebi:35358		lincs	LSM-39078;	;formula	C27H38N4O6S
chebi:38723				5-methoxy-1,3,4-thiadiazol-2(3H)-one		C3H4N2O2S	5-methoxy-1,3,4-thiadiazol-2(3H)-one	132.14214	InChI=1S/C3H4N2O2S/c1-7-3-5-4-2(6)8-3/h1H3,(H,4,6)	2-methoxy-5-oxo-Delta(2)-1,3,4-thiadiazoline	LRENRSMVTOWJKZ-UHFFFAOYSA-N	GS 12956	COc1n[nH]c(=O)s1	GS-12956				beilstein	509707;	;cas	17605-27-5;	;formula	C3H4N2O2S
chebi:31020				(+)-Sceletium A4		COc1ccc(cc1OC)[C@]12CCN(C)[C@H]1c1cccnc1CC2	(+)-Sceletium A4	InChI=1S/C20H24N2O2/c1-22-12-10-20(14-6-7-17(23-2)18(13-14)24-3)9-8-16-15(19(20)22)5-4-11-21-16/h4-7,11,13,19H,8-10,12H2,1-3H3/t19-,20-/m0/s1	324.418	C20H24N2O2	VDUITLSRHOBYKB-PMACEKPBSA-N				kegg	C12259;	;knapsack	C00027638;	;formula	C20H24N2O2
chebi:63592				maltose 1-phosphate		Malt1P	InChI=1S/C12H23O14P/c13-1-3-5(15)6(16)8(18)11(23-3)25-10-4(2-14)24-12(9(19)7(10)17)26-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1	VRKQBSISJQUWFI-QUYVBRFLSA-N	C12H23O14P	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	alpha-maltose 1-phosphate	422.27640	Maltose-1-phosphate	Maltose, 1-(dihydrogen phosphate)				cas	15896-49-8;	;reaxys	98434;	;formula	C12H23O14P;	;pmid	20507595	8476068
chebi:61869				N(6)-L-homocysteinyl-L-lysine		Nepsilon-L-Hcy-L-Lys	YPBBRHGQGCWAOR-YUMQZZPRSA-N	(2S)-2-amino-6-{[(2S)-2-amino-4-sulfanylbutanoyl]amino}hexanoic acid	N-homocysteinylated lysine	263.35700	N(6)-L-homocysteinyl-L-lysine	Nepsilon-Hcy-Lys	N[C@@H](CCCCNC(=O)[C@@H](N)CCS)C(O)=O	N(epsilon)-L-homocysteyl-L-lysine	C10H21N3O3S	InChI=1S/C10H21N3O3S/c11-7(4-6-17)9(14)13-5-2-1-3-8(12)10(15)16/h7-8,17H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8-/m0/s1		chebi:16232		pmid	15131313;	;formula	C10H21N3O3S
chebi:127645				N'-(2-aminophenyl)-N-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		InChI=1S/C34H49N5O5/c1-23-19-39(24(2)22-40)34(43)18-26-17-27(15-16-30(26)44-31(23)21-38(3)20-25-13-14-25)36-32(41)11-5-4-6-12-33(42)37-29-10-8-7-9-28(29)35/h7-10,15-17,23-25,31,40H,4-6,11-14,18-22,35H2,1-3H3,(H,36,41)(H,37,42)/t23-,24+,31-/m1/s1	607.785	GUMGJXGNMICTIG-ULPIOCOXSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO	C34H49N5O5				lincs	LSM-39202;	;formula	C34H49N5O5
chebi:89625				cis-4-Octenedioic acid		InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-2H,3-6H2,(H,9,10)(H,11,12)/b2-1-	(Z)-4-Octene-1,8-dioic acid	(Z)-4-Octene-1,8-dioate	(4Z)-oct-4-enedioic acid	cis-4-Octene-1,8-dioic acid	cis-4-Octenedioate	LQVYKEXVMZXOAH-UPHRSURJSA-N	cis-4-Octene-1,8-dioate	OC(CC/C=C\\CCC(O)=O)=O	172.179	C8H12O4		chebi:27208		cas	38561-68-1;	;hmdb	HMDB04982;	;pmid	2380628	2094705;	;formula	C8H12O4
chebi:66661				6-[1'-oxo-3'(R)-methoxy-butyl]-5,7-dimethoxy-2,2-dimethyl-2H-1-benzopyran		320.38020	CO[C@H](C)CC(=O)c1c(OC)cc2OC(C)(C)C=Cc2c1OC	C18H24O5	DPGWUIJYAVUNMD-LLVKDONJSA-N	(3R)-1-(5,7-dimethoxy-2,2-dimethyl-2H-chromen-6-yl)-3-methoxybutan-1-one	Mallotus benzopyran 2	InChI=1S/C18H24O5/c1-11(20-4)9-13(19)16-15(21-5)10-14-12(17(16)22-6)7-8-18(2,3)23-14/h7-8,10-11H,9H2,1-6H3/t11-/m1/s1		chebi:76224	chebi:35618		pmid	16276967;	;formula	C18H24O5
chebi:80731				Halichondrin B		1111.31340	InChI=1S/C60H86O19/c1-26-13-33-7-9-37-27(2)14-35(65-37)11-12-58-23-46-54(78-58)55-56(72-46)57(79-58)53-38(69-55)10-8-34(67-53)16-48(64)73-52-31(6)51-43(68-42(52)17-39(66-33)30(26)5)19-41-45(71-51)22-60(74-41)24-47-50(77-60)29(4)21-59(76-47)20-28(3)49-44(75-59)18-40(70-49)36(63)15-32(62)25-61/h26,28-29,31-47,49-57,61-63H,2,5,7-25H2,1,3-4,6H3/t26-,28+,29+,31+,32-,33+,34-,35+,36+,37+,38+,39-,40+,41-,42+,43+,44+,45-,46+,47+,49+,50+,51+,52-,53+,54+,55+,56-,57+,58+,59-,60+/m1/s1	C[C@H]1C[C@@]2(C[C@H](C)[C@@H]3O[C@@]4(C[C@H]5O[C@H]6[C@H](C)[C@H]7OC(=O)C[C@H]8CC[C@@H]9O[C@H]%10[C@H]%11O[C@@]%12(C[C@@H]%11O[C@H]%10[C@@H](O%12)[C@H]9O8)CC[C@H]8CC(=C)[C@H](CC[C@H]9C[C@@H](C)C(=C)[C@@H](C[C@@H]7O[C@H]6C[C@H]5O4)O9)O8)C[C@@H]3O2)O[C@H]2C[C@H](O[C@@H]12)[C@@H](O)C[C@@H](O)CO	C60H86O19	FXNFULJVOQMBCW-JWNPXFETSA-N				cas	103614-76-2;	;kegg	C16791;	;formula	C60H86O19
chebi:58782				D-dopachrome(1-)		C9H6NO4	InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p-1/t6-/m1/s1	VJNCICVKUHKIIV-ZCFIWIBFSA-M	[H][C@@]1(CC2=CC(=O)C(=O)C=C2N1)C([O-])=O	192.14820	D-dopachrome anion	(2R)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylate	D-dopachrome		chebi:33558		formula	C9H6NO4
chebi:111586				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		InChI=1S/C20H29N3O4/c1-12-10-23(13(2)11-24)20(26)15-5-4-6-16(22-19(25)14-7-8-14)18(15)27-17(12)9-21-3/h4-6,12-14,17,21,24H,7-11H2,1-3H3,(H,22,25)/t12-,13-,17-/m0/s1	375.463	C20H29N3O4	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@H]1CNC)[C@@H](C)CO	COTDYGDWXSSLGS-DCGLDWPTSA-N				lincs	LSM-23000;	;formula	C20H29N3O4
chebi:121289				3-ethyl-2-[(4-oxo-1H-quinazolin-2-yl)methylthio]-4-quinazolinone		YASNQFJBYHTGIZ-UHFFFAOYSA-N	InChI=1S/C19H16N4O2S/c1-2-23-18(25)13-8-4-6-10-15(13)21-19(23)26-11-16-20-14-9-5-3-7-12(14)17(24)22-16/h3-10H,2,11H2,1H3,(H,20,22,24)	CCN1C(=O)C2=CC=CC=C2N=C1SCC3=NC(=O)C4=CC=CC=C4N3	C19H16N4O2S	364.423				lincs	LSM-32732;	;formula	C19H16N4O2S
chebi:83698				(S)-sertaconazole(1+)		InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2/p+1/t19-/m1/s1	[H+].Clc1ccc([C@@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1	(S)-sertaconazole cation	C20H16Cl3N2OS	438.77700	JLGKQTAYUIMGRK-LJQANCHMSA-O				formula	C20H16Cl3N2OS
chebi:59755				alpha-amino fatty acid		a-amino fatty acids	alpha-amino FA	alpha-amino fatty acids	a-amino fatty acid		chebi:59650	chebi:83925		pmid	3279209;	;formula	
chebi:65479				tetrahydroswertianolin		COc1cc(O)c2c(c1)oc1[C@H](O)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1c2=O	FOVMRYXSQHNGSU-GSCMKZIOSA-N	440.39800	(1S,4R)-4,8-dihydroxy-6-methoxy-9-oxo-2,3,4,9-tetrahydro-1H-xanthen-1-yl beta-D-glucopyranoside	InChI=1S/C20H24O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h4-5,8,10,12,15,17-18,20-24,26-27H,2-3,6H2,1H3/t8-,10+,12-,15-,17+,18-,20-/m1/s1	C20H24O11		chebi:83231	chebi:35618	chebi:22798		pmid	10353265	9396160;	;formula	C20H24O11;	;reaxys	7731015
chebi:118239				1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]urea		InChI=1S/C22H27F2N3O5S/c1-14-3-2-4-17(11-14)33(30,31)27-19-8-6-16(32-21(19)13-28)9-10-25-22(29)26-20-12-15(23)5-7-18(20)24/h2-5,7,11-12,16,19,21,27-28H,6,8-10,13H2,1H3,(H2,25,26,29)/t16-,19-,21-/m1/s1	GELVUGAWQDMXAC-OZOXKJRCSA-N	CC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)NC3=C(C=CC(=C3)F)F	C22H27F2N3O5S	483.531				lincs	LSM-29688;	;formula	C22H27F2N3O5S
chebi:107153				N-butan-2-yl-4-[4-oxo-3-(phenylmethyl)-2-thiazolidinyl]benzamide		CCC(C)NC(=O)C1=CC=C(C=C1)C2N(C(=O)CS2)CC3=CC=CC=C3	368.494	C21H24N2O2S	WHJSBLHNPPKVKH-UHFFFAOYSA-N	InChI=1S/C21H24N2O2S/c1-3-15(2)22-20(25)17-9-11-18(12-10-17)21-23(19(24)14-26-21)13-16-7-5-4-6-8-16/h4-12,15,21H,3,13-14H2,1-2H3,(H,22,25)		chebi:22702		lincs	LSM-18507;	;formula	C21H24N2O2S
chebi:32860				valinium		1-carboxy-2-methylpropan-1-aminium	C5H12NO2	InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1	118.15432	H2val(+)	valinium	valine cation	KZSNJWFQEVHDMF-UHFFFAOYSA-O	CC(C)C([NH3+])C(O)=O				gmelin	1651060;	;formula	C5H12NO2
chebi:82024				Metosulam		418.25500	C14H13Cl2N5O4S	COc1cc(OC)n2nc(nc2n1)S(=O)(=O)Nc1c(Cl)ccc(C)c1Cl	VGHPMIFEKOFHHQ-UHFFFAOYSA-N	InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3		chebi:35358		kegg	C18867;	;formula	C14H13Cl2N5O4S
chebi:29554				Chlorobiphenyl-desleucyl-vancomycin		AAPHCFFPXJQKHX-XDMXBEBWSA-N	Chlorobiphenyl-desleucyl-vancomycin	1522.736	C72H71Cl3N8O23	C[C@@H]1O[C@H](C[C@](C)(NCc2ccc(cc2)-c2ccc(Cl)cc2)[C@@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(cc3Cl)[C@@H](O)[C@@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]3c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O)[C@@H]1NC(=O)[C@H](NC3=O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@H](NC1=O)C(O)=O	InChI=1S/C72H71Cl3N8O23/c1-28-64(93)72(2,78-26-29-3-5-30(6-4-29)31-7-12-36(73)13-8-31)25-51(101-28)105-63-61(92)60(91)49(27-84)104-71(63)106-62-47-20-35-21-48(62)103-46-16-11-34(19-41(46)75)59(90)57-69(98)82-56(70(99)100)39-22-37(85)23-44(87)52(39)38-17-32(9-14-43(38)86)54(67(96)83-57)81-68(97)55(35)80-65(94)42(24-50(76)88)79-66(95)53(77)58(89)33-10-15-45(102-47)40(74)18-33/h3-23,28,42,49,51,53-61,63-64,71,78,84-87,89-93H,24-27,77H2,1-2H3,(H2,76,88)(H,79,95)(H,80,94)(H,81,97)(H,82,98)(H,83,96)(H,99,100)/t28-,42-,49+,51-,53+,54+,55+,56-,57-,58+,59+,60+,61-,63+,64+,71-,72-/m0/s1				kegg	C12036;	;formula	C72H71Cl3N8O23
chebi:91897				4-[3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide		YTYYWJOOCWVVKJ-UHFFFAOYSA-N	InChI=1S/C21H18BrN3O2S/c22-17-8-4-7-16(13-17)21-14-20(15-5-2-1-3-6-15)24-25(21)18-9-11-19(12-10-18)28(23,26)27/h1-13,21H,14H2,(H2,23,26,27)	456.357	C1C(N(N=C1C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N)C4=CC(=CC=C4)Br	C21H18BrN3O2S		chebi:35358		lincs	LSM-1833;	;formula	C21H18BrN3O2S
chebi:58732				N-[(E)-4-ammoniobutylidene]propane-1,3-diaminium		[NH3+]CCC\\C=[NH+]\\CCC[NH3+]	InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/p+3/b10-6+	N-[(1E)-4-azaniumylbutylidene]propane-1,3-diaminium	YAVLYBVKPXLZEQ-UXBLZVDNSA-Q	C7H20N3	146.25380				formula	C7H20N3
chebi:121575				(3R)-3-(2-fluoro-5-methylphenyl)-7-phenyl-2-(phenylmethyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one		InChI=1S/C28H26FNO/c1-19-15-16-25(29)24(17-19)27-23-14-8-13-22(21-11-6-3-7-12-21)26(23)28(31)30(27)18-20-9-4-2-5-10-20/h2-12,14-17,22-23,26-27H,13,18H2,1H3/t22?,23?,26?,27-/m1/s1	CC1=CC(=C(C=C1)F)[C@H]2C3C=CCC(C3C(=O)N2CC4=CC=CC=C4)C5=CC=CC=C5	411.512	JKQUHEGFTUFCCP-RHMNNOFSSA-N	C28H26FNO				lincs	LSM-33018;	;formula	C28H26FNO
chebi:81849				Quinoclamin		C10H6ClNO2	OBLNWSCLAYSJJR-UHFFFAOYSA-N	207.61300	NC1=C(Cl)C(=O)c2ccccc2C1=O	InChI=1S/C10H6ClNO2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,12H2		chebi:132142		cas	2797-51-5;	;lincs	LSM-6261;	;kegg	C18584;	;formula	C10H6ClNO2
chebi:15662		chebi:276	chebi:10950		(2E)-2,6-dimethylocta-2,7-diene-1,6-diol		(6E)-8-hydroxylinalool	InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+	(E)-3,7-Dimethylocta-1,6-diene-3,8-diol	170.24872	(2E)-2,6-dimethylocta-2,7-diene-1,6-diol	C\\C(CO)=C/CCC(C)(O)C=C	C10H18O2	NSMIMJYEKVSYMT-RMKNXTFCSA-N				kegg	C04433;	;formula	C10H18O2
chebi:107864				LSM-19241		C21H22N2O3S	FPALGZOTQIOPFX-UHFFFAOYSA-N	382.478	CCOC(=O)C1CN2C(=O)C3=C(C4=CC=CC=C4CC35CCCC5)N=C2S1	InChI=1S/C21H22N2O3S/c1-2-26-19(25)15-12-23-18(24)16-17(22-20(23)27-15)14-8-4-3-7-13(14)11-21(16)9-5-6-10-21/h3-4,7-8,15H,2,5-6,9-12H2,1H3				lincs	LSM-19241;	;formula	C21H22N2O3S
chebi:2411				1-O-acetyl-alpha-maltose		CC(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	1-O-acetyl-4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose	alpha-D-glucopyranosyl-(1->4)-1-O-acetyl-alpha-D-glucopyranose	InChI=1S/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13+,14-/m1/s1	QBQSGZSHVKFNMZ-SASNSOKNSA-N	384.33316	C14H24O12		chebi:13714		formula	C14H24O12
chebi:118753				3-chloro-N-[(2R,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		InChI=1S/C16H25ClN2O6S2/c1-2-26(21,22)18-9-8-13-6-7-15(16(11-20)25-13)19-27(23,24)14-5-3-4-12(17)10-14/h3-5,10,13,15-16,18-20H,2,6-9,11H2,1H3/t13-,15+,16+/m1/s1	440.965	PCAWZXQDZTWTAN-KBMXLJTQSA-N	CCS(=O)(=O)NCC[C@H]1CC[C@@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC(=CC=C2)Cl	C16H25ClN2O6S2				lincs	LSM-30202;	;formula	C16H25ClN2O6S2
chebi:116919				5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid		DVSYKPQCIYNPSG-UHFFFAOYSA-N	InChI=1S/C14H9F3N4O3/c1-24-8-4-2-7(3-5-8)9-6-10(14(15,16)17)21-13(18-9)19-11(20-21)12(22)23/h2-6H,1H3,(H,22,23)	338.242	COC1=CC=C(C=C1)C2=NC3=NC(=NN3C(=C2)C(F)(F)F)C(=O)O	C14H9F3N4O3				lincs	LSM-28369;	;formula	C14H9F3N4O3
chebi:67582				Gaudichaudianic acid, (-rac)		rac-2-Methyl-8-(3-methyl-2-buten-1-yl)-2-(4-methyl-3-penten-1-yl)-2H-chromene-6-carboxylic acid	CC(C)=CCCC1(C)Oc2c(CC=C(C)C)cc(cc2C=C1)C(O)=O	340.45590	InChI=1S/C22H28O3/c1-15(2)7-6-11-22(5)12-10-18-14-19(21(23)24)13-17(20(18)25-22)9-8-16(3)4/h7-8,10,12-14H,6,9,11H2,1-5H3,(H,23,24)	TXHBNVYFCZMCPB-UHFFFAOYSA-N	C22H28O3				pmid	21506530;	;formula	C22H28O3
chebi:114023				(2S,3R)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C32H37N3O4/c1-22-18-35(23(2)21-36)32(38)29-16-26(11-10-24(3)37)17-33-31(29)39-30(22)20-34(4)19-25-12-14-28(15-13-25)27-8-6-5-7-9-27/h5-9,12-17,22-24,30,36-37H,18-21H2,1-4H3/t22-,23+,24+,30-/m1/s1	527.655	KSFWKEJSKQZBOG-DLWGQWRRSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	C32H37N3O4				lincs	LSM-25455;	;formula	C32H37N3O4
chebi:52439				cefmetazole(1-)		470.52600	(6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/p-1/t13-,15+/m1/s1	C15H16N7O5S3	[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C([O-])=O	6beta-{[(cyanomethyl)sulfanyl]acetamido}-6alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate	SNBUBQHDYVFSQF-HIFRSBDPSA-M		chebi:52440		beilstein	5406422;	;formula	C15H16N7O5S3
chebi:52191				oxazine-1 perchlorate		InChI=1S/C20H26N3O.ClHO4/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17;2-1(3,4)5/h9-14H,5-8H2,1-4H3;(H,2,3,4,5)/q+1;/p-1	[O-]Cl(=O)(=O)=O.CCN(CC)c1ccc2nc3ccc(cc3[o+]c2c1)N(CC)CC	PKZWDLHLOBYXKV-UHFFFAOYSA-M	Phenoxazin-5-ium, 3,7-bis(diethylamino)-, perchlorate (1:1)	C20H26ClN3O5	423.89100	3,7-bis(diethylamino)phenoxazin-5-ium perchlorate				cas	24796-94-9;	;formula	C20H26ClN3O5
chebi:76931				Ac-Asp-Glu(3-)		C11H13N2O8	OPVPGKGADVGKTG-BQBZGAKWSA-K	InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/p-3/t6-,7-/m0/s1	CC(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O	N-acetyl-L-aspartyl-L-glutamate	301.23120	(2S)-2-{[(2S)-2-acetamido-3-carboxylatopropanoyl]amino}pentanedioate				formula	C11H13N2O8
chebi:115794				1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		VMZAIKVTLMIHQJ-HYFFOGBASA-N	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C	440.536	InChI=1S/C24H32N4O4/c1-16-13-25-17(2)15-32-21-11-10-19(27-24(30)26-18-8-6-5-7-9-18)12-20(21)23(29)28(3)14-22(16)31-4/h5-12,16-17,22,25H,13-15H2,1-4H3,(H2,26,27,30)/t16-,17+,22-/m1/s1	C24H32N4O4		chebi:24995		lincs	LSM-27251;	;formula	C24H32N4O4
chebi:117814				N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		C30H45N3O6S	GPFIDTWNGXWRJK-OODISRMCSA-N	575.762	InChI=1S/C30H45N3O6S/c1-22-19-33(23(2)21-34)30(35)27-18-25(31(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-32(6)40(36,37)26-13-8-7-9-14-26/h7-9,13-16,18,22-24,29,34H,10-12,17,19-21H2,1-6H3/t22-,23-,24+,29-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-29263;	;formula	C30H45N3O6S
chebi:28993		chebi:10481	chebi:23305		cis-acetylacrylic acid		cis-4-oxopent-2-enoic acid	XGTKSWVCNVUVHG-IHWYPQMZSA-N	114.09930	InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2-	C5H6O3	(2Z)-4-oxopent-2-enoic acid	(Z)-acetylacrylic acid	CC(=O)\\C=C/C(O)=O		chebi:35950		um-bbd_compid	c0386;	;kegg	C07091;	;reaxys	1720880;	;formula	C5H6O3
chebi:106246				N-[[(4S,5R)-8-(4-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		501.597	CUOJNPIZUFXRHX-IXFSTUDKSA-N	C25H31N3O6S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO	InChI=1S/C25H31N3O6S/c1-17-13-28(18(2)15-29)35(31,32)24-10-9-21(20-7-5-19(12-26)6-8-20)11-22(24)34-23(17)14-27(3)25(30)16-33-4/h5-11,17-18,23,29H,13-16H2,1-4H3/t17-,18+,23-/m0/s1		chebi:18379		lincs	LSM-17607;	;formula	C25H31N3O6S
chebi:41803				2-[4-(aminomethyl)piperidin-1-yl]-N-(3-cyclohexyl-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl)acetamide		[H]N([H])C([H])([H])C1([H])C([H])([H])C([H])([H])N(C([H])([H])C(=O)N([H])c2c([H])c([H])c([H])c3-c4nn([H])c(c4C(=O)c23)C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H]	2-[4-(aminomethyl)piperidin-1-yl]-N-(3-cyclohexyl-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl)acetamide	421.53544	2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE	AITZHKQVQNLKHI-UHFFFAOYSA-N	C24H31N5O2	InChI=1S/C24H31N5O2/c25-13-15-9-11-29(12-10-15)14-19(30)26-18-8-4-7-17-20(18)24(31)21-22(27-28-23(17)21)16-5-2-1-3-6-16/h4,7-8,15-16H,1-3,5-6,9-14,25H2,(H,26,30)(H,27,28)				pdbechem	D31;	;formula	C24H31N5O2
chebi:116272				3-[2-[4-(4-chlorophenyl)sulfonyl-1-piperazinyl]-2-oxoethyl]-5-(2-methylpropyl)imidazolidine-2,4-dione		456.945	InChI=1S/C19H25ClN4O5S/c1-13(2)11-16-18(26)24(19(27)21-16)12-17(25)22-7-9-23(10-8-22)30(28,29)15-5-3-14(20)4-6-15/h3-6,13,16H,7-12H2,1-2H3,(H,21,27)	XJIIAAZPYVZDQY-UHFFFAOYSA-N	CC(C)CC1C(=O)N(C(=O)N1)CC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)Cl	C19H25ClN4O5S				lincs	LSM-27727;	;formula	C19H25ClN4O5S
chebi:115273				3-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C28H39N3O5/c1-7-13-31-16-19(2)26(35-6)17-30(4)28(33)24-12-11-22(15-25(24)36-18-20(31)3)29-27(32)21-9-8-10-23(14-21)34-5/h8-12,14-15,19-20,26H,7,13,16-18H2,1-6H3,(H,29,32)/t19-,20+,26-/m0/s1	PRIYVIVOOHHDTI-UNVFRBQDSA-N	CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)OC[C@H]1C)C)OC)C	C28H39N3O5	497.627		chebi:24995		lincs	LSM-26730;	;formula	C28H39N3O5
chebi:87706				dihydroxy mycolate		C82H161O4	UWUJGRILHQLZMR-UHFFFAOYSA-M	InChI=1S/C82H162O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-29-36-42-48-54-60-66-72-79(82(85)86)81(84)74-68-62-56-50-44-38-30-26-28-34-40-46-52-58-64-70-77-75-78(77)71-65-59-53-47-41-35-31-32-37-43-49-55-61-67-73-80(83)76(3)69-63-57-51-45-39-33-27-21-19-17-15-13-11-9-7-5-2/h76-81,83-84H,4-75H2,1-3H3,(H,85,86)/p-1	2-{1-hydroxy-18-[2-(17-hydroxy-18-methylhexatriacontyl)cyclopropyl]octadecyl}tetracosanoate	1211.156	C(CCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC		chebi:58955	chebi:59835	chebi:58950	chebi:25436		formula	C82H161O4
chebi:52032				diOC18(3) dye		3,3'-dioctadecyloxacarbocyanine perchlorate	DiOC18(3)	DiO	InChI=1S/C53H85N2O2.ClHO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-54-48-40-33-35-42-50(48)56-52(54)44-39-45-53-55(49-41-34-36-43-51(49)57-53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3,4)5/h33-36,39-45H,3-32,37-38,46-47H2,1-2H3;(H,2,3,4,5)/q+1;/p-1	Benzoxazolium, 3-octadecyl-2-[3-(3-octadecyl-2(3H)-benzoxazolylidene)-1-propenyl]-, perchlorate	881.70500	C53H85ClN2O6	GFZPJHFJZGRWMQ-UHFFFAOYSA-M	[O-]Cl(=O)(=O)=O.[H]C(=C([H])c1oc2ccccc2[n+]1CCCCCCCCCCCCCCCCCC)C([H])=C1Oc2ccccc2N1CCCCCCCCCCCCCCCCCC	3-octadecyl-2-[3-(3-octadecyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium perchlorate		chebi:37987		formula	C53H85ClN2O6
chebi:30815				moronic acid		UMYJVVZWBKIXQQ-QALSDZMNSA-N	[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CCC(C)(C)C=C21)C(O)=O	InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1	(4aS,6aR,6bR,8aR,12aR,12bR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-icosahydropicene-4a-carboxylic acid	C30H46O3	454.68444	3-oxoolean-18-en-28-oic acid				wikipedia	Moronic_acid;	;beilstein	2913336;	;formula	C30H46O3;	;lipid_maps_instance	LMPR0106150002;	;cas	6713-27-5;	;patent	JP9328426;	;pmid	11678650	11488459	10086989;	;reaxys	2913336
chebi:69435				4,4-dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-ol		4,4-dimethylfecosterol	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3	UEWBRSZKEWLYPN-IZSNWBDOSA-N	(5alpha)-4,4-dimethylergosta-8,24(28)-dien-3beta-ol	C30H50O	InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-12-13-24-22-11-14-26-28(5,6)27(31)16-18-30(26,8)25(22)15-17-29(23,24)7/h19,21,23-24,26-27,31H,3,9-18H2,1-2,4-8H3/t21-,23-,24+,26+,27+,29-,30-/m1/s1	426.71740		chebi:35348		pmid	21848266;	;formula	C30H50O;	;reaxys	5355066
chebi:123353				4-[(7,8-dihydro-6H-cyclopenta[4,5]thieno[1,2-c]pyrimidin-1-ylhydrazo)methylidene]-2-methoxy-1-cyclohexa-2,5-dienone		C17H16N4O2S	COC1=CC(=CNNC2=C3C4=C(CCC4)SC3=NC=N2)C=CC1=O	NEAGMIZFDRBMOH-UHFFFAOYSA-N	340.401	InChI=1S/C17H16N4O2S/c1-23-13-7-10(5-6-12(13)22)8-20-21-16-15-11-3-2-4-14(11)24-17(15)19-9-18-16/h5-9,20H,2-4H2,1H3,(H,18,19,21)				lincs	LSM-34796;	;formula	C17H16N4O2S
chebi:120580				acetic acid [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] ester		251.236	DPBCQZKMQQPPFF-UHFFFAOYSA-N	InChI=1S/C12H13NO5/c1-8(14)16-6-12(15)13-5-9-2-3-10-11(4-9)18-7-17-10/h2-4H,5-7H2,1H3,(H,13,15)	C12H13NO5	CC(=O)OCC(=O)NCC1=CC2=C(C=C1)OCO2				lincs	LSM-32023;	;formula	C12H13NO5
chebi:84480				5'-CGAAAGUCCGAUCGGCGUAAUGUCA-3' RNA fragment		Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3ccc(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3ccc(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3ccc(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)[C@H]2O)c(=O)n1	C-G-A-A-A-G-U-C-C-G-A-U-C-G-G-C-G-U-A-A-U-G-U-C-A	CpGpApApApGpUpCpCpGpApUpCpGpGpCpGpUpApApUpGpUpCpA	C239H297N98O174P25	8100.81170	InChI=1S/C239H297N98O174P25/c240-94-1-12-313(229(376)288-94)197-119(344)144(69(23-338)462-197)488-513(390,391)439-41-87-162(137(362)215(480-87)331-62-281-112-183(331)299-222(253)306-190(112)369)509-534(432,433)454-40-86-160(135(360)213(479-86)329-60-279-110-174(251)265-53-272-181(110)329)503-532(428,429)452-37-83-159(134(359)212(476-83)328-59-278-109-173(250)264-52-271-180(109)328)502-531(426,427)453-38-84-161(136(361)214(477-84)330-61-280-111-175(252)266-54-273-182(111)330)504-533(430,431)460-46-92-165(140(365)218(485-92)334-65-284-115-186(334)302-225(256)309-193(115)372)508-529(422,423)448-33-79-153(128(353)205(471-79)321-20-9-102(341)296-237(321)384)496-517(398,399)442-27-72-147(122(347)199(464-72)315-14-3-96(242)290-231(315)378)490-515(394,395)440-26-73-148(123(348)200(465-73)316-15-4-97(243)291-232(316)379)491-520(404,405)457-43-90-167(142(367)220(483-90)336-67-286-117-188(336)304-227(258)311-195(117)374)510-535(434,435)455-39-85-157(132(357)210(478-85)326-57-276-107-171(248)262-50-269-178(107)326)500-524(412,413)445-30-76-151(126(351)203(468-76)319-18-7-100(339)294-235(319)382)494-518(400,401)443-28-74-149(124(349)201(466-74)317-16-5-98(244)292-233(317)380)492-521(406,407)458-44-91-168(143(368)221(484-91)337-68-287-118-189(337)305-228(259)312-196(118)375)511-536(436,437)461-47-93-166(141(366)219(486-93)335-66-285-116-187(335)303-226(257)310-194(116)373)505-526(416,417)444-29-75-150(125(350)202(467-75)318-17-6-99(245)293-234(318)381)493-522(408,409)456-42-88-163(138(363)216(481-88)332-63-282-113-184(332)300-223(254)307-191(113)370)506-528(420,421)449-34-80-154(129(354)206(472-80)322-21-10-103(342)297-238(322)385)497-519(402,403)450-35-81-158(133(358)211(474-81)327-58-277-108-172(249)263-51-270-179(108)327)501-530(424,425)451-36-82-156(131(356)209(475-82)325-56-275-106-170(247)261-49-268-177(106)325)499-525(414,415)446-31-77-155(130(355)207(469-77)323-22-11-104(343)298-239(323)386)498-523(410,411)459-45-89-164(139(364)217(482-89)333-64-283-114-185(333)301-224(255)308-192(114)371)507-527(418,419)447-32-78-152(127(352)204(470-78)320-19-8-101(340)295-236(320)383)495-516(396,397)441-25-71-146(121(346)198(463-71)314-13-2-95(241)289-230(314)377)489-514(392,393)438-24-70-145(487-512(387,388)389)120(345)208(473-70)324-55-274-105-169(246)260-48-267-176(105)324/h1-22,48-93,119-168,197-221,338,344-368H,23-47H2,(H,390,391)(H,392,393)(H,394,395)(H,396,397)(H,398,399)(H,400,401)(H,402,403)(H,404,405)(H,406,407)(H,408,409)(H,410,411)(H,412,413)(H,414,415)(H,416,417)(H,418,419)(H,420,421)(H,422,423)(H,424,425)(H,426,427)(H,428,429)(H,430,431)(H,432,433)(H,434,435)(H,436,437)(H2,240,288,376)(H2,241,289,377)(H2,242,290,378)(H2,243,291,379)(H2,244,292,380)(H2,245,293,381)(H2,246,260,267)(H2,247,261,268)(H2,248,262,269)(H2,249,263,270)(H2,250,264,271)(H2,251,265,272)(H2,252,266,273)(H,294,339,382)(H,295,340,383)(H,296,341,384)(H,297,342,385)(H,298,343,386)(H2,387,388,389)(H3,253,299,306,369)(H3,254,300,307,370)(H3,255,301,308,371)(H3,256,302,309,372)(H3,257,303,310,373)(H3,258,304,311,374)(H3,259,305,312,375)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-/m1/s1	VDESFECUKTZTQC-IJPYZMFASA-N				pmid	12022352;	;formula	C239H297N98O174P25
chebi:106171				LSM-17532		NLMWZCLTQNAKQL-LLGFUMIMSA-N	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO	C23H30N4O5S	474.575	InChI=1S/C23H30N4O5S/c1-5-6-18-7-8-22-20(11-18)32-21(14-26(4)23(29)19-12-24-9-10-25-19)16(2)13-27(17(3)15-28)33(22,30)31/h5-12,16-17,21,28H,13-15H2,1-4H3/t16-,17+,21-/m1/s1		chebi:37622		lincs	LSM-17532;	;formula	C23H30N4O5S
chebi:93447				(4-chlorophenyl)-[1-(4-thieno[2,3-d]pyrimidinyl)-4-piperidinyl]methanone		LWWVHWRAHXDBTP-UHFFFAOYSA-N	357.859	C1CN(CCC1C(=O)C2=CC=C(C=C2)Cl)C3=C4C=CSC4=NC=N3	InChI=1S/C18H16ClN3OS/c19-14-3-1-12(2-4-14)16(23)13-5-8-22(9-6-13)17-15-7-10-24-18(15)21-11-20-17/h1-4,7,10-11,13H,5-6,8-9H2	C18H16ClN3OS		chebi:76224		lincs	LSM-3855;	;formula	C18H16ClN3OS
chebi:6658				Mallotusinic acid		IHHYLDUUGFQCFR-PDRZNIRRSA-N	C48H32O32	Mallotusinic acid	InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)48(72)47(70,71)26(13)25-11(44(68)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)12-6-20(74-35-14(40(63)64)5-18(52)29(57)34(35)62)31(59)33(61)24(12)23-10(43(67)77-38)3-17(51)28(56)32(23)60/h1-7,21,26,36,38-39,46,49-53,55-62,70-72H,8H2,(H,63,64)/t21-,26+,36-,38+,39-,46+,48+/m1/s1	OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(O)c(O)c(O)cc1C(=O)O[C@H]1[C@@H]3OC(=O)C4=CC(=O)[C@]5(O)Oc6c(O)c(O)cc(c6[C@H]4C5(O)O)C(=O)O[C@H]1[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O[C@@H]3COC2=O	1120.750				cas	66421-47-4;	;kegg	C10235;	;knapsack	C00002931;	;formula	C48H32O32
chebi:129545				1-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone		C23H28N2O2	CC(=O)N1CCCCN2[C@@H](C1)[C@@H]([C@@H]2CO)C3=CC=C(C=C3)C4=CC=CC=C4	364.481	InChI=1S/C23H28N2O2/c1-17(27)24-13-5-6-14-25-21(15-24)23(22(25)16-26)20-11-9-19(10-12-20)18-7-3-2-4-8-18/h2-4,7-12,21-23,26H,5-6,13-16H2,1H3/t21-,22-,23-/m0/s1	UOXJBICYQMZMNX-VABKMULXSA-N				lincs	LSM-41096;	;formula	C23H28N2O2
chebi:89990				PC(P-16:0/20:4(8Z,11Z,14Z,17Z))		PC(36:4)	Phosphatidylcholine(16:0/20:4)	GPCho(16:0/20:4w3)	Lecithin	InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,36,39,43H,6-7,9,11-13,15,17-19,21,23,26-35,37-38,40-42H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,39-36-/t43-/m1/s1	PC(16:0/20:4w3)	GPCho(16:0/20:4)	Phosphatidylcholine(36:4)	Phosphatidylcholine(16:0/20:4w3)	766.084	Phosphatidylcholine(16:0/20:4n3)	C44H80NO7P	(2-{[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC aa C36:4	PC(16:0/20:4)	GPCho(16:0/20:4n3)	GPCho(36:4)	1-(1-Enyl-palmitoyl)-2-eicsoic acid	PC(16:0/20:4n3)	1-(1-Enyl-palmitoyl)-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine	1-(1-Enyl-palmitoyl)-2-eicsoate	C([C@@](CO/C=C\\CCCCCCCCCCCCCC)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	FYYVVICAMXUASI-YEHIGFSXSA-N		chebi:36313		hmdb	HMDB11221;	;pmid	24023812;	;formula	C44H80NO7P
chebi:121574				N-(5-methyl-3-isoxazolyl)-1,3-benzodioxole-5-carboxamide		246.219	C12H10N2O4	OXODSZPOYQHMPS-UHFFFAOYSA-N	InChI=1S/C12H10N2O4/c1-7-4-11(14-18-7)13-12(15)8-2-3-9-10(5-8)17-6-16-9/h2-5H,6H2,1H3,(H,13,14,15)	CC1=CC(=NO1)NC(=O)C2=CC3=C(C=C2)OCO3				lincs	LSM-33017;	;formula	C12H10N2O4
chebi:16513		chebi:26851	chebi:19646	chebi:1163	chebi:5808		hydroxymalonic acid		InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)	C3H4O5	OC(C(O)=O)C(O)=O	2-Tartronic acid	ROBFUDYVXSDBQM-UHFFFAOYSA-N	2-hydroxypropanedioic acid	2-Hydroxymalonate	120.06086	Hydroxymalonic acid	2-Hydroxymalonic acid	hydroxypropanedioic acid	Tartronic acid		chebi:35692		wikipedia	Hydroxymalonic_acid;	;cas	80-69-3;	;pdbechem	TTN;	;kegg	C02287	C02500;	;hmdb	HMDB35227;	;gmelin	82430;	;formula	C3H4O5;	;beilstein	1209791;	;reaxys	1209791;	;pmid	17889996	14039995
chebi:96915				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO	InChI=1S/C23H35N5O5S/c1-17-7-9-21(10-8-17)34(31,32)26(4)14-22-18(2)13-27(19(3)15-29)23(30)6-5-11-28-20(16-33-22)12-24-25-28/h7-10,12,18-19,22,29H,5-6,11,13-16H2,1-4H3/t18-,19-,22+/m1/s1	PBQVTRJHSYIUGU-KNKQGSTJSA-N	C23H35N5O5S	493.621		chebi:24995		lincs	LSM-8294;	;formula	C23H35N5O5S
chebi:75720				kaempferol O-glucuronide		kaempferol glucosiduronic acids	kaempferol O-glucuronides	kaempferol glucosiduronic acid		chebi:24302		formula	
chebi:127628				N-[(3R,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		601.799	C32H47N3O6S	InChI=1S/C32H47N3O6S/c1-23-19-35(24(2)22-36)32(37)29-18-27(33-42(38,39)28-11-6-5-7-12-28)15-16-30(29)41-25(3)10-8-9-17-40-31(23)21-34(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,33,36H,8-10,13-14,17,19-22H2,1-4H3/t23-,24+,25+,31+/m0/s1	BVXYTNIWYSYKAL-DTTPJGKXSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4		chebi:24995		lincs	LSM-39185;	;formula	C32H47N3O6S
chebi:110575				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C	InChI=1S/C23H34N4O5S2/c1-6-34(29,30)25-18-7-8-20-19(11-18)23(28)26(4)13-21(31-5)16(2)12-27(17(3)15-32-20)14-22-24-9-10-33-22/h7-11,16-17,21,25H,6,12-15H2,1-5H3/t16-,17+,21+/m0/s1	510.673	C23H34N4O5S2	NVAZGCBIIWIDIP-CSODHUTKSA-N		chebi:24995		lincs	LSM-22020;	;formula	C23H34N4O5S2
chebi:110178				2-acetamido-3-(4-hydroxyphenyl)propanoic acid ethyl ester		InChI=1S/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)	CCOC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C	SKAWDTAMLOJQNK-UHFFFAOYSA-N	C13H17NO4	251.279				lincs	LSM-21617;	;formula	C13H17NO4
chebi:4470				dextromethorphan		MKXZASYAUGDDCJ-CGTJXYLNSA-N	delta-Methorphan	Dextromethorphan	3-methoxy-17-methylmorphinan	[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2Cc2ccc(OC)cc12	271.39724	InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m0/s1	d-Methorphan	C18H25NO	DXM		chebi:35618		wikipedia	Dextromethorphan;	;kegg	D03742	C06947;	;hmdb	HMDB01920;	;formula	C18H25NO;	;cas	125-71-3;	;drugbank	DB00514;	;pmid	24269965	17461892	18198471;	;reaxys	88549
chebi:101269				LSM-12636		CN1C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N(CC4(CCCCC4)CC1=O)C)C#N)OC	NNLRSZHLKPFWRY-NHTMILBNSA-N	InChI=1S/C28H39N3O5/c1-30-18-24-23(34-3)11-10-21(36-24)12-15-35-26-20(17-29)8-7-9-22(26)27(33)31(2)19-28(16-25(30)32)13-5-4-6-14-28/h7-9,21,23-24H,4-6,10-16,18-19H2,1-3H3/t21-,23+,24+/m1/s1	C28H39N3O5	497.627		chebi:35618		lincs	LSM-12636;	;formula	C28H39N3O5
chebi:62855				(-)-beta-elemene		beta-Elemen	2,4-Diisopropenyl-1-methyl-1-vinylcyclohexane	(1S,2S,4R)-1-ethenyl-1-methyl-2,4-di(prop-1-en-2-yl)cyclohexane	OPFTUNCRGUEPRZ-QLFBSQMISA-N	204.35110	(-)-beta-Elemene	(1S,2S,4R)-2,4-diisopropenyl-1-methyl-1-vinylcyclohexane	CC(=C)[C@@H]1CC[C@@](C)(C=C)[C@@H](C1)C(C)=C	(1S,2S,4R)-1-methyl-2,4-di(prop-1-en-2-yl)-1-vinylcyclohexane	InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1	Levo-beta-elemene	beta-elemene	(1S,2S,4R)-(-)-1-methyl-1-vinyl-2,4-diisopropenylcyclohexane	C15H24				cas	515-13-9	33880-83-0;	;kegg	C17094;	;reaxys	2207781;	;formula	C15H24;	;pmid	12058328	15868412	19128976	21246417	15868411
chebi:127302				(6R,7S,8S)-N-(2-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(3-pyridinyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C25H23FN4O3/c26-19-5-1-2-6-20(19)28-25(33)29-13-21-24(22(15-31)30(21)23(32)14-29)17-9-7-16(8-10-17)18-4-3-11-27-12-18/h1-12,21-22,24,31H,13-15H2,(H,28,33)/t21-,22+,24-/m0/s1	C25H23FN4O3	DYGXIGZWPPRTRB-ZDXQCDESSA-N	446.474	C1[C@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)NC3=CC=CC=C3F)CO)C4=CC=C(C=C4)C5=CN=CC=C5				lincs	LSM-38862;	;formula	C25H23FN4O3
chebi:106760				4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	InChI=1S/C33H46F3N3O5/c1-23-19-39(24(2)22-40)32(42)28-18-27(37-31(41)15-16-33(34,35)36)13-14-29(28)44-25(3)10-8-9-17-43-30(23)21-38(4)20-26-11-6-5-7-12-26/h5-7,11-14,18,23-25,30,40H,8-10,15-17,19-22H2,1-4H3,(H,37,41)/t23-,24-,25-,30-/m1/s1	OMPYFAIFRLVIFJ-SFOWLQBLSA-N	621.732	C33H46F3N3O5		chebi:24995		lincs	LSM-18115;	;formula	C33H46F3N3O5
chebi:19218				2',3'-cyclic pyrimidine nucleotide		2',3'-cyclic pyrimidine nucleotides		chebi:18271		formula	
chebi:4027				cyclophosphamide		N,N-bis(2-chloroethyl)tetrahydro-2H-1,3,2-oxazaphosphorin-2-amine 2-oxide	261.08544	InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)	2-[Bis(2-chloroethylamino)]-tetrahydro-2H-1,3,2-oxazaphosphorine-2-oxide	C7H15Cl2N2O2P	CMSMOCZEIVJLDB-UHFFFAOYSA-N	ClCCN(CCCl)P1(=O)NCCCO1	Bis(2-chloroethyl)phosphoramide cyclic propanolamide ester	N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide	(RS)-Cyclophosphamide	Cyclophosphamide anhydrous	(+-)-Cyclophosphamide				wikipedia	Cyclophosphamide;	;beilstein	11744;	;lincs	LSM-4961;	;kegg	C07888	D07760;	;hmdb	HMDB14672;	;formula	C7H15Cl2N2O2P;	;cas	50-18-0;	;drugbank	DB00531;	;reaxys	11744;	;pmid	7850793	15711186
chebi:79732				2-Chloro-4-methylphenol		AQJFATAFTQCRGC-UHFFFAOYSA-N	Cc1ccc(O)c(Cl)c1	C7H7ClO	142.58300	InChI=1S/C7H7ClO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3	2-Chloro-p-cresol				cas	6640-27-3;	;kegg	C15220;	;formula	C7H7ClO
chebi:67302				23-epivepaol		Isovepaol	dimethyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-10-(acetyloxy)-3,5-dihydroxy-4-[(1aR,2S,3aR,5R,6aS,7S,7aS)-6a-hydroxy-5-methoxy-7a-methylhexahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate	HAIAPLNAMFKNPR-QYMXIDFGSA-N	752.75610	InChI=1S/C36H48O17/c1-9-15(2)25(39)50-18-11-19(49-16(3)37)33(27(40)45-7)13-47-22-23(33)32(18)14-48-35(43,28(41)46-8)26(32)30(4,24(22)38)36-20-10-17(31(36,5)53-36)34(42)12-21(44-6)52-29(34)51-20/h9,17-24,26,29,38,42-43H,10-14H2,1-8H3/b15-9+/t17-,18+,19-,20+,21-,22-,23-,24-,26+,29-,30-,31+,32+,33+,34+,35+,36+/m1/s1	CO[C@H]1C[C@@]2(O)[C@@H](O1)O[C@H]1C[C@@H]2[C@]2(C)O[C@]12[C@@]1(C)[C@@H]2[C@](O)(OC[C@]22[C@H]3[C@@H](OC[C@@]3([C@@H](C[C@@H]2OC(=O)C(\\C)=C\\C)OC(C)=O)C(=O)OC)[C@H]1O)C(=O)OC	C36H48O17		chebi:35681	chebi:25248	chebi:32955	chebi:47622	chebi:26878		pmid	21381696;	;formula	C36H48O17;	;reaxys	11303121
chebi:96753				(8R,9R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C23H41N5O3	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3CCCCC3)[C@@H](C)CO	InChI=1S/C23H41N5O3/c1-18-13-27(19(2)16-29)23(30)10-7-11-28-21(12-24-25-28)17-31-22(18)15-26(3)14-20-8-5-4-6-9-20/h12,18-20,22,29H,4-11,13-17H2,1-3H3/t18-,19+,22+/m1/s1	OPQMCYKWZYLZJV-DXIQSLLYSA-N	435.604		chebi:24995		lincs	LSM-8132;	;formula	C23H41N5O3
chebi:82658				N-benzyl-N-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide		DFD-VI-15	ANTPCIKREGVPQT-UHFFFAOYSA-N	N-benzyl-N-methyl-2-(3-oxo-1,2-benzothiazol-2(3H)-yl)acetamide	CN(Cc1ccccc1)C(=O)Cn1sc2ccccc2c1=O	312.38600	InChI=1S/C17H16N2O2S/c1-18(11-13-7-3-2-4-8-13)16(20)12-19-17(21)14-9-5-6-10-15(14)22-19/h2-10H,11-12H2,1H3	C17H16N2O2S		chebi:24995	chebi:29347		reaxys	21847747;	;formula	C17H16N2O2S;	;pmid	22687516
chebi:94467				(1R,3S)-3-(3,4-dichlorophenyl)-N-methyl-2,3-dihydro-1H-inden-1-amine		InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/t13-,16+/m0/s1	292.203	CN[C@@H]1C[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl	C16H15Cl2N	SVFXPTLYMIXFRX-XJKSGUPXSA-N				lincs	LSM-5209;	;formula	C16H15Cl2N
chebi:124136				1-[[(2R,3R)-8-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		601.116	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO	C29H33ClN4O6S	InChI=1S/C29H33ClN4O6S/c1-19-16-34(20(2)18-35)28(36)25-15-23(32-41(38,39)24-12-9-21(30)10-13-24)11-14-26(25)40-27(19)17-33(3)29(37)31-22-7-5-4-6-8-22/h4-15,19-20,27,32,35H,16-18H2,1-3H3,(H,31,37)/t19-,20-,27+/m1/s1	JEFIXRBRGXHONI-DVHCVUMVSA-N		chebi:35358		lincs	LSM-35578;	;formula	C29H33ClN4O6S
chebi:112713				N-(1,3-benzodioxol-5-yl)-6-methyl-2-(2-pyridinyl)-4-quinolinecarboxamide		CC1=CC2=C(C=C1)N=C(C=C2C(=O)NC3=CC4=C(C=C3)OCO4)C5=CC=CC=N5	SJBFKBQILMSIGJ-UHFFFAOYSA-N	InChI=1S/C23H17N3O3/c1-14-5-7-18-16(10-14)17(12-20(26-18)19-4-2-3-9-24-19)23(27)25-15-6-8-21-22(11-15)29-13-28-21/h2-12H,13H2,1H3,(H,25,27)	383.400	C23H17N3O3				lincs	LSM-24123;	;formula	C23H17N3O3
chebi:83883				torvanol A hydrogen sulfate		C20H20O10S	rel-(2E)-3-{4-hydroxy-3-methoxy-5-[(3R,4S)-6-methoxy-4-(sulfooxy)-3,4-dihydro-2H-chromen-3-yl]phenyl}prop-2-enoic acid	InChI=1S/C20H20O10S/c1-27-12-4-5-16-14(9-12)20(30-31(24,25)26)15(10-29-16)13-7-11(3-6-18(21)22)8-17(28-2)19(13)23/h3-9,15,20,23H,10H2,1-2H3,(H,21,22)(H,24,25,26)/b6-3+/t15-,20+/m0/s1	XKGLTSPFQHSIDD-HKYAKFGFSA-N	COc1ccc2OC[C@H]([C@H](OS(O)(=O)=O)c2c1)c1cc(\\C=C\\C(O)=O)cc(OC)c1O	452.43200		chebi:25704	chebi:77002	chebi:79020	chebi:26819		formula	C20H20O10S
chebi:86421				2-nitrophenols				chebi:39362		
chebi:125345				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-thiazolyl)acetamide		C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@@H]1CC(=O)NC5=NC=CS5	InChI=1S/C27H31N3O5S/c31-20-16-30(15-19-6-8-22(9-7-19)34-21-4-2-1-3-5-21)24-11-10-23(35-25(24)18-33-17-20)14-26(32)29-27-28-12-13-36-27/h1-9,12-13,20,23-25,31H,10-11,14-18H2,(H,28,29,32)/t20-,23+,24-,25+/m1/s1	HOVDDXWDVMUCEB-YFJHUXEUSA-N	C27H31N3O5S	509.619		chebi:35618		lincs	LSM-36817;	;formula	C27H31N3O5S
chebi:133545				S-methylcysteine zwitterion		C4H9NO2S	135.186	(2R)-2-azaniumyl-3-(methylsulfanyl)propanoate	IDIDJDIHTAOVLG-VKHMYHEASA-N	[C@H](CSC)(C([O-])=O)[NH3+]	InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1	methylcysteine zwitterion	S-methyl-L-cysteine zwitterion		chebi:59869		formula	C4H9NO2S
chebi:69378				hermannioside B		WNEKTAXRNDLFBT-UOFFBVERSA-N	InChI=1S/C32H38O18/c1-10-19(36)23(40)25(42)30(45-10)47-14-7-15(34)18-17(8-14)48-27(12-3-5-13(33)6-4-12)28(22(18)39)49-32-29(21(38)16(35)9-44-32)50-31-26(43)24(41)20(37)11(2)46-31/h3-8,10-11,16,19-21,23-26,29-38,40-43H,9H2,1-2H3/t10-,11-,16-,19-,20-,21-,23+,24+,25+,26+,29+,30-,31-,32-/m0/s1	kaempferol 3-O-[alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside]-7-O-alpha-L-rhamnopyranoside	C32H38O18	3-{[2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-deoxy-alpha-L-mannopyranoside	C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)cc3)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	710.63330		chebi:27848	chebi:37782		reaxys	21897854;	;formula	C32H38O18;	;pmid	21861458
chebi:55309				poly(2,5-furylene vinylene) macromolecule		PFV	poly(2,5-furylene vinylene)	poly(furylenevinylene)	poly(furan-2,5-diylethene-1,2-diyl)	poly(furylene vinylene)	(C6H4O)n				formula	(C6H4O)n
chebi:34133				11-Keto-testosterone		WTPMRQZHJLJSBO-XQALERBDSA-N	17beta-Hydroxyandrost-4-ene-3,11-dione	11-Keto-testosterone	302.409	C19H26O3	InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O				cas	564-35-2;	;kegg	C14256;	;formula	C19H26O3
chebi:68619				beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->6)]-alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp		TZCGZHVIEHDVLW-QVBRSFCTSA-N	Galbeta1-3(Neu5Acalpha2-6)GlcNAcbeta1-4Galbeta1-4Glcbeta	998.88420	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	Neu5Acalpha2-6(Galbeta1-3)GlcNAcbeta1-4Galbeta1-4Glcbeta	C37H62N2O29	N-acetyl-alpha-neuraminosyl-(2->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose	Neu5Aca2-6(Galb1-3)GlcNAcb1-4Galb1-4Glcb	beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-alpha-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc	InChI=1S/C37H62N2O29/c1-9(44)38-17-11(46)3-37(36(58)59,68-31(17)19(48)12(47)4-40)60-8-16-21(50)30(67-34-26(55)22(51)20(49)13(5-41)62-34)18(39-10(2)45)33(64-16)65-29-15(7-43)63-35(27(56)24(29)53)66-28-14(6-42)61-32(57)25(54)23(28)52/h11-35,40-43,46-57H,3-8H2,1-2H3,(H,38,44)(H,39,45)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,37+/m0/s1				pmid	19443021	25568069;	;formula	C37H62N2O29
chebi:124021				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	C26H35N3O7S	533.639	HVHFORLLVALCCX-RPPIVITFSA-N	InChI=1S/C26H35N3O7S/c1-17-12-29(18(2)15-30)26(31)11-20-10-21(27-37(4,32)33)6-8-22(20)36-25(17)14-28(3)13-19-5-7-23-24(9-19)35-16-34-23/h5-10,17-18,25,27,30H,11-16H2,1-4H3/t17-,18-,25-/m0/s1		chebi:35358		lincs	LSM-35463;	;formula	C26H35N3O7S
chebi:18238		chebi:1491	chebi:11784	chebi:20002		3-demethylubiquinone-9		781.19990	3-Demethylubiquinone-9	2-hydroxy-3-methoxy-6-methyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione	YFPCPZJYSKOLNK-NSCWJZNLSA-N	InChI=1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+	COC1=C(O)C(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O	C53H80O4		chebi:16389	chebi:67273		beilstein	2688842;	;kegg	C03226;	;formula	C53H80O4
chebi:120674				6-acetyl-5-(2-methoxyphenyl)-7-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-thiazolo[3,2-a]pyrimidin-3-one		ZBJSDSFOFZMHBX-UHFFFAOYSA-N	InChI=1S/C26H26N2O6S/c1-14-22(15(2)29)23(17-9-7-8-10-18(17)31-3)28-25(30)21(35-26(28)27-14)13-16-11-19(32-4)24(34-6)20(12-16)33-5/h7-13,23H,1-6H3	494.562	C26H26N2O6S	CC1=C(C(N2C(=O)C(=CC3=CC(=C(C(=C3)OC)OC)OC)SC2=N1)C4=CC=CC=C4OC)C(=O)C		chebi:51683		lincs	LSM-32116;	;formula	C26H26N2O6S
chebi:106793				4-chloro-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		582.154	InChI=1S/C28H40ClN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20-,21-,27+/m0/s1	C28H40ClN3O6S	WPSSTONNMATWEF-MSZUUUALSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-18148;	;formula	C28H40ClN3O6S
chebi:128340				4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	InChI=1S/C33H37F3N4O6/c1-20-16-40(21(2)19-41)30(42)15-24-14-27(38-32(45)37-26-10-8-25(9-11-26)33(34,35)36)12-13-28(24)46-29(20)18-39(3)17-22-4-6-23(7-5-22)31(43)44/h4-14,20-21,29,41H,15-19H2,1-3H3,(H,43,44)(H2,37,38,45)/t20-,21+,29+/m0/s1	SKCLKWXALHCSPG-BNJCFXFUSA-N	642.667	C33H37F3N4O6				lincs	LSM-39895;	;formula	C33H37F3N4O6
chebi:96663				(2R)-2-[(4R,5R)-8-(2-fluorophenyl)-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		JEPVQKOMBMDDOB-KYTVRQNUSA-N	C27H32FN3O4S	513.626	InChI=1S/C27H32FN3O4S/c1-19-15-31(20(2)18-32)36(33,34)27-11-10-22(23-8-4-5-9-24(23)28)13-25(27)35-26(19)17-30(3)16-21-7-6-12-29-14-21/h4-14,19-20,26,32H,15-18H2,1-3H3/t19-,20-,26+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO				lincs	LSM-8042;	;formula	C27H32FN3O4S
chebi:63768				1-stearoyl-2-palmitoyl-3-alpha-D-galactosyl-sn-glycerol		(2S)-3-(alpha-D-galactopyranosyloxy)-2-(palmitoyloxy)propyl stearate	759.10520	3-O-alpha-D-Galp-2-O-Pal-1-O-Ste-sn-GRO	(2S)-3-(alpha-D-galactopyranosyloxy)-2-(hexadecanoyloxy)propyl octadecanoate	InChI=1S/C43H82O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h36-37,40-44,47-49H,3-35H2,1-2H3/t36-,37-,40+,41+,42-,43+/m1/s1	1-octadecanoyl-2-hexadecanoyl-3-alpha-D-galactosyl-sn-glycerol	C43H82O10	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	1-O-octadecanoyl-2-O-hexadecanoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol	ZCXQDNWIQSAJIR-GPFHXOFOSA-N	1-O-octadecanoyl-2-O-hexadecanoyl-3-O-(alpha-D-galactosyl)-sn-glycerol	1-O-stearoyl-2-O-palmitoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol	1-O-stearoyl-2-O-palmitoyl-3-O-(alpha-D-galactosyl)-sn-glycerol		chebi:63751		reaxys	21669291;	;formula	C43H82O10;	;pmid	21601180
chebi:120224				2-[(2R,3S,6R)-3-[[(cyclopentylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide		COCCNC(=O)C[C@@H]1C=C[C@@H]([C@@H](O1)CO)NC(=O)NC2CCCC2	C17H29N3O5	InChI=1S/C17H29N3O5/c1-24-9-8-18-16(22)10-13-6-7-14(15(11-21)25-13)20-17(23)19-12-4-2-3-5-12/h6-7,12-15,21H,2-5,8-11H2,1H3,(H,18,22)(H2,19,20,23)/t13-,14-,15-/m0/s1	PYHXZAPBOUOXMO-KKUMJFAQSA-N	355.430				lincs	LSM-31667;	;formula	C17H29N3O5
chebi:691037				desoximetasone		desoxymethasone	desoximetasona	(11beta,16alpha)-9-fluoro-11,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione	9alpha-fluoro-16alpha-methyl-Delta(1)-corticosterone	376.46170	desoximetasonum	[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	desoximetasone	C22H29FO4	InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1	9-fluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione	VWVSBHGCDBMOOT-IIEHVVJPSA-N		chebi:77166	chebi:36885		wikipedia	Desoximetasone;	;cas	382-67-2;	;kegg	D03697;	;formula	C22H29FO4;	;drugbank	DB00547;	;beilstein	2228097;	;patent	BE314196	US3099654	FR1296544	US3232839
chebi:127319				(1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(2-pyridinylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		543.633	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)CC5=CC=CC=N5)C(=O)NC6=CC=C(C=C6)F)CO	YBJTXZWXSHDTAL-MHZLTWQESA-N	InChI=1S/C31H34FN5O3/c1-35-26-17-24(40-2)10-11-25(26)28-29(35)27(19-38)37(30(39)34-22-8-6-21(32)7-9-22)20-31(28)12-15-36(16-13-31)18-23-5-3-4-14-33-23/h3-11,14,17,27,38H,12-13,15-16,18-20H2,1-2H3,(H,34,39)/t27-/m0/s1	C31H34FN5O3				lincs	LSM-38878;	;formula	C31H34FN5O3
chebi:69868				ajugaciliatin G		ROPQJIBJNYFSAT-ILXDFJSXSA-N	C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]3[C@@H](CC[C@]2(O)CO)O[C@H](C[C@@]13C)C1=CC(=O)OC1	[(2R,3aS,4R,6S,6aR,7R,9aR,9bR)-6-(acetyloxy)-7-hydroxy-7-(hydroxymethyl)-3a,4-dimethyl-2-(5-oxo-2,5-dihydrofuran-3-yl)decahydronaphtho[1,8-bc]pyran-6a(4H)-yl]methyl acetate	C24H34O9	(12R)-6alpha,19-diacetoxy-1beta,12-epoxy-4alpha,18-dihydroxyneo-clerod-13-en-15,16-olide	InChI=1S/C24H34O9/c1-13-7-19(32-15(3)27)24(12-31-14(2)26)21-17(5-6-23(24,29)11-25)33-18(9-22(13,21)4)16-8-20(28)30-10-16/h8,13,17-19,21,25,29H,5-7,9-12H2,1-4H3/t13-,17-,18-,19+,21-,22+,23+,24-/m1/s1	466.52140		chebi:49193	chebi:47622	chebi:50523		pmid	21682262;	;formula	C24H34O9;	;reaxys	21728540
chebi:123067				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6	526.624	C32H34N2O5	DTKVBNZNKFXGOR-YRSCAGJNSA-N	InChI=1S/C32H34N2O5/c35-19-29-31-27(26-15-24(13-14-28(26)39-31)34-32(37)23-7-4-8-23)16-25(38-29)17-30(36)33-18-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-3,5-6,9-15,23,25,27,29,31,35H,4,7-8,16-19H2,(H,33,36)(H,34,37)/t25-,27+,29-,31-/m1/s1				lincs	LSM-34510;	;formula	C32H34N2O5
chebi:52618		chebi:1111	chebi:13592		2-hydroxy carboxylic acid		a 2-hydroxy carboxylic acid	OC([*])C(O)=O	2-Hydroxy carboxylate	75.04340	C2H3O3R		chebi:24669		kegg	C02929;	;formula	C2H3O3R
chebi:60812				gentobiose octaacetate		678.58990	InChI=1S/C28H38O19/c1-11(29)37-9-19-21(39-12(2)30)23(41-14(4)32)25(43-16(6)34)27(46-19)38-10-20-22(40-13(3)31)24(42-15(5)33)26(44-17(7)35)28(47-20)45-18(8)36/h19-28H,9-10H2,1-8H3/t19-,20-,21-,22-,23+,24+,25-,26-,27-,28?/m1/s1	amygdalose octaacetate	1,2,3,4-tetra-O-acetyl-6-O-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-D-glucopyranose	C28H38O19	GNTLGGDVHFXGLI-UPIDMYHSSA-N	octa-O-acetylgentiobiose	gentobiose peracetate	CC(=O)OC[C@H]1O[C@@H](OC[C@H]2OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O		chebi:47622		pmid	7691963;	;formula	C28H38O19;	;reaxys	5234149
chebi:58519				(E)-2-benzylidenesuccinyl-CoA(5-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(\\CC([O-])=O)=C\\c1ccccc1	CIZCKPNGZPENDV-RUCZCKOISA-I	InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b19-12+/t20-,24-,25-,26+,30-/m1/s1	950.67400	C32H39N7O19P3S	(E)-2-benzylidenesuccinyl-CoA				formula	C32H39N7O19P3S
chebi:57458				(S)-NADHX(1-)		C21H30N7O15P2	adenosine 5'-(3-{5-[(2S)-5-carbamoyl-2-hydroxy-3,4-dihydropyridinium-1(2H)-yl]-5-deoxy-beta-D-ribofuranosyl} diphosphate)	682.44830	(6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide(1-)	NC(=O)C1=C[NH+]([C@@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	(6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide anion	InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p-1/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1	IDBZKGQRLBFUFQ-VPHRTNKSSA-M				formula	C21H30N7O15P2
chebi:127357				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27-,33-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4	C35H46N4O5	602.765	OANCONKVZGQSHB-KIAQLKRMSA-N		chebi:24995		lincs	LSM-38915;	;formula	C35H46N4O5
chebi:58032				anhydrotetracycline zwitterion		anhydrotetracycline	CXCVEERYMJZMMM-DOCRCCHOSA-N	InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1	426.41930	C22H22N2O7	[H][C@@]12Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C	(4S,4aS,12aS)-3-carbamoyl-1-(dimethylammonio)-4a,6,7-trihydroxy-11-methyl-4,5-dioxo-1,4,4a,5,12,12a-hexahydrotetracen-2-olate				formula	C22H22N2O7
chebi:85600				N-hydroxydocosadienoylsphingosine-1-phosphocholine		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C45H87N2O7P	SM(d18:1/22:2(OH))	799.155242		chebi:17636		formula	C45H87N2O7P
chebi:117246				5-[3-(dimethylamino)phenyl]-N-methyl-1,3,4-thiadiazol-2-amine		ZFBFXUMZDWANJB-UHFFFAOYSA-N	InChI=1S/C11H14N4S/c1-12-11-14-13-10(16-11)8-5-4-6-9(7-8)15(2)3/h4-7H,1-3H3,(H,12,14)	C11H14N4S	CNC1=NN=C(S1)C2=CC(=CC=C2)N(C)C	234.322		chebi:23665		lincs	LSM-28695;	;formula	C11H14N4S
chebi:99222				(2R,3R,4R)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-2-azetidinecarbonitrile		411.429	C25H18FN3O2	InChI=1S/C25H18FN3O2/c26-21-6-2-1-4-18(21)10-7-17-8-11-19(12-9-17)24-22(14-27)29(23(24)16-30)25(31)20-5-3-13-28-15-20/h1-6,8-9,11-13,15,22-24,30H,16H2/t22-,23-,24+/m0/s1	C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)C4=CN=CC=C4)CO)F	NFTCJLSEEOPUCW-KMDXXIMOSA-N				lincs	LSM-10601;	;formula	C25H18FN3O2
chebi:111451				4-(9H-fluoren-9-yl)-N-phenyl-1-piperazinecarboxamide		InChI=1S/C24H23N3O/c28-24(25-18-8-2-1-3-9-18)27-16-14-26(15-17-27)23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23H,14-17H2,(H,25,28)	QTFCNSJRGFOCAC-UHFFFAOYSA-N	C1CN(CCN1C2C3=CC=CC=C3C4=CC=CC=C24)C(=O)NC5=CC=CC=C5	C24H23N3O	369.460				lincs	LSM-22907;	;formula	C24H23N3O
chebi:93270				2-[[4-(trifluoromethoxy)phenyl]methylthio]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one		C1CC2=C(C1)NC(=NC2=O)SCC3=CC=C(C=C3)OC(F)(F)F	C15H13F3N2O2S	342.338	RWAABDCMXWMEQF-UHFFFAOYSA-N	InChI=1S/C15H13F3N2O2S/c16-15(17,18)22-10-6-4-9(5-7-10)8-23-14-19-12-3-1-2-11(12)13(21)20-14/h4-7H,1-3,8H2,(H,19,20,21)		chebi:35618		lincs	LSM-3621;	;formula	C15H13F3N2O2S
chebi:51674				8-benzyloxy-5,7-diphenylquinoline(1+)		C28H22NO	InChI=1S/C28H21NO/c1-4-11-21(12-5-1)20-30-28-26(23-15-8-3-9-16-23)19-25(22-13-6-2-7-14-22)24-17-10-18-29-27(24)28/h1-19H,20H2/p+1	8-Benzyloxy-5,7-diphenylquinoline protonated	GBFCRECCLKGFGJ-UHFFFAOYSA-O	C(Oc1c(cc(-c2ccccc2)c2ccc[nH+]c12)-c1ccccc1)c1ccccc1	8-(benzyloxy)-5,7-diphenylquinolinium	388.48042				beilstein	11044600;	;formula	C28H22NO
chebi:62080				propane-2-sulfonate		C3H7O3S	CC(C)S([O-])(=O)=O	InChI=1S/C3H8O3S/c1-3(2)7(4,5)6/h3H,1-2H3,(H,4,5,6)/p-1	HNDXKIMMSFCCFW-UHFFFAOYSA-M	123.15100	2-propanesulfonate	isopropylsulfonate	propane-2-sulfonate	isopropanesulfonate		chebi:22318		reaxys	3904011;	;formula	C3H7O3S
chebi:59043				PAL		C90H161N19O27	1941.35240	(12S,18S,21S,30S,33S,36S,39S)-15,21,30,36-tetrakis(4-aminobutyl)-12,39-bis{[(1S)-5-amino-1-carboxypentyl]carbamoyl}-18,33-bis{4-[(5-carboxypentanoyl)amino]butyl}-6,14,17,20,23,28,31,34,37,45-decaoxo-7-oxa-13,16,19,22,29,32,35,38,44-nonaazapentacontane-1,50-dioic acid	NGSOHHINCLARKW-CWNSVAACSA-N	N(2),N(2)'-(1,6-dioxohexane-1,6-diyl)bis[L-lysyl-N(6)-(5-carboxypentanoyl)-L-lysyl-L-lysyl-N(6)-(5-carboxypentanoyl)-L-lysyl-L-lysine]	NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCCCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)CCCCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)CCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)CCCCC(O)=O)C(=O)NC(CCCCN)C(=O)N[C@@H](CCCCOC(=O)CCCCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O)C(O)=O	InChI=1S/C90H161N19O27/c91-51-21-11-31-61(81(124)102-65(35-17-27-57-97-71(110)41-3-6-46-76(115)116)85(128)104-63(33-13-23-53-93)83(126)106-67(87(130)108-69(89(132)133)39-15-25-55-95)37-19-29-59-99-73(112)43-5-8-48-78(119)120)100-74(113)44-1-2-45-75(114)101-62(32-12-22-52-92)82(125)103-66(36-18-28-58-98-72(111)42-4-7-47-77(117)118)86(129)105-64(34-14-24-54-94)84(127)107-68(88(131)109-70(90(134)135)40-16-26-56-96)38-20-30-60-136-80(123)50-10-9-49-79(121)122/h61-70H,1-60,91-96H2,(H,97,110)(H,98,111)(H,99,112)(H,100,113)(H,101,114)(H,102,124)(H,103,125)(H,104,128)(H,105,129)(H,106,126)(H,107,127)(H,108,130)(H,109,131)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,132,133)(H,134,135)/t61-,62-,63-,64?,65-,66-,67-,68-,69-,70-/m0/s1				pmid	3611798	3425858;	;formula	C90H161N19O27
chebi:47781		chebi:4448	chebi:47393		desipramine		5-(gamma-methylaminopropyl)iminodibenzyl	desipramina	DMI	norimipramine	266.38076	desipraminum	C18H22N2	demethylimipramine	N-(3-methylaminopropyl)iminobibenzyl	desipramine	InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3	Desipramine	3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropan-1-amine	Desipramin	HCYAFALTSJYZDH-UHFFFAOYSA-N	3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPROPAN-1-AMINE	monodemethylimipramine	desmethylimipramine	CNCCCN1c2ccccc2CCc2ccccc12				wikipedia	Desipramine;	;beilstein	1432747;	;lincs	LSM-3351;	;kegg	C06943	D07791;	;hmdb	HMDB15282;	;formula	C18H22N2	266.38076;	;cas	50-47-5;	;drugbank	DB01151;	;pdbechem	DSM;	;pmid	11287497	11041270	20825390	24399719	19328214;	;reaxys	1432747
chebi:98087				N-[(2R,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyridine-2-carboxamide		InChI=1S/C21H21F2N3O4/c22-14-7-13(8-15(23)9-14)11-25-20(28)10-16-4-5-17(19(12-27)30-16)26-21(29)18-3-1-2-6-24-18/h1-9,16-17,19,27H,10-12H2,(H,25,28)(H,26,29)/t16-,17-,19+/m1/s1	417.407	C1=CC=NC(=C1)C(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=CC(=C3)F)F	C21H21F2N3O4	UVJMALWFIRFJAR-LMMKCTJWSA-N		chebi:25529		lincs	LSM-9466;	;formula	C21H21F2N3O4
chebi:121111				3-[(2-chlorophenyl)methyl]-7-oxo-N-(thiophen-2-ylmethyl)-2H-triazolo[4,5-d]pyrimidine-5-carboxamide		400.844	C1=CC=C(C(=C1)CN2C3=NC(=NC(=O)C3=NN2)C(=O)NCC4=CC=CS4)Cl	C17H13ClN6O2S	InChI=1S/C17H13ClN6O2S/c18-12-6-2-1-4-10(12)9-24-15-13(22-23-24)16(25)21-14(20-15)17(26)19-8-11-5-3-7-27-11/h1-7,23H,8-9H2,(H,19,26)	AXVRNDXVAJHHAN-UHFFFAOYSA-N				lincs	LSM-32554;	;formula	C17H13ClN6O2S
chebi:88841				PC(22:5(4Z,7Z,10Z,13Z,16Z)/14:1(9Z))		PC(22:5w6/14:1w5)	1-Docosapentaenoyl-2-myristoleoyl-sn-glycero-3-phosphocholine	Lecithin	Phosphatidylcholine(22:5n6/14:1n5)	XGLZBINKZRQAPD-OTMYLMJASA-N	GPCho(22:5n6/14:1n5)	C([C@@](COC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(36:6)	C44H76NO8P	Phosphatidylcholine(36:6)	GPCho(22:5/14:1)	InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h13-16,19-20,22-23,25,27,30,32,42H,6-12,17-18,21,24,26,28-29,31,33-41H2,1-5H3/b15-13-,16-14-,20-19-,23-22-,27-25-,32-30-/t42-/m1/s1	Phosphatidylcholine(22:5/14:1)	PC(36:6)	GPCho(22:5w6/14:1w5)	PC aa C36:6	(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(22:5w6/14:1w5)	PC(22:5n6/14:1n5)	PC(22:5/14:1)	778.052	1-Osbondoyl-2-myristoleoyl-sn-glycero-3-phosphocholine		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08657;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H76NO8P;	;pmid	24023812
chebi:104998				5-methyl-4-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c][1]benzopyran-1-yl)oxymethyl]-2-furancarboxylic acid		InChI=1S/C21H20O6/c1-11-7-16(25-10-13-9-18(20(22)23)26-12(13)2)19-14-5-3-4-6-15(14)21(24)27-17(19)8-11/h7-9H,3-6,10H2,1-2H3,(H,22,23)	368.381	CC1=CC2=C(C3=C(CCCC3)C(=O)O2)C(=C1)OCC4=C(OC(=C4)C(=O)O)C	VBNNMGWQAMSGJG-UHFFFAOYSA-N	C21H20O6				lincs	LSM-16361;	;formula	C21H20O6
chebi:100638				1-[(4S,7R,8R)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		C28H37FN4O5	IESMZGXEKVWDTA-WYEJZRMESA-N	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C	528.617	InChI=1S/C28H37FN4O5/c1-6-13-30-28(36)31-20-11-12-24-22(14-20)26(34)32(4)16-25(37-5)18(2)15-33(19(3)17-38-24)27(35)21-9-7-8-10-23(21)29/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H2,30,31,36)/t18-,19+,25+/m1/s1		chebi:24995		lincs	LSM-12012;	;formula	C28H37FN4O5
chebi:30387				tetrachloronickelate(2-)		200.50420	Cl4Ni	[NiCl4](2-)	tetrachloridonickelate(2-)	tetrachloronickelate(2-)	InChI=1S/4ClH.Ni/h4*1H;/q;;;;+2/p-4	KONCEVMIEATMIH-UHFFFAOYSA-J	tetrachloridonickelate(II)	Cl[Ni--](Cl)(Cl)Cl				gmelin	130614;	;molbase	76;	;formula	Cl4Ni
chebi:65162				Ins-1-P-Cer(t18:0/2-OH-24:0)(1-)		CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC	C48H95NO13P	(2S,3S,4S)-3,4-dihydroxy-2-{[(2S)-2-hydroxytetracosanoyl]amino}octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	925.24060	InChI=1S/C48H96NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(51)48(58)49-38(37-61-63(59,60)62-47-45(56)43(54)42(53)44(55)46(47)57)41(52)39(50)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-47,50-57H,3-37H2,1-2H3,(H,49,58)(H,59,60)/p-1/t38-,39-,40-,41-,42-,43-,44+,45+,46+,47-/m0/s1	WHEIQLYBLPWARO-KKGXJRIFSA-M		chebi:64993		formula	C48H95NO13P
chebi:86006				6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoic acid		382.02300	OC(=O)C(\\O)=C(/Cl)\\C=C\\C(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1	(2E,4E)-3,8,8-trichloro-7-(4-chlorophenyl)-2-hydroxy-6-oxoocta-2,4,7-trienoic acid	C14H8Cl4O4	UTGDEXKGRFRGPM-HFACTSAFSA-N	InChI=1S/C14H8Cl4O4/c15-8-3-1-7(2-4-8)11(13(17)18)10(19)6-5-9(16)12(20)14(21)22/h1-6,20H,(H,21,22)/b6-5+,12-9+		chebi:33823	chebi:35871		kegg	C06645;	;formula	C14H8Cl4O4
chebi:103456				N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		IEZOTXDZAGKSTL-ANKKVJNISA-N	610.785	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	C34H50N4O6	InChI=1S/C34H50N4O6/c1-23(2)35-34(42)36-28-15-16-30-29(19-28)33(41)38(25(4)22-39)20-24(3)31(43-17-11-10-12-26(5)44-30)21-37(6)32(40)18-27-13-8-7-9-14-27/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H2,35,36,42)/t24-,25+,26-,31+/m1/s1		chebi:24995		lincs	LSM-14800;	;formula	C34H50N4O6
chebi:34466				6-bromo-2-naphthol		6-bromo-beta-naphthol	Bromo-6 naphtol-2	6-bromonaphthalen-2-ol	C10H7BrO	InChI=1S/C10H7BrO/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1-6,12H	YLDFTMJPQJXGSS-UHFFFAOYSA-N	C=1C(=CC2=C(C1)C=C(C=C2)O)Br	223.066				cas	15231-91-1;	;kegg	C14352;	;pmid	11808639	18968175;	;formula	C10H7BrO;	;reaxys	1100270
chebi:113835				1-[[(2S,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C22H36N4O4	InChI=1S/C22H36N4O4/c1-14(2)23-22(29)25(7)12-20-15(3)11-26(16(4)13-27)21(28)18-10-17(24(5)6)8-9-19(18)30-20/h8-10,14-16,20,27H,11-13H2,1-7H3,(H,23,29)/t15-,16+,20-/m1/s1	GIKJWVQVMSIYNX-GQIGUUNPSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	420.546		chebi:23665		lincs	LSM-25267;	;formula	C22H36N4O4
chebi:70866				neopentalenolactone D		[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)OC(=O)C[C@@]1([H])C(=C2)C(O)=O	InChI=1S/C15H20O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/t8-,9+,11-,15+/m0/s1	ZMLAXRVFMBEJIF-GCTGHDABSA-N	264.31690	C15H20O4	(1S,4aR,6aS,9aR)-1,8,8-trimethyl-3-oxo-4,4a,6a,7,8,9-hexahydro-3H-pentaleno[6a,1-c]pyran-5-carboxylic acid		chebi:37667	chebi:25384		pmid	19485417	21250661;	;formula	C15H20O4;	;metacyc	CPD-13623
chebi:130109				1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-[oxo(2-pyridinyl)methyl]-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-methoxyethanone		492.568	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)C(=O)C5=CC=CC=N5)C(=O)COC)CO	C27H32N4O5	OWXHTGNPONOMFJ-QFIPXVFZSA-N	InChI=1S/C27H32N4O5/c1-29-21-14-18(36-3)7-8-19(21)24-25(29)22(15-32)31(23(33)16-35-2)17-27(24)9-12-30(13-10-27)26(34)20-6-4-5-11-28-20/h4-8,11,14,22,32H,9-10,12-13,15-17H2,1-3H3/t22-/m0/s1				lincs	LSM-41659;	;formula	C27H32N4O5
chebi:67653				Isoadenolin B		C22H28O7	404.45350	InChI=1S/C22H28O7/c1-9-11-5-6-12-20-13(27-10(2)23)7-8-19(3,4)14(20)16(25)22(26)21(12,15(9)24)17(11)28-18(20)29-22/h11-14,16-18,25-26H,1,5-8H2,2-4H3/t11-,12+,13+,14-,16+,17+,18?,20+,21+,22+/m1/s1	OWZOEAKQPTYTKK-FJSXHZHZSA-N	[H][C@]12CC[C@@]3([H])[C@]45[C@H](CCC(C)(C)[C@@]4([H])[C@H](O)[C@]4(O)OC5O[C@@H]1[C@@]34C(=O)C2=C)OC(C)=O	1alpha-acetoxy-6beta,7beta-dihydroxy-7alpha,20:14alpha,20-diepoxy-ent-kaur-16-en-15-one				pmid	21534539;	;formula	C22H28O7
chebi:103314				LSM-14658		C28H35N3O3	461.597	InChI=1S/C28H35N3O3/c1-3-7-21-10-11-24-25-22(17-31(24)27(21)33)23(18-32)26(29(25)2)28(34)30-14-12-20(13-15-30)16-19-8-5-4-6-9-19/h3-11,20,22-23,25-26,32H,12-18H2,1-2H3/t22-,23-,25+,26-/m0/s1	NDQSGMPNQQNYJD-LJCOXQHRSA-N	CC=CC1=CC=C2[C@H]3[C@@H](CN2C1=O)[C@@H]([C@H](N3C)C(=O)N4CCC(CC4)CC5=CC=CC=C5)CO				lincs	LSM-14658;	;formula	C28H35N3O3
chebi:36446				propylglucosinolate		[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/CCC	InChI=1S/C10H19NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h5,7-10,12-15H,2-4H2,1H3,(H,16,17,18)/p-1/b11-6-/t5-,7-,8+,9-,10+/m1/s1	C10H18NO9S2	1-S-[(1Z)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose	360.384	WFJBUHOMGSOMHL-GLVDENFASA-M		chebi:36445		pmid	22197453;	;formula	C10H18NO9S2;	;reaxys	8799967
chebi:117698				4-(dimethylamino)-N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C34H53N5O5/c1-25-21-39(26(2)24-40)34(42)30-20-29(36-33(41)11-9-18-37(4)5)12-13-31(30)44-27(3)10-7-8-19-43-32(25)23-38(6)22-28-14-16-35-17-15-28/h12-17,20,25-27,32,40H,7-11,18-19,21-24H2,1-6H3,(H,36,41)/t25-,26+,27-,32+/m1/s1	ZCLFEQBFHRMJFK-NIWNGRQCSA-N	C34H53N5O5	611.816	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3		chebi:24995		lincs	LSM-29147;	;formula	C34H53N5O5
chebi:58577				biochanin A 7-O-beta-D-glucoside 6''-O-malonate		C25H23O13	531.44230	5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside	VRCBYTZZZFFKEN-RBZNUJCTSA-M	InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/p-1/t17-,22-,23+,24-,25-/m1/s1	COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O		chebi:35973		formula	C25H23O13
chebi:101878				2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		410.507	LSNSUZUVRXFZLV-RZLXXJEVSA-N	InChI=1S/C24H30N2O4/c1-15(16-7-5-4-6-8-16)25-23(28)13-18-12-20-19-11-17(26(2)3)9-10-21(19)30-24(20)22(14-27)29-18/h4-11,15,18,20,22,24,27H,12-14H2,1-3H3,(H,25,28)/t15-,18-,20-,22+,24+/m1/s1	C24H30N2O4	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)N(C)C				lincs	LSM-13239;	;formula	C24H30N2O4
chebi:81495				dTDP-L-ristosamine		C16H27N3O13P2	C[C@@H]1O[C@@H](C[C@@H](N)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	dTDP-3-amino-2,3,6-trideoxy-L-allose	InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9+,10-,11+,12+,13+,14-/m0/s1	dTDP-3-amino-2,3,6-trideoxy-L-ribo-hexose	CEQVCLWWGAYCPR-KUJJACLUSA-N	531.34540				kegg	C18092;	;formula	C16H27N3O13P2
chebi:75921				(R,R)-2,3-dimethyl-6-phytylhydroquinone		CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\Cc1cc(O)c(C)c(C)c1O	2,3-dimethyl-6-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]benzene-1,4-diol	SUFZKUBNOVDJRR-WGEODTKDSA-N	phytylplastoquinol	416.67950	InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17,19-22,29-30H,8-16,18H2,1-7H3/b23-17+/t21-,22-/m1/s1	C28H48O2	2,3-dimethyl-6-phytylbenzene-1,4-diol		chebi:75407		metacyc	DMPBQ;	;pmid	11821038;	;formula	C28H48O2;	;reaxys	6341124
chebi:47106				(3-chloro-4-hydroxyphenyl)acetic acid		3-chloro-4-hydroxyphenylacetic acid	3-Chloro-4-hydroxybenzeneacetic acid	C8H7ClO3	186.59200	InChI=1S/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)	IYTUKSIOQKTZEG-UHFFFAOYSA-N	OC(=O)Cc1ccc(O)c(Cl)c1	(3-chloro-4-hydroxyphenyl)acetic acid		chebi:35868		pmid	20595238	17686770	23067249;	;pdbechem	3C4;	;formula	C8H7ClO3;	;cas	33697-81-3;	;reaxys	2096929;	;metacyc	CPD-10862
chebi:76402				5'-d(pApG)-3'		dpA-G	pdApdG	5'-d(pAG)-3'	InChI=1S/C20H26N10O12P2/c21-16-14-17(24-5-23-16)29(6-25-14)13-2-9(11(41-13)4-38-43(33,34)35)42-44(36,37)39-3-10-8(31)1-12(40-10)30-7-26-15-18(30)27-20(22)28-19(15)32/h5-13,31H,1-4H2,(H,36,37)(H2,21,23,24)(H2,33,34,35)(H3,22,27,28,32)/t8-,9-,10+,11+,12+,13+/m0/s1	C20H26N10O12P2	PSPZGWFYLIFCMS-LSUSWQKBSA-N	d(pA-G)	2'-deoxyguanylyl-(5'->3')-2'-deoxy-5'-adenylic acid	Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(O)=O)n2cnc3c(N)ncnc23)O1	660.42780				reaxys	1208622;	;formula	C20H26N10O12P2;	;pmid	1855275
chebi:112027				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		WEHQYIDEIBHSFW-GGUMNFRJSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CN=CC=C3	482.573	C26H34N4O5	InChI=1S/C26H34N4O5/c1-17-14-30(25(32)11-20-7-6-10-27-13-20)18(2)16-35-23-12-21(28-19(3)31)8-9-22(23)26(33)29(4)15-24(17)34-5/h6-10,12-13,17-18,24H,11,14-16H2,1-5H3,(H,28,31)/t17-,18-,24+/m1/s1		chebi:24995		lincs	LSM-23440;	;formula	C26H34N4O5
chebi:120888				5-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl]tetrazole		C15H10ClFN4O2	RMCVPFPCKDTWRN-UHFFFAOYSA-N	InChI=1S/C15H10ClFN4O2/c16-11-2-1-3-12(17)10(11)7-21-19-15(18-20-21)9-4-5-13-14(6-9)23-8-22-13/h1-6H,7-8H2	332.717	C1OC2=C(O1)C=C(C=C2)C3=NN(N=N3)CC4=C(C=CC=C4Cl)F				lincs	LSM-32331;	;formula	C15H10ClFN4O2
chebi:118692				N-[(2S,3R,6R)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide		InChI=1S/C18H30N2O4/c1-2-17(22)20-15-9-8-14(24-16(15)12-21)10-18(23)19-11-13-6-4-3-5-7-13/h8-9,13-16,21H,2-7,10-12H2,1H3,(H,19,23)(H,20,22)/t14-,15+,16+/m0/s1	C18H30N2O4	CCC(=O)N[C@@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NCC2CCCCC2	ZOKIFIDHVZYURK-ARFHVFGLSA-N	338.442				lincs	LSM-30141;	;formula	C18H30N2O4
chebi:107317				4-(4-bromophenyl)-2-(3,5-dimethyl-1-pyrazolyl)-4-oxobutanoic acid methyl ester		365.222	C16H17BrN2O3	YKYDBGXSDLKLOK-UHFFFAOYSA-N	InChI=1S/C16H17BrN2O3/c1-10-8-11(2)19(18-10)14(16(21)22-3)9-15(20)12-4-6-13(17)7-5-12/h4-8,14H,9H2,1-3H3	CC1=CC(=NN1C(CC(=O)C2=CC=C(C=C2)Br)C(=O)OC)C		chebi:46874		lincs	LSM-18671;	;formula	C16H17BrN2O3
chebi:98090				2-[(2S,4aR,12aR)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide		C30H32FN3O7S	MRUYUJCJGOFQDV-RWUBSVTLSA-N	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC(=CC=C5)OC	597.657	InChI=1S/C30H32FN3O7S/c1-34-25-12-11-22(16-29(35)32-17-19-6-5-7-21(14-19)39-2)41-27(25)18-40-26-13-10-20(15-23(26)30(34)36)33-42(37,38)28-9-4-3-8-24(28)31/h3-10,13-15,22,25,27,33H,11-12,16-18H2,1-2H3,(H,32,35)/t22-,25+,27-/m0/s1		chebi:35358		lincs	LSM-9469;	;formula	C30H32FN3O7S
chebi:111410				6-chloro-3-[2-[4-[2,3-dihydro-1,4-benzodioxin-3-yl(oxo)methyl]-1-piperazinyl]-2-oxoethyl]-7-hydroxy-4-methyl-1-benzopyran-2-one		CC1=C(C(=O)OC2=CC(=C(C=C12)Cl)O)CC(=O)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4	YCOAROPTJJWRMT-UHFFFAOYSA-N	C25H23ClN2O7	InChI=1S/C25H23ClN2O7/c1-14-15-10-17(26)18(29)12-21(15)35-25(32)16(14)11-23(30)27-6-8-28(9-7-27)24(31)22-13-33-19-4-2-3-5-20(19)34-22/h2-5,10,12,22,29H,6-9,11,13H2,1H3	498.913				lincs	LSM-22866;	;formula	C25H23ClN2O7
chebi:969				2-(4-Methoxyphenethyl)chromone		COc1ccc(CCc2cc(=O)c3ccccc3o2)cc1	2-(4-Methoxyphenethyl)chromone	InChI=1S/C18H16O3/c1-20-14-9-6-13(7-10-14)8-11-15-12-17(19)16-4-2-3-5-18(16)21-15/h2-7,9-10,12H,8,11H2,1H3	280.319	ZQBJPQZBIGVILA-UHFFFAOYSA-N	C18H16O3				cas	92911-82-5;	;kegg	C08485;	;knapsack	C00002435;	;formula	C18H16O3
chebi:44808		chebi:38480	chebi:44806		(S)-octopamine		153.17848	C8H11NO2	QHGUCRYDKWKLMG-MRVPVSSYSA-N	InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m1/s1	4-[(1S)-2-amino-1-hydroxyethyl]phenol	NC[C@@H](O)c1ccc(O)cc1	4-(2S-AMINO-1-HYDROXYETHYL)PHENOL		chebi:17134		beilstein	2831147;	;pdbechem	OTS;	;formula	153.17848	C8H11NO2
chebi:78514				mastoparan-D		1512.92370	InChI=1S/C73H129N19O15/c1-15-42(9)58(78)72(106)91-56(38-57(77)93)71(105)90-53(35-40(5)6)69(103)86-49(28-20-23-31-74)65(99)81-47(14)64(98)92-59(43(10)16-2)73(107)83-44(11)61(95)80-45(12)63(97)88-55(37-48-26-18-17-19-27-48)68(102)82-46(13)62(96)84-50(29-21-24-32-75)66(100)85-51(30-22-25-33-76)67(101)89-54(36-41(7)8)70(104)87-52(60(79)94)34-39(3)4/h17-19,26-27,39-47,49-56,58-59H,15-16,20-25,28-38,74-76,78H2,1-14H3,(H2,77,93)(H2,79,94)(H,80,95)(H,81,99)(H,82,102)(H,83,107)(H,84,96)(H,85,100)(H,86,103)(H,87,104)(H,88,97)(H,89,101)(H,90,105)(H,91,106)(H,92,98)/t42-,43-,44-,45-,46-,47-,49-,50-,51-,52-,53-,54-,55-,56-,58-,59-/m0/s1	CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O	QTEDUQSFCPUIOH-UEUBVZDRSA-N	Mast cell degranulating peptide (Vespa ducalis)	MP-D	Ile-Asn-Leu-Lys-Ala-Ile-Ala-Ala-Phe-Ala-Lys-Lys-Leu-Leu-NH2	C73H129N19O15	L-isoleucyl-L-asparaginyl-L-leucyl-L-lysyl-L-alanyl-L-isoleucyl-L-alanyl-L-alanyl-L-phenylalanyl-L-alanyl-L-lysyl-L-lysyl-L-leucyl-L-leucinamide		chebi:78506		pmid	21884742;	;formula	C73H129N19O15
chebi:85070				N-(trimethylsilyl)diethylamine		N-Trimethylsilyldiethylamine	TMS-DEA	diethylaminotrimethylsilane	(Diethylamino)trimethylsilane	N,N-diethyl-1,1,1-trimethylsilanamine	JOOMLFKONHCLCJ-UHFFFAOYSA-N	145.31800	Trimethyl-N,N-diethylaminosilane	Me3SiNEt2	N,N-Diethylaminotrimethylsilane	CCN(CC)[Si](C)(C)C	InChI=1S/C7H19NSi/c1-6-8(7-2)9(3,4)5/h6-7H2,1-5H3	C7H19NSi	(CH3)3SiN(C2H5)2	TMSDEA	Trimethylsilyldiethylamine				cas	996-50-9;	;pmid	18394636	12126402;	;formula	C7H19NSi;	;reaxys	635718
chebi:123259				[3-(2-furanyl)-5-(phenylmethylthio)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone		InChI=1S/C18H13N3O2S2/c22-17(15-9-5-11-24-15)21-18(25-12-13-6-2-1-3-7-13)19-16(20-21)14-8-4-10-23-14/h1-11H,12H2	C1=CC=C(C=C1)CSC2=NC(=NN2C(=O)C3=CC=CS3)C4=CC=CO4	367.448	MXRHYHHUIYFVKZ-UHFFFAOYSA-N	C18H13N3O2S2				lincs	LSM-34701;	;formula	C18H13N3O2S2
chebi:99979				N-[(2S,3S,6R)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(3-pyridinyl)acetamide		WMHOVAQHNBVIPJ-NZSAHSFTSA-N	InChI=1S/C21H26ClN3O5S/c22-17-5-1-2-6-20(17)31(28,29)24-11-9-16-7-8-18(19(14-26)30-16)25-21(27)12-15-4-3-10-23-13-15/h1-6,10,13,16,18-19,24,26H,7-9,11-12,14H2,(H,25,27)/t16-,18+,19-/m1/s1	C21H26ClN3O5S	467.968	C1C[C@@H]([C@H](O[C@H]1CCNS(=O)(=O)C2=CC=CC=C2Cl)CO)NC(=O)CC3=CN=CC=C3				lincs	LSM-11358;	;formula	C21H26ClN3O5S
chebi:58275				2-methylserine zwitterion		2-azaniumyl-3-hydroxy-2-methylpropanoate	C4H9NO3	InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)	119.11920	2-ammonio-3-hydroxy-2-methylpropanoate	CC([NH3+])(CO)C([O-])=O	CDUUKBXTEOFITR-UHFFFAOYSA-N	2-methylserine				formula	C4H9NO3
chebi:22041				S-diacylglycerol-L-cysteine		(R)-2-amino-3-[(S)-2-((Z)-9-octadecenoyloxy)-3-(hexadecanoyloxy)propyl]thiopropanoic acid	S-diacylglycerol-L-cysteine	S-(1-2'-oleoyl-3'-palmitoyl-glycerol)cysteine		chebi:27532		
chebi:62213				D-4-hydroxy-2-oxoglutarate(2-)		InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2/t2-/m1/s1	D-4-hydroxy-2-ketoglutarate	O[C@H](CC(=O)C([O-])=O)C([O-])=O	160.08170	C5H4O6	(2R)-2-hydroxy-4-oxopentanedioate	D-4-hydroxy-2-oxoglutarate dianion	D-4-hydroxy-2-oxoglutarate	WXSKVKPSMAHCSG-UWTATZPHSA-L	(R)-2-hydroxy-4-oxopentanedioate		chebi:17742		kegg	C05946;	;formula	C5H4O6
chebi:37456				1-phenanthryl hydrogen sulfate		KSLTXOSGWUKDQR-UHFFFAOYSA-N	OS(=O)(=O)Oc1cccc2c1ccc1ccccc21	274.29280	InChI=1S/C14H10O4S/c15-19(16,17)18-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,15,16,17)	phenanthren-1-yl hydrogen sulfate	C14H10O4S	1-phenanthryl hydrogen sulfate		chebi:37457		beilstein	2537488;	;formula	C14H10O4S
chebi:18718				epibromohydrin		(RS)-3-bromo-1,2-epoxypropane	InChI=1S/C3H5BrO/c4-1-3-2-5-3/h3H,1-2H2	(bromomethyl)ethylene oxide	alpha-epibromohydrin	(bromomethyl)oxirane	136.97520	3-bromo-1,2-epoxypropane	1-bromo-2,3-epoxypropane	epibromhydrin	2-(bromomethyl)oxirane	GKIPXFAANLTWBM-UHFFFAOYSA-N	C3H5BrO	3-bromopropylene oxide	BrCC1CO1		chebi:32955		um-bbd_compid	c0624;	;gmelin	773683;	;formula	C3H5BrO;	;cas	3132-64-7;	;beilstein	79786;	;reaxys	79786;	;pmid	11720565	393836	17113125
chebi:109384				1-[[[1-(6-methyl-2-pyridinyl)-4-imidazolyl]-oxomethyl]amino]-3-phenylthiourea		InChI=1S/C17H16N6OS/c1-12-6-5-9-15(19-12)23-10-14(18-11-23)16(24)21-22-17(25)20-13-7-3-2-4-8-13/h2-11H,1H3,(H,21,24)(H2,20,22,25)	CC1=NC(=CC=C1)N2C=C(N=C2)C(=O)NNC(=S)NC3=CC=CC=C3	HZIHMEUDXCSJHM-UHFFFAOYSA-N	352.415	C17H16N6OS				lincs	LSM-20782;	;formula	C17H16N6OS
chebi:49836		chebi:33399	chebi:49835		platinum(4+)		InChI=1S/Pt/q+4	NDBYXKQCPYUOMI-UHFFFAOYSA-N	platinum(IV) cation	[Pt+4]	195.07800	platinum(4+) ion	Pt	platinum(4+)	Pt(4+)				cas	22541-31-7;	;gmelin	7612;	;formula	195.07800	Pt
chebi:99584				N-[(5R,6R,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H34FN3O4/c1-17-13-30(14-20-8-6-7-9-23(20)27)18(2)16-34-24-12-21(28-19(3)31)10-11-22(24)26(32)29(4)15-25(17)33-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)/t17-,18+,25+/m1/s1	471.565	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3F	C26H34FN3O4	BEBQDKOSRNKXPA-UZEJHQAJSA-N		chebi:24995		lincs	LSM-10963;	;formula	C26H34FN3O4
chebi:129289				(6S,7S,8S)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C24H31N3O3	409.522	CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4CCCC4	InChI=1S/C24H31N3O3/c1-16(2)7-8-17-9-11-18(12-10-17)23-20-13-26(14-22(29)27(20)21(23)15-28)24(30)25-19-5-3-4-6-19/h9-12,16,19-21,23,28H,3-6,13-15H2,1-2H3,(H,25,30)/t20-,21-,23+/m1/s1	VNKVSVFDGMBXSL-XPNTWCBSSA-N				lincs	LSM-40840;	;formula	C24H31N3O3
chebi:65730				C-2'-decoumaroyl-aloeresin G		2-(E)-propenyl-7-methoxy-8-C-beta-D-glucopyranosyl-5-methyl-chromone	(1S)-1,5-anhydro-1-{7-methoxy-5-methyl-4-oxo-2-[(1E)-prop-1-en-1-yl]-4H-chromen-8-yl}-D-glucitol	392.39980	InChI=1S/C20H24O8/c1-4-5-10-7-11(22)14-9(2)6-12(26-3)15(19(14)27-10)20-18(25)17(24)16(23)13(8-21)28-20/h4-7,13,16-18,20-21,23-25H,8H2,1-3H3/b5-4+/t13-,16-,17+,18-,20+/m1/s1	COc1cc(C)c2c(oc(\\C=C\\C)cc2=O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	MLEBNHHZBNKVMI-VBCQJRRHSA-N	C20H24O8		chebi:35618		pmid	18543151;	;formula	C20H24O8;	;reaxys	15851970
chebi:84266				1,2-ditetradecanoyl-sn-glycerol-3-phosphate		CCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC	(2S)-3-(phosphonooxy)propane-1,2-diyl ditetradecanoate	592.78500	ditetradecanoylphosphatidic acid	Dimyristoyl phosphatidic acid	OZSITQMWYBNPMW-GDLZYMKVSA-N	InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/t29-/m1/s1	C31H61O8P	1,2-dimyristoyl-sn-glycerol-3-phosphate	dimyristoylphosphatidic acid		chebi:87691	chebi:64873		reaxys	1730425;	;metacyc	CPD0-1425;	;formula	C31H61O8P;	;lipid_maps_instance	LMGP10010026
chebi:7519				Nepetalactone trans-cis-form		InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9-/m0/s1	C10H14O2	C[C@H]1CC[C@H]2[C@H]1C(=O)OC=C2C	ZDKZHVNKFOXMND-ZQARSLAVSA-N	Nepetalactone trans-cis-form	166.217				cas	17257-15-7;	;kegg	C09792;	;knapsack	C00003092;	;formula	C10H14O2
chebi:120447				2-[[2-(4-morpholinyl)-1-oxoethyl]amino]-4-thiophen-2-yl-3-thiophenecarboxylic acid methyl ester		366.458	JQZXVCZYFOHPQK-UHFFFAOYSA-N	COC(=O)C1=C(SC=C1C2=CC=CS2)NC(=O)CN3CCOCC3	InChI=1S/C16H18N2O4S2/c1-21-16(20)14-11(12-3-2-8-23-12)10-24-15(14)17-13(19)9-18-4-6-22-7-5-18/h2-3,8,10H,4-7,9H2,1H3,(H,17,19)	C16H18N2O4S2		chebi:22475		lincs	LSM-31890;	;formula	C16H18N2O4S2
chebi:24549				hexadecenoyl-CoA		C16:1-CoA	16:1-CoA	hexadecenoyl-coenzyme As	hexadecenoyl-CoAs	C37H64N7O17P3S	hexadecenoyl-coenzyme A		chebi:33184	chebi:51006		pmid	1278159;	;formula	C37H64N7O17P3S
chebi:111573				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methylbenzenesulfonamide		JBHIQUJYWNKFSD-VHSZZVNMSA-N	552.687	C29H36N4O5S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	InChI=1S/C29H36N4O5S/c1-20-8-10-24(11-9-20)39(36,37)31-26-7-5-6-25-28(26)38-27(18-32(4)17-23-12-14-30-15-13-23)21(2)16-33(29(25)35)22(3)19-34/h5-15,21-22,27,31,34H,16-19H2,1-4H3/t21-,22+,27+/m1/s1		chebi:35358		lincs	LSM-22987;	;formula	C29H36N4O5S
chebi:90122				5-CM-H2DCFDA		C27H19Cl3O8	577.795	InChI=1S/C27H19Cl3O8/c1-12(31)35-24-9-22-18(7-20(24)29)26(19-8-21(30)25(36-13(2)32)10-23(19)38-22)16-5-4-15(11-28)6-17(16)27(34)37-14(3)33/h4-10,26H,11H2,1-3H3	MGBKFIKRHPXEGN-UHFFFAOYSA-N	acetic 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-5-(chloromethyl)benzoic anhydride	C1(=CC=C(C=C1C(OC(=O)C)=O)CCl)C2C=3C=C(C(=CC3OC=4C=C(C(=CC24)Cl)OC(=O)C)OC(=O)C)Cl	5-chloromethyl-2',7'-dichlorodihydrofluorescein diacetate, acetyl ester		chebi:47622		formula	C27H19Cl3O8
chebi:90812				5(S),15(R)-DiHETE(1-)		(5S,15R)-dihydroxy-(6E,8Z,11Z,13E)-eicosatetraenoate	C20H31O4	C(CCC[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@@H](CCCCC)O)O)([O-])=O	InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19-/m1/s1	(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate	335.459	(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosatetraenoate	UXGXCGPWGSUMNI-YLMOWEDUSA-M		chebi:76567	chebi:59835	chebi:62937	chebi:57560	chebi:131877		pmid	22068350;	;formula	C20H31O4
chebi:116385				N-(4-ethylphenyl)-9-bicyclo[6.1.0]non-6-enecarboxamide		OYVUSKSAVUXUAZ-UHFFFAOYSA-N	CCC1=CC=C(C=C1)NC(=O)C2C3C2C=CCCCC3	InChI=1S/C18H23NO/c1-2-13-9-11-14(12-10-13)19-18(20)17-15-7-5-3-4-6-8-16(15)17/h5,7,9-12,15-17H,2-4,6,8H2,1H3,(H,19,20)	269.382	C18H23NO		chebi:13248		lincs	LSM-27839;	;formula	C18H23NO
chebi:31018				(+)-gallocatechin		(2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol	306.26750	(+)-gallocatechol	(2R,3S)-(+)-gallocatechin	(2R,3S)-gallocatechin	O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1	(2R,3S)-flavan-3,5,7,3',4',5'-hexol	C15H14O7	XMOCLSLCDHWDHP-SWLSCSKDSA-N	gallocatechin	InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1	(2R,3S)-flavan-3,3',4',5,5',7-hexol		chebi:68330		cas	970-73-0;	;kegg	C12127;	;pmid	22430120	9741297;	;formula	C15H14O7;	;reaxys	94058
chebi:96128				N-[[(2R,3R)-8-(2-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyrazinecarboxamide		InChI=1S/C26H28FN5O4/c1-16-13-32(17(2)15-33)25(34)20-10-18(19-6-4-5-7-21(19)27)11-30-24(20)36-23(16)14-31(3)26(35)22-12-28-8-9-29-22/h4-12,16-17,23,33H,13-15H2,1-3H3/t16-,17+,23+/m1/s1	YCBIAWRDDHRJGU-DGGJZMOXSA-N	493.531	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO	C26H28FN5O4				lincs	LSM-7507;	;formula	C26H28FN5O4
chebi:123772				1-cyclohexyl-3-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C32H54N4O5/c1-6-17-35(5)21-30-23(2)20-36(24(3)22-37)31(38)28-19-27(34-32(39)33-26-13-8-7-9-14-26)15-16-29(28)41-25(4)12-10-11-18-40-30/h15-16,19,23-26,30,37H,6-14,17-18,20-22H2,1-5H3,(H2,33,34,39)/t23-,24+,25-,30-/m1/s1	574.796	DKJNEIWLBYXYNW-FJRSXGRASA-N	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	C32H54N4O5		chebi:24995		lincs	LSM-35214;	;formula	C32H54N4O5
chebi:62030				N(2)-carboxyethylguanosine		CC(Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O	N-(9-beta-D-ribofuranosyl-6-oxo-6,9-dihydro-1H-purin-2-yl)-alanine	355.30340	CEGA,B	JYXKXKDWVWQIOH-WEQFEWOPSA-N	N(2)-(1-carboxyethyl)guanosine	InChI=1S/C13H17N5O7/c1-4(12(23)24)15-13-16-9-6(10(22)17-13)14-3-18(9)11-8(21)7(20)5(2-19)25-11/h3-5,7-8,11,19-21H,2H2,1H3,(H,23,24)(H2,15,16,17,22)/t4?,5-,7-,8-,11-/m1/s1	C13H17N5O7		chebi:24458		pmid	15487900;	;formula	C13H17N5O7;	;reaxys	7835846
chebi:111128				1-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		598.750	InChI=1S/C33H47FN4O5/c1-22-18-38(23(2)21-39)32(40)29-17-28(36-33(41)35-27-12-10-26(34)11-13-27)14-15-30(29)43-24(3)7-5-6-16-42-31(22)20-37(4)19-25-8-9-25/h10-15,17,22-25,31,39H,5-9,16,18-21H2,1-4H3,(H2,35,36,41)/t22-,23+,24-,31-/m0/s1	STYUMYTXFXXJJW-PKWXPSSRSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CC4	C33H47FN4O5		chebi:24995		lincs	LSM-22571;	;formula	C33H47FN4O5
chebi:42383				ethyl dihydrogen phosphate		Phosphoric acid monoethyl ester	ethyl dihydrogen phosphate	ZJXZSIYSNXKHEA-UHFFFAOYSA-N	Monoethyl phosphate	MEP	C2H7O4P	126.04830	CCOP(O)(O)=O	InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)	Monoethyl acid phosphate	O-Ethyl dihydrogen phosphate				beilstein	1702252;	;pdbechem	EFS;	;gmelin	141977;	;formula	C2H7O4P;	;cas	1623-14-9;	;drugbank	DB03822;	;pmid	7584140
chebi:5555				guanadrel		guanadrelum	213.27680	1-(1,4-dioxaspiro[4.5]dec-2-ylmethyl)guanidine	InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)	NC(=N)NCC1COC2(CCCCC2)O1	Guanadrel	C10H19N3O2	HPBNRIOWIXYZFK-UHFFFAOYSA-N	guanadrel				wikipedia	Guanadrel;	;beilstein	8325419;	;kegg	C07035	D08029;	;hmdb	HMDB14371;	;formula	C10H19N3O2;	;drugbank	DB00226;	;cas	40580-59-4;	;patent	US3547951;	;reaxys	8325419;	;pmid	6621504	3896742	7206175
chebi:125180				N-(2-hydroxyphenyl)-N'-[(5-nitro-2-thiophenyl)methylideneamino]octanediamide		C1=CC=C(C(=C1)NC(=O)CCCCCCC(=O)NN=CC2=CC=C(S2)[N+](=O)[O-])O	InChI=1S/C19H22N4O5S/c24-16-8-6-5-7-15(16)21-17(25)9-3-1-2-4-10-18(26)22-20-13-14-11-12-19(29-14)23(27)28/h5-8,11-13,24H,1-4,9-10H2,(H,21,25)(H,22,26)	IOMNPNGPPQOBNJ-UHFFFAOYSA-N	C19H22N4O5S	418.469		chebi:13248		lincs	LSM-36646;	;formula	C19H22N4O5S
chebi:49265				8-[(1R,2R)-3-oxo-2-\{(Z)-pent-2-en-1-yl\}cyclopentyl]octanoic acid		(9R,13R)-10,11-dihydro-12-oxo-15-phytoenoic acid	OPC-8:0	(1R,2R)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneoctanoic acid	294.42900	BZXZFDKIRZBJEP-GTOOTHNYSA-N	InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3-/t15-,16-/m1/s1	CC\\C=C/C[C@@H]1[C@H](CCCCCCCC(O)=O)CCC1=O	C18H30O3	8-[(1R,2R)-3-oxo-2-{(2Z)-pent-2-en-1-yl}cyclopentyl]octanoic acid		chebi:25413	chebi:35744	chebi:59644		metacyc	CPD-730;	;pmid	14510562;	;formula	C18H30O3;	;lipid_maps_instance	LMFA02010006
chebi:120765				3-[(3-hydroxy-5-benzotriazolyl)sulfonylamino]benzoic acid		334.309	C1=CC(=CC(=C1)NS(=O)(=O)C2=CC3=C(C=C2)N=NN3O)C(=O)O	InChI=1S/C13H10N4O5S/c18-13(19)8-2-1-3-9(6-8)15-23(21,22)10-4-5-11-12(7-10)17(20)16-14-11/h1-7,15,20H,(H,18,19)	HRMOAPIJRHILKR-UHFFFAOYSA-N	C13H10N4O5S		chebi:35358		lincs	LSM-32207;	;formula	C13H10N4O5S
chebi:75641				holothurin A4 acid		(3beta,12alpha,13xi)-12,17,24-trihydroxy-18-oxo-18,20-epoxylanost-9(11)-en-3-yl 3-O-methyl-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-6-deoxy-beta-D-glucopyranosyl-(1->2)-4-O-sulfo-beta-D-xylopyranoside	[H][C@]1(O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](CO[C@@]1([H])O[C@H]1CC[C@]2(C)C3=C[C@H](O)C45C(=O)O[C@@](C)(CCC(O)C(C)C)[C@@]4(O)CC[C@@]5(C)[C@]3([H])CC[C@@]2([H])C1(C)C)OS(O)(=O)=O	C54H88O27S	InChI=1S/C54H88O27S/c1-22(2)26(57)12-15-52(8)53(67)17-16-51(7)24-10-11-30-49(4,5)32(13-14-50(30,6)25(24)18-31(58)54(51,53)48(66)80-52)76-47-43(35(61)29(21-72-47)81-82(68,69)70)79-44-37(63)36(62)40(23(3)73-44)77-46-39(65)42(34(60)28(20-56)75-46)78-45-38(64)41(71-9)33(59)27(19-55)74-45/h18,22-24,26-47,55-65,67H,10-17,19-21H2,1-9H3,(H,68,69,70)/t23-,24-,26?,27-,28-,29-,30+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45+,46+,47+,50-,51+,52+,53+,54?/m1/s1	1201.32500	XCSKPDHTXAUXHE-WNSJFVIISA-N		chebi:37839		formula	C54H88O27S
chebi:60969				Ac-Cha-Gpg-Disc-Met-NH2		AcChaGpgDiscMetNH2	CSCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(N)=O	C33H50N8O5S	(1S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-N-[(2S)-1-amino-4-(methylsulfanyl)-1-oxobutan-2-yl]isoindoline-1-carboxamide	Ac-(Cha)(Gpg)(Disc)M-NH2	InChI=1S/C33H50N8O5S/c1-20(42)37-26(18-21-8-4-3-5-9-21)30(44)39-27(22-12-15-40(16-13-22)33(35)36)32(46)41-19-23-10-6-7-11-24(23)28(41)31(45)38-25(29(34)43)14-17-47-2/h6-7,10-11,21-22,25-28H,3-5,8-9,12-19H2,1-2H3,(H2,34,43)(H3,35,36)(H,37,42)(H,38,45)(H,39,44)/t25-,26-,27-,28-/m0/s1	670.86600	DOSQIRIQFJYIPS-LJWNLINESA-N		chebi:48030		pmid	17081730;	;formula	C33H50N8O5S
chebi:49161				(6R)-vomifoliol		(4R)-4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one	InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10?,13-/m0/s1	C13H20O3	CC(O)\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C	KPQMCAKZRXOZLB-LWRBJFJMSA-N	224.29610		chebi:28258		formula	C13H20O3
chebi:85374				1-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide		InChI=1S/C18H20N4O3S/c1-3-5-10-22-12-9-7-6-8-11(12)15(23)14(17(22)25)16(24)19-18-21-20-13(4-2)26-18/h6-9,23H,3-5,10H2,1-2H3,(H,19,21,24)	MCULE-4788660545	C18H20N4O3S	AGN-PC-0AAU60	VEVJQQABQPWPRD-UHFFFAOYSA-N	1-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamide	CCCCn1c2ccccc2c(O)c(C(=O)Nc2nnc(CC)s2)c1=O	Oprea1_282997	372.44100	AC1LUO25		chebi:29347		reaxys	26434489;	;formula	C18H20N4O3S;	;pmid	21390037
chebi:48638				5'-phospho-(3'->5')-dinucleotide		5'-phospho-(3'->5')-dinucleotides	5'-phospho-(3'->5')-dinucleotide	pNpN		chebi:48637		
chebi:117729				N-[[(3R,9R,10R)-16-[[4-(dimethylamino)-1-oxobutyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		C35H52N4O6	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	SDZYTDXKXKHZJE-NIWNGRQCSA-N	InChI=1S/C35H52N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-33(41)16-12-19-37(4)5)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)34(42)28-14-8-7-9-15-28/h7-9,14-15,17-18,21,25-27,32,40H,10-13,16,19-20,22-24H2,1-6H3,(H,36,41)/t25-,26+,27-,32+/m1/s1	624.812		chebi:24995		lincs	LSM-29178;	;formula	C35H52N4O6
chebi:92440				N-[5-(2-imidazo[1,2-a]pyrimidinyl)-2-methoxyphenyl]-2-methylpropanamide		InChI=1S/C17H18N4O2/c1-11(2)16(22)19-13-9-12(5-6-15(13)23-3)14-10-21-8-4-7-18-17(21)20-14/h4-11H,1-3H3,(H,19,22)	C17H18N4O2	CC(C)C(=O)NC1=C(C=CC(=C1)C2=CN3C=CC=NC3=N2)OC	310.351	XRYOQOUJMQVCBW-UHFFFAOYSA-N				lincs	LSM-2545;	;formula	C17H18N4O2
chebi:94396				3-methylbutanoic acid [(2R,3S,6S,7R)-3-[[(3-formamido-2-hydroxyphenyl)-oxomethyl]amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] ester		C28H40N2O9	548.626	UIFFUZWRFRDZJC-RBVQMQRASA-N	InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20?,23+,25+/m1/s1	CCCCCCC1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C		chebi:51569		lincs	LSM-5076;	;formula	C28H40N2O9
chebi:115483				2-[1-(4-methoxyphenyl)iminoethyl]indene-1,3-dione		CC(=NC1=CC=C(C=C1)OC)C2C(=O)C3=CC=CC=C3C2=O	VYZZPCGEFWRJMT-UHFFFAOYSA-N	293.317	InChI=1S/C18H15NO3/c1-11(19-12-7-9-13(22-2)10-8-12)16-17(20)14-5-3-4-6-15(14)18(16)21/h3-10,16H,1-2H3	C18H15NO3		chebi:3992	chebi:24789		lincs	LSM-26940;	;formula	C18H15NO3
chebi:69577				3beta,23-dihydroxy-30-nor-olean-12,20-dien-28-oic acid		[H][C@@]12CC(C)=CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O	PJWNQESEBNSLIQ-VZBPFLCRSA-N	C29H44O4	456.65730	InChI=1S/C29H44O4/c1-18-8-13-29(24(32)33)15-14-27(4)19(20(29)16-18)6-7-22-25(2)11-10-23(31)26(3,17-30)21(25)9-12-28(22,27)5/h6,8,20-23,30-31H,7,9-17H2,1-5H3,(H,32,33)/t20-,21+,22+,23-,25-,26-,27+,28+,29-/m0/s1				pmid	21954959;	;formula	C29H44O4
chebi:68888				benarthin		411.40970	RYFDAFYFFUVLNW-QRTLGDNMSA-N	C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(O)=O	N5-(Diaminomethylene)-N2-(2,3-dihydroxybenzoyl)-L-ornithyl-L-threonine	InChI=1S/C17H25N5O7/c1-8(23)12(16(28)29)22-15(27)10(5-3-7-20-17(18)19)21-14(26)9-4-2-6-11(24)13(9)25/h2,4,6,8,10,12,23-25H,3,5,7H2,1H3,(H,21,26)(H,22,27)(H,28,29)(H4,18,19,20)/t8-,10+,12+/m1/s1	L-N-(2,3-dihydroxybenzoyl)arginyl-L-threonine	C17H25N5O7	(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,3-dihydroxybenzoyl)amino]pentanoyl]amino]-3-hydroxybutanoic acid		chebi:16670		chemidplus	0143651450;	;pmid	22014204;	;formula	C17H25N5O7
chebi:105077				1-(1-benzotriazolyl)-3-(2-methylphenoxy)-2-propanol		C16H17N3O2	283.326	CC1=CC=CC=C1OCC(CN2C3=CC=CC=C3N=N2)O	RGCCDLNIENZMLH-UHFFFAOYSA-N	InChI=1S/C16H17N3O2/c1-12-6-2-5-9-16(12)21-11-13(20)10-19-15-8-4-3-7-14(15)17-18-19/h2-9,13,20H,10-11H2,1H3				lincs	LSM-16440;	;formula	C16H17N3O2
chebi:78360				diphenyl sulfone		Sulfobenzide	O=S(=O)(c1ccccc1)c1ccccc1	1,1'-sulfonyldibenzene	diphenyl sulfone	bis-(phenyl)-sulfone	KZTYYGOKRVBIMI-UHFFFAOYSA-N	218.27200	InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H	Diphenylsulfone	C12H10O2S				wikipedia	Diphenyl_sulfone;	;cas	127-63-9;	;pmid	24367520	23535321;	;formula	C12H10O2S;	;reaxys	1910573
chebi:93288				N-(2-methoxyphenyl)-N-[(3-oxo-1-benzothiophen-2-ylidene)amino]acetamide		QYEYTJAHIFEBPH-UHFFFAOYSA-N	InChI=1S/C17H14N2O3S/c1-11(20)19(13-8-4-5-9-14(13)22-2)18-17-16(21)12-7-3-6-10-15(12)23-17/h3-10H,1-2H3	C17H14N2O3S	326.371	CC(=O)N(C1=CC=CC=C1OC)N=C2C(=O)C3=CC=CC=C3S2		chebi:13248	chebi:22160		lincs	LSM-3640;	;formula	C17H14N2O3S
chebi:69319				beilschminol A, rel-		VDZKDMJORWVROZ-IIBDXVJDSA-N	rel-(7R,8R,7'R,8'R)-3-hydroxy-3',4'-methylenedioxy-4,5,5'-trimethoxy-7,7'-epoxylignan	InChI=1S/C22H26O7/c1-11-12(2)20(14-8-17(25-4)22-18(9-14)27-10-28-22)29-19(11)13-6-15(23)21(26-5)16(7-13)24-3/h6-9,11-12,19-20,23H,10H2,1-5H3/t11-,12-,19-,20-/m1/s1	402.43760	C22H26O7	COc1cc(cc(O)c1OC)[C@@H]1O[C@H]([C@H](C)[C@H]1C)c1cc(OC)c2OCOc2c1	rel-2,3-dimethoxy-5-((2R,3R,4R,5R)-5-(7-methoxybenzo[d][1,3]dioxol-5-yl)-3,4-dimethyltetrahydrofuran-2-yl)phenol				pmid	21846089;	;formula	C22H26O7
chebi:74029				3-ethylcytosine		CCn1c(N)ccnc1=O	6-amino-1-ethylpyrimidin-2(1H)-one	BOJJYWPYGHMXDH-UHFFFAOYSA-N	C6H9N3O	InChI=1S/C6H9N3O/c1-2-9-5(7)3-4-8-6(9)10/h3-4H,2,7H2,1H3	139.15520				metacyc	CPD0-1929;	;formula	C6H9N3O;	;reaxys	5503061
chebi:802				19-epi-Cathenamine		InChI=1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3/t12-,15+,19+/m1/s1	BXTHVTLKWJZGAA-YFROIQMUSA-N	C21H22N2O3	350.412	19-epi-Cathenamine	COC(=O)C1=CO[C@H](C)C2=CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12				cas	73326-87-1;	;kegg	C11681;	;formula	C21H22N2O3
chebi:5067				Fisetinidol-4beta-ol		OFZBQQUVMQGHDJ-SOUVJXGZSA-N	290.269	Fisetinin-3,4-diol	C15H14O6	5-Deoxyleucocyanidin	(-)-Mollisacacidin	Fisetinidol-4beta-ol	O[C@H]1[C@@H](O)c2ccc(O)cc2O[C@@H]1c1ccc(O)c(O)c1	InChI=1S/C15H14O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,13-20H/t13-,14-,15+/m0/s1		chebi:60835		cas	967-30-6	34620-73-0;	;kegg	C09736;	;knapsack	C00000962;	;formula	C15H14O6
chebi:91626				1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene		320.041	InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H	JWBOIMRXGHLCPP-UHFFFAOYSA-N	C14H10Cl4	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl				lincs	LSM-1451;	;formula	C14H10Cl4
chebi:124916				3-amino-6-(4-methylsulfonylphenyl)-N-phenyl-2-pyrazinecarboxamide		368.411	InChI=1S/C18H16N4O3S/c1-26(24,25)14-9-7-12(8-10-14)15-11-20-17(19)16(22-15)18(23)21-13-5-3-2-4-6-13/h2-11H,1H3,(H2,19,20)(H,21,23)	DUIHHZKTCSNTGM-UHFFFAOYSA-N	C18H16N4O3S	CS(=O)(=O)C1=CC=C(C=C1)C2=CN=C(C(=N2)C(=O)NC3=CC=CC=C3)N				lincs	LSM-36358;	;formula	C18H16N4O3S
chebi:116619				3-(1-azepanyl)-4-chloro-1-(2-methylphenyl)pyrrole-2,5-dione		InChI=1S/C17H19ClN2O2/c1-12-8-4-5-9-13(12)20-16(21)14(18)15(17(20)22)19-10-6-2-3-7-11-19/h4-5,8-9H,2-3,6-7,10-11H2,1H3	C17H19ClN2O2	RPUTUZDJJXOQOU-UHFFFAOYSA-N	318.799	CC1=CC=CC=C1N2C(=O)C(=C(C2=O)Cl)N3CCCCCC3		chebi:23763		lincs	LSM-28074;	;formula	C17H19ClN2O2
chebi:115397				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		OLNTYBWXSHFDFU-IQLGONJTSA-N	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C	InChI=1S/C32H40N4O4/c1-6-31(37)34-26-14-15-29-27(17-26)32(38)35(4)20-30(39-5)22(2)18-36(23(3)21-40-29)19-24-10-12-25(13-11-24)28-9-7-8-16-33-28/h7-17,22-23,30H,6,18-21H2,1-5H3,(H,34,37)/t22-,23-,30-/m1/s1	544.686	C32H40N4O4		chebi:24995		lincs	LSM-26854;	;formula	C32H40N4O4
chebi:25448				myo-inositol phosphate		myo-inositol phosphates	myo-inositol phosphate	myo inositol phosphates				pmid	1694860;	;formula	
chebi:92370				(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]propanoic acid		InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/t16-/m1/s1	C18H16O8	C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O	360.316	DOUMFZQKYFQNTF-MRXNPFEDSA-N		chebi:24689		lincs	LSM-2455;	;formula	C18H16O8
chebi:92136				N-[1-(4-acetamidophenyl)ethylideneamino]cyclopentanecarboxamide		VMSMDDNIQBHEBW-UHFFFAOYSA-N	287.357	C16H21N3O2	InChI=1S/C16H21N3O2/c1-11(18-19-16(21)14-5-3-4-6-14)13-7-9-15(10-8-13)17-12(2)20/h7-10,14H,3-6H2,1-2H3,(H,17,20)(H,19,21)	CC(=NNC(=O)C1CCCC1)C2=CC=C(C=C2)NC(=O)C		chebi:13248	chebi:22160		lincs	LSM-2152;	;formula	C16H21N3O2
chebi:84998				alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/22:1)		C58H107NO18	Gb3(d18:1/22:1)	1106.46608	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O		chebi:36508		formula	C58H107NO18
chebi:50418				4-hydroxyphenylglycine		para-hydroxyphenylglycine	InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)	NC(C(O)=O)c1ccc(O)cc1	PHPG	C8H9NO3	amino(4-hydroxyphenyl)ethanoic acid	p-hydroxyphenylglycine	167.16200	LJCWONGJFPCTTL-UHFFFAOYSA-N	amino(4-hydroxyphenyl)acetic acid		chebi:24662		beilstein	513130;	;formula	C8H9NO3
chebi:27014				tocoquinone-10		vitamin E2	tocoquinone-10		chebi:27015		
chebi:101533				2-[(3S,6aR,8R,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		C1C[C@@H]2[C@H](COC[C@H](CN2)O)O[C@H]1CC(=O)NC3CC4=CC=CC=C4C3	VINMFOKKSKWMTO-MANSERQUSA-N	360.448	C20H28N2O4	InChI=1S/C20H28N2O4/c23-16-10-21-18-6-5-17(26-19(18)12-25-11-16)9-20(24)22-15-7-13-3-1-2-4-14(13)8-15/h1-4,15-19,21,23H,5-12H2,(H,22,24)/t16-,17+,18+,19-/m0/s1				lincs	LSM-12896;	;formula	C20H28N2O4
chebi:94550				N-[2-methyl-5-[oxo-[3-(1-oxoprop-2-enylamino)-5-(trifluoromethyl)anilino]methyl]phenyl]-5-isoxazolecarboxamide		C22H17F3N4O4	InChI=1S/C22H17F3N4O4/c1-3-19(30)27-15-9-14(22(23,24)25)10-16(11-15)28-20(31)13-5-4-12(2)17(8-13)29-21(32)18-6-7-26-33-18/h3-11H,1H2,2H3,(H,27,30)(H,28,31)(H,29,32)	458.391	UASQUKUDXJFTCO-UHFFFAOYSA-N	CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)NC(=O)C=C)NC(=O)C3=CC=NO3		chebi:22702		lincs	LSM-5394;	;formula	C22H17F3N4O4
chebi:76536				(3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA		(3R,8Z,11Z,14Z)-3-hydroxyeicosatrienoyl-CoA	GFVFSXUAKLZOGC-NULWUIHISA-N	CCCCC\\C=C/C\\C=C/C\\C=C/CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(3R,8Z,11Z,14Z)-3-hydroxyeicosatrienoyl-coenzyme A	(3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-coenzyme A	InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-15,27-30,34-36,40,49,52-53H,4-7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b9-8-,12-11-,15-14-/t29-,30-,34-,35-,36+,40-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,8Z,11Z,14Z)-3-hydroxyicosa-8,11,14-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	1072.00100	C41H68N7O18P3S		chebi:15456	chebi:51006	chebi:20060	chebi:33184		formula	C41H68N7O18P3S
chebi:115136				1-(3,5-dimethyl-4-isoxazolyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		UPIUFFQPNYDCFX-MFEFFIJZSA-N	CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@H]1C)C)OC)C	501.619	C26H39N5O5	InChI=1S/C26H39N5O5/c1-8-11-31-13-16(2)23(34-7)14-30(6)25(32)21-10-9-20(12-22(21)35-15-17(31)3)27-26(33)28-24-18(4)29-36-19(24)5/h9-10,12,16-17,23H,8,11,13-15H2,1-7H3,(H2,27,28,33)/t16-,17+,23-/m0/s1		chebi:24995		lincs	LSM-26597;	;formula	C26H39N5O5
chebi:36067				prostaglandins Fbeta		C5H8O2R2	100.11580	O[C@@H]1C[C@@H](O)[C@H]([*])[C@H]1[*]		chebi:26340		formula	C5H8O2R2
chebi:130767				[(1R,2aS,8bS)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(4-oxanyl)methanone		426.937	KGAZZJOVSJKWCZ-VJBWXMMDSA-N	C1COCCC1C(=O)N2C[C@@H]3[C@@H]([C@@H](N3CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C52	C24H27ClN2O3	InChI=1S/C24H27ClN2O3/c25-18-7-5-16(6-8-18)13-26-21-14-27(24(29)17-9-11-30-12-10-17)20-4-2-1-3-19(20)23(21)22(26)15-28/h1-8,17,21-23,28H,9-15H2/t21-,22+,23+/m1/s1				lincs	LSM-42316;	;formula	C24H27ClN2O3
chebi:86847				lignin cw compound-3033		InChI=1S/C20H18O6/c1-25-17-11-13(5-3-7-21)9-15(19(17)23)16-10-14(6-4-8-22)12-18(26-2)20(16)24/h3-12,23-24H,1-2H3/b5-3+,6-4+	354.110338296	BXGJFNPJWJYPAB-GGWOSOGESA-N	C20H18O6	COC1=CC(\\C=C\\C=O)=CC(C=2C=C(\\C=C\\C=O)C=C(C2O)OC)=C1O				formula	C20H18O6
chebi:6857				Methyl cinnamate		Methyl cinnamate	162.186	InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+	CCRCUPLGCSFEDV-BQYQJAHWSA-N	COC(=O)\\C=C\\c1ccccc1	C10H10O2		chebi:17958	chebi:25248		kegg	C06358;	;formula	C10H10O2
chebi:61119				dTDP-rhamnose		InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7?,8-,9+,10+,11?,12?,13?,15?/m0/s1	ZOSQFDVXNQFKBY-ZORVDHEWSA-N	thymidine diphosphate rhamnose	548.32960	CC1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)C(O)C(O)C1O	C16H26N2O15P2				formula	C16H26N2O15P2
chebi:85069				chlorotrimethylsilane		TMS-Cl	C[Si](C)(C)Cl	IJOOHPMOJXWVHK-UHFFFAOYSA-N	(CH3)3SiCl	chloro(trimethyl)silane	C3H9ClSi	TMCS	Monochlorotrimethylsilicon	TMSCl	Monochlorotrimethylsilane	Me3SiCl	Trimethylsilane chloride	InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3	trimethylchlorosilane	108.64200	Trimethyl chlorosilane	trimethylsilyl chloride				cas	75-77-4;	;reaxys	1209232;	;formula	C3H9ClSi
chebi:68107				Marianin A		C20H24O4	CC(C)=CCOc1cc(C)c2c(OCC=C(C)C)cc(=O)oc2c1	InChI=1S/C20H24O4/c1-13(2)6-8-22-16-10-15(5)20-17(23-9-7-14(3)4)12-19(21)24-18(20)11-16/h6-7,10-12H,8-9H2,1-5H3	YYRFSVLPVFHWOJ-UHFFFAOYSA-N	5-Methyl-4,7-bis[(3-methyl-2-buten-1-yl)oxy]-2H-chromen-2-one	328.40220				pmid	21488655;	;formula	C20H24O4
chebi:69352				mitchellene D		C[C@H]([C@H]1CC[C@H](C)[C@@H]2CCC(=C[C@H]12)C(O)=O)C(O)=O	InChI=1S/C15H22O4/c1-8-3-5-12(9(2)14(16)17)13-7-10(15(18)19)4-6-11(8)13/h7-9,11-13H,3-6H2,1-2H3,(H,16,17)(H,18,19)/t8-,9+,11-,12+,13-/m0/s1	266.33280	rel-(4aS,5S,8S,8aS)-8-[(1R)-1-carboxyethyl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid	KRUUDBOQHFKKKU-SNCMFLLNSA-N	C15H22O4		chebi:35692		reaxys	21902567;	;formula	C15H22O4;	;pmid	21877688
chebi:9337				sulfathiazole		C=1(C=CC(=CC1)N)S(NC2=NC=CS2)(=O)=O	sulfathiazole	sulfthiazole	2-(p-Aminobenzenesulphonamido)thiazole	2-Sulfonamidothiazole	sulfathiazol	JNMRHUJNCSQMMB-UHFFFAOYSA-N	Sulfatiazol	255.319	C9H9N3O2S2	InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)	4-amino-N-1,3-thiazol-2-ylbenzenesulfonamide	2-Sulfanilamidothiazole	4-Amino-N-2-thiazolylbenzenesulfonamide	2-(p-Aminobenzenesulfonamido)thiazole	sulfathiazolum	N(1)-2-Thiazolylsulfanilamide	Sulphathiazole	2-Sulfanilamidothiazol	2-(Sulfanilylamino)thiazole	Sulfanilamidothiazole		chebi:87228	chebi:35358		wikipedia	Sulfathiazole;	;lincs	LSM-5327;	;kegg	D01047	C11169;	;formula	C9H9N3O2S2;	;beilstein	226178;	;patent	US2362087	GB517272	US4665100;	;reaxys	226178;	;cas	72-14-0;	;hmdb	HMDB15619;	;gmelin	218965;	;drugbank	DB06147;	;pmid	7486915	11431418
chebi:115236				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		C26H38F3N3O4	513.594	GMUJITXJIMGEOF-PMAPCBKXSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	InChI=1S/C26H38F3N3O4/c1-17-14-32(12-11-26(27,28)29)18(2)16-36-22-13-20(30-24(33)19-7-5-6-8-19)9-10-21(22)25(34)31(3)15-23(17)35-4/h9-10,13,17-19,23H,5-8,11-12,14-16H2,1-4H3,(H,30,33)/t17-,18-,23-/m1/s1		chebi:24995		lincs	LSM-26694;	;formula	C26H38F3N3O4
chebi:17298		chebi:23878	chebi:14195	chebi:4687	chebi:14196		dolichyl D-xylosyl phosphate		(C5H8)nC25H45O8P	alpha-(3-methylbut-2-en-1-yl)-omega-{4-[(D-xylopyranosyloxy)(hydroxy)phosphoryloxy]-2-methylbutyl}poly[(2E)-2-methylbut-2-ene-1,4-diyl]	dolichyl D-xylosyl phosphates		chebi:23875	chebi:26185		kegg	C01191;	;formula	(C5H8)nC25H45O8P
chebi:62328				[6)-alpha-D-Galp-(1->4)-alpha-D-NeupAc-(2->]n		meningococcal polysaccharide W-135	[->6)-alpha-D-Galp-(1->4)-alpha-D-NeupAc-(2->]n	[->6)-alpha-D-Gal-(1->4)-alpha-D-NeuAc-(2->]n	Neisseria meningitidis group W-135 polysaccharide	N. meningitidis group W-135 polysaccharide	[6)-alpha-D-Gal-(1->4)-alpha-D-NeuAc-(2->]n	(C17H27NO13)n				pmid	17804612;	;formula	(C17H27NO13)n
chebi:91799				1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-(1-oxo-2,2-diphenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid		InChI=1S/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)	CC1=C(C=CC(=C1)CN2C=NC3=C2CC(N(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O)N(C)C	YSTVFDAKLDMYCR-UHFFFAOYSA-N	508.612	C31H32N4O3				lincs	LSM-1696;	;formula	C31H32N4O3
chebi:88828				Isooctanedioldibutyrate		CCC(C)(CCC(C)(CC)O)O	C10H22O2	3,6-dimethyloctane-3,6-diol	InChI=1S/C10H22O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-8H2,1-4H3	Isooctanedioldibutyric acid	174.281	WMEDSSFYIKNTNG-UHFFFAOYSA-N		chebi:26878		hmdb	HMDB61936;	;pmid	20809147;	;formula	C10H22O2
chebi:84064				myristyl palmitate		Palmitic acid, tetradecyl ester	CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC	452.79620	Hexadecanoic acid, tetradecyl ester	tetradecanyl hexadecanoate	Tetradecyl palmitate	UULYVBBLIYLRCU-UHFFFAOYSA-N	InChI=1S/C30H60O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30(31)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-29H2,1-2H3	C30H60O2		chebi:25835	chebi:10036		cas	4536-26-9;	;pmid	20195781	15070765;	;formula	C30H60O2;	;reaxys	1803674
chebi:98984				N-[(4R,7S,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		502.561	InChI=1S/C25H34N4O7/c1-15-11-29(23(30)14-33-5)16(2)13-35-21-8-7-18(26-24(31)20-9-17(3)36-27-20)10-19(21)25(32)28(4)12-22(15)34-6/h7-10,15-16,22H,11-14H2,1-6H3,(H,26,31)/t15-,16+,22-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	QUVWWXZLNVGVGD-DMPWYTOCSA-N	C25H34N4O7		chebi:24995		lincs	LSM-10363;	;formula	C25H34N4O7
chebi:11909				3beta-hydroxy-5alpha-pregnan-20-one		3beta-hydroxy-5alpha-pregnane-20-one	3beta-hydroxy-5alpha-pregnan-20-one	(3beta,5alpha)-3-hydroxypregnan-20-one	5alpha-pregnan-3beta-ol-20-one	3beta-Hydroxy-5alpha-pregnane-20-one	AURFZBICLPNKBZ-FZCSVUEKSA-N	318.49346	C21H34O2	InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1	allopregnan-3beta-ol-20-one	[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2		chebi:50170		beilstein	2219963;	;cas	516-55-2;	;kegg	C15484;	;formula	C21H34O2
chebi:94251				3-bromo-7-[[5-(2-nitrophenyl)-2-furanyl]methylidene]-8-thiazolo[4,5]imidazo[1,2-b]pyridinone		C1=CC=C(C(=C1)C2=CC=C(O2)C=C3C(=O)N4C5=NC=C(C=C5N=C4S3)Br)[N+](=O)[O-]	469.269	InChI=1S/C19H9BrN4O4S/c20-10-7-13-17(21-9-10)23-18(25)16(29-19(23)22-13)8-11-5-6-15(28-11)12-3-1-2-4-14(12)24(26)27/h1-9H	DQOOAEOXHMQCIQ-UHFFFAOYSA-N	C19H9BrN4O4S				lincs	LSM-4874;	;formula	C19H9BrN4O4S
chebi:89885				Tetrahydro-2,5-furan-diacetic acid		188.178	CVYAVSIMBYOCGA-UHFFFAOYSA-N	OC(=O)CC1CCC(CC(O)=O)O1	2-[5-(carboxymethyl)oxolan-2-yl]acetic acid	InChI=1S/C8H12O5/c9-7(10)3-5-1-2-6(13-5)4-8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)	C8H12O5		chebi:35692		hmdb	HMDB59767;	;pmid	2338430;	;formula	C8H12O5
chebi:98942				LSM-10321		FVDKOQJIZWFRLQ-JFJDKTSWSA-N	448.490	InChI=1S/C25H25FN4O3/c26-17-3-1-16(2-4-17)18-5-6-21-23-22(19(14-31)20(29-23)13-30(21)25(18)33)24(32)28-12-9-15-7-10-27-11-8-15/h1-8,10-11,19-20,22-23,29,31H,9,12-14H2,(H,28,32)/t19-,20-,22+,23+/m0/s1	C25H25FN4O3	C1[C@H]2[C@@H]([C@H]([C@H](N2)C3=CC=C(C(=O)N31)C4=CC=C(C=C4)F)C(=O)NCCC5=CC=NC=C5)CO				lincs	LSM-10321;	;formula	C25H25FN4O3
chebi:69266				Herdmanine A		NC(=N)NCCC[C@@H](NC(=O)c1ccc(OC(=O)c2c[nH]c3ccccc23)cc1)C(O)=O	437.44850	InChI=1S/C22H23N5O5/c23-22(24)25-11-3-6-18(20(29)30)27-19(28)13-7-9-14(10-8-13)32-21(31)16-12-26-17-5-2-1-4-15(16)17/h1-2,4-5,7-10,12,18,26H,3,6,11H2,(H,27,28)(H,29,30)(H4,23,24,25)/t18-/m1/s1	(2R)-5-(diaminomethylideneamino)-2-[[4-(1H-indole-3-carbonyloxy)benzoyl]amino]pentanoic acid	C22H23N5O5	N2-{4-[(1H-Indol-3-ylcarbonyl)oxy]benzoyl}-D-arginine	WFXCKNBSVBTDLA-GOSISDBHSA-N		chebi:15778	chebi:38064		pmid	21770369;	;formula	C22H23N5O5
chebi:30614				benzo[a]pyrene diol epoxide I		BP 7,8-Diol-9,10-epoxide 2	302.32336	BPDE	7,8-Dihydro-7,8-dihydroxybenzo[a]pyrene 9,10-oxide	7,8,8a,9a-tetrahydrobenzo[10,11]chryseno[3,4-b]oxirene-7,8-diol	7,8,8a,9a-tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol	InChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H	OC1C(O)c2cc3ccc4cccc5ccc(c2C2OC12)c3c45	C20H14O3	Benzo(a)pyrene diol epoxide	benzo(a)pyrene diolepoxide I	DQEPMTIXHXSFOR-UHFFFAOYSA-N		chebi:32955		beilstein	1353131;	;cas	58917-67-2	55097-80-8;	;kegg	C14853;	;formula	C20H14O3
chebi:86817				lignin cw compound-294		WIUNVYAZAJZXPA-UHFFFAOYSA-N	C15H20O6	InChI=1S/C15H20O6/c1-6-12(20-9(2)16)11-7-13(18-4)15(21-10(3)17)14(8-11)19-5/h7-8,12H,6H2,1-5H3	CCC(C1=CC(=C(C(=C1)OC)OC(C)=O)OC)OC(C)=O	296.12598835999995		chebi:36054		formula	C15H20O6
chebi:97957				N-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide		InChI=1S/C25H37N5O5S/c1-17-11-30(12-19-6-7-19)18(2)15-35-22-9-8-20(27-36(32,33)24-14-28(3)16-26-24)10-21(22)25(31)29(4)13-23(17)34-5/h8-10,14,16-19,23,27H,6-7,11-13,15H2,1-5H3/t17-,18-,23+/m0/s1	519.659	C25H37N5O5S	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4CC4	QARSUPNDRVVANH-IUKKYPGJSA-N		chebi:24995		lincs	LSM-9336;	;formula	C25H37N5O5S
chebi:112004				2-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		YLSSHOUFIJNTGO-IPVFLDMMSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CCC3=CC=CC=C3	InChI=1S/C28H39N3O5/c1-20-16-31(14-13-22-9-7-6-8-10-22)21(2)18-36-25-12-11-23(29-27(32)19-34-4)15-24(25)28(33)30(3)17-26(20)35-5/h6-12,15,20-21,26H,13-14,16-19H2,1-5H3,(H,29,32)/t20-,21-,26-/m1/s1	C28H39N3O5	497.627		chebi:24995		lincs	LSM-23417;	;formula	C28H39N3O5
chebi:70688				(-)-(3S)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol		InChI=1S/C19H22O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h1,3,5-6,8-10,12-13,16,20-23H,2,4,7,11H2/b3-1+/t16-/m0/s1	314.37560	4-[(3S,6E)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-en-1-yl]benzene-1,2-diol	O[C@@H](CC\\C=C\\c1ccc(O)cc1)CCc1ccc(O)c(O)c1	RECNHCLFPNYLCU-VQRJYJFOSA-N	C19H22O4		chebi:35681		reaxys	21038424;	;formula	C19H22O4
chebi:123508				N-[(2S,3R,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(2-pyridinyl)acetamide		C1C[C@H]([C@H](O[C@@H]1CCNS(=O)(=O)C2=CC=CC(=C2)F)CO)NC(=O)CC3=CC=CC=N3	InChI=1S/C21H26FN3O5S/c22-15-4-3-6-18(12-15)31(28,29)24-11-9-17-7-8-19(20(14-26)30-17)25-21(27)13-16-5-1-2-10-23-16/h1-6,10,12,17,19-20,24,26H,7-9,11,13-14H2,(H,25,27)/t17-,19+,20+/m0/s1	451.514	C21H26FN3O5S	OMLBRAKSFMXGRQ-DFQSSKMNSA-N				lincs	LSM-34950;	;formula	C21H26FN3O5S
chebi:60563				D-alpha-D-Hepp-(1->6)-beta-D-Glcp		D-glycero-alpha-D-manno-heptosyl-(1->6)-beta-D-glucose	YIJSCBWJYZFUTI-SEWDUDBHSA-N	InChI=1S/C13H24O12/c14-1-3(15)11-8(19)7(18)10(21)13(25-11)23-2-4-5(16)6(17)9(20)12(22)24-4/h3-22H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11-,12-,13+/m1/s1	[H][C@@]1(O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO	372.32250	6-O-D-glycero-alpha-D-manno-heptopyranosyl-beta-D-glucopyranose	D-glycero-alpha-D-manno-heptopyranosyl-(1->6)-beta-D-glucopyranose	D-alpha-D-Hep-(1->6)-beta-D-Glc	C13H24O12				pmid	9234768;	;formula	C13H24O12
chebi:122294				2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[(2-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		439.505	InChI=1S/C24H29N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-13,16,18,20,22,28H,14-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18+,20+,22+/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3OC	C24H29N3O5	WADXMENNSPGANR-NTPMHYTDSA-N				lincs	LSM-33737;	;formula	C24H29N3O5
chebi:114327				2-(3-ethoxycarbonyl-2-methyl-5-phenyl-1-pyrrolyl)acetic acid		287.311	BNYIGLLVRXMHSH-UHFFFAOYSA-N	C16H17NO4	InChI=1S/C16H17NO4/c1-3-21-16(20)13-9-14(12-7-5-4-6-8-12)17(11(13)2)10-15(18)19/h4-9H,3,10H2,1-2H3,(H,18,19)	CCOC(=O)C1=C(N(C(=C1)C2=CC=CC=C2)CC(=O)O)C				lincs	LSM-25787;	;formula	C16H17NO4
chebi:48451				pyrimidinecarboxylate ester		pyrimidinecarboxylate esters		chebi:33308		formula	
chebi:8208				Pilocereine		AFQDIEHIPKSXRL-UHFFFAOYSA-N	InChI=1S/C45H65N3O6/c1-26(2)19-33-32-25-37(36(50-10)22-29(32)13-16-46(33)7)53-45-41-31(15-18-48(9)35(41)21-28(5)6)24-39(52-12)43(45)54-44-40-30(23-38(51-11)42(44)49)14-17-47(8)34(40)20-27(3)4/h22-28,33-35,49H,13-21H2,1-12H3	744.016	Pilocereine	C45H65N3O6	COc1cc2CCN(C)C(CC(C)C)c2cc1Oc1c(Oc2c(O)c(OC)cc3CCN(C)C(CC(C)C)c23)c(OC)cc2CCN(C)C(CC(C)C)c12		chebi:35618		cas	2552-47-8;	;kegg	C09609;	;knapsack	C00001903;	;formula	C45H65N3O6
chebi:16332		chebi:4269	chebi:21121	chebi:13036		D-xylulose 5-phosphate		5-O-phosphono-D-threo-pentos-2-ulose	FNZLKVNUWIIPSJ-RFZPGFLSSA-N	D-xylulose 5-(dihydrogen phosphate)	5-O-phosphono-D-xylulose	OCC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O	InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m1/s1	D-threo-pentos-2-ulose 5-(dihydrogen phosphate)	230.10980	D-Xylulose 5-phosphate	D-Xylulose-5-phosphate	C5H11O8P		chebi:27354		cas	60802-29-1;	;kegg	C00231;	;formula	C5H11O8P;	;beilstein	1913425;	;reaxys	1913425;	;knapsack	C00019693
chebi:55513				2-deoxy-D-ribofuranose 5-phosphate		C5H11O7P	2-deoxy-D-erythro-pentofuranose 5-(dihydrogen phosphate)	2-deoxy-5-O-phosphono-D-erythro-pentofuranose	KKZFLSZAWCYPOC-PYHARJCCSA-N	OC1C[C@H](O)[C@@H](COP(O)(O)=O)O1	InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5?/m0/s1	214.11040		chebi:16132		beilstein	2505577;	;kegg	C00673;	;formula	C5H11O7P
chebi:101084				(3R,6aR,8S,10aR)-8-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		SSPYWNJKRFMGCQ-LULLPPNCSA-N	C21H31N3O6	421.488	CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)NC3=CC(=CC=C3)OC)O	InChI=1S/C21H31N3O6/c1-23(2)20(26)10-17-7-8-18-19(30-17)13-29-12-15(25)11-24(18)21(27)22-14-5-4-6-16(9-14)28-3/h4-6,9,15,17-19,25H,7-8,10-13H2,1-3H3,(H,22,27)/t15-,17+,18-,19+/m1/s1				lincs	LSM-12456;	;formula	C21H31N3O6
chebi:68324				bastadin 6		PKTKAHOYUVDXHU-ADHDEERNSA-N	InChI=1S/C34H26Br6N4O8/c35-19-3-1-18-6-8-42-34(48)24(44-50)13-16-9-20(36)29(45)26(14-16)52-31-21(37)10-15(11-22(31)38)12-23(43-49)33(47)41-7-5-17-2-4-25(30(46)27(17)39)51-32(19)28(18)40/h1-4,9-11,14,45-46,49-50H,5-8,12-13H2,(H,41,47)(H,42,48)/b43-23+,44-24+	C34H26Br6N4O8	1098.01600	bastadin-6	(12E,25E)-4,16,21,31,36,38-hexabromo-17,32-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2(20,23).1(3,7).1(14,18)]octatriaconta-1(32),3(38),4,6,14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione	O\\N=C1/Cc2cc(Br)c(Oc3cc(C\\C(C(=O)NCCc4ccc(Br)c(Oc5ccc(CCNC1=O)c(Br)c5O)c4Br)=N/O)cc(Br)c3O)c(Br)c2		chebi:24983	chebi:24995	chebi:37407		pmid	21214221;	;formula	C34H26Br6N4O8;	;reaxys	4226682
chebi:44604				6-[(4-hydroxy-3-nitrophenyl)acetamido]caproic acid		4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID	XAYGJFACOIKJCT-UHFFFAOYSA-N	6-[2-(4-hydroxy-3-nitrophenyl)acetamido]hexanoic acid	OC(=O)CCCCCNC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O	InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)	310.30250	C14H18N2O6	6-{[(4-hydroxy-3-nitrophenyl)acetyl]amino}hexanoic acid		chebi:86421	chebi:51569		pdbechem	NP;	;formula	C14H18N2O6
chebi:10339				alpha-Vetivone		218.335	C15H22O	NIIPDXITZPFFTE-ABAIWWIYSA-N	alpha-Vetivone	C[C@@H]1CC(=O)C=C2CCC(C[C@@]12C)=C(C)C	InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3/t11-,15+/m1/s1				cas	15764-04-2;	;kegg	C09744;	;knapsack	C00003198;	;formula	C15H22O
chebi:75267				pipacycline(1+)		[H+].[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCN(CCO)CC1)=C(O)[C@H]2N(C)C	XATZHCXBMKRRDO-REHNUXHNSA-O	587.64140	C29H39N4O9	pipacycline cation	InChI=1S/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,22,34-35,37-38,41-42H,7-14H2,1-3H3,(H,30,40)/p+1/t16-,17-,22-,28+,29-/m0/s1				formula	C29H39N4O9
chebi:133840				yanuthone E		FNYGZAACUPOPCK-UUISPAEBSA-N	504.613	C28H40O8	InChI=1S/C28H40O8/c1-18(2)8-6-9-19(3)10-7-11-20(4)12-13-28-22(29)14-21(25(33)26(28)36-28)17-35-24(32)16-27(5,34)15-23(30)31/h8,10,12,14,25-26,33-34H,6-7,9,11,13,15-17H2,1-5H3,(H,30,31)/b19-10+,20-12+/t25-,26-,27?,28+/m1/s1	C/C(=C\\CC\\C(\\C)=C\\C[C@]12C(C=C([C@H]([C@H]1O2)O)COC(CC(CC(O)=O)(C)O)=O)=O)/CCC=C(C)C		chebi:133075		formula	C28H40O8
chebi:16533		chebi:6311	chebi:43813	chebi:21408	chebi:13180		L-tryptophanamide		JLSKPBDKNIXMBS-VIFPVBQESA-N	203.24054	(S)-alpha-Amino-1H-indole-3-propionamide	L-tryptophan amide	L-Tryptophanamide	(2S)-2-amino-3-(1H-indol-3-yl)propanamide	C11H13N3O	N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1		chebi:22475		pdbechem	LTN;	;kegg	C00977;	;hmdb	HMDB13318;	;formula	C11H13N3O;	;cas	20696-57-5;	;drugbank	DB04537;	;metacyc	CPD-584;	;pmid	19309105
chebi:102061				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F	SYQUHMCSVCULSJ-ZVMBZZGVSA-N	InChI=1S/C30H30F3N3O6/c1-40-24-5-3-2-4-17(24)15-34-27(38)14-21-13-23-22-12-20(10-11-25(22)42-28(23)26(16-37)41-21)36-29(39)35-19-8-6-18(7-9-19)30(31,32)33/h2-12,21,23,26,28,37H,13-16H2,1H3,(H,34,38)(H2,35,36,39)/t21-,23-,26-,28+/m0/s1	585.572	C30H30F3N3O6				lincs	LSM-13421;	;formula	C30H30F3N3O6
chebi:120477				N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyrazinecarboxamide		302.353	C14H14N4O2S	InChI=1S/C14H14N4O2S/c15-12(19)11-8-3-1-2-4-10(8)21-14(11)18-13(20)9-7-16-5-6-17-9/h5-7H,1-4H2,(H2,15,19)(H,18,20)	C1CCC2=C(C1)C(=C(S2)NC(=O)C3=NC=CN=C3)C(=O)N	QLVGBOYXFQCZTK-UHFFFAOYSA-N		chebi:37622		lincs	LSM-31920;	;formula	C14H14N4O2S
chebi:96736				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,1-dimethyl-6-indolecarboxamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)N=N2)[C@@H](C)CO	C26H36N6O4	InChI=1S/C26H36N6O4/c1-18-13-32(19(2)16-33)25(34)6-5-10-31-14-22(27-28-31)17-36-24(18)15-30(4)26(35)21-8-7-20-9-11-29(3)23(20)12-21/h7-9,11-12,14,18-19,24,33H,5-6,10,13,15-17H2,1-4H3/t18-,19+,24+/m1/s1	BWTMYHAPSQQINJ-IMWIBFENSA-N	496.603		chebi:24995		lincs	LSM-8115;	;formula	C26H36N6O4
chebi:104466				1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C21H34N4O4/c1-13(2)23-21(27)24-16-7-8-18-17(9-16)20(26)25(5)11-19(28-6)14(3)10-22-15(4)12-29-18/h7-9,13-15,19,22H,10-12H2,1-6H3,(H2,23,24,27)/t14-,15+,19-/m1/s1	C21H34N4O4	PXLHMJKVTIIEQJ-ZRGWGRIASA-N	406.520		chebi:24995		lincs	LSM-15830;	;formula	C21H34N4O4
chebi:60728				N-acetylprocainamide		KEECCEWTUVWFCV-UHFFFAOYSA-N	4'-((2-(Diethylamino)ethyl)carbamoyl)acetanilide	C15H23N3O2	CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1	acecainida	acecainidum	4-acetamido-N-[2-(diethylamino)ethyl]benzamide	Acekainid	277.36200	NAPA	N-Acetyloprokainamid	InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-15(20)13-6-8-14(9-7-13)17-12(3)19/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19)	acecainide		chebi:22160	chebi:22702		cas	32795-44-1;	;reaxys	2868559;	;formula	C15H23N3O2;	;pmid	11602820	10368311	16183854	15007104	16012869	11384853	10664535	15732917	18788725
chebi:66396				monodictyochromone A		InChI=1S/C30H30O11/c1-12-7-15(31)23-17(33)10-30(4,28-16(32)9-21(36)39-28)41-26(23)22(12)14-5-6-19-24(25(14)37)18(34)11-29(3,40-19)27-13(2)8-20(35)38-27/h5-7,13,16,27-28,31-32,37H,8-11H2,1-4H3/t13-,16+,27+,28+,29+,30-/m0/s1	(2R,2'S)-5,5'-dihydroxy-2'-[(2R,3R)-3-hydroxy-5-oxotetrahydrofuran-2-yl]-2,2',7'-trimethyl-2-[(2R,3S)-3-methyl-5-oxotetrahydrofuran-2-yl]-2,2',3,3'-tetrahydro-4H,4'H-6,8'-bichromene-4,4'-dione	C30H30O11	PWCVOPRZVQEZQR-QICUOKTJSA-N	[H][C@]1(OC(=O)C[C@@H]1C)[C@@]1(C)CC(=O)c2c(O1)ccc(c2O)-c1c(C)cc(O)c2C(=O)C[C@](C)(Oc12)[C@]1([H])OC(=O)C[C@H]1O	566.55260		chebi:38763	chebi:37581	chebi:35681		pmid	18939864;	;formula	C30H30O11
chebi:36069				tridecaatomic aluminium		tridecaatomic aluminum	Al13				formula	Al13
chebi:68121				Julocrotine		C18H24N2O3	InChI=1S/C18H24N2O3/c1-3-13(2)17(22)19-15-9-10-16(21)20(18(15)23)12-11-14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3,(H,19,22)	N-[2,6-Dioxo-1-(2-phenylethyl)-3-piperidinyl]-2-methylbutanamide	ASALPLLZVFIFMF-UHFFFAOYSA-N	CCC(C)C(=O)NC1CCC(=O)N(CCc2ccccc2)C1=O	316.39480		chebi:51569		pmid	21545108;	;formula	C18H24N2O3
chebi:83500				tritosulfuron		C13H9F6N5O4S	445.29700	COc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(n1)C(F)(F)F	N-{[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl}-2-(trifluoromethyl)benzenesulfonamide	1-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)benzenesulfonyl]urea	InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)	KVEQCVKVIFQSGC-UHFFFAOYSA-N		chebi:35618	chebi:35358		pesticides	tritosulfuron;	;formula	C13H9F6N5O4S;	;cas	142469-14-5;	;patent	EA013226	NZ541924	NZ570537;	;pmid	17311398;	;reaxys	11343519
chebi:1322				3',4'-Anhydrovinblastine		C46H56N4O8	FFRFGVHNKJYNOV-DOVUUNBWSA-N	3',4'-Anhydrovinblastine	792.961	InChI=1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3/t29-,38+,39-,40-,43-,44-,45+,46+/m1/s1	CCC1=C[C@H]2C[N@@](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC				cas	38390-45-3;	;kegg	C11641;	;formula	C46H56N4O8
chebi:127077				(2R)-2-[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC=CC=C3F)[C@H](C)CO	FMAAXSCNYRSPNB-IPVFLDMMSA-N	C27H36FN3O4S	InChI=1S/C27H36FN3O4S/c1-20-16-31(21(2)19-32)36(33,34)27-13-12-22(9-8-14-29(3)4)15-25(27)35-26(20)18-30(5)17-23-10-6-7-11-24(23)28/h6-7,10-13,15,20-21,26,32H,14,16-19H2,1-5H3/t20-,21-,26-/m1/s1	517.658				lincs	LSM-38640;	;formula	C27H36FN3O4S
chebi:113666				(2R,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		VHHIAINGBKGYCV-PNCHPQGNSA-N	InChI=1S/C24H34N4O3/c1-17-13-28(18(2)16-29)24(30)21-12-20(26(3)4)6-7-22(21)31-23(17)15-27(5)14-19-8-10-25-11-9-19/h6-12,17-18,23,29H,13-16H2,1-5H3/t17-,18-,23+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	426.553	C24H34N4O3		chebi:23665		lincs	LSM-25098;	;formula	C24H34N4O3
chebi:102699				2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		KRQAAGOFZVBHDO-GOSIJUEPSA-N	C24H35N3O5	445.553	InChI=1S/C24H35N3O5/c1-27(2)13-23(30)26-16-8-9-20-18(10-16)19-11-17(31-21(14-28)24(19)32-20)12-22(29)25-15-6-4-3-5-7-15/h8-10,15,17,19,21,24,28H,3-7,11-14H2,1-2H3,(H,25,29)(H,26,30)/t17-,19-,21+,24+/m1/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NC4CCCCC4		chebi:22475		lincs	LSM-14046;	;formula	C24H35N3O5
chebi:81163				plantagoside		5-[(2S)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3-dihydroxyphenyl beta-D-glucopyranoside	466.39220	2'-O-beta-glucopyranosyl-5,7,4',5'-tetrahydroxyflavanone	5,7,4',5'-tetrahydroxyflavanone-3'-O-glucoside	OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C21H22O12/c22-6-15-18(28)19(29)20(30)21(33-15)32-14-2-7(1-11(26)17(14)27)12-5-10(25)16-9(24)3-8(23)4-13(16)31-12/h1-4,12,15,18-24,26-30H,5-6H2/t12-,15+,18+,19-,20+,21+/m0/s1	C21H22O12	SNFFBROYEDWRGB-NHXQFOETSA-N		chebi:38742	chebi:72730	chebi:22798		kegg	C17531;	;cba	356198;	;formula	C21H22O12;	;lipid_maps_instance	LMPK12140454;	;cas	78708-33-5;	;reaxys	5670908;	;knapsack	C00008343;	;pmid	24895551	2610694
chebi:129539				2-(dimethylamino)-1-[(1R)-1-(hydroxymethyl)-7-methoxy-2-[oxo(3-pyridinyl)methyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		491.583	CN(C)CC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5=CN=CC=C5	XZKQJEPKKLKDAY-QFIPXVFZSA-N	InChI=1S/C27H33N5O4/c1-30(2)15-23(34)31-11-8-27(9-12-31)17-32(26(35)18-5-4-10-28-14-18)22(16-33)25-24(27)20-7-6-19(36-3)13-21(20)29-25/h4-7,10,13-14,22,29,33H,8-9,11-12,15-17H2,1-3H3/t22-/m0/s1	C27H33N5O4				lincs	LSM-41090;	;formula	C27H33N5O4
chebi:84600				all-trans-tridecaprenyl diphosphate		InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/b54-29+,55-31+,56-33+,57-35+,58-37+,59-39+,60-41+,61-43+,62-45+,63-47+,64-49+,65-51+	(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-yl trihydrogen diphosphate	DZNALTJEOIIEJL-IBZXXNHPSA-N	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O	C65H108O7P2	all-trans-tridecaprenyl pyrophosphate	tridecaprenyl diphosphate	1063.49630		chebi:55337		metacyc	CPD-9972;	;formula	C65H108O7P2
chebi:106668				2-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H36N4O5/c1-18-13-30(14-20-8-10-27-11-9-20)19(2)16-35-23-12-21(28-25(31)17-33-4)6-7-22(23)26(32)29(3)15-24(18)34-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,28,31)/t18-,19+,24+/m0/s1	484.589	C26H36N4O5	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=NC=C3	MPHSNZGGXIVNOW-XLNZFTOWSA-N		chebi:24995		lincs	LSM-18026;	;formula	C26H36N4O5
chebi:122577				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		C24H34F3N5O5S	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	InChI=1S/C24H34F3N5O5S/c1-16-11-32(9-8-24(25,26)27)17(2)14-37-20-7-6-18(29-38(34,35)22-13-30(3)15-28-22)10-19(20)23(33)31(4)12-21(16)36-5/h6-7,10,13,15-17,21,29H,8-9,11-12,14H2,1-5H3/t16-,17-,21-/m0/s1	561.619	QGILEVYYFFUMMM-FIKGOQFSSA-N		chebi:24995		lincs	LSM-34020;	;formula	C24H34F3N5O5S
chebi:111817				1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		HJQIIGSKSQOFKI-DFIYOIEZSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	546.681	C27H38N4O6S	InChI=1S/C27H38N4O6S/c1-17(2)28-27(34)30(6)15-25-19(4)14-31(20(5)16-32)26(33)23-13-21(9-12-24(23)37-25)29-38(35,36)22-10-7-18(3)8-11-22/h7-13,17,19-20,25,29,32H,14-16H2,1-6H3,(H,28,34)/t19-,20+,25-/m0/s1		chebi:35358		lincs	LSM-23230;	;formula	C27H38N4O6S
chebi:2874				Asimicin		C37H66O7	CCCCCCCCCC[C@@H](O)[C@H]1CCC(O1)[C@H]1CC[C@@H](O1)[C@H](O)CCCCCCCCCC[C@H](O)CC1=C[C@H](C)OC1=O	Bullatacin	Asimicin	622.917	InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30-,31+,32+,33+,34+,35+,36+/m0/s1	MBABCNBNDNGODA-WGCJABNLSA-N				cas	102989-24-2;	;kegg	C08467;	;knapsack	C00001301;	;formula	C37H66O7
chebi:88488				PS(18:2(9Z,12Z)/18:2(9Z,12Z))		PSer(18:2n6/18:2n6)	Phosphatidylserine(18:2w6/18:2w6)	PS(18:2w6/18:2w6)	PSer(18:2/18:2)	ZTNFQEXYTMNFHG-SOFXVBFTSA-N	C42H74NO10P	[H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])(=O)O)(C(O)=O)N	Phosphatidylserine(18:2n6/18:2n6)	PSer(18:2w6/18:2w6)	Phosphatidylserine(18:2/18:2)	PS(36:4)	PS(18:2/18:2)	Phosphatidylserine(36:4)	PSer(36:4)	PS(18:2n6/18:2n6)	InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,38-39H,3-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11-,14-12-,19-17-,20-18-/t38-,39+/m1/s1	(2S)-2-amino-3-({[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid	784.013	1,2-Dilinoleoyl-rac-glycero-3-phosphoserine		chebi:18303		hmdb	HMDB12402;	;pmid	20671299;	;formula	C42H74NO10P
chebi:86739				lignin cw compound-2045		KFFOOEUMEVOTDC-UKTHLTGXSA-N	532.230847352	CCOC(C)OC=1C=CC(=CC1OC)C(C(C(=O)OCC)OC=2C=CC(/C=C/C3OCCO3)=CC2OC)O	C28H36O10	InChI=1S/C28H36O10/c1-6-33-18(3)37-21-12-10-20(17-24(21)32-5)26(29)27(28(30)34-7-2)38-22-11-8-19(16-23(22)31-4)9-13-25-35-14-15-36-25/h8-13,16-18,25-27,29H,6-7,14-15H2,1-5H3/b13-9+				formula	C28H36O10
chebi:47794				dihydrocamalexic acid		2-(1H-indol-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid	InChI=1S/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)	C12H10N2O2S	246.28608	GTTVJFCVXYCPHB-UHFFFAOYSA-N	[H]n1cc(C2=NC(CS2)C(O)=O)c2ccccc12		chebi:83991	chebi:25384		formula	C12H10N2O2S
chebi:121500				N-[[4-[[acetamido(sulfanylidene)methyl]amino]anilino]-sulfanylidenemethyl]-3-(2-furanyl)-2-propenamide		CC(=O)NC(=S)NC1=CC=C(C=C1)NC(=S)NC(=O)C=CC2=CC=CO2	C17H16N4O3S2	388.467	NFJGUDCXRIDVNB-UHFFFAOYSA-N	InChI=1S/C17H16N4O3S2/c1-11(22)18-16(25)19-12-4-6-13(7-5-12)20-17(26)21-15(23)9-8-14-3-2-10-24-14/h2-10H,1H3,(H2,18,19,22,25)(H2,20,21,23,26)				lincs	LSM-32943;	;formula	C17H16N4O3S2
chebi:120190				1-(2-fluorophenyl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]urea		C20H28FN3O4	C1CCN(CC1)C(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3F	QWOFJLPZBFRYTI-BMGDILEWSA-N	InChI=1S/C20H28FN3O4/c21-15-6-2-3-7-16(15)22-20(27)23-17-9-8-14(28-18(17)13-25)12-19(26)24-10-4-1-5-11-24/h2-3,6-7,14,17-18,25H,1,4-5,8-13H2,(H2,22,23,27)/t14-,17+,18+/m0/s1	393.453				lincs	LSM-31633;	;formula	C20H28FN3O4
chebi:66231				tianshic acid methyl ester		VAGGDCACZPJMFS-CCEZHUSRSA-N	344.48610	C19H36O5	CCCCCCC(O)C(O)\\C=C\\C(O)CCCCCCC(=O)OC	InChI=1S/C19H36O5/c1-3-4-5-9-12-17(21)18(22)15-14-16(20)11-8-6-7-10-13-19(23)24-2/h14-18,20-22H,3-13H2,1-2H3/b15-14+	methyl (9E)-8,11,12-trihydroxyoctadec-9-enoate		chebi:4986		pmid	16651764;	;formula	C19H36O5
chebi:66166				beta-sanshool		C\\C=C\\C=C\\C=C\\CC\\C=C\\C(=O)NCC(C)C	SBXYHCVXUCYYJT-UMYNZBAMSA-N	C16H25NO	(2E,6E,8E,10E)-N-(2-methylpropyl)dodeca-2,6,8,10-tetraenamide	247.37580	InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8+,13-12+		chebi:51751		reaxys	1726183;	;formula	C16H25NO;	;pmid	17202689
chebi:88629				PI(18:1(11Z)/20:3(8Z,11Z,14Z))		PIno(18:1n7/20:3n6)	Phosphatidylinositol(18:1/20:3)	PI(18:1w7/20:3w6)	1-Vaccenoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoinositol	PI(18:1/20:3)	PIno(18:1w7/20:3w6)	PIno(18:1/20:3)	Phosphatidylinositol(18:1w7/20:3w6)	Phosphatidylinositol(38:4)	Phosphatidylinositol(18:1n7/20:3n6)	1-(11Z-Octadecenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22,24,39,42-47,50-54H,3-10,12,15,18,20-21,23,25-38H2,1-2H3,(H,55,56)/b13-11-,16-14-,19-17-,24-22-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	HRIGUEOTNBMWNX-FEWKZSOUSA-N	PI(38:4)	C47H83O13P	887.130	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	PI(18:1n7/20:3n6)	[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	1-Vaccenoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoinositol	PIno(38:4)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09831;	;metacyc	Phosphatidylinositols;	;formula	C47H83O13P;	;pmid	20671299
chebi:107994				N-(4-hydroxy-2-oxo-1H-quinolin-3-yl)heptanamide		TWSNQWIBRZVNRU-UHFFFAOYSA-N	InChI=1S/C16H20N2O3/c1-2-3-4-5-10-13(19)18-14-15(20)11-8-6-7-9-12(11)17-16(14)21/h6-9H,2-5,10H2,1H3,(H,18,19)(H2,17,20,21)	CCCCCCC(=O)NC1=C(C2=CC=CC=C2NC1=O)O	C16H20N2O3	288.342				lincs	LSM-19371;	;formula	C16H20N2O3
chebi:104269				1-(3-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C	ACQKEKFFNOLIKU-HHJKRLRDSA-N	500.607	C27H37FN4O4	InChI=1S/C27H37FN4O4/c1-6-12-32-15-18(2)25(35-5)16-31(4)26(33)23-14-22(10-11-24(23)36-17-19(32)3)30-27(34)29-21-9-7-8-20(28)13-21/h7-11,13-14,18-19,25H,6,12,15-17H2,1-5H3,(H2,29,30,34)/t18-,19+,25-/m1/s1		chebi:24995		lincs	LSM-15634;	;formula	C27H37FN4O4
chebi:133856				azanigerone E		InChI=1S/C13H14O5/c1-7(14)3-9-4-8-5-11(15)13(2,17)12(16)10(8)6-18-9/h4-7,14,17H,3H2,1-2H3	C1=2C(=CC(C(C1=O)(O)C)=O)C=C(OC2)CC(C)O	C13H14O5	250.248	HKWLGNSOBJZTNG-UHFFFAOYSA-N				formula	C13H14O5
chebi:107188				N-(1-tert-butyl-5-benzimidazolyl)-2-thiophenecarboxamide		C16H17N3OS	299.392	KWASWJQOIWDSGD-UHFFFAOYSA-N	CC(C)(C)N1C=NC2=C1C=CC(=C2)NC(=O)C3=CC=CS3	InChI=1S/C16H17N3OS/c1-16(2,3)19-10-17-12-9-11(6-7-13(12)19)18-15(20)14-5-4-8-21-14/h4-10H,1-3H3,(H,18,20)				lincs	LSM-18542;	;formula	C16H17N3OS
chebi:112106				(R)-3-(indol-3-yl)-2-oxobutyric acid		217.221	(3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid	InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/t7-/m1/s1	C12H11NO3	VSANSNPZLCXLRK-SSDOTTSWSA-N	C12=CC=CC=C1C(=CN2)[C@@H](C)C(C(O)=O)=O	(R)-beta-methylindolepyruvic acid		chebi:28549		reaxys	26479367;	;metacyc	CPD-398;	;formula	C12H11NO3;	;pmid	25730866
chebi:13714				1-O-acetylmaltose		1-O-acetyl-4-O-alpha-D-glucopyranosyl-D-glucopyranose	CC(=O)OC1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	InChI=1S/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13?,14-/m1/s1	1-O-acetylmaltose	QBQSGZSHVKFNMZ-DURRTVQMSA-N	alpha-D-glucopyranosyl-(1->4)-1-O-acetyl-D-glucopyranose	384.33316	C14H24O12				formula	C14H24O12
chebi:91671				2-(2-ethyl-3H-benzofuran-2-yl)-1H-imidazole		214.264	JCWVNNMJXQJVNC-UHFFFAOYSA-N	InChI=1S/C13H14N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-8H,2,9H2,1H3,(H,14,15)	C13H14N2O	CCC1(CC2=CC=CC=C2O1)C3=NC=CN3				lincs	LSM-1509;	;formula	C13H14N2O
chebi:78909				12-HPEPE		(5Z,8Z,10E,14Z,17Z)-12-hydroperoxyicosa-5,8,10,14,17-pentaenoic acid	CC\\C=C/C\\C=C/CC(OO)\\C=C\\C=C/C\\C=C/CCCC(O)=O	InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/b4-3-,9-7-,11-8-,13-10-,17-14+	HDMYXONNVAOHFR-QGQBRVLBSA-N	334.44980	C20H30O4	(5Z,8Z,10E,14Z,17Z)-12-hydroperoxyicosapentaenoic acid	(5Z,8Z,10E,14Z,17Z)-12-hydroperoxyeicosapentaenoic acid		chebi:64009	chebi:26208	chebi:15904		pmid	3010490;	;formula	C20H30O4
chebi:23853				dithiol		dithiols		chebi:29256		
chebi:91590				2-methyl-1,1,4-trioxo-N-(2-pyridinyl)-3H-thieno[2,3-e]thiazine-3-carboxamide		CN1C(C(=O)C2=C(S1(=O)=O)C=CS2)C(=O)NC3=CC=CC=N3	C13H11N3O4S2	OTGJPAOGHQFBMI-UHFFFAOYSA-N	337.377	InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,10H,1H3,(H,14,15,18)				lincs	LSM-1396;	;formula	C13H11N3O4S2
chebi:92275				1-propan-2-yl-5-benzotriazolecarboxylic acid		CC(C)N1C2=C(C=C(C=C2)C(=O)O)N=N1	InChI=1S/C10H11N3O2/c1-6(2)13-9-4-3-7(10(14)15)5-8(9)11-12-13/h3-6H,1-2H3,(H,14,15)	205.214	C10H11N3O2	RUTVRAJKELSHCC-UHFFFAOYSA-N				lincs	LSM-2331;	;formula	C10H11N3O2
chebi:122582				N-[(4R,7S,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C	MQBPYFVBIBWVKN-YZZKKUAISA-N	C26H39N3O5	InChI=1S/C26H39N3O5/c1-6-7-24(30)27-20-10-11-22-21(13-20)26(32)28(4)15-23(33-5)17(2)14-29(18(3)16-34-22)25(31)12-19-8-9-19/h10-11,13,17-19,23H,6-9,12,14-16H2,1-5H3,(H,27,30)/t17-,18+,23+/m0/s1	473.606		chebi:24995		lincs	LSM-34025;	;formula	C26H39N3O5
chebi:121395				2-(phenylmethylthio)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole		MVZRNZSNBHONEQ-UHFFFAOYSA-N	InChI=1S/C13H14N2S/c1-2-5-11(6-3-1)10-16-13-9-15-8-4-7-12(15)14-13/h1-3,5-6,9H,4,7-8,10H2	C13H14N2S	C1CC2=NC(=CN2C1)SCC3=CC=CC=C3	230.330		chebi:35683		lincs	LSM-32838;	;formula	C13H14N2S
chebi:79965				3,5-Cyclo-5alpha,17alpha-pregn-20-yne-6beta,17-diol		314.46170	InChI=1S/C21H30O2/c1-4-20(23)10-7-15-14-11-17(22)21-12-13(21)5-8-19(21,3)16(14)6-9-18(15,20)2/h1,13-17,22-23H,5-12H2,2-3H3/t13?,14-,15-,16-,17+,18-,19+,20-,21?/m0/s1	C[C@]12CCC3CC13[C@H](O)C[C@H]1[C@@H]3CC[C@@](O)(C#C)[C@@]3(C)CC[C@H]21	C21H30O2	WKAFEMWJRKMDQQ-QRNXFCNESA-N				cas	7253-33-0;	;kegg	C15468;	;formula	C21H30O2
chebi:128675				[(3aS,4S,9bS)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		C18H19BrN2O3S	C1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)Br)CO)S(=O)(=O)C4=CC=CC=C4	InChI=1S/C18H19BrN2O3S/c19-12-6-7-16-15(10-12)18-14(17(11-22)20-16)8-9-21(18)25(23,24)13-4-2-1-3-5-13/h1-7,10,14,17-18,20,22H,8-9,11H2/t14-,17+,18-/m0/s1	PXTOKMABBRVFCH-QGTPRVQTSA-N	423.325				lincs	LSM-40229;	;formula	C18H19BrN2O3S
chebi:97058				2-fluoro-N-[(2R,3R)-4-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methylbenzamide		NDGBDPWBOPYDPZ-MSYCTHLASA-N	C24H33FN2O5S	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@@H](C)[C@H](CN(C)C(=O)C2=CC=CC=C2F)OC)[C@@H](C)CO	InChI=1S/C24H33FN2O5S/c1-17-10-12-20(13-11-17)33(30,31)27(19(3)16-28)14-18(2)23(32-5)15-26(4)24(29)21-8-6-7-9-22(21)25/h6-13,18-19,23,28H,14-16H2,1-5H3/t18-,19+,23+/m1/s1	480.595		chebi:35358		lincs	LSM-8437;	;formula	C24H33FN2O5S
chebi:40240				N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]-2-[2-(3-methylphenyl)-6-oxo-5-[(quinolin-8-ylmethyl)amino]pyrimidin-1(6H)-yl]acetamide		623.72928	N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]-2-[2-(3-methylphenyl)-6-oxo-5-[(quinolin-8-ylmethyl)amino]pyrimidin-1(6H)-yl]acetamide	N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-2-{6-OXO-5-[(QUINOLIN-8-YLMETHYL)-AMINO]-2-M-TOLYL-6H-PYRIMIDIN-1-YL}-ACETAMIDE	InChI=1S/C32H33N9O3S/c1-20-6-2-8-22(16-20)29-39-18-25(38-17-23-9-3-7-21-10-4-12-35-27(21)23)31(44)41(29)19-26(42)40-24(11-5-13-37-32(33)34)28(43)30-36-14-15-45-30/h2-4,6-10,12,14-16,18,24,38H,5,11,13,17,19H2,1H3,(H,40,42)(H4,33,34,37)/t24-/m0/s1	BWWLNFRQHXSLCW-DEOSSOPVSA-N	C32H33N9O3S	[H]\\N=C(\\N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])n1c(nc([H])c(N([H])C([H])([H])c2c([H])c([H])c([H])c3c([H])c([H])c([H])nc23)c1=O)-c1c([H])c([H])c([H])c(c1[H])C([H])([H])[H])C(=O)c1nc([H])c([H])s1				pdbechem	737;	;formula	C32H33N9O3S
chebi:21644				N-acyl-L-amino acid				chebi:51569		formula	
chebi:95589				(2S)-2-[(4S,5R)-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C32H36N4O5S/c1-23-18-36(24(2)21-37)42(38,39)32-14-11-26(27-16-33-22-34-17-27)15-30(32)41-31(23)20-35(3)19-25-9-12-29(13-10-25)40-28-7-5-4-6-8-28/h4-17,22-24,31,37H,18-21H2,1-3H3/t23-,24-,31-/m0/s1	C32H36N4O5S	JYEISQCWLZSNSR-MKGJDZFWSA-N	588.719	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO		chebi:35618		lincs	LSM-6968;	;formula	C32H36N4O5S
chebi:71049				2-hydroxybenzenesulfonic acid		o-hydroxybenzenesulfonic acid	C6H6O4S	Oc1ccccc1S(O)(=O)=O	o-phenolsulfonic acid	InChI=1S/C6H6O4S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4,7H,(H,8,9,10)	IULJSGIJJZZUMF-UHFFFAOYSA-N	174.17400	2-hydroxybenzenesulfonic acid	phenol-2-sulfonic acid		chebi:33555		cas	609-46-1;	;reaxys	2692201;	;formula	C6H6O4S;	;pmid	22770225
chebi:39949		chebi:29203	chebi:39942		triphosphoric acid		tripolyphosphoric acid	pentahydroxido-1kappa(2)O,2kappaO,3kappa(2)O-di-mu-oxido-trioxido-1kappaO,2kappaO,3kappaO-triphosphorus	acide triphosphorique	catena-triphosphoric acid	H5O10P3	1,7-dihydrido-2,4,6-trihydroxido-2,4,6-trioxido-1,3,5,7-tetraoxy-2,4,6-triphosphy-[7]catena	TRIPHOSPHATE	Inorganic triphosphate	H5P3O10	257.95498	Triphosphoric acid	mu-[hydroxidotrioxidophosphato(2-)-1kappaO,2kappaO]-bis(dihydroxidooxidophosphorus)	bis(dihydroxidodioxidophosphato)hydroxidooxidophosphorus	InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)	Triphosphorsaeure	UNXRWKVEANCORM-UHFFFAOYSA-N	OP(O)(=O)OP(O)(=O)OP(O)(O)=O				cas	10380-08-2;	;pdbechem	3PO;	;kegg	C00536;	;gmelin	185379;	;formula	H5O10P3	257.95498
chebi:5986				Isoboldine		LINHZVMHXABQLB-ZDUSSCGKSA-N	6aalpha-Aporphine-1,9-diol, 2,10-dimethoxy-	InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1	Isoboldine	COc1cc-2c(C[C@@H]3N(C)CCc4cc(OC)c(O)c-2c34)cc1O	C19H21NO4	(+)-Isoboldine	2,10-Dimethoxy-6aalpha-aporphine-1,9-diol	327.375				cas	3019-51-0;	;kegg	C09541;	;knapsack	C00001869;	;formula	C19H21NO4
chebi:32350				n-decanohydroxamic acid		C10H21NO2	QZXOLBPUAUOQFB-UHFFFAOYSA-N	caprinohydroxamic acid	187.27928	InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-8-9-10(12)11-13/h13H,2-9H2,1H3,(H,11,12)	n-Decanohydroxamic acid	CCCCCCCCCC(=O)NO	Decanohydroxamic acid	N-hydroxydecanamide		chebi:24650		cas	2259-85-0;	;beilstein	1705337;	;kegg	C12889	D01443;	;gmelin	563985;	;formula	C10H21NO2
chebi:6435				Levanbiose		C12H22O11	342.297	FEXBYMWJVRXRSN-TWOHWVPZSA-N	OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	InChI=1S/C12H22O11/c13-1-5-7(16)10(19)12(4-15,23-5)21-2-6-8(17)9(18)11(20,3-14)22-6/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1	Levanbiose				cas	17669-60-2;	;kegg	C01725;	;formula	C12H22O11
chebi:111345				7-(4-methoxyphenyl)-5-methyl-2-(methylthio)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine		InChI=1S/C14H16N4OS/c1-9-8-12(10-4-6-11(19-2)7-5-10)18-13(15-9)16-14(17-18)20-3/h4-8,12H,1-3H3,(H,15,16,17)	288.370	CYRINNQESKZHGL-UHFFFAOYSA-N	C14H16N4OS	CC1=CC(N2C(=N1)N=C(N2)SC)C3=CC=C(C=C3)OC				lincs	LSM-22801;	;formula	C14H16N4OS
chebi:39353				fenpropathrin		XQUXKZZNEFRCAW-UHFFFAOYSA-N	349.42296	cyano(3-phenoxyphenyl)methyl 2,2,3,3-tetramethylcyclopropanecarboxylate	C22H23NO3	InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3	(+-)-fenpropathrin	CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C	Meothrin	2,2,3,3-Tetramethylcyclopropanecarboxylic acid cyano(3-phenoxyphenyl)methyl ester		chebi:50351	chebi:35618		cas	39515-41-8;	;kegg	C18411;	;formula	C22H23NO3;	;beilstein	2673776;	;patent	US3835176	DE2231312;	;reaxys	2673776;	;pmid	8571384	12952428	21181490	18808096	21503692	21381771	10552511	21404693	21370394	21785877	21052987	21727000	20640937
chebi:34139				11alpha-Hydroxyandrosta-1,4-diene-3,17-dione		C19H24O3	300.393	ZHOLUHXKCIXGSR-GBHAUCNQSA-N	InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3/t13-,14-,15+,17+,18-,19-/m0/s1	11alpha-Hydroxyandrosta-1,4-diene-3,17-dione	C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O				cas	7801-18-5;	;kegg	C14587;	;formula	C19H24O3
chebi:92164				(2R)-4-methoxy-2-(2-phenylethenyl)-2,3-dihydropyran-6-one		COC1=CC(=O)O[C@H](C1)C=CC2=CC=CC=C2	XEAQIWGXBXCYFX-LBPRGKRZSA-N	InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/t12-/m0/s1	230.260	C14H14O3		chebi:35618	chebi:75885		lincs	LSM-2190;	;formula	C14H14O3
chebi:126525				1-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C25H40N4O4	InChI=1S/C25H40N4O4/c1-16(2)26-25(32)27-21-8-9-22-20(10-21)11-24(31)29(18(4)15-30)12-17(3)23(33-22)14-28(5)13-19-6-7-19/h8-10,16-19,23,30H,6-7,11-15H2,1-5H3,(H2,26,27,32)/t17-,18-,23+/m0/s1	UCKREMIJSDYNRS-IUKKYPGJSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3CC3)[C@@H](C)CO	460.610		chebi:35618		lincs	LSM-38089;	;formula	C25H40N4O4
chebi:93406				3-[4-oxo-5-(phenylmethylene)-2-sulfanylidene-3-thiazolidinyl]propanoic acid butyl ester		CCCCOC(=O)CCN1C(=O)C(=CC2=CC=CC=C2)SC1=S	349.470	XXNRUBCOJRWEOM-UHFFFAOYSA-N	InChI=1S/C17H19NO3S2/c1-2-3-11-21-15(19)9-10-18-16(20)14(23-17(18)22)12-13-7-5-4-6-8-13/h4-8,12H,2-3,9-11H2,1H3	C17H19NO3S2				lincs	LSM-3795;	;formula	C17H19NO3S2
chebi:115946				1-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		AQVJCVRFMZPTMV-VCBZYWHSSA-N	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN[C@H](CO2)C)C)OC)C	C21H34N4O4	InChI=1S/C21H34N4O4/c1-6-9-22-21(27)24-16-7-8-17-18(10-16)29-13-15(3)23-11-14(2)19(28-5)12-25(4)20(17)26/h7-8,10,14-15,19,23H,6,9,11-13H2,1-5H3,(H2,22,24,27)/t14-,15+,19+/m1/s1	406.520		chebi:24995		lincs	LSM-27403;	;formula	C21H34N4O4
chebi:103667				1-(2-chlorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C	VOCYCOKXIBOWBC-ZMPRRUGASA-N	474.981	C24H31ClN4O4	InChI=1S/C24H31ClN4O4/c1-15-12-26-16(2)14-33-21-11-17(27-24(31)28-20-8-6-5-7-19(20)25)9-10-18(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22-/m1/s1		chebi:24995		lincs	LSM-15011;	;formula	C24H31ClN4O4
chebi:131861				HODE(1-)		HODE anion	HODE anions	hydroxyoctadecadienoates		chebi:59835	chebi:131860		formula	
chebi:110452				1-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-fluorophenyl)urea		498.548	InChI=1S/C26H31FN4O5/c1-30-8-10-31(11-9-30)24(33)14-19-13-21-20-12-18(6-7-22(20)36-25(21)23(15-32)35-19)29-26(34)28-17-4-2-16(27)3-5-17/h2-7,12,19,21,23,25,32H,8-11,13-15H2,1H3,(H2,28,29,34)/t19-,21+,23+,25-/m1/s1	CN1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)F	C26H31FN4O5	PSOSBQVEQWFUAG-IQKBUIRBSA-N				lincs	LSM-21899;	;formula	C26H31FN4O5
chebi:73575				Leu-Thr-Ser		319.35410	C13H25N3O6	L-leucyl-L-threonyl-L-serine	InChI=1S/C13H25N3O6/c1-6(2)4-8(14)11(19)16-10(7(3)18)12(20)15-9(5-17)13(21)22/h6-10,17-18H,4-5,14H2,1-3H3,(H,15,20)(H,16,19)(H,21,22)/t7-,8+,9+,10+/m1/s1	L-Leu-L-Thr-L-Ser	L-T-S	CC(C)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(O)=O	LTS	ILDSIMPXNFWKLH-KATARQTJSA-N		chebi:47923		formula	C13H25N3O6
chebi:122423				N-cyclohexyl-2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[(4-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		417.499	C22H31N3O5	COC1=CC=C(C=C1)NC(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3CCCCC3	InChI=1S/C22H31N3O5/c1-29-17-9-7-16(8-10-17)24-22(28)25-19-12-11-18(30-20(19)14-26)13-21(27)23-15-5-3-2-4-6-15/h7-12,15,18-20,26H,2-6,13-14H2,1H3,(H,23,27)(H2,24,25,28)/t18-,19-,20-/m1/s1	KHPOILJWMXIQKX-VAMGGRTRSA-N				lincs	LSM-33866;	;formula	C22H31N3O5
chebi:126180				(6S,7S,8R)-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		MEZRSQVRRGLIAD-DPLHUUCSSA-N	C24H31N3O4	425.522	InChI=1S/C24H31N3O4/c1-2-3-4-5-18-6-8-19(9-7-18)24-20-14-26(16-23(30)27(20)21(24)17-28)22(29)15-25-10-12-31-13-11-25/h6-9,20-21,24,28H,2-3,10-17H2,1H3/t20-,21+,24+/m1/s1	CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CN4CCOCC4				lincs	LSM-37747;	;formula	C24H31N3O4
chebi:128612				LSM-40166		YKXQHXUAVKYQBJ-IRLDBZIGSA-N	411.538	CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)C4CCC4)C(=O)CN(C)C)CO	InChI=1S/C24H33N3O3/c1-4-6-17-9-11-18(12-10-17)22-20(14-28)27(21(29)13-25(2)3)24(22)15-26(16-24)23(30)19-7-5-8-19/h4,6,9-12,19-20,22,28H,5,7-8,13-16H2,1-3H3/t20-,22+/m1/s1	C24H33N3O3				lincs	LSM-40166;	;formula	C24H33N3O3
chebi:57718				barbiturate(2-)		barbiturate dianion	2,4,6-trioxo-1,3-diazinane-1,5-diide	InChI=1S/C4H3N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H2,5,6,7,8,9)/q-1/p-1	GVLZYMDNTPNTLV-UHFFFAOYSA-M	C4H2N2O3	O=c1[cH-]c(=O)[n-]c(=O)[nH]1	126.07030	2,4,6-trioxotetrahydro-2H-pyrimidine-1,5-diide				beilstein	7973338;	;formula	C4H2N2O3
chebi:66289				quercetin 4'-O-alpha-L-rhamnopyranosyl-3-O-beta-D-allopyranoside		InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)41-13-3-2-9(4-11(13)30)24-25(19(34)16-12(31)5-10(29)6-14(16)40-24)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21+,22+,23+,26-,27-/m0/s1	RKMUSTNOWMLGOU-ZRLZMVRZSA-N	C27H30O16	C[C@@H]1O[C@@H](Oc2ccc(cc2O)-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	610.51750	2-{4-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-3-hydroxyphenyl}-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-allopyranoside		chebi:27848		reaxys	11296175;	;formula	C27H30O16;	;pmid	17823873
chebi:18481				(-)-cis-sabinol		152.23340	C10H16O	[H][C@@]12C[C@@]1(C[C@@H](O)C2=C)C(C)C	MDFQXBNVOAKNAY-IVZWLZJFSA-N	(1R,3R,5R)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol	InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9+,10+/m0/s1		chebi:26590		beilstein	6912099;	;formula	C10H16O
chebi:96951				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester		MNAJUJYQFCFYAB-YQVWRLOYSA-N	C21H37N5O5	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OCC(C)C)[C@H](C)CO	InChI=1S/C21H37N5O5/c1-15(2)13-31-21(29)24(5)11-19-16(3)10-25(17(4)12-27)20(28)7-6-8-26-18(14-30-19)9-22-23-26/h9,15-17,19,27H,6-8,10-14H2,1-5H3/t16-,17+,19+/m0/s1	439.550		chebi:24995		lincs	LSM-8330;	;formula	C21H37N5O5
chebi:100952				(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-14-[(4-methylphenyl)sulfonylamino]-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		InChI=1S/C28H40N4O6S/c1-18(2)29-28(34)32-15-20(4)26(37-7)16-31(6)27(33)24-14-22(10-13-25(24)38-17-21(32)5)30-39(35,36)23-11-8-19(3)9-12-23/h8-14,18,20-21,26,30H,15-17H2,1-7H3,(H,29,34)/t20-,21+,26-/m0/s1	C28H40N4O6S	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	AEHXNEHGWHBDEN-UZINWLIJSA-N	560.708		chebi:24995		lincs	LSM-12325;	;formula	C28H40N4O6S
chebi:95684				N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide		464.558	YBQMRNJYNXSOKR-SFYKDHMMSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)C)O[C@@H]1CN(C)C(=O)C3=CN=CC=C3)[C@@H](C)CO	C26H32N4O4	InChI=1S/C26H32N4O4/c1-17(2)8-9-20-11-22-24(28-12-20)34-23(18(3)14-30(26(22)33)19(4)16-31)15-29(5)25(32)21-7-6-10-27-13-21/h6-7,10-13,17-19,23,31H,14-16H2,1-5H3/t18-,19-,23+/m0/s1		chebi:25529		lincs	LSM-7063;	;formula	C26H32N4O4
chebi:115469				5-(4-methyl-1-naphthalenyl)-N-phenyl-2-furancarboxamide		327.377	VQEYKAXFBYWKJC-UHFFFAOYSA-N	C22H17NO2	CC1=CC=C(C2=CC=CC=C12)C3=CC=C(O3)C(=O)NC4=CC=CC=C4	InChI=1S/C22H17NO2/c1-15-11-12-19(18-10-6-5-9-17(15)18)20-13-14-21(25-20)22(24)23-16-7-3-2-4-8-16/h2-14H,1H3,(H,23,24)				lincs	LSM-26926;	;formula	C22H17NO2
chebi:83919				N-(2-hydroxypentacosadienoyl)-(3-O-sulfo-D-galactosyl)sphingosine(1-)		N-(2-hydroxy-pentacosadienoyl)-(3-O-sulfo-D-galactosyl)-sphing-4-enine	2-OH-C25:2 galactosylceramide sulfate	3-O-sulfo-D-galactosyl-N-(2-hydroxypentacosadienoyl)sphing-4-enine(1-)	C49H90NO12S	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC(=O)C(O)[*]	917.3034		chebi:83875		formula	C49H90NO12S
chebi:117592				2-[(3R,6aR,8S,10aR)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-thiazolyl)acetamide		453.505	HLMLEGKKEQKEEG-HCXYKTFWSA-N	C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC(=CC(=C3)F)F)O)O[C@@H]1CC(=O)NC4=NC=CS4	C21H25F2N3O4S	InChI=1S/C21H25F2N3O4S/c22-14-5-13(6-15(23)7-14)9-26-10-16(27)11-29-12-19-18(26)2-1-17(30-19)8-20(28)25-21-24-3-4-31-21/h3-7,16-19,27H,1-2,8-12H2,(H,24,25,28)/t16-,17+,18-,19+/m1/s1				lincs	LSM-29041;	;formula	C21H25F2N3O4S
chebi:52070		chebi:58880		senecionine N-oxide		InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1	PLGBHVNNYDZWGZ-GPUZEBNTSA-N	[H]\\C(C)=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@]([H])(OC1=O)[C@@]23[H]	C18H25NO6	12-hydroxysenecionan-11,16-dione 4-oxide	senecionine N-oxide	351.39420				kegg	C15612;	;formula	C18H25NO6
chebi:16610		chebi:26733	chebi:9218	chebi:26732	chebi:15095	chebi:15097	chebi:45647		spermidine		NCCCCNCCCN	4-azaoctamethylenediamine	Spermidin	145.24598	ATHGHQPFGPMSJY-UHFFFAOYSA-N	Spermidine	4-azaoctane-1,8-diamine	N-(3-Aminopropyl)-1,4-butane-diamine	N-(3-aminopropyl)butane-1,4-diamine	SPERMIDINE	C7H19N3	1,5,10-triazadecane	InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2				wikipedia	Spermidine;	;lincs	LSM-37075;	;kegg	C00315;	;formula	C7H19N3;	;beilstein	1698591;	;metacyc	SPERMIDINE;	;knapsack	C00001431;	;pmid	22770225;	;cas	124-20-9;	;pdbechem	SPD;	;hmdb	HMDB01257;	;gmelin	454510;	;drugbank	DB03566;	;reaxys	1698591
chebi:66330				wrightiamine A		[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]45C=N[C@@H](C)[C@@]4([H])CC[C@@]35[H])[C@@]1(C)CC[C@H](N)C2	C21H34N2	InChI=1S/C21H34N2/c1-13-17-5-6-19-16-4-3-14-11-15(22)7-9-20(14,2)18(16)8-10-21(17,19)12-23-13/h12-19H,3-11,22H2,1-2H3/t13-,14-,15-,16+,17+,18-,19-,20-,21-/m0/s1	OWJXANQNZAVDIW-XLVUHOLYSA-N	(3S,3aS,5aS,5bR,7aS,9S,11aS,11bS,13aR)-3,11a-dimethyl-3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-hexadecahydro-3H-naphtho[2',1':4,5]indeno[1,7a-c]pyrrol-9-amine	314.50810				pmid	12808258;	;formula	C21H34N2;	;reaxys	9438722
chebi:126610				4-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		CN(C)C(=O)C1=CC=C(C=C1)C2=CC3=C(C=C2)N[C@H]([C@H]4[C@@H]3N(CC4)CC5=CC=CC=C5OC)CO	C29H33N3O3	HBGBSAKVKNQWOX-WSHBGFIESA-N	471.592	InChI=1S/C29H33N3O3/c1-31(2)29(34)20-10-8-19(9-11-20)21-12-13-25-24(16-21)28-23(26(18-33)30-25)14-15-32(28)17-22-6-4-5-7-27(22)35-3/h4-13,16,23,26,28,30,33H,14-15,17-18H2,1-3H3/t23-,26-,28-/m0/s1				lincs	LSM-38173;	;formula	C29H33N3O3
chebi:21484				N-(indole-3-acetyl)-L-aspartic acid		N-(indole-3-acetyl)-L-aspartic acid		chebi:64632		formula	
chebi:122128				2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)thio]-N-(3-fluoro-4-methylphenyl)acetamide		CC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(N2N)C3CCCCC3)F	C17H22FN5OS	363.455	InChI=1S/C17H22FN5OS/c1-11-7-8-13(9-14(11)18)20-15(24)10-25-17-22-21-16(23(17)19)12-5-3-2-4-6-12/h7-9,12H,2-6,10,19H2,1H3,(H,20,24)	XHXQDKWGZLPLHS-UHFFFAOYSA-N		chebi:13248		lincs	LSM-33571;	;formula	C17H22FN5OS
chebi:123224				3-[[[(1-oxo-2,2-diphenylethyl)amino]-sulfanylidenemethyl]amino]benzoic acid		390.457	C22H18N2O3S	C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(=S)NC3=CC=CC(=C3)C(=O)O	CFTAIKMODCWZDW-UHFFFAOYSA-N	InChI=1S/C22H18N2O3S/c25-20(24-22(28)23-18-13-7-12-17(14-18)21(26)27)19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14,19H,(H,26,27)(H2,23,24,25,28)				lincs	LSM-34666;	;formula	C22H18N2O3S
chebi:124564				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C27H41N5O5S/c1-19-13-32(20(2)17-33)27(34)22-11-8-12-23(29-38(35,36)25-16-31(4)18-28-25)26(22)37-24(19)15-30(3)14-21-9-6-5-7-10-21/h8,11-12,16,18-21,24,29,33H,5-7,9-10,13-15,17H2,1-4H3/t19-,20+,24+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	C27H41N5O5S	547.712	OIUJMOWVUMHDSM-NMMYMHLASA-N		chebi:35358		lincs	LSM-36006;	;formula	C27H41N5O5S
chebi:123481				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxanyl]-2-pyrazinecarboxamide		CC1=CC=C(C=C1)S(=O)(=O)NCC[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=NC=CN=C3	434.511	C20H26N4O5S	InChI=1S/C20H26N4O5S/c1-14-2-5-16(6-3-14)30(27,28)23-9-8-15-4-7-17(19(13-25)29-15)24-20(26)18-12-21-10-11-22-18/h2-3,5-6,10-12,15,17,19,23,25H,4,7-9,13H2,1H3,(H,24,26)/t15-,17-,19+/m0/s1	DDPFGBWVBZCTOM-VDZJLULYSA-N				lincs	LSM-34923;	;formula	C20H26N4O5S
chebi:51898				C5-indocyanine		InChI=1S/C29H35N2.HI/c1-7-30-24-18-14-12-16-22(24)28(3,4)26(30)20-10-9-11-21-27-29(5,6)23-17-13-15-19-25(23)31(27)8-2;/h9-21H,7-8H2,1-6H3;1H/q+1;/p-1	[I-].[H]C(=C([H])C([H])=C1N(CC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CC)c2ccccc2C1(C)C	538.50615	IWHSKYHCPUDDMY-UHFFFAOYSA-M	Indodicarbocyanine (C5)dye	C5_DI (C5-di-indolenine)	1-ethyl-2-[5-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indolium iodide	C29H35N2.I		chebi:37989		formula	C29H35N2.I
chebi:124838				4-(dimethylamino)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		InChI=1S/C30H41F3N4O4/c1-20-16-37(21(2)19-38)29(40)25-15-24(34-28(39)7-6-14-35(3)4)12-13-26(25)41-27(20)18-36(5)17-22-8-10-23(11-9-22)30(31,32)33/h8-13,15,20-21,27,38H,6-7,14,16-19H2,1-5H3,(H,34,39)/t20-,21+,27+/m0/s1	C30H41F3N4O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	DDFOXWCTSAMXEO-FYQCMVGJSA-N	578.667				lincs	LSM-36280;	;formula	C30H41F3N4O4
chebi:65966				girolline		InChI=1S/C6H11ClN4O/c7-3(1-8)5(12)4-2-10-6(9)11-4/h2-3,5,12H,1,8H2,(H3,9,10,11)/t3-,5+/m0/s1	(alpha-S)-2-Amino-alpha-((1S)-2-amino-1-chloroethyl)imidazole-4-methanol	YILCGOCHVFQMTC-WVZVXSGGSA-N	C6H11ClN4O	190.63100	NC[C@H](Cl)[C@@H](O)c1c[nH]c(N)n1		chebi:18000		pmid	11754618;	;formula	C6H11ClN4O
chebi:49143		chebi:42769	chebi:49142		2-deoxy-2-fluoro-alpha-D-galactose		182.14694	OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@H]1O	2-deoxy-2-fluoro-alpha-D-galactopyranose	ZCXUVYAZINUVJD-DVKNGEFBSA-N	C6H11FO5	InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6+/m1/s1		chebi:49141		beilstein	5476895;	;pdbechem	GAF;	;formula	182.14694	C6H11FO5
chebi:67111				N-acyl-1-deoxysphinganine		CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)NC([*])=O	1-deoxy-dihydroceramide	C19H38NO2R	312.51050		chebi:17761		pmid	19095642;	;formula	C19H38NO2R
chebi:46406				6-hydroxy-5-undecyl-1,3-benzothiazole-4,7-dione		6-HYDROXY-5-UNDECYL-1,3-BENZOTHIAZOLE-4,7-DIONE	[H]OC1=C(C(=O)c2nc([H])sc2C1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]	6-hydroxy-5-undecyl-1,3-benzothiazole-4,7-dione	335.46204	QCWGBMWYLYKEIU-UHFFFAOYSA-N	InChI=1S/C18H25NO3S/c1-2-3-4-5-6-7-8-9-10-11-13-15(20)14-18(23-12-19-14)17(22)16(13)21/h12,21H,2-11H2,1H3	C18H25NO3S				pdbechem	UHD;	;formula	C18H25NO3S
chebi:107048				N-(3-acetylphenyl)-5-propan-2-yl-3-isoxazolecarboxamide		InChI=1S/C15H16N2O3/c1-9(2)14-8-13(17-20-14)15(19)16-12-6-4-5-11(7-12)10(3)18/h4-9H,1-3H3,(H,16,19)	CC(C)C1=CC(=NO1)C(=O)NC2=CC=CC(=C2)C(=O)C	JNKCZCNWALSZPM-UHFFFAOYSA-N	C15H16N2O3	272.300				lincs	LSM-18402;	;formula	C15H16N2O3
chebi:92308				N-[[4-[(2,6-difluorophenyl)sulfonylamino]cyclohexyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide		InChI=1S/C21H24F2N2O6S2/c22-17-2-1-3-18(23)21(17)33(28,29)25-15-6-4-14(5-7-15)13-24-32(26,27)16-8-9-19-20(12-16)31-11-10-30-19/h1-3,8-9,12,14-15,24-25H,4-7,10-11,13H2	IBDAHCWTFTYRKZ-UHFFFAOYSA-N	C1CC(CCC1CNS(=O)(=O)C2=CC3=C(C=C2)OCCO3)NS(=O)(=O)C4=C(C=CC=C4F)F	C21H24F2N2O6S2	502.555		chebi:35358		lincs	LSM-2374;	;formula	C21H24F2N2O6S2
chebi:7969				penillic acid		[H]C12SC(C)(C)[C@@H](N1C([*])=NC2C(O)=O)C(O)=O	243.26000	C9H11N2O4SR	penillic acids	Penillic acid	PNI		chebi:35692	chebi:33575		kegg	C11746;	;pmid	13720937;	;formula	C9H11N2O4SR
chebi:101077				2-[(1R,3S,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		MSBIHNOYSLVJHR-FBNDAJROSA-N	InChI=1S/C27H32FN3O5/c28-22-8-4-1-5-16(22)14-29-25(33)13-19-12-21-20-11-18(31-27(34)30-17-6-2-3-7-17)9-10-23(20)36-26(21)24(15-32)35-19/h1,4-5,8-11,17,19,21,24,26,32H,2-3,6-7,12-15H2,(H,29,33)(H2,30,31,34)/t19-,21-,24+,26+/m0/s1	497.560	C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=C5F	C27H32FN3O5				lincs	LSM-12449;	;formula	C27H32FN3O5
chebi:66806				oceanalin A		C41H72N2O9	HIPXPNHGBRGNFB-WWQAAKFXSA-N	(2R,3R,16E)-2-amino-25-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-18-methoxypentacos-16-en-3-yl beta-D-galactopyranoside	InChI=1S/C41H72N2O9/c1-29(42)36(51-41-40(49)39(48)38(47)37(28-44)52-41)23-19-15-10-8-6-4-3-5-7-9-12-16-20-31(50-2)21-17-13-11-14-18-22-33-32-27-35(46)34(45)26-30(32)24-25-43-33/h16,20,26-27,29,31,33,36-41,43-49H,3-15,17-19,21-25,28,42H2,1-2H3/b20-16+/t29-,31?,33?,36-,37-,38+,39+,40-,41-/m1/s1	[H][C@@]1(O[C@H](CCCCCCCCCCCC\\C=C\\C(CCCCCCCC2NCCc3cc(O)c(O)cc23)OC)[C@@H](C)N)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	737.01840		chebi:25698		pmid	15987164;	;formula	C41H72N2O9;	;reaxys	10143112
chebi:38591				fluacrypyrim		MXWAGQASUDSFBG-RVDMUPIBSA-N	methyl (2E)-2-[2-({[2-isopropoxy-6-(trifluoromethyl)pyrimidin-4-yl]oxy}methyl)phenyl]-3-methoxyacrylate	fluacrypyrim	C20H21F3N2O5	CO\\C=C(\\C(=O)OC)c1ccccc1COc1cc(nc(OC(C)C)n1)C(F)(F)F	426.38643	methyl (2E)-2-[2-({[2-(propan-2-yl)oxy-6-(trifluoromethyl)pyrimidin-4-yl]oxy}methyl)phenyl]-3-methoxyacrylate	InChI=1S/C20H21F3N2O5/c1-12(2)30-19-24-16(20(21,22)23)9-17(25-19)29-10-13-7-5-6-8-14(13)15(11-27-3)18(26)28-4/h5-9,11-12H,10H2,1-4H3/b15-11+		chebi:51702	chebi:25248	chebi:47985		cas	229977-93-9;	;kegg	C18595;	;formula	C20H21F3N2O5
chebi:31037				1,2-O-Diacetylzephyranthine		InChI=1S/C20H23NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h6-7,12,17-20H,3-5,8-9H2,1-2H3/t12?,17-,18?,19?,20-/m1/s1	373.400	CC(=O)O[C@@H]1CC2CCN3Cc4cc5OCOc5cc4C(C23)[C@@H]1OC(C)=O	C20H23NO6	IUKYXZADSGGCJJ-LWBLNDQTSA-N	1,2-O-Diacetylzephyranthine				kegg	C12171;	;formula	C20H23NO6
chebi:93196				(6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide		C[C@H](C=C(C)C=CC(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C	302.369	InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/t13-/m1/s1	RTKIYFITIVXBLE-CYBMUJFWSA-N	C17H22N2O3		chebi:76224		lincs	LSM-3524;	;formula	C17H22N2O3
chebi:90966				12-ethyl-8-propyl-3-vinylbacteriochlorophyllide d(1-)		C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CCC)C(=C2C)C=C	C35H35MgN4O3	KEGFWQJFYCEKAJ-ZWHLOQRUSA-K	{3-[(3S,4S)-9-ethenyl-18-ethyl-4,8,13-trimethyl-20-oxo-14-propylphorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(3-)}magnesate(1-)	583.984	12-ethyl-8-propyl-3-vinyl-bacteriochlorophyllide d	InChI=1S/C35H38N4O3.Mg/c1-7-10-22-18(5)26-15-28-20(8-2)17(4)25(36-28)14-27-19(6)23(11-12-32(41)42)34(38-27)24-13-31(40)33-21(9-3)29(39-35(24)33)16-30(22)37-26;/h8,14-16,19,23H,2,7,9-13H2,1,3-6H3,(H3,36,37,38,39,40,41,42);/q;+2/p-3/t19-,23-;/m0./s1		chebi:35757		pmid	17586634;	;formula	C35H35MgN4O3;	;metacyc	CPD-18843
chebi:83468				isoproturon-monodemethyl		C11H16N2O	192.25750	InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)	CNC(=O)Nc1ccc(cc1)C(C)C	DOULWWSSZVEPIN-UHFFFAOYSA-N	1-methyl-3-[4-(propan-2-yl)phenyl]urea	N'-(isopropylphenyl)-N-methylurea				cas	34123-57-4;	;reaxys	2970914;	;formula	C11H16N2O;	;pmid	16332769
chebi:88773				Cortolone-3-glucuronide		20alpha-Cortolone-3-glucuronide	OKNSFVSKHQJVRN-XAYCFROHSA-N	20beta-Cortolone-3-glucuronide	InChI=1S/C27H42O11/c1-25-9-13(37-24-21(33)19(31)20(32)22(38-24)23(34)35)5-3-12(25)4-6-14-15-7-8-27(36,17(30)11-28)26(15,2)10-16(29)18(14)25/h12-15,17-22,24,28,30-33,36H,3-11H2,1-2H3,(H,34,35)/t12?,13?,14?,15?,17?,18?,19-,20-,21+,22-,24+,25?,26?,27?/m0/s1	C27H42O11	542.617	(2S,3S,4S,5R,6R)-6-{[14-(1,2-dihydroxyethyl)-14-hydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)OC2CC3(C4C(C5C(CC4=O)(C(CC5)(C(CO)O)O)C)CCC3CC2)C				cas	56162-46-0;	;hmdb	HMDB10320;	;metacyc	Beta-D-Glucuronides;	;formula	C27H42O11;	;pmid	22624806	6549383
chebi:7751				Oligomycin B		805.048	InChI=1S/C45H72O12/c1-12-33-17-15-13-14-16-25(3)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)24(2)18-21-37(48)55-41-28(6)34(20-19-33)56-45(32(41)10)36(47)22-26(4)35(57-45)23-27(5)46/h13-15,17-18,21,24-35,38,40-42,46,49,51-52,54H,12,16,19-20,22-23H2,1-11H3/b14-13+,17-15+,21-18+/t24-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,38+,40+,41+,42-,44+,45+/m1/s1	C45H72O12	QPRQJOHKNJIMGN-UXAQBZNTSA-N	CC[C@H]1CC[C@H]2O[C@]3(O[C@H](C[C@H](C)O)[C@H](C)CC3=O)[C@H](C)[C@@H](OC(=O)\\C=C\\[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C\\C=C\\C=C\\1)[C@H]2C	Oligomycin B		chebi:25675	chebi:25106		cas	11050-94-5;	;kegg	C11312;	;formula	C45H72O12
chebi:110420				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(3-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C25H29N3O5	451.516	MRXIFVFTBXIAKP-XZFMWLAQSA-N	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CN=CC=C5	InChI=1S/C25H29N3O5/c29-14-22-25-20(10-18(32-22)11-23(30)27-13-16-2-1-7-26-12-16)19-9-17(5-6-21(19)33-25)28-24(31)8-15-3-4-15/h1-2,5-7,9,12,15,18,20,22,25,29H,3-4,8,10-11,13-14H2,(H,27,30)(H,28,31)/t18-,20-,22-,25+/m0/s1				lincs	LSM-21868;	;formula	C25H29N3O5
chebi:129938				3-[4-[(8R,9R,10S)-6-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile		VQSQQTWXMLMOML-ZGIBFIJWSA-N	C1CCN2[C@@H](CN(C1)CC3=CC=CC=C3F)[C@H]([C@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	C29H30FN3O	InChI=1S/C29H30FN3O/c30-26-9-2-1-7-25(26)18-32-14-3-4-15-33-27(19-32)29(28(33)20-34)23-12-10-22(11-13-23)24-8-5-6-21(16-24)17-31/h1-2,5-13,16,27-29,34H,3-4,14-15,18-20H2/t27-,28+,29+/m0/s1	455.567		chebi:18379		lincs	LSM-41489;	;formula	C29H30FN3O
chebi:79016				(2E,20R)-20-hydroxyhenicos-2-enoic acid		C[C@@H](O)CCCCCCCCCCCCCCCC\\C=C\\C(O)=O	340.54050	(2E,20R)-20-hydroxyhenicos-2-enoic acid	C21H40O3	InChI=1S/C21H40O3/c1-20(22)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21(23)24/h17,19-20,22H,2-16,18H2,1H3,(H,23,24)/b19-17+/t20-/m1/s1	HUTKGPOSEJZYFJ-LFNFIXQYSA-N		chebi:15904	chebi:79020	chebi:78954	chebi:131869		formula	C21H40O3
chebi:46630				2,6-dichloroaniline		162.01604	2,6-Dichloranilin	C6H5Cl2N	Nc1c(Cl)cccc1Cl	2,6-dichloroaniline	2,6-dichlorobenzenamine	InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2	JDMFXJULNGEPOI-UHFFFAOYSA-N		chebi:23696		cas	608-31-1;	;beilstein	775084;	;gmelin	201088;	;formula	C6H5Cl2N
chebi:108797				4-(dimethylamino)-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		YREQKLPEMWXCQY-FTRWYGJKSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CNC)[C@@H](C)CO	C22H36N4O4	420.546	InChI=1S/C22H36N4O4/c1-15-13-26(16(2)14-27)22(29)18-11-17(24-21(28)7-6-10-25(4)5)8-9-19(18)30-20(15)12-23-3/h8-9,11,15-16,20,23,27H,6-7,10,12-14H2,1-5H3,(H,24,28)/t15-,16-,20-/m0/s1				lincs	LSM-20196;	;formula	C22H36N4O4
chebi:124285				4-fluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H]1CNC)[C@@H](C)CO	C22H28FN3O5S	465.540	DERWQPYGNBVBMF-GXZWQRSESA-N	InChI=1S/C22H28FN3O5S/c1-14-12-26(15(2)13-27)22(28)19-10-17(6-9-20(19)31-21(14)11-24-3)25-32(29,30)18-7-4-16(23)5-8-18/h4-10,14-15,21,24-25,27H,11-13H2,1-3H3/t14-,15-,21-/m0/s1		chebi:35358		lincs	LSM-35727;	;formula	C22H28FN3O5S
chebi:88888				3-Sulfodeoxycholic acid		458.611	Deoxycholic acid 3-sulfate	Deoxycholic acid 3-sulphate	InChI=1S/C23H38O7S/c1-13(3-8-21(25)26)16-6-7-18-17-5-4-14-11-15(30-31(27,28)29)9-10-23(14,2)19(17)12-20(24)22(16)18/h13-20,22,24H,3-12H2,1-2H3,(H,25,26)(H,27,28,29)/t13-,14-,15-,16-,17+,18+,19+,20+,22?,23+/m1/s1	WSBVSABEAXNERB-JNLBVXOESA-N	(4R)-4-[(1S,2S,5R,7R,10S,11S,14R,16S)-16-hydroxy-2-methyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid	C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@](CC2)([C@]4(C([C@H](C3)O)[C@H](CC4)[C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])OS(=O)(O)=O	C23H38O7S		chebi:16158		cas	67030-48-2;	;hmdb	HMDB02504;	;pmid	22664055;	;formula	C23H38O7S
chebi:59481				alpha-D-Galp-(1->4)-alpha-D-Galp-(1->4)-beta-D-Glcp		alpha-Gal-(1->4)-alpha-Gal-(1->4)-beta-Glc	InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14-,15+,16-,17-,18-/m1/s1	504.43710	Globotriose	alpha-D-galactopyranosyl-(1->4)-alpha-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	Galalpha1-4Galalpha1-4Glcbeta	OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	C18H32O16	FYGDTMLNYKFZSV-KLBXQZKASA-N	alpha-D-Gal-(1->4)-alpha-D-Gal-(1->4)-beta-D-Glc	alpha-D-galactosyl-(1->4)-alpha-D-galactosyl-(1->4)-beta-D-glucose				pmid	8559043;	;formula	C18H32O16
chebi:100327				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		XHFXJTPXFPIUNX-DZXBDMBVSA-N	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	573.059	InChI=1S/C28H29ClN2O7S/c1-36-20-3-2-4-22(12-20)39(34,35)31-19-9-10-25-23(11-19)24-13-21(37-26(16-32)28(24)38-25)14-27(33)30-15-17-5-7-18(29)8-6-17/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24-,26+,28+/m1/s1	C28H29ClN2O7S		chebi:35358		lincs	LSM-11702;	;formula	C28H29ClN2O7S
chebi:42588				4-hydroxyphenyl retinamide		C26H33NO2	all-trans-4'-Hydroxyretinanilide	N-(4-hydroxyphenyl)all-trans retinamide	4-hydroxy(phenyl)retinamide	AKJHMTWEGVYYSE-FXILSDISSA-N	fenretinidum	N-(4-Hydroxyphenyl)retinamide	N-(4-HYDROXYPHENYL)ALL-TRANS RETINAMIDE	fenretinide	fenretinida	15-[(4-hydroxyphenyl)amino]retinal	391.54570	InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+	4-HPR	CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(=O)Nc1ccc(O)cc1		chebi:29347		pdbechem	FEN;	;kegg	D04162;	;formula	C26H33NO2;	;cas	65646-68-6;	;drugbank	DB05076;	;reaxys	5769490;	;pmid	22382323	22323082	22094120	22350416	22387538	22183330	22221098	20878269	22162577	21319187	21674264	22280430	21241664	20978709	21964808
chebi:108685				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C25H31F3N4O4/c1-15-13-32(16(2)14-33)23(34)11-17-10-20(8-9-21(17)36-22(15)12-29-3)31-24(35)30-19-6-4-18(5-7-19)25(26,27)28/h4-10,15-16,22,29,33H,11-14H2,1-3H3,(H2,30,31,35)/t15-,16+,22+/m0/s1	508.534	NMJAJKSBHFWFOJ-WJONJSRFSA-N	C25H31F3N4O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CNC)[C@H](C)CO				lincs	LSM-20084;	;formula	C25H31F3N4O4
chebi:89140				PC(20:2(11Z,14Z)/22:2(13Z,16Z))		Phosphatidylcholine(20:2/22:2)	Phosphatidylcholine(20:2n6/22:2n6)	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(20:2n6/22:2n6)	Phosphatidylcholine(20:2w6/22:2w6)	Lecithin	866.243	PC(20:2w6/22:2w6)	Phosphatidylcholine(42:4)	PC(20:2/22:2)	GPCho(42:4)	1-Eicosadienoyl-2-docosadienoyl-sn-glycero-3-phosphocholine	PC aa C42:4	PC(20:2n6/22:2n6)	(2-{[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	C50H92NO8P	VHZGGUTXBMEKQA-OARALLPOSA-N	GPCho(20:2/22:2)	InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,48H,6-13,18-19,24-47H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t48-/m1/s1	PC(42:4)	GPCho(20:2w6/22:2w6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08350;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H92NO8P;	;pmid	24023812
chebi:98869				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-N-[(1S)-1-phenylethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		431.507	C21H25N3O5S	C[C@@H](C1=CC=CC=C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@@H]3N2S(=O)(=O)C)CO	InChI=1S/C21H25N3O5S/c1-13(14-7-4-3-5-8-14)22-21(27)20-16(12-25)15-11-23-17(9-6-10-18(23)26)19(15)24(20)30(2,28)29/h3-10,13,15-16,19-20,25H,11-12H2,1-2H3,(H,22,27)/t13-,15-,16-,19+,20-/m0/s1	LURAPRBVZDLHCY-JVZMEXGZSA-N		chebi:22475		lincs	LSM-10248;	;formula	C21H25N3O5S
chebi:15452		chebi:323	chebi:10879	chebi:18667	chebi:10984		(R)-3-hydroxybutanoyl-CoA		(R)-3-Hydroxybutanoyl-CoA	QHHKKMYHDBRONY-WZZMXTMRSA-N	C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(3R)-3-Hydroxybutanoyl-CoA	C25H42N7O18P3S	InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14-,18-,19-,20+,24-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	853.62464		chebi:37050		kegg	C03561;	;formula	C25H42N7O18P3S
chebi:72198				phosphatidylserine O-38:1(1-)		803.1208	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	C44H85NO9P		chebi:68490		formula	C44H85NO9P
chebi:120087				2-[(2R,5S,6S)-5-[[anilino(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetic acid		C1C[C@@H]([C@H](O[C@H]1CC(=O)O)CO)NC(=O)NC2=CC=CC=C2	308.330	BUQXSKBONOCLOA-FRRDWIJNSA-N	InChI=1S/C15H20N2O5/c18-9-13-12(7-6-11(22-13)8-14(19)20)17-15(21)16-10-4-2-1-3-5-10/h1-5,11-13,18H,6-9H2,(H,19,20)(H2,16,17,21)/t11-,12+,13-/m1/s1	C15H20N2O5				lincs	LSM-31530;	;formula	C15H20N2O5
chebi:53160				12'-apo-beta-carotenal		[H]C(=O)C(\\C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C	BQTOMHXDSCUCFR-PHPDKTIJSA-N	12'-apo-beta-caroten-12'-al	InChI=1S/C25H34O/c1-20(11-7-8-12-22(3)19-26)13-9-14-21(2)16-17-24-23(4)15-10-18-25(24,5)6/h7-9,11-14,16-17,19H,10,15,18H2,1-6H3/b8-7+,13-9+,17-16+,20-11+,21-14+,22-12+	C25H34O	350.53690		chebi:51688		beilstein	1889023;	;pmid	15686550;	;formula	C25H34O
chebi:4953				exemestane		[H][C@@]12CC(=C)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]	296.40340	6-methylideneandrosta-1,4-diene-3,17-dione	exemestane	exemestanum	InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1	Exemestane	BFYIZQONLCFLEV-DAELLWKTSA-N	C20H24O2	6-methyleneandrosta-1,4-diene-3,17-dione	exemestano		chebi:77166	chebi:19168		wikipedia	Exemestane;	;kegg	D00963	C08162;	;formula	C20H24O2;	;cas	107868-30-4;	;drugbank	DB00990;	;reaxys	6609645;	;pmid	10882163
chebi:125234				2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-[1-azocanyl(oxo)methyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-5-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]yl]prop-2-ynyl]propanedioic acid dimethyl ester		853.956	HWBLKGXNEXHVTK-OJWWOZJMSA-N	COC(=O)C(CC#CC1=CC2=C(C=C1)NC(=O)[C@@]23[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC=CC=C5OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N8CCCCCCC8)C(=O)OC	C50H51N3O10	InChI=1S/C50H51N3O10/c1-60-46(56)36(47(57)61-2)23-16-17-32-25-26-38-37(31-32)50(49(59)51-38)40(45(55)52-27-14-4-3-5-15-28-52)42-48(58)63-43(34-20-10-7-11-21-34)41(33-18-8-6-9-19-33)53(42)44(50)35-22-12-13-24-39(35)62-30-29-54/h6-13,18-22,24-26,31,36,40-44,54H,3-5,14-15,23,27-30H2,1-2H3,(H,51,59)/t40-,41-,42-,43+,44+,50-/m1/s1				lincs	LSM-36702;	;formula	C50H51N3O10
chebi:108138				1-phenyl-N-[(phenylmethylene)amino]methanimine		C1=CC=C(C=C1)C=NN=CC2=CC=CC=C2	CWLGEPSKQDNHIO-UHFFFAOYSA-N	208.259	InChI=1S/C14H12N2/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14/h1-12H	C14H12N2				lincs	LSM-19515;	;formula	C14H12N2
chebi:16859		chebi:25732	chebi:7813	chebi:14704		oxaloacetic acid 4-methyl ester		InChI=1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)	COC(=O)CC(=O)C(O)=O	4-methoxy-2,4-dioxobutanoic acid	Oxaloacetate 4-methyl ester	146.09814	C5H6O5	MAIRDOOJJIGWBJ-UHFFFAOYSA-N		chebi:36244		cas	13192-05-7;	;kegg	C03716;	;formula	C5H6O5
chebi:111628				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		C33H40N4O6	InChI=1S/C33H40N4O6/c1-22-19-37(23(2)21-38)32(40)18-25-17-27(34-31(39)16-24-8-6-5-7-9-24)12-15-29(25)43-30(22)20-36(3)33(41)35-26-10-13-28(42-4)14-11-26/h5-15,17,22-23,30,38H,16,18-21H2,1-4H3,(H,34,39)(H,35,41)/t22-,23-,30+/m1/s1	588.695	CGYYYKYOQGTOJG-JWUQWVJQSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO				lincs	LSM-23042;	;formula	C33H40N4O6
chebi:94140				3-anilino-4-[1-[3-(1-imidazolyl)propyl]-3-indolyl]pyrrole-2,5-dione		411.457	KIWODJBCHRADND-UHFFFAOYSA-N	C1=CC=C(C=C1)NC2=C(C(=O)NC2=O)C3=CN(C4=CC=CC=C43)CCCN5C=CN=C5	C24H21N5O2	InChI=1S/C24H21N5O2/c30-23-21(22(24(31)27-23)26-17-7-2-1-3-8-17)19-15-29(20-10-5-4-9-18(19)20)13-6-12-28-14-11-25-16-28/h1-5,7-11,14-16H,6,12-13H2,(H2,26,27,30,31)				lincs	LSM-4753;	;formula	C24H21N5O2
chebi:72532				sphingomyelin 42:0		sphingomyelin(42:0)	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	C47H97N2O6P	816.7083812	SM(42:0)	SM 42:0		chebi:64583		formula	C47H97N2O6P
chebi:121414				2-[(4-chloroanilino)methylidene]-5-phenylcyclohexane-1,3-dione		C1C(CC(=O)/C(=C\\NC2=CC=C(C=C2)Cl)/C1=O)C3=CC=CC=C3	C19H16ClNO2	WSNOMGCXCMXPNC-ATVHPVEESA-N	InChI=1S/C19H16ClNO2/c20-15-6-8-16(9-7-15)21-12-17-18(22)10-14(11-19(17)23)13-4-2-1-3-5-13/h1-9,12,14,21H,10-11H2/b17-12-	325.789				lincs	LSM-32857;	;formula	C19H16ClNO2
chebi:28822		chebi:24763	chebi:2798		arachidic acid		C20H40O2	CH3-[CH2]18-COOH	VKOBVWXKNCXXDE-UHFFFAOYSA-N	n-eicosanoic acid	arachidinic acid	CCCCCCCCCCCCCCCCCCCC(O)=O	icosanoic acid	C20:0	Arachidic acid	Eicosanoic acid	eicosoic acid	Arachinsaeure	InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)	Icosanoic acid	312.53040		chebi:15904	chebi:39418		wikipedia	Arachidic_acid;	;pdbechem	DCR;	;kegg	C06425;	;formula	C20H40O2;	;lipid_maps_instance	LMFA01010020;	;cas	506-30-9;	;patent	CN102352348	WO2013000382;	;metacyc	ARACHIDIC_ACID;	;knapsack	C00001209;	;pmid	19908738	17279692	18036601;	;beilstein	1788211;	;hmdb	HMDB02212;	;gmelin	854866;	;reaxys	1788211
chebi:94185				N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]-2-thiophenecarboxamide		QSVBKTQBVIMRBD-UHFFFAOYSA-N	C19H13N3O2S	C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NC(=O)C4=CC=CS4	InChI=1S/C19H13N3O2S/c23-18(16-10-5-11-25-16)21-13-7-2-1-6-12(13)17-19(24)22-15-9-4-3-8-14(15)20-17/h1-11H,(H,21,23)(H,22,24)	347.392				lincs	LSM-4805;	;formula	C19H13N3O2S
chebi:66650				macluraxanthone C		CC(C)=CCc1c(O)c(c(O)c2c1oc1c(O)c(O)ccc1c2=O)C(C)(C)C=C	InChI=1S/C23H24O6/c1-6-23(4,5)16-18(26)13(8-7-11(2)3)21-15(20(16)28)17(25)12-9-10-14(24)19(27)22(12)29-21/h6-7,9-10,24,26-28H,1,8H2,2-5H3	C23H24O6	396.43310	2-(1,1-dimethyl-allyl)-1,3,5,6-tetrahydroxy-4-(3-methyl-but-2-enyl)-xanthen-9-one	INSDJDFCZJWKAI-UHFFFAOYSA-N	1,3,5,6-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-4-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one		chebi:51149		pmid	17191926	11087602	18274278;	;formula	C23H24O6;	;reaxys	8735066
chebi:3751				clomazone		FMC57020	CC1(C)CON(Cc2ccccc2Cl)C1=O	2-(2-chlorobenzyl)-4,4-dimethyl-1,2-oxazolidin-3-one	C12H14ClNO2	Dimethazone	KIEDNEWSYUYDSN-UHFFFAOYSA-N	239.69800	InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3				wikipedia	Clomazone;	;pesticides	clomazone;	;kegg	C11095;	;formula	C12H14ClNO2;	;cas	81777-89-1;	;pmid	24792474	24562457	24515809	25380132;	;reaxys	7480026
chebi:65545				norcaesalpinin E		IBALQPBIWZLHPR-SJEMMDPOSA-N	InChI=1S/C21H28O6/c1-11(22)27-16-5-7-19(2,3)21(25)10-14(23)17-13(20(16,21)4)9-15-12(18(17)24)6-8-26-15/h6,8,13-14,16-17,23,25H,5,7,9-10H2,1-4H3/t13-,14-,16-,17-,20-,21+/m0/s1	C21H28O6	(1S,4aR,6S,6aS,11aS,11bS)-4a,6-dihydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-1-yl acetate	[H][C@]12Cc3occc3C(=O)[C@]1([H])[C@@H](O)C[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C	376.44340		chebi:35681	chebi:47622	chebi:76224	chebi:37407	chebi:51689	chebi:26878		reaxys	10723935;	;formula	C21H28O6;	;pmid	15921414
chebi:50619				gamma-Glu-Ala		gamma-Glutamylalanine	5-L-Glutamyl-L-alanine	C8H14N2O5	L-gamma-Glu-L-Ala	218.20724	InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1	WQXXXVRAFAKQJM-WHFBIAKZSA-N	C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O	L-gamma-glutamyl-L-alanine	gamma-L-Glutamyl-L-alanine	N-L-gamma-glutamyl-L-alanine		chebi:50621		beilstein	1728785;	;hmdb	HMDB06248;	;formula	C8H14N2O5;	;cas	5875-41-2;	;pmid	14494011	14213360	5867340;	;reaxys	1728785
chebi:105310				2-[[2-methyl-5-(3-methyl-4-oxo-1-phthalazinyl)phenyl]sulfonylamino]acetic acid ethyl ester		SCNANPLSNGDYJM-UHFFFAOYSA-N	C20H21N3O5S	InChI=1S/C20H21N3O5S/c1-4-28-18(24)12-21-29(26,27)17-11-14(10-9-13(17)2)19-15-7-5-6-8-16(15)20(25)23(3)22-19/h5-11,21H,4,12H2,1-3H3	CCOC(=O)CNS(=O)(=O)C1=C(C=CC(=C1)C2=NN(C(=O)C3=CC=CC=C32)C)C	415.465		chebi:46874		lincs	LSM-16673;	;formula	C20H21N3O5S
chebi:70287				Torrubiellone B, (cis)-		cis- 5-(1,4-dihydroxycyclohexyl)-4-hydroxy-3-[(2E,4E,6E)-8-(hydroxymethyl)deca-2,4,6-trienoyl]-1H-pyridin-2-one	C22H29NO6	CCC(CO)\\C=C\\C=C\\C=C\\C(=O)c1c(O)c(c[nH]c1=O)[C@@]1(O)CC[C@H](O)CC1	KQURUXJOTYKSMO-ZSBVLOQZSA-N	InChI=1S/C22H29NO6/c1-2-15(14-24)7-5-3-4-6-8-18(26)19-20(27)17(13-23-21(19)28)22(29)11-9-16(25)10-12-22/h3-8,13,15-16,24-25,29H,2,9-12,14H2,1H3,(H2,23,27,28)/b4-3+,7-5+,8-6+/t15?,16-,22+	403.46880		chebi:76224		pmid	21090800;	;formula	C22H29NO6
chebi:96218				3-[[[(4S,5S)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)[C@@H](C)CO	FZGPYLHWXNIREJ-NOMHHCBYSA-N	InChI=1S/C29H38N2O6S/c1-20-16-31(21(2)19-32)38(35,36)28-13-12-24(23-9-5-4-6-10-23)15-26(28)37-27(20)18-30(3)17-22-8-7-11-25(14-22)29(33)34/h7-9,11-15,20-21,27,32H,4-6,10,16-19H2,1-3H3,(H,33,34)/t20-,21-,27+/m0/s1	542.689	C29H38N2O6S		chebi:22723		lincs	LSM-7597;	;formula	C29H38N2O6S
chebi:67406				Gusanlungionoside C		C25H42O11	InChI=1S/C25H42O11/c1-11-8-14(27)9-25(4,5)15(11)7-6-12(2)33-24-22(20(31)18(29)16(10-26)35-24)36-23-21(32)19(30)17(28)13(3)34-23/h8,12-13,15-24,26,28-32H,6-7,9-10H2,1-5H3/t12-,13+,15-,16-,17+,18-,19-,20+,21-,22-,23+,24-/m1/s1	[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](C)CC[C@]1([H])C(C)=CC(=O)CC1(C)C	518.59440	ZUTSCUCRFVUYIA-XUGLSIFHSA-N	(6S,9R)-9-hydroxymegastigman-4-en-3-one 9-O-alpha-L-rhamnopyranosyl-(1''->2')-beta-D-glucopyranoside				pmid	21500777;	;formula	C25H42O11
chebi:109753				N-[2-[(2-methylphenyl)methylthio]ethyl]-3-[(4-methylphenyl)thio]propanamide		359.552	InChI=1S/C20H25NOS2/c1-16-7-9-19(10-8-16)24-13-11-20(22)21-12-14-23-15-18-6-4-3-5-17(18)2/h3-10H,11-15H2,1-2H3,(H,21,22)	RMPQMISLVWLPCK-UHFFFAOYSA-N	C20H25NOS2	CC1=CC=C(C=C1)SCCC(=O)NCCSCC2=CC=CC=C2C		chebi:35683		lincs	LSM-21181;	;formula	C20H25NOS2
chebi:98138				(5R,6R,9R)-14-(cyclobutanecarbonylamino)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		InChI=1S/C26H40N4O5/c1-6-12-27-26(33)30-14-17(2)23(34-5)15-29(4)25(32)21-11-10-20(13-22(21)35-16-18(30)3)28-24(31)19-8-7-9-19/h10-11,13,17-19,23H,6-9,12,14-16H2,1-5H3,(H,27,33)(H,28,31)/t17-,18-,23+/m1/s1	C26H40N4O5	JIFPRSYXXRNMQX-PNCHPQGNSA-N	CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCC3)OC[C@H]1C)C)OC)C	488.621		chebi:24995		lincs	LSM-9517;	;formula	C26H40N4O5
chebi:127711				(4S,7S)-4-[(4-methoxyphenyl)methyl]-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		CC(C)[C@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2	InChI=1S/C20H28N4O3/c1-14(2)19-13-27-12-17-11-24(23-22-17)9-8-16(20(25)21-19)10-15-4-6-18(26-3)7-5-15/h4-7,11,14,16,19H,8-10,12-13H2,1-3H3,(H,21,25)/t16-,19-/m1/s1	BUJNRAADAGIHRJ-VQIMIIECSA-N	C20H28N4O3	372.462		chebi:24995		lincs	LSM-39268;	;formula	C20H28N4O3
chebi:30699				tetrachloro(dioxo)molybdate(2-)		Cl4MoO2	InChI=1S/4ClH.Mo.2O/h4*1H;;;/q;;;;+2;;/p-4	[MoCl4O2](2-)	Cl[Mo--](Cl)(Cl)(Cl)(=O)=O	tetrachlorodioxomolybdate(2-)	269.74960	tetrachloridodioxidomolybdate(VI)	NUCHHDBSLTYJCG-UHFFFAOYSA-J	tetrachloridodioxidomolybdate(2-)				gmelin	101356;	;formula	Cl4MoO2;	;molbase	1525
chebi:65769				dieckol		DRZQFGYIIYNNEC-UHFFFAOYSA-N	InChI=1S/C36H22O18/c37-12-1-13(38)3-15(2-12)49-31-22(44)10-25(47)34-35(31)54-30-21(43)8-17(9-27(30)52-34)48-28-19(41)6-16(7-20(28)42)50-32-23(45)11-24(46)33-36(32)53-29-18(40)4-14(39)5-26(29)51-33/h1-11,37-47H	4-[4-[[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxydibenzo[b,e][1,4]dioxin-2-yl]oxy]-3,5-dihydroxyphenoxy]-dibenzo[b,e][1,4]dioxin-1,3,6,8-tetrol	C36H22O18	4-(4-{[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxyoxanthren-2-yl]oxy}-3,5-dihydroxyphenoxy)oxanthrene-1,3,6,8-tetrol	742.54910	Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4cc(Oc5c(O)cc(Oc6c(O)cc(O)c7Oc8cc(O)cc(O)c8Oc67)cc5O)cc(O)c4Oc23)c1		chebi:35618		wikipedia	Dieckol;	;pmid	19201199	19896528	22227338	22112542	20600532	23054486	22504843;	;formula	C36H22O18;	;reaxys	5714171
chebi:27483		chebi:22862	chebi:3076		betalamic acid		YQDKULBMDMPFLH-FSRBREEPSA-N	211.17150	Betalamic acid	OC(=O)[C@@H]1CC(=C/C=O)\\C=C(N1)C(O)=O	(S-(E))-1,2,3,4-tetrahydro-4-(oxoethylidene)-2,6-pyridinedicarboxylic acid	InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1-/t7-/m0/s1	(2S,4E)-4-(2-oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid	C9H9NO5		chebi:35692		cas	18766-66-0;	;beilstein	480821;	;kegg	C08538;	;knapsack	C00001582;	;formula	C9H9NO5
chebi:93727				N-[4-(9-acridinylmethyl)-3-methoxyphenyl]methanesulfonamide		C22H20N2O3S	JRNUZHHDXNSOMO-UHFFFAOYSA-N	392.473	COC1=C(C=CC(=C1)NS(=O)(=O)C)CC2=C3C=CC=CC3=NC4=CC=CC=C42	InChI=1S/C22H20N2O3S/c1-27-22-14-16(24-28(2,25)26)12-11-15(22)13-19-17-7-3-5-9-20(17)23-21-10-6-4-8-18(19)21/h3-12,14,24H,13H2,1-2H3				lincs	LSM-4221;	;formula	C22H20N2O3S
chebi:23449				cyclic peptide		peptide cyclique	Cyclopeptid	cyclic peptides	peptido ciclico	Zyklopeptid		chebi:16670		
chebi:6628				Macrozamin		C13H24N2O11	DQCANINXHQSIAW-PIPPMKSRSA-N	InChI=1S/C13H24N2O11/c1-15(22)14-4-25-13-11(21)9(19)8(18)6(26-13)3-24-12-10(20)7(17)5(16)2-23-12/h5-13,16-21H,2-4H2,1H3/b15-14-/t5-,6-,7+,8-,9+,10-,11-,12+,13-/m1/s1	C\\[N+]([O-])=N\\CO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	384.337	Macrozamin				cas	6327-93-1;	;kegg	C08504;	;knapsack	C00001545;	;formula	C13H24N2O11
chebi:60116				nipecotamide		nipecotic acid amide	piperidine-3-carboxamide	C6H12N2O	3-piperidinecarboxamide	InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)	BVOCPVIXARZNQN-UHFFFAOYSA-N	NC(=O)C1CCCNC1	128.17230	hexahydronicotinamide		chebi:48592		beilstein	112896;	;cas	4138-26-5;	;lincs	LSM-4501;	;formula	C6H12N2O
chebi:130851				LSM-42400		C24H32N2O3	InChI=1S/C24H32N2O3/c1-3-4-16-7-9-18(10-8-16)23-20(14-25(2)22(28)13-17-5-6-17)26(21(23)15-27)24(29)19-11-12-19/h3-4,7-10,17,19-21,23,27H,5-6,11-15H2,1-2H3/t20-,21+,23+/m0/s1	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2CO)C(=O)C3CC3)CN(C)C(=O)CC4CC4	YSSXVWIIEMOJRT-QZNHQXDQSA-N	396.523				lincs	LSM-42400;	;formula	C24H32N2O3
chebi:31220				Anemone purple anthocyanin 1		Anemone purple anthocyanin 1	InChI=1S/C64H66O41/c65-18-35-42(76)47(81)56(102-39(73)10-4-22-2-7-27(67)31(71)12-22)64(99-35)105-57-48(82)44(78)37(20-94-40(74)17-41(75)103-55(60(91)92)52(86)58(87)88)101-63(57)98-34-16-25-29(69)14-24(95-61-50(84)45(79)43(77)36(100-61)19-93-38(72)9-3-21-1-6-26(66)30(70)11-21)15-32(25)96-53(34)23-5-8-28(68)33(13-23)97-62-51(85)46(80)49(83)54(104-62)59(89)90/h1-16,35-37,42-52,54-57,61-65,76-86H,17-20H2,(H8-,66,67,68,69,70,71,72,73,87,88,89,90,91,92)/p+1/t35-,36-,37-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52?,54+,55?,56-,57-,61-,62-,63-,64+/m1/s1	KXTNSKPGQDSDFJ-COGXCMLNSA-O	C64H67O41	1492.195	OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O[C@@H]5O[C@H](COC(=O)\\C=C\\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)cc4[o+]c3-c3ccc(O)c(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)c3)O[C@H](COC(=O)CC(=O)OC(C(O)C(O)=O)C(O)=O)[C@H](O)[C@@H]2O)[C@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O		chebi:71583		kegg	C12129;	;formula	C64H67O41
chebi:131857				3-farnesyl-6-hydroxy-2,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylate		BAJLPQKQXYOBIY-NXGXIAAHSA-M	C25H35O4	C1(C(C(=C(C(=C1C)O)C(=O)[O-])C)(C/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)C)=O	6-hydroxy-2,3,5-trimethyl-4-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-1,5-diene-1-carboxylate	InChI=1S/C25H36O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-25(7)20(6)21(24(28)29)22(26)19(5)23(25)27/h10,12,14,26H,8-9,11,13,15H2,1-7H3,(H,28,29)/p-1/b17-12+,18-14+	399.544	3-farnesyl-6-hydroxy-2,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylate		chebi:35902	chebi:36059		pmid	23116177;	;formula	C25H35O4
chebi:122016				6-bromo-2-(3-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-4-quinolinecarboxamide		WJQVUVPLOIOXNA-UHFFFAOYSA-N	C22H13BrF3N3O	472.258	C1=CC(=CN=C1)C2=NC3=C(C=C(C=C3)Br)C(=C2)C(=O)NC4=CC=C(C=C4)C(F)(F)F	InChI=1S/C22H13BrF3N3O/c23-15-5-8-19-17(10-15)18(11-20(29-19)13-2-1-9-27-12-13)21(30)28-16-6-3-14(4-7-16)22(24,25)26/h1-12H,(H,28,30)				lincs	LSM-33459;	;formula	C22H13BrF3N3O
chebi:121041				N-butyl-5-methoxy-1H-indole-2-carboxamide		InChI=1S/C14H18N2O2/c1-3-4-7-15-14(17)13-9-10-8-11(18-2)5-6-12(10)16-13/h5-6,8-9,16H,3-4,7H2,1-2H3,(H,15,17)	C14H18N2O2	CCCCNC(=O)C1=CC2=C(N1)C=CC(=C2)OC	246.305	RJGMEDBQCQLMBH-UHFFFAOYSA-N		chebi:46921		lincs	LSM-32484;	;formula	C14H18N2O2
chebi:71084				N-nonadecanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	UHTIFZGXWNINTO-DGCBLEKZSA-N	1-O-beta-D-glucosyl-15-methyl-N-nonadecanoylhexadecasphing-4-enine	InChI=1S/C42H81NO8/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-31-38(46)43-35(33-50-42-41(49)40(48)39(47)37(32-44)51-42)36(45)30-27-24-21-18-16-17-20-23-26-29-34(2)3/h27,30,34-37,39-42,44-45,47-49H,4-26,28-29,31-33H2,1-3H3,(H,43,46)/b30-27+/t35-,36+,37+,39+,40-,41+,42+/m0/s1	C42H81NO8	728.09440		chebi:70815		formula	C42H81NO8
chebi:116102				N-cycloheptyl-2-[(6-nitro-1H-benzimidazol-2-yl)thio]acetamide		C1CCCC(CC1)NC(=O)CSC2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-]	InChI=1S/C16H20N4O3S/c21-15(17-11-5-3-1-2-4-6-11)10-24-16-18-13-8-7-12(20(22)23)9-14(13)19-16/h7-9,11H,1-6,10H2,(H,17,21)(H,18,19)	C16H20N4O3S	348.422	UXAHGCRRTODSNS-UHFFFAOYSA-N				lincs	LSM-27558;	;formula	C16H20N4O3S
chebi:51260				triazoline		C2H5N3				formula	C2H5N3
chebi:2866				ascaridole		1-methyl-4-(1-methylethyl)-2,3-dioxabicyclo[2.2.2]oct-5-ene	1,4-peroxido-p-menthene-2	168.23284	InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3	MGYMHQJELJYRQS-UHFFFAOYSA-N	1-isopropyl-4-methyl-2,3-dioxabicyclo[2.2.2]oct-5-ene	4-methyl-1-(propan-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene	CC(C)C12CCC(C)(OO1)C=C2	C10H16O2	1,4-epidioxy-p-menth-2-ene	Ascaridole	1,4-peroxy-p-menth-2-ene		chebi:25702		wikipedia	Ascaridole;	;cas	512-85-6;	;kegg	C09836;	;hmdb	HMDB35766;	;formula	C10H16O2;	;beilstein	121382;	;pmid	24645715	24184772;	;knapsack	C00003027;	;reaxys	121382
chebi:92191				2-cyano-3-(3,4-dihydroxyphenyl)-N-[(1R)-1-phenylethyl]-2-propenamide		308.332	C18H16N2O3	C[C@H](C1=CC=CC=C1)NC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N	InChI=1S/C18H16N2O3/c1-12(14-5-3-2-4-6-14)20-18(23)15(11-19)9-13-7-8-16(21)17(22)10-13/h2-10,12,21-22H,1H3,(H,20,23)/t12-/m1/s1	UMGQVUWXNOJOSJ-GFCCVEGCSA-N		chebi:24689		lincs	LSM-2228;	;formula	C18H16N2O3
chebi:53159				(3R)-3-hydroxy-8'-apo-beta-carotenal		(3R)-3-hydroxy-8'-apo-beta-carotenal	432.63740	InChI=1S/C30H40O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,22,28,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t28-/m1/s1	beta-citraurin	[H]C(=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C	AVPAEFHIEZLSLZ-QCPGYTKSSA-N	C30H40O2	(3R)-3-hydroxy-8'-apo-beta-caroten-8'-al	apo-8'-zeaxanthinal		chebi:51688		agr	IND21977971;	;hmdb	HMDB35091;	;formula	C30H40O2;	;beilstein	2309631	7888297;	;pmid	16848534	11312902	4387616;	;reaxys	2309631
chebi:126446				LSM-38010		InChI=1S/C24H34N2O3/c1-4-8-17-11-13-18(14-12-17)23-20(15-25(6-3)22(28)5-2)26(21(23)16-27)24(29)19-9-7-10-19/h4,8,11-14,19-21,23,27H,5-7,9-10,15-16H2,1-3H3/t20-,21+,23-/m0/s1	398.539	TZEUCKCBNOSTOD-XJUOHMSHSA-N	C24H34N2O3	CCC(=O)N(CC)C[C@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=C(C=C3)C=CC				lincs	LSM-38010;	;formula	C24H34N2O3
chebi:109325				2,5-dimethyl-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine		CC1=NC2=NC(=NN2C(=C1)NC3=CC(=C(C(=C3)OC)OC)OC)C	C16H19N5O3	KEOQSRHBFGLCBV-UHFFFAOYSA-N	InChI=1S/C16H19N5O3/c1-9-6-14(21-16(17-9)18-10(2)20-21)19-11-7-12(22-3)15(24-5)13(8-11)23-4/h6-8,19H,1-5H3	329.354				lincs	LSM-20723;	;formula	C16H19N5O3
chebi:103208				1-[(2R,3R,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2-methoxyphenyl)urea		InChI=1S/C22H29N3O6S/c1-30-20-10-6-5-9-18(20)24-22(27)25-19-12-11-16(31-21(19)15-26)13-14-23-32(28,29)17-7-3-2-4-8-17/h2-10,16,19,21,23,26H,11-15H2,1H3,(H2,24,25,27)/t16-,19+,21-/m0/s1	C22H29N3O6S	XDPGLRIFEVLTPI-SCWSEQNSSA-N	463.549	COC1=CC=CC=C1NC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3				lincs	LSM-14553;	;formula	C22H29N3O6S
chebi:20506				5,6,7,8-tetrahydrofolic acid		tetrahydrofolate	N-[4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzoyl]-L-glutamic acid	5,6,7,8-tetrahydrofolic acid	InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1	MSTNYGQPCMXVAQ-KIYNQFGBSA-N	5,6,7,8-Tetrahydrofolate	(6S)-Tetrahydrofolic acid	THF	Tetrahydrofolic acid	(6S)-Tetrahydrofolate	C19H23N7O6	445.42950	Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1	(6S)-THFA	tetrahydrofolic acid		chebi:26907		beilstein	101189;	;kegg	C00101;	;formula	C19H23N7O6;	;cas	135-16-0;	;drugbank	DB00116;	;knapsack	C00007249
chebi:46640				diketone		diketones		chebi:17087		wikipedia	Diketone
chebi:37254				zincide		65.39000	zinc anion	InChI=1S/Zn/q-1	zincide	zinc(1-)	zincide(1-)	Zn	UFLZNUWLGDSEQA-UHFFFAOYSA-N	zincide(-I)	Zn(-)	[Zn-]				cas	19229-95-9;	;formula	Zn
chebi:127429				(4R,7S)-4-[(4-methoxyphenyl)methyl]-7-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		420.505	C24H28N4O3	COC1=CC=C(C=C1)C[C@@H]2CCN3C=C(COC[C@@H](NC2=O)CC4=CC=CC=C4)N=N3	InChI=1S/C24H28N4O3/c1-30-23-9-7-19(8-10-23)13-20-11-12-28-15-22(26-27-28)17-31-16-21(25-24(20)29)14-18-5-3-2-4-6-18/h2-10,15,20-21H,11-14,16-17H2,1H3,(H,25,29)/t20-,21-/m0/s1	DGLSYQHHAPLUOV-SFTDATJTSA-N		chebi:24995		lincs	LSM-38987;	;formula	C24H28N4O3
chebi:78957				ascr#19		344.44310	InChI=1S/C18H32O6/c1-13(23-18-16(20)12-15(19)14(2)24-18)10-8-6-4-3-5-7-9-11-17(21)22/h9,11,13-16,18-20H,3-8,10,12H2,1-2H3,(H,21,22)/b11-9+/t13-,14+,15-,16-,18-/m1/s1	C18H32O6	C[C@H](CCCCCCC\\C=C\\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	KSEGTUNZXFPMMN-RSADRIIDSA-N	(2E,11R)-11-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]dodec-2-enoic acid	11R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-dodecenoic acid		chebi:79020		smid	ascr%2319%0D;	;cas	1355681-55-8;	;pmid	22239548;	;formula	C18H32O6;	;reaxys	22233410
chebi:123664				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		IUWUHICBQVKRRR-UGCAPWQASA-N	C28H44F3N3O5	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	InChI=1S/C28H44F3N3O5/c1-19-16-34(20(2)18-35)27(37)23-15-22(32(4)5)10-11-24(23)39-21(3)9-7-8-14-38-25(19)17-33(6)26(36)12-13-28(29,30)31/h10-11,15,19-21,25,35H,7-9,12-14,16-18H2,1-6H3/t19-,20+,21-,25+/m0/s1	559.662		chebi:24995		lincs	LSM-35106;	;formula	C28H44F3N3O5
chebi:38895				cyanotriphenylborate(1-)		268.14014	C19H15BN	cyanotriphenylboranuide	InChI=1S/C19H15BN/c21-16-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H/q-1	N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1	(cyanido-kappaC)(triphenyl)borate(1-)	(cyano-kappaC)(triphenyl)borate(1-)	HYJITQQQMJSBOL-UHFFFAOYSA-N				beilstein	3910397;	;gmelin	53607;	;formula	C19H15BN
chebi:128549				[(8S,9S,10R)-6-(benzenesulfonyl)-9-[4-(2-cyclopentylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C28H34N2O3S	C1CCC(C1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)S(=O)(=O)C5=CC=CC=C5	InChI=1S/C28H34N2O3S/c31-21-27-28(24-16-14-23(15-17-24)13-12-22-8-4-5-9-22)26-20-29(18-6-7-19-30(26)27)34(32,33)25-10-2-1-3-11-25/h1-3,10-11,14-17,22,26-28,31H,4-9,18-21H2/t26-,27+,28+/m1/s1	478.648	OYGJGQMEHJXORO-PKTNWEFCSA-N				lincs	LSM-40103;	;formula	C28H34N2O3S
chebi:34281				2-Hydroxy-3-methylbenzalpyruvate		206.195	Cc1cccc(\\C=C/C(=O)C(O)=O)c1O	2-Hydroxy-3-methylbenzalpyruvate	InChI=1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)/b6-5-	DWONKORAGIKGGD-WAYWQWQTSA-N	C11H10O4		chebi:24689		kegg	C14086;	;formula	C11H10O4
chebi:119689				N-[[(2S,3R)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		UTNRSLHBUZLCKT-PMAPCBKXSA-N	471.590	C26H37N3O5	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	InChI=1S/C26H37N3O5/c1-17-14-29(18(2)16-30)26(32)22-12-21(19-6-4-5-7-19)13-27-24(22)34-23(17)15-28(3)25(31)20-8-10-33-11-9-20/h6,12-13,17-18,20,23,30H,4-5,7-11,14-16H2,1-3H3/t17-,18-,23-/m1/s1		chebi:35618		lincs	LSM-31134;	;formula	C26H37N3O5
chebi:101801				2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[oxo(pyridin-4-yl)methyl]amino]-2-oxanyl]acetic acid		C14H18N2O5	294.304	C1C[C@@H]([C@@H](O[C@H]1CC(=O)O)CO)NC(=O)C2=CC=NC=C2	InChI=1S/C14H18N2O5/c17-8-12-11(2-1-10(21-12)7-13(18)19)16-14(20)9-3-5-15-6-4-9/h3-6,10-12,17H,1-2,7-8H2,(H,16,20)(H,18,19)/t10-,11+,12+/m1/s1	PLQUATFCVTZMJC-WOPDTQHZSA-N				lincs	LSM-13163;	;formula	C14H18N2O5
chebi:123320				N-(3-fluorophenyl)benzamide		215.223	InChI=1S/C13H10FNO/c14-11-7-4-8-12(9-11)15-13(16)10-5-2-1-3-6-10/h1-9H,(H,15,16)	C13H10FNO	C1=CC=C(C=C1)C(=O)NC2=CC(=CC=C2)F	KOUNOYCEOGJXJH-UHFFFAOYSA-N		chebi:22702		lincs	LSM-34763;	;formula	C13H10FNO
chebi:117431				2-[(1S,3S,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		ZQPIRYHZQRYESG-WRGRXTPVSA-N	417.499	C22H31N3O5	InChI=1S/C22H31N3O5/c1-25(2)20(27)11-15-10-17-16-9-14(24-22(28)23-13-5-3-4-6-13)7-8-18(16)30-21(17)19(12-26)29-15/h7-9,13,15,17,19,21,26H,3-6,10-12H2,1-2H3,(H2,23,24,28)/t15-,17-,19-,21+/m0/s1	CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCC4				lincs	LSM-28880;	;formula	C22H31N3O5
chebi:90933				cariprazine		InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/t16-,17-	C1[C@H](CC[C@@H](C1)CCN2CCN(CC2)C=3C(=C(C=CC3)Cl)Cl)NC(N(C)C)=O	RGH 188	N'-(trans-4-{2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl}cyclohexyl)-N,N-dimethylurea	KPWSJANDNDDRMB-QAQDUYKDSA-N	cariprazine	RGH-188	C21H32Cl2N4O	427.412		chebi:23697		wikipedia	Cariprazine;	;kegg	D09997;	;formula	C21H32Cl2N4O;	;cas	839712-12-8;	;drugbank	DB06016;	;pmid	26419293	26075487	26717533	25056368	26044980	23138433	24975932	25692006	24048386	26655189	25532076	26655732	26586950	25083572	22537450	26472602	24229617	26160196	23966785	25562205	26541814	26510944	26723167	24412468;	;reaxys	18784658
chebi:40611		chebi:40604	chebi:22234		adamantanone		ADAMANTANONE	O=C1C2CC3CC(C2)CC1C3	C10H14O	2-adamantanone	2-adamantone	IYKFYARMMIESOX-UHFFFAOYSA-N	2-oxoadamantane	tricyclo[3.3.1.1(3,7)]decan-2-one	adamantan-2-one	150.21756	InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2		chebi:22235		cas	700-58-3;	;pdbechem	ADO;	;gmelin	122962;	;formula	150.21756	C10H14O;	;um-bbd_compid	c0604;	;beilstein	1210235;	;drugbank	DB02125
chebi:81778				probenazole		3-(2-propen-1-yloxy)-1,2-benzisothiazole 1,1-dioxide	WHHIPMZEDGBUCC-UHFFFAOYSA-N	3-(allyloxy)-1,2-benzothiazole 1,1-dioxide	3-allyloxy-1,2-benz[d]isothiazole 1,1-dioxide	C10H9NO3S	3-(2-Propenyloxy)-1,2-benzisothiazole 1,1-dioxide	C=CCOC1=NS(=O)(=O)c2ccccc12	223.24800	InChI=1S/C10H9NO3S/c1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h2-6H,1,7H2		chebi:35618		pesticides	probenazole;	;kegg	C18483;	;formula	C10H9NO3S;	;cas	27605-76-1;	;patent	CN101822265	CN101828561;	;pmid	19799551	16529792	11169191	21110127;	;reaxys	1214464
chebi:86521				(2S)-2-methyltetradecanoyl-CoA(4-)		CCCCCCCCCCCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(2S)-2-methyltetradecanoyl-coenzyme A(4-)	C36H60N7O17P3S	(2S)-2-methyltetradecanoyl-CoA	(2S)-2-methylmyristoyl-CoA(4-)	InChI=1S/C36H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-24(2)35(48)64-19-18-38-26(44)16-17-39-33(47)30(46)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-29(59-61(49,50)51)28(45)34(58-25)43-23-42-27-31(37)40-22-41-32(27)43/h22-25,28-30,34,45-46H,5-21H2,1-4H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/t24-,25+,28+,29+,30-,34+/m0/s1	987.88700	KJEFZXSIQKASDI-YFHVBOCQSA-J		chebi:83139	chebi:57314		formula	C36H60N7O17P3S
chebi:133539				Hydroxy-eicosatrienoate				chebi:131871		formula	
chebi:110613				1-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=CC=C3)C)OC)C	C28H40N4O4	KXFHRBKAIONQAO-IPVFLDMMSA-N	496.643	InChI=1S/C28H40N4O4/c1-6-14-29-28(34)30-23-12-13-24-25(15-23)36-19-21(3)32(17-22-10-8-7-9-11-22)16-20(2)26(35-5)18-31(4)27(24)33/h7-13,15,20-21,26H,6,14,16-19H2,1-5H3,(H2,29,30,34)/t20-,21-,26-/m1/s1		chebi:24995		lincs	LSM-22058;	;formula	C28H40N4O4
chebi:71860				phosphatidylethanolamine O-40:0 zwitterion		788.1724	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	PE(O-40:0)	C45H90NO7P	PE O-40:0	phosphatidylethanolamine(O-40:0)		chebi:68488		formula	C45H90NO7P
chebi:115633				1-(3-hydroxy-2,4,4-trimethyl-1-oxido-5-thiophen-2-yl-2-imidazol-1-iumyl)ethanone		CC(=O)C1(N(C(C(=[N+]1[O-])C2=CC=CS2)(C)C)O)C	268.334	C12H16N2O3S	InChI=1S/C12H16N2O3S/c1-8(15)12(4)13(16)10(9-6-5-7-18-9)11(2,3)14(12)17/h5-7,17H,1-4H3	CSXZOGWWQNYZQR-UHFFFAOYSA-N				lincs	LSM-27090;	;formula	C12H16N2O3S
chebi:100607				(2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile		MYJKJHLNWUIKMG-PCCBWWKXSA-N	359.422	InChI=1S/C22H21N3O2/c23-13-19-21(17-10-8-16(9-11-17)15-5-1-2-6-15)20(14-26)25(19)22(27)18-7-3-4-12-24-18/h3-5,7-12,19-21,26H,1-2,6,14H2/t19-,20-,21+/m0/s1	C22H21N3O2	C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)C4=CC=CC=N4)CO				lincs	LSM-11981;	;formula	C22H21N3O2
chebi:94531				N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]-2-propenamide		C15H14N2O4S	NCNRHFGMJRPRSK-UHFFFAOYSA-N	InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)	C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C=CC(=O)NO	318.349				lincs	LSM-5351;	;formula	C15H14N2O4S
chebi:4325		chebi:226356		dapsone		DADPS	p,p-sulphonylbisbenzamine	p-aminophenyl sulfone	p,p'-diaminodiphenyl sulfone	4-aminophenyl sulfone	Diaphenylsulfone	bis(4-aminophenyl)sulfone	p,p-sulphonylbisbenzenamine	4,4'-sulfonyldianiline	Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1	248.30100	4,4'-diaminodiphenyl sulfone	4,4'-Sulfonylbisbenzenamine	dapsone	Bis(p-aminophenyl) sulfone	dapsona	MQJKPEGWNLWLTK-UHFFFAOYSA-N	InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2	dapsonum	DIAPHENYLSULFONE	1,1'-sulfonylbis(4-aminobenzene)	DAPSONE	4-(4-amino-benzenesulfonyl)-phenylamine	DDS	4,4'-dapsone	C12H12N2O2S	4-(4-aminophenylsulfonyl)aniline	4,4'-sulfonylbisaniline	Dapsone	4-(4-aminophenylsulfonyl)benzenamine				wikipedia	Dapsone;	;cas	80-08-0;	;lincs	LSM-5714;	;kegg	D00592	C07666;	;hmdb	HMDB14395;	;formula	248.30100	C12H12N2O2S;	;patent	FR829926;	;beilstein	788055;	;drugbank	DB00250;	;pmid	24512442	24232126	18035772;	;reaxys	788055
chebi:74598				Ins-1-P-Cer D(1-)		O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C(O)[*]	inositol-P-ceramide D(1-)	IPC-D(1-)	C12H21NO13PR2		chebi:64916		formula	C12H21NO13PR2
chebi:124509				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		C31H43N3O5	537.691	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO	InChI=1S/C31H43N3O5/c1-21-17-34(22(2)20-35)31(37)27-16-25(32-30(36)24-8-6-5-7-9-24)12-15-28(27)39-29(21)19-33(3)18-23-10-13-26(38-4)14-11-23/h10-16,21-22,24,29,35H,5-9,17-20H2,1-4H3,(H,32,36)/t21-,22+,29-/m1/s1	QQQKJHRAECATSB-UETOGOEVSA-N				lincs	LSM-35951;	;formula	C31H43N3O5
chebi:59061				N(2)-(2,4-dichlorophenyl)-N-(7-\{[(2,4-dichlorophenyl)amino]sulfonyl\}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide		585.28600	InChI=1S/C24H17Cl4N3O4S/c25-14-3-7-20(18(27)9-14)29-12-23(32)30-22-6-2-13-1-5-16(11-17(13)24(22)33)36(34,35)31-21-8-4-15(26)10-19(21)28/h1-11,22,29,31H,12H2,(H,30,32)	N(2)-(2,4-dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide	C24H17Cl4N3O4S	Clc1ccc(NCC(=O)NC2C=Cc3ccc(cc3C2=O)S(=O)(=O)Nc2ccc(Cl)cc2Cl)c(Cl)c1	VHWBWHBJEXGPNM-UHFFFAOYSA-N	analogue 4		chebi:35358	chebi:25479	chebi:23697		beilstein	9821381;	;pmid	15456243;	;formula	C24H17Cl4N3O4S
chebi:81756				Benfuresate		CCS(=O)(=O)Oc1ccc2OCC(C)(C)c2c1	C12H16O4S	QGQSRQPXXMTJCM-UHFFFAOYSA-N	InChI=1S/C12H16O4S/c1-4-17(13,14)16-9-5-6-11-10(7-9)12(2,3)8-15-11/h5-7H,4,8H2,1-3H3	256.31800				cas	68505-69-1;	;kegg	C18452;	;formula	C12H16O4S
chebi:84723				1-arachidonoyl-sn-glycero-3-phospho-L-serine(1-)		C26H43NO9P	(2S,8R,15Z,18Z,21Z,24Z)-2-azaniumyl-8-hydroxy-5-oxido-5,11-dioxo-4,6,10-trioxa-5lambda()-phosphatriaconta-15,18,21,24-tetraen-1-oate	1-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho-L-serine(1-)	InChI=1S/C26H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)34-20-23(28)21-35-37(32,33)36-22-24(27)26(30)31/h6-7,9-10,12-13,15-16,23-24,28H,2-5,8,11,14,17-22,27H2,1H3,(H,30,31)(H,32,33)/p-1/b7-6-,10-9-,13-12-,16-15-/t23-,24+/m1/s1	XHWSRRGLFMDBOB-RRJHOXOUSA-M	1-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho-L-serine(1-)	544.59520	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O		chebi:64379		pmid	23297193;	;formula	C26H43NO9P
chebi:93931				2-[(8-methyl-2-oxo-4-phenyl-1-benzopyran-7-yl)oxy]acetic acid		C18H14O5	WBGUFVKWKXBGGO-UHFFFAOYSA-N	CC1=C(C=CC2=C1OC(=O)C=C2C3=CC=CC=C3)OCC(=O)O	InChI=1S/C18H14O5/c1-11-15(22-10-16(19)20)8-7-13-14(9-17(21)23-18(11)13)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,20)	310.301				lincs	LSM-4510;	;formula	C18H14O5
chebi:65153				beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp6S		C18H32O21S2	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[3-O-sulfo-beta-D-galactopyranosyl-(1->4)]-6-O-sulfo-D-glucopyranose	RKSCWZFOEKDRNN-JXWZIGTMSA-N	(3S)Gal1-4(Fucalpha1-3)(6S)Glc	alpha-L-fucopyranosyl-(1->3)-[3-O-sulfo-beta-D-galactopyranosyl-(1->4)]-6-O-sulfo-D-glucopyranose	beta-D-Gal3S-(1->4)-[alpha-L-Fuc-(1->3)]-D-Glc6S	(3S)Galb1-4(Fuca1-3)(6S)Glc	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-fucosyl-(1->3)-[3-O-sulfo-beta-D-galactosyl-(1->4)]-6-O-sulfo-D-glucose	[3OSO3]Galbeta1-4(Fucalpha1-3)(6OSO3)Glc	InChI=1S/C18H32O21S2/c1-4-7(20)9(22)10(23)17(34-4)38-15-11(24)16(26)35-6(3-33-40(27,28)29)13(15)37-18-12(25)14(39-41(30,31)32)8(21)5(2-19)36-18/h4-26H,2-3H2,1H3,(H,27,28,29)(H,30,31,32)/t4-,5+,6+,7+,8-,9+,10-,11+,12+,13+,14-,15+,16?,17-,18-/m0/s1	648.56400		chebi:37909		pmid	19443021	25568069;	;formula	C18H32O21S2
chebi:108219				3-(3,5-dimethyl-1-pyrazolyl)-6-[4-(4-fluorophenyl)-1-piperazinyl]-1,2,4,5-tetrazine		C17H19FN8	354.385	InChI=1S/C17H19FN8/c1-12-11-13(2)26(23-12)17-21-19-16(20-22-17)25-9-7-24(8-10-25)15-5-3-14(18)4-6-15/h3-6,11H,7-10H2,1-2H3	CC1=CC(=NN1C2=NN=C(N=N2)N3CCN(CC3)C4=CC=C(C=C4)F)C	ZLGIVSGBGDQGOY-UHFFFAOYSA-N				lincs	LSM-19596;	;formula	C17H19FN8
chebi:96773				3-(1,3-benzodioxol-5-yl)-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C24H34N6O6	DEGZSTUNWMGQCY-HYFFOGBASA-N	502.564	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)N=N2)[C@@H](C)CO	InChI=1S/C24H34N6O6/c1-16-10-30(17(2)13-31)23(32)5-4-8-29-11-19(26-27-29)14-34-22(16)12-28(3)24(33)25-18-6-7-20-21(9-18)36-15-35-20/h6-7,9,11,16-17,22,31H,4-5,8,10,12-15H2,1-3H3,(H,25,33)/t16-,17+,22-/m1/s1		chebi:24995		lincs	LSM-8152;	;formula	C24H34N6O6
chebi:4453				desogestrel		310.47300	17alpha-ethynyl-11-methylidene-18a-homo-estr-4-en-17beta-ol	InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1	[H][C@]12CCCC=C1CC[C@@]1([H])[C@]3([H])CC[C@@](O)(C#C)[C@@]3(CC)CC(=C)[C@]21[H]	desogestrel	C22H30O	RPLCPCMSCLEKRS-BPIQYHPVSA-N	desogestrelum	Cerazette	13-Ethyl-11-methylene-18,19-dinor-17alpha-pregn-4-en-20-yn-17-ol		chebi:73477		wikipedia	Desogestrel;	;beilstein	5094648;	;kegg	D02367	C07629;	;formula	C22H30O;	;patent	US3927046	DE2361120;	;cas	54024-22-5;	;drugbank	DB00304;	;lipid_maps_instance	LMST02030104
chebi:92668				4-[[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-1-oxobutyl]amino]benzoic acid		PITVDYLNTHZLRC-UHFFFAOYSA-N	454.565	C23H22N2O4S2	CCC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCCC(=O)NC3=CC=C(C=C3)C(=O)O	InChI=1S/C23H22N2O4S2/c1-2-15-5-7-16(8-6-15)14-19-21(27)25(23(30)31-19)13-3-4-20(26)24-18-11-9-17(10-12-18)22(28)29/h5-12,14H,2-4,13H2,1H3,(H,24,26)(H,28,29)		chebi:48470		lincs	LSM-2836;	;formula	C23H22N2O4S2
chebi:31291				bismuth subcarbonate		O=[Bi]OC(=O)O[Bi]=O	InChI=1S/CH2O3.2Bi.2O/c2-1(3)4;;;;/h(H2,2,3,4);;;;/q;2*+1;;/p-2	bismuth subcarbonate	509.96846	dibismuth carbonate dioxide	2,4-dioxa-1,5-dibismapentane-1,3,5-trione	MGLUJXPJRXTKJM-UHFFFAOYSA-L	CBi2O5	1,3,5-trioxo-2,4-dioxa-1,5-dibismapentane				cas	5892-10-4;	;kegg	D01757;	;gmelin	1473121;	;formula	CBi2O5
chebi:65926				fukanefuromarin F		VQRPFWMTIIMDKU-PCHPTOQVSA-N	InChI=1S/C25H28O5/c1-15(11-19-12-16(2)14-28-19)7-6-10-25(4)17(3)29-23-20-9-8-18(27-5)13-21(20)30-24(26)22(23)25/h7-9,12-14,17H,6,10-11H2,1-5H3/b15-7+/t17-,25+/m1/s1	2,3-dihydro-7-methoxy-2R*,3R*-dimethyl-3-[4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl]-furo[3,2-c]coumarin	COc1ccc2c3O[C@H](C)[C@](C)(CC\\C=C(/C)Cc4cc(C)co4)c3c(=O)oc2c1	(2R*,3R*)-7-methoxy-2,3-dimethyl-3-[(3E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-en-1-yl]-2,3-dihydro-4H-furo[3,2-c]chromen-4-one	C25H28O5	408.48680		chebi:35618		pmid	15467238;	;formula	C25H28O5;	;reaxys	9971429
chebi:67885				rel-(2R/S,4S,5S)-4-ethyl-5-methyl-2-(2-methylpropyl)-1,3-dioxolane		C10H20O2	InChI=1S/C10H20O2/c1-5-9-8(4)11-10(12-9)6-7(2)3/h7-10H,5-6H2,1-4H3/t8-,9-,10?/m0/s1	WVTKMYYAEYEMBL-XMCUXHSSSA-N	CC[C@@H]1OC(CC(C)C)O[C@H]1C	172.26460				pmid	21486009;	;formula	C10H20O2
chebi:70195				(7R)-7-hydroxylariciresinol		376.40040	MWQRAOGWLXTMIC-WZBLMQSHSA-N	C20H24O7	InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)22)19(24)14-10-27-20(13(14)9-21)12-4-6-16(23)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14-,19-,20+/m0/s1	4-{(R)-hydroxy[(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)tetrahydrofuran-3-yl]methyl}-2-methoxyphenol	COc1cc(ccc1O)[C@H](O)[C@H]1CO[C@@H]([C@H]1CO)c1ccc(O)c(OC)c1		chebi:25235		reaxys	8514929;	;formula	C20H24O7;	;pmid	21138310
chebi:34477		chebi:63819		6beta-hydroxytestosterone		6beta,17beta-Dihydroxyandrost-4-en-3-one	6beta-Hydroxytestosterone	XSEGWEUVSZRCBC-ZVBLRVHNSA-N	6beta,17beta-dihydroxyandrost-4-en-3-one	C19H28O3	[H][C@@]12C[C@@H](O)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]	6beta,17beta-dihydroxy-4-androsten-3-one	4-androsten-6beta,17beta-diol-3-one	304.42380	InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1	(6beta,17beta)-6,17-dihydroxyandrost-4-en-3-one		chebi:47788		kegg	C14497;	;hmdb	HMDB06259;	;formula	C19H28O3;	;lipid_maps_instance	LMST02020054;	;cas	62-99-7;	;reaxys	2625776;	;pmid	15203039	22822673	10574192
chebi:86765				lignin cw compound-2075		C33H34O12	InChI=1S/C33H34O12/c1-20(34)42-25-14-11-23(12-15-25)13-16-31(37)41-19-30(45-27-10-8-7-9-26(27)38-4)32(43-21(2)35)24-17-28(39-5)33(44-22(3)36)29(18-24)40-6/h7-18,30,32H,19H2,1-6H3/b16-13+/t30-,32-/m1/s1	FMHISWQEKPRXJA-OLIAYLOWSA-N	CC(=O)OC1=CC=C(C=C1)/C=C/C(=O)OC[C@H]([C@@H](C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC	622.205026528				formula	C33H34O12
chebi:100272				(2R,3R,3aS,9bS)-1-acetyl-N-[3-(dimethylamino)propyl]-7-(3-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C25H31FN4O4/c1-15(32)30-22-19(20(14-31)23(30)24(33)27-10-5-11-28(2)3)13-29-21(22)9-8-18(25(29)34)16-6-4-7-17(26)12-16/h4,6-9,12,19-20,22-23,31H,5,10-11,13-14H2,1-3H3,(H,27,33)/t19-,20-,22+,23-/m1/s1	C25H31FN4O4	CC(=O)N1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC(=CC=C4)F)[C@H]([C@@H]1C(=O)NCCCN(C)C)CO	470.537	KVNOQKWAHHZEJM-YXPKMTABSA-N				lincs	LSM-11647;	;formula	C25H31FN4O4
chebi:114111				N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		InChI=1S/C29H34N4O5/c1-19-16-33(20(2)18-34)29(36)25-13-23(22-7-9-24(37-4)10-8-22)15-31-28(25)38-26(19)17-32(3)27(35)12-21-6-5-11-30-14-21/h5-11,13-15,19-20,26,34H,12,16-18H2,1-4H3/t19-,20+,26+/m0/s1	518.605	YLZPYRGVLPKCNQ-OUDXUNEISA-N	C29H34N4O5	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@H](C)CO				lincs	LSM-25543;	;formula	C29H34N4O5
chebi:81057				Karounidiol		InChI=1S/C30H48O2/c1-25(2)22-9-8-21-20(28(22,5)12-11-24(25)32)10-13-30(7)23-18-26(3,19-31)14-15-27(23,4)16-17-29(21,30)6/h8,10,22-24,31-32H,9,11-19H2,1-7H3/t22-,23+,24+,26+,27+,28+,29+,30-/m0/s1	UIXJVDGAGQPTFR-ZSBHZPGCSA-N	C30H48O2	C[C@@]1(CO)CC[C@]2(C)CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)C4=CC[C@@]3(C)[C@@H]2C1	440.70090				cas	118117-31-0;	;kegg	C17394;	;formula	C30H48O2
chebi:118776				1-(4-chlorophenyl)-3-[2-[(2R,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]urea		SOXWEHYVEMBZTM-YZGWKJHDSA-N	InChI=1S/C21H25ClFN3O5S/c22-14-1-5-16(6-2-14)25-21(28)24-12-11-17-7-10-19(20(13-27)31-17)26-32(29,30)18-8-3-15(23)4-9-18/h1-6,8-9,17,19-20,26-27H,7,10-13H2,(H2,24,25,28)/t17-,19+,20-/m1/s1	C1C[C@@H]([C@H](O[C@H]1CCNC(=O)NC2=CC=C(C=C2)Cl)CO)NS(=O)(=O)C3=CC=C(C=C3)F	485.959	C21H25ClFN3O5S				lincs	LSM-30225;	;formula	C21H25ClFN3O5S
chebi:106454				2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		LHCHELWHGOXDMN-CLCXKQKWSA-N	C21H33N3O5	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C21H33N3O5/c1-14-10-23(3)15(2)12-29-18-9-16(22-20(25)13-27-5)7-8-17(18)21(26)24(4)11-19(14)28-6/h7-9,14-15,19H,10-13H2,1-6H3,(H,22,25)/t14-,15-,19+/m1/s1	407.505		chebi:24995		lincs	LSM-17813;	;formula	C21H33N3O5
chebi:85775				phosphatidylcholine (P-37:4)		780.108842	C45H82NO7P	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC=C[*])OC([*])=O		chebi:17810		formula	C45H82NO7P
chebi:130261				(6R,7R,8R)-4-(2-cyclopropyl-1-oxoethyl)-7-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		KVYFFHXHDYUNDP-JCYRPKCISA-N	C1CC1CC(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F	C26H25FN2O3	InChI=1S/C26H25FN2O3/c27-21-3-1-2-18(12-21)5-4-17-8-10-20(11-9-17)26-22-14-28(24(31)13-19-6-7-19)15-25(32)29(22)23(26)16-30/h1-3,8-12,19,22-23,26,30H,6-7,13-16H2/t22-,23-,26+/m0/s1	432.488				lincs	LSM-41810;	;formula	C26H25FN2O3
chebi:72053				phosphatidylserine 32:3(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	728.9130	PS(32:3)	PS 32:3	phosphatidylserine(32:3)	C38H67NO10P		chebi:57262		formula	C38H67NO10P
chebi:74528				Leu-D-Leu		LCPYQJIKPJDLLB-VHSXEESVSA-N	CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(O)=O	L-Leu-D-Leu	InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t9-,10+/m0/s1	C12H24N2O3	Ll	leucyl-D-leucine	244.33060	L-leucyl-D-leucine		chebi:46761		formula	C12H24N2O3
chebi:30454				telluride(.1-)		tellanidyl	Te	[Te-]	Te(.-)	127.60000	InChI=1S/Te/q-1	telluride(.1-)	KPAKJCZNXLKDNP-UHFFFAOYSA-N				formula	Te
chebi:77325				diisopropyl methylphosphonate		180.18180	Diisopropyl methanephosphonate	C7H17O3P	InChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3	WOAFDHWYKSOANX-UHFFFAOYSA-N	DIMP	CC(C)OP(C)(=O)OC(C)C	Bis(1-methylethyl) methylphosphonate	Methylphosphonic acid bis(1-methylethyl)ester	diisopropyl methylphosphonate				wikipedia	Diisopropyl_methylphosphonate;	;cas	1445-75-6;	;pmid	7944557	8005374	7188866	11815800	7305451	12759102	1507268	1489525	24093669;	;formula	C7H17O3P;	;reaxys	1761635
chebi:97506				LSM-8885		InChI=1S/C28H36N4O4/c1-30-25-22(23(19-33)26(30)27(34)29-12-5-13-31-14-16-36-17-15-31)18-32-24(25)11-10-21(28(32)35)9-8-20-6-3-2-4-7-20/h2-4,6-11,22-23,25-26,33H,5,12-19H2,1H3,(H,29,34)/t22-,23-,25+,26-/m1/s1	LTCABXOBQOXXRS-VHCQPULKSA-N	C28H36N4O4	492.611	CN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C=CC4=CC=CC=C4)[C@H]([C@@H]1C(=O)NCCCN5CCOCC5)CO		chebi:22475		lincs	LSM-8885;	;formula	C28H36N4O4
chebi:8527				Protein 5-hydroxylysine		C7H13N3O3R2	Protein 5-hydroxylysine	187.197	NC[C@H](O)CC[C@H](NC([*])=O)C(=O)N[*]				kegg	C03429;	;formula	C7H13N3O3R2
chebi:112901				5-chloro-2-methoxy-4-[[3-(4-methoxyphenyl)-1-oxoprop-2-enyl]amino]benzoic acid methyl ester		IBCNBIILVKCJJN-UHFFFAOYSA-N	C19H18ClNO5	COC1=CC=C(C=C1)C=CC(=O)NC2=C(C=C(C(=C2)OC)C(=O)OC)Cl	InChI=1S/C19H18ClNO5/c1-24-13-7-4-12(5-8-13)6-9-18(22)21-16-11-17(25-2)14(10-15(16)20)19(23)26-3/h4-11H,1-3H3,(H,21,22)	375.804		chebi:48470		lincs	LSM-24311;	;formula	C19H18ClNO5
chebi:94742				4-[6-[4-(methoxycarbonylamino)phenyl]-4-(4-morpholinyl)-1-pyrazolo[3,4-d]pyrimidinyl]-1-piperidinecarboxylic acid methyl ester		495.532	IMXHGCRIEAKIBU-UHFFFAOYSA-N	C24H29N7O5	COC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=NN3C4CCN(CC4)C(=O)OC)C(=N2)N5CCOCC5	InChI=1S/C24H29N7O5/c1-34-23(32)26-17-5-3-16(4-6-17)20-27-21(29-11-13-36-14-12-29)19-15-25-31(22(19)28-20)18-7-9-30(10-8-18)24(33)35-2/h3-6,15,18H,7-14H2,1-2H3,(H,26,32)		chebi:23003		lincs	LSM-5840;	;formula	C24H29N7O5
chebi:79171				dTDP-beta-L-rhodosamine		dTDP-L-rhodosamine	thymidine 5'-{3-[2,3,6-trideoxy-3-(dimethylamino)-beta-L-lyxo-hexopyranosyl] dihydrogen diphosphate}	InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/t10-,11-,12-,13+,14+,15+,16+/m0/s1	thymidine 5'-(beta-L-3-rhodosaminyl diphosphate)	559.39860	XPIWJCQKSXFPJI-WYVHVMBXSA-N	C18H31N3O13P2	dTDP-2,3,6-trideoxy-3-(dimethylamino)-beta-L-lyxo-hexopyranose	C[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)N(C)C)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O		chebi:78301		kegg	C18643;	;reaxys	11218077;	;formula	C18H31N3O13P2;	;metacyc	CPD-15764
chebi:128276				1-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		C28H38N4O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO	494.627	InChI=1S/C28H38N4O4/c1-19-15-32(20(2)18-33)27(34)14-22-13-24(30-28(35)29-23-7-5-4-6-8-23)11-12-25(22)36-26(19)17-31(3)16-21-9-10-21/h4-8,11-13,19-21,26,33H,9-10,14-18H2,1-3H3,(H2,29,30,35)/t19-,20+,26+/m0/s1	SDJYLABYIVPCPJ-OUDXUNEISA-N				lincs	LSM-39831;	;formula	C28H38N4O4
chebi:72045				phosphatidylserine 30:2(1-)		PS(30:2)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	702.8758	PS 30:2	C36H65NO10P	phosphatidylserine(30:2)		chebi:57262		formula	C36H65NO10P
chebi:62378				beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc		2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	570.54150	InChI=1S/C22H38N2O15/c1-6-13(29)16(32)17(33)22(35-6)39-19-12(24-8(3)28)20(34)36-10(5-26)18(19)38-21-11(23-7(2)27)15(31)14(30)9(4-25)37-21/h6,9-22,25-26,29-34H,4-5H2,1-3H3,(H,23,27)(H,24,28)/t6-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21-,22-/m0/s1	beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	UZZNPRAXUPVEEY-QWXFCHLISA-N	C22H38N2O15				pmid	21237664;	;formula	C22H38N2O15
chebi:84845				1,2-di-[(6Z)-octadecenoyl]-sn-glycero-3-phosphoethanolamine		PE(18:1(6Z)/18:1(6Z))	PFJVXUYPMJAMEJ-MLEXSCAZSA-N	CCCCCCCCCCC\\C=C/CCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCC\\C=C/CCCCCCCCCCC	744.03370	C41H78NO8P	InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23-26,39H,3-22,27-38,42H2,1-2H3,(H,45,46)/b25-23-,26-24-/t39-/m1/s1	(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(6Z)-octadec-6-enoyloxy]propyl (6Z)-octadec-6-enoate	PE(18:1/18:1)		chebi:64674		formula	C41H78NO8P;	;lipid_maps_instance	LMGP02010109
chebi:122754				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		OXTPNGYEOOIGNP-OHUGHZGNSA-N	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=N3)C)OC)C	C27H38N4O4	482.616	InChI=1S/C27H38N4O4/c1-6-9-26(32)29-21-11-12-23-24(14-21)35-18-20(3)31(16-22-10-7-8-13-28-22)15-19(2)25(34-5)17-30(4)27(23)33/h7-8,10-14,19-20,25H,6,9,15-18H2,1-5H3,(H,29,32)/t19-,20+,25-/m1/s1		chebi:24995		lincs	LSM-34197;	;formula	C27H38N4O4
chebi:19603				2-hydroxy-3-methylbenzylidenepyruvic acid		InChI=1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)/b6-5+	2-hydroxy-3-methyl benzalpyruvic acid	DWONKORAGIKGGD-AATRIKPKSA-N	(3E)-4-(2-hydroxy-3-methylphenyl)-2-oxobut-3-enoic acid	206.19470	Cc1cccc(\\C=C\\C(=O)C(O)=O)c1O	C11H10O4		chebi:35910		formula	C11H10O4
chebi:34073				Delta(1)-progesterone		312.44582	[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O	pregna-1,4-diene-3,20-dione	1,2-dehydroprogesterone	1,2-didehydroprogesterone	3,20-dioxo-pregna-1,4-diene	1-Dehydroprogesterone	InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h8,10,12,16-19H,4-7,9,11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1	QIEPWCSVQYUPIY-LEKSSAKUSA-N	delta1-Progesterone	3,20-dioxo-1,4-pregnadiene	C21H28O2	Pregna-1,4-diene-3,20-dione		chebi:77166	chebi:36885		cas	1162-54-5;	;beilstein	1999508;	;kegg	C14677;	;reaxys	1999508;	;formula	C21H28O2
chebi:96631				LSM-8010		CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3CCOCC3)C)[C@@H](C)CO	WESXQGCLCDUYEJ-WWMYMODYSA-N	InChI=1S/C24H35N3O5/c1-5-6-18-11-20-22(25-12-18)32-21(16(2)13-27(24(20)30)17(3)15-28)14-26(4)23(29)19-7-9-31-10-8-19/h5-6,11-12,16-17,19,21,28H,7-10,13-15H2,1-4H3/t16-,17+,21+/m1/s1	C24H35N3O5	445.553		chebi:35618		lincs	LSM-8010;	;formula	C24H35N3O5
chebi:51170				tetrasilsesquioxane cage		LVSSUSBPDDJISF-UHFFFAOYSA-N	[H][Si]12O[Si]3([H])O[Si]([H])(O1)O[Si]([H])(O2)O3	212.37016	H4O6Si4	tricyclo[3.3.1.1(3,7)]tetrasiloxane	InChI=1S/H4O6Si4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H				gmelin	1125577;	;formula	H4O6Si4
chebi:107677				3-ethoxy-N-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide		InChI=1S/C23H19N3O3/c1-2-28-20-13-7-10-17(15-20)21(27)24-19-12-6-11-18(14-19)23-26-25-22(29-23)16-8-4-3-5-9-16/h3-15H,2H2,1H3,(H,24,27)	CCOC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)C3=NN=C(O3)C4=CC=CC=C4	385.416	GMJUPOLZOFIQST-UHFFFAOYSA-N	C23H19N3O3		chebi:22702		lincs	LSM-19056;	;formula	C23H19N3O3
chebi:31246				Azasetron hydrochloride		Azasetron hydrochloride	C17H20ClN3O3.HCl				cas	123040-16-4;	;kegg	D01613;	;formula	C17H20ClN3O3.HCl
chebi:9115				Sergeolide		Sergeolide	C25H28O11	504.484	COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3C[C@H]1[C@H](C)C3=CC(=O)OC3=C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	InChI=1S/C25H28O11/c1-9-11-5-15(27)35-13(11)7-23(3)12(9)6-14-24-8-33-25(22(31)32-4,20(29)16(28)18(23)24)19(24)17(21(30)36-14)34-10(2)26/h5,7,9,12,14,16-20,28-29H,6,8H2,1-4H3/t9-,12+,14-,16-,17-,18-,19-,20+,23+,24-,25+/m1/s1	ZZKFDOQILIXHHH-OKNMSMBGSA-N				cas	82290-17-3;	;kegg	C08782;	;knapsack	C00003730;	;formula	C25H28O11
chebi:101113				2-[(3R,6aS,8R,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide		C25H27Cl2FN2O5	NLZWENHPOORBAO-ROEJJBDBSA-N	525.398	C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl	InChI=1S/C25H27Cl2FN2O5/c26-19-7-5-15(9-20(19)27)11-29-24(32)10-17-6-8-22-23(35-17)14-34-13-16(31)12-30(22)25(33)18-3-1-2-4-21(18)28/h1-5,7,9,16-17,22-23,31H,6,8,10-14H2,(H,29,32)/t16-,17-,22+,23-/m1/s1				lincs	LSM-12482;	;formula	C25H27Cl2FN2O5
chebi:4866				17beta-estradiol 3-sulfate		QZIGLSSUDXBTLJ-ZBRFXRBCSA-N	estradiol-3-sulfate	estradiol 3-sulphate	352.44616	InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17+,18+/m1/s1	Estradiol-17beta 3-sulfate	C18H24O5S	[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS(O)(=O)=O)ccc21	17beta-hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfate		chebi:16158		beilstein	3220773;	;kegg	C08357;	;hmdb	HMDB04448;	;formula	C18H24O5S;	;lipid_maps_instance	LMST05020005;	;cas	481-96-9;	;pmid	21952234	22570439	21273638	22664257;	;reaxys	3220773
chebi:58460				13-(2-methylcrotonoyloxy)lupaninium		(7alpha,9alpha,11beta,13alpha)-2-oxospartein-16-ium-13-yl (2E)-2-methylbut-2-enoate	13-(2-methylcrotonoyloxy)lupanine	UPVPJQNTGLTBPC-SJCLNHAISA-O	InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3/p+1/b13-3+/t14-,15-,16+,17-,18-/m1/s1	[H][C@@]1(CC[NH+]2C[C@H]3C[C@H](CN4C(=O)CCC[C@]34[H])[C@@]2([H])C1)OC(=O)C(\\C)=C\\C	347.47170	13-(2-methylcrotonoyloxy)lupaninium cation	C20H31N2O3				formula	C20H31N2O3
chebi:113579				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C32H44N4O7/c1-22-17-36(23(2)20-37)32(39)16-25-15-26(33-31(38)8-9-35-10-12-40-13-11-35)5-7-27(25)43-30(22)19-34(3)18-24-4-6-28-29(14-24)42-21-41-28/h4-7,14-15,22-23,30,37H,8-13,16-21H2,1-3H3,(H,33,38)/t22-,23+,30+/m1/s1	C32H44N4O7	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	NYPOLWMMHTZHKU-HFZPWKHCSA-N	596.716				lincs	LSM-25011;	;formula	C32H44N4O7
chebi:40414				7-(5-O-phosphono-beta-D-ribofuranosyl)-1,7-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide		[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H])n1c([H])nc2C(=O)N([H])S(=O)(=O)N([H])c12	C9H13N4O10PS	JCAQMQLAHNGVPY-UUOKFMHZSA-N	400.26024	InChI=1S/C9H13N4O10PS/c14-5-3(1-22-24(17,18)19)23-9(6(5)15)13-2-10-4-7(13)11-25(20,21)12-8(4)16/h2-3,5-6,9,11,14-15H,1H2,(H,12,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1	[3,4-DIHYDROXY-5R-(2,2,4-TRIOXO-1,2R,3S,4R-TETRAHYDRO-2L6-IMIDAZO[4,5-C][1,2,6]THIADIAZIN-7-YL)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE	7-(5-O-phosphono-beta-D-ribofuranosyl)-1,7-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide				pdbechem	93A;	;formula	C9H13N4O10PS
chebi:124440				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		UFJFLQUSVAOZJI-DMJMRQRGSA-N	InChI=1S/C35H41N5O5/c1-23-19-40(25(3)22-41)35(43)29-12-9-13-30(36-34(42)31-18-24(2)37-39(31)5)33(29)45-32(23)21-38(4)20-26-14-16-28(17-15-26)44-27-10-7-6-8-11-27/h6-18,23,25,32,41H,19-22H2,1-5H3,(H,36,42)/t23-,25+,32-/m1/s1	C35H41N5O5	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	611.732		chebi:35618		lincs	LSM-35882;	;formula	C35H41N5O5
chebi:51509				(R)-benzoin		C14H12O2	(2R)-2-hydroxy-1,2-diphenylethanone	O[C@@H](C(=O)c1ccccc1)c1ccccc1	ISAOCJYIOMOJEB-CYBMUJFWSA-N	InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H/t13-/m1/s1	212.24388	(R)-benzoin	(R)-(-)-benzoin		chebi:17682		beilstein	3200191;	;formula	C14H12O2
chebi:52590				dihydro-N-retinylidene-N-retinylphosphatidylethanolamine		C47H64NO8PR2	A2PE-H2	dihydro-phosphatidylpyridinium bisretinoid	801.98670	CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C1C=C(C=CN1CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C		chebi:36314		formula	C47H64NO8PR2
chebi:104027				1-(tert-butylamino)-3-(2-tert-butylphenoxy)-2-propanol		UHWJPVZFBUZSSG-UHFFFAOYSA-N	C17H29NO2	InChI=1S/C17H29NO2/c1-16(2,3)14-9-7-8-10-15(14)20-12-13(19)11-18-17(4,5)6/h7-10,13,18-19H,11-12H2,1-6H3	279.418	CC(C)(C)C1=CC=CC=C1OCC(CNC(C)(C)C)O				lincs	LSM-15385;	;formula	C17H29NO2
chebi:70054				Landomycin Q		694.72160	[H][C@]1(C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1ccc(O)c2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1CC[C@H](O)[C@H](C)O1	RUJFLJSRGGUINW-AMZPDSDKSA-N	InChI=1S/C37H42O13/c1-15-11-19-5-6-20-31(30(19)23(40)12-15)36(44)32-22(39)7-9-25(33(32)35(20)43)48-28-13-24(41)37(18(4)47-28)50-29-14-26(34(42)17(3)46-29)49-27-10-8-21(38)16(2)45-27/h5-7,9,11-12,16-18,21,24,26-29,34,37-42H,8,10,13-14H2,1-4H3/t16-,17+,18+,21-,24+,26+,27-,28-,29-,34+,37+/m0/s1	C37H42O13	1,11-Dihydroxy-3-methyl-7,12-dioxo-7,12-dihydro-8-tetraphenyl 2,6-dideoxy-4-O-{2,6-dideoxy-3-O-[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-beta-D-arabino-hexopyranosyl}-beta-D-arabino-hexopyranoside				pmid	21188999;	;formula	C37H42O13
chebi:113460				1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C23H34N6O4/c1-17-13-28(18(2)15-30)22(31)10-7-11-29-20(12-24-26-29)16-33-21(17)14-27(3)23(32)25-19-8-5-4-6-9-19/h4-6,8-9,12,17-18,21,30H,7,10-11,13-16H2,1-3H3,(H,25,32)/t17-,18+,21+/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@H](C)CO	WDZBAJDPNLQQNP-WAOWUJCRSA-N	C23H34N6O4	458.555		chebi:24995		lincs	LSM-24867;	;formula	C23H34N6O4
chebi:55357				(R)-piperazine-2-carboxylic acid		130.14510	InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m1/s1	(2R)-piperazine-2-carboxylic acid	C5H10N2O2	OC(=O)[C@H]1CNCCN1	JSSXHAMIXJGYCS-SCSAIBSYSA-N		chebi:48683		beilstein	6384611;	;formula	C5H10N2O2
chebi:99161				(4R,7S,8S)-14-[[cyclopropyl(oxo)methyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		CYXOTKWKLUXHGN-GSHUGGBRSA-N	474.594	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	C25H38N4O5	InChI=1S/C25H38N4O5/c1-15(2)26-25(32)29-12-16(3)22(33-6)13-28(5)24(31)20-11-19(27-23(30)18-7-8-18)9-10-21(20)34-14-17(29)4/h9-11,15-18,22H,7-8,12-14H2,1-6H3,(H,26,32)(H,27,30)/t16-,17+,22+/m0/s1		chebi:24995		lincs	LSM-10540;	;formula	C25H38N4O5
chebi:127917				(6S,7S,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-phenyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		VRBTUMPNFWEVOL-OBDYRVMHSA-N	C28H31N3O3	InChI=1S/C28H31N3O3/c32-19-25-27(22-15-13-21(14-16-22)12-11-20-7-3-1-4-8-20)24-17-30(18-26(33)31(24)25)28(34)29-23-9-5-2-6-10-23/h2,5-6,9-10,13-16,20,24-25,27,32H,1,3-4,7-8,17-19H2,(H,29,34)/t24-,25+,27+/m1/s1	C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)NC5=CC=CC=C5	457.565				lincs	LSM-39473;	;formula	C28H31N3O3
chebi:66665				mannioside A		C39H62O13	(3beta,25R)-17-hydroxyspirost-5-en-3-yl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	3beta,17alpha-dihydroxyspirost-5-ene-3-O-alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranoside	InChI=1S/C39H62O13/c1-18-8-13-38(47-17-18)20(3)39(46)27(52-38)15-25-23-7-6-21-14-22(9-11-36(21,4)24(23)10-12-37(25,39)5)49-35-32(45)33(29(42)26(16-40)50-35)51-34-31(44)30(43)28(41)19(2)48-34/h6,18-20,22-35,40-46H,7-17H2,1-5H3/t18-,19+,20-,22+,23-,24+,25+,26-,27+,28+,29-,30-,31-,32-,33+,34+,35-,36+,37+,38-,39-/m1/s1	PESPHCXEIPYBIA-ROYLHSTISA-N	[H][C@@]1(CC[C@@]2(C)C(C1)=CC[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])C[C@]1([H])O[C@]3(CC[C@@H](C)CO3)[C@@H](C)[C@]21O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@]([H])(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O	pennogenin-3-O-alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranoside	738.90180				pmid	18481024;	;formula	C39H62O13;	;reaxys	20696297
chebi:78320				2-hydroxypropanoic acid		CC(O)C(O)=O	90.07790	2-Hydroxypropionic acid	JVTAAEKCZFNVCJ-UHFFFAOYSA-N	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)	Lactic acid	C3H6O3	2-hydroxypropanoic acid	2-Hydroxypropanoic acid		chebi:49302		cas	50-21-5;	;kegg	C01432	D00111;	;formula	C3H6O3
chebi:96033				LSM-7412		565.683	InChI=1S/C30H35N3O6S/c1-21-18-33(22(2)20-34)30(35)27-16-24(11-10-23-8-6-5-7-9-23)17-31-29(27)39-28(21)19-32(3)40(36,37)26-14-12-25(38-4)13-15-26/h5-17,21-22,28,34H,18-20H2,1-4H3/t21-,22+,28+/m0/s1	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)C=CC4=CC=CC=C4)[C@H](C)CO	RWAKEFQIDXFPPV-PFPZSTESSA-N	C30H35N3O6S		chebi:35358		lincs	LSM-7412;	;formula	C30H35N3O6S
chebi:116976				4-amino-N-(4-ethoxyphenyl)benzenesulfonamide		C14H16N2O3S	SBPXTHAKRLEODG-UHFFFAOYSA-N	InChI=1S/C14H16N2O3S/c1-2-19-13-7-5-12(6-8-13)16-20(17,18)14-9-3-11(15)4-10-14/h3-10,16H,2,15H2,1H3	CCOC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N	292.355		chebi:35358		lincs	LSM-28424;	;formula	C14H16N2O3S
chebi:133486				4-methyl-2,2'-bipyridine-4'-carboxylic acid		C12H10N2O2	214.220	2-(4-methylpyridin-2-yl)pyridine-4-carboxylic acid	LEJWPWXRHHUDRH-UHFFFAOYSA-N	InChI=1S/C12H10N2O2/c1-8-2-4-13-10(6-8)11-7-9(12(15)16)3-5-14-11/h2-7H,1H3,(H,15,16)	bpy-COOH	O(C(=O)C1=C(C(=NC(=C1[H])[H])C2=NC(=C(C(=C2[H])C([H])([H])[H])[H])[H])[H])[H]		chebi:33575		cas	103946-54-9;	;pubchem	11127621;	;formula	C12H10N2O2
chebi:83474				flufenacet OXA		CC(C)N(C(=O)C(O)=O)c1ccc(F)cc1	[(4-fluorophenyl)(propan-2-yl)amino](oxo)acetic acid	225.21630	C11H12FNO3	InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)	FFKNXXCOXIZLJD-UHFFFAOYSA-N		chebi:25384		formula	C11H12FNO3
chebi:111603				1-[[(2S,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	UASMVRRVZNRGSL-DRSNIGMVSA-N	InChI=1S/C26H33F3N4O4/c1-16-13-33(17(2)15-34)24(35)20-7-6-8-21(31(3)4)23(20)37-22(16)14-32(5)25(36)30-19-11-9-18(10-12-19)26(27,28)29/h6-12,16-17,22,34H,13-15H2,1-5H3,(H,30,36)/t16-,17-,22-/m1/s1	522.561	C26H33F3N4O4				lincs	LSM-23017;	;formula	C26H33F3N4O4
chebi:25150				prunasin		prunasin	InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9?,10-,11-,12+,13-,14-/m1/s1	ZKSZEJFBGODIJW-MXNNCRBYSA-N	prulaurasin	mandelonitrile beta-D-glucopyranoside	alpha-(beta-D-glucopyranosyloxy)benzeneacetonitrile	D,L-mandelonitrile-beta-D-glucoside	C14H17NO6	mandelonitrile beta-D-glucoside	mandelonitrile glucoside	OC[C@H]1O[C@@H](OC(C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	(beta-D-glucopyranosyloxy)(phenyl)acetonitrile	295.28792		chebi:23436	chebi:18379	chebi:22798		cas	138-53-4;	;beilstein	9142960;	;formula	C14H17NO6
chebi:108787				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		TWHSADQACYCNBZ-IYOUNJFTSA-N	InChI=1S/C21H27N5O4/c1-13-11-26(14(2)12-27)21(29)15-5-4-6-16(19(15)30-18(13)10-22-3)25-20(28)17-9-23-7-8-24-17/h4-9,13-14,18,22,27H,10-12H2,1-3H3,(H,25,28)/t13-,14+,18-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CNC)[C@H](C)CO	C21H27N5O4	413.471		chebi:37622		lincs	LSM-20186;	;formula	C21H27N5O4
chebi:91760				3-[7-(2,4-dimethoxyphenyl)-1,4-thiazepan-5-ylidene]-6-methylpyran-2,4-dione		InChI=1S/C19H21NO5S/c1-11-8-15(21)18(19(22)25-11)14-10-17(26-7-6-20-14)13-5-4-12(23-2)9-16(13)24-3/h4-5,8-9,17,20H,6-7,10H2,1-3H3	FJDFKOSFDPIMBV-UHFFFAOYSA-N	CC1=CC(=O)C(=C2CC(SCCN2)C3=C(C=C(C=C3)OC)OC)C(=O)O1	C19H21NO5S	375.441		chebi:51681		lincs	LSM-1641;	;formula	C19H21NO5S
chebi:117451				N-[(1S,3S,4aR,9aS)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	LBWAYGFZRYCTOK-YCEIVECKSA-N	494.537	C27H30N2O7	InChI=1S/C27H30N2O7/c30-13-24-27-20(19-9-17(4-6-21(19)36-27)29-26(32)8-15-1-2-15)10-18(35-24)11-25(31)28-12-16-3-5-22-23(7-16)34-14-33-22/h3-7,9,15,18,20,24,27,30H,1-2,8,10-14H2,(H,28,31)(H,29,32)/t18-,20+,24-,27-/m0/s1				lincs	LSM-28900;	;formula	C27H30N2O7
chebi:82755				mertansine		CO[C@@H]1\\C=C\\C=C(C)\\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2	ANZJBCHSOXCCRQ-FKUXLPTCSA-N	maytansinoid DM 1	C35H48ClN3O10S	InChI=1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43)/b11-9+,19-10+/t20-,21+,25+,26-,27+,31+,34+,35+/m1/s1	(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1(10,14).0(3,5)]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate	DM1	738.28800	maytansinoid DM1	N2'-deacetyl-N2'-(3-mercapto-1-oxopropyl)-maytansine	DM 1		chebi:23003	chebi:32955	chebi:82760	chebi:46874	chebi:29256		wikipedia	Mertansine;	;kegg	C20259;	;formula	C35H48ClN3O10S;	;cas	139504-50-0;	;pmid	23798344	24389179	24623670	24887180;	;reaxys	10753281
chebi:116533				2-chloro-N-(1-methyl-3-pyrazolyl)acetamide		RCSGAPCWQGHIPV-UHFFFAOYSA-N	173.600	C6H8ClN3O	CN1C=CC(=N1)NC(=O)CCl	InChI=1S/C6H8ClN3O/c1-10-3-2-5(9-10)8-6(11)4-7/h2-3H,4H2,1H3,(H,8,9,11)				lincs	LSM-27987;	;formula	C6H8ClN3O
chebi:45869				estriol 3-O-(beta-D-glucuronide)		464.50550	C24H32O9	Estriol 3-glucuronide	UZKIAJMSMKLBQE-JRSYHJKYSA-N	[H][C@]12CC[C@]3(C)[C@@H](O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21	E13G	16alpha,17beta-estriol 3-(beta-D-glucuronide)	InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1	(16alpha,17beta)-16,17-dihydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid	estra-1,3,5(10)-triene-3,16alpha,17beta-triol 3-D-glucuronide		chebi:26763		beilstein	5664384;	;pdbechem	STG;	;kegg	C11288;	;formula	C24H32O9;	;lipid_maps_instance	LMST05010017;	;cas	2479-91-6;	;pdb	1BFV;	;reaxys	5664384;	;pmid	9261086	15537867
chebi:105879				1-[(4-chloro-3-nitrophenyl)methylideneamino]-3-(4-methylphenyl)thiourea		InChI=1S/C15H13ClN4O2S/c1-10-2-5-12(6-3-10)18-15(23)19-17-9-11-4-7-13(16)14(8-11)20(21)22/h2-9H,1H3,(H2,18,19,23)	C15H13ClN4O2S	UXEHSJUTAGYFIT-UHFFFAOYSA-N	348.809	CC1=CC=C(C=C1)NC(=S)NN=CC2=CC(=C(C=C2)Cl)[N+](=O)[O-]				lincs	LSM-17240;	;formula	C15H13ClN4O2S
chebi:102928				2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[(3-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide		InChI=1S/C28H29N3O5/c1-35-23-9-5-8-22(16-23)30-28(34)31-25-15-14-24(36-26(25)18-32)17-27(33)29-21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-16,24-26,32H,17-18H2,1H3,(H,29,33)(H2,30,31,34)/t24-,25-,26-/m0/s1	C28H29N3O5	COC1=CC=CC(=C1)NC(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	487.548	HIZAXMBYTZOIAT-GSDHBNRESA-N				lincs	LSM-14274;	;formula	C28H29N3O5
chebi:115386				3-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		491.602	InChI=1S/C24H33N3O6S/c1-16-13-25-17(2)15-33-22-11-18(9-10-21(22)24(28)27(3)14-23(16)32-5)26-34(29,30)20-8-6-7-19(12-20)31-4/h6-12,16-17,23,25-26H,13-15H2,1-5H3/t16-,17+,23-/m1/s1	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C	HWGKHULHTVQYGT-SAHWJRBASA-N	C24H33N3O6S		chebi:24995		lincs	LSM-26843;	;formula	C24H33N3O6S
chebi:108998				N-[(5-bromo-2-thiophenyl)methylideneamino]-3-nitrobenzamide		C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NN=CC2=CC=C(S2)Br	C12H8BrN3O3S	NPMWGRLXMPLNMQ-UHFFFAOYSA-N	InChI=1S/C12H8BrN3O3S/c13-11-5-4-10(20-11)7-14-15-12(17)8-2-1-3-9(6-8)16(18)19/h1-7H,(H,15,17)	354.180				lincs	LSM-20396;	;formula	C12H8BrN3O3S
chebi:97372				LSM-8751		593.711	InChI=1S/C32H36FN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(27-14-7-8-15-28(27)35(31)4)26-13-6-5-10-23(26)20-41-29(21)18-34(3)42(39,40)25-12-9-11-24(33)16-25/h5-16,21-22,29,37H,17-20H2,1-4H3/t21-,22-,29-/m1/s1	QBEIQJOXWRLXRW-IEOSBIPESA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)F)C5=CC=CC=C5N2C)[C@H](C)CO	C32H36FN3O5S		chebi:46867		lincs	LSM-8751;	;formula	C32H36FN3O5S
chebi:108342				2-(2,3-dimethylphenoxy)-N-pyridin-4-ylacetamide		InChI=1S/C15H16N2O2/c1-11-4-3-5-14(12(11)2)19-10-15(18)17-13-6-8-16-9-7-13/h3-9H,10H2,1-2H3,(H,16,17,18)	C15H16N2O2	256.300	RLESCOYRLMWUTC-UHFFFAOYSA-N	CC1=C(C(=CC=C1)OCC(=O)NC2=CC=NC=C2)C		chebi:35618		lincs	LSM-19718;	;formula	C15H16N2O2
chebi:96995				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C16H29N5O3	InChI=1S/C16H29N5O3/c1-12-9-20(13(2)10-22)16(23)5-4-6-21-14(7-18-19-21)11-24-15(12)8-17-3/h7,12-13,15,17,22H,4-6,8-11H2,1-3H3/t12-,13+,15+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CNC)[C@@H](C)CO	FOLOUAULJSJVDY-IPYPFGDCSA-N	339.434		chebi:24995		lincs	LSM-8374;	;formula	C16H29N5O3
chebi:29381				metasilicate		catena-poly[dioxidosilicate-mu-oxido(2-)]	metasilicate	-(-SiO3-)-n(2n-)	O10Si3				formula	O10Si3
chebi:71841				phosphatidylethanolamine O-34:2 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	701.9970	phosphatidylethanolamine(O-34:2)	PE(O-34:2)	PE O-34:2	C39H76NO7P		chebi:68488		formula	C39H76NO7P
chebi:99702				LSM-11081		531.644	ONXKQUJAHGZTDG-KERYWQKISA-N	InChI=1S/C31H37N3O5/c1-21-17-34(22(2)19-35)30(36)26-14-8-7-13-25(26)24-12-6-5-11-23(24)20-39-29(21)18-33(3)31(37)32-27-15-9-10-16-28(27)38-4/h5-16,21-22,29,35H,17-20H2,1-4H3,(H,32,37)/t21-,22+,29-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=CC=C4OC)[C@H](C)CO	C31H37N3O5				lincs	LSM-11081;	;formula	C31H37N3O5
chebi:103412				1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		C33H49N5O6	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3	611.773	GBDHSNMZLIRBLK-FJRSXGRASA-N	InChI=1S/C33H49N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,39H,10-12,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24+,25-,30-/m1/s1		chebi:24995		lincs	LSM-14756;	;formula	C33H49N5O6
chebi:19567				2-deoxyecdysone 22-phosphate		C27H45O8P	528.61516	AOKIBCRWTSJHIE-XNSSJAPWSA-N	InChI=1S/C27H45O8P/c1-16(23(35-36(32,33)34)9-10-24(2,3)30)18-8-13-27(31)20-15-22(29)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21,23,28,30-31H,6-14H2,1-5H3,(H2,32,33,34)/t16-,17-,18+,19-,21-,23+,25+,26+,27+/m0/s1	(22R)-3beta,14,25-trihydroxy-6-oxo-5beta-cholest-7-en-22-yl dihydrogen phosphate	2-Deoxyecdysone-22-phosphate	[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](CCC(C)(C)O)OP(O)(O)=O		chebi:23893		cas	82183-63-9;	;formula	C27H45O8P
chebi:67107				dimethylmyleran		JDZNTUQRMDAIRO-UHFFFAOYSA-N	1,4-dimethylbusulfan	1,4-dimethanesulfonoxy-1,4-dimethylbutane	C8H18O6S2	1,4-bis(methylsulfonyloxy)-1,4-dimethylbutane	InChI=1S/C8H18O6S2/c1-7(13-15(3,9)10)5-6-8(2)14-16(4,11)12/h7-8H,5-6H2,1-4H3	1,4-dimethylmyleran	274.35500	CC(CCC(C)OS(C)(=O)=O)OS(C)(=O)=O	2,5-hexanediol dimesylate	2,5-hexanediol dimethylsulfonate	hexane-2,5-diyl dimethanesulfonate	dimethylbusulfan	DMM	2,5-dimethanesulfomyloxyhexane		chebi:25223		cas	55-93-6;	;pmid	3800321;	;formula	C8H18O6S2;	;reaxys	1796040
chebi:641				N-methyl-4-phenylpyridinium		N-Methyl-4-phenylpyridinium ion	C12H12N	N-methyl-4-phenylpyridine	N-Methyl-4-phenylpyridine	Cyperquat	170.23040	1-methyl-4-phenylpyridinium	FMGYKKMPNATWHP-UHFFFAOYSA-N	InChI=1S/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1	1-Methyl-4-phenylpyridinium	MPP+	C[n+]1ccc(cc1)-c1ccccc1				wikipedia	MPP%2B;	;beilstein	1618932;	;kegg	C11310;	;formula	C12H12N;	;gmelin	329608;	;cas	48134-75-4;	;pmid	12535785	17395226	16822645	8923521	17391768	26745278	10969076	14742448	12695348	10388522	18565546	16820197	14511319	12523938	10659990	11489261	15950286	17055540	8962685;	;reaxys	1618932
chebi:57288				acetyl-CoA(4-)		3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)	acetyl-CoA	805.53900	InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/p-4/t13-,16-,17-,18+,22-/m1/s1	ZSLZBFCDCINBPY-ZSJPKINUSA-J	acetyl-CoA tetraanion	CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	AcCoA(4-)	C23H34N7O17P3S	acetyl-coenzyme A(4-)		chebi:58342		beilstein	8468140;	;formula	C23H34N7O17P3S
chebi:553542		chebi:569423		ipratropium chloride		367.91000	(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-(propan-2-yl)-8-azoniabicyclo[3.2.1]octane chloride	MQIPRYDNKGFOGV-VVQPYUEFSA-M	[Cl-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C	InChI=1S/C20H30NO3.ClH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1/t16-,17+,18+,19?,21+;	C20H30ClNO3				formula	C20H30ClNO3
chebi:32198				tetracenomycin B1		1,8,11-trihydroxy-3-methoxy-10-methyltetracene-5,12-dione	C20H14O6	InChI=1S/C20H14O6/c1-8-3-10(21)4-9-5-12-17(19(24)15(8)9)20(25)16-13(18(12)23)6-11(26-2)7-14(16)22/h3-7,21-22,24H,1-2H3	COc1cc(O)c2C(=O)c3c(O)c4c(C)cc(O)cc4cc3C(=O)c2c1	CXOLVKMMHKZPPM-UHFFFAOYSA-N	Tetracenomycin B1	350.32156		chebi:51286		beilstein	5452962;	;kegg	C12377;	;formula	C20H14O6
chebi:28335		chebi:49561	chebi:19900	chebi:1398		3,5-dibromo-L-tyrosine		3,5-dibromotyrosine	C9H9Br2NO3	InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1	COESHZUDRKCEPA-ZETCQYMHSA-N	DiBrY	3,5-Dibromo-L-tyrosine	3,5 DIBROMOTYROSINE	N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(O)=O	338.98100	3,5-dibromo-L-tyrosine	(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid		chebi:22930	chebi:83822		wikipedia	Dibromotyrosine;	;beilstein	2944471;	;pdbechem	DBY;	;kegg	C03224	D08659;	;formula	C9H9Br2NO3;	;gmelin	1128683;	;cas	300-38-9;	;drugbank	DB07637;	;pmid	15589368	19177191;	;reaxys	2944471
chebi:115110				3-chloro-N-[4-[(1-oxo-2-phenylethyl)amino]phenyl]benzamide		InChI=1S/C21H17ClN2O2/c22-17-8-4-7-16(14-17)21(26)24-19-11-9-18(10-12-19)23-20(25)13-15-5-2-1-3-6-15/h1-12,14H,13H2,(H,23,25)(H,24,26)	C21H17ClN2O2	364.826	SFJBKKLZHJKIGK-UHFFFAOYSA-N	C1=CC=C(C=C1)CC(=O)NC2=CC=C(C=C2)NC(=O)C3=CC(=CC=C3)Cl		chebi:22702		lincs	LSM-26571;	;formula	C21H17ClN2O2
chebi:57929				7''-O-phosphohygromycin B(1+)		C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C([NH3+])COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O	7''-O-phosphohygromycin B	7''-O-phosphohygromycin B cation	C20H39N3O16P	DDJWTKQJOKVHBW-NZSRVPFOSA-O	608.50790	InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1	(1S,2S,3R,4S,6R)-6-azaniumyl-2-[6-azaniumyl-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranosyloxy]-3-hydroxy-4-(methylazaniumyl)cyclohexyl phosphate				formula	C20H39N3O16P
chebi:80693				Thyroglobulin L-tyrosine		C10H10N2O3	206.19800	Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1				kegg	C16733;	;formula	C10H10N2O3
chebi:30341				silver monochloride		InChI=1S/Ag.ClH/h;1H/q+1;/p-1	AgCl	silver monochloride	Silver chloride	[Cl-].[Ag+]	HKZLPVFGJNLROG-UHFFFAOYSA-M	silver(I) chloride	143.32090	[AgCl]	silver(1+) chloride				cas	7783-90-6;	;gmelin	122614;	;formula	AgCl;	;molbase	739
chebi:63789				N-(3-oxohexanoyl)-L-homoserine lactone		N-(beta-ketocaproyl)-L-homoserine lactone	C10H15NO4	N-(3-ketocaproyl)-L-homoserine lactone	(S)-3-(3-oxohexanamido)butyrolactone	(S)-3-(3-oxohexanamido)-2-oxotetrahydrofuran	InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/t8-/m0/s1	(S)-3-(3-ketohexanamido)-2-oxotetrahydrofuran	N-(3-ketohexanoyl)-L-homoserine lactone	YRYOXRMDHALAFL-QMMMGPOBSA-N	(S)-3-(3-ketohexanamido)butyrolactone	CCCC(=O)CC(=O)N[C@H]1CCOC1=O	3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide	213.23040		chebi:55474		reaxys	7479823;	;formula	C10H15NO4
chebi:40799				androsta-1,4-diene-3,17-dione		Boldione	284.39270	1-Dehydroandrostenedione	LUJVUUWNAPIQQI-QAGGRKNESA-N	ADT	InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1	C19H24O2	Androstadienedione	1,4-Androstadiene-3,17-dione	[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]	androsta-1,4-diene-3,17-dione	ANDROSTA-1,4-DIENE-3,17-DIONE	ADD		chebi:47788	chebi:19168		cas	897-06-3;	;pdbechem	ANB;	;reaxys	2509631;	;formula	C19H24O2;	;pmid	10843575
chebi:82089				Butacarb		CNC(=O)Oc1cc(cc(c1)C(C)(C)C)C(C)(C)C	C16H25NO2	263.37520	SLZWBCGZQRRUNG-UHFFFAOYSA-N	InChI=1S/C16H25NO2/c1-15(2,3)11-8-12(16(4,5)6)10-13(9-11)19-14(18)17-7/h8-10H,1-7H3,(H,17,18)				cas	2655-19-8;	;kegg	C18949;	;formula	C16H25NO2
chebi:133036				yanuthone M		yanuthone-M	C24H36O5	InChI=1S/C24H36O5/c1-16(11-8-13-23(5,6)27)9-7-10-17(2)12-14-24-20(26)15-18(3)21(22(24)29-24)28-19(4)25/h9,12,15,21-22,27H,7-8,10-11,13-14H2,1-6H3/b16-9+,17-12+/t21?,22-,24+/m1/s1	C/C(=C\\CC\\C(\\C)=C\\C[C@]12C(C=C(C([C@H]1O2)OC(C)=O)C)=O)/CCCC(C)(C)O	UDCFQVYVEMPFKM-CTPBMWBYSA-N	(1R,6R)-6-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl acetate	404.541		chebi:47622	chebi:32876	chebi:133075		reaxys	27991881;	;formula	C24H36O5;	;pmid	25293978
chebi:109473				1-[(6-hydroxy-2-methyl-5-thiazolo[3,2-b][1,2,4]triazolyl)-(3,4,5-trimethoxyphenyl)methyl]-4-piperidinecarboxylic acid methyl ester		C22H28N4O6S	UJLJXZUPIYSLTG-UHFFFAOYSA-N	InChI=1S/C22H28N4O6S/c1-12-23-22-26(24-12)20(27)19(33-22)17(25-8-6-13(7-9-25)21(28)32-5)14-10-15(29-2)18(31-4)16(11-14)30-3/h10-11,13,17,27H,6-9H2,1-5H3	CC1=NN2C(=C(SC2=N1)C(C3=CC(=C(C(=C3)OC)OC)OC)N4CCC(CC4)C(=O)OC)O	476.548		chebi:33575		lincs	LSM-20870;	;formula	C22H28N4O6S
chebi:43615				2H-imidazol-4-ylacetic acid		2H-imidazol-4-ylacetic acid	InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2H,1,3H2,(H,8,9)	RMEAVYUMFHJQAD-UHFFFAOYSA-N	126.11330	C5H6N2O2	2-(2H-imidazol-4-yl)ethanoic acid	OC(=O)CC1=NCN=C1		chebi:38307		pdbechem	IZC;	;pmid	22770225;	;formula	C5H6N2O2
chebi:86836				lignin cw compound-3022		COC=1C=C(C=CC1O)C(C(CO)OC=2C=CC(/C=C/C(=O)OC)=CC2OC)OC3=CC=C(C=C3)/C=C/C(=O)OC	WLUVCMPXXWNTOV-BVXMOGEKSA-N	C31H32O10	564.199547224	InChI=1S/C31H32O10/c1-36-26-18-22(10-13-24(26)33)31(40-23-11-5-20(6-12-23)8-15-29(34)38-3)28(19-32)41-25-14-7-21(17-27(25)37-2)9-16-30(35)39-4/h5-18,28,31-33H,19H2,1-4H3/b15-8+,16-9+		chebi:24689		formula	C31H32O10
chebi:44021				(3E)-N-(2,6-diethylphenyl)-3-\{[4-(4-methylpiperazin-1-yl)benzoyl]imino\}pyrrolo[3,4-c]pyrazole-5(3H)-carboxamide		InChI=1S/C28H31N7O2/c1-4-19-7-6-8-20(5-2)25(19)29-28(37)35-17-23-24(18-35)31-32-26(23)30-27(36)21-9-11-22(12-10-21)34-15-13-33(3)14-16-34/h6-12,17-18H,4-5,13-16H2,1-3H3,(H,29,37)/b30-26-	497.59172	(3E)-N-(2,6-diethylphenyl)-3-{[4-(4-methylpiperazin-1-yl)benzoyl]imino}pyrrolo[3,4-c]pyrazole-5(3H)-carboxamide	(3E)-N-(2,6-diethylphenyl)-3-({[4-(4-methylpiperazin-1-yl)phenyl]carbonyl}imino)pyrrolo[3,4-c]pyrazole-5(3H)-carboxamide	[H]N(C(=O)n1c([H])c2N=N/C(=N\\C(=O)c3c([H])c([H])c(c([H])c3[H])N3C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C3([H])[H])c2c1[H])c1c(c([H])c([H])c([H])c1C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H]	C28H31N7O2	WUWKQGPEIAHGLN-BXVZCJGGSA-N		chebi:29347	chebi:22702		pdbechem	MPY;	;formula	C28H31N7O2
chebi:35615				tropane		(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane	1alphaH,5alphaH-tropane	2,3-dihydro-8-methylnortropidine	C8H15N	XLRPYZSEQKXZAA-OCAPTIKFSA-N	InChI=1S/C8H15N/c1-9-7-3-2-4-8(9)6-5-7/h7-8H,2-6H2,1H3/t7-,8+	tropane	N-methyl-8-azabicyclo[3.2.1]octane	CN1[C@H]2CCC[C@@H]1CC2	125.21144				cas	529-17-9;	;beilstein	6379695;	;formula	C8H15N
chebi:37867				aluminium tristearate		Octadecanoic acid, aluminum salt	aluminium trioctadecanoate	InChI=1S/3C18H36O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*2-17H2,1H3,(H,19,20);/q;;;+3/p-3	Aluminum stearate	Aluminum(III) stearate	C54H105AlO6	CEGOLXSVJUTHNZ-UHFFFAOYSA-K	[Al+3].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O	877.38940				cas	637-12-7;	;formula	C54H105AlO6
chebi:118678				N-[(2S,3S,6R)-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-phenylbenzenesulfonamide		DSJATXUDYPTXRQ-PZUNEJSGSA-N	CN(C)CC1=CN(N=N1)CC[C@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4	499.628	InChI=1S/C25H33N5O4S/c1-29(2)16-21-17-30(28-26-21)15-14-22-10-13-24(25(18-31)34-22)27-35(32,33)23-11-8-20(9-12-23)19-6-4-3-5-7-19/h3-9,11-12,17,22,24-25,27,31H,10,13-16,18H2,1-2H3/t22-,24+,25-/m1/s1	C25H33N5O4S				lincs	LSM-30127;	;formula	C25H33N5O4S
chebi:39470				disodium alpha-D,alpha-D-digalacturonate		414.22718	C12H16Na2O13	InChI=1S/C12H18O13.2Na/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21;;/h1-8,11-17,22H,(H,18,19)(H,20,21);;/q;2*+1/p-2/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-;;/m0../s1	NTIXLLFKQPXXAX-QMLOBEDSSA-L	[Na+].[Na+].O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O	disodium (alpha-D-galactopyranosyluronate)-(1->4)-alpha-D-galactopyranuronate				beilstein	39470;	;formula	C12H16Na2O13
chebi:6478				Linifolin A		C17H20O5	DCNRYQODUSSOKC-JKSXDGAISA-N	C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@@H](OC(C)=O)[C@@]2(C)[C@H]1C=CC2=O	InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12+,14-,15-,17+/m1/s1	304.338	Linifolin A		chebi:37667		cas	5988-99-8;	;kegg	C09496;	;knapsack	C00003318;	;formula	C17H20O5
chebi:90687				BIIB021		N1=C(N)N=C2C(=C1Cl)N=CN2CC=3N=CC(C)=C(OC)C3C	BIIB 021	318.762	6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine	QULDDKSCVCJTPV-UHFFFAOYSA-N	BIIB-021	94M	C14H15ClN6O	InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)	CNF2024		chebi:35618		lincs	LSM-5627;	;pdbechem	94M;	;formula	C14H15ClN6O;	;cas	848695-25-0;	;reaxys	11080986;	;pmid	25484226	25914683	24926340	25223594	19671844	23881928	22217465	24241349	22938030	25785725	19372565	19662650	22898035	19676042
chebi:80842				Kobusone		UETZJEZFLKASPR-HEQLZXTPSA-N	InChI=1S/C14H22O2/c1-13(2)8-9-10(13)6-7-14(3)12(16-14)5-4-11(9)15/h9-10,12H,4-8H2,1-3H3/t9-,10+,12-,14+/m0/s1	C14H22O2	222.32330	C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=O)CC[C@@H]1O2		chebi:17087		kegg	C16983;	;formula	C14H22O2
chebi:107225				N-[4-methyl-3-(1-piperidinylsulfonyl)phenyl]-4-oxo-1-benzopyran-2-carboxamide		InChI=1S/C22H22N2O5S/c1-15-9-10-16(13-21(15)30(27,28)24-11-5-2-6-12-24)23-22(26)20-14-18(25)17-7-3-4-8-19(17)29-20/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3,(H,23,26)	426.487	C22H22N2O5S	CC1=C(C=C(C=C1)NC(=O)C2=CC(=O)C3=CC=CC=C3O2)S(=O)(=O)N4CCCCC4	OIMUUHHRZXPRCD-UHFFFAOYSA-N				lincs	LSM-18579;	;formula	C22H22N2O5S
chebi:123479				2-[(2R,5S,6S)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		455.504	C24H29N3O6	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	InChI=1S/C24H29N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-7,10-11,15,18-19,22,28H,8-9,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18-,19+,22-/m1/s1	IDXOYAHYVHCYJQ-HCBXPFHNSA-N				lincs	LSM-34921;	;formula	C24H29N3O6
chebi:16999		chebi:584	chebi:18987	chebi:11223		1-acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine(1+)		CCCCCC[C@H](O)C\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP(O)(=O)OCC[N+](C)(C)C	565.67630	C27H52NO9PR	1-Acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine		chebi:16110		kegg	C04792;	;formula	C27H52NO9PR
chebi:79532				17beta-Hydroxyandrost-4-ene-3,11-dione propionate		InChI=1S/C22H30O4/c1-4-19(25)26-18-8-7-16-15-6-5-13-11-14(23)9-10-21(13,2)20(15)17(24)12-22(16,18)3/h11,15-16,18,20H,4-10,12H2,1-3H3/t15-,16-,18-,20+,21-,22-/m0/s1	HHOPZZNLTLSBAF-LBYDKSIMSA-N	358.47120	CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	C22H30O4				kegg	C15009;	;formula	C22H30O4
chebi:117020				2-(2-chlorophenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide		C19H14ClN5O2	CC1=CC(=CC=C1)N2C3=NC(=NC(=C3NC2=O)C(=O)N)C4=CC=CC=C4Cl	379.800	InChI=1S/C19H14ClN5O2/c1-10-5-4-6-11(9-10)25-18-15(23-19(25)27)14(16(21)26)22-17(24-18)12-7-2-3-8-13(12)20/h2-9H,1H3,(H2,21,26)(H,23,27)	VHMKHPSWWIOTKE-UHFFFAOYSA-N				lincs	LSM-28468;	;formula	C19H14ClN5O2
chebi:84245				2,4-dimethylpentan-3-amine		2,4-dimethylpentan-3-amine	3-amino-2,4-dimethylpentane	FATQVQVMXNESGD-UHFFFAOYSA-N	diisopropylmethylamine	1-isopropyl-2-methylpropylamine	115.21660	InChI=1S/C7H17N/c1-5(2)7(8)6(3)4/h5-7H,8H2,1-4H3	CC(C)C(N)C(C)C	2,4-dimethyl-3-aminopentane	C7H17N		chebi:17062		cas	4083-57-2;	;reaxys	1731599;	;formula	C7H17N;	;pmid	25518943
chebi:98432				LSM-9811		JEKWQBVWBTUQQJ-DQCZWYHMSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO	C29H35N3O3	473.608	InChI=1S/C29H35N3O3/c1-21-16-32(22(2)19-33)29(34)27-13-7-6-12-26(27)25-11-5-4-10-24(25)20-35-28(21)18-31(3)17-23-9-8-14-30-15-23/h4-15,21-22,28,33H,16-20H2,1-3H3/t21-,22-,28-/m1/s1		chebi:18000		lincs	LSM-9811;	;formula	C29H35N3O3
chebi:104519				(4R,7S,8S)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		484.611	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	VUTYSYZKXJFCMD-RZQQEMMASA-N	InChI=1S/C22H36N4O6S/c1-14(2)23-22(28)26-11-15(3)20(31-6)12-25(5)21(27)18-10-17(24-33(7,29)30)8-9-19(18)32-13-16(26)4/h8-10,14-16,20,24H,11-13H2,1-7H3,(H,23,28)/t15-,16+,20+/m0/s1	C22H36N4O6S		chebi:24995		lincs	LSM-15883;	;formula	C22H36N4O6S
chebi:68279				(+)-jasplakinolide W		InChI=1S/C36H43BrN4O7/c1-19-13-20(2)15-22(4)48-32(44)18-28(24-11-12-30(42)31(43)16-24)40-35(46)29(17-26-25-9-7-8-10-27(25)39-33(26)37)41(6)36(47)23(5)38-34(45)21(3)14-19/h7-13,16,18,20-23,29,39,42-43H,14-15,17H2,1-6H3,(H,38,45)(H,40,46)/b19-13+,28-18-/t20-,21-,22-,23-,29+/m0/s1	723.65300	QIXWTNQUYUZIHF-HOYRBNAJSA-N	(3Z,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(3,4-dihydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-3,15-diene-2,6,9,12-tetrone	C36H43BrN4O7	C[C@H]1C[C@@H](C)\\C=C(C)\\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N\\C(=C/C(=O)O1)c1ccc(O)c(O)c1		chebi:35213		reaxys	21404712;	;formula	C36H43BrN4O7;	;pmid	21241058
chebi:97665				(4S,7S,8R)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-14-[(3-fluorophenyl)carbamoylamino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		596.651	InChI=1S/C30H37FN6O6/c1-17-14-37(30(40)34-27-19(3)35-43-20(27)4)18(2)16-42-25-11-10-23(13-24(25)28(38)36(5)15-26(17)41-6)33-29(39)32-22-9-7-8-21(31)12-22/h7-13,17-18,26H,14-16H2,1-6H3,(H,34,40)(H2,32,33,39)/t17-,18-,26-/m0/s1	DJGRJRLVSKCCNZ-XWXLMPLOSA-N	C30H37FN6O6	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C		chebi:24995		lincs	LSM-9044;	;formula	C30H37FN6O6
chebi:98958				N-[(2R,3S,6S)-6-[2-(4-cyclohexyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-methoxybenzenesulfonamide		COC1=CC=CC=C1S(=O)(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCN3C=C(N=N3)C4CCCCC4	478.607	HBWIVVUPODMQBV-IPJJNNNSSA-N	InChI=1S/C23H34N4O5S/c1-31-21-9-5-6-10-23(21)33(29,30)25-19-12-11-18(32-22(19)16-28)13-14-27-15-20(24-26-27)17-7-3-2-4-8-17/h5-6,9-10,15,17-19,22,25,28H,2-4,7-8,11-14,16H2,1H3/t18-,19-,22-/m0/s1	C23H34N4O5S				lincs	LSM-10337;	;formula	C23H34N4O5S
chebi:29089		chebi:18879	chebi:11149		1,2-diacyl-sn-glycerol 3-phosphate		226.07800	1,2-diacyl-sn-glycerol 3-phosphates	OP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O	C5H7O8PR2		chebi:16337		formula	C5H7O8PR2
chebi:128180				N-[[(2R,3R,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylmethanesulfonamide		C18H28N2O4S	XIPGPWYGMVQVNH-LZLYRXPVSA-N	CCC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(C(C)C)S(=O)(=O)C	InChI=1S/C18H28N2O4S/c1-5-17(22)20-15(11-19(13(2)3)25(4,23)24)18(16(20)12-21)14-9-7-6-8-10-14/h6-10,13,15-16,18,21H,5,11-12H2,1-4H3/t15-,16+,18+/m0/s1	368.493				lincs	LSM-39735;	;formula	C18H28N2O4S
chebi:104630				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		SEDRIVHSDUVLLE-RWJVBYDYSA-N	C32H47N5O6	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	InChI=1S/C32H47N5O6/c1-21(2)34-32(41)36(6)19-29-22(3)18-37(23(4)20-38)31(40)27-17-26(35-30(39)25-12-14-33-15-13-25)10-11-28(27)43-24(5)9-7-8-16-42-29/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H,34,41)(H,35,39)/t22-,23-,24-,29-/m1/s1	597.747		chebi:24995		lincs	LSM-15993;	;formula	C32H47N5O6
chebi:105244				N-(1,3-benzodioxol-5-ylmethylideneamino)-2,3-dihydro-1,4-benzodioxin-6-carboxamide		InChI=1S/C17H14N2O5/c20-17(12-2-4-13-16(8-12)22-6-5-21-13)19-18-9-11-1-3-14-15(7-11)24-10-23-14/h1-4,7-9H,5-6,10H2,(H,19,20)	C17H14N2O5	C1COC2=C(O1)C=CC(=C2)C(=O)NN=CC3=CC4=C(C=C3)OCO4	326.304	ITOQTIMWYHMGKJ-UHFFFAOYSA-N				lincs	LSM-16607;	;formula	C17H14N2O5
chebi:114441				1-[(6-methoxy-2-furo[2,3-b]quinolinyl)-oxomethyl]-4-piperidinecarboxylic acid ethyl ester		InChI=1S/C21H22N2O5/c1-3-27-21(25)13-6-8-23(9-7-13)20(24)18-12-15-10-14-11-16(26-2)4-5-17(14)22-19(15)28-18/h4-5,10-13H,3,6-9H2,1-2H3	C21H22N2O5	382.411	KTMOBSCJDWIGPW-UHFFFAOYSA-N	CCOC(=O)C1CCN(CC1)C(=O)C2=CC3=C(O2)N=C4C=CC(=CC4=C3)OC				lincs	LSM-25902;	;formula	C21H22N2O5
chebi:89314				PG(18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	PG(40:9)	Phosphatidylglycerol(18:3n3/22:6n3)	CXLZYQKWZLBZEB-JRJQDFDNSA-N	1-alpha-Linolenoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(18:3w3/22:6w3)	1-a-Linolenoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol	GPG(18:3/22:6)	Phosphatidylglycerol(18:3/22:6)	GPG(40:9)	PG(18:3w3/22:6w3)	PG(18:3n3/22:6n3)	C46H73O10P	PG(18:3/22:6)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid	GPG(18:3w3/22:6w3)	GPG(18:3n3/22:6n3)	Phosphatidylglycerol(40:9)	InChI=1S/C46H73O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26,28,32,34,43-44,47-48H,3-4,9-10,15-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,34-32-/t43-,44+/m0/s1	817.041		chebi:17517		hmdb	HMDB10689;	;pmid	20671299;	;formula	C46H73O10P
chebi:82528				Pyrido[3,4-c]psoralen		C14H7NO3	237.21030	InChI=1S/C14H7NO3/c16-14-11-7-15-3-1-9(11)10-5-8-2-4-17-12(8)6-13(10)18-14/h1-7H	PMLPQOIOSQFFPW-UHFFFAOYSA-N	O=c1oc2cc3occc3cc2c2ccncc12				cas	85878-62-2;	;kegg	C19516;	;formula	C14H7NO3
chebi:100067				N-[(4R,7S,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		QUVWWXZLNVGVGD-WJONJSRFSA-N	502.561	InChI=1S/C25H34N4O7/c1-15-11-29(23(30)14-33-5)16(2)13-35-21-8-7-18(26-24(31)20-9-17(3)36-27-20)10-19(21)25(32)28(4)12-22(15)34-6/h7-10,15-16,22H,11-14H2,1-6H3,(H,26,31)/t15-,16+,22+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	C25H34N4O7		chebi:24995		lincs	LSM-11446;	;formula	C25H34N4O7
chebi:20129				3-methylcytidine		3-methyl-4,N(4)-didehydro-3,4-dihydrocytidine	RDPUKVRQKWBSPK-ZOQUXTDFSA-N	Cn1c(=N)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	257.24332	InChI=1S/C10H15N3O5/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,11,14-16H,4H2,1H3/t5-,7-,8-,9-/m1/s1	C10H15N3O5		chebi:25294		cas	2140-64-9;	;beilstein	620605;	;formula	C10H15N3O5
chebi:33592				tetraborane(10)		B4H10	tetraborane(10)	[H][B]123([H])[H][B]114([H])[H][B]11([H])([H])[H][B]241([H])[H]3	53.32340	arachno-tetraborane(10)	decahydrotetraborane	InChI=1S/B4H10/c5-1-3(5)2(7-3)4(1,3,6-1)8-2/h3-4H,1-2H2	WEYOKDYZYYMRSQ-UHFFFAOYSA-N				cas	18283-93-7;	;gmelin	49820;	;formula	B4H10
chebi:49009				(1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid		C8H10O4	(1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid	InChI=1S/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/t6-,8+/m1/s1	CC1=C[C@@H](O)[C@@](O)(C=C1)C(O)=O	KWQSYZVAOWYCNP-SVRRBLITSA-N	170.16260		chebi:17095		formula	C8H10O4
chebi:91178				N-demethylindolmycin(1+)		(5S)-2-amino-5-[(1R)-1-(1H-indol-3-yl)ethyl]-4-oxo-4,5-dihydro-1,3-oxazol-3-ium	InChI=1S/C13H13N3O2/c1-7(11-12(17)16-13(14)18-11)9-6-15-10-5-3-2-4-8(9)10/h2-7,11,15H,1H3,(H2,14,16,17)/p+1/t7-,11+/m1/s1	JMQXZRUQJGJVSC-HQJQHLMTSA-O	C13H14N3O2	N-demethylindolmycin	244.270	C12=CC=CC=C1C(=CN2)[C@@H](C)[C@]3(C([NH+]=C(O3)N)=O)[H]				metacyc	CPD-18933;	;formula	C13H14N3O2
chebi:61173				alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-alpha-D-Galp		DPMLODWGVOZOMK-WMRPDQJRSA-N	878.82330	Fucalpha1-3GalNAcbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galalpha1	alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactose	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranose	alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranose	InChI=1S/C34H58N2O24/c1-8-17(42)21(46)23(48)33(52-8)58-27-15(35-10(3)40)31(55-13(6-38)19(27)44)57-26-14(7-39)56-32(60-29-20(45)12(5-37)54-30(51)25(29)50)16(36-11(4)41)28(26)59-34-24(49)22(47)18(43)9(2)53-34/h8-9,12-34,37-39,42-51H,5-7H2,1-4H3,(H,35,40)(H,36,41)/t8-,9-,12+,13+,14+,15+,16+,17+,18+,19-,20-,21+,22+,23-,24-,25+,26+,27+,28+,29-,30-,31-,32-,33-,34-/m0/s1	C34H58N2O24	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]4O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-alpha-D-Gal				pmid	14990315;	;formula	C34H58N2O24
chebi:68896				calysolin I		11S-jalapinolic acid 11-O-(2-O-2S,3S-niloyl)-alpha-L-rhamnopyranosyl-(1->2)-[O-(3-O-2S-methylbutyryl)-beta-D-glucopyranosyl-(1->3)]-O-beta-D-glucopyranosyl-(1->2)-beta-D-qinovopyranoside,intramolecular 1,2''''-ester	1055.20400	PEXGEFOIWGLTKE-CEAJFWEWSA-N	CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)[C@@H](C)CC)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@H]3O1)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1OC(=O)[C@@H](C)[C@H](C)O	InChI=1S/C50H86O23/c1-8-10-16-19-29-20-17-14-12-11-13-15-18-21-32(54)68-43-39(69-45(61)24(3)9-2)35(57)30(22-51)66-49(43)71-40-36(58)31(23-52)67-50(72-42-38(60)34(56)27(6)63-47(42)65-29)44(40)73-48-41(37(59)33(55)28(7)64-48)70-46(62)25(4)26(5)53/h24-31,33-44,47-53,55-60H,8-23H2,1-7H3/t24-,25-,26-,27+,28-,29-,30+,31+,33-,34+,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,47-,48-,49-,50-/m0/s1	C50H86O23		chebi:63944		reaxys	22105252;	;formula	C50H86O23;	;pmid	21992192
chebi:95481				N-[[(2R,3S)-8-(3-hydroxyhex-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide		C28H37N3O6S	InChI=1S/C28H37N3O6S/c1-6-7-23(33)11-10-22-14-25-27(29-15-22)37-26(20(3)16-31(28(25)34)21(4)18-32)17-30(5)38(35,36)24-12-8-19(2)9-13-24/h8-9,12-15,20-21,23,26,32-33H,6-7,16-18H2,1-5H3/t20-,21+,23?,26-/m0/s1	CGTVCXLGQUHMAP-GHLWETIGSA-N	543.677	CCCC(C#CC1=CC2=C(N=C1)O[C@H]([C@H](CN(C2=O)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C)O		chebi:35358		lincs	LSM-6860;	;formula	C28H37N3O6S
chebi:43051				4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide		4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide	366.39830	InChI=1S/C17H14N6O2S/c18-26(24,25)13-6-4-12(5-7-13)21-17-19-9-8-14(22-17)15-11-20-16-3-1-2-10-23(15)16/h1-11H,(H2,18,24,25)(H,19,21,22)	[H]N([H])S(=O)(=O)c1c([H])c([H])c(N([H])c2nc([H])c([H])c(n2)-c2c([H])nc3c([H])c([H])c([H])c([H])n23)c([H])c1[H]	C17H14N6O2S	NKORVPQBJCGYEC-UHFFFAOYSA-N	4-[(4-IMIDAZO[1,2-A]PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO]BENZENESULFONAMIDE		chebi:35358		pdbechem	HDT;	;formula	C17H14N6O2S
chebi:72378				phosphatidylserine 48:0(1-)		phosphatidylserine(48:0)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	959.3913	PS(48:0)	C54H105NO10P	PS 48:0		chebi:57262		formula	C54H105NO10P
chebi:130415				4-[4-[(8R,9S,10R)-10-(hydroxymethyl)-6-(3-pyridinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		InChI=1S/C30H36N4O2/c1-32(2)30(36)26-13-9-24(10-14-26)23-7-11-25(12-8-23)29-27-20-33(19-22-6-5-15-31-18-22)16-3-4-17-34(27)28(29)21-35/h5-15,18,27-29,35H,3-4,16-17,19-21H2,1-2H3/t27-,28-,29-/m0/s1	484.634	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)CC5=CN=CC=C5	BRTODLBRZJDUON-AWCRTANDSA-N	C30H36N4O2				lincs	LSM-41964;	;formula	C30H36N4O2
chebi:43943		chebi:44005	chebi:43940	chebi:37652		methyl alpha-D-mannoside		HOVAGTYPODGVJG-VEIUFWFVSA-N	alpha-methyl-D-mannoside	InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1	1-O-Methyl-alpha-D-mannopyranoside	CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	alpha-Methyl mannopyranoside	C7H14O6	194.18246	Methyl-alpha-D-mannoside	methyl alpha-D-mannopyranoside		chebi:27535	chebi:25254		cas	25281-48-5;	;pdbechem	MMA;	;formula	C7H14O6	194.18246;	;metacyc	CPD-3612;	;drugbank	DB01979;	;beilstein	81566;	;reaxys	81566;	;pmid	15953573	8593952	19783018	11991954	2860067	19846069	19856360	20507142	18823619	7068763	18990567	17348680	19277150	20096904
chebi:71227				(+)-epigallocatechin		(2S,3S)-flavan-3,5,7,3',4',5'-hexol	(2S,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol	(2S,3S)-(+)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol	306.26750	InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m0/s1	C15H14O7	XMOCLSLCDHWDHP-WFASDCNBSA-N	O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1	(+)-epi-gallocatechin	(2S,3S)-flavan-3,3',4',5,5',7-hexol	(+)-cis-3,3',4',5,5',7-hexahydroxyflavane	(+)-cis-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol		chebi:71224		formula	C15H14O7
chebi:112689				N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-methyl-1H-pyrazole-3-carboxamide		InChI=1S/C15H14N4O3/c1-10-7-12(18-17-10)15(20)19-16-6-2-3-11-4-5-13-14(8-11)22-9-21-13/h2-8H,9H2,1H3,(H,17,18)(H,19,20)	C15H14N4O3	CC1=CC(=NN1)C(=O)NN=CC=CC2=CC3=C(C=C2)OCO3	NJRPPCUYLXVFAW-UHFFFAOYSA-N	298.297				lincs	LSM-24099;	;formula	C15H14N4O3
chebi:123712				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C36H48N4O5	616.791	NYAGJJIVOVZRJD-CWFKBQJKSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	InChI=1S/C36H48N4O5/c1-26-22-40(27(2)25-41)36(43)32-21-31(38-35(42)20-29-11-6-5-7-12-29)13-14-33(32)45-28(3)10-8-9-19-44-34(26)24-39(4)23-30-15-17-37-18-16-30/h5-7,11-18,21,26-28,34,41H,8-10,19-20,22-25H2,1-4H3,(H,38,42)/t26-,27+,28-,34+/m0/s1		chebi:24995		lincs	LSM-35154;	;formula	C36H48N4O5
chebi:117166				2-cyano-4-(1-methyl-4-pyridinylidene)-2-butenoic acid ethyl ester		C13H14N2O2	InChI=1S/C13H14N2O2/c1-3-17-13(16)12(10-14)5-4-11-6-8-15(2)9-7-11/h4-9H,3H2,1-2H3	CCOC(=O)C(=CC=C1C=CN(C=C1)C)C#N	AXXFEWVWZFNYQV-UHFFFAOYSA-N	230.263		chebi:35748		lincs	LSM-28615;	;formula	C13H14N2O2
chebi:67976				Chikusetsusaponin-IV methyl ester		[H][C@]1(O[C@@H](CO)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]1C(=O)OC	941.10620	WJHDDPVZYYTSCO-ZXTQJPCGSA-N	C48H76O18	1-O-[(3beta)-3-{[4-O-(alpha-L-Arabinofuranosyl)-6-methyl-beta-D-glucopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	InChI=1S/C48H76O18/c1-43(2)15-17-48(42(59)66-40-34(56)31(53)29(51)24(20-49)62-40)18-16-46(6)22(23(48)19-43)9-10-27-45(5)13-12-28(44(3,4)26(45)11-14-47(27,46)7)63-41-35(57)32(54)36(37(65-41)38(58)60-8)64-39-33(55)30(52)25(21-50)61-39/h9,23-37,39-41,49-57H,10-21H2,1-8H3/t23-,24+,25-,26-,27+,28-,29+,30-,31-,32+,33+,34+,35+,36-,37-,39-,40-,41+,45-,46+,47+,48-/m0/s1				pmid	21417387;	;formula	C48H76O18
chebi:107914				2-(pyridin-4-ylmethylamino)benzoic acid		InChI=1S/C13H12N2O2/c16-13(17)11-3-1-2-4-12(11)15-9-10-5-7-14-8-6-10/h1-8,15H,9H2,(H,16,17)	228.247	C1=CC=C(C(=C1)C(=O)O)NCC2=CC=NC=C2	C13H12N2O2	UPPNJZSFIIFBPQ-UHFFFAOYSA-N		chebi:22495		lincs	LSM-19291;	;formula	C13H12N2O2
chebi:116545				6,7-dimethoxy-2-[[2-[4-(4-methoxyphenyl)-1-piperazinyl]-2-oxoethyl]thio]-3-quinolinecarbonitrile		478.565	WOJRATVIFYWXPQ-UHFFFAOYSA-N	COC1=CC=C(C=C1)N2CCN(CC2)C(=O)CSC3=NC4=CC(=C(C=C4C=C3C#N)OC)OC	InChI=1S/C25H26N4O4S/c1-31-20-6-4-19(5-7-20)28-8-10-29(11-9-28)24(30)16-34-25-18(15-26)12-17-13-22(32-2)23(33-3)14-21(17)27-25/h4-7,12-14H,8-11,16H2,1-3H3	C25H26N4O4S				lincs	LSM-28000;	;formula	C25H26N4O4S
chebi:32670				iminodimethanethiol		InChI=1S/C2H7NS2/c4-1-3-2-5/h3-5H,1-2H2	di(thiomethyl)amine	iminodimethanethiol	HS-CH2-NH-CH2-SH	SCNCS	UQYHHBYNPBMDEF-UHFFFAOYSA-N	109.21572	C2H7NS2		chebi:23853		formula	C2H7NS2
chebi:16863		chebi:12232		6-phospho-D-gluconate		275.12724	InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-1/t2-,3-,4+,5-/m1/s1	C6H12O10P	BIRSGZKFKXLSJQ-SQOUGZDYSA-M	6-O-phosphono-D-gluconate	O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O		chebi:63551	chebi:35757		reaxys	4517000;	;formula	C6H12O10P
chebi:83622				fatty acyl-AMP(1-)		fatty acyl-AMP	C11H12N5O8PR	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC([*])=O)[C@@H](O)[C@H]1O	fatty acyl-adenosine-5-monophosphate(1-)	fatty acyl-adenylate(1-)				formula	C11H12N5O8PR
chebi:41971				HEXYL 3-DEOXY-ALPHA-L-RIBO-HEXOPYRANOSIDE		[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]1([H])O[H]	InChI=1S/C12H24O5/c1-2-3-4-5-6-16-12-10(15)7-9(14)11(8-13)17-12/h9-15H,2-8H2,1H3/t9-,10-,11-,12-/m1/s1	TXGXIVBQPNUSRY-DDHJBXDOSA-N	248.31596	HEXYL 3-DEOXY-ALPHA-L-RIBO-HEXOPYRANOSIDE	hexyl 3-deoxy-beta-D-xylo-hexopyranoside	C12H24O5		chebi:25384		pdbechem	DLG;	;formula	C12H24O5
chebi:31276				betamethasone dipropionate		504.58758	Betamethasone 17,21-dipropionate	9-fluoro-11beta-hydroxy-16beta-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl dipropanoate	CIWBQSYVNNPZIQ-XYWKZLDCSA-N	9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione-17,21-dipropionate	[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	C28H37FO7	InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1		chebi:77166	chebi:36885	chebi:36243		wikipedia	Betamethasone_Dipropionate;	;cas	5593-20-4;	;kegg	D01637;	;formula	C28H37FO7;	;beilstein	3638108;	;drugbank	DB00443;	;pmid	25355140	23621170	25556056	24980277	25307472	25279474	25412565	24593129	25607705	25566573	26659941	24684740	26094549	24684739	26444907	24533503	25410121;	;reaxys	3638108
chebi:85086				demethylsqualene		C29H48	396.69142				formula	C29H48
chebi:81739				Daimuron		C17H20N2O	InChI=1S/C17H20N2O/c1-13-9-11-15(12-10-13)18-16(20)19-17(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3,(H2,18,19,20)	268.35350	Cc1ccc(NC(=O)NC(C)(C)c2ccccc2)cc1	NNYRZQHKCHEXSD-UHFFFAOYSA-N				cas	42609-52-9;	;kegg	C18427;	;formula	C17H20N2O
chebi:110587				1-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-cyclohexylurea		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	ZWIPCDYWVZDKTM-YTZAWJCFSA-N	C26H40N4O5	InChI=1S/C26H40N4O5/c1-17-14-30(19(3)31)18(2)16-35-23-12-11-21(28-26(33)27-20-9-7-6-8-10-20)13-22(23)25(32)29(4)15-24(17)34-5/h11-13,17-18,20,24H,6-10,14-16H2,1-5H3,(H2,27,28,33)/t17-,18+,24+/m1/s1	488.621		chebi:24995		lincs	LSM-22032;	;formula	C26H40N4O5
chebi:20470				4-phenanthryl sulfate		[O-]S(=O)(=O)Oc1cccc2ccc3ccccc3c12	NGHHMZVUHHGUQB-UHFFFAOYSA-M	4-phenanthrylsulfate	C14H9O4S	InChI=1S/C14H10O4S/c15-19(16,17)18-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9H,(H,15,16,17)/p-1	4-phenanthryl sulfate	273.28486		chebi:25964		um-bbd_compid	c0539;	;formula	C14H9O4S
chebi:52890				QSY7 succinimidyl ester(1+)		CN(c1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccccc1	C43H39N4O7S	N-(9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-6-[methyl(phenyl)amino]-3H-xanthen-3-ylidene)-N-methylanilinium	WBSDPZPRGGHNEV-UHFFFAOYSA-N	755.85700	InChI=1S/C43H39N4O7S/c1-44(30-11-5-3-6-12-30)32-17-19-34-37(27-32)53-38-28-33(45(2)31-13-7-4-8-14-31)18-20-35(38)42(34)36-15-9-10-16-39(36)55(51,52)46-25-23-29(24-26-46)43(50)54-47-40(48)21-22-41(47)49/h3-20,27-29H,21-26H2,1-2H3/q+1				beilstein	8889942;	;formula	C43H39N4O7S
chebi:127916				1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		C34H36Cl2N4O4	WWIBJYPAJPFNSR-KFCPHXPSSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC(=C(C=C5)Cl)Cl)[C@H](C)CO	InChI=1S/C34H36Cl2N4O4/c1-21-17-40(22(2)20-41)33(42)26-11-7-13-30(38-34(43)37-29-12-6-9-24-8-4-5-10-25(24)29)32(26)44-31(21)19-39(3)18-23-14-15-27(35)28(36)16-23/h4-16,21-22,31,41H,17-20H2,1-3H3,(H2,37,38,43)/t21-,22-,31-/m1/s1	635.581				lincs	LSM-39472;	;formula	C34H36Cl2N4O4
chebi:122871				2-[(1R,3S,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)OC	321.369	InChI=1S/C17H23NO5/c1-18(2)10-4-5-14-12(6-10)13-7-11(8-16(20)21-3)22-15(9-19)17(13)23-14/h4-6,11,13,15,17,19H,7-9H2,1-3H3/t11-,13+,15+,17-/m0/s1	LRUFLDYNMXBWAO-IYDIDCQVSA-N	C17H23NO5				lincs	LSM-34314;	;formula	C17H23NO5
chebi:98603				LSM-9982		InChI=1S/C30H33FN2O4/c1-20-16-33(21(2)18-34)30(36)27-11-7-6-10-26(27)25-9-5-4-8-23(25)19-37-28(20)17-32(3)29(35)22-12-14-24(31)15-13-22/h4-15,20-21,28,34H,16-19H2,1-3H3/t20-,21-,28-/m0/s1	HTGRXZBGTMWDTQ-CZBREUMFSA-N	504.594	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	C30H33FN2O4				lincs	LSM-9982;	;formula	C30H33FN2O4
chebi:99298				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(3-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		UAPJRYKULVRBJS-IQKBUIRBSA-N	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CN=CC=C5	481.542	InChI=1S/C26H31N3O6/c30-15-23-25-21(11-19(34-23)12-24(31)28-14-16-2-1-7-27-13-16)20-10-18(3-4-22(20)35-25)29-26(32)17-5-8-33-9-6-17/h1-4,7,10,13,17,19,21,23,25,30H,5-6,8-9,11-12,14-15H2,(H,28,31)(H,29,32)/t19-,21+,23+,25-/m1/s1	C26H31N3O6				lincs	LSM-10677;	;formula	C26H31N3O6
chebi:562752				2-acetyl-5-methylfuran		1-(5-methyl-2-furyl)ethan-1-one	5-Methyl-2-acetylfuran	KEFJLCGVTHRGAH-UHFFFAOYSA-N	C7H8O2	CC(=O)c1ccc(C)o1	124.13720	2-Methyl-5-acetylfuran	5-Acetyl-2-methylfuran	1-(5-Methyl-2-furyl)ethanone	5-Methyl-2-furylmethylketone	InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3	1-(5-Methyl-2-furanyl)ethanone	1-(5-methyl-2-furyl)ethanone	Methyl 5-methyl-2-furyl ketone		chebi:51867	chebi:76224		cas	1193-79-9;	;beilstein	110853;	;gmelin	720235;	;formula	C7H8O2;	;pmid	2917974
chebi:70889				N-nonadecanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		15-methyl-N-nonadecanoylhexadecasphing-4-enine-1-phosphocholine	SPACWSBCQIDCPA-RIOGFLNXSA-N	InChI=1S/C41H83N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-31-34-41(45)42-39(37-49-50(46,47)48-36-35-43(4,5)6)40(44)33-30-27-24-21-19-20-23-26-29-32-38(2)3/h30,33,38-40,44H,7-29,31-32,34-37H2,1-6H3,(H-,42,45,46,47)/b33-30+/t39-,40+/m0/s1	CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	731.08130	C41H83N2O6P		chebi:70775		formula	C41H83N2O6P
chebi:82597				eprinomectin component B1a		eprinomectin B1a	914.12880	CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](NC(C)=O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C	(4''R)-4''-(acetylamino)-5-O-demethyl-4''-deoxyavermectin A1a	ZKWQQXZUCOBISE-NQMKODOQSA-N	InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52)/b14-13+,28-16+,34-15+/t26-,27-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44-,45+,46-,47+,49+,50+/m0/s1	(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecin-13,2'-pyran]-7-yl 4-O-(4-acetamido-2,4,6-trideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside	C50H75NO14		chebi:82599	chebi:22160		cas	133305-88-1;	;pmid	25106840	19877150	22638921	15725539;	;formula	C50H75NO14;	;reaxys	10325533
chebi:98128				LSM-9507		503.634	InChI=1S/C30H37N3O4/c1-19-15-33(20(2)17-34)30(36)28-27(24-11-7-8-12-25(24)32(28)4)23-10-6-5-9-22(23)18-37-26(19)16-31(3)29(35)21-13-14-21/h5-12,19-21,26,34H,13-18H2,1-4H3/t19-,20+,26-/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4CC4)C5=CC=CC=C5N2C)[C@H](C)CO	C30H37N3O4	YAQCSVWFCUIVLJ-UNVFRBQDSA-N		chebi:46867		lincs	LSM-9507;	;formula	C30H37N3O4
chebi:102108				2-[(2S,4aS,12aR)-8-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C33H40N6O6	616.709	JZQJXXSKGFWMTL-JVGXHWGJSA-N	InChI=1S/C33H40N6O6/c1-20-31(21(2)45-37-20)36-33(42)35-23-9-12-28-26(15-23)32(41)38(3)27-11-10-25(44-29(27)19-43-28)16-30(40)34-24-13-14-39(18-24)17-22-7-5-4-6-8-22/h4-9,12,15,24-25,27,29H,10-11,13-14,16-19H2,1-3H3,(H,34,40)(H2,35,36,42)/t24-,25-,27-,29-/m0/s1	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@H](CC[C@H](O4)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6)N(C3=O)C				lincs	LSM-13468;	;formula	C33H40N6O6
chebi:52638				1-O-hexadecyl-2-O-lauroyl-sn-glycerol		(2S)-1-(hexadecyloxy)-3-hydroxypropan-2-yl dodecanoate	498.82160	WNBCXYSJYXIKQJ-PMERELPUSA-N	InChI=1S/C31H62O4/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-34-29-30(28-32)35-31(33)26-24-22-20-18-12-10-8-6-4-2/h30,32H,3-29H2,1-2H3/t30-/m0/s1	CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCCCCCC	C31H62O4		chebi:87659	chebi:52595		beilstein	1892282;	;formula	C31H62O4
chebi:94266				4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile		JUGQWORCLGOHDP-UHFFFAOYSA-N	C20H12N2O	InChI=1S/C20H12N2O/c21-13-17-8-11-20(12-18(17)14-22)23-19-9-6-16(7-10-19)15-4-2-1-3-5-15/h1-12H	296.323	C1=CC=C(C=C1)C2=CC=C(C=C2)OC3=CC(=C(C=C3)C#N)C#N		chebi:35618		lincs	LSM-4892;	;formula	C20H12N2O
chebi:89108				PC(20:3(5Z,8Z,11Z)/20:0)		Phosphatidylcholine(40:3)	GPCho(20:3/20:0)	GPCho(20:3w9/20:0)	C48H90NO8P	ZZJQEMSWMGGWDG-OCRPJUMPSA-N	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(20:3/20:0)	PC aa C40:3	Phosphatidylcholine(20:3/20:0)	Lecithin	PC(20:3n9/20:0)	GPCho(40:3)	InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,26,28,32,34,46H,6-19,21,23-25,27,29-31,33,35-45H2,1-5H3/b22-20-,28-26-,34-32-/t46-/m1/s1	840.206	(2-{[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-(icosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(20:3w9/20:0)	1-Meadoyl-2-arachidonyl-sn-glycero-3-phosphocholine	GPCho(20:3n9/20:0)	PC(20:3w9/20:0)	Phosphatidylcholine(20:3n9/20:0)	PC(40:3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08373;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C48H90NO8P;	;pmid	24023812
chebi:131267				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		WVGLRASGSLBUCZ-MRJKTFCFSA-N	InChI=1S/C29H39N5O4/c1-22-16-34(23(2)20-35)29(36)10-7-15-33-18-25(30-31-33)21-37-28(22)19-32(3)17-24-11-13-27(14-12-24)38-26-8-5-4-6-9-26/h4-6,8-9,11-14,18,22-23,28,35H,7,10,15-17,19-21H2,1-3H3/t22-,23-,28+/m1/s1	C29H39N5O4	521.652	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)N=N2)[C@H](C)CO		chebi:35618		lincs	LSM-24783;	;formula	C29H39N5O4
chebi:107848				3-methoxy-2-naphthalenecarboxylic acid [2-(4-morpholinyl)-2-oxoethyl] ester		InChI=1S/C18H19NO5/c1-22-16-11-14-5-3-2-4-13(14)10-15(16)18(21)24-12-17(20)19-6-8-23-9-7-19/h2-5,10-11H,6-9,12H2,1H3	VCVIEHAEWKJANZ-UHFFFAOYSA-N	COC1=CC2=CC=CC=C2C=C1C(=O)OCC(=O)N3CCOCC3	329.348	C18H19NO5		chebi:25483		lincs	LSM-19225;	;formula	C18H19NO5
chebi:128197				N-[[(2S,3S,4R)-1-acetyl-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-(dimethylamino)acetamide		399.527	NKQAAYWFAXXNHR-GIWBLDEGSA-N	C23H33N3O3	InChI=1S/C23H33N3O3/c1-16(28)26-20(13-24-22(29)14-25(2)3)23(21(26)15-27)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h7,9-12,20-21,23,27H,4-6,8,13-15H2,1-3H3,(H,24,29)/t20-,21+,23+/m1/s1	CC(=O)N1[C@@H]([C@@H]([C@@H]1CO)C2=CC=C(C=C2)C3=CCCCC3)CNC(=O)CN(C)C		chebi:22475		lincs	LSM-39752;	;formula	C23H33N3O3
chebi:79448				12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione		378.93300	CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@](O)(CCl)[C@]12C	LSUMZADQUYYJTQ-VUIPWDCGSA-N	InChI=1S/C22H31ClO3/c1-13(24)17-6-7-18-16-5-4-14-10-15(25)8-9-20(14,2)19(16)11-22(26,12-23)21(17,18)3/h10,16-19,26H,4-9,11-12H2,1-3H3/t16-,17+,18-,19-,20-,21+,22-/m0/s1	C22H31ClO3				kegg	C14923;	;formula	C22H31ClO3
chebi:8043				Phaseolic acid		296.230	PMKQSEYPLQIEAY-YWNRKNDBSA-N	InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+/t10-/m0/s1	OC(=O)C[C@H](OC(=O)\\C=C\\c1ccc(O)c(O)c1)C(O)=O	Phaseolic acid	C13H12O8		chebi:24689		cas	53755-04-7;	;kegg	C10483;	;knapsack	C00002765;	;formula	C13H12O8
chebi:127392				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	InChI=1S/C32H43N5O5/c1-20(2)33-32(41)36(6)18-29-21(3)16-37(22(4)19-38)31(40)15-23-13-25(11-12-28(23)42-29)34-30(39)14-24-17-35(5)27-10-8-7-9-26(24)27/h7-13,17,20-22,29,38H,14-16,18-19H2,1-6H3,(H,33,41)(H,34,39)/t21-,22+,29+/m0/s1	C32H43N5O5	PXCLLIDWELYOMM-DKGMKSHISA-N	577.716				lincs	LSM-38950;	;formula	C32H43N5O5
chebi:93260				1-[4-[4-(4-methyl-1-piperazinyl)phenyl]-2-thiazolyl]-4-piperidinecarboxamide		UZSQRUFNJFUHKS-UHFFFAOYSA-N	385.528	C20H27N5OS	CN1CCN(CC1)C2=CC=C(C=C2)C3=CSC(=N3)N4CCC(CC4)C(=O)N	InChI=1S/C20H27N5OS/c1-23-10-12-24(13-11-23)17-4-2-15(3-5-17)18-14-27-20(22-18)25-8-6-16(7-9-25)19(21)26/h2-5,14,16H,6-13H2,1H3,(H2,21,26)				lincs	LSM-3605;	;formula	C20H27N5OS
chebi:1547				3-hydroxykynurenine		3-(2-amino-3-hydroxybenzoyl)alanine	InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)	224.21336	3-(3-hydroxyanthraniloyl)alanine	2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid	C10H12N2O4	NC(CC(=O)c1cccc(O)c1N)C(O)=O	3-Hydroxykynurenine	3-Hydroxy-DL-kynurenine	VCKPUUFAIGNJHC-UHFFFAOYSA-N		chebi:86497		kegg	C02794;	;hmdb	HMDB00732;	;formula	C10H12N2O4;	;cas	484-78-6;	;pmid	11477208	15206726;	;reaxys	2697635
chebi:126737				1-[[(3S,9R,10R)-16-(benzenesulfonamido)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C35H45FN4O7S	684.820	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-48(44,45)30-11-6-5-7-12-30)17-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)35(43)37-28-15-13-27(36)14-16-28/h5-7,11-18,20,24-26,33,38,41H,8-10,19,21-23H2,1-4H3,(H,37,43)/t24-,25-,26+,33+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F	NWAOHTRJRZZISF-DWAIMSSFSA-N		chebi:24995		lincs	LSM-38300;	;formula	C35H45FN4O7S
chebi:81636				Benzo[a]pyrene-trans-11,12-dihydrodiol		286.32400	O[C@H]1[C@H](O)c2c3ccccc3cc3ccc4cccc1c4c23	C20H14O2	SGHZUKBSLLOHPU-WOJBJXKFSA-N	InChI=1S/C20H14O2/c21-19-15-7-3-5-11-8-9-13-10-12-4-1-2-6-14(12)18(20(19)22)17(13)16(11)15/h1-10,19-22H/t19-,20-/m1/s1		chebi:25962		cas	60657-27-4;	;kegg	C18285;	;formula	C20H14O2
chebi:128885				3-cyclohexyl-1-[[(2S,3S)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C25H40N4O4	LUEDFXFVYWVEMN-NPPFBWRTSA-N	InChI=1S/C25H40N4O4/c1-17-14-29(18(2)16-30)24(31)20-12-9-13-21(27(3)4)23(20)33-22(17)15-28(5)25(32)26-19-10-7-6-8-11-19/h9,12-13,17-19,22,30H,6-8,10-11,14-16H2,1-5H3,(H,26,32)/t17-,18-,22+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	460.610		chebi:23665		lincs	LSM-40437;	;formula	C25H40N4O4
chebi:69777				chlorajaponilide A		KWQBVPDAXNTKKY-RQRDWLNHSA-N	716.72710	C39H40O13	InChI=1S/C39H40O13/c1-15-7-28(42)50-14-37(46)23-9-22(23)35(3)24(37)10-20-18(13-49-27(41)6-5-26(40)48-12-15)34(45)52-38(20)25(35)11-21-17-8-19(17)36(4)32(43)30-29(16(2)33(44)51-30)31(38)39(21,36)47/h7,11,17,19,22-25,30-31,46-47H,5-6,8-10,12-14H2,1-4H3/b15-7+/t17-,19+,22+,23-,24+,25-,30-,31+,35-,36+,37-,38-,39+/m0/s1	[H][C@]12OC(=O)C(C)=C1[C@@]1([H])[C@]3(O)C(=C[C@@]4([H])[C@@]5(C)[C@]6([H])C[C@]6([H])[C@@]6(O)COC(=O)\\C=C(C)\\COC(=O)CCC(=O)OCC7=C(C[C@]56[H])[C@@]14OC7=O)[C@@]1([H])C[C@@]1([H])[C@]3(C)C2=O				pmid	21650224;	;formula	C39H40O13
chebi:31666				Haloxazolam		C17H14BrFN2O2	Haloxazolam				cas	59128-97-1;	;kegg	D01758;	;formula	C17H14BrFN2O2
chebi:107857				5-[2-[(4-chlorophenyl)thio]-1-oxoethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester		351.849	CCOC(=O)C1=C(NC(=C1C)C(=O)CSC2=CC=C(C=C2)Cl)C	InChI=1S/C17H18ClNO3S/c1-4-22-17(21)15-10(2)16(19-11(15)3)14(20)9-23-13-7-5-12(18)6-8-13/h5-8,19H,4,9H2,1-3H3	OPXJWUMCOASDQH-UHFFFAOYSA-N	C17H18ClNO3S		chebi:35683		lincs	LSM-19234;	;formula	C17H18ClNO3S
chebi:122638				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CCC)C)OC)C	C24H39N3O4	CBWRNOSECAFSLQ-KGVIQGDOSA-N	433.585	InChI=1S/C24H39N3O4/c1-7-9-23(28)25-19-10-11-20-21(13-19)31-16-18(4)27(12-8-2)14-17(3)22(30-6)15-26(5)24(20)29/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,25,28)/t17-,18+,22-/m1/s1		chebi:24995		lincs	LSM-34081;	;formula	C24H39N3O4
chebi:28225		chebi:4202	chebi:21045	chebi:41908		D-leucine		131.17296	D-leucine	ROHFNLRQFUQHCH-RXMQYKEDSA-N	DLE	D-Leuzin	InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1	CC(C)C[C@@H](N)C(O)=O	(2R)-2-amino-4-methylpentanoic acid	D-LEUCINE	D-Leucin	D-Leucine	D-2-Amino-4-methylvaleric acid	(R)-leucine	C6H13NO2	(R)-(-)-leucine		chebi:16733	chebi:25017		cas	328-38-1;	;pdbechem	DLE;	;kegg	C01570;	;hmdb	HMDB13773;	;gmelin	82675;	;formula	C6H13NO2;	;beilstein	1721721;	;drugbank	DB01746;	;pmid	24097941	15375647	21941889;	;ymdb	YMDB00997;	;reaxys	1721721
chebi:123262				3-(1-benzotriazolylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole		IFRYKBXNKQBFIE-UHFFFAOYSA-N	333.372	C16H11N7S	C1=CC=C(C=C1)C2=NN3C(=NN=C3S2)CN4C5=CC=CC=C5N=N4	InChI=1S/C16H11N7S/c1-2-6-11(7-3-1)15-20-23-14(18-19-16(23)24-15)10-22-13-9-5-4-8-12(13)17-21-22/h1-9H,10H2				lincs	LSM-34704;	;formula	C16H11N7S
chebi:107767				4-(dimethylamino)benzoic acid (phenylmethyl) ester		C16H17NO2	255.312	KAQXEMSHTWYFQB-UHFFFAOYSA-N	CN(C)C1=CC=C(C=C1)C(=O)OCC2=CC=CC=C2	InChI=1S/C16H17NO2/c1-17(2)15-10-8-14(9-11-15)16(18)19-12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3		chebi:36054		lincs	LSM-19144;	;formula	C16H17NO2
chebi:49375		chebi:38943	chebi:49372		dasatinib (anhydrous)		BMS Dasatinib	dasatinib	N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE	Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1	C22H26ClN7O2S	BMS-354825	N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide	InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)	488.00652	dasatinibum	ZBNZXTGUTAYRHI-UHFFFAOYSA-N	anh. dasatinib	anhydrous dasatinib	dasatinib (anh.)		chebi:46851	chebi:29347		wikipedia	Dasatinib;	;lincs	LSM-1020;	;kegg	D03658;	;hmdb	HMDB15384;	;formula	C22H26ClN7O2S	488.00652;	;drugbank	DB01254;	;cas	302962-49-8;	;patent	US7125875	WO2010139979	US7941725	WO2010067374;	;pdbechem	1N1;	;pmid	23065516	16775234	19640584	21226671	18784745	19502192	22740998	19494352	17154512	18020922	18823558	22992064	22411867	18797457;	;reaxys	9966762
chebi:90468				phosphatidylethanolamine (18:0/22:5)		822.147	C47H84NO8P	PE(18:0/22:5)	O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O	PE 18:0/22:5	phosphatidylethanolamine 18:0/22:5		chebi:16038		formula	C47H84NO8P
chebi:110785				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methylbenzenesulfonamide		C24H33N3O5S	475.603	InChI=1S/C24H33N3O5S/c1-16-7-6-8-20(11-16)33(29,30)26-19-9-10-21-22(12-19)32-15-18(3)25-13-17(2)23(31-5)14-27(4)24(21)28/h6-12,17-18,23,25-26H,13-15H2,1-5H3/t17-,18-,23+/m1/s1	XSBCZNRPWNAZBQ-PNCHPQGNSA-N	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)C)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-22229;	;formula	C24H33N3O5S
chebi:78662				2,3-epoxysqualene		Squalene-2,3-oxide	2,3-Epoxy-2,3-dihydrosqualene	QYIMSPSDBYKPPY-BANQPHDMSA-N	2,3-Edsq	Squalene-2,3-epoxide	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(/C)CC\\C=C(/C)CCC1OC1(C)C	2,3-Oxidosqualene	InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+	C30H50O	2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane	426.71740		chebi:32955		cas	7200-26-2;	;reaxys	1627703;	;formula	C30H50O
chebi:112379				3-ethoxy-N-(2-thiazolyl)benzamide		FSVDGFBFHIAZHT-UHFFFAOYSA-N	InChI=1S/C12H12N2O2S/c1-2-16-10-5-3-4-9(8-10)11(15)14-12-13-6-7-17-12/h3-8H,2H2,1H3,(H,13,14,15)	248.302	C12H12N2O2S	CCOC1=CC=CC(=C1)C(=O)NC2=NC=CS2		chebi:22702		lincs	LSM-23791;	;formula	C12H12N2O2S
chebi:130229				N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide		526.690	YNRAMKWVNRHNLY-LOYIFYEOSA-N	InChI=1S/C29H38N2O5S/c1-21-18-31(22(2)20-32)37(34,35)28-15-14-25(24-12-8-5-9-13-24)17-26(28)36-27(21)19-30(3)29(33)16-23-10-6-4-7-11-23/h4,6-7,10-12,14-15,17,21-22,27,32H,5,8-9,13,16,18-20H2,1-3H3/t21-,22-,27+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@H](C)CO	C29H38N2O5S		chebi:22160		lincs	LSM-41778;	;formula	C29H38N2O5S
chebi:38773				quinolinemonocarboxylate		quinolinemonocarboxylates		chebi:35757		formula	
chebi:109239				3-[(6-bromo-3-butyl-2-methyl-4-quinolinyl)thio]propanenitrile		InChI=1S/C17H19BrN2S/c1-3-4-6-14-12(2)20-16-8-7-13(18)11-15(16)17(14)21-10-5-9-19/h7-8,11H,3-6,10H2,1-2H3	C17H19BrN2S	DXCDMEQEVRYHCJ-UHFFFAOYSA-N	CCCCC1=C(C2=C(C=CC(=C2)Br)N=C1C)SCCC#N	363.316				lincs	LSM-20636;	;formula	C17H19BrN2S
chebi:101236				(5S,6S,9S)-5-methoxy-14-[(2-methoxy-1-oxoethyl)amino]-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		C24H38N4O6	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	478.583	AOOMHDUDPOWWMY-XGHQBKJUSA-N	InChI=1S/C24H38N4O6/c1-15(2)25-24(31)28-11-16(3)21(33-7)12-27(5)23(30)19-9-8-18(26-22(29)14-32-6)10-20(19)34-13-17(28)4/h8-10,15-17,21H,11-14H2,1-7H3,(H,25,31)(H,26,29)/t16-,17-,21+/m0/s1		chebi:24995		lincs	LSM-12604;	;formula	C24H38N4O6
chebi:85499				4-hydroxy-6-(13-methyl-2-oxotetradecyl)pyran-2-one		CC(C)CCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1	12-methyltridecanoyl tetraketide pyrone	InChI=1S/C20H32O4/c1-16(2)11-9-7-5-3-4-6-8-10-12-17(21)13-19-14-18(22)15-20(23)24-19/h14-16,22H,3-13H2,1-2H3	C20H32O4	PUYXSOZDOLDUCC-UHFFFAOYSA-N	4-hydroxy-6-(13-methyl-2-oxotetradecyl)-2H-pyran-2-one	336.46570	4-hydroxy-6-(13-methyl-2-oxotetradecyl)pyran-2-one		chebi:85511		reaxys	10194809;	;formula	C20H32O4;	;pmid	15984864
chebi:59565				N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine		KBXXIYHMPQZHCH-SECBINFHSA-N	N-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}-L-alanine	InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m1/s1	C13H17N2O8P	C[C@@H](NC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O	p-nitrophenyl phosphonobutanoyl L-alanine	N-[4-(4-nitrophenylphospho)butyryl]-L-alanine	360.25640		chebi:83946	chebi:59566		beilstein	9151197;	;pdb	1KN2;	;pmid	11878955;	;formula	C13H17N2O8P
chebi:77762				syringomycin E		C53H85ClN14O17	ZQVJBRJGDVZANE-MTGUCJNSSA-N	CCCCCCCCC[C@@H](O)CC(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)\\C(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CO)NC1=O)=C\\C)[C@H](O)C(O)=O)[C@H](O)CCl	(R)-1-(N-(3-Hydroxy-1-oxododecyl)-L-serine)syringomycin A1	InChI=1S/C53H85ClN14O17/c1-3-5-6-7-8-9-13-17-30(70)25-39(72)60-37-28-85-52(84)40(38(71)26-54)67-50(81)41(42(73)51(82)83)68-43(74)31(4-2)61-47(78)35(24-29-15-11-10-12-16-29)65-44(75)32(18-14-23-59-53(57)58)62-45(76)33(19-21-55)63-46(77)34(20-22-56)64-48(79)36(27-69)66-49(37)80/h4,10-12,15-16,30,32-38,40-42,69-71,73H,3,5-9,13-14,17-28,55-56H2,1-2H3,(H,60,72)(H,61,78)(H,62,76)(H,63,77)(H,64,79)(H,65,75)(H,66,80)(H,67,81)(H,68,74)(H,82,83)(H4,57,58,59)/b31-4-/t30-,32+,33-,34+,35+,36-,37+,38-,40+,41+,42+/m1/s1	(2S)-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-15-(3-carbamimidamidopropyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-27-{[(3R)-3-hydroxydodecanoyl]amino}-24-(hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl](hydroxy)acetic acid	1225.77900		chebi:32174	chebi:25061		cas	124888-22-8;	;metacyc	CPD-14764;	;pmid	1420960	12829286	15225647	8825527	9059503	21658366	10770748	10922463	11916856	9809422;	;formula	C53H85ClN14O17;	;reaxys	5422014
chebi:123448				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		C27H34N2O7S	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NC5CCCCC5	InChI=1S/C27H34N2O7S/c1-34-19-8-5-9-21(13-19)37(32,33)29-18-10-11-24-22(12-18)23-14-20(35-25(16-30)27(23)36-24)15-26(31)28-17-6-3-2-4-7-17/h5,8-13,17,20,23,25,27,29-30H,2-4,6-7,14-16H2,1H3,(H,28,31)/t20-,23-,25+,27+/m1/s1	530.635	MPXYHEQTTLDTMZ-BQLGRQSHSA-N		chebi:35358		lincs	LSM-34890;	;formula	C27H34N2O7S
chebi:3845				Compound III(S)		C22H30N2O3	InChI=1S/C22H30N2O3/c1-3-19-16-26-22(23-19)18-10-12-20(13-11-18)25-14-8-6-4-5-7-9-21-15-17(2)24-27-21/h10-13,15,19H,3-9,14,16H2,1-2H3	PZDSRPCFNWOUFP-UHFFFAOYSA-N	Compound III(S)	5-(7-(5-Hydro-4-ethyl-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole	370.486	CCC1COC(=N1)c1ccc(OCCCCCCCc2cc(C)no2)cc1		chebi:35618		kegg	C06495;	;formula	C22H30N2O3
chebi:17786		chebi:90094	chebi:12463	chebi:21556	chebi:7154		N-acetyl-L-leucine		acetylleucine	173.210	InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1	N-acetylleucine	[C@@H](CC(C)C)(NC(=O)C)C(O)=O	N-acetyl-L-leucine	N-acetyl-Leu	(2S)-2-(acetylamino)-4-methylpentanoic acid	WXNXCEHXYPACJF-ZETCQYMHSA-N	C8H15NO3	N-Acetyl-L-leucine		chebi:21545		wikipedia	Acetylleucine;	;lincs	LSM-20975;	;kegg	C02710;	;chemspider	1918;	;formula	C8H15NO3;	;beilstein	1724849;	;metacyc	CPD-433;	;pmid	22770225	3473611	22227165	21185819;	;cas	1188-21-2;	;hmdb	HMDB11756;	;gmelin	985259;	;reaxys	1724849
chebi:37296		chebi:597	chebi:19007		1-alkyl-2-acyl-sn-glycerol 3-phosphate		1-alkyl-2-acyl-sn-glycerol 3-phosphates	1-Alkyl-2-acyl-sn-glycero-3-phosphate	C4H7O7PR2	OP(O)(=O)OC[C@@H](CO[*])OC([*])=O		chebi:17088		kegg	C05977;	;lipid_maps_class	LMGP1002;	;formula	C4H7O7PR2
chebi:83571		chebi:82046		tribenuron		381.365	C14H15N5O6S	C1(=NC(C)=NC(OC)=N1)N(C(=O)NS(C=2C(C(O)=O)=CC=CC2)(=O)=O)C	InChI=1S/C14H15N5O6S/c1-8-15-12(17-13(16-8)25-3)19(2)14(22)18-26(23,24)10-7-5-4-6-9(10)11(20)21/h4-7H,1-3H3,(H,18,22)(H,20,21)	BQZXUHDXIARLEO-UHFFFAOYSA-N	2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]sulfamoyl}benzoic acid		chebi:38177	chebi:76983	chebi:22723		cas	106040-48-6;	;pesticides	tribenuron;	;kegg	C18900;	;reaxys	8348441;	;formula	381.365	C14H15N5O6S
chebi:90152				2,3-epoxymenatetrenone		460.649	TUZHANAISKEZFG-GHDNBGIDSA-N	menatetrenone 2,3-epoxide	1a-methyl-7a-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione	menaquinone-4 2,3-epoxide	menaquinone-4 epoxide	2,3-epoxymenaquinone-4	C31H40O3	C1(=O)C2(C)C(C(=O)C3=CC=CC=C13)(C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O2	menatetrenone epoxide	InChI=1S/C31H40O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+		chebi:46640	chebi:32955	chebi:76224		pmid	24085302	20953171	8786976	544624	21545618;	;formula	C31H40O3;	;reaxys	8173479
chebi:42082				(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one		XCVGQMUMMDXKCY-WZJLIZBTSA-N	566.68660	C35H38N2O5	InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1	Dmp 323	(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one	[4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7-BIS(PHENYLMETHYL)]-2H-1,3-DIAZEPINONE	OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1				cas	151867-81-1;	;pdbechem	DMP;	;kegg	C15662;	;reaxys	7401291;	;formula	C35H38N2O5
chebi:80021				Protomycinolide IV		348.47640	InChI=1S/C21H32O4/c1-6-19-14(2)9-7-8-10-18(22)16(4)13-17(5)21(24)15(3)11-12-20(23)25-19/h7-12,14-17,19,21,24H,6,13H2,1-5H3/b9-7+,10-8+,12-11+/t14-,15-,16+,17-,19+,21+/m0/s1	OKKXFUWPZCKUST-BLBACJNTSA-N	C21H32O4	CC[C@H]1OC(=O)\\C=C\\[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\C=C\\[C@@H]1C		chebi:25106		cas	79495-87-7;	;kegg	C15685;	;formula	C21H32O4
chebi:84612				8-(4-chlorophenylthio)-cAMP		AAZMHPMNAVEBRE-SDBHATRESA-N	8-Parachlorophenylthio camp	8-(4-chlorophenylthio)-cyclic AMP	8-CPT-cAMP	InChI=1S/C16H15ClN5O6PS/c17-7-1-3-8(4-2-7)30-16-21-10-13(18)19-6-20-14(10)22(16)15-11(23)12-9(27-15)5-26-29(24,25)28-12/h1-4,6,9,11-12,15,23H,5H2,(H,24,25)(H2,18,19,20)/t9-,11-,12-,15-/m1/s1	471.81200	(4aR,6R,7R,7aS)-6-{6-amino-8-[(4-chlorophenyl)sulfanyl]-9H-purin-9-yl}-2,7-dihydroxytetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one	Nc1ncnc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Sc3ccc(Cl)cc3)nc12	C16H15ClN5O6PS	8-((4-Chlorophenyl)thio)cyclic-3',5'-amp	8-(4-chlorophenylthio)adenosine cyclic 3',5'-phosphate	8-(4-chlorophenylthio)-3',5'-cyclic AMP		chebi:35683	chebi:19834		cas	41941-66-6;	;pmid	23382200	24605759	24586238;	;formula	C16H15ClN5O6PS;	;reaxys	598763
chebi:112010				N-[(4R,7S,8R)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		471.565	AQYOFVQGYZLVTG-ATLLOTDBSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC(=CC=C3)F	InChI=1S/C26H34FN3O4/c1-17-13-30(14-20-7-6-8-21(27)11-20)18(2)16-34-24-10-9-22(28-19(3)31)12-23(24)26(32)29(4)15-25(17)33-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)/t17-,18+,25-/m0/s1	C26H34FN3O4		chebi:24995		lincs	LSM-23423;	;formula	C26H34FN3O4
chebi:70088				1-[(2E,4Z,8E)-9-(3,4-methylenedioxyphenyl)-2,4,8-nonatrienoyl]pyrrolidine		C20H23NO3	InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2/b4-2-,9-5+,10-6+	XWQSYLYFCJTIEL-VYLBLDPHSA-N	325.40150	O=C(\\C=C\\C=C/CC\\C=C\\c1ccc2OCOc2c1)N1CCCC1				pmid	21158422;	;formula	C20H23NO3
chebi:3481				cefamandole nafate		InChI=1S/C19H18N6O6S2.Na/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10;/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30);/q;+1/p-1/t12-,14-,17-;/m1./s1	ICZOIXFFVKYXOM-YCLOEFEOSA-M	512.49500	[Na+].[H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C([O-])=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1	sodium (6R,7R)-7-{[(2R)-2-(formyloxy)-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	O-Formylcefamandole sodium	Sodium O-formylcefamandole	Cefamandol nafato	C19H17N6NaO6S2	C19H17N6O6S2.Na	sodium 7beta-[(2R)-2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate	Cephamandole nafate				beilstein	5403938;	;kegg	C08102	D00909;	;formula	C19H17N6O6S2.Na	C19H17N6NaO6S2;	;patent	CN101822678	CN101829118	CN101836960;	;cas	42540-40-9;	;drugbank	DB01326;	;pmid	533268	41479	7000857	10412	17548491	921240
chebi:129128				[(1S)-1-(hydroxymethyl)-7-methoxy-2-(2-pyridinylmethyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-(2-pyridinyl)methanone		497.589	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)C(=O)C5=CC=CC=N5)CC6=CC=CC=N6)CO	C29H31N5O3	InChI=1S/C29H31N5O3/c1-37-21-8-9-22-24(16-21)32-27-25(18-35)34(17-20-6-2-4-12-30-20)19-29(26(22)27)10-14-33(15-11-29)28(36)23-7-3-5-13-31-23/h2-9,12-13,16,25,32,35H,10-11,14-15,17-19H2,1H3/t25-/m1/s1	NEIMUKFKPQFHGR-RUZDIDTESA-N				lincs	LSM-40679;	;formula	C29H31N5O3
chebi:75712				(S)-mecoprop		C[C@H](Oc1ccc(Cl)cc1C)C(O)=O	C10H11ClO3	WNTGYJSOUMFZEP-ZETCQYMHSA-N	214.64600	(S)-MCPP	InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m0/s1		chebi:75704		reaxys	3201761;	;formula	C10H11ClO3
chebi:69567				(3S,5S)-Alpinikatin		InChI=1S/C19H22O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-8,10-12,18-22H,9,13-14H2/b12-8+/t18-,19+/m1/s1	298.37620	C19H22O3	AYBIGQXPQKLLGC-MQESYYLESA-N	(3S,5S)-3,5-dihydroxy-1-(4-hydroxyphenyl)-7-phenyl-6E-heptene	O[C@@H](CCc1ccc(O)cc1)C[C@H](O)\\C=C\\c1ccccc1				pmid	21942765;	;formula	C19H22O3
chebi:52417				D-glucosone		[H]C(=O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO	2-Ketoglucose	D-arabino-hexos-2-ulose	C6H10O6	DCNMIDLYWOTSGK-HSUXUTPPSA-N	InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5-,6-/m1/s1	178.14000				beilstein	1725425;	;cas	1854-25-7	26345-59-5;	;formula	C6H10O6
chebi:96365				3-(4-fluorophenyl)-1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		InChI=1S/C29H34FN3O5S/c1-19-7-5-6-8-25(19)22-9-14-28-26(15-22)38-27(20(2)16-33(21(3)18-34)39(28,36)37)17-32(4)29(35)31-24-12-10-23(30)11-13-24/h5-15,20-21,27,34H,16-18H2,1-4H3,(H,31,35)/t20-,21-,27+/m1/s1	C29H34FN3O5S	555.663	RIEPFGYATXCXRE-GNMOFYLKSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO				lincs	LSM-7744;	;formula	C29H34FN3O5S
chebi:64077				(R)-NADPHX(4-)		InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/p-4/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	759.40440	C21H28N7O18P3	NC(=O)C1=CN([C@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	(6R)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide phosphate	SZKXTJUOKARGIY-MTKBYBFRSA-J				pmid	21994945;	;formula	C21H28N7O18P3
chebi:115723				1-(phenylmethyl)-4-(phenylmethylthio)pyrazolo[3,4-d]pyrimidine		InChI=1S/C19H16N4S/c1-3-7-15(8-4-1)12-23-18-17(11-22-23)19(21-14-20-18)24-13-16-9-5-2-6-10-16/h1-11,14H,12-13H2	C1=CC=C(C=C1)CN2C3=C(C=N2)C(=NC=N3)SCC4=CC=CC=C4	332.424	C19H16N4S	SVEGGFBAMCRNEL-UHFFFAOYSA-N				lincs	LSM-27180;	;formula	C19H16N4S
chebi:122984				2-[(1S,3R,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		InChI=1S/C21H22N2O6/c24-11-18-20-16(9-14(28-18)10-19(25)26)15-8-13(6-7-17(15)29-20)23-21(27)22-12-4-2-1-3-5-12/h1-8,14,16,18,20,24H,9-11H2,(H,25,26)(H2,22,23,27)/t14-,16+,18+,20-/m1/s1	VBPXJTQPFOPDPZ-VKSDOSABSA-N	C21H22N2O6	398.410	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4)CO)CC(=O)O				lincs	LSM-34427;	;formula	C21H22N2O6
chebi:62503				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp		beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose	InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(83-46-33(70)31(68)24(61)14(4-52)77-46)17(7-55)79-43(21)75-10-20-27(64)41(87-45-23(51-13(3)60)29(66)38(18(8-56)81-45)84-47-34(71)32(69)25(62)15(5-53)78-47)36(73)48(82-20)85-39-19(9-57)80-44(22(30(39)67)50-12(2)59)86-40-26(63)16(6-54)76-42(74)35(40)72/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47+,48+/m1/s1	1276.15520	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O	C48H81N3O36	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal	AMUWCSYEQMOUGI-BLWYTRGFSA-N	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose				pmid	6208947;	;formula	C48H81N3O36
chebi:67174				cortistatin C		WMKCSKJMIPEVOG-HIGLSOHYSA-N	InChI=1S/C30H34N2O4/c1-28-8-6-20-13-21-26(34)27(35)22(32(2)3)15-29(21)9-10-30(20,36-29)24(28)14-23(33)25(28)18-5-4-17-7-11-31-16-19(17)12-18/h4-7,11-13,16,22,24-27,34-35H,8-10,14-15H2,1-3H3/t22-,24+,25-,26+,27+,28-,29+,30+/m0/s1	(1R,2R,3S,5R,8alpha,17beta)-3-(dimethylamino)-1,2-dihydroxy-17-(isoquinolin-7-yl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-dien-16-one	C30H34N2O4	(1R,2R,3S,5R)-3-(dimethylamino)-1,2-dihydroxy-17beta-(isoquinolin-7-yl)-5,8alpha-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-dien-16-one	486.60200	(-)-cortistatin C	[H][C@@]12CC(=O)[C@H](c3ccc4ccncc4c3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C		chebi:3992	chebi:67169	chebi:35681		reaxys	10502498;	;formula	C30H34N2O4;	;pmid	17765550	16522087
chebi:8248				pirimicarb		C11H18N4O2	Dimethylcarbamic acid 2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl ester	Pirimicarb	238.28638	YFGYUFNIOHWBOB-UHFFFAOYSA-N	InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3	2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl dimethylcarbamate	CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C		chebi:23003		wikipedia	Pirimicarb;	;beilstein	663442;	;kegg	C11079;	;formula	C11H18N4O2;	;pesticides	pirimicarb;	;cas	23103-98-2;	;pmid	23616278	23992615	23598106	17220085;	;reaxys	663442
chebi:89023				TG(18:0/14:0/16:1(9Z))[iso6]		TAG(18:0/14:0/16:1w7)	InChI=1S/C51H96O6/c1-4-7-10-13-16-19-22-24-25-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-28-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h20,23,48H,4-19,21-22,24-47H2,1-3H3/b23-20-/t48-/m0/s1	TG(18:0/14:0/16:1w7)	TAG(18:0/14:0/16:1n7)	Triacylglycerol	(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(tetradecanoyloxy)propyl octadecanoate	Tracylglycerol(18:0/14:0/16:1)	C51H96O6	Tracylglycerol(18:0/14:0/16:1n7)	TG(18:0/14:0/16:1n7)	805.306	TG(18:0/14:0/16:1)	Tracylglycerol(48:1)	Tracylglycerol(18:0/14:0/16:1w7)	1-Stearoyl-2-myristoyl-3-palmitoleoyl-glycerol	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\CCCCCC)=O	TAG(48:1)	GDRDGFOLBPNIBE-XSIURGGPSA-N	Triglyceride	TG(48:1)	TAG(18:0/14:0/16:1)		chebi:17855		hmdb	HMDB10426;	;pmid	20671299;	;formula	C51H96O6
chebi:94032				N-[3-[2-(1-cyclohexenyl)ethylamino]-2-quinoxalinyl]benzenesulfonamide		C1CCC(=CC1)CCNC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C4=CC=CC=C4	C22H24N4O2S	InChI=1S/C22H24N4O2S/c27-29(28,18-11-5-2-6-12-18)26-22-21(23-16-15-17-9-3-1-4-10-17)24-19-13-7-8-14-20(19)25-22/h2,5-9,11-14H,1,3-4,10,15-16H2,(H,23,24)(H,25,26)	KHSHWMOUVNMUGS-UHFFFAOYSA-N	408.518				lincs	LSM-4627;	;formula	C22H24N4O2S
chebi:94969				LSM-6189		InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3	FJHBVJOVLFPMQE-UHFFFAOYSA-N	CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)O	C22H20N2O5	392.405				lincs	LSM-6189;	;formula	C22H20N2O5
chebi:94097				2,2-dimethylpropanoic acid [[1-[bis[(2,2-dimethyl-1-oxopropoxy)methoxy]phosphoryl]-1-(4-hydroxyphenoxy)ethyl]-[(2,2-dimethyl-1-oxopropoxy)methoxy]phosphoryl]oxymethyl ester		754.694	LOTSPVPQHAUHCE-UHFFFAOYSA-N	InChI=1S/C32H52O16P2/c1-28(2,3)24(34)40-18-44-49(38,45-19-41-25(35)29(4,5)6)32(13,48-23-16-14-22(33)15-17-23)50(39,46-20-42-26(36)30(7,8)9)47-21-43-27(37)31(10,11)12/h14-17,33H,18-21H2,1-13H3	CC(C)(C)C(=O)OCOP(=O)(C(C)(OC1=CC=C(C=C1)O)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C	C32H52O16P2				lincs	LSM-4703;	;formula	C32H52O16P2
chebi:130563				1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		554.660	MYLZFEJTJGFFCG-UDCNLSRBSA-N	C28H34N4O6S	InChI=1S/C28H34N4O6S/c1-18-15-32(19(2)17-33)27(34)23-14-21(30-39(4,36)37)12-13-25(23)38-26(18)16-31(3)28(35)29-24-11-7-9-20-8-5-6-10-22(20)24/h5-14,18-19,26,30,33H,15-17H2,1-4H3,(H,29,35)/t18-,19-,26+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO				lincs	LSM-42112;	;formula	C28H34N4O6S
chebi:65591				caseanigrescen D		InChI=1S/C28H40O8/c1-8-10-24(32)35-20-14-21-25(33-18(5)29)36-26(34-19(6)30)28(21)22(15-20)27(7,12-11-16(3)9-2)17(4)13-23(28)31/h9,14,17,20,22-23,25-26,31H,2-3,8,10-13,15H2,1,4-7H3/t17-,20+,22+,23+,25+,26-,27-,28-/m1/s1	C28H40O8	[H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)C[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O	OYLJTRVIXSOCPW-MGZSJDQHSA-N	(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl butanoate	504.61240		chebi:35681	chebi:50477	chebi:47622	chebi:37407		chemspider	17267181;	;pmid	17315961;	;formula	C28H40O8;	;reaxys	11042051
chebi:64229				6-isopropenyl-3-methyloxepan-2-one		6-isopropenyl-3-methyloxepan-2-one	168.23280	CC1CCC(COC1=O)C(C)=C	3-methyl-6-isopropenyloxepan-2-one	BBKYOZJVRPOMGL-UHFFFAOYSA-N	C10H16O2	InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3	3-methyl-6-(prop-1-en-2-yl)oxepan-2-one		chebi:37668	chebi:50239		metacyc	6-isopropenyl-3-methyloxepan-2-one;	;formula	C10H16O2
chebi:115182				1-(2-chlorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33ClN4O4	InChI=1S/C25H33ClN4O4/c1-16-13-29(3)17(2)15-34-22-11-10-18(12-19(22)24(31)30(4)14-23(16)33-5)27-25(32)28-21-9-7-6-8-20(21)26/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17-,23-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C)C	489.008	DRBBUCMGGUNGRG-SEPYTNNBSA-N		chebi:24995		lincs	LSM-26642;	;formula	C25H33ClN4O4
chebi:30936		chebi:11039	chebi:30937	chebi:18775	chebi:18569	chebi:10889		L-citramalate(2-)		(S)-citramalate	InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m0/s1	(3S)-Citramalate	146.09814	C5H6O5	XFTRTWQBIOMVPK-YFKPBYRVSA-L	C[C@](O)(CC([O-])=O)C([O-])=O	S-Citramalate	(2S)-2-hydroxy-2-methylsuccinate	(S)-2-Methylmalate	L-Citramalate	(2S)-2-hydroxy-2-methylbutanedioate		chebi:13997		kegg	C02614;	;formula	C5H6O5
chebi:50688				metronidazole benzoate		Flagyl S	C13H13N3O4	Cc1ncc(n1CCOC(=O)c1ccccc1)[N+]([O-])=O	Benzoylmetronidazole	275.26000	Elyzol	CUUCCLJJOWSASK-UHFFFAOYSA-N	2-Methyl-5-nitro-1H-imidazole-1-ethyl benzoate	2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate	InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3	Flegyl	Vertisal		chebi:36054		beilstein	621902;	;formula	C13H13N3O4;	;cas	13182-89-3;	;drugbank	DB00916;	;reaxys	621902;	;pmid	7104172	3759732	7028437	10529896	8188787	22393879
chebi:92640				3-chloro-N-[3-(1-imidazolyl)propyl]-6-nitro-1-benzothiophene-2-carboxamide		364.808	KXNLJVJENNOQRK-UHFFFAOYSA-N	C15H13ClN4O3S	InChI=1S/C15H13ClN4O3S/c16-13-11-3-2-10(20(22)23)8-12(11)24-14(13)15(21)18-4-1-6-19-7-5-17-9-19/h2-3,5,7-9H,1,4,6H2,(H,18,21)	C1=CC2=C(C=C1[N+](=O)[O-])SC(=C2Cl)C(=O)NCCCN3C=CN=C3				lincs	LSM-2801;	;formula	C15H13ClN4O3S
chebi:38848				perfluorodecalin		462.07826	perfluorodecalin	UWEYRJFJVCLAGH-UHFFFAOYSA-N	FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F	1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluorodecahydronaphthalene	C10F18	decahydrooctadecafluoronaphthalene	octadecafluorodecahydronaphthalene	FDC	Perflunafene	InChI=1S/C10F18/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16	octadecafluorodecaline				wikipedia	Perfluorodecalin;	;beilstein	2067113;	;formula	C10F18;	;gmelin	1438536;	;cas	306-94-5;	;pmid	19682704	22006656
chebi:77068				sphingoid 1-phosphate		C3H9NO5PR	N[C@@H](COP(O)(O)=O)[C@H](O)[*]		chebi:35786		formula	C3H9NO5PR
chebi:124732				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		471.633	InChI=1S/C27H41N3O4/c1-18-14-30(19(2)17-31)27(33)23-13-22(28-26(32)21-9-10-21)11-12-24(23)34-25(18)16-29(3)15-20-7-5-4-6-8-20/h11-13,18-21,25,31H,4-10,14-17H2,1-3H3,(H,28,32)/t18-,19+,25+/m1/s1	C27H41N3O4	RZKDUVXCVDUJNN-WYEJZRMESA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO				lincs	LSM-36174;	;formula	C27H41N3O4
chebi:36712		chebi:21932	chebi:12682	chebi:19010		1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine		1-Organyl-2-acyl-sn-glycero-3-phosphoethanolamine	1-Alkyl-2-acylglycerophosphoethanolamine	1-Radyl-2-acyl-sn-glycero-3-phosphoethanolamine	NCCOP(O)(=O)OC[C@@H](CO[*])OC([*])=O	C8H16NO7PR2		chebi:68520		kegg	C04475;	;formula	C8H16NO7PR2
chebi:111507				ethylene glycol monophosphate		Phosphoric acid, beta-hydroxyethyl ester	1,2-Ethanediol, mono(dihydrogen phosphate)	C2H7O5P	142.048	2-hydroxyethyl dihydrogen phosphate	2-Hydroxyethyl phosphate	PCIBVZXUNDZWRL-UHFFFAOYSA-N	phosphoric acid mono(2-hydroxyethyl) ester	OCCOP(O)(=O)O	1,2-Ethanediol, 1-(dihydrogen phosphate)	InChI=1S/C2H7O5P/c3-1-2-7-8(4,5)6/h3H,1-2H2,(H2,4,5,6)				cas	1892-26-8;	;patent	EP0072581;	;reaxys	1704060;	;formula	C2H7O5P
chebi:100561				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=C(C=CC(=C5)F)F	591.527	ZUHKGHKDCFDVCR-BUZLNKNLSA-N	InChI=1S/C29H26F5N3O5/c30-17-3-7-23(31)15(9-17)13-35-26(39)12-20-11-22-21-10-19(6-8-24(21)42-27(22)25(14-38)41-20)37-28(40)36-18-4-1-16(2-5-18)29(32,33)34/h1-10,20,22,25,27,38H,11-14H2,(H,35,39)(H2,36,37,40)/t20-,22+,25-,27-/m0/s1	C29H26F5N3O5				lincs	LSM-11935;	;formula	C29H26F5N3O5
chebi:63818				1-hexadecyl-sn-glycerol 3-phosphate		1-hexadecyl-sn-glycerol 3-phosphate	CCCCCCCCCCCCCCCCOC[C@@H](O)COP(O)(O)=O	(2R)-3-(hexadecyloxy)-2-hydroxypropyl dihydrogen phosphate	InChI=1S/C19H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-19(20)18-25-26(21,22)23/h19-20H,2-18H2,1H3,(H2,21,22,23)/t19-/m1/s1	XLVRFPVHQPHXAA-LJQANCHMSA-N	396.49900	PA(O-16:0/0:0)	C19H41O6P		chebi:17106		reaxys	9018057;	;formula	C19H41O6P;	;lipid_maps_instance	LMGP10060005
chebi:111079				1-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C30H44N4O6	QZYXNEJVPTWBHC-WBJWTPEXSA-N	556.695	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC	InChI=1S/C30H44N4O6/c1-20-18-34(21(2)19-35)29(36)26-16-24(33-30(37)32-23-9-12-25(38-5)13-10-23)11-14-27(26)40-22(3)8-6-7-15-39-28(20)17-31-4/h9-14,16,20-22,28,31,35H,6-8,15,17-19H2,1-5H3,(H2,32,33,37)/t20-,21+,22+,28-/m0/s1		chebi:24995		lincs	LSM-22522;	;formula	C30H44N4O6
chebi:130781				1-[(3S,9S,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C34H46ClN5O8S	XQVZVPLVZQHPJK-UVOQVYJZSA-N	InChI=1S/C34H46ClN5O8S/c1-21-18-40(22(2)20-41)33(42)29-17-27(36-34(43)37-32-24(4)38-48-25(32)5)12-15-30(29)47-23(3)9-7-8-16-46-31(21)19-39(6)49(44,45)28-13-10-26(35)11-14-28/h10-15,17,21-23,31,41H,7-9,16,18-20H2,1-6H3,(H2,36,37,43)/t21-,22-,23-,31+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl	720.278		chebi:24995		lincs	LSM-42330;	;formula	C34H46ClN5O8S
chebi:93495				5-[(2-bromophenyl)methyl]-1-tert-butyl-4-pyrazolo[3,4-d]pyrimidinone		InChI=1S/C16H17BrN4O/c1-16(2,3)21-14-12(8-19-21)15(22)20(10-18-14)9-11-6-4-5-7-13(11)17/h4-8,10H,9H2,1-3H3	CC(C)(C)N1C2=C(C=N1)C(=O)N(C=N2)CC3=CC=CC=C3Br	361.237	WGIPEKFXUFWBHH-UHFFFAOYSA-N	C16H17BrN4O				lincs	LSM-3916;	;formula	C16H17BrN4O
chebi:94060				3-methylbutanoic acid [(2R,3S,6S,7R,8R)-3-[[(3-formamido-2-hydroxyphenyl)-oxomethyl]amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] ester		CCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C	C27H38N2O9	534.600	InChI=1S/C27H38N2O9/c1-6-7-8-10-19-24(38-21(31)13-15(2)3)17(5)37-27(35)22(16(4)36-26(19)34)29-25(33)18-11-9-12-20(23(18)32)28-14-30/h9,11-12,14-17,19,22,24,32H,6-8,10,13H2,1-5H3,(H,28,30)(H,29,33)/t16-,17+,19-,22+,24+/m1/s1	ZVYMCLIDNNTNCL-GFRRLMGDSA-N		chebi:48470		lincs	LSM-4661;	;formula	C27H38N2O9
chebi:83774				1,2-dioctadecanoyl-sn-glycerol-3-phosphate		1,2-Distearoyl-L-phosphatidic acid	704.99760	beta,gamma-distearoyl-L-alpha-phosphatidic acid	YFWHNAWEOZTIPI-DIPNUNPCSA-N	InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/t37-/m1/s1	PA(18:0/18:0)	1,2-distearoyl-sn-glycerol-3-phosphate	Distearoyl phosphatidic acid	PA 18:0/18:0	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC	(2R)-3-(phosphonooxy)propane-1,2-diyl dioctadecanoate	C39H77O8P		chebi:64864	chebi:16337		reaxys	1730592;	;metacyc	CPD0-1423;	;formula	C39H77O8P;	;lipid_maps_instance	LMGP10010028
chebi:103805				3-[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		C24H33N3O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@H]1CNC)[C@H](C)CO	475.603	BXSLUDILSQPBHO-YVHKJVDXSA-N	InChI=1S/C24H33N3O5S/c1-16-14-27(17(2)15-28)33(30,31)23-10-9-19(12-21(23)32-22(16)13-25-3)18-7-6-8-20(11-18)24(29)26(4)5/h6-12,16-17,22,25,28H,13-15H2,1-5H3/t16-,17-,22+/m1/s1		chebi:22702		lincs	LSM-15149;	;formula	C24H33N3O5S
chebi:111788				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		606.634	TZPMNVZBAPWBQT-OSWQYVSFSA-N	InChI=1S/C30H37F3N4O6/c1-18-15-37(19(2)17-38)28(40)23-5-4-6-24(35-27(39)20-11-13-42-14-12-20)26(23)43-25(18)16-36(3)29(41)34-22-9-7-21(8-10-22)30(31,32)33/h4-10,18-20,25,38H,11-17H2,1-3H3,(H,34,41)(H,35,39)/t18-,19+,25+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	C30H37F3N4O6				lincs	LSM-23201;	;formula	C30H37F3N4O6
chebi:61102				N-methylfentanyl		PCMUWYHREXSXFM-UHFFFAOYSA-N	N-(1-methylpiperidin-4-yl)-N-phenylpropanamide	C15H22N2O	N-methylfentanil	CCC(=O)N(C1CCN(C)CC1)c1ccccc1	246.34800	InChI=1S/C15H22N2O/c1-3-15(18)17(13-7-5-4-6-8-13)14-9-11-16(2)12-10-14/h4-8,14H,3,9-12H2,1-2H3		chebi:29347		pmid	16621415	4390066;	;formula	C15H22N2O;	;reaxys	482708
chebi:72525				sphingomyelin 38:3		754.5988368	sphingomyelin(38:3)	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	SM 38:3	C43H83N2O6P	SM(38:3)		chebi:64583		formula	C43H83N2O6P
chebi:130526				(6R,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		GTCWMVFGOIOCEG-NSVAZKTRSA-N	487.591	COC1=CC=CC(=C1)NC(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5	InChI=1S/C29H33N3O4/c1-36-24-11-5-10-23(16-24)30-29(35)31-17-25-28(26(19-33)32(25)27(34)18-31)22-14-12-21(13-15-22)9-4-8-20-6-2-3-7-20/h5,10-16,20,25-26,28,33H,2-3,6-8,17-19H2,1H3,(H,30,35)/t25-,26-,28-/m0/s1	C29H33N3O4				lincs	LSM-42075;	;formula	C29H33N3O4
chebi:131310				1-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		C35H38N4O6	LDFNDVLWJVMLLU-ULIDOWHDSA-N	610.701	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC6=C(C=C5)OCO6)[C@H](C)CO	InChI=1S/C35H38N4O6/c1-22-17-39(23(2)20-40)34(41)27-11-7-13-29(37-35(42)36-28-12-6-9-25-8-4-5-10-26(25)28)33(27)45-32(22)19-38(3)18-24-14-15-30-31(16-24)44-21-43-30/h4-16,22-23,32,40H,17-21H2,1-3H3,(H2,36,37,42)/t22-,23-,32-/m1/s1				lincs	LSM-38162;	;formula	C35H38N4O6
chebi:32898		chebi:29546	chebi:13870		baccatin III		OVMSOCFBDVBLFW-VHLOTGQHSA-N	Baccatin III	[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C	[2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha)]-6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one	586.62682	baccatin III	5beta,20-epoxy-1,7beta,13alpha-trihydroxy-9-oxotax-11-ene-2alpha,4alpha,10beta-triyl 4,10-diacetate 2-benzoate	C31H38O11	InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1		chebi:47622	chebi:36054		wikipedia	Baccatin_III;	;beilstein	1445625;	;kegg	C11900;	;formula	C31H38O11;	;cas	27548-93-2;	;reaxys	1445625;	;pmid	24403190	24696551	23265441
chebi:89296				PI(22:3(10Z,13Z,16Z)/18:3(6Z,9Z,12Z))		911.151	PI(40:6)	Phosphatidylinositol(22:3w6/18:3w6)	PIno(22:3n6/18:3n6)	PI(22:3n6/18:3n6)	Phosphatidylinositol(22:3/18:3)	[(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	1-(10Z,13Z,16Z-Docosatrienoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(40:6)	PIno(22:3w6/18:3w6)	1-(10Z,13Z,16Z-Docosatrienoyl)-2-gamma-linolenoyl-sn-glycero-3-phosphoinositol	CEVXKPYOEMAOPG-JUSPWNQSSA-N	Phosphatidylinositol(22:3n6/18:3n6)	InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,28,30,41,44-49,52-56H,3-10,15-16,20,24-27,29,31-40H2,1-2H3,(H,57,58)/b13-11-,14-12-,19-17-,22-21-,23-18-,30-28-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	PIno(22:3/18:3)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	C49H83O13P	PI(22:3/18:3)	1-(10Z,13Z,16Z-Docosatrienoyl)-2-g-linolenoyl-sn-glycero-3-phosphoinositol	PI(22:3w6/18:3w6)	PIno(40:6)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09910;	;metacyc	Phosphatidylinositols;	;formula	C49H83O13P;	;pmid	20671299
chebi:133490				saturated fatty acyl-AMP(1-)		373.216	NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(*)=O)[O-])[C@@H](O)[C@H]3O	a saturated fatty acyl-AMP	C11H12N5O8PR		chebi:83622		formula	C11H12N5O8PR
chebi:118969				4-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide		RXWWLGBTGKBRLQ-AKIFATBCSA-N	C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@H]3C=C[C@@H]([C@H](O3)CO)NS(=O)(=O)C4=CC=C(C=C4)F	InChI=1S/C24H28FN3O5S/c25-18-6-9-21(10-7-18)34(31,32)26-22-11-8-20(33-23(22)17-29)16-24(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-11,20,22-23,26,29H,12-17H2/t20-,22+,23-/m1/s1	489.562	C24H28FN3O5S				lincs	LSM-30418;	;formula	C24H28FN3O5S
chebi:83602				1-[2-(2,4-dichlorophenyl)-2-\{[4-(phenylsulfanyl)benzyl]oxy\}ethyl]imidazole		InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2	1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]-1H-imidazole	Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1	ZCJYUTQZBAIHBS-UHFFFAOYSA-N	455.39900	C24H20Cl2N2OS		chebi:23697	chebi:35683	chebi:25698		formula	C24H20Cl2N2OS
chebi:47944				alpha-D-galactose 6-phosphate		6-O-phosphono-alpha-D-galactopyranose	O[C@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6+/m1/s1	NBSCHQHZLSJFNQ-PHYPRBDBSA-N	260.13578	C6H13O9P	alpha-D-galactopyranose 6-(dihydrogen phosphate)		chebi:4141		beilstein	2056782;	;formula	C6H13O9P
chebi:109191				8-chloro-1,2,3,4a-tetrahydrophenothiazin-4-one		251.733	QXHGPKXXVDTTNH-UHFFFAOYSA-N	InChI=1S/C12H10ClNOS/c13-7-4-5-11-9(6-7)14-8-2-1-3-10(15)12(8)16-11/h4-6,12H,1-3H2	C1CC2=NC3=C(C=CC(=C3)Cl)SC2C(=O)C1	C12H10ClNOS				lincs	LSM-20588;	;formula	C12H10ClNOS
chebi:71287				4-hydroxy-3-nitrophenylacetaldehyde(1-)		InChI=1S/C8H7NO4/c10-4-3-6-1-2-8(11)7(5-6)9(12)13/h1-2,4-5,11H,3H2/p-1	2-nitro-4-(2-oxoethyl)phenolate	OXYOFULKSNCNRY-UHFFFAOYSA-M	[H]C(=O)Cc1ccc([O-])c(c1)[N+]([O-])=O	4-hydroxy-3-nitrophenylacetaldehyde	C8H6NO4	180.13750				pmid	18658270;	;formula	C8H6NO4
chebi:44387				L-2-aminopimelic acid		C7H13NO4	2-AMINOPIMELIC ACID	N[C@@H](CCCCC(O)=O)C(O)=O	InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)/t5-/m0/s1	175.18240	JUQLUIFNNFIIKC-YFKPBYRVSA-N	Apm	L-Apm	(S)-2-aminoheptanedioic acid	(2S)-2-aminoheptanedioic acid	L-alpha-aminopimelic acid		chebi:64305	chebi:83822		pdbechem	NPI;	;pmid	7171996	3079832;	;formula	C7H13NO4;	;reaxys	1724721
chebi:66281				TMC-89A		N-[(2R)-3-amino-2-methyl-3-oxopropanoyl]-L-threonyl-N-{1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl}-L-threoninamide	CC(C)CC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)C1(CO)CO1	InChI=1S/C21H36N4O9/c1-9(2)6-13(16(29)21(7-26)8-34-21)23-19(32)14(11(4)27)25-20(33)15(12(5)28)24-18(31)10(3)17(22)30/h9-15,26-28H,6-8H2,1-5H3,(H2,22,30)(H,23,32)(H,24,31)(H,25,33)/t10-,11-,12-,13?,14+,15+,21?/m1/s1	SCVCWUHUBWSKHS-CRHDNEEASA-N	488.53190	C21H36N4O9		chebi:32955	chebi:35779	chebi:15734	chebi:35681	chebi:17087		pmid	11099231;	;formula	C21H36N4O9
chebi:120464				2-[[2-(1-benzotriazolyl)-1-oxoethyl]-(3-pyridinyl)amino]-2-(4-chlorophenyl)-N-(2-methoxyethyl)acetamide		InChI=1S/C24H23ClN6O3/c1-34-14-13-27-24(33)23(17-8-10-18(25)11-9-17)31(19-5-4-12-26-15-19)22(32)16-30-21-7-3-2-6-20(21)28-29-30/h2-12,15,23H,13-14,16H2,1H3,(H,27,33)	478.932	COCCNC(=O)C(C1=CC=C(C=C1)Cl)N(C2=CN=CC=C2)C(=O)CN3C4=CC=CC=C4N=N3	C24H23ClN6O3	WAURPAZAKAXOIR-UHFFFAOYSA-N				lincs	LSM-31907;	;formula	C24H23ClN6O3
chebi:30261				1,3,5-triazinane-1,3,5-triol		ON1CN(O)CN(O)C1	InChI=1S/C3H9N3O3/c7-4-1-5(8)3-6(9)2-4/h7-9H,1-3H2	135.12198	C3H9N3O3	1,3,5-triazinane-1,3,5-triol	OQNZZNCBHGKBDH-UHFFFAOYSA-N				beilstein	107770;	;gmelin	601446;	;formula	C3H9N3O3
chebi:70591				(-)-8'-epi-aristoligone		UCHGPGXURWMCBZ-RRMDADRESA-N	InChI=1S/C22H26O5/c1-12-13(2)22(23)16-11-20(27-6)19(26-5)10-15(16)21(12)14-7-8-17(24-3)18(9-14)25-4/h7-13,21H,1-6H3/t12-,13+,21-/m1/s1	COc1ccc(cc1OC)[C@H]1[C@H](C)[C@H](C)C(=O)c2cc(OC)c(OC)cc12	C22H26O5	370.43880	(2S,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one				pmid	20961092;	;formula	C22H26O5
chebi:107419				3,4,5-trimethoxybenzoic acid [(3,5-dimethyl-4-oxo-1-cyclohexa-2,5-dienylidene)amino] ester		345.347	DTVHIFQMJDOHJN-UHFFFAOYSA-N	C18H19NO6	InChI=1S/C18H19NO6/c1-10-6-13(7-11(2)16(10)20)19-25-18(21)12-8-14(22-3)17(24-5)15(9-12)23-4/h6-9H,1-5H3	CC1=CC(=NOC(=O)C2=CC(=C(C(=C2)OC)OC)OC)C=C(C1=O)C		chebi:27115		lincs	LSM-18773;	;formula	C18H19NO6
chebi:44667				L-ornithinium(2+)		C5H14N2O2	L-ornithinediium	L-ornithine dication	InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2/t4-/m0/s1	ORNITHINE	134.17694	L-ornithinium(2+)	[NH3+]CCC[C@H]([NH3+])C(O)=O	AHLPHDHHMVZTML-BYPYZUCNSA-P	(1S)-1-carboxybutane-1,4-diaminium		chebi:46913		pdbechem	ORN_LFOH;	;gmelin	1068689;	;pmid	12297216;	;formula	C5H14N2O2
chebi:100747				N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-1,3-benzodioxole-5-carboxamide		RQZDEGSLOUOYBH-XKDCRVNJSA-N	C24H25FN4O5	468.478	C1C[C@H]([C@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=C3F)CO)NC(=O)C4=CC5=C(C=C4)OCO5	InChI=1S/C24H25FN4O5/c25-18-4-2-1-3-17(18)20-12-29(28-27-20)10-9-16-6-7-19(23(13-30)34-16)26-24(31)15-5-8-21-22(11-15)33-14-32-21/h1-5,8,11-12,16,19,23,30H,6-7,9-10,13-14H2,(H,26,31)/t16-,19+,23+/m0/s1				lincs	LSM-12121;	;formula	C24H25FN4O5
chebi:107699				N-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]acetamide		C16H18N2O5S	InChI=1S/C16H18N2O5S/c1-11(19)17-12-4-7-14(8-5-12)24(20,21)18-13-6-9-15(22-2)16(10-13)23-3/h4-10,18H,1-3H3,(H,17,19)	TYZQXUXJOMQTEB-UHFFFAOYSA-N	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C=C2)OC)OC	350.391		chebi:35358		lincs	LSM-19078;	;formula	C16H18N2O5S
chebi:101671				LSM-13034		InChI=1S/C33H37FN4O4/c1-21-17-38(22(2)19-39)32(40)31-30(27-11-7-8-12-28(27)37(31)4)26-10-6-5-9-23(26)20-42-29(21)18-36(3)33(41)35-25-15-13-24(34)14-16-25/h5-16,21-22,29,39H,17-20H2,1-4H3,(H,35,41)/t21-,22-,29-/m0/s1	C33H37FN4O4	HIWUQZOVKTUVHW-SYZUXVNWSA-N	572.671	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-13034;	;formula	C33H37FN4O4
chebi:68252				platencin A2 methyl ester		455.50030	methyl 2,4-dihydroxy-3-({3-[(2S,3S,4aR,8S,8aR)-3-hydroxy-8-methyl-10-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoate	InChI=1S/C25H29NO7/c1-13-11-25-9-6-19(29)24(2,18(25)10-15(13)17(28)12-25)8-7-20(30)26-21-16(27)5-4-14(22(21)31)23(32)33-3/h4-6,9,15,17-18,27-28,31H,1,7-8,10-12H2,2-3H3,(H,26,30)/t15-,17-,18-,24-,25+/m0/s1	[H][C@@]12C[C@@]3([H])[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)OC)c4O)C(=O)C=C[C@]3(C[C@@H]1O)CC2=C	C25H29NO7	AWKBYGDVFUXVBB-OUBSXGCGSA-N		chebi:37622	chebi:25248	chebi:3992		pmid	21214253;	;formula	C25H29NO7;	;reaxys	21394569
chebi:3568				cevimeline		(2R)-2'-methylspiro[4-azabicyclo[2.2.2]octane-2,5'-[1,3]oxathiolane]	cevimelinum	InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8?,10-/m1/s1	199.31412	WUTYZMFRCNBCHQ-LHIURRSHSA-N	CC1O[C@@]2(CS1)CN1CCC2CC1	C10H17NOS	Sni 2011	2-Methyspiro(1,3-oxathiolane-5,3)quinuclidine	cevimeline	(2R)-2'-methylspiro[4-quinuclidine -2,5'-[1,3]oxathiolane]	cevimelina				cas	107233-08-9;	;drugbank	DB00185;	;kegg	D00661	D07667;	;wikipedia	Cevimeline;	;formula	C10H17NOS
chebi:90553				1-dihexosyl-2,3-diacylglycerol		C5H5O5R3	1,2-diacyl-3-dihexosylglycerol	O(CC(COC(=O)*)OC(*)=O)*	145.090		chebi:90575		formula	C5H5O5R3
chebi:130632				LSM-42181		SCAIVNUIPZWANK-JLHGSKIFSA-N	C24H30FN3O5S	491.578	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)S(=O)(=O)C3=CC=C(C=C3)F)C)[C@@H](C)CO	InChI=1S/C24H30FN3O5S/c1-5-6-18-11-21-23(26-12-18)33-22(16(2)13-28(24(21)30)17(3)15-29)14-27(4)34(31,32)20-9-7-19(25)8-10-20/h5-12,16-17,22,29H,13-15H2,1-4H3/t16-,17+,22+/m1/s1		chebi:35358		lincs	LSM-42181;	;formula	C24H30FN3O5S
chebi:44061				2-[(1S)-1-aminoethyl]-1-carboxymethyl-5-hydroxy-4-methylimidazole		InChI=1S/C8H13N3O3/c1-4(9)7-10-5(2)8(14)11(7)3-6(12)13/h4,14H,3,9H2,1-2H3,(H,12,13)/t4-/m0/s1	199.20710	C8H13N3O3	{2-[(1S)-1-aminoethyl]-5-hydroxy-4-methyl-1H-imidazol-1-yl}acetic acid	C[C@H](N)c1nc(C)c(O)n1CC(O)=O	GYCBVEGTLQBIBF-BYPYZUCNSA-N		chebi:38307		pdbechem	MDO;	;formula	C8H13N3O3
chebi:106111				(2S,3R)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C27H36FN3O4/c1-18-14-31(19(2)17-32)27(33)24-12-22(21-5-4-6-23(28)11-21)13-29-26(24)35-25(18)16-30(3)15-20-7-9-34-10-8-20/h4-6,11-13,18-20,25,32H,7-10,14-17H2,1-3H3/t18-,19-,25-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@@H]1CN(C)CC4CCOCC4)[C@H](C)CO	C27H36FN3O4	IPGCYDACBMVSLM-MPCDZSKCSA-N	485.592				lincs	LSM-17472;	;formula	C27H36FN3O4
chebi:65910				4849F		240.25730	1,10-dimethoxybenzo[c]cinnoline	COc1cccc2nnc3cccc(OC)c3c12	InChI=1S/C14H12N2O2/c1-17-11-7-3-5-9-13(11)14-10(16-15-9)6-4-8-12(14)18-2/h3-8H,1-2H3	C14H12N2O2	DKHBOZGVMLZLLL-UHFFFAOYSA-N		chebi:35618		pmid	17551212;	;formula	C14H12N2O2
chebi:103423				1-[(2R,3S,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(3-fluorophenyl)urea		InChI=1S/C21H25ClFN3O5S/c22-14-3-1-6-18(11-14)32(29,30)24-10-9-17-7-8-19(20(13-27)31-17)26-21(28)25-16-5-2-4-15(23)12-16/h1-6,11-12,17,19-20,24,27H,7-10,13H2,(H2,25,26,28)/t17-,19+,20+/m1/s1	C1C[C@@H]([C@@H](O[C@H]1CCNS(=O)(=O)C2=CC(=CC=C2)Cl)CO)NC(=O)NC3=CC(=CC=C3)F	FXPAFMKRDBMTQM-HOJAQTOUSA-N	485.959	C21H25ClFN3O5S				lincs	LSM-14767;	;formula	C21H25ClFN3O5S
chebi:38048				alpha-hydroxyglycine		ZHWLPDIRXJCEJY-UHFFFAOYSA-N	C2H5NO3	InChI=1S/C2H5NO3/c3-1(4)2(5)6/h1,4H,3H2,(H,5,6)	2-hydroxyglycine	amino(hydroxy)acetic acid	aminohydroxyacetic acid	NC(O)C(O)=O	91.06604		chebi:24662		cas	4746-62-7;	;beilstein	1811706;	;reaxys	1811706;	;formula	C2H5NO3;	;pmid	1898062
chebi:132544				fatty acid 22:6		FA 22:6	45.017	C22H32O2	C(=O)(O)*	free fatty acid 22:6		chebi:35366		formula	C22H32O2
chebi:111069				1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C31H44N4O7	InChI=1S/C31H44N4O7/c1-20-16-35(21(2)18-36)30(37)25-14-23(32-31(38)33-24-10-12-27-28(15-24)41-19-40-27)9-11-26(25)42-22(3)8-6-7-13-39-29(20)17-34(4)5/h9-12,14-15,20-22,29,36H,6-8,13,16-19H2,1-5H3,(H2,32,33,38)/t20-,21+,22-,29-/m1/s1	584.705	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)C	BFYBBBSDVFDXJC-DJSJKVRESA-N		chebi:24995		lincs	LSM-22512;	;formula	C31H44N4O7
chebi:70428				Buxamine A		InChI=1S/C28H48N2/c1-19(29(6)7)22-15-17-28(5)24-12-11-23-20(18-21(24)14-16-27(22,28)4)10-13-25(30(8)9)26(23,2)3/h14,18-19,22-25H,10-13,15-17H2,1-9H3/t19-,22+,23+,24+,25-,27+,28-/m0/s1	412.69410	[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@]4([H])C(CC[C@H](N(C)C)C4(C)C)=CC3=CC[C@]12C)[C@H](C)N(C)C	C28H48N2	ZUILVKYUNYJWMV-JTRBZCFYSA-N				cas	36127-40-9;	;pmid	20954721;	;formula	C28H48N2
chebi:62069				phaseic acid anion		phaseate anion	InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/p-1/b5-4+,10-6-/t13-,14-,15+/m1/s1	(2Z,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoate	(7E,9Z)-(1R,5R,6S)-5,16-epoxy-6-hydroxy-3-oxo-5,6-dihydro-11-apo-beta-caroten-11-oate	279.30840	phaseate(1-)	CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)=C\\C([O-])=O	C15H19O5	IZGYIFFQBZWOLJ-UUZREKTLSA-M		chebi:35757		formula	C15H19O5
chebi:124610				4-(dimethylamino)-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		C36H48N4O5	616.791	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H](C)CO	PSLIAFXEJSBFAE-IYKVEEHISA-N	InChI=1S/C36H48N4O5/c1-26-22-40(27(2)25-41)36(43)21-29-20-30(37-35(42)12-9-19-38(3)4)15-18-33(29)45-34(26)24-39(5)23-28-13-16-32(17-14-28)44-31-10-7-6-8-11-31/h6-8,10-11,13-18,20,26-27,34,41H,9,12,19,21-25H2,1-5H3,(H,37,42)/t26-,27-,34+/m0/s1		chebi:35618		lincs	LSM-36052;	;formula	C36H48N4O5
chebi:127293				1-[(3aS,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone		428.524	RDRBRKCLJGPFFZ-LNBJVWSJSA-N	COC1=CC=CC(=C1)C2=CC3=C(C=C2)N[C@H]([C@H]4[C@@H]3N(CC4)C(=O)CC5=CC=CC=C5)CO	InChI=1S/C27H28N2O3/c1-32-21-9-5-8-19(15-21)20-10-11-24-23(16-20)27-22(25(17-30)28-24)12-13-29(27)26(31)14-18-6-3-2-4-7-18/h2-11,15-16,22,25,27-28,30H,12-14,17H2,1H3/t22-,25-,27-/m0/s1	C27H28N2O3				lincs	LSM-38853;	;formula	C27H28N2O3
chebi:67757				(-)-duryne D		InChI=1S/C34H54O2/c1-3-33(35)31-29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(36)4-2/h1-2,7,9,12,14,29-36H,5-6,8,10-11,13,15-28H2/b9-7-,14-12-,31-29+,32-30+/t33-,34-/m0/s1	(3R,4E,13Z,19Z,30E,32R)-tetratriaconta-4,13,19,30-tetraene-1,33-diyne-3,32-diol	494.79140	QTTDGOHJJYZQSI-USFWFSLGSA-N	O[C@H](\\C=C\\CCCCCCCCC\\C=C/CCCC\\C=C/CCCCCCC\\C=C\\[C@@H](O)C#C)C#C	C34H54O2		chebi:73477	chebi:59831	chebi:35681		pmid	21534590;	;formula	C34H54O2;	;reaxys	21556541
chebi:108388				6,7-dimethoxy-2-[(1H-1,2,4-triazol-5-ylthio)methyl]-1H-quinazolin-4-one		LZHQIMCBWDPRNV-UHFFFAOYSA-N	319.341	C13H13N5O3S	InChI=1S/C13H13N5O3S/c1-20-9-3-7-8(4-10(9)21-2)16-11(17-12(7)19)5-22-13-14-6-15-18-13/h3-4,6H,5H2,1-2H3,(H,14,15,18)(H,16,17,19)	COC1=C(C=C2C(=C1)C(=O)N=C(N2)CSC3=NC=NN3)OC				lincs	LSM-19764;	;formula	C13H13N5O3S
chebi:88018				alpha-mycolate type-2 (III)		(E)-Delta-(Z)-cyclopropyl-alpha-mycolate	(CH2)l.(CH2)n.(CH2)m.(CH2)p.C12H19O3	0.0		chebi:87903		pmid	22659327	12055308;	;formula	(CH2)l.(CH2)n.(CH2)m.(CH2)p.C12H19O3
chebi:97056				(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-14-[(4-methylphenyl)sulfonylamino]-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	C28H40N4O6S	AEHXNEHGWHBDEN-IPVFLDMMSA-N	InChI=1S/C28H40N4O6S/c1-18(2)29-28(34)32-15-20(4)26(37-7)16-31(6)27(33)24-14-22(10-13-25(24)38-17-21(32)5)30-39(35,36)23-11-8-19(3)9-12-23/h8-14,18,20-21,26,30H,15-17H2,1-7H3,(H,29,34)/t20-,21-,26-/m1/s1	560.708		chebi:24995		lincs	LSM-8435;	;formula	C28H40N4O6S
chebi:85120				polyanethol sulfonic acid macromolecule		polyanethole sulfonic acid macromolecule	(C9H10O4S)n	polyanethole sulfonic acid	polyanethol sulfonic acid				formula	(C9H10O4S)n
chebi:116888				2-[[2-(3,4-dimethylanilino)-2-oxoethyl]thio]acetamide		252.334	AKHAZTNCFSWKCN-UHFFFAOYSA-N	CC1=C(C=C(C=C1)NC(=O)CSCC(=O)N)C	InChI=1S/C12H16N2O2S/c1-8-3-4-10(5-9(8)2)14-12(16)7-17-6-11(13)15/h3-5H,6-7H2,1-2H3,(H2,13,15)(H,14,16)	C12H16N2O2S		chebi:13248		lincs	LSM-28339;	;formula	C12H16N2O2S
chebi:24490				hemediol-L-aspartate ester-L-glutamate ester-L-methionine sulfonium		13-[(S)-(4-amino-4-carboxy)butanoyloxymethyl]-3-[(S)-(3-amino-3-carboxy)propanoyloxymethyl]-12-[(S)-(3-amino-3-carboxy)propylsulfoniumethyl]-7-ethenyl-8,17-dimethyl-21H,23H-porphine-2,18-bis(2-carboxyethyl)-N21,N22,N23,N24]-ferrate	myeloperoxidase heme cofactor	hemediol-L-aspartate ester-L-glutamate ester-L-methionine sulfonium		chebi:33308		
chebi:81679				7,9,12-Decaketide intermediate 4		467.46600	CCC(=O)CC(=O)CC(=O)CC(=O)C1C(=O)CC(=O)CC1(O)CC(=O)CC(=O)CC(=O)S[*]	C21H23O10S				kegg	C18333;	;formula	C21H23O10S
chebi:84798				1,2-di-(9E-hexadecenoyl)-sn-glycero-3-phosphocholine		(2R)-2,3-bis[(9E)-hexadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	PC(16:1/16:1)	GPWHCUUIQMGELX-SGZUMCNSSA-N	C40H76NO8P	PC(16:1(9E)/16:1(9E))	730.00710	CCCCCC\\C=C\\CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C\\CCCCCC	InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,38H,6-15,20-37H2,1-5H3/b18-16+,19-17+/t38-/m1/s1		chebi:66848		formula	C40H76NO8P;	;lipid_maps_instance	LMGP01010682
chebi:77435				13-methyltetradecan-1-ol		C15H32O	CC(C)CCCCCCCCCCCCO	InChI=1S/C15H32O/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16/h15-16H,3-14H2,1-2H3	13-methyltetradecanol	FDAZSZUYCOPJED-UHFFFAOYSA-N	228.41400	isopentadecan-1-ol	13-methyltetradecan-1-ol	isopentadecanol		chebi:77396	chebi:78134		cas	58524-92-8;	;reaxys	1700724;	;formula	C15H32O
chebi:5125				Fluphenazine enanthate		LRWSFOSWNAQHHW-UHFFFAOYSA-N	Prolixin enanthate	C29H38F3N3O2S	CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1	InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3	Fluphenazine enanthate	549.693				cas	2746-81-8;	;kegg	D00792	C07955;	;formula	C29H38F3N3O2S
chebi:68825				N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate		1155.50730	C65H108N2O11P2	2,4-diacetamido-2,4,6-trideoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-glucopyranose	InChI=1S/C65H108N2O11P2/c1-48(2)26-16-27-49(3)28-17-29-50(4)30-18-31-51(5)32-19-33-52(6)34-20-35-53(7)36-21-37-54(8)38-22-39-55(9)40-23-41-56(10)42-24-43-57(11)44-25-45-58(12)46-47-75-79(71,72)78-80(73,74)77-65-63(67-61(15)69)64(70)62(59(13)76-65)66-60(14)68/h26,28,30,32,34,36,38,40,42,44,46,59,62-65,70H,16-25,27,29,31,33,35,37,39,41,43,45,47H2,1-15H3,(H,66,68)(H,67,69)(H,71,72)(H,73,74)/b49-28+,50-30+,51-32+,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-,58-46-/t59-,62-,63-,64+,65-/m1/s1	IUPUBECBZWCNJL-DBXODTDNSA-N	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O		chebi:26185		pmid	16618123;	;formula	C65H108N2O11P2;	;reaxys	10416315
chebi:99713				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		InChI=1S/C20H28N2O6/c1-3-6-21-18(24)9-13-8-15-14-7-12(22-19(25)11-26-2)4-5-16(14)28-20(15)17(10-23)27-13/h4-5,7,13,15,17,20,23H,3,6,8-11H2,1-2H3,(H,21,24)(H,22,25)/t13-,15-,17+,20+/m1/s1	392.447	CCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)COC	C20H28N2O6	ZWJVDCAUIXXXGX-HMPASCQOSA-N				lincs	LSM-11092;	;formula	C20H28N2O6
chebi:61221				penicilloate anion		penicilloate anions		chebi:35693		formula	
chebi:53527				alpha-tritiated thymidine		(methyl-(3)H1)thymidine	C10H13TN2O5	IQFYYKKMVGJFEH-ZEIUMXODSA-N	thymidine-Methyl-t	Tritiated methyl thymidine	Thymidine-methyl-T	[3H]Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	244.23670	InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1/i1T		chebi:53526		cas	1148-63-6;	;beilstein	686301;	;formula	C10H13TN2O5
chebi:77087				O-hexadecanedioyl-L-carnitine(1-)		UNHCPLSWMNPZTD-HXUWFJFHSA-M	C23H42NO6	16-{[(2R)-1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy}-16-oxohexadecanoate	428.58320	InChI=1S/C23H43NO6/c1-24(2,3)19-20(18-22(27)28)30-23(29)17-15-13-11-9-7-5-4-6-8-10-12-14-16-21(25)26/h20H,4-19H2,1-3H3,(H-,25,26,27,28)/p-1/t20-/m1/s1	O-hexadecanedioyl-L-carnitine	O-DC16:0-L-carnitine(1-)	C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCCCCCCCCCCC([O-])=O		chebi:35695		formula	C23H42NO6
chebi:32167		chebi:26832		1,2-diacyl-3-(alpha-D-6-sulfoquinovosyl)-sn-glycerol		1,2-di-O-acyl-3-O-(6-deoxy-6-sulfo-alpha-D-glucopyranosyl)-sn-glycerol	1,2-diacyl-3-(6-deoxy-6-sulfo-alpha-D-glucopyranosyl)-sn-glycerol	1,2-Diacyl-3-(6-sulfo-alpha-D-quinovosyl)-sn-glycerol	sulfoquinovosyldiacylglycerols	372.304	SQDG	Sulfoquinovosyldiacylglycerol	C11H16O12SR2	[C@H]1(O)[C@@H](OC[C@@H](COC(*)=O)OC(*)=O)O[C@H](CS(O)(=O)=O)[C@H]([C@@H]1O)O				kegg	C13508;	;formula	C11H16O12SR2
chebi:110209				2-[(1R,3S,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		C28H35N3O6	WDVMFXWGGYMVKP-BBVYRSAVSA-N	InChI=1S/C28H35N3O6/c1-35-20-9-6-17(7-10-20)15-29-26(33)14-21-13-23-22-12-19(31-28(34)30-18-4-2-3-5-18)8-11-24(22)37-27(23)25(16-32)36-21/h6-12,18,21,23,25,27,32H,2-5,13-16H2,1H3,(H,29,33)(H2,30,31,34)/t21-,23+,25+,27-/m0/s1	509.595	COC1=CC=C(C=C1)CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5				lincs	LSM-21658;	;formula	C28H35N3O6
chebi:82948				1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)		C41H80O16P2	891.01180	InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/t33?,36-,37-,38+,39+,40+,41-/m0/s1	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	SZPQTEWIRPXBTC-ABBDTXMNSA-N	3-[(hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propane-1,2-diyl dihexadecanoate		chebi:26034		formula	C41H80O16P2
chebi:57873				(S)-reticulinium(1+)		C19H24NO4	(S)-reticuline	(S)-reticulinium cation	BHLYRWXGMIUIHG-HNNXBMFYSA-O	330.39820	(1S)-7-hydroxy-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium	COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O	InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m0/s1				formula	C19H24NO4
chebi:84381				chondramide B		681.21800	CO[C@H]1[C@@H](NC(=O)[C@@H](Cc2c(Cl)[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\\C(C)=C\\[C@@H](C)[C@@H](C)OC1=O)c1ccc(O)cc1	(3S,4S,7R,10S,13S,15E,17R,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone	SRZJEPUYAKAFIE-KCQCJHCESA-N	InChI=1S/C36H45ClN4O7/c1-19-16-20(2)23(5)48-36(46)31(47-7)30(24-12-14-25(42)15-13-24)40-34(44)29(18-27-26-10-8-9-11-28(26)39-32(27)37)41(6)35(45)22(4)38-33(43)21(3)17-19/h8-16,20-23,29-31,39,42H,17-18H2,1-7H3,(H,38,43)(H,40,44)/b19-16+/t20-,21+,22+,23-,29-,30+,31+/m1/s1	C36H45ClN4O7		chebi:84384		pmid	8557566;	;formula	C36H45ClN4O7;	;reaxys	7404961	22176312
chebi:122166				LSM-33609		421.379	TTXFRXHXLOPRKT-UHFFFAOYSA-N	InChI=1S/C22H16FN3O5/c23-10-1-3-14(17(7-10)26(29)30)18-6-2-11(31-18)9-24-25-21(27)19-12-4-5-13(16-8-15(12)16)20(19)22(25)28/h1-7,9,12-13,15-16,19-20H,8H2	C1C2C1C3C=CC2C4C3C(=O)N(C4=O)N=CC5=CC=C(O5)C6=C(C=C(C=C6)F)[N+](=O)[O-]	C22H16FN3O5				lincs	LSM-33609;	;formula	C22H16FN3O5
chebi:69966				Metasequirin F		(3S,4R,5S)-5-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxyphenyl)oxolan-3-ol	[H][C@@]1(OC[C@@H](O)[C@H]1c1ccc(O)cc1)[C@H](O)c1ccc(O)c(OC)c1	InChI=1S/C18H20O6/c1-23-15-8-11(4-7-13(15)20)17(22)18-16(14(21)9-24-18)10-2-5-12(19)6-3-10/h2-8,14,16-22H,9H2,1H3/t14-,16-,17-,18+/m1/s1	(1R)-2,5-Anhydro-3-deoxy-1-C-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxyphenyl)-D-arabinitol	332.34780	C18H20O6	QRAWLYDCXXTJQC-DDBAPUKQSA-N		chebi:51683		pmid	21226514;	;formula	C18H20O6
chebi:70798				15-methylhexadecasphing-4-enine		InChI=1S/C17H35NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h11,13,15-17,19-20H,3-10,12,14,18H2,1-2H3/b13-11+/t16-,17+/m0/s1	C17H35NO2	(2S,3R,4E)-2-amino-15-methylhexadec-4-ene-1,3-diol	15-methylhexadecasphing-4E-enine	285.46530	15-methyl-hexadecasphingosine	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO	LZKPPSAEINBHRP-KORIGIIASA-N	iso (4E,15-methyl-d16:1) sphingosine		chebi:22501		pmid	7651085;	;reaxys	8223349;	;formula	C17H35NO2;	;lipid_maps_instance	LMSP01080005
chebi:131853				(R)-fotemustine		InChI=1S/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14)/t8-/m1/s1	315.691	C(N[C@H](P(=O)(OCC)OCC)C)(N(N=O)CCCl)=O	diethyl [(1R)-1-{[(2-chloroethyl)(nitroso)carbamoyl]amino}ethyl]phosphonate	C9H19ClN3O5P	YAKWPXVTIGTRJH-MRVPVSSYSA-N		chebi:131852		formula	C9H19ClN3O5P
chebi:107549				3-(trifluoromethyl)benzoic acid [[amino(2-pyrazinyl)methylidene]amino] ester		InChI=1S/C13H9F3N4O2/c14-13(15,16)9-3-1-2-8(6-9)12(21)22-20-11(17)10-7-18-4-5-19-10/h1-7H,(H2,17,20)	C13H9F3N4O2	310.232	C1=CC(=CC(=C1)C(F)(F)F)C(=O)ON=C(C2=NC=CN=C2)N	ZPJIDLNAMTUWIW-UHFFFAOYSA-N				lincs	LSM-18905;	;formula	C13H9F3N4O2
chebi:82424				Chrysoidine		248.71100	MCTQNEBFZMBRSQ-GEEYTBSJSA-N	C12H13ClN4	InChI=1S/C12H12N4.ClH/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10;/h1-8H,13-14H2;1H/b16-15+;	Cl.Nc1ccc(c(N)c1)\\N=N\\c1ccccc1				cas	532-82-1;	;kegg	C19369;	;formula	C12H13ClN4
chebi:81019				(25S)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA		C48H80N7O19P3S	SBYLHTNKEWSLBA-MTRSIWAXSA-N	InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27+,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40?,44-,47+,48-/m1/s1	C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	1184.17100				kegg	C17346;	;formula	C48H80N7O19P3S
chebi:127671				(5S,8S)-8-[(4-methoxyphenyl)methyl]-5-(phenylmethyl)-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		420.505	C24H28N4O3	COC1=CC=C(C=C1)C[C@@H]2CCC3=CN=NN3COC[C@@H](NC2=O)CC4=CC=CC=C4	InChI=1S/C24H28N4O3/c1-30-23-11-7-19(8-12-23)13-20-9-10-22-15-25-27-28(22)17-31-16-21(26-24(20)29)14-18-5-3-2-4-6-18/h2-8,11-12,15,20-21H,9-10,13-14,16-17H2,1H3,(H,26,29)/t20-,21-/m0/s1	ZTXIXZGWFUPFTL-SFTDATJTSA-N		chebi:51683		lincs	LSM-39228;	;formula	C24H28N4O3
chebi:48584				ADP-D-ribose 1''-phosphate		639.29584	Appr1p	InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1	ADP-ribose 1''-phosphate	C15H24N5O17P3	CUNFRFHBHMFVPH-KEOHHSTQSA-N	adenosine 5'-[3-(1-O-phosphono-alpha-D-ribofuranos-5-O-yl) dihydrogen diphosphate]	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O				formula	C15H24N5O17P3
chebi:111225				3-[[[4-(phenylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]thio]methyl]-1,2,3-benzotriazin-4-one		JAJRLWYJKXCGAY-UHFFFAOYSA-N	InChI=1S/C21H16N6OS2/c28-20-16-9-4-5-10-17(16)22-25-27(20)14-30-21-24-23-19(18-11-6-12-29-18)26(21)13-15-7-2-1-3-8-15/h1-12H,13-14H2	C21H16N6OS2	432.524	C1=CC=C(C=C1)CN2C(=NN=C2SCN3C(=O)C4=CC=CC=C4N=N3)C5=CC=CS5				lincs	LSM-22681;	;formula	C21H16N6OS2
chebi:47876		chebi:43886	chebi:20609	chebi:2090		5-methyl-2'-deoxycytidine		5-Methyl-2'-deoxycytidine	2'-deoxy-5-methylcytidine	5-METHYL-2'-DEOXYCYTIDINE	C10H15N3O4	241.24392	5-methyldeoxycytidine	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N	LUCHPKXVUGJYGU-XLPZGREQSA-N	InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1		chebi:15698		cas	838-07-3;	;beilstein	24189;	;pdbechem	MCY;	;kegg	C03592;	;formula	C10H15N3O4	241.24392
chebi:3749		chebi:355347		clofazimine		CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc2cc1Nc1ccc(Cl)cc1	clofazimina	3-(p-chloranilino)-10-(p-chlorphenyl)-2,10-dihydro-2-(isopropylimino)-phenazin	(4-Chloro-phenyl)-[5-(4-chloro-phenyl)-3-isopropylimino-3,5-dihydro-phenazin-2-yl]-amine	clofazimine	3-(p-chloranilino)-10-(p-chlorophenyl)-2,10-dihydro-2-(isopropylimino)-phenazine	WDQPAMHFFCXSNU-UHFFFAOYSA-N	N,5-bis(4-chlorophenyl)-3-(isopropylimino)-3,5-dihydrophenazin-2-amine	473.39600	InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3	clofaziminum	N,5-bis(4-chlorophenyl)-3-(propan-2-ylimino)-3,5-dihydrophenazin-2-amine	C27H22Cl2N4				beilstein	8168151;	;lincs	LSM-5669;	;kegg	D00278	C06915;	;formula	473.39600	C27H22Cl2N4;	;patent	US2948726;	;cas	2030-63-9;	;drugbank	DB00845;	;pmid	3279207	17210775
chebi:118270				2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]acetic acid methyl ester		C17H21F3N2O5	HFDKIVHAHGCNSH-HZSPNIEDSA-N	COC(=O)C[C@H]1CC[C@@H]([C@H](O1)CO)NC(=O)NC2=CC=C(C=C2)C(F)(F)F	390.355	InChI=1S/C17H21F3N2O5/c1-26-15(24)8-12-6-7-13(14(9-23)27-12)22-16(25)21-11-4-2-10(3-5-11)17(18,19)20/h2-5,12-14,23H,6-9H2,1H3,(H2,21,22,25)/t12-,13+,14-/m1/s1				lincs	LSM-29719;	;formula	C17H21F3N2O5
chebi:49166				6-((18)F)fluoro-L-dopa		L-6-((18)F)fluoro-DOPA	fluorodopa F18	2-((18)F)fluoro-5-hydroxy-L-tyrosine	(2S)-2-amino-3-[2-((18)F)fluoro-4,5-dihydroxyphenyl]propanoic acid	6-((18)F)fluoro-L-DOPA	N[C@@H](Cc1cc(O)c(O)cc1[18F])C(O)=O	((18)F)FDOPA	214.18098	InChI=1S/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1/i10-1	fluorodopa ((18)F)	fluorine-18-fluoro-L-DOPA	C9H10FNO4	PAXWQORCRCBOCU-RPDRGXCHSA-N	6-((18)F)fluoro-3,4-dihydroxy-L-phenylalanine	2-(fluoro-(18)F)-5-hydroxy-L-tyrosine	3-(2-fluoro-(18)F-4,5-dihydroxyphenyl)-L-alanine	6-((18)F)fluoro-L-dopa		chebi:49163		cas	92812-82-3;	;beilstein	7254224;	;formula	C9H10FNO4
chebi:114528				3-[2-(4-chlorophenyl)-4-thiazolyl]-4-ethyl-1H-1,2,4-triazole-5-thione		GAVRWJHZBWTYKE-UHFFFAOYSA-N	InChI=1S/C13H11ClN4S2/c1-2-18-11(16-17-13(18)19)10-7-20-12(15-10)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H,17,19)	322.839	C13H11ClN4S2	CCN1C(=NNC1=S)C2=CSC(=N2)C3=CC=C(C=C3)Cl				lincs	LSM-25989;	;formula	C13H11ClN4S2
chebi:62481				(3E)-3,4-didehydrorhodopin		(4E,6E,8S,10E,12E,14E,16E,18E,20Z,22Z,24Z,26Z)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol	(3E)-3,4-didehydrorhodopin	(3E)-3,4-didehydro-1,2-dihydro-psi,psi-caroten-1-ol	552.87200	C40H56O	CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\CC(C)(C)O	3,4-Didehydrorhodopin	all-trans-3,4-didehydrorhodopin	InChI=1S/C40H56O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-21,23-31,41H,13,22,32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+	(3E)-3,4-dehydrorhodopin	1-hydroxy-3,4-didehydro-1,2-dihydrolycopene	3,4-dehydrorhodopin	all-trans-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol	YNXUITAACINYQG-VWQKURAKSA-N	(3E)-3,4-didehydro-1,2-dihydro-1-hydroxy-psi,psi-carotene		chebi:26878		metacyc	CPD-12611;	;kegg	C15874;	;pmid	10880364	15251462;	;formula	C40H56O;	;reaxys	2024274
chebi:86496				acetyl-L-ornithine		OC(=O)[C@H](CCCN[*])N[*]	C7H14N2O3	acetylornithines	acetylornithine	174.19774		chebi:21545		formula	C7H14N2O3
chebi:99121				(2R,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile		MYJKJHLNWUIKMG-HBMCJLEFSA-N	359.422	C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4=CC=CC=N4)CO	InChI=1S/C22H21N3O2/c23-13-19-21(17-10-8-16(9-11-17)15-5-1-2-6-15)20(14-26)25(19)22(27)18-7-3-4-12-24-18/h3-5,7-12,19-21,26H,1-2,6,14H2/t19-,20+,21-/m0/s1	C22H21N3O2				lincs	LSM-10500;	;formula	C22H21N3O2
chebi:16680		chebi:8945	chebi:12741	chebi:12759	chebi:45495	chebi:12761	chebi:22034		S-adenosyl-L-homocysteine		AdoHcy	S-(5'-deoxyadenosin-5'-yl)-L-homocysteine	N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O	S-Adenosylhomocysteine	384.41204	InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1	Adenosyl-L-homocysteine	adenosylhomocysteine	SAH	ZJUKTBDSGOFHSH-WFMPWKQPSA-N	S-Adenosyl-L-homocysteine	(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid	S-(5'-adenosyl)-L-homocysteine	C14H20N6O5S	2-S-adenosyl-L-homocysteine	S-ADENOSYL-L-HOMOCYSTEINE	S-[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl]-L-homocysteine		chebi:16385	chebi:22260	chebi:24610		wikipedia	S-Adenosyl-L-homocysteine;	;pdbechem	SAH;	;kegg	C00021;	;formula	C14H20N6O5S;	;cas	979-92-0;	;metacyc	ADENOSYL-HOMO-CYS;	;knapsack	C00007230;	;pmid	17300772	15542683	16423634	22455498	17439666	19249293	16197315	17044778	17172447	16253211	15026045	21837278	11746687	11997462	16197293	11700066	22225784	12767735	19357721	18976670	16109423	15645450	16519522	11961214	15057524	17726531;	;beilstein	99188;	;hmdb	HMDB00939;	;gmelin	692100;	;drugbank	DB01752;	;reaxys	99188
chebi:32228				Tinoridine hydrochloride		Tinoridine hydrochloride	C17H20N2O2S.HCl				cas	25913-34-2;	;kegg	D01484;	;formula	C17H20N2O2S.HCl
chebi:48598				1-(2-oxo-2-phenylethyl)tetrahydrothiophenium		O=C(C[S+]1CCCC1)c1ccccc1	InChI=1S/C12H15OS/c13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2/q+1	207.31290	C12H15OS	VMMIZNKPCLNGSS-UHFFFAOYSA-N	1-(2-oxo-2-phenylethyl)tetrahydrothiophenium				beilstein	1427839;	;formula	C12H15OS
chebi:32131				Simfibrate		C23H26Cl2O6	Simfibrate				cas	14929-11-4;	;kegg	D01212;	;formula	C23H26Cl2O6
chebi:79825				3-Hydroxy-1-methylestra-1,3,5(10)-trien-17-one		Cc1cc(O)cc2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3c12	284.39270	1-Methylestrone	C19H24O2	AIBFRTWVQFOKIS-DRMAHVMPSA-N	InChI=1S/C19H24O2/c1-11-9-13(20)10-12-3-4-14-15(18(11)12)7-8-19(2)16(14)5-6-17(19)21/h9-10,14-16,20H,3-8H2,1-2H3/t14-,15+,16+,19+/m1/s1				kegg	C15323;	;formula	C19H24O2
chebi:52250				quinine sulfate		746.91200	InChI=1S/2C20H24N2O2.H2O4S/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4)/t2*13-,14-,19-,20+;/m00./s1	Quinine bisulfate	Quinine hydrogen sulfate	RONWGALEIBILOG-VMJVVOMYSA-N	Quinine sulfate (2:1)	Quinine sulfate anhydrous	[H+].[H+].[O-]S([O-])(=O)=O.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12	bis[(8alpha,9R)-6'-methoxycinchonan-9-ol] sulfate	C40H50N4O8S				cas	804-63-7;	;drugbank	DB00468;	;beilstein	3582804;	;reaxys	3582804;	;formula	C40H50N4O8S
chebi:88233				epoxypheophorbide a(1-)		C=12NC3(C(C4=NC(=CC=5NC=6C(=C7[NH+]=C(C1)[C@H]([C@@H]7CCC([O-])=O)C)[C-](C(C6C5C)=O)C(=O)OC)C(=C4C)CC)O3)C(=C2C)C=C	C35H35N4O6	607.677	InChI=1S/C35H35N4O6/c1-8-18-15(4)29-33-35(45-33)20(9-2)16(5)23(39-35)12-21-14(3)19(10-11-25(40)41)30(36-21)27-28(34(43)44-7)32(42)26-17(6)22(37-31(26)27)13-24(18)38-29/h9,12-14,19,33,37,39H,2,8,10-11H2,1,3-7H3,(H,40,41)/q-1/b23-12-,24-13-,30-27-/t14-,19-,33?,35?/m0/s1	3-[(3S,4S)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3,4,20,21,23,25-hexahydro-11H-phorbin-26-ium-21-id-3-yl]propanoate	epoxypheophorbide a	ZMTPZDVBGYNPLZ-YGOWEZGDSA-N				metacyc	CPD-18666;	;formula	C35H35N4O6
chebi:28185		chebi:24950	chebi:6108		kanamycin C		WZDRWYJKESFZMB-FQSMHNGLSA-N	Kanamycin C	InChI=1S/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1	484.49880	N[C@H]1C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N	C18H36N4O11	(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside				cas	2280-32-2;	;pdbechem	KNC;	;kegg	C01823;	;formula	C18H36N4O11;	;beilstein	61645;	;metacyc	CPD-4823;	;knapsack	C00018690
chebi:84236				2-methylbutan-2-amine		2-methylbutan-2-amine	1,1-dimethyl-n-propylamine	GELMWIVBBPAMIO-UHFFFAOYSA-N	InChI=1S/C5H13N/c1-4-5(2,3)6/h4,6H2,1-3H3	87.16340	C5H13N	2-amino-2-methylbutane	CCC(C)(C)N	1,1-dimethyl-1-propylamine		chebi:17062		cas	594-39-8;	;pmid	25518943;	;formula	C5H13N;	;reaxys	1730949
chebi:109450				1-[4-(4-hydroxyphenyl)-1-piperazinyl]-3-thiophen-2-yl-2-propen-1-one		InChI=1S/C17H18N2O2S/c20-15-5-3-14(4-6-15)18-9-11-19(12-10-18)17(21)8-7-16-2-1-13-22-16/h1-8,13,20H,9-12H2	C17H18N2O2S	BFSPAPKTIGPYOV-UHFFFAOYSA-N	C1CN(CCN1C2=CC=C(C=C2)O)C(=O)C=CC3=CC=CS3	314.404				lincs	LSM-20848;	;formula	C17H18N2O2S
chebi:61225				succinylcholine chloride dihydrate		succinylcholine chloride 2H2O	suxamethonium chloride dihydrate	397.33600	FFSBEIRFVXGRPR-UHFFFAOYSA-L	InChI=1S/C14H30N2O4.2ClH.2H2O/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;;;/h7-12H2,1-6H3;2*1H;2*1H2/q+2;;;;/p-2	succinyldicholine dichloride dihydrate	2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(N,N,N-trimethylethanaminium) chloride--water (1/2)	O.O.[Cl-].[Cl-].C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C	suxamethonium chloride 2H2O	C14H34Cl2N2O6	succinylcholine dichloride dihydrate				formula	C14H34Cl2N2O6
chebi:92168				3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one		JBJYTZXCZDNOJW-UHFFFAOYSA-N	C18H17NO4	COC1=CC(=C(C(=C1)OC)C=C2C3=CC=CC=C3NC2=O)OC	InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)	311.333				lincs	LSM-2197;	;formula	C18H17NO4
chebi:59613				4'-hydroxydiclofenac		4'-OH DCF	KGVXVPRLBMWZLG-UHFFFAOYSA-N	4'-hydroxy diclofenac	OC(=O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl	{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}acetic acid	(o-(2,6-Dichloro-4-hydroxyanilino)phenyl)acetic acid	312.14800	C14H11Cl2NO3	InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)		chebi:23697	chebi:25384		beilstein	4198042;	;cas	64118-84-9;	;pmid	2118185	9862754	9226412	15265128	10709153	15455182	14609740	10027798	15139759	10807502	12966366	18548238	17123753;	;formula	C14H11Cl2NO3;	;reaxys	4198042
chebi:81171				Chikusetsusaponin Ia		CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)C(C)(C)C3CCC21C	InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,49)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(37(3,4)26(38)12-17-39(27,40)6)53-36-34(48)32(46)31(45)25(52-36)20-51-35-33(47)30(44)24(43)19-50-35/h10,22-36,42-49H,9,11-20H2,1-8H3	DGSOBIYFLJXVQZ-UHFFFAOYSA-N	754.98730	C41H70O12				kegg	C17544;	;formula	C41H70O12
chebi:93036				4-[6-(diaminomethylideneamino)-1-oxohexoxy]benzoic acid ethyl ester		CCOC(=O)C1=CC=C(C=C1)OC(=O)CCCCCN=C(N)N	C16H23N3O4	YKGYIDJEEQRWQH-UHFFFAOYSA-N	InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)	321.372		chebi:36054		lincs	LSM-3314;	;formula	C16H23N3O4
chebi:127869				1-[(2S,3S)-6-benzoyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-2-methoxyethanone		C22H24N2O4	MDIOVYPAGZVSIS-QUCCMNQESA-N	380.438	InChI=1S/C22H24N2O4/c1-28-13-19(26)24-18(12-25)20(16-8-4-2-5-9-16)22(24)14-23(15-22)21(27)17-10-6-3-7-11-17/h2-11,18,20,25H,12-15H2,1H3/t18-,20+/m1/s1	COCC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3=CC=CC=C3)C4=CC=CC=C4)CO				lincs	LSM-39425;	;formula	C22H24N2O4
chebi:81995				Propylmalonyl-CoA		895.66000	KIJUWBPJFSIWKM-PCLZRLGGSA-N	C27H44N7O19P3S	CCCC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C27H44N7O19P3S/c1-4-5-14(25(39)40)26(41)57-9-8-29-16(35)6-7-30-23(38)20(37)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-19(52-54(42,43)44)18(36)24(51-15)34-13-33-17-21(28)31-12-32-22(17)34/h12-15,18-20,24,36-37H,4-11H2,1-3H3,(H,29,35)(H,30,38)(H,39,40)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t14?,15-,18-,19-,20?,24-/m1/s1				kegg	C18834;	;formula	C27H44N7O19P3S
chebi:80694				Thyroglobulin dehydroalanine		C4H4N2O2	[*]NC(=O)C(=C)NC([*])=O	Thyroglobulin aminoacrylate	112.08680				kegg	C16734;	;formula	C4H4N2O2
chebi:110216				2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		InChI=1S/C23H27FN2O4/c1-26(2)15-7-8-20-17(9-15)18-10-16(29-21(13-27)23(18)30-20)11-22(28)25-12-14-5-3-4-6-19(14)24/h3-9,16,18,21,23,27H,10-13H2,1-2H3,(H,25,28)/t16-,18-,21+,23+/m0/s1	414.471	XQYKWCFSNBOVNA-JOXJFCDYSA-N	C23H27FN2O4	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=C4F				lincs	LSM-21665;	;formula	C23H27FN2O4
chebi:78724				S. flexneri serotype 1a O-polysaccharide (O factor 9-negative)		[2)-alpha-L-Rha(III)-(1->2)-alpha-L-Rha(II)-(1->3)-alpha-L-Rha(I)-(1->3)-[alpha-D-Glc-(1->4)]-beta-D-GlcNAc-(1->]n	0.0	(C32H53NO22)nH2O	[2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-[alpha-D-Glcp-(1->4)]-beta-D-GlcpNAc-(1->]n				pmid	24671799;	;formula	(C32H53NO22)nH2O
chebi:68380				11alpha-hydroxyasiatic acid		C30H48O6	(2alpha,3beta,11alpha)-2,3,11,23-tetrahydroxyurs-12-en-28-oic acid	[H][C@@]12CC[C@]3(C)[C@]([H])([C@H](O)C=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)[C@@]2(C)CO	InChI=1S/C30H48O6/c1-16-7-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)13-19(32)23-26(3)14-20(33)24(34)27(4,15-31)21(26)8-9-29(23,28)6/h13,16-17,19-24,31-34H,7-12,14-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26+,27+,28-,29-,30+/m1/s1	504.69850	FFPKNVKIBUBHMY-CCEBUSCFSA-N		chebi:35868		reaxys	21306691;	;formula	C30H48O6;	;pmid	21288041
chebi:114642				2-[(5-amino-1H-1,2,4-triazol-3-yl)thio]-N-(2-bromo-4-nitrophenyl)acetamide		C10H9BrN6O3S	CUPCYHDBGNZNNE-UHFFFAOYSA-N	C1=CC(=C(C=C1[N+](=O)[O-])Br)NC(=O)CSC2=NNC(=N2)N	InChI=1S/C10H9BrN6O3S/c11-6-3-5(17(19)20)1-2-7(6)13-8(18)4-21-10-14-9(12)15-16-10/h1-3H,4H2,(H,13,18)(H3,12,14,15,16)	373.187				lincs	LSM-26104;	;formula	C10H9BrN6O3S
chebi:38663				ethion		384.48010	S,S'-Methylene bis(O,O-diethyl phosphorodithioate)	Bis(S-(diethoxyphosphinothioyl)mercapto)methane	O,O,O',O'-Tetraethyl S,S'-methylenebis(phosphorodithioate)	O,O,O',O'-tetraethyl S,S'-methanediyl bis(dithiophosphate)	RIZMRRKBZQXFOY-UHFFFAOYSA-N	C9H22O4P2S4	InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3	O,O,O',O'-tetraethyl S,S'-methanediyl bis(phosphorodithioate)	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC				wikipedia	Ethion;	;beilstein	1804530;	;kegg	C18725;	;formula	C9H22O4P2S4;	;cas	563-12-2;	;pmid	24398360	24401442	23127602	21560835	21366965;	;reaxys	1804530
chebi:103427				1-[(4R,7R,8S)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		FNBLPFIHIJQMKK-PMAPCBKXSA-N	C26H40N4O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCC3	InChI=1S/C26H40N4O5/c1-16(2)27-26(33)28-20-10-11-22-21(12-20)25(32)29(5)14-23(34-6)17(3)13-30(18(4)15-35-22)24(31)19-8-7-9-19/h10-12,16-19,23H,7-9,13-15H2,1-6H3,(H2,27,28,33)/t17-,18-,23-/m1/s1	488.621		chebi:24995		lincs	LSM-14771;	;formula	C26H40N4O5
chebi:31519				dothiepin hydrochloride		dothiepin hydrochloride	dosulepin hydrochloride	331.90342	3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine hydrochloride	[Cl-].[H]C(CC[N+]([H])(C)C)=C1c2ccccc2CSc2ccccc12	Prothiaden	XUPZAARQDNSRJB-UHFFFAOYSA-N	C19H22NS.Cl	InChI=1S/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H	dosulepin chloride	C19H22ClNS				beilstein	4339832;	;cas	897-15-4;	;kegg	D01546;	;formula	C19H22NS.Cl	C19H22ClNS
chebi:79081				cyclic 2,3-bisphospho-D-glycerate(3-)		InChI=1S/C3H6O9P2/c4-3(5)2-1-10-13(6,7)12-14(8,9)11-2/h2H,1H2,(H,4,5)(H,6,7)(H,8,9)/p-3/t2-/m1/s1	[O-]C(=O)[C@H]1COP([O-])(=O)OP([O-])(=O)O1	(6R)-2,4-dioxido-1,3,5,2,4-trioxadiphosphepane-6-carboxylate 2,4-dioxide	C3H3O9P2	244.99970	PZJOIILIPTVGFU-UWTATZPHSA-K	cyclic 2,3-bisphospho-D-glycerate		chebi:35757		formula	C3H3O9P2
chebi:32123				Scopolamine butylbromide		Butylscopolamine bromide	C21H30NO4.Br	Scopolamine butylbromide				cas	149-64-4;	;kegg	D01451;	;formula	C21H30NO4.Br
chebi:91061				phosphatidylethanolamine 37:4 zwitterion		753.5309	phosphatidylethanolamine(37:4) zwitterion	PE(37:4) zwitterion	C42H76NO8P	PE 37:4 zwitterion	[C@@H](COC(=O)*)(COP(OCC[NH3+])(=O)[O-])OC(=O)*		chebi:64612		formula	C42H76NO8P
chebi:104879				4-methyl-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide		C20H15F3N4O5S	QQFCYVYDRISIAF-UHFFFAOYSA-N	CC1=CC=C(C=C1)S(=O)(=O)NC2(C3=C(NC2=O)N(C(=O)NC3=O)C4=CC=CC=C4)C(F)(F)F	480.419	InChI=1S/C20H15F3N4O5S/c1-11-7-9-13(10-8-11)33(31,32)26-19(20(21,22)23)14-15(24-17(19)29)27(18(30)25-16(14)28)12-5-3-2-4-6-12/h2-10,26H,1H3,(H,24,29)(H,25,28,30)		chebi:35358		lincs	LSM-16241;	;formula	C20H15F3N4O5S
chebi:91066				sphingomyelin 22:0		sphingomyelin(22:0)	536.395426	SM 22:0	*[C@@H](O)[C@@H](NC(=O)*)COP(OCC[N+](C)(C)C)(=O)[O-]	SM(22:0)	C27H57N2O6P		chebi:64583		formula	C27H57N2O6P
chebi:85383				1-heptadecanoyl-2-myristoyl-sn-glycero-3-phosphate		InChI=1S/C34H67O8P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-33(35)40-30-32(31-41-43(37,38)39)42-34(36)29-27-25-23-21-18-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,37,38,39)/t32-/m1/s1	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC	634.86470	(2R)-3-(phosphonooxy)-2-(tetradecanoyloxy)propyl heptadecanoate	1-heptadecanoyl-2-tetradecanoyl-glycero-3-phosphate	C34H67O8P	PA(17:0/14:0)	SILURWCVERGITL-JGCGQSQUSA-N	1-heptadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate		chebi:29089	chebi:87691		formula	C34H67O8P;	;lipid_maps_instance	LMGP10010225
chebi:17563		chebi:14831	chebi:26090		phthalate(2-)		C8H4O4	[O-]C(=O)c1ccccc1C([O-])=O	InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2	XNGIFLGASWRNHJ-UHFFFAOYSA-L	164.11496	1,2-benzenedicarboxylate	phthalate	benzene-1,2-dicarboxylate		chebi:26092		beilstein	3906509;	;kegg	C01606;	;formula	C8H4O4;	;gmelin	3530;	;um-bbd_compid	c0181;	;cas	3198-29-6;	;reaxys	3906509
chebi:94187				N-[4-[(hydroxyamino)-oxomethyl]phenyl]carbamic acid [6-(diethylaminomethyl)-2-naphthalenyl]methyl ester		YALNUENQHAQXEA-UHFFFAOYSA-N	InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)	C24H27N3O4	CCN(CC)CC1=CC2=C(C=C1)C=C(C=C2)COC(=O)NC3=CC=C(C=C3)C(=O)NO	421.490		chebi:23003		lincs	LSM-4807;	;formula	C24H27N3O4
chebi:58591				3-disulfanyl-L-alanine zwitterion		C3H7NO2S2	S-sulfanyl-L-cysteine	XBKONSCREBSMCS-REOHCLBHSA-N	(2R)-2-azaniumyl-3-disulfanylpropanoate	InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1	[NH3+][C@@H](CSS)C([O-])=O	153.22300				formula	C3H7NO2S2
chebi:120634				1-(2-benzofuranyl)-3-(4-morpholinyl)-2-propen-1-one		C1COCCN1C=CC(=O)C2=CC3=CC=CC=C3O2	C15H15NO3	257.285	PVDOFCYXPIFXML-UHFFFAOYSA-N	InChI=1S/C15H15NO3/c17-13(5-6-16-7-9-18-10-8-16)15-11-12-3-1-2-4-14(12)19-15/h1-6,11H,7-10H2				lincs	LSM-32076;	;formula	C15H15NO3
chebi:130846				1,3-benzodioxol-5-yl-[(8S,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		InChI=1S/C27H30N2O5/c1-18(31)4-5-19-6-8-20(9-7-19)26-22-15-28(12-2-3-13-29(22)23(26)16-30)27(32)21-10-11-24-25(14-21)34-17-33-24/h6-11,14,18,22-23,26,30-31H,2-3,12-13,15-17H2,1H3/t18-,22+,23+,26+/m0/s1	C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O	C27H30N2O5	462.539	UELXIDKHDZHDNE-BXAZGIKQSA-N				lincs	LSM-42395;	;formula	C27H30N2O5
chebi:67335				Veraguamide F		CC(C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C(C)C)N(C)C1=O	722.91050	InChI=1S/C40H58N4O8/c1-11-12-14-21-30-27(8)35(45)41-32(24(2)3)38(48)43(10)34(26(6)7)40(50)52-31(23-28-18-15-13-16-19-28)37(47)44-22-17-20-29(44)36(46)42(9)33(25(4)5)39(49)51-30/h1,13,15-16,18-19,24-27,29-34H,12,14,17,20-23H2,2-10H3,(H,41,45)/t27-,29-,30+,31-,32-,33-,34-/m0/s1	C40H58N4O8	DIXVUYUBAUWGGM-GRSBAPKZSA-N		chebi:35213		pmid	21446699;	;formula	C40H58N4O8
chebi:47844				1,2-dithiane		1,2-dithiane	InChI=1S/C4H8S2/c1-2-4-6-5-3-1/h1-4H2	C1CCSSC1	C4H8S2	1,2-dithiacyclohexane	tetramethylene disulfide	CXWGKAYMVASWDQ-UHFFFAOYSA-N	120.23832	1,2-Dithian	o-dithiane		chebi:47843		beilstein	102504;	;cas	505-20-4;	;formula	C4H8S2
chebi:85765				lysophosphatidylcholine P-18:2		GPCho(P-18:2)	GPCho P-18:2	lysoPC(P-18:2)	503.652062	C26H50NO6P	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO\\C=C\\[*]	LPC P-18:2	lysoPC P-18:2	lysophosphatidylcholine(P-18:2)	LPC(P-18:2)		chebi:17832		formula	C26H50NO6P
chebi:109261				2-[(3-chlorophenyl)methyl]-6-phenyl-5-(1-piperidinyl)-3-pyridazinone		JMKXAXUZIWRZPA-UHFFFAOYSA-N	379.883	C1CCN(CC1)C2=CC(=O)N(N=C2C3=CC=CC=C3)CC4=CC(=CC=C4)Cl	InChI=1S/C22H22ClN3O/c23-19-11-7-8-17(14-19)16-26-21(27)15-20(25-12-5-2-6-13-25)22(24-26)18-9-3-1-4-10-18/h1,3-4,7-11,14-15H,2,5-6,12-13,16H2	C22H22ClN3O				lincs	LSM-20658;	;formula	C22H22ClN3O
chebi:128938				[(3aR,4R,9bR)-1-(2-fluorophenyl)sulfonyl-5-methyl-8-[2-(3-pyridinyl)ethynyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		InChI=1S/C26H24FN3O3S/c1-29-23-11-10-18(8-9-19-5-4-13-28-16-19)15-21(23)26-20(24(29)17-31)12-14-30(26)34(32,33)25-7-3-2-6-22(25)27/h2-7,10-11,13,15-16,20,24,26,31H,12,14,17H2,1H3/t20-,24+,26-/m1/s1	C26H24FN3O3S	477.553	CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C#CC4=CN=CC=C4)S(=O)(=O)C5=CC=CC=C5F)CO	MGGTXCHPOZATJI-UGIARPQZSA-N				lincs	LSM-40490;	;formula	C26H24FN3O3S
chebi:15811		chebi:7692	chebi:21966	chebi:12718		O-phospho-L-serine		O-phosphono-L-serine	O-Phospho-L-serine	(S)-2-amino-3-hydroxypropanoic acid 3-phosphate	185.07252	phosphoserine	(+)-L-serine dihydrogen phosphate (ester)	Dexfosfoserine	InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1	C3H8NO6P	N[C@@H](COP(O)(O)=O)C(O)=O	L-O-Phosphoserine	3-Phosphoserine	BZQFBWGGLXLEPQ-REOHCLBHSA-N	O-phosphoserine	(2S)-2-amino-3-(phosphonooxy)propanoic acid	dexfosfoserine		chebi:37712		wikipedia	3-phosphoserine;	;pdbechem	SEP;	;kegg	C01005;	;formula	C3H8NO6P;	;beilstein	1726826;	;patent	EP2444481;	;metacyc	3-P-SERINE;	;knapsack	C00007287;	;reaxys	1726826;	;cas	407-41-0;	;hmdb	HMDB00272;	;gmelin	675662;	;pmid	1550070	1368590	8017107	20696157	17765195	22581076	2190623	5583990	3924662	6526818	16665799
chebi:46905		chebi:44679	chebi:18701		(R)-pantothenic acid		3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid	N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanine	(+)-Pantothenic acid	(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine	chick antidermatitis factor	Pantothenic acid	C9H17NO5	InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1	D(+)-N-(2,4-dihydroxy-3,3-dimethylbutyryl)-beta-alanine	D-pantothenic acid	219.23502	D-(+)-pantothenic acid	GHOKWGTUZJEAQD-ZETCQYMHSA-N	PANTOTHENOIC ACID	vitamin B5	CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O		chebi:7916		wikipedia	Pantothenic_Acid;	;pdbechem	PAU;	;kegg	C00864	D07413;	;formula	C9H17NO5	219.23502;	;cas	79-83-4;	;metacyc	PANTOTHENATE;	;knapsack	C00001550;	;pmid	12664639	22468352	14675432	17913047	5352084	15912738	19959891	16042590	22052867	15065769	17023940	17439666;	;beilstein	1727064;	;hmdb	HMDB00210;	;drugbank	DB01783;	;reaxys	1727064
chebi:17843		chebi:15164	chebi:15145	chebi:15163	chebi:10652	chebi:15165		transfer RNA		C10H17O10PR2(C5H8O6PR)n	transfer RNA	RNA, transfer	tRNA		chebi:33697		cas	9014-25-9;	;kegg	C00066;	;formula	C10H17O10PR2(C5H8O6PR)n
chebi:3561				cetirizine		OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1	C21H25ClN2O3	Cetirizin	388.88800	cetirizinum	(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid	cetirizina	ZKLPARSLTMPFCP-UHFFFAOYSA-N	cetirizine	InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)		chebi:25698	chebi:25384		wikipedia	Cetirizine;	;lincs	LSM-1544;	;kegg	D07662	C07778;	;hmdb	HMDB05032;	;formula	C21H25ClN2O3;	;cas	83881-51-0;	;drugbank	DB00341;	;reaxys	7227333;	;pmid	20455340	15850951	8103703
chebi:127577				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	QIAXFYSMNZCFQH-CZBREUMFSA-N	554.679	C30H42N4O6	InChI=1S/C30H42N4O6/c1-20-15-34(21(2)18-35)30(37)24-14-23(31-29(36)7-6-12-32(3)4)9-11-25(24)40-28(20)17-33(5)16-22-8-10-26-27(13-22)39-19-38-26/h8-11,13-14,20-21,28,35H,6-7,12,15-19H2,1-5H3,(H,31,36)/t20-,21-,28-/m0/s1				lincs	LSM-39134;	;formula	C30H42N4O6
chebi:75364				N-(2,6-dimethylphenyl)-N(2)-(3,5-dimethylphenyl)glycinamide		ZKRJPAJJWLVWOM-UHFFFAOYSA-N	N-(2,6-dimethylphenyl)-2-[(3,5-dimethylphenyl)amino]ethanamide	N(1)-(2,6-dimethylphenyl)-N(2)-(3,5-dimethylphenyl)glycinamide	N-(2,6-dimethylphenyl)-N(2)-(3,5-dimethylphenyl)glycinamide	InChI=1S/C18H22N2O/c1-12-8-13(2)10-16(9-12)19-11-17(21)20-18-14(3)6-5-7-15(18)4/h5-10,19H,11H2,1-4H3,(H,20,21)	C18H22N2O	282.38010	Cc1cc(C)cc(NCC(=O)Nc2c(C)cccc2C)c1		chebi:22475		formula	C18H22N2O
chebi:122889				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		HOUMZMKGURXYQW-GUBFDYSESA-N	C1COCCN1C(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	InChI=1S/C24H27N3O6/c28-14-21-23-19(11-17(32-21)12-22(29)27-6-8-31-9-7-27)18-10-16(3-4-20(18)33-23)26-24(30)15-2-1-5-25-13-15/h1-5,10,13,17,19,21,23,28H,6-9,11-12,14H2,(H,26,30)/t17-,19+,21-,23-/m1/s1	453.489	C24H27N3O6				lincs	LSM-34332;	;formula	C24H27N3O6
chebi:123064				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		HXJPIEDLBOYUCY-DLOOROLJSA-N	C30H33N3O6	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)OC	InChI=1S/C30H33N3O6/c1-18(19-6-4-3-5-7-19)31-28(35)16-23-15-25-24-14-21(10-13-26(24)39-29(25)27(17-34)38-23)33-30(36)32-20-8-11-22(37-2)12-9-20/h3-14,18,23,25,27,29,34H,15-17H2,1-2H3,(H,31,35)(H2,32,33,36)/t18-,23-,25+,27-,29-/m0/s1	531.601				lincs	LSM-34507;	;formula	C30H33N3O6
chebi:97628				N-[(1R,3S,4aS,9aR)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C1CCC(CC1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	InChI=1S/C28H32N2O7/c31-14-25-27-21(12-19(36-25)13-26(32)29-17-4-2-1-3-5-17)20-11-18(7-9-22(20)37-27)30-28(33)16-6-8-23-24(10-16)35-15-34-23/h6-11,17,19,21,25,27,31H,1-5,12-15H2,(H,29,32)(H,30,33)/t19-,21-,25+,27+/m0/s1	508.564	VAJXXPPWCPTEHE-ZTUCRWOVSA-N	C28H32N2O7				lincs	LSM-9007;	;formula	C28H32N2O7
chebi:99005				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		530.570	WERZBRNJFLNQTM-PEUORWFRSA-N	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCCC6=CC=CC=C6	C30H30N2O7	InChI=1S/C30H30N2O7/c33-16-27-29-23(14-21(38-27)15-28(34)31-11-10-18-4-2-1-3-5-18)22-13-20(7-9-24(22)39-29)32-30(35)19-6-8-25-26(12-19)37-17-36-25/h1-9,12-13,21,23,27,29,33H,10-11,14-17H2,(H,31,34)(H,32,35)/t21-,23+,27-,29-/m1/s1				lincs	LSM-10384;	;formula	C30H30N2O7
chebi:86717				lignin cw compound-2021		356.12598835999995	InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+	GWCSSLSMGCFIFR-ONEGZZNKSA-N	C20H20O6	COC=1C=C(C=CC1O)C2C(CO)C=3C=C(\\C=C\\C=O)C=C(C3O2)OC				formula	C20H20O6
chebi:93379				N-(2-hydroxyethyl)eicosa-8,11,14-trienamide		C22H39NO2	CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCO	InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)	ULQWKETUACYZLI-UHFFFAOYSA-N	349.551		chebi:52640		lincs	LSM-3761;	;formula	C22H39NO2
chebi:124601				N-[(2R,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		InChI=1S/C28H41F3N4O5/c1-18-15-35(19(2)17-36)26(38)14-20-13-22(32-25(37)11-12-28(29,30)31)9-10-23(20)40-24(18)16-34(3)27(39)33-21-7-5-4-6-8-21/h9-10,13,18-19,21,24,36H,4-8,11-12,14-17H2,1-3H3,(H,32,37)(H,33,39)/t18-,19-,24-/m0/s1	SIYNSFWIVHCLGM-JXQFQVJHSA-N	570.645	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	C28H41F3N4O5				lincs	LSM-36043;	;formula	C28H41F3N4O5
chebi:57735				2-oxosuccinamate		2-oxosuccinamate	ONGPAWNLFDCRJE-UHFFFAOYSA-M	3-carbamoyl-2-oxopropanoate	130.07890	InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)/p-1	NC(=O)CC(=O)C([O-])=O	C4H4NO4	4-amino-2,4-dioxobutanoate		chebi:35179		formula	C4H4NO4
chebi:4110				cathinone		cathinone	PUAQLLVFLMYYJJ-ZETCQYMHSA-N	Cathinone	C[C@H](N)C(=O)c1ccccc1	Norephedrone	C9H11NO	149.18970	cathinonum	InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1	(2S)-2-amino-1-phenylpropan-1-one	D-Cathinone	catinona		chebi:59332		cas	71031-15-7;	;drugbank	DB01560;	;kegg	C08301;	;knapsack	C00001406;	;formula	C9H11NO
chebi:58516				alpha-D-glucosamine 1-phosphate(1-)		[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O	YMJBYRVFGYXULK-QZABAPFNSA-M	258.14310	alpha-D-glucosamine 1-phosphate	2-ammonio-2-deoxy-1-O-phosphonato-alpha-D-glucopyranose	InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6-/m1/s1	C6H13NO8P				formula	C6H13NO8P
chebi:100018				(3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-[3-(4-morpholinyl)propyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		608.769	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)F)C(=O)NCCCN5CCOCC5	InChI=1S/C33H41FN4O4S/c1-33(2,3)43(41)38-22-26-21-28(32(40)35-12-6-13-37-14-17-42-18-15-37)36-31(30(26)29(38)11-16-39)25-9-4-7-23(19-25)24-8-5-10-27(34)20-24/h4-5,7-10,19-21,29,39H,6,11-18,22H2,1-3H3,(H,35,40)/t29-,43?/m0/s1	LANWNDDZUXSLHG-APZRGAJHSA-N	C33H41FN4O4S				lincs	LSM-11397;	;formula	C33H41FN4O4S
chebi:120636				4-methoxy-N-[[1-[(3-methyl-2-thiophenyl)-oxomethyl]-3-piperidinyl]methyl]benzenesulfonamide		408.538	C19H24N2O4S2	TZUCLPJPSGNKEJ-UHFFFAOYSA-N	InChI=1S/C19H24N2O4S2/c1-14-9-11-26-18(14)19(22)21-10-3-4-15(13-21)12-20-27(23,24)17-7-5-16(25-2)6-8-17/h5-9,11,15,20H,3-4,10,12-13H2,1-2H3	CC1=C(SC=C1)C(=O)N2CCCC(C2)CNS(=O)(=O)C3=CC=C(C=C3)OC		chebi:35358		lincs	LSM-32078;	;formula	C19H24N2O4S2
chebi:24099				formyltetrahydrofolic acid		C20H23N7O7		chebi:26907		formula	C20H23N7O7
chebi:32402				catecholate(2-)		cat	benzene-1,2-diolate	[O-]c1ccccc1[O-]	YCIMNLLNPGFGHC-UHFFFAOYSA-L	InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/p-2	108.09476	catecholate	C6H4O2				beilstein	3904566;	;gmelin	325876;	;formula	C6H4O2;	;reaxys	3904566
chebi:55511				3-keto-alpha,alpha-trehalose		340.28060	3-Ketotrehalose	InChI=1S/C12H20O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-7,9-17,19-20H,1-2H2/t3-,4-,5-,6-,7+,9-,10-,11-,12-/m1/s1	OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	3-Oxotrehalose	RWDAEQLSLJPBCR-RMHOUTLUSA-N	alpha-D-ribo-hexopyranosyl-3-ulose alpha-D-glucopyranoside	C12H20O11				cas	24885-76-5;	;formula	C12H20O11
chebi:71071				N-heptadecanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		JYIILYOXEGGVRC-DNYHFBSDSA-N	CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	1-O-beta-D-glucosyl-N-heptadecanoyl-15-methylhexadecasphing-4-enine	C40H77NO8	InChI=1S/C40H77NO8/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-36(44)41-33(31-48-40-39(47)38(46)37(45)35(30-42)49-40)34(43)28-25-22-19-16-14-15-18-21-24-27-32(2)3/h25,28,32-35,37-40,42-43,45-47H,4-24,26-27,29-31H2,1-3H3,(H,41,44)/b28-25+/t33-,34+,35+,37+,38-,39+,40+/m0/s1	700.04130		chebi:70815		formula	C40H77NO8
chebi:88292				Fast green FCF(2-)		2-{(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)[4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene]methyl}-5-hydroxybenzene-1-sulfonate	C1=C(C=CC(=C1)/C(/C2=CC=C(C=C2S([O-])(=O)=O)O)=C\\3/C=C/C(/C=C3)=[N+](\\CC4=CC=CC(=C4)S([O-])(=O)=O)/CC)N(CC5=CC=CC(=C5)S([O-])(=O)=O)CC	C37H34N2O10S3	InChI=1S/C37H36N2O10S3/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47,48)49)29-13-17-31(18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49)/p-2	762.873	VVJKKKDJADMKNM-UHFFFAOYSA-L	Fast green FCF dianion		chebi:33554		formula	C37H34N2O10S3
chebi:27580		chebi:2126	chebi:20631		5-ureidoimidazole-4-carboxylic acid		C5H6N4O3	170.12610	4-Ureido-5-imidazolecarboxylic acid	5-Ureido-4-imidazole carboxylate	NC(=O)Nc1[nH]cnc1C(O)=O	InChI=1S/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12)	5-(carbamoylamino)-1H-imidazole-4-carboxylic acid	PQSKWIHIUOGLHX-UHFFFAOYSA-N		chebi:38306		beilstein	10653;	;kegg	C05515;	;formula	C5H6N4O3
chebi:7941				Patrinoside		462.489	BGDMXWQJUGENQP-QPCLWJSESA-N	CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@H](CO)[C@@H]12	InChI=1S/C21H34O11/c1-9(2)3-15(25)32-20-16-11(4-13(24)12(16)5-22)10(7-29-20)8-30-21-19(28)18(27)17(26)14(6-23)31-21/h7,9,11-14,16-24,26-28H,3-6,8H2,1-2H3/t11-,12+,13+,14-,16+,17-,18+,19-,20+,21-/m1/s1	C21H34O11	Patrinoside				cas	53962-20-2;	;kegg	C11640;	;knapsack	C00010645;	;formula	C21H34O11
chebi:46951		chebi:19918	chebi:11713		3-(2,3-dihydroxyphenyl)propanoate		Oc1cccc(CCC([O-])=O)c1O	181.16536	C9H9O4	InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)/p-1	3-(2,3-dihydroxyphenyl)propanoate	2,3-Dihydroxyphenylpropanoate	QZDSXQJWBGMRLU-UHFFFAOYSA-M		chebi:35757		beilstein	7374461;	;um-bbd_compid	c0423;	;kegg	C04044;	;formula	C9H9O4
chebi:115412				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		495.572	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=NC=CN=C4	C26H33N5O5	InChI=1S/C26H33N5O5/c1-16-13-31(26(34)21-12-27-9-10-28-21)17(2)15-36-22-11-19(29-24(32)18-5-6-18)7-8-20(22)25(33)30(3)14-23(16)35-4/h7-12,16-18,23H,5-6,13-15H2,1-4H3,(H,29,32)/t16-,17+,23+/m1/s1	KUWUIGLKRHREQK-DGGJZMOXSA-N		chebi:24995		lincs	LSM-26869;	;formula	C26H33N5O5
chebi:116116				2-[(1-amino-1-oxopropan-2-yl)thio]-3-butyl-4-oxo-7-quinazolinecarboxylic acid methyl ester		KOPJXQVAPJRMJZ-UHFFFAOYSA-N	InChI=1S/C17H21N3O4S/c1-4-5-8-20-15(22)12-7-6-11(16(23)24-3)9-13(12)19-17(20)25-10(2)14(18)21/h6-7,9-10H,4-5,8H2,1-3H3,(H2,18,21)	CCCCN1C(=O)C2=C(C=C(C=C2)C(=O)OC)N=C1SC(C)C(=O)N	C17H21N3O4S	363.433				lincs	LSM-27572;	;formula	C17H21N3O4S
chebi:80945				3-octanol		ethylhexyl alcohol	1-ethylhexanol	CCC(CCCCC)O	NMRPBPVERJPACX-UHFFFAOYSA-N	130.228	C8H18O	octan-3-ol	InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3		chebi:2571		cas	589-98-0;	;kegg	C17144;	;reaxys	1719307;	;formula	C8H18O;	;pmid	25524148
chebi:125873				[(8S,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C1CCN2[C@H](CN(C1)CC3CCOCC3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F	C29H35FN2O2	CUZIWLSYIOFIPC-ULNSLHSMSA-N	462.600	InChI=1S/C29H35FN2O2/c30-26-6-2-1-5-24(26)10-7-22-8-11-25(12-9-22)29-27-20-31(19-23-13-17-34-18-14-23)15-3-4-16-32(27)28(29)21-33/h1-2,5-6,8-9,11-12,23,27-29,33H,3-4,13-21H2/t27-,28+,29+/m1/s1				lincs	LSM-37440;	;formula	C29H35FN2O2
chebi:97429				(2S,3S,3aR,9bR)-1-ethyl-N-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		491.555	YMOXWRNKFBHBMI-RLBRRGQKSA-N	InChI=1S/C28H30FN3O4/c1-3-31-25-21(22(16-33)26(31)27(34)30-14-17-8-10-18(29)11-9-17)15-32-23(25)13-12-20(28(32)35)19-6-4-5-7-24(19)36-2/h4-13,21-22,25-26,33H,3,14-16H2,1-2H3,(H,30,34)/t21-,22-,25+,26-/m0/s1	C28H30FN3O4	CCN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=CC=C4OC)[C@@H]([C@H]1C(=O)NCC5=CC=C(C=C5)F)CO				lincs	LSM-8808;	;formula	C28H30FN3O4
chebi:78775				(6R)-6-hydroxyheptanoic acid		(R)-6-hydroxyheptanoic acid	146.18430	C[C@@H](O)CCCCC(O)=O	(6R)-6-hydroxyheptanoic acid	InChI=1S/C7H14O3/c1-6(8)4-2-3-5-7(9)10/h6,8H,2-5H2,1H3,(H,9,10)/t6-/m1/s1	UBIZMIFHVVCVEJ-ZCFIWIBFSA-N	C7H14O3		chebi:78774		reaxys	5241079;	;formula	C7H14O3
chebi:89423				PC(18:4(6Z,9Z,12Z,15Z)/20:0)		PC(38:4)	GPCho(18:4n3/20:0)	PC aa C38:4	Phosphatidylcholine(38:4)	PC(18:4n3/20:0)	1-Stearidonoyl-2-arachidonyl-sn-glycero-3-phosphocholine	PC(18:4/20:0)	Phosphatidylcholine(18:4n3/20:0)	Lecithin	GPCho(18:4/20:0)	C46H84NO8P	PC(18:4w3/20:0)	GPCho(38:4)	810.137	InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,24,28,30,44H,6-8,10,12-14,16,18-20,22-23,25-27,29,31-43H2,1-5H3/b11-9-,17-15-,24-21-,30-28-/t44-/m1/s1	HGTVFXGQQZVIJK-BCHSVXNCSA-N	Phosphatidylcholine(18:4w3/20:0)	(2-{[(2R)-2-(icosanoyloxy)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(18:4w3/20:0)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:4/20:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08241;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO8P;	;pmid	24023812
chebi:51829				ATTO 635-2		InChI=1S/C28H34N2O2.ClHO4/c1-18-17-27(2,3)30(12-8-9-26(31)32)25-16-24-20(14-22(18)25)13-19-10-11-21(29(6)7)15-23(19)28(24,4)5;2-1(3,4)5/h10-11,13-17H,8-9,12H2,1-7H3;(H,2,3,4,5)	KIDFITUZQAFBTK-UHFFFAOYSA-N	531.04008	[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1	1-(3-carboxypropyl)-9-(dimethylamino)-2,2,4,11,11-pentamethyl-2,11-dihydronaphtho[2,3-g]quinolinium perchlorate	ATTO 635 free acid	C28H35ClN2O6				formula	C28H35ClN2O6
chebi:102440				1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C25H31F3N4O4/c1-15-12-29-16(2)14-36-21-10-9-19(11-20(21)23(33)32(3)13-22(15)35-4)31-24(34)30-18-7-5-17(6-8-18)25(26,27)28/h5-11,15-16,22,29H,12-14H2,1-4H3,(H2,30,31,34)/t15-,16-,22+/m0/s1	508.534	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C[C@H]1OC)C)C	GXRZKRPKTHFHBM-PONJGIIJSA-N	C25H31F3N4O4		chebi:24995		lincs	LSM-13791;	;formula	C25H31F3N4O4
chebi:91542				5-(6-chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-4-ene		InChI=1S/C13H15ClN2/c14-13-7-4-9(8-15-13)11-3-1-2-10-5-6-12(11)16-10/h3-4,7-8,10,12,16H,1-2,5-6H2	234.725	C1CC2CCC(N2)C(=C1)C3=CN=C(C=C3)Cl	C13H15ClN2	TVSNVPGPFGAKPT-UHFFFAOYSA-N				lincs	LSM-1331;	;formula	C13H15ClN2
chebi:106791				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		605.788	InChI=1S/C31H47N3O7S/c1-22-18-34(23(2)21-35)31(36)28-17-26(32-42(6,37)38)12-15-29(28)41-24(3)9-7-8-16-40-30(22)20-33(4)19-25-10-13-27(39-5)14-11-25/h10-15,17,22-24,30,32,35H,7-9,16,18-21H2,1-6H3/t22-,23-,24-,30-/m1/s1	C31H47N3O7S	XIVCQDXGZVVHDO-NULUGNBJSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-18146;	;formula	C31H47N3O7S
chebi:123956				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		527.620	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3CCCCC3)[C@@H](C)CO	C27H40F3N3O4	MNOGTMRURUHZHU-IMWIBFENSA-N	InChI=1S/C27H40F3N3O4/c1-18-14-33(19(2)17-34)26(36)22-13-21(31-25(35)11-12-27(28,29)30)9-10-23(22)37-24(18)16-32(3)15-20-7-5-4-6-8-20/h9-10,13,18-20,24,34H,4-8,11-12,14-17H2,1-3H3,(H,31,35)/t18-,19+,24+/m1/s1				lincs	LSM-35398;	;formula	C27H40F3N3O4
chebi:98491				1-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea		RKCCKXKETMZMSY-AXFHLTTASA-N	InChI=1S/C12H25N3O3/c1-8(2)14-12(17)15-10-4-3-9(5-6-13)18-11(10)7-16/h8-11,16H,3-7,13H2,1-2H3,(H2,14,15,17)/t9-,10+,11-/m0/s1	CC(C)NC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CCN	259.346	C12H25N3O3				lincs	LSM-9870;	;formula	C12H25N3O3
chebi:125839				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO	545.670	RZTDCHBKGWJHSA-JWUQWVJQSA-N	C32H39N3O5	InChI=1S/C32H39N3O5/c1-22-18-35(23(2)21-36)32(38)28-17-26(33-31(37)16-24-8-6-5-7-9-24)12-15-29(28)40-30(22)20-34(3)19-25-10-13-27(39-4)14-11-25/h5-15,17,22-23,30,36H,16,18-21H2,1-4H3,(H,33,37)/t22-,23-,30+/m1/s1		chebi:22160		lincs	LSM-37406;	;formula	C32H39N3O5
chebi:117709				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		561.735	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CNC	C29H43N3O6S	InChI=1S/C29H43N3O6S/c1-20-9-12-25(13-10-20)39(35,36)31-24-11-14-27-26(16-24)29(34)32(22(3)19-33)18-21(2)28(17-30-5)37-15-7-6-8-23(4)38-27/h9-14,16,21-23,28,30-31,33H,6-8,15,17-19H2,1-5H3/t21-,22+,23+,28+/m1/s1	SKZBTEBCBLPBIZ-FZVPRWPTSA-N		chebi:24995		lincs	LSM-29158;	;formula	C29H43N3O6S
chebi:123509				N-[(3-fluorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		C1COCCN1CC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=CC=C3)F	421.463	YBKWUZNDQMZJNP-CEXWTWQISA-N	InChI=1S/C21H28FN3O5/c22-16-3-1-2-15(10-16)12-23-20(27)11-17-4-5-18(19(14-26)30-17)24-21(28)13-25-6-8-29-9-7-25/h1-5,10,17-19,26H,6-9,11-14H2,(H,23,27)(H,24,28)/t17-,18+,19-/m1/s1	C21H28FN3O5		chebi:22475		lincs	LSM-34951;	;formula	C21H28FN3O5
chebi:85208				12-hydroxyoctadecanoic acid		ULQISTXYYBZJSJ-UHFFFAOYSA-N	DL-12-hydroxy stearic acid	300.47660	CCCCCCC(O)CCCCCCCCCCC(O)=O	InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)	DL-12-Hydroxystearic acid	C18H36O3	12-hydroxyoctadecanoic acid	12-hydroxystearic acid	12-hydroxy-octadecanoic acid		chebi:15904	chebi:24654		cas	106-14-9;	;hmdb	HMDB61706;	;formula	C18H36O3;	;lipid_maps_instance	LMFA02000130;	;agr	IND43939351	IND20463953;	;beilstein	1726730;	;reaxys	1726730
chebi:90037				PS(16:1(9Z)/20:3(8Z,11Z,14Z))		(2S)-2-amino-3-({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid	Phosphatidylserine(16:1n7/20:3n6)	PSer(16:1/20:3)	PSer(16:1w7/20:3w6)	1-Palmitoleoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoserine	C42H74NO10P	Phosphatidylserine(16:1w7/20:3w6)	KDQCUZMSFTUKER-DTHZZQGCSA-N	PSer(16:1n7/20:3n6)	Phosphatidylserine(16:1/20:3)	PS(16:1n7/20:3n6)	PS(36:4)	InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,38-39H,3-10,12,15,19,21,23-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11-,16-14-,18-17-,22-20-/t38-,39+/m1/s1	Phosphatidylserine(36:4)	PSer(36:4)	[H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(=O)O)(C(O)=O)N	784.013	1-Palmitoleoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoserine	PS(16:1w7/20:3w6)	PS(16:1/20:3)		chebi:18303		hmdb	HMDB12371;	;pmid	20671299;	;formula	C42H74NO10P
chebi:61383				dTDP-4-acetamido-4,6-dideoxy-D-glucose(2-)		YHXQWYBLXUELDA-KSGKDKBISA-L	C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O	587.36560	thymidine 5'-{3-[4-acetamido-4,6-dideoxy-D-glucopyranosyl] diphosphate}	dTDP-4-acetamido-4,6-dideoxy-D-glucose	InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-2/t8-,10+,11-,12-,13-,14+,15-,17?/m1/s1	C18H27N3O15P2	dTDP-4-acetamido-4,6-dideoxy-D-glucose dianion				formula	C18H27N3O15P2
chebi:82118				Demeton-S-methylsulphon		CCS(=O)(=O)CCSP(=O)(OC)OC	C6H15O5PS2	PZIRJMYRYORVIT-UHFFFAOYSA-N	InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3	262.28400				cas	17040-19-6;	;kegg	C18979;	;formula	C6H15O5PS2
chebi:115977				2-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		435.558	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@H]1C)C)OC)C	CBUFPLKBNRJCSB-CSODHUTKSA-N	InChI=1S/C23H37N3O5/c1-7-10-26-12-16(2)21(30-6)13-25(4)23(28)19-9-8-18(24-22(27)15-29-5)11-20(19)31-14-17(26)3/h8-9,11,16-17,21H,7,10,12-15H2,1-6H3,(H,24,27)/t16-,17+,21+/m0/s1	C23H37N3O5		chebi:24995		lincs	LSM-27433;	;formula	C23H37N3O5
chebi:51553				tetrabromo(dioxo)molybdate(2-)		tetrabromidodioxidomolybdate(VI)	ISPUZIPTLWOWFU-UHFFFAOYSA-J	447.55480	InChI=1S/4BrH.Mo.2O/h4*1H;;;/q;;;;+2;;/p-4	tetrabromidodioxidomolybdate(2-)	tetrabromodioxomolybdate(2-)	Br[Mo--](Br)(Br)(Br)(=O)=O	Br4MoO2	[MoBr4O2](2-)				gmelin	326077;	;formula	Br4MoO2
chebi:51341				pristanoyl-CoA		2,6,10,14-tetramethylpentadecanoyl-CoA	InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t26?,27?,28?,29-,32-,33-,34+,38-/m1/s1	C40H72N7O17P3S	pristanoyl-coenzyme A	2,6,10,14-tetramethylpentadecanoyl-coenzyme A	3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(2,6,10,14-tetramethylpentadecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)	1048.02394	CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	XYJPSQPVCBNZHT-TUKYSRJDSA-N		chebi:33184	chebi:18100	chebi:85348		hmdb	HMDB02057;	;pmid	16768463	17613526	10709653;	;formula	C40H72N7O17P3S
chebi:40059				(3S)-1-\{[(3,5-dimethylisoxazol-4-yl)amino]carbonyl\}-4,4-dimethylpyrrolidin-3-yl \{(1S)-1-[1-hydroxy-2-oxo-2-\{[(1R)-1-phenylethyl]amino\}ethyl]pentyl\}carbamate		InChI=1S/C28H41N5O6/c1-7-8-14-21(24(34)25(35)29-17(2)20-12-10-9-11-13-20)30-27(37)38-22-15-33(16-28(22,5)6)26(36)31-23-18(3)32-39-19(23)4/h9-13,17,21-22,24,34H,7-8,14-16H2,1-6H3,(H,29,35)(H,30,37)(H,31,36)/t17-,21+,22-,24+/m1/s1	[H]O[C@]([H])(C(=O)N([H])[C@@]([H])(c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)O[C@]1([H])C([H])([H])N(C(=O)N([H])c2c(noc2C([H])([H])[H])C([H])([H])[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]	VVZICJQTDYOKIN-TYVKFHQSSA-N	(3S)-1-[(3,5-dimethylisoxazol-4-yl)carbamoyl]-4,4-dimethylpyrrolidin-3-yl {(1S)-1-[(1S)-1-hydroxy-2-oxo-2-{[(1R)-1-phenylethyl]amino}ethyl]pentyl}carbamate	543.65524	(3S)-1-{[(3,5-DIMETHYLISOXAZOL-4-YL)AMINO]CARBONYL}-4,4-DIMETHYLPYRROLIDIN-3-YL{(1S)-1-[1-HYDROXY-2-OXO-2-{[(1R)-1-PHENYLETHYL]AMINO}ETHYL]PENTYL}CARBAMATE	C28H41N5O6		chebi:23003		pdbechem	4PR;	;formula	C28H41N5O6
chebi:105722				2,3-dihydroindol-1-yl-(6-fluoro-2-methyl-4-quinolinyl)methanone		InChI=1S/C19H15FN2O/c1-12-10-16(15-11-14(20)6-7-17(15)21-12)19(23)22-9-8-13-4-2-3-5-18(13)22/h2-7,10-11H,8-9H2,1H3	306.334	CC1=NC2=C(C=C(C=C2)F)C(=C1)C(=O)N3CCC4=CC=CC=C43	C19H15FN2O	BFVWWCZCYHAJBI-UHFFFAOYSA-N				lincs	LSM-17084;	;formula	C19H15FN2O
chebi:90677				GSK690693		GSK 690693	GSK-690693	C=1(C(N)=NON1)C2=NC3=C(C#CC(O)(C)C)N=CC(=C3N2CC)OC[C@@H]4CNCCC4	4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-{[(3S)-piperidin-3-yl]methoxy}-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol	425.485	KGPGFQWBCSZGEL-ZDUSSCGKSA-N	C21H27N7O3	InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1		chebi:73474	chebi:35618	chebi:26878		cas	937174-76-0;	;pdbechem	G93;	;pmid	26181325	18800763	24715717	24394624	25757752	25788264	23892718;	;formula	C21H27N7O3;	;reaxys	18301457
chebi:113514				(8S,9R)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C26H39N5O5/c1-19-14-30(20(2)17-32)25(33)9-5-10-31-22(13-27-28-31)18-36-24(19)16-29(3)15-21-7-4-8-23-26(21)35-12-6-11-34-23/h4,7-8,13,19-20,24,32H,5-6,9-12,14-18H2,1-3H3/t19-,20-,24-/m0/s1	501.619	C26H39N5O5	XBPVHNZVBFLVIV-SKPFHBQLSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)[C@@H](C)CO		chebi:24995		lincs	LSM-24921;	;formula	C26H39N5O5
chebi:115677				3-methylbenzoic acid [1-(4-methyl-2-phenyl-5-thiazolyl)ethylideneamino] ester		InChI=1S/C20H18N2O2S/c1-13-8-7-11-17(12-13)20(23)24-22-15(3)18-14(2)21-19(25-18)16-9-5-4-6-10-16/h4-12H,1-3H3	C20H18N2O2S	350.436	RHBWSRQRWUDTTE-UHFFFAOYSA-N	CC1=CC=CC(=C1)C(=O)ON=C(C)C2=C(N=C(S2)C3=CC=CC=C3)C		chebi:22723		lincs	LSM-27134;	;formula	C20H18N2O2S
chebi:84829		chebi:86207		1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine		Phosphatidylcholine(18:0/22:6)	(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	GPCho(18:0/22:6w3)	GPCho(18:0/22:6n3)	(2R)-2-{[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy}-3-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6)	Phosphatidylcholine(18:0/22:6w3)	InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,35,37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,37-35-/t46-/m1/s1	1-Stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine	GPCho(18:0/22:6)	PC(18:0/22:6n3)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	PC(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	Phosphatidylcholine(18:0/22:6n3)	C48H84NO8P	GPC(18:0/22:6)	PC(18:0/22:6)	834.15620	FAUYAENFVCNTAL-PFFNLMTBSA-N	1-stearoyl-2-docosahexaenoyl-GPC		chebi:64431		hmdb	HMDB08057;	;formula	C48H84NO8P;	;lipid_maps_instance	LMGP01010821
chebi:34624				Chloroacetyl chloride		ClCC(Cl)=O	C2H2Cl2O	Chloroacetyl chloride	VGCXGMAHQTYDJK-UHFFFAOYSA-N	InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2	112.943				cas	79-04-9;	;kegg	C14859;	;formula	C2H2Cl2O
chebi:42724		chebi:42720	chebi:35339		(R)-amphetamine		(R)-amphetamine	levamfetamine	levamphetamine	(R)-alpha-methylbenzeneethanamine	C[C@@H](N)Cc1ccccc1	(2R)-1-phenylpropan-2-amine	(-)-amphetamine	(R)-alpha-methylphenethylamine	(-)-phenylisopropylamine	135.20626	InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1	C9H13N	KWTSXDURSIMDCE-MRVPVSSYSA-N		chebi:132233		beilstein	2432739;	;cas	156-34-3;	;gmelin	1125855;	;formula	C9H13N	135.20626
chebi:111348				N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide		AJWSMLZKBWKPDH-UHFFFAOYSA-N	C25H28N4O5	InChI=1S/C25H28N4O5/c1-33-20-10-7-16(14-21(20)34-2)11-12-26-23(30)24(31)27-17-8-9-19-18(15-17)25(32)29-13-5-3-4-6-22(29)28-19/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,26,30)(H,27,31)	COC1=C(C=C(C=C1)CCNC(=O)C(=O)NC2=CC3=C(C=C2)N=C4CCCCCN4C3=O)OC	464.515		chebi:22475		lincs	LSM-22804;	;formula	C25H28N4O5
chebi:64829				trimethylbenzoic acid		trimethylbenzoic acids		chebi:22723		formula	
chebi:102398				1-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(2-fluorophenyl)urea		RREKHFLFIWGNNG-KLYAEHFASA-N	485.506	C1COCCN1C(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	InChI=1S/C25H28FN3O6/c26-19-3-1-2-4-20(19)28-25(32)27-15-5-6-21-17(11-15)18-12-16(34-22(14-30)24(18)35-21)13-23(31)29-7-9-33-10-8-29/h1-6,11,16,18,22,24,30H,7-10,12-14H2,(H2,27,28,32)/t16-,18+,22-,24-/m1/s1	C25H28FN3O6				lincs	LSM-13749;	;formula	C25H28FN3O6
chebi:92226				N-[(2S)-3-(4-benzoylphenyl)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamic acid tert-butyl ester		C24H26N2O4	FCTVQYWCPOIRDN-FQEVSTJZSA-N	406.475	InChI=1S/C24H26N2O4/c1-5-15-25-22(28)20(26-23(29)30-24(2,3)4)16-17-11-13-19(14-12-17)21(27)18-9-7-6-8-10-18/h1,6-14,20H,15-16H2,2-4H3,(H,25,28)(H,26,29)/t20-/m0/s1	CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2)C(=O)NCC#C				lincs	LSM-2273;	;formula	C24H26N2O4
chebi:68298				phomalevone B		QNGZXAWVLALWLX-UHFFFAOYSA-N	Cc1cc(O)c(C(=O)c2c(O)ccc(O)c2C)c(O)c1-c1c(C)cc(O)c(C(=O)c2c(O)ccc(O)c2C)c1O	InChI=1S/C30H26O10/c1-11-9-19(35)25(29(39)23-13(3)15(31)5-7-17(23)33)27(37)21(11)22-12(2)10-20(36)26(28(22)38)30(40)24-14(4)16(32)6-8-18(24)34/h5-10,31-38H,1-4H3	546.52140	(2,2',4,4'-tetrahydroxy-6,6'-dimethylbiphenyl-3,3'-diyl)bis[(3,6-dihydroxy-2-methylphenyl)methanone]	C30H26O10				pmid	21247198;	;formula	C30H26O10;	;reaxys	21389533
chebi:43451		chebi:5591		hydrogen iodide		hydriodic acid	iodidohydrogen	Hydrogeniodid	XMBWDFGMSWQBCA-UHFFFAOYSA-N	iodane	Wasserstoffiodid	InChI=1S/HI/h1H	hydrogen iodide	Iodwasserstoff	[HI]	hydroiodic acid	HI	Jodwasserstoff	I[H]	Hydroiodic acid	127.91241	Hydrogen iodide	iodure d'hydrogene		chebi:18140		cas	10034-85-2;	;kegg	C05590;	;gmelin	814;	;formula	127.91241	HI
chebi:57430				(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate		DQIHPEKINXOMBM-WBMJQRKESA-K	(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate	CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CC([O-])=O)C([O-])=O	InChI=1S/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/p-3/t12-,16+/m1/s1	C16H25O7	(1S,2S)-1-decyl-2-hydroxypropane-1,2,3-tricarboxylate	329.36550		chebi:27092		formula	C16H25O7
chebi:115122				N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C	IPCOCSCQFWJAQB-BXTJHSDWSA-N	InChI=1S/C22H33N3O6/c1-14-10-25(16(3)26)15(2)12-31-19-8-7-17(23-21(27)13-29-5)9-18(19)22(28)24(4)11-20(14)30-6/h7-9,14-15,20H,10-13H2,1-6H3,(H,23,27)/t14-,15+,20+/m0/s1	C22H33N3O6	435.515		chebi:24995		lincs	LSM-26583;	;formula	C22H33N3O6
chebi:99472				1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]-3-[4-(trifluoromethyl)phenyl]urea		ZOURSNKVQGBTHH-KSZLIROESA-N	457.448	C20H26F3N5O4	COCC1=CN(N=N1)CC[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	InChI=1S/C20H26F3N5O4/c1-31-12-15-10-28(27-26-15)9-8-16-6-7-17(18(11-29)32-16)25-19(30)24-14-4-2-13(3-5-14)20(21,22)23/h2-5,10,16-18,29H,6-9,11-12H2,1H3,(H2,24,25,30)/t16-,17+,18-/m0/s1				lincs	LSM-10851;	;formula	C20H26F3N5O4
chebi:126677				(6S,7S,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C18H22N2O2/c21-11-16-18(15-9-19-10-17(22)20(15)16)14-7-5-13(6-8-14)12-3-1-2-4-12/h3,5-8,15-16,18-19,21H,1-2,4,9-11H2/t15-,16-,18+/m1/s1	C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H]4CNCC(=O)N4[C@@H]3CO	BAFUBLVGEUEBCN-NUJGCVRESA-N	C18H22N2O2	298.380				lincs	LSM-38240;	;formula	C18H22N2O2
chebi:71639				versiconol		360.31480	2-(1,4-dihydroxybutan-2-yl)-1,3,6,8-tetrahydroxy-9,10-anthraquinone	OCCC(CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O	versiconol	InChI=1S/C18H16O8/c19-2-1-7(6-20)13-12(23)5-10-15(17(13)25)18(26)14-9(16(10)24)3-8(21)4-11(14)22/h3-5,7,19-23,25H,1-2,6H2	ZLIRCPWCWHTYNP-UHFFFAOYSA-N	C18H16O8		chebi:37496		reaxys	2065759;	;pmid	12513978	19211038	15933021	8368837	7730152	15184162	1770361;	;formula	C18H16O8;	;metacyc	CPD-10174
chebi:9327				sulfacetamide sodium anhydrous		Sodium N-sulfanilylacetamide	C8H9N2NaO3S	PQMSFAORUFMASU-UHFFFAOYSA-M	Sodium sulfacetamide	InChI=1S/C8H10N2O3S.Na/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8;/h2-5H,9H2,1H3,(H,10,11);/q;+1/p-1	sodium acetyl[(4-aminophenyl)sulfonyl]azanide	N(1)-acetylsulfanilamide sodium	Sodium sulfanilylacetamide	N(1)-acetylsulfanilamide sodium salt	Sulfacetamide sodium	N-Sulfanilylacetamide, sodium salt	[Na+].CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	Sulphacetamide sodium	236.22300				kegg	C08051;	;formula	C8H9N2NaO3S;	;patent	US2011223261;	;cas	127-56-0;	;drugbank	DB00634;	;pmid	20073032	20232584	22267451	20729951	19330270	21637903	1133718	21436973	21925368	19271381	20447033;	;reaxys	4220398
chebi:105564				1-(2-ethyl-6-methylphenyl)-3-[(1-methyl-2-pyrrolyl)methyl]thiourea		287.425	XUAZDDKUQXFIIH-UHFFFAOYSA-N	CCC1=CC=CC(=C1NC(=S)NCC2=CC=CN2C)C	InChI=1S/C16H21N3S/c1-4-13-8-5-7-12(2)15(13)18-16(20)17-11-14-9-6-10-19(14)3/h5-10H,4,11H2,1-3H3,(H2,17,18,20)	C16H21N3S				lincs	LSM-16927;	;formula	C16H21N3S
chebi:61013				O(6)-ethyl-2'-deoxyguanosine		9-(2-deoxy-beta-D-erythro-pentofuranosyl)-6-ethoxy-9H-purin-2-amine	CCOc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1	InChI=1S/C12H17N5O4/c1-2-20-11-9-10(15-12(13)16-11)17(5-14-9)8-3-6(19)7(4-18)21-8/h5-8,18-19H,2-4H2,1H3,(H2,13,15,16)/t6-,7+,8+/m0/s1	O(6)-Ethyldeoxyguanosine	2'-Deoxy-O(6)-ethylguanosine	O(6)-Ethyl-2'-deoxyguanosine	AQRYUWBBKDNOHV-XLPZGREQSA-N	C12H17N5O4	295.29450		chebi:19254		cas	50704-46-6;	;reaxys	1158082;	;formula	C12H17N5O4;	;pmid	2441745	4776868
chebi:31937				Ornoprostil		C23H38O6	Ornoprostil				cas	70667-26-4;	;kegg	D01869;	;formula	C23H38O6
chebi:110248				N-[(1R,3R,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C28H32N2O5	HDZKHFXEQLFVHO-FNIBFVHZSA-N	InChI=1S/C28H32N2O5/c31-16-25-28-23(22-12-20(7-8-24(22)35-28)29-26(32)11-17-5-6-17)13-21(34-25)14-27(33)30-10-9-18-3-1-2-4-19(18)15-30/h1-4,7-8,12,17,21,23,25,28,31H,5-6,9-11,13-16H2,(H,29,32)/t21-,23-,25-,28+/m1/s1	476.565	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)N5CCC6=CC=CC=C6C5				lincs	LSM-21697;	;formula	C28H32N2O5
chebi:119316				LSM-30765		InChI=1S/C28H35N3O5/c1-18-14-31(19(2)16-32)27(33)26-25(22-12-8-9-13-23(22)30(26)4)21-11-7-6-10-20(21)17-36-24(18)15-29(3)28(34)35-5/h6-13,18-19,24,32H,14-17H2,1-5H3/t18-,19+,24+/m0/s1	493.596	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OC)C4=CC=CC=C4N2C)[C@H](C)CO	LYNAFNWAMBCYIK-XLNZFTOWSA-N	C28H35N3O5		chebi:46867		lincs	LSM-30765;	;formula	C28H35N3O5
chebi:99301				2-[(1S,3R,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		InChI=1S/C24H28FN3O5/c1-2-9-26-22(30)12-15-11-17-16-10-14(7-8-20(16)33-23(17)21(13-29)32-15)27-24(31)28-19-6-4-3-5-18(19)25/h3-8,10,15,17,21,23,29H,2,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t15-,17+,21+,23-/m1/s1	C24H28FN3O5	CCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4F	457.496	KFOACEMMMUKWEO-PADGLLGNSA-N				lincs	LSM-10680;	;formula	C24H28FN3O5
chebi:81616				1-Hydroxypyrene-6,7-oxide		ICDHGNQFNWCXKM-UHFFFAOYSA-N	C16H10O2	InChI=1S/C16H10O2/c17-12-6-3-8-1-5-11-15-9(7-13-16(11)18-13)2-4-10(12)14(8)15/h1-7,13,16-17H	Oc1ccc2ccc3C4OC4C=c4ccc1c2c34	234.24940		chebi:25962		kegg	C18265;	;formula	C16H10O2
chebi:99513				2-[[(5S,6R,9R)-5-methoxy-14-[[(2-methoxyanilino)-oxomethyl]amino]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]methyl]benzoic acid		HNLXCYPKRTVEFJ-NPKFRGRUSA-N	InChI=1S/C33H40N4O7/c1-21-17-37(18-23-10-6-7-11-25(23)32(39)40)22(2)20-44-29-16-24(14-15-26(29)31(38)36(3)19-30(21)43-5)34-33(41)35-27-12-8-9-13-28(27)42-4/h6-16,21-22,30H,17-20H2,1-5H3,(H,39,40)(H2,34,35,41)/t21-,22-,30-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4C(=O)O	604.695	C33H40N4O7		chebi:24995		lincs	LSM-10892;	;formula	C33H40N4O7
chebi:110594				N-[(4S,7S,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		InChI=1S/C27H43N3O5/c1-19-14-30(15-21-9-7-6-8-10-21)20(2)17-35-24-12-11-22(28-26(31)18-33-4)13-23(24)27(32)29(3)16-25(19)34-5/h11-13,19-21,25H,6-10,14-18H2,1-5H3,(H,28,31)/t19-,20-,25-/m0/s1	BLKNSIVDUMMEFS-RLSLOFABSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3	C27H43N3O5	489.648		chebi:24995		lincs	LSM-22039;	;formula	C27H43N3O5
chebi:17291		chebi:21292	chebi:43743	chebi:13101	chebi:6217		L-fuconic acid		180.15588	NBFWIISVIFCMDK-RSJOWCBRSA-N	C6H12O6	6-deoxy-L-galactonic acid	InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4+,5-/m0/s1	L-Fuconate	C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O	L-fuconic acid		chebi:24116		beilstein	1724572;	;cas	26372-13-4;	;kegg	C01720;	;formula	C6H12O6
chebi:34505				8-epi-prostaglandin F2alpha		8-Isoprostaglandin F2alpha	CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\\C=C/CCCC(O)=O	(5Z,13E,15S)-9alpha,11alpha,15-trihydroxy-8beta-prosta-5,13-dien-1-oic acid	8-Epi-prostaglandin F2alpha	354.48096	C20H34O5	InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1	8-Iso-PGF2alpha	8-Isoprostane	PXGPLTODNUVGFL-NAPLMKITSA-N	8-Epiprostaglandin F2alpha	8-epi-Prostaglandin F2alpha	9,11,15-Trihydroxy-prosta-5,13-dien-1-oic acid	8-iso-PGF2alpha-III	8-epi-PGF2alpha		chebi:26347		kegg	C13809;	;hmdb	HMDB05083;	;formula	C20H34O5;	;lipid_maps_instance	LMFA03110001;	;cas	27415-26-5;	;pmid	9853769	12869634	10711349	11309241	18455148	12023538	9733362	14504139	15528403	11290373	15363966	14718263	11442801	12626646;	;reaxys	7170215
chebi:50573				octadec-2-enoic acid		octadec-2-enoic acid	C18:1, n-16	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)	2-octadecenoic acids	2-octadecenic acid	LKOVPWSSZFDYPG-UHFFFAOYSA-N	octadec-2-enoic acids	Octadec-2-ensaeure	282.46136	2-Octadecensaeure	C18H34O2	2-octadecenoic acid	[H]C(CCCCCCCCCCCCCCC)=C([H])C(O)=O		chebi:25634	chebi:79020		reaxys	1725693;	;formula	C18H34O2
chebi:102459				2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		C23H27N3O4	409.479	InChI=1S/C23H27N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-12,16,19-21,27H,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19+,20+,21+/m1/s1	GWEQQAXOIQTOQH-SEVLPDGMSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3				lincs	LSM-13810;	;formula	C23H27N3O4
chebi:118463				N-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]cyclobutanecarboxamide		WTINLZZCKOEXLA-QJPTWQEYSA-N	256.342	C1CC(C1)C(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCN	InChI=1S/C13H24N2O3/c14-7-6-10-4-5-11(12(8-16)18-10)15-13(17)9-2-1-3-9/h9-12,16H,1-8,14H2,(H,15,17)/t10-,11+,12+/m0/s1	C13H24N2O3				lincs	LSM-29912;	;formula	C13H24N2O3
chebi:133491				alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-)		1290.582	alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol	WZXSCLOEBAZOTJ-ATDYAINCSA-L	O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O[C@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)O)CO)([O-])=O)([O-])=O)C/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)/C)/C)/C)/C)/C)/C	C69H113NO17P2	InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69-/m1/s1				metacyc	CPD-19418;	;formula	C69H113NO17P2
chebi:110707				N-[(4S,7S,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4	ZNOAHICTVVWKDV-KXNSMUHISA-N	C26H34N4O6	498.572	InChI=1S/C26H34N4O6/c1-15-12-30(25(32)18-6-7-18)16(2)14-35-22-9-8-19(27-24(31)21-10-17(3)36-28-21)11-20(22)26(33)29(4)13-23(15)34-5/h8-11,15-16,18,23H,6-7,12-14H2,1-5H3,(H,27,31)/t15-,16-,23-/m0/s1		chebi:24995		lincs	LSM-22152;	;formula	C26H34N4O6
chebi:20832				9-phenanthryl sulfate		9-phenanthrylsulfate	[O-]S(=O)(=O)Oc1cc2ccccc2c2ccccc12	InChI=1S/C14H10O4S/c15-19(16,17)18-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,(H,15,16,17)/p-1	C14H9O4S	YOZPSKKPTONSSV-UHFFFAOYSA-M	9-phenanthryl sulfate	273.28486		chebi:25964		um-bbd_compid	c0529;	;formula	C14H9O4S
chebi:100097				2-[(3R,6aR,8R,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide		C24H35FN2O6S	C1CCC(CC1)CNC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3S(=O)(=O)C4=CC=C(C=C4)F)O	498.610	InChI=1S/C24H35FN2O6S/c25-18-6-9-21(10-7-18)34(30,31)27-14-19(28)15-32-16-23-22(27)11-8-20(33-23)12-24(29)26-13-17-4-2-1-3-5-17/h6-7,9-10,17,19-20,22-23,28H,1-5,8,11-16H2,(H,26,29)/t19-,20-,22-,23+/m1/s1	CDWYTZLAFHIRLQ-PRTQVNTJSA-N		chebi:35358		lincs	LSM-11476;	;formula	C24H35FN2O6S
chebi:116030				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		391.505	C21H33N3O4	NNLGSVIPEFKMPH-YZVOILCLSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@@H]([C@@H](CN(C2=O)C)OC)C)C	InChI=1S/C21H33N3O4/c1-6-7-20(25)23-16-8-9-18-17(10-16)21(26)24(4)12-19(27-5)14(2)11-22-15(3)13-28-18/h8-10,14-15,19,22H,6-7,11-13H2,1-5H3,(H,23,25)/t14-,15-,19+/m0/s1		chebi:24995		lincs	LSM-27486;	;formula	C21H33N3O4
chebi:102390				2-[(2R,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide		RVSYYJUWHXUHRD-AYBZRNKSSA-N	469.554	InChI=1S/C21H31N3O7S/c1-4-32(27,28)23-14-5-8-18-16(11-14)21(26)24(2)17-7-6-15(31-19(17)13-30-18)12-20(25)22-9-10-29-3/h5,8,11,15,17,19,23H,4,6-7,9-10,12-13H2,1-3H3,(H,22,25)/t15-,17+,19+/m1/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@H](CC[C@@H](O3)CC(=O)NCCOC)N(C2=O)C	C21H31N3O7S		chebi:35358		lincs	LSM-13741;	;formula	C21H31N3O7S
chebi:105027				1-[3-(4-phenylphenoxy)propyl]-1,2,4-triazole		HIDHFMMPDIACKQ-UHFFFAOYSA-N	279.337	InChI=1S/C17H17N3O/c1-2-5-15(6-3-1)16-7-9-17(10-8-16)21-12-4-11-20-14-18-13-19-20/h1-3,5-10,13-14H,4,11-12H2	C1=CC=C(C=C1)C2=CC=C(C=C2)OCCCN3C=NC=N3	C17H17N3O				lincs	LSM-16390;	;formula	C17H17N3O
chebi:3502				Cefozopran		InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/b24-11-/t12-,17-/m1/s1	C19H17N9O5S2	QDUIJCOKQCCXQY-WHJQOFBOSA-N	Cefozopran	SCE 2787	CO\\N=C(/C(=O)N[C@H]1[C@H]2SCC(C[n+]3ccn4ncccc34)=C(N2C1=O)C([O-])=O)c1nsc(N)n1		chebi:23066		cas	113359-04-9;	;kegg	C11203	D01052;	;formula	C19H17N9O5S2
chebi:115347				N-[(5S,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		GETIABPODKAIIC-STXHMFSFSA-N	InChI=1S/C22H33N3O5/c1-7-21(27)23-17-8-9-18-19(10-17)30-13-15(3)25(16(4)26)11-14(2)20(29-6)12-24(5)22(18)28/h8-10,14-15,20H,7,11-13H2,1-6H3,(H,23,27)/t14-,15-,20-/m1/s1	C22H33N3O5	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C	419.515		chebi:24995		lincs	LSM-26804;	;formula	C22H33N3O5
chebi:123820				1-(4-fluorophenyl)-3-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C29H41FN4O5	InChI=1S/C29H41FN4O5/c1-19-17-34(20(2)18-35)28(36)25-15-24(33-29(37)32-23-10-8-22(30)9-11-23)12-13-26(25)39-21(3)7-5-6-14-38-27(19)16-31-4/h8-13,15,19-21,27,31,35H,5-7,14,16-18H2,1-4H3,(H2,32,33,37)/t19-,20+,21-,27+/m0/s1	544.659	QNMRQELCDYNENZ-ZZWZOVRCSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-35262;	;formula	C29H41FN4O5
chebi:121449				2-(3,5-dinitrophenyl)-3-(2-phenylethyl)imidazo[4,5-b]quinoxaline		440.412	C23H16N6O4	C1=CC=C(C=C1)CCN2C(=NC3=NC4=CC=CC=C4N=C32)C5=CC(=CC(=C5)[N+](=O)[O-])[N+](=O)[O-]	WLAPZCBPXKAQTR-UHFFFAOYSA-N	InChI=1S/C23H16N6O4/c30-28(31)17-12-16(13-18(14-17)29(32)33)22-26-21-23(25-20-9-5-4-8-19(20)24-21)27(22)11-10-15-6-2-1-3-7-15/h1-9,12-14H,10-11H2				lincs	LSM-32892;	;formula	C23H16N6O4
chebi:69513				1,3,6-trihydroxy-2-hydroxymethyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-beta-D-glucopyranoside		CC(=O)OC[C@H]1O[C@@H](Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(O)c2CO)[C@H](O)[C@@H](O)[C@@H]1O	4,7-dihydroxy-3-(hydroxymethyl)-9,10-dioxo-9,10-dihydroanthracen-2-yl 6-O-acetyl-beta-D-glucopyranoside	InChI=1S/C23H22O12/c1-8(25)33-7-15-20(30)21(31)22(32)23(35-15)34-14-5-12-16(19(29)13(14)6-24)18(28)10-3-2-9(26)4-11(10)17(12)27/h2-5,15,20-24,26,29-32H,6-7H2,1H3/t15-,20-,21+,22-,23-/m1/s1	ULHSDDHTXWHHDP-NOGCDZMRSA-N	C23H22O12	490.41360		chebi:47622	chebi:37484	chebi:22798		reaxys	22020818;	;formula	C23H22O12;	;pmid	21973054
chebi:16558		chebi:9659	chebi:15253		triacetic acid		C6H8O4	ILJSQTXMGCGYMG-UHFFFAOYSA-N	InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)	144.12532	3,5-dioxohexanoic acid	Triacetate	CC(=O)CC(=O)CC(O)=O	triacetic acid		chebi:67265	chebi:35951		cas	2140-49-0;	;beilstein	1761209;	;kegg	C01757;	;formula	C6H8O4
chebi:59048				alpha-D-GalpNAc-(1->2)-alpha-L-Fucp-(1->3)-[beta-D-GalpNAc-(1->4)]-beta-D-Glcp-(1->3)-D-GalNAc-ol		Gp-1beta-b6	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactitol	GalNAcbeta(1->4)[GalNAcalpha(1->2)Fucalpha(1->3)]GlcNAcbeta(1->3)GalNAc-ol	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O	beta-D-GalpNAc-(1->4)-[alpha-D-GalpNAc-1->2-alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-D-GalNAc-ol	GalNAc(alpha1->2)Fuc(alpha1->3)[GalNAc(beta1->4)]GlcNAc(beta1->3)GalNAc-ol	GalNAc(alpha1-2)Fuc(alpha1-3)[GalNAc(beta1-4)]GlcNAc(beta1-3)GalNAc-ol	SBWVKIQIIRVDFC-YDJKHBCDSA-N	C38H66N4O25	GalNAcbeta(1-4)[GalNAcalpha(1-2)Fucalpha(1-3)]GlcNAcbeta(1-3)GalNAc-ol	InChI=1S/C38H66N4O25/c1-11-24(53)30(59)34(67-36-22(41-14(4)50)29(58)27(56)19(9-46)62-36)38(60-11)66-33-23(42-15(5)51)37(64-31(25(54)17(52)7-44)16(6-43)39-12(2)48)63-20(10-47)32(33)65-35-21(40-13(3)49)28(57)26(55)18(8-45)61-35/h11,16-38,43-47,52-59H,6-10H2,1-5H3,(H,39,48)(H,40,49)(H,41,50)(H,42,51)/t11-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36+,37-,38-/m0/s1	978.94240				pmid	2229011;	;formula	C38H66N4O25
chebi:78618				L-alpha-D-Hepp-(1->7)-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-alpha-Kdo		814.69170	L-glycero-alpha-D-manno-heptopyranosyl-(1->7)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	C29H50O26	L-alpha-D-Hep-(1->7)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-alpha-Kdo [Click on the icon to display the ASCII name]	OC[C@H](O)[C@H]1O[C@H](OC[C@H](O)[C@H]2O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@H](O)C[C@@](O)(O[C@@H]4[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	L-glycero-alpha-D-manno-heptosyl-(1->7)-L-glycero-alpha-D-manno-heptosyl-(1->3)-L-glycero-alpha-D-manno-heptosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulosonic acid	OAQKHKZLKJZEFZ-BTWUNCABSA-N	InChI=1S/C29H50O26/c30-2-7(34)19-13(40)11(38)15(42)25(50-19)49-5-10(37)21-14(41)12(39)16(43)26(52-21)54-24-17(44)20(8(35)3-31)51-27(18(24)45)53-22-6(33)1-29(48,28(46)47)55-23(22)9(36)4-32/h6-27,30-45,48H,1-5H2,(H,46,47)/t6-,7+,8+,9-,10+,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21-,22-,23-,24+,25+,26-,27-,29-/m1/s1				pmid	24479563;	;formula	C29H50O26
chebi:90102				(2R,4S)-rose oxide		(2R,4S)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran	C1CO[C@H](C[C@H]1C)C=C(C)C	(2R,4S)-(+)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran	154.250	CZCBTSFUTPZVKJ-UWVGGRQHSA-N	C10H18O	InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10-/m0/s1	(+)-(2R,4S)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran	cis-(+)-rose oxide	(+)-cis-rose oxide		chebi:90075		cas	4610-11-1;	;reaxys	1281401;	;formula	C10H18O;	;pmid	25911965
chebi:18837				(nitroamino)methylformamide		(nitroamino)methylformamide		chebi:24079		um-bbd_compid	c0797
chebi:75691				malvidin 3-O-(6-O-(Z)-4-coumaroyl-beta-D-glucoside)		malvidin-3-O-(6-O-cis-p-coumaryl-beta-D-glucoside)	5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenium-3-yl 6-O-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]--beta-D-glucopyranoside	COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\\C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	HXQOVGDXCHFLOP-KWNZYCHBSA-O	C32H31O14	639.58010	InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p+1/t25-,28-,29+,30-,32-/m1/s1		chebi:35618	chebi:22798	chebi:36087		reaxys	9605442;	;formula	C32H31O14
chebi:127765				(1R)-N-(2-fluorophenyl)-1'-[(2-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		LOOFBMLGKLQMBV-VWLOTQADSA-N	C30H28F2N4O4	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)C5=CC=CC=C5F)C(=O)NC6=CC=CC=C6F)CO	InChI=1S/C30H28F2N4O4/c1-34-24-13-18(40-2)11-12-20(24)26-27(34)25(14-37)36(29(39)33-23-10-6-5-9-22(23)32)17-30(26)15-35(16-30)28(38)19-7-3-4-8-21(19)31/h3-13,25,37H,14-17H2,1-2H3,(H,33,39)/t25-/m0/s1	546.566				lincs	LSM-39322;	;formula	C30H28F2N4O4
chebi:83202				pyraoxystrobin		methyl (2E)-2-[2-({[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]oxy}methyl)phenyl]-3-methoxyprop-2-enoate	InChI=1S/C22H21ClN2O4/c1-25-21(12-20(24-25)15-8-10-17(23)11-9-15)29-13-16-6-4-5-7-18(16)19(14-27-2)22(26)28-3/h4-12,14H,13H2,1-3H3/b19-14+	URXNNPCNKVAQRA-XMHGGMMESA-N	methyl (alphaE)-2-[[[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]oxy]methyl]-alpha-(methoxymethylene)benzeneacetate	CO\\C=C(\\C(=O)OC)c1ccccc1COc1cc(nn1C)-c1ccc(Cl)cc1	C22H21ClN2O4	methyl (2E)-2-(2-{[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl}phenyl)-3-methoxyacrylate	412.86600		chebi:86484	chebi:35618	chebi:51702	chebi:25248	chebi:47985		pesticides	pyraoxystrobin;	;formula	C22H21ClN2O4;	;cas	862588-11-2;	;patent	MX2012002637	WO2012045737;	;reaxys	12746868;	;pmid	24752609	24972875
chebi:119768				N-[4-[2-[3-(dimethylsulfamoyl)anilino]-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide		CC(=O)NC1=CC=C(C=C1)C2=NN=C(SC2)NC3=CC(=CC=C3)S(=O)(=O)N(C)C	C19H21N5O3S2	InChI=1S/C19H21N5O3S2/c1-13(25)20-15-9-7-14(8-10-15)18-12-28-19(23-22-18)21-16-5-4-6-17(11-16)29(26,27)24(2)3/h4-11H,12H2,1-3H3,(H,20,25)(H,21,23)	431.535	FRWUUIXIPUZZSW-UHFFFAOYSA-N		chebi:35358		lincs	LSM-31212;	;formula	C19H21N5O3S2
chebi:112657				4,4,4-trifluoro-N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C20H32F3N5O4/c1-14-10-27(15(2)12-29)19(31)5-4-8-28-16(9-24-25-28)13-32-17(14)11-26(3)18(30)6-7-20(21,22)23/h9,14-15,17,29H,4-8,10-13H2,1-3H3/t14-,15+,17+/m0/s1	SUQCROIYCBRRRP-ZMSDIMECSA-N	463.495	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CCC(F)(F)F)[C@H](C)CO	C20H32F3N5O4		chebi:24995		lincs	LSM-24067;	;formula	C20H32F3N5O4
chebi:99092				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		HWYKCLATECFWDF-OHUGHZGNSA-N	InChI=1S/C26H37N3O5S/c1-6-14-29-16-19(2)25(33-5)17-28(4)26(30)23-15-21(12-13-24(23)34-18-20(29)3)27-35(31,32)22-10-8-7-9-11-22/h7-13,15,19-20,25,27H,6,14,16-18H2,1-5H3/t19-,20+,25-/m1/s1	C26H37N3O5S	CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C	503.656		chebi:24995		lincs	LSM-10471;	;formula	C26H37N3O5S
chebi:120897				4-(4-methyl-1-piperidinyl)-5-phenyl-2-(3-pyridinyl)thieno[2,3-d]pyrimidine		InChI=1S/C23H22N4S/c1-16-9-12-27(13-10-16)22-20-19(17-6-3-2-4-7-17)15-28-23(20)26-21(25-22)18-8-5-11-24-14-18/h2-8,11,14-16H,9-10,12-13H2,1H3	386.515	CC1CCN(CC1)C2=C3C(=CSC3=NC(=N2)C4=CN=CC=C4)C5=CC=CC=C5	HKKPMGMJGFXPTP-UHFFFAOYSA-N	C23H22N4S				lincs	LSM-32340;	;formula	C23H22N4S
chebi:113158				N-[2-(4-methoxyphenoxy)ethyl]-5-(4-morpholinyl)-2-nitroaniline		InChI=1S/C19H23N3O5/c1-25-16-3-5-17(6-4-16)27-11-8-20-18-14-15(2-7-19(18)22(23)24)21-9-12-26-13-10-21/h2-7,14,20H,8-13H2,1H3	COC1=CC=C(C=C1)OCCNC2=C(C=CC(=C2)N3CCOCC3)[N+](=O)[O-]	373.404	C19H23N3O5	YYYJTRHICSBNKZ-UHFFFAOYSA-N				lincs	LSM-24569;	;formula	C19H23N3O5
chebi:122159				2-[[(3-methylphenyl)-oxomethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid		InChI=1S/C16H15NO3S/c1-9-4-2-5-10(8-9)14(18)17-15-13(16(19)20)11-6-3-7-12(11)21-15/h2,4-5,8H,3,6-7H2,1H3,(H,17,18)(H,19,20)	C16H15NO3S	CC1=CC=CC(=C1)C(=O)NC2=C(C3=C(S2)CCC3)C(=O)O	301.362	ATOWWQNUFHSVDL-UHFFFAOYSA-N		chebi:22702		lincs	LSM-33602;	;formula	C16H15NO3S
chebi:17586		chebi:3773	chebi:13297	chebi:20881		CoA-glutathione		JYKWMJBUIXNJOG-QEWSFFBISA-N	C31H51N10O22P3S2	CoA-glutathione	Coassg	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	1072.84200	InChI=1S/C31H51N10O22P3S2/c1-31(2,24(47)28(49)35-6-5-18(42)34-7-8-67-68-11-16(27(48)36-9-20(44)45)40-19(43)4-3-15(32)30(50)51)12-60-66(57,58)63-65(55,56)59-10-17-23(62-64(52,53)54)22(46)29(61-17)41-14-39-21-25(33)37-13-38-26(21)41/h13-17,22-24,29,46-47H,3-12,32H2,1-2H3,(H,34,42)(H,35,49)(H,36,48)(H,40,43)(H,44,45)(H,50,51)(H,55,56)(H,57,58)(H2,33,37,38)(H2,52,53,54)/t15-,16-,17+,22+,23+,24-,29+/m0/s1	Coenzyme A-glutathione mixed disulfide	Glutathione-coa mixed disulfide		chebi:35489		cas	6477-52-7;	;beilstein	4902335;	;kegg	C00920;	;formula	C31H51N10O22P3S2
chebi:113463				2-fluoro-N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C22H32FN5O5S/c1-16-12-27(17(2)14-29)22(30)9-6-10-28-18(11-24-25-28)15-33-20(16)13-26(3)34(31,32)21-8-5-4-7-19(21)23/h4-5,7-8,11,16-17,20,29H,6,9-10,12-15H2,1-3H3/t16-,17+,20-/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3F)[C@H](C)CO	MFABSAUNVKQXNQ-QKLQHJQFSA-N	C22H32FN5O5S	497.585		chebi:24995		lincs	LSM-24870;	;formula	C22H32FN5O5S
chebi:120006				N-[3-amino-1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]-3-oxopropyl]-4-bromobenzamide		InChI=1S/C25H25BrN4O5/c1-35-20-9-2-16(3-10-20)12-13-28-21-11-6-18(14-23(21)30(33)34)22(15-24(27)31)29-25(32)17-4-7-19(26)8-5-17/h2-11,14,22,28H,12-13,15H2,1H3,(H2,27,31)(H,29,32)	C25H25BrN4O5	DYNKWWYXPRMXOF-UHFFFAOYSA-N	541.394	COC1=CC=C(C=C1)CCNC2=C(C=C(C=C2)C(CC(=O)N)NC(=O)C3=CC=C(C=C3)Br)[N+](=O)[O-]		chebi:22702		lincs	LSM-31449;	;formula	C25H25BrN4O5
chebi:90827				prostaglandin F2beta(1-)		(5Z,9beta,11alpha,13E,15S)-9,11,15-trihydroxyprosta-5,13-dien-1-oate	PXGPLTODNUVGFL-JZFBHDEDSA-M	[C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@@H](C[C@H]1O)O)C/C=C\\CCCC([O-])=O	(5Z,13E,15S)-9beta,11alpha,15-trihydroxyprosta-5,13-dien-1-oate	353.474	InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18+,19+/m0/s1	C20H33O5		chebi:59326		formula	C20H33O5
chebi:52612				N,N',N''-tris(3-pyridyl)benzene-1,3,5-tricarboxamide		C24H18N6O3	N,N',N''-tris(3-pyridinyl)-1,3,5-benzenetricarboxamide	LIESXEPMSSBHNG-UHFFFAOYSA-N	InChI=1S/C24H18N6O3/c31-22(28-19-4-1-7-25-13-19)16-10-17(23(32)29-20-5-2-8-26-14-20)12-18(11-16)24(33)30-21-6-3-9-27-15-21/h1-15H,(H,28,31)(H,29,32)(H,30,33)	N,N',N''-tris(pyridin-3-yl)benzene-1,3,5-tricarboxamide	O=C(Nc1cccnc1)c1cc(cc(c1)C(=O)Nc1cccnc1)C(=O)Nc1cccnc1	438.43810		chebi:50666		formula	C24H18N6O3
chebi:4653				dipyridamole		Dipyudamine	2,2',2'',2'''-[(4,8-dipiperidin-1-ylpyrimido[5,4-d]pyrimidine-2,6-diyl)dinitrilo]tetraethanol	IZEKFCXSFNUWAM-UHFFFAOYSA-N	Curantyl	C24H40N8O4	Cardoxin	Dypyridamol	Persantin	dipyridamolum	504.62592	dipiridamol	Dipyridamine	OCCN(CCO)c1nc(N2CCCCC2)c2nc(nc(N3CCCCC3)c2n1)N(CCO)CCO	InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2	dipyridamole	Cleridium 150				wikipedia	Dipyridamole;	;beilstein	0068373;	;lincs	LSM-3927;	;kegg	D00302;	;formula	C24H40N8O4;	;drugbank	DB00975;	;cas	58-32-2;	;patent	US3031450	GB807826;	;pmid	11709364	11098344;	;reaxys	68373
chebi:88743				Diphenol glucuronide		C12H14O8	C=1(C(=CC=CC1)O)O[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)C(O)=O	InChI=1S/C12H14O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m1/s1	ICPYZFZFSLTYID-GPTQDWHKSA-N	(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(2-hydroxyphenoxy)oxane-2-carboxylic acid	286.235		chebi:24302		hmdb	HMDB59998;	;pmid	22827565;	;formula	C12H14O8
chebi:126965				LSM-38528		C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C)OC	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21-,22+,23+/m1/s1	KBGVHZBKJITMSF-FFLNWOAESA-N	473.563		chebi:24995		lincs	LSM-38528;	;formula	C25H35N3O6
chebi:112074				N-[(4R,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4	InChI=1S/C29H39N3O4/c1-20-16-32(17-23-10-11-23)21(2)19-36-26-13-12-24(30-28(33)14-22-8-6-5-7-9-22)15-25(26)29(34)31(3)18-27(20)35-4/h5-9,12-13,15,20-21,23,27H,10-11,14,16-19H2,1-4H3,(H,30,33)/t20-,21-,27-/m1/s1	CVHVMLMNHJNHLJ-LGVUCKNBSA-N	C29H39N3O4	493.639		chebi:24995		lincs	LSM-23487;	;formula	C29H39N3O4
chebi:113638				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		476.568	InChI=1S/C27H32N4O4/c1-17-15-31(18(2)16-32)26(33)21-11-7-13-23(25(21)35-24(17)14-28-3)30-27(34)29-22-12-6-9-19-8-4-5-10-20(19)22/h4-13,17-18,24,28,32H,14-16H2,1-3H3,(H2,29,30,34)/t17-,18+,24+/m1/s1	KUARZOKVBLHXEU-YTZAWJCFSA-N	C27H32N4O4	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CNC)[C@@H](C)CO				lincs	LSM-25070;	;formula	C27H32N4O4
chebi:99548				LSM-10927		CCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@H]1N2CCC(F)(F)F)CO	KIAQQOUXENLKMW-IJXRJRJASA-N	InChI=1S/C23H26F3N3O3/c1-2-27-21(31)19-16(13-30)18-12-29-17(20(19)28(18)11-10-23(24,25)26)9-8-15(22(29)32)14-6-4-3-5-7-14/h3-9,16,18-20,30H,2,10-13H2,1H3,(H,27,31)/t16-,18-,19+,20+/m0/s1	449.467	C23H26F3N3O3				lincs	LSM-10927;	;formula	C23H26F3N3O3
chebi:108630				1-[[(2S,3S)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		LNIIROWVVFKABQ-WZOHSFFVSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	InChI=1S/C27H38N4O6S/c1-18(2)28-27(34)30(5)16-25-19(3)15-31(20(4)17-32)26(33)14-21-13-22(11-12-24(21)37-25)29-38(35,36)23-9-7-6-8-10-23/h6-13,18-20,25,29,32H,14-17H2,1-5H3,(H,28,34)/t19-,20+,25+/m0/s1	546.681	C27H38N4O6S		chebi:35358		lincs	LSM-20030;	;formula	C27H38N4O6S
chebi:87121				bisanhydrobacterioruberin		C50H72O2	InChI=1S/C50H72O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-34,37-38,47-48,51-52H,35-36H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,37-33+,38-34+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1	CC(C)=CC[C@@H](\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O	705.10550	(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30S)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,31-diol	YSNDIOZFQNZVGY-SOGLEDDYSA-N	bisanhydrobacterioruberin		chebi:26878		pmid	22805960	971466	24672517	20362434	540255	1211003	25712483;	;agr	IND44746329;	;formula	C50H72O2;	;cas	30403-59-9;	;metacyc	CPD-18008;	;knapsack	C00023095;	;reaxys	7912396
chebi:99362				LSM-10741		InChI=1S/C28H27FN2O4/c1-35-28(34)25-21(17-32)24-16-31-23(26(25)30(24)15-20-9-5-6-10-22(20)29)14-13-19(27(31)33)12-11-18-7-3-2-4-8-18/h2-14,21,24-26,32H,15-17H2,1H3/t21-,24-,25+,26+/m1/s1	XEFNAFZLQRVNGC-AFQFEXIYSA-N	C28H27FN2O4	474.524	COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C=CC4=CC=CC=C4)[C@@H]1N2CC5=CC=CC=C5F)CO		chebi:33575		lincs	LSM-10741;	;formula	C28H27FN2O4
chebi:129245				LSM-40796		C25H30N4O2	CEWJYQYGXCECNS-VWNXMTODSA-N	InChI=1S/C25H30N4O2/c1-2-3-18-6-8-21(9-7-18)24-22(14-30)29(13-20-11-26-17-27-12-20)25(24)15-28(16-25)23(31)10-19-4-5-19/h2-3,6-9,11-12,17,19,22,24,30H,4-5,10,13-16H2,1H3/t22-,24+/m1/s1	418.532	CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)CC4CC4)CC5=CN=CN=C5)CO				lincs	LSM-40796;	;formula	C25H30N4O2
chebi:19952				3-[(4-[(3-oxopropyl)amino]butyl)amino]propionaldehyde		3-[(4-[(3-oxopropyl)amino]butyl)amino]propionaldehyde		chebi:26282		
chebi:69211				tumonoic acid F		InChI=1S/C21H37NO5/c1-5-6-7-8-9-10-12-15(2)19(27-17(4)23)16(3)20(24)22-14-11-13-18(22)21(25)26/h15-16,18-19H,5-14H2,1-4H3,(H,25,26)/t15?,16-,18-,19-/m0/s1	C21H37NO5	PFYSYVJVRRSPAP-PVRLSMEHSA-N	CCCCCCCCC(C)[C@H](OC(C)=O)[C@H](C)C(=O)N1CCC[C@H]1C(O)=O	(2S)-1-[(2S,3S)-3-acetyloxy-2,4-dimethyldodecanoyl]pyrrolidine-2-carboxylic acid	383.52220		chebi:51569		pmid	21751786;	;formula	C21H37NO5
chebi:23252				cinnamic acids				chebi:79020		formula	
chebi:124659				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		608.728	InChI=1S/C36H40N4O5/c1-24-21-40(25(2)23-41)35(43)20-28-19-29(37-34(42)18-26-10-5-4-6-11-26)16-17-32(28)45-33(24)22-39(3)36(44)38-31-15-9-13-27-12-7-8-14-30(27)31/h4-17,19,24-25,33,41H,18,20-23H2,1-3H3,(H,37,42)(H,38,44)/t24-,25+,33+/m0/s1	FXBHDARRFHJBOY-JQASONJCSA-N	C36H40N4O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO				lincs	LSM-36101;	;formula	C36H40N4O5
chebi:65055				1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)		C28H51O13PR	1-stearoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)	1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol	1-stearoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O		chebi:57880		formula	C28H51O13PR
chebi:62458				sophoradiol		InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27+,28-,29+,30+/m0/s1	ZEGUWBQDYDXBNS-FVFJQADASA-N	C30H50O2	sophoradiol	442.71680	[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C	olean-12-ene-3beta,22beta-diol	(3beta,22beta)-olean-12-ene-3,22-diol		chebi:35681		metacyc	CPD-7609;	;cas	6822-47-5;	;pmid	12951488	16478469;	;formula	C30H50O2;	;reaxys	3039227
chebi:48972				3-nitroanisole		3-Methoxynitrobenzene	1-methoxy-3-nitrobenzene	m-Methoxynitrobenzene	InChI=1S/C7H7NO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3	m-Nitroanisole	COc1cccc(c1)[N+]([O-])=O	WGYFINWERLNPHR-UHFFFAOYSA-N	Methyl m-nitrophenyl ether	153.13542	C7H7NO3		chebi:48974		beilstein	1865326;	;cas	555-03-3;	;reaxys	1865326;	;formula	C7H7NO3
chebi:25903				peptide antibiotic		peptide antibiotics		chebi:16670		
chebi:130221				(3aR,4R,9bS)-8-[3-[dimethylamino(oxo)methyl]phenyl]-4-(hydroxymethyl)-N-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		InChI=1S/C30H34N4O4/c1-32(2)29(36)21-7-5-6-19(16-21)20-8-13-26-25(17-20)28-24(27(18-35)33(26)3)14-15-34(28)30(37)31-22-9-11-23(38-4)12-10-22/h5-13,16-17,24,27-28,35H,14-15,18H2,1-4H3,(H,31,37)/t24-,27-,28-/m0/s1	SYBCXYDZMLYAOB-WIRXVTQYSA-N	514.616	C30H34N4O4	CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC(=CC=C4)C(=O)N(C)C)C(=O)NC5=CC=C(C=C5)OC)CO				lincs	LSM-41770;	;formula	C30H34N4O4
chebi:121194				N'-(2-propoxyphenyl)-2-butenediamide		ATRRQBZUOKATSJ-UHFFFAOYSA-N	248.278	InChI=1S/C13H16N2O3/c1-2-9-18-11-6-4-3-5-10(11)15-13(17)8-7-12(14)16/h3-8H,2,9H2,1H3,(H2,14,16)(H,15,17)	C13H16N2O3	CCCOC1=CC=CC=C1NC(=O)C=CC(=O)N		chebi:13248		lincs	LSM-32637;	;formula	C13H16N2O3
chebi:46938				zebularine		228.20206	1-beta-D-ribofuranosylpyrimidin-2(1H)-one	pyrimidin-2-one beta-ribofuranoside	1-beta-D-ribofuranosyl-2(1H)-pyrimidinone	InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cccnc1=O	Zebularine	C9H12N2O5	pyrimidin-2-one ribonucleoside	RPQZTTQVRYEKCR-WCTZXXKLSA-N	pyrimidin-2-one beta-D-ribofuranoside		chebi:39446		cas	3690-10-6;	;drugbank	DB03068;	;lincs	LSM-36362;	;beilstein	751056;	;formula	C9H12N2O5
chebi:84558				4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate(2-)		CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OCCCN)O[C@@H]1CO	3-aminopropyl 4-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosylphospho)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl phosphate	639.43970	3-aminopropyl 4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl phosphate	4-O-(N-acetyl-alpha-D-glucosaminylphospho)-N-acetyl-alpha-D-glucosaminyl 3-aminopropyl phosphate	C19H35N3O17P2	3-aminopropyl 1-O-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl phosphate 4-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl phosphate)]	VQWMTLRMWBTVLK-DEIGWAEKSA-L	InChI=1S/C19H37N3O17P2/c1-8(25)21-12-15(28)14(27)10(6-23)35-18(12)39-41(32,33)37-17-11(7-24)36-19(13(16(17)29)22-9(2)26)38-40(30,31)34-5-3-4-20/h10-19,23-24,27-29H,3-7,20H2,1-2H3,(H,21,25)(H,22,26)(H,30,31)(H,32,33)/p-2/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-/m1/s1				pmid	25383107;	;formula	C19H35N3O17P2
chebi:104954				N-(3-isoxazolyl)-1,3-benzodioxole-5-carboxamide		InChI=1S/C11H8N2O4/c14-11(12-10-3-4-17-13-10)7-1-2-8-9(5-7)16-6-15-8/h1-5H,6H2,(H,12,13,14)	232.193	JSXLYSPMECKBPV-UHFFFAOYSA-N	C11H8N2O4	C1OC2=C(O1)C=C(C=C2)C(=O)NC3=NOC=C3				lincs	LSM-16317;	;formula	C11H8N2O4
chebi:130549				1-cyclohexyl-3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		586.745	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@H](C)CO	C30H42N4O6S	InChI=1S/C30H42N4O6S/c1-20-13-15-24(16-14-20)41(38,39)33(4)18-27-21(2)17-34(22(3)19-35)29(36)25-11-8-12-26(28(25)40-27)32-30(37)31-23-9-6-5-7-10-23/h8,11-16,21-23,27,35H,5-7,9-10,17-19H2,1-4H3,(H2,31,32,37)/t21-,22+,27-/m0/s1	YSGLYMRBMQFYDJ-XXAUWVGASA-N		chebi:35358		lincs	LSM-42098;	;formula	C30H42N4O6S
chebi:101729				2-fluoro-N-[(2S,3R)-4-[(4-fluorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzamide		InChI=1S/C23H30F2N2O5S/c1-16(22(32-4)14-26(3)23(29)20-7-5-6-8-21(20)25)13-27(17(2)15-28)33(30,31)19-11-9-18(24)10-12-19/h5-12,16-17,22,28H,13-15H2,1-4H3/t16-,17+,22-/m1/s1	C23H30F2N2O5S	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@@H](CN(C)C(=O)C2=CC=CC=C2F)OC	PIEMZAFCKVBYBS-HYFFOGBASA-N	484.558		chebi:35358		lincs	LSM-13091;	;formula	C23H30F2N2O5S
chebi:63535				ganglioside derivative		ganglioside derivatives		chebi:36520		formula	
chebi:112484				(8S,9R)-9-[[cyclopentylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3CCCC3)[C@H](C)CO	421.578	KPNJMWZAUKOQSY-UEXGIBASSA-N	InChI=1S/C22H39N5O3/c1-17-12-26(18(2)15-28)22(29)9-6-10-27-20(11-23-24-27)16-30-21(17)14-25(3)13-19-7-4-5-8-19/h11,17-19,21,28H,4-10,12-16H2,1-3H3/t17-,18+,21-/m0/s1	C22H39N5O3		chebi:24995		lincs	LSM-23896;	;formula	C22H39N5O3
chebi:77382				beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo		2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->5)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-L-erythro-hex-2-ulopyranosonic acid	NKNWYGUTMQXMGK-MMPXUFKBSA-N	beta-D-Glc-(1->4)-[alpha-D-GlcNAc-(1->2)-3-PEA-L-alpha-D-Hep-(1->3)]-L-alpha-D-Hep-(1->5)-Kdo [Click on the icon to display the ASCII name]	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)CC(O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO	C36H61NO30	InChI=1S/C36H61NO30/c1-8(43)37-15-18(50)16(48)13(6-41)59-31(15)65-29-21(53)20(52)24(10(45)3-38)61-34(29)64-28-23(55)33(62-25-9(44)2-36(58,35(56)57)67-27(25)12(47)5-40)63-26(11(46)4-39)30(28)66-32-22(54)19(51)17(49)14(7-42)60-32/h9-34,38-42,44-55,58H,2-7H2,1H3,(H,37,43)(H,56,57)/t9-,10+,11+,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23+,24-,25-,26-,27-,28-,29+,30-,31-,32+,33+,34-,36?/m1/s1	N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl-(1->3)-[beta-D-glucosyl-(1->4)]-L-glycero-alpha-D-manno-heptosyl-(1->5)-3-deoxy-D-manno-oct-2-ulosonic acid	987.85820	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-D-manno-oct-2-ulopyranosonic acid				pmid	24013955;	;formula	C36H61NO30
chebi:81534				2,2',4,4',5,5'-Hexabromodiphenyl ether		C12H4Br6O	InChI=1S/C12H4Br6O/c13-5-1-9(17)11(3-7(5)15)19-12-4-8(16)6(14)2-10(12)18/h1-4H	643.58400	BDE 153	Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br	RZXIRSKYBISPGF-UHFFFAOYSA-N		chebi:35618		cas	68631-49-2;	;kegg	C18137;	;formula	C12H4Br6O
chebi:100017				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		C27H28N4O5	InChI=1S/C27H28N4O5/c32-16-24-27-22(13-20(35-24)14-25(33)30-15-19-3-1-2-8-29-19)21-12-18(4-5-23(21)36-27)31-26(34)11-17-6-9-28-10-7-17/h1-10,12,20,22,24,27,32H,11,13-16H2,(H,30,33)(H,31,34)/t20-,22+,24+,27-/m0/s1	NURZYHIHZDJTSB-YRGRZTQCSA-N	C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCC5=CC=CC=N5	488.536				lincs	LSM-11396;	;formula	C27H28N4O5
chebi:116353				2-(trifluoromethyl)-3-imidazo[1,2-a]pyrimidinecarboxylic acid ethyl ester		InChI=1S/C10H8F3N3O2/c1-2-18-8(17)6-7(10(11,12)13)15-9-14-4-3-5-16(6)9/h3-5H,2H2,1H3	ZBJBMDGMSVPMCB-UHFFFAOYSA-N	C10H8F3N3O2	CCOC(=O)C1=C(N=C2N1C=CC=N2)C(F)(F)F	259.185				lincs	LSM-27807;	;formula	C10H8F3N3O2
chebi:75841				1,2,3-tripalmitoleoylglycerol		1,2,3-tri-(9Z)-hexadecenoylglycerol	801.27260	C51H92O6	CCCCCC\\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\\C=C/CCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCC	SKGWNZXOCSYJQL-BUTYCLJRSA-N	TG(16:1/16:1/16:1)	TG [16:1(omega-7)/16:1(omega-7)/16:1(omega-7)]	propane-1,2,3-triyl (9Z,9'Z,9''Z)tris-hexadec-9-enoate	palmitoleoyl triglyceride	TG(16:1(9Z)/16:1(9Z)/16:1(9Z))	1,2,3-tri-(9Z-hexadecenoyl)glycerol	tripalmitoleoin	InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19-24,48H,4-18,25-47H2,1-3H3/b22-19-,23-20-,24-21-		chebi:17855		cas	30773-83-2;	;hmdb	HMDB05432;	;reaxys	2407218;	;formula	C51H92O6;	;lipid_maps_instance	LMGL03010020
chebi:126443				1-[(2S,3R)-1-acetyl-2-(hydroxymethyl)-3-[4-(4-methylphenyl)phenyl]-1,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyethanone		CC1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@H](N(C34CN(C4)C(=O)COC)C(=O)C)CO	JWPCYRSBUYJDNF-FYYLOGMGSA-N	408.491	C24H28N2O4	InChI=1S/C24H28N2O4/c1-16-4-6-18(7-5-16)19-8-10-20(11-9-19)23-21(12-27)26(17(2)28)24(23)14-25(15-24)22(29)13-30-3/h4-11,21,23,27H,12-15H2,1-3H3/t21-,23-/m1/s1				lincs	LSM-38007;	;formula	C24H28N2O4
chebi:76636				19-HEPE(1-)		C20H29O3	SQEKYOLLXDEHLF-LJFNSOSFSA-M	19-OH-C20:5(omega-3) (1-)	19-hydroxy-(5Z,8Z,11Z,14Z,17Z)-icosapentaenoate	317.44250	(5Z,8Z,11Z,14Z,17Z)-19-hydroxyicosapentaenoate	CC(O)\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O	(5Z,8Z,11Z,14Z,17Z)-19-hydroxyeicosapentaenoate	InChI=1S/C20H30O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,15,17,19,21H,2,7-8,13-14,16,18H2,1H3,(H,22,23)/p-1/b5-3-,6-4-,11-9-,12-10-,17-15-	19-hydroxy-(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate	(5Z,8Z,11Z,14Z,17Z)-19-hydroxyicosa-5,8,11,14,17-pentaenoate		chebi:76567	chebi:59835	chebi:57560	chebi:84497	chebi:131874		formula	C20H29O3
chebi:95552				N-[[(4R,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide		C28H35N3O6S	InChI=1S/C28H35N3O6S/c1-20-17-31(21(2)19-32)38(35,36)26-9-8-22(10-13-28(34)11-4-5-12-28)15-24(26)37-25(20)18-30(3)27(33)23-7-6-14-29-16-23/h6-9,14-16,20-21,25,32,34H,4-5,11-12,17-19H2,1-3H3/t20-,21+,25+/m1/s1	WKIFXSCDZKRENS-CZSZKKDXSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)C4=CN=CC=C4)[C@@H](C)CO	541.661		chebi:25529		lincs	LSM-6931;	;formula	C28H35N3O6S
chebi:456216				ADP(3-)		5'-O-[(phosphonatooxy)phosphinato]adenosine	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O	ADP	ADP trianion	adenosine 5'-diphosphate	C10H12N5O10P2	424.17730	InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1	XTWYTFMLZFPYCI-KQYNXXCUSA-K				beilstein	3783669;	;gmelin	341336;	;formula	C10H12N5O10P2
chebi:95914				(2S)-2-[(4R,5S)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3OC)O[C@@H]1CN(C)CC4=CN=CC=C4)[C@@H](C)CO	AWBBMFXXCINDIY-RLPNJSHFSA-N	549.683	C30H35N3O5S	InChI=1S/C30H35N3O5S/c1-22-18-33(23(2)21-34)39(35,36)30-14-12-24(11-13-26-9-5-6-10-27(26)37-4)16-28(30)38-29(22)20-32(3)19-25-8-7-15-31-17-25/h5-10,12,14-17,22-23,29,34H,18-21H2,1-4H3/t22-,23+,29-/m1/s1		chebi:51683		lincs	LSM-7293;	;formula	C30H35N3O5S
chebi:126142				1-[(1R,2aR,8bR)-1-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-(4-morpholinyl)ethanone		C1COCCN1CC(=O)N2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@@H]2CO)C(=O)C5=CN=CC=C5	422.478	InChI=1S/C23H26N4O4/c28-15-20-22-17-5-1-2-6-18(17)26(23(30)16-4-3-7-24-12-16)13-19(22)27(20)21(29)14-25-8-10-31-11-9-25/h1-7,12,19-20,22,28H,8-11,13-15H2/t19-,20-,22+/m0/s1	ZCKQQEZZHOAJHU-JAXLGGSGSA-N	C23H26N4O4				lincs	LSM-37709;	;formula	C23H26N4O4
chebi:121316				6-phenyl-4-(1-pyrrolyl)furo[2,3-d]pyrimidine		C16H11N3O	261.279	YENSLLPLIAMTRS-UHFFFAOYSA-N	InChI=1S/C16H11N3O/c1-2-6-12(7-3-1)14-10-13-15(19-8-4-5-9-19)17-11-18-16(13)20-14/h1-11H	C1=CC=C(C=C1)C2=CC3=C(N=CN=C3O2)N4C=CC=C4				lincs	LSM-32759;	;formula	C16H11N3O
chebi:123802				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		HYZLHQOJAWWHRH-YDXRHMNESA-N	InChI=1S/C31H47N3O6S/c1-22-11-14-27(15-12-22)41(37,38)33(7)20-30-23(2)19-34(24(3)21-35)31(36)28-18-26(32(5)6)13-16-29(28)40-25(4)10-8-9-17-39-30/h11-16,18,23-25,30,35H,8-10,17,19-21H2,1-7H3/t23-,24+,25-,30+/m0/s1	C31H47N3O6S	589.789	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C		chebi:24995		lincs	LSM-35244;	;formula	C31H47N3O6S
chebi:29906				iodine trioxide		174.90267	IO3	trioxidoiodine(.)	(IO3)(.)	iodine trioxide	IO3(.)	InChI=1S/IO3/c2-1(3)4	PQULLWOPQYQVNC-UHFFFAOYSA-N	[O]I(=O)=O				gmelin	404671;	;formula	IO3
chebi:109039				3-[4-(diethylsulfamoyl)phenyl]-N-[4-(4-morpholinyl)phenyl]-2-propenamide		InChI=1S/C23H29N3O4S/c1-3-26(4-2)31(28,29)22-12-5-19(6-13-22)7-14-23(27)24-20-8-10-21(11-9-20)25-15-17-30-18-16-25/h5-14H,3-4,15-18H2,1-2H3,(H,24,27)	C23H29N3O4S	SSIRIVQINNOMAH-UHFFFAOYSA-N	CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C=CC(=O)NC2=CC=C(C=C2)N3CCOCC3	443.561				lincs	LSM-20437;	;formula	C23H29N3O4S
chebi:89164				DG(18:3(6Z,9Z,12Z)/16:0/0:0)		1-g-Linolenoyl-2-palmitoyl-sn-glycerol	DAG(34:3)	DAG(18:3w6/16:0)	DAG(18:3n6/16:0)	(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate	Diacylglycerol(34:3)	Diacylglycerol	Diglyceride	Diacylglycerol(18:3/16:0)	InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,21,23,35,38H,3-10,12,14-16,19-20,22,24-34H2,1-2H3/b13-11-,18-17-,23-21-/t35-/m0/s1	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O	Diacylglycerol(18:3n6/16:0)	DAG(18:3/16:0)	C37H66O5	1-gamma-Linolenoyl-2-palmitoyl-sn-glycerol	DG(18:3w6/16:0)	DG(18:3/16:0)	DG(34:3)	590.918	DG(18:3n6/16:0)	Diacylglycerol(18:3w6/16:0)	NFVDEXJHCNKRNB-XEQVECQLSA-N		chebi:18035		hmdb	HMDB07272;	;pmid	20671299;	;formula	C37H66O5
chebi:64505		chebi:84817		1-[(7Z)-hexadecenoyl]-2-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine		(2R)-3-[(7Z)-hexadec-7-enoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	PC(16:1(7Z)/20:4(5Z,8Z,11Z,14Z))	GPCho(16:1(7Z)/20:4(5Z,8Z,11Z,14Z))	780.06580	ZPJMUNXMKJHRFH-NWYCBROKSA-N	[H][C@@](COC(=O)CCCCC\\C=C/CCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	1-(7Z-hexadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine	PC(16:1/20:4)	C44H78NO8P	InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23-26,29,31,42H,6-13,15,17-19,22,27-28,30,32-41H2,1-5H3/b16-14-,21-20-,25-23-,26-24-,31-29-/t42-/m1/s1		chebi:64504		pmid	19347970;	;formula	C44H78NO8P;	;lipid_maps_instance	LMGP01011305
chebi:28050		chebi:5750	chebi:24607		homocarnosine		CCLQKVKJOGVQLU-UHFFFAOYSA-N	240.25900	C10H16N4O3	N-(4-aminobutanoyl)histidine	NCCCC(=O)NC(Cc1c[nH]cn1)C(O)=O	gamma-Aminobutyryl histidine	N-(4-aminobutyryl)histidine	InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)		chebi:24599	chebi:51569		reaxys	11612459;	;formula	C10H16N4O3
chebi:71463				lipid A-core 1-diphosphate(11-)		InChI=1S/C162H293N2O92P5/c1-7-13-19-25-31-37-38-44-50-56-62-68-108(184)231-90(66-60-54-48-42-35-29-23-17-11-5)72-110(186)239-142-112(164-106(182)71-89(65-59-53-47-41-34-28-22-16-10-4)230-107(183)67-61-55-49-43-36-30-24-18-12-6)149(226-84-102-117(191)141(238-109(185)70-88(173)64-58-52-46-40-33-27-21-15-9-3)111(150(234-102)255-261(223,224)256-260(220,221)222)163-105(181)69-87(172)63-57-51-45-39-32-26-20-14-8-2)237-104(140(142)252-257(211,212)213)86-229-161(159(207)208)74-98(249-162(160(209)210)73-91(174)113(187)135(250-162)94(177)77-167)139(138(251-161)96(179)79-169)244-156-131(205)144(147(253-258(214,215)216)136(242-156)95(178)78-168)247-157-132(206)145(148(254-259(217,218)219)137(243-157)97(180)82-225-152-127(201)121(195)124(198)133(240-152)92(175)75-165)246-155-130(204)143(118(192)103(236-155)85-227-151-126(200)119(193)114(188)99(80-170)232-151)245-158-146(123(197)115(189)100(81-171)233-158)248-154-129(203)120(194)116(190)101(235-154)83-228-153-128(202)122(196)125(199)134(241-153)93(176)76-166/h87-104,111-158,165-180,187-206H,7-86H2,1-6H3,(H,163,181)(H,164,182)(H,207,208)(H,209,210)(H,223,224)(H2,211,212,213)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)/p-11/t87-,88-,89-,90-,91-,92+,93+,94-,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114+,115-,116-,117-,118-,119+,120+,121+,122+,123+,124+,125+,126-,127+,128+,129-,130-,131+,132+,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143+,144-,145-,146-,147-,148-,149-,150-,151+,152+,153+,154-,155-,156-,157-,158-,161-,162-/m1/s1	IZUALNRLWYNVNR-GRKFJNPXSA-C	3884.806	[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O[C@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@H]4O)CO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6OP([O-])(=O)[O-])[C@H](CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)[C@H](CO)O)O)O)O)O)O[C@@H]8[C@@H]([C@H](O[C@@H]([C@H]8OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]9[C@@H](C[C@](O[C@@]9([C@@H](CO)O)[H])(OC[C@@H]%10[C@@H](OP(=O)([O-])[O-])[C@H](OC(C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]%11[C@H]([C@@H]([C@H]([C@H](O%11)OP(=O)([O-])OP([O-])(=O)[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O%10)C([O-])=O)O[C@]%12(C([O-])=O)C[C@@H](O)[C@H]([C@](O%12)([C@H](O)CO)[H])O)O)O)O	C162H282N2O92P5		chebi:60086		metacyc	CPD0-1151;	;formula	C162H282N2O92P5
chebi:73811				Arg-Arg		330.38660	L-arginyl-L-arginine	InChI=1S/C12H26N8O3/c13-7(3-1-5-18-11(14)15)9(21)20-8(10(22)23)4-2-6-19-12(16)17/h7-8H,1-6,13H2,(H,20,21)(H,22,23)(H4,14,15,18)(H4,16,17,19)/t7-,8-/m0/s1	L-Arg-L-Arg	arginylarginine	RR	OMLWNBVRVJYMBQ-YUMQZZPRSA-N	C12H26N8O3	N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O		chebi:46761		cas	15483-27-9;	;hmdb	HMDB28703;	;reaxys	1730089;	;formula	C12H26N8O3
chebi:49008				(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid		KWQSYZVAOWYCNP-POYBYMJQSA-N	InChI=1S/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/t6-,8+/m0/s1	C8H10O4	(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid	CC1=C[C@H](O)[C@](O)(C=C1)C(O)=O	170.16260		chebi:17095		formula	C8H10O4
chebi:59418				15beta-hydroxyprogesterone		[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](C[C@@H](O)[C@@]21[H])C(C)=O	LEWIUXKKQXGQRR-XCEZYFHXSA-N	15beta-hydroxyprogesterone	C21H30O3	InChI=1S/C21H30O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20+,21-/m1/s1	15beta-hydroxypregn-4-ene-3,20-dione	330.46110		chebi:36885	chebi:47909		beilstein	3218131;	;pmid	19635596	18481342	15178459	3987876;	;formula	C21H30O3
chebi:121564				5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone		COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC=CC=C2)O)O	JHJPDDBIHSFERA-UHFFFAOYSA-N	C20H24O4	328.403	InChI=1S/C20H24O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,18,22-23H,7-8,10-11,14H2,1H3				lincs	LSM-33007;	;formula	C20H24O4
chebi:98580				N-[(2R,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-4-fluoro-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide		488.565	HABLAPXLJDLSLY-SAHWJRBASA-N	InChI=1S/C23H31F3N2O4S/c1-16(23(32-4)14-27(3)13-18-11-20(25)7-10-22(18)26)12-28(17(2)15-29)33(30,31)21-8-5-19(24)6-9-21/h5-11,16-17,23,29H,12-15H2,1-4H3/t16-,17+,23-/m1/s1	C23H31F3N2O4S	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@@H](CN(C)CC2=C(C=CC(=C2)F)F)OC		chebi:35358		lincs	LSM-9959;	;formula	C23H31F3N2O4S
chebi:106600				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		LTXUUMGQLHONAZ-IMWIBFENSA-N	InChI=1S/C26H36N4O4/c1-6-25(31)28-21-9-10-23-22(12-21)26(32)29(4)16-24(33-5)18(2)14-30(19(3)17-34-23)15-20-8-7-11-27-13-20/h7-13,18-19,24H,6,14-17H2,1-5H3,(H,28,31)/t18-,19+,24+/m1/s1	C26H36N4O4	468.589	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C		chebi:24995		lincs	LSM-17958;	;formula	C26H36N4O4
chebi:38151		chebi:70745		ferrienterobactin		[Fe(H3ent)]	ferrienterochelin	ferric enterochelin	722.36800	trihydrogen {N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris[2,3-di(hydroxy-kappaO)benzamidato]}ferrate(3-)	InChI=1S/C30H27N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42);/q;+3/p-3/t16-,17-,18-;/m0./s1	[H][C@]12COC(=O)[C@]3([H])COC(=O)[C@]([H])(COC1=O)[NH2+]C(=O)c1cccc4O[Fe-3]56(Oc7cccc(C(=O)[NH2+]2)c7O5)(Oc2cccc(C(=O)[NH2+]3)c2O6)Oc14	C30H24FeN3O15	NGILTSZTOFYVBF-UVJOBNTFSA-K				cas	62280-34-6;	;gmelin	2494966	2492797;	;pmid	140161	6452414	2958600	139147	153899	3015941	1534808	6223021	146699	10515929;	;formula	C30H24FeN3O15
chebi:93884				2-[oxo-(2-phenylethylamino)methyl]-7-oxabicyclo[2.2.1]heptane-3-carboxylic acid		InChI=1S/C16H19NO4/c18-15(17-9-8-10-4-2-1-3-5-10)13-11-6-7-12(21-11)14(13)16(19)20/h1-5,11-14H,6-9H2,(H,17,18)(H,19,20)	C1CC2C(C(C1O2)C(=O)NCCC3=CC=CC=C3)C(=O)O	289.327	C16H19NO4	QNMKUAYWBNBHJI-UHFFFAOYSA-N				lincs	LSM-4459;	;formula	C16H19NO4
chebi:82421				4-Chloro-meta-phenylenediamine		142.58600	Nc1ccc(Cl)c(N)c1	C6H7ClN2	4-Chloro-1,3-benzenediamine	InChI=1S/C6H7ClN2/c7-5-2-1-4(8)3-6(5)9/h1-3H,8-9H2	ZWUBBMDHSZDNTA-UHFFFAOYSA-N				cas	5131-60-2;	;kegg	C19365;	;formula	C6H7ClN2
chebi:104949				1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-(3-ethoxypropyl)thiourea		415.511	C20H25N5O3S	RSOYCKZHDINCSE-UHFFFAOYSA-N	InChI=1S/C20H25N5O3S/c1-2-26-8-4-7-24-20(29)23-6-3-5-22-19-15(12-21)9-14-10-17-18(28-13-27-17)11-16(14)25-19/h9-11H,2-8,13H2,1H3,(H,22,25)(H2,23,24,29)	CCOCCCNC(=S)NCCCNC1=NC2=CC3=C(C=C2C=C1C#N)OCO3				lincs	LSM-16312;	;formula	C20H25N5O3S
chebi:96163				N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[2-(3-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		501.597	UDDMVFRUSJXUEW-MSYCTHLASA-N	C25H31N3O6S	InChI=1S/C25H31N3O6S/c1-18-14-28(19(2)16-29)35(31,32)24-10-9-20(7-8-21-6-5-11-26-13-21)12-22(24)34-23(18)15-27(3)25(30)17-33-4/h5-6,9-13,18-19,23,29H,14-17H2,1-4H3/t18-,19+,23+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO		chebi:35618		lincs	LSM-7542;	;formula	C25H31N3O6S
chebi:52485				isopimara-7,15-dienal		isopimaral	286.45160	isopimarinal	C20H30O	(13S)-pimara-7,15-dien-18-al	InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1	NLLZQKHFTCHPED-VYJAJWGXSA-N	[H]C(=O)[C@]1(C)CCC[C@]2(C)[C@@]3([H])CC[C@@](C)(CC3=CC[C@@]12[H])C=C	(1R,4aR,4bS,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde				beilstein	2143815;	;kegg	C18222;	;formula	C20H30O
chebi:47908		chebi:22328	chebi:13812	chebi:2585		alkanethiol		Alkyl thiol	alkyl thiols	HSR	alkyl thiol	alkanethiols		chebi:29256		kegg	C00812;	;formula	HSR
chebi:15749		chebi:1468	chebi:11767	chebi:12801	chebi:11766	chebi:19976		3-carboxy-cis,cis-muconic acid		3-carboxy-cis,cis-muconic acid	C7H6O6	186.11894	InChI=1S/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b2-1-,4-3+	beta-carboxy-cis,cis-muconate	OC(=O)\\C=C/C(=C\\C(O)=O)C(O)=O	3-carboxy-cis,cis-muconate	KJOVGYUGXHIVAY-BXTBVDPRSA-N	beta-Carboxy-cis,cis-muconate	cis,cis-butadiene-1,2,4-tricarboxylate	3-Carboxy-cis,cis-muconate	(1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid	cis,cis-Butadiene-1,2,4-tricarboxylate		chebi:27093		cas	1116-26-3;	;um-bbd_compid	c0191;	;kegg	C01163;	;knapsack	C00007499;	;formula	C7H6O6
chebi:97977				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide		C28H35N3O6	ATPIYVGDEBDNGC-JZEPBHRJSA-N	InChI=1S/C28H35N3O6/c1-35-20-10-7-18(8-11-20)30-28(34)31-19-9-12-24-22(13-19)23-14-21(36-25(16-32)27(23)37-24)15-26(33)29-17-5-3-2-4-6-17/h7-13,17,21,23,25,27,32H,2-6,14-16H2,1H3,(H,29,33)(H2,30,31,34)/t21-,23-,25+,27+/m0/s1	509.595	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NC5CCCCC5				lincs	LSM-9356;	;formula	C28H35N3O6
chebi:71215				(4-coumaroyl)acetyl-CoA		4-coumaroyldiketide-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[5-(4-hydroxyphenyl)-3-oxopent-4-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	p-coumaroyldiketide-CoA	955.71400	4-coumaroyldiketide-coenzyme A	(4-coumaroyl)acetyl-coenzyme A	p-Coumaroyl-diketide-CoA	InChI=1S/C32H44N7O19P3S/c1-32(2,27(45)30(46)35-10-9-22(42)34-11-12-62-23(43)13-20(41)8-5-18-3-6-19(40)7-4-18)15-55-61(52,53)58-60(50,51)54-14-21-26(57-59(47,48)49)25(44)31(56-21)39-17-38-24-28(33)36-16-37-29(24)39/h3-8,16-17,21,25-27,31,40,44-45H,9-15H2,1-2H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t21-,25-,26-,27+,31-/m1/s1	p-coumaroyldiketide-coenzyme A	FZWJGTSJBJBNKS-GRBGHKMPSA-N	(p-coumaroyl)acetyl-coenzyme A	C32H44N7O19P3S	(p-coumaroyl)acetyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C=Cc1ccc(O)cc1		chebi:17984		kegg	C17740;	;pmid	21117241;	;formula	C32H44N7O19P3S;	;metacyc	CPD-12184
chebi:70447				platycodin D3		[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@]([H])(O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O	C63H102O33	InChI=1S/C63H102O33/c1-24-45(92-51-44(81)46(29(70)18-85-51)93-55-48(82)62(84,22-67)23-88-55)40(77)43(80)52(89-24)94-47-35(72)28(69)17-86-54(47)96-56(83)63-12-11-57(2,3)13-26(63)25-7-8-32-58(4)14-27(68)49(61(20-65,21-66)33(58)9-10-59(32,5)60(25,6)15-34(63)71)95-53-42(79)39(76)37(74)31(91-53)19-87-50-41(78)38(75)36(73)30(16-64)90-50/h7,24,26-55,64-82,84H,8-23H2,1-6H3/t24-,26-,27-,28-,29+,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47+,48-,49-,50+,51-,52-,53-,54-,55-,58+,59+,60+,62+,63+/m0/s1	XHKCYIRZWRRXNG-COMVGSAYSA-N	1387.46420				pmid	20939516;	;formula	C63H102O33
chebi:75337				2-(aminomethyl)-3,4,6-trichlorophenol		InChI=1S/C7H6Cl3NO/c8-4-1-5(9)7(12)3(2-11)6(4)10/h1,12H,2,11H2	C7H6Cl3NO	226.48800	2-(aminomethyl)-3,4,6-trichlorophenol	ZKOOKXLPQGZFCQ-UHFFFAOYSA-N	NCc1c(O)c(Cl)cc(Cl)c1Cl		chebi:15258		reaxys	2101332;	;formula	C7H6Cl3NO
chebi:2991				aloin A		Aloin A	(1S)-1,5-anhydro-1-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-D-glucitol	Barbaloin	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12	InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1	AFHJQYHRLPMKHU-OSYMLPPYSA-N	C21H22O9	418.39400		chebi:3992		kegg	C10305;	;hmdb	HMDB35219;	;formula	C21H22O9;	;cas	1415-73-2;	;pmid	23569857	3246014	17269040;	;knapsack	C00002797;	;reaxys	6077558
chebi:113522				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid propan-2-yl ester		C20H35N5O5	InChI=1S/C20H35N5O5/c1-14(2)30-20(28)23(5)11-18-15(3)10-24(16(4)12-26)19(27)7-6-8-25-17(13-29-18)9-21-22-25/h9,14-16,18,26H,6-8,10-13H2,1-5H3/t15-,16-,18-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC(C)C)[C@H](C)CO	425.523	IKLKAEKDATVYNM-JFIYKMOQSA-N		chebi:24995		lincs	LSM-24929;	;formula	C20H35N5O5
chebi:100037				1-(3-fluorophenyl)-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H31FN4O4	BTAIGOZCFZRKBT-XCGNWRKASA-N	458.527	InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-11-19(28-24(31)27-18-7-5-6-17(25)10-18)8-9-20(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16-,22-/m1/s1	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-11416;	;formula	C24H31FN4O4
chebi:88748				5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-methyl-3'-O-glucuronide		VZGJAVFCUBLIJF-ZOQSEFCISA-N	C18H22O10	(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{2-methoxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid	C=1C(=CC(=C(C1)OC)O[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)C(O)=O)CC3CCC(O3)=O	398.362	InChI=1S/C18H22O10/c1-25-10-4-2-8(6-9-3-5-12(19)26-9)7-11(10)27-18-15(22)13(20)14(21)16(28-18)17(23)24/h2,4,7,9,13-16,18,20-22H,3,5-6H2,1H3,(H,23,24)/t9?,13-,14-,15+,16-,18+/m1/s1		chebi:24302		hmdb	HMDB59990;	;pmid	22827565;	;formula	C18H22O10
chebi:123516				1-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]-3-propan-2-ylurea		CC(C)NC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CC(=O)N2CCCCC2	341.446	GTWYPIFYOHIWKX-SOUVJXGZSA-N	C17H31N3O4	InChI=1S/C17H31N3O4/c1-12(2)18-17(23)19-14-7-6-13(24-15(14)11-21)10-16(22)20-8-4-3-5-9-20/h12-15,21H,3-11H2,1-2H3,(H2,18,19,23)/t13-,14-,15+/m0/s1				lincs	LSM-34958;	;formula	C17H31N3O4
chebi:97257				(2R,3S,4R)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile		346.378	InChI=1S/C17H15FN2O3S/c18-13-6-8-14(9-7-13)24(22,23)20-15(10-19)17(16(20)11-21)12-4-2-1-3-5-12/h1-9,15-17,21H,11H2/t15-,16-,17-/m0/s1	LIAUQGYQVCFFMZ-ULQDDVLXSA-N	C1=CC=C(C=C1)[C@@H]2[C@@H](N([C@H]2C#N)S(=O)(=O)C3=CC=C(C=C3)F)CO	C17H15FN2O3S				lincs	LSM-8636;	;formula	C17H15FN2O3S
chebi:35280		chebi:26272	chebi:26748	chebi:9247		L-proline betaine		InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1	143.18360	L-proline betaine	N,N-dimethyl-L-proline	(S)-2-carboxylato-1,1-dimethylpyrrolidinium	C[N+]1(C)CCC[C@H]1C([O-])=O	Stachydrine	(2S)-1,1-dimethylpyrrolidinium-2-carboxylate	proline betaine	C7H13NO2	CMUNUTVVOOHQPW-LURJTMIESA-N		chebi:21752		cas	471-87-4;	;pdbechem	PBE;	;kegg	C10172;	;hmdb	HMDB04827;	;formula	C7H13NO2;	;beilstein	3542403;	;drugbank	DB04284;	;reaxys	3542403;	;knapsack	C00002074;	;pmid	24704554	22770225	25012968
chebi:107538				N-[(2-ethoxyphenyl)methyl]-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]propanamide		RNYQKAKPXGJWAW-UHFFFAOYSA-N	CCOC1=CC=CC=C1CNC(=O)CCNS(=O)(=O)C2=CC3=C(C=C2)NC(=O)O3	InChI=1S/C19H21N3O6S/c1-2-27-16-6-4-3-5-13(16)12-20-18(23)9-10-21-29(25,26)14-7-8-15-17(11-14)28-19(24)22-15/h3-8,11,21H,2,9-10,12H2,1H3,(H,20,23)(H,22,24)	C19H21N3O6S	419.453				lincs	LSM-18894;	;formula	C19H21N3O6S
chebi:98476				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-(dimethylamino)acetamide		431.526	C23H33N3O5	MRLAOALNSBFOMY-WVVHNUNQSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)N4CCCCC4	InChI=1S/C23H33N3O5/c1-25(2)13-21(28)24-15-6-7-19-17(10-15)18-11-16(30-20(14-27)23(18)31-19)12-22(29)26-8-4-3-5-9-26/h6-7,10,16,18,20,23,27H,3-5,8-9,11-14H2,1-2H3,(H,24,28)/t16-,18-,20-,23+/m1/s1		chebi:22475		lincs	LSM-9855;	;formula	C23H33N3O5
chebi:4592				Dihydroxycarbazepine		Dihydroxycarbazepine	10,11-Dihydroxycarbamazepine	NC(=O)N1c2ccccc2C(O)C(O)c2ccccc12	C15H14N2O3	270.284	10,11-Dihydro-10,11-dihydroxy-5H-dibenzazepine-5-carboxamide	PRGQOPPDPVELEG-UHFFFAOYSA-N	InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)				cas	35079-97-1;	;kegg	C07495;	;formula	C15H14N2O3
chebi:112439				4-[(3,5-dimethylphenyl)-oxomethyl]-1,3-dihydroquinoxalin-2-one		C17H16N2O2	InChI=1S/C17H16N2O2/c1-11-7-12(2)9-13(8-11)17(21)19-10-16(20)18-14-5-3-4-6-15(14)19/h3-9H,10H2,1-2H3,(H,18,20)	HZVVNFUIEIANJX-UHFFFAOYSA-N	CC1=CC(=CC(=C1)C(=O)N2CC(=O)NC3=CC=CC=C32)C	280.322				lincs	LSM-23851;	;formula	C17H16N2O2
chebi:10043				wogonin		C16H12O5	XLTFNNCXVBYBSX-UHFFFAOYSA-N	284.26350	Norwogonin 8-methyl ether	5,7-Dihydroxy-8-methoxyflavone	5,7-dihydroxy-8-methoxy-2-phenyl-4H-1-benzopyran-4-one	InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3	COc1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1	Wogonin	5,7-dihydroxy-8-methoxy-2-phenyl-4H-chromen-4-one		chebi:25401		wikipedia	Wogonin;	;cas	632-85-9;	;kegg	C10197;	;formula	C16H12O5;	;lipid_maps_instance	LMPK12111330;	;beilstein	287152;	;metacyc	CPD-12727;	;pmid	19438509	22419433	23371323	10724177	11322923;	;knapsack	C00001111;	;reaxys	287152
chebi:65879				eupaheliangolide A		AXSMKFJOTFGINI-AWYRNCDDSA-N	8beta-tigloyloxy-10alpha-hydroxy-3-oxo-6betaH,7alphaH-helianga-1E,4Z,11(13)-trien-6,12-olide	C20H24O6	(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-2,3,3a,4,5,6,9,11a-octahydrocyclodeca[b]furan-4-yl(2E)-2-methylbut-2-enoate	360.40100	[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C[C@@](C)(O)\\C=C\\C(=O)\\C(C)=C/2)OC(=O)C(\\C)=C\\C	InChI=1S/C20H24O6/c1-6-11(2)18(22)26-16-10-20(5,24)8-7-14(21)12(3)9-15-17(16)13(4)19(23)25-15/h6-9,15-17,24H,4,10H2,1-3,5H3/b8-7+,11-6+,12-9-/t15-,16-,17+,20+/m1/s1		chebi:51689	chebi:51702	chebi:37667		pmid	15921421;	;formula	C20H24O6;	;reaxys	11258334
chebi:9470				tetracenomycin C		tetracenomycin C	C23H20O11	472.39830	InChI=1S/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)34-4)5-10-16(17(14)25)20(28)22(30)13(24)7-12(33-3)19(27)23(22,31)18(10)26/h5-7,19,25,27,30-31H,1-4H3/t19-,22-,23-/m1/s1	COC(=O)c1c(OC)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C	ULHJWHCSSAEMLW-UEVCKROQSA-N	Tetracenomycin C	methyl (6aR,7S,10aR)-6a,7,10a,12-tetrahydroxy-3,8-dimethoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate		chebi:25248		cas	71135-22-3;	;beilstein	4774234;	;kegg	C06801;	;formula	C23H20O11
chebi:64997				mannosylinositol phosphorylceramide(1-)		C16H27NO16PR2	mannosylinositol phosphorylceramide	OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O		chebi:62643		formula	C16H27NO16PR2
chebi:119960				N-(1,7-dimethyl-3-pyrazolo[3,4-b]quinolinyl)acetamide		InChI=1S/C14H14N4O/c1-8-4-5-10-7-11-13(15-9(2)19)17-18(3)14(11)16-12(10)6-8/h4-7H,1-3H3,(H,15,17,19)	254.288	OQTKGYZKQDDSHB-UHFFFAOYSA-N	C14H14N4O	CC1=CC2=NC3=C(C=C2C=C1)C(=NN3C)NC(=O)C				lincs	LSM-31403;	;formula	C14H14N4O
chebi:72603				13,14-dihydro-15-ketoprostaglandin D2		11,15-dioxo-9S-hydroxy-5Z-prostenoic acid	(5Z,9alpha)-9-Hydroxy-11,15-dioxoprost-5-en-1-oic acid	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1	CCCCCC(=O)CC[C@@H]1[C@@H](C\\C=C/CCCC(O)=O)[C@@H](O)CC1=O	dhk-PGD2	C20H32O5	13,14-dihydro-15-keto-PGD2	VSRXYLYXIXYEST-KZTWKYQFSA-N	352.46510	(5Z,9alpha)-9-hydroxy-11,15-dioxoprost-5-en-1-oic acid	(Z)-7-[(1R,2R,5S)-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid	13,14dh,15k-PGD2	(5Z)-7-[(1R,2R,5S)-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid		chebi:26337		hmdb	HMDB60042;	;formula	C20H32O5;	;lipid_maps_instance	LMFA03010022;	;cas	59894-07-4;	;pmid	20671299;	;reaxys	3004662
chebi:75323				lactitol		344.31240	InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1	VQHSOMBJVWLPSR-JVCRWLNRSA-N	lactitol	Importal	lactitolum	D-lactitol	4-O-beta-D-galactopyranosyl-D-glucitol	C12H24O11	OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO				wikipedia	Lactitol;	;kegg	D08266;	;hmdb	HMDB40937;	;formula	C12H24O11;	;cas	585-86-4;	;pmid	10654158	1596932	2885579	21853265	23165913;	;metacyc	CPD0-2460;	;reaxys	89982
chebi:93309				6-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine		ACIBITXFBJEMDM-UHFFFAOYSA-N	InChI=1S/C20H17N3OS/c1-24-16-5-2-4-14(10-16)15-7-8-19-18(11-15)20(23-13-22-19)21-12-17-6-3-9-25-17/h2-11,13H,12H2,1H3,(H,21,22,23)	COC1=CC=CC(=C1)C2=CC3=C(C=C2)N=CN=C3NCC4=CC=CS4	347.435	C20H17N3OS				lincs	LSM-3666;	;formula	C20H17N3OS
chebi:52511				olivomycin A		OCOLTXUAPMAMPP-AJVJTBPOSA-N	C58H84O26	1197.27200	(1S)-1-C-[(2S,3S)-7-{[4-O-acetyl-2,6-dideoxy-3-O-(2,6-dideoxy-4-O-methyl-alpha-D-lyxo-hexopyranosyl)-beta-D-lyxo-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-4-O-2-(methylpropanoyl)-alpha-L-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-5-deoxy-1-O-methyl-D-xylulose	[H][C@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(C)=O)[C@@H](C)O4)cc(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O	InChI=1S/C58H84O26/c1-22(2)57(69)84-56-28(8)77-43(21-58(56,10)70)81-37-18-41(73-24(4)48(37)65)80-36-19-42(74-25(5)47(36)64)83-55-33(54(72-12)51(68)46(63)23(3)59)15-31-13-30-14-32(16-34(61)44(30)49(66)45(31)50(55)67)79-40-20-38(53(27(7)76-40)78-29(9)60)82-39-17-35(62)52(71-11)26(6)75-39/h13-14,16,22-28,33,35-43,46-48,52-56,59,61-66,70H,15,17-21H2,1-12H3/t23-,24-,25-,26-,27-,28+,33+,35-,36-,37-,38-,39-,40+,41+,42+,43+,46+,47-,48-,52+,53+,54+,55+,56+,58+/m1/s1	Olivomycin I				beilstein	6266057;	;cas	6988-58-5;	;formula	C58H84O26
chebi:124254				N-(2-aminophenyl)-4-[[[(2R,3S)-9-[[cyclopropyl(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO	InChI=1S/C35H43N5O5/c1-22-18-40(23(2)21-41)33(42)17-27-16-28(37-34(43)26-12-13-26)14-15-31(27)45-32(22)20-39(3)19-24-8-10-25(11-9-24)35(44)38-30-7-5-4-6-29(30)36/h4-11,14-16,22-23,26,32,41H,12-13,17-21,36H2,1-3H3,(H,37,43)(H,38,44)/t22-,23+,32-/m0/s1	613.748	YCMQTTLPFMFYTR-YBBGPBPVSA-N	C35H43N5O5		chebi:22702		lincs	LSM-35696;	;formula	C35H43N5O5
chebi:49801				platinum dichloride		CLSUSRZJUQMOHH-UHFFFAOYSA-L	InChI=1S/2ClH.Pt/h2*1H;/q;;+2/p-2	platinum(2+) dichloride	Cl2Pt	265.99000	PLATINUM(II) DI-CHLORIDE	platinum(II) chloride	Platinous chloride	Platinium dichloride	Cl[Pt]Cl	Muriate of platinum				wikipedia	Platinum(II)_chloride;	;pdbechem	PCL;	;formula	Cl2Pt;	;gmelin	1744965;	;cas	10025-65-7;	;patent	CZ301384;	;pmid	7615984	18331053	15101779	8566016;	;reaxys	16804352	16871463	3902840
chebi:6925				microcystin-LR		microcystin LR	InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1	cyclo[2,3-didehydro-N-methylalanyl-D-alanyl-L-leucyl-erythro-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl-D-gamma-glutamyl]	ZYZCGGRZINLQBL-GWRQVWKTSA-N	995.174	C([C@H](OC)[C@@H](C)/C=C(\\C)/C=C/[C@@]1(NC([C@H](CCCNC(=N)N)NC([C@H]([C@H](C(O)=O)NC([C@H](CC(C)C)NC([C@@H](C)NC(C(N(C(CC[C@@H](NC([C@H]1C)=O)C(O)=O)=O)C)=C)=O)=O)=O)C)=O)=O)[H])C=2C=CC=CC2	cyclo[D-alanyl-L-leucyl-(3S)-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl-D-gamma-glutamyl-2,3-didehydro-N-methylalanyl]	1,7-anhydro[D-alanyl-L-leucyl-(3S)-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl-D-gamma-glutamyl-2,3-didehydro-N-methylalanine]	toxin-LR	Microcystin-LR	C49H74N10O12	cyanoginosin LR	Microcystis aeruginosa toxin		chebi:48041		wikipedia	Microcystin-LR;	;beilstein	4779759;	;kegg	C05371;	;formula	C49H74N10O12;	;cas	101043-37-2;	;pmid	24280256	23586662	17125460	22837451	18246549	21489775	24462717	22071605	23131420	23506857	24318164	24268348	22956115	22301162	10903983	23999063	24631598
chebi:28907		chebi:19325	chebi:41885	chebi:873	chebi:19307		2,3-bisphosphoglyceric acid		266.03710	OC(=O)C(COP(O)(O)=O)OP(O)(O)=O	XOHUEYCVLUUEJJ-UHFFFAOYSA-N	InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)	C3H8O10P2	2,3-bis(phosphonooxy)propanoic acid		chebi:22902	chebi:63455		pdbechem	DG2;	;kegg	C03339;	;formula	C3H8O10P2;	;cas	138-81-8;	;reaxys	1729439;	;pmid	2111310
chebi:117886				N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		PRCUBQSECBZBSK-CMSZEEODSA-N	C30H45N3O6S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)C	575.762	InChI=1S/C30H45N3O6S/c1-21-10-13-26(14-11-21)40(36,37)31-25-12-15-28-27(17-25)30(35)33(23(3)20-34)18-22(2)29(19-32(5)6)38-16-8-7-9-24(4)39-28/h10-15,17,22-24,29,31,34H,7-9,16,18-20H2,1-6H3/t22-,23+,24+,29+/m0/s1		chebi:24995		lincs	LSM-29335;	;formula	C30H45N3O6S
chebi:33681				helium(0)		helium	SWQJXJOGLNCZEY-UHFFFAOYSA-N	[He]	InChI=1S/He	atomic helium	E-939	E 939	helium(0)	E939	He	4.00260		chebi:33315		wikipedia	Helium;	;cas	7440-59-7;	;pmid	24383961	24406316	24553240	24430541;	;formula	He;	;molbase	922
chebi:82037				Pyrazosulfuron		InChI=1S/C12H14N6O7S/c1-18-9(6(5-13-18)10(19)20)26(22,23)17-12(21)16-11-14-7(24-2)4-8(15-11)25-3/h4-5H,1-3H3,(H,19,20)(H2,14,15,16,17,21)	386.34100	VXMNDQDDWDDKOQ-UHFFFAOYSA-N	COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(cnn2C)C(O)=O)n1	C12H14N6O7S				cas	98389-04-9;	;kegg	C18889;	;formula	C12H14N6O7S
chebi:132810				2,3-dimethylquinoxaline		2,3-dimethyl-1,4-naphthyridine	FKHNZQFCDGOQGV-UHFFFAOYSA-N	C12=C(N=C(C(=N1)C)C)C=CC=C2	C10H10N2	2,3-dimethylquinoxaline	158.200	InChI=1S/C10H10N2/c1-7-8(2)12-10-6-4-3-5-9(10)11-7/h3-6H,1-2H3				cas	2379-55-7;	;pmid	17103484	1175697	16406213;	;formula	C10H10N2;	;reaxys	114832
chebi:1867				4-Hydroxyhomopterocarpin		4-Hydroxyhomopterocarpin	300.307	InChI=1S/C17H16O5/c1-19-9-3-4-10-12-8-21-17-11(16(12)22-14(10)7-9)5-6-13(20-2)15(17)18/h3-7,12,16,18H,8H2,1-2H3/t12-,16-/m0/s1	COc1ccc2[C@@H]3COc4c(O)c(OC)ccc4[C@@H]3Oc2c1	C17H16O5	YHSXPHNOIMTWTH-LRDDRELGSA-N		chebi:26377		cas	61135-95-3;	;kegg	C10461;	;knapsack	C00002536;	;formula	C17H16O5
chebi:127595				(1S)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-yl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		497.030	C27H33ClN4O3	CC(C)NC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CC=C(C=C5)Cl	GOEKWDDDUSGPML-HSZRJFAPSA-N	InChI=1S/C27H33ClN4O3/c1-17(2)29-26(34)32-15-27(16-32)14-31(12-18-5-7-19(28)8-6-18)23(13-33)25-24(27)21-10-9-20(35-4)11-22(21)30(25)3/h5-11,17,23,33H,12-16H2,1-4H3,(H,29,34)/t23-/m1/s1				lincs	LSM-39152;	;formula	C27H33ClN4O3
chebi:51789				ATTO 465-3		CPFRVHUKGXRWIX-UHFFFAOYSA-N	ATTO 465 NHS-ester	[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)ON3C(=O)CCC3=O)c2c1	C21H21ClN4O8	InChI=1S/C21H20N4O4.ClHO4/c22-15-5-3-13-10-14-4-6-16(23)12-18(14)24(17(13)11-15)9-1-2-21(28)29-25-19(26)7-8-20(25)27;2-1(3,4)5/h3-6,10-12H,1-2,7-9H2,(H3,22,23);(H,2,3,4,5)	492.86630	3,6-diamino-10-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}acridinium perchlorate	ATTO 465 succinimidyl ester				formula	C21H21ClN4O8
chebi:99831				LSM-11210		InChI=1S/C31H42N4O4/c1-21-17-35(22(2)19-36)31(38)30-29(25-13-9-10-14-26(25)34(30)6)24-12-8-7-11-23(24)20-39-27(21)18-33(5)28(37)15-16-32(3)4/h7-14,21-22,27,36H,15-20H2,1-6H3/t21-,22+,27-/m0/s1	UPHSEAQPRHOHRJ-XXAUWVGASA-N	534.691	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CCN(C)C)C4=CC=CC=C4N2C)[C@H](C)CO	C31H42N4O4		chebi:46867		lincs	LSM-11210;	;formula	C31H42N4O4
chebi:8212				pimozide		pimozide	Pimozide	C28H29F2N3O	pimozida	Neoperidole	Halomonth	Fc1ccc(cc1)C(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1	Opiran	Orap	InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)	YVUQSNJEYSNKRX-UHFFFAOYSA-N	461.54620	pimozidum	1-{1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one				wikipedia	Pimozide;	;cas	2062-78-4;	;lincs	LSM-2001;	;kegg	C07566	D00560;	;hmdb	HMDB15232;	;formula	C28H29F2N3O;	;beilstein	729089;	;drugbank	DB01100;	;reaxys	729089
chebi:115058				N-[3-[2-(1-azepanyl)-4,5-dicyanophenoxy]phenyl]acetamide		CC(=O)NC1=CC(=CC=C1)OC2=C(C=C(C(=C2)C#N)C#N)N3CCCCCC3	AVDKNUNMNZNUPV-UHFFFAOYSA-N	InChI=1S/C22H22N4O2/c1-16(27)25-19-7-6-8-20(13-19)28-22-12-18(15-24)17(14-23)11-21(22)26-9-4-2-3-5-10-26/h6-8,11-13H,2-5,9-10H2,1H3,(H,25,27)	C22H22N4O2	374.437		chebi:35618		lincs	LSM-26520;	;formula	C22H22N4O2
chebi:33093				boron trifluoride		boron trifluoride	InChI=1S/BF3/c2-1(3)4	boron fluoride	trifluoroboron	trifluoroborane	Bortrifluorid	WTEOIRVLGSZEPR-UHFFFAOYSA-N	67.80621	FB(F)F	BF3	[BF3]	trifluoridoboron				cas	7637-07-2;	;gmelin	1519;	;formula	BF3
chebi:118994				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide		C19H28N4O4S	DDEXDZVSNNOFMF-ARFHVFGLSA-N	InChI=1S/C19H28N4O4S/c24-13-16-15(21-17(25)6-10-23-8-2-1-3-9-23)5-4-14(27-16)12-18(26)22-19-20-7-11-28-19/h4-5,7,11,14-16,24H,1-3,6,8-10,12-13H2,(H,21,25)(H,20,22,26)/t14-,15+,16+/m0/s1	C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3	408.517				lincs	LSM-30443;	;formula	C19H28N4O4S
chebi:32193				Terguride		C20H28N4O	Terguride				cas	37686-84-3;	;kegg	D01348;	;formula	C20H28N4O
chebi:87072				acid green 5(2-)		InChI=1S/C37H36N2O9S3/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p-2	CCN(Cc1cccc(c1)S([O-])(=O)=O)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)Cc1cccc(c1)S([O-])(=O)=O)c1ccc(cc1)S([O-])(=O)=O	acid green 5 anion	3-[(ethyl{4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(4-sulfonatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}azaniumyl)methyl]benzene-1-sulfonate	acid green 5 dianion	FVGANPIKNNCIKX-UHFFFAOYSA-L	C37H34N2O9S3	746.87000		chebi:33554		formula	C37H34N2O9S3
chebi:91817				2-(1-naphthalenylmethyl)-3-(2-oxolanyl)propanoic acid 2-(diethylamino)ethyl ester		KBAFPSLPKGSANY-UHFFFAOYSA-N	InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3	CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32	C24H33NO3	383.525				lincs	LSM-1730;	;formula	C24H33NO3
chebi:114330				2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-2-piperazinyl]-N-prop-2-enylacetamide		GRWZIYVVMDBSHH-UHFFFAOYSA-N	C=CCNC(=O)CC1C(=O)NCCN1CC2=C(C=CC=C2Cl)F	339.793	InChI=1S/C16H19ClFN3O2/c1-2-6-19-15(22)9-14-16(23)20-7-8-21(14)10-11-12(17)4-3-5-13(11)18/h2-5,14H,1,6-10H2,(H,19,22)(H,20,23)	C16H19ClFN3O2		chebi:22475		lincs	LSM-25790;	;formula	C16H19ClFN3O2
chebi:60285				dioleoyl phosphatidylethanolamine		DOPEA	1,2-dioleoyl phosphatidylethanolamine	744.03370	C41H78NO8P	InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-	1,2-dioleoylphosphatidylethanolamine	Dioleoylphosphatidylethanolamine	DOPE	MWRBNPKJOOWZPW-CLFAGFIQSA-N	CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C/CCCCCCCC	3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate		chebi:16038		beilstein	2033835;	;cas	2462-63-7;	;pmid	1602135	2112249;	;formula	C41H78NO8P
chebi:109126				4-[[[2-(cyclohexylamino)-3,4-dioxo-1-cyclobutenyl]amino]methyl]-N-(4-ethoxyphenyl)benzamide		InChI=1S/C26H29N3O4/c1-2-33-21-14-12-20(13-15-21)29-26(32)18-10-8-17(9-11-18)16-27-22-23(25(31)24(22)30)28-19-6-4-3-5-7-19/h8-15,19,27-28H,2-7,16H2,1H3,(H,29,32)	447.527	AOYDKTYYXQGYAS-UHFFFAOYSA-N	CCOC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)CNC3=C(C(=O)C3=O)NC4CCCCC4	C26H29N3O4		chebi:22702		lincs	LSM-20524;	;formula	C26H29N3O4
chebi:79596				5,6,7,4'-tetramethoxyisoflavone		COc1ccc(cc1)-c1coc2cc(OC)c(OC)c(OC)c2c1=O	InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)13-10-25-14-9-15(22-2)18(23-3)19(24-4)16(14)17(13)20/h5-10H,1-4H3	3-(4-Methoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one	5,6,7-trimethoxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one	OVIIKCVNNUKDMQ-UHFFFAOYSA-N	C19H18O6	342.34260		chebi:38756		cas	4332-73-4;	;kegg	C15076;	;reaxys	336142;	;formula	C19H18O6
chebi:122357				2-[(2R,5R,6R)-5-[[2-(dimethylamino)-1-oxoethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(4-methoxyphenyl)methyl]acetamide		AFXALTHXBUYGQN-KURKYZTESA-N	393.478	C20H31N3O5	InChI=1S/C20H31N3O5/c1-23(2)12-20(26)22-17-9-8-16(28-18(17)13-24)10-19(25)21-11-14-4-6-15(27-3)7-5-14/h4-7,16-18,24H,8-13H2,1-3H3,(H,21,25)(H,22,26)/t16-,17-,18+/m1/s1	CN(C)CC(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CC(=O)NCC2=CC=C(C=C2)OC		chebi:22475		lincs	LSM-33800;	;formula	C20H31N3O5
chebi:52090				methoxide		methoxide ion	31.03390	NBTOZLQBSIZIKS-UHFFFAOYSA-N	C[O-]	CH3O	InChI=1S/CH3O/c1-2/h1H3/q-1				reaxys	1839368;	;formula	CH3O
chebi:112606				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-2-phenylacetamide		C24H35N5O4	MESWQEBVROHANN-CNNODRBYSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CC3=CC=CC=C3)[C@@H](C)CO	457.567	InChI=1S/C24H35N5O4/c1-18-14-28(19(2)16-30)23(31)10-7-11-29-21(13-25-26-29)17-33-22(18)15-27(3)24(32)12-20-8-5-4-6-9-20/h4-6,8-9,13,18-19,22,30H,7,10-12,14-17H2,1-3H3/t18-,19-,22+/m0/s1		chebi:24995		lincs	LSM-24016;	;formula	C24H35N5O4
chebi:68590				fidaxomicin		Lipiarmicin	PAR-101	ZVGNESXIJDCBKN-KFGPIHIUSA-N	C52H74Cl2O18	Tiacumicin B	Dificid	OPT-80	1058.03900	CC[C@H]1\\C=C(C)\\[C@@H](O)C\\C=C\\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)c3c(O)c(Cl)c(O)c(Cl)c3CC)[C@H](O)[C@@H]2OC)\\C(=O)OC(C\\C=C(C)\\C=C(C)\\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O)[C@@H](C)O	OPT 80	PAR 101	Lipiarmycin	InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34?,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1		chebi:25105	chebi:33308		wikipedia	Fidaxomicin;	;kegg	D09394;	;formula	C52H74Cl2O18;	;cas	873857-62-6;	;patent	US2008269145	WO2006085838;	;pmid	22284993	22260856	22708825	22865382	22156854	22752871	22508299	22384450	22702523	22752860	22752861	22321770	22752863	22752859	22523271	22752858	22318930	22752865	22290948	22752862	22610025	20509714;	;reaxys	12687773
chebi:104528				1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		FHXMSJACTAYBFY-OHUGHZGNSA-N	C27H39N5O4	497.631	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C	InChI=1S/C27H39N5O4/c1-6-12-29-27(34)30-21-10-11-24-23(14-21)26(33)31(4)17-25(35-5)19(2)15-32(20(3)18-36-24)16-22-9-7-8-13-28-22/h7-11,13-14,19-20,25H,6,12,15-18H2,1-5H3,(H2,29,30,34)/t19-,20+,25-/m1/s1		chebi:24995		lincs	LSM-15892;	;formula	C27H39N5O4
chebi:82932				4-ethylphenyl sulfate		CCc1ccc(OS(O)(=O)=O)cc1	DWZGLEPNCRFCEP-UHFFFAOYSA-N	202.22800	C8H10O4S	4-ethylphenyl hydrogen sulfate	InChI=1S/C8H10O4S/c1-2-7-3-5-8(6-4-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)		chebi:37919		reaxys	2450312;	;formula	C8H10O4S;	;pmid	20870466	24349936	22447217
chebi:120158				1-[(2S,3R,6R)-6-[2-[4-(4-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propan-2-ylurea		IVGXTVZUVQFGHY-ZHALLVOQSA-N	C20H28FN5O3	405.467	InChI=1S/C20H28FN5O3/c1-13(2)22-20(28)23-17-8-7-16(29-19(17)12-27)9-10-26-11-18(24-25-26)14-3-5-15(21)6-4-14/h3-6,11,13,16-17,19,27H,7-10,12H2,1-2H3,(H2,22,23,28)/t16-,17-,19-/m1/s1	CC(C)NC(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CCN2C=C(N=N2)C3=CC=C(C=C3)F				lincs	LSM-31601;	;formula	C20H28FN5O3
chebi:76326				N-nitrosomorpholine		nitrosomorpholine	4-nitrosomorpholine	C4H8N2O2	N-nitrosomorpholin	116.11850	O=NN1CCOCC1	InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2	ZKXDGKXYMTYWTB-UHFFFAOYSA-N		chebi:35803		cas	59-89-2;	;kegg	C19283;	;pmid	6889471	355101	15328583	21860513	21396674	7307006	21089935	20781	23587048;	;formula	C4H8N2O2;	;reaxys	112139
chebi:106801				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		C31H45N3O5	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	IMDGVULVCKQBDZ-MSCBGTKOSA-N	539.707	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,35H,10-12,17,19-21H2,1-6H3/t22-,23+,24+,29+/m1/s1		chebi:24995		lincs	LSM-18156;	;formula	C31H45N3O5
chebi:32431				L-alaninate		L-alaninate	C[C@H](N)C([O-])=O	QNAYBMKLOCPYGJ-REOHCLBHSA-M	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1/t2-/m0/s1	(2S)-2-aminopropanoate	L-alanine anion	C3H6NO2	88.08528		chebi:59814	chebi:32439		beilstein	4126899;	;gmelin	324350;	;formula	C3H6NO2
chebi:92911				4-methyl-3-nitrobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester		InChI=1S/C19H15N3O6S/c1-11-3-4-13(7-15(11)22(25)26)18(24)28-17-9-27-14(8-16(17)23)10-29-19-20-6-5-12(2)21-19/h3-9H,10H2,1-2H3	C19H15N3O6S	FMDSBLVNALNUMA-UHFFFAOYSA-N	CC1=C(C=C(C=C1)C(=O)OC2=COC(=CC2=O)CSC3=NC=CC(=N3)C)[N+](=O)[O-]	413.406		chebi:25553		lincs	LSM-3157;	;formula	C19H15N3O6S
chebi:75849				1,3-dipalmitoleoylglycerol		1,3-di-(9Z)-hexadecenoylglycerol	InChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-31-33(36)32-40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,33,36H,3-12,17-32H2,1-2H3/b15-13-,16-14-	C35H64O5	2-hydroxypropane-1,3-diyl (9Z,9'Z)bis-hexadec-9-enoate	564.87970	glyceryl 1,3-dipalmitolate	DG[16:1(omega-9)/0:0/16:1(omega-9)]	1,3-dipalmitolein	UUCZIVACHUFMPO-VMNXYWKNSA-N	CCCCCC\\C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC\\C=C/CCCCCC		chebi:47777		formula	C35H64O5
chebi:63531				3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl beta-D-galactosyl-(1->4)-beta-D-glucoside		975.38100	CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CS(=O)(=O)CCCCCCCCCCCCCCCC	ZJEIXRMBHAATLQ-LAWZUEHLSA-N	3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	lactose-bisulfone	C48H94O15S2	InChI=1S/C48H94O15S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-64(56,57)36-38(37-65(58,59)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)35-60-47-45(55)43(53)46(40(34-50)62-47)63-48-44(54)42(52)41(51)39(33-49)61-48/h38-55H,3-37H2,1-2H3/t39-,40-,41+,42+,43-,44-,45-,46-,47-,48+/m1/s1	3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl 4-O-beta-D--galactopyranosyl-beta-D--glucopyranoside				reaxys	4229106;	;formula	C48H94O15S2;	;pmid	10023770
chebi:71677				(2S)-2-hydroxy-3,4-diketopentyl phosphate(2-)		(S)-4-hydroxy-2,3-pentanedione-5-phosphate	InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4,7H,2H2,1H3,(H2,9,10,11)/p-2/t4-/m0/s1	C5H7O7P	(2S)-2-hydroxy-3,4-diketopentyl phosphate dianion	CC(=O)C(=O)[C@@H](O)COP([O-])([O-])=O	DTZHMTDUIGHESZ-BYPYZUCNSA-L	(2S)-2-hydroxy-3,4-dioxopentyl phosphate	210.07860				formula	C5H7O7P
chebi:74870				Trp-Gly		261.27650	Tryptophyl-Glycine	L-tryptophylglycine	C13H15N3O3	tryptophylglycine	N-L-Tryptophylglycine	WG	L-Trp-Gly	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(O)=O	UYKREHOKELZSPB-JTQLQIEISA-N	InChI=1S/C13H15N3O3/c14-10(13(19)16-7-12(17)18)5-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15H,5,7,14H2,(H,16,19)(H,17,18)/t10-/m0/s1		chebi:46761		cas	7360-09-0;	;hmdb	HMDB29083;	;reaxys	91297;	;formula	C13H15N3O3
chebi:82368				Ponceau 3R		ZACKGRTYZWEINS-BFUOAJNWSA-L	InChI=1S/C19H18N2O7S2.2Na.H/c1-10-6-12(3)16(7-11(10)2)20-21-18-15-5-4-14(29(23,24)25)8-13(15)9-17(19(18)22)30(26,27)28;;;/h4-9,22H,1-3H3,(H,23,24,25)(H,26,27,28);;;/q;;+1;/p-2/b21-20+;;;	[NaH].[Na+].Cc1cc(C)c(cc1C)\\N=N\\c1c(O)c(cc2cc(ccc12)S([O-])(=O)=O)S([O-])(=O)=O	C19H17N2Na2O7S2	495.45700				cas	3564-09-8;	;kegg	C19293;	;formula	C19H17N2Na2O7S2
chebi:75412				2,3-dimethyl-6-geranylgeranyl-1,4-benzoquinol		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(O)c(C)c(C)c1O	C28H42O2	410.63190	QFMVWSPTQOCGTB-TUZVQDLTSA-N	2,3-dimethyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]benzene-1,4-diol	DMGGBQ	6-geranylgeranyl-2,3-dimethylbenzene-1,4-diol	InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h11,13,15,17,19,29-30H,8-10,12,14,16,18H2,1-7H3/b21-13+,22-15+,23-17+				pmid	18844774;	;formula	C28H42O2;	;reaxys	7598758
chebi:28641		chebi:41157	chebi:22906	chebi:3140	chebi:67809		bleomycin B2		Dehydrophleomycin D1	[H][C@@]1(O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)O[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@]1([H])O[C@H]([C@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc1nc(cs1)-c1nc(cs1)C(=O)NCCCCNC(N)=N)c1c[nH]cn1	BLEOMYCIN B2	amino[(4-{[(2'-{(5S,8S,9S,10R,13S)-15-{6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}-13-[(R)-{[(2R,3S,4S,5S,6S)-3-{[(2R,3S,4S,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}(1H-imidazol-4-yl)methyl]-9-hydroxy-5-[(1R)-1-hydroxyethyl]-8,10-dimethyl-4,7,12,15-tetraoxo-3,6,11,14-tetraazapentadec-1-yl}-2,4'-bi-1,3-thiazol-4-yl)carbonyl]amino}butyl)amino]methaniminium (non-preferred name)	Bleomycin B2	C55H84N20O21S2	C55H85N20O21S2	C54H82N20O21S2	NBLHOLNNKJBEDC-XOGQCRKLSA-N	Phleomycin D2	InChI=1S/C55H84N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16-18,20-24,28-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,56H2,1-4H3,(H2,57,79)(H2,59,85)(H2,62,91)(H,63,68)(H,64,87)(H,65,88)(H,69,90)(H,73,86)(H,74,89)(H2,58,72,75)(H4,60,61,66)/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1	1425.50700	N1-(4-((Aminoiminomethyl)amino)butyl)bleomycinamide	BLM B2	bleomycin b2		chebi:22907		pdbechem	BLB;	;kegg	C01895;	;formula	C54H82N20O21S2	1425.50700	C55H85N20O21S2	C55H84N20O21S2;	;cas	9060-10-0;	;pmid	21210656;	;knapsack	C00018853
chebi:124746				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		InChI=1S/C33H39N3O6/c1-22-17-36(23(2)20-37)33(39)16-26-15-27(34-32(38)14-24-7-5-4-6-8-24)10-12-28(26)42-31(22)19-35(3)18-25-9-11-29-30(13-25)41-21-40-29/h4-13,15,22-23,31,37H,14,16-21H2,1-3H3,(H,34,38)/t22-,23-,31-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	WEABPWUDUMFAMI-BVXAZASISA-N	573.681	C33H39N3O6		chebi:22160		lincs	LSM-36188;	;formula	C33H39N3O6
chebi:121585				4-cyclohexyl-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione		COC1=CC=C(C=C1)C2=NNC(=S)N2C3CCCCC3	289.398	C15H19N3OS	NSAJUYMRPAVLGA-UHFFFAOYSA-N	InChI=1S/C15H19N3OS/c1-19-13-9-7-11(8-10-13)14-16-17-15(20)18(14)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,17,20)				lincs	LSM-33028;	;formula	C15H19N3OS
chebi:124332				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclohexanecarboxamide		C31H43N3O5	537.691	RDEWLIZJYRBFOA-RZIGYZOXSA-N	InChI=1S/C31H43N3O5/c1-21-17-34(22(2)20-35)31(37)26-11-8-12-27(32-30(36)24-9-6-5-7-10-24)29(26)39-28(21)19-33(3)18-23-13-15-25(38-4)16-14-23/h8,11-16,21-22,24,28,35H,5-7,9-10,17-20H2,1-4H3,(H,32,36)/t21-,22+,28-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO				lincs	LSM-35774;	;formula	C31H43N3O5
chebi:129008				LSM-40560		CIRYYAWURCKBQH-KEKSMWEKSA-N	CN1C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC	InChI=1S/C29H35N3O5/c1-31-19-27-26(35-3)12-10-23(37-27)13-14-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23-,26+,27+/m0/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-40560;	;formula	C29H35N3O5
chebi:39345				2-(4-chlorophenyl)-3-methylbutyric acid		InChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)	VTJMSIIXXKNIDJ-UHFFFAOYSA-N	2-(4-chlorophenyl)-3-methylbutanoic acid	C11H13ClO2	CC(C)C(C(O)=O)c1ccc(Cl)cc1	212.67242		chebi:25384		cas	2012-74-0;	;formula	C11H13ClO2
chebi:115753				2-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		435.558	InChI=1S/C23H37N3O5/c1-7-10-26-12-16(2)21(30-6)13-25(4)23(28)19-9-8-18(24-22(27)15-29-5)11-20(19)31-14-17(26)3/h8-9,11,16-17,21H,7,10,12-15H2,1-6H3,(H,24,27)/t16-,17+,21-/m0/s1	CBUFPLKBNRJCSB-FVJLSDCUSA-N	C23H37N3O5	CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@H]1C)C)OC)C		chebi:24995		lincs	LSM-27210;	;formula	C23H37N3O5
chebi:64864				1-acyl-2-octadecanoyl-sn-glycero-3-phosphate		1-acyl-2-stearoyl-sn-glycero-3-phosphate	C22H42O8PR	[H][C@@](COC([*])=O)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC		chebi:29089		formula	C22H42O8PR
chebi:62297				[8)-alpha-Neu5Pr-(2->]n		(C12H19NO8)	[alpha-Neu5Pr-(2->8)]n	N-propionylated alpha-(2->8)-linked homosialopolysaccharide				pmid	15784554;	;formula	(C12H19NO8)
chebi:133854				azanigerone C		C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(OC2)C(C(O)C)O	392.444	InChI=1S/C21H28O7/c1-6-11(2)7-12(3)20(26)28-21(5)17(23)9-14-8-16(18(24)13(4)22)27-10-15(14)19(21)25/h8-13,18,22,24H,6-7H2,1-5H3	BQPLVAHGIZMMKM-UHFFFAOYSA-N	C21H28O7				formula	C21H28O7
chebi:131273				3-[[4-(2-methoxyphenyl)-1-piperazinyl]iminomethyl]phenol		InChI=1S/C18H21N3O2/c1-23-18-8-3-2-7-17(18)20-9-11-21(12-10-20)19-14-15-5-4-6-16(22)13-15/h2-8,13-14,22H,9-12H2,1H3	311.379	TUMWRGAABYOSEC-UHFFFAOYSA-N	C18H21N3O2	COC1=CC=CC=C1N2CCN(CC2)N=CC3=CC(=CC=C3)O				lincs	LSM-26248;	;formula	C18H21N3O2
chebi:57361				6-hydroxycyclohex-1-ene-1-carbonyl-CoA(4-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1O	C28H40N7O18P3S	WBCJUEJWJADAGR-CRVKRRNDSA-J	InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t16?,17-,20-,21-,22+,26-/m1/s1	887.64000	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(6-hydroxycyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	6-hydroxycyclohex-1-ene-1-carbonyl-CoA		chebi:58342		formula	C28H40N7O18P3S
chebi:111937				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		BSRUCCSBFZPCQT-IECBHUPTSA-N	InChI=1S/C25H35N3O5S/c1-18-14-28(15-20-9-7-6-8-10-20)19(2)17-33-23-13-21(26-34(5,30)31)11-12-22(23)25(29)27(3)16-24(18)32-4/h6-13,18-19,24,26H,14-17H2,1-5H3/t18-,19-,24+/m1/s1	489.630	C25H35N3O5S	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3		chebi:24995		lincs	LSM-23350;	;formula	C25H35N3O5S
chebi:103333				1-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C32H49N5O5	YBLKRDGTGIUFGT-UBRKHCEVSA-N	583.763	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	InChI=1S/C32H49N5O5/c1-22(2)34-32(40)35-27-10-11-29-28(17-27)31(39)37(24(4)21-38)18-23(3)30(41-16-8-7-9-25(5)42-29)20-36(6)19-26-12-14-33-15-13-26/h10-15,17,22-25,30,38H,7-9,16,18-21H2,1-6H3,(H2,34,35,40)/t23-,24+,25+,30-/m1/s1		chebi:24995		lincs	LSM-14677;	;formula	C32H49N5O5
chebi:40087				N-[(5-\{2-[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl\}thiophen-2-yl)carbonyl]-L-glutamic acid		InChI=1S/C19H23N5O6S/c20-19-23-15-11(16(27)24-19)7-9(8-21-15)1-2-10-3-5-13(31-10)17(28)22-12(18(29)30)4-6-14(25)26/h3,5,9,12H,1-2,4,6-8H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t9-,12+/m1/s1	N-[(5-{2-[(6R)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPYRIDO[2,3-D]PYRIMIDIN-6-YL]ETHYL}-2-THIENYL)CARBONYL]-L-GLUTAMIC ACID	449.48202	C19H23N5O6S	[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)c1sc(c([H])c1[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])N([H])c2nc(N([H])[H])n([H])c(=O)c2C1([H])[H])C(=O)O[H]	N-[(5-{2-[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}thiophen-2-yl)carbonyl]-L-glutamic acid	GQCXGHHHNACOGE-SKDRFNHKSA-N		chebi:21650		pdbechem	4HF;	;formula	C19H23N5O6S
chebi:86448				1-octadecyl-2-[(4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine		822.18860	PC(O-18:0/22:5(4Z,7Z,10Z,13Z,16Z))	C48H88NO7P	InChI=1S/C48H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25-26,29,31,35,37,47H,6-13,15,17-19,21,23-24,27-28,30,32-34,36,38-46H2,1-5H3/b16-14-,22-20-,26-25-,31-29-,37-35-/t47-/m1/s1	(2R)-2-{[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy}-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	KDRRVBBVKZQQTN-BEBRKXFFSA-N	CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC		chebi:36702	chebi:85573		formula	C48H88NO7P;	;lipid_maps_instance	LMGP01020107
chebi:125995				1-[[(3R,9R,10R)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		InChI=1S/C36H52FN5O6/c1-24-21-42(25(2)23-43)34(44)31-20-30(39-35(45)38-28-11-6-5-7-12-28)17-18-32(31)48-26(3)10-8-9-19-47-33(24)22-41(4)36(46)40-29-15-13-27(37)14-16-29/h13-18,20,24-26,28,33,43H,5-12,19,21-23H2,1-4H3,(H,40,46)(H2,38,39,45)/t24-,25-,26-,33+/m1/s1	C36H52FN5O6	YUMPKBOHFCUQDK-WCPDHXNLSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F	669.828		chebi:24995		lincs	LSM-37562;	;formula	C36H52FN5O6
chebi:72362				phosphatidylethanolamine 44:1-OH		874.2665	phosphatidylethanolamine(44:1-OH)	C49H96NO9P	PE(44:1-OH)	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PE 44:1-OH		chebi:64612		formula	C49H96NO9P
chebi:95496				3-cyclohexyl-1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		C23H40N6O4	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	InChI=1S/C23H40N6O4/c1-17-13-28(18(2)15-30)22(31)10-7-11-29-20(12-24-26-29)16-33-21(17)14-27(3)23(32)25-19-8-5-4-6-9-19/h12,17-19,21,30H,4-11,13-16H2,1-3H3,(H,25,32)/t17-,18-,21-/m0/s1	WMEBRZUCENJNIY-WFXMLNOXSA-N	464.602		chebi:24995		lincs	LSM-6875;	;formula	C23H40N6O4
chebi:59500				beta-D-GlcpNAc-(1->3)-alpha-L-Rhap		3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-alpha-L-rhamnopyranose	InChI=1S/C14H25NO10/c1-4-8(18)12(11(21)13(22)23-4)25-14-7(15-5(2)17)10(20)9(19)6(3-16)24-14/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8-,9+,10+,11+,12+,13+,14-/m0/s1	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose	GlcNAcbeta1-3Rhaalpha	beta-D-GlcNAc-(1->3)-alpha-L-Rha	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranose	367.34900	N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-L-rhamnose	HBQZBZNKLLIOSH-PNAWNUGTSA-N	C14H25NO10	C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O	3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-6-deoxy-alpha-L-mannopyranose				beilstein	1439882;	;reaxys	1439882;	;formula	C14H25NO10;	;pmid	1423345
chebi:87674				new fuchsin(1+)		C=1C(=CC(=C(C1)N)C)C(=C2C=C(C(=[NH2+])C=C2)C)C=3C=C(C(=CC3)N)C	330.447	C22H24N3	new fuchsin cation	InChI=1S/C22H23N3/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18/h4-12,23H,24-25H2,1-3H3/p+1	4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-iminium	MUFPRITXEIBEMS-UHFFFAOYSA-O				formula	C22H24N3
chebi:122203				6-(hexylthio)-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile		CCCCCCSC1=C(C(CC(=O)N1)C2=CC=C(C=C2)O)C#N	InChI=1S/C18H22N2O2S/c1-2-3-4-5-10-23-18-16(12-19)15(11-17(22)20-18)13-6-8-14(21)9-7-13/h6-9,15,21H,2-5,10-11H2,1H3,(H,20,22)	HYBLKCYMQMUZPK-UHFFFAOYSA-N	C18H22N2O2S	330.446				lincs	LSM-33646;	;formula	C18H22N2O2S
chebi:5536				Granilin		Granilin	InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10+,11+,12-,13-,15-/m1/s1	264.317	ZEIYNPAINVEWGP-NQHOMTGGSA-N	C15H20O4	C[C@@]12C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]1C(=C)[C@@H](O)C[C@H]2O				cas	40737-97-1;	;kegg	C09470;	;knapsack	C00003296;	;formula	C15H20O4
chebi:75923				3-oxodecanoate		C10H17O3	InChI=1S/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13)/p-1	185.241	YXTHWTPUTHTODU-UHFFFAOYSA-M	C(CCC(CC(=O)[O-])=O)CCCC	3-oxodecanoate	3-ketodecanoate		chebi:35973	chebi:59836	chebi:133292		pmid	21425231;	;formula	C10H17O3;	;metacyc	CPD-15743
chebi:90461				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d20:1)(1-)		C44H76N2O21R	O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O	alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acyleicosasphing-4-enine	969.077	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(d20:1)(1-)	alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylicosasphing-4-enine(1-)	alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylicosasphingosine(1-)	ganglioside GM3(d20:1)(1-)		chebi:79210		pmid	18703820;	;formula	C44H76N2O21R
chebi:73326				Ala-Asn-Asn-Pro		L-alanyl-L-asparaginyl-L-asparaginyl-L-proline	L-Ala-L-Asn-L-Asn-L-Pro	ANNP	C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(O)=O	C16H26N6O7	A-N-N-P	414.41360	InChI=1S/C16H26N6O7/c1-7(17)13(25)20-8(5-11(18)23)14(26)21-9(6-12(19)24)15(27)22-4-2-3-10(22)16(28)29/h7-10H,2-6,17H2,1H3,(H2,18,23)(H2,19,24)(H,20,25)(H,21,26)(H,28,29)/t7-,8-,9-,10-/m0/s1	JMCUQXTXLJEQSY-XKNYDFJKSA-N		chebi:48030		formula	C16H26N6O7
chebi:100143				1-[(5S,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C	InChI=1S/C26H33FN4O5/c1-16-13-31(18(3)32)17(2)15-36-23-12-21(29-26(34)28-20-8-6-7-19(27)11-20)9-10-22(23)25(33)30(4)14-24(16)35-5/h6-12,16-17,24H,13-15H2,1-5H3,(H2,28,29,34)/t16-,17+,24-/m1/s1	C26H33FN4O5	500.563	MGTDWSJKTZULMI-XVTZWQNCSA-N		chebi:24995		lincs	LSM-11522;	;formula	C26H33FN4O5
chebi:113139				2-[2-(1-thiophen-2-ylethylidene)hydrazinyl]benzoic acid		260.313	C13H12N2O2S	CC(=NNC1=CC=CC=C1C(=O)O)C2=CC=CS2	InChI=1S/C13H12N2O2S/c1-9(12-7-4-8-18-12)14-15-11-6-3-2-5-10(11)13(16)17/h2-8,15H,1H3,(H,16,17)	PVYNOWWRJCXAPI-UHFFFAOYSA-N		chebi:22723		lincs	LSM-24550;	;formula	C13H12N2O2S
chebi:96771				1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)N=N2)[C@H](C)CO	C28H43N7O4	541.687	InChI=1S/C28H43N7O4/c1-21-16-35(22(2)19-36)27(37)8-7-15-34-17-24(30-31-34)20-39-26(21)18-32(3)28(38)29-23-9-11-25(12-10-23)33-13-5-4-6-14-33/h9-12,17,21-22,26,36H,4-8,13-16,18-20H2,1-3H3,(H,29,38)/t21-,22+,26-/m0/s1	HFDOIJULVRDPRU-VRUMLPLGSA-N		chebi:24995		lincs	LSM-8150;	;formula	C28H43N7O4
chebi:93834				2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9-purinyl]-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl]-3-(4-methoxyphenyl)propanamide		471.510	RXWNCPJZOCPEPQ-ZRKVXJNMSA-N	C22H29N7O5	InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14?,15-,16-,18-,22-/m1/s1	CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O		chebi:36987		lincs	LSM-4379;	;formula	C22H29N7O5
chebi:52143				flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside		OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O	719.62020	C33H35O18R5	flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucosides	Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside		chebi:22798		kegg	C15582;	;formula	C33H35O18R5
chebi:132219				5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate		ZPAJZAMPZXISSE-SIPVSCHGSA-M	(5S,6S)-epoxy-(18R)-hydroxy-(7E,9E,11Z,14Z,16E)-eicosapentaenoate	18(R)-hydroxy-5(S),6(S)-EpEPE(1-)	(5S,6S)-epoxy-(18R)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate	C20H27O4	5(S),6(S)-epoxy-18(R)-HEPE(1-)	InChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/p-1/b5-3-,8-6-,9-7+,13-10+,14-11+/t17-,18+,19+/m1/s1	4-{(2S,3S)-3-[(1E,3E,5Z,8Z,10E,12R)-12-hydroxytetradeca-1,3,5,8,10-pentaen-1-yl]oxiran-2-yl}butanoate	331.427	[C@H]1(CCCC([O-])=O)[C@H](/C=C/C=C/C=C\\C/C=C\\C=C\\[C@@H](CC)O)O1		chebi:133812	chebi:62937	chebi:57560	chebi:131871		pmid	21206090;	;formula	C20H27O4
chebi:95793				(8S,9R)-9-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		HYDPWGICXZADLJ-SVMVAKDDSA-N	C23H35N5O4	445.556	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=CC=C3)O)N=N2)[C@H](C)CO	InChI=1S/C23H35N5O4/c1-17-11-28(18(2)15-29)23(31)8-5-9-27-13-20(24-25-27)16-32-22(17)14-26(3)12-19-6-4-7-21(30)10-19/h4,6-7,10,13,17-18,22,29-30H,5,8-9,11-12,14-16H2,1-3H3/t17-,18+,22-/m0/s1		chebi:24995		lincs	LSM-7172;	;formula	C23H35N5O4
chebi:32187				Technetium Tc 99m succimer		Technetium Tc 99m succimer	C4H6O4S2.(Tc)n	Technetium Tc 99m dimercaptosuccinic acid				cas	65438-08-6;	;kegg	D02025;	;formula	C4H6O4S2.(Tc)n
chebi:61281				5-nitrosalicylic acid		OC(=O)c1cc(ccc1O)[N+]([O-])=O	5-nitro-2-hydroxybenzoic acid	2-hydroxy-5-nitrobenzoic acid	anilotic acid	C7H5NO5	PPDRLQLKHRZIJC-UHFFFAOYSA-N	InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)	183.11830		chebi:25389	chebi:88306		cas	96-97-9;	;pmid	20081004;	;formula	C7H5NO5;	;reaxys	2213719
chebi:103994				[4-(4-amino-2-quinazolinyl)-1-piperazinyl]-(2-furanyl)methanone		C1CN(CCN1C2=NC3=CC=CC=C3C(=N2)N)C(=O)C4=CC=CO4	323.350	C17H17N5O2	InChI=1S/C17H17N5O2/c18-15-12-4-1-2-5-13(12)19-17(20-15)22-9-7-21(8-10-22)16(23)14-6-3-11-24-14/h1-6,11H,7-10H2,(H2,18,19,20)	DECAUZVEBBDOOT-UHFFFAOYSA-N				lincs	LSM-15348;	;formula	C17H17N5O2
chebi:76066				1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxystearoyl]sphingosine		2-hydroxyoctadecanoylgalactosylceramide sulfate	InChI=1S/C42H81NO12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(49)43-34(35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-53-42-39(48)40(55-56(50,51)52)38(47)37(32-44)54-42/h28,30,34-40,42,44-48H,3-27,29,31-33H2,1-2H3,(H,43,49)(H,50,51,52)/b30-28+/t34-,35+,36+,37+,38-,39+,40-,42+/m0/s1	824.15700	1-(3-O-sulfo-beta-D-galactosyl)-N-(2R)-2-hydroxyoctadecanoylsphingosine	CCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	(2R)-2-hydroxy-N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}octadecanamide	C42H81NO12S	QAXLTFVHNINRAJ-BNGZFJQHSA-N		chebi:18318	chebi:18390		formula	C42H81NO12S
chebi:27725		chebi:22962	chebi:68331	chebi:3239		butin		(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-4H-chromen-4-one	C15H12O5	7,3',4'-Trihydroxyflavanone	(-)-butin	(-)-Butin	InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1	Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1	MJBPUQUGJNAPAZ-AWEZNQCLSA-N	272.25280		chebi:38739		wikipedia	Butin_(molecule);	;kegg	C09614;	;formula	272.25280	C15H12O5;	;cas	492-14-8;	;patent	CN101559051	CN101559050;	;pmid	22538659	20060874	18594949	19631197	3821138	22253095	22465834	21747713;	;knapsack	C00000945;	;reaxys	5289868
chebi:7854				oxyayanin A		360.31480	InChI=1S/C18H16O8/c1-23-8-4-12(21)15-14(5-8)26-17(18(25-3)16(15)22)9-6-11(20)13(24-2)7-10(9)19/h4-7,19-21H,1-3H3	KGJTXYKKHKRNIM-UHFFFAOYSA-N	5,2',5'-trihydroxy-3,7,4'-trimethoxyflavone	2-(2,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-1-benzopyran-4-one	COc1cc(O)c2c(c1)oc(-c1cc(O)c(OC)cc1O)c(OC)c2=O	C18H16O8		chebi:27124		kegg	C10115;	;formula	C18H16O8;	;lipid_maps_instance	LMPK12112516;	;cas	549-17-7;	;pmid	10048707;	;knapsack	C00001079
chebi:62661				beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-Glc-ol		912.83800	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-sorbitol	C34H60N2O26	VZPZVXOVQYCDEK-UZVBJWMMSA-N	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H]1O	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-D-glucitol	InChI=1S/C34H60N2O26/c1-9(42)35-17-24(51)20(47)13(5-39)56-31(17)55-8-16-23(50)30(27(54)34(59-16)60-28(12(45)4-38)19(46)11(44)3-37)62-32-18(36-10(2)43)29(22(49)15(7-41)57-32)61-33-26(53)25(52)21(48)14(6-40)58-33/h11-34,37-41,44-54H,3-8H2,1-2H3,(H,35,42)(H,36,43)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22+,23-,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-/m0/s1	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-glucitol	beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-Glc-ol	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-D-sorbitol				pmid	4112563;	;formula	C34H60N2O26
chebi:103056				2-[(3R,6aR,8R,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		InChI=1S/C20H28N2O4/c23-16-10-21-18-6-5-17(26-19(18)13-25-12-16)9-20(24)22-8-7-14-3-1-2-4-15(14)11-22/h1-4,16-19,21,23H,5-13H2/t16-,17-,18-,19+/m1/s1	360.448	C20H28N2O4	C1C[C@@H]2[C@H](COC[C@@H](CN2)O)O[C@H]1CC(=O)N3CCC4=CC=CC=C4C3	MNYFKSZVIZZWBR-MKXGPGLRSA-N				lincs	LSM-14402;	;formula	C20H28N2O4
chebi:70466				methyl foveolate A		[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@](C)(CCC(=O)OC)[C@@H](CC[C@@]21C)C(C)(C)O)[C@]1(C)CC[C@@H](O1)C(C)(C)O	dymalol	C31H54O5	InChI=1S/C31H54O5/c1-26(2,33)22-13-18-30(7)23(28(22,5)16-15-25(32)35-9)11-10-20-21(12-17-29(20,30)6)31(8)19-14-24(36-31)27(3,4)34/h20-24,33-34H,10-19H2,1-9H3/t20-,21+,22+,23-,24-,28+,29-,30-,31+/m1/s1	KMTSRTXGLOZVER-NWZPQFJUSA-N	506.75750				pmid	20939540;	;formula	C31H54O5
chebi:75262				pipacycline		pipacyclinum	[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCN(CCO)CC1)=C(O)[C@H]2N(C)C	InChI=1S/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,22,34-35,37-38,41-42H,7-14H2,1-3H3,(H,30,40)/t16-,17-,22-,28+,29-/m0/s1	XATZHCXBMKRRDO-REHNUXHNSA-N	(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-N-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide	N-((4-(2-Hydroxyethyl)-1-piperazinyl)methyl)tetracycline	N-(4-(beta-Hydroxyethyl)diethylenediamino-1-methyl)tetracycline	C29H38N4O9	mepicycline	pipacycline	586.63340	pipaciclina				cas	1110-80-1;	;patent	EA012203;	;pmid	13949715	13944906	4625269	5404598	5566185	4958219	13949714;	;formula	C29H38N4O9;	;reaxys	1614440
chebi:79500				3alpha,21-Dihydroxy-D-homo-5beta-pregn-17a(20)-en-11-one		JTOOMWOXUKJUIP-YMISHOMTSA-N	C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCC\\C(=C/CO)[C@@]3(C)CC(=O)[C@H]21	C22H34O3	InChI=1S/C22H34O3/c1-21-10-8-16(24)12-15(21)6-7-17-18-5-3-4-14(9-11-23)22(18,2)13-19(25)20(17)21/h9,15-18,20,23-24H,3-8,10-13H2,1-2H3/b14-9+/t15-,16-,17+,18+,20-,21+,22-/m1/s1	346.50360		chebi:23482		kegg	C14976;	;formula	C22H34O3
chebi:10502				dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose		thymidine 5'-[3-(3-amino-3,4,6-trideoxy-alpha-D-xylo-hexopyranosyl) dihydrogen diphosphate]	C[C@@H]1C[C@H](N)[C@@H](O)[C@H](O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	C16H27N3O13P2	dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose	MXOBHOLDACULIR-YIQYKESKSA-N	531.34540	InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9+,10+,11-,12-,13-,15-/m1/s1		chebi:28375		kegg	C11910;	;reaxys	8741156;	;formula	C16H27N3O13P2;	;pmid	12119032	18327916
chebi:8913				Ruscogenin		C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1	InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1	C27H42O4	Ruscogenin	430.621	QMQIQBOGXYYATH-IDABPMKMSA-N				cas	472-11-7;	;kegg	D08498	C08909;	;knapsack	C00003587;	;formula	C27H42O4
chebi:62482				4-deoxy-beta-L-threo-hex-4-enopyranuronate		C6H7O6	InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/p-1/t2-,4+,6-/m0/s1	IAKKJSVSFCTLRY-DJSBZWDSSA-M	O[C@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O	175.11620	(2S,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate	4-deoxy-beta-L-threo-hex-4-enopyranuronate	4-deoxy-L-threo-5-hexosulose-uronate		chebi:24591	chebi:35757		pmid	15906318	16870154	16781735;	;formula	C6H7O6;	;metacyc	CPD-13122
chebi:72746				lysophosphatidylethanolamine 0:0/20:4(8Z,11Z,14Z,17Z)		501.59310	LPE 0:0/20:4(8Z,11Z,14Z,17Z)	Lyso-PE(0:0/20:4(8Z,11Z,14Z,17Z))	C25H44NO7P	LysoPE(0:0/20:4(8Z,11Z,14Z,17Z))	(2R)-1-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-3-hydroxypropan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h3-4,6-7,9-10,12-13,24,27H,2,5,8,11,14-23,26H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-,13-12-/t24-/m1/s1	[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	BAKUYTLDCVITBO-YSKCIPFOSA-N	LPE(0:0/20:4(8Z,11Z,14Z,17Z))	PE 0:0/20:4(8Z,11Z,14Z,17Z)	PE(0:0/20:4(8Z,11Z,14Z,17Z))		chebi:28936	chebi:64569		hmdb	HMDB11488;	;pmid	22882828;	;formula	C25H44NO7P
chebi:101139				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		HNVRJEXAKGMODG-ZOCZFRKYSA-N	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C25H30N4O4S/c1-15-12-26-16(2)14-33-20-11-17(9-10-18(20)25(31)29(3)13-21(15)32-4)27-23(30)24-28-19-7-5-6-8-22(19)34-24/h5-11,15-16,21,26H,12-14H2,1-4H3,(H,27,30)/t15-,16-,21+/m1/s1	482.597	C25H30N4O4S		chebi:24995		lincs	LSM-12508;	;formula	C25H30N4O4S
chebi:94179				2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-thiazolone		C11H10N2O3S	COC1=C(C=CC(=C1)C=C2C(=O)N=C(S2)N)O	ICKPGBPIOPGQTC-UHFFFAOYSA-N	InChI=1S/C11H10N2O3S/c1-16-8-4-6(2-3-7(8)14)5-9-10(15)13-11(12)17-9/h2-5,14H,1H3,(H2,12,13,15)	250.275		chebi:51683		lincs	LSM-4799;	;formula	C11H10N2O3S
chebi:110554				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C24H34N4O5S/c1-17-13-28(14-19-7-6-10-25-12-19)18(2)16-33-22-11-20(26-34(5,30)31)8-9-21(22)24(29)27(3)15-23(17)32-4/h6-12,17-18,23,26H,13-16H2,1-5H3/t17-,18+,23+/m1/s1	C24H34N4O5S	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3	OOYNITMNEHZMFB-STSQHVNTSA-N	490.618		chebi:24995		lincs	LSM-21999;	;formula	C24H34N4O5S
chebi:102201				2-[(1R,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		InChI=1S/C25H29F2N3O5/c1-30(2)12-24(33)29-16-4-6-21-18(8-16)19-9-17(34-22(13-31)25(19)35-21)10-23(32)28-11-14-7-15(26)3-5-20(14)27/h3-8,17,19,22,25,31H,9-13H2,1-2H3,(H,28,32)(H,29,33)/t17-,19-,22+,25+/m0/s1	489.513	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=C(C=CC(=C4)F)F	C25H29F2N3O5	PTZKUMYBXIPSAJ-CMJNZLRFSA-N		chebi:22475		lincs	LSM-13559;	;formula	C25H29F2N3O5
chebi:81261				Avicholate		PFMAXGIVRQIQPX-JSFQCDATSA-N	Avicholic acid	C24H40O5	C[C@H](CCC(O)=O)[C@H]1[C@H](O)C[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C24H40O5/c1-13(4-5-20(28)29)22-19(27)12-17-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17+,18-,19-,21-,22+,23+,24+/m1/s1	408.57140		chebi:3098		kegg	C17667;	;formula	C24H40O5
chebi:58122				N(6)-acetyl-N(6)-hydroxy-L-lysine zwitterion		204.22360	InChI=1S/C8H16N2O4/c1-6(11)10(14)5-3-2-4-7(9)8(12)13/h7,14H,2-5,9H2,1H3,(H,12,13)/t7-/m0/s1	(2S)-6-[acetyl(hydroxy)amino]-2-azaniumylhexanoate	YXKGOSZASIKYPU-ZETCQYMHSA-N	N(6)-acetyl-N(6)-hydroxy-L-lysine	C8H16N2O4	CC(=O)N(O)CCCC[C@H]([NH3+])C([O-])=O				formula	C8H16N2O4
chebi:86222				borax		Sodium biborate decahydrate	Sodium pyroborate decahydrate	Sodium tetraborate decahydrate	O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].OB1O[B-]2(O)OB(O)O[B-](O)(O1)O2	417.40300	WGXQAZYFZVZEGQ-UHFFFAOYSA-N	Sodium borate decahydrate	B4H24Na2O19	Disodium tetraborate decahydrate	Na2[B4O5(OH)4].10H2O	InChI=1S/B4H4O9.2Na.10H2O/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3;;;;;;;;;;;;/h5-8H;;;10*1H2/q-2;2*+1;;;;;;;;;;	sodium 1,3,5,7-tetrahydroxybicyclo[3.3.1]tetraboroxane-1,5-diide--water (1/10)		chebi:38889		cas	1303-96-4;	;wikipedia	Borax;	;reaxys	14273855	16805101;	;formula	B4H24Na2O19;	;pmid	23293135	25440351	26027551	25557285
chebi:40886				beta-L-arabinopyranose		beta-L-arabinopyranose	SRBFZHDQGSBBOR-KLVWXMOXSA-N	InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1	150.12990	BETA-L-ARABINOSE	C5H10O5	O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O		chebi:17535		cas	5328-37-0;	;pdbechem	ARB;	;kegg	C02479	C11476;	;formula	C5H10O5;	;gmelin	1732761;	;beilstein	1722190;	;knapsack	C00001113
chebi:101360				LSM-12724		600.730	VOTKEIORIBNPMA-CTWZREHQSA-N	InChI=1S/C33H36N4O5S/c1-22-18-37(23(2)20-38)33(39)32-31(27-14-8-9-15-28(27)36(32)4)26-13-7-5-12-25(26)21-42-29(22)19-35(3)43(40,41)30-16-10-6-11-24(30)17-34/h5-16,22-23,29,38H,18-21H2,1-4H3/t22-,23+,29-/m0/s1	C33H36N4O5S	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4C#N)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:46867		lincs	LSM-12724;	;formula	C33H36N4O5S
chebi:58554		chebi:59509		gibberellin A44(1-)		(1R,4aR,4bR,7S,9aS,10S,10aS)-7-hydroxy-1-methyl-8-methylidene-12-oxododecahydro-7,9a-methano-1,4a-(methanooxymethano)benzo[a]azulene-10-carboxylate	(1R,2R,5S,8S,9S,10S,11R)-5-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1(5,8).0(1,10).0(2,8)]octadecane-9-carboxylate	7alpha-hydroxy-1beta-methyl-8-methylidene-12-oxo-1alpha,4a-(methanooxymethano)-4aalpha,4bbeta-gibbane-10beta-carboxylate	KSBJAONOPKRVRR-YTJHIPEWSA-M	345.40950	gibberellin A44	C20H25O5	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)CCC[C@@]21COC3=O	InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/p-1/t12-,13+,14+,17+,18+,19-,20-/m0/s1		chebi:59139		formula	C20H25O5
chebi:61098				sorgoleone(1-)		InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/p-1/b6-5-,9-8-	C22H29O4	sorgoleone anion	4-methoxy-3,6-dioxo-2-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]cyclohexa-1,4-dien-1-olate	FGWRUVXUQWGLOX-AFJQJTPPSA-M	357.46330	sorgoleone	COC1=CC(=O)C([O-])=C(CCCCCCC\\C=C/C\\C=C/CC=C)C1=O				formula	C22H29O4
chebi:89644				3-Methoxy-4-Hydroxyphenylglycol sulfate		MHPG-sulfate	[2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulfonic acid	3-Methoxy-4-Hydroxyphenylglycol Sulfate	264.254	4-Hydroxy-3-methoxyphenylglycol sulphate	S(OC(CO)C1=CC(OC)=C(O)C=C1)(O)(=O)=O	(3-Methoxy-4-sulfonyloxyphenyl)glycol	MHPG-sulphate	C9H12O7S	SBKADJXSGGTEPN-UHFFFAOYSA-N	3-Methoxy-4-Hydroxyphenyl Glycol Sulfate	4-Hydroxy-3-methoxyphenylglycol sulfate	InChI=1S/C9H12O7S/c1-15-8-4-6(2-3-7(8)11)9(5-10)16-17(12,13)14/h2-4,9-11H,5H2,1H3,(H,12,13,14)		chebi:30879		cas	71324-20-4;	;hmdb	HMDB03332;	;pmid	3773351	6403958;	;formula	C9H12O7S
chebi:38299				vernolic acid		C18H32O3	12,13-monoepoxy-cis-9-octadecenoic acid	12,13-epoxy-cis-9-octadecenoic acid	cis-12,13-ep, 9c-18:1	Vernolsaeure	12,13-cis-epoxyoctadecenoic acid	(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acids	12(13)-EpOME	CCPPLLJZDQAOHD-FLIBITNWSA-N	InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-	acide vernolique	CCCCCC1OC1C\\C=C/CCCCCCCC(O)=O	(9Z)-12,13-epoxyoctadecenoic acid	12,13-epoxy-9(Z)-octadecenoic acid	vernolic acids	cis-12,13-epoxy-9-octadecenoic acid	(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid	Vernolsaeuren	296.44488		chebi:25413	chebi:72659	chebi:15904	chebi:61498		reaxys	1430549;	;pmid	9930408	20078841;	;formula	C18H32O3;	;lipid_maps_instance	LMFA02000038
chebi:17680		chebi:21000	chebi:12966	chebi:4168		D-glucose 1,6-bisphosphate		D-Glucose 1,6-bisphosphate	340.11570	C6H14O12P2	InChI=1S/C6H14O12P2/c7-1-4(18-20(14,15)16)6(10)5(9)3(8)2-17-19(11,12)13/h1,3-6,8-10H,2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4+,5-,6-/m1/s1	2,6-di-O-phosphono-D-glucose	ZJHWKVNJCGZAFV-JGWLITMVSA-N	D-glucose 1,6-bis(dihydrogen phosphate)	D-Glucose 1,6-biphosphate	[H]C(=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O				cas	10139-18-1;	;kegg	C00660;	;formula	C6H14O12P2
chebi:124383				N-[(2R,3S)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		C27H36F3N5O6	LAZQAGYBQQVAFO-DMPWYTOCSA-N	InChI=1S/C27H36F3N5O6/c1-15-12-35(16(2)14-36)24(38)11-19-10-20(31-23(37)8-9-27(28,29)30)6-7-21(19)40-22(15)13-34(5)26(39)32-25-17(3)33-41-18(25)4/h6-7,10,15-16,22,36H,8-9,11-14H2,1-5H3,(H,31,37)(H,32,39)/t15-,16+,22-/m0/s1	583.601	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@H](C)CO				lincs	LSM-35825;	;formula	C27H36F3N5O6
chebi:129817				[(1R)-2-[(4-fluorophenyl)methyl]-7-methoxy-1'-methyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		CN1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=C(C=C5)F	C25H30FN3O2	423.524	InChI=1S/C25H30FN3O2/c1-28-11-9-25(10-12-28)16-29(14-17-3-5-18(26)6-4-17)22(15-30)24-23(25)20-8-7-19(31-2)13-21(20)27-24/h3-8,13,22,27,30H,9-12,14-16H2,1-2H3/t22-/m0/s1	KCUPEQASNPUUCR-QFIPXVFZSA-N				lincs	LSM-41368;	;formula	C25H30FN3O2
chebi:9402				taraxerol		(3beta)-D-friedoolean-14-en-3-ol	GGGUGZHBAOMSFJ-GADYQYKKSA-N	taraxerol	D-friedoolean-14-en-3beta-ol	InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1	(3S,4aR,6aR,8aR,12aR,12bS,14aR,14bR)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol	skimmiol	[H][C@@]12CC[C@@]3(C)C4=CC[C@@]5(C)CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C	tiliadin	alnulin	C30H50O	426.71740		chebi:35681		kegg	C08637;	;formula	C30H50O;	;cas	127-22-0;	;metacyc	17803686;	;reaxys	2063451;	;knapsack	C00003758;	;pmid	17994532	17803686
chebi:80790				afzelin		Kaempferin	C21H20O10	InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside	C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O	Kaempferol 3-O-alpha-L-rhamnoside	432.37750	SOSLMHZOJATCCP-AEIZVZFYSA-N				wikipedia	Afzelin;	;pdbechem	AFE;	;kegg	C16911;	;formula	C21H20O10;	;lipid_maps_instance	LMPK12111842;	;cas	482-39-3;	;pmid	24642906	23626759	24423008;	;knapsack	C00005140;	;reaxys	1359648
chebi:71436				3-oxoisooctadecanoyl-CoA		C39H68N7O18P3S	3-oxoisooctadecanoyl-coenzyme A	VWIBFNJZEONKKS-LFZQUHGESA-N	CC(C)CCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C39H68N7O18P3S/c1-26(2)15-13-11-9-7-5-6-8-10-12-14-16-27(47)21-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(3,4)23-61-67(58,59)64-66(56,57)60-22-28-33(63-65(53,54)55)32(50)38(62-28)46-25-45-31-35(40)43-24-44-36(31)46/h24-26,28,32-34,38,50-51H,5-23H2,1-4H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t28-,32-,33-,34+,38-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(16-methyl-3-oxoheptadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	16-methyl-3-oxoheptadecanoyl-coenzyme A	16-methyl-3-oxoheptadecanoyl-CoA	3-oxoisostearoyl-coenzyme A	3-ketoisooctadecanoyl-coenzyme A	3-ketoisooctadecanoyl-CoA	3-oxoisostearoyl-CoA	1047.98000		chebi:33184	chebi:85348	chebi:25271	chebi:15489		formula	C39H68N7O18P3S
chebi:117879				1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C	590.754	InChI=1S/C34H46N4O5/c1-23-20-38(24(2)22-39)33(40)29-19-27(35-34(41)36-30-15-10-13-26-12-6-7-14-28(26)30)16-17-31(29)43-25(3)11-8-9-18-42-32(23)21-37(4)5/h6-7,10,12-17,19,23-25,32,39H,8-9,11,18,20-22H2,1-5H3,(H2,35,36,41)/t23-,24+,25-,32-/m1/s1	HBVPERRGRWZCML-PWRUDQNKSA-N	C34H46N4O5		chebi:24995		lincs	LSM-29328;	;formula	C34H46N4O5
chebi:53334				poly[dimethylsiloxane-co-[3-(2-(2-hydroxyethoxy)ethoxy)propyl]methylsiloxane] macromolecule		(C2H6OSi)m.(C8H18O4Si)n	PDMSHEPMS	poly[dimethylsiloxane-co-[3-(2-(2-hydroxyethoxy)ethoxy)propyl]methylsiloxane]		chebi:48140		formula	(C2H6OSi)m.(C8H18O4Si)n
chebi:106104				N-[[(2S,3R)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridinecarboxamide		464.558	InChI=1S/C26H32N4O4/c1-17-14-30(18(2)16-31)25(32)21-12-20(19-8-4-5-9-19)13-28-24(21)34-23(17)15-29(3)26(33)22-10-6-7-11-27-22/h6-8,10-13,17-18,23,31H,4-5,9,14-16H2,1-3H3/t17-,18+,23-/m1/s1	C26H32N4O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=CC=CC=N4)[C@@H](C)CO	HJKYHUWIGCJTPR-IEGUWTFLSA-N		chebi:25529		lincs	LSM-17465;	;formula	C26H32N4O4
chebi:65369				acumitin		1,3-dihydroxy-2-(2-hydroxybenzyl)-4-(3-phenylpropanoyl)-9H-xanthen-9-one	C29H22O6	InChI=1S/C29H22O6/c30-21-12-6-4-10-18(21)16-20-27(33)24(22(31)15-14-17-8-2-1-3-9-17)29-25(28(20)34)26(32)19-11-5-7-13-23(19)35-29/h1-13,30,33-34H,14-16H2	466.48140	Oc1ccccc1Cc1c(O)c(C(=O)CCc2ccccc2)c2oc3ccccc3c(=O)c2c1O	NIFSYUFGZVWGGD-UHFFFAOYSA-N		chebi:71230	chebi:51149		reaxys	9740342;	;formula	C29H22O6;	;pmid	14709883
chebi:115853				2-methoxy-N-[(4R,7S,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C23H35N3O7/c1-15-10-26(22(28)14-31-5)16(2)12-33-19-8-7-17(24-21(27)13-30-4)9-18(19)23(29)25(3)11-20(15)32-6/h7-9,15-16,20H,10-14H2,1-6H3,(H,24,27)/t15-,16+,20+/m0/s1	465.541	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	LPUASZNJMDRPQZ-RZQQEMMASA-N	C23H35N3O7		chebi:24995		lincs	LSM-27310;	;formula	C23H35N3O7
chebi:104301				1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		462.583	WKMZWDZZZDEYCM-LZJOCLMNSA-N	InChI=1S/C24H38N4O5/c1-7-11-25-24(31)26-18-9-10-20-19(12-18)23(30)27(5)14-21(32-6)16(3)13-28(22(29)8-2)17(4)15-33-20/h9-10,12,16-17,21H,7-8,11,13-15H2,1-6H3,(H2,25,26,31)/t16-,17-,21+/m1/s1	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC)C	C24H38N4O5		chebi:24995		lincs	LSM-15666;	;formula	C24H38N4O5
chebi:34136				11-Undecanolactone		C11H20O2	InChI=1S/C11H20O2/c12-11-9-7-5-3-1-2-4-6-8-10-13-11/h1-10H2	11-Undecanolactone	184.276	MVOSYKNQRRHGKX-UHFFFAOYSA-N	O=C1CCCCCCCCCCO1		chebi:25106		kegg	C13823;	;formula	C11H20O2
chebi:114695				1-(2-methoxyphenyl)-5-(phenylmethyl)-1,3,5-triazinane-2-thione		COC1=CC=CC=C1N2CN(CNC2=S)CC3=CC=CC=C3	InChI=1S/C17H19N3OS/c1-21-16-10-6-5-9-15(16)20-13-19(12-18-17(20)22)11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,18,22)	XRORQPYKVYMLRB-UHFFFAOYSA-N	313.419	C17H19N3OS				lincs	LSM-26157;	;formula	C17H19N3OS
chebi:33496				rubidide		Rb(-)	Rb	rubidide	rubidide(1-)	rubidide(-I)	VKTONJJWIAOTTR-UHFFFAOYSA-N	[Rb-]	85.46780	InChI=1S/Rb/q-1				formula	Rb
chebi:7575				nimodipine		nimodipino	nimodipine	isopropyl 2-methoxyethyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate	C21H26N2O7	2,6-dimethyl-4-(3'-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid 3-beta-methoxyethyl ester 5-isopropyl ester	UIAGMCDKSXEBJQ-UHFFFAOYSA-N	InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3	Periplum	Nimotop	nimodipinum	isopropyl 2-methoxyethyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate	418.44030	COCCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC(C)C	2-methoxyethyl propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate	Nimodipine	BAY e 9736				wikipedia	Nimodipine;	;lincs	LSM-1659;	;kegg	C07267	D00438;	;formula	C21H26N2O7;	;drugbank	DB00393;	;cas	66085-59-4;	;patent	DE2117571	US3799934;	;pmid	21869451	17110283	12137606	8519001	16180362	22262041	22300914;	;reaxys	459792
chebi:63216				5(S),8(R)-DiHODE		C18H32O4	(5S,8R)-5,8-dihydroxylinoleic acid	(5S,8R,9Z,12Z)-5,8-dihydroxyoctadeca-9,12-dienoic acid	312.44430	InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17(20)12-10-13-18(21)22/h6-7,9,11,16-17,19-20H,2-5,8,10,12-15H2,1H3,(H,21,22)/b7-6-,11-9-/t16-,17-/m0/s1	CCCCC\\C=C/C\\C=C/[C@H](O)CC[C@@H](O)CCCC(O)=O	CVXOCQUHJDKXHR-JFKQHRMJSA-N		chebi:35972	chebi:36326		pmid	20045744	21130068	19286665;	;formula	C18H32O4
chebi:34323				3,4-Dichlorophenol		3,4-Dichlorophenol	InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H	C6H4Cl2O	Oc1ccc(Cl)c(Cl)c1	163.001	WDNBURPWRNALGP-UHFFFAOYSA-N		chebi:23702		cas	95-77-2;	;kegg	C14462;	;formula	C6H4Cl2O
chebi:90348				glucose 6-monomycolate (C85)		RGSQZMPMFUCINU-SXBJGZNFSA-N	InChI=1S/C91H178O9/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-30-34-38-45-51-57-63-69-75-83(90(96)99-79-86-87(93)88(94)89(95)91(97)100-86)84(92)76-70-64-58-52-46-41-40-44-50-56-62-68-74-82-78-81(82)73-67-61-55-49-43-37-33-29-28-31-35-39-47-53-59-65-71-77-85(98-4)80(3)72-66-60-54-48-42-36-32-22-20-18-16-14-12-10-8-6-2/h80-89,91-95,97H,5-79H2,1-4H3/t80?,81?,82?,83-,84-,85?,86-,87-,88+,89-,91-/m1/s1	1416.385	6-O-[(2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoyl]-D-glucopyranose	glucose 6-monomycolate (C85)	C91H178O9	C(CC(C(CCCCCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCC[C@@H](O)[C@H](C(=O)OC[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)O)CCCCCCCCCCCCCCCCCCCCCCCC)C1)OC)C)CCCCCCCCCCCCCCCC	GMM		chebi:74253		pmid	26466957;	;formula	C91H178O9
chebi:121549				1,3-dimethyl-5-[1-(1-phenylethylamino)propylidene]-1,3-diazinane-2,4,6-trione		315.368	VGVRPXDWSAJPOU-UHFFFAOYSA-N	CCC(=C1C(=O)N(C(=O)N(C1=O)C)C)NC(C)C2=CC=CC=C2	C17H21N3O3	InChI=1S/C17H21N3O3/c1-5-13(18-11(2)12-9-7-6-8-10-12)14-15(21)19(3)17(23)20(4)16(14)22/h6-11,18H,5H2,1-4H3				lincs	LSM-32992;	;formula	C17H21N3O3
chebi:123518				1-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2-fluorophenyl)urea		FXQPIHLBIKTXQP-UIAACRFSSA-N	C1C[C@@H]([C@H](O[C@H]1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CO)NC(=O)NC3=CC=CC=C3F	InChI=1S/C21H25ClFN3O5S/c22-14-5-8-16(9-6-14)32(29,30)24-12-11-15-7-10-19(20(13-27)31-15)26-21(28)25-18-4-2-1-3-17(18)23/h1-6,8-9,15,19-20,24,27H,7,10-13H2,(H2,25,26,28)/t15-,19+,20-/m1/s1	485.959	C21H25ClFN3O5S				lincs	LSM-34960;	;formula	C21H25ClFN3O5S
chebi:53506				2,4,5-trinitrobenzenesulfonic acid		2,4,5-Trinitrobenzolsulfonsaeure	InChI=1S/C6H3N3O9S/c10-7(11)3-1-5(9(14)15)6(19(16,17)18)2-4(3)8(12)13/h1-2H,(H,16,17,18)	trinitrobenzenesulfonic acid	trinitrobenzene sulfonic acid	OS(=O)(=O)c1cc(c(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O	293.16800	C6H3N3O9S	2,4,5-trinitrobenzenesulfonic acid	HUPDIVYMUZMPMO-UHFFFAOYSA-N		chebi:33555		beilstein	2775827;	;reaxys	2775827;	;formula	C6H3N3O9S;	;pmid	23307618	9326394
chebi:35262				UDP-amino sugar		UDP-amino sugar	UDP-amino sugars		chebi:17297		formula	
chebi:105617				3-propoxy-N-[sulfanylidene-[3-(trifluoromethyl)anilino]methyl]benzamide		C18H17F3N2O2S	CCCOC1=CC=CC(=C1)C(=O)NC(=S)NC2=CC=CC(=C2)C(F)(F)F	382.402	InChI=1S/C18H17F3N2O2S/c1-2-9-25-15-8-3-5-12(10-15)16(24)23-17(26)22-14-7-4-6-13(11-14)18(19,20)21/h3-8,10-11H,2,9H2,1H3,(H2,22,23,24,26)	YWMPBINJAQZDGR-UHFFFAOYSA-N				lincs	LSM-16980;	;formula	C18H17F3N2O2S
chebi:72994				cardiolipin 68:4(2-)		CL 68:4	C77H14O17P2		chebi:62237		pmid	18373617	18454555	16449763	18703489;	;formula	C77H14O17P2
chebi:98996				LSM-10375		NNSFVWHQEZSLFM-KZKAQZJJSA-N	CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CN=CN=C4)[C@H]1N2C(=O)NC5=CC=CC=C5)CO	InChI=1S/C26H28N6O4/c1-2-10-29-24(34)22-19(14-33)21-13-31-20(9-8-18(25(31)35)16-11-27-15-28-12-16)23(22)32(21)26(36)30-17-6-4-3-5-7-17/h3-9,11-12,15,19,21-23,33H,2,10,13-14H2,1H3,(H,29,34)(H,30,36)/t19-,21-,22+,23+/m0/s1	488.539	C26H28N6O4				lincs	LSM-10375;	;formula	C26H28N6O4
chebi:68783				alternariol monomethyl ether		[H]OC1C([H])C2OC(=O)C3C(O[H])C([H])C(OC([H])([H])[H])C([H])C3C2C(C1[H])C([H])([H])[H]	C15H24O5	284.34810	GRGPTCSMLRMDQK-UHFFFAOYSA-N	InChI=1S/C15H24O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h7-14,16-17H,3-6H2,1-2H3				chemspider	4514573;	;pmid	12357398;	;formula	C15H24O5
chebi:101012				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide		CTEVGNUGMCZMIF-ZDXQCDESSA-N	COC1=CC=C(C=C1)C2=CN(N=N2)CC[C@@H]3CC[C@H]([C@@H](O3)CO)NC(=O)CCN4CCCCC4	471.593	C25H37N5O4	InChI=1S/C25H37N5O4/c1-33-20-7-5-19(6-8-20)23-17-30(28-27-23)16-11-21-9-10-22(24(18-31)34-21)26-25(32)12-15-29-13-3-2-4-14-29/h5-8,17,21-22,24,31H,2-4,9-16,18H2,1H3,(H,26,32)/t21-,22+,24-/m0/s1				lincs	LSM-12385;	;formula	C25H37N5O4
chebi:125510				2-chloro-10-phenothiazinecarboxylic acid ethyl ester		RMMRFDPUYXLDKM-UHFFFAOYSA-N	C15H12ClNO2S	CCOC(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	InChI=1S/C15H12ClNO2S/c1-2-19-15(18)17-11-5-3-4-6-13(11)20-14-8-7-10(16)9-12(14)17/h3-9H,2H2,1H3	305.781				lincs	LSM-37016;	;formula	C15H12ClNO2S
chebi:106404				1-(3-chlorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33ClN4O4	BTNLJZNTSQHFEG-SAHWJRBASA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C	489.008	InChI=1S/C25H33ClN4O4/c1-16-13-29(3)17(2)15-34-22-10-9-20(12-21(22)24(31)30(4)14-23(16)33-5)28-25(32)27-19-8-6-7-18(26)11-19/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17+,23-/m1/s1		chebi:24995		lincs	LSM-17763;	;formula	C25H33ClN4O4
chebi:118092				2-[(2R,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-pyrimidinylmethyl)acetamide		C19H21FN4O5S	NDIHUDUSPABKLT-NXHRZFHOSA-N	C1=C[C@H]([C@@H](O[C@H]1CC(=O)NCC2=NC=NC=C2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	436.459	InChI=1S/C19H21FN4O5S/c20-13-1-4-16(5-2-13)30(27,28)24-17-6-3-15(29-18(17)11-25)9-19(26)22-10-14-7-8-21-12-23-14/h1-8,12,15,17-18,24-25H,9-11H2,(H,22,26)/t15-,17-,18+/m1/s1		chebi:35358		lincs	LSM-29541;	;formula	C19H21FN4O5S
chebi:87167				S-[(2E,6E)-farnesyl]-L-cysteine methyl ester		339.53600	C19H33NO2S	S-Farnesylcysteine alpha-carboxyl methyl ester	InChI=1S/C19H33NO2S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-23-14-18(20)19(21)22-5/h8,10,12,18H,6-7,9,11,13-14,20H2,1-5H3/b16-10+,17-12+/t18-/m0/s1	COC(=O)[C@@H](N)CSC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	SIEHZFPZQUNSAS-GCVUPTOQSA-N	methyl S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-L-cysteinate	Farnesylcysteine methyl ester		chebi:46874		cas	125741-64-2;	;pmid	2271607	8199308;	;formula	C19H33NO2S;	;reaxys	4354459
chebi:102654				(2R,3R,3aS,9bS)-1-ethyl-7-(4-fluorophenyl)-3-(hydroxymethyl)-N-[2-(1-methyl-4-imidazolyl)ethyl]-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C26H30FN5O3	CCN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC=C(C=C4)F)[C@H]([C@@H]1C(=O)NCCC5=CN(C=N5)C)CO	InChI=1S/C26H30FN5O3/c1-3-31-23-20(21(14-33)24(31)25(34)28-11-10-18-12-30(2)15-29-18)13-32-22(23)9-8-19(26(32)35)16-4-6-17(27)7-5-16/h4-9,12,15,20-21,23-24,33H,3,10-11,13-14H2,1-2H3,(H,28,34)/t20-,21-,23+,24-/m1/s1	QCFMKJOQGAVCFD-CJTFWIGWSA-N	479.547				lincs	LSM-14001;	;formula	C26H30FN5O3
chebi:25940				peroxides		[*]OO[*]	O2R2	a peroxide				formula	O2R2
chebi:78257				isoglobside		isoglobsides		chebi:36520		pmid	18810447	18630988;	;formula	
chebi:117254				1-(4-fluorophenyl)-3-hydroxy-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione		InChI=1S/C17H15F4NO3/c1-15(2)7-11-13(12(23)8-15)16(25,17(19,20)21)14(24)22(11)10-5-3-9(18)4-6-10/h3-6,25H,7-8H2,1-2H3	C17H15F4NO3	ZHARTMFQCHWLBD-UHFFFAOYSA-N	357.300	CC1(CC2=C(C(=O)C1)C(C(=O)N2C3=CC=C(C=C3)F)(C(F)(F)F)O)C		chebi:23763		lincs	LSM-28703;	;formula	C17H15F4NO3
chebi:68408				plakortolide K		CEXBAUGPNZWHBZ-DMTNHVFBSA-N	[H][C@@]12CC(=O)O[C@]1(C)C[C@](C)(CCCCCCCCCCCCc1ccccc1)OO2	InChI=1S/C26H40O4/c1-25(21-26(2)23(29-30-25)20-24(27)28-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,23H,3-10,12,15-16,19-21H2,1-2H3/t23-,25+,26-/m1/s1	C26H40O4	416.59340	(3S,4aR,7aR)-3,4a-dimethyl-3-(12-phenyldodecyl)tetrahydrofuro[3,2-c][1,2]dioxin-6(3H)-one		chebi:37581		reaxys	21309205;	;formula	C26H40O4;	;pmid	21261297
chebi:105061				6-[(3,4-dimethoxyphenyl)methyl]-3-[(2-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methylhydrazo]-2H-1,2,4-triazin-5-one		InChI=1S/C19H19N5O5/c1-28-16-6-3-11(8-17(16)29-2)7-14-18(27)21-19(24-22-14)23-20-10-12-4-5-13(25)9-15(12)26/h3-6,8-10,20,26H,7H2,1-2H3,(H2,21,23,24,27)	C19H19N5O5	COC1=C(C=C(C=C1)CC2=NNC(=NC2=O)NNC=C3C=CC(=O)C=C3O)OC	IHMAKURAYRUGML-UHFFFAOYSA-N	397.385		chebi:51681		lincs	LSM-16424;	;formula	C19H19N5O5
chebi:44245				menaquinone-7		648.99920	InChI=1S/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+	2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-3-methylnaphthalene-1,4-dione	RAKQPZMEYJZGPI-LJWNYQGCSA-N	MK-7	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=O	menaquinone 7	C46H64O2	MENAQUINONE-7	menaquinone-7	(all-E)-2-(3,7,11,15,19,23,27-heptamethyl-2,6,10,14,18,22,26-octacosaheptaenyl)-3-methyl-1,4-naphthalenedione	vitamin K2(35)	(all-E)-2-(3,7,11,15,19,23,27-heptamethyl-2,6,10,14,18,22,26-octacosahept-aenyl)-3-methyl-1,4-naphthoquinone		chebi:16374		pmid	24173914	24453233	24174310	24296867;	;cas	2124-57-4;	;pdbechem	MQ7;	;formula	C46H64O2;	;beilstein	2343160;	;reaxys	2343160;	;metacyc	CPD-9718
chebi:103148				2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-(2-pyridin-4-ylethyl)acetamide		C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)CC3=CC=CC=N3	InChI=1S/C22H28N4O4/c27-15-20-19(26-22(29)13-17-3-1-2-9-24-17)5-4-18(30-20)14-21(28)25-12-8-16-6-10-23-11-7-16/h1-3,6-7,9-11,18-20,27H,4-5,8,12-15H2,(H,25,28)(H,26,29)/t18-,19+,20+/m1/s1	GUCCOCGWZUYAMY-AABGKKOBSA-N	412.483	C22H28N4O4				lincs	LSM-14493;	;formula	C22H28N4O4
chebi:48923				erythromycin		erythromycine	erthromycin	eritromicina		chebi:23953		wikipedia	Erythromycin;	;drugbank	DB00199;	;hmdb	HMDB14344;	;formula	;	;patent	US2653899
chebi:103699				(2S)-2-[(4S,5S)-8-(1-cyclopentenyl)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C26H40N2O5S	492.673	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	WLSSZJWPMNLWIC-ZYLNGJIFSA-N	InChI=1S/C26H40N2O5S/c1-19-15-28(20(2)18-29)34(30,31)26-9-8-23(22-6-4-5-7-22)14-24(26)33-25(19)17-27(3)16-21-10-12-32-13-11-21/h6,8-9,14,19-21,25,29H,4-5,7,10-13,15-18H2,1-3H3/t19-,20-,25+/m0/s1		chebi:35618		lincs	LSM-15043;	;formula	C26H40N2O5S
chebi:6182				aldehydo-L-arabinose		[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)CO	L-Arabinose	(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal	PYMYPHUHKUWMLA-VAYJURFESA-N	150.12990	aldehydo-L-arabinose	InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1	C5H10O5	aldehydo-L-arabino-pentose		chebi:46982	chebi:30849		cas	5328-37-0;	;kegg	C11476;	;formula	C5H10O5;	;beilstein	5244985	1723085;	;pmid	17336832;	;reaxys	1723085
chebi:118214				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]-4-methoxybenzenesulfonamide		CC(C)C1=CN(N=N1)CC[C@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)OC	438.543	C20H30N4O5S	BQBXUVFZTSPBJE-IMFGXOCKSA-N	InChI=1S/C20H30N4O5S/c1-14(2)19-12-24(23-21-19)11-10-16-6-9-18(20(13-25)29-16)22-30(26,27)17-7-4-15(28-3)5-8-17/h4-5,7-8,12,14,16,18,20,22,25H,6,9-11,13H2,1-3H3/t16-,18+,20-/m1/s1				lincs	LSM-29663;	;formula	C20H30N4O5S
chebi:93407				2-methyl-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-pyrimidinamine		CC1=NC=C(C(=N1)N)CN2CCC(=CC2)C3=CC=CC=C3	KABDATZAOUSYES-UHFFFAOYSA-N	C17H20N4	280.368	InChI=1S/C17H20N4/c1-13-19-11-16(17(18)20-13)12-21-9-7-15(8-10-21)14-5-3-2-4-6-14/h2-7,11H,8-10,12H2,1H3,(H2,18,19,20)				lincs	LSM-3796;	;formula	C17H20N4
chebi:123157				1-ethyl-N-[3-(4-morpholinyl)propyl]-2-oxo-6-benzo[cd]indolesulfonamide		403.497	C20H25N3O4S	MOSVYFYSQBDGJR-UHFFFAOYSA-N	CCN1C2=C3C(=C(C=C2)S(=O)(=O)NCCCN4CCOCC4)C=CC=C3C1=O	InChI=1S/C20H25N3O4S/c1-2-23-17-7-8-18(15-5-3-6-16(19(15)17)20(23)24)28(25,26)21-9-4-10-22-11-13-27-14-12-22/h3,5-8,21H,2,4,9-14H2,1H3				lincs	LSM-34599;	;formula	C20H25N3O4S
chebi:512				1,3,4,5-tetracaffeoylquinic acid		C43H36O18	OC(=O)[C@]1(C[C@@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H](C1)OC(=O)\\C=C\\c1ccc(O)c(O)c1)OC(=O)\\C=C\\c1ccc(O)c(O)c1	1,3,4,5-Tetracaffeoylquinic acid	VTHDRBWIVRFQKI-ATQMDXCCSA-N	840.73514	(1S,3R,4S,5R)-1,3,4,5-tetrakis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid	InChI=1S/C43H36O18/c44-27-9-1-23(17-31(27)48)5-13-37(52)58-35-21-43(42(56)57,61-40(55)16-8-26-4-12-30(47)34(51)20-26)22-36(59-38(53)14-6-24-2-10-28(45)32(49)18-24)41(35)60-39(54)15-7-25-3-11-29(46)33(50)19-25/h1-20,35-36,41,44-51H,21-22H2,(H,56,57)/b13-5+,14-6+,15-7+,16-8+/t35-,36-,41-,43+/m1/s1		chebi:36087		cas	158364-86-4;	;kegg	C10500;	;formula	C43H36O18;	;beilstein	6952447;	;reaxys	6952447;	;knapsack	C00002782
chebi:101502				(3S,6aR,8S,10aR)-N-(3,5-dichlorophenyl)-3-hydroxy-8-[2-(4-morpholinyl)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)NC3=CC(=CC(=C3)Cl)Cl)O)O[C@@H]1CC(=O)N4CCOCC4	C22H29Cl2N3O6	IDLNHXHJUITYBI-HAGHYFMRSA-N	InChI=1S/C22H29Cl2N3O6/c23-14-7-15(24)9-16(8-14)25-22(30)27-11-17(28)12-32-13-20-19(27)2-1-18(33-20)10-21(29)26-3-5-31-6-4-26/h7-9,17-20,28H,1-6,10-13H2,(H,25,30)/t17-,18-,19+,20-/m0/s1	502.389				lincs	LSM-12865;	;formula	C22H29Cl2N3O6
chebi:73472				kynuramine		Diaminopropiophenone	InChI=1S/C9H12N2O/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4H,5-6,10-11H2	QLPVTIQQFGWSQQ-UHFFFAOYSA-N	164.20440	NCCC(=O)c1ccccc1N	3-amino-1-(2-aminophenyl)propan-1-one	C9H12N2O		chebi:76224		pmid	6140297	22547660	3428356	4017223	562342	510362	6115758	6503615	6519183	6132830;	;hmdb	HMDB12246;	;formula	C9H12N2O;	;cas	363-36-0;	;patent	WO2006061140;	;reaxys	2802772;	;metacyc	CPD-7654
chebi:76367				(6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA(4-)		(6Z,9Z,12Z,15Z,18Z)-3-ketotetracosapentaenoyl-CoA(4-)	(6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-coenzyme A(4-)	C45H66N7O18P3S	1118.02800	UIAGUJIMVQPSDP-QOJZHLSOSA-J	3-oxo-(6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA	3-keto-(6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA(4-)	(6Z,9Z,12Z,15Z,18Z)-3-ketotetracosapentaenoyl-coenzyme A(4-)	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1	3-oxo-C24:5(omega-6)-CoA(4-)		chebi:84948	chebi:57347		formula	C45H66N7O18P3S
chebi:95178				2-hydroxy-2,2-diphenylacetic acid (1-ethyl-1-methyl-3-piperidin-1-iumyl) ester		CC[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C	InChI=1S/C22H28NO3/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3/q+1	354.463	WPUKUEMZZRVAKZ-UHFFFAOYSA-N	C22H28NO3				lincs	LSM-6459;	;formula	C22H28NO3
chebi:39857				2,4,6-triaminopyrimidine		Pyrimidine-2,4,6-triyltriamine	pyrimidine-2,4,6-triamine	Nc1cc(N)nc(N)n1	C4H7N5	InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)	JTTIOYHBNXDJOD-UHFFFAOYSA-N	125.13190	2,4,6-Pyrimidinetriamine				cas	1004-38-2;	;pdbechem	3AY;	;gmelin	405732;	;formula	C4H7N5;	;beilstein	118448;	;reaxys	118448;	;pmid	8911701
chebi:34749				ethisterone		Lutocylol	Prodroxan	Pranone	Progestoral	aethisteronum	17alpha-ethinyltestosterone	Syngestrotabs	ethisteronum	Ora-Lutin	ethisterone	Produxan	anhydroxyprogesterone	17-beta-hydroxy-17-alpha-ethynyl-4-androsten-3-one	anhydrohydroxyprogesterone	17-ethynyl-17beta-hydroxyandrost-4-en-3-one	17-hydroxy-17alpha-pregn-4-en-20-yn-3-one	ethynyltestosterone	Progestab	312.44580	17alpha-ethynyl-17beta-hydroxyandrost-4-en-3-one	aethisteron	CHNXZKVNWQUJIB-CEGNMAFCSA-N	C21H28O2	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]2(O)C#C	Trosinone	InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1	17alpha-ethynyltestosterone	Nugestoral	etisterona	(17alpha)-17-hydroxypregn-4-en-20-yn-3-one		chebi:26878	chebi:73477	chebi:47909		wikipedia	Ethisterone;	;kegg	C14487;	;hmdb	HMDB60580;	;formula	C21H28O2;	;cas	434-03-7;	;pmid	13494335	8327560	374128;	;reaxys	1889895
chebi:125037				LSM-36499		UASFQLKFJHZRHO-MAOIWGCQSA-N	425.523	C27H27N3O2	InChI=1S/C27H27N3O2/c1-32-25-10-6-5-9-22(25)29-27(31)30-17-23-26(24(18-30)28-23)21-15-13-20(14-16-21)12-11-19-7-3-2-4-8-19/h2-16,23-24,26,28H,17-18H2,1H3,(H,29,31)/t23-,24+,26?	COC1=CC=CC=C1NC(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C=CC5=CC=CC=C5				lincs	LSM-36499;	;formula	C27H27N3O2
chebi:91451				1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-N-[4-(trifluoromethyl)phenyl]-2-benzimidazolamine		518.415	YABJJWZLRMPFSI-UHFFFAOYSA-N	C24H16F6N6O	CN1C2=C(C=C(C=C2)OC3=CC(=NC=C3)C4=NC=C(N4)C(F)(F)F)N=C1NC5=CC=C(C=C5)C(F)(F)F	InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)		chebi:35618		lincs	LSM-1207;	;formula	C24H16F6N6O
chebi:70835				methyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate		C7H13NO3	DNFNIHHMOVZOCZ-UHFFFAOYSA-N	methyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate	InChI=1S/C7H13NO3/c1-11-7(10)8-3-2-6(4-8)5-9/h6,9H,2-5H2,1H3	159.18300	COC(=O)N1CCC(CO)C1		chebi:23003	chebi:15734		pmid	22770225;	;formula	C7H13NO3
chebi:1868				4-Hydroxyhydratropate		2-(4-hydroxyphenyl)propanoic acid	166.174	CC(C(O)=O)c1ccc(O)cc1	ZHMMPVANGNPCBW-UHFFFAOYSA-N	C9H10O3	4-Hydroxyhydratropate	InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)		chebi:25384		kegg	C03080;	;hmdb	HMDB41683;	;pmid	19812218	20428313;	;formula	C9H10O3
chebi:51017				guanethidine sulfate		beta-1-Azacyclooctylethylguanidine sulfate	Guanethidine bisulfate	(2-(Hexahydro-1(2H)-azocinyl)ethyl)guanidine sulfate (2:1)	NBJGGHFXCGHTNJ-UHFFFAOYSA-N	InChI=1S/2C10H22N4.H2O4S/c2*11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h2*1-9H2,(H4,11,12,13);(H2,1,2,3,4)	Azocine, 1-(2-guanidinoethyl)octahydro-, sulfate (2:1)	bis(1-(2-azocan-1-ylethyl)guanidine) sulfate	Guanidine, (2-(hexahydro-1(2H)-azocinyl)ethyl)-, sulfate (2:1)	(C10H22N4)2.H2SO4	494.69676	[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)NCCN1CCCCCCC1.NC(=N)NCCN1CCCCCCC1	Guanidine, (2-(octahydro-1-azocinyl)ethyl)-, hemisulfate				cas	60-02-6;	;kegg	D02237;	;formula	(C10H22N4)2.H2SO4;	;beilstein	6552119;	;drugbank	DB01170;	;pmid	17543595	509477	1104667	458989	6850722	16298351	7130940	9064490	6516772	7401118	3694373	495747	6860180;	;reaxys	6552119
chebi:132234				1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine		1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine	PVXVWWANJIWJOO-UHFFFAOYSA-N	C12H17NO2	C(C1=CC2=C(C=C1)OCO2)C(NCC)C	207.269	InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3				formula	C12H17NO2
chebi:64511				thianthrene		Thianthren	diphenylene disulphide	dibenzo-1,4-dithiin	216.32200	GVIJJXMXTUZIOD-UHFFFAOYSA-N	S1c2ccccc2Sc2ccccc12	Thiaanthrene	C12H8S2	InChI=1S/C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H	diphenylene disulfide	9,10-Dithiaanthracene				cas	92-85-3;	;pmid	3749607	1649441	5801386	15876074	16347697;	;formula	C12H8S2;	;reaxys	83046
chebi:53370				poly[4-(4-benzoylphenoxy)phenol] macromolecule		polyether ether ketone	poly(oxy-1,4-phenylenemethylene-1,4-phenylenecarbonyl-1,4-phenylene)	poly[4-(4-benzoylphenoxy)phenol]	poly ether ether ketone	poly(ether ether ketone)	(C21H18O3)n	PEEK		chebi:53223		formula	(C21H18O3)n
chebi:60549				ferroheme d1(4-)		ferroheme d1 tetracarboxylate	[(2E)-3-[(7R,12R)-18-(2-carboxylatoethyl)-7,12-bis(carboxylatomethyl)-3,7,12,17-tetramethyl-8,13-dioxo-7,8,12,13-tetrahydroporphyrin-2-yl-kappa(4)N(21),N(22),N(23),N(24)]prop-2-enoato(6-)]iron	C34H26FeN4O10	haem d1(4-)	heme d1	706.43600	InChI=1S/C34H32N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h6,8-12H,5,7,13-14H2,1-4H3,(H6,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-6/b8-6+;/t33-,34-;/m1./s1	ferroheme d1 tetraanion	Cc1c(CCC([O-])=O)c2C=c3c(\\C=C\\C([O-])=O)c(C)c4=CC5=[N+]6C(=CC7=[N+]8C(=Cc1n2[Fe--]68n34)C(=O)[C@]7(C)CC([O-])=O)C(=O)[C@]5(C)CC([O-])=O	{3-[18-(2-carboxylatoethyl)-7,12-bis(carboxylatomethyl)-3,7,12,17-tetramethyl-8,13-dioxo-7,8,12,13-tetrahydroporphyrin-2-yl--kappa(4)N(21),N(22),N(23),N(24)]acrylato(6-)}iron	YTCKFKAUGWIMPJ-FSQDTXDGSA-H		chebi:35754		pmid	7842855;	;formula	C34H26FeN4O10
chebi:115246				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C23H32N4O4S/c1-15-11-27(13-22-24-8-9-32-22)16(2)14-31-20-7-6-18(25-17(3)28)10-19(20)23(29)26(4)12-21(15)30-5/h6-10,15-16,21H,11-14H2,1-5H3,(H,25,28)/t15-,16+,21-/m0/s1	460.592	DJUMVAZPGRPTOB-MRUHUIDDSA-N	C23H32N4O4S	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3		chebi:24995		lincs	LSM-26703;	;formula	C23H32N4O4S
chebi:91573				9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h][1]benzopyran-2-one		C14H14O4	UJSHBYQGQRPVNO-UHFFFAOYSA-N	CC1(C(CC2=C(O1)C=CC3=C2OC(=O)C=C3)O)C	InChI=1S/C14H14O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12(16)17-13(8)9/h3-6,11,15H,7H2,1-2H3	246.259				lincs	LSM-1376;	;formula	C14H14O4
chebi:87429				butyl butanoate		n-butyric n-butyl ester	144.21140	n-butyl butanoate	InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3	XUPYJHCZDLZNFP-UHFFFAOYSA-N	n-butyl butyrate	C8H16O2	CCCCOC(=O)CCC	butyl butanoate		chebi:50477		wikipedia	Butyl_butyrate;	;hmdb	HMDB39620;	;formula	C8H16O2;	;cas	109-21-7;	;pmid	21892724;	;reaxys	1747101
chebi:9362		chebi:193117		suprofen		C14H12O3S	2-[4-(thiophen-2-ylcarbonyl)phenyl]propanoic acid	260.30800	(+-)-2-(p-(2-thenoyl)phenyl)propionic acid	suprofene	PROFENAL	2-(4-(2-Thenoyl)phenyl)propionsaeure	2-[4-(Thiophene-2-carbonyl)-phenyl]-propionic acid	SUTOPROFEN	CC(C(O)=O)c1ccc(cc1)C(=O)c1cccs1	InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)	4-(2-Thenoyl)hydratropsaeure	suprofenum	alpha-methyl-4-(2-thienylcarbonyl)benzeneacetic acid	suprofen	p-2-thenoylhydratropic acid	MDKGKXOCJGEUJW-UHFFFAOYSA-N		chebi:76224	chebi:25384		wikipedia	Suprofen;	;beilstein	1430606;	;lincs	LSM-4406;	;kegg	D00452	C07320;	;formula	C14H12O3S	260.30800;	;patent	DE2353357	US4035376;	;cas	40828-46-4;	;drugbank	DB00870
chebi:110752				2-methoxy-N-[(4R,7S,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		513.627	InChI=1S/C28H39N3O6/c1-19-14-31(15-21-9-7-8-10-24(21)35-5)20(2)17-37-25-12-11-22(29-27(32)18-34-4)13-23(25)28(33)30(3)16-26(19)36-6/h7-13,19-20,26H,14-18H2,1-6H3,(H,29,32)/t19-,20+,26+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3OC	PWYLLXJABFYBFY-OUDXUNEISA-N	C28H39N3O6		chebi:24995		lincs	LSM-22196;	;formula	C28H39N3O6
chebi:82299				3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone		InChI=1S/C5H3Cl3O3/c6-2-1(3(7)8)4(9)11-5(2)10/h3-4,9H	OC1OC(=O)C(Cl)=C1C(Cl)Cl	WNTRMRXAGJOLCU-UHFFFAOYSA-N	217.43500	C5H3Cl3O3		chebi:50523		cas	77439-76-0;	;kegg	C19205;	;formula	C5H3Cl3O3
chebi:2494				Adouetine Z		WQGSMNQYDWWZGF-RLLMKXODSA-N	C42H45N5O5	Adouetine Z	CN(C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1[C@H](Oc2ccc(cc2)\\C=C/NC(=O)[C@H](Cc2ccccc2)NC1=O)c1ccccc1	InChI=1S/C42H45N5O5/c1-46(2)36(28-31-15-8-4-9-16-31)42(51)47-26-12-19-35(47)40(49)45-37-38(32-17-10-5-11-18-32)52-33-22-20-29(21-23-33)24-25-43-39(48)34(44-41(37)50)27-30-13-6-3-7-14-30/h3-11,13-18,20-25,34-38H,12,19,26-28H2,1-2H3,(H,43,48)(H,44,50)(H,45,49)/b25-24-/t34-,35-,36-,37-,38+/m0/s1	699.839		chebi:23449		cas	19542-40-6;	;kegg	C09995;	;knapsack	C00001990;	;formula	C42H45N5O5
chebi:44115		chebi:44110	chebi:39070		3-(N-morpholino)propanesulfonic acid		morpholinopropane sulfonic acid	OS(=O)(=O)CCCN1CCOCC1	3[N-MORPHOLINO]PROPANE SULFONIC ACID	DVLFYONBTKHTER-UHFFFAOYSA-N	InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)	209.26434	C7H15NO4S	3-morpholinopropanesulfonic acid	MOPS	3-morpholin-4-ylpropane-1-sulfonic acid		chebi:33551		cas	1132-61-2;	;drugbank	DB03434;	;pdbechem	MPO;	;beilstein	1106776;	;formula	209.26434	C7H15NO4S
chebi:92786				6-(1,3-benzodioxol-5-yl)-N-(2-furanylmethyl)-N-methyl-4-quinazolinamine		PBJIOVQCYBRCRK-UHFFFAOYSA-N	InChI=1S/C21H17N3O3/c1-24(11-16-3-2-8-25-16)21-17-9-14(4-6-18(17)22-12-23-21)15-5-7-19-20(10-15)27-13-26-19/h2-10,12H,11,13H2,1H3	C21H17N3O3	359.379	CN(CC1=CC=CO1)C2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5				lincs	LSM-2988;	;formula	C21H17N3O3
chebi:80980				S-(Hydroxyphenylacetothiohydroximoyl)-L-cysteine		ACNQSIOMZUBKCK-FWSONLODSA-N	InChI=1S/C11H14N2O4S/c12-9(11(15)16)6-18-10(13-17)5-7-1-3-8(14)4-2-7/h1-4,9,14,17H,5-6,12H2,(H,15,16)/b13-10-/t9-/m0/s1	C11H14N2O4S	N[C@@H](CS\\C(Cc1ccc(O)cc1)=N/O)C(O)=O	270.30500		chebi:83822		kegg	C17238;	;formula	C11H14N2O4S
chebi:33142				hydrogen dichromate		hydrogen(heptaoxidodichromate)(1-)	InChI=1S/2Cr.H2O.6O/h;;1H2;;;;;;/q;+1;;;;;;;-1/p-1	Cr2HO7	HCr2O7(-)	216.99594	CKFPJYCOKVCPLO-UHFFFAOYSA-M	[(HO)Cr(O)2OCr(O)3](-)	hydrogen dichromate	[H]O[Cr](=O)(=O)O[Cr]([O-])(=O)=O				gmelin	130921;	;formula	Cr2HO7
chebi:2645				Amino acid(Tyr-, Trp-, Phe-, Leu-)		CC(C)CC(N)C(O)=O.NC(Cc1ccccc1)C(O)=O.NC(Cc1ccc(O)cc1)C(O)=O.NC(Cc1c[nH]c2ccccc12)C(O)=O	InChI=1S/C11H12N2O2.C9H11NO3.C9H11NO2.C6H13NO2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;10-8(9(12)13)5-6-1-3-7(11)4-2-6;10-8(9(11)12)6-7-4-2-1-3-5-7;1-4(2)3-5(7)6(8)9/h1-4,6,9,13H,5,12H2,(H,14,15);1-4,8,11H,5,10H2,(H,12,13);1-5,8H,6,10H2,(H,11,12);4-5H,3,7H2,1-2H3,(H,8,9)	Amino acid(Tyr-, Trp-, Phe-, Leu-)	C11H12N2O2.C9H11NO3.C9H11NO2.C6H13NO2	OCPCGTMWPUCGIE-UHFFFAOYSA-N				kegg	C04245;	;formula	C11H12N2O2.C9H11NO3.C9H11NO2.C6H13NO2
chebi:59121				iodobenzoic acid		iodobenzoic acids		chebi:22723		formula	
chebi:125462				15,17-dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,15,17-tetraene-7,13-dione		InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3	CC1CCCC(=O)CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O	318.365	MBMQEIFVQACCCH-UHFFFAOYSA-N	C18H22O5		chebi:25106		lincs	LSM-36954;	;formula	C18H22O5
chebi:103092				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4	InChI=1S/C30H37N5O4/c1-21-18-35(15-12-23-8-6-5-7-9-23)22(2)20-39-27-16-24(33-29(36)26-17-31-13-14-32-26)10-11-25(27)30(37)34(3)19-28(21)38-4/h5-11,13-14,16-17,21-22,28H,12,15,18-20H2,1-4H3,(H,33,36)/t21-,22-,28-/m1/s1	531.647	C30H37N5O4	BQPYXUUVDOUQTE-DQCZWYHMSA-N		chebi:24995		lincs	LSM-14437;	;formula	C30H37N5O4
chebi:73480				1-O-(alpha-D-galactopyranosyl)-N-hexacosanoyl-D-xylo-phytosphingosine		C50H99NO9	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CCCCCCCCCCCCCC	InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42-,43+,44+,46+,47-,48-,49+,50-/m0/s1	VQFKFAKEUMHBLV-HKCHYWKBSA-N	858.32240	N-[(2S,3R,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide				pmid	21552205	18586489;	;formula	C50H99NO9;	;reaxys	18853802
chebi:23336				cobalt cation		cobalt cations	Co	cobalt cation				formula	Co
chebi:133694				arachidonoylcholine		(5Z,8Z,11Z,14Z)-eicosatetraenoylcholine	NJSSWIYQGNCVTH-SNPVRQPZSA-N	choline (5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoate	C25H44NO2	390.623	(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoylcholine	(5Z,8Z,11Z,14Z)-icosatetraenoylcholine	choline (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	choline (5Z,8Z,11Z,14Z)-icosatetraenoate	C(CCC)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(OCC[N+](C)(C)C)=O	choline arachidonate	choline (5Z,8Z,11Z,14Z)-eicosatetraenoate	(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoylcholine	InChI=1S/C25H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)28-24-23-26(2,3)4/h9-10,12-13,15-16,18-19H,5-8,11,14,17,20-24H2,1-4H3/q+1/b10-9-,13-12-,16-15-,19-18-	2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy}-N,N,N-trimethylethan-1-aminium		chebi:35287		pmid	11443948;	;formula	C25H44NO2
chebi:79699				Temsirolimus		42-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate]rapamycin	C56H87NO16	1030.28710	CBPNZQVSJQDFBE-FUXHJELOSA-N	CCI 779	CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\\C=C(C)\\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\\C=C\\C=C\\C=C(C)\\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1OC(=O)C(C)(CO)CO	InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1		chebi:24995	chebi:25106		cas	162635-04-3;	;kegg	C15182	D06068;	;formula	C56H87NO16
chebi:67223				2'-deamino-2'-hydroxyneamine		323.34280	Kanamine	InChI=1S/C12H25N3O7/c13-2-5-7(17)8(18)10(20)12(21-5)22-11-4(15)1-3(14)6(16)9(11)19/h3-12,16-20H,1-2,13-15H2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1	C12H25N3O7	AWRLKTYNEGEURZ-JCLMPDJQSA-N	NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	NK 1003	4-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl)-2-deoxystreptamine	(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 6-amino-6-deoxy-alpha-D-glucopyranoside				cas	31077-71-1;	;reaxys	5066965;	;pmid	21983602;	;formula	C12H25N3O7;	;metacyc	CPD-14128
chebi:102234				(2R,3R,3aS,9bS)-1-acetyl-7-(1-cyclopentenyl)-3-(hydroxymethyl)-6-oxo-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CC(=O)N1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CCCC4)[C@H]([C@@H]1C(=O)NC5=CC=CC=C5)CO	InChI=1S/C25H27N3O4/c1-15(30)28-22-19(20(14-29)23(28)24(31)26-17-9-3-2-4-10-17)13-27-21(22)12-11-18(25(27)32)16-7-5-6-8-16/h2-4,7,9-12,19-20,22-23,29H,5-6,8,13-14H2,1H3,(H,26,31)/t19-,20-,22+,23-/m1/s1	C25H27N3O4	433.501	CIRAGUKJUQGHED-YXPKMTABSA-N		chebi:22475		lincs	LSM-13590;	;formula	C25H27N3O4
chebi:81904				Decaketide tricyclic intermediate		InChI=1S/C20H16O8/c1-8(21)2-13(23)17-11(6-15(25)26)4-9-3-10-5-12(22)7-14(24)16(10)19(27)18(9)20(17)28/h3-5,7,22,24,27-28H,2,6H2,1H3,(H,25,26)	HSQXIUDISYBBAW-UHFFFAOYSA-N	C20H16O8	CC(=O)CC(=O)c1c(CC(O)=O)cc2cc3cc(O)cc(O)c3c(O)c2c1O	384.33620				kegg	C18709;	;formula	C20H16O8
chebi:91908				7,11b-dihydro-6H-indeno[2,1-c][1]benzopyran-3,6a,9,10-tetrol		C16H14O5	C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4)O)O)O)O	286.280	InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2	UWHUTZOCTZJUKC-UHFFFAOYSA-N				lincs	LSM-1844;	;formula	C16H14O5
chebi:76255				oxametacin		oxametacin	1-(p-Chlorobenzoyl)-5-methoxy-2-methylindole-3-acetohydroxamic acid	C18H15ClN2O4	InChI=1S/C18H15ClN2O4/c1-25-14-6-7-16-15(9-14)12(8-17(22)20-24)10-21(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10,24H,8H2,1H3,(H,20,22)	oxametacina	COc1ccc2n(cc(CC(=O)NO)c2c1)C(=O)c1ccc(Cl)cc1	2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-hydroxyacetamide	1-(4-Chlorobenzoyl)-N-hydroxy-5-methoxy-2-methyl-1H-indole-3-acetamide	OHKBKALZIBYJEV-UHFFFAOYSA-N	Indoxamic acid	oxametacine	oxametacinum	358.77600	1-(p-Chlorobenzoyl)-5-methoxy-2-methyl-3-indolylacetohydroxamic acid		chebi:75884	chebi:24650	chebi:35618		wikipedia	Oxametacin;	;kegg	D07266;	;formula	C18H15ClN2O4;	;cas	27035-30-9;	;patent	US3624103	US4455432	WO2006099416	DE2008332	GB2475359	FR1599495	EP1336602;	;pmid	6297524	6944075	6681967	6778714	6873149	7194676	7194675	1182055	6613750	7282104	6597800;	;reaxys	497721
chebi:38265				carvone		Karvon	p-mentha-1(6),8-dien-2-one	2-methyl-5-(1-methyl-1-ethenyl)-2-cyclohexen-1-one	carvol	5-isopropenyl-2-methylcyclohex-2-en-1-one	2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one	2-methyl-5-(prop-1-en-2-yl)cyclohex-2-enone	C10H14O	CC(=C)C1CC=C(C)C(=O)C1	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3	2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one	ULDHMXUKGWMISQ-UHFFFAOYSA-N	1-carvone	carvone	p-mentha-6,8-dien-2-one	2-methyl-5-isopropenyl-2-cyclohexenone	150.21756	Carvon				wikipedia	Carvone;	;beilstein	1364206;	;formula	C10H14O;	;gmelin	102300;	;cas	99-49-0;	;reaxys	1364206;	;pmid	20233552	21428701	19876560	16638680;	;metacyc	Carvones
chebi:92403				4-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid		C15H9FN2O3	BETRRDBSHACORV-UHFFFAOYSA-N	InChI=1S/C15H9FN2O3/c16-12-4-2-1-3-11(12)14-17-13(18-21-14)9-5-7-10(8-6-9)15(19)20/h1-8H,(H,19,20)	284.243	C1=CC=C(C(=C1)C2=NC(=NO2)C3=CC=C(C=C3)C(=O)O)F				lincs	LSM-2501;	;formula	C15H9FN2O3
chebi:131886				O-pentadecanoylcarnitine		MDDWQHVKSHTZTD-UHFFFAOYSA-N	C(OC(CCCCCCCCCCCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]	385.582	C22H43NO4	InChI=1S/C22H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)27-20(18-21(24)25)19-23(2,3)4/h20H,5-19H2,1-4H3	C15 carnitine		chebi:17387		formula	C22H43NO4
chebi:96079				3-cyclohexyl-1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C23H40N6O4	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3CCCCC3)N=N2)[C@H](C)CO	APDMZOWNVCUUKT-DBXWQHBBSA-N	InChI=1S/C23H40N6O4/c1-17-12-29(18(2)15-30)22(31)10-7-11-28-13-20(25-26-28)16-33-21(17)14-27(3)23(32)24-19-8-5-4-6-9-19/h13,17-19,21,30H,4-12,14-16H2,1-3H3,(H,24,32)/t17-,18-,21-/m1/s1	464.602		chebi:24995		lincs	LSM-7458;	;formula	C23H40N6O4
chebi:98505				N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-methylbenzenesulfonamide		NMMAJMJUDCVZMW-UFYCRDLUSA-N	CC1=CC=CC=C1S(=O)(=O)NCC[C@@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3C	C22H30N2O6S2	482.616	InChI=1S/C22H30N2O6S2/c1-16-7-3-5-9-21(16)31(26,27)23-14-13-18-11-12-19(20(15-25)30-18)24-32(28,29)22-10-6-4-8-17(22)2/h3-10,18-20,23-25H,11-15H2,1-2H3/t18-,19-,20-/m0/s1				lincs	LSM-9884;	;formula	C22H30N2O6S2
chebi:82164				Diamidafos		Nellite	InChI=1S/C8H13N2O2P/c1-9-13(11,10-2)12-8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,9,10,11)	CNP(=O)(NC)Oc1ccccc1	200.17480	C8H13N2O2P	ZKIBFASDNPOJFP-UHFFFAOYSA-N				cas	1754-58-1;	;kegg	C19035;	;formula	C8H13N2O2P
chebi:67088				phosphatidylcholine O-44:0		[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	887.77064	PC O-44:0	GPCho(O-44:0)	C52H106NO7P	phosphatidylcholine(O-44:0)	PC(O-44:0)		chebi:68489		formula	C52H106NO7P
chebi:99027				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(5-pyrimidinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		UHUINQXCHIPGNT-YGKZAACZSA-N	InChI=1S/C24H33N5O4/c1-16-11-29(12-19-9-25-15-26-10-19)17(2)14-33-22-8-20(27-18(3)30)6-7-21(22)24(31)28(4)13-23(16)32-5/h6-10,15-17,23H,11-14H2,1-5H3,(H,27,30)/t16-,17+,23+/m0/s1	C24H33N5O4	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3	455.551		chebi:24995		lincs	LSM-10406;	;formula	C24H33N5O4
chebi:129385				1-[[(2R,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		WPUIFJYVSOAUNQ-GGUMNFRJSA-N	484.589	C26H36N4O5	InChI=1S/C26H36N4O5/c1-17-14-30(18(2)16-31)25(32)22-13-20(28(3)4)9-12-23(22)35-24(17)15-29(5)26(33)27-19-7-10-21(34-6)11-8-19/h7-13,17-18,24,31H,14-16H2,1-6H3,(H,27,33)/t17-,18-,24+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO				lincs	LSM-40936;	;formula	C26H36N4O5
chebi:36610				acetic anhydride		CC(=O)OC(C)=O	ethanoic anhydrate	C4H6O3	ethanoic anhydride	Essigsaeureanhydrid	acetic acid anhydride	WFDIJRYMOXRFFG-UHFFFAOYSA-N	anhydride acetique	InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3	102.08864	acetyl oxide	acetanhydride	acetic anhydride				wikipedia	Acetic_anhydride;	;cas	108-24-7;	;hmdb	HMDB31646;	;gmelin	26415;	;formula	C4H6O3;	;beilstein	385737;	;pmid	25704707	26139873	26256347	25857991;	;reaxys	385737
chebi:58505				mugineate(2-)		InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1	C12H18N2O8	318.27990	GJRGEVKCJPPZIT-JBDRJPRFSA-L	O[C@@H](CN1CC[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O	(2S)-1-[(2S,3S)-3-carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]ammonio}-2-hydroxypropyl]azetidine-2-carboxylate		chebi:35753		formula	C12H18N2O8
chebi:10359				(-)-beta-chamigrene		(-)-chamigrene	204.35110	(R)-beta-chamigrene	WLNGPDPILFYWKF-OAHLLOKOSA-N	(6R)-3,7,7-trimethyl-11-methylidenespiro[5.5]undec-2-ene	beta-Chamigrene	CC1=CC[C@@]2(CC1)C(=C)CCCC2(C)C	InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m1/s1	C15H24		chebi:61744		cas	18431-82-8;	;kegg	C09637;	;knapsack	C00003116;	;reaxys	2326950;	;formula	C15H24
chebi:29938				phosphanide		dihydridophosphate(1-)	32.98964	[PH2](-)	phosphino anion	H2P	JZWFHNVJSWEXLH-UHFFFAOYSA-N	[H][P-][H]	phosphanide	InChI=1S/H2P/h1H2/q-1	PH2(-)				gmelin	284;	;formula	H2P
chebi:57607				oleandomycin 2'-O-phosphate(1-)		C35H61NO15P	CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OP([O-])([O-])=O)[NH+](C)C)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C	766.83030	InChI=1S/C35H62NO15P/c1-16-14-35(15-45-35)32(39)19(4)27(37)18(3)22(7)48-33(40)21(6)30(49-26-13-25(44-11)28(38)23(8)47-26)20(5)29(16)50-34-31(51-52(41,42)43)24(36(9)10)12-17(2)46-34/h16-31,34,37-38H,12-15H2,1-11H3,(H2,41,42,43)/p-1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-,31+,34-,35+/m0/s1	XGECXLDCKVMKRN-KPBLUZLMSA-M	oleandomycin 2'-O-phosphate anion	(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-[3,4,6-trideoxy-3-(dimethylazaniumyl)-2-O-phosphonato-beta-D-xylo-hexopyranosyloxy]-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside				formula	C35H61NO15P
chebi:101988				2-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C30H40FN3O5/c1-20-16-34(17-22-11-13-38-14-12-22)21(2)19-39-27-10-9-23(32-29(35)24-7-5-6-8-26(24)31)15-25(27)30(36)33(3)18-28(20)37-4/h5-10,15,20-22,28H,11-14,16-19H2,1-4H3,(H,32,35)/t20-,21-,28+/m0/s1	C30H40FN3O5	541.655	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CCOCC4	PDYFFKDIVHOONQ-YHGPEZAFSA-N		chebi:24995		lincs	LSM-13349;	;formula	C30H40FN3O5
chebi:36026				1,1,2,2-tetrachloroethane		QPFMBZIOSGYJDE-UHFFFAOYSA-N	1,1-dichloro-2,2-dichloroethane	167.84808	C2H2Cl4	Tetrachloroethane	1,1,2,2-tetrachlorethane	sym-Tetrachloroethane	acetylene tetrachloride	1,1,2,2-tetrachloroethane	s-Tetrachloroethane	InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H	ClC(Cl)C(Cl)Cl	1,1,2,2-Tetrachloraethan				wikipedia	1\,1\,2\,2-Tetrachloroethane;	;beilstein	969206;	;kegg	C19534;	;formula	C2H2Cl4;	;gmelin	184809;	;cas	79-34-5;	;metacyc	1122-TETRACHLOROETHANE;	;pmid	18830144	6767185;	;reaxys	969206
chebi:17056		chebi:617	chebi:19033	chebi:11252		1-carboxyvinyl carboxyphosphonate		OC(=O)C(=C)OP(O)(=O)C(O)=O	1-carboxyethenyl hydrogen carboxyphosphonate	Carboxyphosphonoenolpyruvate	196.05206	InChI=1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)	C4H5O7P	LPUFGTSGSICQBX-UHFFFAOYSA-N	1-Carboxyvinyl carboxyphosphonate				kegg	C06367;	;knapsack	C00000783;	;formula	C4H5O7P
chebi:95173				N-[(5-chloro-8-hydroxy-7-quinolinyl)-(3,4-dimethoxyphenyl)methyl]-4-methoxybenzamide		InChI=1S/C26H23ClN2O5/c1-32-17-9-6-15(7-10-17)26(31)29-23(16-8-11-21(33-2)22(13-16)34-3)19-14-20(27)18-5-4-12-28-24(18)25(19)30/h4-14,23,30H,1-3H3,(H,29,31)	478.925	C26H23ClN2O5	COC1=CC=C(C=C1)C(=O)NC(C2=CC(=C(C=C2)OC)OC)C3=CC(=C4C=CC=NC4=C3O)Cl	MFJNCURXIMDTRJ-UHFFFAOYSA-N		chebi:22702		lincs	LSM-6453;	;formula	C26H23ClN2O5
chebi:114314				2-(2-methylanilino)-5-[(1-methyl-2-pyrrolyl)methylidene]-4-thiazolone		CC1=CC=CC=C1NC2=NC(=O)C(=CC3=CC=CN3C)S2	MXOCRJFHQPCTNY-UHFFFAOYSA-N	297.376	InChI=1S/C16H15N3OS/c1-11-6-3-4-8-13(11)17-16-18-15(20)14(21-16)10-12-7-5-9-19(12)2/h3-10H,1-2H3,(H,17,18,20)	C16H15N3OS				lincs	LSM-25774;	;formula	C16H15N3OS
chebi:75322				8(S)-HPETE(1-)		8(S)-HPETE anion	QQUFCXFFOZDXLA-VYOQERLCSA-M	C20H31O4	(5Z,8S,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate	(5Z,9E,11Z,14Z)-(8S)-8-hydroperoxyicosa-5,9,11,14-tetraenoate	InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1	(5Z,9E,11Z,14Z)-(8S)-8-hydroperoxyeicosa-5,9,11,14-tetraenoate	CCCCC\\C=C/C\\C=C/C=C/[C@H](C\\C=C/CCCC([O-])=O)OO	335.45770	(8S)-HPETE(1-)		chebi:59720		pmid	17045234;	;formula	C20H31O4
chebi:127659				[(1R,2aR,8bR)-2-(3-pyridinylmethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol		YYSMFPMBCDAVOS-YESZJQIVSA-N	281.353	C1[C@H]2[C@H]([C@@H](N2CC3=CN=CC=C3)CO)C4=CC=CC=C4N1	InChI=1S/C17H19N3O/c21-11-16-17-13-5-1-2-6-14(13)19-9-15(17)20(16)10-12-4-3-7-18-8-12/h1-8,15-17,19,21H,9-11H2/t15-,16-,17+/m0/s1	C17H19N3O				lincs	LSM-39216;	;formula	C17H19N3O
chebi:107025				1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C31H49N5O6/c1-8-14-35(7)18-28-20(2)17-36(21(3)19-37)30(38)26-16-25(32-31(39)33-29-23(5)34-42-24(29)6)12-13-27(26)41-22(4)11-9-10-15-40-28/h12-13,16,20-22,28,37H,8-11,14-15,17-19H2,1-7H3,(H2,32,33,39)/t20-,21+,22+,28+/m0/s1	WONHJTSKSOPZKP-CLYWQNBRSA-N	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C	C31H49N5O6	587.752		chebi:24995		lincs	LSM-18379;	;formula	C31H49N5O6
chebi:51704				glyoxylates		72.01960	[O-]C(=O)C([*])=O	C2O3R		chebi:35179		formula	C2O3R
chebi:90948				osimertinib mesylate		CN1C=2C(C(C3=NC(NC4=C(OC)C=C(C(=C4)NC(C=C)=O)N(CCN(C)C)C)=NC=C3)=C1)=CC=CC2.CS(O)(=O)=O	osimertinib monomesylate	C29H37N7O5S	osimertinib methanesulfonate	N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide methanesulfonate	InChI=1S/C28H33N7O2.CH4O3S/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24;1-5(2,3)4/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32);1H3,(H,2,3,4)	595.715	FUKSNUHSJBTCFJ-UHFFFAOYSA-N				cas	1421373-66-1;	;pmid	26620497	26720284	26515464	26720671	26729184;	;formula	C29H37N7O5S;	;reaxys	23334374
chebi:96505				N-[[(4S,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide		MNWVVWQDNRNIMM-DFIYOIEZSA-N	C26H34FN3O6S2	InChI=1S/C26H34FN3O6S2/c1-19-16-30(20(2)18-31)38(34,35)26-12-11-21(8-7-13-28(3)4)14-24(26)36-25(19)17-29(5)37(32,33)23-10-6-9-22(27)15-23/h6,9-12,14-15,19-20,25,31H,13,16-18H2,1-5H3/t19-,20+,25-/m0/s1	567.696	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)[C@H](C)CO		chebi:35358		lincs	LSM-7884;	;formula	C26H34FN3O6S2
chebi:103498				N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C27H43N5O6S/c1-19-14-32(20(2)17-33)27(34)23-13-22(29-39(35,36)26-16-31(6)18-28-26)10-11-24(23)38-21(3)9-7-8-12-37-25(19)15-30(4)5/h10-11,13,16,18-21,25,29,33H,7-9,12,14-15,17H2,1-6H3/t19-,20-,21-,25-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)C	C27H43N5O6S	ULMVXXWMSACXHE-UKDJSQQHSA-N	565.727		chebi:24995		lincs	LSM-14842;	;formula	C27H43N5O6S
chebi:109883				N-[[(4R,5R)-8-(3-cyclopentylprop-1-ynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		IWCIQXTVMOHXRP-REHUZNOOSA-N	506.657	C26H38N2O6S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO	InChI=1S/C26H38N2O6S/c1-19-15-28(20(2)17-29)35(31,32)25-13-12-22(11-7-10-21-8-5-6-9-21)14-23(25)34-24(19)16-27(3)26(30)18-33-4/h12-14,19-21,24,29H,5-6,8-10,15-18H2,1-4H3/t19-,20-,24+/m1/s1		chebi:35618		lincs	LSM-21311;	;formula	C26H38N2O6S
chebi:106097				N-[[(2R,3S)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridinecarboxamide		464.558	InChI=1S/C26H32N4O4/c1-17-14-30(18(2)16-31)25(32)21-12-20(19-8-4-5-9-19)13-28-24(21)34-23(17)15-29(3)26(33)22-10-6-7-11-27-22/h6-8,10-13,17-18,23,31H,4-5,9,14-16H2,1-3H3/t17-,18+,23-/m0/s1	C26H32N4O4	HJKYHUWIGCJTPR-IXFSTUDKSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=CC=CC=N4)[C@H](C)CO		chebi:25529		lincs	LSM-17458;	;formula	C26H32N4O4
chebi:126666				1-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		InChI=1S/C33H42N4O4/c1-22(2)34-33(40)35-28-15-16-30-29(17-28)32(39)37(24(4)21-38)18-23(3)31(41-30)20-36(5)19-25-11-13-27(14-12-25)26-9-7-6-8-10-26/h6-17,22-24,31,38H,18-21H2,1-5H3,(H2,34,35,40)/t23-,24-,31+/m1/s1	C33H42N4O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	558.712	KRCYYDXJFSFYMC-GQIGMWPISA-N				lincs	LSM-38229;	;formula	C33H42N4O4
chebi:128376				(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-yl-2-(2-pyridinylmethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		ODRSHJRUIDBJDQ-JOCHJYFZSA-N	InChI=1S/C26H33N5O3/c1-17(2)28-25(33)31-15-26(16-31)14-30(12-18-7-5-6-10-27-18)22(13-32)24-23(26)20-9-8-19(34-4)11-21(20)29(24)3/h5-11,17,22,32H,12-16H2,1-4H3,(H,28,33)/t22-/m1/s1	CC(C)NC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CC=CC=N5	463.573	C26H33N5O3				lincs	LSM-39931;	;formula	C26H33N5O3
chebi:85116				sodium polyanethol sulfonate macromolecule		(C9H9NaO4S)n	sodium polyanethole sulfonate	Polyanetholesulfonate	sodium polyanethole sulfonate macromolecule	Sodium polyanetholesulfonate	Polyanethol sulfonate	sodium polyanethol sulfonate				cas	55963-78-5;	;formula	(C9H9NaO4S)n
chebi:25161				mannaric acid				chebi:24577		pmid	5839250	4309696;	;formula	
chebi:95637				1-[[(4R,5S)-8-[(3S)-3-hydroxybut-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea		481.607	VEFOSOMUCSIFLK-OEMYIYORSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@H](C)O)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	InChI=1S/C23H35N3O6S/c1-15(2)24-23(29)25(6)13-21-16(3)12-26(17(4)14-27)33(30,31)22-10-9-19(8-7-18(5)28)11-20(22)32-21/h9-11,15-18,21,27-28H,12-14H2,1-6H3,(H,24,29)/t16-,17+,18+,21-/m1/s1	C23H35N3O6S		chebi:35618		lincs	LSM-7016;	;formula	C23H35N3O6S
chebi:128073				(1S)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(phenylmethyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		C29H29FN4O3	500.565	UAWCDJXFBGAITD-RUZDIDTESA-N	InChI=1S/C29H29FN4O3/c1-37-22-10-11-23-24(13-22)32-27-25(15-35)33(14-19-6-3-2-4-7-19)16-29(26(23)27)17-34(18-29)28(36)31-21-9-5-8-20(30)12-21/h2-13,25,32,35H,14-18H2,1H3,(H,31,36)/t25-/m1/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)C(=O)NC5=CC(=CC=C5)F)CC6=CC=CC=C6)CO				lincs	LSM-39629;	;formula	C29H29FN4O3
chebi:121180				2-(4-methoxyphenyl)-3-(3-pyridinyl)-4-quinazolinone		InChI=1S/C20H15N3O2/c1-25-16-10-8-14(9-11-16)19-22-18-7-3-2-6-17(18)20(24)23(19)15-5-4-12-21-13-15/h2-13H,1H3	C20H15N3O2	COC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=O)N2C4=CN=CC=C4	329.353	YODCFPOOWUOURW-UHFFFAOYSA-N				lincs	LSM-32623;	;formula	C20H15N3O2
chebi:62899				(R,Z)- 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-)		264.17200	(R,Z)- 2-(2-carboxy-4-methylthiazol-5(2H)-ylidene)ethyl phosphate	(2R,5Z)-4-methyl-5-[2-(phosphonatooxy)ethylidene]-2,5-dihydro-1,3-thiazole-2-carboxylate	C7H7NO6PS	cThz*-P	CC1=N[C@H](SC\\1=C/COP([O-])([O-])=O)C([O-])=O	PQMCQNOVNFNPFJ-HYIMLASBSA-K	InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2,6H,3H2,1H3,(H,9,10)(H2,11,12,13)/p-3/b5-2-/t6-/m1/s1		chebi:58895		formula	C7H7NO6PS
chebi:45943				2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid		BQSJTQLCZDPROO-UHFFFAOYSA-N	InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)	2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE-CARBOXYLIC ACID	[H]OC(=O)c1sc(nc1C([H])([H])[H])-c1c([H])c([H])c(OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])c(C#N)c1[H]	316.37592	2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid	C16H16N2O3S		chebi:18379	chebi:48652		wikipedia	Febuxostat;	;pdbechem	TEI;	;lincs	LSM-3064;	;formula	C16H16N2O3S
chebi:68011				lehualide K		URLHPPRLAKCXAF-UHFFFAOYSA-N	6,6'-(disulfanediyldidecane-10,1-diyl)bis(3,4-dimethoxy-5-methyl-2H-pyran-2-one)	InChI=1S/C36H58O8S2/c1-27-29(43-35(37)33(41-5)31(27)39-3)23-19-15-11-7-9-13-17-21-25-45-46-26-22-18-14-10-8-12-16-20-24-30-28(2)32(40-4)34(42-6)36(38)44-30/h7-26H2,1-6H3	682.97100	COc1c(C)c(CCCCCCCCCCSSCCCCCCCCCCc2oc(=O)c(OC)c(OC)c2C)oc(=O)c1OC	C36H58O8S2		chebi:35489	chebi:75885	chebi:25698		pmid	21351759;	;formula	C36H58O8S2;	;reaxys	21452358
chebi:121256				2-amino-7-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1-benzopyran-3-carbonitrile		SQVQEPYBUYDLRQ-UHFFFAOYSA-N	CC1CC2=C(C(C(=C(O2)N)C#N)C3=CC(=C(C=C3OC)OC)OC)C(=O)C1	C20H22N2O5	370.400	InChI=1S/C20H22N2O5/c1-10-5-13(23)19-17(6-10)27-20(22)12(9-21)18(19)11-7-15(25-3)16(26-4)8-14(11)24-2/h7-8,10,18H,5-6,22H2,1-4H3		chebi:51683		lincs	LSM-32699;	;formula	C20H22N2O5
chebi:50374				pentasulfane		H2S5	Diwasserstoffpentasulfid	dihydrogen pentasulfide	FBNHIFPJXGPDIP-UHFFFAOYSA-N	[H]SSSSS[H]	pentasulfane	InChI=1S/H2S5/c1-3-5-4-2/h1-2H	162.34588				beilstein	3660341;	;formula	H2S5
chebi:125535				(2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine		C19H23NO3	313.392	CBQGYUDMJHNJBX-OALUTQOASA-N	CCOC1=CC=CC=C1O[C@H]([C@@H]2CNCCO2)C3=CC=CC=C3	InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1		chebi:35618		lincs	LSM-37047;	;formula	C19H23NO3
chebi:17072		chebi:21670	chebi:7245		N-amidino-L-aspartic acid		N-(aminoiminomethyl)-L-aspartic acid	N-carbamimidoyl-L-aspartic acid	L-N-amidinoaspartic acid	InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1	NC(=N)N[C@@H](CC(O)=O)C(O)=O	175.14278	Guanidinosuccinic acid	N-Amidino-L-aspartic acid	VVHOUVWJCQOYGG-REOHCLBHSA-N	C5H9N3O4	(2S)-2-carbamimidamidobutanedioic acid		chebi:90143		cas	6133-30-8;	;beilstein	1726856;	;kegg	C03139;	;reaxys	1726856;	;formula	C5H9N3O4
chebi:74751				Phe-Trp		C20H21N3O3	InChI=1S/C20H21N3O3/c21-16(10-13-6-2-1-3-7-13)19(24)23-18(20(25)26)11-14-12-22-17-9-5-4-8-15(14)17/h1-9,12,16,18,22H,10-11,21H2,(H,23,24)(H,25,26)/t16-,18-/m0/s1	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	N-L-phenylalanyl-L-tryptophan	L-phenylalanyl-L-tryptophan	L-Phe-L-Trp	351.39900	Phenylalanyl-Tryptophan	JMCOUWKXLXDERB-WMZOPIPTSA-N	FW	N-(3-phenyl-L-alanyl)-L-tryptophan	phenylalanyltryptophan		chebi:46761		beilstein	5145119;	;cas	24587-41-5;	;hmdb	HMDB29006;	;reaxys	5145119;	;formula	C20H21N3O3
chebi:27808		chebi:24528	chebi:5680		heroin		(5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol diacetate (ester)	InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1	7,8-Dihydro-4,5-alpha-epoxy-17-methylmorphinan-3,6-alpha-diol diacetate	GVGLGOZIDCSQPN-PVHGPHFFSA-N	Heroin	369.41100	[H][C@]12C=C[C@H](OC(C)=O)[C@@H]3Oc4c(OC(C)=O)ccc5C[C@H]1N(C)CC[C@@]23c45	O,O'-Diacetylmorphine	Diacetylmorphine	Diamorphine	C21H23NO5	17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diyl diacetate	3,6-Diacetylmorphine				wikipedia	Heroin;	;kegg	D07286	C06534;	;formula	C21H23NO5;	;cas	561-27-3;	;drugbank	DB01452;	;pmid	21734607	21740578	15772255	16076083	20331562	21309955	20649590	21235340	20735218	14534521	16333714	11557911	12965116	8858977	15550572	15212982	21452028	21362452	21608377	2352148	15213301	11441925	20855171	11448454	9918543	20810225	8893832	10454516	21527184	21568984	15843500;	;reaxys	99261
chebi:101751				1-[(1R,3R,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea		C1CN(CC2=CC=CC=C21)C(=O)C[C@H]3C[C@H]4[C@@H]([C@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)NC6=CC=C(C=C6)C(F)(F)F	C31H30F3N3O5	HHNPVBFCYHNCMG-ACEYUQJJSA-N	InChI=1S/C31H30F3N3O5/c32-31(33,34)20-5-7-21(8-6-20)35-30(40)36-22-9-10-26-24(13-22)25-14-23(41-27(17-38)29(25)42-26)15-28(39)37-12-11-18-3-1-2-4-19(18)16-37/h1-10,13,23,25,27,29,38H,11-12,14-17H2,(H2,35,36,40)/t23-,25-,27-,29+/m1/s1	581.583				lincs	LSM-13113;	;formula	C31H30F3N3O5
chebi:39172				monochloropyridine		C5H4ClN	chloropyridine				formula	C5H4ClN
chebi:50008				R-trans-stilbene oxide		O1[C@@H]([C@H]1c1ccccc1)c1ccccc1	196.24448	(2R,3R)-2,3-diphenyloxirane	ARCJQKUWGAZPFX-ZIAGYGMSSA-N	InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14-/m1/s1	C14H12O	(R,R)-stilbene oxide		chebi:50005		beilstein	82738;	;cas	25144-18-7;	;formula	C14H12O
chebi:61540				palmitoleoyl-CoA(4-)		cis-9-hexadecenoyl-CoA(4-)	9Z-hexadecenoyl-CoA(4-)	16:1-delta9-CoA(4-)	C37H60N7O17P3S	CCCCCC\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	palmitoleyl-CoA tetraanion	palmitoleoyl-coenzyme A(4-)	(9Z)-hexadecenoyl-CoA	999.89500	InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b10-9-/t26-,30-,31-,32+,36-/m1/s1	(Z)-hexadec-9-enoyl-CoA tetraanion	(Z)-hexadec-9-enoyl-coenzyme A(4-)	(Z)-hexadec-9-enoyl-CoA(4-)	QBYOCCWNZAOZTL-MDMKAECGSA-J	(Z)-hexadec-9-enoyl-coenzyme A tetraanion		chebi:77331		formula	C37H60N7O17P3S
chebi:9422				tebufenpyrad		InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)	Tebufenpyrad	ZZYSLNWGKKDOML-UHFFFAOYSA-N	4-chloro-N-((4-(1,1-dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide	1H-Pyrazole-5-carboxamide, 4-chloro-N-((4-(1,1-dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-	C18H24ClN3O	CCc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl	333.85548	Pyranica	N-(4-tert-butylbenzyl)-4-chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide	N-(4-t-butylbenzyl)-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide				cas	119168-77-3;	;beilstein	8636471;	;kegg	C11126;	;formula	C18H24ClN3O
chebi:38322				oxotremorine M		oxotremorine-M	CANZROMYQDHYHR-UHFFFAOYSA-N	InChI=1S/C11H19N2O/c1-13(2,3)10-5-4-8-12-9-6-7-11(12)14/h6-10H2,1-3H3/q+1	195.28140	C[N+](C)(C)CC#CCN1CCCC1=O	C11H19N2O	N,N,N-trimethyl-4-(2-oxopyrrolidin-1-yl)but-2-yn-1-aminium		chebi:35267		cas	63939-65-1;	;beilstein	1532398;	;formula	C11H19N2O
chebi:81637				Benzo[a]pyrene-11,12-epoxide		InChI=1S/C20H12O/c1-2-6-14-12(4-1)10-13-9-8-11-5-3-7-15-16(11)17(13)18(14)20-19(15)21-20/h1-10,19-20H	C20H12O	268.30870	O1C2C1c1c3ccccc3cc3ccc4cccc2c4c13	ISBWKKKMLFVMHH-UHFFFAOYSA-N				cas	60448-19-3;	;kegg	C18286;	;formula	C20H12O
chebi:116947				1-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one		InChI=1S/C20H22O5/c1-5-25-16-9-7-15(8-10-16)17(21)11-6-14-12-18(22-2)20(24-4)19(13-14)23-3/h6-13H,5H2,1-4H3	UFRWYJPCKJQGLO-UHFFFAOYSA-N	C20H22O5	CCOC1=CC=C(C=C1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC	342.386		chebi:23086		lincs	LSM-28396;	;formula	C20H22O5
chebi:126451				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	InChI=1S/C37H55N3O6/c1-26-22-40(27(2)25-41)37(43)33-21-31(38-36(42)30-12-7-6-8-13-30)16-19-34(33)46-28(3)11-9-10-20-45-35(26)24-39(4)23-29-14-17-32(44-5)18-15-29/h14-19,21,26-28,30,35,41H,6-13,20,22-25H2,1-5H3,(H,38,42)/t26-,27-,28+,35+/m0/s1	UVSCGJDGVAXROK-WKOYJDCPSA-N	C37H55N3O6	637.851		chebi:24995		lincs	LSM-38015;	;formula	C37H55N3O6
chebi:117064				N-(4-chlorophenyl)-5-methyl-3-(phenylmethyl)-7-triazolo[4,5-d]pyrimidinamine		CC1=NC2=C(C(=N1)NC3=CC=C(C=C3)Cl)N=NN2CC4=CC=CC=C4	ZQWFSYVCIKBQRZ-UHFFFAOYSA-N	InChI=1S/C18H15ClN6/c1-12-20-17(22-15-9-7-14(19)8-10-15)16-18(21-12)25(24-23-16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21,22)	350.806	C18H15ClN6				lincs	LSM-28511;	;formula	C18H15ClN6
chebi:59631				beta-D-mannosyl 3,7,11,15,19,23,27,31-octamethyldotriacontyl phosphate		BWJJRAIVSKOEBE-LMWBFKRZSA-N	CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	beta-D-mannopyranosyl 3,7,11,15,19,23,27,31-octamethyldotriacontyl hydrogen phosphate	821.19900	Mannosyl C32-phosphoisoprenoid	Mannosyl phosphoisoprenoid (C32)	C46H93O9P	InChI=1S/C46H93O9P/c1-34(2)17-10-18-35(3)19-11-20-36(4)21-12-22-37(5)23-13-24-38(6)25-14-26-39(7)27-15-28-40(8)29-16-30-41(9)31-32-53-56(51,52)55-46-45(50)44(49)43(48)42(33-47)54-46/h34-50H,10-33H2,1-9H3,(H,51,52)/t35?,36?,37?,38?,39?,40?,41?,42-,43-,44+,45+,46+/m1/s1		chebi:24397		pmid	14551186;	;formula	C46H93O9P
chebi:129609				N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		InChI=1S/C30H46N4O5/c1-20-17-34(21(2)19-35)29(37)25-16-24(31-28(36)22-10-6-4-7-11-22)14-15-26(25)39-27(20)18-33(3)30(38)32-23-12-8-5-9-13-23/h14-16,20-23,27,35H,4-13,17-19H2,1-3H3,(H,31,36)(H,32,38)/t20-,21+,27-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	542.711	C30H46N4O5	BPHDJJLUUFUQJF-PBDKAQRYSA-N				lincs	LSM-41160;	;formula	C30H46N4O5
chebi:83534				dioxoaminopyrine		IRTZMJWVZQYURE-UHFFFAOYSA-N	263.29240	dioxypyramidon	N'-acetyl-2-(dimethylamino)-N'-methyl-2-oxo-N-phenylacetohydrazide	2-(2-acetyl-2-methyl-1-phenylhydrazinyl)-N,N-dimethyl-2-oxoacetamide	InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3	CN(C)C(=O)C(=O)N(N(C)C(C)=O)c1ccccc1	C13H17N3O3		chebi:35363	chebi:29347		cas	519-65-3;	;reaxys	1822610;	;formula	C13H17N3O3;	;pmid	14934142
chebi:101708				LSM-13071		CN1[C@H]2CN3C(=O)C=CC=C3[C@@H]1[C@@H]([C@H]2CO)C(=O)NCC4CC4	317.383	C17H23N3O3	InChI=1S/C17H23N3O3/c1-19-13-8-20-12(3-2-4-14(20)22)16(19)15(11(13)9-21)17(23)18-7-10-5-6-10/h2-4,10-11,13,15-16,21H,5-9H2,1H3,(H,18,23)/t11-,13-,15+,16+/m0/s1	INXWNUBULGNKSP-DDUYRFODSA-N		chebi:46770		lincs	LSM-13071;	;formula	C17H23N3O3
chebi:123890				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	599.602	CEYHIDAYCYBVJJ-LJKQEARRSA-N	InChI=1S/C30H32F3N5O5/c1-18-15-38(19(2)17-39)28(41)24-14-23(35-27(40)20-10-12-34-13-11-20)8-9-25(24)43-26(18)16-37(3)29(42)36-22-6-4-21(5-7-22)30(31,32)33/h4-14,18-19,26,39H,15-17H2,1-3H3,(H,35,40)(H,36,42)/t18-,19-,26-/m1/s1	C30H32F3N5O5				lincs	LSM-35332;	;formula	C30H32F3N5O5
chebi:35214				apratoxin		apratoxins	apratoxin		chebi:35213		formula	
chebi:117659				N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C24H41N3O6S	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C	InChI=1S/C24H41N3O6S/c1-17-14-27(18(2)16-28)24(29)21-13-20(25-34(6,30)31)10-11-22(21)33-19(3)9-7-8-12-32-23(17)15-26(4)5/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18+,19-,23+/m1/s1	HNAHSZOZZNPVNF-KCESLBEFSA-N	499.666		chebi:24995		lincs	LSM-29108;	;formula	C24H41N3O6S
chebi:8380				Prednisolone acetate		402.482	LRJOMUJRLNCICJ-JZYPGELDSA-N	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	C23H30O6	Prednisolone 21-acetate	Prednisolone acetate	Pricortin	InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1				cas	52-21-1;	;kegg	C08180	D00980;	;formula	C23H30O6
chebi:21867				N(6)-(3-methylbut-2-enyl)adenosine		isopentyladenosine	N6-(delta2-isopentenyl)adenosine		chebi:24909		formula	
chebi:119218				LSM-30667		InChI=1S/C31H36N2O5/c1-21-13-15-25(16-14-21)38-31(36)32(4)18-29-22(2)17-33(23(3)19-34)30(35)28-12-8-7-11-27(28)26-10-6-5-9-24(26)20-37-29/h5-16,22-23,29,34H,17-20H2,1-4H3/t22-,23+,29+/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OC4=CC=C(C=C4)C)[C@H](C)CO	516.629	PMCUDQOGLWYNQY-QFWOEDSFSA-N	C31H36N2O5		chebi:35618		lincs	LSM-30667;	;formula	C31H36N2O5
chebi:58415				deacetoxycephalosporin C(1-)		7beta-{[(5R)-5-ammonio-5-carboxylatopentanoyl]amino}-3-methyl-3,4-didehydrocepham-4-carboxylate	deacetoxycephalosporin C	C14H18N3O6S	(6R,7R)-7-{[(5R)-5-ammonio-5-carboxylatopentanoyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	356.37400	[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O	InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t7-,9-,12-/m1/s1	NNQIJOYQWYKBOW-JWKOBGCHSA-M		chebi:52440		formula	C14H18N3O6S
chebi:125370				2-amino-1-(2-chlorophenyl)-1-propanol		PGVCPECMDGTDTR-UHFFFAOYSA-N	InChI=1S/C9H12ClNO/c1-6(11)9(12)7-4-2-3-5-8(7)10/h2-6,9,12H,11H2,1H3	CC(C(C1=CC=CC=C1Cl)O)N	185.651	C9H12ClNO				lincs	LSM-36846;	;formula	C9H12ClNO
chebi:64938				N(pros)-phospho-L-histidine		N(pros)-phosphono-L-histidine	VOHVXLVXSYAFOA-YFKPBYRVSA-N	N[C@@H](Cc1cncn1P(O)(O)=O)C(O)=O	C6H10N3O5P	235.13450	InChI=1S/C6H10N3O5P/c7-5(6(10)11)1-4-2-8-3-9(4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/t5-/m0/s1		chebi:84076	chebi:83822		reaxys	675795;	;formula	C6H10N3O5P
chebi:110066				N-[[(2S,3R)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		431.526	C23H33N3O5	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)COC)[C@@H](C)CO	InChI=1S/C23H33N3O5/c1-15-11-26(16(2)13-27)23(29)19-9-18(17-7-5-6-8-17)10-24-22(19)31-20(15)12-25(3)21(28)14-30-4/h7,9-10,15-16,20,27H,5-6,8,11-14H2,1-4H3/t15-,16+,20-/m1/s1	AMHLQJBMVIBTQJ-GQIGUUNPSA-N		chebi:35618		lincs	LSM-21493;	;formula	C23H33N3O5
chebi:30372				tetracarbonylnickel		[O]#C[Ni](C#[O])(C#[O])C#[O]	AWDHUGLHGCVIEG-UHFFFAOYSA-N	[Ni(CO)4]	C4NiO4	170.73380	Nickel carbonyl	InChI=1S/4CO.Ni/c4*1-2;	Nickel tetracarbonyl	tetracarbonylnickel(0)	tetracarbonylnickel				beilstein	6711606	6122797;	;cas	13463-39-3;	;gmelin	3135	101586;	;molbase	138;	;formula	C4NiO4
chebi:520819				flufenamate		2-(3-(trifluoromethyl)phenylamino)benzoate	280.22200	InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)/p-1	C14H9F3NO2	[O-]C(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F	LPEPZBJOKDYZAD-UHFFFAOYSA-M	2-{[3-(trifluoromethyl)phenyl]amino}benzoate		chebi:63473	chebi:35757		pmid	7093245	4012673;	;formula	C14H9F3NO2;	;reaxys	5981335
chebi:125794				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C30H40Cl2N4O5	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	MBYSPZBDJUJKKO-BALWLHIASA-N	InChI=1S/C30H40Cl2N4O5/c1-20-16-36(21(2)19-37)30(39)24-15-23(33-29(38)8-9-35-10-12-40-13-11-35)5-7-27(24)41-28(20)18-34(3)17-22-4-6-25(31)26(32)14-22/h4-7,14-15,20-21,28,37H,8-13,16-19H2,1-3H3,(H,33,38)/t20-,21+,28+/m0/s1	607.569				lincs	LSM-37363;	;formula	C30H40Cl2N4O5
chebi:89506				PC(P-18:1(9Z)/16:1(9Z))		PC(34:2)	Phosphatidylcholine(34:2)	742.062	Phosphatidylcholine(18:1/16:1)	SUJRZRVPVIAXCE-PYRHUWMFSA-N	PC(18:1w9/16:1w7)	Lecithin	PC(18:1/16:1)	GPCho(18:1w9/16:1w7)	GPCho(18:1/16:1)	Phosphatidylcholine(18:1n9/16:1n7)	C42H80NO7P	C([C@](CO/C=C\\CCCCCC/C=C\\CCCCCCCC)([H])OC(CCCCCCC/C=C\\CCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C	(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(18:1n9/16:1n7)	InChI=1S/C42H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h17,19-21,34,37,41H,6-16,18,22-33,35-36,38-40H2,1-5H3/b19-17-,21-20-,37-34-/t41-/m1/s1	PC(18:1n9/16:1n7)	GPCho(34:2)	Phosphatidylcholine(18:1w9/16:1w7)	1-(1-Enyl-oleoyl)-2-palmitoleoyl-sn-glycero-3-phosphocholine	PC aa C34:2		chebi:36313		hmdb	HMDB11306;	;pmid	24023812;	;formula	C42H80NO7P
chebi:118579				N-[(3-fluorophenyl)methyl]-2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C23H23F4N3O4/c24-16-3-1-2-14(10-16)12-28-21(32)11-18-8-9-19(20(13-31)34-18)30-22(33)29-17-6-4-15(5-7-17)23(25,26)27/h1-10,18-20,31H,11-13H2,(H,28,32)(H2,29,30,33)/t18-,19-,20+/m1/s1	C23H23F4N3O4	C1=CC(=CC(=C1)F)CNC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	ORVKPQZRJOTCIB-AQNXPRMDSA-N	481.441				lincs	LSM-30028;	;formula	C23H23F4N3O4
chebi:53597				poly(carbazole-1,8-diyl) macromolecule		poly(carbazole-1,8-diyl)	poly(9H-carbazole-1,8-diyl)	1,8-polycarbazole	(C12H7N)n				formula	(C12H7N)n
chebi:119175				LSM-30624		InChI=1S/C33H37FN4O4/c1-21-17-38(22(2)19-39)32(40)31-30(27-14-7-8-15-28(27)37(31)4)26-13-6-5-10-23(26)20-42-29(21)18-36(3)33(41)35-25-12-9-11-24(34)16-25/h5-16,21-22,29,39H,17-20H2,1-4H3,(H,35,41)/t21-,22+,29-/m0/s1	C33H37FN4O4	KIMVBWBBLXVDQH-KERYWQKISA-N	572.671	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)F)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:46867		lincs	LSM-30624;	;formula	C33H37FN4O4
chebi:120417				2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)thio]acetic acid ethyl ester		InChI=1S/C15H12N4O2S2/c1-2-21-12(20)8-23-15-10(7-17)13(11-4-3-5-22-11)9(6-16)14(18)19-15/h3-5H,2,8H2,1H3,(H2,18,19)	CSBIIVPTPGDRIX-UHFFFAOYSA-N	C15H12N4O2S2	344.414	CCOC(=O)CSC1=C(C(=C(C(=N1)N)C#N)C2=CC=CS2)C#N		chebi:35683		lincs	LSM-31860;	;formula	C15H12N4O2S2
chebi:3535				cephalexin monohydrate		Cephalexin	AVGYWQBCYZHHPN-CYJZLJNKSA-N	InChI=1S/C16H17N3O4S.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H2/t10-,11-,15-;/m1./s1	cephalexin.H2O	(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/1)	cephalexin hydrate	C16H17N3O4S.H2O	Cephalexin monohydrate	7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid--water (1/1)	cefalexin hydrate	cefalexin.H2O	O.[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O	365.40400	cefalexin monohydrate	7-(D-alpha-amino-alpha-phenylacetamido)-3-methyl-3-cephem-4-carboxylic acid monohydrate				cas	23325-78-2;	;drugbank	DB00567;	;kegg	C08099	D00906;	;beilstein	8175806;	;formula	C16H17N3O4S.H2O
chebi:52022				taurohyocholic acid		Taurohyocholate	515.70300	InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1	2-[(3alpha,6alpha,7alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O	XSOLDPYUICCHJX-QZEPYOAJSA-N	N-(3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oyl)taurine	C26H45NO7S		chebi:36835	chebi:37793		kegg	C15516;	;formula	C26H45NO7S
chebi:58761				L-2,4-diazaniumylbutyrate		OGNSCSPNOLGXSM-VKHMYHEASA-O	(2S)-2,4-diazaniumylbutanoate	119.14230	C4H11N2O2	InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p+1/t3-/m0/s1	[NH3+]CC[C@H]([NH3+])C([O-])=O	L-2,4-diaminobutanoate				metacyc	CPD-470;	;formula	C4H11N2O2
chebi:93404				6-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]-4-quinazolinamine		KUOAPNBMHMTFAQ-UHFFFAOYSA-N	InChI=1S/C23H19N3O2/c1-15-3-2-4-16(9-15)12-24-23-19-10-17(5-7-20(19)25-13-26-23)18-6-8-21-22(11-18)28-14-27-21/h2-11,13H,12,14H2,1H3,(H,24,25,26)	CC1=CC(=CC=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5	369.417	C23H19N3O2				lincs	LSM-3793;	;formula	C23H19N3O2
chebi:121885				2-(2-phenoxyethylsulfonyl)-1H-benzimidazole		C15H14N2O3S	C1=CC=C(C=C1)OCCS(=O)(=O)C2=NC3=CC=CC=C3N2	302.350	InChI=1S/C15H14N2O3S/c18-21(19,11-10-20-12-6-2-1-3-7-12)15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2,(H,16,17)	UFWQPVYIZPUELO-UHFFFAOYSA-N				lincs	LSM-33328;	;formula	C15H14N2O3S
chebi:69391				stemocurtisine		C19H25NO5	LXAQGNNSRKLTLE-GNFKBLLDSA-N	[H][C@@]12[C@H]3CCCN1CCC[C@@]1(O3)O\\C([C@@H](C)[C@]21[H])=C1OC(=O)C(C)=C/1OC	347.40550	InChI=1S/C19H25NO5/c1-10-13-14-12-6-4-8-20(14)9-5-7-19(13,24-12)25-16(10)17-15(22-3)11(2)18(21)23-17/h10,12-14H,4-9H2,1-3H3/b17-16-/t10-,12+,13+,14-,19+/m0/s1	4-Methoxy-3-methyl-5-[(1R,9R,10R,11R,12S)-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0(1,11).0(5,10)]pentadec-13-ylidene]-2(5H)-furanone				pmid	21049906	21902195;	;formula	C19H25NO5
chebi:30503				beryllium(1+)		beryllium(1+)	beryllium(1+) ion	9.01218	Be	InChI=1S/Be/q+1	Be(+)	beryllium(I) cation	FSZJGTOCGOQRRE-UHFFFAOYSA-N	[Be+]		chebi:39132		cas	14701-08-7;	;formula	Be
chebi:130783				[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(4-oxanylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(2-methoxyphenyl)methanone		AFQXRQVCBDZENT-GPXNEJASSA-N	422.518	COC1=CC=CC=C1C(=O)N2C[C@@H]3[C@@H]([C@@H](N3CC4CCOCC4)CO)C5=CC=CC=C52	C25H30N2O4	InChI=1S/C25H30N2O4/c1-30-23-9-5-3-7-19(23)25(29)27-15-21-24(18-6-2-4-8-20(18)27)22(16-28)26(21)14-17-10-12-31-13-11-17/h2-9,17,21-22,24,28H,10-16H2,1H3/t21-,22+,24+/m1/s1				lincs	LSM-42332;	;formula	C25H30N2O4
chebi:70558				(+)-(5S,6S,10R)-12-hydroxy-7-oxo-abieta-8,11,13-trien-20-oic acid6,20-lactone		C20H24O4	InChI=1S/C20H24O4/c1-10(2)11-8-12-13(9-14(11)21)20-7-5-6-19(3,4)17(20)16(15(12)22)24-18(20)23/h8-10,16-17,21H,5-7H2,1-4H3/t16-,17+,20+/m1/s1	VUAJCLNFGUYDIL-UWVAXJGDSA-N	CC(C)c1cc2C(=O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)c2cc1O	(6alpha)-12-hydroxy-6,20-epoxyabieta-8,11,13-triene-7,20-dione	328.40220		chebi:49193	chebi:36130		pmid	20961093;	;formula	C20H24O4;	;reaxys	21097461
chebi:84626				cPuMP		314.19130	InChI=1S/C10H11N4O6P/c15-7-8-6(2-18-21(16,17)20-8)19-10(7)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15H,2H2,(H,16,17)/t6-,7-,8-,10-/m1/s1	(4aR,6R,7R,7aS)-2,7-dihydroxy-6-(9H-purin-9-yl)tetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one	O[C@H]1[C@@H](O[C@@H]2COP(O)(=O)O[C@@H]12)n1cnc2cncnc12	9beta-D-ribofuranosylpurine cyclic 3',5'-phosphate	AVSJXTVPIHQRPY-FDDDBJFASA-N	purine riboside-3',5'-cyclic monophosphate	C10H11N4O6P	6-desamino-cAMP	9beta-D-Ribofuranosylpurine cyclic 3',5'-phosphate	6-Desamino-cycl amp		chebi:19834	chebi:18375		cas	53303-84-7;	;reaxys	5130058;	;formula	C10H11N4O6P;	;pmid	24605759
chebi:70909				N-docosenoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C44H87N2O6P		chebi:70775		formula	C44H87N2O6P
chebi:36447				isobutylglucosinolate		374.410	SKLKAEFXBVWMJP-IIPHORNXSA-M	InChI=1S/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1	1-S-[(1S)-3-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/CC(C)C	2-methylpropylglucosinolate	C11H20NO9S2		chebi:36445		formula	C11H20NO9S2
chebi:94797				(3R,5S)-3,5-dimethyl-1-adamantanamine		BUGYDGFZZOZRHP-WSVSKBAQSA-N	179.302	C12H21N	C[C@]12CC3CC(C1)(C[C@@](C3)(C2)C)N	InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3/t9?,10-,11+,12?		chebi:13759		lincs	LSM-5966;	;formula	C12H21N
chebi:115798				(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	InChI=1S/C25H41N5O5/c1-15(2)26-24(32)28-19-9-10-21-20(11-19)23(31)29(7)13-22(34-8)17(5)12-30(18(6)14-35-21)25(33)27-16(3)4/h9-11,15-18,22H,12-14H2,1-8H3,(H,27,33)(H2,26,28,32)/t17-,18+,22+/m1/s1	C25H41N5O5	VGIZUFWCBMAECV-FGSXEWAUSA-N	491.625		chebi:24995		lincs	LSM-27255;	;formula	C25H41N5O5
chebi:92388				1-(3,4-dihydroxyphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone		COC1=CC=CC=C1C2=NN=C(N2CC=C)SCC(=O)C3=CC(=C(C=C3)O)O	C20H19N3O4S	397.449	HDLQKEKTQTTWGA-UHFFFAOYSA-N	InChI=1S/C20H19N3O4S/c1-3-10-23-19(14-6-4-5-7-18(14)27-2)21-22-20(23)28-12-17(26)13-8-9-15(24)16(25)11-13/h3-9,11,24-25H,1,10,12H2,2H3		chebi:76224		lincs	LSM-2479;	;formula	C20H19N3O4S
chebi:29942				phosphanediide		[PH](2-)	[P--][H]	PH(2-)	RHFMFSYJCQZKIT-UHFFFAOYSA-N	31.98170	phosphanediide	InChI=1S/HP/h1H/q-2	HP	hydridophosphate(2-)				gmelin	184229;	;formula	HP
chebi:27720		chebi:18838	chebi:294		tris(phosphoglyceryl)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate		(Phosphoglyceryl)3-N-acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol	(phosphoglyceryl)3-N-acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol		chebi:26186		kegg	C05846;	;formula	
chebi:4235				D-ribose 1-diphosphate		InChI=1S/C5H12O11P2/c6-1-2-3(7)4(8)5(14-2)15-18(12,13)16-17(9,10)11/h2-8H,1H2,(H,12,13)(H2,9,10,11)/t2-,3-,4-,5?/m1/s1	C5H12O11P2	310.08970	IFCVBEAOTXDWNE-SOOFDHNKSA-N	OC[C@H]1OC(OP(O)(=O)OP(O)(O)=O)[C@H](O)[C@@H]1O	D-Ribose 1-diphosphate				kegg	C06248;	;formula	C5H12O11P2
chebi:93771				4-[3-(3,5-dioxo-1-piperazinyl)butan-2-yl]piperazine-2,6-dione		OBYGAPWKTPDTAS-UHFFFAOYSA-N	CC(C(C)N1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2	InChI=1S/C12H18N4O4/c1-7(15-3-9(17)13-10(18)4-15)8(2)16-5-11(19)14-12(20)6-16/h7-8H,3-6H2,1-2H3,(H,13,17,18)(H,14,19,20)	C12H18N4O4	282.296				lincs	LSM-4280;	;formula	C12H18N4O4
chebi:66136				kalimantacin B		InChI=1S/C30H48N2O7/c1-20(14-22(3)15-23(4)17-28(35)36)12-10-8-7-9-11-13-21(2)16-26(33)18-27(34)19-32-29(37)24(5)25(6)39-30(31)38/h7-9,11,17,21-22,24-25,27,34H,1,10,12-16,18-19H2,2-6H3,(H2,31,38)(H,32,37)(H,35,36)/b8-7+,11-9+,23-17+	GENAAYFYLGYPIQ-FFPWVZAVSA-N	C30H48N2O7	548.71130	(2E,10E,12E)-20-{[3-(carbamoyloxy)-2-methylbutanoyl]amino}-19-hydroxy-3,5,15-trimethyl-7-methylidene-17-oxoicosa-2,10,12-trienoic acid	CC(C\\C=C\\C=C\\CCC(=C)CC(C)C\\C(C)=C\\C(O)=O)CC(=O)CC(O)CNC(=O)C(C)C(C)OC(N)=O		chebi:79020	chebi:23003	chebi:29347	chebi:37622		pmid	8621352;	;formula	C30H48N2O7;	;reaxys	21369092
chebi:120263				2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide		InChI=1S/C22H26N4O4/c27-15-20-19(26-22(29)13-17-3-1-2-9-24-17)5-4-18(30-20)14-21(28)25-12-8-16-6-10-23-11-7-16/h1-7,9-11,18-20,27H,8,12-15H2,(H,25,28)(H,26,29)/t18-,19-,20-/m1/s1	410.467	C1=CC=NC(=C1)CC(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCCC3=CC=NC=C3	OPJMBNVAUHUOES-VAMGGRTRSA-N	C22H26N4O4				lincs	LSM-31706;	;formula	C22H26N4O4
chebi:49309				(R,R)-hydrindane		BNRNAKTVFSZAFA-RKDXNWHRSA-N	InChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9-/m1/s1	[H][C@]12CCCC[C@]1([H])CCC2	124.22334	C9H16	(3aR,7aR)-octahydro-1H-indene		chebi:49307		beilstein	2408442;	;reaxys	2408442;	;formula	C9H16
chebi:82460				Doxefazepam		InChI=1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2	348.75600	OCCN1c2ccc(Cl)cc2C(=NC(O)C1=O)c1ccccc1F	C17H14ClFN2O3	VOJLELRQLPENHL-UHFFFAOYSA-N				cas	40762-15-0;	;kegg	D07327	C19413;	;formula	C17H14ClFN2O3
chebi:113983				2-fluoro-N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		InChI=1S/C29H33FN2O6S/c1-19-16-32(20(2)18-33)39(35,36)28-13-12-22(21-8-7-9-23(14-21)37-4)15-26(28)38-27(19)17-31(3)29(34)24-10-5-6-11-25(24)30/h5-15,19-20,27,33H,16-18H2,1-4H3/t19-,20-,27+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO	556.648	TXBXSWUOPNBBNR-DVHCVUMVSA-N	C29H33FN2O6S				lincs	LSM-25415;	;formula	C29H33FN2O6S
chebi:86684				lignin cw compound-131		364.152203108	C19H24O7	InChI=1S/C19H24O7/c1-11(21)12-5-7-15(17(8-12)25-3)26-18(10-20)19(23)13-4-6-14(22)16(9-13)24-2/h4-9,11,18-23H,10H2,1-3H3	OBKFRABCXVCDJO-UHFFFAOYSA-N	CC(C=1C=CC(=C(C1)OC)OC(CO)C(C=2C=CC(=C(C2)OC)O)O)O				formula	C19H24O7
chebi:2667				Amitriptyline hydrochloride		C20H23N.HCl	Amitriptyline hydrochloride	Elavil				cas	549-18-8;	;kegg	D00809;	;formula	C20H23N.HCl
chebi:99062				(2R,3R,3aS,9bS)-7-(1-cyclohexenyl)-3-(hydroxymethyl)-2-[oxo-[4-(phenylmethyl)-1-piperidinyl]methyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizin-6-one		C1CCC(=CC1)C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4)C(=O)N5CCC(CC5)CC6=CC=CC=C6)CO	C30H37N3O3	FDPYZAHJFSZBPH-QKBZBAIHSA-N	InChI=1S/C30H37N3O3/c34-19-25-24-18-33-26(12-11-23(29(33)35)22-9-5-2-6-10-22)27(24)31-28(25)30(36)32-15-13-21(14-16-32)17-20-7-3-1-4-8-20/h1,3-4,7-9,11-12,21,24-25,27-28,31,34H,2,5-6,10,13-19H2/t24-,25-,27+,28-/m1/s1	487.634				lincs	LSM-10441;	;formula	C30H37N3O3
chebi:15487		chebi:11856	chebi:14481	chebi:1598	chebi:20126		isovaleryl-CoA		3-methylbutyryl-CoA	beta-methylbutanoyl-coenzyme A	3-methylbutanoyl-coenzyme A	3-Methylbutanoyl-CoA	CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1	isovaleryl-coenzyme A	UYVZIWWBJMYRCD-ZMHDXICWSA-N	beta-methylbutanoyl-CoA	3-methylbutyryl-coenzyme A	Isovaleryl-CoA	C26H44N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}	851.65182	beta-methylbutyryl-coenzyme A	beta-methylbutyryl-CoA		chebi:25286		cas	6244-91-3;	;kegg	C02939;	;reaxys	78268;	;formula	C26H44N7O17P3S;	;pmid	6928646
chebi:105802				N4-(1,1-dioxo-3-thiolanyl)-5-nitropyrimidine-4,6-diamine		273.270	C1CS(=O)(=O)CC1NC2=NC=NC(=C2[N+](=O)[O-])N	InChI=1S/C8H11N5O4S/c9-7-6(13(14)15)8(11-4-10-7)12-5-1-2-18(16,17)3-5/h4-5H,1-3H2,(H3,9,10,11,12)	UTLVLTDCBRBJEC-UHFFFAOYSA-N	C8H11N5O4S				lincs	LSM-17163;	;formula	C8H11N5O4S
chebi:2429				aconifine		C34H47NO12	Aconifine	Nagarine	InChI=1S/C34H47NO12/c1-7-35-15-30(16-42-3)19(37)13-20(43-4)33-23(30)22(44-5)21(25(33)35)34(47-17(2)36)24-27(46-29(39)18-11-9-8-10-12-18)31(40,14-32(24,33)41)28(45-6)26(34)38/h8-12,19-28,37-38,40-41H,7,13-16H2,1-6H3/t19-,20+,21+,22+,23-,24+,25?,26+,27-,28+,30+,31-,32+,33-,34+/m1/s1	661.73652	20-ethyl-3,10,13,15alpha-tetrahydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate	GMSKTJVHWUUOMY-UHBPHNCFSA-N	Aconitane-3,8,10,13,14,15-hexol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 8-acetate 14-benzoate, (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-	[H][C@]12[C@H](OC)[C@]3([H])[C@]4(COC)CN(CC)C1[C@]3([C@H](C[C@H]4O)OC)[C@]1(O)C[C@]3(O)[C@@H](OC)[C@H](O)[C@@]2(OC(C)=O)[C@@]1([H])[C@H]3OC(=O)c1ccccc1	10-Hydroxyaconitine				kegg	C08655;	;cba	300080;	;formula	C34H47NO12;	;cas	41849-35-8;	;pmid	9868164	15548242	21582830;	;knapsack	C00001610;	;reaxys	6677609	9538328
chebi:104151				4-[2-(4-bromophenyl)ethenyl]-1-methylpyridin-1-ium		C[N+]1=CC=C(C=C1)C=CC2=CC=C(C=C2)Br	InChI=1S/C14H13BrN/c1-16-10-8-13(9-11-16)3-2-12-4-6-14(15)7-5-12/h2-11H,1H3/q+1	BKPYYYGUAPETPF-UHFFFAOYSA-N	275.164	C14H13BrN				lincs	LSM-15510;	;formula	C14H13BrN
chebi:8199				Picein		298.289	C14H18O7	CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1	Picein	GOZCEKPKECLKNO-RKQHYHRCSA-N				cas	530-14-3;	;kegg	C10720;	;knapsack	C00002707;	;formula	C14H18O7
chebi:60700				6-bromohexanoic acid		6-Bromo-n-caproic acid	C6H11BrO2	InChI=1S/C6H11BrO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)	6-bromohexanoic acid	OC(=O)CCCCCBr	195.05400	6-Bromocaproic acid	NVRVNSHHLPQGCU-UHFFFAOYSA-N				cas	4224-70-8;	;reaxys	1749740;	;formula	C6H11BrO2
chebi:103650				N-[(3S,9S,10S)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4	C36H45N3O6	ZQNJSJYLLBSSCW-LIHQSLCGSA-N	615.760	InChI=1S/C36H45N3O6/c1-25-22-39(26(2)24-40)36(43)31-21-30(37-34(41)28-14-7-5-8-15-28)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-38(4)35(42)29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,40H,11-13,20,22-24H2,1-4H3,(H,37,41)/t25-,26+,27-,33+/m0/s1		chebi:24995		lincs	LSM-14994;	;formula	C36H45N3O6
chebi:68134				hydrangenol 4'-O-beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside		NCBLEDBCMRNNAV-NFZGRANLSA-N	4-(8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl)phenyl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-beta-D-glucopyranoside	OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(cc3)C3Cc4cccc(O)c4C(=O)O3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	InChI=1S/C26H30O13/c27-10-26(34)11-36-25(22(26)32)35-9-17-19(29)20(30)21(31)24(39-17)37-14-6-4-12(5-7-14)16-8-13-2-1-3-15(28)18(13)23(33)38-16/h1-7,16-17,19-22,24-25,27-32,34H,8-11H2/t16?,17-,19-,20+,21-,22+,24-,25-,26-/m1/s1	C26H30O13	550.50860				pmid	21650157;	;formula	C26H30O13;	;reaxys	21646964
chebi:76749				bopindolol		C23H28N2O3	UUOJIACWOAYWEZ-UHFFFAOYSA-N	jfjsaflsj	1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate	InChI=1S/C23H28N2O3/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17/h5-13,18,24-25H,14-15H2,1-4H3	380.48000	fajfl;adsk	Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1	dljsljgs				cas	62658-63-3;	;kegg	D07537;	;pmid	22477063	12008130;	;formula	C23H28N2O3
chebi:37079				2-methylacetoacetic acid		InChI=1S/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)	2-Methyl-3-oxo-butyric acid	CC(C(C)=O)C(O)=O	2-methyl-3-oxobutanoic acid	C5H8O3	GCXJINGJZAOJHR-UHFFFAOYSA-N	116.11522		chebi:47881		cas	2382-59-4;	;beilstein	1209561;	;formula	C5H8O3
chebi:82019				folpet		2-[(trichloromethyl)sulfanyl]-1H-isoindole-1,3(2H)-dione	HKIOYBQGHSTUDB-UHFFFAOYSA-N	N-(trichloromethylthio)phthalimide	folpel	Faltan	Orthophaltan	trichloromethylthiophthalimide	Acryptan	C9H4Cl3NO2S	Phthaltan	Faltex	ClC(Cl)(Cl)SN1C(=O)c2ccccc2C1=O	N-(Trichlor-methylthio)-phthalamid	N-(trichloromethanesulphenyl)phthalimide	296.55800	N-(trichloromethanesulfenyl)phthalimide	Cosan I	InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H		chebi:87198		pesticides	folpet;	;kegg	C18860;	;hmdb	HMDB31792;	;formula	C9H4Cl3NO2S;	;cas	133-07-3;	;patent	US2553770;	;pmid	22180346	20569196	21381058	10725173	12909534	3771451	21381057;	;reaxys	193373
chebi:98422				2-[(2S,4aR,12aS)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(dimethylamino)propyl]acetamide		482.596	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)NCCCN(C)C	C22H34N4O6S	InChI=1S/C22H34N4O6S/c1-25(2)11-5-10-23-21(27)13-16-7-8-18-20(32-16)14-31-19-9-6-15(24-33(4,29)30)12-17(19)22(28)26(18)3/h6,9,12,16,18,20,24H,5,7-8,10-11,13-14H2,1-4H3,(H,23,27)/t16-,18+,20+/m0/s1	CDAYNQARGBNMSE-ILZDJORESA-N		chebi:35358		lincs	LSM-9801;	;formula	C22H34N4O6S
chebi:64540				phosphatidylcholine O-36:5		765.56724	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	PC(O-36:5)	GPCho(O-36:5)	PC O-36:5	C44H80NO7P	phosphatidylcholine(O-36:5)		chebi:68489		pmid	19347970;	;formula	C44H80NO7P
chebi:59303				alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc		[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO	C32H51NO27	Kdoalpha2-4Kdoalpha2-4Kdoalpha2-6GlcNAcbeta	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C32H51NO27/c1-9(37)33-17-22(46)19(43)16(55-26(17)47)8-54-30(27(48)49)3-14(20(44)24(58-30)12(40)6-35)57-32(29(52)53)4-15(21(45)25(60-32)13(41)7-36)56-31(28(50)51)2-10(38)18(42)23(59-31)11(39)5-34/h10-26,34-36,38-47H,2-8H2,1H3,(H,33,37)(H,48,49)(H,50,51)(H,52,53)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,30-,31-,32-/m1/s1	881.73780	OXXZRGFHXXHASW-HAACUUTCSA-N				pmid	11061033;	;formula	C32H51NO27
chebi:87287				4beta-methylzymosterol-4-carbaldehyde		C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3	GFGANDKVOKQAGH-WKYRUEGDSA-N	4alpha-formyl-4-methylzymosterol	C29H46O2	426.67430	4alpha-formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol	InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,18,20,22-23,25-26,31H,7,9-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1	3beta-hydroxy-4-methyl-5alpha-cholesta-8,24-diene-4alpha-carbaldehyde	(3beta,4alpha,5alpha)-3-hydroxy-4-methylcholesta-8,24-diene-4-carbaldehyde		chebi:131565	chebi:35348		hmdb	HMDB12167;	;metacyc	CPD-4576;	;formula	C29H46O2
chebi:122363				2-[(2S,3S,6S)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		HAYHGVRNUREYAI-IXDOHACOSA-N	CN(C)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NCCN2CCCCC2	InChI=1S/C19H34N4O4/c1-22(2)13-19(26)21-16-7-6-15(27-17(16)14-24)12-18(25)20-8-11-23-9-4-3-5-10-23/h6-7,15-17,24H,3-5,8-14H2,1-2H3,(H,20,25)(H,21,26)/t15-,16+,17-/m1/s1	382.498	C19H34N4O4		chebi:22475		lincs	LSM-33806;	;formula	C19H34N4O4
chebi:13389				NAD		nicotinamide-adenine dinucleotide	NAD		chebi:25524		wikipedia	Nicotinamide_adenine_dinucleotide;	;hmdb	HMDB00902;	;formula	
chebi:73061				O-tetradecanoylcarnitine		InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3	O-myristoylcarnitine	tetradecanoylcarnitine	3-(tetradecanoyloxy)-4-(trimethylazaniumyl)butanoate	myristoylcarnitine	C21H41NO4	PSHXNVGSVNEJBD-UHFFFAOYSA-N	3-(tetradecanoyloxy)-4-(trimethylammonio)butanoate	371.55450	CCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C		chebi:17387	chebi:87691		pmid	23315938;	;formula	C21H41NO4;	;reaxys	4149851
chebi:7421				NAC		CC(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C	NAC	WWMCCCSLQVOFKE-UHFFFAOYSA-N	282.338	C17H18N2O2	InChI=1S/C17H18N2O2/c1-11-5-4-6-12(2)16(11)19-17(21)14-7-9-15(10-8-14)18-13(3)20/h4-10H,1-3H3,(H,18,20)(H,19,21)		chebi:22702		kegg	C11486;	;formula	C17H18N2O2
chebi:2267				7-Hydroxyflavan		InChI=1S/C15H14O2/c16-13-8-6-12-7-9-14(17-15(12)10-13)11-4-2-1-3-5-11/h1-6,8,10,14,16H,7,9H2/t14-/m0/s1	Oc1ccc2CC[C@H](Oc2c1)c1ccccc1	7-Hydroxyflavan	KFUMHIDDQQILEL-AWEZNQCLSA-N	226.271	C15H14O2				cas	38481-95-7;	;kegg	C09757;	;knapsack	C00000971;	;formula	C15H14O2
chebi:122048				N-[3-(dimethylsulfamoyl)-4-methylphenyl]-5-methyl-2-pyrazinecarboxamide		FFSRUABGJBZTJM-UHFFFAOYSA-N	334.395	InChI=1S/C15H18N4O3S/c1-10-5-6-12(7-14(10)23(21,22)19(3)4)18-15(20)13-9-16-11(2)8-17-13/h5-9H,1-4H3,(H,18,20)	C15H18N4O3S	CC1=C(C=C(C=C1)NC(=O)C2=CN=C(C=N2)C)S(=O)(=O)N(C)C				lincs	LSM-33491;	;formula	C15H18N4O3S
chebi:99379				2-[(1R,3R,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		C1CCC(CC1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	InChI=1S/C27H32FN3O5/c28-21-8-4-5-9-22(21)31-27(34)30-17-10-11-23-19(12-17)20-13-18(35-24(15-32)26(20)36-23)14-25(33)29-16-6-2-1-3-7-16/h4-5,8-12,16,18,20,24,26,32H,1-3,6-7,13-15H2,(H,29,33)(H2,30,31,34)/t18-,20-,24-,26+/m1/s1	497.560	C27H32FN3O5	GAKFIKLLFOVZGV-FNVZBELISA-N				lincs	LSM-10758;	;formula	C27H32FN3O5
chebi:78990				(10Z)-heptadecenoate		InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)/p-1/b8-7-	(10Z)-heptadec-10-enoate	CCCCCC\\C=C/CCCCCCCCC([O-])=O	GDTXICBNEOEPAZ-FPLPWBNLSA-M	267.42740	C17H31O2	cis-10-heptadecenoate		chebi:133736		pmid	20671299;	;formula	C17H31O2
chebi:108927				2-(1,3-benzodioxol-5-ylmethyl)isoindole-1,3-dione		InChI=1S/C16H11NO4/c18-15-11-3-1-2-4-12(11)16(19)17(15)8-10-5-6-13-14(7-10)21-9-20-13/h1-7H,8-9H2	C1OC2=C(O1)C=C(C=C2)CN3C(=O)C4=CC=CC=C4C3=O	281.263	IJOUNEKMVDGTBS-UHFFFAOYSA-N	C16H11NO4		chebi:82851		lincs	LSM-20325;	;formula	C16H11NO4
chebi:2480				adenosylcobinamide		KQXSPGAEBZWHMC-QMUWONGRSA-M	1240.32140	5'-deoxy-5'-adenosylcobinamide	adenosylcob(III)inamide	C58H84CoN16O11	InChI=1S/C48H73N11O8.C10H12N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1	[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc5c(N)ncnc15)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O	Adenosyl cobinamide		chebi:23390		beilstein	9471192;	;kegg	C06508;	;formula	C58H84CoN16O11
chebi:77573				tosufloxacin		(+-)-tosufloxacin	tosufloxacinum	(RS)-tosufloxacin	Abbott 61827	rac-7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid	Abbott-61827	TFLX	tosufloxacin	racemic tosufloxacin	tosufloxacino	rac-tosufloxacin	A 61827				wikipedia	Tosufloxacin;	;beilstein	4913117;	;kegg	D02317;	;formula	;	;cas	100490-36-6;	;pmid	1380905	22978686	22346290	23173293	2745259	23459497	22428211;	;reaxys	4913117
chebi:94299				acetic acid [3-[3-(dimethylamino)-1-oxopropyl]-5-benzofuranyl] ester		CC(=O)OC1=CC2=C(C=C1)OC=C2C(=O)CCN(C)C	C15H17NO4	275.300	GBMFUOJPDAIZDH-UHFFFAOYSA-N	InChI=1S/C15H17NO4/c1-10(17)20-11-4-5-15-12(8-11)13(9-19-15)14(18)6-7-16(2)3/h4-5,8-9H,6-7H2,1-3H3		chebi:36054		lincs	LSM-4931;	;formula	C15H17NO4
chebi:111829				2-[(3S,6aR,8R,10aR)-1-(cyclopentylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide		CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2CC3CCCC3)O	InChI=1S/C22H41N3O4/c1-24(2)11-5-10-23-22(27)12-19-8-9-20-21(29-19)16-28-15-18(26)14-25(20)13-17-6-3-4-7-17/h17-21,26H,3-16H2,1-2H3,(H,23,27)/t18-,19+,20+,21-/m0/s1	C22H41N3O4	411.579	QGGFARYSPQJNIH-BQJUDKOJSA-N				lincs	LSM-23242;	;formula	C22H41N3O4
chebi:96717				(2S)-2-[(4R,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		GVDJVSBPXRZCOM-YZIHRLCOSA-N	C27H36N4O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@@H]1CN(C)CC4=CN=CN=C4)[C@@H](C)CO	512.666	InChI=1S/C27H36N4O4S/c1-20-15-31(21(2)18-32)36(33,34)27-11-10-23(9-8-22-6-4-5-7-22)12-25(27)35-26(20)17-30(3)16-24-13-28-19-29-14-24/h10-14,19-22,26,32H,4-7,15-18H2,1-3H3/t20-,21+,26-/m1/s1		chebi:35618		lincs	LSM-8096;	;formula	C27H36N4O4S
chebi:59790				difenoxin hydrochloride		1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid hydrochloride	4-carboxy-1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidinium chloride	[Cl-].OC(=O)C1(CC[NH+](CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1	C28H29ClN2O2	1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotic acid hydrochloride	diphenoxylic acid hydrochloride	InChI=1S/C28H28N2O2.ClH/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23;/h1-15H,16-21H2,(H,31,32);1H	difenoxin HCl	460.99500	VMIZTXDGZPTKIK-UHFFFAOYSA-N				cas	35607-36-4;	;formula	C28H29ClN2O2
chebi:67955				Casearupestrin A, (rel)-		InChI=1S/C34H48O9/c1-8-10-11-12-13-14-15-16-28(38)42-30-29(39)22(4)33(7,18-17-21(3)9-2)27-20-25(37)19-26-31(40-23(5)35)43-32(34(26,27)30)41-24(6)36/h9,13-16,19,22,25,27,29-32,37,39H,2-3,8,10-12,17-18,20H2,1,4-7H3/b14-13+,16-15-/t22-,25+,27+,29-,30+,31+,32+,33-,34-/m1/s1	NWTYSAQBDRQWLF-WWRGVMLBSA-N	600.73950	[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@H](OC(C)=O)[C@@]13[C@@H](OC(=O)\\C=C/C=C/CCCCC)[C@H](O)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O	C34H48O9				pmid	21381705;	;formula	C34H48O9
chebi:130114				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4	InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27+,33-/m1/s1	C35H46N4O5	602.765	OANCONKVZGQSHB-JIXXDEQJSA-N		chebi:24995		lincs	LSM-41664;	;formula	C35H46N4O5
chebi:1135				2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid		(2E,4Z)-2-hydroxy-6-(2-hydroxyphenyl)-6-oxohexa-2,4-dienoic acid	InChI=1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/b6-3-,11-7+	OC(=O)C(\\O)=C/C=C\\C(=O)c1ccccc1O	234.20480	MWGXDZHCLRMDFE-TZFLZTJBSA-N	C12H10O5		chebi:79020	chebi:35960	chebi:49302		kegg	C07731;	;reaxys	8629762;	;formula	C12H10O5;	;metacyc	CPD-928
chebi:85188				paritaprevir		765.87700	InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26+,32-,34-,40+/m0/s1	(2R,6S,12Z,13aR,14aR,16aS)-N-(cyclopropanesulfonyl)-6-[(5-methylpyrazine-2-carbonyl)amino]-5,16-dioxo-2-[(phenanthridin-6-yl)oxy]-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide	UAUIUKWPKRJZJV-MDJGTQRPSA-N	C40H43N7O7S	ABT450	ABT 450	Cc1cnc(cn1)C(=O)N[C@H]1CCCCC\\C=C/[C@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C1=O)Oc1nc2ccccc2c2ccccc12)C(=O)NS(=O)(=O)C1CC1	Veruprevir		chebi:35618	chebi:90852	chebi:24995		cas	1216941-48-8;	;wikipedia	Paritaprevir;	;kegg	D10580;	;pmid	25680759	25706092	25646891	25644279;	;formula	C40H43N7O7S
chebi:119054				2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-N-(2-pyridin-4-ylethyl)acetamide		C21H32N4O5	InChI=1S/C21H32N4O5/c26-15-19-18(24-21(28)14-25-9-11-29-12-10-25)2-1-17(30-19)13-20(27)23-8-5-16-3-6-22-7-4-16/h3-4,6-7,17-19,26H,1-2,5,8-15H2,(H,23,27)(H,24,28)/t17-,18+,19+/m1/s1	C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)CN3CCOCC3	420.503	ZJAQJJRCHWWGEL-QYZOEREBSA-N		chebi:22475		lincs	LSM-30503;	;formula	C21H32N4O5
chebi:75348				(8E,10S,12Z,15Z)-10-hydroperoxyoctadec-8,12,15-trienoate		CC\\C=C/C\\C=C/C[C@H](OO)\\C=C\\CCCCCCC([O-])=O	PTYXOLTZOUXIKI-ZLXVQWIVSA-M	C18H29O4	InChI=1S/C18H30O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h3-4,8,11-12,15,17,21H,2,5-7,9-10,13-14,16H2,1H3,(H,19,20)/p-1/b4-3-,11-8-,15-12+/t17-/m0/s1	309.42050	(8E,10S,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoate		chebi:35757		pmid	15028873;	;formula	C18H29O4
chebi:15519		chebi:3671	chebi:13988	chebi:37644		choloyl-CoA		[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanoyl-CoA	S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}	C45H74N7O20P3S	3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl-CoA	cholyl-coenzyme A	3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl-coenzyme A	1158.09152	cholyl-CoA	Choloyl-CoA	ZKWNOTQHFKYUNU-JGCIYWTLSA-N	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-one-CoA	choloyl-coenzyme A	InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1		chebi:23218		kegg	C01794;	;pmid	869918	6639941	3741411	10884298	10706581;	;formula	C45H74N7O20P3S	1158.09152
chebi:17782		chebi:20357	chebi:1821		5-dehydro-4-deoxy-D-glucuronic acid		InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5-/m0/s1	4-deoxy-L-threo-hex-5-ulosuronic acid	[H]C(=O)[C@H](O)[C@@H](O)CC(=O)C(O)=O	176.12410	C6H8O6	4-deoxy-L-threo-5-hexulosuronic acid	IMUGYKFHMJLTOU-UCORVYFPSA-N		chebi:17478	chebi:24592		kegg	C04053;	;pmid	16893885	15148314	16630576	19416976	21147778	10441389;	;formula	C6H8O6
chebi:130225				(1S)-1-(hydroxymethyl)-7-methoxy-1'-[4-oxanyl(oxo)methyl]-N-propyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		InChI=1S/C27H38N4O5/c1-3-10-28-26(34)31-17-27(8-11-30(12-9-27)25(33)18-6-13-36-14-7-18)23-20-5-4-19(35-2)15-21(20)29-24(23)22(31)16-32/h4-5,15,18,22,29,32H,3,6-14,16-17H2,1-2H3,(H,28,34)/t22-/m1/s1	NYIJTYQJVPDGQM-JOCHJYFZSA-N	C27H38N4O5	CCCNC(=O)N1CC2(CCN(CC2)C(=O)C3CCOCC3)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC	498.615				lincs	LSM-41774;	;formula	C27H38N4O5
chebi:60464				tri-trans,poly-cis-undecaprenyl diphosphate		C55H92O7P2	(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl trihydrogen diphosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O	927.26230	InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-	NTXGVHCCXVHYCL-RTRZQXHFSA-N		chebi:53042		formula	C55H92O7P2
chebi:8779				Rapanone		C19H30O4	InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(22)16(20)14-17(21)19(15)23/h14,20,23H,2-13H2,1H3	CCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O	Rapanone	AMKNOBHCKRZHIO-UHFFFAOYSA-N	322.440		chebi:132126		cas	573-40-0;	;kegg	C10399;	;knapsack	C00002860;	;formula	C19H30O4
chebi:99585				(3R)-2-[(R)-tert-butylsulfinyl]-N-ethyl-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		YHQIULRSPQCSKT-TWEZTRHFSA-N	InChI=1S/C29H35N3O4S/c1-6-30-28(34)24-17-22-18-32(37(35)29(2,3)4)25(13-14-33)26(22)27(31-24)21-11-7-9-19(15-21)20-10-8-12-23(16-20)36-5/h7-12,15-17,25,33H,6,13-14,18H2,1-5H3,(H,30,34)/t25-,37-/m1/s1	C29H35N3O4S	CCNC(=O)C1=NC(=C2[C@H](N(CC2=C1)[S@](=O)C(C)(C)C)CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)OC	521.673				lincs	LSM-10964;	;formula	C29H35N3O4S
chebi:113200				4-(2-furanylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione		PRWBCAUIHYTNSI-UHFFFAOYSA-N	C1=COC(=C1)CN2C(=NNC2=S)C3=CC=NC=C3	258.301	C12H10N4OS	InChI=1S/C12H10N4OS/c18-12-15-14-11(9-3-5-13-6-4-9)16(12)8-10-2-1-7-17-10/h1-7H,8H2,(H,15,18)				lincs	LSM-24611;	;formula	C12H10N4OS
chebi:27835		chebi:9828	chebi:22121		UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-(D-Ala)2		UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine	C40H63N9O28P2	UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-(D-Ala)2		chebi:35257		kegg	C04828;	;formula	C40H63N9O28P2
chebi:36460		chebi:10957	chebi:18630		(E)-glutaconate(2-)		[O-]C(=O)C\\C=C\\C([O-])=O	C5H4O4	(E)-Glutaconate	InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/p-2/b2-1+	trans-Glutaconate	trans-glutaconate	128.08286	(2E)-pent-2-enedioate	XVOUMQNXTGKGMA-OWOJBTEDSA-L		chebi:36134		kegg	C02214;	;formula	C5H4O4
chebi:6572				L-lupinic acid		3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-L-alanine	3-[N(6)-(4-hydroxyisopentenyl)adeninyl]-L-alanine	(S)-2-Amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoic acid	LJJHXRRUVASJDX-WWQRDVDESA-N	InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+/t9-/m0/s1	3-[N6-(4-Hydroxyisopentenyl)adeninyl]-L-alanine	C\\C(CO)=C/CNc1ncnc2n(C[C@H](N)C(O)=O)cnc12	(S)-2-amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoic acid	Lupinic acid	306.32040	C13H18N6O3		chebi:83822	chebi:30885		beilstein	3596364	6236661;	;cas	67392-79-4;	;kegg	C01513;	;formula	C13H18N6O3
chebi:86967				3-(non-8-en-1-yl)-4-[2-(pyridin-3-yl)ethyl]oxetan-2-one		301.42320	WBHVHPLFRGISDD-UHFFFAOYSA-N	C=CCCCCCCCC1C(CCc2cccnc2)OC1=O	C19H27NO2	InChI=1S/C19H27NO2/c1-2-3-4-5-6-7-8-11-17-18(22-19(17)21)13-12-16-10-9-14-20-15-16/h2,9-10,14-15,17-18H,1,3-8,11-13H2	3-(non-8-en-1-yl)-4-[2-(pyridin-3-yl)ethyl]oxetan-2-one		chebi:49043		formula	C19H27NO2
chebi:86411				cis-1-acetyl-4-(4-\{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy\}phenyl)piperazine				chebi:48339		
chebi:68376				Obovatin		C20H18O4	VYVZELWVPQMZDE-INIZCTEOSA-N	InChI=1S/C20H18O4/c1-20(2)9-8-13-17(24-20)11-15(22)18-14(21)10-16(23-19(13)18)12-6-4-3-5-7-12/h3-9,11,16,22H,10H2,1-2H3/t16-/m0/s1	322.35450	(-)-(2S)-5-Hydroxy-6'',6''-dimethylchromeno-(7,8:2'',3'')-flavanone	CC1(C)Oc2cc(O)c3C(=O)C[C@H](Oc3c2C=C1)c1ccccc1				pmid	21226489;	;formula	C20H18O4
chebi:4395				Demethylbatatasin IV		QNLYZTMYRVYPMN-UHFFFAOYSA-N	230.260	C14H14O3	Oc1cc(O)cc(CCc2ccccc2O)c1	Demethylbatatasin IV	InChI=1S/C14H14O3/c15-12-7-10(8-13(16)9-12)5-6-11-3-1-2-4-14(11)17/h1-4,7-9,15-17H,5-6H2				cas	113276-63-4;	;kegg	C10253;	;knapsack	C00002877;	;formula	C14H14O3
chebi:99088				LSM-10467		C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC	C25H35N3O6	XYLRKRISJMFHFX-QOVBHOHNSA-N	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20-,21+,22+/m1/s1	473.563		chebi:24995		lincs	LSM-10467;	;formula	C25H35N3O6
chebi:48034				cob(III)yrinic acid a,c diamide		C45H61CoN6O12	InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+3/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1	936.93228	[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co++])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O	GZVQKRGLFFEGKE-OKJGWHJPSA-M		chebi:48033		formula	C45H61CoN6O12
chebi:117469				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C25H29N3O5	XVGJFJFVLUTQTK-DPQLKAKJSA-N	451.516	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=N5	InChI=1S/C25H29N3O5/c29-14-22-25-20(11-18(32-22)12-23(30)27-13-17-3-1-2-8-26-17)19-10-16(6-7-21(19)33-25)28-24(31)9-15-4-5-15/h1-3,6-8,10,15,18,20,22,25,29H,4-5,9,11-14H2,(H,27,30)(H,28,31)/t18-,20+,22-,25-/m1/s1				lincs	LSM-28918;	;formula	C25H29N3O5
chebi:50777				etonogestrel		etonogestrel	3-Ketodesogestrel	C22H28O2	Implanon	etonogestrelum	GCKFUYQCUCGESZ-BPIQYHPVSA-N	3-Oxodesogestrel	324.45652	[H][C@]12CCC(=O)C=C1CC[C@@]1([H])[C@]3([H])CC[C@@](O)(C#C)[C@@]3(CC)CC(=C)[C@]21[H]	17alpha-ethynyl-17beta-hydroxy-11-methylidene-18a-homo-estr-4-en-3-one	InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1		chebi:47788	chebi:73477	chebi:47909		beilstein	4237530;	;kegg	D04104;	;formula	C22H28O2;	;drugbank	DB00294;	;cas	54048-10-1;	;patent	US4371529	EP51762
chebi:100332				N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C	C23H35N3O4	IMTXHMNNEPVREU-WHSLLNHNSA-N	417.543	InChI=1S/C23H35N3O4/c1-15-12-25(3)16(2)14-30-20-10-9-18(24-22(27)17-7-6-8-17)11-19(20)23(28)26(4)13-21(15)29-5/h9-11,15-17,21H,6-8,12-14H2,1-5H3,(H,24,27)/t15-,16-,21-/m1/s1		chebi:24995		lincs	LSM-11707;	;formula	C23H35N3O4
chebi:97514				LSM-8893		C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC	C25H35N3O6	YDHXSWOLXDIZHC-CSGCFWLZSA-N	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21-,22-,23+/m0/s1	473.563		chebi:24995		lincs	LSM-8893;	;formula	C25H35N3O6
chebi:92503				N-cyclohexyl-N-methyl-4-[(2-oxo-1H-quinolin-6-yl)oxy]butanamide		342.433	CN(C1CCCCC1)C(=O)CCCOC2=CC3=C(C=C2)NC(=O)C=C3	InChI=1S/C20H26N2O3/c1-22(16-6-3-2-4-7-16)20(24)8-5-13-25-17-10-11-18-15(14-17)9-12-19(23)21-18/h9-12,14,16H,2-8,13H2,1H3,(H,21,23)	C20H26N2O3	UIAYVIIHMORPSJ-UHFFFAOYSA-N				lincs	LSM-2628;	;formula	C20H26N2O3
chebi:35177		chebi:11640	chebi:19752		2-oxohexanoate		2-ketocaproate	XNIHZNNZJHYHLC-UHFFFAOYSA-M	2-Oxohexanoate	129.13390	2-oxocaproate	2-ketohexanoate	2-oxohexanoate	CCCCC(=O)C([O-])=O	C6H9O3	InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1		chebi:35179	chebi:59836		kegg	C00902;	;pmid	16014804	7045091;	;formula	C6H9O3
chebi:89793				DG(20:3(8Z,11Z,14Z)/18:1(11Z)/0:0)		1-Homo-gamma-linolenoyl-2-vaccenoyl-sn-glycerol	Diacylglycerol(20:3w6/18:1w7)	DAG(38:4)	Diacylglycerol	Diglyceride	DG(20:3/18:1)	IXAIQJBVEMECBS-OUKHRYQUSA-N	(2S)-3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	Diacylglycerol(20:3/18:1)	Diacylglycerol(38:4)	DAG(20:3n6/18:1n7)	DG(20:3w6/18:1w7)	1-Homo-g-linolenoyl-2-vaccenoyl-sn-glycerol	DAG(20:3w6/18:1w7)	InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22-23,39,42H,3-10,12,15,18,20-21,24-38H2,1-2H3/b13-11-,16-14-,19-17-,23-22-/t39-/m0/s1	645.009	DG(20:3n6/18:1n7)	DAG(20:3/18:1)	DG(38:4)	C41H72O5	Diacylglycerol(20:3n6/18:1n7)	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])O		chebi:18035		hmdb	HMDB07478;	;pmid	20671299;	;formula	C41H72O5
chebi:9142				silver(1+) sulfadiazinate		silver sulfadiazinate	Flamazine	InChI=1S/C10H9N4O2S.Ag/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;/h1-7H,11H2;/q-1;+1	Silver sulfadiazine	silver sulphadiazine	Sulfadiazine silver salt	357.13700	Silvadene	UEJSSZHHYBHCEL-UHFFFAOYSA-N	[Ag+].Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1	silver(1+) [(4-aminophenyl)sulfonyl](pyrimidin-2-yl)azanide	C10H9AgN4O2S	C10H9N4O2S.Ag				wikipedia	Silver_sulfadiazine;	;beilstein	924042;	;kegg	D00433;	;gmelin	288660;	;formula	C10H9AgN4O2S	C10H9N4O2S.Ag;	;cas	22199-08-2;	;drugbank	DB05245;	;reaxys	924042
chebi:130505				(1S)-2-(cyclopropylmethyl)-N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		C27H30F2N4O3	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)NC5=C(C=C(C=C5)F)F)CC6CC6)CO	ANGGGRIYABJACC-HSZRJFAPSA-N	InChI=1S/C27H30F2N4O3/c1-31-22-10-18(36-2)6-7-19(22)24-25(31)23(12-34)32(11-16-3-4-16)13-27(24)14-33(15-27)26(35)30-21-8-5-17(28)9-20(21)29/h5-10,16,23,34H,3-4,11-15H2,1-2H3,(H,30,35)/t23-/m1/s1	496.550				lincs	LSM-42054;	;formula	C27H30F2N4O3
chebi:130095				(1S,2aR,8bR)-N-(3-fluorophenyl)-1-(hydroxymethyl)-2-[1-oxo-2-(2-pyridinyl)ethyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		C25H23FN4O3	C1[C@H]2[C@H]([C@H](N2C(=O)CC3=CC=CC=N3)CO)C4=CC=CC=C4N1C(=O)NC5=CC(=CC=C5)F	446.474	PJKYSCCIDOXZLC-WMTXJRDZSA-N	InChI=1S/C25H23FN4O3/c26-16-6-5-8-18(12-16)28-25(33)29-14-21-24(19-9-1-2-10-20(19)29)22(15-31)30(21)23(32)13-17-7-3-4-11-27-17/h1-12,21-22,24,31H,13-15H2,(H,28,33)/t21-,22+,24+/m0/s1				lincs	LSM-41645;	;formula	C25H23FN4O3
chebi:78333				3,7-dimethylocta-1,6-dien-3-yl acetate		3,7-dimethylocta-1,6-dien-3-yl acetate	InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3	196.28600	UWKAYLJWKGQEPM-UHFFFAOYSA-N	C12H20O2	CC(C)=CCCC(C)(OC(C)=O)C=C		chebi:47622		formula	C12H20O2
chebi:86893				lignin cw compound-91		364.152203108	InChI=1S/C19H24O7/c1-11(21)12-4-6-14(7-5-12)26-17(10-20)18(22)13-8-15(24-2)19(23)16(9-13)25-3/h4-9,11,17-18,20-23H,10H2,1-3H3	C19H24O7	CC(C1=CC=C(C=C1)OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O)O	QMYORJPSOZAEJK-UHFFFAOYSA-N				formula	C19H24O7
chebi:74413				(13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoA		C49H80N7O17P3S	C28:5(omega-3)-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(13Z,16Z,19Z,22Z,21Z)-octacosa-13,16,19,22,25-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	XGEVUTCMPBIGMN-BNZYNTMKSA-N	13cis,16cis,19cis,22cis,25cis-octacosapentaenoyl-coenzyme A	13cis,16cis,19cis,22cis,25cis-octacosapentaenoyl-CoA	InChI=1S/C49H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,36-38,42-44,48,59-60H,4,7,10,13,16,19-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/b6-5-,9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1	(13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-coenzyme A	1164.18200	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:61910	chebi:51006		formula	C49H80N7O17P3S
chebi:19924				3-(3,4-dichlorophenyl)-1,1-dimethylurea		DCMU	3-(3,4-dichlorophenyl)-1,1-dimethylurea		chebi:23697		formula	
chebi:84303				2-carboxytetracosanoyl-CoA		InChI=1S/C46H82N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(44(58)59)45(60)76-28-27-48-35(54)25-26-49-42(57)39(56)46(2,3)30-69-75(66,67)72-74(64,65)68-29-34-38(71-73(61,62)63)37(55)43(70-34)53-32-52-36-40(47)50-31-51-41(36)53/h31-34,37-39,43,55-56H,4-30H2,1-3H3,(H,48,54)(H,49,57)(H,58,59)(H,64,65)(H,66,67)(H2,47,50,51)(H2,61,62,63)/t33?,34-,37-,38-,39+,43-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-carboxytetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	1162.16500	C46H82N7O19P3S	HFDIRCRWBDBZGJ-YPMIVOHTSA-N	CCCCCCCCCCCCCCCCCCCCCCC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	2-carboxytetracosanoyl-coenzyme A		chebi:84127		formula	C46H82N7O19P3S
chebi:9138				silandrin		(-)-silandrin	(2S)-5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-chromen-4-one	InChI=1S/C25H22O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)33-21-6-12(3-5-18(21)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)32-19/h2-9,19,23,25-29H,10-11H2,1H3/t19-,23+,25+/m0/s1	[H][C@]1(CC(=O)c2c(O)cc(O)cc2O1)c1ccc2O[C@@]([H])([C@@H](CO)Oc2c1)c1ccc(O)c(OC)c1	466.43680	C25H22O9	CRPGUMMYQABYES-DNVKUUNQSA-N		chebi:35618		kegg	C08600;	;hmdb	HMDB33325;	;formula	C25H22O9;	;lipid_maps_instance	LMPK12140414;	;cas	70815-32-6;	;reaxys	4772951;	;knapsack	C00001002;	;pmid	18366865	17402024
chebi:103084				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C	439.548	InChI=1S/C25H33N3O4/c1-17-14-26-18(2)16-32-22-11-10-20(27-24(29)12-19-8-6-5-7-9-19)13-21(22)25(30)28(3)15-23(17)31-4/h5-11,13,17-18,23,26H,12,14-16H2,1-4H3,(H,27,29)/t17-,18+,23-/m1/s1	C25H33N3O4	RIFMDYVXBSMSIP-IEGUWTFLSA-N		chebi:24995		lincs	LSM-14429;	;formula	C25H33N3O4
chebi:48573				adenosylpseudocoenzyme B12		1568.51940	InChI=1S/C58H85N16O14P.C10H12N5O3.Co/c1-26(87-89(84,85)88-47-34(23-75)86-53(46(47)83)74-25-69-52-45(74)51(65)67-24-68-52)22-66-42(82)16-17-55(6)32(18-39(62)79)50-58(9)57(8,21-41(64)81)31(12-15-38(61)78)44(73-58)28(3)49-56(7,20-40(63)80)29(10-13-36(59)76)33(70-49)19-35-54(4,5)30(11-14-37(60)77)43(71-35)27(2)48(55)72-50;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-26,29-32,34,46-47,50,53,75,83H,10-18,20-23H2,1-9H3,(H17,59,60,61,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t26-,29-,30-,31-,32+,34-,46-,47-,50-,53+,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1	[C@@H]1(n2c3c(c(N)ncn3)nc2)O[C@H](C[Co-3]2345N6[C@H]7[C@@]8([N+]2=C([C@H]([C@]8(C)CC(N)=O)CCC(N)=O)C(=C2[N+]3=C([C@H]([C@]2(C)CC(N)=O)CCC(N)=O)C=C2[N+]4=C([C@H](C2(C)C)CCC(N)=O)C(=C6[C@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]2[C@@H](CO)O[C@H](n3c4c(N)ncnc4[n+]5c3)[C@@H]2O)[C@H]7CC(N)=O)C)C)C)[C@@H](O)[C@H]1O	C68H95CoN21O17P	adenosylpseudocoenzyme B12	Coalpha-[alpha-(aden-9-yl)]-Cobeta-adenosylcobamide	FPJHYSJJUNINIK-CVGPNTAPSA-L	(Ade)Ado-Cba		chebi:48572		beilstein	9382442;	;formula	C68H95CoN21O17P
chebi:66772				Pomolic acid		3-beta,19alpha-Dihydroxy-urs-12-en-28-oic acid	[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C	InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1	ZZTYPLSBNNGEIS-OPAXANQDSA-N	C30H48O4	472.69970	(3beta)-3,19-Dihydroxyurs-12-en-28-oic acid				pmid	18260049	4421158	16595930	9748372;	;formula	C30H48O4
chebi:88631				beta-Clovene		beta-clovene	204.352	NRJSJVYGFMVJAR-UHFFFAOYSA-N	InChI=1S/C15H24/c1-10-6-5-7-15(4)11(10)8-12-13(15)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3	1,1,2b-trimethyl-6-methylidene-decahydro-1H-cyclobuta[a]indene	C=C1CCCC2(C)C1CC3C2CC3(C)C	C15H24	b-Clovene				hmdb	HMDB61840;	;pmid	24421258;	;formula	C15H24
chebi:110205				LSM-21654		CJDRUOGAGYHKKD-FYGXBCQKSA-N	326.433	CC[C@@H]1[C@H](N2[C@H]3C[C@@]45[C@H](C2CC1C3C4O)N(C6=CC=CC=C56)C)O	C20H26N2O2	InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11?,14?,15-,16?,17-,18?,19+,20+/m0/s1				lincs	LSM-21654;	;formula	C20H26N2O2
chebi:91960				LSM-1910		C1CCN2CC3CC([C@@H]2C1)CN4C3CCCC4=O	InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11?,12?,13-,14?/m0/s1	248.364	C15H24N2O	JYIJIIVLEOETIQ-RFPFOJJUSA-N				lincs	LSM-1910;	;formula	C15H24N2O
chebi:125265				3-(3-methylphenyl)-2-(3-methylphenyl)imino-4-thiazolidinone		InChI=1S/C17H16N2OS/c1-12-5-3-7-14(9-12)18-17-19(16(20)11-21-17)15-8-4-6-13(2)10-15/h3-10H,11H2,1-2H3	C17H16N2OS	296.388	DJFUIYLGWKSTLM-UHFFFAOYSA-N	CC1=CC(=CC=C1)N=C2N(C(=O)CS2)C3=CC=CC(=C3)C				lincs	LSM-36735;	;formula	C17H16N2OS
chebi:128200				4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4,4,4-trifluoro-1-oxobutyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C30H43F6N3O6	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	655.670	VVKQUOIOXTWGEY-FBROZUCGSA-N	InChI=1S/C30H43F6N3O6/c1-19-16-39(20(2)18-40)28(43)23-15-22(37-26(41)10-12-29(31,32)33)8-9-24(23)45-21(3)7-5-6-14-44-25(19)17-38(4)27(42)11-13-30(34,35)36/h8-9,15,19-21,25,40H,5-7,10-14,16-18H2,1-4H3,(H,37,41)/t19-,20+,21-,25-/m1/s1		chebi:24995		lincs	LSM-39755;	;formula	C30H43F6N3O6
chebi:128674				1-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		580.759	InChI=1S/C33H48N4O5/c1-23-19-37(24(2)22-38)32(39)29-18-28(35-33(40)34-27-11-6-5-7-12-27)15-16-30(29)42-25(3)10-8-9-17-41-31(23)21-36(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,38H,8-10,13-14,17,19-22H2,1-4H3,(H2,34,35,40)/t23-,24-,25-,31+/m1/s1	WSGOBIVUANXEAU-BHUVWSLTSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4	C33H48N4O5		chebi:24995		lincs	LSM-40228;	;formula	C33H48N4O5
chebi:70114				cornusalterin F		CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C=CC(=O)[C@]4(C)[C@H]3CC[C@@]12C	(13alpha,14beta,17alpha,20S)-lanosta-2,7-dien-1-one	InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23-12-13-25-27(4,5)17-16-26(31)30(25,8)24(23)15-19-28(22,29)6/h12,16-17,20-22,24-25H,9-11,13-15,18-19H2,1-8H3/t21-,22-,24-,25-,28-,29+,30+/m0/s1	424.70150	C30H48O	SRZGQWOHBSWCAT-RIZYFFEQSA-N		chebi:51689	chebi:36130		pmid	21182258;	;formula	C30H48O;	;reaxys	21220896
chebi:28317		chebi:19964	chebi:1453		3-aminobutyryl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-aminobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	852.63992	3-aminobutanoyl-coenzyme A	3-aminobutyryl-coenzyme A	3-Aminobutanoyl-CoA	CC(N)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	CCSDHAPTHIKZLY-RMNRSTNRSA-N	InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t13?,14-,18-,19-,20+,24-/m1/s1	C25H43N8O17P3S	3-aminobutyryl-CoA		chebi:22500		kegg	C05117;	;pmid	17166837	7410315;	;formula	C25H43N8O17P3S
chebi:16850		chebi:11154	chebi:502	chebi:20207		1,2-dihydro-alpha-santonin		(+)-1,2-dihydro-alpha-santonin	(+)-dihydro-alpha-santonin	[H][C@@]12CC[C@@]3(C)CCC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@H]2C	TYHGCPJCCQBRMP-BOCCBSBMSA-N	C15H20O3	(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,6,7,9b-hexahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione	248.31750	dihydrosantonin	InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3/t8-,10-,13-,15-/m0/s1	1,2-Dihydro-alpha-santonin	1,2-Dihydrosantonin				beilstein	87783;	;kegg	C02771;	;formula	C15H20O3;	;lipid_maps_instance	LMPR0103190002;	;cas	18409-93-3;	;reaxys	87738;	;pmid	3690421	10783981
chebi:85101		chebi:58036		trans,trans-2,4-dienoyl-CoA(4-)		(2E,4E)-dienoyl-CoA	C26H35N7O17P3SR	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C=C\\[*]	trans,trans-2,3,4,5-tetradehydroacyl-CoA anion	trans,trans-2,3,4,5-tetradehydroacyl-CoA anions	trans,trans-2,3,4,5-tetradehydroacyl-CoA tetraanion	trans,trans-2,3,4,5-tetradehydroacyl-CoA tetraanions		chebi:58856		formula	C26H35N7O17P3SR
chebi:64706				decarboxytiaprofenic acid		InChI=1S/C13H12OS/c1-2-11-8-9-12(15-11)13(14)10-6-4-3-5-7-10/h3-9H,2H2,1H3	216.29900	5-ethyl-2-benzoylthiophene	C13H12OS	KRUFIFKRFHMKHL-UHFFFAOYSA-N	CCc1ccc(s1)C(=O)c1ccccc1	(5-ethyl-2-thienyl)(phenyl)methanone		chebi:76224		reaxys	151561;	;formula	C13H12OS;	;pmid	7870764	20650119	11332030	9337613	11712905	11195850
chebi:60776				(2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid		ZCQHFRFEJXRZDF-BMADBYGRSA-N	718.79420	3-[(1Z,6Z,12Z,17Z,23R,24S)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-9-yl]propanoic acid	InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38,43,45H,1,11-12,14-15H2,2-8H3,(H,46,47)/b31-16-,33-18-,34-17-,35-19-/t38-,41+/m1/s1	COC(=O)CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(C=C)c4C)C1=CC=C([C@H](C(=O)OC)[C@]31C)C(=O)OC	(4R,4aS)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid 9-methyl ester	C41H42N4O8	(2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid		chebi:25248	chebi:33575		formula	C41H42N4O8
chebi:71568				(25S)-dafachronate		415.62850	VJABJEQGFJMMDO-SVXMJBLUSA-M	(5alpha,25S)-3-oxocholestan-26-oate	[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC[C@H](C)C([O-])=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2	C27H43O3	InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h17-19,21-24H,5-16H2,1-4H3,(H,29,30)/p-1/t17-,18+,19+,21+,22-,23+,24+,26+,27-/m1/s1		chebi:50160		pmid	19005586;	;formula	C27H43O3
chebi:68649				pentalenate		(1R,3aR,5aS,6R,8aS)-6-hydroxy-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylate	pentalenate	WBLTVUMJMJIOGQ-YCGCYHNXSA-M	249.32540	InChI=1S/C15H22O3/c1-8-4-5-10-9(13(17)18)6-11-12(16)14(2,3)7-15(8,10)11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/p-1/t8-,10+,11-,12-,15+/m1/s1	C15H21O3	[H][C@@]12CC[C@@H](C)[C@@]11CC(C)(C)[C@H](O)[C@@]1([H])C=C2C([O-])=O		chebi:36059		metacyc	CPDMETA-13643;	;formula	C15H21O3;	;pmid	21081950
chebi:68580				beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc		beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosamine	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta	InChI=1S/C40H68N2O29/c1-9-19(49)23(53)26(56)37(61-9)67-30-15(7-45)63-35(60)17(41-11(3)47)32(30)69-40-29(59)34(22(52)14(6-44)65-40)71-36-18(42-12(4)48)33(70-39-28(58)25(55)21(51)13(5-43)64-39)31(16(8-46)66-36)68-38-27(57)24(54)20(50)10(2)62-38/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/t9-,10-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-,37-,38-,39-,40-/m0/s1	Galb1-3(Fuca1-4)GlcNAcb1-3Galb1-3(Fuca1-4)GlcNAcb	alpha-L-fucosyl-(1->4)-[alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosamine	6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	ZJHLTOHNWJIRQK-FFTXTBMESA-N	beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc	1040.96390	C40H68N2O29				pmid	19443021	25568069;	;formula	C40H68N2O29
chebi:15609		chebi:7094	chebi:10873	chebi:12535		N-(aminomethyl)urea		89.09660	1-(aminomethyl)urea	N-(aminomethyl)urea	NCNC(N)=O	N-(Aminomethyl)urea	InChI=1S/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)	C2H7N3O	CKLDBLDTILPFHV-UHFFFAOYSA-N				kegg	C06383;	;formula	C2H7N3O
chebi:47250				BALHIMYCIN		[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])c4c([H])c([H])c(Oc5c([H])c3c([H])c(Oc3c([H])c([H])c(c([H])c3Cl)[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])C(O[H])(O[H])[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])c5O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c(Cl)c4[H])C([H])([H])C(=O)N([H])[H])c2c([H])c([H])c(O[H])c(c2[H])-c2c(O[H])c([H])c(O[H])c([H])c12	C66H75Cl2N9O25	BALHIMYCIN	(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,6S)-4-amino-5,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2~3,6~.2~14,17~.1~8,12~.1~29,33~.0~10,25~.0~34,39~]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (non-preferred name)	1465.25276	InChI=1S/C66H75Cl2N9O25/c1-23(2)12-34(71-5)57(87)76-49-51(83)26-7-10-38(32(67)14-26)98-40-16-28-17-41(56(40)102-64-54(86)53(85)52(84)42(22-78)100-64)99-39-11-8-27(15-33(39)68)55(101-44-21-65(4,70)66(95,96)24(3)97-44)50-62(92)75-48(63(93)94)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(59(89)77-50)74-60(90)47(28)73-58(88)35(20-43(69)82)72-61(49)91/h6-11,13-19,23-24,34-35,42,44,46-55,64,71,78-81,83-86,95-96H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,91)(H,73,88)(H,74,90)(H,75,92)(H,76,87)(H,77,89)(H,93,94)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+,55+,64-,65-/m0/s1	WGNYATXHHZVWKP-QRTFSVDQSA-N				cas	140932-79-2;	;pdbechem	BMY;	;kegg	C15711;	;knapsack	C00016943;	;formula	C66H75Cl2N9O25
chebi:79212				poly(6-aminohexanoic acid)		(C6H11NO)nH2O	0.0				formula	(C6H11NO)nH2O
chebi:96732				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-2-phenylacetamide		C24H35N5O4	MESWQEBVROHANN-XQBPLPMBSA-N	InChI=1S/C24H35N5O4/c1-18-14-28(19(2)16-30)23(31)10-7-11-29-21(13-25-26-29)17-33-22(18)15-27(3)24(32)12-20-8-5-4-6-9-20/h4-6,8-9,13,18-19,22,30H,7,10-12,14-17H2,1-3H3/t18-,19+,22-/m1/s1	457.567	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CC3=CC=CC=C3)[C@@H](C)CO		chebi:24995		lincs	LSM-8111;	;formula	C24H35N5O4
chebi:11851				3-methyl-2-oxobutanoate		3-methyl-2-oxobutanoate	CC(C)C(=O)C([O-])=O	115.10730	2-Oxoisovalerate	C5H7O3	InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/p-1	2-Oxoisopentanoate	3-methyl-2-oxobutyrate	2-Oxo-3-methylbutanoate	alpha-keto-isovalerate	QHKABHOOEWYVLI-UHFFFAOYSA-M		chebi:58955	chebi:35179	chebi:59836		pmid	9748245;	;kegg	C00141;	;metacyc	2-KETO-ISOVALERATE;	;formula	C5H7O3;	;reaxys	3661467
chebi:35006				Tetracycline hydrochloride		Tetracycline hydrochloride	C22H24N2O8.HCl				cas	64-75-5;	;kegg	D02122;	;formula	C22H24N2O8.HCl
chebi:29152		chebi:6208	chebi:13096		Cys-tRNA(Cys)		C18H26N6O11PSR(C5H8O6PR)n	L-Cysteinyl-tRNA(Cys)	Cys-tRNA(Cys)		chebi:2651		kegg	C03125;	;formula	C18H26N6O11PSR(C5H8O6PR)n
chebi:110562				2-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C27H37N3O5/c1-19-14-30(15-21-9-7-6-8-10-21)20(2)17-35-24-13-22(28-26(31)18-33-4)11-12-23(24)27(32)29(3)16-25(19)34-5/h6-13,19-20,25H,14-18H2,1-5H3,(H,28,31)/t19-,20-,25+/m0/s1	483.601	C27H37N3O5	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3	RZEAXGTWPWCQSI-ZYLNGJIFSA-N		chebi:24995		lincs	LSM-22007;	;formula	C27H37N3O5
chebi:107636				7-methoxy-1-benzopyran-4-one		InChI=1S/C10H8O3/c1-12-7-2-3-8-9(11)4-5-13-10(8)6-7/h2-6H,1H3	C10H8O3	ZIPLCYUNFCYCCT-UHFFFAOYSA-N	COC1=CC2=C(C=C1)C(=O)C=CO2	176.169				lincs	LSM-18996;	;formula	C10H8O3
chebi:116577				4-tert-butyl-2-[(5-nitro-2-pyridinyl)thio]thiazole		CC(C)(C)C1=CSC(=N1)SC2=NC=C(C=C2)[N+](=O)[O-]	YQONGZXLMRKZNG-UHFFFAOYSA-N	InChI=1S/C12H13N3O2S2/c1-12(2,3)9-7-18-11(14-9)19-10-5-4-8(6-13-10)15(16)17/h4-7H,1-3H3	295.383	C12H13N3O2S2		chebi:35683		lincs	LSM-28032;	;formula	C12H13N3O2S2
chebi:118031				4-chloro-N-[(2R,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		C1CCC(C1)(C2=CN(N=N2)CC[C@H]3CC[C@@H]([C@@H](O3)CO)NS(=O)(=O)C4=CC=C(C=C4)Cl)O	SNSIFAOUIDJYAO-NEWSRXKRSA-N	484.999	C21H29ClN4O5S	InChI=1S/C21H29ClN4O5S/c22-15-3-6-17(7-4-15)32(29,30)24-18-8-5-16(31-19(18)14-27)9-12-26-13-20(23-25-26)21(28)10-1-2-11-21/h3-4,6-7,13,16,18-19,24,27-28H,1-2,5,8-12,14H2/t16-,18+,19+/m1/s1				lincs	LSM-29480;	;formula	C21H29ClN4O5S
chebi:60050				estrone 3-sulfate(1-)		349.42100	estrone 3-sulfate	C18H21O5S	17-oxoestra-1,3,5(10)-trien-3-yl sulfate	estrone 3-sulfate anion	JKKFKPJIXZFSSB-CBZIJGRNSA-M	InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/t14-,15-,16+,18+/m1/s1	[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS([O-])(=O)=O)ccc21		chebi:59696		formula	C18H21O5S
chebi:101704				2-[(3R,6aS,8S,10aS)-1-[(3,5-dichlorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide		C21H28Cl2N2O6	InChI=1S/C21H28Cl2N2O6/c1-29-5-4-24-20(27)9-17-2-3-18-19(31-17)12-30-11-16(26)10-25(18)21(28)13-6-14(22)8-15(23)7-13/h6-8,16-19,26H,2-5,9-12H2,1H3,(H,24,27)/t16-,17+,18+,19-/m1/s1	COCCNC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2C(=O)C3=CC(=CC(=C3)Cl)Cl)O	475.364	GXFSXISHSMAVNQ-YDZRNGNQSA-N				lincs	LSM-13067;	;formula	C21H28Cl2N2O6
chebi:65889				eurysterol B		[Na+].[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]34CC[C@@H](C[C@]3(O)[C@H](O)C[C@@]21OC4)OS([O-])(=O)=O)[C@H](C)\\C=C\\CC(C)C	OZULCLLLPIEFBL-FUPZROSBSA-M	sodium (22E)-5alpha-cholest-22-en-8,19-epoxy-3beta,5,6beta-triol-3-sulphate	sodium(3beta,5alpha,6beta,22E)-5,6-dihydroxy-8,19-epoxycholest-22-en-3-yl sulfate	C27H43NaO7S	534.68100	InChI=1S/C27H44O7S.Na/c1-17(2)6-5-7-18(3)20-8-9-21-24(20,4)12-11-22-25-13-10-19(34-35(30,31)32)14-27(25,29)23(28)15-26(21,22)33-16-25;/h5,7,17-23,28-29H,6,8-16H2,1-4H3,(H,30,31,32);/q;+1/p-1/b7-5+;/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27+;/m1./s1				pmid	17378608;	;formula	C27H43NaO7S;	;reaxys	11166279
chebi:109805				5-[[(2-methylanilino)-sulfanylidenemethyl]amino]-1H-pyrazole-4-carboxylic acid methyl ester		290.342	InChI=1S/C13H14N4O2S/c1-8-5-3-4-6-10(8)15-13(20)16-11-9(7-14-17-11)12(18)19-2/h3-7H,1-2H3,(H3,14,15,16,17,20)	C13H14N4O2S	LTSKUXQBYQHKHB-UHFFFAOYSA-N	CC1=CC=CC=C1NC(=S)NC2=C(C=NN2)C(=O)OC				lincs	LSM-21233;	;formula	C13H14N4O2S
chebi:125192				(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-(phenylmethyl)-5H-oxazole-4-carboxamide		QXLFBUYYHPSKGL-VBTAUBHQSA-N	C1=CC=C(C=C1)CNC(=O)[C@@]2([C@@H](OC(=N2)C3=CC=C(C=C3)OCCCO)C4=CC=CC=C4)CC5=CC=CC=C5CN=[N+]=[N-]	C34H33N5O4	InChI=1S/C34H33N5O4/c35-39-37-24-29-15-8-7-14-28(29)22-34(33(41)36-23-25-10-3-1-4-11-25)31(26-12-5-2-6-13-26)43-32(38-34)27-16-18-30(19-17-27)42-21-9-20-40/h1-8,10-19,31,40H,9,20-24H2,(H,36,41)/t31-,34-/m0/s1	575.658				lincs	LSM-36658;	;formula	C34H33N5O4
chebi:97748				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-5-(2-morpholin-4-ylacetyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C27H40N4O6/c1-18-14-31(25(32)16-30-9-11-36-12-10-30)19(2)17-37-23-8-7-21(28-26(33)20-5-6-20)13-22(23)27(34)29(3)15-24(18)35-4/h7-8,13,18-20,24H,5-6,9-12,14-17H2,1-4H3,(H,28,33)/t18-,19+,24+/m1/s1	C27H40N4O6	UGPRBZOFAYTTOL-IMWIBFENSA-N	516.631	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN4CCOCC4		chebi:24995		lincs	LSM-9127;	;formula	C27H40N4O6
chebi:64789				3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate		[H]C(C(=O)C([O-])=O)=C1CCC(O)C=C1	C9H9O4	3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate	3-(4-hydroxycyclohex-2-en-1-ylidene)-2-oxopropanoate	3-(4-hydroxycyclohex-2-enylidene)pyruvate(1-)	MPMDLNLJFJLITQ-UHFFFAOYSA-M	InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,5,7,10H,2,4H2,(H,12,13)/p-1	181.16540	3-(4-hydroxycyclohex-2-enylidene)-2-oxopropanoate		chebi:35179		metacyc	CPD8J2-5;	;formula	C9H9O4
chebi:99891				N-[(2S,3R,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]propanamide		352.401	C18H25FN2O4	BYMJCSXXYVSKMN-FVQBIDKESA-N	InChI=1S/C18H25FN2O4/c1-2-17(23)21-15-8-7-13(25-16(15)11-22)9-18(24)20-10-12-5-3-4-6-14(12)19/h3-6,13,15-16,22H,2,7-11H2,1H3,(H,20,24)(H,21,23)/t13-,15-,16-/m1/s1	CCC(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CC(=O)NCC2=CC=CC=C2F				lincs	LSM-11270;	;formula	C18H25FN2O4
chebi:117493				2-[(1S,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C1CC1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5	472.556	UITZQDWRSZBATF-ZDUIBRFZSA-N	C24H28N2O6S	InChI=1S/C24H28N2O6S/c27-14-22-24-20(11-17(31-22)12-23(28)25-13-15-6-7-15)19-10-16(8-9-21(19)32-24)26-33(29,30)18-4-2-1-3-5-18/h1-5,8-10,15,17,20,22,24,26-27H,6-7,11-14H2,(H,25,28)/t17-,20+,22-,24-/m0/s1		chebi:35358		lincs	LSM-28942;	;formula	C24H28N2O6S
chebi:113288				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(3-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=CC=C3)OC)[C@@H](C)CO	459.583	C24H37N5O4	GEARZFJDEYGDIT-MSYCTHLASA-N	InChI=1S/C24H37N5O4/c1-18-13-28(19(2)16-30)24(31)9-6-10-29-21(12-25-26-29)17-33-23(18)15-27(3)14-20-7-5-8-22(11-20)32-4/h5,7-8,11-12,18-19,23,30H,6,9-10,13-17H2,1-4H3/t18-,19+,23+/m1/s1		chebi:24995		lincs	LSM-24699;	;formula	C24H37N5O4
chebi:546840				4-nitrophenyl-alpha-D-galactoside		IFBHRQDFSNCLOZ-IIRVCBMXSA-N	1-O-(4-nitrophenyl)-alpha-D-galactose	1-O-(p-nitrophenyl)-alpha-D-galactose	1-O-(4-nitrophenyl)-alpha-D-galactopyranose	p-nitrophenyl-alpha-D-galactopyranoside	p-Nitrophenyl alpha-D-galactopyranoside	C12H15NO8	1-O-(p-nitrophenyl)-alpha-D-galactopyranose	p-nitrophenyl-alpha-D-galactoside	InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12+/m1/s1	4-nitrophenyl-alpha-D-galactopyranoside	OC[C@H]1O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O	301.24940		chebi:46953		beilstein	92214;	;cas	7493-95-0;	;pmid	19913595;	;formula	C12H15NO8
chebi:81010				CDP-4-dehydro-3,6-dideoxy-D-glucose epimer		InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,8+,9+,11+,12+,13+,14+/m0/s1	531.30230	DATWFRMXXZBEPM-SGLIKCFUSA-N	C15H23N3O14P2	C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O				kegg	C17326;	;formula	C15H23N3O14P2
chebi:96741				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid (4-methylphenyl) ester		473.566	C24H35N5O5	VOGIWUFDXLFNKS-DXIQSLLYSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)N=N2)[C@@H](C)CO	InChI=1S/C24H35N5O5/c1-17-7-9-21(10-8-17)34-24(32)27(4)14-22-18(2)12-29(19(3)15-30)23(31)6-5-11-28-13-20(16-33-22)25-26-28/h7-10,13,18-19,22,30H,5-6,11-12,14-16H2,1-4H3/t18-,19+,22+/m1/s1		chebi:24995		lincs	LSM-8120;	;formula	C24H35N5O5
chebi:76664				(2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA		C55H90N7O17P3S	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1246.32600	InChI=1S/C55H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,34-35,42-44,48-50,54,65-66H,4,7,10,13,16,19-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/b6-5-,9-8-,12-11-,15-14-,18-17-,35-34+/t44-,48-,49-,50+,54-/m1/s1	(2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-coenzyme A	NPZZFOOSWPVLIC-AJNZEXSOSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-2,19,22,25,28,31-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:61910	chebi:51006		formula	C55H90N7O17P3S
chebi:32366				margarate		heptadecanoate	margarinate	CCCCCCCCCCCCCCCCC([O-])=O	(17:0)	CH3-[CH2]15-COO(-)	n-heptadecoate	KEMQGTRYUADPNZ-UHFFFAOYSA-M	heptadecanoate anion	margaroate	n-heptadecanoate	InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)/p-1	269.44272	C17H33O2	n-heptadecylate		chebi:58954	chebi:78124	chebi:57560		gmelin	386661;	;formula	C17H33O2;	;metacyc	CPD-7830
chebi:105025				5-[(4-chlorophenyl)methylamino]-6-methyl-2H-1,2,4-triazin-3-one		InChI=1S/C11H11ClN4O/c1-7-10(14-11(17)16-15-7)13-6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H2,13,14,16,17)	CC1=NNC(=O)N=C1NCC2=CC=C(C=C2)Cl	250.685	C11H11ClN4O	LXHRVYBKTPIEMY-UHFFFAOYSA-N		chebi:18000		lincs	LSM-16388;	;formula	C11H11ClN4O
chebi:26127				phytylnaphthoquinone		phytylnaphthoquinones		chebi:25481		
chebi:106819				1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CNC	InChI=1S/C33H44N4O5/c1-22-20-37(23(2)21-38)32(39)28-18-26(35-33(40)36-29-14-9-12-25-11-5-6-13-27(25)29)15-16-30(28)42-24(3)10-7-8-17-41-31(22)19-34-4/h5-6,9,11-16,18,22-24,31,34,38H,7-8,10,17,19-21H2,1-4H3,(H2,35,36,40)/t22-,23-,24+,31+/m0/s1	576.728	DSXVWRRZDLHRDJ-UBWFJNMSSA-N	C33H44N4O5		chebi:24995		lincs	LSM-18174;	;formula	C33H44N4O5
chebi:58166				CDP-4-dehydro-6-deoxy-D-glucose(2-)		CDP-4-dehydro-6-deoxy-D-glucose	545.28590	C15H21N3O15P2	cytidine 5'-[3-(6-deoxy-D-xylo-hexopyranosyl-4-ulose) diphosphate]	C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)[C@@H](O)C1=O	PUBYMNIINUUJLL-JOCQNMFKSA-L	InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/p-2/t5-,6-,9-,10+,11-,12-,13-,14?/m1/s1	CDP-4-dehydro-6-deoxy-D-glucose dianion				formula	C15H21N3O15P2
chebi:3750				clofibrate		clofibrato	clofibratum	ethyl 2-(4-chlorophenoxy)-2-methylpropanoate	alpha-(p-Chlorophenoxy)isobutyric acid, ethyl ester	Ethyl 2-(p-chlorophenoxy)isobutyrate	2-(p-Chlorophenoxy)-2-methylpropionic acid ethyl ester	Lipofacton	2-(4-Chlorophenoxy)-2-methylpropanoic acid ethyl ester	ELPI	CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1	Clofibrate	Liprin	Ethyl chlorophenoxyisobutyrate	Ethyl clofibrate	C12H15ClO3	InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3	EPIB	alpha-p-Chlorophenoxyisobutyryl ethyl ester	KNHUKKLJHYUCFP-UHFFFAOYSA-N	242.69900	Atromid-S	clofibrate		chebi:35618	chebi:23990		wikipedia	Clofibrate;	;beilstein	1913459;	;lincs	LSM-2996;	;kegg	C06916	D00279;	;formula	C12H15ClO3;	;drugbank	DB00636;	;cas	637-07-0;	;patent	GB860303	US3262850
chebi:93573				2-cyano-N-[4-[[4-[[2-cyano-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(3,4-dihydroxyphenyl)-2-propenamide		VEPQEAOWDILSHB-UHFFFAOYSA-N	C33H36N4O6	584.663	InChI=1S/C33H36N4O6/c34-18-24(14-22-5-11-28(38)30(40)16-22)32(42)36-26-7-1-20(2-8-26)13-21-3-9-27(10-4-21)37-33(43)25(19-35)15-23-6-12-29(39)31(41)17-23/h5-6,11-12,14-17,20-21,26-27,38-41H,1-4,7-10,13H2,(H,36,42)(H,37,43)	C1CC(CCC1CC2CCC(CC2)NC(=O)C(=CC3=CC(=C(C=C3)O)O)C#N)NC(=O)C(=CC4=CC(=C(C=C4)O)O)C#N		chebi:24689		lincs	LSM-4016;	;formula	C33H36N4O6
chebi:85446				O-dodecenoyl-L-carnitine		O-dodecenoyl-(R)-carnitines	O-dodecenoyl-L-carnitines	O-dodecenoyl-(R)-carnitine	C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O	C19H35NO4	341.4855		chebi:75659		formula	C19H35NO4
chebi:85510				7-hydroxylauric acid		7-hydroxydodecanoic acid	BNWKMHUFFKDAMV-UHFFFAOYSA-N	C12H24O3	7-hydroxy-dodecanoic acid	InChI=1S/C12H24O3/c1-2-3-5-8-11(13)9-6-4-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)	216.31720	CCCCCC(O)CCCCCC(O)=O		chebi:24654	chebi:59554		lipid_maps_instance	LMFA01050166;	;metacyc	CPD-17637;	;formula	C12H24O3;	;reaxys	6767331
chebi:105551				4-(5-methyl-2-furanyl)-2-[[1-oxo-2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino]-3-thiophenecarboxylic acid ethyl ester		392.455	CCOC(=O)C1=C(SC=C1C2=CC=C(O2)C)NC(=O)CSC3=NC=NN3	UXRAFCINHRVTJE-UHFFFAOYSA-N	C16H16N4O4S2	InChI=1S/C16H16N4O4S2/c1-3-23-15(22)13-10(11-5-4-9(2)24-11)6-25-14(13)19-12(21)7-26-16-17-8-18-20-16/h4-6,8H,3,7H2,1-2H3,(H,19,21)(H,17,18,20)		chebi:48436		lincs	LSM-16914;	;formula	C16H16N4O4S2
chebi:83121				decyl hydrogen sulfate		InChI=1S/C10H22O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2-10H2,1H3,(H,11,12,13)	238.34400	C10H22O4S	decyl hydrogen sulfate	CCCCCCCCCCOS(O)(=O)=O	CSMFSDCPJHNZRY-UHFFFAOYSA-N		chebi:29281		formula	C10H22O4S
chebi:99695				N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-benzodioxole-5-carboxamide		OHHWUSSTVAUIQP-MFSJNOQSSA-N	InChI=1S/C27H31N3O7/c1-3-10-28-25(31)13-18-6-7-20-24(37-18)14-34-21-9-5-17(12-19(21)27(33)30(20)2)29-26(32)16-4-8-22-23(11-16)36-15-35-22/h4-5,8-9,11-12,18,20,24H,3,6-7,10,13-15H2,1-2H3,(H,28,31)(H,29,32)/t18-,20+,24+/m0/s1	509.552	C27H31N3O7	CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5)C(=O)N2C				lincs	LSM-11074;	;formula	C27H31N3O7
chebi:32993				uranium(2+)		InChI=1S/U/q+2	uranium(2+) ion	APTCBRLTBRHWIW-UHFFFAOYSA-N	238.02890	[U++]	U	uranium(II) cation	U(2+)	uranium(2+)		chebi:33500		gmelin	203187;	;formula	U
chebi:49851		chebi:49850	chebi:37244		tricarbonyl(1,10-phenanthroline)rhenium(1+)		(1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I)	tricarbonyl(1,10-phenanthroline)rhenium(1+)	C15H8N2O3Re	InChI=1S/C12H8N2.3CO.Re/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-2;/h1-8H;;;;/q;;;;+1	450.44270	tricarbonyl(1,10-phenanthroline)rhenium(I)	[O]#C[Re+]1(C#[O])(C#[O])[N]2=CC=Cc3ccc4C=CC=[N]1c4c23	XCPVAMYUZCTTHM-UHFFFAOYSA-N				drugbank	DB04100;	;pdbechem	REP;	;gmelin	153670;	;formula	C15H8N2O3Re	450.44270
chebi:102649				2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[[(3-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide		C28H29N3O5	InChI=1S/C28H29N3O5/c1-35-23-9-5-8-22(16-23)30-28(34)31-25-15-14-24(36-26(25)18-32)17-27(33)29-21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-16,24-26,32H,17-18H2,1H3,(H,29,33)(H2,30,31,34)/t24-,25+,26+/m1/s1	487.548	COC1=CC=CC(=C1)NC(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	HIZAXMBYTZOIAT-ZNZIZOMTSA-N				lincs	LSM-13996;	;formula	C28H29N3O5
chebi:82172				Butenachlor		HZDIJTXDRLNTIS-QPJJXVBHSA-N	InChI=1S/C17H24ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h4,7-10H,5-6,11-13H2,1-3H3/b7-4+	C17H24ClNO2	CCc1cccc(CC)c1N(COC\\C=C\\C)C(=O)CCl	309.83100		chebi:13248		cas	87310-56-3;	;kegg	C19045;	;formula	C17H24ClNO2
chebi:125319				N-hydroxy-1-cyclopentenecarboxamide		RYYGSXXWQSXKRP-UHFFFAOYSA-N	C6H9NO2	C1CC=C(C1)C(=O)NO	127.141	InChI=1S/C6H9NO2/c8-6(7-9)5-3-1-2-4-5/h3,9H,1-2,4H2,(H,7,8)				lincs	LSM-36791;	;formula	C6H9NO2
chebi:129874				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide		InChI=1S/C26H39N3O6S2/c1-18-16-29(19(2)17-30)26(31)22-14-21(28-37(32,33)25-9-7-13-36-25)10-11-23(22)35-20(3)8-5-6-12-34-24(18)15-27-4/h7,9-11,13-14,18-20,24,27-28,30H,5-6,8,12,15-17H2,1-4H3/t18-,19+,20+,24+/m1/s1	553.738	HTMJKWITGYZJOG-XUJKJYMVSA-N	C26H39N3O6S2	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-41425;	;formula	C26H39N3O6S2
chebi:115875				4-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C	C26H35N3O5	InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-13-20(27-25(30)19-7-10-21(32-5)11-8-19)9-12-22(23)26(31)29(4)15-24(17)33-6/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18-,24-/m1/s1	WNEVNPYHFIROBB-QZTZHPFYSA-N	469.574		chebi:24995		lincs	LSM-27332;	;formula	C26H35N3O5
chebi:28762		chebi:2221	chebi:20688		1D-6-O-methyl-myo-inositol		1D-6-O-Methyl-myo-inositol	C7H14O6	6-O-Methyl-myo-inositol	CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1	DSCFFEYYQKSRSV-HYBKHIPXSA-N	194.18246	(1R,2R,3R,4R,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol				kegg	C06353;	;reaxys	3117816;	;formula	C7H14O6
chebi:131065				(6S,7S,8S)-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C29H25FN2O4/c1-36-24-14-6-20(7-15-24)3-2-19-4-8-21(9-5-19)28-25-16-31(17-27(34)32(25)26(28)18-33)29(35)22-10-12-23(30)13-11-22/h4-15,25-26,28,33H,16-18H2,1H3/t25-,26-,28+/m1/s1	484.519	COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F	UHEZHVIWXIFSSE-GTNKKZTPSA-N	C29H25FN2O4				lincs	LSM-42613;	;formula	C29H25FN2O4
chebi:96875				(8R,9S)-9-[(dimethylamino)methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		PFQPPSPXSKCUPO-IIAWOOMASA-N	InChI=1S/C17H31N5O3/c1-13-9-21(14(2)11-23)17(24)6-5-7-22-15(8-18-19-22)12-25-16(13)10-20(3)4/h8,13-14,16,23H,5-7,9-12H2,1-4H3/t13-,14-,16-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C)[C@H](C)CO	353.460	C17H31N5O3		chebi:24995		lincs	LSM-8254;	;formula	C17H31N5O3
chebi:116679				2-(1H-benzimidazol-2-ylthio)-1-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)ethanone		325.430	CC1=CC(=C(N1CC=C)C)C(=O)CSC2=NC3=CC=CC=C3N2	QQWLRTCPDKLDOE-UHFFFAOYSA-N	InChI=1S/C18H19N3OS/c1-4-9-21-12(2)10-14(13(21)3)17(22)11-23-18-19-15-7-5-6-8-16(15)20-18/h4-8,10H,1,9,11H2,2-3H3,(H,19,20)	C18H19N3OS				lincs	LSM-28134;	;formula	C18H19N3OS
chebi:93515				N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,2,2-trifluoroacetamide		InChI=1S/C19H18F3N3OS2/c1-10(2)25-8-7-11-14(9-25)28-17(24-18(26)19(20,21)22)15(11)16-23-12-5-3-4-6-13(12)27-16/h3-6,10H,7-9H2,1-2H3,(H,24,26)	CC(C)N1CCC2=C(C1)SC(=C2C3=NC4=CC=CC=C4S3)NC(=O)C(F)(F)F	425.494	XHRQCGINIOYGMS-UHFFFAOYSA-N	C19H18F3N3OS2				lincs	LSM-3938;	;formula	C19H18F3N3OS2
chebi:74075				Ile-Phe		InChI=1S/C15H22N2O3/c1-3-10(2)13(16)14(18)17-12(15(19)20)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9,16H2,1-2H3,(H,17,18)(H,19,20)/t10-,12-,13-/m0/s1	CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O	WMDZARSFSMZOQO-DRZSPHRISA-N	L-Ile-L-Phe	IF	Isoleucyl-Phenylalanine	L-isoleucyl-L-phenylalanine	C15H22N2O3	278.34680	isoleucylphenylalanine		chebi:46761		hmdb	HMDB28914;	;reaxys	6415975;	;formula	C15H22N2O3;	;pmid	23497868
chebi:48269				(-)-cis-clavicipitic acid		(4S,6S)-6-(2-methylprop-1-en-1-yl)-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-4-carboxylic acid	C16H18N2O2	InChI=1S/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20)/t13-,14-/m0/s1	270.32640	CC(C)=C[C@@H]1N[C@@H](Cc2c[nH]c3cccc1c23)C(O)=O	VZMAHZAQMKNJIG-KBPBESRZSA-N	(4S,6S)-clavicipitic acid		chebi:23325		beilstein	4706034;	;formula	C16H18N2O2
chebi:93				(-)-Hygroline		143.227	(-)-Hygroline	InChI=1S/C8H17NO/c1-7(10)6-8-4-3-5-9(8)2/h7-8,10H,3-6H2,1-2H3/t7-,8-/m1/s1	C8H17NO	C[C@@H](O)C[C@H]1CCCN1C	CWMYODFAUAJKIV-HTQZYQBOSA-N				cas	496-47-9;	;kegg	C10152;	;knapsack	C00002047;	;formula	C8H17NO
chebi:114690				N-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-5-(6-oxo-1-cyclohexa-2,4-dienylidene)-2H-isoxazole-3-carboxamide		InChI=1S/C21H18N4O4/c1-13-19(21(28)25(24(13)2)14-8-4-3-5-9-14)22-20(27)16-12-18(29-23-16)15-10-6-7-11-17(15)26/h3-12,23H,1-2H3,(H,22,27)	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CC(=C4C=CC=CC4=O)ON3	ZJNQPZQMEZUSHO-UHFFFAOYSA-N	C21H18N4O4	390.393				lincs	LSM-26152;	;formula	C21H18N4O4
chebi:88595				1-Methyl-2-n-hexylbenzene		C13H20	1-Methyl-2-N-hexylbenzene	InChI=1S/C13H20/c1-3-4-5-6-10-13-11-8-7-9-12(13)2/h7-9,11H,3-6,10H2,1-2H3	176.298	1-hexyl-2-methylbenzene	BNXNQXKAEVKUJG-UHFFFAOYSA-N	CCCCCCC1=CC=CC=C1C				hmdb	HMDB61826;	;pmid	24421258;	;formula	C13H20
chebi:112306				3-(1,3-benzothiazol-2-yl)-4-(5-chloro-3-methyl-1-phenyl-4-pyrazolyl)-3-butenoic acid		C21H16ClN3O2S	CC1=NN(C(=C1C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)Cl)C4=CC=CC=C4	InChI=1S/C21H16ClN3O2S/c1-13-16(20(22)25(24-13)15-7-3-2-4-8-15)11-14(12-19(26)27)21-23-17-9-5-6-10-18(17)28-21/h2-11H,12H2,1H3,(H,26,27)	409.890	ZVDIXTJKCNITLU-UHFFFAOYSA-N				lincs	LSM-23718;	;formula	C21H16ClN3O2S
chebi:85825				triacylglycerol 48:4		TG(48:4)	C51H90O6	799.2567	[*]C(=O)OCC(COC([*])=O)OC([*])=O	TAG 48:4		chebi:17855		formula	C51H90O6
chebi:110609				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		454.563	NNNVUZWVJCJNJO-RHGYRFJNSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3	C25H34N4O4	InChI=1S/C25H34N4O4/c1-17-13-29(14-21-8-6-7-11-26-21)18(2)16-33-23-10-9-20(27-19(3)30)12-22(23)25(31)28(4)15-24(17)32-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,27,30)/t17-,18+,24-/m0/s1		chebi:24995		lincs	LSM-22054;	;formula	C25H34N4O4
chebi:113213				5-[(4-bromo-3-nitro-1-pyrazolyl)methyl]-N-[(3-chlorophenyl)methylideneamino]-2-furancarboxamide		452.647	DQXWDPYRUBCXJN-UHFFFAOYSA-N	C16H11BrClN5O4	InChI=1S/C16H11BrClN5O4/c17-13-9-22(21-15(13)23(25)26)8-12-4-5-14(27-12)16(24)20-19-7-10-2-1-3-11(18)6-10/h1-7,9H,8H2,(H,20,24)	C1=CC(=CC(=C1)Cl)C=NNC(=O)C2=CC=C(O2)CN3C=C(C(=N3)[N+](=O)[O-])Br		chebi:36055		lincs	LSM-24624;	;formula	C16H11BrClN5O4
chebi:62423				(2-hydroxyphenyl)acetate		CCVYRRGZDBSHFU-UHFFFAOYSA-M	2-hydroxyphenylacetate	(2-hydroxyphenyl)acetate	C8H7O3	o-hydroxyphenylacetate	InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1	151.13940	2-hydroxybenzeneacetic acid (1-)	Oc1ccccc1CC([O-])=O		chebi:35757		reaxys	3665522;	;pmid	5475034	12750	5125336;	;formula	C8H7O3;	;metacyc	CPD-11495
chebi:73519				Ile-Leu-Val-Tyr		506.63490	ILVY	ZBYBKIQDPOSLDR-XSXWSVAESA-N	CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	I-L-V-Y	L-isoleucyl-L-leucyl-L-valyl-L-tyrosine	C26H42N4O6	L-Ile-L-Leu-L-Val-L-Tyr	InChI=1S/C26H42N4O6/c1-7-16(6)21(27)24(33)28-19(12-14(2)3)23(32)30-22(15(4)5)25(34)29-20(26(35)36)13-17-8-10-18(31)11-9-17/h8-11,14-16,19-22,31H,7,12-13,27H2,1-6H3,(H,28,33)(H,29,34)(H,30,32)(H,35,36)/t16-,19-,20-,21-,22-/m0/s1		chebi:48030		formula	C26H42N4O6
chebi:17045		chebi:7598	chebi:44250	chebi:25568	chebi:14661		dinitrogen oxide		Stickstoff(I)-oxid	oxidodinitrogen(N--N)	Dinitrogen monoxide	factitious air	oxyde nitreux	NNO	N2O	GQPLMRYTRLFLPF-UHFFFAOYSA-N	nitrous oxide	Lachgas	[O-][N+]#N	nitrogenium oxydulatum	protoxyde d'azote	Dinitrogen oxide	laughing gas	Nitrous oxide	E942	diazyne 1-oxide	nitrogen protoxide	gaz hilarant	R-744A	InChI=1S/N2O/c1-2-3	dinitrogen oxide	Distickstoffmonoxid	44.01280				wikipedia	Nitrous_oxide;	;beilstein	8137358;	;pdbechem	N2O;	;kegg	D00102	C00887;	;gmelin	2153410;	;formula	N2O;	;um-bbd_compid	c0650;	;cas	10024-97-2;	;pmid	19910265	15316643	16179535	21622873	23643142	7880215	18992971	11159233	15644008	11811748	17093360;	;reaxys	8137358
chebi:89658				Acetyl citrate		C8H8O8	2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate	2-[2-(acetyloxy)-2-oxoethyl]-2-hydroxybutanedioate		chebi:47622		hmdb	HMDB59808;	;pmid	22624806;	;formula	C8H8O8
chebi:51906				carfecillin(1-)		453.48872	NZDASSHFKWDBBU-KVMCETHSSA-M	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccccc1)c1ccccc1)C([O-])=O	C23H21N2O6S	2,2-dimethyl-6beta-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]penam-3alpha-carboxylate	(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/p-1/t15?,16-,17+,20-/m1/s1		chebi:51356		beilstein	5406126;	;formula	C23H21N2O6S
chebi:112176				N-(5-chloro-2-methoxyphenyl)-2-pyridin-4-yl-4,5-dihydrothiazole-4-carboxamide		ZVYQJRGMKAGQOG-UHFFFAOYSA-N	347.821	C16H14ClN3O2S	InChI=1S/C16H14ClN3O2S/c1-22-14-3-2-11(17)8-12(14)19-15(21)13-9-23-16(20-13)10-4-6-18-7-5-10/h2-8,13H,9H2,1H3,(H,19,21)	COC1=C(C=C(C=C1)Cl)NC(=O)C2CSC(=N2)C3=CC=NC=C3				lincs	LSM-23588;	;formula	C16H14ClN3O2S
chebi:66435				schweinfurthin E		C30H38O6	InChI=1S/C30H38O6/c1-17(2)7-10-21-22(31)12-19(13-23(21)32)9-8-18-11-20-15-26-29(3,4)28(34)24(33)16-30(26,5)36-27(20)25(14-18)35-6/h7-9,11-14,24,26,28,31-34H,10,15-16H2,1-6H3/b9-8+/t24-,26-,28-,30-/m1/s1	(2S,3R,4aR,9aR)-7-{(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]ethenyl}-5-methoxy-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthene-2,3-diol	494.61910	5-O-methylvedelianin	[H][C@]12Cc3cc(\\C=C\\c4cc(O)c(CC=C(C)C)c(O)c4)cc(OC)c3O[C@]1(C)C[C@@H](O)[C@@H](O)C2(C)C	IYHZCJNEODJYKB-DMCZWXATSA-N		chebi:37407		pmid	19697910	17326683;	;formula	C30H38O6;	;reaxys	11042129
chebi:51559				caesium tetrabromoaurate		Cs[AuBr4]	649.48800	AuBr4Cs	PSIMYPAZTSWWOY-UHFFFAOYSA-J	caesium tetrabromidoaurate(III)	caesium tetrabromidoaurate(1-)	caesium tetrabromoaurate(1-)	caesium tetrabromidoaurate	caesium tetrabromoaurate(III)	cesium tetrabromoaurate(III)	[Cs+].Br[Au-](Br)(Br)Br	cesium tetrabromoaurate	InChI=1S/Au.4BrH.Cs/h;4*1H;/q+3;;;;;+1/p-4				cas	13682-59-2;	;gmelin	167573;	;formula	AuBr4Cs
chebi:119219				LSM-30668		536.684	KPHBSGLTBSWVOZ-SBZVUBOMSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C)[C@@H](C)CO	InChI=1S/C30H36N2O5S/c1-21-10-9-12-25(16-21)38(35,36)31(4)18-29-22(2)17-32(23(3)19-33)30(34)28-15-8-7-14-27(28)26-13-6-5-11-24(26)20-37-29/h5-16,22-23,29,33H,17-20H2,1-4H3/t22-,23-,29+/m0/s1	C30H36N2O5S		chebi:35358		lincs	LSM-30668;	;formula	C30H36N2O5S
chebi:96303				3-(3-fluorophenyl)-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		VTXUSJLMEZRIOV-LLGFUMIMSA-N	C23H33FN6O4	476.545	InChI=1S/C23H33FN6O4/c1-16-11-30(17(2)14-31)22(32)8-5-9-29-12-20(26-27-29)15-34-21(16)13-28(3)23(33)25-19-7-4-6-18(24)10-19/h4,6-7,10,12,16-17,21,31H,5,8-9,11,13-15H2,1-3H3,(H,25,33)/t16-,17+,21-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)F)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-7682;	;formula	C23H33FN6O4
chebi:8630				pterostilbene		4-[(E)-2-(3,5-dimethoxyphenyl)vinyl]phenol	trans-pterostilbene	(E)-4'-hydroxy-3,5-dimethoxystilbene	3,5-dimethoxy-4'-hydroxy-trans-stilbene	Pterostilbene	(E)-1-hydroxy-4-(3,5-dimethoxy)styrylbenzene	COc1cc(OC)cc(c1)\\C=C\\c1ccc(O)cc1	3',5'-dimethoxy-resveratrol	pterostilbene	(E)-3',5'-dimethoxy-4-stilbenol	3',5'-dimethoxy-4-stilbenol	C16H16O3	4-(2-(3,5-Dimethoxyphenyl)ethenyl)phenol	InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+	256.29640	VLEUZFDZJKSGMX-ONEGZZNKSA-N	4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol				wikipedia	Pterostilbene;	;kegg	C10287;	;formula	C16H16O3;	;lipid_maps_instance	LMPK13090015;	;cas	537-42-8;	;patent	KR20120000824	US2011224290	EP2445488	CN101912377;	;reaxys	2054316;	;pmid	21902799	21116625	22273805	17726731	21936500	22094440	21838877	21084102	21944294	15264904	20499322	22099605	21482204	21928089	21982274	11312782	22038118;	;knapsack	C00002902;	;metacyc	CPD-6959
chebi:9604				tioconazole		UK-20,349	(+-)-tioconazole	1-(2,4-Dichloro-(beta-(2-chloro-3-thenyl)oxy)phenethyl)imidazole	UK 20349	racemic tioconazole	387.71100	rac-tioconazole	C16H13Cl3N2OS	(+-)-1-(2,4-Dichloro-beta-((2-chloro-3-ethenyl)oxy)phenethyl)imidazole	rac-1-{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole	tioconazole	tioconazol	Vagistat-1	(RS)-tioconazole	tioconazolum				wikipedia	Tioconazole;	;kegg	C08082	D00890;	;hmdb	HMDB15142;	;formula	C16H13Cl3N2OS;	;cas	65899-73-2;	;drugbank	DB01007;	;pmid	2693142	23716264	8733370	3331369	22530916	1387056	3607817	8359005	24625577	464592	6097174	23318162;	;reaxys	573867
chebi:63532				GM3 lactam		N-{(2S,3R,4E)-1-[(4-O-{(2S,4S,4a'R,5R,5'S,6R,7'R,8'R,8a'R)-5-acetamido-4,8'-dihydroxy-7'-(hydroxymethyl)-3'-oxo-6-[(1R,2R)-1,2,3-trihydroxypropyl]decahydro-5'H-spiro[pyran-2,2'-pyrano[4,3-b][1,4]oxazin]-5'-yl}-beta-D-glucopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}octadecanamide	GM3-lactam ceramide	(2S,3R,4E)-3-hydroxy-2-(octadecanamide)octadec-4-enyl 4-O-[2-amino-2-deoxy-3-O-(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-2-nonulopyranosyloyl-1''[*]2'-lactam)-beta-D-galactopyranosyl]-beta-D-glucopyranoside	InChI=1S/C59H107N3O19/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(70)61-40(41(67)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-76-57-52(74)51(73)53(45(37-65)78-57)79-56-48-55(50(72)44(36-64)77-56)81-59(58(75)62-48)34-42(68)47(60-39(3)66)54(80-59)49(71)43(69)35-63/h30,32,40-45,47-57,63-65,67-69,71-74H,4-29,31,33-38H2,1-3H3,(H,60,66)(H,61,70)(H,62,75)/b32-30+/t40-,41+,42-,43+,44+,45+,47+,48+,49+,50-,51+,52+,53+,54+,55+,56-,57+,59-/m0/s1	C59H107N3O19	1162.48960	RETZCXQFOHADIK-ISAHSDPDSA-N	[H][C@]1(O[C@@]2(C[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]3O)[C@@H]1NC2=O)[C@H](O)[C@H](O)CO		chebi:24995	chebi:63535		pmid	10023770;	;formula	C59H107N3O19;	;reaxys	7245914
chebi:617099		chebi:3397		carbimazole		Thyrostat	Carbethoxymethimazole	carbimazole	CCOC(=O)n1ccn(C)c1=S	Carbinazole	carbimazol	InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3	carbimazolum	186.23100	CFOYWRHIYXMDOT-UHFFFAOYSA-N	ethyl 3-methyl-2-thioxo-2,3-dihydro-1H-imidazole-1-carboxylate	Ethyl 3-methyl-2-thioimidazoline-1-carboxylate	Athyromazole	C7H10N2O2S		chebi:23003		wikipedia	Carbimazole;	;beilstein	0144339;	;lincs	LSM-5930;	;kegg	D07616	C07615;	;formula	C7H10N2O2S;	;drugbank	DB00389;	;cas	22232-54-8;	;patent	US2815349	US2671088;	;pmid	24265129	24255992	23391946	24049063	23343442	18954039	1502708	23776913	23900475	25013255;	;reaxys	144339
chebi:69837				dichloroverongiaquinol		236.05200	C8H7Cl2NO3	JYWPCJDFYIJMEM-UHFFFAOYSA-N	NC(=O)CC1(O)C=C(Cl)C(=O)C(Cl)=C1	InChI=1S/C8H7Cl2NO3/c9-4-1-8(14,3-6(11)12)2-5(10)7(4)13/h1-2,14H,3H2,(H2,11,12)		chebi:22478		chemspider	10469941;	;pmid	21542602;	;formula	C8H7Cl2NO3
chebi:101680				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(3-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C28H27N3O7	C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CN=CC=C6	InChI=1S/C28H27N3O7/c32-14-25-27-21(10-19(37-25)11-26(33)30-13-16-2-1-7-29-12-16)20-9-18(4-6-22(20)38-27)31-28(34)17-3-5-23-24(8-17)36-15-35-23/h1-9,12,19,21,25,27,32H,10-11,13-15H2,(H,30,33)(H,31,34)/t19-,21-,25+,27+/m0/s1	517.531	PHEIPYKARIAFSI-ZTUCRWOVSA-N				lincs	LSM-13043;	;formula	C28H27N3O7
chebi:36023				vaccenic acid		18:1 (n-7)	octadec-11-enoic acid	UWHZIFQPPBDJPM-UHFFFAOYSA-N	282.46136	11-octadecenoic acid	C18H34O2	Delta(11)-Octadecensaeure	C18:1 (11)	18:1 (11)	[H]C(CCCCCC)=C([H])CCCCCCCCCC(O)=O	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)	Octadec-11-ensaeure	C18:1 (n-7)		chebi:25634	chebi:59202		beilstein	1726564;	;reaxys	1726564;	;formula	C18H34O2
chebi:95144				acetic acid [(3S,5S,6S,7R,8S,9R,12R,13S,14S,15R)-6-[[(3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyl-2-oxanyl]oxy]-8-[[(2R,4S,5S,6S)-5-acetyloxy-4-methoxy-6-methyl-2-oxanyl]oxy]-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] ester		813.970	LQCLVBQBTUVCEQ-RFHKDOLOSA-N	InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40?,41-/m0/s1	C[C@@H]1C[C@@H]([C@H](C(O1)O[C@H]2[C@H](C[C@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N(C)C	C41H67NO15				lincs	LSM-6416;	;formula	C41H67NO15
chebi:53304				poly(3-methoxythiophene) macromolecule		poly(3-methoxythiene-2,5-diyl)	poly(3-methoxy thiophene)	poly(3-methoxythiophene)	(C5H4OS)n		chebi:53302		formula	(C5H4OS)n
chebi:126139				N-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		601.799	C32H47N3O6S	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4	BVXYTNIWYSYKAL-FXIKWKPTSA-N	InChI=1S/C32H47N3O6S/c1-23-19-35(24(2)22-36)32(37)29-18-27(33-42(38,39)28-11-6-5-7-12-28)15-16-30(29)41-25(3)10-8-9-17-40-31(23)21-34(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,33,36H,8-10,13-14,17,19-22H2,1-4H3/t23-,24+,25-,31+/m1/s1		chebi:24995		lincs	LSM-37706;	;formula	C32H47N3O6S
chebi:85237				1-myristoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine		Phosphatidylethanolamine(14:0/18:1)	GPEtn(14:0/18:1w9)	GPEtn(14:0/18:1)	(17R)-23-amino-20-hydroxy-14,20-dioxo-15,19,21-trioxa-20lambda(5)-phosphatricosan-17-yl (9Z)-octadec-9-enoate	PE(14:0/18:1)	Phosphatidylethanolamine(14:0/18:1n9)	GPEtn(14:0/18:1n9)	Phosphatidylethanolamine(14:0/18:1w9)	QZGYPUQNTDWNBR-XHYHITGYSA-N	Phosphatidylethanolamine(32:1)	PE(14:0/18:1(9Z))	PE(14:0/18:1w9)	PE(32:1)	689.94320	C37H72NO8P	PE(14:0/18:1n9)	InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,35H,3-15,18-34,38H2,1-2H3,(H,41,42)/b17-16-/t35-/m1/s1	GPEtn(32:1)	CCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1-tetradecanoyl-2-(9Z-octadecenoyl)-sn-phosphatidylethanolamine		chebi:64674	chebi:87691		hmdb	HMDB08828;	;formula	C37H72NO8P;	;lipid_maps_instance	LMGP02011247
chebi:36263				hydrogenmolybdate		HMoO4	160.94554	HMoO4(-)	InChI=1S/Mo.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1	NIBXJCYCRLUCEJ-UHFFFAOYSA-M	[H]O[Mo]([O-])(=O)=O	hydroxidodioxidomolybdate(1-)	[MoO3(OH)](-)	hydrogen molybdate	hydrogen(tetraoxidomolybdate)(1-)				formula	HMoO4
chebi:30451				hexachloridostannide(2-)		[SnCl6](2-)	331.42620	Cl[Sn--](Cl)(Cl)(Cl)(Cl)Cl	hexachloridostannide(2-)	InChI=1S/6ClH.Sn/h6*1H;/q;;;;;;+4/p-6	Cl6Sn	hexachloridostannide(IV)	ILYVYUKEIDBOHX-UHFFFAOYSA-H				gmelin	26790;	;formula	Cl6Sn;	;molbase	836
chebi:110056				1-[[(2R,3S)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	548.555	JSXDBGGCWARADO-OVCNXMPXSA-N	C27H31F3N4O5	InChI=1S/C27H31F3N4O5/c1-16-13-34(17(2)15-35)25(37)22-11-19(6-5-18(3)36)12-31-24(22)39-23(16)14-33(4)26(38)32-21-9-7-20(8-10-21)27(28,29)30/h7-12,16-18,23,35-36H,13-15H2,1-4H3,(H,32,38)/t16-,17-,18+,23-/m0/s1				lincs	LSM-21483;	;formula	C27H31F3N4O5
chebi:94065				(2S)-4-amino-2-[[2-(2,4-dihydroxyphenyl)-1-oxoethyl]amino]-4-oxobutanoic acid		InChI=1S/C12H14N2O6/c13-10(17)5-8(12(19)20)14-11(18)3-6-1-2-7(15)4-9(6)16/h1-2,4,8,15-16H,3,5H2,(H2,13,17)(H,14,18)(H,19,20)/t8-/m0/s1	XWUFTPIDMLSXES-QMMMGPOBSA-N	C12H14N2O6	C1=CC(=C(C=C1O)O)CC(=O)N[C@@H](CC(=O)N)C(=O)O	282.250				lincs	LSM-4667;	;formula	C12H14N2O6
chebi:30944				ascarylose		3,6-dideoxy-L-mannose	3,6-dideoxy-L-arabino-hexose		chebi:23703		metacyc	CPD-9396;	;formula	
chebi:58183				6-amino-2-oxohexanoic acid zwitterion		[NH3+]CCCCC(=O)C([O-])=O	6-amino-2-oxohexanoate	145.15640	6-ammonio-2-oxohexanoate	C6H11NO3	InChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)	6-azaniumyl-2-oxohexanoate	GWENQMVPLJAMAE-UHFFFAOYSA-N				formula	C6H11NO3
chebi:49887				[(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid		HHXSOTFPYPQSBU-NSHDSACASA-N	C16H14O5	[H]OC(=O)C([H])([H])[C@@]1([H])OC(=C2C(=O)c3c(O[H])c([H])c([H])c([H])c3C([H])=C2C1([H])[H])C([H])([H])[H]	[(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid	4-Dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naphtho[2,3-c]pyran-3-acetic acid	InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/t11-/m0/s1	286.27936				pdbechem	SDN;	;kegg	C12434;	;formula	C16H14O5
chebi:94427				3-(acetyloxymethyl)-7-[[2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O	InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)	455.468	C16H17N5O7S2	GPRBEKHLDVQUJE-UHFFFAOYSA-N		chebi:23066		lincs	LSM-5124;	;formula	C16H17N5O7S2
chebi:109969				2-fluoro-N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		491.555	InChI=1S/C28H30FN3O4/c1-18-15-32(19(2)17-33)28(35)23-13-21(20-9-5-4-6-10-20)14-30-26(23)36-25(18)16-31(3)27(34)22-11-7-8-12-24(22)29/h4-14,18-19,25,33H,15-17H2,1-3H3/t18-,19+,25+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO	LKWROLXNVKNHNW-OSWQYVSFSA-N	C28H30FN3O4				lincs	LSM-21396;	;formula	C28H30FN3O4
chebi:81944				Quizalofop-P-tefuryl		BBKDWPHJZANJGB-UHFFFAOYSA-N	428.86600	InChI=1S/C22H21ClN2O5/c1-14(22(26)28-13-18-3-2-10-27-18)29-16-5-7-17(8-6-16)30-21-12-24-20-11-15(23)4-9-19(20)25-21/h4-9,11-12,14,18H,2-3,10,13H2,1H3	C22H21ClN2O5	CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCC1CCCO1		chebi:35618		cas	119738-06-6;	;kegg	C18764;	;formula	C22H21ClN2O5
chebi:79836				17beta-Hydroxy-4,4-dimethylandrost-5-en-3-one		InChI=1S/C21H32O2/c1-19(2)16-7-5-13-14-6-8-18(23)21(14,4)11-9-15(13)20(16,3)12-10-17(19)22/h7,13-15,18,23H,5-6,8-12H2,1-4H3/t13-,14-,15-,18-,20+,21-/m0/s1	C21H32O2	YTYDBCHHXXGVEN-KUJXMBTLSA-N	C[C@]12CC[C@H]3[C@@H](CC=C4C(C)(C)C(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O	316.47760				kegg	C15334;	;formula	C21H32O2
chebi:103159				N-[(2R,3R,6S)-6-[2-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide		C21H27FN4O5	434.462	VZLRHERICGIZBB-KSZLIROESA-N	CC1=C(C(=NO1)C)NC(=O)NCC[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CC=C(C=C3)F	InChI=1S/C21H27FN4O5/c1-12-19(13(2)31-26-12)25-21(29)23-10-9-16-7-8-17(18(11-27)30-16)24-20(28)14-3-5-15(22)6-4-14/h3-6,16-18,27H,7-11H2,1-2H3,(H,24,28)(H2,23,25,29)/t16-,17+,18-/m0/s1				lincs	LSM-14504;	;formula	C21H27FN4O5
chebi:77267				3-sulfopropanediol		2,3-Dihydroxy-1-propanesulfonic acid	OCC(O)CS(O)(=O)=O	2,3-dihydroxypropane-1-sulfonic acid	YPFUJZAAZJXMIP-UHFFFAOYSA-N	InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)	156.15800	C3H8O5S	2,3-Dihydroxypropanesulphonic acid		chebi:47901		cas	10296-76-1;	;reaxys	1763745;	;formula	C3H8O5S;	;metacyc	2-3-dihydroxypropane-1-sulfonate
chebi:90447				L-histidine 2-naphthylamide		N-(2-naphthyl)-L-histidinamide	InChI=1S/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/t15-/m0/s1	(S)-alpha-Amino-N-2-naphthyl-1H-imidazole-4-propionamide	N-histydyl-2-aminonaphthalene	L-histidine beta-naphthylamide	280.325	C16H16N4O	DKDILZBBFKZMRO-HNNXBMFYSA-N	N-(beta-naphthyl)-L-histidinamide	N-naphthalen-2-yl-L-histidinamide	C=1(N=CNC1)C[C@@H](C(=O)NC=2C=CC3=C(C2)C=CC=C3)N		chebi:22475	chebi:88330	chebi:84076		cas	7424-15-9;	;reaxys	548764;	;formula	C16H16N4O;	;pmid	14510449
chebi:49280				(-)-delta-selinene		InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3/t15-/m0/s1	(8aS)-4,8a-dimethyl-6-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene	10alpha-eudesma-4,6-diene	VEGYMPQCXPVQJY-HNNXBMFYSA-N	CC(C)C1=CC2=C(C)CCC[C@@]2(C)CC1	C15H24	204.35106		chebi:49278		beilstein	5249527	2437926;	;formula	C15H24
chebi:126498				[(3aS,4R,9bS)-1-[(2-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		InChI=1S/C25H25FN2O/c26-22-9-5-4-8-19(22)15-28-13-12-20-24(16-29)27-23-11-10-18(14-21(23)25(20)28)17-6-2-1-3-7-17/h1-11,14,20,24-25,27,29H,12-13,15-16H2/t20-,24-,25-/m0/s1	FMBSMFPRTJDIMD-OPXMRZJTSA-N	C25H25FN2O	C1CN([C@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC=CC=C4)CO)CC5=CC=CC=C5F	388.478				lincs	LSM-38062;	;formula	C25H25FN2O
chebi:64467				2-nitrobenzenediazonium		2-nitrophenyldiazonium	o-nitrobenzeneazo	ortho-nitrobenzeneazo	150.11490	InChI=1S/C6H4N3O2/c7-8-5-3-1-2-4-6(5)9(10)11/h1-4H/q+1	[O-][N+](=O)c1ccccc1[N+]#N	AYTSDBGAHOKDHJ-UHFFFAOYSA-N	2-nitrobenzenediazonium	C6H4N3O2				cas	25910-37-6;	;pmid	13912955;	;formula	C6H4N3O2
chebi:79065				4,4'-diaponeurosporenal		CC(C)=CCC\\C(C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)C=O	(2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenal	C30H40O	4,4'-Diaponeurosporen-4-al	XDVAYNOICRRSLG-ZVLLIQJTSA-N	InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+	416.63800	4,4'-diaponeurosporenal		chebi:51688		kegg	C19839;	;formula	C30H40O;	;cas	59057-70-4;	;metacyc	CPD-9912;	;pmid	15933032;	;knapsack	C00023141;	;reaxys	1889837
chebi:80692				Thyroglobulin 3-Iodotyrosine		C10H9IN2O3	332.09450	Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1I				kegg	C16732;	;formula	C10H9IN2O3
chebi:122135				2-fluoro-N-phenacylbenzamide		C15H12FNO2	MXTIIKZTVMPCNQ-UHFFFAOYSA-N	257.260	InChI=1S/C15H12FNO2/c16-13-9-5-4-8-12(13)15(19)17-10-14(18)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,19)	C1=CC=C(C=C1)C(=O)CNC(=O)C2=CC=CC=C2F		chebi:76224		lincs	LSM-33578;	;formula	C15H12FNO2
chebi:77591				(S)-modafinil		C15H15NO2S	273.35000	2-[(S)-(diphenylmethyl)sulfinyl]acetamide	InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/t19-/m0/s1	(S)-(+)-modafinil	YFGHCGITMMYXAQ-IBGZPJMESA-N	(+)-modafinil	NC(=O)C[S@](=O)C(c1ccccc1)c1ccccc1		chebi:77585		pmid	22210169	22537794;	;formula	C15H15NO2S;	;reaxys	9767971
chebi:99236				(2S,3R,4R)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-2-azetidinecarbonitrile		411.429	C25H18FN3O2	C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H](N([C@@H]3C#N)C(=O)C4=CN=CC=C4)CO)F	NFTCJLSEEOPUCW-TZRRMPRUSA-N	InChI=1S/C25H18FN3O2/c26-21-6-2-1-4-18(21)10-7-17-8-11-19(12-9-17)24-22(14-27)29(23(24)16-30)25(31)20-5-3-13-28-15-20/h1-6,8-9,11-13,15,22-24,30H,16H2/t22-,23+,24-/m1/s1				lincs	LSM-10615;	;formula	C25H18FN3O2
chebi:70180				Militarinone F, (rel)-		rel-1,4-dihydroxy-5-(7-oxabicyclo[2.2.1]heptan-4-yl)-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one	HJCSSOXITDMEEP-ZUOACUPQSA-N	InChI=1S/C26H35NO5/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-22(28)23-24(29)21(16-27(31)25(23)30)26-12-10-20(32-26)11-13-26/h6-9,15-17,19-20,29,31H,5,10-14H2,1-4H3/b8-6+,9-7+,18-15+/t17-,19-,20?,26?/m1/s1	CC[C@@H](C)C[C@@H](C)\\C=C(C)\\C=C\\C=C\\C(=O)c1c(O)c(cn(O)c1=O)C12CCC(CC1)O2	441.55980	C26H35NO5				pmid	21158423;	;formula	C26H35NO5
chebi:94406				LSM-5093		312.447	WDXRGPWQVHZTQJ-IBCYYTABSA-N	InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15?,17?,18?,20-,21+/m1/s1	C21H28O2	CC=C1C(=O)CC2[C@]1(CCC3C2CCC4=CC(=O)CC[C@@]34C)C				lincs	LSM-5093;	;formula	C21H28O2
chebi:22178				acetohydroximate		acetohydroximate		chebi:22179		formula	
chebi:78502				(S)-2-aminopropan-1-ol		C[C@H](N)CO	S-(+)-2-amino-1-propanol	(+)-2-Aminopropan-1-ol	L-alaninol	BKMMTJMQCTUHRP-VKHMYHEASA-N	InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/t3-/m0/s1	(2S)-2-aminopropan-1-ol	L-2-aminopropan-1-ol	C3H9NO	75.10970		chebi:22478	chebi:15734		pdbechem	2A1;	;formula	C3H9NO;	;cas	2749-11-3;	;patent	US2010240928	WO9907199	EP1002121	KR20100098447	WO2009080505	CA2706463	WO0173038;	;pmid	11945718	11976110;	;metacyc	CPD-9374;	;reaxys	1718865
chebi:62091				germacra-1(10),4,11(13)-trien-12-al		C15H22O	germacra-1(10),4,11(13)-trien-12-al	C\\C1=C/CC\\C(C)=C\\C[C@@H](CC1)C(=C)C=O	2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]acrylaldehyde	AXUADEXBLHHYAJ-KGSGWQTPSA-N	2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enal	InChI=1S/C15H22O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,11,15H,3-4,6-7,9-10H2,1-2H3/b12-5+,13-8+/t15-/m1/s1	218.33460				reaxys	8914199;	;formula	C15H22O;	;metacyc	CPD-9412
chebi:64701				cadaverine dihydrochloride		cadaverinium dichloride	1,5-diaminopentane dihydrochloride	N,N'-dimethyltrimethylenediammonium dichloride	FGNLEIGUMSBZQP-UHFFFAOYSA-N	N,N'-pentane-1,5-diyldiammonium dichloride	pentane-1,5-diamine dihydrochloride	175.10000	pentane-1,5-diaminium dichloride	InChI=1S/C5H14N2.2ClH/c6-4-2-1-3-5-7;;/h1-7H2;2*1H	Cl.Cl.NCCCCCN	C5H16Cl2N2				cas	1476-39-7;	;hmdb	HMDB02322;	;reaxys	3611329;	;formula	C5H16Cl2N2;	;pmid	16823213
chebi:18169		chebi:814	chebi:19196	chebi:11365		1D-myo-inositol 3-phosphate		Myoinositol 3-phosphate	L-myo-Inositol 1-phosphate	D-myo-Inositol 3-phosphate	1L-myo-inositol 1-(dihydrogen phosphate)	D-myo-Inositol 3-monophosphate	Inositol 3-phosphate	1D-myo-Inositol 3-phosphate	INAPMGSXUVUWAF-PTQMNWPWSA-N	1D-myo-Inositol 3-monophosphate	260.13578	C6H13O9P	InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m0/s1	1L-myo-Inositol 1-phosphate	O[C@H]1[C@H](O)[C@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O		chebi:25446		beilstein	2622083;	;cas	2831-74-5;	;pdbechem	LIP;	;kegg	C04006;	;formula	C6H13O9P
chebi:4473				Dexylosylpradimicin C		Dexylosylpradimicin C	COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H](N)[C@H](O)[C@H]5O)c5cc(C)c(C(=O)NC(C)C(O)=O)c(O)c5-c4c(O)c3C(=O)c2c1	RLAZQZRIYCOWMY-OVAHQGMASA-N	InChI=1S/C34H34N2O14/c1-9-5-16-21(27(41)18(9)32(45)36-10(2)33(46)47)20-14(26(40)31(16)50-34-30(44)29(43)23(35)11(3)49-34)8-15-22(28(20)42)25(39)13-6-12(48-4)7-17(37)19(13)24(15)38/h5-8,10-11,23,26,29-31,34,37,40-44H,35H2,1-4H3,(H,36,45)(H,46,47)/t10?,11-,23+,26+,29+,30-,31+,34+/m1/s1	C34H34N2O14	694.640		chebi:25830		kegg	C06785;	;formula	C34H34N2O14
chebi:92329				2-(3-chloro-4-fluorophenoxy)-N-[(3S)-1-(3,3-dimethylbutyl)-3-piperidinyl]acetamide		C19H28ClFN2O2	CC(C)(C)CCN1CCC[C@@H](C1)NC(=O)COC2=CC(=C(C=C2)F)Cl	IQDZSRFIHJZYLF-AWEZNQCLSA-N	370.890	InChI=1S/C19H28ClFN2O2/c1-19(2,3)8-10-23-9-4-5-14(12-23)22-18(24)13-25-15-6-7-17(21)16(20)11-15/h6-7,11,14H,4-5,8-10,12-13H2,1-3H3,(H,22,24)/t14-/m0/s1		chebi:35618		lincs	LSM-2399;	;formula	C19H28ClFN2O2
chebi:249982		chebi:34753		FPL 64176		COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1	Fpl-64176	C22H21NO3	347.40708	Methyl-2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate	MDMWHKZANMNXTF-UHFFFAOYSA-N	InChI=1S/C22H21NO3/c1-14-19(20(15(2)23-14)22(25)26-3)21(24)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,23H,13H2,1-3H3	Fpl 64176	4-(2-Benzyl-benzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid methyl ester	methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate	FPL64176		chebi:33308		cas	120934-96-5;	;lincs	LSM-3777;	;kegg	C13759;	;formula	C22H21NO3	347.40708;	;beilstein	5445217;	;pmid	7692047	8151623	18024584;	;reaxys	5445217
chebi:77733				2-(3,4-dimethoxyphenyl)-5-\{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino\}-2-(propan-2-yl)pentanenitrile		C27H38N2O4	SGTNSNPWRIOYBX-UHFFFAOYSA-N	InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3	454.60160	2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile	COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC		chebi:18379	chebi:35618	chebi:46774		cas	52-53-9;	;lincs	LSM-1298;	;kegg	D02356	C07188;	;formula	C27H38N2O4
chebi:100139				(2R,3R,3aS,9bS)-N2-(cyclopropylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-6-oxo-N1-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide		KGEBAFQSPNEEIE-CJTFWIGWSA-N	CC(C)NC(=O)N1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC=C(C=C4)OC)[C@H]([C@@H]1C(=O)NCC5CC5)CO	C27H34N4O5	InChI=1S/C27H34N4O5/c1-15(2)29-27(35)31-23-20(21(14-32)24(31)25(33)28-12-16-4-5-16)13-30-22(23)11-10-19(26(30)34)17-6-8-18(36-3)9-7-17/h6-11,15-16,20-21,23-24,32H,4-5,12-14H2,1-3H3,(H,28,33)(H,29,35)/t20-,21-,23+,24-/m1/s1	494.584				lincs	LSM-11518;	;formula	C27H34N4O5
chebi:127129				[(2S,3R)-1-(4-oxanylmethyl)-3-phenyl-6-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol		C22H29N3O2S	CLNVEMGQHOOMFT-TZIWHRDSSA-N	399.551	C1COCCC1CN2[C@@H]([C@H](C23CN(C3)CC4=NC=CS4)C5=CC=CC=C5)CO	InChI=1S/C22H29N3O2S/c26-14-19-21(18-4-2-1-3-5-18)22(25(19)12-17-6-9-27-10-7-17)15-24(16-22)13-20-23-8-11-28-20/h1-5,8,11,17,19,21,26H,6-7,9-10,12-16H2/t19-,21-/m1/s1				lincs	LSM-38691;	;formula	C22H29N3O2S
chebi:129683				3-[(3aR,4S,9bR)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		InChI=1S/C25H22FN3O3S/c26-19-5-7-20(8-6-19)33(31,32)29-11-10-21-24(15-30)28-23-9-4-18(13-22(23)25(21)29)17-3-1-2-16(12-17)14-27/h1-9,12-13,21,24-25,28,30H,10-11,15H2/t21-,24-,25-/m1/s1	WTDKFZXRKKYFSG-NQHRYMMQSA-N	C1CN([C@@H]2[C@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=CC(=C4)C#N)CO)S(=O)(=O)C5=CC=C(C=C5)F	463.526	C25H22FN3O3S				lincs	LSM-41234;	;formula	C25H22FN3O3S
chebi:110755				N-[(5S,6S,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C27H34FN3O6	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F	SKGDHEHUMDACHN-HOOSLVGPSA-N	InChI=1S/C27H34FN3O6/c1-17-13-31(27(34)20-8-6-7-9-22(20)28)18(2)15-37-23-12-19(29-25(32)16-35-4)10-11-21(23)26(33)30(3)14-24(17)36-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,29,32)/t17-,18+,24+/m0/s1	515.575		chebi:24995		lincs	LSM-22199;	;formula	C27H34FN3O6
chebi:130309				(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C29H35N3O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO	HOICHXXLPOYXSK-ISCCLHIJSA-N	InChI=1S/C29H35N3O4/c1-20-16-32(21(2)19-33)29(34)26-14-24(23-10-12-25(35-4)13-11-23)15-30-28(26)36-27(20)18-31(3)17-22-8-6-5-7-9-22/h5-15,20-21,27,33H,16-19H2,1-4H3/t20-,21+,27-/m0/s1	489.607				lincs	LSM-41858;	;formula	C29H35N3O4
chebi:31762				lanperisone hydrochloride		C15H18F3NO.HCl	2-methyl-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]-propan-1-one hydrochloride	Lanperisone hydrochloride	NK 433				cas	116287-13-9;	;kegg	D01848;	;formula	C15H18F3NO.HCl
chebi:50105				TNP-ATP(5-)		C16H12N8O19P3	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@H]2OC3(O[C@@H]12)C(=C[C-](C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O	InChI=1S/C16H16N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H,34,35)(H,36,37)(H2,17,18,19)(H2,31,32,33)/q-1/p-4/t7-,11-,12-,15-/m1/s1	2',3'-O-(2,4,6-trinitrocyclohexadienide-1,1-diyl)adenosine 5'-triphosphate	713.23000	SRBOSGVHTINDAV-UHEGPQQHSA-J				cas	61368-63-6;	;formula	C16H12N8O19P3
chebi:93795				9-methyl-3-[(2-methyl-1-imidazolyl)methyl]-2,3,4a,9a-tetrahydro-1H-carbazol-4-one		C18H21N3O	JIMWRSFMRULTNX-UHFFFAOYSA-N	InChI=1S/C18H21N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13,16-17H,7-8,11H2,1-2H3	295.380	CC1=NC=CN1CC2CCC3C(C2=O)C4=CC=CC=C4N3C				lincs	LSM-4316;	;formula	C18H21N3O
chebi:102472				2-[(2S,5S,6R)-5-[[(cyclohexylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(2-methoxyethyl)acetamide		COCCNC(=O)C[C@@H]1CC[C@@H]([C@@H](O1)CO)NC(=O)NC2CCCCC2	371.472	C18H33N3O5	InChI=1S/C18H33N3O5/c1-25-10-9-19-17(23)11-14-7-8-15(16(12-22)26-14)21-18(24)20-13-5-3-2-4-6-13/h13-16,22H,2-12H2,1H3,(H,19,23)(H2,20,21,24)/t14-,15-,16-/m0/s1	LJTZBZLXVQJQJX-JYJNAYRXSA-N				lincs	LSM-13822;	;formula	C18H33N3O5
chebi:128962				(6S,7R,8R)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C24H25N3O3	InChI=1S/C24H25N3O3/c1-2-3-4-6-17-8-10-18(11-9-17)23-20-14-26(15-22(29)27(20)21(23)16-28)24(30)19-7-5-12-25-13-19/h5,7-13,20-21,23,28H,2-3,14-16H2,1H3/t20-,21+,23-/m1/s1	GFTMAWDXPFZQQI-FUPPJEDESA-N	403.475	CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CN=CC=C4				lincs	LSM-40514;	;formula	C24H25N3O3
chebi:14750				acetylacetone		C5H8O2	InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3	2,4-pentadione	acetyl 2-propanone	2,4-Dioxopentane	Hacac	2,4-pentanedione	100.11582	CC(=O)CC(C)=O	ACAC	acetylacetone	acetoacetone	pentan-2,4-dione	2,4-dioxopentane	Acetylacetone	pentane-2,4-dione	YRKCREAYFQTBPV-UHFFFAOYSA-N	CH3-CO-CH2-CO-CH3		chebi:67265		wikipedia	Acetylacetone;	;cas	123-54-6;	;kegg	C15499;	;hmdb	HMDB31648;	;gmelin	2537;	;formula	C5H8O2;	;beilstein	741937;	;pmid	24445259;	;metacyc	CPD-8879;	;reaxys	741937
chebi:109721				LSM-21149		C16H14N2O2S	C1C2C1C3C=CC2C4C3C(=O)N(C4=O)N=CC5=CC=CS5	InChI=1S/C16H14N2O2S/c19-15-13-9-3-4-10(12-6-11(9)12)14(13)16(20)18(15)17-7-8-2-1-5-21-8/h1-5,7,9-14H,6H2	298.361	OECXUCUSQUVKMW-UHFFFAOYSA-N				lincs	LSM-21149;	;formula	C16H14N2O2S
chebi:117046				2-(1,3-benzothiazol-2-ylthio)-N-[2-hydroxy-5-(4-morpholinylsulfonyl)phenyl]acetamide		InChI=1S/C19H19N3O5S3/c23-16-6-5-13(30(25,26)22-7-9-27-10-8-22)11-15(16)20-18(24)12-28-19-21-14-3-1-2-4-17(14)29-19/h1-6,11,23H,7-10,12H2,(H,20,24)	C19H19N3O5S3	IDOYVYUFPNLSKM-UHFFFAOYSA-N	465.570	C1COCCN1S(=O)(=O)C2=CC(=C(C=C2)O)NC(=O)CSC3=NC4=CC=CC=C4S3		chebi:35358		lincs	LSM-28494;	;formula	C19H19N3O5S3
chebi:121297				2-(1H-benzimidazol-2-yl)-N-(2-furanylmethyl)-3-[3-(trifluoromethyl)phenyl]-2-propenamide		C22H16F3N3O2	411.377	C1=CC=C2C(=C1)NC(=N2)C(=CC3=CC(=CC=C3)C(F)(F)F)C(=O)NCC4=CC=CO4	InChI=1S/C22H16F3N3O2/c23-22(24,25)15-6-3-5-14(11-15)12-17(21(29)26-13-16-7-4-10-30-16)20-27-18-8-1-2-9-19(18)28-20/h1-12H,13H2,(H,26,29)(H,27,28)	VINPCDGKFFXKCS-UHFFFAOYSA-N		chebi:23247		lincs	LSM-32740;	;formula	C22H16F3N3O2
chebi:99021				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		InChI=1S/C27H32N2O5/c30-16-24-26-22(14-20(33-24)15-25(31)28-12-11-17-5-2-1-3-6-17)21-13-19(9-10-23(21)34-26)29-27(32)18-7-4-8-18/h1-3,5-6,9-10,13,18,20,22,24,26,30H,4,7-8,11-12,14-16H2,(H,28,31)(H,29,32)/t20-,22-,24+,26+/m1/s1	XBPCNRNKOXKUQA-GUAAGHCTSA-N	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCCC5=CC=CC=C5	464.554	C27H32N2O5				lincs	LSM-10400;	;formula	C27H32N2O5
chebi:79648				6beta,19-Epoxypregn-4-ene-3,20-dione		C21H28O3	CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4OC[C@@]5(CCC(=O)C=C45)[C@H]3CC[C@]12C	OPWRVUYZIIWQJW-WEEZVYGMSA-N	InChI=1S/C21H28O3/c1-12(22)15-3-4-16-14-10-19-18-9-13(23)5-8-21(18,11-24-19)17(14)6-7-20(15,16)2/h9,14-17,19H,3-8,10-11H2,1-2H3/t14-,15+,16-,17-,19+,20+,21-/m0/s1	328.44520				kegg	C15130;	;formula	C21H28O3
chebi:68437				5,6,7,8-tetrahydrofolate(2-)		5,6,7,8-tetrahydrofolate	InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t11?,12-/m0/s1	MSTNYGQPCMXVAQ-KIYNQFGBSA-L	443.41330	Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)Nc2c(=O)[nH]1	C19H21N7O6	(2S)-2-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzoyl)amino]pentanedioate		chebi:28965	chebi:67016		reaxys	21098913;	;formula	C19H21N7O6
chebi:29606				Griseorhodin A		508.388	MRNNMFMPNANLHB-UHFFFAOYSA-N	COC1=CC(=O)c2c(O)c3C(O)C4(Oc3c(O)c2C1=O)Oc1c(cc2cc(C)oc(=O)c2c1O)C1OC41	C25H16O12	InChI=1S/C25H16O12/c1-6-3-7-4-8-19(17(29)11(7)24(32)34-6)36-25(23-20(8)35-23)22(31)14-16(28)12-9(26)5-10(33-2)15(27)13(12)18(30)21(14)37-25/h3-5,20,22-23,28-31H,1-2H3	Griseorhodin A				kegg	C12048;	;formula	C25H16O12
chebi:130316				N-[[(3S,9R,10S)-16-(benzenesulfonamido)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	QYHFPUZBYVVXLB-MVPDCNEZSA-N	InChI=1S/C32H44F3N3O7S/c1-22-19-38(23(2)21-39)31(41)27-18-25(36-46(42,43)26-11-6-5-7-12-26)13-14-28(27)45-24(3)10-8-9-17-44-29(22)20-37(4)30(40)15-16-32(33,34)35/h5-7,11-14,18,22-24,29,36,39H,8-10,15-17,19-21H2,1-4H3/t22-,23+,24-,29-/m0/s1	671.770	C32H44F3N3O7S		chebi:24995		lincs	LSM-41865;	;formula	C32H44F3N3O7S
chebi:101318				2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		YIAMBQQGWRAZTQ-DZRWVVDBSA-N	InChI=1S/C33H38N4O5S/c1-36-28-11-10-25(17-31(38)35-24-13-14-37(20-24)19-22-6-3-2-4-7-22)42-30(28)21-41-29-12-9-23(16-27(29)33(36)40)34-32(39)18-26-8-5-15-43-26/h2-9,12,15-16,24-25,28,30H,10-11,13-14,17-21H2,1H3,(H,34,39)(H,35,38)/t24-,25+,28-,30-/m1/s1	602.746	C33H38N4O5S	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6				lincs	LSM-12684;	;formula	C33H38N4O5S
chebi:50043		chebi:63903		(+)-alpha-thujone		(+)-Thujone	(1R,4S,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one	152.23340	InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m0/s1	[H][C@@]12C[C@@]1(CC(=O)[C@H]2C)C(C)C	(1S,4S,5R)-(+)-3-Thujanone	(+)-Isothujone	(1R,4S,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one	C10H16O	USMNOWBWPHYOEA-OYNCUSHFSA-N	(+)-thujan-3-one	d-Thujone	(1R,4S,5S)-thujan-3-one	d-Isothujone	(+)-3-Thujone		chebi:50042		beilstein	2500356;	;formula	152.23340	C10H16O
chebi:47965				N-acetylmuramic acid		2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucose	C11H19NO8	2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucose	acetylmuramic acid		chebi:25432		cas	1856-93-5;	;formula	C11H19NO8
chebi:32141				Sodium carbonate decahydrate		Sodium carbonate	CO3.2Na.10H2O	Sodium carbonate decahydrate				cas	6132-02-1;	;kegg	D01780;	;formula	CO3.2Na.10H2O
chebi:92745				5-(1,3-benzodioxol-5-yl)-4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine		TTWDAOGBFIRZMA-UHFFFAOYSA-N	C15H10N6O2S2	InChI=1S/C15H10N6O2S2/c1-21-15(18-19-20-21)25-14-12-9(5-24-13(12)16-6-17-14)8-2-3-10-11(4-8)23-7-22-10/h2-6H,7H2,1H3	370.412	CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC5=C(C=C4)OCO5		chebi:35683		lincs	LSM-2940;	;formula	C15H10N6O2S2
chebi:129042				(6R,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C13H15BrN2O2/c14-9-3-1-8(2-4-9)13-10-5-15-6-12(18)16(10)11(13)7-17/h1-4,10-11,13,15,17H,5-7H2/t10-,11-,13+/m0/s1	C1[C@H]2[C@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br	CPZPDKPINUWRBY-GMXVVIOVSA-N	311.174	C13H15BrN2O2				lincs	LSM-40594;	;formula	C13H15BrN2O2
chebi:95216				2-[2-(diethylamino)ethylamino]-2-phenylacetic acid 3-methylbutyl ester		RYOOHIUJEJZCFT-UHFFFAOYSA-N	320.470	CCN(CC)CCNC(C1=CC=CC=C1)C(=O)OCCC(C)C	C19H32N2O2	InChI=1S/C19H32N2O2/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4/h7-11,16,18,20H,5-6,12-15H2,1-4H3		chebi:46874		lincs	LSM-6513;	;formula	C19H32N2O2
chebi:70843				3-dehydro-15-methylhexadecasphinganine		RGDAORVPVAQJHT-INIZCTEOSA-N	C17H35NO2	285.46530	InChI=1S/C17H35NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h15-16,19H,3-14,18H2,1-2H3/t16-/m0/s1	3-oxo-15-methylhexadecasphinganine	(2S)-2-amino-1-hydroxy-15-methylhexadecan-3-one	3-keto-15-methylhexadecasphinganine	CC(C)CCCCCCCCCCCC(=O)[C@@H](N)CO		chebi:22478	chebi:17087		formula	C17H35NO2
chebi:68594				eurysterol B sulfonic acid		[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]34CC[C@@H](C[C@]3(O)[C@H](O)C[C@@]21OC4)OS(O)(=O)=O)[C@H](C)\\C=C\\CC(C)C	InChI=1S/C27H44O7S/c1-17(2)6-5-7-18(3)20-8-9-21-24(20,4)12-11-22-25-13-10-19(34-35(30,31)32)14-27(25,29)23(28)15-26(21,22)33-16-25/h5,7,17-23,28-29H,6,8-16H2,1-4H3,(H,30,31,32)/b7-5+/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27+/m1/s1	QPVBWEUWNJWRLD-XPVUCKRVSA-N	C27H44O7S	(3beta,5alpha,6beta,22E)-5,6-dihydroxy-8,19-epoxycholest-22-en-3-yl sulfonic acid	512.69900	(3beta,5alpha,6beta,22E)-5,6-dihydroxy-8,19-epoxycholest-22-en-3-yl hydrogen sulfate		chebi:16158	chebi:37407		formula	C27H44O7S
chebi:99780				2-[(2S,4aS,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(4-morpholinyl)propyl]acetamide		C29H38N4O6S	CJRLOTNMWBMMLN-CVJWPJSTSA-N	570.702	InChI=1S/C29H38N4O6S/c1-32-24-7-6-21(17-27(34)30-9-3-10-33-11-13-37-14-12-33)39-26(24)19-38-25-8-5-20(16-23(25)29(32)36)31-28(35)18-22-4-2-15-40-22/h2,4-5,8,15-16,21,24,26H,3,6-7,9-14,17-19H2,1H3,(H,30,34)(H,31,35)/t21-,24-,26-/m0/s1	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)NCCCN5CCOCC5				lincs	LSM-11159;	;formula	C29H38N4O6S
chebi:87779				(3S)-3-hydroxytetracosanoyl-CoA		QIBKBVRVOFIKLN-JFUOOTSJSA-N	C45H82N7O18P3S	(3S)-3-hydroxylignoceroyl-CoA	(3S)-3-hydroxylignoceroyl-coenzyme A	(3S)-3-hydroxytetracosanoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxytetracosanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t33-,34+,38+,39+,40-,44+/m0/s1	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	1134.158		chebi:65051		formula	C45H82N7O18P3S
chebi:53252				poly(vinyl methyl ether) macromolecule		Poly(methyl vinyl ether)	Polyvinyl methyl ether	Methyl vinyl ether homopolymer	(C3H6O)n	PVME	poly(1-methoxyethylene)	Vinyl methyl ether polymer	poly(vinyl methyl ether)	polyvinylmethylether	Poly(vinyl methyl ether)	poly(vinylmethylether)	Methyl vinyl ether polymer		chebi:53223		beilstein	8676485	9546986;	;cas	9003-09-2;	;formula	(C3H6O)n
chebi:133649				1-(1Z-hexadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion		LJVXDBWIBQQKFU-CCJYEBHUSA-N	GPE(P-16:0/18:2)	699.983	2-azaniumylethyl (2R)-3-{[(1Z)-hexadec-1-en-1-yl]oxy}-2-{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}propyl phosphate	1-(1-enyl-palmitoyl)-2-linoleoyl-GPE	1-(1Z-hexadecenyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine zwitterion	1-[(1Z)-hexadecenyl]-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphoethanolamine zwitterion	P(OC[C@@H](CO/C=C\\CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)(=O)(OCC[NH3+])[O-]	1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)	InChI=1S/C39H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,31,34,38H,3-10,12,14-16,18,20-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b13-11-,19-17-,34-31-/t38-/m1/s1	C39H74NO7P		chebi:77290		formula	C39H74NO7P
chebi:61040				phosphorylcholine chloride		N,N,N-trimethyl-2-(phosphonooxy)ethanaminium chloride	219.60400	InChI=1S/C5H14NO4P.ClH/c1-6(2,3)4-5-10-11(7,8)9;/h4-5H2,1-3H3,(H-,7,8,9);1H	PYJNAPOPMIJKJZ-UHFFFAOYSA-N	PC-Cl	trimethyl(2-(phosphonooxy)ethyl)ammonium chloride	[2-(phosphonooxy)ethyl]trimethylammonium chloride	choline phosphate chloride	[Cl-].C[N+](C)(C)CCOP(O)(O)=O	phosphocholine chloride	C5H15ClNO4P				cas	107-73-3;	;reaxys	3743805;	;formula	C5H15ClNO4P;	;pmid	10862788	846320
chebi:93755				carbamic acid [6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester		CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC	AYUNIORJHRXIBJ-UHFFFAOYSA-N	585.690	C31H43N3O8	InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)		chebi:24995		lincs	LSM-4259;	;formula	C31H43N3O8
chebi:83066				dihomolinoleate		GKJZMAHZJGSBKD-JPDBVBESSA-M	dihomo-linoleate (20:2n6)	C18H31O2	279.43810	CCCCC\\C=C/C=C\\CCCCCCCCC([O-])=O	(10Z,12Z)-octadeca-10,12-dienoate	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/p-1/b7-6-,9-8-		chebi:25626		formula	C18H31O2
chebi:80888				Forsythin		InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3/t15-,16-,21+,22+,23-,24+,25-,26+,27+/m0/s1	C27H34O11	534.55230	KFFCKOBAHMGTMW-LGQRSHAYSA-N	COc1ccc(cc1OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1	Phillyrin				cas	487-41-2;	;kegg	C17048;	;formula	C27H34O11
chebi:120151				1-[(2R,3S,6S)-6-[2-[4-(4-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propan-2-ylurea		CC(C)NC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CCN2C=C(N=N2)C3=CC=C(C=C3)F	C20H28FN5O3	405.467	IVGXTVZUVQFGHY-LNLFQRSKSA-N	InChI=1S/C20H28FN5O3/c1-13(2)22-20(28)23-17-8-7-16(29-19(17)12-27)9-10-26-11-18(24-25-26)14-3-5-15(21)6-4-14/h3-6,11,13,16-17,19,27H,7-10,12H2,1-2H3,(H2,22,23,28)/t16-,17-,19-/m0/s1				lincs	LSM-31594;	;formula	C20H28FN5O3
chebi:84442				3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid		(C5H8)nC8H8O4		chebi:25389	chebi:25238		formula	(C5H8)nC8H8O4
chebi:122689				1-(2-methoxyphenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C	470.562	DUFFUDYVDPDMOF-HKARXFIJSA-N	C25H34N4O5	InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-21-11-10-18(12-19(21)24(30)29(3)14-23(16)33-5)27-25(31)28-20-8-6-7-9-22(20)32-4/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17-,23+/m0/s1		chebi:24995		lincs	LSM-34132;	;formula	C25H34N4O5
chebi:120113				N-[(2R,3R,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide		368.376	KYVBJMXDLCPPRO-XHSDSOJGSA-N	C18H22F2N2O4	InChI=1S/C18H22F2N2O4/c1-2-17(24)22-15-4-3-14(26-16(15)10-23)8-18(25)21-9-11-5-12(19)7-13(20)6-11/h3-7,14-16,23H,2,8-10H2,1H3,(H,21,25)(H,22,24)/t14-,15+,16-/m0/s1	CCC(=O)N[C@@H]1C=C[C@H](O[C@H]1CO)CC(=O)NCC2=CC(=CC(=C2)F)F				lincs	LSM-31556;	;formula	C18H22F2N2O4
chebi:108201				2,4-dihydroxy-N-[[4-methoxy-3-[(2-pyridinylthio)methyl]phenyl]methylideneamino]benzamide		COC1=C(C=C(C=C1)C=NNC(=O)C2=C(C=C(C=C2)O)O)CSC3=CC=CC=N3	C21H19N3O4S	409.460	YBDHFPHIXYMEFA-UHFFFAOYSA-N	InChI=1S/C21H19N3O4S/c1-28-19-8-5-14(10-15(19)13-29-20-4-2-3-9-22-20)12-23-24-21(27)17-7-6-16(25)11-18(17)26/h2-12,25-26H,13H2,1H3,(H,24,27)		chebi:53443		lincs	LSM-19578;	;formula	C21H19N3O4S
chebi:86090				1-myristoyl-2-stearoyl-sn-glycero-3-phosphocholine		Phosphatidylcholine(14:0/18:0)	InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1	C40H80NO8P	GPCho(14:0/18:0)	1-tetradecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine	734.03890	TYAQXZHDAGZOEO-KXQOOQHDSA-N	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	(2R)-2-(octadecanoyloxy)-3-(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:66850	chebi:87691		hmdb	HMDB07871;	;formula	C40H80NO8P;	;lipid_maps_instance	LMGP01010488
chebi:105760				5,7-dimethyl-2-(1-pyrrolidinyl)-3-quinolinecarbonitrile		BSMAHAWQWXPQEX-UHFFFAOYSA-N	InChI=1S/C16H17N3/c1-11-7-12(2)14-9-13(10-17)16(18-15(14)8-11)19-5-3-4-6-19/h7-9H,3-6H2,1-2H3	C16H17N3	251.327	CC1=CC(=C2C=C(C(=NC2=C1)N3CCCC3)C#N)C				lincs	LSM-17122;	;formula	C16H17N3
chebi:123347				(3-hydroxyphenyl)-[4-(phenylmethyl)-1-piperazinyl]methanethione		C18H20N2OS	YAFAIISMUIZKNL-UHFFFAOYSA-N	C1CN(CCN1CC2=CC=CC=C2)C(=S)C3=CC(=CC=C3)O	InChI=1S/C18H20N2OS/c21-17-8-4-7-16(13-17)18(22)20-11-9-19(10-12-20)14-15-5-2-1-3-6-15/h1-8,13,21H,9-12,14H2	312.431				lincs	LSM-34790;	;formula	C18H20N2OS
chebi:88541				Linalyl anthranilate		1,6-Octadien-3-ol, 3,7-dimethyl-, 2-aminobenzoate	Anthranilic acid, linalyl ester	Anthranilic acid, 1, 5-dimethyl-1-vinyl-4-hexenyl ester	1,5-Dimethyl-1-vinylhex-4-en-1-yl 2-aminobenzoate	WHIJSULEEDNKPD-UHFFFAOYSA-N	Anthranilic acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester	1,5-Dimethyl-1-vinyl-4-hexenyl anthranilate	3,7-Dimethyl-1,6-octadien-3-yl, anthranilate	3,7-Dimethyl-1,6-octadien-3-yl O-aminobenzoate	C17H23NO2	FEMA 2637	1, 6-Octadien-3-ol, 3,7-dimethyl-, 2-aminobenzoate	3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate	3,7-Dimethyl-1,6-octadien-3-yl 2-aminobenzoate	3,7-Dimethyl-1,6-octadien-3-ol 2-aminobenzoate	1,6-Octadien-3-ol, 3,7-dimethyl-, 3-(2-aminobenzoate)	Linalyl O-aminobenzoate	1,5-Dimethyl-1-vinyl-4-hexen-1-yl O-aminobenzoate	3, 7-Dimethyl-1,6-octadien-3-yl, anthranilate	Linalyl 2-aminobenzoate	273.371	C=CC(C)(CCC=C(C)C)OC(C1=CC=CC=C1N)=O	InChI=1S/C17H23NO2/c1-5-17(4,12-8-9-13(2)3)20-16(19)14-10-6-7-11-15(14)18/h5-7,9-11H,1,8,12,18H2,2-4H3	4-Hexen-1-ol, 1,5-dimethyl-1-vinyl-, O-aminobenzoate	1,6-Octadien-3-ol, 3,7-dimethyl-, O-aminobenzoate				cas	7149-26-0;	;hmdb	HMDB30433;	;pmid	23454028;	;formula	C17H23NO2
chebi:85601				N-hydroxytetracosenoylsphingosine-1-phosphocholine		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	SM(d18:1/24:1(OH))	829.224282	C47H93N2O7P		chebi:17636		formula	C47H93N2O7P
chebi:15769		chebi:12438	chebi:21461	chebi:328	chebi:10987		N-[(R)-4-phosphopantothenoyl]-L-cysteine		(R)-4'-Phosphopantothenoyl-L-cysteine	XQYALQVLCNHCFT-CBAPKCEASA-N	InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/t7-,9-/m0/s1	C12H23N2O9PS	N-{N-[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]-beta-alanyl}-L-cysteine	CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O	N-((R)-4'-phosphopantothenoyl)-L-cysteine	402.35800	N-[(R)-4'-Phosphopantothenoyl]-L-cysteine				kegg	C04352;	;knapsack	C00019633;	;formula	C12H23N2O9PS
chebi:125398				4-(2-amino-1-hydroxyethyl)-5-fluorobenzene-1,2-diol		C1=C(C(=CC(=C1O)O)F)C(CN)O	187.169	InChI=1S/C8H10FNO3/c9-5-2-7(12)6(11)1-4(5)8(13)3-10/h1-2,8,11-13H,3,10H2	SBUQBFTXTZSRMH-UHFFFAOYSA-N	C8H10FNO3				lincs	LSM-36883;	;formula	C8H10FNO3
chebi:63103				NSDB 211		non detergent sulfobetaine 211	InChI=1S/C7H17NO4S/c1-8(2,5-6-9)4-3-7-13(10,11)12/h9H,3-7H2,1-2H3	CNXPCGBLGHKAIL-UHFFFAOYSA-N	211.27900	3-[(2-hydroxyethyl)(dimethyl)ammonio]propane-1-sulfonate	C7H17NO4S	non-detergent sulfobetaine 211	3-[(2-hydroxyethyl)(dimethyl)azaniumyl]propane-1-sulfonate	C[N+](C)(CCO)CCCS([O-])(=O)=O	dimethyl(2-hydroxyethyl)ammonium propane sulfonate				formula	C7H17NO4S
chebi:81108				Parishin B		728.64860	C32H40O19	UNLDMOJTKKEMOG-IWOWLDPGSA-N	InChI=1S/C32H40O19/c33-11-19-23(38)25(40)27(42)29(50-19)48-17-5-1-15(2-6-17)13-46-22(37)10-32(45,9-21(35)36)31(44)47-14-16-3-7-18(8-4-16)49-30-28(43)26(41)24(39)20(12-34)51-30/h1-8,19-20,23-30,33-34,38-43,45H,9-14H2,(H,35,36)/t19-,20-,23-,24-,25+,26+,27-,28-,29-,30-,32?/m1/s1	OC[C@H]1O[C@@H](Oc2ccc(COC(=O)CC(O)(CC(O)=O)C(=O)OCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O				kegg	C17465;	;formula	C32H40O19
chebi:64704				aspyridone A		C19H23NO4	329.39020	InChI=1S/C19H23NO4/c1-4-11(2)9-12(3)17(22)16-18(23)15(10-20-19(16)24)13-5-7-14(21)8-6-13/h5-8,10-12,21H,4,9H2,1-3H3,(H2,20,23,24)/t11-,12-/m0/s1	CC[C@H](C)C[C@H](C)C(=O)c1c(O)c(c[nH]c1=O)-c1ccc(O)cc1	3-[(2S,4S)-2,4-dimethylhexanoyl]-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2(1H)-one	LIBKJCZUBOETPB-RYUDHWBXSA-N				pmid	22228366;	;formula	C19H23NO4
chebi:130570				[(1S)-2-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-(4-oxanyl)methanone		WAYFAYLWZGJUBM-XMMPIXPASA-N	InChI=1S/C28H39N3O4/c1-34-21-7-8-22-23(13-21)29-26-24(15-32)30(14-19-5-3-2-4-6-19)16-28(25(22)26)17-31(18-28)27(33)20-9-11-35-12-10-20/h7-8,13,19-20,24,29,32H,2-6,9-12,14-18H2,1H3/t24-/m1/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)C(=O)C5CCOCC5)CC6CCCCC6)CO	C28H39N3O4	481.628				lincs	LSM-42119;	;formula	C28H39N3O4
chebi:102545				LSM-13892		C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC	C25H35N3O6	XYLRKRISJMFHFX-GKADJBRLSA-N	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20+,21+,22+/m1/s1	473.563		chebi:24995		lincs	LSM-13892;	;formula	C25H35N3O6
chebi:31279				bethanidine sulfate		1-benzyl-2,3-dimethylguanidinium sulfate	[O-]S([O-])(=O)=O.CN\\C(NCc1ccccc1)=[NH+]/C.CN\\C(NCc1ccccc1)=[NH+]/C	Tenathan	452.57212	bethanidine sulfate	C20H32N6O4S	N,N'-dimethyl-N''-(phenylmethyl)guanidine sulfate (2:1)	bis{N-[(benzylamino)(methylamino)methylidene]methanaminium} sulfate	Regulin	InChI=1S/2C10H15N3.H2O4S/c2*1-11-10(12-2)13-8-9-6-4-3-5-7-9;1-5(2,3)4/h2*3-7H,8H2,1-2H3,(H2,11,12,13);(H2,1,2,3,4)	YTIJUXVIZLYQTB-UHFFFAOYSA-N	1-benzyl-2,3-dimethylguanidine sulfate	N-benzyl-N',N''-dimethylguanidine sulfate				cas	114-85-2;	;kegg	D01603;	;formula	C20H32N6O4S
chebi:96644				N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		529.650	CCCC#CC1=CC2=C(N=C1)O[C@@H]([C@H](CN(C2=O)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC(=C3)OC	InChI=1S/C27H35N3O6S/c1-6-7-8-10-21-13-24-26(28-15-21)36-25(19(2)16-30(27(24)32)20(3)18-31)17-29(4)37(33,34)23-12-9-11-22(14-23)35-5/h9,11-15,19-20,25,31H,6-7,16-18H2,1-5H3/t19-,20+,25+/m0/s1	C27H35N3O6S	LMGISOPGJGQDCH-WZOHSFFVSA-N		chebi:35358		lincs	LSM-8023;	;formula	C27H35N3O6S
chebi:111223				N-[4-(2-pyridinyl)-2-thiazolyl]cyclopentanecarboxamide		C14H15N3OS	InChI=1S/C14H15N3OS/c18-13(10-5-1-2-6-10)17-14-16-12(9-19-14)11-7-3-4-8-15-11/h3-4,7-10H,1-2,5-6H2,(H,16,17,18)	273.355	C1CCC(C1)C(=O)NC2=NC(=CS2)C3=CC=CC=N3	BYRRVQLSJUPHPO-UHFFFAOYSA-N				lincs	LSM-22679;	;formula	C14H15N3OS
chebi:88364				DG(18:1(11Z)/16:1(9Z)/0:0)		DAG(18:1n7/16:1n7)	Diacylglycerol	DAG(18:1w7/16:1w7)	DAG(34:2)	Diglyceride	DG(34:2)	Diacylglycerol(18:1w7/16:1w7)	Diacylglycerol(18:1/16:1)	DG(18:1/16:1)	592.934	1-Vaccenoyl-2-palmitoleoyl-sn-glycerol	Diacylglycerol(34:2)	(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropyl (11Z)-octadec-11-enoate	YHPHFGMSKYQPCV-QPFMYUCOSA-N	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])O	InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13-16,35,38H,3-12,17-34H2,1-2H3/b15-13-,16-14-/t35-/m0/s1	DG(18:1w7/16:1w7)	C37H68O5	DG(18:1n7/16:1n7)	Diacylglycerol(18:1n7/16:1n7)	DAG(18:1/16:1)		chebi:18035		hmdb	HMDB07186;	;pmid	20671299;	;formula	C37H68O5
chebi:10589				m-toluic acid		m-Toluic Acid	Cc1cccc(c1)C(O)=O	beta-Methylbenzoic acid	beta-Bethylbenzoic acid	C8H8O2	3-toluic acid	136.14790	InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)	meta-Toluic acid	3-methylbenzoic acid	GPSDUZXPYCFOSQ-UHFFFAOYSA-N	m-Toluylic acid		chebi:25280		wikipedia	M-Toluic_acid;	;cas	99-04-7;	;kegg	C07211;	;formula	C8H8O2;	;beilstein	970526;	;metacyc	CPD-8775;	;pmid	11339298	11470206	2489427	22251573	22451532;	;reaxys	970526
chebi:28978		chebi:19618	chebi:1136		(2E,4Z)-6-(4-chlorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid		2-Hydroxy-6-oxo-6-(4'-chlorophenyl)-hexa-2,4-dienoate	OC(=O)C(\\O)=C/C=C\\C(=O)c1ccc(Cl)cc1	InChI=1S/C12H9ClO4/c13-9-6-4-8(5-7-9)10(14)2-1-3-11(15)12(16)17/h1-7,15H,(H,16,17)/b2-1-,11-3+	C12H9ClO4	252.65000	BKVFPMUIZMNOHF-QRLZPCCQSA-N	(2E,4Z)-6-(4-chlorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid		chebi:79020	chebi:35960	chebi:49302		um-bbd_compid	c0180;	;kegg	C06587;	;pmid	12430413	15480459;	;formula	C12H9ClO4
chebi:84196				3-hydroxy fatty acid anion		3-hydroxy fatty acid	OC([*])CC([O-])=O	C3H4O3R		chebi:59835		formula	C3H4O3R
chebi:75675				delphinidin 3-O-(6-O-(Z)-4-coumaroyl-beta-D-glucoside)		611.52700	C30H27O14	DHTPVCYNNWQRMN-LHRGPQAGSA-O	O[C@@H]1[C@@H](COC(=O)\\C=C/c2ccc(O)cc2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O	5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl 6-O-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside	delfinidin 3-O-(6-O-(Z)-4-coumaroyl-beta-D-glucoside)	InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t23-,26-,27+,28-,30-/m1/s1	delfinidin 3-O-(6-O-(Z)-p-coumaroyl-beta-D-glucoside)		chebi:22798	chebi:36087		reaxys	9605464;	;formula	C30H27O14
chebi:104219				2,6-bis(2-furanyl)-4-methyl-3-propyl-4-piperidinol		KRWCRLSHEPHBQC-UHFFFAOYSA-N	InChI=1S/C17H23NO3/c1-3-6-12-16(15-8-5-10-21-15)18-13(11-17(12,2)19)14-7-4-9-20-14/h4-5,7-10,12-13,16,18-19H,3,6,11H2,1-2H3	289.370	CCCC1C(NC(CC1(C)O)C2=CC=CO2)C3=CC=CO3	C17H23NO3		chebi:18000		lincs	LSM-15583;	;formula	C17H23NO3
chebi:73854				1-(10Z-heptadecenoyl)-sn-glycero-3-phosphocholine		XBGIMYLOTRDXPK-AGXIJRPPSA-N	LysoPC(17:1(10Z)/0:0)	lysophosphatidylcholine(17:1(10Z)/0:0)	1-(10Z-heptadecenoyl)-sn-glycero-3-phosphocholine	InChI=1S/C25H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h10-11,24,27H,5-9,12-23H2,1-4H3/b11-10-/t24-/m1/s1	LPC 17:1(10Z)/0:0	LPC(17:1(10Z)/0:0)	507.64080	C25H50NO7P	LysoPC 17:1(10Z)/0:0	(2R)-3-[(10Z)-heptadec-10-enoyloxy]-2-hydroxypropyl 2-(trimethylammonio)ethyl phosphate	CCCCCC\\C=C/CCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C	PC 17:1(10Z)/0:0	PC(17:1(10Z)/0:0)		chebi:73853	chebi:17504		formula	C25H50NO7P;	;lipid_maps_instance	LMGP01050002
chebi:99684				(2R,3R,4R)-2-cyano-4-(hydroxymethyl)-N-(2-methoxyphenyl)-3-phenyl-1-azetidinecarboxamide		337.373	MOIIHOSYSQGYMW-XYJFISCASA-N	COC1=CC=CC=C1NC(=O)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=CC=C3)CO	C19H19N3O3	InChI=1S/C19H19N3O3/c1-25-17-10-6-5-9-14(17)21-19(24)22-15(11-20)18(16(22)12-23)13-7-3-2-4-8-13/h2-10,15-16,18,23H,12H2,1H3,(H,21,24)/t15-,16-,18+/m0/s1				lincs	LSM-11063;	;formula	C19H19N3O3
chebi:70019				(S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chroman-4-one		424.48620	C25H28O6	InChI=1S/C25H28O6/c1-13(2)5-7-18-23(29)19(8-6-14(3)4)25-22(24(18)30)20(28)12-21(31-25)15-9-16(26)11-17(27)10-15/h5-6,9-11,21,26-27,29-30H,7-8,12H2,1-4H3/t21-/m0/s1	OKBQXURKDRNMAB-NRFANRHFSA-N	CC(C)=CCc1c(O)c(CC=C(C)C)c2O[C@@H](CC(=O)c2c1O)c1cc(O)cc(O)c1	Monotesone B	5,7,3',5'-tetrahydroxy-6,8-diprenylflavanone	(2S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-1-benzopyran-4-one		chebi:38742		pmid	21275386;	;reaxys	21312878;	;formula	C25H28O6;	;lipid_maps_instance	LMPK12140186
chebi:16240		chebi:13354	chebi:13355	chebi:5586	chebi:24637	chebi:44812		hydrogen peroxide		dihydrogen dioxide	Hydrogen peroxide	MHAJPDPJQMAIIY-UHFFFAOYSA-N	[OH(OH)]	HYDROGEN PEROXIDE	34.01468	perhydrol	dioxidane	H2O2	InChI=1S/H2O2/c1-2/h1-2H	hydrogen peroxide	dihydrogen(peroxide)	bis(hydridooxygen)(O--O)	dihydrogen peroxide	HOOH	[H]OO[H]	Oxydol		chebi:24837		wikipedia	Hydrogen_peroxide;	;pdbechem	PEO;	;kegg	C00027	D00008;	;formula	H2O2;	;beilstein	3587191;	;molbase	932;	;pmid	9100841	16337875	10455187	8048546	11105916	14679422	7548021	19297450	17020896	7581816	26352695	12867293	18179203	8451754	26365231	19509065	11387393	10849784	19107210	9168257	9202721	17179007	16463018	11318558	17610934	11893576	12934880	18182702	17948137	18443210	18592736	9051670	10557015	16864869	11033421	18306736	19229032	11809417	15133946	8375042	11864786	15298493	9558114	15028418;	;cas	7722-84-1;	;hmdb	HMDB03125;	;gmelin	509;	;metacyc	HYDROGEN-PEROXIDE;	;reaxys	3587191
chebi:67190				carlactone		CC(\\C=C\\C1=C(C)CCCC1(C)C)=C\\OC1OC(=O)C(C)=C1	OTIYLZVFQIMLQH-FRGMPSNRSA-N	302.40790	InChI=1S/C19H26O3/c1-13(12-21-17-11-15(3)18(20)22-17)8-9-16-14(2)7-6-10-19(16,4)5/h8-9,11-12,17H,6-7,10H2,1-5H3/b9-8+,13-12-	carlactone	3-methyl-5-{[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]oxy}furan-2(5H)-one	C19H26O3		chebi:37581		metacyc	CPD-14649;	;formula	C19H26O3;	;pmid	22422982
chebi:73108				O-[(5Z,8Z)-3-hydroxytetradecadienoyl]carnitine		C21H37NO5	InChI=1S/C21H37NO5/c1-5-6-7-8-9-10-11-12-13-14-18(23)15-21(26)27-19(16-20(24)25)17-22(2,3)4/h9-10,12-13,18-19,23H,5-8,11,14-17H2,1-4H3/b10-9-,13-12-	3-{[(5Z,8Z)-3-hydroxytetradeca-5,8-dienoyl]oxy}-4-(trimethylammonio)butanoate	3-{[(5Z,8Z)-3-hydroxytetradeca-5,8-dienoyl]oxy}-4-(trimethylazaniumyl)butanoate	CCCCC\\C=C/C\\C=C/CC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	LVNITLZCNUEXQK-UTJQPWESSA-N	383.52220	5-cis,8-cis-3-hydroxytetradecadienoylcarnitine		chebi:86070		pmid	23315938;	;formula	C21H37NO5
chebi:95894				3-(2-fluorophenyl)-1-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		ZRJLNIRQYSTGIF-DFIYOIEZSA-N	InChI=1S/C27H34FN3O5S/c1-5-6-7-10-21-13-14-26-24(15-21)36-25(19(2)16-31(20(3)18-32)37(26,34)35)17-30(4)27(33)29-23-12-9-8-11-22(23)28/h8-9,11-15,19-20,25,32H,5-6,16-18H2,1-4H3,(H,29,33)/t19-,20+,25-/m0/s1	C27H34FN3O5S	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)NC3=CC=CC=C3F)C)[C@H](C)CO	531.641				lincs	LSM-7273;	;formula	C27H34FN3O5S
chebi:18025		chebi:26283	chebi:14900	chebi:8470		2-hydroxypropyl dihydrogen phosphate		2-hydroxypropyl dihydrogen phosphate	C3H9O5P	156.07432	InChI=1S/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)	1,2-propanediol, 1-phosphate	CC(O)COP(O)(O)=O	PDKDLYHHQBVFJL-UHFFFAOYSA-N	Propane-1,2-diol 1-phosphate				cas	10602-14-9;	;beilstein	1705123;	;kegg	C03894;	;formula	C3H9O5P
chebi:17219		chebi:6464	chebi:14507		limonene-1,2-diol		1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-	1-Methyl-4-(1-methylethenyl)-1,2-cyclohexanediol	Limonene-1,2-diol	p-Menth-8(9)-ene-1,2-diol	170.24872	Menth-8-ene-1,2-diol	InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3	WKZWTZTZWGWEGE-UHFFFAOYSA-N	1-Methyl-4-(1-methylvinyl)cyclohexane-1,2-diol	1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol	CC(=C)C1CCC(C)(O)C(O)C1	C10H18O2	limonene-1,2-diol				beilstein	2553629;	;cas	1946-00-5;	;kegg	C07276	C18020;	;formula	C10H18O2
chebi:2323				4-hydroxy-8-methoxyquinaldic acid		8-Methoxykynurenate	219.19350	4-hydroxy-8-methoxyquinoline-2-carboxylic acid	BXZSKDOPGDPDEG-UHFFFAOYSA-N	COc1cccc2c(O)cc(nc12)C(O)=O	C11H9NO4	8-Methoxy-4-hydroxyquinoline-2-carboxylic acid	InChI=1S/C11H9NO4/c1-16-9-4-2-3-6-8(13)5-7(11(14)15)12-10(6)9/h2-5H,1H3,(H,12,13)(H,14,15)	Xanthurenic acid 8-methyl ether		chebi:26512		cas	2929-14-8;	;kegg	C05830;	;pmid	4886323	5752908	6435892;	;formula	C11H9NO4;	;reaxys	202789
chebi:96562				2-fluoro-N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		KBQBGAWQEUXRRY-IECBHUPTSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@H]1CN(C)C(=O)C3=CC=CC=C3F)[C@H](C)CO	InChI=1S/C26H31FN2O6S/c1-18-15-29(19(2)17-30)36(32,33)25-12-11-20(8-7-13-34-4)14-23(25)35-24(18)16-28(3)26(31)21-9-5-6-10-22(21)27/h5-6,9-12,14,18-19,24,30H,13,15-17H2,1-4H3/t18-,19-,24+/m1/s1	C26H31FN2O6S	518.600				lincs	LSM-7941;	;formula	C26H31FN2O6S
chebi:128165				2-fluoro-N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-methylbenzamide		384.445	CCC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C)C(=O)C3=CC=CC=C3F	JELGKZCIOQUBDC-ZVDOUQERSA-N	InChI=1S/C22H25FN2O3/c1-3-20(27)25-18(21(19(25)14-26)15-9-5-4-6-10-15)13-24(2)22(28)16-11-7-8-12-17(16)23/h4-12,18-19,21,26H,3,13-14H2,1-2H3/t18-,19+,21-/m0/s1	C22H25FN2O3				lincs	LSM-39720;	;formula	C22H25FN2O3
chebi:63095				N-\{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl\}-23-(indol-3-yl)-20-oxo-4,7,10,13,16-pentaoxa-19-azatricosan-1-amide		XFAZZQREFHAALG-UHFFFAOYSA-N	NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12	InChI=1S/C36H52N6O12/c37-35(45)30(9-3-4-14-39-36(46)31-11-12-34(54-31)42(47)48)41-33(44)13-16-49-18-20-51-22-24-53-25-23-52-21-19-50-17-15-38-32(43)10-5-6-27-26-40-29-8-2-1-7-28(27)29/h1-2,7-8,11-12,26,30,40H,3-6,9-10,13-25H2,(H2,37,45)(H,38,43)(H,39,46)(H,41,44)	C36H52N6O12	760.83110	N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-23-(1H-indol-3-yl)-20-oxo-4,7,10,13,16-pentaoxa-19-azatricosan-1-amide		chebi:29347	chebi:46774		pmid	21944756;	;formula	C36H52N6O12
chebi:79261				bhos#22		C[C@@H]1O[C@@H](OCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O	InChI=1S/C19H36O7/c1-14-16(21)13-17(22)19(26-14)25-11-9-7-5-3-2-4-6-8-10-15(20)12-18(23)24/h14-17,19-22H,2-13H2,1H3,(H,23,24)/t14-,15+,16+,17+,19+/m0/s1	3R-hydroxy-13-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tridecanoic acid	(3R)-13-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxytridecanoic acid	376.48490	XUIRIUDIZICRKQ-SEFVSHJNSA-N	C19H36O7		chebi:61355	chebi:25384		smid	bhos%2322%0D;	;cas	1355682-79-9;	;pmid	22239548;	;formula	C19H36O7;	;reaxys	22233439
chebi:51078		chebi:64625		13-sophorosyloxydocosanoate 6',6''-diacetate		13-{[6-O-acetyl-2-O-(6-O-acetyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}docosanoic acid	C38H68O15	LGIFCELMJBBHMO-SGQFWHNCSA-N	CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O	hydroxydocosanoic acid sophoroside	13-((2'-O beta-D-glucopyranosyl beta-D-glucopyranosyl)oxy)docosanoic acid 6',6''-diacetate	13-{[6-O-acetyl-2-O-(6-O-acetyl-beta-D-glucopyranosyl)-beta-D- glucopyranosyl]oxy}docosanoic acid	InChI=1S/C38H68O15/c1-4-5-6-7-11-14-17-20-27(21-18-15-12-9-8-10-13-16-19-22-30(41)42)50-38-36(34(46)32(44)29(52-38)24-49-26(3)40)53-37-35(47)33(45)31(43)28(51-37)23-48-25(2)39/h27-29,31-38,43-47H,4-24H2,1-3H3,(H,41,42)/t27?,28-,29-,31-,32-,33+,34+,35-,36-,37+,38-/m1/s1	sophorosyloxydocosanoate	764.93752				beilstein	1278868;	;formula	C38H68O15;	;lipid_maps_instance	LMFA13020003;	;cas	20246-59-7;	;pmid	422563	6213610;	;metacyc	DIGLUCODIACETYL-DOCOSANOATE
chebi:121959				(2R,4R)-4-(1-acetyl-3-indolyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(phenylmethyl)-3,4-dihydro-2H-pyran-6-carboxamide		510.581	CC(=O)N1C=C(C2=CC=CC=C21)[C@@H]3C[C@@H](OC(=C3)C(=O)NCC4=CC=CC=C4)OCC5=CC=C(C=C5)CO	HTBWZVXYGBAYPV-SETSBSEESA-N	C31H30N2O5	InChI=1S/C31H30N2O5/c1-21(35)33-18-27(26-9-5-6-10-28(26)33)25-15-29(31(36)32-17-22-7-3-2-4-8-22)38-30(16-25)37-20-24-13-11-23(19-34)12-14-24/h2-15,18,25,30,34H,16-17,19-20H2,1H3,(H,32,36)/t25-,30+/m0/s1				lincs	LSM-33402;	;formula	C31H30N2O5
chebi:102574				LSM-13921		C[C@@H](C1=CC=CC=C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@@H]2N3CCC(F)(F)F)CO	LOVSINJIWNBKBE-SJRSHZEHSA-N	InChI=1S/C23H26F3N3O3/c1-14(15-6-3-2-4-7-15)27-22(32)20-16(13-30)18-12-29-17(8-5-9-19(29)31)21(20)28(18)11-10-23(24,25)26/h2-9,14,16,18,20-21,30H,10-13H2,1H3,(H,27,32)/t14-,16+,18+,20-,21-/m0/s1	449.467	C23H26F3N3O3		chebi:46770		lincs	LSM-13921;	;formula	C23H26F3N3O3
chebi:130687				1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO	568.687	InChI=1S/C29H36N4O6S/c1-19-16-33(20(2)18-34)28(35)15-22-14-23(31-40(4,37)38)12-13-26(22)39-27(19)17-32(3)29(36)30-25-11-7-9-21-8-5-6-10-24(21)25/h5-14,19-20,27,31,34H,15-18H2,1-4H3,(H,30,36)/t19-,20-,27-/m0/s1	PFQWGWQENUDDJX-OSOCVKALSA-N	C29H36N4O6S				lincs	LSM-42236;	;formula	C29H36N4O6S
chebi:64285				(-)-bornyl diphosphate(3-)		VZPAJODTZAAANV-QXFUBDJGSA-K	(2R,4S)-bornyl diphosphate	InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/t7-,8+,10+/m0/s1	311.18530	CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OP([O-])(=O)OP([O-])([O-])=O	C10H17O7P2				formula	C10H17O7P2
chebi:96331				1-[[(2R,3S)-8-(2-cyclopropylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		442.552	MNKHAAOLWRLKCW-FIKGOQFSSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CC3)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	InChI=1S/C24H34N4O4/c1-15(2)26-24(31)27(5)13-21-16(3)12-28(17(4)14-29)23(30)20-10-19(9-8-18-6-7-18)11-25-22(20)32-21/h10-11,15-18,21,29H,6-7,12-14H2,1-5H3,(H,26,31)/t16-,17-,21-/m0/s1	C24H34N4O4		chebi:35618		lincs	LSM-7710;	;formula	C24H34N4O4
chebi:130292				LSM-41841		408.466	UMQKOXBCRQKPPG-YADHBBJMSA-N	InChI=1S/C24H25FN2O3/c1-3-4-17-5-7-18(8-6-17)22-21(13-28)27(16(2)29)24(22)14-26(15-24)23(30)19-9-11-20(25)12-10-19/h3-12,21-22,28H,13-15H2,1-2H3/t21-,22+/m1/s1	C24H25FN2O3	CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)C4=CC=C(C=C4)F)C(=O)C)CO				lincs	LSM-41841;	;formula	C24H25FN2O3
chebi:121334				2-(2,5-dichlorophenyl)sulfonyl-N-methyl-N-[(2-methylphenyl)methyl]ethanamine		InChI=1S/C17H19Cl2NO2S/c1-13-5-3-4-6-14(13)12-20(2)9-10-23(21,22)17-11-15(18)7-8-16(17)19/h3-8,11H,9-10,12H2,1-2H3	FGXJBGBJAVEIJE-UHFFFAOYSA-N	372.311	CC1=CC=CC=C1CN(C)CCS(=O)(=O)C2=C(C=CC(=C2)Cl)Cl	C17H19Cl2NO2S		chebi:35358		lincs	LSM-32777;	;formula	C17H19Cl2NO2S
chebi:124674				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		540.675	C25H40N4O7S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	BYWNQMINTGNSGE-MSYCTHLASA-N	InChI=1S/C25H40N4O7S/c1-18-15-29(19(2)17-30)25(32)14-20-13-21(26-24(31)7-8-28-9-11-35-12-10-28)5-6-22(20)36-23(18)16-27(3)37(4,33)34/h5-6,13,18-19,23,30H,7-12,14-17H2,1-4H3,(H,26,31)/t18-,19+,23+/m1/s1				lincs	LSM-36116;	;formula	C25H40N4O7S
chebi:96869				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		509.621	InChI=1S/C23H35N5O6S/c1-17-12-28(18(2)15-29)23(30)6-5-11-27-13-19(24-25-27)16-34-22(17)14-26(3)35(31,32)21-9-7-20(33-4)8-10-21/h7-10,13,17-18,22,29H,5-6,11-12,14-16H2,1-4H3/t17-,18-,22-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)N=N2)[C@@H](C)CO	C23H35N5O6S	AWVASGRLDZTAAI-SPEDKVCISA-N		chebi:24995		lincs	LSM-8248;	;formula	C23H35N5O6S
chebi:129835				LSM-41386		KKWAEGUSNQIREC-ZGFYZEPBSA-N	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20+,21+,22+/m1/s1	C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC	473.563		chebi:24995		lincs	LSM-41386;	;formula	C25H35N3O6
chebi:66183				taiwanhomoflavone-B		InChI=1S/C32H24O10/c1-15-20(34)11-25-28(30(15)37)21(35)12-24(41-25)17-5-9-19(10-6-17)40-32-27(39-2)14-26-29(31(32)38)22(36)13-23(42-26)16-3-7-18(33)8-4-16/h3-12,14,23,33-34,37-38H,13H2,1-2H3	5,7-dihydroxy-2-(4-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-3,4-dihydro-2H-chromen-6-yl]oxy}phenyl)-6-methyl-4H-chromen-4-one	COc1cc2OC(CC(=O)c2c(O)c1Oc1ccc(cc1)-c1cc(=O)c2c(O)c(C)c(O)cc2o1)c1ccc(O)cc1	QNXAIIZZUIKOEY-UHFFFAOYSA-N	C32H24O10	568.52700		chebi:25241		pmid	12499600;	;formula	C32H24O10;	;reaxys	9309381
chebi:92252				(1,2-dimethyl-3-indolyl)-diphenyl-sulfanylidenephosphorane		InChI=1S/C22H20NPS/c1-17-22(20-15-9-10-16-21(20)23(17)2)24(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16H,1-2H3	C22H20NPS	WDONIORMRMFDPK-UHFFFAOYSA-N	CC1=C(C2=CC=CC=C2N1C)P(=S)(C3=CC=CC=C3)C4=CC=CC=C4	361.442				lincs	LSM-2304;	;formula	C22H20NPS
chebi:110185				6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-isobenzofuran-1-one		CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3	413.421	C22H23NO7	AKNNEGZIBPJZJG-UHFFFAOYSA-N	InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3				lincs	LSM-21629;	;formula	C22H23NO7
chebi:116643				3-nitro-N-[(3-sulfamoylanilino)-sulfanylidenemethyl]benzamide		C14H12N4O5S2	InChI=1S/C14H12N4O5S2/c15-25(22,23)12-6-2-4-10(8-12)16-14(24)17-13(19)9-3-1-5-11(7-9)18(20)21/h1-8H,(H2,15,22,23)(H2,16,17,19,24)	380.402	C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NC(=S)NC2=CC(=CC=C2)S(=O)(=O)N	IULSTWYXVCZOLW-UHFFFAOYSA-N				lincs	LSM-28098;	;formula	C14H12N4O5S2
chebi:115103				6-(2,5-dimethoxyphenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine		InChI=1S/C21H22N4O3S/c1-13(2)28-16-7-5-6-14(10-16)20-22-23-21-25(20)24-18(12-29-21)17-11-15(26-3)8-9-19(17)27-4/h5-11,13H,12H2,1-4H3	410.491	CC(C)OC1=CC=CC(=C1)C2=NN=C3N2N=C(CS3)C4=C(C=CC(=C4)OC)OC	C21H22N4O3S	BJHKYFFVKNFAFN-UHFFFAOYSA-N				lincs	LSM-26564;	;formula	C21H22N4O3S
chebi:92575				1-tert-butyl-5-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-pyrazolo[3,4-d]pyrimidinone		C17H18ClFN4O	MBRANMZHQLADBH-UHFFFAOYSA-N	InChI=1S/C17H18ClFN4O/c1-10-5-6-13(18)12(14(10)19)8-22-9-20-15-11(16(22)24)7-21-23(15)17(2,3)4/h5-7,9H,8H2,1-4H3	348.803	CC1=C(C(=C(C=C1)Cl)CN2C=NC3=C(C2=O)C=NN3C(C)(C)C)F				lincs	LSM-2722;	;formula	C17H18ClFN4O
chebi:58932				Zwitterionic polysialic acid acetylated at O-9		OR(C11H14NO8R3)n				formula	OR(C11H14NO8R3)n
chebi:126614				N-[[(4S,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-cyclopropyl-N-methylacetamide		490.657	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)CC4CC4)[C@@H](C)CO	C26H38N2O5S	InChI=1S/C26H38N2O5S/c1-18-15-28(19(2)17-29)34(31,32)25-12-11-22(21-7-5-4-6-8-21)14-23(25)33-24(18)16-27(3)26(30)13-20-9-10-20/h7,11-12,14,18-20,24,29H,4-6,8-10,13,15-17H2,1-3H3/t18-,19-,24-/m0/s1	NXVHKURFMFTURR-JXQFQVJHSA-N		chebi:35618		lincs	LSM-38177;	;formula	C26H38N2O5S
chebi:94539				4-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol		CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC=C(C=C3)O	281.353	InChI=1S/C17H19N3O/c1-13-2-4-14(5-3-13)20(12-17-18-10-11-19-17)15-6-8-16(21)9-7-15/h2-9,21H,10-12H2,1H3,(H,18,19)	LBXLJKWLYGGOTD-UHFFFAOYSA-N	C17H19N3O				lincs	LSM-5372;	;formula	C17H19N3O
chebi:106371				1-[[(2S,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		C26H38N4O5	LOALBDSDXWHRAT-NNMXDRDESA-N	486.605	CCCNC(=O)N(C)C[C@@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CC3(CCCC3)O)[C@H](C)CO)C	InChI=1S/C26H38N4O5/c1-5-12-27-25(33)29(4)16-22-18(2)15-30(19(3)17-31)24(32)21-13-20(14-28-23(21)35-22)8-11-26(34)9-6-7-10-26/h13-14,18-19,22,31,34H,5-7,9-10,12,15-17H2,1-4H3,(H,27,33)/t18-,19+,22+/m0/s1		chebi:35618		lincs	LSM-17730;	;formula	C26H38N4O5
chebi:109997				(2S)-2-[(4R,5R)-5-[(dimethylamino)methyl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		WPCNIHGKOXVEOP-UWVAXJGDSA-N	408.557	InChI=1S/C21H32N2O4S/c1-15(2)7-8-18-9-10-21-19(11-18)27-20(13-22(5)6)16(3)12-23(17(4)14-24)28(21,25)26/h9-11,15-17,20,24H,12-14H2,1-6H3/t16-,17+,20+/m1/s1	C21H32N2O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@H]1CN(C)C)[C@@H](C)CO		chebi:35618		lincs	LSM-21424;	;formula	C21H32N2O4S
chebi:119194				LSM-30643		527.678	CCS(=O)(=O)N(C)C[C@H]1[C@H](CN(C(=O)C2=C(C3=CC=CC=C3CO1)C4=CC=CC=C4N2C)[C@@H](C)CO)C	DWJGCUYEXVCCPK-RLSLOFABSA-N	InChI=1S/C28H37N3O5S/c1-6-37(34,35)29(4)16-25-19(2)15-31(20(3)17-32)28(33)27-26(22-12-8-7-11-21(22)18-36-25)23-13-9-10-14-24(23)30(27)5/h7-14,19-20,25,32H,6,15-18H2,1-5H3/t19-,20-,25-/m0/s1	C28H37N3O5S		chebi:46867		lincs	LSM-30643;	;formula	C28H37N3O5S
chebi:103771				N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		MOSVBDAIGOGSPE-HZTMJRFTSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3	581.810	C30H51N3O6S	InChI=1S/C30H51N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h14-15,17,22-25,29,31,34H,6-13,16,18-21H2,1-5H3/t22-,23+,24-,29+/m1/s1		chebi:24995		lincs	LSM-15115;	;formula	C30H51N3O6S
chebi:96137				N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		552.641	YBZIDMTZSSULOY-JVAFGIKQSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3)O[C@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@@H](C)CO	InChI=1S/C29H32N2O7S/c1-19-15-31(20(2)17-32)39(34,35)28-12-10-22(21-7-5-4-6-8-21)13-26(28)38-27(19)16-30(3)29(33)23-9-11-24-25(14-23)37-18-36-24/h4-14,19-20,27,32H,15-18H2,1-3H3/t19-,20+,27+/m1/s1	C29H32N2O7S				lincs	LSM-7516;	;formula	C29H32N2O7S
chebi:72171				phosphatidylserine O-30:2(1-)		phosphatidylserine(O-30:2)	PS(O-30:2)	688.8922	C36H67NO9P	PS O-30:2	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C36H67NO9P
chebi:83007				(2S)-1-O-(9Z,12Z)-octadecadienoyl-2-O-(7Z,10Z)-hexadecadienoyl-3-O-(alpha-D-galactopyranosyl(1->6)-beta-D-galactopyranosyl)-sn-glycerol		MIALTXUVFRNKOW-PDHGYAATSA-N	InChI=1S/C49H84O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11-14,17-19,22,37-39,42-50,53-58H,3-10,15-16,20-21,23-36H2,1-2H3/b13-11-,14-12-,18-17-,22-19-/t37-,38-,39-,42+,43+,44+,45+,46-,47-,48-,49+/m1/s1	(2S)-3-{[6-O-(alpha-D-galactopyranosyl)-beta-D-galactopyranosyl]oxy}-2-[(7Z,10Z)-hexadeca-7,10-dienoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC\\C=C/C\\C=C/CCCCC	913.18230	C49H84O15				reaxys	7406228;	;formula	C49H84O15
chebi:46796				pentafluorobenzoic acid		2,3,4,5,6-Pentafluorobenzoic acid	OC(=O)c1c(F)c(F)c(F)c(F)c1F	InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)	YZERDTREOUSUHF-UHFFFAOYSA-N	pentafluorobenzoic acid	212.07370	Perfluorobenzoic acid	C7HF5O2				cas	602-94-8;	;beilstein	2054395;	;formula	C7HF5O2
chebi:105866				N-(cinnamylideneamino)-2-(4-methoxyanilino)acetamide		C18H19N3O2	309.363	POAXCXKNVAVZQP-UHFFFAOYSA-N	COC1=CC=C(C=C1)NCC(=O)NN=CC=CC2=CC=CC=C2	InChI=1S/C18H19N3O2/c1-23-17-11-9-16(10-12-17)19-14-18(22)21-20-13-5-8-15-6-3-2-4-7-15/h2-13,19H,14H2,1H3,(H,21,22)				lincs	LSM-17227;	;formula	C18H19N3O2
chebi:5193				Funtumine		317.509	Funtumine	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C21H35NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12,22H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1	POWBIOMTXFDIOP-SYBPFIFISA-N	C21H35NO				cas	474-45-3;	;kegg	C10806;	;knapsack	C00002249;	;formula	C21H35NO
chebi:91325				5-[2-methyl-5-[oxo-[3-(trifluoromethyl)anilino]methyl]anilino]-3-pyridinecarboxamide		C21H17F3N4O2	InChI=1S/C21H17F3N4O2/c1-12-5-6-13(8-18(12)27-17-7-14(19(25)29)10-26-11-17)20(30)28-16-4-2-3-15(9-16)21(22,23)24/h2-11,27H,1H3,(H2,25,29)(H,28,30)	SAAYRHKJHDIDPH-UHFFFAOYSA-N	414.381	CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)NC3=CN=CC(=C3)C(=O)N		chebi:22702		lincs	LSM-1003;	;formula	C21H17F3N4O2
chebi:18400		chebi:1112	chebi:19592	chebi:14419		2-hydroxy-1,4-benzoquinone		InChI=1S/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H	C6H4O3	GPLIMIJPIZGPIF-UHFFFAOYSA-N	OC1=CC(=O)C=CC1=O	Hydroxybenzoquinone	2-hydroxycyclohexa-2,5-diene-1,4-dione	2-Hydroxy-p-benzoquinone	2-hydroxy-1,4-benzoquinone	2-Hydroxy-1,4-benzoquinone	124.09416		chebi:67273		wikipedia	Hydroxy-1\,4-benzoquinone;	;um-bbd_compid	c0598;	;kegg	C07103;	;formula	C6H4O3;	;cas	2474-72-8;	;pmid	1899343	2801212;	;reaxys	1929846
chebi:83048				4,4'-diaponeurosporenoic acid		(2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoic acid	CC(C)=CCC\\C(C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)C(O)=O	InChI=1S/C30H40O2/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29(7)30(31)32/h8-9,11-16,18-23H,10,17H2,1-7H3,(H,31,32)/b9-8+,18-11+,19-12+,22-13+,25-15+,26-16+,27-20+,28-21+,29-23+	C30H40O2	432.63740	NXJSQJIGCCIMAE-ORIYTCASSA-N		chebi:79020		kegg	C16146;	;formula	C30H40O2;	;reaxys	22781657;	;pmid	15933032;	;knapsack	C00023144;	;metacyc	CPD-9913
chebi:69204				fellutamide C		CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)NC([C@H](O)CC(N)=O)C(=O)NC(C=O)C(C)C	DRAFAQFSRNBNLD-UDWHBACZSA-N	C28H51N5O8	585.73320	InChI=1S/C28H51N5O8/c1-4-5-6-7-8-9-10-11-12-13-19(35)14-25(39)31-20(15-23(29)37)27(40)33-26(22(36)16-24(30)38)28(41)32-21(17-34)18(2)3/h17-22,26,35-36H,4-16H2,1-3H3,(H2,29,37)(H2,30,38)(H,31,39)(H,32,41)(H,33,40)/t19-,20+,21?,22-,26?/m1/s1		chebi:17478	chebi:35681	chebi:35779		pmid	21761939;	;formula	C28H51N5O8;	;reaxys	21761478
chebi:104275				N-[(5S,6R,9S)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)F	InChI=1S/C28H36FN3O4/c1-18-14-32(15-20-6-5-7-22(29)12-20)19(2)17-36-25-13-23(30-27(33)21-8-9-21)10-11-24(25)28(34)31(3)16-26(18)35-4/h5-7,10-13,18-19,21,26H,8-9,14-17H2,1-4H3,(H,30,33)/t18-,19+,26-/m1/s1	497.603	C28H36FN3O4	FZYPJVOXNKMGKY-UYXZNNOOSA-N		chebi:24995		lincs	LSM-15640;	;formula	C28H36FN3O4
chebi:53055				6-(alpha-D-glucosaminyl)-O-acyl-1-phosphatidyl-1D-myo-inositol		6-(alpha-D-glucosaminyl)-O-acyl-1-phosphatidyl-1D-myo-inositols		chebi:17049		
chebi:57311				(1-hydroxycyclohexyl)acetyl-CoA(4-)		C29H44N7O18P3S	903.68200	(1-hydroxycyclohexan-1-yl)acetyl-CoA	PWNCFVRYBIYOCK-SVHODSNWSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(1-hydroxycyclohexyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl]diphosphate}	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1(O)CCCCC1	InChI=1S/C29H48N7O18P3S/c1-28(2,23(40)26(41)32-9-6-18(37)31-10-11-58-19(38)12-29(42)7-4-3-5-8-29)14-51-57(48,49)54-56(46,47)50-13-17-22(53-55(43,44)45)21(39)27(52-17)36-16-35-20-24(30)33-15-34-25(20)36/h15-17,21-23,27,39-40,42H,3-14H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,21-,22-,23+,27-/m1/s1		chebi:58342		formula	C29H44N7O18P3S
chebi:4037				Cymarin		XQCGNURMLWFQJR-ZNDDOCHDSA-N	Cymarin	CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@H]1O	C30H44O9	InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1	Strophanthidin 3-O-beta-D-cymaroside	548.666		chebi:38092		cas	508-77-0;	;kegg	C08859;	;knapsack	C00003613;	;formula	C30H44O9
chebi:75157				5'-d[TC]-3'		2'-deoxycytidylyl-(5'->3')-thymidine	Thymidylyl-3',5',2'-deoxycytidine	5'-d(*tp*c)-3'	C19H26N5O11P	531.41040	Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3ccc(N)nc3=O)[C@@H](CO)O2)c(=O)[nH]c1=O	dTpdC	5'dTdC3'	2'-Deoxycytidylyl-(3',5')-thymidylic(5')acid	JOORWUINAFDIEP-SWTKMSQOSA-N	InChI=1S/C19H26N5O11P/c1-9-6-24(19(29)22-17(9)27)16-5-11(12(7-25)33-16)35-36(30,31)32-8-13-10(26)4-15(34-13)23-3-2-14(20)21-18(23)28/h2-3,6,10-13,15-16,25-26H,4-5,7-8H2,1H3,(H,30,31)(H2,20,21,28)(H,22,27,29)/t10-,11-,12+,13+,15+,16+/m0/s1	TpdC	Thymidylyl-(3'-5')-deoxycytidine	[3']thymidylic acid-(2'-deoxycytidin-5'-yl ester)				cas	5178-19-8;	;pdb	2OK0;	;pmid	17512945;	;formula	C19H26N5O11P;	;reaxys	72797
chebi:52151				benzylpenicillin benethamine		InChI=1S/C16H18N2O4S.C15H17N/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,16H,11-13H2/t11-,12+,14-;/m1./s1	benethamine penicillin	Benethamine penicillin	benethamine penicillin G	penicilina-benetamina	545.69200	[H][N+]([H])(CCc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O	N-benzyl-2-phenylethanaminium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	benethaminum penicillinum	N-benzyl-2-phenylethanaminium 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate	JAQPGQYDZJZOIN-LQDWTQKMSA-N	penicillin G benethamine	C31H35N3O4S	benethamine penicilline				beilstein	3883298;	;cas	751-84-8;	;formula	C31H35N3O4S;	;patent	GB732559
chebi:124787				N-[(2S,3R,6R)-6-[2-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(3-pyridinyl)acetamide		431.486	InChI=1S/C21H29N5O5/c1-13-20(14(2)31-26-13)25-21(29)23-9-7-16-5-6-17(18(12-27)30-16)24-19(28)10-15-4-3-8-22-11-15/h3-4,8,11,16-18,27H,5-7,9-10,12H2,1-2H3,(H,24,28)(H2,23,25,29)/t16-,17-,18-/m1/s1	CC1=C(C(=NO1)C)NC(=O)NCC[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)CC3=CN=CC=C3	LEDFMEUSPBTDMF-KZNAEPCWSA-N	C21H29N5O5				lincs	LSM-36229;	;formula	C21H29N5O5
chebi:34950				Rifamycin Z		InChI=1S/C35H41NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,38,40-43H,1-7H3,(H,36,45)/b9-8+,14-10-,15-11+/t13-,16+,18+,19+,20-,26-,28+,29+,33-/m0/s1	Rifamycin Z	C[C@@H]1[C@@H](O)[C@@H]2\\C=C(C)\\C(=O)c3c(O)c(C)c(O)c4C(=O)C(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC2=O)=CC(=O)c34	OPAMTDKYMHWYPP-HSEBVMCKSA-N	C35H41NO11	651.701		chebi:24995		cas	79486-49-0;	;kegg	C14723;	;knapsack	C00018369;	;formula	C35H41NO11
chebi:58018				N(5)-formyl-5,6,7,8-tetrahydromethanopterin(3-)		N(5)-formyl-5,6,7,8-tetrahydromethanopterin trianion	801.66890	RMPHWTMYCVTPKB-QZQIFXBMSA-K	[H][C@](C)(Nc1ccc(C[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@]([H])(CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1N(C=O)c2c(N[C@@]1([H])C)nc(N)[nH]c2=O	N(5)-formyl-5,6,7,8-tetrahydromethanopterin	InChI=1S/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,34,35,36,46)/p-3/t13-,14+,17+,18-,19+,20-,22?,24+,25-,26-,30+/m1/s1	1-[4-({(1R)-1-[(7S)-2-amino-5-formyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]-1-deoxy-5-O-[5-O-({[(1S)-1,3-dicarboxylatopropyl]oxy}phosphinato)-alpha-D-ribofuranosyl]-D-ribitol	C31H42N6O17P		chebi:28965		formula	C31H42N6O17P
chebi:112156				2-[(4-chlorophenyl)sulfonyl-methylamino]acetic acid (2-anilino-2-oxoethyl) ester		InChI=1S/C17H17ClN2O5S/c1-20(26(23,24)15-9-7-13(18)8-10-15)11-17(22)25-12-16(21)19-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,19,21)	CN(CC(=O)OCC(=O)NC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)Cl	UPNKRERTQUBBIN-UHFFFAOYSA-N	C17H17ClN2O5S	396.847		chebi:23643		lincs	LSM-23568;	;formula	C17H17ClN2O5S
chebi:63727				cis-4-hydroxy-L-proline zwitterion		131.12990	cis-4-hydroxy-L-proline	C5H9NO3	InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1	(2S,4S)-4-hydroxypyrrolidinium-2-carboxylate	PMMYEEVYMWASQN-IMJSIDKUSA-N	O[C@@H]1C[NH2+][C@@H](C1)C([O-])=O				formula	C5H9NO3
chebi:63738				diadenosyl tetraphosphate		diadenosyl tetraphosphates		chebi:64603		
chebi:8346				potassium iodide		NLKNQRATVPKPDG-UHFFFAOYSA-M	K.I	Kaliumiodid	IK	[K+].[I-]	InChI=1S/HI.K/h1H;/q;+1/p-1	potassium iodide	KI	166.00277	Potassium iodide				cas	7681-11-0;	;wikipedia	Potassium_Iodide;	;kegg	D01016	C08219;	;pmid	23793210	11004629	24044784	24635765	15206581	23475155;	;formula	K.I	IK
chebi:82957				3-hydroxyisovalerate		beta-hydroxyisovalerate	CC(C)(O)CC([O-])=O	3-hydroxy-3-methylbutanoate	AXFYFNCPONWUHW-UHFFFAOYSA-M	117.12370	InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)/p-1	C5H9O3	3-hydroxy-3-methylbutyrate		chebi:36059		formula	C5H9O3
chebi:51843				alpha-bromoketone		alpha-bromoketones		chebi:51839	chebi:51842		formula	
chebi:106000				1-[4-(2-fluorophenyl)-2-thiazolyl]-5-(trifluoromethyl)-4-pyrazolecarboxylic acid ethyl ester		TXHRFMAJDMMYJQ-UHFFFAOYSA-N	CCOC(=O)C1=C(N(N=C1)C2=NC(=CS2)C3=CC=CC=C3F)C(F)(F)F	InChI=1S/C16H11F4N3O2S/c1-2-25-14(24)10-7-21-23(13(10)16(18,19)20)15-22-12(8-26-15)9-5-3-4-6-11(9)17/h3-8H,2H2,1H3	C16H11F4N3O2S	385.338				lincs	LSM-17361;	;formula	C16H11F4N3O2S
chebi:131366				disodium tetraborate decahydrate		Sodium biborate decahydrate	Sodium borate	Sodium pyroborate decahydrate	Borax	Sodium tetraborate decahydrate	B4H24Na2O19	WGXQAZYFZVZEGQ-UHFFFAOYSA-N	Sodium borate decahydrate	Sodium tetraborate	Borax decahydrate	O1B(O[B-]2(OB(O[B-]1(O[H])O2)O[H])O[H])O[H].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O	417.403	Na2[B4O5(OH)4].10H2O	InChI=1S/B4H4O9.2Na.10H2O/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3;;;;;;;;;;;;/h5-8H;;;10*1H2/q-2;2*+1;;;;;;;;;;	sodium 1,3,5,7-tetrahydroxybicyclo[3.3.1]tetraboroxane-1,5-diide--water (1/10)				wikipedia	Borax;	;formula	B4H24Na2O19;	;cas	1303-96-4;	;metacyc	CPD0-2506;	;reaxys	22037092	14639166	16805101;	;pmid	26891456	25159521
chebi:113769				3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		InChI=1S/C26H34N4O6/c1-16-12-30(17(2)14-31)25(32)19-7-6-8-20(28(3)4)24(19)36-23(16)13-29(5)26(33)27-18-9-10-21-22(11-18)35-15-34-21/h6-11,16-17,23,31H,12-15H2,1-5H3,(H,27,33)/t16-,17+,23-/m1/s1	DFCREXDAKHJSKD-SAHWJRBASA-N	C26H34N4O6	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	498.572				lincs	LSM-25201;	;formula	C26H34N4O6
chebi:107045				[3-[(3-chlorophenyl)methyl]-1-[3-(4-methoxyphenyl)prop-2-enyl]-3-piperidinyl]methanol		COC1=CC=C(C=C1)C=CCN2CCCC(C2)(CC3=CC(=CC=C3)Cl)CO	385.928	InChI=1S/C23H28ClNO2/c1-27-22-10-8-19(9-11-22)6-3-13-25-14-4-12-23(17-25,18-26)16-20-5-2-7-21(24)15-20/h2-3,5-11,15,26H,4,12-14,16-18H2,1H3	KETQGNPDHAUPMQ-UHFFFAOYSA-N	C23H28ClNO2				lincs	LSM-18399;	;formula	C23H28ClNO2
chebi:92155				3-[(2-hydroxyphenyl)hydrazinylidene]-1-prop-2-enyl-2-indolone		C=CCN1C2=CC=CC=C2C(=NNC3=CC=CC=C3O)C1=O	293.321	C17H15N3O2	AWQSKLYWVWEYKB-UHFFFAOYSA-N	InChI=1S/C17H15N3O2/c1-2-11-20-14-9-5-3-7-12(14)16(17(20)22)19-18-13-8-4-6-10-15(13)21/h2-10,18,21H,1,11H2				lincs	LSM-2179;	;formula	C17H15N3O2
chebi:9674				triazolam		8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine	Halcion	InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3	Cc1nnc2CN=C(c3ccccc3Cl)c3cc(Cl)ccc3-n12	C17H12Cl2N4	JOFWLTCLBGQGBO-UHFFFAOYSA-N	343.20954				wikipedia	Triazolam;	;beilstein	1226643;	;kegg	D00387;	;formula	C17H12Cl2N4;	;cas	28911-01-5;	;drugbank	DB00897
chebi:97753				LSM-9132		YLVWKLWKMUPGPR-BSRJHKFKSA-N	528.586	InChI=1S/C25H31F3N2O5S/c1-17-12-30(18(2)14-31)24(32)22-11-7-6-10-21(22)20-9-5-4-8-19(20)15-35-23(17)13-29(3)36(33,34)16-25(26,27)28/h4-11,17-18,23,31H,12-16H2,1-3H3/t17-,18-,23-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)CC(F)(F)F)[C@@H](C)CO	C25H31F3N2O5S				lincs	LSM-9132;	;formula	C25H31F3N2O5S
chebi:34378				4-(2-Phenylethyl)phenol		YTLSTADDHMJUMW-UHFFFAOYSA-N	4-(2-Phenylethyl)phenol	198.261	InChI=1S/C14H14O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11,15H,6-7H2	C14H14O	4-Phenethylphenol	Oc1ccc(CCc2ccccc2)cc1				cas	6335-83-7;	;kegg	C14340;	;formula	C14H14O
chebi:2635				Amidosulfuron		InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)	Amidosulfuron	COc1cc(OC)nc(NC(=O)NS(=O)(=O)N(C)S(C)(=O)=O)n1	CTTHWASMBLQOFR-UHFFFAOYSA-N	369.377	C9H15N5O7S2		chebi:35618		cas	120923-37-7;	;kegg	C10933;	;formula	C9H15N5O7S2
chebi:68314				2-O-acetylcrinamabine Trifluoroacetic acid		InChI=1S/C18H21NO6.C2HF3O2/c1-10(20)25-13-2-3-18(22)17(16(13)21)4-5-19(18)8-11-6-14-15(7-12(11)17)24-9-23-14;3-2(4,5)1(6)7/h6-7,13,16,21-22H,2-5,8-9H2,1H3;(H,6,7)/t13-,16-,17+,18-;/m0./s1	C20H22F3NO8	CBNKNPJYMOTYPO-RQOHTHCISA-N	461.38580	OC(=O)C(F)(F)F.CC(=O)O[C@H]1CC[C@@]2(O)N3CC[C@]2([C@H]1O)c1cc2OCOc2cc1C3				pmid	21314165;	;formula	C20H22F3NO8
chebi:83903				UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl-L-lysinate(3-)		WXBLSQNZKMJACT-BYEZXYKXSA-K	UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysine	C34H52N7O24P2	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O	InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-3/t14-,15+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1	1004.75830		chebi:57736		metacyc	CPD-209;	;formula	C34H52N7O24P2
chebi:114308				2-(2-chloro-3-pyridinyl)-1-prop-2-enylbenzimidazole		LSLATZWQNULGKH-UHFFFAOYSA-N	269.729	C=CCN1C2=CC=CC=C2N=C1C3=C(N=CC=C3)Cl	InChI=1S/C15H12ClN3/c1-2-10-19-13-8-4-3-7-12(13)18-15(19)11-6-5-9-17-14(11)16/h2-9H,1,10H2	C15H12ClN3				lincs	LSM-25768;	;formula	C15H12ClN3
chebi:99017				N-[(2S,4aR,12aR)-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclohexanecarboxamide		InChI=1S/C30H36FN3O5/c1-34-25-13-12-22(16-28(35)32-17-20-9-5-6-10-24(20)31)39-27(25)18-38-26-14-11-21(15-23(26)30(34)37)33-29(36)19-7-3-2-4-8-19/h5-6,9-11,14-15,19,22,25,27H,2-4,7-8,12-13,16-18H2,1H3,(H,32,35)(H,33,36)/t22-,25+,27-/m0/s1	537.623	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCCCC4)CC(=O)NCC5=CC=CC=C5F	CEZHWMAQWNYMAY-RWUBSVTLSA-N	C30H36FN3O5				lincs	LSM-10396;	;formula	C30H36FN3O5
chebi:124034				1-cyclohexyl-3-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C35H53N5O5	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	623.827	InChI=1S/C35H53N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,41H,5-12,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26+,27+,33+/m1/s1	NGSMHOKAGHIENU-XJVVAVADSA-N		chebi:24995		lincs	LSM-35476;	;formula	C35H53N5O5
chebi:27667		chebi:10383	chebi:42776	chebi:42889	chebi:22774		beta-D-galactose		beta-D-Gal	BETA-D-GALACTOSE	Gal-beta	beta-D-galactopyranose	WQZGKKKJIJFFOK-FPRJBGLDSA-N	beta-D-galactose	C6H12O6	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1	OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	180.15590	beta-D-Galactose		chebi:4139		beilstein	1680744;	;pdbechem	GLB;	;kegg	C00962;	;formula	C6H12O6;	;gmelin	648639;	;cas	7296-64-2;	;pmid	17991151	19443021	25568069;	;reaxys	1680744
chebi:61840				\{4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1->\}n		Desialylated S. pneumoniae type V capsular polysaccharide	C40H69NO30	{4)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-glucosyl-(1->4)-[beta-D-glucosyl-(1->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->}n	{4)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1->}n	1043.96460				pmid	18378894;	;formula	C40H69NO30
chebi:16747		chebi:20446	chebi:12027	chebi:1900		4-methylene-L-glutamine		CEVQXWMPODOBRM-BYPYZUCNSA-N	(2S)-2-amino-4-carbamoylpent-4-enoic acid	InChI=1S/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1	4-Methylene-L-glutamine	N[C@@H](CC(=C)C(N)=O)C(O)=O	4-methylidene-L-glutamine	158.15528	C6H10N2O3		chebi:83822		kegg	C01109;	;formula	C6H10N2O3
chebi:3764				clotrimazole		Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1	1-(o-Chlorotrityl)imidazole	1-(alpha-(2-Chlorophenyl)benzhydryl)imidazole	1-((2-Chlorophenyl)diphenylmethyl)-1H-imidazole	InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H	Clotrimazole	344.83700	C22H17ClN2	VNFPBHJOKIVQEB-UHFFFAOYSA-N	Mycelex (TN)	1-[(2-chlorophenyl)(diphenyl)methyl]-1H-imidazole	Lotrimin (TN)	1-(o-Chloro-alpha,alpha-diphenylbenzyl)imidazole				wikipedia	Clotrimazole;	;beilstein	622318;	;lincs	LSM-5341;	;kegg	D00282	C06922;	;hmdb	HMDB01922;	;formula	C22H17ClN2;	;cas	23593-75-1;	;drugbank	DB00257;	;reaxys	622318;	;pdbechem	CL6;	;pmid	18728240	24892421
chebi:117840				N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		605.788	OKIGVZMNGZVCJM-NULUGNBJSA-N	C31H47N3O7S	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC	InChI=1S/C31H47N3O7S/c1-22-19-34(23(2)21-35)31(36)28-18-25(32(4)5)11-16-29(28)41-24(3)10-8-9-17-40-30(22)20-33(6)42(37,38)27-14-12-26(39-7)13-15-27/h11-16,18,22-24,30,35H,8-10,17,19-21H2,1-7H3/t22-,23-,24-,30-/m1/s1		chebi:24995		lincs	LSM-29289;	;formula	C31H47N3O7S
chebi:98899				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-[oxo(2-pyrazinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide		458.484	AVCDQRNGDYLZTC-MMKMLUHNSA-N	C23H27FN4O5	InChI=1S/C23H27FN4O5/c24-16-3-1-15(2-4-16)10-27-22(30)9-18-5-6-20-21(33-18)14-32-13-17(29)12-28(20)23(31)19-11-25-7-8-26-19/h1-4,7-8,11,17-18,20-21,29H,5-6,9-10,12-14H2,(H,27,30)/t17-,18-,20+,21-/m0/s1	C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)C3=NC=CN=C3)O)O[C@@H]1CC(=O)NCC4=CC=C(C=C4)F		chebi:37622		lincs	LSM-10278;	;formula	C23H27FN4O5
chebi:75175		chebi:84643		3',5'-cyclic UMP		3',5'-cUMP	306.16600	C9H11N2O8P	InChI=1S/C9H11N2O8P/c12-5-1-2-11(9(14)10-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H,10,12,14)/t4-,6-,7-,8-/m1/s1	cUMP	NXIHNBWNDCFCGL-XVFCMESISA-N	Cyclic ump	uridine 3',5'-(hydrogen phosphate)	O[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O	3',5'-cyclic UMP	Uridine, cyclic 3',5'-(hydrogen phosphate)	Cyclic 3',5'-uridine monophosphate		chebi:19835		pmcid	PMC3363193;	;formula	C9H11N2O8P;	;cas	4004-57-3;	;metacyc	CPD-3727;	;reaxys	44390;	;pmid	23087103	25062586	25435399	24971548	23342095	24792377	25471064
chebi:84256				methyl phenylglyoxalate		InChI=1S/C9H8O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6H,1H3	methyl benzoylformate	benzoylformic acid methyl ester	C9H8O3	164.15800	methyl oxophenylacetate	YLHXLHGIAMFFBU-UHFFFAOYSA-N	methyl 2-oxo-2-phenylacetate	phenylglyoxylic acid methyl ester	COC(=O)C(=O)c1ccccc1	alpha-oxobenzeneacetic acid methyl ester	methyl oxo(phenyl)acetate		chebi:51848	chebi:25248		cas	15206-55-0;	;pmid	25518943	12398004	20033429;	;formula	C9H8O3;	;reaxys	1100868
chebi:124513				N-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide		C24H32FN3O5S	493.593	InChI=1S/C24H32FN3O5S/c1-16-13-28(17(2)15-29)24(30)12-18-11-20(7-10-22(18)33-23(16)14-27(3)4)26-34(31,32)21-8-5-19(25)6-9-21/h5-11,16-17,23,26,29H,12-15H2,1-4H3/t16-,17-,23-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H]1CN(C)C)[C@H](C)CO	VCRKNKMPQDEVAF-SEPYTNNBSA-N		chebi:35358		lincs	LSM-35955;	;formula	C24H32FN3O5S
chebi:127160				[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		C1CN([C@@H]2[C@H]1[C@H](NC3=C2C=C(C=C3)C4=CC(=CC=C4)F)CO)CC5=CC=NC=C5	C24H24FN3O	ZBWANAPTTFSGLR-AGILITTLSA-N	InChI=1S/C24H24FN3O/c25-19-3-1-2-17(12-19)18-4-5-22-21(13-18)24-20(23(15-29)27-22)8-11-28(24)14-16-6-9-26-10-7-16/h1-7,9-10,12-13,20,23-24,27,29H,8,11,14-15H2/t20-,23-,24-/m1/s1	389.466				lincs	LSM-38721;	;formula	C24H24FN3O
chebi:112228				3-phenyl-2H-1,4-benzoxazine		209.244	C14H11NO	InChI=1S/C14H11NO/c1-2-6-11(7-3-1)13-10-16-14-9-5-4-8-12(14)15-13/h1-9H,10H2	YTRPWVZGQUCPKT-UHFFFAOYSA-N	C1C(=NC2=CC=CC=C2O1)C3=CC=CC=C3				lincs	LSM-23640;	;formula	C14H11NO
chebi:87559				hexyl butyrate		C10H20O2	hexyl butanoate	XAPCMTMQBXLDBB-UHFFFAOYSA-N	CCCCCCOC(=O)CCC	InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3	172.26460		chebi:35748		hmdb	HMDB33620;	;formula	C10H20O2;	;lipid_maps_instance	LMFA07010419;	;cas	2639-63-6;	;reaxys	1754469;	;pmid	25973902	24390623
chebi:94878				1-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-fluorophenyl)urea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO	619.106	C29H32ClFN4O6S	InChI=1S/C29H32ClFN4O6S/c1-18-15-35(19(2)17-36)28(37)24-5-4-6-25(33-29(38)32-22-11-9-21(31)10-12-22)27(24)41-26(18)16-34(3)42(39,40)23-13-7-20(30)8-14-23/h4-14,18-19,26,36H,15-17H2,1-3H3,(H2,32,33,38)/t18-,19-,26-/m1/s1	OZYYCECXSZQYIA-LJKQEARRSA-N		chebi:35358		lincs	LSM-6097;	;formula	C29H32ClFN4O6S
chebi:106855				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CNC	UGHRLCJQQBYBPV-HJJDGDTKSA-N	InChI=1S/C28H40N4O5/c1-19-17-32(20(2)18-33)28(35)24-15-23(31-27(34)22-10-12-30-13-11-22)8-9-25(24)37-21(3)7-5-6-14-36-26(19)16-29-4/h8-13,15,19-21,26,29,33H,5-7,14,16-18H2,1-4H3,(H,31,34)/t19-,20-,21-,26+/m0/s1	C28H40N4O5	512.642		chebi:24995		lincs	LSM-18210;	;formula	C28H40N4O5
chebi:68102				3-O-acetyluncaric acid		530.73580	KBYMABZAFBTCMQ-IQJXLAGFSA-N	[H][C@]12CC=C3[C@]4([H])[C@](C)(O)[C@H](C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)C[C@@H](O)[C@@]1([H])C(C)(C)[C@H](CC[C@]21C)OC(C)=O)C(O)=O	C32H50O6	3beta-O-acetyl-6beta,19alpha-diol-12-ursen-28-oic acid	InChI=1S/C32H50O6/c1-18-11-14-32(26(35)36)16-15-29(6)20(24(32)31(18,8)37)9-10-22-28(5)13-12-23(38-19(2)33)27(3,4)25(28)21(34)17-30(22,29)7/h9,18,21-25,34,37H,10-17H2,1-8H3,(H,35,36)/t18-,21-,22-,23+,24-,25+,28-,29-,30-,31-,32+/m1/s1				pmid	21469696;	;formula	C32H50O6
chebi:122331				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-pyrimidinylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		JMJYAJMXQVZTFW-FGTMMUONSA-N	C1=CC=C(C=C1)C(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=NC=NC=C3	382.414	C20H22N4O4	InChI=1S/C20H22N4O4/c25-12-18-17(24-20(27)14-4-2-1-3-5-14)7-6-16(28-18)10-19(26)22-11-15-8-9-21-13-23-15/h1-9,13,16-18,25H,10-12H2,(H,22,26)(H,24,27)/t16-,17+,18-/m1/s1		chebi:22702		lincs	LSM-33774;	;formula	C20H22N4O4
chebi:100785				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(3-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]-4-methylbenzenesulfonamide		457.548	AGCDJJGGWAFKHW-RCZSKKKRSA-N	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCN3C=C(N=N3)C4=CN=CC=C4	InChI=1S/C22H27N5O4S/c1-16-4-7-19(8-5-16)32(29,30)25-20-9-6-18(31-22(20)15-28)10-12-27-14-21(24-26-27)17-3-2-11-23-13-17/h2-5,7-8,11,13-14,18,20,22,25,28H,6,9-10,12,15H2,1H3/t18-,20-,22+/m0/s1	C22H27N5O4S				lincs	LSM-12159;	;formula	C22H27N5O4S
chebi:89992				2-Methyl-3-phenyl-2-propenal		FEMA 2697	Methyl cinnamic aldehyde	a-Methylcinnamaldehyde, 8CI	C10H10O	3-Phenyl-2-methylacrolein	146.186	alpha-Methyl cinnamaldehyde	2-Methylcinnamaldehyde	InChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3/b9-7-	alpha-Methylcinnamic aldehyde	alpha-Methylcinnamaldehyde	(2Z)-2-methyl-3-phenylprop-2-enal	2-Methyl-3-phenylacrolein	2-Methyl-3-phenylacrylaldehyde	VLUMOWNVWOXZAU-CLFYSBASSA-N	C\\C(=C\\C1=CC=CC=C1)\\C=O		chebi:23245		cas	101-39-3;	;hmdb	HMDB31566;	;pmid	24421258;	;formula	C10H10O
chebi:51821				ATTO 590 meta-isomer		[O-]Cl(=O)(=O)=O.CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1ccc(cc1C(O)=O)C(O)=O	6-(2,4-dicarboxyphenyl)-1,11-diethyl-2,2,4,8,10,10-hexamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium perchlorate	C37H39ClN2O9	691.16634	ATTO 590 free 2,4-dicarboxylic acid	InChI=1S/C37H38N2O5.ClHO4/c1-9-38-29-16-31-27(14-24(29)20(3)18-36(38,5)6)33(23-12-11-22(34(40)41)13-26(23)35(42)43)28-15-25-21(4)19-37(7,8)39(10-2)30(25)17-32(28)44-31;2-1(3,4)5/h11-19H,9-10H2,1-8H3,(H-,40,41,42,43);(H,2,3,4,5)	PWZJEXGKUHVUFP-UHFFFAOYSA-N		chebi:51820		formula	C37H39ClN2O9
chebi:49212				(-)-syringaresinol		KOWMJRJXZMEZLD-WRMVBYCNSA-N	(7beta,7'beta,8beta,8'beta)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignane-4,4'-diol	C22H26O8	418.43704	[H][C@@]12CO[C@@H](c3cc(OC)c(O)c(OC)c3)[C@]1([H])CO[C@H]2c1cc(OC)c(O)c(OC)c1	InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m1/s1		chebi:49211		beilstein	6577407;	;reaxys	6577407;	;formula	C22H26O8;	;pmid	20958014	21469695	21627109
chebi:74640				N-acetyl-L-tryptophan		246.26190	DZTHIGRZJZPRDV-LBPRGKRZSA-N	CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1	N-acetyl-L-tryptophan	C13H14N2O3		chebi:21545		lincs	LSM-19010;	;hmdb	HMDB13713;	;formula	C13H14N2O3;	;cas	1218-34-4;	;pmid	6538443	7229743	3141295;	;reaxys	89476
chebi:126539				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide		RFGPXVMTNFVDAR-WOGZVKCMSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO	661.789	C31H39N3O9S2	InChI=1S/C31H39N3O9S2/c1-21-18-34(22(2)20-35)31(36)17-23-16-24(32-44(37,38)27-11-7-25(41-4)8-12-27)6-15-29(23)43-30(21)19-33(3)45(39,40)28-13-9-26(42-5)10-14-28/h6-16,21-22,30,32,35H,17-20H2,1-5H3/t21-,22-,30+/m1/s1		chebi:35358		lincs	LSM-38103;	;formula	C31H39N3O9S2
chebi:71576				30-hydroxy-11-oxo-beta-amyrin		glycyrrhetol	[H][C@@]12C[C@@](C)(CO)CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C	456.70030	JCGXIYQLRYPHDG-DQOTWGJISA-N	30-hydroxy-11-oxo-beta-amyrin	olean-12-en-11-oxo-3beta,30-diol	C30H48O3	(3beta)-3,30-dihydroxyolean-12-en-11-one	InChI=1S/C30H48O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3/t20-,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1	3beta,30-dihydroxyolean-12-en-11-one		chebi:36130		reaxys	3123280;	;pmid	22128119	17226461;	;formula	C30H48O3;	;metacyc	CPD-13670
chebi:59064				colistin A		InChI=1S/C53H100N16O13/c1-9-30(6)12-10-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-28(2)3)67-51(80)40(27-29(4)5)66-46(75)35(16-22-56)61-47(38)76/h28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77)/t30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40-,42+,43+/m1/s1	Colistin IV	Polymixin E1	Polymyxin E1	1169.46050	CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O	Colistin A	C53H100N16O13	XDJYMJULXQKGMM-RVYUQJQSSA-N	4,10-anhydro{N-[(6R)-6-methyloctanoyl]-L-2,4-diaminobutanoyl-L-threonyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-D-leucyl-L-leucyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-threonine}		chebi:25903	chebi:59062		cas	7722-44-3;	;beilstein	8609559;	;pmid	25609230	13058849	1650428	25832483	25249467	18625681	16931410;	;formula	C53H100N16O13;	;reaxys	8609559
chebi:6942		chebi:49774		minoxidil		209.24830	Lonolox	Regaine	minoxidil	Nc1cc(nc(N)[n+]1[O-])N1CCCCC1	ZFMITUMMTDLWHR-UHFFFAOYSA-N	Rogaine	Alostil	minoxidilum	C9H15N5O	InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)	Normoxidil	Apo-Gain	Minoximen	Tricoxidil	6-(piperidin-1-yl)pyrimidine-2,4-diamine 3-oxide				wikipedia	Minoxidil;	;kegg	D00418;	;hmdb	HMDB14494;	;formula	C9H15N5O;	;drugbank	DB00350;	;cas	38304-91-5;	;patent	AU2012316063	RU2012112099	NL6615385	US3382247;	;reaxys	886240;	;pmid	24742982	7755612	26024233
chebi:104432				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@@H]1C)C)OC)C	445.596	JELNQRUVVFGWSZ-STSQHVNTSA-N	C25H39N3O4	InChI=1S/C25H39N3O4/c1-6-12-28-14-17(2)23(31-5)15-27(4)25(30)21-13-20(26-24(29)19-8-7-9-19)10-11-22(21)32-16-18(28)3/h10-11,13,17-19,23H,6-9,12,14-16H2,1-5H3,(H,26,29)/t17-,18+,23+/m1/s1		chebi:24995		lincs	LSM-15796;	;formula	C25H39N3O4
chebi:92748				5-(4-dibenzothiophenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine		C20H12N6S3	DEVPNNKKGPZYFO-UHFFFAOYSA-N	432.548	InChI=1S/C20H12N6S3/c1-26-20(23-24-25-26)29-19-16-14(9-27-18(16)21-10-22-19)13-7-4-6-12-11-5-2-3-8-15(11)28-17(12)13/h2-10H,1H3	CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=CC5=C4SC6=CC=CC=C56				lincs	LSM-2943;	;formula	C20H12N6S3
chebi:118085				2-[(2S,3S,6R)-3-[[(cyclohexylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(phenylmethyl)acetamide		HHODKCKBDGVCKH-SLFFLAALSA-N	InChI=1S/C22H31N3O4/c26-15-20-19(25-22(28)24-17-9-5-2-6-10-17)12-11-18(29-20)13-21(27)23-14-16-7-3-1-4-8-16/h1,3-4,7-8,11-12,17-20,26H,2,5-6,9-10,13-15H2,(H,23,27)(H2,24,25,28)/t18-,19-,20+/m0/s1	401.500	C1CCC(CC1)NC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC=CC=C3	C22H31N3O4				lincs	LSM-29534;	;formula	C22H31N3O4
chebi:124872				1-[(2R,3R,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(4-methoxyphenyl)urea		C22H28FN3O6S	COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3F	481.540	PKTGHWVQYHZFBO-SXLOBPIMSA-N	InChI=1S/C22H28FN3O6S/c1-31-16-8-6-15(7-9-16)25-22(28)26-19-11-10-17(32-20(19)14-27)12-13-24-33(29,30)21-5-3-2-4-18(21)23/h2-9,17,19-20,24,27H,10-14H2,1H3,(H2,25,26,28)/t17-,19+,20-/m0/s1				lincs	LSM-36314;	;formula	C22H28FN3O6S
chebi:104381				N-[(5S,6S,9R)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C28H36FN3O4/c1-18-14-32(15-20-6-5-7-22(29)12-20)19(2)17-36-25-13-23(30-27(33)21-8-9-21)10-11-24(25)28(34)31(3)16-26(18)35-4/h5-7,10-13,18-19,21,26H,8-9,14-17H2,1-4H3,(H,30,33)/t18-,19+,26+/m0/s1	FZYPJVOXNKMGKY-GNBJCERTSA-N	497.603	C28H36FN3O4	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)F		chebi:24995		lincs	LSM-15745;	;formula	C28H36FN3O4
chebi:115925				1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		VMZAIKVTLMIHQJ-HOIFWPIMSA-N	440.536	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H32N4O4/c1-16-13-25-17(2)15-32-21-11-10-19(27-24(30)26-18-8-6-5-7-9-18)12-20(21)23(29)28(3)14-22(16)31-4/h5-12,16-17,22,25H,13-15H2,1-4H3,(H2,26,27,30)/t16-,17-,22-/m0/s1	C24H32N4O4		chebi:24995		lincs	LSM-27382;	;formula	C24H32N4O4
chebi:90891				2-imino-3-(indol-3-yl)propanoic acid		LKYWXXAVLLVJAS-UHFFFAOYSA-N	202.210	InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)	2-imino-3-(1H-indol-3-yl)propanoic acid	C1(=CNC2=C1C=CC=C2)CC(C(=O)O)=N	C11H10N2O2		chebi:33272		metacyc	CPD-11890;	;pmid	21779844;	;formula	C11H10N2O2;	;reaxys	4427187
chebi:78645				fatty alcohol 18:3		O[*]	octadecatrien-1-ol	Fatty alcohol 18:3	264.4461	C18H32O		chebi:24026		formula	C18H32O
chebi:98141				(3R,6aR,8R,10aR)-N-(3-chlorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)NC4=CC(=CC=C4)Cl)O	C26H32ClN3O5	InChI=1S/C26H32ClN3O5/c1-17(18-6-3-2-4-7-18)28-25(32)13-22-10-11-23-24(35-22)16-34-15-21(31)14-30(23)26(33)29-20-9-5-8-19(27)12-20/h2-9,12,17,21-24,31H,10-11,13-16H2,1H3,(H,28,32)(H,29,33)/t17-,21-,22-,23-,24+/m1/s1	502.003	QYSMODXJNCJWNA-PNBSKESLSA-N				lincs	LSM-9520;	;formula	C26H32ClN3O5
chebi:101005				(2S,3R,4R)-2-cyano-4-(hydroxymethyl)-N-(2-methoxyphenyl)-3-phenyl-1-azetidinecarboxamide		337.373	MOIIHOSYSQGYMW-SOLBZPMBSA-N	COC1=CC=CC=C1NC(=O)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=CC=C3)CO	InChI=1S/C19H19N3O3/c1-25-17-10-6-5-9-14(17)21-19(24)22-15(11-20)18(16(22)12-23)13-7-3-2-4-8-13/h2-10,15-16,18,23H,12H2,1H3,(H,21,24)/t15-,16+,18-/m1/s1	C19H19N3O3				lincs	LSM-12378;	;formula	C19H19N3O3
chebi:4912				etorphine		etorphine	etorfina	C25H33NO4	395.53440	C25H33NO3	QRHQPCRIZNMZIZ-MASJHSKDSA-N	CCC[C@@](C)(O)[C@H]1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4cccc5C[C@H]2N(C)CC[C@@]31c45	19-Propylorvinol	2R-[(4R,4aR,7R,7aR,12bS,14R)-7-methoxy-3-methyl-1,2,3,4,7,7a-hexahydro-4a,7-ethano-4,12-methano[1]benzofuro[3,2-e]isoquinolin-14-yl]pentan-2-ol	7,8-Dihydro-7-alpha-(1-(R)-hydroxy-1-methylbutyl)-O(sup 6)-methyl-6,14-endo-ethenomorphine	InChI=1S/C25H33NO3/c1-5-9-22(2,27)18-15-23-10-11-25(18,28-4)21-24(23)12-13-26(3)19(23)14-16-7-6-8-17(29-21)20(16)24/h6-8,10-11,18-19,21,27H,5,9,12-15H2,1-4H3/t18-,19-,21-,22-,23-,24+,25-/m1/s1	etorphinum	7alpha-Etorphine	Tetrahydro-7-alpha-(2-hydroxy-2-pentyl)-6,14-endo-ethenooripavine	7-alpha-(1-(R)-Hydroxy-1-methylbutyl)-6,14-endo-ethenotetrahydrooripavine		chebi:30879		wikipedia	Etorphine;	;cas	14521-96-1;	;kegg	C11793;	;formula	C25H33NO4	C25H33NO3;	;drugbank	DB01497;	;beilstein	4920991;	;patent	BE618392	GB937214	US3763167
chebi:124329				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		InChI=1S/C25H33N3O4/c1-17-15-28(18(2)16-29)25(31)13-20-12-21(9-10-22(20)32-23(17)14-26-3)27-24(30)11-19-7-5-4-6-8-19/h4-10,12,17-18,23,26,29H,11,13-16H2,1-3H3,(H,27,30)/t17-,18+,23-/m1/s1	RIHRPLOFFJCHJI-IEGUWTFLSA-N	439.548	C25H33N3O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CNC)[C@@H](C)CO		chebi:22160		lincs	LSM-35771;	;formula	C25H33N3O4
chebi:88017				alpha-mycolate type-1 (II)		(CH2)l.(CH2)m.(CH2)n.(CH2)p.C13H21O3	0.0	(E,Z)-dicyclopropyl-alpha-mycolate		chebi:87903		pmid	22659327	12055308;	;formula	(CH2)l.(CH2)m.(CH2)n.(CH2)p.C13H21O3
chebi:109366				2-[4-[[(3,4-dichlorophenyl)-oxomethyl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoic acid ethyl ester		OJNAVZCWIDOPQT-UHFFFAOYSA-N	CCOC(=O)C(C1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2)Cl)Cl)(C(F)(F)F)O	436.210	C18H14Cl2F3NO4	InChI=1S/C18H14Cl2F3NO4/c1-2-28-16(26)17(27,18(21,22)23)11-4-6-12(7-5-11)24-15(25)10-3-8-13(19)14(20)9-10/h3-9,27H,2H2,1H3,(H,24,25)		chebi:22702		lincs	LSM-20764;	;formula	C18H14Cl2F3NO4
chebi:55481				lactobionic acid		4-(beta-D-Galactosido)-D-gluconic acid	C12H22O12	358.29590	OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O	4-O-beta-D-galactopyranosyl-D-gluconic acid	InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1	JYTUSYBCFIZPBE-AMTLMPIISA-N				cas	96-82-2;	;lincs	LSM-6520;	;formula	C12H22O12
chebi:101231				N-[(1R,3S,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-fluorobenzenesulfonamide		C1CN(CC2=CC=CC=C21)C(=O)C[C@@H]3C[C@@H]4[C@H]([C@H](O3)CO)OC5=C4C=C(C=C5)NS(=O)(=O)C6=CC=C(C=C6)F	C29H29FN2O6S	InChI=1S/C29H29FN2O6S/c30-20-5-8-23(9-6-20)39(35,36)31-21-7-10-26-24(13-21)25-14-22(37-27(17-33)29(25)38-26)15-28(34)32-12-11-18-3-1-2-4-19(18)16-32/h1-10,13,22,25,27,29,31,33H,11-12,14-17H2/t22-,25-,27+,29+/m0/s1	552.616	RHYJRBPAXZYDBS-RMBZFECLSA-N				lincs	LSM-12599;	;formula	C29H29FN2O6S
chebi:59528				N-octanoylisoglobotriaosyl ceramide		C44H81NO18	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC	RWHPBLFPAUXKDB-FSBZVHFBSA-N	N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]octanamide	InChI=1S/C44H81NO18/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-28(49)27(45-32(50)22-20-17-8-6-4-2)26-58-42-38(56)36(54)40(31(25-48)61-42)62-44-39(57)41(34(52)30(24-47)60-44)63-43-37(55)35(53)33(51)29(23-46)59-43/h19,21,27-31,33-44,46-49,51-57H,3-18,20,22-26H2,1-2H3,(H,45,50)/b21-19+/t27-,28+,29+,30+,31+,33-,34-,35-,36+,37+,38+,39+,40+,41-,42+,43+,44-/m0/s1	912.10980		chebi:52570		pdb	2Q7Y;	;pmid	18295796;	;formula	C44H81NO18
chebi:92198				5-amino-1-ethyl-3-(1-naphthalenylmethyl)-4-pyrazolecarbonitrile		C17H16N4	InChI=1S/C17H16N4/c1-2-21-17(19)15(11-18)16(20-21)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9H,2,10,19H2,1H3	ZXWQBDHNGBQQKA-UHFFFAOYSA-N	CCN1C(=C(C(=N1)CC2=CC=CC3=CC=CC=C32)C#N)N	276.336				lincs	LSM-2237;	;formula	C17H16N4
chebi:92992				N-[2-(3,4-diethoxyphenyl)ethyl]-4-(phenylmethyl)-5-thieno[3,2-b]pyrrolecarboxamide		C26H28N2O3S	CYNJOLQNKYVWTO-UHFFFAOYSA-N	448.579	CCOC1=C(C=C(C=C1)CCNC(=O)C2=CC3=C(N2CC4=CC=CC=C4)C=CS3)OCC	InChI=1S/C26H28N2O3S/c1-3-30-23-11-10-19(16-24(23)31-4-2)12-14-27-26(29)22-17-25-21(13-15-32-25)28(22)18-20-8-6-5-7-9-20/h5-11,13,15-17H,3-4,12,14,18H2,1-2H3,(H,27,29)				lincs	LSM-3257;	;formula	C26H28N2O3S
chebi:108705				N-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		443.540	C23H33N5O4	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C)[C@H](C)CO	ADWJBSWPWOPVMW-AKCHCHLHSA-N	InChI=1S/C23H33N5O4/c1-14-11-28(16(3)13-29)23(31)17-8-7-9-18(21(17)32-20(14)12-26(4)5)24-22(30)19-10-15(2)25-27(19)6/h7-10,14,16,20,29H,11-13H2,1-6H3,(H,24,30)/t14-,16-,20-/m1/s1				lincs	LSM-20104;	;formula	C23H33N5O4
chebi:70212				dichotomide IV		515.46940	COC(=O)\\C=C\\NC(=O)c1cc2c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3[nH]c2c(n1)C(C)=O	C24H25N3O10	InChI=1S/C24H25N3O10/c1-10(29)17-19-12(8-13(26-17)23(34)25-7-6-16(30)35-2)11-4-3-5-14(18(11)27-19)36-24-22(33)21(32)20(31)15(9-28)37-24/h3-8,15,20-22,24,27-28,31-33H,9H2,1-2H3,(H,25,34)/b7-6+/t15-,20-,21+,22-,24-/m1/s1	UMGPWCXTJXKPHK-INDRKVQXSA-N	methyl (2E)-3-{[(1-acetyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-9H-beta-carbolin-3-yl)carbonyl]amino}prop-2-enoate		chebi:51702	chebi:25248	chebi:29347	chebi:76224	chebi:22798		reaxys	21155703;	;formula	C24H25N3O10;	;pmid	21090796
chebi:28931		chebi:22241	chebi:1333	chebi:40872		3'-AMP		347.22142	3'-adenylic acid	LNQVTSROQXJCDD-KQYNXXCUSA-N	AMP 3'-phosphate	Adenosine 3'-phosphate	C10H14N5O7P	3'-Adenosine monophosphate	synadenylic acid	Adenosine-3'-monophosphate	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O	adenosine 3'-monophosphate	InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1	3'-Adenylic acid	3'-AMP		chebi:37097	chebi:37020		cas	84-21-9;	;pdbechem	3AM;	;kegg	C01367;	;formula	C10H14N5O7P;	;gmelin	905125;	;beilstein	54478;	;pmid	21622827	18544912	23759508;	;knapsack	C00019350;	;reaxys	54478
chebi:91964				2-[3-[(2,6-dimethylphenoxy)methyl]phenyl]-3-(2-furanylmethyl)-1,2-dihydroquinazolin-4-one		C28H26N2O3	InChI=1S/C28H26N2O3/c1-19-8-5-9-20(2)26(19)33-18-21-10-6-11-22(16-21)27-29-25-14-4-3-13-24(25)28(31)30(27)17-23-12-7-15-32-23/h3-16,27,29H,17-18H2,1-2H3	RIIKRGITZNNPGL-UHFFFAOYSA-N	CC1=C(C(=CC=C1)C)OCC2=CC=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CC=CO5	438.519				lincs	LSM-1918;	;formula	C28H26N2O3
chebi:39380				(E)-buprofezin		(2E)-2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one	CC(C)N1C(=O)N(CS\\C1=N\\C(C)(C)C)c1ccccc1	InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14+	305.43944	(2E)-2-(tert-butylimino)-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4-one	PRLVTUNWOQKEAI-SAPNQHFASA-N	C16H23N3OS		chebi:3218		beilstein	8324923;	;formula	C16H23N3OS
chebi:78711				S. flexneri serotype 2a O-polysaccharide (O factor 9-positive)		[2)-alpha-L-Rhap(III)3/4Ac-(1->2)-alpha-L-Rhap(II)-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap(I)-(1->3)-beta-D-Glcp6,NAc2-(1->]n	[2)-alpha-L-Rha(III)3/4Ac-(1->2)-alpha-L-Rha(II)-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha(I)-(1->3)-beta-D-Glc6,NAc2-(1->]n	(C36H57NO24)nH2O				pmid	17087926	22724405	24671799	19246033;	;formula	(C36H57NO24)nH2O
chebi:107654				N-[(4-hydroxy-2-iodo-5-methoxyphenyl)methyl]nonanamide		AAORACFZMYMFCG-UHFFFAOYSA-N	CCCCCCCCC(=O)NCC1=CC(=C(C=C1I)O)OC	419.298	C17H26INO3	InChI=1S/C17H26INO3/c1-3-4-5-6-7-8-9-17(21)19-12-13-10-16(22-2)15(20)11-14(13)18/h10-11,20H,3-9,12H2,1-2H3,(H,19,21)		chebi:51683		lincs	LSM-19030;	;formula	C17H26INO3
chebi:52544				2,5'-biporphyrin		2,5'-biporphine	C40H26N8	2,20'-biporphine	2,20'-biporphyrin	InChI=1S/C40H26N8/c1-2-26-17-28-9-10-34(45-28)22-39-36(21-35(48-39)20-31-8-7-27(44-31)16-23(1)41-26)40-37-13-11-32(46-37)18-29-5-3-24(42-29)15-25-4-6-30(43-25)19-33-12-14-38(40)47-33/h1-22,41-42,47-48H/b23-16-,24-15-,25-15-,26-17-,27-16-,28-17-,29-18-,30-19-,31-20-,32-18-,33-19-,34-22-,35-20-,39-22-,40-37-,40-38-	FVWKJVIYUMMXQX-ITSBINMUSA-N	618.68800	c1cc2cc3ccc([nH]3)c(-c3cc4cc5ccc(cc6ccc(cc7ccc(cc3[nH]4)n7)[nH]6)n5)c3ccc(cc4ccc(cc1n2)[nH]4)n3	2,5'-biporphyrin				formula	C40H26N8
chebi:118601				N-[(2S,3R,6R)-6-[2-[[(2,5-difluoroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-1,3-benzodioxole-5-carboxamide		477.459	KQJSIDVYPJWNIL-QLVMHMETSA-N	C1C[C@H]([C@H](O[C@H]1CCNC(=O)NC2=C(C=CC(=C2)F)F)CO)NC(=O)C3=CC4=C(C=C3)OCO4	InChI=1S/C23H25F2N3O6/c24-14-2-4-16(25)18(10-14)28-23(31)26-8-7-15-3-5-17(21(11-29)34-15)27-22(30)13-1-6-19-20(9-13)33-12-32-19/h1-2,4,6,9-10,15,17,21,29H,3,5,7-8,11-12H2,(H,27,30)(H2,26,28,31)/t15-,17-,21-/m1/s1	C23H25F2N3O6				lincs	LSM-30050;	;formula	C23H25F2N3O6
chebi:87824				methionine sulfone zwitterion		181.211	L-methionine sulfone	C(=O)([C@@H]([NH3+])CCS(C)(=O)=O)[O-]	UCUNFLYVYCGDHP-BYPYZUCNSA-N	C5H11NO4S	methionine sulfoxide	L-methionine sulfone zwitterion	(2S)-2-azaniumyl-4-(methanesulfonyl)butanoate	InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1		chebi:59869		metacyc	CPD-3739;	;formula	C5H11NO4S;	;pmid	17253769
chebi:29847				arsonous acid		NRBZEAAIJMPAGL-UHFFFAOYSA-N	[H][As](O)O	[AsH(OH)2]	109.94422	H2AsHO2	InChI=1S/AsH3O2/c2-1-3/h1-3H	hydridodihydroxidoarsenic	arsonous acid	AsH3O2				formula	AsH3O2
chebi:90361				alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)		[C@@]1(O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@@H]5O[C@@H]([C@@H]([C@@H]([C@H]5O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)NC(C)=O)(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])C(O)=O	InChI=1S/C84H148N4O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(103)88-48(49(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-116-78-67(109)66(108)70(56(42-93)119-78)121-80-69(111)76(127-84(82(114)115)37-51(100)60(86-46(4)96)74(125-84)63(105)53(102)39-90)71(57(43-94)120-80)122-77-61(87-47(5)97)72(64(106)54(40-91)117-77)123-79-68(110)75(65(107)55(41-92)118-79)126-83(81(112)113)36-50(99)59(85-45(3)95)73(124-83)62(104)52(101)38-89/h32,34,48-57,59-80,89-94,98-102,104-111H,6-31,33,35-44H2,1-5H3,(H,85,95)(H,86,96)(H,87,97)(H,88,103)(H,112,113)(H,114,115)/b34-32+/t48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71-,72+,73+,74+,75-,76+,77-,78+,79-,80-,83-,84-/m0/s1	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-octadecanoylsphingosine	RXIWRIRPTSKUTD-BFJDPXHSSA-N	GD1a ganglioside(C18)	(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	alpha-Neup5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer(d18:1/18:0)	C84H148N4O39	1838.081	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-stearoylsphingosine		chebi:18163		reaxys	9690395;	;formula	C84H148N4O39
chebi:66412				multiplolide B		C\\C=C\\C(=O)O[C@@H]1C[C@@H](C)OC(=O)C2OC2\\C=C\\[C@@H]1O	MKNCRDRXKFGNDG-BGEOUFIESA-N	C14H18O6	282.28910	(4R,6R,7S,8E)-7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl (2E)-but-2-enoate	InChI=1S/C14H18O6/c1-3-4-12(16)19-11-7-8(2)18-14(17)13-10(20-13)6-5-9(11)15/h3-6,8-11,13,15H,7H2,1-2H3/b4-3+,6-5+/t8-,9+,10?,11-,13?/m1/s1		chebi:32955	chebi:25000	chebi:35681		pmid	11473437;	;formula	C14H18O6;	;reaxys	8847393
chebi:80045				Myxochromide S2		XDRGEWSCPMOTER-NDSCBTMZSA-N	CC\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C(=O)N(C)[C@H]1[C@@H](C)OC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O	C39H56N6O8	InChI=1S/C39H56N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(47)45(7)34-29(6)53-39(52)30(23-24-32(40)46)43-36(49)28(5)41-35(48)27(4)42-37(50)31(25-26(2)3)44-38(34)51/h9-22,26-31,34H,8,23-25H2,1-7H3,(H2,40,46)(H,41,48)(H,42,50)(H,43,49)(H,44,51)/b10-9+,12-11+,14-13+,16-15+,18-17+,20-19+,22-21+/t27-,28-,29+,30-,31-,34-/m0/s1	736.89730		chebi:35213		kegg	C15715;	;formula	C39H56N6O8
chebi:46477				methyl vanillate		methyl 4-hydroxy-3-methoxybenzoate	4-Hydroxy-3-methoxybenzoic acid methyl ester	COC(=O)c1ccc(O)c(OC)c1	C9H10O4	VANILLATE	BVWTXUYLKBHMOX-UHFFFAOYSA-N	182.17330	Methyl 3-methoxy-4-hydroxybenzoate	Vanillic acid, methyl ester	InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3		chebi:36054	chebi:35618		beilstein	1369113;	;pdbechem	VXX;	;formula	C9H10O4;	;cas	3943-74-6;	;reaxys	1369113;	;pmid	22313772
chebi:123051				2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C24H30N4O5	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=NC=C4	InChI=1S/C24H30N4O5/c1-28(2)13-23(31)27-16-3-4-20-18(9-16)19-10-17(32-21(14-29)24(19)33-20)11-22(30)26-12-15-5-7-25-8-6-15/h3-9,17,19,21,24,29H,10-14H2,1-2H3,(H,26,30)(H,27,31)/t17-,19-,21+,24+/m1/s1	454.520	AXSMPGQCOGKKGU-GOSIJUEPSA-N		chebi:22475		lincs	LSM-34494;	;formula	C24H30N4O5
chebi:95368				(2S,3R,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		BQRBXGWYUGGWQF-GUDVDZBRSA-N	InChI=1S/C19H15FN2O/c20-16-4-2-1-3-14(16)8-5-13-6-9-15(10-7-13)19-17(11-21)22-18(19)12-23/h1-4,6-7,9-10,17-19,22-23H,12H2/t17-,18-,19-/m1/s1	306.334	C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H](N[C@@H]3C#N)CO)F	C19H15FN2O				lincs	LSM-6747;	;formula	C19H15FN2O
chebi:37621				galactopyranose		C6H12O6	galactopyranose		chebi:28260		formula	C6H12O6
chebi:88125				(2R)-2-[(1R)-1-hydroxy-20-\{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl\}icosyl]tetracosanoic acid		C78 alpha-mycolic acid (l=17, m=10, n=19, p=21)	InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-26-30-34-38-42-50-56-62-68-76(78(80)81)77(79)69-63-57-51-43-39-35-31-27-24-25-29-33-37-41-47-53-59-65-73-71-75(73)67-61-55-49-45-44-48-54-60-66-74-70-72(74)64-58-52-46-40-36-32-28-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/t72?,73?,74?,75?,76-,77-/m1/s1	1138.043	(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoic acid	C1(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCC)C2)C(C1)CCCCCCCCCCCCCCCCCC	WDCBAOKMMCYNMG-VKIFZDACSA-N	C78 alpha-mycolic acid (C54/C24)	C78H152O3		chebi:24654	chebi:25438		pmid	97292;	;formula	C78H152O3
chebi:126002				(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	C28H36N4O4	InChI=1S/C28H36N4O4/c1-20-16-32(21(2)19-33)28(34)25-14-24(5-4-22-6-10-29-11-7-22)15-30-27(25)36-26(20)18-31(3)17-23-8-12-35-13-9-23/h6-7,10-11,14-15,20-21,23,26,33H,8-9,12-13,16-19H2,1-3H3/t20-,21+,26+/m1/s1	492.611	IZHXFWGDPYEIJI-SWYRRKHMSA-N		chebi:35618		lincs	LSM-37569;	;formula	C28H36N4O4
chebi:100823				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		XBPCNRNKOXKUQA-LFSKCEFNSA-N	InChI=1S/C27H32N2O5/c30-16-24-26-22(14-20(33-24)15-25(31)28-12-11-17-5-2-1-3-6-17)21-13-19(9-10-23(21)34-26)29-27(32)18-7-4-8-18/h1-3,5-6,9-10,13,18,20,22,24,26,30H,4,7-8,11-12,14-16H2,(H,28,31)(H,29,32)/t20-,22-,24+,26+/m0/s1	464.554	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCCC5=CC=CC=C5	C27H32N2O5				lincs	LSM-12197;	;formula	C27H32N2O5
chebi:25282				methylbutanal		methylbutanals		chebi:22939		
chebi:59045		chebi:60518		alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc		alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine	SRHNADOZAAWYLV-XLMUYGLTSA-N	alpha-Fuc-(1->2)-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc	Lewis Y	Le(y)	Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAcbeta	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	C26H45NO19	Fucalpha1-3(Fucalpha1-2Galbeta1-4)GclNAc	Lewis Y tetrasaccharide	Fuca1-2Galb1-4(Fuca1-3)GlcNAcb	Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAc	alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)45-21-11(27-8(3)30)23(39)42-10(5-29)20(21)44-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23+,24-,25-,26-/m0/s1	675.63080		chebi:62507		pmid	8737251	26609483	19443021	7664109	25416440	25799278	25568069	2466830	17386027	26492616	25726913	15388363;	;formula	C26H45NO19
chebi:71204				bepotastine		bepotastinum	betotastine	C21H25ClN2O3	bepotastina	InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1	YWGDOWXRIALTES-NRFANRHFSA-N	4-((4-Chlorophenyl)-2-pyridinylmethoxy)-1-piperidinebutanoic acid	388.88800	OC(=O)CCCN1CCC(CC1)O[C@@H](c1ccc(Cl)cc1)c1ccccn1	bepotastine	(+)-4-(((S)-p-Chloro-alpha-2-pyridylbenzyl)oxy)-1-piperidinebutyric acid		chebi:25698	chebi:25384		wikipedia	Bepotastine;	;kegg	D09705;	;formula	C21H25ClN2O3;	;patent	WO2008123701	EP1336602	US2010168433	WO2008153289;	;cas	125602-71-3;	;drugbank	DB04890;	;pmid	22286689	23152650	20687621	21105284;	;reaxys	7910270
chebi:122379				2-[(2R,5S,6R)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(4-methoxyphenyl)methyl]acetamide		BXPDQGCNKCQIEP-DXIQSLLYSA-N	C24H29N3O7	COC1=CC=C(C=C1)CNC(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	InChI=1S/C24H29N3O7/c1-31-17-5-2-15(3-6-17)12-25-23(29)11-18-7-8-19(22(13-28)34-18)27-24(30)26-16-4-9-20-21(10-16)33-14-32-20/h2-6,9-10,18-19,22,28H,7-8,11-14H2,1H3,(H,25,29)(H2,26,27,30)/t18-,19+,22+/m1/s1	471.504				lincs	LSM-33822;	;formula	C24H29N3O7
chebi:71593				filicinic acid		InChI=1S/C8H10O3/c1-8(2)6(10)3-5(9)4-7(8)11/h3-4,10-11H,1-2H3	C8H10O3	ZITLVRQXJUFZOO-UHFFFAOYSA-N	CC1(C)C(O)=CC(=O)C=C1O	154.16320	3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one		chebi:51689	chebi:33823		cas	2065-00-1;	;reaxys	2046871;	;formula	C8H10O3;	;pmid	17401959
chebi:9361				Supinine		DRVWTOSBCBKXOR-ZLDLUXBVSA-N	C15H25NO4	InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13+,15+/m1/s1	CC(C)[C@](O)([C@@H](C)O)C(=O)OCC1=CCN2CCC[C@@H]12	283.364	Supinine	Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (7aS-(7(2R*,3S*),7aR*))-				cas	551-58-6;	;kegg	C10403;	;knapsack	C00002121;	;formula	C15H25NO4
chebi:110598				N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		GJRFAEJZYRRRGG-IXFSTUDKSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C	439.548	C25H33N3O4	InChI=1S/C25H33N3O4/c1-17-14-27(3)18(2)16-32-22-12-11-20(26-24(29)19-9-7-6-8-10-19)13-21(22)25(30)28(4)15-23(17)31-5/h6-13,17-18,23H,14-16H2,1-5H3,(H,26,29)/t17-,18+,23-/m0/s1		chebi:24995		lincs	LSM-22043;	;formula	C25H33N3O4
chebi:86589				alpha-beta-Xylose Acetate		CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(C)=O)OC(C)=O)OC(C)=O	InChI=1S/C13H18O9/c1-6(14)19-10-5-18-13(22-9(4)17)12(21-8(3)16)11(10)20-7(2)15/h10-13H,5H2,1-4H3/t10-,11+,12-,13+/m1/s1	318.095082156	MJOQJPYNENPSSS-XQHKEYJVSA-N	C13H18O9				formula	C13H18O9
chebi:132522				alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc(PP-Dol)(2-)		alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc-diphosphodolichol	0.0	(C5H8)n.C102H172N2O72P2		chebi:57570	chebi:61948		metacyc	CPD-5170;	;formula	(C5H8)n.C102H172N2O72P2
chebi:102680				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C28H34F3N3O6/c1-17-13-34(10-9-28(29,30)31)18(2)15-38-23-12-20(6-7-21(23)27(36)33(3)14-25(17)37-4)32-26(35)19-5-8-22-24(11-19)40-16-39-22/h5-8,11-12,17-18,25H,9-10,13-16H2,1-4H3,(H,32,35)/t17-,18+,25-/m0/s1	RXVPCSLMNQSOJP-ATLLOTDBSA-N	565.582	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	C28H34F3N3O6		chebi:24995		lincs	LSM-14027;	;formula	C28H34F3N3O6
chebi:68710				7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-1H,10H-pyrano[4,3-b]chromene-9-carboxylic acid		7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-1H,10H-pyrano[4,3-b]chromene-9-carboxylic acid	320.25100	SB238569	C15H12O8	InChI=1S/C15H12O8/c1-5-3-7-10(15(21-2)22-5)13(18)9-8(23-7)4-6(16)12(17)11(9)14(19)20/h3-4,15-17H,1-2H3,(H,19,20)	CBEPLTZXYMLBAP-UHFFFAOYSA-N	COC1OC(C)=Cc2oc3cc(O)c(O)c(C(O)=O)c3c(=O)c12		chebi:3992	chebi:37407	chebi:25384		chemspider	8059216;	;reaxys	9580812;	;formula	C15H12O8;	;pmid	12019104
chebi:112261				(2S,4R)-N-(1H-benzimidazol-2-ylmethyl)-4-cyclohexyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide		C1CCC(CC1)[C@H]2C[C@H](OC(=C2)C(=O)NCC3=NC4=CC=CC=C4N3)OCC5=CC=C(C=C5)CO	InChI=1S/C28H33N3O4/c32-17-19-10-12-20(13-11-19)18-34-27-15-22(21-6-2-1-3-7-21)14-25(35-27)28(33)29-16-26-30-23-8-4-5-9-24(23)31-26/h4-5,8-14,21-22,27,32H,1-3,6-7,15-18H2,(H,29,33)(H,30,31)/t22-,27+/m1/s1	475.580	C28H33N3O4	PSPNTUAIJKUCIA-AMGIVPHBSA-N				lincs	LSM-23673;	;formula	C28H33N3O4
chebi:60238				Ac-Asp-N(6)-\{3-[2-(trifluoromethyl)phenyl]propanoyl\}-KATIGFEVQEE		Ac-Asp-N(6)-{3-[2-(trifluoromethyl)phenyl]propanoyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCc1ccccc1C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	N-ethanoyl-L-alpha-aspartyl-N(6)-{3-[2-(trifluoromethyl)phenyl]propanoyl}-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid	N-acetyl-L-alpha-aspartyl-N(6)-{3-[2-(trifluoromethyl)phenyl]propanoyl}-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid	1607.63560	RWTVPHXIKDJXFS-BMVJGZAPSA-N	C71H101F3N14O25	InChI=1S/C71H101F3N14O25/c1-8-36(4)58(87-69(111)59(38(6)89)88-60(102)37(5)78-61(103)43(81-66(108)49(33-56(100)101)79-39(7)90)20-14-15-31-76-51(92)27-21-41-18-12-13-19-42(41)71(72,73)74)67(109)77-34-52(93)80-48(32-40-16-10-9-11-17-40)65(107)83-46(24-29-54(96)97)64(106)86-57(35(2)3)68(110)84-44(22-26-50(75)91)62(104)82-45(23-28-53(94)95)63(105)85-47(70(112)113)25-30-55(98)99/h9-13,16-19,35-38,43-49,57-59,89H,8,14-15,20-34H2,1-7H3,(H2,75,91)(H,76,92)(H,77,109)(H,78,103)(H,79,90)(H,80,93)(H,81,108)(H,82,104)(H,83,107)(H,84,110)(H,85,105)(H,86,106)(H,87,111)(H,88,102)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,112,113)/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1		chebi:15841	chebi:46895		pmid	11509645;	;formula	C71H101F3N14O25
chebi:125827				1-[(2S,3S)-3-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-1,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyethanone		InChI=1S/C24H27FN2O5/c1-31-12-21(29)26-14-24(15-26)23(20(11-28)27(24)22(30)13-32-2)17-8-6-16(7-9-17)18-4-3-5-19(25)10-18/h3-10,20,23,28H,11-15H2,1-2H3/t20-,23+/m1/s1	GYMYVWYUEUGNPR-OFNKIYASSA-N	C24H27FN2O5	COCC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)COC)CO)C3=CC=C(C=C3)C4=CC(=CC=C4)F	442.481				lincs	LSM-37395;	;formula	C24H27FN2O5
chebi:67353				Eucomic acid, (-)-		(2R)-2-Hydroxy-2-(4-hydroxybenzyl)succinic acid	240.20940	OC(=O)C[C@](O)(Cc1ccc(O)cc1)C(O)=O	C11H12O6	InChI=1S/C11H12O6/c12-8-3-1-7(2-4-8)5-11(17,10(15)16)6-9(13)14/h1-4,12,17H,5-6H2,(H,13,14)(H,15,16)/t11-/m1/s1	(-)-(2R)-2-(p-hydroxybenzyl)malic acid)	XLGKDRSWPCQYAB-LLVKDONJSA-N		chebi:25384		pmid	21510636;	;formula	C11H12O6
chebi:120275				2-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]benzamide		InChI=1S/C21H30FN3O5/c22-17-4-2-1-3-16(17)21(28)24-18-6-5-15(30-19(18)14-26)7-8-23-20(27)13-25-9-11-29-12-10-25/h1-4,15,18-19,26H,5-14H2,(H,23,27)(H,24,28)/t15-,18-,19+/m1/s1	MSXVOGFBDSGFQQ-LZQZEXGQSA-N	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)C3=CC=CC=C3F	C21H30FN3O5	423.479		chebi:22475		lincs	LSM-31718;	;formula	C21H30FN3O5
chebi:84648				(3R)-3-hydroxyacyl-[acyl-carrier-protein]				chebi:16018		
chebi:100998				1-[(2R,3R,6S)-6-[2-[4-(3-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propylurea		C20H28FN5O3	405.467	CCCNC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CCN2C=C(N=N2)C3=CC(=CC=C3)F	BSYBIQMXMHXRRQ-SCTDSRPQSA-N	InChI=1S/C20H28FN5O3/c1-2-9-22-20(28)23-17-7-6-16(29-19(17)13-27)8-10-26-12-18(24-25-26)14-4-3-5-15(21)11-14/h3-5,11-12,16-17,19,27H,2,6-10,13H2,1H3,(H2,22,23,28)/t16-,17+,19-/m0/s1				lincs	LSM-12371;	;formula	C20H28FN5O3
chebi:93934				N-(2,5-dimethoxyphenyl)sulfonyl-N-(4-methoxyphenyl)cyclohexanecarboxamide		433.520	InChI=1S/C22H27NO6S/c1-27-18-11-9-17(10-12-18)23(22(24)16-7-5-4-6-8-16)30(25,26)21-15-19(28-2)13-14-20(21)29-3/h9-16H,4-8H2,1-3H3	WEUFNPGLFIJPHP-UHFFFAOYSA-N	C22H27NO6S	COC1=CC=C(C=C1)N(C(=O)C2CCCCC2)S(=O)(=O)C3=C(C=CC(=C3)OC)OC		chebi:35358		lincs	LSM-4513;	;formula	C22H27NO6S
chebi:68351				4',5,7-trihydroxy-3-methoxyflavone-7-O-beta-D-glucopyranoside		COc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)cc1	InChI=1S/C22H22O11/c1-30-21-17(27)15-12(25)6-11(31-22-19(29)18(28)16(26)14(8-23)33-22)7-13(15)32-20(21)9-2-4-10(24)5-3-9/h2-7,14,16,18-19,22-26,28-29H,8H2,1H3/t14-,16-,18+,19-,22-/m1/s1	C22H22O11	FQKGNOGAGLOTLV-UKWZQOBBSA-N	5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside	462.40350		chebi:25401	chebi:22798		reaxys	21301585;	;formula	C22H22O11;	;pmid	21261296
chebi:120467				5-methyl-N-[3-(4-nitrophenyl)prop-2-enylideneamino]-1H-pyrazole-3-carboxamide		CC1=CC(=NN1)C(=O)NN=CC=CC2=CC=C(C=C2)[N+](=O)[O-]	299.285	InChI=1S/C14H13N5O3/c1-10-9-13(17-16-10)14(20)18-15-8-2-3-11-4-6-12(7-5-11)19(21)22/h2-9H,1H3,(H,16,17)(H,18,20)	C14H13N5O3	NHCNHNRZDRIZPO-UHFFFAOYSA-N				lincs	LSM-31910;	;formula	C14H13N5O3
chebi:103572				4,4,4-trifluoro-N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)35-23-10-11-25-24(15-23)28(40)37(21(4)18-38)16-20(3)26(42-14-8-7-9-22(5)43-25)17-36(6)27(39)12-13-30(31,32)33/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H2,34,35,41)/t20-,21-,22+,26-/m1/s1	C30H47F3N4O6	NPRRWKGRZALGNG-ZUVQJFRASA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	616.714		chebi:24995		lincs	LSM-14916;	;formula	C30H47F3N4O6
chebi:69601				clethroidoside A		(3beta,16alpha)-16,28-dihydroxyolean-12-en-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside	C47H78O17	KDMNJNSCPQVDIN-JYBDQZIRSA-N	InChI=1S/C47H78O17/c1-42(2)14-15-47(21-50)23(16-42)22-8-9-28-44(5)12-11-30(43(3,4)27(44)10-13-45(28,6)46(22,7)17-29(47)51)63-41-38(64-40-37(58)35(56)32(53)25(19-49)61-40)33(54)26(20-59-41)62-39-36(57)34(55)31(52)24(18-48)60-39/h8,23-41,48-58H,9-21H2,1-7H3/t23-,24+,25+,26-,27-,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,44-,45+,46+,47+/m0/s1	3-O-beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl-3beta,16alpha,28-trihydroxyolean-12-ene	CC1(C)CC[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1	915.11200				pmid	21928797;	;formula	C47H78O17;	;reaxys	22007800
chebi:93994				3-[(4-bromophenyl)methylidene]-1-(2-hydroxyphenyl)-5-phenyl-2-pyrrolone		C1=CC=C(C=C1)C2=CC(=CC3=CC=C(C=C3)Br)C(=O)N2C4=CC=CC=C4O	InChI=1S/C23H16BrNO2/c24-19-12-10-16(11-13-19)14-18-15-21(17-6-2-1-3-7-17)25(23(18)27)20-8-4-5-9-22(20)26/h1-15,26H	418.283	CJOVWWBJTBBBSU-UHFFFAOYSA-N	C23H16BrNO2		chebi:23763		lincs	LSM-4579;	;formula	C23H16BrNO2
chebi:36130				cyclic terpene ketone		cyclic terpene ketone		chebi:36132	chebi:26872		formula	
chebi:120465				N-[1-(benzenesulfonyl)-2,2-dichloroethenyl]-4-methylbenzamide		370.252	InChI=1S/C16H13Cl2NO3S/c1-11-7-9-12(10-8-11)15(20)19-16(14(17)18)23(21,22)13-5-3-2-4-6-13/h2-10H,1H3,(H,19,20)	SVDUYLJULSXDKI-UHFFFAOYSA-N	C16H13Cl2NO3S	CC1=CC=C(C=C1)C(=O)NC(=C(Cl)Cl)S(=O)(=O)C2=CC=CC=C2		chebi:22702		lincs	LSM-31908;	;formula	C16H13Cl2NO3S
chebi:83089				octylsulfamic acid		C8H19NO3S	OGEUVWJPDIDHBN-UHFFFAOYSA-N	InChI=1S/C8H19NO3S/c1-2-3-4-5-6-7-8-9-13(10,11)12/h9H,2-8H2,1H3,(H,10,11,12)	CCCCCCCCNS(O)(=O)=O	209.30600	octylsulfamic acid		chebi:35719		formula	C8H19NO3S
chebi:107937				2-methoxy-N-(2-pyridinylmethyl)-3-dibenzofuranamine		FNVJJASZJKZALN-UHFFFAOYSA-N	InChI=1S/C19H16N2O2/c1-22-19-10-15-14-7-2-3-8-17(14)23-18(15)11-16(19)21-12-13-6-4-5-9-20-13/h2-11,21H,12H2,1H3	C19H16N2O2	COC1=C(C=C2C(=C1)C3=CC=CC=C3O2)NCC4=CC=CC=N4	304.343				lincs	LSM-19314;	;formula	C19H16N2O2
chebi:112454				2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c][1]benzopyran-1-yl)oxy]propanoic acid methyl ester		C18H20O5	316.349	InChI=1S/C18H20O5/c1-10-8-14(22-11(2)17(19)21-3)16-12-6-4-5-7-13(12)18(20)23-15(16)9-10/h8-9,11H,4-7H2,1-3H3	CC1=CC2=C(C3=C(CCCC3)C(=O)O2)C(=C1)OC(C)C(=O)OC	ZWNAXHWQBFOLGY-UHFFFAOYSA-N				lincs	LSM-23866;	;formula	C18H20O5
chebi:63559				HBOA		HBOA	InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)	VMQBFYRBJKDACN-UHFFFAOYSA-N	165.14610	2-hydroxy-2H-1,4-benzoxazin-3(4H)-one	C8H7NO3	2-Hydroxy-1,4-benzoxazin-3-one	OC1Oc2ccccc2NC1=O		chebi:24995	chebi:38131		kegg	C15769;	;pmid	16042337	21214244	14595855	11393516	12240993	16668055	16478218	12324332	10385992	17681563	10680174	15241920;	;formula	C8H7NO3;	;reaxys	149851
chebi:60013				vitexin 2''-O-alpha-L-rhamnoside(1-)		LYGPBZVKGHHTIE-HUBYJIGHSA-M	(1S)-1,5-anhydro-2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-7-oxido-4-oxo-4H-chromen-8-yl]-D-glucitol	vitexin 2''-O-alpha-L-rhamnoside-7-olate	(1S)-1,5-anhydro-2-O-(alpha-L-rhamnopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-7-oxido-4-oxo-4H-chromen-8-yl]-D-glucitol	577.51080	vitexin 2''-O-alpha-L-rhamnoside anion	InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/p-1/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O	C27H29O14				formula	C27H29O14
chebi:131877				DiHETE(1-)		DiHETE anion	DiHETE anions	dihydroxyicosatetraenoates	dihydroxyeicosatetraenoate	dihydroxyicosatetraenoate		chebi:62937	chebi:131871		formula	
chebi:127610				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CNC)[C@H](C)CO	461.576	InChI=1S/C23H31N3O5S/c1-16-14-26(17(2)15-27)23(28)12-18-11-19(9-10-21(18)31-22(16)13-24-3)25-32(29,30)20-7-5-4-6-8-20/h4-11,16-17,22,24-25,27H,12-15H2,1-3H3/t16-,17-,22+/m1/s1	C23H31N3O5S	QTKSJTZHLLMPJE-YVHKJVDXSA-N		chebi:35358		lincs	LSM-39167;	;formula	C23H31N3O5S
chebi:32150				sodium thiosulfate pentahydrate		sodium thiosulfate pentahydrate	sodium sulfurothioate--water (1/5)	disodium thiosulfate pentahydrate	PODWXQQNRWNDGD-UHFFFAOYSA-L	Sodium thiosulfate	thiosulfuric acid, disodium salt, pentahydrate	InChI=1S/2Na.H2O3S2.5H2O/c;;1-5(2,3)4;;;;;/h;;(H2,1,2,3,4);5*1H2/q2*+1;;;;;;/p-2	O3S2.2Na.5H2O	248.18614	[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([S-])(=O)=O	H10Na2O8S2	Na2S2O3.5H2O				wikipedia	Sodium_thiosulfate;	;cas	10102-17-7;	;kegg	D01091;	;formula	H10Na2O8S2	O3S2.2Na.5H2O
chebi:37742				allopyranose		C6H12O6	allopyranose		chebi:37690		formula	C6H12O6
chebi:86977				1-[(9Z)-tetradecenoyl]-2-[(5Z,8Z,11Z,14Z)-icosatetraenoyl]-sn-glycerol		(2S)-1-hydroxy-3-{[(9Z)-tetradec-9-enoyl]oxy}propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	InChI=1S/C37H62O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,24,26,35,38H,3-9,14-15,18,21-23,25,27-34H2,1-2H3/b12-10-,13-11-,17-16-,20-19-,26-24-/t35-/m0/s1	DG(14:1n5/20:4n6)	Diacylglycerol(14:1w5/20:4w6)	C37H62O5	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\\C=C/CCCC	Diacylglycerol(14:1n5/20:4n6)	DAG(14:1w5/20:4w6)	1-Myristoleoyl-2-arachidonoyl-sn-glycerol	DJCGWFGVVMXSPO-LJIUOZACSA-N	DG(14:1(9Z)/20:4(5Z,8Z,11Z,14Z)/0:0)[iso2]	DAG(14:1n5/20:4n6)	DG(14:1w5/20:4w6)	586.88520		chebi:86976	chebi:17815		hmdb	HMDB07054;	;formula	C37H62O5;	;lipid_maps_instance	LMGL02010416
chebi:110123				N-[[(2R,3S)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		431.526	C23H33N3O5	InChI=1S/C23H33N3O5/c1-15-11-26(16(2)13-27)23(29)19-9-18(17-7-5-6-8-17)10-24-22(19)31-20(15)12-25(3)21(28)14-30-4/h7,9-10,15-16,20,27H,5-6,8,11-14H2,1-4H3/t15-,16+,20-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO	AMHLQJBMVIBTQJ-YRNRMSPPSA-N		chebi:35618		lincs	LSM-21550;	;formula	C23H33N3O5
chebi:88860				3-Methyl-1-heptene		CCCCC(C)C=C	InChI=1S/C8H16/c1-4-6-7-8(3)5-2/h5,8H,2,4,6-7H2,1,3H3	112.213	C8H16	QDMFTFWKTYXBIW-UHFFFAOYSA-N	3-methylhept-1-ene				hmdb	HMDB61908;	;pmid	24421258	17107043	15739908	16204997	19127989	19385593;	;formula	C8H16
chebi:110302				2-[(1S,3S,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		519.565	InChI=1S/C29H30FN3O5/c30-23-8-4-5-9-24(23)33-29(36)32-19-10-11-25-21(14-19)22-15-20(37-26(17-34)28(22)38-25)16-27(35)31-13-12-18-6-2-1-3-7-18/h1-11,14,20,22,26,28,34H,12-13,15-17H2,(H,31,35)(H2,32,33,36)/t20-,22-,26-,28+/m0/s1	OEYUNRREIFVABF-UCAWGOPWSA-N	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCCC5=CC=CC=C5	C29H30FN3O5				lincs	LSM-21751;	;formula	C29H30FN3O5
chebi:90373				N-sulfotyrosine		N-sulfo-L-tyrosine	HFDZHKBVRYIMOG-QMMMGPOBSA-N	C([C@H](CC1=CC=C(C=C1)O)NS(O)(=O)=O)(O)=O	InChI=1S/C9H11NO6S/c11-7-3-1-6(2-4-7)5-8(9(12)13)10-17(14,15)16/h1-4,8,10-11H,5H2,(H,12,13)(H,14,15,16)/t8-/m0/s1	261.253	C9H11NO6S		chebi:90090		formula	C9H11NO6S
chebi:37391				1,4,7,10-tetraazacyclododecane		QBPPRVHXOZRESW-UHFFFAOYSA-N	[12]aneN4	1,4,7,10-tetraazacyclododecane	C1CNCCNCCNCCN1	cyclen	InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2	172.27136	C8H20N4				beilstein	606114;	;cas	294-90-6;	;gmelin	50235;	;formula	C8H20N4
chebi:93863				1-methoxy-N-[(2,3,4-trimethoxyphenyl)methyl]-2-propanamine		InChI=1S/C14H23NO4/c1-10(9-16-2)15-8-11-6-7-12(17-3)14(19-5)13(11)18-4/h6-7,10,15H,8-9H2,1-5H3	CTAIAXZIQQOWFD-UHFFFAOYSA-N	269.337	C14H23NO4	CC(COC)NCC1=C(C(=C(C=C1)OC)OC)OC				lincs	LSM-4434;	;formula	C14H23NO4
chebi:52325				3-hydroxydocosanoyl-CoA		3-hydroxydocosanoyl-coenzyme A	3-hydroxy-C22-CoA	CCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C43H78N7O18P3S	1106.10200	InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t31?,32-,36-,37-,38+,42-/m1/s1	VNJQSRVXTRJVAZ-NGZXMKLGSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxydocosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:20060	chebi:33184		formula	C43H78N7O18P3S
chebi:90781				13-oxo-9Z,11E-ODE(1-)		(Z,E)-13-oxooctadeca-9,11-dienoate	13-oxo-(9Z,11E)-octadecadienoate	(9Z,11E)-13-oxooctadecadienoate	(9Z,11E)-13-oxooctadeca-9,11-dienoate	C(CCCC([O-])=O)CCC/C=C\\C=C\\C(CCCCC)=O	JHXAZBBVQSRKJR-BSZOFBHHSA-M	InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,15-12+	C18H29O3	293.422		chebi:76567	chebi:133556	chebi:59836	chebi:57560		formula	C18H29O3
chebi:1148		chebi:675746		2-hydroxybutyric acid		alpha-hydroxybutyric acid	2-hydroxybutanoic acid	2-Hydroxybutanoic acid	C4H8O3	104.10450	alpha-hydroxybutanoic acid	InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)	CCC(O)C(O)=O	AFENDNXGAFYKQO-UHFFFAOYSA-N	2-Hydroxybutyric acid		chebi:24684	chebi:49302		wikipedia	2-Hydroxybutyric_acid;	;cas	600-15-7;	;kegg	C05984;	;hmdb	HMDB00008;	;formula	C4H8O3;	;lipid_maps_instance	LMFA01050004;	;beilstein	878248;	;pmid	168632	164303	15749359;	;reaxys	878248
chebi:51215				zinc octaethylporphyrin		2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphine zinc(II)	InChI=1S/C36H44N4.Zn/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/q-2;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;	[2,3,7,8,12,13,17,18-octaethylporphyrinato(2-)-kappa(4)N(21),N(22),N(23),N(24)]zinc	C36H44N4Zn	598.15152	CCC1=C(CC)C2=[N]3C1=Cc1c(CC)c(CC)c4C=C5C(CC)=C(CC)C6=[N]5[Zn]3(n14)n1c(=C2)c(CC)c(CC)c1=C6	VVUVWOLOUOYXOI-XTPDIVBZSA-N				beilstein	4612711	8181299;	;cas	17632-18-7;	;gmelin	46496;	;formula	C36H44N4Zn
chebi:73620				3-methylthioaspartate(1-)		InChI=1S/C5H9NO4S/c1-11-3(5(9)10)2(6)4(7)8/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-1/t2-,3?/m0/s1	C5H8NO4S	(2R)-2-azaniumyl-3-(methylsulfanyl)succinate	3-(methylsulfanyl)-L-aspartate	3-(methylsulfanyl)aspartate(1-)	AOSGDBLMPHPJQU-SCQFTWEKSA-M	3-(methylthio)-L-aspartate	(2R)-2-ammonio-3-(methylsulfanyl)succinate	CSC([C@H]([NH3+])C([O-])=O)C([O-])=O	178.18600		chebi:63470	chebi:33558		formula	C5H8NO4S
chebi:93023				3,4,5-trifluorobenzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		C23H13F3N2O3S	C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CC(=C(C(=C4)F)F)F	REAKASMONPHWMT-UHFFFAOYSA-N	454.423	InChI=1S/C23H13F3N2O3S/c24-18-12-15(13-19(25)20(18)26)22(29)30-10-3-4-11-32-23-28-27-21(31-23)17-9-5-7-14-6-1-2-8-16(14)17/h1-2,5-9,12-13H,10-11H2				lincs	LSM-3298;	;formula	C23H13F3N2O3S
chebi:110917				4-fluoro-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		565.699	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CNC	InChI=1S/C28H40FN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20-,21-,27-/m1/s1	C28H40FN3O6S	OPIQAKQROYPQNZ-NUFXCCFXSA-N		chebi:24995		lincs	LSM-22361;	;formula	C28H40FN3O6S
chebi:70775				N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine	C23H46N2O6PR		chebi:64583		pmid	7651085;	;formula	C23H46N2O6PR
chebi:133618				leukotriene F4 (1-)		PYSODLWHFWCFLV-VJBFNVCUSA-L	C(/C=C\\CCCCC)/C=C\\C=C\\C=C\\[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)[O-]	leukotriene F4	InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/p-2/b7-6-,10-9-,12-11+,16-13+/t21-,22-,23-,24+/m0/s1	C28H42N2O8S	566.709				formula	C28H42N2O8S
chebi:81632				10-Oxabenzo[def]chrysen-9-one		C19H10O2	9H-Pyreno[1,2-b]pyran-9-one	NHGPSFSQAVBCRE-UHFFFAOYSA-N	270.28150	InChI=1S/C19H10O2/c20-16-9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(19(14)21-16)18(13)17(11)12/h1-10H	O=c1ccc2cc3ccc4cccc5ccc(c2o1)c3c45				kegg	C18281;	;formula	C19H10O2
chebi:81221				Kukoamine B		IWRAOCFRRTWUDF-UHFFFAOYSA-N	NCCCN(CCCCNCCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1	InChI=1S/C28H42N4O6/c29-13-3-18-32(28(38)12-8-22-6-10-24(34)26(36)20-22)17-2-1-14-30-15-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37)	C28H42N4O6	530.65630				kegg	C17616;	;formula	C28H42N4O6
chebi:46889				S-[2,3-bis(palmitoyloxy)propyl]-Cys-Ser-Lys-Lys-Lys-Lys		S-[2,3-bis(palmitoyloxy)propyl]-L-cysteinyl-L-seryl-L-lysyl-L-lysyl-L-lysyl-L-lysine	LJUIOEFZFQRWJG-KKIBDXJDSA-N	S-[2,3-bis(hexadecanoyloxy)propyl]-L-cysteinyl-L-seryl-L-lysyl-L-lysyl-L-lysyl-L-lysine	S-[2,3-bis(palmitoyloxy)-(2RS)-propyl]-[R]-cysteinyl-[S]-seryl-[S]-lysyl-[S]-lysyl-[S]-lysyl-[S]-lysine	1271.82214	InChI=1S/C65H126N10O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-58(77)86-48-51(87-59(78)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-88-50-52(70)60(79)75-57(47-76)64(83)73-54(38-30-34-44-67)62(81)71-53(37-29-33-43-66)61(80)72-55(39-31-35-45-68)63(82)74-56(65(84)85)40-32-36-46-69/h51-57,76H,3-50,66-70H2,1-2H3,(H,71,81)(H,72,80)(H,73,83)(H,74,82)(H,75,79)(H,84,85)/t51?,52-,53-,54-,55-,56-,57-/m0/s1	CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O)OC(=O)CCCCCCCCCCCCCCC	C65H126N10O12S	Pam2CSK4		chebi:46896		formula	C65H126N10O12S
chebi:80614				6-Methylthioguanosine monophosphate		QJRQZGPABIMRAZ-KQYNXXCUSA-N	CSc1nc(N)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	InChI=1S/C11H16N5O7PS/c1-25-9-5-8(14-11(12)15-9)16(3-13-5)10-7(18)6(17)4(23-10)2-22-24(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1	C11H16N5O7PS	393.31300				cas	34020-33-2;	;kegg	C16620;	;formula	C11H16N5O7PS
chebi:119048				N-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-1-phenylmethanesulfonamide		InChI=1S/C15H24N2O4S/c16-9-8-13-6-7-14(15(10-18)21-13)17-22(19,20)11-12-4-2-1-3-5-12/h1-5,13-15,17-18H,6-11,16H2/t13-,14+,15+/m0/s1	C1C[C@H]([C@H](O[C@@H]1CCN)CO)NS(=O)(=O)CC2=CC=CC=C2	C15H24N2O4S	328.429	MDKMCQYBVAECJP-RRFJBIMHSA-N				lincs	LSM-30497;	;formula	C15H24N2O4S
chebi:109735				2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[[1-(2,6-dimethylphenyl)-2,5-dimethyl-3-pyrrolyl]methylideneamino]acetamide		MMINSLKCRLIUGO-UHFFFAOYSA-N	InChI=1S/C26H29N5O3/c1-16-8-7-9-17(2)25(16)31-19(4)11-21(20(31)5)13-28-30-24(32)15-34-26-23(12-27)22(14-33-6)10-18(3)29-26/h7-11,13H,14-15H2,1-6H3,(H,30,32)	459.541	C26H29N5O3	CC1=C(C(=CC=C1)C)N2C(=CC(=C2C)C=NNC(=O)COC3=C(C(=CC(=N3)C)COC)C#N)C				lincs	LSM-21163;	;formula	C26H29N5O3
chebi:96322				3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(3-pyridinylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO	ZNOUXTLFAUQIIE-OUDXUNEISA-N	InChI=1S/C28H31N5O3/c1-19-15-33(20(2)18-34)28(35)25-11-24(23-8-4-6-21(10-23)12-29)14-31-27(25)36-26(19)17-32(3)16-22-7-5-9-30-13-22/h4-11,13-14,19-20,26,34H,15-18H2,1-3H3/t19-,20+,26+/m0/s1	485.578	C28H31N5O3				lincs	LSM-7701;	;formula	C28H31N5O3
chebi:111042				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		FHYFYPZRCDKSKV-IULAASEQSA-N	608.813	C35H52N4O5	InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27+,33-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-22485;	;formula	C35H52N4O5
chebi:127235				LSM-38795		InChI=1S/C28H34N4O4S/c1-21-16-32(22(2)19-33)37(34,35)28-12-11-24(10-9-23-7-5-4-6-8-23)13-26(28)36-27(21)18-31(3)17-25-14-29-20-30-15-25/h4-15,20-22,27,33H,16-19H2,1-3H3/t21-,22-,27+/m1/s1	UAWGSLKNHZLEPQ-LOYIFYEOSA-N	C28H34N4O4S	522.661	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CN=CN=C4)[C@H](C)CO				lincs	LSM-38795;	;formula	C28H34N4O4S
chebi:62308				glycododecaosylceramide		glycododecaosylceramides		chebi:36520		formula	
chebi:57895				1D-myo-inositol 1,3,4,5-tetrakisphosphate(8-)		O[C@H]1[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O	1D-myo-inositol 1,3,4,5-tetrakisphosphate octaanion	InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3-,4+,5-,6-/m0/s1	CIPFCGZLFXVXBG-CNWJWELYSA-F	1D-myo-inositol 1,3,4,5-tetrakisphosphate	492.01200	1D-myo-inositol 1,3,4,5-tetrakis(phosphate)	C6H8O18P4				formula	C6H8O18P4
chebi:87594				2,6-dimethyl-5-hepten-1-ol		2,6-dimethylhept-5-en-1-ol	CC(CO)CCC=C(C)C	142.23860	C9H18O	InChI=1S/C9H18O/c1-8(2)5-4-6-9(3)7-10/h5,9-10H,4,6-7H2,1-3H3	Melonol	WFZFXUZFKAOTRR-UHFFFAOYSA-N		chebi:15734		cas	4234-93-9;	;reaxys	1742156;	;formula	C9H18O
chebi:37269				hexanitratocerate(2-)		512.14564	InChI=1S/Ce.6NO3/c;6*2-1(3)4/q+4;6*-1	hexanitratocerate(2-)	hexanitratocerate(IV)	MXUQWOBUXGXBDB-UHFFFAOYSA-N	CeN6O18	[Ce(NO3)6](2-)	O=N1=[O][Ce--]23456789%10(O1)ON(=O)=[O]2.O=N(O3)=[O]4.O=N(O5)=[O]6.O=N(O7)=[O]8.O=N(O9)=[O]%10				gmelin	356348;	;molbase	729;	;formula	CeN6O18
chebi:64142				tropanyl 3,5-dimethylbenzoate		tropanserinum	tropanserine	tropanserina	MDL 72222	Tropyl 3,5-dimethylbenzoate	C17H23NO2	HDDNYFLPWFSBLN-ZSHCYNCHSA-N	CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1cc(C)cc(C)c1	InChI=1S/C17H23NO2/c1-11-6-12(2)8-13(7-11)17(19)20-16-9-14-4-5-15(10-16)18(14)3/h6-8,14-16H,4-5,9-10H2,1-3H3/t14-,15+,16+	(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3,5-dimethylbenzoate	273.37000	tropanserin		chebi:36054		cas	85181-40-4;	;pmid	3990828	15350826	17948891	2498925	2223050	8429917	19953653	8048747	6472484	1314791	18718451	9838105;	;formula	C17H23NO2;	;reaxys	21043097
chebi:35635				17beta-yohimbol		epiyohimbol	296.40674	yohimban-17beta-ol	YZHQOLWNBFSHQZ-FLTUCWPJSA-N	[H][C@@]12CC[C@@H](O)C[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2	InChI=1S/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/t12-,13-,14+,18-/m0/s1	C19H24N2O		chebi:35637		cas	439-70-3;	;beilstein	92822;	;formula	C19H24N2O
chebi:60037				(+)-epitaxifolin(1-)		CXQWRCVTCMQVQX-GJZGRUSLSA-M	C15H11O7	cis-dihydroquercetin-7-olate	303.24360	O[C@@H]1[C@@H](Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1	(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochroman-7-olate	cis-dihydroquercetin(1-)	InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/p-1/t14-,15-/m0/s1	cis-dihydroquercetin anion				formula	C15H11O7
chebi:100926				2-[(3S,6aR,8R,10aR)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide		InChI=1S/C25H37ClN2O4/c26-20-8-4-7-19(11-20)14-28-15-21(29)16-31-17-24-23(28)10-9-22(32-24)12-25(30)27-13-18-5-2-1-3-6-18/h4,7-8,11,18,21-24,29H,1-3,5-6,9-10,12-17H2,(H,27,30)/t21-,22+,23+,24-/m0/s1	C25H37ClN2O4	UWGYAIIPASVTSB-KEZOAJOQSA-N	C1CCC(CC1)CNC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3CC4=CC(=CC=C4)Cl)O	465.026				lincs	LSM-12299;	;formula	C25H37ClN2O4
chebi:88894				PC(20:4(5Z,8Z,11Z,14Z)/P-18:1(11Z))		Phosphatidylcholine(20:4w6/18:1w7)	[2-({3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	GPCho(20:4n6/18:1n7)	Phosphatidylcholine(38:5)	792.121	BKCKPUXEOILIKW-YNZCAZTGSA-N	Phosphatidylcholine(20:4/18:1)	PC(20:4n6/18:1n7)	Lecithin	PC(20:4w6/18:1w7)	GPCho(38:5)	PC(38:5)	Phosphatidylcholine(20:4n6/18:1n7)	GPCho(20:4w6/18:1w7)	C(C(COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)O/C=C\\CCCCCCCC/C=C\\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,25,27,31,33,38,41,45H,6-13,15,18,21,23-24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b16-14-,19-17-,22-20-,27-25-,33-31-,41-38-	GPCho(20:4/18:1)	PC aa C38:5	C46H82NO7P	1-Arachidonoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphocholine	PC(20:4/18:1)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08457;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO7P;	;pmid	24023812
chebi:29585		chebi:42790		gabaculine		141.16778	Gabaculine	C7H11NO2	(3R)-3-aminocyclohex-1-ene-1-carboxylic acid	C7H9NO2	ZCGFCFMGAXXBTD-ZCFIWIBFSA-N	[H]OC(=O)C1=C([H])[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C1([H])[H]	GABACULINE	InChI=1S/C7H11NO2/c8-6-3-1-2-5(4-6)7(9)10/h4,6H,1-3,8H2,(H,9,10)/t6-/m1/s1	3-Amino-2,3-dihydrobenzoic acid				cas	87980-11-8;	;pdbechem	GBC;	;kegg	C12110;	;knapsack	C00000740;	;formula	C7H9NO2	141.16778	C7H11NO2
chebi:49410		chebi:19985	chebi:49408		3-chlorobenzoic acid		InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)	C7H5ClO2	3-chlorobenzoic acid	156.56610	OC(=O)c1cccc(Cl)c1	m-chlorobenzoic acid	LULAYUGMBFYYEX-UHFFFAOYSA-N		chebi:51967		cas	535-80-8;	;pdbechem	3BZ;	;hmdb	HMDB01544;	;gmelin	3664;	;formula	C7H5ClO2	156.56610;	;beilstein	907218;	;agr	IND44746242;	;reaxys	907218;	;pmid	22805844	3107223	24082747;	;metacyc	CPD-3486
chebi:80711				Luteoskyrin		C30H22O12	Cc1cc(O)c2C(=O)C3=C(O)C4C(O)C5C6C(O)C(C(O)=C7C(=O)c8c(O)cc(C)c(O)c8C(=O)C467)C35C(=O)c2c1O	574.48850	KXNUPFFSGSRABD-UHFFFAOYSA-N	InChI=1S/C30H22O12/c1-5-3-7(31)9-11(19(5)33)27(41)29-13-14-24(38)17(29)26(40)16-22(36)10-8(32)4-6(2)20(34)12(10)28(42)30(14,16)18(23(13)37)25(39)15(29)21(9)35/h3-4,13-14,17-18,23-24,31-34,37-40H,1-2H3		chebi:3992		cas	21884-44-6;	;kegg	C16763;	;formula	C30H22O12
chebi:6919				mezlocillin		6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid	mezlocillinum	Mezlin	C21H25N5O8S2	InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1	539.58200	mezlocillin	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C(O)=O	mezlocilline	YPBATNHYBCGSSN-VWPFQQQWSA-N	6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanic acid	mezlocilina	Mezlocillin	(2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		chebi:17334		wikipedia	Mezlocillin;	;cas	51481-65-3;	;kegg	C07221	D05021;	;formula	C21H25N5O8S2;	;patent	DE2152967	US3974142;	;beilstein	6081499;	;drugbank	DB00948;	;pmid	1701026	9403281;	;reaxys	6081499
chebi:17027		chebi:11519	chebi:2605	chebi:13764		allysine		2-amino-6-oxohexanoic acid	2-Aminoadipate 6-semialdehyde	145.15648	C6H11NO3	[H]C(=O)CCCC(N)C(O)=O	GFXYTQPNNXGICT-UHFFFAOYSA-N	HCO-[CH2]3-CH(NH2)-COOH	allysine	Allysine	2-amino-5-formylvaleric acid	alpha-aminoadipic delta-semialdehyde	6-oxonorleucine	InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)	alpha-aminoadipic acid delta-semialdehyde		chebi:83925		beilstein	1857434;	;cas	1962-83-0;	;kegg	C01475;	;formula	C6H11NO3
chebi:65587				caseamemebrol B		InChI=1S/C29H42O9/c1-9-15(3)22(32)14-28(8)17(5)11-24(33)29-21(26(35-18(6)30)38-27(29)36-19(7)31)12-20(13-23(28)29)37-25(34)16(4)10-2/h9,12,16-17,20,22-24,26-27,32-33H,1,3,10-11,13-14H2,2,4-8H3/t16?,17-,20-,22-,23+,24+,26+,27-,28-,29-/m0/s1	C29H42O9	FVXRSGIAXHNGNZ-DHKDGQATSA-N	[H][C@]12C[C@@H](OC(=O)C(C)CC)C=C3[C@@H](O[C@H](OC(C)=O)[C@]13[C@H](O)C[C@H](C)[C@]2(C)C[C@H](O)C(=C)C=C)OC(C)=O	(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-bis(acetyloxy)-10-hydroxy-7-[(2S)-2-hydroxy-3-methylidenepent-4-en-1-yl]-7,8-dimethyl-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl 2-methylbutanoate	534.63840	(2R,5R,6R,8S,9S,10R,12S,18S,19R)-18,19-diacetoxy-18,19-epoxy-6-hydroxy-2-(2-methylbutanoyloxy)-cleroda-12-hydroxy-3,13(16),14-triene		chebi:35681	chebi:47622	chebi:37407		pmid	14709876;	;formula	C29H42O9
chebi:121913				1-(3-chlorophenyl)-3-[[5-(hydroxymethyl)-2-methyl-3-oxo-4-pyridinylidene]methylamino]thiourea		350.825	CC1=NC=C(C(=CNNC(=S)NC2=CC(=CC=C2)Cl)C1=O)CO	C15H15ClN4O2S	WPZHZVUOCUMHAL-UHFFFAOYSA-N	InChI=1S/C15H15ClN4O2S/c1-9-14(22)13(10(8-21)6-17-9)7-18-20-15(23)19-12-4-2-3-11(16)5-12/h2-7,18,21H,8H2,1H3,(H2,19,20,23)				lincs	LSM-33356;	;formula	C15H15ClN4O2S
chebi:116341				2-furancarboxylic acid [4-[[1-(4-ethoxycarbonylphenyl)-3,5-dioxo-4-pyrazolidinylidene]methyl]-2-methoxyphenyl] ester		476.436	QALIHEAITYRYDK-UHFFFAOYSA-N	CCOC(=O)C1=CC=C(C=C1)N2C(=O)C(=CC3=CC(=C(C=C3)OC(=O)C4=CC=CO4)OC)C(=O)N2	C25H20N2O8	InChI=1S/C25H20N2O8/c1-3-33-24(30)16-7-9-17(10-8-16)27-23(29)18(22(28)26-27)13-15-6-11-19(21(14-15)32-2)35-25(31)20-5-4-12-34-20/h4-14H,3H2,1-2H3,(H,26,28)		chebi:48470		lincs	LSM-27795;	;formula	C25H20N2O8
chebi:99				(-)-maackiain		Inermin	C16H12O5	(-)-Maackiain	284.26350	[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1cc3OCOc3cc21	InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1	HUKSJTUUSUGIDC-ZBEGNZNMSA-N	(6aR,12aR)-3-hydroxy-8,9-methylenedioxypterocarpane	(6aR,12aR)-6a,12a-dihydro-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-3-ol	Inermine		chebi:73029		kegg	C10502;	;hmdb	HMDB36629;	;formula	C16H12O5;	;cas	2035-15-6;	;metacyc	CPD-3631;	;knapsack	C00002546;	;reaxys	1262886
chebi:17204		chebi:20274	chebi:11925	chebi:1747		4,5-dioxopentanoic acid		4,5-dioxopentanoic acid	[H]C(=O)C(=O)CCC(O)=O	130.09874	4-oxoglutarate semialdehyde	C5H6O4	InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)	4-Oxoglutarate semialdehyde	YHUFRVYVNKGICT-UHFFFAOYSA-N	4,5-Dioxopentanoate		chebi:35951		pdbechem	HKV;	;kegg	C02800;	;formula	C5H6O4
chebi:79280				1-hexadecyl-2-acetyl-sn-glycero-3-phosphoethanolamine		1-palmityl-2-acetyl-sn-glycero-3-phosphoethanolamine	InChI=1S/C23H48NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-28-20-23(31-22(2)25)21-30-32(26,27)29-19-17-24/h23H,3-21,24H2,1-2H3,(H,26,27)/t23-/m1/s1	LEBRETLBLINJDM-HSZRJFAPSA-N	PE(O-16:0/2:0)	CCCCCCCCCCCCCCCCOC[C@H](COP(O)(=O)OCCN)OC(C)=O	1-O-hexadecyl-2-acetyl-sn-glycero-3-phosphoethanolamine	1-O-palmityl-2-acetyl-sn-glycero-3-phosphoethanolamine	(19R)-25-amino-22-hydroxy-22-oxido-17,21,23-trioxa-22lambda(5)-phosphapentacosan-19-yl acetate	481.60350	C23H48NO7P		chebi:36712		formula	C23H48NO7P
chebi:128495				(1S)-N-(3,5-dimethyl-4-isoxazolyl)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C26H35N5O6S	YLJRINDHTKJIMW-OAQYLSRUSA-N	CCS(=O)(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)NC5=C(ON=C5C)C	545.653	InChI=1S/C26H35N5O6S/c1-6-38(34,35)30-11-9-26(10-12-30)15-31(25(33)27-23-16(2)28-37-17(23)3)21(14-32)24-22(26)19-8-7-18(36-5)13-20(19)29(24)4/h7-8,13,21,32H,6,9-12,14-15H2,1-5H3,(H,27,33)/t21-/m1/s1				lincs	LSM-40049;	;formula	C26H35N5O6S
chebi:37208				pinitol		C7H14O6	3-O-methyl-chiro-inositol	pinitol		chebi:61362		cas	484-68-4;	;pmid	24374864	24503502;	;formula	C7H14O6
chebi:31431				Copper gluconate		Copper gluconate	453.841	[Cu++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O	InChI=1S/2C6H12O7.Cu/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1	2C6H11O7.Cu	OCUCCJIRFHNWBP-IYEMJOQQSA-L				cas	527-09-3;	;kegg	D02395	C12278;	;formula	2C6H11O7.Cu
chebi:51435				cucurbit[5]uril		C30H30N20O10	InChI=1S/C30H30N20O10/c51-21-31-1-32-12-14-36(22(32)52)4-40-16-18-44(26(40)56)8-48-20-19-47(29(48)59)7-43-17-15-39(25(43)55)3-35(21)13-11(31)33-2-34(12)24(54)38(14)6-42(16)28(58)46(18)10-50(20)30(60)49(19)9-45(17)27(57)41(15)5-37(13)23(33)53/h11-20H,1-10H2/t11-,12+,13+,14-,15-,16+,17+,18-,19-,20+	[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%14[H])[C@]6([H])[C@@]7%13[H])[C@]8([H])[C@@]9%12[H])[C@]%10([H])[C@@]%113[H]	830.68800	VKSVEHYLRGITRK-QVQDFVARSA-N	CB[5]				beilstein	9036846;	;gmelin	2632103;	;formula	C30H30N20O10
chebi:115161				N-[(5S,6S,9S)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C28H41N3O5/c1-18-15-31(27(33)21-8-6-5-7-9-21)19(2)17-36-24-14-22(29-26(32)20-10-11-20)12-13-23(24)28(34)30(3)16-25(18)35-4/h12-14,18-21,25H,5-11,15-17H2,1-4H3,(H,29,32)/t18-,19-,25+/m0/s1	C28H41N3O5	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCCCC4	499.643	HUUYFVWWRMTXKP-XHNVNVPESA-N		chebi:24995		lincs	LSM-26621;	;formula	C28H41N3O5
chebi:127369				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide		724.833	InChI=1S/C35H47F3N4O7S/c1-22-18-42(23(2)21-43)34(44)30-17-29(40-50(45,46)33-25(4)39-49-26(33)5)14-15-31(30)48-24(3)9-7-8-16-47-32(22)20-41(6)19-27-10-12-28(13-11-27)35(36,37)38/h10-15,17,22-24,32,40,43H,7-9,16,18-21H2,1-6H3/t22-,23+,24-,32+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	CBAAPWVHONFTKW-PWRHEVILSA-N	C35H47F3N4O7S		chebi:24995		lincs	LSM-38927;	;formula	C35H47F3N4O7S
chebi:82953				1-(3-O-sulfonato-beta-D-galactosyl)ceramide(1-)		OC[C@H]1O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H]1O	1-(3-O-sulfo-beta-D-galactosyl)-ceramide	C10H16NO11SR2		chebi:58958		pmid	9030544;	;formula	C10H16NO11SR2
chebi:51329				esoxybutynin		esoxybutynin	4-(diethylamino)but-2-yn-1-yl (2S)-cyclohexyl(hydroxy)phenylacetate	CCN(CC)CC#CCOC(=O)[C@@](O)(C1CCCCC1)c1ccccc1	357.48648	XIQVNETUBQGFHX-QFIPXVFZSA-N	esoxybutynine	esoxybutyninum	C22H31NO3	esoxibutinina	InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/t22-/m0/s1		chebi:7856		cas	119618-22-3;	;drugbank	DB01062;	;formula	C22H31NO3
chebi:53678				3-chloro-L-tyrosine		InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1	3-chloro-L-tyrosine	ClY	N[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O	3-chlorotyrosine	ACWBBAGYTKWBCD-ZETCQYMHSA-N	215.63400	C9H10ClNO3		chebi:83822	chebi:23129		beilstein	2941263;	;hmdb	HMDB01885;	;formula	C9H10ClNO3;	;cas	7423-93-0;	;pmid	22609005	15589368	9151778	18405660;	;reaxys	2941263
chebi:60657		chebi:77597		1,2-di-O-arachidonoyl-sn-glycero-3-phosphocholine		Diarachidonoylphosphatidylcholine	DAPC	Diarachidonyl lecithin	1,2-Diarachidonyl-L-alpha-glycerophosphorylcholine	(7R,14Z,17Z,20Z,23Z)-4-hydroxy-7-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphanonacosa-14,17,20,23-tetraen-1-aminium 4-oxide	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	PC(20:4/20:4)	830.12450	1,2-diarachidonoyl-sn-glycero-3-phosphocholine	PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))	Diarachidonyl phosphatidylcholine	1,2-Diarachidyl-3-phosphatidylcholine	1,2-Diarachidonoyl-glycero-3-phosphocholine	1,2-di-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine	C48H80NO8P	LZLVZIFMYXDKCN-QJWFYWCHSA-N	InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,32-35,46H,6-13,18-19,24-25,30-31,36-45H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-/t46-/m1/s1	1,2-Diarachidonylphosphatidylcholine		chebi:57643		cas	17688-29-8;	;pmid	9294215	10320809;	;reaxys	5706018;	;formula	C48H80NO8P;	;lipid_maps_instance	LMGP01011052
chebi:105406				2-[(2-nitrophenyl)thio]-1-cyclooctanone		279.356	C14H17NO3S	DURJJDLFRHUNEU-UHFFFAOYSA-N	C1CCCC(=O)C(CC1)SC2=CC=CC=C2[N+](=O)[O-]	InChI=1S/C14H17NO3S/c16-12-8-3-1-2-4-10-14(12)19-13-9-6-5-7-11(13)15(17)18/h5-7,9,14H,1-4,8,10H2				lincs	LSM-16769;	;formula	C14H17NO3S
chebi:113228				N-[[[oxo(thiophen-2-yl)methyl]hydrazo]-sulfanylidenemethyl]benzamide		MLMDSAPNHYWIIW-UHFFFAOYSA-N	C1=CC=C(C=C1)C(=O)NC(=S)NNC(=O)C2=CC=CS2	305.378	C13H11N3O2S2	InChI=1S/C13H11N3O2S2/c17-11(9-5-2-1-3-6-9)14-13(19)16-15-12(18)10-7-4-8-20-10/h1-8H,(H,15,18)(H2,14,16,17,19)		chebi:22723		lincs	LSM-24639;	;formula	C13H11N3O2S2
chebi:123981				N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C28H44F3N3O5	InChI=1S/C28H44F3N3O5/c1-19-16-34(20(2)18-35)27(37)23-15-22(32(4)5)10-11-24(23)39-21(3)9-7-8-14-38-25(19)17-33(6)26(36)12-13-28(29,30)31/h10-11,15,19-21,25,35H,7-9,12-14,16-18H2,1-6H3/t19-,20-,21+,25-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	IUWUHICBQVKRRR-HULNYRCFSA-N	559.662		chebi:24995		lincs	LSM-35423;	;formula	C28H44F3N3O5
chebi:97317				1-[(4S,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-methoxyphenyl)urea		InChI=1S/C29H40N4O5/c1-19-15-33(16-21-9-10-21)20(2)18-38-26-12-11-23(14-25(26)28(34)32(3)17-27(19)37-5)31-29(35)30-22-7-6-8-24(13-22)36-4/h6-8,11-14,19-21,27H,9-10,15-18H2,1-5H3,(H2,30,31,35)/t19-,20+,27-/m1/s1	C29H40N4O5	NFEVTECKVPPYCJ-IOKPGSKQSA-N	524.653	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4		chebi:24995		lincs	LSM-8696;	;formula	C29H40N4O5
chebi:88174				7,9-di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione		O1C2(CCC1=O)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2	InChI=1S/C17H24O3/c1-15(2,3)11-9-17(8-7-13(18)20-17)10-12(14(11)19)16(4,5)6/h9-10H,7-8H2,1-6H3	C17H24O3	7,9-di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione	ZTMZUYHXZPUDRF-UHFFFAOYSA-N	276.371		chebi:3992	chebi:51689	chebi:25000		reaxys	4752747;	;formula	C17H24O3
chebi:28519		chebi:18585	chebi:238		(5-L-Glutamyl)-L-glutamate		C6H10O4	(5-L-Glutamyl)-L-glutamate	(5-L-glutamyl)-L-glutamate		chebi:18584		kegg	C05282;	;formula	C6H10O4
chebi:109653				2-[[2-[5-(4-morpholinylsulfonyl)-2-thiophenyl]-1-oxoethyl]amino]-5-phenyl-3-thiophenecarboxamide		C21H21N3O5S3	491.608	C1COCCN1S(=O)(=O)C2=CC=C(S2)CC(=O)NC3=C(C=C(S3)C4=CC=CC=C4)C(=O)N	MSYCTQCXKWCEQM-UHFFFAOYSA-N	InChI=1S/C21H21N3O5S3/c22-20(26)16-13-17(14-4-2-1-3-5-14)31-21(16)23-18(25)12-15-6-7-19(30-15)32(27,28)24-8-10-29-11-9-24/h1-7,13H,8-12H2,(H2,22,26)(H,23,25)				lincs	LSM-21081;	;formula	C21H21N3O5S3
chebi:128345				LSM-39900		415.484	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)11-10-16-8-9-18(28-4)19(30-16)13-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16+,18-,19-/m0/s1	HLSMAPUQSFTYPM-FXECBMLZSA-N	C[C@H]1C(=O)N(CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	C22H29N3O5		chebi:24995		lincs	LSM-39900;	;formula	C22H29N3O5
chebi:117390				N-[(1R,3R,4aR,9aS)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C29H27ClN2O7	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=C(C=C6)Cl	InChI=1S/C29H27ClN2O7/c30-18-4-1-16(2-5-18)13-31-27(34)12-20-11-22-21-10-19(6-8-23(21)39-28(22)26(14-33)38-20)32-29(35)17-3-7-24-25(9-17)37-15-36-24/h1-10,20,22,26,28,33H,11-15H2,(H,31,34)(H,32,35)/t20-,22-,26-,28+/m1/s1	CZQHDZKSVGPVAK-DFQMGKBUSA-N	550.988				lincs	LSM-28839;	;formula	C29H27ClN2O7
chebi:96626				1-[2-[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]ethynyl]-1-cyclopentanol		LZCYHHOYYPSMEH-ZWOKBUDYSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@H]1CNC)[C@@H](C)CO	InChI=1S/C22H32N2O5S/c1-16-14-24(17(2)15-25)30(27,28)21-7-6-18(8-11-22(26)9-4-5-10-22)12-19(21)29-20(16)13-23-3/h6-7,12,16-17,20,23,25-26H,4-5,9-10,13-15H2,1-3H3/t16-,17-,20-/m0/s1	C22H32N2O5S	436.567		chebi:35618		lincs	LSM-8005;	;formula	C22H32N2O5S
chebi:70609				feselol		7-[[(1R,4aS,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]chromen-2-one	Moschatol	C24H30O4	MCTDXPDDZLFJHR-XLRKYUMYSA-N	382.49260	[H][C@]12CC=C(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@]1(C)CC[C@@H](O)C2(C)C	InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h5-8,10,13,18,20-21,25H,9,11-12,14H2,1-4H3/t18-,20-,21-,24+/m1/s1				cas	51020-36-1;	;pmid	20961138;	;formula	C24H30O4
chebi:107929				N-methyl-2-[[4-methyl-5-[(4-nitrophenoxy)methyl]-1,2,4-triazol-3-yl]thio]acetamide		InChI=1S/C13H15N5O4S/c1-14-12(19)8-23-13-16-15-11(17(13)2)7-22-10-5-3-9(4-6-10)18(20)21/h3-6H,7-8H2,1-2H3,(H,14,19)	CNC(=O)CSC1=NN=C(N1C)COC2=CC=C(C=C2)[N+](=O)[O-]	C13H15N5O4S	337.356	FIHFVZJDXRIOLX-UHFFFAOYSA-N		chebi:35618		lincs	LSM-19306;	;formula	C13H15N5O4S
chebi:52002				Cy3.5 dye		C31H27N2R2	427.55950	[H]C(=CC([H])=C1N([*])c2ccc3ccccc3c2C1(C)C)C1=[N+]([*])c2ccc3ccccc3c2C1(C)C		chebi:37987		formula	C31H27N2R2
chebi:122748				(4S,7S,8S)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		484.611	InChI=1S/C22H36N4O6S/c1-7-10-23-22(28)26-12-15(2)20(31-5)13-25(4)21(27)18-11-17(24-33(6,29)30)8-9-19(18)32-14-16(26)3/h8-9,11,15-16,20,24H,7,10,12-14H2,1-6H3,(H,23,28)/t15-,16-,20+/m0/s1	FSCFODAWIHEFCQ-TWOQFEAHSA-N	CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C	C22H36N4O6S		chebi:24995		lincs	LSM-34191;	;formula	C22H36N4O6S
chebi:98102				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyridin-4-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		InChI=1S/C34H35N5O3S/c1-34(2,3)43(42)39-22-28-20-29(33(41)37-17-13-23-11-15-36-16-12-23)38-32(31(28)30(39)14-18-40)27-6-4-5-26(19-27)25-9-7-24(21-35)8-10-25/h4-12,15-16,19-20,30,40H,13-14,17-18,22H2,1-3H3,(H,37,41)/t30-,43-/m0/s1	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCCC5=CC=NC=C5	593.741	SEESJXJXYIRQQP-IPKWWJLYSA-N	C34H35N5O3S		chebi:18379		lincs	LSM-9481;	;formula	C34H35N5O3S
chebi:131179				1-(4-methoxyphenyl)sulfonyl-2-benzimidazolamine		HPRFQHGWMAWFQS-UHFFFAOYSA-N	InChI=1S/C14H13N3O3S/c1-20-10-6-8-11(9-7-10)21(18,19)17-13-5-3-2-4-12(13)16-14(17)15/h2-9H,1H3,(H2,15,16)	303.338	C14H13N3O3S	COC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3N=C2N		chebi:35358		lincs	LSM-2145;	;formula	C14H13N3O3S
chebi:118856				N-[2-[(2S,5S,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]ethyl]-3,5-dichlorobenzamide		C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NS(=O)(=O)C3=CC=CC=C3	C21H24Cl2N2O5S	DOQFJJOYHUUDAI-YSIASYRMSA-N	487.398	InChI=1S/C21H24Cl2N2O5S/c22-15-10-14(11-16(23)12-15)21(27)24-9-8-17-6-7-19(20(13-26)30-17)25-31(28,29)18-4-2-1-3-5-18/h1-5,10-12,17,19-20,25-26H,6-9,13H2,(H,24,27)/t17-,19-,20+/m0/s1				lincs	LSM-30305;	;formula	C21H24Cl2N2O5S
chebi:92795				4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol		268.351	CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	C18H20O2	InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3	RGLYKWWBQGJZGM-UHFFFAOYSA-N				lincs	LSM-3001;	;formula	C18H20O2
chebi:47921				cis-2-coumarate		PMOWTIHVNWZYFI-WAYWQWQTSA-M	cis-2-coumarate	Oc1ccccc1\\C=C/C([O-])=O	InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5-	(2Z)-3-(2-hydroxyphenyl)prop-2-enoate	163.15008	C9H7O3	(2Z)-3-(2-hydroxyphenyl)acrylate	cis-2-hydroxycinnamate		chebi:11594		beilstein	3944847;	;reaxys	3944847;	;formula	C9H7O3
chebi:76784				poly(dA,dC)		(C9H12N3O6P)m.(C10H12N5O5P)n				pmid	3771789;	;formula	(C9H12N3O6P)m.(C10H12N5O5P)n
chebi:91013				D-ribose 5-triphosphate(4-)		OC1O[C@H](COP(OP(=O)(OP(=O)([O-])[O-])[O-])([O-])=O)[C@@H](O)[C@H]1O	InChI=1S/C5H13O14P3/c6-3-2(17-5(8)4(3)7)1-16-21(12,13)19-22(14,15)18-20(9,10)11/h2-8H,1H2,(H,12,13)(H,14,15)(H2,9,10,11)/p-4/t2-,3-,4-,5?/m1/s1	D-ribose 5-triphosphate	ZJJBHGDNOZLBIL-SOOFDHNKSA-J	C5H9O14P3	386.038				pmid	22089136;	;formula	C5H9O14P3
chebi:128425				N-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide		C26H33FN2O6S2	CZHSEBKISOBDGL-OSWQYVSFSA-N	InChI=1S/C26H33FN2O6S2/c1-18-15-29(19(2)17-30)37(33,34)26-13-8-21(20-6-4-5-7-20)14-24(26)35-25(18)16-28(3)36(31,32)23-11-9-22(27)10-12-23/h6,8-14,18-19,25,30H,4-5,7,15-17H2,1-3H3/t18-,19+,25+/m0/s1	552.682	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO		chebi:35358		lincs	LSM-39980;	;formula	C26H33FN2O6S2
chebi:33138				pyrazolidine		C3H8N2	tetrahydropyrazole	USPWKWBDZOARPV-UHFFFAOYSA-N	pyrazolidine	InChI=1S/C3H8N2/c1-2-4-5-3-1/h4-5H,1-3H2	C1CNNC1	1,2-diazacyclopentane	72.10910				beilstein	102461;	;cas	504-70-1;	;wikipedia	Pyrazolidine;	;formula	C3H8N2;	;reaxys	102461
chebi:130450				1-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	InChI=1S/C30H34F3N3O5S/c1-19-5-7-22(8-6-19)23-9-14-28-26(15-23)41-27(20(2)16-36(21(3)18-37)42(28,39)40)17-35(4)29(38)34-25-12-10-24(11-13-25)30(31,32)33/h5-15,20-21,27,37H,16-18H2,1-4H3,(H,34,38)/t20-,21-,27-/m1/s1	605.670	C30H34F3N3O5S	IIFWPLPYOKXIHM-LGVUCKNBSA-N				lincs	LSM-41999;	;formula	C30H34F3N3O5S
chebi:51702				enoate ester		enoate esters	enoate	68.03090	C3O2R4	enoates	[*]\\C([*])=C(\\[*])C(=O)O[*]		chebi:51737		formula	C3O2R4
chebi:17445		chebi:1550	chebi:11833	chebi:39897	chebi:20076		3-hydroxyphenylacetic acid		3-hydroxybenzeneacetic acid	(m-hydroxyphenyl)acetic acid	C8H8O3	FVMDYYGIDFPZAX-UHFFFAOYSA-N	m-hydroxyphenylacetic acid	3-Hydroxyphenylacetic acid	InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)	152.14732	3-hydroxyphenylacetic acid	OC(=O)Cc1cccc(O)c1	(3-hydroxyphenyl)acetic acid		chebi:25384		cas	621-37-4;	;pdbechem	3HP;	;kegg	C05593;	;hmdb	HMDB00440;	;formula	C8H8O3;	;beilstein	2086506;	;patent	US5639643;	;pmid	20579527	22919580	24287915	23319439	5350345	7264927	19083460;	;metacyc	3-HYDROXYPHENYLACETATE;	;reaxys	2086506
chebi:86849				lignin cw compound-3035		342.110338296	InChI=1S/C19H18O6/c1-13(21)24-18-9-8-14(11-19(18)23-3)10-15(12-20)25-17-7-5-4-6-16(17)22-2/h4-12H,1-3H3/b15-10-	C19H18O6	ZQRNALPVJZNFRZ-GDNBJRDFSA-N	CC(=O)OC=1C=CC(/C=C(/C=O)\\OC2=CC=CC=C2OC)=CC1OC		chebi:36054		formula	C19H18O6
chebi:124812				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		561.630	C30H35N5O6	InChI=1S/C30H35N5O6/c1-19-16-35(20(2)18-36)29(38)25-15-23(32-28(37)21-11-13-31-14-12-21)7-10-26(25)41-27(19)17-34(3)30(39)33-22-5-8-24(40-4)9-6-22/h5-15,19-20,27,36H,16-18H2,1-4H3,(H,32,37)(H,33,39)/t19-,20+,27-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	QWFSWDLRFATGAF-VKIDHGPPSA-N				lincs	LSM-36254;	;formula	C30H35N5O6
chebi:97789				2-[(3R,6aS,8R,10aS)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-chlorophenyl)methyl]acetamide		VYCGBAYEGCCJIH-CJTFWIGWSA-N	InChI=1S/C25H29ClF2N2O4/c26-18-3-1-16(2-4-18)11-29-25(32)10-21-6-8-23-24(34-21)15-33-14-20(31)13-30(23)12-17-9-19(27)5-7-22(17)28/h1-5,7,9,20-21,23-24,31H,6,8,10-15H2,(H,29,32)/t20-,21-,23+,24-/m1/s1	C25H29ClF2N2O4	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=C(C=CC(=C3)F)F)O)O[C@H]1CC(=O)NCC4=CC=C(C=C4)Cl	494.959				lincs	LSM-9168;	;formula	C25H29ClF2N2O4
chebi:113359				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide		BGKHIKCFNCIYGU-IRFCIJBXSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)N=N2)[C@@H](C)CO	C23H35N5O5S	InChI=1S/C23H35N5O5S/c1-17-8-5-6-9-22(17)34(31,32)26(4)14-21-18(2)12-28(19(3)15-29)23(30)10-7-11-27-13-20(16-33-21)24-25-27/h5-6,8-9,13,18-19,21,29H,7,10-12,14-16H2,1-4H3/t18-,19-,21+/m0/s1	493.621		chebi:24995		lincs	LSM-24770;	;formula	C23H35N5O5S
chebi:34801				isoxathion		SDMSCIWHRZJSRN-UHFFFAOYSA-N	Isoxathion	O,O-Diethyl O-(5-phenyl-3-isoxazolyl) phosphorothioate	O,O-Diethyl O-(3-(5-phenyl)-1,2-isoxazolyl)phosphorothionate	313.31024	InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3	Karphos	C13H16NO4PS	O,O-diethyl O-(5-phenyl-1,2-oxazol-3-yl) phosphorothionate	O,O-diethyl O-(5-phenylisoxazol-3-yl) thiophosphate	CCOP(=S)(OCC)Oc1cc(on1)-c1ccccc1				wikipedia	Isoxathion;	;kegg	C14580;	;formula	C13H16NO4PS;	;cas	18854-01-8;	;patent	NZ190244	EG17168;	;pmid	24418711	9004458;	;reaxys	1222135
chebi:60162				alpha-D-Gal-(1->3)-alpha-D-Gal-OMe		methyl 3-O-alpha-D-galactopyranosyl-alpha-D-galactopyranoside	CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O	alpha-D-Galp-(1->3)-alpha-D-Galp-OMe	WOKXHOIRHHAHDA-ZIKIEBHGSA-N	methyl alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranoside	356.32310	InChI=1S/C13H24O11/c1-21-12-10(20)11(7(17)5(3-15)22-12)24-13-9(19)8(18)6(16)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8+,9-,10-,11+,12+,13-/m1/s1	C13H24O11				beilstein	4786729;	;pmid	19913595;	;formula	C13H24O11
chebi:98713				N-[(2S,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-methylbenzenesulfonamide		CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3	C24H30N2O5S	458.572	YSHLOQAWMNLOEI-MDNUFGMLSA-N	InChI=1S/C24H30N2O5S/c1-17-6-9-21(10-7-17)32(29,30)25-22-11-8-20(31-23(22)16-27)14-24(28)26-13-12-18-4-2-3-5-19(18)15-26/h2-7,9-10,20,22-23,25,27H,8,11-16H2,1H3/t20-,22+,23+/m0/s1				lincs	LSM-10092;	;formula	C24H30N2O5S
chebi:82252				Etacelasil		Alsol	InChI=1S/C11H25ClO6Si/c1-13-5-8-16-19(11-4-12,17-9-6-14-2)18-10-7-15-3/h4-11H2,1-3H3	C11H25ClO6Si	COCCO[Si](CCCl)(OCCOC)OCCOC	SLZWEMYSYKOWCG-UHFFFAOYSA-N	316.85100				cas	37894-46-5;	;kegg	C19131;	;formula	C11H25ClO6Si
chebi:78253				N-hexanoylsphingosine-1-phosphoethanolamine zwitterion		InChI=1S/C26H53N2O6P/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-25(29)24(28-26(30)20-17-6-4-2)23-34-35(31,32)33-22-21-27/h18-19,24-25,29H,3-17,20-23,27H2,1-2H3,(H,28,30)(H,31,32)/b19-18+/t24-,25+/m0/s1	N-caproylsphingosine-1-phosphoethanolamine zwitterion	520.68260	N-caproylsphing-4-enine-1-phosphoethanolamine zwitterion	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC(=O)CCCCC	PRZFATFRGRQGHI-WHUSYDGZSA-N	C26H53N2O6P	N-hexanoyl-sphing-4-enine-1-phosphoethanolamine	N-hexanoylsphing-4-enine-1-phosphoethanolamine zwitterion		chebi:73203		formula	C26H53N2O6P
chebi:119176				LSM-30625		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO	NAOMOBPLTHOCBW-XJGOYTCSSA-N	C29H34N2O5S	InChI=1S/C29H34N2O5S/c1-21-17-31(22(2)19-32)29(33)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-36-28(21)18-30(3)37(34,35)24-12-5-4-6-13-24/h4-16,21-22,28,32H,17-20H2,1-3H3/t21-,22-,28+/m1/s1	522.658		chebi:35358		lincs	LSM-30625;	;formula	C29H34N2O5S
chebi:36205				cyclobutanedicarboxylate		cyclobutanedicarboxylates		chebi:28965		
chebi:96680				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide		HEIBNMHSSNMFIU-RLFYNMQTSA-N	InChI=1S/C20H33N5O4/c1-14-9-25(15(2)12-26)19(27)5-4-8-24-10-17(21-22-24)13-29-18(14)11-23(3)20(28)16-6-7-16/h10,14-16,18,26H,4-9,11-13H2,1-3H3/t14-,15-,18+/m0/s1	C20H33N5O4	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3CC3)N=N2)[C@@H](C)CO	407.508		chebi:24995		lincs	LSM-8059;	;formula	C20H33N5O4
chebi:72859				1,2-dihexadecanoyl-sn-glycerol-3-phosphate(2-)		1,2-dihexadecanoyl-sn-glycero-3-phosphate	1,2-dipalmitoyl-sn-glycerol-3-phosphate(2-)	(2R)-2,3-bis(palmitoyloxy)propyl phosphate	646.87540	C35H67O8P	(2R)-2,3-bis(hexadecanoyloxy)propyl phosphate	InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/p-2/t33-/m1/s1	PA(16:0/16:0)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC	PORPENFLTBBHSG-MGBGTMOVSA-L	dipalmitoyl phosphatidate		chebi:64862		metacyc	CPD0-1422;	;formula	C35H67O8P
chebi:100853				LSM-12227		InChI=1S/C28H38N2O5/c1-19(2)17-35-28(33)29(5)15-26-20(3)14-30(21(4)16-31)27(32)25-13-9-8-12-24(25)23-11-7-6-10-22(23)18-34-26/h6-13,19-21,26,31H,14-18H2,1-5H3/t20-,21-,26-/m1/s1	C28H38N2O5	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OCC(C)C)[C@H](C)CO	BBROUNWBLSFMDY-IPVFLDMMSA-N	482.613				lincs	LSM-12227;	;formula	C28H38N2O5
chebi:74354				15-demethylaclacinomycin T zwitterion		CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C([O-])=O	InChI=1S/C29H33NO10/c1-5-29(38)11-18(40-19-10-16(30(3)4)24(32)12(2)39-19)21-14(23(29)28(36)37)9-15-22(27(21)35)26(34)20-13(25(15)33)7-6-8-17(20)31/h6-9,12,16,18-19,23-24,31-32,35,38H,5,10-11H2,1-4H3,(H,36,37)/t12-,16-,18-,19-,23-,24+,29+/m0/s1	(1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylazaniumyl)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate	555.57300	HKQXZLWMWSFFJI-YTGURXTNSA-N	C29H33NO10	15-demethylaclacinomycin T				pmid	12878604	11004563;	;formula	C29H33NO10
chebi:22392				alpha-D-glucosyl-(alpha-D-mannosyl)9-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol		alpha-D-glucosyl-(alpha-D-mannosyl)9-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol		chebi:18341		kegg	C05870
chebi:92500				N-[1-[(cyclohexylamino)-oxomethyl]cyclohexyl]-N-(thiophen-2-ylmethyl)-2-pyridinecarboxamide		FIFDVZFCMSONTO-UHFFFAOYSA-N	C24H31N3O2S	425.589	C1CCC(CC1)NC(=O)C2(CCCCC2)N(CC3=CC=CS3)C(=O)C4=CC=CC=N4	InChI=1S/C24H31N3O2S/c28-22(21-13-5-8-16-25-21)27(18-20-12-9-17-30-20)24(14-6-2-7-15-24)23(29)26-19-10-3-1-4-11-19/h5,8-9,12-13,16-17,19H,1-4,6-7,10-11,14-15,18H2,(H,26,29)				lincs	LSM-2625;	;formula	C24H31N3O2S
chebi:95024				LSM-6257		278.695	AICKZRPQDLFSPA-UHFFFAOYSA-N	InChI=1S/C12H11ClN4O2/c1-2-19-11(18)6-7-17-15-12(14-16-17)9-4-3-5-10(13)8-9/h3-8H,2H2,1H3	C12H11ClN4O2	CCOC(=O)C=CN1N=C(N=N1)C2=CC(=CC=C2)Cl				lincs	LSM-6257;	;formula	C12H11ClN4O2
chebi:117070				N-[3-(1,3-dioxo-2-benzo[de]isoquinolinyl)propyl]-N-(2-methoxy-4-methylphenyl)-2-thiophenecarboxamide		KLTGZEDOABHZNI-UHFFFAOYSA-N	484.568	CC1=CC(=C(C=C1)N(CCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O)C(=O)C5=CC=CS5)OC	InChI=1S/C28H24N2O4S/c1-18-12-13-22(23(17-18)34-2)29(28(33)24-11-5-16-35-24)14-6-15-30-26(31)20-9-3-7-19-8-4-10-21(25(19)20)27(30)32/h3-5,7-13,16-17H,6,14-15H2,1-2H3	C28H24N2O4S				lincs	LSM-28517;	;formula	C28H24N2O4S
chebi:88281				Sirius red F3B(6-)		C12=CC=C(C=C1C=C(C(=C2O)N=NC=3C=CC(=CC3S([O-])(=O)=O)N=NC=4C=CC(=CC4)S([O-])(=O)=O)S([O-])(=O)=O)NC(NC=5C=C6C(=CC5)C(=C(N=NC=7C=CC(=CC7S([O-])(=O)=O)N=NC=8C=CC(=CC8)S([O-])(=O)=O)C(=C6)S([O-])(=O)=O)O)=O	Sirius red F3B hexaanion	C45H26N10O21S6	InChI=1S/C45H32N10O21S6/c56-43-33-13-5-27(17-23(33)19-39(81(71,72)73)41(43)54-52-35-15-7-29(21-37(35)79(65,66)67)50-48-25-1-9-31(10-2-25)77(59,60)61)46-45(58)47-28-6-14-34-24(18-28)20-40(82(74,75)76)42(44(34)57)55-53-36-16-8-30(22-38(36)80(68,69)70)51-49-26-3-11-32(12-4-26)78(62,63)64/h1-22,56-57H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/p-6	7,7'-(carbonyldiazanediyl)bis[4-hydroxy-3-({2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl}diazenyl)naphthalene-2-sulfonate]	1235.141	IUNAENBIEJRAKZ-UHFFFAOYSA-H		chebi:33554		formula	C45H26N10O21S6
chebi:86583				isoeugenol acetate		206.23780	2-methoxy-4-[(1E)-prop-1-en-1-yl]phenyl acetate	acetylated isoeugenol	IUSBVFZKQJGVEP-SNAWJCMRSA-N	C12H14O3	(E)-isoeugenyl acetate	trans-Isoeugenol acetate	COc1cc(\\C=C\\C)ccc1OC(C)=O	InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3/b5-4+		chebi:47622	chebi:25235		cas	5912-87-8;	;reaxys	2052335;	;formula	C12H14O3
chebi:81407				N-Acetylbialaphos		C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCP(C)(O)=O)NC(C)=O)C(O)=O	InChI=1S/C13H24N3O7P/c1-7(11(18)15-8(2)13(20)21)14-12(19)10(16-9(3)17)5-6-24(4,22)23/h7-8,10H,5-6H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21)(H,22,23)/t7-,8-,10-/m0/s1	KDOSWTYNZQCOFJ-NRPADANISA-N	N-Acetylphosphinothricin tripeptide	365.31930	C13H24N3O7P		chebi:16670		cas	97412-78-7;	;kegg	C17951;	;formula	C13H24N3O7P
chebi:69412				chaxalactin B, rel-		456.61420	C28H40O5	OYPWVSHNWVXFOC-NUOKWNRSSA-N	CC\\C=C\\[C@H]1C\\C=C\\C=C/[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)\\C=C\\C[C@@H](C)\\C=C\\C=C(C)\\C=C\\C(=O)O1	InChI=1S/C28H40O5/c1-5-6-16-24-17-8-7-9-18-25(29)28(32)27(31)23(4)15-11-14-21(2)12-10-13-22(3)19-20-26(30)33-24/h6-13,15-16,18-21,23-25,27-29,31-32H,5,14,17H2,1-4H3/b8-7+,12-10+,15-11+,16-6+,18-9-,20-19+,22-13+/t21-,23-,24-,25-,27-,28+/m0/s1		chebi:25106		pmid	21879726;	;formula	C28H40O5
chebi:8021				pergolide mesylate		pergolide methanesulfonate	InChI=1S/C19H26N2S.CH4O3S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-5(2,3)4/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3;1H3,(H,2,3,4)/t13-,16-,18-;/m1./s1	(8beta)-8-[(methylsulfanyl)methyl]-6-propylergoline methanesulfonate	CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CSC)CN2CCC	Permax	410.59400	pergolide monomesylate	UWCVGPLTGZWHGS-ZORIOUSZSA-N	pergolide monomethanesulfonate	(8beta)-8-[(methylsulfanyl)methyl]-6-propylergolin-6-ium methanesulfonate	Pergolide mesilate	C20H30N2O3S2				kegg	D00502;	;formula	C20H30N2O3S2;	;cas	66104-23-2;	;drugbank	DB01186;	;reaxys	5698117;	;pmid	8748627	6889702
chebi:36821				2,2'-bithiophene		2,2'-dithienyl	2-(thien-2-yl)thiophene	166.26524	InChI=1S/C8H6S2/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H	2,2'-dithiophene	2,2'-bithienyl	2,2'-bithiophene	C8H6S2	alpha-bithiophene	c1csc(c1)-c1cccs1	dithienyl	OHZAHWOAMVVGEL-UHFFFAOYSA-N				cas	492-97-7;	;beilstein	3039;	;gmelin	142395;	;reaxys	3039;	;formula	C8H6S2
chebi:58872				3,8'-biflaviolin 2,2'-diolate		408.27150	C20H8O10	2,4,6',8'-tetrahydroxy-1',4',5,8-tetraoxo-1',4',5,8-tetrahydro-1,2'-binaphthalene-3',7-diolate	OOELZGXRYRWDSC-UHFFFAOYSA-L	InChI=1S/C20H10O10/c21-5-1-6-12(7(22)2-5)19(29)16(20(30)17(6)27)14-10(25)3-8(23)13-9(24)4-11(26)18(28)15(13)14/h1-4,21-23,25-26,30H/p-2	8-(6,8-dihydroxy-3-oxido-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-5,7-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate	Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)c1c(O)cc(O)c2C(=O)C=C([O-])C(=O)c12				formula	C20H8O10
chebi:68832				1-deoxypentalenic acid		234.33400	DCFDRCCHOOORSB-DSKWVYQCSA-N	InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15-/m1/s1	C15H22O2	[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(=C2)C(O)=O	(1R,3aR,5aS,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid		chebi:79020		metacyc	CPD-13618;	;pmid	21081950;	;formula	C15H22O2;	;reaxys	22129929
chebi:17630		chebi:24945	chebi:14487	chebi:43482	chebi:24947	chebi:6106		kanamycin A		NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	(1S,2R,3R,4S,6R)-4,6-diamino-3-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside	4,6-diamino-2-hydroxy-1,3-cyclohexylene 3,6'-diamino-3,6'-dideoxydi-D-glucopyranoside	InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1	SBUJHOSQTJFQJX-NOAMYHISSA-N	484.49860	KANAMYCIN A	O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->4))-2-deoxy-D-streptamine	Kanamycin A	C18H36N4O11	4,6-diamino-2-hydroxy-1,3-cyclohexane 3,6'diamino-3,6'-dideoxydi-alpha-D-glucoside				wikipedia	Kanamycin;	;cas	59-01-8;	;lincs	LSM-5261;	;kegg	C01822;	;gmelin	2044856;	;formula	C18H36N4O11;	;beilstein	61647;	;drugbank	DB01172;	;pmid	24566637	24336356	22907688;	;pdbechem	KAN
chebi:109181				N-(4-oxo-2-thieno[3,2-d][1,3]thiazinyl)-2-furancarboxamide		C1=COC(=C1)C(=O)NC2=NC3=C(C(=O)S2)SC=C3	C11H6N2O3S2	VFHPAWYPWGGPTF-UHFFFAOYSA-N	278.310	InChI=1S/C11H6N2O3S2/c14-9(7-2-1-4-16-7)13-11-12-6-3-5-17-8(6)10(15)18-11/h1-5H,(H,12,13,14)				lincs	LSM-20578;	;formula	C11H6N2O3S2
chebi:99590				N-[(2R,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide		VKCFDPYGFDYBIC-YDIMBITNSA-N	484.602	InChI=1S/C24H34F2N2O4S/c1-17-6-9-22(10-7-17)33(30,31)28(19(3)16-29)13-18(2)24(32-5)15-27(4)14-20-12-21(25)8-11-23(20)26/h6-12,18-19,24,29H,13-16H2,1-5H3/t18-,19+,24-/m1/s1	C24H34F2N2O4S	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@@H](C)[C@@H](CN(C)CC2=C(C=CC(=C2)F)F)OC)[C@@H](C)CO		chebi:35358		lincs	LSM-10969;	;formula	C24H34F2N2O4S
chebi:88855				PC(22:2(13Z,16Z)/P-18:1(9Z))		Phosphatidylcholine(40:3)	1-Docosadienoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphocholine	PC(22:2/18:1)	GPCho(22:2w6/18:1w9)	PC aa C40:3	824.206	C(C(COC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)O/C=C\\CCCCCC/C=C\\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	Lecithin	GPCho(40:3)	[2-({3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	C48H90NO7P	ZDVKWGVDIXWINA-CLDXNVIQSA-N	GPCho(22:2n6/18:1n9)	PC(22:2n6/18:1n9)	Phosphatidylcholine(22:2n6/18:1n9)	Phosphatidylcholine(22:2w6/18:1w9)	Phosphatidylcholine(22:2/18:1)	PC(22:2w6/18:1w9)	GPCho(22:2/18:1)	PC(40:3)	InChI=1S/C48H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)54-45-47(46-56-57(51,52)55-44-42-49(3,4)5)53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,40,43,47H,6-13,15,17-19,24-39,41-42,44-46H2,1-5H3/b16-14-,22-20-,23-21-,43-40-		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08622;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C48H90NO7P;	;pmid	24023812
chebi:118173				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]benzamide		AVWHUTQXLFJWQV-VABKMULXSA-N	437.532	InChI=1S/C25H31N3O4/c29-18-23-22(26-25(31)19-7-3-1-4-8-19)12-11-21(32-23)17-24(30)28-15-13-27(14-16-28)20-9-5-2-6-10-20/h1-10,21-23,29H,11-18H2,(H,26,31)/t21-,22-,23-/m0/s1	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)N2CCN(CC2)C3=CC=CC=C3)CO)NC(=O)C4=CC=CC=C4	C25H31N3O4				lincs	LSM-29622;	;formula	C25H31N3O4
chebi:79535				17beta-Hydroxy-2,17-dimethyl-5alpha-androst-1-en-3-one		CC1=C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]23)CC1=O	C21H32O2	TVTSDURKYARCML-IYRCEVNGSA-N	InChI=1S/C21H32O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h12,14-17,23H,5-11H2,1-4H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1	316.47760				kegg	C15012;	;formula	C21H32O2
chebi:92644				N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-pyridinecarboxamide		NEHMBGOWUSGTLI-HNNXBMFYSA-N	InChI=1S/C19H16F2N4O/c20-12-7-8-18(14(21)10-12)25-17-6-3-5-15(13(17)11-23-25)24-19(26)16-4-1-2-9-22-16/h1-2,4,7-11,15H,3,5-6H2,(H,24,26)/t15-/m0/s1	C19H16F2N4O	354.354	C1C[C@@H](C2=C(C1)N(N=C2)C3=C(C=C(C=C3)F)F)NC(=O)C4=CC=CC=N4				lincs	LSM-2806;	;formula	C19H16F2N4O
chebi:108643				N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		OWJOIEFDHRCHNY-HOIFWPIMSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3CC3)[C@@H](C)CO	499.567	InChI=1S/C25H36F3N3O4/c1-16-12-31(17(2)15-32)24(34)11-19-10-20(29-23(33)8-9-25(26,27)28)6-7-21(19)35-22(16)14-30(3)13-18-4-5-18/h6-7,10,16-18,22,32H,4-5,8-9,11-15H2,1-3H3,(H,29,33)/t16-,17-,22-/m0/s1	C25H36F3N3O4				lincs	LSM-20042;	;formula	C25H36F3N3O4
chebi:58948				aryl(methyl)malonate(1-)		CC([*])(C(O)=O)C([O-])=O	C4H4O4R	116.07220		chebi:35695		formula	C4H4O4R
chebi:2479				adenosylcobinamide guanosyl diphosphate		Adenosylcobinamide-GDP	1665.50660	C68H97CoN21O21P2	IQTYKHRKNGVJEO-RRMAJTJESA-M	Adenosine-GDP-cobinamide	InChI=1S/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t25-,28-,29-,30-,31+,33-,45-,46-,49-,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1	[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc5c(N)ncnc15)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O		chebi:37121	chebi:33906	chebi:22260		kegg	C06510;	;metacyc	ADENOSYLCOBINAMIDE-GDP;	;formula	C68H97CoN21O21P2;	;pmid	10518530	17209023	14645280
chebi:31702				Iocarmic acid		C24H20I6N4O8	Iocarmic acid				cas	10397-75-8;	;kegg	D01099;	;formula	C24H20I6N4O8
chebi:31338				calcium dibromide		Calcium bromide	Kalziumbromid	calcium dibromide	WGEFECGEFUFIQW-UHFFFAOYSA-L	199.88600	CaBr2	[Ca++].[Br-].[Br-]	Br2Ca	InChI=1S/2BrH.Ca/h2*1H;/q;;+2/p-2				cas	7789-41-5;	;kegg	D01723	C13189;	;formula	Br2Ca
chebi:34580				Bisphenol A glycidylmethacrylate		2,2-Bis[4-(2-hydroxy-3-methacryloxypropoxy)phenyl]propane	CC(=C)C(=O)OCC(O)COc1ccc(cc1)C(C)(C)c1ccc(OCC(O)COC(=O)C(C)=C)cc1	Bisphenol A glycidylmethacrylate	C29H36O8	512.592	Bisphenol A diglycidyl methacrylate	AMFGWXWBFGVCKG-UHFFFAOYSA-N	Bis-GMA	InChI=1S/C29H36O8/c1-19(2)27(32)36-17-23(30)15-34-25-11-7-21(8-12-25)29(5,6)22-9-13-26(14-10-22)35-16-24(31)18-37-28(33)20(3)4/h7-14,23-24,30-31H,1,3,15-18H2,2,4-6H3				cas	1565-94-2;	;kegg	C14511;	;formula	C29H36O8
chebi:97082				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-6-oxo-N-(2-pyridin-4-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C27H30N4O4/c1-35-23-7-3-2-5-19(23)15-31-25-20(16-30-22(25)6-4-8-24(30)33)21(17-32)26(31)27(34)29-14-11-18-9-12-28-13-10-18/h2-10,12-13,20-21,25-26,32H,11,14-17H2,1H3,(H,29,34)/t20-,21-,25+,26-/m0/s1	C27H30N4O4	474.553	SNUVNVMLNYTLKH-MSNAGZIKSA-N	COC1=CC=CC=C1CN2[C@@H]3[C@@H](CN4C3=CC=CC4=O)[C@@H]([C@H]2C(=O)NCCC5=CC=NC=C5)CO		chebi:22475		lincs	LSM-8461;	;formula	C27H30N4O4
chebi:114543				2-[[4-(3-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]acetic acid		InChI=1S/C19H19N3O4S/c1-13-6-8-15(9-7-13)26-11-17-20-21-19(27-12-18(23)24)22(17)14-4-3-5-16(10-14)25-2/h3-10H,11-12H2,1-2H3,(H,23,24)	C19H19N3O4S	CC1=CC=C(C=C1)OCC2=NN=C(N2C3=CC(=CC=C3)OC)SCC(=O)O	OVPNHOVNAFZNBK-UHFFFAOYSA-N	385.439				lincs	LSM-26004;	;formula	C19H19N3O4S
chebi:59211				cefotiam hexetil ester		cefotiam hexetil	695.83400	C27H37N9O7S3	[H][C@@]1(NC(=O)Cc2csc(N)n2)C(=O)N2C(C(=O)OC(C)OC(=O)OC3CCCCC3)=C(CSc3nnnn3CCN(C)C)CS[C@]12[H]	cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester	InChI=1S/C27H37N9O7S3/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37)/t15?,20-,23-/m1/s1	1-{[(cyclohexyloxy)carbonyl]oxy}ethyl (6R,7R)-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 7beta-(2-amino-1,3-thiazol-4-yl)acetamido-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-3,4-didehydrocepham-4-carboxylate	VVFDMWZLBPUKTD-ZKRNHDOASA-N		chebi:33308		cas	95761-91-4;	;formula	C27H37N9O7S3
chebi:48645				beta-L-sorbopyranose		LKDRXBCSQODPBY-FSIIMWSLSA-N	OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O	180.15588	InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1	C6H12O6	beta-L-sorbopyranose		chebi:48649		beilstein	1423187;	;gmelin	747259;	;formula	C6H12O6
chebi:95627				(2S,3S)-8-(1-cyclopentenyl)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		467.577	UPQGSBDKNNCSHF-XHNVNVPESA-N	C27H34FN3O3	InChI=1S/C27H34FN3O3/c1-18-14-31(19(2)17-32)27(33)23-12-22(20-8-4-5-9-20)13-29-26(23)34-25(18)16-30(3)15-21-10-6-7-11-24(21)28/h6-8,10-13,18-19,25,32H,4-5,9,14-17H2,1-3H3/t18-,19-,25+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)CC4=CC=CC=C4F)[C@@H](C)CO				lincs	LSM-7006;	;formula	C27H34FN3O3
chebi:102893				1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		FSHWRMSUZBSSQF-KHYOSLBOSA-N	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@@H]([C@H](CN(C2=O)C)OC)C)C	C21H34N4O4	InChI=1S/C21H34N4O4/c1-6-9-22-21(27)24-16-7-8-18-17(10-16)20(26)25(4)12-19(28-5)14(2)11-23-15(3)13-29-18/h7-8,10,14-15,19,23H,6,9,11-13H2,1-5H3,(H2,22,24,27)/t14-,15+,19-/m0/s1	406.520		chebi:24995		lincs	LSM-14239;	;formula	C21H34N4O4
chebi:84733				dihexosylceramide sulfate(1-)				chebi:58958		
chebi:130289				[(1S,2aR,8bR)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-4-ylmethanone		DIEPUCPGCIJAKU-YTFSRNRJSA-N	403.450	InChI=1S/C24H22FN3O2/c25-19-7-3-1-5-17(19)13-27-21-14-28(24(30)16-9-11-26-12-10-16)20-8-4-2-6-18(20)23(21)22(27)15-29/h1-12,21-23,29H,13-15H2/t21-,22+,23+/m0/s1	C1[C@H]2[C@H]([C@H](N2CC3=CC=CC=C3F)CO)C4=CC=CC=C4N1C(=O)C5=CC=NC=C5	C24H22FN3O2				lincs	LSM-41838;	;formula	C24H22FN3O2
chebi:85244				3-octanoyl-sn-glycerol		C11H22O4	(2R)-1-O-octanoylglycerol	InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3/t10-/m1/s1	GHBFNMLVSPCDGN-SNVBAGLBSA-N	(2R)-2,3-dihydroxypropyl octanoate	CCCCCCCC(=O)OC[C@H](O)CO	218.29000		chebi:64760	chebi:85241		reaxys	1724526;	;formula	C11H22O4
chebi:69803				6,6'-Di-O-caffeoylcatalpol		[H][C@]1(O[C@H](COC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](OC(=O)\\C=C\\c3ccc(O)c(O)c3)[C@]3([H])O[C@]3(CO)[C@@]12[H]	C33H34O16	XCBSVKAYBNIRSG-ASSNFAMTSA-N	686.61350	InChI=1S/C33H34O16/c34-14-33-25-17(29(30(33)49-33)47-24(40)8-4-16-2-6-19(36)21(38)12-16)9-10-44-31(25)48-32-28(43)27(42)26(41)22(46-32)13-45-23(39)7-3-15-1-5-18(35)20(37)11-15/h1-12,17,22,25-32,34-38,41-43H,13-14H2/b7-3+,8-4+/t17-,22-,25-,26-,27+,28-,29+,30+,31+,32+,33-/m1/s1		chebi:24689		pmid	21568305;	;formula	C33H34O16
chebi:101243				(2R,3S,4R)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(1-oxo-2-pyridin-4-ylethyl)-2-azetidinecarbonitrile		InChI=1S/C25H23N3O3/c1-31-21-4-2-3-20(14-21)18-5-7-19(8-6-18)25-22(15-26)28(23(25)16-29)24(30)13-17-9-11-27-12-10-17/h2-12,14,22-23,25,29H,13,16H2,1H3/t22-,23-,25-/m0/s1	C25H23N3O3	413.469	QYAAHEQVWPVPBC-LSQMVHIFSA-N	COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@H]3C#N)C(=O)CC4=CC=NC=C4)CO				lincs	LSM-12611;	;formula	C25H23N3O3
chebi:124950				[(3aS,4S,9bS)-1-(2-fluorophenyl)sulfonyl-5-methyl-8-[2-(3-pyridinyl)ethynyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		MGGTXCHPOZATJI-KHMOSXFSSA-N	CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C#CC4=CN=CC=C4)S(=O)(=O)C5=CC=CC=C5F)CO	C26H24FN3O3S	477.553	InChI=1S/C26H24FN3O3S/c1-29-23-11-10-18(8-9-19-5-4-13-28-16-19)15-21(23)26-20(24(29)17-31)12-14-30(26)34(32,33)25-7-3-2-6-22(25)27/h2-7,10-11,13,15-16,20,24,26,31H,12,14,17H2,1H3/t20-,24+,26-/m0/s1				lincs	LSM-36409;	;formula	C26H24FN3O3S
chebi:98987				2-cyclopropyl-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxanyl]acetamide		InChI=1S/C20H30N2O5S/c1-14-2-7-17(8-3-14)28(25,26)21-11-10-16-6-9-18(19(13-23)27-16)22-20(24)12-15-4-5-15/h2-3,7-8,15-16,18-19,21,23H,4-6,9-13H2,1H3,(H,22,24)/t16-,18-,19-/m0/s1	C20H30N2O5S	VPHPWASIVZFRRJ-WDSOQIARSA-N	410.529	CC1=CC=C(C=C1)S(=O)(=O)NCC[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)CC3CC3				lincs	LSM-10366;	;formula	C20H30N2O5S
chebi:28238		chebi:5909	chebi:24807		indole-3-carbaldehyde		Indole-3-carbaldehyde	beta-indolylaldehyde	3-Indolealdehyde	beta-Indolylaldehyde	InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H	3-Formylindole	I3CHO	indole-3-carbaldehyde	C12=C(NC=C1C([H])=O)C=CC=C2	1H-Indole-3-carboxaldehyde	3-Indolecarbaldehyde	1H-indole-3-carbaldehyde	Indole-3-carboxaldehyde	3-Indolecarboxaldehyde	145.158	C9H7NO	OLNJUISKUQQNIM-UHFFFAOYSA-N	Indole-3-aldehyde		chebi:49104		beilstein	114117;	;pdbechem	I3A;	;chemspider	9838;	;hmdb	HMDB29737;	;kegg	C08493;	;formula	C9H7NO;	;cas	487-89-8;	;metacyc	INDOLE-3-CARBOXALDEHYDE;	;reaxys	114117;	;knapsack	C00000112;	;pmid	26946839	27132824	27128895	27158906	27019553	26939983	26802249	25427277
chebi:127878				4-fluoro-N-[(3S,9S,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F	723.851	C34H43F2N3O8S2	ZCAOAHPFTIOTOW-CVBAWMJOSA-N	InChI=1S/C34H43F2N3O8S2/c1-23-20-39(24(2)22-40)34(41)31-19-28(37-48(42,43)29-13-8-26(35)9-14-29)12-17-32(31)47-25(3)7-5-6-18-46-33(23)21-38(4)49(44,45)30-15-10-27(36)11-16-30/h8-17,19,23-25,33,37,40H,5-7,18,20-22H2,1-4H3/t23-,24+,25-,33+/m0/s1		chebi:24995		lincs	LSM-39434;	;formula	C34H43F2N3O8S2
chebi:113581				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		462.583	InChI=1S/C24H38N4O5/c1-17-15-28(18(2)16-29)24(31)13-19-12-20(4-5-21(19)33-22(17)14-25-3)26-23(30)6-7-27-8-10-32-11-9-27/h4-5,12,17-18,22,25,29H,6-11,13-16H2,1-3H3,(H,26,30)/t17-,18-,22-/m0/s1	QKNVOCCOOAXREN-SPEDKVCISA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CNC)[C@@H](C)CO	C24H38N4O5				lincs	LSM-25013;	;formula	C24H38N4O5
chebi:122095				1-(3-methyl-1-piperidinyl)-2-(2-quinoxalinylthio)ethanone		OOAPYKLARLJPAY-UHFFFAOYSA-N	301.408	InChI=1S/C16H19N3OS/c1-12-5-4-8-19(10-12)16(20)11-21-15-9-17-13-6-2-3-7-14(13)18-15/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3	CC1CCCN(C1)C(=O)CSC2=NC3=CC=CC=C3N=C2	C16H19N3OS				lincs	LSM-33538;	;formula	C16H19N3OS
chebi:91929				N-cyclohexyl-4-(4H-imidazol-4-yl)-1-piperidinecarbothioamide		C15H24N4S	292.445	C1CCC(CC1)NC(=S)N2CCC(CC2)C3C=NC=N3	InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-14H,1-9H2,(H,18,20)	JFAYRTHYLOZRNL-UHFFFAOYSA-N				lincs	LSM-1869;	;formula	C15H24N4S
chebi:68405				Mirabamide G		1433.04400	InChI=1S/C66H102ClN13O20/c1-16-32(5)26-33(6)18-23-45(83)66(12,97)65(96)71-29-47(85)73-42(17-2)57(88)76-49(36(9)68)59(90)75-48(34(7)35(8)55(69)86)58(89)77-50-53(31(3)4)100-64(95)44-27-40(67)24-25-80(44)63(94)51(54(99-15)39-19-21-41(82)22-20-39)78-61(92)52(38(11)81)79(13)62(93)37(10)72-46(84)28-70-56(87)43(30-98-14)74-60(50)91/h17-23,26,31-32,34-38,40,43-45,48-54,81-83,97H,16,24-25,27-30,68H2,1-15H3,(H2,69,86)(H,70,87)(H,71,96)(H,72,84)(H,73,85)(H,74,91)(H,75,90)(H,76,88)(H,77,89)(H,78,92)/b23-18-,33-26+,42-17-/t32?,34-,35+,36-,37-,38+,40-,43+,44-,45?,48-,49-,50+,51+,52-,53+,54+,66?/m0/s1	CHRQWEAARHYJPF-NAQDZKCESA-N	C66H102ClN13O20	CCC(C)\\C=C(C)\\C=C/C(O)C(C)(O)C(=O)NCC(=O)N\\C(=C/C)C(=O)N[C@@H]([C@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(N)=O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2C[C@@H](Cl)CCN2C(=O)[C@H](NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](COC)NC1=O)[C@H](OC)c1ccc(O)cc1)C(C)C		chebi:15841		pmid	21280591;	;formula	C66H102ClN13O20
chebi:81091				Tetrahydrogeranylgeranyl diphosphate		InChI=1S/C20H40O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,15,18-19H,6-8,10-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b20-15+	454.47490	VZBGWADXUJSBTI-HMMYKYKNSA-N	C20H40O7P2	CC(CCCC(C)CCC=C(C)C)CCC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O				kegg	C17440;	;formula	C20H40O7P2
chebi:72867				5,15-DiHETE		5,15-dihydroxy-6E,8Z,11Z,13E-eicosatetraenoic acid	(6E,8Z,11Z,13E)-5,15-dihydroxyeicosa-6,8,11,13-tetraenoic acid	C20H32O4	InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,14-10+,15-11+	UXGXCGPWGSUMNI-PCTZFDORSA-N	5,15-dihydroxy-6E,8Z,11Z,13E-icosatetraenoic acid	CCCCCC(O)\\C=C\\C=C/C\\C=C/C=C/C(O)CCCC(O)=O	336.46570	(6E,8Z,11Z,13E)-5,15-dihydroxyicosa-6,8,11,13-tetraenoic acid		chebi:72868		formula	C20H32O4
chebi:5010				fenoprofen calcium (anhydrous)		VHUXSAWXWSTUOD-UHFFFAOYSA-L	[Ca++].CC(C([O-])=O)c1cccc(Oc2ccccc2)c1.CC(C([O-])=O)c1cccc(Oc2ccccc2)c1	calcium bis[2-(3-phenoxyphenyl)propanoate]	anhydrous fenoprofen calcium	calcium 2-(m-phenoxyphenyl)propionate	calcium alpha-methyl-3-phenoxybenzeneacetate	C30H26CaO6	Fenprofen calcium	calcium 2-(3-phenoxyphenyl)propionate	InChI=1S/2C15H14O3.Ca/c2*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;/h2*2-11H,1H3,(H,16,17);/q;;+2/p-2	calcium alpha-(m-phenoxyphenyl)propionate	calcium (+-)-2-(3-phenoxyphenyl)propionate	fenoprofen calcium anhydrous	522.60200				cas	34597-40-5;	;kegg	C02539;	;reaxys	6029012;	;formula	C30H26CaO6
chebi:32003				pimobendan		pimobendane	C19H18N4O2	InChI=1S/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24)	pimobendan	GLBJJMFZWDBELO-UHFFFAOYSA-N	COc1ccc(cc1)-c1nc2cc(ccc2[nH]1)C1=NNC(=O)CC1C	Acardi	334.37198	dl-Pimobendan	6-[2-(4-methoxyphenyl)-1H-benzimidazol-5-yl]-5-methyl-4,5-dihydropyridazin-3(2H)-one	pimobendanum				cas	74150-27-9;	;patent	US4361563	DE2837161;	;kegg	D01133;	;beilstein	4207330;	;formula	C19H18N4O2
chebi:53570				poly(m-divinylbenzene) macromolecule		poly(1,3-diethenylbenzene)	poly(1,3-divinylbenzene)	(C10H10)n	poly(meta-divinylbenzene)	poly(m-divinylbenzene)				beilstein	10521968;	;formula	(C10H10)n
chebi:127696				(6S,7R,8R)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		UAWVXLNJAFZMLT-TYBLODHISA-N	CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5	446.496	InChI=1S/C26H26N2O5/c1-16(2)3-4-17-5-7-18(8-6-17)25-20-12-27(13-24(30)28(20)21(25)14-29)26(31)19-9-10-22-23(11-19)33-15-32-22/h5-11,16,20-21,25,29H,12-15H2,1-2H3/t20-,21+,25-/m1/s1	C26H26N2O5				lincs	LSM-39253;	;formula	C26H26N2O5
chebi:90719				12,20-DiHETE(1-)		(5Z,8Z,10E,14Z)-12,20-dihydroxyicosatetraenoate	C20H31O4	InChI=1S/C20H32O4/c21-18-14-10-6-5-8-12-16-19(22)15-11-7-3-1-2-4-9-13-17-20(23)24/h2-4,7-8,11-12,15,19,21-22H,1,5-6,9-10,13-14,16-18H2,(H,23,24)/p-1/b4-2-,7-3-,12-8-,15-11+	(5Z,8Z,10E,14Z)-12,20-dihydroxyicosa-5,8,10,14-tetraenoate	12,20-dihydroxy-(5Z,8Z,10E,14Z)-eicosatetraenoate	12,20-DiHETE	NUPDGIJXOAHJRW-LNESKJDXSA-M	C(=C\\C(C/C=C\\CCCCCO)O)/C=C\\C/C=C\\CCCC(=O)[O-]	12,20-dihydroxy-(5Z,8Z,10E,14Z)-icosatetraenoate	335.459		chebi:76567	chebi:76307	chebi:62937	chebi:57560	chebi:131877		pmid	15364545	9675028;	;formula	C20H31O4
chebi:30082				dicarbide(1.-)		C2(-)	ethynid-2-yl	[C2](-)	[C]#[C-]	InChI=1S/C2/c1-2/q-1	C2	XHWLRFQJZNQFGO-UHFFFAOYSA-N	24.02140		chebi:33420		cas	50802-47-6;	;formula	C2
chebi:97450				N-[(2S,4aS,12aS)-2-[2-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]pyrazine-2-carboxamide		584.667	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=NC=CN=C4)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6	InChI=1S/C32H36N6O5/c1-37-27-9-8-24(16-30(39)35-23-11-14-38(19-23)18-21-5-3-2-4-6-21)43-29(27)20-42-28-10-7-22(15-25(28)32(37)41)36-31(40)26-17-33-12-13-34-26/h2-7,10,12-13,15,17,23-24,27,29H,8-9,11,14,16,18-20H2,1H3,(H,35,39)(H,36,40)/t23-,24-,27-,29+/m0/s1	C32H36N6O5	HJSUWZUIIQDZFE-AECHJOTKSA-N		chebi:37622		lincs	LSM-8829;	;formula	C32H36N6O5
chebi:96279				4-[[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		VHCZRFPKNWPULV-RXYILKCJSA-N	InChI=1S/C30H36N2O6S/c1-20-7-5-6-8-26(20)25-13-14-29-27(15-25)38-28(21(2)16-32(22(3)19-33)39(29,36)37)18-31(4)17-23-9-11-24(12-10-23)30(34)35/h5-15,21-22,28,33H,16-19H2,1-4H3,(H,34,35)/t21-,22-,28+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	C30H36N2O6S	552.684		chebi:22723		lincs	LSM-7658;	;formula	C30H36N2O6S
chebi:113329				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester		509.598	C27H35N5O5	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)N=N2)[C@H](C)CO	SUQKGVARFDJMIR-UMEGOILYSA-N	InChI=1S/C27H35N5O5/c1-19-14-32(20(2)17-33)26(34)12-7-13-31-15-22(28-29-31)18-36-25(19)16-30(3)27(35)37-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,15,19-20,25,33H,7,12-14,16-18H2,1-3H3/t19-,20-,25-/m1/s1		chebi:24995		lincs	LSM-24740;	;formula	C27H35N5O5
chebi:66666				manoalide		InChI=1S/C25H36O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,15,21,23-24,27-28H,5-6,8-10,12-14H2,1-4H3/b16-7+/t21-,23-,24-/m1/s1	C\\C(CCC1=C(C)CCCC1(C)C)=C/CCC1=CC[C@@H](O[C@H]1O)C1=CC(=O)O[C@H]1O	C25H36O5	416.55030	(5R)-5-hydroxy-4-{(2R,6R)-6-hydroxy-5-[(3E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hex-3-en-1-yl]-3,6-dihydro-2H-pyran-2-yl}furan-2(5H)-one	FGJIDQWRRLDGDB-CPIXEKRISA-N		chebi:50523	chebi:38131		wikipedia	Manoalide;	;kegg	C17156;	;formula	C25H36O5;	;lipid_maps_instance	LMPR0105020001;	;cas	75088-80-1;	;patent	CA1297030	US4839385;	;pmid	10101221	8149454	10437157	22394195	3997864	2586492;	;reaxys	10729444
chebi:110212				2-[(1R,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		391.462	InChI=1S/C20H29N3O5/c1-22(2)10-18(25)21-12-5-6-16-14(7-12)15-8-13(9-19(26)23(3)4)27-17(11-24)20(15)28-16/h5-7,13,15,17,20,24H,8-11H2,1-4H3,(H,21,25)/t13-,15-,17+,20+/m0/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)N(C)C	QAHMIWPLJULOCY-BQCJVYABSA-N	C20H29N3O5		chebi:22475		lincs	LSM-21661;	;formula	C20H29N3O5
chebi:118785				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3-oxanyl]propanamide		FOYMHNRGVNUWHD-XHSDSOJGSA-N	355.473	CCC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CC(=O)NCCN2CCCCC2	InChI=1S/C18H33N3O4/c1-2-17(23)20-15-7-6-14(25-16(15)13-22)12-18(24)19-8-11-21-9-4-3-5-10-21/h14-16,22H,2-13H2,1H3,(H,19,24)(H,20,23)/t14-,15+,16-/m0/s1	C18H33N3O4				lincs	LSM-30234;	;formula	C18H33N3O4
chebi:15334		chebi:13058	chebi:21207	chebi:6166		N(alpha)-methyl-L-tryptophan		CN[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid	CZCIKBSVHDNIDH-NSHDSACASA-N	N-methyl-L-tryptophan	InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1	Abrine	L-Abrine	218.25184	C12H14N2O2		chebi:21752		cas	526-31-8;	;kegg	C02983;	;knapsack	C00001331;	;formula	C12H14N2O2
chebi:123727				1-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		541.683	InChI=1S/C29H43N5O5/c1-18-14-34(19(2)17-35)28(36)24-13-23(30-29(37)31-27-20(3)32-39-21(27)4)11-12-25(24)38-26(18)16-33(5)15-22-9-7-6-8-10-22/h11-13,18-19,22,26,35H,6-10,14-17H2,1-5H3,(H2,30,31,37)/t18-,19+,26-/m1/s1	GCOOUUHDYUHFBZ-UYXZNNOOSA-N	C29H43N5O5	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO		chebi:35618		lincs	LSM-35169;	;formula	C29H43N5O5
chebi:103105				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-morpholinyl)ethanone		VMOCTUISBGPURH-POTDNYQPSA-N	C27H35N3O5	InChI=1S/C27H35N3O5/c31-23-17-30(16-20-2-1-3-22(14-20)21-6-8-28-9-7-21)25-5-4-24(35-26(25)19-34-18-23)15-27(32)29-10-12-33-13-11-29/h1-3,6-9,14,23-26,31H,4-5,10-13,15-19H2/t23-,24-,25-,26+/m1/s1	C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC=CC(=C3)C4=CC=NC=C4)O)O[C@H]1CC(=O)N5CCOCC5	481.585				lincs	LSM-14450;	;formula	C27H35N3O5
chebi:98124				N-[(2R,4aS,12aR)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide		BSKZHQCAOYVBFU-NIYJGHKDSA-N	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)F)CC(=O)NCC5CCCCC5	537.623	InChI=1S/C30H36FN3O5/c1-34-25-12-11-23(16-28(35)32-17-19-6-3-2-4-7-19)39-27(25)18-38-26-13-10-22(15-24(26)30(34)37)33-29(36)20-8-5-9-21(31)14-20/h5,8-10,13-15,19,23,25,27H,2-4,6-7,11-12,16-18H2,1H3,(H,32,35)(H,33,36)/t23-,25+,27+/m1/s1	C30H36FN3O5				lincs	LSM-9503;	;formula	C30H36FN3O5
chebi:113349				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide		GKHFKOWAUNRHGL-IPJJNNNSSA-N	C23H35N5O5S	InChI=1S/C23H35N5O5S/c1-17-7-5-8-21(11-17)34(31,32)26(4)14-22-18(2)12-28(19(3)15-29)23(30)9-6-10-27-13-20(16-33-22)24-25-27/h5,7-8,11,13,18-19,22,29H,6,9-10,12,14-16H2,1-4H3/t18-,19-,22-/m0/s1	493.621	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-24760;	;formula	C23H35N5O5S
chebi:106276				1-[[(2R,3S)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		444.568	FYPIPCFJMPJNQJ-FIKGOQFSSA-N	InChI=1S/C24H36N4O4/c1-5-10-25-24(31)27(4)14-21-16(2)13-28(17(3)15-29)23(30)20-11-19(12-26-22(20)32-21)18-8-6-7-9-18/h8,11-12,16-17,21,29H,5-7,9-10,13-15H2,1-4H3,(H,25,31)/t16-,17-,21-/m0/s1	CCCNC(=O)N(C)C[C@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CCCC3)[C@@H](C)CO)C	C24H36N4O4		chebi:35618		lincs	LSM-17637;	;formula	C24H36N4O4
chebi:116315				5-amino-5-methyl-6-\{2-oxo-1,3-diazabicyclo[2.2.0]hex-4-en-6-yl\}-1,3-diazinane-2,4-dione		C9H11N5O3	InChI=1S/C9H11N5O3/c1-9(10)5(12-7(16)13-6(9)15)3-2-4-11-8(17)14(3)4/h2-3,5H,10H2,1H3,(H,11,17)(H2,12,13,15,16)	237.216	5-amino-5-methyl-6-(2-oxo-1,3-diazabicyclo[2.2.0]hex-4-en-6-yl)dihydropyrimidine-2,4(1H,H)-dione	N1C(NC(C(C1C2N3C(NC3=C2)=O)(C)N)=O)=O	JJFGFASKBCXOBF-UHFFFAOYSA-N				pmid	22817898;	;formula	C9H11N5O3
chebi:11412				(2R,3S,4S)-leucocyanidin		Leukocyanidine	3,3',4,4',5,7-Flavanhexol	Leucocyanidol	Leucocianidol	2,3-trans-3,4-cis-leucocyanidin	2,3-trans-3,4-cis-Leucocyanidin	O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1	Resivit	SBZWTSHAFILOTE-SOUVJXGZSA-N	(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol	306.26746	C15H14O7	2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol	Leucoanthocyanidol	InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1	2r-(3,4-dihydroxyphenyl)chromane-3t,4t,5,7-tetrol	Procyanidol	3,4-Cyanidiol		chebi:15758		cas	93527-39-0;	;beilstein	6574536;	;kegg	D08112	C05906;	;knapsack	C00008991	C00007235;	;formula	C15H14O7
chebi:96479				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzamide		443.540	C23H33N5O4	InChI=1S/C23H33N5O4/c1-17-12-28(18(2)15-29)22(30)10-7-11-27-13-20(24-25-27)16-32-21(17)14-26(3)23(31)19-8-5-4-6-9-19/h4-6,8-9,13,17-18,21,29H,7,10-12,14-16H2,1-3H3/t17-,18-,21+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3=CC=CC=C3)N=N2)[C@@H](C)CO	KNHKBBCFGVHHOP-BBTUJRGHSA-N		chebi:24995		lincs	LSM-7858;	;formula	C23H33N5O4
chebi:77191				3-oxohexadecanedioyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[15-carboxy-3-oxopentadecananoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	3-ketohexadecanedioyl-coenzyme A	3-ketohexadecanedioyl-CoA	C37H62N7O20P3S	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCC(O)=O	InChI=1S/C37H62N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-23,25,30-32,36,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/t25-,30-,31-,32+,36-/m1/s1	IXGAITYGUGEYTF-CCAJQFMUSA-N	3-oxohexadecanedioyl-coenzyme A	1049.90900		chebi:17984		formula	C37H62N7O20P3S
chebi:16027		chebi:47222	chebi:13234	chebi:40510	chebi:2356	chebi:13736	chebi:40726	chebi:40786	chebi:12056	chebi:22245	chebi:13235	chebi:13740	chebi:22242	chebi:40826		AMP		PAdo	phosphate d'adenosine	Ado5'P	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	5'-Adenylic acid	fosfato de adenosina	C10H14N5O7P	Adenylic acid	Adenosine 5'-phosphate	5'-AMP	AMP	adenosine phosphate	pA	adenosini phosphas	Adenosine-5'-monophosphoric acid	347.22120	Adenylate	adenosine-5'P	5'-Adenosine monophosphate	ADENOSINE MONOPHOSPHATE	InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1	5'-adenylic acid	5'-O-phosphonoadenosine	Adenosine 5'-monophosphate	adenosine 5'-(dihydrogen phosphate)	UDMBCSSLTHHNCD-KQYNXXCUSA-N		chebi:37096	chebi:37021		wikipedia	Adenylic_acid;	;pdbechem	AMP;	;kegg	D02769	C00020;	;formula	C10H14N5O7P;	;cas	61-19-8;	;metacyc	AMP;	;knapsack	C00019347;	;reaxys	54612;	;beilstein	54612;	;hmdb	HMDB00045;	;come	MOL000174;	;gmelin	38561;	;lincs	LSM-5914;	;drugbank	DB00131;	;pmid	11307758	15946677	2559771	16295522	12020809	22215671	16250233	12181610	15148540	22624049	17439666	16091942
chebi:114285				5-ethyl-3-[(2-fluorophenyl)methyl]-N-[2-(2-pyridinyl)ethyl]-7-triazolo[4,5-d]pyrimidinamine		CCC1=NC2=C(C(=N1)NCCC3=CC=CC=N3)N=NN2CC4=CC=CC=C4F	377.419	OZDPLNXCDXGQRB-UHFFFAOYSA-N	InChI=1S/C20H20FN7/c1-2-17-24-19(23-12-10-15-8-5-6-11-22-15)18-20(25-17)28(27-26-18)13-14-7-3-4-9-16(14)21/h3-9,11H,2,10,12-13H2,1H3,(H,23,24,25)	C20H20FN7				lincs	LSM-25745;	;formula	C20H20FN7
chebi:107749				2-(3-pyridinyl)-4-[4-(1-pyrrolidinylsulfonyl)phenyl]thiazole		C18H17N3O2S2	LNGCCBILHXCZLI-UHFFFAOYSA-N	InChI=1S/C18H17N3O2S2/c22-25(23,21-10-1-2-11-21)16-7-5-14(6-8-16)17-13-24-18(20-17)15-4-3-9-19-12-15/h3-9,12-13H,1-2,10-11H2	371.479	C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C3=CSC(=N3)C4=CN=CC=C4		chebi:35358		lincs	LSM-19126;	;formula	C18H17N3O2S2
chebi:38897				N-cyclohexylpiperidine		1-cyclohexylpiperidine	Cyclohexylpiperidine	C1CCC(CC1)N1CCCCC1	167.29118	1-Piperidinocyclohexane	C11H21N	InChI=1S/C11H21N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11H,1-10H2	DSSKLTAHHALFRW-UHFFFAOYSA-N				cas	3319-01-5;	;beilstein	105594;	;formula	C11H21N
chebi:78271				alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-D-Galp		C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	Lewis(a) tetraose	alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-D-galactose	beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-D-galactose	C26H45NO20	6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-D-galactopyranose	691.63020	CNKRQAPRNDWIMW-LVDSFCAASA-N	alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->3)-D-Gal	Le(a) tetraose	InChI=1S/C26H45NO20/c1-6-12(32)15(35)17(37)25(41-6)45-20-10(5-30)44-24(47-22-14(34)9(4-29)42-23(40)19(22)39)11(27-7(2)31)21(20)46-26-18(38)16(36)13(33)8(3-28)43-26/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16-,17-,18+,19+,20+,21+,22-,23?,24-,25-,26-/m0/s1	Lewis(a) tetrasaccharide	Le(a) tetrasaccharide	alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-D-galactopyranose				pmid	394439;	;formula	C26H45NO20
chebi:37477				(1S,2R)-1,2-dihydrophenanthrene-1,2-diol		C14H12O2	FZOALBNXOKAOEW-KGLIPLIRSA-N	InChI=1S/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14+/m1/s1	212.24388	O[C@@H]1C=Cc2c(ccc3ccccc23)[C@@H]1O	(1S,2R)-1,2-dihydrophenanthrene-1,2-diol		chebi:37474		formula	C14H12O2
chebi:119779				2-(2,4-dichlorophenyl)-5-[ethoxy(hydroxy)methylidene]-4-thiazolone		InChI=1S/C12H9Cl2NO3S/c1-2-18-12(17)9-10(16)15-11(19-9)7-4-3-6(13)5-8(7)14/h3-5,17H,2H2,1H3	UFWAHAQBZHNURX-UHFFFAOYSA-N	CCOC(=C1C(=O)N=C(S1)C2=C(C=C(C=C2)Cl)Cl)O	C12H9Cl2NO3S	318.177		chebi:23697		lincs	LSM-31223;	;formula	C12H9Cl2NO3S
chebi:83901				N-(2-hydroxybehenoyl)-(3-O-sulfo-D-galactosyl)sphingosine(1-)		CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	3-O-sulfo-D-galactosyl-N-(2-hydroxydocosanoyl)sphing-4-enine	(2S,3R,4E)-3-hydroxy-2-[(2-hydroxydocosanoyl)amino]octadec-4-en-1-yl 3-O-sulfonato-D-galactopyranoside	InChI=1S/C46H89NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(50)45(53)47-38(39(49)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2)37-57-46-43(52)44(59-60(54,55)56)42(51)41(36-48)58-46/h32,34,38-44,46,48-52H,3-31,33,35-37H2,1-2H3,(H,47,53)(H,54,55,56)/p-1/b34-32+/t38-,39+,40?,41+,42-,43+,44-,46?/m0/s1	SONRUZAYRBQUDC-TXPLRHQBSA-M	879.25600	C46H88NO12S	N-(2-hydroxy-docosanoyl)-(3-O-sulfo-D-galactosyl)-sphing-4-enine	2-OH-C22 galactosylceramide sulfate		chebi:83875		formula	C46H88NO12S
chebi:97069				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		InChI=1S/C27H32N2O5/c30-16-24-26-22(14-20(33-24)15-25(31)28-12-11-17-5-2-1-3-6-17)21-13-19(9-10-23(21)34-26)29-27(32)18-7-4-8-18/h1-3,5-6,9-10,13,18,20,22,24,26,30H,4,7-8,11-12,14-16H2,(H,28,31)(H,29,32)/t20-,22-,24-,26+/m1/s1	XBPCNRNKOXKUQA-DFICYWPVSA-N	464.554	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCCC5=CC=CC=C5	C27H32N2O5				lincs	LSM-8448;	;formula	C27H32N2O5
chebi:98143				N-[(2R,3S)-4-[[(2S)-1-hydroxypropan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2-methoxy-3-methylbutyl]-N-methylcyclopropanecarboxamide		C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@H](CN(C)C(=O)C2CC2)OC	459.503	C22H32F3N3O4	GUZASBNVYSIPQO-DOXZYTNZSA-N	InChI=1S/C22H32F3N3O4/c1-14(19(32-4)12-27(3)20(30)16-5-6-16)11-28(15(2)13-29)21(31)26-18-9-7-17(8-10-18)22(23,24)25/h7-10,14-16,19,29H,5-6,11-13H2,1-4H3,(H,26,31)/t14-,15-,19-/m0/s1				lincs	LSM-9522;	;formula	C22H32F3N3O4
chebi:126871				(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-methylsulfonyl-N-propyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		HFAAOHKNTOJTBC-KRWDZBQOSA-N	C21H30N4O5S	InChI=1S/C21H30N4O5S/c1-5-8-22-20(27)25-13-21(11-24(12-21)31(4,28)29)18-15-7-6-14(30-3)9-16(15)23(2)19(18)17(25)10-26/h6-7,9,17,26H,5,8,10-13H2,1-4H3,(H,22,27)/t17-/m0/s1	CCCNC(=O)N1CC2(CN(C2)S(=O)(=O)C)C3=C([C@@H]1CO)N(C4=C3C=CC(=C4)OC)C	450.554				lincs	LSM-38434;	;formula	C21H30N4O5S
chebi:61720				bacteriochlorophyll a(1-)		C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\\C)=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C	InChI=1S/C55H74N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-2;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+;/m1./s1	C55H73MgN4O6	910.498	bacteriochlorophyll a	[methyl (3S,4S,13R,14R)-9-acetyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-13,14-dihydrophorbine-21-carboxylatato(3-)-kappa4N(23),N(24),N(25),N(26)]magnesate(1-)	QOSUYSWYVJFCJO-VMLNTYRVSA-M				formula	C55H73MgN4O6
chebi:133787				Pyranonigrin E		315.364	ITJJIMKGOLMIJY-BNFZFUHLSA-N	InChI=1S/C18H21NO4/c1-4-5-6-7-8-9-10-11-13-15(20)16(21)14-17(23-13)12(2)19(3)18(14)22/h8-11,20H,2,4-7H2,1,3H3/b9-8+,11-10+	C18H21NO4	C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(N(C2=O)C)=C)=O				formula	C18H21NO4
chebi:87713				(2R,3R)-2,3-di(propan-2-yl)oxirane		[C@H]1([C@H](O1)C(C)C)C(C)C	IKASFLJHSHDRIQ-HTQZYQBOSA-N	128.212	(2R,3R)-2,3-di(propan-2-yl)oxirane	InChI=1S/C8H16O/c1-5(2)7-8(9-7)6(3)4/h5-8H,1-4H3/t7-,8-/m1/s1	C8H16O		chebi:32955		reaxys	1421061;	;formula	C8H16O
chebi:32095				retinyl acetate		O(15)-acetylretinol	Retinol acetate	Vitamin A alcohol acetate	328.48830	InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+	QGNJRVVDBSJHIZ-QHLGVNSISA-N	all-trans-Retinol acetate	all-trans-Vitamin A acetate	CC(=O)OC\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C	all-trans-Retinyl acetate	C22H32O2	(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl acetate		chebi:47622		cas	127-47-9;	;beilstein	1915439;	;kegg	D01621;	;formula	C22H32O2;	;lipid_maps_instance	LMPR01090012
chebi:59185				(S)-bevantolol		(S)-1-(3,4-dimethoxyphenethylamino)-3-(m-tolyloxy)-2-propanol	345.43270	HXLAFSUPPDYFEO-KRWDZBQOSA-N	InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/t17-/m0/s1	(S)-1-[2-(3,4-dimethoxy-phenyl)-ethylamino]-3-m-tolyloxy-propan-2-ol	(2S)-1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol	C20H27NO4	(S)-1-((2-(3,4-dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-2-propanol	COc1ccc(CCNC[C@H](O)COc2cccc(C)c2)cc1OC	(S)-1-(3,4-dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol		chebi:238698		formula	C20H27NO4
chebi:91378				5-(6-quinolinylmethylidene)-2-(thiophen-2-ylmethylamino)-4-thiazolone		C1=CC2=C(C=CC(=C2)C=C3C(=O)N=C(S3)NCC4=CC=CS4)N=C1	351.448	InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)	XOLMRFUGOINFDQ-UHFFFAOYSA-N	C18H13N3OS2				lincs	LSM-1104;	;formula	C18H13N3OS2
chebi:85187				L-iduronic acid		L-iduronic acids		chebi:24769		
chebi:114320				9-(2-oxolanyl)-3H-purine-6-thione		222.268	C9H10N4OS	DXIBRFHEZZOPFH-UHFFFAOYSA-N	C1CC(OC1)N2C=NC3=C2NC=NC3=S	InChI=1S/C9H10N4OS/c15-9-7-8(10-4-11-9)13(5-12-7)6-2-1-3-14-6/h4-6H,1-3H2,(H,10,11,15)				lincs	LSM-25780;	;formula	C9H10N4OS
chebi:91902				N2-[1-[methyl-(phenylmethyl)amino]-3-(2-naphthalenyl)-1-oxopropan-2-yl]-N1-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide		579.647	C33H33N5O5	CN(CC1=CC=CC=C1)C(=O)C(CC2=CC3=CC=CC=C3C=C2)NC(=O)C4CCCN4C(=O)NC5=CC=CC=C5[N+](=O)[O-]	PCVSIMQAFWRUEC-UHFFFAOYSA-N	InChI=1S/C33H33N5O5/c1-36(22-23-10-3-2-4-11-23)32(40)28(21-24-17-18-25-12-5-6-13-26(25)20-24)34-31(39)30-16-9-19-37(30)33(41)35-27-14-7-8-15-29(27)38(42)43/h2-8,10-15,17-18,20,28,30H,9,16,19,21-22H2,1H3,(H,34,39)(H,35,41)		chebi:16670		lincs	LSM-1838;	;formula	C33H33N5O5
chebi:67575				(-)-(2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoylstreptothricin E		beta-D-Gulopyranosylamine, 2-[[(3S)-3-amino-6-[[(3S)-3,6-diamino-1-oxohexyl]amino]-1-oxohexyl]amino]-2-deoxy-N-[(3aS,7R,7aS)-octahydro-7-hydroxy-4-oxo-2H-imidazo[4,5-c]pyridin-2-ylidene]-, 6-carbamate	C25H46N10O9	[H][C@]12N\\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](COC(N)=O)[C@H](O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN	630.69430	TWWOHQBJOSKKBN-SNQQVPMJSA-N	InChI=1S/C25H46N10O9/c26-5-1-3-11(27)7-15(37)30-6-2-4-12(28)8-16(38)32-19-21(40)20(39)14(10-43-24(29)42)44-23(19)35-25-33-17-13(36)9-31-22(41)18(17)34-25/h11-14,17-21,23,36,39-40H,1-10,26-28H2,(H2,29,42)(H,30,37)(H,31,41)(H,32,38)(H2,33,34,35)/t11-,12-,13+,14+,17+,18-,19+,20-,21-,23+/m0/s1				pmid	21510638;	;formula	C25H46N10O9
chebi:38258				pheophorbide b		Phaeophorbid-b	C35H34N4O6	Phaeophorbid b	InChI=1S/C35H34N4O6/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22/h7,11-14,16,20,31,36,39H,1,8-10H2,2-6H3,(H,41,42)/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-/t16-,20-,31+/m0/s1	[H]C(=O)c1c(CC)c2cc3[nH]c4c([C@@H](C(=O)OC)C(=O)c4c3C)c3nc(cc4[nH]c(cc1n2)c(C=C)c4C)[C@@H](C)[C@@H]3CCC(O)=O	3-[(3S,4S,21R)-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-9-vinylphorbin-3-yl]propanoic acid	(2(2)R,17S,18S)-7-ethyl-8-formyl-2(1),2(2),17,18-tetrahydro-2(2)-(methoxycarbonyl)-3,13,17-trimethyl-2(1)-oxo-12-ethenylcyclopenta[at]porphyrin-18-propanoic acid	(3S-(3alpha,4beta,21beta))-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-9-vinylphorbine-3-propionic acid	(3S,4S,21R)-9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-3-phorbinepropanoic acid	606.66782	pheophorbide b	PROPHBCDMQAJMH-HSJXTSEBSA-N				beilstein	75945	1208232;	;cas	20239-99-0;	;formula	C35H34N4O6
chebi:72907				cardiolipin 74:9(2-)		CL 74:9	C83H142O17P2		chebi:62237		pmid	18373617	18454555	16449763	18703489;	;formula	C83H142O17P2
chebi:15805		chebi:12631	chebi:7366	chebi:21810		D-octopine		N(2)-(D-1-carboxyethyl)-L-arginine	D-(+)-Octopine	D-Octopine	246.26360	D-octopine	Octopine	C9H18N4O4	Arginine, N2-(1-carboxyethyl)-, L-	N2-(1-Carboxyethyl)-L-arginine	C[C@@H](N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O	IMXSCCDUAFEIOE-RITPCOANSA-N	InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1	N(2)-[(1R)-1-carboxyethyl]-L-arginine	N2-(D-1-Carboxyethyl)-L-arginine	L-Arginine, N2-[(1R)-1-carboxyethyl]-	L-Arginine, N2-(1-carboxyethyl)-, (R)-		chebi:36164		wikipedia	Octopine;	;kegg	C04137;	;formula	C9H18N4O4;	;cas	34522-32-2;	;reaxys	1729145;	;pmid	16662161	8188582	22496288;	;knapsack	C00001549;	;metacyc	CPD-309
chebi:95711				N-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO	571.687	C29H37N3O7S	BLVPPUGYXWKWFY-YZIHRLCOSA-N	InChI=1S/C29H37N3O7S/c1-20-17-32(21(2)19-33)28(34)25-15-22(11-14-29(35)12-5-6-13-29)16-30-27(25)39-26(20)18-31(3)40(36,37)24-9-7-23(38-4)8-10-24/h7-10,15-16,20-21,26,33,35H,5-6,12-13,17-19H2,1-4H3/t20-,21+,26-/m1/s1		chebi:35358		lincs	LSM-7090;	;formula	C29H37N3O7S
chebi:30236				difluorine		difluorine	37.99681	InChI=1S/F2/c1-2	FF	fluorine	F2	bifluoriden	PXGOKWXKJXAPGV-UHFFFAOYSA-N		chebi:36890		cas	7782-41-4;	;gmelin	544;	;formula	F2
chebi:67474				3-[(1S,2S,6S)-2-\{2-[(1S,2R,3R)-2-(3-ethoxy-3-oxopropyl)-3-(2-hydroxypropan-2-yl)-2-methyl-6-methylidenecyclohexyl]ethyl\}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid		CCOC(=O)CC[C@]1(C)[C@@H](CC[C@H]2C(C)=CC[C@@H](C(C)=C)[C@]2(C)CCC(O)=O)C(=C)CC[C@H]1C(C)(C)O	JYNTZOBOTQIVKY-GIRUYCOHSA-N	C32H52O5	516.75230	3-[(1S,2S,6S)-2-{2-[(1S,2R,3R)-2-(3-ethoxy-3-oxopropyl)-3-(2-hydroxypropan-2-yl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid	InChI=1S/C32H52O5/c1-10-37-29(35)18-20-32(9)26(23(5)12-16-27(32)30(6,7)36)15-14-25-22(4)11-13-24(21(2)3)31(25,8)19-17-28(33)34/h11,24-27,36H,2,5,10,12-20H2,1,3-4,6-9H3,(H,33,34)/t24-,25-,26-,27-,31-,32+/m0/s1		chebi:35868	chebi:23990		pmid	21401117;	;formula	C32H52O5
chebi:31024				(+/-)-Bocconarborine B		736.766	InChI=1S/C44H36N2O9/c1-45-32(31-18-40-39(54-21-55-40)17-30(31)27-8-6-23-12-36-38(53-20-51-36)16-29(23)43(27)45)13-24(47)14-33-41-25(9-10-34(48-3)44(41)49-4)26-7-5-22-11-35-37(52-19-50-35)15-28(22)42(26)46(33)2/h5-12,15-18,32-33H,13-14,19-21H2,1-4H3/t32-,33-/m0/s1	(+/-)-Bocconarborine B	MQZDOSAHCDNWQT-LQJZCPKCSA-N	C44H36N2O9	COc1ccc2-c3ccc4cc5OCOc5cc4c3N(C)[C@@H](CC(=O)C[C@@H]3N(C)c4c(ccc5cc6OCOc6cc45)-c4cc5OCOc5cc34)c2c1OC				kegg	C12197;	;formula	C44H36N2O9
chebi:123457				2-(dimethylamino)-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[[oxo-(propan-2-ylamino)methyl]amino]ethyl]-3-oxanyl]acetamide		InChI=1S/C16H32N4O4/c1-11(2)18-16(23)17-8-7-12-5-6-13(14(10-21)24-12)19-15(22)9-20(3)4/h11-14,21H,5-10H2,1-4H3,(H,19,22)(H2,17,18,23)/t12-,13+,14+/m0/s1	FRJVFPJDQFXUHI-BFHYXJOUSA-N	CC(C)NC(=O)NCC[C@@H]1CC[C@H]([C@H](O1)CO)NC(=O)CN(C)C	C16H32N4O4	344.450		chebi:22475		lincs	LSM-34899;	;formula	C16H32N4O4
chebi:112598				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylmethanesulfonamide		C17H31N5O5S	PUHFBKBPROGAIN-FMKPAKJESA-N	417.525	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C)N=N2)[C@H](C)CO	InChI=1S/C17H31N5O5S/c1-13-8-22(14(2)11-23)17(24)6-5-7-21-9-15(18-19-21)12-27-16(13)10-20(3)28(4,25)26/h9,13-14,16,23H,5-8,10-12H2,1-4H3/t13-,14-,16+/m1/s1		chebi:24995		lincs	LSM-24008;	;formula	C17H31N5O5S
chebi:84377				pentacosenoate		C25:1(1-)	379.6395	[O-]C([*])=O	pentacosenoate	C25H47O2		chebi:58950	chebi:82680		formula	C25H47O2
chebi:110671				(5R,6R,9S)-14-[[anilino(oxo)methyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		InChI=1S/C30H38N6O6/c1-18-15-36(30(39)33-27-20(3)34-42-21(27)4)19(2)17-41-25-14-23(32-29(38)31-22-10-8-7-9-11-22)12-13-24(25)28(37)35(5)16-26(18)40-6/h7-14,18-19,26H,15-17H2,1-6H3,(H,33,39)(H2,31,32,38)/t18-,19+,26+/m1/s1	C30H38N6O6	578.660	AHCGLCWYVPJPSC-MVYHEMRASA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C		chebi:24995		lincs	LSM-22116;	;formula	C30H38N6O6
chebi:85058				12-methyloctadecanoic acid		12-methyloctadecanoic acid	C19H38O2	298.50380	CCCCCCC(C)CCCCCCCCCCC(O)=O	InChI=1S/C19H38O2/c1-3-4-5-12-15-18(2)16-13-10-8-6-7-9-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)	MEBDGIUGSQZVMA-UHFFFAOYSA-N	12-methylstearic acid	12-methyl-octadecanoic acid		chebi:15904	chebi:39417	chebi:62499		reaxys	1725996;	;formula	C19H38O2;	;lipid_maps_instance	LMFA01020211
chebi:85397				alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo		710.68140	alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->3)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo	NHQILFULGYZCJZ-PSONJQQMSA-N	C28H46N4O17	N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->3)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosamine	C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O	4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranose	InChI=1S/C28H46N4O17/c1-9-14(30-6-34)18(38)23(25(42)43-9)48-27-21(41)22(16(32-8-36)12(4)45-27)47-28-24(19(39)15(31-7-35)11(3)46-28)49-26-20(40)17(37)13(29-5-33)10(2)44-26/h5-28,37-42H,1-4H3,(H,29,33)(H,30,34)(H,31,35)(H,32,36)/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-/m1/s1	4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->3)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranose				pmid	26063236	25653412;	;formula	C28H46N4O17
chebi:115211				N-[(5S,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide		485.549	C26H32FN3O5	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C	InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-12-21(28-25(32)19-7-6-8-20(27)11-19)9-10-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17+,24+/m0/s1	AWPMFDCDNKJCST-OBWXTZQISA-N		chebi:24995		lincs	LSM-26670;	;formula	C26H32FN3O5
chebi:97589				LSM-8968		BZAPUCLBFKATKI-GLDPYIMESA-N	InChI=1S/C28H34F3N3O5S/c1-18-13-34(19(2)15-35)27(36)26-25(22-11-7-8-12-23(22)33(26)4)21-10-6-5-9-20(21)16-39-24(18)14-32(3)40(37,38)17-28(29,30)31/h5-12,18-19,24,35H,13-17H2,1-4H3/t18-,19+,24-/m0/s1	581.649	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)CC(F)(F)F)C4=CC=CC=C4N2C)[C@H](C)CO	C28H34F3N3O5S		chebi:46867		lincs	LSM-8968;	;formula	C28H34F3N3O5S
chebi:109289				2,4-dioxo-3-(2-oxolanylmethyl)-N-pentyl-1H-quinazoline-7-carboxamide		InChI=1S/C19H25N3O4/c1-2-3-4-9-20-17(23)13-7-8-15-16(11-13)21-19(25)22(18(15)24)12-14-6-5-10-26-14/h7-8,11,14H,2-6,9-10,12H2,1H3,(H,20,23)(H,21,25)	C19H25N3O4	RENFDUMNIKCHGX-UHFFFAOYSA-N	CCCCCNC(=O)C1=CC2=C(C=C1)C(=O)N(C(=O)N2)CC3CCCO3	359.420				lincs	LSM-20686;	;formula	C19H25N3O4
chebi:93756				1-(3,4-dihydroxy-5-methyl-2-oxolanyl)-5-fluoropyrimidine-2,4-dione		ZWAOHEXOSAUJHY-UHFFFAOYSA-N	InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)	C9H11FN2O5	246.193	CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O		chebi:36988		lincs	LSM-4260;	;formula	C9H11FN2O5
chebi:61139				hydroxy-L-valine		hydroxy-L-valines		chebi:24662		formula	
chebi:104113				4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide		548.723	C29H32N4O3S2	InChI=1S/C29H32N4O3S2/c1-21-8-6-11-26-27(21)30-29(37-26)33(18-7-17-31(2)3)28(34)23-12-14-25(15-13-23)38(35,36)32-19-16-22-9-4-5-10-24(22)20-32/h4-6,8-15H,7,16-20H2,1-3H3	ULYMEGNMFCTJHO-UHFFFAOYSA-N	CC1=C2C(=CC=C1)SC(=N2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCC5=CC=CC=C5C4				lincs	LSM-15471;	;formula	C29H32N4O3S2
chebi:44236				(S)-NADHX		adenosine 5'-(3-{5-[(2S)-5-carbamoyl-2-hydroxy-3,4-dihydropyridin-1-yl]-5-deoxy-beta-D-ribofuranosyl} dihydrogen diphosphate)	IDBZKGQRLBFUFQ-VPHRTNKSSA-N	C21H31N7O15P2	BETA-6-HYDROXY-1,4,5,6-TETRHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE	683.45630	(6S)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide	InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1	6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide	NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O		chebi:26916	chebi:73080		pdbechem	NAX;	;kegg	C04856;	;pmid	21994945;	;formula	C21H31N7O15P2;	;metacyc	CPD0-2472
chebi:95138				(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[[(2R,3S,4R,5R)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl]oxy]oxane-3,4-diol		UOZODPSAJZTQNH-KKWJTTNBSA-N	C23H45N5O14	615.629	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N	InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23-/m1/s1				lincs	LSM-6407;	;formula	C23H45N5O14
chebi:86903				methyl p-anisate		methyl 4-methoxybenzoate	p-Methoxybenzoic acid methyl ester	COC(=O)c1ccc(OC)cc1	Methyl 4-anisate	DDIZAANNODHTRB-UHFFFAOYSA-N	C9H10O3	InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3	methyl 4-anisate	4-methoxy methylbenzoate	166.17390		chebi:36054	chebi:25235		cas	121-98-2;	;reaxys	2208571;	;formula	C9H10O3
chebi:34826				M1		2-(((3,5-Dichlorophenyl)carbamoyl)oxy)-2-methyl-3-butenoic acid	304.126	C12H11Cl2NO4	KTXGWKXVQGCPAR-UHFFFAOYSA-N	M1	InChI=1S/C12H11Cl2NO4/c1-3-12(2,10(16)17)19-11(18)15-9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3,(H,15,18)(H,16,17)	CC(OC(=O)Nc1cc(Cl)cc(Cl)c1)(C=C)C(O)=O		chebi:23003		cas	119209-27-7;	;kegg	C14206;	;formula	C12H11Cl2NO4
chebi:41935				2',3'-dideoxyguanylic acid		C10H14N5O6P	2',3'-DIDEOXY-GUANOSINE-5'-MONOPHOSPHATE	InChI=1S/C10H14N5O6P/c11-10-13-8-7(9(16)14-10)12-4-15(8)6-2-1-5(21-6)3-20-22(17,18)19/h4-6H,1-3H2,(H2,17,18,19)(H3,11,13,14,16)/t5-,6+/m0/s1	SDMRBYKCQICSIT-NTSWFWBYSA-N	[H]OP(=O)(O[H])OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c2nc(N([H])[H])n([H])c3=O)C([H])([H])C1([H])[H]	331.22202	[(2S,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate		chebi:36993		pdbechem	DDG;	;formula	C10H14N5O6P
chebi:77201				(9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoate		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCC([O-])=O	C24H37O2	NPTIBOCVSPURCS-JLNKQSITSA-M	357.54990	C24:5(omega-3)(1-)	(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate	all-cis-tetracosa-9,12,15,18,21-pentaenoate	(9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoate	InChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-23H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-		chebi:76567	chebi:78052	chebi:58950		formula	C24H37O2
chebi:84932				ethyl hexadecanoate		C18H36O2	Ethyl cetylate	WE(2:0/16:0)	ethyl palmitate	Palmitic acid ethyl ester	InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3	ethyl hexadecanoate	284.47720	CCCCCCCCCCCCCCCC(=O)OCC	XIRNKXNNONJFQO-UHFFFAOYSA-N		chebi:13209	chebi:25835		hmdb	HMDB29811;	;formula	C18H36O2;	;lipid_maps_instance	LMFA07010471;	;cas	628-97-7;	;reaxys	1782663;	;pmid	24794020	24431044	22936608
chebi:27985		chebi:24080	chebi:5144		formamidopyrimidine nucleoside triphosphate		Formamidopyrimidine nucleoside triphosphate	541.196	Nc1nc(N[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(NC=O)c(=O)[nH]1	NDXMRXXKCCKQQV-UUOKFMHZSA-N	InChI=1S/C10H18N5O15P3/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(28-9)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H,23,24)(H,25,26)(H2,20,21,22)(H4,11,13,14,15,19)/t3-,5-,6-,9-/m1/s1	C10H18N5O15P3	formamidopyrimidine nucleoside triphosphate		chebi:37044		kegg	C05922;	;formula	C10H18N5O15P3
chebi:45654				ethyl 3-phenyl-2-\{[4-(toluene-4-sulfonyl)thiomorpholine-3-carbonyl]amino\}propionate		NDDSSAGSYFVBTG-SFTDATJTSA-N	476.61090	3-PHENYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CARBONYL]-AMINO}-PROPIONIC ACID ETHYL ESTER	InChI=1S/C23H28N2O5S2/c1-3-30-23(27)20(15-18-7-5-4-6-8-18)24-22(26)21-16-31-14-13-25(21)32(28,29)19-11-9-17(2)10-12-19/h4-12,20-21H,3,13-16H2,1-2H3,(H,24,26)/t20-,21-/m0/s1	[H]N(C(=O)[C@@]1([H])N(C([H])([H])C([H])([H])SC1([H])[H])S(=O)(=O)c1c([H])c([H])c(c([H])c1[H])C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	ethyl N-({(3R)-4-[(4-methylphenyl)sulfonyl]thiomorpholin-3-yl}carbonyl)-L-phenylalaninate	C23H28N2O5S2		chebi:35358	chebi:23990	chebi:37622		pdbechem	SUB;	;formula	C23H28N2O5S2
chebi:36774				gibberellin A2		2beta,8alpha-dihydroxy-1alpha,8-dimethyl-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid	350.40610	(1R,2R,5R,6R,8R,9S,10R,11S,12S)-6,12-dihydroxy-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid	C19H26O6	[H][C@@]12CC[C@]3([H])[C@@](C1)(C[C@@]2(C)O)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31OC2=O	InChI=1S/C19H26O6/c1-16(24)8-18-7-9(16)3-4-10(18)19-6-5-11(20)17(2,15(23)25-19)13(19)12(18)14(21)22/h9-13,20,24H,3-8H2,1-2H3,(H,21,22)/t9-,10-,11+,12-,13-,16-,17-,18-,19-/m1/s1	OJDCBRZJXYBPFZ-UIEKCWFXSA-N		chebi:25000	chebi:20858	chebi:38305		beilstein	5135673;	;formula	C19H26O6
chebi:80085				Lankacidin C		459.53200	C25H33NO7	ATDILMLBOZKFGI-JUTMVFGESA-N	C[C@@H]1[C@H]2C[C@H](O)\\C=C\\C(C)=C\\C[C@H](O)\\C=C\\C(C)=C\\[C@@H](NC(=O)C(C)=O)[C@](C)(C(=O)O2)C1=O	InChI=1S/C25H33NO7/c1-14-6-9-18(28)10-8-15(2)12-21(26-23(31)17(4)27)25(5)22(30)16(3)20(33-24(25)32)13-19(29)11-7-14/h6-8,10-12,16,18-21,28-29H,9,13H2,1-5H3,(H,26,31)/b10-8+,11-7+,14-6+,15-12+/t16-,18+,19-,20-,21-,25+/m1/s1				kegg	C15758;	;knapsack	C00018701;	;formula	C25H33NO7
chebi:64059				4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium(1+)		4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium	4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium cation	BRL 15572 cation	InChI=1S/C25H27ClN2O/c26-22-12-7-13-23(18-22)28-16-14-27(15-17-28)19-24(29)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,24-25,29H,14-17,19H2/p+1	QJHCTHPYUOXOGM-UHFFFAOYSA-O	407.95600	BRL 15572(1+)	OC(C[NH+]1CCN(CC1)c1cccc(Cl)c1)C(c1ccccc1)c1ccccc1	C25H28ClN2O				formula	C25H28ClN2O
chebi:121772				3-chloro-1-cyclohexyl-4-(4-methyl-1-piperazinyl)pyrrole-2,5-dione		C15H22ClN3O2	311.808	UUJNISKXXQVAEH-UHFFFAOYSA-N	InChI=1S/C15H22ClN3O2/c1-17-7-9-18(10-8-17)13-12(16)14(20)19(15(13)21)11-5-3-2-4-6-11/h11H,2-10H2,1H3	CN1CCN(CC1)C2=C(C(=O)N(C2=O)C3CCCCC3)Cl				lincs	LSM-33215;	;formula	C15H22ClN3O2
chebi:3333				calycanthine		XSYCDVWYEVUDKQ-GXRSIYKFSA-N	InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1	(4bS,5R,10bS,11R)-13,18-dimethyl-5,6,11,12-tetrahydro-5,10b:11,4b-di(epiminoethano)dibenzo[c,h]-2,6-naphthyridine	346.46880	C22H26N4	Calycanthine	CN1CC[C@@]23[C@@H]4Nc5ccccc5[C@]2(CCN4C)[C@@H]1Nc1ccccc31	(1S,2R,10S,11R)-21,24-dimethyl-3,12,21,24-tetraazahexacyclo[9.7.3.3(2,10).0(1,10).0(4,9).0(13,18)]tetracosa-4,6,8,13,15,17-hexaene		chebi:35412		beilstein	96568;	;lincs	LSM-3336;	;kegg	C10573;	;formula	C22H26N4;	;cas	595-05-1;	;knapsack	C00002318
chebi:98073				N-[(2S,4aS,12aS)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]pyrazine-2-carboxamide		C28H35N5O5	521.609	InChI=1S/C28H35N5O5/c1-33-23-9-8-20(14-26(34)31-15-18-5-3-2-4-6-18)38-25(23)17-37-24-10-7-19(13-21(24)28(33)36)32-27(35)22-16-29-11-12-30-22/h7,10-13,16,18,20,23,25H,2-6,8-9,14-15,17H2,1H3,(H,31,34)(H,32,35)/t20-,23-,25+/m0/s1	KUAQBUHJEIVZQC-GRYUFTJMSA-N	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=NC=CN=C4)CC(=O)NCC5CCCCC5		chebi:37622		lincs	LSM-9452;	;formula	C28H35N5O5
chebi:119808				3-(4-tert-butylphenyl)-4-[(1-methyl-2-pyrrolyl)methylideneamino]-1H-1,2,4-triazole-5-thione		339.460	GGKUFTYXGKDNBZ-UHFFFAOYSA-N	InChI=1S/C18H21N5S/c1-18(2,3)14-9-7-13(8-10-14)16-20-21-17(24)23(16)19-12-15-6-5-11-22(15)4/h5-12H,1-4H3,(H,21,24)	C18H21N5S	CC(C)(C)C1=CC=C(C=C1)C2=NNC(=S)N2N=CC3=CC=CN3C				lincs	LSM-31252;	;formula	C18H21N5S
chebi:100554				N-[(2R,4aR,12aR)-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclohexanecarboxamide		CEZHWMAQWNYMAY-JBBQQGGESA-N	537.623	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCCCC4)CC(=O)NCC5=CC=CC=C5F	InChI=1S/C30H36FN3O5/c1-34-25-13-12-22(16-28(35)32-17-20-9-5-6-10-24(20)31)39-27(25)18-38-26-14-11-21(15-23(26)30(34)37)33-29(36)19-7-3-2-4-8-19/h5-6,9-11,14-15,19,22,25,27H,2-4,7-8,12-13,16-18H2,1H3,(H,32,35)(H,33,36)/t22-,25-,27+/m1/s1	C30H36FN3O5				lincs	LSM-11928;	;formula	C30H36FN3O5
chebi:101608				N-[(2R,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-2-fluoro-N-methylbenzamide		InChI=1S/C23H30ClFN2O5S/c1-16(22(32-4)14-26(3)23(29)20-7-5-6-8-21(20)25)13-27(17(2)15-28)33(30,31)19-11-9-18(24)10-12-19/h5-12,16-17,22,28H,13-15H2,1-4H3/t16-,17+,22-/m0/s1	C23H30ClFN2O5S	501.013	FWFBMTYWKZBKQZ-JKSBSHDWSA-N	C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@H](CN(C)C(=O)C2=CC=CC=C2F)OC		chebi:35358		lincs	LSM-12971;	;formula	C23H30ClFN2O5S
chebi:90476				L-leucine 2-naphthylamide		N-(beta-naphthyl)-L-leucinamide	N-leucyl-2-aminonaphthalene	256.343	InChI=1S/C16H20N2O/c1-11(2)9-15(17)16(19)18-14-8-7-12-5-3-4-6-13(12)10-14/h3-8,10-11,15H,9,17H2,1-2H3,(H,18,19)/t15-/m0/s1	L-leucine beta-naphthylamide	N-(2-naphthyl)-L-leucinamide	N-naphthalen-2-yl-L-leucinamide	Leucine-beta-naphthylamide	JWHURRLUBVMKOT-HNNXBMFYSA-N	N(C([C@H](CC(C)C)N)=O)C=1C=CC2=C(C1)C=CC=C2	(S)-2-Amino-4-methyl-N-2-naphthylvaleramide	C16H20N2O		chebi:22475	chebi:88330		cas	732-85-4;	;reaxys	2216070;	;formula	C16H20N2O;	;pmid	192310	15553	3115946	2241468	6370990
chebi:117898				N-[(4-methylphenyl)methyl]-6-phenyl-3-(2-pyridinyl)-1,2,4-triazin-5-amine		C22H19N5	CC1=CC=C(C=C1)CNC2=C(N=NC(=N2)C3=CC=CC=N3)C4=CC=CC=C4	InChI=1S/C22H19N5/c1-16-10-12-17(13-11-16)15-24-22-20(18-7-3-2-4-8-18)26-27-21(25-22)19-9-5-6-14-23-19/h2-14H,15H2,1H3,(H,24,25,27)	353.421	XXSFXQLMBCXBAH-UHFFFAOYSA-N		chebi:18000		lincs	LSM-29347;	;formula	C22H19N5
chebi:33610				monoatomic boron		B				formula	B
chebi:120951				N-[[4-(4-nitrophenyl)-1-piperazinyl]-sulfanylidenemethyl]butanamide		336.411	FVKYDVOXMWMSIC-UHFFFAOYSA-N	C15H20N4O3S	CCCC(=O)NC(=S)N1CCN(CC1)C2=CC=C(C=C2)[N+](=O)[O-]	InChI=1S/C15H20N4O3S/c1-2-3-14(20)16-15(23)18-10-8-17(9-11-18)12-4-6-13(7-5-12)19(21)22/h4-7H,2-3,8-11H2,1H3,(H,16,20,23)				lincs	LSM-32394;	;formula	C15H20N4O3S
chebi:92717				2-(2,4-dichlorophenoxy)-N-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]acetamide		358.220	InChI=1S/C15H17Cl2N3O3/c1-15(2,3)7-13-19-20-14(23-13)18-12(21)8-22-11-5-4-9(16)6-10(11)17/h4-6H,7-8H2,1-3H3,(H,18,20,21)	CC(C)(C)CC1=NN=C(O1)NC(=O)COC2=C(C=C(C=C2)Cl)Cl	DTDYZLBFRMXQPB-UHFFFAOYSA-N	C15H17Cl2N3O3		chebi:23697		lincs	LSM-2902;	;formula	C15H17Cl2N3O3
chebi:3455				Cassiamin C		InChI=1S/C30H18O8/c1-11-9-15-23(29(37)21-13(25(15)33)5-3-7-17(21)31)27(35)19(11)20-12(2)10-16-24(28(20)36)30(38)22-14(26(16)34)6-4-8-18(22)32/h3-10,31-32,35-36H,1-2H3	506.460	Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1-c1c(C)cc2C(=O)c3cccc(O)c3C(=O)c2c1O	Cassiamin C	C30H18O8	VUPMYTWJSPRETC-UHFFFAOYSA-N		chebi:22580		cas	27567-11-9;	;kegg	C10308;	;knapsack	C00002800;	;formula	C30H18O8
chebi:51112				3-(4-tert-butylamino-6-methylthiol-s-triazin-2-ylamino)propionaldehyde		InChI=1S/C11H19N5OS/c1-11(2,3)16-9-13-8(12-6-5-7-17)14-10(15-9)18-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)	XDHRLUOJUPMUQM-UHFFFAOYSA-N	M2	C=1(N=C(N=C(N1)NCCC(=O)[H])SC)NC(C)(C)C	269.368	3-{[4-(tert-butylamino)-6-(methylsulfanyl)-1,3,5-triazin-2-yl]amino}propanal	C11H19N5OS		chebi:17478		formula	C11H19N5OS
chebi:127292				1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[[(1-naphthalenylamino)-oxomethyl]amino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		C40H49N5O6	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C(=O)NC5=CC=CC=C5	InChI=1S/C40H49N5O6/c1-27-24-45(28(2)26-46)38(47)34-23-32(41-39(48)43-35-19-12-15-30-14-8-9-18-33(30)35)20-21-36(34)51-29(3)13-10-11-22-50-37(27)25-44(4)40(49)42-31-16-6-5-7-17-31/h5-9,12,14-21,23,27-29,37,46H,10-11,13,22,24-26H2,1-4H3,(H,42,49)(H2,41,43,48)/t27-,28-,29-,37+/m0/s1	ROBCYMQSLYDKEM-CWJVHARTSA-N	695.848		chebi:24995		lincs	LSM-38852;	;formula	C40H49N5O6
chebi:126489				(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C27H35FN4O3/c1-19-15-32(20(2)18-33)27(34)23-13-21(9-8-12-30(3)4)14-29-26(23)35-25(19)17-31(5)16-22-10-6-7-11-24(22)28/h6-7,10-11,13-14,19-20,25,33H,12,15-18H2,1-5H3/t19-,20-,25-/m1/s1	VFKJMYCCVOFSSP-UMEGOILYSA-N	482.591	C27H35FN4O3	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC=CC=C3F)[C@H](C)CO				lincs	LSM-38053;	;formula	C27H35FN4O3
chebi:88504				PS(18:3(9Z,12Z,15Z)/18:1(9Z))		PSer(18:3w3/18:1w9)	1-alpha-Linolenoyl-2-oleoyl-sn-glycero-3-phosphoserine	Phosphatidylserine(18:3n3/18:1n9)	[H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])(=O)O)(C(O)=O)N	InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,38-39H,3-4,6,8-10,12,14-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,13-11-,19-17-,20-18-/t38-,39+/m1/s1	PS(18:3n3/18:1n9)	C42H74NO10P	PSer(18:3n3/18:1n9)	PSer(36:4)	PSer(18:3/18:1)	FCMMQVCGAUYOQK-SRXFDEGJSA-N	(2S)-2-amino-3-({hydroxy[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphoryl}oxy)propanoic acid	Phosphatidylserine(18:3w3/18:1w9)	Phosphatidylserine(36:4)	PS(36:4)	1-a-Linolenoyl-2-oleoyl-sn-glycero-3-phosphoserine	PS(18:3w3/18:1w9)	784.013	Phosphatidylserine(18:3/18:1)	PS(18:3/18:1)		chebi:18303		hmdb	HMDB12412;	;pmid	20671299;	;formula	C42H74NO10P
chebi:108133				3-[3-(2-hydroxyethylsulfamoyl)-4,5-dimethoxyphenyl]-2-propenoic acid		InChI=1S/C13H17NO7S/c1-20-10-7-9(3-4-12(16)17)8-11(13(10)21-2)22(18,19)14-5-6-15/h3-4,7-8,14-15H,5-6H2,1-2H3,(H,16,17)	UYHIQEDZRDRQEH-UHFFFAOYSA-N	331.343	COC1=C(C(=CC(=C1)C=CC(=O)O)S(=O)(=O)NCCO)OC	C13H17NO7S		chebi:24689		lincs	LSM-19510;	;formula	C13H17NO7S
chebi:101065				LSM-12437		BSTTWZJBQFNDNI-IVOMFYJKSA-N	InChI=1S/C23H29N5O3/c1-25-9-11-26(12-10-25)23(31)21-17(15-29)19-14-27-18(3-2-4-20(27)30)22(21)28(19)13-16-5-7-24-8-6-16/h2-8,17,19,21-22,29H,9-15H2,1H3/t17-,19-,21+,22+/m1/s1	423.509	C23H29N5O3	CN1CCN(CC1)C(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@@H]2N3CC5=CC=NC=C5)CO		chebi:46770		lincs	LSM-12437;	;formula	C23H29N5O3
chebi:4907		chebi:63588		etidronic acid		(1-hydroxyethane-1,1-diyl)bis(phosphonic acid)	InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)	etidronate	ethane-1-hydroxy-1,1-bisphosphonic acid	Hydroxyethanediphosphonic acid	1-Hydroxyethane-1,1-diphosphonate	Oxyethylidenediphosphonic acid	Acetodiphosphonic acid	acide etidronique	(1-Hydroxyethylene)diphosphonic acid	etidronic acid	1-Hydroxyethanediphosphonic acid	1-Hydroxyethane-1,1-diphosphonic acid	1,1,1-Ethanetriol diphosphonate	Ethane-1-hydroxy-1,1-diphosphonic acid	acidum etidronicum	Ethane-1-hydroxy-1,1-diphosphonate	1-Hydroxyethylidene-1,1-diphosphonic acid	(Hydroxyethylidene)diphosphonic acid	C2H8O7P2	206.02820	CC(O)(P(O)(O)=O)P(O)(O)=O	acido etidronico	Etidronsaeure	1-Hydroxyethane-1,1-bisphosphonic acid	(1-Hydroxyethylidene)bisphosphonic acid	(1-Hydroxyethylidene)diphosphonic acid	DBVJJBKOTRCVKF-UHFFFAOYSA-N	HEDP	(1-Hydroxyethylidene)bis(phosphonic acid)	1-Hydroxyethylidene-1,1-bisphosphonate	1-Hydroxy-1,1-diphosphonoethane	EHDP		chebi:77383		wikipedia	Etidronic_acid;	;lincs	LSM-5508;	;kegg	D02373	C07736;	;pdbechem	911;	;formula	C2H8O7P2;	;patent	US3400147	US3159581	US3475486	US3468935;	;cas	2809-21-4;	;drugbank	DB01077;	;hmdb	HMDB15210;	;pmid	7858370	18313802	10385693	18646327	17157266	17214981	22515905	11503828;	;reaxys	1789291
chebi:124183				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3CCC3	InChI=1S/C21H28N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,10-11,14,16-19,24H,5,8-9,12-13H2,1H3,(H,22,25)(H,23,26)/t14-,17-,18+,19-/m0/s1	DRBUEWBLJCFPHK-FZDIXFNVSA-N	372.459	C21H28N2O4				lincs	LSM-35625;	;formula	C21H28N2O4
chebi:98569				(2S,3R,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile		C19H16N2O4	NUSFKYNBTAYYBW-RVKKMQEKSA-N	InChI=1S/C19H16N2O4/c20-9-14-18(12-4-2-1-3-5-12)15(10-22)21(14)19(23)13-6-7-16-17(8-13)25-11-24-16/h1-8,14-15,18,22H,10-11H2/t14-,15+,18-/m1/s1	336.342	C1OC2=C(O1)C=C(C=C2)C(=O)N3[C@H]([C@@H]([C@H]3C#N)C4=CC=CC=C4)CO				lincs	LSM-9948;	;formula	C19H16N2O4
chebi:92491				1-[2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole		XGLHZTBDUXXHOM-UHFFFAOYSA-N	274.534	C10H6Cl3N3	C1=CC(=C(C=C1Cl)Cl)C(=CN2C=NC=N2)Cl	InChI=1S/C10H6Cl3N3/c11-7-1-2-8(9(12)3-7)10(13)4-16-6-14-5-15-16/h1-6H		chebi:23697		lincs	LSM-2614;	;formula	C10H6Cl3N3
chebi:51899				C5-oxacyanine		3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzoxazol-3-ium iodide	C23H23IN2O2	[I-].[H]C(=CC([H])=C1Oc2ccccc2N1CC)C([H])=Cc1oc2ccccc2[n+]1CC	Oxadicarbocyanine (C5) dye	486.34540	CLDZYSUDOQXJOU-UHFFFAOYSA-M	InChI=1S/C23H23N2O2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1				formula	C23H23IN2O2
chebi:33764				arabinonates				chebi:33761		
chebi:119669				N-[[(4S,5S)-8-(4-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide		COMCBBHOXAZBGZ-CKJXQJPGSA-N	C22H29FN2O6S2	500.607	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	InChI=1S/C22H29FN2O6S2/c1-15-12-25(16(2)14-26)33(29,30)22-10-7-18(17-5-8-19(23)9-6-17)11-20(22)31-21(15)13-24(3)32(4,27)28/h5-11,15-16,21,26H,12-14H2,1-4H3/t15-,16-,21+/m0/s1				lincs	LSM-31115;	;formula	C22H29FN2O6S2
chebi:98650				LSM-10029		C29H35N3O3	InChI=1S/C29H35N3O3/c1-21-16-32(22(2)19-33)29(34)27-13-7-6-12-26(27)25-11-5-4-10-24(25)20-35-28(21)18-31(3)17-23-9-8-14-30-15-23/h4-15,21-22,28,33H,16-20H2,1-3H3/t21-,22-,28+/m0/s1	473.608	JEKWQBVWBTUQQJ-RXYILKCJSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CN=CC=C4)[C@@H](C)CO		chebi:18000		lincs	LSM-10029;	;formula	C29H35N3O3
chebi:82521				Phenicarbazide		AVKHCKXGKPAGEI-UHFFFAOYSA-N	NC(=O)NNc1ccccc1	InChI=1S/C7H9N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11)	C7H9N3O	151.16590				cas	103-03-7;	;kegg	C19498;	;formula	C7H9N3O
chebi:36546				sialomonoglycosylceramide				chebi:28892		formula	
chebi:120308				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]-4-pyridinecarboxamide		COCC1=CN(N=N1)CC[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CC=NC=C3	InChI=1S/C18H25N5O4/c1-26-12-14-10-23(22-21-14)9-6-15-2-3-16(17(11-24)27-15)20-18(25)13-4-7-19-8-5-13/h4-5,7-8,10,15-17,24H,2-3,6,9,11-12H2,1H3,(H,20,25)/t15-,16+,17+/m1/s1	FBXATGIHHFZDOF-IKGGRYGDSA-N	C18H25N5O4	375.423				lincs	LSM-31751;	;formula	C18H25N5O4
chebi:92438				4-fluorobenzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]butyl ester		InChI=1S/C23H19FN2O3S/c24-18-12-10-17(11-13-18)22(27)28-14-3-4-15-30-23-26-25-21(29-23)20-9-5-7-16-6-1-2-8-19(16)20/h1-2,5-13H,3-4,14-15H2	422.474	C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCCCCOC(=O)C4=CC=C(C=C4)F	C23H19FN2O3S	XZHPZPGALCXJHG-UHFFFAOYSA-N				lincs	LSM-2543;	;formula	C23H19FN2O3S
chebi:76884				beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp		IXDSBSLGUMEGBS-VBHQEYEFSA-N	InChI=1S/C24H42O20/c1-5-9(28)18(16(35)23(38-5)43-19-11(30)7(3-26)39-21(37)15(19)34)42-24-17(36)20(12(31)8(4-27)41-24)44-22-14(33)13(32)10(29)6(2-25)40-22/h5-37H,2-4H2,1H3/t5-,6+,7+,8+,9-,10+,11+,12+,13-,14-,15+,16+,17-,18+,19-,20-,21+,22-,23-,24-/m0/s1	beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamosyl-(1->3)-beta-D-glucose	650.57830	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O	beta-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranose	C24H42O20	beta-D-Man-(1->3)-beta-D-Man-(1->3)-alpha-L-Rha-(1->3)-beta-D-Glc				pmid	24248772;	;formula	C24H42O20
chebi:62589				6-hydroxy-1H-purine-2,8(7H,9H)-dione		C5H4N4O3	InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)	LEHOTFFKMJEONL-UHFFFAOYSA-N	C1=2NC(NC1=NC(=O)NC2O)=O	168.110	6-hydroxy-1H-purine-2,8(7H,9H)-dione		chebi:27226		formula	C5H4N4O3
chebi:93780				2-[[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-oxomethyl]amino]pentanedioic acid		InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)	C1=CC(=CC=C1CCC2=CNC3=C2C(=O)N=C(N3)N)C(=O)NC(CCC(=O)O)C(=O)O	WBXPDJSOTKVWSJ-UHFFFAOYSA-N	C20H21N5O6	427.411				lincs	LSM-4291;	;formula	C20H21N5O6
chebi:118532				N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]ethyl]-1,3-benzodioxole-5-carboxamide		C24H29N3O7	RAMPQQLLROWEJQ-AQOAWAETSA-N	COC1=CC=CC=C1NC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)C3=CC4=C(C=C3)OCO4	InChI=1S/C24H29N3O7/c1-31-19-5-3-2-4-17(19)26-24(30)27-18-8-7-16(34-22(18)13-28)10-11-25-23(29)15-6-9-20-21(12-15)33-14-32-20/h2-6,9,12,16,18,22,28H,7-8,10-11,13-14H2,1H3,(H,25,29)(H2,26,27,30)/t16-,18+,22+/m0/s1	471.504				lincs	LSM-29981;	;formula	C24H29N3O7
chebi:45457				5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid		LOCFSBZWHQIILX-CYYJNZCTSA-N	5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid	Nc1nc(N)nc(Nc2cc(cc3cc(c(\\N=N\\c4ccccc4S(O)(=O)=O)c(O)c23)S(O)(=O)=O)S(O)(=O)=O)n1	InChI=1S/C19H16N8O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H5,20,21,22,23,24,25)/b27-26+	612.57300	C19H16N8O10S3		chebi:38210		pdb	1I3U;	;pmid	11469862;	;formula	C19H16N8O10S3
chebi:47612		chebi:47611	chebi:31284		bezafibrate		2-{4-[2-(4-chlorobenzamido)ethyl]phenoxy}-2-methylpropanoic acid	bezafibratum	C19H20ClNO4	Befizal	361.81914	Cedur	bezafibrato	CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O	InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)	Bezalip	2-(p-(2-(p-Chlorobenzamido)ethyl)phenoxy)-2-methylpropionic acid	bezafibrate	Bezatol SR (TN)	IIBYAHWJQTYFKB-UHFFFAOYSA-N		chebi:35618	chebi:29347	chebi:25384		wikipedia	Bezafibrate;	;lincs	LSM-3015;	;pdbechem	PEM;	;hmdb	HMDB15465;	;formula	361.81914	C19H20ClNO4;	;patent	US3781328	DE2149070;	;cas	41859-67-0;	;drugbank	DB01393;	;reaxys	4267656;	;kegg	D01366;	;pmid	17379010	19131462	18787029
chebi:113532				2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione		KEQHJBNSCLWCAE-UHFFFAOYSA-N	164.201	InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3	C10H12O2	CC1=CC(=O)C(=CC1=O)C(C)C		chebi:132124		lincs	LSM-24947;	;formula	C10H12O2
chebi:100616				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]ethyl]-3-oxanyl]-3-pyridinecarboxamide		InChI=1S/C22H25F3N4O4/c23-22(24,25)15-3-5-16(6-4-15)28-21(32)27-11-9-17-7-8-18(19(13-30)33-17)29-20(31)14-2-1-10-26-12-14/h1-6,10,12,17-19,30H,7-9,11,13H2,(H,29,31)(H2,27,28,32)/t17-,18+,19+/m0/s1	466.454	C1C[C@H]([C@H](O[C@@H]1CCNC(=O)NC2=CC=C(C=C2)C(F)(F)F)CO)NC(=O)C3=CN=CC=C3	C22H25F3N4O4	JHFKDWZHMFMOKL-IPMKNSEASA-N				lincs	LSM-11990;	;formula	C22H25F3N4O4
chebi:32992				uranium(6+)		InChI=1S/U/q+6	uranium(6+) ion	U(6+)	238.02890	uranium(VI) cation	U	uranium(6+)	AAORDHMTTHGXCV-UHFFFAOYSA-N	[U+6]		chebi:33500		cas	22541-40-8;	;gmelin	8442;	;formula	U
chebi:104567				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-5-[2-(4-morpholinyl)-1-oxoethyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C27H40N4O6/c1-18-14-31(25(32)16-30-9-11-36-12-10-30)19(2)17-37-23-8-7-21(28-26(33)20-5-6-20)13-22(23)27(34)29(3)15-24(18)35-4/h7-8,13,18-20,24H,5-6,9-12,14-17H2,1-4H3,(H,28,33)/t18-,19+,24-/m1/s1	C27H40N4O6	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN4CCOCC4	UGPRBZOFAYTTOL-YDIMBITNSA-N	516.631		chebi:24995		lincs	LSM-15931;	;formula	C27H40N4O6
chebi:114147				N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@H](C)CO	InChI=1S/C27H32N4O5S/c1-19-15-31(20(2)17-32)37(34,35)26-10-9-22(23-13-28-18-29-14-23)12-24(26)36-25(19)16-30(3)27(33)11-21-7-5-4-6-8-21/h4-10,12-14,18-20,25,32H,11,15-17H2,1-3H3/t19-,20+,25-/m0/s1	C27H32N4O5S	524.634	LQAOJDLPUWWIJF-DFIYOIEZSA-N				lincs	LSM-25578;	;formula	C27H32N4O5S
chebi:102518				2-[(2R,4aR,12aR)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide		InChI=1S/C31H35N3O7S/c1-20-8-12-24(13-9-20)42(37,38)33-22-10-15-28-25(16-22)31(36)34(2)26-14-11-23(41-29(26)19-40-28)17-30(35)32-18-21-6-4-5-7-27(21)39-3/h4-10,12-13,15-16,23,26,29,33H,11,14,17-19H2,1-3H3,(H,32,35)/t23-,26-,29+/m1/s1	CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@@H](O4)CC(=O)NCC5=CC=CC=C5OC)N(C3=O)C	GYVRMNXHBKDJFJ-FIYSCABWSA-N	593.693	C31H35N3O7S		chebi:35358		lincs	LSM-13866;	;formula	C31H35N3O7S
chebi:130308				N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C35H46FN3O9S2	735.886	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F	InChI=1S/C35H46FN3O9S2/c1-24-21-39(25(2)23-40)35(41)32-20-28(37-49(42,43)30-16-12-29(46-5)13-17-30)11-18-33(32)48-26(3)8-6-7-19-47-34(24)22-38(4)50(44,45)31-14-9-27(36)10-15-31/h9-18,20,24-26,34,37,40H,6-8,19,21-23H2,1-5H3/t24-,25+,26-,34-/m0/s1	OTOHUSBCCBGSPA-OJQFFXEZSA-N		chebi:24995		lincs	LSM-41857;	;formula	C35H46FN3O9S2
chebi:26185				polyprenyl glycosyl phosphate		polyprenyl glycosyl phosphates		chebi:26187		formula	
chebi:17087		chebi:13646	chebi:24974	chebi:8742	chebi:13427	chebi:6127		ketone		ketones	[*]C([*])=O	a ketone	R-CO-R'	Keton	COR2	Ketone	cetone				wikipedia	Ketone;	;kegg	C01450;	;formula	COR2
chebi:96028				N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	InChI=1S/C23H31N3O5S/c1-15-6-8-18(9-7-15)19-10-20-22(24-11-19)31-21(13-25(4)32(5,29)30)16(2)12-26(23(20)28)17(3)14-27/h6-11,16-17,21,27H,12-14H2,1-5H3/t16-,17+,21-/m1/s1	461.576	YNLPQPKWJFYZTR-LLGFUMIMSA-N	C23H31N3O5S				lincs	LSM-7407;	;formula	C23H31N3O5S
chebi:112486				1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea		InChI=1S/C26H40N8O5/c1-19-15-33(20(2)17-35)25(36)5-4-8-34-22(14-28-30-34)18-39-23(19)16-31(3)26(37)29-21-6-7-27-24(13-21)32-9-11-38-12-10-32/h6-7,13-14,19-20,23,35H,4-5,8-12,15-18H2,1-3H3,(H,27,29,37)/t19-,20+,23+/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)[C@H](C)CO	544.647	RIHXBZGHHXCGPP-MIZPHKNDSA-N	C26H40N8O5		chebi:24995		lincs	LSM-23898;	;formula	C26H40N8O5
chebi:1883				4-hydroxystyrene		Oc1ccc(C=C)cc1	C8H8O	120.14852	FUGYGGDSWSUORM-UHFFFAOYSA-N	4-Hydroxystyrene	p-Hydroxystyrene	p-Vinylphenol	InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2	4-hydroxystyrene	4-ethenylphenol	4-Vinylphenol				kegg	C05627;	;hmdb	HMDB04072;	;formula	C8H8O;	;cas	2628-17-3;	;metacyc	CPD-1075;	;pmid	23081771	12791301	11497334;	;reaxys	506844
chebi:124624				N-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		529.650	MWSPHKIBVREWDU-XHNVNVPESA-N	C27H35N3O6S	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C27H35N3O6S/c1-18-15-30(19(2)17-31)26(32)14-21-13-22(28-27(33)20-9-10-20)11-12-24(21)36-25(18)16-29(3)37(34,35)23-7-5-4-6-8-23/h4-8,11-13,18-20,25,31H,9-10,14-17H2,1-3H3,(H,28,33)/t18-,19-,25+/m0/s1		chebi:35358		lincs	LSM-36066;	;formula	C27H35N3O6S
chebi:108497				N-(4-methoxyphenyl)-4-(methylthio)benzenesulfonamide		C14H15NO3S2	309.407	MJPGGWHWILPONZ-UHFFFAOYSA-N	InChI=1S/C14H15NO3S2/c1-18-12-5-3-11(4-6-12)15-20(16,17)14-9-7-13(19-2)8-10-14/h3-10,15H,1-2H3	COC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)SC		chebi:35358		lincs	LSM-19873;	;formula	C14H15NO3S2
chebi:99068				N-[(5R,6S,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzenesulfonamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=C4F	C31H38FN3O6S	599.716	InChI=1S/C31H38FN3O6S/c1-21-17-35(18-23-9-6-7-12-28(23)32)22(2)20-41-29-15-24(13-14-27(29)31(36)34(3)19-30(21)40-5)33-42(37,38)26-11-8-10-25(16-26)39-4/h6-16,21-22,30,33H,17-20H2,1-5H3/t21-,22+,30-/m0/s1	WUHLCXCEWBJVDE-ZQLNOWDWSA-N		chebi:24995		lincs	LSM-10447;	;formula	C31H38FN3O6S
chebi:115065				N-[[(6-methyl-4-pyrimidinyl)thio]methyl]benzamide		CC1=CC(=NC=N1)SCNC(=O)C2=CC=CC=C2	InChI=1S/C13H13N3OS/c1-10-7-12(15-8-14-10)18-9-16-13(17)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,17)	RSJIWZOLNCBJPB-UHFFFAOYSA-N	C13H13N3OS	259.328		chebi:22702		lincs	LSM-26527;	;formula	C13H13N3OS
chebi:8652				Pycnolide		Pycnolide	GHEIESSKOYFMTB-XSBMVCGPSA-N	C20H28O6	InChI=1S/C20H28O6/c1-6-14(4)19(23)25-16(9-12(2)7-8-21)18-15(5)20(24)26-17(18)10-13(3)11-22/h6-7,10,16-18,21-22H,5,8-9,11H2,1-4H3/b12-7+,13-10+,14-6-/t16-,17-,18-/m1/s1	C\\C=C(\\C)C(=O)O[C@H](C\\C(C)=C\\CO)[C@@H]1[C@H](OC(=O)C1=C)\\C=C(/C)CO	364.433		chebi:37668		cas	55306-05-3;	;kegg	C09535;	;knapsack	C00012419;	;formula	C20H28O6
chebi:69785				shizukaol D		UEHIWILSQZCXQY-LWKKLXHHSA-N	InChI=1S/C33H38O9/c1-12(29(38)40-5)24-26-25-16(14-6-20(14)32(25,4)28(37)27(24)36)8-23-31(3)19-7-15(19)18(11-41-13(2)35)21(31)9-22-17(10-34)30(39)42-33(22,23)26/h14-15,18-21,23,26,28,34,37H,6-11H2,1-5H3/b24-12-/t14-,15-,18-,19-,20-,21+,23+,26+,28+,31+,32+,33+/m1/s1	578.64940	C33H38O9	[H][C@]12C[C@@]1([H])[C@@]1(C)[C@@]([H])(CC3=C(CO)C(=O)O[C@]33[C@@]1([H])CC1=C4[C@]3([H])\\C(C(=O)[C@H](O)[C@@]4(C)[C@]3([H])C[C@]13[H])=C(/C)C(=O)OC)[C@@H]2COC(C)=O				pmid	21650224;	;formula	C33H38O9
chebi:89808				DG(22:4(7Z,10Z,13Z,16Z)/18:3(9Z,12Z,15Z)/0:0)		Diacylglycerol(22:4w6/18:3w3)	C43H70O5	DAG(40:7)	Diacylglycerol(22:4n6/18:3n3)	DAG(22:4n6/18:3n3)	DG(22:4n6/18:3n3)	Diacylglycerol	(2S)-3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate	Diglyceride	DG(22:4/18:3)	C([C@@](COC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	DAG(22:4/18:3)	InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,25,27,41,44H,3-5,7,9-10,15-16,20,24,26,28-40H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-/t41-/m0/s1	Diacylglycerol(40:7)	DAG(22:4w6/18:3w3)	DG(40:7)	NZTQSONEKNVKON-QWXAMJRVSA-N	667.015	Diacylglycerol(22:4/18:3)	DG(22:4w6/18:3w3)	1-Adrenoyl-2-alpha-linolenoyl-sn-glycerol	1-Adrenoyl-2-a-linolenoyl-sn-glycerol		chebi:18035		hmdb	HMDB07685;	;pmid	20671299;	;formula	C43H70O5
chebi:87819				sodium glycodeoxycholate		glycodeoxycholic acid sodium salt	471.606	sodium [(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]acetate	VMSNAUAEKXEYGP-YEUHZSMFSA-M	[Na+].C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](CCC(NCC([O-])=O)=O)C)[H])C)O)[H])C	C26H42NNaO5	sodium N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)glycinate	InChI=1S/C26H43NO5.Na/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3;/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/q;+1/p-1/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-;/m1./s1				wikipedia	Glycodeoxycholic_acid;	;reaxys	3847291;	;formula	C26H42NNaO5
chebi:124720				1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-10-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	561.673	InChI=1S/C31H39N5O5/c1-19(2)32-31(40)35(5)17-27-20(3)16-36(21(4)18-37)29(38)24-13-9-15-26(28(24)41-27)34-30(39)33-25-14-8-11-22-10-6-7-12-23(22)25/h6-15,19-21,27,37H,16-18H2,1-5H3,(H,32,40)(H2,33,34,39)/t20-,21-,27+/m1/s1	MWRGLXXMTKHKJE-GNMOFYLKSA-N	C31H39N5O5				lincs	LSM-36162;	;formula	C31H39N5O5
chebi:32904				twistane		136.23404	InChI=1S/C10H16/c1-2-8-6-9-3-4-10(8)5-7(1)9/h7-10H,1-6H2	AEVSQVUUXPSWPL-UHFFFAOYSA-N	tricyclo[4.4.0.0(3,8)]decane	C10H16	C1CC2CC3CCC2CC13				beilstein	1919499	2232311;	;formula	C10H16
chebi:65930				(2S*,3R*)-2,3-dihydro-7-methoxy-2,3-dimethyl-2-[4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl]-furo[3,2-c]coumarin		InChI=1S/C25H28O5/c1-15(11-19-12-16(2)14-28-19)7-6-10-25(4)17(3)22-23(30-25)20-9-8-18(27-5)13-21(20)29-24(22)26/h7-9,12-14,17H,6,10-11H2,1-5H3/b15-7+/t17-,25+/m0/s1	(2R*,3S*)-7-methoxy-2,3-dimethyl-2-[(3E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-en-1-yl]-2,3-dihydro-4H-furo[3,2-c]chromen-4-one	COc1ccc2c3O[C@](C)(CC\\C=C(/C)Cc4cc(C)co4)[C@@H](C)c3c(=O)oc2c1	C25H28O5	GKKFSJKWTPVFGM-CYWISYQWSA-N	408.48680		chebi:35618		pmid	15467238	11558588;	;formula	C25H28O5
chebi:66125				jineol		3,8-dihydroxyquinoline	InChI=1S/C9H7NO2/c11-7-4-6-2-1-3-8(12)9(6)10-5-7/h1-5,11-12H	161.15740	quinoline-3,8-diol	Oc1cnc2c(O)cccc2c1	IGDFDIZIHMFYGR-UHFFFAOYSA-N	C9H7NO2				cas	178762-28-2;	;patent	US5824689;	;reaxys	7701329;	;formula	C9H7NO2
chebi:77193				alpha-L-Fucp-(1->3)-[beta-D-Galp4Cl-(1->4)]-beta-D-GlcpNAc-OMe		CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](Cl)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O	alpha-L-Fuc-(1->3)-[beta-D-Gal4Cl-(1->4)]-beta-D-GlcNAc-OMe	InChI=1S/C21H36ClNO14/c1-6-12(27)14(29)16(31)20(33-6)37-18-11(23-7(2)26)19(32-3)35-9(5-25)17(18)36-21-15(30)13(28)10(22)8(4-24)34-21/h6,8-21,24-25,27-31H,4-5H2,1-3H3,(H,23,26)/t6-,8+,9+,10-,11+,12+,13-,14+,15+,16-,17+,18+,19+,20-,21-/m0/s1	561.96200	methyl 4-chloro-4-deoxy-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranoside	4''-deoxychloro Le(x)OMe	C21H36ClNO14	methyl 4-chloro-4-deoxy-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranoside	HTGFVLHXIHYVMP-ZVLVVNEPSA-N	methyl 4-chloro-4-deoxy-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminide				pmid	24059473	23019441;	;formula	C21H36ClNO14;	;reaxys	22800897
chebi:53614				2-methyl-2-oxazoline		CC1=NCCO1	2-Methyloxazoline	InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3	2-Methyl-2-oxazolin	85.10450	2-Methyl-4,5-dihydro-1,3-oxazole	C4H7NO	GUXJXWKCUUWCLX-UHFFFAOYSA-N				cas	1120-64-5;	;beilstein	104227;	;gmelin	1565247;	;formula	C4H7NO
chebi:127069				(1R,2aS,8bS)-N-(2-fluorophenyl)-1-(hydroxymethyl)-2-[1-oxo-2-(3-pyridinyl)ethyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		DCPQWCYFROYRQR-GPXNEJASSA-N	C25H23FN4O3	C1[C@@H]2[C@@H]([C@@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4N1C(=O)NC5=CC=CC=C5F	446.474	InChI=1S/C25H23FN4O3/c26-18-8-2-3-9-19(18)28-25(33)29-14-21-24(17-7-1-4-10-20(17)29)22(15-31)30(21)23(32)12-16-6-5-11-27-13-16/h1-11,13,21-22,24,31H,12,14-15H2,(H,28,33)/t21-,22+,24+/m1/s1				lincs	LSM-38632;	;formula	C25H23FN4O3
chebi:61253				alpha-D-glucosyl di-trans,poly-cis-undecaprenyl diphosphate		1089.40290	alpha-D-glucopyranosyl 3-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl] dihydrogen diphosphate	C61H102O12P2	InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-,61-/m1/s1	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	alpha-D-glucopyranosyl-diphospho-di-trans,poly-cis-undecaprenol	WADQQVAMGZIDFQ-ZMDJJFASSA-N		chebi:17223		pmid	9537354;	;formula	C61H102O12P2
chebi:124206				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		InChI=1S/C32H34N6O5/c1-20-17-38(21(2)19-39)31(41)24-11-7-13-26(35-30(40)27-16-33-14-15-34-27)29(24)43-28(20)18-37(3)32(42)36-25-12-6-9-22-8-4-5-10-23(22)25/h4-16,20-21,28,39H,17-19H2,1-3H3,(H,35,40)(H,36,42)/t20-,21-,28-/m1/s1	C32H34N6O5	582.651	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	ANSOEJOLTGHKQD-UMQWNRPGSA-N				lincs	LSM-35648;	;formula	C32H34N6O5
chebi:49153				2-deoxy-2-((18)F)fluoro-D-galactopyranose		181.14948	2-deoxy-2-((18)F)fluoro-D-galactopyranose	InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6?/m1/s1/i7-1	ZCXUVYAZINUVJD-MOOMFTQBSA-N	[H][C@]1([18F])C(O)O[C@H](CO)[C@H](O)[C@@H]1O	C6H11FO5		chebi:49141		beilstein	5735154;	;formula	C6H11FO5
chebi:70421				O2-natafuranamine		[H][C@@]12C[C@H](OC(C)=O)[C@@]3([H])[C@]4(C)CO[C@@H]([C@@H]4NC(=O)c4ccccc4)[C@@]4([H])O[C@@]34CC1=CC[C@]1(C)[C@]([H])([C@H](O)C[C@@]21C)[C@H](C)N(C)C	InChI=1S/C35H48N2O6/c1-19(37(6)7)26-24(39)17-34(5)23-15-25(42-20(2)38)28-32(3)18-41-27(29(32)36-31(40)21-11-9-8-10-12-21)30-35(28,43-30)16-22(23)13-14-33(26,34)4/h8-13,19,23-30,39H,14-18H2,1-7H3,(H,36,40)/t19-,23+,24+,25-,26-,27-,28-,29-,30+,32-,33+,34-,35-/m0/s1	592.76540	OMPGPMBHVLLRMF-FGCNPPJOSA-N	C35H48N2O6				pmid	20954721;	;formula	C35H48N2O6
chebi:122360				N-[(2R,3S,6S)-6-[2-[[(2,5-difluoroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide		C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)NC2=C(C=CC(=C2)F)F)CO)NC(=O)CN3CCOCC3	C21H30F2N4O5	InChI=1S/C21H30F2N4O5/c22-14-1-3-16(23)18(11-14)26-21(30)24-6-5-15-2-4-17(19(13-28)32-15)25-20(29)12-27-7-9-31-10-8-27/h1,3,11,15,17,19,28H,2,4-10,12-13H2,(H,25,29)(H2,24,26,30)/t15-,17-,19-/m0/s1	456.484	ULTMRAJJWBMPBO-IEZWGBDMSA-N		chebi:22475		lincs	LSM-33803;	;formula	C21H30F2N4O5
chebi:109596				5-(4-nitrophenyl)-4-phenyl-2-thiazolamine		C1=CC=C(C=C1)C2=C(SC(=N2)N)C3=CC=C(C=C3)[N+](=O)[O-]	InChI=1S/C15H11N3O2S/c16-15-17-13(10-4-2-1-3-5-10)14(21-15)11-6-8-12(9-7-11)18(19)20/h1-9H,(H2,16,17)	DABFRTXQVAEIHW-UHFFFAOYSA-N	297.333	C15H11N3O2S				lincs	LSM-21024;	;formula	C15H11N3O2S
chebi:32487				L-phenylalaninium		COLNVLDHVKWLRT-QMMMGPOBSA-O	L-phenylalaninium	166.19710	C9H12NO2	[NH3+][C@@H](Cc1ccccc1)C(O)=O	(1S)-1-carboxy-2-phenylethanaminium	L-phenylalanine cation	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/t8-/m0/s1		chebi:32505		pmid	21956539;	;formula	C9H12NO2
chebi:63641				9alpha-hydroxyandrosta-1,4-diene-3,17-dione		C19H24O3	JCEUDJXAQHPZGL-PLOWYNNNSA-N	9alpha-hydroxyandrosta-1,4-diene-3,17-dione	300.39210	InChI=1S/C19H24O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h7-8,11,14-15,22H,3-6,9-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1	9-hydroxyandrosta-1,4-diene-3,17-dione	[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1(O)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	9alpha-Hydroxyandrosta-1,4-diene-3,17-dione		chebi:77166	chebi:19168		kegg	C14909;	;pmid	19561185	19234303;	;formula	C19H24O3
chebi:114223				N-(3-dibenzofuranyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]acetamide		414.482	C23H18N4O2S	CN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)C4=CC=CC=C4O3)C5=CC=CC=C5	XSQXHRXJCIKADP-UHFFFAOYSA-N	InChI=1S/C23H18N4O2S/c1-27-22(15-7-3-2-4-8-15)25-26-23(27)30-14-21(28)24-16-11-12-18-17-9-5-6-10-19(17)29-20(18)13-16/h2-13H,14H2,1H3,(H,24,28)				lincs	LSM-25684;	;formula	C23H18N4O2S
chebi:63865				N-[3-(\{[N-\{2-[(beta-Ala-Leu-Ala)NH]ethyl\}-N-(indol-3-ylacetyl)Gly]amino\}methyl)benzoyl]-Leu-Thr-Val		N-[3-({[N-{2-[(beta-alanylleucylalanyl)amino]ethyl}-N-(indol-3-ylacetyl)glycyl]amino}methyl)benzoyl]leucylthreonylvaline	977.15640	CC(C)C[C@H](NC(=O)CCN)C(=O)N[C@@H](C)C(=O)NCCN(CC(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)C(=O)Cc1c[nH]c2ccccc12	WOSAWXVQAPBYQA-PSUYFUFXSA-N	InChI=1S/C49H72N10O11/c1-27(2)20-37(55-39(61)16-17-50)46(66)54-30(7)44(64)51-18-19-59(41(63)23-34-25-52-36-15-10-9-14-35(34)36)26-40(62)53-24-32-12-11-13-33(22-32)45(65)56-38(21-28(3)4)47(67)58-43(31(8)60)48(68)57-42(29(5)6)49(69)70/h9-15,22,25,27-31,37-38,42-43,52,60H,16-21,23-24,26,50H2,1-8H3,(H,51,64)(H,53,62)(H,54,66)(H,55,61)(H,56,65)(H,57,68)(H,58,67)(H,69,70)/t30-,31+,37-,38-,42-,43-/m0/s1	C49H72N10O11	betaALA-NH-(CH2)2-(COCH2indole)G-(3-aminomethylbenzoic acid)-LTV	N-[3-({[N-{2-[(beta-alanyl-L-leucyl-L-alanyl)amino]ethyl}-N-(1H-indol-3-ylacetyl)glycyl]amino}methyl)benzoyl]-L-leucyl-L-threonyl-L-valine		chebi:25676		reaxys	10758253;	;formula	C49H72N10O11;	;pmid	20806940
chebi:113105				2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-thiazolidinone		QGGLCGBRBYFWPB-UHFFFAOYSA-N	InChI=1S/C17H19NO4S/c1-17(2,3)14(20)9-15-18-16(21)13(23-15)8-10-5-6-12(22-4)11(19)7-10/h5-9,19H,1-4H3,(H,18,21)	C17H19NO4S	333.404	CC(C)(C)C(=O)C=C1NC(=O)C(=CC2=CC(=C(C=C2)OC)O)S1		chebi:51683		lincs	LSM-24515;	;formula	C17H19NO4S
chebi:118702				2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[(3-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-(4-pyrimidinylmethyl)acetamide		C21H27N5O5	InChI=1S/C21H27N5O5/c1-30-16-4-2-3-14(9-16)25-21(29)26-18-6-5-17(31-19(18)12-27)10-20(28)23-11-15-7-8-22-13-24-15/h2-4,7-9,13,17-19,27H,5-6,10-12H2,1H3,(H,23,28)(H2,25,26,29)/t17-,18+,19+/m0/s1	COC1=CC=CC(=C1)NC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCC3=NC=NC=C3	429.470	UTNFYOAWBFBPFR-IPMKNSEASA-N				lincs	LSM-30151;	;formula	C21H27N5O5
chebi:112607				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,1-dimethyl-6-indolecarboxamide		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)[C@@H](C)CO	KMYKLRXROVKHNJ-AXHZCLLHSA-N	C26H36N6O4	InChI=1S/C26H36N6O4/c1-18-14-31(19(2)16-33)25(34)6-5-10-32-22(13-27-28-32)17-36-24(18)15-30(4)26(35)21-8-7-20-9-11-29(3)23(20)12-21/h7-9,11-13,18-19,24,33H,5-6,10,14-17H2,1-4H3/t18-,19-,24+/m0/s1	496.603		chebi:24995		lincs	LSM-24017;	;formula	C26H36N6O4
chebi:100095				N-[(2S,3S)-4-[[(4-fluoroanilino)-oxomethyl]-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-4-oxanecarboxamide		453.548	OIIKGOKDOCINHJ-XGHQBKJUSA-N	C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)C(=O)C2CCOCC2)OC	C23H36FN3O5	InChI=1S/C23H36FN3O5/c1-16(21(31-4)14-26(3)22(29)18-9-11-32-12-10-18)13-27(17(2)15-28)23(30)25-20-7-5-19(24)6-8-20/h5-8,16-18,21,28H,9-15H2,1-4H3,(H,25,30)/t16-,17-,21+/m0/s1				lincs	LSM-11474;	;formula	C23H36FN3O5
chebi:118673				N-[(2-fluorophenyl)methyl]-2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		448.510	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC=CC=C3F	C22H25FN2O5S	InChI=1S/C22H25FN2O5S/c1-15-6-9-18(10-7-15)31(28,29)25-20-11-8-17(30-21(20)14-26)12-22(27)24-13-16-4-2-3-5-19(16)23/h2-11,17,20-21,25-26H,12-14H2,1H3,(H,24,27)/t17-,20+,21-/m0/s1	HGNKQCISEGSFPB-WMQCIHAUSA-N		chebi:35358		lincs	LSM-30122;	;formula	C22H25FN2O5S
chebi:76528				2-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		C7H13O9PR	272.14700	OC[C@H](O)COP([O-])(=O)OC[C@@H](CO)OC([*])=O	2-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)		chebi:77592	chebi:62643	chebi:78212		formula	C7H13O9PR
chebi:119131				2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[(3-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-(4-phenylphenyl)acetamide		489.564	C28H31N3O5	InChI=1S/C28H31N3O5/c1-35-23-9-5-8-22(16-23)30-28(34)31-25-15-14-24(36-26(25)18-32)17-27(33)29-21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-13,16,24-26,32H,14-15,17-18H2,1H3,(H,29,33)(H2,30,31,34)/t24-,25-,26-/m1/s1	LTCMWRCKDZHFDM-TWJOJJKGSA-N	COC1=CC=CC(=C1)NC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4				lincs	LSM-30580;	;formula	C28H31N3O5
chebi:69362				Tritoniopsin D		C26H40O7	464.59160	InChI=1S/C26H40O7/c1-7-8-21(28)33-25(5)10-9-18(31-16(4)27)14(2)11-19-23-22(24(25)32-19)17-12-20(26(23,6)29)30-13-15(17)3/h15,17-20,22-24,29H,2,7-13H2,1,3-6H3/t15-,17+,18-,19+,20+,22+,23+,24+,25+,26-/m0/s1	CAXUZJKWMCTHMI-UDQIIJQESA-N	[H][C@]12CC(=C)[C@H](CC[C@@](C)(OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]3([H])C[C@@]([H])(OC[C@@H]3C)[C@](C)(O)[C@]21[H])OC(C)=O	(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-Acetoxy-8-hydroxy-4,8,16-trimethyl-12-methylene-6,17-dioxatetracyclo[8.6.1.1(3,7).0(2,9)]octadec-16-yl butyrate		chebi:50477		pmid	21861494;	;formula	C26H40O7
chebi:70406				stemocurtisine N-oxide		363.40490	NBMMUYZDDIKEKL-HPMMXFFJSA-N	[H][C@]12[C@H](C)\\C(O[C@]11CCC[N+]3([O-])CCC[C@@H](O1)[C@@]23[H])=C1OC(=O)C(C)=C\\1OC	C19H25NO6	InChI=1S/C19H25NO6/c1-10-13-14-12-6-4-8-20(14,22)9-5-7-19(13,25-12)26-16(10)17-15(23-3)11(2)18(21)24-17/h10,12-14H,4-9H2,1-3H3/b17-16-/t10-,12+,13+,14-,19+,20?/m0/s1				pmid	21049906;	;formula	C19H25NO6
chebi:126364				(2S,3R)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C28H37N3O3/c1-20-16-31(21(2)19-32)28(33)25-14-24(23-12-8-5-9-13-23)15-29-27(25)34-26(20)18-30(3)17-22-10-6-4-7-11-22/h4,6-7,10-12,14-15,20-21,26,32H,5,8-9,13,16-19H2,1-3H3/t20-,21+,26-/m1/s1	463.613	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO	KHGWYQNTVNQZQS-YZIHRLCOSA-N	C28H37N3O3				lincs	LSM-37929;	;formula	C28H37N3O3
chebi:67128				2,4-dinitro-1-naphthol		C10H6N2O5	234.16500	acid yellow 24	2,4-dinitro-1-hydroxynaphthalene	Naphthol yellow	FFRBMBIXVSCUFS-UHFFFAOYSA-N	2,4-dinitronaphthalen-1-ol	2,4-dinitronaphthalenol	C.I. 10315	Martius yellow	InChI=1S/C10H6N2O5/c13-10-7-4-2-1-3-6(7)8(11(14)15)5-9(10)12(16)17/h1-5,13H	2,4-dinitro-alpha-naphthol	Saffron Yellow	Naphthylene Yellow	Oc1c(cc([N+]([O-])=O)c2ccccc12)[N+]([O-])=O	Golden yellow	Manchester Yellow				wikipedia	Martius_yellow;	;beilstein	2057462;	;formula	C10H6N2O5;	;cas	605-69-6;	;pmid	1650428;	;reaxys	2057462
chebi:36520		chebi:24253	chebi:25672		oligoglycosylceramide		globosides	oligoglycosylceramides	oligoglycosylglucosylceramides		chebi:17761		kegg	C03956;	;formula	
chebi:50981				secondary aliphatic amine		secondary aliphatic amines	CH3NR2	[*]CN[*]	29.04120	secondary aliphatic amine		chebi:32863		formula	CH3NR2
chebi:77129				1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol		Diacylglycerol(18:0/22:6omega3)	1-Stearoyl-2-docosahexaenoyl-sn-glycerol	1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol	Diacylglycerol(18:0/22:6)	DG(18:0/22:6/0:0)	Diacylglycerol(40:6)	LBDXVTOFXXDOGH-KXYFHQNYSA-N	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	DG(18:0/22:6omega3)	DG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	DG(18:0/22:6)	InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41,44H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41-/m0/s1	DG(40:6)	1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol	Diacylglycerol(18:0/22:6n3)	669.02880	DAG(18:0/22:6)	DAG 18:0/22:6(omega-3)/0:0	DAG(18:0/22:6omega3)	DAG(18:0/22:6n3)	(2S)-1-hydroxy-3-(stearoyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	DAG(40:6)	DG(18:0/22:6n3)	(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	C43H72O5		chebi:17815		pmid	14583629	15961724	11726535	17532549;	;hmdb	HMDB07179;	;reaxys	7612274;	;formula	C43H72O5;	;lipid_maps_instance	LMGL02010216
chebi:128993				LSM-40545		InChI=1S/C29H35N3O5/c1-31-14-13-23-10-12-26(35-3)27(37-23)19-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23+,26-,27-/m0/s1	CN1CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC	ZJDDJVCOZFKVQY-HSWFVFMJSA-N	505.606	C29H35N3O5		chebi:24995		lincs	LSM-40545;	;formula	C29H35N3O5
chebi:97057				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		InChI=1S/C23H28N2O7S/c1-25(2)22(27)12-16-11-19-18-10-14(4-9-20(18)32-23(19)21(13-26)31-16)24-33(28,29)17-7-5-15(30-3)6-8-17/h4-10,16,19,21,23-24,26H,11-13H2,1-3H3/t16-,19+,21+,23-/m1/s1	C23H28N2O7S	476.545	GJVLYDQXVFQAHZ-CTZMOBNVSA-N	CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)OC		chebi:35358		lincs	LSM-8436;	;formula	C23H28N2O7S
chebi:73910		chebi:84364		cholesteryl (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate		CE(22:5(7Z,10Z,13Z,16Z,19Z))	22:5(7Z,10Z,13Z,16Z,19Z) Cholesterol ester	Cholesteryl 1-(7Z,10Z,13Z,16Z,19Z-docosapentaenoate)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C	CE 22:5(7Z,10Z,13Z,16Z,19Z)	22:5 Cholesteryl ester	699.14240	Cholesterol 1-(7Z,10Z,13Z,16Z,19Z-docosapentaenoate)	XOLZNHXNFMEUGA-DCDLNIKOSA-N	cholest-5-en-3beta-yl (7Z,10Z,13Z,16Z,19Z-docosapentaenoate)	(3beta)-cholest-5-en-3-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate	InChI=1S/C49H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h8-9,11-12,14-15,17-18,20-21,30,39-40,42-46H,7,10,13,16,19,22-29,31-38H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1	C49H78O2	cholesteryl ester(22:5(7Z,10Z,13Z,16Z,19Z))		chebi:17002		hmdb	HMDB10375;	;formula	C49H78O2	699.14240;	;lipid_maps_instance	LMST01020031
chebi:5548				Gsh-prostaglandin A1		N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O.CCCCC[C@H](O)\\C=C\\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(O)=O	Gsh-prostaglandin A1	643.791	C20H32O4.C10H17N3O6S	MZFPLZIEMXJRPW-YOSZFRDTSA-N	InChI=1S/C20H32O4.C10H17N3O6S/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24;11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h12-18,21H,2-11H2,1H3,(H,23,24);5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/b14-12+;/t16-,17-,18+;5-,6-/m00/s1				cas	61631-70-7;	;kegg	C11367;	;formula	C20H32O4.C10H17N3O6S
chebi:116934				LSM-28383		COC1=C(C(=C(C=C1)CN2CCN(CC2)C(=O)CN3C(=O)C4C5CC(C4C3=O)C=C5)OC)OC	469.531	IPEBOPRSUQGGPH-UHFFFAOYSA-N	C25H31N3O6	InChI=1S/C25H31N3O6/c1-32-18-7-6-17(22(33-2)23(18)34-3)13-26-8-10-27(11-9-26)19(29)14-28-24(30)20-15-4-5-16(12-15)21(20)25(28)31/h4-7,15-16,20-21H,8-14H2,1-3H3				lincs	LSM-28383;	;formula	C25H31N3O6
chebi:90386				(1R,2R,5S)-AH23848 hemicalcium salt		[Ca+2].[C@H]1([C@H]([C@H](CC1=O)OCC2=CC=C(C=C2)C=3C=CC=CC3)CC/C=C\\CCC([O-])=O)N4CCOCC4.[C@H]1([C@H]([C@H](CC1=O)OCC2=CC=C(C=C2)C=3C=CC=CC3)CC/C=C\\CCC([O-])=O)N4CCOCC4	C58H68CaN2O10	993.248	calcium bis{(4Z)-7-[(1R,2R,5S)-5-[([1,1'-biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl]hept-4-enoate}	InChI=1S/2C29H35NO5.Ca/c2*31-26-20-27(35-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-34-19-17-30;/h2*1-5,8-9,12-15,25,27,29H,6-7,10-11,16-21H2,(H,32,33);/q;;+2/p-2/b2*2-1-;/t2*25-,27-,29+;/m00./s1	JDEBIDDIERGZQY-KFZBTSSDSA-L				formula	C58H68CaN2O10
chebi:130343				(1S,5R)-6-(cyclopropylmethyl)-7-(4-pyridin-4-ylphenyl)-3,6-diazabicyclo[3.1.1]heptane		305.417	QGZAQQVKABBKJZ-YOFSQIOKSA-N	C20H23N3	C1CC1CN2[C@@H]3CNC[C@H]2C3C4=CC=C(C=C4)C5=CC=NC=C5	InChI=1S/C20H23N3/c1-2-14(1)13-23-18-11-22-12-19(23)20(18)17-5-3-15(4-6-17)16-7-9-21-10-8-16/h3-10,14,18-20,22H,1-2,11-13H2/t18-,19+,20?				lincs	LSM-41892;	;formula	C20H23N3
chebi:123124				N-[(1S,3R,4aR,9aS)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C27H31ClN2O6	InChI=1S/C27H31ClN2O6/c28-18-3-1-16(2-4-18)14-29-25(32)13-20-12-22-21-11-19(30-27(33)17-7-9-34-10-8-17)5-6-23(21)36-26(22)24(15-31)35-20/h1-6,11,17,20,22,24,26,31H,7-10,12-15H2,(H,29,32)(H,30,33)/t20-,22-,24+,26+/m1/s1	OKSBXXIUCLCGOM-GUAAGHCTSA-N	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	514.999				lincs	LSM-34566;	;formula	C27H31ClN2O6
chebi:112471				1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea		InChI=1S/C24H33F3N6O4/c1-16-11-33(17(2)14-34)22(35)9-6-10-32-12-18(29-30-32)15-37-21(16)13-31(3)23(36)28-20-8-5-4-7-19(20)24(25,26)27/h4-5,7-8,12,16-17,21,34H,6,9-11,13-15H2,1-3H3,(H,28,36)/t16-,17+,21+/m0/s1	526.553	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3C(F)(F)F)N=N2)[C@H](C)CO	DTQFALQSFDATTM-CSODHUTKSA-N	C24H33F3N6O4		chebi:24995		lincs	LSM-23883;	;formula	C24H33F3N6O4
chebi:64458				3-diazoniobenzenesulfonate		InChI=1S/C6H4N2O3S/c7-8-5-2-1-3-6(4-5)12(9,10)11/h1-4H	m-azobenzenesulphonate	m-azobenzenesulfonate	184.17300	C6H4N2O3S	m-sulfanilic acid diazonium salt	m-diazoniobenzenesulfonate	meta-azobenzenesulfonate	3-diazoniobenzenesulfonate	[O-]S(=O)(=O)c1cccc(c1)[N+]#N	MQAGWJGGLKPBSC-UHFFFAOYSA-N	1-benzenediazonium-3-sulfonate				reaxys	3907612;	;formula	C6H4N2O3S;	;pmid	13912955
chebi:128813				(6R,7R,8R)-8-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-7-[4-(3-pyridinyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		WGGOFDUSRSVELN-QNWVGRARSA-N	C1COCCC1C(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CN=CC=C5	C24H27N3O4	InChI=1S/C24H27N3O4/c28-15-21-23(17-5-3-16(4-6-17)19-2-1-9-25-12-19)20-13-26(14-22(29)27(20)21)24(30)18-7-10-31-11-8-18/h1-6,9,12,18,20-21,23,28H,7-8,10-11,13-15H2/t20-,21-,23+/m0/s1	421.490				lincs	LSM-40365;	;formula	C24H27N3O4
chebi:130202				(2S)-4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol		BFTPGHPTOTYTCQ-JNSABCDYSA-N	C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CC4CCOCC4)O	InChI=1S/C25H36N2O3/c1-19(29)4-5-20-6-8-22(9-7-20)25-23-17-26(16-21-10-14-30-15-11-21)12-2-3-13-27(23)24(25)18-28/h6-9,19,21,23-25,28-29H,2-3,10-18H2,1H3/t19-,23-,24+,25+/m0/s1	412.566	C25H36N2O3				lincs	LSM-41751;	;formula	C25H36N2O3
chebi:117312				2-[(1R,3R,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		COC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCC4	C21H28N2O6	InChI=1S/C21H28N2O6/c1-27-19(25)10-14-9-16-15-8-13(23-21(26)22-12-4-2-3-5-12)6-7-17(15)29-20(16)18(11-24)28-14/h6-8,12,14,16,18,20,24H,2-5,9-11H2,1H3,(H2,22,23,26)/t14-,16+,18-,20-/m1/s1	404.458	KXSIODNMTPRENB-IHMNZUQTSA-N				lincs	LSM-28761;	;formula	C21H28N2O6
chebi:102916				(3R,6aS,8S,10aS)-3-hydroxy-N-(2-methoxyphenyl)-8-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		COC1=CC=CC=C1NC(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)NCCC4=CC=NC=C4)O	C26H34N4O6	InChI=1S/C26H34N4O6/c1-34-23-5-3-2-4-21(23)29-26(33)30-15-19(31)16-35-17-24-22(30)7-6-20(36-24)14-25(32)28-13-10-18-8-11-27-12-9-18/h2-5,8-9,11-12,19-20,22,24,31H,6-7,10,13-17H2,1H3,(H,28,32)(H,29,33)/t19-,20+,22+,24-/m1/s1	498.572	YKBSBMDVZJDWJN-CETSDDCJSA-N				lincs	LSM-14262;	;formula	C26H34N4O6
chebi:70219				Dichotomide XI		InChI=1S/C19H19N3O5/c1-10(23)17-18-12(11-6-4-5-7-13(11)20-18)8-14(21-17)19(26)22(2)15(24)9-16(25)27-3/h4-8,15,20,24H,9H2,1-3H3	369.37130	C19H19N3O5	RBWSIWUGQOJFGB-UHFFFAOYSA-N	COC(=O)CC(O)N(C)C(=O)c1cc2c3ccccc3[nH]c2c(n1)C(C)=O	methyl 3-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)-methylamino]-3-hydroxypropanoate				pmid	21090796;	;formula	C19H19N3O5
chebi:10729				trans-Hexadec-2-enoyl-[acp]		CCCCCCCCCCCCC\\C=C\\C(=O)S[*]	trans-Hexadec-2-enoyl-[acyl-carrier protein]	trans-Hexadec-2-enoyl-[acp]	C16H29OSR	(2E)-Hexadecenoyl-[acp]				kegg	C05763;	;formula	C16H29OSR
chebi:103820				LSM-15164		RSLDQNPUEWIABH-GTNJKRJXSA-N	InChI=1S/C30H33F2N3O5S/c1-20-17-35(21(2)19-36)41(38,39)29-14-11-23(10-9-22-7-5-4-6-8-22)15-27(29)40-28(20)18-34(3)30(37)33-26-16-24(31)12-13-25(26)32/h4-16,20-21,28,36H,17-19H2,1-3H3,(H,33,37)/t20-,21+,28-/m0/s1	585.664	C30H33F2N3O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@H](C)CO				lincs	LSM-15164;	;formula	C30H33F2N3O5S
chebi:3141				Blestriarene B		InChI=1S/C30H24O6/c1-35-25-13-23(33)29(21-7-3-15-11-17(31)5-9-19(15)27(21)25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)34/h3,5-7,9-14,31-34H,4,8H2,1-2H3	C30H24O6	480.509	LCCDZCVHGDFKNQ-UHFFFAOYSA-N	Blestriarene B	COc1cc(O)c(c2CCc3cc(O)ccc3-c12)-c1c(O)cc(OC)c2c1ccc1cc(O)ccc21		chebi:25962		cas	127211-03-4;	;kegg	C10248;	;knapsack	C00002872;	;formula	C30H24O6
chebi:96363				2-cyclopropyl-N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		InChI=1S/C29H35N3O5/c1-19-16-32(20(2)18-33)29(35)25-13-23(8-5-21-9-11-24(36-4)12-10-21)15-30-28(25)37-26(19)17-31(3)27(34)14-22-6-7-22/h9-13,15,19-20,22,26,33H,6-7,14,16-18H2,1-4H3/t19-,20-,26-/m1/s1	DPWYORMJDFEMPA-XMERXJNXSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)CC4CC4)[C@H](C)CO	505.606	C29H35N3O5		chebi:51683		lincs	LSM-7742;	;formula	C29H35N3O5
chebi:120183				2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3OC	BCMJULRZXHZHRC-MDRHQERFSA-N	C24H31N3O5	441.521	InChI=1S/C24H31N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-11,16,18,20,22,28H,12-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18-,20+,22+/m1/s1				lincs	LSM-31626;	;formula	C24H31N3O5
chebi:85707				diacylglycerol 38:1		diacylglycerol (38:1)	DG(38:1)	C41H78O5	[*]OCC(CO[*])O[*]	651.057		chebi:18035		formula	C41H78O5
chebi:87159				SU5614		(3Z)-5-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one	Cc1cc(C)c(\\C=C2/C(=O)Nc3ccc(Cl)cc23)[nH]1	SU-5614	XLBQNZICMYZIQT-GHXNOFRVSA-N	C15H13ClN2O	SU 5614	272.73000	InChI=1S/C15H13ClN2O/c1-8-5-9(2)17-14(8)7-12-11-6-10(16)3-4-13(11)18-15(12)19/h3-7,17H,1-2H3,(H,18,19)/b12-7-	CID:6536806		chebi:38459		reaxys	13581287;	;formula	C15H13ClN2O;	;pmid	12135675
chebi:128844				(1R)-1-(hydroxymethyl)-7-methoxy-2-[(3-methoxyphenyl)methyl]-N-propyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		C27H34N4O4	478.584	InChI=1S/C27H34N4O4/c1-4-10-28-26(33)31-16-27(17-31)15-30(13-18-6-5-7-19(11-18)34-2)23(14-32)25-24(27)21-9-8-20(35-3)12-22(21)29-25/h5-9,11-12,23,29,32H,4,10,13-17H2,1-3H3,(H,28,33)/t23-/m0/s1	KZIDXGDKWGRCPF-QHCPKHFHSA-N	CCCNC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC(=CC=C5)OC				lincs	LSM-40396;	;formula	C27H34N4O4
chebi:119536				N-[[(4S,5R)-8-(2-cyclopropylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide		C21H30N2O6S2	InChI=1S/C21H30N2O6S2/c1-15-12-23(16(2)14-24)31(27,28)21-10-9-18(8-7-17-5-6-17)11-19(21)29-20(15)13-22(3)30(4,25)26/h9-11,15-17,20,24H,5-6,12-14H2,1-4H3/t15-,16-,20-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CC3)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	470.606	MCOJFHYNZBKTQP-FTRWYGJKSA-N		chebi:35618		lincs	LSM-30983;	;formula	C21H30N2O6S2
chebi:103445				1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C32H49N5O5	YBLKRDGTGIUFGT-ZASNTINBSA-N	583.763	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	InChI=1S/C32H49N5O5/c1-22(2)34-32(40)35-27-10-11-29-28(17-27)31(39)37(24(4)21-38)18-23(3)30(41-16-8-7-9-25(5)42-29)20-36(6)19-26-12-14-33-15-13-26/h10-15,17,22-25,30,38H,7-9,16,18-21H2,1-6H3,(H2,34,35,40)/t23-,24-,25+,30-/m1/s1		chebi:24995		lincs	LSM-14789;	;formula	C32H49N5O5
chebi:23483				cyclohexenecarboxylic acid		cyclohexenecarboxylic acids		chebi:25384		
chebi:118584				3-chloro-N-[(2S,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		PCAWZXQDZTWTAN-VNQPRFMTSA-N	440.965	InChI=1S/C16H25ClN2O6S2/c1-2-26(21,22)18-9-8-13-6-7-15(16(11-20)25-13)19-27(23,24)14-5-3-4-12(17)10-14/h3-5,10,13,15-16,18-20H,2,6-9,11H2,1H3/t13-,15+,16-/m1/s1	CCS(=O)(=O)NCC[C@H]1CC[C@@H]([C@H](O1)CO)NS(=O)(=O)C2=CC(=CC=C2)Cl	C16H25ClN2O6S2				lincs	LSM-30033;	;formula	C16H25ClN2O6S2
chebi:21286				L-erythro-beta-hydroxyasparagine		(2S,3R)-2-amino-3-hydroxy-4-butanediamic acid	L-erythro-beta-hydroxyasparagine		chebi:35681	chebi:37622	chebi:83822		formula	
chebi:99274				N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]-2-pyrazinecarboxamide		CC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)C3=NC=CN=C3	434.511	InChI=1S/C20H26N4O5S/c1-14-3-2-4-16(11-14)30(27,28)24-17-6-5-15(29-19(17)13-25)7-8-23-20(26)18-12-21-9-10-22-18/h2-4,9-12,15,17,19,24-25H,5-8,13H2,1H3,(H,23,26)/t15-,17-,19+/m1/s1	C20H26N4O5S	LUVVHBIYDBULDN-SUMDDJOVSA-N				lincs	LSM-10653;	;formula	C20H26N4O5S
chebi:79816				11beta,17beta-Dihydroxyandrost-4-en-3-one 17-propionate		InChI=1S/C22H32O4/c1-4-19(25)26-18-8-7-16-15-6-5-13-11-14(23)9-10-21(13,2)20(15)17(24)12-22(16,18)3/h11,15-18,20,24H,4-10,12H2,1-3H3/t15-,16-,17-,18-,20+,21-,22-/m0/s1	XPJSYVSOPZVTNB-STPLJEHOSA-N	360.48710	CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	C22H32O4	11beta-Hydroxytestosterone 17-propionate				kegg	C15314;	;formula	C22H32O4
chebi:95943				(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	553.653	InChI=1S/C32H35N5O4/c1-22-17-37(23(2)20-38)32(39)29-13-25(26-14-33-21-34-15-26)16-35-31(29)41-30(22)19-36(3)18-24-9-11-28(12-10-24)40-27-7-5-4-6-8-27/h4-16,21-23,30,38H,17-20H2,1-3H3/t22-,23+,30-/m0/s1	ANXFQERLRQGOSV-BURCIIJTSA-N	C32H35N5O4		chebi:35618		lincs	LSM-7322;	;formula	C32H35N5O4
chebi:30876				3-oxalobenzoic acid		InChI=1S/C9H6O5/c10-7(9(13)14)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,11,12)(H,13,14)	WVPYGTHKWYSUNM-UHFFFAOYSA-N	C9H6O5	3-oxalobenzoic acid	3-(carboxycarbonyl)benzoic acid	OC(=O)C(=O)c1cccc(c1)C(O)=O	194.14090		chebi:36145		beilstein	1955715;	;formula	C9H6O5
chebi:132001				CE(18:1)		651.101	C45H78O2	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(=O)*)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C		chebi:17002		formula	C45H78O2
chebi:68446				beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc		2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	570.54150	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	UZZNPRAXUPVEEY-GPLCWDIKSA-N	2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-(acetylamino)-2-deoxy-beta-D-glucopyranose	InChI=1S/C22H38N2O15/c1-6-13(29)16(32)17(33)22(35-6)39-19-12(24-8(3)28)20(34)36-10(5-26)18(19)38-21-11(23-7(2)27)15(31)14(30)9(4-25)37-21/h6,9-22,25-26,29-34H,4-5H2,1-3H3,(H,23,27)(H,24,28)/t6-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-,22-/m0/s1	GalNAcbeta1-4(Fucalpha1-3)GlcNAcbeta	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	C22H38N2O15	GalNAcb1-4(Fuca1-3)GlcNAcb	beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc		chebi:61864		pmid	19443021	25568069;	;formula	C22H38N2O15
chebi:98055				4-[4-[(2R,3S,4S)-2-cyano-4-(hydroxymethyl)-1-methylsulfonylazetidin-3-yl]phenyl]-N,N-dimethylbenzamide		C21H23N3O4S	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)S(=O)(=O)C)CO	DINYZOMRIFESDL-ZCNNSNEGSA-N	InChI=1S/C21H23N3O4S/c1-23(2)21(26)17-10-6-15(7-11-17)14-4-8-16(9-5-14)20-18(12-22)24(19(20)13-25)29(3,27)28/h4-11,18-20,25H,13H2,1-3H3/t18-,19+,20-/m0/s1	413.492				lincs	LSM-9434;	;formula	C21H23N3O4S
chebi:32296				vinorelbine L-tartrate		3',4'-Didehydro-4'-deoxy-8'-norvincaleukoblastine L-(+)-tartrate (1:2)	Vinorelbine Ditartarate	O[C@H]([C@@H](O)C(O)=O)C(O)=O.O[C@H]([C@@H](O)C(O)=O)C(O)=O.[H][C@]12CN(CC(CC)=C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@]1([H])[C@@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@]34[H])C(=O)OC	C45H54N4O8.2C4H6O6	Nor-5'-anhydrovinblastine ditartrate	InChI=1S/C45H54N4O8.2C4H6O6/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7;2*5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t28-,37-,38+,39+,42+,43+,44-,45+;2*1-,2-/m011/s1	CILBMBUYJCWATM-IJDPFCGHSA-N	1079.10590	Vinorelbine Ditartrate	Vinorelbine Bitartrate	Vinorelbine Tartrate	methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-acetoxy-15-[(6R,8S)-4-ethyl-8-(methoxycarbonyl)-1,3,6,7,8,9-hexahydro-2,6-methanoazecino[4,3-b]indol-8-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate (2R,3R)-2,3-dihydroxybutanedioate				kegg	D01935;	;formula	C45H54N4O8.2C4H6O6;	;drugbank	DB00361;	;cas	125317-39-7;	;patent	CN101037446	CN1839800	CN1696135;	;pmid	16555547	15490973	21596128	17706383	18450394	16085133;	;reaxys	7756070
chebi:93875				7-(4-chlorophenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid methyl ester		CC1=C(C(C2=C(N1)CC(CC2=O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4)C(=O)OC	IPKBXSUMEMELJD-UHFFFAOYSA-N	InChI=1S/C24H22ClNO3/c1-14-21(24(28)29-2)22(16-6-4-3-5-7-16)23-19(26-14)12-17(13-20(23)27)15-8-10-18(25)11-9-15/h3-11,17,22,26H,12-13H2,1-2H3	C24H22ClNO3	407.890				lincs	LSM-4449;	;formula	C24H22ClNO3
chebi:2425				achillin		(3R,3aS,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione	Achillin	[H][C@@]12CCC(C)=C3C(=O)C=C(C)[C@]3([H])[C@@]1([H])OC(=O)[C@@H]2C	C15H18O3	InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10+,13+,14+/m1/s1	BJPSSVHNEGMBDQ-OAACRXHESA-N	246.30160		chebi:37667		kegg	C09287;	;formula	C15H18O3;	;cas	5956-04-7;	;pmid	25227949	12889533	10418323;	;knapsack	C00003205;	;reaxys	1253670
chebi:18145		chebi:46509	chebi:12343	chebi:10336		(+)-alpha-tocopherol		(2R,4'R,8'R)-alpha-tocopherol	InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1	(R,R,R)-alpha-tocopherol	5,7,8-trimethyltocol	430.70610	Vitamin E	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1	alpha-Tocopherol	C29H50O2	d-alpha-tocopherol	(+)-alpha-tocopherol	(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol	GVJHHUAWPYXKBD-IEOSBIPESA-N	(2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL		chebi:22470		cas	59-02-9;	;pdbechem	VIV;	;kegg	C02477;	;hmdb	HMDB01893;	;formula	C29H50O2;	;lipid_maps_instance	LMPR02020001	LMPR02020000;	;beilstein	5300493	94012;	;drugbank	DB00163;	;reaxys	94012;	;knapsack	C00007366;	;pmid	11427352
chebi:17214		chebi:19975	chebi:11765		(2S)-2-isopropyl-3-oxosuccinate(2-)		HIIZAGQWABAMRR-BYPYZUCNSA-L	172.13542	InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-/m0/s1	C7H8O5	(2S)-3-oxo-2-(propan-2-yl)butanedioate	CC(C)[C@H](C([O-])=O)C(=O)C([O-])=O	(2S)-2-isopropyl-3-oxosuccinate		chebi:28965		metacyc	CPD-7100;	;formula	C7H8O5
chebi:130055				(2S)-2-[(4S,5S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		FMAAXSCNYRSPNB-ISJBWFOZSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC=CC=C3F)[C@@H](C)CO	C27H36FN3O4S	517.658	InChI=1S/C27H36FN3O4S/c1-20-16-31(21(2)19-32)36(33,34)27-13-12-22(9-8-14-29(3)4)15-25(27)35-26(20)18-30(5)17-23-10-6-7-11-24(23)28/h6-7,10-13,15,20-21,26,32H,14,16-19H2,1-5H3/t20-,21-,26+/m0/s1				lincs	LSM-41606;	;formula	C27H36FN3O4S
chebi:124799				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	573.681	InChI=1S/C33H39N3O6/c1-22-17-36(23(2)20-37)33(39)16-26-15-27(34-32(38)14-24-7-5-4-6-8-24)10-12-28(26)42-31(22)19-35(3)18-25-9-11-29-30(13-25)41-21-40-29/h4-13,15,22-23,31,37H,14,16-21H2,1-3H3,(H,34,38)/t22-,23+,31+/m0/s1	WEABPWUDUMFAMI-INEJIFKHSA-N	C33H39N3O6		chebi:22160		lincs	LSM-36241;	;formula	C33H39N3O6
chebi:130492				N-[[(2R,3S,4S)-1-acetyl-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-(dimethylamino)acetamide		CC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=C(C=C2)C3=CCCCC3)CNC(=O)CN(C)C	399.527	InChI=1S/C23H33N3O3/c1-16(28)26-20(13-24-22(29)14-25(2)3)23(21(26)15-27)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h7,9-12,20-21,23,27H,4-6,8,13-15H2,1-3H3,(H,24,29)/t20-,21+,23-/m0/s1	C23H33N3O3	NKQAAYWFAXXNHR-XJUOHMSHSA-N		chebi:22475		lincs	LSM-42041;	;formula	C23H33N3O3
chebi:129981				(6R,7S,8S)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C26H29N3O4/c1-17(2)8-9-18-10-12-19(13-11-18)25-21-14-28(15-24(31)29(21)22(25)16-30)26(32)27-20-6-4-5-7-23(20)33-3/h4-7,10-13,17,21-22,25,30H,14-16H2,1-3H3,(H,27,32)/t21-,22+,25-/m0/s1	447.527	HGEDECRDPWELMS-FBLLAGFSSA-N	CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4OC	C26H29N3O4				lincs	LSM-41532;	;formula	C26H29N3O4
chebi:86304				KGKGKGKGKGENPVVHFFFNIVTPRTP		L-lysylglycyl-L-lysylglycyl-L-lysylglycyl-L-lysylglycyl-L-lysylglycyl-L-glutaminyl-L-asparaginyl-L-prolyl-L-valyl-L-valyl-L-histidyl-L-phenylalanyl-L-phenylalanyl-L-phenylalanyl-L-asparaginyl-L-isoleucyl-L-valyl-L-threonyl-L-prolyl-L-arginyl-L-threonyl-L-proline	C136H216N40O33	2939.41840	CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O	K G K G K G K G K G E N P V V H F F F N I V T P R T P	[KG]5-ENPVVHFFFNIVTPRTP	Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-His-Phe-Phe-Phe-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro	LysGlyLysGlyLysGlyLysGlyLysGlyGluAsnProValValHisPhePhePheAsnIleValThrProArgThrPro	InChI=1S/C136H216N40O33/c1-11-77(8)111(131(204)170-110(76(6)7)130(203)173-113(79(10)178)133(206)175-59-33-47-97(175)126(199)161-89(46-31-57-149-136(146)147)120(193)172-112(78(9)177)134(207)176-60-34-49-99(176)135(208)209)171-125(198)95(65-101(144)180)165-123(196)93(63-82-39-19-14-20-40-82)163-121(194)91(61-80-35-15-12-16-36-80)162-122(195)92(62-81-37-17-13-18-38-81)164-124(197)94(64-83-67-148-73-155-83)166-128(201)108(74(2)3)169-129(202)109(75(4)5)168-127(200)98-48-32-58-174(98)132(205)96(66-102(145)181)167-119(192)90(50-51-100(143)179)160-107(186)72-154-118(191)88(45-25-30-56-141)159-106(185)71-153-117(190)87(44-24-29-55-140)158-105(184)70-152-116(189)86(43-23-28-54-139)157-104(183)69-151-115(188)85(42-22-27-53-138)156-103(182)68-150-114(187)84(142)41-21-26-52-137/h12-20,35-40,67,73-79,84-99,108-113,177-178H,11,21-34,41-66,68-72,137-142H2,1-10H3,(H2,143,179)(H2,144,180)(H2,145,181)(H,148,155)(H,150,187)(H,151,188)(H,152,189)(H,153,190)(H,154,191)(H,156,182)(H,157,183)(H,158,184)(H,159,185)(H,160,186)(H,161,199)(H,162,195)(H,163,194)(H,164,197)(H,165,196)(H,166,201)(H,167,192)(H,168,200)(H,169,202)(H,170,204)(H,171,198)(H,172,193)(H,173,203)(H,208,209)(H4,146,147,149)/t77?,78?,79?,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,108-,109-,110-,111-,112-,113-/m0/s1	QKURSQBUPQLMNY-CJTSCOMOSA-N		chebi:15841		pmid	26082772;	;formula	C136H216N40O33
chebi:16466		chebi:11896	chebi:1696	chebi:20218		3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al		3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al	USFJGINJGUIFSY-XZULNKEGSA-N	InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1	[H]C(=O)C(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C	3,7,12-trihydroxycholestan-26-al	C27H46O4	434.65174	(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestan-26-al	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al		chebi:36884	chebi:36835	chebi:131565		cas	3836-01-9;	;kegg	C01301;	;formula	C27H46O4;	;lipid_maps_instance	LMST04030164
chebi:74926				patulin		claviform	4-hydroxy-4H-furo[3,2-c]pyran-2(6H)-one	(2,4-dihydroxy-2H-pyran-3(6H)-ylidene)acetic acid-3,4-lactone	PAT	(2,4-dihydroxy-2H-pyran-3(6H)-ylidene)acetic acid, 3,4-lactone	4,6-dihydro-4-hydroxy-2H-furo(3,2-c)pyran-2-one	C7H6O4	claviformin	OC1OCC=C2OC(=O)C=C12	clavacin	expansine	ZRWPUFFVAOMMNM-UHFFFAOYSA-N	InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2	mycoin C3	clavatin	patuline	expansin	mycoine C3	154.12010		chebi:37581	chebi:38131		wikipedia	Patulin;	;kegg	C16748;	;hmdb	HMDB34299;	;formula	C7H6O4;	;cas	149-29-1;	;patent	US2417584;	;pmid	23813870	22410236	23416552	21656641	23384314	23192667	23870868	23729413	22988003;	;knapsack	C00024000;	;reaxys	149675
chebi:25399				cresol		Kresol	Kresole	methylphenol	cresylic acid	hydroxymethylbenzene	cresols	hydroxytoluene	Hydroxytoluole	cresol	mixed cresols	C7H8O	acide cresylique				cas	1319-77-3;	;pesticides	cresol;	;wikipedia	Cresol;	;formula	C7H8O
chebi:44309				N(2)-[(benzyloxy)carbonyl]-N(1)-[(3S)-1-cyanopyrrolidin-3-yl]-L-leucinamide		IMTUSTXBVIALBC-SJORKVTESA-N	[H]N(C(=O)OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H])[C@]([H])(C(=O)N([H])[C@@]1([H])C([H])([H])N(C#N)C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	N~2~-[(benzyloxy)carbonyl]-N-[(3R)-1-cyanopyrrolidin-3-yl]-L-leucinamide	N2-[(BENZYLOXY)CARBONYL]-N1-[(3S)-1-CYANOPYRROLIDIN-3-YL]-L-LEUCINAMIDE	InChI=1S/C19H26N4O3/c1-14(2)10-17(18(24)21-16-8-9-23(11-16)13-20)22-19(25)26-12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-12H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1	C19H26N4O3	358.43490		chebi:46797		pdbechem	NBL;	;formula	C19H26N4O3
chebi:123022				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		InChI=1S/C24H27N3O6/c28-14-21-23-19(11-17(32-21)12-22(29)27-6-8-31-9-7-27)18-10-16(3-4-20(18)33-23)26-24(30)15-2-1-5-25-13-15/h1-5,10,13,17,19,21,23,28H,6-9,11-12,14H2,(H,26,30)/t17-,19-,21-,23+/m1/s1	HOUMZMKGURXYQW-LHWDRQQYSA-N	453.489	C24H27N3O6	C1COCCN1C(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5				lincs	LSM-34465;	;formula	C24H27N3O6
chebi:102281				1-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]-3-[4-(trifluoromethyl)phenyl]urea		COCC1=CN(N=N1)CC[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	457.448	C20H26F3N5O4	ZOURSNKVQGBTHH-KURKYZTESA-N	InChI=1S/C20H26F3N5O4/c1-31-12-15-10-28(27-26-15)9-8-16-6-7-17(18(11-29)32-16)25-19(30)24-14-4-2-13(3-5-14)20(21,22)23/h2-5,10,16-18,29H,6-9,11-12H2,1H3,(H2,24,25,30)/t16-,17-,18+/m1/s1				lincs	LSM-13634;	;formula	C20H26F3N5O4
chebi:110101				LSM-21528		BFKPGMXAQGECHU-IXFSTUDKSA-N	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)CC3=CC=CC=C3F)C)[C@H](C)CO	C25H32FN3O3	441.539	InChI=1S/C25H32FN3O3/c1-5-8-19-11-21-24(27-12-19)32-23(17(2)13-29(25(21)31)18(3)16-30)15-28(4)14-20-9-6-7-10-22(20)26/h5-12,17-18,23,30H,13-16H2,1-4H3/t17-,18+,23-/m0/s1				lincs	LSM-21528;	;formula	C25H32FN3O3
chebi:60998		chebi:62369		Ac-Cha-Gpg-Disc-Nle-NMeBn		CCCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N(C)Cc1ccccc1	OGAVZQWZJMOGIA-BQYLNSIHSA-N	InChI=1S/C42H60N8O5/c1-4-5-20-34(40(54)48(3)26-30-16-10-7-11-17-30)46-39(53)37-33-19-13-12-18-32(33)27-50(37)41(55)36(31-21-23-49(24-22-31)42(43)44)47-38(52)35(45-28(2)51)25-29-14-8-6-9-15-29/h7,10-13,16-19,29,31,34-37H,4-6,8-9,14-15,20-27H2,1-3H3,(H3,43,44)(H,45,51)(H,46,53)(H,47,52)/t34-,35-,36-,37-/m0/s1	(1S)-2-[(2S)-2-{[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino}-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-N-{(2S)-1-[benzyl(methyl)amino]-1-oxohexan-2-yl}isoindoline-1-carboxamide	(1S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-N-{(2S)-1-[benzyl(methyl)amino]-1-oxohexan-2-yl}isoindoline-1-carboxamide	756.97640	Ac-(Cha)(Gpg)(Disc)(Nle)-NMeBn	Ac(Cha)(Gpg)(Disc)Nle-N(Me)Bn	C42H60N8O5		chebi:48030		pmid	17081730;	;formula	C42H60N8O5
chebi:68750				chaetochalasin A		MYAIFNPIHQINJU-WSBLIIRGSA-N	InChI=1S/C27H39NO2/c1-13(2)23-21-17(6)15(4)11-20-22-18(24(29)27(20,21)25(30)28-23)8-9-19-16(5)10-14(3)12-26(19,22)7/h8-9,11,13-14,16-23H,10,12H2,1-7H3,(H,28,30)/t14-,16+,17-,18-,19+,20-,21-,22+,23-,26-,27-/m0/s1	409.60410	[H]N1C(=O)[C@@]23C(=O)[C@@]4([H])C([H])=C([H])[C@]5([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])[C@]2([H])C([H])=C(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H]	C27H39NO2	24(R)-5R,8R- epidioxyergosta-6,22-diene-3 beta-ol,				chemspider	8607088;	;ctx	c6150;	;formula	C27H39NO2
chebi:76251				1-O-alkyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-O-alkyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphoethanolamine zwitterion	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](CO[*])COP([O-])(=O)OCC[NH3+]	C25H43NO7PR	1-O-alkyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphoethanolamine		chebi:60520		formula	C25H43NO7PR
chebi:95566				LSM-6945		InChI=1S/C25H33N3O5S/c1-5-7-20-9-10-24-22(12-20)33-23(18(2)15-28(19(3)17-29)34(24,31)32)16-27(4)25(30)13-21-8-6-11-26-14-21/h5-12,14,18-19,23,29H,13,15-17H2,1-4H3/t18-,19+,23-/m0/s1	487.614	JSQMQZOUAVKGAV-YYDVJCTNSA-N	C25H33N3O5S	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)CC3=CN=CC=C3)C)[C@H](C)CO				lincs	LSM-6945;	;formula	C25H33N3O5S
chebi:58114				2-carboxylato-cis,cis-muconate(3-)		[O-]C(=O)\\C=C/C=C(C([O-])=O)C([O-])=O	C7H3O6	InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b3-1-	183.09510	2-carboxylato-cis,cis-muconate	SLUDRBHRUDRZJZ-IWQZZHSRSA-K	(3Z)-buta-1,3-diene-1,1,4-tricarboxylate	2-carboxylato-cis,cis-muconate trianion		chebi:27092		formula	C7H3O6
chebi:102939				(2R,3R,4R)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile		C22H26N2O3	InChI=1S/C22H26N2O3/c1-27-15-21(26)24-19(13-23)22(20(24)14-25)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,14-15H2,1H3/t19-,20-,22+/m0/s1	COCC(=O)N1[C@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C#CCC3CCCC3)CO	FOQJOAXBJHEYGA-JAXLGGSGSA-N	366.454				lincs	LSM-14285;	;formula	C22H26N2O3
chebi:58110				CDP-3,6-dideoxy-D-glucose(2-)		CDP-3,6-dideoxy-D-glucose	C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O	InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,7+,8-,9-,11-,12-,13-,14?/m1/s1	JHEDABDMLBOYRG-WRAWDCBKSA-L	cytidine 5'-[3-(3,6-dideoxy-D-ribo-hexopyranosyl) diphosphate]	CDP-3,6-dideoxy-D-glucose dianion	531.30230	C15H23N3O14P2				formula	C15H23N3O14P2
chebi:91239				8-(4-chlorophenylthio)-cGMP(1-)		InChI=1S/C16H15ClN5O7PS/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(28-14)5-27-30(25,26)29-11/h1-4,8,10-11,14,23H,5H2,(H,25,26)(H3,18,20,21,24)/p-1/t8-,10-,11-,14-/m1/s1	486.805	sodium 8-(4-chlorophenylthio)guanosine 3',5'-cyclic phosphate(1-)	ZDJHIEHUVPCEDK-IDTAVKCVSA-M	N1C(=NC2=C(N=C(N2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)[O-])SC=5C=CC(=CC5)Cl)C1=O)N	C16H14ClN5O7PS	8-(4-chlorophenylthio)-3',5'-cyclic GMP(1-)				reaxys	8175275;	;formula	C16H14ClN5O7PS
chebi:58232				D-glucose 1,6-bisphosphate(4-)		D-glucose 1,6-bisphosphate tetraanion	InChI=1S/C6H14O12P2/c7-1-4(18-20(14,15)16)6(10)5(9)3(8)2-17-19(11,12)13/h1,3-6,8-10H,2H2,(H2,11,12,13)(H2,14,15,16)/p-4/t3-,4+,5-,6-/m1/s1	[H]C(=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O	D-glucose 1,6-bisphosphate	D-glucose 1,6-bis(phosphate)	336.08390	C6H10O12P2	2,6-di-O-phosphonato-D-glucose	ZJHWKVNJCGZAFV-JGWLITMVSA-J				formula	C6H10O12P2
chebi:15887		chebi:20549	chebi:12111	chebi:41853	chebi:2037		5-aminopentanoic acid		5-Aminopentanoate	JJMDCOVWQOJGCB-UHFFFAOYSA-N	117.14638	NCCCCC(O)=O	C5H11NO2	5-Aminopentanoic acid	InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)	delta-aminovaleric acid	5-Aminovaleric acid	DANVA	delta-Amino-n-valeric acid	5-aminopentanoic acid	5-amino-n-valeric acid		chebi:35931	chebi:59758		cas	660-88-8;	;kegg	C00431;	;hmdb	HMDB03355;	;formula	C5H11NO2;	;gmelin	405633;	;lipid_maps_instance	LMFA01100040;	;beilstein	906833;	;metacyc	5-AMINOPENTANOATE;	;pmid	2823166	3004997	11991139	6408913	6031429	1268741	10930630	6436440	494814	4301045	15150230	4031870	1316620;	;reaxys	906833
chebi:63250				(Z)-2-hydroxy-3-aminoperacrylic acid		C\\C(C(=O)OO)=C\\N	(Z)-2-hydroxy-3-peroxyaminoacrylate	117.10330	DYYSAMFOJRGAMQ-IHWYPQMZSA-N	InChI=1S/C4H7NO3/c1-3(2-5)4(6)8-7/h2,7H,5H2,1H3/b3-2-	(Z)-2-hydroxy-3-aminoperacrylic acid	C4H7NO3	(2Z)-3-amino-2-methylprop-2-eneperoxoic acid		chebi:52094		pmid	20400551;	;formula	C4H7NO3
chebi:126813				(6R,7S,8S)-N-(2-fluorophenyl)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		437.464	JQIVWCFXIXDPKG-XJUOHMSHSA-N	COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4F	C24H24FN3O4	InChI=1S/C24H24FN3O4/c1-32-12-4-5-16-8-10-17(11-9-16)23-20-13-27(14-22(30)28(20)21(23)15-29)24(31)26-19-7-3-2-6-18(19)25/h2-3,6-11,20-21,23,29H,12-15H2,1H3,(H,26,31)/t20-,21+,23-/m0/s1				lincs	LSM-38376;	;formula	C24H24FN3O4
chebi:45269				5-methyl-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole		[H]O[C@@]1([H])[C@]([H])(O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H])n1c([H])nc2c([H])c(c([H])c([H])c12)C([H])([H])[H]	InChI=1S/C13H17N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(22-13)5-21-23(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11-,12-,13+/m1/s1	5-methyl-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole	344.25712	N1-(5'-PHOSPHO-ALPHA-RIBOSYL)-5-METHYLBENZIMIDAZOLE	C13H17N2O7P	HGUDFQQPANTQEU-LPWJVIDDSA-N				pdbechem	RMB;	;formula	C13H17N2O7P
chebi:81513				1,2,3,4,6,7,8-Heptachlorodibenzofuran		InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H	Clc1cc2c(oc3c(Cl)c(Cl)c(Cl)c(Cl)c23)c(Cl)c1Cl	409.30700	C12HCl7O	WDMKCPIVJOGHBF-UHFFFAOYSA-N	1,2,3,4,6,7,8-HpCDF	PCDF 131				cas	67562-39-4;	;kegg	C18111;	;formula	C12HCl7O
chebi:37821				hexa-1,5-diyne		YFIBSNDOVCWPBL-UHFFFAOYSA-N	Bipropargyl	HC#CCH2CH2C#CH	C#CCCC#C	1,5-Hexadiyne	Dipropargyl	hexa-1,5-diyne	78.11184	C6H6	InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H,5-6H2		chebi:33651	chebi:73477		cas	628-16-0;	;beilstein	505961;	;formula	C6H6
chebi:48498				thiophenol		Sc1ccccc1	mercaptobenzene	benzenethiol	C6H6S	phenyl mercaptan	110.17784	Phenylthiol	RMVRSNDYEFQCLF-UHFFFAOYSA-N	InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H		chebi:82711		wikipedia	Thiophenol;	;cas	108-98-5;	;hmdb	HMDB33746;	;formula	C6H6S;	;beilstein	506523;	;reaxys	506523;	;metacyc	CPD-8132;	;pmid	23961762	23902004
chebi:112207				2-(4-methyl-3H-thiazol-2-ylidene)-2-nitrosoacetonitrile		InChI=1S/C6H5N3OS/c1-4-3-11-6(8-4)5(2-7)9-10/h3,8H,1H3	167.190	C6H5N3OS	CC1=CSC(=C(C#N)N=O)N1	WNNIKWADLBFMOP-UHFFFAOYSA-N				lincs	LSM-23619;	;formula	C6H5N3OS
chebi:50606				2-hydroxy-3-oxobutyl phosphate		InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)	2-hydroxy-3-oxobutyl dihydrogen phosphate	CC(=O)C(O)COP(O)(O)=O	1-Deoxy-L-glycero-tetrulose 4-phosphate	OKYHYXLCTGGOLM-UHFFFAOYSA-N	2-Hydroxy-3-oxobutyl phosphate	3,4-Dihydroxy-2-butanone 4-phosphate	C4H9O6P	184.08442				beilstein	5929311;	;kegg	C15556;	;formula	C4H9O6P
chebi:42603				3-\{[(5-nitrofuran-2-yl)methylidene]amino\}-1,3-oxazol-2-one		C8H5N3O5	223.14240	InChI=1S/C8H5N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-5H/b9-5+	OEJYWOUVKXLNIN-WEVVVXLNSA-N	[O-][N+](=O)c1ccc(\\C=N\\n2ccoc2=O)o1	3-{[(5-nitro-2-furyl)methylene]amino}-1,3-oxazol-2(3H)-one				beilstein	753373;	;pdb	1OAY;	;formula	C8H5N3O5
chebi:130935				1-[[(2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-1-methyl-3-propylurea		371.517	DNZCAJZFONMYBT-QHAWAJNXSA-N	InChI=1S/C22H33N3O2/c1-3-13-23-22(27)25(2)14-19-21(20(15-26)24-19)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h7,9-12,19-21,24,26H,3-6,8,13-15H2,1-2H3,(H,23,27)/t19-,20+,21-/m1/s1	C22H33N3O2	CCCNC(=O)N(C)C[C@@H]1[C@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCCC3				lincs	LSM-42483;	;formula	C22H33N3O2
chebi:119561				N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridinecarboxamide		WYRLQFCCGHRJLO-TYPXCFOJSA-N	563.667	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)C4=CC=CC=N4)[C@H](C)CO	InChI=1S/C30H33N3O6S/c1-21-18-33(22(2)20-34)40(36,37)29-15-12-24(9-8-23-10-13-25(38-4)14-11-23)17-27(29)39-28(21)19-32(3)30(35)26-7-5-6-16-31-26/h5-7,10-17,21-22,28,34H,18-20H2,1-4H3/t21-,22+,28-/m0/s1	C30H33N3O6S		chebi:25529		lincs	LSM-31008;	;formula	C30H33N3O6S
chebi:84825				1-[(9Z)-octadecenyl]-2-hexadecanoyl-sn-glycero-3-phosphocholine		PC(O-18:1(9Z)/16:0)	C42H84NO7P	IQLHTKSHLGLPMG-HFWGUVFESA-N	746.09260	InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h20-21,41H,6-19,22-40H2,1-5H3/b21-20-/t41-/m1/s1	1-Oleyl-2-palmitoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCC\\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	PC(O-18:1/16:0)	(2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-en-1-yloxy]propyl 2-(trimethylammonio)ethyl phosphate		chebi:67076		hmdb	HMDB13426;	;formula	C42H84NO7P;	;lipid_maps_instance	LMGP01020152
chebi:126227				[(1S,2aR,8bR)-4-[(2-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone		C1CCC(C1)C(=O)N2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@H]2CO)C(=O)C5=CC=CC=C5F	408.466	CAEYGZMFCDCAEW-BHDDXSALSA-N	InChI=1S/C24H25FN2O3/c25-18-11-5-3-9-16(18)24(30)26-13-20-22(17-10-4-6-12-19(17)26)21(14-28)27(20)23(29)15-7-1-2-8-15/h3-6,9-12,15,20-22,28H,1-2,7-8,13-14H2/t20-,21+,22+/m0/s1	C24H25FN2O3				lincs	LSM-37794;	;formula	C24H25FN2O3
chebi:90861				calcipotriol hydrate		C27H40O3.H2O	Calcipotriol monohydrate	InChI=1S/C27H40O3.H2O/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2;/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3;1H2/b13-6+,19-7+,21-10-;/t17-,22-,23-,24+,25-,26+,27-;/m1./s1	C27H42O4	(1S,3R,5Z,7E,22E,24S)-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol hydrate	[C@@H]1(C[C@@H](C/C(/C1=C)=C/C=C\\2/[C@]3([C@](CCC2)([C@](CC3)([C@@H](/C=C/[C@@H](O)C4CC4)C)[H])C)[H])O)O.O	430.621	XBKHACNRWFKJNC-MANNPBRJSA-N	calcipotriene hydrate	calcipotriene monohydrate				kegg	D10198;	;formula	C27H42O4	C27H40O3.H2O;	;drugbank	DB02300;	;cas	147657-22-5;	;patent	US5763426	US7507865	ES2272198	EP0679154	WO9415912	US2008167505;	;pmid	24169587;	;reaxys	13602551
chebi:87254				2-[(9Z)-hexadecenoyl]glycerol		328.48670	InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-	2-Palmitoleoyl-glycerol	C19H36O4	MG(0:0/16:1(9Z)/0:0)	CXUXMSACCLYMBI-FPLPWBNLSA-N	1,3-dihydroxypropan-2-yl (9Z)-hexadec-9-enoate	CCCCCC\\C=C/CCCCCCCC(=O)OC(CO)CO		chebi:87253	chebi:17389		hmdb	HMDB11534;	;formula	C19H36O4
chebi:127299				1-[2-[4-[(8S,9S,10S)-10-(hydroxymethyl)-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]-1-cyclopentanol		446.585	XBLMBZLFERXHHT-CYXNTTPDSA-N	C27H34N4O2	C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)CC5=CN=CN=C5)O	InChI=1S/C27H34N4O2/c32-19-25-26(23-7-5-21(6-8-23)9-12-27(33)10-1-2-11-27)24-18-30(13-3-4-14-31(24)25)17-22-15-28-20-29-16-22/h5-8,15-16,20,24-26,32-33H,1-4,10-11,13-14,17-19H2/t24-,25-,26+/m1/s1				lincs	LSM-38859;	;formula	C27H34N4O2
chebi:62600				2-O-(alpha-D-glucopyranosyl)-3-O-phosphonato-D-glycerate(3-)		2-O-(alpha-D-glucosyl)-3-phospho-D-glycerate	2-O-(alpha-D-glucosyl)-3-O-phosphonato-D-glycerate	2-O-(alpha-D-glucopyranosyl)-3-O-phosphonato-D-glycerate	345.17400	2-O-(alpha-D-glucosyl)-3-phosphonato-D-glycerate	InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7-,9-/m1/s1	2-O-(alpha-D-glucopyranosyl)-3-phospho-D-glycerate	RJDBNSZFZDWPFL-CECBSOHTSA-K	2-O-(alpha-D-glucopyranosyl)-3-phospho-D-glycerate(3-)	(2R)-2-(alpha-D-glucopyranosyloxy)-3-(phosphonatooxy)propanoate	2-O-(alpha-D-glucopyranosyl)-3-phosphonato-D-glycerate(3-)	2-O-(alpha-D-glucopyranosyl)-3-O-phospho-D-glycerate	2-O-(alpha-D-glucopyranosyl)-3-phosphonato-D-glycerate	C9H14O12P	OC[C@H]1O[C@H](O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O		chebi:63551	chebi:35757		pmid	16428406	18221489;	;formula	C9H14O12P
chebi:116328				N-(1H-indol-3-ylmethyl)cyclohexanamine		228.333	C1CCC(CC1)NCC2=CNC3=CC=CC=C32	C15H20N2	InChI=1S/C15H20N2/c1-2-6-13(7-3-1)16-10-12-11-17-15-9-5-4-8-14(12)15/h4-5,8-9,11,13,16-17H,1-3,6-7,10H2	MAMUGDCJLAKCPT-UHFFFAOYSA-N				lincs	LSM-27782;	;formula	C15H20N2
chebi:114159				N-[[(2S,3R)-8-(3-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclobutanecarboxamide		469.549	BTFHKXNDUYKHCV-SAHWJRBASA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@@H]1CN(C)C(=O)C4CCC4)[C@@H](C)CO	C26H32FN3O4	InChI=1S/C26H32FN3O4/c1-16-13-30(17(2)15-31)26(33)22-11-20(19-8-5-9-21(27)10-19)12-28-24(22)34-23(16)14-29(3)25(32)18-6-4-7-18/h5,8-12,16-18,23,31H,4,6-7,13-15H2,1-3H3/t16-,17+,23-/m1/s1				lincs	LSM-25590;	;formula	C26H32FN3O4
chebi:104531				N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C24H37N3O5/c1-16-13-26(3)17(2)15-32-21-12-19(25-23(28)18-8-10-31-11-9-18)6-7-20(21)24(29)27(4)14-22(16)30-5/h6-7,12,16-18,22H,8-11,13-15H2,1-5H3,(H,25,28)/t16-,17+,22+/m0/s1	C24H37N3O5	TVGROYRLGTWDMS-GSHUGGBRSA-N	447.569		chebi:24995		lincs	LSM-15895;	;formula	C24H37N3O5
chebi:71330				(Z)-dehydrocyclopeptine		FYVKHLSOIIPVEH-PTNGSMBKSA-N	(3Z)-3-benzylidene-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione	InChI=1S/C17H14N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-11H,1H3,(H,18,20)/b15-11-	(Z)-3,10-dehydrocyclopeptine	C17H14N2O2	278.30530	CN1C(=O)c2ccccc2NC(=O)\\C1=C\\c1ccccc1		chebi:71322		reaxys	754106;	;formula	C17H14N2O2
chebi:92577				1,3-dihydroxy-6-methoxy-8-methyl-9-xanthenone		CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)OC	RFENQGQGMLPVJM-UHFFFAOYSA-N	InChI=1S/C15H12O5/c1-7-3-9(19-2)6-12-13(7)15(18)14-10(17)4-8(16)5-11(14)20-12/h3-6,16-17H,1-2H3	C15H12O5	272.253		chebi:51149		lincs	LSM-2724;	;formula	C15H12O5
chebi:88505				PS(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z))		PS(18:3/20:3)	Phosphatidylserine(18:3n3/20:3n6)	Phosphatidylserine(38:6)	[H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(=O)O)(C(O)=O)N	PSer(18:3w3/20:3w6)	PS(18:3w3/20:3w6)	Phosphatidylserine(18:3/20:3)	PSer(18:3/20:3)	808.035	InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24,40-41H,3-5,7,9-10,15-16,20,23,25-39,45H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,13-11-,14-12-,19-17-,21-18-,24-22-/t40-,41+/m1/s1	C44H74NO10P	PSer(38:6)	BTLPXUBRNVYZGB-BOQOQJINSA-N	1-alpha-Linolenoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoserine	PS(18:3n3/20:3n6)	PS(38:6)	1-a-Linolenoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoserine	Phosphatidylserine(18:3w3/20:3w6)	(2S)-2-amino-3-({hydroxy[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphoryl}oxy)propanoic acid	PSer(18:3n3/20:3n6)		chebi:18303		hmdb	HMDB12415;	;pmid	20671299;	;formula	C44H74NO10P
chebi:124283				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-1-methyl-4-imidazolesulfonamide		C20H29N5O5S	InChI=1S/C20H29N5O5S/c1-13-9-25(14(2)11-26)20(27)16-7-15(5-6-17(16)30-18(13)8-21-3)23-31(28,29)19-10-24(4)12-22-19/h5-7,10,12-14,18,21,23,26H,8-9,11H2,1-4H3/t13-,14-,18+/m1/s1	GRHNBKJIURRPED-LBTNJELSSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CNC)[C@H](C)CO	451.542		chebi:35358		lincs	LSM-35725;	;formula	C20H29N5O5S
chebi:94436				2-[2-(1-hydroxybutan-2-ylamino)ethylamino]-1-butanol		C10H24N2O2	InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3	204.310	CCC(CO)NCCNC(CC)CO	AEUTYOVWOVBAKS-UHFFFAOYSA-N		chebi:22478		lincs	LSM-5137;	;formula	C10H24N2O2
chebi:77192				alpha-L-Fucp-(1->3)-[4d-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-OMe		C21H37NO14	4''-deoxy Le(x)OMe	methyl 4-deoxy-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminide	4d-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-OMe	InChI=1S/C21H37NO14/c1-7-13(27)15(29)16(30)21(32-7)36-18-12(22-8(2)25)19(31-3)34-11(6-24)17(18)35-20-14(28)10(26)4-9(5-23)33-20/h7,9-21,23-24,26-30H,4-6H2,1-3H3,(H,22,25)/t7-,9-,10-,11+,12+,13+,14+,15+,16-,17+,18+,19+,20-,21-/m0/s1	alpha-L-Fuc-(1->3)-[4d-beta-D-Gal-(1->4)]-beta-D-GlcNAc-OMe	PUSKFJYWJYCNJL-XBGVEFJSSA-N	methyl 4-deoxy-beta-D-xylo-hexopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranoside	4d-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-OMe	527.51680	CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O	methyl 6-deoxy-alpha-L-galactopyranosyl-(1->3)-[4-deoxy-beta-D-xylo-hexopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranoside	methyl 4-deoxy-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucoside				pmid	24059473	17608422;	;formula	C21H37NO14;	;reaxys	11099158
chebi:81563				18(R)-HEPE		18-HEPE	C20H30O3	318.451	C(\\CCCC(O)=O)=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\[C@@H](CC)O	18R-Hydroxy-5Z,8Z,11Z,14Z,16E-eicosapentaenoic acid	(5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosapentaenoic acid	18(R)-Hydroxyeicosa-5Z,8Z,11E,14Z,16E-pentaenoic acid	LRWYBGFSVUBWMO-UAAZXLHOSA-N	InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+/t19-/m1/s1	18R-HEPE		chebi:72802		kegg	C18177;	;hmdb	HMDB12611;	;formula	C20H30O3;	;lipid_maps_instance	LMFA03070025;	;metacyc	CPD66-68;	;pmid	11034610	20671299;	;reaxys	21591942
chebi:93008				2-(2,3-dihydroindol-1-yl)-N-(phenylmethyl)-4-quinazolinamine		InChI=1S/C23H20N4/c1-2-8-17(9-3-1)16-24-22-19-11-5-6-12-20(19)25-23(26-22)27-15-14-18-10-4-7-13-21(18)27/h1-13H,14-16H2,(H,24,25,26)	352.433	RYHBTLBXXBAGPS-UHFFFAOYSA-N	C23H20N4	C1CN(C2=CC=CC=C21)C3=NC4=CC=CC=C4C(=N3)NCC5=CC=CC=C5				lincs	LSM-3279;	;formula	C23H20N4
chebi:75586		chebi:84954		1,2-hexadecanediol		CCCCCCCCCCCCCCC(O)CO	258.44000	InChI=1S/C16H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h16-18H,2-15H2,1H3	BTOOAFQCTJZDRC-UHFFFAOYSA-N	1,2-hexadecanediol	cetyl glycol	1,2-hexadecyl diol	1,2-palmityl diol	C16H34O2	hexadecan-1,2-diol	hexadecane-1,2-diol				cas	6920-24-7;	;pmid	11553139;	;formula	C16H34O2;	;reaxys	1722206
chebi:57608				CDP-ribitol(2-)		C14H23N3O15P2	DPJKHFICSGCNIR-HRENORGGSA-L	535.292	CDP-ribitol	InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-2/t6-,7+,8+,10-,11+,12+,13+/m0/s1	C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@H]([C@H]([C@H](CO)O)O)O)(=O)[O-])(=O)[O-]				metacyc	CPD-1111;	;formula	C14H23N3O15P2
chebi:52328				3-oxodocosanoyl-CoA		InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-30,32,36-38,42,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t32-,36-,37-,38+,42-/m1/s1	3-oxobehenoyl-CoA	3-keto-C22-CoA	1104.08600	RKCOGGUHKPTOQJ-GNSUAQHMSA-N	CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C43H76N7O18P3S	3-oxodocosanoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxodocosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}	3-oxobehenoyl-coenzyme A	3-ketodocosanoyl-coenzyme A	3-ketobehenoyl-CoA	3-ketodocosanoyl-CoA		chebi:15489	chebi:33184	chebi:85348		formula	C43H76N7O18P3S
chebi:90880				(1+)		1-[(5-chloro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]pyrrolidin-2-iminium	tipiracil cation	C9H12ClN4O2	243.670	C1(=C(C(NC(N1)=O)=O)Cl)CN2C(CCC2)=[NH2+]	QQHMKNYGKVVGCZ-UHFFFAOYSA-O	InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)/p+1				formula	C9H12ClN4O2
chebi:74385				phosphatidylinositol 48:0(1-)		C57H111O13P	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	PI(48:0)	PI 48:0	1034.7761779	phosphatidylinositol(48:0)		chebi:57880		formula	C57H111O13P
chebi:37626				aldehydo-L-glucose		aldehydo-L-glucose	180.15588	InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m1/s1	C6H12O6	[H]C(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal	aldehydo-L-gluco-hexose	GZCGUPFRVQAUEE-VANKVMQKSA-N		chebi:37663	chebi:37624		cas	921-60-8;	;beilstein	1724626;	;formula	C6H12O6
chebi:7732				Ohioensin-A		Ohioensin-A	InChI=1S/C23H16O5/c24-10-5-6-12-14(7-10)23-20-13(11-3-1-2-4-18(11)28-23)8-15(25)21-17(27)9-16(26)19(12)22(20)21/h1-7,9,13,20,23-24,26-27H,8H2/t13-,20+,23+/m1/s1	372.371	DBGJQYIYUBGFLT-GQIHDASDSA-N	C23H16O5	Oc1ccc-2c(c1)[C@@H]1Oc3ccccc3[C@H]3CC(=O)c4c(O)cc(O)c-2c4[C@@H]13				cas	121353-47-7;	;kegg	C09956;	;knapsack	C00003009;	;formula	C23H16O5
chebi:91806				2-amino-3-(5-tert-butyl-3-oxo-4-isoxazolyl)propanoic acid		PIXJURSCCVBKRF-UHFFFAOYSA-N	228.245	InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)	C10H16N2O4	CC(C)(C)C1=C(C(=O)NO1)CC(C(=O)O)N		chebi:33704		lincs	LSM-1708;	;formula	C10H16N2O4
chebi:100871				N-[3-(dimethylamino)propyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]acetamide		427.560	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCCCN(C)C	InChI=1S/C20H33N3O5S/c1-15-5-8-17(9-6-15)29(26,27)22-18-10-7-16(28-19(18)14-24)13-20(25)21-11-4-12-23(2)3/h5-6,8-9,16,18-19,22,24H,4,7,10-14H2,1-3H3,(H,21,25)/t16-,18+,19+/m0/s1	ZAZOOTZCNDNOOW-QXAKKESOSA-N	C20H33N3O5S				lincs	LSM-12245;	;formula	C20H33N3O5S
chebi:123282				2-benzoylimino-1-(2-furanylmethyl)-10-methyl-5-oxo-3-dipyrido[3,4-c:1',2'-f]pyrimidinecarboxylic acid ethyl ester		C27H22N4O5	482.488	BJNFTLNVRZKOSQ-UHFFFAOYSA-N	InChI=1S/C27H22N4O5/c1-3-35-27(34)21-15-20-23(28-22-17(2)9-7-13-30(22)26(20)33)31(16-19-12-8-14-36-19)24(21)29-25(32)18-10-5-4-6-11-18/h4-15H,3,16H2,1-2H3	CCOC(=O)C1=CC2=C(N=C3C(=CC=CN3C2=O)C)N(C1=NC(=O)C4=CC=CC=C4)CC5=CC=CO5				lincs	LSM-34724;	;formula	C27H22N4O5
chebi:82266				Sesamex		WABPPBHOPMUJHV-UHFFFAOYSA-N	InChI=1S/C15H22O6/c1-3-16-6-7-17-8-9-18-12(2)21-13-4-5-14-15(10-13)20-11-19-14/h4-5,10,12H,3,6-9,11H2,1-2H3	C15H22O6	298.33160	CCOCCOCCOC(C)Oc1ccc2OCOc2c1				cas	51-14-9;	;kegg	C19146;	;formula	C15H22O6
chebi:114087				N-[[(2R,3S)-8-(3-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclobutanecarboxamide		469.549	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@H]1CN(C)C(=O)C4CCC4)[C@@H](C)CO	BTFHKXNDUYKHCV-QQMNAOGKSA-N	C26H32FN3O4	InChI=1S/C26H32FN3O4/c1-16-13-30(17(2)15-31)26(33)22-11-20(19-8-5-9-21(27)10-19)12-28-24(22)34-23(16)14-29(3)25(32)18-6-4-7-18/h5,8-12,16-18,23,31H,4,6-7,13-15H2,1-3H3/t16-,17-,23-/m0/s1				lincs	LSM-25519;	;formula	C26H32FN3O4
chebi:110768				(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxopropylamino)-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		462.583	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)NC(C)C)C	MRVBJXLMKDIORH-FVJLSDCUSA-N	InChI=1S/C24H38N4O5/c1-8-22(29)26-18-9-10-20-19(11-18)23(30)27(6)13-21(32-7)16(4)12-28(17(5)14-33-20)24(31)25-15(2)3/h9-11,15-17,21H,8,12-14H2,1-7H3,(H,25,31)(H,26,29)/t16-,17+,21-/m0/s1	C24H38N4O5		chebi:24995		lincs	LSM-22212;	;formula	C24H38N4O5
chebi:124156				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	C30H35N3O7S	YPROYXXRHQGNKF-GVNDJSPXSA-N	581.682	InChI=1S/C30H35N3O7S/c1-20-15-33(21(2)18-34)30(35)25-14-23(31-41(36,37)24-7-5-4-6-8-24)10-12-26(25)40-29(20)17-32(3)16-22-9-11-27-28(13-22)39-19-38-27/h4-14,20-21,29,31,34H,15-19H2,1-3H3/t20-,21-,29-/m1/s1		chebi:35358		lincs	LSM-35598;	;formula	C30H35N3O7S
chebi:132251				(+)-DCA-CL		C20H18O7	(+)-dehydrodiconiferyl acid aldehyde	InChI=1S/C20H18O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-10,14,19,22H,1-2H3,(H,23,24)/b6-3+/t14-,19+/m0/s1	WJCNWNKOLJMKJE-ZMOFONSMSA-N	C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2C=O)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O	(2E)-3-[(2S,3S)-3-formyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid	370.353		chebi:17478	chebi:25235	chebi:79020		pmid	26362985;	;formula	C20H18O7;	;metacyc	CPD-18964
chebi:67592				isoceanothic acid		InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)/t17-,18+,19-,20-,21+,22-,23+,27+,28+,29-,30-/m0/s1	(1S,2R,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)-2-hydroxy-3,3,5a,5b,12b-pentamethyl-10-(prop-1-en-2-yl)octadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acid	WLCHQSHZHFLMJH-OHVPXIODSA-N	CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)[C@@H](CC[C@@]34C)C(C)(C)[C@H](O)[C@H]5C(O)=O)[C@@H]12)C(O)=O	C30H46O5	486.68320		chebi:35692	chebi:36835		reaxys	2713499;	;formula	C30H46O5;	;pmid	21428418
chebi:80450				3-Hydroxy-OPC8-CoA		PDDHCVXPABQISO-PTAVJDKESA-N	1059.94700	C39H64N7O19P3S	InChI=1S/C39H64N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-26,28,32-34,38,47,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/b7-5-/t24-,25?,26-,28+,32+,33+,34?,38+/m0/s1	CC\\C=C/C[C@H]1[C@@H](CCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O				kegg	C16329;	;formula	C39H64N7O19P3S
chebi:121093				1-[(2-chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea		C1=CC=C(C=C1)CCNC(=S)NN=CC2=CC=CC=C2Cl	C16H16ClN3S	InChI=1S/C16H16ClN3S/c17-15-9-5-4-8-14(15)12-19-20-16(21)18-11-10-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H2,18,20,21)	317.838	QUKYFVRLDWWACA-UHFFFAOYSA-N				lincs	LSM-32536;	;formula	C16H16ClN3S
chebi:132528				1-O-(Z)-alk-1-enyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		270.050	C8H15O8PR	O(P(=O)(OC[C@H](CO)O)[O-])C[C@H](O)CO/C=C\\*		chebi:132534		formula	C8H15O8PR
chebi:18488				(-)-jasmonyl-(S)-isoleucine		(-)-jasmonyl-(S)-isoleucine		chebi:24936		formula	
chebi:67207				pseudoionone		6,10-Dimethyl-3,5,9-undecatrien-2-one	Citrylideneacetone	CC(=O)\\C=C\\C=C(/C)CCC=C(C)C	2,6-Dimethylundeca-2,6,8-triene-10-one	JXJIQCXXJGRKRJ-KOOBJXAQSA-N	192.29730	InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+	6,10-Dimethyl-3,5,9-undecatriene-2-one	(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one	C13H20O		chebi:26872		cas	141-10-6;	;patent	WO2012022562	WO03047747	EP0509925	CN101333154	EP2409961	WO2006029737	WO2004007413;	;pmid	15584954	16563447	16010322	19120446;	;formula	C13H20O;	;reaxys	1722925
chebi:124109				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C32H38N4O6	574.669	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	InChI=1S/C32H38N4O6/c1-21-18-36(22(2)20-37)31(39)27-17-25(33-30(38)16-23-8-6-5-7-9-23)12-15-28(27)42-29(21)19-35(3)32(40)34-24-10-13-26(41-4)14-11-24/h5-15,17,21-22,29,37H,16,18-20H2,1-4H3,(H,33,38)(H,34,40)/t21-,22-,29+/m1/s1	RAQZTOHDQBTNNL-QLVXXPONSA-N				lincs	LSM-35551;	;formula	C32H38N4O6
chebi:109597				1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1-piperidinyl)methyl]-N-[(4-propan-2-yloxyphenyl)methylideneamino]-4-triazolecarboxamide		InChI=1S/C22H29N9O3/c1-14(2)33-17-6-4-16(5-7-17)12-24-26-22(32)19-18(13-30-10-8-15(3)9-11-30)31(29-25-19)21-20(23)27-34-28-21/h4-7,12,14-15H,8-11,13H2,1-3H3,(H2,23,27)(H,26,32)	PSCYMHJAJFMXMI-UHFFFAOYSA-N	C22H29N9O3	467.525	CC1CCN(CC1)CC2=C(N=NN2C3=NON=C3N)C(=O)NN=CC4=CC=C(C=C4)OC(C)C		chebi:35618		lincs	LSM-21025;	;formula	C22H29N9O3
chebi:94293				LSM-4922		C[C@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@H](C3[C@@H]2OC(=O)C3=C)OC(=O)C(=CCO)COC(=O)C(=CCO)C	474.501	VUJFFBGJRUFEKJ-YVBAHESWSA-N	InChI=1S/C25H30O9/c1-12(5-7-26)23(29)32-11-16(6-8-27)25(31)33-19-9-13(2)17-10-18(28)14(3)20(17)22-21(19)15(4)24(30)34-22/h5-6,14,17,19-22,26-27H,2,4,7-11H2,1,3H3/t14-,17+,19-,20+,21?,22-/m1/s1	C25H30O9		chebi:37667		lincs	LSM-4922;	;formula	C25H30O9
chebi:96883				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)N=N2)[C@@H](C)CO	InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)8-5-9-31-13-21(28-29-31)16-35-22(17)14-30(3)12-19-6-4-7-20(10-19)24(25,26)27/h4,6-7,10,13,17-18,22,33H,5,8-9,11-12,14-16H2,1-3H3/t17-,18-,22-/m0/s1	C24H34F3N5O3	497.555	KWAFQNIHTBJTFB-SPEDKVCISA-N		chebi:24995		lincs	LSM-8262;	;formula	C24H34F3N5O3
chebi:49039				3-dehydro-L-gulonic acid 6-phosphate		InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,5,7-8,10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3+,5-/m0/s1	3-dehydro-L-gulonic acid 6-phosphate	3-Dehydro-L-gulonate 6-phosphate	O[C@@H](COP(O)(O)=O)[C@@H](O)C(=O)[C@H](O)C(O)=O	BDUIIKXSXFDPEC-LWKDLAHASA-N	L-xylo-hex-3-ulosonic acid 6-(dihydrogen phosphate)	274.11930	C6H11O10P	6-O-phosphono-L-xylo-hex-3-ulosonic acid				kegg	C14899;	;formula	C6H11O10P
chebi:111634				N-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-1-methyl-4-imidazolesulfonamide		505.632	C24H35N5O5S	KTPUHGRRTQXBGV-PNLZDCPESA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO	InChI=1S/C24H35N5O5S/c1-16-10-29(17(2)14-30)24(31)20-9-19(26-35(32,33)23-13-28(4)15-25-23)7-8-21(20)34-22(16)12-27(3)11-18-5-6-18/h7-9,13,15-18,22,26,30H,5-6,10-12,14H2,1-4H3/t16-,17-,22+/m0/s1		chebi:35358		lincs	LSM-23048;	;formula	C24H35N5O5S
chebi:16216		chebi:19412	chebi:972	chebi:11472	chebi:11475		3-(acetamidomethylidene)-2-(hydroxymethyl)succinic acid		2-(Acetamidomethylene)-3-(hydroxymethyl)succinate	InChI=1S/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)	2-(Hydroxymethyl)-3-(acetamidomethylene)succinate	BHXUWJPOOLFBAP-UHFFFAOYSA-N	C8H11NO6	217.17608	2-(acetamidomethylidene)-3-(hydroxymethyl)butanedioic acid	CC(=O)NC=C(C(CO)C(O)=O)C(O)=O		chebi:35692	chebi:61355	chebi:15734		kegg	C04690;	;formula	C8H11NO6
chebi:109184				1-(4-bromophenyl)-3-[2-(2-methoxyphenoxy)ethyl]urea		365.222	C16H17BrN2O3	InChI=1S/C16H17BrN2O3/c1-21-14-4-2-3-5-15(14)22-11-10-18-16(20)19-13-8-6-12(17)7-9-13/h2-9H,10-11H2,1H3,(H2,18,19,20)	AZKDKZLGMHOLSR-UHFFFAOYSA-N	COC1=CC=CC=C1OCCNC(=O)NC2=CC=C(C=C2)Br				lincs	LSM-20581;	;formula	C16H17BrN2O3
chebi:60457				reduced cardiolipin		hydrocardiolipin	reduced cardiolipins	CLred		chebi:28494		pmid	21389252	17150088	9294215	11181467
chebi:79652				3-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)cyclopentanone		InChI=1S/C15H18O2/c16-14-5-3-11-7-10(1-2-12(11)8-14)13-4-6-15(17)9-13/h3,5,8,10,13,16H,1-2,4,6-7,9H2	230.30220	FHYIFXKLWBYONC-UHFFFAOYSA-N	Oc1ccc2CC(CCc2c1)C1CCC(=O)C1	C15H18O2				kegg	C15134;	;formula	C15H18O2
chebi:66036				(2S)-2'-hydroxy-7,8,3',4',5'-pentamethoxyflavan		376.40040	InChI=1S/C20H24O7/c1-22-14-9-7-11-6-8-13(27-17(11)18(14)24-3)12-10-15(23-2)19(25-4)20(26-5)16(12)21/h7,9-10,13,21H,6,8H2,1-5H3/t13-/m0/s1	C20H24O7	WULREJCBPYVGCY-ZDUSSCGKSA-N	COc1ccc2CC[C@H](Oc2c1OC)c1cc(OC)c(OC)c(OC)c1O	6-[(2S)-7,8-dimethoxy-3,4-dihydro-2H-chromen-2-yl]-2,3,4-trimethoxyphenol		chebi:72585		pmid	2045815;	;formula	C20H24O7
chebi:113558				1H-quinazolin-4-one		InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)	C1=CC=C2C(=C1)C(=O)N=CN2	QMNUDYFKZYBWQX-UHFFFAOYSA-N	146.146	C8H6N2O				lincs	LSM-24987;	;formula	C8H6N2O
chebi:100519				LSM-11893		C29H34N4O3S	518.672	InChI=1S/C29H34N4O3S/c1-5-7-20-8-6-9-22(16-20)27-26-23(19-33(25(26)12-15-34)37(36)29(2,3)4)17-24(32-27)28(35)31-18-21-10-13-30-14-11-21/h5-11,13-14,16-17,25,34H,12,15,18-19H2,1-4H3,(H,31,35)/t25-,37-/m0/s1	DWWWKKNSQALGRT-RSUXDYMJSA-N	CC=CC1=CC=CC(=C1)C2=C3[C@@H](N(CC3=CC(=N2)C(=O)NCC4=CC=NC=C4)[S@@](=O)C(C)(C)C)CCO				lincs	LSM-11893;	;formula	C29H34N4O3S
chebi:76049				citric acid-d4		[2H]C([2H])(C(O)=O)C(O)(C(O)=O)C([2H])([2H])C(O)=O	C6H8O7	KRKNYBCHXYNGOX-LNLMKGTHSA-N	InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i1D2,2D2	2-hydroxy((2)H4)propane-1,2,3-tricarboxylic acid	196.14820		chebi:27093	chebi:26878		formula	C6H8O7
chebi:107489				3-(2-phenoxyethyl)-1H-benzimidazole-2-thione		C1=CC=C(C=C1)OCCN2C3=CC=CC=C3NC2=S	UOSKQLWSSCRNCT-UHFFFAOYSA-N	C15H14N2OS	InChI=1S/C15H14N2OS/c19-15-16-13-8-4-5-9-14(13)17(15)10-11-18-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,19)	270.351				lincs	LSM-18844;	;formula	C15H14N2OS
chebi:105537				2-(1,3-benzodioxol-5-ylmethylthio)-5-(2-furanyl)-3-prop-2-enyl-4-thieno[2,3-d]pyrimidinone		424.496	OCKZFOSIMJBLQD-UHFFFAOYSA-N	C21H16N2O4S2	InChI=1S/C21H16N2O4S2/c1-2-7-23-20(24)18-14(15-4-3-8-25-15)11-28-19(18)22-21(23)29-10-13-5-6-16-17(9-13)27-12-26-16/h2-6,8-9,11H,1,7,10,12H2	C=CCN1C(=O)C2=C(N=C1SCC3=CC4=C(C=C3)OCO4)SC=C2C5=CC=CO5				lincs	LSM-16900;	;formula	C21H16N2O4S2
chebi:105355				3-(4-chlorophenyl)-4-[(3,5-dimethyl-1-phenyl-4-pyrazolyl)methylideneamino]-1H-1,2,4-triazole-5-thione		LWSYTJWXSMGIKM-UHFFFAOYSA-N	C20H17ClN6S	CC1=C(C(=NN1C2=CC=CC=C2)C)C=NN3C(=NNC3=S)C4=CC=C(C=C4)Cl	408.909	InChI=1S/C20H17ClN6S/c1-13-18(14(2)26(25-13)17-6-4-3-5-7-17)12-22-27-19(23-24-20(27)28)15-8-10-16(21)11-9-15/h3-12H,1-2H3,(H,24,28)				lincs	LSM-16718;	;formula	C20H17ClN6S
chebi:124723				1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C25H31F3N4O6S	FXGMTXOCFPDCBH-MCFFVMPBSA-N	InChI=1S/C25H31F3N4O6S/c1-15-12-32(16(2)14-33)23(34)20-11-19(30-39(4,36)37)9-10-21(20)38-22(15)13-31(3)24(35)29-18-7-5-17(6-8-18)25(26,27)28/h5-11,15-16,22,30,33H,12-14H2,1-4H3,(H,29,35)/t15-,16-,22+/m1/s1	572.599	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO		chebi:35358		lincs	LSM-36165;	;formula	C25H31F3N4O6S
chebi:111129				1-cyclohexyl-3-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C30H50N4O5	546.743	VUABGABXFJSUSX-JTNFPWQOSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C	InChI=1S/C30H50N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h14-15,17,21-24,28,35H,6-13,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22+,23-,28-/m1/s1		chebi:24995		lincs	LSM-22572;	;formula	C30H50N4O5
chebi:43717				6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one		6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE	447.534	447.53304	CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C	InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)	AHJRHEGDXFFMBM-UHFFFAOYSA-N	C24H29N7O2				lincs	LSM-1071;	;pdbechem	LQQ;	;formula	C24H29N7O2
chebi:133608				1-methylhistidine zwitterion		169.181	[O-]C(=O)C([NH3+])CC=1N=CN(C1)C	C7H11N3O2	2-azaniumyl-3-(1-methyl-1H-imidazol-4-yl)propanoate	InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)	BRMWTNUJHUMWMS-UHFFFAOYSA-N		chebi:78608		formula	C7H11N3O2
chebi:104674				N-[(3S,9S,10R)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C35H52N4O6	ZMTJRORPEDZKCY-BESNRVDSSA-N	InChI=1S/C35H52N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-34(42)28-14-8-7-9-15-28)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)33(41)16-12-19-37(4)5/h7-9,14-15,17-18,21,25-27,32,40H,10-13,16,19-20,22-24H2,1-6H3,(H,36,42)/t25-,26-,27+,32-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	624.812		chebi:24995		lincs	LSM-16037;	;formula	C35H52N4O6
chebi:114724				4-[[(2-methyl-1,3-benzothiazol-6-yl)-oxomethyl]amino]benzoic acid methyl ester		InChI=1S/C17H14N2O3S/c1-10-18-14-8-5-12(9-15(14)23-10)16(20)19-13-6-3-11(4-7-13)17(21)22-2/h3-9H,1-2H3,(H,19,20)	C17H14N2O3S	CC1=NC2=C(S1)C=C(C=C2)C(=O)NC3=CC=C(C=C3)C(=O)OC	326.371	ZZEFQWDTFDCEEU-UHFFFAOYSA-N				lincs	LSM-26186;	;formula	C17H14N2O3S
chebi:119659				LSM-31105		InChI=1S/C31H33N3O6/c1-20-16-34(21(2)18-35)31(37)25-13-23(10-9-22-7-5-4-6-8-22)15-32-29(25)40-28(20)17-33(3)30(36)24-11-12-26-27(14-24)39-19-38-26/h4-15,20-21,28,35H,16-19H2,1-3H3/t20-,21+,28+/m0/s1	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC4=C(C=C3)OCO4)C=CC5=CC=CC=C5)[C@H](C)CO	C31H33N3O6	543.611	LVQXARYEWHFWNX-BALWLHIASA-N				lincs	LSM-31105;	;formula	C31H33N3O6
chebi:96603				N-[[(2S,3S)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		XXZIILLLBOPLBY-PABYOWBDSA-N	InChI=1S/C26H32N4O5/c1-17-14-30(18(2)16-31)26(34)22-11-21(6-5-19(3)32)13-28-25(22)35-23(17)15-29(4)24(33)12-20-7-9-27-10-8-20/h7-11,13,17-19,23,31-32H,12,14-16H2,1-4H3/t17-,18-,19+,23+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)C(=O)CC3=CC=NC=C3)[C@@H](C)CO	480.557	C26H32N4O5		chebi:35618		lincs	LSM-7982;	;formula	C26H32N4O5
chebi:75453				2-lauroylglycerol		2-monododecanoylglycerol	2-Hydroxy-1-(hydroxymethyl)ethyl laurate	274.39630	Glyceryl 2-laurate	C15H30O4	2-dodecanoylglycerol	1,3-dihydroxypropan-2-yl dodecanoate	glycerine monolaurate	InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-14(12-16)13-17/h14,16-17H,2-13H2,1H3	MG (0:0/12:0/0:0)	CCCCCCCCCCCC(=O)OC(CO)CO	ZUCMOZYYSZYRRM-UHFFFAOYSA-N		chebi:87659	chebi:17389		cas	1678-45-1;	;reaxys	1788230;	;formula	C15H30O4
chebi:117404				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		C19H26N2O6	InChI=1S/C19H26N2O6/c1-21(2)18(24)8-12-7-14-13-6-11(20-17(23)10-25-3)4-5-15(13)27-19(14)16(9-22)26-12/h4-6,12,14,16,19,22H,7-10H2,1-3H3,(H,20,23)/t12-,14-,16-,19+/m0/s1	378.420	YUNRHRZDARIPJN-BCRCDCHUSA-N	CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)COC				lincs	LSM-28853;	;formula	C19H26N2O6
chebi:95819				(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)CC4CCOCC4)[C@H](C)CO	InChI=1S/C28H39N3O5/c1-19-15-31(20(2)18-32)28(33)24-13-22(23-7-5-6-8-25(23)34-4)14-29-27(24)36-26(19)17-30(3)16-21-9-11-35-12-10-21/h5-8,13-14,19-21,26,32H,9-12,15-18H2,1-4H3/t19-,20-,26+/m1/s1	BVGZNQUUZDWJPB-KYTVRQNUSA-N	C28H39N3O5	497.627				lincs	LSM-7198;	;formula	C28H39N3O5
chebi:82147				Prothoate		QTXHFDHVLBDJIO-UHFFFAOYSA-N	C9H20NO3PS2	285.36400	CCOP(=S)(OCC)SCC(=O)NC(C)C	InChI=1S/C9H20NO3PS2/c1-5-12-14(15,13-6-2)16-7-9(11)10-8(3)4/h8H,5-7H2,1-4H3,(H,10,11)				cas	2275-18-5;	;kegg	C19014;	;formula	C9H20NO3PS2
chebi:71348				beta-D-GlcpNAc-(1->3)-beta-D-Galp		GlcNAcb1-3Galb	C14H25NO11	beta-D-GlcNAc-(1->3)-beta-D-Gal	3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-beta-D-galactopyranose	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	IXWNIYCPCRHGAE-FUMFZKGCSA-N	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O	InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9+,10-,11-,12+,13-,14+/m1/s1	N-acetyl-beta-D-glucocosaminyl-(1->3)-beta-D-galactose	383.34840	GlcNAcbeta1-3Galbeta				reaxys	1665632;	;formula	C14H25NO11;	;pmid	19443021	25568069
chebi:117719				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	589.746	InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h6-8,12-15,17,21-23,28,34H,9-11,16,18-20H2,1-5H3,(H,31,35)/t21-,22-,23+,28-/m0/s1	XHZKQAVNDGMQPU-QKFCCHLXSA-N	C30H43N3O7S		chebi:24995		lincs	LSM-29168;	;formula	C30H43N3O7S
chebi:55506				oxacephem		CC1=C(N2C(OC1)C([*])([*])C2=O)C(O)=O	oxacephems	oxacephalosporins	181.14550	C5NO4R3	oxacephalosporin		chebi:27933		formula	C5NO4R3
chebi:58359				L-glutamine zwitterion		ZDXPYRJPNDTMRX-VKHMYHEASA-N	146.14450	NC(=O)CC[C@H]([NH3+])C([O-])=O	C5H10N2O3	L-glutamine	(2S)-5-amino-2-ammonio-5-oxopentanoate	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1	(2S)-5-amino-2-azaniumyl-5-oxopentanoate		chebi:62031		metacyc	GLN;	;formula	C5H10N2O3;	;pmid	17190852
chebi:133205				trans-3-hydroxycotinine beta-D-glucuronide(1-)		WALNNKZUGHYSCT-MGKNELHOSA-M	(3R,5S)-1-methyl-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl beta-D-glucopyranosiduronate	O1[C@H](C([O-])=O)[C@H]([C@H](O)[C@H]([C@@H]1O[C@@H]2C[C@H](N(C)C2=O)C=3C=NC=CC3)O)O	367.331	InChI=1S/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24)/p-1/t8-,9+,10-,11-,12+,13-,16+/m0/s1	3-hydroxycotinine glucuronide	3-hydroxycotinine glucuronide(1-)	C16H19N2O8		chebi:63551		formula	C16H19N2O8
chebi:66758				Piptamine(antibiotic)		N-benzyl-N-methylpentadecan-1-amine	YMMNFUJNCOWQRX-UHFFFAOYSA-N	331.57830	CCCCCCCCCCCCCCCN(C)Cc1ccccc1	InChI=1S/C23H41N/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2)22-23-19-16-15-17-20-23/h15-17,19-20H,3-14,18,21-22H2,1-2H3	C23H41N				pmid	11099232;	;formula	C23H41N
chebi:112217				N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-isoxazolecarboxamide		CC1=CC(=NO1)C(=O)NC2=NN=C(S2)C3=CC=C(C=C3)OC	HBAKYYPAFFDXGL-UHFFFAOYSA-N	InChI=1S/C14H12N4O3S/c1-8-7-11(18-21-8)12(19)15-14-17-16-13(22-14)9-3-5-10(20-2)6-4-9/h3-7H,1-2H3,(H,15,17,19)	316.337	C14H12N4O3S		chebi:51683		lincs	LSM-23629;	;formula	C14H12N4O3S
chebi:132886				11(S)-hydroxy-14(S),15(S)-hepoxilin A3		11(S)-14,15-HxA3	11(S)-14,15-hepoxilin A3	336.466	C20H32O4	14(S),15(S)-hepoxilin A3	11(S)-hydroxy-14(S),15(S)-epoxy-5(Z),8(Z),12(E)-eicosatrienoic acid	InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4-,10-7-,16-15+/t17-,18-,19-/m0/s1	WLMZMBKVRPUYIG-CHDPIHKSSA-N	14(S),15(S)-HxA3	(5Z,8Z,11S,12E)-11-hydroxy-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,12-trienoic acid	11(S)-hydroxy-14(S),15(S)-epoxy-5(Z),8(Z),12(E)-icosatrienoic acid	C(CCCC)[C@H]1[C@H](\\C=C\\[C@H](C/C=C\\C/C=C\\CCCC(O)=O)O)O1		chebi:61498	chebi:73155	chebi:24654	chebi:15904	chebi:36200		reaxys	22075237;	;formula	C20H32O4;	;pmid	21046276
chebi:92703				6-[[[1-(2,6-dimethylphenyl)-5-tetrazolyl]thio]methyl]-N2,N2-dimethyl-1,3,5-triazine-2,4-diamine		357.438	C15H19N9S	InChI=1S/C15H19N9S/c1-9-6-5-7-10(2)12(9)24-15(20-21-22-24)25-8-11-17-13(16)19-14(18-11)23(3)4/h5-7H,8H2,1-4H3,(H2,16,17,18,19)	SAIPSYFILFBTPK-UHFFFAOYSA-N	CC1=C(C(=CC=C1)C)N2C(=NN=N2)SCC3=NC(=NC(=N3)N(C)C)N				lincs	LSM-2886;	;formula	C15H19N9S
chebi:105039				5-methyl-2-phenyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione		297.420	C17H19N3S	CC1(NC(=S)N(N1)C2=CC=CC=C2)CCC3=CC=CC=C3	VXNOGTKFWDNXCN-UHFFFAOYSA-N	InChI=1S/C17H19N3S/c1-17(13-12-14-8-4-2-5-9-14)18-16(21)20(19-17)15-10-6-3-7-11-15/h2-11,19H,12-13H2,1H3,(H,18,21)				lincs	LSM-16402;	;formula	C17H19N3S
chebi:31311				Bucetin		Bucetin	C12H17NO3				cas	1083-57-4;	;kegg	D01116;	;formula	C12H17NO3
chebi:104804				4-chloro-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		InChI=1S/C31H46ClN3O6S/c1-6-16-34(5)20-30-22(2)19-35(23(3)21-36)31(37)28-18-26(33-42(38,39)27-13-10-25(32)11-14-27)12-15-29(28)41-24(4)9-7-8-17-40-30/h10-15,18,22-24,30,33,36H,6-9,16-17,19-21H2,1-5H3/t22-,23+,24+,30-/m1/s1	C31H46ClN3O6S	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H](CCCCO1)C)[C@@H](C)CO)C	624.234	XCNKIYRWXFRDDY-DLWGQWRRSA-N		chebi:24995		lincs	LSM-16167;	;formula	C31H46ClN3O6S
chebi:106887				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C23H39N3O6S	GOTBAIXNEHVFNA-OZQHCQBDSA-N	InChI=1S/C23H39N3O6S/c1-16-14-26(17(2)15-27)23(28)20-12-19(25-33(5,29)30)9-10-21(20)32-18(3)8-6-7-11-31-22(16)13-24-4/h9-10,12,16-18,22,24-25,27H,6-8,11,13-15H2,1-5H3/t16-,17-,18-,22-/m1/s1	485.639	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-18241;	;formula	C23H39N3O6S
chebi:99039				2-[(1R,3R,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		C1CCC(CC1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	GAKFIKLLFOVZGV-DJKZJWHWSA-N	497.560	InChI=1S/C27H32FN3O5/c28-21-8-4-5-9-22(21)31-27(34)30-17-10-11-23-19(12-17)20-13-18(35-24(15-32)26(20)36-23)14-25(33)29-16-6-2-1-3-7-16/h4-5,8-12,16,18,20,24,26,32H,1-3,6-7,13-15H2,(H,29,33)(H2,30,31,34)/t18-,20+,24-,26-/m1/s1	C27H32FN3O5				lincs	LSM-10418;	;formula	C27H32FN3O5
chebi:126323				N-[[(2S,3R)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzamide		YQGAKIQJRGADCP-HHJKRLRDSA-N	InChI=1S/C28H34FN3O4/c1-18-15-32(19(2)17-33)28(35)24-13-22(20-8-5-4-6-9-20)14-30-26(24)36-25(18)16-31(3)27(34)21-10-7-11-23(29)12-21/h7-8,10-14,18-19,25,33H,4-6,9,15-17H2,1-3H3/t18-,19+,25-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO	495.587	C28H34FN3O4				lincs	LSM-37889;	;formula	C28H34FN3O4
chebi:57593				3-guanidinopropanoic acid zwitterion		3-guanidinopropanoate	KMXXSJLYVJEBHI-UHFFFAOYSA-N	NC(=[NH2+])NCCC([O-])=O	C4H9N3O2	3-{[amino(iminio)methyl]amino}propanoate	InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)	131.13320				formula	C4H9N3O2
chebi:59376				GPL-4		Mycobacterium avium serocomplex glycopeptidolipid	BVHLFTVZNYUIFN-FTAXUXHKSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O	1660.11110	C85H150N4O27	InChI=1S/C85H150N4O27/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-43-46-59(90)48-61(91)88-60(47-58-44-41-40-42-45-58)79(101)89-62(80(102)87-51(3)78(100)86-50(2)49-107-81-70(99)75(105-12)73(104-11)57(9)111-81)52(4)108-85-77(65(94)63(92)53(5)110-85)116-83-69(98)74(64(93)54(6)109-83)115-84-76(106-13)68(97)72(56(8)113-84)114-82-67(96)66(95)71(103-10)55(7)112-82/h40-42,44-45,50-57,59-60,62-77,81-85,90,92-99H,14-39,43,46-49H2,1-13H3,(H,86,100)(H,87,102)(H,88,91)(H,89,101)/t50-,51+,52+,53-,54-,55-,56-,57-,59?,60+,62+,63+,64-,65+,66-,67+,68+,69+,70+,71-,72+,73-,74+,75-,76-,77+,81?,82-,83-,84-,85?/m0/s1		chebi:59375		pmid	2476400;	;formula	C85H150N4O27
chebi:103291				LSM-14635		C25H30FN3O3	USKAOISCUCDLDP-LGKPFJOYSA-N	CCCN1[C@@H]2CN3C(=CC=C(C3=O)C=CC)[C@H]1[C@H]([C@@H]2CO)C(=O)NCC4=CC=C(C=C4)F	439.523	InChI=1S/C25H30FN3O3/c1-3-5-17-8-11-20-23-22(24(31)27-13-16-6-9-18(26)10-7-16)19(15-30)21(28(23)12-4-2)14-29(20)25(17)32/h3,5-11,19,21-23,30H,4,12-15H2,1-2H3,(H,27,31)/t19-,21-,22+,23+/m1/s1		chebi:46770		lincs	LSM-14635;	;formula	C25H30FN3O3
chebi:73970				2-[3-ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol		ODGRMKHYFIFZML-UHFFFAOYSA-N	C18H18N2O2	294.34770	InChI=1S/C18H18N2O2/c1-3-15-17(14-6-4-5-7-16(14)21)18(20-19-15)12-8-10-13(22-2)11-9-12/h4-11,21H,3H2,1-2H3,(H,19,20)	CCc1n[nH]c(-c2ccc(OC)cc2)c1-c1ccccc1O	2-[3-ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol		chebi:25235		cas	1038-81-9;	;kegg	C15193;	;reaxys	622050;	;formula	C18H18N2O2
chebi:55522				3-fluoropyruvate		C3H2FO3	[O-]C(=O)C(=O)CF	105.04460	CXABZTLXNODUTD-UHFFFAOYSA-M	InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/p-1		chebi:35179		beilstein	4858545;	;formula	C3H2FO3
chebi:67876				pedunculosumoside D		5'-(3-methyl-2-buten-1-yl)ophioglonol 7-O-beta-D-glucopyranoside	TTYVGHVGKPQQDZ-ZOTWRPDGSA-N	546.51990	C27H30O12	InChI=1S/C27H30O12/c1-11(2)3-4-12-5-13(6-17(31)21(12)32)26-15(9-28)22(33)20-16(30)7-14(8-18(20)38-26)37-27-25(36)24(35)23(34)19(10-29)39-27/h3,5-8,19,23-25,27-32,34-36H,4,9-10H2,1-2H3/t19-,23-,24+,25-,27-/m1/s1	2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-5-hydroxy-3-(hydroxymethyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside	CC(C)=CCc1cc(cc(O)c1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1CO		chebi:22798		pmid	21401115;	;formula	C27H30O12;	;reaxys	21523323
chebi:122963				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		InChI=1S/C30H31N3O8/c1-37-20-6-3-18(4-7-20)32-30(36)33-19-5-9-24-22(11-19)23-12-21(40-27(15-34)29(23)41-24)13-28(35)31-14-17-2-8-25-26(10-17)39-16-38-25/h2-11,21,23,27,29,34H,12-16H2,1H3,(H,31,35)(H2,32,33,36)/t21-,23-,27-,29+/m0/s1	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	C30H31N3O8	JXDOTDJWTJAHDX-AVRHNVJQSA-N	561.584				lincs	LSM-34406;	;formula	C30H31N3O8
chebi:81872				Thiadiazin		CC1NC(C)N(CCN2C(C)NC(C)SC2=S)C(=S)S1	350.59000	C12H22N4S4	JZFICWYCTCCINF-UHFFFAOYSA-N	Milneb	InChI=1S/C12H22N4S4/c1-7-13-9(3)19-11(17)15(7)5-6-16-8(2)14-10(4)20-12(16)18/h7-10,13-14H,5-6H2,1-4H3				cas	3773-49-7;	;kegg	C18628;	;formula	C12H22N4S4
chebi:114973				[1-[5-(2-methylpropoxymethyl)-2-oxo-3-oxolanyl]propan-2-ylideneamino]thiourea		C13H23N3O3S	XKPAFYQXOQSFOP-UHFFFAOYSA-N	CC(C)COCC1CC(C(=O)O1)CC(=NNC(=S)N)C	301.407	InChI=1S/C13H23N3O3S/c1-8(2)6-18-7-11-5-10(12(17)19-11)4-9(3)15-16-13(14)20/h8,10-11H,4-7H2,1-3H3,(H3,14,16,20)		chebi:37581		lincs	LSM-26435;	;formula	C13H23N3O3S
chebi:12962				D-glucosamine 6-phosphate		2-amino-2-deoxy-6-O-phosphono-D-glucose	2-amino-2-deoxy-D-glucose 6-(dihydrogen phosphate)	C6H14NO8P				hmdb	HMDB01254;	;pmid	11270676;	;formula	C6H14NO8P
chebi:118223				N-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide		C1C[C@@H]([C@H](O[C@@H]1CCNS(=O)(=O)C2=CC=CC=C2F)CO)NC(=O)CN3CCOCC3	InChI=1S/C20H30FN3O6S/c21-16-3-1-2-4-19(16)31(27,28)22-8-7-15-5-6-17(18(14-25)30-15)23-20(26)13-24-9-11-29-12-10-24/h1-4,15,17-18,22,25H,5-14H2,(H,23,26)/t15-,17-,18+/m0/s1	C20H30FN3O6S	459.534	OCKURQXTXDTUJZ-RYQLBKOJSA-N		chebi:22475		lincs	LSM-29672;	;formula	C20H30FN3O6S
chebi:3336				Calystegin A3		C7H13NO3	Calystegine A3	O[C@@H]1CC2CCC(O)(N2)[C@@H]1O	InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/t4?,5-,6-,7?/m1/s1	Calystegin A3	159.183	XOCBOVUINUHZJA-RKXXOXFUSA-N				cas	131580-36-4;	;kegg	C10850;	;knapsack	C00002282;	;formula	C7H13NO3
chebi:4492				Dianthramine		C14H11NO6	InChI=1S/C14H11NO6/c16-7-1-3-9(13(18)19)11(5-7)15-12-6-8(17)2-4-10(12)14(20)21/h1-6,15-17H,(H,18,19)(H,20,21)	SVZLTRRSGWXPBL-UHFFFAOYSA-N	OC(=O)c1ccc(O)cc1Nc1cc(O)ccc1C(O)=O	Dianthramine	289.241		chebi:24676		cas	136945-65-8;	;kegg	C08478;	;knapsack	C00001537;	;formula	C14H11NO6
chebi:99103				2-[(3S,6aS,8S,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-thiazolyl)acetamide		LPUMVFGYOYFXDR-FIQHERPVSA-N	C14H21N3O4S	InChI=1S/C14H21N3O4S/c18-9-6-16-11-2-1-10(21-12(11)8-20-7-9)5-13(19)17-14-15-3-4-22-14/h3-4,9-12,16,18H,1-2,5-8H2,(H,15,17,19)/t9-,10-,11-,12+/m0/s1	C1C[C@H]2[C@@H](COC[C@H](CN2)O)O[C@@H]1CC(=O)NC3=NC=CS3	327.401				lincs	LSM-10482;	;formula	C14H21N3O4S
chebi:3208				Budlein A		C20H22O7	Budlein A	BMVJFNLJSZHNNS-ZXRHVTAXSA-N	374.385	C\\C=C(\\C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)\\C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12	InChI=1S/C20H22O7/c1-5-10(2)18(23)26-15-8-20(4)16(22)7-13(27-20)12(9-21)6-14-17(15)11(3)19(24)25-14/h5-7,14-15,17,21H,3,8-9H2,1-2,4H3/b10-5-,12-6-/t14-,15-,17+,20-/m1/s1				cas	59481-48-0;	;kegg	C09351;	;knapsack	C00003226;	;formula	C20H22O7
chebi:85606				1-(methylthio)ribulose 5-phosphate(2-)		CSCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O	InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h4,6-7,9H,2-3H2,1H3,(H2,10,11,12)/p-2/t4-,6-/m1/s1	JQZPXWYLEQDBGH-INEUFUBQSA-L	C6H11O7PS	1-S-methyl-5-O-phosphonato-1-thio-D-ribulose	258.18700				metacyc	CPD-15027;	;formula	C6H11O7PS;	;pmid	18826254
chebi:93555				1-(3,4-dihydroxyphenyl)-2-(2-methyl-1-imidazolyl)ethanone		KSGAXVJQIURHFA-UHFFFAOYSA-N	232.236	CC1=NC=CN1CC(=O)C2=CC(=C(C=C2)O)O	C12H12N2O3	InChI=1S/C12H12N2O3/c1-8-13-4-5-14(8)7-12(17)9-2-3-10(15)11(16)6-9/h2-6,15-16H,7H2,1H3		chebi:76224		lincs	LSM-3992;	;formula	C12H12N2O3
chebi:17090		chebi:8400	chebi:26260		(1R,2R,3R)-prephytoene diphosphate		Prephytoene diphosphate	RVCNKTPCHZNAAO-UZDKSQMHSA-N	InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1	{(1R,2R,3R)-2-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl}methyl trihydrogen diphosphate	C40H68O7P2	722.91124	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)[C@]1(C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C		chebi:14885		kegg	C03427;	;formula	C40H68O7P2;	;lipid_maps_instance	LMPR01070253
chebi:122031				N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-4-nitroaniline		C11H12N4O4	PNRBLPYPEGSKQR-UHFFFAOYSA-N	CC1=NON=C1OCCNC2=CC=C(C=C2)[N+](=O)[O-]	264.238	InChI=1S/C11H12N4O4/c1-8-11(14-19-13-8)18-7-6-12-9-2-4-10(5-3-9)15(16)17/h2-5,12H,6-7H2,1H3				lincs	LSM-33474;	;formula	C11H12N4O4
chebi:132951				maleate		maleic acid anion	maleate anions	maleic acid anions	maleate anion	maleates		chebi:35693		formula	
chebi:68625				valerena-4,7(11)-diene		204.35110	MZZFDMZYIBWOOA-KWCYVHTRSA-N	(4S,7R,7aR)-3,7-dimethyl-4-(3,3-dimethylallyl)-2,4,5,6,7,7a-hexahydro-1H-indene	(4S,7R,7aR)-3,7-dimethyl-4-(2-methylprop-1-en-1-yl)-2,4,5,6,7,7a-hexahydro-1H-indene	InChI=1S/C15H24/c1-10(2)9-13-7-5-11(3)14-8-6-12(4)15(13)14/h9,11,13-14H,5-8H2,1-4H3/t11-,13+,14-/m1/s1	[H][C@]12CCC(C)=C1[C@@H](CC[C@H]2C)C=C(C)C	valerena-4,7(11)-diene	C15H24				reaxys	8839885;	;formula	C15H24;	;pmid	22776156
chebi:103289				LSM-14633		InChI=1S/C23H23F3N4O4/c1-2-4-13-6-7-17-18-15(10-29(17)21(13)33)16(11-31)19(20(32)28-12-23(24,25)26)30(18)22(34)14-5-3-8-27-9-14/h2-9,15-16,18-19,31H,10-12H2,1H3,(H,28,32)/t15-,16-,18+,19-/m1/s1	C23H23F3N4O4	476.449	CC=CC1=CC=C2[C@@H]3[C@H](CN2C1=O)[C@H]([C@@H](N3C(=O)C4=CN=CC=C4)C(=O)NCC(F)(F)F)CO	HTNUCZUVQLGPFO-ZAWLATJESA-N		chebi:22475		lincs	LSM-14633;	;formula	C23H23F3N4O4
chebi:38405				antiogenin		[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)C1=CC(=O)OC1	InChI=1S/C23H34O6/c1-20-6-3-14(24)11-22(20,27)7-4-16-17(20)10-18(25)21(2)15(5-8-23(16,21)28)13-9-19(26)29-12-13/h9,14-18,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21-,22-,23-/m0/s1	ULRMPWVHLRZNOY-CFVFHYIWSA-N	C23H34O6	406.51246	3beta,5,12beta,14-tetrahydroxy-5beta-card-20(22)-enolide		chebi:36836		beilstein	1692913;	;formula	C23H34O6
chebi:3629				Chlorophorin		Chlorophorin	C24H28O4	InChI=1S/C24H28O4/c1-16(2)5-4-6-17(3)7-12-21-23(27)13-18(14-24(21)28)8-9-19-10-11-20(25)15-22(19)26/h5,7-11,13-15,25-28H,4,6,12H2,1-3H3/b9-8+,17-7+	CC(C)=CCC\\C(C)=C\\Cc1c(O)cc(\\C=C\\c2ccc(O)cc2O)cc1O	380.478	OEILZVSHVTYHKL-MZYNZGBKSA-N				cas	537-41-7;	;kegg	C10250;	;knapsack	C00002874;	;formula	C24H28O4
chebi:18206		chebi:1009	chebi:11516	chebi:19464		2-amino-5-oxocyclohex-1-enecarbonyl-CoA		2-amino-5-oxo-cyclohex-1-enecarboxy-coenzyme A	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C(N)CCC(=O)C1	2-amino-5-oxocyclohex-1-enecarbonyl-CoA	904.67142	2-Amino-5-oxo-cyclohex-1-enecarboxy-CoA	2-amino-5-oxo-cyclohex-1-enecarboxy-CoA	CNGNJOBQFRZLRY-TYHXJLICSA-N	2-amino-5-oxocyclohex-1-enecarbonyl-coenzyme A	InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,20-,21-,22+,26-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-amino-5-oxocyclohex-1-enecarbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C28H43N8O18P3S	2-Amino-5-oxocyclohex-1-enecarbonyl-CoA		chebi:17984		um-bbd_compid	c0549;	;kegg	C05165;	;formula	C28H43N8O18P3S
chebi:9336				sulfathalidine		Phthalylsulfathiazole	OC(=O)c1ccccc1C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1	InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)	C17H13N3O5S2	403.435	Sulfathalidine	PBMSWVPMRUJMPE-UHFFFAOYSA-N	2-[[[4-[(2-Thiazolylamino)sulfonyl]phenyl]amino]carbonyl]benzoic acid		chebi:35358	chebi:35735		cas	85-73-4;	;lincs	LSM-5730;	;kegg	D02440	C07659;	;formula	C17H13N3O5S2
chebi:106796				(3S,9R,10S)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		InChI=1S/C25H43N3O4/c1-18-15-28(19(2)17-29)25(30)22-14-21(27(6)7)11-12-23(22)32-20(3)10-8-9-13-31-24(18)16-26(4)5/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19-,20-,24-/m0/s1	C25H43N3O4	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C	PQNWFIFCFFWMJI-XHOYROJHSA-N	449.628		chebi:24995		lincs	LSM-18151;	;formula	C25H43N3O4
chebi:50647				alendronate(1-)		OGSPWJRAVKPPFI-UHFFFAOYSA-M	C4H12NO7P2	hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate	NCCCC(O)(P(O)(O)=O)P(O)([O-])=O	InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-1	248.08870				lincs	LSM-36378;	;formula	C4H12NO7P2
chebi:98214				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C23H35N3O5	InChI=1S/C23H35N3O5/c1-7-21(27)24-17-9-10-19-18(11-17)23(29)25(5)13-20(30-6)15(3)12-26(22(28)8-2)16(4)14-31-19/h9-11,15-16,20H,7-8,12-14H2,1-6H3,(H,24,27)/t15-,16-,20+/m1/s1	ILJGMXMVVDGLNM-QINHECLXSA-N	433.542	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC)C		chebi:24995		lincs	LSM-9593;	;formula	C23H35N3O5
chebi:101242				N-[(5R,6R,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		InChI=1S/C25H33N5O6/c1-16-12-30(23(31)15-34-4)17(2)14-36-21-10-18(28-24(32)20-11-26-8-9-27-20)6-7-19(21)25(33)29(3)13-22(16)35-5/h6-11,16-17,22H,12-15H2,1-5H3,(H,28,32)/t16-,17+,22+/m1/s1	499.560	C25H33N5O6	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	CTEQLXWVFDYWAW-JLHGSKIFSA-N		chebi:24995		lincs	LSM-12610;	;formula	C25H33N5O6
chebi:120985				1-[amino-[(6-methoxy-4-methyl-2-quinazolinyl)amino]methylidene]-3-phenylurea		InChI=1S/C18H18N6O2/c1-11-14-10-13(26-2)8-9-15(14)22-17(20-11)23-16(19)24-18(25)21-12-6-4-3-5-7-12/h3-10H,1-2H3,(H4,19,20,21,22,23,24,25)	XAVPMMOTFNOEMA-UHFFFAOYSA-N	CC1=NC(=NC2=C1C=C(C=C2)OC)NC(=NC(=O)NC3=CC=CC=C3)N	350.375	C18H18N6O2				lincs	LSM-32428;	;formula	C18H18N6O2
chebi:74410				N-acetylcysteamine		N-(2-sulfanylethyl)acetamide	AXFZADXWLMXITO-UHFFFAOYSA-N	InChI=1S/C4H9NOS/c1-4(6)5-2-3-7/h7H,2-3H2,1H3,(H,5,6)	C4H9NOS	119.18500	CC(=O)NCCS	2-Acetamidoethanethiol		chebi:22160		cas	1190-73-4;	;reaxys	1743117;	;formula	C4H9NOS;	;pmid	23616811
chebi:92620				1-[2-[[(3,4-difluoroanilino)-oxomethyl]amino]-2-methyl-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester		RWSQBRVYLVXJKW-UHFFFAOYSA-N	C19H25F2N3O4	CCOC(=O)C1CCN(CC1)C(=O)C(C)(C)NC(=O)NC2=CC(=C(C=C2)F)F	InChI=1S/C19H25F2N3O4/c1-4-28-16(25)12-7-9-24(10-8-12)17(26)19(2,3)23-18(27)22-13-5-6-14(20)15(21)11-13/h5-6,11-12H,4,7-10H2,1-3H3,(H2,22,23,27)	397.417		chebi:51569		lincs	LSM-2773;	;formula	C19H25F2N3O4
chebi:95962				N-[[(4R,5R)-8-[2-(4-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		AHLJWBISIVXZIU-YTZAWJCFSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)F)O[C@H]1CN(C)C(=O)C)[C@@H](C)CO	C25H29FN2O5S	488.574	InChI=1S/C25H29FN2O5S/c1-17-14-28(18(2)16-29)34(31,32)25-12-9-21(6-5-20-7-10-22(26)11-8-20)13-23(25)33-24(17)15-27(4)19(3)30/h7-13,17-18,24,29H,14-16H2,1-4H3/t17-,18+,24+/m1/s1				lincs	LSM-7341;	;formula	C25H29FN2O5S
chebi:118835				N-[(2S,3S,6R)-6-[2-(4-cyclopropyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzenesulfonamide		DBHQDXKAYSPQOJ-HHXXYDBFSA-N	C1C[C@@H]([C@H](O[C@H]1CCN2C=C(N=N2)C3CC3)CO)NS(=O)(=O)C4=CC=C(C=C4)F	424.491	C19H25FN4O4S	InChI=1S/C19H25FN4O4S/c20-14-3-6-16(7-4-14)29(26,27)22-17-8-5-15(28-19(17)12-25)9-10-24-11-18(21-23-24)13-1-2-13/h3-4,6-7,11,13,15,17,19,22,25H,1-2,5,8-10,12H2/t15-,17+,19-/m1/s1				lincs	LSM-30284;	;formula	C19H25FN4O4S
chebi:99623				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-2-pyrazinecarboxamide		COC1=CC=CC=C1C2=CN(N=N2)CC[C@@H]3CC[C@H]([C@H](O3)CO)NC(=O)C4=NC=CN=C4	InChI=1S/C22H26N6O4/c1-31-20-5-3-2-4-16(20)19-13-28(27-26-19)11-8-15-6-7-17(21(14-29)32-15)25-22(30)18-12-23-9-10-24-18/h2-5,9-10,12-13,15,17,21,29H,6-8,11,14H2,1H3,(H,25,30)/t15-,17+,21+/m0/s1	C22H26N6O4	438.480	WCJFLIIYNCSVNP-LUQKVYGDSA-N				lincs	LSM-11002;	;formula	C22H26N6O4
chebi:102433				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C27H31N3O7/c1-29-6-8-30(9-7-29)25(32)13-18-12-20-19-11-17(3-5-21(19)37-26(20)24(14-31)36-18)28-27(33)16-2-4-22-23(10-16)35-15-34-22/h2-5,10-11,18,20,24,26,31H,6-9,12-15H2,1H3,(H,28,33)/t18-,20+,24+,26-/m0/s1	WXTNJIBEBHTDAA-BFAWKISMSA-N	509.552	CN1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	C27H31N3O7				lincs	LSM-13784;	;formula	C27H31N3O7
chebi:30068				ammonium hexacyanoferrate(3-)		ammonium hexacyanidoferrate(III)	triammonium hexacyanidoferrate	266.06514	ammonium hexacyanoferrate(3-)	[NH4+].[NH4+].[NH4+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N	triammonium hexacyanoferrate	ammonium ferricyanide	C6H12FeN9	RHGQHPKUDOFZPE-UHFFFAOYSA-Q	ammonium hexacyanidoferrate(3-)	InChI=1S/6CN.Fe.3H3N/c6*1-2;;;;/h;;;;;;;3*1H3/q;;;;;;-3;;;/p+3	(NH4)3[Fe(CN)6]				cas	14221-48-8;	;formula	C6H12FeN9
chebi:36804				cis-dothiepin hydrochloride		(3Z)-3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine hydrochloride	331.90342	cis-11-(3-dimethylaminopropylidene)-6,11-dihydrodibenzo(b,e)thiepin hydrochloride	[Cl-].[H][N+](C)(C)CC\\C=C1\\c2ccccc2CSc2ccccc12	InChI=1S/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11-;	C19H22ClNS	XUPZAARQDNSRJB-CULRIWENSA-N		chebi:31519		cas	25627-39-8;	;beilstein	5892556;	;formula	C19H22ClNS
chebi:114094				LSM-25526		HDXAYIIPFHKWCX-WWMYMODYSA-N	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)S(=O)(=O)C3=CC=CC=C3F)C)[C@@H](C)CO	C24H30FN3O5S	491.578	InChI=1S/C24H30FN3O5S/c1-5-8-18-11-19-23(26-12-18)33-21(16(2)13-28(24(19)30)17(3)15-29)14-27(4)34(31,32)22-10-7-6-9-20(22)25/h5-12,16-17,21,29H,13-15H2,1-4H3/t16-,17+,21+/m1/s1		chebi:35358		lincs	LSM-25526;	;formula	C24H30FN3O5S
chebi:112740				3-nitro-N-[(1-oxopentylhydrazo)-sulfanylidenemethyl]benzamide		InChI=1S/C13H16N4O4S/c1-2-3-7-11(18)15-16-13(22)14-12(19)9-5-4-6-10(8-9)17(20)21/h4-6,8H,2-3,7H2,1H3,(H,15,18)(H2,14,16,19,22)	CCCCC(=O)NNC(=S)NC(=O)C1=CC(=CC=C1)[N+](=O)[O-]	C13H16N4O4S	324.357	FAJDETCVQBTNNR-UHFFFAOYSA-N				lincs	LSM-24150;	;formula	C13H16N4O4S
chebi:55436				2-arylethylamine		44.07570	C2H6NR	2-arylethylamines	NCC[*]		chebi:32877		kegg	C15534;	;formula	C2H6NR
chebi:63590				18-HETE(1-)		InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/p-1/b6-4-,7-5-,12-10-,13-11-	C20H31O3	CCC(O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O	(5Z,8Z,11Z,14Z)-18-hydroxyeicosa-5,8,11,14-tetraenoate	18-hydroxyarachidonate	(5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoate	18-hydroxy-(5Z,8Z,11Z,14Z)-eicosatetraenoate	(Z,Z,Z,Z)-18-hydroxy-5,8,11,14-eicosatetraenoate	(5Z,8Z,11Z,14Z)-18-hydroxy-5,8,11,14-eicosatetraenoate	(Z,Z,Z,Z)-18-hydroxy-5,8,11,14-icosatetraenoate	PPCHNRUZQWLEMF-XBOCNYGYSA-M	(5Z,8Z,11Z,14Z)-18-hydroxy-5,8,11,14-icosatetraenoate	319.45830		chebi:76567	chebi:59835	chebi:57560		formula	C20H31O3
chebi:121344				N-(4-anilinophenyl)-2,2,2-trichloroacetamide		329.609	InChI=1S/C14H11Cl3N2O/c15-14(16,17)13(20)19-12-8-6-11(7-9-12)18-10-4-2-1-3-5-10/h1-9,18H,(H,19,20)	C1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)C(Cl)(Cl)Cl	C14H11Cl3N2O	DXWLHYHAGCVSIA-UHFFFAOYSA-N		chebi:13248		lincs	LSM-32787;	;formula	C14H11Cl3N2O
chebi:116326				[(5-methoxy-3-methyl-1-phenyl-4-pyrazolyl)methylideneamino]thiourea		QJUFAXHRSNZJBS-UHFFFAOYSA-N	CC1=NN(C(=C1C=NNC(=S)N)OC)C2=CC=CC=C2	C13H15N5OS	289.358	InChI=1S/C13H15N5OS/c1-9-11(8-15-16-13(14)20)12(19-2)18(17-9)10-6-4-3-5-7-10/h3-8H,1-2H3,(H3,14,16,20)				lincs	LSM-27780;	;formula	C13H15N5OS
chebi:692				10,16-Dihydroxyhexadecanoic acid		OCCCCCCC(O)CCCCCCCCC(O)=O	Hexadecanoic acid, 10,16-dihydroxy-	288.423	InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)	C16H32O4	10,16-Dihydroxyhexadecanoic acid	VJZBXAQGWLMYMS-UHFFFAOYSA-N		chebi:24654		cas	3233-90-7;	;kegg	C08285;	;knapsack	C00007440;	;formula	C16H32O4
chebi:111262				2-(4-methyl-1-piperazinyl)-6-phenyl-4-pyrimidinecarbonitrile		279.340	WZSQNGJVDDWAMW-UHFFFAOYSA-N	InChI=1S/C16H17N5/c1-20-7-9-21(10-8-20)16-18-14(12-17)11-15(19-16)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3	CN1CCN(CC1)C2=NC(=CC(=N2)C3=CC=CC=C3)C#N	C16H17N5				lincs	LSM-22718;	;formula	C16H17N5
chebi:132995				(E,E)-bilirubin anion				chebi:35693		formula	
chebi:25294				methylcytidine		methylcytidines		chebi:23524		formula	
chebi:89716				trans-2-Tetradecenoylcarnitine		[C@H](CCC([O-])=O)([N+](C)(C)C)OC(\\C=C\\CCCCCCCCCCC)=O	2E-Tetradecenoylcarnitine	Tetradecenoyl-L-carnitine	C21H39NO4	369.539	InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(22(2,3)4)17-18-20(23)24/h15-16,19H,5-14,17-18H2,1-4H3/b16-15+/t19-/m0/s1	VDPVQRIJJXMKLV-VVLLFNJHSA-N	(4S)-4-[(2E)-tetradec-2-enoyloxy]-4-(trimethylazaniumyl)butanoate		chebi:35748		hmdb	HMDB13329;	;pmid	24023812;	;formula	C21H39NO4
chebi:96642				N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[2-(3-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		UDDMVFRUSJXUEW-YYDVJCTNSA-N	501.597	C25H31N3O6S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO	InChI=1S/C25H31N3O6S/c1-18-14-28(19(2)16-29)35(31,32)24-10-9-20(7-8-21-6-5-11-26-13-21)12-22(24)34-23(18)15-27(3)25(30)17-33-4/h5-6,9-13,18-19,23,29H,14-17H2,1-4H3/t18-,19+,23-/m0/s1		chebi:35618		lincs	LSM-8021;	;formula	C25H31N3O6S
chebi:123047				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		NJJKNLQQLZQTIZ-BQUDOFGOSA-N	C18H26N2O7S	COCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	InChI=1S/C18H26N2O7S/c1-25-6-5-19-17(22)9-12-8-14-13-7-11(20-28(2,23)24)3-4-15(13)27-18(14)16(10-21)26-12/h3-4,7,12,14,16,18,20-21H,5-6,8-10H2,1-2H3,(H,19,22)/t12-,14-,16-,18+/m1/s1	414.475		chebi:35358		lincs	LSM-34490;	;formula	C18H26N2O7S
chebi:120100				1-[(2R,3R,6S)-6-[2-[4-(4-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propan-2-ylurea		CC(C)NC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CCN2C=C(N=N2)C3=CC=C(C=C3)F	C20H28FN5O3	405.467	IVGXTVZUVQFGHY-SCTDSRPQSA-N	InChI=1S/C20H28FN5O3/c1-13(2)22-20(28)23-17-8-7-16(29-19(17)12-27)9-10-26-11-18(24-25-26)14-3-5-15(21)6-4-14/h3-6,11,13,16-17,19,27H,7-10,12H2,1-2H3,(H2,22,23,28)/t16-,17+,19-/m0/s1				lincs	LSM-31543;	;formula	C20H28FN5O3
chebi:123893				4,4,4-trifluoro-N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-41(5,37)38)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)25(35)11-12-27(28,29)30/h9-10,14,18-20,24,31,34H,6-8,11-13,15-17H2,1-5H3/t18-,19-,20-,24+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	609.701	C27H42F3N3O7S	LBVOXJOHMPITGR-AZXNSQLWSA-N		chebi:24995		lincs	LSM-35335;	;formula	C27H42F3N3O7S
chebi:84778				beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr		propyl 2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-O-acetyl-6-O-sulfo-alpha-D-glucopyranoside	C19H33NO15S	InChI=1S/C19H33NO15S/c1-4-5-30-19-17(32-9(3)23)15(26)16(11(34-19)7-31-36(27,28)29)35-18-12(20-8(2)22)14(25)13(24)10(6-21)33-18/h10-19,21,24-26H,4-7H2,1-3H3,(H,20,22)(H,27,28,29)/t10-,11-,12-,13-,14-,15+,16-,17-,18+,19+/m1/s1	propyl 4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-O-acetyl-6-O-sulfo-alpha-D-glucopyranoside	propyl 2-acetamido-2-deoxy-beta-D-glucosyl-(1->4)-2-O-acetyl-6-O-sulfo-alpha-D-glucoside	547.52800	propyl 4-O-(2-acetamido-2-deoxy-beta-D-glucosyl)-2-O-acetyl-6-O-sulfo-alpha-D-glucoside	CCCO[C@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1OC(C)=O	YZPLYVIZSYBURG-CKHPPYSBSA-N	beta-D-GlcNAc-(1->4)-alpha-D-Glc2Ac6SOPr		chebi:37909		pmid	22846255;	;formula	C19H33NO15S
chebi:124275				1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		InChI=1S/C31H42N4O6/c1-20-15-35(21(2)18-36)30(37)24-10-7-11-25(33-31(38)32-23-12-13-26-27(14-23)40-19-39-26)29(24)41-28(20)17-34(3)16-22-8-5-4-6-9-22/h7,10-14,20-22,28,36H,4-6,8-9,15-19H2,1-3H3,(H2,32,33,38)/t20-,21-,28-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CN(C)CC5CCCCC5)[C@H](C)CO	C31H42N4O6	KBZQIAXZFNHUTI-UMQWNRPGSA-N	566.690				lincs	LSM-35717;	;formula	C31H42N4O6
chebi:16578		chebi:11938	chebi:1770		4-CDP-2-C-methyl-D-erythritol		YFAUKWZNPVBCFF-XHIBXCGHSA-N	4-(Cytidine 5'-diphospho)-2-C-methyl-D-erythritol	C14H25N3O14P2	521.30764	C[C@](O)(CO)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O	InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11-,12-,14+/m1/s1	cytidine 5'-{3-[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen diphosphate}				pdbechem	CDM;	;kegg	C11435;	;knapsack	C00007620;	;formula	C14H25N3O14P2
chebi:74435				N-vinylacetylglycine		143.14060	InChI=1S/C6H9NO3/c1-2-3-5(8)7-4-6(9)10/h2H,1,3-4H2,(H,7,8)(H,9,10)	C6H9NO3	2-(but-3-enamido)acetic acid	(but-3-enoylamino)acetic acid	N-but-3-enoylglycine	OC(=O)CNC(=O)CC=C	UKISAGFGRDHYFO-UHFFFAOYSA-N		chebi:16180		hmdb	HMDB00894;	;reaxys	20234615;	;formula	C6H9NO3
chebi:108068				5-nitro-2-(1-piperidinyl)pyridine		207.230	C1CCN(CC1)C2=NC=C(C=C2)[N+](=O)[O-]	C10H13N3O2	RQPFYHQIEVITPC-UHFFFAOYSA-N	InChI=1S/C10H13N3O2/c14-13(15)9-4-5-10(11-8-9)12-6-2-1-3-7-12/h4-5,8H,1-3,6-7H2				lincs	LSM-19445;	;formula	C10H13N3O2
chebi:117635				4-(dimethylamino)-N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C35H54N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h7-9,14-15,17-18,21,26-28,33,40H,10-13,16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27+,28-,33-/m0/s1	YHPMBPSGDQLXHP-YENKVUBUSA-N	610.828	C35H54N4O5	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3		chebi:24995		lincs	LSM-29084;	;formula	C35H54N4O5
chebi:9453				Terfenadine		InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3	CC(C)(C)c1ccc(cc1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1	GUGOEEXESWIERI-UHFFFAOYSA-N	471.675	Terfenadine	C32H41NO2				cas	50679-08-8;	;lincs	LSM-1273;	;kegg	C07463	D00521;	;formula	C32H41NO2
chebi:121396				6-thiophen-2-yl-6,12-dihydrobenzimidazolo[1,2-c]quinazoline		C1=CC=C2C(=C1)NC3=C4C=CC=CC4=NC(N23)C5=CC=CS5	InChI=1S/C18H13N3S/c1-2-7-13-12(6-1)17-20-14-8-3-4-9-15(14)21(17)18(19-13)16-10-5-11-22-16/h1-11,18,20H	303.383	ZHPAKEBWCOITMX-UHFFFAOYSA-N	C18H13N3S				lincs	LSM-32839;	;formula	C18H13N3S
chebi:120097				2-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]benzamide		C1C[C@H]([C@H](O[C@@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)C3=CC=CC=C3F	InChI=1S/C21H30FN3O5/c22-17-4-2-1-3-16(17)21(28)24-18-6-5-15(30-19(18)14-26)7-8-23-20(27)13-25-9-11-29-12-10-25/h1-4,15,18-19,26H,5-14H2,(H,23,27)(H,24,28)/t15-,18+,19+/m0/s1	MSXVOGFBDSGFQQ-KFKAGJAMSA-N	C21H30FN3O5	423.479		chebi:22475		lincs	LSM-31540;	;formula	C21H30FN3O5
chebi:57514				1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine zwitterion		1-O-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine	[H][C@](O)(COC=C[*])COP([O-])(=O)OCC[NH3+]	240.17090	C7H15NO6PR		chebi:77611	chebi:78203	chebi:77578		formula	C7H15NO6PR
chebi:84858				2-hydroxytricosanoic acid		CCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O	370.60950	C23H46O3	JZWLIRVAYJRWLN-UHFFFAOYSA-N	InChI=1S/C23H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23(25)26/h22,24H,2-21H2,1H3,(H,25,26)	2-hydroxytricosanoic acid		chebi:10283		formula	C23H46O3;	;lipid_maps_instance	LMFA01050212;	;cas	26632-12-2;	;reaxys	8169249;	;metacyc	CPD-8470;	;pmid	2747436	12934678	11253924
chebi:52222				(2R)-homocitric acid		Homocitric acid	Homocitrate	InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/t7-/m1/s1	XKJVEVRQMLKSMO-SSDOTTSWSA-N	OC(=O)CC[C@@](O)(CC(O)=O)C(O)=O	(R)-homocitric acid	(2R)-2-hydroxybutane-1,2,4-tricarboxylic acid	(R)-2-hydroxybutane-1,2,4-tricarboxylic acid	(R)-2-Hydroxy-1,2,4-butanetricarboxylic acid	3-Hydroxy-3-carboxyadipic acid	C7H10O7	206.15010		chebi:17852		pdbechem	HCA;	;kegg	C01251;	;formula	C7H10O7
chebi:67820				2,3-Dihydroxybisabola-4,10-diene		C15H26O2	YRFJMOGROZTYPC-XGUBFFRZSA-N	InChI=1S/C15H26O2/c1-11(2)6-5-7-12(3)13-8-9-15(4,17)14(16)10-13/h6,8-9,12-14,16-17H,5,7,10H2,1-4H3/t12-,13+,14-,15-/m0/s1	(1S,2S,5R)-2-Methyl-5-[(2S)-6-methyl-5-hepten-2-yl]-3-cyclohexene-1,2-diol	[H][C@@]1(C[C@H](O)[C@@](C)(O)C=C1)[C@@H](C)CCC=C(C)C	238.36570				pmid	21438586;	;formula	C15H26O2
chebi:104434				N-[(5S,6R,9S)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C23H36N4O5/c1-15-11-27(22(29)13-25(4)5)16(2)14-32-20-10-18(24-17(3)28)8-9-19(20)23(30)26(6)12-21(15)31-7/h8-10,15-16,21H,11-14H2,1-7H3,(H,24,28)/t15-,16+,21-/m1/s1	448.557	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	C23H36N4O5	ORSJUXOXPPDIAU-VWKPWSFCSA-N		chebi:24995		lincs	LSM-15798;	;formula	C23H36N4O5
chebi:116393				3-tert-butyl-7-[[2-(4-methylphenyl)-2-oxoethyl]thio]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one		374.483	CC1=CC=C(C=C1)C(=O)CSC2=NN3C(=O)C(=NN=C3S2)C(C)(C)C	InChI=1S/C17H18N4O2S2/c1-10-5-7-11(8-6-10)12(22)9-24-16-20-21-14(23)13(17(2,3)4)18-19-15(21)25-16/h5-8H,9H2,1-4H3	C17H18N4O2S2	PWNAVGGHTMLMSI-UHFFFAOYSA-N		chebi:76224		lincs	LSM-27847;	;formula	C17H18N4O2S2
chebi:69126				withalongolide G		InChI=1S/C28H40O11S/c1-13-8-20(37-25(33)16(13)11-29)14(2)17-4-5-18-15-9-23-28(38-23)24(32)21(39-40(34,35)36)10-22(31)27(28,12-30)19(15)6-7-26(17,18)3/h14-15,17-21,23-24,29-30,32H,4-12H2,1-3H3,(H,34,35,36)/t14-,15-,17+,18-,19-,20+,21-,23+,24-,26+,27-,28-/m0/s1	C28H40O11S	584.67600	COBSTJNYJHEYIM-WQWZRYHASA-N	C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)[C@H](CC(=O)[C@]4(CO)[C@H]3CC[C@]12C)OS(O)(=O)=O)[C@H]1CC(C)=C(CO)C(=O)O1	2,3-dihydro-19-hydroxy-3beta-O-sulfatewithaferin A	(3beta,4beta,5beta,6beta,22R)-4,19,27-trihydroxy-1,26-dioxo-5,6:22,26-diepoxyergost-24-en-3-yl hydrogen sulfate		chebi:15734	chebi:35681	chebi:32955	chebi:16158	chebi:74716	chebi:18946		reaxys	22217716;	;formula	C28H40O11S;	;pmid	22098611
chebi:5981		chebi:325864		isoalantolactone		C15H20O2	232.31810	CVUANYCQTOGILD-QVHKTLOISA-N	[H][C@@]12C[C@@]3(C)CCCC(=C)[C@]3([H])C[C@]1([H])C(=C)C(=O)O2	iso-alantolacton	Isoalantolactone	8beta-hydroxyeudesma-4(14),11(13)-dien-12-oic acid gamma-lactone	InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1	eudesma-4(14),11(13)-dieno-12,8beta-olactone	(3aR,4aS,8aR,9aR)-8a-methyl-3,5-bis(methylidene)decahydronaphtho[2,3-b]furan-2(3H)-one		chebi:37667		kegg	C09484;	;hmdb	HMDB35934;	;formula	C15H20O2;	;cas	470-17-7;	;pmid	24520052	23881702	22799093	22532787	1444579	20658657;	;knapsack	C00003306;	;reaxys	13402
chebi:104226				2-(dicyclohexylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		C23H34N2O	YJGMGNKJGNMJOH-UHFFFAOYSA-N	InChI=1S/C23H34N2O/c26-23(24-16-15-19-9-7-8-10-20(19)17-24)18-25(21-11-3-1-4-12-21)22-13-5-2-6-14-22/h7-10,21-22H,1-6,11-18H2	C1CCC(CC1)N(CC(=O)N2CCC3=CC=CC=C3C2)C4CCCCC4	354.530				lincs	LSM-15590;	;formula	C23H34N2O
chebi:128539				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		InChI=1S/C24H31Cl2N3O5S/c1-15-11-29(16(2)14-30)24(31)18-6-5-7-21(27-35(4,32)33)23(18)34-22(15)13-28(3)12-17-8-9-19(25)20(26)10-17/h5-10,15-16,22,27,30H,11-14H2,1-4H3/t15-,16+,22-/m1/s1	C24H31Cl2N3O5S	544.493	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	DFZXWWYSPBEGFY-ZMPRRUGASA-N		chebi:35358		lincs	LSM-40093;	;formula	C24H31Cl2N3O5S
chebi:55341				1-((4-hydroxy-3-nitrophenyl)acetoxy)pyrrolidine-2,5-dione		InChI=1S/C12H10N2O7/c15-9-2-1-7(5-8(9)14(19)20)6-12(18)21-13-10(16)3-4-11(13)17/h1-2,5,15H,3-4,6H2	C12H10N2O7	294.21700	WXEZCVSZMLAVNV-UHFFFAOYSA-N	NP-O-succinimide ester	Oc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1[N+]([O-])=O	4-hydroxy-3-nitrobenzeneacetic acid 2,5-dioxo-1-pyrrolidinyl ester	4-hydroxy-3-nitrobenzeneacetic acid, 2,5-dioxo-1-pyrrolidinyl ester	1-[2-(4-hydroxy-3-nitrophenyl)acetoxy]pyrrolidine-2,5-dione	4-hydroxy-3-nitrophenylacetyl-O-succinimide ester	NP-O-succinimide	1-[[(4-hydroxy-3-nitrophenyl)acetyl]oxy]-2,5-pyrrolidinedione	NP-O-Su	1-((4-hydroxy-3-nitrophenyl)acetoxy)-2,5-pyrrolidinedione		chebi:86421	chebi:53165		cas	75679-31-1;	;pmid	18432796	6969772	6972973	6967910	6183362;	;formula	C12H10N2O7;	;reaxys	15492433
chebi:93753				1-[4-[[2-(2-amino-5-pyrimidinyl)-7-methyl-4-(4-morpholinyl)-6-thieno[3,2-d]pyrimidinyl]methyl]-1-piperazinyl]-2-hydroxy-1-propanone		YOVVNQKCSKSHKT-UHFFFAOYSA-N	InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)	C23H30N8O3S	CC1=C(SC2=C1N=C(N=C2N3CCOCC3)C4=CN=C(N=C4)N)CN5CCN(CC5)C(=O)C(C)O	498.603				lincs	LSM-4257;	;formula	C23H30N8O3S
chebi:96149				1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)N=N2)[C@@H](C)CO	XVJRXGRWNAMAGP-RNHFSVANSA-N	508.614	InChI=1S/C27H36N6O4/c1-19-14-33(20(2)17-34)26(35)12-7-13-32-15-22(29-30-32)18-37-25(19)16-31(3)27(36)28-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,15,19-20,25,34H,7,12-14,16-18H2,1-3H3,(H,28,36)/t19-,20+,25+/m1/s1	C27H36N6O4		chebi:24995		lincs	LSM-7528;	;formula	C27H36N6O4
chebi:28503		chebi:5365	chebi:24251		gitoxin		Gitoxin	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1	C41H64O14	InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,26-,27+,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1	Gitoxigenin 3-O-tridigitoxoside	LKRDZKPBAOKJBT-CNPIRKNPSA-N	780.93850	3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14,16beta-dihydroxy-5beta-card-20(22)-enolide		chebi:38092		cas	4562-36-1;	;kegg	C08866;	;knapsack	C00003622;	;formula	C41H64O14
chebi:90796				D-erythrulose 4-phosphate(2-)		O(C[C@H](C(CO)=O)O)P([O-])(=O)[O-]	C4H7O7P	D-erythrulose 4-phosphate	WUVPHPUDYOVMOE-SCSAIBSYSA-L	198.068	InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h4-5,7H,1-2H2,(H2,8,9,10)/p-2/t4-/m1/s1	(2R)-2,4-dihydroxy-3-oxobutyl phosphate				pmid	26560079;	;formula	C4H7O7P
chebi:57379				palmitoyl-CoA(4-)		C37H62N7O17P3S	InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t26-,30-,31-,32+,36-/m1/s1	MNBKLUUYKPBKDU-BBECNAHFSA-J	3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(hexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)	CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	hexadecanoyl-CoA	1001.91100		chebi:83139	chebi:77332		formula	C37H62N7O17P3S
chebi:106724				(4R,7R,8R)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		InChI=1S/C23H36N4O5/c1-7-10-24-23(30)27-12-15(2)21(31-6)13-26(5)22(29)19-11-18(25-17(4)28)8-9-20(19)32-14-16(27)3/h8-9,11,15-16,21H,7,10,12-14H2,1-6H3,(H,24,30)(H,25,28)/t15-,16-,21+/m1/s1	448.557	ISTJSGUPMUQIIL-ZOCZFRKYSA-N	C23H36N4O5	CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C)OC[C@H]1C)C)OC)C		chebi:24995		lincs	LSM-18080;	;formula	C23H36N4O5
chebi:83794				3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA(4-)		C[C@@H]([C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	PBSYGNWZDBQCKM-MMYXXXJSSA-J	3-HSBNC-CoA(4-)	C43H60N7O19P3S	1103.96000	3-hydroxy-9-oxo-9,10-seco-23,24-bisnor-1,3,5-cholatrienoyl-CoA	InChI=1S/C43H64N7O19P3S/c1-23-6-8-26(51)18-25(23)7-9-27-29-11-10-28(43(29,5)14-12-30(27)52)24(2)41(57)73-17-16-45-32(53)13-15-46-39(56)36(55)42(3,4)20-66-72(63,64)69-71(61,62)65-19-31-35(68-70(58,59)60)34(54)40(67-31)50-22-49-33-37(44)47-21-48-38(33)50/h6,8,18,21-22,24,27-29,31,34-36,40,51,54-55H,7,9-17,19-20H2,1-5H3,(H,45,53)(H,46,56)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-4/t24-,27-,28+,29-,31+,34+,35+,36-,40+,43+/m0/s1	3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-coenzyme A(4-)		chebi:131622		pmid	24244004	21987574;	;formula	C43H60N7O19P3S
chebi:129495				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	584.630	RUOZLMFIBHXSJW-UMQWNRPGSA-N	C31H35F3N4O4	InChI=1S/C31H35F3N4O4/c1-20-16-38(21(2)19-39)29(40)26-15-25(36-30(41)35-24-7-5-4-6-8-24)13-14-27(26)42-28(20)18-37(3)17-22-9-11-23(12-10-22)31(32,33)34/h4-15,20-21,28,39H,16-19H2,1-3H3,(H2,35,36,41)/t20-,21-,28-/m1/s1				lincs	LSM-41046;	;formula	C31H35F3N4O4
chebi:18237		chebi:5431	chebi:24314		glutamic acid		147.12930	2-Aminoglutaric acid	Glutaminic acid	WHUUTDBJXJRKMK-UHFFFAOYSA-N	glutamic acid	E	C5H9NO4	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)	Glutamate	2-aminopentanedioic acid	NC(CCC(O)=O)C(O)=O	DL-Glutamic acid	Glutamic acid	DL-Glutaminic acid	Glu	Glutaminsaeure		chebi:33704		wikipedia	Glutamic_acid;	;beilstein	1723799;	;kegg	D04341	C00302;	;formula	C5H9NO4;	;gmelin	101971;	;cas	617-65-2;	;reaxys	1723799;	;knapsack	C00019577	C00001358;	;pmid	15739367	24984001	24616376	17190852
chebi:46994				D-arabinopyranose		SRBFZHDQGSBBOR-ZRMNMSDTSA-N	D-arabinose	O[C@@H]1COC(O)[C@@H](O)[C@@H]1O	150.12990	InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m1/s1	C5H10O5	D-arabinopyranose		chebi:17108		beilstein	2039533;	;kegg	C00216;	;formula	C5H10O5;	;cas	28697-53-2	10323-20-3;	;pmid	19913595;	;reaxys	2039533
chebi:27426		chebi:22820	chebi:10425		beta-L-rhamnoside		beta-L-Rhamnoside	C[C@@H]1O[C@H](O[*])[C@H](O)[C@H](O)[C@H]1O	163.14850	beta-L-rhamnosides	6-deoxy-beta-L-mannopyranoside	C6H11O5R				kegg	C02605;	;formula	C6H11O5R
chebi:117361				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C21H25N3O6S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=NC=C4	447.507	InChI=1S/C21H25N3O6S/c1-31(27,28)24-14-2-3-18-16(8-14)17-9-15(29-19(12-25)21(17)30-18)10-20(26)23-11-13-4-6-22-7-5-13/h2-8,15,17,19,21,24-25H,9-12H2,1H3,(H,23,26)/t15-,17+,19-,21-/m1/s1	IMSLJZJFFZYXRC-UKHYVGRKSA-N		chebi:35358		lincs	LSM-28810;	;formula	C21H25N3O6S
chebi:78355		chebi:78788		1-(1Z-alkenyl)-2-acyl-sn-glycero-3-phospho-L-serine(1-)		310.17510	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO\\C=C/[*])OC([*])=O)C([O-])=O	1-O-(1Z-alkenyl)-2-acyl-sn-glycero-3-phospho-L-serine	C9H13NO9PR2		chebi:65220	chebi:78882		formula	C9H13NO9PR2
chebi:15777		chebi:20464	chebi:12039		4-oxocyclohexanecarboxylate		141.14456	[O-]C(=O)C1CCC(=O)CC1	InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)/p-1	4-Oxocyclohexanecarboxylate	C7H9O3	OWLXUYGCLDGHJJ-UHFFFAOYSA-M	4-oxocyclohexanecarboxylate	4-ketocyclohexanecarboxylate		chebi:35974		kegg	C03767;	;formula	C7H9O3
chebi:129574				LSM-41125		InChI=1S/C22H29N3O5/c1-14-21(26)24(2)10-9-16-6-8-19(28-4)20(30-16)13-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16+,19-,20+/m0/s1	415.484	C[C@H]1C(=O)N(CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	QGQQBUILFZGYME-SOHDHNSJSA-N	C22H29N3O5		chebi:24995		lincs	LSM-41125;	;formula	C22H29N3O5
chebi:84992				3-methylpalmitoyl-CoA		InChI=1S/C38H68N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(2)21-29(47)66-20-19-40-28(46)17-18-41-36(50)33(49)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-32(61-63(51,52)53)31(48)37(60-27)45-25-44-30-34(39)42-24-43-35(30)45/h24-27,31-33,37,48-49H,5-23H2,1-4H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t26?,27-,31-,32-,33+,37-/m1/s1	ZLODFYCZPXYUFC-JKWRZQDASA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylhexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}	3-methylhexadecanoyl-CoA	3-methylpalmitoyl-coenzyme A	C38H68N7O17P3S	3-methylhexadecanoyl-coenzyme A	1019.97000	CCCCCCCCCCCCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:33184	chebi:25271		pmid	10744784;	;formula	C38H68N7O17P3S
chebi:85673				oleocanthal		2-(4-hydroxyphenyl)ethyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate	C17H20O5	deacetoxy ligstroside aglycon	CC=C(C=O)[C@@H](CC=O)CC(=O)OCCc1ccc(O)cc1	304.33770	VPOVFCBNUOUZGG-HNNXBMFYSA-N	(-)-deacetoxy ligstroside aglycon	(-)-deacetoxy ligstroside aglycone	deacetoxy ligstroside aglycone	(-)-oleocanthal	InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/t15-/m0/s1		chebi:33308	chebi:51688	chebi:38124		cas	289030-99-5;	;wikipedia	Oleocanthal;	;pmid	21248124	17685574	16136122	23414128	23703283	23044226	21443487	19631677	19549281	23521677	22988908	24849787	25922082	12590491	25306330	25236241	25448758	25019344	21894330	21328179	21391116	23116297	22000808	19166297	16397870	20161637	19273462	20201078;	;formula	C17H20O5;	;reaxys	10180050
chebi:109162				N-(3-fluoro-4-methylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide		CC1=C(C=C(C=C1)NS(=O)(=O)C2=CC3=C(C=C2)N(C(=O)O3)C)F	InChI=1S/C15H13FN2O4S/c1-9-3-4-10(7-12(9)16)17-23(20,21)11-5-6-13-14(8-11)22-15(19)18(13)2/h3-8,17H,1-2H3	FEEMTNADXWMRDR-UHFFFAOYSA-N	C15H13FN2O4S	336.340				lincs	LSM-20559;	;formula	C15H13FN2O4S
chebi:117712				4,4,4-trifluoro-N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)41(5,37)38/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19+,20-,24+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	609.701	C27H42F3N3O7S	ZPGALQDMRVAORJ-ZSTWQFLISA-N		chebi:24995		lincs	LSM-29161;	;formula	C27H42F3N3O7S
chebi:37504				anthrarobin		3,4-dihydroxyanthranol	anthrarobin	anthracene-1,2,10-triol	C14H10O3	TZIQWQARHPGHIG-UHFFFAOYSA-N	InChI=1S/C14H10O3/c15-12-6-5-10-11(14(12)17)7-8-3-1-2-4-9(8)13(10)16/h1-7,15-17H	226.22740	Oc1ccc2c(O)c3ccccc3cc2c1O	3,4,9-trihydroxyanthracene	1,2,10-anthratriol	1,2,10-trihydroxyanthracene		chebi:37505		beilstein	3531675;	;cas	577-33-3;	;pmid	15424984	1650428	8565505	14331066;	;formula	C14H10O3
chebi:70614				conferol, (rel)-		[H][C@]12C(=O)C=C(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@@]1(C)CC[C@H](O)C2(C)C	396.47610	InChI=1S/C24H28O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,11-12,17,20,22,26H,9-10,13H2,1-4H3/t17-,20+,22-,24-/m1/s1	C24H28O5	HIQLOIOGTRDMIW-LWSJSWBQSA-N	rel-7-[[(1R,4aS,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]chromen-2-one				pmid	20961138;	;formula	C24H28O5
chebi:76154				flunoxaprofen		285.26980	(2S)-2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]propanoic acid	(S)-2-(4-Fluorophenyl)-alpha-methyl-5-benzoxazoleacetic acid	flunoxaprofene	C[C@H](C(O)=O)c1ccc2oc(nc2c1)-c1ccc(F)cc1	flunoxaprofen	ARPYQKTVRGFPIS-VIFPVBQESA-N	C16H12FNO3	flunoxaprofeno	(S)-(+)-Flunoxaprofen	InChI=1S/C16H12FNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)/t9-/m0/s1	(+)-2-(p-Fluorophenyl)-alpha-methyl-5-benzoxazoleacetic acid	flunoxaprofenum		chebi:25384		wikipedia	Flunoxaprofen;	;kegg	D07219;	;formula	C16H12FNO3;	;cas	66934-18-7;	;reaxys	6871045;	;pmid	3401272	8985978	19773537	1686227	2748505	19786506	1950816	2671808	3596866	3403103	3888865	3836872	2626206	3670687	2533024	3627532	3196413	3566853	1469334	19370733	4018949	2762365
chebi:110141				(2S)-2-[(4S,5S)-5-[(dimethylamino)methyl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		WPCNIHGKOXVEOP-ABSDTBQOSA-N	408.557	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@@H]1CN(C)C)[C@@H](C)CO	C21H32N2O4S	InChI=1S/C21H32N2O4S/c1-15(2)7-8-18-9-10-21-19(11-18)27-20(13-22(5)6)16(3)12-23(17(4)14-24)28(21,25)26/h9-11,15-17,20,24H,12-14H2,1-6H3/t16-,17-,20+/m0/s1		chebi:35618		lincs	LSM-21568;	;formula	C21H32N2O4S
chebi:89109				PC(20:3(5Z,8Z,11Z)/18:1(11Z))		InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h17,19-20,22,25-26,30,32,44H,6-16,18,21,23-24,27-29,31,33-43H2,1-5H3/b19-17-,22-20-,26-25-,32-30-/t44-/m1/s1	PC(38:4)	Phosphatidylcholine(20:3w9/18:1w7)	Phosphatidylcholine(20:3n9/18:1n7)	PC aa C38:4	PC(20:3w9/18:1w7)	Phosphatidylcholine(38:4)	GPCho(20:3w9/18:1w7)	Lecithin	Phosphatidylcholine(20:3/18:1)	C46H84NO8P	PC(20:3n9/18:1n7)	GPCho(38:4)	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(20:3n9/18:1n7)	GPCho(20:3/18:1)	(2-{[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	810.137	PIOANQACZQFPEA-UKBQUFHJSA-N	PC(20:3/18:1)	1-Meadoyl-2-vaccenoyl-sn-glycero-3-phosphocholine		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08367;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO8P;	;pmid	24023812
chebi:66181				sch 642305		[H][C@@]12CC(=O)O[C@@H](C)CCCC[C@@]1([H])C(=O)C=C[C@@H]2O	WTQWDNIIFGEBSZ-WGBDABJCSA-N	C14H20O4	252.30620	(+)-sch 642305	(4S,8aR,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-2H-3-benzoxecine-2,9(1H)-dione	InChI=1S/C14H20O4/c1-9-4-2-3-5-10-11(8-14(17)18-9)13(16)7-6-12(10)15/h6-7,9-11,13,16H,2-5,8H2,1H3/t9-,10+,11+,13-/m0/s1		chebi:63944	chebi:51689		pmid	17429757	19420701	14695789;	;formula	C14H20O4;	;reaxys	9780683
chebi:15573		chebi:19469	chebi:172	chebi:10849	chebi:19470		(2-aminoethyl)phosphonic acid		QQVDJLLNRSOCEL-UHFFFAOYSA-N	(2-Aminoethane)phosphonic acid	NCCP(O)(O)=O	2-aminoethylphosphonate	125.06362	beta-Aminoethylphosphonic acid	InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)	(2-Aminoethyl)phosphonate	Aminoethylphosphonic acid	Ciliatine	(2-aminoethyl)phosphonic acid	C2H8NO3P	2-Aminoethylphosphonate	Phosphonoethylamine				cas	2041-14-7;	;pdbechem	P7I;	;kegg	C03557;	;hmdb	HMDB11747;	;formula	C2H8NO3P;	;metacyc	CPD-1106;	;reaxys	1098879;	;pmid	4963810	21108683	6056747	4385371
chebi:120347				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3-oxanyl]cyclobutanecarboxamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3CCC3	InChI=1S/C21H30N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,14,16-19,24H,5,8-13H2,1H3,(H,22,25)(H,23,26)/t14-,17-,18+,19-/m0/s1	C21H30N2O4	PHXITHQOKRDDQC-FZDIXFNVSA-N	374.475				lincs	LSM-31790;	;formula	C21H30N2O4
chebi:61925				alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)		alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate	alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol	C96H164N2O67P2(C5H8)n	D-Glc-alpha-(1->3)-D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol		chebi:15926		pmid	15987956	19929855	15044395;	;formula	C96H164N2O67P2(C5H8)n
chebi:70714				ceftaroline fosamil acetate monohydrate		KRWPPVCZNGQQHZ-IINIBMQSSA-N	O.CC(O)=O.[H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\\c1nsc(NP(O)(O)=O)n1)C([O-])=O	(6R,7R)-7-({(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl}amino)-3-{[4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate acetate--water (1/1)	Teflaro	ceftaroline fosamil	762.75200	C24H27N8O11PS4	Ceftaroline fosamil acetate hydrate	InChI=1S/C22H21N8O8PS4.C2H4O2.H2O/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10;1-2(3)4;/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37);1H3,(H,3,4);1H2/b26-13-;;/t14-,19-;;/m1../s1				cas	400827-55-6	866021-48-9;	;kegg	D08884;	;pmid	22779432	21115455	22985880	21482565	23065389	22330908	22058102	21482566	22314524	21162631	22594846	22797874	21252841	21115454	22009993	22903949	21482570	21482568;	;formula	C24H27N8O11PS4
chebi:107776				1-(1,3-benzodioxol-5-yl)-N-(1-prop-2-enyl-2-benzimidazolyl)methanimine		305.331	InChI=1S/C18H15N3O2/c1-2-9-21-15-6-4-3-5-14(15)20-18(21)19-11-13-7-8-16-17(10-13)23-12-22-16/h2-8,10-11H,1,9,12H2	C18H15N3O2	DOEIFGVWGAWEPM-UHFFFAOYSA-N	C=CCN1C2=CC=CC=C2N=C1N=CC3=CC4=C(C=C3)OCO4				lincs	LSM-19153;	;formula	C18H15N3O2
chebi:103996				N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[methyl-(phenylmethyl)sulfamoyl]benzamide		InChI=1S/C28H30N4O5S2/c1-30(2)14-7-15-32(28-29-23-16-24-25(37-19-36-24)17-26(23)38-28)27(33)21-10-12-22(13-11-21)39(34,35)31(3)18-20-8-5-4-6-9-20/h4-6,8-13,16-17H,7,14-15,18-19H2,1-3H3	C28H30N4O5S2	CN(C)CCCN(C1=NC2=CC3=C(C=C2S1)OCO3)C(=O)C4=CC=C(C=C4)S(=O)(=O)N(C)CC5=CC=CC=C5	566.695	VKMRRUWBTJCRHK-UHFFFAOYSA-N		chebi:35358		lincs	LSM-15350;	;formula	C28H30N4O5S2
chebi:69549				7-demethoxyegonol oleate		CCCCCCCC\\C=C/CCCCCCCC(=O)OCCCc1ccc2oc(cc2c1)-c1ccc2OCOc2c1	3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (9Z)-octadec-9-enoate	560.76330	InChI=1S/C36H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-36(37)38-24-17-18-29-20-22-32-31(25-29)27-34(41-32)30-21-23-33-35(26-30)40-28-39-33/h9-10,20-23,25-27H,2-8,11-19,24,28H2,1H3/b10-9-	GIGIGVBVJACSBJ-KTKRTIGZSA-N	C36H48O5		chebi:35748		pmid	21939219;	;formula	C36H48O5;	;reaxys	22007794
chebi:119306				LSM-30755		C30H34N2O5	FCGPHHIJUXAVKG-WENCSYSZSA-N	502.602	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C30H34N2O5/c1-21-17-32(22(2)19-33)29(34)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-36-28(21)18-31(3)30(35)37-24-12-5-4-6-13-24/h4-16,21-22,28,33H,17-20H2,1-3H3/t21-,22+,28+/m1/s1		chebi:35618		lincs	LSM-30755;	;formula	C30H34N2O5
chebi:59422				2-O-acetyl alpha-L-rhamnose		C8H14O6	2-O-acetyl-6-deoxy-alpha-L-mannopyranose	206.19320	C[C@@H]1O[C@@H](O)[C@H](OC(C)=O)[C@H](O)[C@H]1O	InChI=1S/C8H14O6/c1-3-5(10)6(11)7(8(12)13-3)14-4(2)9/h3,5-8,10-12H,1-2H3/t3-,5-,6+,7+,8+/m0/s1	JAMRSAWASNAFCK-IMSDGWMTSA-N	2-O-acetyl alpha-L-Rhap	2-O-acetyl-alpha-L-rhamnopyranose				pmid	2424840;	;formula	C8H14O6
chebi:72043				phosphatidylserine 30:0(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	phosphatidylserine(30:0)	PS 30:0	706.9075	C36H69NO10P	PS(30:0)		chebi:57262		formula	C36H69NO10P
chebi:108622				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	C28H35Cl2N5O5S	InChI=1S/C28H35Cl2N5O5S/c1-18-12-35(19(2)16-36)28(37)11-21-10-22(32-41(38,39)27-15-34(4)17-31-27)6-8-25(21)40-26(18)14-33(3)13-20-5-7-23(29)24(30)9-20/h5-10,15,17-19,26,32,36H,11-14,16H2,1-4H3/t18-,19-,26-/m1/s1	VWQPHETXZDMYNJ-LJKQEARRSA-N	624.581		chebi:35358		lincs	LSM-20022;	;formula	C28H35Cl2N5O5S
chebi:38508				methiocarb		4-Methylthio-3,5-dimethylphenyl methylcarbamate	4-Methylthio-3,5-xylyl methylcarbamate	mesurol	4-Methylmercapto-3,5-dimethylphenyl N-methylcarbamate	4-Methylmercapto-3,5-xylyl methylcarbamate	3,5-dimethyl-4-(methylsulfanyl)phenyl methylcarbamate	3,5-Dimethyl-4-methylthiophenyl N-methylcarbamate	CNC(=O)Oc1cc(C)c(SC)c(C)c1	3,5-Dimethyl-4-(methylthio)phenol methylcarbamate	C11H15NO2S	YFBPRJGDJKVWAH-UHFFFAOYSA-N	3,5-Dimethyl-4-(methylthio)phenyl methylcarbamate	225.30834	InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)		chebi:23003	chebi:35683		wikipedia	Methiocarb;	;beilstein	1881431;	;kegg	C18651;	;formula	C11H15NO2S;	;pesticides	methiocarb;	;cas	2032-65-7;	;pmid	22623520	19270930	24380738	9197969;	;reaxys	1881431
chebi:83752				(2S,3R)-cyproconazole		291.77600	C[C@H](C1CC1)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1	(2S,3R)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol	UFNOUKDBUJZYDE-ABAIWWIYSA-N	C15H18ClN3O	InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3/t11-,15+/m1/s1		chebi:83748		formula	C15H18ClN3O
chebi:100749				[(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(1-piperidinyl)methanone		InChI=1S/C31H36FN3O3S/c1-31(2,3)39(38)35-20-23-19-26(30(37)34-15-7-4-8-16-34)33-29(28(23)27(35)14-17-36)22-11-9-10-21(18-22)24-12-5-6-13-25(24)32/h5-6,9-13,18-19,27,36H,4,7-8,14-17,20H2,1-3H3/t27-,39-/m0/s1	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=CC=C4F)C(=O)N5CCCCC5	LDKZHRSADHZSDU-XGFTYPEHSA-N	549.701	C31H36FN3O3S				lincs	LSM-12123;	;formula	C31H36FN3O3S
chebi:51797		chebi:51796	chebi:42519		6alpha-[(S)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylate		6alpha-[(1S)-1-hydroxyethyl]-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylate	HGGAKXAHAYOLDJ-QMWPFBOUSA-M	C12H14NO5S	(5R,6S)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate	[H][C@@]1(CCCO1)C1=C(N2C(=O)[C@]([H])([C@H](C)O)[C@@]2([H])S1)C([O-])=O	InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/p-1/t5-,6+,7-,11+/m0/s1	284.30930		chebi:51791		pdbechem	FRO;	;formula	284.30930	C12H14NO5S
chebi:86766				lignin cw compound-2076		C27H28O9	496.173332476	ONJHONBZNIGOSS-TXIFHQBJSA-N	InChI=1S/C27H28O9/c1-32-20-6-4-5-7-21(20)36-24(16-35-25(29)13-10-17-8-11-19(28)12-9-17)26(30)18-14-22(33-2)27(31)23(15-18)34-3/h4-15,24,26,28,30-31H,16H2,1-3H3/b13-10+/t24-,26-/m1/s1	COC1=CC=CC=C1O[C@H](COC(\\C=C\\C2=CC=C(C=C2)O)=O)[C@@H](C3=CC(=C(C(=C3)OC)O)OC)O		chebi:36087		formula	C27H28O9
chebi:89516				PC(14:0/22:1(13Z))		Phosphatidylcholine(36:1)	PC(14:0/22:1)	C44H86NO8P	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	LOVKBDFNFACEND-HSEDGGQWSA-N	788.131	Lecithin	InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h19-20,42H,6-18,21-41H2,1-5H3/b20-19-/t42-/m1/s1	GPCho(14:0/22:1w9)	Phosphatidylcholine(14:0/22:1)	GPCho(14:0/22:1n9)	PC(36:1)	1-Myristoyl-2-erucoyl-sn-glycero-3-phosphocholine	PC(14:0/22:1w9)	PC(14:0/22:1n9)	Phosphatidylcholine(14:0/22:1n9)	GPCho(14:0/22:1)	Phosphatidylcholine(14:0/22:1w9)	GPCho(36:1)	(2-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	PC aa C36:1		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07887;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H86NO8P;	;pmid	24023812
chebi:74209				N-octacosanoyl-4-hydroxy-15-methylhexadecasphinganine		710.20830	QXSXQQLHDLQYNB-LKFPOFNCSA-N	C45H91NO4	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]octacosanamide	InChI=1S/C45H91NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-33-36-39-44(49)46-42(40-47)45(50)43(48)38-35-32-29-27-26-28-31-34-37-41(2)3/h41-43,45,47-48,50H,4-40H2,1-3H3,(H,46,49)/t42-,43+,45-/m0/s1		chebi:71234		formula	C45H91NO4
chebi:77683				1,2-dioleoyl-3-linoleoyl-sn-glycerol		TAG(18:1/18:1/18:2)	TAG(18:1omega9/18:1omega9/18:2omega6)	TG(18:1n9/18:1n9/18:2n6)	TG(54:4)	Triacylglycerol(18:1/18:1/18:2)	JTMWOTXEVWLTTO-YKZMILTLSA-N	1-Oleoyl-2-oleoyl-3-linoleoyl-glycerol	Tracylglycerol(54:4)	C57H102O6	TG(18:1/18:1/18:2)	TG(18:1omega9/18:1omega9/18:2omega6)	InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25-30,54H,4-15,17-18,20-24,31-53H2,1-3H3/b19-16-,28-25-,29-26-,30-27-/t54-/m0/s1	1,2-di-(9Z)-octadecenoyl-3-(9Z,12Z)-octadecadienoyl-sn-glycerol	Triacylglycerol(18:1n9/18:1n9/18:2n6)	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	TAG(18:1n9/18:1n9/18:2n6)	883.41620	(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate	TG(18:1(9Z)/18:1(9Z)/18:2(9Z,12Z))	TAG(54:4)	Triacylglycerol(18:1omega9/18:1omega9/18:2omega6)		chebi:64615		hmdb	HMDB05455;	;formula	C57H102O6;	;lipid_maps_instance	LMGL03010288
chebi:117222				3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine		C17H22N4	C1CCC2=NN=C(N2CC1)CN3CCCC4=CC=CC=C43	VPIIZRMCXVWXNW-UHFFFAOYSA-N	282.384	InChI=1S/C17H22N4/c1-2-10-16-18-19-17(21(16)12-5-1)13-20-11-6-8-14-7-3-4-9-15(14)20/h3-4,7,9H,1-2,5-6,8,10-13H2				lincs	LSM-28671;	;formula	C17H22N4
chebi:77792				(S)-tetrindole hydrochloride		InChI=1S/C20H26N2.ClH/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18;/h9-10,13-14,18,21H,1-8,11-12H2;1H/t18-;/m0./s1	NDSGWNVNYIVEKU-FERBBOLQSA-N	(3aS)-8-cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazol-3-ium chloride	330.89500	(3aS)-8-cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole hydrochloride	Cl.C1CCC(CC1)c1ccc2n3CCN[C@H]4CCCc(c34)c2c1	(S)-tetrindole.HCl	C20H27ClN2	(S)-(+)-tetrindole hydrochloride	(S)-(+)-tetrindole monohydrochloride	(S)-(+)-tetrindole.HCl	(S)-tetrindole monohydrochloride				reaxys	7419704;	;formula	C20H27ClN2
chebi:15488		chebi:12863	chebi:20132	chebi:1603	chebi:11860		trans-3-methylglutaconyl-CoA		InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h8,12-13,15,20-22,26,39-40H,4-7,9-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b14-8+/t15-,20-,21-,22+,26-/m1/s1	C27H42N7O19P3S	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3E)-4-carboxy-3-methylbut-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(E)-3-Methylglutaconyl-1-CoA	ZMMFWDHIXCPOHZ-XRYKKJIBSA-N	trans-3-Methylglutaconyl-CoA	C\\C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)=C/C(O)=O	893.64544	3-Methylglutaconyl-CoA		chebi:24311		kegg	C03231;	;formula	C27H42N7O19P3S
chebi:17139		chebi:2236	chebi:12237	chebi:20758		6-O-sulfo-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->3)-1-O-alkyl-2-O-acylglycerol		O[C@H]1[C@H](O)[C@@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](OCC(CO[*])OC([*])=O)[C@@H]1O	C22H36O22SR2	6-Sulfo-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,3-1-O-alkyl-2-O-acylglycerol	684.57300		chebi:37909		kegg	C04920;	;formula	C22H36O22SR2
chebi:28120		chebi:21290	chebi:6216		L-fructose		180.15588	L-arabino-hexulose	L-arabino-Hexulose	C6H12O6	L-Fructose	L-fructose	L-Fru		chebi:28757		cas	7776-48-9;	;kegg	C01719;	;formula	C6H12O6
chebi:86123				1-[(6Z,9Z,12Z)-octadecatrienoyl]-2-[(9Z)-octadecenoyl]-snglycero-3-phosphocholine		(2R)-3-{[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	GPCho(18:3n6/18:1n9)	PC(18:3/18:1)	Phosphatidylcholine(18:3n6/18:1n9)	PC(18:3w6/18:1w9)	PC(18:3n6/18:1n9)	C44H80NO8P	GPCho(18:3/18:1)	Phosphatidylcholine(18:3w6/18:1w9)	PC(18:3(6Z,9Z,12Z)/18:1(9Z))	GPCho(18:3w6/18:1w9)	782.08170	NKQPOVROGSWLTO-NVPMBMBWSA-N	1-gamma-Linolenoyl-2-oleoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:3/18:1)	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\\C=C/C\\C=C/C\\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,26,28,42H,6-13,15,17-19,24-25,27,29-41H2,1-5H3/b16-14-,22-20-,23-21-,28-26-/t42-/m1/s1		chebi:64520		hmdb	HMDB08170;	;formula	C44H80NO8P;	;lipid_maps_instance	LMGP01011652
chebi:105509				3-[[2-furanyl(oxo)methyl]amino]-1H-indole-2-carboxylic acid ethyl ester		C16H14N2O4	InChI=1S/C16H14N2O4/c1-2-21-16(20)14-13(10-6-3-4-7-11(10)17-14)18-15(19)12-8-5-9-22-12/h3-9,17H,2H2,1H3,(H,18,19)	298.294	LPXKYNWQXZMLJC-UHFFFAOYSA-N	CCOC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)C3=CC=CO3		chebi:46867		lincs	LSM-16872;	;formula	C16H14N2O4
chebi:132008				5,10-dihydrophenazine		182.222	C12H10N2	C1=CC=CC2=C1NC=3C=CC=CC3N2	5,10-dihydrophenazine	InChI=1S/C12H10N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8,13-14H	IVURTNNWJAPOML-UHFFFAOYSA-N				pmid	27299721;	;reaxys	143802;	;formula	C12H10N2;	;metacyc	CPD-19109
chebi:66263				5,7,4'-trihydroxy-6,8-diprenylisoflavone		6,8-diisoprenyl-5,7,4'-trihydroxyisoflavone	8-prenylwighteone	8-(gamma,gamma-dimethylallyl)-wighteone	InChI=1S/C25H26O5/c1-14(2)5-11-18-22(27)19(12-6-15(3)4)25-21(23(18)28)24(29)20(13-30-25)16-7-9-17(26)10-8-16/h5-10,13,26-28H,11-12H2,1-4H3	5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-en-1-yl)-4H-chromen-4-one	6,8-diprenylgenistein	CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O	UCHYSPNEUSDFQR-UHFFFAOYSA-N	C25H26O5	406.47090		chebi:55465		cas	51225-28-6;	;reaxys	1357039;	;formula	C25H26O5;	;pmid	16441081
chebi:103747				1-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea		590.668	NGRSXEMLDRQNMH-URCPOSBSSA-N	InChI=1S/C32H38N4O7/c1-20-15-36(21(2)18-37)31(38)26-14-24(34-32(39)33-23-6-9-25(40-4)10-7-23)8-12-27(26)43-30(20)17-35(3)16-22-5-11-28-29(13-22)42-19-41-28/h5-14,20-21,30,37H,15-19H2,1-4H3,(H2,33,34,39)/t20-,21-,30-/m1/s1	C32H38N4O7	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO				lincs	LSM-15091;	;formula	C32H38N4O7
chebi:111667				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclohexanecarboxamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	InChI=1S/C31H42N4O6/c1-20-17-35(21(2)19-36)30(38)25-11-8-12-26(33-29(37)22-9-6-5-7-10-22)28(25)41-27(20)18-34(3)31(39)32-23-13-15-24(40-4)16-14-23/h8,11-16,20-22,27,36H,5-7,9-10,17-19H2,1-4H3,(H,32,39)(H,33,37)/t20-,21+,27+/m0/s1	LSKFJJLXCXBANC-FYQCMVGJSA-N	C31H42N4O6	566.690				lincs	LSM-23081;	;formula	C31H42N4O6
chebi:30675				(dimethylcarbamoyl)ferrocene		XIOJZNOMZKFSCW-UHFFFAOYSA-N	InChI=1S/C8H10NO.C5H5.Fe/c1-9(2)8(10)7-5-3-4-6-7;1-2-4-5-3-1;/h3-6H,1-2H3;1-5H;	257.10934	C13H15FeNO	(dimethylcarbamoyl)ferrocene	CN(C)C(=O)C12C3C4C5C1[Fe]23451234C5C1C2C3C45				gmelin	29681;	;formula	C13H15FeNO
chebi:118346				N-[(2S,3S,6S)-6-[2-[[(4-chloroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide		C20H24ClN5O4	OWGSILQKVGHWMO-XYJFISCASA-N	C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)NC2=CC=C(C=C2)Cl)CO)NC(=O)C3=NC=CN=C3	InChI=1S/C20H24ClN5O4/c21-13-1-3-14(4-2-13)25-20(29)24-8-7-15-5-6-16(18(12-27)30-15)26-19(28)17-11-22-9-10-23-17/h1-4,9-11,15-16,18,27H,5-8,12H2,(H,26,28)(H2,24,25,29)/t15-,16-,18+/m0/s1	433.889				lincs	LSM-29795;	;formula	C20H24ClN5O4
chebi:85632				(9S,10R)-10-hydroxy-9-(phosphonooxy)octadecanoic acid		UELBXEKQONEDKM-SJORKVTESA-N	CCCCCCCC[C@@H](O)[C@H](CCCCCCCC(O)=O)OP(O)(O)=O	(9S,10R)-10-hydroxy-9-(phosphonooxy)stearic acid	396.45590	(9S,10R)-10-hydroxy-9-(phosphonooxy)octadecanoic acid	InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/t16-,17+/m1/s1	C18H37O7P		chebi:36952	chebi:35868		formula	C18H37O7P
chebi:76111				2'-[2-(5-phosphoribosyl)-5-phosphoribosyl]-5'-AMP		771.41030	2'-[2"-(1'''-ribosyl)-1"-ribosyl]adenosine 5',5",5'''-tris(phosphate)	Ado(P)-Rib(P)-Rib-P	5-O-phosphono-beta-D-ribofuranosyl-(1->2)-5-O-phosphono-beta-D-ribofuranosyl-(1->2)adenosine 5'-(dihydrogen phosphate)	C20H32N5O21P3	2'-[2"-(5'''-phosphoribosyl)-5"-phosphoribosyl]adenosine 5'-monophosphate	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	InChI=1S/C20H32N5O21P3/c21-16-9-17(23-4-22-16)25(5-24-9)18-14(11(27)7(42-18)2-40-48(33,34)35)45-20-15(12(28)8(44-20)3-41-49(36,37)38)46-19-13(29)10(26)6(43-19)1-39-47(30,31)32/h4-8,10-15,18-20,26-29H,1-3H2,(H2,21,22,23)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)/t6-,7-,8-,10-,11-,12-,13-,14-,15-,18-,19+,20+/m1/s1	HABJYFWBXSWFJZ-YVHOBCAJSA-N				pmid	6206890;	;formula	C20H32N5O21P3
chebi:94005				3,6-dimethoxy-2-phenyl-1-benzopyran-4-one		InChI=1S/C17H14O4/c1-19-12-8-9-14-13(10-12)15(18)17(20-2)16(21-14)11-6-4-3-5-7-11/h3-10H,1-2H3	COC1=CC2=C(C=C1)OC(=C(C2=O)OC)C3=CC=CC=C3	282.291	BZKORUNDAHVLAO-UHFFFAOYSA-N	C17H14O4		chebi:25698		lincs	LSM-4593;	;formula	C17H14O4
chebi:82916				3-(1H-indol-3-yl)propanoate		C11H10NO2	indolepropionate	3-(1H-indol-3-yl)propanoate	188.20310	[O-]C(=O)CCc1c[nH]c2ccccc12	InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)/p-1	GOLXRNDWAUTYKT-UHFFFAOYSA-M		chebi:35757		reaxys	3907068;	;formula	C11H10NO2
chebi:26986				threonine		C4H9NO3	Threonin	threonine		chebi:38263		cas	80-68-2;	;wikipedia	Threonine;	;beilstein	8204750;	;pmid	15221503	11379295	22264337;	;formula	C4H9NO3
chebi:108071				LSM-19448		InChI=1S/C18H23N3OS/c19-15-13-11-12-7-3-1-2-4-8-14(12)20-17(13)23-16(15)18(22)21-9-5-6-10-21/h11H,1-10,19H2	C18H23N3OS	C1CCCC2=C(CC1)C=C3C(=C(SC3=N2)C(=O)N4CCCC4)N	WNUSFJKCSANUJV-UHFFFAOYSA-N	329.461				lincs	LSM-19448;	;formula	C18H23N3OS
chebi:66275				tripterifordin		C20H30O3	Kauran-18-oic acid, 16,20-dihydroxy-, delta-lactone,(4alpha)-	KLMZPLYXGZZBCX-TYOHIEAGSA-N	C[C@]1(O)C[C@]23C[C@H]1CC[C@@H]2[C@@]12CCC[C@@](C)([C@H]1CC3)C(=O)OC2	hypodiolide A	(5beta,8alpha,13alpha)-16-hydroxy-18,20-epoxykauran-18-one	318.45040	InChI=1S/C20H30O3/c1-17-7-3-8-20(12-23-16(17)21)14(17)6-9-19-10-13(4-5-15(19)20)18(2,22)11-19/h13-15,22H,3-12H2,1-2H3/t13-,14-,15+,17+,18+,19+,20-/m1/s1		chebi:49193	chebi:26878		cas	139122-81-9;	;knapsack	C00041947;	;pmid	10579865	1602302	8328267;	;formula	C20H30O3;	;reaxys	8587307
chebi:116101				N,N-dimethyl-3-[(4-methylphenyl)thio]propanamide		LQYXSXYNJWKSML-UHFFFAOYSA-N	C12H17NOS	223.336	InChI=1S/C12H17NOS/c1-10-4-6-11(7-5-10)15-9-8-12(14)13(2)3/h4-7H,8-9H2,1-3H3	CC1=CC=C(C=C1)SCCC(=O)N(C)C		chebi:35683		lincs	LSM-27557;	;formula	C12H17NOS
chebi:71734				phosphatidylethanolamine 38:1		C43H84NO8P	774.1027	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O		chebi:64612		formula	C43H84NO8P
chebi:129586				(2R)-2-[(4R,5R)-8-(1-cyclohexenyl)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C22H34N2O4S/c1-16-13-24(17(2)15-25)29(26,27)22-11-10-19(18-8-6-5-7-9-18)12-20(22)28-21(16)14-23(3)4/h8,10-12,16-17,21,25H,5-7,9,13-15H2,1-4H3/t16-,17-,21+/m1/s1	422.583	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C)[C@H](C)CO	GXGOFMFIUNYHNH-LZJOCLMNSA-N	C22H34N2O4S		chebi:35618		lincs	LSM-41137;	;formula	C22H34N2O4S
chebi:84116				triprolidine		triprolidinum	CBEQULMOCCWAQT-WOJGMQOQSA-N	triprolidine	C19H22N2	Cc1ccc(cc1)C(=C/CN1CCCC1)\\c1ccccn1	(E)-2-[3-(1-pyrrolidinyl)-1-p-toluenepropenyl]pyridine	tripolidina	278.39140	2-[(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridine	trans-1-(2-pyridyl)-3-pyrrolidino-1-p-tolylprop-1-ene	trans-1-(4-methylphenyl)-1-(2-pyridyl)-3-pyrrolidinoprop-1-ene	trans-2-(3-(1-pyrrolidinyl)-1-p-tolylpropenyl)pyridine	InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+				wikipedia	Triprolidine;	;kegg	D08648;	;hmdb	HMDB14571;	;formula	C19H22N2;	;patent	US2712020	US2712023;	;cas	486-12-4;	;drugbank	DB00427;	;pmid	6509877	3944383	7258744	1362947	8529817	1362948;	;reaxys	87215
chebi:57580				diphthamide zwitterion		(2S)-3-{2-[(3S)-4-amino-4-oxo-3-(trimethylazaniumyl)butyl]-1H-imidazol-4-yl}-2-azaniumylpropanoate	FOOBQHKMWYGHCE-UWVGGRQHSA-O	C13H24N5O3	InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10-/m0/s1	C[N+](C)(C)[C@@H](CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C(N)=O	298.36080		chebi:35267		wikipedia	Diphthamide;	;formula	C13H24N5O3
chebi:81727				Disophenol		Oc1c(I)cc(cc1I)[N+]([O-])=O	UVGTXNPVQOQFQW-UHFFFAOYSA-N	390.90190	2,6-Diiod-4-nitrophenol	C6H3I2NO3	InChI=1S/C6H3I2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H		chebi:88306		cas	305-85-1;	;kegg	C18393;	;formula	C6H3I2NO3
chebi:73957				desmethyldescarbamoylnovobiocin(1-)		554.56510	demethyldecarbamoylnovobiocin(1-)	C29H32NO10	desmethyldescarbamoylnovobiocin	CC(C)=CCc1cc(ccc1O)C(=O)Nc1c([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(C)c2oc1=O	3-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]amino}-8-methyl-2-oxo-7-{[(2R,3R,4R,5R)-3,4,5-trihydroxy-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-2H-chromen-4-olate	ZCIRPBAEIIAERP-ZJTSJXPUSA-M	InChI=1S/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/p-1/t22-,23+,25+,28+/m0/s1				pmid	14694473	19857499;	;formula	C29H32NO10
chebi:80357				Linoleoyl-[acyl-carrier protein]		C18H31OS	(9Z,12Z)-Octadecadienoyl-[acyl-carrier protein]	(9Z,12Z)-Octadecadienoyl-ACP	Linoleoyl-ACP	295.50300	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)S[*]				kegg	C16160;	;formula	C18H31OS
chebi:34923				Pinacidil		Pinacidil	263.339	InChI=1S/C13H19N5.H2O/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11;/h5-8,10H,1-4H3,(H2,15,16,17,18);1H2	AFJCNBBHEVLGCZ-UHFFFAOYSA-N	O.CC(N\\C(NC#N)=N\\c1ccncc1)C(C)(C)C	C13H19N5.H2O				cas	85371-64-8;	;kegg	C13729	D05482;	;formula	C13H19N5.H2O
chebi:64269				(3S,6R)-6-hydroxy-3,7-dimethyloctanoic acid		CC(C)[C@H](O)CC[C@H](C)CC(O)=O	IQBGVZDRJBTLDN-DTWKUNHWSA-N	(3S,6R)-6-hydroxy-3,7-dimethyloctanoic acid	188.26400	C10H20O3	InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/t8-,9+/m0/s1		chebi:50451		pmid	11157238;	;formula	C10H20O3
chebi:101980				4-chloro-N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		C23H32Cl2N2O4S	C[C@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC	503.484	JYNGQINEBKOLSY-PMAPCBKXSA-N	InChI=1S/C23H32Cl2N2O4S/c1-17(13-27(18(2)16-28)14-19-7-5-6-8-22(19)25)23(31-4)15-26(3)32(29,30)21-11-9-20(24)10-12-21/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18-,23-/m1/s1		chebi:35358		lincs	LSM-13341;	;formula	C23H32Cl2N2O4S
chebi:106943				N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylmethanesulfonamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	513.692	InChI=1S/C25H43N3O6S/c1-18-15-28(19(2)17-29)25(30)22-14-21(26(4)5)11-12-23(22)34-20(3)10-8-9-13-33-24(18)16-27(6)35(7,31)32/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19+,20-,24-/m1/s1	ORDOAKKGIRZCMJ-ZBNTXBBCSA-N	C25H43N3O6S		chebi:24995		lincs	LSM-18297;	;formula	C25H43N3O6S
chebi:85757				triacylglycerol 58:6		935.4907	C61H106O6	TAG(58:6)	[*]C(=O)OCC(COC([*])=O)OC([*])=O	TG(58:6)		chebi:17855		formula	C61H106O6
chebi:130446				4-[[[(2R,3R)-8-[[4-(dimethylamino)-1-oxobutyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		NGHZCWRCBPRMGW-GNMOFYLKSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@H](C)CO	554.679	C30H42N4O6	InChI=1S/C30H42N4O6/c1-20-16-34(21(2)19-35)29(37)25-15-24(31-28(36)7-6-14-32(3)4)12-13-26(25)40-27(20)18-33(5)17-22-8-10-23(11-9-22)30(38)39/h8-13,15,20-21,27,35H,6-7,14,16-19H2,1-5H3,(H,31,36)(H,38,39)/t20-,21-,27+/m1/s1		chebi:22723		lincs	LSM-41995;	;formula	C30H42N4O6
chebi:80354				2,6-Dihydroxy-N-methylmyosmine		InChI=1S/C10H12N2O2/c1-12-6-2-3-8(12)7-4-5-9(13)11-10(7)14/h3-5H,2,6H2,1H3,(H2,11,13,14)	192.21450	C10H12N2O2	CN1CCC=C1c1ccc(O)nc1O	HYVACOFBTBHJLM-UHFFFAOYSA-N				kegg	C16151;	;formula	C10H12N2O2
chebi:81060				Epithienamycin C		C13H18N2O5S	VUDXUIMGYZQRKK-SKWCMTHISA-N	314.35700	C[C@H](O)[C@@H]1[C@H]2CC(SCCNC(C)=O)=C(N2C1=O)C(O)=O	InChI=1S/C13H18N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/t6-,8+,10+/m0/s1		chebi:46633		cas	63599-16-6;	;kegg	C17397;	;formula	C13H18N2O5S
chebi:31317				bufexamac		Bufexamic acid	Acide p-butoxyphenylacethydroxamique	p-Butoxyphenylacetohydroxamic acid	CCCCOc1ccc(CC(=O)NO)cc1	4-Butoxy-N-hydroxybenzeneacetamide	C12H17NO3	2-(4-butoxyphenyl)-N-hydroxyacetamide	bufexamac	2-(p-Butoxyphenyl)-acetohydroxamic acid	bufexamacum	4-Butoxyphenylacetohydroxamic acid	223.26830	MXJWRABVEGLYDG-UHFFFAOYSA-N	InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)	bufexamaco		chebi:35618	chebi:24650		wikipedia	Bufexamac;	;lincs	LSM-5494;	;kegg	D01271;	;formula	C12H17NO3;	;cas	2438-72-4;	;patent	BE661226	US3479396;	;pmid	21950459	14607020	350491	7750277	22881467	22828265	21429689	21392031	19093092	2958428	12635026	509935	18353041	3555968	9165205	2529420	140084	3388925;	;reaxys	2646848
chebi:53392				poly(5-hydroxyvalerate)		poly[oxy(1-oxopentane-1,5-diyl)]	poly(5-hydroxy valerate)	(C5H8O2)n	poly(1-hydroxy valerate)	poly(1-hydroxyvalerate)				formula	(C5H8O2)n
chebi:108175				2-chloro-N-[3-[4-[3-[[(2-chloro-5-nitrophenyl)-oxomethyl]amino]propyl]-1-piperazinyl]propyl]-5-nitrobenzamide		567.423	HVUIGOGGTRASFW-UHFFFAOYSA-N	InChI=1S/C24H28Cl2N6O6/c25-21-5-3-17(31(35)36)15-19(21)23(33)27-7-1-9-29-11-13-30(14-12-29)10-2-8-28-24(34)20-16-18(32(37)38)4-6-22(20)26/h3-6,15-16H,1-2,7-14H2,(H,27,33)(H,28,34)	C1CN(CCN1CCCNC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl)CCCNC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl	C24H28Cl2N6O6				lincs	LSM-19552;	;formula	C24H28Cl2N6O6
chebi:131763				(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)\{4-[(6-methoxypyridazin-3-yl)sulfamoyl]anilino\}methanesulfonic acid		(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl){4-[(6-methoxypyridazin-3-yl)sulfamoyl]anilino}methanesulfonic acid	InChI=1S/C23H24N6O7S2/c1-15-21(23(30)29(28(15)2)17-7-5-4-6-8-17)22(38(33,34)35)24-16-9-11-18(12-10-16)37(31,32)27-19-13-14-20(36-3)26-25-19/h4-14,22,24H,1-3H3,(H,25,27)(H,33,34,35)	C=1(C=CC(=CC1)NC(S(O)(=O)=O)C=2C(N(N(C2C)C)C=3C=CC=CC3)=O)S(NC=4C=CC(=NN4)OC)(=O)=O	BGLHAKAJGYLSOX-UHFFFAOYSA-N	C23H24N6O7S2	560.606		chebi:35618	chebi:35358	chebi:37793		formula	C23H24N6O7S2
chebi:69413				chaxalactin C, rel-		CC\\C=C\\[C@H]1C\\C=C\\C=C/[C@H](OC)[C@@H](O)[C@@H](O)[C@@H](C)\\C=C\\C[C@@H](C)\\C=C\\C=C(C)\\C=C\\C(=O)O1	470.64080	InChI=1S/C29H42O5/c1-6-7-17-25-18-9-8-10-19-26(33-5)29(32)28(31)24(4)16-12-15-22(2)13-11-14-23(3)20-21-27(30)34-25/h7-14,16-17,19-22,24-26,28-29,31-32H,6,15,18H2,1-5H3/b9-8+,13-11+,16-12+,17-7+,19-10-,21-20+,23-14+/t22-,24-,25-,26-,28-,29+/m0/s1	YHRYKMQBQALRPC-NBRNKRCBSA-N	C29H42O5		chebi:25106		pmid	21879726;	;formula	C29H42O5
chebi:101803				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyl-1-triazolyl)ethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide		InChI=1S/C23H27N5O3/c29-16-22-20(25-23(30)14-18-8-4-5-12-24-18)10-9-19(31-22)11-13-28-15-21(26-27-28)17-6-2-1-3-7-17/h1-8,12,15,19-20,22,29H,9-11,13-14,16H2,(H,25,30)/t19-,20-,22-/m0/s1	HKZRXKNGDCOEMV-ONTIZHBOSA-N	421.493	C23H27N5O3	C1C[C@@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=C3)CO)NC(=O)CC4=CC=CC=N4				lincs	LSM-13165;	;formula	C23H27N5O3
chebi:122501				N-[(2R,3S,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide		C20H21FN4O4	InChI=1S/C20H21FN4O4/c21-15-4-2-1-3-13(15)10-24-19(27)9-14-5-6-16(18(12-26)29-14)25-20(28)17-11-22-7-8-23-17/h1-8,11,14,16,18,26H,9-10,12H2,(H,24,27)(H,25,28)/t14-,16-,18-/m0/s1	BFDDYBZFCVNWOI-ZVZYQTTQSA-N	400.404	C1=CC=C(C(=C1)CNC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=NC=CN=C3)F		chebi:37622		lincs	LSM-33944;	;formula	C20H21FN4O4
chebi:131297				1-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@H](C)CO	C30H37N3O7S	ZMKYSZODYJXXSG-UMQWNRPGSA-N	583.698	InChI=1S/C30H37N3O7S/c1-20-17-33(21(2)19-34)41(36,37)29-14-13-22(25-11-6-7-12-26(25)39-5)15-27(29)40-28(20)18-32(3)30(35)31-23-9-8-10-24(16-23)38-4/h6-16,20-21,28,34H,17-19H2,1-5H3,(H,31,35)/t20-,21-,28-/m1/s1				lincs	LSM-31157;	;formula	C30H37N3O7S
chebi:81793				furametpyr		rac-furametpyr	(RS)-5-chloro-N-(1,3-dihydro-1,1,3-trimethylisobenzofuran-4-yl)-1,3-dimethylpyrazole-4-carboxamide	(RS)-furametpyr	C17H20ClN3O2	333.81300	racemic furametpyr	rac-5-chloro-1,3-dimethyl-N-(1,1,3-trimethyl-1,3-dihydro-2-benzofuran-4-yl)-1H-pyrazole-4-carboxamide	(+-)-furametpyr				pesticides	furametpyr;	;kegg	C18503;	;formula	C17H20ClN3O2;	;cas	123572-88-3;	;patent	MX2009006117	WO2008072206	CN101588786	US2008145328;	;pmid	11087550	11087551	22999200	24038350;	;reaxys	8855332
chebi:75211				tannic acid		LRBQNJMCXXYXIU-YIILYMKVSA-N	1,2,3,4,6-pentakis-O-{3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoyl}-D-glucopyranose	1701.19850	Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1	InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76?/m1/s1	C76H52O46		chebi:35436		wikipedia	Tannic_acid;	;kegg	C13452	D01959;	;formula	C76H52O46;	;cas	1401-55-4;	;reaxys	8186386;	;pmid	23776675	23583842
chebi:48010				locked nucleic acid		LNA	locked nucleic acid	locked nucleic acids		chebi:33696		
chebi:99750				[(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(1-piperidinyl)methanone		CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)F)C(=O)N5CCCCC5	InChI=1S/C31H36FN3O3S/c1-31(2,3)39(38)35-20-24-19-26(30(37)34-15-5-4-6-16-34)33-29(28(24)27(35)14-17-36)23-9-7-8-22(18-23)21-10-12-25(32)13-11-21/h7-13,18-19,27,36H,4-6,14-17,20H2,1-3H3/t27-,39-/m0/s1	OMSQUWKQKRPVCL-XGFTYPEHSA-N	549.701	C31H36FN3O3S				lincs	LSM-11129;	;formula	C31H36FN3O3S
chebi:104966				3-[[[1-(2-furanylmethyl)-5-tetrazolyl]methyl-[(2-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one		C26H26N6O3	InChI=1S/C26H26N6O3/c1-18-9-10-23-20(12-18)13-21(26(33)27-23)15-31(14-19-6-3-4-8-24(19)34-2)17-25-28-29-30-32(25)16-22-7-5-11-35-22/h3-13H,14-17H2,1-2H3,(H,27,33)	BMDSAZDIDMDPRU-UHFFFAOYSA-N	470.524	CC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=CC=C3OC)CC4=NN=NN4CC5=CC=CO5				lincs	LSM-16329;	;formula	C26H26N6O3
chebi:34017				(S)-ACPA		JDNMYUBSFDGCSX-YFKPBYRVSA-N	(S)-ACPA	C8H10N2O5	(S)-2-Amino-3-(3-carboxy-5-methyl-4-isoxazolyl)porionic acid	InChI=1S/C8H10N2O5/c1-3-4(2-5(9)7(11)12)6(8(13)14)10-15-3/h5H,2,9H2,1H3,(H,11,12)(H,13,14)/t5-/m0/s1	214.176	Cc1onc(C(O)=O)c1C[C@H](N)C(O)=O		chebi:83925		kegg	C13673;	;formula	C8H10N2O5
chebi:84569				trihydrogen 4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate		InChI=1S/C27H51N4O25P3/c1-10(35)29-16-20(39)19(38)13(7-32)49-25(16)55-58(44,45)52-24-15(9-34)51-27(18(22(24)41)31-12(3)37)56-59(46,47)53-23-14(8-33)50-26(17(21(23)40)30-11(2)36)54-57(42,43)48-6-4-5-28/h13-27,32-34,38-41H,4-9,28H2,1-3H3,(H,29,35)(H,30,36)(H,31,37)(H,42,43)(H,44,45)(H,46,47)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-/m1/s1	924.62690	trihydrogen 4-O-[4-O-(N-acetyl-alpha-D-glucosaminylphospho)-N-acetyl-alpha-D-glucosaminylphospho]-N-acetyl-alpha-D-glucosaminyl 3-aminopropyl phosphate	FTNHZQHTMOHOHC-WJMQZSTBSA-N	C27H51N4O25P3	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](OP(O)(=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](OP(O)(=O)OCCCN)O[C@@H]2CO)O[C@@H]1CO	trihydrogen 4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosylphospho)-2-acetamido-2-deoxy-alpha-D-glucopyranosylphospho]-2-acetamido-2-deoxy-alpha-D-glucopyranosyl 3-aminopropyl phosphate				pmid	25383107;	;formula	C27H51N4O25P3
chebi:87702				(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA(4-)		1196.141	(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H](C)[C@@H](CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[H])O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1	SZBMUAIJWNJARR-UIZKVWQNSA-J	C48H76N7O20P3S	(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-coenzyme A(4-)		chebi:131622		pmid	11146090;	;formula	C48H76N7O20P3S
chebi:113061				1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2-methylphenyl)-1-[2-(4-morpholinyl)ethyl]thiourea		452.657	WTAXWHKRKCFMDY-UHFFFAOYSA-N	C26H36N4OS	InChI=1S/C26H36N4OS/c1-3-29-12-6-8-23-19-22(10-11-25(23)29)20-30(14-13-28-15-17-31-18-16-28)26(32)27-24-9-5-4-7-21(24)2/h4-5,7,9-11,19H,3,6,8,12-18,20H2,1-2H3,(H,27,32)	CCN1CCCC2=C1C=CC(=C2)CN(CCN3CCOCC3)C(=S)NC4=CC=CC=C4C				lincs	LSM-24471;	;formula	C26H36N4OS
chebi:90289				Milling yellow 3G(1-)		561.998	C23H18ClN4O7S2	InChI=1S/C23H19ClN4O7S2/c1-14-3-10-19(11-4-14)37(33,34)35-18-8-6-17(7-9-18)25-26-22-15(2)27-28(23(22)29)20-12-5-16(24)13-21(20)36(30,31)32/h3-13,29H,1-2H3,(H,30,31,32)/p-1	SZBYBGROZVFLQB-UHFFFAOYSA-M	CC1=NN(C(O)=C1N=NC2=CC=C(OS(=O)(=O)C3=CC=C(C)C=C3)C=C2)C4=C(C=C(Cl)C=C4)S([O-])(=O)=O	Milling yellow 3G anion	5-chloro-2-[5-hydroxy-3-methyl-4-({4-[(4-methylbenzene-1-sulfonyl)oxy]phenyl}diazenyl)-1H-pyrazol-1-yl]benzene-1-sulfonate		chebi:33554		formula	C23H18ClN4O7S2
chebi:128563				(2S,3R)-2-(hydroxymethyl)-6-[oxo(3-pyridinyl)methyl]-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-1-carboxamide		C22H26N4O3	ZYUYZWWPPXICDD-RTBURBONSA-N	InChI=1S/C22H26N4O3/c1-2-10-24-21(29)26-18(13-27)19(16-7-4-3-5-8-16)22(26)14-25(15-22)20(28)17-9-6-11-23-12-17/h3-9,11-12,18-19,27H,2,10,13-15H2,1H3,(H,24,29)/t18-,19-/m1/s1	CCCNC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=CN=CC=C3)C4=CC=CC=C4)CO	394.468				lincs	LSM-40117;	;formula	C22H26N4O3
chebi:71567				(25S)-cholestenoate		415.62850	WVXOMPRLWLXFAP-DDMWTQRYSA-M	(3beta,25S)-3-hydroxycholest-5-en-26-oate	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@H](C)C([O-])=O	3beta-hydroxy-5-cholestenoate	(25S)-3beta-hydroxycholest-5-en-26-oate	C27H43O3	InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/p-1/t17-,18+,20+,21+,22-,23+,24+,26+,27-/m1/s1		chebi:50160		formula	C27H43O3
chebi:125298				LSM-36769		PLFKYTHLTBJWGO-PKOBYXMFSA-N	InChI=1S/C22H27ClN2O4/c23-18-10-8-16(9-11-18)14-24-20(26)13-17-5-2-1-3-7-21(27)25-12-4-6-19(25)15-29-22(17)28/h1-2,8-11,17,19H,3-7,12-15H2,(H,24,26)/t17-,19+/m0/s1	C22H27ClN2O4	418.915	C1C[C@@H]2COC(=O)[C@@H](CC=CCCC(=O)N2C1)CC(=O)NCC3=CC=C(C=C3)Cl		chebi:24995		lincs	LSM-36769;	;formula	C22H27ClN2O4
chebi:17143		chebi:20512	chebi:20509	chebi:2000	chebi:12079		5,6-dihydroxy-3-methyl-5,6-dihydroquinolin-2(1H)-one		SQVOTYNRTIAIBT-UHFFFAOYSA-N	Cc1cc2C(O)C(O)C=Cc2[nH]c1=O	193.19928	InChI=1S/C10H11NO3/c1-5-4-6-7(11-10(5)14)2-3-8(12)9(6)13/h2-4,8-9,12-13H,1H3,(H,11,14)	5,6-dihydroxy-3-methyl-5,6-dihydroquinolin-2(1H)-one	5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline	C10H11NO3				kegg	C06726;	;formula	C10H11NO3
chebi:121040				3-[5-[oxo-(3-pyridinylamino)methyl]-2-furanyl]-2-thiophenecarboxylic acid methyl ester		C16H12N2O4S	328.344	COC(=O)C1=C(C=CS1)C2=CC=C(O2)C(=O)NC3=CN=CC=C3	InChI=1S/C16H12N2O4S/c1-21-16(20)14-11(6-8-23-14)12-4-5-13(22-12)15(19)18-10-3-2-7-17-9-10/h2-9H,1H3,(H,18,19)	LDIUORFGWOBQBG-UHFFFAOYSA-N		chebi:48436		lincs	LSM-32483;	;formula	C16H12N2O4S
chebi:15946		chebi:12926	chebi:20935	chebi:42406	chebi:4124		keto-D-fructose 6-phosphate		Fructose-6-phosphate	InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1	D-Fructose 6-phosphate	OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O	260.13580	GSXOAOHZAIYLCY-HSUXUTPPSA-N	D-fructose 6-(dihydrogen phosphate)	D-Fructose 6-phosphoric acid	C6H13O9P	Neuberg ester				pdbechem	F6R;	;kegg	C00085;	;hmdb	HMDB00124;	;formula	C6H13O9P;	;drugbank	DB04493;	;cas	643-13-0;	;metacyc	CPD-15709;	;pmid	22833313	24380627;	;reaxys	1728993
chebi:29009		chebi:12679	chebi:7317	chebi:21768		N(tele)-methylhistamine		Cn1cnc(CCN)c1	2-(1-methyl-1H-imidazol-4-yl)ethanamine	tele-methylhistamine	1-Methylhistamine	1-Methyl-4-(2-aminoethyl)imidazole	125.17160	1-methyl-1H-imidazole-4-ethanamine	InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3	Methylhistamine	N-Methylhistamine	C6H11N3	4-(1-aminoethyl)-1-methyl-1H-imidazole	3-Methylhistamine	Ntau-Methylhistamine	N(1)-methylhistamine	FHQDWPCFSJMNCT-UHFFFAOYSA-N				pmid	2409780	23024434	7711000;	;beilstein	110757;	;kegg	C05127;	;hmdb	HMDB01861;	;gmelin	2906;	;formula	C6H11N3;	;cas	501-75-7;	;metacyc	N-METHYL-HISTAMINE;	;reaxys	110757
chebi:83130				anti-(1R,4S,9S)-isopyrazam		3-(difluoromethyl)-N-[(1R,4S,9S)-9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-1-methyl-1H-pyrazole-4-carboxamide	C20H23F2N3O	CC(C)[C@H]1[C@H]2CC[C@@H]1c1c2cccc1NC(=O)c1cn(C)nc1C(F)F	InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26)/t12-,13-,16-/m0/s1	XTDZGXBTXBEZDN-XEZPLFJOSA-N	359.41290		chebi:83128		formula	C20H23F2N3O
chebi:108381				2-(2,4-dichlorophenoxy)-N-(3-pyridinyl)acetamide		InChI=1S/C13H10Cl2N2O2/c14-9-3-4-12(11(15)6-9)19-8-13(18)17-10-2-1-5-16-7-10/h1-7H,8H2,(H,17,18)	KJMGGUUPWORXTF-UHFFFAOYSA-N	297.137	C1=CC(=CN=C1)NC(=O)COC2=C(C=C(C=C2)Cl)Cl	C13H10Cl2N2O2		chebi:23697		lincs	LSM-19757;	;formula	C13H10Cl2N2O2
chebi:69326				(1R,5R,6S,7S,8S,10R,11S)-6-hydroxy-4-oxopseudoguai-2(3)-en-12,8-olide		InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3/t7-,8+,9+,10+,12-,13+,15+/m1/s1	C[C@H]1[C@@H]2[C@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H]2O)OC1=O	264.31690	C15H20O4	ICKWITMQEROMDG-KRPLCOHASA-N	(3S,3aS,4S,4aR,7aR,8R,9aS)-4-hydroxy-3,4a,8-trimethyl-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione		chebi:76704	chebi:3992	chebi:37581	chebi:35681		reaxys	21902549;	;formula	C15H20O4;	;pmid	21894898
chebi:57365				5-hydroxy-2-furoyl-CoA(5-)		IDJHMFITFRNMIE-CITAKDKDSA-I	3'-phosphonatoadenosine 5'-{3-[(3R)3-hydroxy-4-{[3-({2-[(5-oxidofuran-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc([O-])o1	C26H33N7O19P3S	872.56200	InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14-,18-,19-,20+,24-/m1/s1				formula	C26H33N7O19P3S
chebi:31281				bepotastine besylate		InChI=1S/C21H25ClN2O3.C6H6O3S/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26;7-10(8,9)6-4-2-1-3-5-6/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);1-5H,(H,7,8,9)/t21-;/m0./s1	Bepotastine benzenesulfonate	Bepotastine besylate	C21H25ClN2O3.C6H6O3S	Betotastine besilate	4-{4-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]piperidin-1-yl}butanoic acid benzenesulfonate	UDGHXQPQKQPSBB-BOXHHOBZSA-N	OS(=O)(=O)c1ccccc1.OC(=O)CCCN1CCC(CC1)O[C@@H](c1ccc(Cl)cc1)c1ccccn1	Bepotastine besilate	C27H31ClN2O6S	547.06300	Bepreve				kegg	D01654;	;formula	C27H31ClN2O6S	C21H25ClN2O3.C6H6O3S;	;drugbank	DB04890;	;cas	190786-44-8;	;patent	EP1525884	WO2012048059;	;pmid	20488431	21649522	23152650	20735291	20412793	20642205	20975801	22035542	22991696	22963365	21386912;	;reaxys	7903750
chebi:16541		chebi:8526		protein polypeptide chain		protein polypeptide chains	polypeptide chain	Protein		chebi:15841		kegg	C00017
chebi:98728				2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCCOC	C21H31N3O6	421.488	ZSBYESKXZOGBOW-WTFQOOOSSA-N	InChI=1S/C21H31N3O6/c1-24(2)11-20(27)23-13-4-5-17-15(8-13)16-9-14(10-19(26)22-6-7-28-3)29-18(12-25)21(16)30-17/h4-5,8,14,16,18,21,25H,6-7,9-12H2,1-3H3,(H,22,26)(H,23,27)/t14-,16+,18-,21-/m0/s1		chebi:22475		lincs	LSM-10107;	;formula	C21H31N3O6
chebi:74590				(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA		C28:6(omega-3)-CoA	C49H78N7O17P3S	InChI=1S/C49H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,36-38,42-44,48,59-60H,4,7,10,13,16,19,22-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t38-,42-,43-,44+,48-/m1/s1	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-coenzyme A	1162.16700	VBQUMILRYSEOOQ-WWHNOTAJSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}		chebi:61910	chebi:51006		formula	C49H78N7O17P3S
chebi:86887				lignin cw compound-79		InChI=1S/C23H26O10/c1-12(25)14-7-16(28-3)23(17(8-14)29-4)33-20(11-24)21(27)15-9-18(30-5)22(32-13(2)26)19(10-15)31-6/h7-10,20,24H,11H2,1-6H3	462.152597032	QFQNQQYSDDAVBM-UHFFFAOYSA-N	C23H26O10	CC(C1=CC(=C(C(=C1)OC)OC(CO)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)=O)OC)=O		chebi:76224		formula	C23H26O10
chebi:70178				Chloraeudolide, (rel)-		C15H22O5	[H][C@@]12CC3=C(C)C(=O)O[C@@]3(O)C[C@@]1(C)[C@H](O)CC[C@@]2(C)O	rel-1beta,4alpha,8-trihydroxy-7(11)-eneudesm-8,12-olide	InChI=1S/C15H22O5/c1-8-9-6-10-13(2,7-15(9,19)20-12(8)17)11(16)4-5-14(10,3)18/h10-11,16,18-19H,4-7H2,1-3H3/t10-,11-,13-,14-,15+/m1/s1	282.33220	BWOFLNFAFOQHRS-BBIZWXPBSA-N		chebi:37668		pmid	21142110;	;formula	C15H22O5
chebi:57359				2,3-didehydropimeloyl-CoA(5-)		2,3-didehydropimeloyl-CoA	902.63100	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=CCCCC([O-])=O	JLSPXYVUFSDGNY-UYRKPTJQSA-I	C28H39N7O19P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxylatohex-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C28H44N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h5,7,14-16,21-23,27,40-41H,3-4,6,8-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t16-,21-,22-,23+,27-/m1/s1				formula	C28H39N7O19P3S
chebi:60023				CoA-glutathione(5-)		InChI=1S/C31H51N10O22P3S2/c1-31(2,24(47)28(49)35-6-5-18(42)34-7-8-67-68-11-16(27(48)36-9-20(44)45)40-19(43)4-3-15(32)30(50)51)12-60-66(57,58)63-65(55,56)59-10-17-23(62-64(52,53)54)22(46)29(61-17)41-14-39-21-25(33)37-13-38-26(21)41/h13-17,22-24,29,46-47H,3-12,32H2,1-2H3,(H,34,42)(H,35,49)(H,36,48)(H,40,43)(H,44,45)(H,50,51)(H,55,56)(H,57,58)(H2,33,37,38)(H2,52,53,54)/p-5/t15-,16-,17+,22+,23+,24-,29+/m0/s1	CoA-glutathione	1067.80200	JYKWMJBUIXNJOG-QEWSFFBISA-I	C31H46N10O22P3S2	CoA-glutathione pentaanion	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O		chebi:35489		formula	C31H46N10O22P3S2
chebi:78067				tin dichloride (anh.)		Cl2Sn	AXZWODMDQAVCJE-UHFFFAOYSA-L	tin(II) chloride (anh.)	SnCl2	stannous chloride (anhydrous)	tin(II) chloride	stannous chloride (anh.)	tin dichloride (anhydrous)	InChI=1S/2ClH.Sn/h2*1H;/q;;+2/p-2	[Cl-].[Cl-].[Sn++]	tin dichloride	189.62000	tin(II) chloride (anhydrous)				cas	7772-99-8;	;wikipedia	Tin(II)_chloride;	;reaxys	8127944;	;formula	Cl2Sn
chebi:44842				triglyme		InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3	YFNKIDBQEZZDLK-UHFFFAOYSA-N	2,5,8,11-tetraoxadodecane	Triglyme	178.22612	dimethyl ether of triethylene glycol	1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane	Glyme 4	C8H18O4	1,2-bis(2-methoxyethoxy)ethane	COCCOCCOCCOC		chebi:46774		wikipedia	Triglyme;	;beilstein	1700630;	;pdbechem	PG5;	;formula	C8H18O4;	;gmelin	675792;	;drugbank	DB02078;	;cas	112-49-2;	;patent	WO2004020378;	;reaxys	1700630;	;pmid	21977005	23644568
chebi:117460				2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		C33H31FN2O7S	InChI=1S/C33H31FN2O7S/c34-22-8-13-27(14-9-22)44(39,40)36-23-10-15-30-28(16-23)29-17-26(42-31(20-37)33(29)43-30)18-32(38)35-19-21-6-11-25(12-7-21)41-24-4-2-1-3-5-24/h1-16,26,29,31,33,36-37H,17-20H2,(H,35,38)/t26-,29+,31-,33-/m0/s1	BHEWHBNGLCOXBN-RWIDMMHGSA-N	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6	618.674		chebi:35618		lincs	LSM-28909;	;formula	C33H31FN2O7S
chebi:46799		chebi:19106	chebi:42792		thioglycine		NCC(S)=O	Amino-monothioessigsaeure	InChI=1S/C2H5NOS/c3-1-2(4)5/h1,3H2,(H,4,5)	aminoethanethioic S-acid	CYFJIBWZIQDUSZ-UHFFFAOYSA-N	aminothioacetic acid	alpha-Amino-thioessigsaeure	THIOGLYCIN	C2H5NOS	91.13324				cas	758-10-1;	;pdbechem	GL3;	;formula	C2H5NOS	91.13324;	;gmelin	396676;	;beilstein	2070472;	;reaxys	2070472
chebi:74466				lysophosphatidylinositol 18:1(1-)		lysophosphatidylinositol(18:1)	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](CO[*])O[*])[C@H](O)[C@@H]1O	597.3039632	Lyso-PI(18:1)	LPI(18:1)	C27H50O12P	LPI 18:1		chebi:68498		formula	C27H50O12P
chebi:93439				2-hydroxy-4-[[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-3-thiazolidinyl]-1-oxobutyl]amino]benzoic acid		482.575	C24H22N2O5S2	InChI=1S/C24H22N2O5S2/c1-15(12-16-6-3-2-4-7-16)13-20-22(29)26(24(32)33-20)11-5-8-21(28)25-17-9-10-18(23(30)31)19(27)14-17/h2-4,6-7,9-10,12-14,27H,5,8,11H2,1H3,(H,25,28)(H,30,31)	CC(=CC1=CC=CC=C1)C=C2C(=O)N(C(=S)S2)CCCC(=O)NC3=CC(=C(C=C3)C(=O)O)O	COFMYJWNXSFLKQ-UHFFFAOYSA-N		chebi:48470		lincs	LSM-3842;	;formula	C24H22N2O5S2
chebi:76558				(2E,11Z)-octadecadienoyl-CoA(4-)		CCCCCC\\C=C/CCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	OPMPWWFMNYWBGF-PKYBCSRXSA-J	(2E,11Z)-octadecadienoyl-coenzyme A(4-)	InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,18-19,26-28,32-34,38,49-50H,4-8,11-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b10-9-,19-18+/t28-,32-,33-,34+,38-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,11Z)-octadec-2,11-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	1025.93300	2trans,11cis-octadecadienoyl-coenzyme A(4-)	(2E,11Z)-octadecadienoyl-CoA	2trans,11cis-octadecadienoyl-CoA(4-)	C39H62N7O17P3S		chebi:58856		formula	C39H62N7O17P3S
chebi:16249		chebi:14941	chebi:14952	chebi:8565		protein disulfide		Protein disulfide	C7H9N3O3S2R2	protein disulfides	[protein]-disulfide				kegg	C02582;	;formula	C7H9N3O3S2R2
chebi:124845				1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea		FOMJAWNNVOQBNI-RLPNJSHFSA-N	InChI=1S/C31H38N4O6S/c1-21-10-13-27(14-11-21)42(39,40)33-26-12-15-28-24(16-26)17-30(37)35(23(3)20-36)18-22(2)29(41-28)19-34(4)31(38)32-25-8-6-5-7-9-25/h5-16,22-23,29,33,36H,17-20H2,1-4H3,(H,32,38)/t22-,23+,29-/m1/s1	594.724	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO	C31H38N4O6S		chebi:35358		lincs	LSM-36287;	;formula	C31H38N4O6S
chebi:96674				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		430.545	QXBLKCOAOVMUQM-UEXGIBASSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=NC=C3)N=N2)[C@H](C)CO	InChI=1S/C22H34N6O3/c1-17-11-28(18(2)15-29)22(30)5-4-10-27-13-20(24-25-27)16-31-21(17)14-26(3)12-19-6-8-23-9-7-19/h6-9,13,17-18,21,29H,4-5,10-12,14-16H2,1-3H3/t17-,18+,21-/m0/s1	C22H34N6O3		chebi:24995		lincs	LSM-8053;	;formula	C22H34N6O3
chebi:62285				3-O-sulfo-beta-D-GlcA-(1->3)-1-O-allyl-D-Gal		prop-2-en-1-yl 3-O-(3-O-sulfo-beta-D-glucopyranuronosyl)-D-galactopyranoside	C15H24O15S	allyl 3-O-(3-O-sulfo-beta-D-glucopyranuronosyl)-D-galactopyranoside	OC[C@H]1OC(OCC=C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)C(O)=O)[C@H]1O	476.40700	CWASFJCNAMXZRA-NNRCWHNVSA-N	InChI=1S/C15H24O15S/c1-2-3-26-14-8(19)10(6(17)5(4-16)27-14)28-15-9(20)11(30-31(23,24)25)7(18)12(29-15)13(21)22/h2,5-12,14-20H,1,3-4H2,(H,21,22)(H,23,24,25)/t5-,6+,7+,8-,9-,10+,11+,12+,14?,15-/m1/s1				pmid	12472892;	;formula	C15H24O15S
chebi:120279				N-[(2R,3S,6R)-6-[2-[[(2-fluorophenyl)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide		NKWQDAXEZMPWOL-SKDZVZGDSA-N	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)C2=CC=CC=C2F)CO)NC(=O)C3=NC=CN=C3	C20H23FN4O4	InChI=1S/C20H23FN4O4/c21-15-4-2-1-3-14(15)19(27)24-8-7-13-5-6-16(18(12-26)29-13)25-20(28)17-11-22-9-10-23-17/h1-4,9-11,13,16,18,26H,5-8,12H2,(H,24,27)(H,25,28)/t13-,16+,18+/m1/s1	402.420				lincs	LSM-31722;	;formula	C20H23FN4O4
chebi:128680				(2R)-2-[(4S,5S)-8-(1-cyclohexenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=CC=C4F)[C@H](C)CO	C28H37FN2O4S	InChI=1S/C28H37FN2O4S/c1-20-16-31(21(2)19-32)36(33,34)28-14-13-23(22-9-5-4-6-10-22)15-26(28)35-27(20)18-30(3)17-24-11-7-8-12-25(24)29/h7-9,11-15,20-21,27,32H,4-6,10,16-19H2,1-3H3/t20-,21+,27+/m0/s1	516.670	PXFBSPNBWQCPHK-FYQCMVGJSA-N				lincs	LSM-40234;	;formula	C28H37FN2O4S
chebi:96307				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-naphthalenyl ester		509.598	C27H35N5O5	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)[C@@H](C)CO	PZGTZQIYRXDXGV-RNHFSVANSA-N	InChI=1S/C27H35N5O5/c1-19-15-31(20(2)17-33)26(34)9-6-12-32-23(14-28-29-32)18-36-25(19)16-30(3)27(35)37-24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13-14,19-20,25,33H,6,9,12,15-18H2,1-3H3/t19-,20+,25+/m1/s1		chebi:24995		lincs	LSM-7686;	;formula	C27H35N5O5
chebi:122350				N-[(2R,3R,6R)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide		470.944	C1C[C@H]([C@@H](O[C@H]1CCNS(=O)(=O)C2=CC=CC=C2Cl)CO)NC(=O)C3=CC=C(C=C3)F	C21H24ClFN2O5S	MGFIPLUDFSCRIT-QRQLOZEOSA-N	InChI=1S/C21H24ClFN2O5S/c22-17-3-1-2-4-20(17)31(28,29)24-12-11-16-9-10-18(19(13-26)30-16)25-21(27)14-5-7-15(23)8-6-14/h1-8,16,18-19,24,26H,9-13H2,(H,25,27)/t16-,18-,19+/m1/s1				lincs	LSM-33793;	;formula	C21H24ClFN2O5S
chebi:103387				N-[(3S,9R,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C36H45N3O6	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4	615.760	ZQNJSJYLLBSSCW-XJVVAVADSA-N	InChI=1S/C36H45N3O6/c1-25-22-39(26(2)24-40)36(43)31-21-30(37-34(41)28-14-7-5-8-15-28)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-38(4)35(42)29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,40H,11-13,20,22-24H2,1-4H3,(H,37,41)/t25-,26+,27+,33+/m1/s1		chebi:24995		lincs	LSM-14731;	;formula	C36H45N3O6
chebi:88079				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(2-)		[C@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)CO)O[C@@H]3[C@H]([C@H](O[C@@H]4[C@H]([C@H](O[C@@H]5[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]5O)O)CO)O[C@@H]([C@@H]4O)CO)O)O[C@H](CO[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)[C@H]3O)NC(C)=O	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(2-)	disialyl Lc4Cer(2-)	1596.604	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphing-4-enine	C67H111N4O39R		chebi:79346		formula	C67H111N4O39R
chebi:107227				2-[benzenesulfonyl(2-pyridinyl)amino]acetic acid methyl ester		306.339	COC(=O)CN(C1=CC=CC=N1)S(=O)(=O)C2=CC=CC=C2	C14H14N2O4S	InChI=1S/C14H14N2O4S/c1-20-14(17)11-16(13-9-5-6-10-15-13)21(18,19)12-7-3-2-4-8-12/h2-10H,11H2,1H3	IEWOQJFBYRQOFL-UHFFFAOYSA-N		chebi:46874		lincs	LSM-18581;	;formula	C14H14N2O4S
chebi:17508		chebi:20771	chebi:2253	chebi:12247		7,8-dihydroxykynurenic acid		OC(=O)c1cc(O)c2ccc(O)c(O)c2n1	4,7,8-trihydroxyquinoline-2-carboxylic acid	221.16630	TYPRWJJYCBNAQC-UHFFFAOYSA-N	InChI=1S/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)	C10H7NO5	7,8-Dihydroxykynurenate		chebi:26512		beilstein	407716;	;kegg	C01111;	;reaxys	407716;	;formula	C10H7NO5
chebi:125123				LSM-36585		410.509	C1[C@@H]2C([C@@H](N2)CN1CC3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C=CC6=CC=CC=C6	TZCNQHQFHJRCDL-VKSRLUHHSA-N	InChI=1S/C27H26N2O2/c1-2-4-19(5-3-1)6-7-20-8-11-22(12-9-20)27-23-16-29(17-24(27)28-23)15-21-10-13-25-26(14-21)31-18-30-25/h1-14,23-24,27-28H,15-18H2/t23-,24+,27?	C27H26N2O2				lincs	LSM-36585;	;formula	C27H26N2O2
chebi:113101				N-(1,3-benzodioxol-5-yl)-6-bromo-2-pyrazolo[1,5-a]pyrimidinecarboxamide		C1OC2=C(O1)C=C(C=C2)NC(=O)C3=NN4C=C(C=NC4=C3)Br	OFOQRUGUYSEKGB-UHFFFAOYSA-N	C14H9BrN4O3	InChI=1S/C14H9BrN4O3/c15-8-5-16-13-4-10(18-19(13)6-8)14(20)17-9-1-2-11-12(3-9)22-7-21-11/h1-6H,7H2,(H,17,20)	361.150				lincs	LSM-24511;	;formula	C14H9BrN4O3
chebi:32205				tetracenomycin F1		366.32096	BJSNGVYBQJIGRT-UHFFFAOYSA-N	3,8,10,12-tetrahydroxy-1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylic acid	Tcm F1	InChI=1S/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27)	Cc1c(C(O)=O)c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12	C20H14O7	Tetracenomycin F1		chebi:35868		kegg	C12367;	;formula	C20H14O7;	;cas	149791-45-7;	;metacyc	CPD-14353;	;reaxys	8806831;	;pmid	8329392	8229013	8218177	8244926
chebi:122772				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		474.618	C24H34N4O4S	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=NC=CS3)C)OC)C	AIGQWRJTRGZNLS-FVJLSDCUSA-N	InChI=1S/C24H34N4O4S/c1-6-22(29)26-18-7-8-19-20(11-18)32-15-17(3)28(14-23-25-9-10-33-23)12-16(2)21(31-5)13-27(4)24(19)30/h7-11,16-17,21H,6,12-15H2,1-5H3,(H,26,29)/t16-,17+,21-/m0/s1		chebi:24995		lincs	LSM-34215;	;formula	C24H34N4O4S
chebi:82895				N-acylhexadecasphinganine-1-phosphocholine		N-acylhexadecasphinganine-1-phosphocholine	CCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C22H46N2O6PR	hexadecadihydroceramide-1-phosphocholine	hexadecadihydrosphingomyelin	N-acylhexadecadihydrosphingosine-1-phosphocholine		chebi:64583		formula	C22H46N2O6PR
chebi:104595				4-chloro-N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		596.180	C29H42ClN3O6S	GOBHPVUGCFRQAG-DCRAHPAHSA-N	InChI=1S/C29H42ClN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21+,22+,28-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-15958;	;formula	C29H42ClN3O6S
chebi:29703				validamycin A		1,5,6-trideoxy-4-O-beta-D-glucopyranosyl-5-(hydroxymethyl)-1-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-D-chiro-inositol	(1S-(1alpha,4alpha,5beta,6alpha))-1,5,6-trideoxy-4-O-beta-D-glucopyranosyl-5-(hydroxymethyl)-1-((4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl)amino)-D-chiro-inositol	T-7545-A	jinganmycin A	Validamycin	(+)-validamycin A	Validacin	1L-(1,3,4/2,6)-2,3-dihydroxy-6-hydroxymethyl-4-((1S,4R,5S,6S)-4,5,6-trihydroxy-3-hydroxymethylcyclohex-2-enylamino)cyclohexyl beta-D-glucopyranoside	C20H35NO13	497.49080	(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl beta-D-glucopyranoside	Valimon	JARYYMUOCXVXNK-CSLFJTBJSA-N	InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1	OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	D-1,5,6-trideoxy-3-O-beta-D-glucopyranosyl-5-(hydroxymethyl)-1-((4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl)amino)-D-chiroinositol		chebi:83745		wikipedia	Validamycin;	;pesticides	validamycin;	;kegg	C12112;	;hmdb	HMDB36592;	;formula	C20H35NO13;	;cas	37248-47-8;	;reaxys	5319831;	;pmid	22521597	9813313	6548220	5549382	22036231	3269390	25102722	25060680	18943474	22481376	3570986	25236210	9242988	23340099	20952185	23295203;	;knapsack	C00018797;	;metacyc	VALIDAMYCIN-A
chebi:126082				N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-(4-phenylphenyl)-2-azetidinyl]methyl]-2-(4-morpholinyl)acetamide		395.496	WBIVFKFYLCPPOR-MQSCRBSSSA-N	C1COCCN1CC(=O)NC[C@@H]2[C@H]([C@H](N2)CO)C3=CC=C(C=C3)C4=CC=CC=C4	InChI=1S/C23H29N3O3/c27-16-21-23(19-8-6-18(7-9-19)17-4-2-1-3-5-17)20(25-21)14-24-22(28)15-26-10-12-29-13-11-26/h1-9,20-21,23,25,27H,10-16H2,(H,24,28)/t20-,21-,23-/m1/s1	C23H29N3O3				lincs	LSM-37649;	;formula	C23H29N3O3
chebi:106338				N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		InChI=1S/C24H33N5O5S/c1-6-7-8-9-19-10-20-23(25-11-19)34-21(17(2)12-29(24(20)31)18(3)15-30)13-28(5)35(32,33)22-14-27(4)16-26-22/h10-11,14,16-18,21,30H,6-7,12-13,15H2,1-5H3/t17-,18+,21+/m0/s1	CCCC#CC1=CC2=C(N=C1)O[C@@H]([C@H](CN(C2=O)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C	503.616	YVOLCZAPMPCUFP-WAOWUJCRSA-N	C24H33N5O5S		chebi:35618		lincs	LSM-17698;	;formula	C24H33N5O5S
chebi:9532				thiamine(1+) diphosphate		C12H19N4O7P2S	Thiamin pyrophosphate	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(diphosphooxy)ethyl]-4-methyl-1,3-thiazol-3-ium	Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(N)n1	TPP	ThPP	InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1	425.31554	Thiamine diphosphate	AYEKOFBPNLCAJY-UHFFFAOYSA-O	Thiamin diphosphate				pdbechem	TPP;	;kegg	C00068;	;formula	C12H19N4O7P2S;	;cas	154-87-0;	;metacyc	THIAMINE-PYROPHOSPHATE;	;knapsack	C00019627;	;reaxys	3577792;	;beilstein	3577792;	;hmdb	HMDB01372;	;ecmdb	ECMDB01372;	;ymdb	YMDB00381;	;pmid	12111441	17611796	16850348	6121420
chebi:115859				1-(4-fluorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-11-19(28-24(31)27-18-7-5-17(25)6-8-18)9-10-20(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22-/m1/s1	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C	C24H31FN4O4	458.527	IDXVVRWJPVHXLQ-ZMPRRUGASA-N		chebi:24995		lincs	LSM-27316;	;formula	C24H31FN4O4
chebi:107031				(2,3-dimethoxyphenyl)-(1-pyrrolidinyl)methanethione		251.346	COC1=CC=CC(=C1OC)C(=S)N2CCCC2	C13H17NO2S	InChI=1S/C13H17NO2S/c1-15-11-7-5-6-10(12(11)16-2)13(17)14-8-3-4-9-14/h5-7H,3-4,8-9H2,1-2H3	WHKMWQRRXMPGCN-UHFFFAOYSA-N		chebi:51681		lincs	LSM-18385;	;formula	C13H17NO2S
chebi:103109				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester		C15H24F3NO5	COC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2CCC(F)(F)F)O	355.351	NGKDTDLAKVOKMV-RVMXOQNASA-N	InChI=1S/C15H24F3NO5/c1-22-14(21)6-11-2-3-12-13(24-11)9-23-8-10(20)7-19(12)5-4-15(16,17)18/h10-13,20H,2-9H2,1H3/t10-,11-,12+,13-/m0/s1				lincs	LSM-14454;	;formula	C15H24F3NO5
chebi:89708				DG(20:4(5Z,8Z,11Z,14Z)/20:0/0:0)		DAG(20:4n6/20:0)	Diacylglycerol	DG(20:4w6/20:0)	Diacylglycerol(20:4w6/20:0)	Diglyceride	673.062	DG(20:4/20:0)	LOXKXTMPIRLCJL-SDNYUQNHSA-N	Diacylglycerol(20:4n6/20:0)	1-Arachidonoyl-2-arachidonyl-sn-glycerol	InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,41,44H,3-10,12,14-16,18,20-22,24,26-28,30,32-40H2,1-2H3/b13-11-,19-17-,25-23-,31-29-/t41-/m0/s1	Diacylglycerol(40:4)	DAG(20:4w6/20:0)	Diacylglycerol(20:4/20:0)	C43H76O5	DG(20:4n6/20:0)	DAG(20:4/20:0)	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])O	DG(40:4)	(2S)-3-hydroxy-2-(icosanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	DAG(40:4)		chebi:18035		hmdb	HMDB07513;	;pmid	20671299;	;formula	C43H76O5
chebi:121917				4-chloro-N-[3-chloro-4-(4-morpholinyl)phenyl]benzamide		InChI=1S/C17H16Cl2N2O2/c18-13-3-1-12(2-4-13)17(22)20-14-5-6-16(15(19)11-14)21-7-9-23-10-8-21/h1-6,11H,7-10H2,(H,20,22)	351.228	OQWYBMHNBITLBX-UHFFFAOYSA-N	C17H16Cl2N2O2	C1COCCN1C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)Cl)Cl		chebi:22702		lincs	LSM-33360;	;formula	C17H16Cl2N2O2
chebi:49668		chebi:49667	chebi:38917		gefitinib		Gefitinib	InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)	ZD 1839	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1	N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-(4-morpholinyl)propoxy)-4-quinazolinamine	N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine	Iressa	446.90222	XGALLCVXEZPNRQ-UHFFFAOYSA-N	C22H24ClFN4O3	4-(3'-chloro-4'-fluoroanilino)-7-methoxy-6-(3-morpholinopropoxy)quinazoline				wikipedia	Gefitinib;	;lincs	LSM-1098;	;formula	446.90222	C22H24ClFN4O3;	;cas	184475-35-2;	;drugbank	DB00317;	;pdbechem	IRE
chebi:71260				pitavastatin(1-)		VGYFMXBACGZSIL-MCBHFWOFSA-M	InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/p-1/b12-11+/t18-,19-/m1/s1	C25H23FNO4	420.45280	(3R,5S,E)-7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-3,5-dihydroxyhept-6-enoate	pitavastatin cation	(3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate	O[C@H](C[C@H](O)\\C=C\\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC([O-])=O		chebi:36059		cas	147511-69-1;	;kegg	C13334;	;reaxys	7952950;	;formula	C25H23FNO4
chebi:92261				(1R,2R)-2-(4-phenyl-1-piperidinyl)-1-cyclohexanol		InChI=1S/C17H25NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,15-17,19H,4-5,8-13H2/t16-,17-/m1/s1	YSSBJODGIYRAMI-IAGOWNOFSA-N	C17H25NO	259.387	C1CC[C@H]([C@@H](C1)N2CCC(CC2)C3=CC=CC=C3)O				lincs	LSM-2313;	;formula	C17H25NO
chebi:101805				3-chloro-N-[(2S,3S)-4-[(3-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		C22H30Cl2N2O6S2	WFGAJOALFFTPKS-PNLZDCPESA-N	C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@@H](CN(C)S(=O)(=O)C2=CC(=CC=C2)Cl)OC	553.522	InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-10-6-8-19(24)12-21)22(32-4)14-25(3)33(28,29)20-9-5-7-18(23)11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17-,22+/m0/s1		chebi:35358		lincs	LSM-13167;	;formula	C22H30Cl2N2O6S2
chebi:129958				N-[[(3S,9S,10R)-16-benzamido-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	C35H44N4O6	InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26+,32-/m1/s1	LFSFSXVVLAKPPY-UOJGMACNSA-N	616.748		chebi:24995		lincs	LSM-41509;	;formula	C35H44N4O6
chebi:81012				UDP-4-keto-rhamnose		DDWGQQADOIMFOI-QSIMHORSSA-N	C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O	InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6+,9+,10+,11+,12+,13?,14+/m0/s1	548.28650	C15H22N2O16P2				kegg	C17328;	;formula	C15H22N2O16P2
chebi:79458				17-Propyl-5alpha-androst-2-en-17beta-ol		316.52060	C22H36O	CCC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C22H36O/c1-4-12-22(23)15-11-19-17-9-8-16-7-5-6-13-20(16,2)18(17)10-14-21(19,22)3/h5-6,16-19,23H,4,7-15H2,1-3H3/t16-,17-,18+,19+,20+,21+,22+/m1/s1	CTFZTEDAUHSZSC-DHGBTQKMSA-N				kegg	C14933;	;formula	C22H36O
chebi:97785				methyl 2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate		458.529	VIAXYKVUXVILCJ-ZTNFWEORSA-N	C23H26N2O6S	InChI=1S/C23H26N2O6S/c1-25-18-7-6-15(11-22(27)29-2)31-20(18)13-30-19-8-5-14(10-17(19)23(25)28)24-21(26)12-16-4-3-9-32-16/h3-5,8-10,15,18,20H,6-7,11-13H2,1-2H3,(H,24,26)/t15-,18-,20+/m1/s1	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)OC				lincs	LSM-9164;	;formula	C23H26N2O6S
chebi:120537				[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone		GJFKNFYTUROQTM-UHFFFAOYSA-N	C16H13F3N2O3S	370.348	InChI=1S/C16H13F3N2O3S/c1-24-11-6-4-10(5-7-11)12-9-15(23,16(17,18)19)21(20-12)14(22)13-3-2-8-25-13/h2-8,23H,9H2,1H3	COC1=CC=C(C=C1)C2=NN(C(C2)(C(F)(F)F)O)C(=O)C3=CC=CS3				lincs	LSM-31980;	;formula	C16H13F3N2O3S
chebi:122625				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C27H38N4O4	OXTPNGYEOOIGNP-FHAGJXEFSA-N	482.616	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=CC=N3)C)OC)C	InChI=1S/C27H38N4O4/c1-6-9-26(32)29-21-11-12-23-24(14-21)35-18-20(3)31(16-22-10-7-8-13-28-22)15-19(2)25(34-5)17-30(4)27(23)33/h7-8,10-14,19-20,25H,6,9,15-18H2,1-5H3,(H,29,32)/t19-,20-,25+/m1/s1		chebi:24995		lincs	LSM-34068;	;formula	C27H38N4O4
chebi:124523				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		UUZQFXCTZXHTQI-HOIFWPIMSA-N	InChI=1S/C24H31N3O4/c1-16-14-27(17(2)15-28)24(30)20-12-19(9-10-21(20)31-22(16)13-25-3)26-23(29)11-18-7-5-4-6-8-18/h4-10,12,16-17,22,25,28H,11,13-15H2,1-3H3,(H,26,29)/t16-,17-,22-/m0/s1	C24H31N3O4	425.522	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CNC)[C@@H](C)CO		chebi:22160		lincs	LSM-35965;	;formula	C24H31N3O4
chebi:127402				[(1S)-7-methoxy-9-methyl-1'-(3-methylphenyl)sulfonyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		C23H27N3O4S	441.545	CC1=CC(=CC=C1)S(=O)(=O)N2CC3(C2)CN[C@@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO	CBABKMAMAPWWJY-LJQANCHMSA-N	InChI=1S/C23H27N3O4S/c1-15-5-4-6-17(9-15)31(28,29)26-13-23(14-26)12-24-19(11-27)22-21(23)18-8-7-16(30-3)10-20(18)25(22)2/h4-10,19,24,27H,11-14H2,1-3H3/t19-/m1/s1				lincs	LSM-38960;	;formula	C23H27N3O4S
chebi:97756				LSM-9135		507.665	InChI=1S/C30H41N3O4/c1-21-17-33(22(2)19-34)29(35)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-37-28(21)18-32(3)30(36)31-24-12-5-4-6-13-24/h7-11,14-16,21-22,24,28,34H,4-6,12-13,17-20H2,1-3H3,(H,31,36)/t21-,22+,28+/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	C30H41N3O4	FOMDXHZXOKRLRD-WENCSYSZSA-N				lincs	LSM-9135;	;formula	C30H41N3O4
chebi:42259				(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(\{(3R)-1-[(1Z)-ethanimidoyl]pyrrolidin-3-yl\}oxy)phenyl]propanoic acid		443.51774	InChI=1S/C26H26N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-12,14-16,24H,13,27H2,1H3,(H3,28,29)(H,31,32)/p+1/t16-,24-/m0/s1	[H]OC(=O)[C@]([H])(c1c([H])c([H])c(Oc2c([H])c([H])n(c2[H])[C@]([H])(N([H])[H])C([H])([H])[H])c([H])c1[H])C([H])([H])c1c([H])c([H])c2c([H])c([H])c(c([H])c2c1[H])C(N([H])[H])=[N+]([H])[H]	FCZIGLIZRGMDGN-FYSMJZIKSA-O	(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({(3R)-1-[(1Z)-ethanimidoyl]pyrrolidin-3-yl}oxy)phenyl]propanoic acid	C26H28N4O3				pdbechem	DX9;	;formula	C26H28N4O3
chebi:65386				alismorientol A		MAZFBCJNIUKTID-MNQBEEPXSA-N	4alpha,6beta,7alpha,10beta-tetrahydroxy-1,5-cis-guaiane	272.38040	[H][C@@]12CC[C@@](C)(O)[C@]1([H])[C@H](O)[C@@](O)(CC[C@]2(C)O)C(C)C	InChI=1S/C15H28O4/c1-9(2)15(19)8-7-13(3,17)10-5-6-14(4,18)11(10)12(15)16/h9-12,16-19H,5-8H2,1-4H3/t10-,11+,12+,13+,14-,15-/m1/s1	(1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-(propan-2-yl)decahydroazulene-1,4,7,8-tetrol	C15H28O4		chebi:35681	chebi:26878		pmid	19639784	17541191;	;formula	C15H28O4;	;reaxys	11226985
chebi:65655				complestatin A		ZFUGTFLRENMBAG-HYTWXIRXSA-N	[H][C@]1(Cc2ccc(Oc3cc4cc(-c5ccc6C(C[C@@H](NC(=O)C(=O)c7cc(Cl)c(O)c(Cl)c7)C(=O)N[C@@H](C(=O)N[C@@]4([H])C(=O)N[C@@H](C(=O)N1C)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1)C(=O)Nc6c5)c3O)cc2)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1	InChI=1S/C61H45Cl6N7O16/c1-74-43(56(83)73-48(61(88)89)24-4-7-30(75)8-5-24)12-23-2-9-31(10-3-23)90-44-21-26-13-33(50(44)77)25-6-11-32-34(54(81)68-41(32)20-25)22-42(69-59(86)49(76)29-18-39(66)53(80)40(67)19-29)55(82)70-46(27-14-35(62)51(78)36(63)15-27)57(84)71-45(26)58(85)72-47(60(74)87)28-16-37(64)52(79)38(65)17-28/h2-11,13-21,34,42-43,45-48,75,77-80H,12,22H2,1H3,(H,68,81)(H,69,86)(H,70,82)(H,71,84)(H,72,85)(H,73,83)(H,88,89)/t34?,42-,43+,45-,46-,47-,48-/m1/s1	neuroprotectin A	C61H45Cl6N7O16	1344.76500		chebi:24533	chebi:37407		reaxys	8894875;	;formula	C61H45Cl6N7O16;	;pmid	11473415
chebi:68970				Annosquatin-II, (rel)-		[H][C@]1(CC[C@@H](CCCCCCCCCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)[C@@H](O)CC[C@@H](O)[C@]1([H])CC[C@]([H])(O1)[C@@H](O)CCCCC	WAKFSRBZGHGMPD-OKPRCEDISA-N	C37H66O8	InChI=1S/C37H66O8/c1-3-4-13-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-15-12-10-8-6-5-7-9-11-14-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29+,30+,31-,32-,33+,34-,35-,36-/m0/s1	638.91510				pmid	22011319;	;formula	C37H66O8
chebi:38734				3H-1,2-benzodioxole		C1OOc2ccccc12	C7H6O2	122.12134	InChI=1S/C7H6O2/c1-2-4-7-6(3-1)5-8-9-7/h1-4H,5H2	3H-1,2-benzodioxole	WPPHMBKSJVDIFZ-UHFFFAOYSA-N		chebi:25702	chebi:38733		formula	C7H6O2
chebi:84390				hexacosadienoate		391.6502	C26H47O2	[O-]C([*])=O	C26:2(1-)		chebi:76567	chebi:58950		formula	C26H47O2
chebi:28637		chebi:826	chebi:19215		2',3'-cyclic UMP		uridine 2',3'-(hydrogen phosphate)	Uridine, cyclic 2',3'-(hydrogen phosphate)	306.16600	InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/t4-,6-,7-,8-/m1/s1	cUMP	OC[C@H]1O[C@H]([C@@H]2OP(O)(=O)O[C@H]12)n1ccc(=O)[nH]c1=O	2',3'-Cyclic UMP	HWDMHJDYMFRXOX-XVFCMESISA-N	C9H11N2O8P	Uridine 2',3'-cyclophosphate		chebi:19218		cas	606-02-0;	;kegg	C02355;	;formula	C9H11N2O8P
chebi:105605				2-(4-bromophenyl)thiazolidine		YHMUSIBVYIZADU-UHFFFAOYSA-N	C9H10BrNS	InChI=1S/C9H10BrNS/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9,11H,5-6H2	C1CSC(N1)C2=CC=C(C=C2)Br	244.152				lincs	LSM-16968;	;formula	C9H10BrNS
chebi:51555				2,1-benzoxazole		Anthranil	2,1-Benzisoxazole	Benz(c)isoxazole	c1ccc2nocc2c1	FZKCAHQKNJXICB-UHFFFAOYSA-N	119.12074	InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5H	2,1-benzoxazole	C7H5NO				beilstein	2222;	;cas	271-58-9;	;reaxys	2222;	;formula	C7H5NO
chebi:18351		chebi:20379	chebi:1866	chebi:11995		4-hydroxyhexan-3-one		C6H12O2	CCC(O)C(=O)CC	SKCYVGUCBRYGTE-UHFFFAOYSA-N	4-hydroxyhexan-3-one	4-Hydroxyhexan-3-one	4-Hydroxy-3-hexanone	116.15828	Propioin	InChI=1S/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3		chebi:24573	chebi:35681		pmid	17497614	19224568;	;kegg	C02948;	;formula	C6H12O2;	;lipid_maps_instance	LMFA12000029;	;cas	4984-85-4;	;metacyc	CPD-1132;	;reaxys	1560286
chebi:98202				(3R,6aS,8S,10aS)-8-[2-(cyclobutylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		KPSAIAGNOOFEEI-GIYDNNGJSA-N	C22H29Cl2N3O5	486.389	InChI=1S/C22H29Cl2N3O5/c23-17-6-4-14(8-18(17)24)26-22(30)27-10-15(28)11-31-12-20-19(27)7-5-16(32-20)9-21(29)25-13-2-1-3-13/h4,6,8,13,15-16,19-20,28H,1-3,5,7,9-12H2,(H,25,29)(H,26,30)/t15-,16+,19+,20-/m1/s1	C1CC(C1)NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)NC4=CC(=C(C=C4)Cl)Cl)O				lincs	LSM-9581;	;formula	C22H29Cl2N3O5
chebi:73148				(S)-4-hydroxy-2-oxopentanoic acid		HFKQINMYQUXOCH-VKHMYHEASA-N	C5H8O4	132.11460	InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/t3-/m0/s1	(4S)-4-hydroxy-2-oxopentanoic acid	(4S)-4-hydroxy-2-oxovaleric acid	(S)-4-hydroxy-2-ketopentanoic acid	C[C@H](O)CC(=O)C(O)=O	(4S)-4-hydroxy-2-ketovaleric acid		chebi:17655		reaxys	7803213;	;formula	C5H8O4;	;pmid	22081904
chebi:129617				(6S,7R,8S)-N-(3-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C25H26FN3O3	435.492	InChI=1S/C25H26FN3O3/c1-2-3-4-6-17-9-11-18(12-10-17)24-21-14-28(15-23(31)29(21)22(24)16-30)25(32)27-20-8-5-7-19(26)13-20/h5,7-13,21-22,24,30H,2-3,14-16H2,1H3,(H,27,32)/t21-,22-,24-/m1/s1	UCBYLLYLADIOJP-CQOQZXRMSA-N	CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC(=CC=C4)F				lincs	LSM-41168;	;formula	C25H26FN3O3
chebi:18292		chebi:14486	chebi:95	chebi:18487		jasmonic acid		CC\\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O	ZNJFBWYDHIGLCU-HWKXXFMVSA-N	Jasmonate	210.26950	(-)-Jasmonic acid	Jasmonic acid	(1R,2R)-3-oxo-2-(pent-2Z-enyl)-cyclopentaneacetic acid	2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetate	InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1	C12H18O3	{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid	(1R,2R)-3-oxo-2-(2Z)-2-penten-ylcyclopentanacetic acid	(-)-jasmonic acid		chebi:35871		wikipedia	Jasmonic_acid;	;kegg	C08491;	;hmdb	HMDB32797;	;formula	C12H18O3;	;lipid_maps_instance	LMFA02020001;	;cas	6894-38-8;	;reaxys	2692609;	;knapsack	C00000218;	;pmid	19704561	17470145
chebi:132116				2-hydroxyisobutanoyl-CoA		InChI=1S/C25H42N7O18P3S/c1-24(2,18(35)21(36)28-6-5-14(33)27-7-8-54-23(37)25(3,4)38)10-47-53(44,45)50-52(42,43)46-9-13-17(49-51(39,40)41)16(34)22(48-13)32-12-31-15-19(26)29-11-30-20(15)32/h11-13,16-18,22,34-35,38H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,16-,17-,18+,22-/m1/s1	2-hydroxyisobutanoyl-coenzyme A	2-hydroxyisobutyryl-CoA	2-hydroxyisobutyryl-coenzyme A	C25H42N7O18P3S	FFVUICCDNWZCRC-ZSJPKINUSA-N	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(C)(C)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	853.625	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:62618		metacyc	CPD-19040;	;reaxys	22539664;	;formula	C25H42N7O18P3S;	;pmid	25911482	22433853	25720495
chebi:110842				1-[(4S,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	C28H39N5O5	XWLPDPDFVWQKHJ-RNHFSVANSA-N	525.641	InChI=1S/C28H39N5O5/c1-19-15-33(26(34)17-31(3)4)20(2)18-38-24-13-12-22(30-28(36)29-21-10-8-7-9-11-21)14-23(24)27(35)32(5)16-25(19)37-6/h7-14,19-20,25H,15-18H2,1-6H3,(H2,29,30,36)/t19-,20+,25+/m1/s1		chebi:24995		lincs	LSM-22286;	;formula	C28H39N5O5
chebi:67952				2alpha,3beta,23alpha-trihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranoside		InChI=1S/C36H58O10/c1-18-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(36)19(18)2)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h7,18-19,21-30,37-43H,8-17H2,1-6H3/t18-,19+,21-,22-,23-,24-,25+,26-,27+,28-,29+,30+,32+,33+,34-,35-,36+/m1/s1	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1-O-[2alpha,3beta,23-trihydroxy-28-oxours-12-en-28-yl]-beta-D-glucopyranose	OEGYWKLSOORPGU-SXLQXSQGSA-N	quadranoside IV	C36H58O10	650.83970		chebi:33308	chebi:22798		pmid	21309591;	;formula	C36H58O10;	;reaxys	8605856
chebi:58721				N-acetyl-beta-muramate 6-phosphate		C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O)[C@@H]1NC(C)=O)C([O-])=O	InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-3/t4-,6-,7-,8-,9-,11-/m1/s1	C11H17NO11P	370.22650	2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-beta-D-glucopyranose 6-phosphate	NMEMTQKUEVNSPV-YVNCZSHWSA-K	2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-6-O-phosphonato-beta-D-glucopyranose	N-acetyl-beta-muramate 6-phosphate		chebi:63551	chebi:35757		formula	C11H17NO11P
chebi:132278				1-O-[(9S,10R)-epoxystearoyl]-sn-glycero-3-phosphocholine		InChI=1S/C26H52NO8P/c1-5-6-7-8-10-13-16-24-25(35-24)17-14-11-9-12-15-18-26(29)32-21-23(28)22-34-36(30,31)33-20-19-27(2,3)4/h23-25,28H,5-22H2,1-4H3/t23-,24-,25+/m1/s1	O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(CCCCCCC[C@H]1[C@@H](CCCCCCCC)O1)=O	537.668	1-[(9S,10R)-epoxystearoyl]-sn-glycero-3-phosphocholine	1-[(9S,10R)-octadecanoyl]-sn-glycero-3-phosphocholine	UURNKRUZAWHJOR-SDHSZQHLSA-N	1-[(9S,10R)-epoxyoctadecanoyl]-sn-glycero-3-phosphocholine	(2R)-2-hydroxy-3-({8-[(2S,3R)-3-octyloxiran-2-yl]octanoyl}oxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	C26H52NO8P	1-[(9S,10R)-epoxy-octadecanoyl]-sn-glycero-3-phosphocholine		chebi:64561	chebi:58168		pmid	22591743;	;formula	C26H52NO8P
chebi:81680				7,9,12-Decaketide intermediate 5		C21H25O10S	CCC(=O)CC(=O)CC(=O)CC(=O)C1C(=O)CC(O)CC1(O)CC(=O)CC(=O)CC(=O)S[*]	469.48200				kegg	C18334;	;formula	C21H25O10S
chebi:19678				2-methyl-2-hydroxy-1-propanol		2-methyl-2-hydroxy-1-propanol		chebi:26279		um-bbd_compid	c0517
chebi:81648				Anhydrochlortetracycline		Anhydro-7-chlorotetracycline	NICZYMKKWKYGHT-BAQLRCJTSA-N	CN(C)[C@H]1[C@@H]2Cc3c(C)c4c(Cl)ccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(N)=O)=C1O	C22H21ClN2O7	InChI=1S/C22H21ClN2O7/c1-7-8-6-9-16(25(2)3)18(28)15(21(24)31)20(30)22(9,32)19(29)13(8)17(27)14-11(26)5-4-10(23)12(7)14/h4-5,9,16,26-28,32H,6H2,1-3H3,(H2,24,31)/t9-,16-,22-/m0/s1	460.86400				kegg	C18297;	;formula	C22H21ClN2O7
chebi:83415				ovothiol C		C9H15N3O2S	InChI=1S/C9H15N3O2S/c1-11(2)7(9(13)14)4-6-8(15)10-5-12(6)3/h5,7,15H,4H2,1-3H3,(H,13,14)/t7-/m0/s1	N,N,3-trimethyl-5-sulfanyl-L-histidine	L-ovothiol C	229.29900	ONAWDGXCZMVYMN-ZETCQYMHSA-N	1-Methyl-alpha(N), alpha(N)-dimethyl-4-thiohistidine	CN(C)[C@@H](Cc1c(S)ncn1C)C(O)=O		chebi:82711	chebi:84076		cas	105496-34-2;	;reaxys	7750792	4689691;	;formula	C9H15N3O2S;	;pmid	7750792	3187533	3651433
chebi:73893				Gly-D-Asp		NCC(=O)N[C@H](CC(O)=O)C(O)=O	190.15400	glycyl-D-aspartic acid	C6H10N2O5	InChI=1S/C6H10N2O5/c7-2-4(9)8-3(6(12)13)1-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m1/s1	SCCPDJAQCXWPTF-GSVOUGTGSA-N	Gd		chebi:46761		reaxys	1727388;	;formula	C6H10N2O5
chebi:67241				beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol		CIWORBPAKLZHPO-GGMIFMEYSA-N	galactofuranosyl-rhamnosyl-N-acetyl-glucosaminyl-decaprenyl diphosphate	C70H117NO21P2	[H][C@]1(O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CCC=C(C)C)[C@@H]3NC(C)=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO	beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-1-diphospho-trans,octacis-decaprenol	beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-1-O-[{[{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-alpha-D-glucopyranose	1370.61960	InChI=1S/C70H117NO21P2/c1-45(2)23-14-24-46(3)25-15-26-47(4)27-16-28-48(5)29-17-30-49(6)31-18-32-50(7)33-19-34-51(8)35-20-36-52(9)37-21-38-53(10)39-22-40-54(11)41-42-85-93(81,82)92-94(83,84)91-68-59(71-56(13)74)67(60(76)58(44-73)87-68)90-69-63(79)61(77)65(55(12)86-69)88-70-64(80)62(78)66(89-70)57(75)43-72/h23,25,27,29,31,33,35,37,39,41,55,57-70,72-73,75-80H,14-22,24,26,28,30,32,34,36,38,40,42-44H2,1-13H3,(H,71,74)(H,81,82)(H,83,84)/b46-25+,47-27-,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-/t55-,57+,58+,59+,60+,61-,62+,63+,64+,65-,66-,67+,68+,69-,70+/m0/s1	beta-D-galactofuranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-1-O-[{[{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-alpha-D-glucopyranose		chebi:26185		pmid	18055597	16952951;	;formula	C70H117NO21P2;	;metacyc	CPD-12029
chebi:73141				9-beta-D-arabinofuranosylguanine		9-(beta-D-arabinofuranosyl)guanine	9-arabinofuranosylguanine	NYHBQMYGNKIUIF-FJFJXFQQSA-N	C10H13N5O5	InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6+,9-/m1/s1	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	2-amino-9-(beta-D-arabinofuranosyl)-1,9-dihydro-6H-purin-6-one	283.24070		chebi:26394		cas	38819-10-2;	;pmid	12878202	19523826	14114497	3971358	2306735;	;formula	C10H13N5O5
chebi:27869		chebi:23125	chebi:3622		chloroacetic acid		monochloroethanoic acid	Acide monochloracetique	Chloroacetic acid	94.49700	C2H3ClO2	InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)	Chloroethanoic acid	OC(=O)CCl	monochloroacetic acid	FOCAUTSVDIKZOP-UHFFFAOYSA-N	Monochloressigsaeure	chloracetic acid	Acide chloracetique	chloroacetic acid	2-chloro-ethanoic acid	alpha-chloro-acetic acid	2-chloroacetic acid	Acide chloroacetique	2-chloro-acetic acid	CAA		chebi:36685	chebi:16277		pesticides	monochloroacetic%20acid;	;pdbechem	R3W;	;kegg	D07677	C06755;	;hmdb	HMDB31331;	;formula	C2H3ClO2;	;lipid_maps_instance	LMFA01090068;	;cas	79-11-8;	;reaxys	605438;	;metacyc	CHLOROACETIC-ACID;	;pmid	23103613	25451595	12359395	17490874	15033542	16647117
chebi:93485				[4-[3-(4-iodophenyl)prop-2-enoyl]phenyl]boronic acid		InChI=1S/C15H12BIO3/c17-14-8-1-11(2-9-14)3-10-15(18)12-4-6-13(7-5-12)16(19)20/h1-10,19-20H	C15H12BIO3	BYMGWCQXSPGCMW-UHFFFAOYSA-N	B(C1=CC=C(C=C1)C(=O)C=CC2=CC=C(C=C2)I)(O)O	377.970		chebi:23086		lincs	LSM-3902;	;formula	C15H12BIO3
chebi:72843				9-oxo-10E,12E-ODE		InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+	294.42900	(10E,12E)-9-oxooctadeca-10,12-dienoic acid	9-OxoODE	CCCCC\\C=C\\C=C\\C(=O)CCCCCCCC(O)=O	LUZSWWYKKLTDHU-SIGMCMEVSA-N	C18H30O3		chebi:72812	chebi:51689		reaxys	7643217;	;formula	C18H30O3;	;lipid_maps_instance	LMFA02000251
chebi:65657				convallasaponin A		889.03170	[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](C)O[C@@]([H])(O[C@@H]2C[C@H](O)C[C@@]3([H])CC[C@]4([H])[C@]([H])(CC[C@@]5(C)[C@@]4([H])C[C@]4([H])O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@]54O)[C@@]23C)[C@@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	(1beta,3beta,5beta,25S)-3,17-dihydroxyspirostan-1-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-6-deoxy-beta-D-glucopyranoside	(25S)-3beta,17alpha-dihydroxy-5beta-spiorstan-1beta-yl O-beta-D-glucopyranosyl-(1->2)-O-[beta-D-xylopyranosyl-(1->3)]-beta-D-quinovopyranoside	InChI=1S/C44H72O18/c1-18-8-11-43(56-16-18)20(3)44(54)29(62-43)14-25-23-7-6-21-12-22(46)13-28(42(21,5)24(23)9-10-41(25,44)4)59-40-37(61-39-35(53)33(51)32(50)27(15-45)58-39)36(30(48)19(2)57-40)60-38-34(52)31(49)26(47)17-55-38/h18-40,45-54H,6-17H2,1-5H3/t18-,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29-,30+,31-,32+,33-,34+,35+,36-,37+,38-,39-,40-,41-,42-,43+,44+/m0/s1	C44H72O18	KWCRIRHVZGFNHK-GMVTXMJESA-N		chebi:36836		pmid	17268112;	;formula	C44H72O18;	;reaxys	10758524
chebi:130558				(6S,7R,8R)-N-(2-fluorophenyl)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4F	437.464	JQIVWCFXIXDPKG-FUPPJEDESA-N	InChI=1S/C24H24FN3O4/c1-32-12-4-5-16-8-10-17(11-9-16)23-20-13-27(14-22(30)28(20)21(23)15-29)24(31)26-19-7-3-2-6-18(19)25/h2-3,6-11,20-21,23,29H,12-15H2,1H3,(H,26,31)/t20-,21+,23-/m1/s1	C24H24FN3O4				lincs	LSM-42107;	;formula	C24H24FN3O4
chebi:98796				1-[(5S,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)CC4CC4	BVCIWUWSCCLIPT-XVTZWQNCSA-N	C27H39N5O5	InChI=1S/C27H39N5O5/c1-16-12-32(13-20-7-8-20)17(2)15-36-23-11-21(28-27(34)29-25-18(3)30-37-19(25)4)9-10-22(23)26(33)31(5)14-24(16)35-6/h9-11,16-17,20,24H,7-8,12-15H2,1-6H3,(H2,28,29,34)/t16-,17+,24-/m1/s1	513.630		chebi:24995		lincs	LSM-10175;	;formula	C27H39N5O5
chebi:25858		chebi:34067		1,7-dimethylxanthine		C7H8N4O2	Cn1cnc2[nH]c(=O)n(C)c(=O)c12	1,7-Dimethylxanthine	p-Xanthine	180.16400	Paraxanthine	InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)	3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione	1,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione	QUNWUDVFRNGTCO-UHFFFAOYSA-N	1,7-dimethylxanthine				wikipedia	Paraxanthine;	;cas	611-59-6;	;lincs	LSM-20962;	;kegg	C13747;	;hmdb	HMDB01860;	;formula	C7H8N4O2	180.16400;	;metacyc	1-7-DIMETHYLXANTHINE;	;pmid	7977734	9920286	12110375	10877011	10416066	11090584	16870158	22770225	10593655	3798364	20004571	7920690	17655324	18621927	2882985	8529334	20853468	21380987	20614853	1128545	3371146	10572151;	;reaxys	197907
chebi:59024				N,alpha-dimethyltryptamine		CNC(C)Cc1c[nH]c2ccccc12	C12H16N2	InChI=1S/C12H16N2/c1-9(13-2)7-10-8-14-12-6-4-3-5-11(10)12/h3-6,8-9,13-14H,7H2,1-2H3	1-(1H-indol-3-yl)-N-methylpropan-2-amine	HUWIYJREHSBOEO-UHFFFAOYSA-N	188.26880				beilstein	474843;	;formula	C12H16N2
chebi:114140				(2R)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		YWADXHNDBHGHLS-GVNDJSPXSA-N	InChI=1S/C30H36N2O7S/c1-20-15-32(21(2)18-33)40(34,35)30-12-10-23(24-7-5-6-8-25(24)36-4)14-28(30)39-29(20)17-31(3)16-22-9-11-26-27(13-22)38-19-37-26/h5-14,20-21,29,33H,15-19H2,1-4H3/t20-,21-,29-/m1/s1	568.683	C30H36N2O7S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO				lincs	LSM-25571;	;formula	C30H36N2O7S
chebi:38431				1,4-benzodiazepine		GUJAGMICFDYKNR-UHFFFAOYSA-N	144.17330	N1C=CN=Cc2ccccc12	C9H8N2	InChI=1S/C9H8N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-7,11H	1H-1,4-benzodiazepine				cas	264-64-2;	;formula	C9H8N2
chebi:58749				5-deoxy-alpha-D-ribose 1-phosphate(2-)		212.09450	XXQFKXPJJNBLSU-TXICZTDVSA-L	5-deoxy-1-O-phosphonato-alpha-D-ribofuranose	5-deoxy-alpha-D-ribofuranose 1-phosphate	C5H9O7P	InChI=1S/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/p-2/t2-,3-,4-,5-/m1/s1	C[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O	5-deoxy-alpha-D-ribose 1-phosphate				formula	C5H9O7P
chebi:81113				Ophiopogonone A		BBYSWXUKFBVXAO-UHFFFAOYSA-N	326.30020	Cc1c(O)cc2occ(Cc3ccc4OCOc4c3)c(=O)c2c1O	C18H14O6	InChI=1S/C18H14O6/c1-9-12(19)6-15-16(17(9)20)18(21)11(7-22-15)4-10-2-3-13-14(5-10)24-8-23-13/h2-3,5-7,19-20H,4,8H2,1H3				kegg	C17471;	;formula	C18H14O6
chebi:75058				4-nitrophenyl phthalimidoacetate		InChI=1S/C16H10N2O6/c19-14(24-11-7-5-10(6-8-11)18(22)23)9-17-15(20)12-3-1-2-4-13(12)16(17)21/h1-8H,9H2	FSCDNNJLCIKUHL-UHFFFAOYSA-N	C16H10N2O6	p-nitrophenyl phthalimidoacetate	[O-][N+](=O)c1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1	4-nitrophenyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate	326.26040		chebi:33308	chebi:82851		reaxys	335080;	;formula	C16H10N2O6
chebi:106859				1-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C34H52N4O6	InChI=1S/C34H52N4O6/c1-23(2)35-34(41)36-28-13-16-31-30(18-28)33(40)38(25(4)22-39)19-24(3)32(43-17-9-8-10-26(5)44-31)21-37(6)20-27-11-14-29(42-7)15-12-27/h11-16,18,23-26,32,39H,8-10,17,19-22H2,1-7H3,(H2,35,36,41)/t24-,25-,26-,32-/m1/s1	JCVAFPCEYZSYDX-WRZBRUQPSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	612.801		chebi:24995		lincs	LSM-18214;	;formula	C34H52N4O6
chebi:17001		chebi:11510	chebi:1001	chebi:19454	chebi:44427	chebi:30567		7,8-dihydroneopterin		2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE	255.23082	YQIFAMYNGGOTFB-XINAWCOVSA-N	Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)CO	Dihydroneopterin	7,8-dihydroneopterin	InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1	C9H13N5O4	2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-7,8-dihydropteridin-4(3H)-one	2-Amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-dihydropteridine	7,8-Dihydroneopterin				cas	1218-98-0;	;pdbechem	NPR;	;kegg	C04874;	;hmdb	HMDB02275;	;formula	C9H13N5O4;	;beilstein	7096689	2291612	8572370;	;drugbank	DB04425;	;reaxys	2291612;	;pmid	22770225	12804528;	;knapsack	C00007312;	;metacyc	DIHYDRO-NEO-PTERIN
chebi:102841				(3R,6aS,8R,10aS)-N-(4-chlorophenyl)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		InChI=1S/C25H36ClN3O5/c26-18-6-8-19(9-7-18)28-25(32)29-14-20(30)15-33-16-23-22(29)11-10-21(34-23)12-24(31)27-13-17-4-2-1-3-5-17/h6-9,17,20-23,30H,1-5,10-16H2,(H,27,31)(H,28,32)/t20-,21-,22+,23-/m1/s1	494.024	SYCYKHHPUCXRJT-BXXSPATCSA-N	C1CCC(CC1)CNC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)NC4=CC=C(C=C4)Cl)O	C25H36ClN3O5				lincs	LSM-14187;	;formula	C25H36ClN3O5
chebi:4919				Euglobal-Ia1		GCAXPYWXIWWHHT-OPNYMYKSSA-N	386.482	Euglobal-Ia1	C23H30O5	InChI=1S/C23H30O5/c1-12(2)8-15-18-9-14(13(3)4)6-7-23(18,5)28-22-17(11-25)20(26)16(10-24)21(27)19(15)22/h6-7,10-15,18,26-27H,8-9H2,1-5H3/t14?,15-,18-,23-/m1/s1	CC(C)C[C@@H]1[C@H]2CC(C=C[C@@]2(C)Oc2c(C=O)c(O)c(C=O)c(O)c12)C(C)C				cas	77844-93-0;	;kegg	C09927;	;knapsack	C00002989;	;formula	C23H30O5
chebi:30173				metaborate		boron oxide anion	(BO2(-))n	metaborate	-(-B(O(-))O-)-n(n-)	B3O7	catena-poly[(oxidoborate-mu-oxido)(1-)]				cas	14100-65-3;	;gmelin	1047;	;formula	B3O7
chebi:11944				4-(hydroxymethyl)benzenesulfonate		187.19408	OCc1ccc(cc1)S([O-])(=O)=O	4-(hydroxymethyl)benzenesulfonate	VVQVMHASNBSOOC-UHFFFAOYSA-M	C7H7O4S	InChI=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/p-1		chebi:22713		um-bbd_compid	c0302;	;formula	C7H7O4S
chebi:76350				cis-sinapic acid		COc1cc(\\C=C/C(O)=O)cc(OC)c1O	C11H12O5	cis-4-hydroxy-3,5-dimethoxycinnamic acid	InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3-	224.21000	PCMORTLOPMLEFB-ARJAWSKDSA-N	(2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	(Z)-4-hydroxy-3,5-dimethoxycinnamic acid		chebi:77131		cas	7361-90-2;	;hmdb	HMDB34069;	;reaxys	3034336;	;formula	C11H12O5
chebi:100151				N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]acetamide		C23H27Cl2N3O5	496.384	XCDRDXJNPKYISK-ZRCAFCQKSA-N	InChI=1S/C23H27Cl2N3O5/c1-32-20-5-3-2-4-18(20)27-23(31)28-19-9-7-15(33-21(19)13-29)11-22(30)26-12-14-6-8-16(24)17(25)10-14/h2-6,8,10,15,19,21,29H,7,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t15-,19-,21-/m0/s1	COC1=CC=CC=C1NC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl				lincs	LSM-11528;	;formula	C23H27Cl2N3O5
chebi:80807				3,6-Dihydropyridine		C5H7N	InChI=1S/C5H7N/c1-2-4-6-5-3-1/h1-2,5H,3-4H2	C1C=CCN=C1	LPHWCAUEPAUFHZ-UHFFFAOYSA-N	81.11580				kegg	C16933;	;formula	C5H7N
chebi:68981		chebi:68772		longirostrerone B		C31H42O6	InChI=1S/C31H42O6/c1-7-18(2)10-20(4)11-19(3)8-9-23(32)15-26-25-17-37-28(13-22(25)14-29(35)31(26,6)36)30-21(5)12-24(33)16-27(30)34/h8-9,11,13-14,17-18,20-21,24,26,30,33,36H,7,10,12,15-16H2,1-6H3/b9-8+,19-11+/t18?,20?,21-,24+,26-,30+,31+/m0/s1	PZWVXQVKPAZYRZ-GIIUFEGQSA-N	7-hydroxy-3-(4-hydroxy-6-methyl-2-oxocyclohexyl)-8-(5,7,9-trimethylundeca-3,5-dienoyl)-(7R)-7-methyl-8-hydro-7H-furo-[2,3-h]isochromene-6,18-dione	510.66160	CCC(C)CC(C)\\C=C(C)\\C=C\\C(=O)C[C@H]1C2=COC(=CC2=CC(=O)[C@]1(C)O)[C@@H]1[C@@H](C)C[C@@H](O)CC1=O	(7R,8S)-7-hydroxy-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-7-methyl-8-[(3E,5E)-5,7,9-trimethyl-2-oxoundeca-3,5-dien-1-yl]-7,8-dihydro-6H-isochromen-6-one		chebi:51689		pmid	22004007;	;formula	C31H42O6;	;reaxys	22123574
chebi:86917				p-Methoxy coumaryl alcohol acetate		CC(=O)OC/C=C/C1=CC=C(C=C1)OC	InChI=1S/C12H14O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h3-8H,9H2,1-2H3/b4-3+	206.09429430799997	XQNPFRPIWBMLRN-ONEGZZNKSA-N	C12H14O3		chebi:51683		formula	C12H14O3
chebi:123317				5,6-dimethyl-2-[1-[[1-(phenylmethyl)-5-tetrazolyl]methyl]-4-piperidinyl]-1H-benzimidazole		InChI=1S/C23H27N7/c1-16-12-20-21(13-17(16)2)25-23(24-20)19-8-10-29(11-9-19)15-22-26-27-28-30(22)14-18-6-4-3-5-7-18/h3-7,12-13,19H,8-11,14-15H2,1-2H3,(H,24,25)	BKIOGOWYGSGBSJ-UHFFFAOYSA-N	401.508	C23H27N7	CC1=CC2=C(C=C1C)N=C(N2)C3CCN(CC3)CC4=NN=NN4CC5=CC=CC=C5				lincs	LSM-34760;	;formula	C23H27N7
chebi:117287				N-[(1R,3S,4aR,9aS)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		IZLHCVQHHLSMHG-PMTIONAUSA-N	InChI=1S/C25H34N2O5/c28-14-22-25-20(12-18(31-22)13-24(30)26-16-4-2-1-3-5-16)19-11-17(8-9-21(19)32-25)27-23(29)10-15-6-7-15/h8-9,11,15-16,18,20,22,25,28H,1-7,10,12-14H2,(H,26,30)(H,27,29)/t18-,20+,22+,25-/m0/s1	C1CCC(CC1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	C25H34N2O5	442.549				lincs	LSM-28736;	;formula	C25H34N2O5
chebi:29446				carbidoselenidonitrate(1-)		[Se-][N+]#[C-]	[SeNC](-)	InChI=1S/CNSe/c1-2-3/q-1	104.97744	LDRNRNMABLNGSP-UHFFFAOYSA-N	carbidoselenidonitrate(1-)	CNSe				formula	CNSe
chebi:75522				beta-L-galactose 1-phosphate(2-)		C6H11O9P	258.11990	beta-L-galactose 1-phosphate	OC[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O	beta-L-galactopyranose 1-phosphate	InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6+/m0/s1	1-O-phosphonato-beta-L-galactopyranose	HXXFSFRBOHSIMQ-SXUWKVJYSA-L		chebi:58908		formula	C6H11O9P
chebi:121804				3,4-dihydro-2H-quinolin-1-yl-[4-(phenylmethyl)-5-thieno[3,2-b]pyrrolyl]methanone		C1CC2=CC=CC=C2N(C1)C(=O)C3=CC4=C(N3CC5=CC=CC=C5)C=CS4	InChI=1S/C23H20N2OS/c26-23(24-13-6-10-18-9-4-5-11-19(18)24)21-15-22-20(12-14-27-22)25(21)16-17-7-2-1-3-8-17/h1-5,7-9,11-12,14-15H,6,10,13,16H2	372.485	C23H20N2OS	PLCNVGWZQKAXCX-UHFFFAOYSA-N				lincs	LSM-33247;	;formula	C23H20N2OS
chebi:91334				5-(5,6-dimethoxy-1-benzimidazolyl)-3-[[2-(trifluoromethyl)phenyl]methoxy]-2-thiophenecarboxamide		JSKUWFIZUALZLX-UHFFFAOYSA-N	COC1=C(C=C2C(=C1)N=CN2C3=CC(=C(S3)C(=O)N)OCC4=CC=CC=C4C(F)(F)F)OC	477.458	InChI=1S/C22H18F3N3O4S/c1-30-16-7-14-15(8-17(16)31-2)28(11-27-14)19-9-18(20(33-19)21(26)29)32-10-12-5-3-4-6-13(12)22(23,24)25/h3-9,11H,10H2,1-2H3,(H2,26,29)	C22H18F3N3O4S				lincs	LSM-1014;	;formula	C22H18F3N3O4S
chebi:88793				DG(14:0/24:0/0:0)		DG(14:0/24:0)	Diacylglycerol	Diacylglycerol(14:0/24:0)	Diglyceride	DG(38:0)	1-Myristoyl-2-lignoceroyl-sn-glycerol	653.072	Diacylglycerol(38:0)	DAG(38:0)	DAG(14:0/24:0)	C41H80O5	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl tetracosanoate	InChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3/t39-/m0/s1	MRSNAXQGXHAQSN-KDXMTYKHSA-N	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[H])O		chebi:18035		hmdb	HMDB07035;	;pmid	20671299;	;formula	C41H80O5
chebi:116492				4-[2-[2-(4-bromo-2-chlorophenoxy)ethoxy]ethyl]morpholine		CDNYXPCEFPPPAW-UHFFFAOYSA-N	InChI=1S/C14H19BrClNO3/c15-12-1-2-14(13(16)11-12)20-10-9-19-8-5-17-3-6-18-7-4-17/h1-2,11H,3-10H2	C14H19BrClNO3	C1COCCN1CCOCCOC2=C(C=C(C=C2)Br)Cl	364.663		chebi:35618		lincs	LSM-27947;	;formula	C14H19BrClNO3
chebi:58172				dTDP-D-fucose(2-)		dTDP-D-fucose dianion	InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15?/m1/s1	dTDP-D-fucose	thymidine 5'-[3-(6-deoxy-D-galactopyranosyl) diphosphate]	C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O	C16H24N2O15P2	546.31370	ZOSQFDVXNQFKBY-WDQPOOCWSA-L				formula	C16H24N2O15P2
chebi:103470				1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		492.652	DGSOXKKLHVIDDH-FDGPYGQJSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CNC	C26H44N4O5	InChI=1S/C26H44N4O5/c1-17(2)28-26(33)29-21-10-11-23-22(13-21)25(32)30(19(4)16-31)15-18(3)24(14-27-6)34-12-8-7-9-20(5)35-23/h10-11,13,17-20,24,27,31H,7-9,12,14-16H2,1-6H3,(H2,28,29,33)/t18-,19-,20+,24+/m1/s1		chebi:24995		lincs	LSM-14814;	;formula	C26H44N4O5
chebi:81960				dodemorph		4-cyclododecyl-2,6-dimethylmorpholine	281.47660	Meltatox	C18H35NO	JMXKCYUTURMERF-UHFFFAOYSA-N	dodemorphe	InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3	CC1CN(CC(C)O1)C1CCCCCCCCCCC1	Doazine				pesticides	dodemorph;	;kegg	C18786;	;formula	C18H35NO;	;cas	1593-77-7;	;patent	BE614214	US3686399;	;reaxys	511312;	;pmid	12948534	1400862
chebi:92421				6-chloro-N2-cyclopentyl-N4-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine		UKMDHFPFBAQTFG-UHFFFAOYSA-N	C1CCC(C1)NC2=NC(=NC(=N2)NC3=CC(=CC(=C3)F)F)Cl	InChI=1S/C14H14ClF2N5/c15-12-20-13(18-10-3-1-2-4-10)22-14(21-12)19-11-6-8(16)5-9(17)7-11/h5-7,10H,1-4H2,(H2,18,19,20,21,22)	C14H14ClF2N5	325.745				lincs	LSM-2524;	;formula	C14H14ClF2N5
chebi:118772				N-[(2S,3R,6S)-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-phenylbenzenesulfonamide		CN(C)CC1=CN(N=N1)CC[C@@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4	499.628	InChI=1S/C25H33N5O4S/c1-29(2)16-21-17-30(28-26-21)15-14-22-10-13-24(25(18-31)34-22)27-35(32,33)23-11-8-20(9-12-23)19-6-4-3-5-7-19/h3-9,11-12,17,22,24-25,27,31H,10,13-16,18H2,1-2H3/t22-,24+,25+/m0/s1	C25H33N5O4S	DSJATXUDYPTXRQ-ICDZXHCJSA-N				lincs	LSM-30221;	;formula	C25H33N5O4S
chebi:94460				LSM-5186		InChI=1S/C41H74O7/c1-12-14-26(2)21-28(4)23-31(7)36(44)25-35(43)30(6)22-27(3)15-13-16-29(5)39(46)32(8)37(45)24-34-17-19-41(11,47-34)38-18-20-40(10,48-38)33(9)42/h13,16,26-34,37-39,42,45-46H,12,14-15,17-25H2,1-11H3/t26-,27-,28+,29-,30-,31+,32+,33-,34+,37+,38?,39-,40+,41+/m1/s1	C41H74O7	679.024	CCC[C@@H](C)C[C@H](C)C[C@H](C)C(=O)CC(=O)[C@H](C)C[C@H](C)CC=C[C@@H](C)[C@H]([C@@H](C)[C@H](C[C@@H]1CC[C@@](O1)(C)C2CC[C@@](O2)(C)[C@@H](C)O)O)O	DICYOBFZDAWHJC-DVGTUTCUSA-N				lincs	LSM-5186;	;formula	C41H74O7
chebi:66019				holothurin A4		1223.30700	C54H87NaO27S	sodium (3beta,12alpha,13xi)-12,17,24-trihydroxy-18-oxo-18,20-epoxylanost-9(11)-en-3-yl 3-O-methyl-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-6-deoxy-beta-D-glucopyranosyl-(1->2)-4-O-sulfonato-beta-D-xylopyranoside	InChI=1S/C54H88O27S.Na/c1-22(2)26(57)12-15-52(8)53(67)17-16-51(7)24-10-11-30-49(4,5)32(13-14-50(30,6)25(24)18-31(58)54(51,53)48(66)80-52)76-47-43(35(61)29(21-72-47)81-82(68,69)70)79-44-37(63)36(62)40(23(3)73-44)77-46-39(65)42(34(60)28(20-56)75-46)78-45-38(64)41(71-9)33(59)27(19-55)74-45;/h18,22-24,26-47,55-65,67H,10-17,19-21H2,1-9H3,(H,68,69,70);/q;+1/p-1/t23-,24-,26?,27-,28-,29-,30+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45+,46+,47+,50-,51+,52+,53+,54?;/m1./s1	3beta,12alpha,17alpha,24-tetrahydroxyholost-9(11)-ene-,3-O-[(3-O-methyl)-beta-D-glucopyranosyl-(1->3)beta-D-glucopyranosyl-(1->4)-beta-D-quinovopyranosyl-(1->2)-(4-O-sulpho)-beta-D-xylopyranoside]sodium salt	[Na+].[H][C@]1(O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](CO[C@@]1([H])O[C@H]1CC[C@]2(C)C3=C[C@H](O)C45C(=O)O[C@@](C)(CCC(O)C(C)C)[C@@]4(O)CC[C@@]5(C)[C@]3([H])CC[C@@]2([H])C1(C)C)OS([O-])(=O)=O	IWQZLXRXHANJRC-IDGRBKGISA-M				pmid	18087805;	;formula	C54H87NaO27S
chebi:65606				celebixanthone		COc1c(O)c(O)c2oc3cccc(O)c3c(=O)c2c1CC=C(C)C	InChI=1S/C19H18O6/c1-9(2)7-8-10-13-15(21)14-11(20)5-4-6-12(14)25-19(13)17(23)16(22)18(10)24-3/h4-7,20,22-23H,8H2,1-3H3	OQPZXQVAOOHEFP-UHFFFAOYSA-N	3,4,8-trihydroxy-2-methoxy-1-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one	C19H18O6	342.34260		chebi:35618	chebi:51149		reaxys	1298314;	;formula	C19H18O6;	;pmid	16651783
chebi:64289				5-methyltetrahydrosarcinapterin		5-methyl-5,6,7,8-tetrahydrosarcinapterin	5-Methyl-H4SPT	919.82320	[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C	DVZXLRSUEMKBID-XVKAKHOPSA-N	5-Methyl-tetrahydrosarcinapterin	C36H54N7O19P	InChI=1S/C36H54N7O19P/c1-15(26-16(2)39-31-27(43(26)3)33(54)42-36(37)41-31)38-18-6-4-17(5-7-18)12-20(44)28(50)21(45)13-59-35-30(52)29(51)23(61-35)14-60-63(57,58)62-22(9-11-25(48)49)32(53)40-19(34(55)56)8-10-24(46)47/h4-7,15-16,19-23,26,28-30,35,38,44-45,50-52H,8-14H2,1-3H3,(H,40,53)(H,46,47)(H,48,49)(H,55,56)(H,57,58)(H4,37,39,41,42,54)/t15-,16+,19+,20+,21-,22+,23-,26+,28+,29-,30-,35+/m1/s1				kegg	C18799;	;metacyc	CPD-9;	;formula	C36H54N7O19P;	;pmid	8555232
chebi:47995				hydroxy-L-tryptophan		C11H12N2O3		chebi:84194		formula	C11H12N2O3
chebi:3556				Cercosporin		Cercosporin	COc1c(C[C@H](C)O)c2c3c(C[C@H](C)O)c(OC)c(=O)c4c(O)cc5OCOc6cc(O)c(c2c6c5c34)c1=O	C29H26O10	534.512	DGAZLNHJYDOWLG-QWRGUYRKSA-N	InChI=1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-33H,5-6,9H2,1-4H3/t10-,11-/m0/s1				cas	35082-49-6;	;kegg	C10309;	;knapsack	C00002801;	;formula	C29H26O10
chebi:2708				Androcymbine		Androcymbine	371.428	ABMMKLCVJJTPJD-LHSJRXKWSA-N	COC1=C[C@@]23CCN(C)[C@@H](CCc4cc(OC)c(O)c(OC)c24)C3=CC1=O	C21H25NO5	InChI=1S/C21H25NO5/c1-22-8-7-21-11-17(26-3)15(23)10-13(21)14(22)6-5-12-9-16(25-2)19(24)20(27-4)18(12)21/h9-11,14,24H,5-8H2,1-4H3/t14-,21+/m0/s1				cas	2115-98-2;	;kegg	C10569;	;knapsack	C00002314;	;formula	C21H25NO5
chebi:51760				Alexa Fluor 546		InChI=1S/C44H47Cl3N4O14S3.Na/c1-19-16-43(3,4)49-35-21(19)14-23-29(24-15-22-20(2)17-44(5,6)50-36(22)41(68(61,62)63)38(24)64-37(23)40(35)67(58,59)60)30-31(42(56)57)32(45)34(47)39(33(30)46)66-18-25(52)48-13-9-7-8-10-28(55)65-51-26(53)11-12-27(51)54;/h14-15,19-20,49H,7-13,16-18H2,1-6H3,(H,48,52)(H,56,57)(H,58,59,60)(H,61,62,63);/q;+1/p-1	1080.39800	ZAINTDRBUHCDPZ-UHFFFAOYSA-M	Alexa Fluor 546 carboxylic acid, succinimidyl ester	sodium 6-(2-carboxy-3,4,6-trichloro-5-{[2-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}amino)-2-oxoethyl]thio}phenyl)-2,2,4,8,10,10-hexamethyl-3,4,5a,8,9,10,11,12a-octahydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-12,14-disulfonate	[H+].[Na+].CC1CC(C)(C)Nc2c1cc1c(Oc3c(c4=NC(C)(C)CC(C)c4cc3=C1c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)c(Cl)c(Cl)c1C(O)=O)S([O-])(=O)=O)c2S([O-])(=O)=O	C44H46Cl3N4NaO14S3				formula	C44H46Cl3N4NaO14S3
chebi:19375				2,5-dichloro-cis,cis-muconate(2-)		InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2+	(2E,4E)-2,5-dichlorohexa-2,4-dienedioate	2,5-dichloro-cis,cis-muconate	HECLTTZJJYETPR-ZPUQHVIOSA-L	C6H2Cl2O4	[O-]C(=O)C(\\Cl)=C/C=C(/Cl)C([O-])=O	208.98308		chebi:38425		um-bbd_compid	c0591;	;formula	C6H2Cl2O4
chebi:71449				hexadec-9-enoate		InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/p-1	hexadec-9-enoate	hexadec-9-enoate(1-)	253.40030	[H]C(CCCCCC)=C([H])CCCCCCCC([O-])=O	SECPZKHBENQXJG-UHFFFAOYSA-M	9-hexadecenoate	9-hexadecenoate(1-)	C16H29O2		chebi:2580	chebi:78095	chebi:57560		formula	C16H29O2
chebi:102374				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		InChI=1S/C24H33N3O5/c1-26-7-9-27(10-8-26)22(29)13-17-12-19-18-11-16(25-24(30)15-3-2-4-15)5-6-20(18)32-23(19)21(14-28)31-17/h5-6,11,15,17,19,21,23,28H,2-4,7-10,12-14H2,1H3,(H,25,30)/t17-,19+,21-,23-/m1/s1	CN1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5	SOARVSRWKWCBLL-GUBFDYSESA-N	443.537	C24H33N3O5				lincs	LSM-13725;	;formula	C24H33N3O5
chebi:119955				5-[(3,4-dimethylphenoxy)methyl]-N-methyl-N-(4-oxanylmethyl)-3-isoxazolecarboxamide		CPFFNBBHIQYZGP-UHFFFAOYSA-N	CC1=C(C=C(C=C1)OCC2=CC(=NO2)C(=O)N(C)CC3CCOCC3)C	C20H26N2O4	358.432	InChI=1S/C20H26N2O4/c1-14-4-5-17(10-15(14)2)25-13-18-11-19(21-26-18)20(23)22(3)12-16-6-8-24-9-7-16/h4-5,10-11,16H,6-9,12-13H2,1-3H3		chebi:35618		lincs	LSM-31398;	;formula	C20H26N2O4
chebi:95830				(8S,9S)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C26H39N5O5/c1-19-14-30(20(2)17-32)25(33)9-5-10-31-22(13-27-28-31)18-36-24(19)16-29(3)15-21-7-4-8-23-26(21)35-12-6-11-34-23/h4,7-8,13,19-20,24,32H,5-6,9-12,14-18H2,1-3H3/t19-,20+,24+/m0/s1	501.619	C26H39N5O5	XBPVHNZVBFLVIV-DCLXLUIPSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)[C@H](C)CO		chebi:24995		lincs	LSM-7209;	;formula	C26H39N5O5
chebi:71165				N-acyl-15-methylhexadecasphing-4-enine-1-phosphate		N-acyl-15-methylhexadecasphingosine-1-phosphate	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(O)=O)NC([*])=O	C18H35NO6PR		chebi:13956		formula	C18H35NO6PR
chebi:74626				Ins-1-P-Cer C 46:0(1-)		O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C(O)[*]	C52H103NO13P	IPC-C 46:0(1-)	inositol-P-ceramide C 46:0(1-)		chebi:74596		formula	C52H103NO13P
chebi:116684				1-[1-(1-cyclopentyl-5-tetrazolyl)-2-methylpropyl]-4-(2-fluorophenyl)piperazine		372.484	ZCHBJHCXZAOMIR-UHFFFAOYSA-N	InChI=1S/C20H29FN6/c1-15(2)19(20-22-23-24-27(20)16-7-3-4-8-16)26-13-11-25(12-14-26)18-10-6-5-9-17(18)21/h5-6,9-10,15-16,19H,3-4,7-8,11-14H2,1-2H3	CC(C)C(C1=NN=NN1C2CCCC2)N3CCN(CC3)C4=CC=CC=C4F	C20H29FN6				lincs	LSM-28139;	;formula	C20H29FN6
chebi:106759				4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CNC	InChI=1S/C26H40F3N3O5/c1-17-15-32(18(2)16-33)25(35)21-13-20(31-24(34)10-11-26(27,28)29)8-9-22(21)37-19(3)7-5-6-12-36-23(17)14-30-4/h8-9,13,17-19,23,30,33H,5-7,10-12,14-16H2,1-4H3,(H,31,34)/t17-,18-,19-,23-/m0/s1	QBUCHBBMZJBUJI-KGYLXKDPSA-N	C26H40F3N3O5	531.609		chebi:24995		lincs	LSM-18114;	;formula	C26H40F3N3O5
chebi:96886				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		XSAFYGBYABXFOO-ZRCGQRJVSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)C)N=N2)[C@@H](C)CO	C24H37N5O3	443.583	InChI=1S/C24H37N5O3/c1-18-7-9-21(10-8-18)13-27(4)15-23-19(2)12-29(20(3)16-30)24(31)6-5-11-28-14-22(17-32-23)25-26-28/h7-10,14,19-20,23,30H,5-6,11-13,15-17H2,1-4H3/t19-,20+,23-/m1/s1		chebi:24995		lincs	LSM-8265;	;formula	C24H37N5O3
chebi:126032				[(1S,2aR,8bR)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone		COC1=CC=CC(=C1)C(=O)N2C[C@H]3[C@H]([C@H](N3CC4=CC=CC=C4Cl)CO)C5=CC=CC=C52	C26H25ClN2O3	WOAUBZGAPTUEMV-ISJGIBHGSA-N	InChI=1S/C26H25ClN2O3/c1-32-19-9-6-8-17(13-19)26(31)29-15-23-25(20-10-3-5-12-22(20)29)24(16-30)28(23)14-18-7-2-4-11-21(18)27/h2-13,23-25,30H,14-16H2,1H3/t23-,24+,25+/m0/s1	448.942				lincs	LSM-37599;	;formula	C26H25ClN2O3
chebi:60815				lysobisphosphatidic acid		bis(monoacylglycerol) hydrogen phosphate	LBPA	BMP		chebi:32957		pmid	19857945	12008959	10101262	18052935;	;formula	
chebi:36431		chebi:181829		angelic acid		C5H8O2	cis-2,3-dimethylacrylic acid	cis-2-methyl-2-butenoic acid	Z-2-methylcrotonic acid	2-methylisocrotonic acid	Z-2-methyl-2-butenoic acid	(2Z)-2-methylbut-2-enoic acid	alpha-methylisocrotonic acid	Angelikasaeure	acido angelico	Angelic acid	100.11582	UIERETOOQGIECD-ARJAWSKDSA-N	[H]\\C(C)=C(/C)C(O)=O	(Z)-2-methylcrotonic acid	Angelicasaeure	acide angelique	cis-2-dimethylcrotonic acid	InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-	2-methyl-2Z-butenoic acid		chebi:36432		wikipedia	Angelic_acid;	;cas	565-63-9;	;hmdb	HMDB29608;	;gmelin	1420216;	;formula	C5H8O2;	;lipid_maps_instance	LMFA01020029;	;beilstein	1720302;	;patent	US4613680;	;reaxys	1720302;	;pmid	720485
chebi:99618				LSM-10997		JJLSIBFTWJLCMJ-PBASOCQRSA-N	C23H33N3O4	CCN1[C@@H]2CN3C(=CC=C(C3=O)C4=CCCCC4)[C@H]1[C@H]([C@@H]2CO)C(=O)NCCOC	415.527	InChI=1S/C23H33N3O4/c1-3-25-19-13-26-18(10-9-16(23(26)29)15-7-5-4-6-8-15)21(25)20(17(19)14-27)22(28)24-11-12-30-2/h7,9-10,17,19-21,27H,3-6,8,11-14H2,1-2H3,(H,24,28)/t17-,19-,20+,21+/m1/s1		chebi:46770		lincs	LSM-10997;	;formula	C23H33N3O4
chebi:95423				(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		InChI=1S/C32H47N3O6/c1-22-17-35(23(2)20-36)32(37)27-16-26(33(4)5)11-13-28(27)41-24(3)9-7-8-14-38-31(22)19-34(6)18-25-10-12-29-30(15-25)40-21-39-29/h10-13,15-16,22-24,31,36H,7-9,14,17-21H2,1-6H3/t22-,23+,24-,31-/m0/s1	WIYHORLWMFSPCL-PKWXPSSRSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	569.733	C32H47N3O6		chebi:24995		lincs	LSM-6802;	;formula	C32H47N3O6
chebi:59375				glycopeptidolipid		glycopeptidolipids		chebi:24396	chebi:46895		formula	
chebi:47892				4'-O-beta-D-glucosyl-cis-p-coumarate		OC[C@H]1O[C@@H](Oc2ccc(cc2)\\C=C/C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O	4'-O-beta-D-glucosyl-cis-4-coumarate	LJFYQZQUAULRDF-LSSWKVNRSA-M	(2Z)-3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylate	InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-3-/t10-,12-,13+,14-,15-/m1/s1	C15H17O8	(2Z)-3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoate	325.29068		chebi:47893		kegg	C06739;	;formula	C15H17O8
chebi:89645				3-Hydroxyfluorene		InChI=1S/C13H10O/c14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h1-6,8,14H,7H2	C1=CC=C2C(=C1)CC=3C=CC(=CC32)O	9H-fluoren-3-ol	182.218	PVUBSZGNXLNTLX-UHFFFAOYSA-N	C13H10O				hmdb	HMDB59802;	;formula	C13H10O
chebi:66017				hispidospermidin		[H][C@]12C[C@]34CC[C@@]1(C)O[C@](C)([C@H]2NCCCCN(C)CCCN(C)C)[C@@]3([H])CC[C@H]4C	C25H47N3O	InChI=1S/C25H47N3O/c1-19-10-11-21-24(3)22(20-18-25(19,21)13-12-23(20,2)29-24)26-14-7-8-16-28(6)17-9-15-27(4)5/h19-22,26H,7-18H2,1-6H3/t19-,20-,21-,22+,23-,24+,25+/m1/s1	(-)-hispidospermidin	405.66020	JIRJLWLQLDLWSW-XNDBBLGPSA-N	N-[3-(dimethylamino)propyl]-N-methyl-N'-[(3R,3aS,6R,7R,8S,9S,9aS)-3,6,9-trimethyldecahydro-6,9-epoxy-3a,7-methanocyclopenta[8]annulen-8-yl]butane-1,4-diamine		chebi:37407		patent	EP0600342	US5430050;	;pmid	7509787	7509786;	;formula	C25H47N3O;	;reaxys	6848749
chebi:20435				p-mercuribenzoate		C7H4HgO2	FVFZSVRSDNUCGG-UHFFFAOYSA-M	320.69546	InChI=1S/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);/p-1	4-mercuribenzoate	(4-carboxylatophenyl)mercurate(1-)	p-Mercuribenzoate	[O-]C(=O)c1ccc([Hg])cc1		chebi:25193		kegg	C00985;	;formula	C7H4HgO2
chebi:73362				Ala-Leu-Asp-Gly		C15H26N4O7	InChI=1S/C15H26N4O7/c1-7(2)4-9(18-13(24)8(3)16)15(26)19-10(5-11(20)21)14(25)17-6-12(22)23/h7-10H,4-6,16H2,1-3H3,(H,17,25)(H,18,24)(H,19,26)(H,20,21)(H,22,23)/t8-,9-,10-/m0/s1	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(O)=O	DCUCOIYYUBILPS-GUBZILKMSA-N	ALDG	A-L-D-G	L-alanyl-L-leucyl-L-alpha-aspartylglycine	374.38950	L-Ala-L-Leu-L-Asp-Gly		chebi:48030		formula	C15H26N4O7
chebi:33216		chebi:22900	chebi:31295	chebi:47094		bisphenol A		4,4'-Bisphenol A	CC(C)(c1ccc(O)cc1)c1ccc(O)cc1	4,4'-(propane-2,2-diyl)diphenol	bisphenol A	2,2-Bis(4-Hydroxyphenyl)propane	bisphenol-A	2,2-Bis(p-hydroxyphenyl)propane	Bisphenol A	InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3	2,2-Di(4-hydroxyphenyl)propane	4,4'-Isopropylidenediphenol	228.28634	IISBACLAFKSPIT-UHFFFAOYSA-N	4,4'-(1-Methylethylidene)bisphenol	2,2-Di(4-phenylol)propane	C15H16O2				wikipedia	Bisphenol_A;	;um-bbd_compid	c0764;	;lincs	LSM-37080;	;kegg	C13624;	;hmdb	HMDB32133;	;formula	C15H16O2;	;cas	80-05-7;	;drugbank	DB06973;	;pmid	16904728	25663485	25148994	25524584	24471646	25042713	25569640	25637671	11361040	10593191;	;reaxys	1107700
chebi:81896				Diphenadione		InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H	340.37130	JYGLAHSAISAEAL-UHFFFAOYSA-N	O=C(C(c1ccccc1)c1ccccc1)C1C(=O)c2ccccc2C1=O	C23H16O3				cas	82-66-6;	;kegg	C18698	D07136;	;formula	C23H16O3
chebi:73809				Ala-Val		CC(C)[C@H](NC(=O)[C@H](C)N)C(O)=O	LIWMQSWFLXEGMA-WDSKDSINSA-N	InChI=1S/C8H16N2O3/c1-4(2)6(8(12)13)10-7(11)5(3)9/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1	AV	188.22420	N-L-Alanyl-L-valine	L-alanyl-L-valine	C8H16N2O3	alanylvaline	L-Ala-L-Val		chebi:46761		cas	3303-45-5;	;hmdb	HMDB28700;	;reaxys	1726329;	;formula	C8H16N2O3
chebi:97823				LSM-9202		RWDQACDHOIJVRL-OXXUSNJHSA-N	C19H25N3O4	InChI=1S/C19H25N3O4/c1-11(24)22-15-9-21-14(7-4-8-16(21)25)18(22)17(13(15)10-23)19(26)20-12-5-2-3-6-12/h4,7-8,12-13,15,17-18,23H,2-3,5-6,9-10H2,1H3,(H,20,26)/t13-,15-,17+,18+/m0/s1	359.420	CC(=O)N1[C@H]2CN3C(=O)C=CC=C3[C@@H]1[C@@H]([C@H]2CO)C(=O)NC4CCCC4		chebi:46770		lincs	LSM-9202;	;formula	C19H25N3O4
chebi:9128				Sesartemin		C23H26O8	DHWUVPPRBIJJKS-VUEDXXQZSA-N	COc1cc(cc2OCOc12)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(OC)c(OC)c1	Sesartemin	InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3/t14-,15-,20+,21+/m0/s1	430.449				cas	77394-27-5;	;kegg	C10884;	;knapsack	C00002627;	;formula	C23H26O8
chebi:26392				purine nucleoside monophosphate		purine nucleoside monophosphates		chebi:17188		
chebi:7508		chebi:44577		framycetin		framycetine	framycetinum	Neomycin B	framicetina	Fradiomycin B	InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1	Framycetin	(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside	C23H46N6O13	NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	PGBHMTALBVVCIT-VCIWKGPPSA-N	614.64370				beilstein	101621;	;lincs	LSM-5787;	;kegg	D05140	C01737;	;pdbechem	NMY;	;formula	C23H46N6O13;	;cas	119-04-0;	;drugbank	DB00452;	;pmid	25450807	25588492	25230155	8548964	25129497;	;metacyc	CPD-14142;	;reaxys	101621
chebi:102641				2-[(2R,4aS,12aS)-8-[[(3-methoxyanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-phenylethyl)acetamide		572.653	UEIQSFPBDLFQGU-WGHVJBFBSA-N	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC(=CC=C4)OC)CC(=O)NCCC5=CC=CC=C5	InChI=1S/C32H36N4O6/c1-36-27-13-12-25(19-30(37)33-16-15-21-7-4-3-5-8-21)42-29(27)20-41-28-14-11-23(18-26(28)31(36)38)35-32(39)34-22-9-6-10-24(17-22)40-2/h3-11,14,17-18,25,27,29H,12-13,15-16,19-20H2,1-2H3,(H,33,37)(H2,34,35,39)/t25-,27+,29-/m1/s1	C32H36N4O6				lincs	LSM-13988;	;formula	C32H36N4O6
chebi:116479				5-[[(4-methoxyanilino)-sulfanylidenemethyl]amino]-1H-pyrazole-4-carboxylic acid ethyl ester		CCOC(=O)C1=C(NN=C1)NC(=S)NC2=CC=C(C=C2)OC	UGIWPJOWXGBXGH-UHFFFAOYSA-N	InChI=1S/C14H16N4O3S/c1-3-21-13(19)11-8-15-18-12(11)17-14(22)16-9-4-6-10(20-2)7-5-9/h4-8H,3H2,1-2H3,(H3,15,16,17,18,22)	C14H16N4O3S	320.368				lincs	LSM-27933;	;formula	C14H16N4O3S
chebi:92125				LSM-2128		359.422	CC1(CC2=CC(=C(C=C2C3=CC4=NC5=CC=CC=C5N=C4N31)OC)OC)C	HIXSPVQXXDULHS-UHFFFAOYSA-N	C22H21N3O2	InChI=1S/C22H21N3O2/c1-22(2)12-13-9-19(26-3)20(27-4)10-14(13)18-11-17-21(25(18)22)24-16-8-6-5-7-15(16)23-17/h5-11H,12H2,1-4H3				lincs	LSM-2128;	;formula	C22H21N3O2
chebi:110879				(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		InChI=1S/C30H46N4O4/c1-22-18-34(23(2)21-35)30(36)27-17-26(32(4)5)10-11-28(27)38-24(3)9-7-8-16-37-29(22)20-33(6)19-25-12-14-31-15-13-25/h10-15,17,22-24,29,35H,7-9,16,18-21H2,1-6H3/t22-,23-,24+,29-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	ZQLCRBSTGDSWQO-OODISRMCSA-N	C30H46N4O4	526.712		chebi:24995		lincs	LSM-22323;	;formula	C30H46N4O4
chebi:103901				2-[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]acetic acid [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] ester		444.030	OWJNNMGFSZEVIL-WNOPAQSVSA-N	C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C[N+]2=C3CCCCCN3C(=C2)C4=CC=C(C=C4)Cl)C(C)C	InChI=1S/C26H36ClN2O2/c1-18(2)22-13-8-19(3)15-24(22)31-26(30)17-28-16-23(20-9-11-21(27)12-10-20)29-14-6-4-5-7-25(28)29/h9-12,16,18-19,22,24H,4-8,13-15,17H2,1-3H3/q+1/t19-,22+,24-/m1/s1	C26H36ClN2O2		chebi:46874		lincs	LSM-15254;	;formula	C26H36ClN2O2
chebi:53651		chebi:62083		alpha-D-galactosyl-(1->3)-D-galactose		alpha-D-Galp-(1->3)-D-Galp	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11?,12-/m1/s1	3-O-alpha-D-galactopyranosyl-D-galactopyranose	galactose-alpha-(1,3)-galactose	galactose-alpha-1,3-galactose	Gal-alpha(1,3)Gal	alpha1,3Gal	OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	342.29650	human blood group type B linear epitope	dialphaGal	C12H22O11	Gal(alpha1-3)Gal	Gal-alpha1,3-Gal	QIGJYVCQYDKYDW-SDOYDPJRSA-N	3-O-alpha-D-Galactopyranosyl-D-galactose	alpha-D-Gal-(1->3)-D-Gal	(Gal)2	Galalpha1-3Gal	alpha-Gal	alpha-D-galactosyl-(1->3)-D-galactose	Bdi-epitope	Galalpha,3Gal	Bdi	Galalpha1,3Gal	alpha-D-galactopyranosyl-(1->3)-D-galactose				kegg	G00406;	;pmid	19695255	12626386	9038265	7595205	10988247	1372543	10355731	19913595	7688662	14631106	8154046	10642605	17006649	2410529	25439422	19070355	17991151	10096519	7524207	27373998	11055406	7438134	17724458	10839120	21496117	8279016	9068006	10503783;	;formula	C12H22O11;	;reaxys	1435319
chebi:73124				1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine		Phosphatidylethanolamine(34:1)	1-palmitoyl-2-oleoyl-GPE	GPEtn(16:0/18:1)	(19R)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda(5)-phosphapentacosan-19-yl (9Z)-octadec-9-enoate	Phosphatidylethanolamine(16:0/18:1)	1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine	717.99640	C39H76NO8P	PE(16:0/18:1)	GPEtn(16:0/18:1omega9)	FHQVHHIBKUMWTI-OTMQOFQLSA-N	16:0-18:1-PE	1-16:0-2-18:1-phosphatidylethanolamine	Phosphatidylethanolamine(16:0/18:1omega9)	GPE(34:1)	PE(16:0/18:1omega9)	1-hexadecanoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine	InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1	GPE(16:0/18:1)	PE(16:0/18:1(9Z))	GPEtn(34:1)	(R)-1-((((2-Aminoethoxy)hydroxyphosphinyl)oxy)methyl)-2-((1-oxohexadecyl)oxy)ethyl oleate	PE(34:1)	[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C/CCCCCCCC		chebi:64674		pmid	24362891;	;kegg	C13877;	;hmdb	HMDB08927;	;formula	C39H76NO8P;	;lipid_maps_instance	LMGP02010009;	;cas	26662-94-2;	;reaxys	2033440;	;metacyc	CPD-8283
chebi:129864				1-[(3aS,4R,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone		InChI=1S/C23H26N2O2/c26-14-21-18-10-11-25(22(27)12-15-6-7-15)23(18)19-13-17(8-9-20(19)24-21)16-4-2-1-3-5-16/h1-5,8-9,13,15,18,21,23-24,26H,6-7,10-12,14H2/t18-,21-,23-/m0/s1	362.466	C1CN([C@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC=CC=C4)CO)C(=O)CC5CC5	C23H26N2O2	MBJPQUOUDOTXDS-HARLFGEKSA-N				lincs	LSM-41415;	;formula	C23H26N2O2
chebi:96336				N-[[(2S,3R)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		XXZIILLLBOPLBY-GKAYAJSDSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@@H]1CN(C)C(=O)CC3=CC=NC=C3)[C@@H](C)CO	480.557	InChI=1S/C26H32N4O5/c1-17-14-30(18(2)16-31)26(34)22-11-21(6-5-19(3)32)13-28-25(22)35-23(17)15-29(4)24(33)12-20-7-9-27-10-8-20/h7-11,13,17-19,23,31-32H,12,14-16H2,1-4H3/t17-,18+,19+,23-/m1/s1	C26H32N4O5		chebi:35618		lincs	LSM-7715;	;formula	C26H32N4O5
chebi:127221				4,4,4-trifluoro-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		SGONDPMGILSHIM-XLNZFTOWSA-N	536.587	C27H35F3N4O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	InChI=1S/C27H35F3N4O4/c1-18-14-34(19(2)17-35)26(37)13-21-12-22(32-25(36)6-9-27(28,29)30)4-5-23(21)38-24(18)16-33(3)15-20-7-10-31-11-8-20/h4-5,7-8,10-12,18-19,24,35H,6,9,13-17H2,1-3H3,(H,32,36)/t18-,19+,24+/m0/s1				lincs	LSM-38781;	;formula	C27H35F3N4O4
chebi:8986				SK&F 86466		RSRUDTPYRBLHEO-UHFFFAOYSA-N	C11H14ClN	195.689	InChI=1S/C11H14ClN/c1-13-7-5-9-3-2-4-11(12)10(9)6-8-13/h2-4H,5-8H2,1H3	CN1CCc2cccc(Cl)c2CC1	SK&F 86466				cas	73943-10-9;	;kegg	C10970;	;formula	C11H14ClN
chebi:63775				1,2-dioleoyl-3-beta-D-galactosyl-sn-glycerol		1,2-di-(9Z-octadecenoyl)-3-beta-D-galactosyl-sn-glycerol	(2S)-3-(beta-D-galactopyranosyloxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate	C45H82O10	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	3-O-beta-D-Galp-1,2-di-O-Ole-sn-GRO	InChI=1S/C45H82O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39,42-46,49-51H,3-16,21-37H2,1-2H3/b19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1	783.12660	FYKCSQSTKDUTFT-KMILUJHCSA-N	1,2-di-O-oleoyl-3-O-(beta-D-galactopyranosyl)-sn-glycerol	1,2-di-O-oleoyl-3-O-(beta-D-galactosyl)-sn-glycerol		chebi:17615	chebi:63887		pmid	21601180;	;formula	C45H82O10;	;reaxys	9248316
chebi:99669				2-[(3R,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyridin-4-ylethyl)acetamide		349.425	RNNHPDFMCSWFHC-TWMKSMIVSA-N	C1C[C@@H]2[C@H](COC[C@@H](CN2)O)O[C@@H]1CC(=O)NCCC3=CC=NC=C3	C18H27N3O4	InChI=1S/C18H27N3O4/c22-14-10-21-16-2-1-15(25-17(16)12-24-11-14)9-18(23)20-8-5-13-3-6-19-7-4-13/h3-4,6-7,14-17,21-22H,1-2,5,8-12H2,(H,20,23)/t14-,15+,16-,17+/m1/s1				lincs	LSM-11048;	;formula	C18H27N3O4
chebi:91266				vitetrifolin D		JSGVRMXIAILPPO-FWPWNEHFSA-N	406.556	C1CCC(C2=C1[C@]([C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)C)(C)CCC(C=C)(C)O)(C)C	C24H38O5	(1S,2R,3S,4R)-4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8-tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1,2-diyl diacetate	InChI=1S/C24H38O5/c1-9-23(7,27)13-14-24(8)15(2)20(28-16(3)25)21(29-17(4)26)19-18(24)11-10-12-22(19,5)6/h9,15,20-21,27H,1,10-14H2,2-8H3/t15-,20-,21+,23?,24-/m1/s1		chebi:47622	chebi:26878		cas	351427-18-4;	;knapsack	C00033484;	;pmid	23662135	11975496	23403897	23522912	15621610;	;formula	C24H38O5;	;reaxys	9160882
chebi:15738		chebi:45788	chebi:15106	chebi:9252		staurosporine		(+)-Staurosporine	466.53120	Staurosporin	InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13	(5S,6R,7R,9R)-6-methoxy-5-methyl-7-methylamino-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one	HKSZLNNOFSGOKW-FYTWVXJKSA-N	C28H26N4O3	STS	Staurosporine				lincs	LSM-1103;	;kegg	C02079;	;formula	C28H26N4O3;	;cas	62996-74-1;	;drugbank	DB02010;	;knapsack	C00018127
chebi:82518				trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene		C20H18O2	InChI=1S/C20H18O2/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18(21)20(17)22/h3-10,18,20-22H,1-2H3/t18-,20-/m0/s1	trans-DMBA-3,4-dihydrodiol	YZIIKMBFHLJAFT-ICSRJNTNSA-N	Cc1c2ccccc2c(C)c2c3C=C[C@H](O)[C@@H](O)c3ccc12	290.35570		chebi:25962		cas	68162-13-0;	;kegg	C19490;	;formula	C20H18O2
chebi:122179				N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methyl-3-pyrazolecarboxamide		C14H16N4O2S	OADBTQUFJGRQOJ-UHFFFAOYSA-N	304.369	InChI=1S/C14H16N4O2S/c1-18-9(6-7-16-18)13(20)17-14-11(12(15)19)8-4-2-3-5-10(8)21-14/h6-7H,2-5H2,1H3,(H2,15,19)(H,17,20)	CN1C(=CC=N1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)N				lincs	LSM-33622;	;formula	C14H16N4O2S
chebi:77293				(E)-2,3-didehydropristanoyl-CoA(4-)		(2E)-pristenoyl-CoA	C40H66N7O17P3S	WLOASZHRLIOYIA-TXRROMTDSA-J	CC(C)CCCC(C)CCCC(C)CC\\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	1041.97700	InChI=1S/C40H70N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h16,23-27,29,32-34,38,49-50H,8-15,17-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-4/b28-16+/t26?,27?,29-,32-,33-,34+,38-/m1/s1	(E)-2,3-didehydropristanoyl-coenzyme A(4-)		chebi:68458		formula	C40H66N7O17P3S
chebi:124755				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3-oxanyl]-4-oxanecarboxamide		BGYIYMFDHNUKRK-RDBSUJKOSA-N	383.464	C17H25N3O5S	InChI=1S/C17H25N3O5S/c21-10-14-13(19-16(23)11-3-6-24-7-4-11)2-1-12(25-14)9-15(22)20-17-18-5-8-26-17/h5,8,11-14,21H,1-4,6-7,9-10H2,(H,19,23)(H,18,20,22)/t12-,13+,14+/m1/s1	C1C[C@@H]([C@@H](O[C@H]1CC(=O)NC2=NC=CS2)CO)NC(=O)C3CCOCC3				lincs	LSM-36197;	;formula	C17H25N3O5S
chebi:125586				(6S,10bR)-6-[4-(methylthio)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline		InChI=1S/C19H21NS/c1-21-15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3/t18-,19+/m0/s1	YVKDUIAAPBKHMJ-RBUKOAKNSA-N	295.444	C19H21NS	CSC1=CC=C(C=C1)[C@@H]2CN3CCC[C@@H]3C4=CC=CC=C24				lincs	LSM-37128;	;formula	C19H21NS
chebi:28708		chebi:1564	chebi:20093		3-isopropylcatechol		3-isopropylpyrocatechol	C9H12O2	InChI=1S/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3	1,2-dihydroxy-3-isopropyl benzene	152.19040	3-isopropylbenzene-1,2-diol	XLZHGKDRKSKCAU-UHFFFAOYSA-N	3-(1-methylethyl)-1,2-benzenediol	CC(C)c1cccc(O)c1O				kegg	C01014;	;formula	C9H12O2;	;cas	2138-48-9;	;reaxys	2043545;	;pmid	7811094	8899984;	;metacyc	CPD-14151
chebi:84085				2-(acetylamino)-4-methylphenyl acetate		InChI=1S/C11H13NO3/c1-7-4-5-11(15-9(3)14)10(6-7)12-8(2)13/h4-6H,1-3H3,(H,12,13)	2-(acetylamino)-4-methylphenyl acetate	C11H13NO3	207.22580	(2-acetamido-4-methylphenyl)acetate	2-acetamido-4-methylphenyl acetate	CC(=O)Nc1cc(C)ccc1OC(C)=O	GPJFMEZBKSINFK-UHFFFAOYSA-N		chebi:47622	chebi:22160		reaxys	3287935;	;formula	C11H13NO3
chebi:122175				2-(2-chloro-3-pyridinyl)-1,3-benzothiazole		C1=CC=C2C(=C1)N=C(S2)C3=C(N=CC=C3)Cl	C12H7ClN2S	BTZQMMNGDIRTEN-UHFFFAOYSA-N	InChI=1S/C12H7ClN2S/c13-11-8(4-3-7-14-11)12-15-9-5-1-2-6-10(9)16-12/h1-7H	246.717				lincs	LSM-33618;	;formula	C12H7ClN2S
chebi:129955				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CNC)[C@@H](C)CO	477.576	QOQOLXTVYWSIIG-QYWGDWMGSA-N	C23H31N3O6S	InChI=1S/C23H31N3O6S/c1-15-13-26(16(2)14-27)23(28)19-6-5-7-20(22(19)32-21(15)12-24-3)25-33(29,30)18-10-8-17(31-4)9-11-18/h5-11,15-16,21,24-25,27H,12-14H2,1-4H3/t15-,16-,21-/m0/s1		chebi:35358		lincs	LSM-41506;	;formula	C23H31N3O6S
chebi:18847				1'-phospho-L-histidine		(S)-2-amino-3-(1-phosphono-imidazol-4-yl)propanoic acid	histidine-3-phosphate [misnomer]	histidine-N1'-phosphate	tele-phosphohistidine	tau-phosphohistidine	1'-phospho-L-histidine		chebi:26048		formula	
chebi:115528				N-(cyclopentylideneamino)-4-(2,5-dimethyl-1-pyrrolyl)benzamide		C18H21N3O	CC1=CC=C(N1C2=CC=C(C=C2)C(=O)NN=C3CCCC3)C	InChI=1S/C18H21N3O/c1-13-7-8-14(2)21(13)17-11-9-15(10-12-17)18(22)20-19-16-5-3-4-6-16/h7-12H,3-6H2,1-2H3,(H,20,22)	295.380	PWNQPIYFCSGLBO-UHFFFAOYSA-N				lincs	LSM-26985;	;formula	C18H21N3O
chebi:73167				concanamycin A		[H][C@@]1(OC(=O)\\C(OC)=C\\C(C)=C\\[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)C\\C(C)=C\\C=C\\[C@@H]1OC)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@H](O1)\\C=C\\C	(5R)-3-O-(4-O-carbamoyl-2,6-dideoxy-beta-D-arabino-hexopyranosyl)-2,4-dideoxy-1-C-{(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl}-4-methyl-5-[(1E)-prop-1-en-1-yl]-alpha-D-threo-pentopyranose	InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,46-/m1/s1	866.08600	C46H75NO14	DJZCTUVALDDONK-HQMSUKCRSA-N	folimycin		chebi:23003	chebi:73195		cas	80890-47-7;	;kegg	C15761;	;pmid	8621902	8391816	18387916	6511660	8242793	12186879	8024571	23038011	15638326	11297425	8050591;	;formula	C46H75NO14
chebi:69926				Girinimbine		InChI=1S/C18H17NO/c1-11-10-14-12-6-4-5-7-15(12)19-16(14)13-8-9-18(2,3)20-17(11)13/h4-10,19H,1-3H3	3,3,5-trimethyl-3,11-dihydropyrano[3,2-a]carbazole	C18H17NO	Cc1cc2c3ccccc3[nH]c2c2C=CC(C)(C)Oc12	263.33370	GAEQWKVGMHUUKO-UHFFFAOYSA-N				cas	23095-44-5;	;pmid	21302964;	;formula	C18H17NO
chebi:91797				1-[2-(4-chlorophenyl)ethyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol		InChI=1S/C19H22ClNO2/c1-21-10-9-14-11-19(23-2)18(22)12-16(14)17(21)8-5-13-3-6-15(20)7-4-13/h3-4,6-7,11-12,17,22H,5,8-10H2,1-2H3	DSTWURHEHMZWEI-UHFFFAOYSA-N	331.837	CN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)O)OC	C19H22ClNO2				lincs	LSM-1694;	;formula	C19H22ClNO2
chebi:94739				(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/t10-,14-/m1/s1	455.468	GPRBEKHLDVQUJE-QMTHXVAHSA-N	C16H17N5O7S2	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O		chebi:23066		lincs	LSM-5834;	;formula	C16H17N5O7S2
chebi:113841				1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C28H36F3N5O5	InChI=1S/C28H36F3N5O5/c1-16(2)32-27(40)35(5)14-24-17(3)13-36(18(4)15-37)25(38)22-12-21(10-11-23(22)41-24)34-26(39)33-20-8-6-19(7-9-20)28(29,30)31/h6-12,16-18,24,37H,13-15H2,1-5H3,(H,32,40)(H2,33,34,39)/t17-,18-,24-/m0/s1	579.612	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	GUUFQQDCAZBWHX-XFAGBWLFSA-N				lincs	LSM-25273;	;formula	C28H36F3N5O5
chebi:67080				cannabinerolic acid		InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/b16-12-	360.48710	3-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid	C22H32O4	CCCCCc1cc(O)c(C\\C=C(\\C)CCC=C(C)C)c(O)c1C(O)=O	SEEZIOZEUUMJME-VBKFSLOCSA-N		chebi:23778		reaxys	7340718;	;pmid	9607329	8663284	9862135;	;formula	C22H32O4;	;metacyc	CPD-7175
chebi:61933				glycerophosphoglycerol(1-)		OCC(O)COP([O-])(=O)OCC(O)CO	glycerophosphoglycerol	C6H14O8P	glycerophosphoglycerol anion	LLCSXHMJULHSJN-UHFFFAOYSA-M	245.14430	InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/p-1	bis(2,3-dihydroxypropyl) phosphate				formula	C6H14O8P
chebi:120796				N-[3-(1,3-dioxo-2-benzo[de]isoquinolinyl)propyl]-N-(4-methoxyphenyl)-2-thiophenecarboxamide		InChI=1S/C27H22N2O4S/c1-33-20-13-11-19(12-14-20)28(27(32)23-10-4-17-34-23)15-5-16-29-25(30)21-8-2-6-18-7-3-9-22(24(18)21)26(29)31/h2-4,6-14,17H,5,15-16H2,1H3	C27H22N2O4S	470.542	UCXWAMKRFSPWCE-UHFFFAOYSA-N	COC1=CC=C(C=C1)N(CCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O)C(=O)C5=CC=CS5				lincs	LSM-32239;	;formula	C27H22N2O4S
chebi:38209				chlorophyllide b		CCC1=C(C=O)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2	QPDWBRHRBKXUNS-IEEIVXFASA-K	chlorophyllide b	InChI=1S/C35H34N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20,31H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-3/t16-,20-,31+;/m0./s1	C35H31MgN4O6	627.94900	Chlorophyllid b				beilstein	10054580	8967487;	;cas	14428-12-7;	;kegg	C16541;	;formula	C35H31MgN4O6
chebi:121088				N-[2-(2-benzamidoethyl)-1-methyl-5-benzimidazolyl]-2-methoxybenzamide		InChI=1S/C25H24N4O3/c1-29-21-13-12-18(27-25(31)19-10-6-7-11-22(19)32-2)16-20(21)28-23(29)14-15-26-24(30)17-8-4-3-5-9-17/h3-13,16H,14-15H2,1-2H3,(H,26,30)(H,27,31)	428.484	CN1C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)N=C1CCNC(=O)C4=CC=CC=C4	AHZKLLCOCOJCAQ-UHFFFAOYSA-N	C25H24N4O3				lincs	LSM-32531;	;formula	C25H24N4O3
chebi:106802				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		InChI=1S/C28H41N3O6S/c1-20-18-31(21(2)19-32)28(33)25-16-23(30-38(34,35)24-11-6-5-7-12-24)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-29-4/h5-7,11-14,16,20-22,27,29-30,32H,8-10,15,17-19H2,1-4H3/t20-,21+,22-,27+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC	C28H41N3O6S	547.709	JLURSCHFCUHCJF-RYBWSMFQSA-N		chebi:24995		lincs	LSM-18157;	;formula	C28H41N3O6S
chebi:65192				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)]-D-GalNAc		1477.33190	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->6)]-D-GalpNAc	C56H92N4O41	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)OC(O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	InChI=1S/C56H92N4O41/c1-14-31(74)37(80)38(81)50(90-14)97-45-30(60-18(5)69)49(94-25(12-65)41(45)95-51-39(82)46(34(77)23(10-63)92-51)100-55(53(85)86)6-19(70)27(57-15(2)66)43(98-55)32(75)21(72)8-61)89-13-26-36(79)42(29(48(84)91-26)59-17(4)68)96-52-40(83)47(35(78)24(11-64)93-52)101-56(54(87)88)7-20(71)28(58-16(3)67)44(99-56)33(76)22(73)9-62/h14,19-52,61-65,70-84H,6-13H2,1-5H3,(H,57,66)(H,58,67)(H,59,68)(H,60,69)(H,85,86)(H,87,88)/t14-,19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48?,49+,50-,51-,52-,55-,56-/m0/s1	UMVJMFYOZWEWPJ-CTOGLWHLSA-N	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactopyranose				pmid	19443021;	;formula	C56H92N4O41
chebi:39455				unoprostone		InChI=1S/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,18-21,24-25H,2-5,7-8,10-16H2,1H3,(H,26,27)/b9-6-/t18-,19-,20+,21-/m1/s1	CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O	(+)-(Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl)-5-heptenoic acid	382.53412	13,14-dihydro-15-keto-20-ethyl PGF2alpha	(5Z,9alpha,11alpha)-9,11-dihydroxy-15-oxo-20a,20b-dihomoprost-5-en-1-oic acid	TVHAZVBUYQMHBC-SNHXEXRGSA-N	C22H38O5	(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid	unoprostone		chebi:35871	chebi:36066	chebi:17087		wikipedia	Unoprostone;	;cas	120373-36-6;	;beilstein	9363775;	;reaxys	9363775;	;formula	C22H38O5
chebi:31557				Esmeraldin A		Esmeraldin A	C30H21N4O5R	517.513	CC(O[*])c1cccc2nc3c(cc4N5c6cccc(C(O)=O)c6Nc6cccc(C(C)c4c3nc12)c56)C(O)=O				kegg	C12309;	;formula	C30H21N4O5R
chebi:46818				urate anion		urate anion				formula	
chebi:75460				meso-butane-2,3-diol		meso-dimethyl ethyleneglycol	(R,S)-butane-2,3-diol	(R*,S*)-2,3-butanediol	C4H10O2	(2S,3R)-2,3-butananediol	(R*,S*)-butane-2,3-diol	OWBTYPJTUOEWEK-ZXZARUISSA-N	(2S,3R)-butanane-2,3-diol	meso-2,3-butanediol	meso-butanediol	InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+	(R,S)-butylene glycol	(R,S)-2,3-butanediol	NSC 2164	90.12100	erythro-butane-2,3-diol	erythro-2,3-butanediol	UNII-F5IA8X9O8M	C[C@@H](O)[C@H](C)O	(2RS,3SR)-butane-2,3-diol	meso-butylene glycol	meso-2,3-dihydroxybutane	(2RS,3SR)-2,3-butanediol	(2R,3S)-butane-2,3-diol		chebi:62064		cas	5341-95-7;	;pmid	3426740	25056	11687934;	;metacyc	CPD-12004;	;formula	C4H10O2;	;reaxys	1718900
chebi:114700				N-(4,5-dimethyl-2-thiazolyl)cyclohexanecarboxamide		InChI=1S/C12H18N2OS/c1-8-9(2)16-12(13-8)14-11(15)10-6-4-3-5-7-10/h10H,3-7H2,1-2H3,(H,13,14,15)	ONHVSTCBBDWPOI-UHFFFAOYSA-N	238.351	C12H18N2OS	CC1=C(SC(=N1)NC(=O)C2CCCCC2)C				lincs	LSM-26162;	;formula	C12H18N2OS
chebi:5741				Hodgkinsine		DPVWJPVYOXKFRQ-BDMNMGLZSA-N	518.696	CN1CC[C@]2([C@@H]1Nc1ccccc21)c1cccc2c1N[C@@H]1N(C)CC[C@]21[C@@]12CCN(C)[C@@H]1Nc1ccccc21	Hodgkinsine	C33H38N6	InChI=1S/C33H38N6/c1-37-18-15-31(21-9-4-6-13-25(21)34-28(31)37)23-11-8-12-24-27(23)36-30-33(24,17-20-39(30)3)32-16-19-38(2)29(32)35-26-14-7-5-10-22(26)32/h4-14,28-30,34-36H,15-20H2,1-3H3/t28-,29+,30-,31-,32-,33+/m1/s1				cas	18210-71-4;	;kegg	C09211;	;knapsack	C00001738;	;formula	C33H38N6
chebi:124446				(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		431.612	ISZUZFSFVMPJQK-KHCICDEESA-N	C25H41N3O3	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3CCCCC3)[C@H](C)CO	InChI=1S/C25H41N3O3/c1-18-14-28(19(2)17-29)25(30)22-13-21(26(3)4)11-12-23(22)31-24(18)16-27(5)15-20-9-7-6-8-10-20/h11-13,18-20,24,29H,6-10,14-17H2,1-5H3/t18-,19-,24-/m1/s1		chebi:23665		lincs	LSM-35888;	;formula	C25H41N3O3
chebi:67862				coptisine		C1Oc2cc3CC[n+]4cc5c6OCOc6ccc5cc4-c3cc2O1	320.31880	C19H14NO4	Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizinium, 6,7-dihydro-	XYHOBCMEDLZUMP-UHFFFAOYSA-N	InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1	bis[methylenedioxy]protoberberine				cas	3486-66-6;	;kegg	C16938;	;pmid	21401114;	;formula	C19H14NO4
chebi:94303				3-(phenylmethyl)-2-[2-(3-pyridinyl)ethenyl]-4-quinazolinone		GEKDQXSPTHHANP-UHFFFAOYSA-N	InChI=1S/C22H17N3O/c26-22-19-10-4-5-11-20(19)24-21(13-12-17-9-6-14-23-15-17)25(22)16-18-7-2-1-3-8-18/h1-15H,16H2	C22H17N3O	339.391	C1=CC=C(C=C1)CN2C(=NC3=CC=CC=C3C2=O)C=CC4=CN=CC=C4				lincs	LSM-4936;	;formula	C22H17N3O
chebi:126719				3-cyclohexyl-1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		MJLMJXYCUJDZRA-WTRZPYMOSA-N	InChI=1S/C37H52F3N5O6/c1-24-21-45(25(2)23-46)34(47)31-20-30(42-35(48)41-29-15-13-27(14-16-29)37(38,39)40)17-18-32(31)51-26(3)10-8-9-19-50-33(24)22-44(4)36(49)43-28-11-6-5-7-12-28/h13-18,20,24-26,28,33,46H,5-12,19,21-23H2,1-4H3,(H,43,49)(H2,41,42,48)/t24-,25+,26-,33-/m1/s1	719.835	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC4CCCCC4	C37H52F3N5O6		chebi:24995		lincs	LSM-38282;	;formula	C37H52F3N5O6
chebi:110907				4-(dimethylamino)-N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C30H52N4O5/c1-22-19-34(23(2)21-35)30(37)26-18-25(32(6)7)14-15-27(26)39-24(3)12-9-10-17-38-28(22)20-33(8)29(36)13-11-16-31(4)5/h14-15,18,22-24,28,35H,9-13,16-17,19-21H2,1-8H3/t22-,23-,24-,28-/m1/s1	548.759	C30H52N4O5	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	FCDOAUZTELHSSL-CBUXHAPBSA-N		chebi:24995		lincs	LSM-22351;	;formula	C30H52N4O5
chebi:53167				hydroxy-beta-cyclocitral		SWPMTVXRLXPNDP-MRVPVSSYSA-N	InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1	168.23280	CC1=C(C=O)C(C)(C)C[C@H](O)C1	C10H16O2	(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde	(3S)-3-hydroxycyclocitral				beilstein	3539363;	;pmid	12509521;	;formula	C10H16O2
chebi:122866				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC	InChI=1S/C25H30N2O7/c1-31-14-24(30)27-16-5-8-21-19(9-16)20-10-18(33-22(13-28)25(20)34-21)11-23(29)26-12-15-3-6-17(32-2)7-4-15/h3-9,18,20,22,25,28H,10-14H2,1-2H3,(H,26,29)(H,27,30)/t18-,20+,22-,25-/m1/s1	470.516	GQOLZDUAMZVUJK-DPQLKAKJSA-N	C25H30N2O7				lincs	LSM-34309;	;formula	C25H30N2O7
chebi:81522				2,3,3',4,4',5-Hexachlorobiphenyl		360.87800	InChI=1S/C12H4Cl6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H	C12H4Cl6	Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl	LCXMEXLGMKFLQO-UHFFFAOYSA-N	PCB 156		chebi:36722	chebi:26888	chebi:23697		cas	38380-08-4;	;kegg	C18120;	;formula	C12H4Cl6
chebi:80167				Chlorobactene		532.84090	VJASLAGEYVTOGS-IQAIWTHGSA-N	C40H52	InChI=1S/C40H52/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-19,21-30H,13,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+	CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\c1c(C)ccc(C)c1C				cas	2932-09-4;	;kegg	C15908;	;knapsack	C00022819;	;formula	C40H52
chebi:116106				2-[[2-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)thio]-1-oxoethyl]amino]-4-methylpentanoic acid methyl ester		C20H22N4O4S	InChI=1S/C20H22N4O4S/c1-12(2)9-15(19(27)28-3)22-16(25)11-29-20-23-17(13-7-5-4-6-8-13)14(10-21)18(26)24-20/h4-8,12,15H,9,11H2,1-3H3,(H,22,25)(H,23,24,26)	CC(C)CC(C(=O)OC)NC(=O)CSC1=NC(=O)C(=C(N1)C2=CC=CC=C2)C#N	414.480	AKPKVAZBSUXKSJ-UHFFFAOYSA-N				lincs	LSM-27562;	;formula	C20H22N4O4S
chebi:81293				Vinyl ether		C4H6O	QYKIQEUNHZKYBP-UHFFFAOYSA-N	InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2	70.08980	C=COC=C		chebi:25698		cas	109-93-3;	;kegg	C17721;	;formula	C4H6O
chebi:126294				1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C31H34F3N5O5/c1-19-16-39(20(2)18-40)28(41)24-10-7-11-25(37-29(42)35-23-14-12-21(13-15-23)31(32,33)34)27(24)44-26(19)17-38(3)30(43)36-22-8-5-4-6-9-22/h4-15,19-20,26,40H,16-18H2,1-3H3,(H,36,43)(H2,35,37,42)/t19-,20+,26+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO	613.629	C31H34F3N5O5	JFCUVFVNVPBJDX-OUDXUNEISA-N				lincs	LSM-37860;	;formula	C31H34F3N5O5
chebi:94760				(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide		InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1	C19H18F3N3O6	CC(=O)NC1=CC=C(C=C1)OC[C@@](C)(C(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)O	YVXVTLGIDOACBJ-SFHVURJKSA-N	441.359		chebi:13248	chebi:22160		lincs	LSM-5880;	;formula	C19H18F3N3O6
chebi:70358				Eriocasin D		C22H32O6	19-acetoxy-1alpha,6beta-dihydroxy-7,16-dioxo-ent-abieta-15(17)-ene	392.48590	HYXIZWTUHCHPMV-HQNQHPRXSA-N	[H][C@@]12C[C@@H](CC[C@@]1([H])[C@]1(C)[C@@H](O)CC[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)C2=O)C(=C)C=O	InChI=1S/C22H32O6/c1-12(10-23)14-5-6-16-15(9-14)18(26)19(27)20-21(3,11-28-13(2)24)8-7-17(25)22(16,20)4/h10,14-17,19-20,25,27H,1,5-9,11H2,2-4H3/t14-,15-,16-,17+,19-,20-,21+,22-/m1/s1				pmid	20949916;	;formula	C22H32O6
chebi:66505				zhankuic acid C		InChI=1S/C29H42O6/c1-14(16(3)27(34)35)7-8-15(2)18-9-10-19-23-22(31)13-20-17(4)21(30)11-12-28(20,5)24(23)25(32)26(33)29(18,19)6/h15-21,26,30,33H,1,7-13H2,2-6H3,(H,34,35)/t15-,16?,17+,18-,19+,20+,21-,26+,28+,29-/m1/s1	(3alpha,4alpha,5alpha,12alpha)-3,12-dihydroxy-4-methyl-7,11-dioxoergosta-8,24(28)-dien-26-oic acid	486.64020	C29H42O6	[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(O)=O	3alpha,12alpha-dihydroxy-4alpha-methylergosta-8,24(28)-dien-7,11-dione-26-oic acid	LVFHKUZOQUATIE-NIQDNRFFSA-N		chebi:25384	chebi:36835	chebi:47789	chebi:47787		reaxys	9827877;	;formula	C29H42O6;	;pmid	8594142	15095145	21028898
chebi:58728				N-hydroxy-L-tryptophanate		219.21660	C11H11N2O3	ON[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O	InChI=1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/p-1/t10-/m0/s1	PNBGTYVVHKDDFM-JTQLQIEISA-M	N-hydroxy-L-tryptophanate		chebi:59258		formula	C11H11N2O3
chebi:81458				dTDP-3-oxo-2,6-dideoxy-D-glucose		C16H24N2O14P2	C[C@H]1O[C@@H](CC(=O)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	dTDP-(2,6-dideoxy-alpha-D-erythro-hexopyranos-3-ulos-1-yl) ester	530.31430	CZNNQWMLAHSKRA-RRLVPJIRSA-N	InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-14,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13-,14-/m1/s1				kegg	C18029;	;formula	C16H24N2O14P2
chebi:85361				tetramethylsilane		TMS	CZDYPVPMEAXLPK-UHFFFAOYSA-N	88.22360	Tetramethylsilicane	InChI=1S/C4H12Si/c1-5(2,3)4/h1-4H3	SiMe4	C[Si](C)(C)C	Tetramethyl silane	(CH3)4Si	tetramethylsilane	Me4Si	Si(CH3)4	C4H12Si				cas	75-76-3;	;reaxys	1696908;	;formula	C4H12Si
chebi:60572				alpha-D-Kdo-5P-(2->6)-beta-D-GlcNAc-OAll		HYDGJORVWWNELG-IEARWBBGSA-N	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](OCC=C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO	allyl 3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranoside	InChI=1S/C19H32NO16P/c1-3-4-32-17-12(20-8(2)22)14(26)13(25)11(34-17)7-33-19(18(27)28)5-9(23)16(36-37(29,30)31)15(35-19)10(24)6-21/h3,9-17,21,23-26H,1,4-7H2,2H3,(H,20,22)(H,27,28)(H2,29,30,31)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,19-/m1/s1	561.42820	allyl 2-acetamido-2-deoxy-6-O-(3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl)-beta-D-glucopyranoside	C19H32NO16P				pmid	9044290;	;formula	C19H32NO16P
chebi:103111				2-[(3R,6aR,8R,10aR)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-thiazolyl)acetamide		453.505	InChI=1S/C21H25F2N3O4S/c22-14-5-13(6-15(23)7-14)9-26-10-16(27)11-29-12-19-18(26)2-1-17(30-19)8-20(28)25-21-24-3-4-31-21/h3-7,16-19,27H,1-2,8-12H2,(H,24,25,28)/t16-,17-,18-,19+/m1/s1	HLMLEGKKEQKEEG-MKXGPGLRSA-N	C21H25F2N3O4S	C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC(=CC(=C3)F)F)O)O[C@H]1CC(=O)NC4=NC=CS4				lincs	LSM-14456;	;formula	C21H25F2N3O4S
chebi:104708				N-[(3S,9R,10R)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h13-18,20,24-26,28,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26+,32+/m1/s1	C35H50N4O6	LKIIRWUIYHEPDR-UJFVLINRSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4	622.796		chebi:24995		lincs	LSM-16071;	;formula	C35H50N4O6
chebi:123325				4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (5-methoxycarbonyl-2-furanyl)methyl ester		InChI=1S/C16H17NO6/c1-8-13(10(3)18)9(2)17-14(8)16(20)22-7-11-5-6-12(23-11)15(19)21-4/h5-6,17H,7H2,1-4H3	C16H17NO6	CC1=C(NC(=C1C(=O)C)C)C(=O)OCC2=CC=C(O2)C(=O)OC	QOGPCCHEQXERHZ-UHFFFAOYSA-N	319.310		chebi:33308		lincs	LSM-34768;	;formula	C16H17NO6
chebi:27996		chebi:18671		(R)-4-hydroxymandelate		(2R)-hydroxy(4-hydroxyphenyl)acetate	InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/t7-/m1/s1	C8H7O4	YHXHKYRQLYQUIH-SSDOTTSWSA-M	167.13878	O[C@@H](C([O-])=O)c1ccc(O)cc1		chebi:32804		kegg	C05343;	;formula	C8H7O4
chebi:117824				N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		C29H42FN3O6S	KDWFAOIYLGHTDK-MIUQQGMZSA-N	InChI=1S/C29H42FN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21-,22-,28+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C	579.726		chebi:24995		lincs	LSM-29273;	;formula	C29H42FN3O6S
chebi:68921				bruceolline J		215.24780	CC1(C)[C@@H](O)C(=O)c2c1[nH]c1ccccc21	(2R)-2-hydroxy-3,3-dimethyl-3,4-dihydrocyclopenta[b]indol-1(2H)-one	InChI=1S/C13H13NO2/c1-13(2)11-9(10(15)12(13)16)7-5-3-4-6-8(7)14-11/h3-6,12,14,16H,1-2H3/t12-/m0/s1	C13H13NO2	QLFDLIVQYIHVGJ-LBPRGKRZSA-N		chebi:35681	chebi:3992		reaxys	22123608;	;formula	C13H13NO2;	;pmid	22070654
chebi:102093				2-[(1R,3S,4aS,9aR)-6-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C23H23NO8	InChI=1S/C23H23NO8/c1-28-21(26)9-14-8-16-15-7-13(3-5-17(15)32-22(16)20(10-25)31-14)24-23(27)12-2-4-18-19(6-12)30-11-29-18/h2-7,14,16,20,22,25H,8-11H2,1H3,(H,24,27)/t14-,16-,20+,22+/m0/s1	COC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5	441.432	HFIMGBHSBJMCIP-MFYXDEDASA-N				lincs	LSM-13453;	;formula	C23H23NO8
chebi:100098				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide		CC1=CC=CC=C1S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)NCC4=CC=CC=C4Cl)O	C25H31ClN2O6S	523.043	JLFHHDVKVXKGLO-PRTQVNTJSA-N	InChI=1S/C25H31ClN2O6S/c1-17-6-2-5-9-24(17)35(31,32)28-14-19(29)15-33-16-23-22(28)11-10-20(34-23)12-25(30)27-13-18-7-3-4-8-21(18)26/h2-9,19-20,22-23,29H,10-16H2,1H3,(H,27,30)/t19-,20-,22-,23+/m1/s1		chebi:35358		lincs	LSM-11477;	;formula	C25H31ClN2O6S
chebi:103173				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		C27H33F3N2O5	HZAABOSBDYXUMN-ZBCONREDSA-N	InChI=1S/C27H33F3N2O5/c28-27(29,30)12-13-32-16-20(33)17-35-18-25-24(32)11-10-23(37-25)14-26(34)31-15-19-6-8-22(9-7-19)36-21-4-2-1-3-5-21/h1-9,20,23-25,33H,10-18H2,(H,31,34)/t20-,23-,24+,25-/m1/s1	522.558	C1C[C@H]2[C@@H](COC[C@@H](CN2CCC(F)(F)F)O)O[C@H]1CC(=O)NCC3=CC=C(C=C3)OC4=CC=CC=C4		chebi:35618		lincs	LSM-14518;	;formula	C27H33F3N2O5
chebi:9093				selenocysteine		3-selenoalanine	C3H7NO2Se	Selenocystein	ZKZBPNGNEQAJSX-UHFFFAOYSA-N	168.05322	Selenocysteine	NC(C[SeH])C(O)=O	2-amino-3-selanylpropanoic acid	InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)	Selenozystein		chebi:33704		beilstein	2498377;	;formula	C3H7NO2Se;	;drugbank	DB02345;	;cas	3614-08-2;	;metacyc	CPD0-1561;	;reaxys	2498377;	;pmid	21213257	21564332	21856085
chebi:115479				N-[anilino(oxo)methyl]-2-methoxy-4-(trifluoromethyl)-3-pyridinecarboxamide		C15H12F3N3O3	COC1=NC=CC(=C1C(=O)NC(=O)NC2=CC=CC=C2)C(F)(F)F	BQDKVXFAQJWIKE-UHFFFAOYSA-N	InChI=1S/C15H12F3N3O3/c1-24-13-11(10(7-8-19-13)15(16,17)18)12(22)21-14(23)20-9-5-3-2-4-6-9/h2-8H,1H3,(H2,20,21,22,23)	339.270				lincs	LSM-26936;	;formula	C15H12F3N3O3
chebi:96597				N-[[(2S,3R)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		C28H33N3O6	PGLSEMLPCXRKER-FUMQJTLXSA-N	InChI=1S/C28H33N3O6/c1-17-13-31(18(2)15-32)28(34)22-10-21(19-6-4-5-7-19)12-29-26(22)37-25(17)14-30(3)27(33)20-8-9-23-24(11-20)36-16-35-23/h6,8-12,17-18,25,32H,4-5,7,13-16H2,1-3H3/t17-,18+,25-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@@H](C)CO	507.579				lincs	LSM-7976;	;formula	C28H33N3O6
chebi:37986		chebi:25007	chebi:6355		1-(3-O-sulfo-beta-D-galactosyl-(1->4)-beta-D-glucosyl)-N-acylsphingosine		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	3-O-sulfo-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1)-ceramide	3-O-sulfo-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	C31H56NO16SR	beta-D-3-sulfogalactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	Lactosylceramide sulfate		chebi:36477	chebi:63415		kegg	G10258	C03405;	;formula	C31H56NO16SR
chebi:58599				N'-phosphonatoguanidinoethyl methyl phosphate(2-)		2-{[iminio(phosphonatoamino)methyl]amino}ethyl methyl phosphate	SKVVAASQKFJYKN-UHFFFAOYSA-L	275.09360	InChI=1S/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)/p-2	C4H11N3O7P2	COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O				formula	C4H11N3O7P2
chebi:33114				disulfane		66.14788	[H]SS[H]	BWGNESOTFCXPMA-UHFFFAOYSA-N	InChI=1S/H2S2/c1-2/h1-2H	H2S2	HSSH	bis(hydridosulfur)(S--S)	disulfane	dihydrogen disulfide				cas	13465-07-1;	;gmelin	763;	;formula	H2S2
chebi:17281		chebi:11571	chebi:23834	chebi:14122	chebi:4430		2-deoxy-D-ribono-1,4-lactone		2-deoxy-D-erythro-pentonic acid gamma-lactone	C5H8O4	YIXDEYPPAGPYDP-IUYQGCFVSA-N	2,4,5-Trihydroxypentanoic acid gamma-lactone	2-deoxy-D-erythro-pentono-1,4-lactone	Deoxyribonolactone	(4S,5R)-4-hydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one	132.11462	OC[C@H]1OC(=O)C[C@@H]1O	2,4,5-TP	2-Deoxy-ribono-1,4-lactone	2-Deoxyribonolactone	InChI=1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m0/s1		chebi:37434		beilstein	81260;	;cas	34371-14-7;	;kegg	C02674;	;formula	C5H8O4
chebi:83934				zaragozic acid C		C40H50O14	L-697350	KQMNJFMTGHRJHM-ZFSXNWTMSA-N	(+)-Zaragozic acid	(1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetoxy-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-{[(4E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid	C[C@H](CCCc1ccccc1)\\C=C\\CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O	InChI=1S/C40H50O14/c1-25(15-12-20-28-16-6-4-7-17-28)14-10-11-22-31(42)52-33-32(43)38(53-34(35(44)45)39(50,36(46)47)40(33,54-38)37(48)49)23-13-21-30(51-27(3)41)26(2)24-29-18-8-5-9-19-29/h4-10,14,16-19,25-26,30,32-34,43,50H,11-13,15,20-24H2,1-3H3,(H,44,45)(H,46,47)(H,48,49)/b14-10+/t25-,26+,30+,32+,33+,34+,38-,39+,40-/m0/s1	754.81660		chebi:27093	chebi:47622	chebi:26878		cas	146389-62-0;	;reaxys	6839401;	;pmid	16941713	19053214	14613174	15635219	11031024;	;formula	C40H50O14;	;metacyc	CPD-4585
chebi:49474				argon(0)		argon atom	E 938	E938	argon(0)	InChI=1S/Ar	E-938	Ar	ARGON	[Ar]	XKRFYHLGVUSROY-UHFFFAOYSA-N	39.94800		chebi:49990		wikipedia	Argon;	;pdbechem	AR;	;formula	Ar;	;cas	7440-37-1;	;molbase	924;	;pmid	24647757	24582739	24088999	24533741
chebi:112362				[4-(2-hydroxyethyl)-1-piperazinyl]-(4-phenylphenyl)methanethione		326.458	BIMYXEOPJWEXBJ-UHFFFAOYSA-N	InChI=1S/C19H22N2OS/c22-15-14-20-10-12-21(13-11-20)19(23)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,22H,10-15H2	C19H22N2OS	C1CN(CCN1CCO)C(=S)C2=CC=C(C=C2)C3=CC=CC=C3				lincs	LSM-23774;	;formula	C19H22N2OS
chebi:72970				N-tetracosanoylsphingosine 1-phosphate(2-)		InChI=1S/C42H84NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(45)43-40(39-49-50(46,47)48)41(44)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,40-41,44H,3-34,36,38-39H2,1-2H3,(H,43,45)(H2,46,47,48)/p-2/b37-35+/t40-,41+/m0/s1	C42H82NO6P	(2S,3R,4E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-en-1-yl phosphate	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])([O-])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	SEEJZRCEDNOVGA-AUTSUKAISA-L	N-(tetracosanoyl)sphing-4-enine-1-phosphate	CerP(d18:1/24:0)	728.07730	N-tetracosanoylsphing-4-enine-1-phosphate		chebi:57674		formula	C42H82NO6P
chebi:101181				N-[(2R,3S)-4-[[(2R)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		XFQUVXMASIHRAZ-GLDPYIMESA-N	InChI=1S/C25H34N2O7S/c1-17-6-9-21(10-7-17)35(30,31)27(19(3)15-28)13-18(2)24(32-5)14-26(4)25(29)20-8-11-22-23(12-20)34-16-33-22/h6-12,18-19,24,28H,13-16H2,1-5H3/t18-,19+,24-/m0/s1	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H](C)[C@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC)[C@H](C)CO	506.614	C25H34N2O7S		chebi:35358		lincs	LSM-12550;	;formula	C25H34N2O7S
chebi:63796				N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine(3-)		N(2)-citryl-N(6)-acetyl-N(6)-hydroxylysine	N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine trianion	CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O	InChI=1S/C14H22N2O10/c1-8(17)16(26)5-3-2-4-9(12(21)22)15-10(18)6-14(25,13(23)24)7-11(19)20/h9,25-26H,2-7H2,1H3,(H,15,18)(H,19,20)(H,21,22)(H,23,24)/p-3/t9-,14?/m0/s1	C14H19N2O10	2-[2-({(1S)-5-[acetyl(hydroxy)amino]-1-carboxylatopentyl}amino)-2-oxoethyl]-2-hydroxysuccinate	375.30810	HPOPJZNNZCIWFX-CUVJYRNJSA-K		chebi:27092		pmid	15719346	3087960	2935523;	;formula	C14H19N2O10
chebi:9943				venlafaxine		venlafaxinum	venlafaxine	Venlafaxine	277.40182	InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3	Elafax	COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1	C17H27NO2	1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol	venlafaxina	PNVNVHUZROJLTJ-UHFFFAOYSA-N		chebi:23480	chebi:25235	chebi:26878		wikipedia	Venlafaxine;	;cas	93413-69-5;	;lincs	LSM-1616;	;kegg	C07187	D08670;	;hmdb	HMDB05016;	;formula	C17H27NO2;	;beilstein	4234848;	;drugbank	DB00285;	;pmid	11098420	18321472	12409680;	;reaxys	4234848
chebi:104263				N-[(5S,6S,9R)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		JZGYUICVYOVPMO-OBWXTZQISA-N	C26H33N3O8S	InChI=1S/C26H33N3O8S/c1-16-12-29(25(30)18-6-9-21-23(10-18)37-15-36-21)17(2)14-35-22-11-19(27-38(5,32)33)7-8-20(22)26(31)28(3)13-24(16)34-4/h6-11,16-17,24,27H,12-15H2,1-5H3/t16-,17+,24+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4	547.623		chebi:24995		lincs	LSM-15628;	;formula	C26H33N3O8S
chebi:104679				N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		596.759	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24+,25-,30+/m1/s1	C33H48N4O6	DXYWKCBATINIRK-ZXPXOXBPSA-N		chebi:24995		lincs	LSM-16042;	;formula	C33H48N4O6
chebi:94546				2-[5-(3-chlorophenyl)-2-furanyl]-4,5-bis(4-methoxyphenyl)-1H-imidazole		456.921	C27H21ClN2O3	COC1=CC=C(C=C1)C2=C(N=C(N2)C3=CC=C(O3)C4=CC(=CC=C4)Cl)C5=CC=C(C=C5)OC	FEEOFPAEDSMOTO-UHFFFAOYSA-N	InChI=1S/C27H21ClN2O3/c1-31-21-10-6-17(7-11-21)25-26(18-8-12-22(32-2)13-9-18)30-27(29-25)24-15-14-23(33-24)19-4-3-5-20(28)16-19/h3-16H,1-2H3,(H,29,30)				lincs	LSM-5381;	;formula	C27H21ClN2O3
chebi:65170				beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp		C18H32O18S	InChI=1S/C18H32O18S/c1-4-7(21)9(23)10(24)17(31-4)35-15-11(25)16(27)32-6(3-20)13(15)34-18-12(26)14(36-37(28,29)30)8(22)5(2-19)33-18/h4-27H,2-3H2,1H3,(H,28,29,30)/t4-,5+,6+,7+,8-,9+,10-,11+,12+,13+,14-,15+,16?,17-,18-/m0/s1	beta-D-Gal3S-(1->4)-[alpha-L-Fuc-(1->3)]-D-Glc	[3OSO3]Galbeta1-4(Fucalpha1-3)Glc	alpha-L-fucopyranosyl-(1->3)-[3-O-sulfo-beta-D-galactopyranosyl-(1->4)]-D-glucopyranose	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[3-O-sulfo-beta-D-galactopyranosyl-(1->4)]-D-glucopyranose	568.50100	(Gal)1 (Glc)1 (LFuc)1 (S)1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-fucosyl-(1->3)-[3-O-sulfo-beta-D-galactosyl-(1->4)]-D-glucose	HAVJAEDZKCIKEB-JXWZIGTMSA-N		chebi:37909		kegg	G02517;	;pmid	19443021;	;formula	C18H32O18S
chebi:72062				phosphatidylserine 34:5(1-)		phosphatidylserine(34:5)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS 34:5	PS(34:5)	C40H67NO10P	752.9344		chebi:57262		formula	C40H67NO10P
chebi:123117				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		JXDOTDJWTJAHDX-KMQHBQLASA-N	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	C30H31N3O8	InChI=1S/C30H31N3O8/c1-37-20-6-3-18(4-7-20)32-30(36)33-19-5-9-24-22(11-19)23-12-21(40-27(15-34)29(23)41-24)13-28(35)31-14-17-2-8-25-26(10-17)39-16-38-25/h2-11,21,23,27,29,34H,12-16H2,1H3,(H,31,35)(H2,32,33,36)/t21-,23-,27+,29+/m0/s1	561.584				lincs	LSM-34559;	;formula	C30H31N3O8
chebi:91649				(8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one		656.656	COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H](C7[C@H](O6)CO[C@H](O7)C8=CC=CS8)O)O	C32H32O13S	InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16?,21-,23-,24+,26-,27-,28?,29?,31-,32+/m1/s1	NRUKOCRGYNPUPR-OQMCATNJSA-N				lincs	LSM-1483;	;formula	C32H32O13S
chebi:46077		chebi:35548	chebi:46076		4H-1,2,4-triazole		4H-1,2,4-triazole	69.06544	1,2,4-TRIAZOLE	InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)	NSPMIYGKQJPBQR-UHFFFAOYSA-N	C2H3N3	c1nnc[nH]1		chebi:35560		cas	63598-71-0;	;beilstein	605619;	;pdbechem	TRI;	;gmelin	323206;	;formula	C2H3N3	69.06544
chebi:129196				[(1S)-1'-ethylsulfonyl-7-methoxy-2-(3-methoxyphenyl)sulfonyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		InChI=1S/C24H29N3O7S2/c1-4-35(29,30)26-13-24(14-26)15-27(36(31,32)18-7-5-6-16(10-18)33-2)21(12-28)23-22(24)19-9-8-17(34-3)11-20(19)25-23/h5-11,21,25,28H,4,12-15H2,1-3H3/t21-/m1/s1	CCS(=O)(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)S(=O)(=O)C5=CC=CC(=C5)OC	535.636	SLWSIWLTTNIUPG-OAQYLSRUSA-N	C24H29N3O7S2				lincs	LSM-40747;	;formula	C24H29N3O7S2
chebi:110482				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4CC4	C21H28N2O6	IMUPCUMLIPIWQW-NHAHXKBOSA-N	404.458	InChI=1S/C21H28N2O6/c1-27-11-20(26)23-13-4-5-17-15(6-13)16-7-14(28-18(10-24)21(16)29-17)8-19(25)22-9-12-2-3-12/h4-6,12,14,16,18,21,24H,2-3,7-11H2,1H3,(H,22,25)(H,23,26)/t14-,16+,18+,21-/m1/s1				lincs	LSM-21929;	;formula	C21H28N2O6
chebi:9611		chebi:106722		tocainide		2-amino-N-(2,6-dimethylphenyl)propanamide	C11H16N2O	192.25750	InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)	2-Amino-2',6'-propionoxylidide	2-Amino-N-(2,6-dimethylphenyl)propionamid	tocainidum	tocainida	N-(2,6-dimethylphenyl)alaninamide	BUJAGSGYPOAWEI-UHFFFAOYSA-N	Alanyl-2,6-xylidide	tocainide	CC(N)C(=O)Nc1c(C)cccc1C		chebi:29347		wikipedia	Tocainide;	;beilstein	2416564;	;lincs	LSM-1909;	;kegg	D06172	C07142;	;formula	C11H16N2O	192.25750;	;cas	41708-72-9;	;drugbank	DB01056;	;pmid	9989796	12543515;	;reaxys	2416564
chebi:89188				2,4-Di-tert-butylphenol		1-Hydroxy-2, 4-di-tert-butylbenzene	OC1=C(C=C(C(CC)(C)C)C=C1)CC=C	4-(2-methylbutan-2-yl)-2-(prop-2-en-1-yl)phenol	1-Hydroxy-2,4-di-tert-butylbenzene	2,4-Di-t-Butylphenol	Prodox 146	C14H20O	Antioxidant No. 33	2,4-Bis(1,1-dimethylethyl)phenol	2,4-Ditert-butylphenol (ACD/Name 4.0)	2,4-Bis(1,1-dimethylethyl)-Phenol	204.309	InChI=1S/C14H20O/c1-5-7-11-10-12(8-9-13(11)15)14(3,4)6-2/h5,8-10,15H,1,6-7H2,2-4H3	2,4-Bis(1,1'-dimethylethyl)phenol	2,4-Tert-butylphenol	2,4-Bis(tert-butyl)phenol	2,4-Di-tert-butyl-Phenol	DFAHCHKNTOVDQQ-UHFFFAOYSA-N	Prodox 146A-85X				cas	96-76-4;	;hmdb	HMDB13816;	;pmid	23454028;	;formula	C14H20O
chebi:74697				1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate(2-)		PA(18:1(9Z)/16:1(9Z))	InChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,35H,3-13,15,19-34H2,1-2H3,(H2,40,41,42)/p-2/b16-14-,18-17-/t35-/m1/s1	C37H67O8P	(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate	1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphate(2-)	1-(9Z-octadecenoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphate	670.89680	ABDVMXLJKAKVKI-YFFVWHPVSA-L	[H][C@@](COC(=O)CCCCCCC\\C=C/CCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\\C=C/CCCCCC		chebi:58608		formula	C37H67O8P
chebi:120357				2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]-N-[(4-phenoxyphenyl)methyl]acetamide		455.548	InChI=1S/C25H33N3O5/c1-17(2)27-25(31)28-22-13-12-21(33-23(22)16-29)14-24(30)26-15-18-8-10-20(11-9-18)32-19-6-4-3-5-7-19/h3-11,17,21-23,29H,12-16H2,1-2H3,(H,26,30)(H2,27,28,31)/t21-,22-,23+/m1/s1	MGIGDAYWWJNGIV-ZLNRFVROSA-N	C25H33N3O5	CC(C)NC(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CC(=O)NCC2=CC=C(C=C2)OC3=CC=CC=C3		chebi:35618		lincs	LSM-31800;	;formula	C25H33N3O5
chebi:114418				12-(4-ethoxyphenyl)-9,10,11a,12-tetrahydro-8H-benzo[b][4,7]phenanthrolin-11-one		C24H22N2O2	InChI=1S/C24H22N2O2/c1-2-28-16-10-8-15(9-11-16)22-23-17-5-4-14-25-18(17)12-13-20(23)26-19-6-3-7-21(27)24(19)22/h4-5,8-14,22,24H,2-3,6-7H2,1H3	XYTRLGRKPXOCIJ-UHFFFAOYSA-N	CCOC1=CC=C(C=C1)C2C3C(=NC4=C2C5=C(C=C4)N=CC=C5)CCCC3=O	370.445				lincs	LSM-25879;	;formula	C24H22N2O2
chebi:119930				3-bromo-5-ethoxy-N-(4-fluorophenyl)-4-methoxybenzamide		CCOC1=C(C(=CC(=C1)C(=O)NC2=CC=C(C=C2)F)Br)OC	KPFNCQBDQIVSJG-UHFFFAOYSA-N	368.198	InChI=1S/C16H15BrFNO3/c1-3-22-14-9-10(8-13(17)15(14)21-2)16(20)19-12-6-4-11(18)5-7-12/h4-9H,3H2,1-2H3,(H,19,20)	C16H15BrFNO3		chebi:22702		lincs	LSM-31373;	;formula	C16H15BrFNO3
chebi:66180				sch 54445		(1S,4R,4aS,8aR,17aS)-13-amino-12-(butan-2-yl)-10-chloro-1,15,16-trihydroxy-4-methoxy-4a,8a,13,17a-tetrahydro-1H-chromeno[2',3':6,7][1,3]dioxino[4',5',6':4,5]naphtho[2,1-g]isoquinoline-14,17(4H,9H)-dione	[H][C@]12Cc3c(Cl)c4cc(C(C)CC)n(N)c(=O)c4c(O)c3-c3c(O)c4C(=O)[C@@]5([H])[C@@H](O)C=C[C@@H](OC)[C@@]5([H])Oc4c(OCO1)c23	597.01200	C30H29ClN2O9	InChI=1S/C30H29ClN2O9/c1-4-10(2)13-7-11-18(30(38)33(13)32)24(35)17-12(23(11)31)8-16-20-21(17)26(37)22-25(36)19-14(34)5-6-15(39-3)27(19)42-29(22)28(20)41-9-40-16/h5-7,10,14-16,19,27,34-35,37H,4,8-9,32H2,1-3H3/t10?,14-,15+,16+,19+,27+/m0/s1	LGOPVBMUGSRUOT-NLGWJYKOSA-N		chebi:35681	chebi:24995	chebi:25698		pmid	9170295;	;formula	C30H29ClN2O9
chebi:39136				(+)-cis-(S)-allethrin		InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17-/m0/s1	CC(C)=C[C@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C	(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	C19H26O3	ZCVAOQKBXKSDMS-XIRDDKMYSA-N	302.40794		chebi:39135		beilstein	2059863;	;formula	C19H26O3
chebi:98446				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-phenylacetyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		C28H34N2O5	C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)CC3=CC=CC=C3)O)O[C@@H]1CC(=O)NC4CC5=CC=CC=C5C4	InChI=1S/C28H34N2O5/c31-23-16-30(28(33)12-19-6-2-1-3-7-19)25-11-10-24(35-26(25)18-34-17-23)15-27(32)29-22-13-20-8-4-5-9-21(20)14-22/h1-9,22-26,31H,10-18H2,(H,29,32)/t23-,24-,25-,26+/m0/s1	478.581	JKLIXGQQXOXZKK-ASDGIDEWSA-N		chebi:22160		lincs	LSM-9825;	;formula	C28H34N2O5
chebi:100601				N-[(1R,3S,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		InChI=1S/C29H34N2O6/c32-17-26-28-24(14-22(36-26)15-27(33)31-10-7-18-3-1-2-4-20(18)16-31)23-13-21(5-6-25(23)37-28)30-29(34)19-8-11-35-12-9-19/h1-6,13,19,22,24,26,28,32H,7-12,14-17H2,(H,30,34)/t22-,24+,26+,28-/m0/s1	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)N5CCC6=CC=CC=C6C5	506.591	C29H34N2O6	AJGJMULVCJFZBU-XABOBXATSA-N				lincs	LSM-11975;	;formula	C29H34N2O6
chebi:119506				1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		C30H37N3O7S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@@H](C)CO	583.698	ZMKYSZODYJXXSG-GGJMMHKRSA-N	InChI=1S/C30H37N3O7S/c1-20-17-33(21(2)19-34)41(36,37)29-14-13-22(25-11-6-7-12-26(25)39-5)15-27(29)40-28(20)18-32(3)30(35)31-23-9-8-10-24(16-23)38-4/h6-16,20-21,28,34H,17-19H2,1-5H3,(H,31,35)/t20-,21+,28+/m1/s1				lincs	LSM-30953;	;formula	C30H37N3O7S
chebi:71493				(R)-rosmarinate		(R)-rosmarinate	C18H15O8	Oc1ccc(C[C@@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)C([O-])=O)cc1O	359.30690	DOUMFZQKYFQNTF-WUTVXBCWSA-M	InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/p-1/b6-3+/t16-/m1/s1	(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoate	(2R)-O-caffeoyl-3-(3,4-dihydroxyphenyl)lactate		chebi:58062		metacyc	CPD-6981;	;formula	C18H15O8
chebi:86522				N-(heneicosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine		InChI=1S/C37H75N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-37(41)39-35(34-45-46(42,43)44-33-32-38)36(40)30-28-26-24-22-12-10-8-6-4-2/h28,30,35-36,40H,3-27,29,31-34,38H2,1-2H3,(H,39,41)(H,42,43)/b30-28+/t35-,36+/m0/s1	PE-Cer(d14:1/21:0)	C37H75N2O6P	PE-Cer(d14:1(4E)/21:0)	CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\\C=C\\CCCCCCCCC	2-aminoethyl (2S,3R,4E)-2-(henicosanoylamino)-3-hydroxytetradec-4-en-1-yl hydrogen phosphate	674.97500	BPYVWEJRFMGSHH-PSALXKTOSA-N		chebi:83764	chebi:86519		formula	C37H75N2O6P;	;lipid_maps_instance	LMSP03020007
chebi:60650				alpha-D-Abep-(1->3)-alpha-D-Manp-(1->4)-alpha-L-Rhap		C18H32O13	C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@H]1O	alpha-D-abequopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose	456.43890	InChI=1S/C18H32O13/c1-5-7(20)3-8(21)17(28-5)31-15-10(22)9(4-19)29-18(13(15)25)30-14-6(2)27-16(26)12(24)11(14)23/h5-26H,3-4H2,1-2H3/t5-,6+,7-,8-,9-,10-,11+,12-,13+,14+,15+,16-,17-,18-/m1/s1	alpha-D-Abe-(1->3)-alpha-D-Man-(1->4)-alpha-L-Rha	3,6-dideoxy-alpha-D-xylo-hexosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnose	OACNEKMQXUEJNI-XTJUUCMTSA-N	3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose	3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose	alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnose				pmid	1378926;	;formula	C18H32O13
chebi:1359		chebi:13196		3'-phosphopolynucleotide		3'-Phosphopolynucleotide	3'-phosphopolynucleotides	C10H18O13P2R2(C5H8O6PR)n	A 3'-phosphopolynucleotide		chebi:33696		kegg	C03463;	;formula	C10H18O13P2R2(C5H8O6PR)n
chebi:30593				disilanyl		PDULIKUVYCXPGX-UHFFFAOYSA-N	disilanyl	InChI=1S/H5Si2/c1-2/h1H2,2H3	(Si2H5)(.)	H5Si2	61.21070	pentahydridodisilicon(Si--Si)(.)	Si2H5(.)	[H][Si]([H])[Si]([H])([H])[H]				cas	73151-72-1;	;gmelin	365;	;formula	H5Si2
chebi:130364				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		InChI=1S/C28H40N4O5/c1-18(2)29-28(35)30-22-9-12-25-24(13-22)27(34)32(20(4)17-33)14-19(3)26(37-25)16-31(5)15-21-7-10-23(36-6)11-8-21/h7-13,18-20,26,33H,14-17H2,1-6H3,(H2,29,30,35)/t19-,20-,26+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC)[C@@H](C)CO	C28H40N4O5	512.642	ZELRDESQNQXQCO-CUVVAGTFSA-N				lincs	LSM-41913;	;formula	C28H40N4O5
chebi:107463				2-amino-4-(2-chlorophenyl)-6-(ethylthio)pyridine-3,5-dicarbonitrile		ZDQBGAWRNRRFFD-UHFFFAOYSA-N	CCSC1=C(C(=C(C(=N1)N)C#N)C2=CC=CC=C2Cl)C#N	C15H11ClN4S	InChI=1S/C15H11ClN4S/c1-2-21-15-11(8-18)13(10(7-17)14(19)20-15)9-5-3-4-6-12(9)16/h3-6H,2H2,1H3,(H2,19,20)	314.794				lincs	LSM-18818;	;formula	C15H11ClN4S
chebi:58859				2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid zwitterion		CC(=O)[C@@H](O)[C@H](O)C[C@H]([NH3+])C([O-])=O	(2S,4R,5S)-2-azaniumyl-4,5-dihydroxy-6-oxoheptanoate	2-azaniumyl-2,3,7-trideoxy-D-lyxo-hept-6-ulosonate	2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonate	(2S,4R,5S)-2-ammonio-4,5-dihydroxy-6-oxoheptanoate	InChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1	IFMHGOADXGYWMO-KVQBGUIXSA-N	C7H13NO5	191.18180				formula	C7H13NO5
chebi:129053				(1R)-1-(hydroxymethyl)-7-methoxy-1'-[(3-methoxyphenyl)methyl]-9-methyl-N-propyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C30H40N4O4	CCCNC(=O)N1CC2(CCN(CC2)CC3=CC(=CC=C3)OC)C4=C([C@@H]1CO)N(C5=C4C=CC(=C5)OC)C	WBAIGTCWGWFEBK-SANMLTNESA-N	InChI=1S/C30H40N4O4/c1-5-13-31-29(36)34-20-30(11-14-33(15-12-30)18-21-7-6-8-22(16-21)37-3)27-24-10-9-23(38-4)17-25(24)32(2)28(27)26(34)19-35/h6-10,16-17,26,35H,5,11-15,18-20H2,1-4H3,(H,31,36)/t26-/m0/s1	520.664				lincs	LSM-40605;	;formula	C30H40N4O4
chebi:129819				(6R,7S,8S)-8-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-7-[4-(3-pyridinyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C24H27N3O4/c28-15-21-23(17-5-3-16(4-6-17)19-2-1-9-25-12-19)20-13-26(14-22(29)27(20)21)24(30)18-7-10-31-11-8-18/h1-6,9,12,18,20-21,23,28H,7-8,10-11,13-15H2/t20-,21+,23-/m0/s1	C1COCCC1C(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CN=CC=C5	C24H27N3O4	WGGOFDUSRSVELN-XJUOHMSHSA-N	421.490				lincs	LSM-41370;	;formula	C24H27N3O4
chebi:128274				[(3aR,4R,9bR)-8-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		ZBWANAPTTFSGLR-FGCOXFRFSA-N	C24H24FN3O	C1CN([C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC(=CC=C4)F)CO)CC5=CC=NC=C5	389.466	InChI=1S/C24H24FN3O/c25-19-3-1-2-17(12-19)18-4-5-22-21(13-18)24-20(23(15-29)27-22)8-11-28(24)14-16-6-9-26-10-7-16/h1-7,9-10,12-13,20,23-24,27,29H,8,11,14-15H2/t20-,23+,24-/m1/s1				lincs	LSM-39829;	;formula	C24H24FN3O
chebi:92613				5-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-2-furancarboxamide		379.273	VZEYKHUSXMMBQZ-UHFFFAOYSA-N	C16H15BrN2O2S	InChI=1S/C16H15BrN2O2S/c1-2-3-4-10-5-6-11-13(9-10)22-16(18-11)19-15(20)12-7-8-14(17)21-12/h5-9H,2-4H2,1H3,(H,18,19,20)	CCCCC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC=C(O3)Br				lincs	LSM-2765;	;formula	C16H15BrN2O2S
chebi:108650				(2S,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		349.468	WYKJOBISBUCKND-HBUWYVDXSA-N	InChI=1S/C19H31N3O3/c1-13-11-22(14(2)12-23)19(24)9-15-8-16(21(4)5)6-7-17(15)25-18(13)10-20-3/h6-8,13-14,18,20,23H,9-12H2,1-5H3/t13-,14-,18-/m1/s1	C19H31N3O3	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CNC)[C@H](C)CO		chebi:23665		lincs	LSM-20049;	;formula	C19H31N3O3
chebi:83272				1-O-(alpha-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]phytosphingosine		PBS-44	(15Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]tetracos-15-enamide	QMLKBWVXCMTWOZ-WWHSRKRPSA-N	alphaGalCer (C24:1)	C48H93NO9	828.25330	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC	InChI=1S/C48H93NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(52)49-40(39-57-48-47(56)46(55)45(54)42(38-50)58-48)44(53)41(51)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h17-18,40-42,44-48,50-51,53-56H,3-16,19-39H2,1-2H3,(H,49,52)/b18-17-/t40-,41+,42+,44-,45-,46-,47+,48-/m0/s1		chebi:59389		pmid	23064364;	;formula	C48H93NO9
chebi:72380				phosphatidylserine 48:2(1-)		PS(48:2)	C54H101NO10P	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS 48:2	955.3595	phosphatidylserine(48:2)		chebi:57262		formula	C54H101NO10P
chebi:114778				N,N-diethyl-4-[oxo-(2,4,6-trimethylphenyl)methyl]benzamide		CCN(CC)C(=O)C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2C)C)C	InChI=1S/C21H25NO2/c1-6-22(7-2)21(24)18-10-8-17(9-11-18)20(23)19-15(4)12-14(3)13-16(19)5/h8-13H,6-7H2,1-5H3	IJUDGERWGNGOPM-UHFFFAOYSA-N	323.429	C21H25NO2		chebi:22726		lincs	LSM-26241;	;formula	C21H25NO2
chebi:30837		chebi:22353	chebi:2593		allantoic acid		InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)	bis(carbamoylamino)acetic acid	C4H8N4O4	NUCLJNSWZCHRKL-UHFFFAOYSA-N	diureidoacetic acid	Allantoic acid	bis[(aminocarbonyl)amino]acetic acid	NC(=O)NC(NC(N)=O)C(O)=O	176.13088				wikipedia	Allantoic_acid;	;pdbechem	1AL;	;kegg	C00499;	;formula	C4H8N4O4;	;cas	99-16-1;	;metacyc	ALLANTOATE;	;knapsack	C00007470;	;reaxys	1790227;	;beilstein	1790227;	;hmdb	HMDB01209;	;gmelin	240954;	;pmid	22725647	11852104
chebi:85885				2-allyl-1-hydroxy-9,10-anthraquinone		1-hydroxy-2-(prop-2'-enyl)anthraquinone	Oc1c(CC=C)ccc2C(=O)c3ccccc3C(=O)c12	2-allyl-1-hydroxy-anthraquinone	R162	264.27540	2-allyl-1-hydroxy-9,10-anthraquinone	InChI=1S/C17H12O3/c1-2-5-10-8-9-13-14(15(10)18)17(20)12-7-4-3-6-11(12)16(13)19/h2-4,6-9,18H,1,5H2	C17H12O3	IMUBGIOLZQTIGI-UHFFFAOYSA-N	1-hydroxy-2-(prop-2'-enyl)-9,10-anthraquinone		chebi:37483		reaxys	2128772;	;formula	C17H12O3;	;pmid	25670081
chebi:69835				subereamine B		GKHMZHGZTZCUKR-ZYOFXKKJSA-N	COc1c(Br)cc(cc1Br)\\C=C\\C(=O)N[C@H](CCCNC(N)=N)C(O)=O	(E)-2-(3-(3,5-dibromo-4-methoxyphenyl)acrylamido)-5-guanidinopentanoic acid	492.16200	C16H20Br2N4O4	InChI=1S/C16H20Br2N4O4/c1-26-14-10(17)7-9(8-11(14)18)4-5-13(23)22-12(15(24)25)3-2-6-21-16(19)20/h4-5,7-8,12H,2-3,6H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21)/b5-4+/t12-/m1/s1	N2-[(2E)-3-(3,5-Dibromo-4-methoxyphenyl)-2-propenoyl]-D-arginine		chebi:51569		pmid	21542602;	;formula	C16H20Br2N4O4
chebi:105791				6-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]-N2-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine		C17H19N7OS	InChI=1S/C17H19N7OS/c1-10-8-11(2)20-17(19-10)26-9-14-22-15(18)24-16(23-14)21-12-4-6-13(25-3)7-5-12/h4-8H,9H2,1-3H3,(H3,18,21,22,23,24)	FAZQXFHJCJLUCY-UHFFFAOYSA-N	369.446	CC1=CC(=NC(=N1)SCC2=NC(=NC(=N2)NC3=CC=C(C=C3)OC)N)C		chebi:51683		lincs	LSM-17153;	;formula	C17H19N7OS
chebi:94295				(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(dimethylarsinothio)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid		C12H22AsN3O6S	C[As](C)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	411.308	JGDXFQORBMPJGR-YUMQZZPRSA-N	InChI=1S/C12H22AsN3O6S/c1-13(2)23-6-8(11(20)15-5-10(18)19)16-9(17)4-3-7(14)12(21)22/h7-8H,3-6,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1		chebi:16670		lincs	LSM-4924;	;formula	C12H22AsN3O6S
chebi:3020				benzalkonium chloride		benzalkonii chloridum	170.65900	cloruro de benzalconio	Benzalkonium chloride	C9H13ClNR	Alkyldimethylbenzylammonium chloride	ADBAC	Alkylbenzyldimethylammonium chloride	benzalkonium chlorides	Alkyldimethyl(phenylmethyl)quaternary ammonium chlorides	chlorure de benzalkonium	[Cl-].C[N+](C)([*])Cc1ccccc1	benzalkonium chloride	Alkyl dimethylbenzyl ammonium chloride				cas	8001-54-5;	;kegg	D00857	C08037;	;pmid	23102555	23519403	23861389	23651563	7526642	22692451	23542350	17660979	23682619	23893017	23439005	23726247	23987445	23987991	23078159	23278376	23892748	23991114	23792171;	;formula	C9H13ClNR
chebi:133054				[Hyp(3)]-bradykinin(2+)		1-[(2S)-2-azaniumyl-5-{[azaniumyl(imino)methyl]amino}pentanoyl]-L-prolyl-(4R)-4-hydroxy-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-N-[(1S)-4-{[azaniumyl(imino)methyl]amino}-1-carboxylatobutyl]-L-phenylalaninamide	JXRLHZCEMXTCBN-DIBGMJQNSA-P	L-Arg-L-Pro-L-Hyp-Gly-L-Phe-L-Ser-L-Pro-L-Phe-L-Arg(2+)	InChI=1S/C50H73N15O12/c51-32(15-7-19-56-49(52)53)45(73)64-22-10-18-38(64)47(75)65-27-31(67)25-39(65)43(71)58-26-40(68)59-34(23-29-11-3-1-4-12-29)41(69)62-36(28-66)46(74)63-21-9-17-37(63)44(72)61-35(24-30-13-5-2-6-14-30)42(70)60-33(48(76)77)16-8-20-57-50(54)55/h1-6,11-14,31-39,66-67H,7-10,15-28,51H2,(H,58,71)(H,59,68)(H,60,70)(H,61,72)(H,62,69)(H,76,77)(H4,52,53,56)(H4,54,55,57)/p+2/t31-,32+,33+,34+,35+,36+,37+,38+,39+/m1/s1	C(=[NH2+])(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(N[C@H](C([O-])=O)CCCNC(=[NH2+])N)=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)C[C@H](C2)O)=O)CCC1)[NH3+])N	1078.226	C50H75N15O12	Arg-Pro-Hyp-Gly-Phe-Ser-Pro-Phe-Arg(2+)	bradykinin, hydroxy-pro(3)				formula	C50H75N15O12
chebi:31285				Bifemelane hydrochloride		C18H24NO.Cl	Bifemelane hydrochloride				cas	62232-46-6;	;kegg	D01793;	;formula	C18H24NO.Cl
chebi:38002				(E)-1,1'-diethyl-2,2'-cyanine		1-ethyl-2-[(E)-(1-ethylquinolin-2(1H)-ylidene)methyl]quinolinium	CCN1C(\\C=Cc2ccccc12)=C\\c1ccc2ccccc2[n+]1CC	InChI=1S/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1	327.44220	C23H23N2	AGJZCWVTGOVGBS-UHFFFAOYSA-N		chebi:37994		beilstein	4156095;	;gmelin	2145786;	;formula	C23H23N2
chebi:114535				2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-2-phenyl-1-benzopyran-7-yl]oxy]acetic acid tert-butyl ester		CC(C)(C)OC(=O)COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OCC(=O)OC(C)(C)C	IRTDEDTUPFTRPS-UHFFFAOYSA-N	482.523	C27H30O8	InChI=1S/C27H30O8/c1-26(2,3)34-23(29)15-31-18-12-21(32-16-24(30)35-27(4,5)6)25-19(28)14-20(33-22(25)13-18)17-10-8-7-9-11-17/h7-14H,15-16H2,1-6H3				lincs	LSM-25996;	;formula	C27H30O8
chebi:86687				lignin cw compound-134		InChI=1S/C20H26O8/c1-11(22)13-8-16(26-3)20(17(9-13)27-4)28-18(10-21)19(24)12-5-6-14(23)15(7-12)25-2/h5-9,11,18-19,21-24H,10H2,1-4H3	CC(C1=CC(=C(C(=C1)OC)OC(CO)C(C=2C=CC(=C(C2)OC)O)O)OC)O	C20H26O8	VLRPWJKIFOPAAJ-UHFFFAOYSA-N	394.16276779199995		chebi:51683		formula	C20H26O8
chebi:39742				6-ethyl-5-[9-(3-methoxypropyl)-9H-carbazol-2-yl]pyrimidine-2,4-diamine		InChI=1S/C22H25N5O/c1-3-17-20(21(23)26-22(24)25-17)14-9-10-16-15-7-4-5-8-18(15)27(19(16)13-14)11-6-12-28-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H4,23,24,25,26)	MLSVRCGEBXIIQO-UHFFFAOYSA-N	6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE	375.46700	6-ethyl-5-[9-(3-methoxypropyl)-9H-carbazol-2-yl]pyrimidine-2,4-diamine	[H]N([H])c1nc(N([H])[H])c(-c2c([H])c([H])c3c(c2[H])n(c2c([H])c([H])c([H])c([H])c32)C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H])c(n1)C([H])([H])C([H])([H])[H]	C22H25N5O				pdbechem	2IG;	;formula	C22H25N5O
chebi:78894				docosadienoate		C22H39O2	[O-]C([*])=O	335.5439		chebi:76567	chebi:57560		formula	C22H39O2
chebi:90597				L-ornithine 2-naphthylamide		257.331	N-ornithyl-2-aminonaphthalene	L-ornithine beta-naphthylamide	InChI=1S/C15H19N3O/c16-9-3-6-14(17)15(19)18-13-8-7-11-4-1-2-5-12(11)10-13/h1-2,4-5,7-8,10,14H,3,6,9,16-17H2,(H,18,19)/t14-/m0/s1	C15H19N3O	N(C([C@H](CCCN)N)=O)C=1C=CC2=C(C1)C=CC=C2	N-(beta-naphthyl)-L-ornithinamide	N-naphthalen-2-yl-L-ornithinamide	GOWRWGKBZOPGCT-AWEZNQCLSA-N	N-(2-naphthyl)-L-ornithinamide		chebi:22475	chebi:88330		reaxys	25361791;	;formula	C15H19N3O
chebi:97447				N-[(2S,4aR,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-methoxybenzamide		IGRBOWQNYYEHHT-QQKQFIJSSA-N	C28H33N3O6	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)OC)CC(=O)NCC5CC5	InChI=1S/C28H33N3O6/c1-31-23-11-10-21(14-26(32)29-15-17-3-4-17)37-25(23)16-36-24-12-7-19(13-22(24)28(31)34)30-27(33)18-5-8-20(35-2)9-6-18/h5-9,12-13,17,21,23,25H,3-4,10-11,14-16H2,1-2H3,(H,29,32)(H,30,33)/t21-,23+,25+/m0/s1	507.579		chebi:22702		lincs	LSM-8826;	;formula	C28H33N3O6
chebi:79173				dTDP-2-deoxy-beta-L-fucose		GLUZBIYLBPDBPE-QUTCXQLSSA-N	532.33020	thymidine 5'-[3-(2,6-dideoxy-beta-L-lyxo-hexopyranosyl) dihydrogen diphosphate]	C[C@@H]1O[C@@H](C[C@H](O)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	dTDP-L-2-deoxyfucose	C16H26N2O14P2	InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9-,10-,11+,12+,13+,14+/m0/s1				metacyc	CPD-15770;	;kegg	C18636;	;pmid	15078101;	;formula	C16H26N2O14P2;	;reaxys	9825044
chebi:5206				GA		297.35178	InChI=1S/C17H19N3O2/c1-11-4-3-5-12(2)16(11)20-17(22)13-6-8-14(9-7-13)19-15(21)10-18/h3-9H,10,18H2,1-2H3,(H,19,21)(H,20,22)	NVVRHNPFZRQLSF-UHFFFAOYSA-N	4-[(aminoacetyl)amino]-N-(2,6-dimethylphenyl)benzamide	Cc1cccc(C)c1NC(=O)c1ccc(NC(=O)CN)cc1	C17H19N3O2	GA		chebi:22702		kegg	C11484;	;formula	C17H19N3O2
chebi:116222				3-hydroxy-1-adamantanecarboxylic acid [2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester		CC1=CC(=C(N1CCOC)C)C(=O)COC(=O)C23CC4CC(C2)(CC(C4)C3)O	InChI=1S/C22H31NO5/c1-14-6-18(15(2)23(14)4-5-27-3)19(24)12-28-20(25)21-8-16-7-17(9-21)11-22(26,10-16)13-21/h6,16-17,26H,4-5,7-13H2,1-3H3	389.486	C22H31NO5	DZJVYXDAMKUXEQ-UHFFFAOYSA-N		chebi:76224		lincs	LSM-27678;	;formula	C22H31NO5
chebi:79188				(3R)-3-ammonio-3-phenylpropanoyl-CoA(3-)		911.68600	SUUAAMNYLVZHRN-JOQFVOQGSA-K	C30H42N8O17P3S	(3R)-3-amino-3-phenylpropanoyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H]([NH3+])c1ccccc1	InChI=1S/C30H45N8O17P3S/c1-30(2,25(42)28(43)34-9-8-20(39)33-10-11-59-21(40)12-18(31)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)38-16-37-22-26(32)35-15-36-27(22)38/h3-7,15-16,18-19,23-25,29,41-42H,8-14,31H2,1-2H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-3/t18-,19-,23-,24-,25+,29-/m1/s1				metacyc	CPD-9207;	;formula	C30H42N8O17P3S
chebi:129167				(6R,7R,8S)-N-(2-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(3-pyridinyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		DYGXIGZWPPRTRB-WMTXJRDZSA-N	C25H23FN4O3	InChI=1S/C25H23FN4O3/c26-19-5-1-2-6-20(19)28-25(33)29-13-21-24(22(15-31)30(21)23(32)14-29)17-9-7-16(8-10-17)18-4-3-11-27-12-18/h1-12,21-22,24,31H,13-15H2,(H,28,33)/t21-,22+,24+/m0/s1	446.474	C1[C@H]2[C@H]([C@H](N2C(=O)CN1C(=O)NC3=CC=CC=C3F)CO)C4=CC=C(C=C4)C5=CN=CC=C5				lincs	LSM-40718;	;formula	C25H23FN4O3
chebi:93960				3-[(3,5-dibromo-6-oxo-1-cyclohexa-2,4-dienylidene)methylamino]-2-methylbenzoic acid		413.060	FEWBBPCEPCJDGY-UHFFFAOYSA-N	InChI=1S/C15H11Br2NO3/c1-8-11(15(20)21)3-2-4-13(8)18-7-9-5-10(16)6-12(17)14(9)19/h2-7,18H,1H3,(H,20,21)	C15H11Br2NO3	CC1=C(C=CC=C1NC=C2C=C(C=C(C2=O)Br)Br)C(=O)O		chebi:22495		lincs	LSM-4543;	;formula	C15H11Br2NO3
chebi:92396				N'-[(2-methoxyphenyl)-oxomethyl]-2-(4-morpholinyl)-4-thiazolecarbohydrazide		InChI=1S/C16H18N4O4S/c1-23-13-5-3-2-4-11(13)14(21)18-19-15(22)12-10-25-16(17-12)20-6-8-24-9-7-20/h2-5,10H,6-9H2,1H3,(H,18,21)(H,19,22)	362.405	COC1=CC=CC=C1C(=O)NNC(=O)C2=CSC(=N2)N3CCOCC3	JTQPAWWMXMKZOP-UHFFFAOYSA-N	C16H18N4O4S		chebi:22723		lincs	LSM-2491;	;formula	C16H18N4O4S
chebi:30983				evalose		6-deoxy-3-C-methyl-D-mannose	InChI=1S/C7H14O5/c1-4(9)6(11)7(2,12)5(10)3-8/h3-6,9-12H,1-2H3/t4-,5-,6-,7-/m1/s1	AWWDAEYRNORHRF-DBRKOABJSA-N	C7H14O5	178.18306	[H][C@](C)(O)[C@@]([H])(O)[C@](C)(O)[C@]([H])(O)C=O				formula	C7H14O5
chebi:6412				leptosidin		InChI=1S/C16H12O6/c1-21-16-11(18)5-3-9-14(20)13(22-15(9)16)7-8-2-4-10(17)12(19)6-8/h2-7,17-19H,1H3/b13-7-	C16H12O6	PFRGTMTYWMVLMU-QPEQYQDCSA-N	COc1c2O\\C(=C/c3ccc(O)c(O)c3)C(=O)c2ccc1O	(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-7-methoxy-1-benzofuran-3(2H)-one	300.26290		chebi:85967		wikipedia	Leptosidin;	;kegg	C08651;	;formula	C16H12O6;	;lipid_maps_instance	LMPK12130021;	;cas	486-24-8;	;reaxys	36756;	;knapsack	C00008030;	;pmid	24236492
chebi:120889				3-[(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methylamino]-2-(phenoxymethyl)-4-quinazolinone		OVINZKQOLNRIIL-UHFFFAOYSA-N	InChI=1S/C22H17N3O4/c26-19-11-10-15(12-20(19)27)13-23-25-21(14-29-16-6-2-1-3-7-16)24-18-9-5-4-8-17(18)22(25)28/h1-13,23,27H,14H2	C22H17N3O4	C1=CC=C(C=C1)OCC2=NC3=CC=CC=C3C(=O)N2NC=C4C=CC(=O)C(=C4)O	387.389				lincs	LSM-32332;	;formula	C22H17N3O4
chebi:121430				4-ethoxy-2,3,5-trimethyl-N-(3-pyridinylmethyl)benzenesulfonamide		JXQNCOPBCLMXMO-UHFFFAOYSA-N	CCOC1=C(C(=C(C=C1C)S(=O)(=O)NCC2=CN=CC=C2)C)C	InChI=1S/C17H22N2O3S/c1-5-22-17-12(2)9-16(13(3)14(17)4)23(20,21)19-11-15-7-6-8-18-10-15/h6-10,19H,5,11H2,1-4H3	C17H22N2O3S	334.435		chebi:35358		lincs	LSM-32873;	;formula	C17H22N2O3S
chebi:95632				2-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		KBQBGAWQEUXRRY-YDIMBITNSA-N	InChI=1S/C26H31FN2O6S/c1-18-15-29(19(2)17-30)36(32,33)25-12-11-20(8-7-13-34-4)14-23(25)35-24(18)16-28(3)26(31)21-9-5-6-10-22(21)27/h5-6,9-12,14,18-19,24,30H,13,15-17H2,1-4H3/t18-,19+,24-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@@H]1CN(C)C(=O)C3=CC=CC=C3F)[C@@H](C)CO	C26H31FN2O6S	518.600				lincs	LSM-7011;	;formula	C26H31FN2O6S
chebi:64689				mycophenolic acid O-acyl-glucuronide		AcMPAG	mycophenolic acid-O-acyl-beta-D-glucopyranuronoside	mycophenolic acid acyl-glucuronide	1-O-[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoyl]-beta-D-glucopyranuronic acid	496.46120	C23H28O12	mycophenolic acid acyl glucuronide	COc1c(C)c2COC(=O)c2c(O)c1C\\C=C(/C)CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	InChI=1S/C23H28O12/c1-9(4-6-11-15(25)14-12(8-33-22(14)31)10(2)19(11)32-3)5-7-13(24)34-23-18(28)16(26)17(27)20(35-23)21(29)30/h4,16-18,20,23,25-28H,5-8H2,1-3H3,(H,29,30)/b9-4+/t16-,17-,18+,20-,23+/m0/s1	QBMSTEZXAMABFF-UEARNRKISA-N		chebi:33308	chebi:15341	chebi:37581		pmid	21839692	16931568	19744471	17908922	22294686;	;formula	C23H28O12;	;reaxys	9103529
chebi:121727				5-[(2-hydroxy-5-methylphenyl)-oxomethyl]-N,1-bis[2-(4-methoxyphenyl)ethyl]-2-oxo-3-pyridinecarboxamide		C32H32N2O6	IVWLVQQNBWATHO-UHFFFAOYSA-N	540.607	CC1=CC(=C(C=C1)O)C(=O)C2=CN(C(=O)C(=C2)C(=O)NCCC3=CC=C(C=C3)OC)CCC4=CC=C(C=C4)OC	InChI=1S/C32H32N2O6/c1-21-4-13-29(35)27(18-21)30(36)24-19-28(31(37)33-16-14-22-5-9-25(39-2)10-6-22)32(38)34(20-24)17-15-23-7-11-26(40-3)12-8-23/h4-13,18-20,35H,14-17H2,1-3H3,(H,33,37)		chebi:76224		lincs	LSM-33170;	;formula	C32H32N2O6
chebi:104430				2-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		435.558	InChI=1S/C23H37N3O5/c1-7-10-26-12-16(2)21(30-6)13-25(4)23(28)19-11-18(24-22(27)15-29-5)8-9-20(19)31-14-17(26)3/h8-9,11,16-17,21H,7,10,12-15H2,1-6H3,(H,24,27)/t16-,17-,21+/m1/s1	ZSTCKDKDRWVGTF-LZJOCLMNSA-N	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)COC)OC[C@H]1C)C)OC)C	C23H37N3O5		chebi:24995		lincs	LSM-15794;	;formula	C23H37N3O5
chebi:27490		chebi:1097	chebi:19578		2-fluorobenzoyl-CoA		2-Fluorobenzoyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1F	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-fluorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	2-fluorobenzoyl-coenzyme A	C28H39FN7O17P3S	InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1	JJZDBMQDENLSBH-TYHXJLICSA-N	889.63193		chebi:24072		kegg	C02784;	;reaxys	20380495;	;formula	C28H39FN7O17P3S
chebi:27481		chebi:26549	chebi:8831		rhodexin A		InChI=1S/C30H46O8/c1-15-24(33)25(34)26(35)27(37-15)38-19-8-10-28(2)17(13-19)5-7-21-23(28)22(32)14-29(3)20(9-11-30(21,29)36)16-4-6-18(31)12-16/h12,15,17,19-27,32-36H,4-11,13-14H2,1-3H3/t15-,17+,19-,20+,21+,22+,23+,24-,25+,26+,27-,28-,29+,30-/m0/s1	Sarmentogenin, 3-(6-deoxy-alpha-L-mannopyranoside)	C29H44O9	534.68144	Sarmentogenin 3-O-alpha-L-rhamnoside	NSPSSDCJLOQASC-FXRXPBCOSA-N	Rhodexin A	[H][C@]12CC[C@]3([H])[C@]([H])([C@H](O)C[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)CC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O		chebi:27848		cas	545-49-3;	;kegg	C08877;	;knapsack	C00003634;	;formula	C29H44O9
chebi:114214				2-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline		C20H23NO4	BSDPQEFENGLTDD-UHFFFAOYSA-N	CC1C2=CC(=C(C=C2CCN1CC3=CC4=C(C=C3)OCO4)OC)OC	341.402	InChI=1S/C20H23NO4/c1-13-16-10-19(23-3)18(22-2)9-15(16)6-7-21(13)11-14-4-5-17-20(8-14)25-12-24-17/h4-5,8-10,13H,6-7,11-12H2,1-3H3				lincs	LSM-25675;	;formula	C20H23NO4
chebi:50015				meso-hydrobenzoin		IHPDTPWNFBQHEB-OKILXGFUSA-N	C14H14O2	(1R,2S)-1,2-diphenylethane-1,2-diol	meso-1,2-Diphenyl-1,2-ethanediol	214.25976	InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14+	meso-1,2-Diphenylethylene glycol	O[C@@H]([C@@H](O)c1ccccc1)c1ccccc1	meso-Stilbene glycol		chebi:50013		beilstein	2050814;	;cas	579-43-1;	;formula	C14H14O2
chebi:51830				ATTO 635-3		InChI=1S/C32H38N3O4.ClHO4/c1-20-19-31(2,3)34(14-8-9-30(38)39-35-28(36)12-13-29(35)37)27-18-26-22(16-24(20)27)15-21-10-11-23(33(6)7)17-25(21)32(26,4)5;2-1(3,4)5/h10-11,15-19H,8-9,12-14H2,1-7H3;(H,2,3,4,5)/q+1;/p-1	[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(=O)ON5C(=O)CCC5=O)=c4cc3C(C)(C)c2c1	628.11224	TZOJKHWYZZHQDJ-UHFFFAOYSA-M	C32H38ClN3O8	9-(dimethylamino)-1-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-2,2,4,11,11-pentamethyl-2,11-dihydronaphtho[2,3-g]quinolinium perchlorate	ATTO 635 NHS-ester				formula	C32H38ClN3O8
chebi:103675				4-(dimethylamino)-N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		LTGDTYHJVMKPBL-QSGNWFJVSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C	C29H50N4O5	InChI=1S/C29H50N4O5/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-28(35)12-10-15-31(4)5)13-14-26(25)38-23(3)11-8-9-16-37-27(21)19-32(6)7/h13-14,17,21-23,27,34H,8-12,15-16,18-20H2,1-7H3,(H,30,35)/t21-,22+,23-,27-/m1/s1	534.732		chebi:24995		lincs	LSM-15019;	;formula	C29H50N4O5
chebi:24150				galactonolactone		galacturonic acid lactone	galactonolactones		chebi:22302		formula	
chebi:122273				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-pyrimidinylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		JMJYAJMXQVZTFW-KURKYZTESA-N	382.414	C20H22N4O4	InChI=1S/C20H22N4O4/c25-12-18-17(24-20(27)14-4-2-1-3-5-14)7-6-16(28-18)10-19(26)22-11-15-8-9-21-13-23-15/h1-9,13,16-18,25H,10-12H2,(H,22,26)(H,24,27)/t16-,17-,18+/m1/s1	C1=CC=C(C=C1)C(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=NC=NC=C3		chebi:22702		lincs	LSM-33716;	;formula	C20H22N4O4
chebi:65948				garciniaxanthone G		336.33800	XYTVIOHQRFERMN-UHFFFAOYSA-N	CC(C)(C=C)c1cc(O)c2oc3c4occc4ccc3c(=O)c2c1O	C20H16O5	7,10-dihydroxy-8-(2-methylbut-3-en-2-yl)-6H-furo[3,2-c]xanthen-6-one	InChI=1S/C20H16O5/c1-4-20(2,3)12-9-13(21)19-14(16(12)23)15(22)11-6-5-10-7-8-24-17(10)18(11)25-19/h4-9,21,23H,1H2,2-3H3		chebi:3992	chebi:37407		reaxys	7657890;	;formula	C20H16O5
chebi:128254				(6R,7R,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		431.528	YYSUXJFSBKSHET-PPJWLVRDSA-N	C26H29N3O3	C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CN=CC=C5	InChI=1S/C26H29N3O3/c30-17-23-26(21-10-8-20(9-11-21)19-6-2-1-3-7-19)22-15-28(16-25(32)29(22)23)24(31)13-18-5-4-12-27-14-18/h4-6,8-12,14,22-23,26,30H,1-3,7,13,15-17H2/t22-,23+,26+/m0/s1				lincs	LSM-39809;	;formula	C26H29N3O3
chebi:94884				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		InChI=1S/C34H38N4O7S/c1-22-19-38(23(2)21-39)33(40)28-12-8-14-30(36-34(41)35-29-13-7-10-24-9-5-6-11-27(24)29)32(28)45-31(22)20-37(3)46(42,43)26-17-15-25(44-4)16-18-26/h5-18,22-23,31,39H,19-21H2,1-4H3,(H2,35,36,41)/t22-,23-,31-/m1/s1	C34H38N4O7S	646.756	FXIXTIXYCSOXIT-CEFNRUSXSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)OC)[C@H](C)CO				lincs	LSM-6103;	;formula	C34H38N4O7S
chebi:113627				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-thiophenesulfonamide		AATIEZKZMFDISZ-YYULODDRSA-N	612.591	InChI=1S/C27H31Cl2N3O5S2/c1-17-13-32(18(2)16-33)27(34)21-12-20(30-39(35,36)26-5-4-10-38-26)7-9-24(21)37-25(17)15-31(3)14-19-6-8-22(28)23(29)11-19/h4-12,17-18,25,30,33H,13-16H2,1-3H3/t17-,18+,25+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CS3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	C27H31Cl2N3O5S2		chebi:35358		lincs	LSM-25059;	;formula	C27H31Cl2N3O5S2
chebi:58713				7-chloro-L-tryptophan zwitterion		(2S)-2-azaniumyl-3-(7-chloro-1H-indol-3-yl)propanoate	238.67000	7-chloro-L-tryptophan	InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1	DMQFGLHRDFQKNR-VIFPVBQESA-N	C11H11ClN2O2	[NH3+][C@@H](Cc1c[nH]c2c(Cl)cccc12)C([O-])=O				formula	C11H11ClN2O2
chebi:128900				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C39H47N5O6/c1-26-23-44(27(2)25-45)38(47)33-22-31(41-37(46)30-17-19-40-20-18-30)15-16-35(33)50-28(3)10-7-8-21-49-36(26)24-43(4)39(48)42-34-14-9-12-29-11-5-6-13-32(29)34/h5-6,9,11-20,22,26-28,36,45H,7-8,10,21,23-25H2,1-4H3,(H,41,46)(H,42,48)/t26-,27-,28+,36+/m1/s1	UHIMEEWAODCTDO-BRIFBZNFSA-N	C39H47N5O6	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54	681.822		chebi:24995		lincs	LSM-40452;	;formula	C39H47N5O6
chebi:124311				1-cyclohexyl-3-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		VXFJIZOVTNBNAE-GSHUGGBRSA-N	C24H38N4O4	446.584	InChI=1S/C24H38N4O4/c1-16-13-28(17(2)15-29)23(30)20-12-19(10-11-21(20)32-22(16)14-27(3)4)26-24(31)25-18-8-6-5-7-9-18/h10-12,16-18,22,29H,5-9,13-15H2,1-4H3,(H2,25,26,31)/t16-,17+,22+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)C)[C@H](C)CO		chebi:35618		lincs	LSM-35753;	;formula	C24H38N4O4
chebi:48881				thiazolidinecarboxamide		thiazolidinecarboxamides		chebi:29347		formula	
chebi:125070				N,N-dimethyl-3-[4-[(1S,5R)-3-(4-oxazolylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzamide		CJYGIVDOFSQGHT-AIZNXBIQSA-N	C24H26N4O2	InChI=1S/C24H26N4O2/c1-27(2)24(29)19-5-3-4-18(10-19)16-6-8-17(9-7-16)23-21-12-28(13-22(23)26-21)11-20-14-30-15-25-20/h3-10,14-15,21-23,26H,11-13H2,1-2H3/t21-,22+,23?	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=COC=N5	402.490				lincs	LSM-36532;	;formula	C24H26N4O2
chebi:57920				bis(3-azaniumylpropyl)azanium		[NH3+]CCC[NH2+]CCC[NH3+]	C6H20N3	norspermidine	bis(3-azaniumylpropyl)azanium trication	InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2/p+3	N-(3-azaniumylpropyl)propane-1,3-diaminium	N-(3-ammoniopropyl)propane-1,3-diaminium	134.24310	OTBHHUPVCYLGQO-UHFFFAOYSA-Q	bis(3-azaniumylpropyl)azanium(3+)				gmelin	533251;	;formula	C6H20N3
chebi:71496				alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		alpha-D-mannosyl-(1->3)-[N-acetyl-alpha-neuraminosyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	InChI=1S/C59H98N4O44/c1-14(70)60-27-18(74)5-59(58(91)92,107-48(27)31(76)19(75)6-64)94-13-26-34(79)40(85)43(88)55(101-26)103-46-23(10-68)99-53(30(38(46)83)63-17(4)73)106-50-41(86)33(78)21(8-66)97-57(50)93-12-25-35(80)49(105-54-42(87)39(84)32(77)20(7-65)96-54)44(89)56(100-25)104-47-24(11-69)98-52(29(37(47)82)62-16(3)72)102-45-22(9-67)95-51(90)28(36(45)81)61-15(2)71/h18-57,64-69,74-90H,5-13H2,1-4H3,(H,60,70)(H,61,71)(H,62,72)(H,63,73)(H,91,92)/t18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38+,39-,40-,41-,42-,43+,44-,45+,46+,47+,48+,49-,50-,51?,52-,53-,54+,55-,56-,57-,59+/m0/s1	1567.40980	C59H98N4O44	alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	Manalpha1-3(Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAc	BWIHIQLXLCNMEI-GPHHWLJMSA-N	Neu5Aca2-6Galb1-4GlcNAcb1-2Mana1-6(Mana1-3)Manb1-4GlcNAcb1-4GlcNAc				pmid	19443021	25568069;	;formula	C59H98N4O44
chebi:89444				PC(18:3(9Z,12Z,15Z)/20:1(11Z))		PC aa C38:4	Lecithin	Phosphatidylcholine(18:3/20:1)	PC(18:3w3/20:1w9)	InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-22,24,44H,6-8,10,12-14,16,18-19,23,25-43H2,1-5H3/b11-9-,17-15-,22-20-,24-21-/t44-/m1/s1	PC(18:3/20:1)	Phosphatidylcholine(18:3w3/20:1w9)	(2-{[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(38:4)	1-alpha-Linolenoyl-2-eicosenoyl-sn-glycero-3-phosphocholine	GPCho(18:3w3/20:1w9)	1-a-Linolenoyl-2-eicosenoyl-sn-glycero-3-phosphocholine	810.137	GPCho(18:3/20:1)	PC(18:3n3/20:1n9)	PC(38:4)	Phosphatidylcholine(18:3n3/20:1n9)	C46H84NO8P	GPCho(38:4)	GPCho(18:3n3/20:1n9)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	WAZYDHAWJWFGBD-LMJTUUMUSA-N		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08209;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO8P;	;pmid	24023812
chebi:119911				6-cyano-1-(2-methylphenyl)-7-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylic acid ethyl ester		InChI=1S/C23H19N5O3/c1-4-31-22(30)20-26-28(18-8-6-5-7-15(18)3)23-25-19(16-11-9-14(2)10-12-16)17(13-24)21(29)27(20)23/h5-12H,4H2,1-3H3	WNACGRHPAGFFFN-UHFFFAOYSA-N	C23H19N5O3	CCOC(=O)C1=NN(C2=NC(=C(C(=O)N12)C#N)C3=CC=C(C=C3)C)C4=CC=CC=C4C	413.430				lincs	LSM-31355;	;formula	C23H19N5O3
chebi:100426				N-[(1S,3R,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		AJGJMULVCJFZBU-PWKYGKGFSA-N	506.591	C29H34N2O6	InChI=1S/C29H34N2O6/c32-17-26-28-24(14-22(36-26)15-27(33)31-10-7-18-3-1-2-4-20(18)16-31)23-13-21(5-6-25(23)37-28)30-29(34)19-8-11-35-12-9-19/h1-6,13,19,22,24,26,28,32H,7-12,14-17H2,(H,30,34)/t22-,24+,26+,28-/m1/s1	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)N5CCC6=CC=CC=C6C5				lincs	LSM-11801;	;formula	C29H34N2O6
chebi:46856				11-cis-retinoic acid		(11Z)-retinoic acid	(7E,9E,11Z,13E)-retinoic acid	SHGAZHPCJJPHSC-JPXMXQIXSA-N	InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6-,12-11+,15-8+,16-14+	(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid	C20H28O2	CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C\\C(C)=C\\C(O)=O	300.43512		chebi:26536		beilstein	2622578;	;reaxys	2622578;	;formula	C20H28O2;	;lipid_maps_instance	LMPR01090024
chebi:106339				3-(1,3-benzodioxol-5-yl)-1-[[(2R,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		C23H27BrN4O6	535.388	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)Br)[C@@H](C)CO	InChI=1S/C23H27BrN4O6/c1-13-9-28(14(2)11-29)22(30)17-6-15(24)8-25-21(17)34-20(13)10-27(3)23(31)26-16-4-5-18-19(7-16)33-12-32-18/h4-8,13-14,20,29H,9-12H2,1-3H3,(H,26,31)/t13-,14+,20+/m1/s1	SIKYFMKLFHRFBE-CKNLXJGOSA-N				lincs	LSM-17699;	;formula	C23H27BrN4O6
chebi:117752				4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C34H53N5O5	ZCLFEQBFHRMJFK-ZQPSKXNCSA-N	611.816	InChI=1S/C34H53N5O5/c1-25-21-39(26(2)24-40)34(42)30-20-29(36-33(41)11-9-18-37(4)5)12-13-31(30)44-27(3)10-7-8-19-43-32(25)23-38(6)22-28-14-16-35-17-15-28/h12-17,20,25-27,32,40H,7-11,18-19,21-24H2,1-6H3,(H,36,41)/t25-,26+,27-,32-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3		chebi:24995		lincs	LSM-29201;	;formula	C34H53N5O5
chebi:71964				UDP-alpha-D-kanosamine(1-)		UDP-alpha-D-kanosamine	564.30910	InChI=1S/C15H25N3O16P2/c16-8-9(21)5(3-19)32-14(11(8)23)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-1/t5-,6-,8+,9-,10-,11-,12-,13-,14-/m1/s1	[NH3+][C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O	uridine 5'-[3-(3-azaniumyl-3-deoxy-alpha-D-glucopyranosyl) diphosphate]	C15H24N3O16P2	KGGAKOCPPBMRSA-SAINOKEESA-M				metacyc	CPD-10223;	;formula	C15H24N3O16P2
chebi:73984				beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-)		beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-di-trans,octa-cis-undecaprenol	2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose	C69H113NO17P2	beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,polycis-undecaprenol(2-)	InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69+/m1/s1	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	1290.57950	UUCCUHBMBRNBLG-SHJFEDHZSA-L				pmid	21057010;	;formula	C69H113NO17P2
chebi:99718				N-[(5R,6R,9S)-8-benzoyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4	537.648	C30H39N3O6	InChI=1S/C30H39N3O6/c1-20-17-33(29(35)23-8-6-5-7-9-23)21(2)19-39-26-16-24(31-28(34)22-12-14-38-15-13-22)10-11-25(26)30(36)32(3)18-27(20)37-4/h5-11,16,20-22,27H,12-15,17-19H2,1-4H3,(H,31,34)/t20-,21+,27+/m1/s1	ZEGIYGLHXRHVDM-BUEREQSYSA-N		chebi:24995		lincs	LSM-11097;	;formula	C30H39N3O6
chebi:29239				hydride		InChI=1S/H/q-1	1.00794	H(-)	hydrogen anion	[H-]	H	hydride	KLGZELKXQMTEMM-UHFFFAOYSA-N		chebi:33251		cas	12184-88-2;	;gmelin	14911;	;formula	H
chebi:124154				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide		C31H43N3O7S	InChI=1S/C31H43N3O7S/c1-21-18-34(22(2)20-35)30(36)17-24-16-25(32-31(37)23-8-6-5-7-9-23)10-15-28(24)41-29(21)19-33(3)42(38,39)27-13-11-26(40-4)12-14-27/h10-16,21-23,29,35H,5-9,17-20H2,1-4H3,(H,32,37)/t21-,22-,29+/m0/s1	HMOIQSJYWSUWIU-IHMCZWCLSA-N	601.756	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO		chebi:35358		lincs	LSM-35596;	;formula	C31H43N3O7S
chebi:129632				(1S)-1-(hydroxymethyl)-7-methoxy-1'-[oxo(3-pyridinyl)methyl]-N-propan-2-yl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		PVPFWHYBAZYTSA-HXUWFJFHSA-N	463.530	CC(C)NC(=O)N1CC2(CN(C2)C(=O)C3=CN=CC=C3)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC	InChI=1S/C25H29N5O4/c1-15(2)27-24(33)30-14-25(12-29(13-25)23(32)16-5-4-8-26-10-16)21-18-7-6-17(34-3)9-19(18)28-22(21)20(30)11-31/h4-10,15,20,28,31H,11-14H2,1-3H3,(H,27,33)/t20-/m1/s1	C25H29N5O4				lincs	LSM-41183;	;formula	C25H29N5O4
chebi:51469				butyllithium		butyl lithium	64.05526	[Li]CCCC	InChI=1S/C4H9.Li/c1-3-4-2;/h1,3-4H2,2H3;	LiBu	MZRVEZGGRBJDDB-UHFFFAOYSA-N	C4H9Li	butyllithium				beilstein	1209227;	;cas	109-72-8;	;gmelin	1846;	;formula	C4H9Li
chebi:111736				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		462.583	QKNVOCCOOAXREN-NPPFBWRTSA-N	InChI=1S/C24H38N4O5/c1-17-15-28(18(2)16-29)24(31)13-19-12-20(4-5-21(19)33-22(17)14-25-3)26-23(30)6-7-27-8-10-32-11-9-27/h4-5,12,17-18,22,25,29H,6-11,13-16H2,1-3H3,(H,26,30)/t17-,18-,22+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CNC)[C@@H](C)CO	C24H38N4O5				lincs	LSM-23150;	;formula	C24H38N4O5
chebi:122993				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		441.478	C23H27N3O6	IZHKYGZZVSGRFT-ZLLBNUPZSA-N	COCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CN=CC=C4	InChI=1S/C23H27N3O6/c1-30-8-7-25-21(28)11-16-10-18-17-9-15(26-23(29)14-3-2-6-24-12-14)4-5-19(17)32-22(18)20(13-27)31-16/h2-6,9,12,16,18,20,22,27H,7-8,10-11,13H2,1H3,(H,25,28)(H,26,29)/t16-,18-,20-,22+/m1/s1				lincs	LSM-34436;	;formula	C23H27N3O6
chebi:72564				temozolomide		Temodar	InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)	BRN 5547136	temozolomida	CCRG-81045	temozolomidum	3,4-dihydro-3-methyl-4-oxoimidazo(5,1-d)-as-tetrazine-8-carboxamide	3,4-dihydro-3-methyl-4-oxoimidazo(5,1-d)-1,2,3,5-tetrazine-8-carboxamide	8-carbamoyl-3-methylimidazo(5,1-d)-1,2,3,5-tetrazin-4(3H)-one	3-methyl-4-oxo-3,4-dihydroimidazo(5,1-d)(1,2,3,5)tetrazine-8-carboxamide	Temodal	C6H6N6O2	CCRG 81045	TMZ	Cn1nnc2c(ncn2c1=O)C(N)=O	Sch 52365	methazolastone	NSC 362856	MB 39831	CCRIS 8996	194.15080	BPEGJWRSRHCHSN-UHFFFAOYSA-N	temozolomide	3-methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide	M & B 39831	M&B 39831		chebi:72573	chebi:29347		wikipedia	Temozolomide;	;lincs	LSM-4590;	;kegg	D06067;	;hmdb	HMDB14991;	;formula	C6H6N6O2;	;patent	DE3231255;	;cas	85622-93-1;	;drugbank	DB00853;	;pmid	23293540	23389760	22680781	23385995	23254891	23246370	23377829	23362460	22818211	23335050;	;reaxys	5547136
chebi:50983				dimethyl ethynylboronate		C4H7BO2	97.90818	InChI=1S/C4H7BO2/c1-4-5(6-2)7-3/h1H,2-3H3	YFPCEHYQOZTBND-UHFFFAOYSA-N	COB(OC)C#C	dimethyl ethynylboronate		chebi:73477		cas	13722-62-8;	;beilstein	2409586;	;formula	C4H7BO2
chebi:105095				2-(2-bromophenyl)-5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazole		InChI=1S/C15H10BrClN2O2/c16-11-6-2-1-5-10(11)15-19-18-14(21-15)9-20-13-8-4-3-7-12(13)17/h1-8H,9H2	C1=CC=C(C(=C1)C2=NN=C(O2)COC3=CC=CC=C3Cl)Br	AJVKUWRKUUSINF-UHFFFAOYSA-N	C15H10BrClN2O2	365.609		chebi:35618		lincs	LSM-16458;	;formula	C15H10BrClN2O2
chebi:103380				4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)36(6)17-26-20(3)16-37(21(4)18-38)28(40)24-15-23(35-27(39)12-13-30(31,32)33)10-11-25(24)43-22(5)9-7-8-14-42-26/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H,34,41)(H,35,39)/t20-,21+,22-,26-/m1/s1	C30H47F3N4O6	WCMOVSVGEGOMDB-UXGLMHHASA-N	616.714	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14724;	;formula	C30H47F3N4O6
chebi:15600		chebi:10862	chebi:18	chebi:18443		(+)-catechin		PFTAWBLQPZVEMU-DZGCQCFKSA-N	Cyanidanol	(2R-trans)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol	catechuic acid	(2R,3S)-(+)-Catechin	C15H14O6	O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1	(+)-Catechin	(+)-Catechol	(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1H-chromene-3,5,7-triol	(+)-(2R,3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol	(+)-Cyanidan-3-ol	Cianidanol	(+)-3',4',5,7-Tetrahydroxy-2,3-trans-flavan-3-ol	(2R,3S)-catechin	D-Catechin	InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1	(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol	290.26810	(2R,3S)-Catechin				wikipedia	Catechin;	;pdbechem	KXN;	;kegg	C06562;	;hmdb	HMDB02780;	;formula	C15H14O6;	;lipid_maps_instance	LMPK12020001;	;cas	154-23-4;	;metacyc	CPD-1961;	;pmid	10617953	8224433	1502708	11196148	9438556;	;knapsack	C00000947;	;reaxys	92761
chebi:113203				3-phenyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one		InChI=1S/C16H15N3O/c20-16-12-8-4-5-9-14(12)18-15-13(10-17-19(15)16)11-6-2-1-3-7-11/h1-3,6-7,10,17H,4-5,8-9H2	C1CCC2=C(C1)C(=O)N3C(=N2)C(=CN3)C4=CC=CC=C4	JJWROLUTTRTFDW-UHFFFAOYSA-N	C16H15N3O	265.310				lincs	LSM-24614;	;formula	C16H15N3O
chebi:133037				yanuthone X2		yanuthone X2	yanuthone-X2	360.488	URXBIEAAUGXNIJ-ITGDQCKOSA-N	InChI=1S/C22H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-22-19(23)14-18(25-5)20(24)21(22)26-22/h8,10,12,14,20-21,24H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+/t20-,21-,22+/m1/s1	C/C(=C\\CC\\C(\\C)=C\\C[C@]12C(C=C([C@H]([C@H]1O2)O)OC)=O)/CCC=C(C)C	(1R,5S,6R)-5-hydroxy-4-methoxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-one	C22H32O4		chebi:47985	chebi:35681	chebi:133081		pmid	25293978;	;formula	C22H32O4
chebi:9035				Sarothralin		CC(C)C(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)cc(OCC=C(C)C)c(C(=O)c3ccccc3)c2O)C1=O	FWISFRPDKDPZRN-UHFFFAOYSA-N	534.598	C31H34O8	Sarothralin	InChI=1S/C31H34O8/c1-16(2)12-13-39-22-15-21(32)19(27(35)23(22)26(34)18-10-8-7-9-11-18)14-20-28(36)24(25(33)17(3)4)30(38)31(5,6)29(20)37/h7-12,15,17,32,35,37-38H,13-14H2,1-6H3		chebi:22726		cas	96624-40-7;	;kegg	C09969;	;knapsack	C00003017;	;formula	C31H34O8
chebi:45953				1-(2-O-methyl-5-O-phosphono-beta-D-arabinofuranosyl)thymine		AMKCISYJIZUJJQ-BDNRQGISSA-N	InChI=1S/C11H17N2O9P/c1-5-3-13(11(16)12-9(5)15)10-8(20-2)7(14)6(22-10)4-21-23(17,18)19/h3,6-8,10,14H,4H2,1-2H3,(H,12,15,16)(H2,17,18,19)/t6-,7-,8+,10-/m1/s1	352.23452	[H]O[C@]1([H])[C@]([H])(O[C@@]([H])(n2c([H])c(c(=O)n([H])c2=O)C([H])([H])[H])[C@@]1([H])OC([H])([H])[H])C([H])([H])OP(=O)(O[H])O[H]	C11H17N2O9P	5-methyl-1-(2-O-methyl-5-O-phosphono-beta-D-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione				pdbechem	T41;	;formula	C11H17N2O9P
chebi:90439				N-(alpha-L-glutamyl)-2-naphthylamine(1-)		C(=O)([C@@H](N)CCC([O-])=O)NC=1C=CC2=C(C1)C=CC=C2	L-glutamate beta-naphthylamide	C15H15N2O3	L-glutamate 2-naphthylamide	KRHKZHQADOKBFO-ZDUSSCGKSA-M	271.292	2-[(5-oxidanidyl-5-oxidanylidene-L-norvalyl)amino]naphthalene	(4S)-4-amino-5-[(naphthalen-2-yl)amino]-5-oxopentanoate	InChI=1S/C15H16N2O3/c16-13(7-8-14(18)19)15(20)17-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8,16H2,(H,17,20)(H,18,19)/p-1/t13-/m0/s1		chebi:71666		formula	C15H15N2O3
chebi:100980				(2S,3R,4S)-1-(benzenesulfonyl)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		408.515	POAXSVANNSAIAV-DNVJHFABSA-N	InChI=1S/C23H24N2O3S/c24-15-21-23(19-13-11-18(12-14-19)17-7-3-1-4-8-17)22(16-26)25(21)29(27,28)20-9-5-2-6-10-20/h2,5-7,9-14,21-23,26H,1,3-4,8,16H2/t21-,22-,23-/m1/s1	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)S(=O)(=O)C4=CC=CC=C4)CO	C23H24N2O3S				lincs	LSM-12353;	;formula	C23H24N2O3S
chebi:125142				8'-[1-azocanyl(oxo)methyl]-6'-[2-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione		LSRJNHYGURTKLY-UHFFFAOYSA-N	C42H43N3O6	685.809	InChI=1S/C42H43N3O6/c46-26-27-50-33-23-13-10-20-30(33)38-42(31-21-11-12-22-32(31)43-41(42)49)34(39(47)44-24-14-2-1-3-15-25-44)36-40(48)51-37(29-18-8-5-9-19-29)35(45(36)38)28-16-6-4-7-17-28/h4-13,16-23,34-38,46H,1-3,14-15,24-27H2,(H,43,49)	C1CCCN(CCC1)C(=O)C2C3C(=O)OC(C(N3C(C24C5=CC=CC=C5NC4=O)C6=CC=CC=C6OCCO)C7=CC=CC=C7)C8=CC=CC=C8				lincs	LSM-36605;	;formula	C42H43N3O6
chebi:86781				lignin cw compound-240		C18H22O9	CC(=O)OCC(C(C=1C=CC(=C(C1)OC)OC(C)=O)OC(C)=O)OC(C)=O	382.126382284	REKOGSXPQPHQSK-UHFFFAOYSA-N	InChI=1S/C18H22O9/c1-10(19)24-9-17(26-12(3)21)18(27-13(4)22)14-6-7-15(25-11(2)20)16(8-14)23-5/h6-8,17-18H,9H2,1-5H3				formula	C18H22O9
chebi:107951				4-[4-[3-(2-furanyl)prop-2-enylidene]-3-methyl-5-oxo-1-pyrazolyl]benzoic acid propan-2-yl ester		BVASLSKDOFWFFT-UHFFFAOYSA-N	C21H20N2O4	CC1=NN(C(=O)C1=CC=CC2=CC=CO2)C3=CC=C(C=C3)C(=O)OC(C)C	InChI=1S/C21H20N2O4/c1-14(2)27-21(25)16-9-11-17(12-10-16)23-20(24)19(15(3)22-23)8-4-6-18-7-5-13-26-18/h4-14H,1-3H3	364.395		chebi:48470		lincs	LSM-19328;	;formula	C21H20N2O4
chebi:76645				20-oxoarachidonate		20-keto-(5Z,8Z,11Z,14Z)-eicosatetraenoate	(5Z,8Z,11Z,14Z)-20-oxoeicosatetraenoate	[O-]C(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC=O	20-oxo-(5Z,8Z,11Z,14Z)-icosatetraenoate	IDPOCGHKMNIWBB-DTLRTWKJSA-M	C20H29O3	20-oxo-C20:4(omega-6)(1-)	InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,19H,2,5,8,11,13-18H2,(H,22,23)/p-1/b3-1-,6-4-,9-7-,12-10-	(5Z,8Z,11Z,14Z)-20-ketoicosatetraenoate	317.44250	(5Z,8Z,11Z,14Z)-20-oxoicosatetraenoate	20-keto-(5Z,8Z,11Z,14Z)-icosatetraenoate	20-ketoarachidonate	(5Z,8Z,11Z,14Z)-20-oxoicosa-5,8,11,14-tetraenoate	20-oxo-(5Z,8Z,11Z,14Z)-eicosatetraenoate	(5Z,8Z,11Z,14Z)-20-ketoeicosatetraenoate		chebi:76567	chebi:76309	chebi:57560		formula	C20H29O3
chebi:29846				arsinate		108.93628	dihydridodioxidoarsenate(1-)	arsinate	AsH2O2(-)	VJWWIRSVNSXUAC-UHFFFAOYSA-M	[AsH2(O)2](-)	AsH2O2	[H][As]([H])([O-])=O	InChI=1S/AsH3O2/c2-1-3/h1H2,(H,2,3)/p-1				formula	AsH2O2
chebi:130977				[(1R,2aR,8bR)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(4-oxanyl)methanone		InChI=1S/C18H24N2O3/c1-19-10-15-17(13-4-2-3-5-14(13)19)16(11-21)20(15)18(22)12-6-8-23-9-7-12/h2-5,12,15-17,21H,6-11H2,1H3/t15-,16-,17+/m0/s1	C18H24N2O3	CN1C[C@H]2[C@H]([C@@H](N2C(=O)C3CCOCC3)CO)C4=CC=CC=C41	316.395	QKACYWAOJYTRPY-YESZJQIVSA-N				lincs	LSM-42525;	;formula	C18H24N2O3
chebi:71303				feruloylacetic acid		InChI=1S/C12H12O5/c1-17-11-6-8(3-5-10(11)14)2-4-9(13)7-12(15)16/h2-6,14H,7H2,1H3,(H,15,16)	(4-hydroxy-3-methoxycinnamoyl)acetate	236.22070	5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoic acid	C12H12O5	CXMRDTYDEINMSY-UHFFFAOYSA-N	COc1cc(C=CC(=O)CC(O)=O)ccc1O		chebi:35618	chebi:51689	chebi:47881		formula	C12H12O5
chebi:111438				2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]thio]-N-(3-methoxyphenyl)-2-phenylacetamide		528.027	COC1=CC=CC(=C1)NC(=O)C(C2=CC=CC=C2)SC3=NN=C(N3C4=CC=C(C=C4)Cl)C5=CC=NC=C5	HEDGTPHWTWKAIJ-UHFFFAOYSA-N	InChI=1S/C28H22ClN5O2S/c1-36-24-9-5-8-22(18-24)31-27(35)25(19-6-3-2-4-7-19)37-28-33-32-26(20-14-16-30-17-15-20)34(28)23-12-10-21(29)11-13-23/h2-18,25H,1H3,(H,31,35)	C28H22ClN5O2S				lincs	LSM-22894;	;formula	C28H22ClN5O2S
chebi:90428				L-cystine di-2-naphthylamide		L-cysteine di-beta-naphthylamide	InChI=1S/C26H26N4O2S2/c27-23(25(31)29-21-11-9-17-5-1-3-7-19(17)13-21)15-33-34-16-24(28)26(32)30-22-12-10-18-6-2-4-8-20(18)14-22/h1-14,23-24H,15-16,27-28H2,(H,29,31)(H,30,32)/t23-,24-/m0/s1	C26H26N4O2S2	L-cystine bis[N-(beta-naphthyl)amide]	REEVAJUPLLWYBH-ZEQRLZLVSA-N	490.643	L-cystine bis[N-(2-naphthyl)amide]	N,N'-dinaphthalen-2-yl-L-cystinamide	C(=O)([C@@H](N)CSSC[C@@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)N)NC=3C=CC4=C(C3)C=CC=C4	N,N'-di-2-naphthyl-L-cystinediamide	Cystine-di-beta-naphthylamide		chebi:35489	chebi:22475	chebi:88330	chebi:35779		cas	1259-69-4;	;reaxys	3183259;	;formula	C26H26N4O2S2;	;pmid	23225
chebi:112268				6-[2-(2,6-dichlorophenyl)ethenyl]-4,4-dimethyl-2-(methylthio)-1H-pyrimidine		CC1(C=C(NC(=N1)SC)C=CC2=C(C=CC=C2Cl)Cl)C	FGDDFWOYMWOYQE-UHFFFAOYSA-N	InChI=1S/C15H16Cl2N2S/c1-15(2)9-10(18-14(19-15)20-3)7-8-11-12(16)5-4-6-13(11)17/h4-9H,1-3H3,(H,18,19)	327.273	C15H16Cl2N2S		chebi:23697		lincs	LSM-23680;	;formula	C15H16Cl2N2S
chebi:120321				2-(dimethylamino)-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]acetamide		C21H31N5O4	417.503	InChI=1S/C21H31N5O4/c1-25(2)13-21(28)22-18-8-7-16(30-20(18)14-27)9-10-26-12-19(23-24-26)15-5-4-6-17(11-15)29-3/h4-6,11-12,16,18,20,27H,7-10,13-14H2,1-3H3,(H,22,28)/t16-,18-,20+/m0/s1	KWVYROQUXUCXNL-XKGZKEIXSA-N	CN(C)CC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CCN2C=C(N=N2)C3=CC(=CC=C3)OC		chebi:22475		lincs	LSM-31764;	;formula	C21H31N5O4
chebi:100904				3-chloro-N-[(2R,3R)-4-[(4-fluorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide		C22H30ClFN2O6S2	InChI=1S/C22H30ClFN2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-7-5-6-18(23)12-21)22(32-4)14-25(3)33(28,29)20-10-8-19(24)9-11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17-,22+/m1/s1	537.068	C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC	KNLROJRONDBMAV-YVHKJVDXSA-N		chebi:35358		lincs	LSM-12278;	;formula	C22H30ClFN2O6S2
chebi:98771				LSM-10150		CN1CCCC(=O)N(C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=CC=C3C1=O)C#N)OC)C	DXVJXLONGZUJOS-DFQSSKMNSA-N	C23H31N3O5	429.510	InChI=1S/C23H31N3O5/c1-25-12-5-8-21(27)26(2)15-20-19(29-3)10-9-17(31-20)11-13-30-22-16(14-24)6-4-7-18(22)23(25)28/h4,6-7,17,19-20H,5,8-13,15H2,1-3H3/t17-,19+,20+/m0/s1		chebi:24995		lincs	LSM-10150;	;formula	C23H31N3O5
chebi:51864				azlocillin sodium		sodium 2,2-dimethyl-6beta-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]penam-3alpha-carboxylate	Securopen	sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	sodium azlocillin	InChI=1S/C20H23N5O6S.Na/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30;/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1	[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N1CCNC1=O)c1ccccc1)C([O-])=O	C20H22N5NaO6S	UVOCNBWUHNCKJM-XFAPPKAWSA-M	azlocillin sodium salt	483.47455	monosodium azlocillin	Azlin				cas	37091-65-9;	;formula	C20H22N5NaO6S
chebi:68853				polyprenyl D-glucosyl phosphate(1-)		C6H12O9P(C5H8)n	polyprenyl glucosyl phosphate(1-)	polyprenylphosphate-D-glucose	polyprenyl D-glucosyl phosphate anion	polyprenylphosphate-D-glucose(1-)				formula	C6H12O9P(C5H8)n
chebi:79798				4,4'-Dinitrostilbene		C14H10N2O4	CLVIIRIMEIEKOQ-OWOJBTEDSA-N	InChI=1S/C14H10N2O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H/b2-1+	[O-][N+](=O)c1ccc(cc1)\\C=C\\c1ccc(cc1)[N+]([O-])=O	270.24020				kegg	C15296;	;formula	C14H10N2O4
chebi:52821				DY-631(1-)		2-{3-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	C36H45N2O9S2	2-{3-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]prop-1-en-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate	[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O	713.88100	InChI=1S/C36H46N2O9S2/c1-7-37(8-2)26-15-17-28-25(22-33(35(3,4)5)47-31(28)23-26)12-9-13-32-36(6,19-10-14-34(39)40)29-24-27(49(44,45)46)16-18-30(29)38(32)20-11-21-48(41,42)43/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46)/p-1	XJTQASBWGKXGQP-UHFFFAOYSA-M		chebi:33554		formula	C36H45N2O9S2
chebi:112466				(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		OLIWWUKSUJJEPA-ZYLNGJIFSA-N	InChI=1S/C26H36N6O3/c1-19-14-31(20(2)17-33)26(34)7-5-11-32-23(13-28-29-32)18-35-25(19)16-30(3)15-21-8-9-22-6-4-10-27-24(22)12-21/h4,6,8-10,12-13,19-20,25,33H,5,7,11,14-18H2,1-3H3/t19-,20-,25+/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)[C@@H](C)CO	C26H36N6O3	480.603		chebi:24995		lincs	LSM-23878;	;formula	C26H36N6O3
chebi:34313				2S-Amino-tridecanoic acid		C13H27NO2	229.359	CCCCCCCCCCC[C@H](N)C(O)=O	InChI=1S/C13H27NO2/c1-2-3-4-5-6-7-8-9-10-11-12(14)13(15)16/h12H,2-11,14H2,1H3,(H,15,16)/t12-/m0/s1	(S)-2-Aminotridecanoic acid	2S-Amino-tridecanoate	JZXHUPALAOUFMA-LBPRGKRZSA-N	2S-Amino-tridecanoic acid		chebi:15904		kegg	C13795;	;formula	C13H27NO2
chebi:106386				1-[[(2R,3R)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		444.568	CCCNC(=O)N(C)C[C@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CCCC3)[C@@H](C)CO)C	FYPIPCFJMPJNQJ-WWMYMODYSA-N	InChI=1S/C24H36N4O4/c1-5-10-25-24(31)27(4)14-21-16(2)13-28(17(3)15-29)23(30)20-11-19(12-26-22(20)32-21)18-8-6-7-9-18/h8,11-12,16-17,21,29H,5-7,9-10,13-15H2,1-4H3,(H,25,31)/t16-,17+,21+/m1/s1	C24H36N4O4		chebi:35618		lincs	LSM-17745;	;formula	C24H36N4O4
chebi:120250				2-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]benzamide		MSXVOGFBDSGFQQ-IPELMVKDSA-N	C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)C3=CC=CC=C3F	InChI=1S/C21H30FN3O5/c22-17-4-2-1-3-16(17)21(28)24-18-6-5-15(30-19(18)14-26)7-8-23-20(27)13-25-9-11-29-12-10-25/h1-4,15,18-19,26H,5-14H2,(H,23,27)(H,24,28)/t15-,18+,19-/m0/s1	C21H30FN3O5	423.479		chebi:22475		lincs	LSM-31693;	;formula	C21H30FN3O5
chebi:84138				(3R)-3,6-diammoniohexanoate(1+)		QKEWQOJCHPFEAF-RXMQYKEDSA-O	D-beta-lysine(1+)	147.19500	C6H15N2O2	[NH3+]CCC[C@@H]([NH3+])CC([O-])=O	(3R)-3,6-diazaniumylhexanoate	InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m1/s1	D-beta-lysine				metacyc	CPD0-1032;	;formula	C6H15N2O2
chebi:60374				2-cis,6-cis-farnesyl diphosphate(3-)		(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl diphosphate	VWFJDQUYCIWHTN-FBXUGWQNSA-K	2-cis,6-cis-farnesyl diphosphate trianion	InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9-,15-11-	379.30230	C15H25O7P2	(2Z,6Z)-farnesyl diphosphate	CC(C)=CCC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O				metacyc	CPD-9444;	;formula	C15H25O7P2
chebi:16713		chebi:11508	chebi:19453	chebi:1000		2-aminopteridine-4,7-diol		Isoxanthopterin	Nc1nc(O)c2ncc(O)nc2n1	C6H5N5O2	2-Amino-4,7-dihydroxypteridine	2-amino-4,7-dihydroxypteridine	179.13640	GLKCOBIIZKYKFN-UHFFFAOYSA-N	2-aminopteridine-4,7-diol	InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)				cas	529-69-1;	;kegg	C03975;	;formula	C6H5N5O2
chebi:121560				N-(4-acetylphenyl)-5,6-dihydro-4H-cyclopenta[d]isoxazole-3-carboxamide		C15H14N2O3	CC(=O)C1=CC=C(C=C1)NC(=O)C2=NOC3=C2CCC3	IKFPLCJKATWICF-UHFFFAOYSA-N	InChI=1S/C15H14N2O3/c1-9(18)10-5-7-11(8-6-10)16-15(19)14-12-3-2-4-13(12)20-17-14/h5-8H,2-4H2,1H3,(H,16,19)	270.284				lincs	LSM-33003;	;formula	C15H14N2O3
chebi:48570				(R)-gamma-valerolactone		C5H8O2	(+)-(R)-5-methyl-2-oxotetrahydrofuran	(5R)-5-methyldihydrofuran-2(3H)-one	GAEKPEKOJKCEMS-SCSAIBSYSA-N	C[C@@H]1CCC(=O)O1	(+)-(R)-gamma-valerolactone	100.11582	(R)-(+)-gamma-valerolactone	(+)-gamma-valerolactone	InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3/t4-/m1/s1		chebi:48569		beilstein	3648300	4655990;	;formula	C5H8O2
chebi:46783				pyrrolidinecarbohydrazide		pyrrolidinecarbohydrazides		chebi:35363		formula	
chebi:120875				1-[[oxo(3-pyridinyl)methyl]amino]-3-(4-propan-2-ylphenyl)thiourea		InChI=1S/C16H18N4OS/c1-11(2)12-5-7-14(8-6-12)18-16(22)20-19-15(21)13-4-3-9-17-10-13/h3-11H,1-2H3,(H,19,21)(H2,18,20,22)	314.407	C16H18N4OS	PLTDUXXHYQOSGF-UHFFFAOYSA-N	CC(C)C1=CC=C(C=C1)NC(=S)NNC(=O)C2=CN=CC=C2		chebi:25529		lincs	LSM-32318;	;formula	C16H18N4OS
chebi:5807				Hydroxylamine hydrochloride		InChI=1S/ClH.H3NO/c;1-2/h1H;2H,1H2	WTDHULULXKLSOZ-UHFFFAOYSA-N	Cl.NO	Hydroxylamine hydrochloride	H3NO.HCl				cas	5470-11-1;	;kegg	C11598;	;formula	H3NO.HCl
chebi:114420				6-[(1H-benzimidazol-2-ylthio)methyl]-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one		QJUOJPRDKISKSH-UHFFFAOYSA-N	C19H14N6OS	InChI=1S/C19H14N6OS/c26-18-13-10-20-25(12-6-2-1-3-7-12)17(13)23-16(24-18)11-27-19-21-14-8-4-5-9-15(14)22-19/h1-10,20H,11H2,(H,21,22)	374.421	C1=CC=C(C=C1)N2C3=NC(=NC(=O)C3=CN2)CSC4=NC5=CC=CC=C5N4				lincs	LSM-25881;	;formula	C19H14N6OS
chebi:28476		chebi:20122	chebi:1592		m-tolualdehyde		m-Tolyl aldehyde	m-Toluylaldehyde	C8H8O	m-Tolualdehyde	OVWYEQOVUDKZNU-UHFFFAOYSA-N	3-methylbenzaldehyde	Cc1cccc(C=O)c1	120.14850	3-Tolylaldehyde	m-Methylbenzaldehyde	3-Methylbenzaldehyde	InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3		chebi:27020		beilstein	741964;	;kegg	C07209;	;hmdb	HMDB29637;	;formula	C8H8O;	;gmelin	482069;	;cas	620-23-5;	;metacyc	CPD-8774;	;pmid	12791539	24312872;	;reaxys	741964
chebi:83551				beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->3)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		InChI=1S/C47H79N3O35/c1-11(56)48-21-30(66)36(18(7-54)75-41(21)72)81-43-23(50-13(3)58)31(67)37(19(8-55)79-43)82-47-40(85-44-34(70)24(60)14(59)9-73-44)38(83-45-35(71)32(68)26(62)16(5-52)77-45)28(64)20(80-47)10-74-46-39(33(69)27(63)17(6-53)78-46)84-42-22(49-12(2)57)29(65)25(61)15(4-51)76-42/h14-47,51-55,59-72H,4-10H2,1-3H3,(H,48,56)(H,49,57)(H,50,58)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28-,29-,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41?,42+,43+,44+,45-,46+,47+/m1/s1	C47H79N3O35	BLBZATPNYGYUDX-ONPRHTGPSA-N	beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)-[alpha-D-mannosyl-(1->3)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-beta-D-glucosaminyl-(1->4)-D-glucosamine	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	GnMX	beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[alpha-D-Man-(1->3)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->3)]-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	1246.12930				pmid	25240757	9530960;	;formula	C47H79N3O35
chebi:58536				hydrogenobyrinic acid a,c-diamide(4-)		CC1=C2/[NH2+][C@@](C)([C@@H]3N=C(\\C(C)=C4/N=C(/C=C5\\N=C\\1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC(N)=O)[C@@H]2CCC([O-])=O	JJMDOVLPFPOLFZ-IPUCCYEASA-J	C45H58N6O12	InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-4/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1	874.97500		chebi:59140		formula	C45H58N6O12
chebi:17568		chebi:15288	chebi:46375	chebi:9882	chebi:27210		uracil		Ura	Urazil	2,4-Dioxopyrimidine	URACIL	pyrimidine-2,4(1H,3H)-dione	Uracil	2,4-Pyrimidinedione	2,4(1H,3H)-pyrimidinedione	U	O=c1cc[nH]c(=O)[nH]1	ISAKRJDGNUQOIC-UHFFFAOYSA-N	C4H4N2O2	112.08684	InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)	uracil				wikipedia	Uracil;	;pdbechem	URA;	;kegg	D00027	C00106;	;formula	C4H4N2O2;	;cas	66-22-8;	;metacyc	URACIL;	;knapsack	C00001513;	;pmid	22120518	22685418	16834123	22074393	3654008	18533995	15274295	11279060	12855717	19175333	22237209	22171528	22299724	22447672	17439666	22020693	22483865	18815805	22356544	22567906;	;beilstein	606623;	;hmdb	HMDB00300;	;gmelin	2896;	;drugbank	DB03419;	;reaxys	606623
chebi:70354				allyltetramethoxybenzene		1,2,3,4-tetramethoxy-5-prop-2-enylbenzene	COc1cc(CC=C)c(OC)c(OC)c1OC	C13H18O4	InChI=1S/C13H18O4/c1-6-7-9-8-10(14-2)12(16-4)13(17-5)11(9)15-3/h6,8H,1,7H2,2-5H3	238.27960	HRAXJWRHSUTMCS-UHFFFAOYSA-N				pmid	21049975;	;formula	C13H18O4
chebi:81228				Cinnamtannin A3		QRFZGLTZLZZHCM-NWYMYRDLSA-N	O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6c([C@@H]7[C@@H](O)[C@H](Oc8cc(O)cc(O)c78)c7ccc(O)c(O)c7)c(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	InChI=1S/C75H62O30/c76-28-16-41(88)51-50(17-28)101-68(24-2-7-31(78)37(84)12-24)63(97)59(51)53-43(90)20-45(92)55-61(65(99)70(103-73(53)55)26-4-9-33(80)39(86)14-26)57-47(94)22-48(95)58-62(66(100)71(105-75(57)58)27-5-10-34(81)40(87)15-27)56-46(93)21-44(91)54-60(64(98)69(104-74(54)56)25-3-8-32(79)38(85)13-25)52-42(89)19-35(82)29-18-49(96)67(102-72(29)52)23-1-6-30(77)36(83)11-23/h1-17,19-22,49,59-71,76-100H,18H2/t49-,59-,60+,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-/m1/s1	1443.27680	C75H62O30				kegg	C17626;	;formula	C75H62O30
chebi:28797		chebi:4079	chebi:40463	chebi:40433	chebi:40527	chebi:20888		D-alpha-aminobutyric acid		C4H9NO2	D-2-Aminobutanoic acid	(R)-2-Aminobutanoic acid	(R)-2-aminobutyric acid	D-2-Aminobuttersaeure	InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1	103.11980	(2R)-2-aminobutanoic acid	(2R)-2-aminobutyric acid	QWCKQJZIFLGMSD-GSVOUGTGSA-N	D-2-Aminobutyric acid	alpha-aminobutyric acid	D-2-Aminobutyrate	CC[C@@H](N)C(O)=O	D-(-)-2-aminobutyric acid		chebi:16733	chebi:35621		pdbechem	DBB;	;kegg	C02261;	;formula	C4H9NO2;	;lipid_maps_instance	LMFA01100043;	;cas	2623-91-8;	;metacyc	CPD0-1952;	;pmid	6110424	6148943	23407;	;beilstein	1720934;	;hmdb	HMDB00650;	;gmelin	984641;	;drugbank	DB04454;	;reaxys	1720934
chebi:89675				Isolongifolene, 4,5,9,10-dehydro-		CC1(C)C=CC=C2C(C)(C)C3C=CC21C3	2,2,7,7-tetramethyltricyclo[6.2.1.0¹,⁶]undeca-3,5,9-triene	InChI=1S/C15H20/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h5-9,11H,10H2,1-4H3	200.320	C15H20	MOLSSUUBCUMURN-UHFFFAOYSA-N	2,2,7,7-Tetramethyltricyclo[6.2.1.0~1,6~]undeca-3,5,9-triene				hmdb	HMDB59829;	;pmid	24421258;	;formula	C15H20
chebi:131164				(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide		556.501	C26H26F6N4O3	AYOUDDAETNMCBW-GSHUGGBRSA-N	InChI=1S/C26H26F6N4O3/c1-36-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)34-22(24(36)39)35-23(38)17(12-14-26(30,31)32)16(21(33)37)11-13-25(27,28)29/h2-10,16-17,22H,11-14H2,1H3,(H2,33,37)(H,35,38)/t16-,17+,22+/m0/s1	CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)N)C3=CC=CC=C3		chebi:51569		lincs	LSM-42763;	;formula	C26H26F6N4O3
chebi:68599				alpha-Asp-Ile		L-alpha-Asp-L-Ile	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O	BSWHERGFUNMWGS-HAFWLYHUSA-N	L-alpha-aspartyl-L-isoleucine	C10H18N2O5	InChI=1S/C10H18N2O5/c1-3-5(2)8(10(16)17)12-9(15)6(11)4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t5-,6-,8-/m0/s1	Aspartyl-Isoleucine	246.26030		chebi:46761		hmdb	HMDB28756;	;reaxys	7209319;	;formula	C10H18N2O5;	;pmid	22770225
chebi:64978				gammaGluCys(IAN)Glu		InChI=1S/C23H27N5O8S/c24-9-18(13-10-26-15-4-2-1-3-12(13)15)37-11-17(27-19(29)7-5-14(25)22(33)34)21(32)28-16(23(35)36)6-8-20(30)31/h1-4,10,14,16-18,26H,5-8,11,25H2,(H,27,29)(H,28,32)(H,30,31)(H,33,34)(H,35,36)/t14-,16-,17-,18?/m0/s1	N[C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O	VIFUUCKOHMULOK-PNQBHLATSA-N	gamma-L-Glu-L-Cys-(IAN)-L-Glu	533.55400	L-gamma-glutamyl-S-[cyano(1H-indol-3-yl)methyl]-L-cysteinyl-L-glutamic acid	C23H27N5O8S		chebi:18379	chebi:47923		pmid	19567706;	;formula	C23H27N5O8S
chebi:31372				Cefodizime sodium		C20H18N6O7S4.2Na	Cefodizime sodium				cas	86329-79-5;	;kegg	D01863;	;formula	C20H18N6O7S4.2Na
chebi:37737		chebi:20626	chebi:2123	chebi:42834	chebi:12161		5-phospho-beta-D-ribosylamine		C5H12NO7P	N[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	SKCBPEVYGOQGJN-TXICZTDVSA-N	229.12508	InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1	5-Phospho-beta-D-ribosylamine	5-O-phosphono-beta-D-ribofuranosylamine		chebi:17284		kegg	C03090;	;knapsack	C00007377;	;formula	C5H12NO7P
chebi:69320				tsangin C		C24H30O9	COc1cc(cc(OC)c1OC)[C@H](OC(=O)c1cc(OC)c(OC)c(OC)c1)[C@H](C)C(C)=O	[(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl]3,4,5-trimethoxybenzoate	IGPMFSHAEMUEMC-LRTDBIEQSA-N	InChI=1S/C24H30O9/c1-13(14(2)25)21(15-9-17(27-3)22(31-7)18(10-15)28-4)33-24(26)16-11-19(29-5)23(32-8)20(12-16)30-6/h9-13,21H,1-8H3/t13-,21-/m1/s1	462.48960		chebi:27115		pmid	21846089;	;formula	C24H30O9
chebi:53041				dodecaprenyl diphosphate		C60H100O7P2	[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C	995.37930	InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)	WURMRKUXTPWSRM-UHFFFAOYSA-N	3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-yl trihydrogen diphosphate		chebi:37531		formula	C60H100O7P2
chebi:58722				N-acetylmuramate 6-phosphate		NMEMTQKUEVNSPV-MKFCKLDKSA-K	N-acetyl-D-muramate 6-phosphate	2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose 6-phosphate	C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(O)[C@@H]1NC(C)=O)C([O-])=O	370.22650	C11H17NO11P	2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-6-O-phosphonato-D-glucopyranose	InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-3/t4-,6-,7-,8-,9-,11?/m1/s1		chebi:63551	chebi:35757		formula	C11H17NO11P
chebi:73131				2,3-bis-O-phytanyl-sn-glycerol 1-phosphate		CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(O)(O)=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	(2S)-2,3-bis{[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propyl dihydrogen phosphate	733.13690	C43H89O6P	UKQGAMWGTOTQPC-ALOLAALWSA-N	InChI=1S/C43H89O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34H2,1-10H3,(H2,44,45,46)/t37-,38-,39-,40-,41-,42-,43+/m1/s1		chebi:37739		reaxys	2713872;	;formula	C43H89O6P;	;pmid	20869368	17275067
chebi:24640				uranyl hydrogenphosphate		366.00700	dioxido[phosphato(2-)-kappa(2)O,O']uranium	OP1(=O)O[U](=O)(=O)O1	dioxouranium(2+) hydrogenphosphate	InChI=1S/H3O4P.2O.U/c1-5(2,3)4;;;/h(H3,1,2,3,4);;;/q;;;+2/p-2	UO2HPO4	dioxidouranium(2+) hydrogenphosphate	HO6PU	QKRQKXFTLBQFGH-UHFFFAOYSA-L	hydrogen uranyl phosphate				cas	18433-48-2;	;um-bbd_compid	c0730;	;gmelin	154370	195994;	;formula	HO6PU
chebi:102498				LSM-13847		C25H29N3O3	419.517	C1CC1CN2[C@H]3CN4C(=O)C=CC=C4[C@@H]2[C@@H]([C@H]3CO)C(=O)N5CCC6=CC=CC=C6C5	InChI=1S/C25H29N3O3/c29-15-19-21-14-27-20(6-3-7-22(27)30)24(28(21)12-16-8-9-16)23(19)25(31)26-11-10-17-4-1-2-5-18(17)13-26/h1-7,16,19,21,23-24,29H,8-15H2/t19-,21-,23+,24+/m0/s1	MQRDGSKRUJYVOI-NAMDQGSHSA-N				lincs	LSM-13847;	;formula	C25H29N3O3
chebi:40171				(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-isobutyl-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid		C24H30N2O5S	[H]OC(=O)[C@@]1([H])C([H])([H])[C@](N(C(=O)c2c([H])c([H])c(c([H])c2[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])c1nc([H])c([H])s1)(C(=O)O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	458.57148	(2S,4S,5R)-1-[(4-tert-butylphenyl)carbonyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid	InChI=1S/C24H30N2O5S/c1-14(2)12-24(22(30)31)13-17(21(28)29)18(19-25-10-11-32-19)26(24)20(27)15-6-8-16(9-7-15)23(3,4)5/h6-11,14,17-18H,12-13H2,1-5H3,(H,28,29)(H,30,31)/t17-,18+,24-/m0/s1	SWYJAQWTBADJTB-RHGYRFJNSA-N	(2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID		chebi:35692	chebi:46794		pdbechem	698;	;formula	C24H30N2O5S
chebi:38959				diphenyl sulfide		186.27380	LTYMSROWYAPPGB-UHFFFAOYSA-N	Diphenyl thioether	C12H10S	InChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H	Phenylthiobenzene	S(c1ccccc1)c1ccccc1	1,1'-Thiobis(benzene)	1,1'-sulfanediyldibenzene	Phenyl sulfide	Diphenylmercaptan	Diphenylthiamethane	Diphenyl monosulfide	Diphenyl sulphide	(Phenylsulfanyl)benzene		chebi:35683		cas	139-66-2;	;beilstein	1907932;	;pmid	19274297	11408364;	;formula	C12H10S;	;reaxys	1907932
chebi:124473				(2R,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO	InChI=1S/C24H34N4O3/c1-17-13-28(18(2)16-29)24(30)21-12-20(26(3)4)6-7-22(21)31-23(17)15-27(5)14-19-8-10-25-11-9-19/h6-12,17-18,23,29H,13-16H2,1-5H3/t17-,18+,23+/m1/s1	VHHIAINGBKGYCV-STSQHVNTSA-N	426.553	C24H34N4O3		chebi:23665		lincs	LSM-35915;	;formula	C24H34N4O3
chebi:88093				6-deoxy-6-sulfo-D-gluconate(2-)		6-deoxy-D-gluconate 6-sulfonate	258.205	C6H10O9S	InChI=1S/C6H12O9S/c7-2(1-16(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/p-2/t2-,3-,4+,5-/m1/s1	6-deoxy-6-sulfo-D-gluconate	6-deoxy-6-sulfonato-D-gluconate	SBCIXDBITAKZCS-SQOUGZDYSA-L	C([C@@H]([C@H]([C@@H]([C@@H](CS([O-])(=O)=O)O)O)O)O)([O-])=O		chebi:33554	chebi:63551	chebi:35757		pmid	26195800;	;formula	C6H10O9S;	;metacyc	CPD-18482
chebi:68551				linaclotide		Linzess	C59H79N15O21S6	L-cysteinyl-L-cysteinyl-L-alpha-glutamyl-L-tyrosyl-L-cysteinyl-L-cysteinyl-L-asparaginyl-L-prolyl-L-alanyl-L-cysteinyl-L-threonylglycyl-L-cysteinyl-L-tyrosine cyclic (1->6),(2->10),(5->13)-tris(disulfide)	Cys Cys Glu Tyr Cys Cys Asn Pro Ala Cys Thr Gly Cys Tyr (disulfide bridge: 1-6; 2-10; 5-13)	KXGCNMMJRFDFNR-WDRJZQOASA-N	[H][C@]1(CSSC[C@]2([H])NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](N)C(=O)N3)NC2=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)NCC(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	1526.73600	InChI=1S/C59H79N15O21S6/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,81)(H,94,95)/t26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1		chebi:24533		wikipedia	Linaclotide;	;kegg	D09355;	;formula	C59H79N15O21S6;	;cas	851199-59-2;	;patent	WO2012021715	MX2012001660;	;pmid	21616041	22918691	22149576	22114756	22986440	22986437	20377786	22045908	19706070	22553939	20307554	22462039	21830967	22807692	20560145	21446888	22114754	20863829	21651347	21382586	21185863	21205879
chebi:92947				2-[[3-(3-oxo-1,2-benzothiazol-2-yl)phenyl]sulfonylamino]benzoic acid		InChI=1S/C20H14N2O5S2/c23-19-16-9-2-4-11-18(16)28-22(19)13-6-5-7-14(12-13)29(26,27)21-17-10-3-1-8-15(17)20(24)25/h1-12,21H,(H,24,25)	C1=CC=C2C(=C1)C(=O)N(S2)C3=CC(=CC=C3)S(=O)(=O)NC4=CC=CC=C4C(=O)O	C20H14N2O5S2	426.468	FEVKOYDOEFRIDM-UHFFFAOYSA-N		chebi:35358		lincs	LSM-3201;	;formula	C20H14N2O5S2
chebi:35863				monosodium aurothiomalate		InChI=1S/C4H6O4S.Au.Na/c5-3(6)1-2(9)4(7)8;;/h2,9H,1H2,(H,5,6)(H,7,8);;/q;2*+1/p-2	sodium [2-(sulfanyl-kappaS)butanedioato(2-)]aurate(1-)	C4H4AuNaO4S	LTEMOXGFFHXNNS-UHFFFAOYSA-L	[Na+].OC(=O)CC(S[Au])C([O-])=O	368.09448				gmelin	1211734;	;formula	C4H4AuNaO4S
chebi:71574				(8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-CoA		(8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-coenzyme A	C41H64N7O18P3S	VVLBCJHQULSXJN-QWOXCLFSSA-N	InChI=1S/C41H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1	(8Z,11Z,14Z,17Z)-3-oxoeicosatetraenoyl-CoA	1067.96900	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(8Z,11Z,14Z,14Z)-3-oxoicosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(8Z,11Z,14Z,17Z)-3-oxoeicosatetraenoyl-coenzyme A		chebi:15489	chebi:51006	chebi:33184		formula	C41H64N7O18P3S
chebi:111555				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		InChI=1S/C30H37N3O5S/c1-21-17-33(22(2)20-34)30(35)26-11-8-12-27(31-39(4,36)37)29(26)38-28(21)19-32(3)18-23-13-15-25(16-14-23)24-9-6-5-7-10-24/h5-16,21-22,28,31,34H,17-20H2,1-4H3/t21-,22-,28+/m0/s1	551.699	YVBCCXLDGZBBDC-RXYILKCJSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	C30H37N3O5S				lincs	LSM-22969;	;formula	C30H37N3O5S
chebi:78600		chebi:711		11-dehydrocorticosterone		FUFLCEKSBBHCMO-KJQYFISQSA-N	344.44460	Kendall's compound A	4-pregnen-21-ol- 3,11,20-trione	C21H28O4	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO	InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16+,19+,20-,21-/m0/s1	dehydrocorticosterone	11-oxo-11-deoxycorticosterone	11-dehydrocorticosterone	Delta(4)-pregnen-21-ol-3,11,20-trione	11-DHC	17-deoxycortisone	17-(1-keto-2-hydroxyethyl)-Delta(4)androsten-3,11-dione		chebi:47787	chebi:36885	chebi:47909		kegg	C05490;	;hmdb	HMDB04029;	;formula	C21H28O4;	;lipid_maps_instance	LMST02030192;	;cas	72-23-1;	;patent	US2778776;	;reaxys	3108660;	;pmid	11751610	8613810	17389675	8498539	8430442	23832962	4295227	1951719	17329828
chebi:89988				PC(P-16:0/22:5(4Z,7Z,10Z,13Z,16Z))		InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,27,29,33,35,38,41,45H,6-13,15,17-19,21,23,26,28,30-32,34,36-37,39-40,42-44H2,1-5H3/b16-14-,22-20-,25-24-,29-27-,35-33-,41-38-/t45-/m1/s1	1-(1-Enyl-palmitoyl)-2-docosapentaenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(38:5)	792.121	Lecithin	GPCho(16:0/22:5n6)	Phosphatidylcholine(16:0/22:5)	PC aa C38:5	(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(1Z)-hexadec-1-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(16:0/22:5w6)	Phosphatidylcholine(16:0/22:5w6)	GPCho(38:5)	PC(38:5)	C([C@@](CO/C=C\\CCCCCCCCCCCCCC)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(16:0/22:5w6)	1-(1-Enyl-palmitoyl)-2-osbondoyl-sn-glycero-3-phosphocholine	PC(16:0/22:5)	PC(16:0/22:5n6)	FAKYQMLQEAQOLK-LHZZQLRFSA-N	Phosphatidylcholine(16:0/22:5n6)	GPCho(16:0/22:5)	C46H82NO7P		chebi:36313		hmdb	HMDB11227;	;pmid	24023812;	;formula	C46H82NO7P
chebi:3168				Brassicasterol		OILXMJHPFNGGTO-ZAUYPBDWSA-N	398.665	Ergosta-5,22(E)-dien-3beta-ol	24(R)-Methylcholesta-5,22E-dien-3beta-ol	InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1	C28H46O	24-Methylcholesta-5,22-dien-3beta-ol	Brassicasterol	Ergosta-5,22-dien-3beta-ol	Brassicasterin	CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	5,22-Ergostadienol	(3beta,22E)-ergosta-5,22-dien-3-ol	5,22-Ergostadien-3beta-ol				wikipedia	Brassicasterol;	;kegg	C08813;	;hmdb	HMDB11181;	;formula	C28H46O;	;cas	474-67-9;	;pmid	15489546;	;knapsack	C00003646
chebi:101156				2-[(2R,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		YLLZUOSUTCBCJJ-NXXWWENFSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	450.526	InChI=1S/C22H27FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-9,12,15,18,20-21,25-26H,10-11,13-14H2,1H3,(H,24,27)/t15-,18-,20+,21+/m1/s1	C22H27FN2O5S				lincs	LSM-12525;	;formula	C22H27FN2O5S
chebi:100906				(2R,3S,4R)-1-[2-(dimethylamino)-1-oxoethyl]-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]-2-azetidinecarbonitrile		379.453	CN(C)CC(=O)N1[C@H]([C@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CC=CC=C3OC)CO	IQHJIJSRQPJLPZ-IPJJNNNSSA-N	InChI=1S/C22H25N3O3/c1-24(2)13-21(27)25-18(12-23)22(19(25)14-26)16-10-8-15(9-11-16)17-6-4-5-7-20(17)28-3/h4-11,18-19,22,26H,13-14H2,1-3H3/t18-,19-,22-/m0/s1	C22H25N3O3				lincs	LSM-12280;	;formula	C22H25N3O3
chebi:30588				silicon monoxide		LIVNPJMFVYWSIS-UHFFFAOYSA-N	OSi	[O+]#[Si-]	silicon monoxide	SiO	44.08490	silicon monooxide	oxidosilicon	InChI=1S/OSi/c1-2	silicon(II) oxide				cas	10097-28-6;	;gmelin	382;	;formula	OSi
chebi:74767		chebi:74516		Pro-Hyp		C10H16N2O4	L-prolyl-(4R)-4-hydroxy-L-proline	O[C@@H]1C[C@H](N(C1)C(=O)[C@@H]1CCCN1)C(O)=O	InChI=1S/C10H16N2O4/c13-6-4-8(10(15)16)12(5-6)9(14)7-2-1-3-11-7/h6-8,11,13H,1-5H2,(H,15,16)/t6-,7+,8+/m1/s1	L-Pro-L-Hyp	L-Prolyl-L-hydroxyproline	228.24500	ONPXCLZMBSJLSP-CSMHCCOUSA-N	Prolylhydroxyproline		chebi:46761		cas	18684-24-7;	;hmdb	HMDB06695;	;pmid	22382331	12636053;	;formula	C10H16N2O4;	;reaxys	21943
chebi:36192				2-hexenedioic acid		C6H8O4	InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)	HSBSUGYTMJWPAX-UHFFFAOYSA-N	[H]C(CCC(O)=O)=CC(O)=O	hex-2-enedioic acid	144.12532		chebi:25789		reaxys	1722916;	;formula	C6H8O4
chebi:99110				N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-benzodioxole-5-carboxamide		OHHWUSSTVAUIQP-WXVUKLJWSA-N	CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5)C(=O)N2C	509.552	C27H31N3O7	InChI=1S/C27H31N3O7/c1-3-10-28-25(31)13-18-6-7-20-24(37-18)14-34-21-9-5-17(12-19(21)27(33)30(20)2)29-26(32)16-4-8-22-23(11-16)36-15-35-22/h4-5,8-9,11-12,18,20,24H,3,6-7,10,13-15H2,1-2H3,(H,28,31)(H,29,32)/t18-,20-,24-/m0/s1				lincs	LSM-10489;	;formula	C27H31N3O7
chebi:126330				(6S,7R,8R)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C29H27N3O4/c1-36-24-6-2-4-21(14-24)8-7-20-9-11-23(12-10-20)29-25-17-31(18-28(35)32(25)26(29)19-33)27(34)15-22-5-3-13-30-16-22/h2-6,9-14,16,25-26,29,33H,15,17-19H2,1H3/t25-,26+,29-/m1/s1	COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5	CJSRFBOGAUFXII-UWPQIUOOSA-N	C29H27N3O4	481.543				lincs	LSM-37896;	;formula	C29H27N3O4
chebi:41101				5-hydroxyamino-3-methylpyrrolidine-2-carboxylic acid		InChI=1S/C6H12N2O3/c1-3-2-4(8-11)7-5(3)6(9)10/h3-5,7-8,11H,2H2,1H3,(H,9,10)/t3-,4-,5-/m1/s1	5-HYDROXYAMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID	160.17116	(3R,5R)-5-(hydroxyamino)-3-methyl-D-proline	PEFGUPQPFCDBPY-UOWFLXDJSA-N	C6H12N2O3	[H]ON([H])[C@@]1([H])N([H])[C@@]([H])(C(=O)O[H])[C@]([H])(C([H])([H])[H])C1([H])[H]		chebi:46701		pdbechem	BG5;	;formula	C6H12N2O3
chebi:108981				N-[[(cyclohexylamino)-sulfanylidenemethyl]amino]carbamic acid tert-butyl ester		InChI=1S/C12H23N3O2S/c1-12(2,3)17-11(16)15-14-10(18)13-9-7-5-4-6-8-9/h9H,4-8H2,1-3H3,(H,15,16)(H2,13,14,18)	ULNFIZHMSLIIMT-UHFFFAOYSA-N	273.396	CC(C)(C)OC(=O)NNC(=S)NC1CCCCC1	C12H23N3O2S		chebi:33308		lincs	LSM-20379;	;formula	C12H23N3O2S
chebi:30971				2H-azirine		41.05196	2H-azirene	2H-azirine	C1C=N1	InChI=1S/C2H3N/c1-2-3-1/h1H,2H2	NTJMGOWFGQXUDY-UHFFFAOYSA-N	C2H3N		chebi:47848		cas	157-16-4;	;beilstein	1633516;	;formula	C2H3N
chebi:4970				Falaconitine		InChI=1S/C34H47NO10/c1-8-35-15-32(16-39-2)22(36)13-24(43-6)34-19-14-33(38)23(42-5)12-18(26(29(34)35)27(44-7)28(32)34)25(19)30(33)45-31(37)17-9-10-20(40-3)21(11-17)41-4/h9-12,19,22-30,36,38H,8,13-16H2,1-7H3/t19-,22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34+/m1/s1	C34H47NO10	Falaconitine	629.739	AWCSAXLOUNZFKK-TUCMIPCLSA-N	CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccc(OC)c(OC)c5)[C@@H]1C4=C[C@@H]3OC)[C@H](C[C@H]2O)OC		chebi:25238		cas	62926-57-2;	;kegg	C08683;	;knapsack	C00001639;	;formula	C34H47NO10
chebi:120905				2,6-dimethyl-4-thiophen-2-ylsulfonylmorpholine		261.364	InChI=1S/C10H15NO3S2/c1-8-6-11(7-9(2)14-8)16(12,13)10-4-3-5-15-10/h3-5,8-9H,6-7H2,1-2H3	FNFUHIIRUAOWNA-UHFFFAOYSA-N	CC1CN(CC(O1)C)S(=O)(=O)C2=CC=CS2	C10H15NO3S2				lincs	LSM-32348;	;formula	C10H15NO3S2
chebi:30549				germanium(2+)		germanium(2+) ion	IMJFOQOIQKIVNJ-UHFFFAOYSA-N	Ge	[Ge++]	72.61000	InChI=1S/Ge/q+2	Ge(2+)	germanium(II) cation	germanium(2+)				gmelin	30724;	;formula	Ge
chebi:84180				10-HPO(6,8,12)TrE		CCCCC\\C=C/CC(OO)\\C=C\\C=C/CCCCC(O)=O	(6Z,8E,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoic acid	(6Z,8E,12Z)-10-hydroperoxyoctadecatrienoic acid	310.42840	NBHLHVQEXIPLAI-XCHAJGETSA-N	C18H30O4	InChI=1S/C18H30O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h6,8-9,11-12,15,17,21H,2-5,7,10,13-14,16H2,1H3,(H,19,20)/b9-6-,11-8-,15-12+	(6Z,8E,12Z)-10-HPOTrE		chebi:64009	chebi:26208	chebi:15904		formula	C18H30O4
chebi:44954				N(2)-[(benzyloxy)carbonyl]-N(1)-((3R)-1-\{N-[(benzyloxy)carbonyl]-L-leucyl\}-4-oxopyrrolidin-3-yl)-L-leucinamide		C32H42N4O7	GXENQLUSOCKXDN-GMQQYTKMSA-N	[H]N(C(=O)OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H])[C@]([H])(C(=O)N([H])[C@@]1([H])C(=O)C([H])([H])N(C(=O)[C@@]([H])(N([H])C(=O)OC([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	N~2~-[(benzyloxy)carbonyl]-N-[(3R)-1-{N-[(benzyloxy)carbonyl]-L-leucyl}-4-oxopyrrolidin-3-yl]-L-leucinamide	InChI=1S/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27+/m0/s1	594.69864				pdbechem	PCM;	;formula	C32H42N4O7
chebi:77860				3-cyano-L-alanine zwitterion		BXRLWGXPSRYJDZ-VKHMYHEASA-N	(2S)-2-ammonio-3-cyanopropanoate	3-cyano-L-alanine	(2S)-2-azaniumyl-3-cyanopropanoate	C4H6N2O2	InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1	[NH3+][C@@H](CC#N)C([O-])=O	114.10260		chebi:59869		formula	C4H6N2O2
chebi:5263				galangin 3,5,7-trimethyl ether		3,5,7-trimethoxy-2-phenylchromen-4-one	CBTHKWVPSIGKMI-UHFFFAOYSA-N	Galangin 3,5,7-trimethyl ether	3,5,7-trimethoxy-2-phenyl-4H-1-benzopyran-4-one	COc1cc(OC)c2c(c1)oc(-c1ccccc1)c(OC)c2=O	InChI=1S/C18H16O5/c1-20-12-9-13(21-2)15-14(10-12)23-17(18(22-3)16(15)19)11-7-5-4-6-8-11/h4-10H,1-3H3	312.31660	C18H16O5	3,5,7-trimethoxyflavone		chebi:27124		kegg	C10045;	;formula	C18H16O5;	;lipid_maps_instance	LMPK12111652;	;cas	26964-29-4;	;reaxys	313189;	;knapsack	C00001042
chebi:3916				Crinasiatine		Oc1ccc(CC2COc3cc4c5ccccc5[nH]c(=O)c4cc3O2)cc1	C22H17NO4	XFYYJHYSDXQMAE-UHFFFAOYSA-N	359.376	Crinasiatine	InChI=1S/C22H17NO4/c24-14-7-5-13(6-8-14)9-15-12-26-20-10-17-16-3-1-2-4-19(16)23-22(25)18(17)11-21(20)27-15/h1-8,10-11,15,24H,9,12H2,(H,23,25)				cas	97682-69-4;	;kegg	C10584;	;knapsack	C00002329;	;formula	C22H17NO4
chebi:120318				4-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]benzamide		425.457	InChI=1S/C22H24FN5O3/c23-16-6-4-15(5-7-16)22(30)25-19-9-8-17(31-21(19)14-29)10-12-28-13-20(26-27-28)18-3-1-2-11-24-18/h1-7,11,13,17,19,21,29H,8-10,12,14H2,(H,25,30)/t17-,19-,21+/m1/s1	C22H24FN5O3	C1C[C@H]([C@@H](O[C@H]1CCN2C=C(N=N2)C3=CC=CC=N3)CO)NC(=O)C4=CC=C(C=C4)F	JEWVOUSHTDFCPR-QFUCXCTJSA-N				lincs	LSM-31761;	;formula	C22H24FN5O3
chebi:28051		chebi:9952	chebi:27281		veratridine		Veratrine	veratridin	673.79028	Veratridine	C36H51NO11	[H][C@@]12CC[C@H](C)CN1C[C@@]1([H])[C@]3(O)C[C@]45O[C@]6(O)[C@H](CC[C@@]4(C)[C@]6([H])CC[C@@]5([H])[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O)OC(=O)c1ccc(OC)c(OC)c1	FVECELJHCSPHKY-YFUMOZOISA-N	InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36-/m0/s1	4beta,12,14,16beta,17,20-hexahydroxy-4alpha,9-epoxycevan-3beta-yl 3,4-dimethoxybenzoate				beilstein	78875;	;cas	71-62-5;	;kegg	C06544;	;knapsack	C00029202;	;formula	C36H51NO11
chebi:30119				hexachloroplatinate(2-)		InChI=1S/6ClH.Pt/h6*1H;/q;;;;;;+4/p-6	hexachloridoplatinate(2-)	hexachloridoplatinate(IV)	[PtCl6](2-)	Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl	hexachloroplatinate(2-)	GBFHNZZOZWQQPA-UHFFFAOYSA-H	Cl6Pt	407.79420				gmelin	26710;	;molbase	785;	;formula	Cl6Pt
chebi:49786		chebi:49785	chebi:25517		nickel(2+)		nickelous ion	58.69340	Ni(2+)	nickel(2+)	Ni2+	[Ni++]	VEQPNABPJHWNSG-UHFFFAOYSA-N	Nickel, ion (Ni2+)	Ni	nickel(2+) ion	NICKEL (II) ION	nickel(II) cation	InChI=1S/Ni/q+2		chebi:25516		cas	14701-22-5;	;pdbechem	NI;	;gmelin	6859;	;pmid	20456924;	;formula	58.69340	Ni
chebi:113910				N-[[(4R,5S)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide		InChI=1S/C27H40N2O6S/c1-19-16-29(20(2)18-30)36(32,33)26-10-9-23(21-7-5-4-6-8-21)15-24(26)35-25(19)17-28(3)27(31)22-11-13-34-14-12-22/h7,9-10,15,19-20,22,25,30H,4-6,8,11-14,16-18H2,1-3H3/t19-,20+,25-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	C27H40N2O6S	QGQQAQHDJARTFG-OHUGHZGNSA-N	520.683		chebi:35618		lincs	LSM-25342;	;formula	C27H40N2O6S
chebi:74792				Pro-Lys		L-Pro-L-Lys	RVQDZELMXZRSSI-IUCAKERBSA-N	L-prolyl-L-lysine	NCCCC[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O	Prolyl-Lysine	PK	InChI=1S/C11H21N3O3/c12-6-2-1-4-9(11(16)17)14-10(15)8-5-3-7-13-8/h8-9,13H,1-7,12H2,(H,14,15)(H,16,17)/t8-,9-/m0/s1	243.30270	C11H21N3O3	prolyllysine		chebi:46761		hmdb	HMDB29022;	;reaxys	6865854;	;formula	C11H21N3O3
chebi:47949				beta-D-fructuronic acid		beta-D-fructofuranuronic acid	InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6-/m1/s1	OC[C@@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	194.13940	C6H10O7	alpha-D-lyxo-hex-5-ulofuranosonic acid	PTCIWUZVDIQTOW-SHPLCBCASA-N		chebi:4126		beilstein	7166677;	;formula	C6H10O7
chebi:96621				3-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		571.687	C29H37N3O7S	InChI=1S/C29H37N3O7S/c1-19-15-32(20(2)17-33)40(35,36)28-12-9-22(21-7-5-4-6-8-21)13-26(28)39-27(19)16-31(3)29(34)30-23-10-11-24-25(14-23)38-18-37-24/h7,9-14,19-20,27,33H,4-6,8,15-18H2,1-3H3,(H,30,34)/t19-,20-,27+/m0/s1	ZBKDHRFNQBVZSS-OWOAZTCBSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO				lincs	LSM-8000;	;formula	C29H37N3O7S
chebi:104527				1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		FHXMSJACTAYBFY-ZYLNGJIFSA-N	InChI=1S/C27H39N5O4/c1-6-12-29-27(34)30-21-10-11-24-23(14-21)26(33)31(4)17-25(35-5)19(2)15-32(20(3)18-36-24)16-22-9-7-8-13-28-22/h7-11,13-14,19-20,25H,6,12,15-18H2,1-5H3,(H2,29,30,34)/t19-,20-,25+/m0/s1	C27H39N5O4	497.631	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C		chebi:24995		lincs	LSM-15891;	;formula	C27H39N5O4
chebi:79616				Androst-5-ene-3beta,17beta,19-triol		InChI=1S/C19H30O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h2,13-17,20-22H,3-11H2,1H3/t13-,14-,15-,16-,17-,18-,19+/m0/s1	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34CO)[C@@H]1CC[C@@H]2O	KPTQFNUKAKVGSS-ACJJDMNUSA-N	C19H30O3	306.43970				kegg	C15097;	;formula	C19H30O3
chebi:65269				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		Fuca1-2Galb1-3GlcNAcb1-2Mana1-6(Fuca1-2Galb1-3GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	BJGRWHUEHBUNMV-DXDVLYSCSA-N	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	1933.77080	6-deoxy-alpha-L-galactosyl-(1->2)-beta-D-galactosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->2)-alpha-D-mannosyl-(1->3)-[6-deoxy-alpha-L-galactosyl-(1->2)-beta-D-galactosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucose	C74H124N4O54	Fucalpha1-2Galbeta1-3GlcNAcbeta1-2Manalpha1-3(Fucalpha1-2Galbeta1-3GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	InChI=1S/C74H124N4O54/c1-16-35(91)46(102)52(108)68(113-16)131-62-50(106)39(95)23(8-80)119-72(62)126-57-33(77-20(5)89)66(116-26(11-83)41(57)97)129-60-48(104)37(93)22(7-79)118-71(60)112-15-30-43(99)59(54(110)70(123-30)125-56-29(14-86)122-65(32(45(56)101)76-19(4)88)124-55-28(13-85)115-64(111)31(44(55)100)75-18(3)87)128-74-61(49(105)38(94)25(10-82)121-74)130-67-34(78-21(6)90)58(42(98)27(12-84)117-67)127-73-63(51(107)40(96)24(9-81)120-73)132-69-53(109)47(103)36(92)17(2)114-69/h16-17,22-74,79-86,91-111H,7-15H2,1-6H3,(H,75,87)(H,76,88)(H,77,89)(H,78,90)/t16-,17-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59-,60-,61-,62+,63+,64+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+/m0/s1	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O				pmid	19443021	25568069;	;formula	C74H124N4O54
chebi:37932				phenothiazine		C12H9NS	Phenothiazin	phenothiazine				formula	C12H9NS
chebi:71334				beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-beta-D-GlcpNAc		InChI=1S/C67H111N5O49/c1-16(80)68-31-21(85)6-67(66(103)104,121-54(31)36(87)22(86)7-73)106-15-30-40(91)46(97)49(100)62(114-30)116-52-27(12-78)112-61(35(45(52)96)72-20(5)84)119-56-47(98)38(89)24(9-75)109-64(56)105-14-29-41(92)55(118-65-57(48(99)39(90)25(10-76)110-65)120-59-33(70-18(3)82)42(93)37(88)23(8-74)108-59)50(101)63(113-29)117-53-28(13-79)111-60(34(44(53)95)71-19(4)83)115-51-26(11-77)107-58(102)32(43(51)94)69-17(2)81/h21-65,73-79,85-102H,6-15H2,1-5H3,(H,68,80)(H,69,81)(H,70,82)(H,71,83)(H,72,84)(H,103,104)/t21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41+,42+,43+,44+,45+,46-,47-,48-,49+,50-,51+,52+,53+,54+,55-,56-,57-,58+,59-,60-,61-,62-,63-,64-,65+,67+/m0/s1	OHLOMGHLHQYWIQ-ZESRDZFBSA-N	Neu5Aca2-6Galb1-4GlcNAcb1-2Mana1-6(GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	C67H111N5O49	N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl--(1->4)-N-acetyl-beta-D-glucosamine	beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	GlcNAcbeta1-2Manalpha1-3(Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	1770.60230				pmid	19443021	25568069;	;formula	C67H111N5O49
chebi:74599				Ins-1-P-Cer-D		IPC-D	C12H22NO13PR2	O[C@H]([*])[C@@H](O)[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C(O)[*]	inositol-P-ceramide D		chebi:60245		formula	C12H22NO13PR2
chebi:18408		chebi:23340	chebi:3797	chebi:13739		cobamamide		Dibencozide	cobamamidum	Cobamamide	5'-deoxyadenosylcobalamin	(5,6-Dimethylbenzimidazolyl)cobamide coenzyme	5'-Deoxy-5'-adenosyl-5,6-dimethylbenzimidazolylcobamide	InChI=1S/C62H90N13O14P.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1	(5,6-dimethylbenzimidazolyl)cobamide coenzyme	adenosylcobalamin	5'-deoxyadenosyl-5,6-dimethylbenzimidazolylcobamide	5,6-Dimethylbenzimidazolyl-Co-5'-deoxy-5'-adenosylcobamide	alpha-(5,6-Dimethylbenzimidazolyl)cobamide coenzyme	Vitamin B12 coenzyme	5'-Deoxy-5'-adenosylcobalamin	5,6-Dimethylbenzimidazolyl-5-deoxyadenosyl-cobamide	5'-Deoxy-5'-adenosyl vitamin B12	coenzyme B-12	Adenosylcobalamin	Coenzyme B12	DBC coenzyme	Calomide	Cobalamin coenzyme	Funacomide	cobamide coenzyme	cobamamida	Deoxyadenosylcobalamin	DMBC coenzyme	C72H100CoN18O17P	cobamamide	cobamamid	AdoCbl	ZIHHMGTYZOSFRC-OUCXYWSSSA-L	Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-(5'-deoxy-5'-adenosyl)cobamide	adenosylcob(III)alamin	1579.58180	5'-deoxyadenosyl vitamin B12	Adenosylcob(III)alamin	Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-adenosylcobamide	[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C[C@H]7O[C@H]([C@H](O)[C@@H]7O)n7cnc8c(N)ncnc78)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O		chebi:23334	chebi:33913		wikipedia	Cobamamide;	;cas	13870-90-1;	;pdbechem	B1Z;	;kegg	C00194;	;hmdb	HMDB02086;	;formula	C72H100CoN18O17P;	;gmelin	439994;	;beilstein	4122932;	;reaxys	4122932;	;pmid	12093296	11792214	17011224;	;metacyc	ADENOSYLCOBALAMIN
chebi:10137				[6]-Paradol		3-Decanone, 1-(4-hydroxy-3-methoxyphenyl)-	278.387	InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3	CZNLTCTYLMYLHL-UHFFFAOYSA-N	C17H26O3	CCCCCCCC(=O)CCc1ccc(O)c(OC)c1	[6]-Paradol		chebi:25235	chebi:17087		cas	27113-22-0;	;lincs	LSM-4743;	;kegg	C10482;	;knapsack	C00002764;	;formula	C17H26O3
chebi:3886				Coronarian		VDUXCWJUZIOGJA-JPXBYFMYSA-N	C12H18N2O12	382.278	O[C@H]1O[C@H](COC(=O)CC[N+]([O-])=O)[C@@H](O)[C@H](O)[C@H]1OC(=O)CC[N+]([O-])=O	Coronarian	alpha-D-Glucopyranose, 2,6-bis(3-nitropropanoate)	InChI=1S/C12H18N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(12(19)25-6)26-8(16)2-4-14(22)23/h6,9-12,17-19H,1-5H2/t6-,9-,10+,11-,12+/m1/s1				cas	63505-68-0;	;kegg	C08474;	;knapsack	C00001532;	;formula	C12H18N2O12
chebi:125752				1-cyclohexyl-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C32H46N4O5	VLYSFBPSHIXFSY-JWUQWVJQSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO	InChI=1S/C32H46N4O5/c1-22-18-36(23(2)21-37)31(38)17-25-16-27(34-32(39)33-26-8-6-5-7-9-26)12-15-29(25)41-30(22)20-35(3)19-24-10-13-28(40-4)14-11-24/h10-16,22-23,26,30,37H,5-9,17-21H2,1-4H3,(H2,33,34,39)/t22-,23-,30+/m1/s1	566.733				lincs	LSM-37321;	;formula	C32H46N4O5
chebi:62292				[2)-beta-QuiN4Fm-(1->4)-alpha-GalNAcAN-(1->4)-alpha-GalNAcAN-(1->3)-beta-QuiNAc-(1->]n		[->2)-4,6-dideoxy-4-formamido-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucosyl-(1->]n	(oag)1	[2)-4,6-dideoxy-4-formamido-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucosyl-(1->]n	[2)-beta-D-4,6-dideoxy-4-formamido-D-glucose-(1->4)-alpha-D-2-acetamido-2-deoxy-D-galacturonamide-(1->4)-alpha-D-2-acetamido-2-deoxy-D-galacturonamide-(1->3)-beta-D-2-acetamido-2,6-dideoxy-D-glucose-(1->]n	[2)-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->]n	Qui4NFm-GalNAcAN-GalNAcAN-QuiNAc	[->2)beta-QuiN4Fm-(1->4)-alpha-GalNAcAN-(1->4)-alpha-GalNAcAN-(1->3)-beta-QuiNAc-(1->]n	[->2)-4,6-dideoxy-4-formamido-beta-D-glucose-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamide-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamide-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucose-(1->]n	[2)-4,6-dideoxy-4-formamido-beta-D-glucose-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamide-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamide-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucose-(1->]n	(C31H48N6O18)n				pmid	23844703	24351753	21466282	17395723;	;formula	(C31H48N6O18)n
chebi:112491				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylmethanesulfonamide		C17H31N5O5S	KPZGSTQZFNZEDR-IIAWOOMASA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	417.525	InChI=1S/C17H31N5O5S/c1-13-9-21(14(2)11-23)17(24)6-5-7-22-15(8-18-19-22)12-27-16(13)10-20(3)28(4,25)26/h8,13-14,16,23H,5-7,9-12H2,1-4H3/t13-,14-,16-/m1/s1		chebi:24995		lincs	LSM-23903;	;formula	C17H31N5O5S
chebi:63233				beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->6)]-alpha-D-GalpNAc		Galbeta1-3(Neu5Acalpha2-6)GalNAcalpha	Neu5Aca2-6(Galb1-3)GalNAca	InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-17(36)20(14(22(39)43-12)27-8(2)31)45-23-19(38)18(37)16(35)11(5-29)44-23/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17-,18-,19+,20+,21+,22-,23-,25+/m0/s1	alpha-N-acetylneuraminosyl-(2->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-alpha-D-galactosamine	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	Neu5Acalpha2-6(Galbeta1-3)GalNAcalpha	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactopyranose	alpha-Neu5Ac-(2->6)-[beta-D-Gal-(1->3)]-alpha-D-GalNAc	C25H42N2O19	674.60300	N-acetyl-alpha-neuraminosyl-(2->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-alpha-D-galactosamine	beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-alpha-D-galactosamine	WGMXQFVVADPLGR-KAISWPRVSA-N	beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-alpha-D-GalNAc	Galbeta1->3(Neu5Acalpha2->6)GalNAcalpha	alpha-Neup5Ac-(2->6)-[beta-D-Galp-(1->3)]-alpha-D-GalpNAc				reaxys	20005454;	;formula	C25H42N2O19;	;pmid	1609521	19695255	19443021	25568069
chebi:104042				1-[4-[2-hydroxy-3-[2-phenylethyl-(phenylmethyl)amino]propoxy]phenyl]-1-propanone		CCC(=O)C1=CC=C(C=C1)OCC(CN(CCC2=CC=CC=C2)CC3=CC=CC=C3)O	417.541	RQDZLDRYAKHKPP-UHFFFAOYSA-N	C27H31NO3	InChI=1S/C27H31NO3/c1-2-27(30)24-13-15-26(16-14-24)31-21-25(29)20-28(19-23-11-7-4-8-12-23)18-17-22-9-5-3-6-10-22/h3-16,25,29H,2,17-21H2,1H3		chebi:76224		lincs	LSM-15400;	;formula	C27H31NO3
chebi:81610				1-Methoxypyrene		C17H12O	232.27660	CPPFVJLHDNOVTN-UHFFFAOYSA-N	COc1ccc2ccc3cccc4ccc1c2c34	InChI=1S/C17H12O/c1-18-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12/h2-10H,1H3				cas	34246-96-3;	;kegg	C18259;	;formula	C17H12O
chebi:25876				pentadienoic acid		C5H6O2	pentadienoic acid	butadiene-1-carboxylic acids	butadiene-1-carboxylic acid		chebi:26208	chebi:26666		formula	C5H6O2
chebi:119325				LSM-30774		593.711	InChI=1S/C32H36FN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(27-11-7-8-12-28(27)35(31)4)26-10-6-5-9-23(26)20-41-29(21)18-34(3)42(39,40)25-15-13-24(33)14-16-25/h5-16,21-22,29,37H,17-20H2,1-4H3/t21-,22-,29-/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N2C)[C@@H](C)CO	C32H36FN3O5S	VCVIZFGCRJKFPD-SYZUXVNWSA-N		chebi:46867		lincs	LSM-30774;	;formula	C32H36FN3O5S
chebi:55543				(R)-2-hydroxyadipate(2-)		OTTXIFWBPRRYOG-SCSAIBSYSA-L	(2R)-2-hydroxyhexanedioate	O[C@H](CCCC([O-])=O)C([O-])=O	160.12470	C6H8O5	InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2/t4-/m1/s1		chebi:28965		formula	C6H8O5
chebi:126097				4-[4-[(6R,7S,8R)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile		InChI=1S/C20H19N3O2/c21-9-13-1-3-14(4-2-13)15-5-7-16(8-6-15)20-17-10-22-11-19(25)23(17)18(20)12-24/h1-8,17-18,20,22,24H,10-12H2/t17-,18-,20-/m0/s1	OUKAGPBTRJAGIF-BJLQDIEVSA-N	C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N	333.385	C20H19N3O2		chebi:18379		lincs	LSM-37664;	;formula	C20H19N3O2
chebi:109260				N-(3,3,5-trimethylcyclohexyl)-1H-1,2,4-triazole-5-carboxamide		236.314	FZDGDQZXMLTTGG-UHFFFAOYSA-N	C12H20N4O	CC1CC(CC(C1)(C)C)NC(=O)C2=NC=NN2	InChI=1S/C12H20N4O/c1-8-4-9(6-12(2,3)5-8)15-11(17)10-13-7-14-16-10/h7-9H,4-6H2,1-3H3,(H,15,17)(H,13,14,16)				lincs	LSM-20657;	;formula	C12H20N4O
chebi:78889				beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp-O[CH2]2NH2		NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-O[CH2]2NH2	C20H37NO16	InChI=1S/C20H37NO16/c21-1-2-32-19-16(13(29)10(26)7(4-23)34-19)37-20-17(14(30)11(27)8(5-24)35-20)36-18-15(31)12(28)9(25)6(3-22)33-18/h6-20,22-31H,1-5,21H2/t6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+/m1/s1	547.50490	BWBSAHNMKJGTFW-ANYXEJIESA-N	2-aminoethyl beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranoside				pmid	24601638;	;formula	C20H37NO16
chebi:98388				N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-methylbenzenesulfonamide		CC1=CC=CC=C1S(=O)(=O)NCC[C@@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3C	InChI=1S/C22H30N2O6S2/c1-16-7-3-5-9-21(16)31(26,27)23-14-13-18-11-12-19(20(15-25)30-18)24-32(28,29)22-10-6-4-8-17(22)2/h3-10,18-20,23-25H,11-15H2,1-2H3/t18-,19+,20+/m0/s1	C22H30N2O6S2	482.616	NMMAJMJUDCVZMW-XUVXKRRUSA-N				lincs	LSM-9767;	;formula	C22H30N2O6S2
chebi:100175				2-[(1S,3R,4aS,9aR)-6-[[(4-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		InChI=1S/C23H26FN3O5/c1-27(2)21(29)11-16-10-18-17-9-15(7-8-19(17)32-22(18)20(12-28)31-16)26-23(30)25-14-5-3-13(24)4-6-14/h3-9,16,18,20,22,28H,10-12H2,1-2H3,(H2,25,26,30)/t16-,18+,20+,22-/m1/s1	443.469	CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)F	C23H26FN3O5	HTNOASUNFPMBNX-DCZASFAJSA-N				lincs	LSM-11552;	;formula	C23H26FN3O5
chebi:105754				2-(benzenesulfonamido)-N-[(2-methoxyphenyl)methyl]propanamide		VXPWJDQRTSEQBX-UHFFFAOYSA-N	CC(C(=O)NCC1=CC=CC=C1OC)NS(=O)(=O)C2=CC=CC=C2	C17H20N2O4S	InChI=1S/C17H20N2O4S/c1-13(19-24(21,22)15-9-4-3-5-10-15)17(20)18-12-14-8-6-7-11-16(14)23-2/h3-11,13,19H,12H2,1-2H3,(H,18,20)	348.418		chebi:22475		lincs	LSM-17116;	;formula	C17H20N2O4S
chebi:23051				castasterone		VYUIKSFYFRVQLF-YLNAYWRASA-N	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C	464.67772	(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-5alpha-campestan-6-one	(2alpha,3alpha,5alpha,22R,23R,24S)-2,3,22,23-tetrahydroxyergostan-6-one	C28H48O5	InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1		chebi:36883	chebi:36835		beilstein	3657132;	;kegg	C15794;	;formula	C28H48O5;	;lipid_maps_instance	LMST01030129;	;cas	80736-41-0;	;knapsack	C00000181
chebi:86955				Vanillin a G b CA		636.220676592	InChI=1S/C34H36O12/c1-21(36)42-15-7-8-24-9-12-28(30(16-24)39-4)45-33(20-43-22(2)37)34(46-29-13-10-25(19-35)17-31(29)40-5)26-11-14-27(44-23(3)38)32(18-26)41-6/h7-14,16-19,33-34H,15,20H2,1-6H3/b8-7+	CC(=O)OC/C=C/C=1C=CC(=C(C1)OC)OC(COC(C)=O)C(C=2C=CC(=C(C2)OC)OC(C)=O)OC=3C=CC(=CC3OC)C=O	ZDGJHXZZTIOYLJ-BQYQJAHWSA-N	C34H36O12		chebi:36054		formula	C34H36O12
chebi:78970				ascr#32		C24H46O6	InChI=1S/C24H46O6/c1-19(29-24-22(26)18-21(25)20(2)30-24)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-23(27)28/h19-22,24-26H,3-18H2,1-2H3,(H,27,28)/t19-,20+,21-,22-,24-/m1/s1	C[C@H](CCCCCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	430.61840	(17R)-17-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]octadecanoic acid	17R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-octadecanoic acid	SRGDNDRZLIZKNJ-AQKHVRLOSA-N		chebi:25384		smid	ascr%2332%0D;	;cas	1355681-79-6;	;pmid	22239548;	;formula	C24H46O6;	;reaxys	22233469
chebi:64516				phosphatidylcholine 34:2		PC(34:2)	757.562134	PC 34:2	phosphatidylcholine(34:2)	C42H80NO8P	GPCho(34:2)	[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O		chebi:57643		pmid	19347970;	;formula	C42H80NO8P
chebi:92587				4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-[2-[methyl-(phenylmethyl)amino]ethyl]benzamide		CN(CCNC(=O)C1=CC=C(C=C1)CNS(=O)(=O)C2=CC=C(C=C2)OC)CC3=CC=CC=C3	C25H29N3O4S	InChI=1S/C25H29N3O4S/c1-28(19-21-6-4-3-5-7-21)17-16-26-25(29)22-10-8-20(9-11-22)18-27-33(30,31)24-14-12-23(32-2)13-15-24/h3-15,27H,16-19H2,1-2H3,(H,26,29)	XAYUBJJWLVNUMR-UHFFFAOYSA-N	467.582		chebi:35358		lincs	LSM-2734;	;formula	C25H29N3O4S
chebi:109875				(2S)-2-[(4R,5R)-8-bromo-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		YUIZGYZJTZMJNG-XFQAVAEZSA-N	C22H28BrFN2O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)CC3=CC=CC=C3F)[C@@H](C)CO	InChI=1S/C22H28BrFN2O4S/c1-15-11-26(16(2)14-27)31(28,29)22-9-8-18(23)10-20(22)30-21(15)13-25(3)12-17-6-4-5-7-19(17)24/h4-10,15-16,21,27H,11-14H2,1-3H3/t15-,16+,21+/m1/s1	515.438				lincs	LSM-21303;	;formula	C22H28BrFN2O4S
chebi:95142				2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-1-oxoethyl]amino]-N-cyclopentylpropanamide		CC(C(=O)NC1CCCC1)N(C2CCCCC2)C(=O)CN3N=C(N=N3)C4=CC(=C(C=C4)OC)OC	InChI=1S/C25H36N6O4/c1-17(25(33)26-19-9-7-8-10-19)31(20-11-5-4-6-12-20)23(32)16-30-28-24(27-29-30)18-13-14-21(34-2)22(15-18)35-3/h13-15,17,19-20H,4-12,16H2,1-3H3,(H,26,33)	LWEYITSKHCPNSX-UHFFFAOYSA-N	C25H36N6O4	484.592				lincs	LSM-6413;	;formula	C25H36N6O4
chebi:68583				6-aminonicotinic acid		138.12400	Nc1ccc(cn1)C(O)=O	C6H6N2O2	6-aminopyridine-3-carboxylic acid	ZCIFWRHIEBXBOY-UHFFFAOYSA-N	InChI=1S/C6H6N2O2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H2,7,8)(H,9,10)		chebi:73130		cas	3167-49-5;	;pmid	22770225;	;formula	C6H6N2O2;	;reaxys	115992
chebi:31073				2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline		336.282	NBQX	InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22)	UQNAFPHGVPVTAL-UHFFFAOYSA-N	2,3-Dioxo-6-nitro-7-sulfamoylbenzo[f]quinoxaline	C12H8N4O6S	NS(=O)(=O)c1cccc2c1c(cc1[nH]c(=O)c(=O)[nH]c21)[N+]([O-])=O				cas	118876-58-7;	;lincs	LSM-3054;	;kegg	C13667;	;formula	C12H8N4O6S
chebi:35766				glycerophosphoserine		Glycerophosphoserine	glycerophosphoserines		chebi:37739		formula	
chebi:106911				1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		584.748	C32H48N4O6	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC	InChI=1S/C32H48N4O6/c1-22-19-36(23(2)21-37)31(38)28-18-26(34(4)5)13-16-29(28)42-24(3)10-8-9-17-41-30(22)20-35(6)32(39)33-25-11-14-27(40-7)15-12-25/h11-16,18,22-24,30,37H,8-10,17,19-21H2,1-7H3,(H,33,39)/t22-,23+,24-,30-/m0/s1	IYJPIDGCXVWPNR-PUMORYBASA-N		chebi:24995		lincs	LSM-18265;	;formula	C32H48N4O6
chebi:103383				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		InChI=1S/C32H49N3O6S/c1-7-17-34(6)21-31-24(3)20-35(25(4)22-36)32(37)29-19-27(33-42(38,39)28-14-11-23(2)12-15-28)13-16-30(29)41-26(5)10-8-9-18-40-31/h11-16,19,24-26,31,33,36H,7-10,17-18,20-22H2,1-6H3/t24-,25-,26-,31+/m0/s1	YZTWEKNKNNRJIX-WJQRCLFPSA-N	603.815	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H](CCCCO1)C)[C@@H](C)CO)C	C32H49N3O6S		chebi:24995		lincs	LSM-14727;	;formula	C32H49N3O6S
chebi:71829				phosphatidylethanolamine O-30:4 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	641.8589	PE O-30:4	C35H64NO7P	phosphatidylethanolamine(O-30:4)	PE(O-30:4)		chebi:68488		formula	C35H64NO7P
chebi:78229				1,2-dioctanoyl-sn-glycero-3-phosphate(2-)		1,2-dicapryloyl-sn-glycero-3-phosphate(2-)	CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC	(2R)-2,3-bis(octanoyloxy)propyl phosphate	1,2-dioctanoyl-sn-glycero-3-phosphate	InChI=1S/C19H37O8P/c1-3-5-7-9-11-13-18(20)25-15-17(16-26-28(22,23)24)27-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H2,22,23,24)/p-2/t17-/m1/s1	422.45130	C19H35O8P	XYSBQYUENLDGMI-QGZVFWFLSA-L		chebi:58608		formula	C19H35O8P
chebi:30524				octacyanotungstate(4-)		391.97952	octacyanidotungstate(4-)	N#C[W-4](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N	octacyanidotungstate(IV)	InChI=1S/8CN.W/c8*1-2;/q;;;;;;;;-4	DXWKDNILKAJQNT-UHFFFAOYSA-N	C8N8W	[W(CN)8](4-)				gmelin	144178;	;molbase	124;	;formula	C8N8W
chebi:29266				Pyl-tRNA(Pyl)		Pyl-tRNA(Pyl)	L-pyrrolysyl-tRNA(Pyl)		chebi:2651		
chebi:97853				N-[(5R,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		MDBZRSBKDCCZHT-YVHKJVDXSA-N	InChI=1S/C24H37N3O5/c1-16-11-27(12-18-6-7-18)17(2)14-32-21-10-19(25-23(28)15-30-4)8-9-20(21)24(29)26(3)13-22(16)31-5/h8-10,16-18,22H,6-7,11-15H2,1-5H3,(H,25,28)/t16-,17-,22+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3CC3	C24H37N3O5	447.569		chebi:24995		lincs	LSM-9232;	;formula	C24H37N3O5
chebi:50928				sorafenib tosylate		C21H16ClF3N4O3.C7H8O3S	Nexavar	InChI=1S/C21H16ClF3N4O3.C7H8O3S/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;1-6-2-4-7(5-3-6)11(8,9)10/h2-11H,1H3,(H,26,30)(H2,28,29,31);2-5H,1H3,(H,8,9,10)	4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide 4-methylbenzenesulfonate	IVDHYUQIDRJSTI-UHFFFAOYSA-N	637.02700	1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(4-((2-(methylcarbamoyl)pyridin-4-yl)oxy)phenyl)urea mono(4-methylbenzenesulfonate)	C28H24ClF3N4O6S	Cc1ccc(cc1)S(O)(=O)=O.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1	-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)-N2-methylpyridine-2-carboxamide mono (4-methylbenzenesulfonate)				cas	475207-59-1;	;drugbank	DB00398;	;formula	C28H24ClF3N4O6S	C21H16ClF3N4O3.C7H8O3S
chebi:115717				6-amino-1,3-diphenyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-c]pyrazole-5-carbonitrile		COC1=CC(=CC(=C1OC)OC)C2C(=C(OC3=C2C(=NN3C4=CC=CC=C4)C5=CC=CC=C5)N)C#N	InChI=1S/C28H24N4O4/c1-33-21-14-18(15-22(34-2)26(21)35-3)23-20(16-29)27(30)36-28-24(23)25(17-10-6-4-7-11-17)31-32(28)19-12-8-5-9-13-19/h4-15,23H,30H2,1-3H3	480.516	C28H24N4O4	SAVRRISSMPTKQV-UHFFFAOYSA-N				lincs	LSM-27174;	;formula	C28H24N4O4
chebi:95640				LSM-7019		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO	PPFWZCPDKUHMOP-IRYADYCUSA-N	InChI=1S/C30H36N2O4S/c1-23-19-32(24(2)22-33)37(34,35)30-17-16-26(15-14-25-10-6-4-7-11-25)18-28(30)36-29(23)21-31(3)20-27-12-8-5-9-13-27/h4-18,23-24,29,33H,19-22H2,1-3H3/t23-,24+,29-/m0/s1	C30H36N2O4S	520.685				lincs	LSM-7019;	;formula	C30H36N2O4S
chebi:106976				1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C32H45F3N4O5/c1-21-18-39(22(2)20-40)30(41)27-17-26(37(4)5)14-15-28(27)44-23(3)9-7-8-16-43-29(21)19-38(6)31(42)36-25-12-10-24(11-13-25)32(33,34)35/h10-15,17,21-23,29,40H,7-9,16,18-20H2,1-6H3,(H,36,42)/t21-,22-,23-,29+/m1/s1	622.720	QSYAMXVABCSWEP-OFKKAEEBSA-N	C32H45F3N4O5	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F		chebi:24995		lincs	LSM-18330;	;formula	C32H45F3N4O5
chebi:9640				Tos-Lys-CH2Cl		RDFCSSHDJSZMTQ-ZDUSSCGKSA-N	Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl	Tos-Lys-CH2Cl	C14H21ClN2O3S	332.848	InChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/t13-/m0/s1				kegg	C00896;	;formula	C14H21ClN2O3S
chebi:106269				(2R)-2-[(4R,5S)-4-methyl-8-(4-methylphenyl)-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)CC4=CN=CN=C4)[C@H](C)CO	InChI=1S/C27H34N4O4S/c1-19-5-7-23(8-6-19)24-9-10-27-25(11-24)35-26(16-30(4)15-22-12-28-18-29-13-22)20(2)14-31(21(3)17-32)36(27,33)34/h5-13,18,20-21,26,32H,14-17H2,1-4H3/t20-,21-,26-/m1/s1	510.650	HHBQEZHNSWTNJC-IPVFLDMMSA-N	C27H34N4O4S				lincs	LSM-17630;	;formula	C27H34N4O4S
chebi:74008				3-O-phospho-[2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->]n-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(4-)		C99H162NO46P3(C24H40O20)n	3-O-phospho-[2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->]n-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol				formula	C99H162NO46P3(C24H40O20)n
chebi:68255				platensin A4		443.48960	InChI=1S/C24H29NO7/c1-22(8-7-18(28)25-19-15(26)4-3-14(20(19)29)21(30)31)16-11-13-5-9-24(16,10-6-17(22)27)12-23(13,2)32/h3-4,6,10,13,16,26,29,32H,5,7-9,11-12H2,1-2H3,(H,25,28)(H,30,31)/t13-,16-,22-,23+,24+/m0/s1	2,4-dihydroxy-3-({3-[(2S,3R,4aS,8S,8aR)-3-hydroxy-3,8-dimethyl-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid	PNAZDWJMYGFNNJ-NAXDPANMSA-N	C24H29NO7	[H][C@@]12CC[C@]3(C[C@@]1(C)O)C=CC(=O)[C@@](C)(CCC(=O)Nc1c(O)ccc(C(O)=O)c1O)[C@]3([H])C2		chebi:23778	chebi:29347	chebi:3992	chebi:26878		pmid	21214253;	;formula	C24H29NO7;	;reaxys	20323714
chebi:24554				hexadienoate		hexadienoates		chebi:59558	chebi:76567		
chebi:105069				2-[[2-(3,4-dimethoxyphenyl)-6-methyl-1-benzopyran-4-ylidene]amino]butanoic acid		381.423	MSOJOKQYWZTZTD-UHFFFAOYSA-N	C22H23NO5	InChI=1S/C22H23NO5/c1-5-16(22(24)25)23-17-12-20(28-18-8-6-13(2)10-15(17)18)14-7-9-19(26-3)21(11-14)27-4/h6-12,16H,5H2,1-4H3,(H,24,25)	CCC(C(=O)O)N=C1C=C(OC2=C1C=C(C=C2)C)C3=CC(=C(C=C3)OC)OC		chebi:25698		lincs	LSM-16432;	;formula	C22H23NO5
chebi:126735				1-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		690.837	PEUKOTPXCYQHOA-BWLKTWDLSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)CC4CCCCC4	InChI=1S/C37H53F3N4O5/c1-25-21-44(26(2)24-45)35(46)32-20-31(42-36(47)41-30-15-13-29(14-16-30)37(38,39)40)17-18-33(32)49-27(3)10-8-9-19-48-34(25)23-43(4)22-28-11-6-5-7-12-28/h13-18,20,25-28,34,45H,5-12,19,21-24H2,1-4H3,(H2,41,42,47)/t25-,26-,27+,34-/m1/s1	C37H53F3N4O5		chebi:24995		lincs	LSM-38298;	;formula	C37H53F3N4O5
chebi:41351		chebi:36556	chebi:41348		2-carboxy-D-arabinitol 1,5-bisphosphate		2-carboxyarabinitol 1,5-biphosphate	356.11508	2-carboxy-D-arabinitol 1,5-diphosphate	C6H14O13P2	2-CARBOXYARABINITOL-1,5-DIPHOSPHATE	O[C@H](COP(O)(O)=O)[C@@H](O)[C@](O)(COP(O)(O)=O)C(O)=O	InChI=1S/C6H14O13P2/c7-3(1-18-20(12,13)14)4(8)6(11,5(9)10)2-19-21(15,16)17/h3-4,7-8,11H,1-2H2,(H,9,10)(H2,12,13,14)(H2,15,16,17)/t3-,4-,6-/m1/s1	2-carboxyarabinitol 1,5-bisphosphate	ITHCSGCUQDMYAI-ZMIZWQJLSA-N	5-O-phosphono-2-C-[(phosphonooxy)methyl]-D-ribonic acid				cas	27442-42-8;	;beilstein	7723528;	;pdbechem	CAP;	;formula	356.11508	C6H14O13P2
chebi:70144				robustaside F		4-hydroxyphenyl 2,6-bis-O-[(2Z)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside	VZMAYTGBKKDAOI-KNPJAZBNSA-N	624.58870	COc1ccc(O)c(\\C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](OC(=O)\\C=C/c3cc(OC)ccc3O)[C@@H](O)[C@@H]2O)c1	C32H32O13	InChI=1S/C32H32O13/c1-40-22-9-11-24(34)18(15-22)3-13-27(36)42-17-26-29(38)30(39)31(32(44-26)43-21-7-5-20(33)6-8-21)45-28(37)14-4-19-16-23(41-2)10-12-25(19)35/h3-16,26,29-35,38-39H,17H2,1-2H3/b13-3-,14-4-/t26-,29-,30+,31-,32-/m1/s1		chebi:35618	chebi:51702	chebi:22798		pmid	21155593;	;formula	C32H32O13;	;reaxys	21220924
chebi:84853				2-hydroxypentadecanoic acid		InChI=1S/C15H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18/h14,16H,2-13H2,1H3,(H,17,18)	CCCCCCCCCCCCCC(O)C(O)=O	C15H30O3	258.39690	2-hydroxypentadecanoic acid	NKASEPJANRVKDD-UHFFFAOYSA-N		chebi:10283		pmid	15055237;	;formula	C15H30O3;	;lipid_maps_instance	LMFA01050045;	;cas	2507-54-2;	;metacyc	CPD-8473;	;reaxys	1725744
chebi:77701				nitromethane		nitromethane	CH3NO2	C[N+]([O-])=O	MeNO2	InChI=1S/CH3NO2/c1-2(3)4/h1H3	LYGJENNIWJXYER-UHFFFAOYSA-N	61.04000				wikipedia	Nitromethane;	;kegg	C19275;	;formula	CH3NO2;	;cas	75-52-5;	;reaxys	1698205;	;pmid	4207867	11100413	21860501	999282;	;metacyc	CPD-8133
chebi:104406				N-[(5R,6R,9S)-8-[cyclopentyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		489.605	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCCC3	C26H39N3O6	InChI=1S/C26H39N3O6/c1-17-13-29(25(31)19-8-6-7-9-19)18(2)15-35-22-12-20(27-24(30)16-33-4)10-11-21(22)26(32)28(3)14-23(17)34-5/h10-12,17-19,23H,6-9,13-16H2,1-5H3,(H,27,30)/t17-,18+,23+/m1/s1	ODEBYALMHVNZLV-STSQHVNTSA-N		chebi:24995		lincs	LSM-15770;	;formula	C26H39N3O6
chebi:8343				Portulal		C[C@@H]1C[C@@]2(CC(C)=CCC[C@@H]2[C@@]1(CO)CC\\C(CO)=C\\CO)C=O	InChI=1S/C20H32O4/c1-15-4-3-5-18-19(10-15,13-23)11-16(2)20(18,14-24)8-6-17(12-22)7-9-21/h4,7,13,16,18,21-22,24H,3,5-6,8-12,14H2,1-2H3/b17-7-/t16-,18+,19+,20-/m1/s1	336.466	C20H32O4	Portulal	XNVGNPVDYXWYIA-OHWVBOLFSA-N				cas	22571-65-9;	;kegg	C09175;	;knapsack	C00003475;	;formula	C20H32O4
chebi:104082				N-cyclohexyl-6-methyl-4-thieno[2,3-d]pyrimidinamine		InChI=1S/C13H17N3S/c1-9-7-11-12(14-8-15-13(11)17-9)16-10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H,14,15,16)	C13H17N3S	CC1=CC2=C(N=CN=C2S1)NC3CCCCC3	JPZZUSOFXUSHBG-UHFFFAOYSA-N	247.361				lincs	LSM-15440;	;formula	C13H17N3S
chebi:62427				alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate		C75H125NO20P2	alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->4)-2-acetamido-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose	InChI=1S/C75H125NO20P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-89-97(85,86)96-98(87,88)95-73-64(76-62(15)78)67(81)71(63(48-77)92-73)93-75-72(69(83)66(80)61(14)91-75)94-74-70(84)68(82)65(79)60(13)90-74/h26,28,30,32,34,36,38,40,42,44,46,60-61,63-75,77,79-84H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,76,78)(H,85,86)(H,87,88)/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,61-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72+,73?,74-,75-/m1/s1	alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate	alpha-D-Rha-(1->2)-alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate	1422.73720	DYNYZURGNSGTSC-AVKZOUTASA-N	6-deoxy-alpha-D-mannopyranosyl-(1->2)-6-deoxy-alpha-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose	C[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]2O[C@@H]2[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O		chebi:26186		formula	C75H125NO20P2
chebi:3098				bile acid		Bile salt	Bile acid	Gallensaeuren	bile acids	Gallensaeure		chebi:25384		kegg	C01558;	;formula	
chebi:79929				17,21-Dihydroxypregn-4-ene-3,11,20-trione 21-(hydrogensuccinate)		21-(3-Carboxy-1-oxopropoxy)-17-hydroxypregn-4-ene-3,11,20-trione	InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-17,22,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,22+,23-,24-,25-/m0/s1	Cortisone 21-succinate	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(O)=O	WVSVAJGDZIWYBX-WFLBVZAHSA-N	460.51680	C25H32O8				kegg	C15429;	;formula	C25H32O8
chebi:126748				N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	BPHDJJLUUFUQJF-NOMHHCBYSA-N	542.711	C30H46N4O5	InChI=1S/C30H46N4O5/c1-20-17-34(21(2)19-35)29(37)25-16-24(31-28(36)22-10-6-4-7-11-22)14-15-26(25)39-27(20)18-33(3)30(38)32-23-12-8-5-9-13-23/h14-16,20-23,27,35H,4-13,17-19H2,1-3H3,(H,31,36)(H,32,38)/t20-,21-,27+/m0/s1				lincs	LSM-38311;	;formula	C30H46N4O5
chebi:124051				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		C30H37N5O6	JBQLQJBKRILBSN-VXNLTHLCSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	563.646	InChI=1S/C30H37N5O6/c1-18-13-35(20(3)16-36)30(38)22-7-6-8-23(31-29(37)24-11-19(2)32-34(24)5)28(22)41-27(18)15-33(4)14-21-9-10-25-26(12-21)40-17-39-25/h6-12,18,20,27,36H,13-17H2,1-5H3,(H,31,37)/t18-,20-,27-/m1/s1				lincs	LSM-35493;	;formula	C30H37N5O6
chebi:32255				Trepibutone		Trepibutone	C16H22O6				cas	41826-92-0;	;kegg	D01365;	;formula	C16H22O6
chebi:57290				hydroxyacetone phosphate(2-)		C3H5O5P	CC(=O)COP([O-])([O-])=O	YUDNQQJOVFPCTF-UHFFFAOYSA-L	2-oxopropyl phosphate	hydroxyacetone phosphate	152.04260	InChI=1S/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2				formula	C3H5O5P
chebi:91035				propyl linoleate		322.526	C(=C\\C/C=C\\CCCCC)\\CCCCCCCC(=O)OCCC	C21H38O2	linoleic acid propyl ester	InChI=1S/C21H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h8-9,11-12H,3-7,10,13-20H2,1-2H3/b9-8-,12-11-	propyl (Z,Z)-octadeca-9,12-dienoate	propyl (9Z,12Z)-octadeca-9,12-dienoate	propyl (9Z,12Z)-octadecadienoate	AJAMRCUNWLZBDF-MURFETPASA-N	propyl cis,cis-9,12-octadecadienoate	propyl (Z,Z)-9,12-octadecadienoate		chebi:35748		reaxys	2117597;	;formula	C21H38O2
chebi:29555				Chlorobiphenyl-vancomycin		NUGCUVZKRIIKBF-CZABSZFKSA-N	CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(NCc3ccc(cc3)-c3ccc(Cl)cc3)[C@H](O)[C@H](C)O1)c(Cl)c2	C79H84Cl3N9O24	1649.920	Chlorobiphenyl-vancomycin	InChI=1S/C79H84Cl3N9O24/c1-32(2)20-47(84-5)71(102)90-62-64(97)38-13-18-51(45(81)22-38)111-53-24-40-25-54(68(53)115-78-69(67(100)66(99)55(31-92)113-78)114-57-29-79(4,70(101)33(3)110-57)85-30-34-6-8-35(9-7-34)36-10-15-41(80)16-11-36)112-52-19-14-39(23-46(52)82)65(98)63-76(107)89-61(77(108)109)44-26-42(93)27-50(95)58(44)43-21-37(12-17-49(43)94)59(73(104)91-63)88-74(105)60(40)87-72(103)48(28-56(83)96)86-75(62)106/h6-19,21-27,32-33,47-48,55,57,59-67,69-70,78,84-85,92-95,97-101H,20,28-31H2,1-5H3,(H2,83,96)(H,86,106)(H,87,103)(H,88,105)(H,89,107)(H,90,102)(H,91,104)(H,108,109)/t33-,47+,48-,55+,57-,59+,60+,61-,62+,63-,64+,65+,66+,67-,69+,70+,78-,79-/m0/s1				kegg	C12035;	;formula	C79H84Cl3N9O24
chebi:102415				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		IQCMSFSSZNINGU-ZNGJXQNXSA-N	546.569	COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	C30H30N2O8	InChI=1S/C30H30N2O8/c1-36-23-5-3-2-4-18(23)14-31-28(34)13-20-12-22-21-11-19(7-9-24(21)40-29(22)27(15-33)39-20)32-30(35)17-6-8-25-26(10-17)38-16-37-25/h2-11,20,22,27,29,33H,12-16H2,1H3,(H,31,34)(H,32,35)/t20-,22+,27-,29-/m1/s1				lincs	LSM-13766;	;formula	C30H30N2O8
chebi:95223				5-nitro-2-furancarboxylic acid (5-phenyl-1,3,4-oxadiazol-2-yl)methyl ester		C14H9N3O6	InChI=1S/C14H9N3O6/c18-14(10-6-7-12(22-10)17(19)20)21-8-11-15-16-13(23-11)9-4-2-1-3-5-9/h1-7H,8H2	315.238	NENLILZNTFFZKS-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=NN=C(O2)COC(=O)C3=CC=C(O3)[N+](=O)[O-]		chebi:33308		lincs	LSM-6523;	;formula	C14H9N3O6
chebi:29581				Everninomycin		InChI=1S/C70H97Cl2NO38/c1-24-15-31(74)16-32(75)40(24)61(82)100-36-22-94-70(60-53(36)92-23-93-60)108-37-21-91-63(46(79)52(37)109-70)106-65-56(89-13)45(78)51(35(101-65)20-86-10)104-64-47(80)55(50(87-11)27(4)97-64)105-66-57(81)68(9)59(30(7)98-66)110-69(111-68)18-33(76)48(28(5)107-69)102-38-17-34(99-39-19-67(8,73(84)85)58(90-14)29(6)96-39)49(26(3)95-38)103-62(83)41-25(2)42(71)44(77)43(72)54(41)88-12/h15-16,26-30,33-39,45-53,55-60,63-66,74-81H,17-23H2,1-14H3/t26-,27-,28-,29+,30-,33-,34-,35-,36-,37+,38+,39-,45+,46-,47-,48-,49-,50+,51?,52-,53+,55+,56?,57-,58+,59-,60-,63+,64+,65+,66+,67+,68-,69?,70-/m1/s1	1631.412	COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2O)OC[C@@H](OC(=O)c2c(C)cc(O)cc2O)[C@@H]2OCO[C@@H]42)C(OC)[C@@H](O)C1O[C@@H]1O[C@H](C)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@H]3OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@@H]6C[C@@](C)([C@@H](OC)[C@H](C)O6)[N+]([O-])=O)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2O)[C@H]1O	Everninomicin	C70H97Cl2NO38	UPADRKHAIMTUCC-JBNGTWNESA-N	Everninomycin				cas	53024-98-9;	;kegg	C12050;	;formula	C70H97Cl2NO38
chebi:110856				1-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C30H41F3N4O5	594.667	JTLOVMZMVDHICP-NUFXCCFXSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CNC	InChI=1S/C30H41F3N4O5/c1-19-17-37(20(2)18-38)28(39)25-15-24(36-29(40)35-23-10-8-22(9-11-23)30(31,32)33)12-13-26(25)42-21(3)7-5-6-14-41-27(19)16-34-4/h8-13,15,19-21,27,34,38H,5-7,14,16-18H2,1-4H3,(H2,35,36,40)/t19-,20-,21-,27-/m1/s1		chebi:24995		lincs	LSM-22300;	;formula	C30H41F3N4O5
chebi:104661				N-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		C31H45N3O7S	VOOFHSDUWYITSP-PHBCIFJZSA-N	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-42(5,38)39)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)30(36)17-25-12-7-6-8-13-25/h6-8,12-15,18,22-24,29,32,35H,9-11,16-17,19-21H2,1-5H3/t22-,23-,24+,29+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	603.772		chebi:24995		lincs	LSM-16024;	;formula	C31H45N3O7S
chebi:84094				testosterone sulfate		testosterone-17beta-sulfate	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OS(O)(=O)=O	368.48800	InChI=1S/C19H28O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17-,18-,19-/m0/s1	(17beta)-3-oxoandrost-4-en-17-yl hydrogen sulfate	WAQBISPOEAOCOG-DYKIIFRCSA-N	C19H28O5S		chebi:16158	chebi:47788		cas	651-45-6;	;hmdb	HMDB02833;	;pmid	3609707	21849521;	;formula	C19H28O5S;	;reaxys	2422110
chebi:94342				(2',7'-dibromo-3',6'-dihydroxy-3-oxo-4'-spiro[isobenzofuran-1,9'-xanthene]yl)mercury hydrate		707.705	NMUPYQYTYLMYPK-UHFFFAOYSA-N	C20H11Br2HgO6	C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C=C4OC5=C(C(=C(C=C35)Br)O)[Hg])O)Br.O	InChI=1S/C20H9Br2O5.Hg.H2O/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20;;/h1-7,23-24H;;1H2				lincs	LSM-4993;	;formula	C20H11Br2HgO6
chebi:106048				4-(4-chlorophenoxy)-1-(4-morpholinyl)-1-butanone		HSRRXYCDUUXMNY-UHFFFAOYSA-N	C1COCCN1C(=O)CCCOC2=CC=C(C=C2)Cl	283.751	InChI=1S/C14H18ClNO3/c15-12-3-5-13(6-4-12)19-9-1-2-14(17)16-7-10-18-11-8-16/h3-6H,1-2,7-11H2	C14H18ClNO3		chebi:35618		lincs	LSM-17409;	;formula	C14H18ClNO3
chebi:30089		chebi:13704	chebi:22165	chebi:40480		acetate		Ethanoat	InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1	MeCO2 anion	acetate	QTBSBXVTEAMEQO-UHFFFAOYSA-M	59.04402	C2H3O2	acetic acid, ion(1-)	Azetat	CH3-COO(-)	CC([O-])=O	ethanoate	ACETATE ION		chebi:35757		wikipedia	Acetate;	;um-bbd_compid	c0050;	;pdbechem	ACT;	;kegg	C00033;	;formula	C2H3O2;	;cas	71-50-1;	;metacyc	ACET;	;reaxys	1901470;	;beilstein	1901470;	;gmelin	1379;	;drugbank	DB03166;	;pmid	22371380	22211106	17190852
chebi:77656				4-oxoproline zwitterion		C5H7NO3	4-oxopyrrolidinium-2-carboxylate	129.11400	HFXAFXVXPMUQCQ-UHFFFAOYSA-N	[O-]C(=O)C1CC(=O)C[NH2+]1	InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)				formula	C5H7NO3
chebi:85508				(9Z,12Z)-18-hydroxyoctadecadienoyl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC\\C=C/C\\C=C/CCCCCO	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(9Z,12Z)-18-hydroxyoctadeca-9,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(9Z,12Z)-18-hydroxyoctadeca-9,12-dienoyl-coenzyme A	C39H66N7O18P3S	HJEGYLSHIKPENR-DAXVLCLXSA-N	1045.96400	InChI=1S/C39H66N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,7,9,26-28,32-34,38,47,50-51H,5-6,8,10-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b4-3-,9-7-/t28-,32-,33-,34+,38-/m1/s1	(9Z,12Z)-18-hydroxyoctadeca-9,12-dienoyl-CoA	(9Z,12Z)-18-hydroxyoctadecadienoyl-coenzyme A		chebi:33184	chebi:51006	chebi:85212		metacyc	CPD-17371;	;formula	C39H66N7O18P3S
chebi:92074				10-formyl-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxo-1-benzo[b][1,4]benzodioxepincarboxylic acid		358.300	InChI=1S/C18H14O8/c1-7-4-11(20)10(6-19)15-13(7)18(23)26-14-8(2)12(24-3)5-9(17(21)22)16(14)25-15/h4-6,20H,1-3H3,(H,21,22)	C18H14O8	FUCWJKJZOHOLEO-UHFFFAOYSA-N	CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)OC)C(=O)O)C=O)O				lincs	LSM-2068;	;formula	C18H14O8
chebi:83999				1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]1,2,4-triazole		LQDARGUHUSPFNL-UHFFFAOYSA-N	1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1H-1,2,4-triazole	C13H11Cl2F4N3O	372.14600	InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2	FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl		chebi:25698	chebi:23697		formula	C13H11Cl2F4N3O
chebi:108689				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	593.586	InChI=1S/C30H42Cl2N4O4/c1-20-16-36(21(2)19-37)30(39)15-23-14-24(33-29(38)7-6-12-34(3)4)9-11-27(23)40-28(20)18-35(5)17-22-8-10-25(31)26(32)13-22/h8-11,13-14,20-21,28,37H,6-7,12,15-19H2,1-5H3,(H,33,38)/t20-,21+,28+/m0/s1	C30H42Cl2N4O4	VXWQLHDADGJUOT-BALWLHIASA-N		chebi:23697		lincs	LSM-20088;	;formula	C30H42Cl2N4O4
chebi:40617				amino\{[(2S,5S)-5-amino-5-carboxypentan-2-yl]amino\}methaniminium		C7H17N4O2	(5S)-5-methyl-L-arginine(1+)	AATIXZODJZMQQA-WHFBIAKZSA-O	C[C@@H](CC[C@H](N)C(O)=O)NC(N)=[NH2+]	189.23550	amino{[(2S,5S)-5-amino-5-carboxypentan-2-yl]amino}methaniminium	InChI=1S/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/p+1/t4-,5-/m0/s1		chebi:60251		pdbechem	AGM;	;formula	C7H17N4O2
chebi:53003				naphthalene-1,5-diamine		1,5-Naphthalenediamine	158.19980	1,5-Naphthylenediamine	KQSABULTKYLFEV-UHFFFAOYSA-N	InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2	Nc1cccc2c(N)cccc12	1,5-naphthalenediamine	1,5-Diaminonaphthalene	C10H10N2		chebi:53009		cas	2243-62-1;	;beilstein	907947;	;kegg	C19463;	;formula	C10H10N2
chebi:96039				N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide		ZLBUSWVWPMDVDO-RLFYNMQTSA-N	439.528	C20H29N3O6S	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	InChI=1S/C20H29N3O6S/c1-14-11-23(15(2)13-24)20(25)17-9-16(7-6-8-28-4)10-21-19(17)29-18(14)12-22(3)30(5,26)27/h9-10,14-15,18,24H,8,11-13H2,1-5H3/t14-,15-,18+/m0/s1		chebi:35618		lincs	LSM-7418;	;formula	C20H29N3O6S
chebi:125571				sulfuric acid [4-(2-aminoethyl)phenyl] ester		217.244	DYDUXGMDSXJQFT-UHFFFAOYSA-N	C1=CC(=CC=C1CCN)OS(=O)(=O)O	InChI=1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)	C8H11NO4S		chebi:37919		lincs	LSM-37105;	;formula	C8H11NO4S
chebi:94930				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		GQBJBCNAEKUCKM-YPCDYVTLSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO	InChI=1S/C29H34N4O4/c1-20-16-33(21(2)19-34)29(36)24-10-7-11-25(31-28(35)23-12-14-30-15-13-23)27(24)37-26(20)18-32(3)17-22-8-5-4-6-9-22/h4-15,20-21,26,34H,16-19H2,1-3H3,(H,31,35)/t20-,21-,26+/m1/s1	502.606	C29H34N4O4		chebi:25529		lincs	LSM-6149;	;formula	C29H34N4O4
chebi:6695				(+)-marmesin		(S)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one	(S)-(+)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one	S-(+)-marmesin	C14H14O4	FWYSBEAFFPBAQU-LBPRGKRZSA-N	(2S)-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one	(+)-Marmesin	[H][C@]1(Cc2cc3ccc(=O)oc3cc2O1)C(C)(C)O	(7S)-marmesin	(S)-marmesin	(+)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one	Marmesin	InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1	246.25856		chebi:49080		beilstein	85844;	;lincs	LSM-2799;	;kegg	C09276;	;formula	C14H14O4;	;cas	13849-08-6;	;knapsack	C00000584
chebi:521051				(R)-fenfluramine		CCN[C@H](C)Cc1cccc(c1)C(F)(F)F	(2R)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine	levofenfluramine	levofenfluramina	C12H16F3N	DBGIVFWFUFKIQN-SECBINFHSA-N	(R)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine	231.25730	levofenfluraminum	(-)-fenfluramine	(R)-fenfluramine	InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m1/s1		chebi:5000		beilstein	4783711;	;formula	C12H16F3N;	;drugbank	DB01191;	;cas	37577-24-5;	;patent	US3198834;	;pmid	17870541
chebi:60574				alpha-D-Kdo-4P-OAll		C11H19O11P	InChI=1S/C11H19O11P/c1-2-3-20-11(10(15)16)4-7(22-23(17,18)19)8(14)9(21-11)6(13)5-12/h2,6-9,12-14H,1,3-5H2,(H,15,16)(H2,17,18,19)/t6-,7-,8-,9-,11-/m1/s1	358.23570	alpha-Kdo-4P-All	[H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OCC=C)C(O)=O)[C@H](O)CO	allyl 3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulopyranosidonic acid	FBVSDSKMAGYSKU-UEWQFTGXSA-N		chebi:63436	chebi:25384		beilstein	4912025;	;pmid	9044290;	;formula	C11H19O11P
chebi:121759				4-bromobenzenesulfonic acid (1,3-dioxo-2-benzo[de]isoquinolinyl) ester		C18H10BrNO5S	432.246	InChI=1S/C18H10BrNO5S/c19-12-7-9-13(10-8-12)26(23,24)25-20-17(21)14-5-1-3-11-4-2-6-15(16(11)14)18(20)22/h1-10H	XHVCNNBNWOTBRP-UHFFFAOYSA-N	C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)OS(=O)(=O)C4=CC=C(C=C4)Br				lincs	LSM-33202;	;formula	C18H10BrNO5S
chebi:24193				gamma-glutamyl-glutathione		gamma-glutamyl-glutathione	gamma-glutamyl-gamma-glutamylcysteinylglycine		chebi:24324		formula	
chebi:73840				D-Leu-Gly		D-leucylglycine	InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m1/s1	CC(C)C[C@@H](N)C(=O)NCC(O)=O	LESXFEZIFXFIQR-ZCFIWIBFSA-N	188.22420	C8H16N2O3		chebi:46761		reaxys	1725451;	;formula	C8H16N2O3
chebi:5811				Hydroxypro-Xaa		C7H11N2O4R	187.174	O[C@H]1CN[C@@H](C1)C(=O)N[C@@H]([*])C(O)=O	Hydroxypro-Xaa				kegg	C02158;	;formula	C7H11N2O4R
chebi:105099				1-(4-bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]-1,4-diazepane		439.368	C19H23BrN2O3S	COC1=CC=CC(=C1)CN2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)Br	InChI=1S/C19H23BrN2O3S/c1-25-18-5-2-4-16(14-18)15-21-10-3-11-22(13-12-21)26(23,24)19-8-6-17(20)7-9-19/h2,4-9,14H,3,10-13,15H2,1H3	SLFYZNJJJPKHGX-UHFFFAOYSA-N		chebi:35358		lincs	LSM-16462;	;formula	C19H23BrN2O3S
chebi:65507				bistratamide H		YGMRMAIELLDBHQ-BZSNNMDCSA-N	C25H32N6O4S2	544.68900	(4S,11S,18S)-7-methyl-4,11,18-tri(propan-2-yl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1(5,8).1(12,15)]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione	CC(C)[C@@H]1NC(=O)c2csc(n2)[C@@H](NC(=O)c2csc(n2)[C@@H](NC(=O)c2nc1oc2C)C(C)C)C(C)C	InChI=1S/C25H32N6O4S2/c1-10(2)16-23-31-19(13(7)35-23)22(34)30-18(12(5)6)25-27-15(9-37-25)21(33)29-17(11(3)4)24-26-14(8-36-24)20(32)28-16/h8-12,16-18H,1-7H3,(H,28,32)(H,29,33)(H,30,34)/t16-,17-,18-/m0/s1		chebi:24613		chemspider	10250991;	;pmid	12608858;	;formula	C25H32N6O4S2;	;reaxys	9453180
chebi:81459				dTDP-2,6-dideoxy-D-kanosamine		C16H27N3O13P2	CEQVCLWWGAYCPR-JANNVIMPSA-N	C[C@H]1O[C@@H](C[C@@H](N)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	dTDP-(3-amino-2,3,6-trideoxy-alpha-D-arabino-hexopyranosyl) ester	531.34540	InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9-,10+,11-,12-,13-,14-/m1/s1				kegg	C18030;	;formula	C16H27N3O13P2
chebi:28316		chebi:18610	chebi:257		(6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide 2'-phosphate		C21H33N7O18P3	(6S)-6-beta-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 2'-phosphate	(6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 2'-phosphate		chebi:26915		kegg	C04899;	;formula	C21H33N7O18P3
chebi:124214				1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C28H36F3N5O5	OKJNHRXFXKLGLC-IXFSTUDKSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	579.612	InChI=1S/C28H36F3N5O5/c1-16(2)32-27(40)35(5)14-23-17(3)13-36(18(4)15-37)25(38)21-7-6-8-22(24(21)41-23)34-26(39)33-20-11-9-19(10-12-20)28(29,30)31/h6-12,16-18,23,37H,13-15H2,1-5H3,(H,32,40)(H2,33,34,39)/t17-,18+,23-/m0/s1				lincs	LSM-35656;	;formula	C28H36F3N5O5
chebi:75990				2'-capryloylcardiolipin(2-)		1'-[1,2-diacyl-sn-glycero-3-phospho],3'-[1-acyl,2-octanoyl-sn-glycero-3-phospho]-glycerol	octanoylcardiolipin(2-)	CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	2'-octanoylcardiolipin(2-)	C20H31O17P2R3		chebi:62237		formula	C20H31O17P2R3
chebi:76700				5'-GsCsAsGsTsCsTsAsTsTsAsCsTsGsTsGsCsGsAsGsA-3'		d[GPSCPSAPSGPSTPSCPSTPSAPSTPSTPSAPSCPSTPSGPSTPSGPSCPSGPSAPSGPSA]	JCHAIEMOIIRGET-REKWKFFTSA-N	Cc1cn([C@H]2C[C@H](OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(S)=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O	InChI=1S/C206H260N79O107P21S21/c1-79-36-269(201(303)259-179(79)287)135-21-91(116(360-135)52-340-410(327,431)391-104-34-150(284-77-241-161-177(284)251-195(220)257-189(161)297)371-126(104)62-350-412(329,433)386-99-29-144(278-71-235-155-166(214)225-66-230-171(155)278)363-118(99)54-342-398(315,419)376-87-17-131(265-11-7-127(207)243-197(265)299)352-108(87)44-332-394(311,415)373-85-15-146(351-106(85)42-286)280-73-237-157-173(280)247-191(216)253-185(157)293)378-400(317,421)333-45-109-88(18-132(353-109)266-12-8-128(208)244-198(266)300)374-396(313,417)336-48-112-93(23-137(356-112)271-38-81(3)181(289)261-203(271)305)380-402(319,423)344-56-120-98(28-143(365-120)277-70-234-154-165(213)224-65-229-170(154)277)385-408(325,429)339-51-115-92(22-136(359-115)270-37-80(2)180(288)260-202(270)304)379-401(318,422)338-50-114-95(25-139(358-114)273-40-83(5)183(291)263-205(273)307)381-403(320,424)343-55-119-97(27-142(364-119)276-69-233-153-164(212)223-64-228-169(153)276)384-406(323,427)334-46-110-89(19-133(354-110)267-13-9-129(209)245-199(267)301)375-397(314,418)337-49-113-94(24-138(357-113)272-39-82(4)182(290)262-204(272)306)382-404(321,425)348-60-124-103(33-149(369-124)283-76-240-160-176(283)250-194(219)256-188(160)296)390-409(326,430)341-53-117-96(26-140(361-117)274-41-84(6)184(292)264-206(274)308)383-405(322,426)347-59-123-102(32-148(368-123)282-75-239-159-175(282)249-193(218)255-187(159)295)389-407(324,428)335-47-111-90(20-134(355-111)268-14-10-130(210)246-200(268)302)377-399(316,420)346-58-122-105(35-151(367-122)285-78-242-162-178(285)252-196(221)258-190(162)298)392-413(330,434)345-57-121-100(30-145(366-121)279-72-236-156-167(215)226-67-231-172(156)279)387-411(328,432)349-61-125-101(31-147(370-125)281-74-238-158-174(281)248-192(217)254-186(158)294)388-395(312,416)331-43-107-86(372-393(309,310)414)16-141(362-107)275-68-232-152-163(211)222-63-227-168(152)275/h7-14,36-41,63-78,85-126,131-151,286H,15-35,42-62H2,1-6H3,(H,311,415)(H,312,416)(H,313,417)(H,314,418)(H,315,419)(H,316,420)(H,317,421)(H,318,422)(H,319,423)(H,320,424)(H,321,425)(H,322,426)(H,323,427)(H,324,428)(H,325,429)(H,326,430)(H,327,431)(H,328,432)(H,329,433)(H,330,434)(H2,207,243,299)(H2,208,244,300)(H2,209,245,301)(H2,210,246,302)(H2,211,222,227)(H2,212,223,228)(H2,213,224,229)(H2,214,225,230)(H2,215,226,231)(H,259,287,303)(H,260,288,304)(H,261,289,305)(H,262,290,306)(H,263,291,307)(H,264,292,308)(H2,309,310,414)(H3,216,247,253,293)(H3,217,248,254,294)(H3,218,249,255,295)(H3,219,250,256,296)(H3,220,251,257,297)(H3,221,252,258,298)/t85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,394?,395?,396?,397?,398?,399?,400?,401?,402?,403?,404?,405?,406?,407?,408?,409?,410?,411?,412?,413?/m0/s1	phosphorothioate-linked 5'-GCAGTCTATTACTGTGCGAGA-3'	6878.54800	[All-PS]-d(GCAGTCTATTACTGTGCGAGA)	phosphorothioate-linked 5'-GCA GTC TAT TAC TGT GCG AGA-3'	[PS]-5'-GCAGTCTATTACTGTGCGAGA-3'	C206H260N79O107P21S21				pmid	10199390;	;formula	C206H260N79O107P21S21
chebi:88386				Amyl salicylate		Pentyl salicylate	pentyl 2-hydroxybenzoate	Pentyl 2-hydroxybenzoate	Salicylic acid, amyl ester	208.254	N-Amyl salicylate	InChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3	RANVDUNFZBMTBK-UHFFFAOYSA-N	CCCCCOC(C1=CC=CC=C1O)=O	Benzoic acid, 2-hydroxy-, pentyl ester	C12H16O3	2-Hydroxybenzoic acid, pentyl ester	Salicylic acid, pentyl ester		chebi:36054		cas	2050-08-0;	;hmdb	HMDB38604;	;pmid	24421258;	;formula	C12H16O3
chebi:104895				5-[(4-ethoxyphenoxy)methyl]-N-(3-pyridinyl)-2-furancarboxamide		CCOC1=CC=C(C=C1)OCC2=CC=C(O2)C(=O)NC3=CN=CC=C3	MUJJOVYQYSVVTE-UHFFFAOYSA-N	338.358	InChI=1S/C19H18N2O4/c1-2-23-15-5-7-16(8-6-15)24-13-17-9-10-18(25-17)19(22)21-14-4-3-11-20-12-14/h3-12H,2,13H2,1H3,(H,21,22)	C19H18N2O4		chebi:35618		lincs	LSM-16257;	;formula	C19H18N2O4
chebi:15337		chebi:22824	chebi:12390	chebi:10345		beta-alanopine		2-[(2-carboxyethyl)amino]propanoic acid	C6H11NO4	beta-Alanopine	N-(2-carboxyethyl)alanine	161.15588	OAWHMSFCLIYBHE-UHFFFAOYSA-N	InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)	CC(NCCC(O)=O)C(O)=O		chebi:36164		beilstein	1773072;	;kegg	C02207;	;formula	C6H11NO4
chebi:61893				L-6'-bromotryptophan zwitterion		[NH3+][C@@H](Cc1c[nH]c2cc(Br)ccc12)C([O-])=O	C11H11BrN2O2	6-bromo-L-tryptophan zwitterion	InChI=1S/C11H11BrN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1	283.12100	OAORYCZPERQARS-VIFPVBQESA-N	(2S)-2-ammonio-3-(6-bromo-1H-indol-3-yl)propanoate		chebi:59869	chebi:84824		formula	C11H11BrN2O2
chebi:107803				N-tert-butyl-2-[[4-(4-fluorophenyl)-2-thiazolyl]thio]acetamide		C15H17FN2OS2	InChI=1S/C15H17FN2OS2/c1-15(2,3)18-13(19)9-21-14-17-12(8-20-14)10-4-6-11(16)7-5-10/h4-8H,9H2,1-3H3,(H,18,19)	324.439	DYGLRIZMSKMDGS-UHFFFAOYSA-N	CC(C)(C)NC(=O)CSC1=NC(=CS1)C2=CC=C(C=C2)F		chebi:35683		lincs	LSM-19180;	;formula	C15H17FN2OS2
chebi:38475				2,2-dimethyl-2,3-dihydrobenzofuran		C10H12O	2,3-Dihydro-2,2-dimethylbenzofuran	InChI=1S/C10H12O/c1-10(2)7-8-5-3-4-6-9(8)11-10/h3-6H,7H2,1-2H3	CC1(C)Cc2ccccc2O1	2,2-dimethyl-2,3-dihydro-1-benzofuran	148.20168	UJMGZPCKYHBCKU-UHFFFAOYSA-N				cas	6337-33-3;	;beilstein	109951;	;formula	C10H12O
chebi:95790				N-[[(4S,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide		MNWVVWQDNRNIMM-WZOHSFFVSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)[C@H](C)CO	C26H34FN3O6S2	InChI=1S/C26H34FN3O6S2/c1-19-16-30(20(2)18-31)38(34,35)26-12-11-21(8-7-13-28(3)4)14-24(26)36-25(19)17-29(5)37(32,33)23-10-6-9-22(27)15-23/h6,9-12,14-15,19-20,25,31H,13,16-18H2,1-5H3/t19-,20+,25+/m0/s1	567.696		chebi:35358		lincs	LSM-7169;	;formula	C26H34FN3O6S2
chebi:82464				cis-9,10-Epoxystearic acid		IMYZYCNQZDBZBQ-UHFFFAOYSA-N	CCCCCCCCC1OC1CCCCCCCC(O)=O	InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)	298.46080	C18H34O3				cas	2443-39-2;	;kegg	C19418;	;formula	C18H34O3
chebi:85579				[(1R,2S)-2-hydroxy-1-thiopropyl]phosphonate(2-)		C[C@H](O)[C@@H](S)P([O-])([O-])=O	170.12500	BRHOGAASLZJGAI-STHAYSLISA-L	[(1R,2S)-2-hydroxy-1-mercaptopropyl]phosphonate(2-)	InChI=1S/C3H9O4PS/c1-2(4)3(9)8(5,6)7/h2-4,9H,1H3,(H2,5,6,7)/p-2/t2-,3+/m0/s1	[(1R,2S)-2-hydroxy-1-sulfanylpropyl]phosphonate(2-)	C3H7O4PS				formula	C3H7O4PS
chebi:78709				3-deoxy-D-threo-hex-2-ulosaric acid		192.12350	3-deoxy-D-threo-hex-2-ulosaric acid	C6H8O7	O[C@H](CC(=O)C(O)=O)[C@H](O)C(O)=O	2-keto-D-threo-4,5-dihydroxyadipic acid	(2S,3R)-2,3-dihydroxy-5-oxohexanedioic acid	QUURPCHWPQNNGL-FONMRSAGSA-N	InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/t2-,4+/m1/s1		chebi:63438		formula	C6H8O7
chebi:70167				eutypoid E		InChI=1S/C17H14O6/c18-12-5-10(6-13(19)7-12)16-11(8-23-17(16)22)3-9-1-2-14(20)15(21)4-9/h1-2,4-7,18-21H,3,8H2	314.28950	BMROQCPWMNUZGZ-UHFFFAOYSA-N	Oc1cc(O)cc(c1)C1=C(Cc2ccc(O)c(O)c2)COC1=O	4-(3,4-dihydroxybenzyl)-3-(3,5-dihydroxyphenyl)furan-2(5H)-one	C17H14O6		chebi:50523		reaxys	21218501;	;formula	C17H14O6;	;pmid	21126094
chebi:39979				3-(\{(5R)-3-[3-(1H-imidazol-1-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl\}methyl)benzonitrile		3-({(5R)-3-[3-(1H-imidazol-1-yl)propyl]-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl}methyl)benzonitrile	C28H25N5O2	[H]c1nc([H])n(c1[H])C([H])([H])C([H])([H])C([H])([H])N1C(=O)N(C([H])([H])c2c([H])c([H])c([H])c(C#N)c2[H])[C@@](C1=O)(c1c([H])c([H])c([H])c2c([H])c([H])c([H])c([H])c12)C([H])([H])[H]	463.53060	3-({3-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-5-(1-NAPHTHYL)-2,4-DIOXOIMIDAZOLIDIN-1-YL}METHYL)BENZONITRILE	InChI=1S/C28H25N5O2/c1-28(25-12-5-10-23-9-2-3-11-24(23)25)26(34)32(15-6-14-31-16-13-30-20-31)27(35)33(28)19-22-8-4-7-21(17-22)18-29/h2-5,7-13,16-17,20H,6,14-15,19H2,1H3/t28-/m1/s1	QRBLNORQTYKILD-MUUNZHRXSA-N				pdbechem	3MN;	;formula	C28H25N5O2
chebi:80699				Spongothymidine		258.22800	DWRXFEITVBNRMK-JAGXHNFQSA-N	C10H14N2O6	InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1	Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O				cas	605-23-2;	;kegg	C16744;	;formula	C10H14N2O6
chebi:125113				(1S,5R)-N-(1,3-benzodioxol-5-yl)-7-[4-(4-cyanophenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide		InChI=1S/C26H22N4O3/c27-12-16-1-3-17(4-2-16)18-5-7-19(8-6-18)25-21-13-30(14-22(25)29-21)26(31)28-20-9-10-23-24(11-20)33-15-32-23/h1-11,21-22,25,29H,13-15H2,(H,28,31)/t21-,22+,25?	C26H22N4O3	438.479	C1[C@@H]2C([C@@H](N2)CN1C(=O)NC3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CC=C(C=C6)C#N	BIEAKEAKNXDGCH-OFFJZUQKSA-N		chebi:18379		lincs	LSM-36575;	;formula	C26H22N4O3
chebi:68247				homoplatensimide A		N(2)-{(2E)-5-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]-2-methylpent-2-enoyl}-L-glutamine	C25H34N2O6	LSLTZMQPHAAWAW-XJYCCHPDSA-N	458.54730	InChI=1S/C25H34N2O6/c1-14(21(30)27-16(22(31)32)6-7-19(26)29)5-4-9-23(2)18(28)8-10-25-12-15-11-17(20(23)25)33-24(15,3)13-25/h5,8,10,15-17,20H,4,6-7,9,11-13H2,1-3H3,(H2,26,29)(H,27,30)(H,31,32)/b14-5+/t15-,16+,17+,20+,23-,24+,25+/m1/s1	[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CC\\C=C(/C)C(=O)N[C@@H](CCC(N)=O)C(O)=O)[C@]31[H]		chebi:3992	chebi:37407	chebi:35735	chebi:25384		pmid	19874023	21214253;	;formula	C25H34N2O6;	;reaxys	15845102
chebi:77614				terbinafine hydrochloride		327.89100	(2E)-N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-aminium chloride	BWMISRWJRUSYEX-SZKNIZGXSA-N	(2E)-N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-amine hydrochloride	C21H26ClN	terbinafine monohydrochloride	(E)-N-(6,6-Dimethyl-2-hepten-4-ynyl)-N-methyl-1-naphthalenemethylamine hydrochloride	Cl.CN(C\\C=C\\C#CC(C)(C)C)Cc1cccc2ccccc12	InChI=1S/C21H25N.ClH/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;/h5-7,9-14H,16-17H2,1-4H3;1H/b9-5+;	Lamisil	Terbinafine HCl				wikipedia	Terbinafine;	;kegg	D02219;	;formula	C21H26ClN;	;cas	78628-80-5;	;drugbank	DB00857;	;pmid	24447130	24410098	23333217	22923986	23553036	23263751	24576265	24490976	23615773	23295582	24373912	23466900	23740211	23557842	23474809	24249898	24497012	23513554	24270026	23525604	22297749	22873754	23057672	23722995	23718650;	;reaxys	5660449
chebi:30444				polane		polane	[H][Po][H]	dihydridopolonium	H2Po	InChI=1S/Po.2H	OFSDTGZOZPQDCK-UHFFFAOYSA-N	211.01588	[PoH2]	dihydrogen polonide				gmelin	25163	169602;	;formula	H2Po
chebi:36057				crinan		BTBHTKZYHPDQSN-HZPDHXFCSA-N	InChI=1S/C16H19NO2/c1-2-4-16-5-6-17(15(16)3-1)9-11-7-13-14(8-12(11)16)19-10-18-13/h7-8,15H,1-6,9-10H2/t15-,16-/m1/s1	crinan	C16H19NO2	[H][C@@]12CCCC[C@]11CC[N@]2Cc2cc3OCOc3cc12	257.32760				beilstein	89796	6149358;	;formula	C16H19NO2
chebi:131044				(3R)-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-2-(1-oxopropyl)-N-(2-thiazolyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		528.624	InChI=1S/C29H28N4O4S/c1-3-25(35)33-17-20-16-22(28(36)32-29-30-12-14-38-29)31-27(26(20)23(33)11-13-34)19-8-6-7-18(15-19)21-9-4-5-10-24(21)37-2/h4-10,12,14-16,23,34H,3,11,13,17H2,1-2H3,(H,30,32,36)/t23-/m1/s1	FMPTZOOOLDOBNB-HSZRJFAPSA-N	C29H28N4O4S	CCC(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC=C4OC)C(=O)NC5=NC=CS5				lincs	LSM-42592;	;formula	C29H28N4O4S
chebi:124030				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-tetrazolyl)acetamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	C28H34F3N7O4	RGXHKJAVIOAWHC-CEYNDMKZSA-N	589.610	InChI=1S/C28H34F3N7O4/c1-18-12-38(19(2)16-39)27(41)11-21-10-23(33-26(40)15-37-17-32-34-35-37)8-9-24(21)42-25(18)14-36(3)13-20-4-6-22(7-5-20)28(29,30)31/h4-10,17-19,25,39H,11-16H2,1-3H3,(H,33,40)/t18-,19+,25-/m0/s1				lincs	LSM-35472;	;formula	C28H34F3N7O4
chebi:34742				Erythromycin stearate		C37H67NO13.C18H36O2	Erythromycin stearate				cas	643-22-1;	;kegg	D02184;	;formula	C37H67NO13.C18H36O2
chebi:24766				iditol		C6H14O6	iditol	Idit	rel-(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol		chebi:24583		beilstein	1721910;	;formula	C6H14O6
chebi:3443				caryoptin		492.55860	(1R,2S,4aS,5R,6S,8R,8aS)-8a-[(acetyloxy)methyl]-5,6-dimethyl-5-[(2R,3aR,6aR)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxirane]-2,8-diyl diacetate	InChI=1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18-,19-,20-,21+,22+,23+,24+,25+,26+/m0/s1	QVORLEZTALRJNW-JYGGJEPESA-N	C26H36O9	C[C@H]1C[C@@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@H](CC[C@H](OC(C)=O)[C@]22CO2)[C@]1(C)[C@H]1C[C@@H]2C=CO[C@@H]2O1		chebi:133131	chebi:47622		cas	50645-63-1;	;kegg	C09070;	;knapsack	C00003411;	;formula	C26H36O9;	;reaxys	1336428
chebi:104716				1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C	C31H43F3N4O5	608.693	GMYAYTAKTSTYEI-QBMQIYCRSA-N	InChI=1S/C31H43F3N4O5/c1-20-17-38(21(2)19-39)29(40)26-16-25(36-30(41)35-24-11-9-23(10-12-24)31(32,33)34)13-14-27(26)43-22(3)8-6-7-15-42-28(20)18-37(4)5/h9-14,16,20-22,28,39H,6-8,15,17-19H2,1-5H3,(H2,35,36,41)/t20-,21+,22-,28-/m0/s1		chebi:24995		lincs	LSM-16079;	;formula	C31H43F3N4O5
chebi:126194				N-[(3R,9S,10S)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		XJDNFUDAKLJUOC-QAZWXMQQSA-N	InChI=1S/C34H52N4O7S/c1-25-22-38(26(2)24-39)34(41)30-21-28(35-33(40)16-12-19-36(4)5)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-37(6)46(42,43)29-14-8-7-9-15-29/h7-9,14-15,17-18,21,25-27,32,39H,10-13,16,19-20,22-24H2,1-6H3,(H,35,40)/t25-,26-,27+,32+/m0/s1	660.867	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3	C34H52N4O7S		chebi:24995		lincs	LSM-37761;	;formula	C34H52N4O7S
chebi:121155				5-(2-fluorophenyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione		C26H27FN2O5	InChI=1S/C26H27FN2O5/c1-16-14-18-15-17(6-7-21(18)34-16)24(30)22-23(19-4-2-3-5-20(19)27)29(26(32)25(22)31)9-8-28-10-12-33-13-11-28/h2-7,15-16,22-23H,8-14H2,1H3	466.502	XSHLCDBIVRVQGJ-UHFFFAOYSA-N	CC1CC2=C(O1)C=CC(=C2)C(=O)C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC=CC=C5F				lincs	LSM-32598;	;formula	C26H27FN2O5
chebi:125499				(2S)-N-[(3R)-1-(2-amino-2-oxoethyl)-2-oxo-3-pyrrolidinyl]-2-pyrrolidinecarboxamide		C1C[C@H](NC1)C(=O)N[C@@H]2CCN(C2=O)CC(=O)N	InChI=1S/C11H18N4O3/c12-9(16)6-15-5-3-8(11(15)18)14-10(17)7-2-1-4-13-7/h7-8,13H,1-6H2,(H2,12,16)(H,14,17)/t7-,8+/m0/s1	254.286	C11H18N4O3	QXHVGEXNEZRSGG-JGVFFNPUSA-N		chebi:16670		lincs	LSM-37003;	;formula	C11H18N4O3
chebi:28857		chebi:6398	chebi:20029		(Z)-hex-3-en-1-ol		Leaf alcohol	3-Hexen-1-ol, (Z)-	(3Z)-3-Hexen-1-ol	cis-3-Hexen-1-ol	100.159	(3Z)-hex-3-en-1-ol	UFLHIIWVXFIJGU-ARJAWSKDSA-N	C6H12O	InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-	CC/C=C\\CCO	Blatteralkohol		chebi:15734		wikipedia	Cis-3-Hexen-1-ol;	;kegg	C08492;	;hmdb	HMDB30003;	;formula	C6H12O;	;lipid_maps_instance	LMFA05000059;	;cas	928-96-1;	;metacyc	CIS-3-HEXENOL;	;pmid	24301200	23923622	23749439	23678819;	;knapsack	C00000356;	;reaxys	1719712
chebi:107737				sphingomyelin d18:1/26:0		sphingomyelin C26:0	C49H99N2O6P	[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*	843.29390		chebi:72538	chebi:17636		formula	C49H99N2O6P
chebi:115401				1-(3,5-dimethyl-4-isoxazolyl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C26H39N5O5/c1-8-11-31-13-16(2)23(34-7)14-30(6)25(32)21-10-9-20(12-22(21)35-15-17(31)3)27-26(33)28-24-18(4)29-36-19(24)5/h9-10,12,16-17,23H,8,11,13-15H2,1-7H3,(H2,27,28,33)/t16-,17-,23+/m0/s1	501.619	C26H39N5O5	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@@H]1C)C)OC)C	UPIUFFQPNYDCFX-HKARXFIJSA-N		chebi:24995		lincs	LSM-26858;	;formula	C26H39N5O5
chebi:53231				poly(ethylene imine)		PEI	polyethyleneimine	polyethylene imine	poly-ethylene imine	poly(ethyleneimine)	(C2H5N)n	poly(iminoethylene)				formula	(C2H5N)n
chebi:33763				trionate		aldotrionates	trionates	trionate		chebi:22299		
chebi:125719				(2S)-2-[(4S,5R)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		471.614	InChI=1S/C25H33N3O4S/c1-5-14-27(4)17-24-19(2)16-28(20(3)18-29)33(30,31)25-9-8-22(15-23(25)32-24)7-6-21-10-12-26-13-11-21/h8-13,15,19-20,24,29H,5,14,16-18H2,1-4H3/t19-,20-,24-/m0/s1	C25H33N3O4S	CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC3=CC=NC=C3)[C@@H](C)CO)C	OLEULROXDBOBLY-SKPFHBQLSA-N		chebi:35618		lincs	LSM-37288;	;formula	C25H33N3O4S
chebi:93867				2-thiophenecarboxylic acid [3-(4-methoxy-4-oxobutyl)-7-methyl-6,8-dioxo-2-phenyl-7-isoquinolinyl] ester		477.531	CC1(C(=O)C=C2C=C(N(C=C2C1=O)C3=CC=CC=C3)CCCC(=O)OC)OC(=O)C4=CC=CS4	C26H23NO6S	CEQQMHJEJHSRJU-UHFFFAOYSA-N	InChI=1S/C26H23NO6S/c1-26(33-25(31)21-11-7-13-34-21)22(28)15-17-14-19(10-6-12-23(29)32-2)27(16-20(17)24(26)30)18-8-4-3-5-9-18/h3-5,7-9,11,13-16H,6,10,12H2,1-2H3				lincs	LSM-4441;	;formula	C26H23NO6S
chebi:102812				N-[(5R,6S,9R)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		InChI=1S/C29H45N3O4/c1-20-16-32(17-22-9-6-5-7-10-22)21(2)19-36-26-15-24(30-28(33)23-11-8-12-23)13-14-25(26)29(34)31(3)18-27(20)35-4/h13-15,20-23,27H,5-12,16-19H2,1-4H3,(H,30,33)/t20-,21+,27-/m0/s1	499.686	ZYUAJIZJWFLNII-ISCCLHIJSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCCCC4	C29H45N3O4		chebi:24995		lincs	LSM-14158;	;formula	C29H45N3O4
chebi:18249		chebi:4824	chebi:14213		ergosta-5,7,22,24(28)-tetraen-3beta-ol		5,7,22,24(28)-Ergostatetraenol	Ergosta-5,7,22,24(28)-tetraen-3beta-ol	Ergosta-5,7,22,24(241)-tetraen-3beta-ol	394.63248	ergosta-5,7,22,24(28)-tetraen-3beta-ol	InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+/t20-,22+,24-,25+,26+,27+,28-/m1/s1	(22E)-ergosta-5,7,22,24(28)-tetraen-3beta-ol	C28H42O	[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\C(=C)C(C)C	SQFQJKZSFOZDJY-CVGLIYDESA-N	(22E)-24-methylcholesta-5,7,22,24(24(1))-tetraen-3beta-ol	Ergosta-5,7,22,24(24(1))-tetraen-3beta-ol		chebi:35348		beilstein	2397531;	;kegg	C05440;	;formula	C28H42O
chebi:93169				5-(4-chlorophenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine		CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)Cl	C14H9ClN6S2	360.847	UFJAIMORMYXBTD-UHFFFAOYSA-N	InChI=1S/C14H9ClN6S2/c1-21-14(18-19-20-21)23-13-11-10(6-22-12(11)16-7-17-13)8-2-4-9(15)5-3-8/h2-7H,1H3		chebi:35683		lincs	LSM-3486;	;formula	C14H9ClN6S2
chebi:79674				3-Acetyl-5alpha-androst-2-en-17beta-ol		C21H32O2	CC(=O)C1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C1	WMGRPBXJTKDUHJ-BPSSIEEOSA-N	316.47760	InChI=1S/C21H32O2/c1-13(22)14-8-10-20(2)15(12-14)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h8,15-19,23H,4-7,9-12H2,1-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1				kegg	C15156;	;formula	C21H32O2
chebi:125744				(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		XAIVFDZMYNDCMN-HQKZVIGLSA-N	C28H47N3O4	InChI=1S/C28H47N3O4/c1-20-16-31(21(2)19-32)28(33)25-15-24(29(4)5)12-13-26(25)35-22(3)9-7-8-14-34-27(20)18-30(6)17-23-10-11-23/h12-13,15,20-23,27,32H,7-11,14,16-19H2,1-6H3/t20-,21+,22+,27-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3CC3	489.692		chebi:24995		lincs	LSM-37313;	;formula	C28H47N3O4
chebi:114036				(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@H]1CNC)[C@H](C)CO	C22H29N3O4	399.484	InChI=1S/C22H29N3O4/c1-14-12-25(15(2)13-26)22(27)19-9-17(16-5-7-18(28-4)8-6-16)10-24-21(19)29-20(14)11-23-3/h5-10,14-15,20,23,26H,11-13H2,1-4H3/t14-,15-,20+/m1/s1	KUOLKNDJLDMVPT-SXGZJXTBSA-N				lincs	LSM-25468;	;formula	C22H29N3O4
chebi:75860				(3R)-citramalyl-CoA		897.63300	InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26-/m1/s1	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)C(O)=O	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3R)-3-carboxy-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(3R)-citramalyl-coenzyme A	C26H42N7O20P3S	D-citramalyl-CoA	XYGOWHUIVNMEIA-FCVHJOHKSA-N		chebi:15457		pmid	16952935;	;formula	C26H42N7O20P3S;	;metacyc	CPD-9414
chebi:58630				N-methylanthraniloyl-CoA(4-)		896.65000	CNc1ccccc1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C29H39N8O17P3S	N-methylanthraniloyl-CoA	N-methylanthraniloyl-coenzyme A(4-)	DYCZFHXLKCLDQL-SXQYHYLKSA-J	N-methylanthraniloyl-CoA tetraanion	InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/p-4/t18-,21-,22-,23+,27-/m1/s1	3'-phosphonatoadenosine 5'-{3-[3-hydroxy-2,2-dimethyl-4-({3-[(2-{[2-(methylamino)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	S-(2-aminobenzoyl)-CoA(4-)		chebi:58342		formula	C29H39N8O17P3S
chebi:88980				TG(18:1(11Z)/18:0/18:1(9Z))[iso6]		InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19,22,26,29,54H,4-18,20-21,23-25,27-28,30-53H2,1-3H3/b22-19-,29-26-/t54-/m1/s1	TG(18:1w7/18:0/18:1w9)	TG(18:1n7/18:0/18:1n9)	Triacylglycerol	C57H106O6	TAG(54:2)	Tracylglycerol(18:1w7/18:0/18:1w9)	KJYGXQGWSAFIIC-YJXPJEBPSA-N	Tracylglycerol(18:1/18:0/18:1)	(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(octadecanoyloxy)propyl (11Z)-octadec-11-enoate	Tracylglycerol(18:1n7/18:0/18:1n9)	887.450	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\CCCCCCCC)=O	TAG(18:1w7/18:0/18:1w9)	TG(54:2)	TAG(18:1/18:0/18:1)	TG(18:1/18:0/18:1)	Triglyceride	TAG(18:1n7/18:0/18:1n9)	Tracylglycerol(54:2)	1-Vaccenoyl-2-stearoyl-3-oleoyl-glycerol		chebi:17855		hmdb	HMDB10446;	;pmid	20671299;	;formula	C57H106O6
chebi:95301				N-(4,5-dihydrothiazol-2-yl)-3-(4-methylphenyl)-2-propenamide		246.330	C13H14N2OS	CC1=CC=C(C=C1)C=CC(=O)NC2=NCCS2	UHKBQVSZRYZCSE-UHFFFAOYSA-N	InChI=1S/C13H14N2OS/c1-10-2-4-11(5-3-10)6-7-12(16)15-13-14-8-9-17-13/h2-7H,8-9H2,1H3,(H,14,15,16)				lincs	LSM-6651;	;formula	C13H14N2OS
chebi:51938				coumarin 460		AFYCEAFSNDLKSX-UHFFFAOYSA-N	231.29032	CCN(CC)c1ccc2c(C)cc(=O)oc2c1	C14H17NO2	InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3	Coumarin 47	4-Methyl-7-(diethylamino)coumarin	Coumarin 1	7-(diethylamino)-4-methyl-2H-chromen-2-one				cas	91-44-1;	;beilstein	193303;	;formula	C14H17NO2
chebi:71089				N-icosadienoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	C43H79NO8	1-O-beta-D-glucosyl-N-eicosadienoyl-15-methylhexadecasphing-4-enine	1-O-beta-D-glucosyl-N-icosadienoyl-15-methylhexadecasphing-4-enine	N-eicosadienoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		chebi:70815		formula	C43H79NO8
chebi:99410				N-[(2R,3S)-4-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		InChI=1S/C25H34N2O7S/c1-17-6-9-21(10-7-17)35(30,31)27(19(3)15-28)13-18(2)24(32-5)14-26(4)25(29)20-8-11-22-23(12-20)34-16-33-22/h6-12,18-19,24,28H,13-16H2,1-5H3/t18-,19-,24-/m0/s1	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H](C)[C@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC)[C@@H](C)CO	XFQUVXMASIHRAZ-JXQFQVJHSA-N	506.614	C25H34N2O7S		chebi:35358		lincs	LSM-10789;	;formula	C25H34N2O7S
chebi:117221				7-[(3-chlorophenyl)methylthio]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one		CC1=NN=C2N(C1=O)N=C(S2)SCC3=CC(=CC=C3)Cl	324.812	LYTZFYGVCIXOGQ-UHFFFAOYSA-N	InChI=1S/C12H9ClN4OS2/c1-7-10(18)17-11(15-14-7)20-12(16-17)19-6-8-3-2-4-9(13)5-8/h2-5H,6H2,1H3	C12H9ClN4OS2		chebi:35683		lincs	LSM-28670;	;formula	C12H9ClN4OS2
chebi:124548				1-cyclohexyl-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C30H43N5O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	LAFJJERUKAEPKL-DQCZWYHMSA-N	537.695	InChI=1S/C30H43N5O4/c1-21-17-35(22(2)20-36)29(37)16-24-15-26(33-30(38)32-25-7-5-4-6-8-25)9-10-27(24)39-28(21)19-34(3)18-23-11-13-31-14-12-23/h9-15,21-22,25,28,36H,4-8,16-20H2,1-3H3,(H2,32,33,38)/t21-,22-,28-/m1/s1		chebi:35618		lincs	LSM-35990;	;formula	C30H43N5O4
chebi:133241				omega-carboxyacyl-CoA(5-)		omega-dicarboxyl-CoA	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)*C([O-])=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	834.516	C23H31N7O19P3SR				formula	C23H31N7O19P3SR
chebi:114341				LSM-25801		C16H15N3O4S	YCHAIDHGHWLUFS-UHFFFAOYSA-N	InChI=1S/C16H15N3O4S/c1-7-10(15(22)23-2)11(8-3-5-9(20)6-4-8)12-13(17-7)18-16(24)19-14(12)21/h3-6,10-11,20H,1-2H3,(H2,18,19,21,24)	CC1=NC2=C(C(C1C(=O)OC)C3=CC=C(C=C3)O)C(=O)NC(=S)N2	345.375				lincs	LSM-25801;	;formula	C16H15N3O4S
chebi:92513				3-furanyl-[4-[2-(4-methoxyphenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone		479.531	C28H25N5O3	InChI=1S/C28H25N5O3/c1-35-23-9-7-21(8-10-23)25-17-26-29-24(20-5-3-2-4-6-20)18-27(33(26)30-25)31-12-14-32(15-13-31)28(34)22-11-16-36-19-22/h2-11,16-19H,12-15H2,1H3	COC1=CC=C(C=C1)C2=NN3C(=C2)N=C(C=C3N4CCN(CC4)C(=O)C5=COC=C5)C6=CC=CC=C6	QPGNQMAWRUPJPY-UHFFFAOYSA-N				lincs	LSM-2639;	;formula	C28H25N5O3
chebi:91276				saintopin		CGFVUVWMYIHGHS-UHFFFAOYSA-N	338.268	1,3,8,10,11-pentahydroxy-5,12-naphthacenedione	C18H10O7	C12=C(C(=C3C(=C1)C=C(C=C3O)O)O)C(C4=C(C2=O)C=C(C=C4O)O)=O	1,3,8,10,11-pentahydroxytetracene-5,12-dione	InChI=1S/C18H10O7/c19-7-1-6-2-9-15(17(24)13(6)11(21)4-7)18(25)14-10(16(9)23)3-8(20)5-12(14)22/h1-5,19-22,24H		chebi:51286		cas	131190-63-1;	;pmid	7890748	17017857	7961822	2175304	8625310	1646001;	;formula	C18H10O7;	;reaxys	6664222
chebi:41692				3-(2,4-dioxo-2,3,4,5,6,7-hexahydro-1H-cyclopenta[d]pyrimidin-1-yl)-L-alanine		C10H13N3O4	VSGUEKZRMJVQOH-LURJTMIESA-N	InChI=1S/C10H13N3O4/c11-6(9(15)16)4-13-7-3-1-2-5(7)8(14)12-10(13)17/h6H,1-4,11H2,(H,15,16)(H,12,14,17)/t6-/m0/s1	[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])n1c2c(c(=O)n([H])c1=O)C([H])([H])C([H])([H])C2([H])[H]	239.22804	3-(2,4-dioxo-2,3,4,5,6,7-hexahydro-1H-cyclopenta[d]pyrimidin-1-yl)-L-alanine		chebi:83822		pdbechem	CPW;	;formula	C10H13N3O4
chebi:107319				5-(4-ethoxyanilino)-2-thiophen-2-yl-4-oxazolecarbonitrile		FMTSGSSQHGVHDZ-UHFFFAOYSA-N	311.360	InChI=1S/C16H13N3O2S/c1-2-20-12-7-5-11(6-8-12)18-15-13(10-17)19-16(21-15)14-4-3-9-22-14/h3-9,18H,2H2,1H3	C16H13N3O2S	CCOC1=CC=C(C=C1)NC2=C(N=C(O2)C3=CC=CS3)C#N				lincs	LSM-18673;	;formula	C16H13N3O2S
chebi:112802				4-(dimethylsulfamoyl)benzoic acid [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] ester		JYTPKLIVMPOFST-UHFFFAOYSA-N	418.422	C19H18N2O7S	InChI=1S/C19H18N2O7S/c1-21(2)29(25,26)14-6-3-12(4-7-14)19(24)28-10-16(22)13-5-8-17-15(9-13)20-18(23)11-27-17/h3-9H,10-11H2,1-2H3,(H,20,23)	CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)OCC(=O)C2=CC3=C(C=C2)OCC(=O)N3				lincs	LSM-24212;	;formula	C19H18N2O7S
chebi:118520				N-[(2-fluorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]-2-oxanyl]acetamide		InChI=1S/C22H27FN2O6S/c1-30-16-6-9-18(10-7-16)32(28,29)25-20-11-8-17(31-21(20)14-26)12-22(27)24-13-15-4-2-3-5-19(15)23/h2-7,9-10,17,20-21,25-26H,8,11-14H2,1H3,(H,24,27)/t17-,20+,21+/m0/s1	466.525	BEKOLHWPUBERJD-IOMROCGXSA-N	C22H27FN2O6S	COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCC3=CC=CC=C3F				lincs	LSM-29969;	;formula	C22H27FN2O6S
chebi:3242		chebi:145838		butorphanol		327.46050	17-(cyclobutylmethyl)morphinan-3,14-diol	(-)-N-cyclobutylmethyl-3,14-dihydroxymorphinan	(-)-17-(cyclobutylmethyl)morphinan-3,14-diol	IFKLAQQSCNILHL-QHAWAJNXSA-N	BUTORPHANOL	butorfanol	butorphanolum	InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1	Butorphanol	(-)-butorphanol	C21H29NO2	butorphanol	Oc1ccc2C[C@H]3N(CC[C@@]4(CCCC[C@@]34O)c2c1)CC1CCC1				wikipedia	Butorphanol;	;beilstein	8134188;	;kegg	D03197	C06863;	;formula	327.46050	C21H29NO2;	;drugbank	DB00611;	;cas	42408-82-2;	;patent	DE2243961	US3819635	US3775414;	;pmid	6796691	7192744	6166748	6114178	6767032
chebi:110466				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		JUGVVXKOEIJUBH-OEWSYVFNSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	InChI=1S/C27H32N2O5/c1-16(18-5-3-2-4-6-18)28-26(32)14-20-13-22-21-12-19(29-25(31)11-17-7-8-17)9-10-23(21)34-27(22)24(15-30)33-20/h2-6,9-10,12,16-17,20,22,24,27,30H,7-8,11,13-15H2,1H3,(H,28,32)(H,29,31)/t16-,20-,22+,24-,27-/m1/s1	464.554	C27H32N2O5				lincs	LSM-21913;	;formula	C27H32N2O5
chebi:67759				(-)-duryne F		C32H52O2	468.75410	(3R,4E,15Z,28S,29Z)-dotriaconta-4,15,29-triene-1,31-diyne-3,28-diol	VIAGOLXCGUWNRZ-INHMWYDMSA-N	O[C@@H](CCCCCCCCCCC\\C=C/CCCCCCCCC\\C=C\\[C@@H](O)C#C)\\C=C/C#C	InChI=1S/C32H52O2/c1-3-5-28-32(34)30-27-25-23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-24-26-29-31(33)4-2/h1-2,5-7,26,28-29,31-34H,8-25,27,30H2/b7-6-,28-5-,29-26+/t31-,32+/m0/s1		chebi:73477	chebi:59831	chebi:35681		pmid	21534590;	;formula	C32H52O2;	;reaxys	21556539
chebi:4929				Euparotin		ADBOAFOIAMBXJT-WBNZXOOCSA-N	376.401	C20H24O7	C\\C=C(\\C)C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@H](O)C=C(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12	Euparotin	InChI=1S/C20H24O7/c1-5-9(2)17(22)26-13-7-19(8-25-19)15-12(21)6-10(3)20(15,24)16-14(13)11(4)18(23)27-16/h5-6,12-16,21,24H,4,7-8H2,1-3H3/b9-5-/t12-,13-,14-,15+,16+,19+,20-/m1/s1		chebi:37667		cas	10191-01-2;	;kegg	C09434;	;knapsack	C00003272;	;formula	C20H24O7
chebi:113077				2-[[4-(1-pyrrolidinylsulfonyl)phenyl]hydrazinylidene]propanedinitrile		303.341	C13H13N5O2S	WYXJIZQQZBKFTN-UHFFFAOYSA-N	C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)NN=C(C#N)C#N	InChI=1S/C13H13N5O2S/c14-9-12(10-15)17-16-11-3-5-13(6-4-11)21(19,20)18-7-1-2-8-18/h3-6,16H,1-2,7-8H2		chebi:35358		lincs	LSM-24487;	;formula	C13H13N5O2S
chebi:96114				1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-pyridinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C27H31N5O4/c1-18-15-32(19(2)17-33)26(34)23-12-21(20-8-7-11-28-13-20)14-29-25(23)36-24(18)16-31(3)27(35)30-22-9-5-4-6-10-22/h4-14,18-19,24,33H,15-17H2,1-3H3,(H,30,35)/t18-,19+,24+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CC=C3)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO	BUQVOPHSTBMFAQ-IMWIBFENSA-N	489.567	C27H31N5O4				lincs	LSM-7493;	;formula	C27H31N5O4
chebi:43765				3-fluoro-5-morpholin-4-yl-N-[3-(2-pyridin-4-ylethyl)-1H-indol-5-yl]benzamide		C26H25FN4O2	3-fluoro-5-morpholin-4-yl-N-[3-(2-pyridin-4-ylethyl)-1H-indol-5-yl]benzamide	HIUFYIOMUILESI-UHFFFAOYSA-N	InChI=1S/C26H25FN4O2/c27-21-13-20(14-23(15-21)31-9-11-33-12-10-31)26(32)30-22-3-4-25-24(16-22)19(17-29-25)2-1-18-5-7-28-8-6-18/h3-8,13-17,29H,1-2,9-12H2,(H,30,32)	444.50086	[H]N(C(=O)c1c([H])c(F)c([H])c(c1[H])N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])c1c([H])c([H])c2n([H])c([H])c(c2c1[H])C([H])([H])C([H])([H])c1c([H])c([H])nc([H])c1[H]		chebi:22702		pdbechem	LI2;	;formula	C26H25FN4O2
chebi:57393				sinapoyl-CoA(4-)		969.69700	RBFUWESMWRUGFY-GSNIOFLCSA-J	sinapoyl-CoA	COc1cc(\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)cc(OC)c1O	InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-4/b6-5+/t20-,25-,26-,27+,31-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	C32H42N7O20P3S		chebi:58342		formula	C32H42N7O20P3S
chebi:118074				2-[(2R,5S,6S)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(4-phenylphenyl)acetamide		InChI=1S/C26H30N4O5/c1-16-25(17(2)35-30-16)29-26(33)28-22-13-12-21(34-23(22)15-31)14-24(32)27-20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,21-23,31H,12-15H2,1-2H3,(H,27,32)(H2,28,29,33)/t21-,22+,23-/m1/s1	C26H30N4O5	478.541	HUTGYGSTODGUGG-XPWALMASSA-N	CC1=C(C(=NO1)C)NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4				lincs	LSM-29523;	;formula	C26H30N4O5
chebi:78975				ascr#37		(2E,20R)-20-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]henicos-2-enoic acid	20R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-henicosenoic acid	IRXQRQDBIJEMEI-OQERHXAMSA-N	470.68230	InChI=1S/C27H50O6/c1-22(32-27-25(29)21-24(28)23(2)33-27)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26(30)31/h18,20,22-25,27-29H,3-17,19,21H2,1-2H3,(H,30,31)/b20-18+/t22-,23+,24-,25-,27-/m1/s1	C27H50O6	C[C@H](CCCCCCCCCCCCCCCC\\C=C\\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O		chebi:79020		smid	ascr%2337%0D;	;cas	1355681-89-8;	;pmid	22239548;	;formula	C27H50O6;	;reaxys	22233509
chebi:28434		chebi:9099	chebi:26639		Selenomethionine se-oxide		KGXZPWNBFWCDRF-UHFFFAOYSA-N	Selenomethionine se-oxide	C5H11NO3Se	InChI=1S/C5H11NO3Se/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)	selenomethionine Se-oxide	C[Se](=O)CCC(N)C(O)=O	212.10578				pdbechem	MSO;	;kegg	C05708;	;formula	C5H11NO3Se
chebi:99535				2-[(1R,3S,4aR,9aS)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(phenylmethyl)acetamide		C28H29N3O5	487.548	HYQMBLXITOJPAN-BBVYRSAVSA-N	InChI=1S/C28H29N3O5/c32-17-25-27-23(14-21(35-25)15-26(33)29-16-18-7-3-1-4-8-18)22-13-20(11-12-24(22)36-27)31-28(34)30-19-9-5-2-6-10-19/h1-13,21,23,25,27,32H,14-17H2,(H,29,33)(H2,30,31,34)/t21-,23+,25+,27-/m0/s1	C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4)CO)CC(=O)NCC5=CC=CC=C5				lincs	LSM-10914;	;formula	C28H29N3O5
chebi:81607				cis-3,4-Phenanthrenedihydrodiol-4-carboxylate		WBAZPUVNIAXCFM-IUODEOHRSA-N	C15H12O4	InChI=1S/C15H12O4/c16-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)15(12,19)14(17)18/h1-8,12,16,19H,(H,17,18)/t12-,15-/m1/s1	256.25340	O[C@@H]1C=Cc2ccc3ccccc3c2[C@@]1(O)C(O)=O		chebi:25962		kegg	C18256;	;formula	C15H12O4
chebi:98401				N-[(1S,3S,4aS,9aR)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide		C26H31N3O5	465.542	C1CCC(CC1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	CCIDSNZUNACLPU-YALMDMJRSA-N	InChI=1S/C26H31N3O5/c30-15-23-25-21(12-19(33-23)13-24(31)28-17-6-2-1-3-7-17)20-11-18(8-9-22(20)34-25)29-26(32)16-5-4-10-27-14-16/h4-5,8-11,14,17,19,21,23,25,30H,1-3,6-7,12-13,15H2,(H,28,31)(H,29,32)/t19-,21-,23-,25+/m0/s1				lincs	LSM-9780;	;formula	C26H31N3O5
chebi:100963				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		530.570	InChI=1S/C30H30N2O7/c1-17(18-5-3-2-4-6-18)31-28(34)14-21-13-23-22-12-20(8-10-24(22)39-29(23)27(15-33)38-21)32-30(35)19-7-9-25-26(11-19)37-16-36-25/h2-12,17,21,23,27,29,33H,13-16H2,1H3,(H,31,34)(H,32,35)/t17-,21+,23+,27+,29-/m1/s1	C30H30N2O7	PKVMSJKEIKOOIO-FQTZSRFZSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6				lincs	LSM-12336;	;formula	C30H30N2O7
chebi:36243				propanoate ester		73.071	propanoate ester	propanoate esters	C3H5O2R	C(CC)(=O)O*	a propanoate ester		chebi:33308		formula	C3H5O2R
chebi:83963				2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-4-O-sulfonato-D-galactopyranose(2-)		BWBRFVRXCBBDEH-ZTVLJYEESA-L	InChI=1S/C14H21NO14S/c1-4(17)15-8-11(10(29-30(23,24)25)7(3-16)26-13(8)22)28-14-9(19)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1	C14H19NO14S	4-deoxy-beta-D-gluc-4-enuronosyl-(1->3)-N-acetyl-D-galactosamine 4-sulfate	457.36500	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O	2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-4-O-sulfonato-D-galactopyranose		chebi:58958	chebi:63551	chebi:35757		formula	C14H19NO14S
chebi:3987				Cyclamin		C58H94O27	1223.353	Cyclamin	C[C@@]1(CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1)C=O	JPEQATLMKATGAQ-JOONIPAFSA-N	InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-45(84-49-43(74)40(71)36(67)26(18-60)79-49)38(69)28(21-76-50)81-51-46(85-47-41(72)34(65)24(63)20-75-47)44(37(68)27(19-61)80-51)83-48-42(73)39(70)35(66)25(17-59)78-48/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47+,48+,49+,50+,51+,53+,54+,55-,56+,57-,58+/m1/s1				cas	23643-76-7;	;kegg	C08938;	;knapsack	C00003512;	;formula	C58H94O27
chebi:93690				N-[4-[[4-(4-acetylphenyl)-1-piperazinyl]sulfonyl]phenyl]acetamide		401.481	CMDLNIAPTUBXRA-UHFFFAOYSA-N	CC(=O)C1=CC=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C	C20H23N3O4S	InChI=1S/C20H23N3O4S/c1-15(24)17-3-7-19(8-4-17)22-11-13-23(14-12-22)28(26,27)20-9-5-18(6-10-20)21-16(2)25/h3-10H,11-14H2,1-2H3,(H,21,25)		chebi:76224		lincs	LSM-4170;	;formula	C20H23N3O4S
chebi:83300				(2S,6S)-4-dodecyl-2,6-dimethylmorpholine		(2S,trans)-4-dodecyl-2,6-dimethylmorpholine	C18H37NO	283.49250	(S,S)-4-dodecyl-2,6-dimethylmorpholine	InChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-17(2)20-18(3)16-19/h17-18H,4-16H2,1-3H3/t17-,18-/m0/s1	SBUKOHLFHYSZNG-ROUUACIJSA-N	CCCCCCCCCCCCN1CC(C)OC(C)C1		chebi:83297		formula	C18H37NO
chebi:50826				silver nanoparticle		AgNP	Ag nanoparticles	silver nanoparticles	Ag	Ag nanoparticle				wikipedia	Silver_nanoparticles;	;pmid	22128035	22148238;	;formula	Ag
chebi:78995				1,2-dipalmitoyl-sn-glycero-3-phospho-(1'D-myo-inositol-3'-phosphate)(3-)		C41H77O16P2	887.98960	SZPQTEWIRPXBTC-KFOWTEFUSA-K	InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/p-3/t33-,36+,37+,38-,39-,40-,41+/m1/s1	(2R)-2,3-bis(hexadecanoyloxy)propyl (1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonatooxy)cyclohexyl phosphate	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	1,2-dihexadecanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)		chebi:58088	chebi:78993		pmid	9811604;	;formula	C41H77O16P2;	;reaxys	7247341
chebi:71552				alpha-D-Manp-(1->6)-beta-D-Manp		C12H22O11	alpha-D-mannosyl-(1->6)-beta-D-mannose	DLRVVLDZNNYCBX-CMQCSPFPSA-N	InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11-,12+/m1/s1	alpha-D-mannopyranosyl-(1->6)-beta-D-mannopyranose	alpha-D-Man-(1->6)-beta-D-Man	6-O-alpha-D-mannosyl-beta-D-mannose	Manalpha1-6Manbeta	OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	342.29650	6-O-alpha-D-mannopyranosyl-beta-D-mannopyranose		chebi:53445		reaxys	6278824;	;formula	C12H22O11;	;pmid	19443021
chebi:57838				N-phosphonatotaurocyamine(2-)		N-phosphotaurocyamine	N-phosphonatotaurocyamine dianion	[O-]P([O-])(=O)NC(=[NH2+])NCCS([O-])(=O)=O	245.15100	InChI=1S/C3H10N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h1-2H2,(H,10,11,12)(H5,4,5,6,7,8,9)/p-2	JOYGYOHHMWVUFM-UHFFFAOYSA-L	2-{[iminio(phosphonatoamino)methyl]amino}ethanesulfonate	C3H8N3O6PS				formula	C3H8N3O6PS
chebi:35825		chebi:25149	chebi:32801		mandelic acid		DL-Mandelic acid	(RS)-Mandelic acid	Mandelsaeure	InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)	C8H8O3	hydroxy(phenyl)acetic acid	OC(C(O)=O)c1ccccc1	2-Hydroxy-2-phenylethanoic acid	2-Hydroxy-2-phenylacetic acid	IWYDHOAUDWTVEP-UHFFFAOYSA-N	152.14732	alpha-hydroxybenzeneacetic acid		chebi:49302		wikipedia	Mandelic_acid;	;beilstein	510011;	;hmdb	HMDB00703;	;gmelin	218213;	;formula	C8H8O3	152.14732;	;cas	90-64-2;	;reaxys	510011;	;pmid	24278065	22770225	4813698
chebi:131092				[(1S)-7-methoxy-1'-(4-oxanylmethyl)-2-(pyridin-4-ylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		490.638	C29H38N4O3	InChI=1S/C29H38N4O3/c1-35-23-2-3-24-25(16-23)31-28-26(19-34)33(18-21-4-10-30-11-5-21)20-29(27(24)28)8-12-32(13-9-29)17-22-6-14-36-15-7-22/h2-5,10-11,16,22,26,31,34H,6-9,12-15,17-20H2,1H3/t26-/m1/s1	XJDQGQDSIVACGX-AREMUKBSSA-N	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)CC5CCOCC5)CC6=CC=NC=C6)CO				lincs	LSM-42640;	;formula	C29H38N4O3
chebi:20834				9-ribosyl-cis-zeatin 5'-monophosphate		9-ribosyl-cis-zeatin 5'-monophosphate		chebi:20839		formula	
chebi:96073				LSM-7452		C25H32FN3O5S	InChI=1S/C25H32FN3O5S/c1-5-7-19-10-11-24-22(12-19)34-23(17(2)14-29(18(3)16-30)35(24,32)33)15-28(4)25(31)27-21-9-6-8-20(26)13-21/h5-13,17-18,23,30H,14-16H2,1-4H3,(H,27,31)/t17-,18+,23+/m1/s1	505.604	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)NC3=CC(=CC=C3)F)C)[C@@H](C)CO	PICQTSXUFYQQHP-STSQHVNTSA-N				lincs	LSM-7452;	;formula	C25H32FN3O5S
chebi:66259				torvoside H		InChI=1S/C45H74O18/c1-18(17-57-40-36(53)35(52)33(50)29(16-46)61-40)7-12-45(56)19(2)30-28(63-45)15-25-23-14-27(26-13-22(47)8-10-43(26,5)24(23)9-11-44(25,30)6)60-42-38(55)39(32(49)21(4)59-42)62-41-37(54)34(51)31(48)20(3)58-41/h18-21,23-42,46,48-56H,7-17H2,1-6H3/t18-,19-,20-,21+,23+,24-,25-,26+,27-,28-,29+,30-,31-,32+,33+,34+,35-,36+,37+,38+,39-,40+,41-,42-,43+,44-,45+/m0/s1	DPXGNIHBGKCXMA-GXBWQGRMSA-N	903.05830	C45H74O18	[H][C@]12C[C@@]3([H])[C@]4([H])C[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)[C@@]5([H])CC(=O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@](O)(CC[C@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2	(25S)-26-O-(beta-D-glucopyranosyl)-6alpha,26-dihydroxy-5alpha-spirostan-3-one 6-O-[alpha-L-rhamnopyranosyl-(1->3)-beta-D-quinovopyranoside]	(5alpha,6alpha,22R,25S)-6-{[6-deoxy-3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-22-hydroxy-3-oxofurostan-26-yl beta-D-glucopyranoside		chebi:59780	chebi:47788		pmid	16289258;	;formula	C45H74O18
chebi:68264				platensimycin A5 methyl ester		LNVBATHWLFVZRW-HURMGZDQSA-N	methyl 2,4-dihydroxy-3-({3-[(1S)-6-hydroxy-6-(hydroxymethyl)-1-methyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)benzoate	473.51550	C25H31NO8	InChI=1S/C25H31NO8/c1-23(9-8-19(30)26-20-16(28)5-4-15(21(20)31)22(32)34-2)17-6-3-14-11-24(17,10-7-18(23)29)12-25(14,33)13-27/h4-5,7,10,14,17,27-28,31,33H,3,6,8-9,11-13H2,1-2H3,(H,26,30)/t14?,17?,23-,24?,25?/m0/s1	COC(=O)c1ccc(O)c(NC(=O)CC[C@@]2(C)C3CCC4CC3(CC4(O)CO)C=CC2=O)c1O		chebi:36054	chebi:29347	chebi:3992	chebi:37407		reaxys	21394575;	;formula	C25H31NO8;	;pmid	21214253
chebi:27511		chebi:3554	chebi:23076		thevetin B		C42H66O18	InChI=1S/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40-,41+,42-/m0/s1	GZVMBXDQUQRICT-RCGIHWJFSA-N	Thevetin B	3beta-[beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-alpha-L-glucopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@@H]1O	858.96264				cas	27127-79-3;	;kegg	C12091	C08856;	;knapsack	C00003610;	;formula	C42H66O18
chebi:97491				LSM-8870		C30H36N2O4	488.619	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC(=CC=C4)O)[C@@H](C)CO	WRXJNAGTDQYTEO-SYZUXVNWSA-N	InChI=1S/C30H36N2O4/c1-21-16-32(22(2)19-33)30(35)28-14-7-6-13-27(28)26-12-5-4-10-24(26)20-36-29(21)18-31(3)17-23-9-8-11-25(34)15-23/h4-15,21-22,29,33-34H,16-20H2,1-3H3/t21-,22-,29-/m0/s1				lincs	LSM-8870;	;formula	C30H36N2O4
chebi:89054				(E)-2-Octen-1-ol		2-(E)-Octen-1-ol	(E)-Oct-2-en-1-ol	FEMA 3887	(2Z)-oct-2-en-1-ol	C8H16O	trans-2-Octenol	(E)-oct-2-enol	128.212	(E)-2-octenol	trans-2-Octen-1-ol	InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6-	OC/C=C\\CCCCC	(2E)-2-Octen-1-ol	AYQPVPFZWIQERS-SREVYHEPSA-N	trans-1-Oct-2-enol		chebi:2571		cas	18409-17-1;	;hmdb	HMDB31296;	;pmid	24421258;	;formula	C8H16O
chebi:118923				N-[3-(dimethylamino)propyl]-2-[(2S,5S,6R)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetamide		411.497	BTLHSRCDNJLGMU-JYJNAYRXSA-N	CC1=C(C(=NO1)C)NC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)NCCCN(C)C	InChI=1S/C19H33N5O5/c1-12-18(13(2)29-23-12)22-19(27)21-15-7-6-14(28-16(15)11-25)10-17(26)20-8-5-9-24(3)4/h14-16,25H,5-11H2,1-4H3,(H,20,26)(H2,21,22,27)/t14-,15-,16-/m0/s1	C19H33N5O5				lincs	LSM-30372;	;formula	C19H33N5O5
chebi:89786				DG(20:3(5Z,8Z,11Z)/20:3(5Z,8Z,11Z)/0:0)		DAG(20:3n9/20:3n9)	Diacylglycerol	VIGULOPHPJPIAO-XIUQCZDVSA-N	Diglyceride	DG(20:3w9/20:3w9)	669.030	DAG(40:6)	O(C[C@](CO)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])C(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O	DG(20:3n9/20:3n9)	Diacylglycerol(20:3n9/20:3n9)	InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,23-26,29-32,41,44H,3-16,21-22,27-28,33-40H2,1-2H3/b19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-/m0/s1	DAG(20:3/20:3)	Diacylglycerol(40:6)	(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate	1,2-Dimeadoyl-rac-glycerol	Diacylglycerol(20:3/20:3)	DAG(20:3w9/20:3w9)	DG(20:3/20:3)	DG(40:6)	C43H72O5	Diacylglycerol(20:3w9/20:3w9)		chebi:18035		hmdb	HMDB07458;	;pmid	20671299;	;formula	C43H72O5
chebi:57859				5-(3-carboxylato-3-oxoprop-1-en-1-yl)-4,6-dihydroxypyridine-2-carboxylate		InChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/p-2	5-(3-carboxy-3-oxoprop-1-en-1-yl)-4,6-dihydroxypyridine-2-carboxylate	251.14920	ATWKTZAAIUROID-UHFFFAOYSA-L	C10H5NO7	5-(3-carboxylato-3-oxoprop-1-en-1-yl)-4,6-dihydroxypyridine-2-carboxylate	[H]C(=CC(=O)C([O-])=O)c1c(O)cc(nc1O)C([O-])=O		chebi:28965		formula	C10H5NO7
chebi:115251				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4	InChI=1S/C29H36N4O5S/c1-21-17-33(18-24-10-8-9-15-30-24)22(2)20-38-27-14-13-23(31-39(35,36)25-11-6-5-7-12-25)16-26(27)29(34)32(3)19-28(21)37-4/h5-16,21-22,28,31H,17-20H2,1-4H3/t21-,22-,28-/m0/s1	552.687	C29H36N4O5S	GRFOSLOREGQSPJ-VPYPWEPUSA-N		chebi:24995		lincs	LSM-26708;	;formula	C29H36N4O5S
chebi:82003				R1128C		InChI=1S/C19H18O5/c1-9(2)3-4-10-5-11(20)6-13-16(10)19(24)17-14(18(13)23)7-12(21)8-15(17)22/h5-9,20-22H,3-4H2,1-2H3	C19H18O5	326.34320	HQIGXKMUTUJEER-UHFFFAOYSA-N	CC(C)CCc1cc(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c12		chebi:37488		cas	135161-98-7;	;kegg	C18842;	;formula	C19H18O5
chebi:4329				Daucol		CC(C)[C@H]1CC[C@]2(C)C[C@H](O)[C@]3(C)CC[C@]12O3	C15H26O2	Daucol	238.366	VLIUMVVQGMLOJG-SEBNEYGDSA-N	InChI=1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3/t11-,12+,13-,14+,15+/m1/s1				cas	887-08-1;	;kegg	C09652;	;knapsack	C00003124;	;formula	C15H26O2
chebi:57906				trans-4-hydroxycyclohexanecarboxylate		HCFRWBBJISAZNK-IZLXSQMJSA-M	O[C@H]1CC[C@@H](CC1)C([O-])=O	trans-4-hydroxycyclohexanecarboxylate anion	C7H11O3	trans-4-hydroxycyclohexanecarboxylate	143.16040	InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/p-1/t5-,6-		chebi:36059		beilstein	11063764;	;formula	C7H11O3
chebi:94586				LSM-5479		C8H17N3O7	267.237	InChI=1S/C8H17N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2,10H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1	BKWHZSFINQBEQH-GKHCUFPYSA-N	CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)[NH2+][O-]				lincs	LSM-5479;	;formula	C8H17N3O7
chebi:98203				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		KKHGDJJULHRULI-JIMJEQGWSA-N	C1=CC=C(C=C1)C(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC=C(C=C3)OC4=CC=CC=C4	C28H28N2O5	InChI=1S/C28H28N2O5/c31-19-26-25(30-28(33)21-7-3-1-4-8-21)16-15-24(35-26)17-27(32)29-18-20-11-13-23(14-12-20)34-22-9-5-2-6-10-22/h1-16,24-26,31H,17-19H2,(H,29,32)(H,30,33)/t24-,25+,26+/m0/s1	472.533		chebi:35618		lincs	LSM-9582;	;formula	C28H28N2O5
chebi:100630				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3-oxanyl]-3-pyridinecarboxamide		397.468	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3	InChI=1S/C22H27N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-8,11,13,15,18-20,26H,9-10,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18-,19+,20-/m1/s1	C22H27N3O4	YSDDRAAKFDNITG-GEALJGNFSA-N				lincs	LSM-12004;	;formula	C22H27N3O4
chebi:73873				1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine		1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine	LPC 22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0	LPC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-/t29-/m1/s1	(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-hydroxypropyl 2-(trimethylammonio)ethyl phosphate	lysophosphatidylcholine(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	1-Docosahexaenoyl-glycero-3-phosphocholine	[C@@H](COC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(COP(OCC[N+](C)(C)C)(=O)[O-])O	C30H50NO7P	LSOWKZULVQWMLY-APPDJCNMSA-N	Lyso(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	567.695	LysoPC 22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0		chebi:131986		hmdb	HMDB10404;	;reaxys	7238344;	;formula	C30H50NO7P;	;lipid_maps_instance	LMGP01050056
chebi:132588				phosphatidylcholine P-36:5		309.253	GPCho(P-36:5)	PC P-36:5	Phosphatidylcholine(P-36:5)	PC(P-36:5)	C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*	C44H78NO7P		chebi:17810		formula	C44H78NO7P
chebi:120584				3,4-dimethoxy-N-[[2-(4-morpholinyl)-4-phenyl-5-thiazolyl]methylideneamino]benzamide		C23H24N4O4S	InChI=1S/C23H24N4O4S/c1-29-18-9-8-17(14-19(18)30-2)22(28)26-24-15-20-21(16-6-4-3-5-7-16)25-23(32-20)27-10-12-31-13-11-27/h3-9,14-15H,10-13H2,1-2H3,(H,26,28)	COC1=C(C=C(C=C1)C(=O)NN=CC2=C(N=C(S2)N3CCOCC3)C4=CC=CC=C4)OC	452.528	IESDEJUEOADSNF-UHFFFAOYSA-N		chebi:51681		lincs	LSM-32027;	;formula	C23H24N4O4S
chebi:102078				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]ethyl]-3-oxanyl]-3-pyridinecarboxamide		466.454	C22H25F3N4O4	InChI=1S/C22H25F3N4O4/c23-22(24,25)15-3-5-16(6-4-15)28-21(32)27-11-9-17-7-8-18(19(13-30)33-17)29-20(31)14-2-1-10-26-12-14/h1-6,10,12,17-19,30H,7-9,11,13H2,(H,29,31)(H2,27,28,32)/t17-,18+,19-/m1/s1	JHFKDWZHMFMOKL-CEXWTWQISA-N	C1C[C@@H]([C@H](O[C@H]1CCNC(=O)NC2=CC=C(C=C2)C(F)(F)F)CO)NC(=O)C3=CN=CC=C3				lincs	LSM-13438;	;formula	C22H25F3N4O4
chebi:57768				4-coumaroylshikimate		4-coumaroylshikimate(1-)	4-coumaroylshikimate anion	319.28610	GVECSFFLZYNEBO-PDXJTRCTSA-M	trans-4-coumaroylshikimate	InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/p-1/b6-3+/t12-,13-,15-/m1/s1	O[C@@H]1C=C(C[C@@H](OC(=O)\\C=C\\c2ccc(O)cc2)[C@@H]1O)C([O-])=O	(3R,4R,5R)-3,4-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohex-1-ene-1-carboxylate	C16H15O7		chebi:36059		formula	C16H15O7
chebi:2183				6-Deoxyjacareubin		310.301	CC1(C)Oc2cc3oc4c(O)cccc4c(=O)c3c(O)c2C=C1	C18H14O5	NHNIESSJWQBRJW-UHFFFAOYSA-N	InChI=1S/C18H14O5/c1-18(2)7-6-9-12(23-18)8-13-14(15(9)20)16(21)10-4-3-5-11(19)17(10)22-13/h3-8,19-20H,1-2H3	6-Deoxyjacareubin		chebi:71238		cas	16265-56-8;	;kegg	C10059;	;knapsack	C00002947;	;formula	C18H14O5
chebi:58533				S-methyl-5-thio-alpha-D-ribose 1-phosphate(2-)		InChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,4-,5-,6-/m1/s1	CSC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O	258.18600	S-methyl-5-thio-alpha-D-ribose 1-phosphate	JTFITTQBRJDSTL-KVTDHHQDSA-L	C6H11O7PS	5-S-methyl-1-O-phosphonato-5-thio-alpha-D-ribofuranose				formula	C6H11O7PS
chebi:6503				lisinopril dihydrate		Lisinopril dihydrate	CZRQXSDBMCMPNJ-ZUIPZQNBSA-N	C21H35N3O7	[H]O[H].[H]O[H].NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O	(S)-1-(N(2)-(1-carboxy-3-phenylpropyl)-L-lysyl)-L-proline dihydrate	InChI=1S/C21H31N3O5.2H2O/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);2*1H2/t16-,17-,18-;;/m0../s1	Lisinopril	441.51862	Renacor	C21H31N3O5.2H2O	N(2)-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline dihydrate				cas	83915-83-7;	;beilstein	9460785;	;kegg	D00362;	;formula	C21H31N3O5.2H2O	C21H35N3O7
chebi:52500				cobyrinic acid		cobyrinic acids		chebi:23389	chebi:17926		formula	
chebi:132960				3-phosphoglycerate		3-phosphoglycerate anion	2-hydroxy-3-(phosphonooxy)propanoic acid anion	3-phosphoglyceric acid anions	3-phosphoglycerate anions	2-hydroxy-3-(phosphonooxy)propanoic acid anions	3-phosphoglycerates	3-phosphoglyceric acid anion				formula	
chebi:59794				dithioacetal		[*]SC([*])([*])S[*]	dithioacetals	76.14100	CS2R4				formula	CS2R4
chebi:64006				(8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoic acid		(10R)-10-HPODE	C18H32O4	(8E,10R,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid	312.44430	YONQBPOWOZLKHS-HLGVZOAESA-N	CCCCC\\C=C/C[C@@H](OO)\\C=C\\CCCCCCC(O)=O	10R-HPODE	InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/b11-8-,15-12+/t17-/m1/s1		chebi:64008		metacyc	CPD-13769;	;pmid	19289462	20045744;	;formula	C18H32O4;	;lipid_maps_instance	LMFA02000285
chebi:117143				N-(2-chloro-3-pyridinyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]thio]acetamide		InChI=1S/C16H14ClN5OS2/c1-10-4-2-5-11(8-10)19-15-21-22-16(25-15)24-9-13(23)20-12-6-3-7-18-14(12)17/h2-8H,9H2,1H3,(H,19,21)(H,20,23)	CC1=CC(=CC=C1)NC2=NN=C(S2)SCC(=O)NC3=C(N=CC=C3)Cl	C16H14ClN5OS2	391.901	NSPSNBNOJHUNRE-UHFFFAOYSA-N				lincs	LSM-28592;	;formula	C16H14ClN5OS2
chebi:25835				hexadecanoate ester		hexadecanoate esters	palmitate esters	palmitic acid esters	C16H31O2R	C(CCCCCCCCCC)CCCCC(O*)=O	palmitate ester	hexadecanoate ester	palmitic acid ester		chebi:35748		formula	C16H31O2R
chebi:32721				glycyl radical		DXMZNKNJOBUNRO-UHFFFAOYSA-N	C2H4NO2	N[CH]C(O)=O	amino(carboxy)methyl	glycine radical	InChI=1S/C2H4NO2/c3-1-2(4)5/h1H,3H2,(H,4,5)	74.05870	gly(.)				beilstein	1903152;	;formula	C2H4NO2
chebi:66690				melemeleone B		InChI=1S/C23H33NO5S/c1-15-6-5-7-21-22(15,3)9-8-16(2)23(21,4)14-17-12-20(26)18(13-19(17)25)24-10-11-30(27,28)29/h6,12-13,16,21,24H,5,7-11,14H2,1-4H3,(H,27,28,29)/t16-,21+,22+,23+/m0/s1	435.57700	2-[(3,6-dioxo-4-{[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]methyl}cyclohexa-1,4-dien-1-yl)amino]ethanesulfonic acid	DTNJUMSQZGAJQJ-RAKGIWIYSA-N	C23H33NO5S	[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(NCCS(O)(=O)=O)=CC1=O		chebi:37793	chebi:132124		reaxys	5887590;	;formula	C23H33NO5S
chebi:74876				Trp-Trp		C22H22N4O3	390.43510	NQIHMZLGCZNZBN-PXNSSMCTSA-N	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	H-L-Trp-L-Trp-OH	tryptophyltryptophan	L-Trp-L-Trp	WW	InChI=1S/C22H22N4O3/c23-17(9-13-11-24-18-7-3-1-5-15(13)18)21(27)26-20(22(28)29)10-14-12-25-19-8-4-2-6-16(14)19/h1-8,11-12,17,20,24-25H,9-10,23H2,(H,26,27)(H,28,29)/t17-,20-/m0/s1	N-L-Tryptophyl-L-tryptophan	L-tryptophyl-L-tryptophan	Tryptophyl-Tryptophan		chebi:46761		cas	20696-60-0;	;hmdb	HMDB29094;	;pmid	15339205	26111991;	;formula	C22H22N4O3;	;reaxys	4277833
chebi:31874				Myxalamid C		387.556	QGJPEZISMDKYLK-HSSWLXNDSA-N	C24H37NO3	Myxalamid C	CC\\C=C(/C)[C@H](O)[C@H](C)\\C=C(C)\\C=C\\C=C/C=C/C=C(\\C)C(=O)N[C@@H](C)CO	InChI=1S/C24H37NO3/c1-7-13-19(3)23(27)21(5)16-18(2)14-11-9-8-10-12-15-20(4)24(28)25-22(6)17-26/h8-16,21-23,26-27H,7,17H2,1-6H3,(H,25,28)/b9-8-,12-10+,14-11+,18-16+,19-13+,20-15+/t21-,22+,23+/m1/s1		chebi:29348		cas	86934-11-4;	;kegg	C12160;	;formula	C24H37NO3
chebi:113621				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		InChI=1S/C23H30N4O4/c1-15-13-27(16(2)14-28)22(29)11-18-10-19(4-5-20(18)31-21(15)12-24-3)26-23(30)17-6-8-25-9-7-17/h4-10,15-16,21,24,28H,11-14H2,1-3H3,(H,26,30)/t15-,16+,21+/m1/s1	C23H30N4O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CNC)[C@@H](C)CO	426.510	FZIMPWDREOYZDI-XFQAVAEZSA-N		chebi:25529		lincs	LSM-25053;	;formula	C23H30N4O4
chebi:72095				phosphatidylserine 44:3(1-)		897.2320	PS(44:3)	PS 44:3	C50H91NO10P	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	phosphatidylserine(44:3)		chebi:57262		formula	C50H91NO10P
chebi:121312				1-(4-methyl-2-phenyl-5-thiazolyl)ethanone oxime		MQISPQROQJHEJE-UHFFFAOYSA-N	C12H12N2OS	232.303	CC1=C(SC(=N1)C2=CC=CC=C2)C(=NO)C	InChI=1S/C12H12N2OS/c1-8-11(9(2)14-15)16-12(13-8)10-6-4-3-5-7-10/h3-7,15H,1-2H3				lincs	LSM-32755;	;formula	C12H12N2OS
chebi:57351				4,8,12-trimethyltridecanoyl-CoA(4-)		4,8,12-trimethyltridecanoyl-coenzyme A(4-)	C37H62N7O17P3S	4,8,12-trimethyltridecanoyl-CoA	4,8,12-trimethyltridecanoyl-CoA tetraanion	InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t24?,25?,26-,30-,31-,32+,36-/m1/s1	CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(4,8,12-trimethyltridecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}	ZYUOZFCHODHLHG-LEJRVOBCSA-J	1001.91100		chebi:68458		formula	C37H62N7O17P3S
chebi:67666		chebi:70371		Effusanin B		TZECSBJPAFKEQJ-FTQYQNBDSA-N	[H][C@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3(C1)C(=O)C2=C	InChI=1S/C22H30O6/c1-11-13-5-6-14-20-10-27-22(26,21(14,9-13)17(11)24)18(25)16(20)19(3,4)8-7-15(20)28-12(2)23/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14-,15-,16+,18-,20+,21-,22+/m0/s1	390.47000	C22H30O6				pmid	20949916	21534539;	;formula	C22H30O6
chebi:106029				2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine		InChI=1S/C14H12BrN3/c1-9-7-10(2)18-14(16-9)8-13(17-18)11-3-5-12(15)6-4-11/h3-8H,1-2H3	CC1=CC(=NC2=CC(=NN12)C3=CC=C(C=C3)Br)C	XGZDOQBNVMZASH-UHFFFAOYSA-N	C14H12BrN3	302.169				lincs	LSM-17390;	;formula	C14H12BrN3
chebi:98885				2-fluoro-N-[(2S,3S)-4-[(4-fluorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzamide		C23H30F2N2O5S	InChI=1S/C23H30F2N2O5S/c1-16(22(32-4)14-26(3)23(29)20-7-5-6-8-21(20)25)13-27(17(2)15-28)33(30,31)19-11-9-18(24)10-12-19/h5-12,16-17,22,28H,13-15H2,1-4H3/t16-,17-,22+/m0/s1	484.558	C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@@H](CN(C)C(=O)C2=CC=CC=C2F)OC	PIEMZAFCKVBYBS-PNLZDCPESA-N		chebi:35358		lincs	LSM-10264;	;formula	C23H30F2N2O5S
chebi:81064				Penicillin K		342.45400	InChI=1S/C16H26N2O4S/c1-4-5-6-7-8-9-10(19)17-11-13(20)18-12(15(21)22)16(2,3)23-14(11)18/h11-12,14H,4-9H2,1-3H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1	XVASOOUVMJAZNJ-MBNYWOFBSA-N	C16H26N2O4S	CCCCCCCC(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O	Penicillin A		chebi:17334		cas	525-97-3;	;kegg	C17403;	;formula	C16H26N2O4S
chebi:60228				Ac-Asp-N(6)-(5-chloropentanoyl)-KATIGFEVQEE		1526.04000	N-ethanoyl-L-alpha-aspartyl-N(6)-(5-chloropentanoyl)-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCl)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	N-acetyl-L-alpha-aspartyl-N(6)-(5-chloropentanoyl)-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid	RTXFHMXZGNIMKF-ZZTLMXJHSA-N	Ac-Asp-N(6)-(5-chloropentanoyl)-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	InChI=1S/C66H101ClN14O25/c1-8-34(4)54(80-65(104)55(36(6)82)81-56(95)35(5)71-57(96)39(18-13-15-29-69-47(85)19-12-14-28-67)74-62(101)45(31-52(93)94)72-37(7)83)63(102)70-32-48(86)73-44(30-38-16-10-9-11-17-38)61(100)76-42(22-26-50(89)90)60(99)79-53(33(2)3)64(103)77-40(20-24-46(68)84)58(97)75-41(21-25-49(87)88)59(98)78-43(66(105)106)23-27-51(91)92/h9-11,16-17,33-36,39-45,53-55,82H,8,12-15,18-32H2,1-7H3,(H2,68,84)(H,69,85)(H,70,102)(H,71,96)(H,72,83)(H,73,86)(H,74,101)(H,75,97)(H,76,100)(H,77,103)(H,78,98)(H,79,99)(H,80,104)(H,81,95)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,105,106)/t34-,35-,36+,39-,40-,41-,42-,43-,44-,45-,53-,54-,55-/m0/s1	C66H101ClN14O25		chebi:15841	chebi:46895		pmid	11509645;	;formula	C66H101ClN14O25
chebi:27785		chebi:18856	chebi:478		1,2,3,4-tetrachlorodibenzodioxine		1,2,3,4-tetrachlorooxanthrene	1,2,3,4-TCDD	Clc1c(Cl)c(Cl)c2Oc3ccccc3Oc2c1Cl	InChI=1S/C12H4Cl4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H	C12H4Cl4O2	1,2,3,4-Tetrachlorodibenzo-p-dioxin	1,2,3,4-Tetrachlorodibenzo-para-dioxin	321.96976	DJHHDLMTUOLVHY-UHFFFAOYSA-N	1,2,3,4-tetrachlorodibenzo[b,e][1,4]dioxin	1,2,3,4-Tetrachlorodibenzodioxin				cas	30746-58-8;	;kegg	C11058;	;formula	C12H4Cl4O2
chebi:100297				2-[(3S,6aR,8S,10aR)-1-[1,3-benzodioxol-5-yl(oxo)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclopentylacetamide		JZHWTQAESVMWQB-VWNVYAMZSA-N	C24H32N2O7	C1CCC(C1)NC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3C(=O)C4=CC5=C(C=C4)OCO5)O	InChI=1S/C24H32N2O7/c27-17-11-26(24(29)15-5-8-20-21(9-15)32-14-31-20)19-7-6-18(33-22(19)13-30-12-17)10-23(28)25-16-3-1-2-4-16/h5,8-9,16-19,22,27H,1-4,6-7,10-14H2,(H,25,28)/t17-,18-,19+,22-/m0/s1	460.521				lincs	LSM-11672;	;formula	C24H32N2O7
chebi:131522				dTDP-4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-glucose		5'-O-{hydroxy[(hydroxy{[(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl]oxy}phosphoryl)oxy]phosphoryl}thymidine	[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)NC)C)(=O)O)(=O)O)[C@H](C1)O	529.373	dTDP-4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranose	C17H29N3O12P2	dTDP-N-monodesmethyl-D-forosamine	JRJYBKLGPOKTLS-YXJLRHLOSA-N	InChI=1S/C17H29N3O12P2/c1-9-7-20(17(23)19-16(9)22)14-6-12(21)13(30-14)8-28-33(24,25)32-34(26,27)31-15-5-4-11(18-3)10(2)29-15/h7,10-15,18,21H,4-6,8H2,1-3H3,(H,24,25)(H,26,27)(H,19,22,23)/t10-,11+,12+,13-,14-,15-/m1/s1				pmid	18345667;	;formula	C17H29N3O12P2;	;metacyc	CPD-13389
chebi:93772				N-(3-aminopropyl)-N-[1-[7-chloro-4-oxo-3-(phenylmethyl)-2-quinazolinyl]-2-methylpropyl]-4-methylbenzamide		C30H33ClN4O2	517.063	CC1=CC=C(C=C1)C(=O)N(CCCN)C(C2=NC3=C(C=CC(=C3)Cl)C(=O)N2CC4=CC=CC=C4)C(C)C	QJZRFPJCWMNVAV-UHFFFAOYSA-N	InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3		chebi:22702		lincs	LSM-4281;	;formula	C30H33ClN4O2
chebi:16681		chebi:12697	chebi:7702	chebi:21973		O-sinapoylglucaric acid		O-Sinapoylglucarate	O-sinapoylglucaric acid	C17H20O12				kegg	C02866;	;formula	C17H20O12
chebi:28726		chebi:1654	chebi:20183		3-oxotetradecanoyl-CoA		IQNFBGHLIVBNOU-QSGBVPJFSA-N	InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t24-,28-,29-,30+,34-/m1/s1	3-oxomyristoyl-CoA	3-Oxotetradecanoyl-CoA	CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}	991.87456	C35H60N7O18P3S		chebi:15489		kegg	C05261;	;formula	C35H60N7O18P3S
chebi:85036				2-carboxylauroyl-CoA		HTUIBXOOEUBPLS-NJLCRHPKSA-N	993.84600	2-carboxydodecanoyl-coenzyme A	2-carboxydodecanoyl-CoA	2-carboxylauroyl-coenzyme A	C34H58N7O19P3S	CCCCCCCCCCC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C34H58N7O19P3S/c1-4-5-6-7-8-9-10-11-12-21(32(46)47)33(48)64-16-15-36-23(42)13-14-37-30(45)27(44)34(2,3)18-57-63(54,55)60-62(52,53)56-17-22-26(59-61(49,50)51)25(43)31(58-22)41-20-40-24-28(35)38-19-39-29(24)41/h19-22,25-27,31,43-44H,4-18H2,1-3H3,(H,36,42)(H,37,45)(H,46,47)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/t21?,22-,25-,26-,27+,31-/m1/s1		chebi:84127		formula	C34H58N7O19P3S
chebi:65592				caseargrewiin A		[H][C@]12C[C@H](OC(=O)CC(C)C)C=C3[C@@H](O[C@H](OC(C)=O)[C@]13[C@@H](C[C@H](C)[C@]2(C)CCC(=C)C=C)OC)OC(C)=O	rel-(2S,5R,6R,8S,9S,10R,18S,19R)-18,19-diacetoxy-18,19-epoxy-6-methoxy-2-(3-methylbutanoyloxy)-cleroda-3,13(16),14-triene	(1R*,3S*,5S*,6aR*,7S*,8S*,10R*,10aR*)-1,3-bis(acetyloxy)-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl 3-methylbutanoate	OSFRHUJJEKKRCH-GTMUTZHESA-N	532.66560	InChI=1S/C30H44O8/c1-10-18(4)11-12-29(8)19(5)14-25(34-9)30-23(27(35-20(6)31)38-28(30)36-21(7)32)15-22(16-24(29)30)37-26(33)13-17(2)3/h10,15,17,19,22,24-25,27-28H,1,4,11-14,16H2,2-3,5-9H3/t19-,22+,24+,25+,27+,28-,29-,30-/m0/s1	C30H44O8		chebi:47622	chebi:37407		pmid	15730240;	;formula	C30H44O8;	;reaxys	15803799
chebi:124233				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		565.662	InChI=1S/C30H39N5O6/c1-18-14-35(19(2)17-36)29(37)25-13-23(31-30(38)32-28-20(3)33-41-21(28)4)9-12-26(25)40-27(18)16-34(5)15-22-7-10-24(39-6)11-8-22/h7-13,18-19,27,36H,14-17H2,1-6H3,(H2,31,32,38)/t18-,19-,27-/m0/s1	BCKUAPRXEALVIM-BATDWUPUSA-N	C30H39N5O6	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO				lincs	LSM-35675;	;formula	C30H39N5O6
chebi:107988				6-chloro-[1,2,4]triazolo[3,4-a]phthalazine		C9H5ClN4	InChI=1S/C9H5ClN4/c10-8-6-3-1-2-4-7(6)9-12-11-5-14(9)13-8/h1-5H	C1=CC=C2C(=C1)C3=NN=CN3N=C2Cl	BSXQUTKJCQAPNE-UHFFFAOYSA-N	204.616				lincs	LSM-19365;	;formula	C9H5ClN4
chebi:115229				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		KLLGWSLDFNRCLI-HHJKRLRDSA-N	C27H41N3O5	InChI=1S/C27H41N3O5/c1-18-14-30(15-20-9-11-34-12-10-20)19(2)17-35-24-13-22(28-26(31)21-5-6-21)7-8-23(24)27(32)29(3)16-25(18)33-4/h7-8,13,18-21,25H,5-6,9-12,14-17H2,1-4H3,(H,28,31)/t18-,19+,25-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4CCOCC4	487.633		chebi:24995		lincs	LSM-26687;	;formula	C27H41N3O5
chebi:34069				1,8-Dinitropyrene		292.246	BLYXNIHKOMELAP-UHFFFAOYSA-N	InChI=1S/C16H8N2O4/c19-17(20)13-7-3-9-1-2-10-4-8-14(18(21)22)12-6-5-11(13)15(9)16(10)12/h1-8H	[O-][N+](=O)c1ccc2ccc3ccc([N+]([O-])=O)c4ccc1c2c34	1,8-Dinitropyrene	C16H8N2O4				cas	42397-65-9;	;kegg	C14423;	;formula	C16H8N2O4
chebi:28228		chebi:8941	chebi:22030	chebi:12739		S-acetylphosphopantotheine		InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)	CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(O)=O	C13H25N2O8PS	S-Acetylphosphopantetheine	400.38500	AJFWMDFTVVFMHY-UHFFFAOYSA-N	S-[2-({N-[2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] ethanethioate		chebi:26073		beilstein	6784226;	;kegg	C03725;	;formula	C13H25N2O8PS
chebi:74892				1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine(1-)		1-C18:1(omega-9)-2-C18:2(omega-6)-phosphatidylserine(1-)	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	1-(9Z)-octadecenoyl-2-(9Z,12Z)-octadienoyl-sn-glycero-3-phospho-L-serine(1-)	1-(9Z-octadecenoyl)-2-(9Z,12Z-octadienoyl)-sn-glycero-3-phospho-L-serine	785.01940	C42H75NO10P	InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,38-39H,3-11,13,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b14-12-,19-17-,20-18-/t38-,39+/m1/s1	MWONMGIZXLAUBR-QUBHBNJHSA-M		chebi:72067		metacyc	CPD-8338;	;formula	C42H75NO10P
chebi:115400				1-(3-methoxyphenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-22-12-19(9-10-21(22)24(30)29(3)14-23(16)33-5)28-25(31)27-18-7-6-8-20(11-18)32-4/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17+,23-/m0/s1	470.562	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C	C25H34N4O5	NAQHKEYVSHPAHI-MFEFFIJZSA-N		chebi:24995		lincs	LSM-26857;	;formula	C25H34N4O5
chebi:61283				baicalin(1-)		InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/p-1/t16-,17-,18+,19-,21+/m0/s1	C21H17O11	5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronate	baicalin	445.35310	IKIIZLYTISPENI-ZFORQUDYSA-M	5,6,7-trihydroxyflavone-7-O-beta-D-glucuronate	O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O)Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1	baicalein 7-O-beta-D-glucuronate	5,6,7-trihydroxyflavone 7-O-beta-D-glucuronate		chebi:63551	chebi:35757		metacyc	CPD-12725;	;formula	C21H17O11;	;pmid	10724177
chebi:122711				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		441.544	C20H31N3O6S	InChI=1S/C20H31N3O6S/c1-13-10-23(30(6,26)27)14(2)12-29-18-8-7-16(21-15(3)24)9-17(18)20(25)22(4)11-19(13)28-5/h7-9,13-14,19H,10-12H2,1-6H3,(H,21,24)/t13-,14+,19+/m0/s1	VZXWWTHKMGUIJI-IQUTYRLHSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C		chebi:24995		lincs	LSM-34154;	;formula	C20H31N3O6S
chebi:47147		chebi:47146	chebi:38301		DAS645		HVZVWLVEDDWLOA-UHFFFAOYSA-N	CC(C)(C)n1nc(-c2ccc(Cl)cc2Cl)c(C(=O)c2ccc(cc2Cl)S(C)(=O)=O)c1O	[1-tert-butyl-3-(2,4-dichlorophenyl)-5-hydroxy-1H-pyrazol-4-yl][2-chloro-4-(methanesulfonyl)phenyl]methanone	InChI=1S/C21H19Cl3N2O4S/c1-21(2,3)26-20(28)17(18(25-26)13-7-5-11(22)9-15(13)23)19(27)14-8-6-12(10-16(14)24)31(4,29)30/h5-10,28H,1-4H3	C21H19Cl3N2O4S	501.81074		chebi:76224	chebi:23697		formula	C21H19Cl3N2O4S	501.81074
chebi:102095				2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide		InChI=1S/C31H35N3O5/c1-34(2)18-30(37)33-23-12-13-27-25(14-23)26-15-24(38-28(19-35)31(26)39-27)16-29(36)32-17-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-14,24,26,28,31,35H,15-19H2,1-2H3,(H,32,36)(H,33,37)/t24-,26+,28-,31-/m0/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	BRDKARYWUSDFKE-SSMOCFHSSA-N	529.628	C31H35N3O5				lincs	LSM-13455;	;formula	C31H35N3O5
chebi:101055				(2R,3R,3aS,9bS)-1-[cyclopropyl(oxo)methyl]-3-(hydroxymethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C18H20F3N3O4	InChI=1S/C18H20F3N3O4/c19-18(20,21)8-22-16(27)15-11(7-25)10-6-23-12(2-1-3-13(23)26)14(10)24(15)17(28)9-4-5-9/h1-3,9-11,14-15,25H,4-8H2,(H,22,27)/t10-,11-,14+,15-/m1/s1	C1CC1C(=O)N2[C@H]3[C@H](CN4C3=CC=CC4=O)[C@H]([C@@H]2C(=O)NCC(F)(F)F)CO	399.365	HYHGLNWEXAHCEQ-HKCMKHECSA-N		chebi:22475		lincs	LSM-12428;	;formula	C18H20F3N3O4
chebi:121485				N-ethyl-8-methyl-4-oxo-N-(phenylmethyl)-2-thieno[3,2-c][1]benzopyrancarboxamide		CCN(CC1=CC=CC=C1)C(=O)C2=CC3=C(S2)C4=C(C=CC(=C4)C)OC3=O	JGQUYOVUWDUVLF-UHFFFAOYSA-N	377.458	C22H19NO3S	InChI=1S/C22H19NO3S/c1-3-23(13-15-7-5-4-6-8-15)21(24)19-12-17-20(27-19)16-11-14(2)9-10-18(16)26-22(17)25/h4-12H,3,13H2,1-2H3				lincs	LSM-32928;	;formula	C22H19NO3S
chebi:66100				ixerochinolide		C23H24O6	396.43310	(3aR,4R,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxododecahydroazuleno[4,5-b]furan-4-yl (4-hydroxyphenyl)acetate	BBTINGNPUAXELD-QPOFKBRPSA-N	8-O-p-hydroxyphenylacetylintegrifolin	[H][C@@]12C[C@H](O)C(=C)[C@]1([H])[C@@]1([H])OC(=O)C(=C)[C@]1([H])[C@@H](CC2=C)OC(=O)Cc1ccc(O)cc1	InChI=1S/C23H24O6/c1-11-8-18(28-19(26)9-14-4-6-15(24)7-5-14)21-13(3)23(27)29-22(21)20-12(2)17(25)10-16(11)20/h4-7,16-18,20-22,24-25H,1-3,8-10H2/t16-,17-,18+,20-,21+,22+/m0/s1		chebi:33308	chebi:35681	chebi:37667		pmid	15635221;	;formula	C23H24O6;	;reaxys	10126830
chebi:96632				N-[[(2S,3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		KFBFJFZZVCOITQ-GPMSIDNRSA-N	447.526	InChI=1S/C23H33N3O6/c1-15-11-26(16(2)13-27)22(29)18-9-17(7-8-23(3,4)30)10-24-21(18)32-19(15)12-25(5)20(28)14-31-6/h9-10,15-16,19,27,30H,11-14H2,1-6H3/t15-,16-,19-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)(C)O)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO	C23H33N3O6		chebi:35618		lincs	LSM-8011;	;formula	C23H33N3O6
chebi:110015				LSM-21442		455.523	C25H30FN3O4	InChI=1S/C25H30FN3O4/c1-5-7-18-10-21-23(27-12-18)33-22(16(2)13-29(25(21)32)17(3)15-30)14-28(4)24(31)19-8-6-9-20(26)11-19/h5-12,16-17,22,30H,13-15H2,1-4H3/t16-,17+,22-/m0/s1	OYMACNCEHZXLLK-JKSBSHDWSA-N	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO				lincs	LSM-21442;	;formula	C25H30FN3O4
chebi:2547				Albine		232.322	Albine	C=CC[C@H]1NC[C@H]2C[C@H]1[C@H]1CC(=O)C=CN1C2	QJVOZXGJOGJKPT-CCAROEGRSA-N	C14H20N2O	InChI=1S/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/t10?,12?,13-,14-/m1/s1				cas	53915-26-7;	;kegg	C10747;	;knapsack	C00002204;	;formula	C14H20N2O
chebi:128598				(6R,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		C22H28N2O4S	InChI=1S/C22H28N2O4S/c1-29(27,28)23-13-19-22(20(15-25)24(19)21(26)14-23)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,13-15H2,1H3/t19-,20+,22+/m0/s1	ZSUKBHXIWPHONU-TUNNFDKTSA-N	416.536	CS(=O)(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4				lincs	LSM-40152;	;formula	C22H28N2O4S
chebi:62326				[6)-alpha-D-Glcp-(1->4)-alpha-D-NeupAc-(2->]n		meningococcal polysaccharide Y	[6)-alpha-D-Glc-(1->4)-alpha-D-NeuAc-(2->]n	Neisseria meningitidis group Y polysaccharide	[->6)-alpha-D-Glcp-(1->4)-alpha-D-NeupAc-(2->]n	[->6)-alpha-D-Glc-(1->4)-alpha-D-NeuAc-(2->]n	N. meningitidis group Y polysaccharide	(C17H27NO13)n				pmid	17804612;	;formula	(C17H27NO13)n
chebi:69950				(1R,3E,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene		[H][C@]12CC\\C(C)=C\\C[C@@]3(C)C(=O)C[C@H](C(C)=C)[C@]3([H])CC[C@]1(C)O2	302.45100	BGCBFCPMURPDPJ-DKMZEYLLSA-N	C20H30O2	InChI=1S/C20H30O2/c1-13(2)15-12-17(21)19(4)10-8-14(3)6-7-18-20(5,22-18)11-9-16(15)19/h8,15-16,18H,1,6-7,9-12H2,2-5H3/b14-8+/t15-,16+,18+,19-,20+/m1/s1				pmid	21190330;	;formula	C20H30O2
chebi:6713				Medicagenic acid 3-O-triglucoside		CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@](C)([C@@H]5CC[C@@]34C)C(O)=O)[C@@H]2C1)C(O)=O	InChI=1S/C48H76O21/c1-43(2)11-13-48(42(62)63)14-12-45(4)20(21(48)15-43)7-8-26-44(3)16-22(51)37(47(6,41(60)61)27(44)9-10-46(26,45)5)69-40-35(59)36(30(54)24(18-50)66-40)68-39-34(58)32(56)29(53)25(67-39)19-64-38-33(57)31(55)28(52)23(17-49)65-38/h7,21-40,49-59H,8-19H2,1-6H3,(H,60,61)(H,62,63)/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38+,39-,40-,44+,45+,46+,47-,48-/m0/s1	HIZNXZVTIKIPSM-NGVQALMWSA-N	C48H76O21	989.106	Medicagenic acid 3-O-triglucoside				cas	37838-43-0;	;kegg	C08959;	;knapsack	C00003533;	;formula	C48H76O21
chebi:120195				N-[(2R,3R,6R)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide		InChI=1S/C20H28FN3O4/c1-24(2)11-5-10-22-19(26)12-14-8-9-17(18(13-25)28-14)23-20(27)15-6-3-4-7-16(15)21/h3-4,6-9,14,17-18,25H,5,10-13H2,1-2H3,(H,22,26)(H,23,27)/t14-,17+,18-/m0/s1	C20H28FN3O4	CN(C)CCCNC(=O)C[C@@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2F	XEUNAZXFOLKMJY-QGTPRVQTSA-N	393.453				lincs	LSM-31638;	;formula	C20H28FN3O4
chebi:85491				epivancomycin(1+)		1450.26100	MYPYJXKWCTUITO-UNZADAAQSA-O	epivancomycin	C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@@H](O)[C@H](C)O1)c(Cl)c2	InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p+1/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57-,65-,66-/m0/s1	C66H76Cl2N9O24				pmid	11294642;	;formula	C66H76Cl2N9O24
chebi:109574				4-(1,3-benzothiazol-2-yl)-5-[4-(N-methylanilino)-3-nitrophenyl]-4-pentenoic acid		InChI=1S/C25H21N3O4S/c1-27(19-7-3-2-4-8-19)21-13-11-17(16-22(21)28(31)32)15-18(12-14-24(29)30)25-26-20-9-5-6-10-23(20)33-25/h2-11,13,15-16H,12,14H2,1H3,(H,29,30)	XQILZURWAUDZSB-UHFFFAOYSA-N	C25H21N3O4S	CN(C1=CC=CC=C1)C2=C(C=C(C=C2)C=C(CCC(=O)O)C3=NC4=CC=CC=C4S3)[N+](=O)[O-]	459.519				lincs	LSM-21002;	;formula	C25H21N3O4S
chebi:24513				heptadienoic acid		heptadienoic acids		chebi:26208		
chebi:101603				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyl-1-triazolyl)ethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide		InChI=1S/C23H27N5O3/c29-16-22-20(25-23(30)14-18-8-4-5-12-24-18)10-9-19(31-22)11-13-28-15-21(26-27-28)17-6-2-1-3-7-17/h1-8,12,15,19-20,22,29H,9-11,13-14,16H2,(H,25,30)/t19-,20-,22+/m0/s1	C1C[C@@H]([C@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=C3)CO)NC(=O)CC4=CC=CC=N4	421.493	C23H27N5O3	HKZRXKNGDCOEMV-JAXLGGSGSA-N				lincs	LSM-12966;	;formula	C23H27N5O3
chebi:61404				dATP(4-)		C10H12N5O12P3	Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1	SUYVUBYJARFZHO-RRKCRQDMSA-J	2'-deoxyadenosine 5'-triphosphate(4-)	dATP tetraanion	InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/p-4/t5-,6+,7+/m0/s1	2'-deoxyadenosine 5'-triphosphate tetraanion	2'-deoxyadenosine 5'-triphosphate	487.14990	dATP				reaxys	5788808;	;formula	C10H12N5O12P3;	;metacyc	DATP
chebi:62745				ammoniodiacetate		C4H6NO4	InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/p-1	2,2'-ammoniodiacetate	ammoniodiacetate	132.09470	NBZBKCUXIYYUSX-UHFFFAOYSA-M	[O-]C(=O)C[NH2+]CC([O-])=O		chebi:28965		pmid	9023192	1735711	8892809;	;formula	C4H6NO4;	;metacyc	CPD-10189
chebi:127708				(6S,7S,8S)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C15H19BrN2O2/c1-2-17-7-12-15(10-3-5-11(16)6-4-10)13(9-19)18(12)14(20)8-17/h3-6,12-13,15,19H,2,7-9H2,1H3/t12-,13-,15+/m1/s1	339.228	CCN1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br	C15H19BrN2O2	YPNLXOUGQFNUKR-NFAWXSAZSA-N				lincs	LSM-39265;	;formula	C15H19BrN2O2
chebi:30646				hexaaquamolybdenum(3+)		204.03168	hexaaquamolybdenum(III)	[Mo(OH2)6](3+)	SLMKFJLGFSWFJD-UHFFFAOYSA-N	H12MoO6	hexaaquamolybdenum(3+)	InChI=1S/Mo.6H2O/h;6*1H2/q+3;;;;;;	[H][O]([H])[Mo+3]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]				gmelin	49757;	;molbase	552;	;formula	H12MoO6
chebi:111200				7,9-dibromo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide		C7H6Br2N2O2S	342.008	C1CS(=O)(=O)N=C2N1C=C(C=C2Br)Br	JOCGPVJJXSYEAL-UHFFFAOYSA-N	InChI=1S/C7H6Br2N2O2S/c8-5-3-6(9)7-10-14(12,13)2-1-11(7)4-5/h3-4H,1-2H2				lincs	LSM-22656;	;formula	C7H6Br2N2O2S
chebi:26775				stilbene		alpha,beta-diphenylethylene	1,1'-(ethene-1,2-diyl)dibenzene	1,2-diphenylethylene	1,1'-(1,2-ethenediyl)bis[benzene]	stilbene	180.24508	1,1'-(1,2-ethenediyl)bisbenzene	C14H12	InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H	1,1'-(1,2-ethenediyl)dibenzene	[H]C(=C([H])c1ccccc1)c1ccccc1	PJANXHGTPQOBST-UHFFFAOYSA-N	1,1'-ethene-1,2-diyldibenzene				cas	588-59-0;	;beilstein	1904445;	;gmelin	67845;	;formula	C14H12
chebi:16343		chebi:25989	chebi:8095	chebi:14781		phenylethanolamine		NCC(O)c1ccccc1	2-Amino-1-phenylethanol	beta-Phenethanolamine	InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2	beta-Hydroxyphenethylamine	alpha-(aminomethyl)benzyl alcohol	beta-Hydroxy-beta-phenylethylamine	2-Hydroxyphenethylamine	beta-Phenylethanolamine	C8H11NO	alpha-(Aminomethyl)benzyl alcohol	ULSIYEODSMZIPX-UHFFFAOYSA-N	Phenylethanolamine	2-amino-1-phenylethanol	Phenethanolamine	2-Hydroxy-2-phenylethylamine	2-Phenyl-2-hydroxyethylamine	Bisnorephedrine	137.17908		chebi:25990		wikipedia	Phenylethanolamine;	;beilstein	971222;	;kegg	C02735;	;hmdb	HMDB01065;	;formula	C8H11NO;	;cas	7568-93-6;	;reaxys	971222;	;metacyc	PHENYLETHANOLAMINE;	;pmid	24342511	7201021
chebi:127923				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		InChI=1S/C23H30N4O4/c1-15-13-27(16(2)14-28)22(29)19-11-18(9-10-20(19)31-21(15)12-24-3)26-23(30)25-17-7-5-4-6-8-17/h4-11,15-16,21,24,28H,12-14H2,1-3H3,(H2,25,26,30)/t15-,16-,21-/m0/s1	C23H30N4O4	426.510	XZCLZSCKQUIJEK-QYWGDWMGSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CNC)[C@@H](C)CO				lincs	LSM-39479;	;formula	C23H30N4O4
chebi:88544				9-Hexadecenoylcarnitine		397.593	[C@H](CCC([O-])=O)([N+](C)(C)C)OC(CCCCCCC/C=C\\CCCCCC)=O	InChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(24(2,3)4)19-20-22(25)26/h10-11,21H,5-9,12-20H2,1-4H3/b11-10-/t21-/m0/s1	C23H43NO4	ZVOMLLYYTWFWOA-XPTLAUCJSA-N	Hexadecenoyl-L-carnitine	(4S)-4-[(9Z)-hexadec-9-enoyloxy]-4-(trimethylazaniumyl)butanoate		chebi:35748		hmdb	HMDB13207;	;pmid	21359215;	;formula	C23H43NO4
chebi:120415				1-acetyl-N-(3-methoxypropyl)-2,3-dihydroindole-5-sulfonamide		C14H20N2O4S	InChI=1S/C14H20N2O4S/c1-11(17)16-8-6-12-10-13(4-5-14(12)16)21(18,19)15-7-3-9-20-2/h4-5,10,15H,3,6-9H2,1-2H3	312.386	CC(=O)N1CCC2=C1C=CC(=C2)S(=O)(=O)NCCCOC	HZENCSYHMPFODX-UHFFFAOYSA-N				lincs	LSM-31858;	;formula	C14H20N2O4S
chebi:63710				7-epi-sesquithujene		7-epi-sesquithujene	204.35110	(1S,5R)-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]bicyclo[3.1.0]hex-2-ene	InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14+,15+/m1/s1	(+)-7-epi-sesquithujene	UCQHFDKBUHCAFR-ILXRZTDVSA-N	C[C@H](CCC=C(C)C)[C@@]12CC=C(C)[C@@H]1C2	C15H24				pmid	15075399	18785666	21574561;	;formula	C15H24;	;reaxys	19474582
chebi:123343				4-phenoxy-1-[4-(2-pyridinyl)-1-piperazinyl]-1-butanone		UNLWICQMOUCWDM-UHFFFAOYSA-N	C1CN(CCN1C2=CC=CC=N2)C(=O)CCCOC3=CC=CC=C3	C19H23N3O2	InChI=1S/C19H23N3O2/c23-19(10-6-16-24-17-7-2-1-3-8-17)22-14-12-21(13-15-22)18-9-4-5-11-20-18/h1-5,7-9,11H,6,10,12-16H2	325.406				lincs	LSM-34786;	;formula	C19H23N3O2
chebi:58443				SAICAR(4-)		NAQGHJTUZRHGAC-ZZZDFHIKSA-J	C13H15N4O12P	InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/p-4/t4-,5+,8+,9+,12+/m0/s1	5-amino-N-[(1S)-1,2-dicarboxylatoethyl]-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide	450.25380	Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC([O-])=O)C([O-])=O	(2S)-2-[5-amino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamido]succinate	(2S)-2-[5-amino-1-(5-O-phosphonato-beta-D-ribosyl)imidazole-4-carboxamido]succinate		chebi:28965		pmid	24606918	23086999;	;formula	C13H15N4O12P;	;metacyc	P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE
chebi:133115				5alpha-androstane-3beta,17beta-diol disulfate		C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS(O)(=O)=O)C)[H])[H]	C19H32O8S2	JHFAETDERBWUOO-YSZCXEEOSA-N	(3beta,5alpha,17beta)-androstane-3,17-diyl bis(hydrogen sulfate)	InChI=1S/C19H32O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h12-17H,3-11H2,1-2H3,(H,20,21,22)(H,23,24,25)/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1	452.585	5alpha-androstane-3beta,17beta-diyl bis(hydrogen sulfate)		chebi:131647		formula	C19H32O8S2
chebi:58199				L-homocysteine zwitterion		C4H9NO2S	FFFHZYDWPBMWHY-VKHMYHEASA-N	(2S)-2-azaniumyl-4-sulfanylbutanoate	135.18500	L-homocysteine	InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1	[NH3+][C@@H](CCS)C([O-])=O				metacyc	HOMO-CYS;	;formula	C4H9NO2S
chebi:99045				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		573.703	IXXIZSABFJAVRH-CGCVZMNNSA-N	InChI=1S/C29H39N3O7S/c1-37-24-7-10-26(11-8-24)40(35,36)32-18-23(33)19-38-20-28-27(32)12-9-25(39-28)15-29(34)30-22-13-14-31(17-22)16-21-5-3-2-4-6-21/h2-8,10-11,22-23,25,27-28,33H,9,12-20H2,1H3,(H,30,34)/t22-,23+,25+,27-,28+/m0/s1	C29H39N3O7S	COC1=CC=C(C=C1)S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)N[C@H]4CCN(C4)CC5=CC=CC=C5)O		chebi:35358		lincs	LSM-10424;	;formula	C29H39N3O7S
chebi:91201				guaiacylglycerol beta-scopoletinyl ether		7-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-6-methoxy-2H-1-benzopyran-2-one	388.369	FVMVDYHTVNKQIF-UHFFFAOYSA-N	G(8-O-4)Scopoletin	C20H20O8	InChI=1S/C20H20O8/c1-25-15-8-12(3-5-13(15)22)20(24)18(10-21)27-17-9-14-11(7-16(17)26-2)4-6-19(23)28-14/h3-9,18,20-22,24H,10H2,1-2H3	C=1C=2C=C(C(=CC2OC(C1)=O)OC(CO)C(O)C=3C=C(C(=CC3)O)OC)OC	7-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-6-methoxycoumarin		chebi:15734	chebi:35681	chebi:25235		reaxys	28063973;	;formula	C20H20O8
chebi:38138		chebi:24721		naphthylmethanol		naphthylmethanol	naphthalenylmethanol	naphthylmethanols	C11H10O	hydroxymethylnaphthalene	hydroxymethylnaphthalenes	naphthalenemethanol		chebi:15734		formula	C11H10O
chebi:130132				[(3aR,4R,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		C18H19BrN2O3S	PXTOKMABBRVFCH-FHLIZLRMSA-N	C1CN([C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)Br)CO)S(=O)(=O)C4=CC=CC=C4	InChI=1S/C18H19BrN2O3S/c19-12-6-7-16-15(10-12)18-14(17(11-22)20-16)8-9-21(18)25(23,24)13-4-2-1-3-5-13/h1-7,10,14,17-18,20,22H,8-9,11H2/t14-,17+,18-/m1/s1	423.325				lincs	LSM-41682;	;formula	C18H19BrN2O3S
chebi:43081				8-benzyl-7-hydroxy-4,10-dioxo-1-phenyl-6-oxa-3,9-diaza-7-phosphatetradecan-14-oic acid 7-oxide		(7R,8S)-8-benzyl-7-hydroxy-4,10-dioxo-1-phenyl-6-oxa-3,9-diaza-7-phosphatetradecan-14-oic acid 7-oxide	476.45930	C23H29N2O7P	OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)[P@](O)(=O)OCC(=O)NCCc1ccccc1	InChI=1S/C23H29N2O7P/c26-20(12-7-13-23(28)29)25-22(16-19-10-5-2-6-11-19)33(30,31)32-17-21(27)24-15-14-18-8-3-1-4-9-18/h1-6,8-11,22H,7,12-17H2,(H,24,27)(H,25,26)(H,28,29)(H,30,31)/t22-/m0/s1	DKQZZKSBRCTCQU-QFIPXVFZSA-N	N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYDROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE		chebi:35735	chebi:25384		pdb	1MJ7	1MJJ	1MH5;	;pmid	12948492;	;formula	C23H29N2O7P;	;drugbank	DB07881
chebi:53489				D-GalNAc-(1->3)-[D-GalNAc-(1->4)]-D-GalNAc-(1->3)-D-GalNAc-ol		InChI=1S/C32H56N4O21/c1-10(42)33-14(5-37)27(22(47)15(46)6-38)55-32-21(36-13(4)45)29(57-31-20(35-12(3)44)26(51)24(49)17(8-40)53-31)28(18(9-41)54-32)56-30-19(34-11(2)43)25(50)23(48)16(7-39)52-30/h14-32,37-41,46-51H,5-9H2,1-4H3,(H,33,42)(H,34,43)(H,35,44)(H,36,45)/t14-,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-,25+,26+,27+,28+,29+,30?,31?,32?/m0/s1	CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO	832.80120	2-acetamido-2-deoxy-D-galactopyranosyl-(1->3)-[2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactitol	HPG-Beta2-N4b	DVDUNSWPZDVEGG-QSLANCFMSA-N	C32H56N4O21				pmid	2817893;	;formula	C32H56N4O21
chebi:81566				1,2,3,4,6,7,8,9-Octachlorodibenzo-p-dioxin		459.75100	C12Cl8O2	Clc1c(Cl)c(Cl)c2Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Oc2c1Cl	Octachlorodibenzo-p-dioxin	PCDD 75	OCDD	FOIBFBMSLDGNHL-UHFFFAOYSA-N	InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10				cas	3268-87-9;	;kegg	C18180;	;formula	C12Cl8O2
chebi:112759				1-(2-methoxyphenyl)-3-[[1-methyl-5-(1-piperidinylsulfonyl)-3-indolyl]methylideneamino]thiourea		CN1C=C(C2=C1C=CC(=C2)S(=O)(=O)N3CCCCC3)C=NNC(=S)NC4=CC=CC=C4OC	C23H27N5O3S2	485.625	InChI=1S/C23H27N5O3S2/c1-27-16-17(15-24-26-23(32)25-20-8-4-5-9-22(20)31-2)19-14-18(10-11-21(19)27)33(29,30)28-12-6-3-7-13-28/h4-5,8-11,14-16H,3,6-7,12-13H2,1-2H3,(H2,25,26,32)	CIFDXSAYRDRSGU-UHFFFAOYSA-N				lincs	LSM-24169;	;formula	C23H27N5O3S2
chebi:113536				1-(3-chloro-5-benzo[b][1]benzoxepinyl)-4-methylpiperazine		C19H19ClN2O	OTKUTGIVEREJLL-UHFFFAOYSA-N	CN1CCN(CC1)C2=CC3=CC=CC=C3OC4=C2C=C(C=C4)Cl	326.821	InChI=1S/C19H19ClN2O/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,12-13H,8-11H2,1H3				lincs	LSM-24951;	;formula	C19H19ClN2O
chebi:104552				(4R,7S,8S)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C	C30H37ClN6O6	CNFQIZJMIVHXMW-CUAXAMRHSA-N	InChI=1S/C30H37ClN6O6/c1-17-14-37(30(40)34-27-19(3)35-43-20(27)4)18(2)16-42-25-12-11-23(13-24(25)28(38)36(5)15-26(17)41-6)33-29(39)32-22-9-7-21(31)8-10-22/h7-13,17-18,26H,14-16H2,1-6H3,(H,34,40)(H2,32,33,39)/t17-,18+,26+/m0/s1	613.105		chebi:24995		lincs	LSM-15916;	;formula	C30H37ClN6O6
chebi:132380				cangoronin		O=C[C@@]12[C@]([C@]3([C@@]([C@@]4([C@@](CC3)([C@@]5(C[C@@](CC[C@@]5(CC4)C)(C(O)=O)C)[H])C)C)(CC1)[H])C)(CC(=O)C(O)=C2C)[H]	C30H44O5	(2R,4aS,6aR,6bS,8aR,12aS,12bR,14aS,14bR)-8a-formyl-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,11,12,12a,12b,13,14,14a,14b-icosahydropicene-2-carboxylic acid	CDOKUYLTAYCBST-XBBQATOGSA-N	InChI=1S/C30H44O5/c1-18-23(33)19(32)15-21-27(4)12-14-29(6)22-16-26(3,24(34)35)10-9-25(22,2)11-13-28(29,5)20(27)7-8-30(18,21)17-31/h17,20-22,33H,7-16H2,1-6H3,(H,34,35)/t20-,21-,22+,25+,26+,27+,28+,29-,30-/m0/s1	484.668	Cangoronine		chebi:59768	chebi:33823	chebi:36130	chebi:35868	chebi:51689		cba	338605;	;formula	C30H44O5;	;cas	138884-84-1;	;reaxys	4891672;	;knapsack	C00036873;	;pmid	18996177	10993235
chebi:48973				4-methoxy-2-nitroaniline		InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3	QFMJFXFXQAFGBO-UHFFFAOYSA-N	COc1ccc(N)c(c1)[N+]([O-])=O	4-methoxy-2-nitroaniline	C7H8N2O3	168.15010	2-Nitro-p-anisidine		chebi:48974		cas	96-96-8;	;beilstein	880318;	;pmid	25367778	9545601	22725680	16639589	7553614;	;formula	C7H8N2O3;	;reaxys	880318
chebi:65406				ancistrotanzanine A		QGIHYQPVZRSTNP-AWEZNQCLSA-N	2-[(3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-5-yl]-8-methoxy-3-methylnaphthalen-1-ol	InChI=1S/C25H27NO4/c1-13-10-16-8-7-9-18(28-4)23(16)25(27)21(13)24-17-11-14(2)26-15(3)22(17)19(29-5)12-20(24)30-6/h7-10,12,14,27H,11H2,1-6H3/t14-/m0/s1	COc1cc(OC)c(c2C[C@H](C)N=C(C)c12)-c1c(C)cc2cccc(OC)c2c1O	C25H27NO4	405.48620		chebi:35618	chebi:48851		reaxys	9816658;	;formula	C25H27NO4;	;pmid	14510589	15165131	12889879
chebi:108532				1-hexadecanoyl-2-octadecanoyl-3-dodecanoyl-sn-glycerol		C49H94O6	(2S)-1-(dodecanoyloxy)-3-(hexadecanoyloxy)propan-2-yl octadecanoate	O(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](COC(CCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCC	InChI=1S/C49H94O6/c1-4-7-10-13-16-19-21-23-24-26-28-31-34-37-40-43-49(52)55-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)45-54-48(51)42-39-36-33-30-27-25-22-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3/t46-/m0/s1	779.269	TG(16:0/18:0/12:0)	VAYNONGSXQBKMT-DXQCBLCSSA-N	1-palmitoyl-2-stearoyl-3-lauroyl-sn-glycerol		chebi:85868		formula	C49H94O6
chebi:122064				1-(3-methylphenyl)-N-(2-pyridinylmethyl)-4-pyrazolo[3,4-d]pyrimidinamine		C18H16N6	JQNVSBKRXFJQIQ-UHFFFAOYSA-N	CC1=CC(=CC=C1)N2C3=C(C=N2)C(=NC=N3)NCC4=CC=CC=N4	316.361	InChI=1S/C18H16N6/c1-13-5-4-7-15(9-13)24-18-16(11-23-24)17(21-12-22-18)20-10-14-6-2-3-8-19-14/h2-9,11-12H,10H2,1H3,(H,20,21,22)				lincs	LSM-33507;	;formula	C18H16N6
chebi:107082				2-[[6-(4-ethylphenyl)-3-pyridazinyl]thio]-N-(2-oxolanylmethyl)acetamide		CCC1=CC=C(C=C1)C2=NN=C(C=C2)SCC(=O)NCC3CCCO3	WMEDXYJJTCMFFP-UHFFFAOYSA-N	InChI=1S/C19H23N3O2S/c1-2-14-5-7-15(8-6-14)17-9-10-19(22-21-17)25-13-18(23)20-12-16-4-3-11-24-16/h5-10,16H,2-4,11-13H2,1H3,(H,20,23)	C19H23N3O2S	357.472				lincs	LSM-18436;	;formula	C19H23N3O2S
chebi:115002				5-(2-ethoxyphenyl)-3-(2-methoxy-6-methyl-3-pyridinyl)-1,2,4-oxadiazole		C17H17N3O3	InChI=1S/C17H17N3O3/c1-4-22-14-8-6-5-7-12(14)17-19-15(20-23-17)13-10-9-11(2)18-16(13)21-3/h5-10H,4H2,1-3H3	CCOC1=CC=CC=C1C2=NC(=NO2)C3=C(N=C(C=C3)C)OC	311.336	GMNZZFOHRVUORQ-UHFFFAOYSA-N				lincs	LSM-26464;	;formula	C17H17N3O3
chebi:125773				1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		C33H42N4O4	InChI=1S/C33H42N4O4/c1-22(2)34-33(40)35-28-15-16-30-29(17-28)32(39)37(24(4)21-38)18-23(3)31(41-30)20-36(5)19-25-11-13-27(14-12-25)26-9-7-6-8-10-26/h6-17,22-24,31,38H,18-21H2,1-5H3,(H2,34,35,40)/t23-,24+,31-/m0/s1	558.712	KRCYYDXJFSFYMC-JLELKNTQSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO				lincs	LSM-37342;	;formula	C33H42N4O4
chebi:73826				Asp-Ala		204.18060	alpha-Aspartylalanine	DA	C7H12N2O5	alpha-Asp-Ala	C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O	L-alpha-aspartyl-L-alanine	L-Asp-L-Ala	aspartylalanine	DVUFTQLHHHJEMK-IMJSIDKUSA-N	Aspartyl-Alanine	InChI=1S/C7H12N2O5/c1-3(7(13)14)9-6(12)4(8)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/t3-,4-/m0/s1		chebi:46761		cas	13433-02-8;	;hmdb	HMDB28746;	;reaxys	2372230;	;formula	C7H12N2O5
chebi:80552				NPC		APWFTHDYKJHNEV-NDEPHWFRSA-N	518.56100	C28H30N4O6	CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OC(=O)N3CCC(N)CC3)cc12	InChI=1S/C28H30N4O6/c1-3-17-18-11-16(38-27(35)31-9-7-15(29)8-10-31)5-6-22(18)30-24-19(17)13-32-23(24)12-21-20(25(32)33)14-37-26(34)28(21,36)4-2/h5-6,11-12,15,36H,3-4,7-10,13-14,29H2,1-2H3/t28-/m0/s1				kegg	C16543;	;formula	C28H30N4O6
chebi:130506				cyclopropyl-[(8S,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		InChI=1S/C24H33N3O2/c1-25(2)13-5-6-18-7-9-19(10-8-18)23-21-16-26(24(29)20-11-12-20)14-3-4-15-27(21)22(23)17-28/h7-10,20-23,28H,3-4,11-17H2,1-2H3/t21-,22-,23+/m1/s1	KSGFMMBIGCMZOP-ZLNRFVROSA-N	C24H33N3O2	395.539	CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4CC4				lincs	LSM-42055;	;formula	C24H33N3O2
chebi:81946				2,3,6-TBA		XZIDTOHMJBOSOX-UHFFFAOYSA-N	C7H3Cl3O2	225.45700	2,3,6-Trichlorobenzoic acid	InChI=1S/C7H3Cl3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)	OC(=O)c1c(Cl)ccc(Cl)c1Cl		chebi:22723		cas	50-31-7;	;kegg	C18767;	;formula	C7H3Cl3O2
chebi:86359				L-gluconic acid		196.15530	L-gluconic acid	RGHNJXZEOKUKBD-KLVWXMOXSA-N	C6H12O7	OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(O)=O	InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m0/s1		chebi:24266		formula	C6H12O7
chebi:68746				chetoseminudin C		DKKCCONZJQJWDH-YNNMSNPTSA-N	C16H27N3O3S2	InChI=1S/C16H27N3O3S2/c1-23-15(7-10-8-17-12-6-4-3-5-11(10)12)13(21)19-16(9-20,24-2)14(22)18-15/h10-12,17,20H,3-9H2,1-2H3,(H,18,22)(H,19,21)/t10?,11?,12?,15-,16-/m0/s1	373.53400	[H]OC([H])([H])[C@@]1(SC([H])([H])[H])N([H])C(=O)[C@](SC([H])([H])[H])(N([H])C1=O)C([H])([H])C1C([H])N([H])C2C([H])C([H])C([H])C([H])C12				chemspider	8649446;	;pmid	14738397;	;formula	C16H27N3O3S2
chebi:128724				(6R,7R,8S)-7-[4-(1-cyclohexenyl)phenyl]-N-cyclopentyl-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		423.549	InChI=1S/C25H33N3O3/c29-16-22-24(19-12-10-18(11-13-19)17-6-2-1-3-7-17)21-14-27(15-23(30)28(21)22)25(31)26-20-8-4-5-9-20/h6,10-13,20-22,24,29H,1-5,7-9,14-16H2,(H,26,31)/t21-,22+,24+/m0/s1	JTNGLKYDHXKZQI-WMTXJRDZSA-N	C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5CCCC5	C25H33N3O3				lincs	LSM-40278;	;formula	C25H33N3O3
chebi:67971				(-)-6-((2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxytetrahydro-2H-pyran-2-yloxy)-8-hydroxy-3-methyl-1H-isochromen-1-one		C17H20O9	InChI=1S/C17H20O9/c1-7-3-8-4-9(5-10(19)12(8)16(22)24-7)25-17-14(21)13(20)15(23-2)11(6-18)26-17/h3-5,11,13-15,17-21H,6H2,1-2H3/t11-,13-,14-,15-,17-/m1/s1	CO[C@@H]1[C@@H](CO)O[C@@H](Oc2cc(O)c3c(cc(C)oc3=O)c2)[C@H](O)[C@H]1O	368.33530	JJNFYWPRBHMFEY-WDGOXLLCSA-N		chebi:38758		pmid	21473608;	;formula	C17H20O9
chebi:67150				beta-D-Glc-(1->3')-1,2-diacylglycerol		3-(beta-D-glucopyranosyloxy)propane-1,2-diyl dialkanoate	Glcbeta1-3'DG	3-(beta-D-glucosyl)-1,2-diacylglycerol	1,2-diacyl-3-(beta-D-glucosyl)glycerol	beta-D-Glc-(1->3')-DG	beta-D-glucosyl-(1->3')-1,2-diacylglycerol	C11H16O10R2				pmid	22638862;	;formula	C11H16O10R2
chebi:82321				3,3'-Dimethoxybenzidine		244.28900	JRBJSXQPQWSCCF-UHFFFAOYSA-N	ortho-Dianisidine	C14H16N2O2	COc1cc(ccc1N)-c1ccc(N)c(OC)c1	InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3				cas	119-90-4;	;kegg	C19231;	;formula	C14H16N2O2
chebi:99690				1-cyclohexyl-3-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea		381.467	C1CCC(CC1)NC(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)N3CCOCC3	InChI=1S/C19H31N3O5/c23-13-17-16(21-19(25)20-14-4-2-1-3-5-14)7-6-15(27-17)12-18(24)22-8-10-26-11-9-22/h6-7,14-17,23H,1-5,8-13H2,(H2,20,21,25)/t15-,16+,17+/m1/s1	RNIDAHWWXILMTD-IKGGRYGDSA-N	C19H31N3O5				lincs	LSM-11069;	;formula	C19H31N3O5
chebi:109867				N-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C29H37N3O6S	QKGFYTRNDUTRSH-VRUMLPLGSA-N	InChI=1S/C29H37N3O6S/c1-21-18-32(22(2)20-33)39(36,37)27-7-6-23(8-13-29(35)11-4-5-12-29)16-25(27)38-26(21)19-31(3)28(34)17-24-9-14-30-15-10-24/h6-7,9-10,14-16,21-22,26,33,35H,4-5,11-12,17-20H2,1-3H3/t21-,22+,26-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@H](C)CO	555.688		chebi:35618		lincs	LSM-21295;	;formula	C29H37N3O6S
chebi:75228				sodium lactate		Lactic acid sodium salt	2-Hydroxypropanoic acid, monosodium salt	Mediject L	Lactic acid, monosodium salt	112.05980	Sodium alpha-hydroxypropionate	InChI=1S/C3H6O3.Na/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/q;+1/p-1	[Na+].CC(O)C([O-])=O	Monosodium lactate	C3H5NaO3	Monosodium 2-hydroxypropanoate	E325	NGSFWBMYFKHRBD-UHFFFAOYSA-M	sodium 2-hydroxypropanoate				wikipedia	Sodium_lactate;	;kegg	D02183;	;formula	C3H5NaO3;	;cas	72-17-3;	;pmid	23397646	22582309	22914798	23749153	23914532	22632477	23523745;	;reaxys	4332999
chebi:103834				(5R,6R)-6-[[(2-ethoxy-1-naphthalenyl)amino]-oxomethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		CCOC1=C(C2=CC=CC=C2C=C1)NC(=O)[C@H]3[C@@H]4N(C3=O)C(C(S4)(C)C)C(=O)O	InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)15(13)22-17(24)14-18(25)23-16(20(26)27)21(2,3)29-19(14)23/h5-10,14,16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t14-,16?,19-/m1/s1	414.477	C21H22N2O5S	PLIGJUHHTJAZTH-WDOBJEIGSA-N				lincs	LSM-15181;	;formula	C21H22N2O5S
chebi:70291				Chloromonilicin, (+)-		C16H11ClO7	350.70700	XEADRORPHLTLNQ-UHFFFAOYSA-N	InChI=1S/C16H11ClO7/c1-6-3-8(18)11-9(4-6)23-14-7(17)5-10(19)24-15(16(21)22-2)12(14)13(11)20/h3-5,15,18H,1-2H3	COC(=O)C1OC(=O)C=C(Cl)c2oc3cc(C)cc(O)c3c(=O)c12	(+)-methyl 5-chloro-10-hydroxy-8-methyl-3,11-dioxo-1H-oxepino[4,3-b]chromene-1-carboxylate				cas	96287-38-6;	;pmid	21082806;	;formula	C16H11ClO7
chebi:78054				hexacosatetraenoate		[O-]C([*])=O	387.6184	C26H43O2		chebi:76567	chebi:58950		formula	C26H43O2
chebi:16924		chebi:2112	chebi:12152	chebi:20618		5-oxo-D-proline		D-5-Pyrrolidone-2-carboxylic acid	C5H7NO3	5-oxo-D-proline	129.11400	5-Oxo-D-proline	D-Pyroglutamic acid	InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1	OC(=O)[C@H]1CCC(=O)N1	(2R)-5-oxopyrrolidine-2-carboxylic acid	ODHCTXKNWHHXJC-GSVOUGTGSA-N		chebi:16010		beilstein	82133;	;kegg	C02237;	;hmdb	HMDB00267;	;gmelin	1473408;	;formula	C5H7NO3;	;cas	4042-36-8;	;drugbank	DB03088;	;reaxys	82133;	;metacyc	CPD-656;	;pmid	22770225
chebi:99258				N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(phenylmethyl)sulfonylamino]-2-oxanyl]ethyl]cyclobutanecarboxamide		InChI=1S/C20H30N2O5S/c23-13-19-18(22-28(25,26)14-15-5-2-1-3-6-15)10-9-17(27-19)11-12-21-20(24)16-7-4-8-16/h1-3,5-6,16-19,22-23H,4,7-14H2,(H,21,24)/t17-,18+,19-/m1/s1	FGKXCNJDDMNFOM-CEXWTWQISA-N	C20H30N2O5S	C1CC(C1)C(=O)NCC[C@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)CC3=CC=CC=C3	410.529				lincs	LSM-10637;	;formula	C20H30N2O5S
chebi:17286		chebi:14102	chebi:4338	chebi:23566		deacetylisoipecoside		Deacetylisoipecoside	InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1	C25H33NO11	methyl (2S,3R,4S)-3-ethenyl-4-{[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate	MTAVTRZTGFLKSC-ONGZBVEHSA-N	523.52960	[H][C@@]1(C[C@]2([H])C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)NCCc2cc(O)c(O)cc12		chebi:25248	chebi:22798		beilstein	5787005;	;kegg	C07304;	;formula	C25H33NO11
chebi:115093				4-[4-[[(3,4-dimethylphenyl)-oxomethyl]amino]phenoxy]phthalic acid		405.401	FHIYBDUACNKHBF-UHFFFAOYSA-N	InChI=1S/C23H19NO6/c1-13-3-4-15(11-14(13)2)21(25)24-16-5-7-17(8-6-16)30-18-9-10-19(22(26)27)20(12-18)23(28)29/h3-12H,1-2H3,(H,24,25)(H,26,27)(H,28,29)	C23H19NO6	CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)OC3=CC(=C(C=C3)C(=O)O)C(=O)O)C		chebi:22702		lincs	LSM-26554;	;formula	C23H19NO6
chebi:78506				mastoparans				chebi:15841		pmid	21884742
chebi:60208				D-glycero-beta-D-manno-heptose 1,7-bisphosphate(4-)		[H][C@@]1(O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O	LMTGTTLGDUACSJ-QTNLNCNHSA-J	(5R)-5-[(1R)-1-hydroxy-2-(phosphonatooxy)ethyl]-1-O-phosphonato-beta-D-lyxopyranose	D-glycero-beta-D-manno-heptose 1,7-bisphosphate	366.10990	C7H12O13P2	InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7+/m1/s1		chebi:59957		formula	C7H12O13P2
chebi:114322				4-[(3,4-dimethoxyphenyl)methylidene]-2-(methylthio)-5-thiazolone		MZRPHCAYDKHTAN-UHFFFAOYSA-N	C13H13NO3S2	COC1=C(C=C(C=C1)C=C2C(=O)SC(=N2)SC)OC	InChI=1S/C13H13NO3S2/c1-16-10-5-4-8(7-11(10)17-2)6-9-12(15)19-13(14-9)18-3/h4-7H,1-3H3	295.380				lincs	LSM-25782;	;formula	C13H13NO3S2
chebi:84669				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:1(15Z))		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC	(2S,3R,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enoylamino]octadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	1920.22090	C90H158N4O39	InChI=1S/C90H158N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(109)94-54(55(104)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-122-84-73(115)72(114)76(62(48-99)125-84)127-86-75(117)82(133-90(88(120)121)43-57(106)66(92-52(4)102)80(131-90)69(111)59(108)45-96)77(63(49-100)126-86)128-83-67(93-53(5)103)78(70(112)60(46-97)123-83)129-85-74(116)81(71(113)61(47-98)124-85)132-89(87(118)119)42-56(105)65(91-51(3)101)79(130-89)68(110)58(107)44-95/h20-21,38,40,54-63,65-86,95-100,104-108,110-117H,6-19,22-37,39,41-50H2,1-5H3,(H,91,101)(H,92,102)(H,93,103)(H,94,109)(H,118,119)(H,120,121)/b21-20-,40-38+/t54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69+,70-,71-,72+,73+,74+,75+,76+,77-,78+,79+,80+,81-,82+,83-,84+,85-,86-,89-,90-/m0/s1	LZIGFMROBFWALA-GDLFOJDGSA-N		chebi:36542		formula	C90H158N4O39;	;lipid_maps_instance	LMSP0601AS07
chebi:123326				2-[2,2-dimethyl-6-[4-morpholinyl(oxo)methyl]-3-oxo-1,4-benzoxazin-4-yl]-N-phenylacetamide		423.463	C23H25N3O5	KNZFEJSUNZLZCG-UHFFFAOYSA-N	CC1(C(=O)N(C2=C(O1)C=CC(=C2)C(=O)N3CCOCC3)CC(=O)NC4=CC=CC=C4)C	InChI=1S/C23H25N3O5/c1-23(2)22(29)26(15-20(27)24-17-6-4-3-5-7-17)18-14-16(8-9-19(18)31-23)21(28)25-10-12-30-13-11-25/h3-9,14H,10-13,15H2,1-2H3,(H,24,27)				lincs	LSM-34769;	;formula	C23H25N3O5
chebi:20450				4-methylsalicylic acid		m-Cresotinic acid	gamma-cresotic acid	2-Hydroxy-p-toluic acid	NJESAXZANHETJV-UHFFFAOYSA-N	gamma-Cresotic acid	C8H8O3	4-Methyl-2-hydroxybenzoic acid	InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)	152.14730	2,4-Cresotic acid	m-Homosalicylic acid	2-Hydroxy-4-methylbenzoic acid	m-Cresotic acid	Cc1ccc(C(O)=O)c(O)c1		chebi:25389		cas	50-85-1;	;kegg	C14103;	;reaxys	2208140;	;formula	C8H8O3
chebi:66573				leucosesterlactone		C25H36O6	InChI=1S/C25H36O6/c1-13-7-9-17-16(4)25(29)19(12-23(5,6)31-25)24(28,21(13)17)22(27)14(2)8-10-18-15(3)11-20(26)30-18/h11-14,16-18,21,28-29H,7-10H2,1-6H3/t13-,14+,16-,17-,18-,21+,24-,25-/m1/s1	432.54970	CZSWARCYWCYVPW-SHWZWCJUSA-N	[H][C@]12CC[C@@H](C)[C@]1([H])[C@@](O)(C(=O)[C@@H](C)CC[C@H]1OC(=O)C=C1C)C1=CC(C)(C)O[C@]1(O)[C@@H]2C	(5R)-5-{(3S)-4-[(4S,4aS,5R,7aS,8R,8aR)-4,8a-dihydroxy-2,2,5,8-tetramethyl-4,4a,5,6,7,7a,8,8a-octahydro-2H-indeno[5,6-b]furan-4-yl]-3-methyl-4-oxobutyl}-4-methylfuran-2(5H)-one		chebi:26872	chebi:50523	chebi:37668	chebi:26878		pmid	15524427	18330714;	;formula	C25H36O6;	;reaxys	9963710
chebi:67413				(2S,3R,4R)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol		C28H38O13	PQQRNPDHSJDAGV-OMSDARFTSA-N	[(1R,2R,3S)-7-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydro-2-naphthalenyl]methyl beta-D-glucopyranoside	582.59350	InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15+,19-,20+,23-,25+,26-,28-/m1/s1	COc1cc(cc(OC)c1O)[C@H]1[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)Cc2cc(OC)c(O)c(OC)c12				pmid	21500777;	;formula	C28H38O13
chebi:2817				Arene oxide		94.111	InChI=1S/C6H6O/c1-2-4-6-5(3-1)7-6/h1-6H	O1C2C=CC=CC12	WDFZWSZNOFELJY-UHFFFAOYSA-N	Arene oxide	C6H6O		chebi:32955		kegg	C01782;	;formula	C6H6O
chebi:85072				15-dehydroprostaglandin A1(1-)		15-keto-prostaglandin A1	InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-16,18H,2-11H2,1H3,(H,23,24)/p-1/b14-12+/t16-,18+/m0/s1	C20H29O4	CCCCCC(=O)\\C=C\\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O	YKXHFAJZOFTAOC-DTXSUPOZSA-M	(13E)-9,15-dioxoprosta-10,13-dien-1-oate	333.44240		chebi:59326		pmid	8086429;	;formula	C20H29O4
chebi:4464				dexchlorpheniramine		(S)-gamma-(4-chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine	(S)-(+)-2-[p-chloro-alpha-[2-(dimethylamino)ethyl]benzyl]pyridine	C16H19ClN2	dexchlorpheniramine	Dexchlorpheniramine	(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine	274.78800	Dapriton	dexchlorpheniraminum	SOYKEARSMXGVTM-HNNXBMFYSA-N	CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1	d-chlorpheniramine	(+)-chlorpheniramine	InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1	dexclorfeniramina		chebi:52010		wikipedia	Dexchlorpheniramine;	;cas	25523-97-1;	;lincs	LSM-5517;	;kegg	C06946	D07803;	;formula	C16H19ClN2;	;beilstein	87360	6483076;	;patent	US3061517
chebi:47643				6-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-en-1-ylhexan-1-amine		InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-11-8-18(9-12-20)23-21-13-10-19(24)17-22(21)28-25-23/h3,8-13,17H,1,4-7,14-16H2,2H3	ZHDHSBKTLRLUCQ-UHFFFAOYSA-N	C23H27BrN2OS	459.44336	[H]C([H])=C([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])Oc1c([H])c([H])c(c([H])c1[H])-c1nsc2c([H])c(Br)c([H])c([H])c12	N-{6-[4-(6-BROMO-1,2-BENZISOTHIAZOL-3-YL)PHENOXY]HEXYL}-N-METHYL-2-PROPEN-1-AMINE	6-[4-(6-bromo-1,2-benzisothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-en-1-ylhexan-1-amine		chebi:32876		pdbechem	R46;	;formula	C23H27BrN2OS
chebi:3540				cephalotaxine		(1S,3aR,14bS)-2-methoxy-1,5,6,8,9,14b-hexahydro-4H-cyclopenta[a][1,3]dioxolo[4,5-h]pyrrolo[2,1-b][3]benzazepin-1-ol	315.36368	Cephalotaxine	YMNCVRSYJBNGLD-KURKYZTESA-N	(-)-Cephalotaxine	cephalotaxine	InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+/m1/s1	C18H21NO4	[H][C@@]12[C@H](O)C(OC)=C[C@@]11CCCN1CCc1cc3OCOc3cc21		chebi:35681	chebi:47985		beilstein	628324;	;kegg	C10580;	;formula	C18H21NO4;	;cas	24316-19-6;	;reaxys	628324;	;knapsack	C00002324	C00027319
chebi:27929		chebi:933	chebi:19377		2,5-dichlorophenol		C6H4Cl2O	Oc1cc(Cl)ccc1Cl	InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H	2,5-Dichlorophenol	2,5-DCP	2,5-dichlorophenol	RANCECPPZPIPNO-UHFFFAOYSA-N	163.00076		chebi:23702		um-bbd_compid	c0545;	;kegg	C06602;	;hmdb	HMDB41800;	;formula	C6H4Cl2O;	;cas	583-78-8;	;reaxys	1907692;	;pmid	19247685	9051121;	;metacyc	25-DICHLOROPHENOL
chebi:125891				(6S,7S,8R)-N-(3-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C25H26FN3O3	435.492	InChI=1S/C25H26FN3O3/c1-2-3-4-6-17-9-11-18(12-10-17)24-21-14-28(15-23(31)29(21)22(24)16-30)25(32)27-20-8-5-7-19(26)13-20/h5,7-13,21-22,24,30H,2-3,14-16H2,1H3,(H,27,32)/t21-,22+,24+/m1/s1	CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC(=CC=C4)F	UCBYLLYLADIOJP-GPXNEJASSA-N				lincs	LSM-37458;	;formula	C25H26FN3O3
chebi:91154				1-cyano-8-(methylsulfinyl)heptane		VRYSUGWFYFXWLB-UHFFFAOYSA-N	8-(methanesulfinyl)octanenitrile	C9H17NOS	InChI=1S/C9H17NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3	C(CCCCS(C)=O)CCC#N	187.304	7-MeSO-heptyl-CN		chebi:80291		reaxys	5496217;	;formula	C9H17NOS;	;pmid	25457500
chebi:70831				methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate		LXEVWVMXUCHVCO-UHFFFAOYSA-N	methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate	C7H13NO3	InChI=1S/C7H13NO3/c1-11-7(10)8-4-2-3-6(8)5-9/h6,9H,2-5H2,1H3	159.18300	COC(=O)N1CCCC1CO		chebi:23003	chebi:15734		pmid	22770225;	;formula	C7H13NO3;	;reaxys	7020406
chebi:106034				3-phenyl-1H-cinnolin-4-one		DCVQXYWIIQWVKR-UHFFFAOYSA-N	InChI=1S/C14H10N2O/c17-14-11-8-4-5-9-12(11)15-16-13(14)10-6-2-1-3-7-10/h1-9H,(H,15,17)	C1=CC=C(C=C1)C2=NNC3=CC=CC=C3C2=O	C14H10N2O	222.243				lincs	LSM-17395;	;formula	C14H10N2O
chebi:116421				N-(3,4-dihydro-2H-pyrrol-5-yl)-5-(2-furanyl)-1,3,4-oxadiazol-2-amine		C1CC(=NC1)NC2=NN=C(O2)C3=CC=CO3	C10H10N4O2	218.212	VMGYZKHFZRVYEU-UHFFFAOYSA-N	InChI=1S/C10H10N4O2/c1-4-8(11-5-1)12-10-14-13-9(16-10)7-3-2-6-15-7/h2-3,6H,1,4-5H2,(H,11,12,14)		chebi:35356		lincs	LSM-27875;	;formula	C10H10N4O2
chebi:82999				nonylsulfamate		222.32600	CCCCCCCCCNS([O-])(=O)=O	C9H20NO3S	nonylsulfamate	YOXPELHHBZBLIC-UHFFFAOYSA-M	InChI=1S/C9H21NO3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h10H,2-9H2,1H3,(H,11,12,13)/p-1		chebi:61660		pmid	18175994;	;formula	C9H20NO3S;	;reaxys	15864352
chebi:92431				LSM-2536		PMTIWRPLQBVEMR-UHFFFAOYSA-N	488.582	InChI=1S/C27H32N6O3/c1-20-10-12-29-26-25(20)32-14-3-5-23(32)27(35)33(26)19-24(34)28-11-4-13-30-15-17-31(18-16-30)21-6-8-22(36-2)9-7-21/h3,5-10,12,14H,4,11,13,15-19H2,1-2H3,(H,28,34)	CC1=C2C(=NC=C1)N(C(=O)C3=CC=CN32)CC(=O)NCCCN4CCN(CC4)C5=CC=C(C=C5)OC	C27H32N6O3				lincs	LSM-2536;	;formula	C27H32N6O3
chebi:114738				N-(pyridin-4-ylmethylideneamino)-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]benzamide		WNQDZWBRSCRHEM-UHFFFAOYSA-N	C1=CC(=CC(=C1)NN=CC2=CC=NC=C2)C(=O)NN=CC3=CC=NC=C3	344.371	C19H16N6O	InChI=1S/C19H16N6O/c26-19(25-23-14-16-6-10-21-11-7-16)17-2-1-3-18(12-17)24-22-13-15-4-8-20-9-5-15/h1-14,24H,(H,25,26)		chebi:22723		lincs	LSM-26200;	;formula	C19H16N6O
chebi:101255				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide		377.436	JDHZCDHPHAWVKT-TWMKSMIVSA-N	CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CC=NC=C3)O	C19H27N3O5	InChI=1S/C19H27N3O5/c1-21(2)18(24)9-15-3-4-16-17(27-15)12-26-11-14(23)10-22(16)19(25)13-5-7-20-8-6-13/h5-8,14-17,23H,3-4,9-12H2,1-2H3/t14-,15+,16-,17+/m1/s1		chebi:26420	chebi:33859		lincs	LSM-12623;	;formula	C19H27N3O5
chebi:80076				Aeruginopeptin 917S-A		InChI=1S/C54H72N8O15/c1-7-29(4)45-54(76)77-30(5)46(60-47(69)37(20-22-43(55)67)56-50(72)42(66)27-33-12-18-36(65)19-13-33)51(73)58-39(25-31-8-14-34(63)15-9-31)48(70)57-38-21-23-44(68)62(52(38)74)41(24-28(2)3)53(75)61(6)40(49(71)59-45)26-32-10-16-35(64)17-11-32/h8-19,28-30,37-42,44-46,63-66,68H,7,20-27H2,1-6H3,(H2,55,67)(H,56,72)(H,57,70)(H,58,73)(H,59,71)(H,60,69)/t29-,30+,37-,38-,39-,40-,41-,42+,44+,45-,46-/m0/s1	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O	C54H72N8O15	Microcystilide A	GZJSMNOPCVUYFU-VWEGKJGISA-N	1073.19410		chebi:35213		kegg	C15748;	;formula	C54H72N8O15
chebi:41462				CARBENOXOLONE		InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1	C34H50O7	(3beta,5beta,10alpha,14beta)-3-[(3-carboxypropanoyl)oxy]-11-oxoolean-12-en-29-oic acid	CARBENOXOLONE	C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)O	570.758	OBZHEBDUNPOCJG-WBXJDKIVSA-N				lincs	LSM-2267;	;pdbechem	CBO;	;formula	C34H50O7
chebi:92647				2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thio]-6-ethyl-5-methyl-3-pyridinecarbonitrile		CCC1=C(C=C(C(=N1)SCC(=O)N2CCC3=CC(=C(C=C3C2)OC)OC)C#N)C	411.519	VXICEDNIXASOFW-UHFFFAOYSA-N	C22H25N3O3S	InChI=1S/C22H25N3O3S/c1-5-18-14(2)8-16(11-23)22(24-18)29-13-21(26)25-7-6-15-9-19(27-3)20(28-4)10-17(15)12-25/h8-10H,5-7,12-13H2,1-4H3				lincs	LSM-2809;	;formula	C22H25N3O3S
chebi:95871				N-[[(4R,5S)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide		C27H33FN2O5S	KAJKYFHMOFZFFV-HHJKRLRDSA-N	InChI=1S/C27H33FN2O5S/c1-18-15-30(19(2)17-31)36(33,34)26-13-10-22(20-6-4-5-7-20)14-24(26)35-25(18)16-29(3)27(32)21-8-11-23(28)12-9-21/h6,8-14,18-19,25,31H,4-5,7,15-17H2,1-3H3/t18-,19+,25-/m1/s1	516.627	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@@H](C)CO				lincs	LSM-7250;	;formula	C27H33FN2O5S
chebi:86017				3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA(4-)		InChI=1S/C45H70N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h6-7,23-24,27-32,36-38,42,53,56-57H,8-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t27-,28-,29+,30-,31-,32+,36+,37+,38-,42+,44-,45+/m0/s1	ZTEBZYXUIBDLIU-FNDKWMRISA-J	C45H66N7O18P3S	CC(=CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	3beta-hydroxy-chol-5,21-diene-24-oyl-CoA	3beta-hydroxychola-5,20(22)-dien-24-oyl-coenzyme A(4-)	1118.03000		chebi:131622		formula	C45H66N7O18P3S
chebi:115749				3-(benzenesulfonyl)-1-cyclopropyl-2-pyrrolo[3,2-b]quinoxalinamine		InChI=1S/C19H16N4O2S/c20-18-17(26(24,25)13-6-2-1-3-7-13)16-19(23(18)12-10-11-12)22-15-9-5-4-8-14(15)21-16/h1-9,12H,10-11,20H2	NRYCOPTUAJGUTC-UHFFFAOYSA-N	C1CC1N2C(=C(C3=NC4=CC=CC=C4N=C32)S(=O)(=O)C5=CC=CC=C5)N	C19H16N4O2S	364.423				lincs	LSM-27206;	;formula	C19H16N4O2S
chebi:131718				S-(1-hydroxy-2-methylbut-3-en-2-yl)glutathione(1-)		InChI=1S/C15H25N3O7S/c1-3-15(2,8-19)26-7-10(13(23)17-6-12(21)22)18-11(20)5-4-9(16)14(24)25/h3,9-10,19H,1,4-8,16H2,2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-1/t9-,10-,15?/m0/s1	390.434	C15H24N3O7S	2-glutathionyl-2-methylbut-3-en-1-ol	LOAQFXHGDMJPJC-WUAMPTBBSA-M	4-hydroxy-3-glutathionyl-3-methylbut-1-ene(1-)	(2S)-2-azaniumyl-5-({(2R)-1-[(carboxylatomethyl)amino]-3-[(1-hydroxy-2-methylbut-3-en-2-yl)sulfanyl]-1-oxopropan-2-yl}amino)-5-oxopentanoate	[NH3+][C@@H](CCC(=O)N[C@@H](CSC(C=C)(CO)C)C(=O)NCC(=O)[O-])C(=O)[O-]		chebi:90779		pmid	9687433;	;formula	C15H24N3O7S;	;metacyc	CPD-19029
chebi:125755				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		559.654	C32H37N3O6	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	InChI=1S/C32H37N3O6/c1-21-16-35(22(2)19-36)32(38)26-15-25(33-31(37)14-23-7-5-4-6-8-23)10-12-27(26)41-30(21)18-34(3)17-24-9-11-28-29(13-24)40-20-39-28/h4-13,15,21-22,30,36H,14,16-20H2,1-3H3,(H,33,37)/t21-,22-,30+/m1/s1	PGWILGQCTOMTBZ-WOGZVKCMSA-N		chebi:22160		lincs	LSM-37324;	;formula	C32H37N3O6
chebi:78227				1,2-dicapryl-sn-glycero-3-phosphate(2-)		PA 10:0/10:0(2-)	1,2-dicaprinyl-sn-glycero-3-phosphate(2-)	1,2-didecanoyl-sn-glycero-3-phosphate(2-)	(2R)-2,3-bis(decanoyloxy)propyl phosphate	PHQFPHNJHDEXLJ-OAQYLSRUSA-L	C23H43O8P	CCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCC	1,2-didecanoyl-sn-glycero-3-phosphate	478.55760	InChI=1S/C23H45O8P/c1-3-5-7-9-11-13-15-17-22(24)29-19-21(20-30-32(26,27)28)31-23(25)18-16-14-12-10-8-6-4-2/h21H,3-20H2,1-2H3,(H2,26,27,28)/p-2/t21-/m1/s1		chebi:58608		formula	C23H43O8P
chebi:122343				2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[(2-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		439.505	C24H29N3O5	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3OC	WADXMENNSPGANR-UYKQMDHISA-N	InChI=1S/C24H29N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-13,16,18,20,22,28H,14-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18-,20+,22-/m1/s1				lincs	LSM-33786;	;formula	C24H29N3O5
chebi:114850				2-[(4-methylphenyl)-oxomethyl]benzoic acid [2-(3-nitroanilino)-2-oxoethyl] ester		CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)OCC(=O)NC3=CC(=CC=C3)[N+](=O)[O-]	FRINEQRALXNDGK-UHFFFAOYSA-N	C23H18N2O6	InChI=1S/C23H18N2O6/c1-15-9-11-16(12-10-15)22(27)19-7-2-3-8-20(19)23(28)31-14-21(26)24-17-5-4-6-18(13-17)25(29)30/h2-13H,14H2,1H3,(H,24,26)	418.400		chebi:22726		lincs	LSM-26312;	;formula	C23H18N2O6
chebi:82313				Dibenzo[a,h]pyrene		InChI=1S/C24H14/c1-3-7-19-15(5-1)13-17-9-12-22-20-8-4-2-6-16(20)14-18-10-11-21(19)23(17)24(18)22/h1-14H	3,4:8,9-Dibenzopyrene	C24H14	302.36800	RXUSYFJGDZFVND-UHFFFAOYSA-N	c1ccc2c(c1)cc1ccc3c4ccccc4cc4ccc2c1c34				cas	189-64-0;	;kegg	C19222;	;formula	C24H14
chebi:111098				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3	581.791	ANVCKVJMNHXGBG-QILISPFLSA-N	C28H43N3O6S2	InChI=1S/C28H43N3O6S2/c1-20-17-31(21(2)19-32)28(33)24-16-23(29(4)5)12-13-25(24)37-22(3)10-7-8-14-36-26(20)18-30(6)39(34,35)27-11-9-15-38-27/h9,11-13,15-16,20-22,26,32H,7-8,10,14,17-19H2,1-6H3/t20-,21+,22+,26+/m1/s1		chebi:24995		lincs	LSM-22541;	;formula	C28H43N3O6S2
chebi:17865		chebi:12020	chebi:20438		4-methyl-2-oxopentanoate		InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1	CC(C)CC(=O)C([O-])=O	alpha-ketoisocaproate	129.13386	4-methyl-2-oxopentanoate	BKAJNAXTPSGJCU-UHFFFAOYSA-M	2-Oxoisocaproate	C6H9O3		chebi:35179		beilstein	3904096;	;kegg	C00233;	;reaxys	3904096;	;formula	C6H9O3
chebi:105062				1-(benzenesulfonyl)-3-(4-methoxyphenyl)-5-(methylthio)-1,2,4-triazole		C16H15N3O3S2	COC1=CC=C(C=C1)C2=NN(C(=N2)SC)S(=O)(=O)C3=CC=CC=C3	361.441	YBRGSFBFGNUDDE-UHFFFAOYSA-N	InChI=1S/C16H15N3O3S2/c1-22-13-10-8-12(9-11-13)15-17-16(23-2)19(18-15)24(20,21)14-6-4-3-5-7-14/h3-11H,1-2H3				lincs	LSM-16425;	;formula	C16H15N3O3S2
chebi:17358		chebi:21840	chebi:12642	chebi:7387		N(4)-phosphoagmatine		InChI=1S/C5H15N4O3P/c6-5(7)8-3-1-2-4-9-13(10,11)12/h1-4H2,(H4,6,7,8)(H3,9,10,11,12)	[4-(carbamimidamido)butyl]phosphoramidic acid	C5H15N4O3P	NC(=N)NCCCCNP(O)(O)=O	210.17152	N4-Phosphoagmatine	UYYDRBKHPQBWOH-UHFFFAOYSA-N				kegg	C02726;	;formula	C5H15N4O3P
chebi:108398				1-(4-chlorophenyl)sulfonyl-N'-[oxo-[4-(1-piperidinylsulfonyl)phenyl]methyl]-4-piperidinecarbohydrazide		C24H29ClN4O6S2	C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NNC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)Cl	InChI=1S/C24H29ClN4O6S2/c25-20-6-10-22(11-7-20)37(34,35)29-16-12-19(13-17-29)24(31)27-26-23(30)18-4-8-21(9-5-18)36(32,33)28-14-2-1-3-15-28/h4-11,19H,1-3,12-17H2,(H,26,30)(H,27,31)	LXINDZIEMNVCHR-UHFFFAOYSA-N	569.096		chebi:35358		lincs	LSM-19774;	;formula	C24H29ClN4O6S2
chebi:48604				carnitinamide		C[N+](C)(C)CC(O)CC(N)=O	4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium	KWIXGIMKELMNGH-UHFFFAOYSA-O	InChI=1S/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1	161.22216	C7H17N2O2		chebi:35267		beilstein	4130616;	;formula	C7H17N2O2
chebi:109352				N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide		SMRJRHVRJGOCKF-UHFFFAOYSA-N	CC1=CC2=C(C=C1)N=C(S2)N(CCCN(C)C)C(=O)C3=CC4=C(C=C3)N=CS4	C21H22N4OS2	410.559	InChI=1S/C21H22N4OS2/c1-14-5-7-17-19(11-14)28-21(23-17)25(10-4-9-24(2)3)20(26)15-6-8-16-18(12-15)27-13-22-16/h5-8,11-13H,4,9-10H2,1-3H3				lincs	LSM-20750;	;formula	C21H22N4OS2
chebi:112764				4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-2,2-dimethyl-4-oxanol		CC1(CC(CCO1)(CCNCC2=CC=C(C=C2)N(C)C)O)C	C18H30N2O2	VKVFYAGMEATUGN-UHFFFAOYSA-N	306.444	InChI=1S/C18H30N2O2/c1-17(2)14-18(21,10-12-22-17)9-11-19-13-15-5-7-16(8-6-15)20(3)4/h5-8,19,21H,9-14H2,1-4H3				lincs	LSM-24174;	;formula	C18H30N2O2
chebi:124083				1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		568.749	MWWGHCHVGSQFNB-FJRSXGRASA-N	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	InChI=1S/C32H48N4O5/c1-6-17-35(5)21-30-23(2)20-36(24(3)22-37)31(38)28-19-27(34-32(39)33-26-13-8-7-9-14-26)15-16-29(28)41-25(4)12-10-11-18-40-30/h7-9,13-16,19,23-25,30,37H,6,10-12,17-18,20-22H2,1-5H3,(H2,33,34,39)/t23-,24+,25-,30-/m1/s1	C32H48N4O5		chebi:24995		lincs	LSM-35525;	;formula	C32H48N4O5
chebi:39125				barium cation		barium cation	Ba	barium cations		chebi:39126		formula	Ba
chebi:74050				CDP-2,3-bis-(O-phytanyl)-sn-glycerol		CDP-archaeol	1038.320	InChI=1S/C52H101N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h29,32,38-47,49-51,56-57H,11-28,30-31,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/t40-,41-,42-,43-,44-,45-,46+,47-,49-,50-,51-/m1/s1	C52H101N3O13P2	[C@H](OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)C)C)C)(COCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)C)C)C)COP(=O)(OP(=O)(OC[C@H]1O[C@@H](N2C(N=C(C=C2)N)=O)[C@@H]([C@@H]1O)O)O)O	JXITWCJAPKTFER-DDEUYAGPSA-N	5'-O-[({[(2S)-2,3-bis{[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]cytidine		chebi:35774	chebi:64611		pmid	10960477	19740749	17347520;	;formula	C52H101N3O13P2;	;metacyc	CPD-15253
chebi:81957				Dimefuron		InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21)	CN(C)C(=O)Nc1ccc(c(Cl)c1)-n1nc(oc1=O)C(C)(C)C	338.78900	C15H19ClN4O3	DHWRNDJOGMTCPB-UHFFFAOYSA-N				cas	34205-21-5;	;kegg	C18783;	;formula	C15H19ClN4O3
chebi:114177				2,4-dihydroxy-3,6-dimethylbenzoic acid ethyl ester		InChI=1S/C11H14O4/c1-4-15-11(14)9-6(2)5-8(12)7(3)10(9)13/h5,12-13H,4H2,1-3H3	C11H14O4	210.227	CCOC(=O)C1=C(C(=C(C=C1C)O)C)O	VJLLNFDLMWPNBN-UHFFFAOYSA-N		chebi:79323		lincs	LSM-25614;	;formula	C11H14O4
chebi:123500				2-[(2R,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide		C16H22N2O5S	354.423	InChI=1S/C16H22N2O5S/c1-18(2)16(20)10-12-8-9-14(15(11-19)23-12)17-24(21,22)13-6-4-3-5-7-13/h3-9,12,14-15,17,19H,10-11H2,1-2H3/t12-,14+,15+/m1/s1	ACJRMYKVRUMDSA-SNPRPXQTSA-N	CN(C)C(=O)C[C@H]1C=C[C@@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2		chebi:35358		lincs	LSM-34942;	;formula	C16H22N2O5S
chebi:94764				7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione		CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCO	NWPRCRWQMGIBOT-UHFFFAOYSA-N	InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3	C9H12N4O3	224.217				lincs	LSM-5892;	;formula	C9H12N4O3
chebi:60703				(E)-2-(trifluoromethyl)cinnamic acid		(2E)-3-[2-(trifluoroformyl)phenyl]acrylic acid	AMVYAIXPAGBXOM-AATRIKPKSA-N	InChI=1S/C10H7F3O2/c11-10(12,13)8-4-2-1-3-7(8)5-6-9(14)15/h1-6H,(H,14,15)/b6-5+	OC(=O)\\C=C\\c1ccccc1C(F)(F)F	(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid	C10H7F3O2	216.15660	o-(Trifluoromethyl)cinnamic acid		chebi:23252		cas	2062-25-1;	;reaxys	2617007;	;formula	C10H7F3O2
chebi:67784				Trigonosin F, (rel)-		InChI=1S/C46H54O13/c1-24-21-32-43(52)35(24)55-33(48)18-12-11-17-31(54-39(49)27-13-7-5-8-14-27)30-20-19-28(25(30)2)22-41(4,51)45(53)36-26(3)44(32)34(37-42(23-47,56-37)40(43)50)38(45)58-46(57-36,59-44)29-15-9-6-10-16-29/h5-18,24-26,28,30-32,34-38,40,47,50-53H,19-23H2,1-4H3/b17-11+,18-12-/t24-,25-,26-,28+,30-,31-,32+,34-,35-,36-,37-,38+,40+,41+,42-,43+,44-,45-,46-/m0/s1	C46H54O13	814.91320	[H][C@]12CC[C@@]([H])([C@H]1C)[C@@H](OC(=O)c1ccccc1)\\C=C\\C=C/C(=O)O[C@@]1([H])[C@@H](C)C[C@]3([H])[C@]1(O)[C@H](O)[C@@]1(CO)O[C@@]1([H])[C@@]1([H])[C@@]4([H])O[C@@]5(O[C@@]([H])([C@H](C)[C@]31O5)[C@@]4(O)[C@](C)(O)C2)c1ccccc1	rel-(1R,2S,3S,5R,6S,7S,8R,10S,11S,14Z,16E,18S,19S,22R,24R,25S,26R,30S,31R,33S)-6,7,24,25-Tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1[19,22].0[1,8].0[2,26].0[3,5].0[7,11].0[25,30]]tritriaconta-14,16-dien-18-yl benzoate	ZDIWBBJUVBDSOV-SOJCREQSSA-N		chebi:25106		chemspider	26344174;	;pmid	21192108;	;formula	C46H54O13
chebi:90722				20-hydroxy-20-oxoleukotriene B4(2-)		(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioate	C20H28O6	20-carboxy-leukotriene B4	C([C@H](/C=C/C=C/C=C\\[C@H](CCCC([O-])=O)O)O)/C=C\\CCCCC([O-])=O	InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/p-2/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1	SXWGPVJGNOLNHT-VFLUTPEKSA-L	364.433		chebi:62942	chebi:28965		pmid	9675028;	;formula	C20H28O6
chebi:120136				2-[(2S,3R,6S)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		448.510	KEJHSICNFQEVJK-FCXXMXSZSA-N	InChI=1S/C22H25FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-12,15,18,20-21,25-26H,13-14H2,1H3,(H,24,27)/t15-,18+,20+,21+/m0/s1	C22H25FN2O5S	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F		chebi:35358		lincs	LSM-31579;	;formula	C22H25FN2O5S
chebi:118406				4-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]benzenesulfonamide		PZEUIISKRRGKSB-MDNUFGMLSA-N	C24H30FN3O5S	491.578	InChI=1S/C24H30FN3O5S/c25-18-6-9-21(10-7-18)34(31,32)26-22-11-8-20(33-23(22)17-29)16-24(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-7,9-10,20,22-23,26,29H,8,11-17H2/t20-,22+,23+/m0/s1	C1C[C@H]([C@H](O[C@@H]1CC(=O)N2CCN(CC2)C3=CC=CC=C3)CO)NS(=O)(=O)C4=CC=C(C=C4)F				lincs	LSM-29855;	;formula	C24H30FN3O5S
chebi:66442				scroside D		C20H30O13	FKUWQWJFTAWUKB-KOIGGHRSSA-N	InChI=1S/C20H30O13/c21-6-11-13(25)15(27)16(28)20(32-11)33-18-14(26)12(7-22)31-19(17(18)29)30-4-3-8-1-2-9(23)10(24)5-8/h1-2,5,11-29H,3-4,6-7H2/t11-,12-,13-,14-,15+,16-,17-,18+,19-,20+/m1/s1	478.44440	2-(3,4-dihydroxyphenyl)ethyl 3-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OCCc2ccc(O)c(O)c2)[C@@H]1O				pmid	15133218;	;formula	C20H30O13;	;reaxys	9825849
chebi:123339				N-(4-bromophenyl)-2-[(5,6-dimethyl-4-thieno[2,3-d]pyrimidinyl)thio]benzamide		C21H16BrN3OS2	470.408	XVONCLBBPYXJHJ-UHFFFAOYSA-N	InChI=1S/C21H16BrN3OS2/c1-12-13(2)27-20-18(12)21(24-11-23-20)28-17-6-4-3-5-16(17)19(26)25-15-9-7-14(22)8-10-15/h3-11H,1-2H3,(H,25,26)	CC1=C(SC2=C1C(=NC=N2)SC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)Br)C		chebi:22702		lincs	LSM-34782;	;formula	C21H16BrN3OS2
chebi:69543				vladinol D		COc1cc(ccc1O)[C@H]1OC[C@@H]([C@@H]1CO)C(=O)c1ccc(O)c(OC)c1	C20H22O7	374.38450	RWAKIPFJHIOZAN-PJSUUKDQSA-N	InChI=1S/C20H22O7/c1-25-17-7-11(3-5-15(17)22)19(24)14-10-27-20(13(14)9-21)12-4-6-16(23)18(8-12)26-2/h3-8,13-14,20-23H,9-10H2,1-2H3/t13-,14-,20+/m0/s1		chebi:15734	chebi:25235	chebi:76224		reaxys	15775152;	;formula	C20H22O7;	;pmid	21973054	22368856	16124756
chebi:116650				2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)-N-phenylacetamide		281.310	C16H15N3O2	C1=CC=C(C=C1)NC(=O)CC2C(=O)NC3=CC=CC=C3N2	KJTNMDRAZRYXNY-UHFFFAOYSA-N	InChI=1S/C16H15N3O2/c20-15(17-11-6-2-1-3-7-11)10-14-16(21)19-13-9-5-4-8-12(13)18-14/h1-9,14,18H,10H2,(H,17,20)(H,19,21)		chebi:22475		lincs	LSM-28105;	;formula	C16H15N3O2
chebi:28468		chebi:19080	chebi:665		1-O-palmitoyl-sn-glycero-3-phosphocholine		496.63800	1-Palmitoyl-sn-glycero-3-phosphocholine	1-palmitoyl-2-lyso-sn-glycero-3-PC	(7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide	CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC[N+](C)(C)C	1-Palmitoylglycerophosphocholine	InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1/t23-/m1/s1	ASWBNKHCZGQVJV-HSZRJFAPSA-O	C24H51NO7P		chebi:17504		beilstein	10046330	3573387;	;kegg	C04102;	;pmid	15583011;	;formula	C24H51NO7P
chebi:94038				trimethyl-[(5-methyl-2-furanyl)methyl]ammonium		InChI=1S/C9H16NO/c1-8-5-6-9(11-8)7-10(2,3)4/h5-6H,7H2,1-4H3/q+1	154.230	C9H16NO	CC1=CC=C(O1)C[N+](C)(C)C	KOWVJDFMEZKDDT-UHFFFAOYSA-N		chebi:18000		lincs	LSM-4635;	;formula	C9H16NO
chebi:107415				4-(4-methoxycarbonylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylic acid dimethyl ester		KRPXKIUVLKBXSJ-UHFFFAOYSA-N	373.400	InChI=1S/C20H23NO6/c1-11-15(19(23)26-5)17(16(20(24)27-6)12(2)21(11)3)13-7-9-14(10-8-13)18(22)25-4/h7-10,17H,1-6H3	C20H23NO6	CC1=C(C(C(=C(N1C)C)C(=O)OC)C2=CC=C(C=C2)C(=O)OC)C(=O)OC		chebi:36054		lincs	LSM-18769;	;formula	C20H23NO6
chebi:67731				Scalaradial		428.60410	C27H40O4	[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H](OC(C)=O)[C@]4(C)[C@@H](C=O)C(C=O)=CC[C@@]34[H])[C@@]1(C)CCCC2(C)C	ADWFEADZGIHPDE-QGERINELSA-N	InChI=1S/C27H40O4/c1-17(30)31-23-14-22-25(4)12-7-11-24(2,3)20(25)10-13-26(22,5)21-9-8-18(15-28)19(16-29)27(21,23)6/h8,15-16,19-23H,7,9-14H2,1-6H3/t19-,20-,21-,22+,23-,25-,26-,27+/m0/s1				cas	53527-28-9;	;pmid	21548580;	;formula	C27H40O4
chebi:19906				3-(3,5-dichlorophenyl)imidazolidine-2,4-dione		3,5-dichlorophenylcarboximide		chebi:23697		um-bbd_compid	c0637;	;formula	
chebi:105780				4-chloro-N-(1-hydrazinyl-2-nitroethenyl)aniline		LTSHFFRMSMRSGJ-UHFFFAOYSA-N	C1=CC(=CC=C1NC(=C[N+](=O)[O-])NN)Cl	InChI=1S/C8H9ClN4O2/c9-6-1-3-7(4-2-6)11-8(12-10)5-13(14)15/h1-5,11-12H,10H2	C8H9ClN4O2	228.636				lincs	LSM-17142;	;formula	C8H9ClN4O2
chebi:81783				tricyclazole		Tizole	Sivic	5-methyl-1,2,4-triazolo[3,4-b]benzothiazole	Pilarblas	DQJCHOQLCLEDLL-UHFFFAOYSA-N	InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3	5-methyl-striazolo-[3,4-b]benzothiazole	Blascide	5-methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazole	C9H7N3S	189.23700	Blas-T	Trizole	Cc1cccc2sc3nncn3c12				pesticides	tricyclazole;	;pdbechem	BEA;	;kegg	C18492;	;hmdb	HMDB31809;	;formula	C9H7N3S;	;cas	41814-78-2;	;pmid	23507498	19062069	25335466	10888518	18488130	15996714	22933369	23973553;	;reaxys	980261
chebi:107982				1-cyclopentyl-3-(2-phenoxyphenyl)thiourea		C1CCC(C1)NC(=S)NC2=CC=CC=C2OC3=CC=CC=C3	C18H20N2OS	InChI=1S/C18H20N2OS/c22-18(19-14-8-4-5-9-14)20-16-12-6-7-13-17(16)21-15-10-2-1-3-11-15/h1-3,6-7,10-14H,4-5,8-9H2,(H2,19,20,22)	DKAXCXMOXXOTKQ-UHFFFAOYSA-N	312.431		chebi:35618		lincs	LSM-19359;	;formula	C18H20N2OS
chebi:80782				Callystatin A		QPJTWGLLJWBDQW-KMMMXHTBSA-N	InChI=1S/C29H44O4/c1-8-22(5)28(31)24(7)29(32)23(6)18-20(3)12-10-13-21(4)19-25(9-2)16-17-26-14-11-15-27(30)33-26/h10-12,15-19,21-24,26,28,31H,8-9,13-14H2,1-7H3/b12-10+,17-16+,20-18+,25-19-/t21-,22+,23-,24+,26-,28-/m1/s1	C29H44O4	456.65730	CC[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)\\C=C(C)\\C=C\\C[C@@H](C)\\C=C(CC)/C=C/[C@H]1CC=CC(=O)O1				cas	189883-16-7;	;kegg	C16891;	;formula	C29H44O4
chebi:94487				LSM-5249		DDNCQMVWWZOMLN-UNMCSNQZSA-N	C22H26N2O2	InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22-/m0/s1	350.455	CC[C@@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC				lincs	LSM-5249;	;formula	C22H26N2O2
chebi:44934				pentaglyme		C12H26O6	DMDPGPKXQDIQQG-UHFFFAOYSA-N	pentaethyleneglycol dimethyl ether	InChI=1S/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3	266.33124	COCCOCCOCCOCCOCCOC	1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE	2,5,8,11,14,17-hexaoxaoctadecane		chebi:46774		beilstein	1908876;	;pdbechem	PG6;	;formula	C12H26O6;	;gmelin	336126;	;cas	1191-87-3;	;drugbank	DB02580
chebi:70366				Maoesin D		C24H30O8	FUWZKRPAEKGTSW-MIWKWXCYSA-N	InChI=1S/C24H30O8/c1-12-15-5-6-16-22-8-7-17(32-14(3)26)21(4,10-30-13(2)25)18(22)20(28)24(29,31-11-22)23(16,9-15)19(12)27/h5-6,15-18,20,28-29H,1,7-11H2,2-4H3/t15-,16+,17+,18-,20+,21-,22-,23+,24+/m1/s1	3beta,19-diacetoxy-6beta,7beta,11alpha-trihydroxy-7alpha,20-epoxy-ent-kaur-11,16-dien-15-one	446.49020	[H][C@@]12C[C@@]3(C(=O)C1=C)[C@@]([H])(C=C2)[C@]12CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)[C@]3(O)OC2				pmid	20949916;	;formula	C24H30O8
chebi:31669				hexestrol		Hexestrol	270.367	InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3	C=1C=C(C=CC1O)C(CC)C(CC)C2=CC=C(C=C2)O	Exestrol	PBBGSZCBWVPOOL-UHFFFAOYSA-N	C18H22O2				cas	5635-50-7;	;lincs	LSM-4300;	;kegg	C13101	D01641;	;formula	C18H22O2
chebi:47284				1-(2-\{[(6-amino-2-methylpyridin-3-yl)methyl]amino\}ethyl)-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1,4-dihydropyrazin-2-ol		C20H30ClF2N7O	[H]O[C@@]1([H])N(C(Cl)=C([H])N=C1N([H])C([H])([H])C(F)(F)c1nc([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])N([H])C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])N([H])[C@]1([H])C([H])([H])[H]	InChI=1S/C20H30ClF2N7O/c1-13-14(5-6-17(24)29-13)10-25-8-9-30-16(21)11-27-18(19(30)31)28-12-20(22,23)15-4-2-3-7-26-15/h2-4,7,11,13-14,17,19,25,29,31H,5-6,8-10,12,24H2,1H3,(H,27,28)/t13-,14-,17-,19-/m1/s1	(2S)-1-[2-({[(2R,3S,6R)-6-amino-2-methylpiperidin-3-yl]methyl}amino)ethyl]-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1,2-dihydropyrazin-2-ol	MQHPMJMCBRFLML-BCXHYRKLSA-N	457.94829	1-(2-{[(6-amino-2-methylpyridin-3-yl)methyl]amino}ethyl)-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1,4-dihydropyrazin-2-ol				pdbechem	C1D;	;formula	C20H30ClF2N7O
chebi:45524				4-methyl-N-\{(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl\}benzenesulfonamide		[H]N(C1=NC(=O)\\C(S1)=C(/[H])c1oc(c([H])c1[H])C([H])([H])[H])S(=O)(=O)c1c([H])c([H])c(c([H])c1[H])C([H])([H])[H]	C16H14N2O4S2	MXAPQGDBWFYKKX-ZROIWOOFSA-N	362.42544	4-METHYL-N-{(5E)-5-[(5-METHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}BENZENESULFONAMIDE	4-methyl-N-{(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}benzenesulfonamide	InChI=1S/C16H14N2O4S2/c1-10-3-7-13(8-4-10)24(20,21)18-16-17-15(19)14(23-16)9-12-6-5-11(2)22-12/h3-9H,1-2H3,(H,17,18,19)/b14-9-		chebi:35358		pdbechem	RNA;	;formula	C16H14N2O4S2
chebi:48662				ethyl [5-benzyloxy-4'-(trifluoromethyl)biphenyl-3-yl]acetate		BXQYJDWWXUUYCC-UHFFFAOYSA-N	C24H21F3O3	CCOC(=O)Cc1cc(OCc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F	414.41690	InChI=1S/C24H21F3O3/c1-2-29-23(28)14-18-12-20(19-8-10-21(11-9-19)24(25,26)27)15-22(13-18)30-16-17-6-4-3-5-7-17/h3-13,15H,2,14,16H2,1H3	(5-benzyloxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid ethyl ester	ethyl [5-benzyloxy-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]acetate		chebi:48663	chebi:23990	chebi:59859		patent	EP1849762;	;formula	C24H21F3O3
chebi:93441				6-(3-chlorophenyl)-N-(3-pyridinylmethyl)-4-quinazolinamine		GFBAXKPFFJYGHZ-UHFFFAOYSA-N	C20H15ClN4	InChI=1S/C20H15ClN4/c21-17-5-1-4-15(9-17)16-6-7-19-18(10-16)20(25-13-24-19)23-12-14-3-2-8-22-11-14/h1-11,13H,12H2,(H,23,24,25)	C1=CC(=CC(=C1)Cl)C2=CC3=C(C=C2)N=CN=C3NCC4=CN=CC=C4	346.814				lincs	LSM-3845;	;formula	C20H15ClN4
chebi:72379				phosphatidylserine 48:1(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS 48:1	957.3754	phosphatidylserine(48:1)	PS(48:1)	C54H103NO10P		chebi:57262		formula	C54H103NO10P
chebi:69229				caerulomycin J		C13H13N3O2	243.26120	N-[(4-hydroxy-2,2'-bipyridin-6-yl)methyl]acetamide	InChI=1S/C13H13N3O2/c1-9(17)15-8-10-6-11(18)7-13(16-10)12-4-2-3-5-14-12/h2-7H,8H2,1H3,(H,15,17)(H,16,18)	IXDVQWRMMLGZLB-UHFFFAOYSA-N	CC(=O)NCc1cc(O)cc(n1)-c1ccccn1		chebi:22160		pmid	21770434;	;formula	C13H13N3O2;	;reaxys	21856156
chebi:52367		chebi:34095	chebi:19071		1-naphthaldehyde		1-Formylnaphthalene	1-Naphthalenecarboxaldehyde	InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H	1-Naphthaldehyde	SQAINHDHICKHLX-UHFFFAOYSA-N	naphthalene-1-carbaldehyde	156.18060	C11H8O	alpha-naphthal	[H]C(=O)c1cccc2ccccc12	alphaalpha-naphthaldehyde		chebi:52366		cas	66-77-3;	;kegg	C14090;	;hmdb	HMDB60325;	;formula	C11H8O;	;um-bbd_compid	c0721;	;beilstein	386082;	;metacyc	CPD-7614;	;pmid	24377839;	;reaxys	386082
chebi:33150				hexahelicene		C26H16	c1ccc2c(c1)ccc1ccc3ccc4ccc5ccccc5c4c3c21	hexahelicene	InChI=1S/C26H16/c1-3-7-22-17(5-1)9-11-19-13-15-21-16-14-20-12-10-18-6-2-4-8-23(18)25(20)26(21)24(19)22/h1-16H	phenanthro[3,4-c]phenanthrene	UOYPNWSDSPYOSN-UHFFFAOYSA-N	[6]helicene	328.40524				cas	187-83-7;	;formula	C26H16
chebi:115294				N-[(4S,7S,8R)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C28H36FN3O5/c1-6-9-26(33)30-20-12-13-24-22(14-20)27(34)31(4)16-25(36-5)18(2)15-32(19(3)17-37-24)28(35)21-10-7-8-11-23(21)29/h7-8,10-14,18-19,25H,6,9,15-17H2,1-5H3,(H,30,33)/t18-,19-,25-/m0/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C	C28H36FN3O5	513.602	CNOFTFCPQVHJBJ-MHPIHPPYSA-N		chebi:24995		lincs	LSM-26751;	;formula	C28H36FN3O5
chebi:17377		chebi:13894	chebi:12136	chebi:3068	chebi:22755	chebi:22756		bergaptol		5-Hydroxyfuranocoumarin	202.16294	5-Hydroxypsoralen	Oc1c2ccoc2cc2oc(=O)ccc12	InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H	4-hydroxy-7H-furo[3,2-g]chromen-7-one	C11H6O4	Bergaptol	GIJHDGJRTUSBJR-UHFFFAOYSA-N		chebi:52058		cas	486-60-2;	;kegg	C00758;	;knapsack	C00000581;	;formula	C11H6O4
chebi:69388				oxyprotostemonine		431.47890	[H][C@]1(C[C@H](C)C(=O)O1)[C@]1([H])C[C@H]2O[C@@]34CCCN1[C@]2([H])[C@@]3([H])[C@H](C)\\C(O4)=C1OC(=O)C(C)=C\\1OC	C23H29NO7	VWLSPPQJJDUUFR-VIALMDKBSA-N	InChI=1S/C23H29NO7/c1-10-8-14(28-21(10)25)13-9-15-17-16-11(2)19(20-18(27-4)12(3)22(26)29-20)31-23(16,30-15)6-5-7-24(13)17/h10-11,13-17H,5-9H2,1-4H3/b20-19-/t10-,11-,13-,14-,15+,16+,17-,23+/m0/s1				pmid	21049906	21902195;	;formula	C23H29NO7
chebi:114485				4-methylbenzoic acid [6-[[[5-[[cyclopropyl(oxo)methyl]amino]-1,3,4-thiadiazol-2-yl]thio]methyl]-4-oxo-3-pyranyl] ester		C20H17N3O5S2	443.499	InChI=1S/C20H17N3O5S2/c1-11-2-4-13(5-3-11)18(26)28-16-9-27-14(8-15(16)24)10-29-20-23-22-19(30-20)21-17(25)12-6-7-12/h2-5,8-9,12H,6-7,10H2,1H3,(H,21,22,25)	CC1=CC=C(C=C1)C(=O)OC2=COC(=CC2=O)CSC3=NN=C(S3)NC(=O)C4CC4	NHDDLLUQIKTIAC-UHFFFAOYSA-N		chebi:36054		lincs	LSM-25946;	;formula	C20H17N3O5S2
chebi:84806				beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-[(17Z)-hexacosenoyl]sphingosine		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\\C=C/CCCCCCCC	ZUFRMROYCSRBIP-TWQSLPFBSA-N	InChI=1S/C56H105NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(61)57-44(45(60)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)43-67-55-53(66)51(64)54(47(42-59)69-55)70-56-52(65)50(63)49(62)46(41-58)68-56/h17-18,37,39,44-47,49-56,58-60,62-66H,3-16,19-36,38,40-43H2,1-2H3,(H,57,61)/b18-17-,39-37+/t44-,45+,46+,47+,49-,50-,51+,52+,53+,54+,55+,56-/m0/s1	(17Z)-N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacos-17-enamide	C56H105NO13	1000.43180	N-(17Z-hexacosenoyl)-1-b-lactosyl-sphing-4-enine	LacCer(d18:1/26:1(17Z))		chebi:17950		hmdb	HMDB04873;	;formula	C56H105NO13;	;lipid_maps_instance	LMSP0501AB10
chebi:111154				1-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3	554.722	InChI=1S/C31H46N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,36H,10-12,17,19-21H2,1-6H3,(H,32,38)/t22-,23-,24+,29+/m1/s1	C31H46N4O5	KAHNNCGHTWSOBA-CHCBTGSZSA-N		chebi:24995		lincs	LSM-22597;	;formula	C31H46N4O5
chebi:119299				LSM-30748		C30H40N4O4	InChI=1S/C30H40N4O4/c1-19(2)31-30(37)32(5)16-26-20(3)15-34(21(4)17-35)29(36)28-27(23-12-8-7-11-22(23)18-38-26)24-13-9-10-14-25(24)33(28)6/h7-14,19-21,26,35H,15-18H2,1-6H3,(H,31,37)/t20-,21-,26-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC(C)C)C4=CC=CC=C4N2C)[C@H](C)CO	OXCUXFUTEKJJPF-IPVFLDMMSA-N	520.664		chebi:46867		lincs	LSM-30748;	;formula	C30H40N4O4
chebi:99009				N-[(5R,6R,9S)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		KGYIFIZLZVXLPC-WYEJZRMESA-N	501.591	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC(=CC=C3)F	C27H36FN3O5	InChI=1S/C27H36FN3O5/c1-18-13-31(14-20-7-6-8-21(28)11-20)19(2)16-36-24-12-22(29-26(32)17-34-4)9-10-23(24)27(33)30(3)15-25(18)35-5/h6-12,18-19,25H,13-17H2,1-5H3,(H,29,32)/t18-,19+,25+/m1/s1		chebi:24995		lincs	LSM-10388;	;formula	C27H36FN3O5
chebi:43549				1-deoxy-1-[(5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-D-ribitol		C9H14N4O8	1-deoxy-1-[(5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-D-ribitol	[H]OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])N([H])c1n([H])c(=O)n([H])c(=O)c1[N+]([O-])=O	KSKGHNZSCSCHEQ-RPDRRWSUSA-N	306.22962	5-NITRO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE	InChI=1S/C9H14N4O8/c14-2-4(16)6(17)3(15)1-10-7-5(13(20)21)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H3,10,11,12,18,19)/t3-,4+,6-/m0/s1				pdbechem	INI;	;formula	C9H14N4O8
chebi:127891				1-(4-fluorophenyl)-3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		C31H34F4N4O4	602.621	TWIGAEAIANFZGS-VKIDHGPPSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	InChI=1S/C31H34F4N4O4/c1-19-15-39(20(2)18-40)29(41)25-5-4-6-26(37-30(42)36-24-13-11-23(32)12-14-24)28(25)43-27(19)17-38(3)16-21-7-9-22(10-8-21)31(33,34)35/h4-14,19-20,27,40H,15-18H2,1-3H3,(H2,36,37,42)/t19-,20+,27-/m0/s1				lincs	LSM-39447;	;formula	C31H34F4N4O4
chebi:70307				Camphoratin H		424.65850	C29H44O2	InChI=1S/C29H44O2/c1-17(2)18(3)8-9-19(4)22-12-13-24-21-10-11-23-20(5)25(30)14-15-28(23,6)27(21)26(31)16-29(22,24)7/h17,19-20,22-24H,3,8-16H2,1-2,4-7H3/t19-,20+,22-,23+,24+,28+,29-/m1/s1	[H][C@@]12CCC3=C(C(=O)C[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CCC(=O)[C@H]2C	AYSIOTAFSDKQCL-TVLOBTIESA-N	4alpha-methylergosta-8,24(28)-diene-3,11-dione				pmid	21028898;	;formula	C29H44O2
chebi:116597				3-(4-methoxyphenyl)-6-phenyl-4-thieno[2,3-d]pyrimidinone		InChI=1S/C19H14N2O2S/c1-23-15-9-7-14(8-10-15)21-12-20-18-16(19(21)22)11-17(24-18)13-5-3-2-4-6-13/h2-12H,1H3	334.393	DPXOMSYGFJNGFP-UHFFFAOYSA-N	COC1=CC=C(C=C1)N2C=NC3=C(C2=O)C=C(S3)C4=CC=CC=C4	C19H14N2O2S				lincs	LSM-28052;	;formula	C19H14N2O2S
chebi:3761				clorazepic acid		OC(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O	InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)	314.72300	Clorazepate	C16H11ClN2O3	XDDJGVMJFWAHJX-UHFFFAOYSA-N	7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylic acid	Clorazepic acid	7-chloro-2,3-dihydro-2,2-dihydroxy-5-phenyl-1H-1,4-benzodiazepine-3-carboxylic acid				wikipedia	Clorazepate;	;cas	23887-31-2;	;kegg	C06921;	;formula	C16H11ClN2O3;	;drugbank	DB00628;	;beilstein	757058;	;patent	US3516988	NL6507637
chebi:83195				glycerophosphoglycerophosphate anion				chebi:62643		
chebi:76334				hexacosanedioic acid		OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	C26H50O4	InChI=1S/C26H50O4/c27-25(28)23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(29)30/h1-24H2,(H,27,28)(H,29,30)	JJWZFUFNJNGKAF-UHFFFAOYSA-N	426.67280	hexacosanedioic acid		chebi:28383		reaxys	1805140;	;formula	C26H50O4;	;lipid_maps_instance	LMFA01170040
chebi:80291				aliphatic nitrile		[*]C#N	CNR	an aliphatic nitrile		chebi:18379		kegg	C16072;	;formula	CNR
chebi:118898				1-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(3-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]-3-(2-methoxyphenyl)urea		InChI=1S/C23H28N6O4/c1-32-21-7-3-2-6-18(21)25-23(31)26-19-9-8-17(33-22(19)15-30)10-12-29-14-20(27-28-29)16-5-4-11-24-13-16/h2-7,11,13-14,17,19,22,30H,8-10,12,15H2,1H3,(H2,25,26,31)/t17-,19+,22+/m0/s1	452.507	COC1=CC=CC=C1NC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCN3C=C(N=N3)C4=CN=CC=C4	IYNBDOOKZCJAQL-LRXVAGHRSA-N	C23H28N6O4				lincs	LSM-30347;	;formula	C23H28N6O4
chebi:15755		chebi:59453	chebi:11900	chebi:58663	chebi:20211		3alpha,7alpha,12beta-trihydroxy-5beta-cholanate		[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O	3alpha,7alpha,12beta-trihydroxy-5beta-cholanate	InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1	3alpha,7alpha,12beta-trihydroxy-5beta-cholan-24-oate	BHQCQFFYRZLCQQ-KRHHAYMPSA-M	C24H39O5	407.56350		chebi:36235		formula	C24H39O5
chebi:19363				2,5-bis(aziridin-1-yl)-1,4-benzoquinone		RCWJMKCTHJPXJV-UHFFFAOYSA-N	2,5-bis(1-aziridynyl)benzoquinone	2,5-bis(aziridino)-1,4-benzoquinone	2,5-bis(ethyleneimino)-1,4-benzoquinone	C10H10N2O2	2,5-bis(1-aziridinyl)-p-benzoquinone	TW 13	190.19868	2,5-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione	2,5-di(ethyleneimino)-1,4-benzoquinone	2,5-bis-ethyleniminobenzoquinone	2,5,-bis(ethyleneimine)-1,4-benzoquinone	DZQ	3,6-diaziridinyl-1,4-benzoquinone	2,5-Bisaethyleniminobenzochinon-1,4	InChI=1S/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2	ethylenimine quinone	2,5-bis(aziridino)benzoquinone	2,5-bisethyleneiminebenzoquinone	2,5,-bisethylene-imine-1,4-benzoquinone	O=C1C=C(N2CC2)C(=O)C=C1N1CC1	2,5-diaziridinyl-1,4-benzoquinone	2,5-bis(1-aziridinyl)-2,5-cyclohexadiene-1,4-dione		chebi:132124		beilstein	169182;	;cas	526-62-5;	;pmid	10978162	8461296	1751490	17094478	11211879	9690517	13415397	10373575	8137269;	;formula	C10H10N2O2;	;reaxys	169182
chebi:119369				LSM-30818		InChI=1S/C32H38N4O3/c1-22-17-36(23(2)20-37)32(38)31-30(27-11-7-8-12-28(27)35(31)4)26-10-6-5-9-25(26)21-39-29(22)19-34(3)18-24-13-15-33-16-14-24/h5-16,22-23,29,37H,17-21H2,1-4H3/t22-,23+,29+/m1/s1	VVAFPBTXPBKEIX-AFKLWXAFSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=NC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	526.670	C32H38N4O3		chebi:46867		lincs	LSM-30818;	;formula	C32H38N4O3
chebi:91226				hexahomomethionine S-oxide		2-amino-10-(methylsulfinyl)decanoic acid	O=C(O)C(N)CCCCCCCCS(C)=O	hexahomo-Met S-oxide	InChI=1S/C11H23NO3S/c1-16(15)9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)	249.372	C11H23NO3S	QRXRWDDFTQIZAV-UHFFFAOYSA-N	2-amino-10-(methanesulfinyl)decanoic acid		chebi:83925	chebi:26834		reaxys	28063957;	;formula	C11H23NO3S;	;pmid	25457500
chebi:17977		chebi:13881	chebi:3035	chebi:25820		benzosemiquinone		109.10270	(4-hydroxyphenyl)oxidanyl	1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl	4-Hydroxyphenoxy radical	p-Benzosemiquinone	semiquinone radical	benzosemiquinone	Benzosemiquinone	InChI=1S/C6H5O2/c7-5-1-2-6(8)4-3-5/h1-4,7H	p-benzosemiquinone radical	hydroquinone radical	XLHUBROMZOAQMV-UHFFFAOYSA-N	C6H5O2	4-hydroxyphenyloxyl	[O]c1ccc(O)cc1				kegg	C02389;	;reaxys	2040548;	;formula	C6H5O2
chebi:129508				(1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-[oxo(2-pyridinyl)methyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		InChI=1S/C30H30FN5O4/c1-40-21-9-10-22-24(16-21)34-27-25(17-37)36(29(39)33-20-7-5-19(31)6-8-20)18-30(26(22)27)11-14-35(15-12-30)28(38)23-4-2-3-13-32-23/h2-10,13,16,25,34,37H,11-12,14-15,17-18H2,1H3,(H,33,39)/t25-/m0/s1	C30H30FN5O4	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)C(=O)C5=CC=CC=N5)C(=O)NC6=CC=C(C=C6)F)CO	543.590	VVMXCBAVFRMIBD-VWLOTQADSA-N				lincs	LSM-41059;	;formula	C30H30FN5O4
chebi:19342				2,4-diamino-6-nitrotoluene		C7H9N3O2	4-methyl-5-nitrobenzene-1,3-diamine	InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3	Cc1c(N)cc(N)cc1[N+]([O-])=O	DFZSBQYOXAUYCB-UHFFFAOYSA-N	2-Nitro-4,6-diaminotoluene	167.16530				cas	6629-29-4;	;kegg	C16396;	;hmdb	HMDB60362;	;reaxys	3049869;	;formula	C7H9N3O2
chebi:9639				Tos-Arg-CH2Cl		Cc1ccc(cc1)S(=O)(=O)N[C@H](CCl)CCCNC(N)=N	KSANPNINIDIXQR-NSHDSACASA-N	C13H21ClN4O2S	InChI=1S/C13H21ClN4O2S/c1-10-4-6-12(7-5-10)21(19,20)18-11(9-14)3-2-8-17-13(15)16/h4-7,11,18H,2-3,8-9H2,1H3,(H4,15,16,17)/t11-/m0/s1	Tos-Arg-CH2Cl	332.851				kegg	C02087;	;formula	C13H21ClN4O2S
chebi:26512				quinolinemonocarboxylic acid		quinolinemonocarboxylic acids		chebi:33859		formula	
chebi:6151				(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid		(3R,5S)-1-Pyrroline-3-hydroxy-5-carboxylate	C5H7NO3	129.11402	WFOFKRKDDKGRIK-DMTCNVIQSA-N	(2S,4R)-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid	3-Hydroxy-L-1-pyrroline-5-carboxylate	InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/t3-,4+/m1/s1	[H][C@]1(C[C@@H](O)C=N1)C(O)=O	L-1-Pyrroline-3-hydroxy-5-carboxylate		chebi:27391		beilstein	3947;	;kegg	C04281;	;formula	C5H7NO3
chebi:126020				(6R,7S,8S)-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C26H27FN2O3	VMZNVRZPRJWEKA-ARNLJNQMSA-N	434.504	CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC(=CC=C4)F	InChI=1S/C26H27FN2O3/c1-17(2)5-3-6-18-9-11-19(12-10-18)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)20-7-4-8-21(27)13-20/h4,7-13,17,22-23,25,30H,5,14-16H2,1-2H3/t22-,23+,25-/m0/s1				lincs	LSM-37587;	;formula	C26H27FN2O3
chebi:95902				1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		543.615	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@H](C)CO	C30H33N5O5	IVQXIBZAZBUJJC-ISCCLHIJSA-N	InChI=1S/C30H33N5O5/c1-20-17-35(21(2)19-36)29(37)26-14-23(9-8-22-10-12-31-13-11-22)16-32-28(26)40-27(20)18-34(3)30(38)33-24-6-5-7-25(15-24)39-4/h5-7,10-16,20-21,27,36H,17-19H2,1-4H3,(H,33,38)/t20-,21+,27-/m0/s1				lincs	LSM-7281;	;formula	C30H33N5O5
chebi:107610				N-[4-[4-(1-pyrrolidinylsulfonyl)phenyl]-2-thiazolyl]-2,3-dihydro-1,4-benzodioxin-3-carboxamide		471.552	C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C3=CSC(=N3)NC(=O)C4COC5=CC=CC=C5O4	C22H21N3O5S2	InChI=1S/C22H21N3O5S2/c26-21(20-13-29-18-5-1-2-6-19(18)30-20)24-22-23-17(14-31-22)15-7-9-16(10-8-15)32(27,28)25-11-3-4-12-25/h1-2,5-10,14,20H,3-4,11-13H2,(H,23,24,26)	UQGXWGVQAVBUGD-UHFFFAOYSA-N		chebi:35358		lincs	LSM-18966;	;formula	C22H21N3O5S2
chebi:48842				dimethyl selenite		157.02724	dimethyl selenite	NTEFHFJOCXLHIX-UHFFFAOYSA-N	InChI=1S/C2H6O3Se/c1-4-6(3)5-2/h1-2H3	C2H6O3Se	CO[Se](=O)OC				beilstein	1700257;	;gmelin	240084;	;formula	C2H6O3Se
chebi:108001				4-[[7-methyl-4-(phenylthio)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine		411.586	URCOLTFOBLDFKR-UHFFFAOYSA-N	C22H25N3OS2	InChI=1S/C22H25N3OS2/c1-15-7-8-17-18(13-15)28-22-20(17)21(27-16-5-3-2-4-6-16)23-19(24-22)14-25-9-11-26-12-10-25/h2-6,15H,7-14H2,1H3	CC1CCC2=C(C1)SC3=C2C(=NC(=N3)CN4CCOCC4)SC5=CC=CC=C5		chebi:35683		lincs	LSM-19378;	;formula	C22H25N3OS2
chebi:17650		chebi:58221	chebi:24633	chebi:3893	chebi:14023		cortisol		Cortisol	hydrocortisone	hydrocortisonum	(11beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione	Kendall's compound F	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO	11beta-hydrocortisone	11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione	17-hydroxycorticosterone	JYGXADMDTFJGBT-VWUMJDOOSA-N	hidrocortisona	362.45990	Hydrocortisone	11beta,17alpha,21-trihydroxy-4-pregnene-3,20-dione	Reichstein's substance M	11beta,17,21-trihydroxypregn-4-ene-3,20-dione	C21H30O5	InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1	4-pregnen-11beta,17alpha,21-triol-3,20-dione	cortisol		chebi:36885	chebi:47788		wikipedia	Hydrocortisone;	;beilstein	1354819;	;pdbechem	HCY;	;kegg	D00088	C00735;	;formula	C21H30O5;	;drugbank	DB00741;	;cas	50-23-7;	;patent	US2602769;	;lipid_maps_instance	LMST02030001;	;pmid	2268561	10438974;	;lincs	LSM-5980
chebi:103598				4,4,4-trifluoro-N-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	C30H47F3N4O6	InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)35-23-10-11-25-24(15-23)28(40)37(21(4)18-38)16-20(3)26(42-14-8-7-9-22(5)43-25)17-36(6)27(39)12-13-30(31,32)33/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H2,34,35,41)/t20-,21-,22-,26+/m1/s1	616.714	NPRRWKGRZALGNG-BILGYAHESA-N		chebi:24995		lincs	LSM-14942;	;formula	C30H47F3N4O6
chebi:65775				2alpha-acetoxy-1alpha-hydroxy-6beta,9beta,15-tribenzoyloxy-beta-dihydroagarofuran		2alpha-acetoxy-1alpha-hydroxy-6beta,9beta,15-tribenzoyloxy-beta-dihydroagarofuran	InChI=1S/C38H40O10/c1-23-20-29(45-24(2)39)31(40)37(22-44-33(41)25-14-8-5-9-15-25)30(46-34(42)26-16-10-6-11-17-26)21-28-32(38(23,37)48-36(28,3)4)47-35(43)27-18-12-7-13-19-27/h5-19,23,28-32,40H,20-22H2,1-4H3/t23-,28-,29+,30+,31+,32-,37-,38-/m1/s1	[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(=O)c4ccccc4)[C@@H](O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1)OC(C)=O	656.71820	(3R,5S,5aS,6R,7S,9R,9aS,10R)-7-(acetyloxy)-5a-[(benzoyloxy)methyl]-6-hydroxy-2,2,9-trimethyloctahydro-2H-3,9a-methano-1-benzoxepine-5,10-diyl dibenzoate	ZKSJYLLIQBNONM-MYQHGJAJSA-N	C38H40O10		chebi:35681	chebi:36054	chebi:47622		reaxys	11042046;	;formula	C38H40O10;	;pmid	17315960
chebi:73579				Leu-Val		LV	230.30400	L-Leu-L-Val	leucylvaline	InChI=1S/C11H22N2O3/c1-6(2)5-8(12)10(14)13-9(7(3)4)11(15)16/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1	MDSUKZSLOATHMH-IUCAKERBSA-N	C11H22N2O3	CC(C)C[C@H](N)C(=O)N[C@@H](C(C)C)C(O)=O	L-leucyl-L-valine	L-V		chebi:46761		hmdb	HMDB28942;	;reaxys	1727418;	;formula	C11H22N2O3
chebi:102788				3-(4-chlorophenyl)-1-[(2R,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea		InChI=1S/C24H33Cl2N3O3/c1-17(13-29(18(2)16-30)14-19-7-5-6-8-22(19)26)23(32-4)15-28(3)24(31)27-21-11-9-20(25)10-12-21/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,27,31)/t17-,18-,23+/m1/s1	C24H33Cl2N3O3	482.444	C[C@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@H](CN(C)C(=O)NC2=CC=C(C=C2)Cl)OC	REZGKQRSIIUNQT-PNCHPQGNSA-N				lincs	LSM-14134;	;formula	C24H33Cl2N3O3
chebi:29621				MK826		MK826	WQQHQJCEAFGLEA-UHFFFAOYSA-N	C21H23N3O7S2	InChI=1S/C21H23N3O7S2/c1-8-14-13(9(2)25)18(27)24(14)15(20(30)31)16(8)33-21-23-12(7-32-21)17(26)22-11-5-3-4-10(6-11)19(28)29/h3-6,8-9,12-14,21,23,25H,7H2,1-2H3,(H,22,26)(H,28,29)(H,30,31)	493.556	CC(O)C1C2C(C)C(SC3NC(CS3)C(=O)Nc3cccc(c3)C(O)=O)=C(N2C1=O)C(O)=O		chebi:46633		kegg	C12017;	;formula	C21H23N3O7S2
chebi:53377				poly(glycerol 1-O-monomethacrylate) macromolecule		polyglycerol monomethacrylate	poly(glycerol monomethacrylate)	poly(1,2-dihydroxyethyl methacrylate)	PGMA	poly(glycerol 1-O-monomethacrylate)	Polyglycerylmethacrylate	(C6H10O4)n	poly(glycerolmonomethacrylate)	poly{1-[(1,2-dihydroxyethoxy)carbonyl]-1-methylethylene}				cas	28474-30-8;	;formula	(C6H10O4)n
chebi:123891				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		JFKKEIVDTMFBMW-JYUFKMNQSA-N	593.736	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@@H](C)CO	C32H39N3O6S	InChI=1S/C32H39N3O6S/c1-22-10-13-28(14-11-22)42(39,40)34(4)20-30-23(2)19-35(24(3)21-36)32(38)18-26-17-27(12-15-29(26)41-30)33-31(37)16-25-8-6-5-7-9-25/h5-15,17,23-24,30,36H,16,18-21H2,1-4H3,(H,33,37)/t23-,24-,30-/m0/s1		chebi:35358		lincs	LSM-35333;	;formula	C32H39N3O6S
chebi:110694				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methylbenzenesulfonamide		C24H33N3O5S	475.603	InChI=1S/C24H33N3O5S/c1-16-7-6-8-20(11-16)33(29,30)26-19-9-10-21-22(12-19)32-15-18(3)25-13-17(2)23(31-5)14-27(4)24(21)28/h6-12,17-18,23,25-26H,13-15H2,1-5H3/t17-,18+,23+/m1/s1	XSBCZNRPWNAZBQ-STSQHVNTSA-N	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)C)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-22139;	;formula	C24H33N3O5S
chebi:117932				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		YALXHXGZPIMCNA-KMDXXIMOSA-N	C1COCCC1C(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	InChI=1S/C26H30N2O5/c29-17-24-23(28-26(31)20-12-14-32-15-13-20)11-10-22(33-24)16-25(30)27-21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-11,20,22-24,29H,12-17H2,(H,27,30)(H,28,31)/t22-,23-,24+/m0/s1	C26H30N2O5	450.528				lincs	LSM-29381;	;formula	C26H30N2O5
chebi:105129				3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione		C14H17N3S2	CC1CCC2=C(C1)SC=C2C3=NNC(=S)N3CC=C	291.438	InChI=1S/C14H17N3S2/c1-3-6-17-13(15-16-14(17)18)11-8-19-12-7-9(2)4-5-10(11)12/h3,8-9H,1,4-7H2,2H3,(H,16,18)	AMDCSXGQMORJKP-UHFFFAOYSA-N				lincs	LSM-16492;	;formula	C14H17N3S2
chebi:113894				N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide		JVFXTLNLNPGAHH-STSQHVNTSA-N	490.614	InChI=1S/C25H34N2O6S/c1-6-25(29)26(4)15-23-17(2)14-27(18(3)16-28)34(30,31)24-12-9-20(13-22(24)33-23)19-7-10-21(32-5)11-8-19/h7-13,17-18,23,28H,6,14-16H2,1-5H3/t17-,18+,23+/m1/s1	CCC(=O)N(C)C[C@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=C(C=C3)OC)[C@@H](C)CO)C	C25H34N2O6S		chebi:51683		lincs	LSM-25326;	;formula	C25H34N2O6S
chebi:53358				poly(ethylethylene)		(C4H8)n	1-Butene, homopolymer	polyethylethylene	Poly(1-butene)	polyethyl ethylene	poly(1-ethylethylene)	Polybutylene	Polybutene	PEE	poly(but-1-ene)	poly(ethyl ethylene)	Poly-alpha-butylene				cas	9003-28-5	9003-29-6;	;beilstein	9993215;	;kegg	C17390;	;formula	(C4H8)n
chebi:81298				beta-muricholic acid		DKPMWHFRUGMUKF-CRKPLTDNSA-N	beta-Muricholic acid	InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1	C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C24H40O5	3alpha,6beta,7beta-Trihydroxy-5beta-cholan-24-oic acid	5beta-Cholanic acid-3alpha,6beta,7beta-triol	408.57140		chebi:3098		cas	2393-59-1;	;kegg	C17726;	;formula	C24H40O5
chebi:76547				(2E,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA		C45H72N7O17P3S	InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-,25-24+/t34-,38-,39-,40+,44-/m1/s1	1108.07600	(2E,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,9Z,12Z,15Z,18Z)-tetracosa-2,9,12,15,18-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	AVRCOFDAWHWKMB-MNTHWFIHSA-N	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:61910	chebi:51006		formula	C45H72N7O17P3S
chebi:59120				thioproperazine		thioproperazine	N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine-2-sulfonamide	tioproferazina	2-dimethylsulfamido-(10-(3-1-methylpiperazinyl-4)propyl)-phenothiazine	446.62900	CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)S(=O)(=O)N(C)C)CC1	(Thioproperazine)-2-dimethylsulfamido-(10-(3-1-methylpiperazinyl-4)propyl)-phenothiazine	N,N-Dimethyl-10-[3-(4-methyl-1-piperazinyl)propyl]-10H-phenothiazine-2-sulfonamide	C22H30N4O2S2	InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3	VZYCZNZBPPHOFY-UHFFFAOYSA-N	Thioproperazin	thioproperazinum	Thioperazine	Tioproperazina	N,N-Dimethyl-10-[3-(4-methyl-1-piperazinyl)propyl]phenothiazine-2-sulfonamide		chebi:35358		wikipedia	Thioproperazine;	;cas	316-81-4;	;lincs	LSM-2170;	;kegg	D08585;	;hmdb	HMDB15559;	;formula	C22H30N4O2S2;	;patent	GB814512;	;beilstein	633101;	;drugbank	DB01622;	;pmid	6120723	14201648	1650428	35804	14137303	14190465;	;reaxys	633101
chebi:109480				(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(2-furanyl)-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinyl]methanone		InChI=1S/C22H16F4N4O2/c1-12-4-5-13-9-14(23)6-7-17(13)29(12)21(31)16-11-20-27-15(18-3-2-8-32-18)10-19(22(24,25)26)30(20)28-16/h2-3,6-12H,4-5H2,1H3	444.382	CC1CCC2=C(N1C(=O)C3=NN4C(=CC(=NC4=C3)C5=CC=CO5)C(F)(F)F)C=CC(=C2)F	C22H16F4N4O2	OOQHCHRXDFMUNN-UHFFFAOYSA-N				lincs	LSM-20878;	;formula	C22H16F4N4O2
chebi:89913				3,4-Methylenepimelic acid		InChI=1S/C9H12O4/c1-6(3-4-8(10)11)7(2)5-9(12)13/h1-5H2,(H,10,11)(H,12,13)	OC(=O)CCC(=C)C(=C)CC(O)=O	C9H12O4	3,4-dimethylideneheptanedioic acid	CSNVGEOLHZRUFI-UHFFFAOYSA-N	184.190		chebi:35819		hmdb	HMDB59730;	;pmid	2338430;	;formula	C9H12O4
chebi:28269		chebi:2204	chebi:20735		6-oxo-prostaglandin E1		6-Oxoprostaglandin E1	6-Ketoprostaglandin E1	6-Oxo-PGE1	InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+/m0/s1	6-Keto-PGE1	6-Keto-prostaglandin E1	ROUDCKODIMKLNO-CTBSXBMHSA-N	CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(O)=O	C20H32O6	368.46448	(13E,15S)-11alpha,15-dihydroxy-6,9-dioxoprost-13-en-1-oic acid		chebi:26338		kegg	C05962;	;formula	C20H32O6;	;lipid_maps_instance	LMFA03010012;	;cas	67786-53-2;	;reaxys	2904839;	;pmid	6132981	3240016	6360281	3881101	2858551
chebi:131729				cefcapene		cefcapeno	(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino}-3-[(carbamoyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	cefcapene	cefcapenum	InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1	C17H19N5O6S2	453.496	C=1(N2[C@](SCC1COC(N)=O)([C@@](C2=O)(NC(/C(=C\\CC)/C=3N=C(SC3)N)=O)[H])[H])C(=O)O	HJJRIJDTIPFROI-NVKITGPLSA-N		chebi:23066	chebi:23003	chebi:51751	chebi:33575		wikipedia	Cefcapene;	;kegg	D07638;	;formula	C17H19N5O6S2;	;cas	135889-00-8;	;reaxys	6945919;	;pmid	12373482
chebi:123541				N-[(2R,3R,6S)-6-[2-(ethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]cyclopropanecarboxamide		284.352	BTMFLGLOUFNMEW-TUAOUCFPSA-N	CCNC(=O)C[C@@H]1CC[C@H]([C@@H](O1)CO)NC(=O)C2CC2	C14H24N2O4	InChI=1S/C14H24N2O4/c1-2-15-13(18)7-10-5-6-11(12(8-17)20-10)16-14(19)9-3-4-9/h9-12,17H,2-8H2,1H3,(H,15,18)(H,16,19)/t10-,11+,12-/m0/s1				lincs	LSM-34983;	;formula	C14H24N2O4
chebi:100415				1-[[(3S,9S,10S)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C33H55N5O6/c1-22(2)34-33(42)37(6)20-30-23(3)19-38(24(4)21-39)31(40)28-18-27(36-32(41)35-26-13-8-7-9-14-26)15-16-29(28)44-25(5)12-10-11-17-43-30/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,34,42)(H2,35,36,41)/t23-,24+,25-,30+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	RSKGZFLSRBPJST-YDXRHMNESA-N	C33H55N5O6	617.821		chebi:24995		lincs	LSM-11790;	;formula	C33H55N5O6
chebi:124333				(2S,3R)-8-(dimethylamino)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		349.468	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C)[C@H](C)CO	C19H31N3O3	InChI=1S/C19H31N3O3/c1-13-10-22(14(2)12-23)19(24)16-9-15(21(5)6)7-8-17(16)25-18(13)11-20(3)4/h7-9,13-14,18,23H,10-12H2,1-6H3/t13-,14-,18-/m1/s1	WTLSFXRNHZPOMH-HBUWYVDXSA-N		chebi:23665		lincs	LSM-35775;	;formula	C19H31N3O3
chebi:65075				2'-deamino-2'-hydroxyparomamine		InChI=1S/C12H24N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1	N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl alpha-D-glucopyranoside	KXYGCYIEINSYLN-JCLMPDJQSA-N	4-O-(alpha-D-glucopyranosyl)-2-deoxystreptamine	C12H24N2O8	324.32760	4-O-(alpha-D-glucosyl)-2-deoxystreptamine				reaxys	1433324;	;formula	C12H24N2O8
chebi:32499				amineptine		7-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylamino)heptanoic acid	amineptino	amineptine	OC(=O)CCCCCCNC1c2ccccc2CCc2ccccc12	InChI=1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)	Survector	C22H27NO2	amineptinum	Amineptin	337.45530	ONNOFKFOZAJDHT-UHFFFAOYSA-N		chebi:33709	chebi:35744		wikipedia	Amineptine;	;beilstein	2170218;	;kegg	D07335;	;formula	C22H27NO2;	;patent	DE2011806	US3758528;	;cas	57574-09-1;	;drugbank	DB04836;	;pmid	2131927	2141246	9347390	7609861	2698268;	;reaxys	2170218
chebi:109489				N-(2-furanylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinecarboxamide		416.354	KBGGOKIGTSIMGV-UHFFFAOYSA-N	InChI=1S/C20H15F3N4O3/c1-29-13-6-4-12(5-7-13)15-9-17(20(21,22)23)27-18(25-15)10-16(26-27)19(28)24-11-14-3-2-8-30-14/h2-10H,11H2,1H3,(H,24,28)	C20H15F3N4O3	COC1=CC=C(C=C1)C2=NC3=CC(=NN3C(=C2)C(F)(F)F)C(=O)NCC4=CC=CO4				lincs	LSM-20887;	;formula	C20H15F3N4O3
chebi:86046				18-hydroxystearate		18-hydroxyoctadecanoate	VLHZUYUOEGBBJB-UHFFFAOYSA-M	OCCCCCCCCCCCCCCCCCC([O-])=O	C18H35O3	omega-hydroxystearate	299.46920	InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21)/p-1	omega-hydroxyoctadecanoate		chebi:76307	chebi:57560		metacyc	CPD-17640;	;formula	C18H35O3
chebi:72999		chebi:77026	chebi:73797		1,2-dihexadecanoyl-sn-glycero-3-phosphocholine		KILNVBDSWZSGLL-KXQOOQHDSA-N	PC 16:0/16:0	dipalmitoyl-GPC	PC(32:0)	734.03890	InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1	1,2-Dipalmitoyl-sn-glycero-3-phosphatidylcholine	GPC(16:0/16:0)	(2R)-2,3-bis(hexadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	colfoscerili palmitas	1-16:0-2-16:0-phosphatidylcholine	1,2-dipalmitoylphosphatidylcholine	1,2-Dipalmitoyl-L-lecithin	1,2-Bis(hexadecanoyl)-sn-glycero-3-phosphocholine	16:0-16:0-PC	GPCho(16:0/16:0)	Phosphatidylcholine(16:0/16:0)	PC(16:0/16:0)	1,2-dihexadecanoyl-sn-glycero-3-phosphocholine	C40H80NO8P	Phosphatidylcholine(32:0)	Dipalmitoyl phosphatidylcholine	1,2-dipalmitoyl-sn-glycero-3-phosphocholine	GPCho 16:0/16:0	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	palmitate de colfosceril	dipalmitoylphosphatidylcholine	Palmitato de colfoscerilo	colfosceril palmitate	phosphatidylcholine 16:0/16:0		chebi:66850		pmid	22888753	12950167;	;pdbechem	PCF;	;hmdb	HMDB00564;	;formula	734.03890	C40H80NO8P;	;lipid_maps_instance	LMGP01010564;	;cas	63-89-8	2644-64-6;	;metacyc	1-2-DIPALMITOYLPHOSPHATIDYLCHOLINE;	;reaxys	1917966	5799515
chebi:98018				LSM-9397		536.684	InChI=1S/C30H36N2O5S/c1-21-11-5-10-16-29(21)38(35,36)31(4)18-28-22(2)17-32(23(3)19-33)30(34)27-15-9-8-14-26(27)25-13-7-6-12-24(25)20-37-28/h5-16,22-23,28,33H,17-20H2,1-4H3/t22-,23+,28-/m0/s1	RCQCJVVJEHACDL-JWZKTCGFSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4C)[C@H](C)CO	C30H36N2O5S		chebi:35358		lincs	LSM-9397;	;formula	C30H36N2O5S
chebi:6533				loperamide hydrochloride		Cl.CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1	4-(p-Chlorophenyl)-4-hydroxy-N,N-dimethyl-alpha,alpha-diphenyl-1-piperidine butyramide HCl	4-(4-chlorophenyl)-1-[4-(dimethylamino)-4-oxo-3,3-diphenylbutyl]-4-hydroxypiperidin-1-ium chloride	Loperamide HCl	C29H34Cl2N2O2	4-(p-Chlorophenyl)-4-hydroxy-N,N-dimethyl-alpha,alpha-diphenyl-1-piperidinebutyramide monohydrochloride	InChI=1S/C29H33ClN2O2.ClH/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23;/h3-16,34H,17-22H2,1-2H3;1H	PGYPOBZJRVSMDS-UHFFFAOYSA-N	Imodium	513.49800	4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide hydrochloride				cas	34552-83-5;	;drugbank	DB00836;	;kegg	D00729;	;reaxys	4087090;	;formula	C29H34Cl2N2O2
chebi:113389				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)[C@@H](C)CO	DXNYPMFBKGSJNE-FGSXEWAUSA-N	InChI=1S/C24H34F3N5O3/c1-17-12-31(18(2)15-33)23(34)8-5-9-32-21(11-28-29-32)16-35-22(17)14-30(3)13-19-6-4-7-20(10-19)24(25,26)27/h4,6-7,10-11,17-18,22,33H,5,8-9,12-16H2,1-3H3/t17-,18+,22+/m1/s1	C24H34F3N5O3	497.555		chebi:24995		lincs	LSM-24799;	;formula	C24H34F3N5O3
chebi:92367				LSM-2450		441.458	GTRVPJBVKDIFNU-UHFFFAOYSA-N	C20H12FN3O4S2	InChI=1S/C20H12FN3O4S2/c21-16-6-8-18(9-7-16)29(25,26)20(14-23)12-17-4-2-10-24(17)30(27,28)19-5-1-3-15(11-19)13-22/h1-12H	C1=CC(=CC(=C1)S(=O)(=O)N2C=CC=C2C=C(C#N)S(=O)(=O)C3=CC=C(C=C3)F)C#N		chebi:35358		lincs	LSM-2450;	;formula	C20H12FN3O4S2
chebi:122205				N'-[(3-bromo-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetohydrazide		C1C(CN(C1=O)CC(=O)NNC=C2C=C(C=CC2=O)Br)C3=CC=CC=C3	InChI=1S/C19H18BrN3O3/c20-16-6-7-17(24)14(8-16)10-21-22-18(25)12-23-11-15(9-19(23)26)13-4-2-1-3-5-13/h1-8,10,15,21H,9,11-12H2,(H,22,25)	MCCCGOVJEIASGE-UHFFFAOYSA-N	416.269	C19H18BrN3O3				lincs	LSM-33648;	;formula	C19H18BrN3O3
chebi:69441				p-methoxyphenol		NWVVVBRKAWDGAB-UHFFFAOYSA-N	4-Hydroxyanisole	4-Methoxyphenol	C7H8O2	1-Hydroxy-4-methoxybenzene	InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3	COc1ccc(O)cc1	124.13720	Mequinol	p-Guaiacol		chebi:51683		chemidplus	0000150765;	;pmid	21848266;	;formula	C7H8O2
chebi:10072				xanthurenic acid		4,8-dihydroxyquinoline-2-carboxylic acid	C10H7NO4	OC(=O)c1cc(O)c2cccc(O)c2n1	InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)	FBZONXHGGPHHIY-UHFFFAOYSA-N	205.16690		chebi:26512		wikipedia	Xanthurenic_acid;	;hmdb	HMDB00881;	;formula	C10H7NO4;	;cas	59-00-7;	;metacyc	XANTHURENATE;	;pmid	23303071	20617247	4886323	22036934	22491023	21188174	8598102	11045716	22770225	22701629	4614128	23139790;	;reaxys	185954
chebi:109303				2-(3-bromophenyl)-6-methyl-N-(1,2,4-triazol-4-yl)-4-quinolinecarboxamide		CC1=CC2=C(C=C1)N=C(C=C2C(=O)NN3C=NN=C3)C4=CC(=CC=C4)Br	408.252	C19H14BrN5O	ZJPDYYQUXMXISP-UHFFFAOYSA-N	InChI=1S/C19H14BrN5O/c1-12-5-6-17-15(7-12)16(19(26)24-25-10-21-22-11-25)9-18(23-17)13-3-2-4-14(20)8-13/h2-11H,1H3,(H,24,26)				lincs	LSM-20701;	;formula	C19H14BrN5O
chebi:32803		chebi:18672	chebi:330		(R)-4-hydroxymandelic acid		(2R)-hydroxy(4-hydroxyphenyl)acetic acid	168.14672	O[C@@H](C(O)=O)c1ccc(O)cc1	InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1	YHXHKYRQLYQUIH-SSDOTTSWSA-N	4-hydroxy-D-mandelic acid	C8H8O4		chebi:16388		beilstein	6115539;	;kegg	C05343;	;reaxys	6115539;	;formula	C8H8O4
chebi:130668				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C39H47N5O6/c1-26-23-44(27(2)25-45)38(47)33-22-31(41-37(46)30-17-19-40-20-18-30)15-16-35(33)50-28(3)10-7-8-21-49-36(26)24-43(4)39(48)42-34-14-9-12-29-11-5-6-13-32(29)34/h5-6,9,11-20,22,26-28,36,45H,7-8,10,21,23-25H2,1-4H3,(H,41,46)(H,42,48)/t26-,27-,28-,36+/m0/s1	UHIMEEWAODCTDO-MMJWUUHPSA-N	C39H47N5O6	681.822	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54		chebi:24995		lincs	LSM-42217;	;formula	C39H47N5O6
chebi:109831				1-(3-chlorophenyl)sulfonylpyrrolidine		InChI=1S/C10H12ClNO2S/c11-9-4-3-5-10(8-9)15(13,14)12-6-1-2-7-12/h3-5,8H,1-2,6-7H2	ZNZXPUJFWPBWFF-UHFFFAOYSA-N	C1CCN(C1)S(=O)(=O)C2=CC(=CC=C2)Cl	C10H12ClNO2S	245.727		chebi:35358		lincs	LSM-21259;	;formula	C10H12ClNO2S
chebi:114940				2-nitro-4-[(6-nitro-4-quinolinyl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide		521.485	YUOOWNPVFAMPNZ-UHFFFAOYSA-N	C27H19N7O5	InChI=1S/C27H19N7O5/c35-27(32-18-3-1-17(2-4-18)30-19-9-12-28-13-10-19)22-7-5-20(15-26(22)34(38)39)31-25-11-14-29-24-8-6-21(33(36)37)16-23(24)25/h1-16H,(H,28,30)(H,29,31)(H,32,35)	C1=CC(=CC=C1NC2=CC=NC=C2)NC(=O)C3=C(C=C(C=C3)NC4=C5C=C(C=CC5=NC=C4)[N+](=O)[O-])[N+](=O)[O-]		chebi:22702		lincs	LSM-26403;	;formula	C27H19N7O5
chebi:128621				[(1S)-1'-ethylsulfonyl-7-methoxy-2,9-dimethyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		C19H27N3O4S	393.502	QKXFWYIICSVXNI-MRXNPFEDSA-N	InChI=1S/C19H27N3O4S/c1-5-27(24,25)22-11-19(12-22)10-20(2)16(9-23)18-17(19)14-7-6-13(26-4)8-15(14)21(18)3/h6-8,16,23H,5,9-12H2,1-4H3/t16-/m1/s1	CCS(=O)(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C				lincs	LSM-40175;	;formula	C19H27N3O4S
chebi:6019				Isohelenol		C15H18O5	278.301	C[C@@H]1C[C@H]2OC(=O)C(CO)=C2[C@H](O)[C@@]2(C)[C@H]1C=CC2=O	HNDYFBSTNFZJEB-JMLQNSIWSA-N	Isohelenol	InChI=1S/C15H18O5/c1-7-5-10-12(8(6-16)14(19)20-10)13(18)15(2)9(7)3-4-11(15)17/h3-4,7,9-10,13,16,18H,5-6H2,1-2H3/t7-,9+,10-,13+,15+/m1/s1				cas	71013-32-6;	;kegg	C09485;	;knapsack	C00003307;	;formula	C15H18O5
chebi:115558				N-(3,4-dichlorophenyl)-2-[4-(1-piperidinylsulfonyl)-1-piperazinyl]acetamide		HUKBKDHKEFUZNB-UHFFFAOYSA-N	C1CCN(CC1)S(=O)(=O)N2CCN(CC2)CC(=O)NC3=CC(=C(C=C3)Cl)Cl	C17H24Cl2N4O3S	InChI=1S/C17H24Cl2N4O3S/c18-15-5-4-14(12-16(15)19)20-17(24)13-21-8-10-23(11-9-21)27(25,26)22-6-2-1-3-7-22/h4-5,12H,1-3,6-11,13H2,(H,20,24)	435.370		chebi:22475		lincs	LSM-27015;	;formula	C17H24Cl2N4O3S
chebi:96413				N-[[(2S,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)Br)[C@H](C)CO	542.445	InChI=1S/C22H28BrN3O6S/c1-14-11-26(15(2)13-27)22(28)17-9-16(23)10-24-21(17)32-19(14)12-25(3)33(29,30)20-8-6-5-7-18(20)31-4/h5-10,14-15,19,27H,11-13H2,1-4H3/t14-,15-,19-/m1/s1	C22H28BrN3O6S	LJNOUGNZSXLUFQ-SPYBWZPUSA-N		chebi:35358		lincs	LSM-7792;	;formula	C22H28BrN3O6S
chebi:98496				N-[(2R,3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide		328.405	C16H28N2O5	CN(C)C(=O)C[C@@H]1CC[C@@H]([C@@H](O1)CO)NC(=O)C2CCOCC2	WYRQMVCVXSYSKJ-IHRRRGAJSA-N	InChI=1S/C16H28N2O5/c1-18(2)15(20)9-12-3-4-13(14(10-19)23-12)17-16(21)11-5-7-22-8-6-11/h11-14,19H,3-10H2,1-2H3,(H,17,21)/t12-,13-,14-/m0/s1				lincs	LSM-9875;	;formula	C16H28N2O5
chebi:122174				4-(4-tert-butylphenoxy)-5-methoxy-2-phenylpyrimidine		334.412	CC(C)(C)C1=CC=C(C=C1)OC2=NC(=NC=C2OC)C3=CC=CC=C3	UVTPQMAVSUAXIZ-UHFFFAOYSA-N	C21H22N2O2	InChI=1S/C21H22N2O2/c1-21(2,3)16-10-12-17(13-11-16)25-20-18(24-4)14-22-19(23-20)15-8-6-5-7-9-15/h5-14H,1-4H3		chebi:35618		lincs	LSM-33617;	;formula	C21H22N2O2
chebi:20198				3-pyrroline		JVQIKJMSUIMUDI-UHFFFAOYSA-N	2,5-dihydro-1H-pyrrole	C4H7N	InChI=1S/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2	2,5-dihydropyrrole	69.10512	C1NCC=C1	Delta(3)-pyrroline	3-pyrroline		chebi:23763		cas	109-96-6;	;beilstein	103173;	;gmelin	25676;	;formula	C4H7N
chebi:31785				Loxiglumide		C21H30Cl2N2O5	Loxiglumide				cas	107097-80-3;	;kegg	D01113;	;formula	C21H30Cl2N2O5
chebi:115316				3-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		491.602	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C24H33N3O6S/c1-16-13-25-17(2)15-33-22-11-18(9-10-21(22)24(28)27(3)14-23(16)32-5)26-34(29,30)20-8-6-7-19(12-20)31-4/h6-12,16-17,23,25-26H,13-15H2,1-5H3/t16-,17-,23+/m0/s1	C24H33N3O6S	HWGKHULHTVQYGT-HKARXFIJSA-N		chebi:24995		lincs	LSM-26773;	;formula	C24H33N3O6S
chebi:18091		chebi:22657	chebi:2876		asparagusic acid		150.22124	Asparagusic acid	1,2-dithiolane-4-carboxylic acid	OC(=O)C1CSSC1	asparagusic acid	Asparagusate	AYGMEFRECNWRJC-UHFFFAOYSA-N	InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)	C4H6O2S2		chebi:38336	chebi:33576		beilstein	112178;	;cas	2224-02-4;	;kegg	C01892;	;knapsack	C00000304;	;formula	C4H6O2S2
chebi:53266				poly(propylene imine) macromolecule		PPI	poly(propyleneimine)	polypropyleneimine	Azetidine, homopolymer	poly(propylene imine)	poly(iminopropane-1,3-diyl)	polypropylene imine	Polypropylene amine	(C3H7N)n				cas	53860-05-2;	;formula	(C3H7N)n
chebi:78143				fatty alcohol 26:0		O[*]	fatty alcohol 26:0	C26H54O	382.70640		chebi:24026		formula	C26H54O
chebi:101579				LSM-12942		InChI=1S/C29H35N3O3/c1-21-16-32(22(2)19-33)29(34)27-11-7-6-10-26(27)25-9-5-4-8-24(25)20-35-28(21)18-31(3)17-23-12-14-30-15-13-23/h4-15,21-22,28,33H,16-20H2,1-3H3/t21-,22+,28+/m0/s1	C29H35N3O3	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	473.608	KEOFNYFHDQHRAV-PFPZSTESSA-N		chebi:18000		lincs	LSM-12942;	;formula	C29H35N3O3
chebi:15871		chebi:14701	chebi:7792	chebi:25725		o-orsellinate depside		2,4-Dihydroxy-6-methylbenzoic acid 4-carboxy-3-hydroxy-5-methylphenyl ester	Lecanoric acid	Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C(O)=O)c(O)c1	Orsellinate depside	HEMSJKZDHNSSEW-UHFFFAOYSA-N	318.27816	C16H14O7	4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoic acid	InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)		chebi:36054		lincs	LSM-25637;	;kegg	C02868;	;formula	C16H14O7;	;lipid_maps_instance	LMPK13080001;	;cas	480-56-8;	;knapsack	C00017999
chebi:100576				1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		604.781	InChI=1S/C35H48N4O5/c1-24-21-39(25(2)23-40)34(41)30-20-28(37(4)5)17-18-32(30)44-26(3)12-9-10-19-43-33(24)22-38(6)35(42)36-31-16-11-14-27-13-7-8-15-29(27)31/h7-8,11,13-18,20,24-26,33,40H,9-10,12,19,21-23H2,1-6H3,(H,36,42)/t24-,25+,26+,33+/m0/s1	C35H48N4O5	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43	UBYZDEGPUXBRQE-GJFGOQOUSA-N		chebi:24995		lincs	LSM-11950;	;formula	C35H48N4O5
chebi:61664				3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose		554.39100	InChI=1S/C17H31O18P/c18-1-5-9(22)14(13(26)15(27)32-5)34-17-12(25)10(23)8(21)6(33-17)3-31-36(28,29)35-16-11(24)7(20)4(19)2-30-16/h4-27H,1-3H2,(H,28,29)/t4-,5-,6-,7+,8-,9-,10+,11-,12+,13+,14+,15+,16-,17-/m1/s1	VKSIIEJIUCAGDU-INGYFCGZSA-N	OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](COP(O)(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O	C17H31O18P				formula	C17H31O18P
chebi:37999				dithiosalicylic acid		2-hydroxybenzenecarbodithioic acid	C7H6OS2	170.25394	AJQLEJAVGARHGQ-UHFFFAOYSA-N	Oc1ccccc1C(S)=S	2-Hydroxydithiobenzoic acid	InChI=1S/C7H6OS2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)				beilstein	2828634;	;cas	527-89-9;	;formula	C7H6OS2
chebi:3043				Benzoyltropein		Benzoyltropein	CN1C2CCC1C[C@H](C2)OC(=O)c1ccccc1	InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3	C15H19NO2	XQJMXPAEFMWDOZ-UHFFFAOYSA-N	Benzoyltropine	245.317		chebi:36054		cas	19145-60-9;	;kegg	C11381;	;knapsack	C00025552;	;formula	C15H19NO2
chebi:24149				galactonic acid		C6H12O7		chebi:33752		pmid	14680973;	;formula	C6H12O7
chebi:28870		chebi:10196	chebi:22350		1-O-all-trans-retinoyl-beta-glucuronic acid		MTGFYEHKPMOVNE-NEFMKCFNSA-N	C26H36O8	all-trans-Retinoyl-beta-glucuronide	O(15)-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]retinoic acid	CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1	476.55924	Retinoyl glucuronide	1-O-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]-beta-D-glucopyranuronic acid		chebi:33886		cas	401-10-5;	;kegg	C11061;	;formula	C26H36O8
chebi:92489				5-(3,4-diethoxyphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole		C17H17N3O3	MMKXHTDCKLZHIM-UHFFFAOYSA-N	CCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=CC=NC=C3)OCC	311.336	InChI=1S/C17H17N3O3/c1-3-21-14-6-5-13(11-15(14)22-4-2)17-19-16(20-23-17)12-7-9-18-10-8-12/h5-11H,3-4H2,1-2H3				lincs	LSM-2612;	;formula	C17H17N3O3
chebi:70751				dabigatran etexilate(1+)		628.74120	C34H42N7O5	KSGXQBZTULBEEQ-UHFFFAOYSA-O	[H+].CCCCCCOC(=O)\\N=C(\\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1	InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)/p+1	dabigatran etexilate cation				formula	C34H42N7O5
chebi:103130				N-[(2S,4aS,12aR)-5-methyl-2-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		InChI=1S/C27H38N4O6/c1-29-9-11-31(12-10-29)25(32)16-20-4-5-22-24(37-20)17-36-23-6-3-19(15-21(23)27(34)30(22)2)28-26(33)18-7-13-35-14-8-18/h3,6,15,18,20,22,24H,4-5,7-14,16-17H2,1-2H3,(H,28,33)/t20-,22-,24-/m0/s1	HKYXYLDUIXPRSO-SSPYTLHUSA-N	C27H38N4O6	514.615	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@@H](O2)COC4=C(C=C(C=C4)NC(=O)C5CCOCC5)C(=O)N3C				lincs	LSM-14475;	;formula	C27H38N4O6
chebi:82559				7-Hydroxymethyl-12-methylbenz[a]anthracene		12-Methylbenz[a]anthracene-7-methanol	InChI=1S/C20H16O/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11,21H,12H2,1H3	C20H16O	Cc1c2ccccc2c(CO)c2ccc3ccccc3c12	272.34040	JCBBZYDVQJQMMB-UHFFFAOYSA-N				cas	568-75-2;	;kegg	C19561;	;formula	C20H16O
chebi:27097				trichlorocatechol		trichlorocatechols		chebi:27096		formula	
chebi:113140				N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1-pyrrolidinylsulfonyl)benzamide		LINSNJWZVMEBRR-FQEVSTJZSA-N	CC(C)[C@@H](C1=NC2=CC=CC=C2N1)NC(=O)C3=CC(=CC=C3)S(=O)(=O)N4CCCC4	C22H26N4O3S	InChI=1S/C22H26N4O3S/c1-15(2)20(21-23-18-10-3-4-11-19(18)24-21)25-22(27)16-8-7-9-17(14-16)30(28,29)26-12-5-6-13-26/h3-4,7-11,14-15,20H,5-6,12-13H2,1-2H3,(H,23,24)(H,25,27)/t20-/m0/s1	426.534		chebi:35358		lincs	LSM-24551;	;formula	C22H26N4O3S
chebi:79932				Flurogestone acetate		9alpha-Fluoro-11-hydroxy,17alpha-acetoxyprogesterone	InChI=1S/C23H31FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1	JKQQZJHNUVDHKP-FQJIPJFPSA-N	CC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(C)=O	9-Fluoro-11beta,17-dihydroxypregn-4-ene-3,20-dione 17-acetate	C23H31FO5	406.48760				cas	2529-45-5;	;kegg	C15432	D04235;	;formula	C23H31FO5
chebi:125174				(3R,3'R,4'S,5'R)-7-bromo-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethyl-2-spiro[indole-3,2'-oxolane]one		SUBGWCBFFPRODX-HFONSACISA-N	InChI=1S/C25H32BrNO4Si/c1-15-13-19-22(20(26)14-15)27(3)24(29)25(19)16(2)23(21(31-25)11-12-28)32(5,6)18-9-7-17(30-4)8-10-18/h7-10,13-14,16,21,23,28H,11-12H2,1-6H3/t16-,21+,23-,25+/m0/s1	C[C@H]1[C@@H]([C@H](O[C@@]12C3=CC(=CC(=C3N(C2=O)C)Br)C)CCO)[Si](C)(C)C4=CC=C(C=C4)OC	C25H32BrNO4Si	518.516				lincs	LSM-36640;	;formula	C25H32BrNO4Si
chebi:57400				15-dehydro-prostaglandin E2(1-)		C20H29O5	15-oxo-prostaglandin E2	15-dehydro-prostaglandin E2 anion	349.44130	CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC([O-])=O	InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,19-/m1/s1	(5Z,13E)-11alpha-hydroxy-9,15-dioxoprosta-5,13-dienoate	YRTJDWROBKPZNV-KMXMBPPJSA-M		chebi:59326		formula	C20H29O5
chebi:6710				meclofenamic acid		meclofenamic acid	N-(3-methyl-2,6-dichlorophenyl)anthranilic acid	INF 4668	C14H11Cl2NO2	acidum meclofenamicum	SBDNJUWAMKYJOX-UHFFFAOYSA-N	N-(2,6-dichloro-m-tolyl)anthranilic acid	Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl	InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)	CI-583	2-[(2,6-dichloro-3-methylphenyl)amino]benzoic acid	296.14900	N-(2,6-dichloro-3-methylphenyl)anthranilic acid	acide meclofenamique	acido meclofenamico		chebi:22495		wikipedia	Meclofenamic_acid;	;lincs	LSM-3108;	;kegg	C07117	D02341;	;hmdb	HMDB15074;	;formula	C14H11Cl2NO2;	;drugbank	DB00939;	;cas	644-62-2;	;patent	US3313848	DE1149045;	;reaxys	2221428;	;pmid	7349327	21660425	322627	16986603	1810521	23567745	23534549	23584353	17348907	15598972	19279153;	;pdbechem	JMS
chebi:69516				rubiarbonol K		(1R,3S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-1,9-diol	SEUSNJUQUVUXAA-ZRBXTNFGSA-N	C30H50O2	CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C	442.71680	InChI=1S/C30H50O2/c1-18(2)21-17-22(31)25-28(21,6)15-16-29(7)20-9-10-23-26(3,4)24(32)12-13-27(23,5)19(20)11-14-30(25,29)8/h11,18,20-25,31-32H,9-10,12-17H2,1-8H3/t20-,21+,22-,23+,24+,25+,27-,28+,29+,30-/m1/s1				cas	142778-12-9;	;reaxys	22020813;	;formula	C30H50O2;	;pmid	21973054
chebi:114486				N-methyl-5-pyridin-4-yl-1,3,4-thiadiazol-2-amine		CNC1=NN=C(S1)C2=CC=NC=C2	192.242	WGYVCDAYEBIDET-UHFFFAOYSA-N	InChI=1S/C8H8N4S/c1-9-8-12-11-7(13-8)6-2-4-10-5-3-6/h2-5H,1H3,(H,9,12)	C8H8N4S		chebi:32863		lincs	LSM-25947;	;formula	C8H8N4S
chebi:99359				2-[(3R,6aR,8S,10aR)-1-[(4-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(1-piperidinyl)ethanone		434.502	HWBWJNULPIZKLY-MHTWAQMVSA-N	C1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)C4=CC=C(C=C4)F)O	InChI=1S/C23H31FN2O5/c24-17-6-4-16(5-7-17)23(29)26-13-18(27)14-30-15-21-20(26)9-8-19(31-21)12-22(28)25-10-2-1-3-11-25/h4-7,18-21,27H,1-3,8-15H2/t18-,19+,20-,21+/m1/s1	C23H31FN2O5				lincs	LSM-10738;	;formula	C23H31FN2O5
chebi:86993				(R)-fluoxetine(1+)		310.33350	(3R)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-aminium	(+)-fluoxetine(1+)	RTHCYVBBDHJXIQ-MRXNPFEDSA-O	InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/p+1/t16-/m1/s1	C[NH2+]CC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1	C17H19F3NO				reaxys	25263171;	;formula	C17H19F3NO
chebi:28788		chebi:26503	chebi:15005	chebi:8728		quinoline-3,4-diol		3,4-dihydroxyquinoline	Quinoline-3,4-diol	quinoline-3,4-diol	161.15742	BHTNYVRPYQQOMJ-UHFFFAOYSA-N	InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)	Oc1cnc2ccccc2c1O	3,4-Dihydroxyquinoline	C9H7NO2				kegg	C06330;	;formula	C9H7NO2
chebi:70974				heparan sulfate N-acetyl-alpha-D-glucosaminide polyanion		heparan sulfate N-acetyl-alpha-D-glucosaminide anion	C8H15NO6(C12H15NO19S3)n	heparan sulfate N-acetyl-alpha-D-glucosaminide		chebi:63551	chebi:61660		metacyc	Heparan-NAc-glucosaminide;	;formula	C8H15NO6(C12H15NO19S3)n
chebi:75619				procyanidin B6		Catechin-(4alpha->6)-catechin	Procyanidin dimer B6	Catechin(4a->6)catechin	C30H26O12	GMISZFQPFDAPGI-ZBRHZRBFSA-N	(2R,2'R,3S,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3',5,5',7,7'-hexol	C-(4,6)-C	InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29+,30+/m0/s1	578.52020	O[C@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@H]1[C@H](O)[C@H](Oc3cc(O)cc(O)c13)c1ccc(O)c(O)c1)c2O				wikipedia	Procyanidin_B6;	;hmdb	HMDB38367;	;pmid	23625307;	;formula	C30H26O12;	;reaxys	3586527
chebi:128063				(6S,7S,8R)-8-(hydroxymethyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4	InChI=1S/C20H19N3O2/c24-13-18-20(17-11-22-12-19(25)23(17)18)16-7-5-14(6-8-16)3-4-15-2-1-9-21-10-15/h1-2,5-10,17-18,20,22,24H,11-13H2/t17-,18+,20+/m1/s1	RZJWPJAQJJGICA-HBFSDRIKSA-N	333.385	C20H19N3O2				lincs	LSM-39619;	;formula	C20H19N3O2
chebi:111872				1-[(5R,6R,9R)-8-(cyclopentylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		488.664	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3CCCC3)C)OC)C	MRCAHRJZOZLPQK-FHAGJXEFSA-N	C27H44N4O4	InChI=1S/C27H44N4O4/c1-6-13-28-27(33)29-22-11-12-23-24(14-22)35-18-20(3)31(16-21-9-7-8-10-21)15-19(2)25(34-5)17-30(4)26(23)32/h11-12,14,19-21,25H,6-10,13,15-18H2,1-5H3,(H2,28,29,33)/t19-,20-,25+/m1/s1		chebi:24995		lincs	LSM-23285;	;formula	C27H44N4O4
chebi:73207				2-hexadecanoyl-1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)		18:0-16:0-PG	Phosphatidylglycerol(18:0/16:0)	1-18:0-2-16:0-phosphatidylglycerol	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC	1-Stearoyl-2-palmitoyl-sn-glycero-3-phosphoglycerol	InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37-,38+/m0/s1	PG(18:0/16:0)	C40H79O10P	751.02300	WYVBOKLMHDFYQD-QPPIDDCLSA-N	2-palmitoyl-1-stearoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	PG(34:0)	1-octadecanoyl-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	GPG(18:0/16:0)	Phosphatidylglycerol(34:0)	GPG(34:0)	(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-(hexadecanoyloxy)propyl octadecanoate		chebi:64961		hmdb	HMDB10600;	;metacyc	CPD-8262;	;formula	C40H79O10P;	;lipid_maps_instance	LMGP04010888
chebi:129153				(3aR,4S,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		382.296	ROLSNKBZZJBICT-MAZHCROVSA-N	C17H24BrN3O2	InChI=1S/C17H24BrN3O2/c1-10(2)19-17(23)21-7-6-12-15(9-22)20(3)14-5-4-11(18)8-13(14)16(12)21/h4-5,8,10,12,15-16,22H,6-7,9H2,1-3H3,(H,19,23)/t12-,15+,16-/m0/s1	CC(C)NC(=O)N1CC[C@@H]2[C@H]1C3=C(C=CC(=C3)Br)N([C@@H]2CO)C				lincs	LSM-40704;	;formula	C17H24BrN3O2
chebi:16154		chebi:6235	chebi:21318	chebi:21319		L-gulonic acid		196.15530	Gulonic acid	L-gulonic acid	InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m0/s1	OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O	RGHNJXZEOKUKBD-QTBDOELSSA-N	C6H12O7	L-Gulonic acid		chebi:24462		cas	526-97-6;	;kegg	C00800;	;hmdb	HMDB03290;	;pmid	23970495;	;formula	C6H12O7
chebi:35236				D-cysteine zwitterion		121.15922	D-cysteine zwitterion	(2S)-2-ammonio-3-sulfanylpropanoate	[NH3+][C@H](CS)C([O-])=O	XUJNEKJLAYXESH-UWTATZPHSA-N	C3H7NO2S	InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1	(2S)-2-ammonio-3-mercaptopropanoate		chebi:35237		gmelin	2352354;	;formula	C3H7NO2S
chebi:31968				pelargonidin 3-O-rutinoside		Pelargonidin 3-O-rutinoside	579.52660	5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	IFYOHQQBIKDHFT-ASZXTAQUSA-O	C27H31O14	InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/p+1/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O				kegg	C12644;	;knapsack	C00006639;	;formula	C27H31O14
chebi:130472				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide		InChI=1S/C32H43N5O5/c1-20(2)33-32(41)36(6)18-29-21(3)16-37(22(4)19-38)31(40)15-23-13-25(11-12-28(23)42-29)34-30(39)14-24-17-35(5)27-10-8-7-9-26(24)27/h7-13,17,20-22,29,38H,14-16,18-19H2,1-6H3,(H,33,41)(H,34,39)/t21-,22-,29+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	C32H43N5O5	PXCLLIDWELYOMM-IHMCZWCLSA-N	577.716				lincs	LSM-42021;	;formula	C32H43N5O5
chebi:81817				trinexapac-ethyl		C13H16O5	ethyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexanecarboxylate	InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-	CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1	RVKCCVTVZORVGD-QXMHVHEDSA-N	252.26310		chebi:55380	chebi:33823	chebi:23990	chebi:23482		pesticides	trinexapac-ethyl;	;kegg	C18541;	;formula	C13H16O5;	;cas	95266-40-3;	;agr	IND44384082;	;patent	US2011230347;	;reaxys	11736961
chebi:125843				[(1R)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-(3-fluorophenyl)methanone		VPMUVHDMQJJSFN-QHCPKHFHSA-N	InChI=1S/C27H32FN3O5S/c1-4-37(34,35)30-12-10-27(11-13-30)17-31(26(33)18-6-5-7-19(28)14-18)23(16-32)25-24(27)21-9-8-20(36-3)15-22(21)29(25)2/h5-9,14-15,23,32H,4,10-13,16-17H2,1-3H3/t23-/m0/s1	C27H32FN3O5S	CCS(=O)(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)C5=CC(=CC=C5)F	529.626				lincs	LSM-37410;	;formula	C27H32FN3O5S
chebi:61847				beta-D-Galp-(1->6)-beta-D-Glcp-(1->6)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp		beta-D-galactopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	869.77020	SLUNDHGPCNZIEG-DFRBOAIASA-N	InChI=1S/C32H55NO26/c1-7(37)33-13-18(42)15(39)11(5-52-31-24(48)20(44)16(40)12(57-31)6-51-30-23(47)19(43)14(38)8(2-34)54-30)56-29(13)59-27-17(41)9(3-35)55-32(25(27)49)58-26-10(4-36)53-28(50)22(46)21(26)45/h8-32,34-36,38-50H,2-6H2,1H3,(H,33,37)/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17+,18-,19+,20+,21-,22-,23-,24-,25-,26-,27+,28-,29+,30-,31-,32+/m1/s1	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O	C32H55NO26				pmid	18678667;	;formula	C32H55NO26
chebi:35561				3H-1,2,4-triazole		C1N=CN=N1	69.06544	InChI=1S/C2H3N3/c1-3-2-5-4-1/h1H,2H2	3H-1,2,4-triazole	FFGRBWANQMLTQI-UHFFFAOYSA-N	C2H3N3		chebi:35560		beilstein	506536;	;gmelin	362238;	;formula	C2H3N3
chebi:173012				2-(5-butylthiophen-2-yl)-2,5-dihydropyrazolo[4,3-c]quinolin-3-one		C18H17N3OS	BTVWODQKAVNDAR-UHFFFAOYSA-N	2-(5-butyl-2-thienyl)-2,5-dihydro-3H-pyrazolo[4,3-c]quinolin-3-one	InChI=1S/C18H17N3OS/c1-2-3-6-12-9-10-16(23-12)21-18(22)14-11-19-15-8-5-4-7-13(15)17(14)20-21/h4-5,7-11,19H,2-3,6H2,1H3	2-(5-butyl-thiophen-2-yl)-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one	CCCCc1ccc(s1)-n1nc2c3ccccc3[nH]cc2c1=O	323.41200				reaxys	6426652;	;formula	C18H17N3OS
chebi:112735				2-[4-(4-chloro-2-nitrophenyl)-1-piperazinyl]phenol		QSFBNMBEIQKORM-UHFFFAOYSA-N	C16H16ClN3O3	C1CN(CCN1C2=C(C=C(C=C2)Cl)[N+](=O)[O-])C3=CC=CC=C3O	333.770	InChI=1S/C16H16ClN3O3/c17-12-5-6-13(15(11-12)20(22)23)18-7-9-19(10-8-18)14-3-1-2-4-16(14)21/h1-6,11,21H,7-10H2				lincs	LSM-24145;	;formula	C16H16ClN3O3
chebi:24773				3-(imidazol-5-yl)lactate		C6H7N2O3	OC(Cc1cnc[nH]1)C([O-])=O	2-hydroxy-3-(1H-imidazol-5-yl)propanoate	Imidazole lactate	ACZFBYCNAVEFLC-UHFFFAOYSA-M	155.13146	InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/p-1		chebi:36059		kegg	C05568;	;formula	C6H7N2O3
chebi:27926		chebi:10413	chebi:22815		beta-D-xyloside		149.122	C5H9O5R	beta-D-Xyloside	beta-D-xylosides	beta-D-xyloside				kegg	C02337;	;formula	C5H9O5R
chebi:66360				vinylamycin		(3R,6S,9E)-14-(2-hydroxyethyl)-3-isopropyl-6-methyl-11-methylene-15-(octan-2-yl)-1-oxa-4,7,12-triazacyclopentadec-9-ene-2,5,8,13-tetrone	InChI=1S/C26H43N3O6/c1-7-8-9-10-11-17(4)23-20(14-15-30)25(33)27-18(5)12-13-21(31)28-19(6)24(32)29-22(16(2)3)26(34)35-23/h12-13,16-17,19-20,22-23,30H,5,7-11,14-15H2,1-4,6H3,(H,27,33)(H,28,31)(H,29,32)/b13-12+/t17?,19-,20?,22+,23?/m0/s1	CCCCCCC(C)C1OC(=O)[C@H](NC(=O)[C@H](C)NC(=O)\\C=C\\C(=C)NC(=O)C1CCO)C(C)C	ONGSLGFACDWAIV-OIXFFAKGSA-N	C26H43N3O6	493.63610		chebi:35213	chebi:15734		pmid	10604756	22591554;	;formula	C26H43N3O6
chebi:95669				LSM-7048		C25H32FN3O5S	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)NC3=CC(=CC=C3)F)C)[C@@H](C)CO	505.604	InChI=1S/C25H32FN3O5S/c1-5-7-19-10-11-24-22(12-19)34-23(17(2)14-29(18(3)16-30)35(24,32)33)15-28(4)25(31)27-21-9-6-8-20(26)13-21/h5-13,17-18,23,30H,14-16H2,1-4H3,(H,27,31)/t17-,18-,23-/m0/s1	PICQTSXUFYQQHP-BSRJHKFKSA-N				lincs	LSM-7048;	;formula	C25H32FN3O5S
chebi:61275				ciguatoxin		ciguatoxins		chebi:36468		formula	
chebi:104408				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C26H41N3O5	WMGIIIYIYFXVGX-AXHZCLLHSA-N	InChI=1S/C26H41N3O5/c1-6-25(30)27-21-7-8-23-22(13-21)26(31)28(4)16-24(32-5)18(2)14-29(19(3)17-34-23)15-20-9-11-33-12-10-20/h7-8,13,18-20,24H,6,9-12,14-17H2,1-5H3,(H,27,30)/t18-,19-,24+/m0/s1	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3CCOCC3)C	475.622		chebi:24995		lincs	LSM-15772;	;formula	C26H41N3O5
chebi:131664				S-(1,4-dihydroxynonan-3-yl)-L-cysteine		C([C@H](CSC(C(CCCCC)O)CCO)N)(=O)O	S-(1,4-dihydroxynonan-3-yl)-L-cysteine	BJOVPICCZZFNCS-WHXUTIOJSA-N	HNE-modified cysteine	S-[2-hydroxy-1-(2-hydroxyethyl)heptyl]-L-cysteine	279.398	C12H25NO4S	InChI=1S/C12H25NO4S/c1-2-3-4-5-10(15)11(6-7-14)18-8-9(13)12(16)17/h9-11,14-15H,2-8,13H2,1H3,(H,16,17)/t9-,10?,11?/m0/s1				pmid	26800898;	;formula	C12H25NO4S
chebi:57387				oleoyl-CoA(4-)		oleoyl-coenzyme A(4-)	1027.94800	(9Z)-octadec-9-enoyl-CoA(4-)	InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b12-11-/t28-,32-,33-,34+,38-/m1/s1	XDUHQPOXLUAVEE-BPMMELMSSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z)-octadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	(9Z)-octadecenoyl-CoA	C39H64N7O17P3S	CCCCCCCC\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	cis-9-octadecenoyl-CoA(4-)	cis-9-octadecenoyl-coenzyme A(4-)		chebi:77331		formula	C39H64N7O17P3S
chebi:39023				perfluoro-2-butyltetrahydrofuran		2,2,3,3,4,4,5-heptafluoro-5-(nonafluorobutyl)tetrahydrofuran	heptafluorotetrahydro-2-(nonafluorobutyl)furan	perfluoro-2-butyltetrahydrofuran	RM101	FC 75	416.05945	FYJQJMIEZVMYSD-UHFFFAOYSA-N	InChI=1S/C8F16O/c9-1(10,4(15,16)7(20,21)22)2(11,12)6(19)3(13,14)5(17,18)8(23,24)25-6	C8F16O	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F	2,2,3,3,4,4,5-heptafluorotetrahydro-5-(nonafluorobutyl)furan				cas	335-36-4;	;beilstein	341263;	;formula	C8F16O
chebi:115593				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide		HAVBXXSEEKCGAT-UHFFFAOYSA-N	InChI=1S/C20H20N2O5/c1-25-8-7-22-12-13-3-2-4-15(18(13)20(22)24)19(23)21-14-5-6-16-17(11-14)27-10-9-26-16/h2-6,11H,7-10,12H2,1H3,(H,21,23)	C20H20N2O5	368.384	COCCN1CC2=CC=CC(=C2C1=O)C(=O)NC3=CC4=C(C=C3)OCCO4				lincs	LSM-27050;	;formula	C20H20N2O5
chebi:69819				12-deoxyphorbol-13,20-diacetate		NFSCEXJSMYPVGG-BACQOSNCSA-N	InChI=1S/C24H32O7/c1-12-7-18-22(28,20(12)27)10-16(11-30-14(3)25)8-17-19-21(5,6)23(19,31-15(4)26)9-13(2)24(17,18)29/h7-8,13,17-19,28-29H,9-11H2,1-6H3/t13-,17+,18-,19-,22-,23+,24-/m1/s1	432.50670	[H][C@@]12C=C(COC(C)=O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(C)=O)[C@@]2([H])C1(C)C	C24H32O7	[(1aR,1bS,4aR,7aS,7bR,8R,9aS)-9a-Acetoxy-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-3-yl]methyl acetate		chebi:37532		pmid	21534540;	;formula	C24H32O7
chebi:80469				Albireodelphin		InChI=1S/C42H46O25/c43-11-25-30(51)33(54)36(57)41(65-25)63-23-7-15(6-20(48)29(23)50)39-24(64-42-37(58)34(55)31(52)26(12-44)66-42)10-17-21(61-39)8-16(45)9-22(17)62-40-38(59)35(56)32(53)27(67-40)13-60-28(49)4-2-14-1-3-18(46)19(47)5-14/h1-10,25-27,30-38,40-44,51-59H,11-13H2,(H4-,45,46,47,48,49,50)/p+1/t25-,26-,27-,30-,31-,32-,33+,34+,35+,36-,37-,38-,40-,41-,42-/m1/s1	951.80760	C42H47O25	OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	BIBNUKILYWNEFA-XQCSBWSISA-O		chebi:71583		kegg	C16354;	;formula	C42H47O25
chebi:37370				phosphorus dioxide		phosphorus dioxide	O2P	dioxidophosphorus(.)	phosphorus(IV) oxide	62.97256	CJDZTJNITSFKRE-UHFFFAOYSA-N	O=[P]=O	PO2(.)	InChI=1S/O2P/c1-3-2				cas	12164-97-5;	;gmelin	1065	71704;	;formula	O2P
chebi:83004				(2S)-1-O-(7Z,10Z,13Z)-hexadecatrienoyl-2-O-(7Z,10Z)-hexadecadienoyl-3-O-beta-D-galactopyranosyl-sn-glycerol		(2S)-3-(beta-D-galactopyranosyloxy)-2-[(7Z,10Z)-hexadeca-7,10-dienoyloxy]propyl (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate	C41H68O10	720.97260	InChI=1S/C41H68O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,34-35,38-42,45-47H,3-4,6,8-10,15-16,21-33H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-/t34-,35-,38+,39+,40-,41-/m1/s1	MSYMKWFPUGGDGX-BMSHVPQGSA-N	CCCCC\\C=C/C\\C=C/CCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/CC		chebi:61799		formula	C41H68O10
chebi:59626				beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp		OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	InChI=1S/C36H62O31/c37-1-7-14(44)20(50)26(31(56)57-7)63-33-28(22(52)16(46)9(3-39)59-33)65-35-30(24(54)18(48)11(5-41)61-35)67-36-29(23(53)17(47)12(6-42)62-36)66-34-27(21(51)15(45)10(4-40)60-34)64-32-25(55)19(49)13(43)8(2-38)58-32/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31?,32+,33-,34+,35-,36-/m1/s1	990.85890	MHUAZJAOXIRZBG-WUVDAFMYSA-N	C36H62O31	beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose				pmid	1373405;	;formula	C36H62O31
chebi:77472				1-octadecylglycerone 3-phosphate(2-)		3-(octadecyloxy)-2-oxopropyl phosphate	InChI=1S/C21H43O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h2-20H2,1H3,(H2,23,24,25)/p-2	DSLZSTBYLRGPIK-UHFFFAOYSA-L	CCCCCCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O	1-O-octadecylglycerone 3-phosphate	420.52150	C21H41O6P	1-O-octadecyl-DHAP(2-)		chebi:73315		formula	C21H41O6P
chebi:68629				tartrazine acid		OC(=O)C1=NN(C(=O)C1\\N=N\\c1ccc(cc1)S(O)(=O)=O)c1ccc(cc1)S(O)(=O)=O	5-oxo-1-(4-sulfophenyl)-4-[(E)-(4-sulfophenyl)diazenyl]-4,5-dihydro-1H-pyrazole-3-carboxylic acid	C16H12N4O9S2	RFKITWRHKUYMRJ-ISLYRVAYSA-N	468.41800	InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/b18-17+		chebi:33555	chebi:25384		cas	34175-08-1;	;reaxys	951071;	;formula	C16H12N4O9S2
chebi:94732				4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-nitro-2-thiazolyl)thio]-1H-1,2,4-triazol-5-one		QFRLDZGQEZCCJZ-UHFFFAOYSA-N	C1COC2=C(O1)C=CC(=C2)N3C(=O)NN=C3SC4=NC=C(S4)[N+](=O)[O-]	379.374	InChI=1S/C13H9N5O5S2/c19-11-15-16-12(25-13-14-6-10(24-13)18(20)21)17(11)7-1-2-8-9(5-7)23-4-3-22-8/h1-2,5-6H,3-4H2,(H,15,19)	C13H9N5O5S2		chebi:35683		lincs	LSM-5817;	;formula	C13H9N5O5S2
chebi:123400				5-(4-butoxyphenyl)-1-(furan-2-ylmethyl)-4-(5-methylfuran-2-carbonyl)pyrrolidine-2,3-dione		435.470	CCCCOC1=CC=C(C=C1)C2C(C(=O)C(=O)N2CC3=CC=CO3)C(=O)C4=CC=C(O4)C	C25H25NO6	ZUYSDPGBHGKERN-UHFFFAOYSA-N	InChI=1S/C25H25NO6/c1-3-4-13-30-18-10-8-17(9-11-18)22-21(23(27)20-12-7-16(2)32-20)24(28)25(29)26(22)15-19-6-5-14-31-19/h5-12,14,21-22H,3-4,13,15H2,1-2H3				lincs	LSM-34842;	;formula	C25H25NO6
chebi:44383				N-methyl urea		Monomethylurea	XGEGHDBEHXKFPX-UHFFFAOYSA-N	74.08180	Methyl urea	C2H6N2O	InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)	CNC(N)=O	1-methylurea				pdbechem	NMU;	;kegg	C16363;	;formula	C2H6N2O;	;cas	598-50-5;	;reaxys	878189;	;pmid	24642102
chebi:102523				2-[(2S,4aS,12aR)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide		C30H32FN3O7S	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC(=CC=C5)OC	MRUYUJCJGOFQDV-LNBJVWSJSA-N	597.657	InChI=1S/C30H32FN3O7S/c1-34-25-12-11-22(16-29(35)32-17-19-6-5-7-21(14-19)39-2)41-27(25)18-40-26-13-10-20(15-23(26)30(34)36)33-42(37,38)28-9-4-3-8-24(28)31/h3-10,13-15,22,25,27,33H,11-12,16-18H2,1-2H3,(H,32,35)/t22-,25-,27-/m0/s1		chebi:35358		lincs	LSM-13871;	;formula	C30H32FN3O7S
chebi:121052				N-[[5-(4-nitrophenyl)-2-furanyl]methylideneamino]-1,3-benzodioxole-5-carboxamide		InChI=1S/C19H13N3O6/c23-19(13-3-7-17-18(9-13)27-11-26-17)21-20-10-15-6-8-16(28-15)12-1-4-14(5-2-12)22(24)25/h1-10H,11H2,(H,21,23)	UZQVNUQKFRFJTB-UHFFFAOYSA-N	C19H13N3O6	C1OC2=C(O1)C=C(C=C2)C(=O)NN=CC3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-]	379.324				lincs	LSM-32495;	;formula	C19H13N3O6
chebi:108972				4,5-dimethyl-2-[[oxo(thiophen-2-yl)methyl]amino]-3-thiophenecarboxylic acid ethyl ester		C14H15NO3S2	309.407	CCOC(=O)C1=C(SC(=C1C)C)NC(=O)C2=CC=CS2	InChI=1S/C14H15NO3S2/c1-4-18-14(17)11-8(2)9(3)20-13(11)15-12(16)10-6-5-7-19-10/h5-7H,4H2,1-3H3,(H,15,16)	PZOGIWMIURSOPF-UHFFFAOYSA-N				lincs	LSM-20370;	;formula	C14H15NO3S2
chebi:85477				4-hydroxy-6-(15-hydroxypentadecyl)-pyran-2-one		UWPPNOFBMOEQQX-UHFFFAOYSA-N	338.48160	4-hydroxy-6-(15-hydroxypentadecyl)-2H-pyran-2-one	OCCCCCCCCCCCCCCCc1cc(O)cc(=O)o1	InChI=1S/C20H34O4/c21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-16-18(22)17-20(23)24-19/h16-17,21-22H,1-15H2	C20H34O4	4-hydroxy-6-(15-hydroxypentadecyl)-pyran-2-one	16-hydroxyhexadecanoyl triketide pyrone		chebi:15734	chebi:85514		reaxys	10202253;	;formula	C20H34O4;	;pmid	15984864
chebi:39152				mercury difulminate		Quecksilber(II)-fulminat	InChI=1S/2CNO.Hg/c2*1-2-3;	mercury fulminate	bis[(oxidoazanylidyne)methyl]mercury	MHWLNQBTOIYJJP-UHFFFAOYSA-N	fulminic acid, mercury(II) salt	Hg(CNO)2	fulminic acid, mercury(2+) salt	284.62000	[O-][N+]#C[Hg]C#[N+][O-]	C2HgN2O2	mercury(II) fulminate	fulminate of mercury	Knallquecksilber	O-N#C-Hg-C#N-O	mercury difulminate				wikipedia	Mercury(II)_fulminate;	;formula	C2HgN2O2;	;gmelin	139745	217873;	;cas	628-86-4;	;reaxys	3912423;	;pmid	1453170	9624808
chebi:72312				pasireotide		SOM230	VMZMNAABQBOLAK-DBILLSOUSA-N	C58H66N10O9	SOM-230	cyclo[(2S)-2-phenylglycyl-D-tryptophyl-L-lysyl-O-benzyl-L-tyrosyl-L-phenylalanyl-(4R)-4-{[(2-aminoethyl)carbamoyl]oxy}-L-prolyl]	cyclo((4R)-4-(2-aminoethylcarbamoyloxy)-L-prolyl-L-phenylglycyl-D-tryptophyl-L-lysyl-4-O-benzyl-L-tyrosyl-L- phenylalanyl-)	NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)OC(=O)NCCN)c1ccccc1	pasireotidum	pasireotida	pasireotide	InChI=1S/C58H66N10O9/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72)/t43-,46+,47+,48-,49+,50+,51+/m1/s1	SOM 230	1047.20620		chebi:25905	chebi:24613		wikipedia	Pasireotide;	;kegg	D10147;	;formula	C58H66N10O9;	;cas	396091-73-9;	;pmid	21493671	21673137	23345100	20970474	22736724	21532334	21506098	23137853	21732759	22383336	21330405	21264796	22634958	22170729	22745760	22960304	22282526	22965070	22713526	23102680	21525729	22807497	20643121	22573933;	;reaxys	9469122
chebi:71843				phosphatidylethanolamine O-34:4 zwitterion		phosphatidylethanolamine(O-34:4)	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	PE(O-34:4)	PE O-34:4	697.9652	C39H72NO7P		chebi:68488		formula	C39H72NO7P
chebi:75017				1-lauroyl-2-palmitoyl-sn-glycero-3-phosphocholine		677.93250	1-C12:0-2-C16:0-phosphatidylcholine betaine	(2R)-3-(dodecanoyloxy)-2-(palmitoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	QQCURFHAGLMXKE-UUWRZZSWSA-N	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	PC(12:0/16:0)	C36H72NO8P	(2R)-3-(dodecanoyloxy)-2-(hexadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37(3,4)5)32-42-35(38)28-26-24-22-20-15-13-11-9-7-2/h34H,6-33H2,1-5H3/t34-/m1/s1	1-dodecanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine	1-dodecanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine betaine		chebi:87659	chebi:65294		formula	C36H72NO8P;	;lipid_maps_instance	LMGP01010435
chebi:114730				2-chloro-4,6-diphenylpyrimidine		266.725	InChI=1S/C16H11ClN2/c17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h1-11H	C1=CC=C(C=C1)C2=CC(=NC(=N2)Cl)C3=CC=CC=C3	C16H11ClN2	QNGVEVOZKYHNGL-UHFFFAOYSA-N				lincs	LSM-26192;	;formula	C16H11ClN2
chebi:81779				Pyriftalid		C15H14N2O4S	InChI=1S/C15H14N2O4S/c1-8-9-5-4-6-10(13(9)14(18)21-8)22-15-16-11(19-2)7-12(17-15)20-3/h4-8H,1-3H3	RRKHIAYNPVQKEF-UHFFFAOYSA-N	318.34800	COc1cc(OC)nc(Sc2cccc3C(C)OC(=O)c23)n1				cas	135186-78-6;	;kegg	C18485;	;formula	C15H14N2O4S
chebi:85692				diacylglycerol 34:3		[*]OCC(CO[*])O[*]	C37H66O5	DG(34:3)	590.9169	diacylglycerol (34:3)		chebi:18035		formula	C37H66O5
chebi:42775				2'-deoxyguanosine 5'-[beta,gamma-methylene]triphosphate		505.20840	2'-deoxy-5'-O-(hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)guanosine	C11H18N5O12P3	Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)O1	2'-DEOXY-5'-O-(HYDROXY{[HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]OXY}PHOSPHORYL)GUANOSINE	QEUKZZGYDFTBEI-RRKCRQDMSA-N	InChI=1S/C11H18N5O12P3/c12-11-14-9-8(10(18)15-11)13-3-16(9)7-1-5(17)6(27-7)2-26-31(24,25)28-30(22,23)4-29(19,20)21/h3,5-7,17H,1-2,4H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,14,15,18)/t5-,6+,7+/m0/s1				pdbechem	GGH;	;formula	C11H18N5O12P3
chebi:122802				2-methoxy-N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C26H35N3O5	InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-12-11-19(13-21(23)26(31)29(4)15-24(17)33-6)27-25(30)20-9-7-8-10-22(20)32-5/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18+,24-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C	IASRPSUKVFSJOB-RHGYRFJNSA-N	469.574		chebi:24995		lincs	LSM-34245;	;formula	C26H35N3O5
chebi:32819		chebi:21197	chebi:13049		L-2-amino-4-chloropent-4-enoate		148.56732	InChI=1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/p-1/t4-/m0/s1	C5H7ClNO2	N[C@@H](CC(Cl)=C)C([O-])=O	(2S)-2-amino-4-chloropent-4-enoate	WLZNZXQYFWOBGU-BYPYZUCNSA-M		chebi:59814		formula	C5H7ClNO2
chebi:118294				2-[(2R,5S,6S)-5-benzamido-6-(hydroxymethyl)-2-oxanyl]acetic acid methyl ester		InChI=1S/C16H21NO5/c1-21-15(19)9-12-7-8-13(14(10-18)22-12)17-16(20)11-5-3-2-4-6-11/h2-6,12-14,18H,7-10H2,1H3,(H,17,20)/t12-,13+,14-/m1/s1	FMDKDGDDTIJRQT-HZSPNIEDSA-N	C16H21NO5	COC(=O)C[C@H]1CC[C@@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2	307.342				lincs	LSM-29743;	;formula	C16H21NO5
chebi:108447				2-[(6-methyl-1H-benzimidazol-2-yl)thio]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide		CC1=CC2=C(C=C1)N=C(N2)SCC(=O)NC3=CC(=CC=C3)S(=O)(=O)NC4=NCCCCC4	QNOSSNASSAHMEG-UHFFFAOYSA-N	471.599	InChI=1S/C22H25N5O3S2/c1-15-9-10-18-19(12-15)26-22(25-18)31-14-21(28)24-16-6-5-7-17(13-16)32(29,30)27-20-8-3-2-4-11-23-20/h5-7,9-10,12-13H,2-4,8,11,14H2,1H3,(H,23,27)(H,24,28)(H,25,26)	C22H25N5O3S2		chebi:35358		lincs	LSM-19823;	;formula	C22H25N5O3S2
chebi:79014				trans-2-icosenoic acid		FIKTURVKRGQNQD-VHEBQXMUSA-N	(E)-2-icosenoic acid	C20H38O2	InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/b19-18+	(E)-2-eicosenoic acid	CCCCCCCCCCCCCCCCC\\C=C\\C(O)=O	(2E)-2-icosenoic acid	310.51450	(2E)-icos-2-enoic acid	(2E)-2-eicosenoic acid	(2E)-eicos-2-enoic acid		chebi:79020	chebi:23902		cas	26764-41-0;	;reaxys	11329706;	;formula	C20H38O2
chebi:29345				hydridonitrogen(2+)		15.01460	[N++][H]	MBUNAKNHICFSSA-UHFFFAOYSA-N	hydridonitrogen(2+)	InChI=1S/HN/h1H/q+2	azanebis(ylium)	NH(2+)	HN				formula	HN
chebi:131906				4-pyranones		pyran-4-ones		chebi:3992		formula	
chebi:130321				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea		VJMXJNGUWGEFKS-INEJIFKHSA-N	C33H37N5O4	InChI=1S/C33H37N5O4/c1-22-18-38(23(2)21-39)32(40)28-17-26(35-33(41)36-29-10-6-8-25-7-4-5-9-27(25)29)11-12-30(28)42-31(22)20-37(3)19-24-13-15-34-16-14-24/h4-17,22-23,31,39H,18-21H2,1-3H3,(H2,35,36,41)/t22-,23+,31+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC=NC=C5)[C@H](C)CO	567.679				lincs	LSM-41870;	;formula	C33H37N5O4
chebi:126988				LSM-38551		C[C@H]1C(=O)N(C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	415.484	OISGRMDYSXSLAB-UQOODKLHSA-N	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-20-19(28-4)8-6-16(30-20)9-10-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16-,19+,20-/m0/s1	C22H29N3O5		chebi:24995		lincs	LSM-38551;	;formula	C22H29N3O5
chebi:34363				biphenyl-4,4'-dithiol		218.340	C12H10S2	[1,1'-biphenyl]-4,4'-dithiol	C1=C(C=CC(C2=CC=C(C=C2)S)=C1)S	4,4'-Thiobiphenyl	VRPKUXAKHIINGG-UHFFFAOYSA-N	InChI=1S/C12H10S2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H	4,4'-Dimercaptobiphenyl	4,4'-Biphenyldithiol	(1,1'-biphenyl)-4,4'-dithiol		chebi:23853		cas	6954-27-4;	;kegg	C14569;	;formula	C12H10S2
chebi:96214				(2R)-2-[(4S,5R)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		HVNBSBCCDAKDPU-BKSPAHHJSA-N	500.656	InChI=1S/C26H36N4O4S/c1-20-16-30(21(2)19-31)35(32,33)26-9-8-22(7-6-14-28(3)4)15-24(26)34-25(20)18-29(5)17-23-10-12-27-13-11-23/h8-13,15,20-21,25,31H,14,16-19H2,1-5H3/t20-,21+,25-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	C26H36N4O4S		chebi:35618		lincs	LSM-7593;	;formula	C26H36N4O4S
chebi:114447				2,3-dichloro-N'-[4-(trifluoromethyl)-2-pyrimidinyl]benzenesulfonohydrazide		C11H7Cl2F3N4O2S	InChI=1S/C11H7Cl2F3N4O2S/c12-6-2-1-3-7(9(6)13)23(21,22)20-19-10-17-5-4-8(18-10)11(14,15)16/h1-5,20H,(H,17,18,19)	387.166	YHJVDKQEGUEPTC-UHFFFAOYSA-N	C1=CC(=C(C(=C1)Cl)Cl)S(=O)(=O)NNC2=NC=CC(=N2)C(F)(F)F		chebi:35358		lincs	LSM-25908;	;formula	C11H7Cl2F3N4O2S
chebi:97526				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		VPVAZUBGKWFEKV-YVHKJVDXSA-N	491.606	C23H33N5O5S	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3	InChI=1S/C23H33N5O5S/c1-16-11-28(12-18-9-24-15-25-10-18)17(2)14-33-21-7-6-19(26-34(5,30)31)8-20(21)23(29)27(3)13-22(16)32-4/h6-10,15-17,22,26H,11-14H2,1-5H3/t16-,17-,22+/m1/s1		chebi:24995		lincs	LSM-8905;	;formula	C23H33N5O5S
chebi:27863		chebi:10403	chebi:12377	chebi:22802		poly(2-beta-D-glucosylribitol phosphate)		(C11H21O12P)n	beta-D-Glucosylpoly(ribitol phosphate)	poly{[(2R,3S,4S)-2-(beta-D-glucopyranosyloxy)-3,4-dihydroxybutane-1,4-diyl]oxy(hydroxyphosphoryl)oxy}				kegg	G10559	C04429;	;formula	(C11H21O12P)n
chebi:77421				4-bromophenyl phenyl ether		InChI=1S/C12H9BrO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H	C12H9BrO	p-(Phenoxy)bromobenzene	p-Phenoxybromobenzene	JDUYPUMQALQRCN-UHFFFAOYSA-N	p-Bromodiphenyl ether	249.10300	p-Bromophenyl phenyl ether	4-Bromophenoxybenzene	NSC 5619	4-bromophenyl phenyl ether	Brc1ccc(Oc2ccccc2)cc1	p-Bromophenoxybenzene	Phenyl (4-bromophenyl) ether	4-Bromodiphenyl ether	1-bromo-4-phenoxybenzene	4-Phenoxy-1-bromobenzene		chebi:35618		cas	101-55-3;	;reaxys	1308972;	;formula	C12H9BrO
chebi:8269				Pleuromutilin		378.503	CC1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CO	Pleuromutilin	ZRZNJUXESFHSIO-ZXVYJXQESA-N	InChI=1S/C22H34O5/c1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22/h6,13-14,16,18-19,23,26H,1,7-12H2,2-5H3/t13?,14-,16+,18-,19-,20+,21-,22-/m0/s1	C22H34O5		chebi:33308	chebi:3992		cas	125-65-5;	;kegg	C09169;	;knapsack	C00003473;	;formula	C22H34O5
chebi:121682				N-(2-methoxy-4-nitrophenyl)-2-[(1-methyl-2-imidazolyl)thio]acetamide		322.341	CN1C=CN=C1SCC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])OC	C13H14N4O4S	CYLFWHNOSNTHJM-UHFFFAOYSA-N	InChI=1S/C13H14N4O4S/c1-16-6-5-14-13(16)22-8-12(18)15-10-4-3-9(17(19)20)7-11(10)21-2/h3-7H,8H2,1-2H3,(H,15,18)		chebi:35618		lincs	LSM-33125;	;formula	C13H14N4O4S
chebi:130630				LSM-42179		445.478	C24H26F3N3O2	InChI=1S/C24H26F3N3O2/c1-2-5-17-7-9-18(10-8-17)21-20(14-31)30(22(32)19-6-3-4-12-28-19)23(21)15-29(16-23)13-11-24(25,26)27/h2-10,12,20-21,31H,11,13-16H2,1H3/t20-,21+/m1/s1	CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)CCC(F)(F)F)C(=O)C4=CC=CC=N4)CO	CJVCPBULMXGFOT-RTWAWAEBSA-N				lincs	LSM-42179;	;formula	C24H26F3N3O2
chebi:104419				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		InChI=1S/C31H35N5O4S/c1-20-16-36(17-22-8-7-13-32-15-22)21(2)19-40-26-14-23(11-12-24(26)31(38)35(3)18-27(20)39-4)33-29(37)30-34-25-9-5-6-10-28(25)41-30/h5-15,20-21,27H,16-19H2,1-4H3,(H,33,37)/t20-,21+,27+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CN=CC=C5	HCXQDEKJJPGAJR-FYQCMVGJSA-N	573.708	C31H35N5O4S		chebi:24995		lincs	LSM-15783;	;formula	C31H35N5O4S
chebi:30469				tellurium hexafluoride		F[Te](F)(F)(F)(F)F	241.59042	tellurium hexafluoride	hexafluoridotellurium	NNCGPRGCYAWTAF-UHFFFAOYSA-N	tellurium(6+) fluoride	F6Te	tellurium(VI) fluoride	TeF6	[TeF6]	InChI=1S/F6Te/c1-7(2,3,4,5)6				cas	7783-80-4;	;gmelin	2601;	;molbase	975;	;formula	F6Te
chebi:76944				13-epi-manool		(5S,9S,10S,13S)-labda-8(17),14-dien-13-ol	13-epi-manool	(3S)-3-methyl-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-1-en-3-ol	InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19+,20+/m0/s1	C[C@](O)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C	(13S)-manool	290.48340	CECREIRZLPLYDM-RAUXBKROSA-N	C20H34O	(13S)-labda-8(17),14-dien-13-ol	labda-8(17),14-dien-13(S)-ol		chebi:26878		reaxys	2054966;	;pmid	22129092	21290071	14558770;	;formula	C20H34O;	;metacyc	CPD-14029
chebi:133625				gamma-Glu-Gln(1-)		274.251	JBFYFLXEJFQWMU-WDSKDSINSA-M	(2S)-5-amino-2-{[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino}-5-oxopentanoate	gamma-glutamylglutaminate	C(=O)([C@@H]([NH3+])CCC(=O)N[C@H](C(=O)[O-])CCC(N)=O)[O-]	C10H16N3O6	InChI=1S/C10H17N3O6/c11-5(9(16)17)1-4-8(15)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t5-,6-/m0/s1	L-gamma-Glu-L-Glu(1-)	L-gamma-glutamyl-L-glutaminate				formula	C10H16N3O6
chebi:85112				anthraquinone-2,6-disulfonate		anthraquinone-2,6-disulfonate(2-)	9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate	366.32400	C14H6O8S2	AQDS	InChI=1S/C14H8O8S2/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)10-4-2-8(6-12(10)13)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)/p-2	[O-]S(=O)(=O)c1ccc2C(=O)c3cc(ccc3C(=O)c2c1)S([O-])(=O)=O	9,10-anthraquinone-2,6-disulfonate	MSSUFHMGCXOVBZ-UHFFFAOYSA-L		chebi:33554		reaxys	3572067;	;formula	C14H6O8S2
chebi:98287				2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide		C30H32FN3O7S	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC(=CC=C5)OC	InChI=1S/C30H32FN3O7S/c1-34-25-12-11-22(16-29(35)32-17-19-6-5-7-21(14-19)39-2)41-27(25)18-40-26-13-10-20(15-23(26)30(34)36)33-42(37,38)28-9-4-3-8-24(28)31/h3-10,13-15,22,25,27,33H,11-12,16-18H2,1-2H3,(H,32,35)/t22-,25-,27+/m1/s1	597.657	MRUYUJCJGOFQDV-JBBQQGGESA-N		chebi:35358		lincs	LSM-9666;	;formula	C30H32FN3O7S
chebi:112823				9-[2-hydroxy-3-(2-methyl-1-benzimidazolyl)propyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one		387.475	C24H25N3O2	ZGHPSPZDXBQRMT-UHFFFAOYSA-N	CC1=CC2=C(C=C1)N(C3=C2CCCC3=O)CC(CN4C(=NC5=CC=CC=C54)C)O	InChI=1S/C24H25N3O2/c1-15-10-11-21-19(12-15)18-6-5-9-23(29)24(18)27(21)14-17(28)13-26-16(2)25-20-7-3-4-8-22(20)26/h3-4,7-8,10-12,17,28H,5-6,9,13-14H2,1-2H3				lincs	LSM-24233;	;formula	C24H25N3O2
chebi:72777				7,8-dihydroneopterin 2'-phosphate(2-)		333.19460	FBQANDYMCCZFCT-XINAWCOVSA-L	7,8-dihydro-D-neopterin 2'-monophosphate(2-)	InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(2-15)21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1	7,8-dihydroneopterin 2'-phosphate	(1S,2R)-1-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-1,3-dihydroxypropan-2-yl phosphate	Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](CO)OP([O-])([O-])=O	7,8-dihydroneopterin 2'-monophosphate(2-)	7,8-dihydro-D-neopterin 2'-phosphate(2-)	C9H12N5O7P				metacyc	CPD-13344;	;formula	C9H12N5O7P;	;pmid	19746965
chebi:39623				N-benzyl-2-(2,6-dimethylphenoxy)-N-[((3R,4S)-4-\{[isobutyl(phenylsulfonyl)amino]methyl\}pyrrolidin-3-yl)methyl]acetamide		N-BENZYL-2-(2,6-DIMETHYLPHENOXY)-N-[((3R,4S)-4-{[ISOBUTYL(PHENYLSULFONYL)AMINO]METHYL}PYRROLIDIN-3-YL)METHYL]ACETAMIDE	InChI=1S/C33H43N3O4S/c1-25(2)20-36(41(38,39)31-16-9-6-10-17-31)23-30-19-34-18-29(30)22-35(21-28-14-7-5-8-15-28)32(37)24-40-33-26(3)12-11-13-27(33)4/h5-17,25,29-30,34H,18-24H2,1-4H3/t29-,30-/m1/s1	MQRMHPRUUKDEKO-LOYHVIPDSA-N	577.77834	C33H43N3O4S	[H]N1C([H])([H])[C@]([H])(C([H])([H])N(C(=O)C([H])([H])Oc2c(c([H])c([H])c([H])c2C([H])([H])[H])C([H])([H])[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])[C@]([H])(C1([H])[H])C([H])([H])N(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])S(=O)(=O)c1c([H])c([H])c([H])c([H])c1[H]	N-benzyl-2-(2,6-dimethylphenoxy)-N-{[(3R,4R)-4-{[(2-methylpropyl)(phenylsulfonyl)amino]methyl}pyrrolidin-3-yl]methyl}acetamide		chebi:35358	chebi:29347		pdbechem	189;	;formula	C33H43N3O4S
chebi:103961				2-[2-[(4-phenylphenyl)methylamino]ethylamino]ethanol		270.370	C1=CC=C(C=C1)C2=CC=C(C=C2)CNCCNCCO	C17H22N2O	InChI=1S/C17H22N2O/c20-13-12-18-10-11-19-14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18-20H,10-14H2	KQHVPQPDJJPAAU-UHFFFAOYSA-N				lincs	LSM-15314;	;formula	C17H22N2O
chebi:104356				2-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		435.558	InChI=1S/C23H37N3O5/c1-7-10-26-12-16(2)21(30-6)13-25(4)23(28)19-11-18(24-22(27)15-29-5)8-9-20(19)31-14-17(26)3/h8-9,11,16-17,21H,7,10,12-15H2,1-6H3,(H,24,27)/t16-,17+,21-/m1/s1	ZSTCKDKDRWVGTF-LLGFUMIMSA-N	CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C	C23H37N3O5		chebi:24995		lincs	LSM-15721;	;formula	C23H37N3O5
chebi:78187				(2E,9Z)-octadecadienoyl-CoA		REOYMONHGHULEY-PPSVNWDXSA-N	InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,18-19,26-28,32-34,38,49-50H,4-10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11-,19-18+/t28-,32-,33-,34+,38-/m1/s1	(2E,9Z)-octadecadienoyl-coenzyme A	CCCCCCCC\\C=C/CCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C39H66N7O17P3S	1029.96400	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E,9Z)-octadeca-2,9-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}		chebi:33184	chebi:50998	chebi:85348		formula	C39H66N7O17P3S
chebi:111645				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		474.594	DCTUMTORVFHGKV-PNLZDCPESA-N	C25H38N4O5	InChI=1S/C25H38N4O5/c1-15(2)26-25(33)28(5)13-22-16(3)12-29(17(4)14-30)23(31)11-19-10-20(8-9-21(19)34-22)27-24(32)18-6-7-18/h8-10,15-18,22,30H,6-7,11-14H2,1-5H3,(H,26,33)(H,27,32)/t16-,17-,22+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO				lincs	LSM-23059;	;formula	C25H38N4O5
chebi:116759				2-[[3-cyano-4-(5-methyl-2-furanyl)-5,6,7,8-tetrahydroquinolin-2-yl]thio]acetic acid methyl ester		342.414	JGDDLGRMLWKQSF-UHFFFAOYSA-N	InChI=1S/C18H18N2O3S/c1-11-7-8-15(23-11)17-12-5-3-4-6-14(12)20-18(13(17)9-19)24-10-16(21)22-2/h7-8H,3-6,10H2,1-2H3	CC1=CC=C(O1)C2=C(C(=NC3=C2CCCC3)SCC(=O)OC)C#N	C18H18N2O3S				lincs	LSM-28211;	;formula	C18H18N2O3S
chebi:103432				1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		C33H49N5O6	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3	GBDHSNMZLIRBLK-GBRARVNLSA-N	InChI=1S/C33H49N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,39H,10-12,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24-,25-,30+/m1/s1	611.773		chebi:24995		lincs	LSM-14776;	;formula	C33H49N5O6
chebi:60985				Ac-Cha-Gpg-Tic-Nle-betaPhPro-[S(oxaz)L]-NMe2		CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1	1022.24160	Ac-(Cha)(Gpg)(Tic)(Nle)(betaPhPro)[S(oxaz)L]-NMe2	InChI=1S/C54H75N11O9/c1-5-6-21-40(52(72)64-27-24-39(35-17-11-8-12-18-35)46(64)49(70)59-42(31-66)50-60-43(32-74-50)51(71)62(3)4)58-48(69)44-29-37-19-13-14-20-38(37)30-65(44)53(73)45(36-22-25-63(26-23-36)54(55)56)61-47(68)41(57-33(2)67)28-34-15-9-7-10-16-34/h8,11-14,17-20,32,34,36,39-42,44-46,66H,5-7,9-10,15-16,21-31H2,1-4H3,(H3,55,56)(H,57,67)(H,58,69)(H,59,70)(H,61,68)/t39-,40+,41+,42+,44+,45+,46+/m1/s1	C54H75N11O9	N-({(3S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}carbonyl)-L-norleucyl-(3R)-N-{(1S)-1-[4-(dimethylcarbamoyl)-1,3-oxazol-2-yl]-2-hydroxyethyl}-3-phenyl-L-prolinamide	OXVSRIFAXVPJFG-DXCNFHTMSA-N	AcChaGpgTicNlebetaPhPro[S(oxaz)L]NMe2		chebi:25676		pmid	17081730;	;formula	C54H75N11O9
chebi:68873				rel-(+)-(1S,4R,8S,10R)-1,4,8-trihydroxycembra-2E,6E,11Z-trien-20,10-olide		350.44920	PZFBVODTZGEVTO-MCERNNHQSA-N	CC(C)[C@@]1(O)CCC2=C[C@@H](C[C@](C)(O)\\C=C\\C[C@@](C)(O)\\C=C\\1)OC2=O	(4S*,5E,7R*,9E,11S*,13R*)-4,7,11-trihydroxy-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one	InChI=1S/C20H30O5/c1-14(2)20(24)9-6-15-12-16(25-17(15)21)13-19(4,23)8-5-7-18(3,22)10-11-20/h5,8,10-12,14,16,22-24H,6-7,9,13H2,1-4H3/b8-5+,11-10+/t16-,18+,19+,20+/m0/s1	C20H30O5		chebi:49193		pmid	22032651;	;formula	C20H30O5
chebi:31128				4-hydroxyphenyl acetate		4-hydroxyphenyl acetate	1,4-Benzenediol, monoacetate	HBMCQTHGYMTCOF-UHFFFAOYSA-N	C8H8O3	152.14730	InChI=1S/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3	4-Hydroxyphenylacetate	4-Hydroxyphenyl acetate	hydroquinone monoacetate	CC(=O)Oc1ccc(O)cc1		chebi:47622		cas	3233-32-7;	;beilstein	1940871;	;kegg	C13636;	;formula	C8H8O3
chebi:82436				Decabromodiphenyl oxide		959.16800	WHHGLZMJPXIBIX-UHFFFAOYSA-N	InChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22	Brc1c(Br)c(Br)c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br	C12Br10O		chebi:35618		cas	1163-19-5;	;kegg	C19383;	;formula	C12Br10O
chebi:69178				1,2-dihydroheudelotinol		272.38200	InChI=1S/C18H24O2/c1-11-8-12-4-6-15-13(9-14(12)10-16(11)19)5-7-17(20)18(15,2)3/h8-10,15,17,19-20H,4-7H2,1-3H3/t15-,17+/m1/s1	LLUGDEYQSVTJSI-WBVHZDCISA-N	[H][C@@]12CCc3cc(C)c(O)cc3C=C1CC[C@H](O)C2(C)C	C18H24O2				pmid	22122667;	;formula	C18H24O2
chebi:17980		chebi:11680	chebi:19857	chebi:11679	chebi:1353		3'-phospho-5'-adenylyl sulfate		C10H15N5O13P2S	InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1	PAPS	3'-phospho-5'-adenylyl sulfate	3'-phosphoadenosine 5'-phosphosulfate	3'-O-phosphono-5'-adenylyl sulfate	3'-Phospho-5'-adenylyl sulfate	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]1O	507.26552	3'-Phosphoadenosine 5'-phosphosulfate	GACDQMDRPRGCTN-KQYNXXCUSA-N	3'-Phosphoadenylyl sulfate		chebi:22251	chebi:37875		cas	482-67-7;	;pdbechem	PPS;	;kegg	C00053;	;knapsack	C00007446;	;formula	C10H15N5O13P2S
chebi:128787				N-(2-aminophenyl)-N'-[(2S,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide		FLULYEBPWOEKQH-BKZGZDJESA-N	InChI=1S/C35H44ClN5O7S/c1-23-20-41(24(2)22-42)35(45)27-10-9-13-30(34(27)48-31(23)21-40(3)49(46,47)26-18-16-25(36)17-19-26)39-33(44)15-6-4-5-14-32(43)38-29-12-8-7-11-28(29)37/h7-13,16-19,23-24,31,42H,4-6,14-15,20-22,37H2,1-3H3,(H,38,43)(H,39,44)/t23-,24+,31+/m0/s1	714.274	C35H44ClN5O7S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO		chebi:35358		lincs	LSM-40339;	;formula	C35H44ClN5O7S
chebi:130362				(6S,7S,8R)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[(4-methylphenyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		430.515	MTLIKKOEYLZGAR-OBDYRVMHSA-N	CC1=CC=C(C=C1)CN2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=CC=C5F	InChI=1S/C27H27FN2O2/c1-18-6-8-19(9-7-18)14-29-15-24-27(25(17-31)30(24)26(32)16-29)21-12-10-20(11-13-21)22-4-2-3-5-23(22)28/h2-13,24-25,27,31H,14-17H2,1H3/t24-,25+,27+/m1/s1	C27H27FN2O2				lincs	LSM-41911;	;formula	C27H27FN2O2
chebi:95595				(2S)-2-[(4R,5S)-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C32H36N4O5S	JYEISQCWLZSNSR-ULPIOCOXSA-N	InChI=1S/C32H36N4O5S/c1-23-18-36(24(2)21-37)42(38,39)32-14-11-26(27-16-33-22-34-17-27)15-30(32)41-31(23)20-35(3)19-25-9-12-29(13-10-25)40-28-7-5-4-6-8-28/h4-17,22-24,31,37H,18-21H2,1-3H3/t23-,24+,31-/m1/s1	588.719	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO		chebi:35618		lincs	LSM-6974;	;formula	C32H36N4O5S
chebi:36290				orthotellurate(4-)		[H]O[Te]([O-])([O-])([O-])([O-])O[H]	H2O6Te	dihydrogen orthotellurate	H2TeO6(4-)	225.61228	dihydroxidotetraoxidotellurate(4-)	FXADMRZICBQPQY-UHFFFAOYSA-J	InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-4	[TeO4(OH)2](4-)				gmelin	324848;	;formula	H2O6Te
chebi:104020				1-(2-methoxyphenyl)piperazine		192.258	VNZLQLYBRIOLFZ-UHFFFAOYSA-N	C11H16N2O	InChI=1S/C11H16N2O/c1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3	COC1=CC=CC=C1N2CCNCC2				lincs	LSM-15376;	;formula	C11H16N2O
chebi:62358				beta-D-Galf-(1->6)-alpha-D-Manp-OMe		methyl 6-O-beta-D-galactofuranosyl-beta-D-mannopyranoside	methyl beta-D-galactopyranosyl-(1->6)-alpha-D-mannopyranoside	356.32310	ZJTLGSVUBMBDCN-KUDKUMLUSA-N	InChI=1S/C13H24O11/c1-21-12-9(19)7(17)6(16)5(23-12)3-22-13-10(20)8(18)11(24-13)4(15)2-14/h4-20H,2-3H2,1H3/t4-,5-,6-,7+,8-,9+,10-,11+,12+,13-/m1/s1	C13H24O11	[H][C@]1(O[C@@H](OC[C@H]2O[C@H](OC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO				pmid	2426444;	;formula	C13H24O11
chebi:65487				platanic acid		RVMPLOSJMIQORE-FUAAEJBOSA-N	3beta-hydroxy-20-oxo-30-norlupan-28-oic acid	C29H46O4	458.67310	InChI=1S/C29H46O4/c1-17(30)18-9-14-29(24(32)33)16-15-27(5)19(23(18)29)7-8-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,27)6/h18-23,31H,7-16H2,1-6H3,(H,32,33)/t18-,19+,20-,21+,22-,23+,26-,27+,28+,29-/m0/s1	[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=O)[C@]21[H])C(O)=O	(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethylicosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid		chebi:51867	chebi:35868		cas	6060-06-6;	;pmid	8176401	22260251	9548878;	;formula	C29H46O4;	;reaxys	2681373
chebi:59607				quaternium-15		[Cl-].[H]C(Cl)=C([H])C[N+]12CN3CN(CN(C3)C1)C2	N-(3-Chloroallyl)hexaminium chloride	1-(3-chloro-2-propenyl)-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride	1-[3-chloroprop-2-en-1-yl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.1(3),(7)]decane chloride	251.15600	Hexamethylenetetramine chloroallyl chloride	Methenamine 3-chloroallylochloride	InChI=1S/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14;/h1-2H,3-9H2;1H/q+1;/p-1	quaternium 15	UKHVLWKBNNSRRR-UHFFFAOYSA-M	1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride	C9H16Cl2N4				cas	4080-31-3;	;beilstein	9300843;	;pmid	21616561	15462465;	;formula	C9H16Cl2N4
chebi:109808				3-(1,3-dioxo-2-isoindolyl)propanoic acid [4-[(4-methylanilino)-oxomethyl]phenyl] ester		428.438	CC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)OC(=O)CCN3C(=O)C4=CC=CC=C4C3=O	SFBNFKRRYXPMQF-UHFFFAOYSA-N	C25H20N2O5	InChI=1S/C25H20N2O5/c1-16-6-10-18(11-7-16)26-23(29)17-8-12-19(13-9-17)32-22(28)14-15-27-24(30)20-4-2-3-5-21(20)25(27)31/h2-13H,14-15H2,1H3,(H,26,29)		chebi:22702		lincs	LSM-21236;	;formula	C25H20N2O5
chebi:127860				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide		724.833	CBAAPWVHONFTKW-OGIDDNHMSA-N	InChI=1S/C35H47F3N4O7S/c1-22-18-42(23(2)21-43)34(44)30-17-29(40-50(45,46)33-25(4)39-49-26(33)5)14-15-31(30)48-24(3)9-7-8-16-47-32(22)20-41(6)19-27-10-12-28(13-11-27)35(36,37)38/h10-15,17,22-24,32,40,43H,7-9,16,18-21H2,1-6H3/t22-,23-,24+,32+/m1/s1	C35H47F3N4O7S	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F		chebi:24995		lincs	LSM-39416;	;formula	C35H47F3N4O7S
chebi:101013				2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]-N-(4-phenylphenyl)acetamide		459.538	C1C[C@H]([C@H](O[C@@H]1CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3)CO)NC(=O)CC4=CN=CC=C4	C27H29N3O4	InChI=1S/C27H29N3O4/c31-18-25-24(30-26(32)15-19-5-4-14-28-17-19)13-12-23(34-25)16-27(33)29-22-10-8-21(9-11-22)20-6-2-1-3-7-20/h1-11,14,17,23-25,31H,12-13,15-16,18H2,(H,29,33)(H,30,32)/t23-,24+,25+/m0/s1	JZSLTRUJUOZFGD-ISJGIBHGSA-N				lincs	LSM-12386;	;formula	C27H29N3O4
chebi:3016				Benoxacor		InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3	260.117	CC1COc2ccccc2N1C(=O)C(Cl)Cl	C11H11Cl2NO2	PFJJMJDEVDLPNE-UHFFFAOYSA-N	Benoxacor				cas	98730-04-2;	;kegg	C10964;	;formula	C11H11Cl2NO2
chebi:57819				quinolin-4(1H)-one-3-olate		C9H6NO2	BHTNYVRPYQQOMJ-UHFFFAOYSA-M	[O-]c1c[nH]c2ccccc2c1=O	4-oxo-1,4-dihydroquinolin-3-olate	InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)/p-1	160.14940	quinolin-4(1H)-one-3-olate anion	quinolin-4(1H)-one-3-olate(1-)				formula	C9H6NO2
chebi:35903				oxo carboxylic acid anion		oxo carboxylic acid anions		chebi:29067		
chebi:111777				N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		InChI=1S/C21H33N3O5S/c1-14-10-24(15(2)13-25)21(26)18-9-17(22-30(4,27)28)7-8-19(18)29-20(14)12-23(3)11-16-5-6-16/h7-9,14-16,20,22,25H,5-6,10-13H2,1-4H3/t14-,15+,20-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3CC3)[C@H](C)CO	439.571	C21H33N3O5S	BGZVNGLBILQJCV-MDOVXXIYSA-N		chebi:35358		lincs	LSM-23190;	;formula	C21H33N3O5S
chebi:123568				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]propanamide		362.421	C19H26N2O5	XXVQYUMJVNBNLA-BRWVUGGUSA-N	CCC(=O)N[C@@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NCC2=CC=C(C=C2)OC	InChI=1S/C19H26N2O5/c1-3-18(23)21-16-9-8-15(26-17(16)12-22)10-19(24)20-11-13-4-6-14(25-2)7-5-13/h4-9,15-17,22H,3,10-12H2,1-2H3,(H,20,24)(H,21,23)/t15-,16-,17-/m1/s1		chebi:51683		lincs	LSM-35010;	;formula	C19H26N2O5
chebi:60418				Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0)		C54H106NO17P	mannosylinositol phosphorylceramide B'	mannosylinositol phosphorylceramide B' (18:0/24:0)	MIPC-B' (C24)	1072.38970	JANMBMKTOMMZFP-XFLQRXLWSA-N	MIPC-2' (C24)	mannosylinositol phosphorylceramide B' (C24)	(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(beta-D-mannopyranosyloxy)cyclohexyl hydrogen phosphate	InChI=1S/C54H106NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(58)53(66)55-40(41(57)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-69-73(67,68)72-52-49(64)47(62)46(61)48(63)51(52)71-54-50(65)45(60)44(59)43(38-56)70-54/h40-52,54,56-65H,3-39H2,1-2H3,(H,55,66)(H,67,68)/t40-,41+,42?,43+,44+,45-,46+,47+,48-,49+,50-,51+,52+,54-/m0/s1	1D-6-O-(beta-D-mannopyranosyl)-myo-inositol 1-{(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl hydrogen phosphate}	CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC		chebi:25168		pmid	18296751	9368039;	;formula	C54H106NO17P
chebi:114881				3-(2-chlorophenyl)-5-methyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-isoxazolecarboxamide		362.836	CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3=NN=C(S3)C(C)C	AMSYFDFBIFZQBP-UHFFFAOYSA-N	C16H15ClN4O2S	InChI=1S/C16H15ClN4O2S/c1-8(2)15-19-20-16(24-15)18-14(22)12-9(3)23-21-13(12)10-6-4-5-7-11(10)17/h4-8H,1-3H3,(H,18,20,22)				lincs	LSM-26343;	;formula	C16H15ClN4O2S
chebi:93323				[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl]-thiophen-2-ylmethanone		C20H22N4OS2	398.548	VPFJJEBHYFVAOH-UHFFFAOYSA-N	CC1=NC(=C2C3=C(CCCC3)SC2=N1)N4CCN(CC4)C(=O)C5=CC=CS5	InChI=1S/C20H22N4OS2/c1-13-21-18(17-14-5-2-3-6-15(14)27-19(17)22-13)23-8-10-24(11-9-23)20(25)16-7-4-12-26-16/h4,7,12H,2-3,5-6,8-11H2,1H3				lincs	LSM-3683;	;formula	C20H22N4OS2
chebi:100721				2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		InChI=1S/C25H30N2O4/c1-26(2)18-7-8-22-20(11-18)21-12-19(30-23(15-28)25(21)31-22)13-24(29)27-10-9-16-5-3-4-6-17(16)14-27/h3-8,11,19,21,23,25,28H,9-10,12-15H2,1-2H3/t19-,21-,23+,25+/m0/s1	422.518	C25H30N2O4	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)N4CCC5=CC=CC=C5C4	QQFBCVYCCQBHCE-FEGXGRLVSA-N				lincs	LSM-12095;	;formula	C25H30N2O4
chebi:70736				4-O-alpha-D-glucopyranosylmoranoline		(2R,3R,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)piperidin-3-yl alpha-D-glucopyranoside	325.31230	C12H23NO9	OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	alpha-D-glucopyranosyl-(1->4)-1-deoxynojirimycin	InChI=1S/C12H23NO9/c14-2-4-11(7(17)5(16)1-13-4)22-12-10(20)9(19)8(18)6(3-15)21-12/h4-20H,1-3H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-/m1/s1	GNVIYGFSOIHFHK-NIKVEEOSSA-N		chebi:22390		cas	80312-32-9;	;pmid	7764015	22770225;	;formula	C12H23NO9;	;reaxys	5569174
chebi:70239				Argutin H		[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@H](OC(=O)\\C=C/C=C/CCCCC)[C@H](O)[C@@H](C)[C@@]2(C)C[C@H](OO)C(=C)C=C)OC(C)=O	C34H48O11	632.73830	InChI=1S/C34H48O11/c1-8-10-11-12-13-14-15-16-28(38)43-30-29(39)21(4)33(7,19-26(45-40)20(3)9-2)27-18-24(37)17-25-31(41-22(5)35)44-32(34(25,27)30)42-23(6)36/h9,13-17,21,24,26-27,29-32,37,39-40H,2-3,8,10-12,18-19H2,1,4-7H3/b14-13+,16-15-/t21-,24+,26+,27+,29-,30-,31+,32-,33-,34-/m1/s1	IXYXKSAIWQZQMQ-SVPIXTTASA-N	(2R,5S,6S,7R,8S,9S,10S,12S,18R,19S)-18,19-diacetoxy-18,19-epoxy-2,7-dihydroxy-6-[(2'Z,4'E)-decadienoyloxy]-12-hydroperoxycleroda-3,13(16),14-triene				pmid	21067210;	;formula	C34H48O11
chebi:80634				2-n-Propyl-4-pentenoic acid		UMYDNZXEHYSVFY-UHFFFAOYSA-N	4-Ene-VPA	InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)	CCCC(CC=C)C(O)=O	4-En-valproic acid	C8H14O2	142.19560		chebi:62499		cas	1575-72-0;	;kegg	C16648;	;formula	C8H14O2
chebi:82940				alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(3-)		C63H98N5O47R2	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(C)=O)(O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]3CO)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]3O)[C@H]2NC(C)=O)C([O-])=O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu45Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(3-)	ganglioside GT1b(3-)		chebi:79346		pmid	12629211;	;formula	C63H98N5O47R2
chebi:98660				2-[(3R,6aR,8R,10aR)-1-[cyclopentyl(oxo)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide		InChI=1S/C19H32N2O5/c1-20(2)18(23)9-15-7-8-16-17(26-15)12-25-11-14(22)10-21(16)19(24)13-5-3-4-6-13/h13-17,22H,3-12H2,1-2H3/t14-,15-,16-,17+/m1/s1	C19H32N2O5	CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3CCCC3)O	368.469	XUIBJKJBLJUMMA-VQHPVUNQSA-N				lincs	LSM-10039;	;formula	C19H32N2O5
chebi:75457				2-linoleoylglycerol		2-Monolinolein	C21H38O4	2-Monolinoleoylglycerol	2-(9Z,12Z-octadecadienoyl)-glycerol	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC(CO)CO	354.52400	IEPGNWMPIFDNSD-HZJYTTRNSA-N	2-Glyceryl 9,12-octadecadienoate	beta-Monolinolein	MG (0:0/18:2(n-6)/0:0)	1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate	InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-	Glyceryl 2-linoleate	2-Linoleoylglycerol		chebi:17389		cas	3443-82-1;	;agr	IND500608991;	;reaxys	1715064;	;formula	C21H38O4
chebi:76950				(-)-ent-copalol		ent-labda-8(17),13E-dien-15-ol	C\\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/CO	NERNKRPBSOBEHC-PGHZQYBFSA-N	290.48340	(-)-ent-copalol	C20H34O	InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18-,20+/m1/s1	ent-copalol	(-)-ent-8(17),13(E)-labdadien-15-ol	(2E)-3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-2-en-1-ol	(-)-copalol		chebi:15734		metacyc	CPD-14030;	;reaxys	2054378;	;formula	C20H34O;	;pmid	21290071
chebi:9283				streptobiosamine		337.32300	InChI=1S/C13H23NO9/c1-6(18)13(21,5-17)8(4-16)23-12-9(14-2)11(20)10(19)7(3-15)22-12/h4-12,14-15,18-21H,3H2,1-2H3/t6-,7-,8-,9-,10-,11-,12-,13+/m0/s1	[H]C(=O)[C@@](O)([C@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC)C=O	5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-formyl-L-lyxose	UNTJYOFZBHSHIU-HXYRURAXSA-N	C13H23NO9				cas	126-05-6;	;kegg	C07655;	;formula	C13H23NO9
chebi:63278				5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid(2-)		254.17100	[H]C(=O)[C@H](OS([O-])(=O)=O)[C@@H](O)CC(=O)C([O-])=O	4-deoxy-2-O-sulfonato-L-threo-hex-5-ulosuronate	InChI=1S/C6H8O9S/c7-2-5(15-16(12,13)14)3(8)1-4(9)6(10)11/h2-3,5,8H,1H2,(H,10,11)(H,12,13,14)/p-2/t3-,5-/m0/s1	C6H6O9S	WFKZEQZRFIPKIF-UCORVYFPSA-L	5-dehydro-4-deoxy-2-O-sulfo-D-glucuronate		chebi:63551	chebi:58958	chebi:35757		formula	C6H6O9S
chebi:96858				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester		C24H35N5O6	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)N=N2)[C@H](C)CO	InChI=1S/C24H35N5O6/c1-17-12-29(18(2)15-30)23(31)6-5-11-28-13-19(25-26-28)16-34-22(17)14-27(3)24(32)35-21-9-7-20(33-4)8-10-21/h7-10,13,17-18,22,30H,5-6,11-12,14-16H2,1-4H3/t17-,18-,22-/m1/s1	IKCPXJXAZOQLMC-JBYIUTFZSA-N	489.566		chebi:24995		lincs	LSM-8237;	;formula	C24H35N5O6
chebi:75278				N-acetyl-D-glucosaminitol		2-(acetylamino)-2-deoxy-D-glucitol	2-Acetamido-2-deoxyglucitol	DWAICOVNOFPYLS-LXGUWJNJSA-N	2-acetamido-2-deoxy-D-glucitol	223.22370	N-Acetylglucosaminitol	C8H17NO6	CC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO	InChI=1S/C8H17NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h5-8,10-11,13-15H,2-3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1				cas	4271-28-7;	;reaxys	1727004;	;pmid	7061046	3949914;	;formula	C8H17NO6;	;metacyc	CPD-3615
chebi:30081				dicarbide(2-)		acetylide	VWWMOACCGFHMEV-UHFFFAOYSA-N	[C-]#[C-]	acetylenediide	acetylide ion	dicarbide(2-)	C2(2-)	[C2](2-)	ethynediide	C2	InChI=1S/C2/c1-2/q-2	acetylide dianion	24.02140		chebi:33420		gmelin	141177;	;formula	C2
chebi:9010				Salmefamol		331.407	Salmefamol	C19H25NO4	InChI=1S/C19H25NO4/c1-13(9-14-3-6-17(24-2)7-4-14)20-11-19(23)15-5-8-18(22)16(10-15)12-21/h3-8,10,13,19-23H,9,11-12H2,1-2H3/t13-,19+/m1/s1	COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(CO)c2)cc1	VPMWDFRZSIMDKW-YJYMSZOUSA-N				cas	18910-65-1;	;kegg	C11771;	;formula	C19H25NO4
chebi:9658				Triacanthine		CC(C)=CCn1cnc(N)c2ncnc12	BEPGTHDUUROBHM-UHFFFAOYSA-N	C10H15N5	InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3	203.244	Triacanthine				cas	10091-84-6;	;pdbechem	L21;	;kegg	C08435;	;formula	C10H15N5
chebi:89027				DG(20:0/14:1(9Z)/0:0)		Diacylglycerol(20:0/14:1)	Diacylglycerol	Diglyceride	Diacylglycerol(20:0/14:1w5)	Diacylglycerol(34:1)	DAG(20:0/14:1w5)	InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-21-14-12-10-8-6-4-2/h10,12,35,38H,3-9,11,13-34H2,1-2H3/b12-10-/t35-/m0/s1	DAG(20:0/14:1)	DG(20:0/14:1w5)	DG(20:0/14:1n5)	1-Arachidonyl-2-myristoleoyl-sn-glycerol	DG(34:1)	DAG(20:0/14:1n5)	DG(20:0/14:1)	594.950	C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])O	C37H70O5	Diacylglycerol(20:0/14:1n5)	(2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl icosanoate	SHOHARHTHMTOQW-UPROKQPWSA-N	DAG(34:1)		chebi:18035		hmdb	HMDB07357;	;pmid	20671299;	;formula	C37H70O5
chebi:55541				(R)-2-hydroxyadipic acid		162.14060	OTTXIFWBPRRYOG-SCSAIBSYSA-N	(2R)-2-hydroxyhexanedioic acid	C6H10O5	O[C@H](CCCC(O)=O)C(O)=O	InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m1/s1		chebi:17023		beilstein	11180761;	;formula	C6H10O5
chebi:58376				CMP-N-glycoloyl-beta-neuraminate(2-)		HOEWKBQADMRCLO-UIUGZIMDSA-L	CMP-N-glycoloyl-beta-neuraminate	C20H29N4O17P	InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/p-2/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1	CMP-N-glycoloyl-beta-neuraminate dianion	[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(=O)CO)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)[C@H](O)CO	628.43460				reaxys	8181656;	;formula	C20H29N4O17P
chebi:65084				2-hydroxyoctadecanal		C18H36O2	InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17-19/h17-18,20H,2-16H2,1H3	2-oxidanyloctadecanal	[H]C(=O)C(O)CCCCCCCCCCCCCCCC	alpha-hydroxyoctadecanal	UXRGRFSIHMNRDL-UHFFFAOYSA-N	alpha-hydroxystearaldehyde	284.47720	2-hydroxyoctadecanal	2-hydroxystearaldehyde		chebi:17176	chebi:35681		formula	C18H36O2
chebi:133090				o-cresol sulfate		InChI=1S/C7H8O4S/c1-6-4-2-3-5-7(6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1	C=1C=CC=C(C1C)OS([O-])(=O)=O	187.194	2-methylphenyl sulfate	CYGSXDXRHXMAOV-UHFFFAOYSA-M	C7H7O4S		chebi:58958		formula	C7H7O4S
chebi:18347		chebi:21204	chebi:13055	chebi:44556	chebi:44357	chebi:6276	chebi:44414		L-norleucine		L-(+)-Norleucine	NORLEUCINE	L-Aminohexanoic acid	InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1	L-norleucine	(2S)-2-aminohexanoic acid	alpha-aminocaproic acid	2-Aminohexanoic acid	L(+)-norleucine	(S)-2-Aminohexanoic acid	C6H13NO2	L-2-Aminohexanoic acid	LRQKBLKVPFOOQJ-YFKPBYRVSA-N	L-2-Aminohexanoate	2-Aminocaproic acid	L-Norleucine	131.17296	L-(+)-norleucine	L-Aminohexanoate	norleucine	Glycoleucine	CCCC[C@H](N)C(O)=O	Caprine	Nle		chebi:36405	chebi:83822		wikipedia	Norleucine;	;pdbechem	NLE;	;kegg	C01933;	;formula	C6H13NO2;	;lipid_maps_instance	LMFA01100042;	;cas	327-57-1;	;metacyc	L-2-AMINOHEXANOATE;	;beilstein	1721750	5241165;	;hmdb	HMDB01645;	;gmelin	261032;	;drugbank	DB04419;	;reaxys	1721750
chebi:71557				N-acetyl-beta-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine		InChI=1S/C19H32N2O14/c1-6(23)20-11-8(25)3-19(18(31)32,35-16(11)13(27)9(26)4-22)33-5-10-14(28)15(29)12(17(30)34-10)21-7(2)24/h8-17,22,25-30H,3-5H2,1-2H3,(H,20,23)(H,21,24)(H,31,32)/t8-,9+,10+,11+,12+,13+,14-,15+,16+,17-,19-/m0/s1	[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	(5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-nonulopyranosylonic acid)-(2->6)-2-acetamido-2-deoxy-alpha-D-galactopyranose	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-alpha-D-galactopyranose	beta-N-acetylneuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine	Neu5Acbeta2-6GalNAcalpha	C19H32N2O14	Neu5Acb2-6GalNAca	CZOGCRVBCLRHQJ-NAFGUXDZSA-N	512.46240				pmid	19443021	25568069;	;formula	C19H32N2O14
chebi:95312				1-[(3R,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C35H45FN4O7S	GEPQSEIVCGMSGO-PIMCHDTMSA-N	684.820	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-35(43)37-28-11-6-5-7-12-28)15-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)48(44,45)30-16-13-27(36)14-17-30/h5-7,11-18,20,24-26,33,41H,8-10,19,21-23H2,1-4H3,(H2,37,38,43)/t24-,25+,26-,33+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F		chebi:24995		lincs	LSM-6666;	;formula	C35H45FN4O7S
chebi:64807				tetrahydrotyrosine		3-(4-hydroxycyclohex-2-en-1-yl)alanine	InChI=1S/C9H15NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1,3,6-8,11H,2,4-5,10H2,(H,12,13)	C9H15NO3	NC(CC1CCC(O)C=C1)C(O)=O	185.22030	IDAZNKKJQCQDMT-UHFFFAOYSA-N	4,7,8,9-tetrahydrotyrosine		chebi:83925	chebi:35681		pmid	20052993;	;formula	C9H15NO3
chebi:83526				4-formylaminoantipyrine		N-antipyrinyl formamide	InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)	231.25050	Cc1c(NC=O)c(=O)n(-c2ccccc2)n1C	C12H13N3O2	WSJBSKRPKADYRQ-UHFFFAOYSA-N	N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)formamide		chebi:24079		cas	1672-58-8;	;pmid	1182905	975420	1182870;	;formula	C12H13N3O2;	;reaxys	217665
chebi:95021				(2R)-2-[[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-oxomethyl]amino]pentanedioic acid		C1=CC(=CC=C1CCC2=CNC3=C2C(=O)N=C(N3)N)C(=O)N[C@H](CCC(=O)O)C(=O)O	InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m1/s1	C20H21N5O6	WBXPDJSOTKVWSJ-CYBMUJFWSA-N	427.411				lincs	LSM-6253;	;formula	C20H21N5O6
chebi:103977				2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid methyl ester		COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3	InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3	321.823	GKTWGGQPFAXNFI-UHFFFAOYSA-N	C16H16ClNO2S		chebi:46874		lincs	LSM-15331;	;formula	C16H16ClNO2S
chebi:132062				N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine(1-)		C(CCC)C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(NCCS([O-])(=O)=O)=O)OO	N-(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl-taurine	N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl]taurine(1-)	N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-taurine(1-)	C22H36NO6S	442.591	InChI=1S/C22H37NO6S/c1-2-3-13-16-21(29-25)17-14-11-9-7-5-4-6-8-10-12-15-18-22(24)23-19-20-30(26,27)28/h4-5,8-11,14,17,21,25H,2-3,6-7,12-13,15-16,18-20H2,1H3,(H,23,24)(H,26,27,28)/p-1/b5-4-,10-8-,11-9-,17-14+/t21-/m0/s1	MGJLNRAMOCXZAS-BPVVGZHASA-M	N-[15(S)-HPETE]-taurine(1-)		chebi:132040		pmid	18311922;	;formula	C22H36NO6S
chebi:118704				2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3	InChI=1S/C22H33N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-6,16,18-20,26H,7-15H2,1H3,(H,23,27)(H,24,28)/t16-,18+,19-,20-/m0/s1	C22H33N3O5	VZQKOZAJNGTVKC-RNQOJCNYSA-N	419.515		chebi:22475		lincs	LSM-30153;	;formula	C22H33N3O5
chebi:65553				(-)-calanolide B		CCCc1cc(=O)oc2c3[C@@H](O)[C@@H](C)[C@H](C)Oc3c3C=CC(C)(C)Oc3c12	(10S,11R,12S)-11,12-dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-2H,6H,10H-benzo(1,2-b:3,4-b':5,6-b'')tripyran-2-one	InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18-/m0/s1	C22H26O5	370.43880	(10S,11R,12S)-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one	NIDRYBLTWYFCFV-PZROIBLQSA-N	costatolide	(+)-(10S,11R,12S)-10,11-trans-dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-2H,6H-benzo[1,2-b:3,4-b':5,6-b'']tripyran-2-one		chebi:18946	chebi:37407	chebi:35681		cas	909-14-8;	;patent	WO9932492;	;reaxys	7257193;	;formula	C22H26O5;	;pmid	9784162	11142630	10428899	9934455	15340243
chebi:27834		chebi:4406	chebi:23617		deoxycoformycin		Pentostatin	Deoxycoformycin	C11H16N4O4	deoxycoformycin				cas	53910-25-1;	;kegg	C02267;	;formula	C11H16N4O4
chebi:39294				fenbutatin oxide		hexakis(beta,beta-dimethylphenethyl)distannoxane	Vendex	C60H78OSn2	Bis[tris(2-methyl-2-phenylpropyl)tin]oxide	SD 14114	fenbutatin oxide	Torque	HOXINJBQVZWYGZ-UHFFFAOYSA-N	1052.68072	di(tri-(2,2-dimethyl-2-phenylethyl)tin)oxide	InChI=1S/6C10H13.O.2Sn/c6*1-10(2,3)9-7-5-4-6-8-9;;;/h6*4-8H,1H2,2-3H3;;;	hexakis(2-methyl-2-phenylpropyl)distannoxane	CC(C)(C[Sn](CC(C)(C)c1ccccc1)(CC(C)(C)c1ccccc1)O[Sn](CC(C)(C)c1ccccc1)(CC(C)(C)c1ccccc1)CC(C)(C)c1ccccc1)c1ccccc1	bis(tris(2-methyl-2-phenylpropyl)tin)oxide				cas	13356-08-6;	;beilstein	4097400;	;kegg	C15435;	;gmelin	27103	1825781	1585258;	;formula	C60H78OSn2
chebi:88626				PI(18:1(9Z)/16:1(9Z))		PI(18:1n9/16:1n7)	[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(34:2)	1-(9Z-Octadecenoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PI(18:1/16:1)	PIno(18:1n9/16:1n7)	1-Oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(34:2)	PIno(18:1/16:1)	835.055	BDRPKQLVISVUCU-UZBWDOCNSA-N	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])(O)=O	PIno(34:2)	Phosphatidylinositol(18:1n9/16:1n7)	C43H79O13P	Phosphatidylinositol(18:1w9/16:1w7)	Phosphatidylinositol(18:1/16:1)	PIno(18:1w9/16:1w7)	InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,35,38-43,46-50H,3-13,15,19-34H2,1-2H3,(H,51,52)/b16-14-,18-17-/t35-,38?,39-,40?,41?,42?,43-/m1/s1	PI(18:1w9/16:1w7)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09835;	;metacyc	Phosphatidylinositols;	;formula	C43H79O13P;	;pmid	20671299
chebi:75806				myricetin O-glucuronide		myricetin glucosiduronic acid	myricetin glucosiduronic acids	myricetin O-glucuronides		chebi:24302		formula	
chebi:110817				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		468.546	C25H32N4O5	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CN=CC=C3	GCQIYZLQWHNMPN-SEPYTNNBSA-N	InChI=1S/C25H32N4O5/c1-16-13-29(24(31)19-7-6-10-26-12-19)17(2)15-34-22-11-20(27-18(3)30)8-9-21(22)25(32)28(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17-,23-/m1/s1		chebi:24995		lincs	LSM-22261;	;formula	C25H32N4O5
chebi:44477				4-methylpiperazine-1-carbaldehyde		128.17236	[H]C(=O)N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	C6H12N2O	InChI=1S/C6H12N2O/c1-7-2-4-8(6-9)5-3-7/h6H,2-5H2,1H3	4-methylpiperazine-1-carbaldehyde	JQTMGOLZSBTZMS-UHFFFAOYSA-N		chebi:46907		pdbechem	ODS;	;formula	C6H12N2O
chebi:61287				(S)-2-O-sulfonatolactate(2-)		C[C@H](OS([O-])(=O)=O)C([O-])=O	InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m0/s1	168.12500	C3H4O6S	(S)-2-(sulfonatooxy)propanoate	(S)-2-O-sulfonatolactate dianion	CSRZVBCXQYEYKY-REOHCLBHSA-L	(2S)-2-(sulfonatooxy)propanoate	(S)-2-O-sulfonatolactate	(S)-2-O-Sulfolactate		chebi:58958	chebi:35757		kegg	C02914;	;formula	C3H4O6S
chebi:36782				tetraterpenyl phosphate		tetraterpenyl phosphates		chebi:26875		formula	
chebi:92933				1-[4-(4-bromophenyl)-2-thiazolyl]-N-(3-phenylpropyl)-4-piperidinecarboxamide		GPDDPZSDLKFTKG-UHFFFAOYSA-N	InChI=1S/C24H26BrN3OS/c25-21-10-8-19(9-11-21)22-17-30-24(27-22)28-15-12-20(13-16-28)23(29)26-14-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11,17,20H,4,7,12-16H2,(H,26,29)	484.453	C1CN(CCC1C(=O)NCCCC2=CC=CC=C2)C3=NC(=CS3)C4=CC=C(C=C4)Br	C24H26BrN3OS		chebi:48592		lincs	LSM-3182;	;formula	C24H26BrN3OS
chebi:31249				azulene		cyclopentacycloheptene	Azulen	C10H8	InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H	Azulene	128.17052	c1ccc2cccc2cc1	azulene	CUFNKYGDVFVPHO-UHFFFAOYSA-N				wikipedia	Azulene;	;beilstein	969517;	;kegg	C13392;	;formula	C10H8;	;gmelin	102129;	;cas	275-51-4;	;pmid	22351977	24745894;	;knapsack	C00042269;	;reaxys	969517
chebi:41802				(S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis[N-(1-methylethyl)methanediamine]		2,5-BIS{[4-(N-ISOPROPYL)DIAMINOMETHYL]PHENYL}FURAN	392.53724	[H]N([H])[C@@]([H])(N([H])C([H])(C([H])([H])[H])C([H])([H])[H])c1c([H])c([H])c(c([H])c1[H])-c1oc(c([H])c1[H])-c1c([H])c([H])c(c([H])c1[H])[C@]([H])(N([H])[H])N([H])C([H])(C([H])([H])[H])C([H])([H])[H]	C24H32N4O	MLUJKSDBDBJFEG-PSWAGMNNSA-N	InChI=1S/C24H32N4O/c1-15(2)27-23(25)19-9-5-17(6-10-19)21-13-14-22(29-21)18-7-11-20(12-8-18)24(26)28-16(3)4/h5-16,23-24,27-28H,25-26H2,1-4H3/t23-,24+	(S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis[N-(1-methylethyl)methanediamine]				pdbechem	D18;	;formula	C24H32N4O
chebi:97824				2-fluoro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		479.567	DHNAZJFKQHWVTC-CKJXQJPGSA-N	InChI=1S/C23H30FN3O5S/c1-15-12-25-16(2)14-32-20-11-17(26-33(29,30)22-8-6-5-7-19(22)24)9-10-18(20)23(28)27(3)13-21(15)31-4/h5-11,15-16,21,25-26H,12-14H2,1-4H3/t15-,16-,21+/m0/s1	C23H30FN3O5S	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-9203;	;formula	C23H30FN3O5S
chebi:91762				LSM-1645		429.509	C1CC1CN2CC[C@]34[C@@H]5C(=O)C(=CC6=CC=CC=C6)C[C@]3(C2CC7=C4C(=C(C=C7)O)O5)O	C27H27NO4	InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/t21?,25-,26-,27+/m0/s1	WXOUFNFMPVMGFZ-SSNGLDLMSA-N				lincs	LSM-1645;	;formula	C27H27NO4
chebi:18203		chebi:25867	chebi:14744	chebi:7964		penicillin N		359.39916	C14H21N3O6S	cephalosporin N	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O	(2S,5R,6R)-6-[(5R)-5-amino-5-carboxypentanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	6beta-[(5R)-5-amino-5-carboxypentanamido]-2,2-dimethylpenam-3alpha-carboxylic acid	InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8-,9+,11-/m1/s1	adicillin	MIFYHUACUWQUKT-GPUHXXMPSA-N	Penicillin N		chebi:17334		beilstein	56934;	;cas	525-94-0;	;kegg	C06564;	;knapsack	C00000780;	;formula	C14H21N3O6S
chebi:103528				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C34H45N5O5/c1-24-20-39(25(2)23-40)34(42)30-19-29(37-33(41)28-12-16-36-17-13-28)8-9-31(30)44-26(3)7-5-6-18-43-32(24)22-38(4)21-27-10-14-35-15-11-27/h8-17,19,24-26,32,40H,5-7,18,20-23H2,1-4H3,(H,37,41)/t24-,25-,26-,32-/m0/s1	ZCWFLIQXFDCFQH-GMKFGHRTSA-N	C34H45N5O5	603.753	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-14872;	;formula	C34H45N5O5
chebi:40990				(5R)-6-hydroxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]-5-phenyluracil		[H]OC1=NC(=O)[C@](N2C([H])([H])C([H])([H])C([H])(C([H])([H])C([H])([H])O[H])C([H])([H])C2([H])[H])(C(=O)N1[H])c1c([H])c([H])c([H])c([H])c1[H]	InChI=1S/C17H21N3O4/c21-11-8-12-6-9-20(10-7-12)17(13-4-2-1-3-5-13)14(22)18-16(24)19-15(17)23/h1-5,12,21H,6-11H2,(H2,18,19,22,23,24)	(5R)-2-hydroxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]-5-phenylpyrimidine-4,6(1H,5H)-dione	IPBPOBHSNJFRFT-UHFFFAOYSA-N	C17H21N3O4	2-HYDROXY-5-[4-(2-HYDROXY-ETHYL)-PIPERIDIN-1-YL]-5-PHENYL-1H-PYRIMIDINE-4,6-DIONE	331.36646				pdbechem	BBT;	;formula	C17H21N3O4
chebi:68829				[alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate		[N-acetyl-alpha-D-galactosaminyl-(1->4)]4-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate	YGYQMWIRLGPSQQ-MVDZMULYSA-N	alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate	InChI=1S/C105H173N7O36P2/c1-58(2)31-21-32-59(3)33-22-34-60(4)35-23-36-61(5)37-24-38-62(6)39-25-40-63(7)41-26-42-64(8)43-27-44-65(9)45-28-46-66(10)47-29-48-67(11)49-30-50-68(12)51-52-135-149(131,132)148-150(133,134)147-105-88(112-76(20)124)99(82(69(13)136-105)106-70(14)118)146-104-87(111-75(19)123)94(130)98(81(57-117)141-104)145-103-86(110-74(18)122)93(129)97(80(56-116)140-103)144-102-85(109-73(17)121)92(128)96(79(55-115)139-102)143-101-84(108-72(16)120)91(127)95(78(54-114)138-101)142-100-83(107-71(15)119)90(126)89(125)77(53-113)137-100/h31,33,35,37,39,41,43,45,47,49,51,69,77-105,113-117,125-130H,21-30,32,34,36,38,40,42,44,46,48,50,52-57H2,1-20H3,(H,106,118)(H,107,119)(H,108,120)(H,109,121)(H,110,122)(H,111,123)(H,112,124)(H,131,132)(H,133,134)/b59-33+,60-35+,61-37+,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-/t69-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90-,91-,92-,93-,94-,95+,96+,97+,98+,99+,100-,101-,102-,103-,104-,105-/m1/s1	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2,4-diacetamido-2,4,6-trideoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-glucopyranose	2171.46990	C105H173N7O36P2	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O		chebi:26186		pmid	16547029	16186480;	;formula	C105H173N7O36P2
chebi:93724				N,N-dimethyl-3-[[4-(4-nitrophenyl)-1-piperazinyl]-oxomethyl]-4-(1-pyrrolidinyl)benzenesulfonamide		InChI=1S/C23H29N5O5S/c1-24(2)34(32,33)20-9-10-22(26-11-3-4-12-26)21(17-20)23(29)27-15-13-25(14-16-27)18-5-7-19(8-6-18)28(30)31/h5-10,17H,3-4,11-16H2,1-2H3	CN(C)S(=O)(=O)C1=CC(=C(C=C1)N2CCCC2)C(=O)N3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-]	C23H29N5O5S	487.574	WXBVFZVJSITTKR-UHFFFAOYSA-N				lincs	LSM-4217;	;formula	C23H29N5O5S
chebi:85847				phosphatidylcholine O-42:6		phosphatidylcholine(O-42:6)	848.225862	PC(O-42:6)	GPCho(42:6)	C50H90NO7P	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	PC O-42:6		chebi:68489		formula	C50H90NO7P
chebi:125451				3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one		COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O	SEBFKMXJBCUCAI-UHFFFAOYSA-N	InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3	C25H22O10	482.437				lincs	LSM-36943;	;formula	C25H22O10
chebi:8273				plumbagin		plumbaein	plumbagine	CC1=CC(=O)c2c(O)cccc2C1=O	InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3	5-hydroxy-2-methyl-1,4-naphthalenedione	5-hydroxy-2-methylnaphthalene-1,4-dione	2-methyl-5-hydroxy-1,4-naphthoquinone	plumbagone	Plumbagin	2-methyljuglone	188.17942	C11H8O3	5-hydroxy-2-methyl-1,4-naphthoquinone	VCMMXZQDRFWYSE-UHFFFAOYSA-N		chebi:132157		wikipedia	Plumbagin;	;lincs	LSM-37061;	;kegg	C10387;	;formula	C11H8O3;	;beilstein	1870475;	;patent	IN191797	IN183682	CN1473468;	;metacyc	CPD-4461;	;knapsack	C00002852;	;reaxys	1870475;	;cas	481-42-5;	;gmelin	959690;	;pmid	21658027	14727919	21064184	20858709	16078700	21741707	16624823	21559086	19748668	14762525	18974148
chebi:83389				furan-2,5-dicarboxylate		C6H2O5	CHTHALBTIRVDBM-UHFFFAOYSA-L	InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)/p-2	2,5-dicarboxyfuran	154.07820	furan-2,5-dicarboxylate	[O-]C(=O)c1ccc(o1)C([O-])=O		chebi:36056	chebi:28965		pmid	24271187	24802551;	;formula	C6H2O5;	;metacyc	CPD-14105
chebi:99980				N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		C27H35N3O5	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C	InChI=1S/C27H35N3O5/c1-18-15-30(20(3)31)19(2)17-35-24-12-11-22(28-26(32)13-21-9-7-6-8-10-21)14-23(24)27(33)29(4)16-25(18)34-5/h6-12,14,18-19,25H,13,15-17H2,1-5H3,(H,28,32)/t18-,19-,25+/m0/s1	BBRWISDMGXAAHU-XHNVNVPESA-N	481.585		chebi:24995		lincs	LSM-11359;	;formula	C27H35N3O5
chebi:29107		chebi:11664	chebi:1305		24-methylidenelophenol		[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C	4-alpha-Methyl-5-alpha-ergosta-7,24-dien-3-beta-ol	RSMKYRDCCSNYFM-AAGDOFLISA-N	24-Methylene lophenol	InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,26+,27+,28-,29+/m1/s1	4alpha-methyl-5alpha-ergosta-7,24(28)-dien-3beta-ol	C29H48O	412.69082	24-methylidenelophenol		chebi:36836		beilstein	3655840;	;kegg	C11522;	;formula	C29H48O;	;lipid_maps_instance	LMST01030100
chebi:34899				ORG 20599		C[C@]12CCC3C(CC[C@H]4C[C@H](O)[C@H](C[C@]34C)N3CCOCC3)C1CCC2C(=O)CCl	C25H40ClNO3	ORG 20599	NZFNABGZEQPYBX-NZVKSUHHSA-N	InChI=1S/C25H40ClNO3/c1-24-8-7-19-17(18(24)5-6-20(24)23(29)15-26)4-3-16-13-22(28)21(14-25(16,19)2)27-9-11-30-12-10-27/h16-22,28H,3-15H2,1-2H3/t16-,17?,18?,19?,20?,21-,22-,24-,25-/m0/s1	438.044				kegg	C13804;	;formula	C25H40ClNO3
chebi:102220				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		431.569	InChI=1S/C24H37N3O4/c1-16-13-25-17(2)15-31-21-11-10-19(26-23(28)18-8-6-5-7-9-18)12-20(21)24(29)27(3)14-22(16)30-4/h10-12,16-18,22,25H,5-9,13-15H2,1-4H3,(H,26,28)/t16-,17+,22+/m0/s1	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C	C24H37N3O4	WWIWLTDSUPVNED-GSHUGGBRSA-N		chebi:24995		lincs	LSM-13576;	;formula	C24H37N3O4
chebi:88708				PC(22:2(13Z,16Z)/18:1(11Z))		Phosphatidylcholine(40:3)	C48H90NO8P	PC(22:2/18:1)	PC aa C40:3	Phosphatidylcholine(22:2n6/18:1n7)	Lecithin	(2-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(40:3)	GPCho(22:2w6/18:1w7)	JEEDOLIAMMVOTO-IMLSBYECSA-N	840.206	C([C@@](COC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(22:2/18:1)	GPCho(22:2/18:1)	PC(22:2n6/18:1n7)	GPCho(22:2n6/18:1n7)	PC(22:2w6/18:1w7)	Phosphatidylcholine(22:2w6/18:1w7)	InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,46H,6-13,15,18,21,23-45H2,1-5H3/b16-14-,19-17-,22-20-/t46-/m1/s1	1-Docosadienoyl-2-vaccenoyl-sn-glycero-3-phosphocholine	PC(40:3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08596;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C48H90NO8P;	;pmid	24023812
chebi:52570				alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	Galalpha(1-3)Galbeta(1-4)GlcbetaCer	isoglobotriaosyl ceramides	Galalpha1-3Galbeta1-4GlcbetaCer	N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	iGb3-Cer	isoglobotriasyl ceramide	alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	(Gal)2 (Glc)1 (Cer)1	alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	C37H66NO18R	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O	alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	827.95040	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	iGb3	isoglobotrihexosylceramide	isoglobotriasyl ceramides	Isoglobotriglycosylceramide	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide		chebi:36508		kegg	G00403;	;pmid	21376640	19284783;	;formula	C37H66NO18R;	;lipid_maps_instance	LMSP0505CZ00
chebi:76030				(R)-2-hydroxyhexacosanoate		(2R)-2-hydroxyhexacosanoate	(R)-2-OH-26:0(1-)	IFYDZTDBJZWEPK-RUZDIDTESA-M	(R)-2-hydroxyhexacosanoate(1-)	CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O	(R)-2-hydroxy-hexacosanoate	411.68130	(R)-2-OH-hexacosanoate(1-)	C26H51O3	InChI=1S/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27)26(28)29/h25,27H,2-24H2,1H3,(H,28,29)/p-1/t25-/m1/s1		chebi:76177	chebi:58950		formula	C26H51O3
chebi:68058				protubonine B		RYCLFSRDBHDCQK-APMMZXSISA-N	399.44030	InChI=1S/C21H25N3O5/c1-11(2)9-15-19(28)24-17(18(27)22-15)10-21(29-13(4)26)14-7-5-6-8-16(14)23(12(3)25)20(21)24/h5-8,11,15,17,20H,9-10H2,1-4H3,(H,22,27)/t15-,17+,20-,21+/m0/s1	CC(C)C[C@@H]1NC(=O)[C@H]2C[C@]3(OC(C)=O)[C@H](N2C1=O)N(C(C)=O)c1ccccc31	(3S,5aR,10bR,11aR)-6-acetyl-3-(2-methylpropyl)-1,4-dioxo-1,2,3,4,5a,6,11,11a-octahydro-10bH-pyrazino[1',2':1,5]pyrrolo[2,3-b]indol-10b-yl acetate	C21H25N3O5		chebi:46761	chebi:47622	chebi:22160		pmid	21366228;	;formula	C21H25N3O5;	;reaxys	21548698
chebi:122033				4-(1-naphthalenyl)-2-oxo-3-(2-quinolinyl)-3-butenoic acid		InChI=1S/C23H15NO3/c25-22(23(26)27)19(21-13-12-16-7-2-4-11-20(16)24-21)14-17-9-5-8-15-6-1-3-10-18(15)17/h1-14H,(H,26,27)	C1=CC=C2C(=C1)C=CC=C2C=C(C3=NC4=CC=CC=C4C=C3)C(=O)C(=O)O	GIQGCIWBMMAIEN-UHFFFAOYSA-N	C23H15NO3	353.371				lincs	LSM-33476;	;formula	C23H15NO3
chebi:99888				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	InChI=1S/C28H29N3O6/c1-35-23-7-3-2-5-17(23)15-30-26(33)13-20-12-22-21-11-19(31-28(34)18-6-4-10-29-14-18)8-9-24(21)37-27(22)25(16-32)36-20/h2-11,14,20,22,25,27,32H,12-13,15-16H2,1H3,(H,30,33)(H,31,34)/t20-,22-,25-,27+/m0/s1	FJJBSMMGLKBUIQ-YSDDDFLKSA-N	C28H29N3O6	503.547				lincs	LSM-11267;	;formula	C28H29N3O6
chebi:124767				4-(dimethylamino)-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		C22H36N4O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CNC)[C@@H](C)CO	YREQKLPEMWXCQY-GUXCAODWSA-N	420.546	InChI=1S/C22H36N4O4/c1-15-13-26(16(2)14-27)22(29)18-11-17(24-21(28)7-6-10-25(4)5)8-9-19(18)30-20(15)12-23-3/h8-9,11,15-16,20,23,27H,6-7,10,12-14H2,1-5H3,(H,24,28)/t15-,16+,20+/m1/s1				lincs	LSM-36209;	;formula	C22H36N4O4
chebi:111394				2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-4-thiazolidinone		YJOZNRBAKVSPJY-UHFFFAOYSA-N	247.314	InChI=1S/C13H13NO2S/c1-8-3-9(2)5-10(4-8)11(15)6-13-14-12(16)7-17-13/h3-6H,7H2,1-2H3,(H,14,16)	C13H13NO2S	CC1=CC(=CC(=C1)C(=O)C=C2NC(=O)CS2)C				lincs	LSM-22850;	;formula	C13H13NO2S
chebi:58660				CDP-D-glucose(2-)		CGPHZDRCVSLMCF-RDKQLNKOSA-L	563.30110	Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1	cytidine 5'-[3-(D-glucopyranosyl)diphosphate]	C15H23N3O16P2	CDP-D-glucose	InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1				beilstein	8377192;	;formula	C15H23N3O16P2
chebi:104563				(5S,6R,9R)-N-(2-fluorophenyl)-5-methoxy-14-[(2-methoxy-1-oxoethyl)amino]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		C27H35FN4O6	InChI=1S/C27H35FN4O6/c1-17-13-32(27(35)30-22-9-7-6-8-21(22)28)18(2)15-38-23-12-19(29-25(33)16-36-4)10-11-20(23)26(34)31(3)14-24(17)37-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,29,33)(H,30,35)/t17-,18-,24-/m1/s1	CWZWGWHFCUYAPQ-QZTZHPFYSA-N	530.589	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)NC3=CC=CC=C3F		chebi:24995		lincs	LSM-15927;	;formula	C27H35FN4O6
chebi:109772				1-[4-bromo-5-[(4-methylphenyl)thio]-2-furanyl]-N-(1,2,4-triazol-4-yl)methanimine		363.233	C14H11BrN4OS	KYIFWUUWPAIDTB-UHFFFAOYSA-N	CC1=CC=C(C=C1)SC2=C(C=C(O2)C=NN3C=NN=C3)Br	InChI=1S/C14H11BrN4OS/c1-10-2-4-12(5-3-10)21-14-13(15)6-11(20-14)7-18-19-8-16-17-9-19/h2-9H,1H3		chebi:35683		lincs	LSM-21200;	;formula	C14H11BrN4OS
chebi:32878		chebi:2581	chebi:22320		alkene		olefin	Alkene	C2H2R2	alkenes				kegg	C01372;	;formula	C2H2R2
chebi:60361				1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosanoylsphingosine		tetracosanoyl sulfatide	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	MEAZTWJVOWHKJM-CIAPRIGGSA-N	892.31700	C48H93NO11S	N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}tetracosanamide	3'-Sulfogalactosylceramide	InChI=1S/C48H93NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h35,37,41-43,45-48,50-51,53-54H,3-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1		chebi:18318	chebi:18390		cas	151122-71-3;	;pmid	16314439	27485170;	;formula	C48H93NO11S
chebi:114789				1-(3-chlorophenyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]urea		UPPOPLUMQLTCIE-UHFFFAOYSA-N	InChI=1S/C15H16ClN3O3S/c1-19(23(2,21)22)14-8-4-7-13(10-14)18-15(20)17-12-6-3-5-11(16)9-12/h3-10H,1-2H3,(H2,17,18,20)	C15H16ClN3O3S	353.825	CN(C1=CC=CC(=C1)NC(=O)NC2=CC(=CC=C2)Cl)S(=O)(=O)C		chebi:35358		lincs	LSM-26251;	;formula	C15H16ClN3O3S
chebi:51753				Alexa Fluor 480		[Li+].[Li+].[Li+].Nc1ccc2c(-c3cc(ccc3C([O-])=O)C([O-])=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O	C21H11Li3N2O11S2	552.27200	GGTRJJRCUQAQLU-UHFFFAOYSA-K	InChI=1S/C21H14N2O11S2.3Li/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30;;;/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33);;;/q;3*+1/p-3	trilithium 2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzene-1,4-dicarboxylate				formula	C21H11Li3N2O11S2
chebi:101221				N-[(2S,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-4-oxanecarboxamide		InChI=1S/C22H36N2O6S/c1-17(21(29-4)15-23(3)22(26)19-10-12-30-13-11-19)14-24(18(2)16-25)31(27,28)20-8-6-5-7-9-20/h5-9,17-19,21,25H,10-16H2,1-4H3/t17-,18+,21-/m1/s1	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@@H](CN(C)C(=O)C2CCOCC2)OC	456.598	SLHJHGLJXJFOQY-LVCYWYKZSA-N	C22H36N2O6S		chebi:35358		lincs	LSM-12590;	;formula	C22H36N2O6S
chebi:87351				acridine red 3B(1+)		N-methyl-6-(methylamino)-3H-xanthen-3-iminium	acridine red 3B cation	AZJKFDJTOJCKAN-GHRIWEEISA-O	239.293	C15H15N2O	InChI=1S/C15H14N2O/c1-16-12-5-3-10-7-11-4-6-13(17-2)9-15(11)18-14(10)8-12/h3-9,16H,1-2H3/p+1/b17-13+	C=12C=CC(=CC1OC3=C/C(/C=CC3=C2)=[NH+]/C)NC				formula	C15H15N2O
chebi:38726				methyl 3-hydroxybut-2-enoate		methyl 3-hydroxybut-2-enoate	DHVOJYDALVUWPZ-UHFFFAOYSA-N	InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3,6H,1-2H3	COC(=O)C=C(C)O	C5H8O3	116.11522		chebi:4986		beilstein	1922453;	;formula	C5H8O3
chebi:124294				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		InChI=1S/C23H32N4O5S/c1-16-12-27(17(2)15-28)23(29)19-6-5-7-20(25-33(4,30)31)22(19)32-21(16)14-26(3)13-18-8-10-24-11-9-18/h5-11,16-17,21,25,28H,12-15H2,1-4H3/t16-,17+,21-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	XSVWXWXXBTWSOZ-FVJLSDCUSA-N	C23H32N4O5S	476.591		chebi:35358		lincs	LSM-35736;	;formula	C23H32N4O5S
chebi:89800				DG(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/0:0)		DG(38:5)	DAG(38:5)	1-Homo-gamma-linolenoyl-2-linoleoyl-sn-glycerol	642.993	(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	Diacylglycerol	Diacylglycerol(20:3/18:2)	Diglyceride	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,39,42H,3-10,15-16,20,24-38H2,1-2H3/b13-11-,14-12-,19-17-,21-18-,23-22-/t39-/m0/s1	DG(20:3/18:2)	DG(20:3n6/18:2n6)	HKNXJXKTUNWDPF-XMEICGPTSA-N	Diacylglycerol(38:5)	Diacylglycerol(20:3w6/18:2w6)	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	DG(20:3w6/18:2w6)	1-Homo-g-linolenoyl-2-linoleoyl-sn-glycerol	C41H70O5	DAG(20:3/18:2)	DAG(20:3n6/18:2n6)	DAG(20:3w6/18:2w6)	Diacylglycerol(20:3n6/18:2n6)		chebi:18035		hmdb	HMDB07480;	;pmid	20671299;	;formula	C41H70O5
chebi:101143				(2R,3R,3aS,9bS)-1-[cyclopropyl(oxo)methyl]-3-(hydroxymethyl)-7-(3-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C25H29N3O5	451.516	CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)OC)[C@H]2N1C(=O)C5CC5)CO	InChI=1S/C25H29N3O5/c1-26(2)25(32)22-19(13-29)18-12-27-20(21(18)28(22)23(30)14-7-8-14)10-9-17(24(27)31)15-5-4-6-16(11-15)33-3/h4-6,9-11,14,18-19,21-22,29H,7-8,12-13H2,1-3H3/t18-,19-,21+,22-/m1/s1	GXOJNSFKOZUWBX-KRXUUXHPSA-N				lincs	LSM-12512;	;formula	C25H29N3O5
chebi:133713				5alpha-pregnane-3beta,20alpha-diol monosulfate(1-)		5alpha-pregnane-3beta,20alpha-diol monosulfate anion		chebi:59696		
chebi:130347				N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		InChI=1S/C29H33N3O4/c1-19-10-12-22(13-11-19)24-14-25-27(30-15-24)36-26(20(2)16-32(29(25)35)21(3)18-33)17-31(4)28(34)23-8-6-5-7-9-23/h5-15,20-21,26,33H,16-18H2,1-4H3/t20-,21+,26-/m1/s1	487.591	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4)[C@@H](C)CO	C29H33N3O4	HDHDQWSYNKLKMR-YZIHRLCOSA-N				lincs	LSM-41896;	;formula	C29H33N3O4
chebi:91237				8-(4-chlorophenylthio)-cGMP.Na		8-(4-chlorophenylthio)-3',5'-cyclic GMP.Na	sodium 8-(4-chlorophenylthio)guanosine 3',5'-cyclic phosphate	REEQGIQRCDWDRA-ZBMQJGODSA-M	509.795	C16H14ClN5NaO7PS	InChI=1S/C16H15ClN5O7PS.Na/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(28-14)5-27-30(25,26)29-11;/h1-4,8,10-11,14,23H,5H2,(H,25,26)(H3,18,20,21,24);/q;+1/p-1/t8-,10-,11-,14-;/m1./s1	sodium 8-(4-chlorophenylthio)guanosine 3',5'-cyclic monophosphate	N1C(=NC2=C(N=C(N2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)[O-])SC=5C=CC(=CC5)Cl)C1=O)N.[Na+]	8-pCPT-cGMP.Na	sodium (4aR,6R,7R,7aS)-6-{2-amino-8-[(4-chlorophenyl)sulfanyl]-6-oxo-1,6-dihydro-9H-purin-9-yl}-7-hydroxy-2-oxotetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-olate				formula	C16H14ClN5NaO7PS
chebi:77359				isotridecanoic acid		11-methyldodecanoic acid	CC(C)CCCCCCCCCC(O)=O	InChI=1S/C13H26O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)	11-methyllauric acid	C13H26O2	iso-C13:0	214.34430	C13:0 iso	13:0 iso	i13:0	SIOLDWZBFABPJU-UHFFFAOYSA-N		chebi:59554	chebi:39417	chebi:62499		cas	25448-24-2;	;reaxys	1767822;	;formula	C13H26O2
chebi:5676				Heritonin		COc1cc2[C@H](C)C[C@@H]3OC(=O)C(C)=C3c2cc1C	C16H18O3	258.313	InChI=1S/C16H18O3/c1-8-6-14-15(10(3)16(17)19-14)12-5-9(2)13(18-4)7-11(8)12/h5,7-8,14H,6H2,1-4H3/t8-,14+/m1/s1	CEVWVTGBJBHAMO-CLAHSXSESA-N	Heritonin				cas	123914-48-7;	;kegg	C09936;	;knapsack	C00002995;	;formula	C16H18O3
chebi:28547		chebi:4179	chebi:21014		D-glucuronate 1-phosphate		D-Glucuronate 1-phosphate	InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-1/t1-,2-,3+,4-,6?/m0/s1	1-O-phosphono-D-glucopyranuronate	273.11136	AIQDYKMWENWVQJ-AQKNRBDQSA-M	O[C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)C([O-])=O)OP(O)(O)=O	C6H11O10P		chebi:63551	chebi:35757		kegg	C05385;	;formula	C6H11O10P
chebi:119620				N-[[(4R,5R)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide		InChI=1S/C30H38N2O5S/c1-22-19-32(23(2)21-33)38(35,36)29-16-15-26(14-13-24-9-7-8-10-24)17-27(29)37-28(22)20-31(3)30(34)18-25-11-5-4-6-12-25/h4-6,11-12,15-17,22-24,28,33H,7-10,18-21H2,1-3H3/t22-,23+,28+/m1/s1	538.700	OOYLJRYZMKTJGR-IWHLBADBSA-N	C30H38N2O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@@H](C)CO		chebi:22160		lincs	LSM-31066;	;formula	C30H38N2O5S
chebi:69719				Euphorbiaproliferin H		InChI=1S/C40H44O11/c1-22(2)29-18-19-30(49-35(44)27-14-10-8-11-15-27)39-21-46-38(7,33(29)39)37(50-36(45)28-16-12-9-13-17-28)40(51-26(6)43)20-23(3)32(47-24(4)41)31(40)34(39)48-25(5)42/h8-19,23,29-34,37H,1,20-21H2,2-7H3/t23-,29+,30+,31+,32-,33-,34+,37-,38+,39+,40+/m0/s1	700.77080	FEESWVAHLOUZGM-LDFAREHWSA-N	C40H44O11	[H][C@]12[C@@H](OC(C)=O)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(=O)c4ccccc4)C=C[C@H](C(C)=C)[C@@]13[H])[C@@H]2OC(C)=O	3beta,5alpha,15beta-tri-O-acetyl-7beta,14beta-di-O-benzoyl-14-deoxomyrsinol		chebi:36054		pmid	21928782;	;formula	C40H44O11
chebi:81318				Dopaxanthin quinone		388.32820	DVOFEZJSDVPRON-AFUNOPLTSA-N	OC(=O)[C@H](CC1=CC(=O)C(=O)C=C1)\\N=C/C=C1C[C@H](NC(=C\\1)C(O)=O)C(O)=O	C18H16N2O8	InChI=1S/C18H16N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b10-3-,19-4-/t11-,13-/m0/s1		chebi:83925		kegg	C17753;	;formula	C18H16N2O8
chebi:15503		chebi:20707	chebi:2174	chebi:12208		2,3-didehydropimeloyl-CoA		6-Carboxyhex-2-enoyl-CoA	C28H44N7O19P3S	2,3-Didehydro-pimeloyl-CoA	907.67202	JLSPXYVUFSDGNY-UYRKPTJQSA-N	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxyhex-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	[H]C(CCCC(O)=O)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C28H44N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h5,7,14-16,21-23,27,40-41H,3-4,6,8-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t16-,21-,22-,23+,27-/m1/s1		chebi:19573		um-bbd_compid	c0219;	;kegg	C06723;	;formula	C28H44N7O19P3S
chebi:107239				N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide		C22H18N4O4S3	COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=CS3)S(=O)(=O)C4=CC=CC5=NSN=C54	498.602	InChI=1S/C22H18N4O4S3/c1-30-16-7-8-18-14(11-16)10-15(22(27)23-18)12-26(13-17-4-3-9-31-17)33(28,29)20-6-2-5-19-21(20)25-32-24-19/h2-11H,12-13H2,1H3,(H,23,27)	GWKZTMUOMUDUKB-UHFFFAOYSA-N				lincs	LSM-18593;	;formula	C22H18N4O4S3
chebi:34936				Propanil		CCC(=O)Nc1ccc(Cl)c(Cl)c1	218.080	LFULEKSKNZEWOE-UHFFFAOYSA-N	DCPA	InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)	N-(3,4-Dichlorophenyl)propanamide	C9H9Cl2NO	Propanil		chebi:13248		cas	709-98-8;	;lincs	LSM-19981;	;kegg	C14229;	;formula	C9H9Cl2NO
chebi:30272				arsonium		VUEDNLCYHKSELL-UHFFFAOYSA-N	arsonium	AsH4(+)	InChI=1S/AsH4/h1H4/q+1	AsH4	[H][As+]([H])([H])[H]	78.95336	arsanium	[AsH4](+)				gmelin	322800;	;formula	AsH4
chebi:125463				2,3-dimethoxy-N-[(5R)-8-(phenylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide		InChI=1S/C23H28N2O3/c1-27-21-10-6-9-20(22(21)28-2)23(26)24-17-13-18-11-12-19(14-17)25(18)15-16-7-4-3-5-8-16/h3-10,17-19H,11-15H2,1-2H3,(H,24,26)/t17?,18-,19?/m1/s1	COC1=CC=CC(=C1OC)C(=O)NC2C[C@H]3CCC(C2)N3CC4=CC=CC=C4	C23H28N2O3	PCIWCYUKRZFCMF-JLAWEPINSA-N	380.481				lincs	LSM-36955;	;formula	C23H28N2O3
chebi:101765				LSM-13127		ZFRPCBGONKGXGW-DUELTEGESA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(28-15-8-9-16-29(28)35(32)4)27-14-7-6-11-24(27)21-42-30(22)19-34(3)43(39,40)26-13-10-12-25(17-26)41-5/h6-17,22-23,30,37H,18-21H2,1-5H3/t22-,23+,30-/m1/s1	C33H39N3O6S	605.747		chebi:46867		lincs	LSM-13127;	;formula	C33H39N3O6S
chebi:92167				2,4,6-trimethyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide		C16H16F3NO2S	ZIIUUSVHCHPIQD-UHFFFAOYSA-N	CC1=CC(=C(C(=C1)C)S(=O)(=O)NC2=CC=CC(=C2)C(F)(F)F)C	343.366	InChI=1S/C16H16F3NO2S/c1-10-7-11(2)15(12(3)8-10)23(21,22)20-14-6-4-5-13(9-14)16(17,18)19/h4-9,20H,1-3H3		chebi:35358		lincs	LSM-2196;	;formula	C16H16F3NO2S
chebi:107713				3-(2-phenyl-5-tetrazolyl)pyridine		C1=CC=C(C=C1)N2N=C(N=N2)C3=CN=CC=C3	NGSVAPVLMCRHLB-UHFFFAOYSA-N	InChI=1S/C12H9N5/c1-2-6-11(7-3-1)17-15-12(14-16-17)10-5-4-8-13-9-10/h1-9H	C12H9N5	223.234				lincs	LSM-19092;	;formula	C12H9N5
chebi:73501				Glu-Phe-Val		393.43420	L-Glu-L-Phe-L-Val	E-F-V	C19H27N3O6	L-alpha-glutamyl-L-phenylalanyl-L-valine	InChI=1S/C19H27N3O6/c1-11(2)16(19(27)28)22-18(26)14(10-12-6-4-3-5-7-12)21-17(25)13(20)8-9-15(23)24/h3-7,11,13-14,16H,8-10,20H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t13-,14-,16-/m0/s1	KXTAGESXNQEZKB-DZKIICNBSA-N	EFV	CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O		chebi:47923		formula	C19H27N3O6
chebi:94730				(2S,5S,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-1-oxo-2-[[oxo-(2-oxo-1-imidazolidinyl)methyl]amino]-2-phenylethyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		C20H23N5O6S	461.493	JTWOMNBEOCYFNV-FOCJUVANSA-N	CC1([C@@H](N2[C@@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)O)C	InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16+/m1/s1		chebi:16670		lincs	LSM-5812;	;formula	C20H23N5O6S
chebi:70099				1-[(2E,4E)-11-(3,4-methylenedioxyphenyl)-2,4-undecadienoyl]pyrrolidine		C22H29NO3	InChI=1S/C22H29NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h4,6,8,12-14,17H,1-3,5,7,9-11,15-16,18H2/b6-4+,12-8+	355.47060	O=C(\\C=C\\C=C\\CCCCCCc1ccc2OCOc2c1)N1CCCC1	HQVOLKBRDWRKFF-RZYXTZOYSA-N				pmid	21158422;	;formula	C22H29NO3
chebi:82165				Thionazin		InChI=1S/C8H13N2O3PS/c1-3-11-14(15,12-4-2)13-8-7-9-5-6-10-8/h5-7H,3-4H2,1-2H3	IRVDMKJLOCGUBJ-UHFFFAOYSA-N	248.23900	CCOP(=S)(OCC)Oc1cnccn1	C8H13N2O3PS				cas	297-97-2;	;kegg	C19036;	;formula	C8H13N2O3PS
chebi:4660				12-deoxyphorbol 20-acetate 13-(2-methylbutanoate)		InChI=1S/C27H38O7/c1-8-14(2)23(30)34-26-11-16(4)27(32)19(21(26)24(26,6)7)10-18(13-33-17(5)28)12-25(31)20(27)9-15(3)22(25)29/h9-10,14,16,19-21,31-32H,8,11-13H2,1-7H3/t14?,16-,19+,20-,21-,25-,26+,27-/m1/s1	QOSLYAARSBMQOF-NBJLYKDOSA-N	474.58642	12-Deoxy-phorbol-13-alpha-methylbutyrate-20-acetate	[H][C@@]12C=C(COC(C)=O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(=O)C(C)CC)[C@@]2([H])C1(C)C	(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl 2-methylbutanoate	C27H38O7	12-deoxy-phorbol, 20-acetate-13-(2-methylbutyrate)	Diterpenoid EF-D		chebi:47622	chebi:37532	chebi:50477		beilstein	2685829;	;kegg	C09086;	;formula	C27H38O7;	;cas	25090-73-7;	;reaxys	2685829;	;knapsack	C00003422
chebi:98171				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide		JSQZMBUYZHIIMM-CAUSLRQDSA-N	COC1=CC=C(C=C1)CN2C[C@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)NCCN4CCCC4)O	C25H39N3O5	461.595	InChI=1S/C25H39N3O5/c1-31-21-6-4-19(5-7-21)15-28-16-20(29)17-32-18-24-23(28)9-8-22(33-24)14-25(30)26-10-13-27-11-2-3-12-27/h4-7,20,22-24,29H,2-3,8-18H2,1H3,(H,26,30)/t20-,22-,23+,24-/m1/s1				lincs	LSM-9550;	;formula	C25H39N3O5
chebi:97041				(8S,9R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C23H33Cl2N5O3	498.447	FSJQCDSATLDVBC-JKSBSHDWSA-N	InChI=1S/C23H33Cl2N5O3/c1-16-11-29(17(2)14-31)23(32)5-4-8-30-19(10-26-27-30)15-33-22(16)13-28(3)12-18-6-7-20(24)21(25)9-18/h6-7,9-10,16-17,22,31H,4-5,8,11-15H2,1-3H3/t16-,17+,22-/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO		chebi:24995		lincs	LSM-8420;	;formula	C23H33Cl2N5O3
chebi:130061				(8R,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		InChI=1S/C29H32FN3O3/c1-36-23-14-12-22(13-15-23)31-29(35)32-16-4-5-17-33-26(18-32)28(27(33)19-34)21-10-8-20(9-11-21)24-6-2-3-7-25(24)30/h2-3,6-15,26-28,34H,4-5,16-19H2,1H3,(H,31,35)/t26-,27-,28-/m0/s1	COC1=CC=C(C=C1)NC(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC=CC=C5F	C29H32FN3O3	RFUZVCVZMIURGH-KCHLEUMXSA-N	489.582				lincs	LSM-41612;	;formula	C29H32FN3O3
chebi:105225				4-[3-(4-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-3-penten-2-one		378.440	LXNDLNJERAGOBV-UHFFFAOYSA-N	C23H23FN2O2	CC(=CC(=O)C)N1C(C2CCC3=C(C2=N1)C=C(C=C3)OC)C4=CC=C(C=C4)F	InChI=1S/C23H23FN2O2/c1-14(12-15(2)27)26-23(17-4-8-18(24)9-5-17)20-11-7-16-6-10-19(28-3)13-21(16)22(20)25-26/h4-6,8-10,12-13,20,23H,7,11H2,1-3H3				lincs	LSM-16588;	;formula	C23H23FN2O2
chebi:50849				monoethyl carbonate		CCOC(O)=O	carbonic acid monoethyl ester	ethyl hydrogen carbonate	InChI=1S/C3H6O3/c1-2-6-3(4)5/h2H2,1H3,(H,4,5)	etabonic acid	C3H6O3	CQDGTJPVBWZJAZ-UHFFFAOYSA-N	ethyl carbonate	90.07794		chebi:46722		beilstein	1740513;	;formula	C3H6O3
chebi:4174				beta-D-glucosyl-(1->4)-beta-D-mannose		C12H22O11	D-Glucosyl-D-mannose	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11-,12+/m1/s1	342.29648	GUBGYTABKSRVRQ-FIYDWFNZSA-N	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	beta-D-glucopyranosyl-(1->4)-beta-D-mannopyranose	4-O-beta-D-glucopyranosyl-beta-D-mannopyranose		chebi:47931		beilstein	90834;	;kegg	G01630	C02964;	;formula	C12H22O11
chebi:88967				TG(18:1(9Z)/18:1(9Z)/18:3(6Z,9Z,12Z))[iso6]		GOEUQPTVSLNGLY-SIPJYBKGSA-N	C57H100O6	Tracylglycerol(18:1/18:1/18:3)	TG(18:1n9/18:1n9/18:3n6)	Tracylglycerol(54:5)	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O	InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25-30,34,37,54H,4-15,17-18,20-24,31-33,35-36,38-53H2,1-3H3/b19-16-,28-25-,29-26-,30-27-,37-34-/t54-/m0/s1	TG(54:5)	TG(18:1w9/18:1w9/18:3w6)	1-Oleoyl-2-oleoyl-3-g-linolenoyl-glycerol	Tracylglycerol(18:1n9/18:1n9/18:3n6)	(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate	TAG(18:1n9/18:1n9/18:3n6)	TAG(18:1w9/18:1w9/18:3w6)	1-Oleoyl-2-oleoyl-3-gamma-linolenoyl-glycerol	TAG(54:5)	881.402	Triacylglycerol	Tracylglycerol(18:1w9/18:1w9/18:3w6)	TG(18:1/18:1/18:3)	TAG(18:1/18:1/18:3)	Triglyceride		chebi:17855		hmdb	HMDB10459;	;pmid	20671299;	;formula	C57H100O6
chebi:31157				(+)-abscisic aldehyde		[H]C(=O)\\C=C(C)/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C	Abscisic aldehyde	C15H20O3	248.31750	InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1	(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal	2-cis-(+)-abscisic aldehyde	RIKWDZWVHUIUAM-KICRZJJPSA-N		chebi:22144		beilstein	2506041;	;kegg	C13455;	;knapsack	C00007236;	;formula	C15H20O3
chebi:30680				ruthenocene		InChI=1S/2C5H5.Ru/c2*1-2-4-5-3-1;/h2*1-5H;	C10H10Ru	[Ru(eta(5)-C5H5)2]	BKEJVRMLCVMJLG-UHFFFAOYSA-N	231.25640	C12C3C4C5C1[Ru]23451234C5C1C2C3C45	bis(eta(5)-cyclopentadienyl)ruthenium	bis(eta(5)-cyclopentadienyl)ruthenium(II)	ruthenocene				cas	1287-13-4;	;gmelin	3469;	;formula	C10H10Ru
chebi:93186				[4-[2,5-bis(2-furanyl)-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-(3-furanyl)methanone		429.429	InChI=1S/C23H19N5O4/c29-23(16-5-12-30-15-16)27-8-6-26(7-9-27)22-14-17(19-3-1-10-31-19)24-21-13-18(25-28(21)22)20-4-2-11-32-20/h1-5,10-15H,6-9H2	C1CN(CCN1C2=CC(=NC3=CC(=NN32)C4=CC=CO4)C5=CC=CO5)C(=O)C6=COC=C6	C23H19N5O4	LCQSVUGAWZQKGZ-UHFFFAOYSA-N				lincs	LSM-3510;	;formula	C23H19N5O4
chebi:64797				alpha-muurolene		204.35110	alpha-muurolene	Muurolene	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m0/s1	(1S,4aS,8aR)-1-isopropyl-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene	QMAYBMKBYCGXDH-ZNMIVQPWSA-N	[H][C@@]12C=C(C)CC[C@]1([H])C(C)=CC[C@H]2C(C)C	C15H24	(1S,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene				cas	10208-80-7;	;metacyc	CPD-8798;	;pmid	19400802	20889795;	;formula	C15H24;	;reaxys	2042841
chebi:81321				1-O-Feruloyl-beta-D-glucose		356.32460	C16H20O9	1-Feruloyl-D-glucose	COc1cc(\\C=C\\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1	JWRQVQWBNRGGPK-PMQCXRHVSA-N				kegg	C17759;	;formula	C16H20O9
chebi:100912				2-[(2S,3R,6R)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide		391.462	YJKUDHPPBXQQCK-LZLYRXPVSA-N	InChI=1S/C20H29N3O5/c1-23(2)12-20(26)22-16-9-8-15(28-18(16)13-24)10-19(25)21-11-14-6-4-5-7-17(14)27-3/h4-9,15-16,18,24H,10-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,18+/m0/s1	CN(C)CC(=O)N[C@@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NCC2=CC=CC=C2OC	C20H29N3O5		chebi:22475		lincs	LSM-12286;	;formula	C20H29N3O5
chebi:7889				Paeoniflorin		480.463	YKRGDOXKVOZESV-WRJNSLSBSA-N	Paeoniflorin	InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1	C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@]21O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C23H28O11				cas	23180-57-6;	;kegg	C09959;	;knapsack	C00003011;	;formula	C23H28O11
chebi:92473				1-(10H-phenothiazin-2-yl)ethanone		C14H11NOS	241.310	JWGBOHJGWOPYCL-UHFFFAOYSA-N	InChI=1S/C14H11NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-8,15H,1H3	CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2				lincs	LSM-2590;	;formula	C14H11NOS
chebi:46444				N-[(1S)-3-\{[(benzyloxy)amino]sulfonyl\}-1-(2-phenylethyl)propyl]-N-[(4-methylpiperazin-1-yl)carbonyl]-L-phenylalaninamide		3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE	PPIYQXGSPPWVLJ-CONSDPRKSA-N	[H]N(OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H])S(=O)(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	N-[(1S)-3-[(benzyloxy)sulfamoyl]-1-(2-phenylethyl)propyl]-Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-L-phenylalaninamide	621.79122	InChI=1S/C33H43N5O5S/c1-37-20-22-38(23-21-37)33(40)35-31(25-28-13-7-3-8-14-28)32(39)34-30(18-17-27-11-5-2-6-12-27)19-24-44(41,42)36-43-26-29-15-9-4-10-16-29/h2-16,30-31,36H,17-26H2,1H3,(H,34,39)(H,35,40)/t30-,31-/m0/s1	C33H43N5O5S		chebi:35358		pdbechem	VS4;	;formula	C33H43N5O5S
chebi:97012				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		InChI=1S/C23H35N5O5S/c1-17-7-9-21(10-8-17)34(31,32)26(4)14-22-18(2)12-28(19(3)15-29)23(30)6-5-11-27-13-20(16-33-22)24-25-27/h7-10,13,18-19,22,29H,5-6,11-12,14-16H2,1-4H3/t18-,19+,22+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)N=N2)[C@@H](C)CO	C23H35N5O5S	493.621	DGDOMSZWPVXBGZ-DXIQSLLYSA-N		chebi:24995		lincs	LSM-8391;	;formula	C23H35N5O5S
chebi:118260				N-[2-[(2S,5R,6S)-5-[[cyclobutyl(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide		362.424	C18H26N4O4	C1CC(C1)C(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)C3=NC=CN=C3	InChI=1S/C18H26N4O4/c23-11-16-14(22-17(24)12-2-1-3-12)5-4-13(26-16)6-7-21-18(25)15-10-19-8-9-20-15/h8-10,12-14,16,23H,1-7,11H2,(H,21,25)(H,22,24)/t13-,14+,16+/m0/s1	DHOFHCIZNIPSHR-SQWLQELKSA-N				lincs	LSM-29709;	;formula	C18H26N4O4
chebi:68486				3-indole carboxylic acid glucuronide		1-O-(1H-indol-3-ylcarbonyl)-beta-D-glucopyranuronic acid	O[C@H]1[C@@H](OC([C@@H](O)[C@@H]1O)C(O)=O)OC(=O)c1c[nH]c2ccccc12	InChI=1S/C15H15NO8/c17-9-10(18)12(13(20)21)23-15(11(9)19)24-14(22)7-5-16-8-4-2-1-3-6(7)8/h1-5,9-12,15-19H,(H,20,21)/t9-,10-,11+,12?,15-/m0/s1	BDNWJTRKUBXAGH-DOVARBIBSA-N	C15H15NO8	337.28150		chebi:24302		hmdb	HMDB13189;	;pmid	22770225;	;formula	C15H15NO8
chebi:57409				15(S)-HETE(1-)		(5Z,8Z,11Z,13E,15S)-15-hydroxyeicosa-5,8,11,13-tetraenoate	InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1	(5Z,8Z,11Z,13E,15S)-15-hydroxy-5,8,11,13-eicosatetraenoate	C20H31O3	319.45830	CCCCC[C@H](O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O	(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate	JSFATNQSLKRBCI-VAEKSGALSA-M	15(S)-hydroxyeicosatetraenoate	(5Z,8Z,11Z,13E,15S)-hydroxyeicosatetraenoate	(15S)-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoate	(15S)-hydroxyeicosa-(5Z,8Z,11Z,13E)-tetraenoate		chebi:76567	chebi:59835	chebi:57560		formula	C20H31O3
chebi:50142				methacholine chloride		Provocholine	C8H18ClNO2	C8H18NO2.Cl	methacholine chloride	JHPHVAVFUYTVCL-UHFFFAOYSA-M	InChI=1S/C8H18NO2.ClH/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1	2-acetyloxy-N,N,N-trimethylpropan-1-aminium chloride	[Cl-].CC(C[N+](C)(C)C)OC(C)=O	195.68676				kegg	D04970;	;formula	C8H18NO2.Cl	C8H18ClNO2
chebi:29672				resorcinol monoacetate		m-acetoxyphenol	1,3-benzenediol, monoacetate	3-hydroxyphenyl acetate	C8H8O3	Euresol	acetylresorcinol	1,3-benzenediol monoacetate	152.14730	3-acetoxyphenol	ZZPKZRHERLGEKA-UHFFFAOYSA-N	CC(=O)Oc1cccc(O)c1	m-hydroxyphenyl acetate	InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3	Remonol		chebi:47622		lincs	LSM-3915;	;kegg	D02393	C12064;	;formula	C8H8O3;	;cas	102-29-4;	;pmid	20383916	856612	21013033	4705689	5655591	14397848	3219416;	;reaxys	1865490
chebi:44840				(2R,4S)-2-[(1R)-1-\{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino\}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid		InChI=1S/C14H19N5O5S2/c1-14(2)9(12(22)23)18-11(26-14)6(4-20)16-10(21)8(19-24-3)7-5-25-13(15)17-7/h4-6,9,11,18H,1-3H3,(H2,15,17)(H,16,21)(H,22,23)/b19-8-/t6-,9+,11-/m1/s1	2-{1-[2-(2-AMINO-THIAZOL-4-YL)-2-METHOXYIMINO-ACETYLAMINO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID	[H]OC(=O)[C@]1([H])N([H])[C@]([H])(SC1(C([H])([H])[H])C([H])([H])[H])[C@]([H])(N([H])C(=O)C(=N/OC([H])([H])[H])\\c1nc(sc1[H])N([H])[H])C([H])=O	YVNKGXXVZIQNIV-RKMXGKDGSA-N	(2R,4S)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid	401.46336	C14H19N5O5S2		chebi:48875		pdbechem	PCN;	;formula	C14H19N5O5S2
chebi:47257				4-bromoanisole		QJPJQTDYNZXKQF-UHFFFAOYSA-N	p-anisyl bromide	187.03400	COc1ccc(Br)cc1	1-bromo-4-methoxybenzene	p-bromophenyl methyl ether	4-methoxyphenyl bromide	anisyl bromide	p-methoxyphenyl bromide	C7H7BrO	InChI=1S/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3	4-bromophenyl methyl ether	p-bromoanisole		chebi:25235		wikipedia	Bromoanisole;	;formula	C7H7BrO;	;cas	104-92-7;	;patent	US2012010298;	;pmid	17098391;	;reaxys	1237590
chebi:107588				N-[4-(cyanomethyl)phenyl]-4-cyclohexylbenzenesulfonamide		C20H22N2O2S	C1CCC(CC1)C2=CC=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)CC#N	IYKDDQDAIJXAKD-UHFFFAOYSA-N	354.468	InChI=1S/C20H22N2O2S/c21-15-14-16-6-10-19(11-7-16)22-25(23,24)20-12-8-18(9-13-20)17-4-2-1-3-5-17/h6-13,17,22H,1-5,14H2		chebi:35358		lincs	LSM-18944;	;formula	C20H22N2O2S
chebi:3149				Bonafousine		HLAQOSKRDJCTPZ-BCVSJKHFSA-N	564.718	InChI=1S/C35H40N4O3/c1-3-20-16-19-17-35(34(41)42-2)32-24(13-15-38(18-19)33(20)35)22-8-11-28(40)29(30(22)37-32)27-10-9-25-31-23(12-14-36-25)21-6-4-5-7-26(21)39(27)31/h4-8,11,19-20,25,27,33,36-37,40H,3,9-10,12-18H2,1-2H3/t19-,20-,25+,27+,33-,35+/m0/s1	CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5c([C@H]6CC[C@H]7NCCc8c7n6c6ccccc86)c(O)ccc45)[C@](C2)([C@H]13)C(=O)OC	Bonafousine	C35H40N4O3				cas	60820-65-7;	;kegg	C09050;	;knapsack	C00025777;	;formula	C35H40N4O3
chebi:94171				4-[(4-methylphenyl)thio]-3-nitro-1-benzopyran-2-one		InChI=1S/C16H11NO4S/c1-10-6-8-11(9-7-10)22-15-12-4-2-3-5-13(12)21-16(18)14(15)17(19)20/h2-9H,1H3	C16H11NO4S	313.330	CC1=CC=C(C=C1)SC2=C(C(=O)OC3=CC=CC=C32)[N+](=O)[O-]	AYTFWRLTLWWBCW-UHFFFAOYSA-N				lincs	LSM-4791;	;formula	C16H11NO4S
chebi:110024				3-[(2S,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide		580.697	InChI=1S/C30H36N4O6S/c1-20-17-34(21(2)19-35)30(37)26-15-24(22-10-9-11-23(14-22)29(36)32(3)4)16-31-28(26)40-27(20)18-33(5)41(38,39)25-12-7-6-8-13-25/h6-16,20-21,27,35H,17-19H2,1-5H3/t20-,21+,27-/m1/s1	C30H36N4O6S	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO	GYMQUQFWPBAZQS-PBDKAQRYSA-N				lincs	LSM-21451;	;formula	C30H36N4O6S
chebi:89320				DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/0:0)		DG(22:5w3/18:1w9)	Diacylglycerol	Diglyceride	Diacylglycerol(22:5/18:1)	669.030	GECUAKBGRVJUJU-GRVHNFGUSA-N	DAG(40:6)	(2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate	InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,25,27,41,44H,3-4,6,8-10,12,14-16,20,24,26,28-40H2,1-2H3/b7-5-,13-11-,19-17-,22-21-,23-18-,27-25-/t41-/m0/s1	O(C[C@](CO)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])C(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	1-Docosapentaenoyl-2-oleoyl-sn-glycerol	Diacylglycerol(40:6)	DG(22:5n3/18:1n9)	Diacylglycerol(22:5n3/18:1n9)	DAG(22:5w3/18:1w9)	C43H72O5	DAG(22:5/18:1)	DG(22:5/18:1)	DG(40:6)	Diacylglycerol(22:5w3/18:1w9)	DAG(22:5n3/18:1n9)		chebi:18035		hmdb	HMDB07740;	;pmid	20671299;	;formula	C43H72O5
chebi:36116				3H-isochromene		C1OC=c2ccccc2=C1	InChI=1S/C9H8O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-5,7H,6H2	PRZZTRULFLCGBS-UHFFFAOYSA-N	132.15922	C9H8O	3H-isochromene		chebi:36117		formula	C9H8O
chebi:66800				8-(2-Pyrrolidinone-5-yl)-(-)-epicatechin		ZGIKMQJUZZSYOY-PHSFOTSCSA-N	373.35670	InChI=1S/C19H19NO7/c21-11-3-1-8(5-13(11)23)18-15(25)6-9-12(22)7-14(24)17(19(9)27-18)10-2-4-16(26)20-10/h1,3,5,7,10,15,18,21-25H,2,4,6H2,(H,20,26)/t10?,15-,18-/m1/s1	C19H19NO7	O[C@@H]1Cc2c(O)cc(O)c(C3CCC(=O)N3)c2O[C@@H]1c1ccc(O)c(O)c1				pmid	19336935;	;formula	C19H19NO7
chebi:100379				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C19H26N2O6S	YSCGDHRCRJHNHR-ZSFPCNDZSA-N	InChI=1S/C19H26N2O6S/c1-28(24,25)21-12-4-5-16-14(6-12)15-7-13(26-17(10-22)19(15)27-16)8-18(23)20-9-11-2-3-11/h4-6,11,13,15,17,19,21-22H,2-3,7-10H2,1H3,(H,20,23)/t13-,15+,17-,19-/m1/s1	410.486	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4CC4		chebi:35358		lincs	LSM-11754;	;formula	C19H26N2O6S
chebi:66226				thiomarinol G		C30H44N2O8S2	624.80900	InChI=1S/C30H44N2O8S2/c1-19(14-22-16-24(34)30(38,18-40-22)12-9-10-20(2)21(3)33)15-26(36)39-13-8-6-4-5-7-11-25(35)32-27-28-23(17-41-42-28)31-29(27)37/h9-10,15,17,20-22,24,33-34,38H,4-8,11-14,16,18H2,1-3H3,(H,31,37)(H,32,35)/b10-9+,19-15+	1,5-anhydro-2-deoxy-4-C-[(2E)-5-hydroxy-4-methylhex-2-en-1-yl]-1-[(2E)-2-methyl-4-oxo-4-({8-oxo-8-[(5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)amino]octyl}oxy)but-2-en-1-yl]pentitol	CC(O)C(C)\\C=C\\CC1(O)COC(C\\C(C)=C\\C(=O)OCCCCCCCC(=O)Nc2c3sscc3[nH]c2=O)CC1O	FCMYPMGTCIMUMZ-DJKNXTBSSA-N		chebi:24995	chebi:51702	chebi:37407		pmid	9207918;	;formula	C30H44N2O8S2;	;reaxys	26266354
chebi:111871				N-[(4S,7R,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		XITJMNWLTPOVPR-DGGJZMOXSA-N	495.572	InChI=1S/C26H33N5O5/c1-16-13-31(25(33)18-5-6-18)17(2)15-36-22-8-7-19(29-24(32)21-12-27-9-10-28-21)11-20(22)26(34)30(3)14-23(16)35-4/h7-12,16-18,23H,5-6,13-15H2,1-4H3,(H,29,32)/t16-,17+,23+/m1/s1	C26H33N5O5	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4		chebi:24995		lincs	LSM-23284;	;formula	C26H33N5O5
chebi:28131		chebi:22096	chebi:9808		UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine		CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O	TZSJGZGYQDNRRX-VCEDRBFZSA-N	UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine	uridine 5'-{3-[2-acetamido-2-deoxy-3-O-(3-hydroxytetradecanoyl)-beta-D-glucopyranosyl] dihydrogen diphosphate}	833.70886	InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/t19?,20-,21-,24-,25-,26-,27-,28-,29-,30+/m1/s1	UDP-3-O-(beta-hydroxymyristoyl)-N-acetylglucosamine	C31H53N3O19P2		chebi:35262		pdbechem	U20;	;knapsack	C00019357;	;formula	C31H53N3O19P2
chebi:47056				N-\{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl\}-N-[(2,4-dichlorophenyl)carbonyl]-L-phenylalanine		C29H21Cl2NO4S	N-{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl}-N-[(2,4-dichlorophenyl)carbonyl]-L-phenylalanine	550.45278	(2S)-2-[(5-BENZOFURAN-2-YL-THIOPHEN-2-YLMETHYL)-(2,4-DICHLORO-BENZOYL)-AMINO]-3-PHENYL-PROPIONIC ACID				pdbechem	154;	;formula	C29H21Cl2NO4S
chebi:30336				phosphoryl trichloride		Phosphoroxidchlorid	phosphorus oxychloride	ClP(Cl)(Cl)=O	InChI=1S/Cl3OP/c1-5(2,3)4	XHXFXVLFKHQFAL-UHFFFAOYSA-N	phosphorus(V) trichloride oxide	[PCl3O]	Cl3OP	153.33126	phosphorus trichloride oxide	phosphoryl chloride	phosphoryl trichloride	trichlorure de phosphoryle	Phosphorylchlorid	phosphoric trichloride	trichloridooxidophosphorus	POCl3	Phosphoroxychlorid	Phosphortrichloridoxid				cas	10025-87-3;	;gmelin	2272;	;molbase	472;	;formula	Cl3OP
chebi:96570				3-(3-fluorophenyl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C23H33FN6O4	476.545	InChI=1S/C23H33FN6O4/c1-16-11-30(17(2)14-31)22(32)8-5-9-29-12-20(26-27-29)15-34-21(16)13-28(3)23(33)25-19-7-4-6-18(24)10-19/h4,6-7,10,12,16-17,21,31H,5,8-9,11,13-15H2,1-3H3,(H,25,33)/t16-,17-,21+/m1/s1	VTXUSJLMEZRIOV-LZJOCLMNSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)F)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-7949;	;formula	C23H33FN6O4
chebi:91205				(2E)-3-[4-(\{1,3-dihydroxy-1-[3-methoxy-4-(sulfooxy)phenyl]propan-2-yl\}oxy)-3-methoxyphenyl]prop-2-enoic acid		470.449	C20H22O11S	KDEUQTJCZQGNJS-XBXARRHUSA-N	(2E)-3-[4-({1,3-dihydroxy-1-[3-methoxy-4-(sulfooxy)phenyl]propan-2-yl}oxy)-3-methoxyphenyl]prop-2-enoic acid	C=1C(=C(C=CC1/C=C/C(O)=O)OC(CO)C(O)C=2C=C(C(=CC2)OS(O)(=O)=O)OC)OC	InChI=1S/C20H22O11S/c1-28-16-9-12(4-8-19(22)23)3-6-14(16)30-18(11-21)20(24)13-5-7-15(17(10-13)29-2)31-32(25,26)27/h3-10,18,20-21,24H,11H2,1-2H3,(H,22,23)(H,25,26,27)/b8-4+	G(8-O-4)FA Sulfate		chebi:61407	chebi:15734	chebi:37919	chebi:35681	chebi:25235		formula	C20H22O11S
chebi:88359				5(S)-HETrE		(5S,6E,8Z,11Z)-5-hydroxyicosatrienoic acid	322.483	(5S,6E,8Z,11Z)-5-hydroxyicosa-6,8,11-trienoic acid	C20H34O3	5S-HETrE	C(CCC(O)=O)[C@@H](/C=C/C=C\\C/C=C\\CCCCCCCC)O	5S-hydroxy-6E,8Z,11Z-eicosatrienoic acid	LSADDRSUZRRBAN-FDSUASFTSA-N	(5S,6E,8Z,11Z)-5-hydroxyeicosatrienoic acid	InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+/t19-/m1/s1		chebi:72856		lipid_maps_instance	LMFA03050005;	;pmid	24056189;	;formula	C20H34O3;	;reaxys	14529493
chebi:31083				2-Hydroxy-beta-keto-L-tyrosyl-[pcp]		2-Hydroxy-beta-keto-L-tyrosyl-[pcp]	N[C@H](C(=O)S[*])C(=O)c1ccc(O)cc1O	C9H8NO4SR				kegg	C12467;	;formula	C9H8NO4SR
chebi:74316				(14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-CoA(4-)		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-keto-(14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA(4-)	(14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-coenzyme A(4-)	3-oxo-(14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA(4-)	(14Z,17Z,20Z,23Z,26Z,29Z)-3-ketodotriacontahexaenoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriconta-14,17,20,23,26,29-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	C53H80N7O18P3S	AZGXVSZAGKTMIU-RRVBCPTNSA-J	3-oxo-(14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA	3-oxo-all-cis-(omega-3)-dotriacontahexaenoyl-CoA(4-)	(14Z,17Z,20Z,23Z,26Z,29Z)-3-ketodotriacontahexaenoyl-coenzyme A(4-)	1228.22500	3-oxo-C32:6(omega-3)-CoA(4-)	InChI=1S/C53H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,39-40,42,46-48,52,64-65H,4,7,10,13,16,19,22-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t42-,46-,47-,48+,52-/m1/s1		chebi:84948	chebi:57347		formula	C53H80N7O18P3S
chebi:31921				Novclobiocin 104		InChI=1S/C29H32ClNO10/c1-13(2)6-7-14-12-15(8-10-17(14)32)26(36)31-20-21(33)16-9-11-18(19(30)24(16)40-27(20)37)39-28-23(35)22(34)25(38-5)29(3,4)41-28/h6,8-12,22-23,25,28,32-35H,7H2,1-5H3,(H,31,36)/t22-,23+,25+,28+/m0/s1	C29H32ClNO10	FLWNVTUDIWPFJL-ZJTSJXPUSA-N	CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C	Novclobiocin 104	590.019				kegg	C12473;	;formula	C29H32ClNO10
chebi:5166				Frangulanine		ULQXKOIGVXLOOC-RJJCKBEYSA-N	Frangulanine	InChI=1S/C28H44N4O4/c1-9-19(6)24(32(7)8)28(35)31-23-25(18(4)5)36-21-12-10-20(11-13-21)14-15-29-26(33)22(16-17(2)3)30-27(23)34/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,33)(H,30,34)(H,31,35)/b15-14-/t19-,22-,23-,24-,25-/m0/s1	CC[C@H](C)[C@H](N(C)C)C(=O)N[C@H]1[C@@H](Oc2ccc(cc2)\\C=C/NC(=O)[C@H](CC(C)C)NC1=O)C(C)C	500.674	C28H44N4O4		chebi:23449		cas	25350-22-5;	;kegg	C10003;	;knapsack	C00001998;	;formula	C28H44N4O4
chebi:23955				erythronolide		erythronolides		chebi:25106		formula	
chebi:110622				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide		553.694	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C	OWRIETMUXQHNFA-DNVFCKCGSA-N	InChI=1S/C25H35N3O7S2/c1-17-9-7-8-10-24(17)37(32,33)26-20-11-12-21-22(13-20)35-16-19(3)28(36(6,30)31)14-18(2)23(34-5)15-27(4)25(21)29/h7-13,18-19,23,26H,14-16H2,1-6H3/t18-,19-,23-/m1/s1	C25H35N3O7S2		chebi:24995		lincs	LSM-22067;	;formula	C25H35N3O7S2
chebi:83240				1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol)		1,2-Dibutyryl-sn-glycero-3-phosphoinositol	InChI=1S/C17H31O13P/c1-3-5-10(18)27-7-9(29-11(19)6-4-2)8-28-31(25,26)30-17-15(23)13(21)12(20)14(22)16(17)24/h9,12-17,20-24H,3-8H2,1-2H3,(H,25,26)/t9-,12-,13-,14+,15-,16-,17-/m1/s1	(2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propane-1,2-diyl dibutanoate	474.39400	PI(4:0/4:0)	C17H31O13P	SFURGELIJOUFHC-XXEWDYRMSA-N	di-C4-PI	1,2-dibutanoyl-sn-glycero-3-phospho-(1'D-myo-inositol)	CCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC		chebi:50477	chebi:16749		cas	148504-92-1;	;reaxys	10618315;	;formula	C17H31O13P
chebi:58593				dCDP(3-)		Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1	dCDP	InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1	C9H12N3O10P2	384.15480	2'-deoxycytosine 5'-diphosphate	FTDHDKPUHBLBTL-SHYZEUOFSA-K				beilstein	11523255;	;formula	C9H12N3O10P2
chebi:99999				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		InChI=1S/C25H30N4O4S/c1-15-12-26-16(2)14-33-20-11-17(9-10-18(20)25(31)29(3)13-21(15)32-4)27-23(30)24-28-19-7-5-6-8-22(19)34-24/h5-11,15-16,21,26H,12-14H2,1-4H3,(H,27,30)/t15-,16-,21+/m0/s1	HNVRJEXAKGMODG-CKJXQJPGSA-N	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C	482.597	C25H30N4O4S		chebi:24995		lincs	LSM-11378;	;formula	C25H30N4O4S
chebi:125871				N-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide		C23H34N2O5S	CCC(=O)N(C)C[C@@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CCCC3)[C@@H](C)CO)C	450.593	NEJRRDNCCIILSE-XGHQBKJUSA-N	InChI=1S/C23H34N2O5S/c1-5-23(27)24(4)14-21-16(2)13-25(17(3)15-26)31(28,29)22-11-10-19(12-20(22)30-21)18-8-6-7-9-18/h8,10-12,16-17,21,26H,5-7,9,13-15H2,1-4H3/t16-,17-,21+/m0/s1		chebi:35618		lincs	LSM-37438;	;formula	C23H34N2O5S
chebi:69149				pouoside A		[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\\C(C)=C\\C[C@@H](OC(C)=O)\\C=C(/C)[C@H](C[C@@H]2C(C)=CCC(=O)C2(C)C)OC(C)=O)C1(C)C	778.96560	HDAMPIMBBJKMGO-WKUGDXTFSA-N	C42H66O13	InChI=1S/C42H66O13/c1-23(12-15-29(51-26(4)44)20-25(3)31(52-27(5)45)21-30-24(2)14-17-34(47)40(30,7)8)13-16-33-41(9,10)35(18-19-42(33,11)55-28(6)46)54-39-38(50)37(49)36(48)32(22-43)53-39/h12,14,20,29-33,35-39,43,48-50H,13,15-19,21-22H2,1-11H3/b23-12+,25-20+/t29-,30-,31+,32-,33+,35+,36+,37+,38-,39+,42+/m1/s1				chemspider	10255890;	;pmid	22148280;	;formula	C42H66O13
chebi:113995				LSM-25427		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@H](C)CO	585.664	C30H33F2N3O5S	InChI=1S/C30H33F2N3O5S/c1-20-17-35(21(2)19-36)41(38,39)29-14-11-23(10-9-22-7-5-4-6-8-22)15-27(29)40-28(20)18-34(3)30(37)33-26-16-24(31)12-13-25(26)32/h4-16,20-21,28,36H,17-19H2,1-3H3,(H,33,37)/t20-,21-,28+/m1/s1	RSLDQNPUEWIABH-CJYOKPGZSA-N				lincs	LSM-25427;	;formula	C30H33F2N3O5S
chebi:27829		chebi:7538	chebi:21920		alpha-NeuGc-(2->8)-alpha-NeuGc-(2->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer		C53H90N3O31R	NeuGc-alpha2->8NeuGc2->3Gal-beta1->4Glc-beta1->1'Cer	NeuGc-alpha2->8NeuGc2->3LacCer		chebi:36544		kegg	C06297;	;formula	C53H90N3O31R
chebi:90899				violaceinic acid		OC=1NC=2C(C1C=3C=C(NC3C(=O)O)C=4C=5C(NC4)=CC=C(O)C5)=CC=CC2	AVEFAUDTSHGJQO-UHFFFAOYSA-N	3-(2-hydroxy-1H-indol-3-yl)-5-(5-hydroxy-1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid	C21H15N3O4	InChI=1S/C21H15N3O4/c25-10-5-6-15-12(7-10)14(9-22-15)17-8-13(19(23-17)21(27)28)18-11-3-1-2-4-16(11)24-20(18)26/h1-9,22-26H,(H,27,28)	373.362		chebi:26454	chebi:25384		pmid	21779844	17925955;	;formula	C21H15N3O4;	;metacyc	CPD-14324
chebi:111949				N-[(4S,7R,8S)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		535.676	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4	InChI=1S/C31H41N3O5/c1-21-18-34(30(36)24-13-9-6-10-14-24)22(2)20-39-27-16-15-25(32-29(35)23-11-7-5-8-12-23)17-26(27)31(37)33(3)19-28(21)38-4/h6,9-10,13-17,21-23,28H,5,7-8,11-12,18-20H2,1-4H3,(H,32,35)/t21-,22+,28-/m1/s1	C31H41N3O5	PQUKNIWUQFCXJV-RZIGYZOXSA-N		chebi:24995		lincs	LSM-23362;	;formula	C31H41N3O5
chebi:98903				2-[(1R,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		C21H31N3O6	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCCOC	421.488	InChI=1S/C21H31N3O6/c1-24(2)11-20(27)23-13-4-5-17-15(8-13)16-9-14(10-19(26)22-6-7-28-3)29-18(12-25)21(16)30-17/h4-5,8,14,16,18,21,25H,6-7,9-12H2,1-3H3,(H,22,26)(H,23,27)/t14-,16+,18-,21-/m1/s1	ZSBYESKXZOGBOW-HRWHDRTOSA-N		chebi:22475		lincs	LSM-10282;	;formula	C21H31N3O6
chebi:113024				3-(4,7-dimethyl-1-quinolin-1-iumyl)-1-propanesulfonic acid		InChI=1S/C14H17NO3S/c1-11-4-5-13-12(2)6-8-15(14(13)10-11)7-3-9-19(16,17)18/h4-6,8,10H,3,7,9H2,1-2H3/p+1	C14H18NO3S	KXQUCGNMIIJFLD-UHFFFAOYSA-O	CC1=CC2=[N+](C=CC(=C2C=C1)C)CCCS(=O)(=O)O	280.364				lincs	LSM-24434;	;formula	C14H18NO3S
chebi:124452				N-[(2S,3R)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		UVTNCBQHXJQZIN-GVNDJSPXSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@H](C)CO	InChI=1S/C32H36N4O7/c1-20-16-36(21(2)18-37)31(39)25-14-23(33-30(38)13-22-7-5-4-6-8-22)9-11-26(25)43-29(20)17-35(3)32(40)34-24-10-12-27-28(15-24)42-19-41-27/h4-12,14-15,20-21,29,37H,13,16-19H2,1-3H3,(H,33,38)(H,34,40)/t20-,21-,29-/m1/s1	588.652	C32H36N4O7		chebi:22160		lincs	LSM-35894;	;formula	C32H36N4O7
chebi:50648		chebi:63793		9-cis-retinoic acid		alitretinoine	(9cis)-retinoic acid	C20H28O2	InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+	Panretin	9(Z)-Retinoic acid	Alitretinoin	(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid	(7E,9Z,11E,13E)-retinoic acid	9-cis-Tretinoin	CC(\\C=C\\C1=C(C)CCCC1(C)C)=C\\C=C\\C(C)=C\\C(O)=O	SHGAZHPCJJPHSC-ZVCIMWCZSA-N	alitretinoina	300.43512	alitretinoinum		chebi:26536		wikipedia	Alitretinoin;	;kegg	C15493	D02815;	;hmdb	HMDB02369;	;formula	C20H28O2;	;lipid_maps_instance	LMPR01090022;	;cas	5300-03-8;	;drugbank	DB00523;	;pmid	12882648	19678713	11978340	12611604	16144296	15519497	18404486	18400206	10684759	15292987	15217968	17019405	7670094;	;reaxys	2057222
chebi:77908				GM 193663		C29H42O7	502.63960	CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@H]2C[C@@H]4OC(C)(C)O[C@@H]4[C@@H](C)O2)[C@]13C(O)=O	GM193663A	GM193663	InChI=1S/C29H42O7/c1-15(2)21-9-18-11-27(13-30)20-8-7-16(3)19(20)12-28(18,29(21,27)25(31)32)14-33-23-10-22-24(17(4)34-23)36-26(5,6)35-22/h9,13,15-20,22-24H,7-8,10-12,14H2,1-6H3,(H,31,32)/t16-,17-,18-,19-,20-,22+,23-,24-,27+,28+,29+/m1/s1	YIJXUKFDZCRZIC-MYOGCEHNSA-N	(1S,3aR,4S,4aR,7R,7aR,8aS)-8a-{[(2,6-dideoxy-3,4-O-isopropylidene-beta-D-ribo-hexopyranosyl)oxy]methyl}-4-formyl-3-isopropyl-7-methyl-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylic acid				cas	178970-36-0;	;pmid	10770763	9737960	9797217	11083645	10858347	9756779;	;formula	C29H42O7
chebi:41425				(7R)-7-(4-carboxybutanamido)cephalosporanic acid		InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/t11-,14-/m1/s1	Gl-7-Aca	Glutaryl-7-aminocephalosporanic acid	C15H18N2O8S	7BETA-(4CARBOXYBUTANAMIDO) CEPHALOSPORANIC ACID	(6R,7R)-3-[(acetyloxy)methyl]-7-(4-carboxybutanamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(O)=O)C(O)=O	Glutaryl-7-aca	7-Glutarylaminocephalosporanate	386.37810	IXUSDMGLUJZNFO-BXUZGUMPSA-N	(7R)-7-(4-Carboxybutanamido)cephalosporanate		chebi:23066		cas	27920-90-7;	;beilstein	1183847;	;pdbechem	CEN;	;kegg	C15666;	;formula	C15H18N2O8S
chebi:105251				N'-[2-[[1-(4-methylphenyl)-4-pyrazolo[3,4-d]pyrimidinyl]thio]-1-oxoethyl]-2-furancarbohydrazide		TZBHHSXBNOPBFP-UHFFFAOYSA-N	C19H16N6O3S	CC1=CC=C(C=C1)N2C3=C(C=N2)C(=NC=N3)SCC(=O)NNC(=O)C4=CC=CO4	408.436	InChI=1S/C19H16N6O3S/c1-12-4-6-13(7-5-12)25-17-14(9-22-25)19(21-11-20-17)29-10-16(26)23-24-18(27)15-3-2-8-28-15/h2-9,11H,10H2,1H3,(H,23,26)(H,24,27)				lincs	LSM-16614;	;formula	C19H16N6O3S
chebi:79299				(3R)-3,22-dihydroxytricosanoic acid		386.60890	InChI=1S/C23H46O4/c24-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-22(25)21-23(26)27/h22,24-25H,1-21H2,(H,26,27)/t22-/m1/s1	UEDFAQDOEGWTRL-JOCHJYFZSA-N	C23H46O4	OCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O		chebi:27283	chebi:61355	chebi:10615	chebi:35972		formula	C23H46O4
chebi:66346				vaccihein A		COC(=O)Cc1c(O)cc(O)cc1OC(=O)c1cc(OC)c(O)c(OC)c1	C18H18O9	378.33010	methyl 2-(3,5-dimethoxy-4-hydroxybenzoyloxy)-4,6-dihydroxyphenyl acetate	InChI=1S/C18H18O9/c1-24-14-4-9(5-15(25-2)17(14)22)18(23)27-13-7-10(19)6-12(20)11(13)8-16(21)26-3/h4-7,19-20,22H,8H2,1-3H3	3,5-dihydroxy-2-(2-methoxy-2-oxoethyl)phenyl 4-hydroxy-3,5-dimethoxybenzoate	HTYXVCATPMWMSN-UHFFFAOYSA-N		chebi:36054	chebi:25248	chebi:51681		reaxys	9293144;	;formula	C18H18O9;	;pmid	12372879
chebi:67942				1-oxo-3beta-hydroxyolean-18-ene		C30H48O2	CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC(=O)[C@]43C)C2=C1	3beta-hydroxyolean-18-en-1-one	440.70090	InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-28(6)19(20(27)18-25)9-10-22-29(28,7)12-11-21-26(3,4)23(31)17-24(32)30(21,22)8/h18-19,21-23,31H,9-17H2,1-8H3/t19-,21+,22+,23+,27-,28-,29-,30+/m1/s1	PKZZYOJERITBAM-HBSCMMAFSA-N		chebi:36130	chebi:35681		pmid	21309591;	;formula	C30H48O2;	;reaxys	21448535
chebi:3439				Carthamone		C21H20O11	448.378	OC[C@H]1O[C@@H](OC2=C(C(=O)\\C=C\\c3ccc(O)cc3)C(=O)C=C(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C21H20O11/c22-8-14-17(28)18(29)19(30)21(31-14)32-20-15(12(25)7-13(26)16(20)27)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,14,17-19,21-23,26,28-30H,8H2/b6-3+/t14-,17-,18+,19-,21+/m1/s1	SBAFZBVZGFUKPK-MVAXXSNXSA-N	Carthamone		chebi:24689	chebi:67273		cas	86579-00-2;	;kegg	C08598;	;knapsack	C00002372;	;formula	C21H20O11
chebi:117145				N-[4-(1-adamantylsulfamoyl)phenyl]-4-bromo-1-methyl-3-pyrazolecarboxamide		C21H25BrN4O3S	ZEDDYNSGMOKNOV-UHFFFAOYSA-N	493.419	CN1C=C(C(=N1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC34CC5CC(C3)CC(C5)C4)Br	InChI=1S/C21H25BrN4O3S/c1-26-12-18(22)19(24-26)20(27)23-16-2-4-17(5-3-16)30(28,29)25-21-9-13-6-14(10-21)8-15(7-13)11-21/h2-5,12-15,25H,6-11H2,1H3,(H,23,27)				lincs	LSM-28594;	;formula	C21H25BrN4O3S
chebi:106818				1-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C30H44N4O5	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h6-8,12-15,17,21-23,28,35H,9-11,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22-,23+,28+/m1/s1	540.695	OWRRZEUGKXIWTQ-DHMIZTNRSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-18173;	;formula	C30H44N4O5
chebi:26399				purine ribonucleoside		purine ribonucleosides		chebi:18254	chebi:26394		formula	
chebi:52027				dilC18(5) dye		[O-]Cl(=O)(=O)=O.[H]C(=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C	3H-Indolium, 2-(5-(1,3-dihydro-3,3-dimethyl-1-octadecyl-2H-indol-2-ylidene)-1,3-pentadienyl)-3,3-dimethyl-1-octadecyl-, perchlorate	959.90300	C61H99ClN2O4	DilC18(5)	ZQSBJPAQPRVNHU-UHFFFAOYSA-M	2-[5-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium perchlorate	InChI=1S/C61H99N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-52-62-56-48-42-40-46-54(56)60(3,4)58(62)50-38-37-39-51-59-61(5,6)55-47-41-43-49-57(55)63(59)53-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h37-43,46-51H,7-36,44-45,52-53H2,1-6H3;(H,2,3,4,5)/q+1;/p-1	DiD		chebi:37989		formula	C61H99ClN2O4
chebi:77855				3-chlorolactic acid		beta-chlorolactic acid	124.52300	InChI=1S/C3H5ClO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)	OC(CCl)C(O)=O	3-chloro-2-hydroxypropanoic acid	beta-Chlorolactic acid	C3H5ClO3	3-Chloro-2-hydroxypropionic acid	OSLCJYYQMKPZHU-UHFFFAOYSA-N		chebi:49302		cas	1713-85-5;	;reaxys	635947;	;formula	C3H5ClO3
chebi:28016		chebi:1400	chebi:19903		3,5-dichloro-L-tyrosine		3,5-dichlorotyrosine	DiClY	C9H9Cl2NO3	InChI=1S/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1	MPHURJQUHZHALJ-ZETCQYMHSA-N	250.07900	N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(O)=O	3,5-Dichloro-L-tyrosine		chebi:23129	chebi:23697	chebi:83822		kegg	C03347;	;pmid	15589368;	;formula	C9H9Cl2NO3
chebi:28905		chebi:1272	chebi:26277		prop-2-yn-1-ol		prop-2-yn-1-ol	Acetylene carbinol	1-Hydroxy-2-propyne	2-Propynol	Prop-2-yne-1-ol	Prop-2-yn-1-ol	Ethynylcarbinol	Prop-2-in-1-ol	Acetylenylcarbinol	56.06326	1-Propyn-3-yl alcohol	2-Propyn-1-ol	3-Hydroxy-1-propyne	3-Propynol	1-Propyn-3-ol	2-Propynyl alcohol	OCC#C	NA 1986	Methanol, ethynyl-	C3H4O	Propynyl alcohol	Propargyl alcohol	InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2	TVDSBUOJIPERQY-UHFFFAOYSA-N		chebi:26313	chebi:73477		wikipedia	Propargyl_alcohol;	;kegg	C05986;	;formula	C3H4O;	;cas	107-19-7;	;reaxys	506003;	;pmid	20151225	18974778
chebi:28587		chebi:4255	chebi:21108		D-threose		D-threo-Tetrose	120.10392	C4H8O4	[H][C@@](O)(CO)[C@]([H])(O)C=O	D-threo-tetrose	D-threose	YTBSYETUWUMLBZ-QWWZWVQMSA-N	D-Threose	InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1	D-(-)-Threose		chebi:33947		cas	95-43-2;	;kegg	C06463;	;reaxys	1721696;	;formula	C4H8O4;	;pmid	3242808
chebi:5639				Helianthoside A		InChI=1S/C53H86O21/c1-22-32(56)35(59)38(62)44(69-22)74-42-33(57)23(2)70-46(40(42)64)73-41-27(21-68-43-37(61)34(58)26(54)20-67-43)71-45(39(63)36(41)60)72-31-13-14-50(7)28(49(31,5)6)12-15-51(8)29(50)11-10-24-25-18-48(3,4)16-17-53(25,47(65)66)30(55)19-52(24,51)9/h10,22-23,25-46,54-64H,11-21H2,1-9H3,(H,65,66)/t22-,23-,25-,26+,27+,28-,29+,30+,31-,32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,50-,51+,52+,53+/m0/s1	GAMQIEGJRMEAEJ-NIJXBJTFSA-N	C53H86O21	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)O[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)CC[C@@]7([C@H](O)C[C@@]65C)C(O)=O)C4(C)C)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	Helianthoside A	1059.239				cas	139164-70-8;	;kegg	C08956;	;knapsack	C00003530;	;formula	C53H86O21
chebi:47014				aldehydo-D-ribose		D-ribo-2,3,4,5-tetrahydroxyvaleraldehyde	D-ribose	150.12990	PYMYPHUHKUWMLA-LMVFSUKVSA-N	InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1	aldehydo-D-ribo-pentose	[H]C(=O)[C@H](O)[C@H](O)[C@H](O)CO	C5H10O5	aldehydo-D-ribose	(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal		chebi:16988	chebi:47024		cas	50-69-1;	;beilstein	1723081;	;gmelin	240736;	;formula	C5H10O5
chebi:105637				1-(3-chloro-4-methoxyphenyl)-3-(2-fluorophenyl)urea		QLDODAWMXFTDBL-UHFFFAOYSA-N	InChI=1S/C14H12ClFN2O2/c1-20-13-7-6-9(8-10(13)15)17-14(19)18-12-5-3-2-4-11(12)16/h2-8H,1H3,(H2,17,18,19)	COC1=C(C=C(C=C1)NC(=O)NC2=CC=CC=C2F)Cl	294.709	C14H12ClFN2O2				lincs	LSM-17000;	;formula	C14H12ClFN2O2
chebi:111297				5-cyclopropyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide		InChI=1S/C18H20F3N5OS/c19-18(20,21)14-7-11(9-5-6-9)22-15-8-12(25-26(14)15)16(27)24-17-23-10-3-1-2-4-13(10)28-17/h8-9,11,14,25H,1-7H2,(H,23,24,27)	411.446	C1CCC2=C(C1)N=C(S2)NC(=O)C3=CC4=NC(CC(N4N3)C(F)(F)F)C5CC5	C18H20F3N5OS	OLCPEPBLLMKWLX-UHFFFAOYSA-N				lincs	LSM-22753;	;formula	C18H20F3N5OS
chebi:132672				phosphatidylethanolamine P-36:3		C(OC[C@H](COP(OCC[NH3+])(=O)[O-])OC(*)=O)=C*	PE P-36:3	Phosphatidylethanolamine(P-36:3)	PE(P-36:3)	267.173	C41H76NO7P		chebi:17476		formula	C41H76NO7P
chebi:75868				1-palmitoyl-3-oleoyl-sn-glycerol		DG(16:0/0:0/18:1)	Diacylglycerol(34:1)	1-Hexadecanoyl-3-(9Z-octadecenoyl)-sn-glycerol	1-hexadecanoyl-3-(9Z)-octadecenoyl-sn-glycerol	NBBXPULYBQASLG-QEJMHMKOSA-N	DG(34:1)	DG[16:0/0:0/18:1(omega-9)]	DG(16:0/0:0/18:1omega9)	CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCC\\C=C/CCCCCCCC	Diacylglycerol(16:0/0:0/18:1omega9)	(2R)-2-hydroxy-3-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate	C37H70O5	Diacylglycerol(16:0/0:0/18:1)	DAG(16:0/0:0/18:1)	InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17-/t35-/m1/s1	594.94870	DAG(34:1)		chebi:77272	chebi:85694	chebi:75869		hmdb	HMDB56017;	;reaxys	2027552;	;formula	C37H70O5
chebi:93019				6-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine		C1=CC(=CC(=C1)Cl)C2=CC3=C(C=C2)N=CN=C3NCC4=CC=CS4	InChI=1S/C19H14ClN3S/c20-15-4-1-3-13(9-15)14-6-7-18-17(10-14)19(23-12-22-18)21-11-16-5-2-8-24-16/h1-10,12H,11H2,(H,21,22,23)	351.854	C19H14ClN3S	XDDCFDWSERYUBD-UHFFFAOYSA-N				lincs	LSM-3294;	;formula	C19H14ClN3S
chebi:126887				(1S)-1-(hydroxymethyl)-7-methoxy-2,9-dimethyl-N-propan-2-yl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		414.542	C23H34N4O3	GPILBLPXWOLSJY-LJQANCHMSA-N	CC(C)NC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C	InChI=1S/C23H34N4O3/c1-15(2)24-22(29)27-10-8-23(9-11-27)14-25(3)19(13-28)21-20(23)17-7-6-16(30-5)12-18(17)26(21)4/h6-7,12,15,19,28H,8-11,13-14H2,1-5H3,(H,24,29)/t19-/m1/s1				lincs	LSM-38450;	;formula	C23H34N4O3
chebi:122952				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		523.529	InChI=1S/C28H27F2N3O5/c29-18-1-3-23(30)17(10-18)14-32-26(35)13-20-12-22-21-11-19(33-27(36)9-16-5-7-31-8-6-16)2-4-24(21)38-28(22)25(15-34)37-20/h1-8,10-11,20,22,25,28,34H,9,12-15H2,(H,32,35)(H,33,36)/t20-,22+,25+,28-/m1/s1	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCC5=C(C=CC(=C5)F)F	C28H27F2N3O5	QUIMTGQEYLWUJB-QITUIKSUSA-N				lincs	LSM-34395;	;formula	C28H27F2N3O5
chebi:48088				butenyne		52.07456	C=CC#C	3-buten-1-yne	1-buten-3-yne	WFYPICNXBKQZGB-UHFFFAOYSA-N	vinyl acetylene	monovinylacetylene	1-butenyne	but-1-en-3-yne	InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2	C4H4	vinylacetylene		chebi:33650	chebi:59831	chebi:73477		beilstein	1071193;	;cas	689-97-4;	;formula	C4H4
chebi:127722				LSM-39279		InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21+,22+,23+/m1/s1	C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C)OC	KBGVHZBKJITMSF-MRNSCZIKSA-N	C25H35N3O6	473.563		chebi:24995		lincs	LSM-39279;	;formula	C25H35N3O6
chebi:76308				tetradecanedioic acid		tetradecanedioic acid	258.354	InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)	Dodecamethylenedicarboxylic acid	C14H26O4	NSC 9504	1,14-Tetradecanedioic acid	1,12-Dodecanedicarboxylic acid	Tetradecane-1,14-dioic acid	HQHCYKULIHKCEB-UHFFFAOYSA-N	OC(CCCCCCCCCCCCC(O)=O)=O		chebi:28383		cas	821-38-5;	;hmdb	HMDB00872;	;formula	C14H26O4;	;lipid_maps_instance	LMFA01170018;	;agr	IND20531106;	;patent	EP0296506;	;pmid	3183053;	;reaxys	1788202
chebi:94540				1-[(5-methoxy-3-indolylidene)methylamino]-2-pentylguanidine		C16H23N5O	InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,20H,3-5,8H2,1-2H3,(H3,17,18,21)	301.387	CCCCCN=C(N)NNC=C1C=NC2=C1C=C(C=C2)OC	JWXDRFUZDKKGDV-UHFFFAOYSA-N				lincs	LSM-5375;	;formula	C16H23N5O
chebi:96065				1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea		InChI=1S/C24H33F3N6O4/c1-16-11-33(17(2)14-34)22(35)9-6-10-32-12-18(29-30-32)15-37-21(16)13-31(3)23(36)28-20-8-5-4-7-19(20)24(25,26)27/h4-5,7-8,12,16-17,21,34H,6,9-11,13-15H2,1-3H3,(H,28,36)/t16-,17+,21-/m1/s1	DTQFALQSFDATTM-LLGFUMIMSA-N	526.553	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3C(F)(F)F)N=N2)[C@@H](C)CO	C24H33F3N6O4		chebi:24995		lincs	LSM-7444;	;formula	C24H33F3N6O4
chebi:65840				emarginatine F		InChI=1S/C46H50N2O18/c1-22-23(2)39(54)64-37-34(63-41(56)28-16-17-30(52)48(8)19-28)38(65-40(55)27-13-10-9-11-14-27)45(21-59-24(3)49)36(62-26(5)51)33(53)31-35(61-25(4)50)46(45,44(37,7)58)66-43(31,6)20-60-42(57)29-15-12-18-47-32(22)29/h9-19,22-23,31,33-38,53,58H,20-21H2,1-8H3/t22-,23+,31+,33-,34-,35+,36+,37-,38-,43-,44-,45+,46-/m0/s1	C46H50N2O18	(8beta)-1-O-benzoyl-1-O-2-O-dideacetyl-8-deoxo-2-O-[(1,6-dihydro-1-methyl-6-oxo-3-pyridinyl)carbonyl]-8-hydroxyevonine	918.89180	RQZCESDGZDJIIK-KWTFHFOGSA-N	[H]C1OC(=O)c2cccnc2[C@@]([H])(C)[C@@]([H])(C)C(=O)O[C@@]2([H])[C@H](OC(=O)c3ccc(=O)n(C)c3)[C@H](OC(=O)c3ccccc3)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@]4([H])[C@@H](OC(C)=O)[C@]3(O[C@@]14C)[C@@]2(C)O		chebi:36054	chebi:25106	chebi:47622		cas	155944-12-0;	;pmid	8176403;	;formula	C46H50N2O18
chebi:127250				N-(cyclobutylmethyl)-N-[[(2R,3S,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]acetamide		368.513	C23H32N2O2	InChI=1S/C23H32N2O2/c1-16(27)25(13-17-5-4-6-17)14-21-23(22(15-26)24-21)20-11-9-19(10-12-20)18-7-2-3-8-18/h7,9-12,17,21-24,26H,2-6,8,13-15H2,1H3/t21-,22-,23-/m0/s1	ROUZYGJQEJQROM-VABKMULXSA-N	CC(=O)N(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)CC4CCC4				lincs	LSM-38810;	;formula	C23H32N2O2
chebi:78307				ambroxan		8alpha,12-Oxido-13,14,15,16-tetranorlabdane	C[C@@]12CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1CCO2	YPZUZOLGGMJZJO-LQKXBSAESA-N	(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyldodecahydronaphtho[2,1-b]furan	236.39290	C16H28O	InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13+,15-,16+/m0/s1	Ambroxide	ambrox				wikipedia	Ambroxan;	;hmdb	HMDB36831;	;formula	C16H28O;	;cas	6790-58-5;	;patent	EP2438182;	;reaxys	81615;	;pmid	23113661	17416571	22959531
chebi:27783		chebi:733	chebi:19130		11beta,17alpha,21-trihydroxypregnenolone		C21H32O5	11beta,17alpha,21-Trihydroxypregnenolone	3beta,11beta,17,21-tetrahydroxypregn-5-en-20-one	HAFVWTUQBYRPOB-HCMGWXKDSA-N	[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO	364.47578	InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3,13-16,18,22-24,26H,4-11H2,1-2H3/t13-,14-,15-,16-,18+,19-,20-,21-/m0/s1		chebi:36836		beilstein	2629658;	;kegg	C05489;	;formula	C21H32O5
chebi:73431				Asp-Leu-Phe-Val		D-L-F-V	CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(O)=O	492.56520	C24H36N4O7	L-Asp-L-Leu-L-Phe-L-Val	InChI=1S/C24H36N4O7/c1-13(2)10-17(26-21(31)16(25)12-19(29)30)22(32)27-18(11-15-8-6-5-7-9-15)23(33)28-20(14(3)4)24(34)35/h5-9,13-14,16-18,20H,10-12,25H2,1-4H3,(H,26,31)(H,27,32)(H,28,33)(H,29,30)(H,34,35)/t16-,17-,18-,20-/m0/s1	QBJCJWAZOPCNIX-JPLJXNOCSA-N	L-alpha-aspartyl-L-leucyl-L-phenylalanyl-L-valine	DLFV		chebi:48030		formula	C24H36N4O7
chebi:106808				N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide		C30H44FN3O6S	MEJMTXOOFVGIJM-KUFVDZEESA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F	InChI=1S/C30H44FN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22+,23+,29-/m0/s1	593.752		chebi:24995		lincs	LSM-18163;	;formula	C30H44FN3O6S
chebi:92216				2-[[4-(2-methoxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol		COC1=CC=CC=C1NC2=NC(=NC(=N2)N3CCCC3)NCCO	330.386	C16H22N6O2	InChI=1S/C16H22N6O2/c1-24-13-7-3-2-6-12(13)18-15-19-14(17-8-11-23)20-16(21-15)22-9-4-5-10-22/h2-3,6-7,23H,4-5,8-11H2,1H3,(H2,17,18,19,20,21)	SZSULZUPSWDMKP-UHFFFAOYSA-N		chebi:51683		lincs	LSM-2261;	;formula	C16H22N6O2
chebi:73145				N-hexadecanoylsphingosine 1-phosphate		CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(O)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	N-hexadecanoylsphing-4-enine-1-phosphate	C34H68NO6P	CerP(d18:1/16:0)	UNRULDRRONAKLU-TURZORIXSA-N	InChI=1S/C34H68NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36H,3-26,28,30-31H2,1-2H3,(H,35,37)(H2,38,39,40)/b29-27+/t32-,33+/m0/s1	617.88060	(2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate	N-palmitoylsphing-4-enine-1-phosphate	N-palmitoylsphingosine 1-phosphate		chebi:16197		hmdb	HMDB10698;	;reaxys	7319920;	;formula	C34H68NO6P;	;lipid_maps_instance	LMSP02050002
chebi:110193				7-[[2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		389.427	InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)	CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O	WDLWHQDACQUCJR-UHFFFAOYSA-N	C18H19N3O5S		chebi:23066		lincs	LSM-21640;	;formula	C18H19N3O5S
chebi:57846				L-fuculose 1-phosphate(2-)		242.12050	C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O	C6H11O8P	6-deoxy-L-tagatose 1-phosphate	L-fuculose 1-phosphate dianio	KNYGWWDTPGSEPD-LFRDXLMFSA-L	6-deoxy-L-lyxo-hex-2-ulose 1-phosphate	L-fuculose 1-phosphate	6-deoxy-1-O-phosphonato-L-tagatose	InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5+,6-/m0/s1				formula	C6H11O8P
chebi:102713				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		C22H29N5O4	InChI=1S/C22H29N5O4/c1-14-10-25-15(2)13-31-19-9-16(26-21(28)18-11-23-7-8-24-18)5-6-17(19)22(29)27(3)12-20(14)30-4/h5-9,11,14-15,20,25H,10,12-13H2,1-4H3,(H,26,28)/t14-,15-,20+/m1/s1	427.498	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C	ORFROPTWDCALKP-SXGZJXTBSA-N		chebi:24995		lincs	LSM-14060;	;formula	C22H29N5O4
chebi:72430				phosphatidylcholine 46:2		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC 46:2	GPCho(46:2)	C54H104NO8P	PC(46:2)	phosphatidylcholine(46:2)		chebi:57643		formula	C54H104NO8P
chebi:94816				(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-4-quinolinyl)methanol		LOUPRKONTZGTKE-FEBSWUBLSA-N	324.418	COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O	InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20-/m0/s1	C20H24N2O2				lincs	LSM-6020;	;formula	C20H24N2O2
chebi:111071				N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4CC4	C33H49N3O6S	IJPCFLZWEMVLEC-PXSDZQOHSA-N	InChI=1S/C33H49N3O6S/c1-23-9-14-29(15-10-23)43(39,40)34-28-13-16-31-30(18-28)33(38)36(25(3)22-37)19-24(2)32(21-35(5)20-27-11-12-27)41-17-7-6-8-26(4)42-31/h9-10,13-16,18,24-27,32,34,37H,6-8,11-12,17,19-22H2,1-5H3/t24-,25-,26-,32+/m0/s1	615.826		chebi:24995		lincs	LSM-22514;	;formula	C33H49N3O6S
chebi:65788				28,29-dihydroxyfriedelan-3-one		(4R,4aS,6aS,6bR,8aR,11R,12aS,12bS,14aS,14bS)-8a,11-bis(hydroxymethyl)-4,4a,6b,11,12b,14a-hexamethylicosahydropicen-3(2H)-one	[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])C[C@](C)(CO)CC[C@]3(CO)CC[C@]12C	28,29-dihydroxy-D:A-friedooleanan-3-one	458.71620	C30H50O3	InChI=1S/C30H50O3/c1-20-21(33)7-8-22-26(20,3)10-9-23-27(22,4)12-13-29(6)24-17-25(2,18-31)11-15-30(24,19-32)16-14-28(23,29)5/h20,22-24,31-32H,7-19H2,1-6H3/t20-,22+,23-,24-,25+,26+,27-,28+,29-,30+/m0/s1	ZMSNKXDPESNSSS-CUKXIHTOSA-N		chebi:36130		chemspider	10270945;	;pmid	12713415	2095372;	;formula	C30H50O3;	;reaxys	5139108
chebi:102233				(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		552.609	InChI=1S/C23H35F3N4O6S/c1-14(2)27-22(32)30-10-15(3)20(35-6)11-29(5)21(31)18-9-17(7-8-19(18)36-12-16(30)4)28-37(33,34)13-23(24,25)26/h7-9,14-16,20,28H,10-13H2,1-6H3,(H,27,32)/t15-,16+,20-/m0/s1	C23H35F3N4O6S	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	XOJAHRJNCMVABE-YRNRMSPPSA-N		chebi:24995		lincs	LSM-13589;	;formula	C23H35F3N4O6S
chebi:130402				LSM-41951		CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2CO)C(=O)C)CN(C)C(=O)C3=CC=CC=N3	WPXBDGFNEBLHLG-VSKRKVRLSA-N	C23H27N3O3	InChI=1S/C23H27N3O3/c1-4-7-17-9-11-18(12-10-17)22-20(26(16(2)28)21(22)15-27)14-25(3)23(29)19-8-5-6-13-24-19/h4-13,20-22,27H,14-15H2,1-3H3/t20-,21-,22+/m1/s1	393.480				lincs	LSM-41951;	;formula	C23H27N3O3
chebi:15443		chebi:10799	chebi:18519	chebi:169	chebi:24854	chebi:10845		inulin		(2,1-beta-D-fructosyl)n	(2,1-beta-D-Fructosyl)n	Inulin	(1,2-beta-D-fructosyl)n	(1,2-beta-D-Fructosyl)n	(C12H20O11)n	(2->1)-beta-D-fructofuranan		chebi:29084		cas	9005-80-5;	;drugbank	DB00638;	;kegg	G10497	C03323	D00171;	;formula	(C12H20O11)n
chebi:89514				PC(14:0/22:4(7Z,10Z,13Z,16Z))		GPCho(36:4)	782.083	GPCho(14:0/22:4w6)	PC(36:4)	C44H80NO8P	Lecithin	Phosphatidylcholine(14:0/22:4)	PC(14:0/22:4)	1-Myristoyl-2-adrenoyl-sn-glycero-3-phosphocholine	PC aa C36:4	PC(14:0/22:4n6)	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h14,16,19-20,22-23,25,27,42H,6-13,15,17-18,21,24,26,28-41H2,1-5H3/b16-14-,20-19-,23-22-,27-25-/t42-/m1/s1	GPCho(14:0/22:4n6)	PC(14:0/22:4w6)	GPCho(14:0/22:4)	UDOCLKXJVMJFLD-CCHOKCMJSA-N	Phosphatidylcholine(14:0/22:4w6)	(2-{[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(36:4)	Phosphatidylcholine(14:0/22:4n6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07889;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H80NO8P;	;pmid	24023812
chebi:98866				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		BIFUFKYMXIZDEA-MRUHUIDDSA-N	C23H35N3O5	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C23H35N3O5/c1-15-12-24-16(2)14-31-20-11-18(25-22(27)17-7-9-30-10-8-17)5-6-19(20)23(28)26(3)13-21(15)29-4/h5-6,11,15-17,21,24H,7-10,12-14H2,1-4H3,(H,25,27)/t15-,16+,21-/m0/s1	433.542		chebi:24995		lincs	LSM-10245;	;formula	C23H35N3O5
chebi:121663				N-[(1-methyl-3-indolyl)methylideneamino]-2,3-dihydro-1,4-benzodioxin-3-carboxamide		FCCDLHINYXHQMR-UHFFFAOYSA-N	C19H17N3O3	InChI=1S/C19H17N3O3/c1-22-11-13(14-6-2-3-7-15(14)22)10-20-21-19(23)18-12-24-16-8-4-5-9-17(16)25-18/h2-11,18H,12H2,1H3,(H,21,23)	335.357	CN1C=C(C2=CC=CC=C21)C=NNC(=O)C3COC4=CC=CC=C4O3				lincs	LSM-33106;	;formula	C19H17N3O3
chebi:28390		chebi:20886	chebi:4076		(R)-1-aminopropan-2-yl phosphate		InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m1/s1	D-1-Aminopropan-2-ol O-phosphate	YBOLZUJJGUZUDC-GSVOUGTGSA-N	(1R)-2-amino-1-methylethyl dihydrogen phosphate	C3H10NO4P	(R)-1-Aminopropan-2-yl phosphate	C[C@H](CN)OP(O)(O)=O	155.08960	(2R)-1-aminopropan-2-yl dihydrogen phosphate		chebi:19029		kegg	C04122;	;formula	C3H10NO4P
chebi:50147				(R)-fenpropimorph		C20H33NO	C[C@@H](CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C	(R)-cis-fenpropimorph	RYAUSSKQMZRMAI-ZACQAIPSSA-N	(2R,6S)-4-[(2R)-3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine	303.48210	InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m1/s1		chebi:50148		beilstein	8152974;	;formula	C20H33NO
chebi:88993				TG(18:1(11Z)/16:0/18:3(9Z,12Z,15Z))[iso6]		1-Vaccenoyl-2-palmitoyl-3-a-linolenoyl-glycerol	Tracylglycerol(52:4)	855.365	InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25,27,52H,4-6,8-9,11-15,17-18,21-22,24,26,28-51H2,1-3H3/b10-7-,19-16-,23-20-,27-25-/t52-/m0/s1	(2R)-2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	WHSFIEHFDFUDFT-RPLIZZJZSA-N	TG(18:1n7/16:0/18:3n3)	TG(18:1w7/16:0/18:3w3)	TG(52:4)	TAG(18:1w7/16:0/18:3w3)	Tracylglycerol(18:1w7/16:0/18:3w3)	TAG(52:4)	Tracylglycerol(18:1n7/16:0/18:3n3)	TAG(18:1/16:0/18:3)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O	Triacylglycerol	1-Vaccenoyl-2-palmitoyl-3-alpha-linolenoyl-glycerol	Tracylglycerol(18:1/16:0/18:3)	TG(18:1/16:0/18:3)	C55H98O6	TAG(18:1n7/16:0/18:3n3)	Triglyceride		chebi:17855		hmdb	HMDB10440;	;pmid	20671299;	;formula	C55H98O6
chebi:31414		chebi:205078	chebi:282070		clobetasol propionate		466.97000	21-chloro-9-fluoro-11beta,17-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17-propionate	21-chloro-9-fluoro-11beta-hydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate	InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1	[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	C25H32ClFO5	CBGUOGMQLZIXBE-XGQKBEPLSA-N	clobetasol 17-propanoate	clobetasol 17-propionate		chebi:77166	chebi:36885		wikipedia	Clobetasol;	;beilstein	4769432;	;kegg	D01272;	;formula	C25H32ClFO5	466.97000;	;cas	25122-46-7;	;drugbank	DB01013
chebi:84634				O-tetradecanoyl-L-carnitine		O-tetradecanoyl-(R)-carnitine	Myristoylcarnitine	371.55450	Myristoyl-L-(-)-carnitine	myristoyl-L-carnitine	(R)-myristoylcarnitine	C21H41NO4	PSHXNVGSVNEJBD-LJQANCHMSA-N	(3R)-3-(tetradecanoyloxy)-4-(trimethylazaniumyl)butanoate	L-Myristoylcarnitine	(R)-Tetradecanoylcarnitine	CCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/t19-/m1/s1	(-)-Myristoylcarnitine	(-)-Tetradecanoylcarnitine	tetradecanoyl-L-carnitine		chebi:73061	chebi:75659	chebi:133445		hmdb	HMDB05066;	;reaxys	4149853;	;formula	C21H41NO4;	;pmid	20538056
chebi:5281				Geigerin		InChI=1S/C15H20O4/c1-6-4-11-13(8(3)15(18)19-11)14(17)12-7(2)10(16)5-9(6)12/h6,8-9,11,13-14,17H,4-5H2,1-3H3/t6-,8-,9+,11+,13+,14+/m0/s1	264.317	C[C@H]1[C@@H]2[C@@H](C[C@H](C)[C@H]3CC(=O)C(C)=C3[C@H]2O)OC1=O	C15H20O4	Geigerin	BFWXQSLJSDLIAA-GSGOXJSYSA-N		chebi:37667		cas	436-45-3;	;kegg	C09456;	;knapsack	C00003289;	;formula	C15H20O4
chebi:65526				bruceanol D		methyl (1beta,11beta,12alpha,15beta)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate	C28H36O11	[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@]4(OC[C@@]13[C@@]4([H])[C@@H](OC(=O)\\C=C(/C)C(C)C)C(=O)O2)C(=O)OC	BOUBPFYATGCWDW-UENHEUQBSA-N	Picras-3-en-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-,methyl ester, (1beta,11beta,12alpha,15beta(E))-	InChI=1S/C28H36O11/c1-11(2)12(3)8-17(30)39-19-21-27-10-37-28(21,25(35)36-6)23(33)18(31)20(27)26(5)14(9-16(27)38-24(19)34)13(4)7-15(29)22(26)32/h7-8,11,14,16,18-23,31-33H,9-10H2,1-6H3/b12-8+/t14-,16+,18+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1	548.57880		chebi:51702	chebi:25248	chebi:18946	chebi:37407	chebi:51689		cas	152645-84-6;	;pmid	8133299;	;formula	C28H36O11
chebi:81749				Flazasulfuron		InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22)	C13H12F3N5O5S	COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)n1	407.32500	HWATZEJQIXKWQS-UHFFFAOYSA-N		chebi:35358		cas	104040-78-0;	;kegg	C18441;	;formula	C13H12F3N5O5S
chebi:115944				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C23H34F3N3O4/c1-6-21(30)27-17-7-8-18-19(11-17)33-14-16(3)29(10-9-23(24,25)26)12-15(2)20(32-5)13-28(4)22(18)31/h7-8,11,15-16,20H,6,9-10,12-14H2,1-5H3,(H,27,30)/t15-,16-,20+/m1/s1	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CCC(F)(F)F)C)OC)C	C23H34F3N3O4	473.530	KLQKGCQUDAKEQP-QINHECLXSA-N		chebi:24995		lincs	LSM-27401;	;formula	C23H34F3N3O4
chebi:32862				L-prolinate		C5H8NO2	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m0/s1	L-proline anion	114.12250	(2S)-pyrrolidine-2-carboxylate	ONIBWKKTOPOVIA-BYPYZUCNSA-M	[O-]C(=O)[C@@H]1CCCN1	L-prolinate		chebi:59814	chebi:32871		beilstein	4307988;	;gmelin	82610;	;reaxys	4307988;	;formula	C5H8NO2
chebi:132760				lysophosphatidylglycerol P-34:3		LPG P-34:3	C40H73O9P	LPG(P-34:3)	lysophosphatidylglycerol(P-34:3)	[C@](CO/C=C\\*)(O)([H])COP(OCC(CO)O)(=O)O	271.182		chebi:132757		formula	C40H73O9P
chebi:83257				N-(2-hydroxyhexanoyl)-beta-D-galactosylsphinganine		C30H59NO9	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)CCCC	BJZNHNFMFBYHQS-RGKFGAROSA-N	InChI=1S/C30H59NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-23(33)22(31-29(38)24(34)18-6-4-2)21-39-30-28(37)27(36)26(35)25(20-32)40-30/h22-28,30,32-37H,3-21H2,1-2H3,(H,31,38)/t22-,23+,24?,25+,26-,27-,28+,30+/m0/s1	N-[(2S,3R)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadecan-2-yl]-2-hydroxyhexanamide	N-(2-hydroxyhexanoyl)-beta-D-galactosylsphinganine	577.79080		chebi:83249		formula	C30H59NO9
chebi:113515				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid ethyl ester		411.497	InChI=1S/C19H33N5O5/c1-5-28-19(27)22(4)11-17-14(2)10-23(15(3)12-25)18(26)7-6-8-24-16(13-29-17)9-20-21-24/h9,14-15,17,25H,5-8,10-13H2,1-4H3/t14-,15-,17-/m1/s1	LAJDOZVBLFDPKV-BFYDXBDKSA-N	CCOC(=O)N(C)C[C@@H]1[C@@H](CN(C(=O)CCCN2C(=CN=N2)CO1)[C@H](C)CO)C	C19H33N5O5		chebi:24995		lincs	LSM-24922;	;formula	C19H33N5O5
chebi:127460				(1R)-N1'-(1,3-benzodioxol-5-yl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1',2-dicarboxamide		C32H32FN5O6	601.626	InChI=1S/C32H32FN5O6/c1-42-22-7-8-23-24(15-22)36-29-25(16-39)38(31(41)34-20-4-2-19(33)3-5-20)17-32(28(23)29)10-12-37(13-11-32)30(40)35-21-6-9-26-27(14-21)44-18-43-26/h2-9,14-15,25,36,39H,10-13,16-18H2,1H3,(H,34,41)(H,35,40)/t25-/m0/s1	HCNINEWJUWGNRJ-VWLOTQADSA-N	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)C(=O)NC5=CC6=C(C=C5)OCO6)C(=O)NC7=CC=C(C=C7)F)CO				lincs	LSM-39018;	;formula	C32H32FN5O6
chebi:113856				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		DCTUMTORVFHGKV-JLHGSKIFSA-N	474.594	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	InChI=1S/C25H38N4O5/c1-15(2)26-25(33)28(5)13-22-16(3)12-29(17(4)14-30)23(31)11-19-10-20(8-9-21(19)34-22)27-24(32)18-6-7-18/h8-10,15-18,22,30H,6-7,11-14H2,1-5H3,(H,26,33)(H,27,32)/t16-,17+,22+/m1/s1	C25H38N4O5				lincs	LSM-25288;	;formula	C25H38N4O5
chebi:6563				Lunacridine		Lunacridine	VRMGQDHQTYUISY-CYBMUJFWSA-N	COc1cccc2c(OC)c(C[C@@H](O)C(C)C)c(=O)n(C)c12	305.369	InChI=1S/C17H23NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8,10,13,19H,9H2,1-5H3/t13-/m1/s1	C17H23NO4				cas	83-58-9;	;kegg	C10710;	;knapsack	C00002180;	;formula	C17H23NO4
chebi:10986				(R)-4'-phosphonatopantothenate(3-)		CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC([O-])=O	InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-3/t7-/m0/s1	296.19110	XHFVGHPGDLDEQO-ZETCQYMHSA-K	3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanamido]propanoate	C9H15NO8P	(R)-4'-phosphopantothenate				formula	C9H15NO8P
chebi:81958				dimethirimol		5-Butyl-2-(dimethylamino)-6-methyl-4-pyrimidinol	209.28810	CCCCc1c(C)nc(nc1O)N(C)C	CJHXCRMKMMBYJQ-UHFFFAOYSA-N	5-Butyl-2-(dimethylamino)-6-methyl-4(1H)-pyrimidinone	5-n-Butyl-2-dimethylamino-4-hydroxy-6-methylpyrimidine	2-Dimethylamino-4-hydroxy-5-n-butyl-6-methylpyrimidine	InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h5-7H2,1-4H3,(H,12,13,15)	2-Dimethylamino-4-methyl-5-n-butyl-6-hydroxypyrimidine	5-butyl-2-(dimethylamino)-6-methylpyrimidin-4(1H)-one	C11H19N3O	Dimethyrimol				pesticides	dimethirimol;	;kegg	C18784;	;formula	C11H19N3O;	;cas	5221-53-4;	;patent	WO2006069715;	;pmid	5083102	5675634	4833650;	;reaxys	746334
chebi:92336				7-[(1S,2S,3R,4R)-3-[(3S)-3-hydroxyoct-1-enyl]-5-oxabicyclo[2.2.1]heptan-2-yl]-5-heptenoic acid		LQANGKSBLPMBTJ-LCWAXJCOSA-N	350.493	InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/t16-,17+,18+,19-,20-/m1/s1	C21H34O4	CCCCC[C@@H](C=C[C@H]1[C@H]2C[C@@H]([C@@H]1CC=CCCCC(=O)O)CO2)O		chebi:26347		lincs	LSM-2411;	;formula	C21H34O4
chebi:122484				N-[(2S,3S,6S)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		C21H34N4O5	C1CCC(C1)(C2=CN(N=N2)CC[C@@H]3CC[C@@H]([C@H](O3)CO)NC(=O)C4CCOCC4)O	InChI=1S/C21H34N4O5/c26-14-18-17(22-20(27)15-6-11-29-12-7-15)4-3-16(30-18)5-10-25-13-19(23-24-25)21(28)8-1-2-9-21/h13,15-18,26,28H,1-12,14H2,(H,22,27)/t16-,17-,18+/m0/s1	422.519	INOAIBAAQYWPCB-OKZBNKHCSA-N				lincs	LSM-33927;	;formula	C21H34N4O5
chebi:107818				2-[2-(2,4-dichloro-5-propan-2-yloxyanilino)-2-oxoethyl]sulfinyl-N-[3-(trifluoromethyl)phenyl]acetamide		511.344	CC(C)OC1=C(C=C(C(=C1)NC(=O)CS(=O)CC(=O)NC2=CC=CC(=C2)C(F)(F)F)Cl)Cl	InChI=1S/C20H19Cl2F3N2O4S/c1-11(2)31-17-8-16(14(21)7-15(17)22)27-19(29)10-32(30)9-18(28)26-13-5-3-4-12(6-13)20(23,24)25/h3-8,11H,9-10H2,1-2H3,(H,26,28)(H,27,29)	C20H19Cl2F3N2O4S	WMAAYJJDFHPBOY-UHFFFAOYSA-N				lincs	LSM-19195;	;formula	C20H19Cl2F3N2O4S
chebi:51368				lofexidine		lofexidine	lofexidina	CC(Oc1c(Cl)cccc1Cl)C1=NCCN1	2-(alpha-(2,6-Dichlorophenoxy)ethyl)2-imidazoline	2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole	lofexidinum	KSMAGQUYOIHWFS-UHFFFAOYSA-N	C11H12Cl2N2O	259.13126	InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)		chebi:35618	chebi:23697		beilstein	750704;	;lincs	LSM-4951;	;formula	C11H12Cl2N2O;	;patent	US3966757	DE1935479;	;cas	31036-80-3;	;drugbank	DB04948
chebi:80041				Spinosyn P		C39H61NO10	CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1OC	GWXUECNDJTYZFN-PNXRJMMDSA-N	InChI=1S/C39H61NO10/c1-8-24-10-9-11-32(50-34-15-14-31(40(5)6)21(3)46-34)20(2)35(42)30-18-28-26(29(30)19-33(41)48-24)13-12-23-16-25(17-27(23)28)49-39-38(45-7)37(44)36(43)22(4)47-39/h12-13,18,20-29,31-32,34,36-39,43-44H,8-11,14-17,19H2,1-7H3/t20-,21-,22+,23-,24+,25-,26-,27-,28-,29+,31+,32+,34+,36+,37-,38-,39+/m1/s1	703.90230		chebi:25106		kegg	C15709;	;formula	C39H61NO10
chebi:30535				stannylium		HXAPPPZXAZOTSW-UHFFFAOYSA-N	InChI=1S/Sn.3H/q+1;;;	stannylium	trihydridotin(1+)	121.73382	[SnH3](+)	[H][Sn+]([H])[H]	SnH3(+)	H3Sn				gmelin	184291;	;formula	H3Sn
chebi:119720				LSM-31164		472.599	C25H32N2O5S	InChI=1S/C25H32N2O5S/c1-5-9-20-12-13-24-22(14-20)32-23(16-26(4)25(29)21-10-7-6-8-11-21)18(2)15-27(19(3)17-28)33(24,30)31/h5-14,18-19,23,28H,15-17H2,1-4H3/t18-,19+,23+/m0/s1	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=CC=CC=C3)C)[C@H](C)CO	BEUJQTDXAJTLJD-YCRNBWNJSA-N		chebi:22702		lincs	LSM-31164;	;formula	C25H32N2O5S
chebi:89366				PG(18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))		PG(18:2w6/22:5w3)	Phosphatidylglycerol(18:2/22:5)	C46H77O10P	1-(9Z,12Z-Octadecadienoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	PG(40:7)	GPG(18:2n6/22:5n3)	GPG(18:2/22:5)	Phosphatidylglycerol(18:2w6/22:5w3)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid	Phosphatidylglycerol(18:2n6/22:5n3)	PG(18:2/22:5)	Phosphatidylglycerol(40:7)	InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26,28,43-44,47-48H,3-4,6,8-10,15-16,20,24-25,27,29-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-/t43-,44+/m0/s1	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	LOQVZAVLOYOOSB-GQEJPCSQSA-N	PG(18:2n6/22:5n3)	GPG(40:7)	1-Linoleoyl-2-docosapentaenoyl-sn-glycero-3-phosphoglycerol	821.073	GPG(18:2w6/22:5w3)		chebi:17517		hmdb	HMDB10658;	;pmid	20671299;	;formula	C46H77O10P
chebi:100722				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		XIMMKRXXDKAOMK-YXOQKGKWSA-N	C27H39N3O6	C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	InChI=1S/C27H39N3O6/c31-17-24-26-22(15-20(35-24)16-25(32)28-8-11-30-9-2-1-3-10-30)21-14-19(4-5-23(21)36-26)29-27(33)18-6-12-34-13-7-18/h4-5,14,18,20,22,24,26,31H,1-3,6-13,15-17H2,(H,28,32)(H,29,33)/t20-,22+,24-,26-/m0/s1	501.616				lincs	LSM-12096;	;formula	C27H39N3O6
chebi:31877				Myxochelin A		Myxochelin A	InChI=1S/C20H24N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,23-27H,1-2,5,10-11H2,(H,21,28)(H,22,29)	404.415	C20H24N2O7	WNBVGSNESTZACV-UHFFFAOYSA-N	OCC(CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O		chebi:53443		cas	120243-02-9;	;kegg	C12220;	;knapsack	C00017648;	;formula	C20H24N2O7
chebi:123857				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C30H44N4O5	540.695	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)30(37)26-17-25(32(4)5)10-11-27(26)39-23(3)9-7-8-16-38-28(21)19-33(6)29(36)24-12-14-31-15-13-24/h10-15,17,21-23,28,35H,7-9,16,18-20H2,1-6H3/t21-,22+,23+,28+/m1/s1	BRKIAEBRDYHMFE-FZVPRWPTSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3		chebi:24995		lincs	LSM-35299;	;formula	C30H44N4O5
chebi:112896				6-(2-chloro-1-oxoethyl)-3H-1,3-benzoxazol-2-one		211.602	InChI=1S/C9H6ClNO3/c10-4-7(12)5-1-2-6-8(3-5)14-9(13)11-6/h1-3H,4H2,(H,11,13)	C9H6ClNO3	C1=CC2=C(C=C1C(=O)CCl)OC(=O)N2	KOOWFDRPKXUCRF-UHFFFAOYSA-N				lincs	LSM-24306;	;formula	C9H6ClNO3
chebi:99501				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		C30H33N3O6	InChI=1S/C30H33N3O6/c1-37-22-10-7-20(8-11-22)32-30(36)33-21-9-12-26-24(15-21)25-16-23(38-27(18-34)29(25)39-26)17-28(35)31-14-13-19-5-3-2-4-6-19/h2-12,15,23,25,27,29,34H,13-14,16-18H2,1H3,(H,31,35)(H2,32,33,36)/t23-,25-,27+,29+/m0/s1	FOSRSIPYUZSGIW-IBNCXQOKSA-N	531.601	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCCC5=CC=CC=C5				lincs	LSM-10880;	;formula	C30H33N3O6
chebi:61046				N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine		NTKWKEUJYJLARJ-VNYNYHFESA-M	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O	665.59600	InChI=1S/C22H38N2O19S/c1-6(26)23-11-16(31)13(28)8(3-25)41-21(11)38-4-9-15(30)19(12(20(34)40-9)24-7(2)27)43-22-18(33)17(32)14(29)10(42-22)5-39-44(35,36)37/h8-22,25,28-34H,3-5H2,1-2H3,(H,23,26)(H,24,27)(H,35,36,37)/p-1/t8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19-,20-,21-,22+/m1/s1	beta-D-GalpNAc-(1->6)-[6-O-O3S-beta-D-Glcp-(1->3)]-beta-D-GalpNAc(1-)	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)-[6-O-sulfonato-beta-D-glucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranose	C22H37N2O19S	beta-D-GalNAc-(1->6)-[6-O-O3S-beta-D-Glc-(1->3)]-beta-D-GalNAc(1-)	2-acetamido-2-deoxy-beta-D-galactosyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactose		chebi:58958		formula	C22H37N2O19S
chebi:100488				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-[oxo(2-pyrazinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide		AVCDQRNGDYLZTC-RMVXJAJNSA-N	458.484	InChI=1S/C23H27FN4O5/c24-16-3-1-15(2-4-16)10-27-22(30)9-18-5-6-20-21(33-18)14-32-13-17(29)12-28(20)23(31)19-11-25-7-8-26-19/h1-4,7-8,11,17-18,20-21,29H,5-6,9-10,12-14H2,(H,27,30)/t17-,18-,20+,21-/m1/s1	C23H27FN4O5	C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)C3=NC=CN=C3)O)O[C@H]1CC(=O)NCC4=CC=C(C=C4)F		chebi:37622		lincs	LSM-11862;	;formula	C23H27FN4O5
chebi:123819				1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C28H43N5O6/c1-17-15-33(18(2)16-34)27(35)23-13-22(30-28(36)31-26-20(4)32-39-21(26)5)10-11-24(23)38-19(3)9-7-8-12-37-25(17)14-29-6/h10-11,13,17-19,25,29,34H,7-9,12,14-16H2,1-6H3,(H2,30,31,36)/t17-,18-,19-,25-/m1/s1	C28H43N5O6	OIOMLIQJBPNRTR-LLBQEJIASA-N	545.672	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-35261;	;formula	C28H43N5O6
chebi:71756				phosphatidylethanolamine 44:2 zwitterion		PE 44:2	phosphatidylethanolamine(44:2)	856.2463	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C49H94NO8P	PE(44:2)		chebi:64612		formula	C49H94NO8P
chebi:70525				Meliasenin Q		MPBJLXGRNXJCFS-YNQRKBCVSA-N	C47H82O6	743.15040	InChI=1S/C47H82O6/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)53-39-28-29-45(6)35-27-31-46(7)34(33-32-37(52-42(33)51-9)41(49)44(4,5)50)26-30-47(46,8)36(35)24-25-38(45)43(39,2)3/h24,33-35,37-39,41-42,49-50H,10-23,25-32H2,1-9H3/t33-,34-,35-,37+,38-,39-,41-,42-,45+,46-,47+/m0/s1	[H][C@@]1(C[C@]([H])([C@@H](OC)O1)[C@]1([H])CC[C@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@H](CC[C@]4(C)[C@@]3([H])CC[C@@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](O)C(C)(C)O				pmid	20961091;	;formula	C47H82O6
chebi:30259				1,3,5-triazine		C3H3N3	InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H	s-triazine	JIHQDMXYYFUGFV-UHFFFAOYSA-N	sym-triazine	c1ncncn1	81.07614	1,3,5-triazine		chebi:38056		cas	290-87-9;	;beilstein	104790;	;gmelin	1813;	;formula	C3H3N3
chebi:132858				viscumneoside IV		InChI=1S/C29H32O16/c1-29(39,9-19(32)33)10-20(34)42-11-18-22(35)24(37)25(38)28(44-18)45-27-23(36)21-15(31)7-13(40-2)8-17(21)43-26(27)12-4-5-14(30)16(6-12)41-3/h4-8,18,22,24-25,28,30-31,35,37-39H,9-11H2,1-3H3,(H,32,33)/t18-,22-,24+,25-,28+,29-/m1/s1	C29H32O16	636.556	ZPMHWGODKDJELN-BIMZHHFASA-N	OC=1C=CC(=CC1OC)C=2OC3=CC(=CC(=C3C(C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C[C@@](CC(O)=O)(O)C)O)O)O)=O)O)OC		chebi:133718	chebi:36244	chebi:22798	chebi:26878		formula	C29H32O16
chebi:65485				dihydrobetulinic acid		20,29-dihydrobetulinic acid	[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)C)[C@]21[H])C(O)=O	C30H50O3	458.71620	PZXJOHSZQAEJFE-FZFNOLFKSA-N	InChI=1S/C30H50O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h18-24,31H,8-17H2,1-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1	(3beta)-3-hydroxylupan-28-oic acid		chebi:35868		cas	25488-53-3;	;patent	US5679828;	;pmid	8176401	9459011	12765337	8676334;	;formula	C30H50O3;	;reaxys	2678211
chebi:94036				5-bromo-2-[[2-(4-tert-butylphenoxy)-1-oxoethyl]amino]benzoic acid methyl ester		C20H22BrNO4	INGUWWSFDCFHCG-UHFFFAOYSA-N	InChI=1S/C20H22BrNO4/c1-20(2,3)13-5-8-15(9-6-13)26-12-18(23)22-17-10-7-14(21)11-16(17)19(24)25-4/h5-11H,12H2,1-4H3,(H,22,23)	CC(C)(C)C1=CC=C(C=C1)OCC(=O)NC2=C(C=C(C=C2)Br)C(=O)OC	420.297		chebi:48470		lincs	LSM-4632;	;formula	C20H22BrNO4
chebi:31133				5-hydroxybisphenol A		5-Hydroxybisphenol	244.28574	YGFAMQHMUSBLBC-UHFFFAOYSA-N	InChI=1S/C15H16O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16-18H,1-2H3	BPAcatechol	4-[1-(4-hydroxyphenyl)-1-methylethyl]benzene-1,2-diol	CC(C)(c1ccc(O)cc1)c1ccc(O)c(O)c1	catechol-BPA	BPA catechol	4-[2-(4-hydroxyphenyl)propan-2-yl]benzene-1,2-diol	5-Hydroxybisphenol A	C15H16O3				cas	79371-66-7;	;kegg	C13626;	;formula	C15H16O3
chebi:114806				N4-(3,4-dimethylphenyl)-2-(4-ethyl-1-piperazinyl)-5-nitropyrimidine-4,6-diamine		AWMZXKYPBZZDKM-UHFFFAOYSA-N	371.437	C18H25N7O2	CCN1CCN(CC1)C2=NC(=C(C(=N2)NC3=CC(=C(C=C3)C)C)[N+](=O)[O-])N	InChI=1S/C18H25N7O2/c1-4-23-7-9-24(10-8-23)18-21-16(19)15(25(26)27)17(22-18)20-14-6-5-12(2)13(3)11-14/h5-6,11H,4,7-10H2,1-3H3,(H3,19,20,21,22)				lincs	LSM-26268;	;formula	C18H25N7O2
chebi:68934				(+-)-chartaceone B		458.50240	rac-(5E)-7-(5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-chromen-6-yl)-7-phenylhept-5-enoic acid	JHLIRXZGNHHBHX-RIYZIHGNSA-N	InChI=1S/C28H26O6/c29-21-17-24-27(22(30)16-23(34-24)19-12-6-2-7-13-19)28(33)26(21)20(18-10-4-1-5-11-18)14-8-3-9-15-25(31)32/h1-2,4-8,10-14,17,20,23,29,33H,3,9,15-16H2,(H,31,32)/b14-8+	OC(=O)CCC\\C=C\\C(c1ccccc1)c1c(O)cc2OC(CC(=O)c2c1O)c1ccccc1	C28H26O6		chebi:38749	chebi:25384		pmid	22050318;	;formula	C28H26O6;	;reaxys	22123620
chebi:81271				Neoarctin A		C42H46O12	COc1ccc(CC2COC(=O)C2Cc2ccc(Oc3ccc(CC4C(Cc5cc(OC)c(O)c(OC)c5)COC4=O)cc3OC)c(OC)c2)cc1OC	742.80740	InChI=1S/C42H46O12/c1-46-32-10-7-24(17-35(32)47-2)13-28-22-52-41(44)30(28)15-25-8-11-33(36(18-25)48-3)54-34-12-9-26(19-37(34)49-4)16-31-29(23-53-42(31)45)14-27-20-38(50-5)40(43)39(21-27)51-6/h7-12,17-21,28-31,43H,13-16,22-23H2,1-6H3	UZWZHUIBKPSRGH-UHFFFAOYSA-N				kegg	C17682;	;formula	C42H46O12
chebi:108751				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-tetrazolyl)acetamide		PROAVNUGSAEHPP-ISTJGCCRSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	InChI=1S/C33H39N7O5/c1-23-17-40(24(2)21-41)33(43)16-26-15-27(35-32(42)20-39-22-34-36-37-39)11-14-30(26)45-31(23)19-38(3)18-25-9-12-29(13-10-25)44-28-7-5-4-6-8-28/h4-15,22-24,31,41H,16-21H2,1-3H3,(H,35,42)/t23-,24-,31+/m0/s1	C33H39N7O5	613.708		chebi:35618		lincs	LSM-20150;	;formula	C33H39N7O5
chebi:31520				doxapram hydrochloride monohydrate		InChI=1S/C24H30N2O2.ClH.H2O/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21;;/h3-12,22H,2,13-19H2,1H3;1H;1H2	O.[Cl-].CCN1CC(CC[NH+]2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1	1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one hydrochloride--water (1/1)	Doxapram hydrochloride monohydrate	(+-+-)-1-ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-2-pyrrolidinone monohydrochloride monohydrate	1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one hydrochloride hydrate	C24H33ClN2O3	4-[2-(1-ethyl-5-oxo-4,4-diphenylpyrrolidin-3-yl)ethyl]morpholin-4-ium chloride--water (1/1)	Doxapram hydrochloride	ZOMBFZRWMLIDPX-UHFFFAOYSA-N	1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one hydrochloride monohydrate	doxapram hydrochloride hydrate	(+-)-doxapram hydrochloride monohydrate	432.98300				cas	7081-53-0;	;drugbank	DB00561;	;kegg	D01872;	;formula	C24H33ClN2O3
chebi:99757				2-[(3R,6aR,8R,10aR)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide		C1CCC(CC1)CNC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3CC4=CC(=CC=C4)Cl)O	C25H37ClN2O4	UWGYAIIPASVTSB-YCAMKHIRSA-N	465.026	InChI=1S/C25H37ClN2O4/c26-20-8-4-7-19(11-20)14-28-15-21(29)16-31-17-24-23(28)10-9-22(32-24)12-25(30)27-13-18-5-2-1-3-6-18/h4,7-8,11,18,21-24,29H,1-3,5-6,9-10,12-17H2,(H,27,30)/t21-,22-,23-,24+/m1/s1				lincs	LSM-11136;	;formula	C25H37ClN2O4
chebi:78549				pipamperone		C21H30FN3O2	NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N1CCCCC1	AXKPFOAXAHJUAG-UHFFFAOYSA-N	floropipamide	R 3345	1'-(3-(p-fluorobenzoyl)propyl)-(1,4'-bipiperidine)-4'-carboxamide	pipamperone	R-3345	375.48020	pipamperonum	pipamperona	1'-[4-(4-fluorophenyl)-4-oxobutyl]-1,4'-bipiperidine-4'-carboxamide	InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)	p-fluoro-gamma-(4-piperidino-4-carbamoylpiperidino)butyrophenone		chebi:29347	chebi:76224		wikipedia	Pipamperone;	;lincs	LSM-2586;	;kegg	D02622;	;formula	C21H30FN3O2;	;cas	1893-33-0;	;patent	BE610830;	;pmid	1359893	21349239	610354	24614672;	;reaxys	496532
chebi:99918				N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxybenzamide		CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4OC)CC(=O)NCCC5=CC=NC=C5	C31H34N4O6	558.626	InChI=1S/C31H34N4O6/c1-35-25-9-8-22(18-29(36)33-16-13-20-11-14-32-15-12-20)41-28(25)19-40-27-10-7-21(17-24(27)31(35)38)34-30(37)23-5-3-4-6-26(23)39-2/h3-7,10-12,14-15,17,22,25,28H,8-9,13,16,18-19H2,1-2H3,(H,33,36)(H,34,37)/t22-,25-,28-/m0/s1	PQVOHAVDCPBJEV-ULNCZQIZSA-N		chebi:22702		lincs	LSM-11297;	;formula	C31H34N4O6
chebi:113176				N-[2-(cyclohexylthio)ethyl]-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide		CC1=CC=C(C=C1)NS(=O)(=O)C2=C(C=CC(=C2)C(=O)NCCSC3CCCCC3)C	C23H30N2O3S2	446.629	XZRAPRHDIBCXOT-UHFFFAOYSA-N	InChI=1S/C23H30N2O3S2/c1-17-8-12-20(13-9-17)25-30(27,28)22-16-19(11-10-18(22)2)23(26)24-14-15-29-21-6-4-3-5-7-21/h8-13,16,21,25H,3-7,14-15H2,1-2H3,(H,24,26)		chebi:35358		lincs	LSM-24587;	;formula	C23H30N2O3S2
chebi:34833				1,3,5-trimethylbenzene		sym-trimethylbenzene	Cc1cc(C)cc(C)c1	InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3	s-trimethylbenzene	1,3,5-Trimethylbenzene	Mesitylene	1,3,5-trimethylbenzene	C9H12	3,5-dimethyltoluene	AUHZEENZYGFFBQ-UHFFFAOYSA-N	120.19158		chebi:38641		wikipedia	Mesitylene;	;beilstein	906806;	;kegg	C14508;	;hmdb	HMDB41924;	;formula	C9H12;	;gmelin	2956;	;cas	108-67-8;	;reaxys	906806;	;pmid	16549407
chebi:86672				lignin cw compound-1017		DDPZFJAMTTYQRH-UKTHLTGXSA-N	InChI=1S/C27H28O9/c1-32-21-6-4-5-7-22(21)36-25(27(31)18-10-12-20(29)24(15-18)34-3)16-35-26(30)13-9-17-8-11-19(28)23(14-17)33-2/h4-15,25,27-29,31H,16H2,1-3H3/b13-9+	C27H28O9	496.173332476	COC1=CC=CC=C1OC(COC(\\C=C\\C=2C=CC(=C(C2)OC)O)=O)C(C=3C=CC(=C(C3)OC)O)O				formula	C27H28O9
chebi:97608				LSM-8987		ZFRPCBGONKGXGW-DDFCPOBKSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(28-15-8-9-16-29(28)35(32)4)27-14-7-6-11-24(27)21-42-30(22)19-34(3)43(39,40)26-13-10-12-25(17-26)41-5/h6-17,22-23,30,37H,18-21H2,1-5H3/t22-,23+,30+/m0/s1	C33H39N3O6S	605.747		chebi:46867		lincs	LSM-8987;	;formula	C33H39N3O6S
chebi:74042				2-[(3S)-3-amino-3-carboxypropyl]-L-histidine dizwitterion		C10H16N4O4	InChI=1S/C10H16N4O4/c11-6(9(15)16)1-2-8-13-4-5(14-8)3-7(12)10(17)18/h4,6-7H,1-3,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6-,7-/m0/s1	[NH3+][C@@H](CCc1ncc(C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=O	2-[(3S)-3-amino-3-carboxypropyl]-L-histidine zwitterion	CJCSNWWKPUXVRD-BQBZGAKWSA-N	(2S)-2-azaniumyl-4-{5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl}butanoate	256.25840		chebi:58031		formula	C10H16N4O4
chebi:122448				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3CCC3	DRBUEWBLJCFPHK-QZHFEQFPSA-N	372.459	InChI=1S/C21H28N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,10-11,14,16-19,24H,5,8-9,12-13H2,1H3,(H,22,25)(H,23,26)/t14-,17-,18-,19-/m0/s1	C21H28N2O4				lincs	LSM-33891;	;formula	C21H28N2O4
chebi:61782				beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp		beta-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose	Manpbeta1-2Manpalphal-2Man	(Man)3	InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17+,18-/m1/s1	UQBIAGWOJDEOMN-OBTQOVPTSA-N	504.43710	C18H32O16	OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	beta-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man	beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose				kegg	G01381;	;reaxys	5780434;	;formula	C18H32O16;	;pmid	1373405	3912042
chebi:16965		chebi:11422	chebi:19313	chebi:879		2,3-dihydrogossypetin		320.25098	C15H12O8	(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-2,3-dihydro-4H-chromen-4-one	InChI=1S/C15H12O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,13-14,16-20,22H/t13-,14+/m0/s1	2,3-Dihydrogossypetin	O[C@@H]1[C@H](Oc2c(O)c(O)cc(O)c2C1=O)c1ccc(O)c(O)c1	ZHPLPRUARZZBET-UONOGXRCSA-N		chebi:48024	chebi:48039	chebi:38744		wikipedia	Dihydrogossypetin;	;kegg	C03052;	;pmid	4146277	4198081;	;formula	C15H12O8;	;metacyc	23-DIHYDROGOSSYPETIN
chebi:31385				Celiprolol hydrochloride		Celiprolol hydrochloride	C20H33N3O4.HCl				cas	57470-78-7;	;kegg	D01741;	;formula	C20H33N3O4.HCl
chebi:88411				2-Methyl-3-hexanone		HIGGFWFRAWSMBR-UHFFFAOYSA-N	CCCC(C(C)C)=O	114.186	2-methylhexan-3-one	InChI=1S/C7H14O/c1-4-5-7(8)6(2)3/h6H,4-5H2,1-3H3	C7H14O		chebi:17087		hmdb	HMDB61896;	;pmid	17914780	21815692	23454028	12403304	24421258	12230250;	;formula	C7H14O
chebi:93152				2,6-ditert-butyl-4-(3-hydroxy-2,2-dimethylpropyl)phenol		CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC(C)(C)CO	InChI=1S/C19H32O2/c1-17(2,3)14-9-13(11-19(7,8)12-20)10-15(16(14)21)18(4,5)6/h9-10,20-21H,11-12H2,1-8H3	XLWJPQQFJNGUPA-UHFFFAOYSA-N	C19H32O2	292.457				lincs	LSM-3466;	;formula	C19H32O2
chebi:15460		chebi:273	chebi:10946	chebi:18625		trans-tetradec-11-enoyl-CoA		InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b6-5+/t24-,28-,29-,30+,34-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(11E)-tetradec-11-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	CC\\C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C35H60N7O17P3S	(E)-11-Tetradecenoyl-CoA	975.87516	WFGNMSCJASVFQK-XNKJMYHLSA-N	(11E)-Tetradecenoyl-CoA		chebi:52831		kegg	C06736;	;formula	C35H60N7O17P3S
chebi:93187				LSM-3511		C18H18N4O2S	KCFDEHUJFJKLQS-UHFFFAOYSA-N	354.428	InChI=1S/C18H18N4O2S/c23-14(20-7-3-4-8-20)11-22-13-6-2-1-5-12(13)15-16(22)17(24)21-9-10-25-18(21)19-15/h1-2,5-6H,3-4,7-11H2	C1CCN(C1)C(=O)CN2C3=CC=CC=C3C4=C2C(=O)N5CCSC5=N4				lincs	LSM-3511;	;formula	C18H18N4O2S
chebi:57291				3-oxopristanoyl-CoA(4-)		CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	NQFYRDGBRBDQQG-SVFBWJQPSA-J	1057.97400	3-oxopristanoyl-CoA	InChI=1S/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/p-4/t25?,26?,27?,29-,32-,33-,34+,38-/m1/s1	C40H66N7O18P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2,6,10,14-tetramethyl-3-oxopentadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}		chebi:68458		formula	C40H66N7O18P3S
chebi:39687				methyl 3-\{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl\}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]pyrazine-1(4H)-carboxylate		methyl 3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]pyrazine-1(4H)-carboxylate	[H]N(C(=O)C([H])([H])C1=C([H])N(C([H])=C([H])N1c1nc(nc([H])c1[H])-n1c([H])nc([H])c1[H])C(=O)OC([H])([H])[H])C([H])([H])c1c([H])c([H])c2OC([H])([H])Oc2c1[H]	C23H21N7O5	475.45702	InChI=1S/C23H21N7O5/c1-33-23(32)28-8-9-30(20-4-5-25-22(27-20)29-7-6-24-14-29)17(13-28)11-21(31)26-12-16-2-3-18-19(10-16)35-15-34-18/h2-10,13-14H,11-12,15H2,1H3,(H,26,31)	JBZQISRUGZHGRE-UHFFFAOYSA-N		chebi:25248		pdbechem	1PM;	;formula	C23H21N7O5
chebi:126708				[(3aS,4R,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(2-fluorophenyl)methanone		C1CN([C@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)Br)CO)C(=O)C4=CC=CC=C4F	405.261	FVYMDQNVOKPIEP-KKXDTOCCSA-N	C19H18BrFN2O2	InChI=1S/C19H18BrFN2O2/c20-11-5-6-16-14(9-11)18-13(17(10-24)22-16)7-8-23(18)19(25)12-3-1-2-4-15(12)21/h1-6,9,13,17-18,22,24H,7-8,10H2/t13-,17-,18-/m0/s1				lincs	LSM-38271;	;formula	C19H18BrFN2O2
chebi:112676				N-[4-(difluoromethylthio)phenyl]-5-[(2-hydroxy-5-methoxyphenyl)-oxomethyl]-2-imino-3-pyrancarboxamide		446.426	InChI=1S/C21H16F2N2O5S/c1-29-13-4-7-17(26)15(9-13)18(27)11-8-16(19(24)30-10-11)20(28)25-12-2-5-14(6-3-12)31-21(22)23/h2-10,21,24,26H,1H3,(H,25,28)	JOLCWSYBUSOJKF-UHFFFAOYSA-N	COC1=CC(=C(C=C1)O)C(=O)C2=COC(=N)C(=C2)C(=O)NC3=CC=C(C=C3)SC(F)F	C21H16F2N2O5S				lincs	LSM-24086;	;formula	C21H16F2N2O5S
chebi:69913				Euphodendrophane E, (rel)-		698.79640	InChI=1S/C38H50O12/c1-11-27(41)48-29-22(5)19-38(45)28(29)30(46-24(7)39)23(6)31(49-35(43)20(2)3)32(50-36(44)26-15-13-12-14-16-26)34(47-25(8)40)37(9,10)18-17-21(4)33(38)42/h12-18,20-22,28-32,34,45H,6,11,19H2,1-5,7-10H3/b18-17+/t21-,22+,28-,29+,30+,31+,32-,34-,38-/m1/s1	[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(O)C(=O)[C@H](C)\\C=C\\C(C)(C)[C@H](OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O	C38H50O12	AJDFLYUZLBJRGW-JGZNVUOESA-N				pmid	21707046;	;formula	C38H50O12
chebi:15840		chebi:7241	chebi:12486	chebi:21661	chebi:12585		N-acylneuraminic acid 9-phosphate		N-acylneuraminic acid 9-phosphates	374.21520	N-acylneuraminic acid 9-phosphate	N-Acylneuraminate 9-phosphate	C10H17NO12PR	[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC([*])=O)C(O)=O)[C@H](O)[C@H](O)COP(O)(O)=O				kegg	C01200;	;formula	C10H17NO12PR
chebi:101532				(2S,3S,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile		359.422	InChI=1S/C22H21N3O2/c23-13-19-21(17-10-8-16(9-11-17)15-5-1-2-6-15)20(14-26)25(19)22(27)18-7-3-4-12-24-18/h3-5,7-12,19-21,26H,1-2,6,14H2/t19-,20+,21+/m1/s1	C22H21N3O2	C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@@H]3C#N)C(=O)C4=CC=CC=N4)CO	MYJKJHLNWUIKMG-HKBOAZHASA-N				lincs	LSM-12895;	;formula	C22H21N3O2
chebi:105555				butanoic acid [2-oxo-2-(4-phenyldiazenylanilino)ethyl] ester		WOHVRQVPVZRUIK-UHFFFAOYSA-N	InChI=1S/C18H19N3O3/c1-2-6-18(23)24-13-17(22)19-14-9-11-16(12-10-14)21-20-15-7-4-3-5-8-15/h3-5,7-12H,2,6,13H2,1H3,(H,19,22)	C18H19N3O3	325.362	CCCC(=O)OCC(=O)NC1=CC=C(C=C1)N=NC2=CC=CC=C2				lincs	LSM-16918;	;formula	C18H19N3O3
chebi:9909				Urushiol III		InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3/b5-4+,8-7+	C21H32O2	Urushiol III	CCC\\C=C\\C\\C=C\\CCCCCCCc1cccc(O)c1O	3-(8,11-Pentadecadienyl)-1,2-benzenediol	316.478	RMTXUPIIESNLPW-AOSYACOCSA-N				cas	492-91-1;	;kegg	C10839;	;knapsack	C00002681;	;formula	C21H32O2
chebi:60047		chebi:62229		N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-)		InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63?/m1/s1	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	NEVJGTXBHJNFAZ-PSDVTIBRSA-L	2-(acetylamino)-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-glucopyranose	C63H103NO12P2	N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-)	1128.43890				pmid	18723618;	;formula	C63H103NO12P2
chebi:125075				N,N-dimethyl-4-[4-[(1S,5R)-3-(4-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzamide		C27H29N3O3S	SRCPPJJSYVFFAS-IQCGEYIDSA-N	InChI=1S/C27H29N3O3S/c1-18-4-14-23(15-5-18)34(32,33)30-16-24-26(25(17-30)28-24)21-10-6-19(7-11-21)20-8-12-22(13-9-20)27(31)29(2)3/h4-15,24-26,28H,16-17H2,1-3H3/t24-,25+,26?	CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C(=O)N(C)C	475.605		chebi:35358		lincs	LSM-36537;	;formula	C27H29N3O3S
chebi:126541				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		597.669	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	XJOPVLQFFGEWNL-ZTNZZFSWSA-N	C33H38F3N3O4	InChI=1S/C33H38F3N3O4/c1-22-18-39(23(2)21-40)32(42)17-26-16-28(37-31(41)15-24-7-5-4-6-8-24)13-14-29(26)43-30(22)20-38(3)19-25-9-11-27(12-10-25)33(34,35)36/h4-14,16,22-23,30,40H,15,17-21H2,1-3H3,(H,37,41)/t22-,23-,30+/m0/s1				lincs	LSM-38105;	;formula	C33H38F3N3O4
chebi:58765		chebi:133540		N-acetyl-L-citrullinate		216.21450	C8H14N3O4	N(2)-acetyl-L-citrulline	(2S)-2-acetamido-5-(carbamoylamino)pentanoate	CC(=O)N[C@@H](CCCNC(N)=O)C([O-])=O	WMQMIOYQXNRROC-LURJTMIESA-M	InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/p-1/t6-/m0/s1	N(2)-acetyl-N(5)-carbamoyl-L-ornithinate		chebi:59874		formula	C8H14N3O4
chebi:76089				6-O-(trans-4-coumaroyl)-beta-D-glucopyranose		C15H18O8	326.29860	6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranose	InChI=1S/C15H18O8/c16-9-4-1-8(2-5-9)3-6-11(17)22-7-10-12(18)13(19)14(20)15(21)23-10/h1-6,10,12-16,18-21H,7H2/b6-3+/t10-,12-,13+,14-,15-/m1/s1	6-O-(trans-4-coumaroyl)-beta-D-glucose	GKUSDFCBGXFHIL-FDGSXQGBSA-N	O[C@@H]1O[C@H](COC(=O)\\C=C\\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	6-(trans-4-coumaroyl)-beta-D-glucose		chebi:36087		reaxys	5101368;	;formula	C15H18O8
chebi:72498				fluorescein-DNP hapten		N[C@@H](CCCCNC(=S)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)N[C@@H](CCC(O)=O)C(=O)NCCCC[C@H](NC(=O)CCOCCOCC(=O)NC[C@H](Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O)C(N)=O	C54H63N11O20S	RUVMGUQBIFUPMM-VENZBCCWSA-N	1218.20500	InChI=1S/C54H63N11O20S/c55-37(5-1-3-19-58-54(86)60-29-7-11-33(36(23-29)52(75)76)48-34-12-9-31(66)25-43(34)85-44-26-32(67)10-13-35(44)48)50(73)63-40(15-16-47(70)71)51(74)57-18-4-2-6-39(49(56)72)62-45(68)17-20-83-21-22-84-28-46(69)59-27-41(53(77)78)61-38-14-8-30(64(79)80)24-42(38)65(81)82/h7-14,23-26,37,39-41,61,66H,1-6,15-22,27-28,55H2,(H2,56,72)(H,57,74)(H,59,69)(H,62,68)(H,63,73)(H,70,71)(H,75,76)(H,77,78)(H2,58,60,86)/t37-,39-,40-,41-/m0/s1	fluorescein-DNP	N(6)-(N(6)-{[3-carboxy-4-(6-hydroxy-3-oxo-3H-xanthen-9-yl)phenyl]carbamothioyl}-L-lysyl-L-alpha-glutamyl)-N(2)-(3-{2-[2-({(2S)-2-carboxy-2-[(2,4-dinitrophenyl)amino]ethyl}amino)-2-oxoethoxy]ethoxy}propanoyl)-L-lysinamide		chebi:46761		pmid	22877585;	;formula	C54H63N11O20S
chebi:94243				N2,N4-bis(3-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine		C16H12F2N6O2	358.303	InChI=1S/C16H12F2N6O2/c17-9-3-1-5-11(7-9)20-15-13(24(25)26)14(19)22-16(23-15)21-12-6-2-4-10(18)8-12/h1-8H,(H4,19,20,21,22,23)	RJFIAUUUBHTVMO-UHFFFAOYSA-N	C1=CC(=CC(=C1)F)NC2=NC(=NC(=C2[N+](=O)[O-])N)NC3=CC(=CC=C3)F				lincs	LSM-4866;	;formula	C16H12F2N6O2
chebi:97519				LSM-8898		XYLRKRISJMFHFX-ADZZIANESA-N	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20-,21+,22+/m0/s1	C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC	473.563		chebi:24995		lincs	LSM-8898;	;formula	C25H35N3O6
chebi:100153				4-chloro-N-[(2S,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide		UIWWHFNWICLZIF-QQMNAOGKSA-N	505.020	C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@H](CN(C)CC2=C(C=CC(=C2)F)F)OC	C23H31ClF2N2O4S	InChI=1S/C23H31ClF2N2O4S/c1-16(23(32-4)14-27(3)13-18-11-20(25)7-10-22(18)26)12-28(17(2)15-29)33(30,31)21-8-5-19(24)6-9-21/h5-11,16-17,23,29H,12-15H2,1-4H3/t16-,17-,23-/m0/s1		chebi:35358		lincs	LSM-11530;	;formula	C23H31ClF2N2O4S
chebi:51309				N(2)-succinyl-L-citrulline		C10H17N3O6	N-succinyl-L-citrulline	ZSZFGMMEPZVGMH-LURJTMIESA-N	NC(=O)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O	N(5)-carbamoyl-N(2)-(3-carboxypropanoyl)-L-ornithine	InChI=1S/C10H17N3O6/c11-10(19)12-5-1-2-6(9(17)18)13-7(14)3-4-8(15)16/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H3,11,12,19)/t6-/m0/s1	N(5)-carbamoyl-N(2)-(3-carboxylatopropanoyl)-L-ornithinate	275.25860				kegg	C18048;	;formula	C10H17N3O6
chebi:89327				3-Aminosalicylic acid		Desacetyleupaserrin	3-Amino-2-hydroxy-(9CI)benzoate	InChI=1S/C7H7NO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,8H2,(H,10,11)	3-Amino-2-hydroxy-benzoic acid	3-Amino-2-hydroxy-(9CI)benzoic acid	IQGMRVWUTCYCST-UHFFFAOYSA-N	Parasal	3-Amino-2-hydroxybenzoic acid	3-Amino-salicylic acid	C7H7NO3	OC(=O)C1=C(O)C(N)=CC=C1	3-amino-2-hydroxybenzoic acid	3-Amino-2-hydroxy-benzoate	Paser	3-Amino-(8CI)salicylate	3-Amino-salicylate	153.136	3-Amino-(8CI)salicylic acid	3-Amino-2-hydroxybenzoate	3-Amino Salicylic acid	3-Aminosalicylate	3-Amino Salicylate		chebi:24676		wikipedia	Paser;	;cas	570-23-0;	;hmdb	HMDB01972;	;pmid	19309105;	;formula	C7H7NO3
chebi:60094				sulfolipid-1(1-)		SL-1	6-O-[(2S,4S,6S,8S,10R,12R,14R,16R,17R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-2-O-sulfonato-alpha-D-glucopyranosyl 3-O-[(2S,4S,6S,8S,10R,12R,14R,16R,17R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-6-O-[(2S,4S,6S,8S,10S,12S,14S,16S)-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-2-O-hexadecanoyl-alpha-D-glucopyranoside	sulfolipid-1 anion	CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2OS([O-])(=O)=O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H]1O	C148H285O20S	2416.90000	InChI=1S/C148H286O20S/c1-29-33-37-41-45-49-53-57-61-62-66-70-74-78-82-109(5)86-110(6)87-111(7)88-112(8)89-115(11)94-120(16)100-126(22)105-131(27)145(156)162-108-136-139(153)141(166-146(157)132(28)106-127(23)101-122(18)96-117(13)91-114(10)93-119(15)98-124(20)103-129(25)134(150)84-80-76-72-68-64-59-55-51-47-43-39-35-31-3)143(165-137(151)85-81-77-73-69-65-60-56-52-48-44-40-36-32-4)148(164-136)167-147-142(168-169(158,159)160)140(154)138(152)135(163-147)107-161-144(155)130(26)104-125(21)99-121(17)95-116(12)90-113(9)92-118(14)97-123(19)102-128(24)133(149)83-79-75-71-67-63-58-54-50-46-42-38-34-30-2/h109-136,138-143,147-150,152-154H,29-108H2,1-28H3,(H,158,159,160)/p-1/t109-,110-,111-,112-,113+,114+,115-,116-,117-,118+,119+,120-,121-,122-,123+,124+,125-,126-,127-,128+,129+,130-,131-,132-,133+,134+,135+,136+,138+,139+,140-,141-,142+,143+,147+,148+/m0/s1	VVUBWEWWCKPWSI-XCRVQMKQSA-M		chebi:60117	chebi:58958		pmid	17592143;	;formula	C148H285O20S
chebi:51600				2-[4-(dimethylamino)styryl]-1-methylpyridinium iodide		C16H19IN2	[I-].CN(C)c1ccc(cc1)\\C=C\\c1cccc[n+]1C	2-[p-(dimethylamino)styryl]-1-methylpyridinium iodide	XPOIQAIBZGSIDD-UHFFFAOYSA-M	2-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-1-methylpyridinium iodide	2-{(E)-2-[4-(dimethylamino)phenyl]vinyl}-1-methylpyridinium iodide	2-(4-(dimethylamino)styryl)-1-methylpyridinium	DASPI	InChI=1S/C16H19N2.HI/c1-17(2)15-10-7-14(8-11-15)9-12-16-6-4-5-13-18(16)3;/h4-13H,1-3H3;1H/q+1;/p-1	2-Di-1-ASP	366.24001	2M2PM		chebi:32876		cas	2156-29-8;	;beilstein	3776369;	;formula	C16H19IN2
chebi:121957				2-cyano-N-[3-(1-imidazolyl)propyl]-3-(4-nitrophenyl)-2-propenamide		325.323	UMSNOTULUFNTKK-UHFFFAOYSA-N	C1=CC(=CC=C1C=C(C#N)C(=O)NCCCN2C=CN=C2)[N+](=O)[O-]	C16H15N5O3	InChI=1S/C16H15N5O3/c17-11-14(10-13-2-4-15(5-3-13)21(23)24)16(22)19-6-1-8-20-9-7-18-12-20/h2-5,7,9-10,12H,1,6,8H2,(H,19,22)		chebi:23247		lincs	LSM-33400;	;formula	C16H15N5O3
chebi:132538				fatty acid 20:1		free fatty acid 20:1	C(=O)(O)*	45.017	C20H38O2	FA 20:1		chebi:35366		formula	C20H38O2
chebi:85926				(14Z)-hexadecenoyl-CoA(4-)		InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h4-5,24-26,30-32,36,47-48H,6-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b5-4-/t26-,30-,31-,32+,36-/m1/s1	C37H60N7O17P3S	HIHIIKWURVKNRP-CTCHSOFBSA-J	(Z)-hexadec-14-enoyl-CoA(4-)	C\\C=C/CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	999.89700	(14Z)-hexadecenoyl-CoA	(Z)-hexadec-14-enoyl-coenzyme A(4-)	(14Z)-hexadecenoyl-coenzyme A(4-)		chebi:77331	chebi:83139		metacyc	CPD-17468;	;formula	C37H60N7O17P3S;	;pmid	18992816	17360547
chebi:67623				(+)-(7S,8S)-1',4-dihydroxy-3,3',5'-trimethoxy-7',8',9'-trinor-8,4'-oxyneolignan-7,9-diol		COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1c(OC)cc(O)cc1OC	C18H22O8	(1S,2S)-2-(4-hydroxy-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol	LFLJRVPKZONUDD-IRXDYDNUSA-N	366.36250	InChI=1S/C18H22O8/c1-23-13-6-10(4-5-12(13)21)17(22)16(9-19)26-18-14(24-2)7-11(20)8-15(18)25-3/h4-8,16-17,19-22H,9H2,1-3H3/t16-,17-/m0/s1		chebi:15734	chebi:35681	chebi:51681		pmid	21469695;	;formula	C18H22O8;	;reaxys	21559768
chebi:68218				aspergillusene A		234.33400	C15H22O2	NWPUHDAIOGMKFI-WUXMJOGZSA-N	InChI=1S/C15H22O2/c1-11(2)5-4-6-12(3)14-8-7-13(10-16)9-15(14)17/h6-9,11,16-17H,4-5,10H2,1-3H3/b12-6+	CC(C)CC\\C=C(/C)c1ccc(CO)cc1O	(E)-5-(hydroxymethyl)-2-(6'-methylhept-2'-en-2'-yl)phenol	5-(hydroxymethyl)-2-[(2E)-6-methylhept-2-en-2-yl]phenol		chebi:22743		pmid	21718031;	;formula	C15H22O2;	;reaxys	21708354
chebi:7032				Musca-aurin-II		InChI=1S/C18H16N2O10/c21-14-7-9(6-13(30-14)18(28)29)5-10(15(22)23)19-2-1-8-3-11(16(24)25)20-12(4-8)17(26)27/h1-3,6-7,10,12,20H,4-5H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/b8-1-,19-2-/t10-,12-/m0/s1	XWXLDVGDOHFZSG-XLBCKWNQSA-N	C18H16N2O10	420.328	Musca-aurin-II	OC(=O)[C@H](Cc1cc(oc(=O)c1)C(O)=O)\\N=C/C=C1C[C@H](NC(=C\\1)C(O)=O)C(O)=O				cas	12624-17-8;	;kegg	C08560;	;knapsack	C00001600;	;formula	C18H16N2O10
chebi:126928				1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(1-oxo-2-phenylethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-1-propanone		C29H35N3O4	CCC(=O)N1CC2(CCN(CC2)C(=O)CC3=CC=CC=C3)C4=C([C@@H]1CO)N(C5=C4C=CC(=C5)OC)C	HFOYOASHGVVYAC-DEOSSOPVSA-N	InChI=1S/C29H35N3O4/c1-4-25(34)32-19-29(12-14-31(15-13-29)26(35)16-20-8-6-5-7-9-20)27-22-11-10-21(36-3)17-23(22)30(2)28(27)24(32)18-33/h5-11,17,24,33H,4,12-16,18-19H2,1-3H3/t24-/m0/s1	489.607				lincs	LSM-38491;	;formula	C29H35N3O4
chebi:8006				Peptidoglycan(N-acetyl-D-glucosamine)		868.884	InChI=1S/C34H60N8O18/c1-13(28(49)42-19(12-56-36)31(52)41-18(8-6-7-9-35)30(51)38-14(2)32(53)54)37-29(50)15(3)57-27-23(40-17(5)46)33(55)58-21(11-44)26(27)60-34-22(39-16(4)45)25(48)24(47)20(10-43)59-34/h13-15,18-27,33-34,43-44,47-48,55H,6-12,35-36H2,1-5H3,(H,37,50)(H,38,51)(H,39,45)(H,40,46)(H,41,52)(H,42,49)(H,53,54)/t13-,14+,15+,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,33+,34-/m0/s1	C34H60N8O18	Peptideglycan(N-acetyl-D-glucosamine)	CKCOYJUVSJOCOA-DCHKRTDBSA-N	Peptidoglycan(N-acetyl-D-glucosamine)	C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CON)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O				kegg	C04394;	;formula	C34H60N8O18
chebi:29105		chebi:10113	chebi:49982	chebi:49972	chebi:27368		zinc(2+)		65.39000	[Zn++]	zinc(2+)	zinc cation	Zn	dietary zinc	Zn(2+)	Zn2+	zinc(2+) ion	Zn(II)	ZINC ION	zinc(II) cation	InChI=1S/Zn/q+2	PTFCDOFLOPIGGS-UHFFFAOYSA-N	zinc, ion (Zn2+)				cas	23713-49-7;	;pdbechem	ZN;	;kegg	C00038;	;gmelin	6869;	;formula	Zn
chebi:79316				glucosinolic acid		glucosinolic acids	C7H12NO9S2R	318.304	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/*		chebi:79313		formula	C7H12NO9S2R
chebi:65638				CJ-01		230.30220	[H][C@@]12Cc3c(C)coc3C(=O)[C@@]1(C)CCC=C2C	(4aS,8aS)-3,5,8a-trimethyl-4a,7,8,8a-tetrahydronaphtho[2,3-b]furan-9(4H)-one	C15H18O2	PJUXIGJXLKHONL-WFASDCNBSA-N	InChI=1S/C15H18O2/c1-9-5-4-6-15(3)12(9)7-11-10(2)8-17-13(11)14(15)16/h5,8,12H,4,6-7H2,1-3H3/t12-,15-/m0/s1		chebi:36130	chebi:76224	chebi:37407	chebi:51689		pmid	18451544;	;formula	C15H18O2
chebi:58472				beta-D-mannosyldiacetylchitobiosyldiphosphodolichol(2-)		1087.08580	beta-D-mannosyl-(1->4)-N,N'-diacetylchitobiosyldiphosphodolichol	C47H80N2O22P2				formula	C47H80N2O22P2
chebi:30414				diastatine		[At][At]	420.00000	diastatine	BSXAZQBJJWCDAY-UHFFFAOYSA-N	InChI=1S/At2/c1-2	At2				cas	31665-25-5;	;gmelin	122702;	;formula	At2
chebi:96911				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester		C24H35N5O6	IKCPXJXAZOQLMC-NJNPRVFISA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)N=N2)[C@H](C)CO	489.566	InChI=1S/C24H35N5O6/c1-17-12-29(18(2)15-30)23(31)6-5-11-28-13-19(25-26-28)16-34-22(17)14-27(3)24(32)35-21-9-7-20(33-4)8-10-21/h7-10,13,17-18,22,30H,5-6,11-12,14-16H2,1-4H3/t17-,18+,22+/m0/s1		chebi:24995		lincs	LSM-8290;	;formula	C24H35N5O6
chebi:117069				5-nitro-8-(1-pyrrolidinyl)quinoline		C13H13N3O2	DMERJCJHEOTUBG-UHFFFAOYSA-N	InChI=1S/C13H13N3O2/c17-16(18)11-5-6-12(15-8-1-2-9-15)13-10(11)4-3-7-14-13/h3-7H,1-2,8-9H2	C1CCN(C1)C2=C3C(=C(C=C2)[N+](=O)[O-])C=CC=N3	243.262				lincs	LSM-28516;	;formula	C13H13N3O2
chebi:99838				LSM-11217		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC(=NC=C4)N5CCOCC5)[C@@H](C)CO	587.710	IOQJCBWFRPGQBJ-JYUFKMNQSA-N	C33H41N5O5	InChI=1S/C33H41N5O5/c1-23-19-38(24(2)21-39)32(40)29-11-7-6-10-28(29)27-9-5-4-8-25(27)22-43-30(23)20-36(3)33(41)35-26-12-13-34-31(18-26)37-14-16-42-17-15-37/h4-13,18,23-24,30,39H,14-17,19-22H2,1-3H3,(H,34,35,41)/t23-,24-,30-/m0/s1		chebi:23665		lincs	LSM-11217;	;formula	C33H41N5O5
chebi:63668				abieta-7,13-dien-18,18-diol		abieta-7,13-dien-18,18-diol	[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)O)C(C)C	CPTVDNMRGYWJCH-ONCXSQPRSA-N	C20H32O2	InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-18,21-22H,5-6,8-11H2,1-4H3/t16-,17+,19+,20+/m0/s1	304.46690		chebi:63733		formula	C20H32O2
chebi:115170				N-[(5R,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		YNEIZQUEDXPWMX-VVBPWWLESA-N	C23H35N3O4	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3	417.543	InChI=1S/C23H35N3O4/c1-15-11-26(12-18-6-7-18)16(2)14-30-21-10-19(24-17(3)27)8-9-20(21)23(28)25(4)13-22(15)29-5/h8-10,15-16,18,22H,6-7,11-14H2,1-5H3,(H,24,27)/t15-,16+,22+/m1/s1		chebi:24995		lincs	LSM-26630;	;formula	C23H35N3O4
chebi:3901				cosyntropin		L-seryl-L-tyrosyl-L-seryl-L-methionyl-L-alpha-glutamyl-L-histidyl-L-phenylalanyl-L-arginyl-L-tryptophylglycyl-L-lysyl-L-prolyl-L-valylglycyl-L-lysyl-L-lysyl-L-arginyl-L-arginyl-L-prolyl-L-valyl-L-lysyl-L-valyl-L-tyrosyl-L-prolyline	ZOEFCCMDUURGSE-SQKVDDBVSA-N	tetracosactide	ATCH (1-24)	2933.43700	SYSMEHFRWGKPVGKKRRPVKVYP	adrenocorticotropic hormone 1-24	InChI=1S/C136H210N40O31S/c1-75(2)109(127(200)154-71-106(181)156-88(31-13-17-52-137)114(187)158-89(32-14-18-53-138)115(188)159-91(35-21-56-149-134(142)143)116(189)164-96(37-23-58-151-136(146)147)131(204)175-60-25-39-104(175)126(199)173-111(77(5)6)128(201)163-90(33-15-19-54-139)120(193)171-110(76(3)4)129(202)169-101(65-80-43-47-84(180)48-44-80)132(205)176-61-26-40-105(176)133(206)207)172-125(198)103-38-24-59-174(103)130(203)95(34-16-20-55-140)157-107(182)70-153-113(186)99(66-81-68-152-87-30-12-11-29-85(81)87)167-117(190)92(36-22-57-150-135(144)145)160-121(194)98(63-78-27-9-8-10-28-78)166-123(196)100(67-82-69-148-74-155-82)168-118(191)93(49-50-108(183)184)161-119(192)94(51-62-208-7)162-124(197)102(73-178)170-122(195)97(165-112(185)86(141)72-177)64-79-41-45-83(179)46-42-79/h8-12,27-30,41-48,68-69,74-77,86,88-105,109-111,152,177-180H,13-26,31-40,49-67,70-73,137-141H2,1-7H3,(H,148,155)(H,153,186)(H,154,200)(H,156,181)(H,157,182)(H,158,187)(H,159,188)(H,160,194)(H,161,192)(H,162,197)(H,163,201)(H,164,189)(H,165,185)(H,166,196)(H,167,190)(H,168,191)(H,169,202)(H,170,195)(H,171,193)(H,172,198)(H,173,199)(H,183,184)(H,206,207)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/t86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,109-,110-,111-/m0/s1	beta(1-24)-corticotrophin	Cosyntropin	corticotropin-(1-24)	SerTyrSerMetGluHisPheArgTrpGlyLysProValGlyLysLysArgArgProValLysValTyrPro	C136H210N40O31S	alpha(1-24)-corticotrophin	corticotropin-(1-24) tetracosapeptide	CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(O)=O		chebi:15841		cas	16960-16-0;	;drugbank	DB01284;	;kegg	D00284	C06926;	;formula	C136H210N40O31S
chebi:71355				beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc	InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)18(10(5-27)36-20(11)35)39-22-17(34)19(14(31)9(4-26)38-22)40-21-12(24-7(2)29)15(32)13(30)8(3-25)37-21/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19+,20-,21+,22+/m1/s1	GlcNAcbeta1-3Galbeta1-4GlcNAcbeta	GlcNAcb1-3Galb1-4GlcNAcb	586.54090	N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	C22H38N2O16	LJYGCZXFBOCZHA-XFZXOASTSA-N	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O				pmid	19443021	25568069;	;formula	C22H38N2O16;	;reaxys	8026360
chebi:66413				(2S),(2''S)-8,8''-5'-trihydroxy-7,7''-3,3''-4,4''-5''-heptamethoxy-5,5''-biflavan		(2S)-2-(3-hydroxy-4,5-dimethoxyphenyl)-5-[(2S)-8-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-5-yl]-7-methoxy-3,4-dihydro-2H-chromen-8-ol	InChI=1S/C37H40O12/c1-41-27-16-22(20-8-10-25(48-34(20)32(27)39)18-12-24(38)36(46-6)29(13-18)43-3)23-17-28(42-2)33(40)35-21(23)9-11-26(49-35)19-14-30(44-4)37(47-7)31(15-19)45-5/h12-17,25-26,38-40H,8-11H2,1-7H3/t25-,26-/m0/s1	(M/P),(2S),(2''S)-8,8''-5'-trihydroxy-7,7''-3,3''-4,4''-5''-heptamethoxy-5,5''-biflavan	BXMDPVWZQNENII-UIOOFZCWSA-N	676.70630	(2S,2'S)-2-(3-hydroxy-4,5-dimethoxyphenyl)-7,7'-dimethoxy-2'-(3,4,5-trimethoxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-5,5'-bichromene-8,8'-diol	C37H40O12	COc1cc(c2CC[C@H](Oc2c1O)c1cc(O)c(OC)c(OC)c1)-c1cc(OC)c(O)c2O[C@@H](CCc12)c1cc(OC)c(OC)c(OC)c1		chebi:72585		pmid	2045815;	;formula	C37H40O12
chebi:81985				Landomycin J		InChI=1S/C43H54O17/c1-16-10-21-12-24(46)36-38(34(21)23(45)11-16)42(52)35-22(44)6-7-28(37(35)41(36)51)58-32-14-26(48)43(20(5)56-32)60-33-15-29(40(50)19(4)55-33)59-30-9-8-27(17(2)53-30)57-31-13-25(47)39(49)18(3)54-31/h6-7,10-11,17-20,24-27,29-33,39-40,43-50H,8-9,12-15H2,1-5H3/t17-,18+,19+,20+,24+,25+,26+,27-,29+,30-,31-,32-,33-,39+,40+,43+/m0/s1	C[C@@H]1O[C@H](CC[C@@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1)O[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](Oc3ccc(O)c4C(=O)C5=C([C@H](O)Cc6cc(C)cc(O)c56)C(=O)c34)O[C@@H]2C)O[C@H](C)[C@H]1O	JWAZCKHSPQPXAH-PUUBMBOKSA-N	842.87870	C43H54O17				kegg	C18824;	;formula	C43H54O17
chebi:27702		chebi:348	chebi:18693		(R)-norlaudanosoline		287.31050	Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc23)cc1O	ABXZOXDTHTTZJW-GFCCVEGCSA-N	(R)-Tetrahydropapaveroline	(1R)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol	(R)-Norlaudanosoline	C16H17NO4	InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m1/s1		chebi:28770		beilstein	4710747;	;kegg	C06351;	;formula	C16H17NO4
chebi:121711				1-(2-methylpropyl)-3-(4-phenoxyphenyl)thiourea		CMJMBPUZPUWRII-UHFFFAOYSA-N	InChI=1S/C17H20N2OS/c1-13(2)12-18-17(21)19-14-8-10-16(11-9-14)20-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H2,18,19,21)	300.420	CC(C)CNC(=S)NC1=CC=C(C=C1)OC2=CC=CC=C2	C17H20N2OS		chebi:35618		lincs	LSM-33154;	;formula	C17H20N2OS
chebi:90997				alvocidib(1+)		C=12OC(=CC(C1C(=CC(=C2[C@@H]3[C@@H](C[NH+](CC3)C)O)O)O)=O)C4=C(C=CC=C4)Cl	BIIVYFLTOXDAOV-YVEFUNNKSA-O	(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-3-hydroxy-1-methylpiperidinium	InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/p+1/t12-,17+/m0/s1	C21H21ClNO5	402.849				formula	C21H21ClNO5
chebi:49242				(E)-alpha-bisabolene		(9E)-bisabola-4,7(11),9-triene	4-[(1E)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7+	CC(C)=CC\\C=C(/C)C1CCC(C)=CC1	YHBUQBJHSRGZNF-VGOFMYFVSA-N	C15H24	204.35106		chebi:49240		beilstein	2208811;	;formula	C15H24
chebi:122694				(4R,7R,8R)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		484.611	InChI=1S/C22H36N4O6S/c1-7-10-23-22(28)26-12-15(2)20(31-5)13-25(4)21(27)18-11-17(24-33(6,29)30)8-9-19(18)32-14-16(26)3/h8-9,11,15-16,20,24H,7,10,12-14H2,1-6H3,(H,23,28)/t15-,16-,20+/m1/s1	FSCFODAWIHEFCQ-QINHECLXSA-N	CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C	C22H36N4O6S		chebi:24995		lincs	LSM-34137;	;formula	C22H36N4O6S
chebi:36926		chebi:13921	chebi:11531		but-2-enoyl-CoA		S-But-2-enoylcoenzyme A	trans-But-2-enoyl-CoA	C25H40N7O17P3S	InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1	2-Butenoyl-CoA	835.60936	CC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	But-2-enoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(but-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	Crotonyl-CoA	KFWWCMJSYSSPSK-CITAKDKDSA-N		chebi:22961		cas	992-67-6;	;kegg	C00877;	;formula	835.60936	C25H40N7O17P3S
chebi:152				(+)-neodihydrocarveol		InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1	C[C@@H]1CC[C@H](C[C@@H]1O)C(C)=C	(1S,2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol	(1R,2S,4R)-Neo-dihydrocarveol	(1R,2S,4R)-p-menth-8-en-2-ol	C10H18O	154.24932	(1R,2S,4R)-neodihydrocarveol	KRCZYMFUWVJCLI-BBBLOLIVSA-N	(1S,2R,5R)-5-isopropenyl-2-methylcyclohexanol		chebi:50215		cas	20549-48-8;	;kegg	C11397;	;formula	C10H18O;	;lipid_maps_instance	LMPR0102090032;	;beilstein	2205769;	;reaxys	2205769;	;knapsack	C00030810
chebi:58612				(+-)-5-[3-(tert-butylammonio)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one(1+)		InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1	CC(C)(C)[NH2+]CC(O)COc1cccc2C(=O)CCCc12	IXHBTMCLRNMKHZ-UHFFFAOYSA-O	bunolol	292.39320	N-tert-butyl-2-hydroxy-3-[(5-oxo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propan-1-aminium	C17H26NO3				formula	C17H26NO3
chebi:120671				8-chloro-7-[2-(4-methoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione		362.768	InChI=1S/C16H15ClN4O4/c1-19-13-12(14(23)20(2)16(19)24)21(15(17)18-13)8-11(22)9-4-6-10(25-3)7-5-9/h4-7H,8H2,1-3H3	C16H15ClN4O4	KSOGSVFKYBCNOA-UHFFFAOYSA-N	CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Cl)CC(=O)C3=CC=C(C=C3)OC		chebi:76224		lincs	LSM-32113;	;formula	C16H15ClN4O4
chebi:30511				molybdenum(5+)		Molybdenum, ion (Mo5+)	molybdenum(V) cation	Mo(5+)	95.94000	UMOJXGMTIHBUTN-UHFFFAOYSA-N	[Mo+5]	molybdenum(5+) ion	molybdenum(5+)	InChI=1S/Mo/q+5	Mo		chebi:37239		cas	22541-84-0;	;gmelin	17731;	;formula	Mo
chebi:29733				dTDP-L-olivose		dTDP-L-olivose	InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9-,10-,11+,12+,13+,14-/m0/s1	C[C@@H]1O[C@@H](C[C@H](O)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	C16H26N2O14P2	GLUZBIYLBPDBPE-LITXJTQSSA-N	532.331				kegg	C11920;	;formula	C16H26N2O14P2
chebi:32704				L-tryptophanium		QIVBCDIJIAJPQS-VIFPVBQESA-O	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(O)=O	C11H13N2O2	L-tryptophanium	205.23320	L-tryptophan cation	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1/t9-/m0/s1	(1S)-1-carboxy-2-(1H-indol-3-yl)ethanaminium		chebi:32728		formula	C11H13N2O2
chebi:106138				N-[[(2R,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		C18H26BrN3O5	SBYAEQQHLNEWQQ-XUJVJEKNSA-N	InChI=1S/C18H26BrN3O5/c1-11-7-22(12(2)9-23)18(25)14-5-13(19)6-20-17(14)27-15(11)8-21(3)16(24)10-26-4/h5-6,11-12,15,23H,7-10H2,1-4H3/t11-,12+,15+/m1/s1	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)COC)Br)[C@@H](C)CO	444.320		chebi:35618		lincs	LSM-17499;	;formula	C18H26BrN3O5
chebi:85456				O-hydroxyhexadecenoyl-L-carnitine		C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O	O-hydroxyhexadecenoyl-(R)-carnitines	413.59120	O-hydroxyhexadecenoyl-L-carnitines	O-hydroxyhexadecenoyl-(R)-carnitine	C23H43NO5		chebi:75659	chebi:86033		formula	C23H43NO5
chebi:131881				(E)-SB-590885		(E)-SB 590885	C/1CC2=C(\\C1=N\\O)C=CC(=C2)C=3N=C(NC3C=4C=CN=CC4)C5=CC=C(C=C5)OCCN(C)C	(1E)-N-{5-[2-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(pyridin-4-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-1-ylidene}hydroxylamine	(E)-SB590885	453.537	MLSAQOINCGAULQ-QFMPWRQOSA-N	InChI=1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30)/b31-24+	C27H27N5O2		chebi:131880		reaxys	15567360;	;formula	C27H27N5O2
chebi:4814				eprosartan		(E)-2-butyl-1-(p-carboxybenzyl)-alpha-2-thenylimidazole-5-acrylic acid	(E)-3-[2-n-butyl-1-{(4-carboxyphenyl)methyl}-1H-imidazol-5-yl]-2-(2-thienyl)methyl-2-propenoic acid	eprosartan	424.51300	OROAFUQRIXKEMV-LDADJPATSA-N	C23H24N2O4S	Eprosartan	4-({2-butyl-5-[(1E)-2-carboxy-3-(2-thienyl)prop-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid	(E)-alpha{[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazole-5-yl]methylene}-2-thiopheneproprionic acid	CCCCc1ncc(\\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O	InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+		chebi:35692		wikipedia	Eprosartan;	;beilstein	4338002;	;kegg	D04040	C07467;	;formula	C23H24N2O4S;	;patent	EP403159	US5185351;	;cas	133040-01-4;	;drugbank	DB00876;	;reaxys	4338002
chebi:40836		chebi:40832	chebi:36694		5alpha-androstane-3beta,17alpha-diol		[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2	C19H32O2	5-ALPHA-ANDROSTANE-3-BETA,17-ALPHA-DIOL	CBMYJHIOYJEBSB-MFXFBURESA-N	292.45618	5alpha-androstane-3beta,17alpha-diol	InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17+,18-,19-/m0/s1		chebi:27727	chebi:36836		beilstein	2559487;	;drugbank	DB03926;	;pdbechem	AON;	;formula	C19H32O2	292.45618
chebi:60424				dicetyl hydrogen phosphate		RNPXCFINMKSQPQ-UHFFFAOYSA-N	Dicetylphosphoric acid	Dicetylphosphate	Dicetyl phosphate	1-Hexadecanol hydrogen phosphate	dihexadecyl hydrogen phosphate	C32H67O4P	Bis(hexadecyl) phosphate	Dihexadecyl phosphate	546.84570	Di-n-hexadecyl phosphate	CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC	Dihexadecyl hydrogen phosphate	DCP	Phosphoric acid dihexadecyl ester	dipalmityl hydrogen phosphate	dipalmityl phosphate	InChI=1S/C32H67O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,33,34)				beilstein	1717117;	;cas	2197-63-9;	;gmelin	2745107;	;pmid	1602135;	;formula	C32H67O4P
chebi:116622				2-cinnamylidene-6-methoxy-3,4-dihydronaphthalen-1-one		290.356	MLILABITTOVKMW-UHFFFAOYSA-N	C20H18O2	COC1=CC2=C(C=C1)C(=O)C(=CC=CC3=CC=CC=C3)CC2	InChI=1S/C20H18O2/c1-22-18-12-13-19-17(14-18)11-10-16(20(19)21)9-5-8-15-6-3-2-4-7-15/h2-9,12-14H,10-11H2,1H3				lincs	LSM-28077;	;formula	C20H18O2
chebi:5857				Ibutilide fumarate		Ibutilide fumarate	Corvert (TN)	2C20H36N2O3S.C4H4O4				cas	122647-32-9;	;kegg	D00648;	;formula	2C20H36N2O3S.C4H4O4
chebi:100213				2-[(2R,4aS,12aR)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide		InChI=1S/C30H32ClN3O6S/c1-19(20-6-4-3-5-7-20)32-29(35)17-23-11-14-26-28(40-23)18-39-27-15-10-22(16-25(27)30(36)34(26)2)33-41(37,38)24-12-8-21(31)9-13-24/h3-10,12-13,15-16,19,23,26,28,33H,11,14,17-18H2,1-2H3,(H,32,35)/t19-,23+,26-,28-/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]3[C@@H](O2)COC4=C(C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)Cl)C(=O)N3C	UIBIEJVTTJAUBZ-OKWYHVSVSA-N	C30H32ClN3O6S	598.112		chebi:35358		lincs	LSM-11590;	;formula	C30H32ClN3O6S
chebi:125009				LSM-36471		296.407	InChI=1S/C19H24N2O/c1-2-4-13-7-9-14(10-8-13)18-16-11-21(12-17(18)20-16)19(22)15-5-3-6-15/h2,4,7-10,15-18,20H,3,5-6,11-12H2,1H3/t16-,17+,18?	C19H24N2O	SOWLUFZCEZLFQE-JWTNVVGKSA-N	CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)C(=O)C4CCC4				lincs	LSM-36471;	;formula	C19H24N2O
chebi:28527		chebi:26585	chebi:45398	chebi:8923		rutin		IKGXIBQEEMLURG-NVPNHPEKSA-N	InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1	Quercetin-3-rutinoside	Rutoside	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	3-Rutinosyl quercetin	Phytomelin	3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one	C27H30O16	Quercetin 3-rutinoside	Rutin	3-Rhamnoglucosylquercetin	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	610.51750				wikipedia	Rutin;	;lincs	LSM-2457;	;kegg	D00190	D08499	C05625;	;formula	C27H30O16;	;cas	153-18-4;	;metacyc	RUTIN;	;knapsack	C00005413;	;reaxys	75455;	;beilstein	75455;	;hmdb	HMDB03249;	;drugbank	DB01698;	;pmid	20701244	15601236
chebi:73252				gibberellin A4 methyl ester		[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(=O)OC)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O	methyl GA4	346.41740	XBDTWBSMNXMGIJ-ZTVWUKKDSA-N	InChI=1S/C20H26O5/c1-10-8-19-9-11(10)4-5-12(19)20-7-6-13(21)18(2,17(23)25-20)15(20)14(19)16(22)24-3/h11-15,21H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15-,18-,19+,20-/m1/s1	MeGA4	C20H26O5	GA4 methyl ester	O-methyl gibberellin A4	methyl gibberellin A4	methyl (1S,2S,4aR,4bR,7R,9aR,10S,10aR)-2-hydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylate	methyl 2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate		chebi:73268	chebi:25000	chebi:25248		pmid	17220201;	;metacyc	CPD-12332;	;formula	C20H26O5;	;reaxys	50036
chebi:17516		chebi:22935	chebi:13920	chebi:3226		but-1-ene-1,2,4-tricarboxylic acid		Homo-cis-aconitate	C7H8O6	OC(=O)CC\\C(=C\\C(O)=O)C(O)=O	cis-Homoaconitate	(1Z)-but-1-ene-1,2,4-tricarboxylic acid	BJYPZFUWWJSAKC-ARJAWSKDSA-N	InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/b4-3-	(Z)-1,2,4-But-1-enetricarboxylic acid	But-1-ene-1,2,4-tricarboxylate	cis-homoaconitic acid	188.13480		chebi:27093		kegg	C04002;	;formula	C7H8O6
chebi:68883				kaempferol 3-O-alpha-L-rhamnopyranosyl-7-O-alpha-L-rhamnopyranoside		lespenephryl	lespenephril	lespedin	kaempferol 3,7-dirhamnoside	kaempferol-3,7-O-alpha-L-dirhamnoside	C27H30O14	578.51870	3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-deoxy-alpha-L-mannopyranoside	Kaempferol-dirhamnoside	kaempferol 3,7-bisrhamnoside	InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1	C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O	kaempferitrin	PUPKKEQDLNREIM-QNSQPKOQSA-N	3,7-bis((6-deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	Lespenefril		chebi:27848		wikipedia	Kaempferitrin;	;kegg	C16981;	;hmdb	HMDB37438;	;formula	C27H30O14;	;lipid_maps_instance	LMPK12111865;	;cas	482-38-2;	;pmid	23365474	14882347	22014228;	;reaxys	73958
chebi:28397		chebi:10480	chebi:23301		cis-4-hydroxy-L-proline		L-cis-4-hydroxyproline	131.12990	cis-4-Hydroxy-L-proline	O[C@@H]1CN[C@@H](C1)C(O)=O	(2S,4S)-4-hydroxy-2-pyrrolidinecarboxylic acid	allo-4-hydroxy-L-proline	C5H9NO3	4-cis-L-hydroxyproline	L-allo-hydroxyproline	PMMYEEVYMWASQN-IMJSIDKUSA-N	InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1	(4S)-4-hydroxy-L-proline		chebi:20392	chebi:83822		beilstein	81440;	;pdbechem	HZP;	;kegg	C01015;	;formula	C5H9NO3;	;cas	618-27-9;	;pmid	22770225;	;reaxys	81440
chebi:114149				(2R)-2-[(4S,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C30H36N2O7S/c1-20-15-32(21(2)18-33)40(34,35)30-12-10-23(24-7-5-6-8-25(24)36-4)14-28(30)39-29(20)17-31(3)16-22-9-11-26-27(13-22)38-19-37-26/h5-14,20-21,29,33H,15-19H2,1-4H3/t20-,21+,29+/m0/s1	568.683	YWADXHNDBHGHLS-BNJCFXFUSA-N	C30H36N2O7S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO				lincs	LSM-25580;	;formula	C30H36N2O7S
chebi:125669				3-[2-(4-aminophenyl)ethyl]-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one		514.635	OFOJSVPHSJPGKK-UHFFFAOYSA-N	C31H35FN4O2	C1CN(CCC12C(=O)N(CN2C3=CC=CC=C3)CCC4=CC=C(C=C4)N)CCCC(=O)C5=CC=C(C=C5)F	InChI=1S/C31H35FN4O2/c32-26-12-10-25(11-13-26)29(37)7-4-19-34-21-17-31(18-22-34)30(38)35(20-16-24-8-14-27(33)15-9-24)23-36(31)28-5-2-1-3-6-28/h1-3,5-6,8-15H,4,7,16-23,33H2		chebi:76224		lincs	LSM-37236;	;formula	C31H35FN4O2
chebi:110166				2-(2,4-dichlorophenoxy)acetic acid octan-2-yl ester		CCCCCCC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl	GJNVTNDAZUATRV-UHFFFAOYSA-N	333.251	C16H22Cl2O3	InChI=1S/C16H22Cl2O3/c1-3-4-5-6-7-12(2)21-16(19)11-20-15-9-8-13(17)10-14(15)18/h8-10,12H,3-7,11H2,1-2H3		chebi:25384		lincs	LSM-21595;	;formula	C16H22Cl2O3
chebi:97961				1-[(2S,3S)-4-[(3-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea		InChI=1S/C23H31ClFN3O5S/c1-16(13-28(17(2)15-29)23(30)26-21-11-6-5-10-20(21)25)22(33-4)14-27(3)34(31,32)19-9-7-8-18(24)12-19/h5-12,16-17,22,29H,13-15H2,1-4H3,(H,26,30)/t16-,17+,22+/m0/s1	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@@H](CN(C)S(=O)(=O)C2=CC(=CC=C2)Cl)OC	C23H31ClFN3O5S	516.028	QUGGTUJVTWBVOW-GSHUGGBRSA-N		chebi:35358		lincs	LSM-9340;	;formula	C23H31ClFN3O5S
chebi:51691				apalcillin		apalcillin	6beta-{(2R)-2-[(4-hydroxy-1,5-naphthyridin-3-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid	apalcillinum	C25H23N5O6S	apalcilline	521.54622	XMQVYNAURODYCQ-SLFBBCNNSA-N	apalcilina	(2S,5R,6R)-6-{[(2R)-2-{[(4-hydroxy-1,5-naphthyridin-3-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t15-,17-,19+,23-/m1/s1	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c1cnc2cccnc2c1O)c1ccccc1)C(O)=O		chebi:17334		beilstein	6494943	6030446;	;cas	63469-19-2;	;formula	C25H23N5O6S
chebi:33178				1H-isoindole		LFHLEABTNIQIQO-UHFFFAOYSA-N	C8H7N	117.14792	C1N=Cc2ccccc12	InChI=1S/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-5H,6H2	1H-isoindole		chebi:35582		beilstein	636123;	;gmelin	774198;	;formula	C8H7N
chebi:52330				glycerophosphatidylethanolamine		2-aminoethyl 2,3-dihydroxypropyl hydrogen phosphate	[H]C(O)(CO)COP(O)(=O)OCCN	C5H14NO6P	JZNWSCPGTDBMEW-UHFFFAOYSA-N	Glycerophosphorylethanolamine	sn-Glycerol-3-phosphoethanolamine	215.14150	InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)				cas	1190-00-7;	;beilstein	1785319;	;formula	C5H14NO6P
chebi:100259				(2S,3R,4S)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide		C21H22FN3O2	CCCNC(=O)N1[C@@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CC=CC=C3F)CO	NYKFFZXKZNVNOG-VAMGGRTRSA-N	367.417	InChI=1S/C21H22FN3O2/c1-2-11-24-21(27)25-18(12-23)20(19(25)13-26)15-9-7-14(8-10-15)16-5-3-4-6-17(16)22/h3-10,18-20,26H,2,11,13H2,1H3,(H,24,27)/t18-,19-,20-/m1/s1				lincs	LSM-11634;	;formula	C21H22FN3O2
chebi:98554				2-[(3R,6aR,8S,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(3-morpholin-4-ylpropyl)acetamide		475.579	C25H37N3O6	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC=CC=C3)O)O[C@@H]1CC(=O)NCCCN4CCOCC4	InChI=1S/C25H37N3O6/c29-20-16-28(25(31)19-5-2-1-3-6-19)22-8-7-21(34-23(22)18-33-17-20)15-24(30)26-9-4-10-27-11-13-32-14-12-27/h1-3,5-6,20-23,29H,4,7-18H2,(H,26,30)/t20-,21+,22-,23+/m1/s1	AMMWEOQELITDAS-ACESQOTJSA-N		chebi:22702		lincs	LSM-9933;	;formula	C25H37N3O6
chebi:86067				O-(hydroxytetradecenoyl)carnitine		O-(hydroxytetradecenoyl)carnitines	C[N+](C)(C)CC(CC([O-])=O)OC([*])=O	hydroxytetradecenoylcarnitine	C21H39NO5	385.53810	hydroxytetradecenoylcarnitines		chebi:17387		formula	C21H39NO5
chebi:81254				Cinncassiol E		CC(C)[C@]12C[C@@]3(O)[C@]4(C)C1C1(O)O[C@](O)([C@]5(O)[C@H](C)CC[C@]45O)[C@@]3(O)[C@]1(C)O2	C20H30O8	InChI=1S/C20H30O8/c1-9(2)14-8-16(22)12(4)11(14)18(24)13(5,27-14)19(16,25)20(26,28-18)17(23)10(3)6-7-15(12,17)21/h9-11,21-26H,6-8H2,1-5H3/t10-,11?,12+,13-,14+,15+,16-,17+,18?,19-,20-/m1/s1	398.44740	KFWCNRCQYZWAFT-DEOAXKMISA-N				kegg	C17659;	;formula	C20H30O8
chebi:128247				N-[(3R,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		XJDNFUDAKLJUOC-ZQPSKXNCSA-N	660.867	InChI=1S/C34H52N4O7S/c1-25-22-38(26(2)24-39)34(41)30-21-28(35-33(40)16-12-19-36(4)5)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-37(6)46(42,43)29-14-8-7-9-15-29/h7-9,14-15,17-18,21,25-27,32,39H,10-13,16,19-20,22-24H2,1-6H3,(H,35,40)/t25-,26+,27-,32-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3	C34H52N4O7S		chebi:24995		lincs	LSM-39802;	;formula	C34H52N4O7S
chebi:133181				N-acetyl-1-methyl-L-histidine		OC(=O)[C@@H](NC(=O)C)CC=1N=CN(C1)C	211.218	C9H13N3O3	N-acetyl-1-methyl-L-histidine	N-acetyl-1-methylhistidine	InChI=1S/C9H13N3O3/c1-6(13)11-8(9(14)15)3-7-4-12(2)5-10-7/h4-5,8H,3H2,1-2H3,(H,11,13)(H,14,15)/t8-/m0/s1	GVRCKHXHWSYDEF-QMMMGPOBSA-N		chebi:21545	chebi:84076		reaxys	8315946;	;formula	C9H13N3O3;	;pmid	26317986	1400766	24625756
chebi:26447				pyrimidinemonocarboxylic acid		pyrimidinemonocarboxylic acids		chebi:78574	chebi:25384		formula	
chebi:96466				N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		KCOGFDLBSVUITM-NPPFBWRTSA-N	498.576	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)CN4CCOCC4)[C@@H](C)CO	C25H34N6O5	InChI=1S/C25H34N6O5/c1-17-12-31(18(2)15-32)25(34)21-8-19(20-9-26-16-27-10-20)11-28-24(21)36-22(17)13-29(3)23(33)14-30-4-6-35-7-5-30/h8-11,16-18,22,32H,4-7,12-15H2,1-3H3/t17-,18-,22+/m0/s1				lincs	LSM-7845;	;formula	C25H34N6O5
chebi:89754				TG(16:0/18:0/18:2(9Z,12Z))[iso6]		InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,52H,4-15,17-18,20-24,26,28-51H2,1-3H3/b19-16-,27-25-/t52-/m1/s1	(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate	Triacylglycerol	TG(16:0/18:0/18:2w6)	TG(16:0/18:0/18:2)	TAG(52:2)	859.397	TG(52:2)	Tracylglycerol(52:2)	O(C(=O)CCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC	Tracylglycerol(16:0/18:0/18:2n6)	TAG(16:0/18:0/18:2w6)	TAG(16:0/18:0/18:2n6)	TAG(16:0/18:0/18:2)	TG(16:0/18:0/18:2n6)	C55H102O6	MDCUASFVKLEFPW-AXYZMXSISA-N	Tracylglycerol(16:0/18:0/18:2)	Tracylglycerol(16:0/18:0/18:2w6)	1-Palmitoyl-2-stearoyl-3-linoleoyl-glycerol	Triglyceride		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05369;	;metacyc	Triacylglycerols;	;formula	C55H102O6;	;pmid	20671299
chebi:117994				N-[2-[(2R,5S,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide		UXNIMKIHWHNNEY-HYVNUMGLSA-N	C1C[C@@H]([C@H](O[C@H]1CCNC(=O)C2CC2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	InChI=1S/C18H25FN2O5S/c19-13-2-1-3-15(10-13)27(24,25)21-16-7-6-14(26-17(16)11-22)8-9-20-18(23)12-4-5-12/h1-3,10,12,14,16-17,21-22H,4-9,11H2,(H,20,23)/t14-,16+,17-/m1/s1	400.467	C18H25FN2O5S				lincs	LSM-29443;	;formula	C18H25FN2O5S
chebi:121171				LSM-32614		InChI=1S/C23H20N6O3/c1-31-11-10-28-14-24-21-19(23(28)30)20-22(27-18-9-4-3-8-17(18)26-20)29(21)25-13-15-6-5-7-16(12-15)32-2/h3-9,12-14H,10-11H2,1-2H3	C23H20N6O3	COCCN1C=NC2=C(C1=O)C3=NC4=CC=CC=C4N=C3N2N=CC5=CC(=CC=C5)OC	YMAKJOSGQZUPOZ-UHFFFAOYSA-N	428.444				lincs	LSM-32614;	;formula	C23H20N6O3
chebi:121609				4-[4-[2-hydroxy-3-(4-morpholinyl)propoxy]phenyl]benzonitrile		C20H22N2O3	C1COCCN1CC(COC2=CC=C(C=C2)C3=CC=C(C=C3)C#N)O	InChI=1S/C20H22N2O3/c21-13-16-1-3-17(4-2-16)18-5-7-20(8-6-18)25-15-19(23)14-22-9-11-24-12-10-22/h1-8,19,23H,9-12,14-15H2	WQKZIQOVSHBBLN-UHFFFAOYSA-N	338.401		chebi:18379		lincs	LSM-33052;	;formula	C20H22N2O3
chebi:32170				sultamicillin tosylate		[H+].Cc1ccc(cc1)S([O-])(=O)=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@@]2([H])S(=O)(=O)C1(C)C	Sultamicillin tosilate	C25H30N4O9S2.C7H8O3S	FFCSPKNZHGIDQM-CGAOXQFVSA-N	766.85900	InChI=1S/C25H30N4O9S2.C7H8O3S/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18;1-6-2-4-7(5-3-6)11(8,9)10/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31);2-5H,1H3,(H,8,9,10)/t14-,15-,16-,17+,18+,21-;/m1./s1	Sultamicillin tosylate	C32H38N4O12S3				cas	83105-70-8;	;kegg	C13129;	;formula	C25H30N4O9S2.C7H8O3S	C32H38N4O12S3
chebi:59342				Brucella sp. O-PS A-antigen		C15H25N2O8	361.36760	poly[alpha-(1->2)-4,6-dideoxy-4-formamido-D-mannopyranose]	Brucella species O-PS A-antigen				pmid	2474505;	;formula	C15H25N2O8
chebi:104349				(4S,7R,8R)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		484.611	VUTYSYZKXJFCMD-GUXCAODWSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	InChI=1S/C22H36N4O6S/c1-14(2)23-22(28)26-11-15(3)20(31-6)12-25(5)21(27)18-10-17(24-33(7,29)30)8-9-19(18)32-13-16(26)4/h8-10,14-16,20,24H,11-13H2,1-7H3,(H,23,28)/t15-,16+,20+/m1/s1	C22H36N4O6S		chebi:24995		lincs	LSM-15714;	;formula	C22H36N4O6S
chebi:111332				N-[(2S)-3-(1H-indol-3-yl)-1-[(3-methoxy-5-nitro-4-oxo-1-cyclohexa-2,5-dienylidene)methylhydrazo]-1-oxopropan-2-yl]carbamic acid 2-methylpropyl ester		CC(C)COC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NNC=C3C=C(C(=O)C(=C3)OC)[N+](=O)[O-]	497.501	KXYRICUOIGNZDX-IBGZPJMESA-N	InChI=1S/C24H27N5O7/c1-14(2)13-36-24(32)27-19(10-16-12-25-18-7-5-4-6-17(16)18)23(31)28-26-11-15-8-20(29(33)34)22(30)21(9-15)35-3/h4-9,11-12,14,19,25-26H,10,13H2,1-3H3,(H,27,32)(H,28,31)/t19-/m0/s1	C24H27N5O7				lincs	LSM-22788;	;formula	C24H27N5O7
chebi:69963				(-)-rel-acora-2,4(14),8-trien-15-oic acid		C15H20O2	232.31810	NNQORNHPOYUTFB-ZFWWWQNUSA-N	rel-(1R,5S)-1-Isopropyl-4-methylenespiro[4.5]deca-2,7-diene-8-carboxylic acid	InChI=1S/C15H20O2/c1-10(2)13-5-4-11(3)15(13)8-6-12(7-9-15)14(16)17/h4-6,10,13H,3,7-9H2,1-2H3,(H,16,17)/t13-,15-/m0/s1	CC(C)[C@@H]1C=CC(=C)[C@]11CCC(=CC1)C(O)=O		chebi:51689	chebi:47985		pmid	21226514;	;formula	C15H20O2
chebi:50214				pizotifen maleate		C23H25NO4S	411.51400	4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidinium (2Z)-3-carboxybut-2-enoate	OC(=O)\\C=C/C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2sccc12	4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidine maleate	C19H21NS.C4H4O4	GGYSHFFKUHGBIK-BTJKTKAUSA-N	pizotifen hydrogen maleate	4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidine (2Z)but-2-enedioate	InChI=1S/C19H21NS.C4H4O4/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-3(6)1-2-4(7)8/h2-5,10,13H,6-9,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-	4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidinium hydrogen maleate				cas	24359-22-6;	;beilstein	5720406;	;pmid	6431474	6420809	3394590;	;formula	C23H25NO4S	C19H21NS.C4H4O4;	;reaxys	5720406
chebi:77686				1,2-dioleoyl-3-stearoyl-sn-glycerol		RYNHWWNZNIGDAQ-WNMJAFDRSA-N	887.44790	3-(octadecanoyloxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate	C57H106O6	3-(stearoyloxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,27-28,30,54H,4-24,26,29,31-53H2,1-3H3/b28-25-,30-27-/t54-/m1/s1	1,2-di-(9Z)-octadecenoyl-3-octadecanoyl-sn-glycerol		chebi:64615		reaxys	2202674;	;formula	C57H106O6
chebi:106211				1-[[(2S,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		CCCNC(=O)N(C)C[C@@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CC3(CCCC3)O)[C@@H](C)CO)C	C26H38N4O5	LOALBDSDXWHRAT-CNNODRBYSA-N	486.605	InChI=1S/C26H38N4O5/c1-5-12-27-25(33)29(4)16-22-18(2)15-30(19(3)17-31)24(32)21-13-20(14-28-23(21)35-22)8-11-26(34)9-6-7-10-26/h13-14,18-19,22,31,34H,5-7,9-10,12,15-17H2,1-4H3,(H,27,33)/t18-,19-,22+/m0/s1		chebi:35618		lincs	LSM-17572;	;formula	C26H38N4O5
chebi:95384				(2S,3R,4S)-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]-2-azetidinecarbonitrile		365.494	C21H23N3OS	CCC1=CN=C(S1)N2[C@@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C#CC(C)C)CO	DBBLKINRPPNEJI-VAMGGRTRSA-N	InChI=1S/C21H23N3OS/c1-4-17-12-23-21(26-17)24-18(11-22)20(19(24)13-25)16-9-7-15(8-10-16)6-5-14(2)3/h7-10,12,14,18-20,25H,4,13H2,1-3H3/t18-,19-,20-/m1/s1				lincs	LSM-6763;	;formula	C21H23N3OS
chebi:66029				8-hydroxy-2-(1'-hydroxyethyl)naphtho-[2,3-b]-furan-4,9-dione		InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-6,15-16H,1H3	CKCXAMWUYPZVFL-UHFFFAOYSA-N	CC(O)c1cc2C(=O)c3cccc(O)c3C(=O)c2o1	8-hydroxy-2-(1-hydroxyethyl)benzo[f][1]benzofuran-4,9-dione	C14H10O5	8-hydroxy-2-(1-hydroxyethyl)naphtho[2,3-b]furan-4,9-dione	258.22620		chebi:25830	chebi:35681		pmid	9567326;	;formula	C14H10O5
chebi:44737				lutidinic acid		OC(=O)c1ccnc(c1)C(O)=O	PYRIDINE-2,4-DICARBOXYLIC ACID	MJIVRKPEXXHNJT-UHFFFAOYSA-N	InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)	pyridine-2,4-dicarboxylic acid	2,4-pyridinedicarboxylic acid	C7H5NO4	167.11894		chebi:36112		pmid	12955355;	;cas	499-80-9;	;lincs	LSM-37062;	;gmelin	279731;	;formula	C7H5NO4;	;beilstein	131631;	;reaxys	131631;	;pdbechem	PD2
chebi:99940				N-[3-(dimethylamino)propyl]-2-[(2S,3S,6S)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		CC1=C(C(=NO1)C)NC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCCCN(C)C	C19H31N5O5	InChI=1S/C19H31N5O5/c1-12-18(13(2)29-23-12)22-19(27)21-15-7-6-14(28-16(15)11-25)10-17(26)20-8-5-9-24(3)4/h6-7,14-16,25H,5,8-11H2,1-4H3,(H,20,26)(H2,21,22,27)/t14-,15+,16-/m1/s1	409.481	IXKFMJFBYVYICU-OWCLPIDISA-N				lincs	LSM-11319;	;formula	C19H31N5O5
chebi:82225				Ipazine		CCN(CC)c1nc(Cl)nc(NC(C)C)n1	243.73600	InChI=1S/C10H18ClN5/c1-5-16(6-2)10-14-8(11)13-9(15-10)12-7(3)4/h7H,5-6H2,1-4H3,(H,12,13,14,15)	OWYWGLHRNBIFJP-UHFFFAOYSA-N	C10H18ClN5				cas	1912-25-0;	;kegg	C19103;	;formula	C10H18ClN5
chebi:106531				2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		PYPDZGGBRRHRLK-YDIMBITNSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3	C27H36N4O6	512.599	InChI=1S/C27H36N4O6/c1-18-14-31(26(33)13-20-8-6-7-11-28-20)19(2)16-37-23-12-21(29-25(32)17-35-4)9-10-22(23)27(34)30(3)15-24(18)36-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,29,32)/t18-,19+,24-/m1/s1		chebi:24995		lincs	LSM-17889;	;formula	C27H36N4O6
chebi:121424				2-(3,5-dimethyl-1-pyrazolyl)-N,6-dimethyl-4-pyrimidinamine		GIAYWMGCMGIWGE-UHFFFAOYSA-N	CC1=CC(=NC(=N1)N2C(=CC(=N2)C)C)NC	C11H15N5	217.271	InChI=1S/C11H15N5/c1-7-6-10(12-4)14-11(13-7)16-9(3)5-8(2)15-16/h5-6H,1-4H3,(H,12,13,14)				lincs	LSM-32867;	;formula	C11H15N5
chebi:106515				1-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C22H36N4O4	PIHZSTWBUFPGGZ-GUXCAODWSA-N	InChI=1S/C22H36N4O4/c1-14(2)23-22(28)24-17-8-9-19-18(10-17)21(27)26(6)12-20(29-7)15(3)11-25(5)16(4)13-30-19/h8-10,14-16,20H,11-13H2,1-7H3,(H2,23,24,28)/t15-,16+,20+/m1/s1	420.546	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-17873;	;formula	C22H36N4O4
chebi:73807				Ala-Phe		L-alanyl-L-phenylalanine	L-Ala-L-Phe	C12H16N2O3	InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1	OMNVYXHOSHNURL-WPRPVWTQSA-N	236.26700	C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O	alanylphenylalanine	AF		chebi:46761		cas	3061-90-3;	;hmdb	HMDB28694;	;reaxys	2381598;	;formula	C12H16N2O3
chebi:125592				4-(6-iodo-2-imidazo[1,2-a]pyridinyl)-N,N-dimethylaniline		363.197	GUJHUHNUHJMRII-UHFFFAOYSA-N	CN(C)C1=CC=C(C=C1)C2=CN3C=C(C=CC3=N2)I	C15H14IN3	InChI=1S/C15H14IN3/c1-18(2)13-6-3-11(4-7-13)14-10-19-9-12(16)5-8-15(19)17-14/h3-10H,1-2H3				lincs	LSM-37134;	;formula	C15H14IN3
chebi:81281				Antibiotic JI-20A		C19H39N5O9	JI-20A	481.54110	CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)OC[C@]1(C)O	YQGZDAPJXRYYLX-ZFAMMYHGSA-N	InChI=1S/C19H39N5O9/c1-19(29)5-30-18(13(28)16(19)24-2)33-15-7(22)3-6(21)14(12(15)27)32-17-9(23)11(26)10(25)8(4-20)31-17/h6-18,24-29H,3-5,20-23H2,1-2H3/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1				cas	51846-97-0;	;kegg	C17704;	;formula	C19H39N5O9
chebi:120439				4-methyl-N-[(2-methyl-4-quinolinyl)methyl]-3-nitrobenzamide		C19H17N3O3	InChI=1S/C19H17N3O3/c1-12-7-8-14(10-18(12)22(24)25)19(23)20-11-15-9-13(2)21-17-6-4-3-5-16(15)17/h3-10H,11H2,1-2H3,(H,20,23)	335.357	VTKCHBQHOZWXJU-UHFFFAOYSA-N	CC1=C(C=C(C=C1)C(=O)NCC2=CC(=NC3=CC=CC=C32)C)[N+](=O)[O-]				lincs	LSM-31882;	;formula	C19H17N3O3
chebi:123097				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C1COCCN1C(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	InChI=1S/C24H27N3O6/c28-14-21-23-19(11-17(32-21)12-22(29)27-6-8-31-9-7-27)18-10-16(3-4-20(18)33-23)26-24(30)15-2-1-5-25-13-15/h1-5,10,13,17,19,21,23,28H,6-9,11-12,14H2,(H,26,30)/t17-,19+,21+,23-/m0/s1	HOUMZMKGURXYQW-GBPFJNKXSA-N	453.489	C24H27N3O6				lincs	LSM-34540;	;formula	C24H27N3O6
chebi:112822				1,3-dimethyl-2,4-dioxo-5-pyrimidinesulfonic acid phenyl ester		CN1C=C(C(=O)N(C1=O)C)S(=O)(=O)OC2=CC=CC=C2	296.301	QJDFIELPDVVWKB-UHFFFAOYSA-N	InChI=1S/C12H12N2O5S/c1-13-8-10(11(15)14(2)12(13)16)20(17,18)19-9-6-4-3-5-7-9/h3-8H,1-2H3	C12H12N2O5S		chebi:33555		lincs	LSM-24232;	;formula	C12H12N2O5S
chebi:26443				pyrimidine ribonucleoside monophosphate		pyrimidine ribonucleoside monophosphates		chebi:26558	chebi:26438		formula	
chebi:99449				N-[(1R,3S,4aR,9aS)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C24H32N2O5	428.522	C1CCC(C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5	InChI=1S/C24H32N2O5/c27-13-21-23-19(11-17(30-21)12-22(28)25-15-6-1-2-7-15)18-10-16(8-9-20(18)31-23)26-24(29)14-4-3-5-14/h8-10,14-15,17,19,21,23,27H,1-7,11-13H2,(H,25,28)(H,26,29)/t17-,19+,21+,23-/m0/s1	MOMUNQNAFOIKEQ-GBPFJNKXSA-N				lincs	LSM-10828;	;formula	C24H32N2O5
chebi:85914				(9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA(4-)		(9Z,12Z,15)-hexadecatrienoyl-CoA	C37H56N7O17P3S	(9Z,12Z,15Z)-hexadecatrienoyl-CoA	(9Z,12Z,15)-hexadecatrienoyl-coenzyme A	InChI=1S/C37H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h4,6-7,9-10,24-26,30-32,36,47-48H,1,5,8,11-23H2,2-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b7-6-,10-9-/t26-,30-,31-,32+,36-/m1/s1	JDKLSTJMXDRYAJ-PCRJDALTSA-J	995.86600	(9Z,12Z)-hexadeca-9,12,15-trienoyl-coenzyme A(4-)	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC\\C=C/C\\C=C/CC=C		chebi:77330	chebi:83139		pmid	17178719;	;formula	C37H56N7O17P3S;	;metacyc	CPD-10255
chebi:125064				(1S,5R)-7-[4-[4-[dimethylamino(oxo)methyl]phenyl]phenyl]-N-(2-methoxyphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide		InChI=1S/C28H30N4O3/c1-31(2)27(33)21-14-10-19(11-15-21)18-8-12-20(13-9-18)26-23-16-32(17-24(26)29-23)28(34)30-22-6-4-5-7-25(22)35-3/h4-15,23-24,26,29H,16-17H2,1-3H3,(H,30,34)/t23-,24+,26?	C28H30N4O3	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)NC5=CC=CC=C5OC	470.564	IVAIQDPURPPSLV-MAOIWGCQSA-N				lincs	LSM-36526;	;formula	C28H30N4O3
chebi:31064				2'-hydroxybiochanin A		2'-Hydroxybiochanin A	COc1ccc(c(O)c1)-c1coc2cc(O)cc(O)c2c1=O	Dehydroferreirin	InChI=1S/C16H12O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-7,17-19H,1H3	5,7,2'-Trihydroxy-4'-methoxyisoflavone	OZEVXMDBOINMTC-UHFFFAOYSA-N	C16H12O6	5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one	300.26290		chebi:38756	chebi:55465	chebi:28206		kegg	C12135;	;formula	C16H12O6;	;lipid_maps_instance	LMPK12050328;	;cas	32884-35-8;	;pmid	21495101;	;knapsack	C00009457;	;reaxys	1325822
chebi:28465		chebi:2384	chebi:22157		acetaldehyde oxime		Aldoxime	ethanal oxime	Acetaldoxime	[H]C(C)=NO	InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3	59.06724	FZENGILVLUJGJX-UHFFFAOYSA-N	ethylidenehydroxylamine	Acetaldehyde oxime	C2H5NO	acetaldehyde oxime		chebi:82744		wikipedia	Acetaldoxime;	;cas	107-29-9;	;kegg	C02658;	;formula	C2H5NO;	;gmelin	217292;	;beilstein	1209252;	;patent	CN101624353;	;reaxys	1209252;	;pmid	23333686	12787823	24338896	16663781	16665692
chebi:47137				N-[(5R)-5-(3,4-dichlorobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]thiophene-2-sulfonamide		5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2-THIOPHENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE	InChI=1S/C14H10Cl2N2O3S4/c15-9-4-3-8(6-10(9)16)7-11-13(19)18(14(22)24-11)17-25(20,21)12-2-1-5-23-12/h1-6,11,17H,7H2/t11-/m1/s1	GAOOBYJHWAKZKU-LLVKDONJSA-N	[H]N(N1C(=S)S[C@@]([H])(C1=O)C([H])([H])c1c([H])c([H])c(Cl)c(Cl)c1[H])S(=O)(=O)c1sc([H])c([H])c1[H]	N-[(5R)-5-(3,4-dichlorobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]thiophene-2-sulfonamide	453.41028	C14H10Cl2N2O3S4		chebi:29347	chebi:23697		pdbechem	5EE;	;formula	C14H10Cl2N2O3S4
chebi:130573				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	C30H36F3N5O5	InChI=1S/C30H36F3N5O5/c1-17-13-38(18(2)16-39)28(40)24-12-23(34-29(41)35-27-19(3)36-43-20(27)4)10-11-25(24)42-26(17)15-37(5)14-21-6-8-22(9-7-21)30(31,32)33/h6-12,17-18,26,39H,13-16H2,1-5H3,(H2,34,35,41)/t17-,18-,26+/m1/s1	603.634	SUHQAMSFJCSMJM-KABRZNFWSA-N				lincs	LSM-42122;	;formula	C30H36F3N5O5
chebi:23135				chlorobenzophenone		chlorobenzophenones		chebi:22726		formula	
chebi:117942				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]-4-methoxybenzenesulfonamide		CC(C)C1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)OC	438.543	C20H30N4O5S	InChI=1S/C20H30N4O5S/c1-14(2)19-12-24(23-21-19)11-10-16-6-9-18(20(13-25)29-16)22-30(26,27)17-7-4-15(28-3)5-8-17/h4-5,7-8,12,14,16,18,20,22,25H,6,9-11,13H2,1-3H3/t16-,18-,20-/m0/s1	BQBXUVFZTSPBJE-QRFRQXIXSA-N				lincs	LSM-29391;	;formula	C20H30N4O5S
chebi:89269				PG(18:0/18:1(11Z))		C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	PG(18:0/18:1)	DLNHWYPDKXOVLH-KBTQSRGQSA-N	InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,39-40,43-44H,3-13,15,17-38H2,1-2H3,(H,47,48)/b16-14-/t39-,40+/m0/s1	PG(36:1)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid	Phosphatidylglycerol(18:0/18:1)	Phosphatidylglycerol(18:0/18:1n7)	C42H81O10P	GPG(18:0/18:1)	PG(18:0/18:1n7)	1-Octadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phospho-(1'-glycerol)	PG(18:0/18:1w7)	1-Stearoyl-2-vaccenoyl-sn-glycero-3-phosphoglycerol	GPG(18:0/18:1n7)	GPG(36:1)	777.062	Phosphatidylglycerol(18:0/18:1w7)	GPG(18:0/18:1w7)	Phosphatidylglycerol(36:1)		chebi:17517		hmdb	HMDB10603;	;pmid	20671299;	;formula	C42H81O10P
chebi:17365		chebi:906	chebi:19346		2,4-dichloro-cis,cis-muconic acid		OC(=O)\\C=C(Cl)/C=C(/Cl)C(O)=O	2,4-Dichloro-cis,cis-muconate	(E,E)-2,4-dichloro-2,4-hexadienedioic acid	210.99896	C6H4Cl2O4	InChI=1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-2+,4-1+	(2E,4E)-2,4-dichlorohexa-2,4-dienedioic acid	FHXOPKKNGKBBKG-DXLKSGPOSA-N		chebi:38409		beilstein	2091815;	;cas	22752-97-2;	;kegg	C03918;	;formula	C6H4Cl2O4
chebi:16021		chebi:14683	chebi:25660	chebi:7738		oleandomycin 2'-O-phosphate		XGECXLDCKVMKRN-KPBLUZLMSA-N	CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OP(O)(O)=O)N(C)C)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C	(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-[3,4,6-trideoxy-3-(dimethylamino)-2-O-phosphono-beta-D-xylo-hexopyranosyloxy]-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside	767.83828	Oleandomycin 2'-O-phosphate	C35H62NO15P	InChI=1S/C35H62NO15P/c1-16-14-35(15-45-35)32(39)19(4)27(37)18(3)22(7)48-33(40)21(6)30(49-26-13-25(44-11)28(38)23(8)47-26)20(5)29(16)50-34-31(51-52(41,42)43)24(36(9)10)12-17(2)46-34/h16-31,34,37-38H,12-15H2,1-11H3,(H2,41,42,43)/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-,31+,34-,35+/m0/s1				kegg	C03796;	;formula	C35H62NO15P
chebi:72807				1,2-dialkyl-sn-glycero-3-phosphocholine		C8H18NO6PR2	1,2-dialkylglycero-3-phosphocholine	dialkylglycerophosphocholine	1,2-dialkylglycerophosphocholine	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]		chebi:36313		formula	C8H18NO6PR2
chebi:59389				glycophytoceramide		glycophytoceramides		chebi:31998		
chebi:33840				gulonic acid derivative		gulonic acids	gulonic acid derivatives		chebi:63442		formula	
chebi:127621				(6S,7R,8S)-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C26H27FN2O3/c1-17(2)5-3-6-18-9-11-19(12-10-18)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)20-7-4-8-21(27)13-20/h4,7-13,17,22-23,25,30H,5,14-16H2,1-2H3/t22-,23-,25-/m1/s1	C26H27FN2O3	CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC(=CC=C4)F	434.504	VMZNVRZPRJWEKA-VDKIKQQVSA-N				lincs	LSM-39178;	;formula	C26H27FN2O3
chebi:52320				ergosteryl ester		ergosterol esters	ergosteryl ester	[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC([*])=O)[C@H](C)\\C=C\\[C@H](C)C(C)C	ergosterol ester	ergosteryl esters	C29H43O2R	423.65050		chebi:35915		formula	C29H43O2R
chebi:122980				2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		InChI=1S/C26H33N3O5/c1-16(17-7-5-4-6-8-17)27-24(31)13-19-12-21-20-11-18(28-25(32)14-29(2)3)9-10-22(20)34-26(21)23(15-30)33-19/h4-11,16,19,21,23,26,30H,12-15H2,1-3H3,(H,27,31)(H,28,32)/t16-,19-,21+,23+,26-/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CN(C)C	467.558	C26H33N3O5	DDTMCUFVLBWJID-UYBWFFGASA-N		chebi:22475		lincs	LSM-34423;	;formula	C26H33N3O5
chebi:49223				4-(2-carboxyphenyl)-2-oxobut-3-enoic acid		C11H8O5	APKXMKWCGDBYNV-UHFFFAOYSA-N	[H]C(=Cc1ccccc1C(O)=O)C(=O)C(O)=O	InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)	2-(3-carboxy-3-oxoprop-1-en-1-yl)benzoic acid	220.17822	2'-Carboxybenzalpyruvate	2-Cbap		chebi:25754		cas	85896-59-9;	;formula	C11H8O5
chebi:132852				lespedezol D1		C12=CC(=C(C=C1O[C@@]3([C@]2(COC4=C3C=CC(=C4)O)[H])[H])O)OC	NYGZYUAVZPIKBZ-ZBEGNZNMSA-N	C16H14O5	286.280	(6aR,11aR)-8-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol	InChI=1S/C16H14O5/c1-19-15-5-10-11-7-20-13-4-8(17)2-3-9(13)16(11)21-14(10)6-12(15)18/h2-6,11,16-18H,7H2,1H3/t11-,16-/m0/s1	lespedezol D1	kushenin		chebi:26377	chebi:35618		wikipedia	Kushenin;	;reaxys	5595634;	;formula	C16H14O5
chebi:104006				5-hydroxy-N-[2-[[(5-hydroxy-3-pyridinyl)-oxomethyl]amino]propyl]-3-pyridinecarboxamide		InChI=1S/C15H16N4O4/c1-9(19-15(23)11-3-13(21)8-17-6-11)4-18-14(22)10-2-12(20)7-16-5-10/h2-3,5-9,20-21H,4H2,1H3,(H,18,22)(H,19,23)	316.313	C15H16N4O4	CC(CNC(=O)C1=CC(=CN=C1)O)NC(=O)C2=CC(=CN=C2)O	LMMZHPWDSHTAMF-UHFFFAOYSA-N		chebi:25529		lincs	LSM-15360;	;formula	C15H16N4O4
chebi:46877				dinicotinate(2-)		MPFLRYZEEAQMLQ-UHFFFAOYSA-L	pyridine-3,5-dicarboxylate	InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)/p-2	dinicotinate	165.10306	C7H3NO4	[O-]C(=O)c1cncc(c1)C([O-])=O		chebi:36173		gmelin	1484440;	;formula	C7H3NO4
chebi:75579				1-lauroyl-2-oleoylglycerol		InChI=1S/C33H62O5/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-33(36)38-31(29-34)30-37-32(35)27-25-23-21-19-12-10-8-6-4-2/h15-16,31,34H,3-14,17-30H2,1-2H3/b16-15-	CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1-(dodecanoyloxy)-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate	1(3)-lauroyl-2-oleoyl-glycerol	C33H62O5	1-dodecanoyl-2-(9Z-octadecenoyl)-glycerol	GFDAVCSAIGBIQQ-NXVVXOECSA-N	538.84240	lauroyl-oleoyl-glycerol		chebi:49172	chebi:87659		formula	C33H62O5
chebi:107877				2-amino-3-[(2-fluorophenyl)hydrazinylidene]-7-imino-5-methyl-6-pyrazolo[1,5-a]pyrimidinecarbonitrile		310.290	CC1=C(C(=N)N2C(=N1)C(=NNC3=CC=CC=C3F)C(=N2)N)C#N	C14H11FN8	CXQOACYYZCMGLI-UHFFFAOYSA-N	InChI=1S/C14H11FN8/c1-7-8(6-16)13(18)23-14(19-7)11(12(17)22-23)21-20-10-5-3-2-4-9(10)15/h2-5,18,20H,1H3,(H2,17,22)				lincs	LSM-19254;	;formula	C14H11FN8
chebi:24071				fluorobenzoic acid		C7H5FO2		chebi:22723		pmid	19142912	4382436;	;formula	C7H5FO2
chebi:50611				N,N'-diformyldityrosine		N,N'-bisformyl dityrosine	416.38148	[H]C(=O)NC(Cc1ccc(O)c(c1)-c1cc(CC(NC([H])=O)C(O)=O)ccc1O)C(O)=O	3,3'-(6,6'-dihydroxybiphenyl-3,3'-diyl)bis[2-(formylamino)propanoic acid]	C20H20N2O8	InChI=1S/C20H20N2O8/c23-9-21-15(19(27)28)7-11-1-3-17(25)13(5-11)14-6-12(2-4-18(14)26)8-16(20(29)30)22-10-24/h1-6,9-10,15-16,25-26H,7-8H2,(H,21,23)(H,22,24)(H,27,28)(H,29,30)	OUNKRBSXIMLJRR-UHFFFAOYSA-N		chebi:50759		formula	C20H20N2O8
chebi:117930				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-2-methoxybenzenesulfonamide		441.544	C20H31N3O6S	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3OC	InChI=1S/C20H31N3O6S/c1-22-9-11-23(12-10-22)20(25)13-15-7-8-16(18(14-24)29-15)21-30(26,27)19-6-4-3-5-17(19)28-2/h3-6,15-16,18,21,24H,7-14H2,1-2H3/t15-,16-,18+/m0/s1	BMWSYQFQMBOYKL-XYJFISCASA-N				lincs	LSM-29379;	;formula	C20H31N3O6S
chebi:51819				ATTO 565		ATTO 565 free acid	C31H31ClN2O9		chebi:35692		formula	C31H31ClN2O9
chebi:85703				diacylglycerol 38:6		[*]OCC(CO[*])O[*]	DG(38:6)	C41H68O5	diacylglycerol (38:6)	640.9756		chebi:18035		formula	C41H68O5
chebi:2689				Amurine		InChI=1S/C19H19NO4/c1-20-4-3-19-9-18(22-2)15(21)7-13(19)14(20)5-11-6-16-17(8-12(11)19)24-10-23-16/h6-9,14H,3-5,10H2,1-2H3/t14-,19-/m1/s1	HTAGIZQYGRLQQX-AUUYWEPGSA-N	325.359	Amurine	C19H19NO4	COC1=C[C@]23CCN(C)[C@H](Cc4cc5OCOc5cc24)C3=CC1=O				cas	4984-99-0;	;kegg	C09334;	;knapsack	C00001802;	;formula	C19H19NO4
chebi:132901				(+)-homalomenol B		PECCCWAOADXQBC-ZSAUSMIDSA-N	C15H26O2	homalomenol B	238.366	(1R,3aR,4R,7S,7aR)-3a,7-dimethyl-1-(2-methylprop-2-en-1-yl)octahydro-1H-indene-4,7-diol	[C@@]12([C@@H](CC[C@@]([C@@]1([C@H](CC2)CC(C)=C)[H])(O)C)O)C	InChI=1S/C15H26O2/c1-10(2)9-11-5-7-14(3)12(16)6-8-15(4,17)13(11)14/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,14+,15+/m1/s1		chebi:35681	chebi:26878		cas	145400-04-0;	;pmid	1368861;	;formula	C15H26O2;	;reaxys	5810044
chebi:116048				1-(3-fluorophenyl)-3-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33FN4O4	InChI=1S/C25H33FN4O4/c1-16-13-29(3)17(2)15-34-22-12-20(28-25(32)27-19-8-6-7-18(26)11-19)9-10-21(22)24(31)30(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17+,23+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C	IAEXBJMXVKONHW-YGKZAACZSA-N	472.553		chebi:24995		lincs	LSM-27504;	;formula	C25H33FN4O4
chebi:71946				[3)-alpha-L-Araf-(1->3)-6d-alpha-L-gulo-Hepp-(1->]n		[3)-alpha-L-arabinofuranosyl-(1->3)-6-deoxy-alpha-L-gulo-heptopyranosyl-(1->]n	H2O2(C12H20O8)n	[->3)-alpha-L-Araf-(1->3)-6d-L-alpha-gulo-Hepp(1->]n				pmid	23261782;	;formula	H2O2(C12H20O8)n
chebi:97752				LSM-9131		450.571	GOHLAUSVLSRLLT-XHNVNVPESA-N	C27H34N2O4	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4CC4)[C@@H](C)CO	InChI=1S/C27H34N2O4/c1-18-14-29(19(2)16-30)27(32)24-11-7-6-10-23(24)22-9-5-4-8-21(22)17-33-25(18)15-28(3)26(31)20-12-13-20/h4-11,18-20,25,30H,12-17H2,1-3H3/t18-,19-,25+/m0/s1				lincs	LSM-9131;	;formula	C27H34N2O4
chebi:45960				(2S)-tetrahydrofuran-2-carboxylic acid		[H]OC(=O)[C@@]1([H])OC([H])([H])C([H])([H])C1([H])[H]	InChI=1S/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/t4-/m0/s1	UJJLJRQIPMGXEZ-BYPYZUCNSA-N	C5H8O3	TETRAHYDROFURAN-2-CARBOXYLIC ACID	116.11522	(2S)-tetrahydrofuran-2-carboxylic acid		chebi:48155		pdbechem	TFB;	;formula	C5H8O3
chebi:91143				(3S,5R,6S)-beta-cryptoxanthin 5,6-epoxide		InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-24-36-34(5)22-15-26-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)25-27-40-38(8,9)28-35(41)29-39(40,10)42-40/h11-14,16-21,23-25,27,35,41H,15,22,26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,24-23+,27-25+,30-16+,31-17+,32-20+,33-21+/t35-,39+,40-/m0/s1	(5R,6S)-5,6-epoxi-beta-cryptoxanthin	(3S,5R,6S)-5,6-dihydro-5,6-epoxy-beta,beta-caroten-3-ol	C40H56O2	CMOLUFWHADIFGS-VESOQFFVSA-N	[C@]12([C@](C[C@H](CC1(C)C)O)(C)O2)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C3=C(CCCC3(C)C)C)\\C)\\C)/C)/C	568.873	cryptoxanthin-5,6-epoxide	beta-cryptoxanthin 5,6-epoxide		chebi:35307		agr	IND92033257	IND20531516;	;pmid	24065101	4465341	8910532	26057604;	;formula	C40H56O2;	;reaxys	6757251
chebi:81621				Benzo[a]pyrene-cis-4,5-dihydrodiol		O[C@H]1[C@@H](O)c2cc3ccccc3c3ccc4cccc1c4c23	OYOQHRXJXXTZII-UXHICEINSA-N	286.32400	C20H14O2	InChI=1S/C20H14O2/c21-19-15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(20(19)22)18(14)17(11)15/h1-10,19-22H/t19-,20+/m1/s1				kegg	C18270;	;formula	C20H14O2
chebi:97906				2-[(2S,4aS,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1R)-1-phenylethyl]acetamide		YBRLGVDHYMUGPQ-MFHCRVQTSA-N	CCNC(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@H](CC[C@H](O3)CC(=O)N[C@H](C)C4=CC=CC=C4)N(C2=O)C	C27H34N4O5	InChI=1S/C27H34N4O5/c1-4-28-27(34)30-19-10-13-23-21(14-19)26(33)31(3)22-12-11-20(36-24(22)16-35-23)15-25(32)29-17(2)18-8-6-5-7-9-18/h5-10,13-14,17,20,22,24H,4,11-12,15-16H2,1-3H3,(H,29,32)(H2,28,30,34)/t17-,20+,22+,24+/m1/s1	494.584		chebi:35618		lincs	LSM-9285;	;formula	C27H34N4O5
chebi:130075				[(8R,9R,10R)-9-[4-(4-fluorophenyl)phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		CN1CCCCN2[C@@H](C1)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C4=CC=C(C=C4)F	InChI=1S/C22H27FN2O/c1-24-12-2-3-13-25-20(14-24)22(21(25)15-26)18-6-4-16(5-7-18)17-8-10-19(23)11-9-17/h4-11,20-22,26H,2-3,12-15H2,1H3/t20-,21-,22+/m0/s1	354.462	C22H27FN2O	DFXXWLCMZUFDSQ-FDFHNCONSA-N				lincs	LSM-41625;	;formula	C22H27FN2O
chebi:49900		chebi:49899	chebi:22635		arsenous acid		InChI=1S/AsH3O3/c2-1(3)4/h2-4H	O[As](O)O	H3AsO3	arsenous acid	As(OH)3	GCPXMJHSNVMWNM-UHFFFAOYSA-N	trihydroxidoarsenic	[As(OH)3]	AsH3O3	TRIHYDROXYARSENITE(III)	trihydrogen trioxoarsenate(3-)	125.94362	arsorous acid	Arsenic trioxide	trioxoarsenic acid				um-bbd_compid	c0532;	;pdbechem	TAS;	;kegg	C06697	D02106	C13619;	;gmelin	1397624;	;formula	AsH3O3	125.94362;	;cas	1327-53-3	13464-58-9;	;drugbank	DB04456
chebi:15395		chebi:10757	chebi:18441	chebi:15	chebi:41266		(+)-bornyl diphosphate		(1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl trihydrogen diphosphate	(+)-Bornyl diphosphate	InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/t7-,8+,10+/m1/s1	CC1(C)[C@@H]2CC[C@@]1(C)[C@H](C2)OP(O)(=O)OP(O)(O)=O	(+)-Bornyl-diphosphate	314.20910	(+)-bornyl diphosphate	VZPAJODTZAAANV-WEDXCCLWSA-N	C10H20O7P2		chebi:25412		pdbechem	BP2;	;kegg	C03190;	;pmid	4084562	3759972	3997807;	;formula	C10H20O7P2;	;lipid_maps_instance	LMPR0102120009
chebi:83540				bisperfluorodecyl phosphate		bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) hydrogen phosphate	C20H9F34O4P	AFWOYEYXUDHGHF-UHFFFAOYSA-N	990.20250	OP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56)				cas	678-41-1;	;reaxys	11121026;	;formula	C20H9F34O4P
chebi:114855				N-[(1,3-diphenyl-4-pyrazolyl)methylideneamino]-2-furancarboxamide		C1=CC=C(C=C1)C2=NN(C=C2C=NNC(=O)C3=CC=CO3)C4=CC=CC=C4	C21H16N4O2	PGMUYVZMPKMYNI-UHFFFAOYSA-N	356.378	InChI=1S/C21H16N4O2/c26-21(19-12-7-13-27-19)23-22-14-17-15-25(18-10-5-2-6-11-18)24-20(17)16-8-3-1-4-9-16/h1-15H,(H,23,26)				lincs	LSM-26317;	;formula	C21H16N4O2
chebi:126247				(6R,7S,8S)-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		RQPOLBJBOCWUQJ-FBLLAGFSSA-N	C25H28FN3O4	InChI=1S/C25H28FN3O4/c26-20-3-1-2-19(12-20)17-4-6-18(7-5-17)25-21-13-28(15-24(32)29(21)22(25)16-30)23(31)14-27-8-10-33-11-9-27/h1-7,12,21-22,25,30H,8-11,13-16H2/t21-,22+,25-/m0/s1	C1COCCN1CC(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F	453.507				lincs	LSM-37813;	;formula	C25H28FN3O4
chebi:98699				1-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-phenoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-3-propan-2-ylurea		491.602	URVFCIGKBRHLNA-YMPZKCBVSA-N	InChI=1S/C24H33N3O6S/c1-17(2)26-24(29)25-15-14-20-10-13-22(23(16-28)33-20)27-34(30,31)21-11-8-19(9-12-21)32-18-6-4-3-5-7-18/h3-9,11-12,17,20,22-23,27-28H,10,13-16H2,1-2H3,(H2,25,26,29)/t20-,22-,23-/m1/s1	CC(C)NC(=O)NCC[C@H]1CC[C@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3	C24H33N3O6S		chebi:35618		lincs	LSM-10078;	;formula	C24H33N3O6S
chebi:37375				2-oxocyclohexanecarboxylic acid		POROIMOHDIEBBO-UHFFFAOYSA-N	2-oxocyclohexanecarboxylic acid	InChI=1S/C7H10O3/c8-6-4-2-1-3-5(6)7(9)10/h5H,1-4H2,(H,9,10)	2-carboxycyclohexanone	142.15250	OC(=O)C1CCCCC1=O	C7H10O3	2-ketocyclohexanecarboxylic acid		chebi:35871		beilstein	774819;	;formula	C7H10O3
chebi:95316				1,6-dimethyl-3-(2-pyridinyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione		CN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=CC=N3)C	InChI=1S/C12H10N6O2/c1-17-11(19)8-10(15-12(17)20)18(2)16-9(14-8)7-5-3-4-6-13-7/h3-6H,1-2H3	C12H10N6O2	270.247	HDXJYJIPXWVRSM-UHFFFAOYSA-N				lincs	LSM-6671;	;formula	C12H10N6O2
chebi:86340				L-5-monosubstituted hydantoin		C3H3N2O2R	a L-5-monosubstituted hydantoin	[*][C@@H]1NC(=O)NC1=O				metacyc	L-5-Monosubstituted-Hydantoins;	;formula	C3H3N2O2R;	;pmid	11849938
chebi:105153				2-[(2-pyridinylthio)methyl]-1H-benzofuro[3,2-d]pyrimidin-4-one		C1=CC=C2C(=C1)C3=C(O2)C(=O)N=C(N3)CSC4=CC=CC=N4	OFPPBURSJQTDOK-UHFFFAOYSA-N	309.344	C16H11N3O2S	InChI=1S/C16H11N3O2S/c20-16-15-14(10-5-1-2-6-11(10)21-15)18-12(19-16)9-22-13-7-3-4-8-17-13/h1-8H,9H2,(H,18,19,20)				lincs	LSM-16516;	;formula	C16H11N3O2S
chebi:27631		chebi:2072	chebi:20586		5-Hydroxyindoleacetylglycine		C12H12N2O4	248.235	InChI=1S/C12H12N2O4/c15-8-1-2-10-9(4-8)7(5-13-10)3-11(16)14-6-12(17)18/h1-2,4-5,13,15H,3,6H2,(H,14,16)(H,17,18)	5-hydroxyindoleacetylglycine	OC(=O)CNC(=O)Cc1c[nH]c2ccc(O)cc12	LFUCRBSGQMAKCO-UHFFFAOYSA-N	5-Hydroxyindoleacetylglycine				kegg	C05832;	;formula	C12H12N2O4
chebi:70844				methyl 5-hydroxypiperidine-2-carboxylate		methyl 5-hydroxypiperidine-2-carboxylate	C7H13NO3	KKBQWQJVUYTRDO-UHFFFAOYSA-N	COC(=O)C1CCC(O)CN1	InChI=1S/C7H13NO3/c1-11-7(10)6-3-2-5(9)4-8-6/h5-6,8-9H,2-4H2,1H3	159.18300		chebi:48630	chebi:35681		pmid	22770225;	;formula	C7H13NO3
chebi:82431				Cyclamate		InChI=1S/C6H13NO3S.Na/c8-11(9,10)7-6-4-2-1-3-5-6;/h6-7H,1-5H2,(H,8,9,10);/q;+1/p-1	C6H12NNaO3S	UDIPTWFVPPPURJ-UHFFFAOYSA-M	201.21900	[Na+].[O-]S(=O)(=O)NC1CCCCC1	Sodium cyclamate				cas	139-05-9;	;kegg	D02443	C19378;	;formula	C6H12NNaO3S
chebi:52751				magnesium orange G		C16H26MgN2O15S2	magnesium 7-hydroxy-8-(phenyldiazenyl)naphthalene-1,3-disulfonate--water (1/8)	MKXPDWQVFOKKOH-CKZXYJRESA-L	C16H10MgN2O7S2.8H2O	O.O.O.O.O.O.O.O.[Mg++].Oc1ccc2cc(cc(c2c1\\N=N\\c1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O	574.81700	magnesium 7-hydroxy-8-(phenyldiazenyl)naphthalene-1,3-disulfonate octahydrate	InChI=1S/C16H12N2O7S2.Mg.8H2O/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11;;;;;;;;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;8*1H2/q;+2;;;;;;;;/p-2/b18-17+;;;;;;;;;				beilstein	7244995;	;formula	C16H10MgN2O7S2.8H2O	C16H26MgN2O15S2
chebi:16939		chebi:1450	chebi:11757	chebi:19961		3-amino-3-(4-hydroxyphenyl)propanoic acid		3-amino-3-(4-hydroxyphenyl)propionic acid	C9H11NO3	InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)	NC(CC(O)=O)c1ccc(O)cc1	181.18858	JYPHNHPXFNEZBR-UHFFFAOYSA-N	3-Amino-3-(4-hydroxyphenyl)propanoate	beta-tyrosine	beta-Tyrosine	3-amino-3-(4-hydroxyphenyl)propanoic acid		chebi:33706		kegg	C04368;	;hmdb	HMDB03831;	;reaxys	2097074;	;formula	C9H11NO3;	;pmid	17545150	16793524
chebi:7582				nitrendipine		nitrendipinum	Bylotensin	nitrendipino	CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC	BAY e 5009	Bayotensin	nitrendipine	1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid ethyl methyl ester	Nidrel	C18H20N2O6	ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate	360.36120	InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3	Deiten	Baypress	PVHUJELLJLJGLN-UHFFFAOYSA-N		chebi:23990		wikipedia	Nitrendipine;	;lincs	LSM-1246;	;kegg	C07713	D00629;	;hmdb	HMDB15187;	;formula	C18H20N2O6;	;drugbank	DB01054;	;cas	39562-70-4;	;patent	CN101416954	DE2117571	US3799934;	;pmid	23648675	1790544	20398559	21811924	1725797	6085389;	;reaxys	498823
chebi:32164				Sulfamonomethoxine		C11H12N4O3S	280.304	Sulfamonomethoxine	InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15)	WMPXPUYPYQKQCX-UHFFFAOYSA-N	COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1		chebi:35358		cas	1220-83-3;	;lincs	LSM-5320;	;kegg	C12540	D01141;	;formula	C11H12N4O3S
chebi:99167				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C21H29N3O6/c1-23-6-8-24(9-7-23)20(26)11-15-3-4-16(19(12-25)30-15)22-21(27)14-2-5-17-18(10-14)29-13-28-17/h2,5,10,15-16,19,25H,3-4,6-9,11-13H2,1H3,(H,22,27)/t15-,16+,19+/m1/s1	419.472	OCHDOPTVTSINTO-GJYPPUQNSA-N	C21H29N3O6	CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CC4=C(C=C3)OCO4				lincs	LSM-10546;	;formula	C21H29N3O6
chebi:107804				2-(4-fluorophenyl)-4-(4-methoxyanilino)-1-(4-methoxyphenyl)-2H-pyrrol-5-one		InChI=1S/C24H21FN2O3/c1-29-20-11-7-18(8-12-20)26-22-15-23(16-3-5-17(25)6-4-16)27(24(22)28)19-9-13-21(30-2)14-10-19/h3-15,23,26H,1-2H3	IXTHZNVFHVOHAR-UHFFFAOYSA-N	COC1=CC=C(C=C1)NC2=CC(N(C2=O)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)F	404.434	C24H21FN2O3		chebi:23763		lincs	LSM-19181;	;formula	C24H21FN2O3
chebi:130599				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide		InChI=1S/C36H41F3N4O4/c1-23-18-43(24(2)22-44)35(46)17-26-15-29(40-34(45)16-27-20-42(4)31-8-6-5-7-30(27)31)13-14-32(26)47-33(23)21-41(3)19-25-9-11-28(12-10-25)36(37,38)39/h5-15,20,23-24,33,44H,16-19,21-22H2,1-4H3,(H,40,45)/t23-,24+,33+/m1/s1	IGUFQSLVAOYZBL-CBUPUIKESA-N	650.732	C36H41F3N4O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)CC5=CC=C(C=C5)C(F)(F)F)[C@@H](C)CO				lincs	LSM-42148;	;formula	C36H41F3N4O4
chebi:120460				4-phenylbenzoic acid (propan-2-ylideneamino) ester		253.296	CC(=NOC(=O)C1=CC=C(C=C1)C2=CC=CC=C2)C	C16H15NO2	InChI=1S/C16H15NO2/c1-12(2)17-19-16(18)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,1-2H3	FLCIETSVEMHMGX-UHFFFAOYSA-N				lincs	LSM-31903;	;formula	C16H15NO2
chebi:117662				N-[(3S,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		YDCDOYMHDVYTIM-HTWFIQDWSA-N	C32H46N4O5	InChI=1S/C32H46N4O5/c1-22-18-36(23(2)21-37)32(39)28-17-27(34-31(38)26-12-14-33-15-13-26)10-11-29(28)41-24(3)7-5-6-16-40-30(22)20-35(4)19-25-8-9-25/h10-15,17,22-25,30,37H,5-9,16,18-21H2,1-4H3,(H,34,38)/t22-,23-,24+,30-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CC4	566.733		chebi:24995		lincs	LSM-29111;	;formula	C32H46N4O5
chebi:141059				(S)-2,5,5-trimethylthiazolidine-4-carboxylic acid		(4S)-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid	CC1N[C@@H](C(O)=O)C(C)(C)S1	(S)-2,5,5-Trimethyl-thiazolidine-4-carboxylic acid	InChI=1S/C7H13NO2S/c1-4-8-5(6(9)10)7(2,3)11-4/h4-5,8H,1-3H3,(H,9,10)/t4?,5-/m0/s1	MQQSPQRNCBFBSG-AKGZTFGVSA-N	175.24900	C7H13NO2S		chebi:25384		beilstein	4462;	;pmid	7716788;	;formula	C7H13NO2S;	;reaxys	4462
chebi:116226				6-(5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl)-1,3-diazabicyclo[2.2.0]hex-4-en-2-one		C1(C(C(=NC(N1)=O)N)N)C2N3C(NC3=C2)=O	6-(5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl)-1,3-diazabicyclo[2.2.0]hex-4-en-2-one	InChI=1S/C8H10N6O2/c9-4-5(12-7(15)13-6(4)10)2-1-3-11-8(16)14(2)3/h1-2,4-5H,9H2,(H,11,16)(H3,10,12,13,15)	222.204	FYPZIBYFXYXILV-UHFFFAOYSA-N	C8H10N6O2				pmid	22817898;	;formula	C8H10N6O2
chebi:97423				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(pyridine-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide		VWRSVZSWDSMGOW-CLAROIROSA-N	C24H28FN3O5	457.496	C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)C3=CC=NC=C3)O)O[C@@H]1CC(=O)NCC4=CC(=CC=C4)F	InChI=1S/C24H28FN3O5/c25-18-3-1-2-16(10-18)12-27-23(30)11-20-4-5-21-22(33-20)15-32-14-19(29)13-28(21)24(31)17-6-8-26-9-7-17/h1-3,6-10,19-22,29H,4-5,11-15H2,(H,27,30)/t19-,20+,21+,22-/m1/s1		chebi:26420	chebi:33859		lincs	LSM-8802;	;formula	C24H28FN3O5
chebi:1579				3-methoxyapigenin		5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-4H-1-benzopyran-4-one	5,7,4'-trihydroxy-3-methoxyflavone	VJJZJBUCDWKPLC-UHFFFAOYSA-N	3-O-Methylkaempferol	InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3	kaempferol-3-O-methyl ether	Isokaempferide	C16H12O6	COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)cc1	300.26290		chebi:25401		kegg	C05902;	;formula	C16H12O6;	;lipid_maps_instance	LMPK12112688;	;cas	1592-70-7;	;reaxys	305374;	;knapsack	C00001062;	;pmid	23333831	25675255
chebi:59833				agrocybin		8-hydroxyocta-2,4,6-triynamide	ICLHBUBHBUZPFH-UHFFFAOYSA-N	CCC#CC#CC#CC(N)=O	145.15800	8-hydroxyocta-2,4,6-trynoic acid amide	C9H7NO	InChI=1S/C9H7NO/c1-2-3-4-5-6-7-8-9(10)11/h2H2,1H3,(H2,10,11)	8-hydroxy-2,4,6-octatriynamide		chebi:51752	chebi:59832		cas	544-44-5;	;beilstein	1761957;	;formula	C9H7NO
chebi:71625				sarmentologenin		InChI=1S/C23H34O7/c1-20-10-17(26)19-16(3-6-22(28)9-14(25)2-5-21(19,22)12-24)23(20,29)7-4-15(20)13-8-18(27)30-11-13/h8,14-17,19,24-26,28-29H,2-7,9-12H2,1H3/t14-,15+,16+,17+,19+,20+,21-,22-,23-/m0/s1	MLPFCOJXAGAUJR-GBLUZQOCSA-N	422.51190	C23H34O7	(3beta,5beta,11alpha)-3,5,11,14,19-pentahydroxycard-20(22)-enolide	[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(CO)[C@@]3([H])[C@H](O)C[C@]12C)C1=CC(=O)OC1		chebi:50523	chebi:26766		cas	6785-68-8;	;reaxys	56600;	;formula	C23H34O7
chebi:78019				2,3,5-triphenyltetrazolium chloride		PKDBCJSWQUOKDO-UHFFFAOYSA-M	Triphenyltetrazolium chloride	InChI=1S/C19H15N4.ClH/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18;/h1-15H;1H/q+1;/p-1	[Cl-].c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1ccccc1	2,3,5-Triphenyl-2H-tetrazolium chloride	334.80200	C19H15ClN4	2,3,5-triphenyl-2H-tetrazol-3-ium chloride	2,3,5-Triphenyltetrazolium chloride				wikipedia	Tetrazolium_chloride;	;kegg	C11305;	;formula	C19H15ClN4;	;cas	298-96-4;	;pmid	24011921	24363356	24290619;	;reaxys	3923356
chebi:45321				2-\{(2R)-4-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-1-isobutyrylpiperazin-2-yl\}-N-[2-(4-methoxyphenyl)ethyl]acetamide		InChI=1S/C27H35N7O3/c1-19(2)26(36)34-14-13-32(24-15-20(3)30-27(31-24)33-12-11-28-18-33)17-22(34)16-25(35)29-10-9-21-5-7-23(37-4)8-6-21/h5-8,11-12,15,18-19,22H,9-10,13-14,16-17H2,1-4H3,(H,29,35)/t22-/m1/s1	C27H35N7O3	505.61218	2-[(2R)-4-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-1-(2-methylpropanoyl)piperazin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide	TXTGZZWQXUQSGH-JOCHJYFZSA-N	2-{(2R)-4-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-1-ISOBUTYRYLPIPERAZIN-2-YL}-N-[2-(4-METHOXYPHENYL)ETHYL]ACETAMIDE	[H]N(C(=O)C([H])([H])[C@@]1([H])N(C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N(c2nc(nc(c2[H])C([H])([H])[H])-n2c([H])nc([H])c2[H])C1([H])[H])C([H])([H])C([H])([H])c1c([H])c([H])c(OC([H])([H])[H])c([H])c1[H]				pdbechem	R86;	;formula	C27H35N7O3
chebi:97451				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide		InChI=1S/C22H28ClN3O4S/c23-18-4-2-1-3-15(18)10-25-21(28)9-17-5-6-19-20(30-17)14-29-13-16(27)11-26(19)12-22-24-7-8-31-22/h1-4,7-8,16-17,19-20,27H,5-6,9-14H2,(H,25,28)/t16-,17+,19+,20-/m0/s1	465.995	C1C[C@@H]2[C@H](COC[C@H](CN2CC3=NC=CS3)O)O[C@H]1CC(=O)NCC4=CC=CC=C4Cl	VRNJYJIECLSBHX-CUDHKJQZSA-N	C22H28ClN3O4S				lincs	LSM-8830;	;formula	C22H28ClN3O4S
chebi:120977				2,2,3,3-tetrafluoro-N-(1H-1,2,4-triazol-5-yl)propanamide		InChI=1S/C5H4F4N4O/c6-2(7)5(8,9)3(14)12-4-10-1-11-13-4/h1-2H,(H2,10,11,12,13,14)	212.105	C5H4F4N4O	C1=NNC(=N1)NC(=O)C(C(F)F)(F)F	KYEPABKMBWLEQE-UHFFFAOYSA-N				lincs	LSM-32420;	;formula	C5H4F4N4O
chebi:88004				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		GP1calpha	[C@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])(O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@H](O[C@@H]4[C@H](O[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(C)=O)([C@@H]([C@H](O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O)CO)O)[H])C(O)=O)[C@H]([C@H](O[C@@H]8[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]8O)O)CO)O[C@@H]4CO)O)O[C@H](CO[C@]9(O[C@]([C@@H]([C@H](C9)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)[C@@H]3O)NC(C)=O)CO)O)C(O)=O	ganglioside GP1calpha	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	C100H164N7O63R	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine		chebi:36543		formula	C100H164N7O63R
chebi:113896				(2S)-2-[(4R,5R)-8-(3-methoxyprop-1-ynyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@H]1CNC)[C@@H](C)CO	LUVAADAAXLMVKF-VKJFTORMSA-N	C19H28N2O5S	InChI=1S/C19H28N2O5S/c1-14-12-21(15(2)13-22)27(23,24)19-8-7-16(6-5-9-25-4)10-17(19)26-18(14)11-20-3/h7-8,10,14-15,18,20,22H,9,11-13H2,1-4H3/t14-,15+,18+/m1/s1	396.503		chebi:35618		lincs	LSM-25328;	;formula	C19H28N2O5S
chebi:128682				(2S,3R)-1-[(3-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		413.941	WLTMADYYAYENMT-NHCUHLMSSA-N	C23H28ClN3O2	CCCNC(=O)N1CC2(C1)[C@@H]([C@H](N2CC3=CC(=CC=C3)Cl)CO)C4=CC=CC=C4	InChI=1S/C23H28ClN3O2/c1-2-11-25-22(29)26-15-23(16-26)21(18-8-4-3-5-9-18)20(14-28)27(23)13-17-7-6-10-19(24)12-17/h3-10,12,20-21,28H,2,11,13-16H2,1H3,(H,25,29)/t20-,21-/m1/s1				lincs	LSM-40236;	;formula	C23H28ClN3O2
chebi:77555				ent-crizotinib		C21H22Cl2FN5O	450.33700	(S)-crizotinib	KTEIFNKAUNYNJU-LBPRGKRZSA-N	InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m0/s1	C[C@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl		chebi:77562		reaxys	23379227;	;formula	C21H22Cl2FN5O
chebi:104416				1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C	C21H34N4O4	InChI=1S/C21H34N4O4/c1-13(2)23-21(27)24-16-7-8-18-17(9-16)20(26)25(5)11-19(28-6)14(3)10-22-15(4)12-29-18/h7-9,13-15,19,22H,10-12H2,1-6H3,(H2,23,24,27)/t14-,15+,19+/m0/s1	PXLHMJKVTIIEQJ-QMTMVMCOSA-N	406.520		chebi:24995		lincs	LSM-15780;	;formula	C21H34N4O4
chebi:10101				zalcitabine		2',3'-dideoxycytidine	C9H13N3O3	2',3'-Dideoxycytidine	DDCYD	Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1	WREGKURFCTUGRC-POYBYMJQSA-N	InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1	zalcitabine	Dideoxycytidine	4-amino-1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2(1H)-one	DDC	211.21780		chebi:48441		wikipedia	Zalcitabine;	;beilstein	654956;	;lincs	LSM-5915;	;kegg	D00412	C07207;	;hmdb	HMDB15078;	;formula	C9H13N3O3;	;cas	7481-89-2;	;drugbank	DB00943;	;pmid	11905988	7727578;	;reaxys	654956
chebi:124554				1-(4-fluorophenyl)-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		KYCDDKXJGAYPPP-ASHZAFPQSA-N	535.611	InChI=1S/C29H34FN5O4/c1-19-15-35(20(2)18-36)28(37)25-14-24(33-29(38)32-23-6-4-22(30)5-7-23)8-9-26(25)39-27(19)17-34(3)16-21-10-12-31-13-11-21/h4-14,19-20,27,36H,15-18H2,1-3H3,(H2,32,33,38)/t19-,20+,27+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	C29H34FN5O4				lincs	LSM-35996;	;formula	C29H34FN5O4
chebi:122792				1-[(5S,6S,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		UUOIXUNLVHGQEP-YZZKKUAISA-N	C26H40N4O5	InChI=1S/C26H40N4O5/c1-16(2)27-26(33)28-20-9-10-21-22(12-20)35-15-18(4)30(24(31)11-19-7-8-19)13-17(3)23(34-6)14-29(5)25(21)32/h9-10,12,16-19,23H,7-8,11,13-15H2,1-6H3,(H2,27,28,33)/t17-,18+,23+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3	488.621		chebi:24995		lincs	LSM-34235;	;formula	C26H40N4O5
chebi:80803				Capillone		C12H12O	GHNBEBDYYSVNEK-XPQLPGEHSA-N	C\\C=C\\C=C\\C(=O)c1ccccc1	172.22310	InChI=1S/C12H12O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h2-10H,1H3/b3-2+,10-5+		chebi:22187		cas	74743-50-3;	;kegg	C16928;	;formula	C12H12O
chebi:52774				pentane-2,3-dione		C5H8O2	100.11580	CCC(=O)C(C)=O	pentane-2,3-dione	Acetyl propionyl	InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3	ethyl methyl diketone	TZMFJUDUGYTVRY-UHFFFAOYSA-N	Acetylpropionyl	2,3-Pentanedione		chebi:51867	chebi:51869		beilstein	1699638;	;hmdb	HMDB31598;	;formula	C5H8O2;	;cas	600-14-6;	;pmid	23677441	24007741	24635357;	;reaxys	1699638
chebi:4942				Euponin		C\\C=C(\\C)C(=O)O[C@@H]1CC(CO)=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	C20H24O6	InChI=1S/C20H24O6/c1-5-9(2)18(22)24-13-6-11(8-21)12-7-14-20(4,26-14)16(12)17-15(13)10(3)19(23)25-17/h5,13-17,21H,3,6-8H2,1-2,4H3/b9-5-/t13-,14-,15-,16+,17+,20-/m1/s1	IWNYNBDVMJGLFZ-IUJWRRDJSA-N	360.402	Euponin		chebi:37667		cas	70469-59-9;	;kegg	C09449;	;knapsack	C00003282;	;formula	C20H24O6
chebi:8337				porphyrin		21H,23H-porphine	310.35200	porphine	porphyrin	21H,23H-Porphin	C20H14N4	RKCAIXNGYQCCAL-CEVVSZFKSA-N	c1cc2cc3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3	Porphyrin	InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21,24H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-				wikipedia	Porphyrin;	;cas	101-60-0;	;kegg	C05113;	;hmdb	HMDB00839;	;formula	C20H14N4;	;gmelin	205920;	;beilstein	1222991	36080	622855;	;reaxys	1160988;	;pmid	22735334
chebi:122093				N-(2-hydroxyethyl)-5-methyl-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide		C21H20N4O6S2	488.540	UOTBVRGDDNJCOW-UHFFFAOYSA-N	InChI=1S/C21H20N4O6S2/c1-12-2-3-15-19(24-32-23-15)20(12)33(28,29)25(4-5-26)11-14-8-13-9-17-18(31-7-6-30-17)10-16(13)22-21(14)27/h2-3,8-10,26H,4-7,11H2,1H3,(H,22,27)	CC1=C(C2=NSN=C2C=C1)S(=O)(=O)N(CCO)CC3=CC4=CC5=C(C=C4NC3=O)OCCO5				lincs	LSM-33536;	;formula	C21H20N4O6S2
chebi:100919				1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		VNTQRTFIXZLISU-LZJOCLMNSA-N	InChI=1S/C24H37F3N4O4/c1-6-10-28-23(33)29-18-7-8-19-20(12-18)35-15-17(3)31(11-9-24(25,26)27)13-16(2)21(34-5)14-30(4)22(19)32/h7-8,12,16-17,21H,6,9-11,13-15H2,1-5H3,(H2,28,29,33)/t16-,17-,21+/m1/s1	502.571	C24H37F3N4O4	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CCC(F)(F)F)C)OC)C		chebi:24995		lincs	LSM-12293;	;formula	C24H37F3N4O4
chebi:67424				2-hydroxy-2,6-dimethylbenzofuran-3(2H)-one		178.18460	Cc1ccc2C(=O)C(C)(O)Oc2c1	C10H10O3	InChI=1S/C10H10O3/c1-6-3-4-7-8(5-6)13-10(2,12)9(7)11/h3-5,12H,1-2H3	ZRKDKQNGWJTUNM-UHFFFAOYSA-N				pmid	21391659;	;formula	C10H10O3
chebi:36242		chebi:11727	chebi:20425	chebi:594665	chebi:12016	chebi:11725		3-(4-hydroxyphenyl)pyruvate		KKADPXVIOXHVKN-UHFFFAOYSA-M	3-(4-hydroxyphenyl)-2-oxopropanoate	3-(4-Hydroxyphenyl)pyruvate	Oc1ccc(CC(=O)C([O-])=O)cc1	(4-hydroxyphenyl)pyruvate	179.14950	InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/p-1	C9H7O4	4-Hydroxyphenylpyruvate	HPP	p-hydroxyphenylpyruvate	3-(p-hydroxyphenyl)pyruvate		chebi:35179		um-bbd_compid	c0235;	;kegg	C01179;	;formula	C9H7O4	179.14950;	;beilstein	3950858;	;reaxys	3950858;	;pmid	11948155	14593448
chebi:41435				2-[carboxy-(2-furan-2-yl-2-methoxyiminoacetylamino)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid		2-[CARBOXY-(2-FURAN-2-YL-2-METHOXYIMINO-ACETYLAMINO)-METHYL]-5-METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID	383.37750	[H]OC(=O)C1=C(C([H])([H])[H])C([H])([H])S[C@@]([H])(N1[H])[C@]([H])(N([H])C(=O)C(=N/OC([H])([H])[H])\\c1oc([H])c([H])c1[H])C(=O)O[H]	XTOFBDKWRLNHGR-LHLQUDMSSA-N	InChI=1S/C15H17N3O7S/c1-7-6-26-13(17-9(7)14(20)21)11(15(22)23)16-12(19)10(18-24-2)8-4-3-5-25-8/h3-5,11,13,17H,6H2,1-2H3,(H,16,19)(H,20,21)(H,22,23)/b18-10-/t11-,13+/m0/s1		chebi:46978		pdbechem	CES;	;formula	
chebi:83719				1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one		1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one	CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1	C15H17ClN2O2	292.76100	InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3	OWEGWHBOCFMBLP-UHFFFAOYSA-N		chebi:35618	chebi:17087		formula	C15H17ClN2O2
chebi:90095				2-dehydro-3,6-dideoxy-6-sulfo-D-gluconic acid		C6H10O8S	242.205	3,6-dideoxy-6-sulfo-D-erythro-hex-2-ulosonic acid	COLOZALSGXIPJV-WVZVXSGGSA-N	C(C(C[C@@H]([C@@H](CS(O)(=O)=O)O)O)=O)(O)=O	InChI=1S/C6H10O8S/c7-3(1-4(8)6(10)11)5(9)2-15(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H,12,13,14)/t3-,5+/m0/s1		chebi:38029	chebi:63436		metacyc	CPD-18483;	;formula	C6H10O8S;	;pmid	26195800
chebi:79871				9alpha-Fluoro-11beta-hydroxy-2alpha-methyl-4-pregnene-3,20-dione		CTXGUGSLVSMAHY-AJMINZBYSA-N	362.47810	C22H31FO3	C[C@@H]1C[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)C[C@H](O)[C@]23F)=CC1=O	9alpha-Fluoro-11beta-hydroxy-2alpha-methylprogesterone	InChI=1S/C22H31FO3/c1-12-10-21(4)14(9-18(12)25)5-6-17-16-8-7-15(13(2)24)20(16,3)11-19(26)22(17,21)23/h9,12,15-17,19,26H,5-8,10-11H2,1-4H3/t12-,15-,16+,17+,19+,20-,21+,22+/m1/s1				kegg	C15369;	;formula	C22H31FO3
chebi:85170				nintedanib esylate		Nintedanib ethanesulfonate	MMMVNAGRWOJNMW-FJBFXRHMSA-N	Ofev	649.75700	CCS(O)(=O)=O.COC(=O)c1ccc2\\C(=C(\\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1	InChI=1S/C31H33N5O4.C2H6O3S/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38;1-2-6(3,4)5/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38);2H2,1H3,(H,3,4,5)/b29-28-;	methyl (3Z)-3-[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}anilino)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-6-carboxylate ethanesulfonate	C33H39N5O7S				cas	656247-18-6;	;kegg	D10396;	;reaxys	14300928;	;formula	C33H39N5O7S;	;pmid	25628503	25430078
chebi:84221				1-ethyl-2-propylcyclohexane		InChI=1S/C11H22/c1-3-7-11-9-6-5-8-10(11)4-2/h10-11H,3-9H2,1-2H3	CCCC1CCCCC1CC	154.29240	NNNKGLVDUYFBHS-UHFFFAOYSA-N	1-ethyl-2-propylcyclohexane	C11H22				pmid	25518943;	;formula	C11H22;	;reaxys	3230958
chebi:73775				7,4'-dihydroxy-8,3'-dimethoxyflavanone		InChI=1S/C17H16O6/c1-21-15-7-9(3-5-11(15)18)14-8-13(20)10-4-6-12(19)17(22-2)16(10)23-14/h3-7,14,18-19H,8H2,1-2H3	UKCAIYJHVFWSRN-UHFFFAOYSA-N	7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-2,3-dihydro-4H-chromen-4-one	COc1cc(ccc1O)C1CC(=O)c2ccc(O)c(OC)c2O1	C17H16O6	316.30530		chebi:38743	chebi:38749		reaxys	7939130;	;formula	C17H16O6;	;lipid_maps_instance	LMPK12140097
chebi:107337				N-(2-methyl-1,3-benzothiazol-6-yl)-4-(4-morpholinylsulfonyl)benzamide		417.505	NKHFFJNTSKMUAN-UHFFFAOYSA-N	C19H19N3O4S2	CC1=NC2=C(S1)C=C(C=C2)NC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4	InChI=1S/C19H19N3O4S2/c1-13-20-17-7-4-15(12-18(17)27-13)21-19(23)14-2-5-16(6-3-14)28(24,25)22-8-10-26-11-9-22/h2-7,12H,8-11H2,1H3,(H,21,23)		chebi:35358		lincs	LSM-18691;	;formula	C19H19N3O4S2
chebi:79178				(2E)-18-hydroxyoctadec-2-enoic acid		(2E)-18-hydroxyoctadec-2-enoic acid	OCCCCCCCCCCCCCCC\\C=C\\C(O)=O	C18H34O3	InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h14,16,19H,1-13,15,17H2,(H,20,21)/b16-14+	298.46080	JQNQKNGCSLCPDE-JQIJEIRASA-N	trans-18-hydroxyoctadec-2-enoic acid		chebi:15904	chebi:79020	chebi:10615	chebi:131869	chebi:59202		reaxys	18655794;	;formula	C18H34O3
chebi:18298		chebi:1534	chebi:20035	chebi:11803		3-hydroxy-2-methyl-3-phytyl-2,3-dihydro-1,4-naphthoquinone		OOJSROHRRKVBFW-MNBFGQJISA-N	3-Hydroxy-vitamin K	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC1(O)C(C)C(=O)c2ccccc2C1=O	InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,26?,31?/m1/s1	468.71102	3-hydroxy-2-methyl-3-phytyl-2,3-dihydro-1,4-naphthoquinone	2-hydroxy-3-methyl-2-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-2,3-dihydro-1,4-naphthoquinone	3-Hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone	C31H48O3		chebi:26106		kegg	C02785;	;formula	C31H48O3
chebi:82677				ridaforolimus		deforolimus	CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\\C=C(C)\\[C@@H](O)C(OC)C(=O)[C@H](C)C[C@H](C)\\C=C\\C=C\\C=C(C)\\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1OP(C)(C)=O	C53H84NO14P	(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-((1R)-2-((1S,3R,4R)-4-((dimethylphosphinoyl)oxy)-3-methoxycyclohexyl)-1-methylethyl)-1,18- dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4- azatricyclo(30.3.1.04,9)hexatriaconta-16,24,26,28-tetraene- 2,3,10,14,20-pentone	sirolimus 42-(dimethylphosphinate)	990.20610	MK 8669	ridaforolimus	ridaforolimusum	(1R,2R,4S)-4-{(2R)-2-[(3S,6R,7E,9R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,28,29-pentaoxo-1,4,5,6,9,10,11,12,13,14,21,22,23,24,25,26,27,28,29,31,32,33,34,34a-tetracosahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontin-3-yl]propyl}-2-methoxycyclohexyl dimethylphosphinate	AP 23573	InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49?,53-/m1/s1	rapamycin 42-(dimethylphosphinate)	BUROJSBIWGDYCN-QSRQGROMSA-N	MK-8669	AP23573		chebi:25106	chebi:38131		wikipedia	Ridaforolimus;	;kegg	C15183	D08900;	;formula	C53H84NO14P;	;cas	572924-54-0;	;pmid	22291080	21732754	22204929;	;reaxys	11886334
chebi:61557				nucleoside triphosphate(4-)		C5H8O13P3R	NTP tetraanion	C[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O	a ribonucleoside 5'-triphosphate	nucleoside triphosphate tetraanion	NTP(4-)	384.06500				formula	C5H8O13P3R
chebi:37516		chebi:20931	chebi:5175		D-fructopyranose 1-phosphate		InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1	D-fructopyranose 1-(dihydrogen phosphate)	C6H13O9P	O[C@@H]1COC(O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O	HXRNACQBNUPKDX-VRPWFDPXSA-N	260.13578	Fructose 1-phosphate(pyranose)	1-O-phosphono-D-fructopyranose		chebi:18105		beilstein	8216907;	;kegg	C05001;	;formula	C6H13O9P
chebi:127895				N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylmethanesulfonamide		375.487	C19H25N3O3S	InChI=1S/C19H25N3O3S/c1-21(26(2,24)25)13-17-19(15-8-4-3-5-9-15)18(14-23)22(17)12-16-10-6-7-11-20-16/h3-11,17-19,23H,12-14H2,1-2H3/t17-,18+,19-/m1/s1	CN(C[C@@H]1[C@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C	RQHYYUNNBVLCKA-CEXWTWQISA-N				lincs	LSM-39451;	;formula	C19H25N3O3S
chebi:100922				SB 505124		2-[4-(1,3-benzodioxol-5-yl)-2-(1,1-dimethylethyl)-1H-imidazol-5-yl]-6-methyl-pyridin	335.400	2-[4-(2H-1,3-benzodioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]-6-methylpyridine	C20H21N3O2	SB505124	WGZOTBUYUFBEPZ-UHFFFAOYSA-N	N1=C(C=CC=C1C=2NC(=NC2C3=CC=4OCOC4C=C3)C(C)(C)C)C	InChI=1S/C20H21N3O2/c1-12-6-5-7-14(21-12)18-17(22-19(23-18)20(2,3)4)13-8-9-15-16(10-13)25-11-24-15/h5-10H,11H2,1-4H3,(H,22,23)	SB-505124		chebi:38733		pmid	26531758	26427712	26586478	26363490	26984936	26343586;	;formula	C20H21N3O2;	;reaxys	11751238
chebi:113634				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		593.736	JFKKEIVDTMFBMW-FVBCXUTKSA-N	InChI=1S/C32H39N3O6S/c1-22-10-13-28(14-11-22)42(39,40)34(4)20-30-23(2)19-35(24(3)21-36)32(38)18-26-17-27(12-15-29(26)41-30)33-31(37)16-25-8-6-5-7-9-25/h5-15,17,23-24,30,36H,16,18-21H2,1-4H3,(H,33,37)/t23-,24+,30+/m0/s1	C32H39N3O6S	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@H](C)CO		chebi:35358		lincs	LSM-25066;	;formula	C32H39N3O6S
chebi:34724				diphospho hexaacyl lipid A		Diphosphoryl hexaacyl lipid A	C94H178N2O25P2	1798.369	InChI=1S/C94H178N2O25P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(103)115-78(66-60-54-48-42-35-29-23-17-11-5)72-86(105)119-92-88(96-82(101)71-77(65-59-53-47-41-34-28-22-16-10-4)114-83(102)67-61-55-49-43-36-30-24-18-12-6)93(116-79(73-97)90(92)120-122(107,108)109)113-74-80-89(106)91(118-85(104)70-76(99)64-58-52-46-40-33-27-21-15-9-3)87(94(117-80)121-123(110,111)112)95-81(100)69-75(98)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-94,97-99,106H,7-74H2,1-6H3,(H,95,100)(H,96,101)(H2,107,108,109)(H2,110,111,112)/t75?,76?,77?,78?,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-/m1/s1	GZQKNULLWNGMCW-NZGSIBBDSA-N	CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](OC(=O)CC(O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(O)(O)=O		chebi:25051		kegg	C13908;	;formula	C94H178N2O25P2
chebi:2676		chebi:133770		amoxicillin		C16H19N3O5S	alpha-amino-p-hydroxybenzylpenicillin	Amoxicillin anhydrous	amoxycilin	LSQZJLSUYDQPKJ-NJBDSQKTSA-N	Moxal	365.40400	AMPC	amoxicilina	6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid	Amoxicillin	Clamoxyl	Amopenixin	(2S,5R,6R)-6-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	p-hydroxyampicillin	amoxycillin	amoxicillin	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O	AX	Amolin	InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1	amoxicillinum	amoxicilline	6-(p-hydroxy-alpha-aminophenylacetamido)penicillanic acid		chebi:17334	chebi:88187		wikipedia	Amoxicillin;	;cas	26787-78-0;	;lincs	LSM-5654;	;kegg	D07452	C06827;	;hmdb	HMDB15193;	;formula	C16H19N3O5S;	;drugbank	DB01060;	;beilstein	4274654;	;patent	GB978178	GB1241844	US3192198	DE1942693;	;pmid	11431418	12569987	24631718	24759068	24595455	2083978	12833570	10930630	25998949	11906332	12850488	16033609;	;reaxys	4274654
chebi:84080				palmityl laurate		hexadecyl laurate	WE(16:0/12:0)	cetyl laurate	VWOKINHIVGKNRX-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC	424.74300	C28H56O2	hexadecyl dodecanoate	InChI=1S/C28H56O2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-30-28(29)26-24-22-20-18-12-10-8-6-4-2/h3-27H2,1-2H3	hexadecanyl dodecanoate		chebi:10036	chebi:87659		cas	20834-06-4;	;reaxys	1801584;	;formula	C28H56O2;	;lipid_maps_instance	LMFA07010036
chebi:62898				isopentenyl alcohol		Delta(3)-isopentenyl alcohol	3-Isopentenyl alcohol	C5H10O	Isobutenylcarbinol	3-methyl-3-butenol	2-methyl-4-hydroxy-1-butene	CC(=C)CCO	InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3	3-Methyl-3-buten-1-ol	Isoprenol	CPJRRXSHAYUTGL-UHFFFAOYSA-N	3-methylbut-3-en-1-ol	Methallylcarbinol	2-Methyl-1-buten-4-ol	86.13230	2-methyl-4-hydroxybut-1-ene	Isopropenylethyl alcohol		chebi:15734		cas	763-32-6;	;patent	US4220719	US4205125	KR20070114938;	;reaxys	1071239;	;formula	C5H10O
chebi:70936				N-hexacosadienoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		477.59490	C48H93N2O6P	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O		chebi:70775		formula	C48H93N2O6P
chebi:131572				3'-L-prolyl-AMP		3'-O-L-prolyladenosine 5'-(dihydrogen phosphate)	3'-O-L-prolyl-AMP	C15H21N6O8P	3'-O-prolyl-AMP	VSRPBSCQACUDPU-TWBCTODHSA-N	3'-O-L-prolyladenosine 5'-monophosphate	InChI=1S/C15H21N6O8P/c16-12-9-13(19-5-18-12)21(6-20-9)14-10(22)11(8(28-14)4-27-30(24,25)26)29-15(23)7-2-1-3-17-7/h5-8,10-11,14,17,22H,1-4H2,(H2,16,18,19)(H2,24,25,26)/t7-,8+,10+,11+,14+/m0/s1	NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@@H]4CCCN4)=O)[C@H]3O	444.337	3'-prolyl-AMP		chebi:37096	chebi:46874		reaxys	70510;	;formula	C15H21N6O8P
chebi:29900				oxidoiodate(.2-)		142.90387	oxidoiodate(.2-)	DJJYHAIZYAVDCH-UHFFFAOYSA-N	[IO](.2-)	IO(.2-)	InChI=1S/IO/c1-2/q-2	[O-][I-]	IO				formula	IO
chebi:105464				N-[[3-methyl-1-phenyl-5-(1-pyrrolidinyl)-4-pyrazolyl]methylideneamino]-2-(3-pyridinyl)-4-quinolinecarboxamide		InChI=1S/C30H27N7O/c1-21-26(30(36-16-7-8-17-36)37(35-21)23-11-3-2-4-12-23)20-32-34-29(38)25-18-28(22-10-9-15-31-19-22)33-27-14-6-5-13-24(25)27/h2-6,9-15,18-20H,7-8,16-17H2,1H3,(H,34,38)	JXLOCLPCKCBDBS-UHFFFAOYSA-N	C30H27N7O	501.583	CC1=NN(C(=C1C=NNC(=O)C2=CC(=NC3=CC=CC=C32)C4=CN=CC=C4)N5CCCC5)C6=CC=CC=C6				lincs	LSM-16827;	;formula	C30H27N7O
chebi:88770				Megastigmatrienone		C=C/C(=C(/C1C(C)=CC(CC1(C)C)=O)\\[H])/[H]	190.282	C13H18O	InChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8,12H,1,9H2,2-4H3/b7-6+	4-[(1E)-buta-1,3-dien-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one	4-[(1E)-buta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-one	4-(1,3-butadienyl)-3,5,5-trimethylcyclohex-2-en-1-one	YKVWPZJHENXDAJ-VOTSOKGWSA-N		chebi:17087		hmdb	HMDB59906;	;pmid	24421258;	;formula	C13H18O
chebi:115138				1-(2-fluorophenyl)-3-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C	C24H31FN4O4	InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-11-17(27-24(31)28-20-8-6-5-7-19(20)25)9-10-18(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16-,22-/m0/s1	458.527	YXLXBGWRVYMONT-WCJKSRRJSA-N		chebi:24995		lincs	LSM-26599;	;formula	C24H31FN4O4
chebi:58960				2-amino-4-chloro-6-methylpyrimidine		4-chloro-6-methylpyrimidin-2-amine	NPTGVVKPLWFPPX-UHFFFAOYSA-N	143.57400	InChI=1S/C5H6ClN3/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H2,7,8,9)	4-Chloro-6-methyl-2-pyrimidinamine	Cc1cc(Cl)nc(N)n1	C5H6ClN3	4-Chloro-6-methylpyrimidin-2-ylamine				beilstein	114297;	;cas	5600-21-5;	;gmelin	2412413;	;pmid	3377143	22902579;	;formula	C5H6ClN3
chebi:42255		chebi:42251	chebi:31029		(-)-epigallocatechin		2,3-cis-epigallocatechin	(-)-Epigallocatechin	L-Epigallocatechin	(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol	InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1	306.26746	XMOCLSLCDHWDHP-IUODEOHRSA-N	O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1	C15H14O7	(-)-3,3',4',5,5',7-Flavanhexol	Epigallocatechol		chebi:71224		lincs	LSM-20967;	;kegg	C12136;	;formula	C15H14O7	306.26746;	;lipid_maps_instance	LMPK12020004;	;cas	970-74-1;	;metacyc	CPD-10411;	;knapsack	C00008818;	;pmid	10775337	19937856	19653629;	;beilstein	3655868;	;pdbechem	EGT;	;hmdb	HMDB38361;	;reaxys	94057
chebi:99705				1-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-8-[4-oxanyl(oxo)methyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		C27H42N4O6	InChI=1S/C27H42N4O6/c1-6-11-28-27(34)29-21-7-8-22-23(14-21)37-17-19(3)31(25(32)20-9-12-36-13-10-20)15-18(2)24(35-5)16-30(4)26(22)33/h7-8,14,18-20,24H,6,9-13,15-17H2,1-5H3,(H2,28,29,34)/t18-,19-,24+/m0/s1	NYJPVGKIWASVOA-AXHZCLLHSA-N	518.647	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C3CCOCC3)C)OC)C		chebi:24995		lincs	LSM-11084;	;formula	C27H42N4O6
chebi:64633				indoleacetic acid ester conjugate		IAA ester conjugate	indole-3-acetate ester	indole-3-acetic acid ester conjugate		chebi:46939		formula	
chebi:132294				phenylephrine(1+)		phenylephrine cation	SONNWYBIRXJNDC-VIFPVBQESA-O	168.213	InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1	C=1C(=CC=CC1[C@H](C[NH2+]C)O)O	(2R)-2-hydroxy-2-(3-hydroxyphenyl)-N-methylethan-1-aminium	C9H14NO2				formula	C9H14NO2
chebi:93480				1-[4-[4-(dimethylamino)phenyl]-2-thiazolyl]-4-piperidinecarboxamide		VYPHKWIOBDUDQX-UHFFFAOYSA-N	CN(C)C1=CC=C(C=C1)C2=CSC(=N2)N3CCC(CC3)C(=O)N	330.450	C17H22N4OS	InChI=1S/C17H22N4OS/c1-20(2)14-5-3-12(4-6-14)15-11-23-17(19-15)21-9-7-13(8-10-21)16(18)22/h3-6,11,13H,7-10H2,1-2H3,(H2,18,22)		chebi:48592		lincs	LSM-3896;	;formula	C17H22N4OS
chebi:113596				N-[(2S,3R)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		UVTNCBQHXJQZIN-HNMNOHOESA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	InChI=1S/C32H36N4O7/c1-20-16-36(21(2)18-37)31(39)25-14-23(33-30(38)13-22-7-5-4-6-8-22)9-11-26(25)43-29(20)17-35(3)32(40)34-24-10-12-27-28(15-24)42-19-41-27/h4-12,14-15,20-21,29,37H,13,16-19H2,1-3H3,(H,33,38)(H,34,40)/t20-,21+,29-/m1/s1	588.652	C32H36N4O7		chebi:22160		lincs	LSM-25028;	;formula	C32H36N4O7
chebi:124959				(2S)-2-amino-5-[[amino(methylimino)methyl]amino]pentanoic acid		InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1	CN=C(N)NCCC[C@@H](C(=O)O)N	C7H16N4O2	NTNWOCRCBQPEKQ-YFKPBYRVSA-N	188.228				lincs	LSM-36418;	;formula	C7H16N4O2
chebi:72006				(E)-isoheptadec-2-enoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-15-methylhexadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	CC(C)CCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C38H66N7O17P3S	InChI=1S/C38H66N7O17P3S/c1-26(2)16-14-12-10-8-6-5-7-9-11-13-15-17-29(47)66-21-20-40-28(46)18-19-41-36(50)33(49)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-32(61-63(51,52)53)31(48)37(60-27)45-25-44-30-34(39)42-24-43-35(30)45/h15,17,24-27,31-33,37,48-49H,5-14,16,18-23H2,1-4H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/b17-15+/t27-,31-,32-,33+,37-/m1/s1	1017.95400	(E)-isoheptadec-2-enoyl-coenzyme A	(E)-15-methylhexadec-2-enoyl-CoA	(E)-15-methylhexadec-2-enoyl-coenzyme A	VBRJJZPJXKSQLS-ISKWTRNVSA-N		chebi:33184	chebi:85348	chebi:51006	chebi:25271		formula	C38H66N7O17P3S
chebi:98479				LSM-9858		468.586	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC(C)C)[C@H](C)CO	InChI=1S/C27H36N2O5/c1-18(2)34-27(32)28(5)15-25-19(3)14-29(20(4)16-30)26(31)24-13-9-8-12-23(24)22-11-7-6-10-21(22)17-33-25/h6-13,18-20,25,30H,14-17H2,1-5H3/t19-,20-,25+/m1/s1	JTQSYHMCCHKQKK-FHAGJXEFSA-N	C27H36N2O5				lincs	LSM-9858;	;formula	C27H36N2O5
chebi:16746		chebi:18857	chebi:11133	chebi:480		1,2,3,5-tetrahydroxybenzene		1,2,3,5-tetrahydroxybenzene	InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H	RDJUHLUBPADHNP-UHFFFAOYSA-N	Oc1cc(O)c(O)c(O)c1	C6H6O4	1,2,3,5-Tetrahydroxybenzene	benzene-1,2,3,5-tetrol	142.10944				cas	634-94-6;	;kegg	C03743;	;formula	C6H6O4
chebi:38730				omethoate		O,O-Dimethyl S-[(methylcarbamoyl)methyl] phosphorothioate	213.19288	O,O-Dimethyl-S-(N-methylcarbamoylmethyl)phosphorothioate	PZXOQEXFMJCDPG-UHFFFAOYSA-N	2-Dimethoxyphosphinoylthio-N-methylacetamide	O,O-Dimethyl S-(N-methylcarbamoylmethyl) phosphorothiolate	Dimethoxon	InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)	O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] phosphorothioate	O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] thiophosphate	C5H12NO4PS	CNC(=O)CSP(=O)(OC)OC	O,O-Dimethyl S-(N-methylcarbamoylmethyl) thiophosphate	Phosphorothioic acid, O,O-dimethyl S-(2-(methylamino)-2-oxoethyl) ester	O,O-Dimethyl S-((methylcarbamoyl)methyl)phosphorothioate				beilstein	1785256;	;cas	1113-02-6;	;kegg	C18662;	;formula	C5H12NO4PS
chebi:75863				quercetin 3-O-alpha-L-fucopyranoside		448.37690	C21H20O11	InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17+,18-,21-/m0/s1	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-galactopyranoside	C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@@H]1O	OXGUCUVFOIWWQJ-XIMSSLRFSA-N		chebi:28349		reaxys	11263624;	;formula	C21H20O11
chebi:72070				phosphatidylserine 36:6(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	phosphatidylserine(36:6)	778.9717	PS(36:6)	C42H69NO10P	PS 36:6		chebi:57262		formula	C42H69NO10P
chebi:39234				hydroprene		C17H30O2	(RS)-hydroprene	266.41890	ethyl 3,7,11-trimethyl-trans-2,trans-4-dodecadienoate	(2E,4E)-hydroprene	FYQGBXGJFWXIPP-UEVLXMDPSA-N	ethyl (E,E)-3,7,11-trimethyl-2,4-dodecadienoate	ZR 512	Gencor	ethyl (2E,4E)-3,7,11-trimethyl-2,4-dodecadienoate	ethyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate	(E,E)-3,7,11-trimethyl-2,4-dodecadienoic acid, ethyl ester	InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+	ethyl (E,E)-(+-)-3,7,11-trimethyl-2,4-dodecadienoate	Hydroprene	(2E,4E)-3,7,11-trimethyldodeca-2,4-dienoic acid, ethyl ester	CCOC(=O)\\C=C(C)\\C=C\\CC(C)CCCC(C)C		chebi:23990		cas	41096-46-2;	;beilstein	2210285;	;kegg	C18862;	;formula	C17H30O2
chebi:85955				(11E,13Z)-octadecadienoyl-CoA		(11E,13Z)-octadecadienoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11E,13Z)-octa-11,13-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	DPUUFYYTSHLORL-WXGQEAQZSA-N	InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h7-10,26-28,32-34,38,49-50H,4-6,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b8-7-,10-9+/t28-,32-,33-,34+,38-/m1/s1	C39H66N7O17P3S	1029.96400	CCCC\\C=C/C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:33184	chebi:51006		formula	C39H66N7O17P3S
chebi:90837				3-O-(N-acetyl-beta-D-glucosaminyl)-L-serine		C11H20N2O8	InChI=1S/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1	O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC[C@H](N)C(O)=O)NC(C)=O)O)O)CO	O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-L-serine	3-O-(2-Acetamido-2-deoxy-beta-D-glucopyranosyl)-L-serine	REDMNGDGDYFZRE-YRMXFSIDSA-N	O-Seryl-beta-N-acetylglucosaminide	308.286		chebi:21957	chebi:83822		cas	17041-36-0;	;reaxys	1437875;	;formula	C11H20N2O8;	;pmid	6113052
chebi:89053				2,3-Octanedione		XCBBNTFYSLADTO-UHFFFAOYSA-N	Methyl pentyl diketone	2,3-Octandione	2,3-Octadione	CCCCCC(C(C)=O)=O	2,3-Dioxooctane	InChI=1S/C8H14O2/c1-3-4-5-6-8(10)7(2)9/h3-6H2,1-2H3	C8H14O2	142.196	Octane-2,3-dione	octane-2,3-dione		chebi:51869		cas	585-25-1;	;hmdb	HMDB31293;	;pmid	24421258;	;formula	C8H14O2
chebi:83231				xanthone glycoside		xanthone glycosides		chebi:51149		formula	
chebi:30342				tetraaquasilver(2+)		tetraaquasilver(2+)	179.92932	AZRMRGWCHDDPCX-UHFFFAOYSA-N	[Ag(OH2)4](2+)	[H][O]([H])[Ag++]([O]([H])[H])([O]([H])[H])[O]([H])[H]	tetraaquasilver(II)	InChI=1S/Ag.4H2O/h;4*1H2/q+2;;;;	AgH8O4				molbase	257;	;formula	AgH8O4
chebi:63183				N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-3,3-dimethoxyalaninamide		N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-3-methoxy-O-methylserinamide	CCCCNC(=O)C(NC(=O)C(=N/OC)\\c1ccco1)C(OC)OC	C16H25N3O6	InChI=1S/C16H25N3O6/c1-5-6-9-17-14(20)13(16(22-2)23-3)18-15(21)12(19-24-4)11-8-7-10-25-11/h7-8,10,13,16H,5-6,9H2,1-4H3,(H,17,20)(H,18,21)/b19-12-	DUJZNFPVOQAFNP-UNOMPAQXSA-N	355.38620		chebi:29347	chebi:36816		pmid	21425867;	;formula	C16H25N3O6
chebi:130216				(1R,2aR,8bR)-N-(2-fluorophenyl)-1-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		InChI=1S/C24H26FN3O4/c25-17-6-2-3-7-18(17)26-24(31)28-20-13-27(23(30)15-9-11-32-12-10-15)19-8-4-1-5-16(19)22(20)21(28)14-29/h1-8,15,20-22,29H,9-14H2,(H,26,31)/t20-,21-,22+/m0/s1	C24H26FN3O4	C1COCCC1C(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)NC4=CC=CC=C4F)CO)C5=CC=CC=C52	439.480	IJAJLJHCJABWGJ-FDFHNCONSA-N				lincs	LSM-41765;	;formula	C24H26FN3O4
chebi:86660				L-gulonolactone		178.04773803999998	C6H10O6	(3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-oxolan-2-one	C1([C@@H]([C@@H](C(O1)=O)O)O)[C@H](CO)O	(3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-tetrahydrofuran-2-one	InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5?/m0/s1	SXZYCXMUPBBULW-CZBDKTQLSA-N		chebi:37581		formula	C6H10O6
chebi:109048				LSM-20446		XONILWCJQBNRTI-UHFFFAOYSA-N	C16H17ClN2O3S	InChI=1S/C16H17ClN2O3S/c1-4-22-15(21)13-9(2)18-16(23)19(10(3)20)14(13)11-5-7-12(17)8-6-11/h5-8,13-14H,4H2,1-3H3	352.837	CCOC(=O)C1C(N(C(=S)N=C1C)C(=O)C)C2=CC=C(C=C2)Cl		chebi:78574		lincs	LSM-20446;	;formula	C16H17ClN2O3S
chebi:52473				triflate ester		triflate esters	trifluoromethanesulfonate esters	trifluoromethanesulphonate esters	trifluoromethanesulfonate ester	FC(F)(F)S(=O)(=O)O[*]	CF3O3SR	trifluoromethanesulphonate ester	149.06900		chebi:83347		formula	CF3O3SR
chebi:68409				plakortolide L		CEXBAUGPNZWHBZ-RNXOBYDBSA-N	InChI=1S/C26H40O4/c1-25(21-26(2)23(29-30-25)20-24(27)28-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,23H,3-10,12,15-16,19-21H2,1-2H3/t23-,25-,26-/m0/s1	[H][C@]12CC(=O)O[C@@]1(C)C[C@](C)(CCCCCCCCCCCCc1ccccc1)OO2	(3S,4aS,7aS)-3,4a-dimethyl-3-(12-phenyldodecyl)tetrahydrofuro[3,2-c][1,2]dioxin-6(3H)-one	C26H40O4	416.59340		chebi:37581		pmid	21261297;	;formula	C26H40O4;	;reaxys	21309206
chebi:92079				3-methyl-2-phenyl-N-[(1S)-1-phenylpropyl]-4-quinolinecarboxamide		MQNYRKWJSMQECI-QFIPXVFZSA-N	CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)C	InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29)/t22-/m0/s1	380.483	C26H24N2O				lincs	LSM-2075;	;formula	C26H24N2O
chebi:122729				N-[(5R,6R,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		WSQGAZSPVHYFJA-GUXCAODWSA-N	InChI=1S/C23H35N3O6/c1-7-21(27)24-17-8-9-18-19(10-17)32-13-16(3)26(22(28)14-30-5)11-15(2)20(31-6)12-25(4)23(18)29/h8-10,15-16,20H,7,11-14H2,1-6H3,(H,24,27)/t15-,16+,20+/m1/s1	C23H35N3O6	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)COC)C)OC)C	449.541		chebi:24995		lincs	LSM-34172;	;formula	C23H35N3O6
chebi:80419				Caloxanthin		C40H56O3	584.87080	CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C	InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)27-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)26-37(42)38(43)40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37-,38+/m1/s1	PKHJWTKRKQNNJE-RJLXQHJHSA-N				kegg	C16282;	;knapsack	C00022906;	;formula	C40H56O3
chebi:112239				1-(4-chlorophenyl)-3-(4-sulfamoylphenyl)urea		C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)Cl)S(=O)(=O)N	C13H12ClN3O3S	InChI=1S/C13H12ClN3O3S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)	325.772	HACQCGHVZICZSC-UHFFFAOYSA-N		chebi:35358		lincs	LSM-23651;	;formula	C13H12ClN3O3S
chebi:58511				D-erythro-3-methylmalate(2-)		(2R,3S)-3-methylmalate	146.09810	InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3+/m0/s1	NPYQJIHHTGFBLN-STHAYSLISA-L	C[C@@H]([C@@H](O)C([O-])=O)C([O-])=O	C5H6O5	(2R,3S)-2-hydroxy-3-methylbutanedioate		chebi:28965		formula	C5H6O5
chebi:77075				(2E)-hexadecenedioyl-CoA(5-)		3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-15-carboxylatopentadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C37H62N7O19P3S/c1-37(2,32(50)35(51)40-18-17-26(45)39-19-20-67-28(48)16-14-12-10-8-6-4-3-5-7-9-11-13-15-27(46)47)22-60-66(57,58)63-65(55,56)59-21-25-31(62-64(52,53)54)30(49)36(61-25)44-24-43-29-33(38)41-23-42-34(29)44/h14,16,23-25,30-32,36,49-50H,3-13,15,17-22H2,1-2H3,(H,39,45)(H,40,51)(H,46,47)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-5/b16-14+/t25-,30-,31-,32+,36-/m1/s1	trans-2-C16:1-DCA-CoA(5-)	(2E)-hexadecenedioyl-CoA	trans-2-hexadecenedioyl-coenzyme A(5-)	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CCCCCCCCCCCCC([O-])=O	1028.87300	(2E)-hexadecenedioyl-coenzyme A(5-)	C37H57N7O19P3S	SJBSPCRLRGPAHQ-OHCWBFRRSA-I	trans-2-hexadecenedioyl-CoA(5-)				formula	C37H57N7O19P3S
chebi:106936				N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		C31H45N3O7S	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-42(5,38)39)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)30(36)17-25-12-7-6-8-13-25/h6-8,12-15,18,22-24,29,32,35H,9-11,16-17,19-21H2,1-5H3/t22-,23+,24-,29-/m0/s1	VOOFHSDUWYITSP-MVPDCNEZSA-N	603.772		chebi:24995		lincs	LSM-18290;	;formula	C31H45N3O7S
chebi:123999				N-[[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		595.793	C30H49N3O7S	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h14-15,17,21-24,28,31,34H,6-13,16,18-20H2,1-5H3/t21-,22-,23+,28+/m1/s1	BJJOMMAJAORXGV-DHMIZTNRSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3		chebi:24995		lincs	LSM-35441;	;formula	C30H49N3O7S
chebi:88301				azaperone		327.397	Stresnil	1-(4-Fluorophenyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-1-butanone	C1=C(C=CC(=C1)C(CCCN2CCN(CC2)C3=CC=CC=N3)=O)F	NSC 170976	azaperone	1-(3-(4-Fluorobenzoyl)propyl)-4-(2-pyridyl)piperazine	azaperona	XTKDAFGWCDAMPY-UHFFFAOYSA-N	InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2	azaperonum	4'-Fluoro-4-(4-(2-pyridyl)-1-piperazinyl)butyrophenone	C19H22FN3O	1-(4-fluorophenyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]butan-1-one	Azaperon		chebi:76224		wikipedia	Azaperone;	;lincs	LSM-3012;	;kegg	D02620;	;formula	C19H22FN3O;	;cas	1649-18-9;	;pmid	17386737	17186408	19395755	22287670	20006891	24490337	17929705	25655411	19111512	24807358	26056882	19579764	17939346	24712163	10982132	23140663	25105814	21210371	12398308	18689666	18817017	19395756;	;reaxys	565491
chebi:103749				(2R)-2-[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		LJUASEIATGHWBE-BPYKYCOYSA-N	C26H40N2O4S	476.674	InChI=1S/C26H40N2O4S/c1-5-15-27(4)18-25-20(2)17-28(21(3)19-29)33(30,31)26-14-13-23(16-24(26)32-25)12-8-11-22-9-6-7-10-22/h13-14,16,20-22,25,29H,5-7,9-11,15,17-19H2,1-4H3/t20-,21+,25+/m0/s1	CCCN(C)C[C@@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CCC3CCCC3)[C@H](C)CO)C		chebi:35618		lincs	LSM-15093;	;formula	C26H40N2O4S
chebi:18703				D-pipecolate		C6H10NO2	[O-]C(=O)[C@H]1CCCCN1	(R)-pipecolate	HXEACLLIILLPRG-RXMQYKEDSA-M	(2R)-piperidine-2-carboxylate	InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1/t5-/m1/s1	128.14960		chebi:36110		gmelin	533523;	;formula	C6H10NO2
chebi:120358				3,5-dichloro-N-[2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[1-oxo-3-(1-piperidinyl)propyl]amino]-2-oxanyl]ethyl]benzamide		486.433	InChI=1S/C23H33Cl2N3O4/c24-17-12-16(13-18(25)14-17)23(31)26-8-6-19-4-5-20(21(15-29)32-19)27-22(30)7-11-28-9-2-1-3-10-28/h12-14,19-21,29H,1-11,15H2,(H,26,31)(H,27,30)/t19-,20-,21+/m0/s1	QXXUXEAVRGHKMM-PCCBWWKXSA-N	C1CCN(CC1)CCC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)C3=CC(=CC(=C3)Cl)Cl	C23H33Cl2N3O4				lincs	LSM-31801;	;formula	C23H33Cl2N3O4
chebi:117066				N-[2-(3,4-dimethoxyphenyl)ethyl]-5-thiophen-2-yl-3-isoxazolecarboxamide		C18H18N2O4S	RALPGQIYDOTOCX-UHFFFAOYSA-N	358.413	InChI=1S/C18H18N2O4S/c1-22-14-6-5-12(10-15(14)23-2)7-8-19-18(21)13-11-16(24-20-13)17-4-3-9-25-17/h3-6,9-11H,7-8H2,1-2H3,(H,19,21)	COC1=C(C=C(C=C1)CCNC(=O)C2=NOC(=C2)C3=CC=CS3)OC		chebi:51681		lincs	LSM-28513;	;formula	C18H18N2O4S
chebi:69753				7-epimekongensine, (rel)-		925.88110	InChI=1S/C45H51NO20/c1-22(47)57-21-44-36(61-25(4)50)32(59-23(2)48)31-34(63-38(53)28-14-11-10-12-15-28)45(44)43(9,56)35(33(60-24(3)49)37(44)62-26(5)51)64-40(55)41(7,65-27(6)52)18-17-30-29(16-13-19-46-30)39(54)58-20-42(31,8)66-45/h10-16,19,31-37,56H,17-18,20-21H2,1-9H3/t31-,32+,33+,34-,35+,36-,37+,41+,42+,43+,44+,45+/m1/s1	rel-(1S,3R,15S,18S,19R,20R,21S,22S,23S,24R,25R,26S)-15,19,20,22,23-Pentaacetoxy-21-(acetoxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0[1,21].0[3,24].0[7,12]]hex acosa-7,9,11-trien-25-yl benzoate	C45H51NO20	[H][C@]12OC(=O)[C@](C)(CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(=O)c5ccccc5)[C@@]3([H])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O)OC(C)=O	ZOOHSIOMIRBBDY-YYEQAJDZSA-N		chebi:37668		pmid	21634414;	;formula	C45H51NO20
chebi:91848				6-[(3R,4S,7R)-7-[(3S)-5-ethyl-5-[(5R,6S)-5-ethyl-5-hydroxy-6-methyl-2-oxanyl]-3-methyl-2-oxolanyl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid		CC[C@H](C1[C@H](CC(O1)(CC)C2CC[C@@]([C@@H](O2)C)(CC)O)C)C(=O)C(C)[C@H]([C@H](C)CCC3=C(C(=C(C=C3)C)O)C(=O)O)O	InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22?,23+,25+,26?,28+,31?,33-,34?/m1/s1	C34H54O8	590.789	BBMULGJBVDDDNI-YFGMYPSKSA-N				lincs	LSM-1767;	;formula	C34H54O8
chebi:98438				LSM-9817		YXSNWGVIGBSYFO-XCLNPWKQSA-N	479.524	InChI=1S/C22H26FN3O6S/c1-32-10-9-24-21(28)19-15(12-27)18-11-25-17(20(19)26(18)33(2,30)31)8-7-14(22(25)29)13-5-3-4-6-16(13)23/h3-8,15,18-20,27H,9-12H2,1-2H3,(H,24,28)/t15-,18-,19+,20+/m1/s1	COCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4F)[C@@H]1N2S(=O)(=O)C)CO	C22H26FN3O6S				lincs	LSM-9817;	;formula	C22H26FN3O6S
chebi:16479		chebi:15121	chebi:9286	chebi:26786		streptomycin 6-phosphate		661.55424	CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N	C21H40N7O15P	[2-deoxy-2-(dimethylamino)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexane-1,3-diyl]diguanidine}	InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1	BWVNOTYEDMJNDA-TWBNDLJKSA-N	Streptomycin 6-phosphate				kegg	C01138;	;formula	C21H40N7O15P
chebi:130591				LSM-42140		InChI=1S/C26H29N5O3S/c1-4-6-17-7-5-8-18(13-17)23-22-19(14-20(29-23)24(33)30-25-27-10-12-35-25)15-31(21(22)9-11-32)26(34)28-16(2)3/h4-8,10,12-14,16,21,32H,9,11,15H2,1-3H3,(H,28,34)(H,27,30,33)/t21-/m1/s1	491.607	OXPQEJWZASRCPK-OAQYLSRUSA-N	C26H29N5O3S	CC=CC1=CC=CC(=C1)C2=C3[C@H](N(CC3=CC(=N2)C(=O)NC4=NC=CS4)C(=O)NC(C)C)CCO				lincs	LSM-42140;	;formula	C26H29N5O3S
chebi:117394				2-[(1S,3R,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C1CC1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	C25H28FN3O5	HFXZOAOZNJYYEY-CXJARPSQSA-N	469.506	InChI=1S/C25H28FN3O5/c26-19-3-1-2-4-20(19)29-25(32)28-15-7-8-21-17(9-15)18-10-16(33-22(13-30)24(18)34-21)11-23(31)27-12-14-5-6-14/h1-4,7-9,14,16,18,22,24,30H,5-6,10-13H2,(H,27,31)(H2,28,29,32)/t16-,18+,22+,24-/m1/s1				lincs	LSM-28843;	;formula	C25H28FN3O5
chebi:104213				1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(2-pyridinyl)piperazine		CC1=C(C=CC(=C1OC)CN2CCN(CC2)C3=CC=CC=N3)OC	C19H25N3O2	YQJNGUIVACYDCQ-UHFFFAOYSA-N	327.421	InChI=1S/C19H25N3O2/c1-15-17(23-2)8-7-16(19(15)24-3)14-21-10-12-22(13-11-21)18-6-4-5-9-20-18/h4-9H,10-14H2,1-3H3				lincs	LSM-15577;	;formula	C19H25N3O2
chebi:96842				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcyclohexanecarboxamide		C23H39N5O4	UQDZIKNGRITESQ-UEXGIBASSA-N	InChI=1S/C23H39N5O4/c1-17-13-27(18(2)15-29)22(30)10-7-11-28-20(12-24-25-28)16-32-21(17)14-26(3)23(31)19-8-5-4-6-9-19/h12,17-19,21,29H,4-11,13-16H2,1-3H3/t17-,18+,21-/m0/s1	449.588	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3CCCCC3)[C@H](C)CO		chebi:24995		lincs	LSM-8221;	;formula	C23H39N5O4
chebi:133701				3-(3-sulfooxyphenyl)propanoate(2-)		3-(3-sulfooxyphenyl)propanoate dianion	244.223	InChI=1S/C9H10O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14)/p-2	C9H8O6S	IQWLPDPKVFZEOK-UHFFFAOYSA-L	C(CC=1C=C(C=CC1)OS([O-])(=O)=O)C([O-])=O	3-(3-sulfonatooxyphenyl)propanoate		chebi:58958	chebi:133700	chebi:35757		formula	C9H8O6S
chebi:4926				Eupaformonin		InChI=1S/C17H22O5/c1-9-5-6-14(21-12(4)18)10(2)8-15-16(13(19)7-9)11(3)17(20)22-15/h5,8,13-16,19H,3,6-7H2,1-2,4H3/b9-5+,10-8-/t13-,14-,15-,16-/m1/s1	UYVDDCCDZKMLBM-IGERJXIRSA-N	Eupaformonin	C17H22O5	CC(=O)O[C@@H]1C\\C=C(C)\\C[C@@H](O)[C@@H]2[C@H](OC(=O)C2=C)\\C=C1\\C	306.354		chebi:73011		cas	55520-20-2;	;kegg	C09431;	;knapsack	C00003269;	;formula	C17H22O5
chebi:71600				alpha-Neup5Ac-(2->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)]-D-GalpNAc		C36H59N3O27	965.85760	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-D-GalNAc	N-acetyl-alpha-neuraminyl-(2->6)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)]-N-acetyl-D-glucosamine	alpha-Neu5Ac-(2->6)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)]-D-GalNAc	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->6)]-N-acetyl-D-glucosamine	InChI=1S/C36H59N3O27/c1-10(43)37-19-13(46)4-35(33(56)57,64-28(19)22(50)15(48)6-40)60-9-18-25(53)27(21(31(55)61-18)39-12(3)45)63-32-26(54)30(24(52)17(8-42)62-32)66-36(34(58)59)5-14(47)20(38-11(2)44)29(65-36)23(51)16(49)7-41/h13-32,40-42,46-55H,4-9H2,1-3H3,(H,37,43)(H,38,44)(H,39,45)(H,56,57)(H,58,59)/t13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29+,30-,31?,32-,35+,36-/m0/s1	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)[alpha-Neup5Ac-(2->6)]-D-GalpNAc	Neu5Acalpha2-3Galbeta1-3(Neu5Acalpha2-6)GalNAc	QDVVSMLRZUPDCM-NQXGSQGUSA-N	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose				pmid	19443021;	;formula	C36H59N3O27
chebi:128904				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		519.612	LOSHTFMJKXKCOQ-DGGJZMOXSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	InChI=1S/C25H33N3O7S/c1-16-11-28(17(2)14-29)25(30)19-6-5-7-20(26-36(4,31)32)24(19)35-23(16)13-27(3)12-18-8-9-21-22(10-18)34-15-33-21/h5-10,16-17,23,26,29H,11-15H2,1-4H3/t16-,17+,23+/m1/s1	C25H33N3O7S		chebi:35358		lincs	LSM-40456;	;formula	C25H33N3O7S
chebi:41168				3-(1H-indol-3-yl)-4-(1-\{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl\}-1H-indol-3-yl)-1H-pyrrole-2,5-dione		C27H26N4O2	3-(1H-indol-3-yl)-4-(1-{2-[(2S)-1-methylpyrrolidinyl]ethyl}-1H-indol-3-yl)-1H-pyrrole-2,5-dione	InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/t17-/m1/s1	438.52110	LBFDERUQORUFIN-QGZVFWFLSA-N	[H]N1C(=O)C(c2c([H])n([H])c3c([H])c([H])c([H])c([H])c23)=C(C1=O)c1c([H])n(c2c([H])c([H])c([H])c([H])c12)C([H])([H])C([H])([H])[C@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]	3-(1H-indol-3-yl)-4-(1-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}-1H-indol-3-yl)-1H-pyrrole-2,5-dione		chebi:55417		pdbechem	BI2;	;formula	C27H26N4O2
chebi:112519				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide		InChI=1S/C20H33N5O4/c1-14-10-24(15(2)12-26)19(27)5-4-8-25-17(9-21-22-25)13-29-18(14)11-23(3)20(28)16-6-7-16/h9,14-16,18,26H,4-8,10-13H2,1-3H3/t14-,15+,18+/m0/s1	C20H33N5O4	WXHQIOUFBAEATF-HDMKZQKVSA-N	407.508	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3CC3)[C@H](C)CO		chebi:24995		lincs	LSM-23929;	;formula	C20H33N5O4
chebi:30370				(TBPY-5)-pentacyanonickelate(3-)		188.78060	[Ni(CN)5](3-)	(TBPY-5)-pentacyanidonickelate(II)	InChI=1S/5CN.Ni/c5*1-2;/q;;;;;-3	(TBPY-5)-pentacyanidonickelate(3-)	N#C[Ni-3](C#N)(C#N)(C#N)C#N	BREALYYSCXGMLN-UHFFFAOYSA-N	C5N5Ni		chebi:35439		gmelin	464742;	;molbase	26;	;formula	C5N5Ni
chebi:119254				LSM-30703		InChI=1S/C28H35N3O4/c1-18-14-31(19(2)16-32)28(34)27-26(23-12-8-9-13-24(23)30(27)5)22-11-7-6-10-21(22)17-35-25(18)15-29(4)20(3)33/h6-13,18-19,25,32H,14-17H2,1-5H3/t18-,19+,25+/m1/s1	C28H35N3O4	SZJJHZGBIZRROX-WYEJZRMESA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C)C4=CC=CC=C4N2C)[C@@H](C)CO	477.596		chebi:46867		lincs	LSM-30703;	;formula	C28H35N3O4
chebi:121785				N-[2-[(4-chlorophenyl)methylthio]-4-oxo-1H-pyrimidin-6-yl]benzenesulfonamide		C1=CC=C(C=C1)S(=O)(=O)NC2=CC(=O)N=C(N2)SCC3=CC=C(C=C3)Cl	C17H14ClN3O3S2	InChI=1S/C17H14ClN3O3S2/c18-13-8-6-12(7-9-13)11-25-17-19-15(10-16(22)20-17)21-26(23,24)14-4-2-1-3-5-14/h1-10H,11H2,(H2,19,20,21,22)	407.897	JLDONEFOBUEJOL-UHFFFAOYSA-N		chebi:35358		lincs	LSM-33228;	;formula	C17H14ClN3O3S2
chebi:88621				Isopropyl dodecanoic acid		214.345	InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-13(14)15-12(2)3/h12H,4-11H2,1-3H3	PKPPDYGHKDIKBH-UHFFFAOYSA-N	C13H26O2	Isopropyl dodecanoate	propan-2-yl decanoate	CCCCCCCCCC(=O)OC(C)C		chebi:35748		hmdb	HMDB61829;	;pmid	24085780	24421258	20730965	21841907	23941649	22174797;	;formula	C13H26O2
chebi:2785				Apohyoscine		InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12-,13?,14?,15-,16+	Apohyoscine	1alphaH,5alphaH-Tropan-3alpha-ol, 6beta,7beta-epoxy-, atropate (ester)	285.338	C17H19NO3	JJNVDCBKBUSUII-UJIFDXPISA-N	CN1C2C[C@H](CC1[C@@H]1O[C@H]21)OC(=O)C(=C)c1ccccc1		chebi:25384		cas	535-26-2;	;kegg	C10844;	;knapsack	C00002276;	;formula	C17H19NO3
chebi:82107				Carbophenothion		C11H16ClO2PS3	342.86500	CCOP(=S)(OCC)SCSc1ccc(Cl)cc1	InChI=1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3	VEDTXTNSFWUXGQ-UHFFFAOYSA-N		chebi:16385		cas	786-19-6;	;kegg	C18968;	;formula	C11H16ClO2PS3
chebi:75314				peonidin		COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O	InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1	peonidin(1+)	301.27080	C16H13O6	XFDQJKDGGOEYPI-UHFFFAOYSA-O	3,4',5,7-tetrahydroxy-3'-methoxyflavylium	3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium	3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium	peonidin cation	3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride		chebi:16366		wikipedia	Peonidin;	;kegg	C08726;	;formula	C16H13O6;	;lipid_maps_instance	LMPK12010006;	;cas	134-01-0;	;metacyc	CPD-15052;	;reaxys	1690552;	;pmid	23419638	23419068
chebi:2904				atenolol		atenolol	2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide	METKIMKYRPQLGS-UHFFFAOYSA-N	atenololum	CC(C)NCC(O)COc1ccc(CC(N)=O)cc1	2-(p-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide	InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)	C14H22N2O3	4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide	266.33610	1-p-Carbamoylmethylphenoxy-3-isopropylamino-2-propanol		chebi:23981	chebi:29347	chebi:35533		wikipedia	Atenolol;	;lincs	LSM-4355;	;kegg	D00235;	;formula	C14H22N2O3;	;beilstein	2739235;	;patent	US3663607	US3836671	DE2007751;	;reaxys	2739235;	;cas	29122-68-7;	;hmdb	HMDB01924;	;gmelin	2179742;	;drugbank	DB00335;	;pmid	9813739	23581644
chebi:93163				2-[5-[[3-(4-methylphenyl)-1-phenyl-4-pyrazolyl]methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]ethanesulfonic acid		485.603	InChI=1S/C22H19N3O4S3/c1-15-7-9-16(10-8-15)20-17(14-25(23-20)18-5-3-2-4-6-18)13-19-21(26)24(22(30)31-19)11-12-32(27,28)29/h2-10,13-14H,11-12H2,1H3,(H,27,28,29)	CC1=CC=C(C=C1)C2=NN(C=C2C=C3C(=O)N(C(=S)S3)CCS(=O)(=O)O)C4=CC=CC=C4	XEFPJRJQIDICJP-UHFFFAOYSA-N	C22H19N3O4S3				lincs	LSM-3480;	;formula	C22H19N3O4S3
chebi:71223				pralatrexate		pralatrexate	N-(4-(1-((2,4-Diamino-6-pteridinyl)methyl)-3-butynyl)benzoyl)-L-glutamic acid	N-{4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl}-L-glutamic acid	pralatrexato	Nc1nc(N)c2nc(CC(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1	(2S)-2-({4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl}amino)pentanedioic acid	pralatrexatum	Folotyn	InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1	C23H23N7O5	OGSBUKJUDHAQEA-WMCAAGNKSA-N	477.47260	HSDB 7786	10-Propargyl-10-deazaaminopterin	(2S)-2-((4-((1RS)-1-((2,4-Diaminopteridin-6-yl)methyl)but-3-ynyl)benzoyl)amino)pentanedioic acid		chebi:21650	chebi:73477		wikipedia	Pralatrexate;	;kegg	D05589;	;formula	C23H23N7O5;	;cas	146464-95-1;	;patent	WO2007023243	US2005267117	US2011190305	US6323205	US6028071;	;pmid	20739433	22921318	21591544	22534814	21841501	21245435	20669794	22076116	23032692	21179031	22457602	20622807	22394596	23115213	23008944	22362328	22343388	21939422	21417858	23040436	20702104	21726160	22542448	22789917	21956523;	;reaxys	6624234
chebi:93462				1'-(phenylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]		InChI=1S/C20H23N/c1-2-6-17(7-3-1)16-21-14-12-20(13-15-21)11-10-18-8-4-5-9-19(18)20/h1-9H,10-16H2	C1CC2(CCN(CC2)CC3=CC=CC=C3)C4=CC=CC=C41	GSXJSGMDWKPVBY-UHFFFAOYSA-N	C20H23N	277.404				lincs	LSM-3875;	;formula	C20H23N
chebi:90398				(3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one(1-)		WLWLDMLTAFSEDI-UHFFFAOYSA-M	Cl2-THPH(1-)	C12H13Cl2O4	C(CCCCC)(=O)C1=C(C(=C(C(=C1O)Cl)[O-])Cl)O	(3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one	3,5-dichloro-THPH(1-)	InChI=1S/C12H14Cl2O4/c1-2-3-4-5-6(15)7-10(16)8(13)12(18)9(14)11(7)17/h16-18H,2-5H2,1H3/p-1	dichloro-THPH(1-)	2,6-dichloro-4-hexanoyl-3,5-dihydroxyphenolate	292.136				pmid	9446571;	;formula	C12H13Cl2O4
chebi:74033				beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol		2-acetamido-2-deoxy-3-O-beta-D-glucopyranosyl-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-glucopyranose	beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,polycis-undecaprenol	CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1	WZXSCLOEBAZOTJ-RDRPKIEGSA-N	1292.59540	C69H115NO17P2		chebi:26186		pmid	18487334;	;formula	C69H115NO17P2
chebi:119066				2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		411.495	C23H29N3O4	InChI=1S/C23H29N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-9,12,16,19-21,27H,10-11,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19-,20-,21+/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3	YNMAXJORQBUKHH-LRGNLBRXSA-N				lincs	LSM-30515;	;formula	C23H29N3O4
chebi:97947				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1,3-thiazol-2-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide		C27H38N4O5S	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4	530.682	FGARXSMYVPQAMN-IMWIBFENSA-N	InChI=1S/C27H38N4O5S/c1-18-14-31(16-25-28-9-12-37-25)19(2)17-36-23-13-21(29-26(32)20-7-10-35-11-8-20)5-6-22(23)27(33)30(3)15-24(18)34-4/h5-6,9,12-13,18-20,24H,7-8,10-11,14-17H2,1-4H3,(H,29,32)/t18-,19+,24+/m1/s1		chebi:24995		lincs	LSM-9326;	;formula	C27H38N4O5S
chebi:76143				(2R,3S)-trans-epsilon-viniferin		InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28-/m0/s1	C28H22O6	5-{(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol	454.47070	Oc1ccc(\\C=C\\c2cc(O)cc3O[C@H]([C@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1	FQWLMRXWKZGLFI-PAKBJIOWSA-N				reaxys	5172828;	;formula	C28H22O6
chebi:57473				3'-demethylstaurosporinium(1+)		C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13	3'-demethylstaurosporinium cation	453.51240	(5S,6R,7R,9R)-6-hydroxy-5-methyl-7-methylazaniumyl-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one	C27H25N4O3	(5S,6R,7R,9R)-6-hydroxy-N,5-dimethyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-aminium	YFYYWLWHOINTHH-FCHZLITKSA-O	InChI=1S/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/p+1/t16-,19-,25-,27+/m1/s1				formula	C27H25N4O3
chebi:92557				2-(1H-benzimidazol-2-ylmethoxymethyl)-6-nitro-1H-benzimidazole		323.307	InChI=1S/C16H13N5O3/c22-21(23)10-5-6-13-14(7-10)20-16(19-13)9-24-8-15-17-11-3-1-2-4-12(11)18-15/h1-7H,8-9H2,(H,17,18)(H,19,20)	DXRYLXGMTVCDJM-UHFFFAOYSA-N	C16H13N5O3	C1=CC=C2C(=C1)NC(=N2)COCC3=NC4=C(N3)C=C(C=C4)[N+](=O)[O-]				lincs	LSM-2696;	;formula	C16H13N5O3
chebi:94989				1,1,1-trifluoro-2-heneicosa-6,9,12,15-tetraenone		PLWROONZUDKYKG-UHFFFAOYSA-N	356.466	C21H31F3O	InChI=1S/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3	CCCCCC=CCC=CCC=CCC=CCCCC(=O)C(F)(F)F		chebi:51839		lincs	LSM-6213;	;formula	C21H31F3O
chebi:58011				(1R,2R,3R)-prephytoene diphosphate(3-)		InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/p-3/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1	C40H65O7P2	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	{(1R,2R,3R)-2-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl}methyl diphosphate	(1R,2R,3R)-prephytoene diphosphate	(1R,2R,3R)-prephytoene diphosphate trianion	RVCNKTPCHZNAAO-UZDKSQMHSA-K	719.88740				formula	C40H65O7P2
chebi:58876				murideoxycholate		3alpha,6beta-dihydroxycholan-24-oate	murideoxycholate anion	(3alpha,5beta,6beta)-3,6-dihydroxycholan-24-oate	[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC([O-])=O	InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1	C24H39O4	DGABKXLVXPYZII-PLYQRAMGSA-M	6beta-hydroxylithocholate	391.56410		chebi:36235		formula	C24H39O4
chebi:96306				4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	FGMBKJAJBFHUEJ-SBZVUBOMSA-N	541.639	InChI=1S/C32H35N3O5/c1-22-18-35(23(2)21-36)31(37)28-16-26(11-7-10-24-8-5-4-6-9-24)17-33-30(28)40-29(22)20-34(3)19-25-12-14-27(15-13-25)32(38)39/h4-6,8-9,12-17,22-23,29,36H,10,18-21H2,1-3H3,(H,38,39)/t22-,23-,29+/m0/s1	C32H35N3O5		chebi:22723		lincs	LSM-7685;	;formula	C32H35N3O5
chebi:133663				thymol sulfate(1-)		NODSEPOUFZPJEQ-UHFFFAOYSA-M	C10H13O4S	thymol sulfate	InChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13)/p-1	5-methyl-2-(propan-2-yl)phenyl sulfate	C1(=C(C=C(C)C=C1)OS([O-])(=O)=O)C(C)C	229.274		chebi:58958		cas	89-83-8;	;kegg	C09908;	;formula	C10H13O4S
chebi:100986				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-pyridin-4-ylacetamide		LVKYMQHIUYSGLY-BCHMZHATSA-N	InChI=1S/C26H32N4O5/c1-29-8-10-30(11-9-29)25(33)15-19-14-21-20-13-18(28-24(32)12-17-4-6-27-7-5-17)2-3-22(20)35-26(21)23(16-31)34-19/h2-7,13,19,21,23,26,31H,8-12,14-16H2,1H3,(H,28,32)/t19-,21-,23+,26+/m1/s1	480.557	CN1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5	C26H32N4O5				lincs	LSM-12359;	;formula	C26H32N4O5
chebi:26551				ribaric acid		ribaric acid		chebi:25896		formula	
chebi:65135				8-oxo-GMP		8-oxo-7,8-dihydroguanosine 5'-(dihydrogen phosphate)	C10H14N5O9P	379.22000	8-oxo-7,8-dihydroguanosine 5'-phosphate	8-oxoguanosine 5'-phosphate	MDSQIQSLWQTQDK-UMMCILCDSA-N	InChI=1S/C10H14N5O9P/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(24-8)1-23-25(20,21)22/h2,4-5,8,16-17H,1H2,(H,12,19)(H2,20,21,22)(H3,11,13,14,18)/t2-,4-,5-,8-/m1/s1	Nc1nc2n([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c(=O)[nH]c2c(=O)[nH]1		chebi:37021		formula	C10H14N5O9P
chebi:35433		chebi:34855	chebi:32597		calcium bis(dihydrogenphosphate)		calcium bis(dihydrogen phosphate)	Monobasic calcium phosphate	[Ca++].OP(O)([O-])=O.OP(O)([O-])=O	monocalcium orthophosphate	Monocalcium phosphate	InChI=1S/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2	Calcium biphosphate	calcium bis(dihydrogenphosphate)	calcium dihydrogen orthophosphate	CaH4O8P2	Ca(H2PO4)2	YYRMJZQKEFZXMX-UHFFFAOYSA-L	acid calcium phosphate	primary calcium phosphate	monocalcium phosphate, monobasic	calcium superphosphate	234.05248	phosphoric acid, calcium salt (2:1)				wikipedia	Calcium_phosphate;	;cas	7758-23-8;	;kegg	C13556;	;formula	234.05248	CaH4O8P2
chebi:36298		chebi:19072	chebi:30901		1-naphthoate		LNETULKMXZVUST-UHFFFAOYSA-M	InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)/p-1	1-naphthoate(1-)	171.17208	[O-]C(=O)c1cccc2ccccc12	C11H7O2	naphthalene-1-carboxylate		chebi:25482		beilstein	3905477;	;gmelin	332225;	;metacyc	CPD-7615;	;formula	C11H7O2	171.17208;	;reaxys	3905477
chebi:61417				TDP(3-)		TDP trianion	415.16390	CYDYNVMCEGXBEM-JXOAFFINSA-K	Cc1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	5-methyluridine 5'-diphosphate	C10H13N2O12P2	TDP	InChI=1S/C10H16N2O12P2/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(23-9)3-22-26(20,21)24-25(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,11,15,16)(H2,17,18,19)/p-3/t5-,6-,7-,9-/m1/s1	5-methyluridine 5'-diphosphate(3-)				formula	C10H13N2O12P2
chebi:128150				2-cyclopropyl-N-[[(2S,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylacetamide		382.472	InChI=1S/C23H27FN2O2/c1-26(22(28)11-15-5-6-15)13-20-23(21(14-27)25-20)17-9-7-16(8-10-17)18-3-2-4-19(24)12-18/h2-4,7-10,12,15,20-21,23,25,27H,5-6,11,13-14H2,1H3/t20-,21+,23+/m1/s1	FUGXLABWRWCWSI-GIWBLDEGSA-N	C23H27FN2O2	CN(C[C@@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CC(=CC=C3)F)C(=O)CC4CC4				lincs	LSM-39705;	;formula	C23H27FN2O2
chebi:127613				N-[(2S,3R)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		BNEDOCMZXPXXCZ-LRAJWGHMSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@@H](C)CO	InChI=1S/C26H34F3N5O6/c1-14-11-34(15(2)13-35)24(37)19-10-18(30-22(36)8-9-26(27,28)29)6-7-20(19)39-21(14)12-33(5)25(38)31-23-16(3)32-40-17(23)4/h6-7,10,14-15,21,35H,8-9,11-13H2,1-5H3,(H,30,36)(H,31,38)/t14-,15+,21-/m1/s1	569.574	C26H34F3N5O6				lincs	LSM-39170;	;formula	C26H34F3N5O6
chebi:30421				bismuthane		[BiH3]	bismuth trihydride	trihydridobismuth	bismuthane	[H][Bi]([H])[H]	InChI=1S/Bi.3H	BPBOBPIKWGUSQG-UHFFFAOYSA-N	BiH3	bismuthine	212.00420				cas	7440-69-9	18288-22-7;	;kegg	C15471;	;gmelin	1083;	;formula	BiH3
chebi:93856				2-(tert-butylamino)-1-(2-chlorophenyl)ethanol		CC(C)(C)NCC(C1=CC=CC=C1Cl)O	C12H18ClNO	227.731	YREYLAVBNPACJM-UHFFFAOYSA-N	InChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3				lincs	LSM-4417;	;formula	C12H18ClNO
chebi:50714				hexahomomethionine		InChI=1S/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)	CSCCCCCCCCC(N)C(O)=O	233.37186	2-amino-10-(methylsulfanyl)decanoic acid	XVGBKWQWYRNGDG-UHFFFAOYSA-N	C11H23NO2S		chebi:86315	chebi:83925	chebi:26834		kegg	C17233;	;knapsack	C00007649;	;formula	C11H23NO2S
chebi:17727		chebi:26017	chebi:14790	chebi:8119		phorbol 13-butanoate		434.52256	FZXHDWWEDNRATG-JUDMOCROSA-N	C24H34O7	[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](O)[C@]1(OC(=O)CCC)[C@@]2([H])C1(C)C	(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl butyrate	Phorbol 13-butanoate	InChI=1S/C24H34O7/c1-6-7-17(26)31-24-18(21(24,4)5)15-9-14(11-25)10-22(29)16(8-12(2)19(22)27)23(15,30)13(3)20(24)28/h8-9,13,15-16,18,20,25,28-30H,6-7,10-11H2,1-5H3/t13-,15+,16-,18-,20-,22-,23-,24-/m1/s1		chebi:37532	chebi:50477		kegg	C03019;	;formula	C24H34O7
chebi:37497				1,2,5,6-tetrahydroxyanthraquinone		Oc1ccc2C(=O)c3c(O)c(O)ccc3C(=O)c2c1O	InChI=1S/C14H8O6/c15-7-3-1-5-9(13(7)19)12(18)6-2-4-8(16)14(20)10(6)11(5)17/h1-4,15-16,19-20H	272.20972	1,2,5,6-tetrahydroxyanthracene-9,10-dione	1,2,5,6-tetrahydroxyanthraquinone	C14H8O6	1,2,5,6-tetrahydroxy-9,10-anthraquinone	UIAOMKQPMHYQTQ-UHFFFAOYSA-N		chebi:37496		cas	632-77-9;	;beilstein	2148743;	;gmelin	412173;	;formula	C14H8O6
chebi:82870				(R)-econazole nitrate		DDXORDQKGIZAME-FERBBOLQSA-N	C18H16Cl3N3O4	1-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole nitrate	O[N+]([O-])=O.Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1	444.69600	InChI=1S/C18H15Cl3N2O.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4)/t18-;/m0./s1				formula	C18H16Cl3N3O4
chebi:110639				N-[(4R,7S,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		InChI=1S/C26H34N4O6/c1-15-12-30(25(32)18-6-7-18)16(2)14-35-22-9-8-19(27-24(31)21-10-17(3)36-28-21)11-20(22)26(33)29(4)13-23(15)34-5/h8-11,15-16,18,23H,6-7,12-14H2,1-5H3,(H,27,31)/t15-,16+,23-/m0/s1	C26H34N4O6	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4	498.572	ZNOAHICTVVWKDV-PXAQALGRSA-N		chebi:24995		lincs	LSM-22084;	;formula	C26H34N4O6
chebi:60892				polyamino carboxylic acid		aminopolycarboxylic acid	aminopolycarboxylic acids	polyamino carboxylic acids	complexone	complexones		chebi:33709		wikipedia	Aminopolycarboxylic_acid;	;formula	
chebi:50373				homatropine methylbromide		homatropine methylbromide	3-alpha-Hydroxy-8-methyl-1-alpha-H,5-alpha-H-tropanium bromide mandelate	Methylhomatropinum bromatum	InChI=1S/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;1H/q+1;/p-1	8-Methylhomatropinium bromide	370.28140	metilbromuro de homatropina	Omatropina metilbromuro	Tropinium methobromide mandelate	methylbromure d'homatropine	Methylhomatropine bromide	homatropini methylbromidum	C17H24NO3.Br	FUFVKLQESJNNAN-UHFFFAOYSA-M	3-[2-hydroxy(phenyl)acetoxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide	[Br-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)c1ccccc1				beilstein	3923192;	;drugbank	DB00725;	;kegg	D02070;	;formula	C17H24NO3.Br;	;cas	80-49-9
chebi:57440				N-ethylglycine zwitterion		C4H9NO2	YPIGGYHFMKJNKV-UHFFFAOYSA-N	2-(ethylazaniumyl)acetate	(ethylammonio)acetate	103.11980	CC[NH2+]CC([O-])=O	InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)	(ethylazaniumyl)acetate		chebi:66884		formula	C4H9NO2
chebi:53004				Ins-1-P-Cer(t18:0/2-OH-26:0)		IPC-3 (C26)	inositol-P-ceramide	PMXMKGYRVPAIJJ-CDDTYIOUSA-N	(2S,3S,4S)-2-{[(2S)-2-hydroxyhexacosanoyl]amino}-3,4-dihydroxyoctadecyl 1D-myo-inositol hydrogen phosphate	InsPCer-3 (C26)	InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)/t40-,41-,42-,43-,44-,45-,46+,47+,48+,49-/m0/s1	inositol-P-ceramide C (18:0/26:0)	(2S,3S,4S)-2-{[(2S)-2-hydroxyhexacosanoyl]amino}-3,4-dihydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate	C50H100NO13P	IPC	InsPCer	InsPCer-C (C26)	IPC-C (C26)	CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC	inositol-P-ceramide C (C26)	954.30170		chebi:46970	chebi:60245		pmid	18296751	7957179	9368039;	;formula	C50H100NO13P
chebi:131711				(S)-demethyl-4-deoxygadusol(1-)		C7H9O5	173.144	C1(C[C@@](CC(=C1O)[O-])(CO)O)=O	(5S)-2,5-dihydroxy-5-(hydroxymethyl)-3-oxocyclohex-1-en-1-olate	(S)-demethyl-4-deoxygadusol	InChI=1S/C7H10O5/c8-3-7(12)1-4(9)6(11)5(10)2-7/h8-9,11-12H,1-3H2/p-1/t7-/m0/s1	OWHGXOODGNBQRG-ZETCQYMHSA-M				pmid	22741921	20813918;	;formula	C7H9O5
chebi:105548				4-oxo-4-thiophen-2-ylbutanoic acid [2-(ethylamino)-2-oxoethyl] ester		C12H15NO4S	269.318	CDDQAQPBRRMWHR-UHFFFAOYSA-N	CCNC(=O)COC(=O)CCC(=O)C1=CC=CS1	InChI=1S/C12H15NO4S/c1-2-13-11(15)8-17-12(16)6-5-9(14)10-4-3-7-18-10/h3-4,7H,2,5-6,8H2,1H3,(H,13,15)		chebi:25754		lincs	LSM-16911;	;formula	C12H15NO4S
chebi:127162				(2S,3R)-2-(hydroxymethyl)-1-(4-oxanylmethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		InChI=1S/C22H33N3O3/c1-2-10-23-21(27)24-15-22(16-24)20(18-6-4-3-5-7-18)19(14-26)25(22)13-17-8-11-28-12-9-17/h3-7,17,19-20,26H,2,8-16H2,1H3,(H,23,27)/t19-,20-/m1/s1	387.517	C22H33N3O3	CCCNC(=O)N1CC2(C1)[C@@H]([C@H](N2CC3CCOCC3)CO)C4=CC=CC=C4	QMUJEDHAYZDYPI-WOJBJXKFSA-N				lincs	LSM-38723;	;formula	C22H33N3O3
chebi:48980				quinolin-7-ol		Oc1ccc2cccnc2c1	7-Quinolinol	145.15800	InChI=1S/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-6,11H	XCRPPAPDRUBKRJ-UHFFFAOYSA-N	quinolin-7-ol	C9H7NO	7-Chinolinol	7-Hydroxyquinoline				beilstein	113164;	;formula	C9H7NO;	;cas	580-20-1;	;reaxys	113164;	;metacyc	CPD-15131;	;pmid	23157383	21476526
chebi:58998				carbapenem MM22383		[H][C@]12CC(S\\C=C\\NC(C)=O)=C(N1C(=O)[C@]2([H])[C@H](C)O)C(O)=O	(5R,6S)-2-{[(E)-2-acetamidovinyl]sulfanyl}-6-[(1S)-1-hydroxyethyl]-2,3-didehydro-1-carbapenam-3-carboxylic acid	InChI=1S/C13H16N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/b4-3+/t6-,8+,10+/m0/s1	PRPNUZWHFGSGRV-RZFSBTTISA-N	(5R,6S)-3-{[(E)-2-acetamidovinyl]sulfanyl}-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid	C13H16N2O5S	312.34200	MM22383		chebi:79020	chebi:46634		cas	65322-98-7;	;beilstein	497581;	;kegg	C17398;	;pmid	3338858;	;formula	C13H16N2O5S
chebi:88477				DG(16:0/22:2(13Z,16Z)/0:0)		ZJCSFJOHCINPOJ-QIXAIMDBSA-N	Diacylglycerol	Diacylglycerol(16:0/22:2w6)	DAG(16:0/22:2n6)	DAG(16:0/22:2)	DAG(38:2)	DG(16:0/22:2w6)	Diglyceride	Diacylglycerol(16:0/22:2n6)	(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (13Z,16Z)-docosa-13,16-dienoate	C41H76O5	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	DAG(16:0/22:2w6)	DG(16:0/22:2n6)	Diacylglycerol(16:0/22:2)	649.041	1-Palmitoyl-2-docosadienoyl-sn-glycerol	InChI=1S/C41H76O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,39,42H,3-10,12,14-16,19-38H2,1-2H3/b13-11-,18-17-/t39-/m0/s1	DG(16:0/22:2)	Diacylglycerol(38:2)	DG(38:2)		chebi:18035		hmdb	HMDB07117;	;pmid	20671299;	;formula	C41H76O5
chebi:65937				futokadsurin B		InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3/t12-,13-,20-,21+/m1/s1	HSMDOSKNXLVXIP-JRWOZQDASA-N	(7R,8R,7'S,8'R)-3',4'-methylenedioxy-3,4-dimethoxy-7,7'-epoxylignan	5-[(2S,3R,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl]-1,3-benzodioxole	356.41230	COc1ccc(cc1OC)[C@@H]1O[C@@H]([C@H](C)[C@H]1C)c1ccc2OCOc2c1	C21H24O5		chebi:51681		pmid	15635246;	;formula	C21H24O5;	;reaxys	10102561
chebi:124832				4,4,4-trifluoro-N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	InChI=1S/C26H33F3N4O4/c1-17-13-33(18(2)16-34)25(36)21-12-20(31-24(35)6-9-26(27,28)29)4-5-22(21)37-23(17)15-32(3)14-19-7-10-30-11-8-19/h4-5,7-8,10-12,17-18,23,34H,6,9,13-16H2,1-3H3,(H,31,35)/t17-,18-,23+/m1/s1	PALRSHXOGLADEF-PNCHPQGNSA-N	522.561	C26H33F3N4O4				lincs	LSM-36274;	;formula	C26H33F3N4O4
chebi:92002				6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methylphenyl)methyl]-4-quinazolinamine		C24H21N3O2	CC1=CC(=CC=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCCO5	383.443	InChI=1S/C24H21N3O2/c1-16-3-2-4-17(11-16)14-25-24-20-12-18(5-7-21(20)26-15-27-24)19-6-8-22-23(13-19)29-10-9-28-22/h2-8,11-13,15H,9-10,14H2,1H3,(H,25,26,27)	XRSOWGONYCGLBZ-UHFFFAOYSA-N				lincs	LSM-1973;	;formula	C24H21N3O2
chebi:92726				1-(3-chlorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine		C1CN(CCN1S(=O)(=O)C2=CC(=CC=C2)Cl)S(=O)(=O)C3=CC4=C(C=C3)OCCO4	InChI=1S/C18H19ClN2O6S2/c19-14-2-1-3-15(12-14)28(22,23)20-6-8-21(9-7-20)29(24,25)16-4-5-17-18(13-16)27-11-10-26-17/h1-5,12-13H,6-11H2	C18H19ClN2O6S2	458.939	OHQRWSXUISHEHH-UHFFFAOYSA-N		chebi:35358		lincs	LSM-2915;	;formula	C18H19ClN2O6S2
chebi:58981				N-[(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]-betaAlaGlyGly		InChI=1S/C15H17IN4O8/c16-9-3-8(4-10(15(9)26)20(27)28)5-12(22)17-2-1-11(21)18-6-13(23)19-7-14(24)25/h3-4,26H,1-2,5-7H2,(H,17,22)(H,18,21)(H,19,23)(H,24,25)	PVVDIABOQGQVCB-UHFFFAOYSA-N	N-(4-hydroxy-3-iodo-5-nitrophenylacetyl)-beta-alanylglycylglycine	N-[(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]-beta-alanylglycylglycine	508.22200	C15H17IN4O8	OC(=O)CNC(=O)CNC(=O)CCNC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O		chebi:86421	chebi:47923		pmid	77841;	;formula	C15H17IN4O8
chebi:62642				beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-GlcN-1P		C58H100N2O54P2	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-[alpha-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)]-alpha-D-gulopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose	InChI=1S/C58H100N2O54P2/c59-23-31(76)30(75)20(103-49(23)114-116(93,94)95)9-96-48-24(60)32(77)43(113-115(90,91)92)22(104-48)11-98-57(55(86)87)2-15(110-58(56(88)89)1-12(67)25(70)41(111-58)13(68)3-61)44(42(112-57)14(69)4-62)106-53-40(85)46(108-51-38(83)34(79)27(72)17(6-64)100-51)45(107-50-37(82)33(78)26(71)16(5-63)99-50)21(105-53)10-97-54-47(36(81)29(74)19(8-66)102-54)109-52-39(84)35(80)28(73)18(7-65)101-52/h12-54,61-85H,1-11,59-60H2,(H,86,87)(H,88,89)(H2,90,91,92)(H2,93,94,95)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50+,51+,52-,53-,54-,57-,58-/m1/s1	1751.34310	PKKVBYHIVSUKDN-GSTFRGTQSA-N	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO	beta-Glc-(1->4)-[beta-Glc-(1->3)]-[alpha-Glc-(1->2)-beta-Glc-(1->6)]-alpha-Glc-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-beta-GlcN4P-(1->6)-alpha-GlcN-1P				pmid	21590368;	;formula	C58H100N2O54P2
chebi:78704				S. flexneri serotype 1b O-polysaccharide (O factor 9-positive)		[2)-alpha-L-Rhap(III)3/4Ac-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)2Ac-(1->3)-[alpha-D-Glcp-(1->4)]-beta-D-GlcpNAc-(1->]n	[2)-alpha-L-Rha(III)3/4Ac-(1->2)-alpha-L-Rha(II)-(1->3)-alpha-L-Rha(I)2Ac-(1->3)-[alpha-D-Glc-(1->4)]-beta-D-GlcNAc-(1->]n	(C36H57NO24)nH2O				pmid	22724405	24671799	19246033;	;formula	(C36H57NO24)nH2O
chebi:75493				3-O-sinapoylquinic acid		C18H22O10	(1R,3R,4S,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid	InChI=1S/C18H22O10/c1-26-11-5-9(6-12(27-2)16(11)22)3-4-14(20)28-13-8-18(25,17(23)24)7-10(19)15(13)21/h3-6,10,13,15,19,21-22,25H,7-8H2,1-2H3,(H,23,24)/b4-3+/t10-,13-,15+,18-/m1/s1	398.36130	DTJWTKVKHOJHJK-LTLLRWTCSA-N	COc1cc(cc(OC)c1O)\\C=C\\C(=O)O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O		chebi:36087	chebi:36123		formula	C18H22O10
chebi:125427				5-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol		GMRQFYUYWCNGIN-UHFFFAOYSA-N	416.637	InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3	C27H44O3	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C				lincs	LSM-36915;	;formula	C27H44O3
chebi:77279				1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate		1025.08220	C45H87O19P3	InChI=1S/C45H87O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h18,20,37,40-45,48-50H,3-17,19,21-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b20-18-/t37-,40-,41+,42+,43-,44-,45-/m1/s1	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1-stearoyl-2-oleoyl-phosphatidylinositol 4,5-biphosphate	1-octadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate	BWAQTKMFCCUVOJ-MDCBNCSGSA-N	(2R)-1-[(hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)propan-2-yl (9Z)-octadec-9-enoate		chebi:18348		formula	C45H87O19P3
chebi:101144				2-[(2R,4aS,12aR)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide		CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@H](CC[C@@H](O4)CC(=O)NCC5=CC=CC=C5OC)N(C3=O)C	InChI=1S/C31H35N3O7S/c1-20-8-12-24(13-9-20)42(37,38)33-22-10-15-28-25(16-22)31(36)34(2)26-14-11-23(41-29(26)19-40-28)17-30(35)32-18-21-6-4-5-7-27(21)39-3/h4-10,12-13,15-16,23,26,29,33H,11,14,17-19H2,1-3H3,(H,32,35)/t23-,26+,29+/m1/s1	GYVRMNXHBKDJFJ-IXLXJOPFSA-N	593.693	C31H35N3O7S		chebi:35358		lincs	LSM-12513;	;formula	C31H35N3O7S
chebi:115010				5-[1-[(3,5-dimethoxyphenyl)methylamino]ethylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione		359.377	InChI=1S/C18H21N3O5/c1-5-6-21-17(23)15(16(22)20-18(21)24)11(2)19-10-12-7-13(25-3)9-14(8-12)26-4/h5,7-9,19H,1,6,10H2,2-4H3,(H,20,22,24)	C18H21N3O5	AHTJFPVCZKLMIE-UHFFFAOYSA-N	CC(=C1C(=O)NC(=O)N(C1=O)CC=C)NCC2=CC(=CC(=C2)OC)OC		chebi:51681		lincs	LSM-26472;	;formula	C18H21N3O5
chebi:95475				N-[(2S,4aS,12aR)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-pyrazinecarboxamide		C28H35N5O5	521.609	InChI=1S/C28H35N5O5/c1-33-23-9-8-20(14-26(34)31-15-18-5-3-2-4-6-18)38-25(23)17-37-24-10-7-19(13-21(24)28(33)36)32-27(35)22-16-29-11-12-30-22/h7,10-13,16,18,20,23,25H,2-6,8-9,14-15,17H2,1H3,(H,31,34)(H,32,35)/t20-,23-,25-/m0/s1	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=NC=CN=C4)CC(=O)NCC5CCCCC5	KUAQBUHJEIVZQC-OPHFCASCSA-N		chebi:37622		lincs	LSM-6854;	;formula	C28H35N5O5
chebi:101288				N-[(2R,4aS,12aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide		GPWYEVCXUJXIOI-COVQPCOOSA-N	C31H30FN3O7	InChI=1S/C31H30FN3O7/c1-35-24-9-8-20(14-29(36)33-15-18-6-10-26-27(12-18)41-17-40-26)42-28(24)16-39-25-11-7-19(13-22(25)31(35)38)34-30(37)21-4-2-3-5-23(21)32/h2-7,10-13,20,24,28H,8-9,14-17H2,1H3,(H,33,36)(H,34,37)/t20-,24+,28+/m1/s1	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6	575.585				lincs	LSM-12654;	;formula	C31H30FN3O7
chebi:48607				lithium chloride		KWGKDLIKAYFUFQ-UHFFFAOYSA-M	cloruro de litio	lithium chloride	ClLi	chlorure de lithium	Lithiumchlorid	InChI=1S/ClH.Li/h1H;/q;+1/p-1	[Li+].[Cl-]	lithii chloridum	LiCl	42.39370				cas	7447-41-8;	;formula	ClLi
chebi:24031				ferulic acids				chebi:35618	chebi:24688		formula	
chebi:53289				donepezil		2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one	InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3	ADEBPBSSDYVVLD-UHFFFAOYSA-N	donepezilo	[H]C1(CC2CCN(CC2)Cc2ccccc2)Cc2cc(OC)c(OC)cc2C1=O	379.49200	donepezil	donepezilum	C24H29NO3		chebi:3992		wikipedia	Donepezil;	;beilstein	7081955;	;lincs	LSM-1598;	;kegg	D07869;	;formula	C24H29NO3;	;cas	120014-06-4;	;drugbank	DB00843;	;reaxys	7081955
chebi:103639				N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C27H43N5O6S/c1-19-14-32(20(2)17-33)27(34)23-13-22(29-39(35,36)26-16-31(6)18-28-26)10-11-24(23)38-21(3)9-7-8-12-37-25(19)15-30(4)5/h10-11,13,16,18-21,25,29,33H,7-9,12,14-15,17H2,1-6H3/t19-,20-,21-,25-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C	C27H43N5O6S	ULMVXXWMSACXHE-QTDDQOEGSA-N	565.727		chebi:24995		lincs	LSM-14983;	;formula	C27H43N5O6S
chebi:18090		chebi:19966	chebi:1455	chebi:11758		3-aminopropanal		3-Aminopropanal	beta-Aminopropion aldehyde	73.09382	3-Aminopropionaldehyde	3-aminopropanal	C3H7NO	[H]C(=O)CCN	PCXDJQZLDDHMGX-UHFFFAOYSA-N	InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2		chebi:26282		cas	352-92-1;	;beilstein	1738024;	;kegg	C02229	C05665;	;formula	C3H7NO
chebi:68000				Docosyl trans-ferulate		502.76880	InChI=1S/C32H54O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-36-32(34)26-24-29-23-25-30(33)31(28-29)35-2/h23-26,28,33H,3-22,27H2,1-2H3/b26-24+	C32H54O4	USNYNNITUQSEEV-SHHOIMCASA-N	CCCCCCCCCCCCCCCCCCCCCCOC(=O)\\C=C\\c1ccc(O)c(OC)c1		chebi:24689		pmid	21417387;	;formula	C32H54O4
chebi:31102				3,5,7,9,11,13,15-Heptaoxo-octadecanoyl-[acp]		C18H21O8SR	CCCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*]	3,5,7,9,11,13,15-Heptaoxo-octadecanoyl-[acp]				kegg	C12350;	;formula	C18H21O8SR
chebi:132239				PHA-533533		338.404	InChI=1S/C19H22N4O2/c1-12(19(25)20-17-11-16(21-22-17)14-4-5-14)13-6-8-15(9-7-13)23-10-2-3-18(23)24/h6-9,11-12,14H,2-5,10H2,1H3,(H2,20,21,22,25)/t12-/m0/s1	PHA 533533	C([C@@H](C)C1=CC=C(C=C1)N2C(CCC2)=O)(NC3=NNC(=C3)C4CC4)=O	UAOIPNOTWOYAMU-LBPRGKRZSA-N	(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide	PHA533533	C19H22N4O2		chebi:37622	chebi:74223		pmid	24004674	15828833;	;formula	C19H22N4O2
chebi:96798				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcyclohexanecarboxamide		C23H39N5O4	InChI=1S/C23H39N5O4/c1-17-12-28(18(2)15-29)22(30)10-7-11-27-13-20(24-25-27)16-32-21(17)14-26(3)23(31)19-8-5-4-6-9-19/h13,17-19,21,29H,4-12,14-16H2,1-3H3/t17-,18-,21-/m0/s1	449.588	AHKBAATWJXKTGZ-WFXMLNOXSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3CCCCC3)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8177;	;formula	C23H39N5O4
chebi:124922				1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[4-(4-morpholinylmethyl)phenyl]-4-indazolecarboxamide		C32H37N5O3	CC1=CC(=C(C(=O)N1)CNC(=O)C2=C3C=NN(C3=CC(=C2)C4=CC=C(C=C4)CN5CCOCC5)C6CCCC6)C	ZOIBZSZLMJDVDQ-UHFFFAOYSA-N	539.669	InChI=1S/C32H37N5O3/c1-21-15-22(2)35-32(39)28(21)18-33-31(38)27-16-25(17-30-29(27)19-34-37(30)26-5-3-4-6-26)24-9-7-23(8-10-24)20-36-11-13-40-14-12-36/h7-10,15-17,19,26H,3-6,11-14,18,20H2,1-2H3,(H,33,38)(H,35,39)				lincs	LSM-36366;	;formula	C32H37N5O3
chebi:118574				N-[(2-fluorophenyl)methyl]-2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		448.510	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC=CC=C3F	InChI=1S/C22H25FN2O5S/c1-15-6-9-18(10-7-15)31(28,29)25-20-11-8-17(30-21(20)14-26)12-22(27)24-13-16-4-2-3-5-19(16)23/h2-11,17,20-21,25-26H,12-14H2,1H3,(H,24,27)/t17-,20-,21-/m1/s1	C22H25FN2O5S	HGNKQCISEGSFPB-DUXKGJEZSA-N		chebi:35358		lincs	LSM-30023;	;formula	C22H25FN2O5S
chebi:60986				Ac-Cha-Gpg-Disc-Nle-betaPhPro-[S(oxaz)L]-NMe2		Ac-(Cha)(Gpg)(Disc)(Nle)(betaPhPro)[S(oxaz)L]-NMe2	AcChaGpgDiscNlebetaPhPro[S(oxaz)L]NMe2	N-({(3S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]isoindol-2-yl}carbonyl)-L-norleucyl-(3R)-N-{(1S)-1-[4-(dimethylcarbamoyl)-1,3-oxazol-2-yl]-2-hydroxyethyl}-3-phenyl-L-prolinamide	OUOIXSGQETWBKO-NIGJHBLGSA-N	C53H73N11O9	CCCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1	InChI=1S/C53H73N11O9/c1-5-6-21-39(51(71)63-27-24-38(34-17-11-8-12-18-34)44(63)47(68)58-41(30-65)49-59-42(31-73-49)50(70)61(3)4)57-48(69)45-37-20-14-13-19-36(37)29-64(45)52(72)43(35-22-25-62(26-23-35)53(54)55)60-46(67)40(56-32(2)66)28-33-15-9-7-10-16-33/h8,11-14,17-20,31,33,35,38-41,43-45,65H,5-7,9-10,15-16,21-30H2,1-4H3,(H3,54,55)(H,56,66)(H,57,69)(H,58,68)(H,60,67)/t38-,39+,40+,41+,43+,44+,45+/m1/s1	1008.21500		chebi:25676		pmid	17081730;	;formula	C53H73N11O9
chebi:101663				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		InChI=1S/C27H32N2O6/c1-33-19-8-5-16(6-9-19)14-28-25(31)13-20-12-22-21-11-18(29-27(32)17-3-2-4-17)7-10-23(21)35-26(22)24(15-30)34-20/h5-11,17,20,22,24,26,30H,2-4,12-15H2,1H3,(H,28,31)(H,29,32)/t20-,22+,24+,26-/m1/s1	COC1=CC=C(C=C1)CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5	C27H32N2O6	QQFSWHWRRZLIPD-GRTAZNFBSA-N	480.554				lincs	LSM-13026;	;formula	C27H32N2O6
chebi:36733				biladiene-ab		VHQVMRJAPIGWAG-UHFFFAOYSA-N	InChI=1S/C19H16N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-11,13,21-22H,12H2	C19H16N4	300.35730	5,23-dihydro-21H-biline	biladiene-ab	[H]C(c1ccc([nH]1)C([H])=C1C=CC(Cc2ccc[nH]2)=N1)=C1C=CC=N1	a,b-biladiene		chebi:36738		formula	C19H16N4
chebi:34283		chebi:569732		oxybenzone		InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3	2-Benzoyl-5-methoxyphenol	C14H12O3	228.24330	oxybenzonum	oxybenzone	Benzophenone-3	oxibenzona	COc1ccc(C(=O)c2ccccc2)c(O)c1	DXGLGDHPHMLXJC-UHFFFAOYSA-N	4-Methoxy-2-hydroxybenzophenone	2-Hydroxy-4-methoxybenzophenone	(2-hydroxy-4-methoxyphenyl)(phenyl)methanone		chebi:24677	chebi:25235		wikipedia	Oxybenzone;	;cas	131-57-7;	;lincs	LSM-3309;	;kegg	C14285	D05309;	;hmdb	HMDB15497;	;formula	C14H12O3	228.24330;	;drugbank	DB01428;	;beilstein	1913145;	;patent	US2861105	US2861104	US2773903	US3073866;	;reaxys	1913145;	;pmid	11169173
chebi:67372				(2R,3R)-3-hydroxy-5-methoxy-6,7- methylenedioxyflavanone		(6R,7R)-7-hydroxy-9-methoxy-6-phenyl-6,7-dihydro-8H-[1,3]dioxolo[4,5-g]chromen-8-one	314.28950	InChI=1S/C17H14O6/c1-20-17-12-10(7-11-16(17)22-8-21-11)23-15(14(19)13(12)18)9-5-3-2-4-6-9/h2-7,14-15,19H,8H2,1H3/t14-,15+/m0/s1	MJAIKSJQFBNFDU-LSDHHAIUSA-N	COc1c2OCOc2cc2O[C@@H]([C@@H](O)C(=O)c12)c1ccccc1	C17H14O6		chebi:38738	chebi:48039		reaxys	5605978;	;formula	C17H14O6;	;pmid	21542597
chebi:58087				N-(3-carboxylatopropionyl)-LL-2,6-diaminopimelate(2-)		N-(3-carboxylatopropionyl)-LL-2,6-diaminopimelate dianion	InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2/t6-,7-/m0/s1	(2S,6S)-2-azaniumyl-6-[(3-carboxylatopropanoyl)amino]heptanedioate	C11H16N2O7	GLXUWZBUPATPBR-BQBZGAKWSA-L	N-succinyl-LL-2,6-diaminopimelate	[NH3+][C@@H](CCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O)C([O-])=O	288.25390		chebi:59874		formula	C11H16N2O7
chebi:95401				(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		WIYHORLWMFSPCL-WLFCTYPLSA-N	InChI=1S/C32H47N3O6/c1-22-17-35(23(2)20-36)32(37)27-16-26(33(4)5)11-13-28(27)41-24(3)9-7-8-14-38-31(22)19-34(6)18-25-10-12-29-30(15-25)40-21-39-29/h10-13,15-16,22-24,31,36H,7-9,14,17-21H2,1-6H3/t22-,23-,24-,31-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	569.733	C32H47N3O6		chebi:24995		lincs	LSM-6780;	;formula	C32H47N3O6
chebi:119338				LSM-30787		521.649	VNUWVQZUCWANNH-WOVHNISZSA-N	C30H39N3O5	InChI=1S/C30H39N3O5/c1-19(2)38-30(36)31(5)16-26-20(3)15-33(21(4)17-34)29(35)28-27(23-12-8-7-11-22(23)18-37-26)24-13-9-10-14-25(24)32(28)6/h7-14,19-21,26,34H,15-18H2,1-6H3/t20-,21-,26-/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-30787;	;formula	C30H39N3O5
chebi:34306				20-HETE		NNDIXBJHNLFJJP-DTLRTWKJSA-N	InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-	(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid	20-Hydroxyicosatetraenoic acid	C20H32O3	320.46628	20-HETE	(5Z,8Z,11Z,14Z)-20-Hydroxyicosa-5,8,11,14-tetraenoic acid	20-Hete	20-Hydroxyeicosatetraenoic acid	OCCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O	20-hydroxyarachidonic acid	20-Hydroxy arachidonic acid		chebi:35868	chebi:36275		beilstein	4693091;	;cas	79551-86-3;	;kegg	C14748;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03060009
chebi:108909				N-[(2S,3S)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		C28H31FN6O5	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	550.582	InChI=1S/C28H31FN6O5/c1-17-14-35(18(2)16-36)27(38)21-5-4-6-22(33-26(37)23-13-30-11-12-31-23)25(21)40-24(17)15-34(3)28(39)32-20-9-7-19(29)8-10-20/h4-13,17-18,24,36H,14-16H2,1-3H3,(H,32,39)(H,33,37)/t17-,18+,24+/m0/s1	CPPFQQQOTXHNMM-HOOSLVGPSA-N				lincs	LSM-20308;	;formula	C28H31FN6O5
chebi:27707		chebi:12349	chebi:10378	chebi:12353	chebi:59076	chebi:22758		beta-D-Galp-(1->3)-D-GlcpNAc		HMQPEDMEOBLSQB-RPHKZZMBSA-N	beta-D-galactsyl-(1->3)-N-acetyl-D-glucosamine	beta-D-galactopyranosyl-(1->3)-N-acetyl-D-glucosamine	Galbeta1-3GlcNAc	Lacto-N-biose	betaGal1->3DGlcNAc	2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-glucopyranose	C14H25NO11	Galbeta1,3GlcNAc	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	beta-D-Gal-(1->3)-D-GlcNAc	InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1	383.34844	beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose				kegg	G00284	C06372;	;formula	C14H25NO11;	;beilstein	1356092;	;patent	US2010120096;	;pmid	19124470	21154671	2470785	19850285	1933953	24942885	19913595	19854932	1373551	19420691	18723650	7696864	4112563	20830443	26477523	10328550	17690443	2432147	2458640	2457603;	;reaxys	1356092
chebi:86412				3-oxochol-4-en-24-oyl-CoA(4-)		3-oxochol-4-en-24-oyl-coenzyme A(4-)	InChI=1S/C45H70N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h20,23-25,28-32,36-38,42,56-57H,6-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1	C45H66N7O18P3S	3-oxo-26,27-bisnorchol-4-en-24-oyl-coenzyme A(4-)	3-oxo-26,27-bisnorchol-4-en-24-oyl-CoA(4-)	3-oxo-26,27-bisnor-chol-4-en-24-oyl-CoA	VVQGMUPGBRZRFY-ABDXREKHSA-J	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3-OCO-CoA(4-)	1118.03000		chebi:131622		metacyc	CPD-13696;	;formula	C45H66N7O18P3S
chebi:29937				phosphanylium		32.98964	[PH2](+)	H2P	InChI=1S/H2P/h1H2/q+1	phosphanylium	dihydridophosphorus(1+)	PH2+	[H][P+][H]	UCEAQYMTODNVSU-UHFFFAOYSA-N	PH2(+)				cas	12339-26-3;	;formula	H2P
chebi:130618				(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-N-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)Br)C(=O)NC4=CC=C(C=C4)OC)CO	446.338	RQZQZBODUVFKHC-LSTHTHJFSA-N	C21H24BrN3O3	InChI=1S/C21H24BrN3O3/c1-24-18-8-3-13(22)11-17(18)20-16(19(24)12-26)9-10-25(20)21(27)23-14-4-6-15(28-2)7-5-14/h3-8,11,16,19-20,26H,9-10,12H2,1-2H3,(H,23,27)/t16-,19+,20-/m1/s1				lincs	LSM-42167;	;formula	C21H24BrN3O3
chebi:37012		chebi:21210	chebi:1020		L-3-oxoalanine		[H]C(=O)[C@H](N)C(O)=O	C3H5NO3	(2S)-2-amino-3-oxopropanoic acid	XMTCKNXTTXDPJX-REOHCLBHSA-N	InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/t2-/m0/s1	2-Ammoniomalonate semialdehyde	2-Aminomalonate semialdehyde	103.07674	L-alpha-formylglycine	3-oxo-L-alanine		chebi:83822	chebi:17740		kegg	C11822;	;formula	103.07674	C3H5NO3
chebi:90334				2-nitrophenyl N-acetyl-beta-D-glucosaminide		2-nitrophenyl 2-acetamido-2-deoxy-beta-D-glucopyranoside	2-Nitrophenyl 2-acetamido-2-deoxy-beta-D-glucopyranoside	o-nitrophenyl N-acetyl-beta-D-glucosaminide	C14H18N2O8	O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC=2C(=CC=CC2)[N+]([O-])=O)NC(=O)C)O)O)CO	PXMQUEGJJUADKD-DHGKCCLASA-N	342.302	InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-5-3-2-4-8(9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14-/m1/s1		chebi:61631		cas	13264-92-1;	;reaxys	50031;	;formula	C14H18N2O8
chebi:118680				N-[(3,5-difluorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(2-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C22H24F2N2O6S/c1-31-19-4-2-3-5-21(19)33(29,30)26-18-7-6-17(32-20(18)13-27)11-22(28)25-12-14-8-15(23)10-16(24)9-14/h2-10,17-18,20,26-27H,11-13H2,1H3,(H,25,28)/t17-,18+,20-/m1/s1	C22H24F2N2O6S	VAIOXDFGBLKFCW-WSTZPKSXSA-N	482.499	COC1=CC=CC=C1S(=O)(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=CC(=C3)F)F		chebi:35358		lincs	LSM-30129;	;formula	C22H24F2N2O6S
chebi:94916				3-cyclohexyl-1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	619.676	KVTKEIYDKINGSH-KYTVRQNUSA-N	InChI=1S/C31H40F3N5O5/c1-19-16-39(20(2)18-40)28(41)24-10-7-11-25(37-29(42)35-23-14-12-21(13-15-23)31(32,33)34)27(24)44-26(19)17-38(3)30(43)36-22-8-5-4-6-9-22/h7,10-15,19-20,22,26,40H,4-6,8-9,16-18H2,1-3H3,(H,36,43)(H2,35,37,42)/t19-,20-,26+/m1/s1	C31H40F3N5O5				lincs	LSM-6135;	;formula	C31H40F3N5O5
chebi:119693				N-[[(2S,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridinecarboxamide		GYAQMILCNYFRMN-HBUWYVDXSA-N	InChI=1S/C21H25BrN4O4/c1-13-10-26(14(2)12-27)20(28)16-8-15(22)9-24-19(16)30-18(13)11-25(3)21(29)17-6-4-5-7-23-17/h4-9,13-14,18,27H,10-12H2,1-3H3/t13-,14-,18-/m1/s1	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC=CC=N3)Br)[C@H](C)CO	C21H25BrN4O4	477.352		chebi:25529		lincs	LSM-31138;	;formula	C21H25BrN4O4
chebi:126904				4-[(3aS,4R,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		C29H31N3O4	485.575	InChI=1S/C29H31N3O4/c1-31(2)29(34)20-6-4-19(5-7-20)21-8-9-24-23(14-21)28-22(25(16-33)30-24)11-12-32(28)15-18-3-10-26-27(13-18)36-17-35-26/h3-10,13-14,22,25,28,30,33H,11-12,15-17H2,1-2H3/t22-,25-,28-/m0/s1	XZUSOFKMWDBHCV-ULNCZQIZSA-N	CN(C)C(=O)C1=CC=C(C=C1)C2=CC3=C(C=C2)N[C@H]([C@H]4[C@@H]3N(CC4)CC5=CC6=C(C=C5)OCO6)CO				lincs	LSM-38467;	;formula	C29H31N3O4
chebi:30116				dialuminium		InChI=1S/2Al	dialuminum	Al2	[Al]#[Al]	QSDQMOYYLXMEPS-UHFFFAOYSA-N	dialuminium	53.96308		chebi:33630		cas	32752-94-6;	;gmelin	453;	;formula	Al2
chebi:7510				neopinone		297.34840	C18H19NO3	InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3/t12-,17+,18+/m1/s1	Neopinone	LJVKMVSYTWPNGA-UUWFMWQGSA-N	COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC=C35	3-methoxy-17-methyl-8,14-didehydro-4,5alpha-epoxymorphinan-6-one				beilstein	44050;	;kegg	C06172;	;pmid	20228795;	;formula	C18H19NO3
chebi:65791				2-(3,4-dihydroxyphenyl)-ethyl-O-beta-D-glucopyranoside		OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	hydroxytyrosol glucoside	PQQITYGQJLPDFC-RKQHYHRCSA-N	C14H20O8	InChI=1S/C14H20O8/c15-6-10-11(18)12(19)13(20)14(22-10)21-4-3-7-1-2-8(16)9(17)5-7/h1-2,5,10-20H,3-4,6H2/t10-,11-,12+,13-,14-/m1/s1	316.30380	dopaol beta-D-glucoside	2-(3,4-dihydroxyphenyl)ethyl beta-D-glucopyranoside		chebi:22798		reaxys	5876669;	;formula	C14H20O8;	;pmid	21261296	15706916
chebi:52653				6-carboxy-2',4,4',5'7,7'-hexachlorofluorescein succinimidyl ester		680.05800	Oc1c(Cl)cc2c(Oc3c(Cl)c(O)c(Cl)cc3C22OC(=O)c3c(Cl)cc(C(=O)ON4C(=O)CCC4=O)c(Cl)c23)c1Cl	InChI=1S/C25H9Cl6NO9/c26-9-3-6(23(37)41-32-12(33)1-2-13(32)34)16(29)15-14(9)24(38)40-25(15)7-4-10(27)19(35)17(30)21(7)39-22-8(25)5-11(28)20(36)18(22)31/h3-5,35-36H,1-2H2	1-{[(2',4,4',5',7,7'-hexachloro-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-6-yl)carbonyl]oxy}pyrrolidine-2,5-dione	5(6)-carboxy-2',4,4',5'7,7'-hexachlorofluorescein succinimidyl ester	C25H9Cl6NO9	6-HEX SE	KBCLKGGWJLQAIU-UHFFFAOYSA-N				formula	C25H9Cl6NO9
chebi:51567				potassium triiodomercurate		InChI=1S/Hg.3HI.K/h;3*1H;/q+2;;;;+1/p-3	HgI3K	potassium triiodomercurate(II)	620.40000	[K+].I[Hg-](I)I	K[HgI3]	potassium triiodidomercurate	potassium triiodidomercurate(II)	VFWHGZWRMXRJRV-UHFFFAOYSA-K	potassium triiodomercurate(1-)	potassium triiodidomercurate(1-)				cas	22330-18-3;	;gmelin	107673;	;formula	HgI3K
chebi:90360				beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	V3Fuc-nLc6Cer	1318.194	C50H83N3O37R2	beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	[C@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(C)=O)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C)O[C@@H]4O[C@@H]([C@H](O)[C@@H]([C@H]4O)O)CO)CO)O[C@H]5[C@@H]([C@@H](NC(C)=O)[C@H](O[C@@H]6[C@H]([C@H](O[C@H]7[C@@H]([C@H]([C@H](OC[C@@H]([C@@H](*)O)NC(*)=O)O[C@@H]7CO)O)O)O[C@@H]([C@@H]6O)CO)O)O[C@@H]5CO)O		chebi:24121	chebi:36640		formula	C50H83N3O37R2
chebi:119600				3-fluoro-N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@H](C)CO	C26H29FN4O5S	YKMJVYSWBOXOTH-HOOSLVGPSA-N	528.598	InChI=1S/C26H29FN4O5S/c1-17-13-31(18(2)15-32)37(34,35)25-8-7-19(21-11-28-16-29-12-21)10-23(25)36-24(17)14-30(3)26(33)20-5-4-6-22(27)9-20/h4-12,16-18,24,32H,13-15H2,1-3H3/t17-,18+,24+/m0/s1				lincs	LSM-31046;	;formula	C26H29FN4O5S
chebi:66848				phosphatidylcholine 32:2		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC(32:2)	phosphatidylcholine(32:2)	C40H76NO8P	730.00710	GPCho(32:2)	PC 32:2		chebi:57643		formula	C40H76NO8P
chebi:124544				3-(1,3-benzodioxol-5-yl)-1-[[(2R,3S)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		NFPWWRWEUOWYBE-SRGWNRLKSA-N	InChI=1S/C26H34N4O6/c1-16-12-30(17(2)14-31)25(32)20-11-19(28(3)4)7-9-21(20)36-24(16)13-29(5)26(33)27-18-6-8-22-23(10-18)35-15-34-22/h6-11,16-17,24,31H,12-15H2,1-5H3,(H,27,33)/t16-,17+,24-/m0/s1	C26H34N4O6	498.572	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO				lincs	LSM-35986;	;formula	C26H34N4O6
chebi:119340				LSM-30789		C30H35N3O4	501.618	InChI=1S/C30H35N3O4/c1-21-17-33(22(2)19-34)29(35)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-37-28(21)18-32(3)30(36)31-24-12-5-4-6-13-24/h4-16,21-22,28,34H,17-20H2,1-3H3,(H,31,36)/t21-,22-,28+/m1/s1	ZZJDSLIFIRXZTN-XJGOYTCSSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO				lincs	LSM-30789;	;formula	C30H35N3O4
chebi:83294				(S)-fenpropidin		InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3/t16-/m0/s1	1-[(2S)-3-(4-tert-butylphenyl)-2-methylpropyl]piperidine	C[C@H](CN1CCCCC1)Cc1ccc(cc1)C(C)(C)C	273.45610	C19H31N	MGNFYQILYYYUBS-INIZCTEOSA-N		chebi:83291		formula	C19H31N
chebi:52252				QSY21 succinimidyl ester		2-[6-(1,3-dihydro-2H-isoindol-2-yl)-9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-3H-xanthen-3-ylidene]-2,3-dihydro-1H-isoindolium chloride	QSY 21	815.33200	MTVVRWVOXZSVBW-UHFFFAOYSA-M	InChI=1S/C45H39N4O7S.ClH/c50-42-17-18-43(51)49(42)56-45(52)29-19-21-48(22-20-29)57(53,54)41-12-6-5-11-38(41)44-36-15-13-34(46-25-30-7-1-2-8-31(30)26-46)23-39(36)55-40-24-35(14-16-37(40)44)47-27-32-9-3-4-10-33(32)28-47;/h1-16,23-24,29H,17-22,25-28H2;1H/q+1;/p-1	[Cl-].O=C1CCC(=O)N1OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1C1=c2ccc(cc2Oc2cc(ccc12)N1Cc2ccccc2C1)=[N+]1Cc2ccccc2C1	C45H39ClN4O7S				formula	C45H39ClN4O7S
chebi:58770				N-acetyl-alpha-neuraminate		[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO	N-acetyl-alpha-neuraminate	308.26190	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonate	SQVRNKJHWKZAKO-YRMXFSIDSA-M	InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11+/m0/s1	C11H18NO9		chebi:63551	chebi:35757		beilstein	5305673;	;formula	C11H18NO9
chebi:113094				LSM-24504		HAZSPZWIQCPUHC-UHFFFAOYSA-N	426.463	C23H26N2O6	InChI=1S/C23H26N2O6/c1-30-18-11-9-16(14-19(18)31-2)8-10-17(26)20-21(27)24-23(29)25(22(20)28)13-12-15-6-4-3-5-7-15/h6,8-11,14,20H,3-5,7,12-13H2,1-2H3,(H,24,27,29)	COC1=C(C=C(C=C1)C=CC(=O)C2C(=O)NC(=O)N(C2=O)CCC3=CCCCC3)OC				lincs	LSM-24504;	;formula	C23H26N2O6
chebi:98074				1-[(4R,7S,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		XLOJZIOISXYGBL-LZCXECNNSA-N	C28H40N4O4	InChI=1S/C28H40N4O4/c1-19(2)29-28(34)30-23-12-13-25-24(14-23)27(33)31(5)17-26(35-6)20(3)15-32(21(4)18-36-25)16-22-10-8-7-9-11-22/h7-14,19-21,26H,15-18H2,1-6H3,(H2,29,30,34)/t20-,21+,26+/m0/s1	496.643	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3		chebi:24995		lincs	LSM-9453;	;formula	C28H40N4O4
chebi:87677				(25R)-3beta-hydroxycholest-5-en-7-one-26-al		(25R)-3beta-hydroxy-7-oxocholest-5-en-26-al	(3beta,25R)-3-hydroxy-7-oxocholest-5-en-26-al	QIBLFDGXKLKYFD-HNFKANRHSA-N	414.622	(25R)-3beta-hydroxycholest-5-en-7-one-26-al	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C=C2C[C@H](C1)O)=O)[H])(CC[C@@]4([C@H](C)CCC[C@@H](C)C([H])=O)[H])[H])C)[H])C	C27H42O3	InChI=1S/C27H42O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15-18,20-23,25,29H,5-14H2,1-4H3/t17-,18-,20+,21-,22+,23+,25+,26+,27-/m1/s1		chebi:36884	chebi:131565	chebi:47789	chebi:35348		formula	C27H42O3
chebi:91248				L-cysteine hydrochloride hydrate		InChI=1S/C3H7NO2S.ClH.H2O/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H;1H2/t2-;;/m0../s1	L-cysteine hydrochloride--water (1/1)	L-cysteine hydrochloride monohydrate	(1R)-1-carboxy-2-sulfanylethan-1-aminium chloride--water (1/1)	Cysteine hydrochloride	L-Cysteine monohydrate monochloride	C([C@H](CS)N)(=O)O.Cl.O	(2R)-2-Amino-3-sulfanyl-propanoic acid hydrochloride monohydrate	175.636	QIJRTFXNRTXDIP-JIZZDEOASA-N	C3H10ClNO3S				wikipedia	Cysteine;	;kegg	D02326;	;formula	C3H10ClNO3S;	;cas	7048-04-6;	;drugbank	DB00151;	;reaxys	5158059
chebi:28137		chebi:4189	chebi:21031		D-glycero-D-manno-heptose 1-phosphate		[H][C@@]1(OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO	290.16176	KMEJCSKJXSBBAN-NNPWBXLPSA-N	D-glycero-D-manno-Heptose 1-phosphate	1-O-phosphono-D-glycero-Dmanno-heptopyranose	D-glycero-Dmanno-heptopyranose 1-(dihydrogen phosphate)	C7H15O10P	InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7?/m1/s1				kegg	C07838;	;formula	C7H15O10P
chebi:34568				Benzo[ghi]perylene		1,12-Benzoperylene	276.331	InChI=1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H	C22H12	Benzo[ghi]perylene	c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56	GYFAGKUZYNFMBN-UHFFFAOYSA-N				cas	191-24-2;	;kegg	C14318;	;formula	C22H12
chebi:94453				acetic acid [(3S,5S,9S,14S)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methyl-1-piperidin-1-iumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester		GVEAYVLWDAFXET-PLEMNMNKSA-N	CC(=O)O[C@H]1C[C@@H]2CCC3[C@@H](C2(CC1[N+]4(CCCCC4)C)C)CCC5([C@H]3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C	C35H60N2O4	572.863	InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27?,28-,29-,30?,31?,32-,33?,34?,35?/m0/s1				lincs	LSM-5168;	;formula	C35H60N2O4
chebi:99344				N-[(2S,3S)-4-[(4-fluorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC	C24H31FN2O7S	InChI=1S/C24H31FN2O7S/c1-16(12-27(17(2)14-28)35(30,31)20-8-6-19(25)7-9-20)23(32-4)13-26(3)24(29)18-5-10-21-22(11-18)34-15-33-21/h5-11,16-17,23,28H,12-15H2,1-4H3/t16-,17+,23+/m0/s1	QPCRGZWITIZHEP-YGKZAACZSA-N	510.578		chebi:35358		lincs	LSM-10723;	;formula	C24H31FN2O7S
chebi:27470		chebi:5140	chebi:42610	chebi:24075	chebi:569217		folic acid		Folsaeure	PteGlu	pteroyl-L-glutamic acid	N-pteroyl-L-glutamic acid	InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1	pteroyl-L-monoglutamic acid	Pteroylglutamic acid	vitamin M	vitamin Bc	FOLIC ACID	N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid	N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid	OVBPIULPVIDEAO-LBPRGKRZSA-N	441.39750	Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1	PGA	Folate	Folic acid	C19H19N7O6		chebi:37445	chebi:51569		wikipedia	Folic_Acid;	;lincs	LSM-5355;	;kegg	C00504	D00070;	;formula	C19H19N7O6;	;beilstein	100781;	;metacyc	CPD-12826;	;knapsack	C00001539;	;reaxys	100781;	;cas	59-30-3;	;pdbechem	FOL;	;drugbank	DB00158;	;pmid	11261364	11451208	14387833	17784727	15754725	9040515	19355913	24650098	18788725
chebi:89542				PC(18:2(9Z,12Z)/P-18:1(11Z))		ZBSQZEUBNKZCLS-JWWHMUFISA-N	PC(18:2w6/18:1w7)	PC(18:2/18:1)	C(C(COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)O/C=C\\CCCCCCCC/C=C\\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	1-Linoleoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphocholine	Phosphatidylcholine(36:3)	Phosphatidylcholine(18:2/18:1)	GPCho(18:2/18:1)	GPCho(18:2w6/18:1w7)	Lecithin	PC(18:2n6/18:1n7)	PC aa C36:3	trimethyl[2-({2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato}oxy)ethyl]azanium	GPCho(36:3)	C44H82NO7P	768.100	PC(36:3)	Phosphatidylcholine(18:2w6/18:1w7)	GPCho(18:2n6/18:1n7)	InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15-18,21,23,36,39,43H,6-14,19-20,22,24-35,37-38,40-42H2,1-5H3/b17-15-,18-16-,23-21-,39-36-	Phosphatidylcholine(18:2n6/18:1n7)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08161;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H82NO7P;	;pmid	24023812
chebi:62620				hexanoyl-CoA(4-)		3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(hexanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} diphosphate)	hexanoyl-coenzyme A	InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/t16-,20-,21-,22+,26-/m1/s1	OEXFMSFODMQEPE-HDRQGHTBSA-J	CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	hexanoyl-CoA	861.64500	caproyl-CoA(4-)	C27H42N7O17P3S		chebi:90546	chebi:77332		metacyc	HEXANOYL-COA;	;formula	C27H42N7O17P3S
chebi:65687				cudranian 1		DFSHKSZMUPLVMU-ISIWZGILSA-N	C28H26O12	OC[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)c(O)c(=O)c3c(O)c2Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	3,5-dihydroxy-6-(4-hydroxybenzyl)-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside	InChI=1S/C28H26O12/c29-11-19-22(33)24(35)26(37)28(40-19)39-17-10-18-20(21(32)16(17)9-12-1-5-14(30)6-2-12)23(34)25(36)27(38-18)13-3-7-15(31)8-4-13/h1-8,10,19,22,24,26,28-33,35-37H,9,11H2/t19-,22-,24+,26-,28-/m1/s1	554.49880	6-p-hydroxybenzyl kaempferol-7-O-beta-D-glucopyranoside		chebi:52144		pmid	19280148;	;formula	C28H26O12
chebi:94915				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		InChI=1S/C29H34N4O4/c1-20-16-33(21(2)19-34)29(36)24-10-7-11-25(31-28(35)23-12-14-30-15-13-23)27(24)37-26(20)18-32(3)17-22-8-5-4-6-9-22/h4-15,20-21,26,34H,16-19H2,1-3H3,(H,31,35)/t20-,21-,26-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO	GQBJBCNAEKUCKM-IPVFLDMMSA-N	502.606	C29H34N4O4		chebi:25529		lincs	LSM-6134;	;formula	C29H34N4O4
chebi:29401				tetrasulfur		IOOGPFMMGKCAGU-UHFFFAOYSA-N	InChI=1S/S4/c1-3-4-2	S=S=S=S	128.26400	tetrasulfur	S4		chebi:33414		gmelin	25835;	;formula	S4
chebi:126145				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C31H39N3O5S	565.726	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C31H39N3O5S/c1-22-18-34(23(2)21-35)31(36)17-27-16-28(32-40(4,37)38)14-15-29(27)39-30(22)20-33(3)19-24-10-12-26(13-11-24)25-8-6-5-7-9-25/h5-16,22-23,30,32,35H,17-21H2,1-4H3/t22-,23-,30+/m0/s1	XYJNBNRQTGEDGH-ZTNZZFSWSA-N				lincs	LSM-37712;	;formula	C31H39N3O5S
chebi:20141				3-methylsalicylic acid		3-Methylsalicylsaeure	o-Cresotic acid	C8H8O3	3-Methyl-2-hydroxybenzoic acid	2,3-Cresotinic acid	WHSXTWFYRGOBGO-UHFFFAOYSA-N	beta-Cresotinic acid	acide hydroxytoluique	o-Homosalicylic acid	3-MS	Cc1cccc(C(O)=O)c1O	2-Hydroxy-3-methylbenzoic acid	acido hidroxitoluico	o-Cresotinic acid	Hydroxytoluylsaeure	2-Hydroxy-m-toluic acid	hydroxytoluic acid	Cresotinic acid	Cresotic acid	Homosalicylic acid	152.14730	InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)	acidum hydroxytoluicum	2-hydroxy-3-methylbenzoic acid		chebi:25389		lincs	LSM-25625;	;kegg	C14088;	;hmdb	HMDB02390;	;formula	C8H8O3;	;cas	83-40-9;	;pmid	4850727	5866726	4932011;	;reaxys	2086811
chebi:118128				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]benzamide		AVWHUTQXLFJWQV-DNVJHFABSA-N	C1C[C@H]([C@H](O[C@H]1CC(=O)N2CCN(CC2)C3=CC=CC=C3)CO)NC(=O)C4=CC=CC=C4	437.532	InChI=1S/C25H31N3O4/c29-18-23-22(26-25(31)19-7-3-1-4-8-19)12-11-21(32-23)17-24(30)28-15-13-27(14-16-28)20-9-5-2-6-10-20/h1-10,21-23,29H,11-18H2,(H,26,31)/t21-,22-,23-/m1/s1	C25H31N3O4				lincs	LSM-29577;	;formula	C25H31N3O4
chebi:107496				N-(3,5-dimethoxyphenyl)-2-thiophenecarboxamide		COC1=CC(=CC(=C1)NC(=O)C2=CC=CS2)OC	BIDIAQAIXYPRDY-UHFFFAOYSA-N	InChI=1S/C13H13NO3S/c1-16-10-6-9(7-11(8-10)17-2)14-13(15)12-4-3-5-18-12/h3-8H,1-2H3,(H,14,15)	263.314	C13H13NO3S				lincs	LSM-18851;	;formula	C13H13NO3S
chebi:81411				alpha-L-Rhamnosyl-(1->3)-alpha-D-galactosyl-diphosphoundecaprenol		NIIZNTCKIIHQLM-PQZFNBIFSA-N	InChI=1S/C67H112O16P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-78-84(74,75)83-85(76,77)82-67-64(73)65(61(70)59(46-68)80-67)81-66-63(72)62(71)60(69)58(13)79-66/h24,26,28,30,32,34,36,38,40,42,44,58-73H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,74,75)(H,76,77)/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t58-,59+,60-,61-,62+,63+,64+,65-,66-,67+/m0/s1	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	C67H112O16P2	1235.54410		chebi:26187		kegg	C17959;	;formula	C67H112O16P2
chebi:110360				2-[(1S,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=NC=C5	PIVZJJFMUFHLSR-CLKGCZJISA-N	InChI=1S/C26H26FN3O6S/c27-17-1-4-20(5-2-17)37(33,34)30-18-3-6-23-21(11-18)22-12-19(35-24(15-31)26(22)36-23)13-25(32)29-14-16-7-9-28-10-8-16/h1-11,19,22,24,26,30-31H,12-15H2,(H,29,32)/t19-,22-,24-,26+/m0/s1	527.567	C26H26FN3O6S		chebi:35358		lincs	LSM-21809;	;formula	C26H26FN3O6S
chebi:40098				methyl (6-\{[(2R)-1-(4-\{3-[(2-methoxybenzyl)oxy]propoxy\}phenyl)-6-oxopiperazin-2-yl]methoxy\}-1H-indol-1-yl)acetate		KWJWTGNGIVRJJK-HHHXNRCGSA-N	methyl (6-{[(2R)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)-6-oxopiperazin-2-yl]methoxy}-1H-indol-1-yl)acetate	C33H37N3O7	587.66290	InChI=1S/C33H37N3O7/c1-39-31-7-4-3-6-25(31)22-41-16-5-17-42-28-12-9-26(10-13-28)36-27(19-34-20-32(36)37)23-43-29-11-8-24-14-15-35(30(24)18-29)21-33(38)40-2/h3-4,6-15,18,27,34H,5,16-17,19-23H2,1-2H3/t27-/m1/s1	METHYL (6-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETATE	[H]N1C([H])([H])C(=O)N(c2c([H])c([H])c(OC([H])([H])C([H])([H])C([H])([H])OC([H])([H])c3c([H])c([H])c([H])c([H])c3OC([H])([H])[H])c([H])c2[H])[C@@]([H])(C([H])([H])Oc2c([H])c([H])c3c([H])c([H])n(c3c2[H])C([H])([H])C(=O)OC([H])([H])[H])C1([H])[H]		chebi:46939		pdbechem	4LG;	;formula	C33H37N3O7
chebi:100696				1-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CHKBOEGZXMMFCS-DFIYOIEZSA-N	InChI=1S/C27H39N5O4/c1-6-11-29-27(34)30-22-9-10-23-24(13-22)36-18-20(3)32(16-21-8-7-12-28-14-21)15-19(2)25(35-5)17-31(4)26(23)33/h7-10,12-14,19-20,25H,6,11,15-18H2,1-5H3,(H2,29,30,34)/t19-,20+,25-/m0/s1	C27H39N5O4	497.631	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CN=CC=C3)C)OC)C		chebi:24995		lincs	LSM-12070;	;formula	C27H39N5O4
chebi:10983				(R)-3-hydroxybutyrate		(3R)-3-hydroxybutanoate	InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1	(R)-(-)-beta-hydroxybutyrate	C[C@@H](O)CC([O-])=O	(R)-3-hydroxybutanoate	D-3-hydroxybutyrate	103.09658	D-beta-hydroxybutyrate	(R)-3-Hydroxybutanoate	C4H7O3	WHBMMWSBFZVSSR-GSVOUGTGSA-M	3-D-hydroxybutyrate		chebi:37054		pmid	19304817;	;kegg	C01089;	;formula	C4H7O3;	;beilstein	6114857;	;reaxys	6114857;	;metacyc	CPD-335
chebi:86403				adenosylhopane		InChI=1S/C40H63N5O3/c1-23(9-10-26-31(46)32(47)35(48-26)45-22-44-30-33(41)42-21-43-34(30)45)24-13-18-37(4)25(24)14-19-39(6)28(37)11-12-29-38(5)17-8-16-36(2,3)27(38)15-20-40(29,39)7/h21-29,31-32,35,46-47H,8-20H2,1-7H3,(H2,41,42,43)/t23?,24?,25-,26+,27-,28+,29+,31+,32+,35+,37-,38-,39+,40+/m0/s1	CC(CC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C	adenosylhopene	30-(5'-Adenosyl)hopane	YCIUCIBXUZOYMY-WCEMGWLASA-N	C40H63N5O3	661.95990		chebi:22260		cas	97885-00-2;	;lipid_maps_instance	LMPR04000012;	;pmid	24425818	25242537	22221333	25117430	25658680	26032177	25155017;	;formula	C40H63N5O3;	;metacyc	CPD-14522
chebi:64729				glutathioselenol		N[C@@H](CCC(=O)N[C@@H](CS[SeH])C(=O)NCC(O)=O)C(O)=O	UUYVRXVWXDDDGX-WDSKDSINSA-N	386.28000	InChI=1S/C10H17N3O6SSe/c11-5(10(18)19)1-2-7(14)13-6(4-20-21)9(17)12-3-8(15)16/h5-6,21H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1	GSSeH	L-gamma-glutamyl-S-selanyl-L-cysteinylglycine	C10H17N3O6SSe				metacyc	CPD-13909;	;kegg	C18871;	;reaxys	22540004;	;formula	C10H17N3O6SSe;	;pmid	9850565	235962
chebi:38181				pyridinemonocarboxylate		pyridinemonocarboxylates		chebi:35757		formula	
chebi:18555				(3,5-dichlorophenyl)ureidoformate		[(3,5-dichlorophenyl)carbamoyl]carbamate	[O-]C(=O)NC(=O)Nc1cc(Cl)cc(Cl)c1	C9H7Cl2N2O3	248.04238	N-[(3,5-dichlorophenyl)carbamoyl]glycinate	N-{[(3,5-dichlorophenyl)amino]carbonyl}glycinate	InChI=1S/C8H6Cl2N2O3/c9-4-1-5(10)3-6(2-4)11-7(13)12-8(14)15/h1-3H,(H,14,15)(H2,11,12,13)/p-1	(3,5-dichlorophenylurea)acetate	XWCIJFKZPJAVKD-UHFFFAOYSA-M		chebi:35757		cas	62584-33-2;	;formula	C9H7Cl2N2O3
chebi:101457				2-[(2S,5S,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	YLLZUOSUTCBCJJ-WUHBCXKYSA-N	450.526	InChI=1S/C22H27FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-9,12,15,18,20-21,25-26H,10-11,13-14H2,1H3,(H,24,27)/t15-,18+,20+,21-/m1/s1	C22H27FN2O5S				lincs	LSM-12820;	;formula	C22H27FN2O5S
chebi:89438				PC(18:3(9Z,12Z,15Z)/18:0)		C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:3n3/18:0)	Lecithin	C44H82NO8P	GPCho(18:3w3/18:0)	1-a-Linolenoyl-2-stearoyl-sn-glycero-3-phosphocholine	PC(18:3w3/18:0)	PC(36:3)	GPCho(18:3/18:0)	Phosphatidylcholine(18:3w3/18:0)	trimethyl(2-{[(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium	GPCho(18:3n3/18:0)	PC(18:3/18:0)	784.099	QAVRIJZWHPNXBW-BHLPDSGJSA-N	Phosphatidylcholine(36:3)	GPCho(36:3)	PC aa C36:3	PC(18:3n3/18:0)	1-alpha-Linolenoyl-2-stearoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:3/18:0)	InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,42H,6-7,9,11-13,15,17-19,21,23-41H2,1-5H3/b10-8-,16-14-,22-20-/t42-/m1/s1		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08201;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H82NO8P;	;pmid	24023812
chebi:92420				2-[[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)thio]methyl]benzonitrile		345.218	InChI=1S/C14H9BrN4S/c15-11-5-12-13(17-7-11)19-14(18-12)20-8-10-4-2-1-3-9(10)6-16/h1-5,7H,8H2,(H,17,18,19)	C1=CC=C(C(=C1)CSC2=NC3=NC=C(C=C3N2)Br)C#N	C14H9BrN4S	DEYMHFHACXKPOV-UHFFFAOYSA-N				lincs	LSM-2522;	;formula	C14H9BrN4S
chebi:90341				4-nitrophenyl N-acetyl-alpha-D-glucosaminide		p-nitrophenyl 2-acetamido-2-deoxy-alpha-D-glucoside	4-nitrophenyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside	C14H18N2O8	p-nitrophenyl N-acetyl-alpha-D-glucosaminide	OMRLTNCLYHKQCK-KSTCHIGDSA-N	4'-Nitrophenyl-2-acetamido-2-deoxy-alpha-D-glucopyranoside	O1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC=2C=CC(=CC2)[N+]([O-])=O)NC(=O)C)O)O)CO	342.302	InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14+/m1/s1	4-nitrophenyl 2-acetamido-2-deoxy-alpha-D-glucoside		chebi:27425		cas	10139-02-3;	;reaxys	1269349;	;formula	C14H18N2O8
chebi:31943				Oxatomide		C27H30N4O	Oxatomide				cas	60607-34-3;	;kegg	D01773;	;formula	C27H30N4O
chebi:100797				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-(3-methylphenyl)sulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		InChI=1S/C29H36N4O7S/c1-18-8-7-9-23(12-18)41(36,37)33-15-19(2)27(38-6)16-32(5)29(35)24-14-22(10-11-26(24)39-17-20(33)3)30-28(34)25-13-21(4)40-31-25/h7-14,19-20,27H,15-17H2,1-6H3,(H,30,34)/t19-,20-,27-/m1/s1	C29H36N4O7S	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=CC(=C4)C	JQKUTVGMEZZDSF-SEXOINJZSA-N	584.686		chebi:24995		lincs	LSM-12171;	;formula	C29H36N4O7S
chebi:121922				2-(1,3-benzothiazol-2-ylthio)-N-[2-chloro-5-(4-morpholinylsulfonyl)phenyl]acetamide		C1COCCN1S(=O)(=O)C2=CC(=C(C=C2)Cl)NC(=O)CSC3=NC4=CC=CC=C4S3	C19H18ClN3O4S3	VWDPRWUEDMNQFB-UHFFFAOYSA-N	484.016	InChI=1S/C19H18ClN3O4S3/c20-14-6-5-13(30(25,26)23-7-9-27-10-8-23)11-16(14)21-18(24)12-28-19-22-15-3-1-2-4-17(15)29-19/h1-6,11H,7-10,12H2,(H,21,24)		chebi:35358		lincs	LSM-33365;	;formula	C19H18ClN3O4S3
chebi:124993				(6aR,12bS)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol		InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m1/s1	267.323	BGOQGUHWXBGXJW-RHSMWYFYSA-N	C17H17NO2	C1CC2=CC(=C(C=C2[C@@H]3[C@@H]1NCC4=CC=CC=C34)O)O				lincs	LSM-36453;	;formula	C17H17NO2
chebi:114066				(2R)-2-[(4R,5S)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		DTSMYPYKMZUDTF-STXHMFSFSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@@H]1CNC)[C@H](C)CO	C21H27FN2O4S	InChI=1S/C21H27FN2O4S/c1-14-12-24(15(2)13-25)29(26,27)21-9-8-16(17-6-4-5-7-18(17)22)10-19(21)28-20(14)11-23-3/h4-10,14-15,20,23,25H,11-13H2,1-3H3/t14-,15-,20-/m1/s1	422.515				lincs	LSM-25498;	;formula	C21H27FN2O4S
chebi:97637				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide		InChI=1S/C22H26N6O4/c1-31-20-5-3-2-4-16(20)19-13-28(27-26-19)11-8-15-6-7-17(21(14-29)32-15)25-22(30)18-12-23-9-10-24-18/h2-5,9-10,12-13,15,17,21,29H,6-8,11,14H2,1H3,(H,25,30)/t15-,17-,21-/m0/s1	C22H26N6O4	COC1=CC=CC=C1C2=CN(N=N2)CC[C@@H]3CC[C@@H]([C@@H](O3)CO)NC(=O)C4=NC=CN=C4	438.480	WCJFLIIYNCSVNP-WJPUGNRLSA-N				lincs	LSM-9016;	;formula	C22H26N6O4
chebi:77674				queuine(1+)		278.28660	Nc1nc2[nH]cc(C[NH2+][C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1	WYROLENTHWJFLR-ACLDMZEESA-O	InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/p+1/t6-,7-,9+/m0/s1	(1S,4S,5R)-N-[(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-4,5-dihydroxycyclopent-2-en-1-aminium	queuine	C12H16N5O3				formula	C12H16N5O3
chebi:49189				pristanal		C19H38O	2,6,10,14-tetramethylpentadecanal	InChI=1S/C19H38O/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20/h15-19H,6-14H2,1-5H3	CC(C)CCCC(C)CCCC(C)CCCC(C)C=O	282.50442	IZJRIIWUSIGEAJ-UHFFFAOYSA-N		chebi:49188		beilstein	2089300;	;formula	C19H38O
chebi:72932				cardiolipin 80:15(2-)		1546.0171	CL 80:15	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C89H142O17P2		chebi:62237		pmid	18454555	18373617	18703489;	;formula	C89H142O17P2
chebi:53009				naphthalenediamine		diaminonaphthalene		chebi:35410		
chebi:118338				2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(1-methyl-4-imidazolyl)sulfonylamino]-2-oxanyl]-N-(4-phenylphenyl)acetamide		484.570	CN1C=C(N=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	C24H28N4O5S	InChI=1S/C24H28N4O5S/c1-28-14-24(25-16-28)34(31,32)27-21-12-11-20(33-22(21)15-29)13-23(30)26-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,14,16,20-22,27,29H,11-13,15H2,1H3,(H,26,30)/t20-,21+,22+/m0/s1	FWLXELJMTMEYKB-BHDDXSALSA-N				lincs	LSM-29787;	;formula	C24H28N4O5S
chebi:33025				[Eu(atta)](-)		[2,2',2'',2'''-[(4'-anthracen-9-yl-2,2':6',2''-terpyridine-6,6''-diyl)bis(methylenenitrilo)]tetraacetato-kappaO]europate(III)	847.64046	[2,2',2'',2'''-[(4'-anthracen-9-yl-2,2':6',2''-terpyridine-6,6''-diyl)bis(methylenenitrilo)]tetraacetato-kappaO]europate(1-)	InChI=1S/C39H33N5O8.Eu/c45-35(46)20-43(21-36(47)48)18-27-9-5-13-31(40-27)33-16-26(39-29-11-3-1-7-24(29)15-25-8-2-4-12-30(25)39)17-34(42-33)32-14-6-10-28(41-32)19-44(22-37(49)50)23-38(51)52;/h1-17H,18-23H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52);/q;+3/p-4	LKEOPFHYBLEOQI-UHFFFAOYSA-J	ATTA-Eu(3+)	[Eu+3].[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)-c1c2ccccc2cc2ccccc12	C39H29EuN5O8				gmelin	2399330;	;formula	C39H29EuN5O8
chebi:41074				(4S)-4-\{[(5-amino-6-oxo-2-thiophen-2-ylpyrimidin-1(6H)-yl)acetyl]amino\}-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide		540.58455	(4S)-4-{[(5-amino-6-oxo-2-thiophen-2-ylpyrimidin-1(6H)-yl)acetyl]amino}-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide	[H]N([H])c1c([H])nc(-c2sc([H])c([H])c2[H])n(c1=O)C([H])([H])C(=O)N([H])[C@]([H])(C(=O)C(F)(F)C(=O)N([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]	InChI=1S/C23H30F2N6O5S/c1-14(2)18(19(33)23(24,25)22(35)27-5-6-30-7-9-36-10-8-30)29-17(32)13-31-20(16-4-3-11-37-16)28-12-15(26)21(31)34/h3-4,11-12,14,18H,5-10,13,26H2,1-2H3,(H,27,35)(H,29,32)/t18-/m0/s1	C23H30F2N6O5S	2-[5-AMINO-6-OXO-2-(2-THIENYL)-1,6-DIHYDROPYRIMIDIN-1-YL)-N-[3,3-DIFLUORO -1-ISOPROPYL-2-OXO-3-(N-(2-MORPHOLINO ETHYL)CARBAMOYL]PROPYL]ACETAMIDE	SZYHELVLDPKTOS-SFHVURJKSA-N		chebi:29347		pdbechem	BDK;	;formula	C23H30F2N6O5S
chebi:131535				N-hexacosenoyl-15-methylhexadecasphingosine		Cer 43:2;2	C(CCCCCCC(C)C)CC\\C=C\\[C@@H](O)[C@@H](NC(=O)*)CO	Cer (d17:1;2/26:1)	662.1240	N-hexacosenoyl-15-methylhexadecasphing-4-enine	C43H83NO3		chebi:70846		pmid	23894595;	;formula	C43H83NO3
chebi:63025				alpha-D-Gal-(1->4)-beta-D-Gal-OEt		C14H26O11	CCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	KTBPXDPDLAKMMM-AGMWUUFMSA-N	alpha-D-Galp-(1->4)-beta-D-Galp-OEt	Galalpha1-4Galbeta-OEt	370.34960	alpha-D-galactosyl-(1->4)-beta-D-galactosyl-OEt	ethyl alpha-D-galactosyl-(1->4)-beta-D-galactoside	ethyl alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranoside	ethyl 4-O-alpha-D-galactopyranosyl-beta-D-galactopyranoside	InChI=1S/C14H26O11/c1-2-22-13-11(21)9(19)12(6(4-16)24-13)25-14-10(20)8(18)7(17)5(3-15)23-14/h5-21H,2-4H2,1H3/t5-,6-,7+,8+,9-,10-,11-,12+,13-,14-/m1/s1				reaxys	5762078;	;formula	C14H26O11;	;pmid	2456994
chebi:93677				2-hydroxy-6-methyl-3-propan-2-ylbenzoic acid		194.227	InChI=1S/C11H14O3/c1-6(2)8-5-4-7(3)9(10(8)12)11(13)14/h4-6,12H,1-3H3,(H,13,14)	FNWNGQGTFICQJU-UHFFFAOYSA-N	C11H14O3	CC1=C(C(=C(C=C1)C(C)C)O)C(=O)O				lincs	LSM-4155;	;formula	C11H14O3
chebi:108176				6-[[[2-(phenylmethylthio)-4-pyrimidinyl]hydrazo]methylidene]-1-cyclohexa-2,4-dienone		C1=CC=C(C=C1)CSC2=NC=CC(=N2)NNC=C3C=CC=CC3=O	DRKXSXBEPDDWFK-UHFFFAOYSA-N	InChI=1S/C18H16N4OS/c23-16-9-5-4-8-15(16)12-20-22-17-10-11-19-18(21-17)24-13-14-6-2-1-3-7-14/h1-12,20H,13H2,(H,19,21,22)	C18H16N4OS	336.413				lincs	LSM-19553;	;formula	C18H16N4OS
chebi:103366				1-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		InChI=1S/C29H50N4O5/c1-8-14-32(7)18-27-21(4)17-33(22(5)19-34)28(35)25-16-24(31-29(36)30-20(2)3)12-13-26(25)38-23(6)11-9-10-15-37-27/h12-13,16,20-23,27,34H,8-11,14-15,17-19H2,1-7H3,(H2,30,31,36)/t21-,22+,23+,27-/m0/s1	OXLKGXSDHBDOHC-MTPWMDRRSA-N	C29H50N4O5	534.732	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C		chebi:24995		lincs	LSM-14710;	;formula	C29H50N4O5
chebi:117300				2-[(1S,3S,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		C28H35N3O6	DFSRPXMSRAMRJF-YSDDDFLKSA-N	InChI=1S/C28H35N3O6/c1-35-23-9-5-2-6-17(23)15-29-26(33)14-20-13-22-21-12-19(31-28(34)30-18-7-3-4-8-18)10-11-24(21)37-27(22)25(16-32)36-20/h2,5-6,9-12,18,20,22,25,27,32H,3-4,7-8,13-16H2,1H3,(H,29,33)(H2,30,31,34)/t20-,22-,25-,27+/m0/s1	509.595	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5				lincs	LSM-28749;	;formula	C28H35N3O6
chebi:84889				10-methylundecanoic acid		10-methylundecylic acid	CC(C)CCCCCCCCC(O)=O	QJRRBVNPIKYRQJ-UHFFFAOYSA-N	C12H24O2	10-methylundecanoic acid	200.31780	InChI=1S/C12H24O2/c1-11(2)9-7-5-3-4-6-8-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)	Isolauric acid		chebi:59554	chebi:39417	chebi:62499		cas	2724-56-3;	;reaxys	1762161;	;formula	C12H24O2;	;lipid_maps_instance	LMFA01020004
chebi:66591				longipedumin A		532.58100	C31H32O8	MWCNCFCBBXKOCI-CMTGZUNTSA-N	InChI=1S/C31H32O8/c1-17-13-20-14-22(34-3)29(35-4)27(33)25(20)26-21(15-23-30(31(26)36-5)38-16-37-23)28(18(17)2)39-24(32)12-11-19-9-7-6-8-10-19/h6-12,14-15,17-18,28,33H,13,16H2,1-5H3/b12-11+/t17-,18-,28-/m1/s1	(6R,7R,8R)-1-hydroxy-2,3,13-trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl (2E)-3-phenylprop-2-enoate	COc1cc2C[C@@H](C)[C@@H](C)[C@@H](OC(=O)\\C=C\\c3ccccc3)c3cc4OCOc4c(OC)c3-c2c(O)c1OC		chebi:35618	chebi:36087		pmid	16394567;	;formula	C31H32O8
chebi:127085				[(8R,9S,10S)-6-(cyclopropylmethyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		UFBMXAGIJLNIBJ-VXNXHJTFSA-N	InChI=1S/C24H35N3O/c1-25(2)13-5-6-19-9-11-21(12-10-19)24-22-17-26(16-20-7-8-20)14-3-4-15-27(22)23(24)18-28/h9-12,20,22-24,28H,3-4,7-8,13-18H2,1-2H3/t22-,23+,24-/m0/s1	381.555	C24H35N3O	CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CC4CC4				lincs	LSM-38648;	;formula	C24H35N3O
chebi:60704				(E)-3-(trifluoromethyl)cinnamic acid		OC(=O)\\C=C\\c1cccc(c1)C(F)(F)F	meta-(trifluoromethyl)cinnamic acid	(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid	(E)-3-trifluoromethylcinnamic acid	C10H7F3O2	InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+	trans-3-trifluoromethylcinnamic acid	(E)-m-(trifluoromethyl)cinnamic acid	216.15660	KSBWHDDGWSYETA-SNAWJCMRSA-N	m-(trifluoromethyl)cinnamic acid		chebi:23252		cas	67801-07-4;	;reaxys	2504993;	;formula	C10H7F3O2
chebi:105676				1-cyclohexyl-N-(3-methylbutyl)-5-benzimidazolecarboxamide		SLIIHTSTQKYFDX-UHFFFAOYSA-N	313.438	InChI=1S/C19H27N3O/c1-14(2)10-11-20-19(23)15-8-9-18-17(12-15)21-13-22(18)16-6-4-3-5-7-16/h8-9,12-14,16H,3-7,10-11H2,1-2H3,(H,20,23)	CC(C)CCNC(=O)C1=CC2=C(C=C1)N(C=N2)C3CCCCC3	C19H27N3O				lincs	LSM-17039;	;formula	C19H27N3O
chebi:105080				1-(2-ethoxyphenyl)-3-[[1-methyl-5-(1-piperidinylsulfonyl)-3-indolyl]methylideneamino]thiourea		OLICJMBCGOUBNZ-UHFFFAOYSA-N	499.652	CCOC1=CC=CC=C1NC(=S)NN=CC2=CN(C3=C2C=C(C=C3)S(=O)(=O)N4CCCCC4)C	InChI=1S/C24H29N5O3S2/c1-3-32-23-10-6-5-9-21(23)26-24(33)27-25-16-18-17-28(2)22-12-11-19(15-20(18)22)34(30,31)29-13-7-4-8-14-29/h5-6,9-12,15-17H,3-4,7-8,13-14H2,1-2H3,(H2,26,27,33)	C24H29N5O3S2				lincs	LSM-16443;	;formula	C24H29N5O3S2
chebi:108437				2-[3-[2-[4-(benzenesulfonyl)-1-piperazinyl]-2-oxoethyl]-4-oxo-1,3-benzothiazin-2-ylidene]acetonitrile		C22H20N4O4S2	InChI=1S/C22H20N4O4S2/c23-11-10-21-26(22(28)18-8-4-5-9-19(18)31-21)16-20(27)24-12-14-25(15-13-24)32(29,30)17-6-2-1-3-7-17/h1-10H,12-16H2	C1CN(CCN1C(=O)CN2C(=CC#N)SC3=CC=CC=C3C2=O)S(=O)(=O)C4=CC=CC=C4	GVNBQXUVOARBAP-UHFFFAOYSA-N	468.552				lincs	LSM-19813;	;formula	C22H20N4O4S2
chebi:75726				luteolin 3'-O-glucuronide		O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1	luteolin 3'-O-beta-D-glucoronopyranoside	InChI=1S/C21H18O12/c22-8-4-10(24)15-11(25)6-12(31-14(15)5-8)7-1-2-9(23)13(3-7)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1	JDOFZOKGCYYUER-ZFORQUDYSA-N	462.36040	C21H18O12	luteolin 3'-O-beta-D-glucopyranosiduronic acid	Luteolin 3'-glucuronide	5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl beta-D-glucopyranosiduronic acid		chebi:25091		reaxys	7060350;	;formula	C21H18O12;	;lipid_maps_instance	LMPK12110650
chebi:28130		chebi:10537	chebi:23604		13,14-dihydro-Delta(12)-prostaglandin J2		CCCCC[C@H](O)C\\C=C1/[C@@H](C\\C=C/CCCC(O)=O)C=CC1=O	(5Z,12E,15S)-15-hydroxy-11-oxoprosta-5,9,12-trien-1-oic acid	9-Deoxy-delta(9,12)-13,14-dihydro PGD2	334.44980	Dddd-PGD2	9-Deoxy-9,10-didehydro-12,13-didehydro-13,14-dihydroprostaglandin D2	C20H30O4	delta(12)-PGJ2	TUXFWOHFPFBNEJ-GJGHEGAFSA-N	InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1	delta-12-Prostaglandin J2	9-Deoxy-delta(9), delta(12)-13,14-dihydroprostaglandin D2	delta-12-PGJ2		chebi:25754		cas	87893-54-7;	;kegg	C05958;	;formula	C20H30O4;	;lipid_maps_instance	LMFA03010020
chebi:75197				tetrazolium violet(1+)		InChI=1S/C23H17N4/c1-3-11-19(12-4-1)23-24-26(20-14-5-2-6-15-20)27(25-23)22-17-9-13-18-10-7-8-16-21(18)22/h1-17H/q+1	tetrazolium purple(1+)	3-(1-naphthyl)-2,5-diphenyl-2H-tetrazol-3-ium	c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1cccc2ccccc12	YOJRTDXCZANBTO-UHFFFAOYSA-N	C23H17N4	349.40790	violet tetrazolium(1+)				formula	C23H17N4
chebi:60439				Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/24:0)		inositol phosphomannosylinositol phosphoceramide A (18:0/24:0)	(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-beta-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate	M(IP)2C-A	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC	InChI=1S/C60H117NO24P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(63)61-41(42(62)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-80-86(76,77)85-59-55(74)51(70)50(69)54(73)58(59)83-60-56(75)46(65)45(64)43(82-60)40-81-87(78,79)84-57-52(71)48(67)47(66)49(68)53(57)72/h41-43,45-60,62,64-75H,3-40H2,1-2H3,(H,61,63)(H,76,77)(H,78,79)/t41-,42+,43+,45+,46-,47-,48-,49+,50+,51+,52+,53+,54-,55+,56-,57-,58+,59+,60-/m0/s1	1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-beta-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl hydrogen phosphate]	inositol phosphomannosylinositol phosphoceramide A (C24)	JDYOTZJYALHJPI-VREYUTKGSA-N	C60H117NO24P2	M(IP)2C-1	1298.51080		chebi:62682		pmid	12923229	18296751;	;formula	C60H117NO24P2
chebi:68685				alpha-D-ribose 1-methylphosphonate 5-triphosphate(4-)		InChI=1S/C6H16O16P4/c1-23(9,10)20-6-5(8)4(7)3(19-6)2-18-25(14,15)22-26(16,17)21-24(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H,14,15)(H,16,17)(H2,11,12,13)/p-4/t3-,4-,5-,6-/m1/s1	464.04490	C6H12O16P4	alpha-D-ribose 1-methylphosphonate 5-triphosphate tetracation	CP([O-])(=O)O[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O	UXNHAIRVTPGNPL-KVTDHHQDSA-J				pmid	22089136;	;formula	C6H12O16P4
chebi:84683				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/22:0)		(2S,3R,4E)-2-(docosanoylamino)-3-hydroxyoctadec-4-en-1-yl (6R)-5-(acetylamino)-6-[(1R,2R)-1-({(6R)-5-(acetylamino)-6-[(1R,2R)-1-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-2,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranonosyl}oxy)-2,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	PWYVYIOONOENHF-RNFKGFJSSA-N	2476.69280	GQ1-d18:1/22:0	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)CO)C(O)=O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	InChI=1S/C110H190N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-74(139)116-60(61(130)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)54-156-100-85(145)84(144)90(72(52-123)159-100)161-102-87(147)98(91(73(53-124)160-102)162-99-79(115-59(7)129)92(82(142)70(50-121)157-99)163-101-86(146)97(83(143)71(51-122)158-101)170-109(105(152)153)43-63(132)76(112-56(4)126)94(167-109)81(141)67(136)47-118)171-110(106(154)155)45-65(134)78(114-58(6)128)96(169-110)89(69(138)49-120)165-108(104(150)151)44-64(133)77(113-57(5)127)95(168-108)88(68(137)48-119)164-107(103(148)149)42-62(131)75(111-55(3)125)93(166-107)80(140)66(135)46-117/h38,40,60-73,75-102,117-124,130-138,140-147H,8-37,39,41-54H2,1-7H3,(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,139)(H,148,149)(H,150,151)(H,152,153)(H,154,155)/b40-38+/t60-,61+,62-,63-,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,75+,76+,77+,78+,79+,80+,81+,82-,83-,84+,85+,86+,87+,88+,89+,90+,91-,92+,93+,94+,95+,96+,97-,98+,99-,100+,101-,102-,107+,108+,109-,110-/m0/s1	C110H190N6O55		chebi:36542		formula	C110H190N6O55;	;lipid_maps_instance	LMSP0601AU04
chebi:116927				5-nitro-2-thiophenecarboxylic acid [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] ester		C13H9Cl2N3O5S	390.200	CC(C(=O)NC1=C(C=C(C=N1)Cl)Cl)OC(=O)C2=CC=C(S2)[N+](=O)[O-]	DIBFLKMIZGLNLP-UHFFFAOYSA-N	InChI=1S/C13H9Cl2N3O5S/c1-6(12(19)17-11-8(15)4-7(14)5-16-11)23-13(20)9-2-3-10(24-9)18(21)22/h2-6H,1H3,(H,16,17,19)				lincs	LSM-28377;	;formula	C13H9Cl2N3O5S
chebi:103241				LSM-14585		HKPODECSJAYGRS-YAJHFMINSA-N	C22H29N3O4	399.484	CCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C=CC)[C@H]2N1C(=O)CC4CC4)CO	InChI=1S/C22H29N3O4/c1-3-5-14-8-9-17-19-15(11-24(17)22(14)29)16(12-26)20(21(28)23-4-2)25(19)18(27)10-13-6-7-13/h3,5,8-9,13,15-16,19-20,26H,4,6-7,10-12H2,1-2H3,(H,23,28)/t15-,16-,19+,20-/m1/s1		chebi:22475		lincs	LSM-14585;	;formula	C22H29N3O4
chebi:90765				D-glycero-D-gulo-heptopyranose		BGWQRWREUZVRGI-XJWWOKRRSA-N	C7H14O7	210.182	glucoheptose	InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3-,4-,5-,6-,7?/m1/s1	D-glucoheptose	D-glycero-D-gulo-heptopyranose	[C@@H]1(O)[C@H](O)[C@@H](O)[C@](OC1O)([C@H](O)CO)[H]		chebi:33918		pmid	26136755;	;formula	C7H14O7;	;reaxys	2327958
chebi:102542				LSM-13889		CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2C#N)C(=O)C3=CN=CC=C3)CO	SONVGTXFTWWDQR-GBESFXJTSA-N	InChI=1S/C20H19N3O2/c1-2-4-14-6-8-15(9-7-14)19-17(11-21)23(18(19)13-24)20(25)16-5-3-10-22-12-16/h2-10,12,17-19,24H,13H2,1H3/t17-,18-,19+/m0/s1	333.385	C20H19N3O2				lincs	LSM-13889;	;formula	C20H19N3O2
chebi:132061				N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine(1-)		N-(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoyl-taurine	N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-taurine(1-)	N-[12(S)-HPETE]-taurine(1-)	2-{[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino}ethane-1-sulfonate	C(=C/[C@H](C/C=C\\CCCCC)OO)\\C=C/C/C=C\\CCCC(=O)NCCS([O-])(=O)=O	InChI=1S/C22H37NO6S/c1-2-3-4-5-10-13-16-21(29-25)17-14-11-8-6-7-9-12-15-18-22(24)23-19-20-30(26,27)28/h7-11,13-14,17,21,25H,2-6,12,15-16,18-20H2,1H3,(H,23,24)(H,26,27,28)/p-1/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1	SSECKXODJGCASI-KUJNIBRASA-M	C22H36NO6S	442.591	N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoyl]taurine(1-)		chebi:132040		pmid	18311922;	;formula	C22H36NO6S
chebi:45358				tetramethylrosamine		C23H23N2O	InChI=1S/C23H23N2O/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16/h5-15H,1-4H3/q+1	N,N'-TETRAMETHYL-ROSAMINE	343.44150	N-[6-(dimethylamino)-9-phenyl-3H-xanthen-3-ylidene]-N-methylmethanaminium	CN(C)c1ccc2c(-c3ccccc3)c3ccc(cc3oc2c1)=[N+](C)C	NGSXFKKYKWBNPO-UHFFFAOYSA-N	6-(dimethylamino)-N,N-dimethyl-9-phenyl-3H-xanthen-3-iminium				pdbechem	ROS;	;pmid	19402665	16084725	20188065	22192051	15110836;	;formula	C23H23N2O
chebi:96826				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		DGDOMSZWPVXBGZ-IPJJNNNSSA-N	C23H35N5O5S	InChI=1S/C23H35N5O5S/c1-17-7-9-21(10-8-17)34(31,32)26(4)14-22-18(2)12-28(19(3)15-29)23(30)6-5-11-27-13-20(16-33-22)24-25-27/h7-10,13,18-19,22,29H,5-6,11-12,14-16H2,1-4H3/t18-,19-,22-/m0/s1	493.621	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8205;	;formula	C23H35N5O5S
chebi:112997				1-methyl-2-[(phenylthio)methyl]-3-indolecarbonitrile		C17H14N2S	InChI=1S/C17H14N2S/c1-19-16-10-6-5-9-14(16)15(11-18)17(19)12-20-13-7-3-2-4-8-13/h2-10H,12H2,1H3	CN1C2=CC=CC=C2C(=C1CSC3=CC=CC=C3)C#N	XUTSPRNFWFULEQ-UHFFFAOYSA-N	278.373				lincs	LSM-24407;	;formula	C17H14N2S
chebi:85281				N-(polyunsaturated fatty acyl)ethanolamine		polyunsaturated fatty acid 2-hydroxyethylamide	polyunsaturated fatty acyl ethanolamide	OCCNC([*])=O	C3H6NO2R	polyunsaturated fatty acid 2-hydroxyethylamides	N-polyunsaturated fatty acyl-ethanolamine	polyunsaturated fatty acyl ethanolamide s		chebi:29348	chebi:52640		formula	C3H6NO2R
chebi:59944				beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-alpha-D-Araf-(1->5)-alpha-D-Araf-OMe		beta-D-Ara-(1->2)-alpha-D-Ara-(1->3)-alpha-D-Ara-(1->5)-alpha-D-Ara-OMe	QGMGIKPYNHLWJP-PZAQJLKLSA-N	CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O	C21H36O17	InChI=1S/C21H36O17/c1-31-18-13(28)11(26)9(36-18)5-32-19-15(30)16(8(4-24)35-19)37-21-17(12(27)7(3-23)34-21)38-20-14(29)10(25)6(2-22)33-20/h6-30H,2-5H2,1H3/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16-,17+,18+,19+,20+,21-/m1/s1	560.50030	methyl beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranoside				beilstein	9106003;	;pmid	19577573;	;formula	C21H36O17
chebi:89577				PC(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))		GPCho(36:5)	Lecithin	Phosphatidylcholine(18:2/18:3)	C44H78NO8P	PC(18:2w6/18:3w3)	GPCho(18:2n6/18:3n3)	Phosphatidylcholine(18:2w6/18:3w3)	Phosphatidylcholine(36:5)	trimethyl(2-{[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium	1-Linoleoyl-2-alpha-linolenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:2n6/18:3n3)	InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,42H,6-8,10,12-13,18-19,24-41H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-/t42-/m1/s1	PC(18:2n6/18:3n3)	PC(18:2/18:3)	PC(36:5)	PC aa C36:5	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	780.067	GPCho(18:2/18:3)	1-Linoleoyl-2-a-linolenoyl-sn-glycero-3-phosphocholine	HZGAVPNEGHQJID-UNBCHYIMSA-N	GPCho(18:2w6/18:3w3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08141;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H78NO8P
chebi:68528				3-amino-3-phenylpropanoic acid		beta-Phenyl-beta-alanine	beta-phenylalanine	3-amino-3-phenylpropanoic acid	C9H11NO2	165.18910	InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)	NC(CC(O)=O)c1ccccc1	3-Amino-3-phenylpropionic acid	UJOYFRCOTPUKAK-UHFFFAOYSA-N	beta-phenyl-beta-alanine		chebi:33706		cas	614-19-7	1664-54-6;	;reaxys	2803286;	;formula	C9H11NO2
chebi:82373				N-Nitroso-N-methylurethane		CAUBWLYZCDDYEF-UHFFFAOYSA-N	CCOC(=O)N(C)N=O	InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3	132.11790	C4H8N2O3		chebi:33308		cas	615-53-2;	;kegg	C19301;	;formula	C4H8N2O3
chebi:43892				1,2-di-O-methyl-4-[(2R)-2,4-dihydrobutyramido]-4,6-dideoxy-alpha-D-mannopyranoside		C12H23NO7	methyl 4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-alpha-D-mannopyranoside	methyl 4,6-dideoxy-4-(3-deoxy-D-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranoside	NGGZJRAGGXAXNO-DZXYHILESA-N	1,2-di-O-methyl-4-[(2R)-2,4-dihydrobutyramido]-4-deoxy-alpha-D-rhamnopyranoside	293.31350	InChI=1S/C12H23NO7/c1-6-8(13-11(17)7(15)4-5-14)9(16)10(18-2)12(19-3)20-6/h6-10,12,14-16H,4-5H2,1-3H3,(H,13,17)/t6-,7-,8-,9+,10+,12+/m1/s1	CO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]1OC	methyl 4,6-dideoxy-4-[(2R)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranoside				beilstein	8040224;	;pdb	1F4X;	;pmid	10880560;	;formula	C12H23NO7
chebi:28653		chebi:8879	chebi:26581		robinobiose		robinobiose	C12H22O10	OVVGHDNPYGTYIT-PEPLWKDOSA-N	Robinobiose	InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6-,7+,8-,9+,10+,11+,12+/m0/s1	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	326.298				cas	17074-00-9;	;kegg	C08246;	;knapsack	C00001146;	;formula	C12H22O10
chebi:59462				chlormerodrin ((203)Hg)		BJFGVYCULWBXKF-NGAFWABFSA-M	COC(CNC(N)=O)C[203Hg]Cl	3-ureido-2-methoxypropyl((203)Hg)mercury(II) chloride	C5H11ClHgN2O2	InChI=1S/C5H11N2O2.ClH.Hg/c1-4(9-2)3-7-5(6)8;;/h4H,1,3H2,2H3,(H3,6,7,8);1H;/q;;+1/p-1/i;;1+2	chloro(2-methoxy-3-ureidopropyl)((203)Hg)mercury(II)	chlormerodrin Hg 203	chlormerodrin (203Hg)	[3-(carbamoylamino)-2-methoxypropyl](chloro)((203)Hg)mercury	369.57900		chebi:59445		cas	2042-50-4;	;drugbank	DB00534;	;kegg	D03466;	;formula	C5H11ClHgN2O2
chebi:89857				Propyl 2-methylpropanoate		C7H14O2	InChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3	CCCOC(C(C)C)=O	Propyl isobutyrate	N-Propyl 2-methylpropanoate	FEMA 2936	Propanoic acid, 2-methyl-, propyl ester	N-Propyl-2-methylpropanoate	propyl 2-methylpropanoate	130.185	AZFUASHXSOTBNU-UHFFFAOYSA-N	Propyl isobutanoate	Isobutyric acid N-propyl ester	Isobutyric acid, propyl ester		chebi:33308		cas	644-49-5;	;hmdb	HMDB36209;	;pmid	17314143	24421258;	;formula	C7H14O2
chebi:62287				alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-GlcpNAc		alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy-D-glucopyranose	HBBOZFUQJDYASD-QGTNPELVSA-N	Galbeta1-4(Fucalpha1-3)GlcNAc	Lewis x antigen	Le(x)	3-Fucosyllactosamine	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-GlcpNAc	beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-D-glucosamine	alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-D-glucosamine	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose	529.48960	3-FL	beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc	C20H35NO15	(Gal)1 (GlcNAc)1 (LFuc)1	InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)36-17-9(21-6(2)24)18(31)33-8(4-23)16(17)35-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18?,19-,20-/m0/s1	alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-D-GlcNAc	Lewis(x)	Tetraantennary neutral lactosaminoglycan	alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose				kegg	G00243;	;pmid	2430018	9649245	6083446	22241826	2405185	16133831	12788923	7792271	9649244	7912739	12932753	8532688	6208947	2908539	23724317;	;formula	C20H35NO15;	;reaxys	6080155
chebi:81850				Chlormequat		C[N+](C)(C)CCCl	122.61600	JUZXDNPBRPUIOR-UHFFFAOYSA-N	C5H13ClN	InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1				cas	7003-89-6;	;kegg	C18585;	;formula	C5H13ClN
chebi:35004				Tetrachlorobisphenol A		2,2-Bis(4-hydroxy-3,5-dichlorophenyl)propane	366.067	C15H12Cl4O2	InChI=1S/C15H12Cl4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3	CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1	Tetrachlorobisphenol A	KYPYTERUKNKOLP-UHFFFAOYSA-N	Tetrachlorodian	3,3',5,5'-Tetrachlorobisphenol A				cas	79-95-8;	;kegg	C14528;	;formula	C15H12Cl4O2
chebi:98638				(2S,3S,3aR,9bR)-N1-cyclopentyl-N2-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-7-(5-pyrimidinyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide		C1CCC(C1)NC(=O)N2[C@@H]3[C@@H](CN4C3=CC=C(C4=O)C5=CN=CN=C5)[C@@H]([C@H]2C(=O)NCC6CC6)CO	492.571	KFSHNWDAJUKWQL-RLBLXZPPSA-N	C26H32N6O4	InChI=1S/C26H32N6O4/c33-13-20-19-12-31-21(8-7-18(25(31)35)16-10-27-14-28-11-16)22(19)32(26(36)30-17-3-1-2-4-17)23(20)24(34)29-9-15-5-6-15/h7-8,10-11,14-15,17,19-20,22-23,33H,1-6,9,12-13H2,(H,29,34)(H,30,36)/t19-,20-,22+,23-/m0/s1		chebi:22475		lincs	LSM-10017;	;formula	C26H32N6O4
chebi:47821				N(5)-[(E)-amino(hydroxyimino)methyl]-L-ornithine		FQWRAVYMZULPNK-BYPYZUCNSA-N	190.20052	N[C@@H](CCCN\\C(N)=N\\O)C(O)=O	C6H14N4O3	InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1	N(5)-[(E)-amino(hydroxyimino)methyl]-L-ornithine		chebi:47819	chebi:47825		beilstein	8415700;	;formula	C6H14N4O3
chebi:121670				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-morpholinecarboxamide		SOBXSVJYSCXYCW-UHFFFAOYSA-N	264.278	InChI=1S/C13H16N2O4/c16-13(15-3-5-17-6-4-15)14-10-1-2-11-12(9-10)19-8-7-18-11/h1-2,9H,3-8H2,(H,14,16)	C13H16N2O4	C1COCCN1C(=O)NC2=CC3=C(C=C2)OCCO3				lincs	LSM-33113;	;formula	C13H16N2O4
chebi:82465				2-Ethylhexyl acrylate		184.27530	C11H20O2	InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3	CCCCC(CC)COC(=O)C=C	GOXQRTZXKQZDDN-UHFFFAOYSA-N		chebi:51702		cas	103-11-7;	;kegg	C19420;	;formula	C11H20O2
chebi:5427				Glucuronosyletoposide		C35H39O19	Glucuronosyletoposide	URCVASXWNJQAEH-HDWVWLDDSA-M	InChI=1S/C35H40O19/c1-11-46-9-20-30(50-11)25(38)27(40)34(51-20)52-28-14-7-17-16(48-10-49-17)6-13(14)21(22-15(28)8-47-33(22)43)12-4-18(44-2)29(19(5-12)45-3)53-35-26(39)23(36)24(37)31(54-35)32(41)42/h4-7,11,15,20-28,30-31,34-40H,8-10H2,1-3H3,(H,41,42)/p-1/t11-,15+,20-,21-,22+,23+,24+,25-,26-,27-,28-,30-,31+,34+,35-/m1/s1	COc1cc(cc(OC)c1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12	Etoposide glucuronide	763.674				cas	100007-55-4;	;kegg	C11245;	;formula	C35H39O19
chebi:120283				3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]benzamide		380.411	C19H25FN2O5	C1C[C@H]([C@H](O[C@@H]1CC(=O)N2CCOCC2)CO)NC(=O)C3=CC(=CC=C3)F	InChI=1S/C19H25FN2O5/c20-14-3-1-2-13(10-14)19(25)21-16-5-4-15(27-17(16)12-23)11-18(24)22-6-8-26-9-7-22/h1-3,10,15-17,23H,4-9,11-12H2,(H,21,25)/t15-,16+,17+/m0/s1	BVKYPNZNGBYIEE-GVDBMIGSSA-N				lincs	LSM-31726;	;formula	C19H25FN2O5
chebi:121709				2-(3-thiophenyl)acetic acid [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] ester		RPBLBXIJFQOTJW-UHFFFAOYSA-N	InChI=1S/C16H13NO5S/c18-13(7-22-16(20)5-10-3-4-23-9-10)11-1-2-14-12(6-11)17-15(19)8-21-14/h1-4,6,9H,5,7-8H2,(H,17,19)	C1C(=O)NC2=C(O1)C=CC(=C2)C(=O)COC(=O)CC3=CSC=C3	331.345	C16H13NO5S				lincs	LSM-33152;	;formula	C16H13NO5S
chebi:113697				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		RIHRPLOFFJCHJI-YZZKKUAISA-N	InChI=1S/C25H33N3O4/c1-17-15-28(18(2)16-29)25(31)13-20-12-21(9-10-22(20)32-23(17)14-26-3)27-24(30)11-19-7-5-4-6-8-19/h4-10,12,17-18,23,26,29H,11,13-16H2,1-3H3,(H,27,30)/t17-,18+,23+/m0/s1	439.548	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CNC)[C@H](C)CO	C25H33N3O4		chebi:22160		lincs	LSM-25129;	;formula	C25H33N3O4
chebi:88941				TG(16:0/16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso3]		TG(54:6)	TG(16:0/16:0/22:6n3)	Tracylglycerol(16:0/16:0/22:6)	Tracylglycerol(16:0/16:0/22:6n3)	TAG(16:0/16:0/22:6w3)	Triacylglycerol	(2R)-2,3-bis(hexadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	879.387	TAG(16:0/16:0/22:6)	Tracylglycerol(54:6)	Tracylglycerol(16:0/16:0/22:6w3)	InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-29,33,35,41,44,54H,4-6,8-9,11-15,17-18,20-24,27,30-32,34,36-40,42-43,45-53H2,1-3H3/b10-7-,19-16-,26-25-,29-28-,35-33-,44-41-/t54-/m1/s1	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	GNADFLWMYUNMMR-RWKYOVKRSA-N	TG(16:0/16:0/22:6w3)	TAG(54:6)	TAG(16:0/16:0/22:6n3)	C57H98O6	1-Palmitoyl-2-palmitoyl-3-docosahexaenoyl-glycerol	TG(16:0/16:0/22:6)	Triglyceride		chebi:17855		hmdb	HMDB10418;	;pmid	20671299;	;formula	C57H98O6
chebi:132725				N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine		393.518	InChI=1S/C22H35NO5/c1-2-3-4-5-10-13-16-20(28-27)17-14-11-8-6-7-9-12-15-18-21(24)23-19-22(25)26/h7-11,13-14,17,20,27H,2-6,12,15-16,18-19H2,1H3,(H,23,24)(H,25,26)/b9-7-,11-8-,13-10-,17-14+/t20-/m0/s1	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoyl]glycine	N-[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]glycine	N-[12(S)-HPETE]-glycine	C22H35NO5	C(=C/[C@H](C/C=C\\CCCCC)OO)\\C=C/C/C=C\\CCCC(=O)NCC(O)=O	NZGFEPPUQFZWCS-DJNHXDDZSA-N	N-[12(S)-HPETE]-Gly		chebi:61051	chebi:29348	chebi:16180		pmid	17493578;	;formula	C22H35NO5
chebi:126506				1-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)C)[C@H](C)CO	FLXUQCGQCREOKE-YGKZAACZSA-N	InChI=1S/C26H33F3N4O4/c1-16-13-33(17(2)15-34)24(35)12-18-11-21(9-10-22(18)37-23(16)14-32(3)4)31-25(36)30-20-7-5-19(6-8-20)26(27,28)29/h5-11,16-17,23,34H,12-15H2,1-4H3,(H2,30,31,36)/t16-,17+,23+/m0/s1	522.561	C26H33F3N4O4				lincs	LSM-38070;	;formula	C26H33F3N4O4
chebi:87092				7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid		orange G free acid	InChI=1S/C16H12N2O7S2/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+	MPVDXIMFBOLMNW-ISLYRVAYSA-N	C16H12N2O7S2	Oc1ccc2cc(cc(c2c1\\N=N\\c1ccccc1)S(O)(=O)=O)S(O)(=O)=O	7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid	408.40600		chebi:36336		reaxys	1896996;	;formula	C16H12N2O7S2
chebi:50448				naphthylamine		naphthalenamine	Naphthylamin	naftilamina	Aminonaphthalin	C10H9N		chebi:50471		formula	C10H9N
chebi:118348				1-(1,3-benzodioxol-5-yl)-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]urea		GZDPKZCGLLNMKC-AWRGLXIESA-N	C26H32N4O6	C1C[C@@H]([C@H](O[C@@H]1CC(=O)N2CCN(CC2)C3=CC=CC=C3)CO)NC(=O)NC4=CC5=C(C=C4)OCO5	InChI=1S/C26H32N4O6/c31-16-24-21(28-26(33)27-18-6-9-22-23(14-18)35-17-34-22)8-7-20(36-24)15-25(32)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-6,9,14,20-21,24,31H,7-8,10-13,15-17H2,(H2,27,28,33)/t20-,21-,24+/m0/s1	496.556				lincs	LSM-29797;	;formula	C26H32N4O6
chebi:123305				2-(1-butyl-2-oxo-3-indolylidene)-2-cyanoacetamide		CCCCN1C2=CC=CC=C2C(=C(C#N)C(=O)N)C1=O	WDZJTYHGYYRFOK-UHFFFAOYSA-N	C15H15N3O2	InChI=1S/C15H15N3O2/c1-2-3-8-18-12-7-5-4-6-10(12)13(15(18)20)11(9-16)14(17)19/h4-7H,2-3,8H2,1H3,(H2,17,19)	269.299				lincs	LSM-34748;	;formula	C15H15N3O2
chebi:101506				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F	InChI=1S/C30H30F3N3O5/c1-17(18-5-3-2-4-6-18)34-27(38)15-22-14-24-23-13-21(11-12-25(23)41-28(24)26(16-37)40-22)36-29(39)35-20-9-7-19(8-10-20)30(31,32)33/h2-13,17,22,24,26,28,37H,14-16H2,1H3,(H,34,38)(H2,35,36,39)/t17-,22-,24-,26+,28+/m0/s1	569.573	C30H30F3N3O5	HZCFRKFPOJNJBV-IFGFJRRUSA-N				lincs	LSM-12869;	;formula	C30H30F3N3O5
chebi:96042				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C26H40N6O4/c1-19-14-31(20(2)17-33)26(34)6-5-9-32-22(13-27-28-32)18-36-25(19)16-29(3)15-21-7-8-23-24(12-21)35-11-10-30(23)4/h7-8,12-13,19-20,25,33H,5-6,9-11,14-18H2,1-4H3/t19-,20+,25+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)[C@@H](C)CO	500.635	C26H40N6O4	OKVDUKBBVHEMKE-RNHFSVANSA-N		chebi:24995		lincs	LSM-7421;	;formula	C26H40N6O4
chebi:85157				palonosetron hydrochloride		Cl.O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]1CN2CCC1CC2	332.86800	(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one--hydrogen chloride (1/1)	C19H25ClN2O	OLDRWYVIKMSFFB-SSPJITILSA-N	Aloxi	InChI=1S/C19H24N2O.ClH/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20;/h2,4,6,13,15,17H,1,3,5,7-12H2;1H/t15-,17-;/m1./s1	(3S)-3-[(3aS)-1-oxo-3a,4,5,6-tetrahydro-1H-benzo[de]isoquinolin-2(3H)-yl]-1-azabicyclo[2.2.2]octan-1-ium chloride				kegg	D05343;	;formula	C19H25ClN2O;	;cas	135729-62-3;	;drugbank	DB00377;	;reaxys	6641153	21177207;	;pmid	23737892	24772303	25105088	24363841	24128813	23984894	24709591	23414148	23614072	25165427	23354552
chebi:126578				N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		527.678	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@H](C)CO	InChI=1S/C28H37N3O5S/c1-20-17-31(21(2)19-32)37(34,35)27-12-11-24(23-9-5-4-6-10-23)15-25(27)36-26(20)18-30(3)28(33)14-22-8-7-13-29-16-22/h7-9,11-13,15-16,20-21,26,32H,4-6,10,14,17-19H2,1-3H3/t20-,21-,26+/m1/s1	INVIOEDNEQSFGP-YPCDYVTLSA-N	C28H37N3O5S		chebi:35618		lincs	LSM-38142;	;formula	C28H37N3O5S
chebi:102282				LSM-13635		InChI=1S/C30H35N3O5S2/c1-20-16-33(21(2)18-34)30(35)29-28(24-12-7-8-13-25(24)32(29)4)23-11-6-5-10-22(23)19-38-26(20)17-31(3)40(36,37)27-14-9-15-39-27/h5-15,20-21,26,34H,16-19H2,1-4H3/t20-,21-,26-/m0/s1	OMNPDJXLWRDGEE-WOVHNISZSA-N	C30H35N3O5S2	581.749	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CS4)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-13635;	;formula	C30H35N3O5S2
chebi:112475				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methyl-1-piperazinyl)benzamide		InChI=1S/C28H43N7O4/c1-21-17-34(22(2)19-36)27(37)6-5-11-35-25(16-29-30-35)20-39-26(21)18-32(4)28(38)23-7-9-24(10-8-23)33-14-12-31(3)13-15-33/h7-10,16,21-22,26,36H,5-6,11-15,17-20H2,1-4H3/t21-,22+,26+/m0/s1	C28H43N7O4	541.687	MSGDIDWYZNYHQU-VVZHRXSXSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)N4CCN(CC4)C)[C@H](C)CO		chebi:24995		lincs	LSM-23887;	;formula	C28H43N7O4
chebi:103763				(2R)-2-[(4S,5R)-8-(3-cyclopentylprop-1-ynyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		LJUASEIATGHWBE-BKSPAHHJSA-N	InChI=1S/C26H40N2O4S/c1-5-15-27(4)18-25-20(2)17-28(21(3)19-29)33(30,31)26-14-13-23(16-24(26)32-25)12-8-11-22-9-6-7-10-22/h13-14,16,20-22,25,29H,5-7,9-11,15,17-19H2,1-4H3/t20-,21+,25-/m0/s1	CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CCC3CCCC3)[C@H](C)CO)C	C26H40N2O4S	476.674		chebi:35618		lincs	LSM-15107;	;formula	C26H40N2O4S
chebi:130701				1-cyclohexyl-3-[(3R,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		691.729	C36H52Cl2N4O5	InChI=1S/C36H52Cl2N4O5/c1-24-20-42(25(2)23-43)35(44)30-19-29(40-36(45)39-28-11-6-5-7-12-28)14-16-33(30)47-26(3)10-8-9-17-46-34(24)22-41(4)21-27-13-15-31(37)32(38)18-27/h13-16,18-19,24-26,28,34,43H,5-12,17,20-23H2,1-4H3,(H2,39,40,45)/t24-,25+,26+,34+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl	DRQNCGZLFKRWDU-WGKZYHDKSA-N		chebi:24995		lincs	LSM-42250;	;formula	C36H52Cl2N4O5
chebi:130407				(6S,7R,8S)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C24H25N3O3	GFTMAWDXPFZQQI-MQSCRBSSSA-N	CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CN=CC=C4	403.475	InChI=1S/C24H25N3O3/c1-2-3-4-6-17-8-10-18(11-9-17)23-20-14-26(15-22(29)27(20)21(23)16-28)24(30)19-7-5-12-25-13-19/h5,7-13,20-21,23,28H,2-3,14-16H2,1H3/t20-,21-,23-/m1/s1				lincs	LSM-41956;	;formula	C24H25N3O3
chebi:116682				2-(2,5-dioxo-4,4-dipropyl-1-imidazolidinyl)-N-(3-methoxyphenyl)acetamide		C18H25N3O4	CCCC1(C(=O)N(C(=O)N1)CC(=O)NC2=CC(=CC=C2)OC)CCC	347.409	BSCJGOVRDFHXFF-UHFFFAOYSA-N	InChI=1S/C18H25N3O4/c1-4-9-18(10-5-2)16(23)21(17(24)20-18)12-15(22)19-13-7-6-8-14(11-13)25-3/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,19,22)(H,20,24)				lincs	LSM-28137;	;formula	C18H25N3O4
chebi:110469				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		C18H26N2O6S	XIBRYEMUGCVBEH-VYOUMLOHSA-N	398.476	InChI=1S/C18H26N2O6S/c1-3-6-19-17(22)9-12-8-14-13-7-11(20-27(2,23)24)4-5-15(13)26-18(14)16(10-21)25-12/h4-5,7,12,14,16,18,20-21H,3,6,8-10H2,1-2H3,(H,19,22)/t12-,14+,16+,18-/m0/s1	CCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C		chebi:35358		lincs	LSM-21916;	;formula	C18H26N2O6S
chebi:17762		chebi:20647	chebi:12173	chebi:2141		5alpha-cholestan-3-one		[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2	5alpha-Cholestan-3-one	PESKGJQREUXSRR-UXIWKSIVSA-N	InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1	5alpha-cholestan-3-one	386.65354	C27H46O		chebi:47788		kegg	C03238;	;hmdb	HMDB00871;	;formula	C27H46O;	;lipid_maps_instance	LMST01010174;	;cas	566-88-1;	;reaxys	2625580;	;pmid	15918579	4381999
chebi:75305		chebi:43157		glutamine hydroxamate		L-gamma-Glutamyl hydroxamate	N[C@@H](CCC(=O)NO)C(O)=O	N-hydroxy-L-glutamine	C5H10N2O4	162.14390	InChI=1S/C5H10N2O4/c6-3(5(9)10)1-2-4(8)7-11/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	gamma-Glutamyl hydroxamate	YVGZXTQJQNXIAU-VKHMYHEASA-N	L-glutamic acid gamma-hydroxamic acid	Glutamate-gamma-hydroxamic acid	Glutamyl-gamma-hydroxamate	Glutamic acid gamma-monohydroxamate	Glutamate-gamma-hydroxamate		chebi:24650		cas	1955-67-5;	;drugbank	DB02446;	;reaxys	1709395;	;formula	162.14390	C5H10N2O4;	;pmid	1973271
chebi:119122				1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-[4-(trifluoromethyl)phenyl]urea		C21H26F3N3O4	441.445	WYLNQZCZILOHII-OKZBNKHCSA-N	C1CCN(CC1)C(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	InChI=1S/C21H26F3N3O4/c22-21(23,24)14-4-6-15(7-5-14)25-20(30)26-17-9-8-16(31-18(17)13-28)12-19(29)27-10-2-1-3-11-27/h4-9,16-18,28H,1-3,10-13H2,(H2,25,26,30)/t16-,17-,18+/m0/s1				lincs	LSM-30571;	;formula	C21H26F3N3O4
chebi:117614				(3R,9S,10S)-16-amino-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		InChI=1S/C22H37N3O4/c1-15-13-25(16(2)14-26)22(27)19-11-18(23)8-9-20(19)29-17(3)7-5-6-10-28-21(15)12-24-4/h8-9,11,15-17,21,24,26H,5-7,10,12-14,23H2,1-4H3/t15-,16+,17+,21+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N)[C@H](C)CO)C)CNC	C22H37N3O4	407.548	XRGBJGDCXQTJDT-BIZBXSGISA-N		chebi:24995		lincs	LSM-29063;	;formula	C22H37N3O4
chebi:108985				7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxylic acid		COC1=CC2=C(C=C1)C3=NNC(=C3CC2)C(=O)O	244.246	C13H12N2O3	InChI=1S/C13H12N2O3/c1-18-8-3-5-9-7(6-8)2-4-10-11(9)14-15-12(10)13(16)17/h3,5-6H,2,4H2,1H3,(H,14,15)(H,16,17)	QYTVVDFVUGEKHF-UHFFFAOYSA-N				lincs	LSM-20383;	;formula	C13H12N2O3
chebi:113047				N-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methyl-4-pyrazolyl]methylideneamino]-2-(2-fluoroanilino)acetamide		C20H18Cl2FN5O	434.295	LOXAKXFPJUGMEY-UHFFFAOYSA-N	InChI=1S/C20H18Cl2FN5O/c1-13-16(20(22)28(27-13)12-14-6-8-15(21)9-7-14)10-25-26-19(29)11-24-18-5-3-2-4-17(18)23/h2-10,24H,11-12H2,1H3,(H,26,29)	CC1=NN(C(=C1C=NNC(=O)CNC2=CC=CC=C2F)Cl)CC3=CC=C(C=C3)Cl				lincs	LSM-24457;	;formula	C20H18Cl2FN5O
chebi:71324				beta-D-GlcpNAc-(1->2)-beta-D-Galp-(1->3)-alpha-D-GalpNAc		N-acetyl-beta-D-glucosaminyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-glucosamine	GlcNAcb1-2Galb1-3GalNAca	CXXILOOXXYUWGK-KUZSTMJLSA-N	beta-D-GlcNAc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc	GlcNAcbeta1-2Galbeta1-3GalNAcalpha	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O	586.54090	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	C22H38N2O16	InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)13(30)8(3-25)37-21(11)40-19-17(34)14(31)9(4-26)38-22(19)39-18-12(24-7(2)29)20(35)36-10(5-27)15(18)32/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14+,15+,16-,17+,18-,19-,20+,21+,22+/m1/s1				pmid	19443021	25568069;	;formula	C22H38N2O16
chebi:131821				thymidine 5'-monophosphate dimer		cyclobutane_dTMPdTMP	1,8-bis(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4a,4b-dimethylhexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,4,5,7(3H,6H)-tetrone	C12N(C(NC(C1(C)C3(C2N(C(NC3=O)=O)[C@@H]4O[C@@H]([C@H](C4)O)COP(=O)(O)O)C)=O)=O)[C@@H]5O[C@@H]([C@H](C5)O)COP(=O)(O)O	WJOJPAAQGGVHBJ-DXKBKMAZSA-N	InChI=1S/C20H30N4O16P2/c1-19-13(23(17(29)21-15(19)27)11-3-7(25)9(39-11)5-37-41(31,32)33)14-20(19,2)16(28)22-18(30)24(14)12-4-8(26)10(40-12)6-38-42(34,35)36/h7-14,25-26H,3-6H2,1-2H3,(H,21,27,29)(H,22,28,30)(H2,31,32,33)(H2,34,35,36)/t7-,8-,9+,10+,11+,12+,13?,14?,19?,20?/m0/s1	dTMP dimer	C20H30N4O16P2	thymidine 5'-monophosphate dimer	644.418		chebi:18326		pmid	22817898;	;formula	C20H30N4O16P2
chebi:103770				3-(3-fluorophenyl)-1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		C27H33FN4O4	CCCC#CC1=CC2=C(N=C1)O[C@H]([C@@H](CN(C2=O)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC(=CC=C3)F	496.575	QSIOMQGNLKPVMQ-IMWIBFENSA-N	InChI=1S/C27H33FN4O4/c1-5-6-7-9-20-12-23-25(29-14-20)36-24(18(2)15-32(26(23)34)19(3)17-33)16-31(4)27(35)30-22-11-8-10-21(28)13-22/h8,10-14,18-19,24,33H,5-6,15-17H2,1-4H3,(H,30,35)/t18-,19+,24+/m1/s1				lincs	LSM-15114;	;formula	C27H33FN4O4
chebi:130864				3-[4-[(2S,3R)-6-acetyl-2-(hydroxymethyl)-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-3-yl]phenyl]benzonitrile		C24H24F3N3O2	CC(=O)N1CC2(C1)[C@@H]([C@H](N2CCC(F)(F)F)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N	InChI=1S/C24H24F3N3O2/c1-16(32)29-14-23(15-29)22(21(13-31)30(23)10-9-24(25,26)27)19-7-5-18(6-8-19)20-4-2-3-17(11-20)12-28/h2-8,11,21-22,31H,9-10,13-15H2,1H3/t21-,22-/m1/s1	QZFUSVJIMZSOPS-FGZHOGPDSA-N	443.462		chebi:18379		lincs	LSM-42413;	;formula	C24H24F3N3O2
chebi:95921				N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide		464.558	YBQMRNJYNXSOKR-YDHSSHFGSA-N	C26H32N4O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)C)O[C@H]1CN(C)C(=O)C3=CN=CC=C3)[C@@H](C)CO	InChI=1S/C26H32N4O4/c1-17(2)8-9-20-11-22-24(28-12-20)34-23(18(3)14-30(26(22)33)19(4)16-31)15-29(5)25(32)21-7-6-10-27-13-21/h6-7,10-13,17-19,23,31H,14-16H2,1-5H3/t18-,19-,23-/m0/s1		chebi:25529		lincs	LSM-7300;	;formula	C26H32N4O4
chebi:125901				(1R,5S)-N-(3-methoxyphenyl)-7-(4-pyridin-4-ylphenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide		C24H24N4O2	COC1=CC=CC(=C1)NC(=O)N2[C@@H]3CNC[C@H]2C3C4=CC=C(C=C4)C5=CC=NC=C5	400.474	InChI=1S/C24H24N4O2/c1-30-20-4-2-3-19(13-20)27-24(29)28-21-14-26-15-22(28)23(21)18-7-5-16(6-8-18)17-9-11-25-12-10-17/h2-13,21-23,26H,14-15H2,1H3,(H,27,29)/t21-,22+,23?	YMBDSKWBQLBVHQ-AIZNXBIQSA-N				lincs	LSM-37468;	;formula	C24H24N4O2
chebi:121309				5-[(3-phenylmethoxy-1-piperidinyl)methyl]-3-(phenylmethyl)-1,2,4-oxadiazole		C22H25N3O2	OXQUWTGXGUJSBI-UHFFFAOYSA-N	363.454	InChI=1S/C22H25N3O2/c1-3-8-18(9-4-1)14-21-23-22(27-24-21)16-25-13-7-12-20(15-25)26-17-19-10-5-2-6-11-19/h1-6,8-11,20H,7,12-17H2	C1CC(CN(C1)CC2=NC(=NO2)CC3=CC=CC=C3)OCC4=CC=CC=C4		chebi:59859		lincs	LSM-32752;	;formula	C22H25N3O2
chebi:119276				LSM-30725		486.603	C30H34N2O4	InChI=1S/C30H34N2O4/c1-21-17-32(22(2)19-33)30(35)27-16-10-9-15-26(27)25-14-8-7-13-24(25)20-36-28(21)18-31(3)29(34)23-11-5-4-6-12-23/h4-16,21-22,28,33H,17-20H2,1-3H3/t21-,22-,28+/m1/s1	QXIWLMKZHSHPSY-XJGOYTCSSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=CC=CC=C4)[C@H](C)CO		chebi:22702		lincs	LSM-30725;	;formula	C30H34N2O4
chebi:57752				(S)-3-(imidazol-5-yl)lactate		155.13140	O[C@@H](Cc1cnc[nH]1)C([O-])=O	C6H7N2O3	(2S)-2-hydroxy-3-(1H-imidazol-5-yl)propanoate	ACZFBYCNAVEFLC-YFKPBYRVSA-M	InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/p-1/t5-/m0/s1		chebi:36059		formula	C6H7N2O3
chebi:132023				S-acyl-4'-phosphopantetheine(2-)		C12H20N2O8PSR	C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)*	S-acyl-D-pantetheine 4'-phosphate(2-)	acyl-4'-phosphopantetheine	383.336		chebi:67051		pmid	18799520;	;formula	C12H20N2O8PSR
chebi:126444				1-[[(2R,3S)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		581.704	SWAMQWMVKYBBNH-ISCCLHIJSA-N	C31H43N5O6	InChI=1S/C31H43N5O6/c1-20-17-36(21(2)19-37)29(38)25-11-8-12-26(34-30(39)32-22-9-6-5-7-10-22)28(25)42-27(20)18-35(3)31(40)33-23-13-15-24(41-4)16-14-23/h8,11-16,20-22,27,37H,5-7,9-10,17-19H2,1-4H3,(H,33,40)(H2,32,34,39)/t20-,21+,27-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO				lincs	LSM-38008;	;formula	C31H43N5O6
chebi:128299				(6R,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C28H31N3O3/c32-19-25-28(22-13-11-21(12-14-22)9-5-8-20-6-1-2-7-20)24-17-30(18-27(34)31(24)25)26(33)16-23-10-3-4-15-29-23/h3-4,10-15,20,24-25,28,32H,1-2,6-8,16-19H2/t24-,25+,28-/m0/s1	NAUONXSUQMPPJH-OARDWFSCSA-N	C28H31N3O3	C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CC=CC=N5	457.565				lincs	LSM-39854;	;formula	C28H31N3O3
chebi:30844				hydroxymalonate(1-)		119.05292	carboxy(hydroxy)acetate	C3H3O5	ROBFUDYVXSDBQM-UHFFFAOYSA-M	InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-1	OC(C(O)=O)C([O-])=O		chebi:24711	chebi:35695		formula	C3H3O5
chebi:52185				oxazine-750		C24H24N3O	Oxazin 750	14-(ethylamino)-2,3,6,7-tetrahydro-1H,5H-benzo[a]quinolizino[1,9-hi]phenoxazin-16-ium	CIYKWVNUXJDNNK-UHFFFAOYSA-N	OX750	Oxazine 750	InChI=1S/C24H24N3O/c1-2-25-19-14-21-22(17-9-4-3-8-16(17)19)26-20-13-15-7-5-11-27-12-6-10-18(23(15)27)24(20)28-21/h3-4,8-9,13-14,25H,2,5-7,10-12H2,1H3/q+1	CCNc1cc2[o+]c3c4CCCN5CCCc(cc3nc2c2ccccc12)c45	370.46690				cas	67556-77-8;	;formula	C24H24N3O
chebi:16913		chebi:12523	chebi:21770	chebi:7322		N-methylphenylethanolamine		2-(methylamino)-1-phenylethanol	151.20566	(+-)-Halostachine	Benzyl alcohol, alpha-((methylamino)methyl)-, dl-	N-Methylphenylethanolamine	C9H13NO	(+-)-alpha-((Methylamino)methyl)benzenemethanol	ZCTYHONEGJTYQV-UHFFFAOYSA-N	InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3	CNCC(O)c1ccccc1		chebi:25990		wikipedia	Halostachine;	;lincs	LSM-36938;	;kegg	C03711;	;hmdb	HMDB01387;	;formula	C9H13NO;	;cas	68579-60-2;	;reaxys	1072841;	;pmid	7229979	6435178	6775642;	;metacyc	N-METHYLPHENYLETHANOLAMINE
chebi:68355				poricoic acid G		16alpha-hydroxy-3,4-seco-lanosta-4(28),8,24-triene-3,21-dioic acid	VPTZOSBKEDUOFE-KXGBKNTBSA-N	CC(=C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]([C@@H](CCC=C(C)C)C(O)=O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(O)=O	C30H46O5	InChI=1S/C30H46O5/c1-18(2)9-8-10-20(27(34)35)26-24(31)17-30(7)23-12-11-21(19(3)4)28(5,15-14-25(32)33)22(23)13-16-29(26,30)6/h9,20-21,24,26,31H,3,8,10-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20-,21+,24-,26+,28+,29-,30+/m1/s1	(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,5,6,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid	486.68320		chebi:35692	chebi:35681		pmid	21250700;	;formula	C30H46O5;	;reaxys	9174362
chebi:61769				beta-(1->6)-galactotriitol		C18H34O16	beta-D-Gal-(1->6)-beta-D-Gal-(1->6)-D-galactitol	KMNMNIBWPCHYPW-DQCIVCCDSA-N	beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-D-galactitol	OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	506.45300	beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-D-galactitol	InChI=1S/C18H34O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h5-30H,1-4H2/t5-,6+,7+,8+,9+,10-,11-,12-,13-,14-,15+,16+,17+,18+/m0/s1	beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->6)-D-galactitol				pmid	7763824;	;formula	C18H34O16
chebi:31587				Exatecan mesilate hydrate		C24H22FN3O4.CH4O3S.2H2O	Exatecan mesilate hydrate				cas	197720-53-9;	;kegg	D01432;	;formula	C24H22FN3O4.CH4O3S.2H2O
chebi:37405				1,4,7-triazonane		C6H15N3	tacn	1,4,7-triazacyclononane	1,4,7-triazonane	ITWBWJFEJCHKSN-UHFFFAOYSA-N	129.20352	InChI=1S/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H2	[9]aneN3	C1CNCCNCCN1				cas	4730-54-5;	;beilstein	773877;	;gmelin	2614;	;formula	C6H15N3
chebi:99680				2-[(2R,4aS,12aR)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		InChI=1S/C31H32FN3O6S/c1-35-26-12-11-23(17-30(36)33-22-14-19-6-2-3-7-20(19)15-22)41-28(26)18-40-27-13-10-21(16-24(27)31(35)37)34-42(38,39)29-9-5-4-8-25(29)32/h2-10,13,16,22-23,26,28,34H,11-12,14-15,17-18H2,1H3,(H,33,36)/t23-,26+,28+/m1/s1	C31H32FN3O6S	593.668	WCNQFBRPFNRKRV-KHGZIGHDSA-N	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4F)CC(=O)NC5CC6=CC=CC=C6C5		chebi:35358		lincs	LSM-11059;	;formula	C31H32FN3O6S
chebi:121622				N-(1,3-benzodioxol-5-yl)-5-methyl-2-furancarboxamide		InChI=1S/C13H11NO4/c1-8-2-4-11(18-8)13(15)14-9-3-5-10-12(6-9)17-7-16-10/h2-6H,7H2,1H3,(H,14,15)	245.231	CC1=CC=C(O1)C(=O)NC2=CC3=C(C=C2)OCO3	XFEPFYBCGILMAN-UHFFFAOYSA-N	C13H11NO4				lincs	LSM-33065;	;formula	C13H11NO4
chebi:100357				(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]-4-[3-(3-pyridinyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		623.810	OXCAKDYULKMTMJ-PFFFZIHFSA-N	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CN=CC=C4)C(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6	C36H41N5O3S	InChI=1S/C36H41N5O3S/c1-36(2,3)45(44)41-23-29-20-31(35(43)38-30-14-17-40(24-30)22-25-9-5-4-6-10-25)39-34(33(29)32(41)15-18-42)27-12-7-11-26(19-27)28-13-8-16-37-21-28/h4-13,16,19-21,30,32,42H,14-15,17-18,22-24H2,1-3H3,(H,38,43)/t30-,32-,45-/m1/s1				lincs	LSM-11732;	;formula	C36H41N5O3S
chebi:119903				4-[2-(3-methoxyanilino)-4-thiazolyl]phenol		C16H14N2O2S	InChI=1S/C16H14N2O2S/c1-20-14-4-2-3-12(9-14)17-16-18-15(10-21-16)11-5-7-13(19)8-6-11/h2-10,19H,1H3,(H,17,18)	COC1=CC=CC(=C1)NC2=NC(=CS2)C3=CC=C(C=C3)O	298.361	IFCQEPWFSBLITN-UHFFFAOYSA-N		chebi:51683		lincs	LSM-31347;	;formula	C16H14N2O2S
chebi:1690				3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione		InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12?,13-,14?,15?,16?,19?,20?,21?/m1/s1	XWYBFXIUISNTQG-LWBRKPSMSA-N	348.477	3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione	5beta-Pregnane-3alpha,21-diol-11,20-dione	C21H32O4	CC12CC(=O)C3C(CCC4C[C@H](O)CCC34C)C1CCC2C(=O)CO				cas	566-03-0;	;kegg	C05478;	;formula	C21H32O4
chebi:107299				5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione		COC1=CC(=CC(=C1O)OC)C=C2C(=O)NC(=O)N(C2=O)C3=CC=CC=C3	InChI=1S/C19H16N2O6/c1-26-14-9-11(10-15(27-2)16(14)22)8-13-17(23)20-19(25)21(18(13)24)12-6-4-3-5-7-12/h3-10,22H,1-2H3,(H,20,23,25)	C19H16N2O6	ICEFRACOOZHSPS-UHFFFAOYSA-N	368.341		chebi:51683		lincs	LSM-18653;	;formula	C19H16N2O6
chebi:111460				N-[2-[(3-cyano-8-methyl-2-quinolinyl)amino]ethyl]benzenesulfonamide		C19H18N4O2S	366.439	CC1=CC=CC2=C1N=C(C(=C2)C#N)NCCNS(=O)(=O)C3=CC=CC=C3	InChI=1S/C19H18N4O2S/c1-14-6-5-7-15-12-16(13-20)19(23-18(14)15)21-10-11-22-26(24,25)17-8-3-2-4-9-17/h2-9,12,22H,10-11H2,1H3,(H,21,23)	BOFYXBMYLMYWOV-UHFFFAOYSA-N				lincs	LSM-22916;	;formula	C19H18N4O2S
chebi:102993				N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide		VMCYUUKPCWGJCJ-PWHSHALESA-N	InChI=1S/C25H35N3O5S/c1-17-9-7-8-10-24(17)34(30,31)26-20-11-12-21-22(13-20)33-16-19(3)27(4)14-18(2)23(32-6)15-28(5)25(21)29/h7-13,18-19,23,26H,14-16H2,1-6H3/t18-,19-,23+/m1/s1	489.630	C25H35N3O5S	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-14339;	;formula	C25H35N3O5S
chebi:117639				1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C29H41FN4O5	InChI=1S/C29H41FN4O5/c1-19-17-34(20(2)18-35)28(36)25-15-24(33-29(37)32-23-10-8-22(30)9-11-23)12-13-26(25)39-21(3)7-5-6-14-38-27(19)16-31-4/h8-13,15,19-21,27,31,35H,5-7,14,16-18H2,1-4H3,(H2,32,33,37)/t19-,20+,21-,27-/m0/s1	544.659	QNMRQELCDYNENZ-WFQVPWNOSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-29088;	;formula	C29H41FN4O5
chebi:87107				7-O-[(2-aminoethyl)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(6-)		7-O-[(2-azaniumylethoxy)phosphinato]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphonato-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphonato-alpha-D-glucopyranose	7-O-[2-aminoethoxy(hydroxy)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA	C86H154N3O40P3	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@@H](CO)OP([O-])(=O)OCC[NH3+])C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC	1963.06360	InChI=1S/C86H160N3O40P3/c1-5-9-13-17-21-25-29-33-37-41-57(92)47-67(98)88-71-79(122-69(100)49-59(94)43-39-35-31-27-23-19-15-11-7-3)75(104)65(120-82(71)129-131(112,113)114)55-117-81-72(89-68(99)48-58(93)42-38-34-30-26-22-18-14-10-6-2)80(123-70(101)50-60(95)44-40-36-32-28-24-20-16-12-8-4)78(128-130(109,110)111)66(121-81)56-118-85(83(105)106)52-63(74(103)76(125-85)62(97)53-90)124-86(84(107)108)51-61(96)73(102)77(126-86)64(54-91)127-132(115,116)119-46-45-87/h57-66,71-82,90-97,102-104H,5-56,87H2,1-4H3,(H,88,98)(H,89,99)(H,105,106)(H,107,108)(H,115,116)(H2,109,110,111)(H2,112,113,114)/p-6/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-/m1/s1	KRXYYUZJVIKNHD-FSGBJRFRSA-H				formula	C86H154N3O40P3
chebi:32948				(S)-nonacosan-10-ol		C29H60O	424.78610	Ginnol	CCCCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCCCC	CPGCVOVWHCWVTP-LJAQVGFWSA-N	InChI=1S/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m0/s1	(10S)-nonacosan-10-ol		chebi:7611		cas	2606-50-0;	;kegg	C08385;	;formula	C29H60O;	;lipid_maps_instance	LMFA05000088;	;beilstein	6684820;	;knapsack	C00001261
chebi:113117				2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(diphenylmethyl)acetamide		InChI=1S/C17H14BrN5O3/c18-16-20-17(23(25)26)21-22(16)11-14(24)19-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,19,24)	416.229	C1=CC=C(C=C1)C(C2=CC=CC=C2)NC(=O)CN3C(=NC(=N3)[N+](=O)[O-])Br	C17H14BrN5O3	VKACHKKCPNPLIZ-UHFFFAOYSA-N				lincs	LSM-24527;	;formula	C17H14BrN5O3
chebi:74203				N-(2-hydroxytricosanoyl)-4-hydroxy-15-methylhexadecasphinganine		CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	N-(2-hydroxytricosanoyl)-4-hydroxy-15-methylhexadecahydrosphingosine	KUNOQXDLFRSCQI-JTSUEBPGSA-N	InChI=1S/C40H81NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-38(44)40(46)41-36(34-42)39(45)37(43)32-29-26-23-21-20-22-25-28-31-35(2)3/h35-39,42-45H,4-34H2,1-3H3,(H,41,46)/t36-,37+,38?,39-/m0/s1	656.07480	C40H81NO5	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]tricosanamide		chebi:71234		formula	C40H81NO5
chebi:63843				17alpha-hydroxypregn-5-ene-3,20-dione		17-hydroxypregn-5-ene-3,20-dione	[H][C@@]12CC=C3CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O	17-Hydroxypregnenedione	InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,16-18,24H,5-12H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1	C21H30O3	RCFJDVCRANOZEL-CEGNMAFCSA-N	pregn-5-ene-3,20-dione-17-ol	330.46110		chebi:47907	chebi:36885		cas	641-80-5;	;reaxys	3104241;	;formula	C21H30O3
chebi:79598				9-Fluoro-11beta-hydroxypregna-4,16-diene-3,20-dione		C21H27FO3	WHFHAAOGZDECTE-OLGWUGKESA-N	CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C	InChI=1S/C21H27FO3/c1-12(23)15-6-7-16-17-5-4-13-10-14(24)8-9-20(13,3)21(17,22)18(25)11-19(15,16)2/h6,10,16-18,25H,4-5,7-9,11H2,1-3H3/t16-,17-,18-,19+,20-,21-/m0/s1	346.43570		chebi:36885		kegg	C15079;	;formula	C21H27FO3
chebi:40508				2',3'-dideoxyadenosine 5'-diphosphate		[(2S,5R)-5-(6-amino-9H-purin-9-yl)tetrahydrofuran-2-yl]methyl trihydrogen diphosphate	QYFSANXOEHYVFG-NKWVEPMBSA-N	InChI=1S/C10H15N5O8P2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(22-7)3-21-25(19,20)23-24(16,17)18/h4-7H,1-3H2,(H,19,20)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1	2',3'-DIDEOXYADENOSINE-5'-DIPHOSPHATE	[H]OP(=O)(O[H])O[P@](=O)(O[H])OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c(nc([H])nc23)N([H])[H])C([H])([H])C1([H])[H]	C10H15N5O8P2	395.20252		chebi:37036		pdbechem	ADI;	;formula	C10H15N5O8P2
chebi:104061				[4-[1-(1-cyclopentyl-5-tetrazolyl)propyl]-1-piperazinyl]-(2-furanyl)methanone		358.439	C18H26N6O2	CCC(C1=NN=NN1C2CCCC2)N3CCN(CC3)C(=O)C4=CC=CO4	InChI=1S/C18H26N6O2/c1-2-15(17-19-20-21-24(17)14-6-3-4-7-14)22-9-11-23(12-10-22)18(25)16-8-5-13-26-16/h5,8,13-15H,2-4,6-7,9-12H2,1H3	CJMISAWAJDLQIT-UHFFFAOYSA-N				lincs	LSM-15419;	;formula	C18H26N6O2
chebi:76331				N-acetoxy-2-acetamidofluorene		CC(=O)ON(C(C)=O)c1ccc-2c(Cc3ccccc-23)c1	N-Acetoxy-2-acetaminofluorene	N-Acetoxy-2-fluorenylacetamide	281.30590	2-Acetoxyacetylaminofluorene	N-acetyloxy-N-(9H-fluoren-2-yl)acetamide	NA-AAF	C17H15NO3	N-(Fluoren-2-yl)acetohydroxamic acetate	Acetoxy AAF	N-Acetoxy-N-2-fluorenylacetamide	N-(Fluoren-2-yl)acetohydroxamic acetamide	Acetic acid, (N-acetyl-N-(2-fluorenyl)amino) ester	NAAAF	Acetic acid, ester with N-(fluoren-2-yl)acetohydroxamic acid	NFOMHWALMFWNAQ-UHFFFAOYSA-N	InChI=1S/C17H15NO3/c1-11(19)18(21-12(2)20)15-7-8-17-14(10-15)9-13-5-3-4-6-16(13)17/h3-8,10H,9H2,1-2H3	Acetoxyacetylaminofluorene	N-(Acetoxy)-N-9H-fluoren-2-ylacetamide	N-Acetoxy-N-acetyl-2-aminofluorene				cas	6098-44-8;	;beilstein	2222410;	;pmid	942886	17143337	42882	3615199	1685822	8625949	15380103	16222506	9882011	15940347;	;formula	C17H15NO3;	;reaxys	2222410
chebi:85497				4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one		4-hydroxy-6-(4-methyl-2-oxododecyl)-2H-pyran-2-one	4-hydroxy-6-(4-methyl-2-oxododecyl)pyran-2-one	3-methylundecanoyl tetraketide pyrone	AGPYWZSEQMBMKM-UHFFFAOYSA-N	308.41250	C18H28O4	InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-14(2)10-15(19)11-17-12-16(20)13-18(21)22-17/h12-14,20H,3-11H2,1-2H3	CCCCCCCCC(C)CC(=O)Cc1cc(O)cc(=O)o1		chebi:85511		reaxys	10187938;	;formula	C18H28O4;	;pmid	15984864
chebi:45573				4-(4-styrylphenylcarbamoyl)butyric acid		FTXJWRRYLLRFMG-MDZDMXLPSA-N	C19H19NO3	InChI=1S/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)/b10-9+	(E)-4-glutaramidostilbene	OC(=O)CCCC(=O)Nc1ccc(cc1)\\C=C\\c1ccccc1	309.35910	5-oxo-5-({4-[(E)-2-phenylethenyl]phenyl}amino)pentanoic acid	5-oxo-5-({4-[(E)-2-phenylvinyl]phenyl}amino)pentanoic acid		chebi:35735	chebi:25384		beilstein	8855821;	;pdb	1FL3	3CFB;	;pmid	18309081	11030644;	;formula	C19H19NO3;	;drugbank	DB08562
chebi:102156				LSM-13515		C27H36N2O3	436.587	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4CC4)[C@H](C)CO	InChI=1S/C27H36N2O3/c1-19-14-29(20(2)17-30)27(31)25-11-7-6-10-24(25)23-9-5-4-8-22(23)18-32-26(19)16-28(3)15-21-12-13-21/h4-11,19-21,26,30H,12-18H2,1-3H3/t19-,20+,26-/m0/s1	XOTAGUVNSWBDBY-UNVFRBQDSA-N				lincs	LSM-13515;	;formula	C27H36N2O3
chebi:65720				cytotrienin A		InChI=1S/C37H48N2O8/c1-24-13-12-16-27-21-28(40)22-30(34(27)43)38-32(41)23-29(46-3)17-10-5-4-6-11-18-31(25(2)33(24)42)47-36(45)37(19-20-37)39-35(44)26-14-8-7-9-15-26/h4-6,10-11,13-14,17,21-22,25,29,31,33,40,42-43H,7-9,12,15-16,18-20,23H2,1-3H3,(H,38,41)(H,39,44)/b5-4+,11-6+,17-10+,24-13-/t25-,29-,31-,33-/m0/s1	CO[C@@H]1CC(=O)Nc2cc(O)cc(CC\\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\\C=C\\C=C\\C=C\\1)OC(=O)C1(CC1)NC(=O)C1=CCCCC1)c2O	648.78560	HNVKTRONBDHSPT-QETCNUOWSA-N	C37H48N2O8	(5R,6E,8E,10E,13S,14R,15R,16Z)-15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl 1-[(cyclohex-1-en-1-ylcarbonyl)amino]cyclopropanecarboxylate		chebi:35681	chebi:24995	chebi:25698	chebi:50351		pmid	9809995	9186568	21663740	20943818	18646025	21323372;	;formula	C37H48N2O8;	;reaxys	18866746
chebi:39724				beta-D-fructofuranosyl 6-O-octanoyl-alpha-D-glucopyranoside		[C@@H]1(O[C@@]2(CO)[C@@H](O)[C@H](O)[C@H](O2)CO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)COC(CCCCCCC)=O	caprylic acid sucrose monoester	WSRKPJOHKUHAFB-OASARBKBSA-N	6-O-octanoylsucrose	C20H36O12	6-sucrose monooctanoate	468.493	beta-D-fructofuranosyl 6-O-octanoyl-alpha-D-glucopyranoside	InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-14(24)16(26)17(27)19(30-12)32-20(10-22)18(28)15(25)11(8-21)31-20/h11-12,14-19,21-22,24-28H,2-10H2,1H3/t11-,12-,14-,15-,16+,17-,18+,19-,20+/m1/s1		chebi:87657		pdbechem	20S;	;reaxys	61937;	;formula	C20H36O12
chebi:121940				1,3-benzodioxole-5-carboxylic acid [2-[[[(3-fluorophenyl)-oxomethyl]hydrazinylidene]methyl]phenyl] ester		InChI=1S/C22H15FN2O5/c23-17-6-3-5-14(10-17)21(26)25-24-12-16-4-1-2-7-18(16)30-22(27)15-8-9-19-20(11-15)29-13-28-19/h1-12H,13H2,(H,25,26)	LYZYSDXWWKZWHH-UHFFFAOYSA-N	C1OC2=C(O1)C=C(C=C2)C(=O)OC3=CC=CC=C3C=NNC(=O)C4=CC(=CC=C4)F	C22H15FN2O5	406.364		chebi:36054		lincs	LSM-33383;	;formula	C22H15FN2O5
chebi:6094				Justicidin B		364.349	Justicidin B	InChI=1S/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3	RTDRYYULUYRTAN-UHFFFAOYSA-N	C21H16O6	COc1cc2cc3COC(=O)c3c(-c3ccc4OCOc4c3)c2cc1OC				cas	17951-19-8;	;kegg	C10636;	;knapsack	C00000701;	;formula	C21H16O6
chebi:131797				S-(2-carboxy-2-methylbut-3-en-2-yl)glutathione(2-)		C15H21N3O8S	(2S)-2-azaniumyl-5-({(2R)-3-[(2-carboxylatobut-3-en-2-yl)sulfanyl]-1-[(carboxylatomethyl)amino]-1-oxopropan-2-yl}amino)-5-oxopentanoate	GPWMCZLMCJWORL-KZGJKODISA-L	403.409	2-glutathionyl-2-methylbut-3-enoate	[NH3+][C@@H](CCC(=O)N[C@@H](CSC(C=C)(C([O-])=O)C)C(=O)NCC(=O)[O-])C(=O)[O-]	InChI=1S/C15H23N3O8S/c1-3-15(2,14(25)26)27-7-9(12(22)17-6-11(20)21)18-10(19)5-4-8(16)13(23)24/h3,8-9H,1,4-7,16H2,2H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H,25,26)/p-2/t8-,9-,15?/m0/s1				pmid	10094686;	;formula	C15H21N3O8S;	;metacyc	CPD-19032
chebi:84217				[5-(aminomethyl)-3-furyl]methyl phosphate		207.12110	NCc1cc(COP(O)(O)=O)co1	InChI=1S/C6H10NO5P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1,3H,2,4,7H2,(H2,8,9,10)	C6H10NO5P	UAFNGMRXHNAKEN-UHFFFAOYSA-N	[5-(aminomethyl)-3-furyl]methyl dihydrogen phosphate				pmid	24977328;	;formula	C6H10NO5P;	;metacyc	CPD-7644
chebi:105546				6-[5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-ylidene]-1-cyclohexa-2,4-dienone		NZXHCNDNMRFYJG-UHFFFAOYSA-N	InChI=1S/C15H9F3N2O2/c16-15(17,18)10-7-5-9(6-8-10)13-19-20-14(22-13)11-3-1-2-4-12(11)21/h1-8,20H	306.240	C15H9F3N2O2	C1=CC(=C2NN=C(O2)C3=CC=C(C=C3)C(F)(F)F)C(=O)C=C1				lincs	LSM-16909;	;formula	C15H9F3N2O2
chebi:61212				beta-D-Tyvp-(1->3)-beta-D-GalpNAc		beta-D-Tyv-(1->3)-beta-D-GalNAc	3,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose	2-acetamido-2-deoxy-3-O-(3,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-galactopyranose	beta-D-tyvelopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose	beta-D-tyvelosyl-(1->3)-N-acetyl-beta-D-galactosamine	351.34960	C14H25NO9	InChI=1S/C14H25NO9/c1-5-7(18)3-8(19)14(22-5)24-12-10(15-6(2)17)13(21)23-9(4-16)11(12)20/h5,7-14,16,18-21H,3-4H2,1-2H3,(H,15,17)/t5-,7+,8+,9-,10-,11+,12-,13-,14+/m1/s1	2-acetamido-2-deoxy-3-O-(beta-D-tyvelopyranosyl)-beta-D-galactopyranose	C[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)C[C@@H]1O	IBRGQMNBXXWJOL-QYWAKALCSA-N				pmid	24239604	9147047;	;formula	C14H25NO9
chebi:104792				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C31H51N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h15-16,18,22-25,29,35H,7-14,17,19-21H2,1-6H3/t22-,23+,24-,29+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3	QUSLWNNTNFDPAB-HZTMJRFTSA-N	545.755	C31H51N3O5		chebi:24995		lincs	LSM-16155;	;formula	C31H51N3O5
chebi:117892				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3	InChI=1S/C31H51N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h15-16,18,22-25,29,35H,7-14,17,19-21H2,1-6H3/t22-,23-,24+,29+/m1/s1	545.755	C31H51N3O5	QUSLWNNTNFDPAB-CHCBTGSZSA-N		chebi:24995		lincs	LSM-29341;	;formula	C31H51N3O5
chebi:85435				1-arachidonoyl-sn-glycero-3-phospho-L-serine		1-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho-L-serine	O-{hydroxy[(2R)-2-hydroxy-3-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy}propoxy]phosphoryl}-L-serine	C26H44NO9P	1-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho-L-serine	PS(20:4(5Z,8Z,11Z,14Z)/0:0)	XHWSRRGLFMDBOB-RRJHOXOUSA-N	1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine	PS(20:4/0:0)	545.60260	InChI=1S/C26H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)34-20-23(28)21-35-37(32,33)36-22-24(27)26(30)31/h6-7,9-10,12-13,15-16,23-24,28H,2-5,8,11,14,17-22,27H2,1H3,(H,30,31)(H,32,33)/b7-6-,10-9-,13-12-,16-15-/t23-,24+/m1/s1	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O		chebi:52603		formula	C26H44NO9P;	;lipid_maps_instance	LMGP03050007
chebi:107577				N2-(3-methylphenyl)-6-(4-morpholinyl)-5-nitropyrimidine-2,4-diamine		InChI=1S/C15H18N6O3/c1-10-3-2-4-11(9-10)17-15-18-13(16)12(21(22)23)14(19-15)20-5-7-24-8-6-20/h2-4,9H,5-8H2,1H3,(H3,16,17,18,19)	C15H18N6O3	CC1=CC(=CC=C1)NC2=NC(=C(C(=N2)N)[N+](=O)[O-])N3CCOCC3	JBLXKYQPJCGXAY-UHFFFAOYSA-N	330.342				lincs	LSM-18933;	;formula	C15H18N6O3
chebi:104185				7-[3-iodoprop-2-enyl(propyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol		371.257	CCCN(CC=CI)C1CCC2=C(C1)C(=CC=C2)O	QBXHUZJZYDSLRH-UHFFFAOYSA-N	C16H22INO	InChI=1S/C16H22INO/c1-2-10-18(11-4-9-17)14-8-7-13-5-3-6-16(19)15(13)12-14/h3-6,9,14,19H,2,7-8,10-12H2,1H3				lincs	LSM-15549;	;formula	C16H22INO
chebi:35871				oxo monocarboxylic acid		oxo monocarboxylic acids		chebi:25754	chebi:25384		
chebi:122177				[1-(2-phenoxyethyl)-3-indolyl]-(1-pyrrolidinyl)methanethione		CLLDGZJVIZEVBU-UHFFFAOYSA-N	350.479	C21H22N2OS	InChI=1S/C21H22N2OS/c25-21(22-12-6-7-13-22)19-16-23(20-11-5-4-10-18(19)20)14-15-24-17-8-2-1-3-9-17/h1-5,8-11,16H,6-7,12-15H2	C1CCN(C1)C(=S)C2=CN(C3=CC=CC=C32)CCOC4=CC=CC=C4				lincs	LSM-33620;	;formula	C21H22N2OS
chebi:65402				amburoside A		C20H22O10	422.38270	4-(beta-D-glucopyranosyloxy)benzyl 3,4-dihydroxybenzoate	OC[C@H]1O[C@@H](Oc2ccc(COC(=O)c3ccc(O)c(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O	4-(O-beta-D-glucopyranosyl)benzyl protocatechoate	InChI=1S/C20H22O10/c21-8-15-16(24)17(25)18(26)20(30-15)29-12-4-1-10(2-5-12)9-28-19(27)11-3-6-13(22)14(23)7-11/h1-7,15-18,20-26H,8-9H2/t15-,16-,17+,18-,20-/m1/s1	LRFIKYDSTHZRKW-BFMVXSJESA-N		chebi:36054	chebi:22798		pmid	20638258	16039060	19053991	14577630	18404596;	;formula	C20H22O10;	;reaxys	6896550
chebi:106178				N-[[(4S,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)C(=O)C3CC3)[C@@H](C)CO	475.398	InChI=1S/C19H27BrN2O5S/c1-12-9-22(13(2)11-23)28(25,26)18-7-6-15(20)8-16(18)27-17(12)10-21(3)19(24)14-4-5-14/h6-8,12-14,17,23H,4-5,9-11H2,1-3H3/t12-,13-,17-/m0/s1	QHGLBWHFCGZTIC-DCGLDWPTSA-N	C19H27BrN2O5S		chebi:35618		lincs	LSM-17539;	;formula	C19H27BrN2O5S
chebi:20013				3-epi-3-hydroxymugineic acid		C12H20N2O9	3-epihydroxymugineic acid	QPIOQLJXMZWNFJ-LJASKYJCSA-N	4-[(2S,3S)-2-carboxy-3-hydroxyazetidin-1-yl]-N-[(3S)-3-carboxy-3-hydroxypropyl]-L-allothreonine	336.29528	InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/t5-,6-,7-,8-,9-/m0/s1	O[C@@H](CN1C[C@H](O)[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O		chebi:27093		beilstein	5886036;	;kegg	C15501;	;formula	C12H20N2O9
chebi:114475				N-(2-aminophenyl)-4-hydroxy-2-oxo-1-pentyl-3-quinolinecarboxamide		InChI=1S/C21H23N3O3/c1-2-3-8-13-24-17-12-7-4-9-14(17)19(25)18(21(24)27)20(26)23-16-11-6-5-10-15(16)22/h4-7,9-12,25H,2-3,8,13,22H2,1H3,(H,23,26)	IXSBSIHHWMKKLI-UHFFFAOYSA-N	365.426	C21H23N3O3	CCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3N)O				lincs	LSM-25936;	;formula	C21H23N3O3
chebi:40951		chebi:38882	chebi:40948		4,4'-(aminomethylene)bis(N,N-dimethylaniline)		CN(C)c1ccc(cc1)C(N)c1ccc(cc1)N(C)C	4,4'-(aminomethylene)bis(N,N-dimethylaniline)	InChI=1S/C17H23N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,17H,18H2,1-4H3	269.38474	SGTJPINAQYDQHG-UHFFFAOYSA-N	C17H23N3				beilstein	2811625;	;pdbechem	AU4;	;formula	269.38474	C17H23N3
chebi:109419				2-(3-formyl-2,5-dimethyl-1-pyrrolyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester		317.404	CC1=CC(=C(N1C2=C(C3=C(S2)CCCC3)C(=O)OC)C)C=O	InChI=1S/C17H19NO3S/c1-10-8-12(9-19)11(2)18(10)16-15(17(20)21-3)13-6-4-5-7-14(13)22-16/h8-9H,4-7H2,1-3H3	OXFIWBCFEMDNNG-UHFFFAOYSA-N	C17H19NO3S		chebi:48436		lincs	LSM-20817;	;formula	C17H19NO3S
chebi:70700				1,7-bis(4-hydroxyphenyl)-3-heptanone		QUHYUSAHBDACNG-UHFFFAOYSA-N	298.37620	C19H22O3	1,7-bis(4-hydroxyphenyl)heptan-3-one	InChI=1S/C19H22O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h5-6,8-9,11-14,21-22H,1-4,7,10H2	Oc1ccc(CCCCC(=O)CCc2ccc(O)cc2)cc1		chebi:17087		reaxys	4195253;	;formula	C19H22O3
chebi:114274				(3-amino-4,6-dimethyl-2-thieno[2,3-b]pyridinyl)-(2-chlorophenyl)methanone		316.807	C16H13ClN2OS	BNCROEXYLVDLHZ-UHFFFAOYSA-N	InChI=1S/C16H13ClN2OS/c1-8-7-9(2)19-16-12(8)13(18)15(21-16)14(20)10-5-3-4-6-11(10)17/h3-7H,18H2,1-2H3	CC1=CC(=NC2=C1C(=C(S2)C(=O)C3=CC=CC=C3Cl)N)C		chebi:76224		lincs	LSM-25734;	;formula	C16H13ClN2OS
chebi:93797				(6R)-6-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-one		IYGYMKDQCDOMRE-QRWMCTBCSA-N	367.353	InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17?,18-/m1/s1	CN1CCC2=CC3=C(C=C2C1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3	C20H17NO6				lincs	LSM-4319;	;formula	C20H17NO6
chebi:75056				N-[(5-acetyl-3-thienyl)methyl]-2-chloroacetamide semicarbazone		2-[1-(4-{[(chloroacetyl)amino]methyl}-2-thienyl)ethylidene]hydrazinecarboxamide	CC(=NNC(N)=O)c1cc(CNC(=O)CCl)cs1	InChI=1S/C10H13ClN4O2S/c1-6(14-15-10(12)17)8-2-7(5-18-8)4-13-9(16)3-11/h2,5H,3-4H2,1H3,(H,13,16)(H3,12,15,17)	N-({5-[N-(aminocarbonyl)ethanehydrazonoyl]-3-thienyl}methyl)-2-chloroacetamide	C10H13ClN4O2S	288.75400	DMVWTSYLUYUVMA-UHFFFAOYSA-N		chebi:29347	chebi:87210		formula	C10H13ClN4O2S
chebi:15463		chebi:13995	chebi:3712		cinnamoyl-CoA		cinnamoyl-coenzyme A	897.67874	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-phenylprop-2-enoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}	Cinnamoyl-CoA	C30H42N7O17P3S	benzylideneacetyl-CoA	JVNVHNHITFVWIX-FUEUKBNZSA-N	3-phenylacryloyl-coenzyme A	3-phenylprop-2-enoyl-coenzyme A	beta-phenylacryloyl-coenzyme A	beta-phenylacryloyl-CoA	benzylideneacetyl-coenzyme A	3-phenylacryloyl-CoA	InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/m1/s1	[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)c1ccccc1		chebi:17984		kegg	C00540;	;knapsack	C00007263;	;pmid	11851410	8136368	15870094	1426272;	;formula	C30H42N7O17P3S;	;reaxys	18909906
chebi:105790				2-[[[1,3-benzodioxol-5-ylmethyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester		JEPRCTSVMYRURE-UHFFFAOYSA-N	InChI=1S/C28H25N3O5S/c1-17-7-9-22-19(11-17)13-20(26(32)29-22)15-31(14-18-8-10-24-25(12-18)36-16-35-24)28(37)30-23-6-4-3-5-21(23)27(33)34-2/h3-13H,14-16H2,1-2H3,(H,29,32)(H,30,37)	C28H25N3O5S	CC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC4=C(C=C3)OCO4)C(=S)NC5=CC=CC=C5C(=O)OC	515.582				lincs	LSM-17152;	;formula	C28H25N3O5S
chebi:117743				4-fluoro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		ZDQGJCPJPDTJMO-YTNVWYNJSA-N	InChI=1S/C31H46FN3O6S/c1-6-16-34(5)20-30-22(2)19-35(23(3)21-36)31(37)28-18-26(33-42(38,39)27-13-10-25(32)11-14-27)12-15-29(28)41-24(4)9-7-8-17-40-30/h10-15,18,22-24,30,33,36H,6-9,16-17,19-21H2,1-5H3/t22-,23+,24+,30-/m0/s1	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@H](C)CO)C	C31H46FN3O6S	607.779		chebi:24995		lincs	LSM-29192;	;formula	C31H46FN3O6S
chebi:57703				2-nitrophenolate		2-nitrophenolate	[O-]c1ccccc1[N+]([O-])=O	IQUPABOKLQSFBK-UHFFFAOYSA-M	InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H/p-1	138.10090	2-nitrophenol	C6H4NO3				beilstein	3542179;	;gmelin	327584;	;formula	C6H4NO3
chebi:109428				6-[[2-(4-morpholinyl)-2-oxoethyl]thio]-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile		C17H15N3O4S	InChI=1S/C17H15N3O4S/c18-8-12-5-11-6-14-15(24-10-23-14)7-13(11)19-17(12)25-9-16(21)20-1-3-22-4-2-20/h5-7H,1-4,9-10H2	C1COCCN1C(=O)CSC2=NC3=CC4=C(C=C3C=C2C#N)OCO4	NBBPNOABAKNGMI-UHFFFAOYSA-N	357.385				lincs	LSM-20826;	;formula	C17H15N3O4S
chebi:36081				kopsan		292.41804	[H][C@]12N3CCC[C@]11CC[C@]45Nc6ccccc6[C@]24C(C[C@@H]5C1)C3	InChI=1S/C20H24N2/c1-2-5-16-15(4-1)20-14-10-13-11-18(7-8-19(13,20)21-16)6-3-9-22(12-14)17(18)20/h1-2,4-5,13-14,17,21H,3,6-12H2/t13-,14?,17+,18-,19-,20-/m1/s1	kopsan	C20H24N2	JLHICAHYXYIJFE-GELYPIRFSA-N				beilstein	758913;	;formula	C20H24N2
chebi:86142				(9Z,12E)-hexadecadienoic acid		InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-5,7-8H,2-3,6,9-15H2,1H3,(H,17,18)/b5-4+,8-7-	252.39230	C16H28O2	CCC\\C=C\\C\\C=C/CCCCCCCC(O)=O	RVEKLXYYCHAMDF-HTKRNXBHSA-N		chebi:77524		metacyc	CPD-17412;	;formula	C16H28O2
chebi:106258				N-[[(2R,3R)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridinecarboxamide		464.558	C26H32N4O4	HJKYHUWIGCJTPR-PNCHPQGNSA-N	InChI=1S/C26H32N4O4/c1-17-14-30(18(2)16-31)25(32)21-12-20(19-8-4-5-9-19)13-28-24(21)34-23(17)15-29(3)26(33)22-10-6-7-11-27-22/h6-8,10-13,17-18,23,31H,4-5,9,14-16H2,1-3H3/t17-,18-,23+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=CC=CC=N4)[C@H](C)CO		chebi:25529		lincs	LSM-17619;	;formula	C26H32N4O4
chebi:57852				prephenate(2-)		OC1C=CC(CC(=O)C([O-])=O)(C=C1)C([O-])=O	prephenate dianion	FPWMCUPFBRFMLH-UHFFFAOYSA-L	224.16690	1-(2-carboxylato-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate	prephenate	InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/p-2	C10H8O6		chebi:28965		beilstein	5288208;	;formula	C10H8O6
chebi:78346				D-ribofuranose 5-phosphate(2-)		C5H9O8P	5-O-phosphonato-D-ribofuranose	InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5?/m1/s1	228.09500	D-ribofuranose 5-phosphate	KTVPXOYAKDPRHY-SOOFDHNKSA-L	OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O				metacyc	CPD-15317;	;reaxys	3555901;	;formula	C5H9O8P;	;pmid	24147537
chebi:126350				N-[[(2R,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylbenzenesulfonamide		388.482	InChI=1S/C20H24N2O4S/c1-15(24)22-18(20(19(22)14-23)16-9-5-3-6-10-16)13-21(2)27(25,26)17-11-7-4-8-12-17/h3-12,18-20,23H,13-14H2,1-2H3/t18-,19+,20+/m0/s1	CC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(C)S(=O)(=O)C3=CC=CC=C3	LPUDRZQFDFCAPE-XUVXKRRUSA-N	C20H24N2O4S				lincs	LSM-37916;	;formula	C20H24N2O4S
chebi:58163				homocystine zwitterion		ZTVZLYBCZNMWCF-UHFFFAOYSA-N	268.35400	InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)	4,4'-disulfanediylbis(2-azaniumylbutanoate)	[NH3+]C(CCSSCCC([NH3+])C([O-])=O)C([O-])=O	4,4'-disulfanediylbis(2-ammoniobutanoate)	C8H16N2O4S2	homocystine dizwitterion				formula	C8H16N2O4S2
chebi:46715				halite		Halit	ClNa	halite	Steinsalz		chebi:26710		cas	14762-51-7;	;gmelin	74542	339371;	;formula	ClNa
chebi:34013				(R)-Indenestrol B		C18H18O2	HJVFIQKBLPQQDY-OAHLLOKOSA-N	266.335	InChI=1S/C18H18O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-10,15,19-20H,3H2,1-2H3/t15-/m1/s1	(R)-Indenestrol B	CC[C@@H]1c2ccc(O)cc2C(C)=C1c1ccc(O)cc1		chebi:37910		cas	115217-05-5;	;kegg	C14548;	;formula	C18H18O2
chebi:77384				alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-Kdo		948.76530	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)CC(O)(O[C@@H]3[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]2O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN	KNXQHVRISYHYOX-UGHHKHSBSA-N	InChI=1S/C32H57N2O28P/c1-9(39)34-15-17(45)16(44)14(8-38)55-28(15)60-27-26(62-63(52,53)54-3-2-33)19(47)22(12(42)6-36)57-30(27)59-25-18(46)21(11(41)5-35)56-29(20(25)48)58-23-10(40)4-32(51,31(49)50)61-24(23)13(43)7-37/h10-30,35-38,40-48,51H,2-8,33H2,1H3,(H,34,39)(H,49,50)(H,52,53)/t10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24-,25+,26+,27+,28-,29-,30-,32?/m1/s1	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-D-manno-oct-2-ulopyranosonic acid	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-(5R)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->5)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-L-erythro-hex-2-ulopyranosonic acid	alpha-D-GlcNAc-(1->2)-3-PEA-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-Kdo	C32H57N2O28P	N-acetyl-alpha-D-glucosaminyl-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptosyl-(1->3)-L-glycero-alpha-D-manno-heptosyl-(1->5)-3-deoxy-D-manno-oct-2-ulosonic acid				pmid	24013955;	;formula	C32H57N2O28P
chebi:132013				S-octanoyl-4'-phosphopantetheine(2-)		482.530	octanoyl-4'-phosphopantetheine	octanoyl-4'-phosphopantetheine(2-)	C19H35N2O8PS	JIQRMRIKUIPMRV-KRWDZBQOSA-L	C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCC	N(3)-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-N-[2-(octanoylsulfanyl)ethyl]-beta-alaninamide	InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/p-2/t17-/m0/s1	S-capryloyl-4'-phosphopantetheine(2-)	capryloyl-4'-phosphopantetheine(2-)		chebi:132023		pmid	18799520;	;formula	C19H35N2O8PS
chebi:123685				1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		C27H36Cl2N4O4	551.506	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	CQBKMVFNFUTWMH-FUMQJTLXSA-N	InChI=1S/C27H36Cl2N4O4/c1-16(2)30-27(36)31-20-7-9-24-21(11-20)26(35)33(18(4)15-34)12-17(3)25(37-24)14-32(5)13-19-6-8-22(28)23(29)10-19/h6-11,16-18,25,34H,12-15H2,1-5H3,(H2,30,31,36)/t17-,18+,25-/m1/s1		chebi:23697		lincs	LSM-35127;	;formula	C27H36Cl2N4O4
chebi:124420				1-[[(2R,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		VOLWMNYWHGFNTD-STSQHVNTSA-N	484.589	C26H36N4O5	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO	InChI=1S/C26H36N4O5/c1-17-14-30(18(2)16-31)25(32)21-8-7-9-22(28(3)4)24(21)35-23(17)15-29(5)26(33)27-19-10-12-20(34-6)13-11-19/h7-13,17-18,23,31H,14-16H2,1-6H3,(H,27,33)/t17-,18+,23+/m1/s1				lincs	LSM-35862;	;formula	C26H36N4O5
chebi:74579				1-oleoyl-2-myristoyl-sn-glycero-3-phosphate(2-)		InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,33H,3-15,18-32H2,1-2H3,(H2,38,39,40)/p-2/b17-16-/t33-/m1/s1	SOEWBJRWWSGRKM-NTEJXHNLSA-L	1-(9Z)-octadecenoyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-)	CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])([O-])=O	644.85960	(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propyl phosphate	C35H65O8P	1-C18:1(omega-9)-2-C14:0-phosphatidate	1-(9Z)-octadecenoyl-2-tetradecanoyl-sn-glycero-3-phosphate		chebi:58608		formula	C35H65O8P
chebi:96499				LSM-7878		565.683	RWAKEFQIDXFPPV-XJGOYTCSSA-N	InChI=1S/C30H35N3O6S/c1-21-18-33(22(2)20-34)30(35)27-16-24(11-10-23-8-6-5-7-9-23)17-31-29(27)39-28(21)19-32(3)40(36,37)26-14-12-25(38-4)13-15-26/h5-17,21-22,28,34H,18-20H2,1-4H3/t21-,22-,28+/m1/s1	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)C=CC4=CC=CC=C4)[C@H](C)CO	C30H35N3O6S		chebi:35358		lincs	LSM-7878;	;formula	C30H35N3O6S
chebi:108232				1-[1-ethyl-6-methyl-4-(4-phenyl-1-piperazinyl)-2-sulfanylidene-5-pyrimidinyl]ethanone		CCN1C(=C(C(=NC1=S)N2CCN(CC2)C3=CC=CC=C3)C(=O)C)C	InChI=1S/C19H24N4OS/c1-4-23-14(2)17(15(3)24)18(20-19(23)25)22-12-10-21(11-13-22)16-8-6-5-7-9-16/h5-9H,4,10-13H2,1-3H3	C19H24N4OS	356.487	RTDIDWVVPJYUCA-UHFFFAOYSA-N				lincs	LSM-19609;	;formula	C19H24N4OS
chebi:15710		chebi:22859	chebi:13896	chebi:41256	chebi:3074		betaine aldehyde		C5H12NO	SXKNCCSPZDCRFD-UHFFFAOYSA-N	betaine aldehyde	102.15490	[H]C(=O)C[N+](C)(C)C	N,N,N-trimethyl-2-oxoethanaminium	glycine betaine aldehyde	BETAINE ALDEHYDE	Betaine aldehyde	InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1		chebi:35267		wikipedia	Betaine_aldehyde;	;beilstein	1748566;	;pdbechem	BTL;	;kegg	C00576;	;hmdb	HMDB01252;	;formula	C5H12NO;	;cas	7418-61-3;	;drugbank	DB04401;	;pmid	22569963	24747910	23823928	23563483;	;reaxys	1748566
chebi:63597		chebi:6428		leuprolide acetate		Leuprorelin acetate	C61H88N16O14	1269.45020	CC(O)=O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1	Pyr-His-Trp-Ser-Tyr-D-Leu-Leu-Arg-Pro-NHEt.HOAc	5-Oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tryosyl-D-leucyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide monoacetate	InChI=1S/C59H84N16O12.C2H4O2/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40;1-2(3)4/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64);1H3,(H,3,4)/t40-,41-,42-,43+,44-,45-,46-,47-,48-;/m0./s1	5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-leucyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide--acetic acid (1/1)	Lutrate	RGLRXNKKBLIBQS-XNHQSDQCSA-N	Lupron	Enantone				wikipedia	Leuprorelin;	;kegg	D00989;	;formula	C61H88N16O14;	;cas	74381-53-6;	;drugbank	DB00007;	;pmid	22133574	22136615	22025196	21239017	21276459	21801354	21324455	21864378	22050405	21847353	21790701	21564386	21860633;	;reaxys	5570787
chebi:92088				3-(3-benzoyl-6-chloro-4,5-dihydroxy-7-benzofuranyl)pentane-2,4-dione		InChI=1S/C20H15ClO6/c1-9(22)13(10(2)23)15-16(21)19(26)18(25)14-12(8-27-20(14)15)17(24)11-6-4-3-5-7-11/h3-8,13,25-26H,1-2H3	386.783	C20H15ClO6	CC(=O)C(C1=C(C(=C(C2=C1OC=C2C(=O)C3=CC=CC=C3)O)O)Cl)C(=O)C	IIXFNJQVQREYEM-UHFFFAOYSA-N		chebi:76224		lincs	LSM-2086;	;formula	C20H15ClO6
chebi:15829		chebi:6302	chebi:21388	chebi:13168		L-serine O-sulfate		185.15682	O-sulfonato-L-serine	LFZGUGJDVUUGLK-REOHCLBHSA-N	N[C@@H](COS(O)(=O)=O)C(O)=O	L-Serine O-sulfate	L-serine O-(hydrogen sulfate)	C3H7NO6S	InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1	Serine O-sulfate		chebi:37862	chebi:83822		pdbechem	OSE;	;kegg	C02703;	;formula	C3H7NO6S;	;cas	626-69-7;	;metacyc	CPD-673;	;pmid	4311034	6812624
chebi:90133				4-nitrophenyl alpha-L-arabinoside		[C@@H]1([C@@H]([C@H]([C@@H](O)CO1)O)O)OC=2C=CC(=CC2)[N+]([O-])=O	MLJYKRYCCUGBBV-MMWGEVLESA-N	p-nitrophenyl alpha-L-arabinopyranoside	271.224	InChI=1S/C11H13NO7/c13-8-5-18-11(10(15)9(8)14)19-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9-,10+,11-/m0/s1	4-nitrophenyl alpha-L-arabinopyranoside	p-4-nitrophenyl alpha-L-arabinoside	C11H13NO7		chebi:37782		reaxys	90067;	;formula	C11H13NO7
chebi:82332				Glycidaldehyde		72.06270	IWYRWIUNAVNFPE-UHFFFAOYSA-N	InChI=1S/C3H4O2/c4-1-3-2-5-3/h1,3H,2H2	2-Oxiranecarboxaldehyde	O=CC1CO1	C3H4O2		chebi:32955		cas	765-34-4;	;kegg	C19246;	;formula	C3H4O2
chebi:92245				(1R,15S,17R,18R,19S,20S)-17-[(4-ethoxycarbonyloxy-3,5-dimethoxyphenyl)-oxomethoxy]-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester		CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)O[C@@H]2C[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3[C@@H]([C@H]2OC)C(=O)OC)NC6=C5C=CC(=C6)OC)OC	InChI=1S/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/t19-,23+,25-,28-,29+,32+/m1/s1	666.716	ZCDNRPPFBQDQHR-SSYATKPKSA-N	C35H42N2O11				lincs	LSM-2297;	;formula	C35H42N2O11
chebi:37856				hexacarbonylvanadate(1-)		RJSYZIBSVYVNAP-UHFFFAOYSA-N	hexacarbonylvanadate(-I)	[O]#C[V-](C#[O])(C#[O])(C#[O])(C#[O])C#[O]	InChI=1S/6CO.V/c6*1-2;/q;;;;;;-1	hexacarbonylvanadate(1-)	C6O6V	219.00210	[V(CO)6](-)				cas	20644-87-5;	;gmelin	27710;	;molbase	407;	;formula	C6O6V
chebi:103871				1-[(6-chloro-2-imidazo[1,2-a]pyridinyl)methyl]-3,4-dihydro-2H-quinoline		C1CC2=CC=CC=C2N(C1)CC3=CN4C=C(C=CC4=N3)Cl	C17H16ClN3	297.783	QZAITRZFFWETMC-UHFFFAOYSA-N	InChI=1S/C17H16ClN3/c18-14-7-8-17-19-15(12-21(17)10-14)11-20-9-3-5-13-4-1-2-6-16(13)20/h1-2,4,6-8,10,12H,3,5,9,11H2				lincs	LSM-15224;	;formula	C17H16ClN3
chebi:75311		chebi:31179		methyl aklanonate		InChI=1S/C22H18O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,24,28H,3,8-9H2,1-2H3	CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(=O)OC	410.37350	Aklanonic acid methyl ester	IDEZUESUWKFILV-UHFFFAOYSA-N	AAME	methyl [4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)-9,10-dihydroanthracen-2-yl]acetate	C22H18O8		chebi:37484	chebi:25248		kegg	C12422;	;metacyc	CPD-15729;	;formula	C22H18O8;	;pmid	7836284
chebi:4471				Dextromethorphan hydrobromide		Dextromethorphan hydrobromide	C18H25NO.BrH.H2O	Benylin DM				cas	6700-34-1;	;kegg	D00848;	;formula	C18H25NO.BrH.H2O
chebi:25022				leucomycin		leucomycins		chebi:25106		formula	
chebi:84789				1-palmitoyl-2-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine		PC(16:0/18:3(9Z,12Z,15Z))	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC	(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	JMAYDGBZRHQJAT-QWFQJEORSA-N	1-palmitoyl-2-(alpha-linolenoyl)-sn-glycero-3-phosphocholine	InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,40H,6-7,9,11-13,15,17-19,22-39H2,1-5H3/b10-8-,16-14-,21-20-/t40-/m1/s1	C42H78NO8P	756.04440	PC(16:0/18:3)		chebi:64424		hmdb	HMDB07975;	;formula	C42H78NO8P;	;lipid_maps_instance	LMGP01010601
chebi:7270				N-Ethylmaleimide-S-glutathione		VQDKPBCISILESC-UWVGGRQHSA-N	430.435	N-Ethylmaleimide-S-glutathione	InChI=1S/C16H22N4O8S/c17-9(16(27)28)1-2-11(21)19-10(15(26)18-7-14(24)25)8-29-6-5-20-12(22)3-4-13(20)23/h3-4,9-10H,1-2,5-8,17H2,(H,18,26)(H,19,21)(H,24,25)(H,27,28)/t9-,10-/m0/s1	C16H22N4O8S	N[C@@H](CCC(=O)N[C@@H](CSCCN1C(=O)C=CC1=O)C(=O)NCC(O)=O)C(O)=O		chebi:16670		cas	97908-43-5;	;kegg	C11370;	;formula	C16H22N4O8S
chebi:98260				2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzamide		InChI=1S/C22H27FN2O5S/c1-15-6-9-17(10-7-15)31(28,29)25-20-11-8-16(30-21(20)14-26)12-13-24-22(27)18-4-2-3-5-19(18)23/h2-7,9-10,16,20-21,25-26H,8,11-14H2,1H3,(H,24,27)/t16-,20-,21+/m1/s1	SBFIZHFYYISGJV-HBGVWJBISA-N	450.526	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)C3=CC=CC=C3F	C22H27FN2O5S				lincs	LSM-9639;	;formula	C22H27FN2O5S
chebi:116316				N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)-4-pyrazolyl]methyl]-2-(2-pyridinyl)ethanamine		C1=CC=C(C(=C1)C2=NN(C=C2CNCCC3=CC=CC=N3)C4=CC=C(C=C4)F)Cl	VVEYWVLTXOWUHL-UHFFFAOYSA-N	C23H20ClFN4	InChI=1S/C23H20ClFN4/c24-22-7-2-1-6-21(22)23-17(15-26-14-12-19-5-3-4-13-27-19)16-29(28-23)20-10-8-18(25)9-11-20/h1-11,13,16,26H,12,14-15H2	406.884				lincs	LSM-27770;	;formula	C23H20ClFN4
chebi:22494				aminobenzoate		aminobenzoates		chebi:22718		
chebi:107233				2-[[(4-bromo-1-ethyl-3-pyrazolyl)-oxomethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid ethyl ester		C15H18BrN3O3S	VYDWDSBKBDEKNA-UHFFFAOYSA-N	InChI=1S/C15H18BrN3O3S/c1-5-19-7-10(16)12(18-19)13(20)17-14-11(15(21)22-6-2)8(3)9(4)23-14/h7H,5-6H2,1-4H3,(H,17,20)	400.292	CCN1C=C(C(=N1)C(=O)NC2=C(C(=C(S2)C)C)C(=O)OCC)Br		chebi:48436		lincs	LSM-18587;	;formula	C15H18BrN3O3S
chebi:17040		chebi:3409	chebi:13946	chebi:23032		(carboxymethoxy)succinic acid		OC(=O)COC(CC(O)=O)C(O)=O	C6H8O7	(carboxymethoxy)succinic acid	2-(carboxymethoxy)butanedioic acid	CIOXZGOUEYHNBF-UHFFFAOYSA-N	192.12352	InChI=1S/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)	Carboxymethyloxysuccinate	(Carboxymethoxy) succinic acid		chebi:27093		cas	38945-27-6;	;kegg	C03600;	;formula	C6H8O7
chebi:40675				(3R,4S,5S,6R)-2-\{4-[(S)-hydroxy(methoxy)methyl]benzyl\}-7-[4-(hydroxymethyl)benzyl]-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol 1,1-dioxide		XLJNZONSWKENRP-VABIIVNOSA-N	664.76618	2-[4-(HYDROXY-METHOXY-METHYL)-BENZYL]-7-(4-HYDROXYMETHYL-BENZYL)-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1LAMBDA6-[1,2,7]THIADIAZEPANE-4,5-DIOL	(3R,4S,5S,6R)-2-{4-[(S)-hydroxy(methoxy)methyl]benzyl}-7-[4-(hydroxymethyl)benzyl]-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol 1,1-dioxide	[H]OC([H])([H])c1c([H])c([H])c(c([H])c1[H])C([H])([H])N1[C@]([H])(C([H])([H])Oc2c([H])c([H])c([H])c([H])c2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(N(C([H])([H])c2c([H])c([H])c(c([H])c2[H])[C@@]([H])(O[H])OC([H])([H])[H])S1(=O)=O)C([H])([H])Oc1c([H])c([H])c([H])c([H])c1[H]	C35H40N2O9S	InChI=1S/C35H40N2O9S/c1-44-35(41)28-18-16-26(17-19-28)21-37-32(24-46-30-10-6-3-7-11-30)34(40)33(39)31(23-45-29-8-4-2-5-9-29)36(47(37,42)43)20-25-12-14-27(22-38)15-13-25/h2-19,31-35,38-41H,20-24H2,1H3/t31-,32-,33+,34+,35+/m1/s1		chebi:46950		pdbechem	AHF;	;formula	C35H40N2O9S
chebi:51407				calix[4]furan		LFSWIAPTBBGRDH-UHFFFAOYSA-N	21,22,23,24-tetraoxapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa-1(20),3,5,8,10,13,15,18-octaene	C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc1o5)o4)o3)o2	C20H16O4	320.33864	InChI=1S/C20H16O4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-8H,9-12H2	21,22,23,24-tetraoxaporphyrinogen				beilstein	5767473;	;formula	C20H16O4
chebi:33413				triatomic sulfur		S3				formula	S3
chebi:65561				callophycoic acid E		C27H34Br2O3	PSYSMHVCBGMCIW-FBHGCBBZSA-N	(9S,10S,10aR)-9-bromo-10-{2-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]ethyl}-10-methyl-7,8,9,10,10a,11-hexahydrodibenzo[b,e]oxepine-2-carboxylic acid	[H][C@@]12Cc3cc(ccc3OC=C1CC[C@H](Br)[C@@]2(C)CC[C@@H]1C(=C)CC[C@H](Br)C1(C)C)C(O)=O	566.36500	InChI=1S/C27H34Br2O3/c1-16-5-9-23(28)26(2,3)20(16)11-12-27(4)21-14-19-13-17(25(30)31)6-8-22(19)32-15-18(21)7-10-24(27)29/h6,8,13,15,20-21,23-24H,1,5,7,9-12,14H2,2-4H3,(H,30,31)/t20-,21-,23+,24+,27+/m1/s1		chebi:22723	chebi:37407		chemspider	27023091;	;reaxys	11167775;	;formula	C27H34Br2O3;	;pmid	17715978
chebi:75137		chebi:75177		2,2'-dilysocardiolipin(2-)		1',3'-bis-[1-acyl-sn-glycero-3-phospho]-glycerol	O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O	DLCL(2-)	dilysocardiolipin(2-)	C11H18O15P2R2		chebi:76529		formula	C11H18O15P2R2
chebi:103403				N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)C	ULMVXXWMSACXHE-AIFLQVKLSA-N	C27H43N5O6S	InChI=1S/C27H43N5O6S/c1-19-14-32(20(2)17-33)27(34)23-13-22(29-39(35,36)26-16-31(6)18-28-26)10-11-24(23)38-21(3)9-7-8-12-37-25(19)15-30(4)5/h10-11,13,16,18-21,25,29,33H,7-9,12,14-15,17H2,1-6H3/t19-,20-,21-,25+/m0/s1	565.727		chebi:24995		lincs	LSM-14747;	;formula	C27H43N5O6S
chebi:106655				4-fluoro-N-[(4S,7S,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C27H34FN3O6	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	InChI=1S/C27H34FN3O6/c1-17-13-31(25(32)16-35-4)18(2)15-37-23-11-10-21(29-26(33)19-6-8-20(28)9-7-19)12-22(23)27(34)30(3)14-24(17)36-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,29,33)/t17-,18-,24-/m0/s1	515.575	UCVRUKRGUKDLJG-XFAGBWLFSA-N		chebi:24995		lincs	LSM-18013;	;formula	C27H34FN3O6
chebi:119408				LSM-30857		C34H40N4O5	InChI=1S/C34H40N4O5/c1-22-18-38(23(2)20-39)33(40)32-31(26-14-8-10-16-28(26)37(32)4)25-13-7-6-12-24(25)21-43-30(22)19-36(3)34(41)35-27-15-9-11-17-29(27)42-5/h6-17,22-23,30,39H,18-21H2,1-5H3,(H,35,41)/t22-,23+,30+/m1/s1	AYMJUORULYIZBX-HFZPWKHCSA-N	584.706	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=CC=C4OC)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-30857;	;formula	C34H40N4O5
chebi:77480				beta-D-mannosyl C30-phosphomycoketide		CCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C36H73O9P/c1-7-8-9-15-27(2)16-10-17-28(3)18-11-19-29(4)20-12-21-30(5)22-13-23-31(6)24-14-25-43-46(41,42)45-36-35(40)34(39)33(38)32(26-37)44-36/h27-40H,7-26H2,1-6H3,(H,41,42)/t27?,28?,29?,30?,31?,32-,33-,34+,35+,36-/m1/s1	C30 mannosyl beta-1 PM	mannosyl-1beta-phosphomycoketide C30	VRRCSSDFDKJMMB-MZDOJLRRSA-N	1-O-{hydroxy[(4,8,12,16,20-pentamethylpentacosyl)oxy]phosphoryl}-alpha-D-mannopyranose	C36H73O9P	MPM C30	C30 mannosyl MPM	680.93320	(4S,8S,12S,16S,20S-pentamethylpentacosanyl)-beta-D-mannosyl phosphate	C30 beta-D-mannosyl phosphomycoketide				pmid	23530121;	;formula	C36H73O9P
chebi:90542				4-methyl-N-[3-(morpholin-4-yl)phenyl]-3-[3-(piperidin-4-yl)-1,2-benzoxazol-6-yl]benzamide		InChI=1S/C30H32N4O3/c1-20-5-6-23(30(35)32-24-3-2-4-25(19-24)34-13-15-36-16-14-34)17-27(20)22-7-8-26-28(18-22)37-33-29(26)21-9-11-31-12-10-21/h2-8,17-19,21,31H,9-16H2,1H3,(H,32,35)	O=C(NC1=CC(=CC=C1)N2CCOCC2)C3=CC=C(C)C(=C3)C4=CC=C5C(ON=C5C6CCNCC6)=C4	UVUGBBNUQBSROH-UHFFFAOYSA-N	C30H32N4O3	4-methyl-N-[3-(morpholin-4-yl)phenyl]-3-[3-(piperidin-4-yl)-1,2-benzoxazol-6-yl]benzamide	4-methyl-N-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl-1,2-benzisoxazol-6-yl)benzamide	496.601		chebi:22702		pdbechem	19B;	;pmid	18789685;	;formula	C30H32N4O3;	;reaxys	12282858
chebi:117634				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide		594.765	C29H46N4O7S	InChI=1S/C29H46N4O7S/c1-19-16-33(20(2)18-34)29(35)25-15-24(31(6)7)12-13-26(25)39-21(3)11-9-10-14-38-27(19)17-32(8)41(36,37)28-22(4)30-40-23(28)5/h12-13,15,19-21,27,34H,9-11,14,16-18H2,1-8H3/t19-,20+,21+,27+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C	PQVSIMSGGSSCRI-ZAACQVCWSA-N		chebi:24995		lincs	LSM-29083;	;formula	C29H46N4O7S
chebi:32963		chebi:5562	chebi:13765		amidinoproclavaminic acid		MPNWPLYZGCKKFY-VDTYLAMSSA-N	Amidinoproclavaminate	amidinoproclavaminic acid	244.24790	C9H16N4O4	NC(=N)NCC[C@@H](O)[C@H](N1CCC1=O)C(O)=O	Guanidinoproclavaminate	(2S,3R)-5-carbamimidamido-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoic acid	Guanidinoproclavaminic acid	InChI=1S/C9H16N4O4/c10-9(11)12-3-1-5(14)7(8(16)17)13-4-2-6(13)15/h5,7,14H,1-4H2,(H,16,17)(H4,10,11,12)/t5-,7+/m1/s1		chebi:35681	chebi:35627	chebi:25384		beilstein	6148541;	;kegg	C06657;	;formula	244.24790	C9H16N4O4
chebi:33129				di-mu-bromidobis(dibromidoaluminium)		di-mu-bromidobis(dibromidoaluminium)	Br[Al]1(Br)[Br][Al](Br)(Br)[Br]1	dialuminium hexabromide	dialuminum hexabromide	XZDOYUMROHPIGW-UHFFFAOYSA-J	InChI=1S/2Al.6BrH/h;;6*1H/q2*+2;;;;;;/p-4	[Br2Al(mu-Br)2AlBr2]	533.38708	Al2Br6				cas	18898-34-5;	;gmelin	3312;	;formula	Al2Br6
chebi:106871				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		JMPHEZKYQLUQMM-RSOWOKRSSA-N	InChI=1S/C29H47N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h13-14,16,20-23,27,30,33H,5-12,15,17-19H2,1-4H3,(H,31,34)/t20-,21+,22-,27-/m1/s1	517.702	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CNC	C29H47N3O5		chebi:24995		lincs	LSM-18226;	;formula	C29H47N3O5
chebi:129540				1-[[(2R,3R,4S)-1-acetyl-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-3-propylurea		C23H33N3O3	CCCNC(=O)NC[C@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3	ICLDRKSGEYCSHN-BHDDXSALSA-N	InChI=1S/C23H33N3O3/c1-3-13-24-23(29)25-14-20-22(21(15-27)26(20)16(2)28)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h7,9-12,20-22,27H,3-6,8,13-15H2,1-2H3,(H2,24,25,29)/t20-,21+,22+/m0/s1	399.527				lincs	LSM-41091;	;formula	C23H33N3O3
chebi:126905				(6S,7R,8S)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		COCC(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4	C21H24N2O4	KVDPTJOHHVUPNF-DBXWQHBBSA-N	InChI=1S/C21H24N2O4/c1-27-13-20(26)22-10-17-21(18(12-24)23(17)19(25)11-22)16-8-6-15(7-9-16)5-4-14-2-3-14/h6-9,14,17-18,21,24H,2-3,10-13H2,1H3/t17-,18-,21-/m1/s1	368.427				lincs	LSM-38468;	;formula	C21H24N2O4
chebi:48294		chebi:32707	chebi:7325		N-methylserotonin		ASUSBMNYRHGZIG-UHFFFAOYSA-N	InChI=1S/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3	3-[2-(methylamino)ethyl]-1H-indol-5-ol	C11H14N2O	CNCCc1c[nH]c2ccc(O)cc12	190.24170	N-Methylserotonin				wikipedia	N-Methylserotonin;	;cas	1134-01-6;	;kegg	C06212;	;hmdb	HMDB04369;	;formula	190.24170	C11H14N2O;	;beilstein	145589;	;pmid	19649617	8747157	19049296	11201232;	;reaxys	145589
chebi:78942				alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap3Ac-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc,OCH2CH2NH2		C68H115N3O46	alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha3Ac-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc,OCH2CH2NH2	JJSHRIUFVNGCGO-WNNHSZOQSA-N	2-aminoethyl alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-3-O-acetyl-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranoside	1710.63320	C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O[C@@H]5[C@H](O)[C@@H](O)[C@H](C)O[C@H]5O[C@H]5[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](CO)O[C@@H](OCCN)[C@@H]6NC(C)=O)O[C@@H](C)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)O[C@@H](C)[C@H](O)[C@H]4OC(C)=O)[C@@H]3NC(C)=O)O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	2-aminoethyl alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-[alpha-D-glucosyl-(1->4)]-alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-3-O-acetyl-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-[alpha-D-glucosyl-(1->4)]-alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminide	2-aminoethyl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-3-O-acetyl-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranoside	InChI=1S/C68H115N3O46/c1-16-31(79)39(87)44(92)61(98-16)115-56-42(90)32(80)17(2)99-66(56)113-54-48(96)65(103-21(6)49(54)109-62-45(93)40(88)35(83)25(12-72)107-62)112-52-30(71-23(8)77)60(106-28(15-75)38(52)86)117-58-53(104-24(9)78)34(82)19(4)101-68(58)116-57-43(91)33(81)18(3)100-67(57)114-55-47(95)64(102-20(5)50(55)110-63-46(94)41(89)36(84)26(13-73)108-63)111-51-29(70-22(7)76)59(97-11-10-69)105-27(14-74)37(51)85/h16-21,25-68,72-75,79-96H,10-15,69H2,1-9H3,(H,70,76)(H,71,77)/t16-,17-,18-,19-,20-,21-,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-,35+,36+,37+,38+,39+,40-,41-,42+,43+,44+,45+,46+,47+,48+,49-,50-,51+,52+,53+,54-,55-,56+,57+,58+,59+,60-,61-,62+,63+,64-,65-,66-,67-,68-/m0/s1				pmid	24836582;	;formula	C68H115N3O46
chebi:51481				ethynyllithium		AGUDKYVAXRDJLV-UHFFFAOYSA-N	ethynyllithium	lithium acetylenide	31.97034	[Li]C#C	C2HLi	lithium hydrogenacetylide	InChI=1S/C2H.Li/c1-2;/h1H;		chebi:51464		cas	1111-64-4;	;beilstein	969178;	;gmelin	141244;	;reaxys	969178;	;formula	C2HLi
chebi:70739				all-trans-polyprenol phosphate		polyprenyl phosphate	polyprenol phosphate	H3O4P(C6H8)n	all-trans-polyprenyl phosphate		chebi:16460		pmid	391591	23060001;	;formula	H3O4P(C6H8)n
chebi:27831		chebi:26608	chebi:9051		scillaren A		Transvaalin	Glucoproscillaridin A	InChI=1S/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17-,20-,21+,22-,23+,24+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35+,36-/m0/s1	Scillarenin 3-O-glucosylrhamnoside	C36H52O13	3beta-(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyloxy)-14-hydroxybufa-4,20,22-trienolide	NXJOCELNFPGKIV-ARHXXGKOSA-N	[H][C@@]1(CC[C@]2(O)[C@]3([H])CCC4=C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)c1ccc(=O)oc1	Scillaren A	692.79028				cas	124-99-2;	;kegg	C08879;	;knapsack	C00003636;	;formula	C36H52O13
chebi:2555				aldicarb		2-methyl-N-[(methylcarbamoyl)oxy]-2-(methylsulfanyl)propan-1-imine	2-Methyl-2-(methylthio)propionaldehyde O-(methylcarbamoyl)oxime	C7H14N2O2S	[H]C(=NOC(=O)NC)C(C)(C)SC	2-Methyl-2-methylthio-propionaldehyd-O-(N-methyl-carbamoyl)-oxim	InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)	QGLZXHRNAYXIBU-UHFFFAOYSA-N	2-Methyl-2-(methylthio)propanal, O-((methylamino)carbonyl)oxime	190.26300	Aldicarb	aldicarbe		chebi:23003		beilstein	2046931;	;lincs	LSM-20978;	;kegg	C11015;	;formula	C7H14N2O2S;	;cas	116-06-3;	;patent	US3217037
chebi:34422				biphenyl-4-ol		para-phenylphenol	InChI=1S/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H	p-biphenylol	YXVFYQXJAXKLAK-UHFFFAOYSA-N	4-Phenylphenol	p-hydroxybiphenyl	4-Hydroxybiphenyl	p-hydroxydiphenyl	[1,1'-biphenyl]-4-ol	4-diphenylol	4-biphenylol	p-phenylphenol	170.208	para-hydroxydiphenyl	C12H10O	C1=C(C=CC(C2=CC=CC=C2)=C1)O	4-hydroxydiphenyl				cas	92-69-3;	;kegg	C14224;	;reaxys	1907452;	;formula	C12H10O;	;pmid	24519828	23491025
chebi:87789				beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(3-)		[C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@H](O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])O)[H])C(=O)[O-])CO)O)[H])(C([O-])=O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]5O)O)CO)CO)O[C@H]6[C@@H]([C@H]([C@@H](O)[C@H](O6)CO)O[C@H]7[C@@H]([C@@H](O)[C@H]([C@H](O7)CO)O)O)NC(C)=O	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	GT1c(3-)	C78H127N5O47R		chebi:88058	chebi:79346		formula	C78H127N5O47R
chebi:93209				1-[2-(2,3-dichlorophenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one		InChI=1S/C17H20Cl2N4OS/c1-2-7-22-9-12-15(20-10-22)23(17(25)21-16(12)24)8-6-11-4-3-5-13(18)14(11)19/h3-5,20H,2,6-10H2,1H3,(H,21,24,25)	C17H20Cl2N4OS	DXDDWXHNWRDUCF-UHFFFAOYSA-N	399.340	CCCN1CC2=C(NC1)N(C(=S)NC2=O)CCC3=C(C(=CC=C3)Cl)Cl		chebi:23697		lincs	LSM-3541;	;formula	C17H20Cl2N4OS
chebi:33529		chebi:24767	chebi:33528		idonate		C5H11O7	idonates		chebi:33867		formula	C5H11O7
chebi:18934				hexane-2,5-diyl bis(methanesulfonate)		CB2348	1,4-dimethanesulfonoxy-1:4-dimethylbutane		chebi:25223		
chebi:125207				N-(2-hydroxyphenyl)-8-oxo-8-[(2-oxo-1-naphthalenylidene)methylhydrazo]octanamide		InChI=1S/C25H27N3O4/c29-22-16-15-18-9-5-6-10-19(18)20(22)17-26-28-25(32)14-4-2-1-3-13-24(31)27-21-11-7-8-12-23(21)30/h5-12,15-17,26,30H,1-4,13-14H2,(H,27,31)(H,28,32)	C25H27N3O4	SFIANJCEQAEHJI-UHFFFAOYSA-N	433.501	C1=CC=C2C(=C1)C=CC(=O)C2=CNNC(=O)CCCCCCC(=O)NC3=CC=CC=C3O				lincs	LSM-36674;	;formula	C25H27N3O4
chebi:127511				1-[(3aR,4R,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-(2-pyridinyl)ethanone		C25H24FN3O2	417.476	InChI=1S/C25H24FN3O2/c26-18-5-3-4-16(12-18)17-7-8-22-21(13-17)25-20(23(15-30)28-22)9-11-29(25)24(31)14-19-6-1-2-10-27-19/h1-8,10,12-13,20,23,25,28,30H,9,11,14-15H2/t20-,23+,25-/m1/s1	GZOHHZSSNRGAHO-JHMXWDHMSA-N	C1CN([C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC(=CC=C4)F)CO)C(=O)CC5=CC=CC=N5				lincs	LSM-39069;	;formula	C25H24FN3O2
chebi:115970				N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		InChI=1S/C26H35N3O4/c1-18-15-28(3)19(2)17-33-23-12-11-21(27-25(30)13-20-9-7-6-8-10-20)14-22(23)26(31)29(4)16-24(18)32-5/h6-12,14,18-19,24H,13,15-17H2,1-5H3,(H,27,30)/t18-,19-,24+/m0/s1	C26H35N3O4	453.575	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C	NQRVDZOPZOORAV-AXHZCLLHSA-N		chebi:24995		lincs	LSM-27426;	;formula	C26H35N3O4
chebi:15748		chebi:21013	chebi:12975		D-glucuronate		193.13146	D-glucuronate	Glucuronate	C6H9O7	D-Glucuronate		chebi:24297		kegg	C00191;	;formula	C6H9O7
chebi:69856				Cosmosporaside B		3-O-[(2E)-4-Acetoxy-3,7,11-trimethyl-6-oxo-2,10-dodecadien-1-yl]-D-mannitol	460.55830	InChI=1S/C23H40O9/c1-14(2)7-6-8-15(3)18(27)11-21(32-17(5)26)16(4)9-10-31-23(20(29)13-25)22(30)19(28)12-24/h7,9,15,19-25,28-30H,6,8,10-13H2,1-5H3/b16-9+/t15?,19-,20-,21?,22-,23-/m1/s1	CC(CCC=C(C)C)C(=O)CC(OC(C)=O)C(\\C)=C\\CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO	C23H40O9	SNXUZSSJIJDDDP-CQOVOOQLSA-N				pmid	21682264;	;formula	C23H40O9
chebi:63524				5-hydroxyectoinate		beta-hydroxyectoine(1-)	(4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylate	InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/p-1/t4-,5-/m0/s1	5-hydroxyectoine(1-)	CC1=N[C@@H]([C@@H](O)CN1)C([O-])=O	5-hydroxyectoine anion	157.14730	beta-hydroxyectoinate	C6H9N2O3	KIIBBJKLKFTNQO-WHFBIAKZSA-M		chebi:35757		formula	C6H9N2O3
chebi:86040				3-hydroxyoctanoyl-CoA(4-)		905.70000	ATVGTMKWKDUCMS-UGRYODIPSA-J	3-hydroxyoctanoyl-coenzyme A(4-)	3-hydroxyoctanoyl-CoA	InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17?,18-,22-,23-,24+,28-/m1/s1	3-hydroxycapryloyl-CoA(4-)	3-hydroxycapryloyl-coenzyme A(4-)	C29H46N7O18P3S	CCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:90546	chebi:65102		formula	C29H46N7O18P3S
chebi:58353				quercetin-7-olate 3,4'-bissulfate(3-)		quercetin 3,4'-bissulfate trianion	quercetin-7-olate 3,4'-bissulfate	InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3	459.33800	MUUFJLJGMRBUTO-UHFFFAOYSA-K	C15H7O13S2	quercetin 3,4'-bissulfate	Oc1cc(ccc1OS([O-])(=O)=O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O	2-hydroxy-4-[5-hydroxy-7-oxido-4-oxo-3-(sulfonatooxy)-4H-chromen-2-yl]phenyl sulfate		chebi:58958		formula	C15H7O13S2
chebi:51265				1,2,4-triazolidine		C2H7N3	WNBQDDAKLKODPH-UHFFFAOYSA-N	InChI=1S/C2H7N3/c1-3-2-5-4-1/h3-5H,1-2H2	C1NCNN1	tetrahydro-1,2,4-triazole	1,2,4-triazolidine	73.09720		chebi:51263		patent	US2003195201	US2003212054	US2003191115;	;reaxys	14158208;	;formula	C2H7N3
chebi:126860				[(1S)-1-(hydroxymethyl)-7-methoxy-2-methylsulfonyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-(3-pyridinyl)methanone		LSJSAHPGTKBBIY-GOSISDBHSA-N	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)C(=O)C5=CN=CC=C5)S(=O)(=O)C)CO	456.517	InChI=1S/C22H24N4O5S/c1-31-15-5-6-16-17(8-15)24-20-18(10-27)26(32(2,29)30)13-22(19(16)20)11-25(12-22)21(28)14-4-3-7-23-9-14/h3-9,18,24,27H,10-13H2,1-2H3/t18-/m1/s1	C22H24N4O5S				lincs	LSM-38423;	;formula	C22H24N4O5S
chebi:69887				Velatumolide, (rel)-		rel-(3R,3aR,4S,7aR)-3a,4-Dimethyl-3-(4-methyl-2-oxo-2,5-dihydro-3-furanyl)hexahydro-2-benzofuran-1(3H)-one	264.31690	LMDDBANVFKFESY-PCVQNBPASA-N	C15H20O4	InChI=1S/C15H20O4/c1-8-7-18-14(17)11(8)12-15(3)9(2)5-4-6-10(15)13(16)19-12/h9-10,12H,4-7H2,1-3H3/t9-,10-,12-,15+/m0/s1	[H][C@@]12CCC[C@H](C)[C@@]1(C)[C@@H](OC2=O)C1=C(C)COC1=O		chebi:37581		pmid	21661732;	;formula	C15H20O4
chebi:79569				(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone		InChI=1S/C19H18O3/c1-2-3-7-17-18(15-6-4-5-8-16(15)22-17)19(21)13-9-11-14(20)12-10-13/h4-6,8-12,20H,2-3,7H2,1H3	294.34440	2-Butyl-3-(4-hydroxybenzoyl)benzofuran	ZHGKQUXXASLVQQ-UHFFFAOYSA-N	CCCCc1oc2ccccc2c1C(=O)c1ccc(O)cc1	C19H18O3				cas	52490-15-0;	;lincs	LSM-36669;	;kegg	C15049;	;formula	C19H18O3
chebi:123485				N-[(2S,3S,6R)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-pyridinecarboxamide		389.489	C1CCC(CC1)CNC(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=CC=NC=C3	BHIMCRWNSGTPOE-CEXWTWQISA-N	C21H31N3O4	InChI=1S/C21H31N3O4/c25-14-19-18(24-21(27)16-8-10-22-11-9-16)7-6-17(28-19)12-20(26)23-13-15-4-2-1-3-5-15/h8-11,15,17-19,25H,1-7,12-14H2,(H,23,26)(H,24,27)/t17-,18+,19-/m1/s1				lincs	LSM-34927;	;formula	C21H31N3O4
chebi:111705				1-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	InChI=1S/C30H35FN4O6S/c1-20-17-35(21(2)19-36)29(37)16-22-15-25(33-30(38)32-24-7-5-4-6-8-24)11-14-27(22)41-28(20)18-34(3)42(39,40)26-12-9-23(31)10-13-26/h4-15,20-21,28,36H,16-19H2,1-3H3,(H2,32,33,38)/t20-,21-,28-/m1/s1	C30H35FN4O6S	598.688	WWNAWZZZIRHUSD-UMQWNRPGSA-N		chebi:35358		lincs	LSM-23119;	;formula	C30H35FN4O6S
chebi:81303				Sodium folinate		C20H22N7NaO7	UDDUKFYJPZYIPC-ZEDZUCNESA-M	495.42110	[Na+].Nc1nc(=O)c2N(C=O)C(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C([O-])=O)CNc2[nH]1	InChI=1S/C20H23N7O7.Na/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+1/p-1/t12?,13-;/m0./s1				cas	42476-21-1;	;kegg	C17731;	;formula	C20H22N7NaO7
chebi:87160				3,4-dimethylindole-2-carboxylate		C11H10NO2	AYWHJTCRGGXKSW-UHFFFAOYSA-M	3,4-dimethyl-2-indolate	188.20310	Cc1c([nH]c2cccc(C)c12)C([O-])=O	3,4-dimethyl-1H-indole-2-carboxylate	InChI=1S/C11H11NO2/c1-6-4-3-5-8-9(6)7(2)10(12-8)11(13)14/h3-5,12H,1-2H3,(H,13,14)/p-1		chebi:35757		pmid	20473441	21107653	19678698;	;formula	C11H10NO2
chebi:84015				(1R,2R)-diclocymet		YEJGPFZQLRMXOI-BXKDBHETSA-N	(2R)-2-cyano-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide	InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)/t9-,12-/m1/s1	C15H18Cl2N2O	C[C@@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccc(Cl)cc1Cl	313.22200		chebi:84013		reaxys	8422724;	;formula	C15H18Cl2N2O
chebi:85627				picarbutrazox		Cn1nnnc1\\C(=N/OCc1cccc(NC(=O)OC(C)(C)C)n1)c1ccccc1	C20H23N7O3	409.44170	tert-butyl {6-[({(Z)-[(1-methyl-1H-tetrazol-5-yl)(phenyl)methylene]amino}oxy)methyl]pyridin-2-yl}carbamate	InChI=1S/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12H,13H2,1-4H3,(H,21,22,28)/b24-17-	URHWNXDZOULUHC-ULJHMMPZSA-N	1,1-dimethylethyl N-[6-[[[(Z)-[(1-methyl-1H-tetrazol-5-yl)phenylmethylene]amino]oxy]methyl]-2-pyridinyl]carbamate	tert-butyl (6-{[(Z)-(1-methyl-1H-5-tetrazolyl)(phenyl)methylene]aminooxymethyl}-2-pyridyl)carbamate		chebi:23003	chebi:36816	chebi:87061		cas	500207-04-5;	;pesticides	picarbutrazox;	;reaxys	11888660;	;formula	C20H23N7O3;	;patent	EP2687088
chebi:71849				phosphatidylethanolamine O-36:3 zwitterion		phosphatidylethanolamine(O-36:3)	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	728.0343	PE O-36:3	C41H78NO7P	PE(O-36:3)		chebi:68488		formula	C41H78NO7P
chebi:108150				5-bromo-N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]-3-pyridinecarboxamide		MGBRLXRWGJGUPU-UHFFFAOYSA-N	430.219	C17H15BrF3N3O2	C1COCCN1C2=C(C=C(C=C2)C(F)(F)F)NC(=O)C3=CC(=CN=C3)Br	InChI=1S/C17H15BrF3N3O2/c18-13-7-11(9-22-10-13)16(25)23-14-8-12(17(19,20)21)1-2-15(14)24-3-5-26-6-4-24/h1-2,7-10H,3-6H2,(H,23,25)				lincs	LSM-19527;	;formula	C17H15BrF3N3O2
chebi:123223				1-cyclohexyl-5-(2-phenoxyethylthio)tetrazole		C15H20N4OS	C1CCC(CC1)N2C(=NN=N2)SCCOC3=CC=CC=C3	OBEVICZVSRHMBU-UHFFFAOYSA-N	304.412	InChI=1S/C15H20N4OS/c1-3-7-13(8-4-1)19-15(16-17-18-19)21-12-11-20-14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2		chebi:35618		lincs	LSM-34665;	;formula	C15H20N4OS
chebi:48600				arsenate(1-)		O[As](O)([O-])=O	AsH2O4	dihydroxidodioxidoarsenate(1-)	InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-1	DJHGAFSJWGLOIV-UHFFFAOYSA-M	dihydrogen arsenate	H2AsO4(-)	140.93510	[AsO2(OH)2](-)		chebi:22629		gmelin	2293;	;formula	AsH2O4
chebi:10444				beta-Sinensal		218.335	C15H22O	C\\C(CC\\C=C(/C)C=O)=C/CCC(=C)C=C	NOPLRNXKHZRXHT-YFVJMOTDSA-N	InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11+	beta-Sinensal				cas	60066-88-8;	;kegg	C09730;	;knapsack	C00003189;	;formula	C15H22O
chebi:33806				deuterium hydrogen oxide		semiheavy water	((2)H1)water	halbschweres Wasser	19.02144	InChI=1S/H2O/h1H2/i/hD	deuterium hydrogen oxide	DHO	HDO	H(2)HO	[ODH]	[H]O[2H]	water-d1	XLYOFNOQVPJJNP-DYCDLGHISA-N		chebi:15377		cas	14940-63-7;	;gmelin	115;	;formula	DHO;	;molbase	1649
chebi:19868		chebi:1323		3',4'-dihydroxyacetophenone		C8H8O3	4-Acetylpyrocatechol	3,4-Dihydroxyacetophenone	InChI=1S/C8H8O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3	152.14730	1-(3,4-dihydroxyphenyl)ethan-1-one	UCQUAMAQHHEXGD-UHFFFAOYSA-N	CC(=O)c1ccc(O)c(O)c1		chebi:23776		cas	1197-09-7;	;kegg	C10675;	;reaxys	1907969;	;formula	C8H8O3
chebi:76012				poly[d(GGA)]		H2O.(C30H36N15O17P3)n		chebi:75980		pmid	7509814;	;formula	H2O.(C30H36N15O17P3)n
chebi:28542		chebi:19558	chebi:1081		2-deoxy-D-ribofuranose 1-phosphate		InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5?/m0/s1	C5H11O7P	2-deoxy-1-O-phosphono-D-ribofuranose	2-deoxy-1-O-phosphono-D-erythro-pentofuranose	2-deoxy-D-erythro-pentofuranose 1-(dihydrogen phosphate)	OC[C@H]1OC(C[C@@H]1O)OP(O)(O)=O	2-Deoxy-D-ribose 1-phosphate	KBDKAJNTYKVSEK-PYHARJCCSA-N	214.11040				beilstein	1285902;	;kegg	C00672;	;hmdb	HMDB01351;	;ecmdb	ECMDB01351;	;formula	C5H11O7P;	;cas	17210-42-3;	;reaxys	1285902;	;ymdb	YMDB00663;	;pmid	11103787
chebi:3559				cerivastatin sodium		C26H33FNNaO5	InChI=1S/C26H34FNO5.Na/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4;/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32);/q;+1/p-1/b11-10+;/t19-,20-;/m1./s1	sodium (3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate	(+)-sodium (3R,5S,6E)-7-(4-(p-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl)-3,5-dihydroxy-6-heptenoate	[Na+].COCc1c(nc(C(C)C)c(\\C=C\\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C	481.53210	GPUADMRJQVPIAS-QCVDVZFFSA-M				beilstein	8466341;	;kegg	D00889;	;formula	C26H33FNNaO5;	;drugbank	DB00439;	;cas	143201-11-0;	;patent	US5177080
chebi:106015				2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thio]-N-(2-furanylmethyl)acetamide		399.533	NUKIUZWHVLPGCZ-UHFFFAOYSA-N	InChI=1S/C20H21N3O2S2/c24-16(21-10-13-4-3-9-25-13)11-26-19-17-14-5-1-2-6-15(14)27-20(17)23-18(22-19)12-7-8-12/h3-4,9,12H,1-2,5-8,10-11H2,(H,21,24)	C20H21N3O2S2	C1CCC2=C(C1)C3=C(S2)N=C(N=C3SCC(=O)NCC4=CC=CO4)C5CC5				lincs	LSM-17376;	;formula	C20H21N3O2S2
chebi:126109				1-[(2R,3R)-6-[1,3-benzodioxol-5-yl(oxo)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone		CCC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=CC=C5)CO	408.448	InChI=1S/C23H24N2O5/c1-2-20(27)25-17(11-26)21(15-6-4-3-5-7-15)23(25)12-24(13-23)22(28)16-8-9-18-19(10-16)30-14-29-18/h3-10,17,21,26H,2,11-14H2,1H3/t17-,21+/m0/s1	C23H24N2O5	YZMFRQRKQKYJAB-LAUBAEHRSA-N				lincs	LSM-37676;	;formula	C23H24N2O5
chebi:92402				N-[4-[[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]thio]phenyl]cyclopropanecarboxamide		400.887	ULVNROIYQBQKBP-UHFFFAOYSA-N	CC1=CC(=NN1)NC2=CC(=NC(=N2)SC3=CC=C(C=C3)NC(=O)C4CC4)Cl	InChI=1S/C18H17ClN6OS/c1-10-8-16(25-24-10)22-15-9-14(19)21-18(23-15)27-13-6-4-12(5-7-13)20-17(26)11-2-3-11/h4-9,11H,2-3H2,1H3,(H,20,26)(H2,21,22,23,24,25)	C18H17ClN6OS		chebi:35683		lincs	LSM-2500;	;formula	C18H17ClN6OS
chebi:62801				ethyl		C2H5	[H][C]([H])C([H])([H])[H]	InChI=1S/C2H5/c1-2/h1H2,2H3	QUPDWYMUPZLYJZ-UHFFFAOYSA-N	ethyl radical	Et(.)	CH3CH2(.)	(CH3CH2)(.)	ethane radical	29.06110				cas	2025-56-1;	;reaxys	1696838;	;formula	C2H5;	;pmid	21548615	21395223
chebi:84489				1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-heptadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphoethanolamine zwitterion	1-heptadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine	754.02850	1-heptadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphoethanolamine zwitterion	PE(17:0/20:4(5Z,8Z,11Z,14Z))	InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,40H,3-10,12,14-16,18,20,22,24-26,28,30-39,43H2,1-2H3,(H,46,47)/b13-11-,19-17-,23-21-,29-27-/t40-/m1/s1	PWFGSGJBCRORHV-DVHMRFIGSA-N	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	2-azaniumylethyl (2R)-3-(heptadecanoyloxy)-2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy}propyl phosphate	C42H76NO8P		chebi:64612		pmid	25580854;	;formula	C42H76NO8P
chebi:92945				1-(2,4-difluorophenyl)-5-[[[methylamino(sulfanylidene)methyl]hydrazinylidene]methyl]-4-pyrazolecarboxylic acid methyl ester		353.349	CNC(=S)NN=CC1=C(C=NN1C2=C(C=C(C=C2)F)F)C(=O)OC	C14H13F2N5O2S	InChI=1S/C14H13F2N5O2S/c1-17-14(24)20-18-7-12-9(13(22)23-2)6-19-21(12)11-4-3-8(15)5-10(11)16/h3-7H,1-2H3,(H2,17,20,24)	CZWSVMYPLKKOOE-UHFFFAOYSA-N				lincs	LSM-3199;	;formula	C14H13F2N5O2S
chebi:85519				O-hydroxyhexanoyl-L-carnitine		C13H25NO5	C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O	O-hydroxyhexanoyl-(R)-carnitines	O-hydroxyhexanoyl-L-carnitines	275.3413	O-hydroxyhexanoyl-(R)-carnitine		chebi:75659		formula	C13H25NO5
chebi:106631				(4R,7S,8S)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		448.557	InChI=1S/C23H36N4O5/c1-7-10-24-23(30)27-12-15(2)21(31-6)13-26(5)22(29)19-11-18(25-17(4)28)8-9-20(19)32-14-16(27)3/h8-9,11,15-16,21H,7,10,12-14H2,1-6H3,(H,24,30)(H,25,28)/t15-,16+,21+/m0/s1	ISTJSGUPMUQIIL-GCKMJXCFSA-N	C23H36N4O5	CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C)OC[C@H]1C)C)OC)C		chebi:24995		lincs	LSM-17989;	;formula	C23H36N4O5
chebi:130848				(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-8-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C28H39N3O4/c1-19-7-5-6-8-24(19)23-13-25-27(29-14-23)35-26(17-30(4)16-22-9-11-34-12-10-22)20(2)15-31(28(25)33)21(3)18-32/h5-8,13-14,20-22,26,32H,9-12,15-18H2,1-4H3/t20-,21-,26+/m1/s1	FYFMBGLCGCZKSP-YPCDYVTLSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3C)O[C@H]1CN(C)CC4CCOCC4)[C@H](C)CO	C28H39N3O4	481.628				lincs	LSM-42397;	;formula	C28H39N3O4
chebi:68492				dTDP-4-amino-4,6-dideoxy-alpha-D-galactose(1-)		dTDP-4-amino-4,6-dideoxy-alpha-D-galactose	546.33690	C16H26N3O14P2	dTDP-alpha-D-fucosamine	thymidine 5'-[3-(4-azaniumyl-4,6-dideoxy-alpha-D-galactopyranosyl) diphosphate]	UIVJXHWSIFBBCY-FQLHZTMTSA-M	InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1[NH3+]		chebi:57596		metacyc	TDP-D-FUCOSAMINE;	;formula	C16H26N3O14P2;	;pmid	17905981
chebi:92624				2-[2-[[[4-(2-chlorophenyl)-2-thiazolyl]amino]-oxomethyl]-1-indolyl]acetic acid		ILNRQFBVVQUOLP-UHFFFAOYSA-N	411.863	C20H14ClN3O3S	InChI=1S/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)	C1=CC=C2C(=C1)C=C(N2CC(=O)O)C(=O)NC3=NC(=CS3)C4=CC=CC=C4Cl		chebi:46867		lincs	LSM-2780;	;formula	C20H14ClN3O3S
chebi:131204				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(1-cyclopentenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		InChI=1S/C28H37N3O4S/c1-28(2,3)36(34)31-18-22-17-23(27(33)29-13-15-35-4)30-26(25(22)24(31)12-14-32)21-11-7-10-20(16-21)19-8-5-6-9-19/h7-8,10-11,16-17,24,32H,5-6,9,12-15,18H2,1-4H3,(H,29,33)/t24-,36-/m0/s1	RKRNHXQJFJMDQI-TVYQXRCNSA-N	C28H37N3O4S	511.678	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC(=CC=C3)C4=CCCC4)C(=O)NCCOC				lincs	LSM-12295;	;formula	C28H37N3O4S
chebi:96267				(2R)-2-[(4S,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		541.457	C23H29BrN2O6S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	WSJCKGXDVCNJDF-WJONJSRFSA-N	InChI=1S/C23H29BrN2O6S/c1-15-10-26(16(2)13-27)33(28,29)23-7-5-18(24)9-21(23)32-22(15)12-25(3)11-17-4-6-19-20(8-17)31-14-30-19/h4-9,15-16,22,27H,10-14H2,1-3H3/t15-,16+,22+/m0/s1				lincs	LSM-7646;	;formula	C23H29BrN2O6S
chebi:84844				1,2-di-[(9E)-octadecenoyl]-sn-glycero-3-phosphoethanolamine		744.03370	MWRBNPKJOOWZPW-GPADLTIESA-N	InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17+,20-18+/t39-/m1/s1	C41H78NO8P	(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9E)-octadec-9-enoyloxy]propyl (9E)-octadec-9-enoate	CCCCCCCC\\C=C\\CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C\\CCCCCCCC	PE(18:1(9E)/18:1(9E))	PE(18:1/18:1)		chebi:64674		formula	C41H78NO8P;	;lipid_maps_instance	LMGP02010039
chebi:5540				Gratiogenin		Gratiogenin	CC(C)(O)[C@@H]1CC[C@](C)(O1)C1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	DJFUSGZOFOKWFY-HVNJZMCDSA-N	C30H48O4	472.701	InChI=1S/C30H48O4/c1-25(2)18-9-11-21-27(5)15-13-20(29(7)16-14-24(34-29)26(3,4)33)28(27,6)17-23(32)30(21,8)19(18)10-12-22(25)31/h9,19-22,24,31,33H,10-17H2,1-8H3/t19-,20+,21+,22+,24+,27+,28-,29+,30+/m1/s1				cas	7067-16-5;	;kegg	C08808;	;formula	C30H48O4
chebi:37426				aldarolactone		aldarolactones		chebi:33720	chebi:37421		formula	
chebi:127746				N'-(2-aminophenyl)-N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		C38H49N5O7	InChI=1S/C38H49N5O7/c1-25-20-43(26(2)23-44)38(47)19-28-18-29(40-36(45)11-5-4-6-12-37(46)41-31-10-8-7-9-30(31)39)14-16-32(28)50-35(25)22-42(3)21-27-13-15-33-34(17-27)49-24-48-33/h7-10,13-18,25-26,35,44H,4-6,11-12,19-24,39H2,1-3H3,(H,40,45)(H,41,46)/t25-,26+,35+/m0/s1	687.826	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	ISSFQUZIRZXYME-XLCATFGMSA-N				lincs	LSM-39303;	;formula	C38H49N5O7
chebi:32826		chebi:29378	chebi:31452		D-allothreonine		(2R,3R)-2-amino-3-hydroxybutanoic acid	C4H9NO3	AYFVYJQAPQTCCC-PWNYCUMCSA-N	(R)-allothreonine	119.11920	InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1	C[C@@H](O)[C@@H](N)C(O)=O	D-allo-Threonine	(2R,3R)-allothreonine	D-allothreonine	D-Allothreonine		chebi:38262		cas	24830-94-2;	;pdbechem	2TL;	;kegg	C12317;	;formula	C4H9NO3	119.11920;	;beilstein	1721644;	;reaxys	1721644;	;pmid	7410203	21190106	13717442;	;metacyc	CPD-10303
chebi:121141				4-hydroxy-1,7,7-trimethyl-3-(2,4,6-trimethylphenyl)-6,8-dihydroquinoline-2,5-dione		339.429	C21H25NO3	CC1=CC(=C(C(=C1)C)C2=C(C3=C(CC(CC3=O)(C)C)N(C2=O)C)O)C	FNNIBDQTBWLLEO-UHFFFAOYSA-N	InChI=1S/C21H25NO3/c1-11-7-12(2)16(13(3)8-11)18-19(24)17-14(22(6)20(18)25)9-21(4,5)10-15(17)23/h7-8,24H,9-10H2,1-6H3				lincs	LSM-32584;	;formula	C21H25NO3
chebi:73895				Gly-D-Ser		glycyl-D-serine	C5H10N2O4	162.14390	BCCRXDTUTZHDEU-GSVOUGTGSA-N	InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m1/s1	Gs	NCC(=O)N[C@H](CO)C(O)=O		chebi:46761		reaxys	6501780;	;formula	C5H10N2O4
chebi:51359				alpha,beta-aziridine aldehyde		alpha,beta-aziridine aldehydes	alpha,beta-aziridinoaldehydes		chebi:51358		formula	
chebi:28891		chebi:23678	chebi:4497		oxanthrene		phenodioxin	dibenzo[1,4]dioxine	C12H8O2	184.19072	diphenylene dioxide	O1c2ccccc2Oc2ccccc12	dibenzo-p-dioxin	Dibenzo-p-dioxin	dibenzo[b,e][1,4]dioxin	NFBOHOGPQUYFRF-UHFFFAOYSA-N	dibenzo[b,e][1,4]dioxine	oxanthrene	InChI=1S/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H	dibenzo[1,4]dioxin	dibenzodioxin				cas	262-12-4;	;kegg	C07732;	;formula	C12H8O2;	;gmelin	280302;	;um-bbd_compid	c0426;	;beilstein	143227
chebi:52432				(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA		InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1	1198.15400	C48H78N7O20P3S	[H][C@@](C)(CC\\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	QVDPWQVOSKJUES-JMOYVIBVSA-N		chebi:27505		formula	C48H78N7O20P3S
chebi:117604				N-[(3R,9S,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		IDICBOGPMQOFGC-VUKRRIEASA-N	C35H44N4O6	InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26-,32-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4	616.748		chebi:24995		lincs	LSM-29053;	;formula	C35H44N4O6
chebi:80720				Bisabolol oxide B		InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-15)14(2,3)16/h5,12-13,16H,6-10H2,1-4H3	RKBAYVATPNYHLW-UHFFFAOYSA-N	238.36570	CC1=CCC(CC1)C1(C)CCC(O1)C(C)(C)O	C15H26O2				cas	55399-12-7;	;kegg	C16774;	;formula	C15H26O2
chebi:124691				1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		JDCHXCNXENSYDX-SYZUXVNWSA-N	InChI=1S/C32H41N5O5/c1-20(2)33-32(41)36(5)18-29-21(3)17-37(22(4)19-38)30(39)16-24-15-25(13-14-28(24)42-29)34-31(40)35-27-12-8-10-23-9-6-7-11-26(23)27/h6-15,20-22,29,38H,16-19H2,1-5H3,(H,33,41)(H2,34,35,40)/t21-,22-,29-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	C32H41N5O5	575.700				lincs	LSM-36133;	;formula	C32H41N5O5
chebi:93153				4-[[(4-ethylphenyl)sulfonylamino]methyl]-N-[2-[(phenylmethyl)-propan-2-ylamino]ethyl]benzamide		493.663	CCC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=C(C=C2)C(=O)NCCN(CC3=CC=CC=C3)C(C)C	C28H35N3O3S	HTGXHXMUOZRDNL-UHFFFAOYSA-N	InChI=1S/C28H35N3O3S/c1-4-23-12-16-27(17-13-23)35(33,34)30-20-24-10-14-26(15-11-24)28(32)29-18-19-31(22(2)3)21-25-8-6-5-7-9-25/h5-17,22,30H,4,18-21H2,1-3H3,(H,29,32)		chebi:35358		lincs	LSM-3468;	;formula	C28H35N3O3S
chebi:32253				transfluthrin		InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1	371.15359	C15H12Cl2F4O2	Transfluthrin	(2,3,5,6-Tetrafluorophenyl)methyl(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate	2,3,5,6-tetrafluorobenzyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate	CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F	DDVNRFNDOPPVQJ-HQJQHLMTSA-N		chebi:33308		beilstein	8349003;	;kegg	C13410	D01932;	;formula	C15H12Cl2F4O2;	;cas	118712-89-3;	;patent	WO2011030122	WO2010075965;	;reaxys	8349003;	;pmid	21736273	21377505	20410569	10414789	16552726
chebi:63595				5-\{N-[4-(4-cyanostyryl)phenyl]-N-methylamino\}pentanoic acid		334.41160	InChI=1S/C21H22N2O2/c1-23(15-3-2-4-21(24)25)20-13-11-18(12-14-20)6-5-17-7-9-19(16-22)10-8-17/h5-14H,2-4,15H2,1H3,(H,24,25)/b6-5+	C21H22N2O2	5-[{4-[(E)-2-(4-cyanophenyl)ethenyl]phenyl}(methyl)amino]pentanoic acid	ZJVNDTIARCDQHR-AATRIKPKSA-N	CN(CCCCC(O)=O)c1ccc(cc1)\\C=C\\c1ccc(cc1)C#N		chebi:18379	chebi:25384		reaxys	10700840;	;formula	C21H22N2O2;	;pmid	17089439
chebi:85460				O-octadecenoyl-L-carnitine		O-octadecenoyl-(R)-carnitines	425.64498	C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O	O-octadecenoyl-(R)-carnitine	O-octadecenoyl-L-carnitines	C25H47NO4		chebi:75659		formula	C25H47NO4
chebi:104339				N-[(5R,6R,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3F	485.549	C26H32FN3O5	InChI=1S/C26H32FN3O5/c1-16-13-30(26(33)20-8-6-7-9-22(20)27)17(2)15-35-23-12-19(28-18(3)31)10-11-21(23)25(32)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,31)/t16-,17-,24+/m1/s1	JPQILOCSRFKHEV-OJLQRUNKSA-N		chebi:24995		lincs	LSM-15704;	;formula	C26H32FN3O5
chebi:86270				3-nitro-D-tyrosine		3-nitro-D-tyrosine	(2R)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid	InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m1/s1	226.18610	C9H10N2O5	FBTSQILOGYXGMD-ZCFIWIBFSA-N	N[C@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O		chebi:86269	chebi:16733		reaxys	9130221;	;formula	C9H10N2O5
chebi:91644				2-[(4,6-dimethyl-3-isoxazolo[5,4-b]pyridinyl)oxy]-1-[3-methyl-4-(3-methylphenyl)-1-piperazinyl]ethanone		C22H26N4O3	BKCAQRNMUSHHJI-UHFFFAOYSA-N	InChI=1S/C22H26N4O3/c1-14-6-5-7-18(10-14)26-9-8-25(12-17(26)4)19(27)13-28-22-20-15(2)11-16(3)23-21(20)29-24-22/h5-7,10-11,17H,8-9,12-13H2,1-4H3	394.468	CC1CN(CCN1C2=CC=CC(=C2)C)C(=O)COC3=NOC4=C3C(=CC(=N4)C)C				lincs	LSM-1478;	;formula	C22H26N4O3
chebi:107				(-)-Pellotine		237.295	C13H19NO3	NKHMWHLJHODBEP-MRVPVSSYSA-N	COc1cc2CCN(C)[C@H](C)c2c(O)c1OC	(-)-Pellotine	InChI=1S/C13H19NO3/c1-8-11-9(5-6-14(8)2)7-10(16-3)13(17-4)12(11)15/h7-8,15H,5-6H2,1-4H3/t8-/m1/s1	Pellotine				cas	83-14-7;	;kegg	C09604;	;knapsack	C00001901;	;formula	C13H19NO3
chebi:74867				beta-peltatin		beta-peltatin A	HLBPOYVRLSXWJJ-PDSMFRHLSA-N	InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18-/m0/s1	AI3-50532	[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(OC)c(OC)c1)c1cc3OCOc3c(O)c1C2	(-)-beta-peltatin	peltatin methyl ether	C22H22O8	BRN 0099483	(5R,5aR,8aR)-10-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one	NSC 24819	414.40530		chebi:37581		lincs	LSM-19963;	;formula	C22H22O8;	;cas	518-29-6;	;reaxys	99483;	;metacyc	CPD-8960;	;pmid	14774702	3430175	12991048	12943762	14774701	18876991	14380575
chebi:113950				N-[[(2R,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		InChI=1S/C25H28FN3O4/c1-16-13-29(17(2)15-30)25(32)22-11-20(6-5-19-7-9-21(26)10-8-19)12-27-24(22)33-23(16)14-28(4)18(3)31/h7-12,16-17,23,30H,13-15H2,1-4H3/t16-,17-,23+/m1/s1	C25H28FN3O4	XVANEVHAXZLZTM-QZMQVMSPSA-N	453.507	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)F)O[C@H]1CN(C)C(=O)C)[C@H](C)CO				lincs	LSM-25382;	;formula	C25H28FN3O4
chebi:95440				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		InChI=1S/C33H38N2O5/c36-27-21-35(19-24-10-12-29(13-11-24)39-28-8-2-1-3-9-28)31-15-14-30(40-32(31)23-38-22-27)18-33(37)34-17-16-25-6-4-5-7-26(25)20-34/h1-13,27,30-32,36H,14-23H2/t27-,30+,31+,32-/m1/s1	HJQSQTAMFLANGO-CDFDACKPSA-N	542.666	C33H38N2O5	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@@H]1CC(=O)N5CCC6=CC=CC=C6C5		chebi:35618		lincs	LSM-6819;	;formula	C33H38N2O5
chebi:73662				Thr-Pro		TP	InChI=1S/C9H16N2O4/c1-5(12)7(10)8(13)11-4-2-3-6(11)9(14)15/h5-7,12H,2-4,10H2,1H3,(H,14,15)/t5-,6+,7+/m1/s1	C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(O)=O	L-threonyl-L-proline	216.23430	T-P	L-Thr-L-Pro	QOLYAJSZHIJCTO-VQVTYTSYSA-N	C9H16N2O4	threonylproline		chebi:46761		hmdb	HMDB29069;	;reaxys	8556868;	;formula	C9H16N2O4
chebi:38873				prothiofos		O-(2,4-dichlorophenyl) O-ethyl S-propyl phosphorodithionate	C11H15Cl2O2PS2	O-(2,4-dichlorophenyl) O-ethyl S-propyl dithiophosphate	FITIWKDOCAUBQD-UHFFFAOYSA-N	InChI=1S/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3	Prothiophos	CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl	Dichlorpropaphos	345.24676		chebi:23697		beilstein	1998314;	;kegg	C18405;	;formula	C11H15Cl2O2PS2;	;cas	34643-46-4;	;pmid	10384797	11347620	12842175	17592615	3192132	20390940	17287007	19737786	11337831	21744237;	;reaxys	1998314
chebi:38079				1,3-dithiolane		106.21174	C3H6S2	InChI=1S/C3H6S2/c1-2-5-3-4-1/h1-3H2	1,3-dithiacyclopentane	1,3-dithiolane	C1CSCS1	IMLSAISZLJGWPP-UHFFFAOYSA-N		chebi:38335		cas	4829-04-3;	;beilstein	102455;	;gmelin	82036;	;formula	C3H6S2
chebi:128212				4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		SGONDPMGILSHIM-JXQFQVJHSA-N	536.587	InChI=1S/C27H35F3N4O4/c1-18-14-34(19(2)17-35)26(37)13-21-12-22(32-25(36)6-9-27(28,29)30)4-5-23(21)38-24(18)16-33(3)15-20-7-10-31-11-8-20/h4-5,7-8,10-12,18-19,24,35H,6,9,13-17H2,1-3H3,(H,32,36)/t18-,19-,24-/m0/s1	C27H35F3N4O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO				lincs	LSM-39767;	;formula	C27H35F3N4O4
chebi:95674				1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		InChI=1S/C29H39N3O6S/c1-20(2)8-7-9-23-10-15-28-26(16-23)38-27(21(3)17-32(22(4)19-33)39(28,35)36)18-31(5)29(34)30-24-11-13-25(37-6)14-12-24/h10-16,20-22,27,33H,8,17-19H2,1-6H3,(H,30,34)/t21-,22+,27+/m1/s1	JVNQANUBSNFBGV-VHSZZVNMSA-N	C29H39N3O6S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO	557.704				lincs	LSM-7053;	;formula	C29H39N3O6S
chebi:99692				2-[(2R,4aS,12aS)-8-[(3-methoxyphenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(4-propan-2-ylphenyl)acetamide		UOPAUQKTAXJBGP-JEBMXCGPSA-N	C32H37N3O7S	607.719	CC(C)C1=CC=C(C=C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC4=C(C=C(C=C4)NS(=O)(=O)C5=CC=CC(=C5)OC)C(=O)N3C	InChI=1S/C32H37N3O7S/c1-20(2)21-8-10-22(11-9-21)33-31(36)18-25-13-14-28-30(42-25)19-41-29-15-12-23(16-27(29)32(37)35(28)3)34-43(38,39)26-7-5-6-24(17-26)40-4/h5-12,15-17,20,25,28,30,34H,13-14,18-19H2,1-4H3,(H,33,36)/t25-,28+,30-/m1/s1		chebi:35358		lincs	LSM-11071;	;formula	C32H37N3O7S
chebi:104827				N-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	C31H45N3O8S	619.772	InChI=1S/C31H45N3O8S/c1-21-16-34(22(2)19-35)31(36)26-15-25(32-43(5,37)38)10-12-27(26)42-23(3)8-6-7-13-39-30(21)18-33(4)17-24-9-11-28-29(14-24)41-20-40-28/h9-12,14-15,21-23,30,32,35H,6-8,13,16-20H2,1-5H3/t21-,22-,23+,30+/m0/s1	KQLDLPDWVHVVHP-CXDLDTBJSA-N		chebi:24995		lincs	LSM-16190;	;formula	C31H45N3O8S
chebi:15707		chebi:958	chebi:11459	chebi:19405		2,6-dioxo-6-phenylhexanoic acid		C12H12O4	WHAWELFEJQCZFJ-UHFFFAOYSA-N	2,6-dioxo-6-phenylhexanoic acid	2,6-Dioxo-6-phenylhexanoate	OC(=O)C(=O)CCCC(=O)c1ccccc1	220.22128	InChI=1S/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)		chebi:35951		kegg	C03750;	;formula	C12H12O4
chebi:4506				Diclobutrazol		InChI=1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3	Diclobutrazol	328.237	CC(C)(C)C(O)C(Cc1ccc(Cl)cc1Cl)n1cncn1	C15H19Cl2N3O	URDNHJIVMYZFRT-UHFFFAOYSA-N				cas	75736-33-3;	;kegg	C11235;	;formula	C15H19Cl2N3O
chebi:121192				1-(4-bromo-2-chlorophenyl)-3-[[oxo(pyridin-4-yl)methyl]amino]thiourea		InChI=1S/C13H10BrClN4OS/c14-9-1-2-11(10(15)7-9)17-13(21)19-18-12(20)8-3-5-16-6-4-8/h1-7H,(H,18,20)(H2,17,19,21)	C1=CC(=C(C=C1Br)Cl)NC(=S)NNC(=O)C2=CC=NC=C2	C13H10BrClN4OS	YAMLHSJWYJGZCC-UHFFFAOYSA-N	385.668		chebi:25529		lincs	LSM-32635;	;formula	C13H10BrClN4OS
chebi:80475				pelargonidin 3-(6-p-coumaroyl)glucoside		InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-26(36)27(37)28(38)30(42-24)41-23-13-20-21(34)11-19(33)12-22(20)40-29(23)16-4-8-18(32)9-5-16/h1-13,24,26-28,30,36-38H,14H2,(H3-,31,32,33,34,35)/p+1/t24-,26-,27+,28-,30-/m1/s1	C30H27O12	VZPBBOAZFCREMQ-SHPGVJHPSA-O	579.52760	O[C@@H]1[C@@H](COC(=O)\\C=C\\c2ccc(O)cc2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1O	5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium-3-yl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside		chebi:36087	chebi:71583		kegg	C16368;	;knapsack	C00006756;	;formula	C30H27O12
chebi:93348				1-(5-chloro-1H-indol-3-yl)-N-[2-[2-(cyclopropylmethoxy)phenoxy]ethyl]-2-methyl-2-propanamine		InChI=1S/C24H29ClN2O2/c1-24(2,14-18-15-26-21-10-9-19(25)13-20(18)21)27-11-12-28-22-5-3-4-6-23(22)29-16-17-7-8-17/h3-6,9-10,13,15,17,26-27H,7-8,11-12,14,16H2,1-2H3	XLZHXAXXJVKTFM-UHFFFAOYSA-N	C24H29ClN2O2	412.953	CC(C)(CC1=CNC2=C1C=C(C=C2)Cl)NCCOC3=CC=CC=C3OCC4CC4				lincs	LSM-3721;	;formula	C24H29ClN2O2
chebi:127528				N-ethyl-N-[[(2S,3R,4S)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide		386.461	JTUOZIKDJHIQCB-KCZVDYSFSA-N	C22H27FN2O3	CCN(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CC=C(C=C3)F)C(=O)COC	InChI=1S/C22H27FN2O3/c1-3-25(21(27)14-28-2)12-19-22(20(13-26)24-19)17-6-4-15(5-7-17)16-8-10-18(23)11-9-16/h4-11,19-20,22,24,26H,3,12-14H2,1-2H3/t19-,20-,22-/m1/s1				lincs	LSM-39086;	;formula	C22H27FN2O3
chebi:66749				phomoxanthone A		C38H38O16	C[C@@H]1CC(O)=C2C(=O)c3c(O)ccc(-c4ccc(O)c5C(=O)C6=C(O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]6(COC(C)=O)Oc45)c3O[C@]2(COC(C)=O)[C@@H]1OC(C)=O	InChI=1S/C38H38O16/c1-15-11-25(45)29-31(47)27-23(43)9-7-21(33(27)53-37(29,13-49-17(3)39)35(15)51-19(5)41)22-8-10-24(44)28-32(48)30-26(46)12-16(2)36(52-20(6)42)38(30,54-34(22)28)14-50-18(4)40/h7-10,15-16,35-36,43-46H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/m1/s1	750.69870	rel-[(5R,5'R,6R,6'R,10aR,10a'R)-5,5'-diacetoxy-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',6,6',7,7',9,9'-octahydro-10aH,10a'H-4,4'-bixanthene-10a,10a'-diyl]bis(methylene) diacetate	OHHXJWHRQGZQJM-ACMZUNAXSA-N	(5R*,5'R*,6R*,6'R*,10aR*,10a'R*)-10a,10a'-bis[(acetyloxy)methyl]-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-4,4'-bixanthene-5,5'-diyl diacetate		chebi:51149	chebi:47622		reaxys	8966562;	;formula	C38H38O16;	;pmid	11520217	20839612
chebi:6712				Meclofenoxate		C12H16ClNO3	CN(C)CCOC(=O)COc1ccc(Cl)cc1	257.714	XZTYGFHCIAKPGJ-UHFFFAOYSA-N	Meclofenoxate	InChI=1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3		chebi:25384		cas	51-68-3;	;lincs	LSM-5273;	;kegg	C08195	D00993;	;formula	C12H16ClNO3
chebi:114942				2-[[4-(4-methoxyphenyl)-2-pyrimidinyl]thio]-1-(4-morpholinyl)ethanone		345.418	C17H19N3O3S	LJAVIEUWQYYONW-UHFFFAOYSA-N	InChI=1S/C17H19N3O3S/c1-22-14-4-2-13(3-5-14)15-6-7-18-17(19-15)24-12-16(21)20-8-10-23-11-9-20/h2-7H,8-12H2,1H3	COC1=CC=C(C=C1)C2=NC(=NC=C2)SCC(=O)N3CCOCC3				lincs	LSM-26405;	;formula	C17H19N3O3S
chebi:100049				N-[(5S,6S,9S)-8-benzoyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		InChI=1S/C30H39N3O6/c1-20-17-33(29(35)23-8-6-5-7-9-23)21(2)19-39-26-16-24(31-28(34)22-12-14-38-15-13-22)10-11-25(26)30(36)32(3)18-27(20)37-4/h5-11,16,20-22,27H,12-15,17-19H2,1-4H3,(H,31,34)/t20-,21-,27+/m0/s1	537.648	C30H39N3O6	ZEGIYGLHXRHVDM-NOMHHCBYSA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4		chebi:24995		lincs	LSM-11428;	;formula	C30H39N3O6
chebi:55509				cefmenoxime(1-)		[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O	(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-2,3-didehydropenam-2-carboxylate	InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/p-1/b21-8-/t9-,13-/m1/s1	C16H16N9O5S3	510.55100	HJJDBAOLQAWBMH-YCRCPZNHSA-M		chebi:35757		formula	C16H16N9O5S3
chebi:114501				2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-6-phenyl-1H-pyrimidin-4-one		InChI=1S/C19H18N4O2/c1-13(14-8-10-16(25-2)11-9-14)22-23-19-20-17(12-18(24)21-19)15-6-4-3-5-7-15/h3-12H,1-2H3,(H2,20,21,23,24)	C19H18N4O2	VPCMZQHQQJKAHI-UHFFFAOYSA-N	CC(=NNC1=NC(=O)C=C(N1)C2=CC=CC=C2)C3=CC=C(C=C3)OC	334.373				lincs	LSM-25962;	;formula	C19H18N4O2
chebi:78624				c[G(2',5')pA(3',5')p](2-)		cyclic G(2'-5')pA(3'-5')p	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@@H]1[C@@H]2O)O[C@H]([C@@H]3O)n1cnc2c(N)ncnc12	C20H22N10O13P2	672.39650	InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/p-2/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1	XRILCFTWUCUKJR-INFSMZHSSA-L				pmid	23910378;	;formula	C20H22N10O13P2
chebi:31755		chebi:41849		L-4-hydroxyphenylglycine		InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1	(2S)-amino(4-hydroxyphenyl)acetic acid	LJCWONGJFPCTTL-ZETCQYMHSA-N	N[C@H](C(O)=O)c1ccc(O)cc1	C8H9NO3	167.16200	(2S)-amino(4-hydroxyphenyl)ethanoic acid		chebi:50418		cas	32462-30-9;	;pdbechem	D4P;	;kegg	D05292	C12323;	;formula	C8H9NO3;	;beilstein	3589845;	;patent	EP0450684;	;reaxys	3589845;	;pmid	11932455
chebi:108682				(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		431.612	C25H41N3O3	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3CCCCC3)[C@H](C)CO	ISZUZFSFVMPJQK-XLNZFTOWSA-N	InChI=1S/C25H41N3O3/c1-18-14-28(19(2)17-29)25(30)22-13-21(26(3)4)11-12-23(22)31-24(18)16-27(5)15-20-9-7-6-8-10-20/h11-13,18-20,24,29H,6-10,14-17H2,1-5H3/t18-,19+,24+/m0/s1		chebi:23665		lincs	LSM-20081;	;formula	C25H41N3O3
chebi:92524				N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-thieno[2,3-c]pyrrol-2-yl]acetamide		C15H13N3OS2	InChI=1S/C15H13N3OS2/c1-8(19)17-14-13(9-6-16-7-12(9)21-14)15-18-10-4-2-3-5-11(10)20-15/h2-5,16H,6-7H2,1H3,(H,17,19)	CC(=O)NC1=C(C2=C(S1)CNC2)C3=NC4=CC=CC=C4S3	MODNMLYGANOZDZ-UHFFFAOYSA-N	315.416				lincs	LSM-2657;	;formula	C15H13N3OS2
chebi:97987				LSM-9366		ZADPRABAISSLKD-KUSCKROYSA-N	C28H36N4O4	492.611	InChI=1S/C28H36N4O4/c1-30(2)14-6-13-29-27(35)25-21(17-33)23-16-31-22(26(25)32(23)24(34)15-18-9-10-18)12-11-20(28(31)36)19-7-4-3-5-8-19/h3-5,7-8,11-12,18,21,23,25-26,33H,6,9-10,13-17H2,1-2H3,(H,29,35)/t21-,23-,25+,26+/m1/s1	CN(C)CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@@H]1N2C(=O)CC5CC5)CO				lincs	LSM-9366;	;formula	C28H36N4O4
chebi:74974				N-(4-coumaroyl)-L-homoserine lactone		3-(4-hydroxyphenyl)-N-[(3S)-2-oxotetrahydrofuran-3-yl]acrylamide	InChI=1S/C13H13NO4/c15-10-4-1-9(2-5-10)3-6-12(16)14-11-7-8-18-13(11)17/h1-6,11,15H,7-8H2,(H,14,16)/t11-/m0/s1	247.24660	Oc1ccc(C=CC(=O)N[C@H]2CCOC2=O)cc1	CCIXZFJYFQJTGK-NSHDSACASA-N	C13H13NO4	N-(4-coumaroyl)-L-homoserine lactone	3-(4-hydroxyphenyl)-N-[(3S)-2-oxotetrahydrofuran-3-yl]prop-2-enamide	N-(p-coumaroyl)-L-homoserine lactone		chebi:55474		pmid	18563084;	;formula	C13H13NO4
chebi:112861				N-[2-[3-(ethylthio)-5-oxo-2H-1,2,4-triazin-6-yl]phenyl]propanamide		C14H16N4O2S	InChI=1S/C14H16N4O2S/c1-3-11(19)15-10-8-6-5-7-9(10)12-13(20)16-14(18-17-12)21-4-2/h5-8H,3-4H2,1-2H3,(H,15,19)(H,16,18,20)	304.369	QNPNLHPXSNEMBO-UHFFFAOYSA-N	CCC(=O)NC1=CC=CC=C1C2=NNC(=NC2=O)SCC		chebi:13248		lincs	LSM-24271;	;formula	C14H16N4O2S
chebi:117235				4-[[4-(3-methylanilino)-3,5-dinitrophenyl]-oxomethyl]-1,3-dihydroquinoxalin-2-one		CC1=CC(=CC=C1)NC2=C(C=C(C=C2[N+](=O)[O-])C(=O)N3CC(=O)NC4=CC=CC=C43)[N+](=O)[O-]	InChI=1S/C22H17N5O6/c1-13-5-4-6-15(9-13)23-21-18(26(30)31)10-14(11-19(21)27(32)33)22(29)25-12-20(28)24-16-7-2-3-8-17(16)25/h2-11,23H,12H2,1H3,(H,24,28)	447.401	TWYIZGPYZAVPMR-UHFFFAOYSA-N	C22H17N5O6				lincs	LSM-28684;	;formula	C22H17N5O6
chebi:218				(3S,4R)-Ketose 1-phosphate		260.136	ZKLLSNQJRLJIGT-VRLPGEHNSA-N	InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3?,5-,6-/m1/s1	OCC(O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O	(3S,4R)-Ketose 1-phosphate	C6H13O9P		chebi:24356		kegg	C03654;	;formula	C6H13O9P
chebi:107285				2-methyl-8-quinolinamine		C10H10N2	InChI=1S/C10H10N2/c1-7-5-6-8-3-2-4-9(11)10(8)12-7/h2-6H,11H2,1H3	CC1=NC2=C(C=CC=C2N)C=C1	158.200	JHIAOWGCGNMQKA-UHFFFAOYSA-N				lincs	LSM-18639;	;formula	C10H10N2
chebi:108625				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1-methyl-4-imidazolesulfonamide		C20H29N5O5S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CNC)[C@H](C)CO	KOTZITAVGRXIOH-JJRVBVJISA-N	InChI=1S/C20H29N5O5S/c1-13-9-25(14(2)11-26)20(27)15-6-5-7-16(19(15)30-17(13)8-21-3)23-31(28,29)18-10-24(4)12-22-18/h5-7,10,12-14,17,21,23,26H,8-9,11H2,1-4H3/t13-,14+,17+/m0/s1	451.542		chebi:35358		lincs	LSM-20025;	;formula	C20H29N5O5S
chebi:25702				organic peroxide		organic peroxides	peroxides	O2R2		chebi:25940		formula	O2R2
chebi:27928		chebi:25857	chebi:7927		parathion		O,O-Diethyl O-p-nitrophenyl phosphorothioate	diethyl p-nitrophenyl thiophosphate	O,O-diethyl O-(4-nitrophenyl) phosphorothioate	phosphorothioic acid, O,O-diethyl O-(4-nitrophenyl) ester	Thiophos	diethyl parathion	InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3	CCOP(=S)(OCC)Oc1ccc(cc1)[N+]([O-])=O	O,O-diethyl O-(p-nitrophenyl) thiophosphate	DNTP	O,O-diethyl O-(4-nitrophenyl) thiophosphate	ethyl parathion	291.26166	LCCNCVORNKJIRZ-UHFFFAOYSA-N	C10H14NO5PS	Parathion				cas	56-38-2;	;beilstein	2059093;	;kegg	C06604;	;formula	C10H14NO5PS;	;um-bbd_compid	c0084
chebi:123344				9,10-dimethoxy-2-(2-pyridinylmethylamino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one		GDMHFHBNDVRFCG-UHFFFAOYSA-N	C20H20N4O3	364.399	COC1=C(C=C2C(=C1)CCN3C2=CC(=NC3=O)NCC4=CC=CC=N4)OC	InChI=1S/C20H20N4O3/c1-26-17-9-13-6-8-24-16(15(13)10-18(17)27-2)11-19(23-20(24)25)22-12-14-5-3-4-7-21-14/h3-5,7,9-11H,6,8,12H2,1-2H3,(H,22,23,25)				lincs	LSM-34787;	;formula	C20H20N4O3
chebi:128474				[(1R,2aR,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-pyridinyl)methanone		C1[C@H]2[C@H]([C@@H](N2CC3=CC4=C(C=C3)OCO4)CO)C5=CC=CC=C5N1C(=O)C6=CN=CC=C6	C25H23N3O4	QWGDRFXXSCWPEX-AWRGLXIESA-N	429.469	InChI=1S/C25H23N3O4/c29-14-21-24-18-5-1-2-6-19(18)28(25(30)17-4-3-9-26-11-17)13-20(24)27(21)12-16-7-8-22-23(10-16)32-15-31-22/h1-11,20-21,24,29H,12-15H2/t20-,21-,24+/m0/s1				lincs	LSM-40028;	;formula	C25H23N3O4
chebi:31764				Laudanosoline		C17H19NO4	VHRSWCTVFBWHKE-UHFFFAOYSA-N	(R,S)-Laudanosoline	Laudanosoline	InChI=1S/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3	CN1CCc2cc(O)c(O)cc2C1Cc1ccc(O)c(O)c1	301.338				cas	485-33-6;	;kegg	C12327;	;formula	C17H19NO4
chebi:99227				2-[(1S,3S,4aS,9aR)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide		InChI=1S/C22H23F3N2O6S/c23-22(24,25)12-26-20(29)10-14-9-17-16-8-13(27-34(30,31)15-4-2-1-3-5-15)6-7-18(16)33-21(17)19(11-28)32-14/h1-8,14,17,19,21,27-28H,9-12H2,(H,26,29)/t14-,17-,19-,21+/m0/s1	500.490	C22H23F3N2O6S	AWBUKOBMSNOSJG-HIUUTZCYSA-N	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=CC=C4)CO)CC(=O)NCC(F)(F)F		chebi:35358		lincs	LSM-10606;	;formula	C22H23F3N2O6S
chebi:103798				3-(3-fluorophenyl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		C27H33FN4O4	496.575	InChI=1S/C27H33FN4O4/c1-5-6-7-9-20-12-23-25(29-14-20)36-24(18(2)15-32(26(23)34)19(3)17-33)16-31(4)27(35)30-22-11-8-10-21(28)13-22/h8,10-14,18-19,24,33H,5-6,15-17H2,1-4H3,(H,30,35)/t18-,19+,24+/m0/s1	QSIOMQGNLKPVMQ-XLNZFTOWSA-N	CCCC#CC1=CC2=C(N=C1)O[C@@H]([C@H](CN(C2=O)[C@H](C)CO)C)CN(C)C(=O)NC3=CC(=CC=C3)F				lincs	LSM-15142;	;formula	C27H33FN4O4
chebi:113201				2-chloro-5-[[[[(3-methoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid		364.805	C16H13ClN2O4S	YJOGCPFPWBFJHJ-UHFFFAOYSA-N	InChI=1S/C16H13ClN2O4S/c1-23-11-4-2-3-9(7-11)14(20)19-16(24)18-10-5-6-13(17)12(8-10)15(21)22/h2-8H,1H3,(H,21,22)(H2,18,19,20,24)	COC1=CC=CC(=C1)C(=O)NC(=S)NC2=CC(=C(C=C2)Cl)C(=O)O				lincs	LSM-24612;	;formula	C16H13ClN2O4S
chebi:117535				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		442.430	InChI=1S/C21H25F3N2O5/c22-21(23,24)10-25-18(28)8-13-7-15-14-6-12(26-19(29)5-11-1-2-11)3-4-16(14)31-20(15)17(9-27)30-13/h3-4,6,11,13,15,17,20,27H,1-2,5,7-10H2,(H,25,28)(H,26,29)/t13-,15-,17+,20+/m1/s1	C21H25F3N2O5	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC(F)(F)F	PIWWRJKYNWMMLJ-HMPASCQOSA-N				lincs	LSM-28984;	;formula	C21H25F3N2O5
chebi:71143				N-(2-hydroxyhexacosatetraenoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		1-O-beta-D-glucosyl-4-hydroxy-N-(2-hydroxyhexacosatetraenoyl)-15-methylhexadecasphinganine	C49H89NO10	CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O		chebi:70814		formula	C49H89NO10
chebi:28526		chebi:4477	chebi:23657		(KDO)2-lipid IVA		XAOLJGCZESYRFT-VHSKNIDJSA-N	1846.06030	KDO2-lipid IV(A)	C84H154N2O37P2	Di[3-deoxy-D-manno-octulosonyl]-lipid IV(A)	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC	InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1		chebi:25051		kegg	G11160	C06025;	;formula	C84H154N2O37P2
chebi:76321				cis-cinnamamide		(2Z)-3-phenylprop-2-enamide	147.17390	NC(=O)\\C=C/c1ccccc1	APEJMQOBVMLION-SREVYHEPSA-N	C9H9NO	InChI=1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6-		chebi:23246		reaxys	2324656;	;formula	C9H9NO
chebi:74863				methyl beta-D-xylopyranoside		beta-methyl-D-xyloside	beta-D-Xylp-OMe	1-O-beta-methyl-D-xylopyranoside	beta-methylxyloside	1-O-methyl-beta-D-xylopyranose	methyl beta-D-xylopyranoside	1-O-methyl-beta-D-xylopyranoside	164.15650	CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	methyl beta-D-xyloside	ZBDGHWFPLXXWRD-JGWLITMVSA-N	MBXP	InChI=1S/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4+,5-,6-/m1/s1	C6H12O5				metacyc	CPD-3613;	;cas	612-05-5;	;reaxys	80730;	;formula	C6H12O5;	;pmid	3768884	15469309	18113533
chebi:109134				3-(2-fluorophenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one		InChI=1S/C18H16F2N2O/c19-12-7-9-13(10-8-12)22-17(14-4-1-2-5-15(14)20)21-11-3-6-16(21)18(22)23/h1-2,4-5,7-10,16-17H,3,6,11H2	C1CC2C(=O)N(C(N2C1)C3=CC=CC=C3F)C4=CC=C(C=C4)F	QVCGITUFJPEAIL-UHFFFAOYSA-N	314.330	C18H16F2N2O				lincs	LSM-20532;	;formula	C18H16F2N2O
chebi:90942				ixazomib		MLN2238	C14H19BCl2N2O4	C(NCC(=O)N[C@@H](CC(C)C)B(O)O)(C1=CC(=CC=C1Cl)Cl)=O	InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1	ixazomib	MLN-2238	MLN 2238	361.029	MXAYKZJJDUDWDS-LBPRGKRZSA-N	N-[(1R)-1-borono-3-methylbutyl]-N(2)-(2,5-dichlorobenzoyl)glycinamide		chebi:23697	chebi:38269	chebi:22702		wikipedia	Ixazomib;	;lincs	LSM-4944;	;kegg	D10130;	;formula	C14H19BCl2N2O4;	;cas	1072833-77-2;	;pmid	25919767	26141494	26709701	25456369	24292417	24920586	25325301	24467634	26337806	25124778	24239172	25377318	26667773	25832873	26634271	23514361	25302026	26275080	25777468	24904120	26588946;	;reaxys	18302358
chebi:4995		chebi:250451		felbamate		NC(=O)OCC(COC(N)=O)c1ccccc1	carbamic acid 2-phenyltrimethylene ester	2-phenylpropane-1,3-diyl dicarbamate	Carbamic acid 3-carbamoyloxy-2-phenyl-propyl ester	C11H14N2O4	Felbamate	2-phenyl-1,3-propanediol dicarbamate	InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)	238.23990	felbamatum	felbamato	WKGXYQFOCVYPAC-UHFFFAOYSA-N	felbamate		chebi:23003		wikipedia	Felbamate;	;lincs	LSM-4232;	;kegg	C07501	D00536;	;formula	238.23990	C11H14N2O4;	;drugbank	DB00949;	;cas	25451-15-4;	;patent	US2884444	US4978680;	;reaxys	3345236;	;pmid	12825948	18311896	12873507
chebi:82779				benalaxyl-M		D-Benalaxyl	IR 6141	methyl N-(phenylacetyl)-N-(2,6-xylyl)-D-alaninate	InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m1/s1	(-)-R-Benalaxyl	C20H23NO3	CJPQIRJHIZUAQP-MRXNPFEDSA-N	COC(=O)[C@@H](C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C	Kiralaxyl	325.40150	methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)-D-alaninate		chebi:82777		pesticides	benalaxyl-m;	;formula	C20H23NO3;	;cas	98243-83-5;	;patent	WO2007031283	NZ575703	US2008293707	WO2011108751;	;pmid	23052585;	;reaxys	11327124
chebi:77540				(8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA		C47H76N7O17P3S	InChI=1S/C47H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h8-9,11-12,14-15,17-18,20-21,34-36,40-42,46,57-58H,4-7,10,13,16,19,22-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1136.12900	(8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-coenzyme A	TYFVXOCUXRMKNU-UJPMCPLMSA-N		chebi:61910	chebi:51006		formula	C47H76N7O17P3S
chebi:93938				N-[(2-methoxy-1-naphthalenyl)methyl]-1-(2-pyridinyl)methanamine		RUEHSERTEJEXOR-UHFFFAOYSA-N	InChI=1S/C18H18N2O/c1-21-18-10-9-14-6-2-3-8-16(14)17(18)13-19-12-15-7-4-5-11-20-15/h2-11,19H,12-13H2,1H3	278.349	C18H18N2O	COC1=C(C2=CC=CC=C2C=C1)CNCC3=CC=CC=N3				lincs	LSM-4517;	;formula	C18H18N2O
chebi:5762				hordatine A		KVYNYRIOAYQBFK-AIIPJEMGSA-N	C28H38N8O4	(2S,3S)-N-(4-carbamimidamidobutyl)-5-{(1E)-3-[(4-carbamimidamidobutyl)amino]-3-oxoprop-1-en-1-yl}-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide	550.65250	InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+/t24-,25+/m0/s1	NC(=N)NCCCCNC(=O)\\C=C\\c1ccc2O[C@@H]([C@@H](C(=O)NCCCCNC(N)=N)c2c1)c1ccc(O)cc1		chebi:35618	chebi:35779		kegg	C08307;	;hmdb	HMDB30461;	;formula	C28H38N8O4;	;cas	7073-64-5;	;pmid	17331173	19762239;	;knapsack	C00001415
chebi:73530				Leu-Asn-His		VIWUBXKCYJGNCL-SRVKXCTJSA-N	L-Leu-L-Asn-L-His	C16H26N6O5	InChI=1S/C16H26N6O5/c1-8(2)3-10(17)14(24)21-11(5-13(18)23)15(25)22-12(16(26)27)4-9-6-19-7-20-9/h6-8,10-12H,3-5,17H2,1-2H3,(H2,18,23)(H,19,20)(H,21,24)(H,22,25)(H,26,27)/t10-,11-,12-/m0/s1	LNH	382.41480	L-leucyl-L-asparaginyl-L-histidine	CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O	L-N-H		chebi:47923		formula	C16H26N6O5
chebi:107640				1-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]pyrrolidine-2,5-dione		C19H27N3O3	COC1=CC=CC=C1N2CCN(CC2)CCCCN3C(=O)CCC3=O	345.437	InChI=1S/C19H27N3O3/c1-25-17-7-3-2-6-16(17)21-14-12-20(13-15-21)10-4-5-11-22-18(23)8-9-19(22)24/h2-3,6-7H,4-5,8-15H2,1H3	MQHOGPLXAXSQAJ-UHFFFAOYSA-N				lincs	LSM-19001;	;formula	C19H27N3O3
chebi:58026				8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate		3,5-dihydroxy-1,4-naphthoquinone	C10H5O4	InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H/p-1	Oc1cccc2C(=O)C=C([O-])C(=O)c12	8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate	189.14430	VYGYXAIGQZWAQC-UHFFFAOYSA-M	8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate anion				formula	C10H5O4
chebi:106175				3-cyclohexyl-1-[[(2R,3S)-8-(3-hydroxyhex-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		InChI=1S/C28H42N4O5/c1-5-9-23(34)13-12-21-14-24-26(29-15-21)37-25(19(2)16-32(27(24)35)20(3)18-33)17-31(4)28(36)30-22-10-7-6-8-11-22/h14-15,19-20,22-23,25,33-34H,5-11,16-18H2,1-4H3,(H,30,36)/t19-,20+,23?,25-/m0/s1	514.658	QMLAMPDCLHLDFQ-FECDZENMSA-N	CCCC(C#CC1=CC2=C(N=C1)O[C@H]([C@H](CN(C2=O)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3)O	C28H42N4O5		chebi:35618		lincs	LSM-17536;	;formula	C28H42N4O5
chebi:47816				(4R)-4-hydroxy-L-arginine		N[C@@H](C[C@@H](O)CNC(N)=N)C(O)=O	190.20052	C6H14N4O3	OPCBKDJCJYBGTQ-DMTCNVIQSA-N	InChI=1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3-,4+/m1/s1	(2S,4R)-2-amino-5-{[amino(imino)methyl]amino}-4-hydroxypentanoic acid	(4R)-4-hydroxy-L-arginine		chebi:47815		beilstein	1726796;	;formula	C6H14N4O3
chebi:119143				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]urea		C18H28N6O5	CAIOSQFPDHZSIB-PMPSAXMXSA-N	408.453	InChI=1S/C18H28N6O5/c1-11-17(12(2)29-22-11)20-18(26)19-15-5-4-14(28-16(15)9-25)6-7-24-8-13(10-27-3)21-23-24/h8,14-16,25H,4-7,9-10H2,1-3H3,(H2,19,20,26)/t14-,15+,16+/m1/s1	CC1=C(C(=NO1)C)NC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCN3C=C(N=N3)COC				lincs	LSM-30592;	;formula	C18H28N6O5
chebi:52887				PoPo-1(4+)		C41H54N6O2	2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzoxazol-3-ium)	PoPo-1 cation	[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2oc3ccccc3[n+]2C)C=C1)c1oc2ccccc2[n+]1C	InChI=1S/C41H54N6O2/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3/q+4	BLFSBGOOTKQELE-UHFFFAOYSA-N	662.90650	1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]pyridinium}		chebi:35267		formula	C41H54N6O2
chebi:94059				2-(3,5-dichlorophenyl)-5-(methylthio)-1,2,4-triazol-3-amine		MPHAUGVSNOVVLL-UHFFFAOYSA-N	CSC1=NN(C(=N1)N)C2=CC(=CC(=C2)Cl)Cl	C9H8Cl2N4S	275.159	InChI=1S/C9H8Cl2N4S/c1-16-9-13-8(12)15(14-9)7-3-5(10)2-6(11)4-7/h2-4H,1H3,(H2,12,13,14)				lincs	LSM-4660;	;formula	C9H8Cl2N4S
chebi:130859				(6R,7R,8S)-8-(hydroxymethyl)-7-[4-(4-methoxyphenyl)phenyl]-4-(phenylmethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		428.524	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)CC5=CC=CC=C5	XSDFHOHDMKHWQT-ZWEKWIFMSA-N	InChI=1S/C27H28N2O3/c1-32-23-13-11-21(12-14-23)20-7-9-22(10-8-20)27-24-16-28(15-19-5-3-2-4-6-19)17-26(31)29(24)25(27)18-30/h2-14,24-25,27,30H,15-18H2,1H3/t24-,25+,27+/m0/s1	C27H28N2O3				lincs	LSM-42408;	;formula	C27H28N2O3
chebi:93671				4-pyridinecarboxylic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CC=NC=C4	C22H15N3O3S	401.440	ZJYRMUGECNXRCG-UHFFFAOYSA-N	InChI=1S/C22H15N3O3S/c26-21(17-10-12-23-13-11-17)27-14-3-4-15-29-22-25-24-20(28-22)19-9-5-7-16-6-1-2-8-18(16)19/h1-2,5-13H,14-15H2				lincs	LSM-4147;	;formula	C22H15N3O3S
chebi:117851				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27-,33+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	C35H46N4O5	602.765	LFCBJIZGBQWHQM-CYNXIGLJSA-N		chebi:24995		lincs	LSM-29300;	;formula	C35H46N4O5
chebi:111141				N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		C30H45N3O6S	InChI=1S/C30H45N3O6S/c1-22-19-33(23(2)21-34)30(35)27-18-25(31(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-32(6)40(36,37)26-13-8-7-9-14-26/h7-9,13-16,18,22-24,29,34H,10-12,17,19-21H2,1-6H3/t22-,23+,24-,29-/m1/s1	575.762	GPFIDTWNGXWRJK-CDLOMYRSSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-22584;	;formula	C30H45N3O6S
chebi:95864				N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide		464.558	YBQMRNJYNXSOKR-SELNLUPBSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)C)O[C@@H]1CN(C)C(=O)C3=CN=CC=C3)[C@@H](C)CO	C26H32N4O4	InChI=1S/C26H32N4O4/c1-17(2)8-9-20-11-22-24(28-12-20)34-23(18(3)14-30(26(22)33)19(4)16-31)15-29(5)25(32)21-7-6-10-27-13-21/h6-7,10-13,17-19,23,31H,14-16H2,1-5H3/t18-,19+,23-/m1/s1		chebi:25529		lincs	LSM-7243;	;formula	C26H32N4O4
chebi:85985				3-deoxy-alpha-D-manno-2-octulosonate-8-phosphate(3-)		IZZNRKJLBIYBJN-HXUQBWEZSA-K	315.14970	O[C@H](COP([O-])([O-])=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O	3-deoxy-8-O-phosphonato-alpha-D-manno-oct-2-ulopyranosonate	C8H12O11P	Kdo8P(3-)	8-phosphonato-3-deoxy-D-manno-oct-2-ulosonate(3-)	3-deoxy-alpha-D-manno-2-octulosonate-8-phosphate	InChI=1S/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/p-3/t3-,4-,5-,6-,8-/m1/s1		chebi:63551	chebi:35757		pmid	20877901;	;formula	C8H12O11P;	;reaxys	4238931
chebi:72624				4-HDoHE		344.48770	InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+	(+/-)-4-hydroxy-5E,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid	IFRKCNPQVIJFAQ-PQVBWYSWSA-N	(+/-)-4-HDoHE	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C=C/C(O)CCC(O)=O	C22H32O3	(5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid		chebi:72790		reaxys	9801115;	;formula	C22H32O3;	;lipid_maps_instance	LMFA04000024
chebi:6350				Lactaroviolin		PUEUPUYRYIOTKZ-UHFFFAOYSA-N	210.272	C15H14O	Lactaroviolin	CC(=C)c1ccc(C)c2ccc(C=O)c2c1	InChI=1S/C15H14O/c1-10(2)12-5-4-11(3)14-7-6-13(9-16)15(14)8-12/h4-9H,1H2,2-3H3				cas	85-33-6;	;kegg	C09696;	;knapsack	C00003159;	;formula	C15H14O
chebi:8997				Saikosaponin BK1		927.125	C48H78O17	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4C=CC4=C6CC(C)(C)CC[C@]6(CO)[C@H](O)C[C@@]54C)C3(C)C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	PYJMYPPFWASOJX-YSNVVKQWSA-N	InChI=1S/C48H78O17/c1-22-31(52)33(54)37(58)41(61-22)65-39-26(20-60-40-36(57)34(55)32(53)25(19-49)62-40)63-42(38(59)35(39)56)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-23-24-17-43(2,3)15-16-48(24,21-50)29(51)18-47(23,46)8/h9-10,22,25-42,49-59H,11-21H2,1-8H3/t22-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,45-,46+,47+,48+/m0/s1	Saikosaponin BK1				cas	110352-77-7;	;kegg	C08976;	;knapsack	C00003549;	;formula	C48H78O17
chebi:93142				3-(2-chlorophenyl)-6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine		426.921	UEKKLXKPDPZNIT-UHFFFAOYSA-N	C21H19ClN4O2S	COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4Cl)OCC5CC5	InChI=1S/C21H19ClN4O2S/c1-27-18-9-8-14(10-19(18)28-11-13-6-7-13)17-12-29-21-24-23-20(26(21)25-17)15-4-2-3-5-16(15)22/h2-5,8-10,13H,6-7,11-12H2,1H3				lincs	LSM-3455;	;formula	C21H19ClN4O2S
chebi:72359				phosphatidylethanolamine 44:0-2OH		892.2818	phosphatidylethanolamine(44:0-2OH)	C49H98NO10P	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PE 44:0-2OH	PE(44:0-2OH)		chebi:64612		formula	C49H98NO10P
chebi:83112				(4R)-4,8-dimethylnonyl hydrogen sulfate		C11H24O4S	(4R)-4,8-dimethylnonyl hydrogen sulfate	CC(C)CCC[C@@H](C)CCCOS(O)(=O)=O	252.37100	InChI=1S/C11H24O4S/c1-10(2)6-4-7-11(3)8-5-9-15-16(12,13)14/h10-11H,4-9H2,1-3H3,(H,12,13,14)/t11-/m1/s1	FCHHMBXKFHPMFQ-LLVKDONJSA-N		chebi:29281		formula	C11H24O4S
chebi:84166				2-methoxy-6-all-trans-polyprenylhydroquinone		InChI=1S/C12H16O3/c1-8(2)4-5-9-6-10(13)7-11(15-3)12(9)14/h4,6-7,13-14H,5H2,1-3H3	(C5H8)nC7H8O3	2-methoxy-6-all-trans-polyprenyl-1,4-benzoquinol	SOEJSSSCVQVNAV-UHFFFAOYSA-N	[H]C\\C(C)=C\\Cc1cc(O)cc(OC)c1O				kegg	C19858;	;metacyc	2-Methoxy-6-Polyprenyl-14-Benzoquinols;	;formula	(C5H8)nC7H8O3
chebi:72373				phosphatidylserine 44:2-2OH(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS 44:2-2OH	phosphatidylserine(44:2-2OH)	PS(44:2-2OH)	931.2517	C50H93NO12P		chebi:57262		formula	C50H93NO12P
chebi:101997				2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=C(C=CC(=C4)F)F	InChI=1S/C23H26F2N2O4/c1-27(2)15-4-6-20-17(8-15)18-9-16(30-21(12-28)23(18)31-20)10-22(29)26-11-13-7-14(24)3-5-19(13)25/h3-8,16,18,21,23,28H,9-12H2,1-2H3,(H,26,29)/t16-,18-,21+,23+/m0/s1	C23H26F2N2O4	432.461	PXUWSZVSXCWDJI-JOXJFCDYSA-N				lincs	LSM-13358;	;formula	C23H26F2N2O4
chebi:4672				docetaxel anhydrous		N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel	C43H53NO14	Docetaxel anhydrous	4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate	Docetaxel	TXL	N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol	[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1	InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1	807.87920	ZDZOTLJHXYCWBA-VCVYQWHSSA-N				wikipedia	Docetaxel;	;beilstein	4290183;	;pdbechem	TXL;	;kegg	D07866	C11231;	;formula	C43H53NO14;	;drugbank	DB01248;	;cas	114977-28-5;	;patent	EP253738	US4814470
chebi:113281				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C24H34F3N5O3/c1-17-12-31(18(2)15-33)23(34)9-6-10-32-20(11-28-29-32)16-35-22(17)14-30(3)13-19-7-4-5-8-21(19)24(25,26)27/h4-5,7-8,11,17-18,22,33H,6,9-10,12-16H2,1-3H3/t17-,18+,22-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)[C@@H](C)CO	C24H34F3N5O3	497.555	QZCZRKJJOTUXQW-KGVIQGDOSA-N		chebi:24995		lincs	LSM-24692;	;formula	C24H34F3N5O3
chebi:101945				2-[(2S,4aR,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-phenylphenyl)methyl]acetamide		563.667	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	InChI=1S/C30H33N3O6S/c1-33-26-14-13-24(17-29(34)31-18-20-8-10-22(11-9-20)21-6-4-3-5-7-21)39-28(26)19-38-27-15-12-23(32-40(2,36)37)16-25(27)30(33)35/h3-12,15-16,24,26,28,32H,13-14,17-19H2,1-2H3,(H,31,34)/t24-,26+,28-/m0/s1	IPBHQWGLWRAHKP-YIOBJHAYSA-N	C30H33N3O6S				lincs	LSM-13306;	;formula	C30H33N3O6S
chebi:127400				4-[4-[(8R,9S,10R)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol		C21H30N2O4S	InChI=1S/C21H30N2O4S/c1-21(2,25)11-10-16-6-8-17(9-7-16)20-18-14-22(28(3,26)27)12-4-5-13-23(18)19(20)15-24/h6-9,18-20,24-25H,4-5,12-15H2,1-3H3/t18-,19-,20-/m0/s1	CC(C)(C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C)O	YEHATWKIPRQBPF-UFYCRDLUSA-N	406.541				lincs	LSM-38958;	;formula	C21H30N2O4S
chebi:53216				dicyclohexylmethane-4,4'-diisocyanate		Dicyclohexylmethane-4,4'-di-isocyanate	Bis(4-isocyanatocyclohexyl)methane	Isocyanic acid, methylenedi-4,1-cyclohexylene ester	dicyclohexylmethane 4,4'-diisocyanate	Hydrogenated MDI	4,4'-Methylenedi(cyclohexyl isocyanate)	Methylene bis-(4-cyclohexylisocyanate)	Hylene W	KORSJDCBLAPZEQ-UHFFFAOYSA-N	1,1'-methylenebis(4-isocyanatocyclohexane)	O=C=NC1CCC(CC1)CC1CCC(CC1)N=C=O	C15H22N2O2	4,4'-Diisocyanatodicyclohexylmethane	262.34740	InChI=1S/C15H22N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h12-15H,1-9H2	Methylene bis(4-cyclohexylisocyanate)	HMDI				cas	5124-30-1;	;formula	C15H22N2O2;	;beilstein	2217800;	;patent	US2011021810;	;pmid	17896759	20334402	1447476	20851382	6740674	14531868	8960156	6821040	11603590	19804698	20004749	2488962;	;reaxys	2217800
chebi:116613				1-(4-bromo-2,5-dimethoxyphenyl)sulfonylazepane		C14H20BrNO4S	378.283	OBMPTPFILZPOKI-UHFFFAOYSA-N	InChI=1S/C14H20BrNO4S/c1-19-12-10-14(13(20-2)9-11(12)15)21(17,18)16-7-5-3-4-6-8-16/h9-10H,3-8H2,1-2H3	COC1=CC(=C(C=C1Br)OC)S(=O)(=O)N2CCCCCC2		chebi:35358		lincs	LSM-28068;	;formula	C14H20BrNO4S
chebi:66589				locoracemoside C		674.60120	C29H38O18	InChI=1S/C29H38O18/c1-40-15-4-11(5-16(41-2)25(15)42-3)9-43-29-24(38)26(47-27(39)12-6-13(31)19(33)14(32)7-12)21(35)18(46-29)10-44-28-23(37)22(36)20(34)17(8-30)45-28/h4-7,17-18,20-24,26,28-38H,8-10H2,1-3H3/t17-,18-,20-,21-,22+,23-,24-,26+,28-,29-/m1/s1	MJPDNEFPKGWFBA-AWMQXIHQSA-N	COc1cc(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2O)cc(OC)c1OC	3,4,5-trimethoxybenzyl 6-O-beta-D-glucopyranosyl-3-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside	3'-O-galloyl-6'-O-beta-D-glucopyranosyl-1'-O-(3,4,5-trimethoxybenzyl)-beta-D-glucopyranoside		chebi:37576	chebi:51683		formula	C29H38O18
chebi:100947				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCCC5=CC=CC=C5	InChI=1S/C27H32N2O5/c30-16-24-26-22(14-20(33-24)15-25(31)28-12-11-17-5-2-1-3-6-17)21-13-19(9-10-23(21)34-26)29-27(32)18-7-4-8-18/h1-3,5-6,9-10,13,18,20,22,24,26,30H,4,7-8,11-12,14-16H2,(H,28,31)(H,29,32)/t20-,22-,24-,26+/m0/s1	XBPCNRNKOXKUQA-IFPZXYOKSA-N	464.554	C27H32N2O5				lincs	LSM-12320;	;formula	C27H32N2O5
chebi:75871				(S)-sarin		DYAHQFWOVKZOOW-QMMMGPOBSA-N	sarin	InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1	C4H10FO2P	isopropyl (S)-methylphosphonofluoridate	140.09320	CC(C)O[P@@](C)(F)=O	(-)-sarin	(S)-(-)-sarin		chebi:75873		cas	6171-94-4;	;wikipedia	Sarin;	;reaxys	2409983;	;formula	C4H10FO2P
chebi:28737		chebi:4542	chebi:23720		digalacturonate		C12H18O13	Digalacturonate	OC1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O	Digalacturonic acid	370.264	digalacturonate	InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6+,7-,8-,11?,12-/m0/s1	IGSYEZFZPOZFNC-LKIWRGPLSA-N		chebi:33812		cas	5894-59-7;	;pdbechem	AD0;	;kegg	G02614	C02273;	;formula	C12H18O13
chebi:104357				N-[(5R,6R,9R)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC(=CC=C4)F	FZYPJVOXNKMGKY-UDCNLSRBSA-N	InChI=1S/C28H36FN3O4/c1-18-14-32(15-20-6-5-7-22(29)12-20)19(2)17-36-25-13-23(30-27(33)21-8-9-21)10-11-24(25)28(34)31(3)16-26(18)35-4/h5-7,10-13,18-19,21,26H,8-9,14-17H2,1-4H3,(H,30,33)/t18-,19-,26+/m1/s1	497.603	C28H36FN3O4		chebi:24995		lincs	LSM-15722;	;formula	C28H36FN3O4
chebi:34135				11-Ketoetiocholanolone		3alpha-Hydroxy-11,17-dioxo-5beta-androstane	C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O	(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-quinone	IUNYGQONJQTULL-UKZLPJRTSA-N	InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1	(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione	C19H28O3	3-Hydroxyandrostane-11,17-dione	11-Oxoetiocholanolone	(3R,5R,8S,9S,10S,13S,14S)-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione	3alpha-Hydroxy-5beta-androstane-11,17-dione	5beta-Androstan-3alpha-ol-11,17-dione	(3alpha,5beta)-3-hydroxy-Androstane-11,17-dione	11-Oxoaetiocholanolone	(1S,2S,5R,7R,10S,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-14,17-dione	11-Ketoetiocholanolone	304.425				cas	739-27-5;	;kegg	C14552;	;hmdb	HMDB06031;	;pmid	12707870	14698830	12728469	15808004;	;formula	C19H28O3
chebi:107263				[5-[(2-methoxyphenoxy)methyl]-3-isoxazolyl]-(4-methyl-3-phenyl-1-piperazinyl)methanone		C23H25N3O4	407.463	InChI=1S/C23H25N3O4/c1-25-12-13-26(15-20(25)17-8-4-3-5-9-17)23(27)19-14-18(30-24-19)16-29-22-11-7-6-10-21(22)28-2/h3-11,14,20H,12-13,15-16H2,1-2H3	CN1CCN(CC1C2=CC=CC=C2)C(=O)C3=NOC(=C3)COC4=CC=CC=C4OC	DAKBXCCNKUPXRY-UHFFFAOYSA-N				lincs	LSM-18617;	;formula	C23H25N3O4
chebi:115803				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		403.516	OTDLGAQSEPTCMV-STXHMFSFSA-N	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C	C22H33N3O4	InChI=1S/C22H33N3O4/c1-14-11-23-15(2)13-29-19-10-17(24-21(26)16-6-5-7-16)8-9-18(19)22(27)25(3)12-20(14)28-4/h8-10,14-16,20,23H,5-7,11-13H2,1-4H3,(H,24,26)/t14-,15-,20-/m1/s1		chebi:24995		lincs	LSM-27260;	;formula	C22H33N3O4
chebi:49203				torcetrapib		CMSGWTNRGKRWGS-NQIIRXRSSA-N	InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1	C26H25F9N2O4	(2R,4S)-4-((3,5-bis-trifluoromethylbenzyl)methoxycarbonylamino)-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-quinoline-1-carboxylic acid ethyl ester	ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylate	600.47330	CCOC(=O)N1[C@H](CC)C[C@H](N(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(=O)OC)c2cc(ccc12)C(F)(F)F		chebi:23003		cas	262352-17-0;	;kegg	D06195;	;formula	C26H25F9N2O4
chebi:81419				kasugamycin		C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(O)=O	(1S,2R,3S,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-4-{[carboxy(imino)methyl]amino}-2,3,4,6-tetradeoxy-alpha-D-arabino-hexopyranoside	Kasumin 2L	379.36300	3-O-[2-amino-4-[(carboxyiminomethyl)amino]-2,3,4,6-tetradeoxy-alpha-D-arabino-hexopyranosyl]-D-chiro-inositol	InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/t3-,4+,5+,6-,7+,8+,9-,10+,11+,14-/m1/s1	Kasumin L	PVTHJAPFENJVNC-MHRBZPPQSA-N	C14H25N3O9				wikipedia	Kasugamycin;	;pesticides	kasugamycin;	;pdbechem	KSG;	;kegg	C17968;	;formula	C14H25N3O9;	;cas	6980-18-3;	;pmid	16998488	5883494	20512740	20477873	16998486	22820656	19187763	20923369	25131295	20512739;	;knapsack	C00018722;	;reaxys	1403823
chebi:91553				3-(2,5-dimethoxyphenyl)-6-[4-methoxy-3-(3-oxolanyloxy)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine		468.527	InChI=1S/C23H24N4O5S/c1-28-15-5-7-19(29-2)17(11-15)22-24-25-23-27(22)26-18(13-33-23)14-4-6-20(30-3)21(10-14)32-16-8-9-31-12-16/h4-7,10-11,16H,8-9,12-13H2,1-3H3	C23H24N4O5S	COC1=CC(=C(C=C1)OC)C2=NN=C3N2N=C(CS3)C4=CC(=C(C=C4)OC)OC5CCOC5	FCIZPPJLBOLIRV-UHFFFAOYSA-N				lincs	LSM-1347;	;formula	C23H24N4O5S
chebi:50820				ferrous oxide		iron(II) oxide	InChI=1S/Fe.O	iron monoxide	Eisen(II)-oxid	iron oxide	iron(2+) oxide	iron monooxide	71.84440	O=[Fe]	UQSXHKLRYXJYBZ-UHFFFAOYSA-N	FeO				cas	1345-25-1;	;gmelin	13590;	;formula	FeO
chebi:110286				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		C23H28N2O7S	476.545	InChI=1S/C23H28N2O7S/c1-25(2)22(27)12-16-11-19-18-9-14(7-8-20(18)32-23(19)21(13-26)31-16)24-33(28,29)17-6-4-5-15(10-17)30-3/h4-10,16,19,21,23-24,26H,11-13H2,1-3H3/t16-,19+,21-,23-/m0/s1	OLENBHWSUKSNPF-RZNKLVQRSA-N	CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)OC		chebi:35358		lincs	LSM-21735;	;formula	C23H28N2O7S
chebi:4744				Echimidine		C\\C=C(\\C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)[C@H]12	C20H31NO7	HRSGCYGUWHGOPY-LYHHMGRNSA-N	Echimidine	InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-/m0/s1	397.463	7-Angelyl-9-echimidinylretronecine				cas	520-68-3;	;kegg	C10299;	;knapsack	C00002085;	;formula	C20H31NO7
chebi:31719				ipriflavone		FL-113	InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3	ipriflavone	Yambolap	ipriflavonum	7-isopropoxy-3-phenyl-4H-chromen-4-one	7-isopropoxyisoflavone	280.31780	C18H16O3	7-(1-methylethoxy)-3-phenyl-4H-1-benzopyran-4-one	Iprosten	SFBODOKJTYAUCM-UHFFFAOYSA-N	CC(C)Oc1ccc2c(c1)occ(-c1ccccc1)c2=O	Osten	ipriflavona		chebi:38757	chebi:35618		wikipedia	Ipriflavone;	;lincs	LSM-5981;	;kegg	D01338;	;hmdb	HMDB32987;	;formula	C18H16O3;	;cas	35212-22-7;	;patent	DE2125245	US3833730	US3949085;	;pmid	9263615	9988779	17297162	9517377	8148667	9263610	23265084	21594876	9263607	7196240	24389340	11255425	24404906	24084576	8461568;	;reaxys	4754346
chebi:89712				3-Octen-2-one		(E)-3-Octen-2-one	(3E)-3-Octen-2-one	126.196	InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+	trans-3-Octen-2-one	C8H14O	FEMA 3416	(3E)-oct-3-en-2-one	ZCFOBLITZWHNNC-VOTSOKGWSA-N	CCCC/C=C/C(C)=O				cas	1669-44-9;	;hmdb	HMDB33547;	;pmid	21970810;	;formula	C8H14O
chebi:93762				LSM-4269		CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7	C33H38N4O6	InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3	586.679	UWKQSNNFCGGAFS-UHFFFAOYSA-N				lincs	LSM-4269;	;formula	C33H38N4O6
chebi:82481				Mannomustine dihydrochloride		InChI=1S/C10H22Cl2N2O4.2ClH/c11-1-3-13-5-7(15)9(17)10(18)8(16)6-14-4-2-12;;/h7-10,13-18H,1-6H2;2*1H/t7-,8-,9-,10-;;/m1../s1	Degranol	C10H24Cl4N2O4	GBKLAYXZNQSPBS-XYSQQLOGSA-N	378.12100	Cl.Cl.O[C@H](CNCCCl)[C@@H](O)[C@H](O)[C@H](O)CNCCCl				cas	551-74-6;	;kegg	C19441;	;formula	C10H24Cl4N2O4
chebi:121841				6-propan-2-yl-1,3-benzothiazol-2-amine		CC(C)C1=CC2=C(C=C1)N=C(S2)N	JKQDAIVDZXQKCT-UHFFFAOYSA-N	C10H12N2S	InChI=1S/C10H12N2S/c1-6(2)7-3-4-8-9(5-7)13-10(11)12-8/h3-6H,1-2H3,(H2,11,12)	192.282				lincs	LSM-33284;	;formula	C10H12N2S
chebi:16152		chebi:672	chebi:11285		1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate		1-Phosphatidyl-1D-myo-inositol 3,4-bisphosphate	C11H19O19P3R2	PtsIns(3,4)P2	548.17840	1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4'-bisphosphate)	[H][C@@](COC([*])=O)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O)OC([*])=O	PtsIns-3,4-P2	1-O-(3-sn-phosphatidyl)-1D-myo-inositol 3,4-bis(dihydrogen phosphate)		chebi:37328		kegg	C11554;	;formula	C11H19O19P3R2
chebi:124026				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide		InChI=1S/C28H43N3O6S2/c1-20-17-31(21(2)19-32)28(33)24-16-23(29(4)5)12-13-25(24)37-22(3)10-7-8-14-36-26(20)18-30(6)39(34,35)27-11-9-15-38-27/h9,11-13,15-16,20-22,26,32H,7-8,10,14,17-19H2,1-6H3/t20-,21+,22-,26+/m0/s1	581.791	ANVCKVJMNHXGBG-IMIIHFCZSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3	C28H43N3O6S2		chebi:24995		lincs	LSM-35468;	;formula	C28H43N3O6S2
chebi:78857				2,2,3,3-tetrahydroxy-2,3-dihydronaphthalene-1,4-dione		2,3-dihydro-2,2,3,3-tetrahydroxy-1,4-naphthoquinone	OC1(O)C(=O)c2ccccc2C(=O)C1(O)O	224.16690	oxoline	CWHBUPIYFIPPRI-UHFFFAOYSA-N	InChI=1S/C10H8O6/c11-7-5-3-1-2-4-6(5)8(12)10(15,16)9(7,13)14/h1-4,13-16H	C10H8O6	2,2,3,3-tetrahydroxy-2,3-dihydronaphthalene-1,4-dione	oxoline dihydrate		chebi:63734		pmid	3016268	4932223;	;formula	C10H8O6
chebi:131094				1-[(8R,9S,10S)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone		452.386	KXKKPFBBPZKNMX-ZVDOUQERSA-N	C1CCN2[C@@H](CN(C1)C(=O)CN3CCOCC3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)Br	C21H30BrN3O3	InChI=1S/C21H30BrN3O3/c22-17-5-3-16(4-6-17)21-18-13-24(7-1-2-8-25(18)19(21)15-26)20(27)14-23-9-11-28-12-10-23/h3-6,18-19,21,26H,1-2,7-15H2/t18-,19+,21-/m0/s1				lincs	LSM-42642;	;formula	C21H30BrN3O3
chebi:104138				6-chloro-N-(2-methylpropyl)-2-phenyl-1-benzopyran-4-imine		InChI=1S/C19H18ClNO/c1-13(2)12-21-17-11-19(14-6-4-3-5-7-14)22-18-9-8-15(20)10-16(17)18/h3-11,13H,12H2,1-2H3	311.806	QAIJLJNVSBGMNY-UHFFFAOYSA-N	C19H18ClNO	CC(C)CN=C1C=C(OC2=C1C=C(C=C2)Cl)C3=CC=CC=C3				lincs	LSM-15497;	;formula	C19H18ClNO
chebi:120646				1-(4-bromo-3-ethoxyphenyl)sulfonyl-3,5-dimethylpyrazole		BYKJNRBBHJHNTG-UHFFFAOYSA-N	C13H15BrN2O3S	InChI=1S/C13H15BrN2O3S/c1-4-19-13-8-11(5-6-12(13)14)20(17,18)16-10(3)7-9(2)15-16/h5-8H,4H2,1-3H3	359.240	CCOC1=C(C=CC(=C1)S(=O)(=O)N2C(=CC(=N2)C)C)Br		chebi:35358		lincs	LSM-32088;	;formula	C13H15BrN2O3S
chebi:102687				LSM-14034		581.649	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)CC(F)(F)F)C4=CC=CC=C4N2C)[C@H](C)CO	InChI=1S/C28H34F3N3O5S/c1-18-13-34(19(2)15-35)27(36)26-25(22-11-7-8-12-23(22)33(26)4)21-10-6-5-9-20(21)16-39-24(18)14-32(3)40(37,38)17-28(29,30)31/h5-12,18-19,24,35H,13-17H2,1-4H3/t18-,19-,24-/m1/s1	C28H34F3N3O5S	BZAPUCLBFKATKI-KHCICDEESA-N		chebi:46867		lincs	LSM-14034;	;formula	C28H34F3N3O5S
chebi:42229				(3S)-3-[(2S)-2-amino-3-hydroxybutyl]pyrrolidin-2-one		(3S)-3-[(2S)-2-AMINO-3-HYDROXYBUTYL]PYRROLIDIN-2-ONE	InChI=1S/C8H16N2O2/c1-5(11)7(9)4-6-2-3-10-8(6)12/h5-7,11H,2-4,9H2,1H3,(H,10,12)/t5?,6-,7-/m0/s1	C8H16N2O2	172.22480	CC(O)[C@@H](N)C[C@@H]1CCNC1=O	CXMPAAAEMQSIAK-BYRXKDITSA-N	(3S)-3-[(2S)-2-amino-3-hydroxybutyl]pyrrolidin-2-one		chebi:74223		pdbechem	ECQ;	;formula	C8H16N2O2
chebi:130586				LSM-42135		ARXXSDYOSSAWCH-YYWHXJBOSA-N	InChI=1S/C23H31N3O5/c1-25-12-10-17-7-9-20(29-3)21(31-17)15-30-19-8-6-16(14-24)13-18(19)23(28)26(2)11-4-5-22(25)27/h6,8,13,17,20-21H,4-5,7,9-12,15H2,1-3H3/t17-,20-,21-/m0/s1	C23H31N3O5	429.510	CN1CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC		chebi:24995		lincs	LSM-42135;	;formula	C23H31N3O5
chebi:78363				D-keto-manno-heptulose		C7H14O7	HSNZZMHEPUFJNZ-QMTIVRBISA-N	InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7+/m1/s1	210.18190	(3S,4S,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)CO				formula	C7H14O7
chebi:124603				1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyanilino)-oxomethyl]amino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	555.667	QVUYTBQNGWGTGS-DYLHXGEVSA-N	InChI=1S/C29H41N5O6/c1-18(2)30-29(38)33(5)16-26-19(3)15-34(20(4)17-35)27(36)14-21-13-23(9-12-25(21)40-26)32-28(37)31-22-7-10-24(39-6)11-8-22/h7-13,18-20,26,35H,14-17H2,1-6H3,(H,30,38)(H2,31,32,37)/t19-,20-,26-/m0/s1	C29H41N5O6				lincs	LSM-36045;	;formula	C29H41N5O6
chebi:110935				1-(4-fluorophenyl)-3-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		QNMRQELCDYNENZ-RBZJZWSTSA-N	C29H41FN4O5	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC	544.659	InChI=1S/C29H41FN4O5/c1-19-17-34(20(2)18-35)28(36)25-15-24(33-29(37)32-23-10-8-22(30)9-11-23)12-13-26(25)39-21(3)7-5-6-14-38-27(19)16-31-4/h8-13,15,19-21,27,31,35H,5-7,14,16-18H2,1-4H3,(H2,32,33,37)/t19-,20+,21-,27+/m1/s1		chebi:24995		lincs	LSM-22379;	;formula	C29H41FN4O5
chebi:26279				propan-1-ols		propan-1-ols		chebi:15734		
chebi:58488				3-epi-3-hydroxymugineate(2-)		QPIOQLJXMZWNFJ-LJASKYJCSA-L	(2S,3S)-1-[(2S,3S)-3-carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]ammonio}-2-hydroxypropyl]-3-hydroxyazetidine-2-carboxylate	InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/p-2/t5-,6-,7-,8-,9-/m0/s1	334.27930	O[C@@H](CN1C[C@H](O)[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O	3-epihydroxymugineate	C12H18N2O9		chebi:35753		formula	C12H18N2O9
chebi:6760				mepivacaine hydrochloride		282.80900	1-methyl-2',6'-pipecoloxylidide monohydrochloride	RETIMRUQNCDCQB-UHFFFAOYSA-N	C15H23ClN2O	mepivacaine HCl	(1-methyl-DL-piperidine-2-carboxylic acid)-2,6-dimethylanilide hydrochloride	Cl.CN1CCCCC1C(=O)Nc1c(C)cccc1C	(+-)-1-methyl-2',6'-pipecoloxylidide monohydrochloride	1-methyl-2',6'-pipecoloxylidide hydrochloride	InChI=1S/C15H22N2O.ClH/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3;/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18);1H	N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide hydrochloride (1:1)		chebi:48592		cas	1722-62-9;	;beilstein	3734352;	;kegg	D00738;	;formula	C15H23ClN2O;	;drugbank	DB00961
chebi:128397				1-[(2S,3R)-6-acetyl-2-(hydroxymethyl)-3-[4-(2-methylphenyl)phenyl]-1,6-diazaspiro[3.3]heptan-1-yl]-2-cyclopropylethanone		InChI=1S/C26H30N2O3/c1-17-5-3-4-6-22(17)20-9-11-21(12-10-20)25-23(14-29)28(24(31)13-19-7-8-19)26(25)15-27(16-26)18(2)30/h3-6,9-12,19,23,25,29H,7-8,13-16H2,1-2H3/t23-,25-/m1/s1	418.529	YFWUDGWAZBUJGR-ILBGXUMGSA-N	C26H30N2O3	CC1=CC=CC=C1C2=CC=C(C=C2)[C@@H]3[C@H](N(C34CN(C4)C(=O)C)C(=O)CC5CC5)CO				lincs	LSM-39952;	;formula	C26H30N2O3
chebi:681850				conivaptan		InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)	IKENVDNFQMCRTR-UHFFFAOYSA-N	Conivaptan	498.57440	Cc1nc2CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-c2[nH]1	C32H26N4O2	conivaptan	4'-((4,5-dihydro-2-methylimidazo(4,5-d)(1)benzazepin-6(1H)-yl)carbonyl)-2-biphenylcarboxanilide	N-{4-[(2-methyl-4,5-dihydroimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl}biphenyl-2-carboxamide				wikipedia	Conivaptan;	;beilstein	8658375;	;kegg	D07748;	;formula	C32H26N4O2;	;cas	210101-16-9;	;drugbank	DB00872;	;pmid	20070106
chebi:26106				phylloquinones		phylloquinones		chebi:26127	chebi:26255		
chebi:105097				3-[5-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-1,3,4-oxadiazol-2-yl]-1-benzopyran-2-one		IRRLKSXIUAJKJM-UHFFFAOYSA-N	InChI=1S/C23H17N3O3/c1-14-12-18(15(2)26(14)17-9-4-3-5-10-17)21-24-25-22(29-21)19-13-16-8-6-7-11-20(16)28-23(19)27/h3-13H,1-2H3	CC1=CC(=C(N1C2=CC=CC=C2)C)C3=NN=C(O3)C4=CC5=CC=CC=C5OC4=O	383.400	C23H17N3O3				lincs	LSM-16460;	;formula	C23H17N3O3
chebi:86154				bromocresol purple		ABIUHPWEYMSGSR-UHFFFAOYSA-N	3,3-bis(3-bromo-4-hydroxy-5-methylphenyl)-2,1lambda(6)-benzoxathiole-1,1(3H)-dione	5',5"-dibromo-o-cresolsulfophthalein	HSDB 7729	Cc1cc(cc(Br)c1O)C1(OS(=O)(=O)c2ccccc12)c1cc(C)c(O)c(Br)c1	InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3	C21H16Br2O5S	540.22200		chebi:38094		wikipedia	Bromocresol_purple;	;cas	115-40-2;	;reaxys	359618;	;formula	C21H16Br2O5S;	;pmid	25436239	25673775	25660095	24709253
chebi:38889				tetraborate(2-)		[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2	B4H4O9	191.27036	InChI=1S/B4H4O9/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3/h5-8H/q-2	[B4O5(OH)4](2-)	1,3,5,7-tetrahydroxybicyclo[3.3.1]tetraboroxane-1,5-diide	SNWLUPCUVMABOY-UHFFFAOYSA-N				gmelin	306362;	;formula	B4H4O9
chebi:77355				1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate		(2R)-1-(hexadecyloxy)-3-(phosphonooxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	1-hexadecyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphate	PA(O-16:0/20:4(5Z,8Z,11Z,14Z))	InChI=1S/C39H71O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(40)46-38(37-45-47(41,42)43)36-44-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,38H,3-10,12,14-16,18,20,23-25,27,29-37H2,1-2H3,(H2,41,42,43)/b13-11-,19-17-,22-21-,28-26-/t38-/m1/s1	1-hexadecyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycero-3-phosphate	C39H71O7P	AWCDTVVTUFGJRU-JVFFOJBASA-N	CCCCCCCCCCCCCCCCOC[C@H](COP(O)(O)=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	1-hexadecyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphate	682.95060		chebi:37296		formula	C39H71O7P;	;lipid_maps_instance	LMGP10020092
chebi:119374				LSM-30823		C30H35N3O4	501.618	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO	ZZJDSLIFIRXZTN-TYPXCFOJSA-N	InChI=1S/C30H35N3O4/c1-21-17-33(22(2)19-34)29(35)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-37-28(21)18-32(3)30(36)31-24-12-5-4-6-13-24/h4-16,21-22,28,34H,17-20H2,1-3H3,(H,31,36)/t21-,22+,28-/m0/s1				lincs	LSM-30823;	;formula	C30H35N3O4
chebi:72042				phosphatidylserine 28:6(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	C34H53NO10P	phosphatidylserine(28:6)	666.7591	PS 28:6	PS(28:6)		chebi:57262		formula	C34H53NO10P
chebi:87784				GR 65630		C16H17N3O	267.326	GR65630	QZNZJWLUNDXZQA-UHFFFAOYSA-N	3-(4-methyl-1H-imidazol-5-yl)-1-(1-methyl-1H-indol-3-yl)propan-1-one	InChI=1S/C16H17N3O/c1-11-14(18-10-17-11)7-8-16(20)13-9-19(2)15-6-4-3-5-12(13)15/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)	3-(5-Methyl-1H-imidazol-4-yl)-1-(1-methyl-1H-indol-3-yl)-1-propanone	GR-65630	C(CCC=1N=CNC1C)(=O)C2=CN(C3=C2C=CC=C3)C		chebi:76224		cas	117186-80-8;	;reaxys	6656966;	;formula	C16H17N3O
chebi:115778				4-fluoro-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		GLKVRACLSULUNI-DGGJZMOXSA-N	InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-11-10-20(27-24(30)18-6-8-19(26)9-7-18)12-21(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23+/m1/s1	457.539	C25H32FN3O4	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-27235;	;formula	C25H32FN3O4
chebi:75955				copper(II) oxide		cupric oxide	CuO	Cu(II) oxide	[O--].[Cu++]	79.54500	copper oxide	InChI=1S/Cu.O/q+2;-2	KKCXRELNMOYFLS-UHFFFAOYSA-N				wikipedia	Copper(II)_oxide;	;cas	1344-70-3;	;reaxys	8128137;	;formula	CuO
chebi:105319				4-(dipropylsulfamoyl)-N-[5-[(methylthio)methyl]-1,3,4-oxadiazol-2-yl]benzamide		C17H24N4O4S2	CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)NC2=NN=C(O2)CSC	412.530	HVLKDJSIDWXBSW-UHFFFAOYSA-N	InChI=1S/C17H24N4O4S2/c1-4-10-21(11-5-2)27(23,24)14-8-6-13(7-9-14)16(22)18-17-20-19-15(25-17)12-26-3/h6-9H,4-5,10-12H2,1-3H3,(H,18,20,22)		chebi:35358		lincs	LSM-16682;	;formula	C17H24N4O4S2
chebi:3942				Cucurbitacin C		InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23+,26+,29+,30-,31+,32+/m1/s1	560.720	C32H48O8	DGIGXLXLGBAJJN-TUOUHCSQSA-N	Cucurbitacin C	CC(=O)OC(C)(C)\\C=C\\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C				cas	5988-76-1;	;kegg	C08795;	;knapsack	C00003684;	;formula	C32H48O8
chebi:125106				cyclopentyl-[(1S,5R)-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone		InChI=1S/C21H24N4O/c26-21(16-3-1-2-4-16)25-11-18-20(19(12-25)24-18)15-7-5-14(6-8-15)17-9-22-13-23-10-17/h5-10,13,16,18-20,24H,1-4,11-12H2/t18-,19+,20?	JXWNPIBCTGNAKK-YOFSQIOKSA-N	C1CCC(C1)C(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CN=CN=C5	C21H24N4O	348.442				lincs	LSM-36568;	;formula	C21H24N4O
chebi:1945				4-p-coumaroylquinic acid		O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1)C(O)=O	(1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid	InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23,15(21)22)8-12(14)19/h1-6,11-12,14,17-19,23H,7-8H2,(H,21,22)/t11-,12-,14-,16+/m1/s1	C16H18O8	338.30930	XWRHBGVVCOSNKO-NCZKRNLISA-N		chebi:36087	chebi:36123		cas	93451-44-6;	;kegg	C10441;	;knapsack	C00002730;	;reaxys	2706509;	;formula	C16H18O8
chebi:120551				2-(4-fluorophenyl)-N-[1-(4-fluorophenyl)ethylideneamino]acetamide		CC(=NNC(=O)CC1=CC=C(C=C1)F)C2=CC=C(C=C2)F	SYIFGDWFDQJKCT-UHFFFAOYSA-N	InChI=1S/C16H14F2N2O/c1-11(13-4-8-15(18)9-5-13)19-20-16(21)10-12-2-6-14(17)7-3-12/h2-9H,10H2,1H3,(H,20,21)	288.293	C16H14F2N2O		chebi:22160		lincs	LSM-31994;	;formula	C16H14F2N2O
chebi:97618				3-methoxy-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		455.548	InChI=1S/C25H33N3O5/c1-16-13-26-17(2)15-33-22-10-9-19(12-21(22)25(30)28(3)14-23(16)32-5)27-24(29)18-7-6-8-20(11-18)31-4/h6-12,16-17,23,26H,13-15H2,1-5H3,(H,27,29)/t16-,17+,23+/m0/s1	OOHQDHOXZWVAAU-YGKZAACZSA-N	C25H33N3O5	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-8997;	;formula	C25H33N3O5
chebi:130215				1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(2-pyridinyl)ethanone		445.597	C28H35N3O2	InChI=1S/C28H35N3O2/c1-21(2)8-7-9-22-11-13-23(14-12-22)28-25-19-30(16-5-6-17-31(25)26(28)20-32)27(33)18-24-10-3-4-15-29-24/h3-4,10-15,21,25-26,28,32H,5-6,8,16-20H2,1-2H3/t25-,26-,28+/m1/s1	CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CC=CC=N4	XSUKZVLFZXUSSS-GTNKKZTPSA-N				lincs	LSM-41764;	;formula	C28H35N3O2
chebi:131781				vibsanin B		vibsanine B	C25H36O5	(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4,11-dimethyl-4-(4-methylpent-3-en-1-yl)-8-oxocycloundeca-2,6,9-trien-1-yl 3-methylbut-2-enoate	InChI=1S/C25H36O5/c1-18(2)8-7-12-24(5)13-9-20(17-26)21(27)10-15-25(6,29)22(11-14-24)30-23(28)16-19(3)4/h8-11,14-16,22,26,29H,7,12-13,17H2,1-6H3/b14-11+,15-10+,20-9-/t22-,24+,25-/m1/s1	C1=CC(C(=CC[C@@](C=C[C@]([C@@]1(O)C)(OC(=O)C=C(C)C)[H])(CCC=C(C)C)C)CO)=O	GYXPHGPELZUVGI-QYGPLFBNSA-N	416.551		chebi:51689	chebi:36130	chebi:26878		reaxys	7831954;	;formula	C25H36O5
chebi:109012				6-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]methyl]-N2-(3-methylphenyl)-1,3,5-triazine-2,4-diamine		XJSZPZODEYGCDW-UHFFFAOYSA-N	CC1=CC(=CC=C1)NC2=NC(=NC(=N2)N)CN3CCN(CC3)CC4=CC5=C(C=C4)OCO5	433.507	C23H27N7O2	InChI=1S/C23H27N7O2/c1-16-3-2-4-18(11-16)25-23-27-21(26-22(24)28-23)14-30-9-7-29(8-10-30)13-17-5-6-19-20(12-17)32-15-31-19/h2-6,11-12H,7-10,13-15H2,1H3,(H3,24,25,26,27,28)				lincs	LSM-20410;	;formula	C23H27N7O2
chebi:84029				14,15-DHET(1-)		CCCCCC(O)C(O)C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O	C20H33O4	337.47420	14,15-DiHETrE(1-)	SYAWGTIVOGUZMM-ILYOTBPNSA-M	(5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate	InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/p-1/b6-4-,9-7-,13-10-	14,15-dihydroxy-(5Z,8Z,11Z)-eicosatrienoate		chebi:62937	chebi:57560	chebi:131871		formula	C20H33O4
chebi:102349				3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R,3S)-3-methoxy-2-methyl-4-[methyl-[(1-methyl-4-imidazolyl)sulfonyl]amino]butyl]urea		C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)S(=O)(=O)C2=CN(C=N2)C)OC	485.575	C21H32FN5O5S	APPCZAALLCDYNG-GPMSIDNRSA-N	InChI=1S/C21H32FN5O5S/c1-15(19(32-5)11-26(4)33(30,31)20-12-25(3)14-23-20)10-27(16(2)13-28)21(29)24-18-8-6-17(22)7-9-18/h6-9,12,14-16,19,28H,10-11,13H2,1-5H3,(H,24,29)/t15-,16-,19-/m1/s1				lincs	LSM-13701;	;formula	C21H32FN5O5S
chebi:9107				senecionine		335.39484	HKODIGSRFALUTA-JTLQZVBZSA-N	InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1	Senecionin	12-hydroxysenecionan-11,16-dione	C18H25NO5	aureine	[H]\\C(C)=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@]([H])(OC1=O)[C@@]23[H]	Senecionine		chebi:25000	chebi:26878		cas	130-01-8;	;kegg	C06176;	;formula	C18H25NO5;	;beilstein	934445	8162955	94450;	;pmid	17260281	15202562	21710732;	;knapsack	C00002116;	;reaxys	94450
chebi:125649				N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)thio]acetamide		InChI=1S/C22H18N4O2S3/c1-13-7-8-15-17(11-13)31-21(23-15)25-18(27)12-30-22-24-16-9-10-29-19(16)20(28)26(22)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,23,25,27)	CC1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NC4=C(C(=O)N3C5=CC=CC=C5)SCC4	C22H18N4O2S3	WRKPZSMRWPJJDH-UHFFFAOYSA-N	466.603				lincs	LSM-37210;	;formula	C22H18N4O2S3
chebi:113775				1-[[(2R,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C22H36N4O4/c1-14(2)23-22(29)25(7)12-19-15(3)11-26(16(4)13-27)21(28)17-9-8-10-18(24(5)6)20(17)30-19/h8-10,14-16,19,27H,11-13H2,1-7H3,(H,23,29)/t15-,16+,19-/m0/s1	C22H36N4O4	XZXNUYDCQDAXAA-FCEWJHQRSA-N	420.546	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO		chebi:23665		lincs	LSM-25207;	;formula	C22H36N4O4
chebi:8115				Phomenone		Phomenone	InChI=1S/C15H20O4/c1-8(7-16)15-12(18)6-10-4-5-11(17)9(2)14(10,3)13(15)19-15/h6,9,11,13,16-17H,1,4-5,7H2,2-3H3/t9-,11+,13+,14+,15-/m0/s1	C[C@H]1[C@H](O)CCC2=CC(=O)[C@@]3(O[C@@H]3[C@]12C)C(=C)CO	264.317	C15H20O4	WKZMDQXEUJZALS-OANMRLRGSA-N				cas	55785-58-5;	;kegg	C09708;	;knapsack	C00003171;	;formula	C15H20O4
chebi:47631				GS-8373		GS-8373	({4-[(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl]phenoxy}methyl)phosphonic acid	C29H41N2O12PS	[H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCP(O)(O)=O)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1	InChI=1S/C29H41N2O12PS/c1-19(2)15-31(45(37,38)23-10-8-21(39-3)9-11-23)16-26(32)25(14-20-4-6-22(7-5-20)42-18-44(34,35)36)30-29(33)43-27-17-41-28-24(27)12-13-40-28/h4-11,19,24-28,32H,12-18H2,1-3H3,(H,30,33)(H2,34,35,36)/t24-,25-,26+,27-,28+/m0/s1	672.68188	({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONIC ACID	VGMTVMSJTCIQMF-AJIIGFCHSA-N		chebi:35358	chebi:23003		pdbechem	QFI;	;pmid	16979654;	;formula	C29H41N2O12PS
chebi:125022				(1R,5S)-N-cyclohexyl-7-[4-(2-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide		C25H31N3O	CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)NC5CCCCC5	389.534	YCBKEELBFOOCQV-VSGJHWFKSA-N	InChI=1S/C25H31N3O/c1-17-7-5-6-10-21(17)18-11-13-19(14-12-18)24-22-15-28(16-23(24)27-22)25(29)26-20-8-3-2-4-9-20/h5-7,10-14,20,22-24,27H,2-4,8-9,15-16H2,1H3,(H,26,29)/t22-,23+,24?				lincs	LSM-36484;	;formula	C25H31N3O
chebi:34531				Alphaxolone		DUHUCHOQIDJXAT-OLVMNOGESA-N	332.478	C21H32O3	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1	Alphaxolone	Alfaxalone				cas	23930-19-0;	;lincs	LSM-2922;	;kegg	C13803;	;formula	C21H32O3
chebi:29505				A47934		A-47934 Antibiotic	(1S,2R,19S,22R,34S,37R,40R,52R)-22-amino-5,15,43-trichloro-2,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-26-(sulfooxy)-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2(3,6).2(14,17).2(19,34).1(8,12).1(23,27).1(29,33).1(41,45).0(10,37).0(46,51)]hexahexaconta-3,5,8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid	A47934	Antibiotic A 47934	N[C@@H]1c2ccc(OS(O)(=O)=O)c(Oc3cc(O)cc(c3)[C@@H]3NC(=O)[C@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@@H](NC7=O)C(O)=O)c5O)c(Cl)c4)NC1=O)c2	InChI=1S/C58H44Cl3N7O21S/c59-31-7-20-1-4-36(31)87-40-15-25-16-41(51(40)74)88-37-5-3-22(12-32(37)60)49(72)48-57(80)67-47(58(81)82)29-18-27(70)19-35(71)42(29)30-11-24(13-33(61)50(30)73)45(56(79)68-48)65-55(78)46(25)66-54(77)44-23-9-26(69)17-28(10-23)86-39-14-21(2-6-38(39)89-90(83,84)85)43(62)53(76)63-34(8-20)52(75)64-44/h1-7,9-19,34,43-49,69-74H,8,62H2,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,80)(H,68,79)(H,81,82)(H,83,84,85)/t34-,43+,44-,45+,46+,47+,48-,49+/m0/s1	C58H44Cl3N7O21S	HRGFAEUWEMDRRZ-RIZHWKQXSA-N	1313.42800		chebi:37919	chebi:24533	chebi:25903	chebi:37407		kegg	C12016;	;formula	C58H44Cl3N7O21S;	;cas	90039-80-8;	;patent	US4537879	US4462942	US4880735	EP0100605	US4659660;	;pmid	3793622	12060705	17884639	3124730	17329243;	;knapsack	C00017818;	;metacyc	CPD-15750
chebi:115565				3-(4-fluorophenyl)-6-(1-pyrrolidinyl)-[1,2,4]triazolo[4,3-b]pyridazine		C1CCN(C1)C2=NN3C(=NN=C3C4=CC=C(C=C4)F)C=C2	InChI=1S/C15H14FN5/c16-12-5-3-11(4-6-12)15-18-17-13-7-8-14(19-21(13)15)20-9-1-2-10-20/h3-8H,1-2,9-10H2	283.304	C15H14FN5	IKGYBPKBZSTEQA-UHFFFAOYSA-N				lincs	LSM-27022;	;formula	C15H14FN5
chebi:105573				3-methyl-2-benzofurancarboxylic acid [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxo-5-pyrimidinyl]-2-oxoethyl] ester		ATZFJFSDKLYBSV-UHFFFAOYSA-N	C21H23N3O6	413.425	CC1=C(OC2=CC=CC=C12)C(=O)OCC(=O)C3=C(N(C(=O)N(C3=O)C)CC(C)C)N	InChI=1S/C21H23N3O6/c1-11(2)9-24-18(22)16(19(26)23(4)21(24)28)14(25)10-29-20(27)17-12(3)13-7-5-6-8-15(13)30-17/h5-8,11H,9-10,22H2,1-4H3				lincs	LSM-16936;	;formula	C21H23N3O6
chebi:28759		chebi:3036		3-oxo-3-phenylpropionic acid		164.15802	InChI=1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)	benzoylacetic acid	C9H8O3	OC(=O)CC(=O)c1ccccc1	HXUIDZOMTRMIOE-UHFFFAOYSA-N	3-keto-3-phenylpropionic acid	3-oxo-3-phenylpropanoic acid		chebi:47881		cas	614-20-0;	;beilstein	2207336;	;kegg	C07114;	;gmelin	2058740;	;formula	C9H8O3
chebi:95186				(2S,3R,4R,5S)-4-amino-2-[(3R,4R,6R)-4,6-diamino-3-[[(2S,3R,5S)-3-amino-6-(aminomethyl)-5-hydroxy-2-oxanyl]oxy]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol		467.515	InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6-,7-,8+,9?,10?,11-,12-,13-,14?,15-,16?,17+,18-/m1/s1	C18H37N5O9	C1[C@H]([C@H](C(C([C@@H]1N)O[C@@H]2[C@@H]([C@@H]([C@@H](C(O2)CO)O)N)O)O)O[C@H]3[C@@H](C[C@@H](C(O3)CN)O)N)N	NLVFBUXFDBBNBW-VUXCNSMXSA-N				lincs	LSM-6467;	;formula	C18H37N5O9
chebi:47948				alpha-D-fructuronic acid		alpha-D-fructofuranuronic acid	OC[C@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	PTCIWUZVDIQTOW-SYXVZTBSSA-N	194.13940	C6H10O7	InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6+/m1/s1	beta-D-lyxo-hex-5-ulofuranosonic acid		chebi:4126		beilstein	7166676;	;formula	C6H10O7
chebi:6927				Microhelenin C		InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11-14,16-17H,9H2,1-5H3/b10-6+/t11-,12+,13+,14-,16-,17+,20+/m1/s1	Microhelenin C	KUPPZVXLWANEJJ-YFVRYKHXSA-N	C20H26O5	346.418	C\\C=C(/C)C(=O)O[C@H]1[C@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C)OC(=O)[C@H]2C		chebi:37667		cas	63569-07-3;	;kegg	C09509;	;knapsack	C00003330;	;formula	C20H26O5
chebi:131863				docosanoid				chebi:26208		
chebi:16444		chebi:11495	chebi:983	chebi:19433		2-acetyllactic acid		InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)	C5H8O4	CC(=O)C(C)(O)C(O)=O	132.11462	2-Acetolactate	NMDWGEGFJUBKLB-UHFFFAOYSA-N	2-hydroxy-2-methyl-3-oxobutanoic acid		chebi:49302	chebi:47881		kegg	C00900;	;knapsack	C00019658;	;formula	C5H8O4
chebi:77586				tosufloxacin(1+)		[NH3+]C1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F	InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)/p+1	(+-)-tosufloxacin(1+)	WUWFMDMBOJLQIV-UHFFFAOYSA-O	C19H16F3N4O3	rac-1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium	rac-tosufloxacin(1+)	405.35000	racemic tosufloxacin(1+)	(RS)-tosufloxacin(1+)				formula	C19H16F3N4O3
chebi:48450				2-fluoro-N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide		InChI=1S/C16H18FNO3/c1-21-13-6-5-11-3-2-4-14(15(11)7-13)12(10-19)9-18-16(20)8-17/h2-7,12,19H,8-10H2,1H3,(H,18,20)/t12-/m0/s1	C16H18FNO3	[H][C@@](CO)(CNC(=O)CF)c1cccc2ccc(OC)cc12	291.31746	N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]-2-fluoroacetamide	2-fluoro-N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthalen-1-yl)propyl]acetamide	UABQHOOBSITMAZ-LBPRGKRZSA-N	2-fluoro-N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphtyl)propyl]acetamide		chebi:48448		patent	EP1873139;	;formula	C16H18FNO3
chebi:31336				calcium glycerophosphate		1,2,3-Propanetriol, mono(dihydrogen phosphate) calcium salt	UHHRFSOMMCWGSO-UHFFFAOYSA-L	beta-glycerophosphoric acid calcium salt	[Ca++].OCC(CO)OP([O-])([O-])=O	210.13600	C3H7CaO6P	Calcium beta-glycerophosphate	calcium 1,3-dihydroxypropan-2-yl phosphate	InChI=1S/C3H9O6P.Ca/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2	1,2,3-Propanetriol, mono(dihydrogen phosphate), calcium salt	Calcium Glycerophosphate	calcium beta-glycerophosphate				cas	27214-00-2;	;kegg	D01488	C12935;	;reaxys	3744916;	;formula	C3H7CaO6P
chebi:98083				N-[(4R,7S,8S)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C27H43N3O4/c1-6-9-26(31)28-22-12-13-24-23(14-22)27(32)29(4)17-25(33-5)19(2)15-30(20(3)18-34-24)16-21-10-7-8-11-21/h12-14,19-21,25H,6-11,15-18H2,1-5H3,(H,28,31)/t19-,20+,25+/m0/s1	VSOIFNIWZGPCNV-WZOHSFFVSA-N	C27H43N3O4	473.649	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3CCCC3)C		chebi:24995		lincs	LSM-9462;	;formula	C27H43N3O4
chebi:84909				12-methyltridecan-1-ol		214.38740	CC(C)CCCCCCCCCCCO	C14H30O	12-methyltridecan-1-ol	InChI=1S/C14H30O/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h14-15H,3-13H2,1-2H3	ZXUOFCUEFQCKKH-UHFFFAOYSA-N		chebi:77396		cas	21987-21-3;	;reaxys	1742721;	;formula	C14H30O
chebi:65941				6-O-galloyl-beta-D-glucose		O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O	C13H16O10	VGVDLJNNDOFWKT-JEUROIALSA-N	6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose	332.26010	InChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2/t7-,9-,10+,11-,13-/m1/s1		chebi:37576	chebi:24183		pmid	7513748;	;formula	C13H16O10;	;reaxys	3068868
chebi:29795				trioxidonitrate(.2-)		InChI=1S/NO3/c2-1(3)4/q-2	[NO3](.2-)	NO3	62.00494	NO3(.2-)	trioxidonitrate(.2-)	PECLLBJJEJZJSM-UHFFFAOYSA-N	[O]N([O-])[O-]				formula	NO3
chebi:88171				brilliant cresyl blue(1+)		BLHDDVBOZWVKFO-UHFFFAOYSA-N	C1=2C=CC(=CC1=[O+]C3=C(N2)C=C(C(=C3)N)C)N(CC)CC	282.361	C17H20N3O	3-amino-7-(diethylamino)-2-methylphenoxazin-5-ium	brilliant cresyl blue(1+) cation	InChI=1S/C17H20N3O/c1-4-20(5-2)12-6-7-14-16(9-12)21-17-10-13(18)11(3)8-15(17)19-14/h6-10H,4-5,18H2,1-3H3/q+1				formula	C17H20N3O
chebi:25115				malate		malate anion	malic acid anion	malates		chebi:35693		formula	
chebi:113053				1-(2-methoxyphenyl)-3-(2-pyridinyl)thiourea		InChI=1S/C13H13N3OS/c1-17-11-7-3-2-6-10(11)15-13(18)16-12-8-4-5-9-14-12/h2-9H,1H3,(H2,14,15,16,18)	BHHLCPFNFSARSO-UHFFFAOYSA-N	COC1=CC=CC=C1NC(=S)NC2=CC=CC=N2	C13H13N3OS	259.328				lincs	LSM-24463;	;formula	C13H13N3OS
chebi:73427				Asn-Tyr		L-asparaginyl-L-tyrosine	L-Asn-L-Tyr	NY	InChI=1S/C13H17N3O5/c14-9(6-11(15)18)12(19)16-10(13(20)21)5-7-1-3-8(17)4-2-7/h1-4,9-10,17H,5-6,14H2,(H2,15,18)(H,16,19)(H,20,21)/t9-,10-/m0/s1	295.29120	N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	FYRVDDJMNISIKJ-UWVGGRQHSA-N	C13H17N3O5	N-Y		chebi:46761		hmdb	HMDB28743;	;reaxys	6343016;	;formula	C13H17N3O5
chebi:117810				N-[(3R,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		MOSVBDAIGOGSPE-SEAFADMZSA-N	InChI=1S/C30H51N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h14-15,17,22-25,29,31,34H,6-13,16,18-21H2,1-5H3/t22-,23+,24+,29-/m0/s1	581.810	C30H51N3O6S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CCCCC3		chebi:24995		lincs	LSM-29259;	;formula	C30H51N3O6S
chebi:81487				Isobergapten		C12H8O4	AJSPSRWWZBBIOR-UHFFFAOYSA-N	216.18950	InChI=1S/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3	COc1cc2occc2c2oc(=O)ccc12				cas	482-48-4;	;lincs	LSM-20952;	;kegg	C18082;	;formula	C12H8O4
chebi:62556				alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-D-Manp		alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose	DFKPJBWUFOESDV-JCFPIJKISA-N	(Man)4	OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-D-Man	InChI=1S/C24H42O21/c25-1-5-9(26)14(31)18(35)22(43-5)40-3-7-11(28)16(33)20(37)24(45-7)41-4-8-12(29)15(32)19(36)23(44-8)39-2-6-10(27)13(30)17(34)21(38)42-6/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22+,23+,24+/m1/s1	alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-D-mannose	666.57770	C24H42O21				kegg	G08039;	;pmid	8898075;	;formula	C24H42O21
chebi:122396				N-[(2S,3R,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide		InChI=1S/C20H21FN4O4/c21-15-4-2-1-3-13(15)10-24-19(27)9-14-5-6-16(18(12-26)29-14)25-20(28)17-11-22-7-8-23-17/h1-8,11,14,16,18,26H,9-10,12H2,(H,24,27)(H,25,28)/t14-,16+,18+/m0/s1	C20H21FN4O4	BFDDYBZFCVNWOI-YXJHDRRASA-N	400.404	C1=CC=C(C(=C1)CNC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=NC=CN=C3)F		chebi:37622		lincs	LSM-33839;	;formula	C20H21FN4O4
chebi:129325				(1S)-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-methoxy-1'-(4-oxanylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		509.598	C27H35N5O5	CC1=C(C(=NO1)C)NC(=O)N2CC3(CN(C3)CC4CCOCC4)C5=C([C@H]2CO)NC6=C5C=CC(=C6)OC	InChI=1S/C27H35N5O5/c1-16-24(17(2)37-30-16)29-26(34)32-15-27(13-31(14-27)11-18-6-8-36-9-7-18)23-20-5-4-19(35-3)10-21(20)28-25(23)22(32)12-33/h4-5,10,18,22,28,33H,6-9,11-15H2,1-3H3,(H,29,34)/t22-/m1/s1	VHGYWENKJQVQTR-JOCHJYFZSA-N				lincs	LSM-40876;	;formula	C27H35N5O5
chebi:93736				2-[[2-(4-methoxyanilino)-4-pyrimidinyl]amino]ethanol		C13H16N4O2	COC1=CC=C(C=C1)NC2=NC=CC(=N2)NCCO	LKBSMPFEKIBRGC-UHFFFAOYSA-N	InChI=1S/C13H16N4O2/c1-19-11-4-2-10(3-5-11)16-13-15-7-6-12(17-13)14-8-9-18/h2-7,18H,8-9H2,1H3,(H2,14,15,16,17)	260.292		chebi:51683		lincs	LSM-4235;	;formula	C13H16N4O2
chebi:85843				triacylglycerol 56:3		TAG(56:3)	C59H108O6	[*]C(=O)OCC(COC([*])=O)OC([*])=O	913.4852	TG(56:3)		chebi:17855		formula	C59H108O6
chebi:92906				N-[1-[(cyclohexylamino)-oxomethyl]cyclohexyl]-N-(2-furanylmethyl)-2-pyridinecarboxamide		C24H31N3O3	409.522	InChI=1S/C24H31N3O3/c28-22(21-13-5-8-16-25-21)27(18-20-12-9-17-30-20)24(14-6-2-7-15-24)23(29)26-19-10-3-1-4-11-19/h5,8-9,12-13,16-17,19H,1-4,6-7,10-11,14-15,18H2,(H,26,29)	LKMUXDJRCIBCRA-UHFFFAOYSA-N	C1CCC(CC1)NC(=O)C2(CCCCC2)N(CC3=CC=CO3)C(=O)C4=CC=CC=N4				lincs	LSM-3152;	;formula	C24H31N3O3
chebi:35596		chebi:8635	chebi:18460		(+)-pulegone		(+)-Pulegone	152.23344	NZGWDASTMWDZIW-MRVPVSSYSA-N	(1R)-(+)-p-Menth-4(8)-en-3-one	(5R)-5-methyl-2-(propan-2-ylidene)cyclohexan-1-one	(+)-(R)-Pulegone	C10H16O	(R)-pulegone	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1	Pulegone	d-Pulegone	1beta-p-menth-4(8)-en-3-one	(5R)-2-isopropylidene-5-methylcyclohexanone	C[C@@H]1CCC(C(=O)C1)=C(C)C		chebi:26381		kegg	C09893;	;formula	C10H16O;	;lipid_maps_instance	LMPR0102090025;	;cas	89-82-7;	;reaxys	3588094;	;knapsack	C00000827
chebi:19422				2-L-bromohistidine		234.05100	NLVOWJVMOQAYDW-BYPYZUCNSA-N	N[C@@H](Cc1c[nH]c(Br)n1)C(O)=O	InChI=1S/C6H8BrN3O2/c7-6-9-2-3(10-6)1-4(8)5(11)12/h2,4H,1,8H2,(H,9,10)(H,11,12)/t4-/m0/s1	C6H8BrN3O2		chebi:22930	chebi:84076	chebi:83822		cas	126663-36-3;	;formula	C6H8BrN3O2
chebi:111880				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		483.604	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C	InChI=1S/C26H37N5O4/c1-6-7-25(32)29-21-8-9-23-22(10-21)26(33)30(4)15-24(34-5)18(2)13-31(19(3)16-35-23)14-20-11-27-17-28-12-20/h8-12,17-19,24H,6-7,13-16H2,1-5H3,(H,29,32)/t18-,19-,24+/m0/s1	C26H37N5O4	XOGLRDBIQQOPTC-AXHZCLLHSA-N		chebi:24995		lincs	LSM-23293;	;formula	C26H37N5O4
chebi:102363				[(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone		HAAGBLBLWADVDZ-SBEKKQRLSA-N	C34H36N4O3S	InChI=1S/C34H36N4O3S/c1-34(2,3)42(41)38-22-28-20-29(33(40)37-17-13-23-7-4-5-8-27(23)21-37)36-32(31(28)30(38)14-18-39)26-10-6-9-25(19-26)24-11-15-35-16-12-24/h4-12,15-16,19-20,30,39H,13-14,17-18,21-22H2,1-3H3/t30-,42-/m1/s1	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=NC=C4)C(=O)N5CCC6=CC=CC=C6C5	580.742				lincs	LSM-13715;	;formula	C34H36N4O3S
chebi:34667				Decahydro-2-naphthoic acid		OC(=O)C1CCC2CCCCC2C1	InChI=1S/C11H18O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h8-10H,1-7H2,(H,12,13)	182.260	C11H18O2	Decahydro-2-naphthoic acid	MYVFQFVSXKPBEM-UHFFFAOYSA-N	Decahydro-2-naphthalenecarboxylic acid		chebi:33575		cas	13032-41-2;	;kegg	C14113;	;formula	C11H18O2
chebi:114564				N-[3-(2-chlorophenyl)-4-oxo-2-thiazolidinylidene]benzamide		InChI=1S/C16H11ClN2O2S/c17-12-8-4-5-9-13(12)19-14(20)10-22-16(19)18-15(21)11-6-2-1-3-7-11/h1-9H,10H2	C1C(=O)N(C(=NC(=O)C2=CC=CC=C2)S1)C3=CC=CC=C3Cl	330.790	OTHWTCCOPJDHAU-UHFFFAOYSA-N	C16H11ClN2O2S		chebi:22723		lincs	LSM-26025;	;formula	C16H11ClN2O2S
chebi:114584				N-(1,3-benzothiazol-2-yl)-2-[(1-methyl-2-imidazolyl)thio]acetamide		304.393	InChI=1S/C13H12N4OS2/c1-17-7-6-14-13(17)19-8-11(18)16-12-15-9-4-2-3-5-10(9)20-12/h2-7H,8H2,1H3,(H,15,16,18)	CN1C=CN=C1SCC(=O)NC2=NC3=CC=CC=C3S2	C13H12N4OS2	STNJLOFRUPHKGE-UHFFFAOYSA-N				lincs	LSM-26046;	;formula	C13H12N4OS2
chebi:29692				Thiocillin		Thiocillin	IXZWXEVFYZMXCG-ZRBNMRFGSA-N	C\\C=C(/NC(=O)c1csc(n1)-c1csc(n1)-c1ccc2-c3nc(cs3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N\\C(=C/C)c3nc(cs3)C(=O)N[C@H](C(C)C)c3nc(cs3)C(=O)N[C@@H](C(C)C)c3nc(cs3)-c2n1)C(=O)NC[C@H](C)O	C49H51N13O8S6	InChI=1S/C49H51N13O8S6/c1-9-25(38(65)50-13-22(7)63)52-39(66)29-16-73-47(57-29)33-19-74-46(59-33)27-12-11-24-37(51-27)28-14-75-48(54-28)34(20(3)4)60-41(68)32-18-76-49(58-32)35(21(5)6)61-40(67)31-17-72-45(56-31)26(10-2)53-43(70)36(23(8)64)62-42(69)30-15-71-44(24)55-30/h9-12,14-23,34-36,63-64H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,68)(H,61,67)(H,62,69)/b25-9-,26-10-/t22-,23+,34-,35+,36-/m0/s1		chebi:24995		kegg	C12052;	;formula	C49H51N13O8S6
chebi:5405				glucoerysolin		InChI=1S/C12H23NO11S3/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12/h7,9-12,14-17H,2-6H2,1H3,(H,20,21,22)/p-1/t7-,9-,10+,11-,12+/m1/s1	Glucoerysolin	CS(=O)(=O)CCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O	Glucopyranose, 1-thio-, 1-(5-(methylsulfonyl)valerohydroximate) NO-(hydrogen sulfate), monopotassium salt, beta-D-	1-S-[5-(methylsulfonyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose	WJMGSLJQEIYHOF-URYVQPGZSA-M	4-Methylsulfonylbutyl glucosinolate	4-methylsulfonylbutylglucosinolate	C12H22NO11S3	452.50122				cas	22149-26-4	74542-16-8;	;kegg	C08410;	;knapsack	C00001471;	;formula	C12H22NO11S3
chebi:124348				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		SRNCQLLCPQDCIA-WWMYMODYSA-N	448.557	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CNC)[C@@H](C)CO	C23H36N4O5	InChI=1S/C23H36N4O5/c1-16-14-27(17(2)15-28)23(30)19-12-18(4-5-20(19)32-21(16)13-24-3)25-22(29)6-7-26-8-10-31-11-9-26/h4-5,12,16-17,21,24,28H,6-11,13-15H2,1-3H3,(H,25,29)/t16-,17+,21+/m1/s1				lincs	LSM-35790;	;formula	C23H36N4O5
chebi:51360				1-isopropylaziridine-2-carbaldehyde		RHDNNKQDLVQQLJ-UHFFFAOYSA-N	113.15768	InChI=1S/C6H11NO/c1-5(2)7-3-6(7)4-8/h4-6H,3H2,1-2H3	1-(1-methylethyl)aziridine-2-carbaldehyde	1-(propan-2-yl)aziridine-2-carbaldehyde	C6H11NO	[H]C(=O)C1CN1C(C)C		chebi:51359		beilstein	1446349;	;formula	C6H11NO
chebi:128333				(1S,2aR,8bR)-N-(2-fluorophenyl)-1-(hydroxymethyl)-2-[1-oxo-2-(3-pyridinyl)ethyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		C1[C@H]2[C@H]([C@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4N1C(=O)NC5=CC=CC=C5F	C25H23FN4O3	446.474	DCPQWCYFROYRQR-WMTXJRDZSA-N	InChI=1S/C25H23FN4O3/c26-18-8-2-3-9-19(18)28-25(33)29-14-21-24(17-7-1-4-10-20(17)29)22(15-31)30(21)23(32)12-16-6-5-11-27-13-16/h1-11,13,21-22,24,31H,12,14-15H2,(H,28,33)/t21-,22+,24+/m0/s1				lincs	LSM-39888;	;formula	C25H23FN4O3
chebi:40232				N-\{(5R)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl\}benzenesulfonamide		[H]N(N1C(=S)S[C@@]([H])(C1=O)C([H])([H])C(=C(\\[H])c1c([H])c([H])c([H])c([H])c1[H])\\C([H])([H])[H])S(=O)(=O)c1c([H])c([H])c([H])c([H])c1[H]	5R-(2E-METHYL-3-PHENYL-ALLYL)-3-(BENZENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE	C19H18N2O3S3	InChI=1S/C19H18N2O3S3/c1-14(12-15-8-4-2-5-9-15)13-17-18(22)21(19(25)26-17)20-27(23,24)16-10-6-3-7-11-16/h2-12,17,20H,13H2,1H3/b14-12-/t17-/m1/s1	418.55590	N-{(5R)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}benzenesulfonamide	UKJRRVJSDMEEHV-BHEFUSTPSA-N		chebi:35358		pdbechem	5X;	;formula	C19H18N2O3S3
chebi:52649				1-O-oleoyl-sn-glycero-3-phosphoserine		O-[hydroxy({(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl}oxy)phosphoryl]-L-serine	1-oleoyl-sn-glycero-3-phosphoserine	InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/b10-9-/t21-,22+/m1/s1	PS(18:1(9Z)/0:0)	JZWNYZVVZXZRRH-YFKVPUFHSA-N	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O	1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine	523.59710	C24H46NO9P		chebi:52603		beilstein	8177685;	;hmdb	HMDB61694;	;formula	C24H46NO9P;	;lipid_maps_instance	LMGP03050001
chebi:118220				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]-4-methoxybenzenesulfonamide		BQBXUVFZTSPBJE-XKGZKEIXSA-N	438.543	C20H30N4O5S	CC(C)C1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)OC	InChI=1S/C20H30N4O5S/c1-14(2)19-12-24(23-21-19)11-10-16-6-9-18(20(13-25)29-16)22-30(26,27)17-7-4-15(28-3)5-8-17/h4-5,7-8,12,14,16,18,20,22,25H,6,9-11,13H2,1-3H3/t16-,18-,20+/m0/s1				lincs	LSM-29669;	;formula	C20H30N4O5S
chebi:129077				(6R,7S,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-phenyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		VRBTUMPNFWEVOL-WEWMWRJBSA-N	C28H31N3O3	InChI=1S/C28H31N3O3/c32-19-25-27(22-15-13-21(14-16-22)12-11-20-7-3-1-4-8-20)24-17-30(18-26(33)31(24)25)28(34)29-23-9-5-2-6-10-23/h2,5-6,9-10,13-16,20,24-25,27,32H,1,3-4,7-8,17-19H2,(H,29,34)/t24-,25+,27-/m0/s1	C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=CC=C5	457.565				lincs	LSM-40629;	;formula	C28H31N3O3
chebi:99358				2-[(2R,4aR,12aS)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide		YBRLGVDHYMUGPQ-RAHFMFPQSA-N	CCNC(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@@H](CC[C@@H](O3)CC(=O)N[C@@H](C)C4=CC=CC=C4)N(C2=O)C	C27H34N4O5	InChI=1S/C27H34N4O5/c1-4-28-27(34)30-19-10-13-23-21(14-19)26(33)31(3)22-12-11-20(36-24(22)16-35-23)15-25(32)29-17(2)18-8-6-5-7-9-18/h5-10,13-14,17,20,22,24H,4,11-12,15-16H2,1-3H3,(H,29,32)(H2,28,30,34)/t17-,20+,22+,24+/m0/s1	494.584		chebi:35618		lincs	LSM-10737;	;formula	C27H34N4O5
chebi:123698				1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C29H42N4O5	526.669	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CNC	HNFJEPMYRFFBAZ-RRHHDSEZSA-N	InChI=1S/C29H42N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,34H,8-10,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21-,22+,27-/m1/s1		chebi:24995		lincs	LSM-35140;	;formula	C29H42N4O5
chebi:62311				beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp		Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta	InChI=1S/C32H55NO26/c1-7(39)33-13-26(58-30-21(47)17(43)14(40)8(2-34)53-30)15(41)9(3-35)52-29(13)59-27-16(42)10(4-36)54-32(23(27)49)57-25-12(6-38)55-31(22(48)19(25)45)56-24-11(5-37)51-28(50)20(46)18(24)44/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24-,25+,26-,27+,28-,29+,30+,31+,32-/m1/s1	CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O	beta-D-galactosyl-(1->3)-N-acetyl-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucoose	UPMYJLDHPCCTMK-ZTBPGHTDSA-N	869.77020	Galbeta1,3GalNAcbeta1,3Galalpha1,4Galbeta1,4Glcbeta	beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	Galb1-3GalNAcb1-3Gala1-4Galb1-4Glcb	C32H55NO26				pmid	18773292	19443021	25568069;	;formula	C32H55NO26
chebi:6623				Macluraxanthone		CC(C)(C=C)c1c2OC(C)(C)C=Cc2c(O)c2c1oc1c(O)c(O)ccc1c2=O	XRVLGJCHUWXTDX-UHFFFAOYSA-N	C23H22O6	3-Hydroxyblancoxanthone	InChI=1S/C23H22O6/c1-6-22(2,3)15-19-12(9-10-23(4,5)29-19)17(26)14-16(25)11-7-8-13(24)18(27)20(11)28-21(14)15/h6-10,24,26-27H,1H2,2-5H3	Macluraxanthone	394.418		chebi:71238		cas	5848-14-6;	;kegg	C10076;	;knapsack	C00002961;	;formula	C23H22O6
chebi:105160				4-chloro-3-(1-piperidinylsulfonyl)benzoic acid [2-(4-amino-1,3-dimethyl-2,6-dioxo-5-pyrimidinyl)-2-oxoethyl] ester		CN1C(=C(C(=O)N(C1=O)C)C(=O)COC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCCCC3)N	PXSBKUSVQKGTGE-UHFFFAOYSA-N	InChI=1S/C20H23ClN4O7S/c1-23-17(22)16(18(27)24(2)20(23)29)14(26)11-32-19(28)12-6-7-13(21)15(10-12)33(30,31)25-8-4-3-5-9-25/h6-7,10H,3-5,8-9,11,22H2,1-2H3	C20H23ClN4O7S	498.939		chebi:36054		lincs	LSM-16523;	;formula	C20H23ClN4O7S
chebi:31603				Feprazone		C20H20N2O2	Feprazone				cas	30748-29-9;	;kegg	D01305;	;formula	C20H20N2O2
chebi:34819				Leucomycin A9		C37H61NO14	InChI=1S/C37H61NO14/c1-20-17-25(15-16-39)33(34(46-9)27(42)18-28(43)47-21(2)13-11-10-12-14-26(20)41)52-36-31(44)30(38(7)8)32(22(3)49-36)51-29-19-37(6,45)35(23(4)48-29)50-24(5)40/h10-12,14,16,20-23,25-27,29-36,41-42,44-45H,13,15,17-19H2,1-9H3/b11-10+,14-12+/t20-,21-,22-,23+,25+,26+,27-,29+,30-,31-,32-,33+,34+,35+,36+,37-/m1/s1	LOJFCOBMHWVESZ-MXYURFFASA-N	Leucomycin A9	CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\\C=C\\C=C\\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C	743.880		chebi:25106		cas	18361-49-4;	;kegg	C14062;	;knapsack	C00018747;	;formula	C37H61NO14
chebi:102968				4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-pyrimidinylmethylamino)ethyl]-3-oxanyl]benzamide		C20H23FN4O4	InChI=1S/C20H23FN4O4/c21-14-3-1-13(2-4-14)20(28)25-17-6-5-16(29-18(17)11-26)9-19(27)23-10-15-7-8-22-12-24-15/h1-4,7-8,12,16-18,26H,5-6,9-11H2,(H,23,27)(H,25,28)/t16-,17-,18-/m1/s1	KXCVLZMSFBFHGZ-KZNAEPCWSA-N	C1C[C@H]([C@H](O[C@H]1CC(=O)NCC2=NC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F	402.420				lincs	LSM-14314;	;formula	C20H23FN4O4
chebi:92210				2-amino-1-methyl-6-oxo-4-phenylpyridine-3,5-dicarbonitrile		CN1C(=C(C(=C(C1=O)C#N)C2=CC=CC=C2)C#N)N	C14H10N4O	250.256	InChI=1S/C14H10N4O/c1-18-13(17)10(7-15)12(11(8-16)14(18)19)9-5-3-2-4-6-9/h2-6H,17H2,1H3	MSKBPDSJEMXCFO-UHFFFAOYSA-N				lincs	LSM-2252;	;formula	C14H10N4O
chebi:123504				N-[(2R,3R,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide		350.385	CCC(=O)N[C@@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NCC2=CC=CC=C2F	InChI=1S/C18H23FN2O4/c1-2-17(23)21-15-8-7-13(25-16(15)11-22)9-18(24)20-10-12-5-3-4-6-14(12)19/h3-8,13,15-16,22H,2,9-11H2,1H3,(H,20,24)(H,21,23)/t13-,15-,16+/m1/s1	DLMKWWGZUXJMAT-BMFZPTHFSA-N	C18H23FN2O4				lincs	LSM-34946;	;formula	C18H23FN2O4
chebi:69853				Heloside B		[H][C@@]1(O[C@H]2CC[C@@]3(C)C(C2)=CC[C@@]2([H])[C@]4([H])C[C@H](O)[C@]([H])([C@H](C)[C@H](O)CC[C@@H](C)CO)[C@@]4(C)C[C@@H](O)[C@]32[H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C33H56O10	InChI=1S/C33H56O10/c1-16(14-34)5-8-22(36)17(2)26-23(37)12-21-20-7-6-18-11-19(42-31-30(41)29(40)28(39)25(15-35)43-31)9-10-32(18,3)27(20)24(38)13-33(21,26)4/h6,16-17,19-31,34-41H,5,7-15H2,1-4H3/t16-,17-,19+,20+,21+,22-,23+,24-,25-,26+,27-,28-,29+,30-,31-,32+,33+/m1/s1	IWGAWRNAVDMCGX-ZXAIVUKASA-N	612.79170				pmid	21692443;	;formula	C33H56O10
chebi:113416				(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(propyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		381.514	DWRDFVJCWRIGSC-XYJFISCASA-N	C19H35N5O3	InChI=1S/C19H35N5O3/c1-5-8-22(4)12-18-15(2)11-23(16(3)13-25)19(26)7-6-9-24-17(14-27-18)10-20-21-24/h10,15-16,18,25H,5-9,11-14H2,1-4H3/t15-,16-,18+/m0/s1	CCCN(C)C[C@@H]1[C@H](CN(C(=O)CCCN2C(=CN=N2)CO1)[C@@H](C)CO)C		chebi:24995		lincs	LSM-24826;	;formula	C19H35N5O3
chebi:105154				2-chloro-N-(1,2-diphenylethyl)acetamide		273.758	C16H16ClNO	InChI=1S/C16H16ClNO/c17-12-16(19)18-15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,19)	C1=CC=C(C=C1)CC(C2=CC=CC=C2)NC(=O)CCl	JBFGAYHXKQXCTD-UHFFFAOYSA-N				lincs	LSM-16517;	;formula	C16H16ClNO
chebi:123218				3-phenyl-3-(1-tetrazolyl)propanoic acid		InChI=1S/C10H10N4O2/c15-10(16)6-9(14-7-11-12-13-14)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,15,16)	C10H10N4O2	218.212	C1=CC=C(C=C1)C(CC(=O)O)N2C=NN=N2	IPEATIREFBKQKS-UHFFFAOYSA-N		chebi:25384		lincs	LSM-34660;	;formula	C10H10N4O2
chebi:116122				4-[[4-[[[(2-methoxyethylamino)-sulfanylidenemethyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid methyl ester		COCCNC(=S)NN=CC1=CC=C(C=C1)OCC2=CC=C(C=C2)C(=O)OC	401.481	HHJXVDBRNWOGGI-UHFFFAOYSA-N	InChI=1S/C20H23N3O4S/c1-25-12-11-21-20(28)23-22-13-15-5-9-18(10-6-15)27-14-16-3-7-17(8-4-16)19(24)26-2/h3-10,13H,11-12,14H2,1-2H3,(H2,21,23,28)	C20H23N3O4S		chebi:36054		lincs	LSM-27578;	;formula	C20H23N3O4S
chebi:109087				6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylic acid 2-methoxyethyl ester		358.346	JXYHCJMZBZTZGS-UHFFFAOYSA-N	C18H18N2O6	InChI=1S/C18H18N2O6/c1-10-15(18(21)23-6-5-22-2)16(12(8-19)17(20)26-10)11-3-4-13-14(7-11)25-9-24-13/h3-4,7,16H,5-6,9,20H2,1-2H3	CC1=C(C(C(=C(O1)N)C#N)C2=CC3=C(C=C2)OCO3)C(=O)OCCOC				lincs	LSM-20485;	;formula	C18H18N2O6
chebi:113925				2-fluoro-N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO	TXBXSWUOPNBBNR-JVAFGIKQSA-N	InChI=1S/C29H33FN2O6S/c1-19-16-32(20(2)18-33)39(35,36)28-13-12-22(21-8-7-9-23(14-21)37-4)15-26(28)38-27(19)17-31(3)29(34)24-10-5-6-11-25(24)30/h5-15,19-20,27,33H,16-18H2,1-4H3/t19-,20+,27+/m1/s1	556.648	C29H33FN2O6S				lincs	LSM-25357;	;formula	C29H33FN2O6S
chebi:3365				Cantleyine		C11H13NO3	InChI=1S/C11H13NO3/c1-6-8-4-12-5-9(11(14)15-2)7(8)3-10(6)13/h4-6,10,13H,3H2,1-2H3/t6-,10+/m1/s1	207.226	Cantleyine	COC(=O)c1cncc2[C@@H](C)[C@@H](O)Cc12	MJGLQDXKEOEIFB-LDWIPMOCSA-N		chebi:33859		cas	30333-81-4;	;kegg	C09933;	;knapsack	C00001965;	;formula	C11H13NO3
chebi:127152				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=NC=C5	ROVUQPAUMQSBIT-UFUIAINPSA-N	518.562	C28H30N4O6	InChI=1S/C28H30N4O6/c1-36-20-5-2-18(3-6-20)31-28(35)32-19-4-7-24-22(12-19)23-13-21(37-25(16-33)27(23)38-24)14-26(34)30-15-17-8-10-29-11-9-17/h2-12,21,23,25,27,33H,13-16H2,1H3,(H,30,34)(H2,31,32,35)/t21-,23-,25-,27+/m1/s1				lincs	LSM-38713;	;formula	C28H30N4O6
chebi:35101				trans-stilben-4-ol		InChI=1S/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H/b7-6+	Oc1ccc(cc1)\\C=C\\c1ccccc1	QVLMUEOXQBUPAH-VOTSOKGWSA-N	196.24448	trans-4-Hydroxystilbene	(E)-4-hydroxystilbene	4-[(E)-2-phenylvinyl]phenol	p-styrylphenol	4-[(E)-2-phenylethenyl]phenol	C14H12O	(E)-4-Stilbenol		chebi:36664		cas	6554-98-9;	;beilstein	2045489;	;kegg	C14763;	;gmelin	2148597;	;formula	C14H12O
chebi:57907				all-trans-pentaprenyl diphosphate(3-)		JMVSBFJBMXQNJW-GIXZANJISA-K	(2E,6E,10E,14E)-geranylfarnesyl diphosphate trianion	all-trans-geranylfarnesyl pyrophosphate(3-)	InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17+,25-19+	{[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl phosphonato]oxy}phosphonate(3-)	all-trans-farnesylgeranyl pyrophosphate(3-)	2-trans,6-trans,10-trans,14-trans-geranylfarnesyl diphosphate trianion	(2E,6E,10E,14E)-geranylfarnesyl diphosphate(3-)	all-trans-farnesylgeranyl diphosphate trianion	515.53640	(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl diphosphate	all-trans-geranylfarnesyl pyrophosphate trianion	all-trans-geranylfarnesyl diphosphate(3-)	C25H41O7P2	2-trans,6-trans,10-trans,14-trans-geranylfarnesyl diphosphate(3-)	all-trans-farnesylgeranyl diphosphate(3-)	all-trans-farnesylgeranyl pyrophosphate trianion	all-trans-geranylfarnesyl diphosphate trianion	(2E,6E,10E,14E)-geranylfarnesyl diphosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O				formula	C25H41O7P2
chebi:60000				1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine betaine		546.65360	1-acyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphocholine	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C	C27H49NO8PR		chebi:57643		formula	C27H49NO8PR
chebi:63971				N(6)-acetimidoyl-L-lysine		L-N(omega)-(1-iminoethyl)lysine	L-N(6)-(1-iminoethyl)lysine	CC(=N)NCCCC[C@H](N)C(O)=O	187.23950	C8H17N3O2	N(6)-acetimidoyllysine	N(6)-ethanimidoyl-L-lysine	InChI=1S/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1	ONYFNWIHJBLQKE-ZETCQYMHSA-N		chebi:83822		reaxys	7074291;	;formula	C8H17N3O2
chebi:93259				3-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic acid		C22H21NO3	DGENZVKCTGIDRZ-UHFFFAOYSA-N	InChI=1S/C22H21NO3/c24-22(25)14-11-17-9-12-19(13-10-17)23-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h1-10,12-13,15,23H,11,14,16H2,(H,24,25)	C1=CC=C(C=C1)OC2=CC=CC(=C2)CNC3=CC=C(C=C3)CCC(=O)O	347.408				lincs	LSM-3604;	;formula	C22H21NO3
chebi:107682				4-[3-(1,3-diphenyl-4-pyrazolyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid		470.545	InChI=1S/C26H22N4O3S/c31-24(13-14-25(32)33)30-22(16-21(27-30)23-12-7-15-34-23)20-17-29(19-10-5-2-6-11-19)28-26(20)18-8-3-1-4-9-18/h1-12,15,17,22H,13-14,16H2,(H,32,33)	C26H22N4O3S	C1C(N(N=C1C2=CC=CS2)C(=O)CCC(=O)O)C3=CN(N=C3C4=CC=CC=C4)C5=CC=CC=C5	FAMKTXRFSGOAAK-UHFFFAOYSA-N				lincs	LSM-19061;	;formula	C26H22N4O3S
chebi:105342				3-(2-chloro-6-fluorophenyl)-N-pyridin-4-yl-2-propenamide		C14H10ClFN2O	C1=CC(=C(C(=C1)Cl)C=CC(=O)NC2=CC=NC=C2)F	NBHFWMITXRYMCK-UHFFFAOYSA-N	InChI=1S/C14H10ClFN2O/c15-12-2-1-3-13(16)11(12)4-5-14(19)18-10-6-8-17-9-7-10/h1-9H,(H,17,18,19)	276.694		chebi:23247		lincs	LSM-16705;	;formula	C14H10ClFN2O
chebi:105294				2-[(5-chloro-2-thiophenyl)-oxomethyl]imino-3,4-dimethyl-5-thiazolecarboxylic acid ethyl ester		344.840	InChI=1S/C13H13ClN2O3S2/c1-4-19-12(18)10-7(2)16(3)13(21-10)15-11(17)8-5-6-9(14)20-8/h5-6H,4H2,1-3H3	SYMZLNUWBPNEIT-UHFFFAOYSA-N	CCOC(=O)C1=C(N(C(=NC(=O)C2=CC=C(S2)Cl)S1)C)C	C13H13ClN2O3S2		chebi:33859		lincs	LSM-16657;	;formula	C13H13ClN2O3S2
chebi:121087				2-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]thio]-N-(phenylmethyl)acetamide		C26H26N4O2S	458.577	HICASLFWFAHBOB-UHFFFAOYSA-N	COC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NCC3=CC=CC=C3)CCC4=CC=CC=C4	InChI=1S/C26H26N4O2S/c1-32-23-15-13-22(14-16-23)30-24(17-12-20-8-4-2-5-9-20)28-29-26(30)33-19-25(31)27-18-21-10-6-3-7-11-21/h2-11,13-16H,12,17-19H2,1H3,(H,27,31)				lincs	LSM-32530;	;formula	C26H26N4O2S
chebi:48839				selenite gypsum		Selenit	CaH4O6S	selenite	selenita	Marienglas		chebi:48838		gmelin	1241526;	;formula	CaH4O6S
chebi:67442				ananolignan E		InChI=1S/C25H30O9/c1-11-12(2)21(34-13(3)26)15-9-16(28-4)22(29-5)24(30-6)19(15)18-14(20(11)27)8-17-23(25(18)31-7)33-10-32-17/h8-9,11-12,20-21,27H,10H2,1-7H3/t11-,12+,20-,21-/m1/s1	(5R,6S,7R,8R)-8-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl acetate	C25H30O9	COc1cc2[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC	474.50030	PPTXQFNYNVVYPV-HBJRXTQZSA-N		chebi:35618	chebi:35681	chebi:47622		pmid	21381710;	;formula	C25H30O9;	;reaxys	21534260
chebi:28727		chebi:27260	chebi:9918		trans-vaccenic acid		18:1 trans-11	UWHZIFQPPBDJPM-BQYQJAHWSA-N	TVA	11(E)-vaccenic acid	trans-octadec-11-enoic acid	282.46136	trans-11-Octadecensaeure	CCCCCC\\C=C\\CCCCCCCCCC(O)=O	C18H34O2	Vaccenic acid	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+	(E)-11-octadecenoic acid	trans-11-Octadecenoic acid	(11E)-Octadecenoic acid	(11E)-octadec-11-enoic acid	C18:1 trans-11	octadec-11(E)-enoic acid		chebi:36023		cas	693-72-1;	;kegg	C08367;	;formula	C18H34O2;	;lipid_maps_instance	LMFA01030077;	;beilstein	1726566;	;pmid	15465769	18275620	19923390;	;knapsack	C00001240;	;reaxys	1726566
chebi:132685				phosphatidylglycerol 36:0		PG 36:0	300.157	Phosphatidylglycerol(36:0)	PG(36:0)	C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*	C42H83O10P		chebi:17517		formula	C42H83O10P
chebi:81923				flutriafol		PP 450	(+-)-1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanol	(RS)-2,4'-difluoro-alpha-(1H-1,2,4-triazol-1-ylmethyl)benzhydryl alcohol	R 152450	rac-(1R)-1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-ol	(+-)-flutriafol	C16H13F2N3O	rac flutriafol	alpha-(2-fluorophenyl)-alpha-(4-fluorophenyl)-1H-1,2,4-triazole-1-ethanol	rac-1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanol	301.29070				pesticides	flutriafol	76674-21-0;	;kegg	C18734;	;formula	C16H13F2N3O;	;cas	76674-21-0;	;patent	EP15756;	;pmid	25300182	21740052	23208429	22983725	18178235	22885544	24611465	25376483	20533452;	;reaxys	7141682
chebi:63941				22,23-dihydroavermectin B1a		avermectin H2B1a	875.09280	AZSNMRSAGSSBNP-XPNPUAGNSA-N	H2B1a	[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@]([H])(O1)[C@@H](C)CC)O2)[C@]34O	5-O-demethyl-22,23-dihydroavermectin A1a	ivermectin B1a	InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1	dihydroavermectin B1a	(2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside	C48H74O14		chebi:63944		cas	71827-03-7;	;pdbechem	IVM;	;pmid	6547280	6148214	2411323	6125361;	;formula	C48H74O14;	;reaxys	4643153
chebi:64094				N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine hydrochloride		KAHMEWANVDFFCQ-UHFFFAOYSA-N	WB4101 hydrochloride	Cl.COc1cccc(OC)c1OCCNCC1COc2ccccc2O1	N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanaminium chloride	381.85100	C19H24ClNO5	N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine hydrochloride	InChI=1S/C19H23NO5.ClH/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14;/h3-9,14,20H,10-13H2,1-2H3;1H				reaxys	4221569;	;formula	C19H24ClNO5
chebi:117274				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide		COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	InChI=1S/C30H32N2O6/c1-36-18-29(35)32-22-11-12-26-24(13-22)25-14-23(37-27(17-33)30(25)38-26)15-28(34)31-16-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-13,23,25,27,30,33H,14-18H2,1H3,(H,31,34)(H,32,35)/t23-,25-,27+,30+/m0/s1	GRQDGDFBWRYOPG-VPCZVLKOSA-N	516.586	C30H32N2O6				lincs	LSM-28723;	;formula	C30H32N2O6
chebi:91812				6-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]heptanamide		382.424	InChI=1S/C19H25F3N4O/c1-14(24-11-10-17-12-23-13-25-17)4-2-3-5-18(27)26-16-8-6-15(7-9-16)19(20,21)22/h6-9,12-14,24H,2-5,10-11H2,1H3,(H,23,25)(H,26,27)	CC(CCCCC(=O)NC1=CC=C(C=C1)C(F)(F)F)NCCC2=CN=CN2	C19H25F3N4O	PMKJGGBYYNEYPA-UHFFFAOYSA-N				lincs	LSM-1720;	;formula	C19H25F3N4O
chebi:92054				2-(1-methoxy-2-naphthalen-1-ylethylidene)propanedinitrile		YESGAKYWJPOKJQ-UHFFFAOYSA-N	248.280	COC(=C(C#N)C#N)CC1=CC=CC2=CC=CC=C21	InChI=1S/C16H12N2O/c1-19-16(14(10-17)11-18)9-13-7-4-6-12-5-2-3-8-15(12)13/h2-8H,9H2,1H3	C16H12N2O				lincs	LSM-2044;	;formula	C16H12N2O
chebi:80859				Leonuridine		348.34570	InChI=1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6?,7?,8-,9?,10-,11+,12-,13?,14+,15?/m1/s1	VELYAQRXBJLJAK-MJSCJBMMSA-N	C15H24O9	CC1(O)CC(O)C2C=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12				cas	50906-66-6;	;kegg	C17011;	;formula	C15H24O9
chebi:80480				(2E,6Z,9Z,12Z,15Z,18Z,21Z)-Tetracosahepta-2,6,9,12,15,18,21-enoyl-CoA		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	NVOWZIBKQIWTDG-KQZZOKBYSA-N	InChI=1S/C45H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40?,44-/m1/s1	1104.04400	C45H68N7O17P3S				kegg	C16374;	;formula	C45H68N7O17P3S
chebi:117263				4-butoxy-N-[4-[4-(2-methyl-1-oxopropyl)-1-piperazinyl]phenyl]benzamide		423.549	InChI=1S/C25H33N3O3/c1-4-5-18-31-23-12-6-20(7-13-23)24(29)26-21-8-10-22(11-9-21)27-14-16-28(17-15-27)25(30)19(2)3/h6-13,19H,4-5,14-18H2,1-3H3,(H,26,29)	CCCCOC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)N3CCN(CC3)C(=O)C(C)C	CJSUZXXMBIPCBG-UHFFFAOYSA-N	C25H33N3O3		chebi:22702		lincs	LSM-28712;	;formula	C25H33N3O3
chebi:86961				veratryl alcohol methyl ether		182.21640	C10H14O3	1,2-dimethoxy-4-(methoxymethyl)benzene	YXXOJIJNHQBMMD-UHFFFAOYSA-N	InChI=1S/C10H14O3/c1-11-7-8-4-5-9(12-2)10(6-8)13-3/h4-6H,7H2,1-3H3	COCc1ccc(OC)c(OC)c1		chebi:51681		formula	C10H14O3
chebi:92036				2-[[1-[(3-bromophenyl)methyl]-3-indolyl]sulfonyl]-N-(5-methyl-3-isoxazolyl)acetamide		InChI=1S/C21H18BrN3O4S/c1-14-9-20(24-29-14)23-21(26)13-30(27,28)19-12-25(18-8-3-2-7-17(18)19)11-15-5-4-6-16(22)10-15/h2-10,12H,11,13H2,1H3,(H,23,24,26)	488.356	C21H18BrN3O4S	CC1=CC(=NO1)NC(=O)CS(=O)(=O)C2=CN(C3=CC=CC=C32)CC4=CC(=CC=C4)Br	QETZNYYAKOOMBS-UHFFFAOYSA-N				lincs	LSM-2016;	;formula	C21H18BrN3O4S
chebi:49232				5alpha,10beta-sibirene		eudesma-4(14),6-diene	(4aR,8aS)-4a-methyl-7-(propan-2-yl)-1-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene	ALUIZDJKPCNAGJ-LSDHHAIUSA-N	[H][C@@]12C=C(CC[C@@]1(C)CCCC2=C)C(C)C	(4aR,8aS)-7-isopropyl-4a-methyl-1-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene	InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3/t14-,15+/m0/s1	C15H24	204.35106		chebi:49231		beilstein	3046425;	;formula	C15H24
chebi:71268				beta-D-GlcpA-(1->6)-beta-D-Galp		GlcAbeta1-6Galbeta	beta-D-glucouronosyl-(1->6)-beta-D-galactose	O[C@@H]1O[C@H](CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H](O)[C@H]1O	6-O-beta-D-glucopyranuronosyl-beta-D-galactopyranose	356.28000	InChI=1S/C12H20O12/c13-3-2(23-11(21)7(17)4(3)14)1-22-12-8(18)5(15)6(16)9(24-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)/t2-,3+,4+,5+,6+,7-,8-,9+,11-,12-/m1/s1	C12H20O12	beta-D-glucopyranuronosyl-(1->6)-beta-D-galactopyranose	YOOPHLDCWPOWDX-QCICJENWSA-N	GlcAb1-6Galb	beta-D-GlcA-(1->6)-beta-D-Gal				pmid	19443021	25568069;	;formula	C12H20O12
chebi:39220				avermectin pesticide		avermectin pesticides		chebi:39221		formula	
chebi:81375				Isozaluzanin C		C15H18O3	InChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14,16H,1-6H2/t10-,11-,12+,13-,14-/m0/s1	O[C@@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CCC2=C)C1=C	XFVLNEYIZGZDHP-HPCHECBXSA-N	246.30160		chebi:37667		kegg	C17912;	;formula	C15H18O3
chebi:110576				3-fluoro-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		PVKMDQXGIZYRFS-WYEJZRMESA-N	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C	InChI=1S/C27H36FN3O4/c1-6-12-31-15-18(2)25(34-5)16-30(4)27(33)23-14-22(10-11-24(23)35-17-19(31)3)29-26(32)20-8-7-9-21(28)13-20/h7-11,13-14,18-19,25H,6,12,15-17H2,1-5H3,(H,29,32)/t18-,19+,25+/m1/s1	C27H36FN3O4	485.592		chebi:24995		lincs	LSM-22021;	;formula	C27H36FN3O4
chebi:34585				Braxoron		CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@]12C	9alpha-Bromopregn-4-ene-3,11,20-trione	C21H27BrO3	InChI=1S/C21H27BrO3/c1-12(23)15-6-7-16-17-5-4-13-10-14(24)8-9-20(13,3)21(17,22)18(25)11-19(15,16)2/h10,15-17H,4-9,11H2,1-3H3/t15-,16+,17+,19-,20+,21+/m1/s1	Braxoron	NWFOHSCPTMLQIH-GHMDXEKNSA-N	9alpha-Bromo-11-oxoprogesterone	407.342				cas	2527-11-9;	;kegg	C14647;	;formula	C21H27BrO3
chebi:126249				(3aR,4R,9bS)-8-(1-cyclohexenyl)-N-(2,5-difluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CCCCC4)C(=O)NC5=C(C=CC(=C5)F)F)CO	C26H29F2N3O2	PCTMECUMRLYFMY-LQGLAIQGSA-N	InChI=1S/C26H29F2N3O2/c1-30-23-10-7-17(16-5-3-2-4-6-16)13-20(23)25-19(24(30)15-32)11-12-31(25)26(33)29-22-14-18(27)8-9-21(22)28/h5,7-10,13-14,19,24-25,32H,2-4,6,11-12,15H2,1H3,(H,29,33)/t19-,24-,25-/m0/s1	453.525				lincs	LSM-37815;	;formula	C26H29F2N3O2
chebi:130809				N-(2-aminophenyl)-4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-[4-(2-thiazolyl)phenyl]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		UIWHTZIAIXNFGN-XLCATFGMSA-N	C40H42N6O5S	InChI=1S/C40H42N6O5S/c1-25-21-46(26(2)24-47)40(50)31-7-6-10-34(44-38(49)29-15-17-30(18-16-29)39-42-19-20-52-39)36(31)51-35(25)23-45(3)22-27-11-13-28(14-12-27)37(48)43-33-9-5-4-8-32(33)41/h4-20,25-26,35,47H,21-24,41H2,1-3H3,(H,43,48)(H,44,49)/t25-,26+,35+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@@H]1CN(C)CC5=CC=C(C=C5)C(=O)NC6=CC=CC=C6N)[C@H](C)CO	718.866		chebi:22702		lincs	LSM-42358;	;formula	C40H42N6O5S
chebi:53174				N-bromosuccinimide		1-bromo-2,5-pyrrolidinedione	InChI=1S/C4H4BrNO2/c5-6-3(7)1-2-4(6)8/h1-2H2	Succinibromimide	NBS	1-Bromo-2,5-pyrrolidine-dione	1-bromopyrrolidine-2,5-dione	PCLIMKBDDGJMGD-UHFFFAOYSA-N	Succinbromimide	N-Bromosuccimide	N-Bromosuccinimide	177.98400	BrN1C(=O)CCC1=O	Succinbromide	C4H4BrNO2		chebi:35356		wikipedia	N-Bromosuccinimide;	;cas	128-08-5;	;gmelin	26634;	;formula	C4H4BrNO2;	;beilstein	113916;	;reaxys	113916;	;pmid	23935625	15589368	24437567	15288278	24344777;	;metacyc	N-BROMOSUCCINIMIDE
chebi:106787				1-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C30H44N4O5	540.695	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h6-8,12-15,17,21-23,28,35H,9-11,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22-,23+,28-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C	OWRRZEUGKXIWTQ-SQVYLTPJSA-N		chebi:24995		lincs	LSM-18142;	;formula	C30H44N4O5
chebi:121896				5-[[4-(difluoromethylthio)phenyl]methyl]-2-[2-(3-pyridinylmethylidene)hydrazinyl]-4-thiazolone		InChI=1S/C17H14F2N4OS2/c18-16(19)25-13-5-3-11(4-6-13)8-14-15(24)22-17(26-14)23-21-10-12-2-1-7-20-9-12/h1-7,9-10,14,16H,8H2,(H,22,23,24)	MDZXZLAUBVXCAV-UHFFFAOYSA-N	C1=CC(=CN=C1)C=NNC2=NC(=O)C(S2)CC3=CC=C(C=C3)SC(F)F	C17H14F2N4OS2	392.449		chebi:35683		lincs	LSM-33339;	;formula	C17H14F2N4OS2
chebi:111542				validone		InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h3,5-8,10-12H,1-2H2/t3-,5-,6+,7+/m1/s1	ACVTTWBZLGNMCH-UMWONPOSSA-N	176.167	C7H12O5	(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one	[C@H]1([C@H](CC([C@@H]([C@H]1O)O)=O)CO)O	validone		chebi:24693		metacyc	CPD-9666;	;reaxys	8838867;	;formula	C7H12O5;	;pmid	11456959	17335096	11893070
chebi:133127				lugdunin		(1R,4R,7S,10R,13S,16R,19S)-7-[(1H-indol-3-yl)methyl]-10-(2-methylpropyl)-4,13,16,19-tetra(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptaazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone	C40H62N8O6S	InChI=1S/C40H62N8O6S/c1-19(2)15-27-35(50)45-31(21(5)6)38(53)47-32(22(7)8)39(54)48-33(23(9)10)40-44-29(18-55-40)36(51)46-30(20(3)4)37(52)43-28(34(49)42-27)16-24-17-41-26-14-12-11-13-25(24)26/h11-14,17,19-23,27-33,40-41,44H,15-16,18H2,1-10H3,(H,42,49)(H,43,52)(H,45,50)(H,46,51)(H,47,53)(H,48,54)/t27-,28+,29+,30-,31+,32-,33+,40?/m1/s1	QZNGYMKAHFFKCJ-ZBQZSICZSA-N	O=C1[C@H](NC([C@@H](NC([C@@H](CC(C)C)NC(=O)[C@@H](NC([C@@H](C(C)C)NC(=O)[C@@H]2CSC(N2)[C@H](C(C)C)N1)=O)CC=3C=4C=CC=CC4NC3)=O)C(C)C)=O)C(C)C	783.038		chebi:25903	chebi:24613		wikipedia	Lugdunin;	;pmid	27466123;	;formula	C40H62N8O6S
chebi:86871				lignin cw compound-3060		414.13146766399996	C22H22O8	InChI=1S/C22H22O8/c1-27-17-7-13(8-18(28-2)21(17)25)5-15(11-23)16(12-24)6-14-9-19(29-3)22(26)20(10-14)30-4/h5-12,25-26H,1-4H3/b15-5+,16-6+	COC=1C=C(\\C=C(/C=O)\\C(=C\\C2=CC(=C(C(=C2)OC)O)OC)\\C=O)C=C(C1O)OC	XROCIMVSAJQUIX-IAGONARPSA-N				formula	C22H22O8
chebi:74809				pelargonidin 3-O-beta-D-sambubioside		OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	565.50010	Pelargonidin 3-sambubioside	5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside	InChI=1S/C26H28O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-7,15,18-22,24-27,31-35H,8-9H2,(H2-,28,29,30)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1	C26H29O14	NKUOSFBSKVBOJC-AOBOYTTNSA-O		chebi:71506		kegg	C20489;	;reaxys	21563793;	;formula	C26H29O14;	;lipid_maps_instance	LMPK12010017
chebi:109371				4-chloro-N-(1-propyl-2-benzimidazolyl)-3-(1-pyrrolidinylsulfonyl)benzamide		DBQAKCWLWNCHLC-UHFFFAOYSA-N	446.952	CCCN1C2=CC=CC=C2N=C1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N4CCCC4	InChI=1S/C21H23ClN4O3S/c1-2-11-26-18-8-4-3-7-17(18)23-21(26)24-20(27)15-9-10-16(22)19(14-15)30(28,29)25-12-5-6-13-25/h3-4,7-10,14H,2,5-6,11-13H2,1H3,(H,23,24,27)	C21H23ClN4O3S		chebi:35358		lincs	LSM-20769;	;formula	C21H23ClN4O3S
chebi:65984				guangsangon M		(2R)-2-{5-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-7-hydroxy-2,3-dihydro-4H-chromen-4-one	InChI=1S/C35H30O10/c1-16-8-24(20-5-2-17(36)10-27(20)39)34(35(44)22-7-4-18(37)11-28(22)40)25(9-16)23-13-26(30(42)14-29(23)41)33-15-31(43)21-6-3-19(38)12-32(21)45-33/h2-7,9-14,24-25,33-34,36-42H,8,15H2,1H3/t24-,25+,33-,34-/m1/s1	CC1=C[C@H]([C@@H]([C@H](C1)c1ccc(O)cc1O)C(=O)c1ccc(O)cc1O)c1cc([C@H]2CC(=O)c3ccc(O)cc3O2)c(O)cc1O	610.60670	MCJGDQGGKNEZHE-AIDFWXSXSA-N	C35H30O10		chebi:76224	chebi:38739		pmid	15467233;	;formula	C35H30O10;	;reaxys	9891038
chebi:105324				N-(1,3-benzodioxol-5-yl)-2-(5-methyl-2-furanyl)-3-imidazo[1,2-a]pyrimidinamine		C18H14N4O3	ZTWDOLCMYNFAIW-UHFFFAOYSA-N	CC1=CC=C(O1)C2=C(N3C=CC=NC3=N2)NC4=CC5=C(C=C4)OCO5	334.329	InChI=1S/C18H14N4O3/c1-11-3-5-14(25-11)16-17(22-8-2-7-19-18(22)21-16)20-12-4-6-13-15(9-12)24-10-23-13/h2-9,20H,10H2,1H3				lincs	LSM-16687;	;formula	C18H14N4O3
chebi:80673				Isoandrocymbine		InChI=1S/C21H25NO5/c1-22-8-7-21-11-17(25-2)15(23)10-13(21)14(22)6-5-12-9-16(24)19(26-3)20(27-4)18(12)21/h9-11,14,24H,5-8H2,1-4H3/t14-,21+/m0/s1	COC1=C[C@@]23CCN(C)[C@@H](CCc4cc(O)c(OC)c(OC)c24)C3=CC1=O	IJGDMFUAWANQSX-LHSJRXKWSA-N	C21H25NO5	371.42690				kegg	C16708;	;formula	C21H25NO5
chebi:58394				7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate		3-deoxy-D-arabino-2-heptulosonate 7-phosphate	285.12210	PJWIPEXIFFQAQZ-PUFIMZNGSA-K	C7H10O10P	7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate	3-deoxy-7-O-phosphono-D-arabino-hept-2-ulosonate	O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O	7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate anion	7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate(1-)	3-deoxy-D-erythro-hept-2-ulosonate 7-phosphate	InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/p-3/t3-,5-,6+/m1/s1		chebi:63551	chebi:35757		reaxys	9149659;	;formula	C7H10O10P
chebi:48659				2-[5-phenoxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoic acid		2-[5-phenoxy-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]pentanoic acid	C24H21F3O3	InChI=1S/C24H21F3O3/c1-2-6-22(23(28)29)18-13-17(16-9-11-19(12-10-16)24(25,26)27)14-21(15-18)30-20-7-4-3-5-8-20/h3-5,7-15,22H,2,6H2,1H3,(H,28,29)	YUKWJJUIYSFQHR-UHFFFAOYSA-N	CCCC(C(O)=O)c1cc(Oc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F	2-(5-(phenoxy)-4'-trifluoromethyl-biphenyl-3-yl)-pentanoic acid	414.41695		chebi:48660		patent	EP1849762;	;formula	C24H21F3O3
chebi:88560				PI(18:0/16:0)		839.087	C43H83O13P	AWOYEONIQYBDHZ-HGTJTCKHSA-N	1-Octadecanoyl-2-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	[(2R)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	Phosphatidylinositol(18:0/16:0)	1-Stearoyl-2-palmitoyl-sn-glycero-3-phosphoinositol	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O	PIno(18:0/16:0)	PI(34:0)	InChI=1S/C43H83O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h35,38-43,46-50H,3-34H2,1-2H3,(H,51,52)/t35-,38?,39-,40?,41?,42?,43-/m1/s1	Phosphatidylinositol(34:0)	PIno(34:0)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09805;	;metacyc	Phosphatidylinositols;	;formula	C43H83O13P;	;pmid	20671299
chebi:52158				monochlorobimane		C10H11ClN2O2	InChI=1S/C10H11ClN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3	SUIPVTCEECPFIB-UHFFFAOYSA-N	3-(chloromethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione	226.66000	Cc1c(C)c(=O)n2n1c(CCl)c(C)c2=O	NSC602733				cas	76421-73-3;	;beilstein	4440901;	;formula	C10H11ClN2O2
chebi:131357				2-methyl-1,2-butanediol		104.148	DOPZLYNWNJHAOS-UHFFFAOYSA-N	C5H12O2	InChI=1S/C5H12O2/c1-3-5(2,7)4-6/h6-7H,3-4H2,1-2H3	2-methylbutane-1,2-diol	C(C(CO)(O)C)C				cas	41051-72-3;	;metacyc	CPD-19060;	;formula	C5H12O2;	;reaxys	1731915
chebi:9012				Salmeterol xinafoate		C25H37NO4.C11H8O3	Serevent	Salmeterol xinafoate				cas	94749-08-3;	;kegg	D00687;	;formula	C25H37NO4.C11H8O3
chebi:87598				7alpha-hydroxyestradiol		288.382	estra-1(10),2,4-triene-3,7alpha,17beta-triol	(7alpha,17beta)-estra-1,3,5(10)-trien-3,7,17-triol	CQPNIWHVQNCXHA-HTPGKPQGSA-N	7alpha-hydroxy-beta-estradiol	Estra-1,3,5(10)-triene-3,7,17-triol	InChI=1S/C18H24O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h2-3,8,13-17,19-21H,4-7,9H2,1H3/t13-,14+,15-,16+,17-,18+/m1/s1	C1=C2C(C[C@H]([C@]3([C@@]4(CC[C@@H]([C@]4(CC[C@@]32[H])C)O)[H])[H])O)=CC(=C1)O	7alpha-hydroxy-17beta-estradiol	estra-1,3,5(10)-triene-3,7alpha,17beta-triol	7alpha-hydroxyestradiol-17beta	(7alpha,17beta)-estra-1(10),2,4-triene-3,7,17-triol	C18H24O3	NSC 89844				cas	3398-11-6;	;pmid	12011817	12865317;	;formula	C18H24O3;	;reaxys	2622731
chebi:71429				deaminoneuraminic acid		KDN	C9H16O9	2-keto-3-deoxy-D-glycero-D-galacto-nononic acid	(6R)-3-deoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-L-threo-hex-2-ulopyranosonic acid	268.21790	InChI=1S/C9H16O9/c10-2-4(12)6(14)7-5(13)3(11)1-9(17,18-7)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/t3-,4+,5+,6+,7+,9?/m0/s1	CLRLHXKNIYJWAW-QBTAGHCHSA-N	3-deoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid	[H][C@]1(OC(O)(C[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO		chebi:24963		pmid	10385976	9703955	21999534	21247893	21618135	10460471	22975979	16897182;	;formula	C9H16O9
chebi:118420				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]urea		VMTZMCYUUHONMK-JYJNAYRXSA-N	C19H28N4O5	CC1=C(C(=NO1)C)NC(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)N3CCCCC3	InChI=1S/C19H28N4O5/c1-12-18(13(2)28-22-12)21-19(26)20-15-7-6-14(27-16(15)11-24)10-17(25)23-8-4-3-5-9-23/h6-7,14-16,24H,3-5,8-11H2,1-2H3,(H2,20,21,26)/t14-,15-,16-/m0/s1	392.450				lincs	LSM-29869;	;formula	C19H28N4O5
chebi:277842				amphotericin B methyl ester		C48H75NO17	methyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate	[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(=O)OC)O2	938.10560	Methylamphotericin B	UAZIZEMIKKIBCA-TYVGYKFWSA-N	AME	Amphotericin B Me Ester	InChI=1S/C48H75NO17/c1-28-18-16-14-12-10-8-6-7-9-11-13-15-17-19-35(65-47-45(59)42(49)44(58)31(4)64-47)25-39-41(46(60)62-5)38(55)27-48(61,66-39)26-34(52)23-37(54)36(53)21-20-32(50)22-33(51)24-40(56)63-30(3)29(2)43(28)57/h6-19,28-39,41-45,47,50-55,57-59,61H,20-27,49H2,1-5H3/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+/t28-,29-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39-,41+,42-,43+,44+,45-,47-,48+/m0/s1		chebi:25248	chebi:25106		cas	36148-89-7;	;beilstein	6264916;	;reaxys	6264916;	;formula	C48H75NO17;	;pmid	22788845
chebi:28373		chebi:22585	chebi:2763		antioside		VRDSLDHRGHMDAC-KDCJLTIJSA-N	3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,12beta,14-trihydroxy-5beta-card-20(22)-enolide	C29H44O10	[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1	Antioside	InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)19-11-20(30)27(3)17(15-10-21(31)37-13-15)6-9-29(27,36)18(19)5-8-28(26,35)12-16/h10,14,16-20,22-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1	552.65366	Antiogenin 3-O-alpha-L-rhamnoside		chebi:27848		beilstein	71168;	;cas	3981-16-6;	;kegg	C08848;	;knapsack	C00003602;	;formula	C29H44O10
chebi:130346				(6S,7R,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CN=CC=C5	InChI=1S/C28H31N3O3/c32-19-25-28(23-12-10-21(11-13-23)9-8-20-5-2-1-3-6-20)24-17-30(18-27(34)31(24)25)26(33)15-22-7-4-14-29-16-22/h4,7,10-14,16,20,24-25,28,32H,1-3,5-6,15,17-19H2/t24-,25-,28-/m1/s1	C28H31N3O3	LTPPVAHCAPZBBO-INNMJMHTSA-N	457.565				lincs	LSM-41895;	;formula	C28H31N3O3
chebi:113659				(2R,3R)-10-amino-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one		307.389	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N)O[C@H]1CNC)[C@H](C)CO	CZXYLKJVFUIZEK-GYSYKLTISA-N	C16H25N3O3	InChI=1S/C16H25N3O3/c1-10-8-19(11(2)9-20)16(21)12-5-4-6-13(17)15(12)22-14(10)7-18-3/h4-6,10-11,14,18,20H,7-9,17H2,1-3H3/t10-,11-,14+/m1/s1		chebi:35618		lincs	LSM-25091;	;formula	C16H25N3O3
chebi:115366				N-[(5S,6R,9S)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C24H35N3O5/c1-6-22(28)25-18-9-10-19-20(11-18)32-14-16(3)27(23(29)17-7-8-17)12-15(2)21(31-5)13-26(4)24(19)30/h9-11,15-17,21H,6-8,12-14H2,1-5H3,(H,25,28)/t15-,16+,21-/m1/s1	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3CC3)C)OC)C	VQXGITUCISALNO-VWKPWSFCSA-N	C24H35N3O5	445.553		chebi:24995		lincs	LSM-26823;	;formula	C24H35N3O5
chebi:94381				1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethyl-2-butanol		CC(CN(C)C)C(C)(CC1=CC=C(C=C1)Cl)O	255.784	C14H22ClNO	KVHHQGIIZCJATJ-UHFFFAOYSA-N	InChI=1S/C14H22ClNO/c1-11(10-16(3)4)14(2,17)9-12-5-7-13(15)8-6-12/h5-8,11,17H,9-10H2,1-4H3				lincs	LSM-5055;	;formula	C14H22ClNO
chebi:8205				Picrotin		CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]33C(=O)O[C@H]2[C@]13C	C15H18O7	310.300	Picrotin	RYEFFICCPKWYML-QCGISDTRSA-N	InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1				cas	21416-53-5;	;kegg	C09528;	;knapsack	C00003349;	;formula	C15H18O7
chebi:107769				N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-propyl-2-pyridinecarboxamide		XLYAGNZIBZOLQP-UHFFFAOYSA-N	C20H21N3O2	CCCN(CC1=CC2=C(C=C(C=C2)C)NC1=O)C(=O)C3=CC=CC=N3	335.400	InChI=1S/C20H21N3O2/c1-3-10-23(20(25)17-6-4-5-9-21-17)13-16-12-15-8-7-14(2)11-18(15)22-19(16)24/h4-9,11-12H,3,10,13H2,1-2H3,(H,22,24)				lincs	LSM-19146;	;formula	C20H21N3O2
chebi:121980				2-[[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]thio]methyl]-1H-quinazolin-4-one		IECJXZRDSYZSHQ-UHFFFAOYSA-N	C17H19N9OS	397.459	CCNC1=NC2=NN=C(N2C(=N1)NCC)SCC3=NC(=O)C4=CC=CC=C4N3	InChI=1S/C17H19N9OS/c1-3-18-14-22-15(19-4-2)26-16(23-14)24-25-17(26)28-9-12-20-11-8-6-5-7-10(11)13(27)21-12/h5-8H,3-4,9H2,1-2H3,(H,20,21,27)(H2,18,19,22,23,24)				lincs	LSM-33423;	;formula	C17H19N9OS
chebi:51791				faropenem(1-)		284.30930	HGGAKXAHAYOLDJ-YZJVMBJSSA-M	[H][C@@]1(CCCO1)C1=C(N2C(=O)C(C(C)O)[C@@]2([H])S1)C([O-])=O	(5R)-6-(1-hydroxyethyl)-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate	6-(1-hydroxyethyl)-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylate	InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/p-1/t5?,6-,7?,11-/m1/s1	C12H14NO5S		chebi:35996		formula	C12H14NO5S
chebi:51128				acamprosate(1-)		InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)/p-1	CC(=O)NCCCS([O-])(=O)=O	C5H10NO4S	AFCGFAGUEYAMAO-UHFFFAOYSA-M	3-acetamidopropane-1-sulfonate	180.20324		chebi:33554		formula	C5H10NO4S
chebi:45863		chebi:45862	chebi:7887		paclitaxel		(2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha R*,betaS*),11alpha,12alpha,12balpha))-beta-(Benzoylamino)-alpha-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester	[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C	InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1	taxol	C47H51NO14	TAXOL	Paclitaxel	5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine	853.90618	RCINICONZNJXQF-MZXODVADSA-N	4alpha,10beta-bis(acetyloxy)-13alpha-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyloxy]-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate	Taxol A				wikipedia	Paclitaxel;	;pdbechem	TA1;	;kegg	C07394	D00491;	;formula	C47H51NO14	853.90618;	;cas	33069-62-4;	;drugbank	DB01229;	;knapsack	C00002365
chebi:90795				bacteriochlorophyllide a(2-)		bacteriochlorophyllide a	C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C	C35H34MgN4O6	630.974	JFXNCOJBSRTSND-PFKXLOMBSA-K	InChI=1S/C35H37N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-15,19-20H,8-10H2,1-7H3,(H3,36,37,38,39,40,41,42,43);/q-1;+2/p-3/t14-,15+,19-,20+;/m1./s1	{3-[(3S,4S,13R,14R)-9-acetyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-13,14-dihydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(4-)}magnesate(2-)		chebi:35757		pmid	26088139;	;formula	C35H34MgN4O6;	;metacyc	CPD-9066
chebi:31531				Efloxate		C19H16O5	Efloxate				cas	119-41-5;	;kegg	D01135;	;formula	C19H16O5
chebi:108857				N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		C30H41N5O5	551.678	InChI=1S/C30H41N5O5/c1-20-17-35(21(2)19-36)28(37)16-23-15-25(32-29(38)22-11-13-31-14-12-22)9-10-26(23)40-27(20)18-34(3)30(39)33-24-7-5-4-6-8-24/h9-15,20-21,24,27,36H,4-8,16-19H2,1-3H3,(H,32,38)(H,33,39)/t20-,21+,27+/m1/s1	OBYISRQTVLJVSP-BUEREQSYSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO		chebi:25529		lincs	LSM-20256;	;formula	C30H41N5O5
chebi:92711				7-[4-(2-furanylmethyl)-1-piperazinyl]-2-(3-methoxyphenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidine		417.504	C24H27N5O2	CC1=C(N2C(=CC(=N2)C3=CC(=CC=C3)OC)N=C1C)N4CCN(CC4)CC5=CC=CO5	PCMYUPRQHKUXDL-UHFFFAOYSA-N	InChI=1S/C24H27N5O2/c1-17-18(2)25-23-15-22(19-6-4-7-20(14-19)30-3)26-29(23)24(17)28-11-9-27(10-12-28)16-21-8-5-13-31-21/h4-8,13-15H,9-12,16H2,1-3H3				lincs	LSM-2896;	;formula	C24H27N5O2
chebi:99586				2-[(3S,6aR,8R,10aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(1-piperidinyl)ethanone		446.537	C1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3CC4=CC5=C(C=C4)OCO5)O	InChI=1S/C24H34N2O6/c27-18-13-26(12-17-4-7-21-22(10-17)31-16-30-21)20-6-5-19(32-23(20)15-29-14-18)11-24(28)25-8-2-1-3-9-25/h4,7,10,18-20,23,27H,1-3,5-6,8-9,11-16H2/t18-,19+,20+,23-/m0/s1	C24H34N2O6	TYHBJRPCTKOJBR-VAWZGJIGSA-N				lincs	LSM-10965;	;formula	C24H34N2O6
chebi:129307				LSM-40858		446.539	C27H30N2O4	C1COCCC1C(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	InChI=1S/C27H30N2O4/c30-18-24-26(21-10-8-20(9-11-21)7-6-19-4-2-1-3-5-19)23-16-28(17-25(31)29(23)24)27(32)22-12-14-33-15-13-22/h1-11,22-24,26,30H,12-18H2/t23-,24+,26-/m0/s1	POYXIPLFSJWUBD-GSLIJJQTSA-N				lincs	LSM-40858;	;formula	C27H30N2O4
chebi:102122				N-[2-[(2S,5S,6R)-5-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide		InChI=1S/C21H24N4O6/c26-11-19-15(25-20(27)13-1-4-17-18(9-13)30-12-29-17)3-2-14(31-19)5-6-24-21(28)16-10-22-7-8-23-16/h1,4,7-10,14-15,19,26H,2-3,5-6,11-12H2,(H,24,28)(H,25,27)/t14-,15-,19-/m0/s1	OAEJMSHQDKFBTQ-DOXZYTNZSA-N	C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)C2=NC=CN=C2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	428.439	C21H24N4O6				lincs	LSM-13482;	;formula	C21H24N4O6
chebi:115878				N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C)C)OC)C	C22H35N3O4	405.532	GQKMEBDXNYRVIF-RZQQEMMASA-N	InChI=1S/C22H35N3O4/c1-7-8-21(26)23-17-9-10-18-19(11-17)29-14-16(3)24(4)12-15(2)20(28-6)13-25(5)22(18)27/h9-11,15-16,20H,7-8,12-14H2,1-6H3,(H,23,26)/t15-,16+,20+/m0/s1		chebi:24995		lincs	LSM-27335;	;formula	C22H35N3O4
chebi:77344				1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate		1-stearoyl-2-linoleoyl-phosphatidylinositol 5-phosphate	943.08640	Phosphatidylinositol Phosphate(18:0/18:2)	OUZMDNVZLWWNFQ-JSYSIXJVSA-N	PIP(36:2)	Phosphatidylinositol Phosphate(18:0/18:2omega6)	Phosphatidylinositol Phosphate(36:2)	PIP(18:0/18:2omega6)	InChI=1S/C45H84O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h12,14,18,20,37,40-45,48-51H,3-11,13,15-17,19,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b14-12-,20-18-/t37-,40-,41-,42-,43-,44+,45-/m1/s1	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	C45H84O16P2	PIP(18:0/18:2)	(2R)-1-[(hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(octadecanoyloxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate	PIP[3'](18:0/18:2(9Z,12Z))	Phosphatidylinositol Phosphate(18:0/18:2n6)	1-octadecanoyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate	PIP(18:0/18:2(9Z,12Z))	PIP(18:0/18:2n6)		chebi:16500		hmdb	HMDB09951;	;formula	C45H84O16P2
chebi:82473				HC Red No. 3		GZGZVOLBULPDFD-UHFFFAOYSA-N	2-[(4-Amino-2-nitrophenyl)amino]-ethanol	Nc1ccc(NCCO)c(c1)[N+]([O-])=O	InChI=1S/C8H11N3O3/c9-6-1-2-7(10-3-4-12)8(5-6)11(13)14/h1-2,5,10,12H,3-4,9H2	C8H11N3O3	197.19120				cas	2871-01-4;	;kegg	C19430;	;formula	C8H11N3O3
chebi:130397				[(1R)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'-(4-methoxyphenyl)sulfonyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		InChI=1S/C32H37N3O6S/c1-39-23-8-11-25(12-9-23)42(37,38)35-16-14-32(15-17-35)21-34(19-22-6-4-5-7-29(22)41-3)28(20-36)31-30(32)26-13-10-24(40-2)18-27(26)33-31/h4-13,18,28,33,36H,14-17,19-21H2,1-3H3/t28-/m0/s1	591.720	C32H37N3O6S	COC1=CC=C(C=C1)S(=O)(=O)N2CCC3(CC2)CN([C@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)CC6=CC=CC=C6OC	GLVBIXWSAPOEAD-NDEPHWFRSA-N				lincs	LSM-41946;	;formula	C32H37N3O6S
chebi:46646				D-xyluronic acid		VQUZNVATTCZTQO-NUNKFHFFSA-N	InChI=1S/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h1-4,7-9H,(H,10,11)/t2-,3+,4-/m0/s1	D-xyluronic acid	164.11342	[H][C@](O)(C=O)[C@@]([H])(O)[C@]([H])(O)C(O)=O	C5H8O6		chebi:33550		beilstein	1725519;	;formula	C5H8O6
chebi:32752				selenocysteinate(1-)		ZKZBPNGNEQAJSX-UHFFFAOYSA-M	NC(C[SeH])C([O-])=O	167.04528	InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1	selenocysteinate(1-)	C3H6NO2Se	2-amino-3-selanylpropanoate	selenocysteine monoanion	hydrogen selenocysteinate		chebi:33558		formula	C3H6NO2Se
chebi:111861				1-[(4R,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	AWYPCRXSVTZAPT-SVMVAKDDSA-N	C25H41N5O5	InChI=1S/C25H41N5O5/c1-16(2)26-25(33)27-19-9-10-21-20(11-19)24(32)29(7)13-22(34-8)17(3)12-30(18(4)15-35-21)23(31)14-28(5)6/h9-11,16-18,22H,12-15H2,1-8H3,(H2,26,27,33)/t17-,18+,22-/m0/s1	491.625		chebi:24995		lincs	LSM-23274;	;formula	C25H41N5O5
chebi:86633				G b S c CA acetate		CC(=O)OC/C=C/C1=CC=2C(COC(C)=O)C(C3=CC(=C(C(=C3)OC)OC(COC(C)=O)C(C=4C=CC(=C(C4)OC)OC(C)=O)OC(C)=O)OC)OC2C(=C1)OC	InChI=1S/C41H46O16/c1-22(42)51-14-10-11-27-15-30-31(20-52-23(2)43)38(57-40(30)34(16-27)48-7)29-18-35(49-8)41(36(19-29)50-9)56-37(21-53-24(3)44)39(55-26(5)46)28-12-13-32(54-25(4)45)33(17-28)47-6/h10-13,15-19,31,37-39H,14,20-21H2,1-9H3/b11-10+	C41H46O16	WLEIMZUKMZSGEV-ZHACJKMWSA-N	794.278585392				formula	C41H46O16
chebi:140261		chebi:277343	chebi:705348	chebi:206536		adenosine-5'-(N-propyl)carboxamide		1-(6-Amino-9H-purin-9-yl)-1-deoxy-N-propylribofuranuronamide	CCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	C13H18N6O4	InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1	UQGKLARJCHZHSS-QRIDJOKKSA-N	(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-N-propyltetrahydrofuran-2-carboxamide	322.31980		chebi:22260	chebi:29347		cas	57872-80-7;	;pmid	11170630	10212124	7365748;	;formula	C13H18N6O4
chebi:68830				O-decanoylcarnitine		315.449	decanoylcarnitine	LZOSYCMHQXPBFU-UHFFFAOYSA-N	3-(decanoyloxy)-4-(trimethylammonio)butanoate	InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3	O(C(C[N+](C)(C)C)CC([O-])=O)C(CCCCCCCCC)=O	C17H33NO4		chebi:17387	chebi:87658		cas	1492-27-9;	;hmdb	HMDB00651;	;pmid	22770225	23315938;	;formula	C17H33NO4;	;reaxys	4145303
chebi:48977				2-methoxy-5-nitroaniline		COc1ccc(cc1N)[N+]([O-])=O	2-Amino-4-nitroanisole	2-Methoxy-5-nitroaniline	NIPDVSLAMPAWTP-UHFFFAOYSA-N	5-Nitro-o-anisidine	Azoamine Scarlet K	2-Methoxy-5-nitrobenzenamine	Fast Scarlet R	2-methoxy-5-nitroaniline	5-Nitro-2-methoxyaniline	InChI=1S/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3	C7H8N2O3	168.15010	2-Amino-1-methoxy-4-nitrobenzene		chebi:48976		beilstein	879620;	;cas	99-59-2;	;kegg	C19469;	;formula	C7H8N2O3
chebi:80104				Soraphen O		CCC(=O)C[C@H](O)[C@H](CCCC[C@@H](O)c1ccccc1)OC	C18H28O4	OJOVKWRNDCVECM-SQNIBIBYSA-N	308.41250	InChI=1S/C18H28O4/c1-3-15(19)13-17(21)18(22-2)12-8-7-11-16(20)14-9-5-4-6-10-14/h4-6,9-10,16-18,20-21H,3,7-8,11-13H2,1-2H3/t16-,17+,18+/m1/s1		chebi:2571		kegg	C15818;	;formula	C18H28O4
chebi:65597				cassiarin B		C18H19NO4	InChI=1S/C18H19NO4/c1-11-7-13-9-14(20)10-16-18(13)15(8-12(2)23-16)19(11)6-4-5-17(21)22-3/h7-10H,4-6H2,1-3H3	COC(=O)CCCn1c(C)cc2cc(=O)cc3oc(C)cc1c23	313.34780	methyl 4-(2,5-dimethyl-8-oxopyrano[2,3,4-ij]isoquinolin-4(8H)-yl)butanoate	OTLORQJLOJHVHW-UHFFFAOYSA-N		chebi:25248	chebi:51689		pmid	17685627	18570405;	;formula	C18H19NO4;	;reaxys	11166746
chebi:29732				dTDP-L-oleandrose		KXTSABXLDGUXAE-BNESJGNISA-N	InChI=1S/C17H28N2O14P2/c1-8-6-19(17(23)18-16(8)22)13-4-10(20)12(31-13)7-29-34(24,25)33-35(26,27)32-14-5-11(28-3)15(21)9(2)30-14/h6,9-15,20-21H,4-5,7H2,1-3H3,(H,24,25)(H,26,27)(H,18,22,23)/t9-,10-,11-,12+,13+,14+,15-/m0/s1	C17H28N2O14P2	CO[C@H]1C[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O[C@@H](C)[C@@H]1O	dTDP-L-oleandrose	546.357				cas	130832-66-5;	;kegg	C11921;	;formula	C17H28N2O14P2
chebi:129780				N-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C27H40N2O5S/c1-19-16-29(20(2)18-30)35(32,33)26-14-13-23(21-9-7-8-10-21)15-24(26)34-25(19)17-28(3)27(31)22-11-5-4-6-12-22/h9,13-15,19-20,22,25,30H,4-8,10-12,16-18H2,1-3H3/t19-,20+,25+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4CCCCC4)[C@H](C)CO	BAVJOCCOTRWQAG-WZOHSFFVSA-N	C27H40N2O5S	504.684		chebi:35618		lincs	LSM-41331;	;formula	C27H40N2O5S
chebi:100660				LSM-12034		C1[C@@H]2[C@H]([C@@H]([C@@H](N2)C3=CC=C(C(=O)N31)C4=CC(=CC=C4)F)C(=O)NCC5=CC=CC=C5)CO	VSJWYLDRVGFTPJ-SCPDWHHUSA-N	InChI=1S/C25H24FN3O3/c26-17-8-4-7-16(11-17)18-9-10-21-23-22(24(31)27-12-15-5-2-1-3-6-15)19(14-30)20(28-23)13-29(21)25(18)32/h1-11,19-20,22-23,28,30H,12-14H2,(H,27,31)/t19-,20-,22+,23+/m1/s1	C25H24FN3O3	433.476				lincs	LSM-12034;	;formula	C25H24FN3O3
chebi:108304				2-amino-N-[3-methoxy-5-[oxo-[3-(trifluoromethyl)anilino]methyl]phenyl]-4-thiazolecarboxamide		COC1=CC(=CC(=C1)NC(=O)C2=CSC(=N2)N)C(=O)NC3=CC=CC(=C3)C(F)(F)F	UJAVEIIDOSHHHM-UHFFFAOYSA-N	436.409	InChI=1S/C19H15F3N4O3S/c1-29-14-6-10(5-13(8-14)25-17(28)15-9-30-18(23)26-15)16(27)24-12-4-2-3-11(7-12)19(20,21)22/h2-9H,1H3,(H2,23,26)(H,24,27)(H,25,28)	C19H15F3N4O3S		chebi:22702		lincs	LSM-19681;	;formula	C19H15F3N4O3S
chebi:99731				2-[(3S,6aR,8R,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyridin-4-ylethyl)acetamide		C18H27N3O4	InChI=1S/C18H27N3O4/c22-14-10-21-16-2-1-15(25-17(16)12-24-11-14)9-18(23)20-8-5-13-3-6-19-7-4-13/h3-4,6-7,14-17,21-22H,1-2,5,8-12H2,(H,20,23)/t14-,15+,16+,17-/m0/s1	349.425	RNNHPDFMCSWFHC-HZMVEIRTSA-N	C1C[C@@H]2[C@H](COC[C@H](CN2)O)O[C@H]1CC(=O)NCCC3=CC=NC=C3				lincs	LSM-11110;	;formula	C18H27N3O4
chebi:114974				3-amino-N-(2-chlorophenyl)-4-(1-pyrrolidinyl)benzenesulfonamide		RCPBHQKTURGGOV-UHFFFAOYSA-N	351.853	C16H18ClN3O2S	C1CCN(C1)C2=C(C=C(C=C2)S(=O)(=O)NC3=CC=CC=C3Cl)N	InChI=1S/C16H18ClN3O2S/c17-13-5-1-2-6-15(13)19-23(21,22)12-7-8-16(14(18)11-12)20-9-3-4-10-20/h1-2,5-8,11,19H,3-4,9-10,18H2				lincs	LSM-26436;	;formula	C16H18ClN3O2S
chebi:104562				1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		462.583	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC)C	WKMZWDZZZDEYCM-WWMYMODYSA-N	InChI=1S/C24H38N4O5/c1-7-11-25-24(31)26-18-9-10-20-19(12-18)23(30)27(5)14-21(32-6)16(3)13-28(22(29)8-2)17(4)15-33-20/h9-10,12,16-17,21H,7-8,11,13-15H2,1-6H3,(H2,25,26,31)/t16-,17+,21+/m1/s1	C24H38N4O5		chebi:24995		lincs	LSM-15926;	;formula	C24H38N4O5
chebi:29631				Micrococcin		BRN1070340	Micrococcin	InChI=1S/C48H49N13O9S6/c1-8-24(37(65)49-12-20(5)62)51-38(66)28-15-73-46(56-28)32-18-74-45(58-32)26-11-10-23-36(50-26)27-13-75-48(53-27)35(22(7)64)61-41(69)31-17-76-47(57-31)33(19(3)4)59-39(67)30-16-72-44(55-30)25(9-2)52-42(70)34(21(6)63)60-40(68)29-14-71-43(23)54-29/h8-11,13-22,33-35,62-64H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b24-8-,25-9-/t20-,21+,22+,33+,34-,35-/m0/s1	Micrococcin P1	MQGFYNRGFWXAKA-GXSYYHJRSA-N	C48H49N13O9S6	C\\C=C(/NC(=O)c1csc(n1)-c1csc(n1)-c1ccc2-c3nc(cs3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N\\C(=C/C)c3nc(cs3)C(=O)N[C@H](C(C)C)c3nc(cs3)C(=O)N[C@@H]([C@@H](C)O)c3nc(cs3)-c2n1)C(=O)NC[C@H](C)O		chebi:24995		cas	67401-56-3;	;kegg	C12051;	;formula	C48H49N13O9S6
chebi:105000				2-(4-methyl-1-piperazinyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide		CN1CCN(CC1)CC(=O)NC2=NN=C(S2)C3=CC=CS3	323.440	C13H17N5OS2	InChI=1S/C13H17N5OS2/c1-17-4-6-18(7-5-17)9-11(19)14-13-16-15-12(21-13)10-3-2-8-20-10/h2-3,8H,4-7,9H2,1H3,(H,14,16,19)	SWBSSOSKHOTSJZ-UHFFFAOYSA-N		chebi:22475		lincs	LSM-16363;	;formula	C13H17N5OS2
chebi:116502				N-[3-(4-morpholinyl)propyl]-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-7-carboxamide		MHGCZFJPLAZOGN-UHFFFAOYSA-N	InChI=1S/C24H28N4O4/c29-22(25-10-4-11-27-13-15-32-16-14-27)19-7-8-20-21(17-19)26-24(31)28(23(20)30)12-9-18-5-2-1-3-6-18/h1-3,5-8,17H,4,9-16H2,(H,25,29)(H,26,31)	C1COCCN1CCCNC(=O)C2=CC3=C(C=C2)C(=O)N(C(=O)N3)CCC4=CC=CC=C4	436.504	C24H28N4O4				lincs	LSM-27957;	;formula	C24H28N4O4
chebi:29817				(hydridonitrato)oxidocarbonate(.1-)		KKFDJZZADQONDE-UHFFFAOYSA-M	HNCO(.-)	CHNO	InChI=1S/CH2NO/c2-1-3/h(H2,2,3)/p-1	(hydridonitrato)oxidocarbonate(.1-)	[O-][C]=N	43.02478				formula	CHNO
chebi:106410				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		FNWJNXZWDLFJNZ-KYTVRQNUSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=C4	479.612	C28H37N3O4	InChI=1S/C28H37N3O4/c1-19-15-31(16-21-8-6-5-7-9-21)20(2)18-35-25-13-12-23(29-27(32)22-10-11-22)14-24(25)28(33)30(3)17-26(19)34-4/h5-9,12-14,19-20,22,26H,10-11,15-18H2,1-4H3,(H,29,32)/t19-,20-,26+/m1/s1		chebi:24995		lincs	LSM-17769;	;formula	C28H37N3O4
chebi:102746				(2R,3R,3aS,9bS)-7-(1-cyclopentenyl)-1-ethyl-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		NBNQALGKJVWNKP-YQIMAOPZSA-N	CCN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CCCC4)[C@H]([C@@H]1C(=O)NCC5=CC(=CC=C5)OC)CO	463.570	InChI=1S/C27H33N3O4/c1-3-29-24-21(15-30-23(24)12-11-20(27(30)33)18-8-4-5-9-18)22(16-31)25(29)26(32)28-14-17-7-6-10-19(13-17)34-2/h6-8,10-13,21-22,24-25,31H,3-5,9,14-16H2,1-2H3,(H,28,32)/t21-,22-,24+,25-/m1/s1	C27H33N3O4		chebi:22475		lincs	LSM-14092;	;formula	C27H33N3O4
chebi:87707				(5Z)-3-oxotetradecenoyl-CoA(4-)		S(C(=O)CC(C/C=C\\CCCCCCCC)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O	(5Z)-3-ketotetradecenoyl-CoA(4-)	KADPWMJVUVWQNK-STFCKWFXSA-J	C35H54N7O18P3S	3-oxo-(5Z-tetradecenoyl)-CoA	985.828	(5Z)-3-oxotetradecenoyl-coenzyme A(4-)	(5Z)-3-ketotetradecenoyl-coenzyme A(4-)	InChI=1S/C35H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h11-12,21-22,24,28-30,34,46-47H,4-10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/b12-11-/t24-,28-,29-,30+,34-/m1/s1		chebi:57347	chebi:77331	chebi:83139		formula	C35H54N7O18P3S
chebi:125564				LSM-37094		CCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@](CCCC=CCCC[C@@](C(=O)N1)(C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)CCNC(=O)C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CC(C)C)CC(C)C	C102H176N32O23	2218.693	InChI=1S/C102H176N32O23/c1-17-19-30-68-85(146)126-71(50-55(5)6)89(150)128-72(51-56(7)8)92(153)133-101(15,95(156)119-60(13)81(142)118-59(12)82(143)125-74(53-75(103)137)91(152)129-73(52-62-35-37-63(136)38-36-62)90(151)127-70(49-54(3)4)88(149)123-69(39-40-77(139)140)86(147)120-64(80(104)141)31-26-44-114-97(105)106)42-24-22-20-21-23-25-43-102(16,96(157)130-68)134-94(155)79(58(11)18-2)132-87(148)67(34-29-47-117-100(111)112)122-83(144)65(32-27-45-115-98(107)108)121-84(145)66(33-28-46-116-99(109)110)124-93(154)78(57(9)10)131-76(138)41-48-113-61(14)135/h20-21,35-38,54-60,64-74,78-79,136H,17-19,22-34,39-53H2,1-16H3,(H2,103,137)(H2,104,141)(H,113,135)(H,118,142)(H,119,156)(H,120,147)(H,121,145)(H,122,144)(H,123,149)(H,124,154)(H,125,143)(H,126,146)(H,127,151)(H,128,150)(H,129,152)(H,130,157)(H,131,138)(H,132,148)(H,133,153)(H,134,155)(H,139,140)(H4,105,106,114)(H4,107,108,115)(H4,109,110,116)(H4,111,112,117)/t58-,59-,60-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,78-,79-,101+,102+/m0/s1	WIYXXSJAZGSVLH-UOFIIMQASA-N		chebi:15841		lincs	LSM-37094;	;formula	C102H176N32O23
chebi:118098				3-chloro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]benzenesulfonamide		C21H24ClN5O4S	KSHGYKMGUCEKKM-OZOXKJRCSA-N	C1C[C@H]([C@H](O[C@H]1CCN2C=C(N=N2)C3=CC=CC=N3)CO)NS(=O)(=O)C4=CC(=CC=C4)Cl	477.966	InChI=1S/C21H24ClN5O4S/c22-15-4-3-5-17(12-15)32(29,30)25-19-8-7-16(31-21(19)14-28)9-11-27-13-20(24-26-27)18-6-1-2-10-23-18/h1-6,10,12-13,16,19,21,25,28H,7-9,11,14H2/t16-,19-,21-/m1/s1				lincs	LSM-29547;	;formula	C21H24ClN5O4S
chebi:97209				LSM-8588		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H](C4=CC=CC=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO	583.718	C35H41N3O5	InChI=1S/C35H41N3O5/c1-23-19-38(24(2)21-39)34(40)32-31(28-17-11-12-18-29(28)37(32)4)27-16-10-9-15-26(27)22-43-30(23)20-36(3)35(41)33(42-5)25-13-7-6-8-14-25/h6-18,23-24,30,33,39H,19-22H2,1-5H3/t23-,24-,30+,33-/m1/s1	ZXKFKEACMTVYCV-OKNJLMBYSA-N		chebi:46867		lincs	LSM-8588;	;formula	C35H41N3O5
chebi:132022				12-hydroxyjasmonate		{(1R,2R)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl}acetate	InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/p-1/b2-1-/t9-,10-/m1/s1	C12H17O4	trans-12-hydroxyjasmonate	RZGFUGXQKMEMOO-BSANDHCLSA-M	C(=O)([O-])C[C@@H]1[C@H](C(CC1)=O)C/C=C\\CCO	225.261		chebi:35975	chebi:36059		metacyc	CPD-11253;	;formula	C12H17O4;	;pmid	26258762
chebi:87185				florfenicol		Nuflor	(-)-Florfenicol	D-threo-2,2-Dichloro-N-(alpha-(fluoromethyl)-beta-hydroxy-p-(methylsulfonyl)phenethyl)acetamide	358.21300	Sch 25298	AYIRNRDRBQJXIF-NXEZZACHSA-N	2,2-dichloro-N-{(1R,2S)-3-fluoro-1-hydroxy-1-[4-(methanesulfonyl)phenyl]propan-2-yl}acetamide	Sch-25298	InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1	C12H14Cl2FNO4S	CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl	florfenicol	Nuflor gold		chebi:35681	chebi:37622		wikipedia	Florfenicol;	;lincs	LSM-5287;	;kegg	D04194;	;formula	C12H14Cl2FNO4S;	;cas	73231-34-2;	;patent	EP14437	US4235892;	;pmid	25572306	25891823	25771961	25886128	25744433	25686865	25706107	25618189	25623169	25287575	25913426	25675893	25830490	25723132	25973625	26049592	25395188	25614968	26025252	25567063	25612770	25886555	25827198;	;reaxys	4202553
chebi:98460				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide		C28H29N3O5	InChI=1S/C28H29N3O5/c1-17(18-6-3-2-4-7-18)30-26(33)14-21-13-23-22-12-20(31-28(34)19-8-5-11-29-15-19)9-10-24(22)36-27(23)25(16-32)35-21/h2-12,15,17,21,23,25,27,32H,13-14,16H2,1H3,(H,30,33)(H,31,34)/t17-,21+,23+,25+,27-/m0/s1	487.548	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	SNGIXDWGPLKZOT-KCFOJUKOSA-N				lincs	LSM-9839;	;formula	C28H29N3O5
chebi:122942				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo(3-pyridinyl)methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		COC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CN=CC=C4	C21H22N2O6	InChI=1S/C21H22N2O6/c1-27-19(25)9-14-8-16-15-7-13(23-21(26)12-3-2-6-22-10-12)4-5-17(15)29-20(16)18(11-24)28-14/h2-7,10,14,16,18,20,24H,8-9,11H2,1H3,(H,23,26)/t14-,16-,18+,20+/m1/s1	398.410	RMTKIWQMYKPUOR-BIJSTVTOSA-N				lincs	LSM-34385;	;formula	C21H22N2O6
chebi:133178				6-ketopiperidine-2-carboxylate		FZXCPFJMYOQZCA-UHFFFAOYSA-M	C6H8NO3	N1C(CCCC1=O)C([O-])=O	InChI=1S/C6H9NO3/c8-5-3-1-2-4(7-5)6(9)10/h4H,1-3H2,(H,7,8)(H,9,10)/p-1	142.133	6-oxopiperidine-2-carboxylate		chebi:35757		pmid	8973642;	;formula	C6H8NO3
chebi:63817				4-acetamidosalicylate		4-acetamidosalicylate(1-)	YBTVSGCNBZPRBD-UHFFFAOYSA-M	InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14)/p-1	CC(=O)Nc1ccc(C([O-])=O)c(O)c1	N-acetyl-4-aminosalicyclate	4-acetamido-2-hydroxybenzoate	194.16410	C9H8NO4	N-acetyl-p-aminosalicyclate		chebi:25388	chebi:61666		formula	C9H8NO4
chebi:3738		chebi:569763		clemastine		(+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-phenylbenzyl)oxy)ethyl)-1-methylpyrrolidine	343.89000	Clemastine	(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine	C21H26ClNO	[H][C@@]1(CCCN1C)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1	clemastina	clemastinum	YNNUSGIPVFPVBX-NHCUHLMSSA-N	(+)-(2R)-2-[2-[[(R)-p-chloro-alpha-methyl-alpha-phenylbenzyl]oxy]ethyl]-1-methylpyrrolidine	InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1	clemastine				wikipedia	Clemastine;	;cas	15686-51-8;	;lincs	LSM-2655;	;kegg	D03535	C06913;	;formula	343.89000	C21H26ClNO;	;drugbank	DB00283;	;beilstein	6486432;	;patent	GB942152;	;pmid	18788725
chebi:50424				acrylate ester		prop-2-enoate esters	2-propenoate esters	acrylate esters	2-propenoate ester	prop-2-enoate ester		chebi:51702		
chebi:29483				3-Isopropylbut-3-enoyl-CoA		3-Isopropylbut-3-enoyl-CoA	CC(C)C(=C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	877.690	InChI=1S/C28H46N7O17P3S/c1-15(2)16(3)10-19(37)56-9-8-30-18(36)6-7-31-26(40)23(39)28(4,5)12-49-55(46,47)52-54(44,45)48-11-17-22(51-53(41,42)43)21(38)27(50-17)35-14-34-20-24(29)32-13-33-25(20)35/h13-15,17,21-23,27,38-39H,3,6-12H2,1-2,4-5H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23?,27-/m1/s1	C28H46N7O17P3S	WVYOQRLDVNRMEW-AXEMQUGESA-N				kegg	C11949;	;formula	C28H46N7O17P3S
chebi:111399				1-(2-methoxy-5-methylphenyl)-5-(2-oxanylmethylthio)tetrazole		CC1=CC(=C(C=C1)OC)N2C(=NN=N2)SCC3CCCCO3	320.412	QXXBRYHPFMNMKA-UHFFFAOYSA-N	InChI=1S/C15H20N4O2S/c1-11-6-7-14(20-2)13(9-11)19-15(16-17-18-19)22-10-12-5-3-4-8-21-12/h6-7,9,12H,3-5,8,10H2,1-2H3	C15H20N4O2S				lincs	LSM-22855;	;formula	C15H20N4O2S
chebi:33122				cyclodiborathiane		1,3,2,4-dithiadiboretane	cyclodiborathiane	InChI=1S/B2H2S2/c1-3-2-4-1/h1-2H	DEBWMFKKSSSTGC-UHFFFAOYSA-N	87.76988	B1SBS1	B2H2S2				gmelin	464003;	;formula	B2H2S2
chebi:129122				[(3aR,4S,9bR)-8-(3-methoxyphenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		C26H28N2O4S	464.579	InChI=1S/C26H28N2O4S/c1-17-6-3-4-9-25(17)33(30,31)28-13-12-21-24(16-29)27-23-11-10-19(15-22(23)26(21)28)18-7-5-8-20(14-18)32-2/h3-11,14-15,21,24,26-27,29H,12-13,16H2,1-2H3/t21-,24-,26-/m1/s1	RRFOQXNARJTCOZ-YMVVMYQSSA-N	CC1=CC=CC=C1S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CC(=CC=C5)OC)N[C@@H]3CO				lincs	LSM-40673;	;formula	C26H28N2O4S
chebi:27668		chebi:396	chebi:18751		(S)-3-hydroxylauroyl-CoA		(S)-3-hydroxylauroyl-coenzyme A	965.83728	(S)-3-Hydroxydodecanoyl-CoA	IJFLXRCJWPKGKJ-LXIXEQKWSA-N	(S)-3-hydroxydodecanoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxydodecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C33H58N7O18P3S	InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t21-,22+,26+,27+,28-,32+/m0/s1		chebi:20060	chebi:15455	chebi:61907		kegg	C05262;	;hmdb	HMDB03936;	;formula	C33H58N7O18P3S;	;lipid_maps_instance	LMFA07050012
chebi:9712				triflupromazine hydrochloride		Triflupromazine monohydrochloride	388.87879	Trifluopromazine hydrochloride	Triflupromazine hydrochloride	C18H19F3N2S.HCl	N,N-dimethyl-3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propan-1-amine hydrochloride	Triflupromazine HCl	FTNWXGFYRHWUKG-UHFFFAOYSA-N	10-(3-Dimethylaminopropyl)-2-(trifluoromethyl)phenothiazine hydrochloride	[H+].[Cl-].CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(F)(F)F	Fluopromazine monohydrochloride	InChI=1S/C18H19F3N2S.ClH/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H	10-(3-(Dimethylamino)propyl)-2-(trifluoromethyl)phenothiazine monohydrochloride				cas	1098-60-8;	;drugbank	DB00508;	;kegg	D00800;	;beilstein	3801519;	;formula	C18H19F3N2S.HCl
chebi:88642				PI(18:1(9Z)/20:4(8Z,11Z,14Z,17Z))		PIno(18:1w9/20:4w3)	Phosphatidylinositol(18:1w9/20:4w3)	PIno(18:1n9/20:4n3)	Phosphatidylinositol(18:1n9/20:4n3)	[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	885.114	1-Oleoyl-2-eicsoate	1-Oleoyl-2-eicsoatetraenoyl-sn-glycero-3-phosphoinositol	1-(9Z-Octadecenoyl)-2-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(18:1/20:4)	PI(18:1n9/20:4n3)	1-Oleoyl-2-eicsoic acid	XGZVRASBCZTHNO-QJXGYZSMSA-N	InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-22,24,39,42-47,50-54H,3-4,6,8-10,12,14-16,20,23,25-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,19-17-,21-18-,24-22-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	PIno(38:5)	PI(38:5)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])(O)=O	Phosphatidylinositol(38:5)	PI(18:1w9/20:4w3)	Phosphatidylinositol(18:1/20:4)	PI(18:1/20:4)	C47H81O13P		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09845;	;metacyc	Phosphatidylinositols;	;formula	C47H81O13P;	;pmid	20671299
chebi:113630				1-[[(2S,3R)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		DNNIAXRFSGYFCB-IQLGONJTSA-N	C34H43N5O5	InChI=1S/C34H43N5O5/c1-22-19-39(23(2)21-40)32(41)27-16-10-18-29(36-33(42)35-25-13-5-4-6-14-25)31(27)44-30(22)20-38(3)34(43)37-28-17-9-12-24-11-7-8-15-26(24)28/h7-12,15-18,22-23,25,30,40H,4-6,13-14,19-21H2,1-3H3,(H,37,43)(H2,35,36,42)/t22-,23-,30-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	601.737				lincs	LSM-25062;	;formula	C34H43N5O5
chebi:68207				N,N'-((1Z,3Z)-1-(4-hydroxyphenyl)-4-(4-methoxyphenyl)buta-1,3-diene-2,3-diyl)diformamide		338.35720	COc1ccc(cc1)\\C=C(NC=O)\\C(NC=O)=C\\c1ccc(O)cc1	TYQOIZVNOQGSQC-BJPQZVBLSA-N	InChI=1S/C19H18N2O4/c1-25-17-8-4-15(5-9-17)11-19(21-13-23)18(20-12-22)10-14-2-6-16(24)7-3-14/h2-13,24H,1H3,(H,20,22)(H,21,23)/b18-10-,19-11-	C19H18N2O4				pmid	21667925;	;formula	C19H18N2O4
chebi:70511				angustilobine B, (rac)-		IFPNVCKONQNHIZ-UHFFFAOYSA-N	COC(=O)C12COCC=C3CN(CCC13)Cc1c2[nH]c2ccccc12	C20H22N2O3	338.40030	InChI=1S/C20H22N2O3/c1-24-19(23)20-12-25-9-7-13-10-22(8-6-16(13)20)11-15-14-4-2-3-5-17(14)21-18(15)20/h2-5,7,16,21H,6,8-12H2,1H3				pmid	21043460;	;formula	C20H22N2O3
chebi:20476				4-sulfonatobenzoate(2-)		HWAQOZGATRIYQG-UHFFFAOYSA-L	(-)O3S-C6H4-COO(-)	4-sulfobenzoate	4-sulfonatobenzoate	200.16966	[O-]C(=O)c1ccc(cc1)S([O-])(=O)=O	4-sulphonatobenzoate	C7H4O5S	InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/p-2		chebi:36086		um-bbd_compid	c0304;	;kegg	C02236;	;formula	C7H4O5S
chebi:129644				N'-(2-aminophenyl)-N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide		InChI=1S/C36H53N5O5/c1-25-21-41(26(2)24-42)36(45)29-20-28(18-19-32(29)46-33(25)23-40(3)22-27-12-6-4-7-13-27)38-34(43)16-8-5-9-17-35(44)39-31-15-11-10-14-30(31)37/h10-11,14-15,18-20,25-27,33,42H,4-9,12-13,16-17,21-24,37H2,1-3H3,(H,38,43)(H,39,44)/t25-,26-,33+/m0/s1	635.838	HSCCSOBZYXDVBZ-RROHFTNDSA-N	C36H53N5O5	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO				lincs	LSM-41195;	;formula	C36H53N5O5
chebi:42797		chebi:5237		gabapentin		[1-(aminomethyl)cyclohexyl]acetic acid	1-(Aminomethyl)cyclohexaneacetic acid	InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)	171.23680	Neurontin	gabapentinum	gabapentina	C9H17NO2	NCC1(CCCCC1)CC(O)=O	UGJMXCAKCUNAIE-UHFFFAOYSA-N	gabapentin	gabapentine		chebi:33707		wikipedia	Gabapentin;	;pdbechem	GBN;	;kegg	D00332;	;formula	C9H17NO2;	;cas	60142-96-3;	;patent	EP1140793	WO2010023694	WO2005037784	WO2008060572	US2008269326	US2012046272	US2009292138	US2009043126	US2008103334;	;lincs	LSM-5716;	;reaxys	2359739;	;beilstein	2359739;	;hmdb	HMDB05015;	;drugbank	DB00996;	;pmid	22556282	23018586	22240859	22422817	22888801	22865488	22279347	23053645	22946876	22934077	22048285	22575516	22352861	22296650	22612015	22464746	22345405	22240839	22419014	22144034	22467888
chebi:81039				Epithienamycin A		C[C@H](O)[C@H]1[C@H]2CC(SCCNC(C)=O)=C(N2C1=O)C(O)=O	VUDXUIMGYZQRKK-IONOHQLYSA-N	C13H18N2O5S	InChI=1S/C13H18N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/t6-,8+,10-/m0/s1	314.35700		chebi:46633		kegg	C17372;	;formula	C13H18N2O5S
chebi:20673				5beta-poriferastane		5beta-poriferastane	GKBHKNPLNHLYHT-XWEDIQBQSA-N	InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1	400.72318	C29H52	[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@H](CC)C(C)C		chebi:26211		formula	C29H52
chebi:109700				N-[(4-chlorophenyl)methyl]-4-(2-furanyl)-6-(trifluoromethyl)-2-pyrimidinamine		C16H11ClF3N3O	353.727	OIEOWSSHDYBEKX-UHFFFAOYSA-N	C1=COC(=C1)C2=CC(=NC(=N2)NCC3=CC=C(C=C3)Cl)C(F)(F)F	InChI=1S/C16H11ClF3N3O/c17-11-5-3-10(4-6-11)9-21-15-22-12(13-2-1-7-24-13)8-14(23-15)16(18,19)20/h1-8H,9H2,(H,21,22,23)		chebi:18000		lincs	LSM-21128;	;formula	C16H11ClF3N3O
chebi:119747				3-cyclohexyl-1-[[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		571.705	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC(=CC=C3)F)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	C30H38FN3O5S	InChI=1S/C30H38FN3O5S/c1-21-18-34(22(2)20-35)40(37,38)29-15-14-24(13-12-23-8-7-9-25(31)16-23)17-27(29)39-28(21)19-33(3)30(36)32-26-10-5-4-6-11-26/h7-9,14-17,21-22,26,28,35H,4-6,10-11,18-20H2,1-3H3,(H,32,36)/t21-,22-,28+/m1/s1	YAJYINBQFXCAPI-XJGOYTCSSA-N				lincs	LSM-31191;	;formula	C30H38FN3O5S
chebi:122692				1-[(5R,6R,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C26H40N4O5/c1-16(2)27-26(33)28-20-9-10-21-22(12-20)35-15-18(4)30(24(31)11-19-7-8-19)13-17(3)23(34-6)14-29(5)25(21)32/h9-10,12,16-19,23H,7-8,11,13-15H2,1-6H3,(H2,27,28,33)/t17-,18-,23+/m1/s1	C26H40N4O5	UUOIXUNLVHGQEP-PNCHPQGNSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3	488.621		chebi:24995		lincs	LSM-34135;	;formula	C26H40N4O5
chebi:50854				hydrocortamate hydrochloride		512.07822	AKQNAIYKSALPKV-OYHXESGYSA-N	C27H41NO6.ClH	InChI=1S/C27H41NO6.ClH/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4;/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3;1H/t19-,20-,21-,24+,25-,26-,27-;/m0./s1	[H+].[Cl-].[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CN(CC)CC	11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl N,N-diethylglycinate hydrochloride				cas	125-03-1;	;drugbank	DB00769;	;formula	C27H41NO6.ClH
chebi:65134				8-oxo-GDP		459.19990	PQVZQFDCRLHZRP-UMMCILCDSA-N	Nc1nc2n([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c(=O)[nH]c2c(=O)[nH]1	InChI=1S/C10H15N5O12P2/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(26-8)1-25-29(23,24)27-28(20,21)22/h2,4-5,8,16-17H,1H2,(H,12,19)(H,23,24)(H2,20,21,22)(H3,11,13,14,18)/t2-,4-,5-,8-/m1/s1	8-oxo-7,8-dihydroguanosine 5'-(trihydrogen diphosphate)	C10H15N5O12P2	8-oxo-7,8-dihydroguanosine 5'-diphosphate	8-oxoguanosine 5'-diphosphate		chebi:37038		formula	C10H15N5O12P2
chebi:82082				Halacrinate		YDNLKBDXQCHOTH-UHFFFAOYSA-N	312.54600	InChI=1S/C12H7BrClNO2/c1-2-10(16)17-12-8(13)6-9(14)7-4-3-5-15-11(7)12/h2-6H,1H2	Clc1cc(Br)c(OC(=O)C=C)c2ncccc12	C12H7BrClNO2				cas	34462-96-9;	;kegg	C18941;	;formula	C12H7BrClNO2
chebi:65455				asprellic acid A		InChI=1S/C48H60O8/c1-43(2)25-26-47(42(53)54)27-28-48(30-55-40(51)19-11-31-7-13-33(49)14-8-31)35(36(47)29-43)17-18-38-45(5)23-22-39(44(3,4)37(45)21-24-46(38,48)6)56-41(52)20-12-32-9-15-34(50)16-10-32/h7-17,19-20,36-39,49-50H,18,21-30H2,1-6H3,(H,53,54)/b19-11+,20-12+/t36-,37-,38+,39-,45-,46+,47-,48-/m0/s1	YBOIBOWMTWFCEG-MVYRAAOISA-N	[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(COC(=O)\\C=C\\c3ccc(O)cc3)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)\\C=C\\c4ccc(O)cc4)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O	764.98520	(3beta)-3,27-bis{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}olean-12-en-28-oic acid	C48H60O8	3,27-di-O-trans-p-coumaroyl-3beta,27-dihydroxy-olean-12-en-28-oic acid		chebi:25384		cas	152509-92-7;	;pmid	8133297;	;formula	C48H60O8
chebi:30129				oxidoaluminium(1+)		O=[Al+]	InChI=1S/Al.O/q+1;	oxidoaluminium(1+)	AENDPCOLKHDBIA-UHFFFAOYSA-N	42.98094	[AlO](+)	AlO	AlO+	AlO(+)	Aluminum oxide cation				cas	12588-30-6;	;gmelin	48943;	;formula	AlO
chebi:40328				3-\{[(4R,5S,6S,7R)-4,7-dibenzyl-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl\}-N-1,3-thiazol-2-ylbenzamide		3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}-N-1,3-thiazol-2-ylbenzamide	[4R--(1ALPHA,5ALPHA,7BETA)]-3-[(CYCLOPROPHYLMETHYL)HEXAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPIN]METHYL-2-THIAZOLYLBENZAMIDE	596.74020	HFLCERPZYCWLSZ-VKONIRKNSA-N	InChI=1S/C34H36N4O4S/c39-30-28(19-23-8-3-1-4-9-23)37(21-25-14-15-25)34(42)38(29(31(30)40)20-24-10-5-2-6-11-24)22-26-12-7-13-27(18-26)32(41)36-33-35-16-17-43-33/h1-13,16-18,25,28-31,39-40H,14-15,19-22H2,(H,35,36,41)/t28-,29-,30+,31+/m1/s1	[H]O[C@]1([H])[C@@]([H])(O[H])[C@]([H])(N(C(=O)N(C([H])([H])c2c([H])c([H])c([H])c(c2[H])C(=O)N([H])c2nc([H])c([H])s2)[C@]1([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C1([H])C([H])([H])C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	C34H36N4O4S		chebi:22702		pdbechem	846;	;formula	C34H36N4O4S
chebi:49300				(1Z,6E)-gamma-humulene		FNXUOGPQAOCFKU-RYKBTYGJSA-N	C\\C1=C\\CCC(=C)\\C=C\\C(C)(C)CCC1	(1Z,6E)-humula-1(11),4(13),5-triene	InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10+,13-7-	(1Z,6E)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene	(1Z,6E)-1,8,8-trimethyl-5-methylenecycloundeca-1,6-diene	C15H24	204.35106		chebi:49290		beilstein	6998614;	;formula	C15H24
chebi:58388				heparan sulfate alpha-D-glucosaminide polyanion		C6H14NO5(C12H15NO19S3)n	heparan sulfate alpha-D-glucosaminide		chebi:63551	chebi:61660		formula	C6H14NO5(C12H15NO19S3)n
chebi:65087				(9Z)-myristoleoyl-CoA		975.87400	GIIFECKTWKZXGU-FJXLYLFVSA-N	(Z)-tetradec-9-enoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(9Z)-tetradec-9-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	(Z)-tetradec-9-enoyl-coenzyme A	C35H60N7O17P3S	myristoleoyl-coenzyme A	cis-tetradec-9-enoyl-coenzyme A	(9Z)-myristoleoyl-coenzyme A	cis-tetradec-9-enoyl-CoA	InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h7-8,22-24,28-30,34,45-46H,4-6,9-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b8-7-/t24-,28-,29-,30+,34-/m1/s1	CCCC\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	myristoleoyl-CoA		chebi:51006		pmid	15212474;	;formula	C35H60N7O17P3S;	;reaxys	9836159
chebi:84908				28-methylnonacosanoic acid		CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	InChI=1S/C30H60O2/c1-29(2)27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30(31)32/h29H,3-28H2,1-2H3,(H,31,32)	452.79620	28-methylnonacosanoic acid	C30H60O2	UCVVXBUPFRVXRG-UHFFFAOYSA-N		chebi:27283	chebi:39417	chebi:62499		reaxys	1886956;	;formula	C30H60O2
chebi:133528				alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		C71H122N3O41R	[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)O[C@@H]4O[C@H]([C@H]([C@H]([C@@H]4O)O)O)C)NC(=O)C)O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6O)CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)O)O)O)NC(=O)C)O[C@@H]8O[C@H]([C@H]([C@H]([C@@H]8O)O)O)C	N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	1673.727	Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcCer	alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide		chebi:36644		pmid	3479028;	;formula	C71H122N3O41R
chebi:92505				9H-pyrido[3,4-b]indole-3-carboxylic acid methyl ester		InChI=1S/C13H10N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-7,15H,1H3	C13H10N2O2	COC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2	UKHFPVCOXBJPIN-UHFFFAOYSA-N	226.231				lincs	LSM-2630;	;formula	C13H10N2O2
chebi:33856		chebi:2835	chebi:13820	chebi:22623		aromatic amino acid		88.085	C2H4NO2R	aromatic amino acids	Aromatic amino acid	Aromatic L-amino acid	aromatic amino acid		chebi:33709		kegg	C01021;	;formula	C2H4NO2R
chebi:119890				3,5-dimethyl-2,6-bis(4-methylphenyl)-4-piperidinone		C21H25NO	307.430	ORKDRKWSOGIHNW-UHFFFAOYSA-N	InChI=1S/C21H25NO/c1-13-5-9-17(10-6-13)19-15(3)21(23)16(4)20(22-19)18-11-7-14(2)8-12-18/h5-12,15-16,19-20,22H,1-4H3	CC1C(NC(C(C1=O)C)C2=CC=C(C=C2)C)C3=CC=C(C=C3)C				lincs	LSM-31334;	;formula	C21H25NO
chebi:8194				Phytolaccoside B		SFZVDNKTWPZIJG-ACNZYQHGSA-N	COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O	InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/t20-,21-,22+,23+,24+,25-,26+,27-,28-,31-,32-,33-,34+,35+,36-/m0/s1	C36H56O11	Phytolaccoside B	664.825				cas	60820-94-2;	;kegg	C08968;	;knapsack	C00003542;	;formula	C36H56O11
chebi:66483				sigmoidin B		InChI=1S/C20H20O6/c1-10(2)3-4-11-5-12(6-16(24)20(11)25)17-9-15(23)19-14(22)7-13(21)8-18(19)26-17/h3,5-8,17,21-22,24-25H,4,9H2,1-2H3/t17-/m0/s1	C20H20O6	SFQIGPZCFNTPOD-KRWDZBQOSA-N	5,7,3',4'-tetrahydroxy-5'-prenylflavone	CC(C)=CCc1cc(cc(O)c1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1	(2S)- 2-(3,4-dihydroxy-5-(3-methyl-2-butenyl)phenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one	(2S)-2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one	356.36920		chebi:38742		cas	87746-47-2;	;reaxys	5137677;	;pmid	2343463	14994185;	;formula	C20H20O6;	;lipid_maps_instance	LMPK12140397
chebi:94971				7-[2,6-dimethyl-8-(2-methyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid		422.556	InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)	C24H38O6	CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C	QLJODMDSTUBWDW-UHFFFAOYSA-N				lincs	LSM-6191;	;formula	C24H38O6
chebi:125870				1-cyclohexyl-3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C32H46N4O5	VLYSFBPSHIXFSY-BURCIIJTSA-N	InChI=1S/C32H46N4O5/c1-22-18-36(23(2)21-37)31(38)17-25-16-27(34-32(39)33-26-8-6-5-7-9-26)12-15-29(25)41-30(22)20-35(3)19-24-10-13-28(40-4)14-11-24/h10-16,22-23,26,30,37H,5-9,17-21H2,1-4H3,(H2,33,34,39)/t22-,23+,30-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO	566.733				lincs	LSM-37437;	;formula	C32H46N4O5
chebi:51254				amoxicillin trihydrate		Robamox	Larotid	O.O.O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O	Moxaline	Polymox	Amoxipen	419.45000	MQXQVCLAUDMCEF-CWLIKTDRSA-N	InChI=1S/C16H19N3O5S.3H2O/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;;;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);3*1H2/t9-,10-,11+,14-;;;/m1.../s1	C16H25N3O8S	Zimox	BRL 2333	6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid trihydrate	Clamoxyl	Trimox				beilstein	7507120;	;cas	61336-70-7;	;kegg	D00229;	;formula	C16H25N3O8S;	;drugbank	DB01060
chebi:63256				3,8-dioxooct-5-enoyl-CoA		919.68100	XYGQIZWAZKPGNV-CECATXLMSA-N	InChI=1S/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t18-,22-,23-,24+,28-/m1/s1	C29H44N7O19P3S	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3,8-dioxooct-5-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	3-oxo-5,6-dehydrosuberyl-CoA semialdehyde	[H]C(=O)CC([H])=C([H])CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3,8-dioxo-5,6-dehydrooctanoyl-CoA		chebi:17478	chebi:17984		pmid	20660314;	;formula	C29H44N7O19P3S
chebi:113776				1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		516.632	C30H36N4O4	HYMZOYYGWSDRHJ-TYPXCFOJSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO	InChI=1S/C30H36N4O4/c1-21-17-34(22(2)20-35)29(36)26-16-25(32-30(37)31-24-12-8-5-9-13-24)14-15-27(26)38-28(21)19-33(3)18-23-10-6-4-7-11-23/h4-16,21-22,28,35H,17-20H2,1-3H3,(H2,31,32,37)/t21-,22+,28-/m0/s1				lincs	LSM-25208;	;formula	C30H36N4O4
chebi:95350				7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid 2-methoxyethyl ester		InChI=1S/C26H25ClFNO4/c1-15-23(26(31)33-12-11-32-2)24(19-5-3-4-6-20(19)28)25-21(29-15)13-17(14-22(25)30)16-7-9-18(27)10-8-16/h3-10,17,24,29H,11-14H2,1-2H3	CC1=C(C(C2=C(N1)CC(CC2=O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4F)C(=O)OCCOC	469.933	C26H25ClFNO4	WFRKCJJZTFUDRP-UHFFFAOYSA-N				lincs	LSM-6726;	;formula	C26H25ClFNO4
chebi:132338				triptohypol B		O=C1C=C2[C@@]3([C@]([C@]4([C@@](CC3)(CC[C@](C4)(C(=O)O)C)C)[H])(CC[C@]2(C=5C1=C(C(OC)=C(O)C5)C)C)C)C	480.637	(-)-Triptohypol B	KFGGKCFEQGLWFO-NLVUKCNFSA-N	InChI=1S/C30H40O5/c1-17-23-18(14-20(32)24(17)35-7)28(4)11-13-30(6)22-16-27(3,25(33)34)9-8-26(22,2)10-12-29(30,5)21(28)15-19(23)31/h14-15,22,32H,8-13,16H2,1-7H3,(H,33,34)/t22-,26-,27-,28+,29-,30+/m1/s1	C30H40O5	(2R,4aS,6aS,12bR,14aS,14bR)-11-hydroxy-10-methoxy-2,4a,6a,9,12b,14a-hexamethyl-8-oxo-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid		chebi:35618	chebi:36130	chebi:25384	chebi:51689		cas	198129-84-9;	;knapsack	C00037955;	;pmid	12165306;	;formula	C30H40O5;	;pubchem	101936044
chebi:127572				4-[(3aR,4R,9bS)-1-acetyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile		NVEHITWFSBUOCD-NYVOZVTQSA-N	C22H23N3O2	InChI=1S/C22H23N3O2/c1-14(27)25-10-9-18-21(13-26)24(2)20-8-7-17(11-19(20)22(18)25)16-5-3-15(12-23)4-6-16/h3-8,11,18,21-22,26H,9-10,13H2,1-2H3/t18-,21-,22-/m0/s1	361.438	CC(=O)N1CC[C@@H]2[C@H]1C3=C(C=CC(=C3)C4=CC=C(C=C4)C#N)N([C@H]2CO)C				lincs	LSM-39129;	;formula	C22H23N3O2
chebi:132940				1,3,7-trimethylurate		1,3,7-trimethyluric acid anion	1,3,7-trimethylurate anion				formula	
chebi:119405				LSM-30854		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)C5=CC=CC=C5N2C)[C@@H](C)CO	YIOWAERVOJZIKA-ZTNZZFSWSA-N	C34H39N3O5	InChI=1S/C34H39N3O5/c1-22-17-37(23(2)20-38)33(39)32-31(28-11-7-8-12-29(28)36(32)4)27-10-6-5-9-26(27)21-42-30(22)19-35(3)18-24-13-15-25(16-14-24)34(40)41/h5-16,22-23,30,38H,17-21H2,1-4H3,(H,40,41)/t22-,23-,30+/m0/s1	569.692		chebi:46867		lincs	LSM-30854;	;formula	C34H39N3O5
chebi:93644				N-[(2-bromophenyl)methyl]-2-thiophenecarboxamide		C12H10BrNOS	C1=CC=C(C(=C1)CNC(=O)C2=CC=CS2)Br	InChI=1S/C12H10BrNOS/c13-10-5-2-1-4-9(10)8-14-12(15)11-6-3-7-16-11/h1-7H,8H2,(H,14,15)	296.184	BSPKTQHNTMHJJX-UHFFFAOYSA-N				lincs	LSM-4113;	;formula	C12H10BrNOS
chebi:94604				(6R,7R)-7-[[(2R)-2-carboxy-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-7-methoxy-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		JWCSIUVGFCSJCK-LIUKBUMOSA-N	InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12-,18-,20+/m1/s1	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)[C@@H](C4=CC=C(C=C4)O)C(=O)O)OC)OC2)C(=O)O	C20H20N6O9S	520.474		chebi:51569		lincs	LSM-5527;	;formula	C20H20N6O9S
chebi:89490				SM(d18:0/22:0)		FONAXCRWZQFJHY-JCGOJSMZSA-N	N-(Docosanoyl)-sphinganine-1-phosphocholine	Sphingomyelin (d18:0/22:0)	789.205	C45H93N2O6P	Sphingomyelin	InChI=1S/C45H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h43-44,48H,6-42H2,1-5H3,(H-,46,49,50,51)/t43-,44+/m0/s1	CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(CCCCCCCCCCCCCCCCCCCCC)=O)O	(2-{[(2S,3R)-2-docosanamido-3-hydroxyoctadecyl phosphonato]oxy}ethyl)trimethylazanium		chebi:64583		wikipedia	Sphingomyelin;	;hmdb	HMDB12091;	;pmid	20671299;	;formula	C45H93N2O6P
chebi:91956				7-[3-[[[anilino(oxo)methyl]hydrazo]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-5-heptenoic acid		C21H29N3O4	C1CC2C(C(C1O2)CC=CCCCC(=O)O)CNNC(=O)NC3=CC=CC=C3	387.473	InChI=1S/C21H29N3O4/c25-20(26)11-7-2-1-6-10-16-17(19-13-12-18(16)28-19)14-22-24-21(27)23-15-8-4-3-5-9-15/h1,3-6,8-9,16-19,22H,2,7,10-14H2,(H,25,26)(H2,23,24,27)	RJNDVCNWVBWHLY-UHFFFAOYSA-N				lincs	LSM-1902;	;formula	C21H29N3O4
chebi:126048				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C30H40Cl2N4O5	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	InChI=1S/C30H40Cl2N4O5/c1-20-16-36(21(2)19-37)30(39)24-15-23(33-29(38)8-9-35-10-12-40-13-11-35)5-7-27(24)41-28(20)18-34(3)17-22-4-6-25(31)26(32)14-22/h4-7,14-15,20-21,28,37H,8-13,16-19H2,1-3H3,(H,33,38)/t20-,21-,28+/m0/s1	MBYSPZBDJUJKKO-YHGPEZAFSA-N	607.569				lincs	LSM-37615;	;formula	C30H40Cl2N4O5
chebi:27708		chebi:49570	chebi:4529	chebi:23712		diethyl hydrogen phosphate		diethyl hydrogen phosphate	Diethylphosphoric acid	C4H11O4P	Diethylphosphate	CCOP(O)(=O)OCC	InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)	154.10150	UCQFCFPECQILOL-UHFFFAOYSA-N	O,O-Diethylphosphoric acid				um-bbd_compid	c0087;	;pdbechem	DPF;	;kegg	C06608;	;hmdb	HMDB12209;	;formula	C4H11O4P;	;cas	598-02-7;	;pmid	17590257	22251442	20494630	23522525;	;reaxys	1704113
chebi:131597				fluensulfone		C7H5ClF3NO2S2	XSNMWAPKHUGZGQ-UHFFFAOYSA-N	5-chloro-2-(3,4,4-trifluorobut-3-ene-1-sulfonyl)-1,3-thiazole	S(CCC(F)=C(F)F)(C1=NC=C(S1)Cl)(=O)=O	InChI=1S/C7H5ClF3NO2S2/c8-5-3-12-7(15-5)16(13,14)2-1-4(9)6(10)11/h3H,1-2H2	5-chloro-2-(3,4,4-trifluorobut-3-en-1-ylsulfonyl)-1,3-thiazole	291.701	5-chloro-1,3-thiazol-2-yl 3,4,4-trifluorobut-3-en-1-yl sulfone				pesticides	fluensulfone;	;formula	C7H5ClF3NO2S2;	;cas	318290-98-1;	;agr	IND601141620;	;pmid	22491425	23456999	24581383	21842527	24452922	26941459;	;reaxys	11323358
chebi:83869				N-(2-hydroxybehenoyl)-D-galactosylsphingosine		InChI=1S/C46H89NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(50)45(54)47-38(37-55-46-44(53)43(52)42(51)41(36-48)56-46)39(49)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h32,34,38-44,46,48-53H,3-31,33,35-37H2,1-2H3,(H,47,54)/b34-32+/t38-,39+,40?,41+,42-,43-,44+,46?/m0/s1	D-galactosyl-N-(2-hydroxybehenoyl)sphingosine	D-galactosyl-N-(2-hydroxydocosanoyl)sphingosine	N-(2-hydroxydocosanoyl)-D-galactosylsphing-4-enine	N-(2-hydroxy-docosanoyl)-D-galactosyl-sphing-4-enine	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	N-[(2S,3R,4E)-1-(D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]-2-hydroxydocosanamide	N-(2-hydroxydocosanoyl)-D-galactosylsphingosine	D-galactosyl-N-(2-hydroxybehenoyl)sphing-4-enine	800.20020	D-galactosyl-N-(2-hydroxydocosanoyl)sphing-4-enine	KYIWQDXUFOGPKU-PBIISEJWSA-N	N-(2-hydroxybehenoyl)-D-galactosylsphing-4-enine	C46H89NO9	2-OH-C22 galactosylceramide		chebi:83866		formula	C46H89NO9
chebi:129860				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	536.624	InChI=1S/C28H36N6O5/c1-17-13-34(18(2)16-35)27(36)22-7-6-8-23(30-28(37)31-25-19(3)32-39-20(25)4)26(22)38-24(17)15-33(5)14-21-9-11-29-12-10-21/h6-12,17-18,24,35H,13-16H2,1-5H3,(H2,30,31,37)/t17-,18-,24-/m0/s1	YNYUVEOCZHZCOQ-XFAGBWLFSA-N	C28H36N6O5		chebi:35618		lincs	LSM-41411;	;formula	C28H36N6O5
chebi:86745				lignin cw compound-2051		C21H24O6	InChI=1S/C21H24O6/c1-24-17-7-6-14(11-18(17)25-2)20-16(12-23)15-9-13(5-4-8-22)10-19(26-3)21(15)27-20/h4-7,9-11,16,20,22-23H,8,12H2,1-3H3/b5-4+	372.15728848799995	IATWXYMZKVGQLC-SNAWJCMRSA-N	COC=1C=CC(=CC1OC)C2C(CO)C=3C=C(\\C=C\\CO)C=C(C3O2)OC				formula	C21H24O6
chebi:114577				2,3-dihydroindol-1-yl-(1-methyl-4-pyrazolyl)methanone		227.262	InChI=1S/C13H13N3O/c1-15-9-11(8-14-15)13(17)16-7-6-10-4-2-3-5-12(10)16/h2-5,8-9H,6-7H2,1H3	C13H13N3O	CN1C=C(C=N1)C(=O)N2CCC3=CC=CC=C32	PQLLCYOGQUSCOU-UHFFFAOYSA-N		chebi:46867		lincs	LSM-26038;	;formula	C13H13N3O
chebi:32232				Tiquizium bromide		C19H24NS2.Br	Tiquizium bromide				cas	71731-58-3;	;kegg	D01875;	;formula	C19H24NS2.Br
chebi:50704				9-methylthiononanaldoxime		C10H21NOS	AOYJXBVIPWAMOG-UHFFFAOYSA-N	InChI=1S/C10H21NOS/c1-13-10-8-6-4-2-3-5-7-9-11-12/h9,12H,2-8,10H2,1H3	[H]C(CCCCCCCCSC)=NO	9-methylthiononanaldoxime	203.34588	9-(methylsulfanyl)nonanal oxime		chebi:82744		kegg	C17253;	;knapsack	C00007677;	;formula	C10H21NOS
chebi:96782				3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(3-pyridinylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile		InChI=1S/C28H31N5O3/c1-19-15-33(20(2)18-34)28(35)25-11-24(23-8-4-6-21(10-23)12-29)14-31-27(25)36-26(19)17-32(3)16-22-7-5-9-30-13-22/h4-11,13-14,19-20,26,34H,15-18H2,1-3H3/t19-,20-,26+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)CC4=CN=CC=C4)[C@@H](C)CO	ZNOUXTLFAUQIIE-CUVVAGTFSA-N	485.578	C28H31N5O3				lincs	LSM-8161;	;formula	C28H31N5O3
chebi:67224				(+)-conduritol B		146.14120	(+)-D-conduritol B	LRUBQXAKGXQBHA-UNTFVMJOSA-N	InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4-,5+,6+/m0/s1	C6H10O4	(1S,2R,3R,4S)-1,2,3,4,tetrahydroxy-5-cyclohexene	O[C@H]1C=C[C@H](O)[C@@H](O)[C@@H]1O	(1S,2R,3R,4S)-cyclohex-5-ene-1,2,3,4-tetrol		chebi:67218		reaxys	2501362;	;formula	C6H10O4;	;pmid	15187396
chebi:96691				N-[[(4S,5R)-8-(2-cyclopropylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzamide		514.611	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CC3)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO	C27H31FN2O5S	VIOYSSVCFLGZJY-MHPIHPPYSA-N	InChI=1S/C27H31FN2O5S/c1-18-15-30(19(2)17-31)36(33,34)26-12-11-21(10-9-20-7-8-20)13-24(26)35-25(18)16-29(3)27(32)22-5-4-6-23(28)14-22/h4-6,11-14,18-20,25,31H,7-8,15-17H2,1-3H3/t18-,19-,25-/m0/s1				lincs	LSM-8070;	;formula	C27H31FN2O5S
chebi:65635				citrafungin A		3-carboxy-2-O-[(3R)-3-carboxy-3-hydroxy-3-{(3R,5R)-2-oxo-5-[(1E,5Z)-tetradeca-1,5-dien-1-yl]tetrahydrofuran-3-yl}propanoyl]-3,4-dideoxy-L-threo-pentaric acid	[H][C@@]1(C[C@@H](OC1=O)\\C=C\\CC\\C=C/CCCCCCCC)[C@](O)(CC(=O)O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O)C(O)=O	584.60940	ILSZYBVYZFASML-KRZMJZBHSA-N	InChI=1S/C28H40O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-20(26(36)40-18)28(39,27(37)38)17-22(31)41-23(25(34)35)19(24(32)33)16-21(29)30/h9-10,13-14,18-20,23,39H,2-8,11-12,15-17H2,1H3,(H,29,30)(H,32,33)(H,34,35)(H,37,38)/b10-9-,14-13+/t18-,19-,20-,23+,28+/m0/s1	C28H40O13		chebi:33308	chebi:22950	chebi:35742		chemspider	9585549;	;reaxys	9682030;	;formula	C28H40O13;	;pmid	14748587
chebi:103623				1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C32H49N5O5	583.763	YBLKRDGTGIUFGT-ZQIPMTRKSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	InChI=1S/C32H49N5O5/c1-22(2)34-32(40)35-27-10-11-29-28(17-27)31(39)37(24(4)21-38)18-23(3)30(41-16-8-7-9-25(5)42-29)20-36(6)19-26-12-14-33-15-13-26/h10-15,17,22-25,30,38H,7-9,16,18-21H2,1-6H3,(H2,34,35,40)/t23-,24-,25+,30+/m0/s1		chebi:24995		lincs	LSM-14967;	;formula	C32H49N5O5
chebi:79303				glas#18		C[C@H](CCCCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	C23H42O11	QBDRWZBYGHVNSP-BZNPLBMASA-N	InChI=1S/C23H42O11/c1-13(31-22-16(26)11-15(25)14(2)32-22)9-7-5-3-4-6-8-10-18(27)34-23-21(30)20(29)19(28)17(12-24)33-23/h13-17,19-26,28-30H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,19-,20+,21-,22-,23+/m1/s1	494.57300	1-O-{(10R)-10-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]undecanoyl}-beta-D-glucopyranose	beta-D-glucos-1''-yl-10R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-undecanoate		chebi:79198		smid	glas%2318;	;cas	1355683-57-6;	;pmid	22239548;	;formula	C23H42O11;	;reaxys	22233522
chebi:64733				potassium citrate (anhydrous)		potassium citrate anhydrous	anhydrous tripotassium citrate	tripotassium citrate (anhydrous)	C6H5K3O7	QEEAPRPFLLJWCF-UHFFFAOYSA-K	306.39460	[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O	InChI=1S/C6H8O7.3K/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3	anhydrous potassium citrate	citric acid tripotassium salt (anhydrous)	tripotassium 2-hydroxypropane-1,2,3-tricarboxylate	potassium citrate	potassium citrate (anh.)	citric acid tripotassium salt (anh.)	tripotassium citrate (anh.)				cas	866-84-2;	;reaxys	3774367;	;formula	C6H5K3O7
chebi:118909				2-fluoro-N-[(2S,3S,6S)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzamide		C22H29FN4O4	432.489	RDGNRWNQTDLRBG-ZYSHUDEJSA-N	InChI=1S/C22H29FN4O4/c23-17-6-2-1-5-16(17)21(29)24-18-8-7-15(31-19(18)14-28)9-12-27-13-20(25-26-27)22(30)10-3-4-11-22/h1-2,5-6,13,15,18-19,28,30H,3-4,7-12,14H2,(H,24,29)/t15-,18-,19+/m0/s1	C1CCC(C1)(C2=CN(N=N2)CC[C@@H]3CC[C@@H]([C@H](O3)CO)NC(=O)C4=CC=CC=C4F)O				lincs	LSM-30358;	;formula	C22H29FN4O4
chebi:76556				(3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(R)-3-hydroxy-(15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA	(R)-3-hydroxy-(15Z,18Z,21Z,24Z)-triacontatetraenoyl-coenzyme A	InChI=1S/C51H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h8-9,11-12,14-15,17-18,37-40,44-46,50,59,62-63H,4-7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/b9-8-,12-11-,15-14-,18-17-/t39-,40-,44-,45-,46+,50-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,15Z,18Z,21Z,24Z)-3-hydroxytriaconta-15,18,21,24-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-coenzyme A	YBZJYHMAYFENAR-XQDVMTGESA-N	1210.25100	C51H86N7O18P3S		chebi:15456	chebi:51006	chebi:20060	chebi:61910		formula	C51H86N7O18P3S
chebi:83839				(S)-oxpoconazole		CC1(C)CO[C@@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1	{(2S)-2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl}(1H-imidazol-1-yl)methanone	InChI=1S/C19H24ClN3O2/c1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15/h6-9,11-12,14H,4-5,10,13H2,1-3H3/t19-/m0/s1	C19H24ClN3O2	FJBGIXKIXPUXBY-IBGZPJMESA-N	361.86600		chebi:83837		formula	C19H24ClN3O2
chebi:32551				L-lysinium(1+)		KDXKERNSBIXSRK-YFKPBYRVSA-O	(2S)-2,6-diammoniohexanoate	[NH3+]CCCC[C@H]([NH3+])C([O-])=O	L-lysine	L-lysine monocation	InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1	147.19558	C6H15N2O2	L-lysinium	L-lysinium(1+)		chebi:32564	chebi:62031		gmelin	1149956;	;metacyc	LYS;	;formula	C6H15N2O2
chebi:15603		chebi:10866	chebi:13131	chebi:21348	chebi:43814	chebi:43646	chebi:43733	chebi:43695	chebi:6260		L-leucine		(2S)-2-amino-4-methylpentanoic acid	L-leucine	(S)-leucine	131.17296	ROHFNLRQFUQHCH-YFKPBYRVSA-N	L-Leucin	Leu	(2S)-alpha-2-Amino-4-methylvaleric acid	(2S)-alpha-Leucine	CC(C)C[C@H](N)C(O)=O	LEUCINE	L-Leuzin	(S)-(+)-leucine	L	InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1	L-Leucine	C6H13NO2	2-Amino-4-methylvaleric acid		chebi:83813	chebi:26463	chebi:15705	chebi:25017		wikipedia	Leucine;	;pdbechem	LEU_LFOH;	;kegg	C00123	D00030;	;formula	C6H13NO2;	;cas	61-90-5;	;metacyc	LEU;	;ecmdb	ECMDB00687;	;pmid	24333966	8798704	22735334	24206068	17609475;	;beilstein	1721722;	;hmdb	HMDB00687;	;knapsack	C00001377;	;gmelin	50204;	;drugbank	DB00149;	;ymdb	YMDB00387;	;reaxys	1721722
chebi:102789				1-[(2S,3R,6R)-6-[2-[4-(3-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propylurea		InChI=1S/C20H28FN5O3/c1-2-9-22-20(28)23-17-7-6-16(29-19(17)13-27)8-10-26-12-18(24-25-26)14-4-3-5-15(21)11-14/h3-5,11-12,16-17,19,27H,2,6-10,13H2,1H3,(H2,22,23,28)/t16-,17-,19-/m1/s1	C20H28FN5O3	405.467	BSYBIQMXMHXRRQ-ZHALLVOQSA-N	CCCNC(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CCN2C=C(N=N2)C3=CC(=CC=C3)F				lincs	LSM-14135;	;formula	C20H28FN5O3
chebi:45422				propionamide		QLNJFJADRCOGBJ-UHFFFAOYSA-N	n-propionic amide	Propionimidic acid	CCC(N)=O	73.09382	propionic amide	Propylamide	Propionic amide	InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)	Propanimidic acid	C3H7NO	propanamide	PROPIONAMIDE	Propionic acid amide		chebi:29347		wikipedia	Propionamide;	;beilstein	969258;	;pdbechem	ROP;	;formula	C3H7NO;	;cas	79-05-0;	;pmid	24723348;	;reaxys	969258;	;metacyc	PROPIONAMIDE
chebi:107293				N-[2-(2-pyridinyl)-3H-benzimidazol-5-yl]cyclohexanecarboxamide		InChI=1S/C19H20N4O/c24-19(13-6-2-1-3-7-13)21-14-9-10-15-17(12-14)23-18(22-15)16-8-4-5-11-20-16/h4-5,8-13H,1-3,6-7H2,(H,21,24)(H,22,23)	LSTQFCLDGQRHFH-UHFFFAOYSA-N	C19H20N4O	320.389	C1CCC(CC1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=CC=N4				lincs	LSM-18647;	;formula	C19H20N4O
chebi:30103				diazenide		HN2	diazenide	29.02142	N=[N-]	N=NH(-)	XSCXGOPPNHTWEF-UHFFFAOYSA-N	InChI=1S/HN2/c1-2/h1H/q-1				formula	HN2
chebi:102936				N-[(5R,6S,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		InChI=1S/C32H36FN3O5/c1-21-18-36(32(39)25-12-8-9-13-27(25)33)22(2)20-41-28-17-24(34-30(37)16-23-10-6-5-7-11-23)14-15-26(28)31(38)35(3)19-29(21)40-4/h5-15,17,21-22,29H,16,18-20H2,1-4H3,(H,34,37)/t21-,22+,29-/m0/s1	C32H36FN3O5	QUELGMPZNWRZSJ-KERYWQKISA-N	561.645	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4F		chebi:24995		lincs	LSM-14282;	;formula	C32H36FN3O5
chebi:78107				2,3,5,6-tetrafluoro-4-methylbenzyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate		Cc1c(F)c(F)c(COC(=O)C2C(\\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F	2,3,5,6-tetrafluoro-4-methylbenzyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate	ZFHGXWPMULPQSE-WTKPLQERSA-N	InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-	C17H14ClF7O2	418.73400		chebi:50351		cas	79538-32-2;	;kegg	C10992;	;formula	C17H14ClF7O2
chebi:22450				(6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one		cyclopiazonic acid	alpha-Cyclopiazonic acid	SZINUGQCTHLQAZ-DQYPLSBCSA-N	C20H20N2O3	(6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one	InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1	336.38440	[H][C@@]12N(C(=O)C(C(C)=O)=C1O)C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H]		chebi:12336		cas	18172-33-3;	;beilstein	707309;	;kegg	C03032;	;formula	C20H20N2O3
chebi:47841				acetonitrile oxide		ethylidyneazane oxide	CH3CNO	PFCUZDIEKKTHCH-UHFFFAOYSA-N	C2H3NO	acetonitrile oxide	acetonitrile N-oxide	CH3-C#NO	(ethylidyneazaniumyl)oxidanide	57.05130	InChI=1S/C2H3NO/c1-2-3-4/h1H3	CC#[N+][O-]		chebi:47838		beilstein	605329;	;cas	7063-95-8;	;reaxys	605329;	;formula	C2H3NO;	;pmid	19580248
chebi:978				2-(1-hydroxyethyl)thiamine diphosphate		C14H23N4O8P2S	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-5-(2-diphosphoethyl)-4-methyl-1,3-thiazol-3-ium	CC(O)c1sc(CCOP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N	2-(alpha-Hydroxyethyl)thiamine diphosphate	InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1	469.36700	2-Hydroxyethyl-ThPP	RRUVJGASJONMDY-UHFFFAOYSA-O				kegg	C05125;	;formula	C14H23N4O8P2S
chebi:86719				lignin cw compound-2023		C49H52O17	VIXFRJFCYLDVIJ-ITZOQFRGSA-N	912.3204502039999	CC(=O)OC/C=C/C=1C=CC(=C(C1)OC)O[C@@H](COC(C)=O)[C@@H](C=2C=CC(=C(C2)OC)OC(C)=O)OC=3C=CC(=CC3OC)[C@@H]4[C@@H](COC(C)=O)C=5C=C(/C=C/OC(C)=O)C=C(C5O4)OC	InChI=1S/C49H52O17/c1-28(50)59-19-10-11-33-12-15-40(42(22-33)55-6)64-46(27-62-31(4)53)48(36-14-16-39(63-32(5)54)43(25-36)56-7)65-41-17-13-35(24-44(41)57-8)47-38(26-61-30(3)52)37-21-34(18-20-60-29(2)51)23-45(58-9)49(37)66-47/h10-18,20-25,38,46-48H,19,26-27H2,1-9H3/b11-10+,20-18+/t38-,46-,47+,48+/m0/s1				formula	C49H52O17
chebi:46271				1-(3-O-phosphono-beta-D-arabinofuranosyl)uracil		URACIL ARABINOSE-3'-PHOSPHATE	1-(3-O-phosphono-beta-D-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione	[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])c([H])c(=O)n([H])c2=O)[C@@]([H])(O[H])[C@]1([H])OP(=O)(O[H])O[H]	InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1	324.18136	FOGRQMPFHUHIGU-PXBUCIJWSA-N	C9H13N2O9P				pdbechem	UA3;	;formula	C9H13N2O9P
chebi:97079				(3R)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-N-[3-(4-morpholinyl)propyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C#CC(C)(C)O)C(=O)NCCCN4CCOCC4	InChI=1S/C32H44N4O5S/c1-31(2,3)42(40)36-22-25-21-26(30(38)33-13-7-14-35-15-18-41-19-16-35)34-29(28(25)27(36)11-17-37)24-9-6-8-23(20-24)10-12-32(4,5)39/h6,8-9,20-21,27,37,39H,7,11,13-19,22H2,1-5H3,(H,33,38)/t27-,42?/m1/s1	C32H44N4O5S	UFLNOMSZNUMDSV-IJEDNORESA-N	596.783				lincs	LSM-8458;	;formula	C32H44N4O5S
chebi:120355				N-[(2R,3S,6R)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide		CN(C)CCCNC(=O)C[C@@H]1C=C[C@@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2F	C20H28FN3O4	InChI=1S/C20H28FN3O4/c1-24(2)11-5-10-22-19(26)12-14-8-9-17(18(13-25)28-14)23-20(27)15-6-3-4-7-16(15)21/h3-4,6-9,14,17-18,25H,5,10-13H2,1-2H3,(H,22,26)(H,23,27)/t14-,17-,18-/m0/s1	XEUNAZXFOLKMJY-WBAXXEDZSA-N	393.453				lincs	LSM-31798;	;formula	C20H28FN3O4
chebi:81197				myo-Inosose-5		InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2+,3-,4-,5+	C6H10O6	VYEGBDHSGHXOGT-BWWDGMNMSA-N	178.14000	O[C@@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O				kegg	C17577;	;formula	C6H10O6
chebi:86624				G b1-G		CC(=O)OCC(C=1C=CC(=C(C1)OC)OC(C)=O)C(C=2C=CC(=C(C2)OC)OC(C)=O)=O	C23H24O9	InChI=1S/C23H24O9/c1-13(24)30-12-18(16-6-8-19(31-14(2)25)21(10-16)28-4)23(27)17-7-9-20(32-15(3)26)22(11-17)29-5/h6-11,18H,12H2,1-5H3	LIAIBGWGWYLHAJ-UHFFFAOYSA-N	444.142032348				formula	C23H24O9
chebi:86475				O-octadecenoylcarnitine		octadecenoylcarnitine	octadecenoylcarnitines	C[N+](C)(C)CC(CC([O-])=O)OC([*])=O	O-octadecenoylcarnitines	425.64500	C25H47NO4		chebi:17387		formula	C25H47NO4
chebi:109599				1-[4-[(4,6-dimethyl-2-pyrimidinyl)amino]phenyl]ethanone		InChI=1S/C14H15N3O/c1-9-8-10(2)16-14(15-9)17-13-6-4-12(5-7-13)11(3)18/h4-8H,1-3H3,(H,15,16,17)	KFRUEQDRNCSEGM-UHFFFAOYSA-N	CC1=CC(=NC(=N1)NC2=CC=C(C=C2)C(=O)C)C	241.289	C14H15N3O		chebi:76224		lincs	LSM-21027;	;formula	C14H15N3O
chebi:98621				2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]-N-(4-phenylphenyl)acetamide		459.538	C27H29N3O4	C1C[C@H]([C@H](O[C@H]1CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3)CO)NC(=O)CC4=CN=CC=C4	JZSLTRUJUOZFGD-UBFVSLLYSA-N	InChI=1S/C27H29N3O4/c31-18-25-24(30-26(32)15-19-5-4-14-28-17-19)13-12-23(34-25)16-27(33)29-22-10-8-21(9-11-22)20-6-2-1-3-7-20/h1-11,14,17,23-25,31H,12-13,15-16,18H2,(H,29,33)(H,30,32)/t23-,24-,25-/m1/s1				lincs	LSM-10000;	;formula	C27H29N3O4
chebi:15438		chebi:14019	chebi:3878	chebi:23387		coproporphyrinogen		coproporphyrinogens	C36H44N4O8	Coproporphyrinogen		chebi:35742		kegg	C02667;	;formula	C36H44N4O8
chebi:74593				(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA		CPVCHMGNFDZZTI-OOTIUQQPSA-N	(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-coenzyme A	InChI=1S/C51H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,38-40,44-46,50,61-62H,4,7,10,13,16,19,22-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t40-,44-,45-,46+,50-/m1/s1	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1190.22000	all-cis-(omega-3)-triacontahexaenoyl-CoA	C30:6(omega-3)-CoA	C51H82N7O17P3S		chebi:61910	chebi:51006		formula	C51H82N7O17P3S
chebi:73850				1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine		LysoPC(P-16:0/0:0)	1-(1Z-hexadecenyl)-sn-glycero-3-phosphocholine	(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-hydroxypropyl 2-(trimethylammonio)ethyl phosphate	GPC(P-16:0)	PC(P-16:0/0:0)	PC P-16:0/0:0	InChI=1S/C24H50NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h18,20,24,26H,5-17,19,21-23H2,1-4H3/b20-18-/t24-/m1/s1	HTZINLFNXLXRBC-CQLBIITFSA-N	LPC(P-16:0/0:0)	LysoPC P-16:0/0:0	C24H50NO6P	lysophosphatidylcholine(P-16:0/0:0)	479.63070	LPC P-16:0/0:0	CCCCCCCCCCCCCC\\C=C/OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C	1-(1-enyl-palmitoyl)-GPC	1-(1-Enyl-palmitoyl)-glycero-3-phosphocholine		chebi:73841		hmdb	HMDB10407;	;reaxys	9527163;	;formula	C24H50NO6P;	;lipid_maps_instance	LMGP01070006
chebi:65718				cytonic acid B		NUJLMXRQKUYQKE-UHFFFAOYSA-N	4-({4-[(2,4-dihydroxy-6-propylbenzoyl)oxy]-2-hydroxy-6-propylbenzoyl}oxy)-2-hydroxy-6-pentylbenzoic acid	CCCCCc1cc(OC(=O)c2c(O)cc(OC(=O)c3c(O)cc(O)cc3CCC)cc2CCC)cc(O)c1C(O)=O	C32H36O10	580.62220	InChI=1S/C32H36O10/c1-4-7-8-11-20-14-23(16-25(35)27(20)30(37)38)42-32(40)29-19(10-6-3)13-22(17-26(29)36)41-31(39)28-18(9-5-2)12-21(33)15-24(28)34/h12-17,33-36H,4-11H2,1-3H3,(H,37,38)		chebi:36054	chebi:25389		reaxys	8667710;	;formula	C32H36O10;	;pmid	10843568
chebi:82588				4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone		4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone	C10H13N3O3	CN(CCCC(=O)c1ccc[n+]([O-])c1)N=O	InChI=1S/C10H13N3O3/c1-12(11-15)6-3-5-10(14)9-4-2-7-13(16)8-9/h2,4,7-8H,3,5-6H2,1H3	NNK-N-oxide	KRRWRVSPMYAJPF-UHFFFAOYSA-N	223.22850		chebi:76224		cas	76014-82-9;	;kegg	C19602;	;formula	C10H13N3O3
chebi:123422				N-[[5-(4-nitrophenyl)-2-furanyl]methylideneamino]-2-phenylacetamide		349.341	InChI=1S/C19H15N3O4/c23-19(12-14-4-2-1-3-5-14)21-20-13-17-10-11-18(26-17)15-6-8-16(9-7-15)22(24)25/h1-11,13H,12H2,(H,21,23)	C1=CC=C(C=C1)CC(=O)NN=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]	C19H15N3O4	MMRCYJSCKXDLSJ-UHFFFAOYSA-N		chebi:22160		lincs	LSM-34864;	;formula	C19H15N3O4
chebi:5893				indapamide		Indapamide	C16H16ClN3O3S	indapamida	CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O	365.83500	InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)	NDDAHWYSQHTHNT-UHFFFAOYSA-N	indapamidum	4-chloro-N-(2-methyl-2,3-dihydro-1H-indol-1-yl)-3-sulfamoylbenzamide		chebi:35358		wikipedia	Indapamide;	;lincs	LSM-1936;	;kegg	D00345;	;formula	C16H16ClN3O3S;	;drugbank	DB00808;	;cas	26807-65-8;	;patent	FR2003311	US3565911;	;pmid	22606892	22579001	22567944	22725706;	;reaxys	1604026
chebi:41583				4-(\{4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl\}amino)phenol		OTMLAWRVLMYMDF-UHFFFAOYSA-N	4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL	4-({4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)phenol	313.37870	InChI=1S/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12-7-8-17-14(20-12)19-10-3-5-11(21)6-4-10/h3-8,21H,1-2H3,(H,16,18)(H,17,19,20)	[H]Oc1c([H])c([H])c(N([H])c2nc([H])c([H])c(n2)-c2sc(nc2C([H])([H])[H])N([H])C([H])([H])[H])c([H])c1[H]	C15H15N5OS				pdbechem	CK6;	;formula	C15H15N5OS
chebi:81184				2-Polyprenyl-3-methyl-6-methoxy-1,4-benzoquinone		C18H24O3	288.38140		chebi:26255		kegg	C17561;	;formula	C18H24O3
chebi:109689				5-[2-[(4-chlorophenyl)thio]-1-oxoethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid methyl ester		C16H16ClNO3S	337.823	UFYMVJLILOQOCV-UHFFFAOYSA-N	CC1=C(NC(=C1C(=O)OC)C)C(=O)CSC2=CC=C(C=C2)Cl	InChI=1S/C16H16ClNO3S/c1-9-14(16(20)21-3)10(2)18-15(9)13(19)8-22-12-6-4-11(17)5-7-12/h4-7,18H,8H2,1-3H3		chebi:35683		lincs	LSM-21117;	;formula	C16H16ClNO3S
chebi:130298				N-[[(3S,9S,10R)-16-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		InChI=1S/C34H45F3N4O8/c1-21-17-41(22(2)19-42)32(44)26-15-24(38-33(45)39-25-9-11-28-29(16-25)48-20-47-28)8-10-27(26)49-23(3)7-5-6-14-46-30(21)18-40(4)31(43)12-13-34(35,36)37/h8-11,15-16,21-23,30,42H,5-7,12-14,17-20H2,1-4H3,(H2,38,39,45)/t21-,22-,23+,30-/m1/s1	XBRFDDKQYVGLRM-ORVIQXKCSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	C34H45F3N4O8	694.740		chebi:24995		lincs	LSM-41847;	;formula	C34H45F3N4O8
chebi:86282				1-hexanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine		(2R)-3-(hexanoyloxy)-2-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	InChI=1S/C32H64NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-25-32(35)41-30(28-38-31(34)24-22-9-7-2)29-40-42(36,37)39-27-26-33(3,4)5/h30H,6-29H2,1-5H3/t30-/m1/s1	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC)COP([O-])(=O)OCC[N+](C)(C)C	PC(6:0/18:0)	PC(24:0)	C32H64NO8P	621.82620	MTTFPRIVCIOIPM-SSEXGKCCSA-N	1-hexanoyl-2-stearoyl-sn-glycero-3-phosphocholine		chebi:85564		formula	C32H64NO8P
chebi:59836				oxo fatty acid anion		oxo-FA anion	oxo-FA anions	oxo fatty acid anions		chebi:28868		
chebi:107585				3-(4-methylphenyl)-2,1-benzoxazole-5-carboxaldehyde		CC1=CC=C(C=C1)C2=C3C=C(C=CC3=NO2)C=O	C15H11NO2	237.254	AKCMMYWXXNCXES-UHFFFAOYSA-N	InChI=1S/C15H11NO2/c1-10-2-5-12(6-3-10)15-13-8-11(9-17)4-7-14(13)16-18-15/h2-9H,1H3				lincs	LSM-18941;	;formula	C15H11NO2
chebi:103727				(2R)-2-[(4R,5S)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		GQEOHDGNFBZEER-DNVFCKCGSA-N	450.637	C24H38N2O4S	InChI=1S/C24H38N2O4S/c1-5-13-25(4)16-23-18(2)15-26(19(3)17-27)31(28,29)24-12-11-21(14-22(24)30-23)20-9-7-6-8-10-20/h9,11-12,14,18-19,23,27H,5-8,10,13,15-17H2,1-4H3/t18-,19-,23-/m1/s1	CCCN(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CCCCC3)[C@H](C)CO)C		chebi:35618		lincs	LSM-15071;	;formula	C24H38N2O4S
chebi:81575				all-trans-3-Hydroxyretinal		C20H28O2	CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CC(O)CC1(C)C)=C/C=O	InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+	300.43510	QPRQNCDEPWLQRO-DAWLFQHYSA-N				kegg	C18196;	;formula	C20H28O2
chebi:72620				9-(alpha-D-glucosyl)kinetin		9-(alpha-D-glucopyranosyl)kinetin	OYLTWZIEBYEQGY-HMXKMONRSA-N	377.35200	9-alpha-D-glucopyranosylkinetin	OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2c(NCc3ccco3)ncnc12	9-alpha-D-glucosylkinetin	C16H19N5O6	Kinetin-9-N-glucoside	InChI=1S/C16H19N5O6/c22-5-9-11(23)12(24)13(25)16(27-9)21-7-20-10-14(18-6-19-15(10)21)17-4-8-2-1-3-26-8/h1-3,6-7,9,11-13,16,22-25H,4-5H2,(H,17,18,19)/t9-,11-,12+,13-,16+/m1/s1		chebi:17524		hmdb	HMDB12244;	;reaxys	21539941;	;formula	C16H19N5O6;	;metacyc	CPD-4611
chebi:59362		chebi:41529		4,6-(1'-carboxyethylidene)-3-O-methyl-beta-D-glucopyranose		InChI=1S/C10H16O8/c1-10(9(13)14)16-3-4-6(18-10)7(15-2)5(11)8(12)17-4/h4-8,11-12H,3H2,1-2H3,(H,13,14)/t4-,5-,6-,7-,8-,10+/m1/s1	264.22920	C10H16O8	GPL-8 terminal monosaccharide	CO[C@@H]1[C@@H](O)[C@H](O)O[C@@H]2CO[C@@](C)(O[C@@H]12)C(O)=O	RKOWTPQPVCUEFB-NJZVZMLASA-N	4,6-O-[(1S)-1-carboxyethylidene]-O-methyl-beta-D-glucopyranose				drugbank	DB04386;	;pmid	2476400;	;formula	C10H16O8
chebi:124539				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		IQALWFQIGLFPJZ-KHYOSLBOSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CNC)[C@H](C)CO	InChI=1S/C22H28N4O4/c1-14-12-26(15(2)13-27)22(29)17-5-4-6-18(20(17)30-19(14)11-23-3)25-21(28)16-7-9-24-10-8-16/h4-10,14-15,19,23,27H,11-13H2,1-3H3,(H,25,28)/t14-,15+,19-/m0/s1	412.483	C22H28N4O4		chebi:25529		lincs	LSM-35981;	;formula	C22H28N4O4
chebi:81309				1-(4-Hydroxyphenyl)-1-decene-3,5-dione		CCCCC\\C(O)=C\\C(=O)\\C=C\\c1ccc(O)cc1	InChI=1S/C16H20O3/c1-2-3-4-5-15(18)12-16(19)11-8-13-6-9-14(17)10-7-13/h6-12,17-18H,2-5H2,1H3/b11-8+,15-12-	BWAVVEBSGHWPHL-QUHNVXOFSA-N	C16H20O3	260.32820		chebi:24689		kegg	C17744;	;formula	C16H20O3
chebi:114477				1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(3-methylphenyl)-1-[2-(4-morpholinyl)ethyl]thiourea		452.657	RRENLRDKBVITHW-UHFFFAOYSA-N	CCN1CCCC2=C1C=CC(=C2)CN(CCN3CCOCC3)C(=S)NC4=CC=CC(=C4)C	C26H36N4OS	InChI=1S/C26H36N4OS/c1-3-29-11-5-7-23-19-22(9-10-25(23)29)20-30(13-12-28-14-16-31-17-15-28)26(32)27-24-8-4-6-21(2)18-24/h4,6,8-10,18-19H,3,5,7,11-17,20H2,1-2H3,(H,27,32)				lincs	LSM-25938;	;formula	C26H36N4OS
chebi:113150				2-[(2-oxo-1-propan-2-yl-3-indolylidene)methyl]-3-phenyl-4-quinazolinone		InChI=1S/C26H21N3O2/c1-17(2)28-23-15-9-7-12-19(23)21(26(28)31)16-24-27-22-14-8-6-13-20(22)25(30)29(24)18-10-4-3-5-11-18/h3-17H,1-2H3	CC(C)N1C2=CC=CC=C2C(=CC3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5)C1=O	C26H21N3O2	JQVDKZGPMNGDQC-UHFFFAOYSA-N	407.465				lincs	LSM-24561;	;formula	C26H21N3O2
chebi:94112				N-[[(4-methyl-1,2-dihydroisoquinolin-3-yl)amino]-sulfanylidenemethyl]benzamide		C18H17N3OS	PUBJFPLMXBDARU-UHFFFAOYSA-N	323.414	InChI=1S/C18H17N3OS/c1-12-15-10-6-5-9-14(15)11-19-16(12)20-18(23)21-17(22)13-7-3-2-4-8-13/h2-10,19H,11H2,1H3,(H2,20,21,22,23)	CC1=C(NCC2=CC=CC=C12)NC(=S)NC(=O)C3=CC=CC=C3		chebi:22723		lincs	LSM-4719;	;formula	C18H17N3OS
chebi:116686				7-chloro-N-(2-furanylmethyl)-4-quinazolinamine		VWTCONAFMPUDRV-UHFFFAOYSA-N	C1=COC(=C1)CNC2=NC=NC3=C2C=CC(=C3)Cl	InChI=1S/C13H10ClN3O/c14-9-3-4-11-12(6-9)16-8-17-13(11)15-7-10-2-1-5-18-10/h1-6,8H,7H2,(H,15,16,17)	259.691	C13H10ClN3O				lincs	LSM-28141;	;formula	C13H10ClN3O
chebi:81626				benzo[a]pyrene-cis-7,8-dihydrodiol		YDXRLMMGARHIIC-FXAWDEMLSA-N	O[C@H]1C=Cc2c(cc3ccc4cccc5ccc2c3c45)[C@H]1O	286.32400	C20H14O2	InChI=1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H/t17-,20+/m0/s1				kegg	C18275;	;formula	C20H14O2
chebi:116511				1-(2,1,3-benzoxadiazol-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-2-butanone		CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=CC3=NON=C32	C14H15N5O3	301.301	PODIEYIBRDGSNM-UHFFFAOYSA-N	InChI=1S/C14H15N5O3/c1-14(2,3)12(20)13(19-8-15-7-16-19)21-10-6-4-5-9-11(10)18-22-17-9/h4-8,13H,1-3H3				lincs	LSM-27965;	;formula	C14H15N5O3
chebi:106692				N-[(4R,7S,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		471.633	InChI=1S/C27H41N3O4/c1-18-14-30(15-20-7-5-6-8-20)19(2)17-34-24-12-11-22(28-26(31)21-9-10-21)13-23(24)27(32)29(3)16-25(18)33-4/h11-13,18-21,25H,5-10,14-17H2,1-4H3,(H,28,31)/t18-,19+,25-/m0/s1	C27H41N3O4	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCCC4	AMXKABWGEBMLDF-CEYNDMKZSA-N		chebi:24995		lincs	LSM-18050;	;formula	C27H41N3O4
chebi:67594				stigmast-5-ene-3beta,7alpha-diol		InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,26-,27+,28+,29-/m1/s1	430.70610	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	C29H50O2	SXJVFYZNUGGHRG-GDDJFQTCSA-N	(3beta,7alpha)-stigmast-5-ene-3,7-diol	Hydroxysitosterol		chebi:36836		cas	34427-61-7;	;pmid	21428418;	;formula	C29H50O2;	;reaxys	7001765
chebi:31528				Ebastine		Kestine (TN)	Ebastine	C32H39NO2				cas	90729-43-4;	;kegg	D01478;	;formula	C32H39NO2
chebi:113767				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		508.653	C29H40N4O4	InChI=1S/C29H40N4O4/c1-20-16-33(21(2)19-34)29(36)25-15-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)37-27(20)18-32(3)17-22-7-5-4-6-8-22/h9-15,20-22,27,34H,4-8,16-19H2,1-3H3,(H,31,35)/t20-,21-,27-/m1/s1	FYESYKULLQIDLV-LGVUCKNBSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO		chebi:25529		lincs	LSM-25199;	;formula	C29H40N4O4
chebi:82867				(R)-diflumetorim		C15H16ClF2N3O	5-chloro-N-{(1R)-1-[4-(difluoromethoxy)phenyl]propyl}-6-methylpyrimidin-4-amine	InChI=1S/C15H16ClF2N3O/c1-3-12(21-14-13(16)9(2)19-8-20-14)10-4-6-11(7-5-10)22-15(17)18/h4-8,12,15H,3H2,1-2H3,(H,19,20,21)/t12-/m1/s1	CC[C@@H](Nc1ncnc(C)c1Cl)c1ccc(OC(F)F)cc1	NEKULYKCZPJMMJ-GFCCVEGCSA-N	327.75700		chebi:82861		formula	C15H16ClF2N3O
chebi:77462				N-hexadecanoyl hexosylceramide		InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/b29-27+/t33-,34+,35?,37?,38?,39?,40?/m0/s1	CCCCCCCCCCCCCCCC(=O)N[C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	VJLLLMIZEJJZTE-VNQXHBPZSA-N	C40H77NO8	700.04130	N-hexadecanoyl-(1<->1)-hexosyl-sphing-4-enine		chebi:23079		formula	C40H77NO8
chebi:64024				beta-D-GlcpA-(1->3)-D-GlcpNAc		(GlcA)1 (GlcNAc)1	beta-D-GlcA-(1->3)-D-GlcNAc	EINECS 307-780-4	2-acetamido-2-deoxy-3-O-beta-D-glucopyranuronosyl-D-glucopyranose	C14H23NO12	beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose	397.33190	InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/t4-,5-,6-,7+,8+,9-,10-,11+,13?,14-/m1/s1	LJORHONFMDUUHP-ASXIHULMSA-N	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O				cas	97747-46-1;	;kegg	G10008;	;formula	C14H23NO12
chebi:10098				Z-Phe-Phe-CHN2		C25H27N4O	CZJUSSHSHCOVLO-RPWUZVMVSA-N	InChI=1S/C25H27N4O/c26-28-19-23(16-20-10-4-1-5-11-20)29-25(30)24(17-21-12-6-2-7-13-21)27-18-22-14-8-3-9-15-22/h1-15,23-24,27H,16-19H2,(H,29,30)/t23-,24+/m1/s1	Z-Phe-Phe-CHN2	399.509	O=C(N[C@@H](C[N+]#[N-])Cc1ccccc1)[C@H](Cc1ccccc1)NCc1ccccc1				kegg	C02202;	;formula	C25H27N4O
chebi:123665				4-[[[(2S,3R)-9-[[(4-fluoroanilino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid		KTBFUFCVUDUHMK-HNMNOHOESA-N	InChI=1S/C32H37FN4O6/c1-20-16-37(21(2)19-38)30(39)15-24-14-27(35-32(42)34-26-10-8-25(33)9-11-26)12-13-28(24)43-29(20)18-36(3)17-22-4-6-23(7-5-22)31(40)41/h4-14,20-21,29,38H,15-19H2,1-3H3,(H,40,41)(H2,34,35,42)/t20-,21+,29-/m1/s1	C32H37FN4O6	592.659	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO				lincs	LSM-35107;	;formula	C32H37FN4O6
chebi:79980				N-Acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminylproteoglycan		CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[*])O[C@@H]2CO)O[C@@H]1C(O)=O	C22H35N2O17	599.51650				kegg	C15574;	;formula	C22H35N2O17
chebi:60962				(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate		9(S)-HPOT(1-)	C18H29O4	(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid anion	9(S)-HpOTrE(1-)	(9S,10E,12Z,15Z)-9-hydroperoxy-10,12,15-octadecatrienoate	(10E,12Z,15Z)-(9S)-9-hydroperoxyoctadeca-10,12,15-trienoate	(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate	309.42050	InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+/t17-/m1/s1	RWKJTIHNYSIIHW-MEBVTJQTSA-M	CC\\C=C/C\\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO		chebi:63239		kegg	C16321;	;pmid	11696374	15670154	17085514;	;formula	C18H29O4
chebi:128366				1-[(1R,2aR,8bR)-2-[2-(dimethylamino)-1-oxoethyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone		CN(C)CC(=O)N1[C@H]2CN(C3=CC=CC=C3[C@H]2[C@@H]1CO)C(=O)CC4=CC=CC=C4	InChI=1S/C23H27N3O3/c1-24(2)14-22(29)26-19-13-25(21(28)12-16-8-4-3-5-9-16)18-11-7-6-10-17(18)23(19)20(26)15-27/h3-11,19-20,23,27H,12-15H2,1-2H3/t19-,20-,23+/m0/s1	IKAOLLHWZROYFB-SXWKCWPCSA-N	C23H27N3O3	393.480				lincs	LSM-39921;	;formula	C23H27N3O3
chebi:15491		chebi:11875	chebi:20176	chebi:1647		3-oxopalmitoyl-CoA		3-Oxohexadecanoyl-CoA	NQMPLXPCRJOSHL-BBECNAHFSA-N	3-Oxopalmitoyl-CoA	3-Ketopalmitoyl-CoA	1019.92772	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}	C37H64N7O18P3S	InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32+,36-/m1/s1	CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:15489		kegg	C05259;	;formula	C37H64N7O18P3S
chebi:30478				trioxidotellurate(.1-)		[O][Te]([O-])=O	175.59820	TeO3(.-)	O3Te	trioxidotellurate(.1-)	InChI=1S/HO3Te/c1-4(2)3/h(H,1,2)/p-1	[TeO3](.-)	WLGMLTLOJNQKTH-UHFFFAOYSA-M				formula	O3Te
chebi:59502				alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap		2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-rhamnopyranose	InChI=1S/C20H35NO14/c1-5-10(24)14(28)15(29)20(32-5)35-17-16(11(25)6(2)31-18(17)30)34-19-9(21-7(3)23)13(27)12(26)8(4-22)33-19/h5-6,8-20,22,24-30H,4H2,1-3H3,(H,21,23)/t5-,6-,8+,9+,10-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20-/m0/s1	N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-rhamnosyl-(1->2)]-alpha-L-rhamnose	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-alpha-L-mannopyranose	C20H35NO14	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O	513.49020	beta-D-GlcNAc-(1->3)-[alpha-L-Rha-(1->2)]-alpha-L-Rha	Rhaalpha1-2(GlcNacbeta1-3)Rhaalpha	GlcNacbeta1-3(Rhaalpha1-2)Rhaalpha	GAS CWPS Trisaccharide	alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha	ZRUFHJNSWADTKP-BJRZJUBRSA-N				pmid	1423345	16177309	12487612;	;formula	C20H35NO14
chebi:32236				Toborinone		C21H24N2O5	Toborinone				cas	143343-83-3;	;kegg	D01198;	;formula	C21H24N2O5
chebi:74230				(13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA(4-)		(13Z,16Z,19Z,22Z,25Z)-3-ketooctacosapentaenoyl-coenzyme A(4-)	3-oxo-C28:5(omega-3)-coenzyme A(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-keto-C28:5(omega-3)-CoA(4-)	3-oxo-(13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoA	KBXFXYVDMGJPST-BNZYNTMKSA-J	1174.13400	(13Z,16Z,19Z,22Z,25Z)-3-ketooctacosapentaenoyl-CoA(4-)	3-oxo-C28:5(omega-3)-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(13Z,16Z,19Z,22Z,21Z)-3-oxooctacosa-13,16,19,22,25-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C49H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,35-36,38,42-44,48,60-61H,4,7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1	13cis,16cis,19cis,22cis,25cis-3-oxooctacosapentaenoyl-CoA(4-)	(13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-coenzyme A(4-)	C49H74N7O18P3S		chebi:84948	chebi:57347		formula	C49H74N7O18P3S
chebi:53708				poly(isocyanide) macromolecule		poly(isocyanide)	(CHN)n		chebi:53707		beilstein	11044376	11044375;	;formula	(CHN)n
chebi:132524				1-O-alkyl-2-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		O(P(=O)(OC[C@H](CO)O)[O-])C[C@H](OC(*)=O)CO*	C7H12O9PR2	301.996		chebi:132531		formula	C7H12O9PR2
chebi:18156		chebi:43579	chebi:4278	chebi:12896	chebi:19197		1D-myo-inositol 4,5-bisphosphate		O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O	InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2+,3-,4-,5+,6+/m0/s1	1D-myo-inositol 4,5-bis(dihydrogen phosphate)	C6H14O12P2	MCKAJXMRULSUKI-UZAAGFTCSA-N	D-myo-Inositol 4,5-bisphosphate	340.11568	D-myo-inositol 4,5-bisphosphate	D-MYO-INOSITOL-4,5-BISPHOSPHATE		chebi:25443		beilstein	3223160;	;pdbechem	IP2;	;kegg	C04064;	;formula	C6H14O12P2
chebi:71007				3-dehydrohexadecasphinganine(1+)		3-oxohexadecasphinganine	(2S)-1-hydroxy-3-oxohexadecan-2-aminium	CCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO	C16H34NO2	272.44670	InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h15,18H,2-14,17H2,1H3/p+1/t15-/m0/s1	RYNAFXPWYRVRJV-HNNXBMFYSA-O	3-ketohexadecasphinganine(1+)	C16 3-dehydrosphinganine(1+)		chebi:84411		formula	C16H34NO2
chebi:120218				4-chloro-N-[(2S,3S,6R)-6-[2-[4-(3-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		C1C[C@@H]([C@H](O[C@H]1CCN2C=C(N=N2)C3=CC(=CC=C3)F)CO)NS(=O)(=O)C4=CC=C(C=C4)Cl	CDLJASURWSOPPJ-KAGYGMCKSA-N	494.969	InChI=1S/C22H24ClFN4O4S/c23-16-4-7-19(8-5-16)33(30,31)26-20-9-6-18(32-22(20)14-29)10-11-28-13-21(25-27-28)15-2-1-3-17(24)12-15/h1-5,7-8,12-13,18,20,22,26,29H,6,9-11,14H2/t18-,20+,22-/m1/s1	C22H24ClFN4O4S				lincs	LSM-31661;	;formula	C22H24ClFN4O4S
chebi:127560				(2R,3R)-2-(hydroxymethyl)-3-phenyl-N-propyl-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptane-1-carboxamide		AWLFNFDCGKZKJX-JKSUJKDBSA-N	InChI=1S/C19H26F3N3O2/c1-2-9-23-17(27)25-15(11-26)16(14-6-4-3-5-7-14)18(25)12-24(13-18)10-8-19(20,21)22/h3-7,15-16,26H,2,8-13H2,1H3,(H,23,27)/t15-,16+/m0/s1	385.425	C19H26F3N3O2	CCCNC(=O)N1[C@H]([C@H](C12CN(C2)CCC(F)(F)F)C3=CC=CC=C3)CO				lincs	LSM-39117;	;formula	C19H26F3N3O2
chebi:65572				candelalide B		C28H42O6	[H][C@@]12CC[C@]3(C)[C@H](Cc4c(OC)oc(C)c(C)c4=O)C(=C)CC[C@@]3([H])[C@]1(C)C[C@H](O)[C@@H](O2)C(C)(C)O	GYPSSOCDVXLZDC-CPQDPSFFSA-N	InChI=1S/C28H42O6/c1-15-9-10-21-27(6,19(15)13-18-23(30)16(2)17(3)33-25(18)32-8)12-11-22-28(21,7)14-20(29)24(34-22)26(4,5)31/h19-22,24,29,31H,1,9-14H2,2-8H3/t19-,20+,21-,22-,24-,27-,28+/m1/s1	3-{[(2S,3R,4aR,6aR,7R,10aR,10bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-8-methylidenedodecahydro-1H-benzo[f]chromen-7-yl]methyl}-2-methoxy-5,6-dimethyl-4H-pyran-4-one	474.62950		chebi:35681	chebi:26878	chebi:37407	chebi:131906		pmid	19191240	11430046;	;formula	C28H42O6;	;reaxys	8741346
chebi:84576				(25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA		C48H78N7O18P3S	(25S)-3beta-hydroxy-5-cholesten-26-oyl-coenzyme A	ZTTWNLYNWGRGDZ-DYKZFCTDSA-N	InChI=1S/C48H78N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h10,25-28,30-35,38-40,44,56,58-59H,7-9,11-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/t27-,28+,30+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1	1166.15500	C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	(25S)-cholestenoyl-coenzyme A	(25S)-cholestenoyl-CoA		chebi:52135		formula	C48H78N7O18P3S
chebi:121421				4-methyl-N-(pyridin-4-ylmethyl)benzenesulfonamide		C13H14N2O2S	InChI=1S/C13H14N2O2S/c1-11-2-4-13(5-3-11)18(16,17)15-10-12-6-8-14-9-7-12/h2-9,15H,10H2,1H3	CC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=NC=C2	262.329	XKDJGAPHTFVILP-UHFFFAOYSA-N		chebi:35358		lincs	LSM-32864;	;formula	C13H14N2O2S
chebi:87709				methoxy mycolate		C(CCCCCCCCC(C)C(OC)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C(=O)[O-])CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC	2-{1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl}tetracosanoate	1225.183	InChI=1S/C83H164O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-30-37-43-49-55-61-67-73-80(83(85)86)81(84)74-68-62-56-50-44-38-31-27-29-35-41-47-53-59-65-71-78-76-79(78)72-66-60-54-48-42-36-32-33-39-45-51-57-63-69-75-82(87-4)77(3)70-64-58-52-46-40-34-28-22-20-18-16-14-12-10-8-6-2/h77-82,84H,5-76H2,1-4H3,(H,85,86)/p-1	KZLRXNDCHXPYTL-UHFFFAOYSA-M	C83H163O4		chebi:58955	chebi:59835	chebi:58950	chebi:25436		formula	C83H163O4
chebi:60899				ubiquinol-0		2,3-dimethoxy-5-methylbenzene-1,4-diol	2,3-dimethoxy-5-methyl-1,4-dihydroxybenzene	InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,10-11H,1-3H3	DSBZYDDWLLIJJS-UHFFFAOYSA-N	2,3-dimethoxy-5-methylhydroquinone	184.18920	COc1c(O)cc(C)c(O)c1OC	ubiquinol-0	coenzyme Q0 reduced form	2,3-dimethoxy-5-methyl-1,4-benzoquinol	C9H12O4		chebi:17976		reaxys	1873939;	;formula	C9H12O4
chebi:74947				2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione		O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1	InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)	UEJJHQNACJXSKW-UHFFFAOYSA-N	C13H10N2O4	2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione	258.22950		chebi:82851		cas	50-35-1;	;lincs	LSM-1914;	;kegg	C07910	D00754;	;formula	C13H10N2O4
chebi:107041				2-[(2-oxo-1-propan-2-yl-3-indolylidene)methyl]-1H-quinazolin-4-one		331.369	InChI=1S/C20H17N3O2/c1-12(2)23-17-10-6-4-7-13(17)15(20(23)25)11-18-21-16-9-5-3-8-14(16)19(24)22-18/h3-12H,1-2H3,(H,21,22,24)	C20H17N3O2	CC(C)N1C2=CC=CC=C2C(=CC3=NC(=O)C4=CC=CC=C4N3)C1=O	XDTYJOWCVORNRC-UHFFFAOYSA-N				lincs	LSM-18395;	;formula	C20H17N3O2
chebi:27514		chebi:24205	chebi:5303		genistein 7-O-beta-D-glucoside		C21H20O10	Genistein	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O	ZCOLJUOHXJRHDI-CMWLGVBASA-N	Genistine	4',5,7-trihydroxyisoflavone 7-D-glucoside	5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside	Genistein 7-glucoside	Genistein 7-O-beta-D-glucoside	Genistin	InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1	432.37750	Genistoside	Genisteol 7-monoglucoside		chebi:22798		cas	529-59-9;	;kegg	C09126;	;knapsack	C00002528;	;formula	C21H20O10
chebi:116692				1-[4-(3-ethoxyphenoxy)butyl]imidazole		RSLYNSPZRITMBV-UHFFFAOYSA-N	C15H20N2O2	InChI=1S/C15H20N2O2/c1-2-18-14-6-5-7-15(12-14)19-11-4-3-9-17-10-8-16-13-17/h5-8,10,12-13H,2-4,9,11H2,1H3	260.332	CCOC1=CC(=CC=C1)OCCCCN2C=CN=C2		chebi:35618		lincs	LSM-28147;	;formula	C15H20N2O2
chebi:84060		chebi:88165		4-fluorophenylalanine		p-fluoro-DL-phenylalanine	XWHHYOYVRVGJJY-UHFFFAOYSA-N	C9H10FNO2	4-fluorophenylalanine	183.17960	DL-p-Fluorophenylalanine	p-Fluorophenylalanine	InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)	NC(Cc1ccc(F)cc1)C(O)=O	DL-Fluorophenylalanine		chebi:83925		cas	51-65-0;	;kegg	C11217;	;metacyc	CPD0-1900;	;formula	C9H10FNO2;	;reaxys	2938793
chebi:72216				phosphatidylserine O-42:4(1-)		PS O-42:4	PS(O-42:4)	C48H87NO9P	853.1794	phosphatidylserine(O-42:4)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C48H87NO9P
chebi:70120				cornusalterin L		WAGHSYJXJAHWPX-VFTVYWMSSA-N	InChI=1S/C30H46O2/c1-19(2)16-21-17-20(18-32-21)22-10-14-30(7)24-8-9-25-27(3,4)26(31)12-13-28(25,5)23(24)11-15-29(22,30)6/h8,16,20-23,25H,9-15,17-18H2,1-7H3/t20-,21-,22+,23+,25+,28-,29+,30-/m1/s1	C30H46O2	438.68500	(13alpha,14beta,17alpha,20S,23S)-21,23-epoxylanosta-7,24-dien-3-one	CC(C)=C[C@@H]1C[C@H](CO1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C		chebi:36130		pmid	21182258;	;formula	C30H46O2;	;reaxys	21220904
chebi:133021				venetoclax		ABT-199	InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)	ABT 199	C45H50ClN7O7S	Venclexta	venetoclax	GDC 0199	ABT199	4-{4-[(4'-chloro-5,5-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}-N-(3-nitro-4-{[(oxan-4-yl)methyl]amino}benzene-1-sulfonyl)-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide	LQBVNQSMGBZMKD-UHFFFAOYSA-N	868.442	C1N(CCN(C1)C2=CC=C(C(NS(C3=CC=C(C(=C3)[N+](=O)[O-])NCC4CCOCC4)(=O)=O)=O)C(=C2)OC=5C=C6C(=NC5)NC=C6)CC=7CCC(CC7C=8C=CC(=CC8)Cl)(C)C		chebi:35618	chebi:90852		wikipedia	Venetoclax;	;kegg	D10679;	;formula	C45H50ClN7O7S;	;cas	1257044-40-8;	;pmid	26711339	24794804	27283158	27480872	25768998	25882699	26110568	26927160	27092880	25829398	26467384	25957396	27166183	25658896	26565405	25185206	26493374	27095788	26967820	27056887	27466751	26589495	27103402	27030982	26516589;	;reaxys	20908256
chebi:87136				trans-caffeoyl-CoA(4-)		925.64700	QHRGJMIMHCLHRG-ZSELIEHESA-J	C30H38N7O19P3S	(E)-caffeoyl-coenzyme A(4-)	trans-3,4-dihydroxycinnamoyl-CoA(4-)	trans-3,4-dihydroxycinnamoyl-coenzyme A(4-)	trans-caffeoyl-coenzyme A(4-)	(E)-3,4-dihydroxycinnamoyl-CoA(4-)	InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/b6-4+/t19-,23-,24-,25+,29-/m1/s1	(E)-caffeoyl-CoA(4-)	(E)-3,4-dihydroxycinnamoyl-coenzyme A(4-)	trans-caffeoyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\c1ccc(O)c(O)c1		chebi:57372		metacyc	CAFFEOYL-COA;	;formula	C30H38N7O19P3S
chebi:89699				PC(18:1(11Z)/22:2(13Z,16Z))		GPCho(18:1w7/22:2w6)	Phosphatidylcholine(40:3)	C48H90NO8P	PC aa C40:3	Phosphatidylcholine(18:1w7/22:2w6)	Lecithin	PC(18:1/22:2)	(2-{[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(40:3)	PC(18:1n7/22:2n6)	GPCho(18:1/22:2)	PC(18:1w7/22:2w6)	GPCho(18:1n7/22:2n6)	840.206	InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,46H,6-13,15,18,21,23-45H2,1-5H3/b16-14-,19-17-,22-20-/t46-/m1/s1	Phosphatidylcholine(18:1n7/22:2n6)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	XNHCNUBXMMIUNS-IMLSBYECSA-N	1-Vaccenoyl-2-docosadienoyl-sn-glycero-3-phosphocholine	PC(40:3)	Phosphatidylcholine(18:1/22:2)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08086;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C48H90NO8P;	;pmid	24023812
chebi:119331				LSM-30780		WFOXSFCEMNKJBZ-AXHZCLLHSA-N	C27H35N3O5S	513.651	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C)C4=CC=CC=C4N2C)[C@@H](C)CO	InChI=1S/C27H35N3O5S/c1-18-14-30(19(2)16-31)27(32)26-25(22-12-8-9-13-23(22)29(26)4)21-11-7-6-10-20(21)17-35-24(18)15-28(3)36(5,33)34/h6-13,18-19,24,31H,14-17H2,1-5H3/t18-,19-,24+/m0/s1		chebi:46867		lincs	LSM-30780;	;formula	C27H35N3O5S
chebi:50020				aminophenylarsonous acid		(aminophenyl)arsonous acid	C6H8AsNO2				formula	C6H8AsNO2
chebi:347401				pentolinium ion		240.42800	InChI=1S/C15H32N2/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17/h3-15H2,1-2H3/q+2	C15H32N2	C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1	Pentolonium	pentolineum	1,1'-pentane-1,5-diylbis(1-methylpyrrolidinium)	XSBSKEQEUFOSDD-UHFFFAOYSA-N	Pentolonum				wikipedia	Pentolinium;	;cas	144-44-5;	;lincs	LSM-5561;	;formula	C15H32N2;	;beilstein	3905671;	;drugbank	DB01090
chebi:58843				N-hydroxypentahomomethioninate		CSCCCCCCCC(NO)C([O-])=O	InChI=1S/C10H21NO3S/c1-15-8-6-4-2-3-5-7-9(11-14)10(12)13/h9,11,14H,2-8H2,1H3,(H,12,13)/p-1	DPWLWTOLQTUIJL-UHFFFAOYSA-M	234.33600	2-(hydroxyamino)-9-(methylsulfanyl)nonanoate	C10H20NO3S		chebi:59258		formula	C10H20NO3S
chebi:90626				AMG-208		AMG208	N1=C(C2=CC=CC=C2)C=CC3=NN=C(COC4=C5C(C=C(C=C5)OC)=NC=C4)N13	HEAIZQNMNCHNFD-UHFFFAOYSA-N	C22H17N5O2	InChI=1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3	383.404	AMG 208	7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline		chebi:35618		cas	1002304-34-8;	;drugbank	DB08079;	;pdbechem	L5G;	;pmid	26155941	18426196;	;formula	C22H17N5O2
chebi:16907		chebi:57944	chebi:1917	chebi:12037	chebi:20460		4-nitroquinoline N-oxide		4-Nitroquinoline 1-oxide	4-Nitroquinoline-N-oxide	InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H	4-nitroquinoline N-oxide	Nitrochin	190.15550	YHQDZJICGQWFHK-UHFFFAOYSA-N	4-nitroquinoline 1-oxide	4-Nitroquinoline-1-oxide	4-Nitroquinoline N-oxide	C9H6N2O3	[O-][N+](=O)c1cc[n+]([O-])c2ccccc12				wikipedia	4-Nitroquinoline_1-oxide;	;kegg	C03474;	;formula	C9H6N2O3;	;cas	56-57-5;	;pmid	16448841	24105297;	;reaxys	165756
chebi:118065				2-[(2S,3R,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-pyrimidinylmethyl)acetamide		C19H21FN4O5S	InChI=1S/C19H21FN4O5S/c20-13-1-4-16(5-2-13)30(27,28)24-17-6-3-15(29-18(17)11-25)9-19(26)22-10-14-7-8-21-12-23-14/h1-8,12,15,17-18,24-25H,9-11H2,(H,22,26)/t15-,17+,18+/m0/s1	C1=C[C@H]([C@H](O[C@@H]1CC(=O)NCC2=NC=NC=C2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	436.459	NDIHUDUSPABKLT-CGTJXYLNSA-N		chebi:35358		lincs	LSM-29514;	;formula	C19H21FN4O5S
chebi:128480				N-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-fluoro-N-propan-2-ylbenzamide		WDEIHSYLMKRAJI-BDTNDASRSA-N	398.471	CC(C)N(C[C@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F	C23H27FN2O3	InChI=1S/C23H27FN2O3/c1-15(2)25(23(29)18-9-11-19(24)12-10-18)13-20-22(17-7-5-4-6-8-17)21(14-27)26(20)16(3)28/h4-12,15,20-22,27H,13-14H2,1-3H3/t20-,21+,22-/m0/s1				lincs	LSM-40034;	;formula	C23H27FN2O3
chebi:74944				dithiophosphoric acid		NAGJZTKCGNOGPW-UHFFFAOYSA-N	InChI=1S/H3O2PS2/c1-3(2,4)5/h(H3,1,2,4,5)	HSP(S)(OH)2	H3O2PS2	130.12600	phosphorodithioic O,O,S-acid	OP(O)(S)=S	dithioorthophosphoric acid	Phosphorodithioic acid		chebi:46612		cas	15834-33-0;	;metacyc	CPD-3735;	;formula	H3O2PS2;	;reaxys	14475436
chebi:112203				N-[4-(diethylamino)-2-methylphenyl]-2-[(2-nitro-3-thiophenyl)thio]acetamide		379.500	IZPWPOGCARDTMP-UHFFFAOYSA-N	C17H21N3O3S2	CCN(CC)C1=CC(=C(C=C1)NC(=O)CSC2=C(SC=C2)[N+](=O)[O-])C	InChI=1S/C17H21N3O3S2/c1-4-19(5-2)13-6-7-14(12(3)10-13)18-16(21)11-25-15-8-9-24-17(15)20(22)23/h6-10H,4-5,11H2,1-3H3,(H,18,21)		chebi:13248		lincs	LSM-23615;	;formula	C17H21N3O3S2
chebi:79057				hercynylcysteine sulfoxide		CSTNDZVKJNPMIG-PTZMPWRZSA-N	C12H20N4O5S	(2S)-3-(2-{[(2R)-2-amino-2-carboxyethyl]sulfinyl}-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate	332.37600	C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)S(=O)C[C@H](N)C(O)=O)C([O-])=O	InChI=1S/C12H20N4O5S/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-,22?/m0/s1		chebi:84076		metacyc	CPD-15277;	;reaxys	24604971;	;formula	C12H20N4O5S;	;pmid	22209968	24828577	24958269
chebi:113058				N-(1-acetyl-2-chloro-3-indolyl)-2-chloroacetamide		C12H10Cl2N2O2	285.126	XHRPFARAFYNEMH-UHFFFAOYSA-N	InChI=1S/C12H10Cl2N2O2/c1-7(17)16-9-5-3-2-4-8(9)11(12(16)14)15-10(18)6-13/h2-5H,6H2,1H3,(H,15,18)	CC(=O)N1C2=CC=CC=C2C(=C1Cl)NC(=O)CCl				lincs	LSM-24468;	;formula	C12H10Cl2N2O2
chebi:100552				N-[(4S,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		519.659	C25H37N5O5S	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	QARSUPNDRVVANH-BSRJHKFKSA-N	InChI=1S/C25H37N5O5S/c1-17-11-30(12-19-6-7-19)18(2)15-35-22-9-8-20(27-36(32,33)24-14-28(3)16-26-24)10-21(22)25(31)29(4)13-23(17)34-5/h8-10,14,16-19,23,27H,6-7,11-13,15H2,1-5H3/t17-,18-,23-/m0/s1		chebi:24995		lincs	LSM-11926;	;formula	C25H37N5O5S
chebi:98190				N-[(2S,4aS,12aS)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide		CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NCC5CCCCC5	InChI=1S/C29H41N3O6/c1-32-24-9-8-22(16-27(33)30-17-19-5-3-2-4-6-19)38-26(24)18-37-25-10-7-21(15-23(25)29(32)35)31-28(34)20-11-13-36-14-12-20/h7,10,15,19-20,22,24,26H,2-6,8-9,11-14,16-18H2,1H3,(H,30,33)(H,31,34)/t22-,24-,26+/m0/s1	JZXYXAGICCVVHG-LLZJGCNPSA-N	C29H41N3O6	527.653				lincs	LSM-9569;	;formula	C29H41N3O6
chebi:122881				2-[(1S,3R,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		597.634	C34H32FN3O6	InChI=1S/C34H32FN3O6/c35-28-8-4-5-9-29(28)38-34(41)37-22-12-15-30-26(16-22)27-17-25(43-31(20-39)33(27)44-30)18-32(40)36-19-21-10-13-24(14-11-21)42-23-6-2-1-3-7-23/h1-16,25,27,31,33,39H,17-20H2,(H,36,40)(H2,37,38,41)/t25-,27-,31+,33+/m1/s1	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6	DKMWIPSTNBBBEH-WVNBZDDVSA-N		chebi:35618		lincs	LSM-34324;	;formula	C34H32FN3O6
chebi:67449				ananolignan L		556.60080	(5R,6S,7R,8R)-8-acetoxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl (2E)-2-methylbut-2-enoate	C30H36O10	HIGLJZHMTBHEQS-ULEIZWEFSA-N	InChI=1S/C30H36O10/c1-10-14(2)30(32)40-25-16(4)15(3)24(39-17(5)31)19-12-21-27(38-13-37-21)29(36-9)23(19)22-18(25)11-20(33-6)26(34-7)28(22)35-8/h10-12,15-16,24-25H,13H2,1-9H3/b14-10+/t15-,16+,24-,25-/m1/s1	COc1cc2[C@H](OC(=O)C(\\C)=C\\C)[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC		chebi:35618	chebi:51702	chebi:47622		pmid	21381710;	;formula	C30H36O10;	;reaxys	21534267
chebi:9937				vasopressin		Inyectable de vasopresina	C46H65N15O12S2.C46H65N13O12S2	arginine vasopressin	Vasopressini injectio	beta-Hypophamine	ADH	Vasopressin	VP	Antidiuretic hormone	argipressin	AVP	Solute injectable de vasopressine		chebi:24533	chebi:25905		cas	11000-17-2;	;kegg	D00101	C00840;	;pmid	18988842	20445498;	;formula	C46H65N15O12S2.C46H65N13O12S2
chebi:86173				1-octadecanoyl-2-[(11Z)-eicosenoyl]-sn-glycero-3-phosphocholine		PC(18:0/20:1)	PDGHHNMEFVJAAM-UQBBPPAYSA-N	GPCho(18:0/20:1w9)	Phosphatidylcholine(18:0/20:1w9)	1-Stearoyl-2-eicosenoyl-sn-glycero-3-phosphocholine	GPCho(18:0/20:1)	InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,44H,6-19,21,23-43H2,1-5H3/b22-20-/t44-/m1/s1	PC(18:0/20:1(11Z))	PC(18:0/20:1n9)	PC(18:0/20:1w9)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\\C=C/CCCCCCCC	Phosphatidylcholine(18:0/20:1n9)	C46H90NO8P	816.18250	Phosphatidylcholine(18:0/20:1)	GPCho(18:0/20:1n9)	(2R)-2-{[(11Z)-icos-11-enoyl]oxy}-3-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:66860		hmdb	HMDB08044;	;formula	C46H90NO8P;	;lipid_maps_instance	LMGP01010783
chebi:99317				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C23H35N3O5/c1-7-21(27)24-17-9-10-19-18(11-17)23(29)25(5)13-20(30-6)15(3)12-26(22(28)8-2)16(4)14-31-19/h9-11,15-16,20H,7-8,12-14H2,1-6H3,(H,24,27)/t15-,16+,20-/m0/s1	C23H35N3O5	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC)C	433.542	ILJGMXMVVDGLNM-YRNRMSPPSA-N		chebi:24995		lincs	LSM-10696;	;formula	C23H35N3O5
chebi:59202				straight-chain fatty acid		straight-chain fatty acids		chebi:35366		
chebi:44747		chebi:5755	chebi:44744		homogentisic acid		168.14672	InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)	IGMNYECMUMZDDF-UHFFFAOYSA-N	Homogentisic acid	(2,5-dihydroxyphenyl)acetic acid	OC(=O)Cc1cc(O)ccc1O	2,5-Dihydroxyphenylacetic acid	C8H8O4	2-(3,6-DIHYDROXYPHENYL)ACETIC ACID		chebi:61409		wikipedia	Homogentisic_acid;	;cas	451-13-8;	;pdbechem	OMD;	;kegg	C00544;	;hmdb	HMDB00130;	;formula	168.14672	C8H8O4;	;beilstein	2692860;	;drugbank	DB08327;	;pmid	23879342	16196135	23511227	23486607	24373924	19919097	22850426;	;knapsack	C00007309;	;reaxys	2692860
chebi:81090				Dihydrogeranylgeranyl diphosphate		YJGANOFPASCZBK-VPMBNJIQSA-N	CC(=CCC/C(=C/CCC(CCC/C(=C/COP(=O)(OP(=O)(O)O)O)/C)C)/C)C	C20H38O7P2	452.460	InChI=1S/C20H38O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,15,19H,6-8,10,12-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,20-15+				kegg	C17439;	;formula	C20H38O7P2
chebi:91218				(10E,15Z)-9,12,13-trihydroxy-10,15-octadecadienoic acid		C(CCCCCCCC(/C=C/C(C(C/C=C\\CC)O)O)O)(O)=O	(10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid	InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+	MKYUCBXUUSZMQB-MKZMYESJSA-N	C18H32O5	328.444	9,12,13-trihydroxy-10(E),15(Z)-octadecadienoic acid	Corchorifatty acid F		chebi:15904	chebi:61121	chebi:24654	chebi:26208	chebi:36326		cas	95341-44-9;	;hmdb	HMDB35919;	;pmid	19731587	9658577	15668923	25457500;	;formula	C18H32O5;	;reaxys	2287207
chebi:103450				1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C27H46N4O5	InChI=1S/C27H46N4O5/c1-18(2)28-27(34)29-22-11-12-24-23(14-22)26(33)31(20(4)17-32)15-19(3)25(16-30(6)7)35-13-9-8-10-21(5)36-24/h11-12,14,18-21,25,32H,8-10,13,15-17H2,1-7H3,(H2,28,29,34)/t19-,20+,21-,25-/m0/s1	506.679	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C	YWYDVFGOYOJBGO-PDFGSZSQSA-N		chebi:24995		lincs	LSM-14794;	;formula	C27H46N4O5
chebi:33206				p-chloromercuribenzenesulfonic acid		393.21080	4-chloromercuribenzenesulfonate	PCMBS	InChI=1S/C6H5O3S.ClH.Hg/c7-10(8,9)6-4-2-1-3-5-6;;/h2-5H,(H,7,8,9);1H;/q;;+1/p-1	C6H5ClHgO3S	4-chloromercuribenzenesulfonic acid	OS(=O)(=O)c1ccc([Hg]Cl)cc1	chloro(4-sulfophenyl)mercury	XXEBDPRHFAWOND-UHFFFAOYSA-M		chebi:33555		cas	554-77-8;	;formula	C6H5ClHgO3S
chebi:70050				5,6-anhydrolandomycinone		1,8,11-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione	C19H12O5	320.29560	1,8,11-Trihydroxy-3-methyl-7,12-tetraphenedione	Cc1cc(O)c2c3C(=O)c4c(O)ccc(O)c4C(=O)c3ccc2c1	InChI=1S/C19H12O5/c1-8-6-9-2-3-10-15(14(9)13(22)7-8)19(24)17-12(21)5-4-11(20)16(17)18(10)23/h2-7,20-22H,1H3	MIQMSWIIJSSWOT-UHFFFAOYSA-N				pmid	21188999;	;formula	C19H12O5
chebi:78842				(5R)-5-hydroxyhexanoic acid		(-)-5-hydroxyhexanoic acid	132.15770	(R)-(-)-5-hydroxyhexanoic acid	InChI=1S/C6H12O3/c1-5(7)3-2-4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m1/s1	(-)-5-hydroxycaproic acid	YDCRNMJQROAWFT-RXMQYKEDSA-N	C[C@@H](O)CCCC(O)=O	C6H12O3	(5R)-5-hydroxycaproic acid		chebi:78954	chebi:59554		reaxys	6130741;	;formula	C6H12O3
chebi:18697				(R)-pantoic acid		OTOIIPJYVQJATP-BYPYZUCNSA-N	InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/t4-/m0/s1	Pantoate	Pantoic acid	CC(C)(CO)[C@@H](O)C(O)=O	C6H12O4	(2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid	148.15708		chebi:14737		beilstein	1722601;	;pdbechem	PAF;	;kegg	C00522;	;formula	C6H12O4;	;cas	470-29-1;	;knapsack	C00007622
chebi:81714				Fursultiamine hydrochloride		Cl.C\\C(N(Cc1cnc(C)nc1N)C=O)=C(\\CCO)SSCC1CCCO1	InChI=1S/C17H26N4O3S2.ClH/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18;/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20);1H/b16-12+;	435.00400	C17H27ClN4O3S2	OPGOLNDOMSBSCW-CLNHMMGSSA-N				cas	2105-43-3;	;kegg	D03321	C18376;	;formula	C17H27ClN4O3S2
chebi:30787				phenylmercury(1+)		phenylmercury(1+)	C6H5Hg	phenylmercury(II)	Phenyl mercury(1+)	InChI=1S/C6H5.Hg/c1-2-4-6-5-3-1;/h1-5H;/q;+1	277.69390	[HgPh](+)	BODKAQWWZBLGOU-UHFFFAOYSA-N	[Hg+]c1ccccc1				cas	23172-37-4;	;pdbechem	PHG;	;kegg	C01783;	;gmelin	260971;	;formula	C6H5Hg
chebi:98873				LSM-10252		DXVJXLONGZUJOS-IHPCNDPISA-N	C23H31N3O5	429.510	InChI=1S/C23H31N3O5/c1-25-12-5-8-21(27)26(2)15-20-19(29-3)10-9-17(31-20)11-13-30-22-16(14-24)6-4-7-18(22)23(25)28/h4,6-7,17,19-20H,5,8-13,15H2,1-3H3/t17-,19-,20-/m0/s1	CN1CCCC(=O)N(C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C1=O)C#N)OC)C		chebi:24995		lincs	LSM-10252;	;formula	C23H31N3O5
chebi:118677				2-[(2S,3S,6S)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(4-morpholinyl)propyl]acetamide		C22H30F2N4O5	BZALQHWMPIGLLK-IMFGXOCKSA-N	468.495	C1COCCN1CCCNC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	InChI=1S/C22H30F2N4O5/c23-15-2-4-17(24)19(12-15)27-22(31)26-18-5-3-16(33-20(18)14-29)13-21(30)25-6-1-7-28-8-10-32-11-9-28/h2-5,12,16,18,20,29H,1,6-11,13-14H2,(H,25,30)(H2,26,27,31)/t16-,18+,20-/m1/s1				lincs	LSM-30126;	;formula	C22H30F2N4O5
chebi:78251				5-methyl-1-naphthoate		InChI=1S/C12H10O2/c1-8-4-2-6-10-9(8)5-3-7-11(10)12(13)14/h2-7H,1H3,(H,13,14)/p-1	5-methyl-1-naphthoate	C12H9O2	Cc1cccc2c(cccc12)C([O-])=O	VLEZTIKHFUAVRK-UHFFFAOYSA-M	185.19920	5-methylnaphthalene-1-carboxylate		chebi:25482		metacyc	CPD-16514;	;formula	C12H9O2;	;pmid	20485749
chebi:85240				(13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoic acid		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCC(O)C(O)=O	(13Z,16Z,19Z,22Z)-2-hydroxyoctacosa-13,16,19,22-tetraenoic acid	HINRHPMPWQHLJA-DOFZRALJSA-N	InChI=1S/C28H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(29)28(30)31/h6-7,9-10,12-13,15-16,27,29H,2-5,8,11,14,17-26H2,1H3,(H,30,31)/b7-6-,10-9-,13-12-,16-15-	C28H48O3	432.67890		chebi:26208	chebi:27283	chebi:10283		formula	C28H48O3
chebi:34464				5beta-Pregnane-3alpha,17alpha,20alpha-triol		5beta-Pregnane-3alpha,17alpha,20alpha-triol	InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1	C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C21H36O3	336.510	SCPADBBISMMJAW-UHHUKTEYSA-N				cas	1098-45-9;	;kegg	C14680;	;formula	C21H36O3
chebi:21619				N-acetylneuraminates		N-acetylneuraminate		chebi:21663		formula	
chebi:84376				pentacosanoate		InChI=1S/C25H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-24H2,1H3,(H,26,27)/p-1	C25H49O2	MWMPEAHGUXCSMY-UHFFFAOYSA-M	CCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O	C25:0(1-)	381.65590	pentacosanoate		chebi:58954	chebi:58950		formula	C25H49O2
chebi:113162				1-(4-methoxyphenyl)-3-(4-morpholinyl)-2-propen-1-one		247.290	UBJDFKYEOFOQTO-UHFFFAOYSA-N	InChI=1S/C14H17NO3/c1-17-13-4-2-12(3-5-13)14(16)6-7-15-8-10-18-11-9-15/h2-7H,8-11H2,1H3	C14H17NO3	COC1=CC=C(C=C1)C(=O)C=CN2CCOCC2				lincs	LSM-24573;	;formula	C14H17NO3
chebi:95048				4-(4-octylphenyl)benzoic acid		HXBKPYIEQLLNBK-UHFFFAOYSA-N	310.431	CCCCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O	InChI=1S/C21H26O2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-15-20(16-14-19)21(22)23/h9-16H,2-8H2,1H3,(H,22,23)	C21H26O2				lincs	LSM-6290;	;formula	C21H26O2
chebi:78420				icariin		InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1	COc1ccc(cc1)-c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	ieariline	TZJALUIVHRYQQB-XLRXWWTNSA-N	C33H40O15	3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside	676.66170		chebi:28802		wikipedia	Icariin;	;lincs	LSM-3462;	;kegg	C17555;	;formula	C33H40O15;	;lipid_maps_instance	LMPK12112009;	;cas	489-32-7;	;pmid	17509675	17482445	17764702	18778098	24590261	24710854	17557750	17613817	16380159	18501540	24748177	17120748	17355822	17142971	24311544	24552978	17169663	24295650	23772748	24462390	18398927	17419678	17600559	23824956	16751992	18053336	24435883	24265111	17499557	24619236	22216122	23975599;	;reaxys	76280
chebi:127686				LSM-39243		CN1C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC	CIRYYAWURCKBQH-CIMSBJEKSA-N	InChI=1S/C29H35N3O5/c1-31-19-27-26(35-3)12-10-23(37-27)13-14-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23-,26-,27+/m1/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-39243;	;formula	C29H35N3O5
chebi:80181				L-Gulose 1-phosphate		C6H13O9P	HXXFSFRBOHSIMQ-QRXFDPRISA-N	InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4-,5-,6?/m0/s1	OC[C@@H]1OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O	260.13580				kegg	C15924;	;formula	C6H13O9P
chebi:110033				3-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide		580.697	GYMQUQFWPBAZQS-IZVMNLJQSA-N	C30H36N4O6S	InChI=1S/C30H36N4O6S/c1-20-17-34(21(2)19-35)30(37)26-15-24(22-10-9-11-23(14-22)29(36)32(3)4)16-31-28(26)40-27(20)18-33(5)41(38,39)25-12-7-6-8-13-25/h6-16,20-21,27,35H,17-19H2,1-5H3/t20-,21-,27-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO				lincs	LSM-21460;	;formula	C30H36N4O6S
chebi:138644		chebi:34257		2-amino-5-phosphonopentanoic acid		2-Amino-5-phosphopentanoic acid	VOROEQBFPPIACJ-UHFFFAOYSA-N	C5H12NO5P	2-Amino-5-phosphonovaleric acid	InChI=1S/C5H12NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)	197.12620	5-phosphononorvaline	NC(CCCP(O)(O)=O)C(O)=O	2-Amino-5-phosphovaleric acid		chebi:83925		cas	76326-31-3;	;kegg	C13734;	;reaxys	2446389;	;formula	C5H12NO5P
chebi:71145				N-(2-hydroxyheptacosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		C50H97NO9	InChI=1S/C50H97NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-29-32-35-38-44(54)49(58)51-42(40-59-50-48(57)47(56)46(55)45(39-52)60-50)43(53)37-34-31-28-26-23-24-27-30-33-36-41(2)3/h34,37,41-48,50,52-57H,4-33,35-36,38-40H2,1-3H3,(H,51,58)/b37-34+/t42-,43+,44?,45+,46+,47-,48+,50+/m0/s1	1-O-beta-D-glucosyl-N-(2-hydroxyheptacosanoyl)-15-methylhexadecasphing-4-enine	CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	856.30650	RYTIATPQKVAZQN-WXOZRDECSA-N		chebi:70815		formula	C50H97NO9
chebi:113087				2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one		YAJPGRLCOCGMDL-UHFFFAOYSA-N	CC1=CC=C(C=C1)N2C(=NN(C2=O)C3=C(C=C(C=N3)C(F)(F)F)Cl)C	InChI=1S/C16H12ClF3N4O/c1-9-3-5-12(6-4-9)23-10(2)22-24(15(23)25)14-13(17)7-11(8-21-14)16(18,19)20/h3-8H,1-2H3	368.741	C16H12ClF3N4O				lincs	LSM-24497;	;formula	C16H12ClF3N4O
chebi:34751				F4-Neuroprostane (4-series)		378.503	CC\\C=C/C\\C=C/C\\C=C/CC1C(O)CC(O)C1\\C=C\\C(O)CCC(O)=O	InChI=1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+	F4-Neuroprostane (4-series)	XAFFULPVQSAGOV-GSPMAKDWSA-N	C22H34O5		chebi:26347		kegg	C13818;	;formula	C22H34O5
chebi:15454		chebi:18565	chebi:207	chebi:10886	chebi:14572		(3S)-3-carboxy-3-hydroxypropanoyl-CoA		(3S)-3-carboxy-3-hydroxypropionyl-coenzyme A	C25H40N7O20P3S	HJQWLHMLMCDAEL-ZTGLTYRUSA-N	883.60756	(3S)-3-Carboxy-3-hydroxypropionyl-CoA	L-Malyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxy-3-hydroxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(3S)-3-carboxy-3-hydroxypropanoyl-coenzyme A	Malyl-CoA	InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t12-,13+,17+,18+,19-,23+/m0/s1	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C(O)=O	(3S)-3-Carboxy-3-hydroxypropanoyl-CoA		chebi:15455		kegg	C04348;	;pmid	11418572	8354269	18083850	20047909	6381479;	;formula	C25H40N7O20P3S
chebi:115683				1,3-benzothiazole-6-carboxylic acid [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] ester		396.249	InChI=1S/C16H11Cl2N3O3S/c1-8-10(17)5-19-15(14(8)18)21-13(22)6-24-16(23)9-2-3-11-12(4-9)25-7-20-11/h2-5,7H,6H2,1H3,(H,19,21,22)	C16H11Cl2N3O3S	CC1=C(C(=NC=C1Cl)NC(=O)COC(=O)C2=CC3=C(C=C2)N=CS3)Cl	OYOPYZXBHFJXPZ-UHFFFAOYSA-N				lincs	LSM-27140;	;formula	C16H11Cl2N3O3S
chebi:119599				3-(3-fluorophenyl)-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		C27H33FN4O4	496.575	InChI=1S/C27H33FN4O4/c1-5-6-7-9-20-12-23-25(29-14-20)36-24(18(2)15-32(26(23)34)19(3)17-33)16-31(4)27(35)30-22-11-8-10-21(28)13-22/h8,10-14,18-19,24,33H,5-6,15-17H2,1-4H3,(H,30,35)/t18-,19-,24+/m0/s1	QSIOMQGNLKPVMQ-AXHZCLLHSA-N	CCCC#CC1=CC2=C(N=C1)O[C@@H]([C@H](CN(C2=O)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC(=CC=C3)F				lincs	LSM-31045;	;formula	C27H33FN4O4
chebi:90998				alvocidib hydrochloride		C21H21Cl2NO5	HMR 1275	2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4H-chromen-4-one hydrochloride	Cl.C=12OC(=CC(C1C(=CC(=C2[C@@H]3[C@@H](CN(CC3)C)O)O)O)=O)C4=C(C=CC=C4)Cl	InChI=1S/C21H20ClNO5.ClH/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22;/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3;1H/t12-,17+;/m0./s1	HL 275	LGMSNQNWOCSPIK-LWHGMNCYSA-N	alvocidib HCl	HL-275	L86-8275	L 86 8275	438.302	(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-3-hydroxy-1-methylpiperidinium chloride	HMR-1275				cas	131740-09-5;	;drugbank	DB03496;	;kegg	D02880;	;pmid	21541623	8002990	8250970	1279187	21556497	9269999	9815683;	;formula	C21H21Cl2NO5
chebi:122925				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCC5=CN=CC=C5	C27H28N4O5	YINZFYFDFIPTOU-LQZFSELZSA-N	488.536	InChI=1S/C27H28N4O5/c32-16-24-27-22(12-20(35-24)13-25(33)30-15-18-2-1-7-29-14-18)21-11-19(3-4-23(21)36-27)31-26(34)10-17-5-8-28-9-6-17/h1-9,11,14,20,22,24,27,32H,10,12-13,15-16H2,(H,30,33)(H,31,34)/t20-,22+,24+,27-/m1/s1				lincs	LSM-34368;	;formula	C27H28N4O5
chebi:36489		chebi:23964	chebi:4865		17beta-estradiol 3-glucosiduronic acid		MUOHJTRCBBDUOW-QXYWQCSFSA-N	Estradiol-17beta 3-glucuronide	InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1	448.50608	17beta-hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid	Estradiol-3-glucuronide	C24H32O8	17beta-estradiol 3-glucuronide	17beta-Estradiol 3-(beta-D-glucuronide)	[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21		chebi:26763		beilstein	1302617;	;kegg	C05503;	;formula	C24H32O8;	;lipid_maps_instance	LMST05010007;	;cas	15270-30-1;	;reaxys	5658104;	;pmid	10365435	10784423	17612196	15537867	20417221	15516735	11878459	11812141
chebi:70757				UDP-N-acetyl-alpha-D-muramate(3-)		C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O	InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1	uridine 5'-(3-{2-acetylamino-3-O-[(R)-1-carboxylatoethyl]-2-deoxy-alpha-D-glucopyranosyl} diphosphate)	UDP-N-acetyl-alpha-D-muramate	676.39250	C20H28N3O19P2	NQBRVZNDBBMBLJ-MQTLHLSBSA-K		chebi:58309		metacyc	UDP-N-ACETYLMURAMATE;	;formula	C20H28N3O19P2;	;reaxys	10752674
chebi:110851				N-[(5R,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		MYTMXMAZMZDXSF-YTZAWJCFSA-N	InChI=1S/C26H33N3O5/c1-17-14-29(19(3)30)18(2)16-34-23-13-21(27-25(31)20-9-7-6-8-10-20)11-12-22(23)26(32)28(4)15-24(17)33-5/h6-13,17-18,24H,14-16H2,1-5H3,(H,27,31)/t17-,18+,24+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	467.558	C26H33N3O5		chebi:24995		lincs	LSM-22295;	;formula	C26H33N3O5
chebi:47745				ethyl (2R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-6-oxo-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylate		571.08840	C28H31ClN4O5S	ethyl (2R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-6-oxo-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylate	[H]c1nc([H])c([H])c(c1[H])N1C([H])([H])C([H])([H])C([H])(C([H])([H])N2C(=O)C([H])([H])N(C([H])([H])[C@]2([H])C(=O)OC([H])([H])C([H])([H])[H])S(=O)(=O)c2c([H])c([H])c3c([H])c(Cl)c([H])c([H])c3c2[H])C([H])([H])C1([H])[H]	BVVKZWAFUVRXPJ-AREMUKBSSA-N	(2R)-4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXYLIC ACID ETHYL ESTER	InChI=1S/C28H31ClN4O5S/c1-2-38-28(35)26-18-32(39(36,37)25-6-4-21-15-23(29)5-3-22(21)16-25)19-27(34)33(26)17-20-9-13-31(14-10-20)24-7-11-30-12-8-24/h3-8,11-12,15-16,20,26H,2,9-10,13-14,17-19H2,1H3/t26-/m1/s1		chebi:46918	chebi:46922		pdbechem	XMD;	;formula	C28H31ClN4O5S
chebi:17009		chebi:5221	chebi:13335	chebi:21162		GDP-L-fucose		589.34170	C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O	GDP-L-fucose	LQEBEXMHBLQMDB-QIXZNPMTSA-N	InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8+,9+,10+,11-,14+,15?/m0/s1	guanosine 5'-[3-(6-deoxy-L-galactopyranosyl) dihydrogen diphosphate]	C16H25N5O15P2				kegg	C00325;	;formula	C16H25N5O15P2
chebi:77219				(9Z,12Z)-hexadecadienoate		(9Z,12Z)-hexadecadienoate	RVEKLXYYCHAMDF-UTOQUPLUSA-M	CCC\\C=C/C\\C=C/CCCCCCCC([O-])=O	InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-5,7-8H,2-3,6,9-15H2,1H3,(H,17,18)/p-1/b5-4-,8-7-	(9Z,12Z)-hexadeca-9,12-dienoate	C16:2(omega-4)(1-)	251.38490	C16H27O2		chebi:76567	chebi:78096	chebi:57560		formula	C16H27O2
chebi:127568				[(1S,2aS,8bS)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone		ASBISCBCTXZQKG-AQNXPRMDSA-N	C1CC1C(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C4=CC=CC=C4)CO)C5=CC=CC=C52	362.423	C22H22N2O3	InChI=1S/C22H22N2O3/c25-13-19-20-16-8-4-5-9-17(16)23(21(26)15-10-11-15)12-18(20)24(19)22(27)14-6-2-1-3-7-14/h1-9,15,18-20,25H,10-13H2/t18-,19-,20+/m1/s1				lincs	LSM-39125;	;formula	C22H22N2O3
chebi:30648				hexaaquairon(3+)		163.93668	GZGMUETXLPBYAO-UHFFFAOYSA-N	FeH12O6	hexaaquairon(III)	[H][O]([H])[Fe+3]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]	hexaaquairon(3+)	InChI=1S/Fe.6H2O/h;6*1H2/q+3;;;;;;	[Fe(OH2)6](3+)		chebi:48997		gmelin	2757;	;molbase	28;	;formula	FeH12O6
chebi:36664				stilben-4-ol		InChI=1S/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H	[H]C(=C([H])c1ccc(O)cc1)c1ccccc1	4-(2-phenylvinyl)phenol	196.24448	stilben-4-ol	4-(2-phenylethenyl)phenol	4-hydroxystilbene	QVLMUEOXQBUPAH-UHFFFAOYSA-N	C14H12O				cas	3839-46-1;	;beilstein	2208345;	;gmelin	1405160;	;formula	C14H12O
chebi:50143				deoxyallose		deoxyalloses	deoxyallose		chebi:23628		formula	
chebi:87184				hexamidine		hexamidine	4,4'-[hexane-1,6-diylbis(oxy)]di(benzene-1-carboximidamide)	4,4'-(Hexamethylenedioxy)dibenzamidine	4,4'-(1,6-Hexanediylbis(oxy))bis-benzenecarboximidamide	OQLKNTOKMBVBKV-UHFFFAOYSA-N	354.44600	NC(=N)c1ccc(OCCCCCCOc2ccc(cc2)C(N)=N)cc1	hexamidinum	C20H26N4O2	InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24)	hexamidina		chebi:35618	chebi:46774		wikipedia	Hexamidine;	;pdbechem	DID;	;kegg	D07206;	;formula	C20H26N4O2;	;drugbank	DB03808;	;cas	3811-75-4;	;patent	EP93186	GB507565;	;pmid	26235920	25779009	25169145;	;reaxys	2599985
chebi:82562				4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone		193.20250	NCSVUFYZLCBFKE-UHFFFAOYSA-N	C9H11N3O2	InChI=1S/C9H11N3O2/c13-9(4-2-6-11-12-14)8-3-1-5-10-7-8/h1,3,5,7H,2,4,6H2,(H,11,14)	O=NNCCCC(=O)c1cccnc1		chebi:76224		kegg	C19564;	;formula	C9H11N3O2
chebi:111040				4-[[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid		JGZXBABAHUXSMS-GBXOJDCZSA-N	InChI=1S/C32H47N3O6/c1-22-18-35(23(2)21-36)31(37)28-17-27(33(4)5)14-15-29(28)41-24(3)9-7-8-16-40-30(22)20-34(6)19-25-10-12-26(13-11-25)32(38)39/h10-15,17,22-24,30,36H,7-9,16,18-21H2,1-6H3,(H,38,39)/t22-,23-,24+,30+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O	569.733	C32H47N3O6		chebi:24995		lincs	LSM-22483;	;formula	C32H47N3O6
chebi:124389				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	C28H35Cl2N5O5S	VWQPHETXZDMYNJ-ANSQWYIGSA-N	InChI=1S/C28H35Cl2N5O5S/c1-18-12-35(19(2)16-36)28(37)11-21-10-22(32-41(38,39)27-15-34(4)17-31-27)6-8-25(21)40-26(18)14-33(3)13-20-5-7-23(29)24(30)9-20/h5-10,15,17-19,26,32,36H,11-14,16H2,1-4H3/t18-,19+,26-/m0/s1	624.581		chebi:35358		lincs	LSM-35831;	;formula	C28H35Cl2N5O5S
chebi:17241		chebi:45151	chebi:26408	chebi:8658		1H-pyrazole		68.07734	c1cn[nH]c1	Pyrazole	Hpz	1,2-Diazole	pyrazole	WTKZEGDFNFYCGP-UHFFFAOYSA-N	1H-Pyrazol	1H-pyrazole	C3H4N2	PYRAZOLE	InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)		chebi:14973		beilstein	103775;	;pdbechem	PZO;	;kegg	C00481;	;formula	C3H4N2;	;gmelin	1360;	;cas	288-13-1;	;drugbank	DB02757;	;reaxys	103775
chebi:9544				thiethylperazine		3-Ethylmercapto-10-(1'-methylpiperazinyl-4'-propyl)phenothiazine	thiethylperazine	399.61788	C22H29N3S2	2-(ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine	2-(ethylthio)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine	XCTYLCDETUVOIP-UHFFFAOYSA-N	Thiethylperazine	thiethylperazinum	Ethylthioperazine	CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1	InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3	tietilperazina				wikipedia	Thiethylperazine;	;cas	1420-55-9;	;lincs	LSM-3556;	;kegg	D02354	C07132;	;hmdb	HMDB14516;	;formula	C22H29N3S2;	;beilstein	52127;	;drugbank	DB00372;	;pmid	15469457	23243946;	;reaxys	52127
chebi:96052				(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(2-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO	C28H36N4O4	492.611	InChI=1S/C28H36N4O4/c1-20-16-32(21(2)19-33)27(34)24-14-22(9-12-28(35)10-5-6-11-28)15-30-26(24)36-25(20)18-31(3)17-23-8-4-7-13-29-23/h4,7-8,13-15,20-21,25,33,35H,5-6,10-11,16-19H2,1-3H3/t20-,21+,25-/m1/s1	UQYDBQHFUBHFMT-TYBLODHISA-N				lincs	LSM-7431;	;formula	C28H36N4O4
chebi:98452				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(oxane-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		384.468	MWTQFHHONBVRQP-NXOAAHMSSA-N	CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2C(=O)C3CCOCC3)O	InChI=1S/C19H32N2O6/c1-2-20-18(23)9-15-3-4-16-17(27-15)12-26-11-14(22)10-21(16)19(24)13-5-7-25-8-6-13/h13-17,22H,2-12H2,1H3,(H,20,23)/t14-,15-,16+,17-/m0/s1	C19H32N2O6				lincs	LSM-9831;	;formula	C19H32N2O6
chebi:58866				(1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate(2-)		285.18980	(1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate	InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/p-2/t10-,11+/m1/s1	(2R,3S)-2,3-dihydroxy-3-(1H-indol-3-yl)propyl phosphate	O[C@H](COP([O-])([O-])=O)[C@@H](O)c1c[nH]c2ccccc12	(1S,2R)-1-(1H-indol-3-yl)-3-(phosphonatooxy)propane-1,2-diol	NQEQTYPJSIEPHW-MNOVXSKESA-L	C11H12NO6P				formula	C11H12NO6P
chebi:36061				octa-2,4-dienoate				chebi:25637		
chebi:133825				Fonsecin B		KLKFLNXANXGSIT-UHFFFAOYSA-N	C15H12O5	TMC-256B2	InChI=1S/C15H12O5/c1-7-3-10(17)14-12(20-7)5-8-4-9(16)6-11(19-2)13(8)15(14)18/h3-6,16,18H,1-2H3	C=1C=2C(C(=CC1O)OC)=C(C3=C(C2)OC(=CC3=O)C)O	272.253				formula	C15H12O5
chebi:130423				1-[(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-cyclopropylethanone		C30H36ClN3O3	522.079	InChI=1S/C30H36ClN3O3/c1-32-25-16-22(37-2)9-10-23(25)28-29(32)26(18-35)34(17-21-5-3-4-6-24(21)31)19-30(28)11-13-33(14-12-30)27(36)15-20-7-8-20/h3-6,9-10,16,20,26,35H,7-8,11-15,17-19H2,1-2H3/t26-/m0/s1	MDSJDARPNRSSLZ-SANMLTNESA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)C(=O)CC5CC5)CC6=CC=CC=C6Cl)CO				lincs	LSM-41972;	;formula	C30H36ClN3O3
chebi:75648				4-(4-nitrophenylazo)aniline		4-((nitrophenyl)azo)benzeneamine	C12H10N4O2	InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2	DO3	4-[(4-Nitrophenyl)azo]benzenamin	4-((4-nitrophenyl)diazenyl)aniline	242.23340	Nc1ccc(cc1)N=Nc1ccc(cc1)[N+]([O-])=O	4-(2-(4-nitrophenyl)diazenyl)benzenamine	1-(4'-aminophenylazo)-4-nitrobenzene	4-[(4-nitrophenyl)diazenyl]aniline	4-(4-nitroazophenyl)aniline	4-(4'-Nitroazophenyl)anilin	Disperse orange 3	4-[(4-nitrophenyl)azo]benzenamine	UNBOSJFEZZJZLR-UHFFFAOYSA-N		chebi:50471		cas	730-40-5;	;pmid	6713849	2944731	23827588	9062744	22370564	12165928	18521148	20119992	14521554	17358356	22964419	12868964	3743040	23046011	16285649	22694126	7214891	17598023	18844695	22349058	20585758	23289879	15346963	20137739	7821010;	;formula	C12H10N4O2;	;reaxys	749369
chebi:74861				Thr-Met		threonylmethionine	TM	APIDTRXFGYOLLH-VQVTYTSYSA-N	Threoninyl-Methionine	250.31500	C9H18N2O4S	L-threonyl-L-methionine	CSCC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O	InChI=1S/C9H18N2O4S/c1-5(12)7(10)8(13)11-6(9(14)15)3-4-16-2/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1	L-Thr-L-Met		chebi:46761		hmdb	HMDB29067;	;reaxys	7531923;	;formula	C9H18N2O4S
chebi:97917				N-[(2S,4aR,12aS)-2-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide		InChI=1S/C34H36F2N4O5/c1-39-29-11-9-25(17-32(41)37-24-13-14-40(19-24)18-21-5-3-2-4-6-21)45-31(29)20-44-30-12-8-23(16-26(30)34(39)43)38-33(42)22-7-10-27(35)28(36)15-22/h2-8,10,12,15-16,24-25,29,31H,9,11,13-14,17-20H2,1H3,(H,37,41)(H,38,42)/t24-,25+,29-,31-/m1/s1	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6	C34H36F2N4O5	618.672	UWMJOJNRDSZDAZ-ZJSFRRNISA-N				lincs	LSM-9296;	;formula	C34H36F2N4O5
chebi:89207				DG(18:2(9Z,12Z)/18:1(11Z)/0:0)		DAG(18:2/18:1)	(2S)-3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate	Diglyceride	DAG(18:2w6/18:1w7)	Diacylglycerol	Diacylglycerol(18:2w6/18:1w7)	Diacylglycerol(36:3)	DAG(18:2n6/18:1n7)	DG(18:2w6/18:1w7)	618.972	C39H70O5	1-Linoleoyl-2-vaccenoyl-sn-glycerol	YNIJMKWVLKABRN-TWDSNVLRSA-N	DAG(36:3)	InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,37,40H,3-10,12,15,18,20-36H2,1-2H3/b13-11-,16-14-,19-17-/t37-/m0/s1	DG(18:2n6/18:1n7)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])O	DG(18:2/18:1)	DG(36:3)	Diacylglycerol(18:2n6/18:1n7)	Diacylglycerol(18:2/18:1)		chebi:18035		hmdb	HMDB07246;	;pmid	20671299;	;formula	C39H70O5
chebi:63028				alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-O(CH2)2S(CH2)2CONH2		CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OCCSCCC(N)=O	InChI=1S/C25H44N2O17S/c1-9(31)27-14-16(34)21(11(7-29)41-23(14)39-3-5-45-4-2-13(26)32)43-25-20(38)18(36)22(12(8-30)42-25)44-24-19(37)17(35)15(33)10(6-28)40-24/h10-12,14-25,28-30,33-38H,2-8H2,1H3,(H2,26,32)(H,27,31)/t10-,11-,12-,14-,15+,16-,17+,18-,19-,20-,21-,22+,23-,24-,25+/m1/s1	676.68500	C25H44N2O17S	USHBNJSLANNOBK-CKVXODSBSA-N	alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-O(CH2)2S(CH2)2CONH2	3-[(2-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl]oxy}ethyl)sulfanyl]propanamide		chebi:22327	chebi:22160		pmid	2456994;	;formula	C25H44N2O17S
chebi:101601				(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-[(3-methoxyphenyl)methyl]-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		584.731	C33H36N4O4S	GIUILNXHKTVBSA-WHAQVLKXSA-N	InChI=1S/C33H36N4O4S/c1-33(2,3)42(40)37-21-26-19-28(32(39)35-20-22-7-5-10-27(17-22)41-4)36-31(30(26)29(37)13-16-38)25-9-6-8-24(18-25)23-11-14-34-15-12-23/h5-12,14-15,17-19,29,38H,13,16,20-21H2,1-4H3,(H,35,39)/t29-,42-/m0/s1	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=NC=C4)C(=O)NCC5=CC(=CC=C5)OC				lincs	LSM-12964;	;formula	C33H36N4O4S
chebi:99499				LSM-10878		468.586	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OC(C)C)[C@H](C)CO	InChI=1S/C27H36N2O5/c1-18(2)34-27(32)28(5)15-25-19(3)14-29(20(4)16-30)26(31)24-13-9-8-12-23(24)22-11-7-6-10-21(22)17-33-25/h6-13,18-20,25,30H,14-17H2,1-5H3/t19-,20-,25-/m1/s1	C27H36N2O5	JTQSYHMCCHKQKK-UMEGOILYSA-N				lincs	LSM-10878;	;formula	C27H36N2O5
chebi:113107				6-methoxy-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-4-quinolinamine		C19H17F3N2O	346.347	InChI=1S/C19H17F3N2O/c1-12-8-18(16-10-15(25-2)6-7-17(16)24-12)23-11-13-4-3-5-14(9-13)19(20,21)22/h3-10H,11H2,1-2H3,(H,23,24)	CC1=NC2=C(C=C(C=C2)OC)C(=C1)NCC3=CC(=CC=C3)C(F)(F)F	SGDQPSJNELHSAJ-UHFFFAOYSA-N				lincs	LSM-24517;	;formula	C19H17F3N2O
chebi:46896				diacyl lipopeptide		diacylated lipopeptides	diacyl lipopeptide	diacyl lipopeptides	diacylated lipopeptide		chebi:46895		formula	
chebi:28741		chebi:26713	chebi:9178		sodium fluoride		[F-].[Na+]	41.98817	NaF	Na.F	Sodium fluoride	sodium fluoride	InChI=1S/FH.Na/h1H;/q;+1/p-1	PUZPDOWCWNUUKD-UHFFFAOYSA-M	FNa				wikipedia	Sodium_Fluoride;	;cas	7681-49-4;	;kegg	D00943	C08142;	;formula	Na.F	FNa
chebi:21398				L-altraric acid		L-altraric acid	O[C@@H]([C@@H](O)[C@@H](O)C(O)=O)[C@@H](O)C(O)=O	L-talaric acid	210.13880	C6H10O8	InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4-/m1/s1	(2R,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid	DSLZVSRJTYRBFB-GJPGBQJBSA-N		chebi:26847		beilstein	1728118;	;reaxys	1728118;	;formula	C6H10O8
chebi:87475				(R)-2-hydroxybutanoyl-CoA		(R)-2-hydroxybutyryl-CoA	AIYBLGFBHQLGMH-XGVFZYDCSA-N	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@@H](CC)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	C25H42N7O18P3S	853.625	InChI=1S/C25H42N7O18P3S/c1-4-13(33)24(38)54-8-7-27-15(34)5-6-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14-,17-,18-,19+,23-/m1/s1		chebi:61905	chebi:61902		pmid	1597194;	;formula	C25H42N7O18P3S;	;metacyc	CPD-15376
chebi:84646				3-oxoacyl-[acyl-carrier-protein]				chebi:16018		
chebi:40235				9H-purine-2,6-diamine		2-aminoadenine	150.14130	2,6-diaminopurine	MSSXOMSJDRHRMC-UHFFFAOYSA-N	Nc1nc(N)c2nc[nH]c2n1	C5H6N6	9H-purine-2,6-diamine	2,6-DIAMINOPURINE	9H-PURINE-2,6-DIAMINE	InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)				wikipedia	2\,6-Diaminopurine;	;cas	1904-98-9;	;pdbechem	6AP;	;formula	C5H6N6;	;metacyc	CPD0-2060;	;pmid	8832386	413053	676082	26190672;	;reaxys	745238
chebi:82443				Dibenzo[e,l]pyrene		302.36800	C24H14	BMIAHKYKCHRGBA-UHFFFAOYSA-N	c1ccc2c(c1)c1cccc3c4ccccc4c4cccc2c4c13	InChI=1S/C24H14/c1-2-8-16-15(7-1)19-11-5-13-21-17-9-3-4-10-18(17)22-14-6-12-20(16)24(22)23(19)21/h1-14H				cas	192-51-8;	;kegg	C19394;	;formula	C24H14
chebi:99443				N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-4-oxanecarboxamide		COC1=CC=CC=C1S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)C3CCOCC3	BDFFQCHCBQOAPA-AOIWGVFYSA-N	C21H32N2O7S	456.555	InChI=1S/C21H32N2O7S/c1-28-18-4-2-3-5-20(18)31(26,27)23-17-7-6-16(30-19(17)14-24)8-11-22-21(25)15-9-12-29-13-10-15/h2-5,15-17,19,23-24H,6-14H2,1H3,(H,22,25)/t16-,17+,19+/m1/s1				lincs	LSM-10822;	;formula	C21H32N2O7S
chebi:9				(+)-Adlumine		InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-/m0/s1	383.395	(+)-Adlumine	SZDGAZFTAUFFQH-OALUTQOASA-N	C21H21NO6	COc1cc2CCN(C)C([C@H]3OC(=O)c4c3ccc3OCOc43)c2cc1OC				cas	524-46-9;	;kegg	C09324;	;knapsack	C00001792;	;formula	C21H21NO6
chebi:111202				5-(2-furanyl)-N-[1-[(2-methylphenyl)methyl]-3-pyrazolyl]-7-(trifluoromethyl)-3-pyrazolo[1,5-a]pyrimidinecarboxamide		InChI=1S/C23H17F3N6O2/c1-14-5-2-3-6-15(14)13-31-9-8-20(30-31)29-22(33)16-12-27-32-19(23(24,25)26)11-17(28-21(16)32)18-7-4-10-34-18/h2-12H,13H2,1H3,(H,29,30,33)	ICAOWTCIJTUECG-UHFFFAOYSA-N	466.416	C23H17F3N6O2	CC1=CC=CC=C1CN2C=CC(=N2)NC(=O)C3=C4N=C(C=C(N4N=C3)C(F)(F)F)C5=CC=CO5				lincs	LSM-22658;	;formula	C23H17F3N6O2
chebi:127983				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C37H49N3O5	InChI=1S/C37H49N3O5/c1-27-23-40(28(2)26-41)37(43)33-22-32(38-36(42)21-30-14-7-5-8-15-30)18-19-34(33)45-29(3)13-11-12-20-44-35(27)25-39(4)24-31-16-9-6-10-17-31/h5-10,14-19,22,27-29,35,41H,11-13,20-21,23-26H2,1-4H3,(H,38,42)/t27-,28+,29+,35+/m1/s1	XBFLRTYNHZZFRG-RDJYNFKMSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4	615.803		chebi:24995		lincs	LSM-39539;	;formula	C37H49N3O5
chebi:129398				1-[(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone		LGXGWQIJIWVKAO-NRFANRHFSA-N	InChI=1S/C27H31N3O6/c1-28-20-9-18(34-3)5-6-19(20)25-26(28)21(11-31)29(10-17-4-7-22-23(8-17)36-16-35-22)13-27(25)14-30(15-27)24(32)12-33-2/h4-9,21,31H,10-16H2,1-3H3/t21-/m0/s1	C27H31N3O6	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)COC)CC5=CC6=C(C=C5)OCO6)CO	493.553				lincs	LSM-40949;	;formula	C27H31N3O6
chebi:115245				N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		427.560	InChI=1S/C20H33N3O5S/c1-7-29(25,26)21-16-8-9-18-17(10-16)20(24)23(5)12-19(27-6)14(2)11-22(4)15(3)13-28-18/h8-10,14-15,19,21H,7,11-13H2,1-6H3/t14-,15+,19-/m0/s1	UQDKPOMZCZHHDG-KHYOSLBOSA-N	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C)C	C20H33N3O5S		chebi:24995		lincs	LSM-26702;	;formula	C20H33N3O5S
chebi:82145				Phosfolan		C7H14NO3PS2	ILBONRFSLATCRE-UHFFFAOYSA-N	CCOP(=O)(OCC)N=C1SCCS1	255.29500	InChI=1S/C7H14NO3PS2/c1-3-10-12(9,11-4-2)8-7-13-5-6-14-7/h3-6H2,1-2H3				cas	947-02-4;	;kegg	C19011;	;formula	C7H14NO3PS2
chebi:121836				N-(2,5-dimethoxyphenyl)-2-[[5-methyl-2-(2-methylphenyl)-4-oxazolyl]methylsulfonyl]acetamide		PASLVDANCAJCEE-UHFFFAOYSA-N	InChI=1S/C22H24N2O6S/c1-14-7-5-6-8-17(14)22-24-19(15(2)30-22)12-31(26,27)13-21(25)23-18-11-16(28-3)9-10-20(18)29-4/h5-11H,12-13H2,1-4H3,(H,23,25)	C22H24N2O6S	444.503	CC1=CC=CC=C1C2=NC(=C(O2)C)CS(=O)(=O)CC(=O)NC3=C(C=CC(=C3)OC)OC				lincs	LSM-33279;	;formula	C22H24N2O6S
chebi:124753				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		PCVHUBWUVWXETH-ZQLNOWDWSA-N	581.663	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	InChI=1S/C33H35N5O5/c1-21-18-38(22(2)20-39)32(41)27-17-25(35-31(40)24-13-15-34-16-14-24)11-12-29(27)43-30(21)19-37(3)33(42)36-28-10-6-8-23-7-4-5-9-26(23)28/h4-17,21-22,30,39H,18-20H2,1-3H3,(H,35,40)(H,36,42)/t21-,22+,30-/m0/s1	C33H35N5O5				lincs	LSM-36195;	;formula	C33H35N5O5
chebi:39250				isopentadecanoic acid		13-Mtd	ZOCYQVNGROEVLU-UHFFFAOYSA-N	i-C15:0	Isopentadecylic acid	C15H30O2	13-methyl tetradecanoic acid	iso-C15:0	242.39750	i-15:0	13-methyltetradecanoic acid	InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)	iso-C15	15:0 iso	CC(C)CCCCCCCCCCCC(O)=O	13-methylmyristic acid	13-Methyl-tetradecansaeure		chebi:15904	chebi:39417	chebi:62499		pmid	15340492	7432103	13172183;	;cas	2485-71-4;	;reaxys	1773830;	;formula	C15H30O2;	;lipid_maps_instance	LMFA01020009
chebi:17106		chebi:18981	chebi:11246	chebi:603	chebi:19015	chebi:11216	chebi:11245	chebi:654		1-alkyl-sn-glycerol 3-phosphate		C3H8O6PR	1-Alkyl-sn-glycerol 3-phosphate	1-Alkyl-sn-glycero-3-phosphate	O[C@H](CO[*])COP(O)(O)=O	1-alkyl-sn-glycerol 3-phosphates	171.06580	1-O-Alkyl-sn-glycerol 3-phosphate				kegg	C03968;	;formula	C3H8O6PR
chebi:119494				N-[[(2S,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridinecarboxamide		InChI=1S/C21H25BrN4O4/c1-13-10-26(14(2)12-27)20(28)16-8-15(22)9-24-19(16)30-18(13)11-25(3)21(29)17-6-4-5-7-23-17/h4-9,13-14,18,27H,10-12H2,1-3H3/t13-,14+,18+/m0/s1	GYAQMILCNYFRMN-PMUMKWKESA-N	C21H25BrN4O4	477.352	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC=CC=N3)Br)[C@H](C)CO		chebi:25529		lincs	LSM-30941;	;formula	C21H25BrN4O4
chebi:16865		chebi:40483	chebi:20318	chebi:1786	chebi:193777		gamma-aminobutyric acid		GABA	BTCSSZJGUNDROE-UHFFFAOYSA-N	NCCCC(O)=O	C4H9NO2	4-aminobutyric acid	4-Aminobutyric acid	4Abu	piperidinic acid	gamma-aminobutanoic acid	piperidic acid	gamma-amino-n-butyric acid	gamma-Aminobuttersaeure	gamma-Aminobutyric acid	4-Aminobutanoic acid	GAMMA-AMINO-BUTANOIC ACID	103.11980	InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)	4-aminobutanoic acid	gamma-aminobutyric acid	omega-aminobutyric acid		chebi:33707	chebi:25384		wikipedia	Gamma-Aminobutyric_acid;	;pdbechem	ABU;	;kegg	D00058	C00334;	;formula	C4H9NO2;	;lipid_maps_instance	LMFA01100039;	;beilstein	906818;	;metacyc	4-AMINO-BUTYRATE;	;knapsack	C00001337;	;reaxys	906818;	;cas	56-12-2;	;hmdb	HMDB00112;	;gmelin	49775;	;drugbank	DB02530;	;pmid	10630630	22770225	16276116	10930630	21614609
chebi:37495				quinalizarin		quinalizarin	Alizarinbordeaux	1,4,5,6-tetrahydroxyanthraquinone	1,2,5,8-tetrahydroxyanthraquinone	1,2,5,8-tetrahydroxy-9,10-anthraquinone	VBHKTXLEJZIDJF-UHFFFAOYSA-N	1,2,5,8-tetrahydroxyanthracene-9,10-dione	272.20972	1,2,5,8-tetrahydroxyanthra-9,10-quinone	Alizarine Bordeaux B	C14H8O6	InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H	1,2,5,8-tetrahydroxy-9,10-anthracenedione	Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O		chebi:37496		wikipedia	Quinalizarin;	;beilstein	1889617;	;gmelin	47320;	;formula	C14H8O6;	;cas	81-61-8;	;drugbank	DB08660;	;reaxys	1889617;	;pmid	25278378	26728669	25882195	1650428	26558278	26781335
chebi:70264				aglaiabbreviatin C		InChI=1S/C24H40O2/c1-15(25)16-9-13-23(5)17(16)7-8-19-22(4)12-11-20(26)21(2,3)18(22)10-14-24(19,23)6/h16-20,26H,7-14H2,1-6H3/t16-,17-,18+,19-,20-,22+,23-,24-/m1/s1	(3alpha,5alpha)-3-hydroxy-4,4,8,14-tetramethyl-18-norpregnan-20-one	C24H40O2	CC(=O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@@]21C	GRVOAMBHUWXGTO-NICZXZAASA-N	360.57320		chebi:51867	chebi:35681		pmid	21087017;	;formula	C24H40O2;	;reaxys	21155743
chebi:69052				Thiocoraline		C48H56N10O12S6	InChI=1S/C48H56N10O12S6/c1-55-31-23-75-76-24-32(46(68)58(4)34(22-72-6)48(70)74-19-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39)56(2)38(62)18-50-42(64)30(20-73-47(69)33(21-71-5)57(3)45(31)67)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/t29-,30-,31+,32+,33+,34+/m0/s1	CSC[C@H]1N(C)C(=O)[C@H]2CSSC[C@@H](N(C)C(=O)CNC(=O)[C@H](CSC1=O)NC(=O)c1nc3ccccc3cc1O)C(=O)N(C)[C@H](CSC)C(=O)SC[C@H](NC(=O)c1nc3ccccc3cc1O)C(=O)NCC(=O)N2C	1157.40800	UPGGKUQISSWRJJ-XLTUSUNSSA-N	thiocoraline A		chebi:16670		cas	173046-02-1;	;kegg	C15727;	;knapsack	C00016361;	;pmid	21923106;	;formula	C48H56N10O12S6
chebi:102589				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(2-thiazolylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-[4-(phenylmethyl)-1-piperidinyl]ethanone		C1C[C@H]2[C@@H](COC[C@H](CN2CC3=NC=CS3)O)O[C@H]1CC(=O)N4CCC(CC4)CC5=CC=CC=C5	499.667	C27H37N3O4S	InChI=1S/C27H37N3O4S/c31-22-16-30(17-26-28-10-13-35-26)24-7-6-23(34-25(24)19-33-18-22)15-27(32)29-11-8-21(9-12-29)14-20-4-2-1-3-5-20/h1-5,10,13,21-25,31H,6-9,11-12,14-19H2/t22-,23+,24-,25+/m0/s1	XKLJDQDBSRSGED-FQUZAXHOSA-N				lincs	LSM-13936;	;formula	C27H37N3O4S
chebi:31680				hydroxyzine pamoate		1-[(4-chlorophenyl)(phenyl)methyl]-4-[2-(2-hydroxyethoxy)ethyl]piperazinediium 4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylate)	OCCOCC[NH+]1CC[NH+](CC1)C(c1ccccc1)c1ccc(Cl)cc1.Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C([O-])=O)C([O-])=O	InChI=1S/C23H16O6.C21H27ClN2O2/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-9,21,25H,10-17H2	ASDOKGIIKXGMNB-UHFFFAOYSA-N	C44H43ClN2O8	Hydroxyzyne pamoate	Vistaril	763.27360				cas	10246-75-0;	;drugbank	DB00557;	;lincs	LSM-15602;	;kegg	D01096;	;formula	C44H43ClN2O8
chebi:85350				CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol(2-)		5'-O-[({[(2R)-3-(hexadecanoyloxy)-2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy}propoxy]phosphinato}oxy)phosphinato]cytidine	GMBXECXXNMMIAN-BVUIXUOUSA-L	CDP-1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol(2-)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	CDP-DG(18:0/20:4(5Z,8Z,11Z,14Z))	C48H79N3O15P2	1000.10060	CDP-1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycerol(2-)	InChI=1S/C48H81N3O15P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-44(53)64-40(37-61-43(52)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h11,13,17-18,20,22,26,28,35-36,40-41,45-47,54-55H,3-10,12,14-16,19,21,23-25,27,29-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-2/b13-11-,18-17-,22-20-,28-26-/t40-,41-,45-,46-,47-/m1/s1	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-cytidine-5'-diphosphate(2-)		chebi:58332		formula	C48H79N3O15P2
chebi:84935				ethyl (6Z,9Z,12Z)-hexadeca-6,9,12,15-tetraenoate		InChI=1S/C18H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3,6-7,9-10,12-13H,1,4-5,8,11,14-17H2,2H3/b7-6-,10-9-,13-12-	CCOC(=O)CCCC\\C=C/C\\C=C/C\\C=C/CC=C	ethyl (6Z,9Z,12Z)-hexadeca-6,9,12,15-tetraenoate	SLXBQEDLVODPNT-QNEBEIHSSA-N	276.41370	C18H28O2		chebi:13209		reaxys	9858902;	;formula	C18H28O2
chebi:112300				1-(2-methoxy-3-dibenzofuranyl)-3-(3-methylphenyl)thiourea		362.447	InChI=1S/C21H18N2O2S/c1-13-6-5-7-14(10-13)22-21(26)23-17-12-19-16(11-20(17)24-2)15-8-3-4-9-18(15)25-19/h3-12H,1-2H3,(H2,22,23,26)	C21H18N2O2S	YNKWSOWJVFVFSC-UHFFFAOYSA-N	CC1=CC(=CC=C1)NC(=S)NC2=C(C=C3C4=CC=CC=C4OC3=C2)OC				lincs	LSM-23712;	;formula	C21H18N2O2S
chebi:98999				LSM-10378		476.500	InChI=1S/C26H25FN4O4/c27-17-9-7-16(8-10-17)13-29-26(35)24-19(15-32)21-14-30-20(5-3-6-22(30)33)25(24)31(21)23(34)12-18-4-1-2-11-28-18/h1-11,19,21,24-25,32H,12-15H2,(H,29,35)/t19-,21-,24+,25+/m1/s1	C1[C@@H]2[C@H]([C@@H]([C@@H](N2C(=O)CC3=CC=CC=N3)C4=CC=CC(=O)N41)C(=O)NCC5=CC=C(C=C5)F)CO	URFCUUZYVKRCRT-WOLFRULKSA-N	C26H25FN4O4		chebi:46770		lincs	LSM-10378;	;formula	C26H25FN4O4
chebi:61935				alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-)		C48H82N2O27P2(C5H8)n	alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol	alpha-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate	D-Man-alpha-(1->3)-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol		chebi:57570		pmid	15987956	11278778	19929855	15044395	19282279;	;formula	C48H82N2O27P2(C5H8)n
chebi:80617				Isonicotinylglycine		180.16070	C8H8N2O3	HKCLSDCBERVTCT-UHFFFAOYSA-N	Isonicotinuric acid	InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-1-3-9-4-2-6/h1-4H,5H2,(H,10,13)(H,11,12)	OC(=O)CNC(=O)c1ccncc1		chebi:51569		cas	2015-20-5;	;kegg	C16623;	;formula	C8H8N2O3
chebi:32994				uranium(3+)		uranium(III) cation	U(3+)	[U+3]	238.02890	IYMWLFSZGRYBCD-UHFFFAOYSA-N	U	uranium(3+)	InChI=1S/U/q+3	uranium(3+) ion		chebi:33500		gmelin	40124;	;formula	U
chebi:117321				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C21H25N3O6S	InChI=1S/C21H25N3O6S/c1-31(27,28)24-14-2-3-18-16(8-14)17-9-15(29-19(12-25)21(17)30-18)10-20(26)23-11-13-4-6-22-7-5-13/h2-8,15,17,19,21,24-25H,9-12H2,1H3,(H,23,26)/t15-,17-,19+,21+/m0/s1	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=NC=C4	447.507	IMSLJZJFFZYXRC-ICSUOEFDSA-N		chebi:35358		lincs	LSM-28770;	;formula	C21H25N3O6S
chebi:57557				(R)-5-diphosphonatomevalonate(4-)		InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/p-4/t6-/m1/s1	304.08510	SIGQQUBJQXSAMW-ZCFIWIBFSA-J	C6H10O10P2	(3R)-3-hydroxy-3-methyl-5-{[(phosphonatooxy)phosphinato]oxy}pentanoate	C[C@@](O)(CCOP([O-])(=O)OP([O-])([O-])=O)CC([O-])=O	(R)-5-diphosphomevalonate		chebi:35757		formula	C6H10O10P2
chebi:77189				(3R)-hydroxyhexadecanedioyl-CoA		1051.92500	QNUDSTASHBDCFR-BCGNJVCZSA-N	InChI=1S/C37H64N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-25,30-32,36,45,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/t24-,25-,30-,31-,32+,36-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3R)-15-carboxy-3-hydroxypentadecananoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCC(O)=O	C37H64N7O20P3S	(3R)-hydroxyhexadecanedioyl-coenzyme A		chebi:15456		formula	C37H64N7O20P3S
chebi:112421				5-(2-furanylmethyl)-4-(3-methoxyphenyl)-3-(6-oxo-1-cyclohexa-2,4-dienylidene)-2,4-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one		InChI=1S/C23H19N3O4/c1-29-15-7-4-6-14(12-15)22-19-20(17-9-2-3-10-18(17)27)24-25-21(19)23(28)26(22)13-16-8-5-11-30-16/h2-12,22,24-25H,13H2,1H3	XGCALBIAGBQQIN-UHFFFAOYSA-N	C23H19N3O4	COC1=CC=CC(=C1)C2C3=C(C(=O)N2CC4=CC=CO4)NNC3=C5C=CC=CC5=O	401.416		chebi:23763		lincs	LSM-23833;	;formula	C23H19N3O4
chebi:118041				N-[2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]ethyl]-3-(1-piperidinyl)propanamide		C1CCN(CC1)CCC(=O)NCC[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)CC3=CN=CC=C3	InChI=1S/C23H36N4O4/c28-17-21-20(26-23(30)15-18-5-4-10-24-16-18)7-6-19(31-21)8-11-25-22(29)9-14-27-12-2-1-3-13-27/h4-5,10,16,19-21,28H,1-3,6-9,11-15,17H2,(H,25,29)(H,26,30)/t19-,20-,21+/m0/s1	432.557	C23H36N4O4	ZCGNSQNJACZJHF-PCCBWWKXSA-N				lincs	LSM-29490;	;formula	C23H36N4O4
chebi:130968				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide		588.781	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)CC5CCCCC5)[C@@H](C)CO	FGYBIZORLGBRKO-RNDKRWLGSA-N	C35H48N4O4	InChI=1S/C35H48N4O4/c1-24-19-39(25(2)23-40)35(42)18-27-16-29(36-34(41)17-28-21-38(4)31-13-9-8-12-30(28)31)14-15-32(27)43-33(24)22-37(3)20-26-10-6-5-7-11-26/h8-9,12-16,21,24-26,33,40H,5-7,10-11,17-20,22-23H2,1-4H3,(H,36,41)/t24-,25+,33-/m1/s1				lincs	LSM-42516;	;formula	C35H48N4O4
chebi:92100				4-chloro-N-[(1R,2R)-2-(4-morpholinyl)cyclohexyl]benzenesulfonamide		InChI=1S/C16H23ClN2O3S/c17-13-5-7-14(8-6-13)23(20,21)18-15-3-1-2-4-16(15)19-9-11-22-12-10-19/h5-8,15-16,18H,1-4,9-12H2/t15-,16-/m1/s1	358.885	C1CC[C@H]([C@@H](C1)NS(=O)(=O)C2=CC=C(C=C2)Cl)N3CCOCC3	AYQCZQKMGKDZPS-HZPDHXFCSA-N	C16H23ClN2O3S		chebi:35358		lincs	LSM-2099;	;formula	C16H23ClN2O3S
chebi:58986				(4-hydroxy-3-nitrophenyl)acetyl azide		InChI=1S/C8H6N4O4/c9-11-10-8(14)4-5-1-2-7(13)6(3-5)12(15)16/h1-3,13H,4H2	NP-azide	222.15760	Oc1ccc(CC(=O)N=[N+]=[N-])cc1[N+]([O-])=O	C8H6N4O4	LCUOYPYFNHPVSH-UHFFFAOYSA-N	(4-hydroxy-3-nitrophenyl)acetyl azide		chebi:86421		pmid	6183362;	;formula	C8H6N4O4
chebi:108540				N-[(2-methoxyphenyl)methyl]-1-(8-quinolinylsulfonyl)-4-piperidinecarboxamide		C23H25N3O4S	InChI=1S/C23H25N3O4S/c1-30-20-9-3-2-6-19(20)16-25-23(27)18-11-14-26(15-12-18)31(28,29)21-10-4-7-17-8-5-13-24-22(17)21/h2-10,13,18H,11-12,14-16H2,1H3,(H,25,27)	COC1=CC=CC=C1CNC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC4=C3N=CC=C4	PPOUFWVZSOTONG-UHFFFAOYSA-N	439.529				lincs	LSM-19914;	;formula	C23H25N3O4S
chebi:58326				N(omega),N(omega)-dimethyl-L-argininium(1+)		N(omega),N(omega)-dimethyl-L-argininium	(2S)-2-azaniumyl-5-{[(dimethylamino)(iminio)methyl]amino}pentanoate	C8H19N4O2	N(omega),N(omega)-dimethyl-L-argininium cation	203.26210	InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/p+1/t6-/m0/s1	N(omega),N(omega)-dimethyl-L-arginine	YDGMGEXADBMOMJ-LURJTMIESA-O	CN(C)C(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O		chebi:133775		formula	C8H19N4O2
chebi:122402				2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[(2-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3OC	439.505	WADXMENNSPGANR-DCZASFAJSA-N	InChI=1S/C24H29N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-13,16,18,20,22,28H,14-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18+,20+,22-/m1/s1	C24H29N3O5				lincs	LSM-33845;	;formula	C24H29N3O5
chebi:75951				protopanaxatriol		CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C	476.73150	SHCBCKBYTHZQGZ-CJPZEJHVSA-N	InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m0/s1	dammar-24-ene-3beta,6alpha,12beta,20-tetrol	protopanaxatriol	C30H52O4	(3beta,6alpha,12beta)-dammar-24-ene-3,6,12,20-tetrol		chebi:36836		wikipedia	Protopanaxatriol;	;formula	C30H52O4;	;cas	34080-08-5;	;patent	US2011034403;	;pmid	22875608	23376775	23022533	22736593	23391424	23194536	23626474	24136471	23596560;	;metacyc	CPD-15447;	;reaxys	5771276
chebi:64254				1,4-dihydroxy-6-naphthoate		HVZYIHBMRFYBRI-UHFFFAOYSA-M	C11H7O4	1,4-dihydroxy-6-naphthoate(1-)	5,8-dihydroxy-2-naphthoate	1,4-dihydroxy-6-naphthoate	5,8-dihydroxy-2-naphthoate(1-)	Oc1ccc(O)c2cc(ccc12)C([O-])=O	InChI=1S/C11H8O4/c12-9-3-4-10(13)8-5-6(11(14)15)1-2-7(8)9/h1-5,12-13H,(H,14,15)/p-1	203.17090		chebi:35757		kegg	C17018;	;metacyc	CPD-11420;	;formula	C11H7O4
chebi:121830				9-chloro-3-[(1-ethyl-2-pyrrolidinyl)methyl]-5H-pyrimido[5,4-b]indol-4-one		330.813	CCN1CCCC1CN2C=NC3=C(C2=O)NC4=C3C(=CC=C4)Cl	C17H19ClN4O	HSUZCJBKRXUKKI-UHFFFAOYSA-N	InChI=1S/C17H19ClN4O/c1-2-21-8-4-5-11(21)9-22-10-19-15-14-12(18)6-3-7-13(14)20-16(15)17(22)23/h3,6-7,10-11,20H,2,4-5,8-9H2,1H3				lincs	LSM-33273;	;formula	C17H19ClN4O
chebi:82710				S-alkyl-L-cysteine zwitterion		120.15000	C3H6NO2SR	[NH3+][C@@H](CS[*])C([O-])=O	an S-alkyl-L-cysteine		chebi:58717		formula	C3H6NO2SR
chebi:97934				2-[(1R,3S,4aR,9aS)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCCC5	C29H37N3O5	InChI=1S/C29H37N3O5/c1-18(19-8-4-2-5-9-19)30-27(34)16-22-15-24-23-14-21(32-29(35)31-20-10-6-3-7-11-20)12-13-25(23)37-28(24)26(17-33)36-22/h2,4-5,8-9,12-14,18,20,22,24,26,28,33H,3,6-7,10-11,15-17H2,1H3,(H,30,34)(H2,31,32,35)/t18-,22-,24+,26+,28-/m0/s1	CGDALBMFLMENHX-FUICHHCXSA-N	507.622				lincs	LSM-9313;	;formula	C29H37N3O5
chebi:111272				N-[3-[2-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide		KAOAXFYRSNWRTB-UHFFFAOYSA-N	493.599	C21H20FN3O4S3	InChI=1S/C21H20FN3O4S3/c1-2-31(26,27)24-17-6-3-5-15(13-17)19-14-20(21-7-4-12-30-21)25(23-19)32(28,29)18-10-8-16(22)9-11-18/h3-13,20,24H,2,14H2,1H3	CCS(=O)(=O)NC1=CC=CC(=C1)C2=NN(C(C2)C3=CC=CS3)S(=O)(=O)C4=CC=C(C=C4)F		chebi:35358		lincs	LSM-22728;	;formula	C21H20FN3O4S3
chebi:44079		chebi:44077	chebi:21838		N(4)-methyl-L-asparagine		Asn(Me)	(S)-2-amino-N(4)-methylbutanediamic acid	CNC(=O)C[C@H](N)C(O)=O	N(gamma)-methylasparagine	146.14450	N-methyl-L-asparagine	N(4)-methylasparagine	CFRMVEKWKKDNAH-VKHMYHEASA-N	L-Asn-NH-CH3	L-Asn(Me)	C5H10N2O3	Asn-NH-CH3	N(gamma)-methyl-L-asparagine	InChI=1S/C5H10N2O3/c1-7-4(8)2-3(6)5(9)10/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1	L-Asn-NHMe	Asn-NHMe	beta-aspartyl methylamide	beta-Aspartyl methylamide		chebi:21753		cas	7175-34-0;	;pdbechem	MEN;	;pmid	2447072;	;formula	C5H10N2O3;	;reaxys	2413498
chebi:18368		chebi:24260	chebi:12971	chebi:5422		D-glucosyl-N-acylsphingosine		N-acyl-D-glucosylsphingosine	Glucocerebroside	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	488.63460	Glucosylceramide	D-Glucosyl-N-acylsphingosine	C25H46NO8R		chebi:36500		kegg	C01190	G10238;	;pmid	12649340	20919653	19443184	10970788	10951276;	;formula	C25H46NO8R;	;metacyc	Glucosyl-Cermaides
chebi:90485				1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phosphoethanolamine		P(OC[C@@H](CO/C=C\\CCCCCCCCCCCCCCCC)OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(=O)(OCCN)O	phosphatidylethanolamine (P-18:0/22:5(4Z,7Z,10Z,13Z,16Z))	778.095	PE P-18:0/22:5	InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,32,34,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-22-,28-26-,34-32-,40-37-/t44-/m1/s1	C45H80NO7P	(17Z,21R)-27-amino-24-hydroxy-24-oxo-19,23,25-trioxa-24lambda(5)-phosphaheptacos-17-en-21-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate	PE(P-18:0/22:5(4Z,7Z,10Z,13Z,16Z))	HHQFKPJXVYWLLJ-ABYSKWQHSA-N		chebi:17476		hmdb	HMDB11392;	;formula	C45H80NO7P
chebi:65586				caseamemebrol A		(2R,5R,6R,8S,9S,10R,18S,19R)-18,19-diacetoxy-18,19-epoxy-6-hydroxy-2-(2-methylbutanoyloxy)cleroda-3,12,14-triene	(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-bis(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl 2-methylbutanoate	C29H42O8	518.63900	[H][C@]12C[C@@H](OC(=O)C(C)CC)C=C3[C@@H](O[C@H](OC(C)=O)[C@]13[C@H](O)C[C@H](C)[C@]2(C)C\\C=C(/C)C=C)OC(C)=O	FGGPIWICAGRSLN-WZBIUJGPSA-N	InChI=1S/C29H42O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,11,14,17-18,21,23-24,26-27,32H,1,10,12-13,15H2,2-8H3/b16-11+/t17?,18-,21-,23+,24+,26+,27-,28-,29-/m0/s1		chebi:35681	chebi:47622	chebi:37407		pmid	14709876;	;formula	C29H42O8
chebi:69172				trigoheterin D, (rel)-		InChI=1S/C33H44O11/c1-16(2)32-26(41-22(35)14-13-20-11-9-8-10-12-20)18(4)33-21-15-17(3)25(40-19(5)34)31(21,39)28(37)29(6,38)24(36)23(33)27(32)42-30(7,43-32)44-33/h8-12,17-18,21,23-28,36-39H,1,13-15H2,2-7H3/t17-,18+,21+,23-,24-,25-,26-,27+,28+,29+,30?,31+,32-,33-/m0/s1	QQXREVRDDYMTOR-BMFITTSNSA-N	616.69590	C33H44O11	[H][C@]12OC3(C)O[C@]1([C@@H](OC(=O)CCc1ccccc1)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(O)[C@H](O)[C@](C)(O)[C@@H](O)[C@@]21[H])C(C)=C				pmid	22122667;	;formula	C33H44O11
chebi:119392				LSM-30841		C30H34N2O5	FCGPHHIJUXAVKG-TYPXCFOJSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC4=CC=CC=C4)[C@H](C)CO	502.602	InChI=1S/C30H34N2O5/c1-21-17-32(22(2)19-33)29(34)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-36-28(21)18-31(3)30(35)37-24-12-5-4-6-13-24/h4-16,21-22,28,33H,17-20H2,1-3H3/t21-,22+,28-/m0/s1		chebi:35618		lincs	LSM-30841;	;formula	C30H34N2O5
chebi:65130				(6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA		(6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-6,9,12,15,18,21-hexaenoyl-coenzyme A	1-(3-hydroxy-6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl)-CoA	CoA(24:6(6Z,9Z,12Z,15Z,18Z,21Z)(3OH))	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-6,9,12,15,18,21-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}	C45H70N7O18P3S	1-3-hydroxy-THA-CoA	JJCGUWRDULVWQG-MOYVEXGTSA-N	(6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-coenzyme A	InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t33?,34-,38-,39-,40+,44-/m1/s1	(6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-6,9,12,15,18,21-hexaenoyl-CoA	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1122.06000		chebi:61910	chebi:20060	chebi:51006		kegg	C16375;	;formula	C45H70N7O18P3S;	;lipid_maps_instance	LMFA07050067
chebi:109873				1-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		C24H37N3O5S	UDSHYHUEGCAODY-SVMVAKDDSA-N	479.635	CCCNC(=O)N(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CCCC3)[C@H](C)CO)C	InChI=1S/C24H37N3O5S/c1-5-12-25-24(29)26(4)15-22-17(2)14-27(18(3)16-28)33(30,31)23-11-10-20(13-21(23)32-22)19-8-6-7-9-19/h8,10-11,13,17-18,22,28H,5-7,9,12,14-16H2,1-4H3,(H,25,29)/t17-,18+,22-/m0/s1		chebi:35618		lincs	LSM-21301;	;formula	C24H37N3O5S
chebi:64211		chebi:84608		8-bromo-3',5'-cyclic AMP		8-Bromoadenosine 3',5'-monophosphate	8-Bromo cyclic adenosine monophosphate	C10H11BrN5O6P	Nc1ncnc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Br)nc12	8-Bromoadenosine 3',5'-cyclic monophosphate	Cyclic 8-bromoadenosine 3',5'-monophosphate	DVKQVRZMKBDMDH-UUOKFMHZSA-N	8-Bromo-cyclic AMP	8-Bromoadenosine cyclic 3',5'-phosphate	InChI=1S/C10H11BrN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5-,6-,9-/m1/s1	8-Bromo-cyclic 3',5'-AMP	408.10200	8-Br-cAMP	8-bromo-cyclic AMP	8-bromoadenosine 3',5'-(hydrogen phosphate)	BCAMP		chebi:19834		cas	23583-48-4;	;wikipedia	8-Bromoadenosine_3'\,5'-cyclic_monophosphate;	;pmid	8107042	2560108	17140607	24605759	1367038	6327153	8841091	1320750	1982459	6196214	8699249	16134057	2744214	2478258	3032362	6367831	8095554	2581952	2413029	6128338	10708595	3094467	9042334	8394699	15121638	1849229	8730238;	;formula	C10H11BrN5O6P;	;reaxys	591930
chebi:133101				5alpha-androstane-3alpha,17beta-diol disulfate		C19H32O8S2	JHFAETDERBWUOO-KHOSGYARSA-N	C1[C@@]2([C@@]([C@@]3([C@](C[C@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS(O)(=O)=O)C)[H])[H]	(3alpha,5alpha,17beta)-androstane-3,17-diyl bis(hydrogen sulfate)	5alpha-androstane-3alpha,17beta-diyl bis(hydrogen sulfate)	InChI=1S/C19H32O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h12-17H,3-11H2,1-2H3,(H,20,21,22)(H,23,24,25)/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1	452.585		chebi:131647		formula	C19H32O8S2
chebi:111730				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		C28H31Cl2N5O4	KGMOSJADCSKDLW-YYULODDRSA-N	572.484	InChI=1S/C28H31Cl2N5O4/c1-17-13-35(18(2)16-36)28(38)20-5-4-6-23(33-27(37)24-12-31-9-10-32-24)26(20)39-25(17)15-34(3)14-19-7-8-21(29)22(30)11-19/h4-12,17-18,25,36H,13-16H2,1-3H3,(H,33,37)/t17-,18+,25+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO		chebi:37622		lincs	LSM-23144;	;formula	C28H31Cl2N5O4
chebi:132412				Cys-Ala thioether		C(C(*)=O)(N*)CSC(C)C(C(*)=O)N*	186.046	C7H10N2O2S				pmid	21760885;	;formula	C7H10N2O2S
chebi:128365				(6S,7S,8R)-4-[(2-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C28H23FN2O3	454.493	JVSILEAOSOYGNI-OBDYRVMHSA-N	InChI=1S/C28H23FN2O3/c29-23-9-5-4-8-22(23)28(34)30-16-24-27(25(18-32)31(24)26(33)17-30)21-14-12-20(13-15-21)11-10-19-6-2-1-3-7-19/h1-9,12-15,24-25,27,32H,16-18H2/t24-,25+,27+/m1/s1	C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5				lincs	LSM-39920;	;formula	C28H23FN2O3
chebi:38752				benzenetriamine		triaminobenzene	C6H9N3	benzenetriamine				formula	C6H9N3
chebi:94976				(5'R,10S,11R,12S,14S,15R,16R,18R,19S,20R,26R,29S)-4-ethyl-11,12,15,19-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',10,12,14,16,18,20,26,29-nonamethylspiro[24,28-dioxabicyclo[23.3.1]nonacosa-5,7,21-triene-27,2'-oxane]-13,17,23-trione		MNULEGDCPYONBU-YOKYSHDFSA-N	791.064	C45H74O11	CCC1CCC2[C@@H](C([C@H](C3(O2)CC[C@H](C(O3)C[C@H](C)O)C)C)OC(=O)C=C[C@H]([C@@H]([C@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@@]([C@@H]([C@H](CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C	InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/t25-,26-,27+,28+,29+,30-,31+,32+,33-,34?,35?,36?,38+,40-,41?,42-,44+,45?/m1/s1		chebi:25106		lincs	LSM-6197;	;formula	C45H74O11
chebi:101787				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3-oxanyl]-3-pyridinecarboxamide		397.468	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3	C22H27N3O4	YSDDRAAKFDNITG-OBZTUIKSSA-N	InChI=1S/C22H27N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-8,11,13,15,18-20,26H,9-10,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18+,19+,20-/m0/s1				lincs	LSM-13149;	;formula	C22H27N3O4
chebi:133225				4-acetylphenyl sulfate		C=1C(=CC=C(C1)OS([O-])(=O)=O)C(=O)C	p-acetylphenyl sulfate	p-acetylphenol sulfate	4-acetylphenol sulfate	C8H7O5S	HOFGLAYWQRGTKC-UHFFFAOYSA-M	215.205	InChI=1S/C8H8O5S/c1-6(9)7-2-4-8(5-3-7)13-14(10,11)12/h2-5H,1H3,(H,10,11,12)/p-1		chebi:58958		formula	C8H7O5S
chebi:94494				[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate		QRJOQYLXZPQQMX-KPDVRHJKSA-N	CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@@H]3[C@@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C	InChI=1S/C23H34O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h14-18,21,25H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,21-,22-,23-/m0/s1	C23H34O5	390.514				lincs	LSM-5265;	;formula	C23H34O5
chebi:30665				carbonylbis(eta(5)-cyclopentadienyl)molybdenum		[Mo(CO)Cp2]	[O]#C[Mo]123456789C%10C1C2C3C4%10.C51C6C7C8C91	carbonylbis(eta(5)-cyclopentadienyl)molybdenum	InChI=1S/2C5H5.CO.Mo/c2*1-2-4-5-3-1;1-2;/h2*1-5H;;	ZLYDGJNFFWZAIS-UHFFFAOYSA-N	[Mo(eta(5)-C5H5)2(CO)]	254.13650	C11H10MoO				gmelin	51025;	;molbase	938;	;formula	C11H10MoO
chebi:77083				O-suberoylcarnitine(1-)		C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCCC([O-])=O	InChI=1S/C15H27NO6/c1-16(2,3)11-12(10-14(19)20)22-15(21)9-7-5-4-6-8-13(17)18/h12H,4-11H2,1-3H3,(H-,17,18,19,20)/p-1	O-octanedioylcarnitine(1-)	YVWVEIPYMGBQPE-UHFFFAOYSA-M	C15H26NO6	8-{[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy}-8-oxooctanoate	O-octanedioylcarnitine	316.37060	O-DC8:0carnitine(1-)		chebi:133293	chebi:35695		formula	C15H26NO6
chebi:115867				N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C21H33N3O6S/c1-7-20(25)24-11-14(2)19(29-5)12-23(4)21(26)17-9-8-16(22-31(6,27)28)10-18(17)30-13-15(24)3/h8-10,14-15,19,22H,7,11-13H2,1-6H3/t14-,15-,19-/m0/s1	CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C	NCNZCRGMWPPFEB-DOXZYTNZSA-N	C21H33N3O6S	455.570		chebi:24995		lincs	LSM-27324;	;formula	C21H33N3O6S
chebi:81344				Norcapillene		ACPMYIIORVILBG-UHFFFAOYSA-N	InChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,1H3	CC#CC#Cc1ccccc1	140.18120	C11H8				kegg	C17796;	;formula	C11H8
chebi:28072		chebi:42888	chebi:5567	chebi:39948	chebi:24447		guanosine 3'-monophosphate		Guo-3'-P	3'-Guanylic acid	363.22060	GUANOSINE-3'-MONOPHOSPHATE	3'-guanylic acid	C10H14N5O8P	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O	Gp	Guanosine 3'-phosphate	InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1	ZDPUTNZENXVHJC-UUOKFMHZSA-N	3'-GMP		chebi:37120	chebi:37020		cas	117-68-0;	;pdbechem	3GP;	;kegg	C06193;	;formula	C10H14N5O8P;	;gmelin	909702;	;beilstein	59480;	;drugbank	DB03315
chebi:16624		chebi:13134	chebi:13133	chebi:6262		Leu-tRNA(Leu)		C21H32N6O11PR(C5H8O6PR)n	L-Leucyl-tRNA	L-Leucyl-tRNA(Leu)	Leu-tRNA(Leu)		chebi:2651		kegg	C02047;	;formula	C21H32N6O11PR(C5H8O6PR)n
chebi:90292				beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		C51H89N2O27R	1162.252	beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	[C@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O)CO)O[C@@H]2[C@H]([C@H](O[C@@H]3[C@H]([C@H](O[C@@H]4[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]4O)O)CO)O[C@@H]([C@@H]3O)CO)O)O[C@H](CO)[C@H]2O[C@@H]5O[C@H]([C@H]([C@H]([C@@H]5O)O)O)C)NC(C)=O	beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine	beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		chebi:90811	chebi:23073		pmid	7721776;	;formula	C51H89N2O27R
chebi:88345				12(S)-HEPE		12S-HEPE	C20H30O3	InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1	(5Z,8Z,10E,12S,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoic acid	318.451	MCRJLMXYVFDXLS-UOLHMMFFSA-N	C(\\CC)=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)O	12S-hydroxy-5Z,8Z,10E,14Z,17Z-eicosapentaenoic acid		chebi:72645		formula	C20H30O3;	;lipid_maps_instance	LMFA03070008;	;cas	116180-17-7;	;patent	US4810424;	;pmid	26115647	23956430	24814225	2116491	24505438;	;reaxys	4454773
chebi:87837				ketocytochalasin		ketocytochalasin	C28H33NO3	InChI=1S/C28H33NO3/c1-17-9-8-12-22-15-19(3)20(4)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)26(17)31/h5-8,10-15,17-18,20,22-23,25H,9,16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,18-,20+,22-,23-,25-,28+/m0/s1	431.568	MZRDRLOYHFZNCS-IZVHRENNSA-N	C=1[C@H]2[C@@]3(C(N[C@H]([C@@]3([C@@H](C1C)C)[H])CC4=CC=CC=C4)=O)C(=O)C=C[C@@H](C(=O)[C@H](CC=C2)C)C	(3S,3aR,4S,6aS,7E,10S,12S,13E,15aS)-3-benzyl-4,5,10,12-tetramethyl-3,3a,4,6a,9,10-hexahydro-1H-cycloundeca[d]isoindole-1,11,15(2H,12H)-trione		chebi:74222	chebi:3992	chebi:51689		pmid	24838010	25626143;	;formula	C28H33NO3;	;reaxys	27722608
chebi:67282				7-benzoylnimbocinol		C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@@]3(C)C1=CC(=O)[C@H]2c1ccoc1	InChI=1S/C33H36O5/c1-30(2)24-18-27(38-29(36)20-9-7-6-8-10-20)33(5)23(31(24,3)15-12-26(30)35)11-14-32(4)25(33)17-22(34)28(32)21-13-16-37-19-21/h6-10,12-13,15-17,19,23-24,27-28H,11,14,18H2,1-5H3/t23-,24+,27-,28-,31-,32-,33-/m1/s1	C33H36O5	512.63590	BNCQITGVZDTXDN-RCNGYQEYSA-N	(5alpha,7alpha,13alpha,17alpha)-17-(furan-3-yl)-4,4,8-trimethyl-3,16-dioxoandrosta-1,14-dien-7-yl benzoate	7-desacetyl-7-benzoylazadiradione		chebi:36054	chebi:36130		pmid	21381696;	;formula	C33H36O5;	;reaxys	6549952
chebi:120273				4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]benzamide		425.457	C1C[C@@H]([C@@H](O[C@H]1CCN2C=C(N=N2)C3=CC=CC=N3)CO)NC(=O)C4=CC=C(C=C4)F	JEWVOUSHTDFCPR-LMNJBCLMSA-N	C22H24FN5O3	InChI=1S/C22H24FN5O3/c23-16-6-4-15(5-7-16)22(30)25-19-9-8-17(31-21(19)14-29)10-12-28-13-20(26-27-28)18-3-1-2-11-24-18/h1-7,11,13,17,19,21,29H,8-10,12,14H2,(H,25,30)/t17-,19+,21+/m1/s1				lincs	LSM-31716;	;formula	C22H24FN5O3
chebi:121173				N-[1-[4-(1-imidazolyl)phenyl]ethylideneamino]-2-(4-methoxyphenoxy)acetamide		CC(=NNC(=O)COC1=CC=C(C=C1)OC)C2=CC=C(C=C2)N3C=CN=C3	C20H20N4O3	ZPNIUPQYJKSRBU-UHFFFAOYSA-N	364.399	InChI=1S/C20H20N4O3/c1-15(16-3-5-17(6-4-16)24-12-11-21-14-24)22-23-20(25)13-27-19-9-7-18(26-2)8-10-19/h3-12,14H,13H2,1-2H3,(H,23,25)				lincs	LSM-32616;	;formula	C20H20N4O3
chebi:94132				2-[(3-oxo-3-phenylprop-1-enyl)thio]-6-thiophen-2-yl-4-(trifluoromethyl)-3-pyridinecarbonitrile		C1=CC=C(C=C1)C(=O)C=CSC2=C(C(=CC(=N2)C3=CC=CS3)C(F)(F)F)C#N	InChI=1S/C20H11F3N2OS2/c21-20(22,23)15-11-16(18-7-4-9-27-18)25-19(14(15)12-24)28-10-8-17(26)13-5-2-1-3-6-13/h1-11H	C20H11F3N2OS2	416.442	JJHNYZCQOJJCBH-UHFFFAOYSA-N				lincs	LSM-4744;	;formula	C20H11F3N2OS2
chebi:64517				phosphatidylcholine 34:1		C42H82NO8P	phosphatidylcholine(34:1)	GPCho(34:1)	PC 34:1	PC(34:1)	760.07610	[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O		chebi:57643		pmid	19347970;	;formula	C42H82NO8P
chebi:96276				3-cyclopentyl-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3CCCC3)[C@@H](C)CO	InChI=1S/C22H38N6O4/c1-16-12-27(17(2)14-29)21(30)9-6-10-28-19(11-23-25-28)15-32-20(16)13-26(3)22(31)24-18-7-4-5-8-18/h11,16-18,20,29H,4-10,12-15H2,1-3H3,(H,24,31)/t16-,17+,20-/m1/s1	C22H38N6O4	450.576	JDDXXTSIDDFAIE-FUHIMQAGSA-N		chebi:24995		lincs	LSM-7655;	;formula	C22H38N6O4
chebi:84092				4-(beta-D-glucopyranuronosyloxy)retinoic acid		492.55860	4-(beta-D-glucopyranuronosyloxy)retinoic acid	C\\C(\\C=C\\C1=C(C)C(CCC1(C)C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=C/C=C/C(/C)=C/C(O)=O	InChI=1S/C26H36O9/c1-14(7-6-8-15(2)13-19(27)28)9-10-17-16(3)18(11-12-26(17,4)5)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-10,13,18,20-23,25,29-31H,11-12H2,1-5H3,(H,27,28)(H,32,33)/b8-6+,10-9+,14-7+,15-13+/t18?,20-,21-,22+,23-,25+/m0/s1	LVCMXFSJTNPFHH-YUJSZCEWSA-N	C26H36O9		chebi:84090		pmid	10702251;	;formula	C26H36O9
chebi:105221				N-cycloheptyl-2-[[2-(1,3-dioxo-2-isoindolyl)-1-oxoethyl]amino]benzamide		InChI=1S/C24H25N3O4/c28-21(15-27-23(30)17-11-5-6-12-18(17)24(27)31)26-20-14-8-7-13-19(20)22(29)25-16-9-3-1-2-4-10-16/h5-8,11-14,16H,1-4,9-10,15H2,(H,25,29)(H,26,28)	C24H25N3O4	419.474	C1CCCC(CC1)NC(=O)C2=CC=CC=C2NC(=O)CN3C(=O)C4=CC=CC=C4C3=O	DGJLQBLHBYYACA-UHFFFAOYSA-N		chebi:48470		lincs	LSM-16584;	;formula	C24H25N3O4
chebi:96954				3-(3-fluorophenyl)-1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		InChI=1S/C23H33FN6O4/c1-16-11-30(17(2)14-31)22(32)8-5-9-29-12-20(26-27-29)15-34-21(16)13-28(3)23(33)25-19-7-4-6-18(24)10-19/h4,6-7,10,12,16-17,21,31H,5,8-9,11,13-15H2,1-3H3,(H,25,33)/t16-,17-,21-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)F)N=N2)[C@@H](C)CO	C23H33FN6O4	476.545	VTXUSJLMEZRIOV-FIKGOQFSSA-N		chebi:24995		lincs	LSM-8333;	;formula	C23H33FN6O4
chebi:120878				4-bromo-N-(cinnamylideneamino)benzenesulfonamide		C15H13BrN2O2S	365.246	C1=CC=C(C=C1)C=CC=NNS(=O)(=O)C2=CC=C(C=C2)Br	InChI=1S/C15H13BrN2O2S/c16-14-8-10-15(11-9-14)21(19,20)18-17-12-4-7-13-5-2-1-3-6-13/h1-12,18H	PHCSNSQVABGBHK-UHFFFAOYSA-N		chebi:35358		lincs	LSM-32321;	;formula	C15H13BrN2O2S
chebi:68598				clathsterol disulfonic acid		[H][C@@]12CCC3C[C@H](OS(O)(=O)=O)[C@H](C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@H](C)C(OC(=O)CCC)C(OC(=O)CCC)C(CC)C(C)C)[C@@H](O)[C@H](OC(C)=O)[C@@]21[H])OS(O)(=O)=O	(2beta,3alpha,15alpha,16beta,24xi)-15-(acetyloxy)-16-hydroxy-2,3-bis(sulfooxy)stigmastane-22,23-diyl dibutanoate	InChI=1S/C39H66O15S2/c1-10-13-30(41)51-35(36(25(12-3)21(4)5)52-31(42)14-11-2)22(6)32-34(43)37(50-23(7)40)33-26-16-15-24-19-28(53-55(44,45)46)29(54-56(47,48)49)20-39(24,9)27(26)17-18-38(32,33)8/h21-22,24-29,32-37,43H,10-20H2,1-9H3,(H,44,45,46)(H,47,48,49)/t22-,24?,25?,26+,27-,28-,29-,32-,33+,34+,35?,36?,37+,38+,39-/m0/s1	QZCHAQYTIIGVHJ-HXIPBOOUSA-N	839.06200	C39H66O15S2		chebi:47622	chebi:16158	chebi:50477		formula	C39H66O15S2
chebi:110255				N-[(1S,3S,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-methoxyacetamide		C26H30N2O6	InChI=1S/C26H30N2O6/c1-32-15-24(30)27-18-6-7-22-20(10-18)21-11-19(33-23(14-29)26(21)34-22)12-25(31)28-9-8-16-4-2-3-5-17(16)13-28/h2-7,10,19,21,23,26,29H,8-9,11-15H2,1H3,(H,27,30)/t19-,21+,23-,26-/m0/s1	466.527	HQMAMEQBJJAPDJ-OXPRRSNCSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)N4CCC5=CC=CC=C5C4				lincs	LSM-21704;	;formula	C26H30N2O6
chebi:28058		chebi:5232	chebi:21172		alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer		alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer	NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer	NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta1-1'Cer	NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta1-1Cer	(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)3 (Cer)1	trisialoganglioside GT1b	(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	GT1b	1889.87210	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO	C78H130N5O47R	NeuAc(alpha2-3)Gal(beta1-3)GalNAc(beta1-4)[NeuAc(alpha2-8)NeuAc(alpha2-3)]Gal(beta1-4)Glc(beta1-1)Cer	Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer	Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)LacCer	Ganglioside GT1b		chebi:36543		kegg	G00116	C06140;	;pmid	24841627	25748038	16341241	26050638	1371229	7693874	7654064	20100930	19726417	7553668	21167756	25867522;	;formula	C78H130N5O47R;	;lipid_maps_instance	LMSP0601AT00
chebi:74939				1-arachidoyl-sn-glycero-3-phosphate		PA(20:0/0:0)	InChI=1S/C23H47O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h22,24H,2-21H2,1H3,(H2,26,27,28)/t22-/m1/s1	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O	LPA(20:0/0:0)	1-eicosanoyl-sn-glycero-3-phosphate	NWCZIQDBEQKZSD-JOCHJYFZSA-N	(2R)-2-hydroxy-3-(phosphonooxy)propyl icosanoate	1-icosanoyl-sn-glycero-3-phosphate	C23H47O7P	1-eicosanoyl-glycero-3-phosphate	466.58880		chebi:16975		formula	C23H47O7P;	;lipid_maps_instance	LMGP10050018
chebi:84240				1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)		PIP2[3',4'](8:0/8:0)	CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC	(2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propane-1,2-diyl dioctanoate	InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20-,21-,22+,23+,24+,25+/m1/s1	746.56640	XLNCEHRXXWQMPK-AWGZLWLLSA-N	C25H49O19P3		chebi:16152	chebi:87657		reaxys	25649097;	;formula	C25H49O19P3
chebi:24356				glycerone phosphates				chebi:24358		formula	
chebi:65652				colpol		444.11500	NHRGNEKFTRCLID-IHWYPQMZSA-N	COc1cc(C\\C=C/Cc2cc(O)c(Br)c(O)c2)c(O)cc1Br	C17H16Br2O4	2-bromo-5-[(2Z)-4-(4-bromo-2-hydroxy-5-methoxyphenyl)but-2-en-1-yl]benzene-1,3-diol	InChI=1S/C17H16Br2O4/c1-23-16-8-11(13(20)9-12(16)18)5-3-2-4-10-6-14(21)17(19)15(22)7-10/h2-3,6-9,20-22H,4-5H2,1H3/b3-2-		chebi:35618		chemspider	10214132;	;formula	C17H16Br2O4
chebi:36496				(-)-isomenthone		(2S-cis)-5-methyl-2-(1-methylethyl)cyclohexanone	(2S,5S)-5-methyl-2-(propan-2-yl)cyclohexanone	(1S,4S)-(-)-p-menthan-3-one	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1	(-)-isomenthone	154.24932	CC(C)[C@@H]1CC[C@H](C)CC1=O	C10H18O	l-Isomenthone	NFLGAXVYCFJBMK-IUCAKERBSA-N	(1S,4S)-p-menthan-3-one	(2S,5S)-2-isopropyl-5-methylcyclohexanone		chebi:36493		beilstein	2205779	5245022;	;cas	18309-28-9;	;kegg	C17125;	;gmelin	506095;	;formula	C10H18O
chebi:87643				victoria blue 4R		520.10700	4-([4-(dimethylamino)phenyl]{4-[methyl(phenyl)amino]naphthalen-1-yl}methylidene)-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride	victoria blue	C.I. 42563	(4-((4-(Dimethylamino)phenyl)(4-toluidino-1-naphthyl)methylene)cyclohexa-2,5-dien-1-ylidene)dimethylammonium chloride	[Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(N(C)c2ccccc2)c2ccccc12	C.I. Basic Blue 8	Victoria Basic Blue F4R	InChI=1S/C34H34N3.ClH/c1-35(2)27-19-15-25(16-20-27)34(26-17-21-28(22-18-26)36(3)4)32-23-24-33(31-14-10-9-13-30(31)32)37(5)29-11-7-6-8-12-29;/h6-24H,1-5H3;1H/q+1;/p-1	AODQPPLFAXTBJS-UHFFFAOYSA-M	C34H34ClN3	Victoria Blue F 4R	basic blue 8				cas	2185-87-7;	;pmid	25723905	16558772;	;formula	C34H34ClN3;	;reaxys	8962441
chebi:47025				UDP-4-amino-4-deoxy-beta-L-arabinopyranose		N[C@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O	UDP-4-amino-4-deoxy-beta-L-arabinopyranose	uridine 5'-[3-(4-amino-4-deoxy-beta-L-arabinopyranosyl) dihydrogen diphosphate]	535.29116	C14H23N3O15P2	UDP-beta-L-Ara4N	InChI=1S/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1	GWBAKYBSWHQNMQ-IAZOVDBXSA-N	UDP-4-amino-4-deoxy-L-arabinose		chebi:35262		kegg	C16153;	;formula	C14H23N3O15P2
chebi:127391				(5S,8S)-8-methyl-5-(2-methylpropyl)-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		InChI=1S/C14H24N4O2/c1-10(2)6-12-8-20-9-18-13(7-15-17-18)5-4-11(3)14(19)16-12/h7,10-12H,4-6,8-9H2,1-3H3,(H,16,19)/t11-,12-/m0/s1	C14H24N4O2	VOLROSYWCQLQCQ-RYUDHWBXSA-N	280.367	C[C@H]1CCC2=CN=NN2COC[C@@H](NC1=O)CC(C)C				lincs	LSM-38949;	;formula	C14H24N4O2
chebi:82491				3-Methylfluoranthene		InChI=1S/C17H12/c1-11-9-10-16-14-6-3-2-5-13(14)15-8-4-7-12(11)17(15)16/h2-10H,1H3	XHJKUHDKEFRGSK-UHFFFAOYSA-N	C17H12	216.27720	Cc1ccc2-c3ccccc3-c3cccc1c23				cas	1706-01-0;	;kegg	C19455;	;formula	C17H12
chebi:53333				poly[methyl(3,3,3-trifluoropropyl)siloxane] macromolecule		poly(methyl(3,3,3-trifluoropropyl)-siloxane)	poly(3,3,3-trifluoropropyl methyl siloxane)	poly{[methyl(3,3,3-trifluoropropyl)silanediyl]oxy}	poly(methyl(3,3,3-trifluoropropyl)siloxane)	poly[methyl(3,3,3-trifluoropropyl)siloxane]	PMTFPS	(C4H7F3OSi)n		chebi:48140		formula	(C4H7F3OSi)n
chebi:130534				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		InChI=1S/C30H42N4O4/c1-21-17-34(22(2)20-35)29(36)16-25-15-26(32-30(37)24-11-13-31-14-12-24)9-10-27(25)38-28(21)19-33(3)18-23-7-5-4-6-8-23/h9-15,21-23,28,35H,4-8,16-20H2,1-3H3,(H,32,37)/t21-,22+,28+/m1/s1	522.680	C30H42N4O4	AZNYJAZMHSMGDJ-WENCSYSZSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO		chebi:25529		lincs	LSM-42083;	;formula	C30H42N4O4
chebi:131008				LSM-42556		C24H31N3O2	OBKJPIVUKOQMKX-VABKMULXSA-N	InChI=1S/C24H31N3O2/c1-4-7-18-9-11-19(12-10-18)23-21(26-22(23)16-28)15-27(14-17(2)3)24(29)20-8-5-6-13-25-20/h4-13,17,21-23,26,28H,14-16H2,1-3H3/t21-,22-,23-/m0/s1	CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N[C@H]2CO)CN(CC(C)C)C(=O)C3=CC=CC=N3	393.523				lincs	LSM-42556;	;formula	C24H31N3O2
chebi:75994				2'-palmitoylcardiolipin(2-)		1'-[1,2-diacyl-sn-glycero-3-phospho],3'-[1-acyl,2-hexadecanoyl-sn-glycero-3-phospho]-glycerol	CCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C28H47O17P2R3	hexadecanoylcardiolipin(2-)	2'-hexadecanoylcardiolipin(2-)		chebi:62237		formula	C28H47O17P2R3
chebi:72860				1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate(2-)		CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	InChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35H,3-10,12,14-16,19-34H2,1-2H3,(H2,40,41,42)/p-2/b13-11-,18-17-/t35-/m1/s1	C37H67O8P	1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphate(2-)	2-linoleoyl-1-palmitoyl-sn-glycero-3-phosphate(2-)	YQMUIZXKIKXZHD-UMKNCJEQSA-L	1-16:0-2-18:2-phosphatidate	670.89680	(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(hexadecanoyloxy)propyl phosphate	PA(16:0/18:2(9Z,12Z))	1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate		chebi:58608		metacyc	CPD-8265;	;formula	C37H67O8P
chebi:28289		chebi:13484	chebi:13464	chebi:22130		UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysine		C34H55N7O24P2	1007.78080	InChI=1S/C34H55N7O24P2/c1-14(28(50)38-17(7-8-22(45)46)30(52)39-18(32(53)54)6-4-5-10-35)36-29(51)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,51)(H,37,43)(H,38,50)(H,39,52)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/t14-,15+,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33?/m0/s1	RLNOPSGEZLGFAH-QCUJSUFMSA-N	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O		chebi:35257		kegg	C04700;	;formula	C34H55N7O24P2
chebi:98790				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-[3-(4-morpholinyl)propyl]-6-oxo-1-propyl-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		495.615	InChI=1S/C27H37N5O4/c1-2-11-31-24-21(17-32-23(24)5-4-20(27(32)35)19-6-9-28-10-7-19)22(18-33)25(31)26(34)29-8-3-12-30-13-15-36-16-14-30/h4-7,9-10,21-22,24-25,33H,2-3,8,11-18H2,1H3,(H,29,34)/t21-,22-,24+,25-/m0/s1	DECXYAQNRLUUJQ-HFOXQMJASA-N	CCCN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=NC=C4)[C@@H]([C@H]1C(=O)NCCCN5CCOCC5)CO	C27H37N5O4				lincs	LSM-10169;	;formula	C27H37N5O4
chebi:36715				5beta-androstane-3beta,17beta-diol		C19H32O2	5beta-androstane-3beta,17beta-diol	(3beta,5beta,17beta)-androstane-3,17-diol	292.45618	CBMYJHIOYJEBSB-VXZRPZIYSA-N	[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2	InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18+,19+/m1/s1		chebi:27727	chebi:36836		beilstein	2559486;	;cas	6038-31-9;	;formula	C19H32O2
chebi:130947				(6R,7R,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		447.527	COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCC5	IPPKAUYPGZFFKS-JBRSBNLGSA-N	C26H29N3O4	InChI=1S/C26H29N3O4/c1-33-21-12-10-20(11-13-21)27-26(32)28-14-22-25(23(16-30)29(22)24(31)15-28)19-8-6-18(7-9-19)17-4-2-3-5-17/h4,6-13,22-23,25,30H,2-3,5,14-16H2,1H3,(H,27,32)/t22-,23+,25+/m0/s1				lincs	LSM-42495;	;formula	C26H29N3O4
chebi:80409				3-Chloro-2-hydroxymuconic semialdehyde		OC(=O)C(\\O)=C(Cl)/C=C\\C=O	InChI=1S/C6H5ClO4/c7-4(2-1-3-8)5(9)6(10)11/h1-3,9H,(H,10,11)/b2-1-,5-4-	176.55500	C6H5ClO4	JLQFJRRWDWBGRV-OIFXTYEKSA-N		chebi:59554		kegg	C16266;	;formula	C6H5ClO4
chebi:102515				N-[(2S,3R,6S)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		328.405	InChI=1S/C16H28N2O5/c1-18(2)15(20)9-12-3-4-13(14(10-19)23-12)17-16(21)11-5-7-22-8-6-11/h11-14,19H,3-10H2,1-2H3,(H,17,21)/t12-,13+,14+/m0/s1	C16H28N2O5	WYRQMVCVXSYSKJ-BFHYXJOUSA-N	CN(C)C(=O)C[C@@H]1CC[C@H]([C@H](O1)CO)NC(=O)C2CCOCC2				lincs	LSM-13864;	;formula	C16H28N2O5
chebi:104697				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	FHYFYPZRCDKSKV-CDNUTCOBSA-N	608.813	C35H52N4O5	InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27-,33+/m1/s1		chebi:24995		lincs	LSM-16060;	;formula	C35H52N4O5
chebi:83616				L-(S)-valifenalate		COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1	DBXFMOWZRXXBRN-RDJZCZTQSA-N	398.88100	methyl (3S)-3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)-L-valyl]amino}propanoate	InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)/t15-,17-/m0/s1	C19H27ClN2O5		chebi:83613		formula	C19H27ClN2O5
chebi:66406				motualevic acid F		421.16700	C16H23Br2NO2	OC(=O)[C@@H]1N=C1\\C=C\\CCCCCCCCCC=C(Br)Br	InChI=1S/C16H23Br2NO2/c17-14(18)12-10-8-6-4-2-1-3-5-7-9-11-13-15(19-13)16(20)21/h9,11-12,15H,1-8,10H2,(H,20,21)/b11-9+/t15-/m1/s1	(2R)-3-[(1E)-13,13-dibromotrideca-1,12-dien-1-yl]-2H-azirene-2-carboxylic acid	XWKHPPWOUIGVPT-SLZMIMFISA-N		chebi:25384		reaxys	19364082;	;formula	C16H23Br2NO2;	;pmid	19191563
chebi:105497				3,5,5-trimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one		QESSEGSTHNDARV-UHFFFAOYSA-N	CC1(CC2=CC=CC=C2C3=C1C(=O)N(C(=S)N3)C)C	InChI=1S/C15H16N2OS/c1-15(2)8-9-6-4-5-7-10(9)12-11(15)13(18)17(3)14(19)16-12/h4-7H,8H2,1-3H3,(H,16,19)	272.367	C15H16N2OS				lincs	LSM-16860;	;formula	C15H16N2OS
chebi:123291				N-[4-[(tert-butylamino)-oxomethyl]phenyl]-2,3-dihydro-1,4-benzodioxin-3-carboxamide		C20H22N2O4	InChI=1S/C20H22N2O4/c1-20(2,3)22-18(23)13-8-10-14(11-9-13)21-19(24)17-12-25-15-6-4-5-7-16(15)26-17/h4-11,17H,12H2,1-3H3,(H,21,24)(H,22,23)	354.400	CC(C)(C)NC(=O)C1=CC=C(C=C1)NC(=O)C2COC3=CC=CC=C3O2	PTFVLKUZOCJAQV-UHFFFAOYSA-N		chebi:48470		lincs	LSM-34733;	;formula	C20H22N2O4
chebi:3602				chloraminophenamide		4-Amino-6-chloro-1,3-benzenedisulfonamide	IHJCXVZDYSXXFT-UHFFFAOYSA-N	Chloraminophenamide	InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)	285.731	C6H8ClN3O4S2	Nc1cc(Cl)c(cc1S(N)(=O)=O)S(N)(=O)=O		chebi:35358		cas	121-30-2;	;pdbechem	I7B;	;kegg	C07460;	;formula	C6H8ClN3O4S2
chebi:79846				N-Butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine		JWEGHNQHVNZGHA-UHFFFAOYSA-N	C9H13N5	InChI=1S/C9H13N5/c1-2-3-4-10-8-7-5-13-14-9(7)12-6-11-8/h5-6H,2-4H2,1H3,(H2,10,11,12,13,14)	CCCCNc1ncnc2[nH]ncc12	NSC4928	191.23300				kegg	C15344;	;formula	C9H13N5
chebi:116407				5-ethyl-3-[(N-methylanilino)methylidene]-2-thiophenone		InChI=1S/C14H15NOS/c1-3-13-9-11(14(16)17-13)10-15(2)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3	245.342	CCC1=CC(=CN(C)C2=CC=CC=C2)C(=O)S1	C14H15NOS	SXHJFACKRQUEPO-UHFFFAOYSA-N				lincs	LSM-27861;	;formula	C14H15NOS
chebi:106157				N-[[(4R,5R)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide		C25H32N4O5S	KDJJTCSMQRMMRL-PNCHPQGNSA-N	InChI=1S/C25H32N4O5S/c1-17-14-29(18(2)16-30)35(32,33)24-9-8-20(19-6-4-5-7-19)12-22(24)34-23(17)15-28(3)25(31)21-13-26-10-11-27-21/h6,8-13,17-18,23,30H,4-5,7,14-16H2,1-3H3/t17-,18-,23+/m1/s1	500.612	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@H](C)CO		chebi:37622		lincs	LSM-17518;	;formula	C25H32N4O5S
chebi:61326				1-ethyl-3-methylimidazolium		CCn1cc[n+](C)c1	[emim]	NJMWOUFKYKNWDW-UHFFFAOYSA-N	InChI=1S/C6H11N2/c1-3-8-5-4-7(2)6-8/h4-6H,3H2,1-2H3/q+1	[C2mim]	111.16490	C6H11N2	1-Methyl-3-ethylimidazolium	1-ethyl-3-methyl-1H-imidazol-3-ium		chebi:61321		formula	C6H11N2
chebi:123610				N-[(3,4-dichlorophenyl)methyl]-2-[(2R,5S,6R)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetamide		485.362	PLXQZJRBLQQGKU-JLSDUUJJSA-N	InChI=1S/C21H26Cl2N4O5/c1-11-20(12(2)32-27-11)26-21(30)25-17-6-4-14(31-18(17)10-28)8-19(29)24-9-13-3-5-15(22)16(23)7-13/h3,5,7,14,17-18,28H,4,6,8-10H2,1-2H3,(H,24,29)(H2,25,26,30)/t14-,17+,18+/m1/s1	C21H26Cl2N4O5	CC1=C(C(=NO1)C)NC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl				lincs	LSM-35052;	;formula	C21H26Cl2N4O5
chebi:126219				[(1S)-2-[(3,5-dimethoxyphenyl)methyl]-1'-(3-fluorophenyl)sulfonyl-7-methoxy-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)S(=O)(=O)C5=CC=CC(=C5)F)CC6=CC(=CC(=C6)OC)OC)CO	InChI=1S/C30H32FN3O6S/c1-38-21-7-8-25-26(13-21)32-29-27(15-35)33(14-19-9-22(39-2)12-23(10-19)40-3)16-30(28(25)29)17-34(18-30)41(36,37)24-6-4-5-20(31)11-24/h4-13,27,32,35H,14-18H2,1-3H3/t27-/m1/s1	C30H32FN3O6S	PJTCBMBXODRCAF-HHHXNRCGSA-N	581.657				lincs	LSM-37786;	;formula	C30H32FN3O6S
chebi:72582				Man-1-2-Ins-1-P-Cer(t18:0)(1-)		CCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC([*])=O	C29H54NO17P	719.70936	mannosylinositol phosphorylphytoceramide				formula	C29H54NO17P
chebi:105561				N-(2-adamantyl)-4-(4-ethylsulfonyl-1-piperazinyl)-3-nitrobenzamide		SODWQJIRWLTZRX-UHFFFAOYSA-N	InChI=1S/C23H32N4O5S/c1-2-33(31,32)26-7-5-25(6-8-26)20-4-3-17(14-21(20)27(29)30)23(28)24-22-18-10-15-9-16(12-18)13-19(22)11-15/h3-4,14-16,18-19,22H,2,5-13H2,1H3,(H,24,28)	C23H32N4O5S	CCS(=O)(=O)N1CCN(CC1)C2=C(C=C(C=C2)C(=O)NC3C4CC5CC3CC(C4)C5)[N+](=O)[O-]	476.591				lincs	LSM-16924;	;formula	C23H32N4O5S
chebi:9105				Senaetnine		InChI=1S/C20H23NO7/c1-5-13-8-11(2)20(4,28-12(3)22)19(25)26-10-14-6-7-21-16(23)9-15(17(14)21)27-18(13)24/h5-7,11,15H,8-10H2,1-4H3/b13-5-/t11-,15+,20-/m1/s1	389.400	C20H23NO7	C\\C=C1\\C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)OCc2ccn3C(=O)C[C@H](OC1=O)c23	Senaetnine	NTGIQQBAUYBEBF-ZCXFZNNUSA-N				cas	64191-69-1;	;kegg	C10386;	;knapsack	C00002114;	;formula	C20H23NO7
chebi:80581				Morphine-6-glucuronide		InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15-,16-,17+,19-,20-,22+,23-/m0/s1	CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)ccc5O	GNJCUHZOSOYIEC-GAROZEBRSA-N	461.46180	C23H27NO9				cas	20290-10-2;	;kegg	C16578;	;formula	C23H27NO9
chebi:81188				Zizybeoside II		C25H38O16	BEDWWZCYHCGAKV-NERULQDISA-N	594.55960	InChI=1S/C25H38O16/c26-6-11-14(29)17(32)19(34)23(37-11)40-21-16(31)13(8-28)39-25(36-9-10-4-2-1-3-5-10)22(21)41-24-20(35)18(33)15(30)12(7-27)38-24/h1-5,11-35H,6-9H2/t11-,12+,13-,14-,15+,16-,17+,18-,19-,20+,21+,22-,23+,24+,25-/m1/s1	OC[C@@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O				kegg	C17565;	;formula	C25H38O16
chebi:64568				lysophosphatidylcholine 20:4		lysophosphatidylcholine(20:4)	C28H50NO7P	LPC(20:4)	543.332520	LPC 20:4	eicosapentaenoyl-sn-glycero-3-phosphocholine	PC 20:4_0.0	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	LysoPC(20:4)		chebi:60479		pmid	19347970	23078175;	;formula	C28H50NO7P
chebi:49054				N-carbamoyl-L-valine		JDXMIYHOSFNZKO-BYPYZUCNSA-N	160.17116	(2S)-2-(carbamoylamino)-3-methylbutanoic acid	CC(C)[C@H](NC(N)=O)C(O)=O	InChI=1S/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/t4-/m0/s1	C6H12N2O3	N-carbamoyl-L-valine	(2S)-2-[(aminocarbonyl)amino]-3-methylbutanoic acid		chebi:49053		beilstein	4968963;	;formula	C6H12N2O3
chebi:59151				3-thiocyanatomethyl-5,5-dimethylbutyrolactone		(5,5-dimethyl-2-oxooxolan-3-yl)methyl thiocyanate	5,5-dimethyl-3-(thiocyanatomethyl)dihydro-2(3H)-furanone	CC1(C)CC(CSC#N)C(=O)O1	185.24300	(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl thiocyanate	C8H11NO2S	InChI=1S/C8H11NO2S/c1-8(2)3-6(4-12-5-9)7(10)11-8/h6H,3-4H2,1-2H3	BRZWOCZJEJQMDT-UHFFFAOYSA-N		chebi:22950		pmid	8075361	8075360;	;formula	C8H11NO2S
chebi:75800				(2'->5')-dinucleotide		(2'->5')-dinucleotides	2'-5' dinucleotides	2'-5' dinucleotide		chebi:47885		
chebi:21563				N-acetyl-L-tyrosine		C([C@H](CC1=CC=C(C=C1)O)NC(C)=O)(=O)O	CAHKINHBCWCHCF-JTQLQIEISA-N	InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1	C11H13NO4	N-acetyl-L-tyrosine	N-Acetyltyrosine	223.226	(2S)-2-(acetylamino)-3-(4-hydroxyphenyl)propanoic acid	N-Acetyl-4-hydroxyphenylalanine		chebi:90090	chebi:68561		pdbechem	3NF;	;hmdb	HMDB00866;	;formula	C11H13NO4;	;cas	537-55-3;	;pmid	11440179	21365350	21210840	1445836	23000314	15777090	11020336	6803462	22770225	21793504	3931451;	;reaxys	2697172
chebi:88331				dafadine D		C22H20F3N3O3	C1(=NOC(=C1)COC=2C=CC=C(C2)C(F)(F)F)C(=O)N3CCC(CC3)C4=CC=NC=C4	WUHRBNYQSDVHPG-UHFFFAOYSA-N	[4-(pyridin-4-yl)piperidin-1-yl](5-{[3-(trifluoromethyl)phenoxy]methyl}-1,2-oxazol-3-yl)methanone	InChI=1S/C22H20F3N3O3/c23-22(24,25)17-2-1-3-18(12-17)30-14-19-13-20(27-31-19)21(29)28-10-6-16(7-11-28)15-4-8-26-9-5-15/h1-5,8-9,12-13,16H,6-7,10-11,14H2	431.409		chebi:35618		pmid	22057127;	;formula	C22H20F3N3O3;	;reaxys	25668403
chebi:31978				Perazine dimalonate		Perazine dimalonate	C20H25N3S.2C3H4O4				cas	14777-25-4;	;kegg	D01860;	;formula	C20H25N3S.2C3H4O4
chebi:58297				glutathione disulfide(2-)		[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)C(=O)NCC([O-])=O)C([O-])=O	(2S,2'S)-5,5'-[disulfanediylbis({(2R)-3-[(carboxylatomethyl)amino]-3-oxopropane-1,2-diyl}imino)]bis(2-azaniumyl-5-oxopentanoate)	InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1	610.61500	glutathione disulfide dianion	YPZRWBKMTBYPTK-BJDJZHNGSA-L	glutathione disulfide	C20H30N6O12S2				reaxys	16716416;	;formula	C20H30N6O12S2
chebi:89866				PC(o-18:2(9Z,12Z)/18:2(9Z,12Z))		PC(36:4)	PC(18:2/18:2)	Lecithin	XCCONPVPHCCYNF-KPFPPAHTSA-N	trimethyl(2-{[(2R)-3-[(9Z,12Z)-octadeca-9,12-dien-1-yloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium	PC(18:2n6/18:2n6)	1-Linoleyl 2-linoleoyl-sn-glycer-3-phosphocholine	Phosphatidylcholine(36:4)	GPCho(18:2w6/18:2w6)	PC(O-36:4)	PC(18:2w6/18:2w6)	GPCho(18:2n6/18:2n6)	PC ae C36:4	InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,43H,6-13,18-19,24-42H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t43-/m1/s1	GPCho(18:2/18:2)	768.100	Phosphatidylcholine(18:2n6/18:2n6)	Phosphatidylcholine(18:2/18:2)	GPCho(36:4)	Phosphatidylcholine(18:2w6/18:2w6)	C44H82NO7P	O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])CCCCCCCC/C=C\\C/C=C\\CCCCC		chebi:36313		hmdb	HMDB13435;	;pmid	24023812;	;formula	C44H82NO7P
chebi:61222				benzylpenicilloic acid		C16H20N2O5S	InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t11-,12-,13+/m0/s1	352.40500	HCYWNSXLUZRKJX-RWMBFGLXSA-N	4-carboxy-5,5-dimethyl-alpha-((phenylacetyl)amino)-2-thiazolidineacetic acid	[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(O)=O	(2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid	D-benzylpenicilloic acid		chebi:7968		pdbechem	PNK;	;kegg	C16672;	;formula	C16H20N2O5S;	;cas	13057-98-2;	;pmid	13761469	3999008;	;reaxys	95553
chebi:95851				1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)[C@@H](C)CO	InChI=1S/C26H40N8O5/c1-19-15-33(20(2)17-35)25(36)5-4-8-34-22(14-28-30-34)18-39-23(19)16-31(3)26(37)29-21-6-7-27-24(13-21)32-9-11-38-12-10-32/h6-7,13-14,19-20,23,35H,4-5,8-12,15-18H2,1-3H3,(H,27,29,37)/t19-,20+,23+/m1/s1	544.647	RIHXBZGHHXCGPP-QTEQDKRBSA-N	C26H40N8O5		chebi:24995		lincs	LSM-7230;	;formula	C26H40N8O5
chebi:18081		chebi:1509	chebi:20027	chebi:11798		3-hexaprenyl-4,5-dihydroxybenzoic acid		562.82226	VEPICJBQCOUQPI-IRVXXIIISA-N	InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/b28-15+,29-17+,30-19+,31-21+,32-23+	3-hexaprenyl-4,5-dihydroxybenzoic acid	3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4,5-dihydroxybenzoic acid	3-Hexaprenyl-4,5-dihydroxybenzoate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C(O)=O	C37H54O4		chebi:23778		kegg	C05200;	;formula	C37H54O4
chebi:119926				2-(benzenesulfonyl)-3-[2-(4-methyl-1-piperazinyl)-4-oxo-3-pyrido[1,2-a]pyrimidinyl]-2-propenenitrile		CFFGQTVSSJLVLZ-UHFFFAOYSA-N	CN1CCN(CC1)C2=C(C(=O)N3C=CC=CC3=N2)C=C(C#N)S(=O)(=O)C4=CC=CC=C4	435.501	InChI=1S/C22H21N5O3S/c1-25-11-13-26(14-12-25)21-19(22(28)27-10-6-5-9-20(27)24-21)15-18(16-23)31(29,30)17-7-3-2-4-8-17/h2-10,15H,11-14H2,1H3	C22H21N5O3S				lincs	LSM-31369;	;formula	C22H21N5O3S
chebi:36435		chebi:10942	chebi:18621		(9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate		CCC\\C=C/[C@H](OO)\\C=C\\C=C/CCCCCCCC([O-])=O	(9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate	C18H29O4	309.42046	(9Z,11E,14Z)-(13S)-Hydroperoxyoctadeca-(9,11,14)-trienoate	InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/p-1/b9-7-,14-11-,15-12+/t17-/m0/s1	UKAYSZOBJMGOTG-NVZNDERGSA-M		chebi:35757		formula	C18H29O4
chebi:2195				6-Hydroxykynurenic acid		4,6-Dihydroxyquinaldic acid	6-Hydroxykynurenic acid	C10H7NO4	205.16690				cas	3778-29-8;	;kegg	C05663	C08480;	;knapsack	C00001540;	;formula	C10H7NO4
chebi:89144				PI(20:1(11Z)/18:2(9Z,12Z))		PI(20:1/18:2)	InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,39,42-47,50-54H,3-11,13,15-16,20,22-38H2,1-2H3,(H,55,56)/b14-12-,19-17-,21-18-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	1-(11-Eicosenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	SRBHCRWAHUOXQL-WNWAWKNRSA-N	PI(20:1w9/18:2w6)	PIno(20:1/18:2)	1-Eicosenoyl-2-linoleoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(38:3)	PIno(20:1n9/18:2n6)	PIno(20:1w9/18:2w6)	Phosphatidylinositol(20:1n9/18:2n6)	[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(38:3)	Phosphatidylinositol(20:1/18:2)	C47H85O13P	Phosphatidylinositol(20:1w9/18:2w6)	PI(20:1n9/18:2n6)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	PI(38:3)	889.146		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09872;	;metacyc	Phosphatidylinositols;	;formula	C47H85O13P;	;pmid	20671299
chebi:114493				LSM-25954		CC1=C(C=NN1C2=CC=CC=C2)C(=O)C3C(N(C(=O)C3=O)CCN(C)C)C4=C(C(=CC=C4)OC)OC	AHYRKIWIZBGYHX-UHFFFAOYSA-N	490.552	C27H30N4O5	InChI=1S/C27H30N4O5/c1-17-20(16-28-31(17)18-10-7-6-8-11-18)24(32)22-23(19-12-9-13-21(35-4)26(19)36-5)30(15-14-29(2)3)27(34)25(22)33/h6-13,16,22-23H,14-15H2,1-5H3				lincs	LSM-25954;	;formula	C27H30N4O5
chebi:72203				phosphatidylserine O-38:6(1-)		793.0414	PS O-38:6	phosphatidylserine(O-38:6)	PS(O-38:6)	C44H75NO9P	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C44H75NO9P
chebi:37502				xanthopurpurin		240.21092	1,3-dihydroxy-9,10-anthracenedione	1,3-dihydroxyanthraquinone	xanthopurpurin	Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1	WPWWKBNOXTZDQJ-UHFFFAOYSA-N	Purpuroxanthin	purpuroxanthine	1,3-dihydroxy-9,10-anthraquinone	C14H8O4	1,3-dihydroxyanthracene-9,10-dione	InChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H		chebi:37484		cas	518-83-2;	;beilstein	1979394;	;formula	C14H8O4
chebi:17318		chebi:12429	chebi:7086		N-(3,4-dichlorophenyl)malonamate		247.05428	[O-]C(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1	3-[(3,4-dichlorophenyl)amino]-3-oxopropanoate	C9H6Cl2NO3	InChI=1S/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/p-1	JEFJREKVJYACNK-UHFFFAOYSA-M	N-(3,4-Dichlorophenyl)-malonamate		chebi:35757		kegg	C04205;	;formula	C9H6Cl2NO3
chebi:58059				oxidized Cypridina luciferin(1+)		CC[C@H](C)C(=O)Nc1ncc(nc1CCCNC(N)=[NH2+])-c1c[nH]c2ccccc12	oxidized Cypridina luciferin(1+)	oxidized Cypridina luciferin	oxidised Cypridina luciferin cation	394.49330	PSYJEEMZZIZTSR-ZDUSSCGKSA-O	amino({3-[6-(1H-indol-3-yl)-3-{[(2S)-2-methylbutanoyl]amino}pyrazin-2-yl]propyl}amino)methaniminium	InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/p+1/t13-/m0/s1	C21H28N7O	oxidized Cypridina luciferin cation		chebi:60251		formula	C21H28N7O
chebi:118931				N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]ethyl]-4-oxanecarboxamide		371.472	C18H33N3O5	CC(C)NC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CCNC(=O)C2CCOCC2	InChI=1S/C18H33N3O5/c1-12(2)20-18(24)21-15-4-3-14(26-16(15)11-22)5-8-19-17(23)13-6-9-25-10-7-13/h12-16,22H,3-11H2,1-2H3,(H,19,23)(H2,20,21,24)/t14-,15+,16-/m0/s1	DMROSRCUXVWXJU-XHSDSOJGSA-N				lincs	LSM-30380;	;formula	C18H33N3O5
chebi:29473				2-hydroxy-4-isopropenylcyclohexane-1-carbonyl-CoA		2-hydroxy-4-isopropenylcyclohexane-1-carbonyl-coenzyme A	2-Hydroxy-4-isopropenylcyclohexane-1-carboxyl-CoA	2-hydroxy-4-isopropenylcyclohexane-1-carboxyl-coenzyme A	MHSFKYBKMYLOCI-IFBDJYIYSA-N	C31H50N7O18P3S	933.75236	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[2-hydroxy-4-(prop-1-en-2-yl)cyclohexane-1-carbonyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CC(=C)C1CCC(C(O)C1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C31H50N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-20,23-25,29,39,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,18?,19?,20-,23-,24-,25+,29-/m1/s1		chebi:20060		kegg	C11934;	;formula	C31H50N7O18P3S
chebi:40297				5-[4-(dimethylamino)phenyl]-6-[(6-morpholin-4-ylpyridin-3-yl)ethynyl]pyrimidin-4-amine		[H]N([H])c1nc([H])nc(C#Cc2c([H])nc(c([H])c2[H])N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])c1-c1c([H])c([H])c(c([H])c1[H])N(C([H])([H])[H])C([H])([H])[H]	400.47650	AINVOEOJEKKMKB-UHFFFAOYSA-N	5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)ETHYNYL]PYRIMIDIN-4-AMINE	C23H24N6O	InChI=1S/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27)	5-[4-(dimethylamino)phenyl]-6-[(6-morpholin-4-ylpyridin-3-yl)ethynyl]pyrimidin-4-amine		chebi:73474		pdbechem	89I;	;formula	C23H24N6O
chebi:33037				tetrabromochromate(2-)		tetrabromidochromate(2-)	Br[Cr--](Br)(Br)Br	tetrabromidochromate(II)	tetrabromochromate(II)	Br4Cr	[CrBr4](2-)	371.61210	AEIGIWSJOXLYMQ-UHFFFAOYSA-J	InChI=1S/4BrH.Cr/h4*1H;/q;;;;+2/p-4				gmelin	1005974;	;molbase	824;	;formula	Br4Cr
chebi:88713				PC(22:2(13Z,16Z)/14:0)		PC aa C36:2	PC(22:2n6/14:0)	GPCho(22:2w6/14:0)	Phosphatidylcholine(22:2w6/14:0)	PC(22:2w6/14:0)	(2-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h14,16,19-20,42H,6-13,15,17-18,21-41H2,1-5H3/b16-14-,20-19-/t42-/m1/s1	Lecithin	GPCho(22:2n6/14:0)	786.115	PC(36:2)	GPCho(22:2/14:0)	PC(22:2/14:0)	Phosphatidylcholine(36:2)	Phosphatidylcholine(22:2/14:0)	C([C@@](COC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	POKOLAWNECNRHW-JHHJWKSXSA-N	GPCho(36:2)	C44H84NO8P	1-Docosadienoyl-2-myristoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(22:2n6/14:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08590;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H84NO8P;	;pmid	24023812
chebi:94811				4-amino-6-(1,2,2-trichloroethenyl)benzene-1,3-disulfonamide		QOVTVIYTBRHADL-UHFFFAOYSA-N	C8H8Cl3N3O4S2	C1=C(C(=CC(=C1N)S(=O)(=O)N)S(=O)(=O)N)C(=C(Cl)Cl)Cl	InChI=1S/C8H8Cl3N3O4S2/c9-7(8(10)11)3-1-4(12)6(20(14,17)18)2-5(3)19(13,15)16/h1-2H,12H2,(H2,13,15,16)(H2,14,17,18)	380.658		chebi:35358		lincs	LSM-6008;	;formula	C8H8Cl3N3O4S2
chebi:118026				N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]ethyl]-2-(4-morpholinyl)acetamide		488.501	InChI=1S/C22H31F3N4O5/c23-22(24,25)15-1-3-16(4-2-15)27-21(32)28-18-6-5-17(34-19(18)14-30)7-8-26-20(31)13-29-9-11-33-12-10-29/h1-4,17-19,30H,5-14H2,(H,26,31)(H2,27,28,32)/t17-,18+,19-/m0/s1	LVBUYUBXUUEMDY-OTWHNJEPSA-N	C22H31F3N4O5	C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F		chebi:22475		lincs	LSM-29475;	;formula	C22H31F3N4O5
chebi:6133				Khellin		COc1c2ccoc2c(OC)c2oc(C)cc(=O)c12	260.243	C14H12O5	4,9-dimethoxy-7-methyl-furo[3,2-g]chromen-5-one	HSMPDPBYAYSOBC-UHFFFAOYSA-N	4,9-dimethoxy-7-methyl-5-furo[3,2-g][1]benzopyranone	4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one	InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3	Khellin				cas	82-02-0;	;lincs	LSM-5863;	;kegg	C09010;	;knapsack	C00002431;	;formula	C14H12O5
chebi:103913				2-(6-chloro-4-phenyl-2-quinazolinyl)guanidine		297.743	C1=CC=C(C=C1)C2=NC(=NC3=C2C=C(C=C3)Cl)N=C(N)N	InChI=1S/C15H12ClN5/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)20-15(19-12)21-14(17)18/h1-8H,(H4,17,18,19,20,21)	C15H12ClN5	RGJFEUSQLIFRJG-UHFFFAOYSA-N				lincs	LSM-15266;	;formula	C15H12ClN5
chebi:77931				cyanidin 3-O-\{6-O-[6-O-(4-coumaroyl)-beta-D-glucosyl]-2-O-beta-D-xylosyl-beta-D-galactoside\}(1-)		O[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO[C@@H]3O[C@H](COC(=O)\\C=C\\c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]2Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O	2-(3,4-dihydroxyphenyl)-3-({6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)]-beta-D-galactopyranosyl}oxy)chromenium-5,7-diolate	cyanidin 3-O-[6-O-(6-O-4-hydroxycinnamoyl-beta-D-glucosyl)-2-O-beta-D-xylosyl-beta-D-galactoside]	AVYXHYMPVRRQIG-AHMSEWCKSA-M	C41H43O22	887.76750	InChI=1S/C41H44O22/c42-18-5-1-16(2-6-18)3-8-29(48)56-14-27-31(50)33(52)36(55)39(61-27)58-15-28-32(51)34(53)38(63-40-35(54)30(49)24(47)13-57-40)41(62-28)60-26-12-20-22(45)10-19(43)11-25(20)59-37(26)17-4-7-21(44)23(46)9-17/h1-12,24,27-28,30-36,38-41,47,49-55H,13-15H2,(H4-,42,43,44,45,46,48)/p-1/t24-,27-,28-,30+,31-,32+,33+,34+,35-,36-,38-,39-,40+,41-/m1/s1				formula	C41H43O22
chebi:78568				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)		alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine	C56H95N3O31R	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(1-)	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O		chebi:90151	chebi:79346	chebi:88056		pmid	10702226	2186036;	;formula	C56H95N3O31R
chebi:94951				1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyanilino)-oxomethyl]amino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea		NBMYFHNRSCNDIP-BXOOBUKZSA-N	589.683	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO	C32H39N5O6	InChI=1S/C32H39N5O6/c1-21-18-37(22(2)20-38)30(39)17-23-16-26(34-31(40)33-25-10-13-27(42-4)14-11-25)12-15-28(23)43-29(21)19-36(3)32(41)35-24-8-6-5-7-9-24/h5-16,21-22,29,38H,17-20H2,1-4H3,(H,35,41)(H2,33,34,40)/t21-,22+,29+/m1/s1				lincs	LSM-6170;	;formula	C32H39N5O6
chebi:115160				N-[(4S,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		484.611	InChI=1S/C22H36N4O6S/c1-15-11-26(21(27)13-24(3)4)16(2)14-32-19-9-8-17(23-33(7,29)30)10-18(19)22(28)25(5)12-20(15)31-6/h8-10,15-16,20,23H,11-14H2,1-7H3/t15-,16+,20+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	BDXAOMRZMUOHST-GUXCAODWSA-N	C22H36N4O6S		chebi:24995		lincs	LSM-26620;	;formula	C22H36N4O6S
chebi:83770				(R)-ethofumesate		InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3/t12-/m1/s1	286.34400	C13H18O5S	CCO[C@@H]1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C	IRCMYGHHKLLGHV-GFCCVEGCSA-N		chebi:83768		reaxys	22877081;	;formula	C13H18O5S
chebi:67289				7-acetyl-16,17-dehydro-16-hydroxyneotrichilenone		PZGKVFBYHBRVQU-XUODMKIHSA-N	(5alpha,7alpha,13alpha)-17-(furan-3-yl)-16-hydroxy-4,4,8-trimethyl-3,15-dioxoandrosta-1,16-dien-7-yl acetate	466.56600	C28H34O6	InChI=1S/C28H34O6/c1-15(29)34-20-13-18-25(2,3)19(30)8-11-26(18,4)17-7-10-27(5)21(16-9-12-33-14-16)22(31)23(32)24(27)28(17,20)6/h8-9,11-12,14,17-18,20,24,31H,7,10,13H2,1-6H3/t17-,18+,20-,24-,26-,27+,28+/m1/s1	CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)C(O)=C3c3ccoc3)[C@]12C		chebi:33823	chebi:36130	chebi:47622		pmid	21381696;	;formula	C28H34O6;	;reaxys	21448578
chebi:64377				emericellamide E		(3S,6S,9S,12S,18R,19R)-3,6,18-trimethyl-9-(2-methylpropyl)-19-nonyl-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone	623.82430	InChI=1S/C32H57N5O7/c1-9-10-11-12-13-14-15-16-25-21(6)28(39)33-18-26(38)37-27(20(4)5)31(42)36-24(17-19(2)3)30(41)34-22(7)29(40)35-23(8)32(43)44-25/h19-25,27H,9-18H2,1-8H3,(H,33,39)(H,34,41)(H,35,40)(H,36,42)(H,37,38)/t21-,22+,23+,24+,25-,27+/m1/s1	QMLMSNGIBMIZIY-UTFDQXCASA-N	CCCCCCCCC[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C)C(C)C	C32H57N5O7		chebi:64372		pmid	18559263;	;formula	C32H57N5O7
chebi:109552				(3R,4S)-3-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-ol		KXFFLWDYUNIJNU-YJYMSZOUSA-N	330.376	C19H22O5	COC1=CC2=C(C=C1)[C@H]([C@@H](CO2)CC3=CC(=C(C=C3)OC)OC)O	InChI=1S/C19H22O5/c1-21-14-5-6-15-17(10-14)24-11-13(19(15)20)8-12-4-7-16(22-2)18(9-12)23-3/h4-7,9-10,13,19-20H,8,11H2,1-3H3/t13-,19+/m1/s1				lincs	LSM-20973;	;formula	C19H22O5
chebi:31930				Octotiamine		C23H36N4O5S3	Octotiamine				cas	137-86-0;	;kegg	D01184;	;formula	C23H36N4O5S3
chebi:65765				dicerandrol B		708.66200	C[C@@H]1CC(O)=C2C(=O)c3c(O[C@]2(CO)[C@@H]1OC(C)=O)ccc(c3O)-c1ccc2O[C@]3(COC(C)=O)[C@H](OC(C)=O)[C@H](C)CC(O)=C3C(=O)c2c1O	(5R,5'R,6R,6'R,10aR,10a'R)-10a-[(acetyloxy)methyl]-1,1',8,8'-tetrahydroxy-10a'-(hydroxymethyl)-6,6'-dimethyl-9,9'-dioxo-5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene-5,5'-diyl diacetate	WRLHYRADHSNDLJ-NKSNWBLISA-N	C36H36O15	InChI=1S/C36H36O15/c1-14-10-21(41)27-31(45)25-23(50-35(27,12-37)33(14)48-17(4)39)8-6-19(29(25)43)20-7-9-24-26(30(20)44)32(46)28-22(42)11-15(2)34(49-18(5)40)36(28,51-24)13-47-16(3)38/h6-9,14-15,33-34,37,41-44H,10-13H2,1-5H3/t14-,15-,33-,34-,35+,36+/m1/s1		chebi:51149	chebi:15734	chebi:47622		reaxys	8965660;	;formula	C36H36O15;	;pmid	11520215
chebi:79761				17beta-hydroxy-2alpha,17-dimethylestr-4-en-3-one		2alpha,17-Dimethyl-19-nortestosterone	InChI=1S/C20H30O2/c1-12-10-16-13(11-18(12)21)4-5-15-14(16)6-8-19(2)17(15)7-9-20(19,3)22/h11-12,14-17,22H,4-10H2,1-3H3/t12-,14+,15-,16+,17+,19+,20+/m1/s1	17beta-hydroxy-2alpha,17-dimethylestr-4-en-3-one	302.45100	JQIGNJUHWXILBM-OHLKBTDQSA-N	C20H30O2	C[C@@H]1C[C@@H]2[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3CCC2=CC1=O		chebi:47909		cas	1093-99-8;	;kegg	C15259;	;reaxys	6218773;	;formula	C20H30O2
chebi:97714				N-[(4S,7S,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		ZMJDYVBEASXUEV-LZJCXSABSA-N	483.601	C27H37N3O5	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3OC	InChI=1S/C27H37N3O5/c1-18-14-30(15-21-9-7-8-10-24(21)33-5)19(2)17-35-25-12-11-22(28-20(3)31)13-23(25)27(32)29(4)16-26(18)34-6/h7-13,18-19,26H,14-17H2,1-6H3,(H,28,31)/t18-,19-,26+/m0/s1		chebi:24995		lincs	LSM-9093;	;formula	C27H37N3O5
chebi:89912				Heptacarboxylporphyrin I		3-[9,14,19-tris(2-carboxyethyl)-10,15,20-tris(carboxymethyl)-5-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid	C1(=C(C2=NC1=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(N5)=C2)CCC(=O)O)CC(O)=O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)C)CCC(O)=O	C39H38N4O14	GWTVAIDNCPVMLP-YBWGHNILSA-N	Heptaporphyrin	786.739	InChI=1S/C39H38N4O14/c1-17-18(2-6-33(44)45)26-14-30-23(11-38(54)55)20(4-8-35(48)49)28(42-30)16-32-24(12-39(56)57)21(5-9-36(50)51)29(43-32)15-31-22(10-37(52)53)19(3-7-34(46)47)27(41-31)13-25(17)40-26/h13-16,41-42H,2-12H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/b25-13-,26-14-,27-13-,28-16-,29-15-,30-14-,31-15-,32-16-	Heptacarboxylic acid porphyrin I				cas	65406-45-3;	;hmdb	HMDB00737;	;pmid	12210687	10905759	9280147	12829005;	;formula	C39H38N4O14
chebi:82237				Credazine		InChI=1S/C11H10N2O/c1-9-5-2-3-6-10(9)14-11-7-4-8-12-13-11/h2-8H,1H3	Cc1ccccc1Oc1cccnn1	DNPSYFHJYIRREW-UHFFFAOYSA-N	C11H10N2O	186.20990		chebi:35618		cas	14491-59-9;	;kegg	C19116;	;formula	C11H10N2O
chebi:79914				17beta-Hydroxy-4,4,17-trimethylandrost-5-en-3-one		WSGNVOUHNLZNHQ-OFUYBIASSA-N	C22H34O2	InChI=1S/C22H34O2/c1-19(2)17-7-6-14-15(20(17,3)11-10-18(19)23)8-12-21(4)16(14)9-13-22(21,5)24/h7,14-16,24H,6,8-13H2,1-5H3/t14-,15+,16+,20-,21+,22+/m1/s1	330.50420	C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C				kegg	C15413;	;formula	C22H34O2
chebi:41796				diethylcarbamodithioic acid		C5H11NS2	diethylcarbamodithioic acid	LMBWSYZSUOEYSN-UHFFFAOYSA-N	149.27958	[H]SC(=S)N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H]	InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)				cas	147-84-2;	;wikipedia	Diethyldithiocarbamate;	;pdbechem	DCD;	;kegg	C19150;	;formula	C5H11NS2
chebi:95309				[4-(7-chloro-4-quinolinyl)-1-piperazinyl]-thiophen-2-ylmethanone		357.859	VDOKGDMLRMELRV-UHFFFAOYSA-N	C18H16ClN3OS	C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)C(=O)C4=CC=CS4	InChI=1S/C18H16ClN3OS/c19-13-3-4-14-15(12-13)20-6-5-16(14)21-7-9-22(10-8-21)18(23)17-2-1-11-24-17/h1-6,11-12H,7-10H2				lincs	LSM-6661;	;formula	C18H16ClN3OS
chebi:72910				cardiolipin 74:12(2-)		CL 74:12	C83H136O17P2		chebi:62237		pmid	18454555	18373617	18703489;	;formula	C83H136O17P2
chebi:102471				N-[(2S,4aR,12aR)-5-methyl-2-[2-[3-(4-morpholinyl)propylamino]-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide		InChI=1S/C31H40N4O7/c1-34-26-9-8-24(19-29(36)32-11-4-12-35-13-15-40-16-14-35)42-28(26)20-41-27-10-7-22(18-25(27)31(34)38)33-30(37)21-5-3-6-23(17-21)39-2/h3,5-7,10,17-18,24,26,28H,4,8-9,11-16,19-20H2,1-2H3,(H,32,36)(H,33,37)/t24-,26+,28-/m0/s1	ADKYEMYUARXISC-YIOBJHAYSA-N	C31H40N4O7	580.673	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)OC)CC(=O)NCCCN5CCOCC5		chebi:22702		lincs	LSM-13821;	;formula	C31H40N4O7
chebi:61949				alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-)		alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol	alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate	C108H182N2O77P2(C5H8)n	D-Glc-alpha-(1->2)-D-Glc-alpha-(1->3)-D-Glc-alpha-(1->3)-D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol		chebi:57570		pmid	19929855	15044395	15997856;	;formula	C108H182N2O77P2(C5H8)n
chebi:71083				N-nonadecenoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		1-O-beta-D-glucosyl-15-methyl-N-nonadecenoylhexadecasphing-4-enine	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	C42H79NO8		chebi:70815		formula	C42H79NO8
chebi:34355				3alpha,6alpha-Dihydroxy-5beta-pregnan-20-one		CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	334.494	HHUZGDMRRLQZIQ-PXWUZWBYSA-N	C21H34O3	3alpha,6alpha-Dihydroxy-5beta-pregnan-20-one	6alpha-Hydroxypregnanolone	InChI=1S/C21H34O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h13-19,23-24H,4-11H2,1-3H3/t13-,14+,15-,16+,17+,18+,19+,20-,21-/m1/s1				cas	570-78-5;	;kegg	C14608;	;formula	C21H34O3
chebi:38564				3,3-dimethyl-1-(methylsulfanyl)butan-2-one oxime		3,3-dimethyl-1-(methylsulfanyl)butan-2-ylidenehydroxylamine	InChI=1S/C7H15NOS/c1-7(2,3)6(8-9)5-10-4/h9H,5H2,1-4H3	WMNXDZQBHMQKLX-UHFFFAOYSA-N	3,3-Dimethyl-1-methylthio-2-butanone oxime	161.26614	CSCC(=NO)C(C)(C)C	3,3-Dimethyl-1-(methylthio)butan-2-one oxime	C7H15NOS		chebi:24983		cas	39195-82-9;	;beilstein	2039406;	;formula	C7H15NOS
chebi:87370				N-ethylacetamide		Acetoethylamide	87.12040	Ethylacetamide	CCNC(C)=O	C4H9NO	N-ethylacetamide	InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)	Acetamidoethane	PMDCZENCAXMSOU-UHFFFAOYSA-N		chebi:22160		cas	625-50-3;	;reaxys	969292;	;formula	C4H9NO;	;pmid	24756123
chebi:66449				Scutebarbatine I(rel)		543.64840	[H][C@]12C[C@H](OCC)O[C@@]1([H])O[C@@]([H])(C2)[C@@]1(C)[C@H](C)C[C@H](OC(=O)c2cccnc2)[C@]2(COC(C)=O)[C@]1([H])CCC[C@]21CO1	QKISVSHUNJJKNY-MSTMNAHCSA-N	InChI=1S/C30H41NO8/c1-5-34-25-14-21-13-23(38-27(21)39-25)28(4)18(2)12-24(37-26(33)20-8-7-11-31-15-20)30(17-35-19(3)32)22(28)9-6-10-29(30)16-36-29/h7-8,11,15,18,21-25,27H,5-6,9-10,12-14,16-17H2,1-4H3/t18-,21+,22-,23+,24+,25-,27-,28+,29+,30+/m1/s1	C30H41NO8		chebi:33859		pmid	18239311;	;formula	C30H41NO8
chebi:59646				GPL-21		O.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](OC)[C@H]2O)C(O)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O	Mycobacterium avium serocomplex glycopeptidolipid	C81H142N4O27	1604.00480	ORFKHCALHZTTTL-LRUVWLFWSA-N	InChI=1S/C81H140N4O26.H2O/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-41-44-56(86)46-59(87)84-57(45-55-42-39-38-40-43-55)74(95)85-60(75(96)83-50(3)73(94)82-49(2)47-102-76-65(92)70(100-10)67(99-9)54(7)107-76)51(4)104-79-72(63(90)61(88)52(5)106-79)110-77-64(91)69(62(89)53(6)105-77)109-78-66(93)71(101-11)68-58(108-78)48-103-81(8,111-68)80(97)98;/h38-40,42-43,49-54,56-58,60-72,76-79,86,88-93H,12-37,41,44-48H2,1-11H3,(H,82,94)(H,83,96)(H,84,87)(H,85,95)(H,97,98);1H2/t49-,50+,51+,52-,53-,54-,56?,57+,58+,60+,61+,62-,63+,64+,65+,66+,67-,68+,69+,70-,71+,72+,76?,77-,78-,79?,81-;/m0./s1		chebi:59375		pmid	2476400;	;formula	C81H142N4O27
chebi:65831				elaeodendroside W		[H][C@@]1(O[C@H]2CC[C@]3(C=O)[C@@]4([H])[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@]4([H])CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O	InChI=1S/C35H52O16/c1-15-29(51-31-27(43)25(41)24(40)21(12-36)50-31)26(42)28(44)30(48-15)49-17-3-6-33(14-37)23-19(4-7-34(33,45)10-17)35(46)8-5-18(16-9-22(39)47-13-16)32(35,2)11-20(23)38/h9,14-15,17-21,23-31,36,38,40-46H,3-8,10-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32-,33+,34+,35+/m1/s1	XPFIWTDYADXSKF-PCUDRXQQSA-N	(3beta,5beta,11alpha)-3-{[4-O-(beta-D-allopyranosyl)-6-deoxy-beta-D-allopyranosyl]oxy}-5,11,14-trihydroxy-19-oxocard-20(22)-enolide	728.77780	C35H52O16	sarmentosigenin-3beta-O-[beta-allosyl-(1->4)-beta-6-deoxyalloside]		chebi:131565	chebi:38092	chebi:26766		reaxys	19417814;	;formula	C35H52O16;	;pmid	19058971
chebi:87996				3-(m-hydroxyphenyl)propanoyl-CoA		InChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)7-6-17-4-3-5-18(38)12-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-5,12,15-16,19,23-25,29,38,41-42H,6-11,13-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(3-hydroxyphenyl)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	3-(3-hydroxyphenyl)propanoyl-coenzyme A	CSPSLSQSVDSPEN-FUEUKBNZSA-N	3-(m-hydroxyphenyl)propionyl-coenzyme A	3-(m-hydroxyphenyl)propionyl-CoA	C30H44N7O18P3S	[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCC4=CC(=CC=C4)O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	915.695	3-(m-hydroxyphenyl)propanoyl-coenzyme A	3-(3-hydroxyphenyl)propionyl-coenzyme A	3-(3-hydroxyphenyl)propionyl-CoA		chebi:17984		formula	C30H44N7O18P3S
chebi:421707		chebi:525912	chebi:441792	chebi:2360	chebi:520984	chebi:193608		abacavir		abacavir	Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1	C14H18N6O	{(1S-cis)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol	Abacavir	{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol	ABC	MCGSCOLBFJQGHM-SCZZXKLOSA-N	286.33230	InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1				wikipedia	Abacavir;	;beilstein	7493116;	;kegg	D07057	C07624;	;formula	286.33230	C14H18N6O;	;cas	136470-78-5;	;drugbank	DB01048;	;pmid	11678376	25017682	24751900	15887959	16759112	18029175	16539393	17172311	17870541	16458506	26024233	25674793	12781181	18549801	11806176;	;reaxys	7493116
chebi:112080				N-[(4S,7R,8S)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C	495.634	InChI=1S/C24H37N3O6S/c1-6-34(30,31)25-19-10-11-21-20(12-19)24(29)26(4)14-22(32-5)16(2)13-27(17(3)15-33-21)23(28)18-8-7-9-18/h10-12,16-18,22,25H,6-9,13-15H2,1-5H3/t16-,17+,22-/m1/s1	KQYPWNZZGCEQSB-HYFFOGBASA-N	C24H37N3O6S		chebi:24995		lincs	LSM-23493;	;formula	C24H37N3O6S
chebi:132955				azelaate		azelaate anion	azelaic acid anions	azelaic acid anion	azelaate anions	nonanedioic acid anion	nonanedioic acid anions	azelaates		chebi:35693		formula	
chebi:44664				1-ethoxy-2-(2-ethoxyethoxy)ethane		3,6,9-Trioxaundecane	InChI=1S/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3	RRQYJINTUHWNHW-UHFFFAOYSA-N	1,5-diethoxy-3-oxapentane	CCOCCOCCOCC	Diethyl carbitol	Diethyldiethylene glycol	Diethylene glycol diethyl ether	1-ethoxy-2-(2-ethoxyethoxy)ethane	C8H18O3	Ethyl diglyme	162.22670		chebi:46774		wikipedia	Diethylene_glycol_diethyl_ether;	;pdbechem	P4G;	;formula	C8H18O3;	;cas	112-36-7;	;patent	KR100644968B;	;pmid	3981663	11695613;	;reaxys	1699259
chebi:34908				pentachloronitrobenzene		1,2,3,4,5-pentachloro-6-nitrobenzene	Terraclor	Brassicol	[O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	PKhNC	Avicol	Pentagen	nitropentachlorobenzene	C6Cl5NO2	Fungiclor	Terrachlor	InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9	Fartox	LKPLKUMXSAEKID-UHFFFAOYSA-N	Folosan	pentachlornitrobenzol	PCNB	295.33500	Pentachlornitrobenzol	2,3,4,5,6-pentachloronitrobenzene	Quintozene	Terrafun	Batrilex	Phomasan	Botrilex	Pentachloronitrobenzene	Tilcarex	Earthcide				wikipedia	Pentachloronitrobenzene;	;pesticides	quintozene;	;kegg	C14338;	;formula	C6Cl5NO2;	;cas	82-68-8;	;patent	US7629159;	;agr	IND86085618;	;pmid	7445521	23454455	23474338	20131084	20560598	19959285	20022079	19298997	7027636	22074892	3311683	18294675	19429557	22112041;	;reaxys	1914324
chebi:116770				7-cyclohexyl-3-(4-morpholinyl)-1-(1-piperidinyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile		LMHRUVOWZDZKLT-UHFFFAOYSA-N	C24H35N5O	409.569	InChI=1S/C24H35N5O/c25-17-21-20-9-12-29(19-7-3-1-4-8-19)18-22(20)24(27-10-5-2-6-11-27)26-23(21)28-13-15-30-16-14-28/h19H,1-16,18H2	C1CCC(CC1)N2CCC3=C(C(=NC(=C3C2)N4CCCCC4)N5CCOCC5)C#N				lincs	LSM-28222;	;formula	C24H35N5O
chebi:88524				PS(20:3(8Z,11Z,14Z)/18:3(9Z,12Z,15Z))		Phosphatidylserine(20:3n6/18:3n3)	PSer(20:3/18:3)	Phosphatidylserine(38:6)	Phosphatidylserine(20:3/18:3)	PS(20:3/18:3)	QRNALORMYKHPSS-AEVSLFGGSA-N	Phosphatidylserine(20:3w6/18:3w3)	PSer(20:3w6/18:3w3)	808.035	PSer(20:3n6/18:3n3)	C44H74NO10P	1-Homo-gamma-linolenoyl-2-alpha-linolenoyl-sn-glycero-3-phosphoserine	PS(20:3w6/18:3w3)	PSer(38:6)	(2S)-2-amino-3-({hydroxy[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphoryl}oxy)propanoic acid	PS(38:6)	[H][C@](COP(OC[C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])(=O)O)(C(O)=O)N	InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,40-41H,3-5,7,9-10,15-16,20,24-39,45H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,13-11-,14-12-,19-17-,21-18-,23-22-/t40-,41+/m1/s1	1-Homo-g-linolenoyl-2-a-linolenoyl-sn-glycero-3-phosphoserine	PS(20:3n6/18:3n3)		chebi:18303		hmdb	HMDB12425;	;pmid	20671299;	;formula	C44H74NO10P
chebi:122649				4-fluoro-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		479.567	InChI=1S/C23H30FN3O5S/c1-15-12-25-16(2)14-32-21-11-18(26-33(29,30)19-8-5-17(24)6-9-19)7-10-20(21)23(28)27(3)13-22(15)31-4/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16+,22-/m0/s1	VMJMIMLZIZXOHC-DMPWYTOCSA-N	C23H30FN3O5S	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-34092;	;formula	C23H30FN3O5S
chebi:17702		chebi:20907	chebi:4098	chebi:12910		D-apiitol		SDXWEZQDLHNYFR-BYPYZUCNSA-N	(3S)-2-(hydroxymethyl)butane-1,2,3,4-tetrol	152.14578	3-(Hydroxymethyl)erythritol	(S)-2-(hydroxymethyl)-1,2,3,4-butanetetrol	2-(hydroxymethyl)erythritol	C5H12O5	InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m0/s1	OC[C@H](O)C(O)(CO)CO	D-Apiitol		chebi:48310		beilstein	4242143;	;cas	10592-17-3;	;kegg	C01569;	;formula	C5H12O5
chebi:113967				(2S)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@H]1CNC)[C@@H](C)CO	InChI=1S/C21H27FN2O4S/c1-14-12-24(15(2)13-25)29(26,27)21-9-8-16(17-6-4-5-7-18(17)22)10-19(21)28-20(14)11-23-3/h4-10,14-15,20,23,25H,11-13H2,1-3H3/t14-,15-,20-/m0/s1	DTSMYPYKMZUDTF-AVYPCKFXSA-N	C21H27FN2O4S	422.515				lincs	LSM-25399;	;formula	C21H27FN2O4S
chebi:96557				N-[[(2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		571.687	C29H37N3O7S	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO	BLVPPUGYXWKWFY-YPCDYVTLSA-N	InChI=1S/C29H37N3O7S/c1-20-17-32(21(2)19-33)28(34)25-15-22(11-14-29(35)12-5-6-13-29)16-30-27(25)39-26(20)18-31(3)40(36,37)24-9-7-23(38-4)8-10-24/h7-10,15-16,20-21,26,33,35H,5-6,12-13,17-19H2,1-4H3/t20-,21-,26+/m1/s1		chebi:35358		lincs	LSM-7936;	;formula	C29H37N3O7S
chebi:124639				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		557.628	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	YVPPWHBSXPUNSW-LLJLJFOGSA-N	InChI=1S/C26H34F3N3O5S/c1-17-13-32(18(2)16-33)25(34)12-20-11-22(30-38(4,35)36)9-10-23(20)37-24(17)15-31(3)14-19-5-7-21(8-6-19)26(27,28)29/h5-11,17-18,24,30,33H,12-16H2,1-4H3/t17-,18-,24+/m0/s1	C26H34F3N3O5S		chebi:35358		lincs	LSM-36081;	;formula	C26H34F3N3O5S
chebi:85599				N-hydroxydocosenoylsphingosine-1-phosphocholine		C45H89N2O7P	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	801.171122	SM(d18:1/22:1(OH))		chebi:17636		formula	C45H89N2O7P
chebi:59432				alpha-D-galactosyl-(1->2)-D-galactose		OC[C@H]1OC(O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O	C12H22O11	alpha-D-galactopyranosyl-(1->2)-D-galactopyranose	alpha-D-Galp-(1->2)-D-Galp	Gal-alpha1,2-Gal	alpha-Gal-(1->2)-Gal	(Gal)2	342.29650	InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11?,12-/m1/s1	HIWPGCMGAMJNRG-JZSVMVJISA-N	alpha-D-galactosyl-(1->2)-D-galactose	2-O-alpha-D-galactopyranosyl-D-galactopyranose	alpha-D-Gal-(1->2)-D-Gal				beilstein	5758734;	;kegg	G00847;	;pmid	17991151	10795813	17006649	9038265;	;formula	C12H22O11;	;reaxys	5758734
chebi:98173				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide		C21H25N3O6S	InChI=1S/C21H25N3O6S/c1-31(27,28)24-13-5-6-18-16(8-13)17-9-15(29-19(12-25)21(17)30-18)10-20(26)23-11-14-4-2-3-7-22-14/h2-8,15,17,19,21,24-25H,9-12H2,1H3,(H,23,26)/t15-,17+,19+,21-/m0/s1	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=N4	JZVGIVMTJSWJDH-RWCSOYMTSA-N	447.507		chebi:35358		lincs	LSM-9552;	;formula	C21H25N3O6S
chebi:33401				cyclotetrasulfur		tetrathietane	128.26400	tetrasulfur	NWWQJUISNMIVLJ-UHFFFAOYSA-N	S4	S1SSS1	InChI=1S/S4/c1-2-4-3-1		chebi:33414		cas	19269-85-3;	;gmelin	25882;	;formula	S4
chebi:47822				N(5)-[(Z)-amino(hydroxyimino)methyl]-L-ornithine		FQWRAVYMZULPNK-BYPYZUCNSA-N	190.20052	N[C@@H](CCCN\\C(N)=N/O)C(O)=O	N(5)-[(Z)-amino(hydroxyimino)methyl]-L-ornithine	C6H14N4O3	InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1		chebi:7101	chebi:47819		formula	C6H14N4O3
chebi:101004				N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C	C23H35N3O4	417.543	InChI=1S/C23H35N3O4/c1-15-12-25(3)16(2)14-30-20-10-9-18(24-22(27)17-7-6-8-17)11-19(20)23(28)26(4)13-21(15)29-5/h9-11,15-17,21H,6-8,12-14H2,1-5H3,(H,24,27)/t15-,16+,21-/m1/s1	IMTXHMNNEPVREU-VWKPWSFCSA-N		chebi:24995		lincs	LSM-12377;	;formula	C23H35N3O4
chebi:100537				N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide		InChI=1S/C34H36F2N4O5/c1-39-29-11-9-25(17-32(41)37-24-13-14-40(19-24)18-21-5-3-2-4-6-21)45-31(29)20-44-30-12-8-23(16-26(30)34(39)43)38-33(42)22-7-10-27(35)28(36)15-22/h2-8,10,12,15-16,24-25,29,31H,9,11,13-14,17-20H2,1H3,(H,37,41)(H,38,42)/t24-,25-,29+,31+/m0/s1	UWMJOJNRDSZDAZ-KRDKWYSMSA-N	C34H36F2N4O5	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6	618.672				lincs	LSM-11911;	;formula	C34H36F2N4O5
chebi:50166		chebi:45317	chebi:50165		D-gamma-glutamyl phosphate		N[C@H](CCC(=O)OP(O)(O)=O)C(O)=O	InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/t3-/m1/s1	PJRXVIJAERNUIP-GSVOUGTGSA-N	227.10920	5-oxo-5-(phosphonooxy)-D-norvaline	D-gamma-glutamyl dihydrogen phosphate	GAMMA-GLUTAMYL PHOSPHATE	(2R)-2-amino-5-oxo-5-(phosphonooxy)pentanoic acid	C5H10NO7P		chebi:50164		pdbechem	RGP;	;formula	227.10920	C5H10NO7P
chebi:66658				mallotophilippen D		C30H34O6	NBJRNHOFHFJPDJ-GSFKWRMWSA-N	(2E)-3-(3,4-dihydroxyphenyl)-1-{6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl}prop-2-en-1-one	CC(C)=CCC\\C(C)=C\\Cc1c(O)c2C=CC(C)(C)Oc2c(C(=O)\\C=C\\c2ccc(O)c(O)c2)c1O	InChI=1S/C30H34O6/c1-18(2)7-6-8-19(3)9-12-21-27(34)22-15-16-30(4,5)36-29(22)26(28(21)35)24(32)14-11-20-10-13-23(31)25(33)17-20/h7,9-11,13-17,31,33-35H,6,8,12H2,1-5H3/b14-11+,19-9+	490.58740		chebi:23086		reaxys	9886501;	;formula	C30H34O6;	;pmid	15516755
chebi:79749				9-hydroxy-2,6-dichlorodibenzofuran		253.08100	C12H6Cl2O2	4,8-Dichloro-1-dibenzofuranol	InChI=1S/C12H6Cl2O2/c13-6-1-4-10-7(5-6)11-9(15)3-2-8(14)12(11)16-10/h1-5,15H	OWUKZTGSLORTKY-UHFFFAOYSA-N	Oc1ccc(Cl)c2oc3ccc(Cl)cc3c12	4,8-dichlorodibenzo[b,d]furan-1-ol				kegg	C15247;	;formula	C12H6Cl2O2
chebi:97817				N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@@H]1OC)C)C)C	VMCYUUKPCWGJCJ-MSYCTHLASA-N	InChI=1S/C25H35N3O5S/c1-17-9-7-8-10-24(17)34(30,31)26-20-11-12-21-22(13-20)33-16-19(3)27(4)14-18(2)23(32-6)15-28(5)25(21)29/h7-13,18-19,23,26H,14-16H2,1-6H3/t18-,19+,23+/m1/s1	489.630	C25H35N3O5S		chebi:24995		lincs	LSM-9196;	;formula	C25H35N3O5S
chebi:71028				carglumic acid		InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1	LCQLHJZYVOQKHU-VKHMYHEASA-N	190.15400	Carbamino-L-glutamic acid	C6H10N2O5	acide carglumique	acido carglumico	acidum carglumicum	(2S)-2-(carbamoylamino)pentanedioic acid	NC(=O)N[C@@H](CCC(O)=O)C(O)=O	Carbamylglutamic acid	Carbaglu	carglumic acid	L-N-Carbamoylglutamic acid	N-carbamoyl-L-glutamic acid	Ureidoglutaric acid		chebi:21650		wikipedia	Carglumic_acid;	;kegg	C05829	D07130;	;hmdb	HMDB15673;	;formula	C6H10N2O5;	;cas	1188-38-1;	;drugbank	DB06775;	;reaxys	1727929;	;metacyc	N-CARBAMYL-L-GLUTAMATE;	;pmid	21941437	21225012	15055204	21403788	18234091	20410539	18604903	22858088	18516804	21207059	17421020
chebi:26899				tetradecanoyls-CoA		tetradecanoyls-CoA		chebi:33184	chebi:85348		
chebi:104712				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide		C30H44FN3O6S	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F	InChI=1S/C30H44FN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22+,23+,29+/m1/s1	MEJMTXOOFVGIJM-NXRFZHLESA-N	593.752		chebi:24995		lincs	LSM-16075;	;formula	C30H44FN3O6S
chebi:117878				1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		572.712	C31H45FN4O5	InChI=1S/C31H45FN4O5/c1-21-18-36(22(2)20-37)30(38)27-17-26(34(4)5)14-15-28(27)41-23(3)9-7-8-16-40-29(21)19-35(6)31(39)33-25-12-10-24(32)11-13-25/h10-15,17,21-23,29,37H,7-9,16,18-20H2,1-6H3,(H,33,39)/t21-,22-,23+,29-/m0/s1	AGSKCAQZMPMVIM-DGGNIJSCSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F		chebi:24995		lincs	LSM-29327;	;formula	C31H45FN4O5
chebi:47626				4-amino-1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-2-ium		C15H17ClN5	4-amino-1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-2-ium	PBBRWFOVCUAONR-UHFFFAOYSA-O	1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE	[H]N([H])c1nc([H])nc2n([n+]([H])c(-c3c([H])c([H])c(Cl)c([H])c3[H])c12)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]	InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)/p+1	302.78188				pdbechem	PP2;	;formula	C15H17ClN5
chebi:100877				LSM-12251		C21H25N5O3	QFGPTMNHKNKAJU-BEKAIBRUSA-N	C1CC1CN2[C@@H]3CN4C(=O)C=CC=C4[C@H]2[C@H]([C@@H]3CO)C(=O)NCC5=NC=NC=C5	395.456	InChI=1S/C21H25N5O3/c27-11-15-17-10-25-16(2-1-3-18(25)28)20(26(17)9-13-4-5-13)19(15)21(29)23-8-14-6-7-22-12-24-14/h1-3,6-7,12-13,15,17,19-20,27H,4-5,8-11H2,(H,23,29)/t15-,17-,19+,20+/m1/s1		chebi:46770		lincs	LSM-12251;	;formula	C21H25N5O3
chebi:94326				7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one		C15H10Cl2N2O2	InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)	DIWRORZWFLOCLC-UHFFFAOYSA-N	C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl	321.159				lincs	LSM-4970;	;formula	C15H10Cl2N2O2
chebi:126952				3-cyclohexyl-1-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		InChI=1S/C33H55N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24+,25+,30+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	STZYNHZFNFWBAK-DUXAABNJSA-N	C33H55N5O6	617.821		chebi:24995		lincs	LSM-38515;	;formula	C33H55N5O6
chebi:17225		chebi:26598	chebi:15062	chebi:9015		salutaridine		GVTRUVGBZQJVTF-YJYMSZOUSA-N	C19H21NO4	Sinoacutine	Salutaridine	4-hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-7-one	327.37438	5,6,8,14-Tetradehydro-4-hydroxy-3,6-dimethoxy-17-methyl-morphinan-7-one	COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O	InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m1/s1				wikipedia	Salutaridine;	;cas	1936-18-1;	;kegg	C05179;	;formula	C19H21NO4;	;beilstein	1630083	4788633;	;pmid	17611928	17226487;	;knapsack	C00001916;	;reaxys	1630083
chebi:75484				D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-Glu		PASHEOSJZQXYCB-OPHHTLMESA-N	(D-gamma-Glu)10	1309.15510	N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O	C50H72N10O31	(gamma-D-Glu)10	D-gamma-glutamyl-D-gamma-glutamyl-D-gamma-glutamyl-D-gamma-glutamyl-D-gamma-glutamyl-D-gamma-glutamyl-D-gamma-glutamyl-D-gamma-glutamyl-D-gamma-glutamyl-D-glutamic acid	InChI=1S/C50H72N10O31/c51-21(41(72)73)1-11-31(61)52-22(42(74)75)2-12-32(62)53-23(43(76)77)3-13-33(63)54-24(44(78)79)4-14-34(64)55-25(45(80)81)5-15-35(65)56-26(46(82)83)6-16-36(66)57-27(47(84)85)7-17-37(67)58-28(48(86)87)8-18-38(68)59-29(49(88)89)9-19-39(69)60-30(50(90)91)10-20-40(70)71/h21-30H,1-20,51H2,(H,52,61)(H,53,62)(H,54,63)(H,55,64)(H,56,65)(H,57,66)(H,58,67)(H,59,68)(H,60,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)/t21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1		chebi:25676		pmid	16530302;	;formula	C50H72N10O31
chebi:104306				2-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		393.478	C20H31N3O5	JPYQBBUSLGAIKR-SUNYJGFJSA-N	InChI=1S/C20H31N3O5/c1-13-9-21-14(2)11-28-17-7-6-15(22-19(24)12-26-4)8-16(17)20(25)23(3)10-18(13)27-5/h6-8,13-14,18,21H,9-12H2,1-5H3,(H,22,24)/t13-,14-,18+/m0/s1	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-15671;	;formula	C20H31N3O5
chebi:105775				2-(2-imidazo[1,2-a]pyridinylmethylthio)-6-nitro-1H-benzimidazole		C1=CC2=NC(=CN2C=C1)CSC3=NC4=C(N3)C=C(C=C4)[N+](=O)[O-]	C15H11N5O2S	InChI=1S/C15H11N5O2S/c21-20(22)11-4-5-12-13(7-11)18-15(17-12)23-9-10-8-19-6-2-1-3-14(19)16-10/h1-8H,9H2,(H,17,18)	325.347	QPWFHSJJINRLMW-UHFFFAOYSA-N				lincs	LSM-17137;	;formula	C15H11N5O2S
chebi:15713		chebi:13510	chebi:9850	chebi:27233		UTP		uridine 5'-triphosphoric acid	C9H15N2O15P3	H4utp	UTP	484.14116	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1	5'-UTP	PGAVKCOVUIYSFO-XVFCMESISA-N	Uridine triphosphate	Uridine 5'-triphosphate	uridine 5'-(tetrahydrogen triphosphate)		chebi:37044	chebi:27232		cas	63-39-8;	;pdbechem	UTP;	;kegg	C00075;	;formula	C9H15N2O15P3;	;gmelin	307896;	;beilstein	71520;	;drugbank	DB04005
chebi:67958				Casearupestrin D, (rel)-		[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@H](OC(C)=O)[C@@]13[C@@H](OC(C)=O)[C@H](OC(=O)\\C=C/C=C/CCCCC)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O	642.77620	C36H50O10	InChI=1S/C36H50O10/c1-9-11-12-13-14-15-16-17-30(41)45-31-23(4)35(8,19-18-22(3)10-2)29-21-27(40)20-28-33(43-25(6)38)46-34(44-26(7)39)36(28,29)32(31)42-24(5)37/h10,14-17,20,23,27,29,31-34,40H,2-3,9,11-13,18-19,21H2,1,4-8H3/b15-14+,17-16-/t23-,27+,29+,31-,32+,33+,34+,35-,36-/m1/s1	KAIWHFAEAXEXOF-PDNIMGFCSA-N				pmid	21381705;	;formula	C36H50O10
chebi:61448		chebi:43601		isopropyl beta-D-thiogalactopyranoside		238.30100	IPTG	C9H18O5S	InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1	isopropyl-beta-D-thiogalactoside	isopropyl-beta-D-thiogalactopyranoside	isopropyl beta-D-thiogalactoside	CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	isopropyl beta-D-1-thiogalactopyranoside	BPHPUYQFMNQIOC-NXRLNHOXSA-N	isopropyl thiogalactoside				pdbechem	IPT;	;formula	C9H18O5S;	;cas	367-93-1;	;patent	US6995145;	;pmid	7621904	7746284	16274703;	;reaxys	4631
chebi:96264				N-[[(2S,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		447.526	KFBFJFZZVCOITQ-FRQCXROJSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)(C)O)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO	C23H33N3O6	InChI=1S/C23H33N3O6/c1-15-11-26(16(2)13-27)22(29)18-9-17(7-8-23(3,4)30)10-24-21(18)32-19(15)12-25(5)20(28)14-31-6/h9-10,15-16,19,27,30H,11-14H2,1-6H3/t15-,16+,19+/m0/s1		chebi:35618		lincs	LSM-7643;	;formula	C23H33N3O6
chebi:105986				3-amino-N-(2-fluorophenyl)-6-(3-pyridinyl)-2-thieno[2,3-b]pyridinecarboxamide		MNZYLPINBRBBFE-UHFFFAOYSA-N	364.398	C19H13FN4OS	InChI=1S/C19H13FN4OS/c20-13-5-1-2-6-15(13)23-18(25)17-16(21)12-7-8-14(24-19(12)26-17)11-4-3-9-22-10-11/h1-10H,21H2,(H,23,25)	C1=CC=C(C(=C1)NC(=O)C2=C(C3=C(S2)N=C(C=C3)C4=CN=CC=C4)N)F				lincs	LSM-17347;	;formula	C19H13FN4OS
chebi:109122				[4-(3-chlorophenyl)-1-piperazinyl]-[1-[4-(2-pyridinyl)-1-piperazinyl]-4-isoquinolinyl]methanone		InChI=1S/C29H29ClN6O/c30-22-6-5-7-23(20-22)33-12-18-36(19-13-33)29(37)26-21-32-28(25-9-2-1-8-24(25)26)35-16-14-34(15-17-35)27-10-3-4-11-31-27/h1-11,20-21H,12-19H2	C29H29ClN6O	513.034	JQQHQPKOGULZSL-UHFFFAOYSA-N	C1CN(CCN1C2=CC(=CC=C2)Cl)C(=O)C3=CN=C(C4=CC=CC=C43)N5CCN(CC5)C6=CC=CC=N6				lincs	LSM-20520;	;formula	C29H29ClN6O
chebi:116250				2-[(3-acetyl-5-oxo-4H-imidazol-2-yl)thio]-N-(4-methyl-5-phenyl-2-thiazolyl)-N-prop-2-enylacetamide		428.531	InChI=1S/C20H20N4O3S2/c1-4-10-23(17(27)12-28-19-22-16(26)11-24(19)14(3)25)20-21-13(2)18(29-20)15-8-6-5-7-9-15/h4-9H,1,10-12H2,2-3H3	C20H20N4O3S2	RIRFWBYBUNDBHY-UHFFFAOYSA-N	CC1=C(SC(=N1)N(CC=C)C(=O)CSC2=NC(=O)CN2C(=O)C)C3=CC=CC=C3				lincs	LSM-27705;	;formula	C20H20N4O3S2
chebi:30201				hexafluorophosphate(1-)		InChI=1S/F6P/c1-7(2,3,4,5)6/q-1	hexafluoridophosphate(1-)	F6P	hexafluoro-lambda(5)-phosphanuide	F[P-](F)(F)(F)(F)F	PF6(-)	144.96418	[PF6](-)	LJQLCJWAZJINEB-UHFFFAOYSA-N				gmelin	2704;	;formula	F6P
chebi:113109				2-(1-benzimidazolyl)acetic acid [2-[1-(4-methoxyphenyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester		InChI=1S/C24H23N3O4/c1-16-12-20(17(2)27(16)18-8-10-19(30-3)11-9-18)23(28)14-31-24(29)13-26-15-25-21-6-4-5-7-22(21)26/h4-12,15H,13-14H2,1-3H3	C24H23N3O4	DMMIKXQNMAPFBA-UHFFFAOYSA-N	417.458	CC1=CC(=C(N1C2=CC=C(C=C2)OC)C)C(=O)COC(=O)CN3C=NC4=CC=CC=C43		chebi:46874		lincs	LSM-24519;	;formula	C24H23N3O4
chebi:87380				butyl octanoate		PSXNDMJWRZYVTM-UHFFFAOYSA-N	n-Butyl octanoate	Butyl caprylate	butyl octanoate	n-Butylcaprylate	C12H24O2	200.31780	InChI=1S/C12H24O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h3-11H2,1-2H3	CCCCCCCC(=O)OCCCC		chebi:87657		cas	589-75-3;	;agr	IND500596477;	;reaxys	1762103;	;formula	C12H24O2
chebi:96828				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		430.545	InChI=1S/C22H34N6O3/c1-17-12-27(18(2)15-29)22(30)7-5-9-28-20(11-24-25-28)16-31-21(17)14-26(3)13-19-6-4-8-23-10-19/h4,6,8,10-11,17-18,21,29H,5,7,9,12-16H2,1-3H3/t17-,18+,21-/m0/s1	BVMGYWBUQYFDAA-UEXGIBASSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CN=CC=C3)[C@H](C)CO	C22H34N6O3		chebi:24995		lincs	LSM-8207;	;formula	C22H34N6O3
chebi:114719				4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(1-piperidinylsulfonyl)phenyl]benzamide		489.631	ZWLIOLNWONUVEB-UHFFFAOYSA-N	C28H31N3O3S	InChI=1S/C28H31N3O3S/c32-28(29-26-12-14-27(15-13-26)35(33,34)31-17-4-1-5-18-31)24-10-8-22(9-11-24)20-30-19-16-23-6-2-3-7-25(23)21-30/h2-3,6-15H,1,4-5,16-21H2,(H,29,32)	C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)CN4CCC5=CC=CC=C5C4				lincs	LSM-26181;	;formula	C28H31N3O3S
chebi:110626				N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C25H33N3O4/c1-17-14-27(3)18(2)16-32-22-12-11-20(26-24(29)19-9-7-6-8-10-19)13-21(22)25(30)28(4)15-23(17)31-5/h6-13,17-18,23H,14-16H2,1-5H3,(H,26,29)/t17-,18+,23+/m0/s1	GJRFAEJZYRRRGG-YZZKKUAISA-N	439.548	C25H33N3O4	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-22071;	;formula	C25H33N3O4
chebi:67061				lysophosphatidylcholine 22:0		579.42636	LPC(22:0)	LPC 22:0	LysoPC22:0	C30H62NO7P	LysoPC(22:0)	lysophosphatidylcholine(22:0)	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]		chebi:60479		formula	C30H62NO7P
chebi:34671				Deoxycorticosterone acetate		Percotol	CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1	372.499	VPGRYOFKCNULNK-ACXQXYJUSA-N	21-Acetoxypregn-4-ene-3,20-dione	Deoxycorticosterone acetate	C23H32O4				cas	56-47-3;	;kegg	C14554	D03698;	;formula	C23H32O4
chebi:82662				DH334		505.87600	[Br-].CCCC[n+]1ccc2c(c1-c1ccccc1Cl)n(Cc1ccccc1)c1ccccc21	MABQGZCUZBRXEX-UHFFFAOYSA-M	C28H26BrClN2	DH 334	InChI=1S/C28H26ClN2.BrH/c1-2-3-18-30-19-17-23-22-13-8-10-16-26(22)31(20-21-11-5-4-6-12-21)28(23)27(30)24-14-7-9-15-25(24)29;/h4-17,19H,2-3,18,20H2,1H3;1H/q+1;/p-1	DH-334	9-benzyl-2-butyl-1-(2-chlorophenyl)-9H-beta-carbolin-2-ium bromide				pmid	17622795;	;formula	C28H26BrClN2
chebi:84560				dihydrogen 4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate		VQWMTLRMWBTVLK-DEIGWAEKSA-N	C19H37N3O17P2	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](OP(O)(=O)OCCCN)O[C@@H]1CO	dihydrogen 4-O-(N-acetyl-alpha-D-glucosaminylphospho)-N-acetyl-alpha-D-glucosaminyl 3-aminopropyl phosphate	dihydrogen 4-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosylphospho)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl 3-aminopropyl phosphate	InChI=1S/C19H37N3O17P2/c1-8(25)21-12-15(28)14(27)10(6-23)35-18(12)39-41(32,33)37-17-11(7-24)36-19(13(16(17)29)22-9(2)26)38-40(30,31)34-5-3-4-20/h10-19,23-24,27-29H,3-7,20H2,1-2H3,(H,21,25)(H,22,26)(H,30,31)(H,32,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-/m1/s1	641.45450				pmid	25383107;	;formula	C19H37N3O17P2
chebi:59569				(R)-clenbuterol hydrochloride		(1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol hydrochloride	(-)-clenbuterol hydrochloride	313.65100	InChI=1S/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H/t10-;/m0./s1	C12H19Cl3N2O	Cl.CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1	(R)-(-)-clenbuterol hydrochloride	OPXKTCUYRHXSBK-PPHPATTJSA-N		chebi:31410		beilstein	9368591;	;formula	C12H19Cl3N2O
chebi:50250				(4R,7S)-7-isopropyl-4-methyloxepan-2-one		GGAXPLCKKANQED-BDAKNGLRSA-N	(4R-trans)-4-methyl-7-(1-methylethyl)-2-oxepanone	(4R-trans)-7-isopropyl-4-methyloxepan-2-one	(4R,7S)-7-isopropyl-4-methyloxepan-2-one	(4R,7S)-4-methyl-7-(propan-2-yl)oxepan-2-one	Mentholactone	(4R,7S)-4-Methyl-7-(1-methylethyl)-2-Oxepanone	C10H18O2	InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1	(4R,7S)-4-methyl-7-(1-methylethyl)oxepan-2-one	(4R,7S)-4-methyl-7-(1-methylethyl)-2-oxepanone	C[C@@H]1CC[C@H](OC(=O)C1)C(C)C	170.24870		chebi:50243		cas	68330-67-6;	;beilstein	4840659;	;kegg	C18027;	;formula	C10H18O2
chebi:10105				Zapoterin		470.513	C[C@@]12C[C@H](O)[C@@H]3[C@@]4(C)C=CC(=O)OC(C)(C)[C@@H]4CC(=O)[C@@]3(C)[C@]11O[C@@H]1C(=O)O[C@H]2c1ccoc1	Zapoterin	InChI=1S/C26H30O8/c1-22(2)15-10-16(28)25(5)18(23(15,3)8-6-17(29)33-22)14(27)11-24(4)19(13-7-9-31-12-13)32-21(30)20-26(24,25)34-20/h6-9,12,14-15,18-20,27H,10-11H2,1-5H3/t14-,15-,18+,19-,20+,23-,24-,25+,26+/m0/s1	C26H30O8	OZGKITZRRFNYRV-CHALWBKJSA-N				cas	23885-43-0;	;kegg	C08788;	;knapsack	C00003736;	;formula	C26H30O8
chebi:9215		chebi:45551		spectinomycin		Antibiotic 2233wp	spectinomycinum	espectinomicina	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O	spectinomycin	UNFWWIHTNXNPBV-WXKVUWSESA-N	spectinomycine	C14H24N2O7	InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1	(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one	332.34960		chebi:3992	chebi:59780		wikipedia	Spectinomycin;	;lincs	LSM-5298;	;kegg	D08526	C02078;	;hmdb	HMDB15055;	;formula	332.34960	C14H24N2O7;	;drugbank	DB00919;	;cas	1695-77-8;	;patent	WO2005041984	US4203903;	;pdbechem	SCM;	;pmid	23847609	24503209	23183436	24402501	24020122;	;reaxys	2171701
chebi:72708				cis-dihomoaconitic acid		(Z)-dihomoaconitic acid	(1Z)-pent-1-ene-1,2,5-tricarboxylic acid	202.16140	InChI=1S/C8H10O6/c9-6(10)3-1-2-5(8(13)14)4-7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)/b5-4-	C8H10O6	(Z)-1,2,5-pent-1-enetricarboxylic acid	WXZASCSXAMHFCX-PLNGDYQASA-N	OC(=O)CCC\\C(=C\\C(O)=O)C(O)=O		chebi:27093		metacyc	CPD-153;	;formula	C8H10O6;	;reaxys	21144463
chebi:103082				2-[(2R,4aR,12aR)-8-[[(3,5-dimethylanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		InChI=1S/C26H31N3O6/c1-15-9-16(2)11-18(10-15)28-26(32)27-17-5-8-22-20(12-17)25(31)29(3)21-7-6-19(13-24(30)33-4)35-23(21)14-34-22/h5,8-12,19,21,23H,6-7,13-14H2,1-4H3,(H2,27,28,32)/t19-,21-,23+/m1/s1	ANPNCKARMDTJMY-LSWJPFSZSA-N	481.542	CC1=CC(=CC(=C1)NC(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@@H](O4)CC(=O)OC)N(C3=O)C)C	C26H31N3O6				lincs	LSM-14427;	;formula	C26H31N3O6
chebi:131177				5-(3-bromophenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine		InChI=1S/C14H9BrN6S2/c1-21-14(18-19-20-21)23-13-11-10(6-22-12(11)16-7-17-13)8-3-2-4-9(15)5-8/h2-7H,1H3	C14H9BrN6S2	CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC(=CC=C4)Br	405.298	ISHUIJPLAGGONA-UHFFFAOYSA-N		chebi:35683		lincs	LSM-2143;	;formula	C14H9BrN6S2
chebi:17482		chebi:13093	chebi:21259	chebi:6205		L-cystathionine		222.26314	L-Cystathionine	(2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid	ILRYLPWNYFXEMH-WHFBIAKZSA-N	N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O	InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1	L-(+)-Cystathionine	S-(beta-amino-beta-carboxyethyl)homocysteine	(R)-S-(2-amino-2-carboxyethyl)-L-Homocysteine	C7H14N2O4S	L-cystathionine		chebi:17755		wikipedia	Cystathionine;	;cas	56-88-2;	;kegg	C02291;	;hmdb	HMDB00099;	;formula	C7H14N2O4S;	;metacyc	CYSTATHIONINE;	;pmid	1025897;	;knapsack	C00007498;	;reaxys	2331423
chebi:62014				cis-tetradec-3-enoyl-CoA		975.87400	InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h13-14,22-24,28-30,34,45-46H,4-12,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b14-13-/t24-,28-,29-,30+,34-/m1/s1	C35H60N7O17P3S	CCCCCCCCCC\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	SSOCUKXLUZQJHU-AOVQAXKGSA-N	(Z)-tetradec-3-enoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3Z)-tetradec-11-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	cis-tetradec-3-enoyl-coenzyme A	(Z)-tetradec-3-enoyl-coenzyme A		chebi:26900	chebi:85348		formula	C35H60N7O17P3S
chebi:61734				lipid IIA(3-)		1533.81300	4-amino-4-deoxy-beta-L-arabinopyranosyl 2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphonato-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-alpha-D-glucopyranosyl phosphate	TYGQMXOPLFWYPM-ISFHUDAKSA-K	InChI=1S/C73H139N3O26P2/c1-5-9-13-17-21-25-29-33-37-41-52(78)45-59(82)75-63-69(98-61(84)47-54(80)43-39-35-31-27-23-19-15-11-7-3)66(87)58(97-72(63)101-104(92,93)102-73-67(88)65(86)56(74)50-94-73)51-95-71-64(76-60(83)46-53(79)42-38-34-30-26-22-18-14-10-6-2)70(68(57(49-77)96-71)100-103(89,90)91)99-62(85)48-55(81)44-40-36-32-28-24-20-16-12-8-4/h52-58,63-73,77-81,86-88H,5-51,74H2,1-4H3,(H,75,82)(H,76,83)(H,92,93)(H2,89,90,91)/p-3/t52-,53-,54-,55-,56+,57-,58-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-/m1/s1	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])(=O)O[C@H]1OC[C@H](N)[C@H](O)[C@H]1O	C73H136N3O26P2		chebi:60086		pmid	11535604	10788469;	;formula	C73H136N3O26P2
chebi:62364				alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-Glcp		N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-beta-D-glucose	InChI=1S/C26H45NO20/c1-6-12(32)16(36)19(39)25(41-6)47-22-21(46-24-11(27-7(2)31)15(35)13(33)8(3-28)43-24)14(34)9(4-29)44-26(22)45-20-10(5-30)42-23(40)18(38)17(20)37/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25-,26-/m0/s1	DKMKTGYNNHUIAK-JLWVKAFHSA-N	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	C26H45NO20	691.63020	GalNAca1-3(Fuca1-2)Galb1-4Glcb	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4Glcbeta	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-Glc				pmid	8212667	19443021	25568069;	;formula	C26H45NO20
chebi:76477				(3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoyl-CoA(4-)		(R)-3-OH-C36:5(omega-3)-CoA(4-)	(R)-3-hydroxy-(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-coenzyme A(4-)	InChI=1S/C57H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,43-46,50-52,56,65,68-69H,4,7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t45-,46-,50-,51-,52+,56-/m1/s1	D-3-hydroxy-(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA(4-)	OWCSYUWJRXXMQT-KBHDNHGZSA-J	(R)-3-hydroxy-(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriaconta-21,24,27,30,33-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	1288.36300	(3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoyl-coenzyme A(4-)	(3R)-hydroxy-(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA	C57H92N7O18P3S		chebi:84948	chebi:57319	chebi:65102		formula	C57H92N7O18P3S
chebi:128725				(2R)-2-[(4S,5R)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO	QSEJYNGOCYTBNI-UZINWLIJSA-N	499.667	C27H37N3O4S	InChI=1S/C27H37N3O4S/c1-20-16-30(21(2)19-31)35(32,33)27-13-12-23(22-9-5-4-6-10-22)15-25(27)34-26(20)18-29(3)17-24-11-7-8-14-28-24/h7-9,11-15,20-21,26,31H,4-6,10,16-19H2,1-3H3/t20-,21+,26-/m0/s1				lincs	LSM-40279;	;formula	C27H37N3O4S
chebi:77551				trans-2-heptadecenoyl-CoA(4-)		CCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-heptadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	1013.92400	trans-2-heptadecenoyl-CoA	InChI=1S/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h17-18,25-27,31-33,37,48-49H,4-16,19-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-4/b18-17+/t27-,31-,32-,33+,37-/m1/s1	C38H62N7O17P3S	(E)-2-heptadecenoyl-CoA(4-)	YDHQUKOTPYJJSE-WSFAOELFSA-J	(E)-2-heptadecenoyl-coenzyme A(4-)	trans-2-heptadecenoyl-coenzyme A(4-)		chebi:58856	chebi:77331		pmid	16020546;	;formula	C38H62N7O17P3S
chebi:85963				1,2-dioleoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine		InChI=1S/C43H82NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3,(H,47,48)/b21-19-,22-20-/t41-/m1/s1	772.08680	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-N,N-dimethylethanolamine	PE-NMe2(18:1(9Z)/18:1(9Z))	PE-NMe2(18:1/18:1)	1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine-N,N-dimethyl	(9R,20Z)-6-hydroxy-2-methyl-6,12-dioxo-5,7,11-trioxa-2-aza-6lambda(5)-phosphanonacos-20-en-9-yl (9Z)-octadec-9-enoate	DMPE(18:1(9Z)/18:1(9Z))	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC	C43H82NO8P	XHPZRQBHFOVLEJ-UNUIOPIBSA-N		chebi:64595		hmdb	HMDB10564;	;pmid	12431977	15927961;	;formula	C43H82NO8P;	;lipid_maps_instance	LMGP02010326
chebi:127676				1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-1-propanone		400.493	JZJDAFMFJLEAEU-OPYAIIAOSA-N	CCC(=O)N1[C@@H]2CN(C3=CC=CC=C3[C@@H]2[C@H]1CO)S(=O)(=O)C4=CC=CC=C4C	InChI=1S/C21H24N2O4S/c1-3-20(25)23-17-12-22(28(26,27)19-11-7-4-8-14(19)2)16-10-6-5-9-15(16)21(17)18(23)13-24/h4-11,17-18,21,24H,3,12-13H2,1-2H3/t17-,18-,21+/m1/s1	C21H24N2O4S				lincs	LSM-39233;	;formula	C21H24N2O4S
chebi:97384				(2S,3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile		C19H16N2O4	NUSFKYNBTAYYBW-IIDMSEBBSA-N	InChI=1S/C19H16N2O4/c20-9-14-18(12-4-2-1-3-5-12)15(10-22)21(14)19(23)13-6-7-16-17(8-13)25-11-24-16/h1-8,14-15,18,22H,10-11H2/t14-,15-,18-/m1/s1	336.342	C1OC2=C(O1)C=C(C=C2)C(=O)N3[C@@H]([C@@H]([C@H]3C#N)C4=CC=CC=C4)CO				lincs	LSM-8763;	;formula	C19H16N2O4
chebi:116073				N-[[5-(4-methyl-3-nitrophenyl)-2-furanyl]methylideneamino]-2-(4-morpholinyl)acetamide		InChI=1S/C18H20N4O5/c1-13-2-3-14(10-16(13)22(24)25)17-5-4-15(27-17)11-19-20-18(23)12-21-6-8-26-9-7-21/h2-5,10-11H,6-9,12H2,1H3,(H,20,23)	CC1=C(C=C(C=C1)C2=CC=C(O2)C=NNC(=O)CN3CCOCC3)[N+](=O)[O-]	KOSIRPOFLSHMNW-UHFFFAOYSA-N	372.376	C18H20N4O5				lincs	LSM-27529;	;formula	C18H20N4O5
chebi:127894				(6R,7R,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		338.444	C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CNCC(=O)N4[C@@H]3CO	XPSHGEXNPFHUTP-QKNQBKEWSA-N	InChI=1S/C21H26N2O2/c24-14-19-21(18-12-22-13-20(25)23(18)19)17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h8-11,15,18-19,21-22,24H,1-5,12-14H2/t18-,19+,21+/m0/s1	C21H26N2O2				lincs	LSM-39450;	;formula	C21H26N2O2
chebi:57782				cortisol 21-sulfate(1-)		JOVLCJDINAUYJW-VWUMJDOOSA-M	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COS([O-])(=O)=O	C21H29O8S	InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/p-1/t14-,15-,16-,18+,19-,20-,21-/m0/s1	cortisol 21-sulfate anion	11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl sulfate	441.51500		chebi:59696		beilstein	5182572;	;formula	C21H29O8S
chebi:60522		chebi:83196		phosphatidylglycerol phosphate(3-)		C8H11O13P2R2	a phosphatidylglycerol phosphate	OC(COP([O-])([O-])=O)COP([O-])(=O)OCC(COC([*])=O)OC([*])=O		chebi:83195		formula	C8H11O13P2R2
chebi:110488				2-[(1R,3R,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		447.526	InChI=1S/C23H33N3O6/c1-30-9-8-24-21(28)12-16-11-18-17-10-15(26-23(29)25-14-4-2-3-5-14)6-7-19(17)32-22(18)20(13-27)31-16/h6-7,10,14,16,18,20,22,27H,2-5,8-9,11-13H2,1H3,(H,24,28)(H2,25,26,29)/t16-,18-,20-,22+/m1/s1	VPKMSVVJWJDGNW-ZLLBNUPZSA-N	C23H33N3O6	COCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCC4				lincs	LSM-21935;	;formula	C23H33N3O6
chebi:104475				N-[(5R,6R,9S)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C26H33N3O8S/c1-16-12-29(25(30)18-6-9-21-23(10-18)37-15-36-21)17(2)14-35-22-11-19(27-38(5,32)33)7-8-20(22)26(31)28(3)13-24(16)34-4/h6-11,16-17,24,27H,12-15H2,1-5H3/t16-,17+,24+/m1/s1	C26H33N3O8S	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4	JZGYUICVYOVPMO-KCYKTTMJSA-N	547.623		chebi:24995		lincs	LSM-15839;	;formula	C26H33N3O8S
chebi:124613				4-[[[(2R,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C26H35N3O5	FJGZHPFXFFYSRN-YTZAWJCFSA-N	InChI=1S/C26H35N3O5/c1-17-13-29(18(2)16-30)25(31)22-12-21(27(3)4)10-11-23(22)34-24(17)15-28(5)14-19-6-8-20(9-7-19)26(32)33/h6-12,17-18,24,30H,13-16H2,1-5H3,(H,32,33)/t17-,18+,24+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@@H](C)CO	469.574		chebi:22723		lincs	LSM-36055;	;formula	C26H35N3O5
chebi:90325				(2R)-2-\{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl\}hexacosanoic acid		MA	WWEODMHVYDWORP-ITYZNTMUSA-N	InChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-30-34-38-45-51-57-63-69-75-82(85(87)88)83(86)76-70-64-58-52-46-41-40-44-50-56-62-68-74-81-78-80(81)73-67-61-55-49-43-37-33-29-28-31-35-39-47-53-59-65-71-77-84(89-4)79(3)72-66-60-54-48-42-36-32-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)/t79?,80?,81?,82-,83-,84?/m1/s1	C(CC(C(CCCCCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCC[C@@H](O)[C@H](C(=O)O)CCCCCCCCCCCCCCCCCCCCCCCC)C1)OC)C)CCCCCCCCCCCCCCCC	(2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid	1254.244	C85H168O4		chebi:24654	chebi:25438		pmid	26466957;	;formula	C85H168O4
chebi:61530				ADP-L-glycero-beta-D-manno-heptose		InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17-/m0/s1	KMSFWBYFWSKGGR-DTBZDYEHSA-N	619.36770	adenine 5'-[3-(L-glycero-beta-D-manno-heptopyranosyl) dihydrogen diphosphate]	C17H27N5O16P2	[H][C@@]1(O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO		chebi:15915		patent	EP2017281;	;reaxys	8818074;	;formula	C17H27N5O16P2
chebi:91207				2',3'-dideoxyadenosine		D2A	NSC-98700	DDA	235.243	Dideoxyadenosine	ddAdo	[(2S,5R)-5-(6-amino-9H-purin-9-yl)oxolan-2-yl]methanol	WVXRAFOPTSTNLL-NKWVEPMBSA-N	NC=1N=CN=C2C1N=CN2[C@@H]3O[C@H](CO)CC3	InChI=1S/C10H13N5O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h4-7,16H,1-3H2,(H2,11,12,13)/t6-,7+/m0/s1	C10H13N5O2	NSC 98700		chebi:22260	chebi:48442		beilstein	619924;	;cas	4097-22-7;	;pmid	25257826	24387203;	;formula	C10H13N5O2;	;reaxys	619924
chebi:129582				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		C33H39N5O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)CC5=CC=NC=C5)[C@@H](C)CO	NHCHRXXZNQAEEO-UDKTZTBJSA-N	569.695	InChI=1S/C33H39N5O4/c1-22-17-38(23(2)21-39)33(41)28-16-26(35-32(40)15-25-19-37(4)29-8-6-5-7-27(25)29)9-10-30(28)42-31(22)20-36(3)18-24-11-13-34-14-12-24/h5-14,16,19,22-23,31,39H,15,17-18,20-21H2,1-4H3,(H,35,40)/t22-,23+,31+/m1/s1				lincs	LSM-41133;	;formula	C33H39N5O4
chebi:36596				dimethyl carbonate		carbonic acid, dimethyl ester	IEJIGPNLZYLLBP-UHFFFAOYSA-N	dimethyl carbonate	methyl carbonate	DMC	COC(=O)OC	C3H6O3	InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3	90.07794		chebi:46722		wikipedia	Dimethyl_carbonate;	;cas	616-38-6;	;hmdb	HMDB29580;	;formula	C3H6O3;	;gmelin	164288;	;beilstein	635821;	;pmid	22301882	19932022	22953780	23178034	11233818	21516311	18792036	11933258	21307820	21531395;	;reaxys	635821
chebi:93143				2-chloro-N-(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide		C14H16ClN3O2S	InChI=1S/C14H16ClN3O2S/c1-2-10-16-13-12(8-5-3-4-6-9(8)21-13)14(20)18(10)17-11(19)7-15/h2-7H2,1H3,(H,17,19)	325.815	CCC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1NC(=O)CCl	CUVDDEYCMGFIJT-UHFFFAOYSA-N				lincs	LSM-3456;	;formula	C14H16ClN3O2S
chebi:106223				(2R)-2-[(4S,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C27H34N2O7S	InChI=1S/C27H34N2O7S/c1-19-14-29(20(2)17-30)37(31,32)27-10-8-21(6-5-11-33-4)12-25(27)36-26(19)16-28(3)15-22-7-9-23-24(13-22)35-18-34-23/h7-10,12-13,19-20,26,30H,11,14-18H2,1-4H3/t19-,20+,26+/m0/s1	RYIFWOIJOZENBD-OUDXUNEISA-N	530.635	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO				lincs	LSM-17584;	;formula	C27H34N2O7S
chebi:32497				thioacetamide		InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)	Thiacetamide	ethanethioamide	Thioacetimidic acid	CC(N)=S	YUKQRDCYNOVPGJ-UHFFFAOYSA-N	TAA	75.13384	methylthioamide	Thioactamide	Acetothioamide	C2H5NS	acetic acid thioamide				wikipedia	Thioacetamide;	;beilstein	506006;	;kegg	C19302;	;formula	C2H5NS;	;cas	62-55-5;	;pmid	21733883	21733084	21647311	21699073	20138653	21489598	21749370	21455425	20534638	20931291	21182490;	;reaxys	506006
chebi:45906		chebi:9363	chebi:45904		suramin		Belganyl	FIAFUQMPZJWCLV-UHFFFAOYSA-N	1297.28594	8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFONIC ACID	Cc1ccc(cc1NC(=O)c1cccc(NC(=O)Nc2cccc(c2)C(=O)Nc2cc(ccc2C)C(=O)Nc2ccc(c3cc(cc(c23)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)c1)C(=O)Nc1ccc(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O	8,8'-{carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]}dinaphthalene-1,3,5-trisulfonic acid	Naphuride	C51H40N6O23S6	Suramin	Naganol	InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)		chebi:36336		cas	145-63-1;	;lincs	LSM-5775;	;kegg	C07974;	;formula	1297.28594	C51H40N6O23S6;	;beilstein	8185304	3230873;	;drugbank	DB04786;	;pdbechem	SVR
chebi:100649				LSM-12023		CC(=O)N1[C@@H]2CN3C(=CC=C(C3=O)C=CC4=CC=CC=C4)[C@H]1[C@H]([C@@H]2CO)C(=O)N(C)C	InChI=1S/C24H27N3O4/c1-15(29)27-20-13-26-19(22(27)21(18(20)14-28)24(31)25(2)3)12-11-17(23(26)30)10-9-16-7-5-4-6-8-16/h4-12,18,20-22,28H,13-14H2,1-3H3/t18-,20-,21+,22+/m1/s1	C24H27N3O4	SFMBZXLPYFCTAU-YJMBLLCNSA-N	421.490		chebi:46770		lincs	LSM-12023;	;formula	C24H27N3O4
chebi:99248				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		573.703	InChI=1S/C29H39N3O7S/c1-37-24-7-10-26(11-8-24)40(35,36)32-18-23(33)19-38-20-28-27(32)12-9-25(39-28)15-29(34)30-22-13-14-31(17-22)16-21-5-3-2-4-6-21/h2-8,10-11,22-23,25,27-28,33H,9,12-20H2,1H3,(H,30,34)/t22-,23-,25-,27+,28-/m0/s1	C29H39N3O7S	IXXIZSABFJAVRH-MHSKHUKVSA-N	COC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)N[C@H]4CCN(C4)CC5=CC=CC=C5)O		chebi:35358		lincs	LSM-10627;	;formula	C29H39N3O7S
chebi:85680				1,2-dioleoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion		XHPZRQBHFOVLEJ-UNUIOPIBSA-N	InChI=1S/C43H82NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3,(H,47,48)/b21-19-,22-20-/t41-/m1/s1	772.08680	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-N,N-dimethylethanolamine	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH+](C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion	C43H82NO8P	(2R)-2,3-bis{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(dimethylazaniumyl)ethyl phosphate		chebi:64572		pmid	12431977	15927961;	;formula	C43H82NO8P
chebi:92923				(1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester		SZLZWPPUNLXJEA-LAFLMMDJSA-N	C35H42N2O9	InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/t20-,24+,26-,29-,31+,34+/m1/s1	CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C=CC6=CC(=C(C(=C6)OC)OC)OC	634.717				lincs	LSM-3170;	;formula	C35H42N2O9
chebi:66057				hyperxanthone C		CC(=C)C(O)Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12	2,3,6,8-tetrahydroxy-1-(2-hydroxy-3-methylbut-3-en-1-yl)-9H-xanthen-9-one	InChI=1S/C18H16O7/c1-7(2)10(20)5-9-15-14(6-12(22)17(9)23)25-13-4-8(19)3-11(21)16(13)18(15)24/h3-4,6,10,19-23H,1,5H2,2H3	GONMHOQVFDWXLV-UHFFFAOYSA-N	C18H16O7	344.31540		chebi:51149	chebi:35681		pmid	15568778;	;formula	C18H16O7;	;reaxys	11309674
chebi:118958				N-[2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]cyclohexanecarboxamide		C22H34N2O5S	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)C3CCCCC3	438.583	InChI=1S/C22H34N2O5S/c1-16-7-10-19(11-8-16)30(27,28)24-20-12-9-18(29-21(20)15-25)13-14-23-22(26)17-5-3-2-4-6-17/h7-8,10-11,17-18,20-21,24-25H,2-6,9,12-15H2,1H3,(H,23,26)/t18-,20-,21+/m0/s1	DVSDZAFRLPIFCS-SESVDKBCSA-N				lincs	LSM-30407;	;formula	C22H34N2O5S
chebi:109299				acetic acid [4-[(1-oxo-2-phenylethyl)amino]phenyl] ester		QEXMAYMATHBQRP-UHFFFAOYSA-N	269.296	InChI=1S/C16H15NO3/c1-12(18)20-15-9-7-14(8-10-15)17-16(19)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,19)	CC(=O)OC1=CC=C(C=C1)NC(=O)CC2=CC=CC=C2	C16H15NO3		chebi:36054		lincs	LSM-20697;	;formula	C16H15NO3
chebi:65568				calotropone		InChI=1S/C28H36O6/c1-17(29)27(32)13-14-28(33)21-10-9-19-15-20(30)11-12-25(19,2)22(21)16-23(26(27,28)3)34-24(31)18-7-5-4-6-8-18/h4-9,20-23,30,32-33H,10-16H2,1-3H3/t20-,21+,22-,23+,25-,26+,27+,28-/m0/s1	3beta,14beta,17-trihydroxy-20-oxo-17alpha-pregn-5-en-12beta-yl benzoate	12beta-O-benzoyl-3beta,14beta,17beta-trihydroxypregnane-20-one	468.58180	C28H36O6	(3beta,12beta,14beta,17alpha)-3,14,17-trihydroxy-20-oxopregn-5-en-12-yl benzoate	12beta-benzoyloxy-3beta,14beta,17beta-trihydroxypregnane-20-one	LFDIXHMYXFFMFD-QQYZDZQSSA-N	[H][C@]12C[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@@](O)(CC[C@]3(O)[C@]1([H])CC=C1C[C@@H](O)CC[C@]21C)C(C)=O		chebi:36054	chebi:36836	chebi:36885		reaxys	18872733;	;formula	C28H36O6;	;pmid	19052526
chebi:117829				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		561.735	InChI=1S/C29H43N3O6S/c1-20-9-12-25(13-10-20)39(35,36)31-24-11-14-27-26(16-24)29(34)32(22(3)19-33)18-21(2)28(17-30-5)37-15-7-6-8-23(4)38-27/h9-14,16,21-23,28,30-31,33H,6-8,15,17-19H2,1-5H3/t21-,22-,23+,28-/m1/s1	SKZBTEBCBLPBIZ-SQVYLTPJSA-N	C29H43N3O6S	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-29278;	;formula	C29H43N3O6S
chebi:28770		chebi:362	chebi:18715		norlaudanosoline		Tetrahydropapaveroline	(R,S)-Norlaudanosoline	InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2	287.31052	Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1O	1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol	Norlaudanosoline	C16H17NO4	ABXZOXDTHTTZJW-UHFFFAOYSA-N				beilstein	313061;	;cas	4747-99-3;	;kegg	C06350;	;formula	C16H17NO4
chebi:114607				4,6-dimethyl-2-(methylthio)-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-5-one		LGAGNAHUEANJLO-UHFFFAOYSA-N	C7H12N4OS	200.263	InChI=1S/C7H12N4OS/c1-10-4-5(11(2)7(10)12)9-6(8-4)13-3/h4-5H,1-3H3,(H,8,9)	CN1C2C(N=C(N2)SC)N(C1=O)C				lincs	LSM-26069;	;formula	C7H12N4OS
chebi:125971				1-[(1S,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone		InChI=1S/C25H24N2O4S/c28-17-23-25-20-13-7-8-14-21(20)26(24(29)15-18-9-3-1-4-10-18)16-22(25)27(23)32(30,31)19-11-5-2-6-12-19/h1-14,22-23,25,28H,15-17H2/t22-,23-,25+/m1/s1	448.536	JVDZBXYYJOYVHG-OYRHQHFDSA-N	C25H24N2O4S	C1[C@@H]2[C@@H]([C@H](N2S(=O)(=O)C3=CC=CC=C3)CO)C4=CC=CC=C4N1C(=O)CC5=CC=CC=C5				lincs	LSM-37538;	;formula	C25H24N2O4S
chebi:111330				2,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]-1-cyclopentanone		InChI=1S/C21H20O5/c1-25-19-11-13(3-7-17(19)22)9-15-5-6-16(21(15)24)10-14-4-8-18(23)20(12-14)26-2/h3-4,7-12,22-23H,5-6H2,1-2H3	COC1=C(C=CC(=C1)C=C2CCC(=CC3=CC(=C(C=C3)O)OC)C2=O)O	NZSRSKNDCCSSGY-UHFFFAOYSA-N	352.381	C21H20O5		chebi:51683		lincs	LSM-22786;	;formula	C21H20O5
chebi:102376				1-cyclohexyl-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea		381.467	RNIDAHWWXILMTD-BRWVUGGUSA-N	InChI=1S/C19H31N3O5/c23-13-17-16(21-19(25)20-14-4-2-1-3-5-14)7-6-15(27-17)12-18(24)22-8-10-26-11-9-22/h6-7,14-17,23H,1-5,8-13H2,(H2,20,21,25)/t15-,16-,17-/m1/s1	C1CCC(CC1)NC(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)N3CCOCC3	C19H31N3O5				lincs	LSM-13727;	;formula	C19H31N3O5
chebi:98818				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-(dimethylamino)acetamide		InChI=1S/C23H33N3O5/c1-25(2)13-21(28)24-15-6-7-19-17(10-15)18-11-16(30-20(14-27)23(18)31-19)12-22(29)26-8-4-3-5-9-26/h6-7,10,16,18,20,23,27H,3-5,8-9,11-14H2,1-2H3,(H,24,28)/t16-,18+,20+,23-/m1/s1	431.526	C23H33N3O5	MRLAOALNSBFOMY-MRKDIWJRSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)N4CCCCC4		chebi:22475		lincs	LSM-10197;	;formula	C23H33N3O5
chebi:124600				1-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CNC)[C@H](C)CO	508.534	InChI=1S/C25H31F3N4O4/c1-15-13-32(16(2)14-33)23(34)11-17-10-20(8-9-21(17)36-22(15)12-29-3)31-24(35)30-19-6-4-18(5-7-19)25(26,27)28/h4-10,15-16,22,29,33H,11-14H2,1-3H3,(H2,30,31,35)/t15-,16-,22+/m1/s1	C25H31F3N4O4	NMJAJKSBHFWFOJ-MCFFVMPBSA-N				lincs	LSM-36042;	;formula	C25H31F3N4O4
chebi:38798				flubendiamide		InChI=1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)	N(2)-[1,1-dimethyl-2-(methylsulfonyl)ethyl]-3-iodo-N(1)-{2-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl}benzene-1,2-dicarboxamide	C23H22F7IN2O4S	N(2)-[1,1-dimethyl-2-(methylsulfonyl)ethyl]-3-iodo-N(1)-{2-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl}phthalamide	flubendiamide	Cc1cc(ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O)C(F)(C(F)(F)F)C(F)(F)F	ZGNITFSDLCMLGI-UHFFFAOYSA-N	682.39115				cas	272451-65-7;	;kegg	C18520;	;formula	C23H22F7IN2O4S
chebi:100125				[(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-morpholinyl)methanone		563.710	C31H37N3O5S	InChI=1S/C31H37N3O5S/c1-31(2,3)40(37)34-20-23-19-25(30(36)33-13-16-39-17-14-33)32-29(28(23)26(34)12-15-35)22-9-7-8-21(18-22)24-10-5-6-11-27(24)38-4/h5-11,18-19,26,35H,12-17,20H2,1-4H3/t26-,40-/m1/s1	BNSXJPHXNABYAG-ZCQGCHJCSA-N	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC=C4OC)C(=O)N5CCOCC5				lincs	LSM-11504;	;formula	C31H37N3O5S
chebi:101228				LSM-12596		C30H35FN2O3	InChI=1S/C30H35FN2O3/c1-21-16-33(22(2)19-34)30(35)28-14-7-6-13-27(28)26-12-5-4-10-24(26)20-36-29(21)18-32(3)17-23-9-8-11-25(31)15-23/h4-15,21-22,29,34H,16-20H2,1-3H3/t21-,22-,29-/m0/s1	ZIZYGTWNPVBARE-SYZUXVNWSA-N	490.610	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC(=CC=C4)F)[C@@H](C)CO				lincs	LSM-12596;	;formula	C30H35FN2O3
chebi:104274				N-[(5R,6R,9S)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		InChI=1S/C26H40N4O5/c1-17-13-30(24(31)15-28(3)4)18(2)16-35-22-12-20(27-25(32)19-8-7-9-19)10-11-21(22)26(33)29(5)14-23(17)34-6/h10-12,17-19,23H,7-9,13-16H2,1-6H3,(H,27,32)/t17-,18+,23+/m1/s1	C26H40N4O5	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	OGUHNRNBJHRPNW-STSQHVNTSA-N	488.621		chebi:24995		lincs	LSM-15639;	;formula	C26H40N4O5
chebi:78862				tetracosapentaenoic acid		tetracosapentaenoic acids		chebi:26208	chebi:59202	chebi:27283		
chebi:102007				2-[(1S,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		MZNDQAVBBCTOIA-CLKGCZJISA-N	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CN=CC=C5	527.567	InChI=1S/C26H26FN3O6S/c27-17-3-6-20(7-4-17)37(33,34)30-18-5-8-23-21(10-18)22-11-19(35-24(15-31)26(22)36-23)12-25(32)29-14-16-2-1-9-28-13-16/h1-10,13,19,22,24,26,30-31H,11-12,14-15H2,(H,29,32)/t19-,22-,24-,26+/m0/s1	C26H26FN3O6S		chebi:35358		lincs	LSM-13368;	;formula	C26H26FN3O6S
chebi:50212				pizotifen		295.44278	C19H21NS	Pizotyline	FIADGNVRKBPQEU-UHFFFAOYSA-N	pizotifene	CN1CCC(CC1)=C1c2ccccc2CCc2sccc12	pizotifenum	4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidine	pizotifeno	pizotifen	InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3				wikipedia	Pizotifen;	;beilstein	753534;	;lincs	LSM-3695;	;kegg	D05523;	;formula	C19H21NS;	;cas	15574-96-6;	;patent	US3272826	BE636717;	;reaxys	753534
chebi:128059				N'-(2-aminophenyl)-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4	ZJSZSWKNFIYZAP-RXWODINSSA-N	C42H59N5O6	729.949	InChI=1S/C42H59N5O6/c1-30-26-47(31(2)29-48)42(51)35-25-34(44-40(49)20-9-6-10-21-41(50)45-37-19-12-11-18-36(37)43)22-23-38(35)53-32(3)15-13-14-24-52-39(30)28-46(4)27-33-16-7-5-8-17-33/h5,7-8,11-12,16-19,22-23,25,30-32,39,48H,6,9-10,13-15,20-21,24,26-29,43H2,1-4H3,(H,44,49)(H,45,50)/t30-,31-,32+,39+/m0/s1		chebi:24995		lincs	LSM-39615;	;formula	C42H59N5O6
chebi:57350				3-oxopimeloyl-CoA(5-)		918.63000	InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t16-,21-,22-,23+,27-/m1/s1	C28H39N7O20P3S	KJXFOFKTZDJLMQ-UYRKPTJQSA-I	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxylato-3-oxohexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	3-oxopimeloyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC([O-])=O				formula	C28H39N7O20P3S
chebi:118484				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[[1-oxo-3-(1-piperidinyl)propyl]amino]ethyl]-3-oxanyl]-4-oxanecarboxamide		C22H39N3O5	InChI=1S/C22H39N3O5/c26-16-20-19(24-22(28)17-8-14-29-15-9-17)5-4-18(30-20)6-10-23-21(27)7-13-25-11-2-1-3-12-25/h17-20,26H,1-16H2,(H,23,27)(H,24,28)/t18-,19-,20+/m1/s1	RBLWVJQIFCDULU-AQNXPRMDSA-N	C1CCN(CC1)CCC(=O)NCC[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3CCOCC3	425.563				lincs	LSM-29933;	;formula	C22H39N3O5
chebi:39489				N-(\{4'-[(1-benzofuran-2-ylcarbonyl)amino]biphenyl-4-yl\}sulfonyl)-L-valine		InChI=1S/C26H24N2O6S/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1	N-({4'-[(1-benzofuran-2-ylcarbonyl)amino]biphenyl-4-yl}sulfonyl)-L-valine	492.54464	HJFONKSERLWIGE-DEOSSOPVSA-N	[H]OC(=O)[C@@]([H])(N([H])S(=O)(=O)c1c([H])c([H])c(c([H])c1[H])-c1c([H])c([H])c(N([H])C(=O)c2oc3c([H])c([H])c([H])c([H])c3c2[H])c([H])c1[H])C([H])(C([H])([H])[H])C([H])([H])[H]	C26H24N2O6S	N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL-4-YL}SULFONYL)-L-VALINE		chebi:29347	chebi:35358		pdbechem	033;	;formula	C26H24N2O6S
chebi:38703				isopropyl salicylate		YEULQIJMIOWCHB-UHFFFAOYSA-N	propan-2-yl 2-hydroxybenzoate	InChI=1S/C10H12O3/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7,11H,1-2H3	180.20050	1-methylethyl 2-hydroxybenzoate	Salicylic acid, isopropyl ester	C10H12O3	Isopropyl o-hydroxybenzoate	Iso-propyl salicylate	CC(C)OC(=O)c1ccccc1O		chebi:36054		beilstein	2615569;	;cas	607-85-2;	;pmid	1650428	19996699;	;formula	C10H12O3;	;reaxys	2615569
chebi:123839				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	C28H44F3N3O5	IUWUHICBQVKRRR-HSGJQSDISA-N	InChI=1S/C28H44F3N3O5/c1-19-16-34(20(2)18-35)27(37)23-15-22(32(4)5)10-11-24(23)39-21(3)9-7-8-14-38-25(19)17-33(6)26(36)12-13-28(29,30)31/h10-11,15,19-21,25,35H,7-9,12-14,16-18H2,1-6H3/t19-,20-,21+,25+/m1/s1	559.662		chebi:24995		lincs	LSM-35281;	;formula	C28H44F3N3O5
chebi:118941				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-(2-pyridinyl)acetamide		C20H28N4O4	KPQAGDNSAAOMGS-SQNIBIBYSA-N	CN1CCN(CC1)C(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3	388.461	InChI=1S/C20H28N4O4/c1-23-8-10-24(11-9-23)20(27)13-16-5-6-17(18(14-25)28-16)22-19(26)12-15-4-2-3-7-21-15/h2-7,16-18,25H,8-14H2,1H3,(H,22,26)/t16-,17+,18+/m1/s1				lincs	LSM-30390;	;formula	C20H28N4O4
chebi:66282				TMC-89B		SCVCWUHUBWSKHS-VJUMYARRSA-N	CC(C)CC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)C1(CO)CO1	N-[(2S)-3-amino-2-methyl-3-oxopropanoyl]-L-threonyl-N-{1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl}-L-threoninamide	488.53190	C21H36N4O9	InChI=1S/C21H36N4O9/c1-9(2)6-13(16(29)21(7-26)8-34-21)23-19(32)14(11(4)27)25-20(33)15(12(5)28)24-18(31)10(3)17(22)30/h9-15,26-28H,6-8H2,1-5H3,(H2,22,30)(H,23,32)(H,24,31)(H,25,33)/t10-,11+,12+,13?,14-,15-,21?/m0/s1		chebi:32955	chebi:35779	chebi:15734	chebi:35681	chebi:17087		pmid	11099231;	;formula	C21H36N4O9
chebi:82751				cholesteryl arachidonate		cholest-5-en-3beta-yl (5Z,8Z,11Z,14Z-icosatetraenoate)	673.10510	cholesteryl (5Z,8Z,11Z,14Z-eicosatetraenoate)	CE(20:4(5Z,8Z,11Z,14Z))	cholest-5-en-3beta-yl (5Z,8Z,11Z,14Z-eicosatetraenoate)	(3beta)-cholest-5-en-3-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	20:4 Cholesteryl ester	cholesterol arachidonate	InChI=1S/C47H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,20-21,28,37-38,40-44H,7-10,13,16,19,22-27,29-36H2,1-6H3/b12-11-,15-14-,18-17-,21-20-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C	IMXSFYNMSOULQS-BEDFLICRSA-N	CE(20:4)	C47H76O2		chebi:132006		hmdb	HMDB06726;	;formula	C47H76O2;	;lipid_maps_instance	LMST01020014;	;cas	604-34-2;	;pmid	18768875	12605870	12083928	7213606	9020103;	;reaxys	2343317
chebi:117165				[4-amino-3-(4-methylphenyl)-2-sulfanylidene-5-thiazolyl]-(4-morpholinyl)methanone		DYGKDHWVWSAGOQ-UHFFFAOYSA-N	CC1=CC=C(C=C1)N2C(=C(SC2=S)C(=O)N3CCOCC3)N	335.447	C15H17N3O2S2	InChI=1S/C15H17N3O2S2/c1-10-2-4-11(5-3-10)18-13(16)12(22-15(18)21)14(19)17-6-8-20-9-7-17/h2-5H,6-9,16H2,1H3				lincs	LSM-28614;	;formula	C15H17N3O2S2
chebi:128246				N-[(2R,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	BPHDJJLUUFUQJF-IZVMNLJQSA-N	542.711	C30H46N4O5	InChI=1S/C30H46N4O5/c1-20-17-34(21(2)19-35)29(37)25-16-24(31-28(36)22-10-6-4-7-11-22)14-15-26(25)39-27(20)18-33(3)30(38)32-23-12-8-5-9-13-23/h14-16,20-23,27,35H,4-13,17-19H2,1-3H3,(H,31,36)(H,32,38)/t20-,21-,27-/m0/s1				lincs	LSM-39801;	;formula	C30H46N4O5
chebi:105640				3-(4-oxo-1H-quinazolin-2-yl)propanoic acid (3,5-dimethyl-4-isoxazolyl)methyl ester		C17H17N3O4	CC1=C(C(=NO1)C)COC(=O)CCC2=NC(=O)C3=CC=CC=C3N2	IDGYRSFKQKXVHU-UHFFFAOYSA-N	327.335	InChI=1S/C17H17N3O4/c1-10-13(11(2)24-20-10)9-23-16(21)8-7-15-18-14-6-4-3-5-12(14)17(22)19-15/h3-6H,7-9H2,1-2H3,(H,18,19,22)				lincs	LSM-17003;	;formula	C17H17N3O4
chebi:57847				UDP-N-acetyl-D-galactosamine(2-)		UDP-N-acetyl-D-galactosamine dianion	605.33780	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	uridine 5'-[3-(2-acetamido-2-deoxy-D-galactopyranosyl) diphosphate]	UDP-N-acetyl-D-galactosamine	C17H25N3O17P2	InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11+,12-,13-,14-,15-,16?/m1/s1	LFTYTUAZOPRMMI-LDDHHVEYSA-L				beilstein	8530450;	;formula	C17H25N3O17P2
chebi:39122				(-)-trans-(S)-allethrin		InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17+/m0/s1	(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	ZCVAOQKBXKSDMS-BHYGNILZSA-N	CC(C)=C[C@H]1[C@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C	C19H26O3	(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	302.40794		chebi:39120		beilstein	3214673;	;formula	C19H26O3
chebi:98218				N-[(2R,4aS,12aS)-2-[2-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide		CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6	UWMJOJNRDSZDAZ-XQBUTSBISA-N	C34H36F2N4O5	InChI=1S/C34H36F2N4O5/c1-39-29-11-9-25(17-32(41)37-24-13-14-40(19-24)18-21-5-3-2-4-6-21)45-31(29)20-44-30-12-8-23(16-26(30)34(39)43)38-33(42)22-7-10-27(35)28(36)15-22/h2-8,10,12,15-16,24-25,29,31H,9,11,13-14,17-20H2,1H3,(H,37,41)(H,38,42)/t24-,25+,29-,31+/m0/s1	618.672				lincs	LSM-9597;	;formula	C34H36F2N4O5
chebi:66082				interiotherin A		504.52780	InChI=1S/C29H28O8/c1-15-10-18-11-20-25(35-13-33-20)27(31-3)22(18)23-19(12-21-26(28(23)32-4)36-14-34-21)24(16(15)2)37-29(30)17-8-6-5-7-9-17/h5-9,11-12,15-16,24H,10,13-14H2,1-4H3/t15-,16-,24+/m0/s1	C29H28O8	(-)-interiotherin A	Cycloocta(1,2-f:3,4-f')bis(1,3)benzodioxol-5-ol, 5,6,7,8-tetrahydro-13,14-dimethoxy-6,7-dimethyl-, benzoate(5R,6S,7S,13aS)	MBGKPRSARHEFAG-CCHLGUQTSA-N	COc1c2OCOc2cc2C[C@H](C)[C@H](C)[C@@H](OC(=O)c3ccccc3)c3cc4OCOc4c(OC)c3-c12		chebi:35618	chebi:36054		cas	181701-06-4;	;reaxys	9303748;	;formula	C29H28O8;	;pmid	15844922	22993989	16238330	8946749	22906629	11402723	12350139
chebi:73432				beta-D-galactosyl-N-(dodecanoyl)sphingosine		IYCYEZLMOLRFAN-XSXRAWBPSA-N	InChI=1S/C36H69NO8/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(28-44-36-35(43)34(42)33(41)31(27-38)45-36)37-32(40)26-24-22-20-17-12-10-8-6-4-2/h23,25,29-31,33-36,38-39,41-43H,3-22,24,26-28H2,1-2H3,(H,37,40)/b25-23+/t29-,30+,31+,33-,34-,35+,36+/m0/s1	C12 beta-GalCer	C12-beta-galactosyl ceramide	beta-GalCer (C12)	C36H69NO8	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC	643.93500	beta-GalCer (C12:0)	1-O-beta-D-galactopyranosyl-N-(dodecanoyl)sphingosine	N-[(2S,3S,4E)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]dodecanamide		chebi:18390		pmid	24076636	21666690;	;formula	C36H69NO8;	;reaxys	12618572
chebi:70015				comazaphilone F		InChI=1S/C22H26O8/c1-5-6-13-8-12-9-16(22(3,27)20(25)14(12)10-29-13)30-21(26)17-11(2)7-15(23)18(24)19(17)28-4/h7-8,16,23-24,27H,5-6,9-10H2,1-4H3/t16-,22-/m1/s1	CCCC1=CC2=C(CO1)C(=O)[C@](C)(O)[C@@H](C2)OC(=O)c1c(C)cc(O)c(O)c1OC	418.43700	C22H26O8	rel-(6R,7R)-7-hydroxy-7-methyl-8-oxo-3-propyl-5,6,7,8-tetrahydro-1H-isochromen-6-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate	YEZGTQVFNLLEEE-OPAMFIHVSA-N		chebi:35618	chebi:36054	chebi:26878		reaxys	21312869;	;formula	C22H26O8;	;pmid	21226488
chebi:18924				(1->3)-beta-D-xylan		1,3beta-D-xylan		chebi:37166		kegg	C00938
chebi:42478				ethidium		QTANTQQOYSUMLC-UHFFFAOYSA-O	C21H20N3	314.40372	ethidium cation	CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12	ETHIDIUM	homidium	InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1	3,8-diamino-5-ethyl-6-phenylphenanthridinium				cas	3546-21-2;	;beilstein	3627183;	;pdbechem	ET;	;gmelin	981639;	;formula	C21H20N3
chebi:122546				1-[(4R,7R,8S)-5-[cyclohexyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C28H44N4O5/c1-6-14-29-28(35)30-22-12-13-24-23(15-22)27(34)31(4)17-25(36-5)19(2)16-32(20(3)18-37-24)26(33)21-10-8-7-9-11-21/h12-13,15,19-21,25H,6-11,14,16-18H2,1-5H3,(H2,29,30,35)/t19-,20-,25-/m1/s1	VUNNIGMMXHQHNM-UMEGOILYSA-N	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCCCC3)C	C28H44N4O5	516.674		chebi:24995		lincs	LSM-33989;	;formula	C28H44N4O5
chebi:45320				(1R)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol		[H]Oc1c([H])c([H])c2c(c1[H])C([H])([H])C([H])([H])N(c1c([H])c([H])c([H])c([H])c1[H])[C@]2([H])c1c([H])c([H])c(OC([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c1[H]	(1R)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol	InChI=1S/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2/t28-/m1/s1	2-PHENYL-1-[4-(2-PIPERIDIN-1-YL-ETHOXY)-PHENYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL	C28H32N2O2	428.56596	FMWVCTJKLAVRPB-MUUNZHRXSA-N				pdbechem	PTI;	;formula	C28H32N2O2
chebi:74758				aclacinomycin T hydrochloride		C30H36ClNO10	MA 144T1 HCl	MA 144T1 hydrochloride	aklavin HCl	doxypyrromycin hydrochloride	doxypyrromycin HCl	1-deoxypyrromycin HCl	antibiotic MA 144T1 hydrochloride	rhodosaminyl-aklavinone HCl	606.06100	Cl.CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC	KTSRCTOUNGGQEI-RHYYRQJGSA-N	InChI=1S/C30H35NO10.ClH/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32;/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3;1H/t13-,17-,19-,20-,24-,25+,30+;/m0./s1	aclacinomycin T HCl	aklavine HCl	1-deoxypyrromycin hydrochloride	aklavin hydrochloride	rhodosaminyl-aklavinone hydrochloride	aklavine hydrochloride	antibiotic MA 144T1 HCl				formula	C30H36ClNO10
chebi:58370				dTTP(3-)		dTTP(3-)	InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1	C10H14N2O14P3	Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O2)c(=O)[nH]c1=O	dTTP trianion	NHVNXKFIZYSCEB-XLPZGREQSA-K	479.14440				beilstein	4284328;	;formula	C10H14N2O14P3
chebi:84742				beta-D-galactosyl-N-(tricosanoyl)sphingosine		CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	SJGWLQDELUWRDA-QTCBHHMSSA-N	InChI=1S/C47H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-43(51)48-40(39-55-47-46(54)45(53)44(52)42(38-49)56-47)41(50)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,40-42,44-47,49-50,52-54H,3-33,35,37-39H2,1-2H3,(H,48,51)/b36-34+/t40-,41+,42+,44-,45-,46+,47+/m0/s1	N-(tricosanoyl)-1-beta-galactosyl-sphing-4-enine	798.22730	GalCer(d18:1/23:0)	N-[(2S,3R,4E)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]tricosanamide	C47H91NO8		chebi:18390		formula	C47H91NO8;	;lipid_maps_instance	LMSP0501AC17
chebi:63128				IlePsi(CH2CH2)Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		1581.71920	(2R,5R,6S)-5-amino-2,6-dimethyloctanoylglycyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	AJXCGTDBFQFAQU-RWMZETHSSA-N	C69H112N16O26	InChI=1S/C69H112N16O26/c1-5-35(2)40(72)18-16-36(3)60(100)74-30-52(91)80-46(28-38-12-7-6-8-13-38)66(106)82-42(19-17-39(29-71)110-69-59(99)58(98)57(97)48(34-86)111-69)62(102)76-32-50(89)78-44(21-24-54(93)94)64(104)81-43(20-23-49(73)88)63(103)77-33-53(92)85-27-11-15-47(85)67(107)83-41(14-9-10-26-70)61(101)75-31-51(90)79-45(22-25-55(95)96)65(105)84-56(37(4)87)68(108)109/h6-8,12-13,35-37,39-48,56-59,69,86-87,97-99H,5,9-11,14-34,70-72H2,1-4H3,(H2,73,88)(H,74,100)(H,75,101)(H,76,102)(H,77,103)(H,78,89)(H,79,90)(H,80,91)(H,81,104)(H,82,106)(H,83,107)(H,84,105)(H,93,94)(H,95,96)(H,108,109)/t35-,36+,37+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48+,56-,57-,58-,59+,69+/m0/s1	IlePsi(CH2CH2)AlaGlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr	CC[C@H](C)[C@H](N)CC[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O		chebi:24396		pmid	21766871;	;formula	C69H112N16O26
chebi:101952				2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide		C22H27N3O6S	SKMIIEGWSYGYOW-HLAWJBBLSA-N	461.533	InChI=1S/C22H27N3O6S/c1-30-17-2-5-19(6-3-17)32(28,29)25-20-7-4-18(31-21(20)15-26)14-22(27)24-13-10-16-8-11-23-12-9-16/h2-9,11-12,18,20-21,25-26H,10,13-15H2,1H3,(H,24,27)/t18-,20+,21-/m1/s1	COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCCC3=CC=NC=C3		chebi:35358		lincs	LSM-13313;	;formula	C22H27N3O6S
chebi:89				(-)-camphene		(-)-Comphene	(1S,4R)-2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane	136.23404	InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1	(1S,4R)-camphene	CRPUJAZIXJMDBK-BDAKNGLRSA-N	l-camphene	(1S,4R)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane	(-)-Camphene	C10H16	(1S)-2,2-dimethyl-3-methylenebicyclo(2.2.1)heptane	CC1(C)[C@H]2CC[C@H](C2)C1=C		chebi:3830		cas	5794-04-7;	;kegg	C06305;	;metacyc	CPD-4921;	;formula	C10H16;	;reaxys	2204256
chebi:78493				organic trisulfide		S3R2	[*]SSS[*]	organic trisulfides	96.19500				formula	S3R2
chebi:86444				1-octadecyl-2-[(13Z,16Z)-docosadienoyl]-sn-glycero-3-phosphocholine		UIDFMPCXGKSHLC-UTCVCSSLSA-N	CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\\C=C/C\\C=C/CCCCC	828.23620	InChI=1S/C48H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,47H,6-13,15,17-19,21,23-46H2,1-5H3/b16-14-,22-20-/t47-/m1/s1	(2R)-2-{[(13Z,16Z)-docosa-13,16-dienoyl]oxy}-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(O-18:0/22:2(13Z,16Z))	C48H94NO7P		chebi:36702	chebi:72348		formula	C48H94NO7P;	;lipid_maps_instance	LMGP01020214
chebi:102083				LSM-13443		C32H38N2O4	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H](C)C4=CC=CC=C4)[C@H](C)CO	VTQGPDBOURHJNB-HTWFIQDWSA-N	514.656	InChI=1S/C32H38N2O4/c1-22-18-34(23(2)20-35)32(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-38-30(22)19-33(4)31(36)24(3)25-12-6-5-7-13-25/h5-17,22-24,30,35H,18-21H2,1-4H3/t22-,23-,24+,30-/m1/s1		chebi:22160		lincs	LSM-13443;	;formula	C32H38N2O4
chebi:118052				2-[(2S,3R,6S)-3-[[anilino(oxo)methyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridinylmethyl)acetamide		396.440	C1=CC=C(C=C1)NC(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC=CC=N3	InChI=1S/C21H24N4O4/c26-14-19-18(25-21(28)24-15-6-2-1-3-7-15)10-9-17(29-19)12-20(27)23-13-16-8-4-5-11-22-16/h1-11,17-19,26H,12-14H2,(H,23,27)(H2,24,25,28)/t17-,18-,19-/m1/s1	C21H24N4O4	UTHIGKUIGCKQQD-GUDVDZBRSA-N				lincs	LSM-29501;	;formula	C21H24N4O4
chebi:6101				Kalbreclasine		OC[C@H]1O[C@@H](O[C@H]2C=C3[C@@H](NC(=O)c4c(O)c5OCOc5cc34)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	C20H23NO12	Kalbreclasine	InChI=1S/C20H23NO12/c22-3-9-13(24)16(27)17(28)20(33-9)32-7-2-6-5-1-8-18(31-4-30-8)14(25)10(5)19(29)21-11(6)15(26)12(7)23/h1-2,7,9,11-13,15-17,20,22-28H,3-4H2,(H,21,29)/t7-,9+,11+,12+,13+,15-,16-,17+,20+/m0/s1	469.397	SHDYPIISBMIEEN-IVALFBGTSA-N				cas	98900-01-7;	;kegg	C08529;	;knapsack	C00001573;	;formula	C20H23NO12
chebi:48571				(S)-gamma-valerolactone		C5H8O2	(S)-(-)-gamma-valerolactone	(-)-gamma-valerolactone	(-)-(S)-5-methyl-2-oxotetrahydrofuran	(5S)-5-methyldihydrofuran-2(3H)-one	100.11582	C[C@H]1CCC(=O)O1	InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3/t4-/m0/s1	GAEKPEKOJKCEMS-BYPYZUCNSA-N	(-)-(S)-gamma-valerolactone		chebi:48569		beilstein	3536337	80421;	;formula	C5H8O2
chebi:116077				4-[(3-chlorophenyl)-oxomethyl]-1-methyl-2-pyrrolecarboxaldehyde oxime		C13H11ClN2O2	CN1C=C(C=C1C=NO)C(=O)C2=CC(=CC=C2)Cl	VPULOGSWHHBAOC-UHFFFAOYSA-N	InChI=1S/C13H11ClN2O2/c1-16-8-10(6-12(16)7-15-18)13(17)9-3-2-4-11(14)5-9/h2-8,18H,1H3	262.692		chebi:76224		lincs	LSM-27533;	;formula	C13H11ClN2O2
chebi:28350		chebi:20285	chebi:1763		4-(2-amino-5-hydroxyphenyl)-2,4-dioxobutanoic acid		4-(2-Amino-5-hydroxyphenyl)-2,4-dioxobutanoate	C10H9NO5	Nc1ccc(O)cc1C(=O)CC(=O)C(O)=O	4-(2-amino-5-hydroxyphenyl)-2,4-dioxobutanoate	223.183	MISPYSDHCLFNAO-UHFFFAOYSA-N	InChI=1S/C10H9NO5/c11-7-2-1-5(12)3-6(7)8(13)4-9(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)		chebi:35951		kegg	C05652;	;formula	C10H9NO5
chebi:118952				N-[(2R,3S,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide		C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCC2=CC=CC=C2F)CO)NC(=O)C3=NC=CN=C3	MINIXHYBIVPWCS-HFTRVMKXSA-N	C20H23FN4O4	InChI=1S/C20H23FN4O4/c21-15-4-2-1-3-13(15)10-24-19(27)9-14-5-6-16(18(12-26)29-14)25-20(28)17-11-22-7-8-23-17/h1-4,7-8,11,14,16,18,26H,5-6,9-10,12H2,(H,24,27)(H,25,28)/t14-,16+,18+/m1/s1	402.420				lincs	LSM-30401;	;formula	C20H23FN4O4
chebi:61				(+)-trans-Pulegol		C[C@@H]1CCC([C@@H](O)C1)=C(C)C	154.250	JGVWYJDASSSGEK-SCZZXKLOSA-N	C10H18O	(+)-trans-Pulegol	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8,10-11H,4-6H2,1-3H3/t8-,10+/m1/s1				kegg	C02484;	;formula	C10H18O
chebi:6555				Lucidin omega-methyl ether		OBAYLECORSQIQW-UHFFFAOYSA-N	C16H12O5	InChI=1S/C16H12O5/c1-21-7-11-12(17)6-10-13(16(11)20)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,17,20H,7H2,1H3	COCc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O	284.264	Lucidin omega-methyl ether	2-(Methoxymethyl)-1,3-dihydroxyanthraquinone		chebi:37484		cas	79560-36-4;	;kegg	C10370;	;knapsack	C00002839;	;formula	C16H12O5
chebi:66822				onosmin B		C16H17NO2	COC(=O)c1ccccc1NCc1ccc(C)cc1	255.31170	YBTJTIATNGZKEJ-UHFFFAOYSA-N	InChI=1S/C16H17NO2/c1-12-7-9-13(10-8-12)11-17-15-6-4-3-5-14(15)16(18)19-2/h3-10,17H,11H2,1-2H3	methyl 2-[(4-methylbenzyl)amino]benzoate		chebi:36054		pmid	16079517;	;formula	C16H17NO2;	;reaxys	10075408
chebi:116565				3-butyl-10-phenylpyrimido[4,5-b]quinoline-2,4-dione		KQDKCMGRJYFVSD-UHFFFAOYSA-N	InChI=1S/C21H19N3O2/c1-2-3-13-23-20(25)17-14-15-9-7-8-12-18(15)24(19(17)22-21(23)26)16-10-5-4-6-11-16/h4-12,14H,2-3,13H2,1H3	C21H19N3O2	345.395	CCCCN1C(=O)C2=CC3=CC=CC=C3N(C2=NC1=O)C4=CC=CC=C4				lincs	LSM-28020;	;formula	C21H19N3O2
chebi:33079				biphenylene		C12H8	c1ccc-2c(c1)-c1ccccc-21	biphenylene	diphenylene	1,1'-biphenylene	IFVTZJHWGZSXFD-UHFFFAOYSA-N	152.19192	dibenzocyclobutadiene	cyclobutadibenzene	InChI=1S/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H				cas	259-79-0;	;beilstein	1853759;	;gmelin	27400;	;formula	C12H8
chebi:85329				UDP-4-dehydro-6-deoxy-alpha-D-glucose(2-)		C15H20N2O16P2	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O	uridine 5'-[3-(6-deoxy-alpha-D-xylo-hexopyranosyl-4-ulose) diphosphate]	InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1	DDWGQQADOIMFOI-JPHISPRKSA-L	UDP-4-dehydro-6-deoxy-alpha-D-glucose	546.27170		chebi:57810		reaxys	26171703;	;formula	C15H20N2O16P2;	;metacyc	CPD-663
chebi:45405				(3S)-3-(\{(2S)-2-[5-tert-butyl-3-\{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino\}-2-oxopyrazin-1(2H)-yl]butanoyl\}amino)-5-[hexyl(methyl)amino]-4-oxopentanoate		574.69254	3-(2-{5-TERT-BUTYL-3-[(4-METHYL-FURAZAN-3-YLMETHYL)-AMINO]-2-OXO-2H-PYRAZIN-1-YL}-BUTYRYLAMINO)-5-(HEXYL-METHYL-AMINO)-4-OXO-PENTANOIC ACID ANION	(3S)-3-({(2S)-2-[5-tert-butyl-3-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-2-oxopyrazin-1(2H)-yl]butanoyl}amino)-5-[hexyl(methyl)amino]-4-oxopentanoate	C28H44N7O6	[H]N(c1nc(c([H])n(c1=O)[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([O-])=O)C([H])([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])c1nonc1C([H])([H])[H]	InChI=1S/C28H45N7O6/c1-8-10-11-12-13-34(7)16-22(36)19(14-24(37)38)30-26(39)21(9-2)35-17-23(28(4,5)6)31-25(27(35)40)29-15-20-18(3)32-41-33-20/h17,19,21H,8-16H2,1-7H3,(H,29,31)(H,30,39)(H,37,38)/p-1/t19-,21-/m0/s1	XIMITGPWYYFUQF-FPOVZHCZSA-M		chebi:35757		pdbechem	PZN;	;formula	C28H44N7O6
chebi:84093				3-(benzyloxy)-3-oxopropanoic acid		2-benzyloxycarbonylacetic acid	C10H10O4	OC(=O)CC(=O)OCc1ccccc1	InChI=1S/C10H10O4/c11-9(12)6-10(13)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)	mono-benzyl malonate	3-(benzyloxy)-3-oxopropanoic acid	194.18400	benzyl hydrogen malonate	monobenzyl malonate	CFLAHQSWDKNWPW-UHFFFAOYSA-N	benzyl hemimalonate		chebi:36244	chebi:90628		cas	40204-26-0;	;hmdb	HMDB59721;	;reaxys	1960418;	;formula	C10H10O4
chebi:93905				2-(2-hydroxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]-1,2-dihydroquinazolin-4-one		ITUAJYCECRCYJL-UHFFFAOYSA-N	InChI=1S/C23H21N3O3/c1-15(16-11-13-17(29-2)14-12-16)25-26-22(19-8-4-6-10-21(19)27)24-20-9-5-3-7-18(20)23(26)28/h3-14,22,24,27H,1-2H3	C23H21N3O3	CC(=NN1C(NC2=CC=CC=C2C1=O)C3=CC=CC=C3O)C4=CC=C(C=C4)OC	387.432				lincs	LSM-4483;	;formula	C23H21N3O3
chebi:81526				Endrin		ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@@H]4C[C@H](C5OC45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl	DFBKLUNHFCTMDC-QINJUESRSA-N	C12H8Cl6O	380.90900	InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3-,4-,5+,6?,7?,10-,11-/m0/s1				cas	72-20-8;	;kegg	C18124;	;formula	C12H8Cl6O
chebi:101640				(2S,3S,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		C19H22N2O	C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3C#N)CO	InChI=1S/C19H22N2O/c20-12-17-19(18(13-22)21-17)16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h8-11,14,17-19,21-22H,1-5,13H2/t17-,18-,19+/m1/s1	ANDSQWRABKLSGR-QRVBRYPASA-N	294.391				lincs	LSM-13003;	;formula	C19H22N2O
chebi:64296				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man		alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp	OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannose	InChI=1S/C24H42O21/c25-1-5-10(30)14(34)18(21(38)39-5)43-23-20(16(36)12(32)7(3-27)41-23)45-24-19(15(35)11(31)8(4-28)42-24)44-22-17(37)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-/m1/s1	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose	RVKKLZMEZUGKOE-YCPSAUHXSA-N	666.57770	C24H42O21		chebi:59249		reaxys	1614218;	;formula	C24H42O21;	;pmid	18788729
chebi:98221				N-[2-[(2S,5S,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide		ABKGFAHRWOKBSI-VDGAXYAQSA-N	421.506	C1CCC(CC1)C(=O)NCC[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3F	InChI=1S/C22H32FN3O4/c23-17-8-4-5-9-18(17)25-22(29)26-19-11-10-16(30-20(19)14-27)12-13-24-21(28)15-6-2-1-3-7-15/h4-5,8-9,15-16,19-20,27H,1-3,6-7,10-14H2,(H,24,28)(H2,25,26,29)/t16-,19-,20-/m0/s1	C22H32FN3O4				lincs	LSM-9600;	;formula	C22H32FN3O4
chebi:63921				2-butoxyethanol		ethylene glycol butyl ether	n-butoxyethanol	2-hydroxyethyl n-butyl ether	CCCCOCCO	butyl glycol	C6H14O2	POAOYUHQDCAZBD-UHFFFAOYSA-N	ethylene glycol mono-n-butyl ether	118.17420	ethylene glycol monobutyl ether	BuOCH2CH2OH	butyl oxitol	O-butyl ethylene glycol	InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3	butyl cellosolve	2-butoxyethanol	3-oxa-1-heptanol	butoxyethanol	glycol butyl ether		chebi:15734	chebi:25698		wikipedia	2-Butoxyethanol;	;kegg	C19355;	;hmdb	HMDB31327;	;formula	C6H14O2;	;cas	111-76-2;	;patent	US2448767;	;pmid	15371241	15705494	22330932	9372852;	;reaxys	1732511
chebi:90540				N(2)-[3-methoxy-4-(morpholin-4-yl)phenyl]-N(4)-(quinolin-3-yl)pyrimidine-2,4-diamine		C24H24N6O2	InChI=1S/C24H24N6O2/c1-31-22-15-18(6-7-21(22)30-10-12-32-13-11-30)28-24-25-9-8-23(29-24)27-19-14-17-4-2-3-5-20(17)26-16-19/h2-9,14-16H,10-13H2,1H3,(H2,25,27,28,29)	428.487	LNEPMZDEABTAPY-UHFFFAOYSA-N	N(2)-[3-methoxy-4-(morpholin-4-yl)phenyl]-N(4)-(quinolin-3-yl)pyrimidine-2,4-diamine	C1=CN=C(N=C1NC=2C=C3C=CC=CC3=NC2)NC4=CC=C(N5CCOCC5)C(=C4)OC		chebi:25235		pdbechem	01P;	;pmid	21414779;	;formula	C24H24N6O2;	;reaxys	21376854
chebi:110757				2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		RZEAXGTWPWCQSI-OHUGHZGNSA-N	483.601	InChI=1S/C27H37N3O5/c1-19-14-30(15-21-9-7-6-8-10-21)20(2)17-35-24-13-22(28-26(31)18-33-4)11-12-23(24)27(32)29(3)16-25(19)34-5/h6-13,19-20,25H,14-18H2,1-5H3,(H,28,31)/t19-,20+,25-/m1/s1	C27H37N3O5	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3		chebi:24995		lincs	LSM-22201;	;formula	C27H37N3O5
chebi:119841				7-(3-methoxypropyl)-3-(phenylmethyl)-8-(3-thiophenyl)purine-2,6-dione		396.465	QQVGDCDFDWZVKR-UHFFFAOYSA-N	C20H20N4O3S	InChI=1S/C20H20N4O3S/c1-27-10-5-9-23-16-18(21-17(23)15-8-11-28-13-15)24(20(26)22-19(16)25)12-14-6-3-2-4-7-14/h2-4,6-8,11,13H,5,9-10,12H2,1H3,(H,22,25,26)	COCCCN1C2=C(N=C1C3=CSC=C3)N(C(=O)NC2=O)CC4=CC=CC=C4				lincs	LSM-31285;	;formula	C20H20N4O3S
chebi:111356				1-(2,5-dimethoxyphenyl)sulfonyl-4-(phenylmethyl)piperazine		FUJCDSZTDSDGBB-UHFFFAOYSA-N	376.472	InChI=1S/C19H24N2O4S/c1-24-17-8-9-18(25-2)19(14-17)26(22,23)21-12-10-20(11-13-21)15-16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3	COC1=CC(=C(C=C1)OC)S(=O)(=O)N2CCN(CC2)CC3=CC=CC=C3	C19H24N2O4S		chebi:35358		lincs	LSM-22812;	;formula	C19H24N2O4S
chebi:52547				5,15-dihydroxyporphyrin		342.35080	Oc1c2ccc(cc3ccc([nH]3)c(O)c3ccc(cc4ccc1[nH]4)n3)n2	InChI=1S/C20H14N4O2/c25-19-15-5-1-11(21-15)9-12-2-6-17(22-12)20(26)18-8-4-14(24-18)10-13-3-7-16(19)23-13/h1-10,21,24-26H/b11-9-,12-9-,13-10-,14-10-,19-15+,19-16+,20-17+,20-18+	porphyrin-5,15-diol	HHNOFPUVHHXYNE-MCPZTIHVSA-N	C20H14N4O2	5,15-dihydroxyporphine				formula	C20H14N4O2
chebi:79822				21-Fluoro-11beta,17-dihydroxy-6alpha-methylpregn-4-ene-3,20-dione		InChI=1S/C22H31FO4/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h9,12,14-15,17,19,25,27H,4-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1	21-Fluoro-11beta,17-dihydroxy-6alpha-methylprogesterone	AQKQDPGSWSFRHL-PJHHCJLFSA-N	378.47750	C22H31FO4	C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12				kegg	C15320;	;formula	C22H31FO4
chebi:91884				4-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide		C22H21N3O2S	CC1=CC=C(C=C1)C2CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=CC=C4	391.488	MBSCPVGGCCNQCY-UHFFFAOYSA-N	InChI=1S/C22H21N3O2S/c1-16-7-9-18(10-8-16)22-15-21(17-5-3-2-4-6-17)24-25(22)19-11-13-20(14-12-19)28(23,26)27/h2-14,22H,15H2,1H3,(H2,23,26,27)		chebi:35358		lincs	LSM-1819;	;formula	C22H21N3O2S
chebi:128706				[(1S)-1-(hydroxymethyl)-7-methoxy-1',9-dimethyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-(4-oxanyl)methanone		C23H31N3O4	CN1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)C5CCOCC5	JNZYEAMSUYTPKA-LJQANCHMSA-N	InChI=1S/C23H31N3O4/c1-24-12-23(13-24)14-26(22(28)15-6-8-30-9-7-15)19(11-27)21-20(23)17-5-4-16(29-3)10-18(17)25(21)2/h4-5,10,15,19,27H,6-9,11-14H2,1-3H3/t19-/m1/s1	413.511				lincs	LSM-40260;	;formula	C23H31N3O4
chebi:132366				methyl 3,4-dihydroxybenzoate		3,4-dihydroxybenzoic acid methyl ester	C8H8O4	168.147	methyl 3,4-dihydroxybenzoate	C(=O)(C1=CC(=C(C=C1)O)O)OC	methyl protocatechuate	MDHB	CUFLZUDASVUNOE-UHFFFAOYSA-N	InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3	protocatechuic acid, methyl ester		chebi:25248		cas	2150-43-8;	;pmid	24849190	26749820	25807175	25172742	25006494	25539472	24629974	23861072	25722684	25456844	24684761;	;formula	C8H8O4;	;reaxys	1637939
chebi:25956				9,10-phenanthrenediyl bissulfate		[O-]S(=O)(=O)Oc1c(OS([O-])(=O)=O)c2ccccc2c2ccccc12	phenanthrene-9,10-dihydrodiolsulfate conjugate	InChI=1S/C14H10O8S2/c15-23(16,17)21-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)22-24(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/p-2	C14H8O8S2	9,10-phenanthryl-disulfate	WTIHMYOACRETPQ-UHFFFAOYSA-L	phenanthrene-9,10-diyl bissulfate	368.34052		chebi:25958		um-bbd_compid	c0530;	;formula	C14H8O8S2
chebi:123877				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		XOTYHNIEAMYTDW-IIYDPXPESA-N	399.507	C18H29N3O5S	InChI=1S/C18H29N3O5S/c1-12-10-21(13(2)11-22)18(23)8-14-7-15(20-27(4,24)25)5-6-16(14)26-17(12)9-19-3/h5-7,12-13,17,19-20,22H,8-11H2,1-4H3/t12-,13+,17-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CNC)[C@@H](C)CO		chebi:35358		lincs	LSM-35319;	;formula	C18H29N3O5S
chebi:43393				2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide		C17H19N3O6S3	6-[N-(3-HYDROXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE	2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide	457.54738		chebi:35358		pdbechem	INQ;	;formula	C17H19N3O6S3
chebi:101899				LSM-13260		CN1[C@@H]2CN3C(=O)C=CC=C3[C@H]1[C@H]([C@@H]2CO)C(=O)NCC4CC4	InChI=1S/C17H23N3O3/c1-19-13-8-20-12(3-2-4-14(20)22)16(19)15(11(13)9-21)17(23)18-7-10-5-6-10/h2-4,10-11,13,15-16,21H,5-9H2,1H3,(H,18,23)/t11-,13-,15+,16+/m1/s1	317.383	C17H23N3O3	INXWNUBULGNKSP-OYNZBZHQSA-N		chebi:46770		lincs	LSM-13260;	;formula	C17H23N3O3
chebi:119342				LSM-30791		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C)C4=CC=CC=C4N2C)[C@@H](C)CO	C28H35N3O4	SZJJHZGBIZRROX-HHJKRLRDSA-N	InChI=1S/C28H35N3O4/c1-18-14-31(19(2)16-32)28(34)27-26(23-12-8-9-13-24(23)30(27)5)22-11-7-6-10-21(22)17-35-25(18)15-29(4)20(3)33/h6-13,18-19,25,32H,14-17H2,1-5H3/t18-,19+,25-/m1/s1	477.596		chebi:46867		lincs	LSM-30791;	;formula	C28H35N3O4
chebi:130105				[(8R,9R,10S)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		390.519	WJPROCFBRYRJTF-ISJGIBHGSA-N	InChI=1S/C25H30N2O2/c1-26-15-3-4-16-27-23(17-26)25(24(27)18-28)21-11-7-19(8-12-21)5-6-20-9-13-22(29-2)14-10-20/h7-14,23-25,28H,3-4,15-18H2,1-2H3/t23-,24+,25+/m0/s1	CN1CCCCN2[C@@H](C1)[C@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC	C25H30N2O2				lincs	LSM-41655;	;formula	C25H30N2O2
chebi:62930				3,5-bis(diphospho)-1D-myo-inositol 1,4,6-trisphosphate		O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O	UILZAHJLPZIRKP-UZAAGFTCSA-N	740.01520	InChI=1S/C6H19O27P7/c7-1-2(27-34(8,9)10)4(28-35(11,12)13)6(31-40(25,26)33-38(20,21)22)5(29-36(14,15)16)3(1)30-39(23,24)32-37(17,18)19/h1-7H,(H,23,24)(H,25,26)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+/m0/s1	C6H19O27P7	(1R,2R,3S,4S,5R,6S)-4-hydroxy-2,5,6-tris(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]	1,4,6-tris-O-1D-phosphono-myo-inositol 3,5-bis[trihydrogen (diphosphate)]		chebi:62957		formula	C6H19O27P7
chebi:81728				Anilofos		367.85200	COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1	C13H19ClNO3PS2	NXQDBZGWYSEGFL-UHFFFAOYSA-N	InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3		chebi:13248		cas	64249-01-0;	;kegg	C18394;	;formula	C13H19ClNO3PS2
chebi:86493				C9-acylcarnitine		301.42160	C[N+](C)(C)CC(CC([O-])=O)OC([*])=O	C9-acylcarnitines	C16H31NO4		chebi:17387		formula	C16H31NO4
chebi:73961				1-salicylate glucuronide		2-carboxyphenyl beta-D-glucopyranosiduronic acid	InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10-,13+/m0/s1	C13H14O9	314.24490	O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccccc1C(O)=O	JSCWDKKMLIQCMR-CDHFTJPESA-N		chebi:15341	chebi:22723		cas	7695-70-7;	;hmdb	HMDB10313;	;reaxys	42422;	;formula	C13H14O9
chebi:75125				N-[1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]hexadecanamide		InChI=1S/C29H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(32)30-27(25-31-21-23-34-24-22-31)29(33)26-18-15-14-16-19-26/h14-16,18-19,27,29,33H,2-13,17,20-25H2,1H3,(H,30,32)	474.71890	C29H50N2O3	CCCCCCCCCCCCCCCC(=O)NC(CN1CCOCC1)C(O)c1ccccc1	N-[1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]palmitamide	OFBANDBMHLEMFA-UHFFFAOYSA-N		chebi:29348	chebi:35681	chebi:22743		formula	C29H50N2O3
chebi:80441				Tulipanin		PLKUTZNSKRWCCA-LTSKFBHWSA-O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1	Delphinidin 3-O-rutinoside	611.52540	C27H31O16		chebi:71583		kegg	C16315;	;knapsack	C00006708;	;formula	C27H31O16
chebi:115917				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C19H31N3O5S	413.533	InChI=1S/C19H31N3O5S/c1-6-28(24,25)21-15-7-8-17-16(9-15)19(23)22(4)11-18(26-5)13(2)10-20-14(3)12-27-17/h7-9,13-14,18,20-21H,6,10-12H2,1-5H3/t13-,14-,18+/m0/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@@H]([C@@H](CN(C2=O)C)OC)C)C	IWUYHSCDOFQSQQ-SUNYJGFJSA-N		chebi:24995		lincs	LSM-27374;	;formula	C19H31N3O5S
chebi:37327				isoalloxazine		214.18040	O=c1nc2[nH]c3ccccc3nc2c(=O)[nH]1	C10H6N4O2	HAUGRYOERYOXHX-UHFFFAOYSA-N	InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)	benzo[g]pteridine-2,4(3H,10H)-dione		chebi:37326		beilstein	991206;	;formula	C10H6N4O2
chebi:73332				1-alkyl-2-acyl-sn-glycero-3-phosphate(2-)		[O-]P([O-])(=O)OC[C@@H](CO[*])OC([*])=O	1-O-alkyl-2-acyl-sn-glycero-3-phosphate	C4H5O7PR2		chebi:77575	chebi:78182		kegg	C05977;	;formula	C4H5O7PR2
chebi:111408				N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methoxyacetamide		266.318	C12H14N2O3S	SZPFSGXHTVEACE-UHFFFAOYSA-N	InChI=1S/C12H14N2O3S/c1-3-17-8-4-5-9-10(6-8)18-12(13-9)14-11(15)7-16-2/h4-6H,3,7H2,1-2H3,(H,13,14,15)	CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)COC				lincs	LSM-22864;	;formula	C12H14N2O3S
chebi:79219				N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide		Ganglioside GD2	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]2CO)[C@H](O)[C@H]1O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O	C46H74N4O34R2		chebi:36541		pmid	1601877;	;formula	C46H74N4O34R2
chebi:41899				decylamine-N,N-dimethyl-N-oxide		Decyl dimethyl amine oxide	Capric dimethyl amine oxide	Decylamine oxide	decyl(dimethyl)amine oxide	InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3	ZRKZFNZPJKEWPC-UHFFFAOYSA-N	C12H27NO	CCCCCCCCCC[N+](C)(C)[O-]	201.34890	N,N-Dimethyl-1-decanamine-N-oxide	N,N-dimethyldecylamine N-oxide				cas	2605-79-0;	;pdbechem	DDQ;	;pmid	15896049;	;formula	C12H27NO;	;reaxys	2352550
chebi:130600				N-[[(2S,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide		C23H30N2O4	COCC(=O)NC[C@@H]1[C@H]([C@@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4	InChI=1S/C23H30N2O4/c1-29-14-21(27)24-12-19-22(20(13-26)25(19)23(28)18-10-11-18)17-8-6-16(7-9-17)15-4-2-3-5-15/h4,6-9,18-20,22,26H,2-3,5,10-14H2,1H3,(H,24,27)/t19-,20+,22-/m1/s1	QFILKHAMRPHMJJ-RZUBCFFCSA-N	398.496				lincs	LSM-42149;	;formula	C23H30N2O4
chebi:98291				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		589.991	QUFPSNAFNYGAMM-HFFYFMGZSA-N	C29H27ClF3N3O5	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC=C(C=C5)Cl	InChI=1S/C29H27ClF3N3O5/c30-18-5-1-16(2-6-18)14-34-26(38)13-21-12-23-22-11-20(9-10-24(22)41-27(23)25(15-37)40-21)36-28(39)35-19-7-3-17(4-8-19)29(31,32)33/h1-11,21,23,25,27,37H,12-15H2,(H,34,38)(H2,35,36,39)/t21-,23+,25-,27-/m0/s1				lincs	LSM-9670;	;formula	C29H27ClF3N3O5
chebi:117655				N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		553.734	ZGCRSIABJPRXFC-UBRKHCEVSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	C32H47N3O5	InChI=1S/C32H47N3O5/c1-23-20-35(24(2)22-36)32(38)28-19-27(33(4)5)15-16-29(28)40-25(3)12-10-11-17-39-30(23)21-34(6)31(37)18-26-13-8-7-9-14-26/h7-9,13-16,19,23-25,30,36H,10-12,17-18,20-22H2,1-6H3/t23-,24+,25+,30-/m1/s1		chebi:24995		lincs	LSM-29104;	;formula	C32H47N3O5
chebi:83209				(R)-mandestrobin		313.39080	C19H23NO3	(2R)-2-{2-[(2,5-dimethylphenoxy)methyl]phenyl}-2-methoxy-N-methylacetamide	CNC(=O)[C@H](OC)c1ccccc1COc1cc(C)ccc1C	PDPWCKVFIFAQIQ-GOSISDBHSA-N	InChI=1S/C19H23NO3/c1-13-9-10-14(2)17(11-13)23-12-15-7-5-6-8-16(15)18(22-4)19(21)20-3/h5-11,18H,12H2,1-4H3,(H,20,21)/t18-/m1/s1		chebi:83208		reaxys	20787700;	;formula	C19H23NO3
chebi:114669				7-(2-methyl-2,3-dihydroindol-1-yl)-3-(phenylmethyl)triazolo[4,5-d]pyrimidine		CC1CC2=CC=CC=C2N1C3=NC=NC4=C3N=NN4CC5=CC=CC=C5	InChI=1S/C20H18N6/c1-14-11-16-9-5-6-10-17(16)26(14)20-18-19(21-13-22-20)25(24-23-18)12-15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3	CCUGFXABKVOWQL-UHFFFAOYSA-N	342.398	C20H18N6				lincs	LSM-26131;	;formula	C20H18N6
chebi:67102				alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-D-GlcpNAc		OFJQNHAXUHJWDT-HRVOHQSGSA-N	L-fucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	570.54150	alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-D-GlcNAc	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	F-LDN	InChI=1S/C22H38N2O15/c1-6-13(29)16(32)17(33)22(35-6)39-19-12(24-8(3)28)21(37-9(4-25)14(19)30)38-18-10(5-26)36-20(34)11(15(18)31)23-7(2)27/h6,9-22,25-26,29-34H,4-5H2,1-3H3,(H,23,27)(H,24,28)/t6-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18+,19+,20?,21-,22-/m0/s1	C22H38N2O15	Fuc(alpha1-3)GalNAc(beta1-4)GlcNAc	alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-D-glucosamine				pmid	22241826;	;formula	C22H38N2O15
chebi:117426				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C26H37N3O5/c30-16-23-26-21(14-19(33-23)15-24(31)27-8-11-29-9-2-1-3-10-29)20-13-18(6-7-22(20)34-26)28-25(32)12-17-4-5-17/h6-7,13,17,19,21,23,26,30H,1-5,8-12,14-16H2,(H,27,31)(H,28,32)/t19-,21+,23-,26-/m0/s1	C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	471.590	C26H37N3O5	OSBPWUGUGZAKLO-OXPRRSNCSA-N				lincs	LSM-28875;	;formula	C26H37N3O5
chebi:17807		chebi:11720	chebi:1423	chebi:19925		3-(3,4-dihydroxyphenyl)lactic acid		OC(Cc1ccc(O)c(O)c1)C(O)=O	C9H10O5	PAFLSMZLRSPALU-UHFFFAOYSA-N	3-(3,4-Dihydroxyphenyl)lactate	InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)	3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid	198.17270		chebi:49302		kegg	C01207;	;formula	C9H10O5
chebi:128954				(8S,9R,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4)O	C26H31N3O3	ONYAVZAYLWWDRV-SXPGVMETSA-N	InChI=1S/C26H31N3O3/c1-19(31)9-10-20-11-13-21(14-12-20)25-23-17-28(15-5-6-16-29(23)24(25)18-30)26(32)27-22-7-3-2-4-8-22/h2-4,7-8,11-14,19,23-25,30-31H,5-6,15-18H2,1H3,(H,27,32)/t19-,23-,24+,25-/m1/s1	433.544				lincs	LSM-40506;	;formula	C26H31N3O3
chebi:27906		chebi:27184	chebi:9853		ubiquinone-0		Ubiquinone-0	Q0	ubiquinone-0	2-methyl-4,5-dimethoxy-p-quinone	ubiquinone 0	coenzyme Q0	2,3-dimethoxy-5-methyl-p-benzoquinone	CoQ0	UIXPTCZPFCVOQF-UHFFFAOYSA-N	C9H10O4	InChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3	2,3-dimethoxy-5-methyl-1,4-benzoquinone	2-methyl-5,6-dimethoxybenzoquinone	2,3-dimethoxy-5-methylbenzo-1,4-quinone	182.17330	COC1=C(OC)C(=O)C(C)=CC1=O	2,3-dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione	2,3-dimethoxy-5-methylbenzoquinone		chebi:16389		cas	605-94-7;	;kegg	C05251;	;formula	C9H10O4;	;gmelin	281282;	;beilstein	1640422;	;pmid	9413934	18830129	11748217;	;metacyc	CPD0-1464
chebi:106134				N-[[(4R,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide		InChI=1S/C19H27BrN2O5S/c1-12-9-22(13(2)11-23)28(25,26)18-7-6-15(20)8-16(18)27-17(12)10-21(3)19(24)14-4-5-14/h6-8,12-14,17,23H,4-5,9-11H2,1-3H3/t12-,13-,17+/m1/s1	475.398	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)C(=O)C3CC3)[C@H](C)CO	QHGLBWHFCGZTIC-XNJGSVPQSA-N	C19H27BrN2O5S		chebi:35618		lincs	LSM-17495;	;formula	C19H27BrN2O5S
chebi:121510				2-cyano-2-(1-phenyl-4-pyrimidinylidene)acetic acid ethyl ester		C15H13N3O2	267.283	XUZZXSRZRBGXHG-UHFFFAOYSA-N	InChI=1S/C15H13N3O2/c1-2-20-15(19)13(10-16)14-8-9-18(11-17-14)12-6-4-3-5-7-12/h3-9,11H,2H2,1H3	CCOC(=O)C(=C1C=CN(C=N1)C2=CC=CC=C2)C#N				lincs	LSM-32953;	;formula	C15H13N3O2
chebi:86339				D-5-monosubstituted hydantoin		C3H3N2O2R	a D-5-monosubstituted hydantoin	[*][C@H]1NC(=O)NC1=O				metacyc	D-5-Monosubstituted-Hydantoins;	;formula	C3H3N2O2R
chebi:64673				fumigaclavine C		C23H30N2O2	InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/t13-,18+,20+,21-/m0/s1	[H][C@@]12Cc3c([nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)CN2C)C(C)(C)C=C	366.49650	OSICWVVWEXKSBD-LFAYTRTRSA-N	(8beta,9beta)-6,8-dimethyl-2-(2-methylbut-3-en-2-yl)ergolin-9-yl acetate		chebi:47622		cas	62867-47-4;	;metacyc	CPD-12338;	;pmid	22344643	21762706	350117	15231043	19256529	18678866	16902860	16023606	16557450	16397874;	;formula	C23H30N2O2;	;reaxys	19760287
chebi:82736				N-acylphytosphingosine-1-phosphoethanolamine		467.55700	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP(O)(=O)OCCN)NC([*])=O	N-acyl-4-hydroxysphinganine-1-phosphoethanolamine	C21H44N2O7PR		chebi:73204		formula	C21H44N2O7PR
chebi:101776				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		IELDZLYSVNRCSJ-HSSHKJKNSA-N	C22H24F2N2O6S	InChI=1S/C22H24F2N2O6S/c1-33(29,30)26-14-3-5-19-16(7-14)17-8-15(31-20(11-27)22(17)32-19)9-21(28)25-10-12-6-13(23)2-4-18(12)24/h2-7,15,17,20,22,26-27H,8-11H2,1H3,(H,25,28)/t15-,17-,20-,22+/m0/s1	482.499	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=C(C=CC(=C4)F)F		chebi:35358		lincs	LSM-13138;	;formula	C22H24F2N2O6S
chebi:87109				juvenile hormone I carboxylate		InChI=1S/C17H28O3/c1-5-14(9-7-8-13(3)12-16(18)19)10-11-15-17(4,6-2)20-15/h9,12,15H,5-8,10-11H2,1-4H3,(H,18,19)/p-1/b13-12+,14-9+/t15-,17+/m1/s1	(2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylnona-2,6-dienoate	279.39500	juvenile hormone I carboxylate	CC\\C(CC[C@H]1O[C@@]1(C)CC)=C/CC\\C(C)=C\\C([O-])=O	juvenile hormone I acid anion	C17H27O3	NOBXVLJGTXXXFP-JFYQMXRCSA-M		chebi:76567	chebi:58955		metacyc	CPD-17900;	;formula	C17H27O3
chebi:6408				lenthionine		lenthionine	188.38316	DZKOKXZNCDGVRY-UHFFFAOYSA-N	C2H4S5	Lenthionine	C1SSCSSS1	1,2,3,5,6-pentathiepane	InChI=1S/C2H4S5/c1-3-4-2-6-7-5-1/h1-2H2	Lenthionin				cas	292-46-6;	;beilstein	1340910;	;kegg	C08382;	;knapsack	C00001256;	;formula	C2H4S5
chebi:91796				9-[3-(3,5-dimethyl-1-piperazinyl)propyl]carbazole		321.460	C21H27N3	GUDVQJXODNJRIJ-UHFFFAOYSA-N	InChI=1S/C21H27N3/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3	CC1CN(CC(N1)C)CCCN2C3=CC=CC=C3C4=CC=CC=C42				lincs	LSM-1693;	;formula	C21H27N3
chebi:95910				(2R)-2-[(4R,5R)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@H]1CN(C)CC4CCOCC4)[C@H](C)CO	IXCMNLOSFSWDKI-FHAGJXEFSA-N	InChI=1S/C26H37N3O5S/c1-19-15-29(20(2)18-30)35(31,32)26-7-6-22(23-5-4-10-27-14-23)13-24(26)34-25(19)17-28(3)16-21-8-11-33-12-9-21/h4-7,10,13-14,19-21,25,30H,8-9,11-12,15-18H2,1-3H3/t19-,20-,25+/m1/s1	C26H37N3O5S	503.656		chebi:35618		lincs	LSM-7289;	;formula	C26H37N3O5S
chebi:96556				1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-pyridinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea		BUQVOPHSTBMFAQ-AXHZCLLHSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO	489.567	C27H31N5O4	InChI=1S/C27H31N5O4/c1-18-15-32(19(2)17-33)26(34)23-12-21(20-8-7-11-28-13-20)14-29-25(23)36-24(18)16-31(3)27(35)30-22-9-5-4-6-10-22/h4-14,18-19,24,33H,15-17H2,1-3H3,(H,30,35)/t18-,19-,24+/m0/s1				lincs	LSM-7935;	;formula	C27H31N5O4
chebi:132763				fatty acid 19:5		FA 19:5	free fatty acid 19:5	C(=O)(O)*	45.017	C19H28O2		chebi:35366		formula	C19H28O2
chebi:113932				N-[[(2S,3R)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		NTWQDWFFMZTMNG-HYFFOGBASA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)COC)[C@@H](C)CO	C25H30N4O5	466.530	InChI=1S/C25H30N4O5/c1-16-12-29(17(2)14-30)25(32)21-9-20(19-7-5-18(10-26)6-8-19)11-27-24(21)34-22(16)13-28(3)23(31)15-33-4/h5-9,11,16-17,22,30H,12-15H2,1-4H3/t16-,17+,22-/m1/s1				lincs	LSM-25364;	;formula	C25H30N4O5
chebi:118287				1-(4-chlorophenyl)-3-[(2R,3R,6R)-6-[2-[4-(2-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		DFXHLBQSDWHRLL-ZNLUXHQJSA-N	473.929	InChI=1S/C23H25ClFN5O3/c24-15-5-7-16(8-6-15)26-23(32)27-20-10-9-17(33-22(20)14-31)11-12-30-13-21(28-29-30)18-3-1-2-4-19(18)25/h1-8,13,17,20,22,31H,9-12,14H2,(H2,26,27,32)/t17-,20-,22+/m1/s1	C23H25ClFN5O3	C1C[C@H]([C@@H](O[C@H]1CCN2C=C(N=N2)C3=CC=CC=C3F)CO)NC(=O)NC4=CC=C(C=C4)Cl				lincs	LSM-29736;	;formula	C23H25ClFN5O3
chebi:82747				(9Z,12Z)-heptadecadienoyl-CoA		CCCC\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C38H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h7-8,10-11,25-27,31-33,37,48-49H,4-6,9,12-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/b8-7-,11-10-/t27-,31-,32-,33+,37-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(9Z,12Z)-heptadeca-9,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C38H64N7O17P3S	1015.93800	ZCWCVEASRCTNOG-USRQLYQFSA-N	(9Z,12Z)-heptadecadienoyl-coenzyme A		chebi:33184	chebi:51006		formula	C38H64N7O17P3S
chebi:44800				(2R,4S)-2-methyltetrahydrofuran-2,3,3,4-tetrol		(2R,4S)-2-methyltetrahydrofuran-2,3,3,4-tetrol	InChI=1S/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3/t3-,4+/m0/s1	C[C@@]1(O)OC[C@H](O)C1(O)O	BVIYGXUQVXBHQS-IUYQGCFVSA-N	(R)-THMF	C5H10O5	(2R,4S)-2-methyldihydrofuran-2,3,3,4(2H)-tetrol	(2R,4S)-2-METHYL-2,3,3,4-TETRAHYDROXYTETRAHYDROFURAN	AI-2	150.12990	auto inducer 2	(2R,4S)-2-methyloxolane-2,3,3,4-tetrol		chebi:63734		metacyc	CPD-10774;	;pdbechem	PAV;	;pmid	15350213;	;formula	C5H10O5;	;reaxys	9997002
chebi:88971				TG(18:1(9Z)/18:0/18:3(9Z,12Z,15Z))[iso6]		Tracylglycerol(18:1/18:0/18:3)	TAG(18:1n9/18:0/18:3n3)	TG(18:1w9/18:0/18:3w3)	C57H102O6	AJZXAAFSXUMAJT-PGKAUNPKSA-N	883.418	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O	TG(18:1n9/18:0/18:3n3)	TG(54:4)	Tracylglycerol(18:1n9/18:0/18:3n3)	Tracylglycerol(54:4)	1-Oleoyl-2-stearoyl-3-alpha-linolenoyl-glycerol	TAG(18:1w9/18:0/18:3w3)	TG(18:1/18:0/18:3)	TAG(18:1/18:0/18:3)	1-Oleoyl-2-stearoyl-3-a-linolenoyl-glycerol	TAG(54:4)	Tracylglycerol(18:1w9/18:0/18:3w3)	(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(octadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	Triacylglycerol	InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-29,54H,4-6,8-9,11-15,17-18,20-24,27,30-53H2,1-3H3/b10-7-,19-16-,28-25-,29-26-/t54-/m0/s1	Triglyceride		chebi:17855		hmdb	HMDB10456;	;pmid	20671299;	;formula	C57H102O6
chebi:67773				rel-3-((1S,2S,4R,6R,7S,9R,11R,12R)-2-Bromo-12-chloro-7-methyl-5,8,14-trioxa-tricyclo[9.2.1.0[4,6]]tetradec-9-yl)-acrylic acid methyl ester		409.70000	NZBKCNQQOBHOFJ-VERMWBLASA-N	InChI=1S/C16H22BrClO5/c1-8-16-14(23-16)6-10(17)12-7-11(18)13(22-12)5-9(21-8)3-4-15(19)20-2/h3-4,8-14,16H,5-7H2,1-2H3/b4-3+/t8-,9-,10-,11+,12-,13+,14+,16+/m0/s1	[H][C@@]12C[C@@H](O[C@@H](C)[C@@]3([H])O[C@]3([H])C[C@H](Br)[C@]([H])(C[C@H]1Cl)O2)\\C=C\\C(=O)OC	C16H22BrClO5		chebi:35748		pmid	21338119;	;formula	C16H22BrClO5
chebi:6641				Magnoflorine		342.410	YLRXAIKMLINXQY-ZDUSSCGKSA-O	COc1ccc2C[C@H]3c4c(CC[N+]3(C)C)cc(OC)c(O)c4-c2c1O	Magnoflorine	C20H24NO4	InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1				cas	2141-09-5;	;kegg	C09581;	;knapsack	C00001885;	;formula	C20H24NO4
chebi:25168				mannosylinositol phosphorylceramide		mannosylinositol phosphorylceramides	C16H28NO16PR2	OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP(O)(=O)OC[C@H](NC([*])=O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O		chebi:60245	chebi:26057		pmid	7957179;	;formula	C16H28NO16PR2
chebi:15902		chebi:10273	chebi:46554	chebi:22416	chebi:12332		alpha-D-xylose 1-phosphate		InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3+,4-,5-/m1/s1	alpha-D-Xylose 1-phosphate	alpha-D-xylopyranose 1-(dihydrogen phosphate)	ILXHFXFPPZGENN-KKQCNMDGSA-N	1-O-phosphono-alpha-D-xylopyranose	O[C@@H]1CO[C@H](OP(O)(O)=O)[C@H](O)[C@H]1O	230.10980	C5H11O8P				pmid	17803683	14499574	15535798;	;pdbechem	X1P;	;kegg	C03737;	;formula	C5H11O8P;	;metacyc	CPD-490;	;reaxys	85827
chebi:6721				Megastachine		InChI=1S/C20H29NO3/c1-11-9-14-18-17(16(12(2)22)19(23)24-18)13-5-3-7-21-8-4-6-20(13,14)15(21)10-11/h10-14,16-18,22H,3-9H2,1-2H3/t11-,12-,13-,14+,16+,17+,18+,20-/m1/s1	C[C@@H](O)[C@H]1[C@H]2[C@@H](OC1=O)[C@@H]1C[C@@H](C)C=C3N4CCC[C@@]13[C@@H]2CCC4	331.450	Megastachine	C20H29NO3	PONWUQDRLFXKSM-GSNPUYSQSA-N				cas	72049-07-1;	;kegg	C09888;	;knapsack	C00001950;	;formula	C20H29NO3
chebi:131043				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		DDZZKLXHTCIGTN-ASHZAFPQSA-N	568.687	InChI=1S/C29H36N4O6S/c1-19-16-33(20(2)18-34)28(35)15-22-14-23(12-13-26(22)39-27(19)17-32(3)40(4,37)38)30-29(36)31-25-11-7-9-21-8-5-6-10-24(21)25/h5-14,19-20,27,34H,15-18H2,1-4H3,(H2,30,31,36)/t19-,20+,27+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	C29H36N4O6S				lincs	LSM-42591;	;formula	C29H36N4O6S
chebi:16826		chebi:2454	chebi:13246	chebi:22222	chebi:13725		acyl monophosphate		acyl monophosphate esters	acyl monophosphates	acyl phosphates	OP(O)(=O)OC([*])=O	CH2O5PR	acyl monophosphate ester	124.99730	Acyl phosphate				kegg	C02133;	;formula	CH2O5PR
chebi:112537				(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C16H29N5O3	InChI=1S/C16H29N5O3/c1-12-9-20(13(2)10-22)16(23)5-4-6-21-14(7-18-19-21)11-24-15(12)8-17-3/h7,12-13,15,17,22H,4-6,8-11H2,1-3H3/t12-,13-,15+/m0/s1	FOLOUAULJSJVDY-KCQAQPDRSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CNC)[C@@H](C)CO	339.434		chebi:24995		lincs	LSM-23947;	;formula	C16H29N5O3
chebi:3366				Capaurine		GSPIMPLJQOCBFY-HNNXBMFYSA-N	InChI=1S/C21H25NO5/c1-24-16-6-5-12-9-15-18-13(10-17(25-2)21(27-4)19(18)23)7-8-22(15)11-14(12)20(16)26-3/h5-6,10,15,23H,7-9,11H2,1-4H3/t15-/m0/s1	COc1ccc2C[C@@H]3N(CCc4cc(OC)c(OC)c(O)c34)Cc2c1OC	C21H25NO5	371.428	Capaurine				cas	478-14-8;	;kegg	C09371;	;knapsack	C00001829;	;formula	C21H25NO5
chebi:118820				2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]-2-oxanyl]-N-(pyridin-4-ylmethyl)acetamide		InChI=1S/C21H27N3O6S/c1-29-16-3-2-4-18(11-16)31(27,28)24-19-6-5-17(30-20(19)14-25)12-21(26)23-13-15-7-9-22-10-8-15/h2-4,7-11,17,19-20,24-25H,5-6,12-14H2,1H3,(H,23,26)/t17-,19-,20-/m1/s1	C21H27N3O6S	449.522	XDZGUUVZSOVFIF-MISYRCLQSA-N	COC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC=NC=C3				lincs	LSM-30269;	;formula	C21H27N3O6S
chebi:73559				4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion		7-[(3S)-3-azaniumyl-3-carboxylatopropyl]-6-methyl-3-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one	C17H23N6O10P	MOCJJJAHSBGNFS-IHWYNZOXSA-N	502.37250	InChI=1S/C17H23N6O10P/c1-6-8(3-2-7(18)16(27)28)23-14(26)10-13(21-17(23)20-6)22(5-19-10)15-12(25)11(24)9(33-15)4-32-34(29,30)31/h5,7,9,11-12,15,24-25H,2-4,18H2,1H3,(H,20,21)(H,27,28)(H2,29,30,31)/t7-,9+,11+,12+,15+/m0/s1	Cc1nc2[nH]c3n(cnc3c(=O)n2c1CC[C@H]([NH3+])C([O-])=O)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O				formula	C17H23N6O10P
chebi:29074		chebi:23884	chebi:14199	chebi:78401		dolichyl palmitate		Dolichol palmitate	(C5H8)nC36H66O2	Dolichol hexadecanoate	dolichyl palmitate	0.0	dolichyl hexadecanoate		chebi:16030	chebi:25835		cas	82446-32-0;	;kegg	C02536;	;metacyc	CPD-8189;	;formula	0.0	(C5H8)nC36H66O2;	;pmid	7374371	4095	7104377
chebi:129909				4-(dimethylamino)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		JBTWBXKZNZMQHX-RLYJWURVSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@H](C)CO	C35H46N4O5	602.765	InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-28(36-34(41)12-9-19-37(3)4)15-18-32(31)44-33(25)23-38(5)22-27-13-16-30(17-14-27)43-29-10-7-6-8-11-29/h6-8,10-11,13-18,20,25-26,33,40H,9,12,19,21-24H2,1-5H3,(H,36,41)/t25-,26+,33+/m0/s1		chebi:35618		lincs	LSM-41460;	;formula	C35H46N4O5
chebi:106373				N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C26H37N3O5/c1-18-15-29(19(2)17-30)26(32)22-13-20(9-8-12-33-4)14-27-24(22)34-23(18)16-28(3)25(31)21-10-6-5-7-11-21/h13-14,18-19,21,23,30H,5-7,10-12,15-17H2,1-4H3/t18-,19-,23+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)C3CCCCC3)[C@@H](C)CO	471.590	C26H37N3O5	LMEKMJWGWXFVOU-SFYKDHMMSA-N		chebi:35618		lincs	LSM-17732;	;formula	C26H37N3O5
chebi:35036				fentin chloride		Chlorotriphenylstannane	triphenylstannylium chloride	Chlorotriphenyltin	Triphenylchlorotin	TPTC	Triphenylchlorostannane	NJVOZLGKTAPUTQ-UHFFFAOYSA-M	C18H15ClSn	385.47000	Triphenyltin chloride	InChI=1S/3C6H5.ClH.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H;/q;;;;+1/p-1	Cl[Sn](c1ccccc1)(c1ccccc1)c1ccccc1				lincs	LSM-37196;	;kegg	C14413;	;formula	C18H15ClSn;	;cas	639-58-7;	;pmid	19882143	22002760	20591183	25045140	23981671	2084225	7679203	23128992	20708649	1677872	1280083;	;reaxys	524762
chebi:36805				trans-dothiepin hydrochloride		trans-prothiadene hydrochloride	trans-11-(3-dimethylaminopropylidene)-6,11-dihydrodibenzo(b,e)thiepin hydrochloride	[Cl-].[H][N+](C)(C)CC\\C=C1/c2ccccc2CSc2ccccc12	331.90342	InChI=1S/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+;	XUPZAARQDNSRJB-SJDTYFKWSA-N	C19H22ClNS	(3E)-3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine hydrochloride		chebi:31519		beilstein	3637519;	;cas	25627-36-5;	;formula	C19H22ClNS
chebi:39118				(+)-trans-allethrin		ZCVAOQKBXKSDMS-AQYZNVCMSA-N	CC(C)=C[C@@H]1[C@@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C	d-trans-allethrin	2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester	2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	C19H26O3	2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl trans-(+)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate	InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17+/m1/s1	302.40794		chebi:39117		beilstein	2702992;	;cas	28057-48-9;	;formula	C19H26O3
chebi:129375				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		COIGCJCCSTWSLX-GGUMNFRJSA-N	575.584	C27H32F3N7O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	InChI=1S/C27H32F3N7O4/c1-17-11-37(18(2)15-38)26(40)22-10-21(32-25(39)14-36-16-31-33-34-36)8-9-23(22)41-24(17)13-35(3)12-19-4-6-20(7-5-19)27(28,29)30/h4-10,16-18,24,38H,11-15H2,1-3H3,(H,32,39)/t17-,18-,24+/m1/s1				lincs	LSM-40926;	;formula	C27H32F3N7O4
chebi:105235				3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole		OSESDAJIOWFKNQ-UHFFFAOYSA-N	C16H11FN4OS	COC1=CC=C(C=C1)C2=NN3C(=NN=C3S2)C4=CC=C(C=C4)F	326.350	InChI=1S/C16H11FN4OS/c1-22-13-8-4-11(5-9-13)15-20-21-14(18-19-16(21)23-15)10-2-6-12(17)7-3-10/h2-9H,1H3				lincs	LSM-16598;	;formula	C16H11FN4OS
chebi:5518				Gomphrenin-I		Gomphrenin-I	InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-7-13-10(6-15(16)28)5-14(23(36)37)26(13)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14-,17+,18+,19-,20+,24+/m0/s1	YUDKHXMQDKVDGU-FMOSSLLZSA-N	C24H26N2O13	550.470	OC[C@H]1O[C@@H](Oc2cc3c(C[C@@H](C([O-])=O)\\[N+]3=C/C=C3C[C@H](NC(=C\\3)C(O)=O)C(O)=O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O		chebi:46867		cas	17008-59-2;	;kegg	C08544;	;knapsack	C00001588;	;formula	C24H26N2O13
chebi:961				2,8-dihydroxy-3,4,7-trimethoxydibenzofuran		2,8-Dihydroxy-3,4,7-trimethoxydibenzofuran	COc1cc2oc3c(OC)c(OC)c(O)cc3c2cc1O	C15H14O6	3,4,7-trimethoxydibenzo[b,d]furan-2,8-diol	BUJOWQKLLDUNTC-UHFFFAOYSA-N	InChI=1S/C15H14O6/c1-18-12-6-11-7(4-9(12)16)8-5-10(17)14(19-2)15(20-3)13(8)21-11/h4-6,16-17H,1-3H3	290.26806		chebi:35618		cas	167278-42-4;	;kegg	C08742;	;knapsack	C00002396;	;formula	C15H14O6;	;reaxys	7306816
chebi:117899				4-methyl-N-[(3S)-3-pyrrolidinyl]-5-isoquinolinesulfonamide		InChI=1S/C14H17N3O2S/c1-10-7-16-8-11-3-2-4-13(14(10)11)20(18,19)17-12-5-6-15-9-12/h2-4,7-8,12,15,17H,5-6,9H2,1H3/t12-/m0/s1	CC1=C2C(=CN=C1)C=CC=C2S(=O)(=O)N[C@H]3CCNC3	C14H17N3O2S	291.370	ILEDKNBEZITSIP-LBPRGKRZSA-N				lincs	LSM-29348;	;formula	C14H17N3O2S
chebi:99337				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		VPVAZUBGKWFEKV-PNLZDCPESA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3	491.606	C23H33N5O5S	InChI=1S/C23H33N5O5S/c1-16-11-28(12-18-9-24-15-25-10-18)17(2)14-33-21-7-6-19(26-34(5,30)31)8-20(21)23(29)27(3)13-22(16)32-4/h6-10,15-17,22,26H,11-14H2,1-5H3/t16-,17-,22+/m0/s1		chebi:24995		lincs	LSM-10716;	;formula	C23H33N5O5S
chebi:131286				N-(1,1-dioxo-3-thiolanyl)-N-(thiophen-2-ylmethyl)benzamide		InChI=1S/C16H17NO3S2/c18-16(13-5-2-1-3-6-13)17(11-15-7-4-9-21-15)14-8-10-22(19,20)12-14/h1-7,9,14H,8,10-12H2	LCKKXPPMKDFICM-UHFFFAOYSA-N	C1CS(=O)(=O)CC1N(CC2=CC=CS2)C(=O)C3=CC=CC=C3	335.444	C16H17NO3S2		chebi:22702		lincs	LSM-28188;	;formula	C16H17NO3S2
chebi:114100				3-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		C32H39N3O7S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	MYWSUSXCAZFZDP-DGIFUFQNSA-N	609.735	InChI=1S/C32H39N3O7S/c1-21-16-35(22(2)19-36)43(38,39)31-12-10-25(24-7-6-8-26(14-24)32(37)33(3)4)15-29(31)42-30(21)18-34(5)17-23-9-11-27-28(13-23)41-20-40-27/h6-15,21-22,30,36H,16-20H2,1-5H3/t21-,22+,30+/m1/s1				lincs	LSM-25532;	;formula	C32H39N3O7S
chebi:73359		chebi:77661		alpha-CH2-containing aldehyde		alpha-methylene aldehydes	C2H3OR	a 2,3-saturated aldehyde	alpha-methylene aldehyde	alpha-CH2-containing aldehydes	43.04460	[*]CC=O		chebi:17478		formula	C2H3OR
chebi:121125				LSM-32568		InChI=1S/C18H24N6S/c1-3-22-6-8-23(9-7-22)18-21-17-15(16-19-11-20-24(16)18)13-10-12(2)4-5-14(13)25-17/h11-12H,3-10H2,1-2H3	356.490	C18H24N6S	DOXASNGRDAYCRB-UHFFFAOYSA-N	CCN1CCN(CC1)C2=NC3=C(C4=C(S3)CCC(C4)C)C5=NC=NN52				lincs	LSM-32568;	;formula	C18H24N6S
chebi:85987				CMP-3-deoxy-beta-D-manno-octulosonate(2-)		CMP-3-deoxy-beta-D-manno-octulosonate	YWWJKULNWGRYAS-UOVSKDHASA-L	Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)O[C@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1	C17H24N3O15P	541.35840	InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/p-2/t6-,7-,8-,10-,11-,12-,13-,14-,17-/m1/s1				pmid	20877901;	;formula	C17H24N3O15P
chebi:61470				(2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioic acid		C9H10O6	RFENOVFRMPRRJI-AFCKVHGPSA-N	(2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioic acid	InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/b2-1-,7-3+	OC(=O)CCC(=O)\\C=C/C=C(/O)C(O)=O	214.17210		chebi:17367		pmid	5881653;	;kegg	C04479;	;metacyc	CPD-157;	;formula	C9H10O6;	;reaxys	2270344
chebi:82035				Propham		179.21570	VXPLXMJHHKHSOA-UHFFFAOYSA-N	CC(C)OC(=O)Nc1ccccc1	InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)	C10H13NO2		chebi:23003		cas	122-42-9;	;kegg	C18887;	;formula	C10H13NO2
chebi:43812		chebi:43811	chebi:35667		(4R)-limonene 1alpha,2alpha-epoxide		(+)-trans-limonene oxide	1alpha,2alpha-epoxy-4betaH-p-menth-8-ene	InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1	152.23344	[H][C@]1(CC[C@]2(C)O[C@]2([H])C1)C(C)=C	C10H16O	(1S,4R,6R)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane	CCEFMUBVSUDRLG-BBBLOLIVSA-N	D-LIMONENE 1,2-EPOXIDE	(1S,4R,6R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane		chebi:35672		cas	6909-30-4;	;drugbank	DB02924;	;pdbechem	LEO;	;beilstein	80940;	;formula	C10H16O	152.23344
chebi:113153				N-(3-hydroxyphenyl)-5-methyl-3-furancarboxamide		KOHYRMHFQJXHDI-UHFFFAOYSA-N	CC1=CC(=CO1)C(=O)NC2=CC(=CC=C2)O	217.221	C12H11NO3	InChI=1S/C12H11NO3/c1-8-5-9(7-16-8)12(15)13-10-3-2-4-11(14)6-10/h2-7,14H,1H3,(H,13,15)				lincs	LSM-24564;	;formula	C12H11NO3
chebi:124049				N-[(3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C31H45N3O8S	619.772	InChI=1S/C31H45N3O8S/c1-21-16-34(22(2)19-35)31(36)26-15-25(32-43(5,37)38)10-12-27(26)42-23(3)8-6-7-13-39-30(21)18-33(4)17-24-9-11-28-29(14-24)41-20-40-28/h9-12,14-15,21-23,30,32,35H,6-8,13,16-20H2,1-5H3/t21-,22-,23+,30-/m1/s1	KQLDLPDWVHVVHP-ORVIQXKCSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4		chebi:24995		lincs	LSM-35491;	;formula	C31H45N3O8S
chebi:16135		chebi:19710	chebi:40653	chebi:25337	chebi:1212	chebi:43397		isobutyric acid		iso-C3H7COOH	alpha-isobutyric acid	2,2-dimethylacetic acid	InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)	iso-butyric acid	Isobutyric acid	CC(C)C(O)=O	Dimethylacetic acid	88.10512	2-Methylpropanoate	isobutanoic acid	2-METHYL-PROPIONIC ACID	C4H8O2	KQNPFQTWMSNSAP-UHFFFAOYSA-N	isopropylformic acid	alpha-methylpropanoic acid	2-methylpropanoic acid	Isobutyrate	2-Methylpropanoic acid	alpha-methylpropionic acid	2-Methylpropionsaeure	Isobuttersaeure	ISOBUTYRIC ACID	Isobutanoate		chebi:26666	chebi:39417	chebi:62499		wikipedia	Isobutyric_acid;	;um-bbd_compid	c0383;	;pdbechem	ISB	ALQ;	;kegg	C02632;	;formula	C4H8O2;	;lipid_maps_instance	LMFA01020071;	;cas	79-31-2;	;metacyc	ISOBUTYRATE;	;knapsack	C00029462;	;pmid	17877388	10757489	17580301;	;beilstein	635770;	;hmdb	HMDB01873;	;gmelin	49630;	;drugbank	DB02531;	;reaxys	635770
chebi:33785				monoatomic beryllium		Be	atomic beryllium				formula	Be
chebi:103827				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid propan-2-yl ester		C20H35N5O5	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC(C)C)N=N2)[C@@H](C)CO	FYUBIBUWDYYNKH-XYJFISCASA-N	425.523	InChI=1S/C20H35N5O5/c1-14(2)30-20(28)23(5)11-18-15(3)9-25(16(4)12-26)19(27)7-6-8-24-10-17(13-29-18)21-22-24/h10,14-16,18,26H,6-9,11-13H2,1-5H3/t15-,16-,18+/m0/s1		chebi:24995		lincs	LSM-15171;	;formula	C20H35N5O5
chebi:53754				1-oleoyl-2-linolenoyl-PAP		InChI=1S/C45H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-44(47)49-41-43(40-46-42-36-32-31-33-37-42)50-45(48)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,31-33,36-37,43,46H,3-5,7,9-11,13,15-16,21-30,34-35,38-41H2,1-2H3/b8-6-,14-12-,19-17-,20-18-	692.06540	1-[(9Z)-octadec-9-enoyloxy]-3-(phenylamino)propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	C45H73NO4	CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(CNc1ccccc1)OC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC	CPKBKILETSRLMG-XEKZTXPJSA-N		chebi:33308		pmid	11304127;	;formula	C45H73NO4
chebi:57654				undecaprenyl phosphate(2-)		all-trans-undecaprenyl phosphate(2-)	845.26650	C55H89O4P	undecaprenyl phosphate dianion	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])([O-])=O	InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+	(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphate	all-trans-undecaprenyl phosphate	UFPHFKCTOZIAFY-RDQGWRCRSA-L				beilstein	4091427;	;formula	C55H89O4P
chebi:30411				cobalamin		COBALAMIN	Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-cobamide	cobalamin		chebi:23334		pdbechem	B12;	;pmid	15181872	11371572;	;formula	;	;come	MOL000036
chebi:121671				2-(3,5-dimethyl-1H-pyrrol-2-yl)-1,3-benzothiazole		228.314	InChI=1S/C13H12N2S/c1-8-7-9(2)14-12(8)13-15-10-5-3-4-6-11(10)16-13/h3-7,14H,1-2H3	CC1=CC(=C(N1)C2=NC3=CC=CC=C3S2)C	BTCYCZDZXBKHSW-UHFFFAOYSA-N	C13H12N2S				lincs	LSM-33114;	;formula	C13H12N2S
chebi:33440				(R)-S-adenosyl-L-methionine		C15H23N6O5S	(R)-[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium	C[S@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	399.44656	InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27+/m0/s1	MEFKEPWMEQBLKI-TYYLHDHTSA-O		chebi:15414		beilstein	9671724;	;formula	C15H23N6O5S
chebi:28602		chebi:20933	chebi:4122	chebi:12351	chebi:42586		beta-D-fructofuranose 2,6-bisphosphate		2,6-di-O-phosphono-beta-D-fructofuranose	InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1	C6H14O12P2	OC[C@]1(O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O)OP(O)(O)=O	340.11568	beta-D-fructofuranose 2,6-bis(dihydrogen phosphate)	YXWOAJXNVLXPMU-ZXXMMSQZSA-N	D-Fructose 2,6-bisphosphate		chebi:78687		wikipedia	Fructose_2\,6-bisphosphate;	;pdbechem	FDP;	;kegg	C00665;	;hmdb	HMDB01047;	;formula	C6H14O12P2;	;cas	79082-92-1;	;reaxys	15436010;	;knapsack	C00007441
chebi:47640				(2E)-4-\{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy\}-N-methyl-N-prop-2-en-1-ylbut-2-en-1-amine		412.31962	ALLYL-{4-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-BUT-2-ENYL}-METHYL-AMINE	(2E)-4-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylbut-2-en-1-amine	C22H22BrNO2		chebi:32876		pdbechem	R17;	;formula	C22H22BrNO2
chebi:111034				N-[[(3S,9R,10S)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C35H50N4O6	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h13-18,20,24-27,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26-,32-/m0/s1	OQPYQZIBKYAWRE-FBIDWWCOSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	622.796		chebi:24995		lincs	LSM-22477;	;formula	C35H50N4O6
chebi:132892				benazolin-potassium		potassium 4-chloro-2,3-dihydro-2-oxo-1,3-benzothiazol-3-ylacetate	potassium 4-chloro-2-oxo-3(2H)-benzothiazoleacetate	InChI=1S/C9H6ClNO3S.K/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6;/h1-3H,4H2,(H,12,13);/q;+1/p-1	potassium (4-chloro-2-oxo-1,3-benzothiazol-3(2H)-yl)acetate	C1=CC(=C2C(=C1)SC(N2CC(=O)[O-])=O)Cl.[K+]	BVAQOPQXUNGRCM-UHFFFAOYSA-M	benazolin potassium salt	C9H5ClKNO3S	281.759				cas	67338-65-2;	;pesticides	derivatives/benazolin-potassium;	;formula	C9H5ClKNO3S
chebi:115077				LSM-26539		C20H18ClN3O4	XDSCWAIVPSYVMI-UHFFFAOYSA-N	399.828	InChI=1S/C20H18ClN3O4/c1-3-28-19(27)20(2)17(23-22-15-12-8-7-11-14(15)21)16(25)18(26)24(20)13-9-5-4-6-10-13/h4-12,17H,3H2,1-2H3	CCOC(=O)C1(C(C(=O)C(=O)N1C2=CC=CC=C2)N=NC3=CC=CC=C3Cl)C		chebi:46874		lincs	LSM-26539;	;formula	C20H18ClN3O4
chebi:95767				LSM-7146		565.683	RWAKEFQIDXFPPV-DQCZWYHMSA-N	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)C=CC4=CC=CC=C4)[C@H](C)CO	InChI=1S/C30H35N3O6S/c1-21-18-33(22(2)20-34)30(35)27-16-24(11-10-23-8-6-5-7-9-23)17-31-29(27)39-28(21)19-32(3)40(36,37)26-14-12-25(38-4)13-15-26/h5-17,21-22,28,34H,18-20H2,1-4H3/t21-,22-,28-/m1/s1	C30H35N3O6S		chebi:35358		lincs	LSM-7146;	;formula	C30H35N3O6S
chebi:86807				lignin cw compound-285		InChI=1S/C11H16O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,7,10,12-15H,5H2,1-2H3	244.09468823199998	C11H16O6	COC=1C=C(C=C(C1O)OC)C(C(CO)O)O	GIZSHQYTTBQKOQ-UHFFFAOYSA-N		chebi:51683		formula	C11H16O6
chebi:102901				N-[(5R,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		MDBZRSBKDCCZHT-JLHGSKIFSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3CC3	InChI=1S/C24H37N3O5/c1-16-11-27(12-18-6-7-18)17(2)14-32-21-10-19(25-23(28)15-30-4)8-9-20(21)24(29)26(3)13-22(16)31-5/h8-10,16-18,22H,6-7,11-15H2,1-5H3,(H,25,28)/t16-,17+,22+/m1/s1	C24H37N3O5	447.569		chebi:24995		lincs	LSM-14247;	;formula	C24H37N3O5
chebi:40452				(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucopyranoside		C12H23NO8	LEOSSOWHBSKZSO-WUYFHPBOSA-N	309.31296	InChI=1S/C12H23NO8/c14-3-5-1-13-2-6(16)11(5)21-12-10(19)9(18)8(17)7(4-15)20-12/h5-19H,1-4H2/t5-,6-,7-,8-,9+,10-,11-,12+/m1/s1	(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucopyranoside	(3R,4R,5R)-3-HYDROXY-5-(HYDROXYMETHYL)PIPERIDIN-4-YL BETA-D-GLUCOPYRANOSIDE	[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])C([H])([H])N([H])C([H])([H])[C@]2([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]		chebi:22798		pdbechem	9MR;	;formula	C12H23NO8
chebi:58897				1,4-dihydroxy-2-naphthoyl-CoA(4-)		InChI=1S/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-4/t20-,24-,25-,26+,30-/m1/s1	949.66600	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)c2ccccc2c1O	1,4-dihydroxy-2-naphthoyl-coenzyme A(4-)	1,4-dihydroxy-2-naphthoyl-CoA tetraanion	1,4-dihydroxy-2-naphthoyl-CoA	C32H38N7O19P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(1,4-dihydroxy-2-naphthoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]diphosphate}	PYTINLGPKDJURZ-HSJNEKGZSA-J		chebi:58342		formula	C32H38N7O19P3S
chebi:90545				ZSTK-474		C19H21F2N7O2	4,4'-(6-(2-(difluoromethyl)-1H-benzo[d]imidazol-1-yl)-1,3,5-triazine-2,4-diyl)dimorpholine	417.413	2-(2-difluoromethylbenzimidazol-1-yl)-4,6-bis(morpholino)-1,3,5-triazine	1-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]-2-(difluoromethyl)-1H-benzimidazole	ZSTK474	2-(2-difluoromethylbenzimidazol-1-yl)-4,6-dimorpholino-1,3,5-triazine	HGVNLRPZOWWDKD-UHFFFAOYSA-N	2-(difluoromethyl)-1-[4,6-di(4-morpholinyl)-1,3,5-triazin-2-yl]-1H-benzimidazole	ZSTK 474	InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2	C1COCCN1C=2N=C(N=C(N2)N3CCOCC3)N4C=5C=CC=CC5N=C4C(F)F				lincs	LSM-1053;	;pdbechem	ZS4;	;formula	C19H21F2N7O2;	;cas	475110-96-4;	;pmid	24297065	19144509	19182393	24844601	20482767	24204196	22349137	20729870	22088482	19094964	26081844	24821574	25483727	17711503	23812078	21352422	16622124	21993922	20081827;	;reaxys	11677260
chebi:121745				N-[amino(1-pyrrolidinyl)methylidene]-3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolecarboxamide		NIYGHLFZKWUHJC-UHFFFAOYSA-N	367.230	C16H16Cl2N4O2	InChI=1S/C16H16Cl2N4O2/c1-9-12(15(23)20-16(19)22-7-2-3-8-22)14(21-24-9)13-10(17)5-4-6-11(13)18/h4-6H,2-3,7-8H2,1H3,(H2,19,20,23)	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)N=C(N)N3CCCC3		chebi:23697		lincs	LSM-33187;	;formula	C16H16Cl2N4O2
chebi:44752				hexaethylene glycol monomethyl ether		COCCOCCOCCOCCOCCOCCO	C13H28O7	FHHGCKHKTAJLOM-UHFFFAOYSA-N	InChI=1S/C13H28O7/c1-15-4-5-17-8-9-19-12-13-20-11-10-18-7-6-16-3-2-14/h14H,2-13H2,1H3	Hexaethylene glycol monomethyl ether	296.35722	2,5,8,11,14,17-hexaoxanonadecan-19-ol	2,5,8,11,14,17-HEXAOXANONADECAN-19-OL		chebi:46792		beilstein	1784773;	;cas	23601-40-3;	;pdbechem	P15;	;gmelin	2362829;	;formula	C13H28O7
chebi:108637				N-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-tetrazolyl)acetamide		InChI=1S/C21H31N7O4/c1-14-9-28(15(2)12-29)21(31)8-16-7-17(23-20(30)11-27-13-22-24-25-27)5-6-18(16)32-19(14)10-26(3)4/h5-7,13-15,19,29H,8-12H2,1-4H3,(H,23,30)/t14-,15+,19+/m1/s1	FEGVFSOLSHLDDV-VCBZYWHSSA-N	445.516	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)C)[C@@H](C)CO	C21H31N7O4				lincs	LSM-20036;	;formula	C21H31N7O4
chebi:125500				(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-6-(phenylmethylene)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one		429.509	C27H27NO4	C1CC1CN2CC[C@]34[C@@H]5C(=O)C(=CC6=CC=CC=C6)C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O	InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/t21-,25+,26+,27-/m1/s1	WXOUFNFMPVMGFZ-NVSKSXHLSA-N				lincs	LSM-37004;	;formula	C27H27NO4
chebi:17098		chebi:27280	chebi:9950	chebi:15306		veratraldehyde		Veratric aldehyde	Veratraldehyde	3,4-Dimethoxybenzaldehyde	C9H10O3	3,4-dimethoxybenzaldehyde	WJUFSDZVCOTFON-UHFFFAOYSA-N	COc1ccc(C=O)cc1OC	InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3	166.17390		chebi:22698	chebi:51681		wikipedia	Veratraldehyde;	;kegg	C02201;	;hmdb	HMDB32138;	;formula	C9H10O3;	;cas	120-14-9;	;reaxys	473899;	;pmid	24639673	2486268
chebi:90293				triacylglycerol 42:0		TG(42:0)	723.1607	C(C(OC(*)=O)COC(=O)*)OC(=O)*	C45H86O6	TAG(42:0)	triacylglycerol(42:0)		chebi:17855		formula	C45H86O6
chebi:58836				hexahomomethionine zwitterion		InChI=1S/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)	2-azaniumyl-10-(methylsulfanyl)decanoate	2-ammonio-10-(methylsulfanyl)decanoate	CSCCCCCCCCC([NH3+])C([O-])=O	C11H23NO2S	hexahomomethionine	XVGBKWQWYRNGDG-UHFFFAOYSA-N	233.37100				formula	C11H23NO2S
chebi:9469				Tetracaine hydrochloride		Protocaine (TN)	Tetracaine hydrochloride	C15H24N2O2.HCl				cas	136-47-0;	;kegg	D00741;	;formula	C15H24N2O2.HCl
chebi:16073		chebi:7185	chebi:21598	chebi:12553		N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate		CALMUTCFVFZDOC-NFHVHFPYSA-N	InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)68(80)69(63(48-75)87-71)88-70-64(72-60(13)76)67(79)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64+,65-,66-,67-,68-,69-,70+,71?/m1/s1	CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]1O	C71H118N2O17P2	1333.64730	2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-mannopyranosyl]-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose		chebi:26186		kegg	G00177;	;formula	C71H118N2O17P2
chebi:77948				isoliquiritigenin(1-)		5-hydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenolate	InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/p-1/b8-3+	C15H11O4	Oc1ccc(\\C=C\\C(=O)c2ccc(O)cc2[O-])cc1	DXDRHHKMWQZJHT-FPYGCLRLSA-M	isoliquiritigenin	255.24600				formula	C15H11O4
chebi:72758				sphinga-4E,8E-dienine(1+)		(2S,3R,4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-aminium	298.48390	sphinga-4,8-dienine	sphinga-4,8-diene(1+)	InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h10-11,14-15,17-18,20-21H,2-9,12-13,16,19H2,1H3/p+1/b11-10+,15-14+/t17-,18+/m0/s1	(4E,8E,d18:2)sphingosine(1+)	sphingadiene(1+)	C18H36NO2	RTQVJTLVVBJRJG-SEXYCKHXSA-O	CCCCCCCCC\\C=C\\CC\\C=C\\[C@@H](O)[C@@H]([NH3+])CO		chebi:84410		metacyc	CPD-8427;	;formula	C18H36NO2
chebi:39886				3-[(3S)-1-carbamimidoylpiperidin-3-yl]-L-alanine		C9H18N4O2	InChI=1S/C9H18N4O2/c10-7(8(14)15)4-6-2-1-3-13(5-6)9(11)12/h6-7H,1-5,10H2,(H3,11,12)(H,14,15)/t6-,7-/m0/s1	3-[(3S)-1-carbamimidoylpiperidin-3-yl]-L-alanine	[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])[C@@]1([H])C([H])([H])N(C([H])([H])C([H])([H])C1([H])[H])C(\\N([H])[H])=N\\[H]	3-PIPERIDYL-N-GUANIDINO-L-ALANINE	UOLLMTQKHMQZNJ-BQBZGAKWSA-N	214.26498		chebi:83822		pdbechem	3GA;	;formula	C9H18N4O2
chebi:57986				riboflavin(1-)		1-deoxy-1-(7,8-dimethyl-2,4-dioxo-2H-benzo[g]pteridin-3-id-10(4H)-yl)-D-ribitol	C17H19N4O6	riboflavin	Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	375.35600	InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/p-1/t11-,12+,14-/m0/s1	AUNGANRZJHBGPY-SCRDCRAPSA-M	7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridin-3-ide				beilstein	4924198;	;formula	C17H19N4O6
chebi:32268				trolnitrate phosphate		C6H12N4O9.2H3O4P	Trolnitrate phosphate				cas	588-42-1;	;kegg	D01756;	;formula	C6H12N4O9.2H3O4P
chebi:39349				4,6-dinitro-o-cresol		ZXVONLUNISGICL-UHFFFAOYSA-N	2,4-Dinitro-6-methylphenol	4,6-Dinitro-o-cresol	4,6-dinitro-o-cresol	DNOC	InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3	Cc1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O	C7H6N2O5	3,5-dinitro-2-hydroxytoluene	2-methyl-4,6-dinitrophenol	6-methyl-2,4-dinitrophenol	198.13290	Antinonnin				beilstein	2054389;	;kegg	C18653;	;formula	C7H6N2O5;	;cas	534-52-1;	;pmid	1960763	11775154;	;reaxys	2054389
chebi:76565				2-ammonioprop-2-enoate		UQBOJOOOTLPNST-UHFFFAOYSA-N	C3H5NO2	87.07730	InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)	2-aminoprop-2-enoate	[NH3+]C(=C)C([O-])=O				formula	C3H5NO2
chebi:116435				2-(3-nitrophenyl)-4,5-dioxo-1-phenyl-3-pyrrolidinecarboxylic acid ethyl ester		CCOC(=O)C1C(N(C(=O)C1=O)C2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-]	C19H16N2O6	InChI=1S/C19H16N2O6/c1-2-27-19(24)15-16(12-7-6-10-14(11-12)21(25)26)20(18(23)17(15)22)13-8-4-3-5-9-13/h3-11,15-16H,2H2,1H3	WPKPQGLQJCXHCR-UHFFFAOYSA-N	368.341				lincs	LSM-27889;	;formula	C19H16N2O6
chebi:66055				hyperinol B		3beta,22alpha-dihydroxy-20(30)-taraxastene-28,13beta-olide	InChI=1S/C30H46O4/c1-17-16-22(32)29-15-14-28(7)27(6)12-8-19-25(3,4)21(31)10-11-26(19,5)20(27)9-13-30(28,34-24(29)33)23(29)18(17)2/h18-23,31-32H,1,8-16H2,2-7H3/t18-,19+,20-,21+,22+,23-,26+,27-,28+,29-,30+/m1/s1	C30H46O4	QYROTRGSZYKHDK-WVDNJEOKSA-N	(3beta,19alpha,22alpha)-3,22-dihydroxy-13,28-epoxyurs-20(30)-en-28-one	[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@@]45OC(=O)[C@]6(CC[C@@]34C)[C@@H](O)CC(=C)[C@@H](C)[C@@]56[H])[C@@]1(C)CC[C@H](O)C2(C)C	470.68380		chebi:37581	chebi:35681		pmid	16880649;	;formula	C30H46O4;	;reaxys	10504503
chebi:129801				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-(2-thiazolyl)benzamide		C34H34F3N5O5S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@H]1CN(C)C(=O)NC5=CC=C(C=C5)C(F)(F)F)[C@H](C)CO	PRPSIXOCSCMWNX-GTNJKRJXSA-N	681.727	InChI=1S/C34H34F3N5O5S/c1-20-17-42(21(2)19-43)32(45)26-5-4-6-27(40-30(44)22-7-9-23(10-8-22)31-38-15-16-48-31)29(26)47-28(20)18-41(3)33(46)39-25-13-11-24(12-14-25)34(35,36)37/h4-16,20-21,28,43H,17-19H2,1-3H3,(H,39,46)(H,40,44)/t20-,21+,28-/m0/s1				lincs	LSM-41352;	;formula	C34H34F3N5O5S
chebi:107316				4-(phenylmethylthio)thieno[2,3-d]pyrimidine		C1=CC=C(C=C1)CSC2=NC=NC3=C2C=CS3	258.365	GEIHZHQRXYKYAE-UHFFFAOYSA-N	InChI=1S/C13H10N2S2/c1-2-4-10(5-3-1)8-17-13-11-6-7-16-12(11)14-9-15-13/h1-7,9H,8H2	C13H10N2S2				lincs	LSM-18670;	;formula	C13H10N2S2
chebi:63281				pseudaminic acid		ZJOSXOOPEBJBMC-LJRWBPDUSA-N	InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/t5-,8-,9-,10-,11-,13-/m0/s1	C13H22N2O8	[H][C@]1(O[C@@](O)(C[C@H](O)[C@@H]1NC(C)=O)C(O)=O)[C@@H](NC(C)=O)[C@H](C)O	5,7-diacetamido-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonic acid	334.32240	5,7-bis(acetylamino)-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonic acid				pmid	21984942	19218387	16120604	21158479	19166860;	;formula	C13H22N2O8;	;reaxys	9010355
chebi:129833				1-[(1R)-2-acetyl-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-(4-morpholinyl)ethanone		HUFFCJXPTCNNEK-IBGZPJMESA-N	InChI=1S/C23H30N4O5/c1-15(29)27-14-23(12-26(13-23)20(30)10-25-5-7-32-8-6-25)21-17-4-3-16(31-2)9-18(17)24-22(21)19(27)11-28/h3-4,9,19,24,28H,5-8,10-14H2,1-2H3/t19-/m0/s1	CC(=O)N1CC2(CN(C2)C(=O)CN3CCOCC3)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC	C23H30N4O5	442.509				lincs	LSM-41384;	;formula	C23H30N4O5
chebi:130039				(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC(=CC=C3)F)[C@@H](C)CO	InChI=1S/C27H35FN4O3/c1-19-15-32(20(2)18-33)27(34)24-13-21(9-7-11-30(3)4)14-29-26(24)35-25(19)17-31(5)16-22-8-6-10-23(28)12-22/h6,8,10,12-14,19-20,25,33H,11,15-18H2,1-5H3/t19-,20+,25-/m1/s1	482.591	C27H35FN4O3	UOHQMYXKCBJNRU-OHUGHZGNSA-N				lincs	LSM-41590;	;formula	C27H35FN4O3
chebi:37842				5-chloroindole-3-acetic acid		209.62876	OC(=O)Cc1c[nH]c2ccc(Cl)cc12	(5-chloro-1H-indol-3-yl)acetic acid	C10H8ClNO2	InChI=1S/C10H8ClNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)	5-chloroindole-3-acetic acid	ZEIRLSDFVXNFGG-UHFFFAOYSA-N	5-Cl-IAA		chebi:37843		beilstein	169652;	;cas	1912-45-4;	;formula	C10H8ClNO2
chebi:47911		chebi:8970	chebi:13793		S-substituted N-acetyl-L-cysteine		C5H8NO3SR	S-substituted N-acetyl-L-cysteines	S-Substituted N-acetyl-L-cysteine	CC(=O)N[C@@H](CS[*])C(O)=O	162.18700	Mercapturic acid				kegg	C05727;	;formula	C5H8NO3SR
chebi:112693				2-(2-methoxyphenyl)-1-oxo-N-[2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl]-4-isoquinolinecarboxamide		C28H27N5O4	497.546	MDYNVKNLFNKQJO-UHFFFAOYSA-N	COC1=CC=CC=C1N2C=C(C3=CC=CC=C3C2=O)C(=O)NCC(=O)N4CCN(CC4)C5=CC=CC=N5	InChI=1S/C28H27N5O4/c1-37-24-11-5-4-10-23(24)33-19-22(20-8-2-3-9-21(20)28(33)36)27(35)30-18-26(34)32-16-14-31(15-17-32)25-12-6-7-13-29-25/h2-13,19H,14-18H2,1H3,(H,30,35)		chebi:51569		lincs	LSM-24103;	;formula	C28H27N5O4
chebi:38971				meso-chimonanthine		[H][C@@]12Nc3ccccc3[C@@]1(CCN2C)[C@]12CCN(C)[C@@]1([H])Nc1ccccc21	346.46880	InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20+,21+,22-	HOYXPMHLHJOGHD-ZDNVTZCJSA-N	C22H26N4	(3aR,3a'S,8aR,8a'S)-1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole		chebi:38955		beilstein	7601922;	;formula	C22H26N4
chebi:124237				N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide		InChI=1S/C28H39N3O6S/c1-19-15-31(20(2)18-32)28(33)14-22-13-23(29-38(34,35)25-10-8-24(36-4)9-11-25)7-12-26(22)37-27(19)17-30(3)16-21-5-6-21/h7-13,19-21,27,29,32H,5-6,14-18H2,1-4H3/t19-,20+,27+/m1/s1	UJDQBCQJOGKHTG-JVAFGIKQSA-N	C28H39N3O6S	545.693	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO		chebi:35358		lincs	LSM-35679;	;formula	C28H39N3O6S
chebi:114620				3-[[(3-acetylanilino)-oxomethyl]amino]-2-thiophenecarboxylic acid methyl ester		C15H14N2O4S	RPYXURSFMWLPAE-UHFFFAOYSA-N	CC(=O)C1=CC(=CC=C1)NC(=O)NC2=C(SC=C2)C(=O)OC	InChI=1S/C15H14N2O4S/c1-9(18)10-4-3-5-11(8-10)16-15(20)17-12-6-7-22-13(12)14(19)21-2/h3-8H,1-2H3,(H2,16,17,20)	318.349		chebi:76224		lincs	LSM-26082;	;formula	C15H14N2O4S
chebi:48967				trans-2',3,4,4',6'-pentahydroxychalcone		InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/b4-2+	2',3,4,4',6'-Pentahydroxychalcone	288.25220	CRBYNQCDRNZCNX-DUXPYHPUSA-N	Oc1cc(O)c(C(=O)\\C=C\\c2ccc(O)c(O)c2)c(O)c1	(2E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one	C15H12O6		chebi:10836		kegg	C15525;	;formula	C15H12O6;	;lipid_maps_instance	LMPK12120271;	;beilstein	2153776	3402248;	;reaxys	2153776;	;knapsack	C00006973
chebi:106282				N-[[(2R,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide		C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@@H](C)CO	494.354	C22H25BrFN3O4	InChI=1S/C22H25BrFN3O4/c1-13-10-27(14(2)12-28)22(30)18-8-16(23)9-25-20(18)31-19(13)11-26(3)21(29)15-4-6-17(24)7-5-15/h4-9,13-14,19,28H,10-12H2,1-3H3/t13-,14-,19-/m0/s1	WRXISDPBFZAALF-NJSLBKSFSA-N				lincs	LSM-17643;	;formula	C22H25BrFN3O4
chebi:111				(-)-Quebrachitol		CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O	(-)-Quebrachitol	DSCFFEYYQKSRSV-FIZWYUIZSA-N	C7H14O6	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7-/m0/s1	194.183				cas	642-38-6;	;kegg	C08257;	;knapsack	C00001169;	;formula	C7H14O6
chebi:37907				(R)-nadifloxacin		(5R)-9-fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid	360.37952	JYJTVFIEFKZWCJ-SNVBAGLBSA-N	C[C@@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O	C19H21FN2O4	InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)/t10-/m1/s1		chebi:31889		beilstein	7084298;	;formula	C19H21FN2O4
chebi:102373				2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		XORJDKZTELKQNH-SDZNXMPUSA-N	InChI=1S/C24H28N2O6/c1-26(2)15-4-6-19-17(8-15)18-9-16(31-22(12-27)24(18)32-19)10-23(28)25-11-14-3-5-20-21(7-14)30-13-29-20/h3-8,16,18,22,24,27H,9-13H2,1-2H3,(H,25,28)/t16-,18-,22+,24+/m1/s1	C24H28N2O6	440.490	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC5=C(C=C4)OCO5				lincs	LSM-13724;	;formula	C24H28N2O6
chebi:104626				N-[(3S,9R,10S)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C35H52N4O6	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	InChI=1S/C35H52N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-34(42)28-14-8-7-9-15-28)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)33(41)16-12-19-37(4)5/h7-9,14-15,17-18,21,25-27,32,40H,10-13,16,19-20,22-24H2,1-6H3,(H,36,42)/t25-,26-,27-,32-/m0/s1	ZMTJRORPEDZKCY-UCDUTVGFSA-N	624.812		chebi:24995		lincs	LSM-15989;	;formula	C35H52N4O6
chebi:109210				N-[3-cyano-4-(4-methoxyphenyl)-5-methyl-2-thiophenyl]-2-methyl-3-pyrazolecarboxamide		QPSQPHLXEVIHPZ-UHFFFAOYSA-N	C18H16N4O2S	352.412	InChI=1S/C18H16N4O2S/c1-11-16(12-4-6-13(24-3)7-5-12)14(10-19)18(25-11)21-17(23)15-8-9-20-22(15)2/h4-9H,1-3H3,(H,21,23)	CC1=C(C(=C(S1)NC(=O)C2=CC=NN2C)C#N)C3=CC=C(C=C3)OC		chebi:51683		lincs	LSM-20607;	;formula	C18H16N4O2S
chebi:102917				2-[(3R,6aR,8R,10aR)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide		C25H27Cl2FN2O5	NLZWENHPOORBAO-UOGRCSNTSA-N	525.398	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl	InChI=1S/C25H27Cl2FN2O5/c26-19-7-5-15(9-20(19)27)11-29-24(32)10-17-6-8-22-23(35-17)14-34-13-16(31)12-30(22)25(33)18-3-1-2-4-21(18)28/h1-5,7,9,16-17,22-23,31H,6,8,10-14H2,(H,29,32)/t16-,17-,22-,23+/m1/s1				lincs	LSM-14263;	;formula	C25H27Cl2FN2O5
chebi:2412				acetylagmatine		N-(4-carbamimidamidobutyl)acetamide	[4-(acetylamino)butyl]guanidine	N-(4-{[amino(imino)methyl]amino}butyl)acetamide	CC(=O)NCCCCNC(N)=N	JMACEDIUUMWDIC-UHFFFAOYSA-N	N-(4-guanidinobutyl)acetamide	Acetylagmatine	InChI=1S/C7H16N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)	172.22830	C7H16N4O		chebi:27856		kegg	C02131;	;reaxys	1774242;	;formula	C7H16N4O
chebi:116601				LSM-28056		CCOC(=O)N1CCN(CC1)C2=[NH+]C=NC3=C2NC4=C3C=C(C=C4)F	C17H19FN5O2	VRAMQXNVVSJLFN-UHFFFAOYSA-O	344.364	InChI=1S/C17H18FN5O2/c1-2-25-17(24)23-7-5-22(6-8-23)16-15-14(19-10-20-16)12-9-11(18)3-4-13(12)21-15/h3-4,9-10,21H,2,5-8H2,1H3/p+1				lincs	LSM-28056;	;formula	C17H19FN5O2
chebi:114937				5-bromo-N-[3-(2-oxo-1-benzopyran-3-yl)phenyl]-2-furancarboxamide		LLNZVRCHUHIFMZ-UHFFFAOYSA-N	InChI=1S/C20H12BrNO4/c21-18-9-8-17(25-18)19(23)22-14-6-3-5-12(10-14)15-11-13-4-1-2-7-16(13)26-20(15)24/h1-11H,(H,22,23)	410.218	C20H12BrNO4	C1=CC=C2C(=C1)C=C(C(=O)O2)C3=CC(=CC=C3)NC(=O)C4=CC=C(O4)Br				lincs	LSM-26400;	;formula	C20H12BrNO4
chebi:93598				4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid		InChI=1S/C15H9ClN2O3/c16-12-4-2-1-3-11(12)14-17-13(18-21-14)9-5-7-10(8-6-9)15(19)20/h1-8H,(H,19,20)	C1=CC=C(C(=C1)C2=NC(=NO2)C3=CC=C(C=C3)C(=O)O)Cl	DBPJEBCHIMBDSU-UHFFFAOYSA-N	300.697	C15H9ClN2O3				lincs	LSM-4053;	;formula	C15H9ClN2O3
chebi:93759				[3-methyl-1-[[1-oxo-2-[[oxo(2-pyrazinyl)methyl]amino]-3-phenylpropyl]amino]butyl]boronic acid		GXJABQQUPOEUTA-UHFFFAOYSA-N	384.238	B(C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O	C19H25BN4O4	InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)				lincs	LSM-4264;	;formula	C19H25BN4O4
chebi:96312				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)[C@@H](C)CO	GSLUEEWCAUTOBV-XQBPLPMBSA-N	InChI=1S/C23H35N5O5S/c1-17-7-5-8-21(11-17)34(31,32)26(4)14-22-18(2)13-27(19(3)15-29)23(30)9-6-10-28-20(16-33-22)12-24-25-28/h5,7-8,11-12,18-19,22,29H,6,9-10,13-16H2,1-4H3/t18-,19+,22-/m1/s1	C23H35N5O5S	493.621		chebi:24995		lincs	LSM-7691;	;formula	C23H35N5O5S
chebi:20177				3-oxopentanoate		C5H7O3	3-oxopentanoate	CCC(=O)CC([O-])=O	InChI=1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1	3-oxovalerate	115.10728	FHSUFDYFOHSYHI-UHFFFAOYSA-M		chebi:133292	chebi:25798		beilstein	3933943;	;formula	C5H7O3
chebi:98409				methyl 2-[(2S,5S,6R)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetate		C15H20FNO6S	361.387	InChI=1S/C15H20FNO6S/c1-22-15(19)8-10-6-7-12(13(9-18)23-10)17-24(20,21)14-5-3-2-4-11(14)16/h2-5,10,12-13,17-18H,6-9H2,1H3/t10-,12-,13-/m0/s1	COC(=O)C[C@@H]1CC[C@@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2F	OBZPPVVKYJWSJI-DRZSPHRISA-N				lincs	LSM-9788;	;formula	C15H20FNO6S
chebi:89338				Lacto-N-difucopentaose II		O-alpha-L-Fucopyranosyl-(1->4)-O-[b-delta-galactopyranosyl-(1->3)]-O-2-acetamido-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)-O-[a-L-fucopyranosyl-(1->3)]- D-Glucose	N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5S)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide	O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[b-delta-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-beta-delta-galactopyranosyl-(1->4)]- D-Glucose	O-alpha-L-Fucopyranosyl-(1->4)-O-[b-D-galactopyranosyl-(1->3)]-O-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-[a-L-fucopyranosyl-(1->3)]- D-Glucose	[C@H]1([C@@H]([C@@H](O[C@]([C@H]1O)(O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@]3([C@H]([C@H](O[C@H]([C@@H]3O)O[C@@]([C@](O[C@@H]4O[C@H]([C@H]([C@H]([C@@H]4O)O)O)C)([C@H](O)C=O)[H])([C@H](O)CO)[H])CO)O)[H])NC(=O)C)O[C@@]5(O[C@@H]([C@@H]([C@@H]([C@H]5O)O)O)CO)[H])[H])C)O)O	QNSWVQWPVUZACH-ZQTNVGDNSA-N	C38H65NO29	999.914	O-a-L-Fucopyranosyl-(1->4)-O-[b-D-galactopyranosyl-(1->3)]-O-2-acetamido-2-deoxy-b-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)-O-[a-L-fucopyranosyl-(1->3)]- D-Glucose	InChI=1S/C38H65NO29/c1-9-18(48)22(52)25(55)35(59-9)64-29(12(46)4-40)30(13(47)5-41)65-38-28(58)33(21(51)15(7-43)62-38)68-34-17(39-11(3)45)32(67-37-27(57)24(54)20(50)14(6-42)61-37)31(16(8-44)63-34)66-36-26(56)23(53)19(49)10(2)60-36/h4,9-10,12-38,41-44,46-58H,5-8H2,1-3H3,(H,39,45)/t9-,10-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22+,23+,24-,25-,26-,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-/m0/s1	LNDFH II	O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[b-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]- D-Glucose	O-6-Deoxy-a-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-a-L-galactopyranosyl-(1->4)-O-[b-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-b-D-galactopyranosyl-(1->4)]- D-Glucose	Lacto-N-difucohexaose II				cas	62258-12-2;	;hmdb	HMDB01986;	;pmid	11787698	17002410	11787695	3274083	10837303	14530096;	;formula	C38H65NO29
chebi:340863				2-phospholactic acid		InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)	phospholactic acid	CSZRNWHGZPKNKY-UHFFFAOYSA-N	2-(phosphonooxy)propanoic acid	170.05780	CC(OP(O)(O)=O)C(O)=O	C3H7O6P	2-phospho-DL-lactic acid		chebi:36952		beilstein	1725492;	;pmid	12383012;	;formula	C3H7O6P
chebi:126902				LSM-38465		C[C@H]1C(=O)N(C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	415.484	OISGRMDYSXSLAB-SOHDHNSJSA-N	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-20-19(28-4)8-6-16(30-20)9-10-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16+,19-,20+/m0/s1	C22H29N3O5		chebi:24995		lincs	LSM-38465;	;formula	C22H29N3O5
chebi:73982				2-isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone		A-Factor	C13H22O4	(4R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)dihydrofuran-2(3H)-one	242.31140	REAWNMHCBIUKLZ-RWANSRKNSA-N	InChI=1S/C13H22O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-10,12,14H,3-8H2,1-2H3/t10-,12?/m1/s1	CC(C)CCCCC(=O)C1[C@H](CO)COC1=O		chebi:15734	chebi:22950		cas	51311-41-2;	;reaxys	4747237;	;pmid	19389771	21883521	21369994;	;formula	C13H22O4;	;metacyc	CPD-10135
chebi:79293				2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA		981.75100	InChI=1S/C34H46N7O19P3S/c1-17-11-18(55-4)12-20-19(17)5-6-21(42)24(20)33(47)64-10-9-36-23(43)7-8-37-31(46)28(45)34(2,3)14-57-63(53,54)60-62(51,52)56-13-22-27(59-61(48,49)50)26(44)32(58-22)41-16-40-25-29(35)38-15-39-30(25)41/h5-6,11-12,15-16,22,26-28,32,42,44-45H,7-10,13-14H2,1-4H3,(H,36,43)(H,37,46)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/t22-,26-,27-,28+,32-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)3-hydroxy-4-{[3-({2-[(2-hydroxy-7-methoxy-5-methyl-1-naphthoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-coenzyme A	NZEXFTJEVMQGIT-GMHMEAMDSA-N	COc1cc(C)c2ccc(O)c(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)n3cnc4c(N)ncnc34)c2c1	C34H46N7O19P3S		chebi:17984		metacyc	CPD-16521;	;formula	C34H46N7O19P3S;	;reaxys	11087474
chebi:10364				beta-Cyclocostunolide		C15H20O2	XUYAKPXYKQEFPD-SFDCQRBFSA-N	232.319	C[C@]12CCCC(=C)[C@@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2	beta-Cyclocostunolide	InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15+/m0/s1				cas	2221-82-1;	;kegg	C09384;	;knapsack	C00003242;	;formula	C15H20O2
chebi:95844				N-[[(2S,3S)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@@H](C)CO	C28H33N3O6	PGLSEMLPCXRKER-DPOKWSEZSA-N	InChI=1S/C28H33N3O6/c1-17-13-31(18(2)15-32)28(34)22-10-21(19-6-4-5-7-19)12-29-26(22)37-25(17)14-30(3)27(33)20-8-9-23-24(11-20)36-16-35-23/h6,8-12,17-18,25,32H,4-5,7,13-16H2,1-3H3/t17-,18-,25+/m0/s1	507.579				lincs	LSM-7223;	;formula	C28H33N3O6
chebi:92599				(6aS,12aS)-9-hydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6a,12a-dihydro-6H-[1]benzopyrano[3,4-b][1]benzopyran-12-one		CC(=CCC1=C(C=CC2=C1O[C@@H]3COC4=CC(=C(C=C4[C@@H]3C2=O)OC)OC)O)C	InChI=1S/C23H24O6/c1-12(2)5-6-13-16(24)8-7-14-22(25)21-15-9-18(26-3)19(27-4)10-17(15)28-11-20(21)29-23(13)14/h5,7-10,20-21,24H,6,11H2,1-4H3/t20-,21+/m1/s1	GBVCHRDRVDOMQV-RTWAWAEBSA-N	C23H24O6	396.434		chebi:72581		lincs	LSM-2748;	;formula	C23H24O6
chebi:63861				2-methylthioethanol		2-(methylsulfanyl)ethanol	Methyl 2-hydroxyethyl sulfide	S-Methylmercaptoethanol	beta-hydroxyethyl methyl sulfide	2-(Methylthio)ethanol	Hydroxyethyl methyl sulfide	2-Hydroxyethyl methyl sulfide	1-Hydroxy-2-(methylthio)-ethane	92.16000	WBBPRCNXBQTYLF-UHFFFAOYSA-N	Methylthioethanol	CSCCO	InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3	2-Methylmercaptoethanol	C3H8OS	beta-methylmercaptoethanol	beta-(methylthio)ethanol		chebi:15734	chebi:22327		hmdb	HMDB32425;	;formula	C3H8OS;	;cas	5271-38-5;	;patent	RU2436770;	;reaxys	1731081;	;pmid	15237961	21094391	3616261	6976954
chebi:122513				1-[(4S,7R,8S)-5-[cyclohexyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCCCC3)C	VUNNIGMMXHQHNM-OHUGHZGNSA-N	InChI=1S/C28H44N4O5/c1-6-14-29-28(35)30-22-12-13-24-23(15-22)27(34)31(4)17-25(36-5)19(2)16-32(20(3)18-37-24)26(33)21-10-8-7-9-11-21/h12-13,15,19-21,25H,6-11,14,16-18H2,1-5H3,(H2,29,30,35)/t19-,20+,25-/m1/s1	C28H44N4O5	516.674		chebi:24995		lincs	LSM-33956;	;formula	C28H44N4O5
chebi:37729				beta-L-fructopyranose		OC[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O	180.15588	C6H12O6	beta-L-fructopyranose	InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1	LKDRXBCSQODPBY-AZGQCCRYSA-N		chebi:37715		beilstein	2206303;	;formula	C6H12O6
chebi:81617				1-Hydroxypyrene-7,8-oxide		Oc1ccc2ccc3=CC4OC4c4ccc1c2c34	C16H10O2	InChI=1S/C16H10O2/c17-12-6-3-8-1-2-9-7-13-16(18-13)11-5-4-10(12)14(8)15(9)11/h1-7,13,16-17H	MCPCTMSTXTVYSJ-UHFFFAOYSA-N	234.24940		chebi:25962		kegg	C18266;	;formula	C16H10O2
chebi:116528				N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]benzamide		C25H25N3O	CN(C)C1=CC=C(C=C1)C(CNC(=O)C2=CC=CC=C2)C3=CNC4=CC=CC=C43	InChI=1S/C25H25N3O/c1-28(2)20-14-12-18(13-15-20)22(16-27-25(29)19-8-4-3-5-9-19)23-17-26-24-11-7-6-10-21(23)24/h3-15,17,22,26H,16H2,1-2H3,(H,27,29)	383.486	JXQXXCHEVVHQBR-UHFFFAOYSA-N				lincs	LSM-27982;	;formula	C25H25N3O
chebi:59620				GPL-1		Mycobacterium avium serocomplex glycopeptidolipid	PZOHPVWRSNXCRP-QRCCJXOFSA-N	InChI=1S/C71H126N4O19/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-39-42-53(76)44-55(77)74-54(43-52-40-37-36-38-41-52)67(85)75-56(48(4)90-71-65(60(81)58(79)50(6)92-71)94-70-61(82)59(80)57(78)49(5)91-70)68(86)73-47(3)66(84)72-46(2)45-89-69-62(83)64(88-9)63(87-8)51(7)93-69/h36-38,40-41,46-51,53-54,56-65,69-71,76,78-83H,10-35,39,42-45H2,1-9H3,(H,72,84)(H,73,86)(H,74,77)(H,75,85)/t46-,47+,48+,49-,50-,51-,53?,54+,56+,57-,58+,59+,60+,61+,62+,63-,64-,65+,69?,70-,71?/m0/s1	1339.77550	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O	C71H126N4O19		chebi:59375		pmid	2476400;	;formula	C71H126N4O19
chebi:70135				Nakijinol B		7-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-1,3-benzoxazole-5,6-diol	355.47060	InChI=1S/C22H29NO3/c1-13-6-5-7-18-21(13,3)9-8-14(2)22(18,4)11-15-19(25)17(24)10-16-20(15)26-12-23-16/h10,12,14,18,24-25H,1,5-9,11H2,2-4H3/t14-,18+,21+,22+/m0/s1	VRCMSDQYPBPHCD-YVUMSICPSA-N	[H][C@@]12CCCC(=C)[C@@]1(C)CC[C@H](C)[C@@]2(C)Cc1c(O)c(O)cc2ncoc12	C22H29NO3				pmid	21155589;	;formula	C22H29NO3
chebi:85587				9-hydroperoxy-10E-octadecenoic acid		9-HpOME	9-hydroperoxy-10E-octadecenoic acid	CCCCCCC\\C=C\\C(CCCCCCCC(O)=O)OO	C18H34O4	314.46020	DIKRZYGTMAMIKZ-SDNWHVSQSA-N	trans-9-hydroperoxyoctadec-10-enoic acid	(10E)-9-hydroperoxyoctadec-10-enoic acid	InChI=1S/C18H34O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h11,14,17,21H,2-10,12-13,15-16H2,1H3,(H,19,20)/b14-11+		chebi:64009		lipid_maps_instance	LMFA02000117;	;pmid	21852690;	;formula	C18H34O4;	;reaxys	5037051
chebi:57246				deoxygluconolactone		deoxygluconolactones		chebi:22302		formula	
chebi:69173				trigoheterin E, (rel)-		VUPIVOZJYBEXBH-UXXZJWSNSA-N	C34H36O9	[H][C@]12O[C@@]1(C)[C@@H](O)[C@]1(O)C(=O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1	InChI=1S/C34H36O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-15,18-19,22-23,25-27,29,37-38H,1,16H2,2-5H3/t18-,19+,22+,23-,25-,26+,27+,29+,30+,31+,32-,33-,34?/m0/s1	588.64420				pmid	22122667;	;formula	C34H36O9
chebi:110998				1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		WONHJTSKSOPZKP-WBJWTPEXSA-N	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C	C31H49N5O6	587.752	InChI=1S/C31H49N5O6/c1-8-14-35(7)18-28-20(2)17-36(21(3)19-37)30(38)26-16-25(32-31(39)33-29-23(5)34-42-24(29)6)12-13-27(26)41-22(4)11-9-10-15-40-28/h12-13,16,20-22,28,37H,8-11,14-15,17-19H2,1-7H3,(H2,32,33,39)/t20-,21+,22+,28-/m0/s1		chebi:24995		lincs	LSM-22442;	;formula	C31H49N5O6
chebi:34101				1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene		InChI=1S/C20H24N4O9S/c21-12(20(30)31)5-7-16(25)23-13(19(29)22-8-17(26)27)9-34-15-6-4-10-11(18(15)28)2-1-3-14(10)24(32)33/h1-4,6,12-13,15,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/t12-,13-,15?,18?/m0/s1	N[C@@H](CCC(=O)N[C@@H](CSC1C=Cc2c(cccc2[N+]([O-])=O)C1O)C(=O)NCC(O)=O)C(O)=O	SFJZEQDXMXSLGC-RJXQQRCHSA-N	C20H24N4O9S	496.493	1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene		chebi:16670		kegg	C14805;	;formula	C20H24N4O9S
chebi:84004				(S)-triadimefon		293.74900	InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3/t13-/m0/s1	(1S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one	C14H16ClN3O2	WURBVZBTWMNKQT-ZDUSSCGKSA-N	CC(C)(C)C(=O)[C@H](Oc1ccc(Cl)cc1)n1cncn1		chebi:84002		cas	89497-67-6;	;reaxys	20863308;	;formula	C14H16ClN3O2
chebi:84984				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:2)		C90H156N4O40	GD1-d18:1/24:2	1934.20444	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O		chebi:36542		formula	C90H156N4O40
chebi:81701				(R)-Chiral alcohol		319.35200	CC(=O)C1=C(C[C@@H](O)CC(=O)S[*])Cc2cccc(O)c2C1=O	C16H15O5S				kegg	C18355;	;formula	C16H15O5S
chebi:27519		chebi:20261	chebi:1739		4,4'-Dichlorobenzophenone		C13H8Cl2O	Clc1ccc(cc1)C(=O)c1ccc(Cl)cc1	bis(4-chlorophenyl)methanone	InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H	4,4'-dichlorobenzophenone	4,4'-Dichlorobenzophenone	DBP	OKISUZLXOYGIFP-UHFFFAOYSA-N	251.108		chebi:23135		cas	90-98-2;	;um-bbd_compid	c0504;	;kegg	C06643;	;formula	C13H8Cl2O
chebi:88399				DG(18:1(11Z)/20:4(5Z,8Z,11Z,14Z)/0:0)		1-Vaccenoyl-2-arachidonoyl-sn-glycerol	Diacylglycerol	DG(18:1/20:4)	Diglyceride	Diacylglycerol(18:1w7/20:4w6)	DG(38:5)	(2S)-1-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	Diacylglycerol(18:1n7/20:4n6)	DG(18:1w7/20:4w6)	Diacylglycerol(38:5)	DAG(18:1w7/20:4w6)	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22,24,28,30,39,42H,3-10,12,15,18,20-21,23,25-27,29,31-38H2,1-2H3/b13-11-,16-14-,19-17-,24-22-,30-28-/t39-/m0/s1	DAG(38:5)	DAG(18:1n7/20:4n6)	642.993	UUDOMEYLXRMHOC-FXHMYPJMSA-N	Diacylglycerol(18:1/20:4)	DG(18:1n7/20:4n6)	DAG(18:1/20:4)	C41H70O5	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O		chebi:18035		hmdb	HMDB07199;	;pmid	20671299;	;formula	C41H70O5
chebi:112143				4-chloro-N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		PRLREIFIMPFNBP-QQMNAOGKSA-N	C24H32ClN3O5S	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C	510.048	InChI=1S/C24H32ClN3O5S/c1-16-13-27(3)17(2)15-33-22-11-8-19(12-21(22)24(29)28(4)14-23(16)32-5)26-34(30,31)20-9-6-18(25)7-10-20/h6-12,16-17,23,26H,13-15H2,1-5H3/t16-,17-,23-/m0/s1		chebi:24995		lincs	LSM-23555;	;formula	C24H32ClN3O5S
chebi:132224				4-O-(\{poly[(2R)-1-glycerylphosphonato]\}-[2R]-1-glycerylphosphonato)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate polyanion		4-O-({poly[(2R)-glycerylphospho]}-(2R)-glycerylphospho)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate	0.0	(C3H6O5P)n.C74H122N2O22P3				metacyc	Teichoic-P-Gro;	;formula	(C3H6O5P)n.C74H122N2O22P3
chebi:73062				O-[(9Z)-3-hydroxytetradec-9-enoyl]carnitine		JPNOKZQZVLXQNC-HJWRWDBZSA-N	3-{[(9Z)-3-hydroxytetradec-9-enoyl]oxy}-4-(trimethylammonio)butanoate	InChI=1S/C21H39NO5/c1-5-6-7-8-9-10-11-12-13-14-18(23)15-21(26)27-19(16-20(24)25)17-22(2,3)4/h8-9,18-19,23H,5-7,10-17H2,1-4H3/b9-8-	CCCC\\C=C/CCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	C21H39NO5	385.53810		chebi:86067		pmid	23315938;	;formula	C21H39NO5
chebi:31730				Isopaque		C12H10I3N2O4.Na	Isopaque	Metrizoate sodium				cas	7225-61-8;	;kegg	D01880;	;formula	C12H10I3N2O4.Na
chebi:120880				3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(2-oxolanylmethyl)-5-tetrazolyl]methyl]-6-ethyl-1H-quinolin-2-one		InChI=1S/C25H33N7O2/c1-2-17-7-8-22-18(13-17)14-21(25(33)26-22)23(31-11-10-30-9-3-5-19(30)15-31)24-27-28-29-32(24)16-20-6-4-12-34-20/h7-8,13-14,19-20,23H,2-6,9-12,15-16H2,1H3,(H,26,33)	CCC1=CC2=C(C=C1)NC(=O)C(=C2)C(C3=NN=NN3CC4CCCO4)N5CCN6CCCC6C5	C25H33N7O2	RPSAIRVSTJFWPO-UHFFFAOYSA-N	463.576				lincs	LSM-32323;	;formula	C25H33N7O2
chebi:85745				triacylglycerol 55:5		[*]C(=O)OCC(COC([*])=O)OC([*])=O	895.4269	C58H102O6	TAG(55:5)	TG(55:5)		chebi:17855		formula	C58H102O6
chebi:3305				Calcimycin		Calcimycin	Ionophore A23187	InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16+,17+,18?,22-,27-,29?/m0/s1	CNc1ccc2oc(C[C@@H]3OC4(CC[C@@H]3C)O[C@H](C(C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(O)=O	C29H37N3O6	523.622	HIYAVKIYRIFSCZ-CVXKHCKVSA-N		chebi:22495		cas	52665-69-7;	;lincs	LSM-22620;	;kegg	C11309;	;formula	C29H37N3O6
chebi:46817				7H-purine-2,6,8-triol		C5H4N4O3	InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)	LEHOTFFKMJEONL-UHFFFAOYSA-N	Oc1nc(O)c2[nH]c(O)nc2n1	7H-purine-2,6,8-triol	168.11042		chebi:27226		beilstein	882682;	;formula	C5H4N4O3
chebi:74833				1-linolenoyl-2-oleoyl-sn-glycero-3-phosphate		CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC)COP(O)(O)=O	(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(phosphonooxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	696.93410	InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,37H,3-4,6,8-10,12,14-16,21-36H2,1-2H3,(H2,42,43,44)/b7-5-,13-11-,19-17-,20-18-/t37-/m1/s1	PA(18:3(9Z,12Z,15Z)/18:1(9Z))	1-(9Z,12Z,15Z)-octadecatrienoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate	C39H69O8P	LXKCDRKFJMBKAN-DEXHSTLTSA-N	1-(9Z,12Z,15Z-octadecatrienoyl)-2-(9Z-octadecenoyl)-glycero-3-phosphate		chebi:29089		formula	C39H69O8P;	;lipid_maps_instance	LMGP10010873
chebi:102738				1-[(2R,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-3-propan-2-ylurea		RKCCKXKETMZMSY-VWYCJHECSA-N	CC(C)NC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CCN	InChI=1S/C12H25N3O3/c1-8(2)14-12(17)15-10-4-3-9(5-6-13)18-11(10)7-16/h8-11,16H,3-7,13H2,1-2H3,(H2,14,15,17)/t9-,10+,11+/m1/s1	259.346	C12H25N3O3				lincs	LSM-14084;	;formula	C12H25N3O3
chebi:126671				1-[[(3R,9S,10S)-16-[[(4-fluoroanilino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		629.764	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	InChI=1S/C33H48FN5O6/c1-21(2)35-33(43)38(6)19-30-22(3)18-39(23(4)20-40)31(41)28-17-27(37-32(42)36-26-12-10-25(34)11-13-26)14-15-29(28)45-24(5)9-7-8-16-44-30/h10-15,17,21-24,30,40H,7-9,16,18-20H2,1-6H3,(H,35,43)(H2,36,37,42)/t22-,23+,24+,30+/m0/s1	DHTRKFATNYGVIW-QXFFIUSXSA-N	C33H48FN5O6		chebi:24995		lincs	LSM-38234;	;formula	C33H48FN5O6
chebi:66354				venturamide B		518.60900	InChI=1S/C22H26N6O5S2/c1-8(2)14-21-24-12(6-34-21)17(30)23-9(3)20-28-16(11(5)33-20)19(32)27-15(10(4)29)22-25-13(7-35-22)18(31)26-14/h6-10,14-15,29H,1-5H3,(H,23,30)(H,26,31)(H,27,32)/t9-,10-,14-,15-/m1/s1	BJJVHBJYOXGRRO-XEQNPHJVSA-N	(4R,11R,18R)-11-[(1R)-1-hydroxyethyl]-4,7-dimethyl-18-(propan-2-yl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1(5,8).1(12,15)]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione	C22H26N6O5S2	CC(C)[C@H]1NC(=O)c2csc(n2)[C@H](NC(=O)c2nc(oc2C)[C@@H](C)NC(=O)c2csc1n2)[C@@H](C)O		chebi:24613		reaxys	11058869;	;formula	C22H26N6O5S2;	;pmid	17328572
chebi:106286				4-fluoro-N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C27H35FN2O6S2/c1-19(2)7-6-8-22-9-14-27-25(15-22)36-26(20(3)16-30(21(4)18-31)38(27,34)35)17-29(5)37(32,33)24-12-10-23(28)11-13-24/h9-15,19-21,26,31H,7,16-18H2,1-5H3/t20-,21+,26-/m0/s1	566.708	C27H35FN2O6S2	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO	ULJKHWQRDIVXQP-UZINWLIJSA-N		chebi:35358		lincs	LSM-17647;	;formula	C27H35FN2O6S2
chebi:31997				N,N-dimethylethanolamine phosphate		demanyl phosphate	phosphodimethylethanolamine	2-(dimethylamino)ethyl dihydrogen phosphate	phosphoric acid, mono(2-(dimethylamino)ethyl) ester	BLHVJAAEHMLMOI-UHFFFAOYSA-N	C4H12NO4P	InChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)	169.11618	2-dimethylaminoethyl phosphate	CN(C)CCOP(O)(O)=O	Phosphodimethylethanolamine				cas	6909-62-2;	;beilstein	1766898;	;kegg	C13482;	;formula	C4H12NO4P
chebi:92610				1-[(4-methylphenyl)methyl]-4-[4-(4-methylphenyl)-1-piperazinyl]pyrazolo[3,4-d]pyrimidine		InChI=1S/C24H26N6/c1-18-3-7-20(8-4-18)16-30-24-22(15-27-30)23(25-17-26-24)29-13-11-28(12-14-29)21-9-5-19(2)6-10-21/h3-10,15,17H,11-14,16H2,1-2H3	CC1=CC=C(C=C1)CN2C3=C(C=N2)C(=NC=N3)N4CCN(CC4)C5=CC=C(C=C5)C	OJTUEASMVVJXHR-UHFFFAOYSA-N	C24H26N6	398.504				lincs	LSM-2762;	;formula	C24H26N6
chebi:83936				15-hydroxypalmitate		15-hydroxyhexadecanoate	271.41610	InChI=1S/C16H32O3/c1-15(17)13-11-9-7-5-3-2-4-6-8-10-12-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1	CC(O)CCCCCCCCCCCCCC([O-])=O	WQPQDBIUAFINBH-UHFFFAOYSA-M	C16H31O3		chebi:59835	chebi:57560		formula	C16H31O3
chebi:112088				N-[(4S,7S,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		481.607	VDBLZQGQIDKANX-CKJXQJPGSA-N	InChI=1S/C23H35N3O6S/c1-15-12-26(22(27)10-17-6-7-17)16(2)14-32-20-9-8-18(24-33(5,29)30)11-19(20)23(28)25(3)13-21(15)31-4/h8-9,11,15-17,21,24H,6-7,10,12-14H2,1-5H3/t15-,16-,21+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3	C23H35N3O6S		chebi:24995		lincs	LSM-23501;	;formula	C23H35N3O6S
chebi:65946				ganoderone C		C30H46O4	5alpha-lanosta-8-ene-24,25-epoxy-26-hydroxy-3,7-dione	DHGMYNLRIYMOGS-ZWETUDJHSA-N	26-hydroxy-24,25-epoxylanost-8-ene-3,7-dione	[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3=O)[C@H](C)CCC1OC1(C)CO	InChI=1S/C30H46O4/c1-18(8-9-24-30(7,17-31)34-24)19-10-15-29(6)25-20(11-14-28(19,29)5)27(4)13-12-23(33)26(2,3)22(27)16-21(25)32/h18-19,22,24,31H,8-17H2,1-7H3/t18-,19-,22+,24?,27-,28-,29+,30?/m1/s1	470.68380		chebi:32955	chebi:46640	chebi:15734		reaxys	15775258;	;formula	C30H46O4;	;pmid	16378363
chebi:60571				alpha-D-Kdo-4P-(2->6)-beta-D-GlcNAc-OAll		allyl 3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranoside	CWFSTGOYZOMKLM-IEARWBBGSA-N	[H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](OCC=C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO	allyl 2-acetamido-2-deoxy-6-O-(3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl)-beta-D-glucopyranoside	561.42820	InChI=1S/C19H32NO16P/c1-3-4-32-17-12(20-8(2)22)15(26)13(24)11(34-17)7-33-19(18(27)28)5-10(36-37(29,30)31)14(25)16(35-19)9(23)6-21/h3,9-17,21,23-26H,1,4-7H2,2H3,(H,20,22)(H,27,28)(H2,29,30,31)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,19-/m1/s1	C19H32NO16P	alpha-Kdo-4P-GlcNac-All				pmid	9044290;	;formula	C19H32NO16P
chebi:69419				opacaline C		InChI=1S/C15H16BrN5.2C2HF3O2/c16-9-3-4-10-11-5-7-19-12(2-1-6-20-15(17)18)14(11)21-13(10)8-9;2*3-2(4,5)1(6)7/h3-5,7-8,21H,1-2,6H2,(H4,17,18,20);2*(H,6,7)	[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.NC(=[NH2+])NCCCc1[nH+]ccc2c3ccc(Br)cc3[nH]c12	C19H18BrF6N5O4	574.27200	RYOYDUHMAPUGGS-UHFFFAOYSA-N				pmid	21846091;	;formula	C19H18BrF6N5O4
chebi:97160				N-[(5R,6S,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C21H33N3O7S	ALCDIEWMKTXBKO-DOXZYTNZSA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	InChI=1S/C21H33N3O7S/c1-14-10-24(20(25)13-29-4)15(2)12-31-18-9-16(22-32(6,27)28)7-8-17(18)21(26)23(3)11-19(14)30-5/h7-9,14-15,19,22H,10-13H2,1-6H3/t14-,15-,19-/m0/s1	471.570		chebi:24995		lincs	LSM-8539;	;formula	C21H33N3O7S
chebi:120940				3-[(2-adamantylamino)-oxomethyl]-1-methylsulfonyl-1-pentylurea		C18H31N3O4S	MQHSAUVPLHLUJO-UHFFFAOYSA-N	CCCCCN(C(=O)NC(=O)NC1C2CC3CC1CC(C2)C3)S(=O)(=O)C	InChI=1S/C18H31N3O4S/c1-3-4-5-6-21(26(2,24)25)18(23)20-17(22)19-16-14-8-12-7-13(10-14)11-15(16)9-12/h12-16H,3-11H2,1-2H3,(H2,19,20,22,23)	385.523		chebi:76983		lincs	LSM-32383;	;formula	C18H31N3O4S
chebi:86599				coniferyl p-coumarate		(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate	COc1cc(\\C=C\\COC(=O)\\C=C\\c2ccc(O)cc2)ccc1O	C19H18O5	UPNLRNQUIJXYPN-LFWRRJNUSA-N	InChI=1S/C19H18O5/c1-23-18-13-15(6-10-17(18)21)3-2-12-24-19(22)11-7-14-4-8-16(20)9-5-14/h2-11,13,20-21H,12H2,1H3/b3-2+,11-7+	326.34320		chebi:25235	chebi:36087		reaxys	7649308;	;formula	C19H18O5
chebi:53176				4-methylocta-2,4,6-trienedial		C9H10O2	HLZZDTVXNYNFKH-BNFXUGDESA-N	InChI=1S/C9H10O2/c1-9(6-4-8-11)5-2-3-7-10/h2-8H,1H3/b3-2+,6-4+,9-5+	(2E,4E,6E)-4-methylocta-2,4,6-trienedial	[H]C(=O)\\C=C\\C=C(C)\\C=C\\C([H])=O	150.17450		chebi:51688	chebi:38124		pmid	15342640;	;formula	C9H10O2
chebi:99058				3,5-dichloro-N-[(2S,3R)-4-[[(4-fluoroanilino)-oxomethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzamide		C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)C(=O)C2=CC(=CC(=C2)Cl)Cl)OC	C24H30Cl2FN3O4	IBBRHRMMLVXSHB-XCGNWRKASA-N	InChI=1S/C24H30Cl2FN3O4/c1-15(12-30(16(2)14-31)24(33)28-21-7-5-20(27)6-8-21)22(34-4)13-29(3)23(32)17-9-18(25)11-19(26)10-17/h5-11,15-16,22,31H,12-14H2,1-4H3,(H,28,33)/t15-,16-,22-/m1/s1	514.418				lincs	LSM-10437;	;formula	C24H30Cl2FN3O4
chebi:83840				(R)-oxpoconazole		{(2R)-2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl}(1H-imidazol-1-yl)methanone	InChI=1S/C19H24ClN3O2/c1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15/h6-9,11-12,14H,4-5,10,13H2,1-3H3/t19-/m1/s1	C19H24ClN3O2	CC1(C)CO[C@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1	361.86600	FJBGIXKIXPUXBY-LJQANCHMSA-N		chebi:83837		formula	C19H24ClN3O2
chebi:127364				1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(3-pyridinylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoro-1-propanone		C1[C@@H]2[C@@H]([C@@H](N2CC3=CN=CC=C3)CO)C4=CC=CC=C4N1C(=O)CC(F)(F)F	C20H20F3N3O2	MLJFMAHJLRFJJA-AOIWGVFYSA-N	391.388	InChI=1S/C20H20F3N3O2/c21-20(22,23)8-18(28)26-11-16-19(14-5-1-2-6-15(14)26)17(12-27)25(16)10-13-4-3-7-24-9-13/h1-7,9,16-17,19,27H,8,10-12H2/t16-,17+,19+/m1/s1				lincs	LSM-38922;	;formula	C20H20F3N3O2
chebi:124909				4,4,4-trifluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		C29H37F3N4O6	VEHMDLCOBQDSJJ-CEYNDMKZSA-N	InChI=1S/C29H37F3N4O6/c1-18-15-36(19(2)17-37)27(39)14-20-13-22(33-26(38)11-12-29(30,31)32)7-10-24(20)42-25(18)16-35(3)28(40)34-21-5-8-23(41-4)9-6-21/h5-10,13,18-19,25,37H,11-12,14-17H2,1-4H3,(H,33,38)(H,34,40)/t18-,19+,25-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO	594.624				lincs	LSM-36351;	;formula	C29H37F3N4O6
chebi:96670				N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		529.650	LMGISOPGJGQDCH-RLSLOFABSA-N	C27H35N3O6S	CCCC#CC1=CC2=C(N=C1)O[C@H]([C@H](CN(C2=O)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC(=C3)OC	InChI=1S/C27H35N3O6S/c1-6-7-8-10-21-13-24-26(28-15-21)36-25(19(2)16-30(27(24)32)20(3)18-31)17-29(4)37(33,34)23-12-9-11-22(14-23)35-5/h9,11-15,19-20,25,31H,6-7,16-18H2,1-5H3/t19-,20-,25-/m0/s1		chebi:35358		lincs	LSM-8049;	;formula	C27H35N3O6S
chebi:103048				N-[(1S,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C21H28N2O5/c1-23(2)20(26)10-14-9-16-15-8-13(22-19(25)7-12-3-4-12)5-6-17(15)28-21(16)18(11-24)27-14/h5-6,8,12,14,16,18,21,24H,3-4,7,9-11H2,1-2H3,(H,22,25)/t14-,16+,18-,21-/m0/s1	388.458	PPHZKQYZEIZDOF-WTFQOOOSSA-N	CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4	C21H28N2O5				lincs	LSM-14394;	;formula	C21H28N2O5
chebi:112017				N-[(5S,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		InChI=1S/C26H35N3O4/c1-18-15-28(3)19(2)17-33-23-14-21(27-25(30)13-20-9-7-6-8-10-20)11-12-22(23)26(31)29(4)16-24(18)32-5/h6-12,14,18-19,24H,13,15-17H2,1-5H3,(H,27,30)/t18-,19-,24-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C	GLJKQBVQGMWNRJ-KHCICDEESA-N	C26H35N3O4	453.575		chebi:24995		lincs	LSM-23430;	;formula	C26H35N3O4
chebi:93747				4-[[(4-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)thio]methyl]benzoic acid methyl ester		COC(=O)C1=CC=C(C=C1)CSC2=NC(=O)C3=C(N2)CCC3	XDOXZFXJIASILF-UHFFFAOYSA-N	C16H16N2O3S	316.377	InChI=1S/C16H16N2O3S/c1-21-15(20)11-7-5-10(6-8-11)9-22-16-17-13-4-2-3-12(13)14(19)18-16/h5-8H,2-4,9H2,1H3,(H,17,18,19)		chebi:36054		lincs	LSM-4248;	;formula	C16H16N2O3S
chebi:16961		chebi:36570	chebi:6606	chebi:14542		monoacylglycerol phosphate		monoacylglycerophosphate	Lysophospholipid	monoacylglycerophosphates	monoacylglycerol phosphates	lysophospholipids		chebi:37739		formula	
chebi:65972				sodium globostellatate D		C31H45NaO6	InChI=1S/C31H46O6.Na/c1-19(12-13-25(37-8)28(3,4)36)10-9-11-20(2)26-21(32)18-23-29(5)17-15-24(33)31(7,27(34)35)22(29)14-16-30(23,26)6;/h9-13,22-25,33,36H,14-18H2,1-8H3,(H,34,35);/q;+1/p-1/b11-9+,13-12+,19-10+,26-20+;/t22-,23+,24-,25?,29+,30+,31-;/m1./s1	sodium (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-hydroxy-3-[(3E,5E,7E)-10-hydroxy-9-methoxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylate	536.67520	[Na+].[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\\C3=C(C)/C=C/C=C(C)/C=C/C(OC)C(C)(C)O)[C@@]1(C)CC[C@@H](O)[C@]2(C)C([O-])=O	CERBHPPRQFHGMC-PULODHPASA-M				chemspider	10476144;	;pmid	8778241;	;formula	C31H45NaO6
chebi:125609				(2,3,4-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone		C13H10O7	C1=CC(=C(C(=C1C(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O	InChI=1S/C13H10O7/c14-7-2-1-6(11(18)13(7)20)10(17)5-3-8(15)12(19)9(16)4-5/h1-4,14-16,18-20H	XEDWWPGWIXPVRQ-UHFFFAOYSA-N	278.215		chebi:22726		lincs	LSM-37157;	;formula	C13H10O7
chebi:80771				Pachydictyol A		288.46750	C[C@H](CCC=C(C)C)[C@@H]1CCC(=C)[C@@H]2CC=C(C)[C@H]2[C@@H]1O	InChI=1S/C20H32O/c1-13(2)7-6-8-14(3)18-12-9-15(4)17-11-10-16(5)19(17)20(18)21/h7,10,14,17-21H,4,6,8-9,11-12H2,1-3,5H3/t14-,17+,18+,19-,20-/m1/s1	KFIZBQZEEKZCAT-RBUQIHAASA-N	C20H32O				cas	50299-47-3;	;kegg	C16858;	;formula	C20H32O
chebi:3204				Bucharidine		331.407	C19H25NO4	Bucharidine	CC(c1c(O)c2ccccc2[nH]c1=O)C1(C)CCC(O)C(C)(C)O1	FNNBYKQCHDQXOO-UHFFFAOYSA-N	InChI=1S/C19H25NO4/c1-11(19(4)10-9-14(21)18(2,3)24-19)15-16(22)12-7-5-6-8-13(12)20-17(15)23/h5-8,11,14,21H,9-10H2,1-4H3,(H2,20,22,23)				cas	25865-94-5;	;kegg	C10652;	;knapsack	C00002143;	;formula	C19H25NO4
chebi:39894				N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-L-prolinamide		464.58282	N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-L-prolinamide	MIEXIWNUQBMNML-ZBFHGGJFSA-N	InChI=1S/C21H32N6O4S/c22-19(23)15-12-32-17(26-15)10-25-20(30)16-7-4-8-27(16)21(31)14(24-11-18(28)29)9-13-5-2-1-3-6-13/h12-14,16,24H,1-11H2,(H3,22,23)(H,25,30)(H,28,29)/t14-,16+/m1/s1	[H]OC(=O)C([H])([H])N([H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])C([H])([H])c1nc(c([H])s1)C(=N\\[H])\\N([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	C21H32N6O4S	N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({4-[(E)-AMINO(IMINO)METHYL]-1,3-THIAZOL-2-YL}METHYL)-L-PROLINAMIDE		chebi:46761		pdbechem	34P;	;formula	C21H32N6O4S
chebi:108865				4-(dimethylamino)-N-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		InChI=1S/C29H41FN4O6S/c1-20-17-34(21(2)19-35)29(37)16-22-15-24(31-28(36)7-6-14-32(3)4)10-13-26(22)40-27(20)18-33(5)41(38,39)25-11-8-23(30)9-12-25/h8-13,15,20-21,27,35H,6-7,14,16-19H2,1-5H3,(H,31,36)/t20-,21-,27-/m1/s1	QROKXOKLOVAMIJ-LGVUCKNBSA-N	592.725	C29H41FN4O6S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO		chebi:35358		lincs	LSM-20264;	;formula	C29H41FN4O6S
chebi:30507				trifluoridonitridosulfur		UQUPGRNSXINWBS-UHFFFAOYSA-N	F3S#N	103.06795	trifluoro(nitrilo)-lambda(6)-sulfane	trifluoridonitridosulfur	N#SF3	[SF3N]	Thiazyl trifluoride	InChI=1S/F3NS/c1-5(2,3)4	F3NS	FS(F)(F)#N				cas	15930-75-3;	;gmelin	49458;	;molbase	944;	;formula	F3NS
chebi:75479				Ins-1-P-Cer-A 40:0(1-)		O[C@H](C[*])[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C[*]	864.6329309	inositol-P-ceramide A 40:0(1-)	C46H91NO11P	IPC-A 40:0(1-)		chebi:74503		formula	C46H91NO11P
chebi:31429				Colforsin dapropate hydrochloride		Colforsin dapropate hydrochloride	Nkh 477	C27H43NO8.HCl				cas	138605-00-2;	;kegg	D01697;	;formula	C27H43NO8.HCl
chebi:115747				3-methyl-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]butanamide		CC(C)CC(=O)NC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=O)O2	322.359	InChI=1S/C19H18N2O3/c1-12(2)11-17(22)20-14-9-7-13(8-10-14)18-21-16-6-4-3-5-15(16)19(23)24-18/h3-10,12H,11H2,1-2H3,(H,20,22)	C19H18N2O3	GOIRMFYSMBQYEW-UHFFFAOYSA-N				lincs	LSM-27204;	;formula	C19H18N2O3
chebi:39062				2-[(2-amino-2-oxoethyl)ammonio]ethanesulfonate		DBXNUXBLKRLWFA-UHFFFAOYSA-N	2-[(2-amino-2-oxoethyl)ammonio]ethanesulfonate	182.19928	[H][N+]([H])(CCS([O-])(=O)=O)CC(N)=O	C4H10N2O4S	InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)		chebi:62081	chebi:39061		formula	C4H10N2O4S
chebi:91262				disodium (R)-malate		disodium (2R)-2-hydroxybutanedioate	C4H4Na2O5	178.051	InChI=1S/C4H6O5.2Na/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);;/q;2*+1/p-2/t2-;;/m1../s1	[Na+].[Na+].[O-]C([C@@H](CC([O-])=O)O)=O	WPUMTJGUQUYPIV-YBBRRFGFSA-L	(R)-disodium malate	disodium (+)-malate				cas	51209-20-2;	;formula	C4H4Na2O5
chebi:111859				N-[(5R,6S,9R)-5-methoxy-8-[(4-methoxyphenyl)methyl]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CC=C(C=C5)OC	InChI=1S/C33H38N4O5S/c1-21-17-37(18-23-10-13-25(40-4)14-11-23)22(2)20-42-28-16-24(12-15-26(28)33(39)36(3)19-29(21)41-5)34-31(38)32-35-27-8-6-7-9-30(27)43-32/h6-16,21-22,29H,17-20H2,1-5H3,(H,34,38)/t21-,22+,29-/m0/s1	602.746	C33H38N4O5S	AXRPYCYFPRGHTO-KERYWQKISA-N		chebi:24995		lincs	LSM-23272;	;formula	C33H38N4O5S
chebi:10048				XDP		xanthosine 5'-(trihydrogen diphosphate)	InChI=1S/C10H14N4O12P2/c15-5-3(1-24-28(22,23)26-27(19,20)21)25-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O	YMOPVQQBWLGDOD-UUOKFMHZSA-N	C10H14N4O12P2	444.18530		chebi:37038		beilstein	7400006;	;patent	US4880918;	;formula	C10H14N4O12P2
chebi:116148				2-(2-nitrophenyl)acetic acid [[amino(3-pyridinyl)methylidene]amino] ester		300.270	InChI=1S/C14H12N4O4/c15-14(11-5-3-7-16-9-11)17-22-13(19)8-10-4-1-2-6-12(10)18(20)21/h1-7,9H,8H2,(H2,15,17)	C14H12N4O4	ZNIFCGNLDPWOHO-UHFFFAOYSA-N	C1=CC=C(C(=C1)CC(=O)ON=C(C2=CN=CC=C2)N)[N+](=O)[O-]				lincs	LSM-27604;	;formula	C14H12N4O4
chebi:125712				(1R,5S)-N-(2-fluorophenyl)-7-[4-(3-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide		C25H24FN3O2	417.476	InChI=1S/C25H24FN3O2/c1-31-19-6-4-5-18(13-19)16-9-11-17(12-10-16)24-22-14-27-15-23(24)29(22)25(30)28-21-8-3-2-7-20(21)26/h2-13,22-24,27H,14-15H2,1H3,(H,28,30)/t22-,23+,24?	UWENYPRZIHDRFG-VSGJHWFKSA-N	COC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4C(=O)NC5=CC=CC=C5F				lincs	LSM-37281;	;formula	C25H24FN3O2
chebi:98830				LSM-10209		531.644	InChI=1S/C31H37N3O5/c1-21-17-34(22(2)19-35)30(36)26-14-8-7-13-25(26)24-12-6-5-11-23(24)20-39-29(21)18-33(3)31(37)32-27-15-9-10-16-28(27)38-4/h5-16,21-22,29,35H,17-20H2,1-4H3,(H,32,37)/t21-,22-,29+/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=CC=C4OC)[C@@H](C)CO	ONXKQUJAHGZTDG-IHMCZWCLSA-N	C31H37N3O5				lincs	LSM-10209;	;formula	C31H37N3O5
chebi:69024				berkeleyone A		rel-methyl (3R,4aS,6aS,7R,9S,11R,12aS,12bS)-3,9-dihydroxy-4,4,6a,9,11,12b-hexamethyl-13-methylidene-8,10-dioxotetradecahydro-7,11-methanocycloocta[a]naphthalene-7(2H)-carboxylate	446.57630	NNHHTFDBMMPBSL-JFPRQHOTSA-N	C26H38O6	COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]13C)C(=O)[C@](C)(O)C2=O	InChI=1S/C26H38O6/c1-14-23(5)13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-17,27,31H,1,9-13H2,2-8H3/t15-,16+,17-,22-,23-,24+,25+,26+/m1/s1		chebi:25248	chebi:36130	chebi:67265		pmid	21916432;	;formula	C26H38O6;	;reaxys	23869569
chebi:91709				2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline		AEQDJSLRWYMAQI-UHFFFAOYSA-N	C21H25NO4	355.428	InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3	COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC				lincs	LSM-1560;	;formula	C21H25NO4
chebi:65785				2-(2,4-dihydroxy-5-prenylphenyl)-5,6-methylenedioxybenzofuran		SOYHFIGRYCLZKD-UHFFFAOYSA-N	C20H18O5	InChI=1S/C20H18O5/c1-11(2)3-4-12-5-14(16(22)8-15(12)21)18-6-13-7-19-20(24-10-23-19)9-17(13)25-18/h3,5-9,21-22H,4,10H2,1-2H3	338.35390	CC(C)=CCc1cc(c(O)cc1O)-c1cc2cc3OCOc3cc2o1	4-(furo[2,3-f][1,3]benzodioxol-6-yl)-6-(3-methylbut-2-en-1-yl)benzene-1,3-diol				pmid	16933887;	;formula	C20H18O5;	;reaxys	15869808
chebi:126579				(4S,7S)-4-[(4-methoxyphenyl)methyl]-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		C23H26N4O3	InChI=1S/C23H26N4O3/c1-29-21-9-7-17(8-10-21)13-19-11-12-27-14-20(25-26-27)15-30-16-22(24-23(19)28)18-5-3-2-4-6-18/h2-10,14,19,22H,11-13,15-16H2,1H3,(H,24,28)/t19-,22-/m1/s1	ULAPSIWOROLXDY-DENIHFKCSA-N	COC1=CC=C(C=C1)C[C@H]2CCN3C=C(COC[C@@H](NC2=O)C4=CC=CC=C4)N=N3	406.478		chebi:24995		lincs	LSM-38143;	;formula	C23H26N4O3
chebi:59478				1-O-(hexadec-1-enyl)-2-O-octadeca-9,12-dienoyl-sn-glycero-3-phosphoethanolamine		LJVXDBWIBQQKFU-YTHBNWPCSA-N	699.98110	CCCCCCCCCCCCCC\\C=C\\OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C\\C\\C=C\\CCCCC	1-O-(hexadec-1-enyl)-2-O-octadecadienoyl-sn-glycero-3-phosphoethanolamine	(15E,19R)-25-amino-22-hydroxy-22-oxido-17,21,23-trioxa-22lambda(5)-phosphapentacos-15-en-19-yl (9E,12E)-octadeca-9,12-dienoate	InChI=1S/C39H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,31,34,38H,3-10,12,14-16,18,20-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b13-11+,19-17+,34-31+/t38-/m1/s1	C39H74NO7P		chebi:17476		pmid	10080387;	;formula	C39H74NO7P
chebi:52039				DY-485XL		PDKDKIZVZVKGTP-UHFFFAOYSA-N	502.58000	3-(4-{7-[(5-carboxypentyl)(ethyl)amino]-2-oxo-2H-chromen-3-yl}pyridinium-1-yl)propane-1-sulfonate	CCN(CCCCCC(O)=O)c1ccc2cc(-c3cc[n+](CCCS([O-])(=O)=O)cc3)c(=O)oc2c1	InChI=1S/C25H30N2O7S/c1-2-27(13-5-3-4-7-24(28)29)21-9-8-20-17-22(25(30)34-23(20)18-21)19-10-14-26(15-11-19)12-6-16-35(31,32)33/h8-11,14-15,17-18H,2-7,12-13,16H2,1H3,(H-,28,29,31,32,33)	C25H30N2O7S				formula	C25H30N2O7S
chebi:107915				3-chloro-N-[5-(3-pyridinyl)-1,3,4-oxadiazol-2-yl]benzamide		QPPOTWCKNUADRF-UHFFFAOYSA-N	C1=CC(=CC(=C1)Cl)C(=O)NC2=NN=C(O2)C3=CN=CC=C3	InChI=1S/C14H9ClN4O2/c15-11-5-1-3-9(7-11)12(20)17-14-19-18-13(21-14)10-4-2-6-16-8-10/h1-8H,(H,17,19,20)	C14H9ClN4O2	300.700				lincs	LSM-19292;	;formula	C14H9ClN4O2
chebi:109942				LSM-21369		OYMACNCEHZXLLK-YVHKJVDXSA-N	455.523	C25H30FN3O4	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO	InChI=1S/C25H30FN3O4/c1-5-7-18-10-21-23(27-12-18)33-22(16(2)13-29(25(21)32)17(3)15-30)14-28(4)24(31)19-8-6-9-20(26)11-19/h5-12,16-17,22,30H,13-15H2,1-4H3/t16-,17-,22+/m1/s1				lincs	LSM-21369;	;formula	C25H30FN3O4
chebi:10613				omega-Carboxy-N-acetyl-LTE4		omega-COOH-LTE4NAc	CC(=O)NC(CS[C@H](\\C=C\\C=C\\C=C/C\\C=C/CCCCC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O	(7E,9E,11Z,14Z)-(5S,6R)-6-((N-Acetyl)cystein-S-yl)-5-hydroxyeicosa-7,9,11,14-tetraen-1,20-dioate	InChI=1S/C25H37NO8S/c1-19(27)26-20(25(33)34)18-35-22(21(28)14-13-17-24(31)32)15-11-9-7-5-3-2-4-6-8-10-12-16-23(29)30/h3-7,9,11,15,20-22,28H,2,8,10,12-14,16-18H2,1H3,(H,26,27)(H,29,30)(H,31,32)(H,33,34)/b5-3-,6-4-,9-7+,15-11+/t20?,21-,22+/m0/s1	C25H37NO8S	CDLXVLKWNIXANF-KNJAQYGHSA-N	omega-Carboxy-N-acetyl-LTE4	511.630		chebi:25029		kegg	C11629;	;formula	C25H37NO8S
chebi:116978				LSM-28426		InChI=1S/C18H15N5O3S/c24-15-13-9-1-2-10(7-9)14(13)16(25)23(15)12-5-3-11(4-6-12)20-17(26)21-18-22-19-8-27-18/h1-6,8-10,13-14H,7H2,(H2,20,21,22,26)	381.410	C1C2C=CC1C3C2C(=O)N(C3=O)C4=CC=C(C=C4)NC(=O)NC5=NN=CS5	C18H15N5O3S	VCYGYGXZDLJGCA-UHFFFAOYSA-N				lincs	LSM-28426;	;formula	C18H15N5O3S
chebi:31957				Pamicogrel		Pamicogrel	C25H24N2O4S				cas	101001-34-7;	;kegg	D01090;	;formula	C25H24N2O4S
chebi:61122				3-geranyl-4-hydroxybenzoic acid		274.35480	InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/b13-7+	C17H22O3	HKIMBCGCVPYUTJ-NTUHNPAUSA-N	3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxybenzoic acid	CC(C)=CCC\\C(C)=C\\Cc1cc(ccc1O)C(O)=O		chebi:25389		kegg	C18131;	;pmid	15568762	19392660;	;formula	C17H22O3;	;reaxys	2853541
chebi:83388				5-(dihydroxymethyl)-2-furoate		157.10140	2-carboxy-5-(dihydroxymethyl)furan	InChI=1S/C6H6O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2,5,7-8H,(H,9,10)/p-1	OC(O)c1ccc(o1)C([O-])=O	5-(dihydroxymethyl)-2-furoate	NJXYMGTXZMAACL-UHFFFAOYSA-M	C6H5O5	5-(dihydroxymethyl)furan-2-carboxylate		chebi:36056		pmid	24271187	24802551;	;formula	C6H5O5
chebi:38693				heptenophos		7-chlorobicyclo[3.2.0]hepta-2,6-dien-6-yl dimethyl phosphate	COP(=O)(OC)OC1=C(Cl)C2C=CCC12	Hostaquick	InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3	250.61564	O,O'-Dimethyl-O-(6-chlorobicyclo(3.2.0)heptadiene-1,5-yl)phosphate	C9H12ClO4P	GBAWQJNHVWMTLU-UHFFFAOYSA-N	Ragadan				cas	23560-59-0;	;beilstein	1978448;	;kegg	C18660;	;formula	C9H12ClO4P
chebi:73842				D-Leu-Tyr		InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13+/m1/s1	D-leucyl-L-tyrosine	294.34620	D-Leu-L-Tyr	CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	LHSGPCFBGJHPCY-OLZOCXBDSA-N	C15H22N2O4		chebi:46761		pmid	38;	;formula	C15H22N2O4;	;reaxys	3217599
chebi:105477				1-piperidinecarboxylic acid (4-phenylphenyl) ester		C1CCN(CC1)C(=O)OC2=CC=C(C=C2)C3=CC=CC=C3	WSDRGWSHRBCGBE-UHFFFAOYSA-N	InChI=1S/C18H19NO2/c20-18(19-13-5-2-6-14-19)21-17-11-9-16(10-12-17)15-7-3-1-4-8-15/h1,3-4,7-12H,2,5-6,13-14H2	C18H19NO2	281.350				lincs	LSM-16840;	;formula	C18H19NO2
chebi:100070				[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(1-piperidinyl)methanone		InChI=1S/C32H39N3O4S/c1-32(2,3)40(38)35-21-24-20-26(31(37)34-16-8-5-9-17-34)33-30(29(24)27(35)15-18-36)23-12-10-11-22(19-23)25-13-6-7-14-28(25)39-4/h6-7,10-14,19-20,27,36H,5,8-9,15-18,21H2,1-4H3/t27-,40-/m0/s1	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=CC=C4OC)C(=O)N5CCCCC5	C32H39N3O4S	FUQOGNZPPRJWQM-PDBZVODSSA-N	561.737				lincs	LSM-11449;	;formula	C32H39N3O4S
chebi:3524				Celloheptaose		InChI=1S/C42H72O36/c43-1-8-15(50)16(51)24(59)37(67-8)74-31-10(3-45)69-39(26(61)18(31)53)76-33-12(5-47)71-41(28(63)20(33)55)78-35-14(7-49)72-42(29(64)22(35)57)77-34-13(6-48)70-40(27(62)21(34)56)75-32-11(4-46)68-38(25(60)19(32)54)73-30-9(2-44)66-36(65)23(58)17(30)52/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+/m1/s1	Celloheptaose	C42H72O36	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](CO)O[C@@H](O[C@@H]7[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	1153.001	BNABBHGYYMZMOA-IIXPINMKSA-N				kegg	G01455	C06216;	;formula	C42H72O36
chebi:114295				6-(4-bromo-3,5-dimethyl-1-pyrazolyl)-N-cyclohexyl-1,2,4,5-tetrazin-3-amine		352.233	C13H18BrN7	VIWOUODEFPGMBW-UHFFFAOYSA-N	CC1=C(C(=NN1C2=NN=C(N=N2)NC3CCCCC3)C)Br	InChI=1S/C13H18BrN7/c1-8-11(14)9(2)21(20-8)13-18-16-12(17-19-13)15-10-6-4-3-5-7-10/h10H,3-7H2,1-2H3,(H,15,16,17)		chebi:39321		lincs	LSM-25755;	;formula	C13H18BrN7
chebi:100446				(3R,6aR,8R,10aR)-3-hydroxy-8-[2-oxo-2-[[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C26H40N4O5	WWAGOAOIMIOBRQ-RMRNXIRCSA-N	InChI=1S/C26H40N4O5/c1-2-11-27-26(33)30-16-21(31)17-34-18-24-23(30)9-8-22(35-24)13-25(32)28-20-10-12-29(15-20)14-19-6-4-3-5-7-19/h3-7,20-24,31H,2,8-18H2,1H3,(H,27,33)(H,28,32)/t20-,21-,22-,23-,24+/m1/s1	CCCNC(=O)N1C[C@H](COC[C@H]2[C@H]1CC[C@@H](O2)CC(=O)N[C@@H]3CCN(C3)CC4=CC=CC=C4)O	488.621				lincs	LSM-11821;	;formula	C26H40N4O5
chebi:77993				cyclopentylidene-[4-(4-chlorophenyl)thiazol-2-yl]hydrazone		InChI=1S/C14H14ClN3S/c15-11-7-5-10(6-8-11)13-9-19-14(16-13)18-17-12-3-1-2-4-12/h5-9H,1-4H2,(H,16,18)	YYTHPXHGWSAKIZ-UHFFFAOYSA-N	291.79900	C14H14ClN3S	4-(4-chlorophenyl)-2-(2-cyclopentylidenehydrazino)-1,3-thiazole	CPTH2	Clc1ccc(cc1)-c1csc(NN=C2CCCC2)n1				reaxys	18559523;	;formula	C14H14ClN3S;	;pmid	23602908	19099397	24513187
chebi:78847				UDP-2,3-bis[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine(2-)		UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine	UDP-2,3-bis(3-hydroxymyristoyl)glucosamine	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC	1016.01230	UDP-2,3-bis[(3R)-3-hydroxymyristoyl]-alpha-D-glucosamine(2-)	C43H75N3O20P2	KOJCFMYSTWNMQW-RUAJDYCTSA-L	UDP-2-N,3-O-bis[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine	InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/p-2/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1				metacyc	OH-MYRISTOYL;	;formula	C43H75N3O20P2;	;pmid	17360522	19655786
chebi:30234				fluoridohydrogen(.1+)		HF	fluoraniumyl	GCZNJFDPFDGYDB-UHFFFAOYSA-N	20.00634	[F+][H]	InChI=1S/FH/h1H/q+1	HF(+)	fluoridohydrogen(1+)		chebi:18140		cas	12381-92-9;	;formula	HF
chebi:99162				2-[(2S,4aS,12aR)-5-methyl-6-oxo-8-[[oxo-[(phenylmethyl)amino]methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N,N-dimethylacetamide		CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NCC4=CC=CC=C4)CC(=O)N(C)C	InChI=1S/C26H32N4O5/c1-29(2)24(31)14-19-10-11-21-23(35-19)16-34-22-12-9-18(13-20(22)25(32)30(21)3)28-26(33)27-15-17-7-5-4-6-8-17/h4-9,12-13,19,21,23H,10-11,14-16H2,1-3H3,(H2,27,28,33)/t19-,21-,23-/m0/s1	480.557	C26H32N4O5	IOGMTQBPALZMTJ-RRPUWOKSSA-N		chebi:35618		lincs	LSM-10541;	;formula	C26H32N4O5
chebi:129940				N-[[(3S,9R,10R)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		InChI=1S/C32H43ClF3N3O7S/c1-21-18-39(22(2)20-40)31(42)27-17-25(37-47(43,44)26-11-8-24(33)9-12-26)10-13-28(27)46-23(3)7-5-6-16-45-29(21)19-38(4)30(41)14-15-32(34,35)36/h8-13,17,21-23,29,37,40H,5-7,14-16,18-20H2,1-4H3/t21-,22+,23+,29+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	706.215	C32H43ClF3N3O7S	HICHWNNNCJDVID-NXRFZHLESA-N		chebi:24995		lincs	LSM-41491;	;formula	C32H43ClF3N3O7S
chebi:102303				1-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-phenoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-3-propan-2-ylurea		491.602	InChI=1S/C24H33N3O6S/c1-17(2)26-24(29)25-15-14-20-10-13-22(23(16-28)33-20)27-34(30,31)21-11-8-19(9-12-21)32-18-6-4-3-5-7-18/h3-9,11-12,17,20,22-23,27-28H,10,13-16H2,1-2H3,(H2,25,26,29)/t20-,22+,23+/m1/s1	CC(C)NC(=O)NCC[C@H]1CC[C@@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3	C24H33N3O6S	URVFCIGKBRHLNA-PUHATCMVSA-N		chebi:35618		lincs	LSM-13656;	;formula	C24H33N3O6S
chebi:87335				2-methyl-4-propyl-1,3-oxathiane		InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3	C8H16OS	GKGOLPMYJJXRGD-UHFFFAOYSA-N	2-methyl-4-propyl-1,3-oxathiane	CCCC1CCOC(C)S1	160.27700				reaxys	13320064;	;formula	C8H16OS
chebi:87065		chebi:82480		acid green 5		A.F. Green No. 2	Lissamine green SF	Leather Green SF	C.I. 42095	Lissamine Lake Green SF	Light SF Yellowish (biological stain)	Light Green CF	light green SF yellowish	Acid Green A	DGOBMKYRQHEFGQ-UHFFFAOYSA-L	Sumitomo Light Green SF Yellowish	Acilan Green SFG	FD and C Green No. 2	NSC 9619	D&C Green No. 2	Light Green S	Lichtgruen	[Na+].[Na+].CCN(Cc1cccc(c1)S([O-])(=O)=O)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)Cc1cccc(c1)S([O-])(=O)=O)c1ccc(cc1)S([O-])(=O)=O	Acid green	CCRIS 889	D And C Green No. 4	792.84800	FD and C Green No. 4	C37H34N2Na2O9S3	Light Green FCF Yellowish	Pencil Green SF	C.I. 670	Acidal Light Green SF	MY/68	Light Green SF	Food Green 2	Light Green SFA	Green No. 203	Light Green 2GN	Light Green Yellowish	Wool Brilliant Green SF	fast acid green N	Acid Brilliant Green SF	Merantine Green SF	Light Green SFD	light green	C.I. Food Green 2	Light Green FS	Fenazo Green 7G	Amacid Green G	Light Green G	Light Green Lake	C.I. Acid Green 5, disodium salt	Sulfo Green J	InChI=1S/C37H36N2O9S3.2Na/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2	disodium 3-[(ethyl{4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(4-sulfonatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}azaniumyl)methyl]benzene-1-sulfonate	A F Green No.2	C.I. Acid Green 5				cas	5141-20-8;	;reaxys	15416588	5717828;	;formula	C37H34N2Na2O9S3
chebi:50292				cadmium sulfate		Kadmiumsulfat	QCUOBSQYDGUHHT-UHFFFAOYSA-L	cadmium(2+) sulfate	sulfato de cadmio	cadmium monosulfate	Cadmiumsulfat	CdO4S	cadmium sulfate	208.47460	InChI=1S/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2	sulfate de cadmium	cadmium sulphate	[Cd++].[O-]S([O-])(=O)=O	CdSO4				wikipedia	Cadmium_sulfate;	;cas	10124-36-4;	;gmelin	8295;	;formula	CdO4S
chebi:107765				1-[2-hydroxy-3-[4-(2-methylbutan-2-yl)phenoxy]propyl]-4-piperidinecarboxylic acid ethyl ester		InChI=1S/C22H35NO4/c1-5-22(3,4)18-7-9-20(10-8-18)27-16-19(24)15-23-13-11-17(12-14-23)21(25)26-6-2/h7-10,17,19,24H,5-6,11-16H2,1-4H3	377.518	C22H35NO4	CLVBZZPHOLPDKS-UHFFFAOYSA-N	CCC(C)(C)C1=CC=C(C=C1)OCC(CN2CCC(CC2)C(=O)OCC)O		chebi:33575		lincs	LSM-19142;	;formula	C22H35NO4
chebi:66631				NK372135A		(3Z)-2-(4-methoxybenzyl)-3-(4-methoxybenzylidene)butanedinitrile	C20H18N2O2	InChI=1S/C20H18N2O2/c1-23-19-7-3-15(4-8-19)11-17(13-21)18(14-22)12-16-5-9-20(24-2)10-6-16/h3-11,18H,12H2,1-2H3/b17-11+	318.36910	QUPRNMGEDWRDBX-GZTJUZNOSA-N	COc1ccc(CC(C#N)C(\\C#N)=C\\c2ccc(OC)cc2)cc1		chebi:51308	chebi:25235		reaxys	7141651;	;formula	C20H18N2O2;	;pmid	7844048
chebi:99327				2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C20H28N2O4/c1-22(2)13-5-6-17-15(7-13)16-8-14(25-18(11-23)20(16)26-17)9-19(24)21-10-12-3-4-12/h5-7,12,14,16,18,20,23H,3-4,8-11H2,1-2H3,(H,21,24)/t14-,16+,18+,20-/m1/s1	JLJMCVQNTFDIRA-VKSDOSABSA-N	360.448	C20H28N2O4	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4CC4				lincs	LSM-10706;	;formula	C20H28N2O4
chebi:94411				2-hydroxy-2,2-diphenylacetic acid (1,1-dimethyl-3-piperidin-1-iumyl) ester		InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1	GKNPSSNBBWDAGH-UHFFFAOYSA-N	340.437	C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C	C21H26NO3				lincs	LSM-5102;	;formula	C21H26NO3
chebi:119927				N2-tert-butyl-6-ethoxy-N4-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine		C15H20N6O3	CCOC1=NC(=NC(=N1)NC(C)(C)C)NC2=CC=C(C=C2)[N+](=O)[O-]	332.358	WOIMXMDDOXEIMH-UHFFFAOYSA-N	InChI=1S/C15H20N6O3/c1-5-24-14-18-12(17-13(19-14)20-15(2,3)4)16-10-6-8-11(9-7-10)21(22)23/h6-9H,5H2,1-4H3,(H2,16,17,18,19,20)				lincs	LSM-31370;	;formula	C15H20N6O3
chebi:3382				Caracurine V		584.751	InChI=1S/C38H40N4O2/c1-3-7-27-25(5-1)37-11-13-39-19-21-10-16-44-36-31(23(21)17-29(37)39)33(37)41(27)35-32-24-18-30-38(12-14-40(30)20-22(24)9-15-43-35)26-6-2-4-8-28(26)42(36)34(32)38/h1-10,23-24,29-36H,11-20H2/t23-,24-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+/m0/s1	C1C[C@@]23[C@@H]4C[C@@H]5[C@@H]6[C@@H]2N([C@@H]2OCC=C7CN8CC[C@@]9%10[C@@H]8C[C@@H]7[C@@H]2[C@@H]9N([C@@H]6OCC=C5CN14)c1ccccc%101)c1ccccc31	C38H40N4O2	CIRUUTNLDXXBKU-HCKBHOMASA-N	Caracurine V				cas	630-87-5;	;kegg	C09100;	;knapsack	C00001702;	;formula	C38H40N4O2
chebi:64221				(3R,6S)-6-hydroxy-3,7-dimethyloctanoate		(3R,6S)-6-hydroxy-3,7-dimethyloctanoate	InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1/t8-,9+/m1/s1	187.25610	IQBGVZDRJBTLDN-BDAKNGLRSA-M	CC(C)[C@@H](O)CC[C@@H](C)CC([O-])=O	C10H19O3		chebi:64223		formula	C10H19O3
chebi:97253				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(pyridin-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		InChI=1S/C19H29N3O4/c1-2-21-19(24)9-16-3-4-17-18(26-16)13-25-12-15(23)11-22(17)10-14-5-7-20-8-6-14/h5-8,15-18,23H,2-4,9-13H2,1H3,(H,21,24)/t15-,16+,17+,18-/m0/s1	C19H29N3O4	CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2CC3=CC=NC=C3)O	MKIQWJGRPCGZSV-MLHJIOFPSA-N	363.452		chebi:18000		lincs	LSM-8632;	;formula	C19H29N3O4
chebi:111164				acetic acid [(3S,5S,10S,13S)-17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] ester		372.499	MPXJSJVWSXWSNI-JHMAQGQSSA-N	CC(=O)C1=CCC2[C@@]1(C(=O)CC3C2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C	C23H32O4	InChI=1S/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(27-14(2)25)9-10-22(15,3)20(17)12-21(26)23(18,19)4/h7,15-17,19-20H,5-6,8-12H2,1-4H3/t15-,16-,17?,19?,20?,22-,23+/m0/s1				lincs	LSM-22608;	;formula	C23H32O4
chebi:75963				chloroorienticin B(1+)		chloroorienticin B	1450.26200	InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p+1/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+,55+,57-,65-,66-/m0/s1	C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2	C66H76Cl2N9O24	ATHQCOUEZPBNLP-JWYJDYCQSA-O				pmid	15070728;	;formula	C66H76Cl2N9O24;	;metacyc	CPD-15748
chebi:124902				N-[[(2R,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide		C19H31N3O5S	413.533	BWBCCZYHDOLGJF-LBTNJELSSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	InChI=1S/C19H31N3O5S/c1-13-10-22(14(2)12-23)19(24)16-9-15(20(3)4)7-8-17(16)27-18(13)11-21(5)28(6,25)26/h7-9,13-14,18,23H,10-12H2,1-6H3/t13-,14-,18+/m1/s1		chebi:23665		lincs	LSM-36344;	;formula	C19H31N3O5S
chebi:38815				benzoic anhydride		benzoyl anhydride	benzoic anhydride	CHIHQLCVLOXUJW-UHFFFAOYSA-N	C14H10O3	benzoyl benzoate	InChI=1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H	226.22740	benzoic acid, anhydride	phenyl anhydride	O=C(OC(=O)c1ccccc1)c1ccccc1	Benzoesaeureanhydrid				beilstein	516726;	;cas	93-97-0;	;gmelin	28856;	;formula	C14H10O3
chebi:40729				N-acetyl-beta-muramic acid		2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose	C11H19NO8	C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O	BETA-N-ACETYLMURAMIC ACID	2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose	MNLRQHMNZILYPY-YVNCZSHWSA-N	InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11-/m1/s1	293.27050		chebi:21615		beilstein	6373636;	;pdbechem	AMU;	;formula	C11H19NO8
chebi:119496				N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridinecarboxamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)C4=CC=CC=N4)[C@@H](C)CO	563.667	InChI=1S/C30H33N3O6S/c1-21-18-33(22(2)20-34)40(36,37)29-15-12-24(9-8-23-10-13-25(38-4)14-11-23)17-27(29)39-28(21)19-32(3)30(35)26-7-5-6-16-31-26/h5-7,10-17,21-22,28,34H,18-20H2,1-4H3/t21-,22+,28-/m1/s1	WYRLQFCCGHRJLO-RZIGYZOXSA-N	C30H33N3O6S		chebi:25529		lincs	LSM-30943;	;formula	C30H33N3O6S
chebi:82681				3-methoxy-5-methyl-1-naphthoic acid		3-methoxy-5-methyl-1-naphthoic acid	COc1cc(C(O)=O)c2cccc(C)c2c1	216.23260	C13H12O3	LBYWDHUJYQYMJV-UHFFFAOYSA-N	InChI=1S/C13H12O3/c1-8-4-3-5-10-11(8)6-9(16-2)7-12(10)13(14)15/h3-7H,1-2H3,(H,14,15)		chebi:25483	chebi:35618		pmid	20485749;	;metacyc	CPD-16516;	;formula	C13H12O3;	;reaxys	2805486
chebi:101121				2-[(1R,3S,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		C1CCC(CC1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	497.560	InChI=1S/C27H32FN3O5/c28-21-8-4-5-9-22(21)31-27(34)30-17-10-11-23-19(12-17)20-13-18(35-24(15-32)26(20)36-23)14-25(33)29-16-6-2-1-3-7-16/h4-5,8-12,16,18,20,24,26,32H,1-3,6-7,13-15H2,(H,29,33)(H2,30,31,34)/t18-,20-,24+,26+/m0/s1	C27H32FN3O5	GAKFIKLLFOVZGV-DCCOOJGFSA-N				lincs	LSM-12490;	;formula	C27H32FN3O5
chebi:2573				Aliphatic hydroxy acid		Aliphatic hydroxy acid	OC([*])C(O)=O	C2H3O3R	75.044				kegg	C03252;	;formula	C2H3O3R
chebi:97621				LSM-9000		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=C(ON=C4C)C)[C@@H](C)CO	KKDNYDXSJAWXCE-MVYHEMRASA-N	InChI=1S/C29H35N3O5/c1-18-14-32(19(2)16-33)28(34)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-36-26(18)15-31(5)29(35)27-20(3)30-37-21(27)4/h6-13,18-19,26,33H,14-17H2,1-5H3/t18-,19+,26+/m1/s1	505.606	C29H35N3O5				lincs	LSM-9000;	;formula	C29H35N3O5
chebi:67585				fruticoside B		CC(C)C(=C)CC[C@H]([C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(O)=O	AYCQAFSTPBCSLH-GDMQXADVSA-N	(2alpha,3beta,4alpha,5alpha)-2,3-dihydroxy-4-methylergosta-7,24(28)-dien-21-oic acid	C29H46O4	458.67310	4alpha-methyl-2alpha,3beta-dihydroxy-5alpha-ergost-7,24(28)-dien-21-oic acid	InChI=1S/C29H46O4/c1-16(2)17(3)7-8-20(27(32)33)23-12-11-22-19-9-10-21-18(4)26(31)25(30)15-29(21,6)24(19)13-14-28(22,23)5/h9,16,18,20-26,30-31H,3,7-8,10-15H2,1-2,4-6H3,(H,32,33)/t18-,20+,21-,22-,23+,24-,25+,26+,28-,29-/m0/s1		chebi:36836	chebi:25384		pmid	21428418;	;formula	C29H46O4;	;reaxys	21553369
chebi:132891				benazolin-dimethylammonium		C11H13ClN2O3S	benazolin dimethylamine salt	dimethylammonium 4-chloro-2,3-dihydro-2-oxo-1,3-benzothiazol-3-ylacetate	N-methylmethanaminium (4-chloro-2-oxo-1,3-benzothiazol-3(2H)-yl)acetate	288.752	KKTYYONKWVCNJI-UHFFFAOYSA-N	4-chloro-2-oxo-3(2H)-benzothiazoleacetic acid compound with N-methylmethanamine (1:1)	(4-chloro-2-oxo-1,3-benzothiazol-3(2H)-yl)acetic acid--N-methylmethanamine (1/1)	InChI=1S/C9H6ClNO3S.C2H7N/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6;1-3-2/h1-3H,4H2,(H,12,13);3H,1-2H3	4-chloro-2,3-dihydro-2-oxo-1,3-benzothiazol-3-ylacetic acid - dimethylamine (1:1)	C1=CC(=C2C(=C1)SC(N2CC(=O)[O-])=O)Cl.C[NH2+]C				cas	38561-76-1;	;pesticides	benazolin-dimethylammonium;	;formula	C11H13ClN2O3S
chebi:109226				N'-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide		COC1=C(C=C(C=C1)CCNC(=O)C(=O)NCC2=CC=C(C=C2)Cl)OC	376.835	UXAWUPHQRVJVGZ-UHFFFAOYSA-N	C19H21ClN2O4	InChI=1S/C19H21ClN2O4/c1-25-16-8-5-13(11-17(16)26-2)9-10-21-18(23)19(24)22-12-14-3-6-15(20)7-4-14/h3-8,11H,9-10,12H2,1-2H3,(H,21,23)(H,22,24)		chebi:22475		lincs	LSM-20623;	;formula	C19H21ClN2O4
chebi:116672				7-[(2,6-dimethyl-4-morpholinyl)methyl]-5-thiazolo[3,2-a]pyrimidinone		InChI=1S/C13H17N3O2S/c1-9-6-15(7-10(2)18-9)8-11-5-12(17)16-3-4-19-13(16)14-11/h3-5,9-10H,6-8H2,1-2H3	279.360	C13H17N3O2S	SSKDEIZZNPPARC-UHFFFAOYSA-N	CC1CN(CC(O1)C)CC2=CC(=O)N3C=CSC3=N2				lincs	LSM-28127;	;formula	C13H17N3O2S
chebi:101051				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1-oxo-2-phenylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		C28H34N2O5	C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)CC3=CC=CC=C3)O)O[C@H]1CC(=O)NC4CC5=CC=CC=C5C4	JKLIXGQQXOXZKK-QUMGSSFMSA-N	InChI=1S/C28H34N2O5/c31-23-16-30(28(33)12-19-6-2-1-3-7-19)25-11-10-24(35-26(25)18-34-17-23)15-27(32)29-22-13-20-8-4-5-9-21(20)14-22/h1-9,22-26,31H,10-18H2,(H,29,32)/t23-,24+,25+,26-/m0/s1	478.581		chebi:22160		lincs	LSM-12424;	;formula	C28H34N2O5
chebi:96983				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester		C21H37N5O5	UOJDQXZVAPFQKD-ZIFCJYIRSA-N	InChI=1S/C21H37N5O5/c1-15(2)13-31-21(29)24(5)11-19-16(3)9-26(17(4)12-27)20(28)7-6-8-25-10-18(14-30-19)22-23-25/h10,15-17,19,27H,6-9,11-14H2,1-5H3/t16-,17+,19-/m1/s1	439.550	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OCC(C)C)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8362;	;formula	C21H37N5O5
chebi:2270				7-Methoxypradimicinone II		579.509	7-Methoxypradimicinone II	InChI=1S/C29H25NO12/c1-8-5-11-16(23(34)14(8)28(38)30-9(2)29(39)40)17-19(26(37)22(11)33)27(42-4)20-18(25(17)36)21(32)12-6-10(41-3)7-13(31)15(12)24(20)35/h5-7,9,22,26,31,33-34,36-37H,1-4H3,(H,30,38)(H,39,40)/t9?,22-,26-/m0/s1	GRWBRZRHHYOYGA-ZCUHFZEISA-N	COc1cc(O)c2C(=O)c3c(OC)c4[C@H](O)[C@@H](O)c5cc(C)c(C(=O)NC(C)C(O)=O)c(O)c5-c4c(O)c3C(=O)c2c1	C29H25NO12		chebi:25830		kegg	C06781;	;formula	C29H25NO12
chebi:105801				2-(1,3-benzothiazol-2-ylamino)-4-(methylthio)butanoic acid		InChI=1S/C12H14N2O2S2/c1-17-7-6-9(11(15)16)14-12-13-8-4-2-3-5-10(8)18-12/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16)	WQBVDLYLCFPUNZ-UHFFFAOYSA-N	282.384	CSCCC(C(=O)O)NC1=NC2=CC=CC=C2S1	C12H14N2O2S2				lincs	LSM-17162;	;formula	C12H14N2O2S2
chebi:108921				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CNC)[C@H](C)CO	InChI=1S/C21H31N5O5S/c1-14-10-26(15(2)12-27)21(28)8-16-7-17(5-6-18(16)31-19(14)9-22-3)24-32(29,30)20-11-25(4)13-23-20/h5-7,11,13-15,19,22,24,27H,8-10,12H2,1-4H3/t14-,15-,19-/m1/s1	CHBVISFKEYYRMC-SPYBWZPUSA-N	C21H31N5O5S	465.568		chebi:35358		lincs	LSM-20319;	;formula	C21H31N5O5S
chebi:66170				sapinmusaponin R		21alpha-methoxy-3beta,21(R),23(S)-epoxytirucall-7,24-diene-3-O-alpha-L-rhamnopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside	OCKYPFQQFWGAQA-GZIBETPZSA-N	InChI=1S/C49H80O17/c1-22(2)18-24-19-25(42(59-9)62-24)26-12-16-49(8)28-10-11-31-46(4,5)32(14-15-47(31,6)27(28)13-17-48(26,49)7)65-45-41(38(56)34(52)29(20-50)63-45)66-44-40(58)37(55)35(53)30(64-44)21-60-43-39(57)36(54)33(51)23(3)61-43/h10,18,23-27,29-45,50-58H,11-17,19-21H2,1-9H3/t23-,24+,25-,26+,27-,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,47+,48-,49+/m0/s1	(3beta,13alpha,14beta,20S,21R,23S)-21-methoxy-21,23-epoxylanosta-7,24-dien-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside	941.14930	C49H80O17	[H][C@]1(O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@@]4(C)[C@]([H])(CC[C@]4(C)C3=CC[C@@]2([H])C1(C)C)[C@]1([H])C[C@H](O[C@H]1OC)C=C(C)C				pmid	17827775;	;formula	C49H80O17;	;reaxys	11171146
chebi:71591				2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phospho-L-serine		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	UPNGZNGTSDAVMT-JAQDALRISA-N	C46H78NO8P	804.08720	O-{[(2S)-2,3-bis{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propoxy](hydroxy)phosphoryl}-L-serine	archaetidylserine	InChI=1S/C46H78NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h17-18,21-22,25-26,29-30,44-45H,11-16,19-20,23-24,27-28,31-35,47H2,1-10H3,(H,48,49)(H,50,51)/b38-21+,39-22+,40-25+,41-26+,42-29+,43-30+/t44-,45-/m0/s1				pmid	23055819	16243780;	;formula	C46H78NO8P;	;metacyc	CPD-10741
chebi:102354				2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide		CC(C)NC(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@@H](CC[C@H](O3)CC(=O)NCC4=CC=C(C=C4)F)N(C2=O)C	C27H33FN4O5	InChI=1S/C27H33FN4O5/c1-16(2)30-27(35)31-19-8-11-23-21(12-19)26(34)32(3)22-10-9-20(37-24(22)15-36-23)13-25(33)29-14-17-4-6-18(28)7-5-17/h4-8,11-12,16,20,22,24H,9-10,13-15H2,1-3H3,(H,29,33)(H2,30,31,35)/t20-,22+,24-/m0/s1	CMDXATVLXHEPLP-FJIJXJHWSA-N	512.574				lincs	LSM-13706;	;formula	C27H33FN4O5
chebi:4700				Dopaxanthin		OC(=O)[C@H](Cc1ccc(O)c(O)c1)\\N=C/C=C1C[C@H](NC(=C\\1)C(O)=O)C(O)=O	(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid	C18H18N2O8	YSNPSKZBOQYUHH-AFUNOPLTSA-N	390.345	3-Dihydropyridine-2,6-dicarboxylic acid	InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b10-3-,19-4-/t11-,13-/m0/s1	Dopaxanthin		chebi:33567		kegg	C08543;	;hmdb	HMDB12221;	;formula	C18H18N2O8;	;cas	71199-31-0;	;pmid	22624806;	;knapsack	C00001587;	;metacyc	CPD-8672
chebi:34455				5-Hydroxy-2-acetamidofluorene		C15H13NO2	239.270	5-Hydroxy-2-acetamidofluorene	CC(=O)Nc1ccc-2c(Cc3cccc(O)c-23)c1	LAMHNIXDQRUHBE-UHFFFAOYSA-N	N-(5-Hydroxy-2-fluorenyl)acetamide	InChI=1S/C15H13NO2/c1-9(17)16-12-5-6-13-11(8-12)7-10-3-2-4-14(18)15(10)13/h2-6,8,18H,7H2,1H3,(H,16,17)				cas	1147-55-3;	;kegg	C14678;	;formula	C15H13NO2
chebi:35418		chebi:33987	chebi:12471	chebi:21617	chebi:12579		N-acetylneuraminate		N-acetylneuraminate	[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO	5-acetamido-3,5-dideoxy-D-galacto-non-2-ulopyranosonate	InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11?/m0/s1	308.26196	5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonate	SQVRNKJHWKZAKO-LUWBGTNYSA-M	sialate	C11H18NO9		chebi:21619		reaxys	9227329;	;formula	C11H18NO9;	;metacyc	N-ACETYLNEURAMINATE
chebi:121405				[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-[(2S,4S)-4-(1-benzothiophen-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone		InChI=1S/C34H34N2O6S/c37-19-23-5-7-24(8-6-23)20-39-33-17-26(28-21-43-32-4-2-1-3-27(28)32)16-31(42-33)34(38)36-13-11-35(12-14-36)18-25-9-10-29-30(15-25)41-22-40-29/h1-10,15-16,21,26,33,37H,11-14,17-20,22H2/t26-,33+/m1/s1	C34H34N2O6S	598.711	CYKOLZWTLFGEPE-NYFMKLKXSA-N	C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)C4=C[C@H](C[C@H](O4)OCC5=CC=C(C=C5)CO)C6=CSC7=CC=CC=C76				lincs	LSM-32848;	;formula	C34H34N2O6S
chebi:53238				3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium		FTZIQBGFCYJWKA-UHFFFAOYSA-N	3-(4,5-dimethyl-1,3-thiazol-2-yl)-2,5-diphenyl-2H-tetrazol-3-ium	C18H16N5S	Cc1nc(sc1C)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1	2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,5-diphenyl-2H-tetrazol-3-ium	thiazolyl blue tetrazolium	InChI=1S/C18H16N5S/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16/h3-12H,1-2H3/q+1	334.41800				cas	13146-93-5;	;beilstein	3700797;	;pmid	7994925;	;formula	C18H16N5S
chebi:120883				2-methoxy-4-[3-(2-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol		CSEQQWVZCXOADR-UHFFFAOYSA-N	InChI=1S/C17H16N4O3S/c1-23-13-6-4-3-5-11(13)15-18-19-17-21(15)20-16(25-17)10-7-8-12(22)14(9-10)24-2/h3-9,16,20,22H,1-2H3	C17H16N4O3S	COC1=CC=CC=C1C2=NN=C3N2NC(S3)C4=CC(=C(C=C4)O)OC	356.401				lincs	LSM-32326;	;formula	C17H16N4O3S
chebi:131541				N-hexadecanoyl-14-methylhexadecasphingosine		N-[(2S,3R,4E)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]hexadecanamide	Cer 33:1;3	Cer (d17:1;3/16:0)	DETAYNXMLFLQSA-QLQMESJUSA-N	InChI=1S/C33H65NO3/c1-4-6-7-8-9-10-11-12-13-14-19-22-25-28-33(37)34-31(29-35)32(36)27-24-21-18-16-15-17-20-23-26-30(3)5-2/h24,27,30-32,35-36H,4-23,25-26,28-29H2,1-3H3,(H,34,37)/b27-24+/t30?,31-,32+/m0/s1	C(CCCCCCCCCCCCCCC)(=O)N[C@H]([C@@H](/C=C/CCCCCCCCC(CC)C)O)CO	C33H65NO3	523.875	N-hexadecanoyl-14-methylhexadecasphing-4-enine		chebi:17761		pmid	23894595;	;formula	C33H65NO3
chebi:85658				N-acyl-sn-glycero-3-phosphoethanolamine		C6H13NO7PR	OC[C@@H](O)COP(O)(=O)OCCNC([*])=O		chebi:37739		formula	C6H13NO7PR
chebi:62881				N(6)-(Delta(2)-isopentenyl)adenosine		N(6)-(3-methyl-2-butenyl)adenosine	Isopentenyladenosine	USVMJSALORZVDV-SDBHATRESA-N	2iPA	6-(gamma,gamma-dimethylallylamino)purine riboside	N(6)-(2-isopentenyl)adenosine	riboprina	riboprine	6-(3-Methyl-2-butenylamino)purine riboside	2-IPA	Isopentenyladenosine riboside	riboprinum	N-(3-methylbut-2-en-1-yl)adenosine	335.35830	CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1	C15H21N5O4	i6a	N-(3-methylbut-2-enyl)adenosine				kegg	C16427	D05726;	;formula	C15H21N5O4;	;cas	7724-76-7;	;pmid	20494583;	;knapsack	C00007324;	;reaxys	629507
chebi:88267				(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-containing glycerolipid		C(C(*)=O)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC	311.482	a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-containing glycerolipid	C22H31OR		chebi:33308		formula	C22H31OR
chebi:46269				4,4,4-TRIFLUORO-1-THIEN-2-YLBUTANE-1,3-DIONE		4,4,4-TRIFLUORO-1-THIEN-2-YLBUTANE-1,3-DIONE	C8H5F3O2S	InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2	TXBBUSUXYMIVOS-UHFFFAOYSA-N	222.18531	4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione	[H]c1sc(c([H])c1[H])C(=O)C([H])([H])C(=O)C(F)(F)F		chebi:76224		lincs	LSM-1997;	;pdbechem	TTF;	;formula	C8H5F3O2S
chebi:98111				3-cyclohexyl-1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		YZLWJGCKUGDXHR-SEAFADMZSA-N	560.770	InChI=1S/C31H52N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h15-16,18,22-25,29,36H,7-14,17,19-21H2,1-6H3,(H,32,38)/t22-,23+,24+,29-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	C31H52N4O5		chebi:24995		lincs	LSM-9490;	;formula	C31H52N4O5
chebi:114631				4-[(2,4-difluoroanilino)methylidene]-3-phenyl-1H-pyrazol-5-one		C16H11F2N3O	InChI=1S/C16H11F2N3O/c17-11-6-7-14(13(18)8-11)19-9-12-15(20-21-16(12)22)10-4-2-1-3-5-10/h1-9,19H,(H,21,22)	YZAUNXQNVLORIX-UHFFFAOYSA-N	299.275	C1=CC=C(C=C1)C2=NNC(=O)C2=CNC3=C(C=C(C=C3)F)F				lincs	LSM-26093;	;formula	C16H11F2N3O
chebi:123700				N-[(2S,3R)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		C30H38N4O8	LWKACWSSJQZAMU-UYXZNNOOSA-N	582.646	InChI=1S/C30H38N4O8/c1-18-14-34(19(2)16-35)29(37)22-5-4-6-23(32-28(36)20-9-11-39-12-10-20)27(22)42-26(18)15-33(3)30(38)31-21-7-8-24-25(13-21)41-17-40-24/h4-8,13,18-20,26,35H,9-12,14-17H2,1-3H3,(H,31,38)(H,32,36)/t18-,19+,26-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO				lincs	LSM-35142;	;formula	C30H38N4O8
chebi:79878				17alpha-Methyl-5alpha-androstane-3alpha,17beta-diol		InChI=1S/C20H34O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13-17,21-22H,4-12H2,1-3H3/t13-,14+,15+,16-,17-,18-,19-,20-/m0/s1	306.48280	QGKQXZFZOIQFBI-XSWYFRFISA-N	C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C20H34O2				kegg	C15376;	;formula	C20H34O2
chebi:81195				Actinamine		QRJMLIPXTTYRMQ-SYJWXDLUSA-N	CN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC)[C@H]1O	C8H18N2O4	Spectinamine	206.23950	InChI=1S/C8H18N2O4/c1-9-3-5(11)4(10-2)7(13)8(14)6(3)12/h3-14H,1-2H3/t3-,4+,5+,6+,7-,8-				kegg	C17575;	;formula	C8H18N2O4
chebi:17494		chebi:13262	chebi:20863	chebi:3264		CDP-4-dehydro-6-deoxy-D-glucose		C15H23N3O15P2	CDP-4-dehydro-6-deoxy-D-glucose	C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)[C@@H](O)C1=O	547.30186	cytidine 5'-[3-(6-deoxy-D-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]	PUBYMNIINUUJLL-JOCQNMFKSA-N	InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/t5-,6-,9-,10+,11-,12-,13-,14?/m1/s1				kegg	C01219;	;formula	C15H23N3O15P2
chebi:39315				clofentezine		C14H8Cl2N4	Apollo	Clc1ccccc1-c1nnc(nn1)-c1ccccc1Cl	Bisclofentazine	UXADOQPNKNTIHB-UHFFFAOYSA-N	InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H	3,6-bis(o-chlorophenyl)-1,2,4,5-tetrazine	3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine	303.14568	Bisclofentazin		chebi:39321		cas	74115-24-5;	;beilstein	7137128;	;kegg	C18576;	;formula	C14H8Cl2N4
chebi:29176		chebi:10681	chebi:15177		tRNA(Gly)		C10H17O10PR2(C5H8O6PR)n	glycine tRNA	transfer RNA-Gly	tRNA(Gly)		chebi:17843		kegg	C01642;	;formula	C10H17O10PR2(C5H8O6PR)n
chebi:106718				N-[(4S,7R,8R)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C28H38FN3O4	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C	UBWMIYXJQVYFAA-GOHWNWGWSA-N	499.618	InChI=1S/C28H38FN3O4/c1-6-9-27(33)30-22-12-13-25-23(14-22)28(34)31(4)17-26(35-5)19(2)15-32(20(3)18-36-25)16-21-10-7-8-11-24(21)29/h7-8,10-14,19-20,26H,6,9,15-18H2,1-5H3,(H,30,33)/t19-,20+,26+/m1/s1		chebi:24995		lincs	LSM-18075;	;formula	C28H38FN3O4
chebi:15684		chebi:10966	chebi:18645	chebi:305		(R)-2,3-dihydroxy-3-methylbutanoic acid		(2R)-2,3-dihydroxy-3-methylbutanoic acid	(R)-2,3-Dihydroxy-isovaleric acid	134.13050	JTEYKUFKXGDTEU-VKHMYHEASA-N	(R)-2,3-dihydroxy-3-methylbutanoic acid	CC(C)(O)[C@@H](O)C(O)=O	InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m0/s1	C5H10O4		chebi:15689		beilstein	1722372;	;kegg	C04272;	;formula	C5H10O4
chebi:48937				phytane		282.54748	Phytan	CCC(C)CCCC(C)CCCC(C)CCCC(C)C	2,6,10,14-tetramethylhexadecane	C20H42	GGYKPYDKXLHNTI-UHFFFAOYSA-N	InChI=1S/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h17-20H,7-16H2,1-6H3				cas	638-36-8;	;beilstein	1744639;	;formula	C20H42
chebi:73032				deracoxib		SC 046	WAZQAZKAZLXFMK-UHFFFAOYSA-N	SC 59046	InChI=1S/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25)	397.37200	4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-1-yl]benzenesulfonamide	C17H14F3N3O3S	deracoxib	COc1ccc(cc1F)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)F	SC 46	Deramaxx	deracoxibum	SC-59046		chebi:35358		wikipedia	Deracoxib;	;lincs	LSM-3536;	;kegg	D03689;	;formula	C17H14F3N3O3S;	;cas	169590-41-4;	;reaxys	7727810
chebi:29413				dichloride(.1-)		CGCDOKHAYHELEG-UHFFFAOYSA-N	[Cl2](.-)	InChI=1S/Cl2/c1-2/q-1	Cl2(.-)	70.90540	dichloride(.1-)	Cl2	Cl[Cl-]		chebi:33435		gmelin	25001;	;formula	Cl2
chebi:119216				LSM-30665		519.608	InChI=1S/C30H34FN3O4/c1-20-16-34(21(2)18-35)29(36)27-14-7-6-13-26(27)25-12-5-4-9-22(25)19-38-28(20)17-33(3)30(37)32-24-11-8-10-23(31)15-24/h4-15,20-21,28,35H,16-19H2,1-3H3,(H,32,37)/t20-,21-,28-/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)F)[C@H](C)CO	HMFLWOKWXXLBBI-UMQWNRPGSA-N	C30H34FN3O4				lincs	LSM-30665;	;formula	C30H34FN3O4
chebi:70083				(2E,4E)-N-[2-(methylsulfinyl)ethyl]-2,4-decadienamide		C13H23NO2S	257.39200	InChI=1S/C13H23NO2S/c1-3-4-5-6-7-8-9-10-13(15)14-11-12-17(2)16/h7-10H,3-6,11-12H2,1-2H3,(H,14,15)/b8-7+,10-9+	CCCCC\\C=C\\C=C\\C(=O)NCCS(C)=O	KQIAFCUANTZSBR-XBLVEGMJSA-N		chebi:29348		pmid	21158422;	;formula	C13H23NO2S
chebi:121722				1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea		C28H25N3O6	YDSACXQZQSDTAX-UHFFFAOYSA-N	InChI=1S/C28H25N3O6/c1-17-2-5-21(6-3-17)29-28(33)31(14-18-4-7-23-24(10-18)37-16-36-23)15-20-11-19-12-25-26(35-9-8-34-25)13-22(19)30-27(20)32/h2-7,10-13H,8-9,14-16H2,1H3,(H,29,33)(H,30,32)	CC1=CC=C(C=C1)NC(=O)N(CC2=CC3=C(C=C2)OCO3)CC4=CC5=CC6=C(C=C5NC4=O)OCCO6	499.516				lincs	LSM-33165;	;formula	C28H25N3O6
chebi:113703				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	551.699	InChI=1S/C30H37N3O5S/c1-21-17-33(22(2)20-34)30(35)26-11-8-12-27(31-39(4,36)37)29(26)38-28(21)19-32(3)18-23-13-15-25(16-14-23)24-9-6-5-7-10-24/h5-16,21-22,28,31,34H,17-20H2,1-4H3/t21-,22+,28+/m1/s1	C30H37N3O5S	YVBCCXLDGZBBDC-WENCSYSZSA-N				lincs	LSM-25135;	;formula	C30H37N3O5S
chebi:83343				12(R)-HETE(1-)		InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1	C20H31O3	319.45890	(5Z,8Z,10E,12R,14Z)-12-hydroxyeicosatetraenoate(1-)	(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate	ZNHVWPKMFKADKW-ZYBDYUKJSA-M	CCCCC\\C=C/C[C@@H](O)\\C=C\\C=C/C\\C=C/CCCC([O-])=O	(5Z,8Z,10E,12R,14Z)-12-hydroxyicosatetraenoate(1-)	(5Z,8Z,10E,12R,14Z)-12-hydroxyeicosatetraenoate		chebi:62937	chebi:57560	chebi:131871	chebi:131858		formula	C20H31O3
chebi:6951				miserotoxin		C9H17NO8	3-nitro-1-propyl-beta-D-glucoside	Miserotoxin	3-nitropropyl beta-D-glucopyranoside	JDJSHLXEHWCLEP-SYHAXYEDSA-N	267.23320	3-nitropropyl-beta-D-glucopyranoside	InChI=1S/C9H17NO8/c11-4-5-6(12)7(13)8(14)9(18-5)17-3-1-2-10(15)16/h5-9,11-14H,1-4H2/t5-,6-,7+,8-,9-/m1/s1	OC[C@H]1O[C@@H](OCCC[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O		chebi:22798		cas	24502-76-9;	;kegg	C08507;	;formula	C9H17NO8;	;beilstein	1348639;	;agr	IND87090432;	;pmid	475094	11672738	6658823	5414868;	;knapsack	C00001547;	;reaxys	1348639
chebi:83708				(R)-flutriafol		(R)-(-)-flutriafol	C16H13F2N3O	InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2/t16-/m1/s1	(-)-flutriafol	O[C@](Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F	301.29070	JWUCHKBSVLQQCO-MRXNPFEDSA-N	(1R)-1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanol		chebi:83707		pmid	24611465	25376483	21740052	25300182;	;formula	C16H13F2N3O
chebi:85341				2-hydroxynervonic acid		Hydroxynervonic acid	2-hydroxy-15Z-tetracosenoic acid	382.62020	C24H46O3	UFOOFOUFKSIFCD-KTKRTIGZSA-N	InChI=1S/C24H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25)24(26)27/h9-10,23,25H,2-8,11-22H2,1H3,(H,26,27)/b10-9-	(15Z)-2-hydroxytetracos-15-enoic acid	CCCCCCCC\\C=C/CCCCCCCCCCCCC(O)C(O)=O		chebi:10283	chebi:58950	chebi:131869		reaxys	27411966;	;formula	C24H46O3;	;lipid_maps_instance	LMFA01050216
chebi:81022				isonocardicin C		486.475	CWTCWGGPTVMMLT-INDMIFKZSA-N	O-{4-[(1R)-1-amino-2-({(3S)-1-[(R)-carboxy(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl}amino)-2-oxoethyl]phenyl}-L-homoserine	InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/t16-,17-,18+,19+/m0/s1	C23H26N4O8	[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)O)=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@@H](C(O)=O)N)N)=O		chebi:50695	chebi:35692	chebi:83822		kegg	C17352;	;pmid	15252031;	;formula	C23H26N4O8;	;metacyc	CPD-9416
chebi:6753				Mepenzolate bromide		Cantil (TN)	Mepenzolate bromide	C21H26NO3.Br				cas	76-90-4;	;kegg	D00720;	;formula	C21H26NO3.Br
chebi:61390				afatinib		afatinib	InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1	485.93800	ULXXDDBFHOBEHA-CWDCEQMOSA-N	(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide	BIBW 2992	CN(C)C\\C=C\\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1	afatinibum	C24H25ClFN5O3		chebi:35618	chebi:51751		wikipedia	Afatinib;	;pdbechem	0WM;	;kegg	D09724;	;formula	C24H25ClFN5O3;	;cas	850140-72-6;	;drugbank	DB08916;	;pmid	24085260	23161334	22200729	23982599	23506519	22888144	22325357	23813493	23443806	22763464	23664448	23816960	22006669	21732753	23816967	23161335	22418700	22071596	22257651	23293114	24019332	21737652	23578997;	;reaxys	11746023
chebi:88947				Tuftsin		L-Threonyl-L-LYSYL-L-prolyl-L-arginine	(2S)-2-{[(2S)-1-{6-amino-2-[(2S,3R)-2-amino-3-hydroxybutanamido]hexanoyl}pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid	IESDGNYHXIOKRW-NNFXCFJSSA-N	C21H40N8O6	Polytuftsin	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O	500.593	Tuftsin polymer	InChI=1S/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13?,14+,15+,16+/m1/s1		chebi:16670		cas	112592-90-2;	;wikipedia	Tuftsin;	;hmdb	HMDB05770;	;pmid	11586436;	;formula	C21H40N8O6
chebi:64441				4-(5-ethyl-2-thienyl)-4-oxobutyric acid		4-oxo-4-(5-ethylthien-2-yl)butyric acid	3-(5-ethyl-2-thenoyl)propionic acid	4-(5-ethyl-2-thienyl)-4-oxobutanoic acid	3-(5-ethyl-2-thenoyl)propanoic acid	212.26500	InChI=1S/C10H12O3S/c1-2-7-3-5-9(14-7)8(11)4-6-10(12)13/h3,5H,2,4,6H2,1H3,(H,12,13)	CCc1ccc(s1)C(=O)CCC(O)=O	C10H12O3S	4-(5-ethylthiophen-2-yl)-4-oxobutyric acid	4-(5-ethylthiophen-2-yl)-4-oxobutanoic acid	4-oxo-4-(5-ethylthien-2-yl)butanoic acid	CQZPZVGEZHGESA-UHFFFAOYSA-N		chebi:35950		pmid	11712905;	;formula	C10H12O3S;	;reaxys	171755
chebi:96766				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)N=N2)[C@H](C)CO	InChI=1S/C23H35N5O5S/c1-17-7-9-21(10-8-17)34(31,32)26(4)14-22-18(2)12-28(19(3)15-29)23(30)6-5-11-27-13-20(16-33-22)24-25-27/h7-10,13,18-19,22,29H,5-6,11-12,14-16H2,1-4H3/t18-,19-,22+/m1/s1	C23H35N5O5S	DGDOMSZWPVXBGZ-KNKQGSTJSA-N	493.621		chebi:24995		lincs	LSM-8145;	;formula	C23H35N5O5S
chebi:101569				N-[(4S,7S,8S)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		497.584	JFYAEFCKASRCBE-AXHZCLLHSA-N	InChI=1S/C27H35N3O6/c1-18-14-30(26(32)20-9-7-6-8-10-20)19(2)16-36-23-12-11-21(28-25(31)17-34-4)13-22(23)27(33)29(3)15-24(18)35-5/h6-13,18-19,24H,14-17H2,1-5H3,(H,28,31)/t18-,19-,24+/m0/s1	C27H35N3O6	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-12932;	;formula	C27H35N3O6
chebi:107954				4-methyl-2-(8-quinolinyl)-1-phthalazinone		XMYSTRUFPKBWBE-UHFFFAOYSA-N	C18H13N3O	InChI=1S/C18H13N3O/c1-12-14-8-2-3-9-15(14)18(22)21(20-12)16-10-4-6-13-7-5-11-19-17(13)16/h2-11H,1H3	CC1=NN(C(=O)C2=CC=CC=C12)C3=CC=CC4=C3N=CC=C4	287.316				lincs	LSM-19331;	;formula	C18H13N3O
chebi:48582				ADP-D-ribose 1'',2''-cyclic phosphate		C15H22N5O16P3	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@@H]3OP(O)(=O)O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O	ADP-ribose 1''-2'' cyclic phosphate	NPSPRYXPOGPCPM-KEOHHSTQSA-N	Appr>p	ADP-ribose 1'',2''-cyclic phosphate	InChI=1S/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1	adenosine 5'-[3-(1,2-O-phospho-alpha-D-ribofuranos-5-O-yl) dihydrogen diphosphate]	621.28056				beilstein	7562061;	;formula	C15H22N5O16P3
chebi:30951				potassium thiocyanate		InChI=1S/CHNS.K/c2-1-3;/h3H;/q;+1/p-1	potassium sulfocyanate	ZNNZYHKDIALBAK-UHFFFAOYSA-M	potassium rhodanide	potassium thiocyanate	potassium rhodanate	97.18174	CKNS	KSCN	[K+].[S-]C#N	Rhocya				cas	333-20-0;	;beilstein	3594799;	;gmelin	21362;	;formula	CKNS
chebi:68006				lehualide F		370.48190	InChI=1S/C23H30O4/c1-17(11-7-4-5-8-12-19-13-9-6-10-14-19)15-16-20-18(2)21(24)22(26-3)23(25)27-20/h6,9-10,13-15,24H,4-5,7-8,11-12,16H2,1-3H3/b17-15+	RLHYLTRNTUTEBU-BMRADRMJSA-N	COc1c(O)c(C)c(C\\C=C(/C)CCCCCCc2ccccc2)oc1=O	4-hydroxy-3-methoxy-5-methyl-6-[(2E)-3-methyl-9-phenylnon-2-en-1-yl]-2H-pyran-2-one	C23H30O4		chebi:75885	chebi:25698		pmid	21351759;	;formula	C23H30O4;	;reaxys	21452356
chebi:86904				Methyl p-Coumarate		COC(\\C=C\\C1=CC=C(C=C1)O)=O	C10H10O3	NITWSHWHQAQBAW-QPJJXVBHSA-N	178.06299417999998	InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+		chebi:36087		formula	C10H10O3
chebi:126922				N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide		C28H35FN2O5S	530.653	GJXITPCKIIOKJV-KYTVRQNUSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@H](C)CO	InChI=1S/C28H35FN2O5S/c1-19-16-31(20(2)18-32)37(34,35)27-14-11-23(21-7-5-4-6-8-21)15-25(27)36-26(19)17-30(3)28(33)22-9-12-24(29)13-10-22/h7,9-15,19-20,26,32H,4-6,8,16-18H2,1-3H3/t19-,20-,26+/m1/s1				lincs	LSM-38485;	;formula	C28H35FN2O5S
chebi:84088				6-(carboxymethoxy)hexanoic acid		6-(carboxymethoxy)hexanoic acid	OC(=O)CCCCCOCC(O)=O	LITOROBFWGSBBN-UHFFFAOYSA-N	190.19380	C8H14O5	InChI=1S/C8H14O5/c9-7(10)4-2-1-3-5-13-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)		chebi:35692	chebi:25698		reaxys	21983070;	;formula	C8H14O5;	;pmid	22770225
chebi:84639				8-(6-aminohexylthio)-cGMP		NCCCCCCSc1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O	8-(6-aminohexylthio)-cyclic GMP	C16H25N6O7PS	8-(6-aminohexylthio)guanosine 3',5'-cyclic monophosphate	8-(6-aminohexylthio)guanosine 3',5'-cyclic phosphate	8-AHT-cGMP	WOXXGEPVFSYRAT-IDTAVKCVSA-N	476.44400	8-(6-aminohexylthio)-3',5'-cyclic GMP	InChI=1S/C16H25N6O7PS/c17-5-3-1-2-4-6-31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(28-14)7-27-30(25,26)29-11/h8,10-11,14,23H,1-7,17H2,(H,25,26)(H3,18,20,21,24)/t8-,10-,11-,14-/m1/s1	2-amino-8-[(6-aminohexyl)sulfanyl]-9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one		chebi:35683	chebi:19834		pmid	24605759;	;formula	C16H25N6O7PS
chebi:61731				5-methyl-dCTP(4-)		2'-deoxy-5-methyl-5'-O-({[(phosphonatooxy)phosphinato]oxy}phosphinato)cytidine	InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1	5-methyl-dCTP	C10H14N3O13P3	477.15170	NGYHUCPPLJOZIX-XLPZGREQSA-J	Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)nc1N				metacyc	CPD-1094;	;formula	C10H14N3O13P3
chebi:86593				buddlenol E		1-(4-hydroxy-3-methoxyphenyl)-2-{4-[4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol	DVTIDVKFFJRCAB-UHFFFAOYSA-N	InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(35)27(13-32)42-31-25(38-3)11-18(12-26(31)39-4)30-20-15-40-29(19(20)14-41-30)17-6-8-22(34)24(10-17)37-2/h5-12,19-20,27-30,32-35H,13-15H2,1-4H3	COc1cc(ccc1O)C(O)C(CO)Oc1c(OC)cc(cc1OC)C1OCC2C1COC2c1ccc(O)c(OC)c1	C31H36O11	584.61090	G(8-O-4)S(8-8)G		chebi:25235		pmid	21280632	24022762	21675726;	;formula	C31H36O11;	;reaxys	6553466
chebi:72392				lysophosphatidylethanolamine zwitterion 20:2		LPE(20:2)	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	504.6195	C25H47NO7P	lysophosphatidylethanolamine (20:2)	LPE 20:2		chebi:67274		formula	C25H47NO7P
chebi:83224				beta-D-glucosyl-L-erythro-N-acylsphingosine		beta-D-glucosyl-L-erythro-N-acylsphing-4-enine	CCCCCCCCCCCCC\\C=C\\[C@H](O)[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	C25H46NO8R		chebi:83264		pmid	8567691;	;formula	C25H46NO8R
chebi:103270				LSM-14614		C26H31N3O3	CCN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C=CC)[C@@H]([C@H]1C(=O)NC4CC5=CC=CC=C5C4)CO	InChI=1S/C26H31N3O3/c1-3-7-16-10-11-22-23-20(14-29(22)26(16)32)21(15-30)24(28(23)4-2)25(31)27-19-12-17-8-5-6-9-18(17)13-19/h3,5-11,19-21,23-24,30H,4,12-15H2,1-2H3,(H,27,31)/t20-,21-,23+,24-/m0/s1	SKIOLEAINHAYRR-ZQRMPTRQSA-N	433.544		chebi:22475		lincs	LSM-14614;	;formula	C26H31N3O3
chebi:99047				3-chloro-N-[(2R)-1-hydroxypropan-2-yl]-N-[(2S,3S)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide		CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@H]([C@@H](C)CN([C@H](C)CO)S(=O)(=O)C2=CC(=CC=C2)Cl)OC	533.104	C23H33ClN2O6S2	InChI=1S/C23H33ClN2O6S2/c1-17-9-11-21(12-10-17)33(28,29)25(4)15-23(32-5)18(2)14-26(19(3)16-27)34(30,31)22-8-6-7-20(24)13-22/h6-13,18-19,23,27H,14-16H2,1-5H3/t18-,19+,23+/m0/s1	FYUSSFRUYFLLAK-YCRNBWNJSA-N		chebi:35358		lincs	LSM-10426;	;formula	C23H33ClN2O6S2
chebi:126023				4-[(3aR,4S,9bS)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		UVWXPOHQQITWBC-GPUOULLFSA-N	C27H33N3O3	InChI=1S/C27H33N3O3/c1-28(2)26(32)19-9-7-17(8-10-19)20-11-12-23-22(15-20)25-21(24(16-31)29(23)3)13-14-30(25)27(33)18-5-4-6-18/h7-12,15,18,21,24-25,31H,4-6,13-14,16H2,1-3H3/t21-,24+,25-/m0/s1	CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC=C(C=C4)C(=O)N(C)C)C(=O)C5CCC5)CO	447.570				lincs	LSM-37590;	;formula	C27H33N3O3
chebi:43127				3-[(2,2-dimethylpropanoyl)amino]-N-1,3-thiazol-2-ylpyridine-2-carboxamide		CAVCWRXFMNCBCM-UHFFFAOYSA-N	C14H16N4O2S	3-[(2,2-dimethylpropanoyl)amino]-N-1,3-thiazol-2-ylpyridine-2-carboxamide	InChI=1S/C14H16N4O2S/c1-14(2,3)12(20)17-9-5-4-6-15-10(9)11(19)18-13-16-7-8-21-13/h4-8H,1-3H3,(H,17,20)(H,16,18,19)	[H]N(c1nc([H])c([H])s1)C(=O)c1nc([H])c([H])c([H])c1N([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]	304.36860	3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2-YLPYRIDINE-2-CARBOXAMIDE		chebi:25529		pdbechem	HM5;	;formula	C14H16N4O2S
chebi:123197				2-thiophenecarboxylic acid [2-oxo-2-(2-oxolanylmethylamino)ethyl] ester		C12H15NO4S	269.318	C1CC(OC1)CNC(=O)COC(=O)C2=CC=CS2	OUNUIZSNLSUMQS-UHFFFAOYSA-N	InChI=1S/C12H15NO4S/c14-11(13-7-9-3-1-5-16-9)8-17-12(15)10-4-2-6-18-10/h2,4,6,9H,1,3,5,7-8H2,(H,13,14)		chebi:48436		lincs	LSM-34639;	;formula	C12H15NO4S
chebi:101302				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]urea		ZKSUBHWMVQQNNI-ARFHVFGLSA-N	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)N3CCN(CC3)C	C19H31N5O5	InChI=1S/C19H31N5O5/c1-12-18(13(2)29-22-12)21-19(27)20-15-5-4-14(28-16(15)11-25)10-17(26)24-8-6-23(3)7-9-24/h14-16,25H,4-11H2,1-3H3,(H2,20,21,27)/t14-,15+,16+/m0/s1	409.481				lincs	LSM-12668;	;formula	C19H31N5O5
chebi:27813		chebi:21673	chebi:7247		N-Aminoacyl-L-histidine		N-aminoacyl-L-histidine	OC(=O)[C@H](Cc1c[nH]cn1)NC([*])=O	C7H8N3O3R	182.157	N-Aminoacyl-L-histidine		chebi:21674	chebi:84076		kegg	C03095;	;formula	C7H8N3O3R
chebi:98993				2-[(2R,4aR,12aR)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CC(=O)OC	QOIMCQVGUSYUFV-BSIFCXSSSA-N	InChI=1S/C23H25FN2O7S/c1-26-19-9-6-16(12-22(27)31-2)33-21(19)13-32-20-10-5-15(11-18(20)23(26)28)25-34(29,30)17-7-3-14(24)4-8-17/h3-5,7-8,10-11,16,19,21,25H,6,9,12-13H2,1-2H3/t16-,19-,21+/m1/s1	C23H25FN2O7S	492.519		chebi:35358		lincs	LSM-10372;	;formula	C23H25FN2O7S
chebi:110077				(2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		WPCNIHGKOXVEOP-ZWOKBUDYSA-N	InChI=1S/C21H32N2O4S/c1-15(2)7-8-18-9-10-21-19(11-18)27-20(13-22(5)6)16(3)12-23(17(4)14-24)28(21,25)26/h9-11,15-17,20,24H,12-14H2,1-6H3/t16-,17-,20-/m0/s1	408.557	C21H32N2O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@H]1CN(C)C)[C@@H](C)CO		chebi:35618		lincs	LSM-21504;	;formula	C21H32N2O4S
chebi:3868				Convolamine		COc1ccc(cc1OC)C(=O)O[C@H]1CC2CCC(C1)N2C	AEFPCFUCFQBXDQ-UHFFFAOYSA-N	InChI=1S/C17H23NO4/c1-18-12-5-6-13(18)10-14(9-12)22-17(19)11-4-7-15(20-2)16(8-11)21-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3	305.369	Convolamine	C17H23NO4		chebi:25238		cas	500-56-1;	;kegg	C10854;	;knapsack	C00002287;	;formula	C17H23NO4
chebi:100282				1-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-phenoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-3-propan-2-ylurea		491.602	URVFCIGKBRHLNA-AKIFATBCSA-N	InChI=1S/C24H33N3O6S/c1-17(2)26-24(29)25-15-14-20-10-13-22(23(16-28)33-20)27-34(30,31)21-11-8-19(9-12-21)32-18-6-4-3-5-7-18/h3-9,11-12,17,20,22-23,27-28H,10,13-16H2,1-2H3,(H2,25,26,29)/t20-,22+,23-/m1/s1	C24H33N3O6S	CC(C)NC(=O)NCC[C@H]1CC[C@@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3		chebi:35618		lincs	LSM-11657;	;formula	C24H33N3O6S
chebi:87342				(1,2,3-trimethyl-2-cyclopropen-1-yl)benzene		OHNHLTBFDBOYSK-UHFFFAOYSA-N	C=1C=CC=CC1C2(C(=C2C)C)C	(1,2,3-trimethyl-2-cyclopropen-1-yl)benzene	158.240	C12H14	InChI=1S/C12H14/c1-9-10(2)12(9,3)11-7-5-4-6-8-11/h4-8H,1-3H3				reaxys	1929228;	;formula	C12H14
chebi:79711				3,4-Dihydro-8,9-dihydroxy-1(2H)-anthracenone		Oc1cccc2cc3CCCC(=O)c3c(O)c12	C14H12O3	228.24330	InChI=1S/C14H12O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1,3,5,7,15,17H,2,4,6H2	IFADZYPDPVTFAT-UHFFFAOYSA-N				kegg	C15196;	;formula	C14H12O3
chebi:32285				((13)C)urea		61.04799	N[13C](N)=O	Helicosol	Urea (13C)	CH4N2O	((13)C)urea	InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i1+1	XSQUKJJJFZCRTK-OUBTZVSYSA-N	Urea C13		chebi:16199		beilstein	1700364;	;kegg	D01749;	;gmelin	239595;	;formula	CH4N2O
chebi:80989				8-Methylthiooctyl glucosinolate		C16H31NO9S3	477.61400	CWOJBEDMJKZKAB-JZYAIQKZSA-N	CSCCCCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O	InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/t11-,13-,14+,15-,16+/m1/s1		chebi:24279		kegg	C17254;	;formula	C16H31NO9S3
chebi:59023				N,N-dimethylbutylamine		CCCCN(C)C	101.19000	Butyldimethylamine	C6H15N	InChI=1S/C6H15N/c1-4-5-6-7(2)3/h4-6H2,1-3H3	N,N-dimethylbutan-1-amine	N,N-Dimethyl-n-butylamine	DJEQZVQFEPKLOY-UHFFFAOYSA-N	N,N-Dimethyl-1-butanamine	n-C4H9N(CH3)2	N-n-Butyldimethylamine	Dimethylbutylamine		chebi:32876		beilstein	1731308;	;cas	927-62-8;	;gmelin	600913;	;formula	C6H15N
chebi:34439				4-n-Hexylphenol		SZWBRVPZWJYIHI-UHFFFAOYSA-N	C12H18O	CCCCCCc1ccc(O)cc1	InChI=1S/C12H18O/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10,13H,2-6H2,1H3	4-n-Hexylphenol	178.271				cas	2446-69-7;	;kegg	C14465;	;formula	C12H18O
chebi:57348				3-oxoadipyl-CoA(5-)		C27H37N7O20P3S	904.60400	VKKKAAPGXHWXOO-BIEWRJSYSA-I	3-oxoadipyl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxylato-3-oxopentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t15-,20-,21-,22+,26-/m1/s1	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC([O-])=O				formula	C27H37N7O20P3S
chebi:86970				N-[(15Z)-tetracosenoyl]-tetradecasphing-4-enine-1-phosphoethanolamine		2-aminoethyl (2S,3R,4E)-3-hydroxy-2-{[(15Z)-tetracos-15-enoyl]amino}tetradec-4-en-1-yl hydrogen phosphate	PE-Cer(d14:1(4E)/24:1(15Z))	QKLBJRVUSQKWLB-FVZSKFGPSA-N	C40H79N2O6P	InChI=1S/C40H79N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-25-12-10-8-6-4-2/h15-16,31,33,38-39,43H,3-14,17-30,32,34-37,41H2,1-2H3,(H,42,44)(H,45,46)/b16-15-,33-31+/t38-,39+/m0/s1	CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(=O)OCCN)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC	PE-Cer(d14:1/24:1(15Z))	715.03880		chebi:83764	chebi:86968		formula	C40H79N2O6P;	;lipid_maps_instance	LMSP03020012
chebi:89056				DG(20:1(11Z)/20:3(5Z,8Z,11Z)/0:0)		DAG(20:1/20:3)	Diacylglycerol(20:1w9/20:3w9)	Diacylglycerol	Diacylglycerol(20:1/20:3)	Diglyceride	DG(20:1/20:3)	DAG(20:1w9/20:3w9)	673.062	O(C[C@](CO)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])C(CCCCCCCCC/C=C\\CCCCCCCC)=O	InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,24,26,30,32,41,44H,3-16,21-23,25,27-29,31,33-40H2,1-2H3/b19-17-,20-18-,26-24-,32-30-/t41-/m0/s1	Diacylglycerol(20:1n9/20:3n9)	Diacylglycerol(40:4)	(2S)-1-hydroxy-3-[(11Z)-icos-11-enoyloxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate	C43H76O5	DG(20:1w9/20:3w9)	XNHZTAPDVIWTFP-MTVOCPQASA-N	DG(40:4)	DAG(40:4)	1-Eicosenoyl-2-meadoyl-sn-glycerol	DAG(20:1n9/20:3n9)	DG(20:1n9/20:3n9)		chebi:18035		hmdb	HMDB07400;	;pmid	20671299;	;formula	C43H76O5
chebi:48295				alpha-methylserotonin		190.24174	InChI=1S/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3	alpha-methyl-5-HT	alpha-methyl-5-hydroxytryptamine	C11H14N2O	3-(2-aminopropyl)-1H-indol-5-ol	LYPCGXKCQDYTFV-UHFFFAOYSA-N	CC(N)Cc1c[nH]c2ccc(O)cc12				beilstein	159423;	;lincs	LSM-36854;	;formula	C11H14N2O
chebi:1390				3,4-Dihydroxystyrene		InChI=1S/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2	136.148	FBTSUTGMWBDAAC-UHFFFAOYSA-N	C8H8O2	Oc1ccc(C=C)cc1O	3,4-Dihydroxystyrene				kegg	C06224;	;formula	C8H8O2
chebi:64138				2-\{[(2E)-3-iodoprop-2-en-1-yl](propyl)ammonio\}tetralin-7-ol(1+)		2-{[(2E)-3-iodoallyl](propyl)ammonio}tetralin-7-ol(1+)	CCC[NH+](C\\C=C\\I)C1CCc2ccc(O)cc2C1	InChI=1S/C16H22INO/c1-2-9-18(10-3-8-17)15-6-4-13-5-7-16(19)12-14(13)11-15/h3,5,7-8,12,15,19H,2,4,6,9-11H2,1H3/p+1/b8-3+	C16H23INO	7-hydroxy-N-[(2E)-3-iodoprop-2-en-1-yl]-N-propyl-1,2,3,4-tetrahydronaphthalen-2-aminium	RTMIJLQPWFKAFE-FPYGCLRLSA-O	372.26440				formula	C16H23INO
chebi:122120				N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide		KKNRGUJDOSOCKT-UHFFFAOYSA-N	C22H24N4O3S	424.518	CCNC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC(=C4C=C(C=CC4=O)C)NN3	InChI=1S/C22H24N4O3S/c1-3-23-21(29)19-13-6-4-5-7-18(13)30-22(19)24-20(28)16-11-15(25-26-16)14-10-12(2)8-9-17(14)27/h8-11,25-26H,3-7H2,1-2H3,(H,23,29)(H,24,28)				lincs	LSM-33563;	;formula	C22H24N4O3S
chebi:50623				S(8)-acetyldihydrolipoamide		8-S-acetyldihydrolipoamide	C10H19NO2S2	WXCOTNFMLYTGPZ-UHFFFAOYSA-N	InChI=1S/C10H19NO2S2/c1-8(12)15-7-6-9(14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)	S-(8-amino-8-oxo-3-sulfanyloctyl) ethanethioate	CC(=O)SCCC(S)CCCCC(N)=O	249.39540		chebi:23750		formula	C10H19NO2S2
chebi:106942				(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		525.724	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	OPCOPDBCCFUTHV-DUXAABNJSA-N	InChI=1S/C31H47N3O4/c1-23-19-34(24(2)22-35)31(36)28-18-27(32(4)5)15-16-29(28)38-25(3)12-10-11-17-37-30(23)21-33(6)20-26-13-8-7-9-14-26/h7-9,13-16,18,23-25,30,35H,10-12,17,19-22H2,1-6H3/t23-,24+,25+,30+/m1/s1	C31H47N3O4		chebi:24995		lincs	LSM-18296;	;formula	C31H47N3O4
chebi:31760				Landiolol hydrochloride		C25H39N3O8.HCl	Landiolol hydrochloride	ONO 1101 hydrochloride	Onoact (TN)				cas	144481-98-1;	;kegg	D01847;	;formula	C25H39N3O8.HCl
chebi:116500				[5-(2,5-dimethoxyphenyl)-3-isoxazolyl]-(4-morpholinyl)methanone		InChI=1S/C16H18N2O5/c1-20-11-3-4-14(21-2)12(9-11)15-10-13(17-23-15)16(19)18-5-7-22-8-6-18/h3-4,9-10H,5-8H2,1-2H3	C16H18N2O5	COC1=CC(=C(C=C1)OC)C2=CC(=NO2)C(=O)N3CCOCC3	318.325	OSFVMCCUSVCQRH-UHFFFAOYSA-N		chebi:51681		lincs	LSM-27955;	;formula	C16H18N2O5
chebi:70800				CDP-4-dehydro-3,6-dideoxy-alpha-D-glucose		CDP-4-dehydro-3,6-dideoxy-D-glucose	CDP-3,6-dideoxy-D-erythro-hexos-4-ulose	cytidine 5'-[3-(3,6-dideoxy-alpha-D-erythro-hexopyranosyl-4-ulose) dihydrogen diphosphate]	Cytidine diphosphate-4-keto-3,6-dideoxyglucose	DATWFRMXXZBEPM-SNAICPSHSA-N	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O	InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,8-,9-,11-,12-,13-,14-/m1/s1	531.30230	C15H23N3O14P2		chebi:17817		cas	21870-27-9;	;kegg	C04297;	;formula	C15H23N3O14P2;	;metacyc	CPD-1078;	;pmid	8071227;	;reaxys	7325576
chebi:47073				(2R,4R)-N(1)-(4-chlorophenyl)-N(2)-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-4-methoxypyrrolidine-1,2-dicarboxamide		QBTQRXKLWHEJQY-AUSIDOKSSA-N	C26H25ClFN3O5S	(2R,4R)-N~1~-(4-chlorophenyl)-N~2~-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-4-methoxypyrrolidine-1,2-dicarboxamide	(2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[3-FLUORO-2'-(METHYLSULFONYL)BIPHENYL-4-YL]-4-METHOXYPYRROLIDINE-1,2-DICARBOXAMIDE	[H]N(C(=O)N1C([H])([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@]1([H])C(=O)N([H])c1c([H])c([H])c(c([H])c1F)-c1c([H])c([H])c([H])c([H])c1S(=O)(=O)C([H])([H])[H])c1c([H])c([H])c(Cl)c([H])c1[H]	InChI=1S/C26H25ClFN3O5S/c1-36-19-14-23(31(15-19)26(33)29-18-10-8-17(27)9-11-18)25(32)30-22-12-7-16(13-21(22)28)20-5-3-4-6-24(20)37(2,34)35/h3-13,19,23H,14-15H2,1-2H3,(H,29,33)(H,30,32)/t19-,23-/m1/s1	546.01102		chebi:46770		pdbechem	237;	;formula	C26H25ClFN3O5S
chebi:79909				2alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate		362.47810	DKDMFHJMQAAUII-UNIYACPOSA-N	CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](F)C[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C22H31FO3/c1-4-20(25)26-19-8-7-15-14-6-5-13-11-18(24)17(23)12-22(13,3)16(14)9-10-21(15,19)2/h11,14-17,19H,4-10,12H2,1-3H3/t14-,15-,16-,17+,19-,21-,22-/m0/s1	C22H31FO3	2alpha-Fluorotestosterone propionate				kegg	C15408;	;formula	C22H31FO3
chebi:86641				G bt S bt G		InChI=1S/C38H44O16/c1-21(39)48-19-34(53-29-13-11-10-12-28(29)44-6)37(52-25(5)43)27-17-32(46-8)38(33(18-27)47-9)54-35(20-49-22(2)40)36(51-24(4)42)26-14-15-30(50-23(3)41)31(16-26)45-7/h10-18,34-37H,19-20H2,1-9H3	756.2629353279999	KXRKMRZFNGKIEB-UHFFFAOYSA-N	CC(=O)OCC(C(C1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C=2C=CC(=C(C2)OC)OC(C)=O)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC	C38H44O16				formula	C38H44O16
chebi:92732				N-(4-chloro-2-fluorophenyl)-6,7-dimethoxy-4-quinazolinamine		C16H13ClFN3O2	333.745	InChI=1S/C16H13ClFN3O2/c1-22-14-6-10-13(7-15(14)23-2)19-8-20-16(10)21-12-4-3-9(17)5-11(12)18/h3-8H,1-2H3,(H,19,20,21)	COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=C(C=C3)Cl)F)OC	YHUIUSRCUKUUQA-UHFFFAOYSA-N				lincs	LSM-2921;	;formula	C16H13ClFN3O2
chebi:15571		chebi:10842	chebi:14413	chebi:5777	chebi:24630		hydrazine		Hydrazine	H4N2	Hydrazin	hydrazine	NN	InChI=1S/H4N2/c1-2/h1-2H2	diazane	N2H4	nitrogen hydride	H2NNH2	OAKJQQAXSVQMHS-UHFFFAOYSA-N	32.04524	diamine				cas	302-01-2;	;kegg	C05361;	;formula	H4N2;	;gmelin	190;	;um-bbd_compid	c0651;	;beilstein	878137
chebi:114476				3-cyclohexyl-10-methyl-2-thiophen-2-ylpyrimido[4,5-b]quinoline-4,5-dione		C22H21N3O2S	CN1C2=CC=CC=C2C(=O)C3=C1N=C(N(C3=O)C4CCCCC4)C5=CC=CS5	391.488	XDHZYRUJBAUNQU-UHFFFAOYSA-N	InChI=1S/C22H21N3O2S/c1-24-16-11-6-5-10-15(16)19(26)18-21(24)23-20(17-12-7-13-28-17)25(22(18)27)14-8-3-2-4-9-14/h5-7,10-14H,2-4,8-9H2,1H3				lincs	LSM-25937;	;formula	C22H21N3O2S
chebi:123804				(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		AHFPIWRBAUHSCU-ISJRUSPKSA-N	435.601	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CNC	InChI=1S/C24H41N3O4/c1-17-15-27(18(2)16-28)24(29)21-13-20(26(5)6)10-11-22(21)31-19(3)9-7-8-12-30-23(17)14-25-4/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18+,19-,23-/m1/s1	C24H41N3O4		chebi:24995		lincs	LSM-35246;	;formula	C24H41N3O4
chebi:51505				chloro(diphenylmethylidene)bis[tris(isopropyl)phosphane]rhodium		625.05030	InChI=1S/C13H10.2C9H21P.ClH.Rh/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-7(2)10(8(3)4)9(5)6;;/h1-10H;2*7-9H,1-6H3;1H;/q;;;;+1/p-1	CC(C)[P-](C(C)C)(C(C)C)[Rh++](Cl)(=C(c1ccccc1)c1ccccc1)[P-](C(C)C)(C(C)C)C(C)C	chloro(diphenylmethylidene)bis[tris(1-methylethyl)phosphane]rhodium	chlorido(diphenylmethylidene)bis[tris(propan-2-yl)phosphane]rhodium	[Rh(=CPh2)Cl(PiPr3)2]	C31H52ClP2Rh	RDWDAOLXSJPJRV-UHFFFAOYSA-M				gmelin	909656;	;formula	C31H52ClP2Rh
chebi:30316		chebi:14154	chebi:23751		dihydrolipoate		6,8-dihydrothioctate	207.33550	dihydro-alpha-lipoate	[O-]C(=O)CCCCC(S)CCS	InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/p-1	C8H15O2S2	6,8-dimercaptooctanoate	IZFHEQBZOYJLPK-UHFFFAOYSA-M	6,8-disulfanyloctanoate	6,8-bis-sulfanyloctanoate		chebi:29067	chebi:59914		gmelin	603189;	;formula	C8H15O2S2;	;pmid	1345759
chebi:6089				Jesaconitine		InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)21(38)13-22(44-5)34-20-14-33(41)29(47-31(40)18-9-11-19(43-4)12-10-18)23(20)35(48-17(2)37,28(39)30(33)46-7)24(27(34)36)25(45-6)26(32)34/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20-,21-,22+,23-,24+,25+,26-,27?,28+,29-,30+,32+,33-,34+,35-/m1/s1	CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccc(OC)cc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC	675.764	Jesaconitine	C35H49NO12	MGTJNQWIXFSPLC-HQARQGIISA-N				cas	16298-90-1;	;kegg	C08692;	;knapsack	C00001648;	;formula	C35H49NO12
chebi:105570				N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide		GHWBFHGCWMTBRS-UHFFFAOYSA-N	InChI=1S/C21H21N3O4S/c1-13-7-6-9-18(14(13)2)24-20(16-11-29(26,27)12-17(16)23-24)22-21(25)15-8-4-5-10-19(15)28-3/h4-10H,11-12H2,1-3H3,(H,22,25)	CC1=C(C(=CC=C1)N2C(=C3CS(=O)(=O)CC3=N2)NC(=O)C4=CC=CC=C4OC)C	411.476	C21H21N3O4S				lincs	LSM-16933;	;formula	C21H21N3O4S
chebi:129373				LSM-40924		InChI=1S/C23H31N3O5/c1-15-13-26(3)23(28)18-11-16(12-24)5-7-19(18)30-14-21-20(29-4)8-6-17(31-21)9-10-25(2)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17-,20+,21-/m0/s1	WOVPJXMLSNBLNW-WLKXKRCBSA-N	C23H31N3O5	429.510	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C		chebi:24995		lincs	LSM-40924;	;formula	C23H31N3O5
chebi:83753				(2R,3R)-cyproconazole		291.77600	C[C@H](C1CC1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1	InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3/t11-,15-/m1/s1	UFNOUKDBUJZYDE-IAQYHMDHSA-N	(2R,3R)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol	C15H18ClN3O		chebi:83748		formula	C15H18ClN3O
chebi:9045				Sayanedine		Sayanedine	JSDXTLJPMLRQOB-UHFFFAOYSA-N	InChI=1S/C17H14O5/c1-20-11-4-5-12-15(8-11)22-9-13(17(12)19)10-3-6-14(18)16(7-10)21-2/h3-9,18H,1-2H3	COc1ccc2c(c1)occ(-c1ccc(O)c(OC)c1)c2=O	298.291	C17H14O5		chebi:38756		cas	30564-92-2;	;kegg	C10527;	;knapsack	C00002571;	;formula	C17H14O5
chebi:80598				2,3-Dihydroxycarbamazepine		268.26740	C15H12N2O3	NC(=O)N1c2ccccc2C=Cc2cc(O)c(O)cc12	YITIUNLDWDJVSI-UHFFFAOYSA-N	InChI=1S/C15H12N2O3/c16-15(20)17-11-4-2-1-3-9(11)5-6-10-7-13(18)14(19)8-12(10)17/h1-8,18-19H,(H2,16,20)				kegg	C16603;	;formula	C15H12N2O3
chebi:126878				N-ethyl-N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide		InChI=1S/C19H23N3O2/c1-2-22(19(24)15-8-10-20-11-9-15)12-16-18(17(13-23)21-16)14-6-4-3-5-7-14/h3-11,16-18,21,23H,2,12-13H2,1H3/t16-,17+,18-/m1/s1	NGOYQTUHARRYEH-FGTMMUONSA-N	C19H23N3O2	325.406	CCN(C[C@@H]1[C@H]([C@@H](N1)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3				lincs	LSM-38441;	;formula	C19H23N3O2
chebi:10445				beta-Skytanthine		InChI=1S/C11H21N/c1-8-4-5-10-9(2)6-12(3)7-11(8)10/h8-11H,4-7H2,1-3H3/t8-,9+,10+,11-/m0/s1	C11H21N	167.292	HGTMGCDIPYGVKA-ZDCRXTMVSA-N	beta-Skytanthine	C[C@H]1CC[C@H]2[C@H]1CN(C)C[C@H]2C				cas	24282-31-3;	;kegg	C09987;	;knapsack	C00001982;	;formula	C11H21N
chebi:66919				ruxolitinib		C17H18N6	INCB018424	(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile	306.36500	HFNKQEVNSGCOJV-OAHLLOKOSA-N	ruxolitinib	N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12	InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1		chebi:18379		wikipedia	Ruxolitinib;	;lincs	LSM-1139;	;kegg	D09959;	;formula	C17H18N6;	;cas	941678-49-5;	;patent	US2008312258	US2010190981;	;pmid	22279053	21926964	21919691	22227528	22544377	22474318	22281165	22375970	22034658	22830345	22375971	22718840	21602517	22399854	22422826;	;reaxys	18703668
chebi:63543				(9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA		9Z,12Z,15Z,18Z,21Z-tetracosapentaenoyl-CoA	C45H72N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}	CoA(24:5(9Z,12Z,15Z,18Z,21Z))	InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4,7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1	all-cis-9,12,15,18,21-tetracosapentaenoyl-CoA	24:5(n-3)	tetracosapentaenoyl-CoA	1108.07600	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	BNAMTMVBOVNNSH-AFQBPCMKSA-N		chebi:61910	chebi:51006		formula	C45H72N7O17P3S;	;lipid_maps_instance	LMFA07050049
chebi:33986				muramate		2-amino-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucose	C9H16NO7		chebi:33985		formula	C9H16NO7
chebi:6043				Isopropamide		JTPUMZTWMWIVPA-UHFFFAOYSA-O	CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C	Isopropamide	C23H33N2O	353.522	InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1				cas	7492-32-2;	;lincs	LSM-6549;	;kegg	C07055;	;formula	C23H33N2O
chebi:57831				glycerol 1,2-cyclic phosphate(1-)		InChI=1S/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)/p-1	OCC1COP([O-])(=O)O1	glycerol 1,2-cyclic phosphate anion	PXLGNXWMKNZOAA-UHFFFAOYSA-M	4-(hydroxymethyl)-1,3,2-dioxaphospholan-2-olate 2-oxide	C3H6O5P	153.05050				beilstein	7476811;	;formula	C3H6O5P
chebi:102250				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C22H34F3N3O5S	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C	509.585	QTXSGNVPDCTZEW-GUXCAODWSA-N	InChI=1S/C22H34F3N3O5S/c1-6-34(30,31)26-17-7-8-19-18(11-17)21(29)27(4)13-20(32-5)15(2)12-28(16(3)14-33-19)10-9-22(23,24)25/h7-8,11,15-16,20,26H,6,9-10,12-14H2,1-5H3/t15-,16+,20+/m1/s1		chebi:24995		lincs	LSM-13605;	;formula	C22H34F3N3O5S
chebi:34506				pinellic acid		(10E)-(9S,12S,13S)-9,12,13-Trihydroxyoctadec-10-enoic acid	C18H34O5	330.45960	(9S,10E,12S,13S)-9,12,13-trihydroxyoctadec-10-enoic acid	MDIUMSLCYIJBQC-MVFSOIOZSA-N	9(S),12(S),13(S)-Trihydroxy-10(E)-octadecenoic acid	9,12,13-TriHOME	9S,12S,13S-trihydroxy-10E-octadecenoic acid	InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1	CCCCC[C@H](O)[C@@H](O)\\C=C\\[C@@H](O)CCCCCCCC(O)=O		chebi:73765		kegg	C14833;	;hmdb	HMDB04708;	;formula	C18H34O5;	;lipid_maps_instance	LMFA02000014;	;cas	97134-11-7;	;pmid	20230917	12349955	12617925	21744276	15313433	23147809;	;reaxys	4317723
chebi:39981				(3S)-tetrahydrofuran-3-yl (1R,2S)-3-[4-((1R)-2-\{[(S)-amino(hydroxy)methyl]oxy\}-2,3-dihydro-1H-inden-1-yl)-2-benzyl-3-oxopyrrolidin-2-yl]-1-benzyl-2-hydroxypropylcarbamate		(3S)-TETRAHYDROFURAN-3-YL (1R,2S)-3-[4-((1R)-2-{[(S)-AMINO(HYDROXY)METHYL]OXY}-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXOPYRROLIDIN-2-YL]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE	(3S)-tetrahydrofuran-3-yl {(1S,2S)-3-[(2S,4R)-4-{(1S,2R)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl}-2-benzyl-3-oxopyrrolidin-2-yl]-1-benzyl-2-hydroxypropyl}carbamate	InChI=1S/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/t26-,28-,29-,30-,31+,32+,34-,36-/m0/s1	[H]O[C@@]([H])(O[C@]1([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[C@]1([H])[C@@]1([H])C(=O)[C@](N([H])C1([H])[H])(C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)O[C@]1([H])C([H])([H])OC([H])([H])C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])N([H])[H]	BYWKHOXUUACYRY-RJAVELRTSA-N	C36H43N3O7	629.74264		chebi:23003		pdbechem	3NH;	;formula	C36H43N3O7
chebi:87001				beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-Glcp6S		C18H32O18S	568.50100	alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-6-O-sulfo-beta-D-glucopyranose	Galbeta1-4[Fucalpha1-3][6OSO3]Glcbeta	DKLOUTRFEQRPFB-FZQFCOJCSA-N	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-6-O-sulfo-beta-D-glucopyranose	beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-Glc6S	InChI=1S/C18H32O18S/c1-4-7(20)9(22)11(24)17(32-4)36-15-13(26)16(27)33-6(3-31-37(28,29)30)14(15)35-18-12(25)10(23)8(21)5(2-19)34-18/h4-27H,2-3H2,1H3,(H,28,29,30)/t4-,5+,6+,7+,8-,9+,10-,11-,12+,13+,14+,15+,16+,17-,18-/m0/s1	alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-6-O-sulfo-beta-D-glucose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	Galb1-4(Fuca1-3)(6S)Glcb		chebi:70832		pmid	25568069;	;formula	C18H32O18S
chebi:4628				Dioscorine		CN1C[C@H]2CC[C@@H]1C[C@@]21CC(C)=CC(=O)O1	Dioscorine	InChI=1S/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3/t10-,11-,13+/m1/s1	YBQKKTNDAXVYGX-WZRBSPASSA-N	221.296	C13H19NO2				cas	3329-91-7;	;kegg	C10142;	;knapsack	C00002036;	;formula	C13H19NO2
chebi:28097		chebi:3623	chebi:23131		chlorobenzene		Monochlorobenzene	C6H5Cl	PhCl	112.55660	InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H	Benzene chloride	chlorobenzene	Chlorobenzene	Monochlorbenzol	Clc1ccccc1	MVPPADPHJFYWMZ-UHFFFAOYSA-N	Phenyl chloride				wikipedia	Chlorobenzene;	;um-bbd_compid	c0105;	;pdbechem	8CL;	;kegg	C06990;	;formula	C6H5Cl;	;cas	108-90-7;	;metacyc	CHLOROBENZENE;	;reaxys	605632;	;beilstein	605632;	;hmdb	HMDB41855;	;gmelin	26704;	;pmid	24341791	23360185	23957149
chebi:113235				2-[[2-[(3,7-dimethyl-2-quinolinyl)thio]-1-oxoethyl]amino]-4,5-dimethoxybenzoic acid		CC1=CC2=NC(=C(C=C2C=C1)C)SCC(=O)NC3=CC(=C(C=C3C(=O)O)OC)OC	426.487	KWCXKTAJOYKFNP-UHFFFAOYSA-N	C22H22N2O5S	InChI=1S/C22H22N2O5S/c1-12-5-6-14-8-13(2)21(24-16(14)7-12)30-11-20(25)23-17-10-19(29-4)18(28-3)9-15(17)22(26)27/h5-10H,11H2,1-4H3,(H,23,25)(H,26,27)		chebi:48470		lincs	LSM-24646;	;formula	C22H22N2O5S
chebi:118045				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]-4-methoxybenzenesulfonamide		438.543	BQBXUVFZTSPBJE-ILZDJORESA-N	C20H30N4O5S	InChI=1S/C20H30N4O5S/c1-14(2)19-12-24(23-21-19)11-10-16-6-9-18(20(13-25)29-16)22-30(26,27)17-7-4-15(28-3)5-8-17/h4-5,7-8,12,14,16,18,20,22,25H,6,9-11,13H2,1-3H3/t16-,18+,20+/m0/s1	CC(C)C1=CN(N=N1)CC[C@@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)OC				lincs	LSM-29494;	;formula	C20H30N4O5S
chebi:52683				butane-1,3-diol		1,3-Butandiol	1,3 Butylene glycol	90.12100	1,3-Dihydroxybutane	(RS)-1,3-Butandiol	butane-1,3-diol	1,3-Butanediol	InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3	C4H10O2	CC(O)CCO	1-Methyl-1,3-propanediol	PUPZLCDOIYMWBV-UHFFFAOYSA-N	beta-Butylene glycol	1,3-Butylene glycol	1,3-Butylenglykol	Methyltrimethylene glycol	Butane-1,3-diol				wikipedia	1\,3-Butanediol;	;beilstein	1718945;	;hmdb	HMDB31320;	;gmelin	2409;	;formula	C4H10O2;	;cas	107-88-0;	;metacyc	CPD-12276;	;reaxys	1718945;	;pmid	7455861
chebi:108939				N'-[(3-methoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2-oxo-3-(1-spiro[4H-isoquinoline-3,1'-cyclopentane]yl)propanehydrazide		COC1=CC(=CNNC(=O)C(=O)CC2=NC3(CCCC3)CC4=CC=CC=C42)C=CC1=O	C24H25N3O4	InChI=1S/C24H25N3O4/c1-31-22-12-16(8-9-20(22)28)15-25-27-23(30)21(29)13-19-18-7-3-2-6-17(18)14-24(26-19)10-4-5-11-24/h2-3,6-9,12,15,25H,4-5,10-11,13-14H2,1H3,(H,27,30)	419.474	KVFUXSWOSCTDOS-UHFFFAOYSA-N				lincs	LSM-20337;	;formula	C24H25N3O4
chebi:94456				7-[(2R)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]-N-ethyl-5-heptenamide		AQOKCDNYWBIDND-DPFYQHPPSA-N	C25H37NO4	InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/t20?,21?,22-,23?,24?/m1/s1	CCNC(=O)CCCC=CCC1[C@H](C(CC1O)O)C=CC(CCC2=CC=CC=C2)O	415.567		chebi:26347		lincs	LSM-5177;	;formula	C25H37NO4
chebi:63147				beta(1->3)-D-galactohexaose		IJPVERCOVSUXRV-YZTZUEBNSA-N	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	InChI=1S/C36H62O31/c37-1-7-13(43)19(49)20(50)32(58-7)64-27-15(45)9(3-39)60-34(22(27)52)66-29-17(47)11(5-41)62-36(24(29)54)67-30-18(48)12(6-42)61-35(25(30)55)65-28-16(46)10(4-40)59-33(23(28)53)63-26-14(44)8(2-38)57-31(56)21(26)51/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,34+,35+,36+/m1/s1	beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp	990.85890	C36H62O31	beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose				formula	C36H62O31
chebi:120613				2-bromo-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide		362.245	PGGXXGQFUOASSI-UHFFFAOYSA-N	InChI=1S/C15H12BrN3OS/c1-19-12-8-4-5-9-13(12)21-15(19)18-17-14(20)10-6-2-3-7-11(10)16/h2-9H,1H3,(H,17,20)	C15H12BrN3OS	CN1C2=CC=CC=C2SC1=NNC(=O)C3=CC=CC=C3Br				lincs	LSM-32056;	;formula	C15H12BrN3OS
chebi:75846				1,3-dioleoyl-2-palmitoylglycerol		PPTGNVIVNZLPPS-LBXGSASVSA-N	Triacylglycerol(18:1/16:0/18:1)	TG[18:1(omega-9)/16:0/18:1(omega-9)]	Triacylglycerol(52:2)	859.39480	1,3-di-(9Z)-octadecenoyl-2-hexadecanoylglycerol	TAG(52:2)	2-(palmitoyloxy)propane-1,3-diyl (9Z,9'Z)bis-octadec-9-enoate	TG(52:2)	TG(18:1/16:0/18:1)	InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26-	C55H102O6	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\\C=C/CCCCCCCC)COC(=O)CCCCCCC\\C=C/CCCCCCCC	TAG(18:1/16:0/18:1)	TG(18:1(9Z)/16:0/18:1(9Z))	2-(hexadecanoyloxy)propane-1,3-diyl (9Z,9'Z)bis-octadec-9-enoate		chebi:17855		hmdb	HMDB49741;	;reaxys	3191190;	;formula	C55H102O6
chebi:37498		chebi:87357		anthracene blue SWR		1,2,4,5,6,8-hexahydroxyanthraquinone	C14H8O8	mordant blue 32	MMRNCQMFQXTUGO-UHFFFAOYSA-N	304.20850	Oc1cc(O)c2C(=O)c3c(O)c(O)cc(O)c3C(=O)c2c1O	alizarin blue 2RC	1,2,4,5,6,8-hexahydroxy-9,10-anthraquinone	C.I. 58605	InChI=1S/C14H8O8/c15-3-1-5(17)11(19)9-7(3)13(21)10-8(14(9)22)4(16)2-6(18)12(10)20/h1-2,15-20H	1,2,4,5,6,8-hexahydroxyanthracene-9,10-dione		chebi:37499		beilstein	2174190;	;patent	US4602913;	;reaxys	2174190;	;formula	304.20850	C14H8O8;	;cas	6373-24-6
chebi:107254				1-(4-fluorophenyl)-3-[[2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-octahydro-1H-4,7-epoxyisoindol-4-yl]methyl]thiourea		CC1=CC=C(C=C1)N2C(=O)C3C4C=CC(C3C2=O)(O4)CNC(=S)NC5=CC=C(C=C5)F	ACFCHHALVAZPES-UHFFFAOYSA-N	C23H20FN3O3S	437.489	InChI=1S/C23H20FN3O3S/c1-13-2-8-16(9-3-13)27-20(28)18-17-10-11-23(30-17,19(18)21(27)29)12-25-22(31)26-15-6-4-14(24)5-7-15/h2-11,17-19H,12H2,1H3,(H2,25,26,31)				lincs	LSM-18608;	;formula	C23H20FN3O3S
chebi:58068				2-hydroxy-6-oxohexa-2,4-dienoate		141.10150	InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/p-1	2-hydroxy-6-oxohexa-2,4-dienoate anion	C6H5O4	2-hydroxy-6-oxohexa-2,4-dienoate	[H]C(=O)C([H])=C([H])C([H])=C(O)C([O-])=O	KGLCZTRXNNGESL-UHFFFAOYSA-M	2-hydroxy-6-oxohexa-2,4-dienoate(1-)		chebi:35976	chebi:36059		reaxys	19774414;	;formula	C6H5O4
chebi:79958				17beta-Acetyl-1,2,3,4,6alpha,7alpha,10,12,13,14alpha,16,17-dodecahydro-3beta-hydroxy-10beta,13beta-dimethyl-5beta,8beta-etheno-15H-cyclopenta[a]phenanthrene-6,7-dicarboxylic anhydride acetate		PSLJWFDKICJBAP-UHFFFAOYSA-N	452.53940	CC(=O)OC1CCC2(C)C3=CCC4(C)C(CCC4C33C=CC2(C1)C1C3C(=O)OC1=O)C(C)=O	C27H32O6	InChI=1S/C27H32O6/c1-14(28)17-5-6-18-24(17,3)9-8-19-25(4)10-7-16(32-15(2)29)13-26(25)11-12-27(18,19)21-20(26)22(30)33-23(21)31/h8,11-12,16-18,20-21H,5-7,9-10,13H2,1-4H3		chebi:26766		cas	25495-42-5;	;kegg	C15461;	;formula	C27H32O6
chebi:86595				cis-5-dodecenoic acid		InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7-	C12H22O2	198.30190	(5Z)-dodec-5-enoic acid	CCCCCC\\C=C/CCCC(O)=O	IJBFSOLHRKELLR-FPLPWBNLSA-N		chebi:83044		cas	2430-94-6;	;pmid	11929276;	;formula	C12H22O2;	;reaxys	1706046
chebi:69255				rataniaphenol II		KNFUWJAIDVAYOV-ONEGZZNKSA-N	C\\C=C\\c1ccc2oc(c(C)c2c1)-c1ccc(O)cc1	InChI=1S/C18H16O2/c1-3-4-13-5-10-17-16(11-13)12(2)18(20-17)14-6-8-15(19)9-7-14/h3-11,19H,1-2H3/b4-3+	C18H16O2	264.31840	Eupomatenoid 6	4-{3-methyl-5-[(1E)-prop-1-en-1-yl]-1-benzofuran-2-yl}phenol				cas	41744-26-7;	;pmid	21800856;	;formula	C18H16O2;	;reaxys	1317628
chebi:120149				2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]-N-[(4-phenoxyphenyl)methyl]acetamide		455.548	MGIGDAYWWJNGIV-VABKMULXSA-N	InChI=1S/C25H33N3O5/c1-17(2)27-25(31)28-22-13-12-21(33-23(22)16-29)14-24(30)26-15-18-8-10-20(11-9-18)32-19-6-4-3-5-7-19/h3-11,17,21-23,29H,12-16H2,1-2H3,(H,26,30)(H2,27,28,31)/t21-,22-,23-/m0/s1	C25H33N3O5	CC(C)NC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CC(=O)NCC2=CC=C(C=C2)OC3=CC=CC=C3		chebi:35618		lincs	LSM-31592;	;formula	C25H33N3O5
chebi:20313				4-aminobenzenesulfonate		Nc1ccc(cc1)S([O-])(=O)=O	C6H6NO3S	HVBSAKJJOYLTQU-UHFFFAOYSA-M	InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1	4-aminobenzenesulfonate	172.18200		chebi:22493		beilstein	1876299;	;um-bbd_compid	c0551;	;gmelin	131013;	;reaxys	1876299;	;formula	C6H6NO3S
chebi:72223				phosphatidylserine O-44:4(1-)		C50H91NO9P	PS(O-44:4)	phosphatidylserine(O-44:4)	881.2326	PS O-44:4	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C50H91NO9P
chebi:15512		chebi:13060	chebi:21209	chebi:6168		L-3-aminobutanoyl-CoA		S-(L-3-aminobutanoyl)-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(L-3-aminobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	L-3-aminobutanoyl-coenzyme A	852.63992	L-3-aminobutyryl-coenzyme A	L-3-aminobutyryl-CoA	C25H43N8O17P3S	CCSDHAPTHIKZLY-VKBDFPRVSA-N	C[C@H](N)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1	L-3-Aminobutyryl-CoA		chebi:28317		kegg	C05231;	;formula	C25H43N8O17P3S
chebi:67044				N-(2-hydroxyhexadecanoyl)-4-hydroxysphinganine		RHIXBFQKTNYVCX-KHDKDNTOSA-N	InChI=1S/C34H69NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(37)33(39)30(29-36)35-34(40)32(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-33,36-39H,3-29H2,1-2H3,(H,35,40)/t30-,31+,32?,33-/m0/s1	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCC	N-(2-hydroxyhexadecanoyl)phytosphingosine	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexadecanamide	N-(2-hydroxyhexadecanoyl)phytoceramide	C34H69NO5	Cer(t18:0/16:0(2OH))	PHC-C 18:0/16:0	571.91540	N-(2-hydroxyhexadecanoyl)-4R-hydroxysphinganine	N-(2-hydroxyhexadecanoyl)-hydroxysphinganine	phytosphingosine-2-hydroxy-16:0		chebi:31998		metacyc	CPD-8452;	;formula	C34H69NO5;	;lipid_maps_instance	LMSP02030015
chebi:130576				(6R,7R,8S)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		SWSDLRUKDZMMNR-TUNNFDKTSA-N	C23H26FN3O3	CCCNC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)F	InChI=1S/C23H26FN3O3/c1-2-11-25-23(30)26-12-19-22(20(14-28)27(19)21(29)13-26)17-5-3-15(4-6-17)16-7-9-18(24)10-8-16/h3-10,19-20,22,28H,2,11-14H2,1H3,(H,25,30)/t19-,20+,22+/m0/s1	411.470				lincs	LSM-42125;	;formula	C23H26FN3O3
chebi:75809				myricetin 7-O-glucuronide		494.35920	C21H18O14	myricetin 7-O-beta-D-glucoronopyranoside	O[C@H]1[C@H](Oc2cc(O)c3c(c2)oc(-c2cc(O)c(O)c(O)c2)c(O)c3=O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	myricetin 7-O-beta-D-glucopyranosiduronic acid	3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-7-yl beta-D-glucopyranosiduronic acid	InChI=1S/C21H18O14/c22-7-3-6(33-21-17(30)14(27)16(29)19(35-21)20(31)32)4-10-11(7)13(26)15(28)18(34-10)5-1-8(23)12(25)9(24)2-5/h1-4,14,16-17,19,21-25,27-30H,(H,31,32)/t14-,16-,17+,19-,21+/m0/s1	VNDJCGMKSHKEIZ-JENRNSKYSA-N		chebi:28802	chebi:75806		formula	C21H18O14
chebi:63859				6-hydroxypaclitaxel		6alpha-hydroxypaclitaxel	NDCWHEDPSFRTDA-FJMWQILYSA-N	(2alpha,5beta,6alpha,7beta,10beta,13alpha)-4,10-diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,6,7-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate	C47H51NO15	6alpha-hydroxytaxol	6-hydroxytaxol	869.90550	[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)[C@H](O)[C@H]1OC[C@@]21OC(C)=O)C3(C)C	InChI=1S/C47H51NO15/c1-24-30(61-43(57)33(51)32(27-16-10-7-11-17-27)48-41(55)28-18-12-8-13-19-28)22-47(58)40(62-42(56)29-20-14-9-15-21-29)36-45(6,38(54)35(60-25(2)49)31(24)44(47,4)5)37(53)34(52)39-46(36,23-59-39)63-26(3)50/h7-21,30,32-37,39-40,51-53,58H,22-23H2,1-6H3,(H,48,55)/t30-,32-,33+,34-,35+,36-,37-,39+,40-,45-,46+,47+/m0/s1				cas	153212-75-0;	;reaxys	8105272;	;formula	C47H51NO15
chebi:9969				Verruculotoxin		InChI=1S/C15H20N2O/c18-15-14-8-4-5-9-17(14)11-13(16-15)10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,16,18)/t13-,14-/m0/s1	Verruculotoxin	O=C1N[C@@H](Cc2ccccc2)CN2CCCC[C@@H]12	244.333	C15H20N2O	CUANCTHYEDWUMU-KBPBESRZSA-N				cas	56092-63-8;	;kegg	C10624;	;knapsack	C00002368;	;formula	C15H20N2O
chebi:3243		chebi:176963		butorphanol D-tartrate		17-(cyclobutylmethyl)morphinan-3,14-diol (2S,3S)-2,3-dihydroxybutanedioate	GMTYREVWZXJPLF-AFHUBHILSA-N	477.54730	17-(cyclobutylmethyl)morphinan-3,14-diyl [S-(R*,R*)]-2,3-dihydroxysuccinate	C25H35NO8	butorphanol D-tartrate	butorphanol (-)-tartrate	butorphanol (S,S)-tartrate	(-)-17-(cyclobutylmethyl)morphinan-3,14-diol D-(-)-tartrate	InChI=1S/C21H29NO2.C4H6O6/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15;5-1(3(7)8)2(6)4(9)10/h6-7,13,15,19,23-24H,1-5,8-12,14H2;1-2,5-6H,(H,7,8)(H,9,10)/t19-,20+,21-;1-,2-/m10/s1	(-)-N-cyclobutylmethyl-3,14-dihydroxymorphinan D-(-)-tartrate	O[C@@H]([C@H](O)C(O)=O)C(O)=O.Oc1ccc2C[C@H]3N(CC[C@@]4(CCCC[C@@]34O)c2c1)CC1CCC1				cas	58786-99-5;	;drugbank	DB00611;	;kegg	D00837;	;beilstein	5234837;	;formula	C25H35NO8	477.54730
chebi:90298				triacylglycerol 44:2		C(C(OC(*)=O)COC(=O)*)OC(=O)*	C47H86O6	TAG(44:2)	747.1821	TG(44:2)	triacylglycerol(44:2)		chebi:17855		formula	C47H86O6
chebi:106459				2-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C21H33N3O5/c1-14-10-23(3)15(2)12-29-18-9-16(22-20(25)13-27-5)7-8-17(18)21(26)24(4)11-19(14)28-6/h7-9,14-15,19H,10-13H2,1-6H3,(H,22,25)/t14-,15-,19+/m0/s1	C21H33N3O5	LHCHELWHGOXDMN-YZVOILCLSA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C	407.505		chebi:24995		lincs	LSM-17818;	;formula	C21H33N3O5
chebi:130648				LSM-42197		C[C@@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	415.484	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)10-9-16-6-8-19(28-4)20(30-16)13-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16+,19+,20+/m1/s1	QGQQBUILFZGYME-VTCANLHHSA-N	C22H29N3O5		chebi:24995		lincs	LSM-42197;	;formula	C22H29N3O5
chebi:111585				N-[(2S,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclohexanecarboxamide		InChI=1S/C29H38ClN3O6S/c1-19-16-33(20(2)18-34)29(36)24-10-7-11-25(31-28(35)21-8-5-4-6-9-21)27(24)39-26(19)17-32(3)40(37,38)23-14-12-22(30)13-15-23/h7,10-15,19-21,26,34H,4-6,8-9,16-18H2,1-3H3,(H,31,35)/t19-,20-,26+/m0/s1	ODSKXFDDLKDNDM-CUVVAGTFSA-N	C29H38ClN3O6S	592.149	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO		chebi:35358		lincs	LSM-22999;	;formula	C29H38ClN3O6S
chebi:80636				5-Hydroxyvalproic acid		5-OH-VPA	160.21080	C8H16O3	InChI=1S/C8H16O3/c1-2-4-7(8(10)11)5-3-6-9/h7,9H,2-6H2,1H3,(H,10,11)	2-n-Propyl-5-hydroxypentanoic acid	CCCC(CCCO)C(O)=O	ZIWBCJXKYKOLJK-UHFFFAOYSA-N		chebi:2571		cas	53660-23-4;	;kegg	C16650;	;formula	C8H16O3
chebi:67343				tephrocandidin A		InChI=1S/C21H22O5/c1-21(2,24)10-9-14-15(22)11-18(25-3)19-16(23)12-17(26-20(14)19)13-7-5-4-6-8-13/h4-11,17,22,24H,12H2,1-3H3/b10-9-/t17-/m0/s1	COc1cc(O)c(\\C=C/C(C)(C)O)c2O[C@@H](CC(=O)c12)c1ccccc1	YSYPNKZOQYHUSV-IBSYWUHOSA-N	C21H22O5	354.39640	(2S)-7-hydroxy-8-[(1Z)-3-hydroxy-3-methylbut-1-en-1-yl]-5-methoxy-2-phenyl-2,3-dihydro-4H-chromen-4-one		chebi:26878	chebi:38738	chebi:38748		reaxys	21534247;	;formula	C21H22O5;	;pmid	21510635
chebi:88558				PI(18:0/16:2(9Z,12Z))		1-Octadecanoyl-2-(9Z,12Z-hexadecadienoate	1-Stearoyl-2-(9Z,12Z-hexadecadienoic acid	C43H79O13P	Phosphatidylinositol(18:0/16:2)	Phosphatidylinositol(18:0/16:2n4)	1-Stearoyl-2-(9Z,12Z-hexadecadienoate)-sn-glycero-3-phosphoinositol	PI(18:0/16:2n4)	PI(34:2)	PIno(18:0/16:2)	Phosphatidylinositol(34:2)	1-Octadecanoyl-2-(9Z,12Z-hexadecadienoate)-sn-glycero-3-phospho-(1'-myo-inositol)	1-Octadecanoyl-2-(9Z,12Z-hexadecadienoic acid	InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h8,10,14,16,35,38-43,46-50H,3-7,9,11-13,15,17-34H2,1-2H3,(H,51,52)/b10-8-,16-14-/t35-,38?,39-,40?,41?,42?,43-/m1/s1	PI(18:0/16:2w4)	PIno(18:0/16:2n4)	835.055	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCC)=O)[H])(O)=O	YWDSWFNICPHDCI-NYQWBNQISA-N	PIno(34:2)	[(2R)-2-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	1-Stearoyl-2-(9Z,12Z-hexadecadienoate	PI(18:0/16:2)	Phosphatidylinositol(18:0/16:2w4)	PIno(18:0/16:2w4)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09807;	;metacyc	Phosphatidylinositols;	;formula	C43H79O13P;	;pmid	20671299
chebi:76633				17,18-EETeTr(1-)		CCC1OC1C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O	C20H29O3	17,18-epoxy-(5Z,8Z,11Z,14Z)-eicosatetraenoate	(5Z,8Z,11Z,14Z)-17,18-epoxyicosatetraenoate	317.44250	GPQVVJQEBXAKBJ-JPURVOHMSA-M	(5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoate	InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/p-1/b5-3-,8-6-,11-9-,14-12-	17,18-epoxy-(5Z,8Z,11Z,14Z)-icosatetraenoate	(5Z,8Z,11Z,14Z)-17,18-epoxyeicosatetraenoate		chebi:76567	chebi:57560	chebi:131873		formula	C20H29O3
chebi:57499				2-oxoadipate(2-)		[O-]C(=O)CCCC(=O)C([O-])=O	InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2	FGSBNBBHOZHUBO-UHFFFAOYSA-L	2-oxoadipate	2-oxohexanedioate	C6H6O5	158.10880		chebi:28965	chebi:35903		formula	C6H6O5
chebi:105449				[9-(4-ethoxyphenyl)sulfonyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-(4-methylphenyl)methanone		CCOC1=CC=C(C=C1)S(=O)(=O)C2=C(C=NC3=CC4=C(C=C32)OCCO4)C(=O)C5=CC=C(C=C5)C	InChI=1S/C27H23NO6S/c1-3-32-19-8-10-20(11-9-19)35(30,31)27-21-14-24-25(34-13-12-33-24)15-23(21)28-16-22(27)26(29)18-6-4-17(2)5-7-18/h4-11,14-16H,3,12-13H2,1-2H3	C27H23NO6S	489.542	VBBFZDWBIVMUNA-UHFFFAOYSA-N		chebi:76224		lincs	LSM-16812;	;formula	C27H23NO6S
chebi:60358				diphosphatidyl propylene glycol		C13H18O16P2R4	DPPG	2'-deoxycardiolipin	OP(=O)(OCCCOP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)OC[C@@H](COC([*])=O)OC([*])=O	492.21990	deoxycardiolipin		chebi:37739		pmid	2390812;	;formula	C13H18O16P2R4
chebi:105742				N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-oxo-1-benzopyran-2-carboxamide		C1=CC=C2C(=C1)C(=O)C=C(O2)C(=O)NC3=CC=CC(=C3)C4=NC5=CC=CC=C5S4	InChI=1S/C23H14N2O3S/c26-18-13-20(28-19-10-3-1-8-16(18)19)22(27)24-15-7-5-6-14(12-15)23-25-17-9-2-4-11-21(17)29-23/h1-13H,(H,24,27)	C23H14N2O3S	398.436	BUJIYFGLGJNWSA-UHFFFAOYSA-N				lincs	LSM-17104;	;formula	C23H14N2O3S
chebi:114895				3-[5-(dimethylsulfamoyl)-1-ethyl-2-benzimidazolyl]propanoic acid		CCN1C2=C(C=C(C=C2)S(=O)(=O)N(C)C)N=C1CCC(=O)O	WTLSVINLKZXZDI-UHFFFAOYSA-N	C14H19N3O4S	325.385	InChI=1S/C14H19N3O4S/c1-4-17-12-6-5-10(22(20,21)16(2)3)9-11(12)15-13(17)7-8-14(18)19/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)				lincs	LSM-26358;	;formula	C14H19N3O4S
chebi:69119				sitoindoside IX		WKCJIGSUKSPCKI-WNXUODGFSA-N	27-O-beta-D-glucopyranosylwithaferin A	(4beta,5beta,6beta,22R)-4-hydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,24-dien-27-yl beta-D-glucopyranoside	C34H48O11	632.73830	C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1	InChI=1S/C34H48O11/c1-15-11-22(43-30(41)18(15)14-42-31-29(40)28(39)27(38)23(13-35)44-31)16(2)19-5-6-20-17-12-26-34(45-26)25(37)8-7-24(36)33(34,4)21(17)9-10-32(19,20)3/h7-8,16-17,19-23,25-29,31,35,37-40H,5-6,9-14H2,1-4H3/t16-,17-,19+,20-,21-,22+,23+,25-,26+,27+,28-,29+,31+,32+,33-,34+/m0/s1		chebi:22798	chebi:35681	chebi:32955	chebi:18946	chebi:51689		cas	118853-45-5;	;reaxys	8605359;	;formula	C34H48O11;	;pmid	14575818	22098611
chebi:73117				1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine		1-palmitoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine	PE(36:4)	C41H74NO8P	Phosphatidylethanolamine(36:4)	740.003	DRIVXEVMDWCWLI-CAQMIEAISA-N	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine	1-palmitoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine	GPEtn(16:0/20:4)	PE(16:0/20:4)	PE(16:0/20:4(5Z,8Z,11Z,14Z))	InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,39H,3-10,12,14-16,19,21,23-25,27,29-38,42H2,1-2H3,(H,45,46)/b13-11-,18-17-,22-20-,28-26-/t39-/m1/s1	(19R)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda(5)-phosphapentacosan-19-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	C(C[NH3+])OP(=O)([O-])OC[C@H](OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)COC(=O)CCCCCCCCCCCCCCC	GPEtn(16:0/20:4omega6)	1-hexadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine	Phosphatidylethanolamine(16:0/20:4)	PE(16:0/20:4omega6)	Phosphatidylethanolamine(16:0/20:4omega6)		chebi:64674		hmdb	HMDB08937;	;reaxys	10636315;	;formula	C41H74NO8P;	;lipid_maps_instance	LMGP02010096
chebi:114085				1-[[(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		523.625	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO	InChI=1S/C28H37N5O5/c1-19-16-33(20(2)18-34)27(35)24-14-21(8-7-13-31(3)4)15-29-26(24)38-25(19)17-32(5)28(36)30-22-9-11-23(37-6)12-10-22/h9-12,14-15,19-20,25,34H,13,16-18H2,1-6H3,(H,30,36)/t19-,20+,25-/m0/s1	C28H37N5O5	HTMGNWWTKIFEMM-DFIYOIEZSA-N				lincs	LSM-25517;	;formula	C28H37N5O5
chebi:104775				3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4	C32H46N4O7	598.731	InChI=1S/C32H46N4O7/c1-21-17-36(22(2)19-37)31(38)26-16-25(34(4)5)11-13-27(26)43-23(3)9-7-8-14-40-30(21)18-35(6)32(39)33-24-10-12-28-29(15-24)42-20-41-28/h10-13,15-16,21-23,30,37H,7-9,14,17-20H2,1-6H3,(H,33,39)/t21-,22-,23+,30+/m0/s1	SIEZSLVXLUPDNY-CXDLDTBJSA-N		chebi:24995		lincs	LSM-16138;	;formula	C32H46N4O7
chebi:111679				1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		InChI=1S/C33H40N4O7/c1-21-16-37(22(2)19-38)32(39)14-24-13-25(34-33(40)35-26-8-12-29-30(15-26)43-20-42-29)7-11-28(24)44-31(21)18-36(3)17-23-5-9-27(41-4)10-6-23/h5-13,15,21-22,31,38H,14,16-20H2,1-4H3,(H2,34,35,40)/t21-,22-,31+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CN(C)CC5=CC=C(C=C5)OC)[C@@H](C)CO	604.695	VJXHRMPDQSPMOP-GUARRIROSA-N	C33H40N4O7				lincs	LSM-23093;	;formula	C33H40N4O7
chebi:38910				trilithium borate		lithium borate	RIUWBIIVUYSTCN-UHFFFAOYSA-N	trilithium borate	[Li+].[Li+].[Li+].[O-]B([O-])[O-]	BLi3O3	InChI=1S/BO3.3Li/c2-1(3)4;;;/q-3;3*+1	79.63220	Li3BO3				cas	1303-94-2;	;gmelin	98036;	;formula	BLi3O3
chebi:77095				flubendazole		flubendazolum	R 17899	R 17,889	flubendazol	313.28320	flubendazole	C16H12FN3O3	methyl [5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate	COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1ccc(F)cc1	CPEUVMUXAHMANV-UHFFFAOYSA-N	(5-(4-fluorobenzoyl)-1H-benzimidazole-2-yl)carbamic acid methyl ester	methyl 5-(p-fluorobenzoyl)-2-benzimidazolecarbamate	Methyl N-(5-(p-fluorobenzoyl)-2-benzimidazolyl)carbamate	InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)		chebi:23003	chebi:76224		wikipedia	Flubendazole;	;lincs	LSM-5916;	;kegg	D04200;	;formula	C16H12FN3O3;	;cas	31430-15-6;	;patent	DE2029637	US3657267;	;pmid	6126101	24297155	23884106	538808	22640491	7101714	7212160	20348394	20444026	23075539	22717022	23287076	21609260	3810656;	;reaxys	763480
chebi:115960				(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	C25H41N5O5	VGIZUFWCBMAECV-KGVIQGDOSA-N	InChI=1S/C25H41N5O5/c1-15(2)26-24(32)28-19-9-10-21-20(11-19)23(31)29(7)13-22(34-8)17(5)12-30(18(6)14-35-21)25(33)27-16(3)4/h9-11,15-18,22H,12-14H2,1-8H3,(H,27,33)(H2,26,28,32)/t17-,18+,22-/m1/s1	491.625		chebi:24995		lincs	LSM-27416;	;formula	C25H41N5O5
chebi:96718				1-[[(4R,5R)-8-[(3R)-3-hydroxybut-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea		481.607	InChI=1S/C23H35N3O6S/c1-15(2)24-23(29)25(6)13-21-16(3)12-26(17(4)14-27)33(30,31)22-10-9-19(8-7-18(5)28)11-20(22)32-21/h9-11,15-18,21,27-28H,12-14H2,1-6H3,(H,24,29)/t16-,17-,18-,21+/m1/s1	VEFOSOMUCSIFLK-IKVWTGGYSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@@H](C)O)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	C23H35N3O6S		chebi:35618		lincs	LSM-8097;	;formula	C23H35N3O6S
chebi:78994				1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3',5'-bisphosphate)(5-)		UZMPYXSDDZXMAI-LNNNXZRXSA-I	965.95480	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	C41H76O19P3	(2R)-2,3-bis(palmitoyloxy)propyl (1S,2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonatooxy)cyclohexyl phosphate	InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-41-37(45)39(58-61(47,48)49)36(44)40(38(41)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/p-5/t33-,36-,37-,38-,39-,40+,41-/m1/s1	1,2-dihexadecanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3'-5'-phosphate)		chebi:57923		pmid	9811604;	;formula	C41H76O19P3
chebi:78014				5,5,5-trifluoroleucine		CC(CC(N)C(O)=O)C(F)(F)F	InChI=1S/C6H10F3NO2/c1-3(6(7,8)9)2-4(10)5(11)12/h3-4H,2,10H2,1H3,(H,11,12)	5,5,5-Trifluoro-DL-leucine	185.14430	C6H10F3NO2	Trifluoroleucine	DL-5',5',5'-Trifluoroleucine	XFGVJLGVINCWDP-UHFFFAOYSA-N	5,5,5-trifluoroleucine	5',5',5'-Trifluoroleucine		chebi:83925		cas	2792-72-5;	;pmid	16666410	11258889	11472172;	;formula	C6H10F3NO2;	;reaxys	1707901
chebi:1926				4-Prenyldihydropinosylvin		WRBJIPNZGJUCOJ-UHFFFAOYSA-N	282.377	InChI=1S/C19H22O2/c1-14(2)8-11-17-18(20)12-16(13-19(17)21)10-9-15-6-4-3-5-7-15/h3-8,12-13,20-21H,9-11H2,1-2H3	CC(C)=CCc1c(O)cc(CCc2ccccc2)cc1O	C19H22O2	4-Prenyldihydropinosylvin				cas	70610-11-6;	;kegg	C10281;	;knapsack	C00002899;	;formula	C19H22O2
chebi:30879		chebi:2553	chebi:22288	chebi:13804		alcohol		HOR	O[*]	an alcohol	alcohols	Alcohol				kegg	C00069;	;formula	HOR
chebi:128920				(6R,7S,8S)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		400.493	IMRBVWRRZLZKRA-ZVDOUQERSA-N	CC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)S(=O)(=O)C	InChI=1S/C21H24N2O4S/c1-14-5-3-4-6-17(14)15-7-9-16(10-8-15)21-18-11-22(28(2,26)27)12-20(25)23(18)19(21)13-24/h3-10,18-19,21,24H,11-13H2,1-2H3/t18-,19+,21-/m0/s1	C21H24N2O4S				lincs	LSM-40472;	;formula	C21H24N2O4S
chebi:119062				2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		411.495	C23H29N3O4	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3	InChI=1S/C23H29N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-9,12,16,19-21,27H,10-11,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19-,20-,21-/m0/s1	YNMAXJORQBUKHH-FIRPJDEBSA-N				lincs	LSM-30511;	;formula	C23H29N3O4
chebi:116190				N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)butanamide		281.310	C16H15N3O2	InChI=1S/C16H15N3O2/c1-2-3-15(20)18-12-4-5-14-13(10-12)19-16(21-14)11-6-8-17-9-7-11/h4-10H,2-3H2,1H3,(H,18,20)	DRSCWSKFWPKNNR-UHFFFAOYSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC(=N2)C3=CC=NC=C3				lincs	LSM-27646;	;formula	C16H15N3O2
chebi:122103				3-[(2-fluorophenyl)methyl]-5-(1H-indol-3-ylmethylidene)imidazolidine-2,4-dione		C19H14FN3O2	LKEBYYIMIKDDMS-UHFFFAOYSA-N	C1=CC=C(C(=C1)CN2C(=O)C(=CC3=CNC4=CC=CC=C43)NC2=O)F	335.332	InChI=1S/C19H14FN3O2/c20-15-7-3-1-5-12(15)11-23-18(24)17(22-19(23)25)9-13-10-21-16-8-4-2-6-14(13)16/h1-10,21H,11H2,(H,22,25)				lincs	LSM-33546;	;formula	C19H14FN3O2
chebi:110028				N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		NEJWGONYBYROJQ-VHSZZVNMSA-N	InChI=1S/C30H37N3O5/c1-21-18-33(22(2)20-34)30(36)26-16-24(11-7-10-23-8-5-4-6-9-23)17-31-28(26)38-27(21)19-32(3)29(35)25-12-14-37-15-13-25/h4-6,8-9,16-17,21-22,25,27,34H,10,12-15,18-20H2,1-3H3/t21-,22+,27+/m1/s1	C30H37N3O5	519.633	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3=CC=CC=C3)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO		chebi:35618		lincs	LSM-21455;	;formula	C30H37N3O5
chebi:59988				alpha-tyvelopyranose		Tyvelose	alpha-Tyv	3,6-dideoxy-alpha-D-arabino-hexopyranose	C6H12O4	InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5+,6+/m1/s1	C[C@H]1O[C@H](O)[C@@H](O)C[C@@H]1O	148.15710	KYPWIZMAJMNPMJ-VANKVMQKSA-N		chebi:30943		beilstein	6052308;	;drugbank	DB04028;	;pmid	84796;	;formula	C6H12O4
chebi:5996				Isochondrodendrine		C36H38N2O6	594.698	COc1cc2CCN(C)[C@@H]3Cc4ccc(Oc5c(O)c(OC)cc6CCN(C)[C@H](Cc7ccc(Oc(c1O)c23)cc7)c56)cc4	XIOGHHPVBVXQIV-VSGBNLITSA-N	InChI=1S/C36H38N2O6/c1-37-15-13-23-19-29(41-3)33(39)35-31(23)27(37)17-21-5-9-26(10-6-21)44-36-32-24(20-30(42-4)34(36)40)14-16-38(2)28(32)18-22-7-11-25(43-35)12-8-22/h5-12,19-20,27-28,39-40H,13-18H2,1-4H3/t27-,28-/m1/s1	Isochondrodendrine				cas	477-62-3;	;kegg	C09543;	;knapsack	C00001870;	;formula	C36H38N2O6
chebi:117833				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		HYZLHQOJAWWHRH-ZQIPMTRKSA-N	C31H47N3O6S	589.789	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C	InChI=1S/C31H47N3O6S/c1-22-11-14-27(15-12-22)41(37,38)33(7)20-30-23(2)19-34(24(3)21-35)31(36)28-18-26(32(5)6)13-16-29(28)40-25(4)10-8-9-17-39-30/h11-16,18,23-25,30,35H,8-10,17,19-21H2,1-7H3/t23-,24-,25+,30+/m0/s1		chebi:24995		lincs	LSM-29282;	;formula	C31H47N3O6S
chebi:79271				bhos#42		516.75070	BTMBBRJRFNNJHP-YVESUCRWSA-N	C29H56O7	C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O	(3R)-23-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxytricosanoic acid	3R-hydroxy-23-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tricosanoic acid	InChI=1S/C29H56O7/c1-24-26(31)23-27(32)29(36-24)35-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-25(30)22-28(33)34/h24-27,29-32H,2-23H2,1H3,(H,33,34)/t24-,25+,26+,27+,29+/m0/s1		chebi:61355	chebi:25384		smid	bhos%2342;	;pmid	22239548;	;formula	C29H56O7
chebi:122898				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	JXDOTDJWTJAHDX-ZDOYKXOFSA-N	InChI=1S/C30H31N3O8/c1-37-20-6-3-18(4-7-20)32-30(36)33-19-5-9-24-22(11-19)23-12-21(40-27(15-34)29(23)41-24)13-28(35)31-14-17-2-8-25-26(10-17)39-16-38-25/h2-11,21,23,27,29,34H,12-16H2,1H3,(H,31,35)(H2,32,33,36)/t21-,23+,27+,29-/m1/s1	C30H31N3O8	561.584				lincs	LSM-34341;	;formula	C30H31N3O8
chebi:28633		chebi:25669	chebi:7746		2-acyl-1-oleoyl-sn-glycero-3-phosphocholine		548.671	oleoylphosphatidylcholine	Oleoylphosphatidylcholine	CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	2-acyl-1-oleoyl-sn-glycero-3-phosphocholines	C27H51NO8PR		chebi:16110		kegg	C03631;	;formula	C27H51NO8PR
chebi:48280				(R)-(+)-pindolol		(R)-pindolol	(2R)-1-(1H-indol-4-yloxy)-3-(isopropylamino)propan-2-ol	248.32080	JZQKKSLKJUAGIC-LLVKDONJSA-N	(2R)-1-(1H-indol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol	C14H20N2O2	CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12	(+)-pindolol	(2R)-1-(1H-indol-4-yloxy)-3-((1-methylethyl)amino)-2-propanol	InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/t11-/m1/s1		chebi:8214		beilstein	5747767	5747765;	;cas	68374-35-6;	;formula	C14H20N2O2
chebi:106556				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		C24H33N3O5S	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C	475.603	CPSLRTTUHRJLDR-IUKKYPGJSA-N	InChI=1S/C24H33N3O5S/c1-16-6-9-20(10-7-16)33(29,30)26-19-8-11-21-22(12-19)32-15-18(3)25-13-17(2)23(31-5)14-27(4)24(21)28/h6-12,17-18,23,25-26H,13-15H2,1-5H3/t17-,18-,23+/m0/s1		chebi:24995		lincs	LSM-17914;	;formula	C24H33N3O5S
chebi:5638		chebi:65880		heliangin		DZTWAOVNNLDWNH-XYXZLXRDSA-N	C20H26O6	Heliangin	[H][C@@]12C[C@H](O)\\C(C)=C\\[C@@]3([H])OC(=O)C(=C)[C@]3([H])[C@@H](C[C@@]1(C)O2)OC(=O)C(\\C)=C\\C	(1aR,3S,4E,5aR,8aR,9R,10aR)-3-hydroxy-4,10a-dimethyl-8-methylidene-7-oxo-1a,2,3,5a,7,8,8a,9,10,10a-decahydrooxireno[5,6]cyclodeca[1,2-b]furan-9-yl (2E)-2-methylbut-2-enoate	362.41680	InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+,11-7+/t13-,14+,15+,16+,17-,20+/m0/s1		chebi:32955	chebi:51702	chebi:37667		kegg	C09474;	;hmdb	HMDB36692;	;formula	362.41680	C20H26O6;	;cas	13323-48-3;	;reaxys	7944517;	;knapsack	C00000235;	;pmid	15921421
chebi:96678				(2S)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C27H32FN3O4S/c1-19-15-31(20(2)18-32)36(33,34)27-11-10-22(23-8-4-5-9-24(23)28)13-25(27)35-26(19)17-30(3)16-21-7-6-12-29-14-21/h4-14,19-20,26,32H,15-18H2,1-3H3/t19-,20-,26-/m0/s1	JEPVQKOMBMDDOB-DYLHXGEVSA-N	C27H32FN3O4S	513.626	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@H]1CN(C)CC4=CN=CC=C4)[C@@H](C)CO				lincs	LSM-8057;	;formula	C27H32FN3O4S
chebi:91914				5-ethyl-3-methyl-5-phenylimidazolidine-2,4-dione		InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)	GMHKMTDVRCWUDX-UHFFFAOYSA-N	218.252	C12H14N2O2	CCC1(C(=O)N(C(=O)N1)C)C2=CC=CC=C2				lincs	LSM-1852;	;formula	C12H14N2O2
chebi:64227				ciglitazone		InChI=1S/C18H23NO3S/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8-14)11-15-16(20)19-17(21)23-15/h5-8,15H,2-4,9-12H2,1H3,(H,19,20,21)	333.44500	ciglitazona	(+-)-5-(p-((1-Methylcyclohexyl)methoxy)benzyl)-2,4-thiazolidinedione	ciglitazonum	C18H23NO3S	YZFWTZACSRHJQD-UHFFFAOYSA-N	5-{4-[(1-methylcyclohexyl)methoxy]benzyl}-1,3-thiazolidine-2,4-dione	CC1(CCCCC1)COc1ccc(CC2SC(=O)NC2=O)cc1	ciglitazone		chebi:35618		wikipedia	Ciglitazone;	;lincs	LSM-1911;	;kegg	D03493;	;formula	C18H23NO3S;	;cas	74772-77-3;	;pmid	20596077	21067863	22177955	21681689	21485077	22131991	21508362	22174792	22192353	21344384	22007221	22268140	22193206	21354099	21882481;	;reaxys	3623680
chebi:77890				1-O-palmitoyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine		1-hexadecanoyl-2-(5-oxopentanoyl)-sn-glycero-3-phosphocholine zwitterion	InChI=1S/C29H56NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(32)36-25-27(39-29(33)21-18-19-23-31)26-38-40(34,35)37-24-22-30(2,3)4/h23,27H,5-22,24-26H2,1-4H3/t27-/m1/s1	POVPC	PC(16:0/5:0(CHO))	RKIDALSACBQVTN-HHHXNRCGSA-N	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=O	(2R)-2-[(5-oxopentanoyl)oxy]-3-(palmitoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	(2R)-3-(hexadecanoyloxy)-2-[(5-oxopentanoyl)oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate	1-Palmitoyl-2-(5-oxovaleroyl)-sn-glycero-3-phosphorylcholine	593.73000	1-O-palmitoyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine	1-hexadecanoyl-2-(5-oxovaleroyl)-sn-glycero-3-phosphocholine	C29H56NO9P		chebi:17478	chebi:57643		lipid_maps_instance	LMGP20010005;	;reaxys	15471652;	;formula	C29H56NO9P;	;pmid	24079413	23936132	16386258	16904371	24890951	22958747
chebi:20680				6,7-dihydrobiopterin		239.23142	Quinoid-dihydrobiopterin	quinoid-dihydrobiopterin	C9H13N5O3	2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydropteridin-4(6H)-one	q-dihydrobiopterin	InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)	6,7-Dihydrobiopterin	ZHQJVZLJDXWFFX-UHFFFAOYSA-N	Dihydrobiopterin	CC(O)C(O)C1CNC2=NC(N)=NC(=O)C2=N1	6,7-dihydrobiopterin				kegg	C00268;	;formula	C9H13N5O3
chebi:124098				N-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		IFEBRFLUWXZZQL-YZIHRLCOSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO	InChI=1S/C28H44N4O5/c1-20-16-32(21(2)19-33)28(35)15-23-14-24(29-27(34)8-9-31-10-12-36-13-11-31)6-7-25(23)37-26(20)18-30(3)17-22-4-5-22/h6-7,14,20-22,26,33H,4-5,8-13,15-19H2,1-3H3,(H,29,34)/t20-,21+,26-/m1/s1	C28H44N4O5	516.674				lincs	LSM-35540;	;formula	C28H44N4O5
chebi:34507				9-anthroic acid		9-carboxyanthracene	222.23870	C15H10O2	9-Anthroic acid	Anthracene-9-carboxylic acid	InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)	A9C	anthracene-9-carboxylic acid	9-anthracenecarboxylic acid	OC(=O)c1c2ccccc2cc2ccccc12	anthracene-10-carboxylic acid	ANCA	XGWFJBFNAQHLEF-UHFFFAOYSA-N		chebi:38993		cas	723-62-6;	;kegg	C13699;	;gmelin	876899;	;formula	C15H10O2;	;beilstein	1875336;	;reaxys	1875336;	;pmid	24522228	23000075
chebi:67800				3-O-[alpha-L-arabinopyranosyl(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl echinocystic acid		808.00690	C43H69NO13	InChI=1S/C43H69NO13/c1-21(45)44-30-33(50)32(49)25(20-55-36-34(51)31(48)24(46)19-54-36)56-35(30)57-29-12-13-40(6)26(39(29,4)5)11-14-41(7)27(40)10-9-22-23-17-38(2,3)15-16-43(23,37(52)53)28(47)18-42(22,41)8/h9,23-36,46-51H,10-20H2,1-8H3,(H,44,45)(H,52,53)/t23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,33+,34+,35-,36-,40-,41+,42+,43+/m0/s1	[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(O)=O)C2(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O	LRMCXUYYLPHGOS-CJXDOCFZSA-N				pmid	21314099;	;formula	C43H69NO13
chebi:60923				R. ruber mycolic acid		C46H92O3	mycolic acid (C46)	693.22090	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(O)=O	R. ruber mycolic acid (C46)	InChI=1S/C46H92O3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45(47)44(46(48)49)42-40-38-36-34-32-16-14-12-10-8-6-4-2/h44-45,47H,3-43H2,1-2H3,(H,48,49)	3-hydroxy-2-tetradecyldotriacontanoic acid	DKXQWQBYCTXRSN-UHFFFAOYSA-N		chebi:59845	chebi:25438		pmid	20519644;	;formula	C46H92O3
chebi:107418				5-[2-furanyl-[4-(phenylmethyl)-1-piperidinyl]methyl]-6-thiazolo[3,2-b][1,2,4]triazolol		C1CN(CCC1CC2=CC=CC=C2)C(C3=CC=CO3)C4=C(N5C(=NC=N5)S4)O	InChI=1S/C21H22N4O2S/c26-20-19(28-21-22-14-23-25(20)21)18(17-7-4-12-27-17)24-10-8-16(9-11-24)13-15-5-2-1-3-6-15/h1-7,12,14,16,18,26H,8-11,13H2	YMELEISHTHTXSF-UHFFFAOYSA-N	394.492	C21H22N4O2S				lincs	LSM-18772;	;formula	C21H22N4O2S
chebi:91733				(2S,3R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]-9-purinyl]-N-methyl-2-oxolanecarboxamide		InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13?,14+,18-/m1/s1	CNC(=O)[C@@H]1[C@@H](C([C@@H](O1)N2C=NC3=C2N=CN=C3NCC4=CC(=CC=C4)I)O)O	C18H19IN6O4	510.286	HUJXGQILHAUCCV-FEWYLQRLSA-N		chebi:26394		lincs	LSM-1595;	;formula	C18H19IN6O4
chebi:114910				4-[[oxo(2-oxolanyl)methyl]amino]benzoic acid butyl ester		CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C2CCCO2	C16H21NO4	WEDABFJUBIFUAY-UHFFFAOYSA-N	InChI=1S/C16H21NO4/c1-2-3-10-21-16(19)12-6-8-13(9-7-12)17-15(18)14-5-4-11-20-14/h6-9,14H,2-5,10-11H2,1H3,(H,17,18)	291.343		chebi:48470		lincs	LSM-26373;	;formula	C16H21NO4
chebi:125834				(6R,7S,8R)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		KVDPTJOHHVUPNF-WFXMLNOXSA-N	C21H24N2O4	InChI=1S/C21H24N2O4/c1-27-13-20(26)22-10-17-21(18(12-24)23(17)19(25)11-22)16-8-6-15(7-9-16)5-4-14-2-3-14/h6-9,14,17-18,21,24H,2-3,10-13H2,1H3/t17-,18-,21-/m0/s1	COCC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4	368.427				lincs	LSM-37401;	;formula	C21H24N2O4
chebi:112854				4-(2-chlorophenoxy)-5-methoxy-2-(2-pyridinyl)pyrimidine		COC1=CN=C(N=C1OC2=CC=CC=C2Cl)C3=CC=CC=N3	InChI=1S/C16H12ClN3O2/c1-21-14-10-19-15(12-7-4-5-9-18-12)20-16(14)22-13-8-3-2-6-11(13)17/h2-10H,1H3	313.739	C16H12ClN3O2	QFEGXSKDDPDKHS-UHFFFAOYSA-N				lincs	LSM-24264;	;formula	C16H12ClN3O2
chebi:129049				(6R,7S,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		LTPPVAHCAPZBBO-VBOOUTDYSA-N	C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5	C28H31N3O3	InChI=1S/C28H31N3O3/c32-19-25-28(23-12-10-21(11-13-23)9-8-20-5-2-1-3-6-20)24-17-30(18-27(34)31(24)25)26(33)15-22-7-4-14-29-16-22/h4,7,10-14,16,20,24-25,28,32H,1-3,5-6,15,17-19H2/t24-,25-,28-/m0/s1	457.565				lincs	LSM-40601;	;formula	C28H31N3O3
chebi:100633				1-(2-fluorophenyl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea		C20H27FN4O4	ZHYLMLAAZLDJNG-ZTFGCOKTSA-N	InChI=1S/C20H27FN4O4/c1-24-8-10-25(11-9-24)19(27)12-14-6-7-17(18(13-26)29-14)23-20(28)22-16-5-3-2-4-15(16)21/h2-7,14,17-18,26H,8-13H2,1H3,(H2,22,23,28)/t14-,17-,18-/m1/s1	CN1CCN(CC1)C(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3F	406.452				lincs	LSM-12007;	;formula	C20H27FN4O4
chebi:84999				alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/23:0)		InChI=1S/C59H111NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-47(65)60-42(43(64)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)41-73-57-53(71)50(68)55(45(39-62)75-57)78-59-54(72)51(69)56(46(40-63)76-59)77-58-52(70)49(67)48(66)44(38-61)74-58/h34,36,42-46,48-59,61-64,66-72H,3-33,35,37-41H2,1-2H3,(H,60,65)/b36-34+/t42-,43+,44+,45+,46+,48-,49-,50+,51+,52+,53+,54+,55+,56-,57+,58+,59-/m0/s1	KNXYBODBPUDJGN-SXTNRVBASA-N	CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	1122.50850	Gb3(d18:1/23:0)	C59H111NO18	N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]tricosanamide		chebi:36508		formula	C59H111NO18
chebi:113609				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		InChI=1S/C30H37N3O5S/c1-21-17-33(22(2)20-34)30(35)26-11-8-12-27(31-39(4,36)37)29(26)38-28(21)19-32(3)18-23-13-15-25(16-14-23)24-9-6-5-7-10-24/h5-16,21-22,28,31,34H,17-20H2,1-4H3/t21-,22-,28-/m0/s1	551.699	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	YVBCCXLDGZBBDC-VPYPWEPUSA-N	C30H37N3O5S				lincs	LSM-25041;	;formula	C30H37N3O5S
chebi:90362				2-methylhexenoyl-CoA		MIAFVRYGHZDNEJ-TYHXJLICSA-N	877.690	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(=CCCC)C)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	C28H46N7O17P3S	2-methylhexenoyl-coenzyme A	InChI=1S/C28H46N7O17P3S/c1-5-6-7-16(2)27(40)56-11-10-30-18(36)8-9-31-25(39)22(38)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-4H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylhexenoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}		chebi:19573	chebi:61907	chebi:25271		pmid	7698750;	;formula	C28H46N7O17P3S
chebi:127289				(6R,7R,8S)-7-[4-(1-cyclohexenyl)phenyl]-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C26H27FN2O3	C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC(=CC=C5)F	InChI=1S/C26H27FN2O3/c27-21-8-4-7-20(13-21)26(32)28-14-22-25(23(16-30)29(22)24(31)15-28)19-11-9-18(10-12-19)17-5-2-1-3-6-17/h4-5,7-13,22-23,25,30H,1-3,6,14-16H2/t22-,23+,25+/m0/s1	AWOAWKSUOZEGPG-JBRSBNLGSA-N	434.504				lincs	LSM-38849;	;formula	C26H27FN2O3
chebi:123897				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C29H43N3O7S	MPJVZFHLUPPQBG-STFWXSJUSA-N	InChI=1S/C29H43N3O7S/c1-20-18-32(21(2)19-33)29(34)26-16-23(31-40(35,36)25-12-10-24(37-5)11-13-25)9-14-27(26)39-22(3)8-6-7-15-38-28(20)17-30-4/h9-14,16,20-22,28,30-31,33H,6-8,15,17-19H2,1-5H3/t20-,21-,22-,28-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC	577.735		chebi:24995		lincs	LSM-35339;	;formula	C29H43N3O7S
chebi:96733				1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea		InChI=1S/C28H43N7O4/c1-21-16-35(22(2)19-36)27(37)8-7-15-34-17-24(30-31-34)20-39-26(21)18-32(3)28(38)29-23-9-11-25(12-10-23)33-13-5-4-6-14-33/h9-12,17,21-22,26,36H,4-8,13-16,18-20H2,1-3H3,(H,29,38)/t21-,22-,26-/m1/s1	C28H43N7O4	541.687	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)N=N2)[C@H](C)CO	HFDOIJULVRDPRU-XLGIIRLISA-N		chebi:24995		lincs	LSM-8112;	;formula	C28H43N7O4
chebi:82971				monacolin J acid		FJQFRDAWQRBFCG-IRUSZSJRSA-N	InChI=1S/C19H30O5/c1-11-7-13-4-3-12(2)16(19(13)17(22)8-11)6-5-14(20)9-15(21)10-18(23)24/h3-4,7,11-12,14-17,19-22H,5-6,8-10H2,1-2H3,(H,23,24)/t11-,12-,14+,15+,16-,17-,19-/m0/s1	338.43850	(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid	C19H30O5	C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H](C)C=CC2=C1		chebi:35868		reaxys	9437849;	;formula	C19H30O5;	;pmid	21495633	3839227	19875080	17625941
chebi:61543				undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine		1717.04690	PNWZQTONLRRPST-KLDRQJOASA-N	C87H143N7O23P2	InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-53-/t67-,68+,69-,70-,72-,73+,74-,75-,77-,78-,79-,87-/m1/s1	N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine-diphospho-ditrans,polycis-undecaprenol	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C(O)=O)C(O)=O		chebi:27194		formula	C87H143N7O23P2
chebi:28224		chebi:25911	chebi:8010		Peptidyl-L-arginine		Peptide L-arginine	L-Arginyl-protein	199.211	NC(=N)NCCC[C@H](NC([*])=O)C(=O)N[*]	Protein L-arginine	C7H13N5O2R2	[protein]-L-arginine	Peptidyl-L-arginine	peptidyl-L-arginine				kegg	C00613;	;formula	C7H13N5O2R2
chebi:125576				7-[(2,6-dimethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methylhydrazo]-N-hydroxy-7-oxoheptanamide		XQTGTCMGTUTNHX-UHFFFAOYSA-N	C16H23N3O6	COC1=CC(=O)C=C(C1=CNNC(=O)CCCCCC(=O)NO)OC	InChI=1S/C16H23N3O6/c1-24-13-8-11(20)9-14(25-2)12(13)10-17-18-15(21)6-4-3-5-7-16(22)19-23/h8-10,17,23H,3-7H2,1-2H3,(H,18,21)(H,19,22)	353.371				lincs	LSM-37111;	;formula	C16H23N3O6
chebi:55401				(R)-camphorsulfonic acid		[(1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid	(-)-camphorsulfonic acid	InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,10-/m0/s1	232.29700	C10H16O4S	MIOPJNTWMNEORI-XVKPBYJWSA-N	(-)-10-CSA	CC1(C)[C@H]2CC[C@]1(CS(O)(=O)=O)C(=O)C2		chebi:55379		beilstein	2809676;	;cas	35963-20-3;	;reaxys	2809676;	;formula	C10H16O4S
chebi:98736				2-[(3R,6aR,8S,10aR)-1-[1,3-benzodioxol-5-yl(oxo)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclopentylacetamide		InChI=1S/C24H32N2O7/c27-17-11-26(24(29)15-5-8-20-21(9-15)32-14-31-20)19-7-6-18(33-22(19)13-30-12-17)10-23(28)25-16-3-1-2-4-16/h5,8-9,16-19,22,27H,1-4,6-7,10-14H2,(H,25,28)/t17-,18+,19-,22+/m1/s1	C24H32N2O7	JZHWTQAESVMWQB-MOXWOTFGSA-N	C1CCC(C1)NC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)C4=CC5=C(C=C4)OCO5)O	460.521				lincs	LSM-10115;	;formula	C24H32N2O7
chebi:130372				N-[(3S,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide		InChI=1S/C33H43Cl2N3O6S2/c1-22-18-38(23(2)21-39)33(40)27-17-26(36-46(41,42)32-9-7-15-45-32)11-13-30(27)44-24(3)8-5-6-14-43-31(22)20-37(4)19-25-10-12-28(34)29(35)16-25/h7,9-13,15-17,22-24,31,36,39H,5-6,8,14,18-21H2,1-4H3/t22-,23-,24+,31+/m1/s1	VIOGDUQZNOFWDO-JYWVQFHMSA-N	C33H43Cl2N3O6S2	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl	712.750		chebi:24995		lincs	LSM-41921;	;formula	C33H43Cl2N3O6S2
chebi:28231		chebi:6204	chebi:21258		L-Citrulline ester		L-Citrulline ester	N[C@@H](CCCNC(N)=O)C(=O)O[*]	L-citrulline ester	C6H12N3O3R	174.178		chebi:46874		kegg	C02699;	;formula	C6H12N3O3R
chebi:30389				trifluoronickelate(1-)		F[Ni-](F)F	115.68861	trifluoridonickelate(II)	F3Ni	SQRFIGJRPMXVGC-UHFFFAOYSA-K	InChI=1S/3FH.Ni/h3*1H;/q;;;+2/p-3	trifluoronickelate(1-)	trifluoridonickelate(1-)	[NiF3](-)				gmelin	323201;	;molbase	636;	;formula	F3Ni
chebi:123831				4-[[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid		JGZXBABAHUXSMS-ZUHGBKBGSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O	InChI=1S/C32H47N3O6/c1-22-18-35(23(2)21-36)31(37)28-17-27(33(4)5)14-15-29(28)41-24(3)9-7-8-16-40-30(22)20-34(6)19-25-10-12-26(13-11-25)32(38)39/h10-15,17,22-24,30,36H,7-9,16,18-21H2,1-6H3,(H,38,39)/t22-,23-,24-,30+/m0/s1	569.733	C32H47N3O6		chebi:24995		lincs	LSM-35273;	;formula	C32H47N3O6
chebi:25286				methylbutanoyl-CoA				chebi:22954	chebi:25271		
chebi:97603				N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-cyanobenzamide		545.631	C30H35N5O5	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC(=C4)C#N)CC(=O)NCCN5CCCC5	InChI=1S/C30H35N5O5/c1-34-25-9-8-23(17-28(36)32-11-14-35-12-2-3-13-35)40-27(25)19-39-26-10-7-22(16-24(26)30(34)38)33-29(37)21-6-4-5-20(15-21)18-31/h4-7,10,15-16,23,25,27H,2-3,8-9,11-14,17,19H2,1H3,(H,32,36)(H,33,37)/t23-,25+,27-/m1/s1	BJZSGQQIPOLCTA-NRRYGQPISA-N		chebi:22702		lincs	LSM-8982;	;formula	C30H35N5O5
chebi:103857				1-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium		353.866	C21H22ClN2O	InChI=1S/C21H22ClN2O/c1-25-19-12-6-16(7-13-19)20-15-24(18-10-8-17(22)9-11-18)21-5-3-2-4-14-23(20)21/h6-13,15H,2-5,14H2,1H3/q+1	COC1=CC=C(C=C1)C2=CN(C3=[N+]2CCCCC3)C4=CC=C(C=C4)Cl	VQHSVULGRFPZKL-UHFFFAOYSA-N				lincs	LSM-15208;	;formula	C21H22ClN2O
chebi:30433				indium(1+)		114.81800	In	[In+]	indium(1+)	indium(1+) ion	PIPQOOWEMLRYEJ-UHFFFAOYSA-N	indium(I) cation	InChI=1S/In/q+1	In(+)		chebi:37115		gmelin	39357;	;formula	In
chebi:15565		chebi:9626	chebi:18512	chebi:10829		(1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol		FTZZKLFGNQOODA-NKWVEPMBSA-N	Toluene-cis-dihydrodiol	C7H10O2	(1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol	InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3/t6-,7+/m0/s1	CC1=CC=C[C@H](O)[C@@H]1O	(1S,2R)-3-Methylcyclohexa-3,5-diene-1,2-diol	126.15310	Toluene-cis-1,2-dihydrodiol				cas	41977-20-2;	;um-bbd_compid	c0283;	;kegg	C04592;	;formula	C7H10O2
chebi:36897				monoatomic iodine		I	atomic iodine				formula	I
chebi:93631				2-(2-methoxyphenyl)-N-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide		C24H21N3O4	FCERKWLJIGNRPV-UHFFFAOYSA-N	COC1=CC=CC(=C1)C2=NC(=NO2)C3=CC=C(C=C3)NC(=O)CC4=CC=CC=C4OC	415.442	InChI=1S/C24H21N3O4/c1-29-20-8-5-7-18(14-20)24-26-23(27-31-24)16-10-12-19(13-11-16)25-22(28)15-17-6-3-4-9-21(17)30-2/h3-14H,15H2,1-2H3,(H,25,28)				lincs	LSM-4096;	;formula	C24H21N3O4
chebi:76481				(3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoyl-CoA(4-)		(3R)-hydroxy-(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA	(R)-3-OH-C38:5(omega-3)-CoA(4-)	D-3-hydroxy-(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA(4-)	RRPYBLLFANVYFK-JPSCZFTLSA-J	(R)-3-hydroxy-(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA(4-)	C59H96N7O18P3S	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriaconta-23,26,29,32,35-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(R)-3-hydroxy-(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-coenzyme A(4-)	InChI=1S/C59H100N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,45-48,52-54,58,67,70-71H,4,7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t47-,48-,52-,53-,54+,58-/m1/s1	1316.41600		chebi:84948	chebi:57319	chebi:65102		formula	C59H96N7O18P3S
chebi:35077				cis-1,2-Diphenylcyclobutane		InChI=1S/C16H16/c1-3-7-13(8-4-1)15-11-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16+	C1C[C@H]([C@H]1c1ccccc1)c1ccccc1	C16H16	cis-1,2-Diphenylcyclobutane	208.299	AERGGMDNGDDGPI-IYBDPMFKSA-N				kegg	C14467;	;formula	C16H16
chebi:114004				N-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide		InChI=1S/C22H29BrN2O6S2/c1-15-5-8-19(9-6-15)32(27,28)24(4)13-21-16(2)12-25(17(3)14-26)33(29,30)22-10-7-18(23)11-20(22)31-21/h5-11,16-17,21,26H,12-14H2,1-4H3/t16-,17+,21-/m0/s1	MKFDRGBJPDLEFY-FVJLSDCUSA-N	C22H29BrN2O6S2	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO	561.512		chebi:35358		lincs	LSM-25436;	;formula	C22H29BrN2O6S2
chebi:16037		chebi:19727	chebi:44443	chebi:11632	chebi:1226		2-nitropropane		2-Nitropropane	FGLBSLMDCBOPQK-UHFFFAOYSA-N	C3H7NO2	CC(C)[N+]([O-])=O	InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3	2-nitropropane	89.09322				cas	79-46-9;	;um-bbd_compid	c0555;	;kegg	C02116;	;formula	C3H7NO2
chebi:132890				benazolin(1-)		InChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13)/p-1	HYJSGOXICXYZGS-UHFFFAOYSA-M	C1=CC(=C2C(=C1)SC(N2CC(=O)[O-])=O)Cl	C9H5ClNO3S	242.660		chebi:35757		formula	C9H5ClNO3S
chebi:59738				1,1'-bi(cyclohexyl)-1-carboxylic acid		InChI=1S/C13H22O2/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h11H,1-10H2,(H,14,15)	OC(=O)C1(CCCCC1)C1CCCCC1	210.31260	(1,1'-bicyclohexyl)-1-carboxylic acid	1,1'-bi(cyclohexyl)-1-carboxylic acid	C13H22O2	SJSRFXJWBKOROD-UHFFFAOYSA-N		chebi:25384		beilstein	2098213;	;cas	60263-54-9;	;formula	C13H22O2
chebi:60006				laricitrin(1-)		laricitrin	COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]	C16H11O8	laricitrin anion	CFYMYCCYMJIYAB-UHFFFAOYSA-M	331.25370	2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-olate	InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3/p-1	laricitrin 3-olate		chebi:58588		metacyc	CPD-8605;	;formula	C16H11O8
chebi:69295				3-(3,4-dimethoxyphenyl)-4-[(E)-3,4-dimethoxystyryl]cyclohex-1-ene		COc1ccc(\\C=C\\C2CCC=CC2c2ccc(OC)c(OC)c2)cc1OC	(+-)-3-(3,4-dimethoxyphenyl)-4-[(E)-3,4-dimethoxystyryl]cyclohex-1-ene	C24H28O4	PHLVYOUORNHOLU-PKNBQFBNSA-N	380.47670	InChI=1S/C24H28O4/c1-25-21-13-10-17(15-23(21)27-3)9-11-18-7-5-6-8-20(18)19-12-14-22(26-2)24(16-19)28-4/h6,8-16,18,20H,5,7H2,1-4H3/b11-9+		chebi:51683		pmid	21770432;	;formula	C24H28O4
chebi:97277				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(pyridine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		InChI=1S/C19H27N3O5/c1-2-20-18(24)9-14-6-7-16-17(27-14)12-26-11-13(23)10-22(16)19(25)15-5-3-4-8-21-15/h3-5,8,13-14,16-17,23H,2,6-7,9-12H2,1H3,(H,20,24)/t13-,14+,16+,17-/m1/s1	377.436	C19H27N3O5	XTMFCURZJJHNFP-YQFWSFKMSA-N	CCNC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2C(=O)C3=CC=CC=N3)O		chebi:26420	chebi:33859		lincs	LSM-8656;	;formula	C19H27N3O5
chebi:29744		chebi:20237	chebi:11905	chebi:25066		lithocholate		[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC([O-])=O)[C@@]1(C)CC[C@@H](O)C2	SMEROWZSTRWXGI-HVATVPOCSA-M	InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1	C24H39O3	3alpha-hydroxy-5beta-cholan-24-oate	lithocholate	375.56466		chebi:36235	chebi:131878		reaxys	8241304;	;formula	C24H39O3
chebi:73386				Ala-Val-Asp-Ser		L-alanyl-L-valyl-L-alpha-aspartyl-L-serine	C15H26N4O8	InChI=1S/C15H26N4O8/c1-6(2)11(19-12(23)7(3)16)14(25)17-8(4-10(21)22)13(24)18-9(5-20)15(26)27/h6-9,11,20H,4-5,16H2,1-3H3,(H,17,25)(H,18,24)(H,19,23)(H,21,22)(H,26,27)/t7-,8-,9-,11-/m0/s1	CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(O)=O	L-Ala-L-Val-L-Asp-L-Ser	A-V-D-S	AVDS	DDPKBJZLAXLQGZ-KBIXCLLPSA-N	390.38890		chebi:48030		formula	C15H26N4O8
chebi:70423				cyclonataminol		[H][C@@]1([C@H](O)C[C@@]2(C)[C@]3([H])C=C[C@@]4([H])C(C)(C)[C@H]([C@H](O)C[C@@]44C[C@@]34CC[C@]12C)N(C)C)[C@H](C)N(C)C	C28H48N2O2	444.69290	InChI=1S/C28H48N2O2/c1-17(29(6)7)22-18(31)14-26(5)21-11-10-20-24(2,3)23(30(8)9)19(32)15-28(20)16-27(21,28)13-12-25(22,26)4/h10-11,17-23,31-32H,12-16H2,1-9H3/t17-,18+,19+,20-,21-,22-,23-,25+,26-,27-,28+/m0/s1	KQPMIGNYSJUHRD-VQKBPVDWSA-N				pmid	20954721;	;formula	C28H48N2O2
chebi:47788		chebi:20182	chebi:1653	chebi:71186	chebi:13607		3-oxo steroid		a 3-oxosteroid	3-oxosteroids	3-Oxosteroid	3-oxo steroids		chebi:35789		kegg	C01876;	;formula	
chebi:31816				Meluadrine tartrate		Meluadrine tartrate	HSR 81	C12H18ClNO2.C4H6O6				cas	134865-37-5;	;kegg	D01850;	;formula	C12H18ClNO2.C4H6O6
chebi:114032				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		535.632	C30H37N3O6	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC(=CC=C3)OC)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	QMNGWUQFDFUPIZ-ISCCLHIJSA-N	InChI=1S/C30H37N3O6/c1-20-17-33(21(2)19-34)30(36)26-15-23(9-8-22-6-5-7-25(14-22)37-4)16-31-28(26)39-27(20)18-32(3)29(35)24-10-12-38-13-11-24/h5-7,14-16,20-21,24,27,34H,10-13,17-19H2,1-4H3/t20-,21+,27-/m0/s1		chebi:51683		lincs	LSM-25464;	;formula	C30H37N3O6
chebi:82053				Chloraniformethan		336.43000	REEFSLKDEDEWAO-UHFFFAOYSA-N	C9H7Cl5N2O	InChI=1S/C9H7Cl5N2O/c10-6-2-1-5(3-7(6)11)16-8(15-4-17)9(12,13)14/h1-4,8,16H,(H,15,17)	Clc1ccc(NC(NC=O)C(Cl)(Cl)Cl)cc1Cl		chebi:23697		cas	20856-57-9;	;kegg	C18908;	;formula	C9H7Cl5N2O
chebi:61168				desferrimycobactin T		CCCCCCCCCCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@@H]1COC(=N1)c1ccccc1O)C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(O)C1=O	desferri-mycobactin T	InChI=1S/C46H75N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-42(54)50(58)31-24-23-28-38(48-43(55)39-34-60-44(49-39)36-26-20-21-29-40(36)52)46(57)61-35(2)33-41(53)47-37-27-22-25-32-51(59)45(37)56/h20-21,26,29,35,37-39,52,58-59H,3-19,22-25,27-28,30-34H2,1-2H3,(H,47,53)(H,48,55)/t35-,37+,38+,39+/m1/s1	C46H75N5O10	(2R)-4-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino}-4-oxobutan-2-yl N(6)-hydroxy-N(2)-{[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}-N(6)-icosanoyl-L-lysinate	858.11520	FLJNVPAGIYBTDU-XWINOZFQSA-N		chebi:33308	chebi:24995	chebi:23445		formula	C46H75N5O10
chebi:81544				3-(1-hydroxyethyl)bacteriochlorophyllide a		{3-[(3S,4S,13R,14R,21R)-14-ethyl-9-(1-hydroxyethyl)-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-13,14-dihydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium	InChI=1S/C35H40N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-15,18-20,31,40H,8-10H2,1-7H3,(H3,36,37,38,39,41,42,43);/q;+2/p-2/t14-,15+,18?,19-,20+,31-;/m1./s1	3-Hydroxyethylbacteriochlorophyllide a	635.006	C35H38MgN4O6	C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(O)C	NYDYYMZNENQZAP-GVJBDKAVSA-L	3-desacetyl-3-(1-hydroxyethyl)bacteriochlorophyllide a		chebi:36244	chebi:25248		kegg	C18153;	;pmid	26088139;	;formula	C35H38MgN4O6;	;metacyc	CPD-9065
chebi:74531				Leu-Glu		LE	C11H20N2O5	CC(C)C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O	L-leucyl-L-glutamic acid	NFNVDJGXRFEYTK-YUMQZZPRSA-N	Leucyl-Glutamate	L-Leu-L-Glu	leucylglutamic acid	InChI=1S/C11H20N2O5/c1-6(2)5-7(12)10(16)13-8(11(17)18)3-4-9(14)15/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/t7-,8-/m0/s1	260.28690		chebi:46761		hmdb	HMDB28928;	;reaxys	1729058;	;formula	C11H20N2O5
chebi:118202				N-[(2S,3R,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(1-piperidinyl)propanamide		LTXSPIFYGNBEMC-DUXKGJEZSA-N	486.433	InChI=1S/C23H33Cl2N3O4/c24-18-6-4-16(12-19(18)25)14-26-23(31)13-17-5-7-20(21(15-29)32-17)27-22(30)8-11-28-9-2-1-3-10-28/h4,6,12,17,20-21,29H,1-3,5,7-11,13-15H2,(H,26,31)(H,27,30)/t17-,20-,21-/m1/s1	C1CCN(CC1)CCC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	C23H33Cl2N3O4				lincs	LSM-29651;	;formula	C23H33Cl2N3O4
chebi:102149				2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[(3-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide		COC1=CC=CC(=C1)NC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	C28H29N3O5	487.548	InChI=1S/C28H29N3O5/c1-35-23-9-5-8-22(16-23)30-28(34)31-25-15-14-24(36-26(25)18-32)17-27(33)29-21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-16,24-26,32H,17-18H2,1H3,(H,29,33)(H2,30,31,34)/t24-,25+,26-/m0/s1	HIZAXMBYTZOIAT-NXCFDTQHSA-N				lincs	LSM-13508;	;formula	C28H29N3O5
chebi:8083				Phenyl beta-D-glucopyranoside		NEZJDVYDSZTRFS-RMPHRYRLSA-N	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxy-oxane-3,4,5-triol	Phenylglucoside	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol	(2R,3S,4S,5R,6S)-2-methylol-6-phenoxy-tetrahydropyran-3,4,5-triol	Phenyl beta-D-glucopyranoside	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxy-tetrahydropyran-3,4,5-triol	InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1	C12H16O6	256.252	OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O				cas	1464-44-4;	;kegg	C11611;	;formula	C12H16O6
chebi:64439				arugosin A (hydroxy-aldehyde form)		424.48620	arugosin A (ring-opened form)	CC(C)=CCOc1c(C)cc(O)c(C(=O)c2c(O)ccc(CC=C(C)C)c2O)c1C=O	2-[2,6-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-3-hydroxy-5-methyl-6-[(3-methylbut-2-en-1-yl)oxy]benzaldehyde	InChI=1S/C25H28O6/c1-14(2)6-7-17-8-9-19(27)22(23(17)29)24(30)21-18(13-26)25(16(5)12-20(21)28)31-11-10-15(3)4/h6,8-10,12-13,27-29H,7,11H2,1-5H3	QWHCHTQFNUBXEK-UHFFFAOYSA-N	C25H28O6		chebi:22726	chebi:17478		formula	C25H28O6
chebi:7955				penbutolol sulfate		Penbutolol sulfate	2C18H29NO2.H2O4S	Levatol (TN)				cas	38363-32-5;	;kegg	D00602;	;formula	2C18H29NO2.H2O4S
chebi:6849				Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-para-toluate		C16H20N2O3	FFCCBBNQPIMUJI-UHFFFAOYSA-N	COC(=O)c1ccc(C)cc1C1=NC(C)(C(C)C)C(=O)N1	InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5/h6-9H,1-5H3,(H,17,18,20)	288.342	Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate		chebi:36054		kegg	C11494;	;formula	C16H20N2O3
chebi:102797				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		589.991	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC=C(C=C5)Cl	C29H27ClF3N3O5	QUFPSNAFNYGAMM-UFUIAINPSA-N	InChI=1S/C29H27ClF3N3O5/c30-18-5-1-16(2-6-18)14-34-26(38)13-21-12-23-22-11-20(9-10-24(22)41-27(23)25(15-37)40-21)36-28(39)35-19-7-3-17(4-8-19)29(31,32)33/h1-11,21,23,25,27,37H,12-15H2,(H,34,38)(H2,35,36,39)/t21-,23-,25-,27+/m1/s1				lincs	LSM-14143;	;formula	C29H27ClF3N3O5
chebi:105732				4-(2,4-dimethoxyphenyl)-3-methyl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one		C14H15N3O3	CC1=C2C(NC(=O)C2=NN1)C3=C(C=C(C=C3)OC)OC	JAZCXHKZMXDIES-UHFFFAOYSA-N	InChI=1S/C14H15N3O3/c1-7-11-12(15-14(18)13(11)17-16-7)9-5-4-8(19-2)6-10(9)20-3/h4-6,12H,1-3H3,(H,15,18)(H,16,17)	273.288		chebi:51681		lincs	LSM-17094;	;formula	C14H15N3O3
chebi:123510				N-ethyl-2-[(2S,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		UOWXRGDLFUDMAF-AEGPPILISA-N	CCNC(=O)C[C@@H]1C=C[C@@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=C(C=C2)F	C16H21FN2O5S	372.413	InChI=1S/C16H21FN2O5S/c1-2-18-16(21)9-12-5-8-14(15(10-20)24-12)19-25(22,23)13-6-3-11(17)4-7-13/h3-8,12,14-15,19-20H,2,9-10H2,1H3,(H,18,21)/t12-,14-,15+/m0/s1		chebi:35358		lincs	LSM-34952;	;formula	C16H21FN2O5S
chebi:3575				Chamissonin diacetate		CC(=O)O[C@@H]1\\C=C(C)\\[C@@H](C\\C=C(C)\\C[C@@H]2OC(=O)C(=C)[C@@H]12)OC(C)=O	InChI=1S/C19H24O6/c1-10-6-7-15(23-13(4)20)11(2)9-17(24-14(5)21)18-12(3)19(22)25-16(18)8-10/h6,9,15-18H,3,7-8H2,1-2,4-5H3/b10-6+,11-9+/t15-,16+,17-,18-/m1/s1	348.391	Chamissonin diacetate	DEBBYPCBXVYUCZ-WZLFHOKTSA-N	C19H24O6		chebi:73011		cas	24112-95-6;	;kegg	C09356;	;knapsack	C00003229;	;formula	C19H24O6
chebi:65644				clionastatin A		OFMUBMLCGMAWGO-GJQMJKEGSA-N	InChI=1S/C19H17Cl3O2/c1-18-6-4-11-15(16(18)13(23)5-7-18)14(24)8-10-2-3-12(21)17(22)19(10,11)9-20/h2-3,5,7-8,12,16-17H,4,6,9H2,1H3/t12-,16-,17+,18+,19-/m0/s1	[H][C@@]12C(=O)C=C[C@@]1(C)CCC1=C2C(=O)C=C2C=C[C@H](Cl)[C@@H](Cl)[C@]12CCl	383.69600	(1beta,2alpha)-1,2,19-trichloroandrosta-3,5,8,16-tetraene-7,15-dione	C19H17Cl3O2		chebi:61834	chebi:47789		chemspider	10480079;	;pmid	15128254;	;formula	C19H17Cl3O2;	;reaxys	9803084
chebi:23703				dideoxyhexose		dideoxyhexose	dideoxyhexoses		chebi:23628		formula	
chebi:125720				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C35H46N4O5	602.765	InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27+,33-/m0/s1	OANCONKVZGQSHB-IULAASEQSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4		chebi:24995		lincs	LSM-37289;	;formula	C35H46N4O5
chebi:125651				2-(2-chloro-10-phenothiazinyl)-N,N-dimethylethanamine		304.839	InChI=1S/C16H17ClN2S/c1-18(2)9-10-19-13-5-3-4-6-15(13)20-16-8-7-12(17)11-14(16)19/h3-8,11H,9-10H2,1-2H3	ILROKGAXBGPFAI-UHFFFAOYSA-N	CN(C)CCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	C16H17ClN2S				lincs	LSM-37212;	;formula	C16H17ClN2S
chebi:24581				hexenone		hexenones		chebi:17087		
chebi:114334				N'-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-4-pyridinecarbohydrazide		VFEFQDIIVNRUPH-UHFFFAOYSA-N	CN1C(=O)C(=CNNC(=O)C2=CC=NC=C2)C(=O)N(C1=S)C	319.341	C13H13N5O3S	InChI=1S/C13H13N5O3S/c1-17-11(20)9(12(21)18(2)13(17)22)7-15-16-10(19)8-3-5-14-6-4-8/h3-7,15H,1-2H3,(H,16,19)				lincs	LSM-25794;	;formula	C13H13N5O3S
chebi:113378				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-phenoxybenzenesulfonamide		QEXGJGRYUGYWJV-OREGWCPLSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)[C@H](C)CO	C28H37N5O6S	571.690	InChI=1S/C28H37N5O6S/c1-21-17-32(22(2)19-34)28(35)10-7-15-33-23(16-29-30-33)20-38-27(21)18-31(3)40(36,37)26-13-11-25(12-14-26)39-24-8-5-4-6-9-24/h4-6,8-9,11-14,16,21-22,27,34H,7,10,15,17-20H2,1-3H3/t21-,22+,27+/m0/s1		chebi:35618		lincs	LSM-24788;	;formula	C28H37N5O6S
chebi:85225				N-acyl-sn-glycero-3-phosphoethanolamine(1-)		glycero-3-phospho-N-acylethanolamine	GP-NAE	OC[C@@H](O)COP([O-])(=O)OCCNC([*])=O	N-acyl-sn-glycero-3-phosphoethanolamine	C6H12NO7PR		chebi:62643		formula	C6H12NO7PR
chebi:126030				1-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-3-cyclopentyl-1-ethylurea		373.490	HWKRYOWXXXZXJP-UFYCRDLUSA-N	CCN(C[C@H]1[C@@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)NC3CCCC3	InChI=1S/C21H31N3O3/c1-3-23(21(27)22-17-11-7-8-12-17)13-18-20(16-9-5-4-6-10-16)19(14-25)24(18)15(2)26/h4-6,9-10,17-20,25H,3,7-8,11-14H2,1-2H3,(H,22,27)/t18-,19-,20-/m0/s1	C21H31N3O3				lincs	LSM-37597;	;formula	C21H31N3O3
chebi:96709				LSM-8088		InChI=1S/C30H41N3O5S/c1-22-19-33(23(2)21-34)39(36,37)29-17-16-25(15-14-24-10-6-4-7-11-24)18-27(29)38-28(22)20-32(3)30(35)31-26-12-8-5-9-13-26/h4,6-7,10-11,14-18,22-23,26,28,34H,5,8-9,12-13,19-21H2,1-3H3,(H,31,35)/t22-,23-,28+/m1/s1	555.731	C30H41N3O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	DIBJIDYNEHVBAV-MRJKTFCFSA-N				lincs	LSM-8088;	;formula	C30H41N3O5S
chebi:60312				2-amino-2-deoxy-D-galactopyranose		179.17110	Chondrosamine	Galactosamine	MSWZFWKMSRAUBD-GASJEMHNSA-N	D-2-Amino-2-deoxygalactose	N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O	D-Galactosamine	C6H13NO5	2-amino-2-deoxy-D-galactopyranose	D-Chondrosamine	InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1	2-Amino-2-deoxy-D-galactose	D-GalN		chebi:28328		cas	7535-00-4;	;kegg	C02262;	;formula	C6H13NO5;	;beilstein	2042269;	;pmid	19913595;	;reaxys	2042269
chebi:119356				LSM-30805		InChI=1S/C34H40N4O5/c1-22-18-38(23(2)20-39)33(40)32-31(28-12-8-9-13-29(28)37(32)4)27-11-7-6-10-24(27)21-43-30(22)19-36(3)34(41)35-25-14-16-26(42-5)17-15-25/h6-17,22-23,30,39H,18-21H2,1-5H3,(H,35,41)/t22-,23+,30+/m1/s1	C34H40N4O5	584.706	VWHOEYJBVKWJDQ-HFZPWKHCSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-30805;	;formula	C34H40N4O5
chebi:7807				Ovatine		YHPDTHOCMSACJY-BIHNQRGNSA-N	C24H35NO3	385.541	CC(=O)O[C@@H]1C(=C)[C@H]2C[C@@]11CC[C@@H]3[C@@]4(C)CCC[C@@]3(C3OCCN3C4)[C@@H]1CC2	InChI=1S/C24H35NO3/c1-15-17-5-6-19-23(13-17,20(15)28-16(2)26)10-7-18-22(3)8-4-9-24(18,19)21-25(14-22)11-12-27-21/h17-21H,1,4-14H2,2-3H3/t17?,18-,19-,20-,21?,22+,23-,24+/m1/s1	Ovatine				cas	68719-14-2;	;kegg	C08703;	;knapsack	C00001659;	;formula	C24H35NO3
chebi:65633				cimifoetiside B		782.95430	(23R,24S) cimicigenol 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-xylopyranoside	(2S,4aR,5aS,7aR,7bR,8R,10R,11S,12aS,13R,13aS,13bR,15aR)-13-hydroxy-11-(2-hydroxypropan-2-yl)-1,1,7a,8,13a-pentamethyloctadecahydro-10,12a-epoxycyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]oxepin-2-yl 2-O-beta-D-glucopyranosyl-beta-D-xylopyranoside	C41H66O14	MWAASJAPNVCCKT-JHNAHLGXSA-N	[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2	InChI=1S/C41H66O14/c1-18-14-20-31(36(4,5)49)55-41(54-20)30(18)37(6)12-13-40-17-39(40)11-10-24(35(2,3)22(39)8-9-23(40)38(37,7)34(41)48)52-33-29(25(44)19(43)16-50-33)53-32-28(47)27(46)26(45)21(15-42)51-32/h18-34,42-49H,8-17H2,1-7H3/t18-,19-,20-,21-,22+,23+,24+,25+,26-,27+,28-,29-,30-,31+,32+,33+,34-,37-,38-,39-,40+,41+/m1/s1		chebi:35681	chebi:26878		formula	C41H66O14
chebi:103733				3-cyclohexyl-1-[[(2S,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		NUQLUNTVVQHOLK-YDIMBITNSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	C26H42N4O4	474.637	InChI=1S/C26H42N4O4/c1-18-15-30(19(2)17-31)25(32)14-20-13-22(28(3)4)11-12-23(20)34-24(18)16-29(5)26(33)27-21-9-7-6-8-10-21/h11-13,18-19,21,24,31H,6-10,14-17H2,1-5H3,(H,27,33)/t18-,19+,24-/m1/s1		chebi:23665		lincs	LSM-15077;	;formula	C26H42N4O4
chebi:119190				LSM-30639		InChI=1S/C33H39N3O5S/c1-22-11-10-13-26(17-22)42(39,40)34(4)19-30-23(2)18-36(24(3)20-37)33(38)32-31(27-14-7-6-12-25(27)21-41-30)28-15-8-9-16-29(28)35(32)5/h6-17,23-24,30,37H,18-21H2,1-5H3/t23-,24+,30+/m0/s1	589.747	C33H39N3O5S	IDJKSNHJPUPXKA-FVBCXUTKSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:46867		lincs	LSM-30639;	;formula	C33H39N3O5S
chebi:34707				dihydrogenistein		4',5,7-Trihydroxyisoflavan-4-one	5,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	C15H12O5	4',5,7-trihydroxyisoflavanone	Oc1ccc(cc1)C1COc2cc(O)cc(O)c2C1=O	InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2	UQGVUYNHDKMLSE-UHFFFAOYSA-N	272.25280	2,3-dihydro-5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one		chebi:72739		kegg	C14458;	;hmdb	HMDB05897;	;formula	C15H12O5;	;cas	21554-71-2;	;pmid	22812014	10527518	22493748	15639088	22113864	24200780	21626023	23542626;	;reaxys	288824
chebi:29227				orthoperiodate(5-)		TWLXDPFBEPBAQB-UHFFFAOYSA-I	IO6	orthoperiodate	[O-]I([O-])([O-])([O-])([O-])=O	hexaoxidoiodate(5-)	222.90087	[IO6](5-)	InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-5				gmelin	260407;	;formula	IO6
chebi:27208				unsaturated fatty acid		olefinic acid	alkene acid	unsaturated fatty acids		chebi:35366		pmid	5322381;	;lipid_maps_class	LMFA0103
chebi:52543				2,2'-biporphyrin		C40H26N8	2,12'-biporphine	2,12'-biporphyrin	618.68800	c1cc2cc3cc(-c4cc5cc6ccc(cc7ccc(cc8ccc(cc4[nH]5)n8)[nH]7)n6)c(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3	CKRCDHXXHGBZOW-RQLZAZMRSA-N	2,2'-biporphyrin	InChI=1S/C40H26N8/c1-3-25-15-29-9-11-33(45-29)21-39-37(19-35(47-39)17-31-7-5-27(43-31)13-23(1)41-25)38-20-36-18-32-8-6-28(44-32)14-24-2-4-26(42-24)16-30-10-12-34(46-30)22-40(38)48-36/h1-22,41-42,47-48H/b23-13-,24-14-,25-15-,26-16-,27-13-,28-14-,29-15-,30-16-,31-17-,32-18-,33-21-,34-22-,35-17-,36-18-,39-21-,40-22-				formula	C40H26N8
chebi:52496				phenylcarbamic acid		OC(=O)Nc1ccccc1	PWXJULSLLONQHY-UHFFFAOYSA-N	InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)	Carbanilsaeure	137.13600	C7H7NO2	Phenylcarbamidsaeure	Carbanilic acid	phenylcarbamic acid		chebi:33709		beilstein	2802524;	;cas	501-82-6;	;formula	C7H7NO2
chebi:108733				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO	C24H34N4O5S	InChI=1S/C24H34N4O5S/c1-17-13-28(18(2)16-29)24(30)12-20-11-21(26-34(4,31)32)5-6-22(20)33-23(17)15-27(3)14-19-7-9-25-10-8-19/h5-11,17-18,23,26,29H,12-16H2,1-4H3/t17-,18+,23+/m1/s1	490.618	ZIGDOLRJGHLEBT-STSQHVNTSA-N		chebi:35358		lincs	LSM-20132;	;formula	C24H34N4O5S
chebi:128206				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide		InChI=1S/C32H43N5O5/c1-20(2)33-32(41)36(6)18-29-21(3)16-37(22(4)19-38)31(40)15-23-13-25(11-12-28(23)42-29)34-30(39)14-24-17-35(5)27-10-8-7-9-26(24)27/h7-13,17,20-22,29,38H,14-16,18-19H2,1-6H3,(H,33,41)(H,34,39)/t21-,22-,29+/m1/s1	C32H43N5O5	PXCLLIDWELYOMM-QLVXXPONSA-N	577.716	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO				lincs	LSM-39761;	;formula	C32H43N5O5
chebi:93422				2-(6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-1,3-benzothiazole		InChI=1S/C17H18N2S2/c1-11(2)19-8-7-12-13(10-20-16(12)9-19)17-18-14-5-3-4-6-15(14)21-17/h3-6,10-11H,7-9H2,1-2H3	314.471	GKCFPCSHMYQKJY-UHFFFAOYSA-N	C17H18N2S2	CC(C)N1CCC2=C(C1)SC=C2C3=NC4=CC=CC=C4S3				lincs	LSM-3817;	;formula	C17H18N2S2
chebi:34209				2,2'-Dihydroxybenzophenone		C13H10O3	2,2'-Dihydroxybenzophenone	214.217	YIYBRXKMQFDHSM-UHFFFAOYSA-N	InChI=1S/C13H10O3/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1-8,14-15H	Oc1ccccc1C(=O)c1ccccc1O		chebi:22726		cas	835-11-0;	;kegg	C14284;	;formula	C13H10O3
chebi:43741				\{[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio\}acetic acid		{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid	ITBNJCVIFHSKRL-UHFFFAOYSA-N	C8H5N3O6S	OC(=O)CSc1nnc(o1)-c1ccc(o1)[N+]([O-])=O	InChI=1S/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13)	271.20700	{[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC ACID				beilstein	4845930;	;drugbank	DB08098;	;pdbechem	LIT;	;formula	C8H5N3O6S
chebi:106951				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C30H45N3O6S	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	InChI=1S/C30H45N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h6-8,12-15,17,22-24,29,31,34H,9-11,16,18-21H2,1-5H3/t22-,23-,24-,29-/m0/s1	575.762	OJAAEAMCTGSNOQ-UITIVDIESA-N		chebi:24995		lincs	LSM-18305;	;formula	C30H45N3O6S
chebi:77797				(S)-tetrindole(1+)		(S)-(+)-tetrindole(1+)	C20H27N2	(3aS)-8-cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazol-3-ium	AUXCHYJDVJZEPG-SFHVURJKSA-O	295.44120	C1CCC(CC1)c1ccc2n3CC[NH2+][C@H]4CCCc(c34)c2c1	InChI=1S/C20H26N2/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18/h9-10,13-14,18,21H,1-8,11-12H2/p+1/t18-/m0/s1				formula	C20H27N2
chebi:109781				2-[2-(3-methoxy-4-oxo-1-cyclohexa-2,5-dienylidene)hydrazinyl]benzoic acid		COC1=CC(=NNC2=CC=CC=C2C(=O)O)C=CC1=O	QPIZUBPCFNAEPF-UHFFFAOYSA-N	C14H12N2O4	InChI=1S/C14H12N2O4/c1-20-13-8-9(6-7-12(13)17)15-16-11-5-3-2-4-10(11)14(18)19/h2-8,16H,1H3,(H,18,19)	272.257		chebi:22723		lincs	LSM-21209;	;formula	C14H12N2O4
chebi:62959				N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-)		InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63-/m1/s1	2-(acetylamino)-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose	N-acetyl-alpha-D-glucosaminyl-diphospho-ditrans,polycis-undecaprenol(2-)	N-acetyl-alpha-D-glucosaminyl-1-diphospho-di-trans,octa-cis-undecaprenol	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	C63H103NO12P2	NEVJGTXBHJNFAZ-JXCMATCVSA-L	1128.43890				formula	C63H103NO12P2
chebi:2681				Amphibine B		InChI=1S/C39H47N5O5/c1-5-26(2)34(42-37(46)32(43(3)4)25-29-14-10-7-11-15-29)39(48)44-23-21-33-35(44)38(47)41-31(24-28-12-8-6-9-13-28)36(45)40-22-20-27-16-18-30(49-33)19-17-27/h6-20,22,26,31-35H,5,21,23-25H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/b22-20-/t26-,31-,32-,33-,34-,35-/m0/s1	665.822	BZXBQQGSSIQELG-HVQQJYASSA-N	Amphibine B	C39H47N5O5	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)\\C=C/NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]12		chebi:23449		cas	38541-74-1;	;kegg	C09998;	;knapsack	C00001993;	;formula	C39H47N5O5
chebi:92400				6-(1,3-benzodioxol-5-yl)-N-(2-thiazolylmethyl)-4-quinazolinamine		InChI=1S/C19H14N4O2S/c1-3-15-14(19(23-10-22-15)21-9-18-20-5-6-26-18)7-12(1)13-2-4-16-17(8-13)25-11-24-16/h1-8,10H,9,11H2,(H,21,22,23)	KGRWKIHBWPXUHQ-UHFFFAOYSA-N	C1OC2=C(O1)C=C(C=C2)C3=CC4=C(C=C3)N=CN=C4NCC5=NC=CS5	362.407	C19H14N4O2S				lincs	LSM-2498;	;formula	C19H14N4O2S
chebi:51141				alfuzosin		alfuzosinum	C19H27N5O4	alfuzosina	alfuzosine	InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)	COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C1CCCO1	WNMJYKCGWZFFKR-UHFFFAOYSA-N	alfuzosin	N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}tetrahydrofuran-2-carboxamide	389.44898		chebi:29347		wikipedia	Alfuzosin;	;lincs	LSM-1291;	;kegg	D07124;	;formula	C19H27N5O4;	;drugbank	DB00346;	;cas	81403-80-7;	;patent	US4315007	DE2904445
chebi:130312				(2R,3S,4R)-2-(hydroxymethyl)-4-[[(2-methoxy-1-oxoethyl)-propan-2-ylamino]methyl]-3-phenyl-N-propan-2-yl-1-azetidinecarboxamide		391.505	C21H33N3O4	InChI=1S/C21H33N3O4/c1-14(2)22-21(27)24-17(11-23(15(3)4)19(26)13-28-5)20(18(24)12-25)16-9-7-6-8-10-16/h6-10,14-15,17-18,20,25H,11-13H2,1-5H3,(H,22,27)/t17-,18-,20-/m0/s1	CC(C)NC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(C(C)C)C(=O)COC	CDHSATIWZFUFBS-BJLQDIEVSA-N				lincs	LSM-41861;	;formula	C21H33N3O4
chebi:132344				celastolide		486.684	[C@]12([C@]([C@]3([C@@](CC1)(CC[C@](C3)(C(=O)O)C)C)[H])(CC[C@@]4([C@@]2(CC[C@]56[C@]4(CCO[C@]5(OC([C@@H]6C)=O)[H])[H])[H])C)C)C	C30H46O5	(3aS,6R,6aR,8aS,8bR,10aS,13R,14aR,14bS,16aR,16bS)-6,8b,10a,13,14b,16a-hexamethyl-5-oxoicosahydro-2H,3aH-chryseno[2,1-c]furo[2,3-b]pyran-13-carboxylic acid	celastoside	MHUNAMWYXWYEMX-PLTLGRIDSA-N	InChI=1S/C30H46O5/c1-18-22(31)35-24-30(18)9-7-19-27(4,20(30)8-16-34-24)13-15-29(6)21-17-26(3,23(32)33)11-10-25(21,2)12-14-28(19,29)5/h18-21,24H,7-17H2,1-6H3,(H,32,33)/t18-,19-,20-,21+,24-,25+,26+,27+,28+,29-,30-/m0/s1		chebi:37581	chebi:25384		reaxys	7837734;	;formula	C30H46O5
chebi:62227				L-adenosylselenomethionine zwitterion		[(3S)-3-azaniumyl-3-carboxylatopropyl](5'-deoxyadenosin-5'-yl)(methyl)selenonium	Se-adenosyl-L-selenomethionine zwitterion	L-adenosylselenomethionine	C[Se+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	C15H23N6O5Se	GGJFWMOVUFBSIN-AIRLBKTGSA-O	InChI=1S/C15H22N6O5Se/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1	446.34000				formula	C15H23N6O5Se
chebi:4914				Eucommin A		GLGVEKKQPFRBAS-UOVCOODASA-N	550.553	InChI=1S/C27H34O12/c1-33-17-6-12(4-5-16(17)29)24-14-10-37-25(15(14)11-36-24)13-7-18(34-2)26(19(8-13)35-3)39-27-23(32)22(31)21(30)20(9-28)38-27/h4-8,14-15,20-25,27-32H,9-11H2,1-3H3/t14-,15-,20+,21+,22-,23+,24+,25+,27-/m0/s1	Eucommin A	Medioresinol 4'-O-beta-D-glucopyranoside	C27H34O12	COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1				cas	99633-12-2;	;kegg	C10560;	;knapsack	C00002601;	;formula	C27H34O12
chebi:75717				(3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylate		155.12810	DCDC	(3R,4R)-3,4-dihydroxy-3,4-dihydrobenzoate	HEZMWWAKWCSUCB-PHDIDXHHSA-M	(3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylate	C7H7O4	InChI=1S/C7H8O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,5-6,8-9H,(H,10,11)/p-1/t5-,6-/m1/s1	O[C@@H]1C=CC(=C[C@H]1O)C([O-])=O		chebi:36059		pmid	21383123;	;formula	C7H7O4
chebi:18532				(25R)-11alpha,20,26-trihydroxyecdysone		C27H44O9	(22R,25R)-2beta,3beta,11alpha,14,20,22,25,26-octahydroxy-5beta-cholest-7-en-6-one	[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]1([H])[C@H](O)C[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC2=O)[C@@](C)(O)[C@H](O)CC[C@@](C)(O)CO	InChI=1S/C27H44O9/c1-23(34,13-28)7-6-21(33)26(4,35)20-5-8-27(36)15-10-16(29)14-9-17(30)18(31)11-24(14,2)22(15)19(32)12-25(20,27)3/h10,14,17-22,28,30-36H,5-9,11-13H2,1-4H3/t14-,17+,18-,19+,20-,21+,22+,23+,24-,25+,26+,27+/m0/s1	KLDBEDBIBHZKCM-VNFJJEEASA-N	512.63286				beilstein	8603188;	;formula	C27H44O9
chebi:109718				N-(3,4-dimethylphenyl)-3-methyl-5-(4-morpholinylsulfonyl)-2-benzofurancarboxamide		InChI=1S/C22H24N2O5S/c1-14-4-5-17(12-15(14)2)23-22(25)21-16(3)19-13-18(6-7-20(19)29-21)30(26,27)24-8-10-28-11-9-24/h4-7,12-13H,8-11H2,1-3H3,(H,23,25)	C22H24N2O5S	WOFAMZWZAGNJDE-UHFFFAOYSA-N	CC1=C(C=C(C=C1)NC(=O)C2=C(C3=C(O2)C=CC(=C3)S(=O)(=O)N4CCOCC4)C)C	428.503				lincs	LSM-21146;	;formula	C22H24N2O5S
chebi:23152				chlorophenoxyacetic acid		chlorophenoxyacetic acids		chebi:35618	chebi:25384		formula	
chebi:106550				N-[(5R,6R,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		VIFILZSBWJHORO-YVHKJVDXSA-N	459.579	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)CC3CC3)C)OC)C	InChI=1S/C25H37N3O5/c1-6-23(29)26-19-9-10-20-21(12-19)33-15-17(3)28(24(30)11-18-7-8-18)13-16(2)22(32-5)14-27(4)25(20)31/h9-10,12,16-18,22H,6-8,11,13-15H2,1-5H3,(H,26,29)/t16-,17-,22+/m1/s1	C25H37N3O5		chebi:24995		lincs	LSM-17908;	;formula	C25H37N3O5
chebi:2990				Baptifoline		C15H20N2O2	260.332	InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10?,11?,12-,14+/m0/s1	Baptifoline	O[C@H]1CCN2C[C@@H]3C[C@H](Cn4c3cccc4=O)[C@H]2C1	AOOCSKCGZYCEJX-CXHDDBMJSA-N				cas	732-50-3;	;kegg	C10755;	;knapsack	C00002212;	;formula	C15H20N2O2
chebi:67659				Isoadenolin H		InChI=1S/C23H32O8/c1-10-12-6-7-13-21-14(30-11(2)24)8-9-20(3,4)15(21)18(27)23(28,31-19(21)29-5)22(13,16(10)25)17(12)26/h12-15,17-19,26-28H,1,6-9H2,2-5H3/t12-,13+,14+,15-,17-,18+,19-,21+,22+,23+/m1/s1	C23H32O8	NFFBZRSGDIZVNS-FULGKMPPSA-N	436.49540	20(R)-1alpha-acetoxy-6beta,7beta,14beta-trihydroxy-20-methoxy-7alpha,20-epoxy-ent-kaur-16-en-15-one	[H][C@]12CC[C@@]3([H])[C@]45[C@H](CCC(C)(C)[C@@]4([H])[C@H](O)[C@](O)(O[C@H]5OC)[C@]3([C@@H]1O)C(=O)C2=C)OC(C)=O				pmid	21534539;	;formula	C23H32O8
chebi:108529				LSM-19904		CC1=NC2(C3=CC=CC=C3C(=O)C2(C1C(=O)OC(C)C)O)O	C16H17NO5	303.310	BXMMJKHIFASTSL-UHFFFAOYSA-N	InChI=1S/C16H17NO5/c1-8(2)22-14(19)12-9(3)17-16(21)11-7-5-4-6-10(11)13(18)15(12,16)20/h4-8,12,20-21H,1-3H3		chebi:24789		lincs	LSM-19904;	;formula	C16H17NO5
chebi:98044				N-[(2R,4aR,12aR)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide		InChI=1S/C30H36FN3O5/c1-34-25-12-11-23(16-28(35)32-17-19-6-3-2-4-7-19)39-27(25)18-38-26-13-10-22(15-24(26)30(34)37)33-29(36)20-8-5-9-21(31)14-20/h5,8-10,13-15,19,23,25,27H,2-4,6-7,11-12,16-18H2,1H3,(H,32,35)(H,33,36)/t23-,25-,27+/m1/s1	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)F)CC(=O)NCC5CCCCC5	537.623	BSKZHQCAOYVBFU-HYZYYIOASA-N	C30H36FN3O5				lincs	LSM-9423;	;formula	C30H36FN3O5
chebi:34659				sodium cyanotriphenylborate		sodium (cyanido-kappaC)(triphenyl)borate(1-)	sodium (cyano-C)triphenylborate(1-)	C19H15BN.Na	sodium cyanotriphenylboranuide	sodium cyanotriphenylborate(1-)	291.12991	[Na+].N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1	QNLQNWKYDWFECJ-UHFFFAOYSA-N	Cyanotriphenylborate	InChI=1S/C19H15BN.Na/c21-16-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15H;/q-1;+1	Cesignost	sodium (cyano-kappaC)(triphenyl)borate(1-)				cas	14568-16-2;	;beilstein	3794683;	;kegg	C13721;	;gmelin	245189;	;formula	C19H15BN.Na
chebi:28780		chebi:2907	chebi:22670		atherospermidine		COc1c2OCOc2c2-c3ccccc3C(=O)c3nccc1c23	MDFFNDBAEOHIDY-UHFFFAOYSA-N	4-methoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one	305.28428	Atherospermidine	C18H11NO4	4-methoxy-8H-benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-one	InChI=1S/C18H11NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-7H,8H2,1H3	4,5,6,6a-tetradehydro-3-methoxy-1,2-(methylenedioxy)-noraporphin-7-one				beilstein	318697;	;cas	3912-57-0;	;kegg	C09347;	;knapsack	C00001813;	;formula	C18H11NO4
chebi:92900				N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-oxo-3-phenyl-2-quinazolinyl)thio]acetamide		427.520	InChI=1S/C25H21N3O2S/c29-23(26-19-14-13-17-7-6-8-18(17)15-19)16-31-25-27-22-12-5-4-11-21(22)24(30)28(25)20-9-2-1-3-10-20/h1-5,9-15H,6-8,16H2,(H,26,29)	UKEAGBNVKRIELQ-UHFFFAOYSA-N	C1CC2=C(C1)C=C(C=C2)NC(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5	C25H21N3O2S				lincs	LSM-3145;	;formula	C25H21N3O2S
chebi:126676				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54	InChI=1S/C39H47N5O6/c1-26-23-44(27(2)25-45)38(47)33-22-31(41-37(46)30-17-19-40-20-18-30)15-16-35(33)50-28(3)10-7-8-21-49-36(26)24-43(4)39(48)42-34-14-9-12-29-11-5-6-13-32(29)34/h5-6,9,11-20,22,26-28,36,45H,7-8,10,21,23-25H2,1-4H3,(H,41,46)(H,42,48)/t26-,27-,28-,36-/m0/s1	C39H47N5O6	UHIMEEWAODCTDO-PVAFOZJBSA-N	681.822		chebi:24995		lincs	LSM-38239;	;formula	C39H47N5O6
chebi:42896				1-thio-beta-D-glucopyranose		InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3-,4+,5-,6+/m1/s1	196.22100	JUSMHIGDXPKSID-DVKNGEFBSA-N	1-thio-beta-D-glucose	beta-D-Glc-SH	C6H12O5S	OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O	beta-D-Glcp-SH	1-thio-b-D-glucose	1-thio-beta-D-glucopyranosese		chebi:29256		pdbechem	GS1;	;metacyc	CPD-3742;	;formula	C6H12O5S;	;reaxys	1723637
chebi:119535				1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		FGDWBZCHFJENJN-OTPAQWSUSA-N	C28H36N4O4	CCCNC(=O)N(C)C[C@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CCC3=CC=CC=C3)[C@H](C)CO)C	492.611	InChI=1S/C28H36N4O4/c1-5-14-29-28(35)31(4)18-25-20(2)17-32(21(3)19-33)27(34)24-15-23(16-30-26(24)36-25)13-9-12-22-10-7-6-8-11-22/h6-8,10-11,15-16,20-21,25,33H,5,12,14,17-19H2,1-4H3,(H,29,35)/t20-,21-,25+/m1/s1		chebi:35618		lincs	LSM-30982;	;formula	C28H36N4O4
chebi:79385				YW3548		(1R,4R,4aR,6Z,7aR,8aR,10S,11S,11aR,12aR,13aR)-1,13a-dihydroxy-11-isopropyl-4,7,8a-trimethyl-13-methylene-2-oxo-1,2,4,4a,5,7a,8,8a,9,10,11,11a,12,12a,13,13a-hexadecahydroindeno[5',6':4,5]cycloocta[1,2-c]pyran-10-yl 3-hydroxy-3,5-dimethylheptanoate	InChI=1S/C34H54O7/c1-10-19(4)14-33(9,38)17-28(35)41-27-16-32(8)15-24-20(5)11-12-25-22(7)40-31(37)30(36)34(25,39)21(6)23(24)13-26(32)29(27)18(2)3/h11,18-19,22-27,29-30,36,38-39H,6,10,12-17H2,1-5,7-9H3/b20-11-/t19?,22-,23+,24+,25-,26-,27+,29+,30+,32-,33?,34+/m1/s1	WYHGVXYOQWYOQA-WHRQVDIESA-N	C34H54O7	YW-3548	YW 3548	574.78840	CCC(C)CC(C)(O)CC(=O)O[C@H]1C[C@@]2(C)C[C@@H]3[C@@H](C[C@@H]2[C@@H]1C(C)C)C(=C)[C@@]1(O)[C@@H](O)C(=O)O[C@H](C)[C@H]1C\\C=C3\\C		chebi:37668	chebi:26878		pmid	9351820	9576863	10574991	17947228;	;formula	C34H54O7
chebi:104677				1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		584.748	C32H48N4O6	IYJPIDGCXVWPNR-YTNVWYNJSA-N	InChI=1S/C32H48N4O6/c1-22-19-36(23(2)21-37)31(38)28-18-26(34(4)5)13-16-29(28)42-24(3)10-8-9-17-41-30(22)20-35(6)32(39)33-25-11-14-27(40-7)15-12-25/h11-16,18,22-24,30,37H,8-10,17,19-21H2,1-7H3,(H,33,39)/t22-,23+,24+,30-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-16040;	;formula	C32H48N4O6
chebi:32154				stearyl alcohol		octadecanol	C18H38O	octadecan-1-ol	n-octadecanol	n-1-octadecanol	stearyl alcohol	CCCCCCCCCCCCCCCCCCO	1-hydroxyoctadecane	270.49372	GLDOVTGHNKAZLK-UHFFFAOYSA-N	InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3	Stearylalkohol	n-octadecyl alcohol	1-octadecanol		chebi:78138	chebi:77396		wikipedia	Stearyl_alcohol;	;beilstein	1362907;	;kegg	D01924;	;hmdb	HMDB02350;	;formula	C18H38O;	;lipid_maps_instance	LMFA05000085;	;cas	112-92-5;	;metacyc	CPD-7873;	;reaxys	1362907;	;pmid	21137365
chebi:37151				1,3-dibromobenzene		m-dibromobenzene	1,3-dibromobenzene	235.90396	JSRLURSZEMLAFO-UHFFFAOYSA-N	C6H4Br2	InChI=1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H	Brc1cccc(Br)c1		chebi:37147		beilstein	1904538;	;gmelin	363342;	;formula	C6H4Br2;	;cas	108-36-1;	;pmid	15267540	17935095	18624286;	;reaxys	1904538
chebi:112792				1-ethyl-2-oxo-N-(2-pyridinylmethyl)-6-benzo[cd]indolesulfonamide		367.423	InChI=1S/C19H17N3O3S/c1-2-22-16-9-10-17(14-7-5-8-15(18(14)16)19(22)23)26(24,25)21-12-13-6-3-4-11-20-13/h3-11,21H,2,12H2,1H3	CCN1C2=C3C(=C(C=C2)S(=O)(=O)NCC4=CC=CC=N4)C=CC=C3C1=O	C19H17N3O3S	IIKQWKDJPZHRJE-UHFFFAOYSA-N				lincs	LSM-24202;	;formula	C19H17N3O3S
chebi:91268				5-HPETE		336.466	(6E,8Z,11Z,14Z)-5-hydroperoxyicosatetraenoic acid	6,8,11,14-Eicosatetraenoic acid 5-hydroperoxide	5-hydroperoxy-(6E,8Z,11Z,14Z)-icosatetraenoic acid	Arachidonic acid 5-hydroperoxide	(6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid	C20H32O4	C(CC/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCC(=O)O)OO)CC	5-hydroperoxy-(6E,8Z,11Z,14Z)-eicosatetraenoic acid	InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+	JNUUNUQHXIOFDA-XTDASVJISA-N		chebi:24644		cas	74581-83-2;	;pmid	10542053	12097654	26842853;	;formula	C20H32O4;	;reaxys	4482926
chebi:91560				(4-chlorophenyl)-[4-(7-chloro-4-quinolinyl)-2-methyl-1-piperazinyl]methanone		GLPPUGLLAYNGBF-UHFFFAOYSA-N	InChI=1S/C21H19Cl2N3O/c1-14-13-25(20-8-9-24-19-12-17(23)6-7-18(19)20)10-11-26(14)21(27)15-2-4-16(22)5-3-15/h2-9,12,14H,10-11,13H2,1H3	CC1CN(CCN1C(=O)C2=CC=C(C=C2)Cl)C3=C4C=CC(=CC4=NC=C3)Cl	C21H19Cl2N3O	400.302				lincs	LSM-1356;	;formula	C21H19Cl2N3O
chebi:79886				D-Homo-A-nor-17a-oxaandrost-3(5)-ene-2,17-dione		C[C@]12CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12	A-Nortestololactone	RTTQARJXLDHUQT-RCMKLKEOSA-N	C18H24O3	288.38140	InChI=1S/C18H24O3/c1-17-10-12(19)9-11(17)3-4-13-14(17)7-8-18(2)15(13)5-6-16(20)21-18/h9,13-15H,3-8,10H2,1-2H3/t13-,14+,15+,17+,18+/m1/s1		chebi:26766		kegg	C15385;	;formula	C18H24O3
chebi:90323				Ponceau S(4-)		3-hydroxy-4-({2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl}diazenyl)naphthalene-2,7-disulfonate	C1=C(C=CC(=C1)N=NC2=CC(=C(C=C2)N=NC3=C4C(=CC(=C3O)S([O-])(=O)=O)C=C(C=C4)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O	KMNTUASVUKNVJS-UHFFFAOYSA-J	C22H12N4O13S4	Ponceau S tetraanion	InChI=1S/C22H16N4O13S4/c27-22-20(43(37,38)39)10-12-9-16(41(31,32)33)6-7-17(12)21(22)26-25-18-8-3-14(11-19(18)42(34,35)36)24-23-13-1-4-15(5-2-13)40(28,29)30/h1-11,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/p-4	668.615		chebi:33554		formula	C22H12N4O13S4
chebi:88973				TG(18:1(9Z)/16:0/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]		TG(54:6)	TG(18:1/16:0/20:5)	TG(18:1n9/16:0/20:5n3)	(2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate	1-Oleoyl-2-palmitoyl-3-eicosapentaenoyl-glycerol	Triacylglycerol	TAG(18:1/16:0/20:5)	Tracylglycerol(54:6)	Tracylglycerol(18:1/16:0/20:5)	TAG(18:1n9/16:0/20:5n3)	Tracylglycerol(18:1n9/16:0/20:5n3)	879.387	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	QFWRCXUOTZVILC-UHMKBKRGSA-N	Tracylglycerol(18:1w9/16:0/20:5w3)	TAG(54:6)	C57H98O6	TG(18:1w9/16:0/20:5w3)	TAG(18:1w9/16:0/20:5w3)	InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-27,29-30,33,38,41,54H,4-6,8-9,11-15,17-18,20-24,28,31-32,34-37,39-40,42-53H2,1-3H3/b10-7-,19-16-,27-25-,29-26-,33-30-,41-38-/t54-/m1/s1	Triglyceride		chebi:17855		hmdb	HMDB10453;	;pmid	20671299;	;formula	C57H98O6
chebi:17293		chebi:6038	chebi:14474	chebi:24910		2-aminophenoxazin-3-one		InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2	212.20420	Nc1cc2nc3ccccc3oc2cc1=O	2-amino-3H-phenoxazin-3-one	2-Aminophenoxazin-3-one	Isophenoxazine	RDJXPXHQENRCNG-UHFFFAOYSA-N	C12H8N2O2	2-aminophenoxazin-3-one				kegg	C02161;	;knapsack	C00018683;	;formula	C12H8N2O2
chebi:2312				8-Bromoadenosine		InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1	8-Bromoadenosine	VJUPMOPLUQHMLE-UUOKFMHZSA-N	346.137	C10H12BrN5O4	Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Br)nc12		chebi:26394		cas	2946-39-6;	;kegg	C11266;	;formula	C10H12BrN5O4
chebi:62139				2-O-[(2E,4S)-2,4-dimethyldocos-2-enoyl]-3-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose		1009.37400	C52H96O16S	InChI=1S/C52H96O16S/c1-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(3)36-40(4)50(59)66-49-47(65-43(55)35-33-31-29-27-25-22-18-16-14-12-10-8-6-2)45(57)42(38-54)64-52(49)67-51-48(68-69(60,61)62)46(58)44(56)41(37-53)63-51/h36,39,41-42,44-49,51-54,56-58H,5-35,37-38H2,1-4H3,(H,60,61,62)/b40-36+/t39-,41+,42+,44+,45+,46-,47-,48+,49+,51+,52+/m0/s1	BVYLWIIJIYRLAT-ZKGQKARYSA-N	CCCCCCCCCCCCCCCCCC[C@H](C)\\C=C(/C)C(=O)O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(O)(=O)=O	2-O-[(2E,4S)-2,4-dimethyldocos-2-enoyl]-3-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside		chebi:26829		pmid	19454700;	;formula	C52H96O16S
chebi:99784				(3R,6aS,8S,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		ADXBMBRYFBFALA-HOUBMWHVSA-N	501.548	COC1=CC=CC=C1CNC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)NC4=CC=C(C=C4)F)O	C26H32FN3O6	InChI=1S/C26H32FN3O6/c1-34-23-5-3-2-4-17(23)13-28-25(32)12-21-10-11-22-24(36-21)16-35-15-20(31)14-30(22)26(33)29-19-8-6-18(27)7-9-19/h2-9,20-22,24,31H,10-16H2,1H3,(H,28,32)(H,29,33)/t20-,21+,22+,24-/m1/s1				lincs	LSM-11163;	;formula	C26H32FN3O6
chebi:77928				tridecan-2-one		methyl undecyl ketone	Methyl n-undecyl ketone	InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3	Tridecanone-2	tridecan-2-one	CYIFVRUOHKNECG-UHFFFAOYSA-N	2-Tridecanone	C13H26O	CCCCCCCCCCCC(C)=O	tridecanone	Hendecyl methyl ketone	198.34490	NSC 14763		chebi:51867		pmid	23374049;	;hmdb	HMDB34148;	;formula	C13H26O;	;cas	593-08-8;	;patent	WO2012018250;	;metacyc	CPD-7901;	;reaxys	1757402
chebi:122194				2-[(2-fluorophenyl)methylidene]-4-[2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl]-1,4-benzoxazin-3-one		C26H23FN4O3	C1CN(CCN1C2=CC=CC=N2)C(=O)CN3C4=CC=CC=C4OC(=CC5=CC=CC=C5F)C3=O	InChI=1S/C26H23FN4O3/c27-20-8-2-1-7-19(20)17-23-26(33)31(21-9-3-4-10-22(21)34-23)18-25(32)30-15-13-29(14-16-30)24-11-5-6-12-28-24/h1-12,17H,13-16,18H2	OWGGRZAOGXBSTA-UHFFFAOYSA-N	458.485				lincs	LSM-33637;	;formula	C26H23FN4O3
chebi:101087				N-[(1R,3S,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-(dimethylamino)acetamide		AJOHYGOUUFRWKL-YRGRZTQCSA-N	InChI=1S/C27H33N3O5/c1-29(2)15-25(32)28-19-7-8-23-21(11-19)22-12-20(34-24(16-31)27(22)35-23)13-26(33)30-10-9-17-5-3-4-6-18(17)14-30/h3-8,11,20,22,24,27,31H,9-10,12-16H2,1-2H3,(H,28,32)/t20-,22+,24+,27-/m0/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)N4CCC5=CC=CC=C5C4	C27H33N3O5	479.569		chebi:22475		lincs	LSM-12458;	;formula	C27H33N3O5
chebi:97604				N-[(4-chlorophenyl)methyl]-2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[(2-methoxyacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		382.839	COCC(=O)N[C@@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NCC2=CC=C(C=C2)Cl	C18H23ClN2O5	XHJSWNOOJCOHJI-BZUAXINKSA-N	InChI=1S/C18H23ClN2O5/c1-25-11-18(24)21-15-7-6-14(26-16(15)10-22)8-17(23)20-9-12-2-4-13(19)5-3-12/h2-7,14-16,22H,8-11H2,1H3,(H,20,23)(H,21,24)/t14-,15-,16-/m1/s1				lincs	LSM-8983;	;formula	C18H23ClN2O5
chebi:37736				D-fructofuranose 1,6-bisphosphate		O[C@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O	D-fructofuranose 1,6-bis(dihydrogen phosphate)	C6H14O12P2	1,6-di-O-phosphono-D-fructofuranose	340.11568	RNBGYGVWRKECFJ-VRPWFDPXSA-N	InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1				beilstein	2511822;	;pdbechem	AFP;	;kegg	C00354;	;formula	C6H14O12P2;	;cas	488-69-7;	;knapsack	C00007386
chebi:87407				S-(4-nitrobenzyl)glutathione		S-(p-nitrobenzyl)glutathione	NSC 131122	N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O	C17H22N4O8S	OAWORKDPTSAMBZ-STQMWFEESA-N	442.44400	InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1	L-gamma-glutamyl-S-[(4-nitrophenyl)methyl]-L-cysteinylglycine		chebi:16385		pdbechem	GTB;	;formula	C17H22N4O8S;	;cas	6803-19-6;	;drugbank	DB03686;	;reaxys	2196029;	;pmid	12710888
chebi:92883				1-[4-(2,3-dihydrobenzofuran-5-yl)-2-thiazolyl]-4-piperidinecarboxamide		C17H19N3O2S	InChI=1S/C17H19N3O2S/c18-16(21)11-3-6-20(7-4-11)17-19-14(10-23-17)12-1-2-15-13(9-12)5-8-22-15/h1-2,9-11H,3-8H2,(H2,18,21)	SPCADEVIMLAILT-UHFFFAOYSA-N	C1CN(CCC1C(=O)N)C2=NC(=CS2)C3=CC4=C(C=C3)OCC4	329.418				lincs	LSM-3122;	;formula	C17H19N3O2S
chebi:124282				1-[[(2S,3S)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C25H33FN4O4	InChI=1S/C25H33FN4O4/c1-16-13-30(17(2)15-31)24(32)21-12-20(28(3)4)10-11-22(21)34-23(16)14-29(5)25(33)27-19-8-6-18(26)7-9-19/h6-12,16-17,23,31H,13-15H2,1-5H3,(H,27,33)/t16-,17+,23+/m0/s1	FXKMHYTYNRWQSP-YGKZAACZSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)F)[C@H](C)CO	472.553				lincs	LSM-35724;	;formula	C25H33FN4O4
chebi:110121				2-fluoro-N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		491.555	LKWROLXNVKNHNW-XHNVNVPESA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO	InChI=1S/C28H30FN3O4/c1-18-15-32(19(2)17-33)28(35)23-13-21(20-9-5-4-6-10-20)14-30-26(23)36-25(18)16-31(3)27(34)22-11-7-8-12-24(22)29/h4-14,18-19,25,33H,15-17H2,1-3H3/t18-,19-,25+/m0/s1	C28H30FN3O4				lincs	LSM-21548;	;formula	C28H30FN3O4
chebi:125006				(1S,5R)-7-[4-(3-fluorophenyl)phenyl]-3-(5-pyrimidinylmethyl)-3,6-diazabicyclo[3.1.1]heptane		C1[C@@H]2C([C@@H](N2)CN1CC3=CN=CN=C3)C4=CC=C(C=C4)C5=CC(=CC=C5)F	InChI=1S/C22H21FN4/c23-19-3-1-2-18(8-19)16-4-6-17(7-5-16)22-20-12-27(13-21(22)26-20)11-15-9-24-14-25-10-15/h1-10,14,20-22,26H,11-13H2/t20-,21+,22?	ZYWXWNJTNSSVNL-CBQGHPETSA-N	C22H21FN4	360.428				lincs	LSM-36468;	;formula	C22H21FN4
chebi:42893				1-(2-\{4-[(4-carboxybutanoyl)amino]phenyl\}ethyl)-1-methylpiperidinium		N-METHYL-N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM ION	C19H29N2O3	C[N+]1(CCCCC1)CCc1ccc(NC(=O)CCCC(O)=O)cc1	InChI=1S/C19H28N2O3/c1-21(13-3-2-4-14-21)15-12-16-8-10-17(11-9-16)20-18(22)6-5-7-19(23)24/h8-11H,2-7,12-15H2,1H3,(H-,20,22,23,24)/p+1	1-(2-{4-[(4-carboxybutanoyl)amino]phenyl}ethyl)-1-methylpiperidinium	OKJUVEGXNINONS-UHFFFAOYSA-O	N-methyl-N-[(p-glutaramidophenylethyl)]piperidinium ion	333.44520		chebi:35735		pdb	25C8;	;pmid	10353817;	;formula	C19H29N2O3
chebi:86485				methoxycarbanilate strobilurin antifungal agent		methoxycarbanilate strobilurin antifungal agents		chebi:23003		formula	
chebi:127243				[(1R)-2-[(4-chlorophenyl)methyl]-7-methoxy-1'-(2-thiazolylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		InChI=1S/C28H31ClN4O2S/c1-35-21-6-7-22-23(14-21)31-27-24(17-34)33(15-19-2-4-20(29)5-3-19)18-28(26(22)27)8-11-32(12-9-28)16-25-30-10-13-36-25/h2-7,10,13-14,24,31,34H,8-9,11-12,15-18H2,1H3/t24-/m0/s1	523.091	ZKLYAUHYXNYSSM-DEOSSOPVSA-N	C28H31ClN4O2S	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)CC5=NC=CS5)CC6=CC=C(C=C6)Cl)CO				lincs	LSM-38803;	;formula	C28H31ClN4O2S
chebi:127280				[(1S)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-(4-oxanyl)methanone		InChI=1S/C30H36FN3O4/c1-37-23-5-6-24-25(16-23)32-28-26(18-35)34(29(36)21-7-13-38-14-8-21)19-30(27(24)28)9-11-33(12-10-30)17-20-3-2-4-22(31)15-20/h2-6,15-16,21,26,32,35H,7-14,17-19H2,1H3/t26-/m1/s1	C30H36FN3O4	521.624	IWQQPQHTVOLVIH-AREMUKBSSA-N	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)CC5=CC(=CC=C5)F)C(=O)C6CCOCC6)CO				lincs	LSM-38840;	;formula	C30H36FN3O4
chebi:57628				2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate		305.21650	InChI=1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)/p-1	2-Protocatechoylphloroglucinolcarboxylate	2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate anion	2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate	C14H9O8	Oc1cc(O)c(C([O-])=O)c(OC(=O)c2ccc(O)c(O)c2)c1	GRXIELRCPYIEQI-UHFFFAOYSA-M		chebi:36059		formula	C14H9O8
chebi:75000				Ins-1-P-6-Man-1-2-Ins-1-P-Cer B/B'(2-)		C22H37NO24P2R2	Inositol-P-mannose-inositol-P-ceramide B/B'(2-)	M(IP)2C-B/B'(2-)	O[C@H]([*])[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O		chebi:74997		formula	C22H37NO24P2R2
chebi:121660				3-[[1-oxo-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]ethyl]amino]benzoic acid		420.486	InChI=1S/C22H20N4O3S/c1-12-7-8-13(2)19-17(12)9-14(3)20-24-25-22(26(19)20)30-11-18(27)23-16-6-4-5-15(10-16)21(28)29/h4-10H,11H2,1-3H3,(H,23,27)(H,28,29)	CC1=C2C=C(C3=NN=C(N3C2=C(C=C1)C)SCC(=O)NC4=CC=CC(=C4)C(=O)O)C	HBLVBZWVYVFLJM-UHFFFAOYSA-N	C22H20N4O3S		chebi:48470		lincs	LSM-33103;	;formula	C22H20N4O3S
chebi:128628				N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylmethanesulfonamide		C18H28N2O4S	InChI=1S/C18H28N2O4S/c1-5-17(22)20-15(11-19(13(2)3)25(4,23)24)18(16(20)12-21)14-9-7-6-8-10-14/h6-10,13,15-16,18,21H,5,11-12H2,1-4H3/t15-,16-,18-/m0/s1	CCC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(C(C)C)S(=O)(=O)C	XIPGPWYGMVQVNH-BQFCYCMXSA-N	368.493				lincs	LSM-40182;	;formula	C18H28N2O4S
chebi:105689				2-(2,4-dibromophenoxy)-N-[[3-(hydroxymethyl)anilino]-sulfanylidenemethyl]acetamide		C16H14Br2N2O3S	RCAXOGAKRIRKAQ-UHFFFAOYSA-N	C1=CC(=CC(=C1)NC(=S)NC(=O)COC2=C(C=C(C=C2)Br)Br)CO	InChI=1S/C16H14Br2N2O3S/c17-11-4-5-14(13(18)7-11)23-9-15(22)20-16(24)19-12-3-1-2-10(6-12)8-21/h1-7,21H,8-9H2,(H2,19,20,22,24)	474.168				lincs	LSM-17051;	;formula	C16H14Br2N2O3S
chebi:68673				alpha-L-Fucp-(1->2)-[beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-D-Glcp		alpha-L-fucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	6-deoxy-alpha-L-galactopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	WMPZDVOHELRVMA-YVFCEEEESA-N	C32H55NO25	alpha-L-Fuc-(1->2)-[beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-D-Glc	alpha-L-fucosyl-(1->2)-[beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-D-glucose	InChI=1S/C32H55NO25/c1-7-14(39)18(43)22(47)30(50-7)58-27-26(17(42)11(5-36)54-32(27)55-24-12(6-37)51-28(49)21(46)20(24)45)57-29-13(33-8(2)38)25(16(41)10(4-35)52-29)56-31-23(48)19(44)15(40)9(3-34)53-31/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17-,18+,19-,20+,21+,22-,23+,24+,25+,26-,27+,28?,29+,30-,31-,32-/m0/s1	Fucalpha1-2(Galbeta1-3GalNAcalpha1-3)Galbeta1-4Glc	853.77080	Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4Glc				pmid	19443021;	;formula	C32H55NO25
chebi:106735				4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H](CCCCO1)C)[C@H](C)CO)C	573.689	InChI=1S/C29H46F3N3O5/c1-6-14-34(5)18-26-20(2)17-35(21(3)19-36)28(38)24-16-23(33-27(37)12-13-29(30,31)32)10-11-25(24)40-22(4)9-7-8-15-39-26/h10-11,16,20-22,26,36H,6-9,12-15,17-19H2,1-5H3,(H,33,37)/t20-,21-,22-,26-/m1/s1	C29H46F3N3O5	ZWQRBFIYGZIGKO-PIXQIBFHSA-N		chebi:24995		lincs	LSM-18091;	;formula	C29H46F3N3O5
chebi:129092				[(2S,3R)-1-methylsulfonyl-3-phenyl-6-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol		InChI=1S/C19H23N3O3S/c1-26(24,25)22-17(12-23)18(15-7-3-2-4-8-15)19(22)13-21(14-19)11-16-9-5-6-10-20-16/h2-10,17-18,23H,11-14H2,1H3/t17-,18-/m1/s1	CS(=O)(=O)N1[C@@H]([C@H](C12CN(C2)CC3=CC=CC=N3)C4=CC=CC=C4)CO	C19H23N3O3S	CMLAFUFOGSEMCZ-QZTJIDSGSA-N	373.471				lincs	LSM-40643;	;formula	C19H23N3O3S
chebi:90404				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-alpha-D-GalpNAc		CYZKFFTVAYTWGX-BJBHAAEYSA-N	C42H71N3O31	[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OC[C@H]5O[C@@H]([C@@H]([C@H]([C@H]5O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)NC(=O)C)O)NC(C)=O)O)O)NC(C)=O)O	Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-6(Galb1-3)GalNAca	Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-6(Galbeta1-3)GalNAcalpha	beta-D-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-galactopyranose	InChI=1S/C42H71N3O31/c1-10(51)43-19-26(58)33(16(7-49)71-38(19)66-9-18-25(57)35(21(37(65)67-18)45-12(3)53)75-41-31(63)29(61)23(55)14(5-47)69-41)74-42-32(64)36(24(56)15(6-48)70-42)76-39-20(44-11(2)52)27(59)34(17(8-50)72-39)73-40-30(62)28(60)22(54)13(4-46)68-40/h13-42,46-50,54-65H,4-9H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27-,28+,29+,30-,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+/m1/s1	1114.016	beta-D-galactosyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-alpha-D-galactosamine	Galbeta1-3(Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-6)GalNAcalpha	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-alpha-D-galactosamine				pmid	25568069;	;formula	C42H71N3O31
chebi:84674				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/16:0)		GM3-d18:1/16:0	InChI=1S/C57H104N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(64)38(59-44(67)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-75-54-49(71)48(70)51(43(35-62)77-54)78-55-50(72)53(47(69)42(34-61)76-55)80-57(56(73)74)32-40(65)45(58-37(3)63)52(79-57)46(68)41(66)33-60/h28,30,38-43,45-55,60-62,64-66,68-72H,4-27,29,31-36H2,1-3H3,(H,58,63)(H,59,67)(H,73,74)/b30-28+/t38-,39+,40-,41+,42+,43+,45+,46+,47-,48+,49+,50+,51+,52+,53-,54+,55-,57-/m0/s1	NURCPIMQAUMKKZ-ORNMTBJMSA-N	C57H104N2O21	1153.43650	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	(2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside		chebi:36541		formula	C57H104N2O21;	;lipid_maps_instance	LMSP0601AJ01
chebi:91497				1-[3-methyl-2-[[2-(methylamino)-1-oxopropyl]amino]-1-oxobutyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-pyrrolidinecarboxamide		428.569	C24H36N4O3	POKZVJVCUGVHME-UHFFFAOYSA-N	CC(C)C(C(=O)N1CCCC1C(=O)NC2CCCC3=CC=CC=C23)NC(=O)C(C)NC	InChI=1S/C24H36N4O3/c1-15(2)21(27-22(29)16(3)25-4)24(31)28-14-8-13-20(28)23(30)26-19-12-7-10-17-9-5-6-11-18(17)19/h5-6,9,11,15-16,19-21,25H,7-8,10,12-14H2,1-4H3,(H,26,30)(H,27,29)		chebi:16670		lincs	LSM-1270;	;formula	C24H36N4O3
chebi:32672				D-glutaminate		D-glutaminate	145.13664	C5H9N2O3	(2R)-2,5-diamino-5-oxopentanoate	N[C@H](CCC(N)=O)C([O-])=O	D-glutamine anion	ZDXPYRJPNDTMRX-GSVOUGTGSA-M	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/t3-/m1/s1		chebi:32678		gmelin	1342585;	;formula	C5H9N2O3
chebi:104073				N-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-carboxamide		InChI=1S/C14H11ClN2O3/c15-10-2-1-5-16-13(10)17-14(18)9-3-4-11-12(8-9)20-7-6-19-11/h1-5,8H,6-7H2,(H,16,17,18)	C14H11ClN2O3	290.702	XLPCOGBRASIGAR-UHFFFAOYSA-N	C1COC2=C(O1)C=CC(=C2)C(=O)NC3=C(C=CC=N3)Cl				lincs	LSM-15431;	;formula	C14H11ClN2O3
chebi:118617				1-[2-[(2S,5R,6R)-5-[[anilino(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-propan-2-ylurea		IMWIUMROKHVEKK-BBWFWOEESA-N	C19H30N4O4	378.467	InChI=1S/C19H30N4O4/c1-13(2)21-18(25)20-11-10-15-8-9-16(17(12-24)27-15)23-19(26)22-14-6-4-3-5-7-14/h3-7,13,15-17,24H,8-12H2,1-2H3,(H2,20,21,25)(H2,22,23,26)/t15-,16+,17-/m0/s1	CC(C)NC(=O)NCC[C@@H]1CC[C@H]([C@@H](O1)CO)NC(=O)NC2=CC=CC=C2				lincs	LSM-30066;	;formula	C19H30N4O4
chebi:109252				2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-indolyl]acetic acid methyl ester		InChI=1S/C17H12ClF3N2O2/c1-25-15(24)6-10-9-23(14-5-3-2-4-12(10)14)16-13(18)7-11(8-22-16)17(19,20)21/h2-5,7-9H,6H2,1H3	COC(=O)CC1=CN(C2=CC=CC=C21)C3=C(C=C(C=N3)C(F)(F)F)Cl	368.738	FWXGCAPUMGLGOF-UHFFFAOYSA-N	C17H12ClF3N2O2		chebi:24803		lincs	LSM-20649;	;formula	C17H12ClF3N2O2
chebi:83452				acetochlor ESA		315.38500	HXAIQOCRALNGKB-UHFFFAOYSA-N	CCOCN(C(=O)CS(O)(=O)=O)c1c(C)cccc1CC	InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19)	acetochlor ethanesulfonic acid	C14H21NO5S	2-[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino]-2-oxoethanesulfonic acid		chebi:33551	chebi:25698		reaxys	7826743;	;formula	C14H21NO5S;	;pmid	24691721	20206657	16793112	15543734	15888886
chebi:68635				trisodium guanosine 5'-[beta,gamma-methylene]triphosphate		PZFBXLDUBWIHCT-MSQVLRTGSA-K	GppCp.Na3	C11H15N5Na3O13P3	beta,gamma-imidoguanosine 5'-triphosphate sodium salt	GppCp	InChI=1S/C11H18N5O13P3.3Na/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22;;;/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19);;;/q;3*+1/p-3/t4-,6-,7-,10-;;;/m1.../s1	beta,gamma-methyleneguanosine 5'-triphosphate sodium salt	[H+].[Na+].[Na+].[Na+].Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)CP([O-])([O-])=O)[C@@H](O)[C@H]1O	trisodium hydrogen 5'-O-({[(phosphonatomethyl)phosphinato]oxy}phosphinato)guanosine	trisodium 5'-guanylylmethylenebisphosphonate	587.15310				cas	10470-57-2;	;reaxys	10323291;	;formula	C11H15N5Na3O13P3
chebi:77889				N-[omega-(9R)-hydroperoxy(10E,12Z)-octadecadienoyloxy]acylsphin-4-enine		C37H67NO7R	N-acyl (9R)-hydroperoxy-(10E,12Z)-octadecadienoate octadecasphing-4E-enine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)[*]OC(=O)CCCCCCC[C@@H](OO)\\C=C\\C=C/CCCCC		chebi:77836		formula	C37H67NO7R
chebi:6017				isogentisin		Isogentisine	FVIYCYAHKMJVJK-UHFFFAOYSA-N	258.22620	1,3-dihydroxy-7-methoxy-9H-xanthen-9-one	COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1	C14H10O5	1,3-Dihydroxy--7-methoxyxanthone	InChI=1S/C14H10O5/c1-18-8-2-3-11-9(6-8)14(17)13-10(16)4-7(15)5-12(13)19-11/h2-6,15-16H,1H3		chebi:35618	chebi:51149		kegg	C10070;	;hmdb	HMDB30871;	;formula	C14H10O5;	;cas	491-64-5;	;pmid	6338357	23453831	18064621	7403306	718732;	;knapsack	C00002957;	;reaxys	258402
chebi:85706				diacylglycerol 38:3		diacylglycerol (38:3)	[*]OCC(CO[*])O[*]	DG(38:3)	647.0233	C41H74O5		chebi:18035		formula	C41H74O5
chebi:117325				2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C22H31N3O5/c1-25(2)11-21(28)24-14-5-6-18-16(7-14)17-8-15(29-19(12-26)22(17)30-18)9-20(27)23-10-13-3-4-13/h5-7,13,15,17,19,22,26H,3-4,8-12H2,1-2H3,(H,23,27)(H,24,28)/t15-,17+,19-,22-/m0/s1	417.499	C22H31N3O5	POXOUGQYINQDTJ-VYXPOXFGSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4CC4		chebi:22475		lincs	LSM-28774;	;formula	C22H31N3O5
chebi:79706				3-(4-chlorophenyl)-2H-1-benzopyran-2-one		3-(p-Chlorophenyl)coumarin	256.68400	3-(4-chlorophenyl)-2H-chromen-2-one	InChI=1S/C15H9ClO2/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9H	3-(4-chlorophenyl)-2H-1-benzopyran-2-one	C15H9ClO2	BNYLKZRNTGQYAY-UHFFFAOYSA-N	Clc1ccc(cc1)-c1cc2ccccc2oc1=O				kegg	C15189;	;reaxys	192970;	;formula	C15H9ClO2
chebi:32300				Voglibose		Voglibose	C10H21NO7	3,4-Dideoxy-4-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-2-C-(hydroxymethyl)-D-epi-inositol	Basen (TN)				cas	83480-29-9;	;kegg	D01665;	;formula	C10H21NO7
chebi:118964				N-[3-(dimethylamino)propyl]-2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		390.477	InChI=1S/C20H30N4O4/c1-24(2)10-4-9-22-19(26)12-16-6-7-17(18(14-25)28-16)23-20(27)11-15-5-3-8-21-13-15/h3,5-8,13,16-18,25H,4,9-12,14H2,1-2H3,(H,22,26)(H,23,27)/t16-,17-,18-/m1/s1	CN(C)CCCNC(=O)C[C@H]1C=C[C@H]([C@H](O1)CO)NC(=O)CC2=CN=CC=C2	C20H30N4O4	DTKWTAJBQNGVNM-KZNAEPCWSA-N				lincs	LSM-30413;	;formula	C20H30N4O4
chebi:74012				(11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA(4-)		C41H64N7O18P3S	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-oxo-(11Z,14Z)-eicosa-11,14-dienoyl-CoA(4-)	3-oxo-(11Z,14Z)-icosa-11,14-dienoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11Z,14Z)-3-oxoicosa-11,14-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,27-28,30,34-36,40,52-53H,4-7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1	(11Z,14Z)-3-oxoeicosa-11,14-dienoyl-coenzyme A(4-)	PUWDUOCPCWFEFG-YGYQDCEASA-J	1067.96900	3-keto-(11Z,14Z)-e icosa-11,14-dienoyl-CoA(4-)	3-keto-(11Z,14Z)-icosa-11,14-dienoyl-CoA(4-)	(11Z,14Z)-3-oxoicosa-11,14-dienoyl-coenzyme A(4-)	(11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA	(11Z,14Z)-3-oxoeicosa-11,14-dienoyl-CoA(4-)		chebi:57347		formula	C41H64N7O18P3S
chebi:60492				magnesium protoporphyrin(2-)		CC1=C(CCC([O-])=O)C2=N\\C\\1=C/c1c(C)c(C=C)c3\\C=C4/N=C(C=c5c(C)c(CCC([O-])=O)c(=C2)n5[Mg]n13)C(C=C)=C/4C	Mg-protoporphyrin IX	C34H30MgN4O4	582.93140				formula	C34H30MgN4O4
chebi:99593				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C28H27N3O7	InChI=1S/C28H27N3O7/c32-14-25-27-21(11-19(37-25)12-26(33)30-13-18-3-1-2-8-29-18)20-10-17(5-7-22(20)38-27)31-28(34)16-4-6-23-24(9-16)36-15-35-23/h1-10,19,21,25,27,32H,11-15H2,(H,30,33)(H,31,34)/t19-,21+,25+,27-/m1/s1	517.531	FEEKZGTVSGSFLP-ZPNKKQCCSA-N	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=CC=N6				lincs	LSM-10972;	;formula	C28H27N3O7
chebi:15895		chebi:12932	chebi:4133	chebi:20949		D-galactono-1,4-lactone		D-Galactono-1,4-lactone	gamma-D-Galactonolactone	D-galactonic acid gamma-lactone	C6H10O6	OC[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O	SXZYCXMUPBBULW-AIHAYLRMSA-N	D-galactonic acid, gamma-lactone	178.14000	D-galactono-1,4-lactone	InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m1/s1	D-Galactonic acid, gamma-lactone	1,4-D-Galactonolactone		chebi:24150		kegg	C03383;	;hmdb	HMDB02541;	;formula	C6H10O6;	;cas	2782-07-2;	;reaxys	83008;	;ecmdb	ECMDB21440;	;pmid	20094898	1797843
chebi:34815				Leucomycin A5		CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\\C=C\\C=C\\C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]2OC)[C@H](O)[C@H]1N(C)C	771.933	C39H65NO14	Leucomycin A5	InChI=1S/C39H65NO14/c1-10-14-29(44)52-37-25(5)50-31(21-39(37,6)47)53-34-24(4)51-38(33(46)32(34)40(7)8)54-35-26(17-18-41)19-22(2)27(42)16-13-11-12-15-23(3)49-30(45)20-28(43)36(35)48-9/h11-13,16,18,22-28,31-38,42-43,46-47H,10,14-15,17,19-21H2,1-9H3/b12-11+,16-13+/t22-,23-,24-,25+,26+,27+,28-,31+,32-,33-,34-,35+,36+,37+,38+,39-/m1/s1	JZVYPSLDMXOITF-MJRCUCNNSA-N		chebi:50477	chebi:25106		cas	18361-45-0;	;kegg	C14058;	;knapsack	C00018743;	;formula	C39H65NO14
chebi:87524				ethyl 1-allylcyclopropanecarboxylate		2-propenyl-cyclopropanecarboxylic acid ethyl ester	CDDXFMWEYMJTPK-UHFFFAOYSA-N	CCOC(=O)C1(CC=C)CC1	ethyl 1-(prop-2-en-1-yl)cyclopropane-1-carboxylate	154.20630	InChI=1S/C9H14O2/c1-3-5-9(6-7-9)8(10)11-4-2/h3H,1,4-7H2,2H3	C9H14O2		chebi:33308		reaxys	10246400;	;formula	C9H14O2
chebi:119102				N-[(2S,3R,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide		452.332	C1C[C@H]([C@H](O[C@@H]1CC(=O)NCC2=CC(=C(C=C2)Cl)Cl)CO)NC(=O)C3=CN=CC=C3	AQOAQYOOWGGKER-KFKAGJAMSA-N	C21H23Cl2N3O4	InChI=1S/C21H23Cl2N3O4/c22-16-5-3-13(8-17(16)23)10-25-20(28)9-15-4-6-18(19(12-27)30-15)26-21(29)14-2-1-7-24-11-14/h1-3,5,7-8,11,15,18-19,27H,4,6,9-10,12H2,(H,25,28)(H,26,29)/t15-,18+,19+/m0/s1				lincs	LSM-30551;	;formula	C21H23Cl2N3O4
chebi:89373				PG(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))		PG(18:2w6/20:3w6)	InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24,41-42,45-46H,3-10,15-16,20,23,25-40H2,1-2H3,(H,49,50)/b13-11-,14-12-,19-17-,21-18-,24-22-/t41-,42+/m0/s1	Phosphatidylglycerol(18:2/20:3)	797.052	GPG(38:5)	Phosphatidylglycerol(18:2w6/20:3w6)	C44H77O10P	GPG(18:2/20:3)	1-(9Z,12Z-Octadecadienoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-glycerol)	1-Linoleoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoglycerol	FYJGEHHLYUAEHD-BLNJBFDNSA-N	GPG(18:2n6/20:3n6)	1-Linoleoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoglycerol	GPG(18:2w6/20:3w6)	PG(18:2n6/20:3n6)	Phosphatidylglycerol(38:5)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid	Phosphatidylglycerol(18:2n6/20:3n6)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	PG(18:2/20:3)	PG(38:5)		chebi:17517		hmdb	HMDB10654;	;pmid	20671299;	;formula	C44H77O10P
chebi:114697				2-[(4-chlorophenyl)thio]-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide		C17H14ClN3O2S	InChI=1S/C17H14ClN3O2S/c18-12-6-8-14(9-7-12)24-11-16(22)19-15-10-17(23)21(20-15)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,19,20,22)	C1C(=NN(C1=O)C2=CC=CC=C2)NC(=O)CSC3=CC=C(C=C3)Cl	VHQNPDPEAIYATG-UHFFFAOYSA-N	359.832		chebi:35683		lincs	LSM-26159;	;formula	C17H14ClN3O2S
chebi:126475				[(3aS,4S,9bS)-8-(1-cyclohexenyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		404.545	C26H32N2O2	COC1=CC=CC=C1CN2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C5=CCCCC5)N[C@@H]3CO	InChI=1S/C26H32N2O2/c1-30-25-10-6-5-9-20(25)16-28-14-13-21-24(17-29)27-23-12-11-19(15-22(23)26(21)28)18-7-3-2-4-8-18/h5-7,9-12,15,21,24,26-27,29H,2-4,8,13-14,16-17H2,1H3/t21-,24+,26-/m0/s1	CZIWFSLKGNKQEK-NZJKTDFXSA-N				lincs	LSM-38039;	;formula	C26H32N2O2
chebi:124611				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		UFJFLQUSVAOZJI-UCRLTYHRSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	C35H41N5O5	611.732	InChI=1S/C35H41N5O5/c1-23-19-40(25(3)22-41)35(43)29-12-9-13-30(36-34(42)31-18-24(2)37-39(31)5)33(29)45-32(23)21-38(4)20-26-14-16-28(17-15-26)44-27-10-7-6-8-11-27/h6-18,23,25,32,41H,19-22H2,1-5H3,(H,36,42)/t23-,25+,32+/m1/s1		chebi:35618		lincs	LSM-36053;	;formula	C35H41N5O5
chebi:39382				flufenoxuron		InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)	N-({4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}carbamoyl)-2,6-difluorobenzamide	RYLHNOVXKPXDIP-UHFFFAOYSA-N	N-(((4-(2-chloro-4-(trifluoromethyl)phenoxy)-2-fluorophenyl)amino)carbonyl)-2,6-difluorobenzamide	Flufenoxuron	488.76684	Fc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1NC(=O)NC(=O)c1c(F)cccc1F	C21H11ClF6N2O3		chebi:38582		cas	101463-69-8;	;patent	US4698365;	;kegg	C18430;	;beilstein	8398323;	;formula	C21H11ClF6N2O3
chebi:74537				monothioglycerol		monothioglycerin	1-monothioglycerol	2,3-dihydroxypropanethiol	monothioglycerol	3-mercaptopropane-1,2-diol	OCC(O)CS	thioglycerol	3-sulfanylpropane-1,2-diol	PJUIMOJAAPLTRJ-UHFFFAOYSA-N	thioglycerine	108.15900	1-mercaptoglycerol	1-thio-2,3-propanediol	3-mercapto-1,2-propanediol	InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2	1-mercapto-2,3-propanediol	C3H8O2S	thioglycerin	alpha-thiolglycerol	1-thioglycerol		chebi:29256		wikipedia	3-Mercaptopropane-1\,2-diol;	;kegg	D05075;	;formula	C3H8O2S;	;cas	96-27-5;	;reaxys	1732046;	;pmid	18586770	6362560	922117	6166247	6362561;	;metacyc	CPD0-1951
chebi:69830		chebi:7867		oxypeucedanin		QTAGQHZOLRFCBU-ZDUSSCGKSA-N	4-{[(2S)-3,3-dimethyloxiran-2-yl]methoxy}-7H-furo[3,2-g][1]benzopyran-7-one	286.27940	C16H14O5	InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3/t13-/m0/s1	CC1(C)O[C@H]1COc1c2ccoc2cc2oc(=O)ccc12		chebi:32955	chebi:25000		kegg	C09282;	;formula	C16H14O5;	;cas	26091-73-6;	;reaxys	8561323;	;knapsack	C00002490;	;pmid	21627108
chebi:123989				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		C31H47N3O6S	589.789	InChI=1S/C31H47N3O6S/c1-6-17-33(5)21-30-23(2)20-34(24(3)22-35)31(36)28-19-26(32-41(37,38)27-13-8-7-9-14-27)15-16-29(28)40-25(4)12-10-11-18-39-30/h7-9,13-16,19,23-25,30,32,35H,6,10-12,17-18,20-22H2,1-5H3/t23-,24+,25+,30-/m1/s1	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H](CCCCO1)C)[C@@H](C)CO)C	ZAMGSALMCFAIEX-UBRKHCEVSA-N		chebi:24995		lincs	LSM-35431;	;formula	C31H47N3O6S
chebi:120407				2-[[5-(2-benzofuranyl)-4-(phenylmethyl)-1,2,4-triazol-3-yl]thio]acetamide		InChI=1S/C19H16N4O2S/c20-17(24)12-26-19-22-21-18(23(19)11-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)25-16/h1-10H,11-12H2,(H2,20,24)	C1=CC=C(C=C1)CN2C(=NN=C2SCC(=O)N)C3=CC4=CC=CC=C4O3	SOZUJDUYRRFOKV-UHFFFAOYSA-N	C19H16N4O2S	364.423				lincs	LSM-31850;	;formula	C19H16N4O2S
chebi:48339				1-acetyl-4-(4-\{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy\}phenyl)piperazine		InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3	CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1	1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine	531.43048	C26H28Cl2N4O4	XMAYWYJOQHXEEK-UHFFFAOYSA-N		chebi:23697	chebi:25698		beilstein	634785;	;drugbank	DB01026;	;lincs	LSM-5148;	;formula	C26H28Cl2N4O4
chebi:117237				3-methyl-5-(4-morpholinylsulfonyl)-N-(2-pyridinylmethyl)-2-benzofurancarboxamide		CC1=C(OC2=C1C=C(C=C2)S(=O)(=O)N3CCOCC3)C(=O)NCC4=CC=CC=N4	FDQNSADLRWHHRQ-UHFFFAOYSA-N	C20H21N3O5S	415.465	InChI=1S/C20H21N3O5S/c1-14-17-12-16(29(25,26)23-8-10-27-11-9-23)5-6-18(17)28-19(14)20(24)22-13-15-4-2-3-7-21-15/h2-7,12H,8-11,13H2,1H3,(H,22,24)				lincs	LSM-28686;	;formula	C20H21N3O5S
chebi:35387				L-idarate(1-)		hydrogen L-idarate	C6H9O8		chebi:35384		formula	C6H9O8
chebi:106415				1-(4-chlorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C24H31ClN4O4/c1-15-12-26-16(2)14-33-21-10-9-19(11-20(21)23(30)29(3)13-22(15)32-4)28-24(31)27-18-7-5-17(25)6-8-18/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22-/m1/s1	XXTDQFHOFKGJNQ-ZMPRRUGASA-N	474.981	C24H31ClN4O4		chebi:24995		lincs	LSM-17774;	;formula	C24H31ClN4O4
chebi:66876				avanafil		4-[(3-chloro-4-methoxybenzyl)amino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide	C23H26ClN7O3	avanafil	Stendra	WEAJZXNPAWBCOA-INIZCTEOSA-N	COc1ccc(CNc2nc(ncc2C(=O)NCc2ncccn2)N2CCC[C@H]2CO)cc1Cl	(S)-4-(3-Chloro-4-methoxybenzylamino)-2-(2-hydroxymethylpyrrolidin-1-yl)-N-pyrimidin-2-ylmethyl-5-pyrimidinecarboxamide	InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1	483.95100		chebi:29347	chebi:59654		wikipedia	Avanafil;	;kegg	D03217;	;formula	C23H26ClN7O3;	;cas	330784-47-9;	;patent	EP1366760	US6403597;	;pmid	20939743	22759639	22087063	21745238	22384456	22704456	18491987	22248153	20637970	21905762	18197727	22448738	22788525;	;reaxys	11746013
chebi:67932				2''-acetylpetiolaroside		652.55420	RZRIJLLGEUPKNZ-BIENJXGCSA-N	C29H32O17	C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(C)=O)c3=O)[C@H](O)[C@H](O)[C@H]1O	7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-3-yl 2-O-acetyl-beta-D-glucopyranoside	InChI=1S/C29H32O17/c1-9-19(35)22(38)24(40)28(41-9)43-12-6-15(34)18-16(7-12)44-25(11-3-4-13(32)14(33)5-11)26(21(18)37)46-29-27(42-10(2)31)23(39)20(36)17(8-30)45-29/h3-7,9,17,19-20,22-24,27-30,32-36,38-40H,8H2,1-2H3/t9-,17+,19-,20+,22+,23-,24+,27+,28-,29-/m0/s1		chebi:47622	chebi:22798		pmid	21466157;	;formula	C29H32O17;	;reaxys	21451711
chebi:112943				1-[1-(1-adamantyl)butyl]-3-(2-oxolanylmethyl)thiourea		InChI=1S/C20H34N2OS/c1-2-4-18(22-19(24)21-13-17-5-3-6-23-17)20-10-14-7-15(11-20)9-16(8-14)12-20/h14-18H,2-13H2,1H3,(H2,21,22,24)	HXGHHMVEEJLYLB-UHFFFAOYSA-N	CCCC(C12CC3CC(C1)CC(C3)C2)NC(=S)NCC4CCCO4	C20H34N2OS	350.564				lincs	LSM-24353;	;formula	C20H34N2OS
chebi:27565		chebi:1789	chebi:20320	chebi:41152		4-aminosalicylic acid		2-HYDROXY-4-AMINOBENZOIC ACID	Nc1ccc(C(O)=O)c(O)c1	4-Aminosalicylate	InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)	p-aminosalicylic acid	PAS	Para-amino salicylic acid	Paser	4-Aminosalicylic acid	WUBBRNOQWQTFEX-UHFFFAOYSA-N	Aminosalicylic acid	C7H7NO3	153.13540	4-amino-2-hydroxybenzoic acid		chebi:22495		wikipedia	Aminosalicylic_Acid;	;lincs	LSM-5862;	;kegg	C02518	D00162;	;formula	C7H7NO3	153.13540;	;beilstein	473071;	;patent	DE50835	US427564	US2844625;	;pdbechem	BHA;	;reaxys	473071;	;cas	65-49-6;	;hmdb	HMDB14378;	;gmelin	306153;	;drugbank	DB00233;	;pmid	1650428	24663015	11621575	26596566
chebi:130313				1-[(2S,3S)-1-(cyclopropylmethyl)-3-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-1,6-diazaspiro[3.3]heptan-6-yl]-1-propanone		408.509	C25H29FN2O2	CCC(=O)N1CC2(C1)[C@H]([C@H](N2CC3CC3)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F	MMVJOWJTRVCHLX-VWNXMTODSA-N	InChI=1S/C25H29FN2O2/c1-2-23(30)27-15-25(16-27)24(22(14-29)28(25)13-17-6-7-17)19-10-8-18(9-11-19)20-4-3-5-21(26)12-20/h3-5,8-12,17,22,24,29H,2,6-7,13-16H2,1H3/t22-,24+/m1/s1				lincs	LSM-41862;	;formula	C25H29FN2O2
chebi:115329				N-[(5S,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide		InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-12-21(28-25(32)19-7-6-8-20(27)11-19)9-10-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17-,24+/m0/s1	485.549	C26H32FN3O5	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C	AWPMFDCDNKJCST-WOGXIUBCSA-N		chebi:24995		lincs	LSM-26786;	;formula	C26H32FN3O5
chebi:121378				4-hydroxy-1-(2-methylpropyl)-2-oxo-N-(2-sulfamoylphenyl)-3-quinolinecarboxamide		InChI=1S/C20H21N3O5S/c1-12(2)11-23-15-9-5-3-7-13(15)18(24)17(20(23)26)19(25)22-14-8-4-6-10-16(14)29(21,27)28/h3-10,12,24H,11H2,1-2H3,(H,22,25)(H2,21,27,28)	C20H21N3O5S	CC(C)CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3S(=O)(=O)N)O	MLWAJOFPYWTUTE-UHFFFAOYSA-N	415.465				lincs	LSM-32821;	;formula	C20H21N3O5S
chebi:115793				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		LSBAXAJPBMYKOG-TWOQFEAHSA-N	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C	C21H35N3O5S	441.587	InChI=1S/C21H35N3O5S/c1-7-10-24-12-15(2)20(28-5)13-23(4)21(25)18-9-8-17(22-30(6,26)27)11-19(18)29-14-16(24)3/h8-9,11,15-16,20,22H,7,10,12-14H2,1-6H3/t15-,16-,20+/m0/s1		chebi:24995		lincs	LSM-27250;	;formula	C21H35N3O5S
chebi:88567				2,4-Dimethyl-1-(1-methylethyl)-benzene		C11H16	AADQFNAACHHRLT-UHFFFAOYSA-N	CC(C)C=1C=CC(C)=CC1C	148.245	2,4-dimethyl-1-(propan-2-yl)benzene	InChI=1S/C11H16/c1-8(2)11-6-5-9(3)7-10(11)4/h5-8H,1-4H3				hmdb	HMDB61810;	;pmid	3383842	24421258	21079799;	;formula	C11H16
chebi:86824				lignin cw compound-3003		APPBYCVXYSCHKW-NSLJXJERSA-N	InChI=1S/C20H18O8/c1-26-15-9-12(4-7-18(21)22)3-6-14(15)28-17-11-13(5-8-19(23)24)10-16(27-2)20(17)25/h3-11,25H,1-2H3,(H,21,22)(H,23,24)/b7-4+,8-5+	COC=1C=C(C=CC1OC2=CC(/C=C/C(O)=O)=CC(=C2O)OC)/C=C/C(O)=O	C20H18O8	386.10016753599996		chebi:35618		formula	C20H18O8
chebi:41568				(2S)-2-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-phenyl-N-pyridin-4-ylacetamide		425.48630	(2S)-2-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-phenyl-N-pyridin-4-ylethanamide	C19H15N5O3S2	(2S)-2-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-phenyl-N-pyridin-4-ylacetamide	[H]N(C(=O)[C@@]([H])(N([H])S(=O)(=O)c1c([H])c([H])c([H])c2nsnc12)c1c([H])c([H])c([H])c([H])c1[H])c1c([H])c([H])nc([H])c1[H]	InChI=1S/C19H15N5O3S2/c25-19(21-14-9-11-20-12-10-14)17(13-5-2-1-3-6-13)24-29(26,27)16-8-4-7-15-18(16)23-28-22-15/h1-12,17,24H,(H,20,21,25)/t17-/m0/s1	ADRNPUSZBRQDBG-KRWDZBQOSA-N		chebi:35358		pdbechem	CM6;	;formula	C19H15N5O3S2
chebi:120697				3-[4-(4-morpholinylsulfonyl)phenyl]propanoic acid [2-(4-acetylanilino)-2-oxoethyl] ester		C23H26N2O7S	CC(=O)C1=CC=C(C=C1)NC(=O)COC(=O)CCC2=CC=C(C=C2)S(=O)(=O)N3CCOCC3	474.529	InChI=1S/C23H26N2O7S/c1-17(26)19-5-7-20(8-6-19)24-22(27)16-32-23(28)11-4-18-2-9-21(10-3-18)33(29,30)25-12-14-31-15-13-25/h2-3,5-10H,4,11-16H2,1H3,(H,24,27)	OHFXYPPZZVWAGN-UHFFFAOYSA-N		chebi:76224		lincs	LSM-32139;	;formula	C23H26N2O7S
chebi:104389				(4R,7S,8R)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		484.611	InChI=1S/C22H36N4O6S/c1-14(2)23-22(28)26-11-15(3)20(31-6)12-25(5)21(27)18-10-17(24-33(7,29)30)8-9-19(18)32-13-16(26)4/h8-10,14-16,20,24H,11-13H2,1-7H3,(H,23,28)/t15-,16+,20-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	VUTYSYZKXJFCMD-YRNRMSPPSA-N	C22H36N4O6S		chebi:24995		lincs	LSM-15753;	;formula	C22H36N4O6S
chebi:52551				stichloroside C1		(23S)-3beta-{[3-O-methyl-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-[3-O-methyl-beta-D-glucopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-6-deoxy-beta-D-glucopyranosyl-(1->2)]-beta-D-xylopyranosyl]oxy}-18-oxo-18,20-epoxy-9beta-lanost-7-en-23-yl acetate	InChI=1S/C68H110O32/c1-27(2)20-30(90-29(4)72)21-67(9)39-15-18-66(8)32-12-13-38-64(5,6)40(16-17-65(38,7)31(32)14-19-68(39,66)63(84)100-67)95-62-56(44(77)37(26-88-62)94-59-50(83)55(43(76)36(24-71)91-59)98-61-49(82)54(86-11)42(75)35(23-70)93-61)99-58-46(79)45(78)51(28(3)89-58)96-57-47(80)52(33(73)25-87-57)97-60-48(81)53(85-10)41(74)34(22-69)92-60/h12,27-28,30-31,33-62,69-71,73-83H,13-26H2,1-11H3/t28-,30+,31-,33-,34-,35-,36-,37-,38+,39-,40+,41-,42-,43-,44+,45-,46-,47-,48-,49-,50-,51-,52+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62+,65-,66+,67+,68-/m1/s1	1439.58180	OHVCWYKNFLTBKL-KEHXOTTASA-N	C68H110O32	[H][C@@]12CC[C@]34C(=O)O[C@@](C)(C[C@H](CC(C)C)OC(C)=O)[C@@]3([H])CC[C@@]4(C)C1=CC[C@@]1([H])C(C)(C)[C@H](CC[C@]21C)O[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O				beilstein	5326945;	;formula	C68H110O32
chebi:2632				Americine		SBDJWBSJRCPRDV-DAEFBSHISA-N	Americine	CN[C@@H](C(C)C)C(=O)N[C@H]1[C@@H](Oc2ccc(cc2)\\C=C/NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C	InChI=1S/C31H39N5O4/c1-18(2)26(32-5)30(38)36-27-28(19(3)4)40-22-12-10-20(11-13-22)14-15-33-29(37)25(35-31(27)39)16-21-17-34-24-9-7-6-8-23(21)24/h6-15,17-19,25-28,32,34H,16H2,1-5H3,(H,33,37)(H,35,39)(H,36,38)/b15-14-/t25-,26-,27-,28-/m0/s1	C31H39N5O4	545.674		chebi:23449		cas	18867-84-0;	;kegg	C09996;	;knapsack	C00001991;	;formula	C31H39N5O4
chebi:76352				octanedioyl-CoA		InChI=1S/C29H48N7O19P3S/c1-29(2,24(42)27(43)32-10-9-18(37)31-11-12-59-20(40)8-6-4-3-5-7-19(38)39)14-52-58(49,50)55-57(47,48)51-13-17-23(54-56(44,45)46)22(41)28(53-17)36-16-35-21-25(30)33-15-34-26(21)36/h15-17,22-24,28,41-42H,3-14H2,1-2H3,(H,31,37)(H,32,43)(H,38,39)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t17-,22-,23-,24+,28-/m1/s1	suberoyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC(O)=O	C29H48N7O19P3S	suberoyl-coenzyme A	DBCRIBJPCBKAME-NOQDIWQESA-N	octanedioyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxyheptanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	923.71300		chebi:37555		formula	C29H48N7O19P3S
chebi:2811				Arctolide		C17H20O6	XRCCPOSHMKZPFI-IHFPKREYSA-N	CC(=O)O[C@H]1C[C@H]2[C@]3(CO3)C[C@@H]3OC(=O)C(=C)[C@H]3C[C@@]2(O)C1=C	InChI=1S/C17H20O6/c1-8-11-5-17(20)9(2)12(22-10(3)18)4-14(17)16(7-21-16)6-13(11)23-15(8)19/h11-14,20H,1-2,4-7H2,3H3/t11-,12+,13+,14+,16-,17-/m1/s1	Arctolide	320.338		chebi:37667		cas	64390-62-1;	;kegg	C09298;	;knapsack	C00003216;	;formula	C17H20O6
chebi:100580				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		ALLGXHRZPBERLG-BOKITCOWSA-N	454.516	C25H30N2O6	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)COC	InChI=1S/C25H30N2O6/c1-15(16-6-4-3-5-7-16)26-23(29)12-18-11-20-19-10-17(27-24(30)14-31-2)8-9-21(19)33-25(20)22(13-28)32-18/h3-10,15,18,20,22,25,28H,11-14H2,1-2H3,(H,26,29)(H,27,30)/t15-,18+,20-,22+,25+/m1/s1				lincs	LSM-11954;	;formula	C25H30N2O6
chebi:128512				LSM-40066		ARXXSDYOSSAWCH-DZFGPLHGSA-N	CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC	InChI=1S/C23H31N3O5/c1-25-12-10-17-7-9-20(29-3)21(31-17)15-30-19-8-6-16(14-24)13-18(19)23(28)26(2)11-4-5-22(25)27/h6,8,13,17,20-21H,4-5,7,9-12,15H2,1-3H3/t17-,20-,21+/m0/s1	C23H31N3O5	429.510		chebi:24995		lincs	LSM-40066;	;formula	C23H31N3O5
chebi:113818				1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		511.614	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@@H](C)CO	FNAJZGJPYUNJBY-YDHSSHFGSA-N	C27H37N5O5	InChI=1S/C27H37N5O5/c1-17(2)28-26(35)30-22-13-9-12-21-24(22)37-23(18(3)14-32(25(21)34)19(4)16-33)15-31(5)27(36)29-20-10-7-6-8-11-20/h6-13,17-19,23,33H,14-16H2,1-5H3,(H,29,36)(H2,28,30,35)/t18-,19-,23-/m0/s1				lincs	LSM-25250;	;formula	C27H37N5O5
chebi:98440				2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide		CCCNC(=O)N[C@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NCCC2=CC=CC=C2	375.463	C20H29N3O4	UYZCTKNUILRIOW-OKZBNKHCSA-N	InChI=1S/C20H29N3O4/c1-2-11-22-20(26)23-17-9-8-16(27-18(17)14-24)13-19(25)21-12-10-15-6-4-3-5-7-15/h3-9,16-18,24H,2,10-14H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17-,18+/m0/s1				lincs	LSM-9819;	;formula	C20H29N3O4
chebi:101873				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC)C	C23H35N3O5	InChI=1S/C23H35N3O5/c1-7-21(27)24-17-9-10-19-18(11-17)23(29)25(5)13-20(30-6)15(3)12-26(22(28)8-2)16(4)14-31-19/h9-11,15-16,20H,7-8,12-14H2,1-6H3,(H,24,27)/t15-,16-,20+/m0/s1	ILJGMXMVVDGLNM-TWOQFEAHSA-N	433.542		chebi:24995		lincs	LSM-13234;	;formula	C23H35N3O5
chebi:31544				Epinorlycoramine		InChI=1S/C16H21NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-3,11,13,17-18H,4-9H2,1H3/t11-,13+,16+/m1/s1	Epinorlycoramine	275.343	C16H21NO3	COc1ccc2CNCC[C@@]34CC[C@@H](O)C[C@@H]3Oc1c24	LBIHNERKYNXGRF-FFSVYQOJSA-N				kegg	C12234;	;formula	C16H21NO3
chebi:121002				N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide		InChI=1S/C23H24F3N3O4/c24-23(25,26)22(31)29(13-15-6-7-18-19(12-15)33-14-32-18)20(16-8-10-27-11-9-16)21(30)28-17-4-2-1-3-5-17/h6-12,17,20H,1-5,13-14H2,(H,28,30)	C1CCC(CC1)NC(=O)C(C2=CC=NC=C2)N(CC3=CC4=C(C=C3)OCO4)C(=O)C(F)(F)F	C23H24F3N3O4	463.450	SJPMJEFOOPSVQC-UHFFFAOYSA-N				lincs	LSM-32445;	;formula	C23H24F3N3O4
chebi:85323				4-hydroxy-1-isobutyl-N-(5-methyl-1,3-thiazol-2-yl)-2-oxoquinoline-3-carboxamide		InChI=1S/C18H19N3O3S/c1-10(2)9-21-13-7-5-4-6-12(13)15(22)14(17(21)24)16(23)20-18-19-8-11(3)25-18/h4-8,10,22H,9H2,1-3H3,(H,19,20,23)	4-hydroxy-1-(2-methylpropyl)-N-(5-methyl-1,3-thiazol-2-yl)-2-oxo-1,2-dihydroquinoline-3-carboxamide	357.42700	AC1LJIHT	MolPort-001-731-685	C18H19N3O3S	CC(C)Cn1c2ccccc2c(O)c(C(=O)Nc2ncc(C)s2)c1=O	STK018544	QSZAFLFWFQTCJK-UHFFFAOYSA-N	AGN-PC-0AAHJ9		chebi:29347		reaxys	26434477;	;formula	C18H19N3O3S;	;pmid	21390037
chebi:78247				(4S)-4-hydroxy-L-isoleucine zwitterion		OSCCDBFHNMXNME-YUPRTTJUSA-N	2-azaniumyl-2,3,5-trideoxy-3-methyl-L-ribonate	InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5-/m0/s1	C[C@H](O)[C@H](C)[C@H]([NH3+])C([O-])=O	C6H13NO3	(2S,3R,4S)-4-hydroxyisoleucine	2-ammonio-2,3,5-trideoxy-3-methyl-L-ribonate	147.17230	(4S)-4-hydroxy-L-isoleucine				formula	C6H13NO3
chebi:123227				1-[(2,4-dichlorophenyl)methyl]-4-(methylthio)-2-oxo-6-phenyl-3-pyridinecarbonitrile		AWRHBIJUBLUIGV-UHFFFAOYSA-N	InChI=1S/C20H14Cl2N2OS/c1-26-19-10-18(13-5-3-2-4-6-13)24(20(25)16(19)11-23)12-14-7-8-15(21)9-17(14)22/h2-10H,12H2,1H3	401.311	CSC1=C(C(=O)N(C(=C1)C2=CC=CC=C2)CC3=C(C=C(C=C3)Cl)Cl)C#N	C20H14Cl2N2OS				lincs	LSM-34669;	;formula	C20H14Cl2N2OS
chebi:96063				N-[[(2S,3R)-8-[4-[dimethylamino(oxo)methyl]phenyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-pyridinecarboxamide		545.631	C30H35N5O5	XRFBPINVKMLPSW-XMERXJNXSA-N	InChI=1S/C30H35N5O5/c1-19-16-35(20(2)18-36)30(39)25-14-24(21-6-8-22(9-7-21)28(37)33(3)4)15-32-27(25)40-26(19)17-34(5)29(38)23-10-12-31-13-11-23/h6-15,19-20,26,36H,16-18H2,1-5H3/t19-,20-,26-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@@H]1CN(C)C(=O)C4=CC=NC=C4)[C@H](C)CO				lincs	LSM-7442;	;formula	C30H35N5O5
chebi:123888				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CNC)[C@H](C)CO	C23H30N4O4	FZIMPWDREOYZDI-MRUHUIDDSA-N	426.510	InChI=1S/C23H30N4O4/c1-15-13-27(16(2)14-28)22(29)11-18-10-19(4-5-20(18)31-21(15)12-24-3)26-23(30)17-6-8-25-9-7-17/h4-10,15-16,21,24,28H,11-14H2,1-3H3,(H,26,30)/t15-,16+,21-/m0/s1		chebi:25529		lincs	LSM-35330;	;formula	C23H30N4O4
chebi:5603				Halazepam		C17H12ClF3N2O	Halazepam	Paxipam (TN)				cas	23092-17-3;	;kegg	D00338;	;formula	C17H12ClF3N2O
chebi:32867				D-prolinate		C5H8NO2	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m1/s1	D-prolinate	114.12250	ONIBWKKTOPOVIA-SCSAIBSYSA-M	(2R)-pyrrolidine-2-carboxylate	D-proline anion	[O-]C(=O)[C@H]1CCCN1		chebi:32871		gmelin	533350;	;formula	C5H8NO2
chebi:87390				3-oxobutyl acetate		NWCYECXHIYEBJE-UHFFFAOYSA-N	InChI=1S/C6H10O3/c1-5(7)3-4-9-6(2)8/h3-4H2,1-2H3	CC(=O)CCOC(C)=O	3-oxobutyl acetate	130.14180	C6H10O3		chebi:47622		reaxys	1754095;	;formula	C6H10O3
chebi:74285				(13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(13Z,16Z,19Z,22Z)-octacosatetraenoyl-coenzyme A(4-)	C49H78N7O17P3S	all-cis-octacosatetranoyl-coenzyme A(4-) (omega-6)	XZJYJSSUQOWWAC-OIWJCRNUSA-J	(13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA	all-cis-octacosatetraenoyl-CoA(4-) (omega-6)	1162.16700	InChI=1S/C49H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h8-9,11-12,14-15,17-18,36-38,42-44,48,59-60H,4-7,10,13,16,19-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-4/b9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C28:4(omega-6)-CoA(4-)		chebi:77330		formula	C49H78N7O17P3S
chebi:120388				N-[(2S,3S,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide		CCC(=O)N[C@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NCC2=CC(=CC(=C2)F)F	368.376	InChI=1S/C18H22F2N2O4/c1-2-17(24)22-15-4-3-14(26-16(15)10-23)8-18(25)21-9-11-5-12(19)7-13(20)6-11/h3-7,14-16,23H,2,8-10H2,1H3,(H,21,25)(H,22,24)/t14-,15-,16+/m0/s1	C18H22F2N2O4	KYVBJMXDLCPPRO-HRCADAONSA-N				lincs	LSM-31831;	;formula	C18H22F2N2O4
chebi:92187				1-[4-(4-bromophenyl)-2-thiazolyl]-4-piperidinecarbonitrile		InChI=1S/C15H14BrN3S/c16-13-3-1-12(2-4-13)14-10-20-15(18-14)19-7-5-11(9-17)6-8-19/h1-4,10-11H,5-8H2	CHICKUIQNQRQIU-UHFFFAOYSA-N	C1CN(CCC1C#N)C2=NC(=CS2)C3=CC=C(C=C3)Br	348.262	C15H14BrN3S		chebi:23665		lincs	LSM-2221;	;formula	C15H14BrN3S
chebi:87058				lipid IIB(2-)		lipid IIB	4-azaniumyl-4-deoxy-beta-L-arabinopyranosyl 2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphonato-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-(hexadecanoyloxy)tetradecanoyl]amino}-alpha-D-glucopyranosyl phosphate	CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC	1773.23080	C89H167N3O27P2	KQPSNVBCBKBYRA-MVRMDACESA-L	InChI=1S/C89H169N3O27P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-76(99)112-70(58-53-48-43-38-30-25-20-15-10-5)63-75(98)92-79-85(115-77(100)61-68(95)56-51-46-41-36-28-23-18-13-8-3)82(103)73(114-88(79)118-121(108,109)119-89-83(104)81(102)71(90)65-110-89)66-111-87-80(91-74(97)60-67(94)55-50-45-40-35-27-22-17-12-7-2)86(84(72(64-93)113-87)117-120(105,106)107)116-78(101)62-69(96)57-52-47-42-37-29-24-19-14-9-4/h67-73,79-89,93-96,102-104H,6-66,90H2,1-5H3,(H,91,97)(H,92,98)(H,108,109)(H2,105,106,107)/p-2/t67-,68-,69-,70-,71+,72-,73-,79-,80-,81+,82-,83-,84-,85-,86-,87-,88-,89-/m1/s1		chebi:60086		metacyc	CPD-17524;	;formula	C89H167N3O27P2
chebi:114193				(3S)-6,7-dimethoxy-3-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one		CN1CCC2=CC3=C(C=C2[C@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3	JZUTXVTYJDCMDU-OALUTQOASA-N	383.395	InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-/m0/s1	C21H21NO6				lincs	LSM-25644;	;formula	C21H21NO6
chebi:50145				fenpropimorph		C20H33NO	fenpropimorphe	(2R,6S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine	Forbel 750	cis-2,6-dimethyl-4-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)morpholine	Funbas	Mistral	BAS 421F	Ro 14-3169/000	cis-4-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)-2,6-dimethylmorpholine	BAS 42100F	fenpropimorph cis-form	Mildofix	fenpropimorph	(+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)-2,6-dimethylmorpholine	303.48210	cis-4-(3-(p-tert-butylphenyl)-2-methylpropyl)-2,6-dimethylmorpholine				wikipedia	Fenpropimorph;	;beilstein	884767;	;kegg	C18787;	;formula	C20H33NO;	;pesticides	fenpropimorph;	;cas	67564-91-4;	;patent	EP0645458;	;pmid	3223956	22015243	21085999	8067730	3771458	1929324;	;reaxys	884767	8703752
chebi:51302				anthracene-9,10-dinitrile		228.24820	9,10-Dicyanoanthracen	9,10-dicyanoanthracene	N#Cc1c2ccccc2c(C#N)c2ccccc12	9,10-anthracenedicarbonitrile	anthracene-9,10-dicarbonitrile	C16H8N2	BIOPPFDHKHWJIA-UHFFFAOYSA-N	InChI=1S/C16H8N2/c17-9-15-11-5-1-2-6-12(11)16(10-18)14-8-4-3-7-13(14)15/h1-8H		chebi:51303	chebi:51301		beilstein	1646384;	;formula	C16H8N2;	;gmelin	1224537;	;cas	1217-45-4;	;pmid	20661499;	;reaxys	1646384
chebi:63317				barium chloride		BaCl2	208.23300	barium dichloride	[Cl-].[Cl-].[Ba++]	WDIHJSXYQDMJHN-UHFFFAOYSA-L	InChI=1S/Ba.2ClH/h;2*1H/q+2;;/p-2				wikipedia	Barium_chloride;	;formula	BaCl2;	;cas	10361-37-2;	;metacyc	CPD0-1592;	;reaxys	1209229	8128158;	;pmid	21601246
chebi:74164				nitrocyclohexane		C6H11NO2	nitrocyclohexane	[O-][N+](=O)C1CCCCC1	1-nitrocyclohexane	InChI=1S/C6H11NO2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2	1-nitrocyclohexan	NJNQUTDUIPVROZ-UHFFFAOYSA-N	129.15700				beilstein	907243;	;formula	C6H11NO2;	;cas	1122-60-7;	;patent	CN101074198;	;pmid	22538	7762004;	;metacyc	CPD-8139
chebi:118784				N-[(2R,3R,6R)-6-[2-(4-cyclopropyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzenesulfonamide		DBHQDXKAYSPQOJ-SUMDDJOVSA-N	C1C[C@H]([C@@H](O[C@H]1CCN2C=C(N=N2)C3CC3)CO)NS(=O)(=O)C4=CC=C(C=C4)F	InChI=1S/C19H25FN4O4S/c20-14-3-6-16(7-4-14)29(26,27)22-17-8-5-15(28-19(17)12-25)9-10-24-11-18(21-23-24)13-1-2-13/h3-4,6-7,11,13,15,17,19,22,25H,1-2,5,8-10,12H2/t15-,17-,19+/m1/s1	424.491	C19H25FN4O4S				lincs	LSM-30233;	;formula	C19H25FN4O4S
chebi:119202				LSM-30651		InChI=1S/C27H37N3O4/c1-18(2)28-27(33)29(5)15-25-19(3)14-30(20(4)16-31)26(32)24-13-9-8-12-23(24)22-11-7-6-10-21(22)17-34-25/h6-13,18-20,25,31H,14-17H2,1-5H3,(H,28,33)/t19-,20+,25+/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	467.601	C27H37N3O4	LMVCYSKFVOVAPA-RNHFSVANSA-N				lincs	LSM-30651;	;formula	C27H37N3O4
chebi:16199		chebi:46379	chebi:9888	chebi:27218	chebi:15292		urea		uree	60.05534	ur	Harnstoff	carbamide	NC(N)=O	urea	Carbamide	H2NC(O)NH2	Karbamid	UREA	Urea	CH4N2O	carbonyldiamide	XSQUKJJJFZCRTK-UHFFFAOYSA-N	InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)	E927b		chebi:29347		wikipedia	Urea;	;um-bbd_compid	c0165;	;pdbechem	URE;	;kegg	D00023	C00086;	;formula	CH4N2O;	;cas	57-13-6;	;metacyc	UREA;	;ecmdb	ECMDB04172;	;pmid	18037357	22770225;	;beilstein	635724;	;hmdb	HMDB00294;	;knapsack	C00007314;	;gmelin	1378;	;drugbank	DB03904;	;ymdb	YMDB00003;	;reaxys	635724
chebi:111193				1-(4-methoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea		C14H15N3OS	FJBXOQUCCBQUIY-UHFFFAOYSA-N	273.355	CC1=NC(=CC=C1)NC(=S)NC2=CC=C(C=C2)OC	InChI=1S/C14H15N3OS/c1-10-4-3-5-13(15-10)17-14(19)16-11-6-8-12(18-2)9-7-11/h3-9H,1-2H3,(H2,15,16,17,19)				lincs	LSM-22649;	;formula	C14H15N3OS
chebi:79937				bis(2-butoxyethyl)phthalate		366.44860	bis(2-butoxyethyl) benzene-1,2-dicarboxylate	CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC	CMCJNODIWQEOAI-UHFFFAOYSA-N	beta-Butoxyethyl phthalate	C20H30O6	InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3		chebi:35484		cas	117-83-9;	;kegg	C15438;	;reaxys	2006754;	;formula	C20H30O6
chebi:65540				caesalpinin D		(3bS,5aR,6S,6aR,10S,10aS,10bS,10cR)-6a-hydroxy-7,7,10a-trimethyl-4-oxo-3b,5a,6,6a,7,8,9,10,10a,10b,10c,11-dodecahydro-4H-phenanthro[3,2-b:10,1-b'c']difuran-6,10-diyl diacetate	C24H30O8	[H][C@@]12OC(=O)[C@]3([H])c4ccoc4C[C@@]([H])([C@@]13[H])[C@@]1(C)[C@H](CCC(C)(C)[C@]1(O)[C@H]2OC(C)=O)OC(C)=O	446.49020	InChI=1S/C24H30O8/c1-11(25)30-16-6-8-22(3,4)24(28)20(31-12(2)26)19-18-14(23(16,24)5)10-15-13(7-9-29-15)17(18)21(27)32-19/h7,9,14,16-20,28H,6,8,10H2,1-5H3/t14-,16-,17+,18+,19+,20-,23-,24+/m0/s1	QAYOIGPJKWWLOT-WXRFRXGMSA-N		chebi:47622	chebi:37407	chebi:49193	chebi:26878		reaxys	10734902;	;formula	C24H30O8;	;pmid	15921414
chebi:129898				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide		724.833	InChI=1S/C35H47F3N4O7S/c1-22-18-42(23(2)21-43)34(44)30-17-29(40-50(45,46)33-25(4)39-49-26(33)5)14-15-31(30)48-24(3)9-7-8-16-47-32(22)20-41(6)19-27-10-12-28(13-11-27)35(36,37)38/h10-15,17,22-24,32,40,43H,7-9,16,18-21H2,1-6H3/t22-,23-,24-,32+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	CBAAPWVHONFTKW-OMFJNPMTSA-N	C35H47F3N4O7S		chebi:24995		lincs	LSM-41449;	;formula	C35H47F3N4O7S
chebi:128481				LSM-40035		QSJJIXXWPSYZRO-WLKXKRCBSA-N	InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-11-16(12-24)5-7-19(18)30-10-9-17-6-8-20(29-4)21(31-17)14-26(3)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17-,20+,21-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C	C23H31N3O5	429.510		chebi:24995		lincs	LSM-40035;	;formula	C23H31N3O5
chebi:3312				calcium dichloride		110.98340	calcium dichloride	calcium chloride	[Cl-].[Cl-].[Ca++]	Calcium chloride anhydrous	UXVMQQNJUSDDNG-UHFFFAOYSA-L	InChI=1S/Ca.2ClH/h;2*1H/q+2;;/p-2	[CaCl2]	CaCl2	calcium chloride anhydrous				wikipedia	Calcium_Chloride;	;kegg	C08130;	;formula	CaCl2;	;cas	10043-52-4;	;drugbank	DB01164;	;molbase	1869
chebi:96919				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid propan-2-yl ester		C20H35N5O5	InChI=1S/C20H35N5O5/c1-14(2)30-20(28)23(5)11-18-15(3)9-25(16(4)12-26)19(27)7-6-8-24-10-17(13-29-18)21-22-24/h10,14-16,18,26H,6-9,11-13H2,1-5H3/t15-,16+,18-/m1/s1	425.523	FYUBIBUWDYYNKH-SOLBZPMBSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC(C)C)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8298;	;formula	C20H35N5O5
chebi:85295				N-capryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-)		C49H91NO9P	1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(N-decanoyl)-ethanolamine	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)CCCCCCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	2-(decanoylamino)ethyl (2R)-3-(hexadecanoyloxy)-2-{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}propyl phosphate	InChI=1S/C49H92NO9P/c1-4-7-10-13-16-18-20-22-23-25-27-29-32-35-38-41-49(53)59-46(44-56-48(52)40-37-34-31-28-26-24-21-19-17-14-11-8-5-2)45-58-60(54,55)57-43-42-50-47(51)39-36-33-30-15-12-9-6-3/h16,18,22-23,46H,4-15,17,19-21,24-45H2,1-3H3,(H,50,51)(H,54,55)/p-1/b18-16-,23-22-/t46-/m1/s1	N-decanoyl-1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine(1-)	CRESRYICDIWDAA-WAKCMLBPSA-M	869.22250		chebi:62537		pmid	16527816;	;formula	C49H91NO9P
chebi:112023				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		483.604	InChI=1S/C26H37N5O4/c1-6-7-25(32)29-21-8-9-23-22(10-21)26(33)30(4)15-24(34-5)18(2)13-31(19(3)16-35-23)14-20-11-27-17-28-12-20/h8-12,17-19,24H,6-7,13-16H2,1-5H3,(H,29,32)/t18-,19+,24+/m1/s1	XOGLRDBIQQOPTC-IMWIBFENSA-N	C26H37N5O4	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C		chebi:24995		lincs	LSM-23436;	;formula	C26H37N5O4
chebi:129650				1-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea		590.668	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	NGRSXEMLDRQNMH-PHKGMDLESA-N	InChI=1S/C32H38N4O7/c1-20-15-36(21(2)18-37)31(38)26-14-24(34-32(39)33-23-6-9-25(40-4)10-7-23)8-12-27(26)43-30(20)17-35(3)16-22-5-11-28-29(13-22)42-19-41-28/h5-14,20-21,30,37H,15-19H2,1-4H3,(H2,33,34,39)/t20-,21+,30-/m1/s1	C32H38N4O7				lincs	LSM-41201;	;formula	C32H38N4O7
chebi:51458				(+)-epi-isozizaene		C[C@H]1CCC2=C(C)C(C)(C)[C@H]3CC[C@@]12C3	204.35110	CYLSPJUZBPWJGC-ITDIGPHOSA-N	InChI=1S/C15H24/c1-10-5-6-13-11(2)14(3,4)12-7-8-15(10,13)9-12/h10,12H,5-9H2,1-4H3/t10-,12-,15+/m0/s1	(3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulene	(+)-epi-isozizaene	(1R,2S,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-ene	C15H24				pdbechem	EL3;	;kegg	C16269;	;formula	C15H24
chebi:73169				L-BMAA		C4H10N2O2	InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1	BMAA	3-(methylamino)-L-alanine	118.13440	L-alpha-amino-beta-(methylamino)propanoic acid	beta-N-methylamino-L-alanine	UJVHVMNGOZXSOZ-VKHMYHEASA-N	L-alpha-amino-beta-(methylamino)propionic acid	CNC[C@H](N)C(O)=O		chebi:83822	chebi:35987		wikipedia	BMAA;	;kegg	C08291;	;formula	C4H10N2O2;	;cas	15920-93-1;	;reaxys	4781252;	;knapsack	C00001380;	;pmid	19114054	19272457	20561540	23047912	23146671	23123117	19929728	22069578	21236519	22214351	23508043	21057660	23180086	23246360	2666171	19309437	23328118
chebi:118366				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-3-methoxybenzenesulfonamide		502.585	MKOAEKBYEUHALQ-JBUDQFAYSA-N	InChI=1S/C24H30N4O6S/c1-32-18-6-5-7-19(14-18)35(30,31)26-21-11-10-17(34-24(21)16-29)12-13-28-15-22(25-27-28)20-8-3-4-9-23(20)33-2/h3-9,14-15,17,21,24,26,29H,10-13,16H2,1-2H3/t17-,21-,24-/m0/s1	COC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCN3C=C(N=N3)C4=CC=CC=C4OC	C24H30N4O6S				lincs	LSM-29815;	;formula	C24H30N4O6S
chebi:116824				LSM-28275		InChI=1S/C25H26N4O5/c1-31-16-8-5-7-14(11-16)22-21-17(9-6-10-18(21)30)26-25-27-24(28-29(22)25)15-12-19(32-2)23(34-4)20(13-15)33-3/h5,7-8,11-13,21-22H,6,9-10H2,1-4H3	XCCGRPBTRMJBHY-UHFFFAOYSA-N	462.499	C25H26N4O5	COC1=CC=CC(=C1)C2C3C(=NC4=NC(=NN24)C5=CC(=C(C(=C5)OC)OC)OC)CCCC3=O				lincs	LSM-28275;	;formula	C25H26N4O5
chebi:65977				glycyrrhizol B		COc1cc(O)cc2OCc3c(oc4c5C=CC(C)(C)Oc5ccc34)-c12	BKLGAGSBCOUJGV-UHFFFAOYSA-N	C21H18O5	InChI=1S/C21H18O5/c1-21(2)7-6-13-15(26-21)5-4-12-14-10-24-17-9-11(22)8-16(23-3)18(17)20(14)25-19(12)13/h4-9,22H,10H2,1-3H3	350.36460	7-hydroxy-5-methoxy-2'',2''-dimethyl-2H-pyrano[3',4',5'',6'']-pterocarpene	12-methoxy-3,3-dimethyl-3H,7H-furo[3,2-c:5,4-f']dichromen-10-ol		chebi:25698		reaxys	18589783;	;formula	C21H18O5;	;pmid	16441081
chebi:68537				1-oleoyl-2-palmitoyl-3-alpha-D-glucosyl-sn-glycerol		757.08930	(2S)-3-(alpha-D-glucopyranosyloxy)-2-(hexadecanoyloxy)propyl (9Z)-hexadec-9-enoate	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\\C=C/CCCCCCCC	JBZBYHKCRFIXBI-PPEXIWMNSA-N	InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3/b18-17-/t36-,37-,40-,41+,42-,43+/m1/s1	C43H80O10	1-O-oleoyl-2-O-palmitoyl-3-O-alpha-D-glucosyl-sn-glycerol	Glc-DAG-s4		chebi:67149		pmid	21892173;	;formula	C43H80O10
chebi:68005				lehualide E		COc1c(C)c(C\\C=C(/C)CCCCCCc2ccccc2)oc(=O)c1OC	InChI=1S/C24H32O4/c1-18(12-8-5-6-9-13-20-14-10-7-11-15-20)16-17-21-19(2)22(26-3)23(27-4)24(25)28-21/h7,10-11,14-16H,5-6,8-9,12-13,17H2,1-4H3/b18-16+	DIYBBDCQEOAATG-FBMGVBCBSA-N	384.50850	C24H32O4	3,4-dimethoxy-5-methyl-6-[(2E)-3-methyl-9-phenylnon-2-en-1-yl]-2H-pyran-2-one		chebi:75885	chebi:25698		reaxys	21452354;	;formula	C24H32O4;	;pmid	21351759
chebi:20629				5-phosphoribosyl-ATP		5-phosphoribosyl-ATPs	(5-phosphoribofuranosyl)adenosine 5'-(tetrahydrogen triphosphate)	C15H25N5O20P4				formula	C15H25N5O20P4
chebi:113227				N-butyl-2-[[6-(4-morpholinyl)-4-oxo-3-(2-phenylethyl)-2-quinazolinyl]thio]acetamide		FAHIGMPLTGSOSF-UHFFFAOYSA-N	C26H32N4O3S	480.624	InChI=1S/C26H32N4O3S/c1-2-3-12-27-24(31)19-34-26-28-23-10-9-21(29-14-16-33-17-15-29)18-22(23)25(32)30(26)13-11-20-7-5-4-6-8-20/h4-10,18H,2-3,11-17,19H2,1H3,(H,27,31)	CCCCNC(=O)CSC1=NC2=C(C=C(C=C2)N3CCOCC3)C(=O)N1CCC4=CC=CC=C4				lincs	LSM-24638;	;formula	C26H32N4O3S
chebi:80944				tribuloside		InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4E-1-benzopyran-3-yl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside	594.51960	O[C@@H]1[C@@H](COC(=O)\\C=C\\c2ccc(O)cc2)O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@H]1O	kaempferol-3-O-beta-D-(6''-(E)-p-coumaroyl)-glucopyranoside	DVGGLGXQSFURLP-VWMSDXGPSA-N	C30H26O13		chebi:36087		kegg	C17140;	;formula	C30H26O13;	;patent	CN1857471;	;pmid	24443810	17504571	25348942;	;knapsack	C00034908;	;reaxys	3642768
chebi:49703				latrunculin B		NSHPHXHGRHSMIK-JRIKCGFMSA-N	InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1	[H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\\C=C/CC\\C(C)=C/C(=O)O2)O1	(+)-latrunculin B	C20H29NO5S	(4R)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one	LATRUNCULIN B	Lat B	395.51300	LAT-B		chebi:25106	chebi:59780		cas	76343-94-7;	;pdbechem	LAB;	;pmid	18342638	23541521	23727052	23935614	23341780	21831923	22138731	22247475	23483897	22175603	16499319	14613176;	;formula	C20H29NO5S;	;reaxys	5456050
chebi:59972				1-propylpyrraline		propyl pyrraline	5-(hydroxymethyl)-1-propylpyrrole-2-carbaldehyde	CCCn1c(CO)ccc1C=O	C9H13NO2	InChI=1S/C9H13NO2/c1-2-5-10-8(6-11)3-4-9(10)7-12/h3-4,6,12H,2,5,7H2,1H3	5-(hydroxymethyl)-1-propyl-1H-pyrrole-2-carbaldehyde	167.20500	N-propylpyrraline	DPZNMIQXNXMOMU-UHFFFAOYSA-N		chebi:131546		beilstein	7020681;	;reaxys	7020681;	;formula	C9H13NO2;	;pmid	1556177	2917974
chebi:95364				(2S,3R,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-2-azetidinecarbonitrile		411.429	C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)C(=O)C4=CN=CC=C4)CO)F	C25H18FN3O2	NFTCJLSEEOPUCW-WXFUMESZSA-N	InChI=1S/C25H18FN3O2/c26-21-6-2-1-4-18(21)10-7-17-8-11-19(12-9-17)24-22(14-27)29(23(24)16-30)25(31)20-5-3-13-28-15-20/h1-6,8-9,11-13,15,22-24,30H,16H2/t22-,23-,24-/m1/s1				lincs	LSM-6743;	;formula	C25H18FN3O2
chebi:91547				2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid		424.490	InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)	C24H28N2O5	CCOC(=O)C(CCC1=CC=CC=C1)NC2CCC3=CC=CC=C3N(C2=O)CC(=O)O	XPCFTKFZXHTYIP-UHFFFAOYSA-N		chebi:46874		lincs	LSM-1336;	;formula	C24H28N2O5
chebi:29284				peroxydiphosphoric acid		InChI=1S/H4O8P2/c1-9(2,3)7-8-10(4,5)6/h(H2,1,2,3)(H2,4,5,6)	peroxydiphosphoric acid	NUGJFLYPGQISPX-UHFFFAOYSA-N	H4O8P2	OP(O)(=O)OOP(O)(O)=O	H4P2O8	[(HO)2P(O)OOP(O)(OH)2]	193.97448	mu-peroxido-bis(dihydroxidooxidophosphorus)				formula	H4O8P2
chebi:28436		chebi:23600	chebi:4382		delphinidin		3,3',4',5,5',7-Hexahydroxyflavylium	3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium	Oc1cc(O)c2cc(O)c([o+]c2c1)-c1cc(O)c(O)c(O)c1	C15H11O7	InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1	303.24360	JKHRCGUTYDNCLE-UHFFFAOYSA-O		chebi:16366		wikipedia	Delphinidin;	;cas	13270-61-6;	;kegg	C05908;	;formula	C15H11O7;	;lipid_maps_instance	LMPK12010001;	;beilstein	1691007;	;pmid	11906973	18948740	12871827	16902416	23129091;	;knapsack	C00020091;	;reaxys	1691007
chebi:29000		chebi:20744	chebi:2225		(2E,4E)-3,8,8,8-tetrachloro-7-(4-chlorophenyl)-2-hydroxy-6-oxo-octa-2,4-dienoate		C14H8Cl5O4	417.47600	O\\C(C([O-])=O)=C(Cl)/C=C\\C(=O)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl	HXBWHTRCTIAYBX-ZCRLHDOISA-M	InChI=1S/C14H9Cl5O4/c15-8-3-1-7(2-4-8)11(14(17,18)19)10(20)6-5-9(16)12(21)13(22)23/h1-6,11,21H,(H,22,23)/p-1/b6-5-,12-9+	(2E,4Z)-3,8,8,8-tetrachloro-7-(4-chlorophenyl)-2-hydroxy-6-oxoocta-2,4-dienoate	6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E-dienoate		chebi:35976	chebi:36059		um-bbd_compid	c0421;	;kegg	C06651;	;formula	C14H8Cl5O4
chebi:91517				9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol		C16H16ClNO2	C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3	289.757	InChI=1S/C16H16ClNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2	GHWJEDJMOVUXEC-UHFFFAOYSA-N				lincs	LSM-1301;	;formula	C16H16ClNO2
chebi:123928				1-(4-fluorophenyl)-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		InChI=1S/C24H31FN4O6S/c1-15-12-29(16(2)14-30)23(31)20-11-19(27-24(32)26-18-7-5-17(25)6-8-18)9-10-21(20)35-22(15)13-28(3)36(4,33)34/h5-11,15-16,22,30H,12-14H2,1-4H3,(H2,26,27,32)/t15-,16+,22+/m0/s1	MLGOEVOOOJSBLY-WJONJSRFSA-N	C24H31FN4O6S	522.592	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO				lincs	LSM-35370;	;formula	C24H31FN4O6S
chebi:66152				kweichowenol B		384.37930	PCFGXGDGOLIQTE-TWFHAPMSSA-N	C21H20O7	O[C@@H]1[C@@H](OC(=O)c2ccccc2)C=C[C@@](O)(COC(=O)c2ccccc2)[C@H]1O	InChI=1S/C21H20O7/c22-17-16(28-20(25)15-9-5-2-6-10-15)11-12-21(26,18(17)23)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2/t16-,17+,18-,21+/m0/s1	(1S,4R,5S,6S)-4-[(benzoyloxy)methyl]-4,5,6-trihydroxycyclohex-2-en-1-yl benzoate		chebi:36054		reaxys	10196166;	;formula	C21H20O7
chebi:111247				N-phenyl-N'-(pyridin-4-ylmethylideneamino)butanediamide		InChI=1S/C16H16N4O2/c21-15(19-14-4-2-1-3-5-14)6-7-16(22)20-18-12-13-8-10-17-11-9-13/h1-5,8-12H,6-7H2,(H,19,21)(H,20,22)	296.324	C16H16N4O2	C1=CC=C(C=C1)NC(=O)CCC(=O)NN=CC2=CC=NC=C2	DROBBAOUJNKWAZ-UHFFFAOYSA-N		chebi:13248		lincs	LSM-22703;	;formula	C16H16N4O2
chebi:96739				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid phenyl ester		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC=CC=C3)N=N2)[C@@H](C)CO	InChI=1S/C23H33N5O5/c1-17-12-28(18(2)15-29)22(30)10-7-11-27-13-19(24-25-27)16-32-21(17)14-26(3)23(31)33-20-8-5-4-6-9-20/h4-6,8-9,13,17-18,21,29H,7,10-12,14-16H2,1-3H3/t17-,18-,21+/m0/s1	459.540	C23H33N5O5	NWYXEXAEFWIOJN-BBTUJRGHSA-N		chebi:24995		lincs	LSM-8118;	;formula	C23H33N5O5
chebi:133294				oxo dicarboxylic acid dianion		oxo dicarboxylic acid		chebi:28965		formula	
chebi:113120				4-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine		InChI=1S/C27H34N4O3S/c1-17-4-5-20-23(12-17)35-27-25(20)26(28-24(29-27)16-30-8-10-34-11-9-30)31-7-6-18-13-21(32-2)22(33-3)14-19(18)15-31/h13-14,17H,4-12,15-16H2,1-3H3	C27H34N4O3S	494.651	BKWQTARJNMLXOC-UHFFFAOYSA-N	CC1CCC2=C(C1)SC3=NC(=NC(=C23)N4CCC5=CC(=C(C=C5C4)OC)OC)CN6CCOCC6				lincs	LSM-24530;	;formula	C27H34N4O3S
chebi:122163				N,3-diphenyl-1-pyrrolidinecarboxamide		C17H18N2O	266.338	InChI=1S/C17H18N2O/c20-17(18-16-9-5-2-6-10-16)19-12-11-15(13-19)14-7-3-1-4-8-14/h1-10,15H,11-13H2,(H,18,20)	C1CN(CC1C2=CC=CC=C2)C(=O)NC3=CC=CC=C3	MZAQOOWXHQBKBK-UHFFFAOYSA-N				lincs	LSM-33606;	;formula	C17H18N2O
chebi:97718				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-1-methylimidazole-4-sulfonamide		ADNYLXRIKBBTKJ-ZCNNSNEGSA-N	475.563	CN1C=C(N=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)N3CCN(CC3)C4=CC=CC=C4	InChI=1S/C22H29N5O5S/c1-25-14-21(23-16-25)33(30,31)24-19-8-7-18(32-20(19)15-28)13-22(29)27-11-9-26(10-12-27)17-5-3-2-4-6-17/h2-8,14,16,18-20,24,28H,9-13,15H2,1H3/t18-,19+,20-/m0/s1	C22H29N5O5S				lincs	LSM-9097;	;formula	C22H29N5O5S
chebi:118953				4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide		C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@@H]3C=C[C@H]([C@H](O3)CO)NS(=O)(=O)C4=CC=C(C=C4)F	489.562	RXWWLGBTGKBRLQ-MDNUFGMLSA-N	C24H28FN3O5S	InChI=1S/C24H28FN3O5S/c25-18-6-9-21(10-7-18)34(31,32)26-22-11-8-20(33-23(22)17-29)16-24(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-11,20,22-23,26,29H,12-17H2/t20-,22+,23+/m0/s1				lincs	LSM-30402;	;formula	C24H28FN3O5S
chebi:62336				alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp		N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose	C20H35NO16	CRTJRHPGCOAOQC-LXLNFFGNSA-N	alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc	545.48900	InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)37-17-11(27)7(3-23)35-20(15(17)31)36-16-8(4-24)33-18(32)14(30)13(16)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1	alphaGalNAc(1->3)betaGal(1->4)betaGlc	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose		chebi:63228		pmid	7521740;	;formula	C20H35NO16
chebi:84737				4-aminobutyl beta-D-xylopyranoside		C9H19NO5	4-aminobutyl beta-D-xylopyranoside	OXDSYOVQICZLBQ-BZNPZCIMSA-N	BXG	221.25090	NCCCCO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C9H19NO5/c10-3-1-2-4-14-9-8(13)7(12)6(11)5-15-9/h6-9,11-13H,1-5,10H2/t6-,7+,8-,9-/m1/s1	4-aminobutyl beta-D-xyloside				pmid	25259443;	;formula	C9H19NO5
chebi:83997				(R)-simeconazole		C14H20FN3OSi	293.41200	C[Si](C)(C)C[C@](O)(Cn1cncn1)c1ccc(F)cc1	(2R)-2-(4-fluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-3-(trimethylsilyl)propan-2-ol	YABFPHSQTSFWQB-CQSZACIVSA-N	InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3/t14-/m1/s1		chebi:83996		reaxys	9922183;	;formula	C14H20FN3OSi
chebi:89474				1-Methylcyclohexanol		CC1(O)CCCCC1	InChI=1S/C7H14O/c1-7(8)5-3-2-4-6-7/h8H,2-6H2,1H3	VTBOTOBFGSVRMA-UHFFFAOYSA-N	114.186	C7H14O	1-methylcyclohexan-1-ol		chebi:26878		hmdb	HMDB59693;	;pmid	24023812;	;formula	C7H14O
chebi:52801				ATTO 635-2(1+)		C28H35N2O2	CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1	InChI=1S/C28H34N2O2/c1-18-17-27(2,3)30(12-8-9-26(31)32)25-16-24-20(14-22(18)25)13-19-10-11-21(29(6)7)15-23(19)28(24,4)5/h10-11,13-17H,8-9,12H2,1-7H3/p+1	1-(3-carboxypropyl)-9-(dimethylamino)-2,2,4,11,11-pentamethyl-2,11-dihydronaphtho[2,3-g]quinolinium	431.58970	YASIJCFIVBXZFO-UHFFFAOYSA-O				formula	C28H35N2O2
chebi:86273				4-hydroxylysine		NCCC(O)CC(N)C(O)=O	ASYBZHICIMVQII-UHFFFAOYSA-N	162.18700	C6H14N2O3	4-hydroxylysine	InChI=1S/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)	2,6-diamino-4-hydroxyhexanoic acid		chebi:86498		formula	C6H14N2O3
chebi:85697				diacylglycerol 35:1		608.9753	DG(35:1)	[*]OCC(CO[*])O[*]	C38H72O5	diacylglycerol (35:1)		chebi:18035		formula	C38H72O5
chebi:59284				E. coli strain F470 LPS core oligosaccharide 1		3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose	BHLHOMHGPUEVGI-HWBUVGAXSA-N	C79H138N2O78P4	3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)-[alpha-D-galactosyl-(1->2)-alpha-D-galactosyl-(1->2)-[beta-D-glucosyl-(1->3)]-alpha-D-glucosyl-(1->3)-alpha-D-glucosyl-(1->3)-[L-glycero-alpha-D-manno-heptosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucose	InChI=1S/C79H138N2O78P4/c80-29-38(104)35(101)27(141-67(29)159-163(130,131)132)13-134-66-30(81)39(105)56(156-160(121,122)123)28(142-66)14-135-78(76(117)118)2-21(153-79(77(119)120)1-15(91)31(97)52(154-79)17(93)4-83)57(55(155-78)19(95)6-85)146-72-49(115)60(63(157-161(124,125)126)53(144-72)18(94)5-84)150-73-50(116)61(64(158-162(127,128)129)54(145-73)20(96)12-133-68-45(111)42(108)44(110)51(143-68)16(92)3-82)149-71-48(114)58(36(102)25(10-89)138-71)147-75-65(59(37(103)26(11-90)140-75)148-69-46(112)40(106)32(98)22(7-86)136-69)152-74-62(43(109)34(100)24(9-88)139-74)151-70-47(113)41(107)33(99)23(8-87)137-70/h15-75,82-116H,1-14,80-81H2,(H,117,118)(H,119,120)(H2,121,122,123)(H2,124,125,126)(H2,127,128,129)(H2,130,131,132)/t15-,16+,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73-,74-,75-,78-,79-/m1/s1	alpha-Kdop-(2->4)-[alpha-D-Galp-(1->2)-alpha-D-Galp-(1->2)-[beta-D-Glcp-(1->3)]-alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)]-alpha-Kdop-(2->6)-beta-D-GlcpN4P-(1->6)-alpha-D-GlcpN1P	2487.80270	alpha-Kdo-(2->4)-[alpha-D-Gal-(1->2)-alpha-D-Gal-(1->2)-[beta-D-Glc-(1->3)]-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-[L-alpha-D-Hep-(1->7)]-L-alpha-D-Hep4P-(1->3)-L-alpha-D-Hep4P-(1->5)]-alpha-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-GlcN1P	[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	E. coli R1 OS 1 core				pmid	12716894;	;formula	C79H138N2O78P4
chebi:131875				HPETrE(1-)		hydroperoxyicosatrienoates	hydroperoxyeicosatrienoate	hydroperoxyicosatrienoate	HPETrE anions	HPETrE anion		chebi:64012	chebi:62937		formula	
chebi:41104				(1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carbaldehyde		3-AMINO-3-BENZYL-9-CARBOXAMIDE[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE	C15H19N3O2	(1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carbaldehyde	273.33038	InChI=1S/C15H19N3O2/c16-15(10-12-4-2-1-3-5-12)7-9-17-8-6-13(11-19)18(17)14(15)20/h1-5,11,13H,6-10,16H2/t13-,15+/m0/s1	[H]N([H])[C@@]1(C(=O)N2[N@](C([H])([H])C([H])([H])[C@@]2([H])C([H])=O)C([H])([H])C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	JVDDTUQPPBUQDD-DZGCQCFKSA-N		chebi:17478		pdbechem	BIC;	;formula	C15H19N3O2
chebi:90271				lactucin 15-glycoside		C15H15O5R	275.277	*OCC1=CC(=O)C2=C(C)C[C@H](O)[C@]3(C(=C)C(=O)O[C@@]3([C@@]12[H])[H])[H]	15-glycosyllactucin		chebi:35681	chebi:37667	chebi:36130	chebi:51689		formula	C15H15O5R
chebi:128335				N-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4CC4	605.791	InChI=1S/C30H47N5O6S/c1-21-15-35(22(2)19-36)30(37)26-14-25(32-42(38,39)29-18-34(5)20-31-29)11-12-27(26)41-23(3)8-6-7-13-40-28(21)17-33(4)16-24-9-10-24/h11-12,14,18,20-24,28,32,36H,6-10,13,15-17,19H2,1-5H3/t21-,22+,23+,28+/m1/s1	C30H47N5O6S	DFAHTHVTMMOLJD-FZVPRWPTSA-N		chebi:24995		lincs	LSM-39890;	;formula	C30H47N5O6S
chebi:80090				Halstoctacosanolide A		845.10980	GQHNSYURZJAIPC-IFGCVEQJSA-N	CCC(O)C(C)C(O)CC(O)C(O)\\C=C(/C)CC(C)C1CC(O)C(C)\\C=C\\C=C\\CC(C)C(=O)CC2CCC(C)C(O)(C\\C=C(C)/C=C(C)/C(O)C(=O)\\C=C(C)\\C(=O)O1)O2	C48H76O12	InChI=1S/C48H76O12/c1-11-38(49)36(10)41(52)26-43(54)42(53)23-29(3)22-32(6)45-27-40(51)31(5)16-14-12-13-15-30(4)39(50)25-37-18-17-35(9)48(58,60-37)20-19-28(2)21-33(7)46(56)44(55)24-34(8)47(57)59-45/h12-14,16,19,21,23-24,30-32,35-38,40-43,45-46,49,51-54,56,58H,11,15,17-18,20,22,25-27H2,1-10H3/b13-12+,16-14+,28-19-,29-23+,33-21+,34-24+		chebi:25106		kegg	C15766;	;formula	C48H76O12
chebi:87901				arylmethylamine		30.049	*CN	CH4NR		chebi:18000		formula	CH4NR
chebi:8559				Protein alanine		C[C@H](NC([*])=O)C(=O)N[*]	C4H6N2O2R2	Protein alanine	114.103				kegg	C02065;	;formula	C4H6N2O2R2
chebi:55391				(S)-piperazine-2-carboxamide		NC(=O)[C@@H]1CNCCN1	C5H11N3O	(2S)-piperazine-2-carboxamide	BRYCUMKDWMEGMK-BYPYZUCNSA-N	InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m0/s1	129.16030		chebi:46853		beilstein	7288174;	;formula	C5H11N3O
chebi:47907		chebi:13605	chebi:20158	chebi:1627		3-oxo Delta(5)-steroid		3-Oxo-delta5-steroid	3-oxo Delta(5)-steroids	3-oxo-Delta(5)-steroid		chebi:47788		kegg	C01034;	;formula	
chebi:43317				1,4-dideoxy-1,4-iminoribitol		(2R,3R,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol	IMINORIBITOL	133.14578	C5H11NO3				pdbechem	IMR;	;formula	C5H11NO3
chebi:65642				8'-epi-cleomiscosin A		386.35210	C20H18O8	(2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one	InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17+/m0/s1	OCBGWPJNUZMLCA-DOTOQJQBSA-N	[H][C@@]1(Oc2c(OC)cc3ccc(=O)oc3c2O[C@H]1CO)c1ccc(O)c(OC)c1		chebi:18946	chebi:15734	chebi:35618		pmid	15577244;	;formula	C20H18O8;	;reaxys	7114717
chebi:107066				4-[(2-methylanilino)methylidene]-2-(2-thiazolyl)isoquinoline-1,3-dione		InChI=1S/C20H15N3O2S/c1-13-6-2-5-9-17(13)22-12-16-14-7-3-4-8-15(14)18(24)23(19(16)25)20-21-10-11-26-20/h2-12,22H,1H3	361.419	C20H15N3O2S	CC1=CC=CC=C1NC=C2C3=CC=CC=C3C(=O)N(C2=O)C4=NC=CS4	SFPMDHOBMKDURP-UHFFFAOYSA-N				lincs	LSM-18420;	;formula	C20H15N3O2S
chebi:74564				Lys-Lys		L-Lys-L-Lys	dilysine	Lysyl-Lysine	C12H26N4O3	NVGBPTNZLWRQSY-UWVGGRQHSA-N	NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O	KK	InChI=1S/C12H26N4O3/c13-7-3-1-5-9(15)11(17)16-10(12(18)19)6-2-4-8-14/h9-10H,1-8,13-15H2,(H,16,17)(H,18,19)/t9-,10-/m0/s1	H-L-Lys-L-Lys-OH	lysyllysine	274.35980	H-Lys-Lys-OH		chebi:46761		cas	13184-13-9;	;hmdb	HMDB28956;	;reaxys	1729029;	;formula	C12H26N4O3
chebi:128712				1-[(1S,2aR,8bR)-4-(2-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone		C22H23FN2O4S	ZYQPXGZEYFFOJA-NNMXDRDESA-N	InChI=1S/C22H23FN2O4S/c23-16-6-2-4-8-20(16)30(28,29)24-12-18-22(15-5-1-3-7-17(15)24)19(13-26)25(18)21(27)11-14-9-10-14/h1-8,14,18-19,22,26H,9-13H2/t18-,19+,22+/m0/s1	C1CC1CC(=O)N2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@H]2CO)S(=O)(=O)C5=CC=CC=C5F	430.494				lincs	LSM-40266;	;formula	C22H23FN2O4S
chebi:41214				4-nitrobenzyl alcohol		4-Nitrobenzenemethanol	p-(hydroxymethyl)nitrobenzene	InChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2	OCc1ccc(cc1)[N+]([O-])=O	153.13540	JKTYGPATCNUWKN-UHFFFAOYSA-N	(4-nitrophenyl)methanol	p-nitrobenzyl alcohol	C7H7NO3	PARANITROBENZYL ALCOHOL		chebi:22743		cas	619-73-8;	;pdbechem	BPN;	;formula	C7H7NO3;	;beilstein	1424026;	;reaxys	1424026;	;metacyc	CPD-702;	;pmid	22081126	1650428	9223277	6141911
chebi:131921				ethylenediaminetriacetate(2-)		O=C([O-])C[NH+](CC(=O)[O-])CCNCC(=O)[O-]	ethylenediaminetriacetate	InChI=1S/C8H14N2O6/c11-6(12)3-9-1-2-10(4-7(13)14)5-8(15)16/h9H,1-5H2,(H,11,12)(H,13,14)(H,15,16)/p-2	2,2'-({2-[(carboxylatomethyl)amino]ethyl}azaniumyl)diacetate	OUDSFQBUEBFSPS-UHFFFAOYSA-L	232.191	C8H12N2O6		chebi:35753		metacyc	CPD-18914;	;formula	C8H12N2O6;	;pmid	11157232
chebi:50878				aluminium nitride nanotube		aluminum nitride nanotube	AlN nanotube	AlN		chebi:50884		formula	AlN
chebi:39123				calcium cation		Ca	calcium cation	calcium cations		chebi:39124		formula	Ca
chebi:30619		chebi:29578	chebi:19362	chebi:14186		2,4-divinyl protochlorophyllide a		610.94200	COC(=O)[C@H]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1C(CCC(O)=O)=C(C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61	Mg-2,4-Divinylpheoporphyrin	C35H30MgN4O5	Divinylprotochlorophyllide	{3-[(21R)-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9,14-divinyl-3,4-didehydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium	YXBIPIDDNARELO-KKNVGXODSA-L	Mg-2,4-Divinyl-phaeoporphyrin a5-monomethylester	InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,31H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1	2,4-Divinylprotochlorophyllide	Divinyl protochlorophyllide		chebi:36244	chebi:25248		beilstein	7511448;	;cas	18433-30-2;	;kegg	C11831;	;formula	C35H30MgN4O5
chebi:62842				beryllium oxide		LTPBRCUWZOMYOC-UHFFFAOYSA-N	Beryllia	25.01160	InChI=1S/Be.O	oxoberyllium	Beryllium monoxide	BeO	[Be]=O				cas	1304-56-9;	;wikipedia	Beryllium_oxide;	;pmid	24912188	21386315	21167491	20981383	24759594	20056744	21403201	4549042;	;formula	BeO;	;reaxys	3902801
chebi:128758				(2R,3R)-8-(2-fluorophenyl)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		WIOZUZDNYVUERU-MVYHEMRASA-N	C28H31F2N3O3	495.562	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@H]1CN(C)CC4=CC=CC=C4F)[C@@H](C)CO	InChI=1S/C28H31F2N3O3/c1-18-14-33(19(2)17-34)28(35)23-12-21(22-9-5-7-11-25(22)30)13-31-27(23)36-26(18)16-32(3)15-20-8-4-6-10-24(20)29/h4-13,18-19,26,34H,14-17H2,1-3H3/t18-,19+,26+/m1/s1				lincs	LSM-40311;	;formula	C28H31F2N3O3
chebi:4045				cyprodinil		C14H15N3	4-Cyclopropyl-6-methyl-N-phenyl-2-pyrimidinamine	4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine	HSDB 7019	InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)	Cc1cc(nc(Nc2ccccc2)n1)C1CC1	225.28900	2-Anilino-4-cyclopropyl-6-methylpyrimidine	HAORKNGNJCEJBX-UHFFFAOYSA-N				pesticides	cyprodinil;	;kegg	C10914;	;hmdb	HMDB34853;	;formula	C14H15N3;	;cas	121552-61-2;	;patent	EP1023838	US2011021580;	;agr	IND21380293;	;reaxys	7813601;	;pmid	23436777	24598029	24746069	23799251	24809493	23228475	23073993	24901957
chebi:62331				[6)-alpha-D-Galp-(1->4)-alpha-D-NeupAc-(2->]3		[6)-alpha-D-Gal-(1->4)-alpha-D-NeuAc-(2->]3	alpha-D-Gal-(1->4)-alpha-D-NeuAc-(2->6)-alpha-D-Gal-(1->4)-alpha-D-NeuAc-(2->6)-alpha-D-Gal-(1->4)-alpha-D-NeuAc	alpha-D-galactopyranosyl-(1->4)-(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-alpha-D-galactopyranosyl-(1->4)-(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-alpha-D-galactopyranosyl-(1->4)-(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosonic acid	InChI=1S/C51H83N3O40/c1-13(59)52-25-19(4-49(83,46(77)78)92-40(25)28(65)16(62)7-55)86-44-38(75)35(72)32(69)23(90-44)11-84-51(48(81)82)6-21(27(54-15(3)61)42(94-51)30(67)18(64)9-57)88-45-39(76)36(73)33(70)24(91-45)12-85-50(47(79)80)5-20(87-43-37(74)34(71)31(68)22(10-58)89-43)26(53-14(2)60)41(93-50)29(66)17(63)8-56/h16-45,55-58,62-76,83H,4-12H2,1-3H3,(H,52,59)(H,53,60)(H,54,61)(H,77,78)(H,79,80)(H,81,82)/t16-,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41-,42-,43+,44+,45+,49-,50-,51-/m1/s1	CLMXUBZDKZXNRQ-HQOZEHAWSA-N	alpha-D-Galp-(1->4)-alpha-D-NeupAc-(2->6)-alpha-D-Galp-(1->4)-alpha-D-NeupAc-(2->6)-alpha-D-Galp-(1->4)-alpha-D-NeupAc	1378.20080	[->6)-alpha-D-Gal-(1->4)-alpha-D-NeuAc-(2->]3	alpha-D-galactopyranosyl-(1->4)-(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-alpha-D-galactopyranosyl-(1->4)-(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-alpha-D-galactopyranosyl-(1->4)-(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosonic acid	C51H83N3O40	[->6)-alpha-D-Galp-(1->4)-alpha-D-NeupAc-(2->]3	[H][C@]1(O[C@](O)(C[C@H](O[C@H]2O[C@H](CO[C@@]3(C[C@H](O[C@H]4O[C@H](CO[C@@]5(C[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]4O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO				pmid	17804612;	;formula	C51H83N3O40
chebi:80026				Anabaenopeptilide 90A		C46H64N8O14	InChI=1S/C46H64N8O14/c1-7-24(2)37-46(66)68-26(4)38(52-40(60)31(48-23-55)18-20-35(47)58)43(63)49-32(17-12-27-8-13-29(57)14-9-27)41(61)50-33-19-21-36(59)54(44(33)64)39(25(3)56)45(65)53(5)34(42(62)51-37)22-28-10-15-30(67-6)16-11-28/h8-11,13-16,23-26,31-34,36-39,56-57,59H,7,12,17-22H2,1-6H3,(H2,47,58)(H,48,55)(H,49,63)(H,50,61)(H,51,62)(H,52,60)	CCC(C)C1NC(=O)C(Cc2ccc(OC)cc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(NC(=O)C(CCc3ccc(O)cc3)NC(=O)C(NC(=O)C(CCC(N)=O)NC=O)C(C)OC1=O)C2=O	OWICVIMBSMKDHR-UHFFFAOYSA-N	953.04560		chebi:35213		kegg	C15691;	;formula	C46H64N8O14
chebi:64522				averantin		372.36860	WGPOPPKSQRZUTP-UHFFFAOYSA-N	1,3,6,8-Tetrahydroxy-2-(1-hydroxyhexyl)anthraquinone	C20H20O7	2-(1-Hydroxyhexyl)-1,3,6,8-tetrahydroxyanthraquinone	1,3,6,8-tetrahydroxy-2-(1-hydroxyhexyl)-9,10-anthraquinone	CCCCCC(O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O	InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3		chebi:37496		cas	5803-62-3;	;beilstein	2309929;	;reaxys	2309929;	;formula	C20H20O7;	;pmid	9097431
chebi:58008				2-carboxylato-D-arabinitol(1-)		2-carboxy-D-arabinitol	195.14730	2-carboxylato-D-arabinitol anion	2-C-(hydroxymethyl)-D-ribonate	C6H11O7	InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,6-/m1/s1	XONDRGRALZTVKD-ZMIZWQJLSA-M	OC[C@@H](O)[C@@H](O)[C@](O)(CO)C([O-])=O		chebi:63551	chebi:35757		formula	C6H11O7
chebi:17332		chebi:12240	chebi:2240	chebi:20759		planteose		InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-10(24)15(29)18(4-21,33-7)34-17-14(28)12(26)9(23)6(2-20)32-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1	6F-alpha-D-galactosylsucrose	Planteose	NIBVDXPSJBYJFT-ZQSKZDJDSA-N	OC[C@H]1O[C@H](OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	C18H32O16	504.43708	alpha-D-galactopyranosyl-(1->6)-beta-D-fructofuranosyl alpha-D-glucopyranoside	6F-alpha-D-Galactosylsucrose				cas	470-57-5;	;kegg	C03848	G09080;	;knapsack	C00001144;	;formula	C18H32O16
chebi:43834				4-(4-benzyl-4-methoxypiperidin-1-yl)-N-[(4-\{[1,1-dimethyl-2-(phenylsulfanyl)ethyl]amino\}-3-nitrophenyl)sulfonyl]benzamide		688.85816	4-(4-benzyl-4-methoxypiperidin-1-yl)-N-[(4-{[1,1-dimethyl-2-(phenylsulfanyl)ethyl]amino}-3-nitrophenyl)sulfonyl]benzamide	4-(4-BENZYL-4-METHOXYPIPERIDIN-1-YL)-N-[(4-{[1,1-DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BENZAMIDE	C36H40N4O6S2		chebi:22702		pdbechem	LI0;	;formula	C36H40N4O6S2
chebi:67889				(-)-nyasol		(R)-(-)-nyasol	(3R)-(-)-nyasol	(-)-4-[(1Z,3R)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenol	(1Z,3R)-4,4'-(3-ethenyl-1-propene-1,3-diyl)-bisphenol	InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3-/t14-/m1/s1	252.308	(3R)-nyasol	C17H16O2	4-[(1Z,3R)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenol	(1Z,3R)-nyasol	(1Z,3R)-(-)-nyasol	(R)-nyasol	VEAUNWQYYMXIRB-JHAQOBCDSA-N	C1(=CC=C(C=C1)O)/C=C\\[C@@H](C=C)C2=CC=C(C=C2)O		chebi:131953		cas	96895-25-9;	;pmid	16309307	21370894;	;formula	C17H16O2
chebi:101124				2-[(2R,4aS,12aS)-8-[[(2-methoxyanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(1,3-dihydroisobenzofuran-5-yl)acetamide		XZXFEFKMJGRIPH-ZSOKXDGFSA-N	InChI=1S/C32H34N4O7/c1-36-26-11-10-23(15-30(37)33-21-8-7-19-16-41-17-20(19)13-21)43-29(26)18-42-27-12-9-22(14-24(27)31(36)38)34-32(39)35-25-5-3-4-6-28(25)40-2/h3-9,12-14,23,26,29H,10-11,15-18H2,1-2H3,(H,33,37)(H2,34,35,39)/t23-,26+,29-/m1/s1	C32H34N4O7	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4OC)CC(=O)NC5=CC6=C(COC6)C=C5	586.636				lincs	LSM-12493;	;formula	C32H34N4O7
chebi:109449				5-tert-butyl-N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-3-pyrazolecarboxamide		InChI=1S/C21H21F2N3O/c1-21(2,3)19-12-18(20(27)24-17-10-8-16(23)9-11-17)26(25-19)13-14-4-6-15(22)7-5-14/h4-12H,13H2,1-3H3,(H,24,27)	369.409	LATPUUXSVWSLNK-UHFFFAOYSA-N	C21H21F2N3O	CC(C)(C)C1=NN(C(=C1)C(=O)NC2=CC=C(C=C2)F)CC3=CC=C(C=C3)F				lincs	LSM-20847;	;formula	C21H21F2N3O
chebi:53321				poly(butyl methacrylate) macromolecule		Butyl methacrylate homopolymer	polybutylmethacrylate	Polybutyl methacrylate	poly(butylmethacrylate)	(C10H20O2)n	poly[1-(butoxycarbonyl)-1-methylethylene]	PBMA	Poly(butyl methacrylate)	Butyl 2-methyl-2-propenoate, homopolymer	poly(butyl methacrylate)	Poly(n-butyl methacrylate)	Methacrylic acid, butyl ester homopolymer				cas	9003-63-8;	;beilstein	8759906	8757105;	;formula	(C10H20O2)n
chebi:92802				2-methoxy-4-(1-methyl-4-pyridin-1-iumyl)phenol		C[N+]1=CC=C(C=C1)C2=CC(=C(C=C2)O)OC	InChI=1S/C13H13NO2/c1-14-7-5-10(6-8-14)11-3-4-12(15)13(9-11)16-2/h3-9H,1-2H3/p+1	DDXXXUMOHIHJCU-UHFFFAOYSA-O	C13H14NO2	216.256				lincs	LSM-3010;	;formula	C13H14NO2
chebi:100623				LSM-11997		InChI=1S/C31H36N2O4/c1-22-18-33(23(2)20-34)31(36)28-16-10-9-15-27(28)26-14-8-7-13-25(26)21-37-29(22)19-32(3)30(35)17-24-11-5-4-6-12-24/h4-16,22-23,29,34H,17-21H2,1-3H3/t22-,23-,29+/m1/s1	500.630	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@H](C)CO	VEXUQYCDGUTBQK-SGQNLQFHSA-N	C31H36N2O4		chebi:22160		lincs	LSM-11997;	;formula	C31H36N2O4
chebi:118496				2-fluoro-N-[2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]ethyl]benzamide		C23H25F4N3O4	InChI=1S/C23H25F4N3O4/c24-18-4-2-1-3-17(18)21(32)28-12-11-16-9-10-19(20(13-31)34-16)30-22(33)29-15-7-5-14(6-8-15)23(25,26)27/h1-8,16,19-20,31H,9-13H2,(H,28,32)(H2,29,30,33)/t16-,19-,20+/m0/s1	483.457	VDBDKUPLXIXHLN-FFZOFVMBSA-N	C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)C2=CC=CC=C2F)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F				lincs	LSM-29945;	;formula	C23H25F4N3O4
chebi:88962				DG(20:1(11Z)/18:3(6Z,9Z,12Z)/0:0)		(2S)-3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (11Z)-icos-11-enoate	DAG(20:1n9/18:3n6)	DG(20:1n9/18:3n6)	DAG(38:4)	Diacylglycerol	Diglyceride	DAG(20:1/18:3)	O(C[C@](CO)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])C(CCCCCCCCC/C=C\\CCCCCCCC)=O	1-Eicosenoyl-2-g-linolenoyl-sn-glycerol	Diacylglycerol(38:4)	1-Eicosenoyl-2-gamma-linolenoyl-sn-glycerol	DG(20:1w9/18:3w6)	ZDDUXIPAYGHVPB-RXMCXTHDSA-N	Diacylglycerol(20:1/18:3)	Diacylglycerol(20:1n9/18:3n6)	Diacylglycerol(20:1w9/18:3w6)	DG(20:1/18:3)	645.009	DAG(20:1w9/18:3w6)	DG(38:4)	C41H72O5	InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,26,28,39,42H,3-11,13,15-16,20,22-25,27,29-38H2,1-2H3/b14-12-,19-17-,21-18-,28-26-/t39-/m0/s1		chebi:18035		hmdb	HMDB07394;	;pmid	20671299;	;formula	C41H72O5
chebi:120926				2-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]thio]-3-pyridinecarboxylic acid propan-2-yl ester		InChI=1S/C19H22N2O5S/c1-12(2)26-19(23)14-6-5-9-20-18(14)27-11-17(22)21-13-7-8-15(24-3)16(10-13)25-4/h5-10,12H,11H2,1-4H3,(H,21,22)	CC(C)OC(=O)C1=C(N=CC=C1)SCC(=O)NC2=CC(=C(C=C2)OC)OC	390.455	FZAFYEPEEIWNHD-UHFFFAOYSA-N	C19H22N2O5S		chebi:51681		lincs	LSM-32369;	;formula	C19H22N2O5S
chebi:105604				N-[5-(diethylsulfamoyl)-2-(4-morpholinyl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide		508.634	NUZOBJNMJBWZRT-UHFFFAOYSA-N	C27H32N4O4S	CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)N2CCOCC2)NC(=O)C3=C4CCCC4=NC5=CC=CC=C53	InChI=1S/C27H32N4O4S/c1-3-31(4-2)36(33,34)19-12-13-25(30-14-16-35-17-15-30)24(18-19)29-27(32)26-20-8-5-6-10-22(20)28-23-11-7-9-21(23)26/h5-6,8,10,12-13,18H,3-4,7,9,11,14-17H2,1-2H3,(H,29,32)				lincs	LSM-16967;	;formula	C27H32N4O4S
chebi:103511				4,4,4-trifluoro-N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C30H47F3N4O6	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)35-23-10-11-25-24(15-23)28(40)37(21(4)18-38)16-20(3)26(42-14-8-7-9-22(5)43-25)17-36(6)27(39)12-13-30(31,32)33/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H2,34,35,41)/t20-,21-,22-,26+/m0/s1	616.714	NPRRWKGRZALGNG-OYSWMMLKSA-N		chebi:24995		lincs	LSM-14855;	;formula	C30H47F3N4O6
chebi:19389				2,6-diamino-4-nitrotoluene		C7H9N3O2	Cc1c(N)cc(cc1N)[N+]([O-])=O	4-Nitro-2,6-toluenediamine	InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3	167.16530	SPOWAUDUGZVURQ-UHFFFAOYSA-N				cas	59229-75-3;	;kegg	C16397;	;reaxys	2724113;	;formula	C7H9N3O2
chebi:87738		chebi:45816		(S)-warfarin		(S)-4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2-benzopyrone	C19H16O4	levrowarfarin	InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m0/s1	(-)-Warfarin	4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-2-one	4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]-2H-chromen-2-one	308.329	C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)O	PJVWKTKQMONHTI-HNNXBMFYSA-N		chebi:87732		lincs	LSM-5404;	;formula	C19H16O4;	;cas	5543-57-7;	;reaxys	4298024;	;pdbechem	SWF;	;pmid	22493814	7354137	26161443	26142522	24962085	21949493
chebi:51172				decasilsesquioxane cage		H10O15Si10	InChI=1S/H10O15Si10/c1-16-6-18-2-19-7-17(1)9-21-3-20(8-16)12-24-5-25(13-21)15-23(11-19)4-22(10-18)14-24/h16-25H	530.92540	hexacyclo[9.9.1.1(3,9).1(5,17).1(7,15).1(13,19)]decasiloxane	[H][Si]12O[Si]3([H])O[Si]4([H])O[Si]([H])(O1)O[Si]1([H])O[Si]5([H])O[Si]([H])(O2)O[Si]([H])(O3)O[Si]([H])(O5)O[Si]([H])(O4)O1	HYEHJNISMFGGMR-UHFFFAOYSA-N	hydridospherosiloxane				gmelin	513673;	;reaxys	16271168;	;formula	H10O15Si10
chebi:34337				3-Hydroxybenzo[a]pyrene		SPUUWWRWIAEPDB-UHFFFAOYSA-N	3-Hydroxybenzo[a]pyrene	C20H12O	Oc1ccc2ccc3c4ccccc4cc4ccc1c2c34	InChI=1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H	268.309				cas	13345-21-6;	;kegg	C14461;	;formula	C20H12O
chebi:111012				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C30H45N3O6S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	OJAAEAMCTGSNOQ-SEAFADMZSA-N	575.762	InChI=1S/C30H45N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h6-8,12-15,17,22-24,29,31,34H,9-11,16,18-21H2,1-5H3/t22-,23+,24+,29-/m0/s1		chebi:24995		lincs	LSM-22455;	;formula	C30H45N3O6S
chebi:87581				7-octen-2-one		RXHCEQYNSQNEOK-UHFFFAOYSA-N	C8H14O	126.19620	InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h3H,1,4-7H2,2H3	oct-7-en-2-one	CC(=O)CCCCC=C		chebi:51867		cas	3664-60-6;	;reaxys	1743861;	;formula	C8H14O
chebi:101507				(3R)-2-[(R)-tert-butylsulfinyl]-N-cyclohexyl-4-[3-[4-[dimethylamino(oxo)methyl]phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		InChI=1S/C35H44N4O4S/c1-35(2,3)44(43)39-22-27-21-29(33(41)36-28-12-7-6-8-13-28)37-32(31(27)30(39)18-19-40)26-11-9-10-25(20-26)23-14-16-24(17-15-23)34(42)38(4)5/h9-11,14-17,20-21,28,30,40H,6-8,12-13,18-19,22H2,1-5H3,(H,36,41)/t30-,44-/m1/s1	616.816	C35H44N4O4S	BMIDXELBLGAQFU-FSZSIQPOSA-N	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C(=O)N(C)C)C(=O)NC5CCCCC5				lincs	LSM-12870;	;formula	C35H44N4O4S
chebi:66249				tolybyssidin A		CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)\\C(NC(=O)[C@H](Cc2ccccc2)NC1=O)=C\\C)C(C)C)[C@@H](C)OC(C)=O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC	(1R)-1-[(3S,6R,9S,12S,15S,18S,21Z,24S,27S,30S,33S,36S,41aS)-18-benzyl-12,15-di[(2S)-butan-2-yl]-3-(3-carbamimidamidopropyl)-21-ethylidene-9,30-bis[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaoxo-24,33,36-tri(propan-2-yl)tetracontahydro-1H-pyrrolo[1,2-a][1,4,7,10,13,16,19,22,25,28,31,34,37]tridecaazacyclononatriacontin-27-yl]ethyl acetate	C71H116N16O17	ZWXCBGUTACBDRV-BAGIKNQXSA-N	1465.77770	InChI=1S/C71H116N16O17/c1-18-38(12)53-65(98)78-48(33-44-26-22-21-23-27-44)60(93)75-45(20-3)58(91)79-50(35(6)7)64(97)86-57(42(16)104-43(17)90)69(102)85-56(41(15)89)67(100)80-51(36(8)9)63(96)81-52(37(10)11)70(103)87-31-25-29-49(87)62(95)76-46(28-24-30-74-71(72)73)59(92)77-47(32-34(4)5)61(94)84-55(40(14)88)68(101)83-54(39(13)19-2)66(99)82-53/h20-23,26-27,34-42,46-57,88-89H,18-19,24-25,28-33H2,1-17H3,(H,75,93)(H,76,95)(H,77,92)(H,78,98)(H,79,91)(H,80,100)(H,81,96)(H,82,99)(H,83,101)(H,84,94)(H,85,102)(H,86,97)(H4,72,73,74)/b45-20-/t38-,39-,40+,41+,42+,46-,47+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1		chebi:24613		pmid	11429991;	;formula	C71H116N16O17;	;reaxys	8828542
chebi:47406				(2S)-1-[4-(\{4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl\}amino)phenoxy]-3-(dimethylamino)propan-2-ol		InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m0/s1	(2S)-1-[4-({4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol	GNLAGGCSJGJECE-INIZCTEOSA-N	[H]O[C@]([H])(C([H])([H])Oc1c([H])c([H])c(N([H])c2nc([H])c([H])c(n2)N([H])c2c([H])c(Cl)c([H])c([H])c2Cl)c([H])c1[H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]	C21H23Cl2N5O2	448.34522		chebi:23697		pdbechem	FBL;	;formula	C21H23Cl2N5O2
chebi:125286				N-phenylcarbamic acid [(2R,3R,4S,5R,6S)-5-[anilino(oxo)methoxy]-2-(hydroxymethyl)-6-methoxy-3-[oxo-[4-(trifluoromethyl)anilino]methoxy]-4-oxanyl] ester		VTBPZZVSTIPNBO-RXFVIIJJSA-N	InChI=1S/C29H28F3N3O9/c1-40-25-24(44-28(39)34-19-10-6-3-7-11-19)23(43-27(38)33-18-8-4-2-5-9-18)22(21(16-36)41-25)42-26(37)35-20-14-12-17(13-15-20)29(30,31)32/h2-15,21-25,36H,16H2,1H3,(H,33,38)(H,34,39)(H,35,37)/t21-,22-,23+,24-,25+/m1/s1	CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)NC2=CC=C(C=C2)C(F)(F)F)OC(=O)NC3=CC=CC=C3)OC(=O)NC4=CC=CC=C4	619.544	C29H28F3N3O9				lincs	LSM-36757;	;formula	C29H28F3N3O9
chebi:104737				1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C29H42N4O5	526.669	InChI=1S/C29H42N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,34H,8-10,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21+,22-,27-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CNC	HNFJEPMYRFFBAZ-RSOWOKRSSA-N		chebi:24995		lincs	LSM-16100;	;formula	C29H42N4O5
chebi:230243		chebi:9968		verrucarin A		Muconomycin A	C27H34O9	InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1	502.55350	[H][C@]12C[C@H]3OC(=O)\\C=C/C=C/C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]4(CCC(C)=C[C@@]4([H])O1)[C@]3(C)[C@]21CO1	Verrucarin A	(4S,5R,10E,12Z,16R,16aS,17S,18R,19aR,23aR)-4-hydroxy-5,16a,21-trimethyl-4,5,6,7,16,16a,22,23-octahydro-3H,18H,19aH-spiro[16,18-methano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,9,14-trione	NLUGUZJQJYVUHS-IDXDZYHTSA-N		chebi:55517	chebi:25105	chebi:32955		cas	3148-09-2;	;beilstein	1612598;	;kegg	C09746;	;knapsack	C00003200;	;formula	C27H34O9
chebi:76281				tetradecanedioate(2-)		tetradecanedioate	C14H24O4	InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)/p-2	C14-DCA(2-)	256.339	HQHCYKULIHKCEB-UHFFFAOYSA-L	[O-]C(CCCCCCCCCCCCC([O-])=O)=O		chebi:133291	chebi:28965		reaxys	3670966;	;formula	C14H24O4
chebi:34617				cefotetan disodium		disodium (6R,7S)-7-({[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	619.58300	InChI=1S/C17H17N7O8S4.2Na/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28;;/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30);;/q;2*+1/p-2/b12-6-;;/t13?,15-,17+;;/m1../s1	[Na+].[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C([O-])=O)OC)C([O-])=O	Cefotetan disodium	C17H15N7Na2O8S4	Cefotetan sodium	disodium 7beta-({[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylate	ZQQALMSFFARWPK-GLHLDKNHSA-L				cas	74356-00-6;	;beilstein	5716628;	;kegg	D02228;	;formula	C17H15N7Na2O8S4
chebi:69212				tumonoic acid G		C25H43NO7	NHPBYMFQSUHYPK-UQVNRYHBSA-N	469.61140	CCCCCCCC[C@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@@H](C)C(O)=O	InChI=1S/C25H43NO7/c1-6-8-9-10-11-12-14-18(4)22(27)26-16-13-15-20(26)24(30)33-21(17(3)7-2)25(31)32-19(5)23(28)29/h17-21H,6-16H2,1-5H3,(H,28,29)/t17-,18-,19-,20-,21+/m0/s1	(2S)-2-[(2R,3S)-3-methyl-2-[(2S)-1-[(2S)-2-methyldecanoyl]pyrrolidine-2-carbonyl]oxypentanoyl]oxypropanoic acid		chebi:23643		pmid	21751786;	;formula	C25H43NO7
chebi:43768				6-[4-(methylsulfonyl)phenyl]-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol		6-[4-(methylsulfonyl)phenyl]-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol	InChI=1S/C30H31NO5S/c1-37(33,34)27-13-5-22(6-14-27)28-15-7-23-21-24(32)8-16-29(23)30(28)36-26-11-9-25(10-12-26)35-20-19-31-17-3-2-4-18-31/h5-16,21,32H,2-4,17-20H2,1H3	517.63688	6-(4-METHYLSULFONYL-PHENYL)-5-[4-(2-PIPERIDIN-1-YLETHOXY)PHENOXY]NAPHTHALEN-2-OL	NJVFOFMHUJJIMB-UHFFFAOYSA-N	[H]Oc1c([H])c([H])c2c(Oc3c([H])c([H])c(OC([H])([H])C([H])([H])N4C([H])([H])C([H])([H])C([H])([H])C([H])([H])C4([H])[H])c([H])c3[H])c(c([H])c([H])c2c1[H])-c1c([H])c([H])c(c([H])c1[H])S(=O)(=O)C([H])([H])[H]	C30H31NO5S				pdbechem	L4G;	;formula	C30H31NO5S
chebi:129320				N-(2-aminophenyl)-N'-[(2S,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide		FLULYEBPWOEKQH-ISTJGCCRSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO	714.274	InChI=1S/C35H44ClN5O7S/c1-23-20-41(24(2)22-42)35(45)27-10-9-13-30(34(27)48-31(23)21-40(3)49(46,47)26-18-16-25(36)17-19-26)39-33(44)15-6-4-5-14-32(43)38-29-12-8-7-11-28(29)37/h7-13,16-19,23-24,31,42H,4-6,14-15,20-22,37H2,1-3H3,(H,38,43)(H,39,44)/t23-,24-,31+/m0/s1	C35H44ClN5O7S		chebi:35358		lincs	LSM-40871;	;formula	C35H44ClN5O7S
chebi:83543				thiacloprid-amide		270.73900	C10H11ClN4OS	LEZHOZPJYAQQNU-UHFFFAOYSA-N	1-{3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}urea	NC(=O)N=C1SCCN1Cc1ccc(Cl)nc1	InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)		chebi:39172		reaxys	20544098;	;formula	C10H11ClN4OS;	;pmid	22148554	16917672
chebi:102833				(2R,3R,3aS,9bS)-1-[(3-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-(3-pyridinyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester		C25H24FN3O4	InChI=1S/C25H24FN3O4/c1-33-25(32)23-20(14-30)19-13-28-21(8-7-18(24(28)31)16-5-3-9-27-11-16)22(19)29(23)12-15-4-2-6-17(26)10-15/h2-11,19-20,22-23,30H,12-14H2,1H3/t19-,20-,22+,23-/m1/s1	449.475	QSBCJQTYLRTAIU-YXPKMTABSA-N	COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CN=CC=C4)[C@H]2N1CC5=CC(=CC=C5)F)CO		chebi:46874		lincs	LSM-14179;	;formula	C25H24FN3O4
chebi:116378				6-methoxy-3-[(3-methylanilino)methyl]-1H-quinolin-2-one		CC1=CC(=CC=C1)NCC2=CC3=C(C=CC(=C3)OC)NC2=O	C18H18N2O2	JHPWKJXYSKRTOZ-UHFFFAOYSA-N	294.348	InChI=1S/C18H18N2O2/c1-12-4-3-5-15(8-12)19-11-14-9-13-10-16(22-2)6-7-17(13)20-18(14)21/h3-10,19H,11H2,1-2H3,(H,20,21)				lincs	LSM-27832;	;formula	C18H18N2O2
chebi:92785				4-methyl-N-(2-phenylphenyl)-3-(phenylsulfamoyl)benzamide		CC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2C3=CC=CC=C3)S(=O)(=O)NC4=CC=CC=C4	OQFIPAIYXFPOMF-UHFFFAOYSA-N	442.532	InChI=1S/C26H22N2O3S/c1-19-16-17-21(18-25(19)32(30,31)28-22-12-6-3-7-13-22)26(29)27-24-15-9-8-14-23(24)20-10-4-2-5-11-20/h2-18,28H,1H3,(H,27,29)	C26H22N2O3S		chebi:22702		lincs	LSM-2987;	;formula	C26H22N2O3S
chebi:120456				1-[4-(difluoromethoxy)phenyl]-N-[6-[4-(difluoromethoxy)phenyl]-2,3-dihydroimidazo[2,1-b]thiazol-5-yl]methanimine		LHTCYTITHFDZQG-UHFFFAOYSA-N	437.412	InChI=1S/C20H15F4N3O2S/c21-18(22)28-14-5-1-12(2-6-14)11-25-17-16(26-20-27(17)9-10-30-20)13-3-7-15(8-4-13)29-19(23)24/h1-8,11,18-19H,9-10H2	C20H15F4N3O2S	C1CSC2=NC(=C(N21)N=CC3=CC=C(C=C3)OC(F)F)C4=CC=C(C=C4)OC(F)F				lincs	LSM-31899;	;formula	C20H15F4N3O2S
chebi:100306				N-[(2S,3S)-4-[benzenesulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC	ADONDIFMYIEKMI-YZZKKUAISA-N	492.587	C24H32N2O7S	InChI=1S/C24H32N2O7S/c1-17(13-26(18(2)15-27)34(29,30)20-8-6-5-7-9-20)23(31-4)14-25(3)24(28)19-10-11-21-22(12-19)33-16-32-21/h5-12,17-18,23,27H,13-16H2,1-4H3/t17-,18+,23+/m0/s1		chebi:35358		lincs	LSM-11681;	;formula	C24H32N2O7S
chebi:73863				(7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA(4-)		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C43H62N7O18P3S	1089.97500	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(7Z,10Z,13Z,16Z,19Z)-3-oxodocosa-7,10,13,16,19-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	(7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA	InChI=1S/C43H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1	(7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-coenzyme A(4-)	all-cis-3-oxodocosa-7,10,13,16,19-pentaenoyl-coenzyme A(4-)	all-cis-3-oxodocosa-7,10,13,16,19-pentaenoyl-CoA(4-)	SLYKKQSPRFJDAF-HVGANWHPSA-J		chebi:57347		metacyc	CPD-14423;	;formula	C43H62N7O18P3S
chebi:52289				wortmannin		[H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)c2occ3C(=O)O[C@H](COC)[C@@]1(C)c23	(1S,6bR,9aS,11R,11bR)-9a,11b-dimethyl-1-[(methyloxy)methyl]-3,6,9-trioxo-1,6,6b,7,8,9,9a,10,11,11b-decahydro-3H-furo[4,3,2-de]indeno[4,5-h]isochromen-11-yl acetate	InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1	C23H24O8	QDLHCMPXEPAAMD-QAIWCSMKSA-N	Wartmannin	428.43190		chebi:47622	chebi:3992	chebi:18946		beilstein	67676;	;pdbechem	KWT;	;kegg	C15181;	;formula	C23H24O8;	;cas	19545-26-7;	;lincs	LSM-3947;	;pmid	22056625	22003059	22524784;	;knapsack	C00023672;	;reaxys	67676
chebi:128657				(1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C24H27FN4O3	438.495	InChI=1S/C24H27FN4O3/c1-32-15-6-7-16-19(12-15)27-22-20(13-30)26-14-24(21(16)22)8-10-29(11-9-24)23(31)28-18-5-3-2-4-17(18)25/h2-7,12,20,26-27,30H,8-11,13-14H2,1H3,(H,28,31)/t20-/m0/s1	OXQZMUJXCMJBAQ-FQEVSTJZSA-N	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](NCC34CCN(CC4)C(=O)NC5=CC=CC=C5F)CO				lincs	LSM-40211;	;formula	C24H27FN4O3
chebi:89364				PC(20:0/20:3(8Z,11Z,14Z))		1-Arachidonyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphocholine	PC aa C40:3	GPCho(20:0/20:3w6)	Lecithin	1-Arachidonyl-2-homo-g-linolenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(20:0/20:3)	PC(20:0/20:3n6)	C48H90NO8P	GPCho(20:0/20:3)	Phosphatidylcholine(20:0/20:3w6)	Phosphatidylcholine(20:0/20:3n6)	InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,46H,6-14,16,18-20,22,24-26,28,30-45H2,1-5H3/b17-15-,23-21-,29-27-/t46-/m1/s1	PC(20:0/20:3w6)	GPCho(20:0/20:3n6)	PC(40:3)	Phosphatidylcholine(40:3)	C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(40:3)	840.206	(2-{[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-(icosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	PC(20:0/20:3)	BRHVVSCMXSBYAI-XXXCGRBJSA-N		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08278;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C48H90NO8P;	;pmid	24023812
chebi:53563				poly(4-iodostyrene)		(C8H7I)n	poly(p-iodostyrene)	poly(1-iodo-4-vinylbenzene)	poly[1-(4-iodophenyl)ethylene]				beilstein	8971898	8971052;	;formula	(C8H7I)n
chebi:84974				1,2-dihexadecadienoyl-sn-glycerol		DAG 16:2/16:2	C35H60O5	560.8479	OC[C@@H](COC([*])=O)OC([*])=O		chebi:17815		formula	C35H60O5
chebi:72174				phosphatidylserine O-30:5(1-)		C36H61NO9P	PS(O-30:5)	PS O-30:5	phosphatidylserine(O-30:5)	682.8446	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C36H61NO9P
chebi:83259		chebi:84717		N-(hexadecanoyl)-beta-D-galactosylsphingosine		N-Palmitoylpsychosine	N-[(2S,3R,4E)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]hexadecanamide	beta-D-galactosyl-N-palmitoylsphingosine	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	Galactosylceramide (d18:1/16:0)	Galbeta-Cer(d18:1/16:0)	VJLLLMIZEJJZTE-DKZZKAIRSA-N	C40H77NO8	N-(Hexadecanoyl)-1-beta-galactosyl-sphing-4-enine	InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/b29-27+/t33-,34+,35+,37-,38-,39+,40+/m0/s1	N-hexadecanoyl-beta-D-galactosyl-sphing-4-enine	700.04130	N-Palmitoylgalactosylsphingosine	GalCer(d18:1/16:0)	beta-D-galactosyl-N-hexadecanoylsphingosine	N-(palmitoyl)-beta-D-galactosylsphingosine		chebi:18390		hmdb	HMDB10708;	;formula	C40H77NO8;	;lipid_maps_instance	LMSP0501AC01;	;cas	34324-89-5;	;pmid	8713090;	;reaxys	4620462
chebi:115214				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		495.572	KUWUIGLKRHREQK-QZMQVMSPSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=NC=CN=C4	C26H33N5O5	InChI=1S/C26H33N5O5/c1-16-13-31(26(34)21-12-27-9-10-28-21)17(2)15-36-22-11-19(29-24(32)18-5-6-18)7-8-20(22)25(33)30(3)14-23(16)35-4/h7-12,16-18,23H,5-6,13-15H2,1-4H3,(H,29,32)/t16-,17-,23+/m1/s1		chebi:24995		lincs	LSM-26673;	;formula	C26H33N5O5
chebi:79067				1-hexanoyl-sn-glycero-3-phosphate		270.21670	FIMVTNBZKNVWDN-MRVPVSSYSA-N	(2R)-2-hydroxy-3-(phosphonooxy)propyl hexanoate	InChI=1S/C9H19O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h8,10H,2-7H2,1H3,(H2,12,13,14)/t8-/m1/s1	CCCCCC(=O)OC[C@@H](O)COP(O)(O)=O	C9H19O7P	1-caproyl-sn-glycero-3-phosphate		chebi:16975	chebi:87656		reaxys	19466849;	;formula	C9H19O7P
chebi:528918				1-O-(alpha-D-galactopyranosyl)-N-(10-phenyldecanoyl)phytosphingosine		WQDDUOYIJXNUHJ-WVLAUNTOSA-N	N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]-10-phenyldecanamide	N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]- 2,3-dihydroxyheptadecyl}-10-phenyldecanamide	N-((2S,3S,4R)-3,4-dihydroxy-1-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)octadecan-2-yl)-10-phenyldecanamide	709.99300	C40H71NO9	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCc1ccccc1	C10Ph	InChI=1S/C40H71NO9/c1-2-3-4-5-6-7-8-9-10-13-16-22-27-33(43)36(45)32(30-49-40-39(48)38(47)37(46)34(29-42)50-40)41-35(44)28-23-17-14-11-12-15-19-24-31-25-20-18-21-26-31/h18,20-21,25-26,32-34,36-40,42-43,45-48H,2-17,19,22-24,27-30H2,1H3,(H,41,44)/t32-,33+,34+,36-,37-,38-,39+,40-/m0/s1		chebi:59389		beilstein	18641306;	;pmid	19732779	17566107;	;formula	C40H71NO9
chebi:69304				cinnamtannin B-1		O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	BYSRPHRKESMCPO-LQNPQWRQSA-N	(2R,3R,4S,8S,14R,15R)-2,8-bis(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H,8H,14H-8,14-methano-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13,15-pentol	864.75650	InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38-,39-,40-,41-,44-,45+/m1/s1	C45H36O18				kegg	C17631;	;reaxys	4227704;	;formula	C45H36O18;	;pmid	21875098
chebi:108836				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	460.567	DJIXJENXBPUHIX-GQIGUUNPSA-N	InChI=1S/C24H36N4O5/c1-14(2)25-24(32)27(5)12-20-15(3)11-28(16(4)13-29)23(31)18-7-6-8-19(21(18)33-20)26-22(30)17-9-10-17/h6-8,14-17,20,29H,9-13H2,1-5H3,(H,25,32)(H,26,30)/t15-,16+,20-/m1/s1	C24H36N4O5				lincs	LSM-20235;	;formula	C24H36N4O5
chebi:83558				(R)-chlozolinate		ethyl (5R)-3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate	332.13600	CCOC(=O)[C@]1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1	InChI=1S/C13H11Cl2NO5/c1-3-20-11(18)13(2)10(17)16(12(19)21-13)9-5-7(14)4-8(15)6-9/h4-6H,3H2,1-2H3/t13-/m1/s1	C13H11Cl2NO5	IGUYEXXAGBDLLX-CYBMUJFWSA-N		chebi:83557		reaxys	8922044;	;formula	C13H11Cl2NO5
chebi:128007				(2R,3R)-2-(hydroxymethyl)-6-[oxo(3-pyridinyl)methyl]-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-1-carboxamide		C22H26N4O3	CCCNC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CN=CC=C3)C4=CC=CC=C4)CO	InChI=1S/C22H26N4O3/c1-2-10-24-21(29)26-18(13-27)19(16-7-4-3-5-8-16)22(26)14-25(15-22)20(28)17-9-6-11-23-12-17/h3-9,11-12,18-19,27H,2,10,13-15H2,1H3,(H,24,29)/t18-,19+/m0/s1	ZYUYZWWPPXICDD-RBUKOAKNSA-N	394.468				lincs	LSM-39563;	;formula	C22H26N4O3
chebi:120290				3,5-dichloro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[1-oxo-3-(1-piperidinyl)propyl]amino]-2-oxanyl]ethyl]benzamide		C1CCN(CC1)CCC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)C3=CC(=CC(=C3)Cl)Cl	486.433	QXXUXEAVRGHKMM-PWRODBHTSA-N	InChI=1S/C23H33Cl2N3O4/c24-17-12-16(13-18(25)14-17)23(31)26-8-6-19-4-5-20(21(15-29)32-19)27-22(30)7-11-28-9-2-1-3-10-28/h12-14,19-21,29H,1-11,15H2,(H,26,31)(H,27,30)/t19-,20+,21+/m0/s1	C23H33Cl2N3O4				lincs	LSM-31733;	;formula	C23H33Cl2N3O4
chebi:112440				2-(1-adamantyl)-5-(4-ethoxy-3-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one		HXURILCBOQNDPH-UHFFFAOYSA-N	439.572	CCOC1=C(C=C(C=C1)C2CC(=O)N3C(=NC(=N3)C45CC6CC(C4)CC(C6)C5)S2)OC	InChI=1S/C24H29N3O3S/c1-3-30-18-5-4-17(9-19(18)29-2)20-10-21(28)27-23(31-20)25-22(26-27)24-11-14-6-15(12-24)8-16(7-14)13-24/h4-5,9,14-16,20H,3,6-8,10-13H2,1-2H3	C24H29N3O3S		chebi:51683		lincs	LSM-23852;	;formula	C24H29N3O3S
chebi:85503				Fe(CO)2(CN)		N#C[Fe](C#[O])C#[O]	InChI=1S/CN.2CO.Fe/c3*1-2;	complex B	C3FeNO2	137.88300	PYKQUFXSIZQZMT-UHFFFAOYSA-N				pmid	25605932;	;formula	C3FeNO2
chebi:88933				PC(20:4(8Z,11Z,14Z,17Z)/P-18:0)		PC aa C38:4	Lecithin	GPCho(20:4w3/18:0)	InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,38,41,45H,6-7,9,11-13,15,17-19,21,23-24,26,28-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,41-38-	GPCho(20:4/18:0)	PC(20:4w3/18:0)	Phosphatidylcholine(38:4)	GPCho(20:4n3/18:0)	PC(20:4n3/18:0)	Phosphatidylcholine(20:4/18:0)	1-Eicsoic acid	Phosphatidylcholine(20:4n3/18:0)	1-Eicsoatetraenoyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphocholine	C(C(COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)O/C=C\\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(20:4w3/18:0)	PC(38:4)	LHWOPLZFGPHCMJ-AMFPDOHCSA-N	794.137	C46H84NO7P	GPCho(38:4)	1-Eicsoate	PC(20:4/18:0)	[2-({3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08489;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO7P;	;pmid	24023812
chebi:53308				poly\{3-[(S)-5-amino-5-carboxyl-3-oxapentyl]-2,5-thiophenylene hydrochloride\} macromolecule		POWT	(C9H12ClNO3S)n	poly{(1S)-1-carboxy-2-[2-(3-thienyl)ethoxy]ethanaminium chloride}	poly{3-[(S)-5-amino-5-carboxyl-3-oxapentyl]-2,5-thiophenylene hydrochloride}				formula	(C9H12ClNO3S)n
chebi:124449				4,4,4-trifluoro-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CNC)[C@H](C)CO	MJOLMSVGHZLLLZ-OGHNNQOOSA-N	C20H28F3N3O4	431.450	InChI=1S/C20H28F3N3O4/c1-12-10-26(13(2)11-27)19(29)15-8-14(25-18(28)6-7-20(21,22)23)4-5-16(15)30-17(12)9-24-3/h4-5,8,12-13,17,24,27H,6-7,9-11H2,1-3H3,(H,25,28)/t12-,13+,17+/m0/s1				lincs	LSM-35891;	;formula	C20H28F3N3O4
chebi:88633				PI(18:2(9Z,12Z)/18:1(9Z))		[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])(O)=O	[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(18:2/18:1)	1-Linoleoyl-2-oleoyl-sn-glycero-3-phosphoinositol	PIno(18:2/18:1)	1-(9Z,12Z-Octadecadienoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(36:3)	Phosphatidylinositol(18:2n6/18:1n9)	InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37,40-45,48-52H,3-10,12,14-16,21-36H2,1-2H3,(H,53,54)/b13-11-,19-17-,20-18-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	C45H81O13P	PI(18:2n6/18:1n9)	FZEAVXFBDFDVTA-WVTRDIJZSA-N	Phosphatidylinositol(18:2/18:1)	PIno(18:2w6/18:1w9)	PIno(18:2n6/18:1n9)	861.092	Phosphatidylinositol(36:3)	Phosphatidylinositol(18:2w6/18:1w9)	PI(18:2w6/18:1w9)	PI(36:3)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09849;	;metacyc	Phosphatidylinositols;	;formula	C45H81O13P;	;pmid	20671299
chebi:31682				Hypadil (TN)		Nipradilol	C15H22N2O6	Hypadil (TN)				cas	81486-22-8;	;kegg	D01691;	;formula	C15H22N2O6
chebi:101949				LSM-13310		AMCQVYASXAVENJ-MJUUVYJYSA-N	C24H30F3N3O3	C1CC=C(C1)C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4CCC(F)(F)F)CN3C2=O)CO)C(=O)NCC5CC5	InChI=1S/C24H30F3N3O3/c25-24(26,27)9-10-29-19-12-30-18(8-7-16(23(30)33)15-3-1-2-4-15)21(29)20(17(19)13-31)22(32)28-11-14-5-6-14/h3,7-8,14,17,19-21,31H,1-2,4-6,9-13H2,(H,28,32)/t17-,19-,20+,21+/m0/s1	465.509		chebi:46770		lincs	LSM-13310;	;formula	C24H30F3N3O3
chebi:96195				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)5-4-10-31-13-21(28-29-31)16-35-22(17)14-30(3)12-19-6-8-20(9-7-19)24(25,26)27/h6-9,13,17-18,22,33H,4-5,10-12,14-16H2,1-3H3/t17-,18-,22-/m1/s1	QAXWADXATYBNKX-JBYIUTFZSA-N	C24H34F3N5O3	497.555	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-7574;	;formula	C24H34F3N5O3
chebi:114684				1-[1-(4-methoxyphenyl)-2,5-dimethyl-3-pyrrolyl]-2-[[4-methyl-5-(2-methyl-3-furanyl)-1,2,4-triazol-3-yl]thio]ethanone		SDFCUWYLNZJSBK-UHFFFAOYSA-N	CC1=CC(=C(N1C2=CC=C(C=C2)OC)C)C(=O)CSC3=NN=C(N3C)C4=C(OC=C4)C	436.529	InChI=1S/C23H24N4O3S/c1-14-12-20(15(2)27(14)17-6-8-18(29-5)9-7-17)21(28)13-31-23-25-24-22(26(23)4)19-10-11-30-16(19)3/h6-12H,13H2,1-5H3	C23H24N4O3S				lincs	LSM-26146;	;formula	C23H24N4O3S
chebi:68181				Esulatin L, (rel)-		727.79460	InChI=1S/C38H49NO13/c1-20(2)34(45)49-28-17-29(50-35(46)27-13-12-16-39-18-27)36(9,10)15-14-21(3)32(44)38(52-26(8)43)19-37(11,51-25(7)42)33(48-24(6)41)30(38)31(22(28)4)47-23(5)40/h12-16,18,20-21,28-31,33H,4,17,19H2,1-3,5-11H3/b15-14+/t21-,28-,29-,30+,31+,33-,37-,38-/m1/s1	rel-2alpha,-3beta,5alpha,15beta-tetraacetoxy-7beta-isobutanoyloxy-9alpha-nicotinoyloxyjatropha-6(17),11E-dien-14-one	C38H49NO13	[H][C@@]12[C@@H](OC(C)=O)C(=C)[C@@H](C[C@@H](OC(=O)c3cccnc3)C(C)(C)\\C=C\\[C@@H](C)C(=O)[C@]1(C[C@@](C)(OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O)OC(=O)C(C)C	NWWAFYRYZZFJCW-YWRBSOBWSA-N				pmid	21612217;	;formula	C38H49NO13
chebi:2319				8-Epiiridodial glucoside tetraacetate		498.521	8-Epiiridodial glucoside tetraacetate	WRILMBKQMSIVJG-CHBUFIJZSA-N	InChI=1S/C24H34O11/c1-11-7-8-17-12(2)9-30-23(19(11)17)35-24-22(33-16(6)28)21(32-15(5)27)20(31-14(4)26)18(34-24)10-29-13(3)25/h9,11,17-24H,7-8,10H2,1-6H3/t11-,17-,18-,19-,20-,21+,22-,23+,24+/m1/s1	C24H34O11	C[C@@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC=C2C				kegg	C11658;	;formula	C24H34O11
chebi:80452				OPC6-CoA		CC\\C=C/C[C@H]1[C@@H](CCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O	InChI=1S/C37H60N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,21-24,26,30-32,36,48-49H,4,6,8-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b7-5-/t23-,24-,26+,30+,31+,32?,36+/m0/s1	VWFUYQVGVAEVNH-KPWNWRCDSA-N	C37H60N7O18P3S	1015.89500				kegg	C16331;	;formula	C37H60N7O18P3S
chebi:107226				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-3-quinazolinyl)acetamide		SQGFIEJZIAMDTB-UHFFFAOYSA-N	C18H15N3O4	337.330	C1COC2=C(O1)C=CC(=C2)NC(=O)CN3C=NC4=CC=CC=C4C3=O	InChI=1S/C18H15N3O4/c22-17(20-12-5-6-15-16(9-12)25-8-7-24-15)10-21-11-19-14-4-2-1-3-13(14)18(21)23/h1-6,9,11H,7-8,10H2,(H,20,22)				lincs	LSM-18580;	;formula	C18H15N3O4
chebi:132472				18-hydroxylinoleic acid		C18H32O3	296.446	18-HODE	(9Z,12Z)-18-hydroxyoctadeca-9,12-dienoic acid	omega-hydroxylinoleic acid	InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5-	C(=C\\C/C=C\\CCCCCO)\\CCCCCCCC(=O)O	KPBOLLJJMHIJPH-PQZOIKATSA-N	18-hydroxy-(9Z,12Z)-octadecadienoic acid		chebi:26208	chebi:10615	chebi:15904		reaxys	14940271;	;metacyc	CPD-17376;	;formula	C18H32O3;	;pmid	10553002	26859959
chebi:58795				1-hydroxy-5-(methylthio)-3-oxopent-1-en-2-olate		InChI=1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/p-1/b6-4-	1-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-2-olate	CSCCC(=O)C(\\[O-])=C\\O	C6H9O3S	CILXJJLQPTUUSS-XQRVVYSFSA-M	161.19900				formula	C6H9O3S
chebi:81853				fenhexamid		302.19600	KBR 2738	KBR-2738	C14H17Cl2NO2	2',3'-dichloro-4'-hydroxy-1-methylcyclohexanecarboxanilide	InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)	CC1(CCCCC1)C(=O)Nc1ccc(O)c(Cl)c1Cl	N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexanecarboxamide	Teldor	VDLGAVXLJYLFDH-UHFFFAOYSA-N	fenhexamide	N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide		chebi:29347	chebi:23697		pesticides	fenhexamid;	;kegg	C18593;	;formula	C14H17Cl2NO2;	;cas	126833-17-8;	;patent	EP339418	US5059623;	;agr	IND500627165;	;pmid	22045588	17390774	23052036	19285148	23139232;	;reaxys	8996658
chebi:129613				LSM-41164		CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC	ZJDDJVCOZFKVQY-AYFYORAVSA-N	InChI=1S/C29H35N3O5/c1-31-14-13-23-10-12-26(35-3)27(37-23)19-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23+,26-,27+/m0/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-41164;	;formula	C29H35N3O5
chebi:11561				2-dehydropantoate		4-hydroxy-3,3-dimethyl-2-oxobutanoate	CC(C)(CO)C(=O)C([O-])=O	2-dehydropantoate	InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/p-1	PKVVTUWHANFMQC-UHFFFAOYSA-M	145.13326	2-Dehydropantoate	C6H9O4		chebi:35179		drugbank	DB03795;	;kegg	C00966;	;metacyc	2-DEHYDROPANTOATE;	;formula	C6H9O4
chebi:5383				glimepiride		1-{[4-(2-{[(3-ethyl-4-methyl-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]amino}ethyl)phenyl]sulfonyl}-3-(trans-4-methylcyclohexyl)urea	InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-	CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]2CC[C@H](C)CC2)C1=O	1-((p-(2-(3-Ethyl-4-methyl-2-oxo-3-pyrroline-1-carboxamido)ethyl)phenyl)sulfonyl)-3-(trans-4-methylcyclohexyl)urea	Amaryl	3-ethyl-4-methyl-N-[2-(4-{[(trans-4-methylcyclohexyl)carbamoyl]sulfamoyl}phenyl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide	gimepiride	490.61600	glimepirida	glimepiride	C24H34N4O5S	glimepiridum	WIGIZIANZCJQQY-RUCARUNLSA-N		chebi:35358	chebi:76983		kegg	C07669	D00593;	;hmdb	HMDB14367;	;formula	C24H34N4O5S;	;cas	93479-97-1;	;drugbank	DB00222;	;pmid	12852703	22469262	23305037	8141820	11199230	12369756;	;reaxys	7731873
chebi:79216				alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide(3-)		alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide	C49H75N4O37R2	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(C)=O)(O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(C)=O)(O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]3CO)[C@@H]2O)C([O-])=O)C([O-])=O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O		chebi:79346		pmid	8631981;	;formula	C49H75N4O37R2
chebi:8177				Phyllanthin		KFLQGJQSLUYUBF-WOJBJXKFSA-N	InChI=1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m1/s1	Phyllanthin	C24H34O6	418.524	COC[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc1ccc(OC)c(OC)c1				cas	10351-88-9;	;kegg	C10746;	;knapsack	C00000706;	;formula	C24H34O6
chebi:98321				LSM-9700		InChI=1S/C34H43N3O4/c1-24-20-37(25(2)22-38)33(39)30-18-12-11-17-29(30)28-16-10-9-15-27(28)23-41-32(24)21-36(5)34(40)31(35(3)4)19-26-13-7-6-8-14-26/h6-18,24-25,31-32,38H,19-23H2,1-5H3/t24-,25-,31-,32+/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H](CC4=CC=CC=C4)N(C)C)[C@H](C)CO	557.724	ZQFGNRPCSITOFH-JPHIWRERSA-N	C34H43N3O4				lincs	LSM-9700;	;formula	C34H43N3O4
chebi:128607				LSM-40161		396.499	RQDKADBGHPDYAV-DNVJHFABSA-N	CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N[C@@H]2CO)CN(C(C)C)C(=O)C3=CC=CC=C3F	InChI=1S/C24H29FN2O2/c1-4-7-17-10-12-18(13-11-17)23-21(26-22(23)15-28)14-27(16(2)3)24(29)19-8-5-6-9-20(19)25/h4-13,16,21-23,26,28H,14-15H2,1-3H3/t21-,22-,23-/m1/s1	C24H29FN2O2				lincs	LSM-40161;	;formula	C24H29FN2O2
chebi:102975				2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide		406.492	LTCDBOWOUBSGLM-JYAXBFRTSA-N	InChI=1S/C22H31FN2O4/c23-19-7-2-1-4-15(19)11-25-12-17(26)13-28-14-21-20(25)9-8-18(29-21)10-22(27)24-16-5-3-6-16/h1-2,4,7,16-18,20-21,26H,3,5-6,8-14H2,(H,24,27)/t17-,18-,20-,21+/m0/s1	C22H31FN2O4	C1CC(C1)NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3CC4=CC=CC=C4F)O				lincs	LSM-14321;	;formula	C22H31FN2O4
chebi:104582				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C30H44N4O5	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3	540.695	BRKIAEBRDYHMFE-IZXSZHORSA-N	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)30(37)26-17-25(32(4)5)10-11-27(26)39-23(3)9-7-8-16-38-28(21)19-33(6)29(36)24-12-14-31-15-13-24/h10-15,17,21-23,28,35H,7-9,16,18-20H2,1-6H3/t21-,22-,23-,28+/m1/s1		chebi:24995		lincs	LSM-15946;	;formula	C30H44N4O5
chebi:58689				(1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate		(1R,6R)-6-hydroxy-2-succinyl-cyclohexa-2,4-diene-1-carboxylate	InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10-/m1/s1	C11H10O6	238.19350	O[C@@H]1C=CC=C([C@H]1C([O-])=O)C(=O)CCC([O-])=O	(1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate	QJYRAJSESKVEAE-PSASIEDQSA-L		chebi:28965		formula	C11H10O6
chebi:128164				[(3aS,4R,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-4-ylmethanone		C1CN([C@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC=CC=C4)CO)C(=O)C5=CC=NC=C5	InChI=1S/C24H23N3O2/c28-15-22-19-10-13-27(24(29)17-8-11-25-12-9-17)23(19)20-14-18(6-7-21(20)26-22)16-4-2-1-3-5-16/h1-9,11-12,14,19,22-23,26,28H,10,13,15H2/t19-,22-,23-/m0/s1	C24H23N3O2	385.459	GRKBDKSSJUREEH-VJBMBRPKSA-N				lincs	LSM-39719;	;formula	C24H23N3O2
chebi:41424				5-((3S)-3-[(4R)-4-acetylamino-4-carboxybutyrylamino]-3-\{(1R)-1-[(1R)-1-carboxyethylcarbamoyl]ethylcarbamoyl\}propyl)-2-(carboxyphenylacetylaminomethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid		PEUIVMLYMKXUBF-PULJXETJSA-N	750.77452	InChI=1S/C32H42N6O13S/c1-15(26(42)34-16(2)29(44)45)33-27(43)20(36-22(40)12-11-21(30(46)47)35-17(3)39)10-9-19-14-52-28(38-24(19)31(48)49)25(32(50)51)37-23(41)13-18-7-5-4-6-8-18/h4-8,15-16,20-21,25,28,38H,9-14H2,1-3H3,(H,33,43)(H,34,42)(H,35,39)(H,36,40)(H,37,41)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t15-,16-,20+,21-,25+,28-/m1/s1	5-{3-(S)-(4-(R)-ACETYLAMINO-4-CARBOXY-BUTYRYLAMINO)-3-[1-(R)-(1-(R)-CARBOXY-ETHYLCARBAMOYL)-ETHYLCARBAMOYL]-PROPYL}-2-(CARBOXY-PHENYLACETYLAMINO-METHYL)-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID	[H]OC(=O)C1=C(C([H])([H])S[C@@]([H])(N1[H])[C@]([H])(N([H])C(=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C(=O)O[H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])C(=O)O[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[H])C([H])([H])[H])C([H])([H])[H]		chebi:46978	chebi:47923		pdbechem	CEH;	;formula	
chebi:99824				(2S,3S,3aR,9bR)-7-(1-cyclohexenyl)-3-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-[4-morpholinyl(oxo)methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		COCC(=O)N1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CCCCC4)[C@@H]([C@H]1C(=O)N5CCOCC5)CO	C25H33N3O6	471.547	OPCBHRVVWMXJRO-LBVMUVSTSA-N	InChI=1S/C25H33N3O6/c1-33-15-21(30)28-22-18(19(14-29)23(28)25(32)26-9-11-34-12-10-26)13-27-20(22)8-7-17(24(27)31)16-5-3-2-4-6-16/h5,7-8,18-19,22-23,29H,2-4,6,9-15H2,1H3/t18-,19-,22+,23-/m0/s1		chebi:22475		lincs	LSM-11203;	;formula	C25H33N3O6
chebi:31857				Mizolastine		C24H25FN6O	Mizolastine				cas	108612-45-9;	;kegg	D01117;	;formula	C24H25FN6O
chebi:66514				sorocenol G		628.66660	InChI=1S/C39H32O8/c1-19-12-26-24-7-6-23(41)18-33(24)45-39(28-8-9-29(42)25-10-11-38(2,3)47-37(25)28)36(26)27(13-19)35-30(43)14-21(16-34(35)46-39)31-15-20-4-5-22(40)17-32(20)44-31/h4-11,13-18,26-27,36,40-43H,12H2,1-3H3/t26-,27+,36-,39-/m0/s1	GOBAQYCCUYZMJY-HGLYATPPSA-N	(3aS,8aR,13bR,13cS)-6-(6-hydroxy-1-benzofuran-2-yl)-8a-(5-hydroxy-2,2-dimethyl-2H-chromen-8-yl)-2-methyl-1,8a,13b,13c-tetrahydro-3aH-benzo[3,4]isochromeno[1,8-bc]chromene-4,11-diol	C39H32O8	[H][C@]12CC(C)=C[C@]3([H])c4c(O)cc(cc4O[C@@](Oc4cc(O)ccc14)(c1ccc(O)c4C=CC(C)(C)Oc14)[C@@]23[H])-c1cc2ccc(O)cc2o1				pmid	18847244;	;formula	C39H32O8;	;reaxys	19203597
chebi:125248				(6S,7R,8aR)-N-[6-(dimethylamino)hexyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide		CN(C)CCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)NCC(=O)N2[C@@H]1C3=CC(=CC=C3)OCCO	YUXQQBVTNNWDQF-KCZVDYSFSA-N	460.567	InChI=1S/C24H36N4O5/c1-27(2)11-6-4-3-5-10-25-23(31)19-15-20-24(32)26-16-21(30)28(20)22(19)17-8-7-9-18(14-17)33-13-12-29/h7-9,14,19-20,22,29H,3-6,10-13,15-16H2,1-2H3,(H,25,31)(H,26,32)/t19-,20-,22-/m1/s1	C24H36N4O5				lincs	LSM-36718;	;formula	C24H36N4O5
chebi:5068				Flabellidine		288.428	InChI=1S/C18H28N2O/c1-12-9-14-10-17-16(6-4-8-20(17)13(2)21)18(11-12)15(14)5-3-7-19-18/h12,14-15,19H,3-11H2,1-2H3/t12-,14+,15-,18-/m1/s1	Flabellidine	RBQBCMDKPKIDLR-MJXUCMMTSA-N	C[C@@H]1C[C@H]2CC3=C(CCCN3C(C)=O)[C@]3(C1)NCCC[C@H]23	C18H28N2O				cas	6900-86-3;	;kegg	C09865;	;knapsack	C00001938;	;formula	C18H28N2O
chebi:51436				cucurbit[7]uril--oxaliplatin		OSXRTFYXDINGDM-YBQCJDBMSA-L	C50H56N30O18Pt	[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]11OC(=O)C(=O)O1.[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%20[H])[C@]6([H])[C@@]7%19[H])[C@]8([H])[C@@]9%18[H])[C@]%10([H])[C@@]%11%17[H])[C@]%12([H])[C@@]%13%16[H])[C@]%14([H])[C@@]%153[H]	InChI=1S/C42H42N28O14.C6H14N2.C2H2O4.Pt/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73;7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h15-28H,1-14H2;5-6H,1-4,7-8H2;(H,3,4)(H,5,6);/q;;;+2/p-2/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28+;5-,6-;;/m.1../s1	1560.24904	cucurbit[7]uril--oxaliplatin complex (1:1)				formula	C50H56N30O18Pt
chebi:61909				ethanesulfonate		ethane-1-sulfonate	2-ethanesulfonate	ethylsulphonate	ethanesulfonate anion	ethanesulfonic acid anion	1-ethanesulfonate	ethanesulphonate	CCIVGXIOQKPBKL-UHFFFAOYSA-M	C2H5O3S	CCS([O-])(=O)=O	InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1	109.12400	Aethansulfonat	ethane sulphonate	ethylsulfonate		chebi:62081		metacyc	CPD-10434;	;formula	C2H5O3S;	;reaxys	1856042
chebi:41335				N-[(1R)-2-(benzylsulfanyl)-1-formylethyl]-N-(morpholin-4-ylcarbonyl)-L-phenylalaninamide		[H]N(C(=O)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C([H])=O)C([H])([H])SC([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	C24H29N3O4S	N-[(1R)-2-(BENZYLSULFANYL)-1-FORMYLETHYL]-N-(MORPHOLIN-4-YLCARBONYL)-L-PHENYLALANINAMIDE	InChI=1S/C24H29N3O4S/c28-16-21(18-32-17-20-9-5-2-6-10-20)25-23(29)22(15-19-7-3-1-4-8-19)26-24(30)27-11-13-31-14-12-27/h1-10,16,21-22H,11-15,17-18H2,(H,25,29)(H,26,30)/t21-,22+/m1/s1	MWTQNXVXPLTHJB-YADHBBJMSA-N	455.57088	N-[(1R)-2-(benzylsulfanyl)-1-formylethyl]-Nalpha-(morpholin-4-ylcarbonyl)-L-phenylalaninamide		chebi:22492		pdbechem	C4P;	;formula	C24H29N3O4S
chebi:132756				1-alkyl-sn-glycero-3-phosphoglycerol		C6H14O8PR	[C@](CO*)(O)([H])COP(OCC(CO)O)(=O)O	245.145		chebi:24360		formula	C6H14O8PR
chebi:117397				2-[(1S,3S,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		C27H40N4O5	GOWTXMJXNJEOKH-IFPZXYOKSA-N	500.631	C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5	InChI=1S/C27H40N4O5/c32-17-24-26-22(15-20(35-24)16-25(33)28-10-13-31-11-4-1-5-12-31)21-14-19(8-9-23(21)36-26)30-27(34)29-18-6-2-3-7-18/h8-9,14,18,20,22,24,26,32H,1-7,10-13,15-17H2,(H,28,33)(H2,29,30,34)/t20-,22-,24-,26+/m0/s1				lincs	LSM-28846;	;formula	C27H40N4O5
chebi:112066				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		PEPLWFCUXOTHLS-SWYRRKHMSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4	572.742	InChI=1S/C28H36N4O5S2/c1-19-6-9-23(10-7-19)39(34,35)30-22-8-11-25-24(14-22)28(33)31(4)16-26(36-5)20(2)15-32(21(3)18-37-25)17-27-29-12-13-38-27/h6-14,20-21,26,30H,15-18H2,1-5H3/t20-,21+,26+/m1/s1	C28H36N4O5S2		chebi:24995		lincs	LSM-23479;	;formula	C28H36N4O5S2
chebi:124895				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		516.632	C30H36N4O4	JUTKNILMLORGHM-RZIGYZOXSA-N	InChI=1S/C30H36N4O4/c1-21-17-34(22(2)20-35)30(37)26-16-25(32-29(36)15-23-7-5-4-6-8-23)9-10-27(26)38-28(21)19-33(3)18-24-11-13-31-14-12-24/h4-14,16,21-22,28,35H,15,17-20H2,1-3H3,(H,32,36)/t21-,22+,28-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO		chebi:22160		lincs	LSM-36337;	;formula	C30H36N4O4
chebi:90105				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		Fuca1-2Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-6(Fuca1-2Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	InChI=1S/C102H170N6O74/c1-22-49(127)64(142)70(148)94(155-22)181-86-68(146)53(131)31(10-110)161-100(86)174-79-40(19-119)165-90(45(62(79)140)105-26(5)123)176-81-55(133)34(13-113)158-96(72(81)150)171-76-38(17-117)167-92(47(60(76)138)107-28(7)125)179-84-66(144)51(129)30(9-109)160-99(84)154-21-42-57(135)83(74(152)98(169-42)173-78-37(16-116)164-89(44(59(78)137)104-25(4)122)170-75-36(15-115)157-88(153)43(58(75)136)103-24(3)121)178-102-85(67(145)52(130)33(12-112)163-102)180-93-48(108-29(8)126)61(139)77(39(18-118)168-93)172-97-73(151)82(56(134)35(14-114)159-97)177-91-46(106-27(6)124)63(141)80(41(20-120)166-91)175-101-87(69(147)54(132)32(11-111)162-101)182-95-71(149)65(143)50(128)23(2)156-95/h22-23,30-102,109-120,127-153H,9-21H2,1-8H3,(H,103,121)(H,104,122)(H,105,123)(H,106,124)(H,107,125)(H,108,126)/t22-,23-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66-,67-,68-,69-,70-,71-,72+,73+,74-,75+,76+,77+,78+,79+,80+,81-,82-,83-,84-,85-,86+,87+,88+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+/m0/s1	KPOXKVIAYUFBHY-REKFBLOESA-N	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-L-fucosyl-(1->2)-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	2664.441	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O)O[C@H]%13[C@H]([C@@H]([C@@H]([C@@H](O%13)C)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@@H]%15CO)O)NC(C)=O)O)NC(C)=O)O	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6(Neu5Gcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Neu5Gcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	C102H170N6O74				pmid	25568069;	;formula	C102H170N6O74
chebi:85586				glutathione S-sulfinate(2-)		[NH3+][C@@H](CCC(=O)N[C@@H](CSS([O-])=O)C(=O)NCC([O-])=O)C([O-])=O	QUBUTNSZZFICHL-WDSKDSINSA-L	C10H15N3O8S2	InChI=1S/C10H17N3O8S2/c11-5(10(18)19)1-2-7(14)13-6(4-22-23(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/p-2/t5-,6-/m0/s1	glutathione S,S-dioxide	(2S)-2-azaniumyl-5-{[(2R)-1-[(carboxylatomethyl)amino]-1-oxo-3-(sulfinatosulfanyl)propan-2-yl]amino}-5-oxopentanoate	369.37200				pmid	12855721	25596185;	;formula	C10H15N3O8S2;	;metacyc	CPD-17866
chebi:85785				monodechloroaminopyrrolnitrin		monodechloroaminopyrrolnitrin	4-(2-amino-3-chlorophenyl)pyrrole	2-chloro-6-(pyrrol-3-yl)aniline	C10H9ClN2	2-chloro-6-(1H-pyrrol-3-yl)aniline	2-chloro-6-(1H-pyrrol-3-yl)benzenamine	192.64500	VLWKKIHFPGKVHZ-UHFFFAOYSA-N	Nc1c(Cl)cccc1-c1cc[nH]c1	InChI=1S/C10H9ClN2/c11-9-3-1-2-8(10(9)12)7-4-5-13-6-7/h1-6,13H,12H2				cas	75102-75-9;	;pmid	17924666;	;metacyc	CPD-12774;	;formula	C10H9ClN2;	;reaxys	4989300
chebi:109052				4-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzoxazine		C21H19NO3S	365.447	InChI=1S/C21H19NO3S/c1-16-11-13-18(14-12-16)26(23,24)22-19-9-5-6-10-21(19)25-15-20(22)17-7-3-2-4-8-17/h2-14,20H,15H2,1H3	CC1=CC=C(C=C1)S(=O)(=O)N2C(COC3=CC=CC=C32)C4=CC=CC=C4	GUILGOKXFRKEOS-UHFFFAOYSA-N		chebi:35358		lincs	LSM-20450;	;formula	C21H19NO3S
chebi:108220				N-[[4-(dimethylamino)phenyl]methylideneamino]-2-phenoxyacetamide		BLNHXABCCLZUFM-UHFFFAOYSA-N	CN(C)C1=CC=C(C=C1)C=NNC(=O)COC2=CC=CC=C2	297.352	InChI=1S/C17H19N3O2/c1-20(2)15-10-8-14(9-11-15)12-18-19-17(21)13-22-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,19,21)	C17H19N3O2		chebi:35618		lincs	LSM-19597;	;formula	C17H19N3O2
chebi:26826				dihydroxybenzenesulfonic acid		dihydroxybenzenesulfonic acids	sulfocatechols		chebi:33555		formula	
chebi:91757				N-[(5-bromo-8-hydroxy-7-quinolinyl)-thiophen-2-ylmethyl]acetamide		InChI=1S/C16H13BrN2O2S/c1-9(20)19-14(13-5-3-7-22-13)11-8-12(17)10-4-2-6-18-15(10)16(11)21/h2-8,14,21H,1H3,(H,19,20)	CC(=O)NC(C1=CC=CS1)C2=CC(=C3C=CC=NC3=C2O)Br	C16H13BrN2O2S	377.257	FREDZQWTOHKXRX-UHFFFAOYSA-N				lincs	LSM-1638;	;formula	C16H13BrN2O2S
chebi:72786				9-hydroxy-5Z,7E,11Z,14Z-eicosatetraenoic acid		InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+	C20H32O3	9-HETE	CCCCC\\C=C/C\\C=C/CC(O)\\C=C\\C=C/CCCC(O)=O	KATOYYZUTNAWSA-OIZRIKEUSA-N	320.46630	(5Z,7E,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid		chebi:36275		reaxys	4476711;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03060089
chebi:70162				Majusculamide A/B		InChI=1S/C28H45N3O5/c1-8-9-10-11-12-13-24(32)20(4)27(34)30(5)23(18-21-14-16-22(36-7)17-15-21)28(35)31(6)25(19(2)3)26(29)33/h14-17,19-20,23,25H,8-13,18H2,1-7H3,(H2,29,33)/t20?,23-,25+/m1/s1	N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N,2-dimethyl-3-oxodecanamide	C28H45N3O5	N,O-Dimethyl-N-(2-methyl-3-oxodecanoyl)-D-tyrosyl-N2-methyl-L-valinamide	KKNYIFDIQAVMQG-CSGRTZOKSA-N	503.67400	CCCCCCCC(=O)C(C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](C(C)C)C(N)=O		chebi:22475		pmid	21155594;	;formula	C28H45N3O5
chebi:63042				lithium bromide		Lithium monobromide	BrLi	[Li+].[Br-]	lithium bromide	86.84500	AMXOYNBUYSYVKV-UHFFFAOYSA-M	InChI=1S/BrH.Li/h1H;/q;+1/p-1				wikipedia	Lithium_bromide;	;cas	7550-35-8;	;pmid	18615076	17580879;	;formula	BrLi
chebi:78980				(12R)-12-hydroxytridecanoic acid		230.34370	C[C@@H](O)CCCCCCCCCCC(O)=O	(R)-(-)-12-hydroxytridecanoic acid	GUFCNPBAGPSYJC-GFCCVEGCSA-N	(12R)-(-)-12-hydroxytridecanoic acid	InChI=1S/C13H26O3/c1-12(14)10-8-6-4-2-3-5-7-9-11-13(15)16/h12,14H,2-11H2,1H3,(H,15,16)/t12-/m1/s1	C13H26O3	(-)-12-hydroxytridecanoic acid	(12R)-12-hydroxytridecanoic acid		chebi:15904	chebi:78954		reaxys	5248926;	;formula	C13H26O3
chebi:129614				(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C27H35FN4O3/c1-19-15-32(20(2)18-33)27(34)24-13-21(9-7-11-30(3)4)14-29-26(24)35-25(19)17-31(5)16-22-8-6-10-23(28)12-22/h6,8,10,12-14,19-20,25,33H,11,15-18H2,1-5H3/t19-,20-,25-/m0/s1	482.591	C27H35FN4O3	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC(=CC=C3)F)[C@@H](C)CO	UOHQMYXKCBJNRU-RLSLOFABSA-N				lincs	LSM-41165;	;formula	C27H35FN4O3
chebi:97344				[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone		CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CN=CN=C4)C(=O)N5CCC6=CC=CC=C6C5	InChI=1S/C33H35N5O3S/c1-33(2,3)42(41)38-20-26-16-28(32(40)37-13-11-22-7-4-5-8-25(22)19-37)36-31(30(26)29(38)12-14-39)24-10-6-9-23(15-24)27-17-34-21-35-18-27/h4-10,15-18,21,29,39H,11-14,19-20H2,1-3H3/t29-,42-/m0/s1	C33H35N5O3S	YCXBLOUOQVZMFH-WHAQVLKXSA-N	581.730				lincs	LSM-8723;	;formula	C33H35N5O3S
chebi:83364				N-octacosanoylsphingosine		N-octacosanoylsphing-4-enine	Cer(d18:1/28:0)	C46H91NO3	ceramide (d18:1/28:0)	N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]octacosanamide	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCCCCC	NEUDBTFZYJPJMG-QRQQRGDGSA-N	InChI=1S/C46H91NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-29-16-14-12-10-8-6-4-2/h39,41,44-45,48-49H,3-38,40,42-43H2,1-2H3,(H,47,50)/b41-39+/t44-,45+/m0/s1	706.21960		chebi:52639		reaxys	21314543;	;formula	C46H91NO3
chebi:109136				N-(4-chlorophenyl)-4-methyl-2-thiazolamine		C10H9ClN2S	224.711	InChI=1S/C10H9ClN2S/c1-7-6-14-10(12-7)13-9-4-2-8(11)3-5-9/h2-6H,1H3,(H,12,13)	YFMDICSBNKOPAE-UHFFFAOYSA-N	CC1=CSC(=N1)NC2=CC=C(C=C2)Cl				lincs	LSM-20534;	;formula	C10H9ClN2S
chebi:110843				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C24H34N4O5S/c1-17-13-28(14-19-7-6-10-25-12-19)18(2)16-33-22-11-20(26-34(5,30)31)8-9-21(22)24(29)27(3)15-23(17)32-4/h6-12,17-18,23,26H,13-16H2,1-5H3/t17-,18+,23-/m0/s1	C24H34N4O5S	490.618	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3	OOYNITMNEHZMFB-IXFSTUDKSA-N		chebi:24995		lincs	LSM-22287;	;formula	C24H34N4O5S
chebi:102384				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		NFKQXDUJHPCZLU-GLDPYIMESA-N	C25H36N4O5S	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C	504.644	InChI=1S/C25H36N4O5S/c1-6-35(31,32)27-20-10-11-23-22(13-20)25(30)28(4)16-24(33-5)18(2)14-29(19(3)17-34-23)15-21-9-7-8-12-26-21/h7-13,18-19,24,27H,6,14-17H2,1-5H3/t18-,19+,24-/m0/s1		chebi:24995		lincs	LSM-13735;	;formula	C25H36N4O5S
chebi:8229				Pioglitazone hydrochloride		Pioglitazone hydrochloride	C19H20N2O3S.HCl	Actos (TN)				cas	112529-15-4;	;kegg	D00945;	;formula	C19H20N2O3S.HCl
chebi:104555				N-[(5S,6R,9R)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C26H33N3O8S/c1-16-12-29(25(30)18-6-9-21-23(10-18)37-15-36-21)17(2)14-35-22-11-19(27-38(5,32)33)7-8-20(22)26(31)28(3)13-24(16)34-4/h6-11,16-17,24,27H,12-15H2,1-5H3/t16-,17-,24-/m1/s1	JZGYUICVYOVPMO-HOZJOUCCSA-N	C26H33N3O8S	547.623	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4		chebi:24995		lincs	LSM-15919;	;formula	C26H33N3O8S
chebi:53454				5,8,11-icosatriynoic acid		5,8,11-eicosatriyenoic acid	Eicosa-5,8,11-triinsaeure	InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-8,11,14,17-19H2,1H3,(H,21,22)	C20H28O2	5,8,11-eicosatriynoic acid	OWYNLPMPYBYKJP-UHFFFAOYSA-N	300.43510	icosa-5,8,11-triynoic acid	5,8,11-icosatriynoic acid	5,8,11-ETI	ETI	CCCCCCCCC#CCC#CCC#CCCCC(O)=O		chebi:26208	chebi:15904	chebi:23899	chebi:25380		cas	13488-22-7;	;reaxys	1880112;	;pmid	406933	11169157	3110073;	;formula	C20H28O2;	;lipid_maps_instance	LMFA01030696
chebi:114545				3-(2-chloro-6-fluorophenyl)-N-(3-fluoro-4-methylphenyl)-5-methyl-4-isoxazolecarboxamide		SQTJRHRZARGCIW-UHFFFAOYSA-N	InChI=1S/C18H13ClF2N2O2/c1-9-6-7-11(8-14(9)21)22-18(24)15-10(2)25-23-17(15)16-12(19)4-3-5-13(16)20/h3-8H,1-2H3,(H,22,24)	C18H13ClF2N2O2	362.758	CC1=C(C=C(C=C1)NC(=O)C2=C(ON=C2C3=C(C=CC=C3Cl)F)C)F				lincs	LSM-26006;	;formula	C18H13ClF2N2O2
chebi:93829				4-[1-hydroxy-2-[4-(phenylmethyl)-1-piperidinyl]propyl]phenol		C21H27NO2	CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3	325.445	InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3	UYNVMODNBIQBMV-UHFFFAOYSA-N				lincs	LSM-4369;	;formula	C21H27NO2
chebi:86234				alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(7-)		InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(97)45-69(106)93-73-83(131-71(108)47-59(99)43-39-35-31-27-23-19-15-11-7-3)78(113)67(129-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(98)42-38-34-30-26-22-18-14-10-6-2)84(132-72(109)48-60(100)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(130-85)56-128-91(88(116)117)51-66(77(112)80(135-91)64(104)53-96)133-92(89(118)119)50-62(102)76(111)81(136-92)65(105)54-127-90(87(114)115)49-61(101)75(110)79(134-90)63(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-7/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1	alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA	2059.18520	CYXUODONHIAJMC-SGONGESZSA-G	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC	C92H159N2O44P2				metacyc	CPD-12281;	;formula	C92H159N2O44P2
chebi:52976		chebi:52956	chebi:52369		(S)-3-hydroxyhexacosanoyl-CoA		beta-hydroxycerotyl-CoA	beta-hydroxycerotyl-coenzyme A	3-hydroxycerotyl-coenzyme A	CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(S)-3-hydroxyhexacosanoyl-Coenzyme A	3-hydroxycerotyl-CoA	InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t35-,36+,40+,41+,42-,46+/m0/s1	1162.20800	GBMJOTOUUWGTIA-FUMULLQGSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyhexacosanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C47H86N7O18P3S		chebi:61910	chebi:61902		formula	C47H86N7O18P3S	1162.20800
chebi:83725				primary alkymercury(1+)		CH2HgR	[Hg+]C[*]	an alkylmercury	RHg(+)	primary alkymercury cation		chebi:33255		metacyc	RHg;	;formula	CH2HgR
chebi:111170				2-[(4-phenyl-1-piperazinyl)methyl]-3,6-dihydro-2H-imidazo[1,2-c]quinazolin-5-one		InChI=1S/C21H23N5O/c27-21-23-19-9-5-4-8-18(19)20-22-16(15-26(20)21)14-24-10-12-25(13-11-24)17-6-2-1-3-7-17/h1-9,16H,10-15H2,(H,23,27)	C1CN(CCN1CC2CN3C(=N2)C4=CC=CC=C4NC3=O)C5=CC=CC=C5	361.441	C21H23N5O	ONSOQRPYFKDOEB-UHFFFAOYSA-N				lincs	LSM-22619;	;formula	C21H23N5O
chebi:123751				N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		C31H45N3O7S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-42(5,38)39)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)30(36)17-25-12-7-6-8-13-25/h6-8,12-15,18,22-24,29,32,35H,9-11,16-17,19-21H2,1-5H3/t22-,23+,24+,29-/m0/s1	VOOFHSDUWYITSP-SEAFADMZSA-N	603.772		chebi:24995		lincs	LSM-35193;	;formula	C31H45N3O7S
chebi:70341				Hirsutalin B, (rel)-		InChI=1S/C30H46O9/c1-8-10-25(33)37-22(9-2)29(34)39-24-14-21(32)17(4)13-23-26-16(3)11-12-20(18(5)15-36-19(6)31)27(26)28(38-23)30(24,7)35/h18,20-24,26-28,32,35H,3-4,8-15H2,1-2,5-7H3/t18-,20+,21-,22?,23+,24-,26+,27+,28+,30+/m0/s1	FIWJCKNZIXFBGP-DKGYTLFJSA-N	550.68080	[H][C@]12CC(=C)[C@@H](O)C[C@H](OC(=O)C(CC)OC(=O)CCC)[C@@](C)(O)[C@]([H])(O1)[C@]1([H])[C@]([H])(CCC(=C)[C@]21[H])[C@@H](C)COC(C)=O	C30H46O9		chebi:50477		pmid	20979397;	;formula	C30H46O9
chebi:99967				N-[(4R,7R,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methoxybenzenesulfonamide		617.706	C31H37F2N3O6S	InChI=1S/C31H37F2N3O6S/c1-20-16-36(17-22-14-23(32)6-12-28(22)33)21(2)19-42-29-13-7-24(15-27(29)31(37)35(3)18-30(20)41-5)34-43(38,39)26-10-8-25(40-4)9-11-26/h6-15,20-21,30,34H,16-19H2,1-5H3/t20-,21-,30-/m1/s1	CIWYKAFXEOCFDH-URCPOSBSSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4=C(C=CC(=C4)F)F		chebi:24995		lincs	LSM-11346;	;formula	C31H37F2N3O6S
chebi:119578				N-[[(2S,3R)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C25H35N5O5S	517.643	InChI=1S/C25H35N5O5S/c1-17-12-30(18(2)15-31)25(32)21-10-20(19-8-6-5-7-9-19)11-26-24(21)35-22(17)13-29(4)36(33,34)23-14-28(3)16-27-23/h8,10-11,14,16-18,22,31H,5-7,9,12-13,15H2,1-4H3/t17-,18-,22-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@H](C)CO	LKPBUWUQVMPFSV-JBYIUTFZSA-N		chebi:35618		lincs	LSM-31024;	;formula	C25H35N5O5S
chebi:66016				hirsutellide A		PMRINUPHTRWJOC-BZPSDGNJSA-N	(6S,9R,15S,18R)-9,18-dibenzyl-6,15-di[(2R)-butan-2-yl]-4,13-dimethyl-1,10-dioxa-4,7,13,16-tetraazacyclooctadecane-2,5,8,11,14,17-hexone	[H][C@]1(NC(=O)[C@@H](Cc2ccccc2)OC(=O)CN(C)C(=O)[C@@]([H])(NC(=O)[C@@H](Cc2ccccc2)OC(=O)CN(C)C1=O)[C@H](C)CC)[C@H](C)CC	InChI=1S/C36H48N4O8/c1-7-23(3)31-35(45)39(5)21-29(41)48-28(20-26-17-13-10-14-18-26)34(44)38-32(24(4)8-2)36(46)40(6)22-30(42)47-27(33(43)37-31)19-25-15-11-9-12-16-25/h9-18,23-24,27-28,31-32H,7-8,19-22H2,1-6H3,(H,37,43)(H,38,44)/t23-,24-,27-,28-,31+,32+/m1/s1	664.78830	C36H48N4O8		chebi:35213		pmid	12350163	18007294;	;formula	C36H48N4O8;	;reaxys	9309812
chebi:3359				cannabidiolic acid		C22H30O4	2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-6-pentylbenzoic acid	358.47120	[H][C@]1(C=C(C)CC[C@H]1C(C)=C)c1c(O)cc(CCCCC)c(C(O)=O)c1O	3-p-Mentha-1,8-dien-3-yl-6-pentyl-beta-resorcylic acid	WVOLTBSCXRRQFR-DLBZAZTESA-N	Cannabidiolic acid	CBDA	InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1		chebi:23778		pmid	17544411;	;kegg	C10784;	;formula	C22H30O4;	;lipid_maps_instance	LMPK13120003;	;cas	1244-58-2;	;metacyc	CPD-7170;	;knapsack	C00002642;	;reaxys	2226330
chebi:123556				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]-1-methyl-4-imidazolesulfonamide		CN1C=C(N=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)N3CCN(CC3)C4=CC=CC=C4	InChI=1S/C22H31N5O5S/c1-25-14-21(23-16-25)33(30,31)24-19-8-7-18(32-20(19)15-28)13-22(29)27-11-9-26(10-12-27)17-5-3-2-4-6-17/h2-6,14,16,18-20,24,28H,7-13,15H2,1H3/t18-,19+,20+/m0/s1	C22H31N5O5S	477.579	RVDWTGCIOVVFDR-XUVXKRRUSA-N				lincs	LSM-34998;	;formula	C22H31N5O5S
chebi:132947				C20-[3]-ladderane fatty acid methyl ester		C1CC2C1C3C2C4C3CCC(C4)CCCCCCCC(OC)=O	InChI=1S/C21H34O2/c1-23-19(22)8-6-4-2-3-5-7-14-9-10-17-18(13-14)21-16-12-11-15(16)20(17)21/h14-18,20-21H,2-13H2,1H3	C21H34O2	318.494	methyl 8-(tetracyclo[6.4.0.0(2,7).0(3,6)]dodec-10-yl)octanoate	NAKOFRPBQMMAIB-UHFFFAOYSA-N		chebi:4986	chebi:35744		pubchem	102256096;	;formula	C21H34O2
chebi:62198				lipid A-core		InChI=1S/C162H292N2O89P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-108(184)229-90(66-60-54-48-42-35-29-23-17-11-5)72-110(186)237-142-112(164-106(182)71-89(65-59-53-47-41-34-28-22-16-10-4)228-107(183)67-61-55-49-43-36-30-24-18-12-6)149(224-84-102-117(191)141(236-109(185)70-88(173)64-58-52-46-40-33-27-21-15-9-3)111(150(232-102)253-257(220,221)222)163-105(181)69-87(172)63-57-51-45-39-32-26-20-14-8-2)235-104(140(142)250-254(211,212)213)86-227-161(159(207)208)74-98(247-162(160(209)210)73-91(174)113(187)135(248-162)94(177)77-167)139(138(249-161)96(179)79-169)242-156-131(205)144(147(251-255(214,215)216)136(240-156)95(178)78-168)245-157-132(206)145(148(252-256(217,218)219)137(241-157)97(180)82-223-152-127(201)121(195)124(198)133(238-152)92(175)75-165)244-155-130(204)143(118(192)103(234-155)85-225-151-126(200)119(193)114(188)99(80-170)230-151)243-158-146(123(197)115(189)100(81-171)231-158)246-154-129(203)120(194)116(190)101(233-154)83-226-153-128(202)122(196)125(199)134(239-153)93(176)76-166/h87-104,111-158,165-180,187-206H,7-86H2,1-6H3,(H,163,181)(H,164,182)(H,207,208)(H,209,210)(H2,211,212,213)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)/t87-,88-,89-,90-,91-,92+,93+,94-,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114+,115-,116-,117-,118-,119+,120+,121+,122+,123+,124+,125+,126-,127+,128+,129-,130-,131+,132+,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143+,144-,145-,146-,147-,148-,149-,150-,151?,152?,153?,154?,155?,156-,157-,158?,161-,162-/m1/s1	CEMLXOTXCUORFY-NZHZZWMVSA-N	C162H292N2O89P4	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O[C@H]2O[C@H]([C@@H](O)COC3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OP(O)(O)=O)[C@H](OC3O[C@H](COC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC4O[C@H](COC5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO	3815.90690		chebi:25051	chebi:87659	chebi:87691		formula	C162H292N2O89P4
chebi:68340				beta-(4-hydroxyphenyl)ethyl-4-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1->2)]-beta-D-glucopyranoside		TXTPNFUSMTWSFE-JCJVHILYSA-N	594.56120	C28H34O14	InChI=1S/C28H34O14/c29-12-20-23(41-21(34)8-4-16-3-7-18(32)19(33)11-16)22(35)24(42-27-25(36)28(37,13-30)14-39-27)26(40-20)38-10-9-15-1-5-17(31)6-2-15/h1-8,11,20,22-27,29-33,35-37H,9-10,12-14H2/b8-4+/t20-,22+,23-,24-,25+,26-,27+,28-/m1/s1	[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H](CO)O[C@H]1OCCc1ccc(O)cc1	2-(4-hydroxyphenyl)ethyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside		chebi:65331	chebi:22798		pmid	21261296;	;formula	C28H34O14
chebi:23984				ethoxybenzoic acid		ethoxybenzoic acids		chebi:22723		formula	
chebi:106774				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C29H41N3O5	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC	AOLQWFIMADKXQA-JLFWUPFSSA-N	InChI=1S/C29H41N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,33H,8-10,15,17-19H2,1-4H3,(H,31,34)/t20-,21+,22-,27+/m0/s1	511.654		chebi:24995		lincs	LSM-18129;	;formula	C29H41N3O5
chebi:100738				1-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]-3-[4-(trifluoromethyl)phenyl]urea		COCC1=CN(N=N1)CC[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	457.448	C20H26F3N5O4	InChI=1S/C20H26F3N5O4/c1-31-12-15-10-28(27-26-15)9-8-16-6-7-17(18(11-29)32-16)25-19(30)24-14-4-2-13(3-5-14)20(21,22)23/h2-5,10,16-18,29H,6-9,11-12H2,1H3,(H2,24,25,30)/t16-,17+,18+/m1/s1	ZOURSNKVQGBTHH-SQNIBIBYSA-N				lincs	LSM-12112;	;formula	C20H26F3N5O4
chebi:112612				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,1-dimethyl-6-indolecarboxamide		KMYKLRXROVKHNJ-KHCICDEESA-N	C26H36N6O4	InChI=1S/C26H36N6O4/c1-18-14-31(19(2)16-33)25(34)6-5-10-32-22(13-27-28-32)17-36-24(18)15-30(4)26(35)21-8-7-20-9-11-29(3)23(20)12-21/h7-9,11-13,18-19,24,33H,5-6,10,14-17H2,1-4H3/t18-,19-,24-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)[C@H](C)CO	496.603		chebi:24995		lincs	LSM-24022;	;formula	C26H36N6O4
chebi:95739				N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO	538.683	MFJAJISBYJYJML-KNKQGSTJSA-N	C24H34N4O6S2	InChI=1S/C24H34N4O6S2/c1-17(2)7-8-20-9-10-23-21(11-20)34-22(18(3)12-28(19(4)15-29)35(23,30)31)13-27(6)36(32,33)24-14-26(5)16-25-24/h9-11,14,16-19,22,29H,12-13,15H2,1-6H3/t18-,19-,22+/m1/s1		chebi:35618		lincs	LSM-7118;	;formula	C24H34N4O6S2
chebi:94945				1-cyclohexyl-3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		InChI=1S/C30H42N4O7S/c1-20-17-34(21(2)19-35)29(36)25-11-8-12-26(32-30(37)31-22-9-6-5-7-10-22)28(25)41-27(20)18-33(3)42(38,39)24-15-13-23(40-4)14-16-24/h8,11-16,20-22,27,35H,5-7,9-10,17-19H2,1-4H3,(H2,31,32,37)/t20-,21+,27-/m0/s1	ZVGZXOHQIINXMB-ISCCLHIJSA-N	602.744	C30H42N4O7S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO		chebi:35358		lincs	LSM-6164;	;formula	C30H42N4O7S
chebi:35395				xylarate(1-)				chebi:35695	chebi:48920		formula	
chebi:129400				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		UHIMEEWAODCTDO-OFVMHMRISA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54	C39H47N5O6	681.822	InChI=1S/C39H47N5O6/c1-26-23-44(27(2)25-45)38(47)33-22-31(41-37(46)30-17-19-40-20-18-30)15-16-35(33)50-28(3)10-7-8-21-49-36(26)24-43(4)39(48)42-34-14-9-12-29-11-5-6-13-32(29)34/h5-6,9,11-20,22,26-28,36,45H,7-8,10,21,23-25H2,1-4H3,(H,41,46)(H,42,48)/t26-,27+,28+,36-/m0/s1		chebi:24995		lincs	LSM-40951;	;formula	C39H47N5O6
chebi:120572				2-[2-fluoro-5-(4-methyl-1-piperazinyl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline		HIRFJJHUBGHUDC-UHFFFAOYSA-N	InChI=1S/C20H23FN4O2/c1-22-8-10-23(11-9-22)19-13-18(17(21)12-20(19)25(26)27)24-7-6-15-4-2-3-5-16(15)14-24/h2-5,12-13H,6-11,14H2,1H3	370.421	C20H23FN4O2	CN1CCN(CC1)C2=CC(=C(C=C2[N+](=O)[O-])F)N3CCC4=CC=CC=C4C3				lincs	LSM-32015;	;formula	C20H23FN4O2
chebi:86528				N-(tricosanoyl)-[(4E,6E)-tetradecasphingadienine]-1-phosphoethanolamine		InChI=1S/C39H77N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-33-39(43)41-37(36-47-48(44,45)46-35-34-40)38(42)32-30-28-26-24-12-10-8-6-4-2/h26,28,30,32,37-38,42H,3-25,27,29,31,33-36,40H2,1-2H3,(H,41,43)(H,44,45)/b28-26+,32-30+/t37-,38+/m0/s1	PE-Cer(d14:2(4E,6E)/23:0)	701.01220	GHOYZKFJGQWFEZ-IGUKYYCESA-N	2-aminoethyl (2S,3R,4E,6E)-3-hydroxy-2-(tricosanoylamino)tetradeca-4,6-dien-1-yl hydrogen phosphate	CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\\C=C\\C=C\\CCCCCCC	C39H77N2O6P		chebi:86527		formula	C39H77N2O6P;	;lipid_maps_instance	LMSP03020041
chebi:72858				1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-)		1-palmitoyl-2-myristoyl-sn-glycero-3-phosphate(2-)	PA(16:0/14:0)	GLOXZZHEZYKXNV-WJOKGBTCSA-L	(2R)-3-(hexadecanoyloxy)-2-(tetradecanoyloxy)propyl phosphate	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC	1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate	C33H63O8P	2-myristoyl-1-palmitoyl-sn-glycero-3-phosphate(2-)	618.82230	InChI=1S/C33H65O8P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-20-17-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H2,36,37,38)/p-2/t31-/m1/s1		chebi:64863		formula	C33H63O8P
chebi:127990				(6R,7S,8R)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5	446.496	UAWVXLNJAFZMLT-WATLYSKOSA-N	C26H26N2O5	InChI=1S/C26H26N2O5/c1-16(2)3-4-17-5-7-18(8-6-17)25-20-12-27(13-24(30)28(20)21(25)14-29)26(31)19-9-10-22-23(11-19)33-15-32-22/h5-11,16,20-21,25,29H,12-15H2,1-2H3/t20-,21-,25-/m0/s1				lincs	LSM-39546;	;formula	C26H26N2O5
chebi:116412				N-(3-bicyclo[2.2.1]heptanyl)-4-chlorobenzenesulfonamide		C13H16ClNO2S	285.791	YBPCQWFNLIMSAP-UHFFFAOYSA-N	C1CC2CC1CC2NS(=O)(=O)C3=CC=C(C=C3)Cl	InChI=1S/C13H16ClNO2S/c14-11-3-5-12(6-4-11)18(16,17)15-13-8-9-1-2-10(13)7-9/h3-6,9-10,13,15H,1-2,7-8H2				lincs	LSM-27866;	;formula	C13H16ClNO2S
chebi:114707				6-amino-2-ethyl-8-[2-(trifluoromethyl)phenyl]-1,6,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile		RVFTYZUZLXPIGM-UHFFFAOYSA-N	397.397	C21H18F3N5	InChI=1S/C21H18F3N5/c1-2-29-8-7-13-15(9-25)19(28)20(11-26,12-27)18(16(13)10-29)14-5-3-4-6-17(14)21(22,23)24/h3-8,16,18-19H,2,10,28H2,1H3	CCN1CC2C(C(C(C(=C2C=C1)C#N)N)(C#N)C#N)C3=CC=CC=C3C(F)(F)F				lincs	LSM-26169;	;formula	C21H18F3N5
chebi:89753				Trihydroxycoprostanoic acid		(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestane-5-carboxylate	(3a,5b,7a,12a)-3,7,12-trihydroxy-Cholestane-5-carboxylate	JIFNDZCDNLFAKC-YAODFNMUSA-N	C28H48O5	(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestane-5-carboxylic acid	3,7,12-Trihydroxycoprostanate	C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H](C2)O)([C@]4([C@]([C@H](C3)O)([C@H](CC4)[C@@H](CCCC(C)C)C)C)[H])[H])[H])C)C(O)=O)O	(1S,2R,5R,7R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-7-carboxylic acid	464.679	InChI=1S/C28H48O5/c1-16(2)7-6-8-17(3)19-9-10-20-24-21(13-23(31)27(19,20)5)26(4)12-11-18(29)14-28(26,25(32)33)15-22(24)30/h16-24,29-31H,6-15H2,1-5H3,(H,32,33)/t17-,18-,19-,20+,21+,22-,23+,24+,26-,27-,28+/m1/s1	Tryhydroxycoprostanate	5-Thca	3alpha,7alpha,12alpha-Trihydroxycoprostanic acid	Tryhydroxycoprostanic acid	3alpha,7alpha,12alpha-Trihydroxycoprostanate	Trihydroxycoprostanoate	3,7,12-Trihydroxycoprostanic acid	(3a,5b,7a,12a)-3,7,12-trihydroxy-Cholestane-5-carboxylic acid				cas	863-39-8;	;hmdb	HMDB02163;	;pmid	2576087	7347441	2921319	3568406;	;formula	C28H48O5
chebi:68740				prochaetoglobosin II		C32H36N2O3	496.63980	ZWMGAOFPDWVLLV-WVXRVHBYSA-N	InChI=1S/C32H36N2O3/c1-19-8-7-9-24-16-21(3)22(4)30-28(17-23-18-33-27-11-6-5-10-26(23)27)34-31(37)32(24,30)29(36)13-12-25(35)15-20(2)14-19/h5-7,9-14,16,18-19,22,24,28,30,33H,8,15,17H2,1-4H3,(H,34,37)/b9-7+,13-12-,20-14+/t19-,22+,24-,28-,30-,32+/m0/s1	(3S,3aR,4S,6aS,7E,10S,11E,15Z,17aS)-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-2,3,3a,4,6a,9,10,13-octahydro-1H-cyclotrideca[d]isoindole-1,14,17-trione	C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1C)\\C=C\\C[C@H](C)\\C=C(C)\\CC(=O)\\C=C/C2=O				chemspider	9927035;	;pmid	15497948;	;formula	C32H36N2O3;	;reaxys	4831904
chebi:68459				2,2-dimethylglutaric acid		C7H12O4	160.16780	InChI=1S/C7H12O4/c1-7(2,6(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)	CC(C)(CCC(O)=O)C(O)=O	2,2-dimethylpentanedioic acid	BTUDGPVTCYNYLK-UHFFFAOYSA-N		chebi:28383		cas	681-57-2;	;reaxys	1768501;	;formula	C7H12O4;	;pmid	22770225
chebi:128339				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4	InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27-,33+/m1/s1	C35H46N4O5	602.765	OANCONKVZGQSHB-CYNXIGLJSA-N		chebi:24995		lincs	LSM-39894;	;formula	C35H46N4O5
chebi:72004				hexadec-9-enoic acid		C16H30O2	254.40820	[H]C(CCCCCC)=C([H])CCCCCCCC(O)=O	9-hexadecenoic acid	hexadec-9-enoic acid	SECPZKHBENQXJG-UHFFFAOYSA-N	InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)	16:1 omega-7		chebi:24548		reaxys	1781015;	;formula	C16H30O2
chebi:81800				fenoxanil		C15H18Cl2N2O2	329.22200	N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide				pesticides	fenoxanil;	;kegg	C18519;	;formula	C15H18Cl2N2O2;	;cas	115852-48-7;	;patent	CN101642104;	;reaxys	13744455
chebi:127450				(1R)-N1'-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N2-propylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1',2-dicarboxamide		C29H36FN5O4	SVIBUUHZBFMTOL-DEOSSOPVSA-N	InChI=1S/C29H36FN5O4/c1-4-12-31-27(37)35-18-29(10-13-34(14-11-29)28(38)32-20-7-5-6-19(30)15-20)25-22-9-8-21(39-3)16-23(22)33(2)26(25)24(35)17-36/h5-9,15-16,24,36H,4,10-14,17-18H2,1-3H3,(H,31,37)(H,32,38)/t24-/m0/s1	537.627	CCCNC(=O)N1CC2(CCN(CC2)C(=O)NC3=CC(=CC=C3)F)C4=C([C@@H]1CO)N(C5=C4C=CC(=C5)OC)C				lincs	LSM-39008;	;formula	C29H36FN5O4
chebi:69869				ajugaciliatin H		(12R)-6alpha,19-diacetoxy-1beta,12:4alpha,18-diepoxy-neo-clerod-13-en-15,16-olide	C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]3[C@@H](CC[C@]22CO2)O[C@H](C[C@@]13C)C1=CC(=O)OC1	XWFHCQHFLICJMD-ILXDFJSXSA-N	C24H32O8	InChI=1S/C24H32O8/c1-13-7-19(31-15(3)26)24(12-29-14(2)25)21-17(5-6-23(24)11-30-23)32-18(9-22(13,21)4)16-8-20(27)28-10-16/h8,13,17-19,21H,5-7,9-12H2,1-4H3/t13-,17-,18-,19+,21-,22+,23+,24-/m1/s1	448.50610	[(2R,3aS,4R,6S,6aR,7R,9aR,9bR)-6-(acetyloxy)-3a,4-dimethyl-2-(5-oxo-2,5-dihydrofuran-3-yl)decahydro-6aH-spiro[naphtho[1,8-bc]pyran-7,2'-oxiran]-6a-yl]methyl acetate		chebi:47622	chebi:133131	chebi:50523	chebi:49193		pmid	21682262;	;formula	C24H32O8;	;reaxys	21728537
chebi:122172				N-(4-methoxyphenyl)-3-methyl-2-quinoxalinamine		InChI=1S/C16H15N3O/c1-11-16(18-12-7-9-13(20-2)10-8-12)19-15-6-4-3-5-14(15)17-11/h3-10H,1-2H3,(H,18,19)	ZRFALEFOAQGSHL-UHFFFAOYSA-N	C16H15N3O	265.310	CC1=NC2=CC=CC=C2N=C1NC3=CC=C(C=C3)OC				lincs	LSM-33615;	;formula	C16H15N3O
chebi:118738				N-(cyclopropylmethyl)-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(1-methyl-4-imidazolyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		JWTJGHMNSRUWKB-MELADBBJSA-N	CN1C=C(N=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3CC3	InChI=1S/C16H24N4O5S/c1-20-8-16(18-10-20)26(23,24)19-13-5-4-12(25-14(13)9-21)6-15(22)17-7-11-2-3-11/h4-5,8,10-14,19,21H,2-3,6-7,9H2,1H3,(H,17,22)/t12-,13-,14+/m0/s1	384.452	C16H24N4O5S				lincs	LSM-30187;	;formula	C16H24N4O5S
chebi:128409				2-[(2S,4aR,12aS)-8-[[(3,4-difluoroanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide		CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC(=C(C=C4)F)F)CC(=O)NCC5=CC=CC=C5OC	C31H32F2N4O6	InChI=1S/C31H32F2N4O6/c1-37-25-11-9-21(15-29(38)34-16-18-5-3-4-6-26(18)41-2)43-28(25)17-42-27-12-8-19(13-22(27)30(37)39)35-31(40)36-20-7-10-23(32)24(33)14-20/h3-8,10,12-14,21,25,28H,9,11,15-17H2,1-2H3,(H,34,38)(H2,35,36,40)/t21-,25+,28+/m0/s1	594.607	GFNSWXFTZDIFMO-GOEWEAILSA-N				lincs	LSM-39964;	;formula	C31H32F2N4O6
chebi:51897				carbenicillin(2-)		FPPNZSSZRUTDAP-UWFZAAFLSA-L	6beta-(2-carboxylato-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylate	(2S,5R,6R)-6-{[carboxylato(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	C17H16N2O6S	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C([O-])=O)c1ccccc1)C([O-])=O	InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/p-2/t9?,10-,11+,14-/m1/s1	376.38482		chebi:51356		beilstein	5394984;	;formula	C17H16N2O6S
chebi:35900				but-3-enoate		InChI=1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)/p-1	2-propenylcarboxylate	3-butenoate	85.08130	beta-butenoate	but-3-enoate	PVEOYINWKBTPIZ-UHFFFAOYSA-M	[O-]C(=O)CC=C	C4H5O2		chebi:36029		beilstein	4126564;	;gmelin	324288;	;formula	C4H5O2
chebi:121410				3-[1-(4-bromophenyl)ethylideneamino]-2-sulfanylidene-4-thiazolidinone		C11H9BrN2OS2	AEQPPMPJHWBKQA-UHFFFAOYSA-N	InChI=1S/C11H9BrN2OS2/c1-7(8-2-4-9(12)5-3-8)13-14-10(15)6-17-11(14)16/h2-5H,6H2,1H3	329.238	CC(=NN1C(=O)CSC1=S)C2=CC=C(C=C2)Br				lincs	LSM-32853;	;formula	C11H9BrN2OS2
chebi:105374				2-(4-benzofuro[3,2-d]pyrimidinylthio)-N-(2-ethoxyphenyl)acetamide		C20H17N3O3S	379.434	InChI=1S/C20H17N3O3S/c1-2-25-16-10-6-4-8-14(16)23-17(24)11-27-20-19-18(21-12-22-20)13-7-3-5-9-15(13)26-19/h3-10,12H,2,11H2,1H3,(H,23,24)	YDIYGUJBMHNODQ-UHFFFAOYSA-N	CCOC1=CC=CC=C1NC(=O)CSC2=NC=NC3=C2OC4=CC=CC=C43				lincs	LSM-16737;	;formula	C20H17N3O3S
chebi:126079				(3R)-2-tert-butylsulfinyl-4-[3-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid		InChI=1S/C30H32N2O6S/c1-30(2,3)39(36)32-18-22-17-23(29(34)35)31-28(27(22)24(32)13-14-33)21-8-6-7-19(15-21)9-10-20-11-12-25(37-4)26(16-20)38-5/h6-8,11-12,15-17,24,33H,13-14,18H2,1-5H3,(H,34,35)/t24-,39?/m1/s1	548.652	C30H32N2O6S	UBSHRPQUMNLDIH-OQMUSNMJSA-N	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C#CC4=CC(=C(C=C4)OC)OC)C(=O)O				lincs	LSM-37646;	;formula	C30H32N2O6S
chebi:63229				alpha-D-GalNpAc-(1->3)-beta-D-GalpNAc-OMe		methyl 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranoside	InChI=1S/C17H30N2O11/c1-6(22)18-10-14(26)12(24)8(4-20)29-17(10)30-15-11(19-7(2)23)16(27-3)28-9(5-21)13(15)25/h8-17,20-21,24-26H,4-5H2,1-3H3,(H,18,22)(H,19,23)/t8-,9-,10-,11-,12+,13+,14-,15-,16-,17-/m1/s1	methyl N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosaminide	GalNAcalpha1->3GalNAcbeta1->OMe	C17H30N2O11	alphaGalNAc(1->3)betaGalNAcOMe	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O	438.42690	BCJXKIBXIHQTEP-BNTHRHBTSA-N	methyl 2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-2-deoxy-beta-D-galactopyranoside	alpha-D-GalNAc-(1->3)-beta-D-GalNAc-OMe				reaxys	6830300;	;formula	C17H30N2O11;	;pmid	15864747
chebi:77126				1,2-diarachidonoyl-sn-glycero-3-phosphate(2-)		1,2-di-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphate	PA 20:4(omega-6)/20:4(omega-6)(2-)	InChI=1S/C43H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,41H,3-10,15-16,21-22,27-28,33-40H2,1-2H3,(H2,46,47,48)/p-2/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-/m1/s1	(2R)-2,3-bis[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphate	C43H67O8P	1,2-di(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphate(2-)	GDYHKPCXCBYUMI-UUSMYCRBSA-L	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	742.96210		chebi:74922		formula	C43H67O8P
chebi:126833				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		644.803	HLJJEFQTBOXRLT-CUBHQPEVSA-N	C40H44N4O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)CC5=CC=C(C=C5)C6=CC=CC=C6)[C@@H](C)CO	InChI=1S/C40H44N4O4/c1-27-22-44(28(2)26-45)40(47)35-21-33(41-39(46)20-32-24-43(4)36-13-9-8-12-34(32)36)18-19-37(35)48-38(27)25-42(3)23-29-14-16-31(17-15-29)30-10-6-5-7-11-30/h5-19,21,24,27-28,38,45H,20,22-23,25-26H2,1-4H3,(H,41,46)/t27-,28-,38-/m0/s1				lincs	LSM-38396;	;formula	C40H44N4O4
chebi:106858				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		561.735	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CNC	SKZBTEBCBLPBIZ-IZXSZHORSA-N	C29H43N3O6S	InChI=1S/C29H43N3O6S/c1-20-9-12-25(13-10-20)39(35,36)31-24-11-14-27-26(16-24)29(34)32(22(3)19-33)18-21(2)28(17-30-5)37-15-7-6-8-23(4)38-27/h9-14,16,21-23,28,30-31,33H,6-8,15,17-19H2,1-5H3/t21-,22-,23-,28+/m1/s1		chebi:24995		lincs	LSM-18213;	;formula	C29H43N3O6S
chebi:79124				icos#18		11-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}undecanoic acid	C[C@@H]1O[C@@H](OCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12	XUHBKQAFWINXBW-BXAZGIKQSA-N	475.57450	C26H37NO7	InChI=1S/C26H37NO7/c1-18-23(34-25(31)20-17-27-21-13-10-9-12-19(20)21)16-22(28)26(33-18)32-15-11-7-5-3-2-4-6-8-14-24(29)30/h9-10,12-13,17-18,22-23,26-28H,2-8,11,14-16H2,1H3,(H,29,30)/t18-,22+,23+,26+/m0/s1	11-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-undecanoic acid		chebi:79024	chebi:25384		cas	1355683-18-9;	;smid	icos%2318;	;pmid	22239548;	;formula	C26H37NO7;	;reaxys	22233493
chebi:29991		chebi:21244	chebi:13085		L-aspartate(1-)		132.09478	L-aspartate	C4H6NO4	hydrogen L-aspartate	CKLJMWTZIZZHCS-REOHCLBHSA-M	L-aspartic acid monoanion	L-aspartate(1-)	(2S)-2-ammoniobutanedioate	(2S)-2-ammoniosuccinate	[NH3+][C@@H](CC([O-])=O)C([O-])=O	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1		chebi:62031	chebi:35391		gmelin	327374;	;reaxys	15801578;	;formula	C4H6NO4
chebi:121612				[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-[(2S,3S,4R)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone		InChI=1S/C31H36N2O6S/c1-2-36-31-23(7-5-15-34)24(25-19-40-29-8-4-3-6-22(25)29)17-28(39-31)30(35)33-13-11-32(12-14-33)18-21-9-10-26-27(16-21)38-20-37-26/h3-4,6,8-10,16-17,19,23-24,31,34H,2,5,7,11-15,18,20H2,1H3/t23-,24+,31-/m0/s1	564.695	HMWUPEBWYBVNQB-JLELKNTQSA-N	CCO[C@@H]1[C@H]([C@@H](C=C(O1)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C5=CSC6=CC=CC=C65)CCCO	C31H36N2O6S				lincs	LSM-33055;	;formula	C31H36N2O6S
chebi:43450				ethyl 4-\{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy\}benzoate		InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3	C21H27N3O3	369.45750	ethyl 4-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}benzoate	(METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETATE	[H]c1c([H])c(c([H])c([H])c1OC([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])N(c2nnc(c([H])c2[H])C([H])([H])[H])C([H])([H])C1([H])[H])C(=O)OC([H])([H])C([H])([H])[H]	KCHIOGFOPPOUJC-UHFFFAOYSA-N		chebi:36054		pdbechem	J77;	;formula	C21H27N3O3
chebi:114708				(2S)-4-methyl-2-[[[5-(methylcarbamoyl)-1H-imidazol-4-yl]-oxomethyl]amino]pentanoic acid tert-butyl ester		CC(C)C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)NC	InChI=1S/C16H26N4O4/c1-9(2)7-10(15(23)24-16(3,4)5)20-14(22)12-11(13(21)17-6)18-8-19-12/h8-10H,7H2,1-6H3,(H,17,21)(H,18,19)(H,20,22)/t10-/m0/s1	C16H26N4O4	338.403	OARSCXSYJUMDMB-JTQLQIEISA-N				lincs	LSM-26170;	;formula	C16H26N4O4
chebi:116071				1-(3,4-dichlorophenyl)-3-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H30Cl2N4O4	509.426	XHOPKPACQVDKTO-DFFLPILJSA-N	InChI=1S/C24H30Cl2N4O4/c1-14-11-27-15(2)13-34-21-10-17(5-7-18(21)23(31)30(3)12-22(14)33-4)29-24(32)28-16-6-8-19(25)20(26)9-16/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15-,22-/m0/s1	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-27527;	;formula	C24H30Cl2N4O4
chebi:124796				1-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-cyclohexylurea		InChI=1S/C31H42N4O6/c1-20-15-35(21(2)18-36)30(37)25-14-24(33-31(38)32-23-7-5-4-6-8-23)10-12-26(25)41-29(20)17-34(3)16-22-9-11-27-28(13-22)40-19-39-27/h9-14,20-21,23,29,36H,4-8,15-19H2,1-3H3,(H2,32,33,38)/t20-,21+,29-/m1/s1	WHPNVWBFVYVCKA-HNMNOHOESA-N	C31H42N4O6	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	566.690				lincs	LSM-36238;	;formula	C31H42N4O6
chebi:68916				cucurbitacin E 2-O-beta-D-glucopyranoside		InChI=1S/C38H54O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-14,20-21,23-24,27-30,32,39,41,44-46,48H,11,15-17H2,1-9H3/b13-12+/t20-,21-,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1	718.82760	C38H54O13	CC(=O)OC(C)(C)\\C=C\\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	QKEJRKXVLGOJMB-YYBMGDPWSA-N	(4R,9beta,16alpha,23E)-2-(beta-D-glucopyranosyloxy)-16,20-dihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl acetate		chebi:47622	chebi:22798		pmid	22044245;	;formula	C38H54O13;	;reaxys	6628057
chebi:130419				[(1S)-2-(cyclopropylmethyl)-7-methoxy-9-methyl-1'-[(1-methyl-4-imidazolyl)sulfonyl]-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		C24H31N5O4S	CN1C=C(N=C1)S(=O)(=O)N2CC3(C2)CN([C@@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO)CC6CC6	485.601	LLXXDGJIXJGBNX-HXUWFJFHSA-N	InChI=1S/C24H31N5O4S/c1-26-10-21(25-15-26)34(31,32)29-13-24(14-29)12-28(9-16-4-5-16)20(11-30)23-22(24)18-7-6-17(33-3)8-19(18)27(23)2/h6-8,10,15-16,20,30H,4-5,9,11-14H2,1-3H3/t20-/m1/s1				lincs	LSM-41968;	;formula	C24H31N5O4S
chebi:117679				N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		LQSMEYMBJWSEPC-AMZZYFJHSA-N	C30H43N3O5	525.681	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C	InChI=1S/C30H43N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h6-8,12-15,17,21-23,28,34H,9-11,16,18-20H2,1-5H3,(H,31,35)/t21-,22-,23-,28-/m0/s1		chebi:24995		lincs	LSM-29128;	;formula	C30H43N3O5
chebi:74849				1-oleoyl-2-linoleoyl-sn-glycero-3-phosphate		(2R)-1-[(9Z)-octadec-9-enoyloxy]-3-(phosphonooxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate	PA(18:1(9Z)/18:2(9Z,12Z))	C39H71O8P	1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-glycero-3-phosphate	MVSJLGUSXDKOAR-PKJIHPHSSA-N	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	InChI=1S/C39H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,37H,3-11,13,15-16,21-36H2,1-2H3,(H2,42,43,44)/b14-12-,19-17-,20-18-/t37-/m1/s1	698.95000	1-(9Z)-octadecenoyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphate		chebi:29089		formula	C39H71O8P;	;lipid_maps_instance	LMGP10010961
chebi:127833				(6S,7S,8R)-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		JIIQCTZKSPLLJR-CUYJMHBOSA-N	447.527	InChI=1S/C26H29N3O4/c1-17(2)27-26(32)28-14-22-25(23(16-30)29(22)24(31)15-28)20-10-6-18(7-11-20)4-5-19-8-12-21(33-3)13-9-19/h6-13,17,22-23,25,30H,14-16H2,1-3H3,(H,27,32)/t22-,23+,25+/m1/s1	C26H29N3O4	CC(C)NC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC				lincs	LSM-39389;	;formula	C26H29N3O4
chebi:75888				quercetin 7-O-alpha-D-rhamnopyranoside		448.37690	C21H20O11	QPHXPNUXTNHJOF-GWCYCZLUSA-N	C[C@H]1O[C@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m1/s1	2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl 6-deoxy-alpha-D-mannopyranoside		chebi:28802	chebi:75889		reaxys	12927779;	;formula	C21H20O11
chebi:68154				(-)-(7'S,7''S,8R,8'S,8''R)-4,4''-dihydroxy-3',3'',5-trimethoxy-4',8''-oxy-2,7'-cyclo-8,8'-sesquineolignan-7''-ol		(6R,7S,8S)-8-(4-{[(1S,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol	InChI=1S/C30H36O7/c1-16-11-21-14-27(35-5)24(32)15-22(21)29(17(16)2)19-8-10-25(28(12-19)36-6)37-18(3)30(33)20-7-9-23(31)26(13-20)34-4/h7-10,12-18,29-33H,11H2,1-6H3/t16-,17+,18-,29+,30-/m1/s1	COc1cc2C[C@@H](C)[C@H](C)[C@@H](c3ccc(O[C@H](C)[C@@H](O)c4ccc(O)c(OC)c4)c(OC)c3)c2cc1O	RTEFJNPAHOVWCX-ZPPPOKMDSA-N	C30H36O7	508.60260		chebi:25235		pmid	21627109;	;formula	C30H36O7;	;reaxys	21646983
chebi:108081				6-hydroxy-7-phenyl-4-[(4-phenyl-1-piperazinyl)methyl]-1-benzopyran-2-one		InChI=1S/C26H24N2O3/c29-24-16-23-20(18-27-11-13-28(14-12-27)21-9-5-2-6-10-21)15-26(30)31-25(23)17-22(24)19-7-3-1-4-8-19/h1-10,15-17,29H,11-14,18H2	C1CN(CCN1CC2=CC(=O)OC3=CC(=C(C=C23)O)C4=CC=CC=C4)C5=CC=CC=C5	C26H24N2O3	412.481	LBLUAJDAIHVMDN-UHFFFAOYSA-N				lincs	LSM-19458;	;formula	C26H24N2O3
chebi:4723				Dunnione		242.270	WGENOABUKBFVAA-UHFFFAOYSA-N	InChI=1S/C15H14O3/c1-8-15(2,3)11-13(17)12(16)9-6-4-5-7-10(9)14(11)18-8/h4-8H,1-3H3	CC1OC2=C(C(=O)C(=O)c3ccccc23)C1(C)C	C15H14O3	Dunnione				cas	33404-57-8;	;kegg	C10337;	;knapsack	C00002819;	;formula	C15H14O3
chebi:18230		chebi:3631	chebi:23157	chebi:48807	chebi:13974		chlorophyll a		Chlorophyll a	ATNHDLDRLWWWCB-AENOIHSZSA-M	CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31	(SP-4-2)-((2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl (3S,4S,21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoato(2-)-kappaN(23),kappaN(24),kappaN(25),kappaN(26))-magnesium	[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl (2(2)R,17S,18S)-7-ethyl-2(1),2(2),17,18-tetrahydro-2(2)-(methoxycarbonyl)-3,8,13,17-tetramethyl-2(1)-oxo-12-ethenylcyclopenta[at]porphyrin-18-propanoato(2-)]magnesium	893.48900	CHLOROPHYLL A	InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1	C55H72MgN4O5	Chlorophyll		chebi:25248		cas	479-61-8;	;pdbechem	CLA	CL1;	;kegg	C05306;	;gmelin	475109;	;formula	C55H72MgN4O5;	;beilstein	4651978	1208847;	;drugbank	DB02133;	;knapsack	C00001528;	;come	MOL000003
chebi:109492				N-[1,4-dimethyl-2,3-dioxo-7-(1-piperidinyl)-6-quinoxalinyl]-4-ethylbenzenesulfonamide		InChI=1S/C23H28N4O4S/c1-4-16-8-10-17(11-9-16)32(30,31)24-18-14-20-21(26(3)23(29)22(28)25(20)2)15-19(18)27-12-6-5-7-13-27/h8-11,14-15,24H,4-7,12-13H2,1-3H3	456.560	CCC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=C3C(=C2)N(C(=O)C(=O)N3C)C)N4CCCCC4	C23H28N4O4S	GBRAGAORDLUKBI-UHFFFAOYSA-N				lincs	LSM-20890;	;formula	C23H28N4O4S
chebi:125608				LSM-37155		BLHSKYSSIQJRPI-MOPGFXCFSA-N	C19H23NSi	InChI=1S/C19H23NSi/c1-19-16-8-6-5-7-13(16)11-18(20-19)15-10-9-14(12-17(15)19)21(2,3)4/h5-10,12,18,20H,11H2,1-4H3/t18-,19+/m1/s1	C[C@@]12C3=CC=CC=C3C[C@@H](N1)C4=C2C=C(C=C4)[Si](C)(C)C	293.479				lincs	LSM-37155;	;formula	C19H23NSi
chebi:114115				N-[[(4S,5S)-8-(3-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-pyridinecarboxamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C(=O)C4=CC=NC=C4)[C@H](C)CO	C28H30N4O5S	VWUCQBGGJOIZNN-OUDXUNEISA-N	InChI=1S/C28H30N4O5S/c1-19-16-32(20(2)18-33)38(35,36)27-8-7-24(23-6-4-5-21(13-23)15-29)14-25(27)37-26(19)17-31(3)28(34)22-9-11-30-12-10-22/h4-14,19-20,26,33H,16-18H2,1-3H3/t19-,20+,26+/m0/s1	534.629		chebi:25529		lincs	LSM-25547;	;formula	C28H30N4O5S
chebi:116257				3-bromo-N-[(2-hydroxyethylamino)-sulfanylidenemethyl]-4-methoxybenzamide		COC1=C(C=C(C=C1)C(=O)NC(=S)NCCO)Br	MOZZCSKTILCGTM-UHFFFAOYSA-N	InChI=1S/C11H13BrN2O3S/c1-17-9-3-2-7(6-8(9)12)10(16)14-11(18)13-4-5-15/h2-3,6,15H,4-5H2,1H3,(H2,13,14,16,18)	C11H13BrN2O3S	333.203				lincs	LSM-27712;	;formula	C11H13BrN2O3S
chebi:542606		chebi:546637		minquartynoic acid		InChI=1S/C18H20O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h17,19H,4,6,8,10,12,14,16H2,1H3,(H,20,21)/t17-/m0/s1	C[C@H](O)C#CC#CC#CC#CCCCCCCCC(O)=O	(-)-minquartynoic acid	(S)-17-hydroxy-9,11,13,15-octadecatetraynoic acid	(S)-minquartynoic acid	MTWGWIOCIREVRF-KRWDZBQOSA-N	C18H20O3	(17S)-17-hydroxyoctadeca-9,11,13,15-tetraynoic acid	minquartic acid	284.34960		chebi:59834	chebi:24654	chebi:59202	chebi:26208	chebi:25380	chebi:15904		cas	123154-43-8;	;pmid	12123365	11000043	11547419;	;formula	C18H20O3;	;reaxys	8721623
chebi:53508				thyroxine sulfate		C15H11I4NO7S	NC(Cc1cc(I)c(Oc2cc(I)c(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O	QYXIJUZWSSQICT-UHFFFAOYSA-N	T4 Sulfate	856.93300	InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)	thyroxine 4-sulfate	Thyroxine-4-sulfate	T4S		chebi:24864		cas	77074-49-8;	;formula	C15H11I4NO7S
chebi:117817				N-[[(3R,9R,10S)-16-[[4-(dimethylamino)-1-oxobutyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		C35H52N4O6	InChI=1S/C35H52N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-33(41)16-12-19-37(4)5)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)34(42)28-14-8-7-9-15-28/h7-9,14-15,17-18,21,25-27,32,40H,10-13,16,19-20,22-24H2,1-6H3,(H,36,41)/t25-,26+,27+,32-/m0/s1	SDZYTDXKXKHZJE-XDZDDBEASA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	624.812		chebi:24995		lincs	LSM-29266;	;formula	C35H52N4O6
chebi:29615				L-Pimaric acid		302.452	L-Pimaric acid	Levopimaric acid	C20H30O2	CC(C)C1=CC[C@H]2C(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(O)=O)=C1	RWWVEQKPFPXLGL-ONCXSQPRSA-N	InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1				cas	79-54-9;	;kegg	C11888;	;formula	C20H30O2
chebi:105240				2,3-diphenylpyrazine		InChI=1S/C16H12N2/c1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14/h1-12H	C1=CC=C(C=C1)C2=NC=CN=C2C3=CC=CC=C3	232.280	C16H12N2	PTZIVVDMBCVSMR-UHFFFAOYSA-N				lincs	LSM-16603;	;formula	C16H12N2
chebi:63617		chebi:8020		pergolide		InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1	C19H26N2S	[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CSC)CN2CCC	(8beta)-8-[(methylsulfanyl)methyl]-6-propylergoline	pergolide	pergolida	YEHCICAEULNIGD-MZMPZRCHSA-N	pergolidum	314.48800		chebi:86315		wikipedia	Pergolide;	;lincs	LSM-3352;	;kegg	C07425	D08339;	;hmdb	HMDB15317;	;formula	C19H26N2S;	;drugbank	DB01186;	;cas	66104-22-1;	;patent	US4166182;	;pmid	15180134	2012117	18071034	16845152	11852289;	;reaxys	5091461
chebi:85924				(1S,2S)-1,2-dihydroxypropylphosphonic acid		MXMXXUIOCREOTJ-HRFVKAFMSA-N	C3H9O5P	InChI=1S/C3H9O5P/c1-2(4)3(5)9(6,7)8/h2-5H,1H3,(H2,6,7,8)/t2-,3-/m0/s1	[(1S,2S)-1,2-dihydroxypropyl]phosphonic acid	C[C@H](O)[C@@H](O)P(O)(O)=O	156.07430		chebi:35681		reaxys	7578761;	;formula	C3H9O5P;	;pmid	14677948
chebi:128188				2-(dimethylamino)-1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(2-thiazolylmethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		InChI=1S/C26H35N5O3S/c1-28(2)15-23(33)30-10-7-26(8-11-30)17-31(14-22-27-9-12-35-22)21(16-32)25-24(26)19-6-5-18(34-4)13-20(19)29(25)3/h5-6,9,12-13,21,32H,7-8,10-11,14-17H2,1-4H3/t21-/m1/s1	497.655	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)C(=O)CN(C)C)CC5=NC=CS5)CO	YUHBREGIJPWXHQ-OAQYLSRUSA-N	C26H35N5O3S				lincs	LSM-39743;	;formula	C26H35N5O3S
chebi:104427				2-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3	InChI=1S/C26H34N4O6/c1-17-13-30(26(33)21-8-6-7-11-27-21)18(2)15-36-22-12-19(28-24(31)16-34-4)9-10-20(22)25(32)29(3)14-23(17)35-5/h6-12,17-18,23H,13-16H2,1-5H3,(H,28,31)/t17-,18-,23+/m0/s1	C26H34N4O6	498.572	UPGINRWREGYSMW-IUKKYPGJSA-N		chebi:24995		lincs	LSM-15791;	;formula	C26H34N4O6
chebi:91474				5-[[4-(4-hydroxyphenyl)-1-piperazinyl]sulfonyl]-1,3-dihydroindol-2-one		InChI=1S/C18H19N3O4S/c22-15-3-1-14(2-4-15)20-7-9-21(10-8-20)26(24,25)16-5-6-17-13(11-16)12-18(23)19-17/h1-6,11H,7-10,12H2,(H2-,19,22,23,24,25)	373.428	RCGAUPRLRFZAMS-UHFFFAOYSA-N	C1CN(CCN1C2=CC=C(C=C2)O)[S+](=O)(C3=CC4=C(C=C3)NC(=O)C4)[O-]	C18H19N3O4S				lincs	LSM-1234;	;formula	C18H19N3O4S
chebi:82317				1,2-Diethylhydrazine		88.15150	YCBOYOYVDOUXLH-UHFFFAOYSA-N	InChI=1S/C4H12N2/c1-3-5-6-4-2/h5-6H,3-4H2,1-2H3	C4H12N2	CCNNCC				cas	1615-80-1;	;kegg	C19227;	;formula	C4H12N2
chebi:48058				buten-2-one		methyl vinyl ketone	CC(=O)C=C	gamma-oxo-alpha-butylene	acetyl ethylene	methylvinylcetone	methyl ethenyl ketone	Methylvinylketon	FUSUHKVFWTUUBE-UHFFFAOYSA-N	but-3-en-2-one	butenone	C4H6O	3-buten-2-one	vinyl methyl ketone	3-butenone-2	70.08984	methylene acetone	CH2=CHCOCH3	2-butenone	1-buten-3-one	Delta(3)-2-butenone	InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3		chebi:51867	chebi:51689		wikipedia	Methyl_vinyl_ketone;	;beilstein	506021;	;kegg	C20701;	;gmelin	25654;	;formula	C4H6O;	;lipid_maps_instance	LMFA12000018;	;cas	78-94-4;	;reaxys	506021;	;pmid	24569503	24068501
chebi:103533				N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C27H43N5O6S/c1-19-14-32(20(2)17-33)27(34)23-13-22(29-39(35,36)26-16-31(6)18-28-26)10-11-24(23)38-21(3)9-7-8-12-37-25(19)15-30(4)5/h10-11,13,16,18-21,25,29,33H,7-9,12,14-15,17H2,1-6H3/t19-,20-,21-,25+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C	ULMVXXWMSACXHE-YCFYUYSTSA-N	C27H43N5O6S	565.727		chebi:24995		lincs	LSM-14877;	;formula	C27H43N5O6S
chebi:124240				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		595.689	InChI=1S/C34H37N5O5/c1-23-19-39(24(2)22-40)34(42)28-10-7-11-29(37-33(41)30-18-35-16-17-36-30)32(28)44-31(23)21-38(3)20-25-12-14-27(15-13-25)43-26-8-5-4-6-9-26/h4-18,23-24,31,40H,19-22H2,1-3H3,(H,37,41)/t23-,24-,31+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	C34H37N5O5	GERLECOIYRNVRK-GQIGMWPISA-N		chebi:35618		lincs	LSM-35682;	;formula	C34H37N5O5
chebi:118002				4-chloro-N-[(2R,3S,6S)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		InChI=1S/C21H29ClN4O5S/c22-15-3-6-17(7-4-15)32(29,30)24-18-8-5-16(31-19(18)14-27)9-12-26-13-20(23-25-26)21(28)10-1-2-11-21/h3-4,6-7,13,16,18-19,24,27-28H,1-2,5,8-12,14H2/t16-,18-,19-/m0/s1	SNSIFAOUIDJYAO-WDSOQIARSA-N	C1CCC(C1)(C2=CN(N=N2)CC[C@@H]3CC[C@@H]([C@@H](O3)CO)NS(=O)(=O)C4=CC=C(C=C4)Cl)O	484.999	C21H29ClN4O5S				lincs	LSM-29451;	;formula	C21H29ClN4O5S
chebi:61291				(R)-4-phosphopantoic acid		C6H13O7P	CC(C)(COP(O)(O)=O)[C@@H](O)C(O)=O	SVZWVVFMSSSVKX-BYPYZUCNSA-N	InChI=1S/C6H13O7P/c1-6(2,4(7)5(8)9)3-13-14(10,11)12/h4,7H,3H2,1-2H3,(H,8,9)(H2,10,11,12)/t4-/m0/s1	228.13700	(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoic acid		chebi:36952		kegg	C18911;	;pmid	19666462;	;formula	C6H13O7P
chebi:103613				1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	C35H47N5O5	617.780	InChI=1S/C35H47N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,41H,8-10,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26+,27-,33-/m1/s1	LMYACBAJSFEPOG-GLPSKGHJSA-N		chebi:24995		lincs	LSM-14957;	;formula	C35H47N5O5
chebi:73691				Trp-Ala-Gly		CXUFDWZBHKUGKK-CABZTGNLSA-N	C16H20N4O4	C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(O)=O	WAG	332.35440	W-A-G	L-Trp-L-Ala-Gly	InChI=1S/C16H20N4O4/c1-9(15(23)19-8-14(21)22)20-16(24)12(17)6-10-7-18-13-5-3-2-4-11(10)13/h2-5,7,9,12,18H,6,8,17H2,1H3,(H,19,23)(H,20,24)(H,21,22)/t9-,12-/m0/s1	L-tryptophyl-L-alanylglycine		chebi:47923		formula	C16H20N4O4
chebi:67305				6-deacetylnimbin		498.56480	COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@H](O)[C@H]2[C@@](C)(C=CC(=O)[C@]12C)C(=O)OC	nimbic acid dimethyl ester	InChI=1S/C28H34O8/c1-14-16(15-8-10-35-13-15)11-17-21(14)28(4)18(12-20(30)33-5)27(3)19(29)7-9-26(2,25(32)34-6)23(27)22(31)24(28)36-17/h7-10,13,16-18,22-24,31H,11-12H2,1-6H3/t16-,17-,18-,22-,23+,24-,26-,27+,28-/m1/s1	CTBHKOAPXBDFPX-PQYHCQQJSA-N	methyl (2R,3aR,4aS,5R,5aR,6R,9aR,10S,10aR)-2-(furan-3-yl)-5-hydroxy-10-(2-methoxy-2-oxoethyl)-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2H-cyclopenta[b]naphtho[2,3-d]furan-6-carboxylate	C28H34O8		chebi:25248	chebi:36130	chebi:51689		cas	18609-16-0;	;pmid	24226248	21116775	21381696;	;formula	C28H34O8;	;reaxys	70922
chebi:3957				Cularimine		Cularimine	C19H21NO4	COc1cc2C[C@@H]3NCCc4ccc(OC)c(Oc2cc1OC)c34	KTKYPZQQXSZXCE-ZDUSSCGKSA-N	InChI=1S/C19H21NO4/c1-21-14-5-4-11-6-7-20-13-8-12-9-16(22-2)17(23-3)10-15(12)24-19(14)18(11)13/h4-5,9-10,13,20H,6-8H2,1-3H3/t13-/m0/s1	327.375				cas	479-42-5;	;kegg	C09410;	;knapsack	C00001841;	;formula	C19H21NO4
chebi:50129				2-hydroxyisobutyric acid		HIBA	alpha-hydroxyisobutyric acid	BWLBGMIXKSTLSX-UHFFFAOYSA-N	2-Hydroxy-2-methylpropionsaeure	Hydroxydimethylacetic acid	2-Hydroxyisobutyric acid	C4H8O3	2-Methyllactic acid	acide 2-hydroxy-2-methylpropanoique	2-Hydroxy-2-methylpropionic acid	104.10450	2-hydroxy-2-methylpropanoic acid	Acetonic acid	acido 2-hidroxi-2-metilpropionico	alpha-hydroxy-alpha-methylpropionic acid	2-methyl-2-hydroxypropanoic acid	alpha-hydroxyisobutanoic acid	CC(C)(O)C(O)=O	alpha-hydroxy-alpha-methylpropanoic acid	2-Methyl-2-hydroxypropionsaeure	InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)		chebi:49302		beilstein	1744739;	;hmdb	HMDB00729;	;formula	C4H8O3;	;cas	594-61-6;	;patent	WO2009135074;	;pmid	12775515	12563344	20184738	17190852;	;reaxys	1744739
chebi:121752				3-(1,3-benzothiazol-2-yl)propanoic acid (3,5-dimethyl-4-isoxazolyl)methyl ester		FSJOPIGMDBUYEB-UHFFFAOYSA-N	CC1=C(C(=NO1)C)COC(=O)CCC2=NC3=CC=CC=C3S2	C16H16N2O3S	316.377	InChI=1S/C16H16N2O3S/c1-10-12(11(2)21-18-10)9-20-16(19)8-7-15-17-13-5-3-4-6-14(13)22-15/h3-6H,7-9H2,1-2H3				lincs	LSM-33195;	;formula	C16H16N2O3S
chebi:79443				9-Bromo-16alpha-methyl-pregn-4-ene-3,11,20-trione		InChI=1S/C22H29BrO3/c1-12-9-17-16-6-5-14-10-15(25)7-8-21(14,4)22(16,23)18(26)11-20(17,3)19(12)13(2)24/h10,12,16-17,19H,5-9,11H2,1-4H3/t12-,16+,17+,19-,20+,21+,22+/m1/s1	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@]2(C)[C@H]1C(C)=O	C22H29BrO3	CTHNQUQSBBJQFV-VMYXTEHFSA-N	421.36800				kegg	C14918;	;formula	C22H29BrO3
chebi:111839				1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC)C	RPQYAYCERJLDHX-FGSXEWAUSA-N	C24H40N4O4	InChI=1S/C24H40N4O4/c1-7-11-25-24(30)26-19-9-10-21-20(13-19)23(29)27(5)15-22(31-6)17(3)14-28(12-8-2)18(4)16-32-21/h9-10,13,17-18,22H,7-8,11-12,14-16H2,1-6H3,(H2,25,26,30)/t17-,18+,22+/m1/s1	448.600		chebi:24995		lincs	LSM-23252;	;formula	C24H40N4O4
chebi:96453				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC(=C3)C)N=N2)[C@H](C)CO	InChI=1S/C24H37N5O3/c1-18-7-5-8-21(11-18)13-27(4)15-23-19(2)12-29(20(3)16-30)24(31)9-6-10-28-14-22(17-32-23)25-26-28/h5,7-8,11,14,19-20,23,30H,6,9-10,12-13,15-17H2,1-4H3/t19-,20+,23+/m0/s1	C24H37N5O3	443.583	MEJUTVOAQGGYHA-MIZPHKNDSA-N		chebi:24995		lincs	LSM-7832;	;formula	C24H37N5O3
chebi:123569				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxanyl]-2-pyrazinecarboxamide		DDPFGBWVBZCTOM-HHXXYDBFSA-N	434.511	InChI=1S/C20H26N4O5S/c1-14-2-5-16(6-3-14)30(27,28)23-9-8-15-4-7-17(19(13-25)29-15)24-20(26)18-12-21-10-11-22-18/h2-3,5-6,10-12,15,17,19,23,25H,4,7-9,13H2,1H3,(H,24,26)/t15-,17+,19-/m1/s1	C20H26N4O5S	CC1=CC=C(C=C1)S(=O)(=O)NCC[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=NC=CN=C3				lincs	LSM-35011;	;formula	C20H26N4O5S
chebi:104824				1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		572.712	C31H45FN4O5	AGSKCAQZMPMVIM-PZNASWHRSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F	InChI=1S/C31H45FN4O5/c1-21-18-36(22(2)20-37)30(38)27-17-26(34(4)5)14-15-28(27)41-23(3)9-7-8-16-40-29(21)19-35(6)31(39)33-25-12-10-24(32)11-13-25/h10-15,17,21-23,29,37H,7-9,16,18-20H2,1-6H3,(H,33,39)/t21-,22-,23-,29-/m1/s1		chebi:24995		lincs	LSM-16187;	;formula	C31H45FN4O5
chebi:58412				syringetin(1-)		InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3/p-1	COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]	345.28030	C17H13O8	5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-3-olate	UZMAPBJVXOGOFT-UHFFFAOYSA-M		chebi:58588		metacyc	SYRINGETIN;	;formula	C17H13O8
chebi:113802				N-[[(2S,3S)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		C24H33N3O5S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO	475.603	ZRFMJOMCDWKIOJ-YZZKKUAISA-N	InChI=1S/C24H33N3O5S/c1-17-14-27(18(2)16-28)24(29)21-13-19(25(3)4)11-12-22(21)32-23(17)15-26(5)33(30,31)20-9-7-6-8-10-20/h6-13,17-18,23,28H,14-16H2,1-5H3/t17-,18+,23+/m0/s1		chebi:35358		lincs	LSM-25234;	;formula	C24H33N3O5S
chebi:117903				N-[(3R,5S)-5-(hydroxymethyl)-3-pyrrolidinyl]-4-methyl-5-isoquinolinesulfonamide		321.396	InChI=1S/C15H19N3O3S/c1-10-6-16-7-11-3-2-4-14(15(10)11)22(20,21)18-12-5-13(9-19)17-8-12/h2-4,6-7,12-13,17-19H,5,8-9H2,1H3/t12-,13+/m1/s1	C15H19N3O3S	RYYWECOTRQGHHB-OLZOCXBDSA-N	CC1=C2C(=CN=C1)C=CC=C2S(=O)(=O)N[C@@H]3C[C@H](NC3)CO				lincs	LSM-29352;	;formula	C15H19N3O3S
chebi:116381				2,3-dihydro-1,4-dioxin-5-carboxylic acid [2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] ester		CCC(C)(C)C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)COC(=O)C3=COCCO3	InChI=1S/C24H27NO6/c1-4-24(2,3)17-5-9-19(10-6-17)31-20-11-7-18(8-12-20)25-22(26)16-30-23(27)21-15-28-13-14-29-21/h5-12,15H,4,13-14,16H2,1-3H3,(H,25,26)	C24H27NO6	425.475	CKTLEGBRDQGLJY-UHFFFAOYSA-N		chebi:35618		lincs	LSM-27835;	;formula	C24H27NO6
chebi:125527				6-[2-(2-chlorophenoxy)ethyl]-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole		RQWAXSNKHUTUOM-UHFFFAOYSA-N	C1=CC=C(C=C1)OCC2=NN=C3N2N=C(S3)CCOC4=CC=CC=C4Cl	InChI=1S/C18H15ClN4O2S/c19-14-8-4-5-9-15(14)24-11-10-17-22-23-16(20-21-18(23)26-17)12-25-13-6-2-1-3-7-13/h1-9H,10-12H2	386.857	C18H15ClN4O2S		chebi:35618		lincs	LSM-37037;	;formula	C18H15ClN4O2S
chebi:133616				Val-Gly zwitterion		L-Val-Gly zwitterion	InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1	174.198	{[(2S)-2-azaniumyl-3-methylbutanoyl]amino}acetate	L-valylglycine zwitterion	C7H14N2O3	IOUPEELXVYPCPG-LURJTMIESA-N	valylglycine zwitterion	C(=O)([C@@H]([NH3+])C(C)C)NCC(=O)[O-]	V-G zwitterion		chebi:90799		formula	C7H14N2O3
chebi:100416				N-[(2S,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide		483.066	OWPXWWCVMFAFIQ-MZLICYQSSA-N	InChI=1S/C24H35ClN2O4S/c1-18-10-12-22(13-11-18)32(29,30)26(4)16-24(31-5)19(2)14-27(20(3)17-28)15-21-8-6-7-9-23(21)25/h6-13,19-20,24,28H,14-17H2,1-5H3/t19-,20-,24+/m0/s1	C24H35ClN2O4S	CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@H]([C@@H](C)CN(CC2=CC=CC=C2Cl)[C@@H](C)CO)OC		chebi:35358		lincs	LSM-11791;	;formula	C24H35ClN2O4S
chebi:30099				diazynediium		30.02936	[H][N+]#[N+][H]	diazynediium	HNNH(2+)	DIDSLFHMVHAEHA-UHFFFAOYSA-N	H2N2	InChI=1S/H2N2/c1-2/h1-2H/q+2	[HNNH](2+)				formula	H2N2
chebi:8874				rivastigmine		250.33670	m-((S)-1-(Dimethylamino)ethyl)phenyl ethylmethylcarbamate	InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1	CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C	XSVMFMHYUFZWBK-NSHDSACASA-N	(S)-3-(1-(Dimethylamino)ethyl)phenyl ethylmethylcarbamate	3-[(1S)-1-(dimethylamino)ethyl]phenyl ethyl(methyl)carbamate	rivastigmine	C14H22N2O2		chebi:23003		wikipedia	Rivastigmine;	;lincs	LSM-5280;	;kegg	D03822	C11766;	;formula	C14H22N2O2;	;patent	DE3805744	EP1980552	US5602176	EP2233465	US2008255383	US2009298817;	;cas	123441-03-2;	;drugbank	DB00989;	;pmid	22054233	19619073	22009228	22230648	22362231	22290743	21996001	22224039	22087207	19893314	22173266	22163241	22068922	22451057	19392927	20865460	21977379	22163243	22409834	22044027	21131668	22010358	20370805	19032006	22230878	22163242	19370562	21246897	20070789	22195801;	;reaxys	7875788
chebi:94549				(2S,5S,6R)-6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]-oxomethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		C19H18ClN3O5S	LQOLIRLGBULYKD-KEYYUXOJSA-N	InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17+/m1/s1	CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O	435.883		chebi:17334		lincs	LSM-5392;	;formula	C19H18ClN3O5S
chebi:67014				dihydrofolates		dihydrofolate anions	dihydrofolate	dihydrofolate anion		chebi:67011		formula	
chebi:115585				4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid methyl ester		COC(=O)C1=CC(=CN1)S(=O)(=O)NCCC2=CC=CC=C2	BEYQYDJJYFDALV-UHFFFAOYSA-N	308.354	InChI=1S/C14H16N2O4S/c1-20-14(17)13-9-12(10-15-13)21(18,19)16-8-7-11-5-3-2-4-6-11/h2-6,9-10,15-16H,7-8H2,1H3	C14H16N2O4S				lincs	LSM-27042;	;formula	C14H16N2O4S
chebi:107875				1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclohexylmethylideneamino)-5-(4-ethoxyphenyl)-4-triazolecarboxamide		C20H24N8O3	424.457	InChI=1S/C20H24N8O3/c1-2-30-15-10-8-14(9-11-15)17-16(23-27-28(17)19-18(21)25-31-26-19)20(29)24-22-12-13-6-4-3-5-7-13/h8-13H,2-7H2,1H3,(H2,21,25)(H,24,29)	RHZSIUFNUCAGPL-UHFFFAOYSA-N	CCOC1=CC=C(C=C1)C2=C(N=NN2C3=NON=C3N)C(=O)NN=CC4CCCCC4				lincs	LSM-19252;	;formula	C20H24N8O3
chebi:98235				2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide		InChI=1S/C24H28FN3O5/c1-2-9-26-22(30)12-15-11-17-16-10-14(7-8-20(16)33-23(17)21(13-29)32-15)27-24(31)28-19-6-4-3-5-18(19)25/h3-8,10,15,17,21,23,29H,2,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t15-,17-,21-,23+/m0/s1	C24H28FN3O5	457.496	KFOACEMMMUKWEO-HDVXSNRVSA-N	CCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4F				lincs	LSM-9614;	;formula	C24H28FN3O5
chebi:122685				1-(3,5-dimethyl-4-isoxazolyl)-3-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		473.566	C24H35N5O5	InChI=1S/C24H35N5O5/c1-14-11-28(5)15(2)13-33-20-9-8-18(10-19(20)23(30)29(6)12-21(14)32-7)25-24(31)26-22-16(3)27-34-17(22)4/h8-10,14-15,21H,11-13H2,1-7H3,(H2,25,26,31)/t14-,15+,21+/m0/s1	TWDPSDBESUIWDD-PDSXEYIOSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-34128;	;formula	C24H35N5O5
chebi:116582				2-hydroxy-4-methoxybenzoic acid (2-methyl-4-thiazolyl)methyl ester		CC1=NC(=CS1)COC(=O)C2=C(C=C(C=C2)OC)O	C13H13NO4S	InChI=1S/C13H13NO4S/c1-8-14-9(7-19-8)6-18-13(16)11-4-3-10(17-2)5-12(11)15/h3-5,7,15H,6H2,1-2H3	PWJJFOPAFDHVEW-UHFFFAOYSA-N	279.313		chebi:25238		lincs	LSM-28037;	;formula	C13H13NO4S
chebi:52412				azaxylylene		azaxylylenes		chebi:24783		
chebi:129638				N-[(3S,9S,10S)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide		C33H46N4O9S2	706.873	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4	MZDMZQUGUXZKEH-ILSPQUDCSA-N	InChI=1S/C33H46N4O9S2/c1-22-19-37(23(2)21-38)33(39)29-18-27(35-47(40,41)32-25(4)34-46-26(32)5)15-16-30(29)45-24(3)12-10-11-17-44-31(22)20-36(6)48(42,43)28-13-8-7-9-14-28/h7-9,13-16,18,22-24,31,35,38H,10-12,17,19-21H2,1-6H3/t22-,23-,24-,31+/m0/s1		chebi:24995		lincs	LSM-41189;	;formula	C33H46N4O9S2
chebi:119566				N-[[(4S,5S)-8-(2-cyclopropylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide		C21H30N2O6S2	InChI=1S/C21H30N2O6S2/c1-15-12-23(16(2)14-24)31(27,28)21-10-9-18(8-7-17-5-6-17)11-19(21)29-20(15)13-22(3)30(4,25)26/h9-11,15-17,20,24H,5-6,12-14H2,1-4H3/t15-,16-,20+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CC3)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	MCOJFHYNZBKTQP-TWOQFEAHSA-N	470.606		chebi:35618		lincs	LSM-31013;	;formula	C21H30N2O6S2
chebi:52121				magnesium green		C33H17Cl2K5N2O13	InChI=1S/C33H22Cl2N2O13.5K/c34-20-7-18-25(9-23(20)38)49-26-10-24(39)21(35)8-19(26)33(18)17-3-1-14(5-16(17)32(47)50-33)31(46)36-15-2-4-22(27(6-15)48-13-30(44)45)37(11-28(40)41)12-29(42)43;;;;;/h1-10,38-39H,11-13H2,(H,36,46)(H,40,41)(H,42,43)(H,44,45);;;;;/q;5*+1/p-5	[K+].[K+].[K+].[K+].[K+].[O-]C(=O)COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O	915.89100	pentapotassium 2,2'-{[2-(carboxylatomethoxy)-4-{[(2',7'-dichloro-3',6'-dioxido-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbonyl]amino}phenyl]imino}diacetate	NGCVJRFIBJVSFI-UHFFFAOYSA-I	Magnesium green pentapotassium salt				cas	170516-41-3;	;formula	C33H17Cl2K5N2O13
chebi:99308				LSM-10687		PIMBJQHAALXIRA-ZVMNANPCSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@H]4CCCN4C)[C@H](C)CO	C29H39N3O4	InChI=1S/C29H39N3O4/c1-20-16-32(21(2)18-33)28(34)25-13-8-7-12-24(25)23-11-6-5-10-22(23)19-36-27(20)17-31(4)29(35)26-14-9-15-30(26)3/h5-8,10-13,20-21,26-27,33H,9,14-19H2,1-4H3/t20-,21+,26+,27+/m0/s1	493.639				lincs	LSM-10687;	;formula	C29H39N3O4
chebi:115587				2-[[[1-(2-methoxy-5-methylphenyl)-5-tetrazolyl]thio]methyl]-1,3-benzothiazole		CC1=CC(=C(C=C1)OC)N2C(=NN=N2)SCC3=NC4=CC=CC=C4S3	InChI=1S/C17H15N5OS2/c1-11-7-8-14(23-2)13(9-11)22-17(19-20-21-22)24-10-16-18-12-5-3-4-6-15(12)25-16/h3-9H,10H2,1-2H3	369.467	GGOXXPDZGAXDBB-UHFFFAOYSA-N	C17H15N5OS2				lincs	LSM-27044;	;formula	C17H15N5OS2
chebi:65206				Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-26:0)(2-)		MHASFCCXBKBCFW-DOTAPBNDSA-L	CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](COP([O-])(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	C62H119NO26P2	1356.54690	(2S,3S,4R)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadecyl (1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-{[6-O-({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphinato)-beta-D-mannopyranosyl]oxy}cyclohexyl phosphate	InChI=1S/C62H121NO26P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(65)61(79)63-41(45(66)42(64)37-35-33-31-29-27-16-14-12-10-8-6-4-2)39-84-90(80,81)89-60-55(76)51(72)52(73)58(57(60)78)87-62-56(77)47(68)46(67)44(86-62)40-85-91(82,83)88-59-53(74)49(70)48(69)50(71)54(59)75/h41-60,62,64-78H,3-40H2,1-2H3,(H,63,79)(H,80,81)(H,82,83)/p-2/t41-,42+,43?,44+,45-,46+,47-,48-,49-,50+,51-,52-,53+,54+,55+,56-,57+,58+,59-,60-,62-/m0/s1		chebi:64992		formula	C62H119NO26P2
chebi:124747				3-(4-fluorophenyl)-1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-(propan-2-ylamino)methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		C28H38FN5O5	543.631	COELXGSSMKCDHI-WYEJZRMESA-N	InChI=1S/C28H38FN5O5/c1-17(2)30-27(37)31-23-10-11-24-20(12-23)13-26(36)34(19(4)16-35)14-18(3)25(39-24)15-33(5)28(38)32-22-8-6-21(29)7-9-22/h6-12,17-19,25,35H,13-16H2,1-5H3,(H,32,38)(H2,30,31,37)/t18-,19+,25+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO				lincs	LSM-36189;	;formula	C28H38FN5O5
chebi:99805				(2R,3S,4S)-2-cyano-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propan-2-yl-1-azetidinecarboxamide		C21H22FN3O2	CC(C)NC(=O)N1[C@@H]([C@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CC=C(C=C3)F)CO	InChI=1S/C21H22FN3O2/c1-13(2)24-21(27)25-18(11-23)20(19(25)12-26)16-5-3-14(4-6-16)15-7-9-17(22)10-8-15/h3-10,13,18-20,26H,12H2,1-2H3,(H,24,27)/t18-,19+,20-/m0/s1	GQNJFXBZXQABNJ-ZCNNSNEGSA-N	367.417				lincs	LSM-11184;	;formula	C21H22FN3O2
chebi:46764				1beta-methylcarbapenem		(4S,5S)-4-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one	YKMONJZIUAOVEM-WDSKDSINSA-N	1beta-methyl-2,3-didehydro-1-carbapenam	InChI=1S/C7H9NO/c1-5-2-3-8-6(5)4-7(8)9/h2-3,5-6H,4H2,1H3/t5-,6-/m0/s1	123.15250	C7H9NO	[H][C@@]12CC(=O)N1C=C[C@@H]2C		chebi:46633		formula	C7H9NO
chebi:116348				1-amino-3-(4-chloro-2-methoxy-5-methylphenyl)thiourea		245.730	C9H12ClN3OS	InChI=1S/C9H12ClN3OS/c1-5-3-7(12-9(15)13-11)8(14-2)4-6(5)10/h3-4H,11H2,1-2H3,(H2,12,13,15)	YVCJRAQYWBIIEG-UHFFFAOYSA-N	CC1=CC(=C(C=C1Cl)OC)NC(=S)NN		chebi:51683		lincs	LSM-27802;	;formula	C9H12ClN3OS
chebi:5867				Illudin S		InChI=1S/C15H20O4/c1-8-10-9(6-13(2,7-16)12(10)18)11(17)14(3,19)15(8)4-5-15/h6,12,16,18-19H,4-5,7H2,1-3H3/t12-,13+,14+/m1/s1	264.317	C15H20O4	CC1=C2[C@@H](O)[C@](C)(CO)C=C2C(=O)[C@](C)(O)C11CC1	DDLLIYKVDWPHJI-RDBSUJKOSA-N	Illudin S				cas	1149-99-1;	;kegg	C09688;	;knapsack	C00003151;	;formula	C15H20O4
chebi:91532				N-[4-[3-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide		InChI=1S/C19H24Cl2N2O4S/c1-23(10-9-14-3-8-18(20)19(21)11-14)12-16(24)13-27-17-6-4-15(5-7-17)22-28(2,25)26/h3-8,11,16,22,24H,9-10,12-13H2,1-2H3	447.378	C19H24Cl2N2O4S	BQBSHJUQVIWEFM-UHFFFAOYSA-N	CN(CCC1=CC(=C(C=C1)Cl)Cl)CC(COC2=CC=C(C=C2)NS(=O)(=O)C)O		chebi:35358		lincs	LSM-1319;	;formula	C19H24Cl2N2O4S
chebi:95291				1-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C35H45FN4O7S	684.820	GEPQSEIVCGMSGO-GHTOCUPCSA-N	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-35(43)37-28-11-6-5-7-12-28)15-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)48(44,45)30-16-13-27(36)14-17-30/h5-7,11-18,20,24-26,33,41H,8-10,19,21-23H2,1-4H3,(H2,37,38,43)/t24-,25-,26-,33-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F		chebi:24995		lincs	LSM-6630;	;formula	C35H45FN4O7S
chebi:76456				(2E,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-)		(2E,11Z,14Z,17Z)-icosatetraenoyl-coenzyme A(4-)	(2E,11Z,14Z,17Z)-eicosatetraenoyl-coenzyme A(4-)	YJKOIKYLHSMLHC-ATRRWJJYSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,11Z,14Z,17Z)-icosa-2,11,14,17-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(2E,11Z,14Z,17Z)-eicosatetraenoyl-CoA(4-)	2trans,11cis,14cis,17cis-icosatetraenoyl-CoA(4-)	C41H62N7O17P3S	1049.95400	CC\\C=C/C\\C=C/C\\C=C/CCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,20-21,28-30,34-36,40,51-52H,4,7,10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b6-5-,9-8-,12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1	(2E,11Z,14Z,17Z)-eicosatetraenoyl-CoA		chebi:58856		formula	C41H62N7O17P3S
chebi:88880				TG(18:2(9Z,12Z)/18:1(9Z)/20:3(8Z,11Z,14Z))[iso6]		BAYJGANIIKHKCP-JKEXLARWSA-N	TG(18:2w6/18:1w9/20:3w6)	TG(18:2/18:1/20:3)	InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,30-32,34,56H,4-15,18,21-24,29,33,35-55H2,1-3H3/b19-16-,20-17-,28-25-,30-26-,31-27-,34-32-/t56-/m1/s1	907.440	C59H102O6	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O	TG(18:2n6/18:1n9/20:3n6)	TAG(18:2n6/18:1n9/20:3n6)	1-Linoleoyl-2-oleoyl-3-homo-g-linolenoyl-glycerol	TAG(18:2w6/18:1w9/20:3w6)	Tracylglycerol(56:6)	Tracylglycerol(18:2/18:1/20:3)	Tracylglycerol(18:2w6/18:1w9/20:3w6)	TAG(18:2/18:1/20:3)	Triacylglycerol	1-Linoleoyl-2-oleoyl-3-homo-gamma-linolenoyl-glycerol	TG(56:6)	(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	Tracylglycerol(18:2n6/18:1n9/20:3n6)	TAG(56:6)	Triglyceride		chebi:17855		hmdb	HMDB10485;	;pmid	20671299;	;formula	C59H102O6
chebi:36995				pyrimidine 2'-deoxyribonucleoside 5'-monophosphate		pyrimidine 2'-deoxyribonucleoside 5'-monophosphates		chebi:18241	chebi:26434		formula	
chebi:60935				sinapate ester		C11H11O5R	COc1cc(cc(OC)c1O)\\C=C\\C(=O)O[*]	(E)-3,5-dimethoxy-4-hydroxycinnamate ester	(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate ester	(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylate ester	(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate ester	223.20200		chebi:33308		formula	C11H11O5R
chebi:55537				(2R,3S)-2-hydroxy-3-methylpentanoate		(2R,3S)-2-hydroxy-3-methylpentanoate	C6H11O3	CC[C@H](C)[C@@H](O)C([O-])=O	InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1/t4-,5+/m0/s1	131.14970	RILPIWOPNGRASR-CRCLSJGQSA-M	(2R,3S)-2-hydroxy-3-methylvalerate		chebi:133085		beilstein	3904182;	;formula	C6H11O3
chebi:63752				1,2-dipalmitoyl-3-alpha-D-galactosyl-sn-glycerol		1,2-di-O-hexadecanoyl-3-O-(alpha-D-galactosyl)-sn-glycerol	C41H78O10	DFUALJIUMYYHRG-WBRCYQTJSA-N	1,2-di-O-hexadecanoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol	1,2-dihexadecanoyl-3-alpha-D-galactosyl-sn-glycerol	1,2-di-O-palmitoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	3-O-alpha-D-Galp-1,2-di-O-Pal-sn-GRO	InChI=1S/C41H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-42,45-47H,3-33H2,1-2H3/t34-,35-,38+,39+,40-,41+/m1/s1	731.05200	1,2-di-O-palmitoyl-3-O-(alpha-D-galactosyl)-sn-glycerol	(2S)-3-(alpha-D-galactopyranosyloxy)propane-1,2-diyl dihexadecanoate		chebi:63751		reaxys	5841974;	;formula	C41H78O10;	;pmid	21601180
chebi:58265				2-hydroxy-3-oxosuccinate(2-)		2-hydroxy-3-oxobutanedioate	C4H2O6	InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/p-2	RMHHUKGVZFVHED-UHFFFAOYSA-L	146.05510	2-hydroxy-3-oxosuccinate	2-hydroxy-3-oxosuccinate dianion	OC(C([O-])=O)C(=O)C([O-])=O		chebi:28965	chebi:61336	chebi:35903		formula	C4H2O6
chebi:114317				3-[2-[4-(2-chloro-4-nitrophenyl)-1-piperazinyl]ethoxy]-4-phenyl-1,2,5-oxadiazole		DXQOIUIKKLEKLP-UHFFFAOYSA-N	429.858	InChI=1S/C20H20ClN5O4/c21-17-14-16(26(27)28)6-7-18(17)25-10-8-24(9-11-25)12-13-29-20-19(22-30-23-20)15-4-2-1-3-5-15/h1-7,14H,8-13H2	C1CN(CCN1CCOC2=NON=C2C3=CC=CC=C3)C4=C(C=C(C=C4)[N+](=O)[O-])Cl	C20H20ClN5O4				lincs	LSM-25777;	;formula	C20H20ClN5O4
chebi:4601				Diloxanide furoate		Diloxanide furoate	C14H11Cl2NO4	328.148	InChI=1S/C14H11Cl2NO4/c1-17(13(18)12(15)16)9-4-6-10(7-5-9)21-14(19)11-3-2-8-20-11/h2-8,12H,1H3	CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1	BDYYDXJSHYEDGB-UHFFFAOYSA-N		chebi:36054		cas	3736-81-0;	;lincs	LSM-2223;	;kegg	C07637	D02480;	;formula	C14H11Cl2NO4
chebi:85161				palonosetron		2-(1-Azabicyclo(2.2.2)oct-3-yl)-2,3,3a,4,5,6-hexahydro-1H-benz(de)isoquinolin-1-one	296.40670	palonosetron	(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one	CPZBLNMUGSZIPR-NVXWUHKLSA-N	InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1	C19H24N2O	O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]1CN2CCC1CC2	palonosetronum		chebi:77727		wikipedia	Palonosetron;	;lincs	LSM-5266;	;kegg	D07175;	;hmdb	HMDB14521;	;formula	C19H24N2O;	;cas	135729-61-2;	;drugbank	DB00377;	;pmid	24935579	25063271	25435944	24154700	25037960	24604014	24129597	25533447	24947121	24590374	24280811	23653153	25179689	25360998
chebi:96470				(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C28H39N3O5/c1-19-15-31(20(2)18-32)28(33)24-13-22(23-7-5-6-8-25(23)34-4)14-29-27(24)36-26(19)17-30(3)16-21-9-11-35-12-10-21/h5-8,13-14,19-21,26,32H,9-12,15-18H2,1-4H3/t19-,20+,26-/m0/s1	BVGZNQUUZDWJPB-UNVFRBQDSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)CC4CCOCC4)[C@H](C)CO	C28H39N3O5	497.627				lincs	LSM-7849;	;formula	C28H39N3O5
chebi:112984				2-fluoro-N-[2-(2-methylpropyl)-1,3-dioxo-5-isoindolyl]benzamide		CC(C)CN1C(=O)C2=C(C1=O)C=C(C=C2)NC(=O)C3=CC=CC=C3F	340.349	CTIUPHADXOXJFH-UHFFFAOYSA-N	InChI=1S/C19H17FN2O3/c1-11(2)10-22-18(24)13-8-7-12(9-15(13)19(22)25)21-17(23)14-5-3-4-6-16(14)20/h3-9,11H,10H2,1-2H3,(H,21,23)	C19H17FN2O3		chebi:82851		lincs	LSM-24394;	;formula	C19H17FN2O3
chebi:42191		chebi:42189	chebi:30378	chebi:4735		ethylenediaminetetraacetic acid		Edetic acid	2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate	292.24272	N,N'-1,2-Ethane diylbis-(N-(carboxymethyl)glycine)	C10H16N2O8	EDTA	edta	acidum edeticum	H4edta	InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)	{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID	Acide ethylenediaminetetracetique	edetic acid	(ethylenedinitrilo)tetraacetic acid, ion(4-)	ethylenediaminetetraacetate	acide edetique	KCXVZYZYPLLWCC-UHFFFAOYSA-N	Ethylenediaminetetraacetic acid	OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O	(ethane-1,2-diyldinitrilo)tetraacetate	ethylenediaminetetraacetic acid	EDTA, ion(4-)	(ethane-1,2-diyldinitrilo)tetraacetic acid	acido edetico		chebi:60892	chebi:35742		wikipedia	Edetate;	;beilstein	3914756	1716295;	;pdbechem	EDT;	;kegg	D00052	C00284;	;formula	292.24272	C10H16N2O8;	;gmelin	144943;	;cas	60-00-4	150-43-6;	;drugbank	DB00974
chebi:31819				Mepranoprofen arbamel		C20H22N2O4	Mepranoprofen arbamel	Y-23023				cas	118635-52-2;	;kegg	D01851;	;formula	C20H22N2O4
chebi:65138				E-3810		1-{[(6-methoxy-4-{[5-(methylcarbamoyl)-2-naphthyl]oxy}quinolin-7-yl)oxy]methyl}cyclopropanaminium chloride	6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methyl-1-naphthamide hydrochloride	InChI=1S/C26H25N3O4.ClH/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26;/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30);1H	479.95500	QHPVWTJTATVJBR-UHFFFAOYSA-N	Cl.CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12	C26H26ClN3O4				reaxys	22181391;	;formula	C26H26ClN3O4;	;pmid	21212416
chebi:111631				4-[[[(2R,3S)-10-[[cyclopropyl(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C28H35N3O6	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	JIVQHRCMRGEILI-XFAGBWLFSA-N	InChI=1S/C28H35N3O6/c1-17-13-31(18(2)16-32)27(34)22-5-4-6-23(29-26(33)20-11-12-20)25(22)37-24(17)15-30(3)14-19-7-9-21(10-8-19)28(35)36/h4-10,17-18,20,24,32H,11-16H2,1-3H3,(H,29,33)(H,35,36)/t17-,18-,24-/m0/s1	509.595		chebi:22723		lincs	LSM-23045;	;formula	C28H35N3O6
chebi:34554				Batrachotoxin		InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20-,21-,24-,27+,28+,29-,30+,31+/m1/s1	C[C@@H](OC(=O)c1c(C)c[nH]c1C)C1=CC[C@@]23OCCN(C)C[C@@]12C[C@@H](O)[C@]12O[C@@]4(O)CC[C@@]1(C)[C@H](CC=C32)C4	C31H42N2O6	ISNYUQWBWALXEY-WVLWVZDSSA-N	538.676	Batrachotoxin				cas	23509-16-2;	;kegg	C13750;	;knapsack	C00027919;	;formula	C31H42N2O6
chebi:101539				N-[(2R,3S)-4-[benzenesulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-2-fluoro-N-methylbenzamide		C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@H](CN(C)C(=O)C2=CC=CC=C2F)OC	466.568	InChI=1S/C23H31FN2O5S/c1-17(14-26(18(2)16-27)32(29,30)19-10-6-5-7-11-19)22(31-4)15-25(3)23(28)20-12-8-9-13-21(20)24/h5-13,17-18,22,27H,14-16H2,1-4H3/t17-,18+,22-/m0/s1	CZAUCXDPQANXEN-SVMVAKDDSA-N	C23H31FN2O5S		chebi:35358		lincs	LSM-12902;	;formula	C23H31FN2O5S
chebi:55356				(R)-piperazine-2-carboxamide		InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m1/s1	C5H11N3O	BRYCUMKDWMEGMK-SCSAIBSYSA-N	(2R)-piperazine-2-carboxamide	NC(=O)[C@H]1CNCCN1	129.16030		chebi:46853		beilstein	7794124;	;formula	C5H11N3O
chebi:100235				N-[(1S,3S,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		InChI=1S/C27H30F2N2O6/c28-17-1-3-22(29)16(9-17)13-30-25(33)12-19-11-21-20-10-18(31-27(34)15-5-7-35-8-6-15)2-4-23(20)37-26(21)24(14-32)36-19/h1-4,9-10,15,19,21,24,26,32H,5-8,11-14H2,(H,30,33)(H,31,34)/t19-,21-,24-,26+/m0/s1	C27H30F2N2O6	UVPONYOZSFJNDG-YKNOVDGGSA-N	516.535	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=C(C=CC(=C5)F)F				lincs	LSM-11612;	;formula	C27H30F2N2O6
chebi:38380				cis-10-dodecenoic acid		10c-lauroleic acid	C12H22O2	10Z-dodecenoic acid	12:1, n-2 cis	(10Z)-dodec-10-enoic acid	(Z)-dodec-10-enoic acid	198.30188	AZCVFLMXESYPIR-IHWYPQMZSA-N	cis-dodec-10-enoic acid	10Z-Dodecensaeure	dodec-10c-enoic acid	C12:1, n-2 cis	(Z)-10-Dodecensaeure	C\\C=C/CCCCCCCCC(O)=O	(Z)-10-dodecenoic acid	Dodec-10c-ensaeure	InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3H,4-11H2,1H3,(H,13,14)/b3-2-		chebi:38379		reaxys	2434211;	;formula	C12H22O2;	;lipid_maps_instance	LMFA01030223
chebi:96472				(2S)-2-[(4R,5S)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C26H40N2O5S/c1-5-6-7-8-22-9-10-26-24(15-22)33-25(18-27(4)17-23-11-13-32-14-12-23)20(2)16-28(21(3)19-29)34(26,30)31/h9-10,15,20-21,23,25,29H,5-6,11-14,16-19H2,1-4H3/t20-,21+,25-/m1/s1	C26H40N2O5S	492.673	YPWSXDREONXLFW-TYBLODHISA-N	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)CC3CCOCC3)C)[C@@H](C)CO		chebi:35618		lincs	LSM-7851;	;formula	C26H40N2O5S
chebi:63746				TRIBOA		2,4,7-Trihydroxy-2H-1,4-benzoxazin-3(4H)-one	InChI=1S/C8H7NO5/c10-4-1-2-5-6(3-4)14-8(12)7(11)9(5)13/h1-3,8,10,12-13H	C8H7NO5	OC1Oc2cc(O)ccc2N(O)C1=O	2,4,7-trihydroxy-2H-1,4-benzoxazin-3(4H)-one	OUEXBJICCHIILG-UHFFFAOYSA-N	197.14490		chebi:23445	chebi:38131		kegg	C15771;	;reaxys	7207734;	;formula	C8H7NO5
chebi:1625				3-Oxo-delta1-steroid		3-Oxo-delta1-steroid	LYQLGOGKDQKQAX-UHFFFAOYSA-N	CC12CCCC1C1CCC3CC(=O)C=CC3(C)C1CC2	272.426	C19H28O	InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h7,11,13,15-17H,3-6,8-10,12H2,1-2H3				kegg	C02941;	;formula	C19H28O
chebi:121774				1-cyclopropyl-3-[6-oxo-5-(phenylmethyl)-3-benzo[b][1,4]benzothiazepinyl]urea		KHNSTLWEHCTSHA-UHFFFAOYSA-N	415.509	C1CC1NC(=O)NC2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC5=CC=CC=C5	InChI=1S/C24H21N3O2S/c28-23-19-8-4-5-9-21(19)30-22-13-12-18(26-24(29)25-17-10-11-17)14-20(22)27(23)15-16-6-2-1-3-7-16/h1-9,12-14,17H,10-11,15H2,(H2,25,26,29)	C24H21N3O2S				lincs	LSM-33217;	;formula	C24H21N3O2S
chebi:91795				N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide		C26H37N5O2	KORNTPPJEAJQIU-UHFFFAOYSA-N	451.605	InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)	CCNC(=O)N(CCCN(C)C)C(=O)C1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)CC=C				lincs	LSM-1692;	;formula	C26H37N5O2
chebi:104272				N-[(5R,6R,9R)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3CCCCC3)C)OC)C	YJDVPIUPODSEFW-FHAGJXEFSA-N	InChI=1S/C27H43N3O4/c1-6-26(31)28-22-12-13-23-24(14-22)34-18-20(3)30(16-21-10-8-7-9-11-21)15-19(2)25(33-5)17-29(4)27(23)32/h12-14,19-21,25H,6-11,15-18H2,1-5H3,(H,28,31)/t19-,20-,25+/m1/s1	C27H43N3O4	473.649		chebi:24995		lincs	LSM-15637;	;formula	C27H43N3O4
chebi:38939				antimony sodium thioglycollate		antimony sodium thioacetate	[Na+].[O-]C(=O)CS[Sb]1OC(=O)CS1	((5-oxo-1,3,2-oxathiastibolan-2-yl)thio)acetic acid, sodium salt	CKNQDJJWKSXPRU-UHFFFAOYSA-J	C4H4NaO4S2Sb	324.95200	InChI=1S/2C2H4O2S.Na.Sb/c2*3-2(4)1-5;;/h2*5H,1H2,(H,3,4);;/q;;+1;+3/p-4	antimony sodium thioglycollate	sodium [(5-oxo-1,3,2-oxathiastibolan-2-yl)thio]acetate				cas	539-54-8;	;formula	C4H4NaO4S2Sb
chebi:10626				p-Glucosyloxymandelonitrile		OC[C@H]1O[C@@H](Oc2ccc(cc2)C(O)C#N)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C14H17NO7/c15-5-9(17)7-1-3-8(4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9?,10-,11-,12+,13-,14-/m1/s1	RSMOYVJMDHSTEV-MXNNCRBYSA-N	C14H17NO7	p-Glucosyloxymandelonitrile	311.288				cas	22660-95-3;	;kegg	C08330;	;knapsack	C00001443;	;formula	C14H17NO7
chebi:18954				L-mannitol 1,6-bis(methanesulfonate)		CB2628	1,6-dimethylsulfonoxy L-mannitol		chebi:38029		formula	
chebi:83093				(R)-dihydrolipoate		InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/p-1/t7-/m1/s1	207.33400	C8H15O2S2	(6R)-6,8-disulfanyloctanoate	IZFHEQBZOYJLPK-SSDOTTSWSA-M	[O-]C(=O)CCCC[C@@H](S)CCS	(R)-dihydrolipoate		chebi:30316		metacyc	CPD-296;	;formula	C8H15O2S2
chebi:83736				3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate		InChI=1S/C13H20O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-10,14H,2-7H2,1H3,(H,16,17)/p-1/t8-,9-,10+,13-/m0/s1	239.28810	C13H19O4	PTOAZNZPJAHUEF-XHSYRHOGSA-M	5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate	3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate	C[C@]12CC[C@@H](O)[C@@H](CCC([O-])=O)[C@@H]1CCC2=O		chebi:36059	chebi:35902		metacyc	CPD-13761;	;formula	C13H19O4;	;pmid	23146019
chebi:65875				Eunicea sesquiterpenoid 5		InChI=1S/C20H30O5/c1-12-6-7-15(22)20(5)11-8-14(13(2)21)18(17(12)20)25-16(23)9-10-19(3,4)24/h9-10,14-15,17-18,22,24H,1,6-8,11H2,2-5H3/b10-9+/t14-,15-,17-,18+,20+/m0/s1	350.44920	WZTNCEBBCFHTOP-NQKIYUNRSA-N	[H][C@]12[C@H](OC(=O)\\C=C\\C(C)(C)O)[C@@H](CC[C@]1(C)[C@@H](O)CCC2=C)C(C)=O	C20H30O5		chebi:35748		pmid	16180813;	;formula	C20H30O5
chebi:21285				erythro-4-hydroxy-L-glutamic acid		163.12870	C5H9NO5	(4S)-4-hydroxy-L-glutamic acid	N[C@@H](C[C@@H](O)C(O)=O)C(O)=O	HBDWQSHEVMSFGY-STHAYSLISA-N	L-erythro-4-hydroxyglutamic acid	(2S,4R)-2-amino-4-hydroxypentanedioic acid	InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3+/m0/s1		chebi:32811		beilstein	1725871;	;kegg	C05947;	;formula	C5H9NO5
chebi:93299				5-(phenylmethoxymethyl)-7-(1-pyrrolidinylmethyl)-8-quinolinol		InChI=1S/C22H24N2O2/c25-22-18(14-24-11-4-5-12-24)13-19(20-9-6-10-23-21(20)22)16-26-15-17-7-2-1-3-8-17/h1-3,6-10,13,25H,4-5,11-12,14-16H2	C22H24N2O2	348.439	LTGLGIQQZXSLLF-UHFFFAOYSA-N	C1CCN(C1)CC2=C(C3=C(C=CC=N3)C(=C2)COCC4=CC=CC=C4)O				lincs	LSM-3652;	;formula	C22H24N2O2
chebi:120689				N-[(4-pyrimidinylthio)methyl]benzamide		LJYVVKASBVLJRS-UHFFFAOYSA-N	C1=CC=C(C=C1)C(=O)NCSC2=NC=NC=C2	245.302	C12H11N3OS	InChI=1S/C12H11N3OS/c16-12(10-4-2-1-3-5-10)15-9-17-11-6-7-13-8-14-11/h1-8H,9H2,(H,15,16)		chebi:22702		lincs	LSM-32131;	;formula	C12H11N3OS
chebi:62974				cellotetraose		InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22+,23+,24+/m1/s1	LUEWUZLMQUOBSB-YQGOCCRESA-N	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-D-Glcp	beta-D-glucopyranosyl-(1->4)-beta-D-glucoopyranosyl-(1->4)-beta-D-glucoopyranosyl-(1->4)-D-glucoopyranose	666.57770	C24H42O21				cas	38819-01-1;	;kegg	C02013	G00459;	;pmid	20656867	20709923	19915043	21602048;	;formula	C24H42O21;	;reaxys	1445750
chebi:90267		chebi:90216		11beta,13-dihydrolactucin		C15H18O5	278.301	OCC1=CC(=O)C=2[C@]1([C@]3(OC(=O)[C@@H](C)[C@@]3([C@@H](O)CC2C)[H])[H])[H]	11,13-dihydrolactucin	ZHZZKRDEPZMPLJ-WLVQVHLUSA-N	InChI=1S/C15H18O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,7,9,12-14,16-17H,3,5H2,1-2H3/t7-,9-,12+,13-,14-/m0/s1	(3S,3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione		chebi:15734	chebi:35681	chebi:37667	chebi:36130	chebi:51689		knapsack	C00020578;	;formula	C15H18O5;	;reaxys	5760815
chebi:60701				5-chloropentanoic acid		5-chlorovaleric acid	C5H9ClO2	omega-chlorovaleric acid	InChI=1S/C5H9ClO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)	5-chloropentanoic acid	136.57700	omega-chloropentanoic acid	YSXDKDWNIPOSMF-UHFFFAOYSA-N	5-chloro-pentanoic acid	5-chloro-n-valeric acid	OC(=O)CCCCCl	5-chloro-valeric acid				cas	1119-46-6;	;reaxys	1745183;	;formula	C5H9ClO2
chebi:31196				tris(lactato)aluminium		C9H15AlO9	VXYADVIJALMOEQ-UHFFFAOYSA-K	InChI=1S/3C3H6O3.Al/c3*1-2(4)3(5)6;/h3*2,4H,1H3,(H,5,6);/q;;;+3/p-3	tris(2-hydroxypropanoato)aluminium	tris(2-hydroxypropanoato)aluminum	tris[2-(hydroxy-kappaO)propanoato-kappaO]aluminium	CC(O)C(=O)O[Al](OC(=O)C(C)O)OC(=O)C(C)O	aluminum tris(alpha-hydroxypropionate)	tris(lactato)aluminium	Aluminum lactate	294.19154	aluminium trilactate				cas	18917-91-4;	;kegg	D01424;	;gmelin	1098285;	;formula	C9H15AlO9
chebi:31162				acemetacin		TV-1322	indomethacin carboxymethyl ester	acemetacinum	Acemix	{2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetoxy}acetic acid	indomethacin glycolic ester	Solart	COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC(O)=O)c2c1	acemetacine	Rantudil	K-708	FSQKKOOTNAMONP-UHFFFAOYSA-N	acemetacina	TVX 3322	K 708	indometacin glycolic ester	C21H18ClNO6	Emflex	415.82400	InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)	indometacin carboxymethyl ester	acemetacin		chebi:75884	chebi:24810	chebi:33308	chebi:25384		wikipedia	Acemetacin;	;lincs	LSM-5753;	;kegg	D01582;	;formula	C21H18ClNO6;	;cas	53164-05-9;	;patent	US3910952	DE2234651;	;reaxys	501672
chebi:99607				2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		YFRMSEXFMHDWES-AFIMGQEJSA-N	C19H26N2O6	378.420	InChI=1S/C19H26N2O6/c22-13-8-20-15-3-2-14(27-18(15)10-24-9-13)6-19(23)21-7-12-1-4-16-17(5-12)26-11-25-16/h1,4-5,13-15,18,20,22H,2-3,6-11H2,(H,21,23)/t13-,14-,15+,18-/m0/s1	C1C[C@@H]2[C@H](COC[C@H](CN2)O)O[C@@H]1CC(=O)NCC3=CC4=C(C=C3)OCO4				lincs	LSM-10986;	;formula	C19H26N2O6
chebi:16814		chebi:61003	chebi:11912	chebi:1724	chebi:20247		dehydroepiandrosterone sulfate		368.489	DHEA-S	3-O-Sulfodehydroepiandrosterone	DHEA sulfate	Androst-5-en-17-on-3beta-yl sulfuric acid	Dehydroisoandrosterone sulfate	C1[C@@]2([C@@]([C@@]3(C(C[C@@H](OS(O)(=O)=O)CC3)=C1)C)(CC[C@]4([C@]2(CCC4=O)[H])C)[H])[H]	17-Ketoandrost-5-en-3beta-yl sulfate	Dehydroepiandrosterone monosulfate	Dehydroepiandrosterone sulphate	3beta-Hydroxyandrost-5-en-17-one 3-sulfate	Prasterone sulfate	Dehydroisoandrosterone-3-sulfate	17-oxoandrost-5-en-3beta-yl hydrogen sulfate	3beta-hydroxyandrost-5-en-17-one 3-sulfate	C19H28O5S	DHEAS	(3-beta)-3-(Sulfooxy)androst-5-en-17-one	Dehydroepiandrosterone sulfate	Dehydroepiandrosterone 3-sulfate	17-oxoandrost-5-en-3beta-yl hydrogen sulphate	InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1	CZWCKYRVOZZJNM-USOAJAOKSA-N		chebi:16158	chebi:19168		wikipedia	Dehydroepiandrosterone_sulfate;	;kegg	C04555;	;hmdb	HMDB01032;	;formula	368.489	C19H28O5S;	;lipid_maps_instance	LMST05020010;	;cas	651-48-9;	;reaxys	2227078;	;pmid	22770225	20797618	15374110	18307294	9661815;	;metacyc	DEHYDRO-EPIANDROSTERONE-SULFATE
chebi:8405		chebi:110389		primaquine		6-Methoxy-8-(4-amino-1-methylbutylamino)quinoline	InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3	Primaquin	COc1cc(NC(C)CCCN)c2ncccc2c1	Primachinum	primaquinum	Primachin	Neo-Quipenyl	C15H21N3O	8-(4-Amino-1-methylbutylamino)-6-methoxyquinoline	8-((4-Amino-1-methylbutyl)amino)-6-methoxyquinoline	primaquina	259.34670	primaquine	INDBQLZJXZLFIT-UHFFFAOYSA-N	N(4)-(6-methoxyquinolin-8-yl)pentane-1,4-diamine		chebi:35618		wikipedia	Primaquine;	;beilstein	19337;	;lincs	LSM-1649;	;kegg	C07627	D08420;	;hmdb	HMDB15219;	;gmelin	751542;	;formula	C15H21N3O	259.34670;	;cas	90-34-6;	;drugbank	DB01087;	;pmid	16537060	2210868	11303037	14917959	10928454;	;reaxys	19337
chebi:28331		chebi:4844	chebi:23951		erythromycin D		Erythromycin D	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C	InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1	C36H65NO12	(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12-dihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione	703.90084	CLQUUOKNEOQBSW-KEGKUKQHSA-N		chebi:48923		beilstein	8466359;	;pdbechem	EY5;	;kegg	C06633;	;formula	C36H65NO12
chebi:15836		chebi:21246	chebi:13062	chebi:20472	chebi:1925		4-phospho-L-aspartic acid		L-beta-aspartyl dihydrogen phosphate	C4H8NO7P	(2S)-2-amino-4-oxo-4-(phosphonooxy)butanoic acid	213.08262	L-4-Aspartyl phosphate	4-phospho-L-aspartic acid	InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/t2-/m0/s1	N[C@@H](CC(=O)OP(O)(O)=O)C(O)=O	4-oxo-O-phosphono-L-homoserine	L-4-aspartyl phosphate	IXZNKTPIYKDIGG-REOHCLBHSA-N	L-aspart-4-yl phosphate		chebi:83822		cas	22138-53-0;	;pdbechem	PHD;	;kegg	C03082;	;knapsack	C00007471;	;formula	C4H8NO7P
chebi:36672				pyrrolizine		pyrrolizine	C7H7N				formula	C7H7N
chebi:61249				hesperetin(1-)		hesperetin anion	(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochroman-7-olate	301.27080	InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/p-1/t14-/m0/s1	COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc([O-])cc2O1	AIONOLUJZLIMTK-AWEZNQCLSA-M	C16H13O6				formula	C16H13O6
chebi:127825				[(1R,2aR,8bR)-2-[(2-chlorophenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol		C18H19ClN2O	C1[C@H]2[C@H]([C@@H](N2CC3=CC=CC=C3Cl)CO)C4=CC=CC=C4N1	InChI=1S/C18H19ClN2O/c19-14-7-3-1-5-12(14)10-21-16-9-20-15-8-4-2-6-13(15)18(16)17(21)11-22/h1-8,16-18,20,22H,9-11H2/t16-,17-,18+/m0/s1	KPOCFUKXMSWGQF-OKZBNKHCSA-N	314.810				lincs	LSM-39381;	;formula	C18H19ClN2O
chebi:6083				Jasminine		KSMITTDZTTZFML-LURJTMIESA-N	C11H12N2O3	Jasminine	220.225	COC(=O)c1cncc2[C@H](C)NC(=O)Cc12	InChI=1S/C11H12N2O3/c1-6-8-4-12-5-9(11(15)16-2)7(8)3-10(14)13-6/h4-6H,3H2,1-2H3,(H,13,14)/t6-/m0/s1				cas	19634-30-1;	;kegg	C09985;	;knapsack	C00001980;	;formula	C11H12N2O3
chebi:91157				9-(methylsulfinyl)nonamide		CS(CCCCCCCCC(N)=O)=O	VMPLEBOKYLVHTO-UHFFFAOYSA-N	219.346	8-MeSO-octyl-CONH2	InChI=1S/C10H21NO2S/c1-14(13)9-7-5-3-2-4-6-8-10(11)12/h2-9H2,1H3,(H2,11,12)	9-(methanesulfinyl)nonanamide	C10H21NO2S		chebi:29347		pmid	25457500;	;formula	C10H21NO2S;	;reaxys	28063959
chebi:75626				oleyl oleate		1-O-(9Z)-octadecenyl (9Z)-octadecenoate	9Z-octadecenyl 9Z-octadecenoate	532.92390	(9Z)-octadec-9-en-1-yl (9Z)-octadec-9-enoate	oleic acid oleyl ester	BARWIPMJPCRCTP-CLFAGFIQSA-N	InChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-35H2,1-2H3/b19-17-,20-18-	WE(18:1(9Z)/18:1(9Z))	CCCCCCCC\\C=C/CCCCCCCCOC(=O)CCCCCCC\\C=C/CCCCCCCC	octadecen-1-ol oleate ester	C36H68O2	(Z)-octadec-9-enyl oleate		chebi:10036		kegg	D09361;	;formula	C36H68O2;	;lipid_maps_instance	LMFA07010153;	;cas	3687-45-4;	;pmid	24362891	16461689;	;reaxys	2016873
chebi:4303				DU 122290		InChI=1S/C19H26N2O3S/c1-4-21-12-6-7-18(21)17-10-9-16(20-17)15-13-14(25(22,23)5-2)8-11-19(15)24-3/h8-11,13,18,20H,4-7,12H2,1-3H3	C19H26N2O3S	CCN1CCCC1c1ccc([nH]1)-c1cc(ccc1OC)S(=O)(=O)CC	362.488	PWMDANRQWZFAPB-UHFFFAOYSA-N	DU 122290				kegg	C11709;	;formula	C19H26N2O3S
chebi:112712				4-[[2-[4-(4-chlorophenyl)-1-piperazinyl]-1-oxoethyl]amino]benzoic acid methyl ester		COC(=O)C1=CC=C(C=C1)NC(=O)CN2CCN(CC2)C3=CC=C(C=C3)Cl	C20H22ClN3O3	387.861	InChI=1S/C20H22ClN3O3/c1-27-20(26)15-2-6-17(7-3-15)22-19(25)14-23-10-12-24(13-11-23)18-8-4-16(21)5-9-18/h2-9H,10-14H2,1H3,(H,22,25)	WLIODTVOCGVXFW-UHFFFAOYSA-N		chebi:48470		lincs	LSM-24122;	;formula	C20H22ClN3O3
chebi:93944				N-(2,5-dimethoxyphenyl)-4-[(7H-purin-6-ylthio)methyl]benzamide		SJFGHDAXEHNGOQ-UHFFFAOYSA-N	421.474	C21H19N5O3S	InChI=1S/C21H19N5O3S/c1-28-15-7-8-17(29-2)16(9-15)26-20(27)14-5-3-13(4-6-14)10-30-21-18-19(23-11-22-18)24-12-25-21/h3-9,11-12H,10H2,1-2H3,(H,26,27)(H,22,23,24,25)	COC1=CC(=C(C=C1)OC)NC(=O)C2=CC=C(C=C2)CSC3=NC=NC4=C3NC=N4		chebi:22702		lincs	LSM-4524;	;formula	C21H19N5O3S
chebi:60348				(R)-profenamine		(2R)-N,N-diethyl-1-(10H-phenothiazin-10-yl)propan-2-amine	InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3/t15-/m1/s1	CCN(CC)[C@H](C)CN1c2ccccc2Sc2ccccc12	CDOZDBSBBXSXLB-OAHLLOKOSA-N	(alphaR)-N,N-diethyl-alpha-methyl-10H-phenothiazine	(R)-ethopropazine	C19H24N2S	312.47200		chebi:313639		formula	C19H24N2S
chebi:89265				PG(18:0/18:3(6Z,9Z,12Z))		Phosphatidylglycerol(18:0/18:3)	Phosphatidylglycerol(36:3)	773.030	GPG(18:0/18:3w6)	Phosphatidylglycerol(18:0/18:3n6)	AQIAGGRCCDLKEY-MUJLYBRFSA-N	GPG(18:0/18:3)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid	GPG(36:3)	PG(36:3)	C42H77O10P	Phosphatidylglycerol(18:0/18:3w6)	PG(18:0/18:3n6)	PG(18:0/18:3w6)	GPG(18:0/18:3n6)	1-Octadecanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-glycerol)	1-Stearoyl-2-gamma-linolenoyl-sn-glycero-3-phosphoglycerol	PG(18:0/18:3)	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	1-Stearoyl-2-g-linolenoyl-sn-glycero-3-phosphoglycerol	InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,39-40,43-44H,3-11,13,15-17,19,21-23,25,27-38H2,1-2H3,(H,47,48)/b14-12-,20-18-,26-24-/t39-,40+/m0/s1		chebi:17517		hmdb	HMDB10606;	;pmid	20671299;	;formula	C42H77O10P
chebi:60659				4,6-O-[(1R)-1-carboxyethylidene]-alpha-D-galactose		4,6-Pydga	alpha-D-Galactopyranose, 4,6-O-(1-carboxyethylidene)-	C9H14O8	4,6-Pyruvylated D-galactose	4,6pyDGalalpha R isomer	alpha-D-galactose 4,6-pyruvate acetal	Galactose 4,6-pyruvate acetal	4,6-Pyruvylated galactose	250.20270	C[C@]1(OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O	InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7+,9-/m1/s1	4,6-O-[(1R)-1-carboxyethylidene]-alpha-D-galactopyranose	QVVFNJUJKXWFAU-SAYMMRJXSA-N		chebi:61747		cas	82597-50-0;	;reaxys	5565106;	;formula	C9H14O8;	;pmid	6158553
chebi:91603				5,7-dichloro-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-9-ol		257.116	C1CC2=NC3=C(C=C(C=C3C(N2C1)O)Cl)Cl	InChI=1S/C11H10Cl2N2O/c12-6-4-7-10(8(13)5-6)14-9-2-1-3-15(9)11(7)16/h4-5,11,16H,1-3H2	C11H10Cl2N2O	XSKZSTBHFOFNSO-UHFFFAOYSA-N				lincs	LSM-1412;	;formula	C11H10Cl2N2O
chebi:86959				veratrone		COc1ccccc1OC(CO)C(=O)c1ccc(OC)c(OC)c1	332.34780	LILXBGDHLUCSNI-UHFFFAOYSA-N	C18H20O6	1-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propan-1-one	InChI=1S/C18H20O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17,19H,11H2,1-3H3		chebi:76224	chebi:15734	chebi:51681		formula	C18H20O6
chebi:98478				2-[(2S,4aS,12aS)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide		InChI=1S/C23H33N3O6S/c1-26-19-10-9-17(13-22(27)24-15-6-4-3-5-7-15)32-21(19)14-31-20-11-8-16(25-33(2,29)30)12-18(20)23(26)28/h8,11-12,15,17,19,21,25H,3-7,9-10,13-14H2,1-2H3,(H,24,27)/t17-,19-,21+/m0/s1	VOOHCFNIWPJMMM-HFSMHLIXSA-N	C23H33N3O6S	479.592	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)NC4CCCCC4		chebi:35358		lincs	LSM-9857;	;formula	C23H33N3O6S
chebi:84685				beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer(d18:1/18:0)		C89H155N5O42	InChI=1S/C89H155N5O42/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-62(110)94-51(52(105)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)46-125-82-73(117)72(116)75(60(44-99)127-82)129-83-74(118)80(76(61(45-100)128-83)130-81-66(93-50(6)104)71(115)68(112)57(41-96)126-81)136-89(86(123)124)39-55(108)65(92-49(5)103)79(135-89)70(114)59(43-98)132-88(85(121)122)38-54(107)64(91-48(4)102)78(134-88)69(113)58(42-97)131-87(84(119)120)37-53(106)63(90-47(3)101)77(133-87)67(111)56(109)40-95/h33,35,51-61,63-83,95-100,105-109,111-118H,7-32,34,36-46H2,1-6H3,(H,90,101)(H,91,102)(H,92,103)(H,93,104)(H,94,110)(H,119,120)(H,121,122)(H,123,124)/b35-33+/t51-,52+,53-,54-,55-,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67+,68-,69+,70+,71+,72+,73+,74+,75+,76-,77+,78+,79+,80+,81-,82+,83-,87+,88+,89-/m0/s1	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	1967.19130	(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl (6R)-5-(acetylamino)-6-[(1S,2R)-2-({(6R)-5-(acetylamino)-6-[(1S,2R)-2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	GT2-d18:1/18:0	GDQJANBJIGKOAY-CGUIXPFHSA-N		chebi:36541		formula	C89H155N5O42;	;lipid_maps_instance	LMSP0601AO02
chebi:61842		chebi:132199		2,3-dipalmitoyl-S-glycerylcysteine		S-[2,3-bis(palmitoyloxy)-(2R)-propyl]-(R)-cysteine	Pam2Cys	S-[2,3-bis(palmitoyloxy)propyl]cysteine	2,3-dihexadecanoyl-S-glyceryl-L-cysteine	2,3-dipalmitoyl-S-glyceryl-L-cysteine	S-[2,3-bis(hexadecanoyloxy)propyl]-L-cysteine	2,3-dihexadecanoyl-S-glyceryl cysteine	CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC	C38H73NO6S	UPAQRWMRKQCLSD-HTIIIDOHSA-N	S-[2,3-bis(palmitoyloxy)propyl]-L-cysteine	InChI=1S/C38H73NO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)44-31-34(32-46-33-35(39)38(42)43)45-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)/t34?,35-/m0/s1	2,3-dipalmitoyl-S-glyceryl cysteine	672.05400		chebi:27532		pmid	23146941	22817898	24434326	17675478	20091415;	;formula	C38H73NO6S;	;reaxys	6673182
chebi:71842				phosphatidylethanolamine O-34:3 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	PE O-34:3	phosphatidylethanolamine(O-34:3)	699.9811	PE(O-34:3)	C39H74NO7P		chebi:68488		formula	C39H74NO7P
chebi:91546				butanoic acid [(4aS,5R,6R,7aR)-2-hydroxy-2-oxo-6-[6-(1-oxobutylamino)-9-purinyl]-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3,2]dioxaphosphorin-5-yl] ester		C18H24N5O8P	469.386	ZKSUYDZTGVUZGX-VBJMPTANSA-N	InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-15-13-16(20-8-19-15)23(9-21-13)17-14(29-12(25)6-4-2)10-7-28-32(26,27)31-18(10)30-17/h8-10,14,17-18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14+,17+,18+/m0/s1	CCCC(=O)NC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]4COP(=O)(O[C@H]4O3)O)OC(=O)CCC				lincs	LSM-1335;	;formula	C18H24N5O8P
chebi:114904				5-(4-methylphenyl)-2-phenyl-3-pyrazolamine		CC1=CC=C(C=C1)C2=NN(C(=C2)N)C3=CC=CC=C3	InChI=1S/C16H15N3/c1-12-7-9-13(10-8-12)15-11-16(17)19(18-15)14-5-3-2-4-6-14/h2-11H,17H2,1H3	249.311	WMJZITXAXMNGCH-UHFFFAOYSA-N	C16H15N3				lincs	LSM-26367;	;formula	C16H15N3
chebi:93742				N'-[(4-chlorophenyl)-oxomethyl]-2-methyl-4-thiazolecarbohydrazide		InChI=1S/C12H10ClN3O2S/c1-7-14-10(6-19-7)12(18)16-15-11(17)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,15,17)(H,16,18)	CC1=NC(=CS1)C(=O)NNC(=O)C2=CC=C(C=C2)Cl	C12H10ClN3O2S	KTAHAIAPBLGIOT-UHFFFAOYSA-N	295.746				lincs	LSM-4241;	;formula	C12H10ClN3O2S
chebi:110151				N-[[(4R,5S)-8-(3-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide		SBQRHQGOZJVRTE-SAHWJRBASA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)F)O[C@@H]1CN(C)C(=O)C4CC4)[C@@H](C)CO	InChI=1S/C25H31FN2O5S/c1-16-13-28(17(2)15-29)34(31,32)24-10-9-20(19-5-4-6-21(26)11-19)12-22(24)33-23(16)14-27(3)25(30)18-7-8-18/h4-6,9-12,16-18,23,29H,7-8,13-15H2,1-3H3/t16-,17+,23-/m1/s1	490.589	C25H31FN2O5S				lincs	LSM-21578;	;formula	C25H31FN2O5S
chebi:92661				3,5-bis[(4-methylphenyl)methylidene]-4-piperidinone		C21H21NO	303.398	InChI=1S/C21H21NO/c1-15-3-7-17(8-4-15)11-19-13-22-14-20(21(19)23)12-18-9-5-16(2)6-10-18/h3-12,22H,13-14H2,1-2H3	CC1=CC=C(C=C1)C=C2CNCC(=CC3=CC=C(C=C3)C)C2=O	PKCYYPHSCUSQDK-UHFFFAOYSA-N				lincs	LSM-2827;	;formula	C21H21NO
chebi:65939				fuzanin D		BTUAGFOIXNSRQC-ZCKJOQFBSA-N	219.27960	(2R,3S,4E,6E)-7-(3-methylpyridin-2-yl)hepta-4,6-diene-2,3-diol	InChI=1S/C13H17NO2/c1-10-6-5-9-14-12(10)7-3-4-8-13(16)11(2)15/h3-9,11,13,15-16H,1-2H3/b7-3+,8-4+/t11-,13+/m1/s1	C[C@@H](O)[C@@H](O)\\C=C\\C=C\\c1ncccc1C	C13H17NO2		chebi:35681		cas	1109227-91-9;	;reaxys	18859417;	;formula	C13H17NO2
chebi:105743				N-(4-bromo-3-methylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine		InChI=1S/C14H14BrN5/c1-8-6-11(4-5-12(8)15)18-13-7-9(2)16-14-17-10(3)19-20(13)14/h4-7,18H,1-3H3	DJYOQJGWWQRCHG-UHFFFAOYSA-N	CC1=C(C=CC(=C1)NC2=CC(=NC3=NC(=NN23)C)C)Br	332.199	C14H14BrN5				lincs	LSM-17105;	;formula	C14H14BrN5
chebi:60222				Ac-Asp-N(6)-[3-(trifluoromethyl)benzoyl]-KATIGFEVQEE		N-acetyl-L-alpha-aspartyl-N(6)-[3-(trifluoromethyl)benzoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid	1579.58250	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1cccc(c1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	N-acetyl-L-alpha-aspartyl-N(6)-[3-(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	VMKAUIBDHXBKFC-NWJDGMQSSA-N	N-ethanoyl-L-alpha-aspartyl-N(6)-[3-(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	N-acetyl-L-alpha-aspartyl-N(6)-{[3-(trifluoromethyl)phenyl]carbonyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	C69H97F3N14O25	InChI=1S/C69H97F3N14O25/c1-8-34(4)55(85-67(109)56(36(6)87)86-57(99)35(5)76-59(101)41(79-64(106)47(31-53(97)98)77-37(7)88)19-12-13-28-74-58(100)39-17-14-18-40(30-39)69(70,71)72)65(107)75-32-49(90)78-46(29-38-15-10-9-11-16-38)63(105)81-44(22-26-51(93)94)62(104)84-54(33(2)3)66(108)82-42(20-24-48(73)89)60(102)80-43(21-25-50(91)92)61(103)83-45(68(110)111)23-27-52(95)96/h9-11,14-18,30,33-36,41-47,54-56,87H,8,12-13,19-29,31-32H2,1-7H3,(H2,73,89)(H,74,100)(H,75,107)(H,76,101)(H,77,88)(H,78,90)(H,79,106)(H,80,102)(H,81,105)(H,82,108)(H,83,103)(H,84,104)(H,85,109)(H,86,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,110,111)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1		chebi:15841	chebi:46895		pmid	11509645;	;formula	C69H97F3N14O25
chebi:16507		chebi:11357	chebi:4273	chebi:12890	chebi:19185		1D-myo-inositol 1,2,4,5,6-pentakisphosphate		InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3-,4+,5-,6-/m1/s1	D-myo-Inositol 1,2,4,5,6-pentakisphosphate	myo-Inositol 1,2,4,5,6-pentakisphosphate	1D-myo-inositol 1,2,4,5,6-pentakis(dihydrogen phosphate)	Inositol 1,2,4,5,6-pentakisphosphate	C6H17O21P5	O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O	580.05539	1D-myo-Inositol 1,2,4,5,6-pentakisphosphate	CTPQAXVNYGZUAJ-XCMZKKERSA-N		chebi:25447		beilstein	7792694	9534448	10136263;	;cas	20298-95-7;	;kegg	C04563;	;formula	C6H17O21P5
chebi:87047				3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylate		C29H47O3	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)([C@@H]1CC3)C([O-])=O	InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h18-19,21-22,24-25,30H,7-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1	443.68220	GLCDBDRQLZKKOJ-LJAIZBFVSA-M	(3beta,4alpha,5alpha)-3-hydroxy-4-methylcholest-8-ene-4-carboxylate	4alpha-carboxy-4beta-methyl-5alpha-cholest-8-en-3beta-ol(1-)	4alpha-carboxy-4beta-methyl-5alpha-cholest-8-en-3beta-ol		chebi:50160		metacyc	CPD-8613;	;formula	C29H47O3
chebi:73664				Thr-Ser		206.19650	T-S	L-threonyl-L-serine	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CO)C(O)=O	InChI=1S/C7H14N2O5/c1-3(11)5(8)6(12)9-4(2-10)7(13)14/h3-5,10-11H,2,8H2,1H3,(H,9,12)(H,13,14)/t3-,4+,5+/m1/s1	GXDLGHLJTHMDII-WISUUJSJSA-N	C7H14N2O5	L-Thr-L-Ser	threonylserine	TS		chebi:46761		hmdb	HMDB29070;	;formula	C7H14N2O5
chebi:61902				hydroxy fatty acyl-CoA		hydroxy-FA-coenzyme A	hydroxy-fatty acyl-CoAs	hydroxy-fatty acyl-coenzyme A	hydroxy FA-CoA		chebi:62618	chebi:37554		
chebi:77761				piperidin-2-one		alpha-piperidone	piperidone-2	2-oxopiperidine	piperidinone	5-pentanolactam	C5H9NO	InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)	piperidin-2-one	delta-valerolactam	O=C1CCCCN1	2-oxo-piperidine	99.13110	piperidone	Piperidon	XUWHAWMETYGRKB-UHFFFAOYSA-N		chebi:77727		cas	27154-43-4	675-20-7;	;wikipedia	2-Piperidinone;	;reaxys	106434;	;formula	C5H9NO
chebi:105896				LSM-17257		InChI=1S/C11H10N4O2/c1-17-6-2-3-7-8(4-6)14-10-9(7)13-5-15(12)11(10)16/h2-5H,12H2,1H3,(H,14,16)/p+1	231.231	COC1=CC2=C(C=C1)C3=C(N2)C(=O)[N+](=CN3)N	C11H11N4O2	IKZUXZGMXHUHBB-UHFFFAOYSA-O				lincs	LSM-17257;	;formula	C11H11N4O2
chebi:64129				epoxyqueuine		293.27860	Nc1nc2[nH]cc(CN[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4O[C@H]34)c2c(=O)[nH]1	InChI=1S/C12H15N5O4/c13-12-16-10-4(11(20)17-12)3(2-15-10)1-14-5-6(18)7(19)9-8(5)21-9/h2,5-9,14,18-19H,1H2,(H4,13,15,16,17,20)/t5-,6-,7-,8-,9+/m1/s1	JSGKREWPBLKPCZ-OKNNCHMLSA-N	C12H15N5O4	2-amino-5-({[(1R,2R,3R,4R,5S)-3,4-dihydroxy-6-oxabicyclo[3.1.0]hex-2-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one	7-(5-[(3,4-epoxy-2,5-dihydroxycyclopent-1-yl)amino]methyl)-7-deazaguanine		chebi:32955		pmid	10810734	12731872;	;formula	C12H15N5O4
chebi:94443				[(2S)-2-hydroxy-2-[(2S)-3-hydroxy-4,5-dioxooxolan-2-yl]ethyl] hexadecanoate		CYJPUZLKFAUFHF-YIXKLDTESA-N	CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@H]1C(C(=O)C(=O)O1)O)O	414.534	InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,19,21,23,25H,2-16H2,1H3/t17-,19?,21-/m0/s1	C22H38O7		chebi:35748		lincs	LSM-5152;	;formula	C22H38O7
chebi:50456				desferrioxamine D1		C27H50N6O9	CC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O	602.72094	InChI=1S/C27H50N6O9/c1-22(34)28-16-6-3-10-20-32(41)26(38)14-13-25(37)30-18-8-5-11-21-33(42)27(39)15-12-24(36)29-17-7-4-9-19-31(40)23(2)35/h40-42H,3-21H2,1-2H3,(H,28,34)(H,29,36)(H,30,37)	N-[5-(acetylamino)pentyl]-N'-(5-{[4-({5-[acetyl(hydroxy)amino]pentyl}amino)-4-oxobutanoyl](hydroxy)amino}pentyl)-N-hydroxybutanediamide	IEYBTYRDMTXDKO-UHFFFAOYSA-N		chebi:50454		beilstein	2514233;	;reaxys	2514233;	;formula	C27H50N6O9
chebi:64395				1-arachidonoyl-sn-glycero-3-phosphoethanolamine		LysoPE(20:4omega6/0:0)	501.59310	(5Z,8Z,11Z,14Z-eicosatetraenoyl)-lysophosphatidylethanolamine	C25H44NO7P	Lysophosphatidylethanolamine(20:4/0:0)	1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine	1-O-arachidonyl-sn-glycero-3-phosphoethanolamine	LPE(20:4omega6/0:0)	1-arachidonyl-sn-glycero-3-phosphoethanolamine	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN	LysoPE(20:4/0:0)	LPE(20:4/0:0)	1-O-arachidonoyl-sn-glycero-3-phosphoethanolamine	Lysophosphatidylethanolamine(20:4)	PE(20:4(5Z,8Z,11Z,14Z)/0:0)	PE(20:4/0:0)	(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	LysoPE(20:4)	LPE(20:4)	InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h6-7,9-10,12-13,15-16,24,27H,2-5,8,11,14,17-23,26H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1	ROPRRXYVXLDXQO-XSQXPFHXSA-N		chebi:29017	chebi:64569		hmdb	HMDB11517;	;formula	C25H44NO7P;	;lipid_maps_instance	LMGP02050009
chebi:110664				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C23H34N4O5S2/c1-6-34(29,30)25-18-7-8-20-19(11-18)23(28)26(4)13-21(31-5)16(2)12-27(17(3)15-32-20)14-22-24-9-10-33-22/h7-11,16-17,21,25H,6,12-15H2,1-5H3/t16-,17+,21-/m1/s1	510.673	NVAZGCBIIWIDIP-LLGFUMIMSA-N	C23H34N4O5S2	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C		chebi:24995		lincs	LSM-22109;	;formula	C23H34N4O5S2
chebi:61429				dGTP(4-)		503.14930	2'-deoxyguanosine 5'-triphosphate tetraanion	C10H12N5O13P3	dGTP	2'-deoxyguanosine 5'-triphosphate	dGTP tetraanion	InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-4/t4-,5+,6+/m0/s1	2'-deoxyguanosine 5'-triphosphate(4-)	Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1	HAAZLUGHYHWQIW-KVQBGUIXSA-J				metacyc	DGTP;	;pmid	11562994;	;formula	C10H12N5O13P3;	;reaxys	8956855
chebi:9837				UDP-N-acetyl-alpha-muramoyl-L-alanyl-D-alpha-glutamyl-L-lysine		InChI=1S/C34H55N7O24P2/c1-14(28(50)38-17(7-8-22(45)46)30(52)39-18(32(53)54)6-4-5-10-35)36-29(51)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,51)(H,37,43)(H,38,50)(H,39,52)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/t14-,15+,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33+/m0/s1	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O	UDP-N-acetylmuramoyl-L-alanyl-alpha-D-glutamyl-L-lysine	RLNOPSGEZLGFAH-BSIIKIOPSA-N	C34H55N7O24P2	1007.78080	UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysine		chebi:28289		kegg	C04700;	;formula	C34H55N7O24P2
chebi:128701				1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-(propan-2-ylamino)methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C25H41N5O5	InChI=1S/C25H41N5O5/c1-15(2)26-24(33)28-20-8-9-21-19(10-20)11-23(32)30(18(6)14-31)12-17(5)22(35-21)13-29(7)25(34)27-16(3)4/h8-10,15-18,22,31H,11-14H2,1-7H3,(H,27,34)(H2,26,28,33)/t17-,18+,22+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	491.625	QUOXJXBRTLYMMS-FGSXEWAUSA-N		chebi:35618		lincs	LSM-40255;	;formula	C25H41N5O5
chebi:113784				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		601.734	CCYKTEMVMBOJBS-NPPPIGHJSA-N	C35H43N3O6	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	InChI=1S/C35H43N3O6/c1-24-20-38(25(2)23-39)35(41)30-10-7-11-31(36-34(40)27-16-18-42-19-17-27)33(30)44-32(24)22-37(3)21-26-12-14-29(15-13-26)43-28-8-5-4-6-9-28/h4-15,24-25,27,32,39H,16-23H2,1-3H3,(H,36,40)/t24-,25+,32+/m1/s1		chebi:35618		lincs	LSM-25216;	;formula	C35H43N3O6
chebi:4249				D-tagatopyranose		OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O	LKDRXBCSQODPBY-OEXCPVAWSA-N	180.15588	InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1	D-tagatopyranose	C6H12O6	lyxo-Hexulose	D-Tagatose		chebi:16443		beilstein	5730129;	;cas	87-81-0;	;kegg	C00795;	;formula	C6H12O6
chebi:566519				3,4,5-trimethoxycinnamic acid		238.23660	TMCA	YTFVRYKNXDADBI-UHFFFAOYSA-N	3-(3,4,5-trimethoxyphenyl)acrylic acid	C12H14O5	3-(3,4,5-Trimethoxyphenyl)-2-propenoic acid	[H]C(=Cc1cc(OC)c(OC)c(OC)c1)C(O)=O	O-Methylsinapic acid	3,4,5-Trimethoxyphenylacrylic acid	InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)		chebi:61407		beilstein	1537834;	;lincs	LSM-25612;	;formula	C12H14O5;	;cas	90-50-6;	;reaxys	1537834;	;pmid	8911701	3377143	25445378
chebi:119966				[1-[[1-(5-chloro-2-pyridinyl)-2-pyrrolyl]methyl]-3-piperidinyl]-(2,4-dimethoxyphenyl)methanone		InChI=1S/C24H26ClN3O3/c1-30-20-8-9-21(22(13-20)31-2)24(29)17-5-3-11-27(15-17)16-19-6-4-12-28(19)23-10-7-18(25)14-26-23/h4,6-10,12-14,17H,3,5,11,15-16H2,1-2H3	COC1=CC(=C(C=C1)C(=O)C2CCCN(C2)CC3=CC=CN3C4=NC=C(C=C4)Cl)OC	C24H26ClN3O3	439.935	VMPRULWEVWCPNB-UHFFFAOYSA-N		chebi:76224		lincs	LSM-31409;	;formula	C24H26ClN3O3
chebi:28914		chebi:18990	chebi:589		1-acyl-sn-glycero-3-phospho-D-myo-inositol		1-{[{[(2R)-3-(acyloxy)-2-hydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1D-myo-inositol	361.21650	C10H18O12PR	1-Acyl-sn-glycero-3-phosphoinositol	[H][C@@](O)(COC([*])=O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O		chebi:16617		kegg	C03819;	;formula	C10H18O12PR
chebi:102937				2-[(2R,4aR,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-phenylphenyl)methyl]acetamide		CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	563.667	IPBHQWGLWRAHKP-INOCPDNRSA-N	InChI=1S/C30H33N3O6S/c1-33-26-14-13-24(17-29(34)31-18-20-8-10-22(11-9-20)21-6-4-3-5-7-21)39-28(26)19-38-27-15-12-23(32-40(2,36)37)16-25(27)30(33)35/h3-12,15-16,24,26,28,32H,13-14,17-19H2,1-2H3,(H,31,34)/t24-,26-,28+/m1/s1	C30H33N3O6S				lincs	LSM-14283;	;formula	C30H33N3O6S
chebi:84563		chebi:86185		1-[(9Z,12Z)-octadecadienoyl]-2-[(5Z,8Z,11Z,14Z)-icosatetraenoyl]-sn-glycero-3-phosphocholine		PC(18:2w6/20:4w6)	GPCho(18:2w6/20:4w6)	1-linoleoyl-2-arachidonoyl-GPC	PC(18:2/20:4)	Phosphatidylcholine(18:2/20:4)	1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)	(2R)-2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy}-3-{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	GPC(18:2/20:4n6)	GPCho(18:2/20:4)	1-(9Z,12Z-octadecadienoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine	806.105	ZZSZQATYGVHNLZ-PUMLCSCDSA-N	C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC	Phosphatidylcholine(18:2w6/20:4w6)	PC(18:2n6/20:4n6)	Phosphatidylcholine(18:2n6/20:4n6)	GPCho(18:2n6/20:4n6)	(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	PC(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))	InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-25,27,31,33,44H,6-13,18-19,23,26,28-30,32,34-43H2,1-5H3/b16-14-,17-15-,22-20-,24-21-,27-25-,33-31-/t44-/m1/s1	C46H80NO8P		chebi:64519		hmdb	HMDB08147;	;formula	806.105	C46H80NO8P;	;lipid_maps_instance	LMGP01010943
chebi:313639				profenamine		CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12	CDOZDBSBBXSXLB-UHFFFAOYSA-N	profenaminum	2-diethylamino-1-propyl-N-dibenzoparathiazine	InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3	ethopropazine	N,N-diethyl-1-(10H-phenothiazin-10-yl)-2-propanamine	10-[2-(diethylamino)-2-methylethyl]phenothiazine	10-[2-(diethylamino)-1-propyl]phenothiazine	10-[2-(diethylamino)propyl]phenothiazine	10-(2-diethylaminopropyl)phenothiazine	profenamine	profenamina	C19H24N2S	312.47200	N,N-diethyl-alpha-methyl-10H-phenothiazine-10-ethanamine	N,N-diethyl-1-(10H-phenothiazin-10-yl)propan-2-amine				wikipedia	Ethopropazine;	;lincs	LSM-1342;	;kegg	D08426;	;hmdb	HMDB14536;	;formula	C19H24N2S;	;drugbank	DB00392;	;cas	522-00-9;	;patent	US2607773;	;pmid	17459789	6539933;	;reaxys	89828
chebi:82400				Benzo[a]fluoranthene		OQDXASJSCOTNQS-UHFFFAOYSA-N	InChI=1S/C20H12/c1-2-8-15-13(6-1)12-14-7-5-11-17-16-9-3-4-10-18(16)20(15)19(14)17/h1-12H	c1ccc-2c(c1)-c1cccc3cc4ccccc4c-2c13	252.30930	C20H12				cas	203-33-8;	;kegg	C19341;	;formula	C20H12
chebi:75302				1-palmitoyl-2-capryloyl-sn-glycero-3-phosphocholine		InChI=1S/C32H64NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-21-22-24-31(34)38-28-30(41-32(35)25-23-20-11-9-7-2)29-40-42(36,37)39-27-26-33(3,4)5/h30H,6-29H2,1-5H3/t30-/m1/s1	C32H64NO8P	BIKOKUIYZRORTR-SSEXGKCCSA-N	1-hexadecanoyl-2-octanoyl-sn-phosphatidylcholine	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC	621.82620	PC(16:0/8:0)	1-hexadecanoyl-2-octanoyl-sn-glycero-3-phosphocholine	(2R)-3-(hexadecanoyloxy)-2-(octanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate		chebi:85564	chebi:87657		reaxys	4051346;	;formula	C32H64NO8P
chebi:7567				nigakihemiacetal A		(11alpha,12beta)-11,13,16-trihydroxy-2,12-dimethoxypicras-2-en-1-one	InChI=1S/C22H34O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,10-11,13-17,19,23-24,26H,8-9H2,1-6H3/t10-,11+,13-,14-,15?,16+,17-,19-,20+,21-,22+/m1/s1	POGHHDUAPIJTLG-XWNOXRIFSA-N	410.50120	[H][C@]12C[C@@]3([H])[C@H](C)C=C(OC)C(=O)[C@]3(C)[C@@]3([H])[C@H](O)[C@@H](OC)[C@@](C)(O)[C@]([H])(CC(O)O1)[C@]23C	C22H34O7		chebi:38131		cas	30248-05-6;	;kegg	C08772;	;knapsack	C00003721;	;formula	C22H34O7;	;reaxys	1665802
chebi:28009		chebi:21579	chebi:44166	chebi:7169	chebi:7140		N-acetyl-beta-D-glucosamine		2-acetamido-2-deoxy-beta-D-glucopyranose	N-Acetyl-D-glucosamine	InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1	Acetylglucosamine	2-Acetylamino-2-deoxy-D-glucose	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	N-acetylglucosamine	GlcNAc-beta	221.20780	2-acetamido-2-deoxyhexopyranose	N-acetyl-beta-D-glucosamine	OVRNDRQMDRJTHS-FMDGEEDCSA-N	C8H15NO6	betaGlcNAc	N-Acetyl-beta-D-glucosamine	2-Acetamido-2-deoxy-D-glucose		chebi:506227		cas	7512-17-6;	;pdbechem	NAG;	;kegg	C03878;	;formula	C8H15NO6;	;gmelin	721281;	;beilstein	1247660;	;pdb	2Q86	2FIK;	;pmid	15692805	25568069	17991151	7521740	19443021	16537470	18295796;	;reaxys	1247660
chebi:108331				1-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea		C23H27FN4O3	CN(C)CCCN(CC1=CC2=C(C=CC(=C2)OC)NC1=O)C(=O)NC3=CC=C(C=C3)F	426.485	InChI=1S/C23H27FN4O3/c1-27(2)11-4-12-28(23(30)25-19-7-5-18(24)6-8-19)15-17-13-16-14-20(31-3)9-10-21(16)26-22(17)29/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,25,30)(H,26,29)	BRCYHVMNAQBSJX-UHFFFAOYSA-N				lincs	LSM-19707;	;formula	C23H27FN4O3
chebi:132674				phosphatidylethanolamine P-38:5		C(OC[C@H](COP(OCC[NH3+])(=O)[O-])OC(*)=O)=C*	Phosphatidylethanolamine(P-38:5)	PE P-38:5	PE(P-38:5)	267.173	C43H76NO7P		chebi:17476		formula	C43H76NO7P
chebi:71586				(3E,5Z)-tetradecadienoyl-CoA(4-)		CCCCCCCC\\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	megatomoyl-CoA(4-)	(3E,5Z)-tetradecadienoyl-CoA	QADUDNMSWUFMGZ-ROGIYNEGSA-J	(3E,5Z)-tetradeca-3,5-dienoyl-CoA(4-)	InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-14,22-24,28-30,34,45-46H,4-10,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b12-11-,14-13+/t24-,28-,29-,30+,34-/m1/s1	3-trans,5-cis-tetradecadienoyl-CoA(4-)	megatomoyl-coenzyme A(4-)	(3E,5Z)-tetradecadienoyl-coenzyme A(4-)	(3E,5Z)-tetradeca-3,5-dienoyl-coenzyme A(4-)	3-trans,5-cis-tetradecadienoyl-coenzyme A(4-)	C35H54N7O17P3S	969.82600	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3E,5Z)-tetradeca-3,5-dienoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}		chebi:85110	chebi:77330		metacyc	CPD0-1158;	;formula	C35H54N7O17P3S
chebi:108378				5-(2,4-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-2H-pyrrolo[3,4-d]isoxazole-3,3-dicarboxylic acid dimethyl ester		COC(=O)C1(C2C(C(=O)N(C2=O)C3=C(C=C(C=C3)Cl)Cl)ON1)C(=O)OC	C15H12Cl2N2O7	FKSFAHWMBVHZTP-UHFFFAOYSA-N	InChI=1S/C15H12Cl2N2O7/c1-24-13(22)15(14(23)25-2)9-10(26-18-15)12(21)19(11(9)20)8-4-3-6(16)5-7(8)17/h3-5,9-10,18H,1-2H3	403.171				lincs	LSM-19754;	;formula	C15H12Cl2N2O7
chebi:50898				enanthate ester		heptanoate ester	enanthate ester	heptanoate esters	enanthate esters		chebi:35748		
chebi:62714				Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d20:0/24:0)		(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate	C62H121NO24P2	M(IP)2C-A	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC	mannose-(inositol-P)2-ceramide-D	InChI=1S/C62H121NO24P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-46(65)63-43(44(64)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)41-82-88(78,79)87-61-57(76)53(72)52(71)56(75)60(61)85-62-58(77)48(67)47(66)45(84-62)42-83-89(80,81)86-59-54(73)50(69)49(68)51(70)55(59)74/h43-45,47-62,64,66-77H,3-42H2,1-2H3,(H,63,65)(H,78,79)(H,80,81)/t43-,44+,45+,47+,48-,49-,50-,51+,52+,53+,54+,55+,56-,57+,58-,59-,60+,61+,62?/m0/s1	1326.56400	XNKHQBZIVSBNCA-AXTQDXTKSA-N	1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl hydrogen phosphate]	M(IP)2C-1		chebi:62682		formula	C62H121NO24P2
chebi:113524				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C24H34F3N5O3/c1-17-12-31(18(2)15-33)23(34)9-6-10-32-20(11-28-29-32)16-35-22(17)14-30(3)13-19-7-4-5-8-21(19)24(25,26)27/h4-5,7-8,11,17-18,22,33H,6,9-10,12-16H2,1-3H3/t17-,18-,22-/m0/s1	C24H34F3N5O3	497.555	QZCZRKJJOTUXQW-SPEDKVCISA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)[C@@H](C)CO		chebi:24995		lincs	LSM-24931;	;formula	C24H34F3N5O3
chebi:15718		chebi:19291	chebi:11406	chebi:861		2,3',4,6-tetrahydroxybenzophenone		InChI=1S/C13H10O5/c14-8-3-1-2-7(4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H	C13H10O5	2,3',4,6-Tetrahydroxybenzophenone	QWRYPHZJTWQLFX-UHFFFAOYSA-N	(3-hydroxyphenyl)(2,4,6-trihydroxyphenyl)methanone	Oc1cccc(c1)C(=O)c1c(O)cc(O)cc1O	246.21550		chebi:24677		kegg	C06355;	;formula	C13H10O5
chebi:83299				4-dodecyl-2,5-dimethylmorpholine		CCCCCCCCCCCCN1CC(C)OCC1C	InChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-18(3)20-16-17(19)2/h17-18H,4-16H2,1-3H3	ZFZYQMQYEVIHMY-UHFFFAOYSA-N	C18H37NO	283.49250	2,5-dimethyl-4-dodecylmorpholine	4-dodecyl-2,5-dimethylmorpholine	N-dodecyl-2,5-dimethylmorpholine				formula	C18H37NO
chebi:70916				N-tricosenoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		C45H89N2O6P	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	15-methyl-N-tricosenoylhexadecasphing-4-enine-1-phosphocholine		chebi:70775		formula	C45H89N2O6P
chebi:71844				phosphatidylethanolamine O-34:5 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	phosphatidylethanolamine(O-34:5)	PE(O-34:5)	695.9494	PE O-34:5	C39H70NO7P		chebi:68488		formula	C39H70NO7P
chebi:126753				(1S)-N-cyclohexyl-1-(hydroxymethyl)-7-methoxy-1',9-dimethyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		VCUNUYLSVMARMQ-JOCHJYFZSA-N	InChI=1S/C26H38N4O3/c1-28-13-11-26(12-14-28)17-30(25(32)27-18-7-5-4-6-8-18)22(16-31)24-23(26)20-10-9-19(33-3)15-21(20)29(24)2/h9-10,15,18,22,31H,4-8,11-14,16-17H2,1-3H3,(H,27,32)/t22-/m1/s1	C26H38N4O3	CN1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)NC5CCCCC5	454.606				lincs	LSM-38316;	;formula	C26H38N4O3
chebi:62269				N-glycoloyl-alpha-neuraminic acid		Neu5Gcalpha	3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid	C11H19NO10	FDJKUWYYUZCUJX-VTERZIIISA-N	[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O)[C@H](O)[C@H](O)CO	Neu5Gca	InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11+/m0/s1	325.26930		chebi:16498		pmid	21496117	19443021	18669916;	;formula	C11H19NO10
chebi:98565				methyl 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate		HDTRYUIMSWCRLO-ZOBORPQBSA-N	403.452	CN1C=C(N=C1)S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)OC)O	C16H25N3O7S	InChI=1S/C16H25N3O7S/c1-18-7-15(17-10-18)27(22,23)19-6-11(20)8-25-9-14-13(19)4-3-12(26-14)5-16(21)24-2/h7,10-14,20H,3-6,8-9H2,1-2H3/t11-,12+,13+,14-/m1/s1		chebi:38307		lincs	LSM-9944;	;formula	C16H25N3O7S
chebi:49728		chebi:48067	chebi:49724		beta-D-mannose 6-phosphate		beta-D-mannopyranose 6-(dihydrogen phosphate)	6-O-phosphono-beta-D-mannopyranose	260.13578	C6H13O9P	InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1	NBSCHQHZLSJFNQ-RWOPYEJCSA-N	O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O		chebi:48066		beilstein	2334883;	;pdbechem	M6D;	;reaxys	2334883;	;formula	C6H13O9P	260.13578
chebi:97722				LSM-9101		InChI=1S/C29H41N3O4/c1-19(2)22(5)30-29(35)31(6)16-27-20(3)15-32(21(4)17-33)28(34)26-14-10-9-13-25(26)24-12-8-7-11-23(24)18-36-27/h7-14,19-22,27,33H,15-18H2,1-6H3,(H,30,35)/t20-,21-,22+,27+/m0/s1	RFSXMDVZFWHRJB-HCUOBIAZSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@H](C)C(C)C)[C@@H](C)CO	C29H41N3O4	495.655				lincs	LSM-9101;	;formula	C29H41N3O4
chebi:90869				validamycin A(1+)		[C@@H]1([C@@H]([C@H]([C@H](C=C1CO)[NH2+][C@@H]2[C@@H]([C@H]([C@@H]([C@H](C2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O	validamycin A	JARYYMUOCXVXNK-CSLFJTBJSA-O	C20H36NO13	(1S,4R,5S,6S)-N-[(1S,2S,3R,4R,5R)-4-(beta-D-glucopyranosyloxy)-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-aminium	InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/p+1/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1	498.500				pmid	22521597	9813313	6548220	5549382	22036231	3269390	25102722	25060680	18943474	22481376	3570986	25236210	9242988	23340099	20952185	23295203;	;formula	C20H36NO13;	;metacyc	VALIDAMYCIN-A
chebi:130899				LSM-42448		InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21+,22-,23-/m0/s1	KBGVHZBKJITMSF-ZHIWGVNJSA-N	C25H35N3O6	C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C)OC	473.563		chebi:24995		lincs	LSM-42448;	;formula	C25H35N3O6
chebi:62840				1-lauroyl-sn-glycerol 3-phosphate		1-O-lauroyl-sn-glycerol 3-phosphate	1-dodecanoyl-sn-glycerol 3-phosphate	CCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O	LPA(12:0/0:0)	(2R)-2-hydroxy-3-(phosphonooxy)propyl laurate	InChI=1S/C15H31O7P/c1-2-3-4-5-6-7-8-9-10-11-15(17)21-12-14(16)13-22-23(18,19)20/h14,16H,2-13H2,1H3,(H2,18,19,20)/t14-/m1/s1	1-dodecanoyl-2-lyso-sn-glycerol 3-phosphatidic acid	C15H31O7P	STTKJLVEXMKLNA-CQSZACIVSA-N	(2R)-2-hydroxy-3-(phosphonooxy)propyl dodecanoate	PA(12:0/0:0)	1-dodecanoyl-glycero-3-phosphate	1-lauroyl-2-lyso-sn-glycerol 3-phosphatidic acid	1-O-dodecanoyl-sn-glycerol 3-phosphate	354.37620		chebi:16975	chebi:87659		pmid	21392506;	;formula	C15H31O7P;	;lipid_maps_instance	LMGP10050015
chebi:86405				5'''-methyl chlorobiocin-like antibiotic		C14H20NO6	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](O*)OC1(C)C	298.31170				pmid	12898629;	;formula	C14H20NO6
chebi:117695				1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		604.781	InChI=1S/C35H48N4O5/c1-24-21-39(25(2)23-40)34(41)30-20-28(37(4)5)17-18-32(30)44-26(3)12-9-10-19-43-33(24)22-38(6)35(42)36-31-16-11-14-27-13-7-8-15-29(27)31/h7-8,11,13-18,20,24-26,33,40H,9-10,12,19,21-23H2,1-6H3,(H,36,42)/t24-,25+,26-,33+/m1/s1	UBYZDEGPUXBRQE-PIMCHDTMSA-N	C35H48N4O5	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43		chebi:24995		lincs	LSM-29144;	;formula	C35H48N4O5
chebi:60723				dimyristoyl phosphatidylglycerol		InChI=1S/C34H67O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,39,40)/t31-,32+/m0/s1	C14:0 PG	C14:0 phosphatidylglycerol	[H][C@@](COP(O)(=O)OC[C@@](COC(=O)CCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCC)[H])(CO)O	Dimyristoylphosphatidylglycerol	BPHQZTVXXXJVHI-AJQTZOPKSA-N	666.865	(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-(tetradecanoyloxy)propyl tetradecanoate	PG(14:0/14:0)	C34H67O10P		chebi:17517		cas	61361-72-6;	;pmid	1694860;	;reaxys	6622861;	;formula	C34H67O10P;	;lipid_maps_instance	LMGP04010005
chebi:28566		chebi:6327	chebi:21426		L-xylulose 1-phosphate		L-xylulose 1-(dihydrogen phosphate)	InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5-7,9H,1-2H2,(H2,10,11,12)/t3-,5+/m0/s1	1-O-phosphono-L-xylulose	OC[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O	L-Xylulose 1-phosphate	230.10980	C5H11O8P	NBOCCPQHBPGYCX-WVZVXSGGSA-N				kegg	C06441;	;formula	C5H11O8P
chebi:81069				Acetylshikonin		CC(=O)OC(CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3	C18H18O6	330.33190	WNFXUXZJJKTDOZ-UHFFFAOYSA-N		chebi:47622	chebi:132157		cas	24502-78-1;	;kegg	C17413;	;formula	C18H18O6
chebi:18075		chebi:46061	chebi:10500	chebi:26998	chebi:14077		dTDP		thymidine 5'-(trihydrogen diphosphate)	Deoxythymidine 5'-diphosphate	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O	UJLXYODCHAELLY-XLPZGREQSA-N	thymidine 5'-diphosphate	C10H16N2O11P2	thymidine 5'-pyrophosphate	dTDP	InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1	deoxy-TDP	2'-deoxyribosylthymine 5'-(trihydrogen diphosphate)	THYMIDINE-5'- DIPHOSPHATE	402.18844		chebi:37037		wikipedia	Thymidine_diphosphate;	;cas	491-97-4;	;pdbechem	TYD;	;kegg	C00363;	;hmdb	HMDB01274;	;formula	C10H16N2O11P2;	;beilstein	64132;	;drugbank	DB03103;	;pmid	20065942	23394555;	;knapsack	C00019696;	;metacyc	TDP
chebi:41941		chebi:1386	chebi:41936		(3,4-dihydroxyphenyl)acetic acid		168.14672	CFFZDZCDUFSOFZ-UHFFFAOYSA-N	homoprotocatechuic acid	2-(3,4-DIHYDROXYPHENYL)ACETIC ACID	InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)	dopacetic acid	3,4-Dihydroxyphenylacetic acid	(3,4-dihydroxyphenyl)acetic acid	3,4-dihydroxyphenylacetic acid	3,4-Dihydroxyphenyl acetic acid	C8H8O4	OC(=O)Cc1ccc(O)c(O)c1		chebi:61409		wikipedia	DOPAC;	;beilstein	2211017;	;pdbechem	DHY;	;kegg	C01161;	;hmdb	HMDB01336;	;gmelin	874810;	;formula	168.14672	C8H8O4;	;cas	102-32-9;	;drugbank	DB01702;	;reaxys	2211017;	;pmid	15862791	4420192	11868042	18706927	15212971	11251641	19191673	22770225	11681538
chebi:118272				2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(1-methyl-4-imidazolyl)sulfonylamino]-2-oxanyl]-N-(4-phenylphenyl)acetamide		FWLXELJMTMEYKB-FDFHNCONSA-N	484.570	InChI=1S/C24H28N4O5S/c1-28-14-24(25-16-28)34(31,32)27-21-12-11-20(33-22(21)15-29)13-23(30)26-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,14,16,20-22,27,29H,11-13,15H2,1H3,(H,26,30)/t20-,21-,22+/m0/s1	C24H28N4O5S	CN1C=C(N=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4				lincs	LSM-29721;	;formula	C24H28N4O5S
chebi:62356				beta-D-Glcp-(1->2)-alpha-D-Manp		HIWPGCMGAMJNRG-AUBCXCFLSA-N	C12H22O11	beta-D-Glc-(1->2)-alpha-D-Man	beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranose	OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	betaGlc(1->2)alphaMan	InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10+,11+,12+/m1/s1	342.29650	beta-D-glucosyl-(1->2)-alpha-D-mannose	2-O-beta-D-glucopyranosyl-alpha-D-mannopyranose				reaxys	1625924;	;formula	C12H22O11
chebi:91215				1H-[1,2,4]oxadiazolo[4,3-a]quinoxalin-1-one		C9H5N3O2	187.155	1H-[1,2,4]oxadiazolo[4,3-a]quinoxalin-1-one	InChI=1S/C9H5N3O2/c13-9-12-7-4-2-1-3-6(7)10-5-8(12)11-14-9/h1-5H	LZMHWZHOZLVYDL-UHFFFAOYSA-N	ODQ	N12C3=C(N=CC1=NOC2=O)C=CC=C3				lincs	LSM-2568;	;pmid	26510967	26764324	25023422	26619941	26732984;	;formula	C9H5N3O2;	;reaxys	1109587
chebi:105895				N-(5-chloro-2-hydroxyphenyl)-1,3-dimethyl-2-oxo-5-benzimidazolesulfonamide		CN1C2=C(C=C(C=C2)S(=O)(=O)NC3=C(C=CC(=C3)Cl)O)N(C1=O)C	InChI=1S/C15H14ClN3O4S/c1-18-12-5-4-10(8-13(12)19(2)15(18)21)24(22,23)17-11-7-9(16)3-6-14(11)20/h3-8,17,20H,1-2H3	C15H14ClN3O4S	WSYGBZKFYNPOSI-UHFFFAOYSA-N	367.809		chebi:35358		lincs	LSM-17256;	;formula	C15H14ClN3O4S
chebi:111087				1-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		590.754	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C	InChI=1S/C34H46N4O5/c1-23-20-38(24(2)22-39)33(40)29-19-27(35-34(41)36-30-15-10-13-26-12-6-7-14-28(26)30)16-17-31(29)43-25(3)11-8-9-18-42-32(23)21-37(4)5/h6-7,10,12-17,19,23-25,32,39H,8-9,11,18,20-22H2,1-5H3,(H2,35,36,41)/t23-,24-,25+,32+/m1/s1	C34H46N4O5	HBVPERRGRWZCML-JORVKCOGSA-N		chebi:24995		lincs	LSM-22530;	;formula	C34H46N4O5
chebi:67707				Talaperoxide B		KLVLZPYIONMIPB-GVAFMPQTSA-N	296.35880	(1R,6R,9S,10S)-2,2,6-Trimethyl-5-oxo-7,8-dioxatricyclo[7.3.1.0(1,6)]tridec-10-yl acetate	C16H24O5	InChI=1S/C16H24O5/c1-10(17)19-11-5-8-16-9-12(11)20-21-15(16,4)13(18)6-7-14(16,2)3/h11-12H,5-9H2,1-4H3/t11-,12-,15-,16+/m0/s1	CC(=O)O[C@H]1CC[C@]23C[C@@H]1OO[C@@]2(C)C(=O)CCC3(C)C		chebi:23482		pmid	21545109;	;formula	C16H24O5
chebi:104923				1-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone		InChI=1S/C17H19N3O4/c1-5-8-19-12(3)9-14(13(19)4)15(21)10-24-16-7-6-11(2)18-17(16)20(22)23/h5-7,9H,1,8,10H2,2-4H3	UIQMPVFCYITWMX-UHFFFAOYSA-N	C17H19N3O4	329.351	CC1=NC(=C(C=C1)OCC(=O)C2=C(N(C(=C2)C)CC=C)C)[N+](=O)[O-]				lincs	LSM-16286;	;formula	C17H19N3O4
chebi:92921				2-(4-chlorophenyl)-1,2-benzothiazol-3-one		261.728	C13H8ClNOS	XZZLYYYXSWYYKL-UHFFFAOYSA-N	InChI=1S/C13H8ClNOS/c14-9-5-7-10(8-6-9)15-13(16)11-3-1-2-4-12(11)17-15/h1-8H	C1=CC=C2C(=C1)C(=O)N(S2)C3=CC=C(C=C3)Cl				lincs	LSM-3168;	;formula	C13H8ClNOS
chebi:6698		chebi:43819	chebi:65005		(-)-matairesinol		358.38510	3R,4R-Bis((4-hydroxy-3-methoxyphenyl)methyl)dihydro-2(3H)-furanone	C20H22O6	(-)-matairesinol	Artigenin congener	MATGKVZWFZHCLI-LSDHHAIUSA-N	InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1	COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O	Matairesinol	(3R,4R)-3,4-bis(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one		chebi:37581		wikipedia	Matairesinol;	;metacyc	CPD-8912;	;pdbechem	MAX;	;kegg	C10682;	;formula	358.38510	C20H22O6;	;cas	580-72-3;	;drugbank	DB04200;	;pmid	21315909	22646817	21736835	22396124	22113872	22037685	21597179	20734328	19935713	15653677	22483751	21522091;	;knapsack	C00000606;	;reaxys	93883
chebi:66812				ochrocarpin B		LCBIHGVAJHDTOY-UHFFFAOYSA-N	420.45450	C25H24O6	InChI=1S/C25H24O6/c1-13(2)10-17(26)21-22(28)20-15(14-8-6-5-7-9-14)12-19(27)31-23(20)16-11-18(25(3,4)29)30-24(16)21/h5-9,11-13,28-29H,10H2,1-4H3	5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-2H-furo[2,3-h]chromen-2-one	CC(C)CC(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)O)-c1ccccc1	5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(3-methyl-1-oxobutyl)-4-phenyl-H-furo[2',3':5,6]benzo[1,2-b]pyran-2-one		chebi:26878		reaxys	9296915;	;formula	C25H24O6;	;pmid	12141854
chebi:66639				NP-101A		178.18790	N-acetylanthranilamide	2-(acetylamino)benzamide	WFKPHYKFAOXUTI-UHFFFAOYSA-N	CC(=O)Nc1ccccc1C(N)=O	InChI=1S/C9H10N2O2/c1-6(12)11-8-5-3-2-4-7(8)9(10)13/h2-5H,1H3,(H2,10,13)(H,11,12)	2-acetamidobenzamide	2'-carbamoylacetanilide	N-acetyl-anthranilic acid amide	o-acetamidobenzamide	C9H10N2O2	Acetanilide, 2'-carbamoyl- (6CI,8CI)		chebi:22160	chebi:22702		cas	33809-77-7;	;pmid	8784436;	;formula	C9H10N2O2;	;reaxys	2210851
chebi:129871				4-(dimethylamino)-N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C32H50N4O7S2/c1-23-20-36(24(2)22-37)32(39)27-19-26(33-45(40,41)31-13-10-18-44-31)14-15-28(27)43-25(3)11-7-8-17-42-29(23)21-35(6)30(38)12-9-16-34(4)5/h10,13-15,18-19,23-25,29,33,37H,7-9,11-12,16-17,20-22H2,1-6H3/t23-,24+,25+,29+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	C32H50N4O7S2	666.895	YRAOJEGTHQJVGH-SGDZTBBFSA-N		chebi:24995		lincs	LSM-41422;	;formula	C32H50N4O7S2
chebi:78881				1-(alk-1-enyl)-glycero-3-phospho-L-serine(1-)		C8H14NO8PR	[NH3+][C@@H](COP([O-])(=O)OCC(O)COC=C[*])C([O-])=O		chebi:78880		formula	C8H14NO8PR
chebi:67941				1-oxo-3beta,23-dihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopyranoside		C36H56O10	InChI=1S/C36H56O10/c1-31(2)11-13-36(30(44)46-29-28(43)27(42)26(41)21(17-37)45-29)14-12-33(4)19(20(36)16-31)7-8-23-34(33,5)10-9-22-32(3,18-38)24(39)15-25(40)35(22,23)6/h7,20-24,26-29,37-39,41-43H,8-18H2,1-6H3/t20-,21+,22-,23-,24-,26+,27-,28+,29-,32-,33+,34+,35-,36-/m0/s1	648.82380	1-O-[3beta,23-dihydroxy-1,28-dioxoolean-12-en-28-yl]-beta-D-glucopyranose	WDPGVNDSNNDCOT-CRIWHUKNSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(CO)[C@@H](O)CC(=O)[C@]43C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O		chebi:33308	chebi:36130	chebi:22798		reaxys	21448539;	;formula	C36H56O10;	;pmid	21309591
chebi:34282				2-Hydroxy-4-hydroxymethylbenzalpyruvate		OCc1ccc(\\C=C/C(=O)C(O)=O)c(O)c1	2-Hydroxy-4-hydroxymethylbenzalpyruvate	222.195	C11H10O5	InChI=1S/C11H10O5/c12-6-7-1-2-8(10(14)5-7)3-4-9(13)11(15)16/h1-5,12,14H,6H2,(H,15,16)/b4-3-	OQOCDFNWSBHKBA-ARJAWSKDSA-N		chebi:24689		kegg	C14107;	;formula	C11H10O5
chebi:63606				(6S)-5-formyltetrahydrofolic acid		473.43930	levoleucovorin	(6S)-5-Formyl-5,6,7,8-tetrahydrofolic acid	InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1	C20H23N7O7	Levofolinic acid	N-[4-({[(6S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid	(6S)-Leucovorin	L-Folinic acid	Citrovorum factor	(S)-Leucovorin	Levofolene	(6S)-Folinic acid	[H]C(=O)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12	VVIAGPKUTFNRDU-STQMWFEESA-N	N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid		chebi:15640		cas	68538-85-2;	;pdbechem	FOZ;	;pmid	11748463	12427152	7777248	18343754	20399639	21907007	22055112	21239357	19712610	18593999	8404828	11135086	20204366;	;formula	C20H23N7O7;	;reaxys	101690
chebi:76846				7-deoxyloganetate		C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C([O-])=O	(1S,4aS,7S,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate	C10H13O4	7-deoxyloganetate	197.20840	DKGYTSKPMLWLEI-FIZOKRMRSA-M	InChI=1S/C10H14O4/c1-5-2-3-6-7(9(11)12)4-14-10(13)8(5)6/h4-6,8,10,13H,2-3H2,1H3,(H,11,12)/p-1/t5-,6+,8+,10+/m0/s1		chebi:35757		metacyc	CPD-9980;	;formula	C10H13O4;	;pmid	24104568
chebi:52114				N,N'-Bis(2-(dimethylamino)ethyl)-9,10-anthracenebis(methylamine)		378.55360	CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12	N(1),N(1)'-(anthracene-9,10-diyldimethanediyl)bis(N(2),N(2)-dimethylethane-1,2-diamine)	InChI=1S/C24H34N4/c1-27(2)15-13-25-17-23-19-9-5-7-11-21(19)24(18-26-14-16-28(3)4)22-12-8-6-10-20(22)23/h5-12,25-26H,13-18H2,1-4H3	C24H34N4	NQNIIYOBGWAPDR-UHFFFAOYSA-N				beilstein	3629218;	;cas	108365-87-3;	;formula	C24H34N4
chebi:119002				2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		411.495	C23H29N3O4	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3	YNMAXJORQBUKHH-ZXNZYJFHSA-N	InChI=1S/C23H29N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-9,12,16,19-21,27H,10-11,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19+,20+,21-/m0/s1				lincs	LSM-30451;	;formula	C23H29N3O4
chebi:98747				1-[(4S,7R,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C	C28H37FN4O5	528.617	IESMZGXEKVWDTA-HHJKRLRDSA-N	InChI=1S/C28H37FN4O5/c1-6-13-30-28(36)31-20-11-12-24-22(14-20)26(34)32(4)16-25(37-5)18(2)15-33(19(3)17-38-24)27(35)21-9-7-8-10-23(21)29/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H2,30,31,36)/t18-,19+,25-/m1/s1		chebi:24995		lincs	LSM-10126;	;formula	C28H37FN4O5
chebi:58514				N(2)-succinyl-L-ornithinate(1-)		VWXQFHJBQHTHMK-LURJTMIESA-M	231.22580	InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-/m0/s1	(2S)-5-ammonio-2-[(3-carboxylatopropanoyl)amino]pentanoate	[NH3+]CCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O	C9H15N2O5		chebi:59874	chebi:35695		formula	C9H15N2O5
chebi:51825				ATTO 610-2		C25H31ClN2O6	490.97622	ATTO 610 free acid	SLQQGEVQWLDVDF-UHFFFAOYSA-N	1-(3-carboxypropyl)-9-(dimethylamino)-11,11-dimethyl-2,3,4,11-tetrahydronaphtho[2,3-g]quinolinium perchlorate	InChI=1S/C25H30N2O2.ClHO4/c1-25(2)21-15-20(26(3)4)10-9-17(21)13-19-14-18-7-5-11-27(12-6-8-24(28)29)23(18)16-22(19)25;2-1(3,4)5/h9-10,13-16H,5-8,11-12H2,1-4H3;(H,2,3,4,5)	[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1				formula	C25H31ClN2O6
chebi:67047				N-tetradecanoyl-4-hydroxysphinganine		N-tetradecanoylphytoceramide	GULXQHPLVZZOTF-WTGSTYHVSA-N	N-tetradecanoylphytosphingosine	Cer(t18:0/14:0)	N-myristoylphytosphingosine	N-myristoyl-4-hydroxysphinganine	C32H65NO4	527.86280	PHC-B 18:0/14:0	N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetradecanamide	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC	N-myristoylphytoceramide	InChI=1S/C32H65NO4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-30(35)32(37)29(28-34)33-31(36)27-25-23-21-19-16-14-12-10-8-6-4-2/h29-30,32,34-35,37H,3-28H2,1-2H3,(H,33,36)/t29-,30+,32-/m0/s1		chebi:31998		reaxys	10777630;	;formula	C32H65NO4
chebi:34587				Bromobenzene-2,3-oxide		InChI=1S/C6H5BrO/c7-4-2-1-3-5-6(4)8-5/h1-3,5-6H	BrC1=CC=CC2OC12	Bromobenzene-2,3-oxide	Bromobenzene-2,3-epoxide	173.007	C6H5BrO	RLBVUCNBWFGERE-UHFFFAOYSA-N		chebi:32955		cas	71942-12-6;	;kegg	C14840;	;formula	C6H5BrO
chebi:63827				bromosulfophthalein sodium		Tetrabromophenolsulfophthalein	Sodium sulphobromophthalein	Bromosulfophthalein	4,5,6,7-Tetrabromo-3',3''-disulfophenolphthalein disodium salt	Disodium bromosulfophthalein	Bromosulfalein	Disodium phenoltetrabromophthalein sulfonate	Bromosulphthalein	bromosulfophthalein disodium salt	Sodium bromosulfophthalein	837.99700	C20H8Br4Na2O10S2	GHAFORRTMVIXHS-UHFFFAOYSA-L	Sodium sulfobromophthalein	[Na+].[Na+].Oc1ccc(cc1S([O-])(=O)=O)C1(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c12)c1ccc(O)c(c1)S([O-])(=O)=O	InChI=1S/C20H10Br4O10S2.2Na/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33;;/h1-6,25-26H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2	disodium 3,3'-(4,5,6,7-tetrabromo-3-oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis(6-hydroxybenzenesulfonate)	Bromsulfalein	Sodium phenol tetrabromophthalein	Sulphobromophthalein sodium	Sodium bromosulfalein				cas	71-67-0;	;reaxys	7110446;	;formula	C20H8Br4Na2O10S2;	;pmid	920954
chebi:91288				O-octenedioylcarnitine		C(C(CC([O-])=O)OC(=O)*)[N+](C)(C)C	C15H25NO6	315.363		chebi:17387		formula	C15H25NO6
chebi:119264				LSM-30713		C32H37N3O5S	575.721	InChI=1S/C32H37N3O5S/c1-22-18-35(23(2)20-36)32(37)31-30(27-16-10-11-17-28(27)34(31)4)26-15-9-8-12-24(26)21-40-29(22)19-33(3)41(38,39)25-13-6-5-7-14-25/h5-17,22-23,29,36H,18-21H2,1-4H3/t22-,23+,29+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	NMPUNVMUZNPCOO-AFKLWXAFSA-N		chebi:46867		lincs	LSM-30713;	;formula	C32H37N3O5S
chebi:3746				clindamycin phosphate		504.965	CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](OP(O)(O)=O)[C@@H](O)[C@H]1O	InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9?,10-,11+,12?,13-,14+,15-,16-,18-/m1/s1	C18H34ClN2O8PS	Clindamycin phosphate	UFUVLHLTWXBHGZ-KUWMELJBSA-N				cas	24729-96-2;	;kegg	C11728	D01073;	;formula	C18H34ClN2O8PS
chebi:63650				propafenone(1+)		2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]-N-propylpropan-1-aminium	342.45190	CCC[NH2+]CC(O)COc1ccccc1C(=O)CCc1ccccc1	JWHAUXFOSRPERK-UHFFFAOYSA-O	C21H28NO3	InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/p+1				formula	C21H28NO3
chebi:42539				(3R)-3-hydroxytetradecanoic acid		(3R)-3-hydroxytetradecanoic acid	beta-hydroxytetradecanoic acid	InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1	ATRNZOYKSNPPBF-CYBMUJFWSA-N	(3R)-hydroxymyristic acid	244.37030	beta-hydroxymyristic acid	(R)-(-)-3-hydroxytetradecanoic acid	CCCCCCCCCCC[C@@H](O)CC(O)=O	(R)-3-hydroxytetradecanoic acid	D-(-)-beta-hydroxymyristic acid	C14H28O3	(R)-3-hydroxymyristic acid		chebi:85148	chebi:85678		beilstein	1725373;	;pdbechem	FTT;	;pmid	3282417	3909795;	;formula	C14H28O3;	;lipid_maps_instance	LMFA01050322
chebi:116090				5-[(3,4-dimethoxyphenyl)methyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione		COC1=C(C=C(C=C1)CC2C(=O)NC(=O)N(C2=O)CC=C)OC	C16H18N2O5	NNMGFXIYGXIDHC-UHFFFAOYSA-N	InChI=1S/C16H18N2O5/c1-4-7-18-15(20)11(14(19)17-16(18)21)8-10-5-6-12(22-2)13(9-10)23-3/h4-6,9,11H,1,7-8H2,2-3H3,(H,17,19,21)	318.325		chebi:51681		lincs	LSM-27546;	;formula	C16H18N2O5
chebi:33539				hydroxidodioxidosulfidosulfate(1-)		DHCDFWKWKRSZHF-UHFFFAOYSA-M	[SO2(OH)S](-)	InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1	Hyposulfite	113.13814	[H]OS([S-])(=O)=O	hydroxidodioxidosulfidosulfate(1-)	HO3S2		chebi:33541		pdbechem	THJ;	;kegg	C00320;	;gmelin	239830;	;formula	HO3S2
chebi:31057				13-deoxydaunorubicin		513.53630	XAMIMZAWZUSOPA-JIGXQNLBSA-N	InChI=1S/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/t11-,14-,16-,17-,22+,27-/m0/s1	CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1	(1S,3S)-3-ethyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside	C27H31NO9	Feudomycin A		chebi:25830		kegg	C12429;	;formula	C27H31NO9;	;lipid_maps_instance	LMPK13050003;	;cas	79466-09-4;	;patent	RU2233165	US2006100421;	;pmid	9098063	7328065	9864343;	;knapsack	C00018343;	;reaxys	9029983
chebi:112533				(8R,9R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		473.566	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	C24H35N5O5	InChI=1S/C24H35N5O5/c1-17-11-28(18(2)14-30)24(31)5-4-8-29-20(10-25-26-29)15-32-23(17)13-27(3)12-19-6-7-21-22(9-19)34-16-33-21/h6-7,9-10,17-18,23,30H,4-5,8,11-16H2,1-3H3/t17-,18-,23+/m1/s1	GOEWTOAFXZXQCM-PNCHPQGNSA-N		chebi:24995		lincs	LSM-23943;	;formula	C24H35N5O5
chebi:27216				urate(2-)		urate dianion	166.09454	C5H2N4O3		chebi:46818		formula	C5H2N4O3
chebi:130873				(6R,7S,8S)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		HWTLLAZAXGMWGF-ARNLJNQMSA-N	447.527	CCCNC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)OC	InChI=1S/C26H29N3O4/c1-3-13-27-26(32)28-15-22-25(23(17-30)29(22)24(31)16-28)20-11-9-18(10-12-20)7-8-19-5-4-6-21(14-19)33-2/h4-6,9-12,14,22-23,25,30H,3,13,15-17H2,1-2H3,(H,27,32)/t22-,23+,25-/m0/s1	C26H29N3O4				lincs	LSM-42422;	;formula	C26H29N3O4
chebi:30650				diaquatetrahydroxidoplatinum		InChI=1S/6H2O.Pt/h6*1H2;/q;;;;;;+4/p-4	[H]O[Pt](O[H])(O[H])(O[H])([O]([H])[H])[O]([H])[H]	diaquatetrahydroxidoplatinum	[Pt(OH)4(OH2)2]	ILXDKMTYQJUXAB-UHFFFAOYSA-J	Diaquatetrahydroxyplatinum	diaquatetrahydroxidoplatinum(IV)	H8O6Pt	299.13792				cas	52438-26-3;	;formula	H8O6Pt
chebi:9727				Trimethadione		C6H9NO3	Tridione (TN)	Trimethadione				cas	127-48-0;	;kegg	D00392;	;formula	C6H9NO3
chebi:66065				IC202A		572.73780	[H]C(CCCC)=[N+]([O-])CCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN	C27H52N6O7	BVRULQCEMCYBAM-UHFFFAOYSA-N	InChI=1S/C27H52N6O7/c1-2-3-9-20-31(38)21-12-8-19-30-25(35)14-16-27(37)33(40)23-11-5-7-18-29-24(34)13-15-26(36)32(39)22-10-4-6-17-28/h20,39-40H,2-19,21-23,28H2,1H3,(H,29,34)(H,30,35)	N-(5-aminopentyl)-N'-(5-{[4-({5-[butylidene(oxido)-lambda(5)-azanyl]pentyl}amino)-4-oxobutanoyl](hydroxy)amino}pentyl)-N-hydroxybutanediamide		chebi:24650		reaxys	8378470;	;formula	C27H52N6O7;	;pmid	10092193	10726924	10092192
chebi:36258		chebi:19482	chebi:11530	chebi:36251		but-2-enoate		C4H5O2	InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1	85.08130	2-butenoate	but-2-enoate	LDHQCZJRKDOVOX-UHFFFAOYSA-M	[H]C(C)=CC([O-])=O		chebi:36029		beilstein	3587578;	;gmelin	324282;	;formula	C4H5O2	85.08130
chebi:88547				DG(18:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)		Diacylglycerol	Diacylglycerol(18:1w7/20:5w3)	(2S)-1-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate	DG(38:6)	Diacylglycerol(18:1/20:5)	1-Vaccenoyl-2-eicosapentaenoyl-sn-glycerol	DAG(18:1/20:5)	Diglyceride	DAG(38:6)	DG(18:1/20:5)	DG(18:1n7/20:5n3)	DAG(18:1n7/20:5n3)	Diacylglycerol(38:6)	Diacylglycerol(18:1n7/20:5n3)	C41H68O5	640.977	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,22,24,28,30,39,42H,3-4,6,8-10,12,15,18,20-21,23,25-27,29,31-38H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,24-22-,30-28-/t39-/m0/s1	VOMWZIOQFOWIQI-MKRDPDFLSA-N	DAG(18:1w7/20:5w3)	DG(18:1w7/20:5w3)		chebi:18035		hmdb	HMDB07201;	;pmid	20671299;	;formula	C41H68O5
chebi:61185				L-pipecolic acid zwitterion		C6H11NO2	[H][C@]1(CCCC[NH2+]1)C([O-])=O	(S)-2-carboxypiperidinium betaine	129.15700	L-pipecolate	InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1	HXEACLLIILLPRG-YFKPBYRVSA-N	(2S)-piperidinium-2-carboxylate				metacyc	L-PIPECOLATE;	;formula	C6H11NO2
chebi:74558				1-oleoyl-2-heptadecanoyl-sn-glycero-3-phosphate(2-)		1-C18:1(omega-9)-2-C17:0-phosphatidate	1-(9Z)-octadecenoyl-2-heptadecanoyl-sn-glycero-3-phosphate	InChI=1S/C38H73O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37(39)44-34-36(35-45-47(41,42)43)46-38(40)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,41,42,43)/p-2/b19-17-/t36-/m1/s1	686.93930	PWVGZLUPKLWHNU-QJEXQQAGSA-L	1-(9Z)-octadecenoyl-2-heptadecanoyl-sn-glycero-3-phosphate(2-)	C38H71O8P	(2R)-2-(heptadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate	CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])([O-])=O		chebi:58608		formula	C38H71O8P
chebi:110289				2-[(1S,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		PIVZJJFMUFHLSR-IXVWUCSXSA-N	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=NC=C5	527.567	InChI=1S/C26H26FN3O6S/c27-17-1-4-20(5-2-17)37(33,34)30-18-3-6-23-21(11-18)22-12-19(35-24(15-31)26(22)36-23)13-25(32)29-14-16-7-9-28-10-8-16/h1-11,19,22,24,26,30-31H,12-15H2,(H,29,32)/t19-,22-,24+,26+/m1/s1	C26H26FN3O6S		chebi:35358		lincs	LSM-21738;	;formula	C26H26FN3O6S
chebi:120711				LSM-32153		287.294	CC1=C2C(=NC(=[NH+]2)C3=C(C=CC(=C3)OC)OC)C(=O)NN1	C14H15N4O3	FKVLOHGNACXUSZ-UHFFFAOYSA-O	InChI=1S/C14H14N4O3/c1-7-11-12(14(19)18-17-7)16-13(15-11)9-6-8(20-2)4-5-10(9)21-3/h4-6,17H,1-3H3,(H,18,19)/p+1				lincs	LSM-32153;	;formula	C14H15N4O3
chebi:119314				LSM-30763		489.650	LKZZFECXVBIFRU-NOMHHCBYSA-N	C30H39N3O3	InChI=1S/C30H39N3O3/c1-20-15-33(21(2)18-34)30(35)29-28(25-11-7-8-12-26(25)32(29)4)24-10-6-5-9-23(24)19-36-27(20)17-31(3)16-22-13-14-22/h5-12,20-22,27,34H,13-19H2,1-4H3/t20-,21-,27+/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4CC4)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-30763;	;formula	C30H39N3O3
chebi:61204				docosapentaenoic acid		22:5	C22:5	docosapentaenoic acids		chebi:26208	chebi:59202	chebi:15904		wikipedia	Docosapentaenoic_acid;	;pmid	17547694	12323085	12323090
chebi:87108				4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid		IJDLCOIGFNUHAQ-UHFFFAOYSA-N	InChI=1S/C16H12N2O8S2/c19-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)18-17-10-4-2-1-3-5-10/h1-8,19-20H,(H,21,22,23)(H,24,25,26)	4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid	Oc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S(O)(=O)=O)S(O)(=O)=O	acid red 29 (free acid form)	C16H12N2O8S2	424.40500		chebi:36336		reaxys	1917652;	;formula	C16H12N2O8S2
chebi:125515				LSM-37024		104.151	InChI=1S/C4H12N2O/c1-3-6(4-2)5-7/h3-5H2,1-2H3	C4H12N2O	WHAYPMQEDVQJQN-UHFFFAOYSA-N	CCN(CC)[NH2+][O-]				lincs	LSM-37024;	;formula	C4H12N2O
chebi:78281				2,7-dihydroxy-5-methyl-1-naphthoate		BLBGRTHACSTGEL-UHFFFAOYSA-M	Cc1cc(O)cc2c(C([O-])=O)c(O)ccc12	2,7-dihydroxy-5-methyl-1-naphthoate	InChI=1S/C12H10O4/c1-6-4-7(13)5-9-8(6)2-3-10(14)11(9)12(15)16/h2-5,13-14H,1H3,(H,15,16)/p-1	217.19800	C12H9O4		chebi:25482		pmid	18387946;	;formula	C12H9O4
chebi:94027				N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-phenoxyacetamide		C22H18N2O3	CC1=C(C=C(C=C1)C2=NC3=CC=CC=C3O2)NC(=O)COC4=CC=CC=C4	BNVMMAAJZWZLHS-UHFFFAOYSA-N	InChI=1S/C22H18N2O3/c1-15-11-12-16(22-24-18-9-5-6-10-20(18)27-22)13-19(15)23-21(25)14-26-17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,23,25)	358.391				lincs	LSM-4622;	;formula	C22H18N2O3
chebi:47218				alpha-Kdo-(2->4)-alpha-Kdo		3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	SRIXLBAWSGGPTF-NNZUOWEZSA-N	(Kdo)2	458.36864	Kdoalpha2-4Kdoalpha	3-Deoxyoctulosonic acid-(alpha-2-4)-3-deoxyoctulosonic acid	3-Deoxyoctulosonic acid disaccharide	Kdo2	3-Dodo	[H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO	3-deoxy-4-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-alpha-D-manno-oct-2-ulopyranosonic acid	3-Deoxy-D-manno-octulosonic acid disaccharide	InChI=1S/C16H26O15/c17-3-6(20)11-9(22)5(19)1-16(31-11,14(26)27)29-8-2-15(28,13(24)25)30-12(10(8)23)7(21)4-18/h5-12,17-23,28H,1-4H2,(H,24,25)(H,26,27)/t5-,6-,7-,8-,9-,10-,11-,12-,15-,16-/m1/s1	C16H26O15				cas	94722-74-4;	;kegg	G00846;	;pmid	1372290;	;formula	C16H26O15
chebi:131975				(8R,9S)-EET(1-)		C(CCC)C/C=C\\C/C=C\\C[C@H]1[C@@H](C/C=C\\CCCC([O-])=O)O1	(5Z)-7-{(2R,3S)-3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoate	InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,12-9-,13-10-/t18-,19+/m0/s1	C20H31O3	(8R,9S)-EpETrE(1-)	DBWQSCSXHFNTMO-QJVNBQAESA-M	8(R),9(S)-EET(1-)	(8R,9S)-epoxy-(5Z,11Z,14Z)-eicosatrienoate	319.459	(8R,9S)-epoxy-(5Z,11Z,14Z)-icosatrienoate		chebi:84025		pmid	20972997;	;formula	C20H31O3
chebi:83730				(R)-myclobutanil		(R)-(+)-myclobutanil	C15H17ClN4	InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3/t15-/m0/s1	(+)-myclobutanil	(2R)-2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile	HZJKXKUJVSEEFU-HNNXBMFYSA-N	CCCC[C@@](Cn1cncn1)(C#N)c1ccc(Cl)cc1	288.77500		chebi:83729		pmid	21967215	24014248	25043148	22288843	23939881;	;formula	C15H17ClN4;	;reaxys	24694089
chebi:34818				Leucomycin A8		C39H63NO15	ZGKBDJKFINKSNH-FRFMCBNZSA-N	785.917	CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\\C=C\\C=C\\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)OC(C)=O	Leucomycin A8	InChI=1S/C39H63NO15/c1-21-18-27(16-17-41)35(36(48-10)29(52-25(5)42)19-30(45)49-22(2)14-12-11-13-15-28(21)44)55-38-33(46)32(40(8)9)34(23(3)51-38)54-31-20-39(7,47)37(24(4)50-31)53-26(6)43/h11-13,15,17,21-24,27-29,31-38,44,46-47H,14,16,18-20H2,1-10H3/b12-11+,15-13+/t21-,22-,23-,24+,27+,28+,29-,31+,32-,33-,34-,35+,36+,37+,38+,39-/m1/s1		chebi:25106		cas	18361-50-7;	;kegg	C14061;	;knapsack	C00018746;	;formula	C39H63NO15
chebi:128905				N'-(2-aminophenyl)-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		InChI=1S/C43H53N5O5/c1-30-26-48(31(2)29-49)43(52)25-35-24-36(45-41(50)16-8-5-9-17-42(51)46-38-15-11-10-14-37(38)44)22-23-39(35)53-40(30)28-47(3)27-32-18-20-34(21-19-32)33-12-6-4-7-13-33/h4,6-7,10-15,18-24,30-31,40,49H,5,8-9,16-17,25-29,44H2,1-3H3,(H,45,50)(H,46,51)/t30-,31-,40-/m0/s1	C43H53N5O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO	719.913	VYCOOHAMPRTWAW-QXULMBECSA-N				lincs	LSM-40457;	;formula	C43H53N5O5
chebi:106441				N-[(4R,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C23H38N4O6S/c1-8-34(30,31)24-18-9-10-20-19(11-18)23(29)26(6)13-21(32-7)16(2)12-27(17(3)15-33-20)22(28)14-25(4)5/h9-11,16-17,21,24H,8,12-15H2,1-7H3/t16-,17+,21-/m0/s1	C23H38N4O6S	DYVIHJNOYXUPHK-FVJLSDCUSA-N	498.638	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)CN(C)C)C		chebi:24995		lincs	LSM-17800;	;formula	C23H38N4O6S
chebi:3077				betamethasone		InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1	beta-Methasone alcohol	392.46110	Rinderon	betametasona	[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	9alpha-Fluoro-16beta-methylprednisolone	betamethasone	9-fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione	9-Fluoro-16beta-methylprednisolone	C22H29FO5	16beta-Methyl-1,4-pregnadiene-9alpha-fluoro-11beta,17alpha,21-triol-3,20-dione	betamethasonum	UREBDLICKHMUKA-DVTGEIKXSA-N	Betadexamethasone		chebi:36885	chebi:77166		wikipedia	Betamethasone;	;beilstein	3176546;	;kegg	D00244;	;formula	C22H29FO5;	;drugbank	DB00443;	;cas	378-44-9;	;patent	US3053865	US3104246
chebi:74315				(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4-)		C51H78N7O17P3S	C30:6(omega-3)-CoA(4-)	(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-coenzyme A(4-)	InChI=1S/C51H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,38-40,44-46,50,61-62H,4,7,10,13,16,19,22-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t40-,44-,45-,46+,50-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(12Z,15Z,18Z,21Z,24Z,27Z)-triconta-12,15,18,21,24,27-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	CPVCHMGNFDZZTI-OOTIUQQPSA-J	1186.18800	(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA	all-cis-(omega-3)-triacontahexaenoyl-CoA(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:77330		formula	C51H78N7O17P3S
chebi:108684				N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	VGGDTLLTAGJVNH-MVOZIGHISA-N	C31H49N5O6	587.752	InChI=1S/C31H49N5O6/c1-22-19-36(23(2)21-37)30(39)18-24-17-26(32-29(38)11-12-35-13-15-41-16-14-35)9-10-27(24)42-28(22)20-34(3)31(40)33-25-7-5-4-6-8-25/h9-10,17,22-23,25,28,37H,4-8,11-16,18-21H2,1-3H3,(H,32,38)(H,33,40)/t22-,23-,28-/m1/s1				lincs	LSM-20083;	;formula	C31H49N5O6
chebi:132904				bullatantriol		JQHTXZNYHSCIFE-FPVZYODXSA-N	256.382	C15H28O3	[C@@]12([C@@H](CC[C@@]([C@@]1([C@H](CC2)CC(O)(C)C)[H])(O)C)O)C	(1R,3aR,4R,7S,7aR)-1-(2-hydroxy-2-methylpropyl)-3a,7-dimethyloctahydro-1H-indene-4,7-diol	(+)-bullatantriol	InChI=1S/C15H28O3/c1-13(2,17)9-10-5-7-14(3)11(16)6-8-15(4,18)12(10)14/h10-12,16-18H,5-9H2,1-4H3/t10-,11-,12-,14+,15+/m1/s1		chebi:35681	chebi:26878		pmid	17511005	1368861	23373216	18649899;	;formula	C15H28O3;	;reaxys	5808002
chebi:121429				2-[5-[(3,4-diethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1-imidazolidinyl]acetic acid methyl ester		ICOWMNWFNQFYMK-UHFFFAOYSA-N	470.540	CCOC1=C(C=C(C=C1)C=C2C(=O)N(C(=S)N2CC(=O)OC)C3=CC=C(C=C3)OC)OCC	InChI=1S/C24H26N2O6S/c1-5-31-20-12-7-16(14-21(20)32-6-2)13-19-23(28)26(17-8-10-18(29-3)11-9-17)24(33)25(19)15-22(27)30-4/h7-14H,5-6,15H2,1-4H3	C24H26N2O6S		chebi:46874		lincs	LSM-32872;	;formula	C24H26N2O6S
chebi:78336				meta-hydroxyphenylhydracrylic acid		InChI=1S/C9H10O4/c10-5-8(9(12)13)6-2-1-3-7(11)4-6/h1-4,8,10-11H,5H2,(H,12,13)	C9H10O4	182.17330	DGBMCKWHCNMPPE-UHFFFAOYSA-N	3-hydroxy-2-(3-hydroxyphenyl)propanoic acid	OCC(C(O)=O)c1cccc(O)c1		chebi:35868		wikipedia	Meta-Hydroxyphenylhydracrylic_acid;	;pmid	4153081	13416236	4433713;	;formula	C9H10O4;	;reaxys	15405544
chebi:112973				4-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-8-purinyl]methyl]-1-piperazinecarboxylic acid ethyl ester		C22H27FN6O4	OXCMSADYSGMAJI-UHFFFAOYSA-N	CCOC(=O)N1CCN(CC1)CC2=NC3=C(N2CC4=CC=C(C=C4)F)C(=O)N(C(=O)N3C)C	InChI=1S/C22H27FN6O4/c1-4-33-22(32)28-11-9-27(10-12-28)14-17-24-19-18(20(30)26(3)21(31)25(19)2)29(17)13-15-5-7-16(23)8-6-15/h5-8H,4,9-14H2,1-3H3	458.487				lincs	LSM-24383;	;formula	C22H27FN6O4
chebi:85259				diethylamine		DEA	N-ethylethanamine	(C2H5)2NH	Diaethylamin	InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3	HPNMFZURTQLUMO-UHFFFAOYSA-N	C4H11N	N,N-Diethylamine	73.13680	CCNCC	Et2NH		chebi:50981		wikipedia	Diethylamine;	;hmdb	HMDB41878;	;formula	C4H11N;	;cas	109-89-7;	;metacyc	DIETHYLAMINE;	;reaxys	605268
chebi:109986				N-[[(2R,3R)-8-(3-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyrazinecarboxamide		FWSGSYZJGWMBSU-YTZAWJCFSA-N	500.550	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO	C27H28N6O4	InChI=1S/C27H28N6O4/c1-17-14-33(18(2)16-34)26(35)22-10-21(20-6-4-5-19(9-20)11-28)12-31-25(22)37-24(17)15-32(3)27(36)23-13-29-7-8-30-23/h4-10,12-13,17-18,24,34H,14-16H2,1-3H3/t17-,18+,24+/m1/s1				lincs	LSM-21413;	;formula	C27H28N6O4
chebi:5685				Heterocodeine		299.365	CO[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3C)c45	InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,11-12,14,17,20H,7-9H2,1-2H3/t11-,12+,14-,17-,18-/m0/s1	C18H21NO3	Heterocodeine	FNAHUZTWOVOCTL-XSSYPUMDSA-N				cas	639-47-4;	;kegg	C11779;	;formula	C18H21NO3
chebi:31096				3,5,7,9,11,13,15,17,19-Nonaoxo-henicosanoyl-[acp]		3,5,7,9,11,13,15,17,19-Nonaoxo-henicosanoyl-[acp]	C21H23O10SR	CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*]				kegg	C12355;	;formula	C21H23O10SR
chebi:122456				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-pyrimidinylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		JMJYAJMXQVZTFW-KSZLIROESA-N	382.414	C20H22N4O4	InChI=1S/C20H22N4O4/c25-12-18-17(24-20(27)14-4-2-1-3-5-14)7-6-16(28-18)10-19(26)22-11-15-8-9-21-13-23-15/h1-9,13,16-18,25H,10-12H2,(H,22,26)(H,24,27)/t16-,17+,18-/m0/s1	C1=CC=C(C=C1)C(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=NC=NC=C3		chebi:22702		lincs	LSM-33899;	;formula	C20H22N4O4
chebi:110157				N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	NEJWGONYBYROJQ-BCQCSXDESA-N	C30H37N3O5	519.633	InChI=1S/C30H37N3O5/c1-21-18-33(22(2)20-34)30(36)26-16-24(11-7-10-23-8-5-4-6-9-23)17-31-28(26)38-27(21)19-32(3)29(35)25-12-14-37-15-13-25/h4-6,8-9,16-17,21-22,25,27,34H,10,12-15,18-20H2,1-3H3/t21-,22-,27+/m0/s1		chebi:35618		lincs	LSM-21584;	;formula	C30H37N3O5
chebi:96427				N-[[(2R,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		513.627	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	InChI=1S/C28H39N3O6/c1-19-16-31(20(2)18-32)27(34)23-14-21(6-11-28(35)9-4-5-10-28)15-29-25(23)37-24(19)17-30(3)26(33)22-7-12-36-13-8-22/h14-15,19-20,22,24,32,35H,4-5,7-10,12-13,16-18H2,1-3H3/t19-,20+,24-/m0/s1	FLFHXFOLABGIIH-ROKPMTFOSA-N	C28H39N3O6		chebi:35618		lincs	LSM-7806;	;formula	C28H39N3O6
chebi:37884				trans-1,2,3,4-tetrahydronaphthalene-2,3-diol		C10H12O2	rel-(2R,3R)-1,2,3,4-tetrahydronaphthalene-2,3-diol		chebi:37879		formula	C10H12O2
chebi:119286				LSM-30735		NAOMOBPLTHOCBW-VPYPWEPUSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO	C29H34N2O5S	InChI=1S/C29H34N2O5S/c1-21-17-31(22(2)19-32)29(33)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-36-28(21)18-30(3)37(34,35)24-12-5-4-6-13-24/h4-16,21-22,28,32H,17-20H2,1-3H3/t21-,22-,28-/m0/s1	522.658		chebi:35358		lincs	LSM-30735;	;formula	C29H34N2O5S
chebi:80772				Renillafoulin A		C[C@H]1C(=O)O[C@H]2\\C=C(C)/CC[C@@H](OC(C)=O)[C@@]3(C)C=CC(=O)[C@@](C)(O)[C@@H]3[C@H](OC(C)=O)[C@]12O	InChI=1S/C24H32O9/c1-12-7-8-17(31-14(3)25)22(5)10-9-16(27)23(6,29)19(22)20(32-15(4)26)24(30)13(2)21(28)33-18(24)11-12/h9-11,13,17-20,29-30H,7-8H2,1-6H3/b12-11-/t13-,17+,18-,19+,20-,22+,23+,24-/m0/s1	C24H32O9	RVHOXFYBIJIBSC-BJFYZETDSA-N	464.50550		chebi:37581		cas	104715-93-7;	;kegg	C16859;	;formula	C24H32O9
chebi:17501		chebi:18868	chebi:11140	chebi:486		3,3'-dimethoxystilbene-4,4'-diol		4,4'-ethene-1,2-diylbis(2-methoxyphenol)	1,2-bis(4-hydroxy-3-methoxyphenyl)ethylene	272.29584	[H]C(=C([H])c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1	KQPXJFAYGYIGRU-UHFFFAOYSA-N	C16H16O4	2,2'-dimethoxy-4,4'-(ethene-1,2-diyl)diphenol	InChI=1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3	1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene				beilstein	2057036;	;kegg	C04547;	;formula	C16H16O4
chebi:5887				Inabenfide		338.788	PFDCOZXELJAUTR-UHFFFAOYSA-N	InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24)	C19H15ClN2O2	OC(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1ccncc1	Inabenfide				cas	82211-24-3;	;kegg	C10942;	;formula	C19H15ClN2O2
chebi:82458				3,5-Dinitrotoluene		Cc1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O	RUIFULUFLANOCI-UHFFFAOYSA-N	C7H6N2O4	InChI=1S/C7H6N2O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3	182.13350				cas	618-85-9;	;kegg	C19410;	;formula	C7H6N2O4
chebi:69363				16,23,29-trihydroxy-3-oxo-olean-12-en-28-oic acid		InChI=1S/C30H46O6/c1-25(16-31)12-13-30(24(35)36)19(14-25)18-6-7-21-26(2)10-9-22(33)27(3,17-32)20(26)8-11-28(21,4)29(18,5)15-23(30)34/h6,19-21,23,31-32,34H,7-17H2,1-5H3,(H,35,36)/t19-,20+,21+,23+,25+,26-,27-,28+,29+,30+/m0/s1	XRUBFYYNZLBFBN-JYGFFPNFSA-N	C[C@@]1(CO)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O	(16alpha)-16,23,29-trihydroxy-3-oxoolean-12-en-28-oic acid	502.68260	C30H46O6		chebi:35868	chebi:36130		pmid	21870831;	;formula	C30H46O6;	;reaxys	21902579
chebi:6452				lichenin		Lichenan	Moss starch		chebi:37163		cas	1402-10-4;	;wikipedia	Lichenin;	;kegg	C00478;	;reaxys	15551971;	;pmid	24397427
chebi:68608				beta-D-Galp-(1->3)-\{alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcNAc-(1->6)\}-D-GalNAc		Galbeta1-3(Neu5Acalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-6)GalNAc	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	beta-D-Gal-(1->3)-{alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)}-D-GalNAc	C45H75N3O33	1186.07730	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactopyranose	N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-D-galactosamine	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactopyranose	InChI=1S/C45H75N3O33/c1-11-24(58)29(63)31(65)41(72-11)79-37-23(48-14(4)55)40(71-10-20-28(62)35(22(39(68)73-20)47-13(3)54)78-42-32(66)30(64)26(60)17(7-50)74-42)76-19(9-52)34(37)77-43-33(67)38(27(61)18(8-51)75-43)81-45(44(69)70)5-15(56)21(46-12(2)53)36(80-45)25(59)16(57)6-49/h11,15-43,49-52,56-68H,5-10H2,1-4H3,(H,46,53)(H,47,54)(H,48,55)(H,69,70)/t11-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29+,30-,31-,32+,33+,34+,35+,36+,37+,38-,39?,40+,41-,42-,43-,45-/m0/s1	NFMNIRJTVILQPB-KSGVFWEVSA-N				pmid	19443021;	;formula	C45H75N3O33
chebi:7370				N2-Acylated Lys-CH2Cl		NCCCCC(NC([*])=O)C(=O)CCl	N2-Acylated Lys-CH2Cl	205.662	C8H14ClN2O2R				kegg	C03152;	;formula	C8H14ClN2O2R
chebi:124278				N-[[(2R,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide		C19H31N3O5S	413.533	InChI=1S/C19H31N3O5S/c1-13-10-22(14(2)12-23)19(24)15-8-7-9-16(20(3)4)18(15)27-17(13)11-21(5)28(6,25)26/h7-9,13-14,17,23H,10-12H2,1-6H3/t13-,14+,17-/m0/s1	CXRPMIYDJFSMOS-VBQJREDUSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO		chebi:23665		lincs	LSM-35720;	;formula	C19H31N3O5S
chebi:96652				1-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		InChI=1S/C23H33N5O5S/c1-5-8-26-23(30)27(4)13-21-16(2)12-28(17(3)14-29)34(31,32)22-7-6-18(9-20(22)33-21)19-10-24-15-25-11-19/h6-7,9-11,15-17,21,29H,5,8,12-14H2,1-4H3,(H,26,30)/t16-,17+,21-/m1/s1	NMUQMAVVZJKKCB-LLGFUMIMSA-N	CCCNC(=O)N(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CN=CN=C3)[C@@H](C)CO)C	491.606	C23H33N5O5S				lincs	LSM-8031;	;formula	C23H33N5O5S
chebi:108641				N-[(2R,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		529.650	MWSPHKIBVREWDU-RRQZXNHTSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO	C27H35N3O6S	InChI=1S/C27H35N3O6S/c1-18-15-30(19(2)17-31)26(32)14-21-13-22(28-27(33)20-9-10-20)11-12-24(21)36-25(18)16-29(3)37(34,35)23-7-5-4-6-8-23/h4-8,11-13,18-20,25,31H,9-10,14-17H2,1-3H3,(H,28,33)/t18-,19-,25+/m1/s1		chebi:35358		lincs	LSM-20040;	;formula	C27H35N3O6S
chebi:109363				2-ethoxy-N-[4-[(4-methyl-2-pyrimidinyl)sulfamoyl]phenyl]benzamide		CCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CC(=N3)C	InChI=1S/C20H20N4O4S/c1-3-28-18-7-5-4-6-17(18)19(25)23-15-8-10-16(11-9-15)29(26,27)24-20-21-13-12-14(2)22-20/h4-13H,3H2,1-2H3,(H,23,25)(H,21,22,24)	C20H20N4O4S	412.464	QTXVATMWRBCVEZ-UHFFFAOYSA-N		chebi:22702		lincs	LSM-20761;	;formula	C20H20N4O4S
chebi:122658				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=NC=C4	InChI=1S/C27H34N4O5/c1-17-14-31(26(33)20-9-11-28-12-10-20)18(2)16-36-23-13-21(29-25(32)19-5-6-19)7-8-22(23)27(34)30(3)15-24(17)35-4/h7-13,17-19,24H,5-6,14-16H2,1-4H3,(H,29,32)/t17-,18-,24-/m1/s1	C27H34N4O5	YAZRVZYRDGQLIX-QZTZHPFYSA-N	494.584		chebi:24995		lincs	LSM-34101;	;formula	C27H34N4O5
chebi:111214				7-(2-ethoxyethyl)-3-methyl-8-(1-pyrrolidinyl)purine-2,6-dione		C14H21N5O3	307.349	InChI=1S/C14H21N5O3/c1-3-22-9-8-19-10-11(17(2)14(21)16-12(10)20)15-13(19)18-6-4-5-7-18/h3-9H2,1-2H3,(H,16,20,21)	CCOCCN1C2=C(N=C1N3CCCC3)N(C(=O)NC2=O)C	BIIKJSCRZKWBPK-UHFFFAOYSA-N				lincs	LSM-22670;	;formula	C14H21N5O3
chebi:76943				(+)-copalol		(2E)-3-methyl-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-2-en-1-ol	anti-copalol	C\\C(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO	290.48340	(+)-copalol	NERNKRPBSOBEHC-ATPOGHATSA-N	C20H34O	Labda-8(17),13E-dien-15-ol	InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18-,20+/m0/s1	8(17),13(E)-labdadien-15-ol	(+)-9,10-anti-copalol		chebi:15734		reaxys	5479845;	;pmid	21290071;	;formula	C20H34O;	;metacyc	CPD-14027
chebi:5122				Fluperlapine		CN1CCN(CC1)C1=Nc2cc(F)ccc2Cc2ccccc12	Fluperlapine	OBWGMKKHCLHVIE-UHFFFAOYSA-N	309.381	C19H20FN3	InChI=1S/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3				cas	67121-76-0;	;lincs	LSM-2343;	;kegg	C10967;	;formula	C19H20FN3
chebi:98965				1-[(4S,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-methoxyphenyl)urea		NFEVTECKVPPYCJ-JVAFGIKQSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	C29H40N4O5	InChI=1S/C29H40N4O5/c1-19-15-33(16-21-9-10-21)20(2)18-38-26-12-11-23(14-25(26)28(34)32(3)17-27(19)37-5)31-29(35)30-22-7-6-8-24(13-22)36-4/h6-8,11-14,19-21,27H,9-10,15-18H2,1-5H3,(H2,30,31,35)/t19-,20+,27+/m1/s1	524.653		chebi:24995		lincs	LSM-10344;	;formula	C29H40N4O5
chebi:108597				4,5-dimethoxy-2-nitrobenzaldehyde		211.172	COC1=C(C=C(C(=C1)C=O)[N+](=O)[O-])OC	InChI=1S/C9H9NO5/c1-14-8-3-6(5-11)7(10(12)13)4-9(8)15-2/h3-5H,1-2H3	YWSPWKXREVSQCA-UHFFFAOYSA-N	C9H9NO5		chebi:35618		lincs	LSM-19982;	;formula	C9H9NO5
chebi:101467				N-[(2R,4aS,12aS)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide		GPWYEVCXUJXIOI-MCQPEXAWSA-N	InChI=1S/C31H30FN3O7/c1-35-24-9-8-20(14-29(36)33-15-18-6-10-26-27(12-18)41-17-40-26)42-28(24)16-39-25-11-7-19(13-22(25)31(35)38)34-30(37)21-4-2-3-5-23(21)32/h2-7,10-13,20,24,28H,8-9,14-17H2,1H3,(H,33,36)(H,34,37)/t20-,24+,28-/m1/s1	C31H30FN3O7	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6	575.585				lincs	LSM-12830;	;formula	C31H30FN3O7
chebi:6895				Methysticin		InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m0/s1	Methysticin	C15H14O5	GTEXBOVBADJOQH-FWEMWIAWSA-N	274.269	COC1=CC(=O)O[C@H](C1)\\C=C\\c1ccc2OCOc2c1		chebi:35618	chebi:75885		cas	495-85-2;	;kegg	C09952;	;knapsack	C00003005;	;formula	C15H14O5
chebi:108090				3-[4-(dimethylamino)phenyl]-1-[1-(3-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-1-[(1,3,5-trimethyl-4-pyrazolyl)methyl]thiourea		AGNCTQYSKRYEFE-UHFFFAOYSA-N	CC1=CC(=CC=C1)N2C(=O)CC(C2=O)N(CC3=C(N(N=C3C)C)C)C(=S)NC4=CC=C(C=C4)N(C)C	InChI=1S/C27H32N6O2S/c1-17-8-7-9-22(14-17)33-25(34)15-24(26(33)35)32(16-23-18(2)29-31(6)19(23)3)27(36)28-20-10-12-21(13-11-20)30(4)5/h7-14,24H,15-16H2,1-6H3,(H,28,36)	504.649	C27H32N6O2S				lincs	LSM-19467;	;formula	C27H32N6O2S
chebi:28199		chebi:21133	chebi:4993		ferrienterobactin(3-)		C30H21FeN3O15	[H][C@]12COC(=O)[C@]3([H])COC(=O)[C@]([H])(COC1=O)NC(=O)c1cccc4O[Fe-3]56(Oc7cccc(C(=O)N2)c7O5)(Oc2cccc(C(=O)N3)c2O6)Oc14	ferrienterobactin	719.34396	[Fe(ent)](3-)	InChI=1S/C30H27N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42);/q;+3/p-6/t16-,17-,18-;/m0./s1	Fe-enterobactin	NGILTSZTOFYVBF-UVJOBNTFSA-H	{N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris[2,3-di(hydroxy-kappaO)benzamidato]}ferrate(3-)				kegg	C06230;	;gmelin	2494246	885856;	;formula	C30H21FeN3O15
chebi:82001				R1128A		CCCc1cc(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c12	InChI=1S/C17H14O5/c1-2-3-8-4-9(18)5-11-14(8)17(22)15-12(16(11)21)6-10(19)7-13(15)20/h4-7,18-20H,2-3H2,1H3	JLGHVXJQLZFPRR-UHFFFAOYSA-N	C17H14O5	298.29010		chebi:37488		cas	135161-96-5;	;kegg	C18840;	;formula	C17H14O5
chebi:41701				(2S)-amino[(4R)-2-iminohexahydropyrimidin-4-yl]acetic acid		C6H12N4O2	AMINO-(2-IMINO-HEXAHYDRO-PYRIMIDIN-4-YL)-ACETIC ACID	172.18524	(2S)-amino[(4R)-2-iminohexahydropyrimidin-4-yl]ethanoic acid	XHNWDEHKMJLKGG-DMTCNVIQSA-N	InChI=1S/C6H12N4O2/c7-4(5(11)12)3-1-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/t3-,4+/m1/s1	[H]OC(=O)[C@@]([H])(N([H])[H])[C@]1([H])N([H])\\C(N([H])C([H])([H])C1([H])[H])=N\\[H]		chebi:48469	chebi:83822		pdbechem	CSI;	;formula	C6H12N4O2
chebi:68524				1-palmitoyl-2-cis-vaccenoyl-3-alpha-D-glucosyl-sn-glycerol		757.08930	Glc-DAG-s2	(2S)-1-(alpha-D-glucopyranosyloxy)-3-(hexadecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate	1-O-palmitoyl-2-cis-O-vaccenoyl-3-O-alpha-D-glucosyl-sn-glycerol	C43H80O10	FJAAFGBZVPKOCR-HBHGLPGMSA-N	InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,36-37,40-44,47-49H,3-12,14,16-35H2,1-2H3/b15-13-/t36-,37-,40-,41+,42-,43+/m1/s1	SPN-Glc-DAG	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC\\C=C/CCCCCC		chebi:67149		pmid	22069376	23898038	21892173;	;formula	C43H80O10
chebi:43103				L-homophenylalanine		179.21570	homophenylalanine	C10H13NO2	L-HPA	N[C@@H](CCc1ccccc1)C(O)=O	InChI=1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1	JTTHKOPSMAVJFE-VIFPVBQESA-N	L-hph	(2S)-2-amino-4-phenylbutanoic acid		chebi:83822		pmid	23354699	23893309	24993356	24053171;	;pdbechem	HPE;	;kegg	C17235;	;formula	C10H13NO2;	;cas	943-73-7;	;patent	AU2010269286;	;reaxys	3201289;	;metacyc	CPD-15322
chebi:131203				LSM-11836		C20H26F3N3O4	InChI=1S/C20H26F3N3O4/c21-20(22,23)11-24-19(29)17-13(10-27)15-9-25-14(2-1-3-16(25)28)18(17)26(15)8-12-4-6-30-7-5-12/h1-3,12-13,15,17-18,27H,4-11H2,(H,24,29)/t13-,15-,17+,18+/m1/s1	JCHPDHQIJOTZMY-WCZJQEMASA-N	429.434	C1COCCC1CN2[C@@H]3CN4C(=O)C=CC=C4[C@H]2[C@H]([C@@H]3CO)C(=O)NCC(F)(F)F		chebi:46770		lincs	LSM-11836;	;formula	C20H26F3N3O4
chebi:28259		chebi:399	chebi:18753		(S)-3-hydroxyisobutyryl-CoA		C25H44N7O18P3S	(S)-3-hydroxy-2-methylpropanoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S)-3-hydroxy-2-methylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	WWEOGFZEFHPUAM-UQCJFRAESA-N	(S)-3-hydroxyisobutanoyl-coenzyme A	(S)-3-hydroxyisobutanoyl-CoA	(S)-3-hydroxyisobutyryl-coenzyme A	C[C@@H](CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(S)-3-hydroxy-2-methylpropionyl-coenzyme A	InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,17+,18+,19-,23+/m0/s1	853.62464	(S)-3-Hydroxyisobutyryl-CoA		chebi:20060	chebi:61902		kegg	C06000;	;hmdb	HMDB01052;	;pmid	17160907;	;formula	C25H44N7O18P3S
chebi:50523		chebi:38121	chebi:22960		butenolide		butenolides	2-furanone	furan-2-one	C4H4O2		chebi:37581		wikipedia	Butenolide;	;formula	C4H4O2
chebi:23086				chalcones		chalconoid	chalcones	chalconoids		chebi:76224	chebi:51689		kegg	C15589;	;formula	
chebi:65600				cathestatin B		(2S,3S)-3-{[(2S)-1-[(4-aminobutyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}oxirane-2-carboxylic acid	C17H23N3O6	365.38100	JAJMETBQBCMJSZ-IHRRRGAJSA-N	InChI=1S/C17H23N3O6/c18-7-1-2-8-19-15(22)12(9-10-3-5-11(21)6-4-10)20-16(23)13-14(26-13)17(24)25/h3-6,12-14,21H,1-2,7-9,18H2,(H,19,22)(H,20,23)(H,24,25)/t12-,13-,14-/m0/s1	NCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1O[C@@H]1C(O)=O		chebi:35735	chebi:32955	chebi:25384		pmid	8642005	7766039;	;formula	C17H23N3O6;	;reaxys	7231119
chebi:110618				1-[(5R,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		HLZNZOORYNMGAS-LZJOCLMNSA-N	C24H38N4O6	InChI=1S/C24H38N4O6/c1-15(2)25-24(31)26-18-8-9-19-20(10-18)34-13-17(4)28(22(29)14-32-6)11-16(3)21(33-7)12-27(5)23(19)30/h8-10,15-17,21H,11-14H2,1-7H3,(H2,25,26,31)/t16-,17-,21+/m1/s1	478.583	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC		chebi:24995		lincs	LSM-22063;	;formula	C24H38N4O6
chebi:102707				2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		InChI=1S/C19H26N2O6/c1-21(2)9-17(23)20-11-4-5-15-13(6-11)14-7-12(8-18(24)25-3)26-16(10-22)19(14)27-15/h4-6,12,14,16,19,22H,7-10H2,1-3H3,(H,20,23)/t12-,14+,16+,19-/m1/s1	C19H26N2O6	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)OC	378.420	IMIOHDVFACJXOK-BDOZRKEQSA-N		chebi:22475		lincs	LSM-14054;	;formula	C19H26N2O6
chebi:112683				4-[3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-1-oxopropyl]-1-piperazinecarboxylic acid ethyl ester		C16H20N4O5S	WBONBWCZIDQLCB-UHFFFAOYSA-N	CCOC(=O)N1CCN(CC1)C(=O)CCN2C(=O)C3=C(C=CS3)NC2=O	380.421	InChI=1S/C16H20N4O5S/c1-2-25-16(24)19-8-6-18(7-9-19)12(21)3-5-20-14(22)13-11(4-10-26-13)17-15(20)23/h4,10H,2-3,5-9H2,1H3,(H,17,23)				lincs	LSM-24093;	;formula	C16H20N4O5S
chebi:34541				Argiotoxin 636		FTNICLJXPYLDAH-GOTSBHOMSA-N	Argiopin	N[C@@H](CCCNC(N)=N)C(=O)NCCCNCCCNCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O	InChI=1S/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/t22-,23-/m0/s1	636.788	C29H52N10O6	Argiotoxin 636		chebi:51569		cas	108687-79-2;	;kegg	C13927;	;formula	C29H52N10O6
chebi:44212		chebi:44149	chebi:44318	chebi:44105	chebi:64346		N-methyl-L-valine		N-methylvaline	131.17290	CN[C@@H](C(C)C)C(O)=O	MaVal	(2S)-3-methyl-2-(methylamino)butanoic acid	InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1	AKCRVYNORCOYQT-YFKPBYRVSA-N	C6H13NO2	methylvaline	N-methyl-L-valine		chebi:64348	chebi:21752		pdbechem	MVA;	;formula	131.17290	C6H13NO2;	;cas	2480-23-1;	;reaxys	1721712;	;pmid	7591184	50761	20024144;	;metacyc	CPD0-1059
chebi:89509				2-Pentylthiophene		C9H14S	154.274	InChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3	2-Pentyl-Thiophene	1-Methylbutylthiophene	C=1C=CSC1CCCCC	NOYVOSGVFSEKPR-UHFFFAOYSA-N	2-N-Pentylthiophene	2-pentylthiophene	2-N-Amylthiophene				cas	4861-58-9;	;hmdb	HMDB40240;	;pmid	24657864;	;formula	C9H14S
chebi:65974				glochierioside B		[H][C@]1(OC[C@@H](O)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)C[C@@H](OC(=O)c5ccccc5)[C@]4(CO)[C@@H](O)C[C@@]32C)C1(C)C	873.07690	22beta-benzoyloxy-3beta,16beta,28-trihydroxyolean-12-ene 3-O-[beta-D-glucopyranosyl-(1->3)-beta-D-xylopyranoside]	(3beta,16beta,22beta)-3-{[3-O-(beta-D-glucopyranosyl)-beta-D-xylopyranosyl]oxy}-16,28-dihydroxyolean-12-en-22-yl benzoate	C48H72O14	InChI=1S/C48H72O14/c1-43(2)19-27-26-13-14-31-45(5)17-16-33(61-41-38(56)39(28(51)23-58-41)62-42-37(55)36(54)35(53)29(22-49)59-42)44(3,4)30(45)15-18-46(31,6)47(26,7)20-32(52)48(27,24-50)34(21-43)60-40(57)25-11-9-8-10-12-25/h8-13,27-39,41-42,49-56H,14-24H2,1-7H3/t27-,28+,29+,30-,31+,32-,33-,34+,35+,36-,37+,38+,39-,41-,42-,45-,46+,47+,48-/m0/s1	GRNFGBBADZIGAQ-OPHXPXDDSA-N		chebi:36054		pmid	19122328;	;formula	C48H72O14;	;reaxys	19204939
chebi:10276				alpha-ergocryptine		C32H41N5O5	12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)ergotaman-3',6',18-trione	YDOTUXAWKBPQJW-NSLWYYNWSA-N	12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman	575.69840	alpha-Ergocryptine	[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34	12'-hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione	InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1				cas	511-09-1;	;lincs	LSM-3664;	;kegg	C07545;	;formula	C32H41N5O5;	;beilstein	78810;	;patent	US2447214;	;knapsack	C00001721
chebi:3348				Candesartan cilexetil		InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)	Candesartan cilexetil	610.661	CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1	C33H34N6O6	GHOSNRCGJFBJIB-UHFFFAOYSA-N				cas	145040-37-5;	;lincs	LSM-1716;	;kegg	D00626	C07709;	;formula	C33H34N6O6
chebi:95633				N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-pyridinecarboxamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@H]1CN(C)C(=O)C3=CC=NC=C3)[C@@H](C)CO	499.624	C26H33N3O5S	InChI=1S/C26H33N3O5S/c1-18(2)6-7-21-8-9-25-23(14-21)34-24(16-28(5)26(31)22-10-12-27-13-11-22)19(3)15-29(20(4)17-30)35(25,32)33/h8-14,18-20,24,30H,15-17H2,1-5H3/t19-,20+,24+/m1/s1	YTUJKVHLLCOJEP-NMMYMHLASA-N		chebi:25529		lincs	LSM-7012;	;formula	C26H33N3O5S
chebi:87668				magenta II		dimethyl fuchsin	InChI=1S/C21H21N3.ClH/c1-13-11-16(5-9-19(13)23)21(15-3-7-18(22)8-4-15)17-6-10-20(24)14(2)12-17;/h3-12,22H,23-24H2,1-2H3;1H	Carbol-fuchsin	C=1C(=CC(=C(C1)N)C)C(=C2C=CC(=N)C=C2)C=3C=C(C(=CC3)N)C.Cl	4-[bis(4-amino-3-methylphenyl)methylidene]cyclohexa-2,5-dien-1-iminium chloride	YCIVZWKFFBDLTG-UHFFFAOYSA-N	351.873	4,4'-[(4-iminocyclohexa-2,5-dien-1-ylidene)methylene]bis(2-methylaniline) hydrochloride	C21H22ClN3	4-((4-Amino-m-tolyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl)-o-toluidine monohydrochloride				cas	4197-24-4;	;pmid	23977956;	;formula	C21H22ClN3;	;reaxys	18366209
chebi:104377				1-(2-chlorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		553.073	InChI=1S/C25H33ClN4O6S/c1-16-13-30(37(5,33)34)17(2)15-36-22-11-10-18(12-19(22)24(31)29(3)14-23(16)35-4)27-25(32)28-21-9-7-6-8-20(21)26/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17-,23-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C	C25H33ClN4O6S	ZAUBETAXUYVFOB-SEPYTNNBSA-N		chebi:24995		lincs	LSM-15741;	;formula	C25H33ClN4O6S
chebi:38221				fumonisin B1		FB1	UVBUBMSSQKOIBE-DSLOAKGESA-N	Macrofusine	721.83000	(2R,2'R)-2,2'-{[(5R,6R,7S,9S,11R,16R,18S,19S)-19-amino-11,16,18-trihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioic acid	InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1	CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O	C34H59NO15	Fumonisin B1		chebi:38224		kegg	C19241;	;formula	C34H59NO15;	;lipid_maps_instance	LMSP01080022;	;cas	116355-83-0;	;pmid	21266524	19354245	15713342	14729403	19922747	15703925	18612046	11304035	11852482	15499968	16221962	11359696	11105999	11522378;	;metacyc	CPD-13181
chebi:64624				microcin B17		InChI=1S/C118H188N48O53S4/c1-7-53(5)100(165-98(201)40-148-116(216)99(122)52(3)4)117(217)149-30-88(191)132-21-79(182)129-19-77(180)127-17-75(178)125-15-73(176)124-16-74(177)126-18-76(179)128-20-78(181)130-22-80(183)133-35-93(196)155-64(45-171)112(212)164-67(48-221)109(209)145-29-87(190)135-31-89(192)151-56(9-10-70(119)173)102(202)140-24-82(185)131-23-81(184)134-36-94(197)157-66(47-220)108(208)144-28-86(189)139-37-95(198)158-69(50-223)115(215)163-65(46-172)113(213)161-59(13-72(121)175)104(204)146-39-97(200)159-68(49-222)114(214)162-62(43-169)107(207)143-27-85(188)136-32-90(193)152-58(12-71(120)174)103(203)141-25-83(186)137-33-91(194)153-60(41-167)105(205)142-26-84(187)138-34-92(195)154-61(42-168)106(206)147-38-96(199)156-63(44-170)111(211)160-57(11-55-14-123-51-150-55)110(210)166-101(118(218)219)54(6)8-2/h14,51-54,56-69,99-101,167-172,220-223H,7-13,15-50,122H2,1-6H3,(H2,119,173)(H2,120,174)(H2,121,175)(H,123,150)(H,124,176)(H,125,178)(H,126,177)(H,127,180)(H,128,179)(H,129,182)(H,130,181)(H,131,185)(H,132,191)(H,133,183)(H,134,184)(H,135,190)(H,136,188)(H,137,186)(H,138,187)(H,139,189)(H,140,202)(H,141,203)(H,142,205)(H,143,207)(H,144,208)(H,145,209)(H,146,204)(H,147,206)(H,148,216)(H,149,217)(H,151,192)(H,152,193)(H,153,194)(H,154,195)(H,155,196)(H,156,199)(H,157,197)(H,158,198)(H,159,200)(H,160,211)(H,161,213)(H,162,214)(H,163,215)(H,164,212)(H,165,201)(H,166,210)(H,218,219)/t53-,54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,99-,100-,101-/m0/s1	Val-Gly-Ile-Gly-Gly-Gly-Gly-Gly-Gly-Gly-Gly-Gly-Gly-Ser-Cys-Gly-Gly-Gln-Gly-Gly-Gly-Cys-Gly-Gly-Cys-Ser-Asn-Gly-Cys-Ser-Gly-Gly-Asn-Gly-Gly-Ser-Gly-Gly-Ser-Gly-Ser-His-Ile	L-valylglycyl-L-isoleucylglycylglycylglycylglycylglycylglycylglycylglycylglycylglycyl-L-seryl-L-cysteinylglycylglycyl-L-glutaminylglycylglycylglycyl-L-cysteinylglycylglycyl-L-cysteinyl-L-seryl-L-asparaginylglycyl-L-cysteinyl-L-serylglycylglycyl-L-asparaginylglycylglycyl-L-serylglycylglycyl-L-serylglycyl-L-seryl-L-histidyl-L-isoleucine	C118H188N48O53S4	VGIGGGGGGGGGGSCGGQGGGCGGCSNGCSGGNGGSGGSGSHI	DPWKTZRJGMZNFS-IGRUFWJISA-N	3255.30500	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(O)=O		chebi:64627		pmid	21628468	11571616	21235262	21429787	3329729	8183941	3034869	2989247	3519858	2993228	11222617	3086495	8895467;	;formula	C118H188N48O53S4;	;reaxys	21321681
chebi:116671				2-fluoro-N-[2,2,2-trichloro-1-[[(4-methoxy-2-nitroanilino)-sulfanylidenemethyl]amino]ethyl]acetamide		C12H12Cl3FN4O4S	MTIKLEXJGDGAHT-UHFFFAOYSA-N	InChI=1S/C12H12Cl3FN4O4S/c1-24-6-2-3-7(8(4-6)20(22)23)17-11(25)19-10(12(13,14)15)18-9(21)5-16/h2-4,10H,5H2,1H3,(H,18,21)(H2,17,19,25)	COC1=CC(=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)CF)[N+](=O)[O-]	433.672		chebi:35618		lincs	LSM-28126;	;formula	C12H12Cl3FN4O4S
chebi:2501				Aethusin		Aethusin	CC\\C=C\\C=C\\C#CC#C\\C=C\\C	C13H14	170.251	InChI=1S/C13H14/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5-6,8,10,12H,4H2,1-2H3/b5-3+,8-6+,12-10+	OUUDSRYJNWAHPD-FIXGFOPZSA-N		chebi:59831		cas	463-34-3;	;kegg	C08395;	;knapsack	C00001272;	;formula	C13H14
chebi:70436				platycodin D		InChI=1S/C57H92O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-60)31(52)9-10-53(30,5)54(24,6)15-32(57)65/h7,23,25-49,58-73,75H,8-22H2,1-6H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52+,53+,54+,56+,57+/m0/s1	[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@]([H])(O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O	C57H92O28	1225.32360	Olean-12-en-28-oic acid, 3-(beta-D-glucopyranosyloxy)-2,16,23,24-tetrahydroxy-, O-D-apio-beta-D-furanosyl-(1->3)-O-beta-D-xylopyranosyl-(1->4)-O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-L-arabinopyranosyl ester, (2beta,3beta,16alpha)-	CYBWUNOAQPMRBA-NDTOZIJESA-N				cas	58479-68-8;	;kegg	C17410;	;pmid	20939516;	;formula	C57H92O28
chebi:98048				2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		QQFBCVYCCQBHCE-ASASOQJESA-N	422.518	InChI=1S/C25H30N2O4/c1-26(2)18-7-8-22-20(11-18)21-12-19(30-23(15-28)25(21)31-22)13-24(29)27-10-9-16-5-3-4-6-17(16)14-27/h3-8,11,19,21,23,25,28H,9-10,12-15H2,1-2H3/t19-,21-,23+,25+/m1/s1	C25H30N2O4	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)N4CCC5=CC=CC=C5C4				lincs	LSM-9427;	;formula	C25H30N2O4
chebi:125630				4-(1,3-dioxo-2-benzo[de]isoquinolinyl)-N-hydroxybutanamide		C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCC(=O)NO	InChI=1S/C16H14N2O4/c19-13(17-22)8-3-9-18-15(20)11-6-1-4-10-5-2-7-12(14(10)11)16(18)21/h1-2,4-7,22H,3,8-9H2,(H,17,19)	C16H14N2O4	GBPSCCPAXYTNMB-UHFFFAOYSA-N	298.294				lincs	LSM-37186;	;formula	C16H14N2O4
chebi:47277				N(2)-\{[(1R)-1-(4-bromophenyl)ethyl]carbamoyl\}-L-asparaginyl-N-\{(1S)-4-carbamimidamido-1-[(S)-(2S)-2,3-dihydro-1,3-thiazol-2-yl(hydroxy)methyl]butyl\}-L-valinamide		N~2~-({[(1R)-1-(4-BROMOPHENYL)ETHYL]AMINO}CARBONYL)ASPARAGINYL-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[2,3-DIHYDRO-1,3-THIAZOL-2-YL(HYDROXY)METHYL]BUTYL}VALINAMIDE	JOESWSPHHQIQBV-JJYDKGGZSA-N	C27H42BrN9O5S	InChI=1S/C27H42BrN9O5S/c1-14(2)21(24(41)35-18(5-4-10-33-26(30)31)22(39)25-32-11-12-43-25)37-23(40)19(13-20(29)38)36-27(42)34-15(3)16-6-8-17(28)9-7-16/h6-9,11-12,14-15,18-19,21-22,25,32,39H,4-5,10,13H2,1-3H3,(H2,29,38)(H,35,41)(H,37,40)(H4,30,31,33)(H2,34,36,42)/t15-,18+,19+,21+,22+,25+/m1/s1	684.65004	N~2~-{[(1R)-1-(4-bromophenyl)ethyl]carbamoyl}-L-asparaginyl-N-{(1S)-4-carbamimidamido-1-[(S)-(2S)-2,3-dihydro-1,3-thiazol-2-yl(hydroxy)methyl]butyl}-L-valinamide	[H]O[C@]([H])([C@]1([H])SC([H])=C([H])N1[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)N([H])[C@@]([H])(c1c([H])c([H])c(Br)c([H])c1[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N\\[H])\\N([H])[H]		chebi:46761		pdbechem	BUK;	;formula	C27H42BrN9O5S
chebi:79030				S-adenosyl-3-thiopropylamine		5'-S-(3-aminopropyl)-5'-thioadenosine	InChI=1S/C13H20N6O3S/c14-2-1-3-23-4-7-9(20)10(21)13(22-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1	NCCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	340.40100	C13H20N6O3S	FUSRAALGPJJIRO-QYVSTXNMSA-N		chebi:16385	chebi:26953		cas	53186-57-5;	;pdbechem	DSH;	;reaxys	577457;	;formula	C13H20N6O3S;	;pmid	6621400	7396856	942371
chebi:77393				tripalmitin		Glycerin tripalmitate	Glyceryl trihexadecanoate	TG 16:0/16:0/16:0	1,2,3-propanetriyl trihexadecanoate	trihexadecanoylglycerol	807.32020	InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3	TG(16:0/16:0/16:0)	Palmitic acid triglycerin ester	C51H98O6	PVNIQBQSYATKKL-UHFFFAOYSA-N	propane-1,2,3-triyl trihexadecanoate	1,2,3-trihexadecanoylglycerol	tripalmitoylglycerol	1,2,3-Propanetriol trihexadecanoate	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	Triglyceryl palmitate	Palmitic triglyceride	Hexadecanoic acid, 1,2,3-propanetriyl ester	Glyceryl tripalmitate	Glycerol tripalmitate		chebi:17855		beilstein	1811188;	;hmdb	HMDB05356;	;formula	C51H98O6;	;lipid_maps_instance	LMGL03010001;	;cas	555-44-2;	;pmid	22360498	21740098;	;reaxys	1811188
chebi:99474				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C27H35N3O5/c1-6-25(31)30-15-18(2)24(34-5)16-29(4)27(33)22-13-12-21(14-23(22)35-17-19(30)3)28-26(32)20-10-8-7-9-11-20/h7-14,18-19,24H,6,15-17H2,1-5H3,(H,28,32)/t18-,19-,24-/m1/s1	C27H35N3O5	OTFQVXLKCTXKNS-KHCICDEESA-N	CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)OC[C@H]1C)C)OC)C	481.585		chebi:24995		lincs	LSM-10853;	;formula	C27H35N3O5
chebi:104742				(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		525.724	InChI=1S/C31H47N3O4/c1-23-19-34(24(2)22-35)31(36)28-18-27(32(4)5)15-16-29(28)38-25(3)12-10-11-17-37-30(23)21-33(6)20-26-13-8-7-9-14-26/h7-9,13-16,18,23-25,30,35H,10-12,17,19-22H2,1-6H3/t23-,24-,25-,30+/m0/s1	OPCOPDBCCFUTHV-DNHJLFCISA-N	C31H47N3O4	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3		chebi:24995		lincs	LSM-16105;	;formula	C31H47N3O4
chebi:67397				chermesinone B		316.34840	InChI=1S/C18H20O5/c1-5-9(2)16(20)14-15-12-8-22-10(3)6-11(12)7-13(19)18(15,4)23-17(14)21/h6-9,14-15H,5H2,1-4H3/t9-,14-,15+,18-/m0/s1	C18H20O5	MZMGICPQNSXAGE-SRSSHDMCSA-N	rel-(6aR,9S,9aS)-3,6a-dimethyl-9-[(2S)-2-methylbutanoyl]-9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione	CC[C@H](C)C(=O)[C@@H]1[C@H]2C3=COC(C)=CC3=CC(=O)[C@]2(C)OC1=O		chebi:37581	chebi:51689		pmid	21510637;	;formula	C18H20O5;	;reaxys	21548619
chebi:114632				N-[[5-(4-morpholinyl)-2-thiophenyl]methylideneamino]-N-phenylaniline		363.478	C21H21N3OS	InChI=1S/C21H21N3OS/c1-3-7-18(8-4-1)24(19-9-5-2-6-10-19)22-17-20-11-12-21(26-20)23-13-15-25-16-14-23/h1-12,17H,13-16H2	C1COCCN1C2=CC=C(S2)C=NN(C3=CC=CC=C3)C4=CC=CC=C4	LKKAEMXPPQJMQQ-UHFFFAOYSA-N				lincs	LSM-26094;	;formula	C21H21N3OS
chebi:133391				prostaglandin B2(1-)		InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t17-/m0/s1	C=1(C(CCC1/C=C/[C@H](CCCCC)O)=O)C/C=C\\CCCC([O-])=O	prostaglandin B2	333.443	Prostaglandin B2	C20H29O4	PGB2	PRFXRIUZNKLRHM-HKVRTXJWSA-M		chebi:26335		formula	C20H29O4
chebi:70445				2''O-acetylpolygalacin D2		1413.50150	C65H104O33	InChI=1S/C65H104O33/c1-25-45(93-52-43(81)46(31(73)21-86-52)94-57-50(83)64(85,23-69)24-88-57)42(80)49(90-26(2)70)56(89-25)96-48-37(75)30(72)20-87-55(48)98-58(84)65-14-13-59(3,4)15-28(65)27-9-10-35-60(5)16-29(71)51(61(6,22-68)34(60)11-12-62(35,7)63(27,8)17-36(65)74)97-54-44(82)47(39(77)33(19-67)92-54)95-53-41(79)40(78)38(76)32(18-66)91-53/h9,25,28-57,66-69,71-83,85H,10-24H2,1-8H3/t25-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38+,39+,40-,41+,42+,43+,44+,45-,46-,47-,48+,49+,50-,51-,52-,53-,54-,55-,56-,57-,60-,61+,62+,63+,64+,65+/m0/s1	GASXVTWMSSHPAL-NOLBUNRUSA-N	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@@]3([H])O[C@@H]3O[C@@H](C)[C@]([H])(O[C@@H]4OC[C@@H](O)[C@]([H])(O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3OC(C)=O)[C@@]2(C)CO)[C@@H]1O				pmid	20939516;	;formula	C65H104O33
chebi:111943				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=NC=C3)C	InChI=1S/C27H36N4O5/c1-6-7-25(32)29-21-8-9-23-22(14-21)27(34)30(4)16-24(35-5)18(2)15-31(19(3)17-36-23)26(33)20-10-12-28-13-11-20/h8-14,18-19,24H,6-7,15-17H2,1-5H3,(H,29,32)/t18-,19+,24-/m0/s1	PWNDPCFAFIGLCA-GLDPYIMESA-N	496.600	C27H36N4O5		chebi:24995		lincs	LSM-23356;	;formula	C27H36N4O5
chebi:117765				1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C29H45N5O6	559.699	YDWJBUOXSRVMJV-RNVDEAKXSA-N	InChI=1S/C29H45N5O6/c1-18-15-34(19(2)17-35)28(36)24-14-23(30-29(37)31-27-21(4)32-40-22(27)5)11-12-25(24)39-20(3)10-8-9-13-38-26(18)16-33(6)7/h11-12,14,18-20,26,35H,8-10,13,15-17H2,1-7H3,(H2,30,31,37)/t18-,19-,20-,26-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-29214;	;formula	C29H45N5O6
chebi:67816				6'-de-O-acetylcupacinoside		C38H60O13	(2E,6E,10E)-3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraen-1-yl 2-O-(2,3,4-tri-O-acetyl-6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	724.87520	PGXNHZIZPQGRHQ-QPBQINIHSA-N	InChI=1S/C38H60O13/c1-22(2)13-10-14-23(3)15-11-16-24(4)17-12-18-25(5)19-20-45-37-34(32(44)31(43)30(21-39)50-37)51-38-36(49-29(9)42)35(48-28(8)41)33(26(6)46-38)47-27(7)40/h13,15,17,19,26,30-39,43-44H,10-12,14,16,18,20-21H2,1-9H3/b23-15+,24-17+,25-19+/t26-,30+,31+,32-,33-,34+,35+,36+,37+,38-/m0/s1	[H][C@@]1(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C				pmid	21438586;	;formula	C38H60O13
chebi:3006				Belladonnine		CN1C2CCC1C[C@H](C2)OC(=O)[C@H]1CC[C@](C(=O)O[C@H]2CC3CCC(C2)N3C)(c2ccccc2)c2ccccc12	Belladonnine	C34H42N2O4	542.710	InChI=1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3/t23?,24?,25?,26?,27?,28?,30-,34-/m0/s1	GERIGMSHTUAXSI-KZYONXTKSA-N				cas	510-25-8;	;kegg	C10845;	;knapsack	C00002278;	;formula	C34H42N2O4
chebi:105911				4-chloro-N-(3,4-dimethoxyphenyl)-2-thieno[3,2-c]quinolinecarboxamide		C20H15ClN2O3S	COC1=C(C=C(C=C1)NC(=O)C2=CC3=C(S2)C4=CC=CC=C4N=C3Cl)OC	398.864	RQGBASQSCCTIKS-UHFFFAOYSA-N	InChI=1S/C20H15ClN2O3S/c1-25-15-8-7-11(9-16(15)26-2)22-20(24)17-10-13-18(27-17)12-5-3-4-6-14(12)23-19(13)21/h3-10H,1-2H3,(H,22,24)				lincs	LSM-17272;	;formula	C20H15ClN2O3S
chebi:106685				2-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		LHCHELWHGOXDMN-KHYOSLBOSA-N	C21H33N3O5	InChI=1S/C21H33N3O5/c1-14-10-23(3)15(2)12-29-18-9-16(22-20(25)13-27-5)7-8-17(18)21(26)24(4)11-19(14)28-6/h7-9,14-15,19H,10-13H2,1-6H3,(H,22,25)/t14-,15+,19-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C	407.505		chebi:24995		lincs	LSM-18043;	;formula	C21H33N3O5
chebi:59383				2-Me-alpha-D-Fucp4NAc-(1->4)-beta-D-GlcpA		GPL-25 terminal disaccharide	4-O-(4-acetamido-4,6-dideoxy-2-O-methyl-alpha-L-galactopyranosyl)-beta-D-glucopyranuronic acid	2-Me-alpha-L-Fuc4NAc-(1->4)-beta-D-GlcA	395.35910	C15H25NO11	CNQNSKKTSAQQTD-WESIPVNNSA-N	4-acetamido-4-deoxy-2-O-methyl-alpha-L-fucopyranosyl-(1->4)-beta-D-glucopyranuronic acid	CO[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(O)=O	4-acetamido-4,6-dideoxy-2-O-methyl-alpha-L-galactopyranosyl-(1->4)-beta-D-glucopyranuronic acid	InChI=1S/C15H25NO11/c1-4-6(16-5(2)17)7(18)11(24-3)15(25-4)27-10-8(19)9(20)14(23)26-12(10)13(21)22/h4,6-12,14-15,18-20,23H,1-3H3,(H,16,17)(H,21,22)/t4-,6+,7+,8+,9+,10-,11-,12-,14+,15-/m0/s1	4-O-(4-acetamido-4-deoxy-2-O-methyl-alpha-L-fucopyranosyl)-beta-D-glucopyranuronic acid				pmid	1284113;	;formula	C15H25NO11
chebi:95983				2-cyclopropyl-N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		DUJQZBWFZFXOJW-AXHZCLLHSA-N	C27H35N3O4	465.586	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)C(=O)CC4CC4)[C@@H](C)CO	InChI=1S/C27H35N3O4/c1-17-7-5-6-8-22(17)21-12-23-26(28-13-21)34-24(15-29(4)25(32)11-20-9-10-20)18(2)14-30(27(23)33)19(3)16-31/h5-8,12-13,18-20,24,31H,9-11,14-16H2,1-4H3/t18-,19-,24+/m0/s1				lincs	LSM-7362;	;formula	C27H35N3O4
chebi:106329				N-[[(4R,5S)-8-(4-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO	501.597	C25H31N3O6S	InChI=1S/C25H31N3O6S/c1-17-13-28(18(2)15-29)35(31,32)24-10-9-21(20-7-5-19(12-26)6-8-20)11-22(24)34-23(17)14-27(3)25(30)16-33-4/h5-11,17-18,23,29H,13-16H2,1-4H3/t17-,18-,23-/m1/s1	CUOJNPIZUFXRHX-PMAPCBKXSA-N		chebi:18379		lincs	LSM-17689;	;formula	C25H31N3O6S
chebi:75969				1-(3-O-sulfo-beta-D-galactosyl)-N-(2R)-2-hydroxytetracosenoylsphingosine(1-)		2-hydroxytetracosenoylsulfatide(1-)	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC(=O)[C@H](O)[*]	904.6183291	C48H90NO12S	2-hydroxytetracosenoylgalactosylceramide sulfate(1-)	1-(3-O-sulfo-beta-D-galactosyl)-N-(2R)-2-hydroxy-tetracosaenoylsphingosine		chebi:75956		formula	C48H90NO12S
chebi:116578				5-(3,3-dimethyl-2-oxobutoxy)-3,4,7-trimethyl-1-benzopyran-2-one		C18H22O4	302.366	CC1=CC2=C(C(=C(C(=O)O2)C)C)C(=C1)OCC(=O)C(C)(C)C	InChI=1S/C18H22O4/c1-10-7-13(21-9-15(19)18(4,5)6)16-11(2)12(3)17(20)22-14(16)8-10/h7-8H,9H2,1-6H3	WADWDCTUKOOASN-UHFFFAOYSA-N				lincs	LSM-28033;	;formula	C18H22O4
chebi:103690				N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		553.734	InChI=1S/C32H47N3O5/c1-23-20-35(24(2)22-36)32(38)28-19-27(33(4)5)15-16-29(28)40-25(3)12-10-11-17-39-30(23)21-34(6)31(37)18-26-13-8-7-9-14-26/h7-9,13-16,19,23-25,30,36H,10-12,17-18,20-22H2,1-6H3/t23-,24+,25-,30-/m0/s1	ZGCRSIABJPRXFC-SODQHWRNSA-N	C32H47N3O5	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3		chebi:24995		lincs	LSM-15034;	;formula	C32H47N3O5
chebi:73890				Gly-Cys		178.21000	InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	Glycyl-Cysteine	Gly-L-Cys	glycylcysteine	GC	glycyl-L-cysteine	NCC(=O)N[C@@H](CS)C(O)=O	MFBYPDKTAJXHNI-VKHMYHEASA-N	C5H10N2O3S		chebi:46761		hmdb	HMDB28838;	;reaxys	1709363;	;formula	C5H10N2O3S
chebi:63043				potassium nitrate		Kaliumnitrat	FGIUAXJPYTZDNR-UHFFFAOYSA-N	Saltpeter	KNO3	101.10320	Niter	saltpetre	InChI=1S/K.NO3/c;2-1(3)4/q+1;-1	Nitric acid, potassium salt	Nitrate of potash	[K+].[O-][N+]([O-])=O	Nitre	Salt peter	potassium nitrate				wikipedia	Potassium_nitrate;	;kegg	D02051;	;formula	KNO3;	;cas	7757-79-1;	;pmid	21566718	20062955	21905227	21770249;	;reaxys	16014598
chebi:118818				N-[(3,5-difluorophenyl)methyl]-2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[(2-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		COC1=CC=CC=C1S(=O)(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=CC(=C3)F)F	C22H24F2N2O6S	VAIOXDFGBLKFCW-NSHGMRRFSA-N	482.499	InChI=1S/C22H24F2N2O6S/c1-31-19-4-2-3-5-21(19)33(29,30)26-18-7-6-17(32-20(18)13-27)11-22(28)25-12-14-8-15(23)10-16(24)9-14/h2-10,17-18,20,26-27H,11-13H2,1H3,(H,25,28)/t17-,18+,20-/m0/s1		chebi:35358		lincs	LSM-30267;	;formula	C22H24F2N2O6S
chebi:123114				2-[(1R,3R,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5CC5	InChI=1S/C24H33N3O5/c28-13-21-23-19(10-17(31-21)11-22(29)25-12-14-5-6-14)18-9-16(7-8-20(18)32-23)27-24(30)26-15-3-1-2-4-15/h7-9,14-15,17,19,21,23,28H,1-6,10-13H2,(H,25,29)(H2,26,27,30)/t17-,19-,21-,23+/m1/s1	443.537	ZRCRXWGBTMXJDJ-LHWDRQQYSA-N	C24H33N3O5				lincs	LSM-34557;	;formula	C24H33N3O5
chebi:117792				1-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	582.775	InChI=1S/C33H50N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h7-9,13-16,18,23-26,31,38H,10-12,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25+,26+,31-/m1/s1	SIHQACFNVCTPOW-SQRAXXTESA-N	C33H50N4O5		chebi:24995		lincs	LSM-29241;	;formula	C33H50N4O5
chebi:98222				3,3,3-trifluoro-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-8-(1-methylimidazol-4-yl)sulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		575.603	ZYJJQNOXPHIYRR-RZQQEMMASA-N	InChI=1S/C24H32F3N5O6S/c1-15-10-32(39(35,36)22-12-30(3)14-28-22)16(2)13-38-19-8-17(29-21(33)9-24(25,26)27)6-7-18(19)23(34)31(4)11-20(15)37-5/h6-8,12,14-16,20H,9-11,13H2,1-5H3,(H,29,33)/t15-,16+,20+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C3=CN(C=N3)C	C24H32F3N5O6S		chebi:24995		lincs	LSM-9601;	;formula	C24H32F3N5O6S
chebi:89905				Sialyllacto-N-neotetraose c		O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-delta-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)-delta-Glucose	998.886	SXMGGNXBTZBGLU-IBUUTZGMSA-N	LS-tetrasaccharide c	[C@H]1(O[C@@](C[C@@H]([C@H]1NC(=O)C)O)(OCC2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]([C@H](O)CO)[C@@H]([C@@H](O)C=O)O)O)CO)O)O)O)C(=O)O)[C@@H]([C@@H](CO)O)O	(2R,4S,5R,6R)-2-{[(3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid	InChI=1S/C37H62N2O29/c1-10(45)38-19-12(47)3-37(36(59)60,68-31(19)22(52)14(49)5-41)61-9-18-23(53)26(56)27(57)34(64-18)66-30-17(8-44)63-33(20(25(30)55)39-11(2)46)67-32-24(54)16(7-43)62-35(28(32)58)65-29(15(50)6-42)21(51)13(48)4-40/h4,12-35,41-44,47-58H,3,5-9H2,1-2H3,(H,38,45)(H,39,46)(H,59,60)/t12-,13-,14+,15+,16+,17+,18?,19+,20+,21+,22+,23-,24-,25+,26-,27+,28+,29+,30+,31+,32-,33-,34-,35-,37+/m0/s1	O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-beta-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-D-Glucose	C37H62N2O29	SLNT-c	LSTc				cas	64003-55-0;	;hmdb	HMDB06593;	;pmid	11471815	10683228;	;formula	C37H62N2O29
chebi:112179				5-(2-fluorophenoxy)-1-methyl-3-nitro-1,2,4-triazole		CN1C(=NC(=N1)[N+](=O)[O-])OC2=CC=CC=C2F	InChI=1S/C9H7FN4O3/c1-13-9(11-8(12-13)14(15)16)17-7-5-3-2-4-6(7)10/h2-5H,1H3	HZUOUSAGAHJDRC-UHFFFAOYSA-N	C9H7FN4O3	238.176		chebi:35618		lincs	LSM-23591;	;formula	C9H7FN4O3
chebi:36633				acetic benzoic anhydride		acetic benzoic anhydride	164.15802	C9H8O3	InChI=1S/C9H8O3/c1-7(10)12-9(11)8-5-3-2-4-6-8/h2-6H,1H3	CXBNMPMLFONTPO-UHFFFAOYSA-N	CC(=O)OC(=O)c1ccccc1				beilstein	2357699;	;formula	C9H8O3
chebi:99191				(2S,3S,4S)-2-cyano-N-cyclohexyl-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]-1-azetidinecarboxamide		C25H29N3O3	419.517	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)NC4CCCCC4)CO	InChI=1S/C25H29N3O3/c1-31-21-13-11-18(12-14-21)17-7-9-19(10-8-17)24-22(15-26)28(23(24)16-29)25(30)27-20-5-3-2-4-6-20/h7-14,20,22-24,29H,2-6,16H2,1H3,(H,27,30)/t22-,23-,24+/m1/s1	UEJLJRRJJUOYFY-SMIHKQSGSA-N				lincs	LSM-10570;	;formula	C25H29N3O3
chebi:32334				dTDP-L-4-oxovancosamine		C17H27N3O13P2	LXNLHPYBLNFMEH-VRLCQRPESA-N	C[C@@H]1O[C@@H](C[C@](C)(N)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	InChI=1S/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/t9-,10-,11+,12+,13+,17-/m0/s1	543.357	dTDP-L-4-oxovancosamine				kegg	C12320;	;formula	C17H27N3O13P2
chebi:107698				[2-[(2-bromophenyl)methoxy]phenyl]-[4-(2-pyrimidinyl)-1-piperazinyl]methanone		OBSNIISSPCGHGL-UHFFFAOYSA-N	C22H21BrN4O2	453.332	InChI=1S/C22H21BrN4O2/c23-19-8-3-1-6-17(19)16-29-20-9-4-2-7-18(20)21(28)26-12-14-27(15-13-26)22-24-10-5-11-25-22/h1-11H,12-16H2	C1CN(CCN1C2=NC=CC=N2)C(=O)C3=CC=CC=C3OCC4=CC=CC=C4Br				lincs	LSM-19077;	;formula	C22H21BrN4O2
chebi:131096				(2R)-2-[(4S,5S)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C20H31N3O4S/c1-15-13-23(16(2)14-24)28(25,26)20-9-8-17(7-6-10-22(4)5)11-18(20)27-19(15)12-21-3/h8-9,11,15-16,19,21,24H,10,12-14H2,1-5H3/t15-,16+,19+/m0/s1	YIDCJSIMEGPZQS-FRQCXROJSA-N	409.545	C20H31N3O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CNC)[C@H](C)CO		chebi:35618		lincs	LSM-42644;	;formula	C20H31N3O4S
chebi:33476				diphosphorus(.1+)		GSQBFINVLXKPNU-UHFFFAOYSA-N	P#P(.+)	P2(+)	diphosphorus(.1+)	P2	diphosphorus(1+)	61.94752	InChI=1S/P2/c1-2/q+1	P#[P+]		chebi:33475		formula	P2
chebi:32544		chebi:14650	chebi:22851	chebi:25530		nicotinate		pyridine-3-carboxylate	122.10150	nicotinate	C6H4NO2	3-pyridinecarboxylate	InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/p-1	PVNIIMVLHYAWGP-UHFFFAOYSA-M	[O-]C(=O)c1cccnc1		chebi:38181		formula	C6H4NO2;	;gmelin	327384;	;beilstein	3539722;	;reaxys	3539722;	;pmid	21742010	21953179	17190852;	;metacyc	NIACINE
chebi:60099				2-tolyl isocyanate		Cc1ccccc1N=C=O	1-isocyanato-2-methylbenzene	o-Tolyl isocyanate	o-Methylphenyl isocyanate	2-toluene isocyanate	VAYMIYBJLRRIFR-UHFFFAOYSA-N	InChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3	Isocyanic acid, o-tolyl ester	o-Toluene isocyanate	C8H7NO	2-Methylphenyl isocyanate	2-methylphenylisocyanate	133.14730				cas	614-68-6;	;formula	C8H7NO;	;gmelin	364113;	;beilstein	507985;	;pmid	20568997;	;reaxys	507985
chebi:130727				(4-fluorophenyl)-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-thiophen-2-ylsulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)S(=O)(=O)C5=CC=CS5)C(=O)C6=CC=C(C=C6)F)CO	LNVBVXFCUCSUCE-HSZRJFAPSA-N	C28H28FN3O5S2	569.671	InChI=1S/C28H28FN3O5S2/c1-37-20-8-9-21-22(15-20)30-26-23(16-33)32(27(34)18-4-6-19(29)7-5-18)17-28(25(21)26)10-12-31(13-11-28)39(35,36)24-3-2-14-38-24/h2-9,14-15,23,30,33H,10-13,16-17H2,1H3/t23-/m1/s1				lincs	LSM-42276;	;formula	C28H28FN3O5S2
chebi:93529				4-[(1-methyl-5-tetrazolyl)thio]-5-(3-thiophenyl)thieno[2,3-d]pyrimidine		DBCSPALPUCNROA-UHFFFAOYSA-N	InChI=1S/C12H8N6S3/c1-18-12(15-16-17-18)21-11-9-8(7-2-3-19-4-7)5-20-10(9)13-6-14-11/h2-6H,1H3	CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CSC=C4	C12H8N6S3	332.431		chebi:35683		lincs	LSM-3956;	;formula	C12H8N6S3
chebi:15726		chebi:585	chebi:11224	chebi:18988		1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine		CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP(O)(=O)OCC[N+](C)(C)C	1-Acyl-2-linoleoyl-sn-glycero-3-phosphocholine	547.66160	C27H50NO8PR		chebi:16110		kegg	C04636;	;formula	C27H50NO8PR
chebi:122600				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		InChI=1S/C30H42N4O4/c1-21-17-34(18-23-9-8-14-31-16-23)22(2)20-38-27-15-25(32-29(35)24-10-6-5-7-11-24)12-13-26(27)30(36)33(3)19-28(21)37-4/h8-9,12-16,21-22,24,28H,5-7,10-11,17-20H2,1-4H3,(H,32,35)/t21-,22-,28-/m1/s1	522.680	C30H42N4O4	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4	NCAOWLICBBXJJW-DQCZWYHMSA-N		chebi:24995		lincs	LSM-34043;	;formula	C30H42N4O4
chebi:79786				6beta,17beta-Dihydroxyandrost-4-en-3-one diacetate		388.49720	CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	6beta-Hydroxytestosterone diacetate	InChI=1S/C23H32O5/c1-13(24)27-20-12-16-17-5-6-21(28-14(2)25)23(17,4)10-8-18(16)22(3)9-7-15(26)11-19(20)22/h11,16-18,20-21H,5-10,12H2,1-4H3/t16-,17-,18-,20+,21-,22+,23-/m0/s1	C23H32O5	UIYVZBDIGKEIAK-XZUVIMIXSA-N				kegg	C15284;	;formula	C23H32O5
chebi:107123				N-[(5-quinolinylamino)-sulfanylidenemethyl]benzamide		InChI=1S/C17H13N3OS/c21-16(12-6-2-1-3-7-12)20-17(22)19-15-10-4-9-14-13(15)8-5-11-18-14/h1-11H,(H2,19,20,21,22)	307.371	ZMGIOHDRVGQVCU-UHFFFAOYSA-N	C17H13N3OS	C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=CC3=C2C=CC=N3				lincs	LSM-18477;	;formula	C17H13N3OS
chebi:130597				1-[[(2S,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C26H35FN4O4	QZTNYMXCSYRQRM-QZTZHPFYSA-N	486.580	InChI=1S/C26H35FN4O4/c1-17-14-31(18(2)16-32)25(33)13-19-12-22(29(3)4)10-11-23(19)35-24(17)15-30(5)26(34)28-21-8-6-20(27)7-9-21/h6-12,17-18,24,32H,13-16H2,1-5H3,(H,28,34)/t17-,18-,24-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)F)[C@H](C)CO				lincs	LSM-42146;	;formula	C26H35FN4O4
chebi:125653				(2R)-1-[3-(trifluoromethyl)phenyl]-2-propanamine		C[C@H](CC1=CC(=CC=C1)C(F)(F)F)N	InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3/t7-/m1/s1	MLBHFBKZUPLWBD-SSDOTTSWSA-N	203.205	C10H12F3N				lincs	LSM-37214;	;formula	C10H12F3N
chebi:77205				(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoate		GLEIIPZRQAMQLG-KUBAVDMBSA-M	383.58720	all-cis-hexacosa-8,11,14,17,20,23-hexaenoate	InChI=1S/C26H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-25H2,1H3,(H,27,28)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-	C26:6(omega-3)(1-)	(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoate	C26H39O2	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC([O-])=O	(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate		chebi:76567	chebi:58950	chebi:78057		formula	C26H39O2
chebi:92828				(1S,4S)-2-(2,6-difluorophenyl)sulfonyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane		C19H18F2N2O6S2	HUFSBUXRUCQVGZ-STQMWFEESA-N	C1COC2=C(O1)C=CC(=C2)S(=O)(=O)N3C[C@@H]4C[C@H]3CN4S(=O)(=O)C5=C(C=CC=C5F)F	InChI=1S/C19H18F2N2O6S2/c20-15-2-1-3-16(21)19(15)31(26,27)23-11-12-8-13(23)10-22(12)30(24,25)14-4-5-17-18(9-14)29-7-6-28-17/h1-5,9,12-13H,6-8,10-11H2/t12-,13-/m0/s1	472.486		chebi:35358		lincs	LSM-3046;	;formula	C19H18F2N2O6S2
chebi:60427				dioleoyl phosphatidic acid		700.96590	1,2-dioleoylglycerol-3-phosphate	1,2-Dioleoyl-sn-glycero-3-phosphate	PA(18:1/18:1)[U]	PA(18:1(9Z)/18:1(9Z))[U]	C39H73O8P	MHUWZNTUIIFHAS-CLFAGFIQSA-N	Dioleoylphosphatidic acid	CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	DOPA	3-(phosphonooxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate	InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)/b19-17-,20-18-		chebi:16337		beilstein	1917928;	;cas	14268-17-8;	;pmid	1602135;	;formula	C39H73O8P;	;lipid_maps_instance	LMGP10010031
chebi:97871				1-[(4S,7S,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C28H40N4O4	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3	496.643	XLOJZIOISXYGBL-WOVHNISZSA-N	InChI=1S/C28H40N4O4/c1-19(2)29-28(34)30-23-12-13-25-24(14-23)27(33)31(5)17-26(35-6)20(3)15-32(21(4)18-36-25)16-22-10-8-7-9-11-22/h7-14,19-21,26H,15-18H2,1-6H3,(H2,29,30,34)/t20-,21-,26-/m0/s1		chebi:24995		lincs	LSM-9250;	;formula	C28H40N4O4
chebi:69246				(-)-larreatricin		4,4'-[(2S,3R,4S,5S)-3,4-dimethyloxolane-2,5-diyl]diphenol	PIBJADPEZQHMQS-CMKMFDCUSA-N	C18H20O3	InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17-,18-/m0/s1	C[C@H]1[C@@H](C)[C@H](O[C@@H]1c1ccc(O)cc1)c1ccc(O)cc1	284.34960				reaxys	4236154;	;formula	C18H20O3;	;pmid	21800856
chebi:107262				1-[2-[(3-cyano-7-methyl-2-quinolinyl)amino]ethyl]-3-[3-(4-morpholinyl)propyl]thiourea		InChI=1S/C21H28N6OS/c1-16-3-4-17-14-18(15-22)20(26-19(17)13-16)23-6-7-25-21(29)24-5-2-8-27-9-11-28-12-10-27/h3-4,13-14H,2,5-12H2,1H3,(H,23,26)(H2,24,25,29)	BYPBUCYYZAEHDB-UHFFFAOYSA-N	412.554	C21H28N6OS	CC1=CC2=C(C=C1)C=C(C(=N2)NCCNC(=S)NCCCN3CCOCC3)C#N				lincs	LSM-18616;	;formula	C21H28N6OS
chebi:69128				latrunculone A		453.54900	CAODWWDJZSOHTH-FSRSQASASA-N	(4R)-4-[(1R,4S,5Z,11Z,15R,17R)-8,17-dihydroxy-4,11-dimethyl-13-oxo-14,18-dioxabicyclo[13.3.1]nonadeca-5,11-dien-17-yl]-1,3-thiazolidin-2-one	C22H31NO7S	[H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)C(=O)\\C=C\\C(O)CC\\C(C)=C/C(=O)O2)O1	InChI=1S/C22H31NO7S/c1-13-3-5-15(24)6-8-18(25)14(2)4-7-16-10-17(29-20(26)9-13)11-22(28,30-16)19-12-31-21(27)23-19/h6,8-9,14-17,19,24,28H,3-5,7,10-12H2,1-2H3,(H,23,27)/b8-6+,13-9-/t14-,15?,16+,17+,19-,22+/m0/s1		chebi:25106		pmid	22129061;	;formula	C22H31NO7S
chebi:65812				isodrummondin D		C28H32O8	QDEXSBYEIYRPIT-UHFFFAOYSA-N	496.54890	InChI=1S/C28H32O8/c1-13(2)8-11-28(7)25(34)18(23(33)20(15(4)30)26(28)35)12-17-22(32)19(14(3)29)21(31)16-9-10-27(5,6)36-24(16)17/h8-10,31-32,34-35H,11-12H2,1-7H3	(+)-isodrummondin D	2-acetyl-6-[(6-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)methyl]-3,5-dihydroxy-4-methyl-4-(3-methylbut-2-en-1-yl)cyclohexa-2,5-dien-1-one	CC(C)=CCC1(C)C(O)=C(Cc2c(O)c(C(C)=O)c(O)c3C=CC(C)(C)Oc23)C(=O)C(C(C)=O)=C1O		chebi:51689	chebi:51867	chebi:76224	chebi:33823		cas	138169-53-6;	;pmid	1800634;	;formula	C28H32O8
chebi:82896				N-acylhexadecasphingosine-1-phosphocholine		C22H44N2O6PR	N-acylhexadecasphing-4-enine-1-phosphocholine	hexadecaceramide-1-phosphocholine	CCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	hexadecasphingomyelin		chebi:64583		formula	C22H44N2O6PR
chebi:98623				N-[(1R,3R,4aS,9aR)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C26H29ClN2O5	LDGCPXKMKGRZSF-YDOBTQPPSA-N	484.973	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	InChI=1S/C26H29ClN2O5/c27-17-5-3-16(4-6-17)13-28-24(31)12-19-11-21-20-10-18(29-25(32)9-15-1-2-15)7-8-22(20)34-26(21)23(14-30)33-19/h3-8,10,15,19,21,23,26,30H,1-2,9,11-14H2,(H,28,31)(H,29,32)/t19-,21+,23-,26-/m1/s1				lincs	LSM-10002;	;formula	C26H29ClN2O5
chebi:49491		chebi:30053	chebi:49489		dicyanoaurate(1-)		N#C[Au-]C#N	249.00143	InChI=1S/2CN.Au/c2*1-2;/q;;-1	[Au(CN)2](-)	dicyanidoaurate(1-)	bis(cyano-kappaC)aurate(1-)	dicyanoaurate(I)	MCGDAJGJWGIPGQ-UHFFFAOYSA-N	dicyanidoaurate(I)	GOLD (I) CYANIDE ION	C2AuN2	dicyanoaurate				cas	14950-87-9;	;pdbechem	AUC;	;gmelin	2560;	;molbase	154;	;formula	249.00143	C2AuN2
chebi:25447				myo-inositol pentakisphosphate		myo-inositol pentakisphosphates		chebi:18087		
chebi:51759				methacrylamide		2-methylprop-2-enamide	2-Methylacrylamide	CC(=C)C(N)=O	85.10452	Methacrylic acid amide	FQPSGWSUVKBHSU-UHFFFAOYSA-N	C4H7NO	Methacrylic amide	alpha-Methyl acrylic amide	InChI=1S/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(H2,5,6)		chebi:22216		beilstein	605397;	;cas	79-39-0;	;formula	C4H7NO
chebi:62896				dimethylallyl-UTP		uridine 5'-[P(3)-(3-methylbut-2-en-1-yl) trihydrogen triphosphate]	C14H23N2O15P3	InChI=1S/C14H23N2O15P3/c1-8(2)4-6-27-32(21,22)30-34(25,26)31-33(23,24)28-7-9-11(18)12(19)13(29-9)16-5-3-10(17)15-14(16)20/h3-5,9,11-13,18-19H,6-7H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)(H,15,17,20)/t9-,11-,12-,13-/m1/s1	552.25810	QVWOXIZAUXHYLD-OJAKKHQRSA-N	gamma,gamma-dimethylallyl uridine-triphosphate	prenyl uridine-triphosphate	CC(C)=CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	prenyl-UTP	gamma,gamma-dimethylallyl-UTP	dimethylallyl uridine-triphosphate				pmid	7753173;	;formula	C14H23N2O15P3
chebi:65425				ardisianoside A		InChI=1S/C70H116O36/c1-64(2)14-15-69-25-94-70(35(69)16-64)13-9-34-66(5)11-10-37(65(3,4)33(66)8-12-67(34,6)68(70,7)17-36(69)77)101-62-55(105-60-50(90)46(86)41(81)29(20-73)97-60)43(83)32(24-93-62)100-63-56(106-57-47(87)38(78)26(76)23-92-57)53(42(82)30(21-74)98-63)103-61-51(91)54(104-59-49(89)45(85)40(80)28(19-72)96-59)52(31(22-75)99-61)102-58-48(88)44(84)39(79)27(18-71)95-58/h26-63,71-91H,8-25H2,1-7H3/t26-,27-,28-,29-,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-,51-,52-,53+,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,66+,67-,68+,69-,70+/m1/s1	[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2(C)C	YRTDPWGTGFRWCS-NVSDYHLPSA-N	(3beta,16alpha)-16-hydroxy-13,28-epoxyoleanan-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->2)]-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside	3beta-O-beta-D-Glcp-(1->2)-{beta-D-Xylp-(1->2)-{beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Glcp-(1->3)}-beta-D-Glcp-(1->4)}-alpha-L-Arap-13beta,28-epoxy-16alpha-hydroxyoleanane	1533.64840	(-)-ardisianoside A	3beta-O-beta-D-glucopyranosyl-(1->2)-{beta-D-xylopyranosyl-(1->2)-{beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranosyl-(1->3)}-beta-D-glucopyranosyl-(1->4)}-alpha-L-arabinopyranosyl-13beta,28-epoxy-16alpha-hydroxyoleanane	C70H116O36		chebi:35681	chebi:37407		reaxys	11058761;	;formula	C70H116O36;	;pmid	17243725	22940450
chebi:30751		chebi:24082	chebi:5145	chebi:42460		formic acid		formylic acid	bilorin	methoic acid	InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)	Ameisensaeure	HCO2H	HCOOH	H-COOH	[H]C(O)=O	Methanoic acid	BDAGIHXWWSANSR-UHFFFAOYSA-N	aminic acid	Formic acid	46.02538	formic acid	Acide formique	hydrogen carboxylic acid	CH2O2	FORMIC ACID		chebi:25384		wikipedia	Formic_acid;	;pdbechem	FMT;	;kegg	C00058;	;formula	CH2O2;	;lipid_maps_instance	LMFA01010040;	;beilstein	1209246;	;patent	CN101481304;	;metacyc	FORMATE;	;knapsack	C00001182;	;reaxys	1209246;	;cas	64-18-6;	;hmdb	HMDB00142;	;gmelin	1008;	;drugbank	DB01942;	;pmid	3946945	22483350	16120414	22540994	16222862	15811469	16465784	22385261	16230297	22304812	12591956	22622393	18397576	22499553	14637377	16445901	22280475	22606986	16185830	22080171	7361809	18034701	22447125
chebi:112513				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide		InChI=1S/C20H33N5O4/c1-14-9-25(15(2)12-26)19(27)5-4-8-24-10-17(21-22-24)13-29-18(14)11-23(3)20(28)16-6-7-16/h10,14-16,18,26H,4-9,11-13H2,1-3H3/t14-,15+,18+/m0/s1	C20H33N5O4	HEIBNMHSSNMFIU-HDMKZQKVSA-N	407.508	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3CC3)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-23923;	;formula	C20H33N5O4
chebi:72752				dibenzyl disulfide		1,1'-(disulfanediyldimethanediyl)dibenzene	1,4-Diphenyl-2,3-dithiobutane	1,4-Diphenyl-2,3-dithiabutane	alpha-(Benzyldithio)toluene	Bis(phenylmethyl) disulfide	1,1'-[Dithiobis(methylene)]dibenzene	C(SSCc1ccccc1)c1ccccc1	dibenzyl disulfide	BDS	Benzyl disulfide	Benzyl bisulfide	246.39100	InChI=1S/C14H14S2/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14/h1-10H,11-12H2	dibenzyl disulphide	C14H14S2	GVPWHKZIJBODOX-UHFFFAOYSA-N	Di(phenylmethyl) disulfide		chebi:35489		cas	150-60-7;	;hmdb	HMDB32077;	;pmid	22882828;	;formula	C14H14S2;	;reaxys	1110443
chebi:61984				(E)-2-methylgeranyl diphosphate(3-)		(E)-2-methylgeranyl pyrophosphate trianion	(E)-2-methylgeranyl diphosphate trianion	325.21190	PRUWPPRJQIGKNB-ZHACJKMWSA-K	(E)-2-methylgeranyl pyrophosphate	(E)-2-methylgeranyl diphosphate	InChI=1S/C11H22O7P2/c1-9(2)6-5-7-10(3)11(4)8-17-20(15,16)18-19(12,13)14/h6H,5,7-8H2,1-4H3,(H,15,16)(H2,12,13,14)/p-3/b11-10+	C11H19O7P2	CC(C)=CCC\\C(C)=C(/C)COP([O-])(=O)OP([O-])([O-])=O	(E)-2-methylgeranyl pyrophosphate(3-)				pmid	18492804	18563898;	;formula	C11H19O7P2
chebi:63686				sodium succinate hexahydrate		Succinic acid disodium salt hexahydrate	disodium butanedioate.6H2O	disodium succinate hexahydrate	C4H16Na2O10	InChI=1S/C4H6O4.2Na.6H2O/c5-3(6)1-2-4(7)8;;;;;;;;/h1-2H2,(H,5,6)(H,7,8);;;6*1H2/q;2*+1;;;;;;/p-2	disodium butanedioate hexahydrate	disodium butanedioate--water(1/6)	disodium succinate.6H2O	O.O.O.O.O.O.[Na+].[Na+].[O-]C(=O)CCC([O-])=O	270.14340	ZBTUYCUNQBRXOR-UHFFFAOYSA-L	sodium succinate.6H2O				cas	6106-21-4;	;reaxys	3921044;	;formula	C4H16Na2O10
chebi:101643				2-[(3R,6aR,8S,10aR)-1-(cyclohexylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide		InChI=1S/C25H37FN2O4/c26-20-8-6-18(7-9-20)13-27-25(30)12-22-10-11-23-24(32-22)17-31-16-21(29)15-28(23)14-19-4-2-1-3-5-19/h6-9,19,21-24,29H,1-5,10-17H2,(H,27,30)/t21-,22+,23-,24+/m1/s1	C1CCC(CC1)CN2C[C@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)NCC4=CC=C(C=C4)F)O	C25H37FN2O4	CEWCLCSAKAWIOS-QPXUXIHVSA-N	448.572				lincs	LSM-13006;	;formula	C25H37FN2O4
chebi:120837				2-(1H-benzimidazol-2-ylthio)-N-(2-methoxy-3-dibenzofuranyl)acetamide		403.456	InChI=1S/C22H17N3O3S/c1-27-20-10-14-13-6-2-5-9-18(13)28-19(14)11-17(20)23-21(26)12-29-22-24-15-7-3-4-8-16(15)25-22/h2-11H,12H2,1H3,(H,23,26)(H,24,25)	C22H17N3O3S	ZWXWCOUXFRMHHR-UHFFFAOYSA-N	COC1=C(C=C2C(=C1)C3=CC=CC=C3O2)NC(=O)CSC4=NC5=CC=CC=C5N4				lincs	LSM-32280;	;formula	C22H17N3O3S
chebi:129244				(2R,3S)-1-(2-cyclopropyl-1-oxoethyl)-2-(hydroxymethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		InChI=1S/C21H29N3O3/c1-2-10-22-20(27)23-13-21(14-23)19(16-6-4-3-5-7-16)17(12-25)24(21)18(26)11-15-8-9-15/h3-7,15,17,19,25H,2,8-14H2,1H3,(H,22,27)/t17-,19-/m0/s1	ACIYKIIEBBJAJP-HKUYNNGSSA-N	371.474	CCCNC(=O)N1CC2(C1)[C@H]([C@@H](N2C(=O)CC3CC3)CO)C4=CC=CC=C4	C21H29N3O3				lincs	LSM-40795;	;formula	C21H29N3O3
chebi:102379				3,5-dichloro-N-[(2R,3R)-4-[[(4-fluoroanilino)-oxomethyl]-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzamide		C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)C(=O)C2=CC(=CC(=C2)Cl)Cl)OC	C24H30Cl2FN3O4	InChI=1S/C24H30Cl2FN3O4/c1-15(12-30(16(2)14-31)24(33)28-21-7-5-20(27)6-8-21)22(34-4)13-29(3)23(32)17-9-18(25)11-19(26)10-17/h5-11,15-16,22,31H,12-14H2,1-4H3,(H,28,33)/t15-,16+,22+/m1/s1	IBBRHRMMLVXSHB-VVBPWWLESA-N	514.418				lincs	LSM-13730;	;formula	C24H30Cl2FN3O4
chebi:126483				(1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		C23H25FN4O3	GQZCUBFEWXUTQS-SFHVURJKSA-N	424.469	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CN(C4)C(=O)NC5=CC=CC=C5F)CO	InChI=1S/C23H25FN4O3/c1-27-19-9-14(31-2)7-8-15(19)20-21(27)18(10-29)25-11-23(20)12-28(13-23)22(30)26-17-6-4-3-5-16(17)24/h3-9,18,25,29H,10-13H2,1-2H3,(H,26,30)/t18-/m0/s1				lincs	LSM-38047;	;formula	C23H25FN4O3
chebi:94714				7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione		InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3	HWXIGFIVGWUZAO-UHFFFAOYSA-N	C11H14N4O4	266.254				lincs	LSM-5779;	;formula	C11H14N4O4
chebi:47539				3-(2-chlorophenyl)-1-(2-\{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino\}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea		3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA	C23H26ClN5O3	ZWYFTKPEHRQCCW-HNNXBMFYSA-N	InChI=1S/C23H26ClN5O3/c1-15(23(2,3)31)26-21-25-14-13-20(28-21)29(16-9-11-17(32-4)12-10-16)22(30)27-19-8-6-5-7-18(19)24/h5-15,31H,1-4H3,(H,27,30)(H,25,26,28)/t15-/m0/s1	455.93714	3-(2-chlorophenyl)-1-(2-{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea	[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(N([H])c1nc([H])c([H])c(n1)N(C(=O)N([H])c1c([H])c([H])c([H])c([H])c1Cl)c1c([H])c([H])c(OC([H])([H])[H])c([H])c1[H])C([H])([H])[H]		chebi:23981		pdbechem	LIB;	;formula	C23H26ClN5O3
chebi:28420		chebi:10620	chebi:25821		p-chloromercuribenzoic acid		4-chloromercuribenzoic acid	InChI=1S/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-1	4-carboxyphenylmercuric chloride	(p-carboxyphenyl)chloromercury	PCMB	p-Chloromercuribenzoate	4-chloromercuriobenzoic acid	357.15610	OC(=O)c1ccc([Hg]Cl)cc1	YFZOUMNUDGGHIW-UHFFFAOYSA-M	p-(chloromercuri)benzoic acid	p-Chloromercuribenzoic acid	C7H5ClHgO2	(4-carboxyphenyl)chloromercury		chebi:25194		cas	59-85-8;	;pdbechem	BE7;	;kegg	C03444;	;formula	C7H5ClHgO2;	;gmelin	261316;	;beilstein	3662892
chebi:92141				3-[3-[(1,3-benzothiazol-2-ylthio)methyl]-4-hydroxy-5-methoxyphenyl]-2-cyano-2-propenamide		InChI=1S/C19H15N3O3S2/c1-25-15-8-11(6-12(9-20)18(21)24)7-13(17(15)23)10-26-19-22-14-4-2-3-5-16(14)27-19/h2-8,23H,10H2,1H3,(H2,21,24)	COC1=CC(=CC(=C1O)CSC2=NC3=CC=CC=C3S2)C=C(C#N)C(=O)N	C19H15N3O3S2	KXDONFLNGBQLTN-UHFFFAOYSA-N	397.474		chebi:24689		lincs	LSM-2158;	;formula	C19H15N3O3S2
chebi:91961				1-hexyl-3-[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]urea		584.729	InChI=1S/C30H40N4O6S/c1-2-3-4-5-19-32-30(37)33-24-10-16-29(17-11-24)41(38,39)34-25-8-6-23(7-9-25)18-20-31-21-27(36)22-40-28-14-12-26(35)13-15-28/h6-17,27,31,34-36H,2-5,18-22H2,1H3,(H2,32,33,37)	C30H40N4O6S	CCCCCCNC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)CCNCC(COC3=CC=C(C=C3)O)O	NYYJKMXNVNFOFQ-UHFFFAOYSA-N		chebi:35358		lincs	LSM-1912;	;formula	C30H40N4O6S
chebi:51071				2-styrylquinoline		InChI=1S/C17H13N/c1-2-6-14(7-3-1)10-12-16-13-11-15-8-4-5-9-17(15)18-16/h1-13H	RLGKSXCGHMXELQ-UHFFFAOYSA-N	C17H13N	2-(2-phenylethenyl)quinoline	[H]C(=C([H])c1ccc2ccccc2n1)c1ccccc1	231.29186		chebi:26800		beilstein	144236;	;gmelin	222027;	;formula	C17H13N
chebi:27915		chebi:25178	chebi:6724		melamine		s-Triazinetriamine	2,4,6-Triamino-1,3,5-triazine	Cyanurotriamide	JDSHMPZPIAZGSV-UHFFFAOYSA-N	Nc1nc(N)nc(N)n1	1,3,5-triazine-2,4,6-triamine	Cyanurotriamine	2,4,6-Triamino-s-triazine	sym-triaminotriazine	Triaminotriazine	InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)	Cyanuric triamide	Cyanuramide	126.12018	C3H6N6	Melamine				um-bbd_compid	c0258;	;pdbechem	AX2;	;kegg	C08737;	;formula	C3H6N6;	;cas	108-78-1;	;patent	US2760961	US3111519	US2737513;	;metacyc	CPD-7398;	;pmid	24182201	24785124	24725874	24460139	24297478	24727351	24533440	24582682	24742261	24206822	24730385	24607582	24397789	24327168	19899757	24720965	24507656	19193777	23752785	24121226	24767052	24734554	24355167	24339199	24530299	24759748;	;beilstein	124341;	;hmdb	HMDB41922;	;gmelin	101433;	;reaxys	124341
chebi:103804				4-[(4S,5R)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		InChI=1S/C29H32FN3O4S/c1-20-16-33(21(2)19-34)38(35,36)29-12-11-25(24-9-7-22(15-31)8-10-24)14-27(29)37-28(20)18-32(3)17-23-5-4-6-26(30)13-23/h4-14,20-21,28,34H,16-19H2,1-3H3/t20-,21-,28-/m0/s1	537.648	PEEJAUXHJGOSQX-CZBREUMFSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC(=CC=C4)F)[C@@H](C)CO	C29H32FN3O4S				lincs	LSM-15148;	;formula	C29H32FN3O4S
chebi:18185		chebi:24199	chebi:10579	chebi:12406		gamma-tocopherol		(2R)-3,4-dihydro-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1	QUEDXNHFTDJVIY-DQCZWYHMSA-N	416.67952	D-gamma-tocopherol	(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol	gamma-tocopherol	gamma-Tocopherol	7,8-dimethyltocol	C28H48O2	InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1				wikipedia	Gamma-Tocopherol;	;beilstein	93072;	;kegg	C02483;	;hmdb	HMDB01492;	;formula	C28H48O2;	;lipid_maps_instance	LMPR02020065;	;cas	54-28-4;	;reaxys	93072;	;metacyc	GAMA-TOCOPHEROL;	;knapsack	C00007365;	;pmid	22888664	15256801	23429409	22513202	22607470
chebi:133012				5a,11a-dehydrooxytetracycline zwitterion		ROBBXUWFDJWPEM-VIWJHOEESA-N	458.419	[C@@]12([C@](C(C=3C(C=4C(=CC=CC4[C@@](C3[C@@H]1O)(C)O)O)=O)=O)(C(C(C(N)=O)=C([C@H]2[NH+](C)C)[O-])=O)O)[H]	InChI=1S/C22H22N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,13-14,17,25,27-28,32-33H,1-3H3,(H2,23,31)/t13-,14+,17+,21-,22+/m1/s1	5a,11a-dehydrooxytetracycline	C22H22N2O9				metacyc	CPD-19268;	;formula	C22H22N2O9
chebi:86520				(2R)-2-methyltetradecanoyl-CoA(4-)		C36H60N7O17P3S	(2R)-2-methyltetradecanoyl-coenzyme A(4-)	KJEFZXSIQKASDI-MOTPQXBDSA-J	(2R)-2-methyltetradecanoyl-CoA	CCCCCCCCCCCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	987.88700	InChI=1S/C36H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-24(2)35(48)64-19-18-38-26(44)16-17-39-33(47)30(46)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-29(59-61(49,50)51)28(45)34(58-25)43-23-42-27-31(37)40-22-41-32(27)43/h22-25,28-30,34,45-46H,5-21H2,1-4H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/t24-,25-,28-,29-,30+,34-/m1/s1		chebi:57313	chebi:83139		formula	C36H60N7O17P3S
chebi:85393				5'-AUGUAGAUUA-3'		InChI=1S/C96H117N38O68P9/c97-69-43-73(107-19-103-69)129(23-111-43)81-50(141)49(140)30(185-81)10-175-203(157,158)195-61-32(187-82(52(61)143)125-5-1-39(136)117-93(125)153)12-177-205(161,162)196-63-33(188-84(54(63)145)127-7-3-41(138)119-95(127)155)13-178-208(167,168)199-65-36(191-87(56(65)147)131-25-113-45-71(99)105-21-109-75(45)131)16-181-211(173,174)202-68-38(193-90(59(68)150)134-28-116-48-78(134)122-92(102)124-80(48)152)18-183-210(171,172)200-66-35(190-88(57(66)148)132-26-114-46-72(100)106-22-110-76(46)132)15-180-206(163,164)198-64-34(189-85(55(64)146)128-8-4-42(139)120-96(128)156)14-179-209(169,170)201-67-37(192-89(58(67)149)133-27-115-47-77(133)121-91(101)123-79(47)151)17-182-207(165,166)197-62-31(186-83(53(62)144)126-6-2-40(137)118-94(126)154)11-176-204(159,160)194-60-29(9-135)184-86(51(60)142)130-24-112-44-70(98)104-20-108-74(44)130/h1-8,19-38,49-68,81-90,135,140-150H,9-18H2,(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H2,97,103,107)(H2,98,104,108)(H2,99,105,109)(H2,100,106,110)(H,117,136,153)(H,118,137,154)(H,119,138,155)(H,120,139,156)(H3,101,121,123,151)(H3,102,122,124,152)/t29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-/m1/s1	A-U-G-U-A-G-A-U-U-A	RESPGMSDQCLEFS-JJZXVOKYSA-N	3169.93380	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](CO)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5ccc(=O)[nH]c5=O)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3ccc(=O)[nH]c3=O)O[C@H]([C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)n2ccc(=O)[nH]c2=O)n2ccc(=O)[nH]c2=O)n2cnc3c(N)ncnc23)[C@H]1O	ApUpGpUpApGpApUpUpA	C96H117N38O68P9				pmid	8612352;	;formula	C96H117N38O68P9
chebi:31300				bosentan hydrate		4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl]benzenesulfonamide hydrate	SXTRWVVIEPWAKM-UHFFFAOYSA-N	C27H29N5O6S.H2O	569.63054	O.COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1	InChI=1S/C27H29N5O6S.H2O/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24;/h5-15,33H,16-17H2,1-4H3,(H,30,31,32);1H2	C27H31N5O7S				cas	157212-55-0;	;drugbank	DB00559;	;kegg	D01227;	;formula	C27H31N5O7S	C27H29N5O6S.H2O
chebi:122683				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C24H39N3O4	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CCC)C)OC)C	433.585	InChI=1S/C24H39N3O4/c1-7-9-23(28)25-19-10-11-20-21(13-19)31-16-18(4)27(12-8-2)14-17(3)22(30-6)15-26(5)24(20)29/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,25,28)/t17-,18-,22+/m0/s1	CBWRNOSECAFSLQ-NPPFBWRTSA-N		chebi:24995		lincs	LSM-34126;	;formula	C24H39N3O4
chebi:79471				17-Propylestra-1,3,5(10)-triene-3,17beta-diol diacetate		InChI=1S/C25H34O4/c1-5-12-25(29-17(3)27)14-11-23-22-8-6-18-15-19(28-16(2)26)7-9-20(18)21(22)10-13-24(23,25)4/h7,9,15,21-23H,5-6,8,10-14H2,1-4H3/t21-,22-,23+,24+,25+/m1/s1	398.53510	LQDKHUPZQHCHDD-VAFBSOEGSA-N	CCC[C@@]1(CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3CC[C@]12C)OC(C)=O	C25H34O4				kegg	C14947;	;formula	C25H34O4
chebi:60922				(2R,3S,2'S)-nadolol		VWPOSFSPZNDTMJ-CFVMTHIKSA-N	CC(C)(C)NC[C@H](O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12	C17H27NO4	InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14+,15-/m0/s1	(2R,3S)-5-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-1,2,3,4-tetrahydronaphthalene-2,3-diol	309.40060		chebi:35618		reaxys	7518264;	;formula	C17H27NO4
chebi:71680				D-ribulose 1-phosphate(2-)		C5H9O8P	228.09390	NBOCCPQHBPGYCX-NQXXGFSBSA-L	InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5-7,9H,1-2H2,(H2,10,11,12)/p-2/t3-,5-/m1/s1	OC[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O	1-O-phosphonato-D-ribulose	D-ribulose 1-phosphate				reaxys	6847811;	;formula	C5H9O8P;	;metacyc	D-RIBULOSE-1-P
chebi:85719				UDP-N-acetyltunicamine-uracil(2-)		InChI=1S/C26H37N5O22P2/c1-8(32)27-14-17(38)15(36)10(6-9(33)21-18(39)20(41)23(51-21)31-5-3-13(35)29-26(31)43)50-24(14)52-55(46,47)53-54(44,45)48-7-11-16(37)19(40)22(49-11)30-4-2-12(34)28-25(30)42/h2-5,9-11,14-24,33,36-41H,6-7H2,1H3,(H,27,32)(H,44,45)(H,46,47)(H,28,34,42)(H,29,35,43)/p-2/t9?,10-,11-,14-,15+,16-,17-,18+,19-,20-,21-,22-,23-,24-/m1/s1	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	HECRCVMEGBDFBF-UHRWQZKYSA-L	831.52500	C26H35N5O22P2				formula	C26H35N5O22P2
chebi:121254				4-(4-fluorophenyl)sulfonyl-2-(2-furanyl)-N-phenyl-5-oxazolamine		InChI=1S/C19H13FN2O4S/c20-13-8-10-15(11-9-13)27(23,24)19-18(21-14-5-2-1-3-6-14)26-17(22-19)16-7-4-12-25-16/h1-12,21H	C19H13FN2O4S	BMWWIGCYWLGGJJ-UHFFFAOYSA-N	384.383	C1=CC=C(C=C1)NC2=C(N=C(O2)C3=CC=CO3)S(=O)(=O)C4=CC=C(C=C4)F		chebi:35358		lincs	LSM-32697;	;formula	C19H13FN2O4S
chebi:85849				phosphatidylcholine O-45:1		900.385002	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	C53H106NO7P	PC(O-45:1)	phosphatidylcholine(O-45:1)	PC O-45:1	GPCho(O-45:1)		chebi:68489		formula	C53H106NO7P
chebi:85514				6-alkyl-4-hydroxy-2H-pyran-2-one		C5H3O3R	6-alkyl-4-hydroxypyran-2-one	Oc1cc([*])oc(=O)c1	111.07550	6-alkyl-4-hydroxypyran-2-ones	6-alkyl-4-hydroxy-2H-pyran-2-ones	acyl triketide pyran-2-ones	acyl triketide pyran-2-one		chebi:75885		pmid	15984864;	;formula	C5H3O3R
chebi:24669				hydroxy carboxylic acid		hydroxycarboxylic acids	hydroxy carboxylic acids	hydroxycarboxylic acid		chebi:33575		formula	
chebi:107846				5-[[2-(diethylamino)-9-methyl-4-oxo-3-pyrido[1,2-a]pyrimidinyl]methylidene]-1,3-diazinane-2,4,6-trione		369.375	InChI=1S/C18H19N5O4/c1-4-22(5-2)14-11(9-12-15(24)20-18(27)21-16(12)25)17(26)23-8-6-7-10(3)13(23)19-14/h6-9H,4-5H2,1-3H3,(H2,20,21,24,25,27)	ISKJIZVDEMXIBX-UHFFFAOYSA-N	CCN(CC)C1=C(C(=O)N2C=CC=C(C2=N1)C)C=C3C(=O)NC(=O)NC3=O	C18H19N5O4				lincs	LSM-19223;	;formula	C18H19N5O4
chebi:91039				phosphatidylinositol 38:3(1-)		phosphatidylinositol(38:3)	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(*)=O)(=O)[O-])O	C47H84O13P	887.564957	phosphatidylinositol 38:3	PI(38:3)	PI 38:3		chebi:57880		formula	C47H84O13P
chebi:98406				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		InChI=1S/C22H24F2N2O6S/c1-33(29,30)26-14-3-5-19-16(7-14)17-8-15(31-20(11-27)22(17)32-19)9-21(28)25-10-12-6-13(23)2-4-18(12)24/h2-7,15,17,20,22,26-27H,8-11H2,1H3,(H,25,28)/t15-,17+,20+,22-/m1/s1	C22H24F2N2O6S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=C(C=CC(=C4)F)F	IELDZLYSVNRCSJ-ITKSXJDCSA-N	482.499		chebi:35358		lincs	LSM-9785;	;formula	C22H24F2N2O6S
chebi:106747				(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C32H49N3O5	555.750	HLAXWBUNQRUQJP-DTTPJGKXSA-N	InChI=1S/C32H49N3O5/c1-23-19-35(24(2)22-36)32(37)29-18-27(33(4)5)13-16-30(29)40-25(3)10-8-9-17-39-31(23)21-34(6)20-26-11-14-28(38-7)15-12-26/h11-16,18,23-25,31,36H,8-10,17,19-22H2,1-7H3/t23-,24+,25+,31+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-18102;	;formula	C32H49N3O5
chebi:30158				boronium		BH4	boranium	14.84276	InChI=1S/BH4/h1H4/q+1	tetrahydridoboron(1+)	ZKIBBIKDPHAFLN-UHFFFAOYSA-N	BH4(+)	[H][B+]([H])([H])[H]	[BH4](+)				gmelin	81552;	;formula	BH4
chebi:73847				Gln-Glu		glutaminylglutamic acid	C10H17N3O6	N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	L-Gln-L-Glu	275.25850	QE	OWOFCNWTMWOOJJ-WDSKDSINSA-N	L-glutaminyl-L-glutamic acid	InChI=1S/C10H17N3O6/c11-5(1-3-7(12)14)9(17)13-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H2,12,14)(H,13,17)(H,15,16)(H,18,19)/t5-,6-/m0/s1		chebi:46761		reaxys	1729671;	;formula	C10H17N3O6
chebi:123248				N-(9,9-dimethyl-7-oxo-8,10-dihydronaphtho[1,2-b]benzofuran-5-yl)-4-methoxybenzenesulfonamide		449.521	CC1(CC2=C(C(=O)C1)C3=C(O2)C4=CC=CC=C4C(=C3)NS(=O)(=O)C5=CC=C(C=C5)OC)C	C25H23NO5S	InChI=1S/C25H23NO5S/c1-25(2)13-21(27)23-19-12-20(26-32(28,29)16-10-8-15(30-3)9-11-16)17-6-4-5-7-18(17)24(19)31-22(23)14-25/h4-12,26H,13-14H2,1-3H3	VQIHVNJYEXYLGL-UHFFFAOYSA-N				lincs	LSM-34690;	;formula	C25H23NO5S
chebi:96269				N-[[(4S,5S)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)[C@H](C)CO	C28H38N2O7S2	InChI=1S/C28H38N2O7S2/c1-20-17-30(21(2)19-31)39(34,35)28-14-13-23(22-9-6-5-7-10-22)15-26(28)37-27(20)18-29(3)38(32,33)25-12-8-11-24(16-25)36-4/h8-9,11-16,20-21,27,31H,5-7,10,17-19H2,1-4H3/t20-,21+,27+/m0/s1	PIKMQEDGBFJLCE-FYQCMVGJSA-N	578.744		chebi:35358		lincs	LSM-7648;	;formula	C28H38N2O7S2
chebi:94750				(2R)-2-acetamido-3-(3,7,11-trimethyldodeca-2,6,10-trienylthio)propanoic acid		C20H33NO3S	367.548	CC(=CCCC(=CCCC(=CCSC[C@@H](C(=O)O)NC(=O)C)C)C)C	InChI=1S/C20H33NO3S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22/h8,10,12,19H,6-7,9,11,13-14H2,1-5H3,(H,21,22)(H,23,24)/t19-/m0/s1	XTURYZYJYQRJDO-IBGZPJMESA-N				lincs	LSM-5856;	;formula	C20H33NO3S
chebi:96807				3-cyclohexyl-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C23H40N6O4	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3CCCCC3)N=N2)[C@@H](C)CO	APDMZOWNVCUUKT-LVCYWYKZSA-N	InChI=1S/C23H40N6O4/c1-17-12-29(18(2)15-30)22(31)10-7-11-28-13-20(25-26-28)16-33-21(17)14-27(3)23(32)24-19-8-5-4-6-9-19/h13,17-19,21,30H,4-12,14-16H2,1-3H3,(H,24,32)/t17-,18+,21-/m1/s1	464.602		chebi:24995		lincs	LSM-8186;	;formula	C23H40N6O4
chebi:57342				3-hydroxybenzoyl-CoA(4-)		883.60800	3'-phosphonatoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) diphosphate]	3-hydroxybenzoyl-CoA tetraanion	C28H36N7O18P3S	3-hydroxybenzoyl-CoA	3-hydroxybenzoyl-coenzyme A(4-)	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1	InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1	JTBCMZVWWNFUFR-TYHXJLICSA-J		chebi:58342		formula	C28H36N7O18P3S
chebi:65643				Clethramycin		C63H99N3O18S	InChI=1S/C63H99N3O18S/c1-45(27-19-15-11-10-12-16-20-28-46(2)62(79)80)61(78)48(4)58(76)36-21-17-13-8-6-5-7-9-14-18-22-37-60(84-85(81,82)83)47(3)59(77)44-57(75)43-54(72)34-25-33-53(71)42-56(74)41-52(70)32-24-31-50(68)39-49(67)29-23-30-51(69)40-55(73)35-26-38-66-63(64)65/h5-10,12-14,16-25,27-29,32,34,36,45,47-58,60-61,67-76,78H,11,15,26,30-31,33,35,37-44H2,1-4H3,(H,79,80)(H4,64,65,66)(H,81,82,83)/b7-5+,8-6+,12-10+,14-9+,17-13+,20-16+,22-18+,27-19+,29-23+,32-24+,34-25+,36-21+,46-28+/t45?,47?,48-,49+,50+,51+,52+,53-,54-,55-,56-,57-,58+,60?,61-/m0/s1	1218.53400	58-carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid	CC(\\C=C\\CC\\C=C\\C=C\\C=C(/C)C(O)=O)[C@H](O)[C@@H](C)[C@H](O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\CC(OS(O)(=O)=O)C(C)C(=O)C[C@@H](O)C[C@@H](O)\\C=C\\C[C@H](O)C[C@@H](O)C[C@H](O)\\C=C\\C[C@@H](O)C[C@H](O)\\C=C\\C[C@@H](O)C[C@@H](O)CCCNC(N)=N	OQRILZSNZMAVTK-OLZSDPFHSA-N		chebi:27283		pmid	17315962	14563159;	;formula	C63H99N3O18S
chebi:30724				dioxidodiperoxidochromate(2-)		dioxidodiperoxidochromate(2-)	[O-][Cr]123([O-])OO1.O2O3	KBAUUEYIXVBDCT-UHFFFAOYSA-N	InChI=1S/Cr.2O2.2O/c;2*1-2;;/q+4;2*-2;2*-1	CrO2(O2)2(2-)	147.99250	CrO6	[CrO2(O2)2](2-)	dioxidodiperoxidochromate(IV)				gmelin	325007;	;formula	CrO6
chebi:42369				(5S)-5-\{4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl\}isothiazolidin-3-one 1,1-dioxide		503.59814	C25H21N5O3S2	(5S)-5-{4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl}isothiazolidin-3-one 1,1-dioxide				pdbechem	F32;	;formula	C25H21N5O3S2
chebi:119913				6-[5-(2-fluorophenyl)-3-pyrazolidinylidene]-4-nitro-1-cyclohexa-2,4-dienone		YPYROCNRZKWQKD-UHFFFAOYSA-N	C1C(NNC1=C2C=C(C=CC2=O)[N+](=O)[O-])C3=CC=CC=C3F	C15H12FN3O3	301.273	InChI=1S/C15H12FN3O3/c16-12-4-2-1-3-10(12)13-8-14(18-17-13)11-7-9(19(21)22)5-6-15(11)20/h1-7,13,17-18H,8H2				lincs	LSM-31357;	;formula	C15H12FN3O3
chebi:107726				sphingomyelin d18:1/24:1		C47H93N2O6P	813.22490	SM(d18:1/24:1)	[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*	sphingomyelin C24:1		chebi:17636	chebi:72534		formula	C47H93N2O6P
chebi:132611				mono(5-carboxy-2-ethylpentyl) phthalate		2-{[(5-carboxy-2-ethylpentyl)oxy]carbonyl}benzoic acid	MECPP	C16H20O6	2-ethyl-5-carboxypentyl phthalate	phthalic acid, mono(5-carboxy-2-ethylpentyl) ester	InChI=1S/C16H20O6/c1-2-11(6-5-9-14(17)18)10-22-16(21)13-8-4-3-7-12(13)15(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20)	308.327	1,2-benzenedicarboxylic acid, mono(5-carboxy-2-ethylpentyl) ester	C=1C=CC(=C(C1)C(=O)OCC(CC)CCCC(=O)O)C(=O)O	XFGRNAPKLGXDGF-UHFFFAOYSA-N		chebi:132610		cas	40809-41-4;	;pmid	26545148	26722670	26581034	27187434	26608625;	;formula	C16H20O6
chebi:118904				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-(2-pyridinyl)acetamide		KPQAGDNSAAOMGS-RCCFBDPRSA-N	C20H28N4O4	388.461	CN1CCN(CC1)C(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3	InChI=1S/C20H28N4O4/c1-23-8-10-24(11-9-23)20(27)13-16-5-6-17(18(14-25)28-16)22-19(26)12-15-4-2-3-7-21-15/h2-7,16-18,25H,8-14H2,1H3,(H,22,26)/t16-,17+,18+/m0/s1				lincs	LSM-30353;	;formula	C20H28N4O4
chebi:64992				inositol phosphomannosylinositol phosphophytoceramide(2-)		M(IP)2C(2-)	inositol phosphorylmannosylinositol phosphorylphytoceramide	OC([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O	inositol phosphomannosylinositol phosphophytoceramide	inositol phosphorylmannosylinositol phosphorylphytoceramide(2-)		chebi:62643		
chebi:40205		chebi:40201	chebi:33069		5-methyl-1H-benzimidazole		5-methyl-1H-benzimidazole	InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)	C8H8N2	RWXZXCZBMQPOBF-UHFFFAOYSA-N	5-METHYLBENZIMIDAZOLE	6-methyl-1H-benzimidazole	Cc1ccc2[nH]cnc2c1	132.16260				beilstein	2628;	;pdbechem	5MB;	;formula	C8H8N2	132.16260;	;cas	614-97-1;	;drugbank	DB03177;	;reaxys	2628
chebi:105322				4-chloro-N-[4-(2-imidazo[1,2-a]pyridinyl)phenyl]benzamide		C20H14ClN3O	LEUUQPOUJRNFNP-UHFFFAOYSA-N	C1=CC2=NC(=CN2C=C1)C3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)Cl	347.798	InChI=1S/C20H14ClN3O/c21-16-8-4-15(5-9-16)20(25)22-17-10-6-14(7-11-17)18-13-24-12-2-1-3-19(24)23-18/h1-13H,(H,22,25)		chebi:22702		lincs	LSM-16685;	;formula	C20H14ClN3O
chebi:90008				SM(d18:0/16:1(9Z))		C39H79N2O6P	InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,37-38,42H,6-16,18,20-36H2,1-5H3,(H-,40,43,44,45)/b19-17-/t37-,38+/m0/s1	C16:1 Sphingomyelin	CCCCCCCCCCCCCCC[C@H]([C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(CCCCCCC/C=C\\CCCCCC)=O)O	(2-{[(2S,3R)-2-[(9Z)-hexadec-9-enamido]-3-hydroxyoctadecyl phosphonato]oxy}ethyl)trimethylazanium	CGVOQSQIYSUXAT-PPLFXBRHSA-N	N-(15Z-Tetracosenoyl)-sphing-4-enine-1-phosphocholine	703.030		chebi:64583		wikipedia	Sphingomyelin;	;hmdb	HMDB13464;	;pmid	24023812	22546835;	;formula	C39H79N2O6P
chebi:48113				1,3,5-trinitrobenzene		C6H3N3O6	InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H	1,3,5-Trinitrobenzol	[O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O	s-trinitrobenzene	TNB	sym-trinitrobenzene	1,3,5-trinitrobenzene	213.10450	UATJOMSPNYCXIX-UHFFFAOYSA-N		chebi:48110		wikipedia	1\,3\,5-Trinitrobenzene;	;beilstein	1252144;	;formula	C6H3N3O6;	;gmelin	27979;	;cas	99-35-4;	;reaxys	1252144
chebi:81210				Kikkanol B		C15H24O2	InChI=1S/C15H24O2/c1-10(2)11-6-7-15(3)13(8-11)12(9-16)4-5-14(15)17/h4,8,10-11,14,16-17H,5-7,9H2,1-3H3/t11-,14-,15-/m1/s1	CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CC=C(CO)C2=C1	LDJXWXVSJIWCST-KCPJHIHWSA-N	236.34990				kegg	C17604;	;formula	C15H24O2
chebi:90092				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		1453.507	C62H106N3O35R	O([C@H]1[C@H]([C@@H]([C@H](O)[C@@H](O1)C)O)O)[C@H]2[C@@H]([C@H]([C@H](O[C@@H]3[C@H]([C@H](O[C@@H]4[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]4O)O)CO)O[C@@H]([C@@H]3O)CO)O)O[C@@H]2CO)NC(C)=O)O[C@@H]5O[C@@H]([C@H](O)[C@@H]([C@H]5O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C(O)=O)CO	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-alpha-[L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		chebi:36542		formula	C62H106N3O35R
chebi:133808				asperrubrol		SLSCKFUAPIQOND-BMJACRNQSA-N	C22H24O3	InChI=1S/C22H24O3/c1-18(17-20-14-10-8-11-15-20)13-9-6-4-5-7-12-16-21(23)19(2)22(24)25-3/h4-17,23H,1-3H3/b6-4+,7-5+,13-9+,16-12+,18-17+,21-19-	C=1C=CC=CC1/C=C(/C=C/C=C/C=C/C=C/C(=C(/C(=O)OC)\\C)/O)\\C	336.425		chebi:33823	chebi:51702	chebi:25248		cas	31635-03-7;	;pmid	26132344;	;formula	C22H24O3
chebi:40682				L-2-aminoheptanoic acid		(2S)-2-aminoheptanoic acid	(S)-2-Aminoheptanoic acid	Ahe	InChI=1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/s1	homonorleucine	C7H15NO2	CCCCC[C@H](N)C(O)=O	145.19950	L-Homonorleucine	RDFMDVXONNIGBC-LURJTMIESA-N		chebi:64304		pdbechem	AHP;	;reaxys	1722017;	;formula	C7H15NO2;	;lipid_maps_instance	LMFA01100014
chebi:76003				afatinib dimaleate		718.08300	Gilotrif	BIBW 2992MA2	(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide di[(2Z)-but-2-enedioate]	InChI=1S/C24H25ClFN5O3.2C4H4O4/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15;2*5-3(6)1-2-4(7)8/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29);2*1-2H,(H,5,6)(H,7,8)/b4-3+;2*2-1-/t16-;;/m0../s1	Afatinib maleate	C32H33ClFN5O11	USNRYVNRPYXCSP-JUGPPOIOSA-N	OC(=O)\\C=C/C(O)=O.OC(=O)\\C=C/C(O)=O.CN(C)C\\C=C\\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1				wikipedia	Afatinib;	;kegg	D09733;	;formula	C32H33ClFN5O11;	;drugbank	DB08916;	;cas	850140-73-7;	;patent	WO2013052157	US2005085495	WO2012121764;	;reaxys	14383062;	;pmid	23982599
chebi:6081				Jamine		InChI=1S/C21H35N3/c1-3-9-22-14-21-13-17(18(22)7-1)12-16-6-5-11-24(20(16)21)15-23-10-4-2-8-19(21)23/h16-20H,1-15H2/t16-,17?,18+,19+,20+,21+/m0/s1	GFDFZTFQPIBNSQ-QJWLDCQISA-N	Jamine	C21H35N3	329.523	C1CCN2C[C@]34C[C@@H](C[C@@H]5CCCN(CN6CCCC[C@H]36)[C@@H]45)[C@H]2C1				cas	10550-80-8;	;kegg	C10768;	;knapsack	C00002222;	;formula	C21H35N3
chebi:131931				[4)-[alpha-Neup5Ac-(2->6)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-D-Galp-(1->3)]-beta-L-Rhap-(1->4)-beta-D-Glcp-(1->]n		[4)-[alpha-Neu5Ac-(2->6)-beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->3)]-beta-D-Gal-(1->4)-[alpha-D-Gal-(1->3)]-beta-L-Rha-(1->4)-beta-D-Glc-(1->]n	[4)[Neu5Ac(alpha2-6)GalNAc(beta1-4)GlcNAc(beta1-3)]Gal(beta1-4)[Gal(alpha1-3)]Rha(beta1-4)Glc(beta1-]n	S. suis serotype 1/2 capsular polysaccharide	Streptococcus suis serotype 1/2 capsular polysaccharide	[4)-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-[alpha-D-galactosyl-(1->3)]-beta-L-rhamnosyl-(1->4)-beta-D-glucosyl-(1->]n	[4)-[alpha-Neup5Ac-(2->6)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-D-Galp-(1->3)]-beta-L-Rhap-(1->4)-beta-D-Glcp-(1->]n	(C51H83N3O37)n.H2O				pmid	26912653;	;formula	(C51H83N3O37)n.H2O
chebi:129970				(2S,3S)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		KHGWYQNTVNQZQS-ISJBWFOZSA-N	463.613	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO	C28H37N3O3	InChI=1S/C28H37N3O3/c1-20-16-31(21(2)19-32)28(33)25-14-24(23-12-8-5-9-13-23)15-29-27(25)34-26(20)18-30(3)17-22-10-6-4-7-11-22/h4,6-7,10-12,14-15,20-21,26,32H,5,8-9,13,16-19H2,1-3H3/t20-,21-,26+/m0/s1				lincs	LSM-41521;	;formula	C28H37N3O3
chebi:121963				4-bromo-N-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-sulfanylidenemethyl]benzamide		InChI=1S/C21H22BrN3OS/c1-13-3-8-18-16(11-13)17-12-24(2)10-9-19(17)25(18)21(27)23-20(26)14-4-6-15(22)7-5-14/h3-8,11,17,19H,9-10,12H2,1-2H3,(H,23,26,27)	C21H22BrN3OS	CC1=CC2=C(C=C1)N(C3C2CN(CC3)C)C(=S)NC(=O)C4=CC=C(C=C4)Br	PIZSXFVKTPLNGH-UHFFFAOYSA-N	444.389				lincs	LSM-33406;	;formula	C21H22BrN3OS
chebi:57589				O-acetyl-L-carnitine		L-Carnitine acetyl ester	(-)-Acetylcarnitine	(3R)-3-(acetyloxy)-4-(trimethylazaniumyl)butanoate	L-Acetylcarnitine	RDHQFKQIGNGIED-MRVPVSSYSA-N	L-O-Acetylcarnitine	R-Acetylcarnitine	O-acetyl-(R)-carnitine	Acetyl-L-(-)-carnitine	203.23560	(R)-Acetylcarnitine	Acetyl-L-carnitine	C9H17NO4	CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1		chebi:73024	chebi:75659	chebi:133445		wikipedia	Acetyl-L-carnitine;	;beilstein	3667658;	;kegg	C02571;	;hmdb	HMDB00201;	;formula	C9H17NO4;	;cas	3040-38-8;	;reaxys	3667658;	;metacyc	O-ACETYLCARNITINE;	;pmid	22770225
chebi:68192				2-(2',3-epoxy-(1->3')-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde		InChI=1S/C19H22O3/c1-4-5-6-7-15-11-16-17(12-20)19(21)14(9-8-13(2)3)10-18(16)22-15/h6-8,10-12,21H,4-5,9H2,1-3H3/b7-6+	5-hydroxy-6-(3-methylbut-2-enyl)-2-[(E)-pent-1-enyl]-1-benzofuran-4-carbaldehyde	SBYYFNVKZGJIPR-VOTSOKGWSA-N	298.37620	C19H22O3	CCC\\C=C\\c1cc2c(C=O)c(O)c(CC=C(C)C)cc2o1				pmid	21667972;	;formula	C19H22O3
chebi:99739				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		532.608	CC1=CC=C(C=C1)S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)NCC4=CC5=C(C=C4)OCO5)O	HNAQDDNENYJUKU-ICQAOKEUSA-N	C26H32N2O8S	InChI=1S/C26H32N2O8S/c1-17-2-6-21(7-3-17)37(31,32)28-13-19(29)14-33-15-25-22(28)8-5-20(36-25)11-26(30)27-12-18-4-9-23-24(10-18)35-16-34-23/h2-4,6-7,9-10,19-20,22,25,29H,5,8,11-16H2,1H3,(H,27,30)/t19-,20-,22+,25-/m1/s1		chebi:35358		lincs	LSM-11118;	;formula	C26H32N2O8S
chebi:120819				(5R)-5-tert-butyl-1-[(3S)-3-phenyl-3-(phenylthio)propyl]-2-azepanone		395.603	CC(C)(C)[C@@H]1CCC(=O)N(CC1)CC[C@@H](C2=CC=CC=C2)SC3=CC=CC=C3	InChI=1S/C25H33NOS/c1-25(2,3)21-14-15-24(27)26(18-16-21)19-17-23(20-10-6-4-7-11-20)28-22-12-8-5-9-13-22/h4-13,21,23H,14-19H2,1-3H3/t21-,23+/m1/s1	UODHBKAFNBRALE-GGAORHGYSA-N	C25H33NOS		chebi:23000		lincs	LSM-32262;	;formula	C25H33NOS
chebi:108920				N-[[(2S,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		XKGXVARXDYWWSM-CBGDNZLLSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO	InChI=1S/C23H35N5O5S/c1-16-11-28(17(2)14-29)23(30)10-18-9-19(25(3)4)7-8-20(18)33-21(16)12-27(6)34(31,32)22-13-26(5)15-24-22/h7-9,13,15-17,21,29H,10-12,14H2,1-6H3/t16-,17-,21-/m1/s1	C23H35N5O5S	493.621		chebi:23665		lincs	LSM-20318;	;formula	C23H35N5O5S
chebi:100224				LSM-11601		LBGXIXNVJUEMSO-OWOAZTCBSA-N	C32H38N4O5	InChI=1S/C32H38N4O5/c1-19-15-36(20(2)17-37)32(39)30-29(25-13-9-10-14-26(25)35(30)6)24-12-8-7-11-23(24)18-40-27(19)16-34(5)31(38)28-21(3)33-41-22(28)4/h7-14,19-20,27,37H,15-18H2,1-6H3/t19-,20-,27+/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@@H](C)CO	558.669		chebi:46867		lincs	LSM-11601;	;formula	C32H38N4O5
chebi:32304				2-cis,4-trans-xanthoxin		2-cis,4-trans-xanthoxin	250.33338	Xanthoxin	ZTALKMXOHWQNIA-TVBSHJCBSA-N	(2Z,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-methylpenta-2,4-dienal	CC(\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\\C=O	InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1	2-cis,4-trans-Xanthoxin	C15H22O3		chebi:51688		cas	8066-07-7	26932-58-1;	;kegg	C13453;	;knapsack	C00007240;	;pmid	12809718;	;formula	C15H22O3
chebi:30182				tetraethyllead		InChI=1S/4C2H5.Pb/c4*1-2;/h4*1H2,2H3;	TEL	tetraethylplumbane	C8H20Pb	PbEt4	tetraethyllead	MRMOZBOQVYRSEM-UHFFFAOYSA-N	Bleitetraethyl	CC[Pb](CC)(CC)CC	tetraethyl lead	323.44440	[PbEt4]				wikipedia	Tetraethyllead;	;cas	78-00-2;	;molbase	600;	;gmelin	68951;	;formula	C8H20Pb;	;beilstein	3903146;	;patent	US1907701;	;reaxys	3903146;	;pmid	21619368	3623324	21650851	3606972	277123	4072246	1237103	15327329	7481745	11496989	4041386	114153	20877807
chebi:71442				alpha-KDN-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		alpha-KDN-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc	[H][C@]1(O[C@@](C[C@H](O)[C@H]1O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	C23H39NO19	KDNalpha2-3Galbeta1-4GlcNAcbeta	633.55110	(6R)-3-deoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)2-acetamido-2-deoxy-beta-D-glucopyranose	OULFZWZIXAZQFW-DITYXJKISA-N	InChI=1S/C23H39NO19/c1-6(28)24-11-15(34)17(10(5-27)39-20(11)36)41-21-16(35)19(14(33)9(4-26)40-21)43-23(22(37)38)2-7(29)12(31)18(42-23)13(32)8(30)3-25/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/t7-,8+,9+,10+,11+,12+,13+,14-,15+,16+,17+,18+,19-,20+,21-,23-/m0/s1	deamino-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	3-deoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	KDNa2-3Galb1-4GlcNAcb				pmid	19443021	25568069;	;formula	C23H39NO19
chebi:58387				3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate		[H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@@]4(C)C([O-])=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate	InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1	443.68170	C29H47O3	(3beta,4alpha,5alpha)-3-hydroxy-4-methylcholest-7-ene-4-carboxylate	UQFZKTIHSICSPG-DSHYQQBWSA-M		chebi:50160		formula	C29H47O3
chebi:11812				3-hydroxy-3-methyl-2-oxobutanoate		2-Oxo-3-hydroxyisovalerate	131.10670	DNOPJXBPONYBLB-UHFFFAOYSA-M	CC(C)(O)C(=O)C([O-])=O	InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)/p-1	C5H7O4	3-Hydroxy-3-methyl-2-oxobutanoate	3-hydroxy-3-methyl-2-oxobutanoate		chebi:35179	chebi:36059		kegg	C04181;	;formula	C5H7O4
chebi:93048				N-[1-[4-(4-bromophenyl)-2-thiazolyl]-4-piperidinyl]carbamic acid tert-butyl ester		C19H24BrN3O2S	InChI=1S/C19H24BrN3O2S/c1-19(2,3)25-18(24)21-15-8-10-23(11-9-15)17-22-16(12-26-17)13-4-6-14(20)7-5-13/h4-7,12,15H,8-11H2,1-3H3,(H,21,24)	438.383	CC(C)(C)OC(=O)NC1CCN(CC1)C2=NC(=CS2)C3=CC=C(C=C3)Br	RDAIUVQJEWLDBR-UHFFFAOYSA-N		chebi:23665		lincs	LSM-3331;	;formula	C19H24BrN3O2S
chebi:122410				2-[(2R,3R,6S)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		CN(C)CC(=O)N[C@@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NCCN2CCCCC2	InChI=1S/C19H34N4O4/c1-22(2)13-19(26)21-16-7-6-15(27-17(16)14-24)12-18(25)20-8-11-23-9-4-3-5-10-23/h6-7,15-17,24H,3-5,8-14H2,1-2H3,(H,20,25)(H,21,26)/t15-,16-,17+/m1/s1	382.498	C19H34N4O4	HAYHGVRNUREYAI-ZACQAIPSSA-N		chebi:22475		lincs	LSM-33853;	;formula	C19H34N4O4
chebi:129732				[(1R,2aR,8bR)-4-[(3-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(4-oxanyl)methanone		C24H25FN2O4	InChI=1S/C24H25FN2O4/c25-17-5-3-4-16(12-17)23(29)26-13-20-22(18-6-1-2-7-19(18)26)21(14-28)27(20)24(30)15-8-10-31-11-9-15/h1-7,12,15,20-22,28H,8-11,13-14H2/t20-,21-,22+/m0/s1	RAIYMEHSZRPCGC-FDFHNCONSA-N	C1COCCC1C(=O)N2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@@H]2CO)C(=O)C5=CC(=CC=C5)F	424.466				lincs	LSM-41283;	;formula	C24H25FN2O4
chebi:45140				2-amino-5-(aminomethyl)-7-(5-O-phosphono-beta-D-ribofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one		[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H])n1c([H])c(c2c1nc(N([H])[H])n([H])c2=O)C([H])([H])N([H])[H]	391.27398	2-amino-5-(aminomethyl)-7-(5-O-phosphono-beta-D-ribofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one	PHOSPHORIC ACID MONO-[5-(2-AMINO-5-AMINOMETHYL-4-OXO-3,5-DIHYDRO-4H-PYRIDO[2,3-D]PYRIMIDIN-8-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER	InChI=1S/C12H18N5O8P/c13-1-4-2-17(9-6(4)10(20)16-12(14)15-9)11-8(19)7(18)5(25-11)3-24-26(21,22)23/h2,5,7-8,11,18-19H,1,3,13H2,(H2,21,22,23)(H3,14,15,16,20)/t5-,7-,8-,11-/m1/s1	C12H18N5O8P	GIQSPNMTDJCDKB-IOSLPCCCSA-N				pdbechem	PQ1;	;formula	C12H18N5O8P
chebi:72879				cardiolipin 64:2(2-)		CL 64:2	C73H136O17P2		chebi:62237		pmid	19656950;	;formula	C73H136O17P2
chebi:107455				N-[2-[1-[(4-methoxy-3-methylphenyl)methyl]-4-piperidinyl]-3-pyrazolyl]-4-phenylbutanamide		446.585	C27H34N4O2	InChI=1S/C27H34N4O2/c1-21-19-23(11-12-25(21)33-2)20-30-17-14-24(15-18-30)31-26(13-16-28-31)29-27(32)10-6-9-22-7-4-3-5-8-22/h3-5,7-8,11-13,16,19,24H,6,9-10,14-15,17-18,20H2,1-2H3,(H,29,32)	SXWPJZVYZIDLIO-UHFFFAOYSA-N	CC1=C(C=CC(=C1)CN2CCC(CC2)N3C(=CC=N3)NC(=O)CCCC4=CC=CC=C4)OC				lincs	LSM-18810;	;formula	C27H34N4O2
chebi:75160				1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-1D-myo-inositol(1-)		OOIYGIBLKJXABS-AVVBPMCPSA-M	1-hexadecanoyl-2-dodecanoyl-sn-3-phosphatidylinositol(1-)	(2R)-2-(dodecanoyloxy)-3-(hexadecanoyloxy)propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	InChI=1S/C37H71O13P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(38)47-27-29(49-31(39)26-24-22-20-17-12-10-8-6-4-2)28-48-51(45,46)50-37-35(43)33(41)32(40)34(42)36(37)44/h29,32-37,40-44H,3-28H2,1-2H3,(H,45,46)/p-1/t29-,32-,33-,34+,35-,36-,37-/m1/s1	753.91770	PI(16:0/12:0)(1-)	1-hexadecanoyl-2-dodecanoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC	1-hexadecanoyl-2-dodecanoyl-sn-glycero-3-phospho-(1D-myo-inositol)	C37H70O13P		chebi:74364	chebi:64875		formula	C37H70O13P
chebi:110149				N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpropanamide		YINCXXWYKWHBGE-ABSDTBQOSA-N	C23H33N3O4	InChI=1S/C23H33N3O4/c1-7-21(28)25(6)13-20-16(4)12-26(17(5)14-27)23(29)19-10-18(9-8-15(2)3)11-24-22(19)30-20/h10-11,15-17,20,27H,7,12-14H2,1-6H3/t16-,17-,20+/m0/s1	415.527	CCC(=O)N(C)C[C@@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CC(C)C)[C@@H](C)CO)C		chebi:35618		lincs	LSM-21576;	;formula	C23H33N3O4
chebi:91586				4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylic acid but-2-ynyl ester		CC#CCOC(=O)C1=C(N=C2C(=C1N)C3=C(S2)CC(CC3)O)C	InChI=1S/C17H18N2O3S/c1-3-4-7-22-17(21)13-9(2)19-16-14(15(13)18)11-6-5-10(20)8-12(11)23-16/h10,20H,5-8H2,1-2H3,(H2,18,19)	C17H18N2O3S	JDTZAGLGBRRCJT-UHFFFAOYSA-N	330.403				lincs	LSM-1392;	;formula	C17H18N2O3S
chebi:66364				12-methyl-5-dehydrohorminone		COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)C1=C[C@H]2O	InChI=1S/C21H28O4/c1-11(2)14-17(23)15-12(22)10-13-20(3,4)8-7-9-21(13,5)16(15)18(24)19(14)25-6/h10-12,22H,7-9H2,1-6H3/t12-,21+/m1/s1	344.44460	C21H28O4	RUONQJYGQKYSSL-GTJPDFRWSA-N	(4bS,10R)-10-hydroxy-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,10-tetrahydrophenanthrene-1,4-dione	(7alpha)-7-hydroxy-12-methoxyabieta-5,8,12-triene-11,14-dione		chebi:25830	chebi:47985	chebi:35681		pmid	9428161;	;formula	C21H28O4;	;reaxys	7885990
chebi:118003				4-chloro-N-[(2S,3S,6S)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		C1CCC(C1)(C2=CN(N=N2)CC[C@@H]3CC[C@@H]([C@H](O3)CO)NS(=O)(=O)C4=CC=C(C=C4)Cl)O	InChI=1S/C21H29ClN4O5S/c22-15-3-6-17(7-4-15)32(29,30)24-18-8-5-16(31-19(18)14-27)9-12-26-13-20(23-25-26)21(28)10-1-2-11-21/h3-4,6-7,13,16,18-19,24,27-28H,1-2,5,8-12,14H2/t16-,18-,19+/m0/s1	484.999	C21H29ClN4O5S	SNSIFAOUIDJYAO-YTQUADARSA-N				lincs	LSM-29452;	;formula	C21H29ClN4O5S
chebi:16414		chebi:6321	chebi:46484	chebi:46282	chebi:21417	chebi:46418	chebi:46376	chebi:13186		L-valine		V	KZSNJWFQEVHDMF-BYPYZUCNSA-N	L-valine	L-(+)-alpha-Aminoisovaleric acid	L-alpha-Amino-beta-methylbutyric acid	VALINE	117.14638	C5H11NO2	CC(C)[C@H](N)C(O)=O	(S)-valine	L-Valin	InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1	L-Valine	Val	(2S)-2-amino-3-methylbutanoic acid	2-Amino-3-methylbutyric acid		chebi:27266	chebi:83813	chebi:26463	chebi:15705		wikipedia	L-valine;	;pdbechem	VAL;	;kegg	C00183	D00039;	;formula	C5H11NO2;	;cas	72-18-4;	;metacyc	VAL;	;knapsack	C00001398;	;pmid	14608070	17670823	22138982	21706252	22585822	22287678;	;beilstein	1721136;	;hmdb	HMDB00883;	;gmelin	2827;	;drugbank	DB00161;	;reaxys	1721136
chebi:69022				berkeleytrione		BNDPVNXDSQOTOY-OKCDOLPESA-N	COC(=O)[C@@]12C(=C)[C@@](C)(C[C@@H]3[C@]1(C)CC=C1C(C)(C)C(=O)C[C@@H](O)[C@@]31C)C(=O)[C@](C)(O)C2=O	methyl (1R,6aS,7R,9S,11R,12aR,12bS)-1,9-dihydroxy-4,4,6a,9,11,12b-hexamethyl-13-methylidene-3,8,10-trioxo-1,3,4,6,6a,8,9,10,11,12,12a,12b-dodecahydro-7,11-methanocycloocta[a]naphthalene-7(2H)-carboxylate	C26H34O7	458.54400	InChI=1S/C26H34O7/c1-13-22(4)12-15-23(5,26(13,20(31)33-8)19(30)25(7,32)18(22)29)10-9-14-21(2,3)16(27)11-17(28)24(14,15)6/h9,15,17,28,32H,1,10-12H2,2-8H3/t15-,17-,22-,23+,24-,25+,26+/m1/s1		chebi:25248	chebi:36130	chebi:67265	chebi:26878		pmid	17970594	21916432	15012097	18237180;	;formula	C26H34O7;	;reaxys	9741890
chebi:71965				UDP-3-keto-alpha-D-glucose(2-)		562.27000	OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O	InChI=1S/C15H22N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-9,11-14,18,20-21,23-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8-,9-,11-,12-,13-,14-/m1/s1	uridine 5'-[3-(alpha-D-ribo-hexopyranosyl-3-ulose) diphosphate]	UDP-3-keto-alpha-D-glucose	UDP-3-ketoglucose	VRDZHCNPFRUVRQ-SZNRHJFNSA-L	UDP-3-dehydro-alpha-D-glucose(2-)	C15H20N2O17P2				metacyc	CPD-10220;	;formula	C15H20N2O17P2
chebi:125979				(2R)-2-[(4S,5R)-8-(1-cyclohexenyl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C25H38N2O4S/c1-18-14-27(19(2)17-28)32(29,30)25-12-11-22(21-7-5-4-6-8-21)13-23(25)31-24(18)16-26(3)15-20-9-10-20/h7,11-13,18-20,24,28H,4-6,8-10,14-17H2,1-3H3/t18-,19+,24-/m0/s1	C25H38N2O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	JGNQIWALOVNPJK-GLDPYIMESA-N	462.647		chebi:35618		lincs	LSM-37546;	;formula	C25H38N2O4S
chebi:29706				10-deoxymethymycin		CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@H]1C	DZGHWPQKGWXOHD-NHLONWFASA-N	C25H43NO6	Antibiotic YC 17	InChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/b11-10+/t14-,15-,16+,17-,18-,19+,21-,22-,23+,25+/m1/s1	453.61200	YC-17	(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside		chebi:25105		kegg	C11994;	;formula	C25H43NO6;	;lipid_maps_instance	LMPK04000035;	;cas	11091-33-1;	;reaxys	8085280;	;pmid	18548476	17049185	20695498
chebi:74116				2-hydroxystearoyl-CoA(4-)		2-hydroxystearoyl-coenzyme A(4-)	OJQMIXCIJFLULT-WRPLWBMRSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxyoctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	2-hydroxyoctadecanoyl-coenzyme A(4-)	CCCCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	2-hydroxyoctadecanoyl-CoA(4-)	C39H66N7O18P3S	2-hydroxyoctadecanoyl-CoA	1045.96400	InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(47)38(52)68-22-21-41-29(48)19-20-42-36(51)33(50)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-32(63-65(53,54)55)31(49)37(62-28)46-26-45-30-34(40)43-25-44-35(30)46/h25-28,31-33,37,47,49-50H,4-24H2,1-3H3,(H,41,48)(H,42,51)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t27?,28-,31-,32-,33+,37-/m1/s1	2-OH-C18:0-CoA(4-)	2-hydroxy-C18:0-CoA(4-)	2-OH-stearoyl-CoA(4-)		chebi:83139		formula	C39H66N7O18P3S
chebi:129961				(2R)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-8-(4-fluorophenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		CNGAJTGATCBZHJ-RHGYRFJNSA-N	C25H33FN2O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	476.606	InChI=1S/C25H33FN2O4S/c1-17-13-28(18(2)16-29)33(30,31)25-11-8-21(20-6-9-22(26)10-7-20)12-23(25)32-24(17)15-27(3)14-19-4-5-19/h6-12,17-19,24,29H,4-5,13-16H2,1-3H3/t17-,18+,24-/m0/s1				lincs	LSM-41512;	;formula	C25H33FN2O4S
chebi:126796				[(1R)-1'-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-pyridin-4-ylmethanone		C28H34N4O3	474.596	InChI=1S/C28H34N4O3/c1-30-23-15-21(35-2)5-6-22(23)25-26(30)24(17-33)32(27(34)20-7-11-29-12-8-20)18-28(25)9-13-31(14-10-28)16-19-3-4-19/h5-8,11-12,15,19,24,33H,3-4,9-10,13-14,16-18H2,1-2H3/t24-/m0/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)CC5CC5)C(=O)C6=CC=NC=C6)CO	MGDQFVBQSWCYMZ-DEOSSOPVSA-N				lincs	LSM-38359;	;formula	C28H34N4O3
chebi:113738				3-(1,3-benzodioxol-5-yl)-1-[[(2S,3S)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		DFCREXDAKHJSKD-HKARXFIJSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	InChI=1S/C26H34N4O6/c1-16-12-30(17(2)14-31)25(32)19-7-6-8-20(28(3)4)24(19)36-23(16)13-29(5)26(33)27-18-9-10-21-22(11-18)35-15-34-21/h6-11,16-17,23,31H,12-15H2,1-5H3,(H,27,33)/t16-,17-,23+/m0/s1	C26H34N4O6	498.572				lincs	LSM-25170;	;formula	C26H34N4O6
chebi:79810				3-Hydroxy-1-methylestra-1,3,5(10),6-tetraen-17-one		InChI=1S/C19H22O2/c1-11-9-13(20)10-12-3-4-14-15(18(11)12)7-8-19(2)16(14)5-6-17(19)21/h3-4,9-10,14-16,20H,5-8H2,1-2H3/t14-,15+,16+,19+/m1/s1	282.37680	C19H22O2	Cc1cc(O)cc2C=C[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3c12	KRCRSBUGDLOMGX-DRMAHVMPSA-N	1-Methyl-6-dehydroestrone				kegg	C15308;	;formula	C19H22O2
chebi:128678				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO	C31H38N4O5	546.658	InChI=1S/C31H38N4O5/c1-21-17-35(22(2)20-36)30(37)16-25-15-26(33-31(38)24-11-13-32-14-12-24)7-10-28(25)40-29(21)19-34(3)18-23-5-8-27(39-4)9-6-23/h5-15,21-22,29,36H,16-20H2,1-4H3,(H,33,38)/t21-,22+,29-/m1/s1	AGTOXIQHWXFKCO-UETOGOEVSA-N		chebi:25529		lincs	LSM-40232;	;formula	C31H38N4O5
chebi:28855		chebi:23923	chebi:4799		enterobactin		N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(2,3-dihydroxybenzamide)	C30H27N3O15	Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc(O)c2O)NC(=O)c2cccc(O)c2O)c1O	Tri-(2,3-dihydroxy-N-benzoyl-L-serine)-ester	(3S-(3R*,7R*,11R*))-N,N',N''-(2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl)tris(2,3-dihydroxybenzamide)	H6ent	Tri-(N-(2,3-dihydroxybenzoyl)-L-serine)-ester	Enterobactin	Enterochelin	SERBHKJMVBATSJ-BZSNNMDCSA-N	669.54660	InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1				cas	28384-96-5;	;pdbechem	EB4;	;kegg	C05821;	;formula	C30H27N3O15;	;gmelin	781435;	;beilstein	1420020;	;knapsack	C00000735
chebi:79344				tafamidis(1-)		C14H6Cl2NO3	TXEIIPDJKFWEEC-UHFFFAOYSA-M	[O-]C(=O)c1ccc2nc(oc2c1)-c1cc(Cl)cc(Cl)c1	InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)/p-1	2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate	307.10900		chebi:35757		formula	C14H6Cl2NO3
chebi:28088		chebi:42763	chebi:24204	chebi:5302		genistein		5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one	Genistein	Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O	270.23690	InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H	GENISTEIN	4',5,7-trihydroxyisoflavone	Prunetol	TZBJGXHYKVUXJN-UHFFFAOYSA-N	5,7,4'-Trihydroxyisoflavone	5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	C15H10O5	Sophoricol		chebi:55465		wikipedia	Genistein;	;lincs	LSM-5549;	;kegg	C06563;	;formula	C15H10O5;	;beilstein	263823;	;reaxys	263823;	;pdbechem	GEN;	;knapsack	C00002526;	;metacyc	CPD-3141;	;cas	446-72-0;	;drugbank	DB01645;	;pmid	19107852	24379139	18490856	10741415	18413741	24297371	22303062	18815740	11564287	19402570
chebi:78309				alpha-asarone		InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+	trans-Isoasarone	208.25360	COc1cc(OC)c(\\C=C\\C)cc1OC	RKFAZBXYICVSKP-AATRIKPKSA-N	trans-Isoasaron	1,2,4-trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene	Asarone	trans-1,2,4-trimethoxy-5-(1-propenyl)benzene	C12H16O3		chebi:78308		wikipedia	Asarone;	;kegg	C17846;	;hmdb	HMDB31469;	;formula	C12H16O3;	;cas	2883-98-9;	;pmid	22964166	22878197	24498829	22975146	24580506;	;reaxys	1910606
chebi:99166				2-[(2S,4aS,12aS)-5-methyl-8-[(2-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		C23H26N2O7S	RXPZKEATMSRBBD-XKGZKEIXSA-N	474.529	InChI=1S/C23H26N2O7S/c1-14-5-3-4-6-21(14)33(29,30)24-15-7-10-19-17(11-15)23(28)25(2)18-9-8-16(12-22(26)27)32-20(18)13-31-19/h3-7,10-11,16,18,20,24H,8-9,12-13H2,1-2H3,(H,26,27)/t16-,18-,20+/m0/s1	CC1=CC=CC=C1S(=O)(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@H](O4)CC(=O)O)N(C3=O)C		chebi:35358		lincs	LSM-10545;	;formula	C23H26N2O7S
chebi:104319				1-(3,4-dichlorophenyl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H30Cl2N4O4	509.426	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C	LHXFIZLNBSIVPU-DFFLPILJSA-N	InChI=1S/C24H30Cl2N4O4/c1-14-11-27-15(2)13-34-21-8-6-16(9-18(21)23(31)30(3)12-22(14)33-4)28-24(32)29-17-5-7-19(25)20(26)10-17/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15-,22-/m0/s1		chebi:24995		lincs	LSM-15684;	;formula	C24H30Cl2N4O4
chebi:81218				Indicumenone		252.34930	CC1=CC[C@@H](CC1=O)[C@](C)(O)C\\C=C\\C(C)(C)O	PJTUFUCFUDAEPU-YYTFBVJBSA-N	InChI=1S/C15H24O3/c1-11-6-7-12(10-13(11)16)15(4,18)9-5-8-14(2,3)17/h5-6,8,12,17-18H,7,9-10H2,1-4H3/b8-5+/t12-,15+/m0/s1	C15H24O3				kegg	C17612;	;formula	C15H24O3
chebi:53608		chebi:46057		O-(N-acetyl-alpha-D-galactosaminyl)-L-serine		C11H20N2O8	alpha-D-GalNAc-Ser	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@H](N)C(O)=O	GalNAcalpha1-Ser	308.28510	GalNAc(alpha1->O)Ser	O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-serine	O-(N-acetyl-alpha-D-galactosaminyl)-L-serine	InChI=1S/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,7+,8-,9+,11-/m0/s1	REDMNGDGDYFZRE-WKWISIMFSA-N		chebi:83822		pdbechem	TNR;	;pmid	15864747;	;formula	C11H20N2O8;	;reaxys	5115296
chebi:70882				N-octadecanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		717.05470	UTOTXKYACKIVLG-SSNNFMOJSA-N	15-methyl-N-octadecanoylhexadecasphing-4-enine-1-phosphocholine	InChI=1S/C40H81N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-21-24-27-30-33-40(44)41-38(36-48-49(45,46)47-35-34-42(4,5)6)39(43)32-29-26-23-20-18-19-22-25-28-31-37(2)3/h29,32,37-39,43H,7-28,30-31,33-36H2,1-6H3,(H-,41,44,45,46)/b32-29+/t38-,39+/m0/s1	C40H81N2O6P	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C		chebi:70775		formula	C40H81N2O6P
chebi:120488				2-(2,4-dimethoxyphenyl)-N-[[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methylideneamino]-4-quinolinecarboxamide		C30H27F4N3O5	WSVVVAIRIWTYGE-UHFFFAOYSA-N	InChI=1S/C30H27F4N3O5/c1-39-20-9-10-22(27(13-20)41-3)25-14-23(21-6-4-5-7-24(21)36-25)28(38)37-35-15-18-8-11-26(40-2)19(12-18)16-42-17-30(33,34)29(31)32/h4-15,29H,16-17H2,1-3H3,(H,37,38)	585.547	COC1=CC(=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NN=CC4=CC(=C(C=C4)OC)COCC(C(F)F)(F)F)OC				lincs	LSM-31931;	;formula	C30H27F4N3O5
chebi:98180				N-[(2S,3R,6R)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide		InChI=1S/C20H30N6O3/c1-25(2)12-16-13-26(24-23-16)9-7-17-5-6-18(19(14-27)29-17)22-20(28)10-15-4-3-8-21-11-15/h3-4,8,11,13,17-19,27H,5-7,9-10,12,14H2,1-2H3,(H,22,28)/t17-,18-,19-/m1/s1	402.491	C20H30N6O3	CN(C)CC1=CN(N=N1)CC[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)CC3=CN=CC=C3	NKPFHNDONDWVBL-GUDVDZBRSA-N				lincs	LSM-9559;	;formula	C20H30N6O3
chebi:80744				isosilybin		482.43620	InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24?,25+/m0/s1	(2R,3R)-3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-1-benzopyran-4-one	COc1cc(ccc1O)C1Oc2ccc(cc2OC1CO)[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1O	FDQAOULAVFHKBX-DBMPWETRSA-N	C25H22O10		chebi:25235		kegg	C16808;	;hmdb	HMDB33322;	;formula	C25H22O10;	;cas	72581-71-6;	;pmid	25970128	24456525	25708739;	;knapsack	C00008662;	;reaxys	8952975
chebi:98685				2-[(2R,4aR,12aR)-8-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C33H40N6O6	JZQJXXSKGFWMTL-VSUKXTEZSA-N	616.709	InChI=1S/C33H40N6O6/c1-20-31(21(2)45-37-20)36-33(42)35-23-9-12-28-26(15-23)32(41)38(3)27-11-10-25(44-29(27)19-43-28)16-30(40)34-24-13-14-39(18-24)17-22-7-5-4-6-8-22/h4-9,12,15,24-25,27,29H,10-11,13-14,16-19H2,1-3H3,(H,34,40)(H2,35,36,42)/t24-,25-,27-,29+/m1/s1	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@@H](O4)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6)N(C3=O)C				lincs	LSM-10064;	;formula	C33H40N6O6
chebi:112828				4-[2-(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide		C18H20N4O4S	CC1=CC(=C2CCCC(=NNC3=C(C=C(C=C3)S(=O)(=O)N)[N+](=O)[O-])C2=C1)C	388.443	InChI=1S/C18H20N4O4S/c1-11-8-12(2)14-4-3-5-16(15(14)9-11)20-21-17-7-6-13(27(19,25)26)10-18(17)22(23)24/h6-10,21H,3-5H2,1-2H3,(H2,19,25,26)	PMZBGUZHBSTEOQ-UHFFFAOYSA-N				lincs	LSM-24238;	;formula	C18H20N4O4S
chebi:63242				alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc		Galalpha1,3(Fucalpha1,2)Galbeta1,3GlcNAcbeta	UTKJZGYXPDLBQS-STAGDXQRSA-N	alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine	6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)15(35)10(5-30)44-26(22)45-20-11(27-7(2)31)23(40)42-9(4-29)14(20)34/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14+,15-,16+,17-,18-,19+,20+,21-,22+,23+,24-,25+,26-/m0/s1	alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	Gala1-3(Fuca1-2)Galb1-3GlcNAcb	C26H45NO20	Fucalpha1-2(Galalpha1-3)Galbeta1-3GlcNAcbeta	Galalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta	alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc	alphaFuc1-2(alphaGal1-3)betaGal1-3betaGlcNAc	alphaGal1-3(alphaFuc1-2)betaGal1-3betaGlcNAc	alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine	691.63020	blood group B type 1 tetrasaccharide	alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc		chebi:64630		pmid	1609521	19443021	24749871	25568069;	;formula	C26H45NO20
chebi:131223				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyridin-4-ylethyl)acetamide		C1C[C@H]2[C@@H](COC[C@H](CN2CC3=CC(=CC=C3)C(F)(F)F)O)O[C@H]1CC(=O)NCCC4=CC=NC=C4	QCHQNBIYSRQADD-UARRHKHWSA-N	InChI=1S/C26H32F3N3O4/c27-26(28,29)20-3-1-2-19(12-20)14-32-15-21(33)16-35-17-24-23(32)5-4-22(36-24)13-25(34)31-11-8-18-6-9-30-10-7-18/h1-3,6-7,9-10,12,21-24,33H,4-5,8,11,13-17H2,(H,31,34)/t21-,22+,23-,24+/m0/s1	507.546	C26H32F3N3O4				lincs	LSM-13619;	;formula	C26H32F3N3O4
chebi:53556				toluene 2,4-diisocyanate		4-Methyl-m-phenylene diisocyanate	Tolylene-2,4-diisocyanate	2,4-Tolylene diisocyanate	DVKJHBMWWAPEIU-UHFFFAOYSA-N	2,4-diisocyanato-1-methylbenzene	toluene-2,4-diyl diisocyanate	TDI	2,4-Toluene diisocyanate	2,4-TDI	C9H6N2O2	174.15610	Isocyanic acid, 4-methyl-m-phenylene ester	InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3	Cc1ccc(cc1N=C=O)N=C=O	Toluylene-2,4-diisocyanate	2,4-Diisocyanatotoluene		chebi:53555		wikipedia	Toluene_diisocyanate;	;beilstein	744602;	;formula	C9H6N2O2;	;cas	584-84-9;	;pmid	19647056	6296214	24950844	21878336	25042713	17042142	22229538	22151392	24572447	21725071	22206939	9811173;	;reaxys	744602
chebi:62912				2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate		4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid	InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)	C7H10NO6PS	XWECMAHAKFWYNV-UHFFFAOYSA-N	Cc1nc(sc1CCOP(O)(O)=O)C(O)=O	267.19600				pdbechem	3NM;	;pmid	16734458;	;formula	C7H10NO6PS;	;reaxys	10353696
chebi:128785				(5S,8R)-8-[(4-methoxyphenyl)methyl]-5-(phenylmethyl)-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		420.505	C24H28N4O3	ZTXIXZGWFUPFTL-RTWAWAEBSA-N	InChI=1S/C24H28N4O3/c1-30-23-11-7-19(8-12-23)13-20-9-10-22-15-25-27-28(22)17-31-16-21(26-24(20)29)14-18-5-3-2-4-6-18/h2-8,11-12,15,20-21H,9-10,13-14,16-17H2,1H3,(H,26,29)/t20-,21+/m1/s1	COC1=CC=C(C=C1)C[C@H]2CCC3=CN=NN3COC[C@@H](NC2=O)CC4=CC=CC=C4		chebi:51683		lincs	LSM-40337;	;formula	C24H28N4O3
chebi:128554				3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		QIBNXIMKUIWRFU-DURWQBQJSA-N	CC1=CC=C(C=C1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CC(=CC=C5)C(=O)N(C)C)N[C@H]3CO	InChI=1S/C28H31N3O4S/c1-18-7-10-22(11-8-18)36(34,35)31-14-13-23-26(17-32)29-25-12-9-20(16-24(25)27(23)31)19-5-4-6-21(15-19)28(33)30(2)3/h4-12,15-16,23,26-27,29,32H,13-14,17H2,1-3H3/t23-,26+,27-/m1/s1	C28H31N3O4S	505.631				lincs	LSM-40108;	;formula	C28H31N3O4S
chebi:83996				2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-(trimethylsilyl)propan-2-ol		C14H20FN3OSi	293.41200	YABFPHSQTSFWQB-UHFFFAOYSA-N	C[Si](C)(C)CC(O)(Cn1cncn1)c1ccc(F)cc1	InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3	2-(4-fluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-3-(trimethylsilyl)propan-2-ol		chebi:26878		formula	C14H20FN3OSi
chebi:67075				phosphatidylcholine O-34:4		GPCho(O-34:4)	PC(O-34:4)	C42H78NO7P	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	739.55155	phosphatidylcholine(O-34:4)	PC O-34:4		chebi:68489		formula	C42H78NO7P
chebi:93474				3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-cyclopropylpropanamide		CC(C)(C)C1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)NC3CC3	InChI=1S/C18H23N3O2/c1-18(2,3)13-6-4-12(5-7-13)17-20-16(23-21-17)11-10-15(22)19-14-8-9-14/h4-7,14H,8-11H2,1-3H3,(H,19,22)	313.395	XVCFRUVXGHDEOC-UHFFFAOYSA-N	C18H23N3O2				lincs	LSM-3889;	;formula	C18H23N3O2
chebi:68373				(-)-(2S)-5,7,2'-trihydroxy-5'-(1''',1'''-dimethylallyl)-8-prenylflavanone		CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1cc(ccc1O)C(C)(C)C=C	(2S)-5,7-dihydroxy-2-[2-hydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one	InChI=1S/C25H28O5/c1-6-25(4,5)15-8-10-18(26)17(11-15)22-13-21(29)23-20(28)12-19(27)16(24(23)30-22)9-7-14(2)3/h6-8,10-12,22,26-28H,1,9,13H2,2-5H3/t22-/m0/s1	C25H28O5	XTXBYTLPTUGDBR-QFIPXVFZSA-N	408.48680		chebi:38739		pmid	21226489;	;formula	C25H28O5;	;reaxys	21306689
chebi:114593				6-(2-furanyl)-3-methyl-1-phenyl-4-pyrazolo[3,4-b]pyridinecarboxylic acid ethyl ester		347.368	CCOC(=O)C1=CC(=NC2=C1C(=NN2C3=CC=CC=C3)C)C4=CC=CO4	InChI=1S/C20H17N3O3/c1-3-25-20(24)15-12-16(17-10-7-11-26-17)21-19-18(15)13(2)22-23(19)14-8-5-4-6-9-14/h4-12H,3H2,1-2H3	C20H17N3O3	NIKOGSHEFBGJHR-UHFFFAOYSA-N				lincs	LSM-26055;	;formula	C20H17N3O3
chebi:48000				5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole		5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole	InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1	C9H14N3O9P	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cncc1NC(O)=O	339.19604	JHLXDWGVSYMXPL-XVFCMESISA-N	N-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-amine				kegg	C15667;	;formula	C9H14N3O9P
chebi:16619		chebi:11487	chebi:19788	chebi:1286		(2-trans,6-trans)-farnesol		(2E,6E)-Farnesol	2-trans,6-trans-Farnesol	trans,trans-alpha-farnesol	trans-Farnesol	C15H26O	222.36630	(E)-farnesol	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CO	InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+	(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol	(2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol	all-trans-farnesol	(E,E)-farnesol	(2E,6E)-farnesol	trans,trans-farnesol	CRDAMVZIKSXKFV-YFVJMOTDSA-N	(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol	trans-farnesol		chebi:28600		cas	106-28-5;	;kegg	C01126;	;hmdb	HMDB04305;	;gmelin	2210148;	;formula	C15H26O;	;lipid_maps_instance	LMPR0103010001;	;beilstein	1723039;	;metacyc	2-TRANS6-TRANS-FARNESOL;	;knapsack	C00003132;	;reaxys	1723039
chebi:93811				2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-indenyl]acetic acid		CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O	InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)	356.412	MLKXDPUZXIRXEP-UHFFFAOYSA-N	C20H17FO3S		chebi:37910		lincs	LSM-4338;	;formula	C20H17FO3S
chebi:30237				difluorine(.1+)		37.99681	InChI=1S/F2/c1-2/q+1	difluorine(1+)	F2	[F2](.+)	F[F+]	difluorine(.1+)	F2+	PCZTVBPMAMPCIP-UHFFFAOYSA-N	F2(+)		chebi:36890		gmelin	217235;	;formula	F2
chebi:129006				LSM-40558		CN1C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC	InChI=1S/C29H35N3O5/c1-31-19-27-26(35-3)12-10-23(37-27)13-14-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23-,26-,27-/m1/s1	CIRYYAWURCKBQH-FKDDUOCFSA-N	505.606	C29H35N3O5		chebi:24995		lincs	LSM-40558;	;formula	C29H35N3O5
chebi:121274				LSM-32717		CULRBVJGSSAXKJ-UHFFFAOYSA-N	409.436	C22H23N3O5	CN(C)CCN1C(C(C(=O)C1=O)C(=O)C2=CC3=C(C=C2)OCCO3)C4=CC=CC=N4	InChI=1S/C22H23N3O5/c1-24(2)9-10-25-19(15-5-3-4-8-23-15)18(21(27)22(25)28)20(26)14-6-7-16-17(13-14)30-12-11-29-16/h3-8,13,18-19H,9-12H2,1-2H3				lincs	LSM-32717;	;formula	C22H23N3O5
chebi:110250				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C21H28N2O6	404.458	InChI=1S/C21H28N2O6/c1-27-11-20(26)23-13-4-5-17-15(6-13)16-7-14(28-18(10-24)21(16)29-17)8-19(25)22-9-12-2-3-12/h4-6,12,14,16,18,21,24H,2-3,7-11H2,1H3,(H,22,25)(H,23,26)/t14-,16-,18-,21+/m1/s1	IMUPCUMLIPIWQW-OQBJRAFVSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4CC4				lincs	LSM-21699;	;formula	C21H28N2O6
chebi:71549				4-\{[6-endo-amino-6-exo-benzoyl-5-exo-phenylnorbornan-2-yl]oxy\}-4-oxobutanoic acid		C24H25NO5	4-{[(1R,2S,4R,5S,6S)-6-amino-6-benzoyl-5-phenylbicyclo[2.2.1]hept-2-yl]oxy}-4-oxobutanoic acid	N[C@@]1([C@H]2C[C@H](CC2OC(=O)CCC(O)=O)[C@H]1c1ccccc1)C(=O)c1ccccc1	InChI=1S/C24H25NO5/c25-24(23(29)16-9-5-2-6-10-16)18-13-17(22(24)15-7-3-1-4-8-15)14-19(18)30-21(28)12-11-20(26)27/h1-10,17-19,22H,11-14,25H2,(H,26,27)/t17-,18+,19?,22-,24-/m1/s1	YYUSZVUKKRMJFD-HAHIRZQVSA-N	407.45900		chebi:76224	chebi:36244		pmid	11724535;	;formula	C24H25NO5
chebi:106754				N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C	579.754	UJYZNBPSVBHVBP-ZUVQJFRASA-N	InChI=1S/C28H45N5O6S/c1-20-15-33(21(2)18-34)28(35)24-14-23(30(4)5)11-12-25(24)39-22(3)10-8-9-13-38-26(20)16-32(7)40(36,37)27-17-31(6)19-29-27/h11-12,14,17,19-22,26,34H,8-10,13,15-16,18H2,1-7H3/t20-,21-,22+,26-/m1/s1	C28H45N5O6S		chebi:24995		lincs	LSM-18109;	;formula	C28H45N5O6S
chebi:102325				N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-2-fluoro-N-methylbenzamide		C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@@H](CN(C)C(=O)C2=CC=CC=C2F)OC	InChI=1S/C23H30ClFN2O5S/c1-16(22(32-4)14-26(3)23(29)20-7-5-6-8-21(20)25)13-27(17(2)15-28)33(30,31)19-11-9-18(24)10-12-19/h5-12,16-17,22,28H,13-15H2,1-4H3/t16-,17+,22+/m0/s1	C23H30ClFN2O5S	501.013	FWFBMTYWKZBKQZ-GSHUGGBRSA-N		chebi:35358		lincs	LSM-13678;	;formula	C23H30ClFN2O5S
chebi:29208				dithionic acid		1,4-dihydrido-2,2,3,3-tetraoxido-1,4-dioxy-2,3-disulfy-[4]catena	[H]OS(=O)(=O)S(=O)(=O)O[H]	[(HO)(O)2SS(O)2(OH)]	hypodisulfuric acid	bis(hydroxidodioxidosulfur)(S--S)	H2O6S2	dithionic acid	162.14428	RMGVZKRVHHSUIM-UHFFFAOYSA-N	InChI=1S/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)	H2S2O6				cas	14970-71-9;	;gmelin	82514;	;formula	H2O6S2
chebi:24115				fuconate		6-deoxygalactonate	C6H11O6		chebi:33769		formula	C6H11O6
chebi:94953				5-chloro-2-[(3-methylphenyl)methylsulfonyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-pyrimidinecarboxamide		UMBCEWOZRUBUBU-UHFFFAOYSA-N	451.953	InChI=1S/C18H18ClN5O3S2/c1-10(2)16-23-24-17(28-16)22-15(25)14-13(19)8-20-18(21-14)29(26,27)9-12-6-4-5-11(3)7-12/h4-8,10H,9H2,1-3H3,(H,22,24,25)	C18H18ClN5O3S2	CC1=CC(=CC=C1)CS(=O)(=O)C2=NC=C(C(=N2)C(=O)NC3=NN=C(S3)C(C)C)Cl		chebi:48438		lincs	LSM-6172;	;formula	C18H18ClN5O3S2
chebi:130093				(6R,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C29H33N3O4/c1-36-24-11-5-10-23(16-24)30-29(35)31-17-25-28(26(19-33)32(25)27(34)18-31)22-14-12-21(13-15-22)9-4-8-20-6-2-3-7-20/h5,10-16,20,25-26,28,33H,2-3,6-8,17-19H2,1H3,(H,30,35)/t25-,26+,28+/m0/s1	487.591	COC1=CC=CC(=C1)NC(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5	GTCWMVFGOIOCEG-ZRRKCSAHSA-N	C29H33N3O4				lincs	LSM-41643;	;formula	C29H33N3O4
chebi:112732				3-(1-azepanylsulfonyl)-4-chloro-N-(1H-1,2,4-triazol-5-yl)benzamide		C15H18ClN5O3S	C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NC3=NC=NN3)Cl	VHYZTYARFPXAMM-UHFFFAOYSA-N	InChI=1S/C15H18ClN5O3S/c16-12-6-5-11(14(22)19-15-17-10-18-20-15)9-13(12)25(23,24)21-7-3-1-2-4-8-21/h5-6,9-10H,1-4,7-8H2,(H2,17,18,19,20,22)	383.855		chebi:35358		lincs	LSM-24142;	;formula	C15H18ClN5O3S
chebi:49016				3-(methylthio)propionate		CSCCC([O-])=O	3-(methylsulfanyl)propanoate	3-(methylthio)propanoate	C4H7O2S	119.16318	CAOMCZAIALVUPA-UHFFFAOYSA-M	3-methylthiopropanoate	InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1		chebi:59848		beilstein	7125938;	;hmdb	HMDB01527;	;pmid	2505673	3589145;	;formula	C4H7O2S
chebi:115338				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		487.633	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4CCOCC4	InChI=1S/C27H41N3O5/c1-18-14-30(15-20-9-11-34-12-10-20)19(2)17-35-24-13-22(28-26(31)21-5-6-21)7-8-23(24)27(32)29(3)16-25(18)33-4/h7-8,13,18-21,25H,5-6,9-12,14-17H2,1-4H3,(H,28,31)/t18-,19-,25-/m1/s1	C27H41N3O5	KLLGWSLDFNRCLI-MPCDZSKCSA-N		chebi:24995		lincs	LSM-26795;	;formula	C27H41N3O5
chebi:49936		chebi:49935	chebi:32996		uranium(0)		InChI=1S/U	U(0)	URANIUM ATOM	JFALSRSLKYAFGM-UHFFFAOYSA-N	uranium(0)	238.02890	U	uranium	[U]		chebi:50558		pdbechem	U1;	;gmelin	16315;	;formula	U	238.02890
chebi:81212				Kikkanol D		InChI=1S/C15H26O3/c1-10(2)13-8-7-12(9-16)6-4-5-11(3)14(17)15(13)18/h6,10,13-18H,3-5,7-9H2,1-2H3/b12-6+/t13-,14+,15+/m0/s1	C15H26O3	CC(C)[C@@H]1CC\\C(CO)=C/CCC(=C)[C@@H](O)[C@@H]1O	254.36510	DXLKOOQBJKRNLJ-AZTPNKIGSA-N				kegg	C17606;	;formula	C15H26O3
chebi:167099				benzo[d]isothiazol-3-one		1,2-Benzisothiazolin-3-one	2,3-dihydro-3-oxo-1,2-benzisothiazole	1,2-Benzisothiazoline-3-one	151.18600	benzisothiazolone	C7H5NOS	IPX	DMSMPAJRVJJAGA-UHFFFAOYSA-N	InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)	1,2-benzisothiazol-3(2H)-one	BIT	1,2-Benzisothiazol-3(2H)-one	O=c1[nH]sc2ccccc12				wikipedia	Benzisothiazolinone;	;cas	2634-33-5;	;hmdb	HMDB34413;	;formula	C7H5NOS;	;beilstein	119510;	;pmid	9231500	6446435	21903403	17988285	23429043	8833462	9046655	10201825	10604041;	;reaxys	119510
chebi:91913				1H-indole-3-carboxylic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester		284.354	ZNRGQMMCGHDTEI-UHFFFAOYSA-N	CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43	C17H20N2O2	InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3		chebi:46867		lincs	LSM-1851;	;formula	C17H20N2O2
chebi:61462				(E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid		O[C@H]1C=CC=C(/C=C/C(O)=O)[C@H]1O	InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/b5-4+/t7-,9+/m0/s1	C9H10O4	(2E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]prop-2-enoic acid	182.17330	AEUBLTTWYCDTGM-HXOXMVQHSA-N		chebi:49071		kegg	C12622;	;formula	C9H10O4
chebi:127446				1-[[(2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		434.573	InChI=1S/C23H38N4O4/c1-15(2)24-23(30)26(7)13-21-16(3)12-27(17(4)14-28)22(29)11-18-10-19(25(5)6)8-9-20(18)31-21/h8-10,15-17,21,28H,11-14H2,1-7H3,(H,24,30)/t16-,17-,21+/m0/s1	RCIJUMNSSGEJFF-XGHQBKJUSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	C23H38N4O4		chebi:23665		lincs	LSM-39004;	;formula	C23H38N4O4
chebi:36521				eremophilane		InChI=1S/C15H28/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h11-14H,5-10H2,1-4H3/t12-,13+,14+,15+/m0/s1	C15H28	AJWBFJHTFGRNDG-GBJTYRQASA-N	(1S,4aR,7R,8aR)-7-isopropyl-1,8a-dimethyldecahydronaphthalene	eremophilane	[H][C@]12CCC[C@H](C)[C@@]1(C)C[C@@H](CC2)C(C)C	208.38282	(1S,4aR,7R,8aR)-1,8a-dimethyl-7-(propan-2-yl)decahydronaphthalene				beilstein	2498022;	;formula	C15H28
chebi:127110				(2R)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol		C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CCOCC4)O	412.566	InChI=1S/C25H36N2O3/c1-19(29)4-5-20-6-8-22(9-7-20)25-23-17-26(16-21-10-14-30-15-11-21)12-2-3-13-27(23)24(25)18-28/h6-9,19,21,23-25,28-29H,2-3,10-18H2,1H3/t19-,23-,24+,25-/m1/s1	C25H36N2O3	BFTPGHPTOTYTCQ-SXPGVMETSA-N				lincs	LSM-38672;	;formula	C25H36N2O3
chebi:67903				Vaby C		InChI=1S/C116H178N38O38S6/c1-50(2)32-65-112(190)152-29-16-23-76(152)106(184)147-86(51(3)4)108(186)144-69-44-193-194-45-70-101(179)140-68(43-156)99(177)143-73-48-197-195-46-71(146-111(189)89(55(9)158)149-96(174)62(25-26-85(167)168)133-82(164)39-129-93(69)171)100(178)131-53(7)91(169)127-37-80(162)126-38-81(163)132-60(20-13-27-123-115(119)120)94(172)142-72(102(180)138-64(35-79(118)161)97(175)151-90(56(10)159)114(192)154-31-15-22-75(154)105(183)130-41-84(166)135-70)47-196-198-49-74(104(182)150-88(54(8)157)110(188)136-61(21-14-28-124-116(121)122)95(173)137-63(34-78(117)160)92(170)128-40-83(165)134-65)145-109(187)87(52(5)6)148-107(185)77-24-17-30-153(77)113(191)66(139-98(176)67(42-155)141-103(73)181)33-57-36-125-59-19-12-11-18-58(57)59/h11-12,18-19,36,50-56,60-77,86-90,125,155-159H,13-17,20-35,37-49H2,1-10H3,(H2,117,160)(H2,118,161)(H,126,162)(H,127,169)(H,128,170)(H,129,171)(H,130,183)(H,131,178)(H,132,163)(H,133,164)(H,134,165)(H,135,166)(H,136,188)(H,137,173)(H,138,180)(H,139,176)(H,140,179)(H,141,181)(H,142,172)(H,143,177)(H,144,186)(H,145,187)(H,146,189)(H,147,184)(H,148,185)(H,149,174)(H,150,182)(H,151,175)(H,167,168)(H4,119,120,123)(H4,121,122,124)/t53-,54+,55+,56+,60-,61-,62-,63-,64-,65-,66?,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,86-,87-,88-,89-,90-/m0/s1	C116H178N38O38S6	CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O	2905.27600	DPZQEPJSEVGFEC-JVUKGDGHSA-N		chebi:15841		pmid	21434649;	;formula	C116H178N38O38S6
chebi:88972				TG(18:1(9Z)/16:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso6]		TG(18:1w9/16:0/22:5w3)	InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-34-31-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-27,29-31,35,37,56H,4-6,8-9,11-15,17-18,20-24,28,32-34,36,38-55H2,1-3H3/b10-7-,19-16-,27-25-,30-29-,31-26-,37-35-/t56-/m1/s1	1-Oleoyl-2-palmitoyl-3-docosapentaenoyl-glycerol	TAG(18:1/16:0/22:5)	TAG(18:1n9/16:0/22:5n3)	Triacylglycerol	C59H102O6	Tracylglycerol(18:1n9/16:0/22:5n3)	Tracylglycerol(56:6)	TAG(18:1w9/16:0/22:5w3)	Tracylglycerol(18:1w9/16:0/22:5w3)	TG(18:1/16:0/22:5)	Tracylglycerol(18:1/16:0/22:5)	TG(56:6)	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	FMWBJEAEGFGGAB-URMSEKCYSA-N	TAG(56:6)	(2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate	Triglyceride	907.440	TG(18:1n9/16:0/22:5n3)		chebi:17855		hmdb	HMDB10454;	;pmid	20671299;	;formula	C59H102O6
chebi:66200				(+)-tephrorin B		[H][C@@]1(COC(C)(C)[C@@]1([H])OC(=O)\\C=C\\c1ccccc1)c1c(O)ccc2C(=O)C[C@H](Oc12)c1ccccc1	QBEVDWJGVNNOGT-NTWNTOQNSA-N	C30H28O6	InChI=1S/C30H28O6/c1-30(2)29(36-26(33)16-13-19-9-5-3-6-10-19)22(18-34-30)27-23(31)15-14-21-24(32)17-25(35-28(21)27)20-11-7-4-8-12-20/h3-16,22,25,29,31H,17-18H2,1-2H3/b16-13+/t22-,25+,29+/m1/s1	(3S,4S)-4-[(2S)-3,4-dihydro-7-hydroxy-4-oxo-2-phenyl-2H-1-benzopyran-8-yl]tetrahydro-2,2-dimethyl-3-furanyl(2E)-3-phenyl-2-propenoate	484.53970		chebi:36087	chebi:38748		pmid	10814365;	;reaxys	8656625;	;formula	C30H28O6;	;lipid_maps_instance	LMPK12140009
chebi:111980				N-[(5S,6R,9R)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyridinecarboxamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=N3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCCCC4	YTWLCSLRNCVYEM-LGVUCKNBSA-N	536.664	C30H40N4O5	InChI=1S/C30H40N4O5/c1-20-17-34(29(36)22-10-6-5-7-11-22)21(2)19-39-26-16-23(32-28(35)25-12-8-9-15-31-25)13-14-24(26)30(37)33(3)18-27(20)38-4/h8-9,12-16,20-22,27H,5-7,10-11,17-19H2,1-4H3,(H,32,35)/t20-,21-,27-/m1/s1		chebi:24995		lincs	LSM-23393;	;formula	C30H40N4O5
chebi:118005				N-[2-[(2R,5R,6S)-5-acetamido-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide		GIRVAELHWNMQPN-JHJVBQTASA-N	InChI=1S/C14H24N2O4/c1-9(18)16-12-5-4-11(20-13(12)8-17)6-7-15-14(19)10-2-3-10/h10-13,17H,2-8H2,1H3,(H,15,19)(H,16,18)/t11-,12-,13-/m1/s1	284.352	CC(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CCNC(=O)C2CC2	C14H24N2O4				lincs	LSM-29454;	;formula	C14H24N2O4
chebi:113970				3-fluoro-N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO	505.582	InChI=1S/C29H32FN3O4/c1-18-8-10-21(11-9-18)23-13-25-27(31-14-23)37-26(19(2)15-33(29(25)36)20(3)17-34)16-32(4)28(35)22-6-5-7-24(30)12-22/h5-14,19-20,26,34H,15-17H2,1-4H3/t19-,20-,26+/m0/s1	WIHAZNHSVPJONK-CUVVAGTFSA-N	C29H32FN3O4				lincs	LSM-25402;	;formula	C29H32FN3O4
chebi:131225				2-[(2R,4aS,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(1,3-dihydroisobenzofuran-5-yl)acetamide		QXDICPGBMSBLQM-RXWNPYQGSA-N	C30H30ClN3O7S	612.095	InChI=1S/C30H30ClN3O7S/c1-34-26-10-7-23(14-29(35)32-21-5-2-18-15-39-16-19(18)12-21)41-28(26)17-40-27-11-6-22(13-25(27)30(34)36)33-42(37,38)24-8-3-20(31)4-9-24/h2-6,8-9,11-13,23,26,28,33H,7,10,14-17H2,1H3,(H,32,35)/t23-,26+,28-/m1/s1	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)Cl)CC(=O)NC5=CC6=C(COC6)C=C5		chebi:35358		lincs	LSM-13719;	;formula	C30H30ClN3O7S
chebi:47752				1-\{[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl\}-4-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine		1-{[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl}-4-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine	InChI=1S/C23H29ClN4O2S/c24-22-3-1-20(2-4-22)9-18-31(29,30)28-16-14-26(15-17-28)19-21-7-12-27(13-8-21)23-5-10-25-11-6-23/h1-6,9-11,18,21H,7-8,12-17,19H2/b18-9+	C23H29ClN4O2S	[H]c1nc([H])c([H])c(c1[H])N1C([H])([H])C([H])([H])C([H])(C([H])([H])N2C([H])([H])C([H])([H])N(C([H])([H])C2([H])[H])S(=O)(=O)C(\\[H])=C(/[H])c2c([H])c([H])c(Cl)c([H])c2[H])C([H])([H])C1([H])[H]	461.02082	1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE	ZOSSOFIFNGGDKG-GIJQJNRQSA-N		chebi:46918		pdbechem	XMK;	;formula	C23H29ClN4O2S
chebi:96788				1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		InChI=1S/C24H36N6O5/c1-17-12-30(18(2)15-31)23(32)6-5-11-29-13-20(26-27-29)16-35-22(17)14-28(3)24(33)25-19-7-9-21(34-4)10-8-19/h7-10,13,17-18,22,31H,5-6,11-12,14-16H2,1-4H3,(H,25,33)/t17-,18+,22-/m0/s1	488.581	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)N=N2)[C@H](C)CO	C24H36N6O5	OFOUXQSPHPQRAF-SVMVAKDDSA-N		chebi:24995		lincs	LSM-8167;	;formula	C24H36N6O5
chebi:71347				anagalligenin A		InChI=1S/C30H50O5/c1-24(2)14-19-29-13-9-18-26(5)11-10-20(31)25(3,4)17(26)8-12-27(18,6)28(29,7)16-22(33)30(19,21(32)15-24)23(34)35-29/h17-23,31-34H,8-16H2,1-7H3/t17-,18+,19-,20-,21-,22+,23+,26-,27+,28-,29-,30-/m0/s1	490.71500	(3beta,16alpha,22alpha)-13,28-epoxyoleanane-3,16,22,28-tetrol	C30H50O5	HUTBSECGWQRLCI-OWYJUUJQSA-N	[H][C@]1(O)CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]24O[C@@H](O)[C@@]5([C@@H](O)CC(C)(C)C[C@@]25[H])[C@H](O)C[C@@]34C)C1(C)C		chebi:35681	chebi:37407	chebi:38131		pmid	16595968;	;formula	C30H50O5
chebi:73353				Ala-Leu-Ala-Pro		RUQBGIMJQUWXPP-CYDGBPFRSA-N	370.44390	A-L-A-P	C17H30N4O5	InChI=1S/C17H30N4O5/c1-9(2)8-12(20-14(22)10(3)18)15(23)19-11(4)16(24)21-7-5-6-13(21)17(25)26/h9-13H,5-8,18H2,1-4H3,(H,19,23)(H,20,22)(H,25,26)/t10-,11-,12-,13-/m0/s1	ALAP	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O	L-Ala-L-Leu-L-Ala-L-Pro	L-alanyl-L-leucyl-L-alanyl-L-proline		chebi:48030		formula	C17H30N4O5
chebi:49591		chebi:32998	chebi:49590		europium(3+)		Eu	[Eu+3]	InChI=1S/Eu/q+3	europium(3+)	europium(3+) ion	Europium, ion (Eu3+)	europium(III) cation	Eu(3+)	LNBHUCHAFZUEGJ-UHFFFAOYSA-N	151.96400	EUROPIUM (III) ION				cas	22541-18-0;	;pdbechem	EU3;	;gmelin	15985;	;formula	151.96400	Eu
chebi:108664				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	C28H31Cl2N5O4	InChI=1S/C28H31Cl2N5O4/c1-17-13-35(18(2)16-36)28(38)20-5-4-6-23(33-27(37)24-12-31-9-10-32-24)26(20)39-25(17)15-34(3)14-19-7-8-21(29)22(30)11-19/h4-12,17-18,25,36H,13-16H2,1-3H3,(H,33,37)/t17-,18+,25+/m1/s1	572.484	KGMOSJADCSKDLW-UZEJHQAJSA-N		chebi:37622		lincs	LSM-20063;	;formula	C28H31Cl2N5O4
chebi:98571				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C28H27N3O7	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CN=CC=C6	InChI=1S/C28H27N3O7/c32-14-25-27-21(10-19(37-25)11-26(33)30-13-16-2-1-7-29-12-16)20-9-18(4-6-22(20)38-27)31-28(34)17-3-5-23-24(8-17)36-15-35-23/h1-9,12,19,21,25,27,32H,10-11,13-15H2,(H,30,33)(H,31,34)/t19-,21+,25-,27-/m1/s1	517.531	PHEIPYKARIAFSI-DBXGMPFESA-N				lincs	LSM-9950;	;formula	C28H27N3O7
chebi:117277				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	ILXKPNUBZXTBRO-MOWSHJCCSA-N	InChI=1S/C17H24N2O6S/c1-19(2)16(21)8-11-7-13-12-6-10(18-26(3,22)23)4-5-14(12)25-17(13)15(9-20)24-11/h4-6,11,13,15,17-18,20H,7-9H2,1-3H3/t11-,13-,15-,17+/m0/s1	384.449	C17H24N2O6S		chebi:35358		lincs	LSM-28726;	;formula	C17H24N2O6S
chebi:76031				poly[d(G)].poly[d(C)]		C57H76N24O38P6	poly(dG-dC)	1891.19390				pmid	22362183	7509814	23968995;	;formula	C57H76N24O38P6
chebi:88641				PI(18:2(9Z,12Z)/18:0)		863.108	1-Linoleoyl-2-stearoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(18:2/18:0)	[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(18:2/18:0)	AXGVJUACAGEWGQ-TYYHIVGOSA-N	InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,37,40-45,48-52H,3-10,12,14-16,18,20-36H2,1-2H3,(H,53,54)/b13-11-,19-17-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	PI(18:2/18:0)	1-(9Z,12Z-Octadecadienoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	PI(18:2w6/18:0)	PI(36:2)	Phosphatidylinositol(36:2)	Phosphatidylinositol(18:2n6/18:0)	C45H83O13P	PIno(18:2n6/18:0)	Phosphatidylinositol(18:2w6/18:0)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O	PIno(18:2w6/18:0)	PI(18:2n6/18:0)	PIno(36:2)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09847;	;metacyc	Phosphatidylinositols;	;formula	C45H83O13P;	;pmid	20671299
chebi:9683				Trichlormethiazide		InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)	C8H8Cl3N3O4S2	LMJSLTNSBFUCMU-UHFFFAOYSA-N	Trichlormethiazide	380.658	NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C(Cl)Cl)cc1Cl				cas	133-67-5;	;lincs	LSM-4383;	;kegg	D00658	C07767;	;formula	C8H8Cl3N3O4S2
chebi:67739				Hippolide H		C25H38O5	CC(=C)[C@H](O)CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(CO)=C\\C[C@H]1OC(=O)C=C1CO	(2R)-2-[(2Z,6E,10E,14R)-14-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10,15-tetraenyl]-3-(hydroxymethyl)-2H-furan-5-one	XNMRMIQHFBZNQK-QONDXCIHSA-N	418.56620	InChI=1S/C25H38O5/c1-18(2)23(28)13-11-20(4)8-5-7-19(3)9-6-10-21(16-26)12-14-24-22(17-27)15-25(29)30-24/h8-9,12,15,23-24,26-28H,1,5-7,10-11,13-14,16-17H2,2-4H3/b19-9+,20-8+,21-12-/t23-,24-/m1/s1		chebi:49193		pmid	21548579;	;formula	C25H38O5
chebi:103083				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		SADUCKDCBXEUGG-USHXRURQSA-N	C1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	C25H34N2O6	458.548	InChI=1S/C25H34N2O6/c28-15-22-24-20(13-18(32-22)14-23(29)27-8-2-1-3-9-27)19-12-17(4-5-21(19)33-24)26-25(30)16-6-10-31-11-7-16/h4-5,12,16,18,20,22,24,28H,1-3,6-11,13-15H2,(H,26,30)/t18-,20+,22-,24-/m1/s1				lincs	LSM-14428;	;formula	C25H34N2O6
chebi:3937				Cucumopine		XGCZNSAJOHDWQS-KGFZYKRKSA-N	Cucumopine	283.238	C11H13N3O6	InChI=1S/C11H13N3O6/c15-7(16)1-2-11(10(19)20)8-5(12-4-13-8)3-6(14-11)9(17)18/h4,6,14H,1-3H2,(H,12,13)(H,15,16)(H,17,18)(H,19,20)/t6-,11-/m0/s1	OC(=O)CC[C@@]1(N[C@@H](Cc2nc[nH]c12)C(O)=O)C(O)=O		chebi:83925		cas	110342-24-0;	;kegg	C08475;	;knapsack	C00001533;	;formula	C11H13N3O6
chebi:130440				(1S)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-yl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		464.580	RSUQALRHXNGDLT-GOSISDBHSA-N	C22H32N4O5S	CCS(=O)(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)NC(C)C	InChI=1S/C22H32N4O5S/c1-6-32(29,30)25-11-22(12-25)13-26(21(28)23-14(2)3)18(10-27)20-19(22)16-8-7-15(31-5)9-17(16)24(20)4/h7-9,14,18,27H,6,10-13H2,1-5H3,(H,23,28)/t18-/m1/s1				lincs	LSM-41989;	;formula	C22H32N4O5S
chebi:97512				2-[(2R,3R,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		InChI=1S/C24H27N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-11,15,18-19,22,28H,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18-,19+,22-/m0/s1	UDMIDSQAUXVXMN-XCRNZQRYSA-N	453.489	C24H27N3O6	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4				lincs	LSM-8891;	;formula	C24H27N3O6
chebi:62092				alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp		CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O	869.77020	Gal-alpha(1,3)Gal-beta(1,4)GlcNAc-beta(1,3)Gal-beta(1,4)Glc	alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc	BPOHOIOXNANONG-NIOSIUQOSA-N	alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	C32H55NO26	InChI=1S/C32H55NO26/c1-7(38)33-13-17(42)25(57-32-24(49)27(16(41)9(3-35)54-32)59-30-22(47)18(43)14(39)8(2-34)53-30)11(5-37)55-29(13)51-6-12-15(40)19(44)23(48)31(56-12)58-26-10(4-36)52-28(50)21(46)20(26)45/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17-,18+,19+,20-,21-,22-,23-,24-,25-,26-,27+,28?,29-,30-,31+,32+/m1/s1				kegg	G12327;	;pmid	17724458;	;formula	C32H55NO26
chebi:116286				5-[[2-methoxy-4-(4-morpholinyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione		C16H17N3O5	CRYWJHOHJMFHGX-UHFFFAOYSA-N	InChI=1S/C16H17N3O5/c1-23-13-9-11(19-4-6-24-7-5-19)3-2-10(13)8-12-14(20)17-16(22)18-15(12)21/h2-3,8-9H,4-7H2,1H3,(H2,17,18,20,21,22)	331.324	COC1=C(C=CC(=C1)N2CCOCC2)C=C3C(=O)NC(=O)NC3=O				lincs	LSM-27741;	;formula	C16H17N3O5
chebi:80443				Etherolenic acid		QWRJRLCIDLDGLM-GTTHPXIQSA-N	C18H28O3	292.41310	(9Z,11E,1'E,3'Z)-12-(1',3'-Hexadienyloxy)-9,11-dodecadienoic acid	InChI=1S/C18H28O3/c1-2-3-4-13-16-21-17-14-11-9-7-5-6-8-10-12-15-18(19)20/h3-4,9,11,13-14,16-17H,2,5-8,10,12,15H2,1H3,(H,19,20)/b4-3-,11-9-,16-13+,17-14+	CC\\C=C/C=C/O\\C=C\\C=C/CCCCCCCC(O)=O		chebi:59554		kegg	C16319;	;formula	C18H28O3
chebi:63640		chebi:84727		26-hydroxycholest-4-en-3-one		CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	400.63710	InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16,18-19,22-25,28H,5-15,17H2,1-4H3/t18?,19-,22+,23-,24+,25+,26+,27-/m1/s1	CXUORUGFOXGJNY-XVENTEFESA-N	3-oxocholest-4-en-26-ol	(25xi)-26-hydroxycholest-4-en-3-one	C27H44O2	cholest-4-ene-26-ol-3-one		chebi:47909		cas	19257-21-7;	;reaxys	4883045;	;formula	C27H44O2;	;pmid	19843222
chebi:75449				1-oleoyl-2-arachidonoyl-sn-glycerol		CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	DG (18:1(n-9)/20:4(n-6)/0:0)	1-(9Z)-octadecenoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycerol	642.99150	LWXLWRXRJKMNLM-GOZUYJTOSA-N	1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,39,42H,3-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3/b13-11-,19-17-,21-18-,24-22-,30-28-/t39-/m0/s1	DG(18:1(9Z)/20:4(5Z,8Z,11Z,14Z)/0:0)	(2S)-1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	C41H70O5		chebi:17815		hmdb	HMDB07228;	;formula	C41H70O5;	;lipid_maps_instance	LMGL02010121
chebi:104750				N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C24H41N3O6S	HNAHSZOZZNPVNF-CROMWVBPSA-N	InChI=1S/C24H41N3O6S/c1-17-14-27(18(2)16-28)24(29)21-13-20(25-34(6,30)31)10-11-22(21)33-19(3)9-7-8-12-32-23(17)15-26(4)5/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18-,19+,23-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C	499.666		chebi:24995		lincs	LSM-16113;	;formula	C24H41N3O6S
chebi:123954				N-[(3S,9R,10S)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h13-18,20,24-26,28,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26-,32-/m0/s1	C35H50N4O6	LKIIRWUIYHEPDR-FBIDWWCOSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4	622.796		chebi:24995		lincs	LSM-35396;	;formula	C35H50N4O6
chebi:123790				1-[[(2R,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea		QJWSWWKQIHLYJD-IECBHUPTSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@H](C)CO	InChI=1S/C26H36N4O4/c1-18-15-30(19(2)17-31)25(32)14-20-13-22(28(3)4)11-12-23(20)34-24(18)16-29(5)26(33)27-21-9-7-6-8-10-21/h6-13,18-19,24,31H,14-17H2,1-5H3,(H,27,33)/t18-,19-,24+/m1/s1	C26H36N4O4	468.589				lincs	LSM-35232;	;formula	C26H36N4O4
chebi:97208				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide		InChI=1S/C22H28ClN3O4S/c23-18-4-2-1-3-15(18)10-25-21(28)9-17-5-6-19-20(30-17)14-29-13-16(27)11-26(19)12-22-24-7-8-31-22/h1-4,7-8,16-17,19-20,27H,5-6,9-14H2,(H,25,28)/t16-,17+,19-,20+/m0/s1	465.995	C1C[C@H]2[C@@H](COC[C@H](CN2CC3=NC=CS3)O)O[C@H]1CC(=O)NCC4=CC=CC=C4Cl	VRNJYJIECLSBHX-KVPLUYHFSA-N	C22H28ClN3O4S				lincs	LSM-8587;	;formula	C22H28ClN3O4S
chebi:9788				Type A glycolipid		Type A glycolipid	GalNAc-alpha1->3(Fuc-alpha1->2)Gal-beta1->3GlcNAc-beta1->3LacCer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	C59H102N3O32R	GalNAc-alpha1->3(Fuc-alpha1->2)Gal-beta1->3GlcNAc-beta1->3Gal-beta1->4Glc-beta1->1'Cer				kegg	G00054	C06132;	;formula	C59H102N3O32R
chebi:81061				Epithienamycin F		394.42100	InChI=1S/C13H18N2O8S2/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h6,8,10H,3-5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22)/t6-,8+,10-/m0/s1	C[C@H](OS(O)(=O)=O)[C@H]1[C@H]2CC(SCCNC(C)=O)=C(N2C1=O)C(O)=O	C13H18N2O8S2	HZYSJDYRQDXUAB-IONOHQLYSA-N		chebi:46633		cas	79057-45-7;	;kegg	C17399;	;formula	C13H18N2O8S2
chebi:103233				LSM-14577		CC=CC1=CC=C2[C@H]3[C@@H](CN2C1=O)[C@@H]([C@H](N3C(=O)C4=NC=CN=C4)C(=O)N[C@@H](C)C5=CC=CC=C5)CO	499.562	GAGDVGIWPFJCDU-DDNPLQQISA-N	InChI=1S/C28H29N5O4/c1-3-7-19-10-11-23-24-20(15-32(23)27(19)36)21(16-34)25(33(24)28(37)22-14-29-12-13-30-22)26(35)31-17(2)18-8-5-4-6-9-18/h3-14,17,20-21,24-25,34H,15-16H2,1-2H3,(H,31,35)/t17-,20-,21-,24+,25-/m0/s1	C28H29N5O4		chebi:22475		lincs	LSM-14577;	;formula	C28H29N5O4
chebi:111198				1,3-benzothiazol-2-yl-[4-(2-pyridinyl)-1-piperazinyl]methanone		InChI=1S/C17H16N4OS/c22-17(16-19-13-5-1-2-6-14(13)23-16)21-11-9-20(10-12-21)15-7-3-4-8-18-15/h1-8H,9-12H2	C1CN(CCN1C2=CC=CC=N2)C(=O)C3=NC4=CC=CC=C4S3	324.402	C17H16N4OS	GEOUZRZOLPSTCW-UHFFFAOYSA-N				lincs	LSM-22654;	;formula	C17H16N4OS
chebi:121335				5-(1-acetyl-2-oxo-3-indolylidene)-3-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-2-sulfanylidene-4-thiazolidinone		490.557	OVIBMPSBOYHXAT-UHFFFAOYSA-N	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N3C(=O)C(=C4C5=CC=CC=C5N(C4=O)C(=O)C)SC3=S	InChI=1S/C24H18N4O4S2/c1-13-19(22(31)28(25(13)3)15-9-5-4-6-10-15)27-23(32)20(34-24(27)33)18-16-11-7-8-12-17(16)26(14(2)29)21(18)30/h4-12H,1-3H3	C24H18N4O4S2				lincs	LSM-32778;	;formula	C24H18N4O4S2
chebi:68269				3-(4-(2-(4-(2-hydroxy-3-methoxypropoxy)phenyl)propan-2-yl)phenoxy)propane-1,2-diol		GCLSCNOGXASPBH-UHFFFAOYSA-N	InChI=1S/C22H30O6/c1-22(2,16-4-8-20(9-5-16)27-14-18(24)12-23)17-6-10-21(11-7-17)28-15-19(25)13-26-3/h4-11,18-19,23-25H,12-15H2,1-3H3	COCC(O)COc1ccc(cc1)C(C)(C)c1ccc(OCC(O)CO)cc1	390.47000	C22H30O6				pmid	21214253;	;formula	C22H30O6
chebi:92806				5,7-dihydroxy-2,6-dimethyl-1-benzopyran-4-one		206.195	HMAUJNAGOIPKDG-UHFFFAOYSA-N	C11H10O4	InChI=1S/C11H10O4/c1-5-3-8(13)10-9(15-5)4-7(12)6(2)11(10)14/h3-4,12,14H,1-2H3	CC1=CC(=O)C2=C(C(=C(C=C2O1)O)C)O				lincs	LSM-3016;	;formula	C11H10O4
chebi:66139				kansuiphorin B		[(1aR,2R,2aR,3aS,5R,5aS,8S,8aS,9S,9aS)-8-[(2,3-dimethylbutanoyl)oxy]-3a-(dodecanoyloxy)-8a,9-dihydroxy-3,3,5,7-tetramethyl-10-oxo-2,2a,3,3a,4,5,8a,9-octahydro-1aH-2,5a-methanocyclopenta[4,5]cyclopropa[8,9]cyclodeca[1,2-b]oxiren-9a(8H)-yl]methyl hexadecanoate	C54H90O10	InChI=1S/C54H90O10/c1-10-12-14-16-18-20-21-22-23-25-26-28-30-32-41(55)61-36-52-47(64-52)43-44-50(8,9)53(44,63-42(56)33-31-29-27-24-19-17-15-13-11-2)35-39(6)51(45(43)57)34-38(5)46(54(51,60)49(52)59)62-48(58)40(7)37(3)4/h34,37,39-40,43-44,46-47,49,59-60H,10-33,35-36H2,1-9H3/t39-,40?,43+,44-,46+,47-,49-,51+,52-,53+,54-/m1/s1	6,7-epoxy-13-hydroxyingenol-3-(2,3-dimethylbutanoate)-13-dodecanoate-20-hexadecanoate	[H][C@]12O[C@@]1(COC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@]1(O)[C@@H](OC(=O)C(C)C(C)C)C(C)=C[C@@]11[C@H](C)C[C@]3(OC(=O)CCCCCCCCCCC)[C@]([H])([C@@]2([H])C1=O)C3(C)C	DQVMDPSQAAGKSN-LZYXWQDISA-N	Hexadecanoic acid,(8-(2,3-dimethyl-1-oxobutoxy)- 1a,2,2a,3a,4,5,8a,9-octahydro-8a,9-dihydroxy-3,3,5,7- tetramethyl-10-oxo-3a-((1-oxododecyl)oxy)-3H-2,5a- methanocyclopenta(4,5)cyclopropa(8,9)cyclodec(1,2-b)oxiren- 9a(8H)-yl)methyl ester	899.28640		chebi:35748	chebi:87659	chebi:36130		cas	135928-39-1;	;reaxys	8306034;	;formula	C54H90O10;	;pmid	1955882
chebi:101702				2-[(3R,6aR,8S,10aR)-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-methylacetamide		417.327	C19H26Cl2N2O4	CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2CC3=CC(=C(C=C3)Cl)Cl)O	InChI=1S/C19H26Cl2N2O4/c1-22-19(25)7-14-3-5-17-18(27-14)11-26-10-13(24)9-23(17)8-12-2-4-15(20)16(21)6-12/h2,4,6,13-14,17-18,24H,3,5,7-11H2,1H3,(H,22,25)/t13-,14+,17-,18+/m1/s1	ZCDZHCWZNJFIKB-NONVJHHQSA-N		chebi:23697		lincs	LSM-13065;	;formula	C19H26Cl2N2O4
chebi:110822				N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C24H33N3O5S	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C	475.603	InChI=1S/C24H33N3O5S/c1-17-14-26(3)18(2)16-32-22-13-19(25-33(29,30)20-9-7-6-8-10-20)11-12-21(22)24(28)27(4)15-23(17)31-5/h6-13,17-18,23,25H,14-16H2,1-5H3/t17-,18+,23-/m0/s1	KVPJAUDUDGITLT-IXFSTUDKSA-N		chebi:24995		lincs	LSM-22266;	;formula	C24H33N3O5S
chebi:92046				1,1,1-trifluoro-N-[4-[2-[4-[2-[3-(trifluoromethylsulfonylamino)phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl]methanesulfonamide		608.619	C26H26F6N2O4S2	InChI=1S/C26H26F6N2O4S2/c1-23(2,19-12-14-21(15-13-19)33-39(35,36)25(27,28)29)17-8-10-18(11-9-17)24(3,4)20-6-5-7-22(16-20)34-40(37,38)26(30,31)32/h5-16,33-34H,1-4H3	CC(C)(C1=CC=C(C=C1)C(C)(C)C2=CC(=CC=C2)NS(=O)(=O)C(F)(F)F)C3=CC=C(C=C3)NS(=O)(=O)C(F)(F)F	PIZLBWAGTLRMSK-UHFFFAOYSA-N				lincs	LSM-2029;	;formula	C26H26F6N2O4S2
chebi:62523				(-)-trans-permethrin		RLLPVAHGXHCWKJ-PKOBYXMFSA-N	1S-trans-Permethrin	InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m0/s1	3-phenoxybenzyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate	(-)-trans-permethrin	C21H20Cl2O3	CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1cccc(Oc2ccccc2)c1	391.28800		chebi:62521		cas	54774-47-9;	;pmid	15123619	19581484;	;formula	C21H20Cl2O3;	;metacyc	CPD-13112
chebi:97024				N-[[(2S,3R)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)F)[C@H](C)CO	FWJMPRMSYCMNDB-LGVUCKNBSA-N	InChI=1S/C29H36FN3O5S/c1-20-17-33(21(2)19-34)29(35)26-14-23(13-12-22-8-5-4-6-9-22)16-31-28(26)38-27(20)18-32(3)39(36,37)25-11-7-10-24(30)15-25/h7,10-11,14-16,20-22,27,34H,4-6,8-9,17-19H2,1-3H3/t20-,21-,27-/m1/s1	557.679	C29H36FN3O5S		chebi:35358		lincs	LSM-8403;	;formula	C29H36FN3O5S
chebi:128003				1-[[(3S,9S,10R)-16-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-cyclohexyl-1-methylurea		InChI=1S/C37H53N5O8/c1-24-20-42(25(2)22-43)35(44)30-18-28(38-36(45)39-29-14-16-32-33(19-29)49-23-48-32)13-15-31(30)50-26(3)10-8-9-17-47-34(24)21-41(4)37(46)40-27-11-6-5-7-12-27/h13-16,18-19,24-27,34,43H,5-12,17,20-23H2,1-4H3,(H,40,46)(H2,38,39,45)/t24-,25-,26+,34-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C(=O)NC5CCCCC5	C37H53N5O8	XITHNPJDKKPLRP-YUKNNVIKSA-N	695.847		chebi:24995		lincs	LSM-39559;	;formula	C37H53N5O8
chebi:119229				LSM-30678		InChI=1S/C32H44N4O4/c1-20(2)23(5)33-32(39)34(6)17-28-21(3)16-36(22(4)18-37)31(38)30-29(25-13-9-8-12-24(25)19-40-28)26-14-10-11-15-27(26)35(30)7/h8-15,20-23,28,37H,16-19H2,1-7H3,(H,33,39)/t21-,22-,23+,28+/m1/s1	BIOSPGAGQAHCPR-DHMIZTNRSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@@H](C)C(C)C)C4=CC=CC=C4N2C)[C@H](C)CO	C32H44N4O4	548.717		chebi:46867		lincs	LSM-30678;	;formula	C32H44N4O4
chebi:125929				4-[[[(2R,3R)-8-[[cyclopropyl(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C28H35N3O6	KUULAZFVSMPUFO-GAKIBJFNSA-N	InChI=1S/C28H35N3O6/c1-17-13-31(18(2)16-32)27(34)23-12-22(29-26(33)20-8-9-20)10-11-24(23)37-25(17)15-30(3)14-19-4-6-21(7-5-19)28(35)36/h4-7,10-12,17-18,20,25,32H,8-9,13-16H2,1-3H3,(H,29,33)(H,35,36)/t17-,18-,25+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	509.595		chebi:22723		lincs	LSM-37496;	;formula	C28H35N3O6
chebi:28829		chebi:22521	chebi:2658		aminophenol		C6H7NO	aminophenol	aminobenzenol	hydroxyaniline				cas	27598-85-2;	;formula	C6H7NO
chebi:90867				14-oxo-DoHE(1-)		14-oxo-(4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoate	(4Z,7Z,10Z,12E,16Z,19Z)-14-oxodocosa-4,7,10,12,16,19-hexaenoate	InChI=1S/C22H30O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+	341.465	C22H29O3	CTOFGDVNVOUNPL-BGKMTWLOSA-M	C(C([O-])=O)C/C=C\\C/C=C\\C/C=C\\C=C\\C(C/C=C\\C/C=C\\CC)=O		chebi:76567	chebi:59836	chebi:57560	chebi:133526		pmid	25586183;	;formula	C22H29O3
chebi:30165				boron(1+)		boron(I) cation	Boron cation	B(+)	B	[B+]	10.81100	Boron, ion (B1+)	InChI=1S/B/q+1	HYFJXBYGHMZZPQ-UHFFFAOYSA-N	boron(1+)	boron(1+) ion		chebi:33610		cas	14594-80-0;	;gmelin	39354;	;formula	B
chebi:72463				alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcNAcp		InChI=1S/C25H42N2O20/c1-7(32)26-14-19(16(37)10(4-29)43-22(14)40)45-23-18(39)21(17(38)11(5-30)44-23)47-25(24(41)42)2-8(33)13(27-12(35)6-31)20(46-25)15(36)9(34)3-28/h8-11,13-23,28-31,33-34,36-40H,2-6H2,1H3,(H,26,32)(H,27,35)(H,41,42)/t8-,9+,10+,11+,13+,14+,15+,16+,17-,18+,19+,20+,21-,22+,23-,25-/m0/s1	alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc	690.60240	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	C25H42N2O20	alpha-N-glycoloylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine	VVWUJNOQUDAWCD-QKWRNKESSA-N	3,5-dideoxy-5-(glycoloylamino)-D-glycero-beta-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	Neu5Gcalpha2-3Galbeta1-3GlcNAcbeta				pmid	19443021;	;formula	C25H42N2O20
chebi:129074				1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		ZELRDESQNQXQCO-BVFVYWQFSA-N	InChI=1S/C28H40N4O5/c1-18(2)29-28(35)30-22-9-12-25-24(13-22)27(34)32(20(4)17-33)14-19(3)26(37-25)16-31(5)15-21-7-10-23(36-6)11-8-21/h7-13,18-20,26,33H,14-17H2,1-6H3,(H2,29,30,35)/t19-,20+,26-/m1/s1	C28H40N4O5	512.642	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC)[C@@H](C)CO				lincs	LSM-40626;	;formula	C28H40N4O5
chebi:98437				N-[(2R,4aS,12aS)-2-[2-(cyclobutylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,3,3-trifluoropropanamide		IKDLIQCVPGJRSQ-HHXXYDBFSA-N	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC(F)(F)F)CC(=O)NC4CCC4	InChI=1S/C23H28F3N3O5/c1-29-17-7-6-15(10-20(30)27-13-3-2-4-13)34-19(17)12-33-18-8-5-14(9-16(18)22(29)32)28-21(31)11-23(24,25)26/h5,8-9,13,15,17,19H,2-4,6-7,10-12H2,1H3,(H,27,30)(H,28,31)/t15-,17+,19-/m1/s1	483.482	C23H28F3N3O5				lincs	LSM-9816;	;formula	C23H28F3N3O5
chebi:2620				amaralin		XPNBRTWIMIGGMT-MIPSWGQUSA-N	CC1CC2OC(=O)C(=C)C2CC2(C)C(O)C3OC3C12	(1aR,1bS,2R,3aS,6aR,7aS,8R,8aS)-8-hydroxy-2,7a-dimethyl-6-methylidenedecahydrooxireno[1,2]azuleno[6,5-b]furan-5(1aH)-one	264.31690	Amaralin	C15H20O4	InChI=1S/C15H20O4/c1-6-4-9-8(7(2)14(17)18-9)5-15(3)10(6)11-12(19-11)13(15)16/h6,8-13,16H,2,4-5H2,1,3H3/t6-,8-,9+,10-,11-,12-,13+,15+/m1/s1		chebi:37667		cas	6831-10-3;	;kegg	C09291;	;knapsack	C00003209;	;reaxys	1349112;	;formula	C15H20O4
chebi:131060				[(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone		QCNBEPOSGGBTKG-APBQMGQJSA-N	551.745	InChI=1S/C30H41N5O3S/c1-30(2,3)39(38)35-21-24-20-25(29(37)34-16-14-33(6)15-17-34)31-28(27(24)26(35)12-18-36)23-11-7-9-22(19-23)10-8-13-32(4)5/h7,9,11,19-20,26,36H,12-18,21H2,1-6H3/t26-,39?/m0/s1	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C#CCN(C)C)C(=O)N4CCN(CC4)C	C30H41N5O3S				lincs	LSM-42608;	;formula	C30H41N5O3S
chebi:65534				22alpha-methoxy-3-beta-O-\{beta-D-Xylp(1->3)-[beta-D-Glcp-(1->2)]-beta-D-Glcp-(1->4)-beta-D-Glcp\}-furost-3beta,26-diol 26-O-beta-D-Glcp		C57H96O28	1229.35530	QOKZNLCOQRNCTQ-XFBOQIBUSA-N	26-O-beta-D-glucopyranosyl 22alpha-methoxyfurost-3beta,26-diol 3-O-beta-D-xylopyranosyl(1->3)-{beta-D-glucopyranosyl(1->2)}-beta-D-glucopyranosyl(1->4)-beta-D-glucopyranoside	InChI=1S/C57H96O28/c1-22(20-75-50-44(71)40(67)37(64)31(16-58)78-50)8-13-57(74-5)23(2)35-30(85-57)15-28-26-7-6-24-14-25(9-11-55(24,3)27(26)10-12-56(28,35)4)77-52-46(73)42(69)47(34(19-61)81-52)82-54-49(84-53-45(72)41(68)38(65)32(17-59)79-53)48(39(66)33(18-60)80-54)83-51-43(70)36(63)29(62)21-76-51/h22-54,58-73H,6-21H2,1-5H3/t22?,23-,24?,25-,26+,27-,28-,29+,30-,31+,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42+,43+,44+,45+,46+,47+,48-,49+,50+,51-,52+,53-,54-,55-,56-,57+/m0/s1	[H][C@]12C[C@@]3([H])[C@]4([H])CCC5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@](CCC(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(OC)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	(3beta,22R)-26-(beta-D-glucopyranosyloxy)-22-methoxyfurostan-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranoside				pmid	18175984;	;formula	C57H96O28
chebi:28864		chebi:45933	chebi:19849	chebi:9610		tobramycin		Nebramycin factir 6	Nebramycin 6	Tobrex (TN)	3'-Deoxykanamycin B	InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1	C18H37N5O9	Tobramycin	(1S,2S,3R,4S,6R)-4,6-diamino-3-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside	O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribohexopyranosyl-(1-4))-2-deoxy-D-streptamine	467.51450	NLVFBUXFDBBNBW-PBSUHMDJSA-N	Tobracin (TN)	NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O				wikipedia	Tobramycin;	;lincs	LSM-6534;	;kegg	D00063	C00397;	;pdbechem	TOY;	;formula	C18H37N5O9;	;cas	32986-56-4;	;drugbank	DB00684;	;pmid	21756818	19072156	11000679	21438171	16205136	20884302	20000576	16239129	15813341	11072877	18331849	19220547	21357290	21592592	21429824	21530479	21796931	11459219	21275493	17150225	21414310	21726492	21815282	20938669	21396748	19465435	14961139	19340717	21343445	16478137	16650821	11478352;	;reaxys	1357507
chebi:82276				4-Chloro-ortho-toluidine		CXNVOWPRHWWCQR-UHFFFAOYSA-N	InChI=1S/C7H8ClN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3	141.59800	C7H8ClN	4-Chloro-o-toluidine	Cc1cc(Cl)ccc1N	2-Amino-5-chlorotoluene				cas	95-69-2;	;kegg	C19169;	;formula	C7H8ClN
chebi:108925				N-[(2S,3S)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide		KWOBPQGHYDHVIO-BALWLHIASA-N	C31H41FN4O5	568.681	InChI=1S/C31H41FN4O5/c1-20-17-36(21(2)19-37)29(38)16-23-15-26(33-30(39)22-7-5-4-6-8-22)13-14-27(23)41-28(20)18-35(3)31(40)34-25-11-9-24(32)10-12-25/h9-15,20-22,28,37H,4-8,16-19H2,1-3H3,(H,33,39)(H,34,40)/t20-,21+,28+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO				lincs	LSM-20323;	;formula	C31H41FN4O5
chebi:53469				alpha-L-Fucp-(1->3)-[alpha-D-Manp-(1->6)-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc		1026.93730	M0XF(3)	Fuc-alpha-(1->3)-[Man-alpha-(1->6)-[Xyl-beta-(1->2)]-Man-beta-(1->4)-GlcNAc-beta-(1->4)]-GlcNAc	UNMLVGNWZDHBRA-UFAVQCRNSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-fucopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose	alpha-L-fucosyl-(1->3)-[alpha-D-mannosyl-(1->6)-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-N-acetyl-D-glucosamine	C39H66N2O29	InChI=1S/C39H66N2O29/c1-9-19(48)24(53)29(58)38(62-9)69-32-18(41-11(3)46)34(59)63-15(6-44)31(32)68-35-17(40-10(2)45)23(52)30(14(5-43)65-35)67-39-33(70-37-27(56)20(49)12(47)7-60-37)26(55)22(51)16(66-39)8-61-36-28(57)25(54)21(50)13(4-42)64-36/h9,12-39,42-44,47-59H,4-8H2,1-3H3,(H,40,45)(H,41,46)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27+,28-,29-,30+,31+,32+,33-,34?,35-,36-,37-,38-,39-/m0/s1	alpha-L-Fuc-(1->3)-[alpha-D-Man-(1->6)-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-D-GlcNAc	carbohydrate moiety of bromelain	MUXF				beilstein	11224917;	;pmid	21243932	21986086	12704374	12958180	22205234	12631291	9621106	18939728	17375661	25240757	10529586;	;formula	C39H66N2O29;	;reaxys	11224917
chebi:70668				(-)-(7'S,8'S)-threo-carolignan Y		InChI=1S/C40H42O12/c1-46-34-22-28(9-16-31(34)42)12-20-38(44)50-21-5-6-27-10-18-33(36(23-27)48-3)52-37(40(49-4)29-13-17-32(43)35(24-29)47-2)25-51-39(45)19-11-26-7-14-30(41)15-8-26/h7-20,22-24,37,40-43H,5-6,21,25H2,1-4H3/b19-11+,20-12+/t37-,40-/m0/s1	CO[C@H]([C@H](COC(=O)\\C=C\\c1ccc(O)cc1)Oc1ccc(CCCOC(=O)\\C=C\\c2ccc(O)c(OC)c2)cc1OC)c1ccc(O)c(OC)c1	XJRGSDSGSICBNP-LJAWTHKASA-N	C40H42O12	714.75430	(-)-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl]-2-methoxyphenoxy]-3-methoxypropyl](E)-3-(4-hydroxyphenyl)prop-2-enoate				formula	C40H42O12
chebi:65452				aspergillide C		[H][C@@]12CC(=O)O[C@@H](C)CCC\\C=C\\[C@]([H])(O1)C=C[C@@H]2O	(1S,5S,9E,11S,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-9,12-dien-3-one	LXBFWPWKVZPNRA-NPZYAQMBSA-N	C14H20O4	252.30620	(+)-asperigillide C	InChI=1S/C14H20O4/c1-10-5-3-2-4-6-11-7-8-12(15)13(18-11)9-14(16)17-10/h4,6-8,10-13,15H,2-3,5,9H2,1H3/b6-4+/t10-,11-,12-,13-/m0/s1		chebi:37407	chebi:25106	chebi:35681		pmid	19661704	19128025	21629897	18078344	19817392;	;formula	C14H20O4;	;reaxys	15805982
chebi:93252				N-(4-methoxyphenyl)-4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine		InChI=1S/C18H24N6O2/c1-25-15-6-4-14(5-7-15)19-16-20-17(23-8-2-3-9-23)22-18(21-16)24-10-12-26-13-11-24/h4-7H,2-3,8-13H2,1H3,(H,19,20,21,22)	C18H24N6O2	356.423	FGOMPZIBFLBLGA-UHFFFAOYSA-N	COC1=CC=C(C=C1)NC2=NC(=NC(=N2)N3CCOCC3)N4CCCC4		chebi:51683		lincs	LSM-3595;	;formula	C18H24N6O2
chebi:65469				bauhinoxepin B		C21H22O4	COc1c(C)c(O)cc2C=Cc3c(O)c(CC=C(C)C)ccc3Oc12	6-methoxy-7-methyl-2-(3-methylbut-2-enyl)dibenzo[b,f]oxepine-1,8-diol	LSRDCIRGVJBGRF-UHFFFAOYSA-N	InChI=1S/C21H22O4/c1-12(2)5-6-14-8-10-18-16(19(14)23)9-7-15-11-17(22)13(3)20(24-4)21(15)25-18/h5,7-11,22-23H,6H2,1-4H3	338.39700		chebi:35618		reaxys	9798611;	;formula	C21H22O4
chebi:119464				LSM-30913		InChI=1S/C30H33N3O5S/c1-21-17-33(22(2)19-34)30(35)28-11-7-6-10-27(28)26-9-5-4-8-24(26)20-38-29(21)18-32(3)39(36,37)25-14-12-23(16-31)13-15-25/h4-15,21-22,29,34H,17-20H2,1-3H3/t21-,22-,29+/m0/s1	CPEICJXEUQBQMC-IHMCZWCLSA-N	C30H33N3O5S	547.667	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C#N)[C@@H](C)CO		chebi:35358		lincs	LSM-30913;	;formula	C30H33N3O5S
chebi:94186				tubastatin A		335.400	GOVYBPLHWIEHEJ-UHFFFAOYSA-N	C20H21N3O2	N-hydroxy-4-[(2-methyl-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)methyl]benzamide	tubastatin-a	InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)	N-hydroxy-4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzamide	CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=C(C=C4)C(=O)NO		chebi:24650		cas	1252003-15-8;	;lincs	LSM-4806;	;pmid	24844691	26647018	20614936	23541634	25108326	25921924	26790818	24909686;	;formula	C20H21N3O2;	;reaxys	20796421
chebi:96197				(2S)-2-[(4R,5R)-8-(1-cyclopentenyl)-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		UEIRNIQKIBOUIF-RNHFSVANSA-N	C26H35N3O4S	InChI=1S/C26H35N3O4S/c1-19-15-29(20(2)18-30)34(31,32)26-12-11-22(21-8-4-5-9-21)14-24(26)33-25(19)17-28(3)16-23-10-6-7-13-27-23/h6-8,10-14,19-20,25,30H,4-5,9,15-18H2,1-3H3/t19-,20+,25+/m1/s1	485.641	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO				lincs	LSM-7576;	;formula	C26H35N3O4S
chebi:68363				1,2-diacetyltrichagmalin C		C40H50O14	InChI=1S/C40H50O14/c1-11-20(4)33(46)52-35-37(8)18-39(53-21(5)41)38(9,25(37)16-26(43)48-10)24-12-14-36(7)28(29(44)34(47)50-30(36)23-13-15-49-17-23)27(24)31(51-32(45)19(2)3)40(35,39)54-22(6)42/h11,13,15,17,19,24-25,29-31,35,44H,12,14,16,18H2,1-10H3/b20-11+/t24-,25-,29+,30-,31-,35-,36+,37-,38+,39+,40+/m0/s1	COC(=O)C[C@H]1[C@]2(C)C[C@@]3(OC(C)=O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](O)C4=C1[C@H](OC(=O)C(C)C)[C@@]3(OC(C)=O)[C@H]2OC(=O)C(\\C)=C\\C)c1ccoc1	KMCYMYLMRRFJCC-FWMZLBIESA-N	(1R,4R,5S,6S,6aR,8S,9S,9aS,9bS,11aR,12S)-6,6a-bis(acetyloxy)-1-(furan-3-yl)-4-hydroxy-9-(2-methoxy-2-oxoethyl)-8,9a,11a-trimethyl-5-[(2-methylpropanoyl)oxy]-3-oxo-1,3,4,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-6,8-methanoindeno[5,4-f]isochromen-12-yl (2E)-2-methylbut-2-enoate	754.81660		chebi:25248	chebi:18946	chebi:47622		reaxys	21299045;	;formula	C40H50O14;	;pmid	21268637
chebi:67419				cryptocaryol D		C32H58O9	586.79750	QTODHKJVJUSIHI-YEWNYCFTSA-N	(2S*,4S*,6R*,8R*,10R*)-2,4,6,8-tetrahydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]pentacosan-10-yl acetate	InChI=1S/C32H58O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29(40-24(2)33)22-27(36)20-25(34)19-26(35)21-28(37)23-31-30(38)17-18-32(39)41-31/h17-18,25-31,34-38H,3-16,19-23H2,1-2H3/t25-,26+,27-,28+,29-,30+,31+/m1/s1	CCCCCCCCCCCCCCC[C@H](C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O)OC(C)=O		chebi:47622	chebi:75885		reaxys	21548650;	;formula	C32H58O9;	;pmid	21539301
chebi:87552				4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(methoxyamino)methylidene]-2-methylbenzamide		474.26100	CON=CNC(=O)c1ccc(cc1C)C1=NOC(C1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F	4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(methoxyamino)methylidene]-2-methylbenzamide	BPFUIWLQXNPZHI-UHFFFAOYSA-N	InChI=1S/C20H16Cl2F3N3O3/c1-11-5-12(3-4-16(11)18(29)26-10-27-30-2)17-9-19(31-28-17,20(23,24)25)13-6-14(21)8-15(22)7-13/h3-8,10H,9H2,1-2H3,(H,26,27,29)	C20H16Cl2F3N3O3		chebi:23697	chebi:25698	chebi:22702	chebi:51917		formula	C20H16Cl2F3N3O3
chebi:117699				N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		531.728	InChI=1S/C30H49N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23-,28+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C	VTJNXDUZLOWMHH-WYNJNVBPSA-N	C30H49N3O5		chebi:24995		lincs	LSM-29148;	;formula	C30H49N3O5
chebi:114473				N-(3-cyanophenyl)-2-(4-ethyl-2,5-dioxo-4-phenyl-1-imidazolidinyl)acetamide		C20H18N4O3	PTCRTFWZHXBYBR-UHFFFAOYSA-N	InChI=1S/C20H18N4O3/c1-2-20(15-8-4-3-5-9-15)18(26)24(19(27)23-20)13-17(25)22-16-10-6-7-14(11-16)12-21/h3-11H,2,13H2,1H3,(H,22,25)(H,23,27)	362.383	CCC1(C(=O)N(C(=O)N1)CC(=O)NC2=CC=CC(=C2)C#N)C3=CC=CC=C3				lincs	LSM-25934;	;formula	C20H18N4O3
chebi:62031				polar amino acid zwitterion		C2H4NO2R	a polar amino acid	74.05870	[NH3+]C([*])C([O-])=O		chebi:26167		metacyc	Polar-amino-acids;	;formula	C2H4NO2R
chebi:57912				L-tryptophan zwitterion		C11H12N2O2	(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O	(2S)-2-ammonio-3-(1H-indol-3-yl)propanoate	tryptophan	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1	QIVBCDIJIAJPQS-VIFPVBQESA-N	204.22520	L-tryptophan		chebi:64554		gmelin	1896155;	;formula	C11H12N2O2;	;metacyc	TRP
chebi:112024				N-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide		InChI=1S/C29H39N3O5/c1-19-15-32(16-21-10-11-21)20(2)18-37-26-13-12-22(14-24(26)29(34)31(3)17-27(19)36-5)30-28(33)23-8-6-7-9-25(23)35-4/h6-9,12-14,19-21,27H,10-11,15-18H2,1-5H3,(H,30,33)/t19-,20-,27+/m1/s1	C29H39N3O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	509.638	QPDXZJGVGOHLSD-DVHCVUMVSA-N		chebi:24995		lincs	LSM-23437;	;formula	C29H39N3O5
chebi:100787				2-[(2R,5R,6S)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[3-(4-morpholinyl)propyl]acetamide		C23H34N4O7	InChI=1S/C23H34N4O7/c28-14-21-18(26-23(30)25-16-2-5-19-20(12-16)33-15-32-19)4-3-17(34-21)13-22(29)24-6-1-7-27-8-10-31-11-9-27/h2,5,12,17-18,21,28H,1,3-4,6-11,13-15H2,(H,24,29)(H2,25,26,30)/t17-,18-,21-/m1/s1	C1C[C@H]([C@H](O[C@H]1CC(=O)NCCCN2CCOCC2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	478.540	WGFFUWNETOGMCB-DBXWQHBBSA-N				lincs	LSM-12161;	;formula	C23H34N4O7
chebi:97523				N-[(2R,4aS,12aS)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-fluorobenzamide		CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)F)CC(=O)N(C)C	C25H28FN3O5	InChI=1S/C25H28FN3O5/c1-28(2)23(30)13-18-9-10-20-22(34-18)14-33-21-11-8-17(12-19(21)25(32)29(20)3)27-24(31)15-4-6-16(26)7-5-15/h4-8,11-12,18,20,22H,9-10,13-14H2,1-3H3,(H,27,31)/t18-,20+,22-/m1/s1	469.506	VIDGDBZXEWMIQL-KAGYGMCKSA-N				lincs	LSM-8902;	;formula	C25H28FN3O5
chebi:91309				lysophosphatidylcholine(18:2/0:0)		[C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])O	LysoPC(18:2/0:0)	519.65150	LPC(18:2/0:0)	C26H50NO7P		chebi:58168	chebi:64549		formula	C26H50NO7P
chebi:74193				N-(2-hydroxyoctadecanoyl)-4-hydroxy-15-methylhexadecasphinganine		C35H71NO5	CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	YSBOCCVHVWEKNX-GQPCKJKKSA-N	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]octadecanamide	N-(2-hydroxyoctadecanoyl)-4-hydroxy-15-methylhexadecahydrosphingosine	InChI=1S/C35H71NO5/c1-4-5-6-7-8-9-10-11-12-13-14-19-22-25-28-33(39)35(41)36-31(29-37)34(40)32(38)27-24-21-18-16-15-17-20-23-26-30(2)3/h30-34,37-40H,4-29H2,1-3H3,(H,36,41)/t31-,32+,33?,34-/m0/s1	585.94190		chebi:71234		formula	C35H71NO5
chebi:29729				dTDP-D-olivose		dTDP-D-olivose	C[C@H]1O[C@@H](C[C@@H](O)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	dTDP-alpha-D-olivose	dTDP-2,6-dideoxy-D-glucose	InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,10-,11-,12-,13-,14-/m1/s1	GLUZBIYLBPDBPE-XPGNYHPSSA-N	C16H26N2O14P2	532.331				kegg	C11923;	;formula	C16H26N2O14P2
chebi:95049				4-[2-(2-chloro-4-fluoroanilino)-5-methyl-4-pyrimidinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide		InChI=1S/C24H20Cl2FN5O2/c1-13-10-29-24(31-19-6-5-17(27)9-18(19)26)32-22(13)15-8-20(28-11-15)23(34)30-21(12-33)14-3-2-4-16(25)7-14/h2-11,21,28,33H,12H2,1H3,(H,30,34)(H,29,31,32)/t21-/m1/s1	CC1=CN=C(N=C1C2=CNC(=C2)C(=O)N[C@H](CO)C3=CC(=CC=C3)Cl)NC4=C(C=C(C=C4)F)Cl	C24H20Cl2FN5O2	500.353	WUTVMXLIGHTZJC-OAQYLSRUSA-N				lincs	LSM-6291;	;formula	C24H20Cl2FN5O2
chebi:104031				2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]thio]-N-(2,3-dimethylphenyl)acetamide		CC1=C(C(=CC=C1)NC(=O)CSC2=NN=C(O2)[C@H](CC3=CNC4=CC=CC=C43)N)C	C22H23N5O2S	KFACAZZBECASJS-KRWDZBQOSA-N	421.517	InChI=1S/C22H23N5O2S/c1-13-6-5-9-18(14(13)2)25-20(28)12-30-22-27-26-21(29-22)17(23)10-15-11-24-19-8-4-3-7-16(15)19/h3-9,11,17,24H,10,12,23H2,1-2H3,(H,25,28)/t17-/m0/s1				lincs	LSM-15389;	;formula	C22H23N5O2S
chebi:63804				4-hydroxyphenytoin		5-(4'-Hydroxyphenyl)-5-phenylhydantoin	Hydroxydiphenylhydantoin	5-(p-Hydroxyphenyl)-5-phenylhydantoin	(Hydroxyphenyl)phenylhydantoin	p-Hydroxydiphenylhydantoin	Hydroxyphenytoin	(p-Hydroxyphenyl)phenylhydantoin	p-Hydroxyphenytoin	4-Hydroxydiphenylhydantoin	268.26740	C15H12N2O3	para-Hydroxyphenytoin	XEEDURHPFVXALT-UHFFFAOYSA-N	Oc1ccc(cc1)C1(NC(=O)NC1=O)c1ccccc1	InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20)	5-(4-hydroxyphenyl)-5-phenylimidazolidine-2,4-dione				cas	2784-27-2;	;pmid	6740735	1298726	4008572	7333696	6874875	4049465	6716263	6619238	20664118	9444669;	;formula	C15H12N2O3;	;reaxys	89178
chebi:97004				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid (4-methylphenyl) ester		473.566	VOGIWUFDXLFNKS-KNKQGSTJSA-N	C24H35N5O5	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)N=N2)[C@H](C)CO	InChI=1S/C24H35N5O5/c1-17-7-9-21(10-8-17)34-24(32)27(4)14-22-18(2)12-29(19(3)15-30)23(31)6-5-11-28-13-20(16-33-22)25-26-28/h7-10,13,18-19,22,30H,5-6,11-12,14-16H2,1-4H3/t18-,19-,22+/m1/s1		chebi:24995		lincs	LSM-8383;	;formula	C24H35N5O5
chebi:92649				2-[[4-(5-chloro-2-cyclopentyloxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol		418.921	C20H27ClN6O2	InChI=1S/C20H27ClN6O2/c21-14-7-8-17(29-15-5-1-2-6-15)16(13-14)23-19-24-18(22-9-12-28)25-20(26-19)27-10-3-4-11-27/h7-8,13,15,28H,1-6,9-12H2,(H2,22,23,24,25,26)	MPONWEUCRQKQQM-UHFFFAOYSA-N	C1CCC(C1)OC2=C(C=C(C=C2)Cl)NC3=NC(=NC(=N3)N4CCCC4)NCCO		chebi:35618		lincs	LSM-2813;	;formula	C20H27ClN6O2
chebi:63671				TRIBOA beta-D-glucoside		(R)-TRIBOA beta-D-glucoside	C14H17NO10	InChI=1S/C14H17NO10/c16-4-8-9(18)10(19)11(20)13(24-8)25-14-12(21)15(22)6-2-1-5(17)3-7(6)23-14/h1-3,8-11,13-14,16-20,22H,4H2/t8-,9-,10+,11-,13+,14-/m1/s1	TRIBOA beta-D-glucoside	359.28550	OC[C@H]1O[C@@H](O[C@H]2Oc3cc(O)ccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O	YCPMEKOJGFYFJJ-TWTZXXGESA-N	(2R)-4,7-dihydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside		chebi:23445	chebi:22798		pmid	18192444;	;formula	C14H17NO10
chebi:85236				15-deoxy-Delta(12,14)-prostaglandin J2(1-)		315.42710	VHRUMKCAEVRUBK-GODQJPCRSA-M	(5Z,12E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oate	InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/p-1/b9-7-,10-6+,18-13+/t17-/m0/s1	C20H27O3	CCCCC\\C=C\\C=C1/[C@@H](C\\C=C/CCCC([O-])=O)C=CC1=O		chebi:59326		pmid	10200320	11786541;	;formula	C20H27O3
chebi:50825				gold nanoparticle		Au	AuNP				formula	Au
chebi:101733				N-[(3-fluorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]-2-oxanyl]acetamide		ZNMNRMGCWQWZTD-CMKODMSKSA-N	466.525	C22H27FN2O6S	InChI=1S/C22H27FN2O6S/c1-30-19-7-2-3-8-21(19)32(28,29)25-18-10-9-17(31-20(18)14-26)12-22(27)24-13-15-5-4-6-16(23)11-15/h2-8,11,17-18,20,25-26H,9-10,12-14H2,1H3,(H,24,27)/t17-,18-,20+/m0/s1	COC1=CC=CC=C1S(=O)(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=CC=C3)F				lincs	LSM-13095;	;formula	C22H27FN2O6S
chebi:117854				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C29H41N3O5	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC	InChI=1S/C29H41N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,33H,8-10,15,17-19H2,1-4H3,(H,31,34)/t20-,21+,22+,27-/m0/s1	511.654	AOLQWFIMADKXQA-HQKZVIGLSA-N		chebi:24995		lincs	LSM-29303;	;formula	C29H41N3O5
chebi:121188				3-(4-methyl-1,3-dioxan-2-yl)-1-benzopyran-4-one		C14H14O4	InChI=1S/C14H14O4/c1-9-6-7-16-14(18-9)11-8-17-12-5-3-2-4-10(12)13(11)15/h2-5,8-9,14H,6-7H2,1H3	CC1CCOC(O1)C2=COC3=CC=CC=C3C2=O	ADXCKCOKWMDXRE-UHFFFAOYSA-N	246.259				lincs	LSM-32631;	;formula	C14H14O4
chebi:98905				N-[(2S,4aR,12aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		JZWHDUCFLDKMHA-AIUHUKMKSA-N	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NCC5=CC6=C(C=C5)OCO6	InChI=1S/C30H35N3O8/c1-33-23-5-4-21(14-28(34)31-15-18-2-6-25-26(12-18)40-17-39-25)41-27(23)16-38-24-7-3-20(13-22(24)30(33)36)32-29(35)19-8-10-37-11-9-19/h2-3,6-7,12-13,19,21,23,27H,4-5,8-11,14-17H2,1H3,(H,31,34)(H,32,35)/t21-,23+,27-/m0/s1	C30H35N3O8	565.615				lincs	LSM-10284;	;formula	C30H35N3O8
chebi:22042				S-diphytanylglycerol diether-L-cysteine		(R)-2-amino-3-[(S)-2,3-(3,7,11,15-tetramethylhexadecanyloxy)propyl]thiopropanoic acid	S-(1-2',3'-phytanyl glycerol)cysteine	S-diphytanylglycerol diether-L-cysteine		chebi:27532		
chebi:34416				4-Hydroxy-2,2',4',5,5'-pentachlorobiphenyl		2,2',4',5,5'-pentachloro-4-biphenylol	342.433	AVHHNFHLLZCWFH-UHFFFAOYSA-N	Oc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl	InChI=1S/C12H5Cl5O/c13-7-3-10(16)9(15)1-5(7)6-2-11(17)12(18)4-8(6)14/h1-4,18H	C12H5Cl5O	4-Hydroxy-2,2',4',5,5'-pentachlorobiphenyl		chebi:23697	chebi:27096		cas	59512-50-4;	;kegg	C14471;	;formula	C12H5Cl5O
chebi:17199		chebi:20273	chebi:1746	chebi:11924		4,5-dihydroxyphthalic acid		YZBCICVNBHNLTK-UHFFFAOYSA-N	4,5-Dihydroxyphthalate	4,5-dihydroxyphthalic acid	OC(=O)c1cc(O)c(O)cc1C(O)=O	4,5-Dihydroxyphthalic acid	C8H6O6	InChI=1S/C8H6O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,9-10H,(H,11,12)(H,13,14)	198.12964		chebi:26094		cas	63958-66-7;	;um-bbd_compid	c0183;	;kegg	C03233;	;formula	C8H6O6
chebi:48629				iminopiperidine		iminopiperidines		chebi:24783		formula	
chebi:57601				2-methylpropanaminium		74.145	C4H12N	2-methylpropan-1-amine	2-methylpropan-1-aminium	InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3/p+1	KDSNLYIMUZNERS-UHFFFAOYSA-O	2-methylpropanaminium cation	CC(C[NH3+])C		chebi:58001		gmelin	323419;	;metacyc	CPD-630;	;formula	C4H12N
chebi:97546				1-(2,5-difluorophenyl)-3-[2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]urea		InChI=1S/C23H28F2N4O5/c1-33-16-5-3-15(4-6-16)27-23(32)28-19-9-7-17(34-21(19)13-30)10-11-26-22(31)29-20-12-14(24)2-8-18(20)25/h2-6,8,12,17,19,21,30H,7,9-11,13H2,1H3,(H2,26,29,31)(H2,27,28,32)/t17-,19-,21+/m0/s1	COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)NC3=C(C=CC(=C3)F)F	C23H28F2N4O5	478.490	CXRYDROHJOKZNG-HFSMHLIXSA-N				lincs	LSM-8925;	;formula	C23H28F2N4O5
chebi:98741				LSM-10120		468.586	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OC(C)C)[C@H](C)CO	InChI=1S/C27H36N2O5/c1-18(2)34-27(32)28(5)15-25-19(3)14-29(20(4)16-30)26(31)24-13-9-8-12-23(24)22-11-7-6-10-21(22)17-33-25/h6-13,18-20,25,30H,14-17H2,1-5H3/t19-,20+,25+/m0/s1	JTQSYHMCCHKQKK-WZOHSFFVSA-N	C27H36N2O5				lincs	LSM-10120;	;formula	C27H36N2O5
chebi:15908		chebi:13174	chebi:9573	chebi:21402		L-threonic acid		136.10332	(2R,3S)-2,3,4-trihydroxybutanoic acid	OC[C@H](O)[C@@H](O)C(O)=O	L-threonic acid	JPIJQSOTBSSVTP-STHAYSLISA-N	C4H8O5	InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1		chebi:26984		wikipedia	Threonic_acid;	;cas	7306-96-9;	;kegg	C01620;	;formula	C4H8O5;	;beilstein	1722841;	;reaxys	1722841;	;knapsack	C00034314;	;pmid	22770225	17098753	16662405	12961869
chebi:66255				topopyrone D		InChI=1S/C18H10O7/c1-6-2-10(20)15-12(25-6)5-9-14(18(15)24)17(23)13-8(16(9)22)3-7(19)4-11(13)21/h2-5,19,21,24H,1H3	5,7,9-trihydroxy-2-methyl-4H-naphtho[2,3-g]chromene-4,6,11-trione	338.26780	C18H10O7	Cc1cc(=O)c2c(O)c3C(=O)c4c(O)cc(O)cc4C(=O)c3cc2o1	WKOUXLOBNJWENY-UHFFFAOYSA-N		chebi:25830		pmid	11099218	17020299	11099219;	;formula	C18H10O7;	;reaxys	8728809
chebi:104060				1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10-ol		KUECBJOPWMRHEX-UHFFFAOYSA-N	InChI=1S/C18H19NO3/c1-21-15-8-11-5-6-19-14-7-10-3-4-12(20)9-13(10)17(16(11)14)18(15)22-2/h3-4,8-9,14,19-20H,5-7H2,1-2H3	297.349	COC1=C(C2=C3C(CC4=C2C=C(C=C4)O)NCCC3=C1)OC	C18H19NO3				lincs	LSM-15418;	;formula	C18H19NO3
chebi:127023				LSM-38586		CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)CCC(F)(F)F	382.464	UEHQGHXOOPUZGH-AABGKKOBSA-N	InChI=1S/C21H29F3N2O/c1-2-5-16-6-8-17(9-7-16)20-18-14-25(13-10-21(22,23)24)11-3-4-12-26(18)19(20)15-27/h2,5-9,18-20,27H,3-4,10-15H2,1H3/t18-,19+,20+/m1/s1	C21H29F3N2O				lincs	LSM-38586;	;formula	C21H29F3N2O
chebi:61698				L-ascorbate 6-phosphate(3-)		[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)COP([O-])([O-])=O	L-ascorbate-6-phosphate(3-)	(2S)-2-[(2R)-4-hydroxy-3-oxido-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethyl phosphate	InChI=1S/C6H9O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H2,11,12,13)/p-3/t2-,5+/m0/s1	KIENGQUGHPTFGC-JLAZNSOCSA-K	C6H6O9P	L-ascorbate 6-phosphate	253.08020	L-ascorbate-6-phosphate		chebi:63551		metacyc	L-ASCORBATE-6-PHOSPHATE;	;formula	C6H6O9P
chebi:34773				Gentiobiosyl-caldarchaeol		Gentiobiosyl-caldarchaeol	InChI=1S/C98H192O16/c1-71-29-17-33-75(5)41-25-49-83(13)57-61-107-67-87(65-99)109-63-59-85(15)51-27-43-77(7)35-19-31-73(3)39-23-47-81(11)55-53-80(10)46-22-38-72(2)30-18-34-76(6)42-26-50-84(14)58-62-108-68-88(69-111-97-96(106)94(104)92(102)90(114-97)70-112-98-95(105)93(103)91(101)89(66-100)113-98)110-64-60-86(16)52-28-44-78(8)36-20-32-74(4)40-24-48-82(12)56-54-79(9)45-21-37-71/h71-106H,17-70H2,1-16H3/t71-,72-,73-,74-,75+,76+,77+,78+,79-,80-,81-,82-,83+,84+,85+,86+,87?,88?,89-,90-,91-,92-,93+,94+,95-,96-,97-,98-/m1/s1	C[C@H]1CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)COCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(CO)COCC[C@@H](C)CCC1	CRTNZTPGZOLYIO-UAVYQUDZSA-N	1626.567	Glcbeta1-6Glcbeta-caldarchaeol	C98H192O16				kegg	C13874;	;formula	C98H192O16
chebi:87509				(2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid		InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/b2-1+/t4-/m0/s1	OC(=O)C[C@H](\\C=C\\C(=O)C(O)=O)C(O)=O	WHGVLEMQINVDLH-QPHDTYRISA-N	216.14490	(2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid	C8H8O7		chebi:27093		formula	C8H8O7
chebi:43831				(2S)-2-[(\{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl\}carbonyl)amino]-4-(2H-tetrazol-5-yl)butanoic acid		(2S)-2-[({4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl}carbonyl)amino]-4-(2H-tetrazol-5-yl)butanoic acid	[H]OC(=O)[C@@]([H])(N([H])C(=O)c1c([H])c([H])c(c([H])c1[H])C([H])([H])C([H])([H])c1c([H])n([H])c2nc(N([H])[H])n([H])c(=O)c12)C([H])([H])C([H])([H])c1nnn([H])n1	C20H21N9O4	InChI=1S/C20H21N9O4/c21-20-24-16-15(18(31)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(30)23-13(19(32)33)7-8-14-26-28-29-27-14/h1-2,4-5,9,13H,3,6-8H2,(H,23,30)(H,32,33)(H,26,27,28,29)(H4,21,22,24,25,31)/t13-/m0/s1	MXAFDBCLWLMXSI-ZDUSSCGKSA-N	2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-(2H-TETRAZOL-5-YL)-BUTYRIC ACID	451.43900		chebi:25384		pdbechem	LY3;	;formula	C20H21N9O4
chebi:64282				(Z)-biformene		InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9-/t17-,18-,20+/m1/s1	272.46810	C20H32	VJVMMXUPZGOBSN-ZMYBETPQSA-N	[H][C@@]1(C\\C=C(\\C)C=C)C(=C)CC[C@]2([H])C(C)(C)CCC[C@@]12C	(4aR,5R,8aR)-1,1,4a-trimethyl-6-methylene-5-[(2Z)-3-methylpenta-2,4-dien-1-yl]decahydronaphthalene	(Z)-biformene	5beta,9alpha,10alpha-labda-8(17),12E,14-triene				metacyc	CPD-14026;	;formula	C20H32;	;reaxys	19934375
chebi:60329				D-tryptophan polyoxin C		1-{5'-[(D-tryptophanyl)amino]-5'-deoxy-beta-D-allofuranuronosyl}pryimidine-2,4-(1H,3H)-dione	1-[5'-(D-tryptophanylamino)-5'-deoxy-beta-D-allofuranosyluronic acid]uracil	InChI=1S/C21H23N5O8/c22-11(7-9-8-23-12-4-2-1-3-10(9)12)18(30)25-14(20(31)32)17-15(28)16(29)19(34-17)26-6-5-13(27)24-21(26)33/h1-6,8,11,14-17,19,23,28-29H,7,22H2,(H,25,30)(H,31,32)(H,24,27,33)/t11-,14+,15+,16-,17-,19-/m1/s1	DEENHJZQBUGHHA-LAFZGECCSA-N	[H][C@@]1(O[C@]([H])([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(O)=O	473.43600	C21H23N5O8		chebi:46761		pmid	2939243;	;formula	C21H23N5O8
chebi:39721				ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate		ethyl 2-amino-1,4-dihydro-4-oxopyrimidine-5-carboxylate	2-amino-6-oxo-1,6-dihydro-pyrimidine-5-carboxylic acid ethyl ester	InChI=1S/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)	2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER	HRRHGLKNOJHIGY-UHFFFAOYSA-N	ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate	183.16470	CCOC(=O)c1cnc(N)nc1O	C7H9N3O3		chebi:23990	chebi:48451		cas	15400-53-0;	;pdbechem	204;	;reaxys	1569760;	;formula	C7H9N3O3
chebi:61342				3-methyl-1-octylimidazolium chloride		3-methyl-1-octyl-1H-imidazol-3-ium chloride	OXFBEEDAZHXDHB-UHFFFAOYSA-M	230.77700	1-octyl-3-methylimidazolium chloride	C12H23ClN2	[Cl-].CCCCCCCCn1cc[n+](C)c1	InChI=1S/C12H23N2.ClH/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;/h10-12H,3-9H2,1-2H3;1H/q+1;/p-1				reaxys	8361713;	;formula	C12H23ClN2
chebi:121524				2-(4-methylphenyl)-4-[(1,2,4-triazol-4-ylamino)methylidene]isoquinoline-1,3-dione		InChI=1S/C19H15N5O2/c1-13-6-8-14(9-7-13)24-18(25)16-5-3-2-4-15(16)17(19(24)26)10-22-23-11-20-21-12-23/h2-12,22H,1H3	GBMMWRTXIFFINJ-UHFFFAOYSA-N	C19H15N5O2	345.355	CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C(=CNN4C=NN=C4)C2=O				lincs	LSM-32967;	;formula	C19H15N5O2
chebi:66486				simalikalactone D		OKIKYYZNNZCZRX-ZPUVFWQWSA-N	[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@]4(C)OC[C@@]13[C@@]4([H])[C@@H](OC(=O)[C@H](C)CC)C(=O)O2	(+)-simalikalactone	C25H34O9	InChI=1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24-,25-/m1/s1	478.53210	(1beta,11beta,12alpha,15betab)-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-15-yl (2R)-2-methylbutanoate		chebi:35681	chebi:18946	chebi:37407	chebi:51689		kegg	C08783;	;formula	C25H34O9;	;cas	35321-80-3;	;pmid	16730421	11141127	8289064	17340534	11842321;	;knapsack	C00003731;	;reaxys	5386394
chebi:71230				dihydrochalcones				chebi:76224		formula	
chebi:31667				Hamayne		Hamayne	Bulbispermine	KWAOMPWGIIXDPH-MVWHLILJSA-N	287.311	InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14-,15-,16-/m0/s1	O[C@H]1CN2Cc3cc4OCOc4cc3[C@]11C=C[C@H](O)C[C@H]21	C16H17NO4				kegg	C12164;	;knapsack	C00024392	C00024370;	;formula	C16H17NO4
chebi:78577				aflatoxin M1 8,9-epoxide		COc1cc2O[C@H]3O[C@@H]4O[C@@H]4[C@@]3(O)c2c2oc(=O)c3C(=O)CCc3c12	C17H12O8	InChI=1S/C17H12O8/c1-21-7-4-8-11(17(20)13-15(24-13)25-16(17)22-8)12-10(7)5-2-3-6(18)9(5)14(19)23-12/h4,13,15-16,20H,2-3H2,1H3/t13-,15-,16-,17-/m0/s1	(6aS,7aS,8aR,8bS)-8b-hydroxy-4-methoxy-2,3,6a,7a,8a,8b-hexahydrocyclopenta[c]oxireno[4',5']furo[3',2':4,5]furo[2,3-h]chromene-1,10-dione	XRWIIRKFSUFIPZ-HJWJTTGWSA-N	344.27240	Aflatoxin-M1-8,9-epoxide		chebi:35618	chebi:32955	chebi:76224	chebi:26878		cas	161596-64-1;	;kegg	C19594;	;formula	C17H12O8
chebi:91049				phosphatidylcholine 25:0		PC 25:0	C33H66NO8P	PC(25:0)	phosphatidylcholine(25:0)	[C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*	635.8528	GPCho(25:0)		chebi:57643		pmid	23740967;	;formula	C33H66NO8P
chebi:126565				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C36H45F3N4O5	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	ULSHRNFHFOMVNH-WCPDHXNLSA-N	670.763	InChI=1S/C36H45F3N4O5/c1-24-20-43(25(2)23-44)35(46)31-19-30(41-34(45)28-14-16-40-17-15-28)12-13-32(31)48-26(3)7-5-6-18-47-33(24)22-42(4)21-27-8-10-29(11-9-27)36(37,38)39/h8-17,19,24-26,33,44H,5-7,18,20-23H2,1-4H3,(H,41,45)/t24-,25-,26-,33+/m1/s1		chebi:24995		lincs	LSM-38129;	;formula	C36H45F3N4O5
chebi:16593		chebi:6328	chebi:13191	chebi:21427		L-xylulose 5-phosphate		L-threo-pentos-2-ulose 5-(dihydrogen phosphate)	L-xylulose 5-(dihydrogen phosphate)	OCC(=O)[C@H](O)[C@@H](O)COP(O)(O)=O	L-Xylulose 5-phosphate	5-O-phosphono-L-threo-pentos-2-ulose	5-O-phosphono-L-xylulose	FNZLKVNUWIIPSJ-WHFBIAKZSA-N	InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m0/s1	230.10980	C5H11O8P		chebi:27354		drugbank	DB01923;	;kegg	C03291;	;knapsack	C00019544;	;formula	C5H11O8P;	;reaxys	21938913
chebi:112249				1-(4-amino-1,2,5-oxadiazol-3-yl)-3-[[4-(diethylamino)phenyl]methylideneamino]urea		CCN(CC)C1=CC=C(C=C1)C=NNC(=O)NC2=NON=C2N	317.347	CWTWQRUUBOIIFY-UHFFFAOYSA-N	C14H19N7O2	InChI=1S/C14H19N7O2/c1-3-21(4-2)11-7-5-10(6-8-11)9-16-18-14(22)17-13-12(15)19-23-20-13/h5-9H,3-4H2,1-2H3,(H2,15,19)(H2,17,18,20,22)		chebi:23665		lincs	LSM-23661;	;formula	C14H19N7O2
chebi:122045				N-[[(5-chloro-2-pyridinyl)amino]-sulfanylidenemethyl]-2-thiophenecarboxamide		UTQNZQXREZQZIG-UHFFFAOYSA-N	C1=CSC(=C1)C(=O)NC(=S)NC2=NC=C(C=C2)Cl	InChI=1S/C11H8ClN3OS2/c12-7-3-4-9(13-6-7)14-11(17)15-10(16)8-2-1-5-18-8/h1-6H,(H2,13,14,15,16,17)	C11H8ClN3OS2	297.786				lincs	LSM-33488;	;formula	C11H8ClN3OS2
chebi:106057				5,7-dimethyl-N-phenyl-2-pyrazolo[1,5-a]pyrimidinamine		C14H14N4	238.288	YPPYKGDEXRKFMA-UHFFFAOYSA-N	CC1=CC(=NC2=CC(=NN12)NC3=CC=CC=C3)C	InChI=1S/C14H14N4/c1-10-8-11(2)18-14(15-10)9-13(17-18)16-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,16,17)				lincs	LSM-17418;	;formula	C14H14N4
chebi:28799		chebi:26504	chebi:1755		quinoline-4,6-diol		InChI=1S/C9H7NO2/c11-6-1-2-8-7(5-6)9(12)3-4-10-8/h1-5,11H,(H,10,12)	4,6-Dihydroxyquinoline	161.15740	Oc1ccc2nccc(O)c2c1	6-hydroxy-1H-quinolin-4-one	Quinoline-4,6-diol	XFALURCRIGINGT-UHFFFAOYSA-N	quinoline-4,6-diol	C9H7NO2				beilstein	124068;	;kegg	C05639;	;formula	C9H7NO2
chebi:79176				aclacinomycin S		methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate	MA144 S1	L-2-Deoxyfucosyl-L-rhodosaminyl-aklavinone	699.74140	InChI=1S/C36H45NO13/c1-7-36(45)14-23(49-24-12-20(37(4)5)34(16(3)48-24)50-25-13-22(39)30(40)15(2)47-25)27-18(29(36)35(44)46-6)11-19-28(33(27)43)32(42)26-17(31(19)41)9-8-10-21(26)38/h8-11,15-16,20,22-25,29-30,34,38-40,43,45H,7,12-14H2,1-6H3/t15-,16-,20-,22-,23-,24-,25-,29-,30+,34+,36+/m0/s1	C36H45NO13	DNZPQXXGAMXDHH-FCNQEGBTSA-N	MA 144 S1	Antibiotic MA 144S1	CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC		chebi:25248	chebi:51286		cas	64431-69-2;	;kegg	C18635;	;formula	C36H45NO13;	;metacyc	CPD-15765;	;reaxys	8605426;	;pmid	7411850	3917377	6931828	6956531	6941952
chebi:126936				(1S,5R)-N-(1,3-benzodioxol-5-yl)-7-[4-(3-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide		SBDAHCSXNULONN-OFFJZUQKSA-N	COC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4C(=O)NC5=CC6=C(C=C5)OCO6	443.495	C26H25N3O4	InChI=1S/C26H25N3O4/c1-31-20-4-2-3-18(11-20)16-5-7-17(8-6-16)25-21-13-27-14-22(25)29(21)26(30)28-19-9-10-23-24(12-19)33-15-32-23/h2-12,21-22,25,27H,13-15H2,1H3,(H,28,30)/t21-,22+,25?				lincs	LSM-38499;	;formula	C26H25N3O4
chebi:78243				2-amino-6,7-dimethyl-4-hydroxypteridine		Cc1nc2nc(N)nc(O)c2nc1C	2-amino-6,7-dimethylpteridin-4(1H)-one	C8H9N5O	191.19000	InChI=1S/C8H9N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h1-2H3,(H3,9,11,12,13,14)	ZKWZUPPXTCQQJL-UHFFFAOYSA-N		chebi:73184		reaxys	646343;	;formula	C8H9N5O
chebi:51605				dioxo(superphthalocyaninato)uranium		C40H20N10O2U	[2,11,20,29,38,46,47,48,49,50-decaazaundecacyclo[37.6.1.1(3,10).1(12,19).1(21,28).1(30,37).0(4,9).0(13,18).0(22,27).0(31,36).0(40,45)]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,36,38,40,42,44-tetracosaenato(2-)-kappa(5)N(46),N(47),N(48),N(49),N(50)](dioxo)uranium	910.68150	MRDAZJLXZHKBHW-UHFFFAOYSA-N	InChI=1S/C40H20N10.2O.U/c1-2-12-22-21(11-1)31-41-32(22)47-34-25-15-5-6-16-26(25)36(43-34)49-38-29-19-9-10-20-30(29)40(45-38)50-39-28-18-8-7-17-27(28)37(44-39)48-35-24-14-4-3-13-23(24)33(42-35)46-31;;;/h1-20H;;;/q-2;;;+2	O=[U]1234(=O)[N]5=C6N=C7c8ccccc8C(N=c8n1c(=NC1=[N]2C(=Nc2n3c(N=C5c3ccccc63)c3ccccc23)c2ccccc12)c1ccccc81)=[N]47				gmelin	87420;	;formula	C40H20N10O2U
chebi:132443				benzo[c]phenanthren-2-ol		benzo(c)phenanthren-2-ol	C12=C3C(=CC=C1C=CC4=C2C=C(C=C4)O)C=CC=C3	244.288	WCFYKAAKPJSBFZ-UHFFFAOYSA-N	benzo[c]phenanthren-2-ol	2-benzo[c]phenanthrenol	InChI=1S/C18H12O/c19-15-10-9-13-6-8-14-7-5-12-3-1-2-4-16(12)18(14)17(13)11-15/h1-11,19H	C18H12O	2-hydroxybenzo[c]phenanthrene				cas	22717-94-8;	;pmid	11369471;	;formula	C18H12O;	;reaxys	2560490
chebi:82752				eliglustat		InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1	FJZZPCZKBUKGGU-AUSIDOKSSA-N	CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2OCCOc2c1	eliglustat	Genz-99067	Genz 99067	404.54290	C23H36N2O4	N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]octanamide		chebi:35681	chebi:37622		wikipedia	Eliglustat;	;kegg	D09893;	;formula	C23H36N2O4;	;cas	491833-29-5;	;pmid	20439622	20713962	20872320	24835462	22563139	25239269	24816856	20864621;	;reaxys	21475293
chebi:37042				purine 2'-deoxyribonucleoside 5'-triphosphate		purine 2'-deoxyribonucleoside 5'-triphosphates		chebi:16381	chebi:26389		formula	
chebi:46134				(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol		C11H15N5O3	3,4-PYRROLIDINEDIOL,2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)-2S,3S,4R,5R	[H]OC([H])([H])[C@@]1([H])N([H])[C@@]([H])(c2c([H])n([H])c3c(nc([H])nc23)N([H])[H])[C@]([H])(O[H])[C@]1([H])O[H]	InChI=1S/C11H15N5O3/c12-11-8-6(14-3-15-11)4(1-13-8)7-10(19)9(18)5(2-17)16-7/h1,3,5,7,9-10,13,16-19H,2H2,(H2,12,14,15)/t5-,7+,9-,10+/m1/s1	AMFDITJFBUXZQN-KUBHLMPHSA-N	(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol	265.26870				pdbechem	UA2;	;formula	C11H15N5O3
chebi:34786				Heptachlor epoxide		389.317	InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H	Heptachlor epoxide	ZXFXBSWRVIQKOD-UHFFFAOYSA-N	C10H5Cl7O	ClC1C2OC2C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl				cas	1024-57-3;	;kegg	C14327;	;formula	C10H5Cl7O
chebi:112468				(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C29H39N5O4/c1-22-17-33(23(2)20-35)29(36)10-7-15-34-25(16-30-31-34)21-37-28(22)19-32(3)18-24-11-13-27(14-12-24)38-26-8-5-4-6-9-26/h4-6,8-9,11-14,16,22-23,28,35H,7,10,15,17-21H2,1-3H3/t22-,23-,28+/m0/s1	CUSMSBFNEHNGNQ-UXWDXCIHSA-N	C29H39N5O4	521.652	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H](C)CO		chebi:35618		lincs	LSM-23880;	;formula	C29H39N5O4
chebi:77174				alpha-NADP(+)		C21H29N7O17P3	NC(=O)c1ccc[n+](c1)[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	744.41240	XJLXINKUBYWONI-OPDHFMQKSA-O	InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1		chebi:37007		pmid	23964689;	;formula	C21H29N7O17P3
chebi:108255				1,4-dihydroxy-4a,5,6,7,8,8a-hexahydroquinoxaline-2,3-dione		QBIMPGNQKASPJE-UHFFFAOYSA-N	C8H12N2O4	C1CCC2C(C1)N(C(=O)C(=O)N2O)O	200.192	InChI=1S/C8H12N2O4/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h5-6,13-14H,1-4H2				lincs	LSM-19632;	;formula	C8H12N2O4
chebi:128827				(2R,3R)-1-(2-cyclopropyl-1-oxoethyl)-2-(hydroxymethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		InChI=1S/C21H29N3O3/c1-2-10-22-20(27)23-13-21(14-23)19(16-6-4-3-5-7-16)17(12-25)24(21)18(26)11-15-8-9-15/h3-7,15,17,19,25H,2,8-14H2,1H3,(H,22,27)/t17-,19+/m0/s1	ACIYKIIEBBJAJP-PKOBYXMFSA-N	371.474	C21H29N3O3	CCCNC(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)CC3CC3)CO)C4=CC=CC=C4				lincs	LSM-40379;	;formula	C21H29N3O3
chebi:130265				[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone		InChI=1S/C26H25FN2O3/c1-32-20-4-2-3-17(13-20)18-7-10-23-22(14-18)25-21(24(15-30)28-23)11-12-29(25)26(31)16-5-8-19(27)9-6-16/h2-10,13-14,21,24-25,28,30H,11-12,15H2,1H3/t21-,24+,25-/m1/s1	C26H25FN2O3	COC1=CC=CC(=C1)C2=CC3=C(C=C2)N[C@H]([C@@H]4[C@H]3N(CC4)C(=O)C5=CC=C(C=C5)F)CO	432.488	SNXJRGXCCHJEEZ-IEZKXTBUSA-N				lincs	LSM-41814;	;formula	C26H25FN2O3
chebi:83581				tetralinoleoyl cardiolipin(2-)		1',3'-bis-[1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-glycerol	1,1',2,2'-tetra-(9Z,12Z)-octadecadienoyl cardiolipin(2-)	LSHJMDWWJIYXEM-XGJIDDIWSA-L	CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))(2-)	InChI=1S/C81H142O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21-28,33-40,75-77,82H,5-20,29-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/b25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1	1'-[1,2-dilinoleoyl-sn-glycero-3-phospho]-3'-[1,2-dilinoleoyl-sn-glycero-3-phospho]-glycerol(2-)	bis{(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl} 2-hydroxypropane-1,3-diyl bis(phosphate)	1447.91670	C81H140O17P2	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC		chebi:72900		formula	C81H140O17P2
chebi:129367				[(8S,9S,10R)-6-(4-fluorophenyl)sulfonyl-9-[4-(5-pyrimidinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C25H27FN4O3S	482.572	RKMNLHXHBJLNPW-DSITVLBTSA-N	C1CCN2[C@H](CN(C1)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CN=CN=C5	InChI=1S/C25H27FN4O3S/c26-21-7-9-22(10-8-21)34(32,33)29-11-1-2-12-30-23(15-29)25(24(30)16-31)19-5-3-18(4-6-19)20-13-27-17-28-14-20/h3-10,13-14,17,23-25,31H,1-2,11-12,15-16H2/t23-,24+,25+/m1/s1				lincs	LSM-40918;	;formula	C25H27FN4O3S
chebi:42272				2-morpholin-4-ylethylamine		N-AMINOETHYLMORPHOLINE	130.18824	2-morpholin-4-ylethanamine	C6H14N2O	2-morpholinoethanamine				pdbechem	EMR;	;formula	C6H14N2O
chebi:80487				2,4',6,6'-Tetranitro-2',4-azoxytoluene		Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)\\N=[N+](/[O-])c1cc(c(C)c(c1)[N+]([O-])=O)[N+]([O-])=O	InChI=1S/C14H10N6O9/c1-7-11(3-10(17(22)23)6-12(7)18(24)25)15-16(21)9-4-13(19(26)27)8(2)14(5-9)20(28)29/h3-6H,1-2H3/b16-15-	XDCFBFUDTDVION-NXVVXOECSA-N	406.26400	C14H10N6O9				cas	51856-71-4;	;kegg	C16412;	;formula	C14H10N6O9
chebi:126734				N-[[(4R,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		498.636	UFCPYRWCPDLGEX-RNHFSVANSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4)[C@@H](C)CO	C27H34N2O5S	InChI=1S/C27H34N2O5S/c1-19-16-29(20(2)18-30)35(32,33)26-14-13-23(21-9-7-8-10-21)15-24(26)34-25(19)17-28(3)27(31)22-11-5-4-6-12-22/h4-6,9,11-15,19-20,25,30H,7-8,10,16-18H2,1-3H3/t19-,20+,25+/m1/s1		chebi:22702		lincs	LSM-38297;	;formula	C27H34N2O5S
chebi:19332				2,4,6-triaminotoluene		InChI=1S/C7H11N3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,8-10H2,1H3	Toluene-2,4,6-triyltriamine	137.18246	Cc1c(N)cc(N)cc1N	YYDRNPOEMZZTPM-UHFFFAOYSA-N	2-methylbenzene-1,3,5-triamine	C7H11N3				cas	88-02-8;	;um-bbd_compid	c0482;	;kegg	C16400;	;formula	C7H11N3
chebi:1157				isethionic acid		C2H6O4S	SUMDYPCJJOFFON-UHFFFAOYSA-N	126.13200	InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)	2-hydroxyethanesulfonic acid	2-hydroxyethylsulfonic acid	beta-hydroxyethanesulfonic acid	2-Hydroxyethane-1-sulfonic acid	2-Hydroxyethanesulfonic acid	OCCS(O)(=O)=O		chebi:47901		wikipedia	Isethionic_acid;	;kegg	C05123;	;hmdb	HMDB03903;	;formula	C2H6O4S;	;cas	107-36-8;	;reaxys	1751214;	;metacyc	CPD-3745
chebi:68659				FR901469(1+)		1534.76870	CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCC[NH3+])C(=O)O1	C71H117N14O23	LTLDDYQPSWDOBJ-UNEDFBIISA-O	InChI=1S/C71H116N14O23/c1-9-10-11-12-13-14-15-16-17-18-19-21-45-32-52(95)78-55(38(5)86)65(101)75-37(4)61(97)77-47(30-42-23-25-43(90)26-24-42)62(98)80-54(36(2)3)69(105)85-35-44(91)31-48(85)63(99)81-57(40(7)88)67(103)82-58(41(8)89)70(106)84-29-27-49(92)60(84)68(104)83-59(50(93)33-51(73)94)64(100)74-34-53(96)79-56(39(6)87)66(102)76-46(22-20-28-72)71(107)108-45/h23-26,36-41,44-50,54-60,86-93H,9-22,27-35,72H2,1-8H3,(H2,73,94)(H,74,100)(H,75,101)(H,76,102)(H,77,97)(H,78,95)(H,79,96)(H,80,98)(H,81,99)(H,82,103)(H,83,104)/p+1/t37-,38-,39-,40-,41-,44-,45-,46+,47+,48+,49+,50-,54+,55-,56-,57-,58+,59+,60+/m1/s1	(3R)-3-[(2R,6S,9S,12R,15R,19R,22S,25R,31S,33aS,34S,39S,42R,44aS)-22-(3-aminopropyl)-2,34-dihydroxy-9-(4-hydroxybenzyl)-15,25,39,42-tetrakis[(1R)-1-hydroxyethyl]-12-methyl-5,8,11,14,17,21,24,27,30,33,38,41,44-tridecaoxo-6-(propan-2-yl)-19-tridecyltetracontahydro-1H,5H,21H-dipyrrolo[2,1-:o2',1'-x][1,4,7,10,13,16,19,22,25,28,31,34,37]oxadodecaazacyclotetracontin-31-yl]-3-hydroxypropanaminium				formula	C71H117N14O23
chebi:101802				LSM-13164		DVGPQCDULGSEFB-HKJOVFRDSA-N	530.656	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H](C4=CC=CC=C4)OC)[C@@H](C)CO	C32H38N2O5	InChI=1S/C32H38N2O5/c1-22-18-34(23(2)20-35)31(36)28-17-11-10-16-27(28)26-15-9-8-14-25(26)21-39-29(22)19-33(3)32(37)30(38-4)24-12-6-5-7-13-24/h5-17,22-23,29-30,35H,18-21H2,1-4H3/t22-,23-,29-,30-/m0/s1		chebi:22160		lincs	LSM-13164;	;formula	C32H38N2O5
chebi:93022				5-chloro-4-(4-ethoxyphenoxy)-2-(4-methylphenyl)-3-pyridazinone		CCOC1=CC=C(C=C1)OC2=C(C=NN(C2=O)C3=CC=C(C=C3)C)Cl	C19H17ClN2O3	ODBFITQLIBHDCW-UHFFFAOYSA-N	356.804	InChI=1S/C19H17ClN2O3/c1-3-24-15-8-10-16(11-9-15)25-18-17(20)12-21-22(19(18)23)14-6-4-13(2)5-7-14/h4-12H,3H2,1-2H3		chebi:35618		lincs	LSM-3297;	;formula	C19H17ClN2O3
chebi:67883				rel-(2R/S,4R,5R)-4-ethyl-5-methyl-2-(1-methylethyl)-1,3-dioxolane		JCMYCHKAJWEBQB-ZAZKALAHSA-N	CC[C@H]1OC(O[C@@H]1C)C(C)C	C9H18O2	158.23800	InChI=1S/C9H18O2/c1-5-8-7(4)10-9(11-8)6(2)3/h6-9H,5H2,1-4H3/t7-,8-,9?/m1/s1				pmid	21486009;	;formula	C9H18O2
chebi:109278				2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoic acid		288.323	InChI=1S/C14H12N2O3S/c1-7-12-11(9-5-3-4-6-10(9)20-12)13(17)16(15-7)8(2)14(18)19/h3-6,8H,1-2H3,(H,18,19)	CC1=NN(C(=O)C2=C1SC3=CC=CC=C32)C(C)C(=O)O	C14H12N2O3S	OSERJAMIDNURES-UHFFFAOYSA-N				lincs	LSM-20675;	;formula	C14H12N2O3S
chebi:116501				2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(phenylmethyl)-2-propenamide		CC(=O)NC(=CC1=CC2=C(C=C1)OCO2)C(=O)NCC3=CC=CC=C3	BDWXGEIHUXSMQS-UHFFFAOYSA-N	338.358	InChI=1S/C19H18N2O4/c1-13(22)21-16(19(23)20-11-14-5-3-2-4-6-14)9-15-7-8-17-18(10-15)25-12-24-17/h2-10H,11-12H2,1H3,(H,20,23)(H,21,22)	C19H18N2O4		chebi:51569		lincs	LSM-27956;	;formula	C19H18N2O4
chebi:120131				2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3OC	BCMJULRZXHZHRC-JXYHXMIBSA-N	C24H31N3O5	441.521	InChI=1S/C24H31N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-11,16,18,20,22,28H,12-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18-,20-,22+/m0/s1				lincs	LSM-31574;	;formula	C24H31N3O5
chebi:23359				colchicine		COc1cc2CCC(NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC	C22H25NO6	IAKHMKGGTNLKSZ-UHFFFAOYSA-N	InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)	N-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide	399.43704		chebi:35618	chebi:22160		beilstein	2228812;	;lincs	LSM-6449;	;hmdb	HMDB15466;	;formula	C22H25NO6;	;cas	54192-66-4;	;drugbank	DB01394;	;reaxys	2228812;	;pmid	9819133	10680067	7200520	24074178
chebi:123050				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C25H29N3O5	451.516	RDOSCOXXMIXCDB-HJBWUJCXSA-N	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=NC=C5	InChI=1S/C25H29N3O5/c29-14-22-24-20(11-18(32-22)12-23(30)27-13-15-6-8-26-9-7-15)19-10-17(4-5-21(19)33-24)28-25(31)16-2-1-3-16/h4-10,16,18,20,22,24,29H,1-3,11-14H2,(H,27,30)(H,28,31)/t18-,20+,22+,24-/m1/s1				lincs	LSM-34493;	;formula	C25H29N3O5
chebi:5283				geissoschizoline		[H][C@@]12C[C@]3([H])N(CC[C@@]33c4ccccc4N[C@@]3([H])[C@H]1CO)C[C@H]2CC	FAQGZHFLASTWAV-RWANUPMISA-N	Geissoschizoline	(16alpha)-curan-17-ol	C19H26N2O	InChI=1S/C19H26N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17-18,20,22H,2,7-11H2,1H3/t12-,13+,14+,17+,18+,19-/m1/s1	298.42250		chebi:15734		kegg	C09197;	;formula	C19H26N2O;	;cas	18397-07-4;	;pmid	11809075	22143154	14435279;	;knapsack	C00001731;	;reaxys	35796
chebi:88827				4-Ethoxy-4-oxobutanoic acid		C6H10O4	CCOC(=O)CCC(O)=O	4-Ethoxy-4-oxobutanoate	InChI=1S/C6H10O4/c1-2-10-6(9)4-3-5(7)8/h2-4H2,1H3,(H,7,8)	4-ethoxy-4-oxobutanoic acid	LOLKAJARZKDJTD-UHFFFAOYSA-N	146.141		chebi:35748		hmdb	HMDB61930;	;pmid	22206889;	;formula	C6H10O4
chebi:86130				1-[(9Z)-octadecenoyl]-2-[(6Z,9Z,12Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine		GPCho(18:1n9/18:3n6)	PC(18:1n9/18:3n6)	Phosphatidylcholine(18:1n9/18:3n6)	C44H80NO8P	GPCho(18:1/18:3)	PC(18:1/18:3)	782.08170	(2R)-2-{[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy}-3-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	Phosphatidylcholine(18:1/18:3)	PC(18:1w9/18:3w6)	1-Oleoyl-2-gamma-linolenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:1w9/18:3w6)	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\\C=C/C\\C=C/C\\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C	NKQPOVROGSWLTO-NVPMBMBWSA-N	PC(18:1(9Z)/18:3(6Z,9Z,12Z))	GPCho(18:1w9/18:3w6)	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,26,28,42H,6-13,15,17-19,24-25,27,29-41H2,1-5H3/b16-14-,22-20-,23-21-,28-26-/t42-/m1/s1		chebi:64520		hmdb	HMDB08106;	;formula	C44H80NO8P;	;lipid_maps_instance	LMGP01011603
chebi:29279				sulfurothioic O-acid		H2O3S2	sulfurothioic O-acid	InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)	DHCDFWKWKRSZHF-UHFFFAOYSA-N	[H]OS(=O)(=S)O[H]	dihydroxidooxidosulfidosulfur	114.14608	[SO(OH)2S]		chebi:33540		gmelin	239831;	;formula	H2O3S2
chebi:73925				His-Asp		270.24200	N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(O)=O)C(O)=O	InChI=1S/C10H14N4O5/c11-6(1-5-3-12-4-13-5)9(17)14-7(10(18)19)2-8(15)16/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1	histidylaspartic acid	L-His-L-Asp	C10H14N4O5	MDCTVRUPVLZSPG-BQBZGAKWSA-N	HD	L-histidyl-L-aspartic acid	histidylaspartate	Histidinyl-Aspartate		chebi:46761		hmdb	HMDB28881;	;reaxys	689558;	;formula	C10H14N4O5
chebi:123425				5-[(2-chlorophenyl)methylamino]-2-(4-methoxyphenyl)-4-oxazolecarbonitrile		InChI=1S/C18H14ClN3O2/c1-23-14-8-6-12(7-9-14)17-22-16(10-20)18(24-17)21-11-13-4-2-3-5-15(13)19/h2-9,21H,11H2,1H3	COC1=CC=C(C=C1)C2=NC(=C(O2)NCC3=CC=CC=C3Cl)C#N	339.776	C18H14ClN3O2	VCBWJDWXAWWSMM-UHFFFAOYSA-N				lincs	LSM-34867;	;formula	C18H14ClN3O2
chebi:92756				6,11-dihydroquinoxalino[2,3-b]quinoxaline		C14H10N4	234.257	InChI=1S/C14H10N4/c1-2-6-10-9(5-1)15-13-14(16-10)18-12-8-4-3-7-11(12)17-13/h1-8H,(H,15,17)(H,16,18)	C1=CC=C2C(=C1)NC3=NC4=CC=CC=C4N=C3N2	WGKYYZDYHYOKQV-UHFFFAOYSA-N				lincs	LSM-2952;	;formula	C14H10N4
chebi:118216				2-[(2R,3S,6R)-3-[[(4-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide		JFCILRCMDYZKAM-FHWLQOOXSA-N	InChI=1S/C21H29FN4O4/c22-15-3-5-16(6-4-15)24-21(29)25-18-8-7-17(30-19(18)14-27)13-20(28)23-9-12-26-10-1-2-11-26/h3-8,17-19,27H,1-2,9-14H2,(H,23,28)(H2,24,25,29)/t17-,18-,19-/m0/s1	C21H29FN4O4	C1CCN(C1)CCNC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=C(C=C3)F	420.479				lincs	LSM-29665;	;formula	C21H29FN4O4
chebi:63551				carbohydrate acid derivative anion		carbohydrate acid anion derivative	carbohydrate acid anion derivatives	carbohydrate acid derivative anions		chebi:29067		formula	
chebi:22966				butylstannane		butylstannane	Sn(Bu)H3	[H][Sn]([H])([H])CCCC	[Sn(Bu)H3]	MBT	Butyltin	FAOSYNUKPVJLNZ-UHFFFAOYSA-N	178.84808	C4H12Sn	InChI=1S/C4H9.Sn.3H/c1-3-4-2;;;;/h1,3-4H2,2H3;;;;				cas	78763-54-9;	;beilstein	4123112;	;gmelin	240042;	;formula	C4H12Sn;	;um-bbd_compid	c0583
chebi:95389				(2R,3R,4S)-1-[cyclopropyl(oxo)methyl]-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		PBPFKUQGSPUXQC-XUVXKRRUSA-N	C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)C4CC4)CO)O	C22H24N2O3	364.438	InChI=1S/C22H24N2O3/c23-13-18-20(19(14-25)24(18)21(26)17-7-8-17)16-5-3-15(4-6-16)9-12-22(27)10-1-2-11-22/h3-6,17-20,25,27H,1-2,7-8,10-11,14H2/t18-,19+,20+/m0/s1				lincs	LSM-6768;	;formula	C22H24N2O3
chebi:17827		chebi:11478	chebi:975	chebi:19421		methyl-CoM		FGMRHOCVEPGURB-UHFFFAOYSA-N	Methylcoenzym M	Methylcoenzyme M	156.22582	C3H8O3S2	methyl coenzyme M	InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)	2-(methylsulfanyl)ethanesulfonic acid	2-(methylthio)ethanesulfonic acid	methyl-coenzyme M	Methyl CoM	metilcoenzima M	2-(Methylthio)ethanesulfonate	CSCCS(O)(=O)=O		chebi:23356		um-bbd_compid	c0353;	;kegg	C03920;	;formula	C3H8O3S2;	;cas	53501-90-9;	;beilstein	1754074;	;knapsack	C00000762
chebi:123491				N-[(2S,3S,6R)-6-[2-(ethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]cyclopropanecarboxamide		CCNC(=O)C[C@H]1CC[C@@H]([C@H](O1)CO)NC(=O)C2CC2	284.352	InChI=1S/C14H24N2O4/c1-2-15-13(18)7-10-5-6-11(12(8-17)20-10)16-14(19)9-3-4-9/h9-12,17H,2-8H2,1H3,(H,15,18)(H,16,19)/t10-,11+,12-/m1/s1	C14H24N2O4	BTMFLGLOUFNMEW-GRYCIOLGSA-N				lincs	LSM-34933;	;formula	C14H24N2O4
chebi:100010				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		IOFIBAZLXDARLU-ISJBWFOZSA-N	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CCC3=CC=CC=C3)C)OC)C	InChI=1S/C28H39N3O4/c1-6-27(32)29-23-12-13-24-25(16-23)35-19-21(3)31(15-14-22-10-8-7-9-11-22)17-20(2)26(34-5)18-30(4)28(24)33/h7-13,16,20-21,26H,6,14-15,17-19H2,1-5H3,(H,29,32)/t20-,21-,26+/m0/s1	C28H39N3O4	481.628		chebi:24995		lincs	LSM-11389;	;formula	C28H39N3O4
chebi:100736				LSM-12110		C[C@@H]1C(=O)N(C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-19-18(28-4)9-8-16(30-19)10-11-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16+,18+,19+/m1/s1	415.484	LYYREMJMDQKNES-XIVBQZFQSA-N	C22H29N3O5		chebi:24995		lincs	LSM-12110;	;formula	C22H29N3O5
chebi:114920				1-(3-bicyclo[2.2.1]heptanyl)-3-[(2,3-dimethoxyphenyl)methylideneamino]thiourea		COC1=CC=CC(=C1OC)C=NNC(=S)NC2CC3CCC2C3	InChI=1S/C17H23N3O2S/c1-21-15-5-3-4-13(16(15)22-2)10-18-20-17(23)19-14-9-11-6-7-12(14)8-11/h3-5,10-12,14H,6-9H2,1-2H3,(H2,19,20,23)	ZWERSZHUAAXQIO-UHFFFAOYSA-N	C17H23N3O2S	333.450				lincs	LSM-26383;	;formula	C17H23N3O2S
chebi:101282				N-[(2R,3R,6R)-6-[2-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide		C21H27FN4O5	434.462	CC1=C(C(=NO1)C)NC(=O)NCC[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CC=C(C=C3)F	InChI=1S/C21H27FN4O5/c1-12-19(13(2)31-26-12)25-21(29)23-10-9-16-7-8-17(18(11-27)30-16)24-20(28)14-3-5-15(22)6-4-14/h3-6,16-18,27H,7-11H2,1-2H3,(H,24,28)(H2,23,25,29)/t16-,17-,18+/m1/s1	VZLRHERICGIZBB-KURKYZTESA-N				lincs	LSM-12648;	;formula	C21H27FN4O5
chebi:113899				(2R)-2-[(4R,5R)-8-(2-methoxyphenyl)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C28H40N2O6S/c1-20-16-30(21(2)19-31)37(32,33)28-10-9-23(24-7-5-6-8-25(24)34-4)15-26(28)36-27(20)18-29(3)17-22-11-13-35-14-12-22/h5-10,15,20-22,27,31H,11-14,16-19H2,1-4H3/t20-,21-,27+/m1/s1	532.694	XVNXZMOLFFKQAU-GNMOFYLKSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)CC4CCOCC4)[C@H](C)CO	C28H40N2O6S		chebi:51683		lincs	LSM-25331;	;formula	C28H40N2O6S
chebi:58804				12alpha-hydroxy-3-oxochola-4,6-dien-24-oate		C24H33O4	DJVAMCYXFUWMLS-QUPGBHKMSA-M	[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O	12alpha-hydroxy-3-oxochola-4,6-dien-24-oate	385.51640	InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1		chebi:29067	chebi:50160		formula	C24H33O4
chebi:28749		chebi:2858	chebi:22641	chebi:13824		aryl beta-D-glucoside		Aryl beta-D-glucoside	aryl beta-D-glucosides	an aryl beta-D-glucoside	aryl beta-D-glucoside		chebi:22798		kegg	C03097;	;formula	
chebi:15601		chebi:21103	chebi:12897	chebi:10863		(2R,4S)-2,4-diaminopentanoate		C5H11N2O2	C[C@H](N)C[C@@H](N)C([O-])=O	131.15312	PCEJMSIIDXUDSN-IUYQGCFVSA-M	D-threo-2,4-diaminopentanoate	(2R,4S)-2,4-diaminopentanoate	InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p-1/t3-,4+/m0/s1	(2R,4S)-2,4-diaminovalerate		chebi:16594		formula	C5H11N2O2
chebi:106099				N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C27H31N5O4/c1-18-14-32(19(2)16-33)27(35)23-10-21(22-11-28-17-29-12-22)13-30-26(23)36-24(18)15-31(3)25(34)9-20-7-5-4-6-8-20/h4-8,10-13,17-19,24,33H,9,14-16H2,1-3H3/t18-,19-,24+/m0/s1	489.567	C27H31N5O4	QDRMLRNWHHCLDG-AXHZCLLHSA-N		chebi:22160		lincs	LSM-17460;	;formula	C27H31N5O4
chebi:35753				tricarboxylic acid anion		tricarboxylic acid anions	tricarboxylic acid anion		chebi:29067		
chebi:57406				prostaglandin D2(1-)		BHMBVRSPMRCCGG-OUTUXVNYSA-M	(5Z,13E,15S)-9alpha,15-dihydroxy-11-oxoprosta-5,13-dien-1-oate	prostaglandin D2 anion	351.45710	prostaglandin D2	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1	CCCCC[C@H](O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC([O-])=O)[C@@H](O)CC1=O	C20H31O5		chebi:59326		formula	C20H31O5
chebi:127541				(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	BVQTVABWCISGQV-BVFVYWQFSA-N	508.610	InChI=1S/C28H36N4O5/c1-19-14-32(20(2)17-33)28(34)23-11-21(7-6-10-30(3)4)13-29-27(23)37-26(19)16-31(5)15-22-8-9-24-25(12-22)36-18-35-24/h8-9,11-13,19-20,26,33H,10,14-18H2,1-5H3/t19-,20+,26-/m1/s1	C28H36N4O5				lincs	LSM-39099;	;formula	C28H36N4O5
chebi:88707				DG(14:1(9Z)/24:0/0:0)		Diacylglycerol	DG(14:1w5/24:0)	Diglyceride	DAG(14:1n5/24:0)	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[H])O	DG(14:1n5/24:0)	DAG(14:1w5/24:0)	DAG(14:1/24:0)	651.057	Diacylglycerol(38:1)	(2S)-1-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl tetracosanoate	DG(14:1/24:0)	UTZGYUJNAHEZNG-BAFOCXNNSA-N	DG(38:1)	DAG(38:1)	C41H78O5	Diacylglycerol(14:1n5/24:0)	1-Myristoleoyl-2-lignoceroyl-sn-glycerol	Diacylglycerol(14:1/24:0)	Diacylglycerol(14:1w5/24:0)	InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-14-12-10-8-6-4-2/h10,12,39,42H,3-9,11,13-38H2,1-2H3/b12-10-/t39-/m0/s1		chebi:18035		hmdb	HMDB07064;	;pmid	20671299;	;formula	C41H78O5
chebi:24725				(hydroxymethyl)silanetriol		AJBXXAZBWHWHER-UHFFFAOYSA-N	InChI=1S/CH6O4Si/c2-1-6(3,4)5/h2-5H,1H2	hydroxymethylsilanetriol	OC[Si](O)(O)O	(hydroxymethyl)silanetriol	110.14144	CH6O4Si		chebi:26674		um-bbd_compid	c0575;	;formula	CH6O4Si
chebi:73856				(7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA(4-)		1078.00700	docosatetraenoyl-CoA	(7Z,10Z,13Z,16Z)-docosatetraenoyl-coenzyme A(4-)	(7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA	22:4(n-6)	(7Z,10Z,13Z,16Z)-docosatetraenoyl-coenzyme A	LVXQCHCSSLFKLO-KPOVBLHLSA-J	InChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4-7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C43H66N7O17P3S		chebi:77330		formula	C43H66N7O17P3S
chebi:76721				(E)-4-oxohex-2-enal		112.12650	C6H8O2	CCC(=O)\\C=C\\C=O	GVKYFODEMNCLGS-ONEGZZNKSA-N	InChI=1S/C6H8O2/c1-2-6(8)4-3-5-7/h3-5H,2H2,1H3/b4-3+	(2E)-4-oxohex-2-enal	OHE	(E)-4-Oxo-2-hexenal		chebi:51688	chebi:51689		cas	2492-43-5;	;pmid	23543734;	;formula	C6H8O2;	;reaxys	1902532
chebi:34741				equol		Oc1ccc(cc1)[C@H]1COc2cc(O)ccc2C1	(S)-Equol	(S)-3,4-dihydro-3-(4-hydroxyphenyl)-2H-1-Benzopyran-7-ol	(S)-(-)-4',7-Isoflavandiol	(-)-Equol	InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1	4',7-Isoflavandiol	(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol	(-)-(S)-Equol	C15H14O3	4',7-Dihydroxyisoflavan	Equol	ADFCQWZHKCXPAJ-GFCCVEGCSA-N	242.26990				wikipedia	Equol;	;kegg	C14131;	;hmdb	HMDB02209;	;formula	C15H14O3;	;cas	531-95-3;	;pmid	17579894	11410004	17449595	17579895;	;knapsack	C00009707
chebi:111892				N-[(4R,7S,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4	495.572	InChI=1S/C26H33N5O5/c1-16-13-31(25(33)18-5-6-18)17(2)15-36-22-8-7-19(29-24(32)21-12-27-9-10-28-21)11-20(22)26(34)30(3)14-23(16)35-4/h7-12,16-18,23H,5-6,13-15H2,1-4H3,(H,29,32)/t16-,17+,23+/m0/s1	C26H33N5O5	XITJMNWLTPOVPR-YGKZAACZSA-N		chebi:24995		lincs	LSM-23305;	;formula	C26H33N5O5
chebi:2611				alprazolam		308.76478	8-Chloro-1-methyl-6-phenyl-4H-s-triazolo(4,3-a)(1,4)benzodiazepine	Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12	C17H13ClN4	InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3	Xanax	VREFGVBLTWBCJP-UHFFFAOYSA-N	8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine	Alprazolam				wikipedia	Alprazolam;	;lincs	LSM-5460;	;kegg	C06817	D00225;	;hmdb	HMDB14548;	;formula	C17H13ClN4;	;cas	28981-97-7;	;drugbank	DB00404;	;pmid	9050091	16572266	10443648	25032127	25427652	24840273	24464531	12035937	16139113	11304902	10997633	24977401	24629629	17631455	10963939	7907366	25300043	10350361	11824768	15725773	15830221	10631626	15647704	25199955	25620535	25581490	16103667	24361783	25139178;	;reaxys	1223125
chebi:85815				triacylglycerol 44:4		C47H82O6	TAG 44:4	[*]C(=O)OCC(COC([*])=O)OC([*])=O	743.15038		chebi:17855		formula	C47H82O6
chebi:74710				Phe-beta-Ala		C12H16N2O3	DJOQXEVNENIIIV-JTQLQIEISA-N	L-phenylalanyl-beta-alanine	L-Phe-beta-Ala	phenylalanyl-beta-alanine	236.26700	N[C@@H](Cc1ccccc1)C(=O)NCCC(O)=O	InChI=1S/C12H16N2O3/c13-10(8-9-4-2-1-3-5-9)12(17)14-7-6-11(15)16/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16)/t10-/m0/s1		chebi:46761		reaxys	5958709;	;formula	C12H16N2O3
chebi:123931				1-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C29H42N4O5	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CNC	526.669	HNFJEPMYRFFBAZ-XAYSYOTPSA-N	InChI=1S/C29H42N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,34H,8-10,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21-,22-,27-/m1/s1		chebi:24995		lincs	LSM-35373;	;formula	C29H42N4O5
chebi:124858				1-(4-fluorophenyl)-3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		InChI=1S/C24H31FN4O6S/c1-15-12-29(16(2)14-30)23(31)19-6-5-7-20(22(19)35-21(15)13-28(3)36(4,33)34)27-24(32)26-18-10-8-17(25)9-11-18/h5-11,15-16,21,30H,12-14H2,1-4H3,(H2,26,27,32)/t15-,16+,21-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	C24H31FN4O6S	522.592	PTVJBQHWSNOHDS-MRUHUIDDSA-N				lincs	LSM-36300;	;formula	C24H31FN4O6S
chebi:92586				4-bromo-2-(1-piperazinyl)thiazole		InChI=1S/C7H10BrN3S/c8-6-5-12-7(10-6)11-3-1-9-2-4-11/h5,9H,1-4H2	C1CN(CCN1)C2=NC(=CS2)Br	248.144	CSONQEZENAVGRM-UHFFFAOYSA-N	C7H10BrN3S				lincs	LSM-2733;	;formula	C7H10BrN3S
chebi:104752				N-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		IDICBOGPMQOFGC-FBIDWWCOSA-N	C35H44N4O6	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4	InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26-,32-/m0/s1	616.748		chebi:24995		lincs	LSM-16115;	;formula	C35H44N4O6
chebi:131957				(5E)-tetradecenoyl-L-carnitine		(5E)-tetradec-5-enoyl-L-carnitine	InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h12-13,19H,5-11,14-18H2,1-4H3/b13-12+/t19-/m1/s1	(3R)-3-{[(5E)-tetradec-5-enoyl]oxy}-4-(trimethylazaniumyl)butanoate	NNCBVXBBLABOCB-JXOMPUQVSA-N	C21H39NO4	(5E)-tetradecenoylcarnitine	(5E)-tetradecenoyl-R-carnitine	369.539	O(C(=O)CCC/C=C/CCCCCCCC)[C@H](CC([O-])=O)C[N+](C)(C)C		chebi:85449		pmid	15466478;	;formula	C21H39NO4
chebi:89264				PG(18:0/18:3(9Z,12Z,15Z))		1-Stearoyl-2-a-linolenoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(36:3)	1-Stearoyl-2-alpha-linolenoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(18:0/18:3w3)	Phosphatidylglycerol(18:0/18:3)	GPG(18:0/18:3w3)	773.030	NWLZWBTUOZAKQE-MWIPVWBPSA-N	GPG(18:0/18:3)	GPG(36:3)	GPG(18:0/18:3n3)	PG(36:3)	PG(18:0/18:3n3)	C42H77O10P	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	PG(18:0/18:3)	PG(18:0/18:3w3)	InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,39-40,43-44H,3-5,7,9-11,13,15-17,19,21-38H2,1-2H3,(H,47,48)/b8-6-,14-12-,20-18-/t39-,40+/m0/s1	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid	1-Octadecanoyl-2-(9Z,12Z,15Z-octadeatrienoyl)-sn-glycero-3-phospho-(1'-glycerol)	Phosphatidylglycerol(18:0/18:3n3)		chebi:17517		hmdb	HMDB10607;	;pmid	20671299;	;formula	C42H77O10P
chebi:109690				3-[[2-[1,3-benzodioxol-5-yl(ethyl)amino]-1-oxoethyl]amino]-5-chloro-1H-indole-2-carboxylic acid methyl ester		CCN(CC(=O)NC1=C(NC2=C1C=C(C=C2)Cl)C(=O)OC)C3=CC4=C(C=C3)OCO4	C21H20ClN3O5	429.854	InChI=1S/C21H20ClN3O5/c1-3-25(13-5-7-16-17(9-13)30-11-29-16)10-18(26)24-19-14-8-12(22)4-6-15(14)23-20(19)21(27)28-2/h4-9,23H,3,10-11H2,1-2H3,(H,24,26)	JBAHTOFBDDWQRM-UHFFFAOYSA-N		chebi:46867		lincs	LSM-21118;	;formula	C21H20ClN3O5
chebi:81479				N1,N5,N10-Triferuloyl spermidine		KMJWIBDYGUTEFB-WLJYFSRTSA-N	673.75200	InChI=1S/C37H43N3O9/c1-47-32-23-26(7-13-29(32)41)10-16-35(44)38-19-4-5-21-40(37(46)18-12-28-9-15-31(43)34(25-28)49-3)22-6-20-39-36(45)17-11-27-8-14-30(42)33(24-27)48-2/h7-18,23-25,41-43H,4-6,19-22H2,1-3H3,(H,38,44)(H,39,45)/b16-10+,17-11+,18-12+	C37H43N3O9	COc1cc(\\C=C\\C(=O)NCCCCN(CCCNC(=O)\\C=C\\c2ccc(O)c(OC)c2)C(=O)\\C=C\\c2ccc(O)c(OC)c2)ccc1O		chebi:24689		kegg	C18071;	;formula	C37H43N3O9
chebi:105006				(2S)-3-(1H-indol-3-yl)-2-[[2-[(4-methyl-6-oxo-3-benzo[c][1]benzopyranyl)oxy]-1-oxoethyl]amino]propanoic acid		InChI=1S/C27H22N2O6/c1-15-23(11-10-19-18-7-2-3-8-20(18)27(33)35-25(15)19)34-14-24(30)29-22(26(31)32)12-16-13-28-21-9-5-4-6-17(16)21/h2-11,13,22,28H,12,14H2,1H3,(H,29,30)(H,31,32)/t22-/m0/s1	KPSVCBXPHRRKCB-QFIPXVFZSA-N	470.474	CC1=C(C=CC2=C1OC(=O)C3=CC=CC=C23)OCC(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O	C27H22N2O6		chebi:21644		lincs	LSM-16369;	;formula	C27H22N2O6
chebi:121133				4-amino-N5-[1-(2-furanyl)-2-(3-methylbutylamino)-2-oxoethyl]-N5-(2-methoxyphenyl)isothiazole-3,5-dicarboxamide		485.558	JXXGCRJADXYTNC-UHFFFAOYSA-N	InChI=1S/C23H27N5O5S/c1-13(2)10-11-26-22(30)19(16-9-6-12-33-16)28(14-7-4-5-8-15(14)32-3)23(31)20-17(24)18(21(25)29)27-34-20/h4-9,12-13,19H,10-11,24H2,1-3H3,(H2,25,29)(H,26,30)	CC(C)CCNC(=O)C(C1=CC=CO1)N(C2=CC=CC=C2OC)C(=O)C3=C(C(=NS3)C(=O)N)N	C23H27N5O5S				lincs	LSM-32576;	;formula	C23H27N5O5S
chebi:118184				3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		InChI=1S/C19H23FN2O5/c20-14-3-1-2-13(10-14)19(25)21-16-5-4-15(27-17(16)12-23)11-18(24)22-6-8-26-9-7-22/h1-5,10,15-17,23H,6-9,11-12H2,(H,21,25)/t15-,16+,17+/m1/s1	SVHHNONGWSEYCY-IKGGRYGDSA-N	C19H23FN2O5	C1COCCN1C(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	378.395				lincs	LSM-29633;	;formula	C19H23FN2O5
chebi:102175				(2S,3S,3aR,9bR)-1-[cyclopropyl(oxo)methyl]-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-pyridin-4-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		498.574	OYSHQHUZVWGKJD-LJCOXQHRSA-N	C1CC1C(=O)N2[C@@H]3[C@@H](CN4C3=CC=C(C4=O)C5=CC=CC=C5)[C@@H]([C@H]2C(=O)NCCC6=CC=NC=C6)CO	InChI=1S/C29H30N4O4/c34-17-23-22-16-32-24(9-8-21(29(32)37)19-4-2-1-3-5-19)25(22)33(28(36)20-6-7-20)26(23)27(35)31-15-12-18-10-13-30-14-11-18/h1-5,8-11,13-14,20,22-23,25-26,34H,6-7,12,15-17H2,(H,31,35)/t22-,23-,25+,26-/m0/s1	C29H30N4O4				lincs	LSM-13533;	;formula	C29H30N4O4
chebi:88799				(E)-Calamene		InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3	CC(C)C1CCC(C)C=2C=CC(C)=CC12	1,6-dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene	1,6-dimethyl-4-isopropyltetralin	1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene	202.336	C15H22	PGTJIOWQJWHTJJ-UHFFFAOYSA-N				cas	1406-50-4;	;hmdb	HMDB59910;	;pmid	24023812;	;formula	C15H22
chebi:53484				3-O-(N-acetyl-D-glucosaminyl)-N-acetyl-D-galactosaminitol		AKLNVEONUQARCW-NKENICJASA-N	2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactitol	HPG-Beta2-N3	CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO	InChI=1S/C16H30N2O11/c1-6(22)17-8(3-19)15(12(25)9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h8-16,19-21,24-27H,3-5H2,1-2H3,(H,17,22)(H,18,23)/t8-,9+,10+,11+,12-,13+,14+,15+,16?/m0/s1	426.41620	C16H30N2O11	2-acetamido-3-O-(2-acetamido-2-deoxy-D-glucopyranosyl)-2-deoxy-D-galactitol		chebi:19555		pmid	2817893;	;formula	C16H30N2O11
chebi:67387				Melanoxin, (-)-		COc1ccc(cc1O)[C@H]1Oc2cc(OC)c(O)cc2[C@@H]1C	InChI=1S/C17H18O5/c1-9-11-7-13(19)16(21-3)8-15(11)22-17(9)10-4-5-14(20-2)12(18)6-10/h4-9,17-19H,1-3H3/t9-,17-/m0/s1	(2S,3S)-2-(3-Hydroxy-4-methoxyphenyl)-6-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-ol	C17H18O5	AHLYGBUCWDHKBC-XYZCENFISA-N	302.32180				pmid	21488654;	;formula	C17H18O5
chebi:120725				3-(1,3-benzothiazol-2-ylthio)-N-[(4-methoxyphenyl)methylideneamino]propanamide		InChI=1S/C18H17N3O2S2/c1-23-14-8-6-13(7-9-14)12-19-21-17(22)10-11-24-18-20-15-4-2-3-5-16(15)25-18/h2-9,12H,10-11H2,1H3,(H,21,22)	C18H17N3O2S2	COC1=CC=C(C=C1)C=NNC(=O)CCSC2=NC3=CC=CC=C3S2	371.479	FZIHFQUVDBUZSG-UHFFFAOYSA-N				lincs	LSM-32167;	;formula	C18H17N3O2S2
chebi:95477				2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-phenylphenyl)methyl]acetamide		DRCDGYYITPZHEH-VUSUJWAUSA-N	InChI=1S/C35H35N3O5S/c1-38-30-15-14-27(19-33(39)36-21-23-9-11-25(12-10-23)24-6-3-2-4-7-24)43-32(30)22-42-31-16-13-26(18-29(31)35(38)41)37-34(40)20-28-8-5-17-44-28/h2-13,16-18,27,30,32H,14-15,19-22H2,1H3,(H,36,39)(H,37,40)/t27-,30-,32+/m1/s1	609.737	C35H35N3O5S	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6				lincs	LSM-6856;	;formula	C35H35N3O5S
chebi:105034				2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)-N-(1-phenylethyl)acetamide		C18H19N3O2	CC(C1=CC=CC=C1)NC(=O)CC2C(=O)NC3=CC=CC=C3N2	309.363	InChI=1S/C18H19N3O2/c1-12(13-7-3-2-4-8-13)19-17(22)11-16-18(23)21-15-10-6-5-9-14(15)20-16/h2-10,12,16,20H,11H2,1H3,(H,19,22)(H,21,23)	BBXMKLXKJDMVCH-UHFFFAOYSA-N		chebi:22475		lincs	LSM-16397;	;formula	C18H19N3O2
chebi:98174				(2S,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile		387.475	C24H25N3O2	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@@H]3C#N)C(=O)CC4=CC=NC=C4)CO	InChI=1S/C24H25N3O2/c25-15-21-24(20-8-6-19(7-9-20)18-4-2-1-3-5-18)22(16-28)27(21)23(29)14-17-10-12-26-13-11-17/h4,6-13,21-22,24,28H,1-3,5,14,16H2/t21-,22+,24-/m1/s1	GMLMGXOKFZUTJK-AOHZBQACSA-N				lincs	LSM-9553;	;formula	C24H25N3O2
chebi:112139				N-[(4R,7R,8R)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		471.565	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC(=CC=C3)F	InChI=1S/C26H34FN3O4/c1-17-13-30(14-20-7-6-8-21(27)11-20)18(2)16-34-24-10-9-22(28-19(3)31)12-23(24)26(32)29(4)15-25(17)33-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)/t17-,18-,25+/m1/s1	C26H34FN3O4	AQYOFVQGYZLVTG-GAKIBJFNSA-N		chebi:24995		lincs	LSM-23551;	;formula	C26H34FN3O4
chebi:96390				N-[[(2R,3R)-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyrazinecarboxamide		InChI=1S/C26H28FN5O4/c1-16-13-32(17(2)15-33)25(34)20-10-18(19-6-4-5-7-21(19)27)11-30-24(20)36-23(16)14-31(3)26(35)22-12-28-8-9-29-22/h4-12,16-17,23,33H,13-15H2,1-3H3/t16-,17-,23+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@H](C)CO	493.531	C26H28FN5O4	YCBIAWRDDHRJGU-QZMQVMSPSA-N				lincs	LSM-7769;	;formula	C26H28FN5O4
chebi:42556				2-[4-(\{(S)-1-[((S)-2-\{[(RS)-3,3,3-trifluoro-1-isopropyl-2-oxopropyl]aminocarbonyl\}pyrrolidin-1-yl)carbonyl]-2-methylpropyl\}aminocarbonyl)benzoylamino]acetic acid		N-({4-[(carboxymethyl)carbamoyl]phenyl}carbonyl)-L-valyl-N-[(1S)-3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl]-L-prolinamide	[H]OC(=O)C([H])([H])N([H])C(=O)c1c([H])c([H])c(c([H])c1[H])C(=O)N([H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)C(F)(F)F)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]	InChI=1S/C26H33F3N4O7/c1-13(2)19(21(36)26(27,28)29)31-24(39)17-6-5-11-33(17)25(40)20(14(3)4)32-23(38)16-9-7-15(8-10-16)22(37)30-12-18(34)35/h7-10,13-14,17,19-20H,5-6,11-12H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/t17-,19-,20-/m0/s1	2-[4-[[(S)-1-[[(S)-2-[[(RS)-3,3,3-TRIFLUORO-1-ISOPROPYL-2-OXOPROPYL]AMINOCARBONYL]PYRROLIDIN-1-YL-]CARBONYL]-2-METHYLPROPYL]AMINOCARBONYL]BENZOYLAMINO]ACETIC ACID	570.55819	C26H33F3N4O7	MRTSIBBMOWLRPY-IHPCNDPISA-N		chebi:22702		pdbechem	FR1;	;formula	C26H33F3N4O7
chebi:70355				Eriocatisin A		BYVWPVXIWCZURJ-PVXVYBLXSA-N	19-acetoxy-14beta,15beta-dihydroxy-7-oxo-entatis-16-ene	InChI=1S/C22H32O5/c1-12-14-8-16-21(4)7-5-6-20(3,11-27-13(2)23)15(21)10-18(25)22(16,19(12)26)17(24)9-14/h14-17,19,24,26H,1,5-11H2,2-4H3/t14-,15-,16+,17-,19-,20+,21-,22+/m1/s1	376.48650	[H][C@]12CC(=O)[C@@]34[C@H](O)C[C@@H](C[C@@]3([H])[C@]1(C)CCC[C@@]2(C)COC(C)=O)C(=C)[C@H]4O	C22H32O5				pmid	20949916;	;formula	C22H32O5
chebi:15901		chebi:19360	chebi:12078	chebi:1999	chebi:42107	chebi:20511	chebi:921		5,6-dihydrouracil		5,6-dihydrouracil	5,6-Dihydro-2,4-dihydroxypyrimidine	O=C1CCNC(=O)N1	Hydrouracil	Dihydrouracil	2,4(1H,3H)-Pyrimidinedione, dihydro-	5,6-Dihydrouracil	C4H6N2O2	Dihydrouracile	DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE	114.10272	dihydropyrimidine-2,4(1H,3H)-dione	Dihydro-2,4(1H,3H)-pyrimidinedione	OIVLITBTBDPEFK-UHFFFAOYSA-N	InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)	2,4-Dioxotetrahydropyrimidine				wikipedia	Dihydrouracil;	;cas	504-07-4;	;pdbechem	DUC;	;kegg	C00429;	;hmdb	HMDB00076;	;formula	C4H6N2O2;	;beilstein	112496	1851498;	;metacyc	DI-H-URACIL;	;pmid	20926004	18619742	15724255	22770225;	;reaxys	112496
chebi:39357				2,6-dinitrophenol		JCRIDWXIBSEOEG-UHFFFAOYSA-N	dinitro-2,6-phenol	C6H4N2O5	2,6-DNP	2,6-dinitrophenol	Oc1c(cccc1[N+]([O-])=O)[N+]([O-])=O	184.10640	beta-dinitrophenol	InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H	o-dinitrophenol		chebi:39352		beilstein	1913410;	;cas	573-56-8;	;gmelin	102230;	;formula	C6H4N2O5
chebi:2996				Batatasin I		InChI=1S/C17H16O4/c1-19-12-6-11-5-4-10-7-15(20-2)14(18)9-13(10)17(11)16(8-12)21-3/h4-9,18H,1-3H3	2,5,7-Trimethoxyphenanthren-3-ol	284.307	COc1cc(OC)c2c(ccc3cc(OC)c(O)cc23)c1	C17H16O4	Batatasin I	KGYHMWVRKYFQQR-UHFFFAOYSA-N		chebi:25962		cas	51415-00-0;	;kegg	C10246;	;knapsack	C00000325;	;formula	C17H16O4
chebi:8459				promazine		promazinum	N-(3-Dimethylaminopropyl)phenothiazine	InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3	CN(C)CCCN1c2ccccc2Sc2ccccc12	Promazine	N-Dimethylamino-1-methylethyl thiodiphenylamine	10-(3-(Dimethylamino)propyl)phenothiazine	promazina	promazine	N,N-dimethyl-3-(10H-phenothiazin-10-yl)propan-1-amine	284.42018	C17H20N2S	ZGUGWUXLJSTTMA-UHFFFAOYSA-N		chebi:32876		wikipedia	Promazine;	;cas	58-40-2;	;lincs	LSM-2137;	;kegg	D08430	C07379;	;hmdb	HMDB14564;	;formula	C17H20N2S;	;patent	US2519886;	;beilstein	244925;	;drugbank	DB00420;	;pmid	18423639	1650428	20825390	19306624;	;reaxys	244925
chebi:126422				(2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-2-thiazolyl)-2-azetidinecarbonitrile		YWUOOJZCEOJKLU-KMDXXIMOSA-N	C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C4=NC(=CS4)C5=CC=CC=C5)CO	C25H23N3OS	413.537	InChI=1S/C25H23N3OS/c26-14-22-24(20-12-10-18(11-13-20)17-6-4-5-7-17)23(15-29)28(22)25-27-21(16-30-25)19-8-2-1-3-9-19/h1-3,6,8-13,16,22-24,29H,4-5,7,15H2/t22-,23-,24+/m0/s1				lincs	LSM-37987;	;formula	C25H23N3OS
chebi:122505				N-[(4R,7S,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C	C26H39N3O5	InChI=1S/C26H39N3O5/c1-6-7-24(30)27-20-10-11-22-21(13-20)26(32)28(4)15-23(33-5)17(2)14-29(18(3)16-34-22)25(31)12-19-8-9-19/h10-11,13,17-19,23H,6-9,12,14-16H2,1-5H3,(H,27,30)/t17-,18+,23-/m0/s1	MQBPYFVBIBWVKN-IXFSTUDKSA-N	473.606		chebi:24995		lincs	LSM-33948;	;formula	C26H39N3O5
chebi:39285				chloropicrin		[O-][N+](=O)C(Cl)(Cl)Cl	trichloro(nitro)methane	Chlorpikrin	164.37500	1,1,1-trichloronitromethane	Cl3CNO2	trichloronitromethane	chloropicrin	CCl3NO2	LFHISGNCFUNFFM-UHFFFAOYSA-N	Trichlornitromethan	InChI=1S/CCl3NO2/c2-1(3,4)5(6)7				wikipedia	Chloropicrin;	;pesticides	chloropicrin;	;kegg	C18445;	;formula	CCl3NO2;	;gmelin	240197;	;cas	76-06-2;	;beilstein	1756135;	;pmid	19287772	2920227	24475954	18207489	25279758	23958081	22516760	24548678	25531174	24618853	3605008;	;reaxys	1756135
chebi:106523				1-(3-chlorophenyl)-3-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33ClN4O4	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C	489.008	InChI=1S/C25H33ClN4O4/c1-16-13-29(3)17(2)15-34-22-10-9-20(12-21(22)24(31)30(4)14-23(16)33-5)28-25(32)27-19-8-6-7-18(26)11-19/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17-,23-/m0/s1	BTNLJZNTSQHFEG-QQMNAOGKSA-N		chebi:24995		lincs	LSM-17881;	;formula	C25H33ClN4O4
chebi:10506				dTDP-4-amino-4,6-dideoxy-5-C-methyl-L-mannose		dTDP-4-amino-4,6-dideoxy-5-C-methyl-L-mannose	AWPOZYVMSZJRAL-JPIQNSJLSA-N	C17H29N3O14P2	561.372	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3OC(C)(C)[C@@H](N)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	InChI=1S/C17H29N3O14P2/c1-7-5-20(16(25)19-14(7)24)10-4-8(21)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(23)11(22)13(18)17(2,3)32-15/h5,8-13,15,21-23H,4,6,18H2,1-3H3,(H,26,27)(H,28,29)(H,19,24,25)/t8-,9+,10+,11-,12+,13-,15+/m0/s1				kegg	C11461;	;formula	C17H29N3O14P2
chebi:27977		chebi:4847	chebi:23954		erythronolide B		Erythronolide B	(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-4,6,7,12-tetrahydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione	C21H38O7	Erythronolid B	InChI=1S/C21H38O7/c1-8-15-11(3)17(23)12(4)16(22)10(2)9-21(7,27)19(25)13(5)18(24)14(6)20(26)28-15/h10-15,17-19,23-25,27H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,17+,18+,19-,21-/m1/s1	erythronolide B	402.52222	CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C	12-deoxyerythronolide A	ZFBRGCCVTUPRFQ-HWRKYNCUSA-N		chebi:23955		beilstein	1354077;	;cas	3225-82-9;	;kegg	C06635;	;formula	C21H38O7
chebi:29403				tetrasulfide(2-)		128.26400	IKRMQEUTISXXQP-UHFFFAOYSA-L	[S-]SS[S-]	[S4](2-)	tetrasulfanediide	S4	[SSSS](2-)	InChI=1S/H2S4/c1-3-4-2/h1-2H/p-2	tetrasulfide(2-)		chebi:33414		gmelin	25836;	;formula	S4
chebi:115569				4-(2-oxazolo[4,5-b]pyridinyl)aniline		C1=CC2=C(N=C1)N=C(O2)C3=CC=C(C=C3)N	211.220	IQYADSABMIDDAV-UHFFFAOYSA-N	C12H9N3O	InChI=1S/C12H9N3O/c13-9-5-3-8(4-6-9)12-15-11-10(16-12)2-1-7-14-11/h1-7H,13H2				lincs	LSM-27026;	;formula	C12H9N3O
chebi:107686				2-(4-tert-butylphenyl)sulfinyl-4,6-dimethyl-3-thieno[2,3-b]pyridinamine		C19H22N2OS2	InChI=1S/C19H22N2OS2/c1-11-10-12(2)21-17-15(11)16(20)18(23-17)24(22)14-8-6-13(7-9-14)19(3,4)5/h6-10H,20H2,1-5H3	JMTHDMQJJDFLCY-UHFFFAOYSA-N	CC1=CC(=NC2=C1C(=C(S2)S(=O)C3=CC=C(C=C3)C(C)(C)C)N)C	358.524				lincs	LSM-19065;	;formula	C19H22N2OS2
chebi:40012				5-[2-(but-3-en-1-yloxy)-5-(1-hydroxyvinyl)pyridin-3-yl]-3-ethyl-2-(1-ethylazetidin-3-yl)-1,2,6,7a-tetrahydro-7H-pyrazolo[4,3-d]pyrimidin-7-one		5-[2-(but-3-en-1-yloxy)-5-(1-hydroxyethenyl)pyridin-3-yl]-3-ethyl-2-(1-ethylazetidin-3-yl)-7-oxo-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-2-ium	C23H29N6O3	437.51500	5-[2-(but-3-en-1-yloxy)-5-(1-hydroxyvinyl)pyridin-3-yl]-3-ethyl-2-(1-ethylazetidin-3-yl)-1,2,6,7a-tetrahydro-7H-pyrazolo[4,3-d]pyrimidin-7-one	[H]OC(=C([H])[H])c1c([H])nc(OC([H])([H])C([H])([H])C([H])=C([H])[H])c(c1[H])-c1nc2c([n+](n([H])c2c(=O)n1[H])C1([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])[H]	InChI=1S/C23H28N6O3/c1-5-8-9-32-23-17(10-15(11-24-23)14(4)30)21-25-19-18(6-2)29(16-12-28(7-3)13-16)27-20(19)22(31)26-21/h5,10-11,16H,1,4,6-9,12-13H2,2-3H3,(H2,25,26,30,31)/p+1	XQNNCUVRTZCFFZ-UHFFFAOYSA-O				pdbechem	3P4;	;formula	C23H29N6O3
chebi:109063				N-(3-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-3-piperidinecarboxamide		InChI=1S/C21H26N2O5S/c1-3-28-19-8-4-7-17(14-19)22-21(24)16-6-5-13-23(15-16)29(25,26)20-11-9-18(27-2)10-12-20/h4,7-12,14,16H,3,5-6,13,15H2,1-2H3,(H,22,24)	C21H26N2O5S	CCOC1=CC=CC(=C1)NC(=O)C2CCCN(C2)S(=O)(=O)C3=CC=C(C=C3)OC	RYSRHJSDUGVEOP-UHFFFAOYSA-N	418.508		chebi:35358		lincs	LSM-20461;	;formula	C21H26N2O5S
chebi:81938				captafol		Difolatan	2-[(1,1,2,2-tetrachloroethyl)sulfanyl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione	Kenofol	C10H9Cl4NO2S	Sanspor	3a,4,7,7a-tetrahydro-N-(1,1,2,2-tetrachloroethanesulphenyl)phthalimide	Terrazol	3a,4,7,7a-tetrahydro-2-[(1,1,2,2-tetrachloroethyl)thio]-1H-isoindole-1,3(2H)-dione	N-(1,1,2,2-tetrachloroethylthio)-Delta(4)-tetrahydrophthalimide	1,2,3,6-tetrahydro-N-(1,1,2,2-tetrachloroethylthio)phthalimide	Haipen	InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2	(tetrachloroethylthio)tetrahydrophthalimide	Folcid	Merpafol	JHRWWRDRBPCWTF-UHFFFAOYSA-N	ClC(Cl)C(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O	Captaspor	349.06100	Difosan	N-[(1,1,2,2-tetrachloroethyl)sulfenyl]-4-cyclohexene-1,2-dicarboximide	N-1,1,2,2-tetrachloroethylmercapto-4-cyclohexene-1,2-carboximide		chebi:87198		wikipedia	Captafol;	;pesticides	captafol;	;kegg	C18754;	;hmdb	HMDB31669;	;formula	C10H9Cl4NO2S;	;cas	2425-06-1;	;patent	BE633205;	;pmid	21822319	8426061	1842583	159800;	;reaxys	1543712	234872
chebi:111611				1-[[(2S,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		InChI=1S/C29H36N4O4/c1-19-16-33(20(2)18-34)28(35)23-13-9-15-25(31(3)4)27(23)37-26(19)17-32(5)29(36)30-24-14-8-11-21-10-6-7-12-22(21)24/h6-15,19-20,26,34H,16-18H2,1-5H3,(H,30,36)/t19-,20-,26-/m1/s1	C29H36N4O4	QINKYHPKCUNNMN-XMERXJNXSA-N	504.622	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO				lincs	LSM-23025;	;formula	C29H36N4O4
chebi:70503				4,6-secoangustilobinal A		C20H22N2O4	354.39970	[H][C@]12CCNC[C@]1(OC[C@@]2(C(=O)OC)c1[nH]c2ccccc2c1C=O)C=C	NYHDCCXVPFWHFN-DBVUQKKJSA-N	InChI=1S/C20H22N2O4/c1-3-19-11-21-9-8-16(19)20(12-26-19,18(24)25-2)17-14(10-23)13-6-4-5-7-15(13)22-17/h3-7,10,16,21-22H,1,8-9,11-12H2,2H3/t16-,19+,20-/m0/s1				pmid	21043460;	;formula	C20H22N2O4
chebi:33042				pentafluorochromate(1-)		pentafluoridochromate(1-)	[CrF5](-)	InChI=1S/Cr.5FH/h;5*1H/q+4;;;;;/p-5	AXHPSPXOYYVYPY-UHFFFAOYSA-I	pentafluoridochromate(IV)	F[Cr-](F)(F)(F)F	CrF5	146.98812				gmelin	1064199;	;molbase	474;	;formula	CrF5
chebi:90058				DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:1(11Z)/0:0)		Diacylglycerol	DG(20:5w3/20:1w9)	Diglyceride	DG(20:5n3/20:1n9)	Diacylglycerol(20:5n3/20:1n9)	669.030	DAG(20:5/20:1)	DAG(40:6)	1-Eicosapentaenoyl-2-eicosenoyl-sn-glycerol	O(C[C@](CO)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])C(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	HPTHPDWEVHVEGM-GJSVQJKPSA-N	Diacylglycerol(20:5/20:1)	DG(20:5/20:1)	Diacylglycerol(40:6)	InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,29,31,41,44H,3-4,6,8-10,12,14-16,21-22,24,26-28,30,32-40H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,25-23-,31-29-/t41-/m0/s1	DAG(20:5w3/20:1w9)	Diacylglycerol(20:5w3/20:1w9)	C43H72O5	DG(40:6)	DAG(20:5n3/20:1n9)	(2S)-3-hydroxy-2-[(11Z)-icos-11-enoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate		chebi:18035		hmdb	HMDB07572;	;pmid	20671299;	;formula	C43H72O5
chebi:48615				2,3-dimethylnaphthalene		2,3-DMN	156.22368	Cc1cc2ccccc2cc1C	InChI=1S/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3	WWGUMAYGTYQSGA-UHFFFAOYSA-N	Guajen	2,3-dimethylnaphthalene	C12H12				cas	581-40-8;	;formula	C12H12;	;beilstein	1852621;	;patent	EP1852409;	;pmid	11494104	19212594	21218222;	;reaxys	1852621
chebi:29132				N-acetyl-1,4-benzoquinone imine		C8H7NO2	N-Acetyl-4-benzoquinoneimine	N-acetyl-p-benzoquinone imine	Acetimidoquinone	149.14672	URNSECGXFRDEDC-UHFFFAOYSA-N	InChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3	4-Acetylimino-2,5-cyclohexadien-1-one	CC(=O)N=C1C=CC(=O)C=C1	N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide		chebi:50193	chebi:55378		beilstein	2435621;	;cas	50700-49-7;	;formula	C8H7NO2
chebi:68258				14-hydroxyplatensic acid		3-[(1S,4aS,5R,6R,7S,9S,9aR)-5-hydroxy-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoic acid	InChI=1S/C17H22O5/c1-15(5-4-12(19)20)11(18)3-6-17-8-9-7-10(13(15)17)22-16(9,2)14(17)21/h3,6,9-10,13-14,21H,4-5,7-8H2,1-2H3,(H,19,20)/t9-,10+,13+,14+,15-,16-,17-/m1/s1	306.35360	TVMUTJRGKLRTET-IOXDDUNPSA-N	C17H22O5	[H][C@]12C[C@]3([H])O[C@@]1(C)[C@H](O)[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(O)=O)[C@]31[H]		chebi:3992	chebi:37407	chebi:35681	chebi:25384		pmid	21214253;	;formula	C17H22O5
chebi:130307				(2S,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		ONQMEPPIAFCLFG-ZYLNGJIFSA-N	InChI=1S/C27H35FN4O3/c1-19-15-32(20(2)18-33)27(34)24-13-22(7-6-12-30(3)4)14-29-26(24)35-25(19)17-31(5)16-21-8-10-23(28)11-9-21/h8-11,13-14,19-20,25,33H,12,15-18H2,1-5H3/t19-,20-,25+/m0/s1	482.591	C27H35FN4O3	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)F)[C@@H](C)CO				lincs	LSM-41856;	;formula	C27H35FN4O3
chebi:50610				DD-dityrosine		360.36128	InChI=1S/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26)/t13-,14-/m1/s1	C18H20N2O6	OQALFHMKVSJFRR-ZIAGYGMSSA-N	3,3'-di-D-tyrosine	N[C@H](Cc1ccc(O)c(c1)-c1cc(C[C@@H](N)C(O)=O)ccc1O)C(O)=O	(2R,2'R)-3,3'-(6,6'-dihydroxybiphenyl-3,3'-diyl)bis(2-aminopropanoic acid)		chebi:50607		beilstein	4912451;	;formula	C18H20N2O6
chebi:110136				N-[[(4R,5R)-8-(3-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)F)O[C@H]1CN(C)C(=O)C4CC4)[C@@H](C)CO	InChI=1S/C25H31FN2O5S/c1-16-13-28(17(2)15-29)34(31,32)24-10-9-20(19-5-4-6-21(26)11-19)12-22(24)33-23(16)14-27(3)25(30)18-7-8-18/h4-6,9-12,16-18,23,29H,7-8,13-15H2,1-3H3/t16-,17+,23+/m1/s1	SBQRHQGOZJVRTE-DGGJZMOXSA-N	490.589	C25H31FN2O5S				lincs	LSM-21563;	;formula	C25H31FN2O5S
chebi:119565				1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@@H](C)CO	ZMKYSZODYJXXSG-YHGPEZAFSA-N	C30H37N3O7S	583.698	InChI=1S/C30H37N3O7S/c1-20-17-33(21(2)19-34)41(36,37)29-14-13-22(25-11-6-7-12-26(25)39-5)15-27(29)40-28(20)18-32(3)30(35)31-23-9-8-10-24(16-23)38-4/h6-16,20-21,28,34H,17-19H2,1-5H3,(H,31,35)/t20-,21-,28+/m0/s1				lincs	LSM-31012;	;formula	C30H37N3O7S
chebi:131529				pyridoxal hydrochloride		C1(O)=C(C)N=CC(CO)=C1C([H])=O.Cl	4-formyl-3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-1-ium chloride	C8H10ClNO3	Pyridoxal HCl	3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde, hydrochloride	FCHXJFJNDJXENQ-UHFFFAOYSA-N	203.623	2-Methyl-3-hydroxy-4-formyl-5-hydroxymethylpyridine hydrochloride	Vitamin B6 hydrochloride	3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde hydrochloride	InChI=1S/C8H9NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,4,10,12H,3H2,1H3;1H				wikipedia	Pyridoxal;	;cas	65-22-5;	;reaxys	3656994;	;formula	C8H10ClNO3;	;pmid	26196932
chebi:57297				ent-kaur-16-en-19-oate		[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C([O-])=O)C(=C)C4	C20H29O2	InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14-,15+,16+,18-,19-,20-/m1/s1	301.44310	ent-kaur-16-en-19-oate	NIKHGUQULKYIGE-OTCXFQBHSA-M		chebi:35757		beilstein	7141541;	;metacyc	CPD1F-132;	;formula	C20H29O2
chebi:110278				2-[(1S,3S,4aS,9aR)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		C22H26N2O6S	FIBNIYVZMCRVDE-DKWQAAHISA-N	InChI=1S/C22H26N2O6S/c1-24(2)21(26)12-15-11-18-17-10-14(23-31(27,28)16-6-4-3-5-7-16)8-9-19(17)30-22(18)20(13-25)29-15/h3-10,15,18,20,22-23,25H,11-13H2,1-2H3/t15-,18-,20-,22+/m0/s1	446.519	CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4		chebi:35358		lincs	LSM-21727;	;formula	C22H26N2O6S
chebi:98595				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide		ISBRQPNQXSURAN-YBUCPTJXSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	InChI=1S/C28H34N2O6/c1-17(18-5-3-2-4-6-18)29-26(32)15-21-14-23-22-13-20(30-28(33)19-9-11-34-12-10-19)7-8-24(22)36-27(23)25(16-31)35-21/h2-8,13,17,19,21,23,25,27,31H,9-12,14-16H2,1H3,(H,29,32)(H,30,33)/t17-,21-,23-,25-,27+/m0/s1	C28H34N2O6	494.580				lincs	LSM-9974;	;formula	C28H34N2O6
chebi:17236		chebi:19653	chebi:11599	chebi:1168		2-hydroxy-6-oxohexa-2,4-dienoic acid		2-Hydroxymuconic semialdehyde	InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)	[H]C(=O)C([H])=C([H])C([H])=C(O)C(O)=O	2-hydroxy-6-oxohexa-2,4-dienoic acid	2-hydroxymuconic semialdehyde	C6H6O4	142.10940	KGLCZTRXNNGESL-UHFFFAOYSA-N	2-Hydroxymuconate semialdehyde		chebi:79020	chebi:38436		cas	3270-98-2;	;um-bbd_compid	c0107;	;kegg	C00682;	;formula	C6H6O4
chebi:60933				(E)-4-(trimethylammonio)but-2-enoyl-CoA(3-)		crotonobetainyl-coenzyme A trianion	crotonobetainyl-CoA	crotonobetainyl-CoA trianion	InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-3/b7-6+/t17-,21-,22-,23+,27-/m1/s1	crotonobetainyl-CoA(3-)	889.67900	(E)-4-(trimethylammonio)but-2-enoyl-CoA trianion	WAUPBDVHJXXZGW-HXPULJKESA-K	crotonobetainyl-coenzyme A(3-)	C28H44N8O17P3S	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C[N+](C)(C)C				formula	C28H44N8O17P3S
chebi:15716		chebi:11317	chebi:741	chebi:19139		12-hydroxydihydrochelirubine		12-Hydroxydihydrochelirubine	12-Hydroxychelirubine	379.36282	LEHAJESKGINQOW-UHFFFAOYSA-N	5-methoxy-13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-7-ol	12-hydroxydihydrochelirubine	COc1cc2OCOc2c2CN(C)c3c(cc(O)c4cc5OCOc5cc34)-c12	C21H17NO6	InChI=1S/C21H17NO6/c1-22-7-13-19(17(24-2)6-18-21(13)28-9-27-18)12-3-14(23)10-4-15-16(26-8-25-15)5-11(10)20(12)22/h3-6,23H,7-9H2,1-2H3				cas	131984-77-5;	;kegg	C05193;	;knapsack	C00027673;	;formula	C21H17NO6
chebi:85487				3-(trimethylsilyl)propionic acid		3-(trimethylsilyl)propanoic acid	146.25970	3-trimethylsilylpropanoic acid	3-trimethylsilylpropionic acid	TMSP	C[Si](C)(C)CCC(O)=O	TSP	InChI=1S/C6H14O2Si/c1-9(2,3)5-4-6(7)8/h4-5H2,1-3H3,(H,7,8)	NONFLFDSOSZQHR-UHFFFAOYSA-N	C6H14O2Si		chebi:25384		wikipedia	Trimethylsilyl_propanoic_acid;	;cas	5683-30-7;	;reaxys	1747261;	;formula	C6H14O2Si
chebi:85602				N-carbamoyl-D-amino acid(1-)		N-carbamoyl-D-amino acid	NC(=O)N[C@H]([*])C([O-])=O	C3H4N2O3R		chebi:59876		metacyc	N-Carbamoyl-D-Amino-Acids;	;formula	C3H4N2O3R
chebi:132269				(3E)-octenoyl-CoA		(3E)-octenoyl-coenzyme A	891.717	[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C/C=C/CCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	CSCVMTFVEARIET-WQIYAIRVSA-N	C29H48N7O17P3S	trans-3-octenoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(3E)-oct-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h7-8,16-18,22-24,28,39-40H,4-6,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b8-7+/t18-,22-,23-,24+,28-/m1/s1	trans-oct-3-enoyl-coenzyme A	trans-oct-3-enoyl-CoA		chebi:61907	chebi:51006		pmid	11781327	3651405	8845370	2177462;	;formula	C29H48N7O17P3S;	;reaxys	11165745
chebi:101682				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-[(1-methyl-4-imidazolyl)sulfonyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester		403.452	InChI=1S/C16H25N3O7S/c1-18-7-15(17-10-18)27(22,23)19-6-11(20)8-25-9-14-13(19)4-3-12(26-14)5-16(21)24-2/h7,10-14,20H,3-6,8-9H2,1-2H3/t11-,12-,13+,14-/m0/s1	HDTRYUIMSWCRLO-FQUUOJAGSA-N	C16H25N3O7S	CN1C=C(N=C1)S(=O)(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)OC)O		chebi:38307		lincs	LSM-13045;	;formula	C16H25N3O7S
chebi:72652				7,2'-dihydroxy-4'-methoxyisoflavan-4-ylium cation		271.28790	C16H15O4	7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate	COc1ccc([C@@H]2COc3cc(O)ccc3[CH+]2)c(O)c1	ARMRBXDQWFIXGW-NSHDSACASA-O	InChI=1S/C16H14O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-8,11H,9H2,1H3,(H-,17,18)/p+1/t11-/m0/s1				formula	C16H15O4
chebi:130784				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C25H33Cl2N3O5S	558.520	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	InChI=1S/C25H33Cl2N3O5S/c1-16-12-30(17(2)15-31)25(32)11-19-10-20(28-36(4,33)34)6-8-23(19)35-24(16)14-29(3)13-18-5-7-21(26)22(27)9-18/h5-10,16-17,24,28,31H,11-15H2,1-4H3/t16-,17+,24-/m1/s1	VHEBRLFBVVIGEB-XVTZWQNCSA-N		chebi:35358		lincs	LSM-42333;	;formula	C25H33Cl2N3O5S
chebi:74428				(19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA		(19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-coenzyme A	NQJHFQKOXOKOME-QHRZQZEYSA-N	19cis,22cis,25cis,28cis,31cis-tetratriacontapentaenoyl-CoA	InChI=1S/C55H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,42-44,48-50,54,65-66H,4,7,10,13,16,19-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/b6-5-,9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1	19cis,22cis,25cis,28cis,31cis-tetratriacontapentaenoyl-coenzyme A	C55H92N7O17P3S	C34:5(omega-3)-CoA	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	1248.34200		chebi:61910	chebi:51006		formula	C55H92N7O17P3S
chebi:116810				2'-deoxycytidine-thymidine dimer		469.447	5-amino-1,8-bis(2-deoxy-beta-D-erythro-pentofuranosyl)-4a-methyl-1,4a,4b,8,8a,8b-hexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,4,7(3H)-trione	InChI=1S/C19H27N5O9/c1-19-12-13(23(17(30)21-15(12)20)10-2-6(27)8(4-25)32-10)14(19)24(18(31)22-16(19)29)11-3-7(28)9(5-26)33-11/h6-14,25-28H,2-5H2,1H3,(H2,20,21,30)(H,22,29,31)/t6-,7-,8+,9+,10+,11+,12?,13?,14?,19?/m0/s1	RLQGXMDNSAWICR-KJHCXILBSA-N	2'-deoxycytidine-thymidine	C19H27N5O9	C12C(C3(C1N(C(NC3=O)=O)[C@@H]4O[C@@H]([C@H](C4)O)CO)C)C(=NC(N2[C@@H]5O[C@@H]([C@H](C5)O)CO)=O)N				pmid	22817898;	;formula	C19H27N5O9
chebi:114638				1,2-dihydroacenaphthylen-5-yl-[1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl]methanone		C25H26N2O	CC1=NC(=CC=C1)CN2CCCC(C2)C(=O)C3=C4C=CC=C5C4=C(CC5)C=C3	InChI=1S/C25H26N2O/c1-17-5-2-8-21(26-17)16-27-14-4-7-20(15-27)25(28)23-13-12-19-11-10-18-6-3-9-22(23)24(18)19/h2-3,5-6,8-9,12-13,20H,4,7,10-11,14-16H2,1H3	370.488	DESFKVDNHFKWMY-UHFFFAOYSA-N				lincs	LSM-26100;	;formula	C25H26N2O
chebi:118347				1-[(2R,3S,6S)-6-[2-(4-cyclohexyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(3,4-dichlorophenyl)urea		C1CCC(CC1)C2=CN(N=N2)CC[C@@H]3CC[C@@H]([C@@H](O3)CO)NC(=O)NC4=CC(=C(C=C4)Cl)Cl	UESSXGKYQCVSOE-XJABCFGWSA-N	496.431	InChI=1S/C23H31Cl2N5O3/c24-18-8-6-16(12-19(18)25)26-23(32)27-20-9-7-17(33-22(20)14-31)10-11-30-13-21(28-29-30)15-4-2-1-3-5-15/h6,8,12-13,15,17,20,22,31H,1-5,7,9-11,14H2,(H2,26,27,32)/t17-,20-,22-/m0/s1	C23H31Cl2N5O3				lincs	LSM-29796;	;formula	C23H31Cl2N5O3
chebi:71128				N-tetracosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		XFXQJBXEGBQOBE-JLFUZDGRSA-N	InChI=1S/C47H93NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-42(51)48-39(37-56-47-46(55)45(54)44(53)41(36-49)57-47)43(52)40(50)34-31-28-25-23-22-24-27-30-33-38(2)3/h38-41,43-47,49-50,52-55H,4-37H2,1-3H3,(H,48,51)/t39-,40+,41+,43-,44+,45-,46+,47+/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	816.24260	C47H93NO9	1-O-beta-D-glucosyl-4-hydroxy-15-methyl-N-tetracosanoylhexadecasphinganine		chebi:70814		formula	C47H93NO9
chebi:47058				beta-phenyl-D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide		C27H27Cl2N3O2	InChI=1S/C27H27Cl2N3O2/c28-21-13-14-22(29)20(16-21)17-31-26(33)23-12-7-15-32(23)27(34)25(30)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,23-25H,7,12,15,17,30H2,(H,31,33)/t23-,25+/m0/s1	[H]N([H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])C([H])([H])c1c([H])c(Cl)c([H])c([H])c1Cl)C([H])(c1c([H])c([H])c([H])c([H])c1[H])c1c([H])c([H])c([H])c([H])c1[H]	496.42770	1-(2-AMINO-3,3-DIPHENYL-PROPIONYL)-PYRROLIDINE-3-CARBOXYLIC ACID 2,5-DICHLORO-BENZYLAMIDE	beta-phenyl-D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide	VTUWWZYFAXSACB-UKILVPOCSA-N		chebi:46770		pdbechem	176;	;formula	C27H27Cl2N3O2
chebi:76158				ibufenac		ibufenacum	ibufenaco	C12H16O2	InChI=1S/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)	192.25420	Dytransin	(4-isobutylphenyl)acetic acid	4-(2-Methylpropyl)benzeneacetic acid	(p-Isobutylphenyl)acetic acid	CYWFCPPBTWOZSF-UHFFFAOYSA-N	CC(C)Cc1ccc(CC(O)=O)cc1	Ibunac	[4-(2-methylpropyl)phenyl]acetic acid	4-Isobutylphenylacetic acid	ibufenac		chebi:25384		kegg	D01963;	;formula	C12H16O2;	;cas	1553-60-2;	;patent	US4391814	WO2010013279	US2008014272	US2011212904;	;pmid	21128314	5657238	16456879	9061203	2585272	5752436	5329891	5748163	3215965	1479559	7587932	5807207	687781;	;reaxys	2046683
chebi:99363				2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide		C1=CC=C(C=C1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)CC3=CN=CC=C3	XLYDKAUYLYXOHP-OTWHNJEPSA-N	C21H23N3O4	InChI=1S/C21H23N3O4/c25-14-19-18(24-20(26)11-15-5-4-10-22-13-15)9-8-17(28-19)12-21(27)23-16-6-2-1-3-7-16/h1-10,13,17-19,25H,11-12,14H2,(H,23,27)(H,24,26)/t17-,18+,19-/m0/s1	381.426		chebi:13248		lincs	LSM-10742;	;formula	C21H23N3O4
chebi:72368				phosphatidylserine 31:1(1-)		PS(31:1)	phosphatidylserine(31:1)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS 31:1	C37H69NO10P	718.9220		chebi:57262		formula	C37H69NO10P
chebi:120004				3-[[3-[(4-acetamidophenyl)sulfonylamino]-1,4-dihydroquinoxalin-2-yl]imino]-6-oxo-1-cyclohexa-1,4-dienecarboxylic acid		CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=C(NC3=CC=CC=C3N2)N=C4C=CC(=O)C(=C4)C(=O)O	493.494	YFJHIZHKUHHKRV-UHFFFAOYSA-N	InChI=1S/C23H19N5O6S/c1-13(29)24-14-6-9-16(10-7-14)35(33,34)28-22-21(26-18-4-2-3-5-19(18)27-22)25-15-8-11-20(30)17(12-15)23(31)32/h2-12,26-28H,1H3,(H,24,29)(H,31,32)	C23H19N5O6S				lincs	LSM-31447;	;formula	C23H19N5O6S
chebi:103186				2-[(1S,3R,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		C1CCC(CC1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	497.560	GAKFIKLLFOVZGV-ODQDCYGBSA-N	InChI=1S/C27H32FN3O5/c28-21-8-4-5-9-22(21)31-27(34)30-17-10-11-23-19(12-17)20-13-18(35-24(15-32)26(20)36-23)14-25(33)29-16-6-2-1-3-7-16/h4-5,8-12,16,18,20,24,26,32H,1-3,6-7,13-15H2,(H,29,33)(H2,30,31,34)/t18-,20-,24+,26+/m1/s1	C27H32FN3O5				lincs	LSM-14531;	;formula	C27H32FN3O5
chebi:108961				[2-(5-methyl-2-thiophenyl)-4-quinolinyl]-(1-pyrrolidinyl)methanone		FOPCJACNGCGECH-UHFFFAOYSA-N	322.426	CC1=CC=C(S1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CCCC4	C19H18N2OS	InChI=1S/C19H18N2OS/c1-13-8-9-18(23-13)17-12-15(19(22)21-10-4-5-11-21)14-6-2-3-7-16(14)20-17/h2-3,6-9,12H,4-5,10-11H2,1H3				lincs	LSM-20359;	;formula	C19H18N2OS
chebi:100735				1-[(5S,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea		InChI=1S/C26H33FN4O5/c1-16-13-31(18(3)32)17(2)15-36-23-12-21(29-26(34)28-20-8-6-7-19(27)11-20)9-10-22(23)25(33)30(4)14-24(16)35-5/h6-12,16-17,24H,13-15H2,1-5H3,(H2,28,29,34)/t16-,17+,24+/m0/s1	C26H33FN4O5	MGTDWSJKTZULMI-OBWXTZQISA-N	500.563	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C		chebi:24995		lincs	LSM-12109;	;formula	C26H33FN4O5
chebi:132548				H2N-NLFQVVHNSYNRPAYSP-N-[2-(\{5-[(2-\{[alpha-L-Rhap-(1->3)-beta-D-Glcp]oxy\}ethyl)sulfinyl]pentanoyl\}[2-(4-amino-4-oxobutanamido)ethyl]amino)ethyl]-G-NH2		ZRKBCAVBEOIKSR-WIOSXGCMSA-N	C(C(=O)N)[C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@@H](CC(=O)N)C(=O)N[C@H](C(N[C@H](C(N[C@@H](CC(=O)N)C(N[C@H](C(=O)N1[C@@H](CCC1)C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N2[C@H](C(=O)NCC(NCCN(CCNC(CCC(N)=O)=O)C(CCCCS(=O)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)=O)=O)CCC2)=O)CO)=O)CC5=CC=C(C=C5)O)=O)C)CCCNC(N)=N)=O)=O)CC6=CC=C(C=C6)O)=O)CO)=O)CC=7N=CNC7)C(C)C)=O)C(C)C)=O)CCC(=O)N)=O)CC=8C=CC=CC8)=O)CC(C)C)=O)N	L-asparaginyl-L-leucyl-L-phenylalanyl-L-glutaminyl-L-valyl-L-valyl-L-histidyl-L-asparaginyl-L-seryl-L-tyrosyl-L-asparaginyl-L-arginyl-L-prolyl-L-alanyl-L-tyrosyl-L-seryl-L-prolyl-N-[2-({5-[(2-{[alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranosyl]oxy}ethyl)sulfinyl]pentanoyl}[2-(4-amino-4-oxobutanamido)ethyl]amino)ethyl]glycinamide	Asn-Leu-Phe-Gln-Val-Val-His-Asn-Ser-Tyr-Asn-Arg-Pro-Ala-Tyr-Ser-Pro-N-[2-({5-[(2-{[alpha-L-Rha-(1->3)-beta-D-Glc]oxy}ethyl)sulfinyl]pentanoyl}[2-(4-amino-4-oxobutanamido)ethyl]amino)ethyl]glycinamide	InChI=1S/C120H183N31O40S/c1-59(2)45-73(139-102(171)70(121)50-87(124)159)104(173)140-75(46-64-17-10-9-11-18-64)105(174)136-71(31-32-85(122)157)103(172)147-94(61(5)6)115(184)148-93(60(3)4)114(183)144-77(49-67-53-129-58-134-67)108(177)143-79(52-89(126)161)110(179)145-80(55-152)111(180)141-76(48-66-25-29-69(156)30-26-66)106(175)142-78(51-88(125)160)109(178)137-72(19-14-35-132-120(127)128)116(185)151-39-16-21-83(151)113(182)135-62(7)101(170)138-74(47-65-23-27-68(155)28-24-65)107(176)146-81(56-153)117(186)150-38-15-20-82(150)112(181)133-54-91(163)131-37-41-149(40-36-130-90(162)34-33-86(123)158)92(164)22-12-13-43-192(187)44-42-188-118-99(169)100(96(166)84(57-154)190-118)191-119-98(168)97(167)95(165)63(8)189-119/h9-11,17-18,23-30,53,58-63,70-84,93-100,118-119,152-156,165-169H,12-16,19-22,31-52,54-57,121H2,1-8H3,(H2,122,157)(H2,123,158)(H2,124,159)(H2,125,160)(H2,126,161)(H,129,134)(H,130,162)(H,131,163)(H,133,181)(H,135,182)(H,136,174)(H,137,178)(H,138,170)(H,139,171)(H,140,173)(H,141,180)(H,142,175)(H,143,177)(H,144,183)(H,145,179)(H,146,176)(H,147,172)(H,148,184)(H4,127,128,132)/t62-,63-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84+,93-,94-,95-,96+,97+,98+,99+,100-,118+,119-,192?/m0/s1	L-asparaginyl-L-leucyl-L-phenylalanyl-L-glutaminyl-L-valyl-L-valyl-L-histidyl-L-asparaginyl-L-seryl-L-tyrosyl-L-asparaginyl-L-arginyl-L-prolyl-L-alanyl-L-tyrosyl-L-seryl-L-prolyl-N-[2-({5-[(2-{[6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranosyl]oxy}ethyl)sulfinyl]pentanoyl}[2-(4-amino-4-oxobutanamido)ethyl]amino)ethyl]glycinamide	Asn-Leu-Phe-Gln-Val-Val-His-Asn-Ser-Tyr-Asn-Arg-Pro-Ala-Tyr-Ser-Pro-N-[2-({5-[(2-{[alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranosyl]oxy}ethyl)sulfinyl]pentanoyl}[2-(4-amino-4-oxobutanamido)ethyl]amino)ethyl]glycinamide	C120H183N31O40S	2731.992				pmid	27091615;	;formula	C120H183N31O40S
chebi:65871				eucalyptal C		InChI=1S/C28H36O6/c1-14(2)11-20-21-24(32)18(12-29)23(31)19(13-30)25(21)34-26-22-17(15(3)4)8-7-16(5)28(22,33)10-9-27(20,26)6/h12-14,20,22,26,31-33H,5,7-11H2,1-4,6H3/t20-,22+,26+,27-,28-/m1/s1	[H][C@@]12Oc3c(C=O)c(O)c(C=O)c(O)c3[C@@H](CC(C)C)[C@@]1(C)CC[C@@]1(O)C(=C)CCC(=C(C)C)[C@@]21[H]	LLCSUGKJCVVJBS-LQEBHLGXSA-N	C28H36O6	468.58180	(4aS,6aR,7S,12aS,12bS)-4a,8,10-trihydroxy-6a-methyl-4-methylidene-7-(2-methylpropyl)-1-(propan-2-ylidene)-2,3,4,4a,5,6,6a,7,12a,12b-decahydro-1H-benzo[c]xanthene-9,11-dicarbaldehyde		chebi:37407	chebi:22698	chebi:26878		reaxys	15778335;	;formula	C28H36O6;	;pmid	18020353
chebi:75376		chebi:73093		1-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)		1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)CO	PG(16:0/0:0)	InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/t20-,21+/m0/s1	BVJSKAUUFXBDOB-LEWJYISDSA-N	(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropyl palmitate	484.56110	C22H45O9P		chebi:64845		reaxys	15462938;	;formula	C22H45O9P;	;lipid_maps_instance	LMGP04050008
chebi:62179				[3)-alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->]n		[3)-alpha-D-rhamnopyranosyl-(1->3)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->]n	[3)-alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->]n	C18H30O12	438.42360	[3)-alpha-D-Rha-(1->3)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->]n				pmid	10559159;	;formula	C18H30O12
chebi:107478				2-[3-(1-benzotriazolylmethyl)-4-methoxyphenyl]-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one		InChI=1S/C29H25N5O3/c1-36-22-14-12-21(13-15-22)34-28(30-24-8-4-3-7-23(24)29(34)35)19-11-16-27(37-2)20(17-19)18-33-26-10-6-5-9-25(26)31-32-33/h3-17,28,30H,18H2,1-2H3	C29H25N5O3	COC1=CC=C(C=C1)N2C(NC3=CC=CC=C3C2=O)C4=CC(=C(C=C4)OC)CN5C6=CC=CC=C6N=N5	DPVFHMWNLCQOKP-UHFFFAOYSA-N	491.542				lincs	LSM-18833;	;formula	C29H25N5O3
chebi:83967				bufadienolides				chebi:18946	chebi:26766		pmid	24503198;	;formula	
chebi:128823				1-[(3R,9S,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		LLOVLPOCPYEDRT-BEAGFIRGSA-N	731.301	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl	InChI=1S/C36H47ClN4O8S/c1-24-21-41(25(2)23-42)35(43)32-20-29(39-36(44)38-28-11-14-30(47-5)15-12-28)13-18-33(32)49-26(3)8-6-7-19-48-34(24)22-40(4)50(45,46)31-16-9-27(37)10-17-31/h9-18,20,24-26,34,42H,6-8,19,21-23H2,1-5H3,(H2,38,39,44)/t24-,25-,26+,34+/m0/s1	C36H47ClN4O8S		chebi:24995		lincs	LSM-40375;	;formula	C36H47ClN4O8S
chebi:58803				7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate		(7alpha,12alpha)-7,12-dihydroxy-3-oxochol-4-en-24-oate	403.53170	InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/p-1/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O	C24H35O5	7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate	ZZUMXQCSMJCDDC-DFQOQHGMSA-M		chebi:50160	chebi:29067		formula	C24H35O5
chebi:110117				1-[[(4S,5S)-8-(2-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		C25H34FN3O5S	CCCNC(=O)N(C)C[C@@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=CC=C3F)[C@@H](C)CO)C	InChI=1S/C25H34FN3O5S/c1-5-12-27-25(31)28(4)15-23-17(2)14-29(18(3)16-30)35(32,33)24-11-10-19(13-22(24)34-23)20-8-6-7-9-21(20)26/h6-11,13,17-18,23,30H,5,12,14-16H2,1-4H3,(H,27,31)/t17-,18-,23+/m0/s1	507.620	YZGVRROAGSWMNC-IUKKYPGJSA-N				lincs	LSM-21544;	;formula	C25H34FN3O5S
chebi:30707				hexafluoromolybdate(1-)		ZHVMTDDDFMGERE-UHFFFAOYSA-H	F6Mo	hexafluoridomolybdate(V)	InChI=1S/6FH.Mo/h6*1H;/q;;;;;;+5/p-6	hexafluoridomolybdate(1-)	[MoF6](-)	209.93042	F[Mo-](F)(F)(F)(F)F				gmelin	68804;	;molbase	1512;	;formula	F6Mo
chebi:84118				ganglioside GM3		(2S,3R,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enoylamino]octadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	PFJKOHUKELZMLE-VEUXDRLPSA-N	InChI=1S/C65H118N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(75)67-46(47(72)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-83-62-57(79)56(78)59(51(43-70)85-62)86-63-58(80)61(55(77)50(42-69)84-63)88-65(64(81)82)40-48(73)53(66-45(3)71)60(87-65)54(76)49(74)41-68/h18-19,36,38,46-51,53-63,68-70,72-74,76-80H,4-17,20-35,37,39-44H2,1-3H3,(H,66,71)(H,67,75)(H,81,82)/b19-18-,38-36+/t46-,47+,48-,49+,50+,51+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63-,65-/m0/s1	G(M3) ganglioside	C65H118N2O21	monosialodihexosylganglioside	GM3	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-N-(15Z)-tetracos-15-enoylsphingosine	NANA-Gal-Glc-ceramide	monosialoganglioside GM3	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-N-cis-tetracos-15-enoylsphingosine	1263.63320	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC		chebi:36544	chebi:15681		pmid	24362891;	;formula	C65H118N2O21
chebi:127426				(8R,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		WYTFSBUXHVGTCT-HPUNYJORSA-N	C30H32N4O3	InChI=1S/C30H32N4O3/c1-37-28-10-3-2-9-25(28)32-30(36)33-15-4-5-16-34-26(19-33)29(27(34)20-35)23-13-11-22(12-14-23)24-8-6-7-21(17-24)18-31/h2-3,6-14,17,26-27,29,35H,4-5,15-16,19-20H2,1H3,(H,32,36)/t26-,27-,29+/m0/s1	496.601	COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N		chebi:18379		lincs	LSM-38984;	;formula	C30H32N4O3
chebi:32226				Timepidium bromide		C17H22NOS2.Br	Timepidium bromide	Timepidium bromide anhydrous	QTSXMEPZSHLZFF-UHFFFAOYSA-M	InChI=1S/C17H22NOS2.BrH/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16;/h4-9,14H,10-12H2,1-3H3;1H/q+1;/p-1	[Br-].COC1CC(C[N+](C)(C)C1)=C(c1cccs1)c1cccs1	400.399				cas	35035-05-3;	;kegg	C12768;	;formula	C17H22NOS2.Br
chebi:91596				3-amino-2-(4-chlorophenyl)-1-propanesulfonic acid		C1=CC(=CC=C1C(CN)CS(=O)(=O)O)Cl	C9H12ClNO3S	249.716	JYLNVJYYQQXNEK-UHFFFAOYSA-N	InChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14)				lincs	LSM-1402;	;formula	C9H12ClNO3S
chebi:55437		chebi:84534		2-demethylmenaquinol		(C5H8)n.C10H8O2	2-demethylmenaquinols	0.0	a 2-demethylmenaquinol	demethylmenaquinols				kegg	C19847;	;metacyc	Demethylmenaquinols;	;formula	(C5H8)n.C10H8O2
chebi:89608				Cervonoyl ethanolamide		CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(OCCO)=O	DHEA	372.542	2-hydroxyethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	InChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)27-23-22-25/h3-4,6-7,9-10,12-13,15-16,18-19,25H,2,5,8,11,14,17,20-23H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-	8,11,14-Eicosatrienoylethanolamide	CXWASNUDKUTFPQ-KUBAVDMBSA-N	N-(8Z,11Z,14Z-Icosatrienoyl)-ethanolamide	C24H36O3		chebi:35748		hmdb	HMDB13627;	;pmid	12560208	21359215	11997249	12692337	12056855;	;formula	C24H36O3
chebi:115600				N-[4-[(2-furanylmethylamino)-sulfanylidenemethyl]phenyl]acetamide		CC(=O)NC1=CC=C(C=C1)C(=S)NCC2=CC=CO2	274.340	InChI=1S/C14H14N2O2S/c1-10(17)16-12-6-4-11(5-7-12)14(19)15-9-13-3-2-8-18-13/h2-8H,9H2,1H3,(H,15,19)(H,16,17)	VRLBEDQEHFAPQY-UHFFFAOYSA-N	C14H14N2O2S		chebi:13248	chebi:22160		lincs	LSM-27057;	;formula	C14H14N2O2S
chebi:40681				(4S)-2-(3-methoxyphenyl)-4-(methylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide		C14H17N3O5S3	[H]N([H])S(=O)(=O)c1sc2c(c1[H])[C@]([H])(N([H])C([H])([H])[H])C([H])([H])N(c1c([H])c([H])c([H])c(OC([H])([H])[H])c1[H])S2(=O)=O	InChI=1S/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m1/s1	RMOXCYSVWCHXII-GFCCVEGCSA-N	(4S)-2-(3-methoxyphenyl)-4-(methylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide	(S)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE	403.50000		chebi:35358		pdbechem	AL7;	;formula	C14H17N3O5S3
chebi:120329				2-[(2S,5S,6R)-5-[[anilino(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetic acid		BUQXSKBONOCLOA-AVGNSLFASA-N	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)O)CO)NC(=O)NC2=CC=CC=C2	308.330	InChI=1S/C15H20N2O5/c18-9-13-12(7-6-11(22-13)8-14(19)20)17-15(21)16-10-4-2-1-3-5-10/h1-5,11-13,18H,6-9H2,(H,19,20)(H2,16,17,21)/t11-,12-,13-/m0/s1	C15H20N2O5				lincs	LSM-31772;	;formula	C15H20N2O5
chebi:57713				3-(2-carboxylatoethenyl)-cis,cis-muconate(3-)		(2Z,5Z)-4-(carboxylatomethylidene)hepta-2,5-dienedioate	InChI=1S/C9H8O6/c10-7(11)3-1-6(5-9(14)15)2-4-8(12)13/h1-5H,(H,10,11)(H,12,13)(H,14,15)/p-3/b3-1-,4-2-	[O-]C(=O)\\C=C/C(=CC([O-])=O)/C=C\\C([O-])=O	3-(2-carboxylatoethenyl)-cis,cis-muconate trianion	C9H5O6	209.13240	WKDXBDTUVVLFQV-CCAGOZQPSA-K		chebi:27092		formula	C9H5O6
chebi:98678				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-1-phenylmethanesulfonamide		InChI=1S/C24H30N4O5S/c1-32-21-9-5-8-19(14-21)23-15-28(27-25-23)13-12-20-10-11-22(24(16-29)33-20)26-34(30,31)17-18-6-3-2-4-7-18/h2-9,14-15,20,22,24,26,29H,10-13,16-17H2,1H3/t20-,22-,24-/m1/s1	486.586	LQIYJTVMCFCXBS-KIFXHHALSA-N	C24H30N4O5S	COC1=CC=CC(=C1)C2=CN(N=N2)CC[C@H]3CC[C@H]([C@H](O3)CO)NS(=O)(=O)CC4=CC=CC=C4				lincs	LSM-10057;	;formula	C24H30N4O5S
chebi:49249				beta-bisabolene		XZRVRYFILCSYSP-UHFFFAOYSA-N	CC(C)=CCCC(=C)C1CCC(C)=CC1	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3	1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene	beta-Bisabolen	bisabola-4,7(11),10(15)-triene	C15H24	204.35106		chebi:49235		beilstein	2044624;	;hmdb	HMDB35992;	;pmid	23678435	23833899	22164802;	;formula	C15H24;	;reaxys	2044624
chebi:49862		chebi:30683	chebi:49861		ruthenium(3+)		BPEVHDGLPIIAGH-UHFFFAOYSA-N	ruthenium(3+) ion	Ru	[Ru+3]	101.07000	ruthenium(3+)	Ruthenium, ion (Ru3+)	Ru(3+)	InChI=1S/Ru/q+3	ruthenium(III) cation	RUTHENIUM ION				cas	22541-88-4;	;pdbechem	RU;	;gmelin	40123;	;formula	101.07000	Ru
chebi:40875				[2-(3-dibenzo[b,d]furan-4-ylphenyl)-1-hydroxyethane-1,1-diyl]bis(phosphonic acid)		BYVXAUZOTGITQZ-UHFFFAOYSA-N	InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)	[H]OC(C([H])([H])c1c([H])c([H])c([H])c(c1[H])-c1c([H])c([H])c([H])c2c1oc1c([H])c([H])c([H])c([H])c21)(P(=O)(O[H])O[H])P(=O)(O[H])O[H]	[2-(3-dibenzo[b,d]furan-4-ylphenyl)-1-hydroxyethane-1,1-diyl]bis(phosphonic acid)	[2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-ETHYL]-PHOSPHONIC ACID	C20H18O8P2	448.29964				pdbechem	B29;	;formula	C20H18O8P2
chebi:73224				allyl isothiocyanate		3-isothiocyanatoprop-1-ene	ZOJBYZNEUISWFT-UHFFFAOYSA-N	InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2	99.15400	Allylsenfoel	Senf oel	volatile mustard oil	2-propenyl isothiocyanate	isothiocyanic acid allyl ester	3-isothiocyanato-1-propene	volatile oil of mustard	allyl isosulfocyanate	oil of mustard	allyl mustard oil	isothiocyanate d'allyle	AIT	AITC	C4H5NS	oleum sinapis	C=CCN=C=S				wikipedia	Allyl_isothiocyanate;	;kegg	D02818	C19317;	;hmdb	HMDB05843;	;formula	C4H5NS;	;cas	57-06-7;	;pmid	23535540	23757176	23212023	21237300	22131350	20174640	22104119	22265303	23470258	23072699	22093285	23008020	21711355;	;reaxys	773748
chebi:34084				1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycerol 3-(2-trimethylaminoethylphosphonate)		C42H83NO7P	745.086	InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)50-40(39-49-51(46,47)37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1/b21-20-	FZBQJTJKBOUFOT-MRCUWXFGSA-O	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)CC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC		chebi:27980		kegg	C13876;	;formula	C42H83NO7P
chebi:105127				2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] ester		InChI=1S/C19H16BrNO6/c1-25-16-7-6-12(8-13(16)20)15(22)11-26-18(23)9-21-10-19(24)27-17-5-3-2-4-14(17)21/h2-8H,9-11H2,1H3	OUCMMMUWSKLBRL-UHFFFAOYSA-N	434.238	C19H16BrNO6	COC1=C(C=C(C=C1)C(=O)COC(=O)CN2CC(=O)OC3=CC=CC=C32)Br		chebi:46874		lincs	LSM-16490;	;formula	C19H16BrNO6
chebi:127083				N,N-dimethyl-3-[4-[(1R,5S)-6-(phenylmethyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzamide		C27H29N3O3S	SRXNJNIQTKAFIS-IQCGEYIDSA-N	InChI=1S/C27H29N3O3S/c1-29(2)27(31)23-10-6-9-22(15-23)20-11-13-21(14-12-20)26-24-16-28-17-25(26)30(24)34(32,33)18-19-7-4-3-5-8-19/h3-15,24-26,28H,16-18H2,1-2H3/t24-,25+,26?	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4S(=O)(=O)CC5=CC=CC=C5	475.605				lincs	LSM-38646;	;formula	C27H29N3O3S
chebi:123591				2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[(3-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-pyrimidinylmethyl)acetamide		C21H25N5O5	COC1=CC=CC(=C1)NC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=NC=NC=C3	427.455	IZDDEQQHNYWURQ-CEXWTWQISA-N	InChI=1S/C21H25N5O5/c1-30-16-4-2-3-14(9-16)25-21(29)26-18-6-5-17(31-19(18)12-27)10-20(28)23-11-15-7-8-22-13-24-15/h2-9,13,17-19,27H,10-12H2,1H3,(H,23,28)(H2,25,26,29)/t17-,18+,19-/m1/s1				lincs	LSM-35033;	;formula	C21H25N5O5
chebi:2164				6-acetamido-3-aminohexanoic acid		6-acetamido-3-aminohexanoic acid	N(6)-acetyl-beta-lysine	6-Acetamido-3-aminohexanoate	188.22432	MBZWIPOSTWTKSV-UHFFFAOYSA-N	InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)	CC(=O)NCCCC(N)CC(O)=O	C8H16N2O3		chebi:33706	chebi:22160		kegg	C03846;	;metacyc	3-AMINO-6-ACETAMIDOHEXANOATE;	;formula	C8H16N2O3
chebi:34672				Descinolone acetonide		BSHYASCHOGHGHW-PIQRJGQMSA-N	CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C	418.499	21-Deoxytriamcinoline acetonide	Descinolone acetonide	9-Fluoro-11beta-hydroxy-16alpha,17-(isopropylidenedioxy)pregna-1,4-diene-3,20-dione	InChI=1S/C24H31FO5/c1-13(26)24-19(29-20(2,3)30-24)11-17-16-7-6-14-10-15(27)8-9-21(14,4)23(16,25)18(28)12-22(17,24)5/h8-10,16-19,28H,6-7,11-12H2,1-5H3/t16-,17-,18-,19+,21-,22-,23-,24+/m0/s1	C24H31FO5				cas	2135-14-0;	;kegg	D03691	C14653;	;formula	C24H31FO5
chebi:69847				cyperusol C		(1R,4R,4aR,7R,8aR)-7-Isopropenyl-1,4a-dimethyldecahydro-1,4-naphthalenediol	C15H26O2	LGKGTMWCBFNQHP-KJWHEZOQSA-N	InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,14-,15-/m1/s1	[H][C@@]12C[C@@H](CC[C@@]1(C)[C@H](O)CC[C@@]2(C)O)C(C)=C	238.36570				pmid	21561060;	;formula	C15H26O2
chebi:102808				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-phenylmethanesulfonamide		C24H33N3O5S	475.603	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C	ITUDOLAPOXZKHG-IUKKYPGJSA-N	InChI=1S/C24H33N3O5S/c1-17-13-25-18(2)15-32-22-11-10-20(12-21(22)24(28)27(3)14-23(17)31-4)26-33(29,30)16-19-8-6-5-7-9-19/h5-12,17-18,23,25-26H,13-16H2,1-4H3/t17-,18-,23+/m0/s1		chebi:24995		lincs	LSM-14154;	;formula	C24H33N3O5S
chebi:74725				5-methylcytidine 5'-monophosphate		C10H16N3O8P	Cc1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)nc1N	5-methylcytidylic acid	NJQONZSFUKNYOY-JXOAFFINSA-N	5-methylcytidine 5'-phosphate	5-methyl-CMP	InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1	337.22310		chebi:39457		cas	3590-36-1;	;drugbank	DB01995;	;pdbechem	5MC;	;pmid	4815287;	;formula	C10H16N3O8P
chebi:86628				G b G OH		InChI=1S/C18H22O6/c1-11-4-7-14(16(8-11)23-3)24-17(10-19)18(21)12-5-6-13(20)15(9-12)22-2/h4-9,17-21H,10H2,1-3H3	334.141638424	C18H22O6	CC=1C=CC(=C(C1)OC)OC(CO)C(C=2C=CC(=C(C2)OC)O)O	YSTMZRWSODWPJQ-UHFFFAOYSA-N				formula	C18H22O6
chebi:28834		chebi:1687	chebi:23616	chebi:42317		deoxycholic acid		392.57200	[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2	3alpha,12alpha-Dihydroxy-5beta-cholanic acid	7alpha-deoxycholic acid	C24H40O4	(3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oic acid	InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1	(3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID	Desoxycholsaeure	3alpha,12alpha-dihydroxy-5beta-cholan-24-oic acid	KXGVEGMKQFWNSR-LLQZFEROSA-N	desoxycholic acid	Deoxycholic acid		chebi:23775	chebi:3098		cas	83-44-3;	;lincs	LSM-5529;	;kegg	C04483;	;formula	C24H40O4;	;gmelin	670078;	;lipid_maps_instance	LMST04010040;	;beilstein	3219882;	;drugbank	DB03619;	;pdbechem	DXC;	;knapsack	C00030117
chebi:76641				(2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA		C41H64N7O17P3S	(2E,8Z,11Z,14Z,17Z)-eicosapentaenoyl-coenzyme A	(2E,8Z,11Z,14Z,17Z)-eicosapentaenoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,8Z,11Z,14Z,17Z)-icosa-2,8,11,14,17-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-coenzyme A	1051.97000	InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,20-21,28-30,34-36,40,51-52H,4,7,10,13,16-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-,15-14-,21-20+/t30-,34-,35-,36+,40-/m1/s1	PTROMSLVPFEIQJ-QPYOYMCKSA-N		chebi:33184	chebi:51006		formula	C41H64N7O17P3S
chebi:130106				4-[(3aS,4S,9bR)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		C27H33N3O3	CN1[C@@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CC=C(C=C4)C(=O)N(C)C)C(=O)C5CCC5)CO	UVWXPOHQQITWBC-NQHRYMMQSA-N	447.570	InChI=1S/C27H33N3O3/c1-28(2)26(32)19-9-7-17(8-10-19)20-11-12-23-22(15-20)25-21(24(16-31)29(23)3)13-14-30(25)27(33)18-5-4-6-18/h7-12,15,18,21,24-25,31H,4-6,13-14,16H2,1-3H3/t21-,24-,25-/m1/s1				lincs	LSM-41656;	;formula	C27H33N3O3
chebi:16463		chebi:12608	chebi:7314	chebi:21764		N-methylethanolamine phosphate		C3H10NO4P	CNCCOP(O)(O)=O	2-(methylamino)ethyl dihydrogen phosphate	N-Methylethanolamine phosphate	155.08960	HZDCAHRLLXEQFY-UHFFFAOYSA-N	InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)				kegg	C01210;	;formula	C3H10NO4P
chebi:69267				Herdmanine B		InChI=1S/C22H23N5O6/c23-22(24)25-9-1-2-17(20(30)31)27-19(29)12-3-6-14(7-4-12)33-21(32)16-11-26-18-10-13(28)5-8-15(16)18/h3-8,10-11,17,26,28H,1-2,9H2,(H,27,29)(H,30,31)(H4,23,24,25)/t17-/m1/s1	(2R)-5-(diaminomethylideneamino)-2-[[4-(6-hydroxy-1H-indole-3-carbonyl)oxybenzoyl]amino]pentanoic acid	C22H23N5O6	NC(=N)NCCC[C@@H](NC(=O)c1ccc(OC(=O)c2c[nH]c3cc(O)ccc23)cc1)C(O)=O	KWPPWWBPUGGYLA-QGZVFWFLSA-N	N2-(4-{[(6-Hydroxy-1H-indol-3-yl)carbonyl]oxy}benzoyl)-D-arginine	453.44790		chebi:15778	chebi:38064		pmid	21770369;	;formula	C22H23N5O6
chebi:25205				meso-lanthionine		meso-lanthionine	(R,S)-2,6-diamino-4-thiaheptanedioic acid	(R)-S-(2-amino-2-carboxyethyl)-D-cysteine	(R,S)-3,3'-thiobis-(2-aminopropanoic acid)	3,3'-thiobis-meso-alanine	(R,S)-bis(2-amino-2-carboxyethyl)sulfide		chebi:25013		
chebi:70072				Corynoxine		methyl(E)-2-[(3S,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate	[H][C@@]1(C[C@]2([H])N(CC[C@@]22C(=O)Nc3ccccc23)C[C@H]1CC)C(=C/OC)\\C(=O)OC	C22H28N2O4	InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15+,19+,22+/m1/s1	DAXYUDFNWXHGBE-NRAMRBJXSA-N	384.46870				cas	6877-32-3;	;pmid	24522518	21070010;	;formula	C22H28N2O4
chebi:93310				N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-2-hydroxybenzamide		InChI=1S/C15H8ClF6NO2/c16-9-1-2-12(24)11(6-9)13(25)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6,24H,(H,23,25)	C1=CC(=C(C=C1Cl)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)O	383.673	C15H8ClF6NO2	CHILCFMQWMQVAL-UHFFFAOYSA-N		chebi:22702		lincs	LSM-3667;	;formula	C15H8ClF6NO2
chebi:73197				N-(4-aminobutyl)dabigatranamide		InChI=1S/C29H35N9O2/c1-37-24-12-9-21(18-23(24)36-26(37)19-35-22-10-7-20(8-11-22)28(31)32)29(40)38(25-6-2-4-15-33-25)17-13-27(39)34-16-5-3-14-30/h2,4,6-12,15,18,35H,3,5,13-14,16-17,19,30H2,1H3,(H3,31,32)(H,34,39)	N-{3-[(4-aminobutyl)amino]-3-oxopropyl}-2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-N-(pyridin-2-yl)-1H-benzimidazole-5-carboxamide	541.64730	C29H35N9O2	Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(=O)NCCCCN)c1ccccn1	YPNOCNAUIHBZMA-UHFFFAOYSA-N	dabigatran hapten		chebi:29347		pmid	23476049;	;formula	C29H35N9O2
chebi:59839				glyoxamide		73.05070	InChI=1S/C2H3NO2/c3-2(5)1-4/h1H,(H2,3,5)	glyoxylic acid amide	C2H3NO2	NC(=O)C=O	AMANDCZTVNQSNB-UHFFFAOYSA-N	2-oxoacetamide	oxamic aldehyde		chebi:59838		beilstein	1737752;	;formula	C2H3NO2
chebi:120451				2-(2-ethoxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide		MMKCJCTXBHWGHK-UHFFFAOYSA-N	InChI=1S/C20H17N5O3/c1-2-28-14-11-7-6-10-13(14)18-22-15(17(21)26)16-19(24-18)25(20(27)23-16)12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H2,21,26)(H,23,27)	375.381	C20H17N5O3	CCOC1=CC=CC=C1C2=NC(=C3C(=N2)N(C(=O)N3)C4=CC=CC=C4)C(=O)N				lincs	LSM-31894;	;formula	C20H17N5O3
chebi:127822				(6R,7S,8S)-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-4-(phenylmethyl)sulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		FRCJHAJPTLPMOO-REUBFRLUSA-N	486.584	C1[C@H]2[C@@H]([C@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5	C28H26N2O4S	InChI=1S/C28H26N2O4S/c31-19-26-28(24-15-13-22(14-16-24)12-11-21-7-3-1-4-8-21)25-17-29(18-27(32)30(25)26)35(33,34)20-23-9-5-2-6-10-23/h1-10,13-16,25-26,28,31H,17-20H2/t25-,26+,28-/m0/s1				lincs	LSM-39378;	;formula	C28H26N2O4S
chebi:51283				hydroxypyruvaldehyde phosphate		InChI=1S/C3H5O6P/c4-1-3(5)2-9-10(6,7)8/h1H,2H2,(H2,6,7,8)	[H]C(=O)C(=O)COP(O)(O)=O	2,3-dioxopropyl dihydrogen phosphate	NZAAQWRNVFEKME-UHFFFAOYSA-N	168.04196	Hydroxypyruvaldehyde phosphate	C3H5O6P		chebi:27659		kegg	C16849;	;formula	C3H5O6P
chebi:31589				Fadrozole hydrochloride		Fadrozole hydrochloride	C14H13N3.HCl				cas	102676-31-3;	;kegg	D02451;	;formula	C14H13N3.HCl
chebi:59951				pentosidine		InChI=1S/C17H26N6O4/c18-11(15(24)25)5-1-2-9-23-10-4-7-13-14(23)22-17(21-13)20-8-3-6-12(19)16(26)27/h4,7,10-12H,1-3,5-6,8-9,18-19H2,(H,20,21)(H,24,25)(H,26,27)/t11-,12-/m0/s1	378.42610	AYEKKSTZQYEZPU-RYUDHWBXSA-N	C17H26N6O4	6-(2-{[(4S)-4-amino-4-carboxybutyl]amino}-4H-imidazo[4,5-b]pyridin-4-yl)-L-norleucine	N[C@@H](CCCCn1cccc2nc(NCCC[C@H](N)C(O)=O)nc12)C(O)=O		chebi:83822		beilstein	9298644;	;cas	124505-87-9;	;pmid	19120887	18448811	8070089;	;formula	C17H26N6O4;	;reaxys	9298644
chebi:68793				4'-hydroxyasperentin		OTOPWEXSAFYOAC-ASHBUFEWSA-N	[H]OC1C([H])C(O[H])C2C(C1[H])C([H])([H])[C@@]([H])(OC2=O)C([H])([H])[C@]1([H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C1([H])[H]	C16H26O6	InChI=1S/C16H26O6/c1-8-2-10(17)5-13(21-8)7-12-4-9-3-11(18)6-14(19)15(9)16(20)22-12/h8-15,17-19H,2-7H2,1H3/t8-,9?,10-,11?,12-,13-,14?,15?/m1/s1	314.37400	3,4-dihydro-6,8-dihydroxy-3-(4-hydroxy-6-methyltetrahydropyran-2-ylmethyl)isocoumarin				pmid	4207788	17125234;	;formula	C16H26O6
chebi:97534				N-[(2R,3R,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide		C17H28N2O4	InChI=1S/C17H28N2O4/c20-10-15-14(19-17(22)12-2-1-3-12)7-6-13(23-15)8-16(21)18-9-11-4-5-11/h11-15,20H,1-10H2,(H,18,21)(H,19,22)/t13-,14-,15+/m1/s1	MSNHHRRUCLPTHC-KFWWJZLASA-N	C1CC(C1)C(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCC3CC3	324.416				lincs	LSM-8913;	;formula	C17H28N2O4
chebi:66401				morellic acid		[H][C@@]12C[C@@]3(C\\C=C(\\C)C(O)=O)C(C)(C)O[C@@]([H])(C1=O)[C@]31Oc3c(CC=C(C)C)c4OC(C)(C)C=Cc4c(O)c3C(=O)C1=C2	C33H36O8	ITPZQGLNWWAFMF-FXQQNLISSA-N	560.63410	InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(35)22-25(36)21-14-18-15-32(13-10-17(3)29(37)38)31(6,7)41-28(23(18)34)33(21,32)40-27(20)22/h8,10-12,14,18,28,35H,9,13,15H2,1-7H3,(H,37,38)/b17-10-/t18-,28+,32+,33+/m1/s1	(2Z)-4-[(1R,3aS,5S,14aS)-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methylbut-2-en-1-yl)-7,15-dioxo-5,7-dihydro-3H,11H-1,5-methanofuro[3,4-g]pyrano[3,2-b]xanthen-3a(4H)-yl]-2-methylbut-2-enoic acid		chebi:3992	chebi:37407	chebi:35951		pmid	8835458	15997152	20730041	21067206	17117343;	;formula	C33H36O8
chebi:73996				GDP-4-amino-4,6-dideoxy-alpha-D-mannose(1-)		C16H25N6O14P2	PMFIPWCEUCAMAY-YVXBHLEUSA-M	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1[NH3+]	587.34900	guanosine 5'-[3-(4-azaniumyl-4,6-dideoxy-alpha-D-mannopyranose) diphosphate]	InChI=1S/C16H26N6O14P2/c1-4-6(17)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)27/h3-6,8-11,14-15,23-26H,2,17H2,1H3,(H,28,29)(H,30,31)(H3,18,20,21,27)/p-1/t4-,5-,6-,8-,9+,10-,11+,14-,15-/m1/s1	GDP-alpha-D-perosamine				formula	C16H25N6O14P2
chebi:61000				erythrosin B		FD&C Red No. 3	Aizen erythrosine	Food Color Red 3	879.85610	Erythrosin	1427 Red	disodium 2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-8a,10a-dihydro-3H-xanthen-9-yl)benzoate	Erythrosin BS	Erythrosin B sodium salt	Erythrosine sodium (close form)	InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2	C20H6I4Na2O5	[Na+].[Na+].[O-]C(=O)c1ccccc1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12	Aizen Food Red 3	Erythrosine	C.I. 45430	2',4',5',7'-Tetraiodofluoroescein disodium salt	2,4,5,7-Tetraiodofluorescein disodium salt	Acid red 51	IINNWAYUJNWZRM-UHFFFAOYSA-L	3',6-Dihydroxy-2',4',5',7'-tetraiodospiro(isobenzofuran-1(3H),9'(9H)xanthen)-one disodium salt	1671 Red	acid red 51				cas	16423-68-0;	;pmid	25308634	15206583;	;formula	C20H6I4Na2O5;	;reaxys	3583865
chebi:30497				tetrafluoroberyllate(2-)		InChI=1S/Be.4FH/h;4*1H/q+2;;;;/p-4	UUMYFIKVCFICLB-UHFFFAOYSA-J	BERYLLIUM TETRAFLUORIDE ION	BeF4(2-)	BeF4	tetrafluoroberyllate(2-)	85.00579	F[Be--](F)(F)F	tetrafluoridoberyllate(2-)	[BeF4](2-)				pdbechem	BF4;	;gmelin	2035;	;formula	BeF4
chebi:27784		chebi:14295	chebi:24210	chebi:43706	chebi:5310		gentamycin C1a		C19H39N5O7	VEGXETMJINRLTH-BOZYPMBZSA-N	(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside	O-3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl-(1-4))-2-deoxy-D-streptamine	449.54246	CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@@H]1O	InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1	Gentamycin C12	Gentamicin C1a		chebi:28417		cas	26098-04-4;	;drugbank	DB04729;	;kegg	C00908;	;formula	C19H39N5O7
chebi:100618				2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		WCNQFBRPFNRKRV-RJRADHEHSA-N	C31H32FN3O6S	593.668	InChI=1S/C31H32FN3O6S/c1-35-26-12-11-23(17-30(36)33-22-14-19-6-2-3-7-20(19)15-22)41-28(26)18-40-27-13-10-21(16-24(27)31(35)37)34-42(38,39)29-9-5-4-8-25(29)32/h2-10,13,16,22-23,26,28,34H,11-12,14-15,17-18H2,1H3,(H,33,36)/t23-,26-,28+/m1/s1	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4F)CC(=O)NC5CC6=CC=CC=C6C5		chebi:35358		lincs	LSM-11992;	;formula	C31H32FN3O6S
chebi:95600				N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide		539.645	InChI=1S/C28H33N3O6S/c1-19-16-31(20(2)18-32)38(34,35)27-12-11-21(23-9-5-6-10-24(23)36-4)14-25(27)37-26(19)17-30(3)28(33)22-8-7-13-29-15-22/h5-15,19-20,26,32H,16-18H2,1-4H3/t19-,20+,26+/m1/s1	C28H33N3O6S	ZKVMCHGVVVSISB-GOHWNWGWSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)C(=O)C4=CN=CC=C4)[C@@H](C)CO		chebi:25529		lincs	LSM-6979;	;formula	C28H33N3O6S
chebi:116948				N-(2-furanylmethyl)-2-[(4-methoxyphenyl)sulfonylamino]benzamide		UUZROGUPWOOGJA-UHFFFAOYSA-N	InChI=1S/C19H18N2O5S/c1-25-14-8-10-16(11-9-14)27(23,24)21-18-7-3-2-6-17(18)19(22)20-13-15-5-4-12-26-15/h2-12,21H,13H2,1H3,(H,20,22)	C19H18N2O5S	COC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NCC3=CC=CO3	386.423		chebi:35358		lincs	LSM-28397;	;formula	C19H18N2O5S
chebi:22177				acetohydroxamic acids				chebi:24650		formula	
chebi:102771				LSM-14117		KEOFNYFHDQHRAV-TYPXCFOJSA-N	C29H35N3O3	473.608	InChI=1S/C29H35N3O3/c1-21-16-32(22(2)19-33)29(34)27-11-7-6-10-26(27)25-9-5-4-8-24(25)20-35-28(21)18-31(3)17-23-12-14-30-15-13-23/h4-15,21-22,28,33H,16-20H2,1-3H3/t21-,22+,28-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO		chebi:18000		lincs	LSM-14117;	;formula	C29H35N3O3
chebi:44592				9-(2-carboxyethyl)-10-methylanthracene endoperoxide		296.31720	C[C@@]12OO[C@@](CCC(O)=O)(c3ccccc13)c1ccccc21	[2'-CARBOXYLETHYL]-10-METHYL-ANTHRACENE ENDOPEROXIDE	3-(10-methyl-9,10-epidioxyanthracen-9(10H)-yl)propanoic acid	IOWYALZFEJOVHO-HDICACEKSA-N	InChI=1S/C18H16O4/c1-17-12-6-2-4-8-14(12)18(22-21-17,11-10-16(19)20)15-9-5-3-7-13(15)17/h2-9H,10-11H2,1H3,(H,19,20)/t17-,18+	C18H16O4		chebi:25702	chebi:25384		pdb	1LO2;	;pdbechem	OX1;	;pmid	12093912;	;formula	C18H16O4
chebi:16297		chebi:7131	chebi:12566	chebi:21526		N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide		N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide	N-acetyl-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides	C53H92N3O28R	N-[(4E)-1-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-3-hydroxyoctadec-4-en-2-yl]alkanamide	beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-acylsphing-4-enine	CCCCCCCCCCCCC\\C=C\\[C@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O		chebi:23073		kegg	G00066	C04938;	;formula	C53H92N3O28R
chebi:33534				N,N'-(9-\{[4-(dimethylamino)phenyl]amino\}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide)		C35H43N7O2	RKPYSYRMIXRZJT-UHFFFAOYSA-N	N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide)	CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1	9-[4-(N,N-dimethylamino)phenylamino]-3,6-bis(3-pyrrolodinopropionamido) acridine	InChI=1S/C35H43N7O2/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39)	593.76160				beilstein	9603680;	;formula	C35H43N7O2
chebi:74423				(10Z,13Z,16Z)-docosatrienoyl-CoA(4-)		(10Z,13Z,16Z)-docosatrienoyl-CoA	1080.02300	C22:3(omega-6)-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	C43H68N7O17P3S	(10Z,13Z,16Z)-docosatrienoyl-coenzyme A(4-)	all-cis-(omega-6)-docosatrienoyl-CoA(4-)	InChI=1S/C43H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,30-32,36-38,42,53-54H,4-7,10,13,16-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b9-8-,12-11-,15-14-/t32-,36-,37-,38+,42-/m1/s1	CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	NRFSUEZXHDEQRO-VCMLSESPSA-J		chebi:77330		formula	C43H68N7O17P3S
chebi:59217				cephapirin(1-)		UQLLWWBDSUHNEB-CZUORRHYSA-M	7-(pyrid-4-ylthioacetamido)cephalosporanate	(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-{[(pyridin-4-ylsulfanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	(6R,7R)-3-(hydroxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate acetate	InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/p-1/t13-,16-/m1/s1	422.45500	cephapirin anion	C17H16N3O6S2	[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C([O-])=O		chebi:52440		beilstein	4894074;	;formula	C17H16N3O6S2
chebi:124994				(2R,3S,11bR)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine		CC[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1C[C@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC	InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m1/s1	480.640	C29H40N2O4	AUVVAXYIELKVAI-TXQMCKRASA-N				lincs	LSM-36454;	;formula	C29H40N2O4
chebi:16325		chebi:1711	chebi:20238	chebi:20239		lithocholic acid		Lithocholic acid	3alpha-hydroxy-5beta-cholanoic acid	3alpha-hydroxy-5beta-cholanic acid	5beta-cholanic acid-3alpha-ol	3alpha-hydroxy-5beta-cholan-24-oic acid	InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1	(3alpha,5beta)-3-hydroxycholan-24-oic acid	376.57260	SMEROWZSTRWXGI-HVATVPOCSA-N	C24H40O3	3alpha-Hydroxy-5beta-cholanic acid	3alpha-Hydroxy-5beta-cholanate	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@H](O)C2		chebi:3098		wikipedia	Lithocholic_acid;	;lincs	LSM-5371;	;kegg	C03990;	;formula	C24H40O3;	;lipid_maps_instance	LMST04010003;	;cas	434-13-9;	;pdbechem	4OA;	;metacyc	CPD-7235;	;pmid	24270587	7068113	24399466	24332653	23639599;	;beilstein	3217757;	;hmdb	HMDB00761;	;reaxys	3217757
chebi:74155				3-dimethylallyl-4-hydroxybenzoate		4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoate	InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)/p-1	3-dimethylallyl-4-hydroxybenzoate	205.22980	3-(3,3-dimethylallyl)-4-hydroxybenzoate	CC(C)=CCc1cc(ccc1O)C([O-])=O	LBSJJNAMGVDGCU-UHFFFAOYSA-M	C12H13O3		chebi:25388		kegg	C12458;	;pmid	10801869	15218104;	;formula	C12H13O3
chebi:19834				3',5'-cyclic purine nucleotide		3',5'-cyclic purine nucleotides		chebi:18375		formula	
chebi:118668				1-(2-fluorophenyl)-3-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyl-1-triazolyl)ethyl]-3-oxanyl]urea		C20H28FN5O3	405.467	InChI=1S/C20H28FN5O3/c1-2-5-14-12-26(25-24-14)11-10-15-8-9-18(19(13-27)29-15)23-20(28)22-17-7-4-3-6-16(17)21/h3-4,6-7,12,15,18-19,27H,2,5,8-11,13H2,1H3,(H2,22,23,28)/t15-,18+,19+/m1/s1	CCCC1=CN(N=N1)CC[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3F	JUDGCNLDIJTAJU-MNEFBYGVSA-N				lincs	LSM-30117;	;formula	C20H28FN5O3
chebi:109668				4-methyl-N-[4-(2-methyl-4-thiazolyl)phenyl]benzamide		308.399	InChI=1S/C18H16N2OS/c1-12-3-5-15(6-4-12)18(21)20-16-9-7-14(8-10-16)17-11-22-13(2)19-17/h3-11H,1-2H3,(H,20,21)	C18H16N2OS	CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C3=CSC(=N3)C	RBTGPLDYCIKNQJ-UHFFFAOYSA-N		chebi:22702		lincs	LSM-21096;	;formula	C18H16N2OS
chebi:34340				3-Methoxy-19-nor-17alpha-pregna-1,3,5(10)-trien-17beta-ol		NVYBDSYHTNOJSQ-MJCUULBUSA-N	C21H30O2	17alpha-Ethyl-17beta-estradiol 3-methyl ether	3-Methoxy-19-nor-17alpha-pregna-1,3,5(10)-trien-17beta-ol	314.462	InChI=1S/C21H30O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h6,8,13,17-19,22H,4-5,7,9-12H2,1-3H3/t17-,18-,19+,20+,21+/m1/s1	CC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]12C				cas	17550-03-7;	;kegg	C14661;	;formula	C21H30O2
chebi:93962				(4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid methyl ester		C16H15F3N2O4	ZFLWDHHVRRZMEI-ZDUSSCGKSA-N	CC1=C([C@@H](C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)OC	356.297	InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3/t13-/m0/s1				lincs	LSM-4545;	;formula	C16H15F3N2O4
chebi:82888				(S)-miconazole nitrate		O[N+]([O-])=O.Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1	C18H15Cl4N3O4	MCCACAIVAXEFAL-GMUIIQOCSA-N	1-[(2S)-2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole nitrate	479.14100	InChI=1S/C18H14Cl4N2O.HNO3/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4)/t18-;/m1./s1				formula	C18H15Cl4N3O4
chebi:29344				hydridonitrogen(1+)		InChI=1S/HN/h1H/q+1	azanyliumdiyl	NH(+)	15.01468	hydridonitrogen(1+)	RCELGLLFWPQDDS-UHFFFAOYSA-N	[N][H+]	HN				formula	HN
chebi:127682				1-[[(3R,9R,10R)-16-(benzenesulfonamido)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C35H45FN4O7S	684.820	NWAOHTRJRZZISF-WCPDHXNLSA-N	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-48(44,45)30-11-6-5-7-12-30)17-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)35(43)37-28-15-13-27(36)14-16-28/h5-7,11-18,20,24-26,33,38,41H,8-10,19,21-23H2,1-4H3,(H,37,43)/t24-,25-,26-,33+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F		chebi:24995		lincs	LSM-39239;	;formula	C35H45FN4O7S
chebi:8891				Roridin A		InChI=1S/C29H40O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18-23,25,30,32H,9-12,14-16H2,1-4H3/b7-5+,8-6-/t18-,19-,20-,21-,22-,23-,25+,27-,28-,29-/m1/s1	Roridin A	C29H40O9	NSFWWJIQIKBZMJ-YKNYLIOZSA-N	C[C@@H](O)[C@@H]1OCC[C@@H](C)[C@H](O)C(=O)OC[C@]23CCC(C)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)\\C=C/C=C/1)[C@@]3(C)[C@@]21CO1	532.624		chebi:55517		cas	14729-29-4;	;kegg	C09716;	;knapsack	C00003179;	;formula	C29H40O9
chebi:66022				hookerianamide J		(20S)-20-(N,N-dimethylamino)-3beta-(N-senecoylamino)-5alpha-preg-16-en-4beta-ol	InChI=1S/C28H46N2O2/c1-17(2)16-25(31)29-24-13-15-28(5)22-12-14-27(4)20(18(3)30(6)7)10-11-21(27)19(22)8-9-23(28)26(24)32/h10,16,18-19,21-24,26,32H,8-9,11-15H2,1-7H3,(H,29,31)/t18-,19-,21-,22-,23-,24-,26+,27+,28+/m0/s1	C28H46N2O2	442.67700	[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C(=CC[C@@]34[H])[C@H](C)N(C)C)[C@@]1(C)CC[C@H](NC(=O)C=C(C)C)[C@@H]2O	UBWMSSICUOCSHT-BJHCZKLTSA-N	N-[(3beta,4beta,5alpha,20S)-20-(dimethylamino)-4-hydroxypregn-16-en-3-yl]-3-methylbut-2-enamide		chebi:51751	chebi:35681		reaxys	18885924;	;formula	C28H46N2O2;	;pmid	18681480
chebi:43759				6-deoxy-beta-L-fructofuranose		6-DEOXY-BETA-L-FRUCTOFURANOSE	CJJCPDZKQKUXSS-AZGQCCRYSA-N	6-deoxy-beta-L-fructofuranose	InChI=1S/C6H12O5/c1-3-4(8)5(9)6(10,2-7)11-3/h3-5,7-10H,2H2,1H3/t3-,4-,5+,6-/m0/s1	164.15648	[H]OC([H])([H])[C@]1(O[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]	C6H12O5				pdbechem	LRH;	;formula	C6H12O5
chebi:115560				9-methyl-5,6,7,8-tetrahydrotetrazolo[5,1-b]quinazoline		InChI=1S/C9H11N5/c1-6-7-4-2-3-5-8(7)10-9-11-12-13-14(6)9/h2-5H2,1H3	C9H11N5	WFHYJKKLGBROEX-UHFFFAOYSA-N	CC1=C2CCCCC2=NC3=NN=NN13	189.217				lincs	LSM-27017;	;formula	C9H11N5
chebi:6697				Mascaroside		InChI=1S/C26H36O11/c1-24-8-15(29)20-12(3-5-35-20)13(24)2-4-25-7-11(6-14(28)21(24)25)26(34,23(25)33)10-36-22-19(32)18(31)17(30)16(9-27)37-22/h3,5,11,13-14,16-19,21-23,27-28,30-34H,2,4,6-10H2,1H3/t11-,13-,14+,16-,17-,18+,19-,21+,22-,23-,24-,25-,26+/m1/s1	C[C@@]12CC(=O)c3occc3[C@H]1CC[C@@]13C[C@@H](C[C@H](O)[C@@H]21)[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]3O	Mascaroside	524.558	SJBDVPKAXKLGPV-UKNYEQEFSA-N	C26H36O11				cas	55465-97-9;	;kegg	C09132;	;knapsack	C00003453;	;formula	C26H36O11
chebi:128198				1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-[(5-phenyl-3-isoxazolyl)methyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		InChI=1S/C29H32N4O4/c1-19(35)33-18-29(27-23-9-8-22(36-2)15-24(23)30-28(27)25(33)17-34)10-12-32(13-11-29)16-21-14-26(37-31-21)20-6-4-3-5-7-20/h3-9,14-15,25,30,34H,10-13,16-18H2,1-2H3/t25-/m1/s1	CC(=O)N1CC2(CCN(CC2)CC3=NOC(=C3)C4=CC=CC=C4)C5=C([C@H]1CO)NC6=C5C=CC(=C6)OC	AIQMCLHSJXWCQX-RUZDIDTESA-N	C29H32N4O4	500.590				lincs	LSM-39753;	;formula	C29H32N4O4
chebi:116095				2-(hydroxymethyl)-N-(phenylmethyl)benzamide		CYMDYUHOPAWQJF-UHFFFAOYSA-N	C15H15NO2	InChI=1S/C15H15NO2/c17-11-13-8-4-5-9-14(13)15(18)16-10-12-6-2-1-3-7-12/h1-9,17H,10-11H2,(H,16,18)	C1=CC=C(C=C1)CNC(=O)C2=CC=CC=C2CO	241.286		chebi:22702		lincs	LSM-27551;	;formula	C15H15NO2
chebi:62638		chebi:398		(S)-3-hydroxyisobutyrate		(2S)-3-hydroxy-2-methylpropanoate	C[C@@H](CO)C([O-])=O	(S)-3-hydroxy-2-methylpropanoate	InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1	C4H7O3	DBXBTMSZEOQQDU-VKHMYHEASA-M	103.09660		chebi:59835		kegg	C06001;	;metacyc	CPD-12175;	;formula	C4H7O3
chebi:115317				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[(1-methyl-4-imidazolyl)sulfonyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C25H37N5O6S	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)S(=O)(=O)C3=CN(C=N3)C)C)OC)C	YAZPLJHKVLFFGT-JBYIUTFZSA-N	InChI=1S/C25H37N5O6S/c1-7-8-23(31)27-19-9-10-20-21(11-19)36-15-18(3)30(37(33,34)24-14-28(4)16-26-24)12-17(2)22(35-6)13-29(5)25(20)32/h9-11,14,16-18,22H,7-8,12-13,15H2,1-6H3,(H,27,31)/t17-,18-,22-/m1/s1	535.658		chebi:24995		lincs	LSM-26774;	;formula	C25H37N5O6S
chebi:16555		chebi:9547		ethanethioic S-acid		76.11856	DUYAAUVXQSMXQP-UHFFFAOYSA-N	acetyl mercaptan	C2H4OS	Thioacetic acid	CH3COSH	InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)	ethanethioic S-acid	thioacetic S-acid	CC(S)=O		chebi:26952		cas	507-09-5;	;kegg	C01857;	;gmelin	49262;	;formula	C2H4OS;	;beilstein	773684;	;reaxys	773684;	;pmid	23298036
chebi:123593				N-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide		InChI=1S/C23H31Cl2N3O4/c24-18-6-4-16(12-19(18)25)14-26-23(31)13-17-5-7-20(21(15-29)32-17)27-22(30)8-11-28-9-2-1-3-10-28/h4-7,12,17,20-21,29H,1-3,8-11,13-15H2,(H,26,31)(H,27,30)/t17-,20+,21+/m1/s1	C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	C23H31Cl2N3O4	FPUISOVZIDCXHC-QMMLZNLJSA-N	484.417				lincs	LSM-35035;	;formula	C23H31Cl2N3O4
chebi:70942				N-(2-hydroxyhexacosatetraenoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C48H89N2O7P		chebi:70775		formula	C48H89N2O7P
chebi:60377		chebi:58120		CMP(2-)		Cytidine-5-monophosphate(2-)	InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1	321.18060	CMP	5'-O-phosphonatocytidine	Nc1ccn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1	IERHLVCPSMICTF-XVFCMESISA-L	CMP dianion	Cytidine-5-monophosphate dianion	C9H12N3O8P				formula	C9H12N3O8P	321.18060
chebi:80019				Mycinamicin VII		HREUKRQZLNMEFQ-KMWMHNJKSA-N	InChI=1S/C29H47NO7/c1-8-25-22(17-31)11-9-10-12-24(32)19(3)15-20(4)28(18(2)13-14-26(33)36-25)37-29-27(34)23(30(6)7)16-21(5)35-29/h9-14,18-23,25,27-29,31,34H,8,15-17H2,1-7H3/b11-9+,12-10+,14-13+/t18-,19+,20-,21+,22+,23-,25+,27+,28+,29-/m0/s1	CC[C@H]1OC(=O)\\C=C\\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\C=C\\[C@@H]1CO	521.68600	C29H47NO7		chebi:25106		kegg	C15683;	;knapsack	C00018488;	;formula	C29H47NO7
chebi:98694				N-[(2S,4aS,12aR)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NCC5CCCCC5	InChI=1S/C29H41N3O6/c1-32-24-9-8-22(16-27(33)30-17-19-5-3-2-4-6-19)38-26(24)18-37-25-10-7-21(15-23(25)29(32)35)31-28(34)20-11-13-36-14-12-20/h7,10,15,19-20,22,24,26H,2-6,8-9,11-14,16-18H2,1H3,(H,30,33)(H,31,34)/t22-,24-,26-/m0/s1	JZXYXAGICCVVHG-GVUKDKGQSA-N	C29H41N3O6	527.653				lincs	LSM-10073;	;formula	C29H41N3O6
chebi:65368				aculeatol E		(2R,4R,6S,8R,13S)-4,13-dihydroxy-2-tridecyl-1,7-dioxadispiro[5.1.5.2]pentadec-9-en-11-one	CCCCCCCCCCCCC[C@@H]1C[C@@H](O)C[C@@]2(CC[C@@]3(O2)C=CC(=O)C[C@@H]3O)O1	436.62460	UBFNRKJKPNNCHD-JMTTVTNBSA-N	(2R,4R,6S,8R,9S)-4,9-dihydroxy-2-tridecyl-1,7-dioxadispiro[5.1.5.2]pentadec-12-en-11-one	C26H44O5	InChI=1S/C26H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-18-22(28)20-26(30-23)17-16-25(31-26)15-14-21(27)19-24(25)29/h14-15,22-24,28-29H,2-13,16-20H2,1H3/t22-,23-,24+,25+,26+/m1/s1		chebi:51689		pmid	18260638;	;formula	C26H44O5;	;reaxys	18832053
chebi:119654				3-[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		C24H33N3O5S	BXSLUDILSQPBHO-JLHGSKIFSA-N	475.603	InChI=1S/C24H33N3O5S/c1-16-14-27(17(2)15-28)33(30,31)23-10-9-19(12-21(23)32-22(16)13-25-3)18-7-6-8-20(11-18)24(29)26(4)5/h6-12,16-17,22,25,28H,13-15H2,1-5H3/t16-,17+,22+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@H]1CNC)[C@@H](C)CO		chebi:22702		lincs	LSM-31100;	;formula	C24H33N3O5S
chebi:60389				alpha-L-galactose 1-phosphate(2-)		C6H11O9P	InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6-/m0/s1	258.11990	1-O-phosphonato-alpha-L-galactopyranose	OC[C@@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-galactopyranose 1-phosphate	alpha-L-galactose 1-phosphate	HXXFSFRBOHSIMQ-KGJVWPDLSA-L		chebi:58908		pmid	17462988;	;formula	C6H11O9P
chebi:106958				N-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		595.793	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h14-15,17,21-24,28,31,34H,6-13,16,18-20H2,1-5H3/t21-,22-,23+,28-/m0/s1	BJJOMMAJAORXGV-QKFCCHLXSA-N	C30H49N3O7S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3		chebi:24995		lincs	LSM-18312;	;formula	C30H49N3O7S
chebi:69197				3'-deoxysappanol		InChI=1S/C16H16O5/c17-11-3-1-10(2-4-11)8-16(20)9-21-14-7-12(18)5-6-13(14)15(16)19/h1-7,15,17-20H,8-9H2/t15-,16+/m0/s1	C16H16O5	O[C@H]1c2ccc(O)cc2OC[C@]1(O)Cc1ccc(O)cc1	IYAYKNOVHBOSPH-JKSUJKDBSA-N	288.29520	(3R,4S)-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-3,4,7-triol				pmid	21800859;	;formula	C16H16O5;	;reaxys	6066396
chebi:59832				triyne		triynes		chebi:73474		
chebi:97723				N-[(2R,3S,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyrazine-2-carboxamide		C25H30N4O4	InChI=1S/C25H30N4O4/c30-17-23-21(28-25(32)22-16-26-10-11-27-22)7-6-20(33-23)15-24(31)29-12-8-19(9-13-29)14-18-4-2-1-3-5-18/h1-7,10-11,16,19-21,23,30H,8-9,12-15,17H2,(H,28,32)/t20-,21+,23+/m1/s1	C1CN(CCC1CC2=CC=CC=C2)C(=O)C[C@H]3C=C[C@@H]([C@@H](O3)CO)NC(=O)C4=NC=CN=C4	USGDOGGJJOICMT-GIWBLDEGSA-N	450.531				lincs	LSM-9102;	;formula	C25H30N4O4
chebi:133511				3-hydroxyoctanoate		InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/p-1	beta-hydroxyoctanoate	C8H15O3	CCCCCC(CC(=O)[O-])O	3-hydroxyoctanoate	159.203	beta-hydroxycaprylate	NDPLAKGOSZHTPH-UHFFFAOYSA-M	3-hydroxycaprylate		chebi:133719	chebi:84196		formula	C8H15O3
chebi:75346				(8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoate		CCCCC\\C=C/C[C@H](OO)\\C=C\\CCCCCCC([O-])=O	C18H31O4	(8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoate	InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/p-1/b11-8-,15-12+/t17-/m0/s1	311.43630	YONQBPOWOZLKHS-NDTUJAEZSA-M		chebi:76567	chebi:64012	chebi:57560		pmid	15028873;	;formula	C18H31O4
chebi:108312				sphingomyelin d18:1/26:1		sphingomyelin C26:1	C49H97N2O6P	[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*	841.2780		chebi:17636	chebi:72539		formula	C49H97N2O6P
chebi:3097				Bikhaconitine		Bikhaconitine	C36H51NO11	CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccc(OC)c(OC)c7)[C@@H]5[C@@](C[C@@H]6OC)(OC(C)=O)[C@@H]([C@H](OC)[C@H]23)C14	InChI=1S/C36H51NO11/c1-9-37-17-33(18-41-3)13-12-24(44-6)36-21-15-34(40)25(45-7)16-35(48-19(2)38,27(30(36)37)28(46-8)29(33)36)26(21)31(34)47-32(39)20-10-11-22(42-4)23(14-20)43-5/h10-11,14,21,24-31,40H,9,12-13,15-18H2,1-8H3/t21-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34+,35-,36+/m1/s1	CYIFGHJXUWZGSW-GRXCUHEDSA-N	673.792				cas	6078-26-8;	;kegg	C08664;	;knapsack	C00001620;	;formula	C36H51NO11
chebi:120571				LSM-32014		InChI=1S/C30H28FNO/c1-21-9-8-14-26-28(21)30(33)32(20-23-12-6-3-7-13-23)29(26)25-17-18-27(31)24(19-25)16-15-22-10-4-2-5-11-22/h2-8,10-19,21,26,28-29H,9,20H2,1H3/t21-,26+,28+,29+/m1/s1	C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N([C@H]2C3=CC(=C(C=C3)F)C=CC4=CC=CC=C4)CC5=CC=CC=C5	IJIJLKCYGJLICK-NMPKZLGZSA-N	C30H28FNO	437.549				lincs	LSM-32014;	;formula	C30H28FNO
chebi:105441				8-[1-[4-(dimethylamino)phenyl]-3-(3-methyl-1-piperidinyl)propyl]-5,7-dimethoxy-4-phenyl-1-benzopyran-2-one		C34H40N2O4	540.694	InChI=1S/C34H40N2O4/c1-23-10-9-18-36(22-23)19-17-27(25-13-15-26(16-14-25)35(2)3)32-29(38-4)21-30(39-5)33-28(20-31(37)40-34(32)33)24-11-7-6-8-12-24/h6-8,11-16,20-21,23,27H,9-10,17-19,22H2,1-5H3	DIIOKAPUKRNPAJ-UHFFFAOYSA-N	CC1CCCN(C1)CCC(C2=CC=C(C=C2)N(C)C)C3=C(C=C(C4=C3OC(=O)C=C4C5=CC=CC=C5)OC)OC				lincs	LSM-16804;	;formula	C34H40N2O4
chebi:79332				1-alkyl-2-acyl-3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol		3-Sulfogalactosyl-2-acyl-1-alkyl-sn-glycerol	3-Sulfogalactosyl-1-alkyl-2-acylglycerol	seminolipid	OC[C@H]1O[C@@H](OC[C@@H](CO[*])OC([*])=O)[C@H](O)[C@@H](OS(O)(=O)=O)[C@H]1O	1-O-Alkyl-2-O-acyl-3-beta-(3'-sulfogalactosyl)-sn-glycerol	360.29200	C10H16O12SR2				kegg	C20825;	;pmid	20817833	15659616;	;formula	C10H16O12SR2
chebi:90266				tricosanoyl-CoA		tricosanoyl-coenzyme A	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	InChI=1S/C44H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(53)72-28-27-46-34(52)25-26-47-42(56)39(55)44(2,3)30-65-71(62,63)68-70(60,61)64-29-33-38(67-69(57,58)59)37(54)43(66-33)51-32-50-36-40(45)48-31-49-41(36)51/h31-33,37-39,43,54-55H,4-30H2,1-3H3,(H,46,52)(H,47,56)(H,60,61)(H,62,63)(H2,45,48,49)(H2,57,58,59)/t33-,37-,38-,39+,43-/m1/s1	C44H80N7O17P3S	GBAQBZWAXMYXRJ-IDCBOFBBSA-N	1104.132	3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(tricosanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)		chebi:61910		formula	C44H80N7O17P3S
chebi:131350				2-deoxypentose		ASJSAQIRZKANQN-UHFFFAOYSA-N	3,4,5-trihydroxypentanal	InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2	C5H10O4	OC(C(O)CC([H])=O)CO	134.131	2-deoxypentose		chebi:50413		reaxys	1904591;	;formula	C5H10O4
chebi:50231				4,4'-propane-1,3-diyldipiperazine-2,6-dione		InChI=1S/C11H16N4O4/c16-8-4-14(5-9(17)12-8)2-1-3-15-6-10(18)13-11(19)7-15/h1-7H2,(H,12,16,17)(H,13,18,19)	C11H16N4O4	ICRF-161	268.26930	4,4'-propane-1,3-diyldipiperazine-2,6-dione	YLGQIXNQPPIMQK-UHFFFAOYSA-N	O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1				beilstein	819231;	;formula	C11H16N4O4
chebi:120025				N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-hydroxypropyl)benzenesulfonamide		InChI=1S/C21H24N2O6S/c1-28-19-12-15-11-16(21(25)22-18(15)13-20(19)29-2)14-23(9-6-10-24)30(26,27)17-7-4-3-5-8-17/h3-5,7-8,11-13,24H,6,9-10,14H2,1-2H3,(H,22,25)	432.492	C21H24N2O6S	MKVDPYYJPSFPTG-UHFFFAOYSA-N	COC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CCCO)S(=O)(=O)C3=CC=CC=C3)OC				lincs	LSM-31468;	;formula	C21H24N2O6S
chebi:98405				1-(2,5-difluorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyrazine-2-carbonyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C29H32F2N6O5/c1-17-14-37(28(39)24-13-32-9-10-33-24)18(2)16-42-25-12-20(6-7-21(25)27(38)36(3)15-26(17)41-4)34-29(40)35-23-11-19(30)5-8-22(23)31/h5-13,17-18,26H,14-16H2,1-4H3,(H2,34,35,40)/t17-,18+,26-/m1/s1	ZXQGUZCJBQNBQR-FIAZIHOUSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4	C29H32F2N6O5	582.599		chebi:24995		lincs	LSM-9784;	;formula	C29H32F2N6O5
chebi:74546		chebi:82922		1,2-dioleoyl-sn-glycero-3-phosphate(2-)		698.95110	InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b19-17-,20-18-/t37-/m1/s1	C39H71O8P	dioleoyl phosphatidate	1,2-di-[(9Z)-octadecenoyl]-sn-glycero-3-phosphate(2-)	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phosphate	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	MHUWZNTUIIFHAS-DSSVUWSHSA-L	(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl phosphate		chebi:74917	chebi:83308		pmid	20231281;	;formula	698.95110	C39H71O8P
chebi:68216				Juncin O, (rel)-		699.13900	InChI=1S/C33H43ClO14/c1-14(2)12-22(39)47-24-27(44-18(6)36)31(9)21(43-17(5)35)11-10-15(3)23(34)26-33(41,16(4)30(40)48-26)29(46-20(8)38)25(31)32(13-42-32)28(24)45-19(7)37/h10-11,14,16,21,23-29,41H,3,12-13H2,1-2,4-9H3/b11-10+/t16-,21-,23-,24+,25+,26-,27-,28+,29-,31+,32-,33-/m0/s1	C33H43ClO14	[H][C@@]12OC(=O)[C@H](C)[C@@]1(O)[C@@H](OC(C)=O)[C@]1([H])[C@@](C)([C@@H](OC(C)=O)\\C=C\\C(=C)[C@@H]2Cl)[C@@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@@H](OC(C)=O)[C@]11CO1	ISFPRQNTHBRRDU-DKSOKNCPSA-N		chebi:35748		pmid	21721519;	;formula	C33H43ClO14
chebi:73135				N-hexacosanoylsphingosine 1-phosphate		CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(O)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	APJQQWPKXQLDRV-GVOPMEMSSA-N	CerP(d18:1/26:0)	N-(hexacosanoyl)sphing-4-enine 1-phosphate	(2S,3R,4E)-2-(hexacosanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate	InChI=1S/C44H88NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(47)45-42(41-51-52(48,49)50)43(46)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h37,39,42-43,46H,3-36,38,40-41H2,1-2H3,(H,45,47)(H2,48,49,50)/b39-37+/t42-,43+/m0/s1	C44H88NO6P	758.14640		chebi:16197		hmdb	HMDB10706;	;formula	C44H88NO6P;	;lipid_maps_instance	LMSP02050010
chebi:131071				N-(2-aminophenyl)-4-[[[(2S,3S)-10-[[anilino(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		XHCFGJIATIGRMD-UTKFAANNSA-N	C37H42N6O5	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO	650.768	InChI=1S/C37H42N6O5/c1-24-20-43(25(2)23-44)36(46)29-12-9-15-32(41-37(47)39-28-10-5-4-6-11-28)34(29)48-33(24)22-42(3)21-26-16-18-27(19-17-26)35(45)40-31-14-8-7-13-30(31)38/h4-19,24-25,33,44H,20-23,38H2,1-3H3,(H,40,45)(H2,39,41,47)/t24-,25-,33+/m0/s1		chebi:22702		lincs	LSM-42619;	;formula	C37H42N6O5
chebi:106251				N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		LMEKMJWGWXFVOU-PWHSHALESA-N	InChI=1S/C26H37N3O5/c1-18-15-29(19(2)17-30)26(32)22-13-20(9-8-12-33-4)14-27-24(22)34-23(18)16-28(3)25(31)21-10-6-5-7-11-21/h13-14,18-19,21,23,30H,5-7,10-12,15-17H2,1-4H3/t18-,19-,23+/m1/s1	471.590	C26H37N3O5	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)C3CCCCC3)[C@H](C)CO		chebi:35618		lincs	LSM-17612;	;formula	C26H37N3O5
chebi:83555				proquinazid		InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3	CCCOc1nc2ccc(I)cc2c(=O)n1CCC	6-iodo-2-propoxy-3-propyl-4(3H)-quinazolinone	372.20150	C14H17IN2O2	FLVBXVXXXMLMOX-UHFFFAOYSA-N	6-iodo-2-propoxy-3-propylquinazolin-4(3H)-one		chebi:35618		pesticides	proquinazid;	;formula	C14H17IN2O2;	;cas	189278-12-4;	;patent	WO2011108758	CN101822255	WO2011073103	DE10252657;	;reaxys	11734280;	;pmid	19418441
chebi:107638				1-(4-aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one		C17H17N3O3	COC1=C(C=C2C(=C1)CC(=O)NN=C2C3=CC=C(C=C3)N)OC	InChI=1S/C17H17N3O3/c1-22-14-7-11-8-16(21)19-20-17(13(11)9-15(14)23-2)10-3-5-12(18)6-4-10/h3-7,9H,8,18H2,1-2H3,(H,19,21)	MJKADKZSYQWGLL-UHFFFAOYSA-N	311.336				lincs	LSM-18998;	;formula	C17H17N3O3
chebi:122708				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C	399.507	C18H29N3O5S	BVSUEIBBWDYHCK-PBFPGSCMSA-N	InChI=1S/C18H29N3O5S/c1-12-9-19-13(2)11-26-16-7-6-14(20-27(5,23)24)8-15(16)18(22)21(3)10-17(12)25-4/h6-8,12-13,17,19-20H,9-11H2,1-5H3/t12-,13-,17-/m1/s1		chebi:24995		lincs	LSM-34151;	;formula	C18H29N3O5S
chebi:99257				LSM-10636		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=NC=C4)[C@H](C)CO	487.591	InChI=1S/C29H33N3O4/c1-20-16-32(21(2)18-33)29(35)26-11-7-6-10-25(26)24-9-5-4-8-23(24)19-36-27(20)17-31(3)28(34)22-12-14-30-15-13-22/h4-15,20-21,27,33H,16-19H2,1-3H3/t20-,21-,27-/m1/s1	VHVNEVJWYRMESY-LGVUCKNBSA-N	C29H33N3O4		chebi:25529		lincs	LSM-10636;	;formula	C29H33N3O4
chebi:67076				phosphatidylcholine O-34:1		C42H84NO7P	PC O-34:1	GPCho(O-34:1)	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	745.59850	PC(O-34:1)	phosphatidylcholine(O-34:1)		chebi:68489		formula	C42H84NO7P
chebi:52218				pinacyanol iodide		480.38390	1-ethyl-2-[3-(1-ethylquinolin-2(1H)-ylidene)prop-1-en-1-yl]quinolinium iodide	InChI=1S/C25H25N2.HI/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1	Sensitol Red	Pinacyanole	Carbocyanine	C25H25IN2	[I-].[H]C(=CC([H])=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC	QWYZFXLSWMXLDM-UHFFFAOYSA-M				beilstein	4117070;	;cas	605-91-4;	;formula	C25H25IN2
chebi:107144				3-phenyl-2-propenoic acid 8-quinolinyl ester		MGYIGSPQIHQSAA-UHFFFAOYSA-N	C18H13NO2	C1=CC=C(C=C1)C=CC(=O)OC2=CC=CC3=C2N=CC=C3	275.302	InChI=1S/C18H13NO2/c20-17(12-11-14-6-2-1-3-7-14)21-16-10-4-8-15-9-5-13-19-18(15)16/h1-13H		chebi:36087		lincs	LSM-18498;	;formula	C18H13NO2
chebi:8744				R-S-Alanylglycine		N[C@@H](CS[*])C(=O)NCC(O)=O	R-S-Alanylglycine	C5H9N2O3SR				kegg	C05729;	;formula	C5H9N2O3SR
chebi:80528				kaempferol 3-O-beta-D-glucosylgalactoside		InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18+,20+,21+,22-,25-,26+,27+/m1/s1	LKZDFKLGDGSGEO-PABQPRPFSA-N	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	C27H30O16	panasenoside	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 2-O-beta-D-glucopyranosyl-beta-D-galactopyranoside	610.51750				kegg	C16490;	;cba	375923	329604;	;formula	C27H30O16;	;lipid_maps_instance	LMPK12111666;	;pmid	2618703;	;knapsack	C00005157;	;reaxys	6259840
chebi:52043				7-methyl-3-oxooct-6-enoyl-CoA		LPMIXVANMSEERY-FUEUKBNZSA-N	CC(C)=CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1	919.72500	7-Methyl-3-oxo-6-octenoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}	C30H48N7O18P3S		chebi:15489		kegg	C16466;	;metacyc	CPD-12897;	;formula	C30H48N7O18P3S
chebi:104717				N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide		C30H44FN3O6S	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F	InChI=1S/C30H44FN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22-,23-,29-/m1/s1	MEJMTXOOFVGIJM-PZNASWHRSA-N	593.752		chebi:24995		lincs	LSM-16080;	;formula	C30H44FN3O6S
chebi:92283				5-[4-phenyl-5-(trifluoromethyl)-2-thiophenyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole		C20H10F6N2OS	440.363	InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H	OYMNPJXKQVTQTR-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=C(SC(=C2)C3=NC(=NO3)C4=CC(=CC=C4)C(F)(F)F)C(F)(F)F				lincs	LSM-2340;	;formula	C20H10F6N2OS
chebi:122834				1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-fluorophenyl)urea		InChI=1S/C25H28FN3O6/c26-15-1-3-16(4-2-15)27-25(32)28-17-5-6-21-19(11-17)20-12-18(34-22(14-30)24(20)35-21)13-23(31)29-7-9-33-10-8-29/h1-6,11,18,20,22,24,30H,7-10,12-14H2,(H2,27,28,32)/t18-,20-,22-,24+/m0/s1	485.506	C1COCCN1C(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)F	C25H28FN3O6	FIOSTBRHNPGFJR-UYLMIGBBSA-N				lincs	LSM-34277;	;formula	C25H28FN3O6
chebi:67916				2alpha,3beta,23-trihydroxylup-20(29)-en-28-oic acid		BHOYLWIIJSSSSI-STNOFSRUSA-N	InChI=1S/C30H48O5/c1-17(2)18-9-12-30(25(34)35)14-13-28(5)19(23(18)30)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h18-24,31-33H,1,7-16H2,2-6H3,(H,34,35)/t18-,19+,20+,21+,22+,23+,24-,26-,27-,28+,29+,30-/m0/s1	CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O	C30H48O5	488.69910	(2alpha,3beta)-2,3,23-trihydroxylup-20(29)-en-28-oic acid		chebi:35868		reaxys	8088063;	;formula	C30H48O5;	;pmid	21384845
chebi:31946				Oxendolone		C20H30O2	Oxendolone				cas	33765-68-3;	;kegg	D01329;	;formula	C20H30O2
chebi:102721				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(2-thiazolylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-[4-(phenylmethyl)-1-piperidinyl]ethanone		XKLJDQDBSRSGED-RCTAOEEJSA-N	C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=NC=CS3)O)O[C@@H]1CC(=O)N4CCC(CC4)CC5=CC=CC=C5	499.667	C27H37N3O4S	InChI=1S/C27H37N3O4S/c31-22-16-30(17-26-28-10-13-35-26)24-7-6-23(34-25(24)19-33-18-22)15-27(32)29-11-8-21(9-12-29)14-20-4-2-1-3-5-20/h1-5,10,13,21-25,31H,6-9,11-12,14-19H2/t22-,23+,24-,25+/m1/s1				lincs	LSM-14067;	;formula	C27H37N3O4S
chebi:68498				lysophosphatidyl-1D-myo-inositol(1-)		lysophosphatidylinositol(1-)	C9H16O11PR2	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](CO[*])O[*])[C@H](O)[C@@H]1O	monoacylglycerophosphoinositol	lysophosphatidyl-1D-myo-inositol		chebi:78234	chebi:62643		formula	C9H16O11PR2
chebi:116688				N-[(5-bromo-2-furanyl)methylideneamino]-2,3-dihydro-1,4-benzodioxin-6-carboxamide		C1COC2=C(O1)C=CC(=C2)C(=O)NN=CC3=CC=C(O3)Br	C14H11BrN2O4	InChI=1S/C14H11BrN2O4/c15-13-4-2-10(21-13)8-16-17-14(18)9-1-3-11-12(7-9)20-6-5-19-11/h1-4,7-8H,5-6H2,(H,17,18)	351.152	PFEWOUJKCIQNHM-UHFFFAOYSA-N				lincs	LSM-28143;	;formula	C14H11BrN2O4
chebi:131012				N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		539.730	C27H45N3O6S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CC3	InChI=1S/C27H45N3O6S/c1-19-15-30(20(2)18-31)27(32)24-14-23(28-37(5,33)34)11-12-25(24)36-21(3)8-6-7-13-35-26(19)17-29(4)16-22-9-10-22/h11-12,14,19-22,26,28,31H,6-10,13,15-18H2,1-5H3/t19-,20+,21+,26-/m0/s1	DRBRVKGUSIXHOZ-BPUGDSSMSA-N		chebi:24995		lincs	LSM-42560;	;formula	C27H45N3O6S
chebi:129168				N-[(2R,3R)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C30H37N5O6	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@@H](C)CO	KBNILDCQMNAARZ-MVYHEMRASA-N	InChI=1S/C30H37N5O6/c1-18-15-35(19(2)17-36)29(38)24-14-23(31-27(37)13-22-9-7-6-8-10-22)11-12-25(24)40-26(18)16-34(5)30(39)32-28-20(3)33-41-21(28)4/h6-12,14,18-19,26,36H,13,15-17H2,1-5H3,(H,31,37)(H,32,39)/t18-,19+,26+/m1/s1	563.646		chebi:22160		lincs	LSM-40719;	;formula	C30H37N5O6
chebi:79734				Tributyltin chloride		InChI=1S/3C4H9.ClH.Sn/c3*1-3-4-2;;/h3*1,3-4H2,2H3;1H;/q;;;;+1/p-1	325.50600	Tri-n-butylchlorotin	CCCC[Sn](Cl)(CCCC)CCCC	GCTFWCDSFPMHHS-UHFFFAOYSA-M	Tributylchlorostannane	C12H27ClSn				cas	1461-22-9;	;lincs	LSM-37227;	;kegg	C15224;	;formula	C12H27ClSn
chebi:27726		chebi:23598	chebi:4375		6-chloro-1,3,5-triazine-2,4-diamine		FVFVNNKYKYZTJU-UHFFFAOYSA-N	145.55026	2,4-diamino-6-chloro-1,3,5-triazine	Deisopropyldeethylatrazine	2-chloro-4,6-diaminotriazine	2,4-diamino-6-chloro-s-triazine	InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)	C3H4ClN5	Nc1nc(N)nc(Cl)n1	2-chloro-4,6-diamino-s-triazine	6-chloro-1,3,5-triazine-2,4-diamine				cas	3397-62-4;	;beilstein	124340;	;kegg	C06560;	;formula	C3H4ClN5;	;um-bbd_compid	c0170
chebi:66273				Dioncophylline B		COc1cc(C)cc2ccc(c(O)c12)-c1ccc2C[C@@H](C)N[C@H](C)c2c1O	InChI=1S/C23H25NO3/c1-12-9-15-5-7-18(23(26)21(15)19(10-12)27-4)17-8-6-16-11-13(2)24-14(3)20(16)22(17)25/h5-10,13-14,24-26H,11H2,1-4H3/t13-,14-/m1/s1	C23H25NO3	363.44950	UOMMAZXPQFOUSU-ZIAGYGMSSA-N	(1R,3R)-7-(1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol				pmid	9371362;	;formula	C23H25NO3
chebi:30562				silylium		[SiH3](+)	H3Si	31.10932	SCABQASLNUQUKD-UHFFFAOYSA-N	[H][Si+]([H])[H]	trihydridosilicon(1+)	SiH3(+)	InChI=1S/H3Si/h1H3/q+1	silylium	SiH3+				cas	41753-67-7;	;gmelin	267;	;formula	H3Si
chebi:101092				1-(2-methoxyphenyl)-3-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C26H36N4O5/c1-17-14-29(3)18(2)16-35-22-12-11-19(13-20(22)25(31)30(4)15-24(17)34-6)27-26(32)28-21-9-7-8-10-23(21)33-5/h7-13,17-18,24H,14-16H2,1-6H3,(H2,27,28,32)/t17-,18-,24-/m1/s1	484.589	C26H36N4O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C	MQWQDAVBIBJDRV-QZTZHPFYSA-N		chebi:24995		lincs	LSM-12462;	;formula	C26H36N4O5
chebi:98975				N-cyclobutyl-2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]acetamide		391.462	OPNJNCHASNUPJL-BZSNNMDCSA-N	COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)NC3CCC3	C20H29N3O5	InChI=1S/C20H29N3O5/c1-27-15-7-5-14(6-8-15)22-20(26)23-17-10-9-16(28-18(17)12-24)11-19(25)21-13-3-2-4-13/h5-8,13,16-18,24H,2-4,9-12H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17-,18-/m0/s1				lincs	LSM-10354;	;formula	C20H29N3O5
chebi:82608				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		GT1aalpha	(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)3 (Cer)1	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	C78H130N5O47R	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	ganglioside GT1a alpha	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine		chebi:36543		kegg	G00128;	;pmid	9679279	9468624	10972137;	;formula	C78H130N5O47R
chebi:29564				Cycloheptanecarboxylic acid		InChI=1S/C8H14O2/c9-8(10)7-5-3-1-2-4-6-7/h7H,1-6H2,(H,9,10)	VZFUCHSFHOYXIS-UHFFFAOYSA-N	OC(=O)C1CCCCCC1	Cycloheptanoic acid	C8H14O2	142.196	Cycloheptanecarboxylic acid		chebi:33575		cas	1460-16-8;	;kegg	C12104;	;formula	C8H14O2
chebi:75249				potassium chromate		Dipotassium chromate	[K+].[K+].[O-][Cr]([O-])(=O)=O	InChI=1S/Cr.2K.4O/q;2*+1;;;2*-1	194.19030	Chromic acid, dipotassium salt	Potassium chromate(VI)	Bipotassium chromate	Dipotassium monochromate	CrK2O4	XMXNVYPJWBTAHN-UHFFFAOYSA-N	Potassium chromate	dipotassium dioxido(dioxo)chromium				cas	7789-00-6;	;wikipedia	Potassium_chromate;	;pmid	3947421	8692229	7395526	1897900	7073801	19577443	1858300	6771085	19839488	1372703;	;formula	CrK2O4;	;reaxys	11343356
chebi:116239				(2S,3S,4R)-4-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide		307.385	CCO[C@@H]1[C@H]([C@@H](C=C(O1)C(=O)NCC#C)C2CC2)CCCO	GPOIXRBWWGESBD-ZQIUZPCESA-N	InChI=1S/C17H25NO4/c1-3-9-18-16(20)15-11-14(12-7-8-12)13(6-5-10-19)17(22-15)21-4-2/h1,11-14,17,19H,4-10H2,2H3,(H,18,20)/t13-,14-,17-/m0/s1	C17H25NO4		chebi:37622		lincs	LSM-27694;	;formula	C17H25NO4
chebi:34709				Diisodecyl phthalate		C28H46O4	446.663	InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3	ZVFDTKUVRCTHQE-UHFFFAOYSA-N	Diisodecyl phthalate	CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C		chebi:35484		cas	26761-40-0;	;kegg	C14578;	;formula	C28H46O4
chebi:55415				N-acyl-D-homoserine		N-alkanoyl-D-homoserine	161.15580	CC(=O)N[C@H](CCO)C(O)=O	C5H8NO4R	N-acyl-D-homoserines		chebi:55414		formula	C5H8NO4R
chebi:7939				parthenolide		[H][C@@]12CC\\C(C)=C\\CC[C@@]3(C)O[C@]3([H])[C@@]1([H])OC(=O)C2=C	C15H20O3	Parthenolide	InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1	(1aR,4E,7aS,10aS,10bR)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one	248.31750	KTEXNACQROZXEV-PVLRGYAZSA-N	4,5-alpha-Epoxy-6-beta-hydroxygermacra-1(10),11(13)-dien-12-oic acid gamma-lactone	(-)-Parthenolide		chebi:37667		wikipedia	Parthenolide;	;cas	20554-84-1;	;kegg	C07609;	;formula	C15H20O3;	;beilstein	3550011;	;pmid	23264600	17986299	22688575	14501955	23898080	23876538	23797801	15501437	17200339	16778086	23688583	15987517	19201992	19949351	11961112	23933184	17051330	23192276	11410248	23792430	23746953	12417429	19555300	11837788	23065294	12628675	15616293;	;knapsack	C00003345;	;reaxys	3550011
chebi:55325				decyltrimethylammonium ion		Decyltrimethylammonium	n-decyltrimethylammonium	CCCCCCCCCC[N+](C)(C)C	RKMJXTWHATWGNX-UHFFFAOYSA-N	Trimethyldecylammonium	N,N,N-trimethyldecan-1-aminium	C13H30N	trimethyl-n-decylammonium	200.38400	N,N,N-trimethyl-1-decanaminium	InChI=1S/C13H30N/c1-5-6-7-8-9-10-11-12-13-14(2,3)4/h5-13H2,1-4H3/q+1		chebi:35267		beilstein	1750082;	;cas	15053-09-5;	;pmid	22364194	23126472	3524430;	;formula	C13H30N;	;reaxys	1750082
chebi:86156				cadmium nitrate tetrahydrate		Cadmium dinitrate tetrahydrate	CdH8N2O10	O.O.O.O.[Cd++].[O-][N+]([O-])=O.[O-][N+]([O-])=O	cadmium nitrate--water (1/4)	InChI=1S/Cd.2NO3.4H2O/c;2*2-1(3)4;;;;/h;;;4*1H2/q+2;2*-1;;;;	308.48200	QOYRNHQSZSCVOW-UHFFFAOYSA-N	Cadmium(II) nitrate tetrahydrate (1:2:4)	Cd(NO3)2.4H2O				cas	10022-68-1;	;wikipedia	Cadmium_nitrate;	;reaxys	16538443;	;formula	CdH8N2O10
chebi:83250				5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione		N1(C(C(C2=CC=C(OC3=CC=CC=C3)C=C2)(C)OC1=O)=O)NC4=CC=CC=C4	InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3	C22H18N2O4	374.390	PCCSBWNGDMYFCW-UHFFFAOYSA-N	5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione		chebi:35363	chebi:35618		formula	C22H18N2O4
chebi:130796				N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		YYSQTLJNJWYMNJ-XTBAQLHPSA-N	C36H53N3O5	InChI=1S/C36H53N3O5/c1-26-22-39(27(2)25-40)36(42)32-21-31(37-35(41)30-16-9-6-10-17-30)18-19-33(32)44-28(3)13-11-12-20-43-34(26)24-38(4)23-29-14-7-5-8-15-29/h6,9-10,16-19,21,26-29,34,40H,5,7-8,11-15,20,22-25H2,1-4H3,(H,37,41)/t26-,27-,28-,34+/m1/s1	607.824	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4		chebi:24995		lincs	LSM-42345;	;formula	C36H53N3O5
chebi:41421				9-beta-D-erythrofuranosyladenine		C9H11N5O3	(2R,3R,4R)-2-(6-amino-9H-purin-9-yl)tetrahydrofuran-3,4-diol	InChI=1S/C9H11N5O3/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(16)4(15)1-17-9/h2-4,6,9,15-16H,1H2,(H2,10,11,12)/t4-,6-,9-/m1/s1	[H]O[C@]1([H])C([H])([H])O[C@@]([H])(n2c([H])nc3c(nc([H])nc23)N([H])[H])[C@]1([H])O[H]	DTGVOXMKTYPSSO-NVMQTXNBSA-N	237.21554				pdbechem	CC5;	;formula	C9H11N5O3
chebi:36772				diterpenyl phosphate		diterpenyl phosphates		chebi:26875		formula	
chebi:99030				4-fluoro-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxazolylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C28H33FN4O5/c1-18-12-33(13-23-16-37-17-30-23)19(2)15-38-25-10-9-22(31-27(34)20-5-7-21(29)8-6-20)11-24(25)28(35)32(3)14-26(18)36-4/h5-11,16-19,26H,12-15H2,1-4H3,(H,31,34)/t18-,19+,26-/m0/s1	C28H33FN4O5	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4=COC=N4	UFIUOGZYNPSZLJ-ANSQWYIGSA-N	524.585		chebi:24995		lincs	LSM-10409;	;formula	C28H33FN4O5
chebi:111254				2-amino-9-ethyl-3-pyrido[2,3-b]indolecarboxylic acid ethyl ester		C16H17N3O2	283.326	CCN1C2=CC=CC=C2C3=CC(=C(N=C31)N)C(=O)OCC	RUWRGCBGNNYLCB-UHFFFAOYSA-N	InChI=1S/C16H17N3O2/c1-3-19-13-8-6-5-7-10(13)11-9-12(16(20)21-4-2)14(17)18-15(11)19/h5-9H,3-4H2,1-2H3,(H2,17,18)				lincs	LSM-22710;	;formula	C16H17N3O2
chebi:124008				N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		C29H42FN3O6S	KDWFAOIYLGHTDK-CLYWQNBRSA-N	InChI=1S/C29H42FN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21+,22+,28+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C	579.726		chebi:24995		lincs	LSM-35450;	;formula	C29H42FN3O6S
chebi:89202				DG(18:2(9Z,12Z)/20:4(8Z,11Z,14Z,17Z)/0:0)		1-Linoleoyl-2-eicsoate	Diacylglycerol(18:2n6/20:4n3)	DAG(18:2n6/20:4n3)	Diacylglycerol(18:2/20:4)	C41H68O5	Diacylglycerol	Diglyceride	DG(18:2n6/20:4n3)	DG(38:6)	DG(18:2/20:4)	DAG(18:2/20:4)	DG(18:2w6/20:4w3)	Diacylglycerol(38:6)	(2S)-1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	Diacylglycerol(18:2w6/20:4w3)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	640.977	1-Linoleoyl-2-eicsoic acid	DAG(18:2w6/20:4w3)	XQKXAZZSUMABAU-HKOSRXLCSA-N	DAG(38:6)	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-22,24,39,42H,3-4,6,8-10,15-16,20,23,25-38H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,21-18-,24-22-/t39-/m0/s1	1-Linoleoyl-2-eicsoatetraenoyl-sn-glycerol		chebi:18035		hmdb	HMDB07258;	;pmid	20671299;	;formula	C41H68O5
chebi:130232				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C31H39N3O5S	565.726	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	InChI=1S/C31H39N3O5S/c1-22-18-34(23(2)21-35)31(36)17-27-16-28(32-40(4,37)38)14-15-29(27)39-30(22)20-33(3)19-24-10-12-26(13-11-24)25-8-6-5-7-9-25/h5-16,22-23,30,32,35H,17-21H2,1-4H3/t22-,23+,30-/m0/s1	XYJNBNRQTGEDGH-BURCIIJTSA-N				lincs	LSM-41781;	;formula	C31H39N3O5S
chebi:99131				2-[(2R,4aS,12aR)-8-[[(3-methoxyanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-phenylethyl)acetamide		InChI=1S/C32H36N4O6/c1-36-27-13-12-25(19-30(37)33-16-15-21-7-4-3-5-8-21)42-29(27)20-41-28-14-11-23(18-26(28)31(36)38)35-32(39)34-22-9-6-10-24(17-22)40-2/h3-11,14,17-18,25,27,29H,12-13,15-16,19-20H2,1-2H3,(H,33,37)(H2,34,35,39)/t25-,27+,29+/m1/s1	572.653	UEIQSFPBDLFQGU-WBJKNQCFSA-N	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC(=CC=C4)OC)CC(=O)NCCC5=CC=CC=C5	C32H36N4O6				lincs	LSM-10510;	;formula	C32H36N4O6
chebi:66478				Sg17-1-4		[H][C@]1(CC(=O)OC(C)(O)[C@H](C)N1)[C@H](O)[C@H](O)C(=O)N[C@@H](CC(C)C)[C@]1([H])Cc2cccc(O)c2C(=O)O1	494.53480	(2S,3S)-2,3-dihydroxy-3-[(3S,5S)-2-hydroxy-2,3-dimethyl-7-oxo-1,4-oxazepan-5-yl]-N-{(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl]-3-methylbutyl}propanamide	C24H34N2O9	VWEGLEKHUIRPCH-BGAXJHJKSA-N	InChI=1S/C24H34N2O9/c1-11(2)8-14(17-9-13-6-5-7-16(27)19(13)23(32)34-17)26-22(31)21(30)20(29)15-10-18(28)35-24(4,33)12(3)25-15/h5-7,11-12,14-15,17,20-21,25,27,29-30,33H,8-10H2,1-4H3,(H,26,31)/t12-,14-,15-,17-,20-,21-,24?/m0/s1		chebi:38758	chebi:29347	chebi:35681	chebi:26878		patent	CN101029047;	;pmid	16915820;	;formula	C24H34N2O9;	;reaxys	10741764
chebi:72051				phosphatidylserine 32:1(1-)		phosphatidylserine(32:1)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS 32:1	C38H71NO10P	PS(32:1)	732.9448		chebi:57262		formula	C38H71NO10P
chebi:109847				3-[3-(4-methylphenyl)-6-oxo-1-pyridazinyl]-N-[2-(2-methyl-1-piperidinyl)ethyl]propanamide		382.500	C22H30N4O2	InChI=1S/C22H30N4O2/c1-17-6-8-19(9-7-17)20-10-11-22(28)26(24-20)15-12-21(27)23-13-16-25-14-4-3-5-18(25)2/h6-11,18H,3-5,12-16H2,1-2H3,(H,23,27)	CC1CCCCN1CCNC(=O)CCN2C(=O)C=CC(=N2)C3=CC=C(C=C3)C	SXORXEDYBXYZMG-UHFFFAOYSA-N				lincs	LSM-21275;	;formula	C22H30N4O2
chebi:126855				(2S,3R)-2-(hydroxymethyl)-3-phenyl-N-propyl-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptane-1-carboxamide		AWLFNFDCGKZKJX-HZPDHXFCSA-N	InChI=1S/C19H26F3N3O2/c1-2-9-23-17(27)25-15(11-26)16(14-6-4-3-5-7-14)18(25)12-24(13-18)10-8-19(20,21)22/h3-7,15-16,26H,2,8-13H2,1H3,(H,23,27)/t15-,16-/m1/s1	385.425	C19H26F3N3O2	CCCNC(=O)N1[C@@H]([C@H](C12CN(C2)CCC(F)(F)F)C3=CC=CC=C3)CO				lincs	LSM-38418;	;formula	C19H26F3N3O2
chebi:114410				2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(3-pyridinylmethyl)acetamide		WVVDBXVFBSGXAG-UHFFFAOYSA-N	C23H31N3O3S	InChI=1S/C23H31N3O3S/c1-17-12-18(2)23(19(3)13-17)30(28,29)26(21-9-5-4-6-10-21)16-22(27)25-15-20-8-7-11-24-14-20/h7-8,11-14,21H,4-6,9-10,15-16H2,1-3H3,(H,25,27)	CC1=CC(=C(C(=C1)C)S(=O)(=O)N(CC(=O)NCC2=CN=CC=C2)C3CCCCC3)C	429.577		chebi:35358		lincs	LSM-25870;	;formula	C23H31N3O3S
chebi:113626				1-[[(2R,3R)-9-(benzenesulfonamido)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	InChI=1S/C27H38N4O6S/c1-18(2)28-27(34)30(5)16-25-19(3)15-31(20(4)17-32)26(33)14-21-13-22(11-12-24(21)37-25)29-38(35,36)23-9-7-6-8-10-23/h6-13,18-20,25,29,32H,14-17H2,1-5H3,(H,28,34)/t19-,20+,25+/m1/s1	546.681	C27H38N4O6S	LNIIROWVVFKABQ-RNHFSVANSA-N		chebi:35358		lincs	LSM-25058;	;formula	C27H38N4O6S
chebi:125334				1-hydroxy-6-nitro-2-phenyl-3-indazol-2-iumcarbonitrile		AZMVVBDUDPIZOY-UHFFFAOYSA-N	C14H9N4O3	C1=CC=C(C=C1)[N+]2=C(C3=C(N2O)C=C(C=C3)[N+](=O)[O-])C#N	281.247	InChI=1S/C14H9N4O3/c15-9-14-12-7-6-11(18(20)21)8-13(12)17(19)16(14)10-4-2-1-3-5-10/h1-8,19H/q+1				lincs	LSM-36806;	;formula	C14H9N4O3
chebi:108964				3-[(2-chlorophenyl)methyl]-7-[4-[4-(trifluoromethyl)phenyl]-1-piperazinyl]triazolo[4,5-d]pyrimidine		473.882	C22H19ClF3N7	VYHOVKDOHANTRU-UHFFFAOYSA-N	C1CN(CCN1C2=CC=C(C=C2)C(F)(F)F)C3=NC=NC4=C3N=NN4CC5=CC=CC=C5Cl	InChI=1S/C22H19ClF3N7/c23-18-4-2-1-3-15(18)13-33-21-19(29-30-33)20(27-14-28-21)32-11-9-31(10-12-32)17-7-5-16(6-8-17)22(24,25)26/h1-8,14H,9-13H2				lincs	LSM-20362;	;formula	C22H19ClF3N7
chebi:59685				edaxadiene		TXBORCBWDUAHAC-AIQOQHTRSA-N	[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CCC(C)(O)C=C	3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-1-en-3-ol	290.48340	C20H34O	isotuberculosinol	nosyberkol	InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19?,20+/m0/s1		chebi:26878		pmid	15568794	21290071	20462237	21228491	19583202;	;formula	C20H34O;	;reaxys	20769504
chebi:114624				1-(2,4-dichlorophenyl)-3-(1,3,5-trimethyl-4-pyrazolyl)-2-propen-1-one		309.191	InChI=1S/C15H14Cl2N2O/c1-9-12(10(2)19(3)18-9)6-7-15(20)13-5-4-11(16)8-14(13)17/h4-8H,1-3H3	CC1=C(C(=NN1C)C)C=CC(=O)C2=C(C=C(C=C2)Cl)Cl	ZTGHPXIQAQTMOD-UHFFFAOYSA-N	C15H14Cl2N2O		chebi:23697		lincs	LSM-26086;	;formula	C15H14Cl2N2O
chebi:110165				2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol		C19H26O3	302.409	InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3	CQOQDQWUFQDJMK-UHFFFAOYSA-N	CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)O				lincs	LSM-21593;	;formula	C19H26O3
chebi:105330				5,6-dichloro-3-pyridinecarboxylic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester		InChI=1S/C13H10Cl2N2O4/c14-10-4-8(5-17-12(10)15)13(19)21-7-11(18)16-6-9-2-1-3-20-9/h1-5H,6-7H2,(H,16,18)	C13H10Cl2N2O4	C1=COC(=C1)CNC(=O)COC(=O)C2=CC(=C(N=C2)Cl)Cl	BCVHWIOZSQTJIV-UHFFFAOYSA-N	329.136		chebi:33859		lincs	LSM-16693;	;formula	C13H10Cl2N2O4
chebi:2933				Autumnolide		NWSWVIKHALGAER-KVLFNOHQSA-N	Autumnolide	C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@]2(C)[C@@H](O)[C@@H]3O[C@@H]3[C@@H]12	InChI=1S/C15H20O5/c1-5-4-7-8(6(2)14(18)19-7)12(16)15(3)9(5)10-11(20-10)13(15)17/h5,7-13,16-17H,2,4H2,1,3H3/t5-,7-,8-,9-,10-,11-,12+,13+,15-/m1/s1	C15H20O5	280.317		chebi:37667		cas	20505-32-2;	;kegg	C09346;	;knapsack	C00003223;	;formula	C15H20O5
chebi:50013				hydrobenzoin		InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H	IHPDTPWNFBQHEB-UHFFFAOYSA-N	C14H14O2	1,2-diphenylethane-1,2-diol	OC(C(O)c1ccccc1)c1ccccc1	214.25976				cas	492-70-6;	;beilstein	2050813;	;formula	C14H14O2
chebi:106449				1-cyclohexyl-3-[(4R,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4CC4	500.674	InChI=1S/C28H44N4O4/c1-19-15-32(16-21-10-11-21)20(2)18-36-25-13-12-23(30-28(34)29-22-8-6-5-7-9-22)14-24(25)27(33)31(3)17-26(19)35-4/h12-14,19-22,26H,5-11,15-18H2,1-4H3,(H2,29,30,34)/t19-,20-,26-/m1/s1	LAJHXMOWUUWHRC-XMERXJNXSA-N	C28H44N4O4		chebi:24995		lincs	LSM-17808;	;formula	C28H44N4O4
chebi:67418				cryptocaryol C		544.76080	CCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O	LCODPNNXGVNGAW-KVARLTFLSA-N	(5S,6S)-5-hydroxy-6-[(2S*,4S*,6S*,8S*,10R*)-2,4,6,8,10-pentahydroxypentacosyl]-5,6-dihydro-2H-pyran-2-one	C30H56O8	InChI=1S/C30H56O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(31)18-24(32)19-25(33)20-26(34)21-27(35)22-29-28(36)16-17-30(37)38-29/h16-17,23-29,31-36H,2-15,18-22H2,1H3/t23-,24+,25+,26+,27+,28+,29+/m1/s1		chebi:75885		reaxys	21548648;	;formula	C30H56O8;	;pmid	21539301
chebi:108974				N-(4-methylphenyl)-4-benzofuro[3,2-d]pyrimidinamine		CAZVRVVZXFTMFC-UHFFFAOYSA-N	InChI=1S/C17H13N3O/c1-11-6-8-12(9-7-11)20-17-16-15(18-10-19-17)13-4-2-3-5-14(13)21-16/h2-10H,1H3,(H,18,19,20)	CC1=CC=C(C=C1)NC2=NC=NC3=C2OC4=CC=CC=C43	275.305	C17H13N3O				lincs	LSM-20372;	;formula	C17H13N3O
chebi:30695				trichloridonitridomolybdenum		HXSUIOJRXKWNOL-UHFFFAOYSA-K	Cl3MoN	trichloridonitridomolybdenum	trichloridonitridomolybdenum(VI)	Cl[Mo](Cl)(Cl)#N	[MoCl3N]	216.30484	InChI=1S/3ClH.Mo.N/h3*1H;;/q;;;+3;/p-3	N#MoCl3				gmelin	81953;	;molbase	1359;	;formula	Cl3MoN
chebi:87788				beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer(3-)		[C@@H]1([C@@H]([C@H]([C@@H](O)[C@H](O1)CO)O)NC(C)=O)O[C@@H]2[C@H](O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])O)[H])C(=O)[O-])CO)O)[H])C(=O)[O-])[C@H]([C@H](O[C@@H]6[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]6O)O)CO)O[C@@H]2CO)O	ganglioside GT2(3-)	C72H117N5O42R	N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine		chebi:88078		formula	C72H117N5O42R
chebi:52946				Yo-Pro-3(2+)		C26H31N3O	4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]quinolinium	[H]C(=Cc1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12	InChI=1S/C26H31N3O/c1-27-24-14-7-8-15-25(24)30-26(27)16-9-11-21-17-19-28(18-10-20-29(2,3)4)23-13-6-5-12-22(21)23/h5-9,11-17,19H,10,18,20H2,1-4H3/q+2	Yo-Pro-3 dication	401.54380	JIYYUKBHTPHYQP-UHFFFAOYSA-N	3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzoxazol-3-ium	Yo-Pro-3 cation		chebi:35267		formula	C26H31N3O
chebi:99958				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[oxo(2-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CC=CC=N3)O	377.436	InChI=1S/C19H27N3O5/c1-2-20-18(24)9-14-6-7-16-17(27-14)12-26-11-13(23)10-22(16)19(25)15-5-3-4-8-21-15/h3-5,8,13-14,16-17,23H,2,6-7,9-12H2,1H3,(H,20,24)/t13-,14-,16-,17+/m1/s1	XTMFCURZJJHNFP-SRABZTEZSA-N	C19H27N3O5		chebi:26420	chebi:33859		lincs	LSM-11337;	;formula	C19H27N3O5
chebi:119439				LSM-30888		454.560	C26H34N2O5	InChI=1S/C26H34N2O5/c1-5-32-26(31)27(4)15-24-18(2)14-28(19(3)16-29)25(30)23-13-9-8-12-22(23)21-11-7-6-10-20(21)17-33-24/h6-13,18-19,24,29H,5,14-17H2,1-4H3/t18-,19+,24-/m1/s1	CCOC(=O)N(C)C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO1)[C@@H](C)CO)C	SVRUDDLQEWNAQN-YDIMBITNSA-N				lincs	LSM-30888;	;formula	C26H34N2O5
chebi:108000				6-methyl-2-[2-[(3-methyl-2-thiophenyl)methylidene]hydrazinyl]-1H-pyrimidin-4-one		248.306	C(=NNC1=NC(=O)C=C(N1)C)C2=C(C)C=CS2	C11H12N4OS	InChI=1S/C11H12N4OS/c1-7-3-4-17-9(7)6-12-15-11-13-8(2)5-10(16)14-11/h3-6H,1-2H3,(H2,13,14,15,16)	VARYQVLCDBKQNL-UHFFFAOYSA-N				lincs	LSM-19377;	;formula	C11H12N4OS
chebi:84849				ethyl myristate		InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h3-15H2,1-2H3	CCCCCCCCCCCCCC(=O)OCC	ethyl n-tetradecanoate	myristic acid ethyl ester	256.42410	ethyl myristate	MMKRHZKQPFCLLS-UHFFFAOYSA-N	ethyl tetradecanoate	C16H32O2		chebi:13209		cas	124-06-1;	;hmdb	HMDB34153;	;reaxys	1776382;	;formula	C16H32O2
chebi:84415				acetyltaurine		2-(acetylamino)ethanesulfonic acid	N-Acetyltaurine	2-acetamidoethanesulfonic acid	InChI=1S/C4H9NO4S/c1-4(6)5-2-3-10(7,8)9/h2-3H2,1H3,(H,5,6)(H,7,8,9)	C(CS(O)(=O)=O)NC(C)=O	167.185	CXJAAWRLVGAKDV-UHFFFAOYSA-N	C4H9NO4S		chebi:33551	chebi:22160		cas	19213-70-8;	;pmid	25833487	22228769	27520321;	;formula	C4H9NO4S;	;reaxys	1771406
chebi:130613				N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	InChI=1S/C29H47N5O5/c1-20-17-34(21(2)19-35)28(37)24-16-23(30-27(36)12-9-15-32(3)4)13-14-25(24)39-26(20)18-33(5)29(38)31-22-10-7-6-8-11-22/h13-14,16,20-22,26,35H,6-12,15,17-19H2,1-5H3,(H,30,36)(H,31,38)/t20-,21-,26+/m0/s1	C29H47N5O5	HVZAAXCGJPPTNA-ISJBWFOZSA-N	545.715				lincs	LSM-42162;	;formula	C29H47N5O5
chebi:97590				2-methoxy-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		491.602	VZMYSNMKMPUTCO-JKSBSHDWSA-N	InChI=1S/C24H33N3O6S/c1-16-13-25-17(2)15-33-20-11-10-18(12-19(20)24(28)27(3)14-22(16)32-5)26-34(29,30)23-9-7-6-8-21(23)31-4/h6-12,16-17,22,25-26H,13-15H2,1-5H3/t16-,17+,22-/m0/s1	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C	C24H33N3O6S		chebi:24995		lincs	LSM-8969;	;formula	C24H33N3O6S
chebi:48562				rauwolscine		isoyohimbine	BLGXFZZNTVWLAY-DIRVCLHFSA-N	methyl 17alpha-hydroxy-20alpha-yohimban-16beta-carboxylate	alpha-yohimbine	mesoyohimbine	InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1	rauwolscine	C21H26N2O3	354.44282	methyl (16beta,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylate	17alpha-hydroxy-20alpha-yohimban-16beta-carboxylic acid methyl ester	[H][C@]12CC[C@H](O)[C@@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2	corynanthidine		chebi:48565		cas	131-03-3;	;beilstein	97277;	;lincs	LSM-15381;	;formula	C21H26N2O3
chebi:79515				3-(Acetyloxy)-9-mercaptoandrosta-3,5-diene-11,17-dione		C21H26O4S	374.49400	AQIYOMKPFQCODB-NHUSPQTBSA-N	InChI=1S/C21H26O4S/c1-12(22)25-14-8-9-20(3)13(10-14)4-5-16-15-6-7-17(23)19(15,2)11-18(24)21(16,20)26/h4,10,15-16,26H,5-9,11H2,1-3H3/t15-,16-,19-,20-,21-/m0/s1	CC(=O)OC1=CC2=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC(=O)[C@]3(S)[C@@]2(C)CC1				kegg	C14992;	;formula	C21H26O4S
chebi:62566				CDP-1L-myo-inositol		5'-O-{hydroxy[(hydroxy{[(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]phosphoryl}cytidine	C15H25N3O16P2	InChI=1S/C15H25N3O16P2/c16-5-1-2-18(15(26)17-5)14-12(25)6(19)4(32-14)3-31-35(27,28)34-36(29,30)33-13-10(23)8(21)7(20)9(22)11(13)24/h1-2,4,6-14,19-25H,3H2,(H,27,28)(H,29,30)(H2,16,17,26)/t4-,6-,7-,8-,9+,10+,11+,12-,13-,14-/m1/s1	FWZKVMBRYZSGFS-WRUQXNMMSA-N	Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]3[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)n1	CDP-3D-myo-inositol	565.31700				pmid	17526717;	;formula	C15H25N3O16P2;	;metacyc	CPD-12855
chebi:93062				1-(3-bromophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine		YSJHUWULIFMJAJ-UHFFFAOYSA-N	C18H19BrN2O6S2	InChI=1S/C18H19BrN2O6S2/c19-14-2-1-3-15(12-14)28(22,23)20-6-8-21(9-7-20)29(24,25)16-4-5-17-18(13-16)27-11-10-26-17/h1-5,12-13H,6-11H2	503.390	C1CN(CCN1S(=O)(=O)C2=CC(=CC=C2)Br)S(=O)(=O)C3=CC4=C(C=C3)OCCO4		chebi:35358		lincs	LSM-3350;	;formula	C18H19BrN2O6S2
chebi:110804				1-(4-fluorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		NUZAMTOBMKNCBP-VVBPWWLESA-N	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C	C24H31FN4O4	458.527	InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-10-9-19(11-20(21)23(30)29(3)13-22(15)32-4)28-24(31)27-18-7-5-17(25)6-8-18/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22+/m1/s1		chebi:24995		lincs	LSM-22248;	;formula	C24H31FN4O4
chebi:119099				N-[(2R,3S,6R)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]propanamide		340.458	UDNDOFJZCBESNN-PMPSAXMXSA-N	C18H32N2O4	CCC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CC(=O)NCC2CCCCC2	InChI=1S/C18H32N2O4/c1-2-17(22)20-15-9-8-14(24-16(15)12-21)10-18(23)19-11-13-6-4-3-5-7-13/h13-16,21H,2-12H2,1H3,(H,19,23)(H,20,22)/t14-,15+,16+/m1/s1				lincs	LSM-30548;	;formula	C18H32N2O4
chebi:122877				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		HOUMZMKGURXYQW-YZBYQZESSA-N	C1COCCN1C(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	453.489	C24H27N3O6	InChI=1S/C24H27N3O6/c28-14-21-23-19(11-17(32-21)12-22(29)27-6-8-31-9-7-27)18-10-16(3-4-20(18)33-23)26-24(30)15-2-1-5-25-13-15/h1-5,10,13,17,19,21,23,28H,6-9,11-12,14H2,(H,26,30)/t17-,19-,21+,23+/m1/s1				lincs	LSM-34320;	;formula	C24H27N3O6
chebi:108594				5,7,8-trimethoxy-3-(4-methoxyphenyl)-1-benzopyran-4-one		InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)13-10-25-19-16(17(13)20)14(22-2)9-15(23-3)18(19)24-4/h5-10H,1-4H3	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3OC)OC)OC	342.343	C19H18O6	KCISFICQVCMQEX-UHFFFAOYSA-N		chebi:38756		lincs	LSM-19975;	;formula	C19H18O6
chebi:109908				(2R)-2-[(4R,5S)-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@@H]1CN(C)CC4CCOCC4)[C@H](C)CO	InChI=1S/C29H37FN2O5S/c1-21-17-32(22(2)20-33)38(34,35)29-11-9-23(8-10-25-6-4-5-7-26(25)30)16-27(29)37-28(21)19-31(3)18-24-12-14-36-15-13-24/h4-7,9,11,16,21-22,24,28,33H,12-15,17-20H2,1-3H3/t21-,22-,28-/m1/s1	WFHCWVTWIFSLHF-DQCZWYHMSA-N	544.680	C29H37FN2O5S				lincs	LSM-21335;	;formula	C29H37FN2O5S
chebi:79071		chebi:82733		selenoneine		selnoneine thione	C9H15N3O2Se	MTIQLELFQVCRSW-ZETCQYMHSA-N	selenoergothioneine	InChI=1S/C9H15N3O2Se/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1	(2S)-3-(2-selenoxo-2,3-dihydro-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate	276.19000	2-selenyl-N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine	C[N+](C)(C)[C@@H](Cc1c[nH][c](=[Se])[nH]1)C([O-])=O		chebi:84076		pmcid	PMC4117592;	;pmid	21540999	22129736	20388714	24828577	24197605	21331438	23434904;	;formula	C9H15N3O2Se	276.19000;	;reaxys	15579936
chebi:126334				N-[[(2R,3S,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-methoxyacetamide		HYTBDRSJFLLOBU-BJLQDIEVSA-N	C21H24N2O4	InChI=1S/C21H24N2O4/c1-27-14-19(25)22-12-17-20(15-8-4-2-5-9-15)18(13-24)23(17)21(26)16-10-6-3-7-11-16/h2-11,17-18,20,24H,12-14H2,1H3,(H,22,25)/t17-,18-,20-/m0/s1	COCC(=O)NC[C@H]1[C@@H]([C@@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3	368.427				lincs	LSM-37900;	;formula	C21H24N2O4
chebi:84688				Fe(III)-complexed hydroxamate siderophore		Fe(III)-hydroxamate siderophores	ferric-hydroxamate type siderophore	Fe(III)-complexed hydroxamate siderophores	ferric-hydroxamate type siderophores	Fe(III)-hydroxamate siderophore		chebi:28163		formula	
chebi:5200				Fusicoccin H		CC(C)C1=C2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](C)[C@@H]3CC[C@H](CO)\\C3=C\\[C@@]2(C)CC1	C26H42O8	482.608	FQPATHNUIPAADA-BXJVKJQWSA-N	Fusicoccin H	InChI=1S/C26H42O8/c1-12(2)15-7-8-26(4)9-17-14(10-27)5-6-16(17)13(3)20(29)24(19(15)26)34-25-23(32)22(31)21(30)18(11-28)33-25/h9,12-14,16,18,20-25,27-32H,5-8,10-11H2,1-4H3/b17-9-/t13-,14-,16+,18-,20-,21-,22+,23-,24-,25-,26-/m1/s1				cas	50906-51-9;	;kegg	C09093;	;knapsack	C00003427;	;formula	C26H42O8
chebi:123333				N-(2-benzimidazolylidenemethyl)-1,2,4-triazol-4-amine		C1=CC2=NC(=CNN3C=NN=C3)N=C2C=C1	InChI=1S/C10H8N6/c1-2-4-9-8(3-1)14-10(15-9)5-13-16-6-11-12-7-16/h1-7,13H	212.211	C10H8N6	GNSKRDLBNCRMFU-UHFFFAOYSA-N				lincs	LSM-34776;	;formula	C10H8N6
chebi:129025				(1S)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-N1'-propylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide		SOSOVIUQWTYAEV-OAQYLSRUSA-N	InChI=1S/C26H30FN5O4/c1-3-10-28-24(34)31-13-26(14-31)15-32(25(35)29-17-6-4-16(27)5-7-17)21(12-33)23-22(26)19-9-8-18(36-2)11-20(19)30-23/h4-9,11,21,30,33H,3,10,12-15H2,1-2H3,(H,28,34)(H,29,35)/t21-/m1/s1	495.547	CCCNC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)NC5=CC=C(C=C5)F	C26H30FN5O4				lincs	LSM-40577;	;formula	C26H30FN5O4
chebi:61815				alpha-D-Galp-(1->2)-alpha-D-Galp-(1->6)-[alpha-D-Galp-(1->2)]-alpha-D-Galp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp		InChI=1S/C42H72O36/c43-1-8-15(48)22(55)28(61)37(69-8)76-33-25(58)18(51)11(4-46)72-40(33)66-6-13-20(53)27(60)35(78-39-30(63)24(57)17(50)10(3-45)71-39)42(74-13)75-32-21(54)14(68-36(65)31(32)64)7-67-41-34(26(59)19(52)12(5-47)73-41)77-38-29(62)23(56)16(49)9(2-44)70-38/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15+,16-,17+,18+,19-,20+,21-,22+,23+,24+,25+,26+,27+,28-,29+,30-,31+,32+,33-,34+,35-,36+,37-,38-,39-,40+,41+,42-/m1/s1	alpha-D-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)]-alpha-D-galactopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranose	alpha-D-Gal-(1->2)-[alpha-D-Gal-(1->2)-alpha-D-Gal-(1->6)]-alpha-D-Gal-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man	LKNCMDDWQNEQSA-NUTJDVAHSA-N	C42H72O36	1152.99950	alpha-D-Gal-(1->2)-[alpha-Gal-(1->2)-alpha-Gal-(1->6)]-alpha-Gal-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man	alpha-D-Galp-(1->2)-[alpha-D-Galp-(1->2)-alpha-D-Galp-(1->6)]-alpha-D-Galp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp	alpha-D-galactosyl-(1->2)-[alpha-D-galactosyl-(1->2)-alpha-D-galactosyl-(1->6)]-alpha-D-galactosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannose	alpha-Gal(1-2)-alpha-Gal(1-6)-[alpha-Gal(1-2)]-alpha-Gal(1-3)[alpha-Man(1-2)-alpha-Man(1-6)]-alpha-Man	Gal(1-2)Gal(1-6)-[Gal(1-2)]Gal(1-3)[Man(1-2)-Man(1-6)]Man	OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](O[C@@H]3[C@H](O)[C@@H](O)O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H]3O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	alpha-Galp(1-2)-alpha-Galp(1-6)-[alpha-Galp(1-2)]-alpha-Galp(1-3)[alpha-Manp(1-2)-alpha-Manp(1-6)]-alpha-Manp				pmid	7818483;	;formula	C42H72O36
chebi:84225				2-(4-methoxyphenyl)propan-2-ol		COc1ccc(cc1)C(C)(C)O	C10H14O2	166.21700	BFXOWZOXTDBCHP-UHFFFAOYSA-N	InChI=1S/C10H14O2/c1-10(2,11)8-4-6-9(12-3)7-5-8/h4-7,11H,1-3H3	2-(4-methoxyphenyl)propan-2-ol	4-methoxy-alpha,alpha-dimethylbenzyl alcohol		chebi:25235	chebi:26878		cas	7428-99-1;	;reaxys	2043337;	;formula	C10H14O2;	;pmid	25518943
chebi:51008				(1S,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol		O[C@H]1C=CC=C(C=C)[C@H]1O	C8H10O2	VQKKVCTZENPFCZ-JGVFFNPUSA-N	138.16380	InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2/t7-,8+/m0/s1	(1S,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol		chebi:28980		beilstein	4374725;	;formula	C8H10O2
chebi:121498				5-(4-methoxyanilino)-2-[(3-methylphenoxy)methyl]-4-oxazolecarbonitrile		VAUQZYVHGDOEDQ-UHFFFAOYSA-N	C19H17N3O3	335.357	InChI=1S/C19H17N3O3/c1-13-4-3-5-16(10-13)24-12-18-22-17(11-20)19(25-18)21-14-6-8-15(23-2)9-7-14/h3-10,21H,12H2,1-2H3	CC1=CC(=CC=C1)OCC2=NC(=C(O2)NC3=CC=C(C=C3)OC)C#N		chebi:51683		lincs	LSM-32941;	;formula	C19H17N3O3
chebi:78325				13,14-dihydro-15-oxolipoxin A4(1-)		(5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11-trienoate	CCCCCC(=O)CC\\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O	InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,10,14,18-19,22-23H,2-3,8-9,11-13,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,14-10+/t18-,19+/m1/s1	351.45770	C20H31O5	FPRPRBFSKMFXRV-JWVNNVTNSA-M	15-oxo-(5S,6R)-dihydroxy-(7E,9E,11Z)-eicosatrienoate		chebi:76567	chebi:59835	chebi:59836	chebi:62937	chebi:57560		formula	C20H31O5
chebi:104023				2-[3-(2-quinolinylmethoxy)anilino]benzoic acid		C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=CC(=C3)NC4=CC=CC=C4C(=O)O	C23H18N2O3	LMPZHLXYBWGGNT-UHFFFAOYSA-N	370.401	InChI=1S/C23H18N2O3/c26-23(27)20-9-2-4-11-22(20)24-17-7-5-8-19(14-17)28-15-18-13-12-16-6-1-3-10-21(16)25-18/h1-14,24H,15H2,(H,26,27)				lincs	LSM-15379;	;formula	C23H18N2O3
chebi:95796				(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C28H39N3O5/c1-19-15-31(20(2)18-32)28(33)24-13-22(23-7-5-6-8-25(23)34-4)14-29-27(24)36-26(19)17-30(3)16-21-9-11-35-12-10-21/h5-8,13-14,19-21,26,32H,9-12,15-18H2,1-4H3/t19-,20-,26-/m0/s1	BVGZNQUUZDWJPB-DYLHXGEVSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	C28H39N3O5	497.627				lincs	LSM-7175;	;formula	C28H39N3O5
chebi:129089				4-chloro-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		XCDXHIWIDBQVIT-JALBGMRZSA-N	InChI=1S/C36H48ClN3O7S/c1-25-21-40(26(2)24-41)36(42)33-20-30(38-48(43,44)32-16-11-29(37)12-17-32)13-18-34(33)47-27(3)8-6-7-19-46-35(25)23-39(4)22-28-9-14-31(45-5)15-10-28/h9-18,20,25-27,35,38,41H,6-8,19,21-24H2,1-5H3/t25-,26-,27+,35+/m0/s1	702.303	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	C36H48ClN3O7S		chebi:24995		lincs	LSM-40641;	;formula	C36H48ClN3O7S
chebi:60322				3-O-sulfo-beta-D-GlcA-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc		3-O-sulfo-beta-D-GlcpA-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc	HNK-1 carbohydrate epitope	639.53600	AKXIYZBZYOTHPH-SKSRJFFGSA-N	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]3O)C(O)=O)[C@H]2O)[C@@H]1O	3-O-sulfo-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	InChI=1S/C20H33NO20S/c1-4(24)21-7-9(26)13(6(3-23)36-18(7)32)38-19-11(28)14(8(25)5(2-22)37-19)39-20-12(29)15(41-42(33,34)35)10(27)16(40-20)17(30)31/h5-16,18-20,22-23,25-29,32H,2-3H2,1H3,(H,21,24)(H,30,31)(H,33,34,35)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+,15+,16+,18?,19+,20-/m1/s1	C20H33NO20S		chebi:37909		pmid	8798480	12472892;	;formula	C20H33NO20S
chebi:116288				6-methyl-3-(prop-2-enylthio)-5H-[1,2,4]triazino[5,6-b]indole		C13H12N4S	256.328	CC1=CC=CC2=C1NC3=C2N=NC(=N3)SCC=C	DSNPRSDQOUSZDD-UHFFFAOYSA-N	InChI=1S/C13H12N4S/c1-3-7-18-13-15-12-11(16-17-13)9-6-4-5-8(2)10(9)14-12/h3-6H,1,7H2,2H3,(H,14,15,17)				lincs	LSM-27743;	;formula	C13H12N4S
chebi:44841				2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-one		6-hydroxymethyl-7,8-dihydropterin	InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)	2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4(3H)-one	195.17870	2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE	C7H9N5O2	Nc1nc2NCC(CO)=Nc2c(=O)[nH]1	CQQNNQTXUGLUEV-UHFFFAOYSA-N				pdbechem	PH2;	;kegg	C01300;	;reaxys	5018822;	;formula	C7H9N5O2
chebi:50532				(S)-beta-alanopine		OAWHMSFCLIYBHE-BYPYZUCNSA-N	C6H11NO4	C[C@H](NCCC(O)=O)C(O)=O	N-(2-carboxyethyl)-L-alanine	161.15588	InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1	(2S)-2-[(2-carboxyethyl)amino]propanoic acid		chebi:15337		beilstein	6775317;	;formula	C6H11NO4
chebi:70169		chebi:7481		Narciclasine		Lycoricidinol	InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1	307.25550	Narciclasine	Lycoricidin-A	(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one	[H][C@@]12NC(=O)c3c(O)c4OCOc4cc3C1=C[C@H](O)[C@@H](O)[C@H]2O	LZAZURSABQIKGB-AEKGRLRDSA-N	C14H13NO7				lincs	LSM-4934;	;kegg	C08533;	;formula	C14H13NO7;	;cas	29477-83-6;	;pmid	21105682;	;knapsack	C00001577
chebi:86783				lignin cw compound-247		InChI=1S/C20H22O6/c1-11-7-15(19(25-13(3)21)17(9-11)23-5)16-8-12(2)10-18(24-6)20(16)26-14(4)22/h7-10H,1-6H3	CC1=CC(C=2C=C(C)C=C(C2OC(C)=O)OC)=C(C(=C1)OC)OC(C)=O	FWUYITQJRGFYDK-UHFFFAOYSA-N	358.141638424	C20H22O6				formula	C20H22O6
chebi:62624				5-hydroxy-L-kynurenine zwitterion		InChI=1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)/t8-/m0/s1	224.21330	L-3-hydroxykynurenine	C10H12N2O4	3-hydroxy-kynurenine	5-hydroxy-L-kynurenine	OTDQYOVYQQZAJL-QMMMGPOBSA-N	Nc1ccc(O)cc1C(=O)C[C@H]([NH3+])C([O-])=O				metacyc	3-HYDROXY-L-KYNURENINE;	;formula	C10H12N2O4
chebi:41911				5-heptyl-6-hydroxy-1,3-benzothiazole-4,7-dione		[H]OC1=C(C(=O)c2nc([H])sc2C1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]	279.35572	C14H17NO3S	5-HEPTYL-6-HYDROXY-1,3-BENZOTHIAZOLE-4,7-DIONE	5-heptyl-6-hydroxy-1,3-benzothiazole-4,7-dione	InChI=1S/C14H17NO3S/c1-2-3-4-5-6-7-9-11(16)10-14(19-8-15-10)13(18)12(9)17/h8,17H,2-7H2,1H3	CAPIRLKYURUNFL-UHFFFAOYSA-N				pdbechem	DBT;	;formula	C14H17NO3S
chebi:17512		chebi:25262	chebi:6862	chebi:14594		methyl 2-O-alpha-L-fucopyranosyl-beta-D-galactoside		methyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside	ZUPSABSQBFCIOU-IBVRSMRASA-N	InChI=1S/C13H24O10/c1-4-6(15)8(17)10(19)12(21-4)23-11-9(18)7(16)5(3-14)22-13(11)20-2/h4-19H,3H2,1-2H3/t4-,5+,6+,7-,8+,9-,10-,11+,12-,13+/m0/s1	C13H24O10	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside	340.32366		chebi:28034		kegg	G10523	C04698;	;formula	C13H24O10
chebi:67833				norpinguisone		SVKFQPIEJUCJEM-DVYJOKAKSA-N	C13H16O2	[H][C@@]12CC[C@@H](C)[C@]1(C)Cc1occc1C2=O	InChI=1S/C13H16O2/c1-8-3-4-10-12(14)9-5-6-15-11(9)7-13(8,10)2/h5-6,8,10H,3-4,7H2,1-2H3/t8-,10+,13+/m1/s1	204.26490				pmid	21384863;	;formula	C13H16O2
chebi:108683				N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		VGGDTLLTAGJVNH-UXWDXCIHSA-N	InChI=1S/C31H49N5O6/c1-22-19-36(23(2)21-37)30(39)18-24-17-26(32-29(38)11-12-35-13-15-41-16-14-35)9-10-27(24)42-28(22)20-34(3)31(40)33-25-7-5-4-6-8-25/h9-10,17,22-23,25,28,37H,4-8,11-16,18-21H2,1-3H3,(H,32,38)(H,33,40)/t22-,23-,28+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	C31H49N5O6	587.752				lincs	LSM-20082;	;formula	C31H49N5O6
chebi:127279				[(1S)-7-methoxy-1'-(pyridin-4-ylmethyl)-2-(2-thiazolylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		InChI=1S/C25H27N5O2S/c1-32-18-2-3-19-20(10-18)28-24-21(13-31)30(12-22-27-8-9-33-22)16-25(23(19)24)14-29(15-25)11-17-4-6-26-7-5-17/h2-10,21,28,31H,11-16H2,1H3/t21-/m1/s1	MOEADTRWTJDHBC-OAQYLSRUSA-N	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)CC5=CC=NC=C5)CC6=NC=CS6)CO	461.581	C25H27N5O2S				lincs	LSM-38839;	;formula	C25H27N5O2S
chebi:100929				2-[(1S,3S,4aR,9aS)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(phenylmethyl)acetamide		C28H29N3O5	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4)CO)CC(=O)NCC5=CC=CC=C5	487.548	InChI=1S/C28H29N3O5/c32-17-25-27-23(14-21(35-25)15-26(33)29-16-18-7-3-1-4-8-18)22-13-20(11-12-24(22)36-27)31-28(34)30-19-9-5-2-6-10-19/h1-13,21,23,25,27,32H,14-17H2,(H,29,33)(H2,30,31,34)/t21-,23+,25-,27-/m0/s1	HYQMBLXITOJPAN-HFFYFMGZSA-N				lincs	LSM-12302;	;formula	C28H29N3O5
chebi:102237				LSM-13593		476.572	CCCN1[C@@H]2CN3C(=CC=C(C3=O)C4=CN=CC=C4)[C@H]1[C@H]([C@@H]2CO)C(=O)NCCC5=CN(C=N5)C	C26H32N6O3	InChI=1S/C26H32N6O3/c1-3-11-31-22-14-32-21(7-6-19(26(32)35)17-5-4-9-27-12-17)24(31)23(20(22)15-33)25(34)28-10-8-18-13-30(2)16-29-18/h4-7,9,12-13,16,20,22-24,33H,3,8,10-11,14-15H2,1-2H3,(H,28,34)/t20-,22-,23+,24+/m1/s1	HJZHDZIYUXDLGN-AZOUXBGGSA-N				lincs	LSM-13593;	;formula	C26H32N6O3
chebi:7888				Paederoside		CSC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@H]23	OJISWUQNQQWEND-FCVLBCLDSA-N	InChI=1S/C18H22O11S/c1-30-18(24)26-4-6-2-8-11-7(15(23)27-8)5-25-16(10(6)11)29-17-14(22)13(21)12(20)9(3-19)28-17/h2,5,8-14,16-17,19-22H,3-4H2,1H3/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1	C18H22O11S	446.427	Paederoside				cas	20547-45-9;	;kegg	C09795;	;knapsack	C00003094;	;formula	C18H22O11S
chebi:131062				LSM-42610		C28H34N2O4S	CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N(C23CN(C3)C(=O)C4CCCC4)S(=O)(=O)CC5=CC=CC=C5)CO	494.648	InChI=1S/C28H34N2O4S/c1-2-8-21-13-15-23(16-14-21)26-25(17-31)30(35(33,34)18-22-9-4-3-5-10-22)28(26)19-29(20-28)27(32)24-11-6-7-12-24/h2-5,8-10,13-16,24-26,31H,6-7,11-12,17-20H2,1H3/t25-,26-/m0/s1	GRSRLIGAFUQZLD-UIOOFZCWSA-N				lincs	LSM-42610;	;formula	C28H34N2O4S
chebi:76378				(R)-3-hydroxycerotoyl-CoA(4-)		GBMJOTOUUWGTIA-CSLACTSSSA-J	C47H82N7O18P3S	InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-4/t35-,36-,40-,41-,42+,46-/m1/s1	(3R)-hydroxyhexacosanoyl-CoA	1158.17600	(R)-3-hydroxyhexacosanoyl-CoA(4-)	(R)-3-hydroxycerotoyl-coenzyme A(4-)	(R)-3-hydroxyhexacosanoyl-coenzyme A(4-)	(R)-3-OH-C26:0-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxyhexacosanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:84948	chebi:57319	chebi:65102		metacyc	CPD-14278;	;formula	C47H82N7O18P3S
chebi:36038				icosa-7,9,11,14-tetraenoic acid		CDCGSBZGVNFCSW-UHFFFAOYSA-N	C18:4 n-6,9,11,13	7,9,11,14-18:4	eicosa-7,9,11,14-tetraenoic acid	7,9,11,14-eicosatetraenoic acids	7,9,11,14-icosatetraenoic acid	[H]C(CC=C([H])C=C([H])C=C([H])CCCCCC(O)=O)=CCCCCC	icosa-7,9,11,14-tetraenoic acids	InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-14H,2-5,8,15-19H2,1H3,(H,21,22)	eicosa-7,9,11,14-tetraenoic acids	C20H32O2	304.46688	7,9,11,14-icosatetraenoic acids	icosa-7,9,11,14-tetraenoic acid	7,9,11,14-eicosatetraenoic acid		chebi:36033		formula	C20H32O2
chebi:73960				1-phenyl-3-(phenylsulfonyl)-2-propen-1-one		C15H12O3S	272.31900	3-(Phenylsulfonyl)acrylophenone	(2E)-1-phenyl-3-(phenylsulfonyl)prop-2-en-1-one	O=C(\\C=C\\S(=O)(=O)c1ccccc1)c1ccccc1	KPWYLVJFIPLFCW-VAWYXSNFSA-N	InChI=1S/C15H12O3S/c16-15(13-7-3-1-4-8-13)11-12-19(17,18)14-9-5-2-6-10-14/h1-12H/b12-11+		chebi:76224	chebi:51689		kegg	C15077;	;reaxys	2214675;	;formula	C15H12O3S
chebi:85983				butyl octadecanoate		340.58360	C22H44O2	Butyl stearate	InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3	Butyl octadecylate	CCCCCCCCCCCCCCCCCC(=O)OCCCC	butyl octadecanoate	N-Butyl stearate	ULBTUVJTXULMLP-UHFFFAOYSA-N		chebi:35748		cas	123-95-5;	;hmdb	HMDB40290;	;reaxys	1792866;	;formula	C22H44O2
chebi:60720				sodium silicate		NTHWMYGWWRZVTN-UHFFFAOYSA-N	Sodium polysilicate	Sodium siliconate	Sodium silicate glass	Na2O3Si	sodium metasilicate	[Na+].[Na+].[O-][Si]([O-])=O	122.06320	disodium oxosilanediolate	InChI=1S/2Na.O3Si/c;;1-4(2)3/q2*+1;-2	Sodium sesquisilicate				wikipedia	Sodium_silicate;	;cas	1344-09-8;	;reaxys	11343143;	;formula	Na2O3Si;	;pmid	8991630
chebi:58173				L-gamma-glutamyl-L-cysteinate(1-)		C8H13N2O5S	L-gamma-glutamyl-L-cysteinate	[NH3+][C@@H](CCC(=O)N[C@@H](CS)C([O-])=O)C([O-])=O	249.26400	InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/p-1/t4-,5-/m0/s1	RITKHVBHSGLULN-WHFBIAKZSA-M	(2S)-2-azaniumyl-5-{[(1R)-1-carboxylato-2-sulfanylethyl]amino}-5-oxopentanoate	L-gamma-glutamyl-L-cysteine	L-gamma-glutamyl-L-cysteinate anion				formula	C8H13N2O5S
chebi:122022				1-(4-nitrophenyl)-3-[(1,3,3-trimethyl-2-indolylidene)methyl]pyrrolidine-2,5-dione		CC1(C2=CC=CC=C2N(C1=CC3CC(=O)N(C3=O)C4=CC=C(C=C4)[N+](=O)[O-])C)C	InChI=1S/C22H21N3O4/c1-22(2)17-6-4-5-7-18(17)23(3)19(22)12-14-13-20(26)24(21(14)27)15-8-10-16(11-9-15)25(28)29/h4-12,14H,13H2,1-3H3	JXRMRWYQQYIQGI-UHFFFAOYSA-N	391.421	C22H21N3O4				lincs	LSM-33465;	;formula	C22H21N3O4
chebi:74351		chebi:74734		aclacinomycin T		doxypyrromycin	569.59960	1-deoxypyrromycin	C30H35NO10	methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate	InChI=1S/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/t13-,17-,19-,20-,24-,25+,30+/m0/s1	LJZPVWKMAYDYAS-QKKPTTNWSA-N	aclacinomycin T	MA 144T1	methyl (1R,2R,4S)-4-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate	aklavin	Rhodosaminyl-aklavinone	NSC 100290	CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC	aklavine	antibiotic MA 144T1		chebi:25248	chebi:26878	chebi:51286		kegg	C18634;	;formula	C30H35NO10;	;cas	60504-57-6;	;patent	US7544712	US2009149545;	;pmid	13345780	12878604	12427929	348304	11934504	591449	11004563;	;reaxys	4898215
chebi:100442				LSM-11817		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H]4CCCN4C)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C32H42N4O4/c1-21-17-36(22(2)19-37)32(39)30-29(25-13-8-9-14-26(25)35(30)5)24-12-7-6-11-23(24)20-40-28(21)18-34(4)31(38)27-15-10-16-33(27)3/h6-9,11-14,21-22,27-28,37H,10,15-20H2,1-5H3/t21-,22+,27-,28-/m0/s1	QNPXTRYBNJAKIP-DEQMQSMYSA-N	C32H42N4O4	546.701				lincs	LSM-11817;	;formula	C32H42N4O4
chebi:111060				4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		NSUWFWDPIIGHAU-RGYUWNBKSA-N	562.785	C31H54N4O5	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	InChI=1S/C31H54N4O5/c1-8-16-34(7)21-29-23(2)20-35(24(3)22-36)31(38)27-19-26(32-30(37)13-11-17-33(5)6)14-15-28(27)40-25(4)12-9-10-18-39-29/h14-15,19,23-25,29,36H,8-13,16-18,20-22H2,1-7H3,(H,32,37)/t23-,24-,25+,29+/m0/s1		chebi:24995		lincs	LSM-22503;	;formula	C31H54N4O5
chebi:106798				4-[[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C32H47N3O6/c1-22-18-35(23(2)21-36)31(37)28-17-27(33(4)5)14-15-29(28)41-24(3)9-7-8-16-40-30(22)20-34(6)19-25-10-12-26(13-11-25)32(38)39/h10-15,17,22-24,30,36H,7-9,16,18-21H2,1-6H3,(H,38,39)/t22-,23-,24-,30-/m1/s1	JGZXBABAHUXSMS-NULUGNBJSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O	569.733	C32H47N3O6		chebi:24995		lincs	LSM-18153;	;formula	C32H47N3O6
chebi:63965				7-chlorokynurenic acid		InChI=1S/C10H6ClNO3/c11-5-1-2-6-7(3-5)12-8(10(14)15)4-9(6)13/h1-4H,(H,12,13)(H,14,15)	7-Cl-KYNA	7-chloro-4-hydroxy-2-carboxyquinoline	7-chloro-4-hydroxyquinoline-2-carboxylic acid	OC(=O)c1cc(O)c2ccc(Cl)cc2n1	7-CKA	C10H6ClNO3	223.61300	UAWVRVFHMOSAPU-UHFFFAOYSA-N		chebi:26512		cas	18000-24-3;	;lincs	LSM-24944;	;pmid	11224142;	;formula	C10H6ClNO3;	;reaxys	185645
chebi:69219				fatsicarpain D		CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC=C4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O	InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8-9,20-21,23,31H,10-18H2,1-7H3,(H,32,33)/t20-,21-,23+,27-,28+,29+,30-/m0/s1	KICUTMUDQMLBSF-DDJNVBRHSA-N	C30H46O3	(3alpha)-3-hydroxyoleana-9(11),12-dien-28-oic acid	454.68440		chebi:35868		pmid	21766884;	;formula	C30H46O3;	;reaxys	21876584
chebi:58035				1D-3-ammmonio-1-guanidiniumyl-1,3-dideoxy-scyllo-inositol(2+)		1D-3-ammmonio-1-guanidiniumyl-1,3-dideoxy-scyllo-inositol dication	NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O	FXXWDCNDGPHMNA-FUHDGFEASA-P	222.24220	C7H18N4O4	InChI=1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/p+2/t1-,2+,3-,4+,5-,6-/m0/s1		chebi:60251		formula	C7H18N4O4
chebi:83001				(9-methyldecyl)sulfamate		C11H24NO3S	CC(C)CCCCCCCCNS([O-])(=O)=O	(9-methyldecyl)sulfamate	GAYAKNYWWOBJHZ-UHFFFAOYSA-M	250.37900	InChI=1S/C11H25NO3S/c1-11(2)9-7-5-3-4-6-8-10-12-16(13,14)15/h11-12H,3-10H2,1-2H3,(H,13,14,15)/p-1		chebi:61660		reaxys	15864354;	;formula	C11H24NO3S;	;pmid	18175994
chebi:35902		chebi:35178	chebi:35901		oxo monocarboxylic acid anion		oxo monocarboxylic acid anions		chebi:35757	chebi:35903		
chebi:129521				1-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		C27H36Cl2N4O4	551.506	FCCAVEYMXYQNMW-RHGYRFJNSA-N	InChI=1S/C27H36Cl2N4O4/c1-16(2)30-27(36)31-23-8-6-7-20-25(23)37-24(17(3)12-33(26(20)35)18(4)15-34)14-32(5)13-19-9-10-21(28)22(29)11-19/h6-11,16-18,24,34H,12-15H2,1-5H3,(H2,30,31,36)/t17-,18+,24-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO		chebi:23697		lincs	LSM-41072;	;formula	C27H36Cl2N4O4
chebi:124822				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		InChI=1S/C34H41N3O4/c1-23-19-37(24(2)22-38)33(39)18-29-17-30(35-34(40)28-13-14-28)15-16-31(29)41-32(23)21-36(3)20-25-9-11-27(12-10-25)26-7-5-4-6-8-26/h4-12,15-17,23-24,28,32,38H,13-14,18-22H2,1-3H3,(H,35,40)/t23-,24-,32+/m1/s1	C34H41N3O4	VPBPSAFWKPFOOJ-LFQYBHLRSA-N	555.708	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO				lincs	LSM-36264;	;formula	C34H41N3O4
chebi:118419				N-[2-[(2S,5R,6S)-5-[[(3-chloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-oxanecarboxamide		C21H30ClN3O5	PBAPATWUXUNVNP-IPMKNSEASA-N	439.934	C1C[C@H]([C@H](O[C@@H]1CCNC(=O)C2CCOCC2)CO)NC(=O)NC3=CC(=CC=C3)Cl	InChI=1S/C21H30ClN3O5/c22-15-2-1-3-16(12-15)24-21(28)25-18-5-4-17(30-19(18)13-26)6-9-23-20(27)14-7-10-29-11-8-14/h1-3,12,14,17-19,26H,4-11,13H2,(H,23,27)(H2,24,25,28)/t17-,18+,19+/m0/s1				lincs	LSM-29868;	;formula	C21H30ClN3O5
chebi:65940				gaboroquinone A		450.39430	C24H18O9	1-(3-acetyl-4,6-dihydroxy-2-methoxyphenyl)-4,5-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione	InChI=1S/C24H18O9/c1-9(26)16-14(29)7-15(30)20(24(16)33-2)17-10(8-25)6-13(28)19-21(17)22(31)11-4-3-5-12(27)18(11)23(19)32/h3-7,25,27-30H,8H2,1-2H3	KUDYATBIEOTCGT-UHFFFAOYSA-N	COc1c(C(C)=O)c(O)cc(O)c1-c1c(CO)cc(O)c2C(=O)c3c(O)cccc3C(=O)c12		chebi:37484	chebi:25235	chebi:51867	chebi:76224		reaxys	11164249;	;formula	C24H18O9;	;pmid	12193014
chebi:67740				(6E)-neomanoalide		(2R)-3-(hydroxymethyl)-2-[(2E,6E)-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-2H-furan-5-one	C25H38O4	VOZHIXNCTBMKNV-KXUMGZKHSA-N	C\\C(CCC1=C(C)CCCC1(C)C)=C/CC\\C(CO)=C/C[C@H]1OC(=O)C=C1CO	402.56680	InChI=1S/C25H38O4/c1-18(10-12-22-19(2)8-6-14-25(22,3)4)7-5-9-20(16-26)11-13-23-21(17-27)15-24(28)29-23/h7,11,15,23,26-27H,5-6,8-10,12-14,16-17H2,1-4H3/b18-7+,20-11+/t23-/m1/s1		chebi:49193		pmid	21548579;	;formula	C25H38O4
chebi:33787				beryllium dihydride		11.02806	InChI=1S/Be.2H	[H][Be][H]	beryllium hydride	[BeH2]	RWASOQSEFLDYLC-UHFFFAOYSA-N	beryllium dihydride	BeH2				cas	7787-52-2	7440-41-7;	;kegg	C16460;	;gmelin	28;	;formula	BeH2
chebi:109565				2-[[5-(2-furanyl)-1,3,4-oxadiazol-2-yl]thio]-1-(2-methoxyphenyl)ethanone		COC1=CC=CC=C1C(=O)CSC2=NN=C(O2)C3=CC=CO3	316.333	InChI=1S/C15H12N2O4S/c1-19-12-6-3-2-5-10(12)11(18)9-22-15-17-16-14(21-15)13-7-4-8-20-13/h2-8H,9H2,1H3	GHTPRJLCWBZZIL-UHFFFAOYSA-N	C15H12N2O4S		chebi:76224		lincs	LSM-20993;	;formula	C15H12N2O4S
chebi:90727				L-glutamyl-L-glutamic acid 2-naphthylamide		L-Glu-L-Glu 2-naphthylamide	InChI=1S/C20H23N3O6/c21-15(7-9-17(24)25)19(28)23-16(8-10-18(26)27)20(29)22-14-6-5-12-3-1-2-4-13(12)11-14/h1-6,11,15-16H,7-10,21H2,(H,22,29)(H,23,28)(H,24,25)(H,26,27)/t15-,16-/m0/s1	FISYZJITBVGXRR-HOTGVXAUSA-N	glutamylglutamic acid 2-naphthylamide	Glu-Glu 2-naphthylamide	L-alpha-glutamyl-N-naphthalen-2-yl-L-alpha-glutamine	401.414	C20H23N3O6	C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)CCC(=O)O		chebi:46761	chebi:88330		formula	C20H23N3O6
chebi:76469				(2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4-)		(2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA	ALJKNJFIRAHTKQ-SXPOZTQLSA-J	(2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,13Z,16Z,19Z,22Z,25Z)-octacosa-2,13,16,19,22,25-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C49H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,28-29,36-38,42-44,48,59-60H,4,7,10,13,16,19-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,29-28+/t38-,42-,43-,44+,48-/m1/s1	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C49H74N7O17P3S	1158.13500		chebi:58856		formula	C49H74N7O17P3S
chebi:76008				poly[d(TC)]		poly[d(5'-TC-3')]	H2O.(C19H25N5O13P2)n	poly[TC]	poly(TC)		chebi:75980		pmid	7509814;	;formula	H2O.(C19H25N5O13P2)n
chebi:96703				N-[[(2R,3R)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3F)O[C@H]1CN(C)C(=O)C4CCCCC4)[C@@H](C)CO	C30H36FN3O4	521.624	SOBUUYUTYHYENZ-BUEREQSYSA-N	InChI=1S/C30H36FN3O4/c1-20-17-34(21(2)19-35)30(37)25-15-22(13-14-23-9-7-8-12-26(23)31)16-32-28(25)38-27(20)18-33(3)29(36)24-10-5-4-6-11-24/h7-9,12,15-16,20-21,24,27,35H,4-6,10-11,17-19H2,1-3H3/t20-,21+,27+/m1/s1				lincs	LSM-8082;	;formula	C30H36FN3O4
chebi:105146				4-(dimethylaminomethylidene)-2-(4-nitrophenyl)-5-propyl-3-pyrazolone		AEEVGUCYDLTPHK-UHFFFAOYSA-N	InChI=1S/C15H18N4O3/c1-4-5-14-13(10-17(2)3)15(20)18(16-14)11-6-8-12(9-7-11)19(21)22/h6-10H,4-5H2,1-3H3	CCCC1=NN(C(=O)C1=CN(C)C)C2=CC=C(C=C2)[N+](=O)[O-]	C15H18N4O3	302.329				lincs	LSM-16509;	;formula	C15H18N4O3
chebi:102962				2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		InChI=1S/C29H32N2O5/c1-31(2)20-10-13-26-24(14-20)25-15-23(35-27(18-32)29(25)36-26)16-28(33)30-17-19-8-11-22(12-9-19)34-21-6-4-3-5-7-21/h3-14,23,25,27,29,32H,15-18H2,1-2H3,(H,30,33)/t23-,25+,27+,29-/m1/s1	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC5=CC=CC=C5	488.576	C29H32N2O5	MRJCPWMBHXTRFB-KYYACDKCSA-N		chebi:35618		lincs	LSM-14308;	;formula	C29H32N2O5
chebi:100506				N-[(5R,6R,9R)-8-[(4-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C28H38FN3O4	499.618	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=C(C=C3)F)C)OC)C	KMKGAVOVEHQLPH-KYTVRQNUSA-N	InChI=1S/C28H38FN3O4/c1-6-7-27(33)30-23-12-13-24-25(14-23)36-18-20(3)32(16-21-8-10-22(29)11-9-21)15-19(2)26(35-5)17-31(4)28(24)34/h8-14,19-20,26H,6-7,15-18H2,1-5H3,(H,30,33)/t19-,20-,26+/m1/s1		chebi:24995		lincs	LSM-11880;	;formula	C28H38FN3O4
chebi:124373				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		C28H38N4O5	InChI=1S/C28H38N4O5/c1-19-15-32(20(2)18-33)28(35)23-5-4-6-24(30-27(34)22-9-13-36-14-10-22)26(23)37-25(19)17-31(3)16-21-7-11-29-12-8-21/h4-8,11-12,19-20,22,25,33H,9-10,13-18H2,1-3H3,(H,30,34)/t19-,20+,25+/m0/s1	510.626	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	WRJNAKNVXDMTDS-WZOHSFFVSA-N				lincs	LSM-35815;	;formula	C28H38N4O5
chebi:52875				NIR-3(2-)		774.92000	TWDVADZFOIKVNO-UHFFFAOYSA-L	InChI=1S/C36H44N2O11S3/c1-35(2)28-24-26(34(39)40)16-18-30(28)37(20-10-12-22-50(41,42)43)32(35)14-8-6-5-7-9-15-33-36(3,4)29-25-27(52(47,48)49)17-19-31(29)38(33)21-11-13-23-51(44,45)46/h5-9,14-19,24-25H,10-13,20-23H2,1-4H3,(H3-,39,40,41,42,43,44,45,46,47,48,49)/p-2	2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate	NIR-3 anion	C36H42N2O11S3	2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate	[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O		chebi:33554		formula	C36H42N2O11S3
chebi:103325				LSM-14669		QHTBDTJLVQLHTQ-PBASOCQRSA-N	C24H26FN3O4	InChI=1S/C24H26FN3O4/c1-4-5-14-8-11-18-21-20(24(32)26(2)3)17(13-29)19(12-27(18)22(14)30)28(21)23(31)15-6-9-16(25)10-7-15/h4-11,17,19-21,29H,12-13H2,1-3H3/t17-,19-,20+,21+/m1/s1	439.480	CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3C(=O)C4=CC=C(C=C4)F)CN2C1=O)CO)C(=O)N(C)C				lincs	LSM-14669;	;formula	C24H26FN3O4
chebi:120418				3-(4-methylphenyl)-N-[3-(4-morpholinylsulfonyl)phenyl]-1-phenyl-4-pyrazolecarboxamide		502.587	InChI=1S/C27H26N4O4S/c1-20-10-12-21(13-11-20)26-25(19-31(29-26)23-7-3-2-4-8-23)27(32)28-22-6-5-9-24(18-22)36(33,34)30-14-16-35-17-15-30/h2-13,18-19H,14-17H2,1H3,(H,28,32)	CC1=CC=C(C=C1)C2=NN(C=C2C(=O)NC3=CC(=CC=C3)S(=O)(=O)N4CCOCC4)C5=CC=CC=C5	C27H26N4O4S	QQXGTKKFPYCAEN-UHFFFAOYSA-N				lincs	LSM-31861;	;formula	C27H26N4O4S
chebi:95267				N-(2-bromo-4-methylphenyl)-5-pyridin-4-yl-2-thiophenamine		CC1=CC(=C(C=C1)NC2=CC=C(S2)C3=CC=NC=C3)Br	ZKFQAAFZJRVIBR-UHFFFAOYSA-N	345.258	InChI=1S/C16H13BrN2S/c1-11-2-3-14(13(17)10-11)19-16-5-4-15(20-16)12-6-8-18-9-7-12/h2-10,19H,1H3	C16H13BrN2S				lincs	LSM-6598;	;formula	C16H13BrN2S
chebi:129709				4-chloro-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		XCDXHIWIDBQVIT-BYIYZAFRSA-N	702.303	InChI=1S/C36H48ClN3O7S/c1-25-21-40(26(2)24-41)36(42)33-20-30(38-48(43,44)32-16-11-29(37)12-17-32)13-18-34(33)47-27(3)8-6-7-19-46-35(25)23-39(4)22-28-9-14-31(45-5)15-10-28/h9-18,20,25-27,35,38,41H,6-8,19,21-24H2,1-5H3/t25-,26-,27-,35+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	C36H48ClN3O7S		chebi:24995		lincs	LSM-41260;	;formula	C36H48ClN3O7S
chebi:30181				plumbane		tetrahydridolead	H4Pb	plumbane	XRCKXJLUPOKIPF-UHFFFAOYSA-N	PbH4	[H][Pb]([H])([H])[H]	Bleiwasserstoff	211.23176	Plumban	lead tetrahydride	InChI=1S/Pb.4H				cas	15875-18-0;	;gmelin	1078;	;formula	H4Pb
chebi:18029		chebi:23753	chebi:4571	chebi:14156		dihydromacarpine		COc1cc2OCOc2c2CN(C)c3c(cc(OC)c4cc5OCOc5cc34)-c12	InChI=1S/C22H19NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-7H,8-10H2,1-3H3	C22H19NO6	13,14-dihydro-5,7-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine	5,7-dimethoxy-13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine	13,14-Dihydro-5,7-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine	Dihydromacarpine	RTVFIUBAXAZKSU-UHFFFAOYSA-N	393.38940				kegg	C05316;	;formula	C22H19NO6;	;cas	77785-12-7;	;pmid	2213031;	;knapsack	C00024644	C00028198;	;reaxys	4338795
chebi:62666				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	Human glycolipid G9-0	(Gal)4 (Glc)1 (GlcNAc)3 (LFuc)1 (Neu5Ac)1 (Cer)1	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	C90H152N5O55R	2184.17040	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO		chebi:62492		kegg	G12019;	;pmid	6194883;	;formula	C90H152N5O55R
chebi:28593		chebi:127150	chebi:26494	chebi:597286	chebi:595841	chebi:529982	chebi:8719	chebi:604323	chebi:355477		quinidine		CIN-QUIN	beta-quinine	quinidine	(8R,9S)-quinidine	(S)-(6-methoxyquinolin-4-yl)((2R,5R)-5-vinylquinuclidin-2-yl)methanol	Conchinin	[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccc(OC)cc12	(R)-(6-methoxyquinolin-4-yl)((3S,4R,7S)-3-vinylquinuclidin-7-yl)methanol	LOUPRKONTZGTKE-LHHVKLHASA-N	(+)-quinidine	(S)-(6-Methoxy-quinolin-4-yl)-((2R,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol	Quinidine	conquinine	Kinidin	alpha-(6-methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol	Chinidin	quinidina	chinidinum	(+)-Quinidine	InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1	324.41680	pitayine	C20H24N2O2	(9S)-6'-methoxycinchonan-9-ol	6-methoxy-alpha-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol				beilstein	91866;	;lincs	LSM-3325;	;kegg	D08458	C06527;	;formula	C20H24N2O2;	;cas	56-54-2;	;drugbank	DB00908;	;pmid	15270556	17228875	15225721	8337232	17132069	17249648	14971904	18324762	9864343	24130427	16570918	15328252	14973303	23861085	445303	17870541	18395298	15089813	12699389	12477351	18788725;	;reaxys	91866
chebi:31326				Butoctamide hydrogen succinate		C16H29NO5	Butoctamide hydrogen succinate	Butoctamide semisuccinate	CQONVBIGUJWUFE-UHFFFAOYSA-N	315.406	InChI=1S/C16H29NO5/c1-4-6-7-13(5-2)11-17-14(18)10-12(3)22-16(21)9-8-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)	CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(O)=O		chebi:36244	chebi:37622		cas	32838-28-1;	;kegg	D01498	C12946;	;formula	C16H29NO5
chebi:52389				zymosterol intermediate 1c		GGLAWNOISZYLHT-FICDAWEZSA-N	C29H46O2	426.67430	1-(3beta-hydroxy-5alpha-cholesta-8,24-dien-4-yl)ethanone	[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C(C)=O	InChI=1S/C29H46O2/c1-18(2)8-7-9-19(3)22-12-13-23-21-10-11-25-27(20(4)30)26(31)15-17-29(25,6)24(21)14-16-28(22,23)5/h8,19,22-23,25-27,31H,7,9-17H2,1-6H3/t19-,22-,23+,25+,26+,27?,28-,29-/m1/s1		chebi:17087		formula	C29H46O2
chebi:129359				(2S,3S)-1-acetyl-2-(hydroxymethyl)-N-(3-methoxyphenyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		395.452	CC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)NC3=CC(=CC=C3)OC)C4=CC=CC=C4)CO	C22H25N3O4	BMFQPRSVJKABNP-UXHICEINSA-N	InChI=1S/C22H25N3O4/c1-15(27)25-19(12-26)20(16-7-4-3-5-8-16)22(25)13-24(14-22)21(28)23-17-9-6-10-18(11-17)29-2/h3-11,19-20,26H,12-14H2,1-2H3,(H,23,28)/t19-,20+/m1/s1				lincs	LSM-40910;	;formula	C22H25N3O4
chebi:69073				isolinderalactone		[H][C@@]12OC(=O)C(=C)[C@]1([H])[C@](C)(Cc1occ(C)c21)C=C	(3aS,4R,8bR)-4-ethenyl-4,8-dimethyl-3-methylidene-5,8b-dihydro-3aH-furo[2,3-e][1]benzofuran-2-one	VXZIFOKTSURLNL-YDHLFZDLSA-N	244.28570	InChI=1S/C15H16O3/c1-5-15(4)6-10-11(8(2)7-17-10)13-12(15)9(3)14(16)18-13/h5,7,12-13H,1,3,6H2,2,4H3/t12-,13-,15-/m0/s1	C15H16O3				pmid	22148193;	;formula	C15H16O3
chebi:50085				2,3':2',3''-terthiophene		248.38992	2,3':2',3''-terthiophene	VCVOIRBUZJKYOX-UHFFFAOYSA-N	InChI=1S/C12H8S3/c1-2-11(14-5-1)10-4-7-15-12(10)9-3-6-13-8-9/h1-8H	C12H8S3	c1csc(c1)-c1ccsc1-c1ccsc1		chebi:50077		beilstein	4427349;	;formula	C12H8S3
chebi:78144				fatty alcohol 28:0		410.75950	C28H58O	fatty alcohol 28:0	O[*]		chebi:24026		formula	C28H58O
chebi:129452				1-cyclohexyl-3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	ANNRRBNONSWPEH-REYAJUCUSA-N	614.776	InChI=1S/C36H46N4O5/c1-25-21-40(26(2)24-41)35(42)31-15-10-16-32(38-36(43)37-28-11-6-4-7-12-28)34(31)45-33(25)23-39(3)22-27-17-19-30(20-18-27)44-29-13-8-5-9-14-29/h5,8-10,13-20,25-26,28,33,41H,4,6-7,11-12,21-24H2,1-3H3,(H2,37,38,43)/t25-,26+,33-/m0/s1	C36H46N4O5		chebi:35618		lincs	LSM-41003;	;formula	C36H46N4O5
chebi:118393				2-[(2S,5S,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]-N-(2-pyridin-4-ylethyl)acetamide		C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	InChI=1S/C21H26FN3O5S/c22-16-1-4-18(5-2-16)31(28,29)25-19-6-3-17(30-20(19)14-26)13-21(27)24-12-9-15-7-10-23-11-8-15/h1-2,4-5,7-8,10-11,17,19-20,25-26H,3,6,9,12-14H2,(H,24,27)/t17-,19-,20-/m0/s1	451.514	C21H26FN3O5S	DSHMBJFFZMCEDJ-IHPCNDPISA-N				lincs	LSM-29842;	;formula	C21H26FN3O5S
chebi:67077				phosphatidylcholine O-34:0		PC(O-34:0)	C42H86NO7P	748.10850	PC O-34:0	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	phosphatidylcholine(O-34:0)	GPCho(O-34:0)		chebi:68489		formula	C42H86NO7P
chebi:69026				preaustinoid A1		460.55980	rel-methyl (5aR,7aS,8R,10S,12R,13aS,13bS)-10-hydroxy-5,5,7a,10,12,13b-hexamethyl-14-methylidene-3,9,11-trioxotetradecahydro-8,12-methanocycloocta[3,4]benzo[1,2-c]oxepine-8(5H)-carboxylate	COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)CCC(=O)OC(C)(C)[C@@H]4CC[C@]13C)C(=O)[C@](C)(O)C2=O	C26H36O7	InChI=1S/C26H36O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-16,31H,1,9-13H2,2-8H3/t15-,16-,22+,23+,24-,25-,26-/m0/s1	XBLDTXYFLHSWHN-OJXUJTMOSA-N		chebi:33308	chebi:36130	chebi:37668	chebi:26878		pmid	19678538	21916432	14577628;	;formula	C26H36O7;	;reaxys	21969350
chebi:28239		chebi:4845	chebi:23952		erythromycin E		Erythromycin E	PRUSTPADOGZAML-LMXGZOGMSA-N	(2S,4'R,4aR,5'S,6'S,7R,8S,9R,10R,12R,14R,15R,16S,16aS)-7-ethyl-5',8,9,14-tetrahydroxy-4'-methoxy-4',6',8,10,12,14,16-heptamethyl-15-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]hexadecahydro-5H,11H-spiro[1,3-dioxino[5,4-c]oxacyclotetradecine-2,2'-pyran]-5,11-dione	InChI=1S/C37H65NO14/c1-13-25-36(9,45)29(41)20(4)26(39)18(2)15-34(7,44)31(50-33-27(40)24(38(10)11)14-19(3)48-33)21(5)28-23(32(43)49-25)16-47-37(52-28)17-35(8,46-12)30(42)22(6)51-37/h18-25,27-31,33,40-42,44-45H,13-17H2,1-12H3/t18-,19-,20+,21+,22+,23-,24+,25-,27-,28+,29-,30+,31-,33+,34-,35-,36-,37-/m1/s1	1'',16-epoxyerythromycin	CC[C@H]1OC(=O)[C@@H]2CO[C@@]3(C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)O[C@H]2[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	747.91034	C37H65NO14		chebi:48923	chebi:71989		cas	41451-91-6;	;kegg	C06634;	;formula	C37H65NO14
chebi:97784				2-[(3S,6aS,8R,10aS)-1-(4-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-piperidin-1-ylethanone		434.502	C1CCN(CC1)C(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)C4=CC=C(C=C4)F)O	HWBWJNULPIZKLY-JSXRDJHFSA-N	InChI=1S/C23H31FN2O5/c24-17-6-4-16(5-7-17)23(29)26-13-18(27)14-30-15-21-20(26)9-8-19(31-21)12-22(28)25-10-2-1-3-11-25/h4-7,18-21,27H,1-3,8-15H2/t18-,19+,20-,21+/m0/s1	C23H31FN2O5				lincs	LSM-9163;	;formula	C23H31FN2O5
chebi:116981				2-methyl-1-cyclopropanecarboxylic acid [5-[2-(3,4-dimethoxyphenyl)-4-quinolinyl]-1,3,4-oxadiazol-2-yl]methyl ester		445.468	DMGFPNFNXGWPFK-UHFFFAOYSA-N	InChI=1S/C25H23N3O5/c1-14-10-17(14)25(29)32-13-23-27-28-24(33-23)18-12-20(26-19-7-5-4-6-16(18)19)15-8-9-21(30-2)22(11-15)31-3/h4-9,11-12,14,17H,10,13H2,1-3H3	CC1CC1C(=O)OCC2=NN=C(O2)C3=CC(=NC4=CC=CC=C43)C5=CC(=C(C=C5)OC)OC	C25H23N3O5				lincs	LSM-28429;	;formula	C25H23N3O5
chebi:100061				N-[(2S,3R)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-2-fluoro-N-methylbenzamide		InChI=1S/C23H30ClFN2O5S/c1-16(22(32-4)14-26(3)23(29)20-7-5-6-8-21(20)25)13-27(17(2)15-28)33(30,31)19-11-9-18(24)10-12-19/h5-12,16-17,22,28H,13-15H2,1-4H3/t16-,17-,22-/m1/s1	FWFBMTYWKZBKQZ-DRSNIGMVSA-N	C23H30ClFN2O5S	501.013	C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@@H](CN(C)C(=O)C2=CC=CC=C2F)OC		chebi:35358		lincs	LSM-11440;	;formula	C23H30ClFN2O5S
chebi:74281				trans-2-hexacosenoyl-CoA(4-)		InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/b27-26+/t36-,40-,41-,42+,46-/m1/s1	1140.16100	(2E)-hexacosenoyl-CoA	GGUUXBBWTGIIGE-KESUDTCVSA-J	(E)-2-hexacosenoyl-coenzyme A(4-)	trans-2-hexacosenoyl-coenzyme A(4-)	CCCCCCCCCCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-hexacos-2-enoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	C47H80N7O17P3S	(E)-2-hexacosenoyl-CoA(4-)		chebi:77331		formula	C47H80N7O17P3S
chebi:93158				5-(3-methylsulfonylphenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine		InChI=1S/C15H12N6O2S3/c1-21-15(18-19-20-21)25-14-12-11(7-24-13(12)16-8-17-14)9-4-3-5-10(6-9)26(2,22)23/h3-8H,1-2H3	IIEFAIOSYLQBJX-UHFFFAOYSA-N	C15H12N6O2S3	CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC(=CC=C4)S(=O)(=O)C	404.494		chebi:35683		lincs	LSM-3473;	;formula	C15H12N6O2S3
chebi:104534				(4R,7R,8S)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C30H37ClN6O6	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C	CNFQIZJMIVHXMW-UYPAYLBCSA-N	InChI=1S/C30H37ClN6O6/c1-17-14-37(30(40)34-27-19(3)35-43-20(27)4)18(2)16-42-25-12-11-23(13-24(25)28(38)36(5)15-26(17)41-6)33-29(39)32-22-9-7-21(31)8-10-22/h7-13,17-18,26H,14-16H2,1-6H3,(H,34,40)(H2,32,33,39)/t17-,18-,26-/m1/s1	613.105		chebi:24995		lincs	LSM-15898;	;formula	C30H37ClN6O6
chebi:104168				N-(2-butan-2-ylphenyl)-2-[(3-methoxyphenyl)methyl-methylamino]propanamide		C22H30N2O2	CCC(C)C1=CC=CC=C1NC(=O)C(C)N(C)CC2=CC(=CC=C2)OC	354.487	InChI=1S/C22H30N2O2/c1-6-16(2)20-12-7-8-13-21(20)23-22(25)17(3)24(4)15-18-10-9-11-19(14-18)26-5/h7-14,16-17H,6,15H2,1-5H3,(H,23,25)	CRFFVEROTIZWCB-UHFFFAOYSA-N		chebi:22475		lincs	LSM-15532;	;formula	C22H30N2O2
chebi:61088				S-nitroso-L-cysteinylglycine		N[C@@H](CSN=O)C(=O)NCC(O)=O	207.20800	C5H9N3O4S	InChI=1S/C5H9N3O4S/c6-3(2-13-8-12)5(11)7-1-4(9)10/h3H,1-2,6H2,(H,7,11)(H,9,10)/t3-/m0/s1	S-nitroso-L-cysteinylglycine	UOHAKHBEJRPHQZ-VKHMYHEASA-N		chebi:46761		reaxys	8547963;	;formula	C5H9N3O4S;	;pmid	16452418
chebi:13166				Sec-tRNA(Sec)		Sec-tRNA(Sec)		chebi:2651		kegg	C06482
chebi:109276				N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-furancarboxamide		InChI=1S/C13H15N3O2S/c17-11(10-7-4-8-18-10)14-13-16-15-12(19-13)9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,14,16,17)	C1CCC(CC1)C2=NN=C(S2)NC(=O)C3=CC=CO3	C13H15N3O2S	277.344	SBHIZIZLGXXVTL-UHFFFAOYSA-N				lincs	LSM-20673;	;formula	C13H15N3O2S
chebi:85484				4-hydroxy-6-(11-methylheptadecyl)-pyran-2-one		InChI=1S/C23H40O3/c1-3-4-5-12-15-20(2)16-13-10-8-6-7-9-11-14-17-22-18-21(24)19-23(25)26-22/h18-20,24H,3-17H2,1-2H3	C23H40O3	4-hydroxy-6-(11-methylheptadecyl)-pyran-2-one	4-hydroxy-6-(11-methylheptadecyl)-2H-pyran-2-one	12-methyloctadecanoyl triketide pyrone	WVONRTGTBIMNAN-UHFFFAOYSA-N	364.56190	CCCCCCC(C)CCCCCCCCCCc1cc(O)cc(=O)o1		chebi:85514		pmid	15984864;	;formula	C23H40O3
chebi:90879				tipiracil		InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)	5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]pyrimidine-2,4(1H,3H)-dione	C9H11ClN4O2	C1(=C(C(NC(N1)=O)=O)Cl)CN2C(CCC2)=N	tipiracil	242.663	QQHMKNYGKVVGCZ-UHFFFAOYSA-N				cas	183204-74-2;	;wikipedia	Tipiracil;	;pmid	26616466	26677869	25900515	25812794	26254349	26428513	26084259	26509228	25750295	26163340	24562648	26197742	25901475	26535019	26370544	25230742	26609205	25970050	26723516	26722024	26730280;	;formula	C9H11ClN4O2;	;reaxys	9272220
chebi:127174				[(8S,9R,10S)-6-(2-fluorophenyl)sulfonyl-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C28H31FN2O3S	InChI=1S/C28H31FN2O3S/c1-20-7-6-8-23(17-20)21-11-13-22(14-12-21)28-25-18-30(15-4-5-16-31(25)26(28)19-32)35(33,34)27-10-3-2-9-24(27)29/h2-3,6-14,17,25-26,28,32H,4-5,15-16,18-19H2,1H3/t25-,26-,28-/m1/s1	494.623	CC1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@@H]3CO)S(=O)(=O)C5=CC=CC=C5F	AYZWBNSPUGXEJF-STROYTFGSA-N				lincs	LSM-38735;	;formula	C28H31FN2O3S
chebi:91527				2-propan-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one		C14H14O4	IZXSTWMUJGTAMI-UHFFFAOYSA-N	CC(C)C1COC2=C(O1)C=C3C=CC(=O)OC3=C2	InChI=1S/C14H14O4/c1-8(2)13-7-16-11-6-10-9(5-12(11)17-13)3-4-14(15)18-10/h3-6,8,13H,7H2,1-2H3	246.259				lincs	LSM-1314;	;formula	C14H14O4
chebi:97780				N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		527.032	C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC	KWUJCNXGEDOTIS-YGKZAACZSA-N	C24H31ClN2O7S	InChI=1S/C24H31ClN2O7S/c1-16(12-27(17(2)14-28)35(30,31)20-8-6-19(25)7-9-20)23(32-4)13-26(3)24(29)18-5-10-21-22(11-18)34-15-33-21/h5-11,16-17,23,28H,12-15H2,1-4H3/t16-,17+,23+/m0/s1		chebi:35358		lincs	LSM-9159;	;formula	C24H31ClN2O7S
chebi:34436				4-[2,2-Dichloro-1-(4-methoxyphenyl)ethenyl]phenol		C15H12Cl2O2	4-[2,2-Dichloro-1-(4-methoxyphenyl)ethenyl]phenol	COc1ccc(cc1)C(=C(Cl)Cl)c1ccc(O)cc1	Monohydroxymethoxychlor olefin	InChI=1S/C15H12Cl2O2/c1-19-13-8-4-11(5-9-13)14(15(16)17)10-2-6-12(18)7-3-10/h2-9,18H,1H3	GZADQGXCIZUJOR-UHFFFAOYSA-N	295.161				cas	75938-34-0;	;kegg	C14237;	;formula	C15H12Cl2O2
chebi:98301				(5S,6R,9R)-N-(2-chlorophenyl)-5-methoxy-3,6,9-trimethyl-2-oxo-14-(pyridine-2-carbonylamino)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		InChI=1S/C30H34ClN5O5/c1-19-16-36(30(39)34-24-10-6-5-9-23(24)31)20(2)18-41-26-15-21(33-28(37)25-11-7-8-14-32-25)12-13-22(26)29(38)35(3)17-27(19)40-4/h5-15,19-20,27H,16-18H2,1-4H3,(H,33,37)(H,34,39)/t19-,20-,27-/m1/s1	580.076	C30H34ClN5O5	DHFBNNLIQXQYTF-SEXOINJZSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=N3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC=CC=C4Cl		chebi:24995		lincs	LSM-9680;	;formula	C30H34ClN5O5
chebi:110035				N-[[(2R,3R)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		431.526	C23H33N3O5	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO	AMHLQJBMVIBTQJ-QINHECLXSA-N	InChI=1S/C23H33N3O5/c1-15-11-26(16(2)13-27)23(29)19-9-18(17-7-5-6-8-17)10-24-22(19)31-20(15)12-25(3)21(28)14-30-4/h7,9-10,15-16,20,27H,5-6,8,11-14H2,1-4H3/t15-,16-,20+/m1/s1		chebi:35618		lincs	LSM-21462;	;formula	C23H33N3O5
chebi:119329				LSM-30778		C32H39N3O6	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=C(C=C(C=C4)OC)OC)[C@H](C)CO	InChI=1S/C32H39N3O6/c1-21-17-35(22(2)19-36)31(37)27-13-9-8-12-26(27)25-11-7-6-10-23(25)20-41-30(21)18-34(3)32(38)33-28-15-14-24(39-4)16-29(28)40-5/h6-16,21-22,30,36H,17-20H2,1-5H3,(H,33,38)/t21-,22+,30-/m0/s1	561.670	XPWZMLBKMSEGRL-ZQLNOWDWSA-N				lincs	LSM-30778;	;formula	C32H39N3O6
chebi:90817				docosahexaenoyl-CoA(4-)		C43H62N7O17P3S	1073.9754	C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)(=O)*		chebi:77330	chebi:83139		formula	C43H62N7O17P3S
chebi:107150				2-(2-furanyl)-4-quinolinecarboxylic acid [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxo-5-pyrimidinyl]-2-oxoethyl] ester		476.482	ABFGKTKVMVRAGW-UHFFFAOYSA-N	InChI=1S/C25H24N4O6/c1-14(2)12-29-22(26)21(23(31)28(3)25(29)33)19(30)13-35-24(32)16-11-18(20-9-6-10-34-20)27-17-8-5-4-7-15(16)17/h4-11,14H,12-13,26H2,1-3H3	CC(C)CN1C(=C(C(=O)N(C1=O)C)C(=O)COC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CO4)N	C25H24N4O6				lincs	LSM-18504;	;formula	C25H24N4O6
chebi:59624				(5R)-5-isopropenyl-1,2-dimethylcyclohexane-1-hydroperoxide		184.27530	C11H20O2	PAWAQGFGYJWLSH-HSOILSAZSA-N	CC1CC[C@H](CC1(C)OO)C(C)=C	InChI=1S/C11H20O2/c1-8(2)10-6-5-9(3)11(4,7-10)13-12/h9-10,12H,1,5-7H2,2-4H3/t9?,10-,11?/m1/s1	(5R)-1,2-dimethyl-5-(prop-1-en-2-yl)cyclohexyl hydroperoxide		chebi:35924		pmid	20163165;	;formula	C11H20O2
chebi:113452				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid propan-2-yl ester		C20H35N5O5	FYUBIBUWDYYNKH-BQFCYCMXSA-N	InChI=1S/C20H35N5O5/c1-14(2)30-20(28)23(5)11-18-15(3)9-25(16(4)12-26)19(27)7-6-8-24-10-17(13-29-18)21-22-24/h10,14-16,18,26H,6-9,11-13H2,1-5H3/t15-,16-,18-/m0/s1	425.523	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC(C)C)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-24860;	;formula	C20H35N5O5
chebi:75776				alpha-L-galactoside		C6H11O6R	alpha-L-galactopyranosides	OC[C@@H]1O[C@@H](O[*])[C@@H](O)[C@H](O)[C@@H]1O	179.14790	alpha-L-galactopyranoside	alpha-L-galactosides				formula	C6H11O6R
chebi:83599				fluazifop-P		(R)-2-{4-[5-(trifluoromethyl)-2-pyridyloxy]phenoxy}propionic acid	(+)-fluazifop	(2R)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid	C1(=CC=C(N=C1)OC2=CC=C(C=C2)O[C@@H](C(O)=O)C)C(F)(F)F	C15H12F3NO4	(R)-fluazifop	(+)-(R)-fluazifop	(2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid	(R)-(+)-fluazifop	327.256	InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/t9-/m1/s1	YUVKUEAFAVKILW-SECBINFHSA-N		chebi:83598		agr	IND601311753	IND20581162	IND20390341	IND43901152	IND22296775	IND21992457	IND23223208	IND22000227	IND20565494;	;pesticides	fluazifop-p;	;reaxys	8852807;	;formula	C15H12F3NO4;	;cas	83066-88-0
chebi:23808				dimethylarsinous acid		[As(CH3)2(OH)]	121.99798	C[As](C)O	dimethylarsinous acid	Me2AsOH	C2H7AsO	InChI=1S/C2H7AsO/c1-3(2)4/h4H,1-2H3	VDEGQTCMQUFPFH-UHFFFAOYSA-N				beilstein	1730818;	;um-bbd_compid	c0773;	;formula	C2H7AsO
chebi:98163				N-[2-[(2R,5R,6S)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide		ABKGFAHRWOKBSI-NSISKUIASA-N	421.506	InChI=1S/C22H32FN3O4/c23-17-8-4-5-9-18(17)25-22(29)26-19-11-10-16(30-20(19)14-27)12-13-24-21(28)15-6-2-1-3-7-15/h4-5,8-9,15-16,19-20,27H,1-3,6-7,10-14H2,(H,24,28)(H2,25,26,29)/t16-,19-,20-/m1/s1	C1CCC(CC1)C(=O)NCC[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3F	C22H32FN3O4				lincs	LSM-9542;	;formula	C22H32FN3O4
chebi:15486		chebi:4615	chebi:20128	chebi:1599	chebi:23802	chebi:11853	chebi:11858		3-methylbut-2-enoyl-CoA		beta,beta-dimethacrylyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}	Dimethylacryloyl-CoA	3,3-dimethacrylyl-coenzyme A	3,3-dimethacrylyl-CoA	CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	849.63594	3-Methylcrotonyl-CoA	InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1	C26H42N7O17P3S	BXIPALATIYNHJN-ZMHDXICWSA-N	DMA-CoA	S-(3-Methyl-crotonoyl)-coenzym-A	beta,beta-dimethacrylyl-CoA	3-Methylbut-2-enoyl-CoA	3-Methylcrotonoyl-CoA	S-(3-methylcrotonoyl)-coenzyme-A		chebi:61905	chebi:51006	chebi:25271		kegg	C03069;	;reaxys	78242;	;formula	C26H42N7O17P3S;	;pmid	15619721
chebi:130480				1-[(1R,2aR,8bR)-2-[cyclopropyl(oxo)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoro-1-propanone		InChI=1S/C18H19F3N2O3/c19-18(20,21)7-15(25)22-8-13-16(11-3-1-2-4-12(11)22)14(9-24)23(13)17(26)10-5-6-10/h1-4,10,13-14,16,24H,5-9H2/t13-,14-,16+/m0/s1	368.351	C1CC1C(=O)N2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@@H]2CO)C(=O)CC(F)(F)F	FZJHIVUYMAQMIZ-OFQRWUPVSA-N	C18H19F3N2O3				lincs	LSM-42029;	;formula	C18H19F3N2O3
chebi:69844				(-)-alismoxide		(1R,3aS,4S,8aR)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol	C15H26O2	InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h9-10,12-13,16-17H,5-8H2,1-4H3/t12-,13+,14-,15+/m0/s1	Guaianediol	IWQURBSTAIRNAE-LJISPDSOSA-N	[H][C@]12CC[C@@](C)(O)[C@]1([H])C=C(CC[C@]2(C)O)C(C)C	238.36570				pmid	21561060;	;formula	C15H26O2
chebi:33516				chromium cation		chromium cations	Cr	chromium cation				formula	Cr
chebi:40291				7-(5-O-phosphono-alpha-D-ribofuranosyl)-7H-purin-2-amine		347.22142	7-(5-O-phosphono-alpha-D-ribofuranosyl)-7H-purin-2-amine	InChI=1S/C10H14N5O7P/c11-10-12-1-4-8(14-10)13-3-15(4)9-7(17)6(16)5(22-9)2-21-23(18,19)20/h1,3,5-7,9,16-17H,2H2,(H2,11,12,14)(H2,18,19,20)/t5-,6-,7-,9+/m1/s1	C10H14N5O7P	UDRQVOJQMHZSIM-PULFBKJNSA-N	7-ALPHA-D-RIBOFURANOSYL-2-AMINOPURINE-5'-PHOSPHATE	[H]O[C@@]1([H])[C@]([H])(O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H])n1c([H])nc2nc(nc([H])c12)N([H])[H]		chebi:37021		pdbechem	7RA;	;formula	C10H14N5O7P
chebi:60635				2-nitro-1-(2-trifluoromethoxyphenyl)ethanone		249.14340	C9H6F3NO4	InChI=1S/C9H6F3NO4/c10-9(11,12)17-8-4-2-1-3-6(8)7(14)5-13(15)16/h1-4H,5H2	2-nitro-1-[2-(trifluoromethoxy)phenyl]ethanone	YATRFQSUJUXJHD-UHFFFAOYSA-N	[O-][N+](=O)CC(=O)c1ccccc1OC(F)(F)F				cas	216584-50-8;	;reaxys	13834061;	;formula	C9H6F3NO4
chebi:103287				LSM-14631		CC=CC1=CC=C2[C@H]3[C@@H](CN2C1=O)[C@@H]([C@H](N3C(=O)C4CCC4)C(=O)NCCC5=CN(C=N5)C)CO	C26H33N5O4	InChI=1S/C26H33N5O4/c1-3-5-16-8-9-21-22-19(13-30(21)25(16)34)20(14-32)23(31(22)26(35)17-6-4-7-17)24(33)27-11-10-18-12-29(2)15-28-18/h3,5,8-9,12,15,17,19-20,22-23,32H,4,6-7,10-11,13-14H2,1-2H3,(H,27,33)/t19-,20-,22+,23-/m0/s1	479.572	UQZMKBRPQWZRBW-RLBLXZPPSA-N		chebi:22475		lincs	LSM-14631;	;formula	C26H33N5O4
chebi:128471				N-[(3S,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)CC4CC4	605.791	InChI=1S/C30H47N5O6S/c1-21-15-35(22(2)19-36)30(37)26-14-25(32-42(38,39)29-18-34(5)20-31-29)11-12-27(26)41-23(3)8-6-7-13-40-28(21)17-33(4)16-24-9-10-24/h11-12,14,18,20-24,28,32,36H,6-10,13,15-17,19H2,1-5H3/t21-,22-,23+,28-/m1/s1	DFAHTHVTMMOLJD-SQVYLTPJSA-N	C30H47N5O6S		chebi:24995		lincs	LSM-40025;	;formula	C30H47N5O6S
chebi:117345				2-[(1R,3R,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		417.499	C22H31N3O5	ZQPIRYHZQRYESG-UKHYVGRKSA-N	InChI=1S/C22H31N3O5/c1-25(2)20(27)11-15-10-17-16-9-14(24-22(28)23-13-5-3-4-6-13)7-8-18(16)30-21(17)19(12-26)29-15/h7-9,13,15,17,19,21,26H,3-6,10-12H2,1-2H3,(H2,23,24,28)/t15-,17+,19-,21-/m1/s1	CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCC4				lincs	LSM-28794;	;formula	C22H31N3O5
chebi:27686		chebi:20010	chebi:1497		3-deoxyleucocyanidin		3-Deoxyleucocyanidin	(2S)-luteoforol	(2S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol	C15H14O6	(2S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,5,7-triol	Luteoforol	OC1C[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1	FSYDWKPCKNCRDI-ABLWVSNPSA-N	InChI=1S/C15H14O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,12-13,16-20H,6H2/t12?,13-/m0/s1	290.26810		chebi:60835		wikipedia	3-Deoxyleucocyanidin;	;kegg	C05907;	;hmdb	HMDB41310;	;formula	C15H14O6;	;cas	24897-98-1;	;pmid	16806954;	;knapsack	C00008977;	;reaxys	6738837
chebi:53020				glycan G10599		(C5H8)nC102H174N2O72P2	(Glc)2(GlcNAc)2(Man)9(PP-Dol)1		chebi:15926		kegg	G10599;	;formula	(C5H8)nC102H174N2O72P2
chebi:65574				capilliposide B		QFCPRKADRIVFOU-CGWAXLKRSA-N	1177.36840	[H][C@@]1(CO[C@@H](O[C@@]2([H])CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC[C@@]35O[C@@H](O)[C@]6([C@H](O)C[C@@]43C)[C@H](CC(C)(C)C[C@@]56[H])OC(=O)CCCCC)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@]1([H])OC[C@@H](O)[C@H](O)[C@H]1O	(3beta,16alpha,22alpha)-3-{[beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-16,28-dihydroxy-13,28-epoxyoleanan-22-yl hexanoate	C58H96O24	InChI=1S/C58H96O24/c1-9-10-11-12-36(63)78-35-21-52(2,3)19-32-57-18-14-31-54(6)16-15-34(53(4,5)30(54)13-17-55(31,7)56(57,8)20-33(62)58(32,35)51(72)82-57)79-49-45(81-48-44(71)41(68)38(65)27(22-59)75-48)40(67)29(25-74-49)77-50-46(42(69)39(66)28(23-60)76-50)80-47-43(70)37(64)26(61)24-73-47/h26-35,37-51,59-62,64-72H,9-25H2,1-8H3/t26-,27-,28-,29+,30+,31-,32+,33-,34+,35+,37+,38-,39-,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51-,54+,55-,56+,57+,58-/m1/s1	22-caproylanagalligenin A-3-O-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranoside		chebi:35681	chebi:87656	chebi:37407	chebi:37782	chebi:38131		pmid	16595968;	;formula	C58H96O24;	;reaxys	10416641
chebi:124079				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C30H43N3O5	525.681	InChI=1S/C30H43N3O5/c1-21-19-33(22(2)20-34)30(36)26-17-25(32-29(35)16-24-11-6-5-7-12-24)13-14-27(26)38-23(3)10-8-9-15-37-28(21)18-31-4/h5-7,11-14,17,21-23,28,31,34H,8-10,15-16,18-20H2,1-4H3,(H,32,35)/t21-,22-,23-,28+/m1/s1	GZRWXBHQPNTACC-IZXSZHORSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-35521;	;formula	C30H43N3O5
chebi:52383				lanosteryl palmitoleate		ZQYLHZCSMYSLQS-MMTWXXDWSA-N	[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCC\\C=C/CCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C	C46H78O2	663.11030	lanosta-8,24-dien-3beta-yl (9Z)-hexadec-9-enoate	InChI=1S/C46H78O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-26-42(47)48-41-31-32-44(7)38-30-34-45(8)37(36(4)25-23-24-35(2)3)29-33-46(45,9)39(38)27-28-40(44)43(41,5)6/h15-16,24,36-37,40-41H,10-14,17-23,25-34H2,1-9H3/b16-15-/t36-,37-,40+,41+,44-,45-,46+/m1/s1		chebi:52394		formula	C46H78O2
chebi:3519				Celapanine		CC1CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)c3cccnc3)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccoc4)[C@]12OC3(C)C	C30H35NO10	MHXMEJIEIHJTGN-GTTNOKDOSA-N	569.601	Celapanine	InChI=1S/C30H35NO10/c1-16-9-10-21(37-17(2)32)29(6)25(40-26(34)19-8-7-12-31-14-19)23(38-18(3)33)22-24(30(16,29)41-28(22,4)5)39-27(35)20-11-13-36-15-20/h7-8,11-16,21-25H,9-10H2,1-6H3/t16?,21-,22+,23+,24+,25-,29-,30+/m0/s1				cas	52658-32-9;	;kegg	C09937;	;knapsack	C00001968;	;formula	C30H35NO10
chebi:124142				N-[(2R,3S)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide		AGLRCIFPYLLTEM-DGUDUIIESA-N	C30H43N5O6	569.693	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@@H](C)CO	InChI=1S/C30H43N5O6/c1-18-15-35(19(2)17-36)27(37)14-23-13-24(31-29(38)22-9-7-6-8-10-22)11-12-25(23)40-26(18)16-34(5)30(39)32-28-20(3)33-41-21(28)4/h11-13,18-19,22,26,36H,6-10,14-17H2,1-5H3,(H,31,38)(H,32,39)/t18-,19-,26-/m0/s1				lincs	LSM-35584;	;formula	C30H43N5O6
chebi:88559				PI(16:2(9Z,12Z)/22:3(10Z,13Z,16Z))		[(2R)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(16:2n4/22:3n6)	1-(9Z,12Z-Hexadecadienoate)-2-(10Z,13Z,16Z-docosatrienoyl)-sn-glycero-3-phosphoinositol	InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h8,10-11,13-14,16-18,20-21,39,42-47,50-54H,3-7,9,12,15,19,22-38H2,1-2H3,(H,55,56)/b10-8-,13-11-,16-14-,18-17-,21-20-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	1-(9Z,12Z-Hexadecadienoate	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\CCC)=O)(OC(CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	PIno(16:2w4/22:3w6)	885.114	Phosphatidylinositol(16:2w4/22:3w6)	PIno(38:5)	PI(38:5)	PIno(16:2/22:3)	PI(16:2/22:3)	1-(9Z,12Z-Hexadecadienoic acid	Phosphatidylinositol(38:5)	DMWGXPQFZLCNSP-LVRSVQNSSA-N	1-(9Z,12Z-Hexadecadienoate)-2-(10Z,13Z,16Z-docosatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(16:2/22:3)	C47H81O13P	PI(16:2w4/22:3w6)	Phosphatidylinositol(16:2n4/22:3n6)	PI(16:2n4/22:3n6)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09804;	;metacyc	Phosphatidylinositols;	;formula	C47H81O13P;	;pmid	20671299
chebi:99779				N-[3-(dimethylamino)propyl]-2-[(2R,3R,6S)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		IXKFMJFBYVYICU-OAGGEKHMSA-N	C19H31N5O5	409.481	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCCCN(C)C	InChI=1S/C19H31N5O5/c1-12-18(13(2)29-23-12)22-19(27)21-15-7-6-14(28-16(15)11-25)10-17(26)20-8-5-9-24(3)4/h6-7,14-16,25H,5,8-11H2,1-4H3,(H,20,26)(H2,21,22,27)/t14-,15-,16+/m1/s1				lincs	LSM-11158;	;formula	C19H31N5O5
chebi:49992				argon(.1+)		Ar(.+)	InChI=1S/Ar/q+1	[Ar+]	XJVBHCCEUWWHMI-UHFFFAOYSA-N	Ar	argon cation	39.94800		chebi:49990		cas	14791-69-6;	;formula	Ar
chebi:85378				N-oleoylsphingosine 1-phosphate(2-)		C36H68NO6P	HOOJDMQIUTXSPU-RHPAUOISSA-L	(2S,3R,4E)-3-hydroxy-2-{[(9Z)-octadec-9-enoyl]amino}octadec-4-en-1-yl phosphate	641.90310	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(=O)CCCCCCC\\C=C/CCCCCCCC	N-oleoylsphing-4-enine 1-phosphate(2-)	N-(9Z-octadecenoyl)-sphing-4-enine-1-phosphate	InChI=1S/C36H70NO6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38H,3-16,19-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42)/p-2/b18-17-,31-29+/t34-,35+/m0/s1		chebi:57674		pmid	23863933;	;formula	C36H68NO6P
chebi:76261				1-nitropropane		3-nitropropane	JSZOAYXJRCEYSX-UHFFFAOYSA-N	CCC[N+]([O-])=O	InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3	C3H7NO2	89.09320	1-nitropropane	nitropropane		chebi:7587		pmid	22168236	22360187	7106031	2591022	2398819	1719412	1376230	2610944;	;formula	C3H7NO2;	;reaxys	506236
chebi:34524				Adenophostin A		InChI=1S/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-12(39-42(31,32)33)9(5(1-22)34-15)36-16-8(24)11(38-41(28,29)30)10(6(2-23)35-16)37-40(25,26)27/h3-6,8-12,15-16,22-24H,1-2H2,(H2,17,18,19)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/t5-,6-,8-,9-,10-,11-,12-,15-,16-/m1/s1	669.322	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]2O)[C@H]1OP(O)(O)=O	Adenophostin A	RENVITLQVBEFDT-MZQFDOALSA-N	C16H26N5O18P3				cas	149091-92-9;	;kegg	C13727;	;knapsack	C00016901;	;formula	C16H26N5O18P3
chebi:70897				N-(2-hydroxynonadecanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine		747.08070	CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	InChI=1S/C41H83N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-20-24-27-30-33-40(45)41(46)42-38(36-50-51(47,48)49-35-34-43(4,5)6)39(44)32-29-26-23-21-18-19-22-25-28-31-37(2)3/h29,32,37-40,44-45H,7-28,30-31,33-36H2,1-6H3,(H-,42,46,47,48)/b32-29+/t38-,39+,40?/m0/s1	C41H83N2O7P	OUXQAOPQOAHNSU-DHMHZKBJSA-N		chebi:70775		formula	C41H83N2O7P
chebi:34225				2,3,6-trichlorobiphenyl		C12H7Cl3	PCB 24	Clc1ccc(Cl)c(-c2ccccc2)c1Cl	2,3,6-Trichlorobiphenyl	257.54208	InChI=1S/C12H7Cl3/c13-9-6-7-10(14)12(15)11(9)8-4-2-1-3-5-8/h1-7H	1,1'-Biphenyl, 2,3,6-trichloro-	2,3,6-trichloro-1,1'-biphenyl	LVROLHVSYNLFBE-UHFFFAOYSA-N		chebi:36719	chebi:27096		cas	55702-45-9;	;kegg	C14359;	;formula	C12H7Cl3
chebi:33161				cis-obtusilate		169.24080	XKZKQTCECFWKBN-SREVYHEPSA-M	C10H17O2	dec-4c-enoate	CCCCC\\C=C/CCC([O-])=O	(Z)-4-decenoate	cis-4-decenoate	(4Z)-dec-4-enoate	cis-Delta(4)-decenoate	InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/p-1/b7-6-		chebi:59558	chebi:59203		formula	C10H17O2
chebi:5138				fluvoxamine		fluvoxamine	Fluvoxamine	(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one O-(2-aminoethyl)oxime	318.33473	CJOFXWAVKWHTFT-XSFVSMFZSA-N	C15H21F3N2O2	InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+	fluvoxaminum	COCCCC\\C(c1ccc(cc1)C(F)(F)F)=N/OCCN	fluvoxamina		chebi:36815		wikipedia	Fluvoxamine;	;beilstein	5583954;	;kegg	D07984	C07571;	;formula	C15H21F3N2O2;	;drugbank	DB00176;	;cas	54739-18-3;	;patent	US4085225	NL7503310
chebi:120095				N-[(2R,3S,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide		368.376	KYVBJMXDLCPPRO-PMPSAXMXSA-N	C18H22F2N2O4	InChI=1S/C18H22F2N2O4/c1-2-17(24)22-15-4-3-14(26-16(15)10-23)8-18(25)21-9-11-5-12(19)7-13(20)6-11/h3-7,14-16,23H,2,8-10H2,1H3,(H,21,25)(H,22,24)/t14-,15+,16+/m1/s1	CCC(=O)N[C@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NCC2=CC(=CC(=C2)F)F				lincs	LSM-31538;	;formula	C18H22F2N2O4
chebi:5672				heptan-2-one		2-Heptanone	butylacetone	n-pentyl methyl ketone	Methyl n-amyl ketone	heptan-2-one	n-amyl methyl ketone	114.18546	CCCCCC(C)=O	InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3	methyl pentyl ketone	CATSNJVOTSVZJV-UHFFFAOYSA-N	C7H14O	Heptan-2-one		chebi:51867	chebi:18044		wikipedia	2-Heptanone;	;beilstein	1699063;	;kegg	C08380;	;gmelin	305860;	;formula	C7H14O;	;lipid_maps_instance	LMFA12000004;	;cas	110-43-0;	;pmid	16025460	20416794	12769891	14759148	2270874;	;knapsack	C00001254;	;reaxys	1699063
chebi:115913				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		391.505	C21H33N3O4	NNLGSVIPEFKMPH-DOXZYTNZSA-N	InChI=1S/C21H33N3O4/c1-6-7-20(25)23-16-8-9-18-17(10-16)21(26)24(4)12-19(27-5)14(2)11-22-15(3)13-28-18/h8-10,14-15,19,22H,6-7,11-13H2,1-5H3,(H,23,25)/t14-,15-,19-/m0/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@@H]([C@H](CN(C2=O)C)OC)C)C		chebi:24995		lincs	LSM-27370;	;formula	C21H33N3O4
chebi:35027				trifluralin		ZSDSQXJSNMTJDA-UHFFFAOYSA-N	InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3	CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O	2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline	alpha,alpha,alpha-trifluoro-2,6-dinitro-N,N-dipropyl-p-toluidine	2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)benzenamine	C13H16F3N3O4	335.27900				wikipedia	Trifluralin;	;pesticides	trifluralin;	;kegg	C14343;	;formula	C13H16F3N3O4;	;cas	1582-09-8;	;pmid	25277710	24984475	21544921	24584589;	;reaxys	1893555
chebi:95607				(2R,3R)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@H]1CN(C)CC3CCOCC3)[C@@H](C)CO	459.579	InChI=1S/C25H37N3O5/c1-17-13-28(18(2)16-29)25(31)22-11-21(6-5-19(3)30)12-26-24(22)33-23(17)15-27(4)14-20-7-9-32-10-8-20/h11-12,17-20,23,29-30H,7-10,13-16H2,1-4H3/t17-,18+,19+,23+/m1/s1	AEYCXANGZGGWKX-XQQXVUDOSA-N	C25H37N3O5		chebi:35618		lincs	LSM-6986;	;formula	C25H37N3O5
chebi:34023				phthalazin-1(2H)-one		InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)	1(2H)-Phthalazinone	O=c1[nH]ncc2ccccc12	Phthalazin-1-one	146.14612	C8H6N2O	phthalazone	IJAPPYDYQCXOEF-UHFFFAOYSA-N	phthalazin-1(2H)-one	phthalazinone				cas	119-39-1;	;beilstein	3654;	;kegg	C14473;	;reaxys	3654;	;formula	C8H6N2O
chebi:55473				ampicilloyl-butylamine		DEUIOQHUFBVJFK-ZXFNITATSA-N	(2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-(butylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid	422.54200	InChI=1S/C20H30N4O4S/c1-4-5-11-22-17(26)14(18-24-15(19(27)28)20(2,3)29-18)23-16(25)13(21)12-9-7-6-8-10-12/h6-10,13-15,18,24H,4-5,11,21H2,1-3H3,(H,22,26)(H,23,25)(H,27,28)/t13-,14-,15+,18-/m1/s1	AMP-BA	C20H30N4O4S	[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccccc1)C(=O)NCCCC	AMP-butylamine	Amp-BA	ampicilloyl butylamine		chebi:29347	chebi:48875		pmid	7716788;	;formula	C20H30N4O4S
chebi:119180				LSM-30629		593.711	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C32H36FN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(27-11-7-8-12-28(27)35(31)4)26-10-6-5-9-23(26)20-41-29(21)18-34(3)42(39,40)25-15-13-24(33)14-16-25/h5-16,21-22,29,37H,17-20H2,1-4H3/t21-,22-,29+/m1/s1	C32H36FN3O5S	VCVIZFGCRJKFPD-QLVXXPONSA-N		chebi:46867		lincs	LSM-30629;	;formula	C32H36FN3O5S
chebi:112205				1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)thio]ethyl]thiourea		330.514	CC1=CC=C(C=C1)SCCNC(=S)NC2=C(C=C(C=C2)C)C	MOJMVAYTMNIPLN-UHFFFAOYSA-N	C18H22N2S2	InChI=1S/C18H22N2S2/c1-13-4-7-16(8-5-13)22-11-10-19-18(21)20-17-9-6-14(2)12-15(17)3/h4-9,12H,10-11H2,1-3H3,(H2,19,20,21)				lincs	LSM-23617;	;formula	C18H22N2S2
chebi:73832				Asp-Val		CPMKYMGGYUFOHS-FSPLSTOPSA-N	InChI=1S/C9H16N2O5/c1-4(2)7(9(15)16)11-8(14)5(10)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/t5-,7-/m0/s1	C9H16N2O5	L-Asp-L-Val	alpha-aspartylvaline	L-alpha-aspartyl-L-valine	CC(C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O	aspartylvaline	DV	Aspartyl-Valine	L-alpha-Asp-L-Val	232.23370		chebi:46761		hmdb	HMDB28766;	;reaxys	1713814;	;formula	C9H16N2O5
chebi:117793				N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		C29H42FN3O6S	InChI=1S/C29H42FN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21+,22-,28+/m1/s1	KDWFAOIYLGHTDK-LLTQPOKBSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C	579.726		chebi:24995		lincs	LSM-29242;	;formula	C29H42FN3O6S
chebi:112847				8-[4-(4-fluorophenoxy)-3-nitrophenyl]-7-(2-hydroxyethyl)-3-(phenylmethyl)purine-2,6-dione		KYFFKLBLUZKIOW-UHFFFAOYSA-N	InChI=1S/C26H20FN5O6/c27-18-7-9-19(10-8-18)38-21-11-6-17(14-20(21)32(36)37)23-28-24-22(30(23)12-13-33)25(34)29-26(35)31(24)15-16-4-2-1-3-5-16/h1-11,14,33H,12-13,15H2,(H,29,34,35)	C1=CC=C(C=C1)CN2C3=C(C(=O)NC2=O)N(C(=N3)C4=CC(=C(C=C4)OC5=CC=C(C=C5)F)[N+](=O)[O-])CCO	517.466	C26H20FN5O6		chebi:35618		lincs	LSM-24257;	;formula	C26H20FN5O6
chebi:128851				LSM-40403		C[C@@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	415.484	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)11-10-16-8-9-18(28-4)19(30-16)13-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16+,18-,19+/m1/s1	HLSMAPUQSFTYPM-HYEGPXJVSA-N	C22H29N3O5		chebi:24995		lincs	LSM-40403;	;formula	C22H29N3O5
chebi:42459				5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1-prop-2-en-1-yl-1H-pyrazolo[3,4-c]pyridazin-3-amine		5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1-prop-2-en-1-yl-1H-pyrazolo[3,4-c]pyridazin-3-amine	InChI=1S/C21H17N7/c1-2-11-28-21-15(20(22)26-28)13-16(23-24-21)18-17-10-6-7-12-27(17)25-19(18)14-8-4-3-5-9-14/h2-10,12-13H,1,11H2,(H2,22,26)	367.40686	C21H17N7	WHPQRPGHYADIAQ-UHFFFAOYSA-N	1-ALLYL-5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE	[H]N([H])c1nn(c2nnc(c([H])c12)-c1c(nn2c([H])c([H])c([H])c([H])c12)-c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])=C([H])[H]				pdbechem	F29;	;formula	C21H17N7
chebi:100459				LSM-11834		InChI=1S/C29H35N3O5/c1-18-14-32(19(2)16-33)28(34)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-36-26(18)15-31(5)29(35)27-20(3)30-37-21(27)4/h6-13,18-19,26,33H,14-17H2,1-5H3/t18-,19-,26+/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=C(ON=C4C)C)[C@@H](C)CO	KKDNYDXSJAWXCE-LZJCXSABSA-N	505.606	C29H35N3O5				lincs	LSM-11834;	;formula	C29H35N3O5
chebi:95468				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=C(C=C6)OC7=CC=CC=C7	HZYAIKCNCGBDKG-AMMNGQDBSA-N	608.639	C35H32N2O8	InChI=1S/C35H32N2O8/c38-19-32-34-28(27-15-23(9-13-29(27)45-34)37-35(40)22-8-12-30-31(14-22)42-20-41-30)16-26(44-32)17-33(39)36-18-21-6-10-25(11-7-21)43-24-4-2-1-3-5-24/h1-15,26,28,32,34,38H,16-20H2,(H,36,39)(H,37,40)/t26-,28+,32+,34-/m1/s1		chebi:35618		lincs	LSM-6847;	;formula	C35H32N2O8
chebi:133306				[methyl(oxido)\{1-[6-(trifluoromethyl)pyridin-3-yl]ethyl\}-lambda(6)-sulfanylidene]cyanamide		[methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide	277.268	C=1(C=NC(=CC1)C(F)(F)F)C(S(C)(=NC#N)=O)C	InChI=1S/C10H10F3N3OS/c1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h3-5,7H,1-2H3	ZVQOOHYFBIDMTQ-UHFFFAOYSA-N	C10H10F3N3OS		chebi:18379		formula	C10H10F3N3OS
chebi:34174				17,17-Dimethyl-18-norandrosta-4,13-dien-3-one		284.436	C20H28O	CC1(C)CCC2=C1CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	InChI=1S/C20H28O/c1-19(2)10-9-16-15-5-4-13-12-14(21)8-11-20(13,3)18(15)7-6-17(16)19/h12,15,18H,4-11H2,1-3H3/t15-,18-,20-/m0/s1	17,17-Dimethyl-18-norandrosta-4,13-dien-3-one	SPKAUGWCKWXQFM-QSFXBCCZSA-N		chebi:35789		cas	1971-59-1;	;kegg	C14655;	;formula	C20H28O
chebi:34128				11,12,15-THETA		(5Z,8Z,13E,15S)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid	(5Z,8Z,13E)-(15S)-11,12,15-Trihydroxyeicosa-5,8,12-trienoic acid	PRMWQIVYOYCJQC-YZSNCDGGSA-N	C20H34O5	CCCCC[C@H](O)\\C=C\\C(O)C(O)C\\C=C/C\\C=C/CCCC(O)=O	11,12,15-Trihydroxyicosatrienoic acid	11,12,15-THETA	11,12,15S-Trihydroxy-5Z,8Z,13E-eicosatrienoate	(5Z,8Z,13E)-(15S)-11,12,15-Trihydroxyicosa-5,8,12-trienoic acid	InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/b6-4-,10-7-,16-15+/t17-,18?,19?/m0/s1	11,12,15S-Trihydroxy-5Z,8Z,13E-eicosatrienoic acid	11,12,15-TriHETRE	11,12,15-Trihydroxyicosatrienoate	354.482		chebi:26208	chebi:24654		kegg	C14782;	;hmdb	HMDB04684;	;pmid	14622984	21359215	16024567	15388505	12907422;	;formula	C20H34O5
chebi:104036				2-[[3-[2-(dimethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]thio]-N-(3-methoxyphenyl)acetamide		InChI=1S/C23H24N4O3S2/c1-26(2)11-12-27-22(29)21-20(17-9-4-5-10-18(17)32-21)25-23(27)31-14-19(28)24-15-7-6-8-16(13-15)30-3/h4-10,13H,11-12,14H2,1-3H3,(H,24,28)	UFEQYRJCKVCSOS-UHFFFAOYSA-N	468.595	C23H24N4O3S2	CN(C)CCN1C(=O)C2=C(C3=CC=CC=C3S2)N=C1SCC(=O)NC4=CC(=CC=C4)OC				lincs	LSM-15394;	;formula	C23H24N4O3S2
chebi:67997				(3S,10S)-panaxydiol		CCCCCCC[C@H](O)\\C=C\\C#CC#C[C@@H](O)C=C	InChI=1S/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+/t16-,17-/m0/s1	260.37130	DSVMWGREWREVQQ-LHGWUTHLSA-N	C17H24O2		chebi:17135		pmid	21417387;	;formula	C17H24O2
chebi:32052				Prifinium bromide		386.369	UCGJZJXOPSNTGZ-UHFFFAOYSA-M	C22H28N.Br	InChI=1S/C22H28N.BrH/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20;/h6-15,18H,4-5,16-17H2,1-3H3;1H/q+1;/p-1	Prifinium bromide	[Br-].CC[N+]1(CC)CCC(C1C)=C(c1ccccc1)c1ccccc1				cas	4630-95-9;	;kegg	D01377	C12814;	;formula	C22H28N.Br
chebi:65341				5-hydroxy-6E,8Z,11Z,14Z-icosatetraenoate		(6E,8Z,11Z,14Z)-5-hydroxyeicosa-6,8,11,14-tetraenoate	C20H31O3	InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,13-12-,16-14+	KGIJOOYOSFUGPC-XTDASVJISA-M	(6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate	CCCCC\\C=C/C\\C=C/C\\C=C/C=C/C(O)CCCC([O-])=O	5-HETE	5-hydroxy-6E,8Z,11Z,14Z-eicosatetraenoate	319.45830		chebi:57560	chebi:131871	chebi:131858		formula	C20H31O3
chebi:61878				acridone derivatives		9,10-dihydro-9-oxoacridine derivatives	acridone derivative	acridanone derivatives	9-acridone derivatives	acridin-9(10H)-one derivatives		chebi:3992		
chebi:69956				(1R,2E,4R,7E,11S,12R)-18-hydroxy-2,7-dolabelladiene		290.48340	C20H34O	2-[(1R,3aR,4E,6R,12aS)-3a,6,10-Trimethyl-1,2,3,3a,6,7,8,11,12,12a-decahydrocyclopenta[11]annulen-1-yl]-2-propanol	DPKKEAURYKNYJG-CUDBNEOOSA-N	[H][C@@]12CCC(C)=CCC[C@@H](C)\\C=C\\[C@@]1(C)CC[C@H]2C(C)(C)O	InChI=1S/C20H34O/c1-15-7-6-8-16(2)11-13-20(5)14-12-17(19(3,4)21)18(20)10-9-15/h7,11,13,16-18,21H,6,8-10,12,14H2,1-5H3/b13-11+,15-7+/t16-,17-,18+,20+/m1/s1				chemspider	26393339;	;pmid	21190330;	;formula	C20H34O
chebi:69970				12S,13R-dihydroxylabda-8(17),14-dien-19-oic acid		C20H32O4	336.46570	InChI=1S/C20H32O4/c1-6-20(5,24)16(21)12-14-13(2)8-9-15-18(14,3)10-7-11-19(15,4)17(22)23/h6,14-16,21,24H,1-2,7-12H2,3-5H3,(H,22,23)/t14-,15+,16-,18+,19-,20+/m0/s1	[H][C@@]12CCC(=C)[C@H](C[C@H](O)[C@](C)(O)C=C)[C@@]1(C)CCC[C@]2(C)C(O)=O	GGPPLWSUIOWFBI-YDMLNEHTSA-N				pmid	21226514;	;formula	C20H32O4
chebi:123687				N-(2-aminophenyl)-4-[[[(2R,3S)-9-[[cyclopropyl(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		InChI=1S/C35H43N5O5/c1-22-18-40(23(2)21-41)33(42)17-27-16-28(37-34(43)26-12-13-26)14-15-31(27)45-32(22)20-39(3)19-24-8-10-25(11-9-24)35(44)38-30-7-5-4-6-29(30)36/h4-11,14-16,22-23,26,32,41H,12-13,17-21,36H2,1-3H3,(H,37,43)(H,38,44)/t22-,23-,32-/m0/s1	613.748	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO	YCMQTTLPFMFYTR-HYUGZUBYSA-N	C35H43N5O5		chebi:22702		lincs	LSM-35129;	;formula	C35H43N5O5
chebi:86827				lignin cw compound-3010		500.16824709599996	ODALRVXAGPXQMZ-VOTSOKGWSA-N	CC(=O)OCC(C(C=1C=CC(=C(C1)OC)OC(C)=O)OC(C)=O)OC=2C=CC(\\C=C\\C=O)=CC2OC	InChI=1S/C26H28O10/c1-16(28)33-15-25(36-22-10-8-19(7-6-12-27)13-23(22)31-4)26(35-18(3)30)20-9-11-21(34-17(2)29)24(14-20)32-5/h6-14,25-26H,15H2,1-5H3/b7-6+	C26H28O10		chebi:36054		formula	C26H28O10
chebi:89469				PC(P-18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))		Phosphatidylcholine(18:1/20:5)	PC aa C38:6	1-(1-Enyl-oleoyl)-2-eicosapentaenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:1n9/20:5n3)	GPCho(18:1/20:5)	InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,25,27,31,33,38,41,45H,6-7,9,11-13,15,17-19,24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,23-21-,27-25-,33-31-,41-38-	Lecithin	790.105	Phosphatidylcholine(38:6)	[2-({2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	ZODCGHWSTRZXKA-HALYXBRLSA-N	GPCho(18:1n9/20:5n3)	C(C(CO/C=C\\CCCCCC/C=C\\CCCCCCCC)OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)OP([O-])(=O)OCC[N+](C)(C)C	PC(18:1n9/20:5n3)	GPCho(18:1w9/20:5w3)	GPCho(38:6)	PC(18:1/20:5)	C46H80NO7P	Phosphatidylcholine(18:1w9/20:5w3)	PC(38:6)	PC(18:1w9/20:5w3)		chebi:36313		hmdb	HMDB11321;	;pmid	24023812;	;formula	C46H80NO7P
chebi:31944				Oxazolam		Oxazolam	C18H17ClN2O2				cas	24143-17-7;	;kegg	D01278;	;formula	C18H17ClN2O2
chebi:102645				1-(2,5-difluorophenyl)-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4	InChI=1S/C29H32F2N6O5/c1-17-14-37(28(39)24-13-32-9-10-33-24)18(2)16-42-25-12-20(6-7-21(25)27(38)36(3)15-26(17)41-4)34-29(40)35-23-11-19(30)5-8-22(23)31/h5-13,17-18,26H,14-16H2,1-4H3,(H2,34,35,40)/t17-,18-,26-/m1/s1	ZXQGUZCJBQNBQR-UYPAYLBCSA-N	C29H32F2N6O5	582.599		chebi:24995		lincs	LSM-13992;	;formula	C29H32F2N6O5
chebi:72466				alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcNAcp		Neu5Gca2-3Galb1-4GlcNAcb	UCLLFEHQSRYVHM-FLPCITOWSA-N	alpha-N-glycoloylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	690.60240	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	InChI=1S/C25H42N2O20/c1-7(32)26-14-17(38)19(11(5-30)43-22(14)40)45-23-18(39)21(16(37)10(4-29)44-23)47-25(24(41)42)2-8(33)13(27-12(35)6-31)20(46-25)15(36)9(34)3-28/h8-11,13-23,28-31,33-34,36-40H,2-6H2,1H3,(H,26,32)(H,27,35)(H,41,42)/t8-,9+,10+,11+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22+,23-,25-/m0/s1	C25H42N2O20	3,5-dideoxy-5-(glycoloylamino)-D-glycero-beta-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc	Neu5Gcalpha2-3Galbeta1-4GlcNAcbeta				pmid	19443021	25568069;	;formula	C25H42N2O20
chebi:128528				N-[[(2R,3R,4S)-1-(cyclopentylmethyl)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide		XOPCKECUHROKNF-BHDDXSALSA-N	C23H29N3O2	InChI=1S/C23H29N3O2/c27-16-21-22(18-8-2-1-3-9-18)20(26(21)15-17-6-4-5-7-17)14-25-23(28)19-10-12-24-13-11-19/h1-3,8-13,17,20-22,27H,4-7,14-16H2,(H,25,28)/t20-,21+,22+/m0/s1	C1CCC(C1)CN2[C@H]([C@H]([C@H]2CO)C3=CC=CC=C3)CNC(=O)C4=CC=NC=C4	379.496				lincs	LSM-40082;	;formula	C23H29N3O2
chebi:107751				4-[[[4-(2-furanylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]thio]methyl]benzonitrile		HYHCSMHOCPTOLR-UHFFFAOYSA-N	C20H16N4OS2	392.500	C1=COC(=C1)CN2C(=NN=C2SCC3=CC=C(C=C3)C#N)CC4=CC=CS4	InChI=1S/C20H16N4OS2/c21-12-15-5-7-16(8-6-15)14-27-20-23-22-19(11-18-4-2-10-26-18)24(20)13-17-3-1-9-25-17/h1-10H,11,13-14H2		chebi:18379		lincs	LSM-19128;	;formula	C20H16N4OS2
chebi:35952				5-oxo monocarboxylic acid		5-oxo acid	5-oxo monocarboxylic acids		chebi:35871		
chebi:94312				5-phenyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine		C10H9N5	WTFRYRFNRVFFEJ-UHFFFAOYSA-N	InChI=1S/C10H9N5/c1-2-4-8(5-3-1)9-6-7-15-10(11-9)12-13-14-15/h1-6H,7H2,(H,11,12,14)	C1C=C(N=C2N1NN=N2)C3=CC=CC=C3	199.212				lincs	LSM-4948;	;formula	C10H9N5
chebi:126012				(3R)-N6-(2,3-dihydro-1H-inden-2-yl)-3-(2-hydroxyethyl)-N2-propan-2-yl-4-[3-(3-pyridinyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide		CC(C)NC(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CN=CC=C4)C(=O)NC5CC6=CC=CC=C6C5	ICCQWUGLOPHNCE-SSEXGKCCSA-N	C34H35N5O3	561.675	InChI=1S/C34H35N5O3/c1-21(2)36-34(42)39-20-27-18-29(33(41)37-28-16-23-7-3-4-8-24(23)17-28)38-32(31(27)30(39)12-14-40)25-10-5-9-22(15-25)26-11-6-13-35-19-26/h3-11,13,15,18-19,21,28,30,40H,12,14,16-17,20H2,1-2H3,(H,36,42)(H,37,41)/t30-/m1/s1				lincs	LSM-37579;	;formula	C34H35N5O3
chebi:105485				4-[4-[[1-(2-methylbutan-2-yl)-5-tetrazolyl]-(6-quinolinyl)methyl]-1-piperazinyl]phenol		CCC(C)(C)N1C(=NN=N1)C(C2=CC3=C(C=C2)N=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)O	C26H31N7O	457.572	InChI=1S/C26H31N7O/c1-4-26(2,3)33-25(28-29-30-33)24(20-7-12-23-19(18-20)6-5-13-27-23)32-16-14-31(15-17-32)21-8-10-22(34)11-9-21/h5-13,18,24,34H,4,14-17H2,1-3H3	ICDKBCHZJUMXBU-UHFFFAOYSA-N				lincs	LSM-16848;	;formula	C26H31N7O
chebi:62747				1-acyl-sn-glycero-3-phosphoglycerol		OCC(O)COP(O)(=O)OC[C@H](O)COC([*])=O	1-O-acyl-sn-glycero-3-phosphoglycerol	1-acyl-sn-glycero-3-phosphoglycerols	273.15440	(2R)-1-hydroxy-3-{[hydroxy(2-hydroxybutoxy)phosphoryl]oxy}propan-2-yl alkanoate		chebi:24360		kegg	C18126;	;formula	
chebi:69155				pouogenin C		C34H54O7	PTJLIXKRHKJPSE-FJZBMYBNSA-N	InChI=1S/C34H54O7/c1-21(12-15-29-33(8,9)31(39)17-18-34(29,10)41-25(5)36)11-14-26(37)19-23(3)28(40-24(4)35)20-27-22(2)13-16-30(38)32(27,6)7/h11,13,19,26-29,31,37,39H,12,14-18,20H2,1-10H3/b21-11+,23-19+/t26-,27-,28+,29+,31+,34+/m1/s1	CC(=O)O[C@@H](C[C@@H]1C(C)=CCC(=O)C1(C)C)C(\\C)=C\\[C@H](O)C\\C=C(/C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]1(C)OC(C)=O	574.78840				pmid	22148280;	;formula	C34H54O7
chebi:33507				diketoaldonic acid		diketoaldonic acid	diketoaldonic acids		chebi:33720		formula	
chebi:3310				calcium acetate		Ca(OAc)2	C4H6CaO4	calcium(II) acetate	calcium ethanoate	acetate of lime	InChI=1S/2C2H4O2.Ca/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2	[Ca++].CC([O-])=O.CC([O-])=O	brown acetate of lime	lime acetate	gray acetate of lime	lime pyrolignite	VSGNNIFQASZAOI-UHFFFAOYSA-L	calcium diacetate	158.16600				beilstein	3692527;	;kegg	D00931;	;gmelin	22320;	;formula	C4H6CaO4;	;cas	62-54-4;	;drugbank	DB00258
chebi:97653				2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-[(2-phenylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide		InChI=1S/C27H33N3O6/c1-30-22-10-9-20(16-25(31)28-12-13-34-2)36-24(22)17-35-23-11-8-19(15-21(23)27(30)33)29-26(32)14-18-6-4-3-5-7-18/h3-8,11,15,20,22,24H,9-10,12-14,16-17H2,1-2H3,(H,28,31)(H,29,32)/t20-,22+,24-/m0/s1	C27H33N3O6	CUJGJHGFROPBKV-FJIJXJHWSA-N	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CC=C4)CC(=O)NCCOC	495.568		chebi:22160		lincs	LSM-9032;	;formula	C27H33N3O6
chebi:62639				2-cis,6-trans,10-trans-geranylgeranyl diphosphate(3-)		OINNEUNVOZHBOX-KWBDAJKESA-K	di-trans,poly-cis-geranylgeranyl diphosphate	2-cis,6-trans,10-trans-geranylgeranyl diphosphate	(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl diphosphate	InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15-	C20H33O7P2	omega,E,E,Z-geranylgeranyl diphosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O	447.41930				formula	C20H33O7P2
chebi:111113				N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		InChI=1S/C35H60N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h17-18,21,26-29,33,40H,7-16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27-,28+,33+/m1/s1	XXBVUIDNUVBELT-RPWGJLQWSA-N	616.876	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3	C35H60N4O5		chebi:24995		lincs	LSM-22556;	;formula	C35H60N4O5
chebi:121933				1-(3-methoxyphenyl)-5-[(5-nitro-2-thiophenyl)methylidene]-1,3-diazinane-2,4,6-trione		C16H11N3O6S	InChI=1S/C16H11N3O6S/c1-25-10-4-2-3-9(7-10)18-15(21)12(14(20)17-16(18)22)8-11-5-6-13(26-11)19(23)24/h2-8H,1H3,(H,17,20,22)	UMWKECNWLQGLGP-UHFFFAOYSA-N	373.342	COC1=CC=CC(=C1)N2C(=O)C(=CC3=CC=C(S3)[N+](=O)[O-])C(=O)NC2=O				lincs	LSM-33376;	;formula	C16H11N3O6S
chebi:69023				preaustinoid A		InChI=1S/C26H36O6/c1-14-23(5)13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-16,31H,1,9-13H2,2-8H3/t15?,16?,22-,23-,24+,25+,26+/m0/s1	COC(=O)[C@]12C(=C)[C@](C)(CC3[C@@]4(C)CCC(=O)C(C)(C)C4CC[C@@]13C)C(=O)[C@@](C)(O)C2=O	methyl (6aR,7S,9R,11S,12bR)-9-hydroxy-4,4,6a,9,11,12b-hexamethyl-13-methylidene-3,8,10-trioxotetradecahydro-7,11-methanocycloocta[a]naphthalene-7(2H)-carboxylate	IRPHRMHQEPXQQF-XPDFGUEHSA-N	C26H36O6	444.56040		chebi:33308	chebi:36130	chebi:26878		pmid	21581839	21916432	12453515;	;formula	C26H36O6;	;reaxys	9304223
chebi:82902				N-acylicosaphytosphingosine-1-phosphocholine		N-acyleicosa-4-hydroxysphinganine-1-phosphocholine	icosaphytosphingomyelin	CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	537.68990	icosaphytoceramide-1-phosphocholine	C26H54N2O7PR		chebi:64583		formula	C26H54N2O7PR
chebi:37708		chebi:33936	chebi:33928		altrose		altro-hexose	C6H12O6	Alt	altrose		chebi:33917		wikipedia	Altrose;	;pmid	19968553	22038371;	;formula	C6H12O6
chebi:67556				zeaenol		(2E,5S,6S,7S,8E,11S)-5,6,7,15-tetrahydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,8,15,17-pentaen-13-one	InChI=1S/C19H24O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,14-15,18,20-23H,5,8H2,1-2H3/b6-4+,7-3+/t11-,14-,15-,18+/m0/s1	C19H24O7	(3S,5E,7S,8S,9S,11E)-7,8,9,16-tetrahydroxy-14-methoxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecin-1-one	364.38970	COc1cc(O)c2C(=O)O[C@@H](C)C\\C=C\\[C@H](O)[C@@H](O)[C@@H](O)C\\C=C\\c2c1	BPOLRDGTYHVUAY-YMFWJEOZSA-N		chebi:35618	chebi:25106	chebi:35681		pmid	21348465	20429578	21513293;	;formula	C19H24O7;	;reaxys	5484017
chebi:82168				Malonoben		InChI=1S/C18H22N2O/c1-17(2,3)14-8-12(7-13(10-19)11-20)9-15(16(14)21)18(4,5)6/h7-9,21H,1-6H3	C18H22N2O	282.38010	CC(C)(C)c1cc(C=C(C#N)C#N)cc(c1O)C(C)(C)C	MZOPWQKISXCCTP-UHFFFAOYSA-N				cas	10537-47-0;	;lincs	LSM-4617;	;kegg	C19039;	;formula	C18H22N2O
chebi:32802		chebi:18758	chebi:405		(S)-4-hydroxymandelic acid		(S)-2-Hydroxy-2-(4-hydroxyphenyl)acetate	168.14672	YHXHKYRQLYQUIH-ZETCQYMHSA-N	InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m0/s1	(S)-4-Hydroxymandelate	O[C@H](C(O)=O)c1ccc(O)cc1	4-hydroxy-L-mandelic acid	(2S)-hydroxy(4-hydroxyphenyl)acetic acid	C8H8O4		chebi:16388		beilstein	3199921;	;pdbechem	HHH;	;kegg	C03198;	;reaxys	3199921;	;formula	C8H8O4
chebi:89555				Vanillic acid-4-O-glucuronide		COC1=CC(=CC=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)C)C(O)=O	(2S,3S,4R,5R,6S)-6-(4-carboxy-2-methoxyphenoxy)-3,4-dihydroxy-5-methyloxane-2-carboxylic acid	C15H18O9	InChI=1S/C15H18O9/c1-6-10(16)11(17)12(14(20)21)24-15(6)23-8-4-3-7(13(18)19)5-9(8)22-2/h3-6,10-12,15-17H,1-2H3,(H,18,19)(H,20,21)/t6-,10-,11+,12+,15-/m1/s1	342.299	MBNPZIKKKDDLLL-QGZCQISNSA-N				hmdb	HMDB60024;	;pmid	22827565;	;formula	C15H18O9
chebi:95184				(1S,15R,19S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester		BLGXFZZNTVWLAY-CJIGJYAPSA-N	354.444	InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18?,19-/m0/s1	COC(=O)[C@H]1[C@H]2C[C@H]3C4=C(CCN3C[C@@H]2CCC1O)C5=CC=CC=C5N4	C21H26N2O3				lincs	LSM-6465;	;formula	C21H26N2O3
chebi:109157				2-(2-methoxyphenoxy)-N-[(2-methoxyphenyl)methyl]acetamide		C17H19NO4	InChI=1S/C17H19NO4/c1-20-14-8-4-3-7-13(14)11-18-17(19)12-22-16-10-6-5-9-15(16)21-2/h3-10H,11-12H2,1-2H3,(H,18,19)	FDRIAZDRQICXMO-UHFFFAOYSA-N	COC1=CC=CC=C1CNC(=O)COC2=CC=CC=C2OC	301.338		chebi:51683		lincs	LSM-20554;	;formula	C17H19NO4
chebi:132777				1-linoleoyl-2-isoheptadecanoyl-3-isopentadecanoyl-sn-glycerol		ZFWYFEABDJPHPI-XWMQRDAESA-N	1-[(9Z,12Z)-octadecadienoyl]-2-(15-methylhexadecanoyl)-3-(13-methyltetradecanoyl)-sn-glycerol	TAG(18:2/17:0Delta/15:0Delta)	O(C[C@@H](OC(CCCCCCCCCCCCCC(C)C)=O)COC(CCCCCCCCCCCC(C)C)=O)C(=O)CCCCCCC/C=C\\C/C=C\\CCCCC	C53H98O6	InChI=1S/C53H98O6/c1-6-7-8-9-10-11-12-13-14-15-18-23-28-33-38-43-51(54)57-46-50(47-58-52(55)44-39-34-29-25-20-22-27-32-37-42-49(4)5)59-53(56)45-40-35-30-24-19-16-17-21-26-31-36-41-48(2)3/h10-11,13-14,48-50H,6-9,12,15-47H2,1-5H3/b11-10-,14-13-/t50-/m1/s1	(2R)-[(15-methylhexadecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate	831.344	TG(18:2/17:0Delta/15:0Delta)		chebi:64615	chebi:84662		pmid	23475189;	;formula	C53H98O6
chebi:57362				beta-alanyl-CoA(3-)		3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-azaniumylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	beta-alanyl-CoA trianion	beta-alanyl-coenzyme A(3-)	S-beta-alanyl-CoA(3-)	3-aminopropionyl-CoA(3-)	InChI=1S/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-3/t13-,17-,18-,19+,23-/m1/s1	835.58800	beta-Ala-CoA(3-)	S-beta-Ala-CoA(3-)	C24H38N8O17P3S	RUWSXZUPLIXLGD-IEXPHMLFSA-K	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[NH3+]				formula	C24H38N8O17P3S
chebi:57495				2-aminomuconate 6-semialdehyde(1-)		[H]C(=O)\\C=C/C=C(/N)C([O-])=O	QCGTZPZKJPTAEP-REDYYMJGSA-M	(2E,4Z)-2-amino-6-oxohexa-2,4-dienoate	C6H6NO3	140.11670	InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/p-1/b2-1-,5-3+		chebi:33558		beilstein	10157394;	;formula	C6H6NO3
chebi:67697				(-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-one		InChI=1S/C27H34O4/c1-16-11-12-20-21(26(20,4)5)14-17(2)24(29)27(15-18(3)23(28)22(27)13-16)31-25(30)19-9-7-6-8-10-19/h6-10,13-14,18,20-23,28H,11-12,15H2,1-5H3/b16-13+,17-14+/t18-,20-,21+,22-,23-,27+/m0/s1	422.55650	C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@@H](\\C=C(C)\\CC[C@H]3[C@@H](\\C=C(C)\\C2=O)C3(C)C)[C@H]1O	C27H34O4	(1aR,2E,4aR,6S,7S,7aS,8E,11aS)-7-hydroxy-1,1,3,6,9-pentamethyl-4-oxo-1,1a,4,5,6,7,7a,10,11,11a-decahydro-4aH-cyclopenta[a]cyclopropa[f][11]annulen-4a-yl benzoate	JQVANXRIXMMSKB-LXZIDKIQSA-N		chebi:36054		reaxys	21556523;	;formula	C27H34O4;	;pmid	21534583
chebi:132276				(11S,12R)-EET		11S,12R-EET	C20H32O3	(5Z,8Z)-10-{(2S,3R)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid	11S,12R-epoxy-5Z,8Z,14Z-eicosatrienoic acid	C(CCC)C/C=C\\C[C@@H]1[C@H](C/C=C\\C/C=C\\CCCC(O)=O)O1	InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-/t18-,19+/m1/s1	(11S,12R)-epoxy-(5Z,8Z,14Z)-eicosatrienoic acid	11S,12R-EpETrE	(11S,12R)-epoxy-(5Z,8Z,14Z)-icosatrienoic acid	11(S),12(R)-EET	(11S,12R)-EpETrE	DXOYQVHGIODESM-LZXKBWHHSA-N	11(S),12(R)-EpETrE	320.467		chebi:34130		lipid_maps_instance	LMFA03080014;	;pmid	24763066	20972997	7996455	12391270;	;formula	C20H32O3;	;reaxys	4697199
chebi:73866				N-glycosylated dialkylglycerophosphoethanolamine		N-glycosylated dialkylglycerophosphoethanolamines		chebi:37814		formula	
chebi:47459				cis-heme d hydroxychlorin gamma-spirolactone		InChI=1S/C34H33N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H2-,35,36,37,38,39,40);/q-1;+2/p-1/t33-,34+;/m0./s1	Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC(O)=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@]1(CCC(=O)O1)[C@@]3(C)O	CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE	632.48700	{3-[(2RS,5'SR)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa(4)N(21'),N(22'),N(23'),N(24')]propanoato(2-)}iron	C34H32FeN4O5	HMYRFFHHXXPRDI-XCVPDAMTSA-M	cis-haem d hydroxychlorin gamma-spirolactone		chebi:37581	chebi:25384	chebi:26878		pdbechem	HDD;	;pmid	8621527;	;formula	C34H32FeN4O5
chebi:70122				(-)-leucophyllone		(13alpha,14beta,17alpha,20S,23E)-25-methoxylanosta-7,23-dien-3-one	454.72750	VUTMJNYAUWPTQA-ADMPYRPZSA-N	InChI=1S/C31H50O2/c1-21(11-10-17-27(2,3)33-9)22-14-19-31(8)24-12-13-25-28(4,5)26(32)16-18-29(25,6)23(24)15-20-30(22,31)7/h10,12,17,21-23,25H,11,13-16,18-20H2,1-9H3/b17-10+/t21-,22-,23-,25-,29+,30-,31+/m0/s1	C31H50O2	COC(C)(C)\\C=C\\C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C		chebi:36130	chebi:25698		pmid	21182258;	;formula	C31H50O2;	;reaxys	7392049
chebi:88950				3-Oxoglutaric acid		3-oxopentanedioic acid	146.098	O=C(CC(O)=O)CC(O)=O	C5H6O5	InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)	OXTNCQMOKLOUAM-UHFFFAOYSA-N		chebi:25754		cas	542-05-2;	;wikipedia	3-oxoglutaric_acid;	;hmdb	HMDB13701;	;pmid	22372404;	;formula	C5H6O5
chebi:84523				1,2-dihexadecanoyl-sn-glycero-3-phosphoserine		1,2-Dipalmitoylglycerophosphorylserine	KLFKZIQAIPDJCW-GPOMZPHUSA-N	InChI=1S/C38H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)(H,44,45)/t34-,35+/m1/s1	C38H74NO10P	735.96860	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC	1,2-dipalmitoyl-sn-glycero-3-phosphoserine	PS(16:0/16:0)	O-{[(2R)-2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}-L-serine	Phosphatidylserine (16:0/16:0)	PSer(16:0/16:0)		chebi:11750		hmdb	HMDB00614;	;formula	C38H74NO10P;	;lipid_maps_instance	LMGP03010029
chebi:9368		chebi:66536		swerchirin		InChI=1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-15-10(20-2)4-3-8(16)13(15)14(12)18/h3-6,16-17H,1-2H3	1,8-Dihydroxy-3,5-dimethoxyxanthone	3,5-Dimethoxy-1,8-dihydroxyxanthone	methylbellidifolin	5-O-Methylbellidifolin	COc1cc(O)c2c(c1)oc1c(OC)ccc(O)c1c2=O	288.25220	Swerchirin	GNSHHHWDGOHNPC-UHFFFAOYSA-N	1,8-dihydroxy-3,5-dimethoxy-9H-xanthen-9-one	C15H12O6		chebi:51149	chebi:35618		kegg	C10091;	;formula	288.25220	C15H12O6;	;cas	521-65-3;	;patent	IN179769;	;reaxys	313581;	;knapsack	C00002973;	;pmid	19260313	12575167	1891489
chebi:101007				3-chloro-N-[(2S,3R)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide		C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC	C22H30Cl2N2O6S2	InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-7-5-6-19(24)12-21)22(32-4)14-25(3)33(28,29)20-10-8-18(23)9-11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17+,22-/m0/s1	553.522	JTCZGLOUSBJUER-JKSBSHDWSA-N		chebi:35358		lincs	LSM-12380;	;formula	C22H30Cl2N2O6S2
chebi:104707				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C29H41N3O5	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC	511.654	InChI=1S/C29H41N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,33H,8-10,15,17-19H2,1-4H3,(H,31,34)/t20-,21-,22+,27+/m1/s1	AOLQWFIMADKXQA-YHZQYDDPSA-N		chebi:24995		lincs	LSM-16070;	;formula	C29H41N3O5
chebi:62374				alpha-Neu5Ac-(2->3)-beta-D-Gal (1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		C62H106N3O35R	1453.50410	(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	IV3-a-NeuAc,III3-a-Fuc-nLc4Cer	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	IV3NeuAc,III3Fuc-nLc4Cer	(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1 (Neu5Ac)1 (Cer)1		chebi:36542		kegg	G00063;	;pmid	7693048;	;formula	C62H106N3O35R
chebi:45783		chebi:305376	chebi:45781	chebi:38918		imatinib		InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)	C29H31N7O	alpha-(4-methyl-1-piperazinyl)-3'-((4-(3-pyridyl)-2-pyrimidinyl)amino)-p-toluidide	KTUFNOKKBVMGRW-UHFFFAOYSA-N	4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide	4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE	493.60270	STI 571	CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1	imatinib		chebi:22702		wikipedia	Imatinib;	;lincs	LSM-1023;	;kegg	D08066;	;formula	493.60270	C29H31N7O;	;beilstein	7671333;	;patent	US5521184	EP564409;	;pdbechem	STI;	;reaxys	7671333;	;cas	152459-95-5;	;hmdb	HMDB14757;	;drugbank	DB00619;	;pmid	18809244	18548219	18216472	14715630	19527930	23394269	18376233	23580311	14660054	18623899	17457302	18337118	19415889	17410337	15966213	17717205	16983347	17190842	22891806	19853594	15073101	19052981	23503753	23536338	16826359	19020005	18780518	23574742	15722647	23480638	19242505	18344535	15794712	23587588	23183914	16122278	18193246	15170967	18407734	19810774	23313020	19749465	19920908	19077095	19182535	19591692	18420270	19097599	19693287	23075630	18423008
chebi:118999				2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[(3-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-(4-phenylphenyl)acetamide		489.564	COC1=CC=CC(=C1)NC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	C28H31N3O5	LTCMWRCKDZHFDM-ZNZIZOMTSA-N	InChI=1S/C28H31N3O5/c1-35-23-9-5-8-22(16-23)30-28(34)31-25-15-14-24(36-26(25)18-32)17-27(33)29-21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-13,16,24-26,32H,14-15,17-18H2,1H3,(H,29,33)(H2,30,31,34)/t24-,25+,26+/m1/s1				lincs	LSM-30448;	;formula	C28H31N3O5
chebi:91500				LSM-1274		OTPNDVKVEAIXTI-UHFFFAOYSA-N	393.395	C24H15N3O3	C1CC2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C1O2)C7=C53)C(=O)NC6=O	InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)				lincs	LSM-1274;	;formula	C24H15N3O3
chebi:30231				nitrogen trifluoride		GVGCUCJTUSOZKP-UHFFFAOYSA-N	nitrogen trifluoride	trifluoridonitrogen	NF3	trifluoroammonia	71.00195	InChI=1S/F3N/c1-4(2)3	trifluoroazane	FN(F)F	[NF3]	F3N	trifluoroamine	nitrogen fluoride				cas	7783-54-2;	;gmelin	1551;	;formula	F3N
chebi:96639				2-cyclopropyl-N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		InChI=1S/C27H35N3O4/c1-17-7-5-6-8-22(17)21-12-23-26(28-13-21)34-24(15-29(4)25(32)11-20-9-10-20)18(2)14-30(27(23)33)19(3)16-31/h5-8,12-13,18-20,24,31H,9-11,14-16H2,1-4H3/t18-,19+,24+/m1/s1	C27H35N3O4	465.586	DUJQZBWFZFXOJW-IMWIBFENSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3C)O[C@H]1CN(C)C(=O)CC4CC4)[C@@H](C)CO				lincs	LSM-8018;	;formula	C27H35N3O4
chebi:98192				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-1-propanoyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		InChI=1S/C20H27N3O4/c1-2-16(25)23-18-13(11-22-15(18)7-6-8-17(22)26)14(12-24)19(23)20(27)21-9-4-3-5-10-21/h6-8,13-14,18-19,24H,2-5,9-12H2,1H3/t13-,14-,18+,19-/m1/s1	373.447	C20H27N3O4	CCC(=O)N1[C@H]2[C@H](CN3C2=CC=CC3=O)[C@H]([C@@H]1C(=O)N4CCCCC4)CO	DUBNWEBJLMWVKU-TUFGIGEDSA-N		chebi:22475		lincs	LSM-9571;	;formula	C20H27N3O4
chebi:112855				N-(1,3-diphenylpropan-2-ylideneamino)-2-hydroxybenzamide		C22H20N2O2	C1=CC=C(C=C1)CC(=NNC(=O)C2=CC=CC=C2O)CC3=CC=CC=C3	344.407	InChI=1S/C22H20N2O2/c25-21-14-8-7-13-20(21)22(26)24-23-19(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-14,25H,15-16H2,(H,24,26)	QFVJHYPEYPPEOO-UHFFFAOYSA-N				lincs	LSM-24265;	;formula	C22H20N2O2
chebi:122322				N-cyclohexyl-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[[(4-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		417.499	C22H31N3O5	KHPOILJWMXIQKX-XUVXKRRUSA-N	InChI=1S/C22H31N3O5/c1-29-17-9-7-16(8-10-17)24-22(28)25-19-12-11-18(30-20(19)14-26)13-21(27)23-15-5-3-2-4-6-15/h7-12,15,18-20,26H,2-6,13-14H2,1H3,(H,23,27)(H2,24,25,28)/t18-,19+,20+/m0/s1	COC1=CC=C(C=C1)NC(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3CCCCC3				lincs	LSM-33765;	;formula	C22H31N3O5
chebi:8256				Plantamajoside		640.588	InChI=1S/C29H36O16/c30-11-19-22(37)23(38)24(39)29(42-19)45-27-25(40)28(41-8-7-14-2-5-16(33)18(35)10-14)43-20(12-31)26(27)44-21(36)6-3-13-1-4-15(32)17(34)9-13/h1-6,9-10,19-20,22-35,37-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1	KFEFLPDKISUVNR-QJEHNBJNSA-N	Plantamajoside	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	C29H36O16		chebi:24689		cas	104777-68-6;	;kegg	C10485;	;knapsack	C00002767;	;formula	C29H36O16
chebi:16035		chebi:11400	chebi:19267	chebi:842		2'-hydroxy-2,3-dihydrodaidzein		272.25278	WBOWBLGZAXVREM-UHFFFAOYSA-N	C15H12O5	2'-Hydroxydihydrodaidzein	Oc1ccc(C2COc3cc(O)ccc3C2=O)c(O)c1	2'-hydroxy-2,3-dihydrodaidzein	3-(2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-4H-chromen-4-one	2',4',7-trihydroxyisoflavanone	InChI=1S/C15H12O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-6,12,16-18H,7H2	2'-Hydroxy-2,3-dihydrodaidzein		chebi:72739		kegg	C03567;	;formula	C15H12O5;	;beilstein	5586737;	;reaxys	5586737;	;metacyc	2-HYDROXY-23-DIHYDRODAIDZEIN;	;knapsack	C00009535;	;pmid	2306102
chebi:101008				1-[(2S,3S,6S)-6-[2-[4-(3-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propylurea		C20H28FN5O3	405.467	CCCNC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CCN2C=C(N=N2)C3=CC(=CC=C3)F	InChI=1S/C20H28FN5O3/c1-2-9-22-20(28)23-17-7-6-16(29-19(17)13-27)8-10-26-12-18(24-25-26)14-4-3-5-15(21)11-14/h3-5,11-12,16-17,19,27H,2,6-10,13H2,1H3,(H2,22,23,28)/t16-,17-,19+/m0/s1	BSYBIQMXMHXRRQ-JENIJYKNSA-N				lincs	LSM-12381;	;formula	C20H28FN5O3
chebi:97981				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide		458.484	InChI=1S/C23H27FN4O5/c24-16-3-1-15(2-4-16)10-27-22(30)9-18-5-6-20-21(33-18)14-32-13-17(29)12-28(20)23(31)19-11-25-7-8-26-19/h1-4,7-8,11,17-18,20-21,29H,5-6,9-10,12-14H2,(H,27,30)/t17-,18+,20+,21-/m1/s1	AVCDQRNGDYLZTC-YXYSEUPNSA-N	C23H27FN4O5	C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)C3=NC=CN=C3)O)O[C@@H]1CC(=O)NCC4=CC=C(C=C4)F		chebi:37622		lincs	LSM-9360;	;formula	C23H27FN4O5
chebi:128336				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4	OANCONKVZGQSHB-QTLXSIBASA-N	C35H46N4O5	602.765	InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27+,33-/m0/s1		chebi:24995		lincs	LSM-39891;	;formula	C35H46N4O5
chebi:105996				7-chloro-3-hydroxy-2-[3-(trifluoromethyl)phenyl]-4-quinazolinone		InChI=1S/C15H8ClF3N2O2/c16-10-4-5-11-12(7-10)20-13(21(23)14(11)22)8-2-1-3-9(6-8)15(17,18)19/h1-7,23H	C1=CC(=CC(=C1)C(F)(F)F)C2=NC3=C(C=CC(=C3)Cl)C(=O)N2O	C15H8ClF3N2O2	340.685	WLMYZFDFXUHTHH-UHFFFAOYSA-N				lincs	LSM-17357;	;formula	C15H8ClF3N2O2
chebi:108565				(2,5-dimethylanilino)thiourea		C9H13N3S	InChI=1S/C9H13N3S/c1-6-3-4-7(2)8(5-6)11-12-9(10)13/h3-5,11H,1-2H3,(H3,10,12,13)	IXOJKRFUDRHUCH-UHFFFAOYSA-N	CC1=CC(=C(C=C1)C)NNC(=S)N	195.286				lincs	LSM-19939;	;formula	C9H13N3S
chebi:89076				PG(16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))		GPG(38:6)	1-(9Z-Hexadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	Phosphatidylglycerol(16:1w7/22:5w3)	Phosphatidylglycerol(38:6)	Phosphatidylglycerol(16:1n7/22:5n3)	GPG(16:1/22:5)	PG(38:6)	Phosphatidylglycerol(16:1/22:5)	GPG(16:1w7/22:5w3)	1-Palmitoleoyl-2-docosapentaenoyl-sn-glycero-3-phosphoglycerol	C44H75O10P	InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24,26,41-42,45-46H,3-4,6,8-10,12,15,19,22-23,25,27-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,16-14-,18-17-,21-20-,26-24-/t41-,42+/m0/s1	PG(16:1w7/22:5w3)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	PG(16:1n7/22:5n3)	GPG(16:1n7/22:5n3)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(9Z)-hexadec-9-enoyloxy]propoxy]phosphinic acid	795.036	SVKGTVFNVHYWFY-CJUAJECJSA-N	PG(16:1/22:5)		chebi:17517		hmdb	HMDB10598;	;pmid	20671299;	;formula	C44H75O10P
chebi:116206				N-[(2-adamantylamino)-sulfanylidenemethyl]hexanamide		KYLITGQQDLYBCT-UHFFFAOYSA-N	C17H28N2OS	CCCCCC(=O)NC(=S)NC1C2CC3CC1CC(C2)C3	InChI=1S/C17H28N2OS/c1-2-3-4-5-15(20)18-17(21)19-16-13-7-11-6-12(9-13)10-14(16)8-11/h11-14,16H,2-10H2,1H3,(H2,18,19,20,21)	308.484		chebi:29348		lincs	LSM-27662;	;formula	C17H28N2OS
chebi:82240				Dinoseb acetate		RDJTWDKSYLLHRW-UHFFFAOYSA-N	C12H14N2O6	InChI=1S/C12H14N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7H,4H2,1-3H3	CCC(C)c1cc(cc(c1OC(C)=O)[N+]([O-])=O)[N+]([O-])=O	282.24940		chebi:36054		cas	2813-95-8;	;kegg	C19119;	;formula	C12H14N2O6
chebi:110068				1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		456.539	C23H32N6O4	LAMQXQQGALMYJX-TWOQFEAHSA-N	InChI=1S/C23H32N6O4/c1-14(2)27-23(32)28(5)11-20-15(3)10-29(16(4)12-30)22(31)19-6-17(9-26-21(19)33-20)18-7-24-13-25-8-18/h6-9,13-16,20,30H,10-12H2,1-5H3,(H,27,32)/t15-,16-,20+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO		chebi:35618		lincs	LSM-21495;	;formula	C23H32N6O4
chebi:77475				1-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate(2-)		414.47390	3-[(9Z,12Z,15Z)-octadeca-9,12,15-trien-1-yloxy]-2-oxopropyl phosphate	XPPNSIXWMCDITM-PDBXOOCHSA-L	1-(9cis,12cis,15cis)-octadecatrienylglycerone 3-phosphate(2-)	1-O-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCCOCC(=O)COP([O-])([O-])=O	InChI=1S/C21H37O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h3-4,6-7,9-10H,2,5,8,11-20H2,1H3,(H2,23,24,25)/p-2/b4-3-,7-6-,10-9-	1-O-(9Z,12Z,15Z)-octadecatrienyl-DHAP(2-)	C21H35O6P		chebi:73315		formula	C21H35O6P
chebi:29548				Calcium-dependent antibiotic		1497.433	InChI=1S/C67H80N14O26/c1-4-9-44-55(107-44)66(104)77-43(27-82)61(99)80-51-29(3)106-67(105)42(20-32-25-70-37-13-8-6-11-35(32)37)76-62(100)50(28(2)18-46(85)86)79-65(103)53(54(93)56(68)94)78-45(84)26-71-57(95)39(21-47(87)88)75-64(102)52(30-14-16-33(83)17-15-30)81-60(98)41(23-49(91)92)73-59(97)40(22-48(89)90)72-58(96)38(74-63(51)101)19-31-24-69-36-12-7-5-10-34(31)36/h5-8,10-17,24-25,28-29,38-44,50-55,69-70,82-83,93H,4,9,18-23,26-27H2,1-3H3,(H2,68,94)(H,71,95)(H,72,96)(H,73,97)(H,74,101)(H,75,102)(H,76,100)(H,77,104)(H,78,84)(H,79,103)(H,80,99)(H,81,98)(H,85,86)(H,87,88)(H,89,90)(H,91,92)/t28?,29?,38-,39+,40+,41+,42+,43+,44?,50+,51+,52-,53-,54+,55?/m1/s1	CCCC1OC1C(=O)N[C@@H](CO)C(=O)N[C@H]1C(C)OC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)c1ccc(O)cc1)[C@H](O)C(N)=O)C(C)CC(O)=O	C67H80N14O26	XBPJBGYZBLYHLT-WSMHCRMLSA-N	CDA	Calcium-dependent antibiotic		chebi:15841		kegg	C12024;	;formula	C67H80N14O26
chebi:58170				psychosine sulfate zwitterion		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O)[C@H]1O	C24H47NO10S	InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1	psychosine sulfate	541.69600	(2S,3R,4E)-2-azaniumyl-3-hydroxyoctadec-4-en-1-yl 6-O-sulfonato-beta-D-galactopyranoside	UIEYIJKBVSNMMH-PIIMIWFASA-N				formula	C24H47NO10S
chebi:124995				LSM-36456		1157.445	InChI=1S/2C26H30N3.C23H16O6/c2*1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h2*6-10,12,14-18H,11,13H2,1-5H3;1-10,24-25H,11H2,(H,26,27)(H,28,29)/q2*+1;	KOQZANVPTWLKGU-UHFFFAOYSA-N	CC1=CC(=C(N1C2=CC=CC=C2)C)CCC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.CC1=CC(=C(N1C2=CC=CC=C2)C)CCC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O	C75H76N6O6		chebi:25483		lincs	LSM-36456;	;formula	C75H76N6O6
chebi:16008		chebi:49777	chebi:26593	chebi:9005	chebi:15060		salicylaldehyde		SMQUZDBALVYZAC-UHFFFAOYSA-N	2-Hydroxybenzaldehyde	InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H	122.12134	C7H6O2	[H]C(=O)c1ccccc1O	o-formylphenol	salicylaldehyde	Salicylaldehyde	Salicylaldehyd	2-hydroxybenzaldehyde	salicylal	Salizylaldehyd	o-Hydroxybenzaldehyde		chebi:24673		wikipedia	Salicylaldehyde;	;um-bbd_compid	c0337;	;pdbechem	NK;	;kegg	C06202;	;formula	C7H6O2;	;beilstein	471388;	;metacyc	SALICYLALDEHYDE;	;reaxys	471388;	;cas	90-02-8;	;hmdb	HMDB34170;	;gmelin	3273;	;pmid	23379671	23715243	18247142
chebi:127058				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C26H33F3N4O6S/c1-16-13-33(17(2)15-34)24(35)12-18-11-21(9-10-22(18)39-23(16)14-32(3)40(4,37)38)31-25(36)30-20-7-5-19(6-8-20)26(27,28)29/h5-11,16-17,23,34H,12-15H2,1-4H3,(H2,30,31,36)/t16-,17+,23+/m0/s1	C26H33F3N4O6S	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	586.626	HZSXZCOBWRAVOF-YGKZAACZSA-N				lincs	LSM-38621;	;formula	C26H33F3N4O6S
chebi:107973				3,4,5-trimethoxy-N-[2-(1-methyl-2-benzimidazolyl)ethyl]benzamide		C20H23N3O4	369.415	InChI=1S/C20H23N3O4/c1-23-15-8-6-5-7-14(15)22-18(23)9-10-21-20(24)13-11-16(25-2)19(27-4)17(12-13)26-3/h5-8,11-12H,9-10H2,1-4H3,(H,21,24)	CKIZQFCGETXRJP-UHFFFAOYSA-N	CN1C2=CC=CC=C2N=C1CCNC(=O)C3=CC(=C(C(=C3)OC)OC)OC				lincs	LSM-19350;	;formula	C20H23N3O4
chebi:109936				(2R)-2-[(4R,5S)-4-methyl-8-(2-methylphenyl)-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		OGNBHIXSMVQURJ-YOSAUDMPSA-N	CCCN(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=CC=C3C)[C@H](C)CO)C	C25H36N2O4S	InChI=1S/C25H36N2O4S/c1-6-13-26(5)16-24-19(3)15-27(20(4)17-28)32(29,30)25-12-11-21(14-23(25)31-24)22-10-8-7-9-18(22)2/h7-12,14,19-20,24,28H,6,13,15-17H2,1-5H3/t19-,20-,24-/m1/s1	460.631				lincs	LSM-21363;	;formula	C25H36N2O4S
chebi:35040				UCL 1684		6,10-Diaza-3(1,3)8,(1,4)-dibenzena-1,5(1,4)-diquinolinacyclodecaphane	C34H30N4	494.630	UCL 1684	C1Nc2cc[n+](Cc3cccc(C[n+]4ccc(NCc5ccc1cc5)c1ccccc41)c3)c1ccccc21	InChI=1S/C34H28N4/c1-3-10-33-29(8-1)31-16-18-37(33)23-27-6-5-7-28(20-27)24-38-19-17-32(30-9-2-4-11-34(30)38)36-22-26-14-12-25(13-15-26)21-35-31/h1-20H,21-24H2/p+2/b35-31+,36-32+	HZWVJPDDZQOYGA-QUTRQNJUSA-P				kegg	C13783;	;formula	C34H30N4
chebi:86725				lignin cw compound-2031		COC=1C=C(C=CC1O)\\C=C(\\C(=C\\C=2C=CC(=C(C2)OC)O)\\C(O)=O)/C(O)=O	InChI=1S/C20H18O8/c1-27-17-9-11(3-5-15(17)21)7-13(19(23)24)14(20(25)26)8-12-4-6-16(22)18(10-12)28-2/h3-10,21-22H,1-2H3,(H,23,24)(H,25,26)/b13-7-,14-8-	C20H18O8	SPKZMOSDXTYXLK-PVRNWPCDSA-N	386.10016753599996				formula	C20H18O8
chebi:124335				(2R,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		C32H41N3O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@H](C)CO	KPMYWLOWNANZDW-GQIGMWPISA-N	531.687	InChI=1S/C32H41N3O4/c1-23-19-35(24(2)22-36)32(37)18-26-17-27(33(3)4)13-16-30(26)39-31(23)21-34(5)20-25-11-14-29(15-12-25)38-28-9-7-6-8-10-28/h6-17,23-24,31,36H,18-22H2,1-5H3/t23-,24-,31+/m1/s1		chebi:35618		lincs	LSM-35777;	;formula	C32H41N3O4
chebi:111866				1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		C24H40N4O4	InChI=1S/C24H40N4O4/c1-7-11-25-24(30)26-19-9-10-21-20(13-19)23(29)27(5)15-22(31-6)17(3)14-28(12-8-2)18(4)16-32-21/h9-10,13,17-18,22H,7-8,11-12,14-16H2,1-6H3,(H2,25,26,30)/t17-,18-,22+/m0/s1	448.600	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC)C	RPQYAYCERJLDHX-NPPFBWRTSA-N		chebi:24995		lincs	LSM-23279;	;formula	C24H40N4O4
chebi:52314				rhodamine 101		[O-]C(=O)c1ccccc1C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34	C32H30N2O3	2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzoate	Rhodamine 640	490.59220	InChI=1S/C32H30N2O3/c35-32(36)22-10-2-1-9-21(22)27-25-17-19-7-3-13-33-15-5-11-23(28(19)33)30(25)37-31-24-12-6-16-34-14-4-8-20(29(24)34)18-26(27)31/h1-2,9-10,17-18H,3-8,11-16H2	MUSLHCJRTRQOSP-UHFFFAOYSA-N				cas	64339-18-0;	;beilstein	5680006;	;formula	C32H30N2O3
chebi:48206				fucopyranose		6-deoxygalactopyranose	fucopyranose	C6H12O5		chebi:33984		formula	C6H12O5
chebi:116772				8-(9-methyl-5H-pyrimido[5,4-b]indol-4-yl)-1,4-dioxa-8-azaspiro[4.5]decane		RUZOSZRGIFVEIM-UHFFFAOYSA-N	324.378	InChI=1S/C18H20N4O2/c1-12-3-2-4-13-14(12)15-16(21-13)17(20-11-19-15)22-7-5-18(6-8-22)23-9-10-24-18/h2-4,11,21H,5-10H2,1H3	CC1=C2C(=CC=C1)NC3=C2N=CN=C3N4CCC5(CC4)OCCO5	C18H20N4O2				lincs	LSM-28224;	;formula	C18H20N4O2
chebi:128447				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	InChI=1S/C21H34N4O6S/c1-13(2)22-21(28)23-16-7-8-18-17(9-16)20(27)25(15(4)12-26)10-14(3)19(31-18)11-24(5)32(6,29)30/h7-9,13-15,19,26H,10-12H2,1-6H3,(H2,22,23,28)/t14-,15-,19-/m1/s1	470.585	IGDQWSJWXZKUIQ-SPYBWZPUSA-N	C21H34N4O6S		chebi:35618		lincs	LSM-40002;	;formula	C21H34N4O6S
chebi:65107				N-hexadecanoylphytosphingosine		N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexadecanamide	N-(hexadecanoyl)-4S-hydroxysphinganine	InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38)/t31-,32+,34-/m0/s1	N-(hexadecanoyl)-phytoceramide	N-(palmitoyl)-phytoceramide	555.91600	IVBULNXGVIHEKN-MVIDNBQJSA-N	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	N-hexadecanoyl-4-hydroxysphinganine	Cer(t18:0/16:0)	C34H69NO4		chebi:31998		reaxys	8746856;	;formula	C34H69NO4;	;lipid_maps_instance	LMSP02030001
chebi:105738				N-(2,6-dibromo-4-methylphenyl)-3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolecarboxamide		C18H12Br2Cl2N2O2	InChI=1S/C18H12Br2Cl2N2O2/c1-8-6-10(19)16(11(20)7-8)23-18(25)14-9(2)26-24-17(14)15-12(21)4-3-5-13(15)22/h3-7H,1-2H3,(H,23,25)	CC1=CC(=C(C(=C1)Br)NC(=O)C2=C(ON=C2C3=C(C=CC=C3Cl)Cl)C)Br	519.014	UEQJYROUYRYTFG-UHFFFAOYSA-N				lincs	LSM-17100;	;formula	C18H12Br2Cl2N2O2
chebi:43279				4-(6-imidazolidin-2-yl-1H,3'H-2,5'-bibenzimidazol-2'-yl)phenol		396.44474	5-(2-IMIDAZOLINYL)-2-[2-(4-HYDROXYPHENYL)-5-BENZIMIDAZOLYL]BENZIMIDAZOLE	4-(6-imidazolidin-2-yl-1H,3'H-2,5'-bibenzimidazol-2'-yl)phenol	C23H20N6O	SOARWAXWPUGSQA-UHFFFAOYSA-N	InChI=1S/C23H20N6O/c30-16-5-1-13(2-6-16)22-26-17-8-4-15(12-20(17)28-22)23-27-18-7-3-14(11-19(18)29-23)21-24-9-10-25-21/h1-8,11-12,21,24-25,30H,9-10H2,(H,26,28)(H,27,29)	[H]Oc1c([H])c([H])c(c([H])c1[H])-c1nc2c([H])c([H])c(c([H])c2n1[H])-c1nc2c([H])c([H])c(c([H])c2n1[H])C1([H])N([H])C([H])([H])C([H])([H])N1[H]				pdbechem	IBB;	;formula	C23H20N6O
chebi:121576				4-chloro-N-[3-(3-methyl-1-piperidinyl)propyl]-2-thieno[3,2-c]quinolinecarboxamide		C21H24ClN3OS	InChI=1S/C21H24ClN3OS/c1-14-6-4-10-25(13-14)11-5-9-23-21(26)18-12-16-19(27-18)15-7-2-3-8-17(15)24-20(16)22/h2-3,7-8,12,14H,4-6,9-11,13H2,1H3,(H,23,26)	KBQSNNCVJNKFHP-UHFFFAOYSA-N	401.955	CC1CCCN(C1)CCCNC(=O)C2=CC3=C(S2)C4=CC=CC=C4N=C3Cl				lincs	LSM-33019;	;formula	C21H24ClN3OS
chebi:67378				N-trans-feruloyl-4'-O-methyldopamine		(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enamide	InChI=1S/C19H21NO5/c1-24-17-7-4-14(11-16(17)22)9-10-20-19(23)8-5-13-3-6-15(21)18(12-13)25-2/h3-8,11-12,21-22H,9-10H2,1-2H3,(H,20,23)/b8-5+	C19H21NO5	343.37370	COc1ccc(CCNC(=O)\\C=C\\c2ccc(O)c(OC)c2)cc1O	ACSWAJLDOHJFNA-VMPITWQZSA-N		chebi:25235	chebi:23247		pmid	22007946	21542597	17275293;	;formula	C19H21NO5;	;reaxys	6982431
chebi:125504				LSM-37009		GGLDQJNBYFODOM-RDCMKPLUSA-N	InChI=1S/C103H184N40O26S/c1-13-55(6)77(141-87(161)62(29-23-45-123-99(113)114)130-82(156)60(27-21-43-121-97(109)110)128-74(147)38-48-119-58(9)144)93(167)135-65(32-35-72(104)145)84(158)134-68(39-49-170-12)86(160)137-70(51-54(4)5)89(163)138-69(50-53(2)3)88(162)133-66(33-36-75(148)149)81(155)127-56(7)79(153)126-57(8)80(154)136-71(52-73(105)146)90(164)132-64(31-25-47-125-101(117)118)92(166)143-103(11)41-19-17-15-14-16-18-40-102(10,94(168)139-59(78(106)152)26-20-42-120-96(107)108)142-91(165)63(30-24-46-124-100(115)116)131-83(157)61(28-22-44-122-98(111)112)129-85(159)67(140-95(103)169)34-37-76(150)151/h14-15,53-57,59-71,77H,13,16-52H2,1-12H3,(H2,104,145)(H2,105,146)(H2,106,152)(H,119,144)(H,126,153)(H,127,155)(H,128,147)(H,129,159)(H,130,156)(H,131,157)(H,132,164)(H,133,162)(H,134,158)(H,135,167)(H,136,154)(H,137,160)(H,138,163)(H,139,168)(H,140,169)(H,141,161)(H,142,165)(H,143,166)(H,148,149)(H,150,151)(H4,107,108,120)(H4,109,110,121)(H4,111,112,122)(H4,113,114,123)(H4,115,116,124)(H4,117,118,125)/t55-,56-,57-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,77-,102+,103+/m0/s1	2430.886	C103H184N40O26S	CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(CCCC=CCCC[C@](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCC(=O)O)CCCNC(=N)N)CCCNC(=N)N)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCNC(=O)C		chebi:15841		lincs	LSM-37009;	;formula	C103H184N40O26S
chebi:69643				Lonijaposide E		[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\\C=C\\c2cc(c[n+](CC)c2)C([O-])=O)[C@H]1C=C)C(=O)OC	QGCICTMJHHIGBT-LSWTWQANSA-N	C25H31NO11	InChI=1S/C25H31NO11/c1-4-15-16(7-6-13-8-14(22(31)32)10-26(5-2)9-13)17(23(33)34-3)12-35-24(15)37-25-21(30)20(29)19(28)18(11-27)36-25/h4,6-10,12,15-16,18-21,24-25,27-30H,1,5,11H2,2-3H3/b7-6+/t15-,16+,18-,19-,20+,21-,24+,25+/m1/s1	521.51370				pmid	21942812;	;formula	C25H31NO11
chebi:80873				Nigakilactone F		OFOPXAFBCZQTFU-KOEFXMDHSA-N	InChI=1S/C22H32O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,10-11,13-14,16-17,19,24,26H,8-9H2,1-6H3/t10-,11+,13-,14-,16+,17-,19-,20+,21-,22+/m1/s1	CO[C@@H]1[C@@H](O)[C@H]2[C@@]3(C)[C@@H](C[C@H]4[C@H](C)C=C(OC)C(=O)[C@]24C)OC(=O)C[C@H]3[C@]1(C)O	C22H32O7	408.48530				cas	28387-43-1;	;kegg	C17031;	;formula	C22H32O7
chebi:126250				(6R,7R,8S)-7-[4-(1-cyclohexenyl)phenyl]-4-[cyclopropyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C23H28N2O3/c26-14-20-22(17-8-6-16(7-9-17)15-4-2-1-3-5-15)19-12-24(13-21(27)25(19)20)23(28)18-10-11-18/h4,6-9,18-20,22,26H,1-3,5,10-14H2/t19-,20+,22+/m0/s1	C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5CC5	C23H28N2O3	QEUOCIWDWFWTQF-TUNNFDKTSA-N	380.481				lincs	LSM-37816;	;formula	C23H28N2O3
chebi:109178				1-pyrrolidinyl-[5-(6-quinolinyloxymethyl)-3-isoxazolyl]methanone		C18H17N3O3	323.347	C1CCN(C1)C(=O)C2=NOC(=C2)COC3=CC4=C(C=C3)N=CC=C4	KAEPEHRFCSWKBY-UHFFFAOYSA-N	InChI=1S/C18H17N3O3/c22-18(21-8-1-2-9-21)17-11-15(24-20-17)12-23-14-5-6-16-13(10-14)4-3-7-19-16/h3-7,10-11H,1-2,8-9,12H2				lincs	LSM-20575;	;formula	C18H17N3O3
chebi:16456		chebi:11461	chebi:964	chebi:19408		2-(2-hydroxyacyl)sphingosine		a N-(2-hydroxyacyl)sphing-4-enine	2-N-(2-hydroxyacyl)sphingosines	2-(2-hydroxyacyl)sphingosines	2-N-(2-hydroxyacyl)sphingosine	C20H38NO4R	356.52000	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)C(O)[*]		chebi:52639		kegg	C03823;	;metacyc	2-2-HYDROXYACYLSPHINGOSINE;	;formula	C20H38NO4R
chebi:111680				N-[(2S,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		InChI=1S/C28H40N4O6S/c1-20-17-32(21(2)19-33)28(35)24-16-22(29-27(34)12-9-15-30(3)4)13-14-25(24)38-26(20)18-31(5)39(36,37)23-10-7-6-8-11-23/h6-8,10-11,13-14,16,20-21,26,33H,9,12,15,17-19H2,1-5H3,(H,29,34)/t20-,21-,26-/m1/s1	C28H40N4O6S	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO	RYGUZWJSQXSRBK-IPVFLDMMSA-N	560.708		chebi:35358		lincs	LSM-23094;	;formula	C28H40N4O6S
chebi:130249				2-(dimethylamino)-1-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-1-yl]ethanone		UKUPLVQGLJTKLT-DOTOQJQBSA-N	385.425	InChI=1S/C19H26F3N3O2/c1-23(2)10-16(27)25-15(11-26)17(14-6-4-3-5-7-14)18(25)12-24(13-18)9-8-19(20,21)22/h3-7,15,17,26H,8-13H2,1-2H3/t15-,17+/m0/s1	C19H26F3N3O2	CN(C)CC(=O)N1[C@H]([C@H](C12CN(C2)CCC(F)(F)F)C3=CC=CC=C3)CO				lincs	LSM-41798;	;formula	C19H26F3N3O2
chebi:10112				zileuton		zileutonum	1-[1-(1-benzothien-2-yl)ethyl]-1-hydroxyurea	Zyflo	InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)	236.29126	C11H12N2O2S	CC(N(O)C(N)=O)c1cc2ccccc2s1	MWLSOWXNZPKENC-UHFFFAOYSA-N	N-[1-(benzo[b]thiophen-2-yl)ethyl]-N-hydroxyurea	N-(1-Benzo(b)thien-2-ylethyl)-N-hydroxyurea	zileuton	Leutrol	(+-)-1-(1-Benzo[b]thien-2-ylethyl)-1-hydroxyurea	Zileuton				wikipedia	Zileuton;	;lincs	LSM-5084;	;kegg	D00414;	;formula	C11H12N2O2S;	;cas	111406-87-2;	;drugbank	DB00744;	;pmid	19645854	20436887	19309543	20204486;	;reaxys	4869674
chebi:8275				Plumieride		470.425	C21H26O12	Plumieride	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21OC(=O)C(=C1)[C@H](C)O	AOPMSFXOYJXDNJ-IRFSQMTFSA-N	InChI=1S/C21H26O12/c1-8(23)10-5-21(33-18(10)28)4-3-9-11(17(27)29-2)7-30-19(13(9)21)32-20-16(26)15(25)14(24)12(6-22)31-20/h3-5,7-9,12-16,19-20,22-26H,6H2,1-2H3/t8-,9+,12+,13+,14+,15-,16+,19-,20-,21+/m0/s1				cas	511-89-7;	;kegg	C09797;	;knapsack	C00003096;	;formula	C21H26O12
chebi:106235				N-[[(2R,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide		InChI=1S/C22H25BrFN3O4/c1-13-10-27(14(2)12-28)22(30)18-8-16(23)9-25-20(18)31-19(13)11-26(3)21(29)15-4-6-17(24)7-5-15/h4-9,13-14,19,28H,10-12H2,1-3H3/t13-,14+,19+/m1/s1	494.354	WRXISDPBFZAALF-TYILLQQXSA-N	C22H25BrFN3O4	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@@H](C)CO				lincs	LSM-17596;	;formula	C22H25BrFN3O4
chebi:23466				cyclohexadienecarboxylate		cyclohexadienecarboxylates		chebi:35757		
chebi:130208				N-[[(4R,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		498.636	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4)[C@H](C)CO	InChI=1S/C27H34N2O5S/c1-19-16-29(20(2)18-30)35(32,33)26-14-13-23(21-9-7-8-10-21)15-24(26)34-25(19)17-28(3)27(31)22-11-5-4-6-12-22/h4-6,9,11-15,19-20,25,30H,7-8,10,16-18H2,1-3H3/t19-,20-,25-/m1/s1	C27H34N2O5S	UFCPYRWCPDLGEX-UMEGOILYSA-N		chebi:22702		lincs	LSM-41757;	;formula	C27H34N2O5S
chebi:119132				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3-oxanyl]benzamide		C27H28N2O4	C1C[C@@H]([C@@H](O[C@H]1CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3)CO)NC(=O)C4=CC=CC=C4	444.523	InChI=1S/C27H28N2O4/c30-18-25-24(29-27(32)21-9-5-2-6-10-21)16-15-23(33-25)17-26(31)28-22-13-11-20(12-14-22)19-7-3-1-4-8-19/h1-14,23-25,30H,15-18H2,(H,28,31)(H,29,32)/t23-,24+,25+/m1/s1	HQJSXCNUPDQHFZ-DSITVLBTSA-N				lincs	LSM-30581;	;formula	C27H28N2O4
chebi:46748				rutile		rutile	titanium dioxide (rutile type)	rutile titanium dioxide	O2Ti	sagenite		chebi:32234		cas	1317-80-2;	;gmelin	19206;	;formula	O2Ti
chebi:98266				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1,3-thiazol-2-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide		C27H38N4O5S	530.682	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4	FGARXSMYVPQAMN-XLNZFTOWSA-N	InChI=1S/C27H38N4O5S/c1-18-14-31(16-25-28-9-12-37-25)19(2)17-36-23-13-21(29-26(32)20-7-10-35-11-8-20)5-6-22(23)27(33)30(3)15-24(18)34-4/h5-6,9,12-13,18-20,24H,7-8,10-11,14-17H2,1-4H3,(H,29,32)/t18-,19+,24+/m0/s1		chebi:24995		lincs	LSM-9645;	;formula	C27H38N4O5S
chebi:2803				Arborine		InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3	C16H14N2O	Arborine	250.296	Cn1c(Cc2ccccc2)nc(=O)c2ccccc12	XVPZRKIQCKKYNE-UHFFFAOYSA-N	Glycosine				cas	6873-15-0;	;kegg	C10642;	;knapsack	C00002136;	;formula	C16H14N2O
chebi:16483		chebi:24904	chebi:14470	chebi:6033		isonocardicin A		Isonocardicin A	C23H24N4O9	500.45810	CTNZOGJNVIFEBA-SWEPBHGFSA-N	InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18-/t16-,17+,19?/m1/s1	N[C@H](CCOc1ccc(cc1)C(=N\\O)\\C(=O)N[C@H]1CN(C(C(O)=O)c2ccc(O)cc2)C1=O)C(O)=O	1-Azetidineacetic acid	O-{4-[(1Z)-2-({(3S)-1-[carboxy(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl}amino)-N-hydroxy-2-oxoethanimidoyl]phenyl}-D-homoserine		chebi:35692	chebi:16733	chebi:25572		kegg	C00927;	;formula	C23H24N4O9
chebi:110652				N-[(4S,7S,8S)-5-[(4-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		471.565	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)F	LJEPJNUBINCHMU-DPOKWSEZSA-N	InChI=1S/C26H34FN3O4/c1-17-13-30(14-20-6-8-21(27)9-7-20)18(2)16-34-24-11-10-22(28-19(3)31)12-23(24)26(32)29(4)15-25(17)33-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)/t17-,18-,25+/m0/s1	C26H34FN3O4		chebi:24995		lincs	LSM-22097;	;formula	C26H34FN3O4
chebi:115205				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		468.546	C25H32N4O5	InChI=1S/C25H32N4O5/c1-16-13-29(24(31)19-8-10-26-11-9-19)17(2)15-34-22-7-6-20(27-18(3)30)12-21(22)25(32)28(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17-,23+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=NC=C3	WMTZQZROEPTADL-QZMQVMSPSA-N		chebi:24995		lincs	LSM-26664;	;formula	C25H32N4O5
chebi:107363				1-[4-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]propoxy]phenyl]-1-propanone		RZBKZNYVDFDGCS-UHFFFAOYSA-N	C23H27F3N2O3	CCC(=O)C1=CC=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F)O	InChI=1S/C23H27F3N2O3/c1-2-22(30)17-6-8-21(9-7-17)31-16-20(29)15-27-10-12-28(13-11-27)19-5-3-4-18(14-19)23(24,25)26/h3-9,14,20,29H,2,10-13,15-16H2,1H3	436.468		chebi:76224		lincs	LSM-18717;	;formula	C23H27F3N2O3
chebi:124405				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		RQWZPZKMXFSKNS-UZEJHQAJSA-N	C30H36F3N5O5	603.634	InChI=1S/C30H36F3N5O5/c1-17-13-38(18(2)16-39)28(40)23-7-6-8-24(34-29(41)35-26-19(3)36-43-20(26)4)27(23)42-25(17)15-37(5)14-21-9-11-22(12-10-21)30(31,32)33/h6-12,17-18,25,39H,13-16H2,1-5H3,(H2,34,35,41)/t17-,18+,25+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-35847;	;formula	C30H36F3N5O5
chebi:107004				1-cyclohexyl-3-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C35H53N5O5	623.827	InChI=1S/C35H53N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,41H,5-12,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26-,27+,33+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	NGSMHOKAGHIENU-SQQWPVGBSA-N		chebi:24995		lincs	LSM-18358;	;formula	C35H53N5O5
chebi:117424				2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)OC	C19H26N2O6	InChI=1S/C19H26N2O6/c1-21(2)9-17(23)20-11-4-5-15-13(6-11)14-7-12(8-18(24)25-3)26-16(10-22)19(14)27-15/h4-6,12,14,16,19,22H,7-10H2,1-3H3,(H,20,23)/t12-,14-,16-,19+/m1/s1	378.420	IMIOHDVFACJXOK-QNDNMDDASA-N		chebi:22475		lincs	LSM-28873;	;formula	C19H26N2O6
chebi:78280				alpha-L-Fucp-(1->2)-[beta-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-D-Galp		alpha-L-Fuc-(1->2)-[beta-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-D-Gal	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-D-galactopyranose	N-acetyl-beta-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-D-galactose	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)C(O)O[C@H](CO)[C@@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-D-galactopyranose	InChI=1S/C34H58N2O25/c1-8-17(43)23(49)24(50)33(53-8)61-29-28(60-31-15(35-9(2)41)22(48)18(44)11(4-37)55-31)21(47)14(7-40)57-34(29)58-26-16(36-10(3)42)32(56-13(6-39)19(26)45)59-27-20(46)12(5-38)54-30(52)25(27)51/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-,28-,29+,30?,31-,32-,33-,34-/m0/s1	C34H58N2O25	beta-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-D-Gal	blood group A antigen pentasaccharide type 1	HBKSMVTUOLTAQD-LAEYLROGSA-N	blood group A antigen pentaose type 1	894.82270				pmid	394439;	;formula	C34H58N2O25
chebi:5969				Iridotrial glucoside		C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C=O	MRIFZKMKTDPBHR-MDHPXLNESA-N	Iridotrial glucoside	C16H24O8	InChI=1S/C16H24O8/c1-7-2-3-9-8(4-17)6-22-15(11(7)9)24-16-14(21)13(20)12(19)10(5-18)23-16/h4,6-7,9-16,18-21H,2-3,5H2,1H3/t7-,9+,10+,11+,12+,13-,14+,15-,16-/m0/s1	344.358				kegg	C11653;	;formula	C16H24O8
chebi:37423				galacturonolactone		galacturonolactones		chebi:37431		formula	
chebi:92244				N-benzyl-N-[(2-indol-2-ylidene-3H-1,3,4-thiadiazol-5-yl)methyl]-1-phenylmethanamine		MEJGPXIKYSELSY-UHFFFAOYSA-N	C25H22N4S	C1=CC=C(C=C1)CN(CC2=CC=CC=C2)CC3=NNC(=C4C=C5C=CC=CC5=N4)S3	InChI=1S/C25H22N4S/c1-3-9-19(10-4-1)16-29(17-20-11-5-2-6-12-20)18-24-27-28-25(30-24)23-15-21-13-7-8-14-22(21)26-23/h1-15,28H,16-18H2	410.536				lincs	LSM-2296;	;formula	C25H22N4S
chebi:130917				LSM-42465		440.495	C26H24N4O3	InChI=1S/C26H24N4O3/c31-17-23-25(20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18)22-15-29(16-24(32)30(22)23)26(33)21-14-27-12-13-28-21/h1-14,22-23,25,31H,15-17H2/t22-,23+,25+/m1/s1	GBNDAOCBOQNOMP-CUYJMHBOSA-N	C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)C3=NC=CN=C3)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5				lincs	LSM-42465;	;formula	C26H24N4O3
chebi:84418				1-palmitoleoyl-2-stearoyl-sn-glycerol		InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16,35,38H,3-13,15,17-34H2,1-2H3/b16-14-/t35-/m0/s1	SPBROLJVHYTNGF-BSNNDZOISA-N	DAG(16:1n7/18:0)	(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl octadecanoate	Diacylglycerol(16:1w7/18:0)	DG(16:1/18:0)	CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\\C=C/CCCCCC	DG(16:1/18:0/0:0)	Diacylglycerol(16:1/18:0)	DAG(16:1/18:0)	DAG(16:1w7/18:0)	C37H70O5	1-(9Z-hexadecenoyl)-2-octadecanoyl-sn-glycerol	Diacylglycerol(16:1n7/18:0)	DG(16:1(9Z)/18:0/0:0)[iso2]	594.94870	DAG(34:1)		chebi:17815		hmdb	HMDB07129;	;formula	C37H70O5;	;lipid_maps_instance	LMGL02010023
chebi:120836				1-[(3,4-dimethoxyphenyl)methyl]-4-(4-hydroxyphenyl)-4H-pyridine-3,5-dicarboxylic acid dimethyl ester		COC1=C(C=C(C=C1)CN2C=C(C(C(=C2)C(=O)OC)C3=CC=C(C=C3)O)C(=O)OC)OC	439.459	C24H25NO7	ACGZYGOJROGDBQ-UHFFFAOYSA-N	InChI=1S/C24H25NO7/c1-29-20-10-5-15(11-21(20)30-2)12-25-13-18(23(27)31-3)22(19(14-25)24(28)32-4)16-6-8-17(26)9-7-16/h5-11,13-14,22,26H,12H2,1-4H3		chebi:51681		lincs	LSM-32279;	;formula	C24H25NO7
chebi:28122		chebi:10621	chebi:23411		p-cumic acid		4-(propan-2-yl)benzoic acid	4-Isopropylbenzoic acid	p-Isopropylbenzoic acid	CC(C)c1ccc(cc1)C(O)=O	InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)	4-(1-Methylethyl)benzoic acid	C10H12O2	Cumic acid	Cuminic acid	CKMXAIVXVKGGFM-UHFFFAOYSA-N	164.20108		chebi:23412		beilstein	1907514;	;kegg	C06578;	;hmdb	HMDB35268;	;formula	C10H12O2;	;cas	536-66-3;	;patent	CN101843243;	;pmid	845117	7385912	25042713	12560039;	;knapsack	C00036581;	;reaxys	1907514
chebi:36305				bilane		304.38906	tetrapyrrolotrismethane	bilinogen	InChI=1S/C19H20N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-10,20-23H,11-13H2	bilane	AXMKEYXDFDKKIO-UHFFFAOYSA-N	C19H20N4	5,10,15,22,23,24-hexahydro-21H-biline	C(c1ccc[nH]1)c1ccc(Cc2ccc(Cc3ccc[nH]3)[nH]2)[nH]1				beilstein	8008279;	;reaxys	8008279;	;formula	C19H20N4
chebi:8247				pirenzepine		351.40230	InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)	11-((4-Methyl-1-piperazinyl)acetyl)-5,11-dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one	pirenzepinum	11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one	C19H21N5O2	CN1CCN(CC1)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12	RMHMFHUVIITRHF-UHFFFAOYSA-N	pirenzepina	pirenzepine				cas	28797-61-7;	;lincs	LSM-4001;	;kegg	C07508	D08389;	;formula	C19H21N5O2;	;drugbank	DB00670;	;beilstein	628987;	;patent	FR1505795
chebi:77347				1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate		1-octadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate	Phosphatidylinositol Phosphate(18:0/18:1n9)	C45H86O16P2	InChI=1S/C45H86O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h18,20,37,40-45,48-51H,3-17,19,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b20-18-/t37-,40-,41-,42-,43-,44+,45-/m1/s1	945.10230	PIP(18:0/18:1n9)	PIP(18:0/18:1omega9)	Phosphatidylinositol Phosphate(18:0/18:1omega9)	PIP(18:0/18:1)	1-stearoyl-2-oleoyl-phosphatidylinositol 5-phosphate	PIP(18:0/18:1(9Z))	Phosphatidylinositol Phosphate(36:1)	PIP[3'](18:0/18:1(9Z))	FPKZCWDLBBWPJN-SFKOHRRUSA-N	Phosphatidylinositol Phosphate(18:0/18:1)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	(2R)-1-[(hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(stearoyloxy)propan-2-yl (9Z)-octadec-9-enoate	PIP(36:1)		chebi:16500		hmdb	HMDB09950;	;formula	C45H86O16P2
chebi:85670				N-oleoyl-sn-glycero-3-phosphoethanolamine		CCCCCCCC\\C=C/CCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)CO	InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h9-10,22,25-26H,2-8,11-21H2,1H3,(H,24,27)(H,28,29)/b10-9-/t22-/m1/s1	N-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine	479.58760	VBNXVCGZJCGEKO-MZMPXXGTSA-N	(2R)-2,3-dihydroxypropyl 2-{[(9Z)-octadec-9-enoyl]amino}ethyl hydrogen phosphate	C23H46NO7P		chebi:85658		formula	C23H46NO7P
chebi:2307				8-Allyl-2-phenyl-8H-1,3a,8-triaza-cyclopenta[a]indene		8-Allyl-2-phenyl-8H-1,3a,8-triaza-cyclopenta[a]indene	C=CCn1c2ccccc2n2cc(nc12)-c1ccccc1	273.332	C18H15N3	InChI=1S/C18H15N3/c1-2-12-20-16-10-6-7-11-17(16)21-13-15(19-18(20)21)14-8-4-3-5-9-14/h2-11,13H,1,12H2	SSXFTSIOKPEQLA-UHFFFAOYSA-N				kegg	C11565;	;formula	C18H15N3
chebi:86870				lignin cw compound-3059		COC=1C=C(C=CC1O)C2C(C=O)C=3C=C(\\C=C\\C=O)C=C(C3O2)OC	354.110338296	PTJROOQGBFJBNR-ONEGZZNKSA-N	C20H18O6	InChI=1S/C20H18O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-11,15,19,23H,1-2H3/b4-3+				formula	C20H18O6
chebi:66984				N-(docosanoyl)eicosasphinganine		DHC-A 20:0/22:0	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC	N-docosanoyleicosasphinganine	KYCUWZIFZWDQFK-WVILEFPPSA-N	652.12920	N-[(2S,3R)-1,3-dihydroxyicosan-2-yl]docosanamide	InChI=1S/C42H85NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h40-41,44-45H,3-39H2,1-2H3,(H,43,46)/t40-,41+/m0/s1	C42H85NO3	N-docosanoylicosasphinganine	Cer(d20:0/22:0)	N-(docosanoyl)icosasphinganine	N-docosanoyl-C20-sphinganine		chebi:71984		formula	C42H85NO3;	;lipid_maps_instance	LMSP02020026
chebi:115114				4-(1-benzotriazolyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine		MHKFSUVKILPXAD-UHFFFAOYSA-N	InChI=1S/C16H13N5S/c1-4-8-13-10(5-1)14-15(17-9-18-16(14)22-13)21-12-7-3-2-6-11(12)19-20-21/h2-3,6-7,9H,1,4-5,8H2	307.375	C16H13N5S	C1CCC2=C(C1)C3=C(N=CN=C3S2)N4C5=CC=CC=C5N=N4				lincs	LSM-26575;	;formula	C16H13N5S
chebi:59309				E. coli strain F576 LPS core oligosaccharide		2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)]-alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->6)]-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose	alpha-D-GlcNAc-(1->2)-[beta-D-Gal-(1->4)]-alpha-D-Glc-(->2)-alpha-D-Glc-(1->3)-[alpha-D-Gal-(1->6)]-alpha-D-Glc-(1->3)-[L-alpha-D-Hep-(1->7)]-L-alpha-D-Hep4P-(1->3)-L-alpha-D-Hepp4P-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-GlcN1P	C87H151N3O83P4	InChI=1S/C87H151N3O83P4/c1-17(100)90-35-45(116)37(108)25(8-95)149-75(35)165-70-54(125)63(160-78-53(124)47(118)39(110)27(10-97)151-78)29(12-99)153-83(70)166-69-49(120)40(111)28(11-98)152-82(69)162-66-42(113)31(15-147-76-51(122)46(117)38(109)26(9-96)150-76)155-79(55(66)126)163-68-57(128)81(159-61(72(68)172-176(139,140)141)23(106)13-145-77-52(123)48(119)50(121)58(157-77)19(102)4-91)164-67-56(127)80(158-60(21(104)6-93)71(67)171-175(136,137)138)161-65-24(167-87(85(131)132)2-18(101)36(107)59(168-87)20(103)5-92)3-86(84(129)130,169-62(65)22(105)7-94)148-16-32-64(170-174(133,134)135)44(115)34(89)73(156-32)146-14-30-41(112)43(114)33(88)74(154-30)173-177(142,143)144/h18-83,91-99,101-128H,2-16,88-89H2,1H3,(H,90,100)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)(H2,139,140,141)(H2,142,143,144)/t18-,19+,20-,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40-,41-,42-,43-,44-,45-,46+,47+,48+,49+,50+,51-,52+,53-,54+,55-,56+,57+,58-,59-,60-,61-,62-,63-,64-,65-,66+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79-,80-,81-,82-,83-,86-,87-/m1/s1	[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	PTAHWKCXLUVZPO-QFNIELJZSA-N	E. coli R2 core	N-acetyl-alpha-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)]-alpha-D-glucosyl-(1->2)-alpha-D-glucosyl-(1->3)-[alpha-D-galactosyl-(1->6)]-alpha-D-glucosyl-(1->3)-[L-glycero-alpha-D-manno-heptosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->6)-4-O-phosphono-beta-D-glucosaminyl-(1->6)-1-O-phosphono-alpha-D-glucosamine	alpha-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->4)]-alpha-D-Glcp-(->2)-alpha-D-Glcp-(1->3)-[alpha-D-Galp-(1->6)]-alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)-[alpha-Kdop-(2->4)]-alpha-Kdop-(2->6)-beta-D-GlcpN4P-(1->6)-alpha-D-GlcpN1P	2690.99520				pmid	12716894;	;formula	C87H151N3O83P4
chebi:102455				N-[(2R,4aS,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-methoxybenzamide		C28H33N3O6	IGRBOWQNYYEHHT-NMVJMZGASA-N	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)OC)CC(=O)NCC5CC5	InChI=1S/C28H33N3O6/c1-31-23-11-10-21(14-26(32)29-15-17-3-4-17)37-25(23)16-36-24-12-7-19(13-22(24)28(31)34)30-27(33)18-5-8-20(35-2)9-6-18/h5-9,12-13,17,21,23,25H,3-4,10-11,14-16H2,1-2H3,(H,29,32)(H,30,33)/t21-,23+,25-/m1/s1	507.579		chebi:22702		lincs	LSM-13806;	;formula	C28H33N3O6
chebi:53481				beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp		707.62960	InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23-,24+,25+,26+/m1/s1	Galb1-3GlcNAcb1-3Galb1-4Glcb	C26H45NO21	beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose	beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc	Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta	AXQLFFDZXPOFPO-UNTPKZLMSA-N	CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O		chebi:30248		pmid	1398682	19443021	25568069;	;formula	C26H45NO21
chebi:125757				[(1R)-1'-ethylsulfonyl-7-methoxy-9-methyl-2-(4-oxanylmethyl)-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		InChI=1S/C24H35N3O5S/c1-4-33(29,30)27-15-24(16-27)14-26(12-17-7-9-32-10-8-17)21(13-28)23-22(24)19-6-5-18(31-3)11-20(19)25(23)2/h5-6,11,17,21,28H,4,7-10,12-16H2,1-3H3/t21-/m0/s1	CCS(=O)(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5CCOCC5	C24H35N3O5S	477.619	OFAKGSYCSOXBPH-NRFANRHFSA-N				lincs	LSM-37326;	;formula	C24H35N3O5S
chebi:53778				almitrine		InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)	almitrinum	2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-s-triazine	almitrine	N,N'-diallyl-6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-1,3,5-triazine-2,4-diamine	Fc1ccc(cc1)C(N1CCN(CC1)c1nc(NCC=C)nc(NCC=C)n1)c1ccc(F)cc1	477.55220	OBDOVFRMEYHSQB-UHFFFAOYSA-N	almitrina	C26H29F2N7				beilstein	595996;	;kegg	D07126;	;formula	C26H29F2N7;	;drugbank	DB01430;	;cas	27469-53-0;	;patent	US3647794	DE1947332
chebi:32186				technetium-99 medronate		Technetium methylene diphosphonate	AN-MDP (TN)	Technetium Tc 99m medronate	Tc-99m Mdp	CH6O6P2.(Tc)n				cas	63347-66-0;	;kegg	D02029;	;formula	CH6O6P2.(Tc)n
chebi:92519				1-[2-(3,4-dichlorophenyl)ethyl]-4-methylpiperazine		C13H18Cl2N2	273.202	CN1CCN(CC1)CCC2=CC(=C(C=C2)Cl)Cl	SUIZRDJCBVPASY-UHFFFAOYSA-N	InChI=1S/C13H18Cl2N2/c1-16-6-8-17(9-7-16)5-4-11-2-3-12(14)13(15)10-11/h2-3,10H,4-9H2,1H3		chebi:32877		lincs	LSM-2649;	;formula	C13H18Cl2N2
chebi:123048				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		C30H33N3O6	HXJPIEDLBOYUCY-YFMXTKGLSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)OC	531.601	InChI=1S/C30H33N3O6/c1-18(19-6-4-3-5-7-19)31-28(35)16-23-15-25-24-14-21(10-13-26(24)39-29(25)27(17-34)38-23)33-30(36)32-20-8-11-22(37-2)12-9-20/h3-14,18,23,25,27,29,34H,15-17H2,1-2H3,(H,31,35)(H2,32,33,36)/t18-,23-,25-,27+,29+/m0/s1				lincs	LSM-34491;	;formula	C30H33N3O6
chebi:121482				N-[(3-methoxyphenyl)methyl]-4H-3,1-benzothiazin-2-amine		COC1=CC=CC(=C1)CNC2=NC3=CC=CC=C3CS2	InChI=1S/C16H16N2OS/c1-19-14-7-4-5-12(9-14)10-17-16-18-15-8-3-2-6-13(15)11-20-16/h2-9H,10-11H2,1H3,(H,17,18)	C16H16N2OS	OAXYBUOUIBRUFV-UHFFFAOYSA-N	284.378				lincs	LSM-32925;	;formula	C16H16N2OS
chebi:47996				dihydroxy-L-tryptophan		C11H12N2O4				formula	C11H12N2O4
chebi:77502				(S)-methocarbamol		(S)-(-)-methocarbamol	(2S)-2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate	C11H15NO5	241.24050	COc1ccccc1OC[C@H](O)COC(N)=O	InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)/t8-/m0/s1	(-)-methocarbamol	(S)-1-carbamoyloxy-2-hydroxy-3-(2-methoxyphenoxy)propane	GNXFOGHNGIVQEH-QMMMGPOBSA-N		chebi:77498		pmid	10467962	1491037;	;formula	C11H15NO5;	;reaxys	8321991
chebi:31302				Bromazepam		Lectopam (TN)	Bromazepam	C14H10BrN3O				cas	1812-30-2;	;kegg	D01245;	;formula	C14H10BrN3O
chebi:59182				(R)-bambuterol hydrochloride		(R)-bambuterol HCl	403.90100	Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@@H](O)CNC(C)(C)C	5-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate) hydrochloride	(R)-terbutaline bis(dimethylcarbamate) hydrochloride	LBARATORRVNNQM-RSAXXLAASA-N	(R)-terbutaline bisdimethylcarbamate hydrochloride	InChI=1S/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H/t15-;/m0./s1	C18H30ClN3O5		chebi:59167		formula	C18H30ClN3O5
chebi:33524				hydroxidodioxidoperoxidosulfate(1-)		InChI=1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-1	113.07094	FHHJDRFHHWUPDG-UHFFFAOYSA-M	[SO2(OH)(OO)](-)	[H]OS(=O)(=O)O[O-]	hydroxidodioxidoperoxidosulfate(1-)	sulfodioxidanide	HO5S		chebi:33523		gmelin	49627;	;formula	HO5S
chebi:104229				N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]thio]acetamide		481.640	C23H27N7OS2	DCGPPJLNPOAXJR-UHFFFAOYSA-N	InChI=1S/C23H27N7OS2/c1-29(2)12-5-13-30-21(16-8-10-25-11-9-16)27-28-23(30)32-15-20(31)26-22-18(14-24)17-6-3-4-7-19(17)33-22/h8-11H,3-7,12-13,15H2,1-2H3,(H,26,31)	CN(C)CCCN1C(=NN=C1SCC(=O)NC2=C(C3=C(S2)CCCC3)C#N)C4=CC=NC=C4				lincs	LSM-15593;	;formula	C23H27N7OS2
chebi:79148				oscr#26		InChI=1S/C21H40O6/c1-17-18(22)16-19(23)21(27-17)26-15-13-11-9-7-5-3-2-4-6-8-10-12-14-20(24)25/h17-19,21-23H,2-16H2,1H3,(H,24,25)/t17-,18+,19+,21+/m0/s1	C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O	15-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]pentadecanoic acid	388.53870	PWLVZSHZFIGCNL-QEUVDIPISA-N	15-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-pentadecanoic acid	C21H40O6		chebi:25384		smid	oscr%2326;	;cas	1355682-25-5;	;pmid	22239548;	;formula	C21H40O6;	;reaxys	22233449
chebi:39621				2,6-dimethylphenyl 2-\{3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenylamino\}pyrimidin-4-yl-(2,4-dimethoxyphenyl)carbamate		686.79738	2,6-DIMETHYLPHENYL 2-(3,5-DIMETHOXY-4-(3-(4-METHYLPIPERAZIN-1-YL)PROPOXY)PHENYLAMINO)PYRIMIDIN- 4-YL(2,4-DIMETHOXYPHENYL)CARBAMATE	C37H46N6O7	2,6-dimethylphenyl [2-({3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}amino)pyrimidin-4-yl](2,4-dimethoxyphenyl)carbamate		chebi:23003		pdbechem	1N9;	;formula	C37H46N6O7
chebi:5611				Haloaromatic compound		*c1ccccc1	C6H5X	Haloaromatic compound				kegg	C03122;	;formula	C6H5X
chebi:91526				LSM-1313		C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C9C%10%11CCN(C(C%10(C8)O)CC%12=C%11C(=C(C=C%12)O)O9)CC%13CC%13	661.787	InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2	C40H43N3O6	APSUXPSYBJVPPS-UHFFFAOYSA-N				lincs	LSM-1313;	;formula	C40H43N3O6
chebi:83215				albomycin delta2		1045.82800	[N(5)-acetyl-N(5)-(hydroxy-kappaO)-L-ornithyl-N(5)-acetyl-N(5)-(hydroxy-kappaO)-L-ornithyl-N(5)-acetyl-N(5)-(hydroxy-kappaO)-L-ornithyl-L-seryl-(3S)-3-{(2R,3R,4R,5R)-5-[4-(carbamoylimino)-3-methyl-2-oxo-3,4-dihydropyrimidin-1(2H)-yl]-3,4-dihydroxytetrahydrothiophen-2-yl}-D-serinato(3-)]iron	RQZRKFJHRUDTLB-IDJYBIRTSA-N	CC(=O)N1CCC[C@H](N)C(=O)N[C@H]2CCCN(O[Fe](O1)ON(CCC[C@H](NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)[C@H]1S[C@H]([C@H](O)[C@H]1O)n1cc\\c(=N/C(N)=O)n(C)c1=O)C(O)=O)C(C)=O)C(C)=O	albomycin delta(2)	iron(3+) N(5)-acetyl-N(5)-oxido-L-ornithyl-N(5)-acetyl-N(5)-oxido-L-ornithyl-N(5)-acetyl-N(5)-oxido-L-ornithyl-L-seryl-(3S)-3-{(2R,3R,4R,5R)-5-[4-(carbamoylimino)-3-methyl-2-oxo-3,4-dihydropyrimidin-1(2H)-yl]-3,4-dihydroxytetrahydrothiophen-2-yl}-D-serine	InChI=1S/C37H57N12O18S.Fe/c1-17(51)47(65)12-5-8-20(38)30(57)40-21(9-6-13-48(66)18(2)52)31(58)41-22(10-7-14-49(67)19(3)53)32(59)42-23(16-50)33(60)44-25(35(61)62)26(54)29-27(55)28(56)34(68-29)46-15-11-24(43-36(39)63)45(4)37(46)64;/h11,15,20-23,25-29,34,50,54-56H,5-10,12-14,16,38H2,1-4H3,(H2,39,63)(H,40,57)(H,41,58)(H,42,59)(H,44,60)(H,61,62);/q-3;+3/b43-24+;/t20-,21-,22-,23-,25+,26-,27+,28+,29+,34+;/m0./s1	C37H57FeN12O18S		chebi:28163		pmid	11217799	22704654;	;formula	C37H57FeN12O18S
chebi:108907				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C31H38F3N5O5	InChI=1S/C31H38F3N5O5/c1-18-14-39(19(2)17-40)28(41)13-23-12-25(35-30(42)36-29-20(3)37-44-21(29)4)10-11-26(23)43-27(18)16-38(5)15-22-6-8-24(9-7-22)31(32,33)34/h6-12,18-19,27,40H,13-17H2,1-5H3,(H2,35,36,42)/t18-,19-,27-/m1/s1	XNWPWURMKBHVTJ-DRGJWEBESA-N	617.660	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO				lincs	LSM-20306;	;formula	C31H38F3N5O5
chebi:113762				N-[(2R,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		533.614	AVAQDGZIUQEYTO-UAVUOLJFSA-N	C26H32FN3O6S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	InChI=1S/C26H32FN3O6S/c1-16-13-30(17(2)15-31)26(33)22-12-20(28-25(32)18-4-5-18)8-11-23(22)36-24(16)14-29(3)37(34,35)21-9-6-19(27)7-10-21/h6-12,16-18,24,31H,4-5,13-15H2,1-3H3,(H,28,32)/t16-,17-,24-/m0/s1		chebi:35358		lincs	LSM-25194;	;formula	C26H32FN3O6S
chebi:70303				Camphoratin D		FPSUTNLGRMMQOR-HZDNNQLKSA-N	7beta,14alpha-dihydroxy-3,11-dioxo-4alpha-methylergosta-8,24(28)-dien-26-oic acid	C29H42O6	486.64020	[H][C@@]1(CC[C@@]2(O)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(=C)C(C)C(O)=O	InChI=1S/C29H42O6/c1-15(17(3)26(33)34)7-8-16(2)19-9-12-29(35)25-22(31)13-20-18(4)21(30)10-11-27(20,5)24(25)23(32)14-28(19,29)6/h16-20,22,31,35H,1,7-14H2,2-6H3,(H,33,34)/t16-,17?,18+,19-,20+,22+,27+,28-,29-/m1/s1				pmid	21028898;	;formula	C29H42O6
chebi:115030				1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-phenylmethoxyphenyl)methylideneamino]-5-propan-2-yl-4-triazolecarboxamide		C22H22N8O3	CC(C)C1=C(N=NN1C2=NON=C2N)C(=O)NN=CC3=CC(=CC=C3)OCC4=CC=CC=C4	InChI=1S/C22H22N8O3/c1-14(2)19-18(25-29-30(19)21-20(23)27-33-28-21)22(31)26-24-12-16-9-6-10-17(11-16)32-13-15-7-4-3-5-8-15/h3-12,14H,13H2,1-2H3,(H2,23,27)(H,26,31)	GLZVHQXXRHVQQB-UHFFFAOYSA-N	446.463		chebi:35618		lincs	LSM-26492;	;formula	C22H22N8O3
chebi:119802				2-ethyl-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]butanamide		InChI=1S/C18H24N2O3/c1-4-12(5-2)17(21)19-9-8-14-10-13-6-7-15(23-3)11-16(13)20-18(14)22/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,19,21)(H,20,22)	C18H24N2O3	316.395	CCC(CC)C(=O)NCCC1=CC2=C(C=C(C=C2)OC)NC1=O	REMNSMNPGOVCLT-UHFFFAOYSA-N				lincs	LSM-31246;	;formula	C18H24N2O3
chebi:61944				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-)		D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol	C78H132N2O52P2(C5H8)n		chebi:57570		pmid	15987956	19929855	15044395;	;formula	C78H132N2O52P2(C5H8)n
chebi:110899				N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		InChI=1S/C30H45N3O6S/c1-21-10-13-26(14-11-21)40(36,37)31-25-12-15-28-27(17-25)30(35)33(23(3)20-34)18-22(2)29(19-32(5)6)38-16-8-7-9-24(4)39-28/h10-15,17,22-24,29,31,34H,7-9,16,18-20H2,1-6H3/t22-,23+,24+,29-/m0/s1	C30H45N3O6S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)C	575.762	PRCUBQSECBZBSK-SEAFADMZSA-N		chebi:24995		lincs	LSM-22343;	;formula	C30H45N3O6S
chebi:94693				LSM-5734		UNBMQQNYLCPCHS-XYDRKRLPSA-N	C21H36O4	352.509	InChI=1S/C21H36O4/c1-8-13(4)18(22)16(7)19(23)14(5)10-12(3)11-15(6)20-17(9-2)21(24)25-20/h10,13-18,20,22H,8-9,11H2,1-7H3/t13-,14-,15+,16+,17+,18-,20-/m1/s1	CC[C@H]1[C@H](OC1=O)[C@@H](C)CC(=C[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@H](C)CC)O)C		chebi:37668		lincs	LSM-5734;	;formula	C21H36O4
chebi:123617				N-[(2S,3S,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide		350.385	CCC(=O)N[C@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NCC2=CC=CC=C2F	DLMKWWGZUXJMAT-CWRNSKLLSA-N	C18H23FN2O4	InChI=1S/C18H23FN2O4/c1-2-17(23)21-15-8-7-13(25-16(15)11-22)9-18(24)20-10-12-5-3-4-6-14(12)19/h3-8,13,15-16,22H,2,9-11H2,1H3,(H,20,24)(H,21,23)/t13-,15-,16+/m0/s1				lincs	LSM-35059;	;formula	C18H23FN2O4
chebi:87447				5-epi-valiolone 7-phosphate		272.14650	WBHJALJLPRKCBI-BNHYGAARSA-N	InChI=1S/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/t4-,5+,6-,7+/m0/s1	[(1R,2S,3S,4R)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl dihydrogen phosphate	C7H13O9P	O[C@@H]1[C@@H](O)C(=O)C[C@@](O)(COP(O)(O)=O)[C@H]1O		chebi:36132	chebi:7794		metacyc	CPD-18024;	;formula	C7H13O9P;	;pmid	12681481	11937512
chebi:112255				4-[4-(1H-benzimidazol-2-ylmethyl)-1-piperazinyl]benzofuro[3,2-d]pyrimidine		YJOVISWECAGURX-UHFFFAOYSA-N	InChI=1S/C22H20N6O/c1-4-8-18-15(5-1)20-21(29-18)22(24-14-23-20)28-11-9-27(10-12-28)13-19-25-16-6-2-3-7-17(16)26-19/h1-8,14H,9-13H2,(H,25,26)	384.435	C1CN(CCN1CC2=NC3=CC=CC=C3N2)C4=NC=NC5=C4OC6=CC=CC=C65	C22H20N6O				lincs	LSM-23667;	;formula	C22H20N6O
chebi:91679				(10R,13S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one		VIKNJXKGJWUCNN-FOEMKWDFSA-N	298.420	C[C@]12CCC3[C@H]4CCC(=O)C=C4CCC3C1CC[C@]2(C#C)O	C20H26O2	InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16?,17?,18?,19-,20-/m0/s1				lincs	LSM-1520;	;formula	C20H26O2
chebi:16791		chebi:9989	chebi:15310		vinorine		CLDVMRAEPFQOSD-WEOXKLFPSA-N	334.41166	22-norajmala-1,19-dien-17alpha-yl acetate	vinorine	[H][C@]12C[C@]3([H])N(C\\C1=C\\C)[C@H]1C[C@@]4([C@H](OC(C)=O)C21)c1ccccc1N=C34	C21H22N2O2	InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13-,16-,17-,18?,20+,21+/m0/s1	Vinorine		chebi:47622		kegg	C11807;	;formula	C21H22N2O2
chebi:6887				methylphenidate		methylphenidatum	threo-(+-)-methylphenidate	rac-threo-alpha-phenyl-2-piperidineacetic acid methyl ester	C14H19NO2	methylphenidan	methylphenidate	Daytrana	dl-threo-methylphenidate	metilfenidato	methyl rac-threo-alpha-phenyl-alpha-2-piperidinylacetate	rac-threo-methyl alpha-phenyl-alpha-(2-piperidyl)acetate	rac-methyl (2R)-phenyl[(2R)-piperidin-2-yl]acetate	methyl rac-threo-phenidylacetate				wikipedia	Methylphenidate;	;beilstein	200061;	;kegg	C07196	D04999;	;hmdb	HMDB14566;	;formula	C14H19NO2;	;patent	US2507631	US2957880;	;cas	113-45-1	20748-11-2;	;drugbank	DB00422;	;reaxys	200061;	;pmid	22098932	25449360	10786896	11862378	25553710	16953648	23975034	18670250	11160455	23104969	23813595	18978488	25433180	17201613
chebi:46997				L-ribose		L-ribo-pentose	C5H10O5	L-ribose	L-Rib		chebi:33942		formula	C5H10O5
chebi:83252				(R)-famoxadone		(5R)-5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione	InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3/t22-/m1/s1	PCCSBWNGDMYFCW-JOCHJYFZSA-N	(5R)-3-anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione	N1(C([C@](C2=CC=C(OC3=CC=CC=C3)C=C2)(C)OC1=O)=O)NC4=CC=CC=C4	C22H18N2O4	(R)-3-anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione	374.390	(5R)- 5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-2,4-oxazolidinedione		chebi:83250		cas	332061-45-7;	;reaxys	8433246;	;formula	C22H18N2O4
chebi:116748				9-hydroxy-4-[1-oxo-2-[4-(phenylmethyl)-1-piperazinyl]ethyl]-2,3-dihydro-1H-[1]benzopyrano[3,4-b]pyridin-5-one		C25H27N3O4	433.501	InChI=1S/C25H27N3O4/c29-19-8-9-22-21(15-19)20-7-4-10-28(24(20)25(31)32-22)23(30)17-27-13-11-26(12-14-27)16-18-5-2-1-3-6-18/h1-3,5-6,8-9,15,29H,4,7,10-14,16-17H2	C1CC2=C(C(=O)OC3=C2C=C(C=C3)O)N(C1)C(=O)CN4CCN(CC4)CC5=CC=CC=C5	STJDQUHURWGTBV-UHFFFAOYSA-N				lincs	LSM-28200;	;formula	C25H27N3O4
chebi:112003				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CN=CC=C3	InChI=1S/C26H34N4O5/c1-17-14-30(25(32)11-20-7-6-10-27-13-20)18(2)16-35-23-12-21(28-19(3)31)8-9-22(23)26(33)29(4)15-24(17)34-5/h6-10,12-13,17-18,24H,11,14-16H2,1-5H3,(H,28,31)/t17-,18-,24+/m0/s1	WEHQYIDEIBHSFW-LLJLJFOGSA-N	482.573	C26H34N4O5		chebi:24995		lincs	LSM-23416;	;formula	C26H34N4O5
chebi:108783				1-(1,3-benzodioxol-5-yl)-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		InChI=1S/C33H40N4O7/c1-21-16-37(22(2)19-38)32(39)14-24-13-25(34-33(40)35-26-8-12-29-30(15-26)43-20-42-29)7-11-28(24)44-31(21)18-36(3)17-23-5-9-27(41-4)10-6-23/h5-13,15,21-22,31,38H,14,16-20H2,1-4H3,(H2,34,35,40)/t21-,22-,31-/m0/s1	VJXHRMPDQSPMOP-CYYCZYJVSA-N	604.695	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CN(C)CC5=CC=C(C=C5)OC)[C@@H](C)CO	C33H40N4O7				lincs	LSM-20182;	;formula	C33H40N4O7
chebi:88677				PI(20:0/20:3(8Z,11Z,14Z))		Phosphatidylinositol(20:0/20:3n6)	PI(20:0/20:3w6)	InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,41,44-49,52-56H,3-5,7,9-11,13,15-17,19,21-23,25,27-40H2,1-2H3,(H,57,58)/b8-6-,14-12-,20-18-,26-24-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	Phosphatidylinositol(20:0/20:3w6)	PIno(20:0/20:3)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])(O)=O	PIno(20:0/20:3n6)	PIno(20:0/20:3w6)	1-Arachidonyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoinositol	PIno(40:3)	PI(20:0/20:3n6)	PI(20:0/20:3)	Phosphatidylinositol(40:3)	915.183	[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(icosanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	Phosphatidylinositol(20:0/20:3)	1-Arachidonyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoinositol	UETVUFSLJVFPBK-WEQVSJFESA-N	PI(40:3)	1-Eicosanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	C49H87O13P		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09868;	;metacyc	Phosphatidylinositols;	;formula	C49H87O13P;	;pmid	20671299
chebi:105870				4-(4-chlorophenyl)-3-(phenylmethyl)-1H-imidazole-2-thione		C1=CC=C(C=C1)CN2C(=CNC2=S)C3=CC=C(C=C3)Cl	C16H13ClN2S	InChI=1S/C16H13ClN2S/c17-14-8-6-13(7-9-14)15-10-18-16(20)19(15)11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,20)	300.807	VWPLZCGHNRMBIF-UHFFFAOYSA-N				lincs	LSM-17231;	;formula	C16H13ClN2S
chebi:37565				GTP(4-)		InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-4/t3-,5-,6-,9-/m1/s1	GTP	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O	guanosine 5'-triphosphate(4-)	519.14886	C10H12N5O14P3	XKMLYUALXHKNFT-UUOKFMHZSA-J	gtp		chebi:37121		beilstein	5211792;	;gmelin	1264613;	;formula	C10H12N5O14P3
chebi:100133				LSM-11512		C30H35FN2O3	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC(=CC=C4)F)[C@@H](C)CO	InChI=1S/C30H35FN2O3/c1-21-16-33(22(2)19-34)30(35)28-14-7-6-13-27(28)26-12-5-4-10-24(26)20-36-29(21)18-32(3)17-23-9-8-11-25(31)15-23/h4-15,21-22,29,34H,16-20H2,1-3H3/t21-,22+,29-/m1/s1	490.610	ZIZYGTWNPVBARE-UETOGOEVSA-N				lincs	LSM-11512;	;formula	C30H35FN2O3
chebi:79571				7-hydroxy-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-2-one		FEMYLSRAIUUCNB-UHFFFAOYSA-N	310.34380	C19H18O4	7-Hydroxy-3-(4-methoxyphenyl)-4-propylcoumarin	CCCc1c(-c2ccc(OC)cc2)c(=O)oc2cc(O)ccc12	7-hydroxy-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-2-one	InChI=1S/C19H18O4/c1-3-4-16-15-10-7-13(20)11-17(15)23-19(21)18(16)12-5-8-14(22-2)9-6-12/h5-11,20H,3-4H2,1-2H3		chebi:25235		cas	5219-18-1;	;kegg	C15051;	;reaxys	293682;	;formula	C19H18O4
chebi:48851				methoxynaphthalene				chebi:48850		formula	
chebi:16331		chebi:19933	chebi:14786		phloretate		NMHMNPHRMNGLLB-UHFFFAOYSA-M	phloretate	C9H9O3	InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)/p-1	3-(4-hydroxyphenyl)propanoate	165.16600	3-(4-hydroxyphenyl)propanate	Oc1ccc(CCC([O-])=O)cc1		chebi:36059		kegg	C01744;	;gmelin	1785227;	;formula	C9H9O3
chebi:68235				(+)-garcinia acid		C6H6O7	(+)-(2S,3S)-tetrahydro-3-hydroxy-5-oxo-2,3-furandicarboxylic acid	[H][C@@]1(OC(=O)C[C@@]1(O)C(O)=O)C(O)=O	190.10760	PFHZIWAVXDSFTB-CVYQJGLWSA-N	InChI=1S/C6H6O7/c7-2-1-6(12,5(10)11)3(13-2)4(8)9/h3,12H,1H2,(H,8,9)(H,10,11)/t3-,6+/m1/s1		chebi:24669	chebi:22950		pmid	21114277;	;formula	C6H6O7;	;reaxys	86611
chebi:52615				zymosterol intermediate 1b		4alpha-formyl-5alpha-cholesta-8,24-dien-3beta-ol	ZLQSSFNCEUGGJF-BZBPNLPVSA-N	C28H44O2	412.64780	InChI=1S/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,17,19,21-24,26,30H,6,8-16H2,1-5H3/t19-,21?,22-,23+,24+,26+,27-,28+/m1/s1	(20R)-3beta-hydroxy-5alpha-cholesta-8,24-diene-4-carbaldehyde	[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C=O		chebi:17478		formula	C28H44O2
chebi:114916				2,2-dimethyl-N-[2,2,2-trichloro-1-(2-pyrimidinylthio)ethyl]propanamide		342.674	InChI=1S/C11H14Cl3N3OS/c1-10(2,3)7(18)17-8(11(12,13)14)19-9-15-5-4-6-16-9/h4-6,8H,1-3H3,(H,17,18)	C11H14Cl3N3OS	PESIIBWYOIWVIY-UHFFFAOYSA-N	CC(C)(C)C(=O)NC(C(Cl)(Cl)Cl)SC1=NC=CC=N1		chebi:35683		lincs	LSM-26379;	;formula	C11H14Cl3N3OS
chebi:128708				[(8R,9R,10S)-9-(4-bromophenyl)-6-(2-pyridinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C1CCN2[C@@H](CN(C1)CC3=CC=CC=N3)[C@H]([C@H]2CO)C4=CC=C(C=C4)Br	C21H26BrN3O	HJWSQNVGAXLPTC-PWRODBHTSA-N	416.355	InChI=1S/C21H26BrN3O/c22-17-8-6-16(7-9-17)21-19-14-24(13-18-5-1-2-10-23-18)11-3-4-12-25(19)20(21)15-26/h1-2,5-10,19-21,26H,3-4,11-15H2/t19-,20+,21+/m0/s1				lincs	LSM-40262;	;formula	C21H26BrN3O
chebi:74960		chebi:5753		homoeriodictyol		FTODBIPDTXRIGS-ZDUSSCGKSA-N	COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1	Eriodictyol 3'-methyl ether	Eriodictyonone	(-)-Homoeriodictyol	5,7,4'-Trihydroxy-3'-methoxyflavanone	(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one	C16H14O6	302.27880	InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1	(S)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone		chebi:38738	chebi:38739		wikipedia	Homoeriodictyol;	;kegg	C09756;	;formula	C16H14O6;	;lipid_maps_instance	LMPK12140449;	;cas	446-71-9;	;pmid	23906843	22150672	21384439;	;metacyc	CPD-7071;	;knapsack	C00000969;	;reaxys	1294930
chebi:36483				protostane		C30H54	414.74976	InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3/t22-,23-,24+,25+,26+,28+,29+,30+/m1/s1	OORMXZNMRWBSTK-XJIBWFFZSA-N	[H][C@@]1(CC[C@@]2(C)[C@@]1([H])CC[C@@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@]21C)[C@H](C)CCCC(C)C	protostane				formula	C30H54
chebi:82031				Primisulfuron		InChI=1S/C14H10F4N4O7S/c15-11(16)28-8-5-9(29-12(17)18)20-13(19-8)21-14(25)22-30(26,27)7-4-2-1-3-6(7)10(23)24/h1-5,11-12H,(H,23,24)(H2,19,20,21,22,25)	C14H10F4N4O7S	OC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(OC(F)F)n1	454.31000	GPGLBXMQFQQXDV-UHFFFAOYSA-N		chebi:22723		cas	113036-87-6;	;kegg	C18883;	;formula	C14H10F4N4O7S
chebi:78284				alpha-L-Fucp-(1->2)-[beta-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-D-Galp		SBKCEURRGMAKQR-UJQODEGSSA-N	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)C(O)O[C@H](CO)[C@@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	blood group B antigen pentasaccharide type 1	alpha-L-fucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-D-galactopyranose	beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-D-Gal	alpha-L-Fuc-(1->2)-[beta-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-D-Gal	beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-D-galactose	C32H55NO25	InChI=1S/C32H55NO25/c1-7-14(39)19(44)21(46)30(50-7)58-27-26(57-31-22(47)20(45)15(40)9(3-34)53-31)18(43)12(6-37)54-32(27)55-24-13(33-8(2)38)29(52-11(5-36)16(24)41)56-25-17(42)10(4-35)51-28(49)23(25)48/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16+,17-,18-,19+,20-,21-,22+,23+,24+,25-,26-,27+,28?,29-,30-,31-,32-/m0/s1	blood group B antigen pentaose type 1	6-deoxy-alpha-L-galactopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-D-galactopyranose	alpha-L-fucosyl-(1->2)-[beta-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-D-galactose	853.77080				pmid	394439;	;formula	C32H55NO25
chebi:117099				1,7,7-trimethyl-9-oxo-N-(2-oxolanylmethyl)-8H-furo[3,2-f][1]benzopyran-2-carboxamide		YFHMPUFRVPAYFT-UHFFFAOYSA-N	C20H23NO5	InChI=1S/C20H23NO5/c1-11-16-14(6-7-15-17(16)13(22)9-20(2,3)26-15)25-18(11)19(23)21-10-12-5-4-8-24-12/h6-7,12H,4-5,8-10H2,1-3H3,(H,21,23)	CC1=C(OC2=C1C3=C(C=C2)OC(CC3=O)(C)C)C(=O)NCC4CCCO4	357.401				lincs	LSM-28546;	;formula	C20H23NO5
chebi:85223				N-arachidonoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-)		765.03180	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCCNC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(N-(5Z,8Z,11Z,14Z-eicosatetraenoyl))-ethanolamine	(2R)-2-hydroxy-3-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino}ethyl phosphate	C43H75NO8P	BDNHSOIDIOSPIQ-ZRVIQYDLSA-M	InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)44-37-38-51-53(48,49)52-40-41(45)39-50-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,41,45H,3-10,12,14-16,20,24-26,28,30-40H2,1-2H3,(H,44,46)(H,48,49)/p-1/b13-11-,19-17-,21-18-,23-22-,29-27-/t41-/m1/s1		chebi:85216		formula	C43H75NO8P
chebi:89710				DG(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/0:0)		Diacylglycerol(20:4n6/20:3n9)	Diacylglycerol	667.015	Diglyceride	IDNWRPMAVMNDGB-HBQIWVRBSA-N	Diacylglycerol(40:7)	(2S)-3-hydroxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	DAG(20:4/20:3)	DAG(40:7)	C43H70O5	DG(20:4/20:3)	Diacylglycerol(20:4w6/20:3w9)	DAG(20:4n6/20:3n9)	DG(40:7)	DG(20:4n6/20:3n9)	1-Arachidonoyl-2-meadoyl-sn-glycerol	DG(20:4w6/20:3w9)	InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23-26,29-32,41,44H,3-10,12,14-16,21-22,27-28,33-40H2,1-2H3/b13-11-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-/m0/s1	Diacylglycerol(20:4/20:3)	DAG(20:4w6/20:3w9)	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])O		chebi:18035		hmdb	HMDB07516;	;pmid	20671299;	;formula	C43H70O5
chebi:9279				streptamine 5-phosphate		JOZGBZPOJJCPEP-FAEUDGQSSA-N	N[C@H]1[C@H](O)[C@@H](N)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O	(1r,2R,3S,4s,5R,6S)-3,5-diamino-2,4,6-trihydroxycyclohexyl dihydrogen phosphate	Streptamine phosphate	C6H15N2O7P	InChI=1S/C6H15N2O7P/c7-1-3(9)2(8)5(11)6(4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/t1-,2+,3-,4+,5-,6-	258.16630				kegg	C03177;	;formula	C6H15N2O7P
chebi:73473				3-alpha-D-glucuronosyl-2-palmitoyl-1-[(10R)-10-methyloctadecanoyl]-sn-glycerol		InChI=1S/C44H82O11/c1-4-6-8-10-12-13-14-15-16-17-18-24-28-32-38(46)54-36(34-53-44-41(49)39(47)40(48)42(55-44)43(50)51)33-52-37(45)31-27-23-20-19-22-26-30-35(3)29-25-21-11-9-7-5-2/h35-36,39-42,44,47-49H,4-34H2,1-3H3,(H,50,51)/t35-,36-,39+,40+,41-,42+,44+/m1/s1	NLPJYNZQKGQLQQ-KZEZPSQDSA-N	(2S)-3-{[(10R)-10-methyloctadecanoyl]oxy}-2-(palmitoyloxy)propyl alpha-D-glucopyranosiduronic acid	787.11530	alpha-GlcA-DAG (C19:0/C16:0)	alpha-GlcA-DAG (C19:0/C16:0) from Mycobacterium smegmatis	C44H82O11	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)COC(=O)CCCCCCCC[C@H](C)CCCCCCCC	(2S)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propyl alpha-D-glucopyranosiduronic acid				pmid	21666690;	;formula	C44H82O11
chebi:59240				phthiocerol		HLQGVSDAPGNBGG-ITGKQZKFSA-N	C31H64O3	484.83810	InChI=1S/C31H64O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(32)27-30(33)26-23-22-24-28(3)31(6-2)34-4/h28-33H,5-27H2,1-4H3/t28-,29+,30-,31+/m1/s1	CCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCC[C@@H](C)[C@H](CC)OC	(3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol				pmid	6193065;	;formula	C31H64O3
chebi:89166				TG(18:3(9Z,12Z,15Z)/18:0/18:3(9Z,12Z,15Z))[iso3]		TG(18:3n3/18:0/18:3n3)	TAG(18:3w3/18:0/18:3w3)	TAG(54:6)	YNIUACHBBNUDCJ-AEIMPNQHSA-N	1-a-Linolenoyl-2-stearoyl-3-a-linolenoyl-glycerol	TG(54:6)	Tracylglycerol(54:6)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O	TAG(18:3n3/18:0/18:3n3)	1-alpha-Linolenoyl-2-stearoyl-3-alpha-linolenoyl-glycerol	TG(18:3w3/18:0/18:3w3)	TG(18:3/18:0/18:3)	TAG(18:3/18:0/18:3)	879.387	Tracylglycerol(18:3/18:0/18:3)	InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,54H,4-6,9,12-15,18,21-24,27,30-53H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-	Triacylglycerol	3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(octadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	Tracylglycerol(18:3n3/18:0/18:3n3)	C57H98O6	Triglyceride	Tracylglycerol(18:3w3/18:0/18:3w3)		chebi:17855		hmdb	HMDB10501;	;pmid	20671299;	;formula	C57H98O6
chebi:67532				prenylcandidusin C		InChI=1S/C26H26O6/c1-14(2)6-7-16-10-15(8-9-19(16)27)17-12-23(30-4)24-18-11-20(28)22(29-3)13-21(18)32-26(24)25(17)31-5/h6,8-13,27-28H,7H2,1-5H3	434.48100	HWBQSNYBSJLMIS-UHFFFAOYSA-N	COc1cc2oc3c(OC)c(cc(OC)c3c2cc1O)-c1ccc(O)c(CC=C(C)C)c1	C26H26O6	7-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3,6,9-trimethoxydibenzo[b,d]furan-2-ol		chebi:35618		reaxys	21577513;	;formula	C26H26O6;	;pmid	21486068
chebi:21569				N-acetyl-O-acetylneuraminic acid		N-acetyl-O-acetylneuraminic acids		chebi:21652		formula	
chebi:86355				magnesium dichloride monohydrate		InChI=1S/2ClH.Mg.H2O/h2*1H;;1H2/q;;+2;/p-2	Magnesium chloride, monohydrate	MgCl2.H2O	MJMDTFNVECGTEM-UHFFFAOYSA-L	113.22600	magnesium dichloride--water (1/1)	Cl2H2MgO	O.[Mg++].[Cl-].[Cl-]				cas	22756-14-5;	;reaxys	14847905;	;formula	Cl2H2MgO
chebi:118915				1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-[4-(trifluoromethyl)phenyl]urea		C21H26F3N3O4	441.445	C1CCN(CC1)C(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	InChI=1S/C21H26F3N3O4/c22-21(23,24)14-4-6-15(7-5-14)25-20(30)26-17-9-8-16(31-18(17)13-28)12-19(29)27-10-2-1-3-11-27/h4-9,16-18,28H,1-3,10-13H2,(H2,25,26,30)/t16-,17-,18+/m1/s1	WYLNQZCZILOHII-KURKYZTESA-N				lincs	LSM-30364;	;formula	C21H26F3N3O4
chebi:71991				alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	alpha-Neu5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc	InChI=1S/C53H88N4O39/c1-13(63)54-25-17(67)5-53(52(82)83,96-44(25)29(69)18(68)6-58)85-12-24-32(72)37(77)40(80)50(91-24)94-43-22(10-62)89-48(28(35(43)75)57-16(4)66)95-45-38(78)30(70)19(7-59)87-51(45)84-11-23-31(71)36(76)39(79)49(90-23)93-42-21(9-61)88-47(27(34(42)74)56-15(3)65)92-41-20(8-60)86-46(81)26(33(41)73)55-14(2)64/h17-51,58-62,67-81H,5-12H2,1-4H3,(H,54,63)(H,55,64)(H,56,65)(H,57,66)(H,82,83)/t17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45-,46?,47-,48-,49-,50-,51-,53+/m0/s1	Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-2Manalpha1-6Manbeta1-4GlcNAcbeta1-4GlcNAc	C53H88N4O39	UKPDKJNKWAVTOO-BRPNNFGDSA-N	N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	1405.26920	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO				pmid	19443021;	;formula	C53H88N4O39
chebi:86591				2,2'-dihydroxy-3,3'-dimethoxy-5,5'-dipropyldiphenylmethane		2,2'-methylenebis(6-methoxy-4-propylphenol)	344.44460	InChI=1S/C21H28O4/c1-5-7-14-9-16(20(22)18(11-14)24-3)13-17-10-15(8-6-2)12-19(25-4)21(17)23/h9-12,22-23H,5-8,13H2,1-4H3	CCCc1cc(Cc2cc(CCC)cc(OC)c2O)c(O)c(OC)c1	ZWZGXLKXKAPXMZ-UHFFFAOYSA-N	C21H28O4		chebi:25235		reaxys	2226015;	;formula	C21H28O4
chebi:3221				Burimamide		C9H16N4S	CNC(=S)NCCCCc1c[nH]cn1	InChI=1S/C9H16N4S/c1-10-9(14)12-5-3-2-4-8-6-11-7-13-8/h6-7H,2-5H2,1H3,(H,11,13)(H2,10,12,14)	212.317	Burimamide	HXRBAVXGYZUSED-UHFFFAOYSA-N				cas	34970-69-9;	;kegg	C07448;	;formula	C9H16N4S
chebi:2586				Alkylamide		Alkylamide	NC([*])=O	CH2NOR	44.033				kegg	C01663;	;formula	CH2NOR
chebi:108518				5,7-dimethoxy-4-methyl-8-[3-(4-morpholinyl)-1-(3,4,5-trimethoxyphenyl)propyl]-1-benzopyran-2-one		InChI=1S/C28H35NO8/c1-17-13-24(30)37-28-25(17)20(31-2)16-21(32-3)26(28)19(7-8-29-9-11-36-12-10-29)18-14-22(33-4)27(35-6)23(15-18)34-5/h13-16,19H,7-12H2,1-6H3	CC1=CC(=O)OC2=C1C(=CC(=C2C(CCN3CCOCC3)C4=CC(=C(C(=C4)OC)OC)OC)OC)OC	GNDCZIUVHLDNSH-UHFFFAOYSA-N	C28H35NO8	513.580				lincs	LSM-19893;	;formula	C28H35NO8
chebi:99464				LSM-10843		InChI=1S/C24H30F3N3O3/c25-24(26,27)9-10-29-19-12-30-18(8-7-16(23(30)33)15-3-1-2-4-15)21(29)20(17(19)13-31)22(32)28-11-14-5-6-14/h3,7-8,14,17,19-21,31H,1-2,4-6,9-13H2,(H,28,32)/t17-,19-,20+,21+/m1/s1	C24H30F3N3O3	AMCQVYASXAVENJ-PBASOCQRSA-N	C1CC=C(C1)C2=CC=C3[C@H]4[C@H]([C@@H]([C@H](N4CCC(F)(F)F)CN3C2=O)CO)C(=O)NCC5CC5	465.509		chebi:46770		lincs	LSM-10843;	;formula	C24H30F3N3O3
chebi:3253				C-Curarine		InChI=1S/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2/b25-5-,26-6-/t27-,28-,35-,36-,37+,38+,39+,40+,43-,44-/m0/s1	596.805	C\\C=C1\\C[N@+]2(C)CC[C@]34[C@@H]2C[C@@H]1C1=CN2c5ccccc5[C@]56CC[N@@+]7(C)C\\C(=C\\C)[C@H](C[C@@H]57)C5=CN(c7ccccc37)[C@]41O[C@@]265	C40H44N4O	C-Curarine I	DWELRYDMYVJVSL-TUHIATKQSA-N	C-Curarine				cas	7168-64-1;	;kegg	C09144;	;knapsack	C00001711;	;formula	C40H44N4O
chebi:130584				1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-methyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-phenylethanone		405.490	InChI=1S/C24H27N3O3/c1-26-13-24(14-26)15-27(21(29)10-16-6-4-3-5-7-16)20(12-28)23-22(24)18-9-8-17(30-2)11-19(18)25-23/h3-9,11,20,25,28H,10,12-15H2,1-2H3/t20-/m1/s1	DAMHWQJDZOQZPO-HXUWFJFHSA-N	C24H27N3O3	CN1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)CC5=CC=CC=C5				lincs	LSM-42133;	;formula	C24H27N3O3
chebi:35712				ambrosane		(3aS,5R,8S,8aS)-5-isopropyl-3a,8-dimethyldecahydroazulene	TUKMYOLTOOBHQF-XGUBFFRZSA-N	InChI=1S/C15H28/c1-11(2)13-8-7-12(3)14-6-5-9-15(14,4)10-13/h11-14H,5-10H2,1-4H3/t12-,13+,14-,15-/m0/s1	C15H28	ambrosane	[H][C@@]12CCC[C@@]1(C)C[C@@H](CC[C@@H]2C)C(C)C	208.38282	(3aS,5R,8S,8aS)-3a,8-dimethyl-5-(propan-2-yl)decahydroazulene				formula	C15H28
chebi:96958				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,1-dimethyl-6-indolecarboxamide		InChI=1S/C26H36N6O4/c1-18-14-31(19(2)16-33)25(34)6-5-10-32-22(13-27-28-32)17-36-24(18)15-30(4)26(35)21-8-7-20-9-11-29(3)23(20)12-21/h7-9,11-13,18-19,24,33H,5-6,10,14-17H2,1-4H3/t18-,19-,24-/m0/s1	C26H36N6O4	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)[C@@H](C)CO	KMYKLRXROVKHNJ-JXQFQVJHSA-N	496.603		chebi:24995		lincs	LSM-8337;	;formula	C26H36N6O4
chebi:57995				all-trans-undecaprenyl diphosphate(3-)		(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl diphosphate	InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+	NTXGVHCCXVHYCL-RDQGWRCRSA-K	all-trans-undecaprenyl diphosphate trianion	C55H89O7P2	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O	all-trans-undecaprenyl diphosphate	924.24010		chebi:58914		formula	C55H89O7P2
chebi:118434				1-(2,5-difluorophenyl)-3-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]urea		InChI=1S/C22H27F2N3O5S/c1-14-3-2-4-17(11-14)33(30,31)27-19-8-6-16(32-21(19)13-28)9-10-25-22(29)26-20-12-15(23)5-7-18(20)24/h2-5,7,11-12,16,19,21,27-28H,6,8-10,13H2,1H3,(H2,25,26,29)/t16-,19+,21-/m1/s1	CC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)NC3=C(C=CC(=C3)F)F	GELVUGAWQDMXAC-LKUPVBHCSA-N	C22H27F2N3O5S	483.531				lincs	LSM-29883;	;formula	C22H27F2N3O5S
chebi:16359		chebi:1694	chebi:23210	chebi:41494	chebi:20223		cholic acid		Cholsaeure	InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1	408.57140	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid	BHQCQFFYRZLCQQ-OELDTZBJSA-N	3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid	(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate	CHOLIC ACID	Cholic acid	C24H40O5	3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid		chebi:27114	chebi:3098		wikipedia	Cholic_Acid;	;lincs	LSM-5541;	;kegg	C00695;	;formula	C24H40O5;	;lipid_maps_instance	LMST04010001;	;cas	81-25-4;	;metacyc	CHOLATE;	;pmid	22770225;	;beilstein	2822009;	;pdbechem	CHD;	;hmdb	HMDB00619;	;drugbank	DB02659;	;reaxys	2822009
chebi:72076				phosphatidylserine 38:5(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS(38:5)	C44H75NO10P	PS 38:5	809.0408	phosphatidylserine(38:5)		chebi:57262		formula	C44H75NO10P
chebi:101246				1-(2,5-difluorophenyl)-3-[(2R,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]urea		C24H27F2N3O4	BOSRLBMZBBTOKS-VCOUNFBDSA-N	459.487	InChI=1S/C24H27F2N3O4/c25-17-5-7-19(26)21(11-17)28-24(32)27-20-8-6-18(33-22(20)14-30)12-23(31)29-10-9-15-3-1-2-4-16(15)13-29/h1-5,7,11,18,20,22,30H,6,8-10,12-14H2,(H2,27,28,32)/t18-,20-,22-/m0/s1	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)N2CCC3=CC=CC=C3C2)CO)NC(=O)NC4=C(C=CC(=C4)F)F				lincs	LSM-12614;	;formula	C24H27F2N3O4
chebi:119205				LSM-30654		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C33H39N3O5S/c1-22-14-16-26(17-15-22)42(39,40)34(4)19-30-23(2)18-36(24(3)20-37)33(38)32-31(27-11-7-6-10-25(27)21-41-30)28-12-8-9-13-29(28)35(32)5/h6-17,23-24,30,37H,18-21H2,1-5H3/t23-,24-,30-/m1/s1	589.747	C33H39N3O5S	GTYKJOKWQTUGAM-BOYVUMAVSA-N		chebi:35358		lincs	LSM-30654;	;formula	C33H39N3O5S
chebi:2979				baicalein		InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H	baicalein (OLD)	Baicalein	FXNFHKRTJBSTCS-UHFFFAOYSA-N	270.23690	Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1	C15H10O5	5,6,7-Trihydroxyflavone	5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one				wikipedia	Baicalein;	;lincs	LSM-6355;	;kegg	C10023;	;formula	C15H10O5;	;lipid_maps_instance	LMPK12111095;	;cas	491-67-8;	;patent	CN102429899;	;metacyc	CPD-12724;	;knapsack	C00001022;	;reaxys	272683;	;beilstein	272683;	;pmid	15853750	22891631	23098745	10724177
chebi:61879				N(6)-L-homocysteinyl-N(2)-L-valyl-L-lysine		C15H30N4O4S	Val-(Nepsilon-Hcy-Lys)	N(6)-L-homocysteinyl-N(2)-L-valyl-L-lysine	CC(C)[C@H](N)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CCS)C(O)=O	362.48800	InChI=1S/C15H30N4O4S/c1-9(2)12(17)14(21)19-11(15(22)23)5-3-4-7-18-13(20)10(16)6-8-24/h9-12,24H,3-8,16-17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t10-,11-,12-/m0/s1	LJOBRMVNGZXURE-SRVKXCTJSA-N		chebi:47923		pmid	15131313;	;formula	C15H30N4O4S
chebi:66208				ternstroside F		OC[C@H]1O[C@@H](OCCc2cc(O)c(O)cc2O)[C@H](OC(=O)Cc2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O	OHBCQZHHEGRATF-MIUGBVLSSA-N	482.43460	2-(2,4,5-trihydroxyphenyl)ethyl 2-O-[(3,4-dihydroxyphenyl)acetyl]-beta-D-glucopyranoside	2-(2,4,5-trihydroxyphenyl)ethyl 2-O-(3,4-dihydroxyphenylethanoyl)-beta-D-glucopyranoside	C22H26O12	InChI=1S/C22H26O12/c23-9-17-19(30)20(31)21(34-18(29)6-10-1-2-12(24)14(26)5-10)22(33-17)32-4-3-11-7-15(27)16(28)8-13(11)25/h1-2,5,7-8,17,19-28,30-31H,3-4,6,9H2/t17-,19-,20+,21-,22-/m1/s1		chebi:33308	chebi:22798		reaxys	18608193;	;formula	C22H26O12;	;pmid	17067150
chebi:123113				2-[(1S,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		C23H27FN2O6S	InChI=1S/C23H27FN2O6S/c1-2-9-25-22(28)12-16-11-19-18-10-15(5-8-20(18)32-23(19)21(13-27)31-16)26-33(29,30)17-6-3-14(24)4-7-17/h3-8,10,16,19,21,23,26-27H,2,9,11-13H2,1H3,(H,25,28)/t16-,19-,21-,23+/m0/s1	478.536	CCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F	XRZWMSINEDMJNA-RAQQXGOJSA-N		chebi:35358		lincs	LSM-34556;	;formula	C23H27FN2O6S
chebi:119267				LSM-30716		CPFCVXYAQBATNY-BSRJHKFKSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC)[C@@H](C)CO	InChI=1S/C25H32N2O5/c1-17-13-27(18(2)15-28)24(29)22-12-8-7-11-21(22)20-10-6-5-9-19(20)16-32-23(17)14-26(3)25(30)31-4/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18-,23-/m0/s1	C25H32N2O5	440.533				lincs	LSM-30716;	;formula	C25H32N2O5
chebi:28308		chebi:1092	chebi:19572		2-dimethylamino-5,6-dimethylpyrimidin-4-ol		C8H13N3O	2-dimethylamino-5,6-dimethylpyrimidin-4-ol	2-Dimethylamino-5,6-dimethylpyrimidin-4-ol				kegg	C10916;	;formula	C8H13N3O
chebi:123144				1-(2-furanylmethyl)-4-[oxo(thiophen-2-yl)methyl]-5-phenylpyrrolidine-2,3-dione		365.404	C1=CC=C(C=C1)C2C(C(=O)C(=O)N2CC3=CC=CO3)C(=O)C4=CC=CS4	InChI=1S/C20H15NO4S/c22-18(15-9-5-11-26-15)16-17(13-6-2-1-3-7-13)21(20(24)19(16)23)12-14-8-4-10-25-14/h1-11,16-17H,12H2	C20H15NO4S	RDDSSNCMUUKINF-UHFFFAOYSA-N				lincs	LSM-34586;	;formula	C20H15NO4S
chebi:105686				N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3,4,5-trimethoxybenzamide		InChI=1S/C20H21N3O5S/c1-11(24)23-6-5-13-14(9-21)20(29-17(13)10-23)22-19(25)12-7-15(26-2)18(28-4)16(8-12)27-3/h7-8H,5-6,10H2,1-4H3,(H,22,25)	C20H21N3O5S	CC(=O)N1CCC2=C(C1)SC(=C2C#N)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC	LHSSPQHRQWOFNV-UHFFFAOYSA-N	415.465				lincs	LSM-17048;	;formula	C20H21N3O5S
chebi:112312				5-bromo-3-[[2-(4-methyl-1-piperazinyl)-1-oxoethyl]amino]-2-benzofurancarboxylic acid ethyl ester		424.289	InChI=1S/C18H22BrN3O4/c1-3-25-18(24)17-16(13-10-12(19)4-5-14(13)26-17)20-15(23)11-22-8-6-21(2)7-9-22/h4-5,10H,3,6-9,11H2,1-2H3,(H,20,23)	C18H22BrN3O4	WGXCYXOTZCPXPU-UHFFFAOYSA-N	CCOC(=O)C1=C(C2=C(O1)C=CC(=C2)Br)NC(=O)CN3CCN(CC3)C		chebi:22475		lincs	LSM-23724;	;formula	C18H22BrN3O4
chebi:84067				tetradecanal		UHUFTBALEZWWIH-UHFFFAOYSA-N	myristic aldehyde	tetradecyl aldehyde	tetradecanal	tetradecylaldehyde	CH3(CH2)12CHO	myristaldehyde	212.37150	InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h14H,2-13H2,1H3	n-C13H27CHO	C14H28O	CCCCCCCCCCCCCC=O	myristylaldehyde	n-tetradecanal	n-tetradecyl aldehyde	1-tetradecanal		chebi:84587	chebi:17176		wikipedia	Myristyl_aldehyde;	;hmdb	HMDB34283;	;formula	C14H28O;	;lipid_maps_instance	LMFA06000078;	;cas	124-25-4;	;reaxys	1765987;	;metacyc	CPD-7886;	;pmid	24617143	23801834	21692682	25577087	311472	23513740	25340465
chebi:116946				N2-(2-methoxyphenyl)-6-(3-methyl-2-benzofuranyl)-1,3,5-triazine-2,4-diamine		InChI=1S/C19H17N5O2/c1-11-12-7-3-5-9-14(12)26-16(11)17-22-18(20)24-19(23-17)21-13-8-4-6-10-15(13)25-2/h3-10H,1-2H3,(H3,20,21,22,23,24)	C19H17N5O2	IKJLLENRNMKXGA-UHFFFAOYSA-N	347.371	CC1=C(OC2=CC=CC=C12)C3=NC(=NC(=N3)NC4=CC=CC=C4OC)N				lincs	LSM-28395;	;formula	C19H17N5O2
chebi:120019				2-(4-morpholinyl)-10-pyridazino[6,1-b]quinazolinone		C1COCCN1C2=NN3C(=NC4=CC=CC=C4C3=O)C=C2	InChI=1S/C15H14N4O2/c20-15-11-3-1-2-4-12(11)16-13-5-6-14(17-19(13)15)18-7-9-21-10-8-18/h1-6H,7-10H2	C15H14N4O2	282.298	KRPNMJXQNSRRPZ-UHFFFAOYSA-N				lincs	LSM-31462;	;formula	C15H14N4O2
chebi:88490				DG(16:1(9Z)/20:3(8Z,11Z,14Z)/0:0)		Diacylglycerol(36:4)	Diacylglycerol(16:1n7/20:3n6)	DG(36:4)	(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	Diacylglycerol(16:1/20:3)	DAG(16:1w7/20:3w6)	1-Palmitoleoyl-2-homo-gamma-linolenoyl-sn-glycerol	NYQKJGFMVCFYDN-AMOZTXBCSA-N	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	C39H68O5	Diacylglycerol	Diglyceride	DG(16:1/20:3)	616.956	Diacylglycerol(16:1w7/20:3w6)	DAG(36:4)	DG(16:1w7/20:3w6)	DAG(16:1/20:3)	DAG(16:1n7/20:3n6)	1-Palmitoleoyl-2-homo-g-linolenoyl-sn-glycerol	DG(16:1n7/20:3n6)	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,37,40H,3-10,12,15,19,21,23-36H2,1-2H3/b13-11-,16-14-,18-17-,22-20-/t37-/m0/s1		chebi:18035		hmdb	HMDB07140;	;pmid	20671299;	;formula	C39H68O5
chebi:126474				[(1S)-1'-[(2-chlorophenyl)methyl]-7-methoxy-9-methyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		WPYCDOIBOMHXCH-LJQANCHMSA-N	C23H26ClN3O2	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](NCC34CN(C4)CC5=CC=CC=C5Cl)CO	InChI=1S/C23H26ClN3O2/c1-26-20-9-16(29-2)7-8-17(20)21-22(26)19(11-28)25-12-23(21)13-27(14-23)10-15-5-3-4-6-18(15)24/h3-9,19,25,28H,10-14H2,1-2H3/t19-/m1/s1	411.925				lincs	LSM-38038;	;formula	C23H26ClN3O2
chebi:53693				2,5-diiodo-L-histidine		ZMELUTBTYDGWOF-REOHCLBHSA-N	N[C@@H](Cc1nc(I)[nH]c1I)C(O)=O	C6H7I2N3O2	InChI=1S/C6H7I2N3O2/c7-4-3(10-6(8)11-4)1-2(9)5(12)13/h2H,1,9H2,(H,10,11)(H,12,13)/t2-/m0/s1	2,4-diiodo-L-histidine	diiodohistidine	406.94760	2,4-diiodohistidine	2,5-diiodo-L-histidine	2,5-diiodohistidine		chebi:24862	chebi:84076	chebi:83822		beilstein	6599014;	;reaxys	6599014	15249;	;formula	C6H7I2N3O2;	;pmid	23877651	15206581
chebi:4783				Emodin 8-glucoside		C21H20O10	HSWIRQIYASIOBE-JNHRPPPUSA-N	1-beta-D-Glucopyranosyloxy-3-methyl-6-hydroxy-8-hydroxy-9,10-anthraquinone	432.378	Emodin 8-glucoside	Cc1cc(O)c2C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3C(=O)c2c1	InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1		chebi:37484		cas	38840-23-2;	;kegg	C10345;	;knapsack	C00002823;	;formula	C21H20O10
chebi:50915				PP121		InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)	1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine	NVRXTLZYXZNATH-UHFFFAOYSA-N	Nc1ncnc2n(nc(-c3cnc4[nH]ccc4c3)c12)C1CCCC1	C17H17N7	319.36406				formula	C17H17N7
chebi:74482				1-octadecyl-2-icosanoyl-sn-glycero-3-phosphocholine		GPCho(O-18:0/20:0)	(2R)-2-(icosanoyloxy)-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	804.21480	PC O-18:0/20:0	GPCho O-18:0/20:0	[H][C@@](COCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC	phosphatidylcholine(O-18:0/20:0)	BVCZSMAYNCVQDT-WBVITSLISA-N	C46H94NO7P	InChI=1S/C46H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h45H,6-44H2,1-5H3/t45-/m1/s1	1-stearyl-2-arachidoyl-sn-glycero-3-phosphocholine	1-octadecyl-2-eicosanoyl-sn-glycero-3-phosphocholine	PC(O-18:0/20:0)		chebi:36702	chebi:67071		hmdb	HMDB13419;	;formula	C46H94NO7P;	;lipid_maps_instance	LMGP01020097
chebi:32906		chebi:29591	chebi:24240		gibberellin A24		gibberellin 24	GA24	4a-formyl-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid	(1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid	InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1	[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C(O)=O	C20H26O5	QQRSSHFHXYSOMF-CXXOJBQZSA-N	346.41744	(1R,4aR,4bR,7R,9aR,10S,10aS)-4a-formyl-1-methyl-8-methylidene-1,2,3,4,4a,5,6,7,8,9,10a-dodecahydro-10H-benzo[a]azulene-1,10-dicarboxylic acid	Gibberellin A24		chebi:35692	chebi:17478	chebi:20859		kegg	C11861;	;formula	C20H26O5;	;lipid_maps_instance	LMPR0104170018;	;cas	19427-32-8;	;reaxys	2822982;	;knapsack	C00000024;	;pmid	24378220	24240964
chebi:72680				11-hydroxy-O-methylsterigmatocystin		CMSMNEVJRIYPOM-WPCRTTGESA-N	354.31030	C19H14O7	[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c1oc1c(O)ccc(OC)c1c2=O	InChI=1S/C19H14O7/c1-22-10-4-3-9(20)17-14(10)16(21)15-11(23-2)7-12-13(18(15)26-17)8-5-6-24-19(8)25-12/h3-8,19-20H,1-2H3/t8-,19+/m0/s1	(3aR,12cS)-11-hydroxy-6,8-dimethoxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one				pmid	11996570	21153813;	;formula	C19H14O7
chebi:68276				(+)-jasplakinolide Z3		CCOC(=O)C[C@@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\\C(C)=C\\[C@H](C)C[C@H](C)O)c1ccc(O)cc1	N-[(2S,4E,6R,8S)-8-hydroxy-2,4,6-trimethylnon-4-enoyl]-L-alanyl-2-bromo-N-[(1R)-3-ethoxy-1-(4-hydroxyphenyl)-3-oxopropyl]-Nalpha-methyl-D-tryptophanamide	InChI=1S/C38H51BrN4O7/c1-8-50-34(46)21-32(27-13-15-28(45)16-14-27)42-37(48)33(20-30-29-11-9-10-12-31(29)41-35(30)39)43(7)38(49)26(6)40-36(47)24(4)18-22(2)17-23(3)19-25(5)44/h9-17,23-26,32-33,41,44-45H,8,18-21H2,1-7H3,(H,40,47)(H,42,48)/b22-17+/t23-,24-,25-,26-,32+,33+/m0/s1	755.73800	C38H51BrN4O7	MQSADLRWWNQXKN-OUEARBRESA-N		chebi:23643	chebi:23990		reaxys	21404710;	;formula	C38H51BrN4O7;	;pmid	21241058
chebi:113548				7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]-5-heptenoic acid		FOBVMYJQWZOGGJ-GPQLQYNLSA-N	C1[C@H]([C@@H]([C@H](C1=O)CC=CCCCC(=O)O)C=C[C@H](CCC2=CC=CC=C2)O)O	386.482	C23H30O5	InChI=1S/C23H30O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,18-20,22,24,26H,2,7,10-13,16H2,(H,27,28)/t18-,19+,20+,22+/m0/s1		chebi:26347		lincs	LSM-24969;	;formula	C23H30O5
chebi:81770				ipconazole		QTYCMDBMOLSEAM-UHFFFAOYSA-N	2-(4-chlorobenzyl)-5-isopropyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol	InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3	333.85600	2-[(4-chlorophenyl)methyl]-5-(1-methylethyl)-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol	2-((4-chlorophenyl)methyl)-5-(1-methylethyl)-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol	CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1	C18H24ClN3O		chebi:23495	chebi:26878		pesticides	ipconazole;	;kegg	C18471;	;formula	C18H24ClN3O;	;cas	125225-28-7;	;patent	EP2289320	AU2010277783	EP2265122	WO2012035670;	;reaxys	11288948
chebi:101545				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)OC[C@H]1C)C)OC)C	InChI=1S/C26H37N3O5S/c1-6-14-29-16-19(2)25(33-5)17-28(4)26(30)23-15-21(12-13-24(23)34-18-20(29)3)27-35(31,32)22-10-8-7-9-11-22/h7-13,15,19-20,25,27H,6,14,16-18H2,1-5H3/t19-,20+,25-/m0/s1	C26H37N3O5S	HWYKCLATECFWDF-DFIYOIEZSA-N	503.656		chebi:24995		lincs	LSM-12908;	;formula	C26H37N3O5S
chebi:122938				2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		DDTMCUFVLBWJID-OJEVSNHRSA-N	InChI=1S/C26H33N3O5/c1-16(17-7-5-4-6-8-17)27-24(31)13-19-12-21-20-11-18(28-25(32)14-29(2)3)9-10-22(20)34-26(21)23(15-30)33-19/h4-11,16,19,21,23,26,30H,12-15H2,1-3H3,(H,27,31)(H,28,32)/t16-,19+,21-,23+,26+/m1/s1	467.558	C26H33N3O5	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CN(C)C		chebi:22475		lincs	LSM-34381;	;formula	C26H33N3O5
chebi:110091				1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C29H35N3O5S/c1-20-10-12-23(13-11-20)24-14-15-28-26(16-24)37-27(21(2)17-32(22(3)19-33)38(28,35)36)18-31(4)29(34)30-25-8-6-5-7-9-25/h5-16,21-22,27,33H,17-19H2,1-4H3,(H,30,34)/t21-,22+,27+/m1/s1	537.672	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO	C29H35N3O5S	SOAPYNAROURGPA-VHSZZVNMSA-N				lincs	LSM-21518;	;formula	C29H35N3O5S
chebi:42820		chebi:24435	chebi:42816		guanidine		59.07062	guanidin	guanidine	Gu	ZRALSGWEFCBTJO-UHFFFAOYSA-N	InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)	H2N-C(=NH)-NH2	CH5N3	NC(N)=N	GUANIDINE	iminourea	aminomethanamidine				wikipedia	Guanidine;	;beilstein	506044;	;pdbechem	GAI;	;gmelin	100679;	;formula	59.07062	CH5N3;	;cas	113-00-8;	;drugbank	DB00536;	;reaxys	506044;	;pmid	8070089
chebi:96968				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		430.545	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO	NJZPXWDDBMYIMJ-LQWHRVPQSA-N	C22H34N6O3	InChI=1S/C22H34N6O3/c1-17-12-27(18(2)15-29)22(30)5-4-10-28-20(11-24-25-28)16-31-21(17)14-26(3)13-19-6-8-23-9-7-19/h6-9,11,17-18,21,29H,4-5,10,12-16H2,1-3H3/t17-,18+,21+/m1/s1		chebi:24995		lincs	LSM-8347;	;formula	C22H34N6O3
chebi:95775				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-2-phenylacetamide		C24H35N5O4	InChI=1S/C24H35N5O4/c1-18-13-29(19(2)16-30)23(31)10-7-11-28-14-21(25-26-28)17-33-22(18)15-27(3)24(32)12-20-8-5-4-6-9-20/h4-6,8-9,14,18-19,22,30H,7,10-13,15-17H2,1-3H3/t18-,19+,22-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)CC3=CC=CC=C3)N=N2)[C@@H](C)CO	457.567	GMDADKPJAYHJFG-XQBPLPMBSA-N		chebi:24995		lincs	LSM-7154;	;formula	C24H35N5O4
chebi:97388				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-1,3-benzodioxole-5-carboxamide		C21H26N2O6	402.442	InChI=1S/C21H26N2O6/c24-12-19-16(22-21(26)14-4-7-17-18(10-14)28-13-27-17)6-5-15(29-19)11-20(25)23-8-2-1-3-9-23/h4-7,10,15-16,19,24H,1-3,8-9,11-13H2,(H,22,26)/t15-,16-,19-/m0/s1	C1CCN(CC1)C(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	ZKMZGYJTUFHVCC-BXWFABGCSA-N				lincs	LSM-8767;	;formula	C21H26N2O6
chebi:92185				2-(2-chlorophenyl)-N-[4-[(3,4-dimethyl-5-isoxazolyl)sulfamoyl]phenyl]-4-quinolinecarboxamide		CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=CC=C5Cl	533.000	InChI=1S/C27H21ClN4O4S/c1-16-17(2)31-36-27(16)32-37(34,35)19-13-11-18(12-14-19)29-26(33)22-15-25(21-8-3-5-9-23(21)28)30-24-10-6-4-7-20(22)24/h3-15,32H,1-2H3,(H,29,33)	UROZAHXMNISVLP-UHFFFAOYSA-N	C27H21ClN4O4S				lincs	LSM-2218;	;formula	C27H21ClN4O4S
chebi:79242				(3R,10R)-3,10-dihydroxyundecanoic acid		C11H22O4	(3R,10R)-3,10-dihydroxyundecanoic acid	InChI=1S/C11H22O4/c1-9(12)6-4-2-3-5-7-10(13)8-11(14)15/h9-10,12-13H,2-8H2,1H3,(H,14,15)/t9-,10-/m1/s1	C[C@@H](O)CCCCCC[C@@H](O)CC(O)=O	LFUQZRNEVMFTCZ-NXEZZACHSA-N	(R,R)-3,10-dihydroxyundecanoic acid	218.29000		chebi:61355	chebi:78954	chebi:59554	chebi:35972		formula	C11H22O4
chebi:6339		chebi:106706		etoricoxib		5-chloro-6'-methyl-3-(p-(methylsulfonyl)phenyl)-2,3'-bipyridine	5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bipyridine	Etoricoxib	L791456	5-chloro-2-(6-methylpyridin-3-yl)-3-(4-(methylsulfonyl)phenyl)pyridine	C18H15ClN2O2S	InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3	Cc1ccc(cn1)-c1ncc(Cl)cc1-c1ccc(cc1)S(C)(=O)=O	etoricoxibum	ETORICOXIB	MNJVRJDLRVPLFE-UHFFFAOYSA-N	etoricoxib	5-Chloro-3-(4-methanesulfonyl-phenyl)-6'-methyl-[2,3']bipyridinyl	358.84200				wikipedia	Etoricoxib;	;lincs	LSM-5650;	;kegg	D03710	C11718;	;formula	358.84200	C18H15ClN2O2S;	;cas	202409-33-4;	;drugbank	DB01628;	;pdbechem	5CH;	;pmid	15239665	15454242	15916445	11327589	14761182
chebi:123604				N-[(2R,3S,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide		350.385	InChI=1S/C18H23FN2O4/c1-2-17(23)21-15-8-7-13(25-16(15)11-22)9-18(24)20-10-12-5-3-4-6-14(12)19/h3-8,13,15-16,22H,2,9-11H2,1H3,(H,20,24)(H,21,23)/t13-,15+,16+/m1/s1	CCC(=O)N[C@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NCC2=CC=CC=C2F	DLMKWWGZUXJMAT-KBMXLJTQSA-N	C18H23FN2O4				lincs	LSM-35046;	;formula	C18H23FN2O4
chebi:836				2'-deoxy-5-hydroxymethyl-CTP		2'-deoxy-5-(hydroxymethyl)cytidine 5'-(tetrahydrogen triphosphate)	2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate	DLHNIFPAUZVLLA-XLPZGREQSA-N	497.18302	InChI=1S/C10H18N3O14P3/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,6-8,14-15H,1,3-4H2,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1	Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1	2'-deoxy-5-hydroxymethylcytidine 5'-triphosphate	C10H18N3O14P3		chebi:37043		kegg	C11039;	;reaxys	23140760;	;formula	C10H18N3O14P3
chebi:87763				alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc		alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc	N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosamine	2370.142	alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc	ZKTKZINYZDEVDD-LXSFFVJVSA-N	C90H148N6O66	N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosamine	O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO[C@@]4(C[C@@H]([C@H]([C@@](O4)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)NC(C)=O)C[C@H]5O[C@H]([C@H]([C@H]([C@@H]5O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO[C@@]9(C[C@@H]([C@H]([C@@](O9)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)NC(C)=O)O)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@@H]%11CO[C@H]%12[C@H]([C@@H]([C@@H]([C@@H](O%12)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O	alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C90H148N6O66/c1-21-47(114)59(126)64(131)81(144-21)140-18-40-71(55(122)43(77(135)145-40)93-24(4)106)154-78-44(94-25(5)107)56(123)70(36(16-103)148-78)157-84-67(134)74(158-86-76(63(130)51(118)33(13-100)147-86)160-80-46(96-27(7)109)58(125)69(35(15-102)150-80)156-83-66(133)61(128)53(120)39(153-83)20-143-90(88(138)139)9-29(111)42(92-23(3)105)73(162-90)49(116)31(113)11-98)54(121)37(151-84)17-141-85-75(62(129)50(117)32(12-99)146-85)159-79-45(95-26(6)108)57(124)68(34(14-101)149-79)155-82-65(132)60(127)52(119)38(152-82)19-142-89(87(136)137)8-28(110)41(91-22(2)104)72(161-89)48(115)30(112)10-97/h21,28-86,97-103,110-135H,8-20H2,1-7H3,(H,91,104)(H,92,105)(H,93,106)(H,94,107)(H,95,108)(H,96,109)(H,136,137)(H,138,139)/t21-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,59+,60-,61-,62-,63-,64-,65+,66+,67-,68+,69+,70+,71+,72+,73+,74-,75-,76-,77+,78-,79-,80-,81+,82-,83-,84-,85-,86+,89+,90+/m0/s1	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose	Neu5Aca2-6Galb1-4GlcNAcb1-2Mana1-6(Neu5Aca2-6Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4(Fuca1-6)GlcNAcb				pmid	25568069;	;formula	C90H148N6O66
chebi:77121				1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol)		NJBICDZLLUNWQC-WYRVCTHCSA-N	C36H69O10P	692.90080	InChI=1S/C36H69O10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-19-12-10-8-6-4-2/h15-16,33-34,37-38H,3-14,17-32H2,1-2H3,(H,41,42)/b16-15-/t33-,34+/m0/s1	1-(9Z-octadecenoyl)-2-dodecanoyl-glycero-3-phospho-(1'-sn-glycerol)	(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-(dodecanoyloxy)propyl (9Z)-octadec-9-enoate	CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP(O)(=O)OC[C@@H](O)CO	1-(9Z)-octadecenoyl-2-dodecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	PG(18:1(9Z)/12:0)		chebi:64961	chebi:87659		formula	C36H69O10P;	;lipid_maps_instance	LMGP04010322
chebi:70846				N-acyl-15-methylhexadecasphing-4-enine		C18H34NO3R	N-acyl-15-methylhexadecasphing-4-enine	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC([*])=O		chebi:17761		formula	C18H34NO3R
chebi:33591				pentaborane(9)		XPIBKKWNZBDJNI-UHFFFAOYSA-N	[H][B]123[B]456([H])[H][B]141([H])[H][B]211([H])[H][B]351([H])[H]6	pentaborane	63.12646	pentaboron nonahydride	nido-pentaborane(9)	InChI=1S/B5H9/c6-2-1-3(2,6)5(1,8-3)4(1,2,7-2)9-5/h1-5H	pentaborane(9)	2,3:2,5:3,4:4,5-tetra-muH-nido-pentaborane(9)	nonahydropentaborane	(2,3-muH),(2,5-muH),(3,4-muH),(4,5-muH)-nido-pentaborane(9)	B5H9				cas	19624-22-7;	;gmelin	26757;	;formula	B5H9
chebi:33472				diphosphorus		FOBPTJZYDGNHLR-UHFFFAOYSA-N	P2	61.94752	P#P	phosphorus dimer	diphosphyne	InChI=1S/P2/c1-2	diphosphorus		chebi:33475		cas	12185-09-0;	;gmelin	1400241;	;formula	P2
chebi:30839		chebi:25719	chebi:14698		orotate		PXQPEWDEAKTCGB-UHFFFAOYSA-M	155.08830	InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1	orotate	C5H3N2O4	2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate	[O-]C(=O)c1cc(=O)[nH]c(=O)[nH]1		chebi:38316		beilstein	3651747;	;cas	73-97-2;	;gmelin	464718;	;formula	C5H3N2O4
chebi:12875				trans-2-coumarate		Oc1ccccc1\\C=C\\C([O-])=O	(2E)-3-(2-hydroxyphenyl)acrylate	InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5+	(2E)-3-(2-hydroxyphenyl)prop-2-enoate	163.15008	C9H7O3	PMOWTIHVNWZYFI-AATRIKPKSA-M		chebi:11594		gmelin	1342074;	;formula	C9H7O3
chebi:101808				2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]-N-(4-phenylphenyl)acetamide		459.538	C27H29N3O4	InChI=1S/C27H29N3O4/c31-18-25-24(30-26(32)15-19-5-4-14-28-17-19)13-12-23(34-25)16-27(33)29-22-10-8-21(9-11-22)20-6-2-1-3-7-20/h1-11,14,17,23-25,31H,12-13,15-16,18H2,(H,29,33)(H,30,32)/t23-,24+,25+/m1/s1	C1C[C@@H]([C@@H](O[C@H]1CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3)CO)NC(=O)CC4=CN=CC=C4	JZSLTRUJUOZFGD-DSITVLBTSA-N				lincs	LSM-13170;	;formula	C27H29N3O4
chebi:68560				UDP-N-acetyl-6-(alpha-D-galactose-1-phosphonato)-alpha-D-glucosamine(3-)		PQKQKKAIMXCPIL-ABYJQTRASA-K	846.45040	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	C23H35N3O25P3	UDP-N-acetyl-6-(alpha-D-galactose-1-phospho)-alpha-D-glucosamine	UDP-GlcNAc-P-Gal	InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/p-3/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21-,22-/m1/s1				pmid	6130977;	;formula	C23H35N3O25P3
chebi:59126				sulfanylbenzoic acid		mercaptobenzoic acids	mercaptobenzoic acid	sulfanylbenzoic acids		chebi:82711	chebi:22723		formula	
chebi:97657				LSM-9036		CN1[C@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)F)[C@@H]1[C@@H]([C@H]2CO)C(=O)NC5CCC5	JCKMTOKPWGTWPB-MJUUVYJYSA-N	InChI=1S/C23H26FN3O3/c1-26-19-11-27-18(10-9-16(23(27)30)13-5-7-14(24)8-6-13)21(26)20(17(19)12-28)22(29)25-15-3-2-4-15/h5-10,15,17,19-21,28H,2-4,11-12H2,1H3,(H,25,29)/t17-,19-,20+,21+/m0/s1	C23H26FN3O3	411.470				lincs	LSM-9036;	;formula	C23H26FN3O3
chebi:82927				1-palmitoyl-2-linoleoyl-sn-glycerol		1-hexadecanoyl-2-(9Z,12Z)-octadecadienoyl-sn-glycerol	DAG(34:2)	DG(16:0/18:2/0:0)	DG(16:0/18:2(9Z,12Z)/0:0)	592.93280	DG(34:2)	DG(16:0/18:2omega6)	(2S)-3-(hexadecanoyloxy)-1-hydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate	InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38H,3-10,12,14-16,19-34H2,1-2H3/b13-11-,18-17-/t35-/m0/s1	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	DAG(16:0/18:2n6)	Diacylglycerol(16:0/18:2n6)	DG(16:0/18:2)	C37H68O5	1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycerol	DAG(16:0/18:2)	Diacylglycerol(34:2)	Diacylglycerol(16:0/18:2)	Diacylglycerol(16:0/18:2omega6)	DG(16:0/18:2n6)	DAG(16:0/18:2omega6)	SVXWJFFKLMLOHO-YAIZGCQRSA-N		chebi:17815		hmdb	HMDB07103;	;reaxys	8603526;	;pmid	20231281;	;formula	C37H68O5;	;lipid_maps_instance	LMGL02010027
chebi:38887				pyridalyl		C18H14Cl4F3NO3	InChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2	pyridalyl	491.11471	AEHJMNVBLRLZKK-UHFFFAOYSA-N	FC(F)(F)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1	2-(3-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}propoxy)-5-(trifluoromethyl)pyridine		chebi:23697		cas	179101-81-6;	;kegg	C18484;	;formula	C18H14Cl4F3NO3
chebi:76225		chebi:84477		1-alkyl-3-acylglycerol		C4H6O4R2	118.08800	1-acyl-3-alkylglycerols	OC(CO[*])COC([*])=O	1-alkyl-3-acylglycerols	1-O-alkyl-3-acylglycerol	1-acyl-3-alkylglycerol		chebi:24353	chebi:17408		formula	C4H6O4R2
chebi:110081				(2S)-2-[(4S,5R)-8-(1-cyclopentenyl)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C26H40N2O5S/c1-19-15-28(20(2)18-29)34(30,31)26-9-8-23(22-6-4-5-7-22)14-24(26)33-25(19)17-27(3)16-21-10-12-32-13-11-21/h6,8-9,14,19-21,25,29H,4-5,7,10-13,15-18H2,1-3H3/t19-,20-,25-/m0/s1	C26H40N2O5S	492.673	WLSSZJWPMNLWIC-RLSLOFABSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)CC4CCOCC4)[C@@H](C)CO		chebi:35618		lincs	LSM-21508;	;formula	C26H40N2O5S
chebi:5096				Flossonol		InChI=1S/C13H16O3/c1-7-4-10-9(6-12(7)16-3)11(14)5-8(2)13(10)15/h4,6,8,11,14H,5H2,1-3H3/t8-,11+/m1/s1	COc1cc2[C@@H](O)C[C@@H](C)C(=O)c2cc1C	UCEGSXPHVOXHBN-KCJUWKMLSA-N	220.265	C13H16O3	Flossonol				cas	112936-00-2;	;kegg	C09928;	;knapsack	C00002990;	;formula	C13H16O3
chebi:79258				bhos#16		3R-hydroxy-10-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-decanoic acid	(3R)-10-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxycapric acid	C[C@@H]1O[C@@H](OCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O	ICHNWKCNPXYDRV-UTHRFFRBSA-N	(3R)-10-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxydecanoic acid	InChI=1S/C16H30O7/c1-11-13(18)10-14(19)16(23-11)22-8-6-4-2-3-5-7-12(17)9-15(20)21/h11-14,16-19H,2-10H2,1H3,(H,20,21)/t11-,12+,13+,14+,16+/m0/s1	334.40520	C16H30O7		chebi:61355	chebi:25384		cas	1355682-73-3;	;smid	bhos%2316%0D;	;reaxys	22233411;	;formula	C16H30O7;	;pmid	22239548
chebi:114658				3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole		CCWFGRSYZMQDGC-UHFFFAOYSA-N	C17H11FN4O2S	354.360	C1C(OC2=CC=CC=C2O1)C3=NN=C4N3N=C(S4)C5=CC=C(C=C5)F	InChI=1S/C17H11FN4O2S/c18-11-7-5-10(6-8-11)16-21-22-15(19-20-17(22)25-16)14-9-23-12-3-1-2-4-13(12)24-14/h1-8,14H,9H2				lincs	LSM-26120;	;formula	C17H11FN4O2S
chebi:121634				N-[[(6-methyl-2-pyridinyl)amino]-sulfanylidenemethyl]-4-phenylbenzamide		CC1=NC(=CC=C1)NC(=S)NC(=O)C2=CC=C(C=C2)C3=CC=CC=C3	InChI=1S/C20H17N3OS/c1-14-6-5-9-18(21-14)22-20(25)23-19(24)17-12-10-16(11-13-17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,21,22,23,24,25)	MBDKMTNWROYAPG-UHFFFAOYSA-N	347.435	C20H17N3OS				lincs	LSM-33077;	;formula	C20H17N3OS
chebi:115399				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C27H41N3O5	KLLGWSLDFNRCLI-RRQZXNHTSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCOCC4	487.633	InChI=1S/C27H41N3O5/c1-18-14-30(15-20-9-11-34-12-10-20)19(2)17-35-24-13-22(28-26(31)21-5-6-21)7-8-23(24)27(32)29(3)16-25(18)33-4/h7-8,13,18-21,25H,5-6,9-12,14-17H2,1-4H3,(H,28,31)/t18-,19-,25+/m1/s1		chebi:24995		lincs	LSM-26856;	;formula	C27H41N3O5
chebi:55461				methylhexahydrophthalic anhydride		hexahydromethyl-1,3-isobenzofurandione	C9H12O3	MHHPA	CC12CCCCC1C(=O)OC2=O	methyl-1,2-cyclohexanedicarboxylic anhydride	168.18980	InChI=1S/C9H12O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h6H,2-5H2,1H3	VYKXQOYUCMREIS-UHFFFAOYSA-N	3a-methylhexahydro-2-benzofuran-1,3-dione				cas	25550-51-0;	;patent	JP2004010535;	;pmid	11926513	9034685	9253641	1789402	12934723	15054537	11758999	9686874	9348723	11409596	10617215	11253036	19772480	9878586;	;formula	C9H12O3;	;reaxys	147628
chebi:100995				LSM-12368		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)C5=CC=CC=C5N2C)[C@@H](C)CO	C33H37FN4O4	HIWUQZOVKTUVHW-IHMCZWCLSA-N	572.671	InChI=1S/C33H37FN4O4/c1-21-17-38(22(2)19-39)32(40)31-30(27-11-7-8-12-28(27)37(31)4)26-10-6-5-9-23(26)20-42-29(21)18-36(3)33(41)35-25-15-13-24(34)14-16-25/h5-16,21-22,29,39H,17-20H2,1-4H3,(H,35,41)/t21-,22-,29+/m0/s1		chebi:46867		lincs	LSM-12368;	;formula	C33H37FN4O4
chebi:33155				heptaphene		378.46392	C30H18	c1ccc2cc3cc4c(ccc5cc6cc7ccccc7cc6cc45)cc3cc2c1	heptaphene	InChI=1S/C30H18/c1-3-7-21-13-27-17-29-23(15-25(27)11-19(21)5-1)9-10-24-16-26-12-20-6-2-4-8-22(20)14-28(26)18-30(24)29/h1-18H	ACJRMEVDTSKFDP-UHFFFAOYSA-N				cas	222-75-3;	;beilstein	2295588;	;formula	C30H18
chebi:34590				bromobutide		WZDDLAZXUYIVMU-UHFFFAOYSA-N	2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide	(RS)-2-Bromo-N-(alpha,alpha-dimethylbenzyl)-3,3-dimethylbutyramide	S-4347	S 47 (pesticide)	CC(C)(C)C(Br)C(=O)NC(C)(C)c1ccccc1	2-Bromo-3,3-dimethyl-N-(1-methyl-1-phenylethyl)butanamide	2-Bromo-3,3-dimethyl-N-N-(alpha-alpha-dimethylbenzyl)butyramide	Bromobutide	312.24500	C15H22BrNO	InChI=1S/C15H22BrNO/c1-14(2,3)12(16)13(18)17-15(4,5)11-9-7-6-8-10-11/h6-10,12H,1-5H3,(H,17,18)	Sumiherb		chebi:29347		beilstein	6861914;	;cas	74712-19-9;	;kegg	C14568;	;formula	C15H22BrNO
chebi:58112				cetraxate zwitterion		3-[4-({[trans-4-(azaniumylmethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoate	305.36880	[NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC([O-])=O)cc1	InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/t13-,14-	FHRSHSOEWXUORL-HDJSIYSDSA-N	C17H23NO4				formula	C17H23NO4
chebi:141				(1-Ribosylimidazole)-4-acetate		(1-Ribosylimidazole)-4-acetate	O1[C@@H](N2C=C(N=C2)CC(=O)O)[C@H](O)[C@H](O)[C@H]1CO	InChI=1S/C10H14N2O6/c13-3-6-8(16)9(17)10(18-6)12-2-5(11-4-12)1-7(14)15/h2,4,6,8-10,13,16-17H,1,3H2,(H,14,15)/t6-,8-,9-,10-/m1/s1	ribosylimidazole acetic acid	258.228	4-(carboxymethyl)-1-beta-D-ribofuranosyl-1H-imidazole	AHPWEWASPTZMEK-PEBGCTIMSA-N	C10H14N2O6				kegg	C05131;	;chemspider	389469;	;formula	C10H14N2O6
chebi:128971				LSM-40523		C24H32N2O3	InChI=1S/C24H32N2O3/c1-3-4-16-7-9-18(10-8-16)23-20(14-25(2)22(28)13-17-5-6-17)26(21(23)15-27)24(29)19-11-12-19/h3-4,7-10,17,19-21,23,27H,5-6,11-15H2,1-2H3/t20-,21+,23-/m0/s1	YSSXVWIIEMOJRT-XJUOHMSHSA-N	CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2CO)C(=O)C3CC3)CN(C)C(=O)CC4CC4	396.523				lincs	LSM-40523;	;formula	C24H32N2O3
chebi:48300				D-threitol		122.11980	D-threitol	(2R,3R)-butane-1,2,3,4-tetrol	OC[C@@H](O)[C@H](O)CO	C4H10O4	D-threo-tetritol	UNXHWFMMPAWVPI-QWWZWVQMSA-N	InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1		chebi:26981		wikipedia	Threitol;	;pdbechem	DTL;	;kegg	C16884;	;formula	C4H10O4;	;cas	2418-52-2	7493-90-5;	;metacyc	CPD-12825;	;reaxys	1719752;	;beilstein	5725952	1719752;	;hmdb	HMDB04136;	;gmelin	1782960;	;drugbank	DB03278;	;pmid	908147	5855592	6368527	16901854	17577890	1596913	16748290	22735334	18863753	17979222
chebi:85872				alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->3)-beta-D-GlcpNAc6S		6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-O-sulfo-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose	Fucalpha1-2(6S)Galbeta1-3(6S)GlcNAcbeta	InChI=1S/C20H35NO21S2/c1-5-10(23)13(26)15(28)19(38-5)42-17-14(27)11(24)7(3-36-43(30,31)32)40-20(17)41-16-9(21-6(2)22)18(29)39-8(12(16)25)4-37-44(33,34)35/h5,7-20,23-29H,3-4H2,1-2H3,(H,21,22)(H,30,31,32)(H,33,34,35)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1	C20H35NO21S2	689.61600	ZMLAKOICVIZFDJ-QVPNGJTFSA-N	alpha-L-fucosyl-(1->2)-6-O-sulfo-beta-D-galactosyl-(1->3)-N-acetyl-6-O-sulfo-beta-D-glucosamine	Fuca1-2(6S)Galb1-3(6S)GlcNAcb	alpha-L-fucopyranosyl-(1->2)-6-O-sulfo-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O		chebi:37909		pmid	25568069;	;formula	C20H35NO21S2
chebi:97915				2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide		C29H38N4O6S	CJRLOTNMWBMMLN-BBVWWWHTSA-N	570.702	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)NCCCN5CCOCC5	InChI=1S/C29H38N4O6S/c1-32-24-7-6-21(17-27(34)30-9-3-10-33-11-13-37-14-12-33)39-26(24)19-38-25-8-5-20(16-23(25)29(32)36)31-28(35)18-22-4-2-15-40-22/h2,4-5,8,15-16,21,24,26H,3,6-7,9-14,17-19H2,1H3,(H,30,34)(H,31,35)/t21-,24+,26+/m0/s1				lincs	LSM-9294;	;formula	C29H38N4O6S
chebi:71221				feruloylacetyl-CoA(4-)		feruloylacetyl-CoA	COc1cc(C=CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)ccc1O	feruloylacetyl-coenzyme A(4-)	InChI=1S/C33H46N7O20P3S/c1-33(2,28(46)31(47)36-9-8-23(43)35-10-11-64-24(44)13-19(41)6-4-18-5-7-20(42)21(12-18)55-3)15-57-63(53,54)60-62(51,52)56-14-22-27(59-61(48,49)50)26(45)32(58-22)40-17-39-25-29(34)37-16-38-30(25)40/h4-7,12,16-17,22,26-28,32,42,45-46H,8-11,13-15H2,1-3H3,(H,35,43)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-4/t22-,26-,27-,28?,32-/m1/s1	feruloyl-diketide-coenzyme A(4-)	KBVPPTKWCRMUEW-IIZVUBDFSA-J	C33H42N7O20P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	981.70800	feruloyl-diketide-CoA (4-)		chebi:58342		pmid	19258320;	;formula	C33H42N7O20P3S;	;metacyc	CPD-12180
chebi:16183		chebi:6811	chebi:25220	chebi:14585		methane		CH4	tetrahydridocarbon	VNWKTOKETHGBQD-UHFFFAOYSA-N	InChI=1S/CH4/h1H4	Methane	Methan	metano	methane	16.04246	[H]C([H])([H])[H]	methyl hydride	marsh gas		chebi:18310		wikipedia	Methane;	;um-bbd_compid	c0095;	;pdbechem	CH3;	;kegg	C01438;	;formula	CH4;	;beilstein	1718732;	;patent	FR994032	US2583090;	;metacyc	CH4;	;pmid	23742231	23353606	23397538	17791569	23104415	24259373	24132456	23739479	23756351	24161402	23718889	23376302;	;cas	74-82-8;	;hmdb	HMDB02714;	;gmelin	59;	;reaxys	1718732
chebi:39396				(Z)-(1R)-trans-tefluthrin		InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-/t8-,10+/m1/s1	418.73338	ZFHGXWPMULPQSE-OVGMLNDJSA-N	Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](\\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F	2,3,5,6-tetrafluoro-4-methylbenzyl (1R,3S)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate	C17H14ClF7O2		chebi:50351		formula	C17H14ClF7O2
chebi:84394				1-palmitoyl-2-palmitoleoyl-sn-glycerol		566.89550	DG(16:0/16:1/0:0)	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\\C=C/CCCCCC	InChI=1S/C35H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,33,36H,3-13,15,17-32H2,1-2H3/b16-14-/t33-/m0/s1	C35H66O5	DG(16:0/16:1(9Z)/0:0)[iso2]	ADLOEVQMJKYKSR-YAIMUBSCSA-N	(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (9Z)-hexadec-9-enoate	1-hexadecanoyl-2-(9Z-hexadecenoyl)-sn-glycerol		chebi:17815		formula	C35H66O5;	;lipid_maps_instance	LMGL02010010
chebi:24544				hexadecanoyl-CoA		hexadecanoyl-CoAs		chebi:33184	chebi:85348		
chebi:84502				4-hydroxy-3-all-trans-nonaprenylbenzoate		4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzoate	750.16650	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(ccc1O)C([O-])=O	4-hydroxy-3-all-trans-nonaprenylbenzoate	InChI=1S/C52H78O3/c1-40(2)19-11-20-41(3)21-12-22-42(4)23-13-24-43(5)25-14-26-44(6)27-15-28-45(7)29-16-30-46(8)31-17-32-47(9)33-18-34-48(10)35-36-49-39-50(52(54)55)37-38-51(49)53/h19,21,23,25,27,29,31,33,35,37-39,53H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,54,55)/p-1/b41-21+,42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+	YKKKMRBEPIZPBH-XWEAJCOCSA-M	C52H77O3		chebi:24675		metacyc	NONAPRENYL-4-HYDROXYBENZOATE;	;formula	C52H77O3
chebi:108104				5-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c][1]benzopyran-1-yl)oxymethyl]-2-furancarboxylic acid methyl ester		MKKXFJVEZIBZJT-UHFFFAOYSA-N	368.381	CC1=CC2=C(C3=C(CCCC3)C(=O)O2)C(=C1)OCC4=CC=C(O4)C(=O)OC	InChI=1S/C21H20O6/c1-12-9-17(25-11-13-7-8-16(26-13)21(23)24-2)19-14-5-3-4-6-15(14)20(22)27-18(19)10-12/h7-10H,3-6,11H2,1-2H3	C21H20O6				lincs	LSM-19481;	;formula	C21H20O6
chebi:120755				1-ethyl-3-[(1-oxo-2,2-diphenylethyl)amino]thiourea		CCNC(=S)NNC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2	InChI=1S/C17H19N3OS/c1-2-18-17(22)20-19-16(21)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3,(H,19,21)(H2,18,20,22)	QXYXJIFTKRIAAK-UHFFFAOYSA-N	313.419	C17H19N3OS				lincs	LSM-32197;	;formula	C17H19N3OS
chebi:90831				YSPFHKWFPSMH		JNNGSZMLUKSLCX-NTFSKXSTSA-N	Tyr-Ser-Pro-Phe-His-Lys-Trp-Phe-Pro-Ser-Met-His	InChI=1S/C77H98N18O16S/c1-112-31-27-56(68(101)91-61(77(110)111)37-50-40-81-44-84-50)86-72(105)62(41-96)92-74(107)65-22-12-29-94(65)75(108)60(34-46-16-6-3-7-17-46)90-70(103)58(35-48-38-82-54-19-9-8-18-52(48)54)87-67(100)55(20-10-11-28-78)85-71(104)59(36-49-39-80-43-83-49)88-69(102)57(33-45-14-4-2-5-15-45)89-73(106)64-21-13-30-95(64)76(109)63(42-97)93-66(99)53(79)32-47-23-25-51(98)26-24-47/h2-9,14-19,23-26,38-40,43-44,53,55-65,82,96-98H,10-13,20-22,27-37,41-42,78-79H2,1H3,(H,80,83)(H,81,84)(H,85,104)(H,86,105)(H,87,100)(H,88,102)(H,89,106)(H,90,103)(H,91,101)(H,92,107)(H,93,99)(H,110,111)/t53-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1	L-tyrosyl-L-seryl-L-prolyl-L-phenylalanyl-L-histidyl-L-lysyl-L-tryptophyl-L-phenylalanyl-L-prolyl-L-seryl-L-methionyl-L-histidine	C=1C=CC(=CC1)C[C@@H](C(N2[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)O)CC=3N=CNC3)=O)CCSC)=O)CO)CCC2)=O)NC([C@H](CC4=CNC5=C4C=CC=C5)NC([C@@H](NC([C@H](CC6=CNC=N6)NC([C@H](CC7=CC=CC=C7)NC(=O)[C@H]8N(C([C@@H](NC([C@H](CC9=CC=C(C=C9)O)N)=O)CO)=O)CCC8)=O)=O)CCCCN)=O)=O	1563.782	L-Tyr-L-Ser-L-Pro-L-Phe-L-His-L-Lys-L-Trp-L-Phe-L-Pro-L-Ser-L-Met-L-His	C77H98N18O16S		chebi:15841		pmid	26405107;	;formula	C77H98N18O16S
chebi:83611				(R)-fenticonazole(1+)		456.40700	C24H21Cl2N2OS	(R)-fenticonazole cation	[H+].Clc1ccc([C@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1	ZCJYUTQZBAIHBS-DEOSSOPVSA-O	InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2/p+1/t24-/m0/s1				formula	C24H21Cl2N2OS
chebi:120815				3-(3-hydroxypropylamino)-7-methyl-1-(pentylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile		331.456	BTXROBZDLNQXQQ-UHFFFAOYSA-N	InChI=1S/C18H29N5O/c1-3-4-5-8-20-18-16-13-23(2)10-7-14(16)15(12-19)17(22-18)21-9-6-11-24/h24H,3-11,13H2,1-2H3,(H2,20,21,22)	CCCCCNC1=C2CN(CCC2=C(C(=N1)NCCCO)C#N)C	C18H29N5O				lincs	LSM-32258;	;formula	C18H29N5O
chebi:110898				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		605.788	InChI=1S/C31H47N3O7S/c1-22-18-34(23(2)21-35)31(36)28-17-26(32-42(6,37)38)12-15-29(28)41-24(3)9-7-8-16-40-30(22)20-33(4)19-25-10-13-27(39-5)14-11-25/h10-15,17,22-24,30,32,35H,7-9,16,18-21H2,1-6H3/t22-,23-,24+,30-/m1/s1	XIVCQDXGZVVHDO-HTWFIQDWSA-N	C31H47N3O7S	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-22342;	;formula	C31H47N3O7S
chebi:80230				Potassium 2,6-dihydroxytriazinecarboxylate		Oteracil potassium	InChI=1S/C4H3N3O4.K/c8-2(9)1-5-3(10)7-4(11)6-1;/h(H,8,9)(H2,5,6,7,10,11);/q;+1/p-1	195.17470	C4H2KN3O4	[K+].[O-]C(=O)c1nc(=O)[nH]c(=O)[nH]1	IAPCTXZQXAVYNG-UHFFFAOYSA-M	Potassium oxonate				cas	2207-75-2;	;kegg	C15997;	;formula	C4H2KN3O4
chebi:29198				phosphinate		H2O2P	ACVYVLVWPXVTIT-UHFFFAOYSA-M	hypophosphite	[H]P([H])([O-])=O	PH2O2(-)	phosphinate	64.98844	[PH2O2](-)	InChI=1S/H3O2P/c1-3-2/h3H2,(H,1,2)/p-1	dihydridodioxidophosphate(1-)	dihydridodioxophosphate(1-)				wikipedia	Hypophosphite;	;gmelin	1070;	;metacyc	CPD-27;	;formula	H2O2P
chebi:125399				1-(3-ethoxy-4-hydroxyphenyl)ethane-1,2-diol		InChI=1S/C10H14O4/c1-2-14-10-5-7(9(13)6-11)3-4-8(10)12/h3-5,9,11-13H,2,6H2,1H3	198.216	PFAULTZUGAWNOG-UHFFFAOYSA-N	CCOC1=C(C=CC(=C1)C(CO)O)O	C10H14O4		chebi:35618		lincs	LSM-36884;	;formula	C10H14O4
chebi:96130				N-[[(2R,3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		KFBFJFZZVCOITQ-GJYPPUQNSA-N	447.526	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)(C)O)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO	C23H33N3O6	InChI=1S/C23H33N3O6/c1-15-11-26(16(2)13-27)22(29)18-9-17(7-8-23(3,4)30)10-24-21(18)32-19(15)12-25(5)20(28)14-31-6/h9-10,15-16,19,27,30H,11-14H2,1-6H3/t15-,16+,19+/m1/s1		chebi:35618		lincs	LSM-7509;	;formula	C23H33N3O6
chebi:70290				Altechromone A		C11H10O3	Cc1cc(O)c2c(c1)oc(C)cc2=O	190.19530	InChI=1S/C11H10O3/c1-6-3-8(12)11-9(13)5-7(2)14-10(11)4-6/h3-5,12H,1-2H3	CQQPWPMDQBZIRH-UHFFFAOYSA-N	5-Hydroxy-2,7-dimethylchromone				pmid	21082806;	;formula	C11H10O3
chebi:101894				LSM-13255		434.528	C26H30N2O4	InChI=1S/C26H30N2O4/c29-16-20-22-15-28-21(12-11-19(25(28)30)18-9-5-2-6-10-18)24(23(20)26(31)32)27(22)14-13-17-7-3-1-4-8-17/h1,3-4,7-9,11-12,20,22-24,29H,2,5-6,10,13-16H2,(H,31,32)/t20-,22-,23+,24+/m0/s1	BMAHPQVXADCICS-IQFVJIFQSA-N	C1CCC(=CC1)C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4CCC5=CC=CC=C5)CN3C2=O)CO)C(=O)O		chebi:32877		lincs	LSM-13255;	;formula	C26H30N2O4
chebi:32550				L-lysinate		145.17970	L-lysine anion	InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1/t5-/m0/s1	NCCCC[C@H](N)C([O-])=O	KDXKERNSBIXSRK-YFKPBYRVSA-M	(2S)-2,6-diaminohexanoate	C6H13N2O2	L-lysinate		chebi:59814	chebi:32563		beilstein	4383108;	;gmelin	327969;	;reaxys	4383108;	;formula	C6H13N2O2
chebi:129409				(6S,7R,8R)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		393.275	UUBPIIFPPMSEHX-HLLBOEOZSA-N	InChI=1S/C18H21BrN2O3/c19-13-6-4-11(5-7-13)17-14-8-20(18(24)12-2-1-3-12)9-16(23)21(14)15(17)10-22/h4-7,12,14-15,17,22H,1-3,8-10H2/t14-,15+,17-/m1/s1	C18H21BrN2O3	C1CC(C1)C(=O)N2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br				lincs	LSM-40960;	;formula	C18H21BrN2O3
chebi:69590				11alpha,12alpha-epoxy-3beta,23-dihydroxy-30-nor-olean-20(29)-en-28,13beta-olide		470.64080	[H][C@@]12O[C@]1([H])[C@]13OC(=O)[C@@]4(CCC(=C)C[C@@]14[H])CC[C@@]3(C)[C@]1(C)CC[C@@]3([H])[C@](C)(CO)[C@@H](O)CC[C@]3(C)[C@@]21[H]	InChI=1S/C29H42O5/c1-16-6-11-28-13-12-27(5)26(4)10-7-17-24(2,9-8-19(31)25(17,3)15-30)21(26)20-22(33-20)29(27,18(28)14-16)34-23(28)32/h17-22,30-31H,1,6-15H2,2-5H3/t17-,18-,19+,20+,21-,22+,24+,25+,26-,27+,28+,29-/m1/s1	WYALGIWVJKDMAS-FJHCYMANSA-N	C29H42O5		chebi:37581		pmid	21954959;	;formula	C29H42O5
chebi:87295				diethyl 2-hydroxypentanedioate		diethyl 2-hydroxyglutarate	2-hydroxyglutaric acid diethyl ester	204.22030	InChI=1S/C9H16O5/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h7,10H,3-6H2,1-2H3	DYLHSDCNOUDICA-UHFFFAOYSA-N	CCOC(=O)CCC(O)C(=O)OCC	diethyl 2-hydroxypentanedioate	C9H16O5				reaxys	1726673;	;formula	C9H16O5
chebi:128011				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide		C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC=C(C=C3)C(F)(F)F)O)O[C@@H]1CC(=O)NCCC4=CC=CC=C4	C27H33F3N2O4	506.558	XXGNHNVGQFEGME-RCTAOEEJSA-N	InChI=1S/C27H33F3N2O4/c28-27(29,30)21-8-6-20(7-9-21)15-32-16-22(33)17-35-18-25-24(32)11-10-23(36-25)14-26(34)31-13-12-19-4-2-1-3-5-19/h1-9,22-25,33H,10-18H2,(H,31,34)/t22-,23+,24-,25+/m1/s1				lincs	LSM-39567;	;formula	C27H33F3N2O4
chebi:105512				N-(3-methoxyphenyl)-2-(2-pyridinylthio)acetamide		274.340	COC1=CC=CC(=C1)NC(=O)CSC2=CC=CC=N2	C14H14N2O2S	InChI=1S/C14H14N2O2S/c1-18-12-6-4-5-11(9-12)16-13(17)10-19-14-7-2-3-8-15-14/h2-9H,10H2,1H3,(H,16,17)	MFTVFXPJYXZUGK-UHFFFAOYSA-N		chebi:13248		lincs	LSM-16875;	;formula	C14H14N2O2S
chebi:29301				deuteride		D	D(-)	KLGZELKXQMTEMM-OUBTZVSYSA-N	2.01410	InChI=1S/H/q-1/i1+1	deuteride	d(+)(e(-))2	[2H-]	Deuterium anion	(2)H(-)		chebi:29239		cas	14452-69-8;	;formula	D
chebi:107505				1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol		XCWJBJOPHSVLGU-UHFFFAOYSA-N	InChI=1S/C10H9Cl2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6,10,16H,4H2	C10H9Cl2N3O	258.104	C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)O		chebi:23697		lincs	LSM-18860;	;formula	C10H9Cl2N3O
chebi:66535				surugapyrrole B		C8H10N2O4	InChI=1S/C8H10N2O4/c11-7(12)3-4-9-8(13)6-2-1-5-10(6)14/h1-2,5,14H,3-4H2,(H,9,13)(H,11,12)	3-{[(1-hydroxy-1H-pyrrol-2-yl)carbonyl]amino}propanoic acid	198.17600	SYKRZHVRQXPZOX-UHFFFAOYSA-N	N-[(1-hydroxy-1H-pyrrol-2-yl)carbonyl]-beta-alanine	OC(=O)CCNC(=O)c1cccn1O		chebi:25384	chebi:48611		reaxys	19111079;	;formula	C8H10N2O4;	;pmid	19129624
chebi:63026				alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-OEt		Galalpha1-4Galbeta1-4GlcNAcbeta-OEt	ethyl alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranoside	ethyl alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminide	CILUQAXPWNXAQT-BBFYYQRMSA-N	InChI=1S/C22H39NO16/c1-3-34-20-11(23-7(2)27)13(29)18(9(5-25)36-20)38-22-17(33)15(31)19(10(6-26)37-22)39-21-16(32)14(30)12(28)8(4-24)35-21/h8-22,24-26,28-33H,3-6H2,1-2H3,(H,23,27)/t8-,9-,10-,11-,12+,13-,14+,15-,16-,17-,18-,19+,20-,21-,22+/m1/s1	alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-OEt	C22H39NO16	CCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O	573.54220				pmid	2456994;	;formula	C22H39NO16;	;reaxys	5684153
chebi:45773				streptolydigin		600.69980	InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35-36H,10-11,15H2,1-7H3,(H,33,38)/b9-8+,16-14+,25-22+/t17-,18+,19+,20+,21+,23-,24+,26+,28-,31-,32-/m1/s1	C32H44N2O9	NSC 3360	Antibiotic D-45	CNC(=O)[C@@H](C)[C@@H]1N([C@@H]2CC[C@H](O)[C@H](C)O2)C(=O)\\C(=C(\\O)/C=C/C(/C)=C/[C@@H](C)[C@H]2O[C@@]3(C)O[C@H](C=C[C@@]33CO3)[C@@H]2C)C1=O	KVTPRMVXYZKLIG-NCAOFHFGSA-N	(2S)-2-{(2S,4E)-4-{(2E,4E,6R)-6-[(1R,2R,5R,6S,7R)-1,6-dimethylspiro[8,9-dioxabicyclo[3.3.1]non-3-ene-2,2'-oxiran]-7-yl]-1-hydroxy-4-methylhepta-2,4-dien-1-ylidene}-1-[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-3,5-dioxopyrrolidin-2-yl}-N-methylpropanamide		chebi:33823	chebi:133131	chebi:29347		wikipedia	Streptolydigin;	;pdbechem	STD;	;formula	C32H44N2O9;	;cas	7229-50-7;	;drugbank	DB04785;	;pmid	24342645	22820841	23591156	23990132	16122422	23494621	16167380;	;reaxys	9977901
chebi:67226				(-)-conduritol B		146.14120	InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4-,5+,6+/m1/s1	(1R,2S,3S,4R)-cyclohex-5-ene-1,2,3,4-tetrol	C6H10O4	O[C@@H]1C=C[C@@H](O)[C@H](O)[C@H]1O	(-)-L-conduritol B	LRUBQXAKGXQBHA-ZXXMMSQZSA-N	(1R,2S,3S,4R)-1,2,3,4,tetrahydroxy-5-cyclohexene		chebi:67218		reaxys	2613487;	;formula	C6H10O4
chebi:73765				TriHOME		trihydroxyoctadecenoic acid	TriHOMEs	trihydroxyoctadecenoic acids		chebi:36326	chebi:131869		formula	
chebi:120452				2-methoxy-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-methoxyphenyl)acetamide		InChI=1S/C21H22N2O5/c1-26-13-20(24)23(18-6-4-5-7-19(18)28-3)12-15-10-14-11-16(27-2)8-9-17(14)22-21(15)25/h4-11H,12-13H2,1-3H3,(H,22,25)	C21H22N2O5	382.411	KCXPKQKLBBJLDC-UHFFFAOYSA-N	COCC(=O)N(CC1=CC2=C(C=CC(=C2)OC)NC1=O)C3=CC=CC=C3OC				lincs	LSM-31895;	;formula	C21H22N2O5
chebi:104508				1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		462.583	InChI=1S/C24H38N4O5/c1-7-11-25-24(31)26-18-9-10-20-19(12-18)23(30)27(5)14-21(32-6)16(3)13-28(22(29)8-2)17(4)15-33-20/h9-10,12,16-17,21H,7-8,11,13-15H2,1-6H3,(H2,25,26,31)/t16-,17-,21-/m0/s1	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC)C	WKMZWDZZZDEYCM-FIKGOQFSSA-N	C24H38N4O5		chebi:24995		lincs	LSM-15872;	;formula	C24H38N4O5
chebi:32370				myristoleate		(Z)-tetradec-9-enoate	CCCC\\C=C/CCCCCCCC([O-])=O	9-tetradecenoate	cis-9-tetradecenoate	(9Z)-tetradecenoate	InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/p-1/b6-5-	(14:1n5)	YWWVWXASSLXJHU-WAYWQWQTSA-M	9Z-tetradecenoate	C14H25O2	225.34710	(9Z)-tetradec-9-enoate	cis-Delta(9)-tetradecenoate		chebi:78896		beilstein	6391251;	;reaxys	6391251;	;formula	C14H25O2
chebi:84065				arachidyl palmitate		eicosyl hexadecanoate	536.95570	Hexadecanoic acid, eicosyl ester	Icosyl palmitate	eicosanyl hexadecanoate	OMQAAHBXTQQRLA-UHFFFAOYSA-N	Palmitic acid, eicosyl ester	CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC	icosyl hexadecanoate	eicosyl palmitate	C36H72O2	InChI=1S/C36H72O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h3-35H2,1-2H3		chebi:25835	chebi:10036		cas	22413-01-0;	;pmid	15070765;	;metacyc	CPD-7799;	;formula	C36H72O2;	;reaxys	1891895
chebi:66111				jaspamide H		695.64300	(4R,7R,10S,13S,15E,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone	[H]C1C[C@H](C)OC(=O)C[C@@H](NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\\C(C)=C\\1)c1ccc(O)cc1	C35H43BrN4O6	InChI=1S/C35H43BrN4O6/c1-20-9-8-10-22(3)46-31(42)19-29(24-13-15-25(41)16-14-24)39-34(44)30(18-27-26-11-6-7-12-28(26)38-32(27)36)40(5)35(45)23(4)37-33(43)21(2)17-20/h6-7,9,11-16,21-23,29-30,38,41H,8,10,17-19H2,1-5H3,(H,37,43)(H,39,44)/b20-9+/t21-,22-,23-,29+,30+/m0/s1	RDBNISBUPIBNGP-RAMWEYKWSA-N		chebi:35213		formula	C35H43BrN4O6
chebi:66734				Periglaucine D		(7beta,8beta,10beta)-8,10-epoxy-7,8-dimethoxy-2,3-[methylenebis(oxy)]-16-propan-2-one-17-methyl-6-oxohasubanan	SOMHCTSZFQAYCX-LUYVKGCYSA-N	429.46300	InChI=1S/C23H27NO7/c1-12(25)5-13-8-21-9-16(26)20(27-3)23(28-4)22(21,24(13)2)10-19(31-23)14-6-17-18(7-15(14)21)30-11-29-17/h6-7,13,19-20H,5,8-11H2,1-4H3/t13-,19-,20-,21-,22-,23-/m0/s1	C23H27NO7	[H][C@@]12C[C@]34N(C)[C@@H](CC(C)=O)C[C@]3(CC(=O)[C@H](OC)[C@]4(OC)O1)c1cc3OCOc3cc21				pmid	18396905;	;formula	C23H27NO7
chebi:23341				cobamides		cobamides		chebi:23390		kegg	C00210;	;formula	
chebi:61366				2-tetradecenoic acid		tetradec-2-enoic acid	IBYFOBGPNPINBU-UHFFFAOYSA-N	omega12-myristoleic acid	C14H26O2	acide 2-tetradecenoique	[H]C(CCCCCCCCCCC)=C([H])C(O)=O	Tetradec-2-ensaeure	C14:1, n-12	2-Tetradecensaeure	226.35500	InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16)	14:1, n-12	acido 2-tetradecanoico		chebi:79020	chebi:36004		cas	39525-69-4;	;reaxys	1769631;	;formula	C14H26O2
chebi:114080				N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@@H](C)CO	YLZPYRGVLPKCNQ-BVFVYWQFSA-N	518.605	InChI=1S/C29H34N4O5/c1-19-16-33(20(2)18-34)29(36)25-13-23(22-7-9-24(37-4)10-8-22)15-31-28(25)38-26(19)17-32(3)27(35)12-21-6-5-11-30-14-21/h5-11,13-15,19-20,26,34H,12,16-18H2,1-4H3/t19-,20+,26-/m1/s1	C29H34N4O5				lincs	LSM-25512;	;formula	C29H34N4O5
chebi:99567				2-[(2R,3S,6S)-3-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		InChI=1S/C24H27N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-11,15,18-19,22,28H,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18-,19+,22+/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	UDMIDSQAUXVXMN-UUIWEUTOSA-N	453.489	C24H27N3O6				lincs	LSM-10946;	;formula	C24H27N3O6
chebi:34217				2,3,3-Triphenylacrylonitrile		OPACMJHTQWVSKW-UHFFFAOYSA-N	Triphenylcyanoethylene	2,3,3-Triphenylacrylonitrile	InChI=1S/C21H15N/c22-16-20(17-10-4-1-5-11-17)21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H	C21H15N	281.351	N#CC(=C(c1ccccc1)c1ccccc1)c1ccccc1				cas	6304-33-2;	;kegg	C14599;	;formula	C21H15N
chebi:82028				Oxine-copper		YXLXNENXOJSQEI-UHFFFAOYSA-L	C18H12CuN2O2	351.84600	InChI=1S/2C9H7NO.Cu/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*1-6,11H;/q;;+2/p-2	Copper 8-hydroxyquinoline	[Cu++].[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12				cas	10380-28-6;	;kegg	C18879;	;formula	C18H12CuN2O2
chebi:21763				N-methylethanolamine		N-Monomethylethanolamine	N-Methyl-2-aminoethanol	Methyl(beta-hydroxyethyl)amine	N-Methyl-2-hydroxyethylamine	N-(2-Hydroxyethyl)methylamine	N-Methylaminoethanol	Methyl(2-hydroxyethyl)amine	Methylethanolamine	C3H9NO	2-Hydroxy-N-methylethylamine	N-Methylmonoethanolamine	Methylethylolamine	N-Methyl-N-(beta-hydroxyethyl)amine	2-N-Monomethylaminoethanol	N-Monomethylaminoethanol	2-Methylaminoethanol	OPKOKAMJFNKNAS-UHFFFAOYSA-N	CNCCO	2-(methylamino)ethanol	75.10970	N-Methyl-N-(2-hydroxyethyl)amine	Monomethylmonoethanolamine	N-Methylethanolamine	Monomethylethanolamine	(2-Hydroxyethyl)methylamine	beta-(Methylamino)ethanol	N-(2-Hydroxyethyl)-N-methylamine	Monomethyl-aminoaethanol	2-(N-Methylamino)ethanol	InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3	Monomethylaminoethanol	N-Methyl-2-ethanolamine		chebi:23981		wikipedia	N-Methylethanolamine;	;cas	109-83-1;	;formula	C3H9NO;	;beilstein	1071196;	;patent	CN101870710	CN101415672	WO2010125179;	;pmid	6049253	5677135	22112405	10930630;	;reaxys	1071196
chebi:29461				10-deoxymethynolide		NZUJVBSYQXETNF-PQWITYJESA-N	C17H28O4	InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1	CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@H]1C	(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyloxacyclododec-9-ene-2,8-dione	296.40180	10-deoxymethynolide		chebi:25106		pdbechem	E4H;	;kegg	C11993;	;formula	C17H28O4;	;lipid_maps_instance	LMPK04000034;	;cas	81644-19-1;	;reaxys	4484068;	;pmid	18548476	17049185	20695498
chebi:90089				(2R)-2-[(1R)-14-\{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl\}-1-hydroxytetradecyl]hexacosanoic acid		KDYIABBZMLDLHA-MYDHLENQSA-N	1152.069	C(CCCCCC1C(C1)CCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCCCC	C79H154O3	(2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoic acid	InChI=1S/C79H154O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-50-54-58-62-66-70-75-74-76(75)71-67-63-59-55-51-49-53-57-61-65-69-73-78(80)77(79(81)82)72-68-64-60-56-52-48-46-44-42-40-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,75-78,80H,3-33,36-74H2,1-2H3,(H,81,82)/b35-34-/t75?,76?,77-,78-/m1/s1		chebi:27208	chebi:24654	chebi:25438		pmid	12055308;	;formula	C79H154O3
chebi:77452				2-deoxystreptamine cation		a 2-deoxystreptamine	[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O[*])[C@@H](O)[C@@H]1O[*]	C6H14N2O3R2				formula	C6H14N2O3R2
chebi:28892		chebi:5274	chebi:36525	chebi:26669		ganglioside		Ganglioside	gangliosides	sialoglycosphingolipids		chebi:17761		wikipedia	Ganglioside;	;formula	;	;kegg	C01808;	;pmid	2088646	16158191;	;lipid_maps_class	LMSP0601
chebi:5570				Guibourtinidol-(4alpha->6)-catechin		O[C@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@@H]1[C@H](O)[C@H](Oc3cc(O)ccc13)c1ccc(O)cc1)c2O	KTNXYFUXAOFFIX-ITWKGUDMSA-N	Guibourtinidol-(4alpha->6)-catechin	InChI=1S/C30H26O10/c31-15-4-1-13(2-5-15)30-28(38)25(17-7-6-16(32)10-23(17)40-30)26-21(35)12-24-18(27(26)37)11-22(36)29(39-24)14-3-8-19(33)20(34)9-14/h1-10,12,22,25,28-38H,11H2/t22-,25+,28-,29+,30+/m0/s1	546.523	C30H26O10				cas	26277-74-7;	;kegg	C10231;	;knapsack	C00009125;	;formula	C30H26O10
chebi:90278				11beta,13-dihydro-8-deoxylactucin 15-oxalate		O(CC1=CC(=O)C2=C(C)CC[C@]3([C@H](C)C(=O)O[C@@]3([C@@]12[H])[H])[H])C(C(=O)O)=O	15-oxalyl-11beta,13-dihydro-8-deoxylactucin	11,13-dihydro-8-deoxylactucin	334.321	C17H18O7	DLXJJCZRGOSZAZ-LMVZTGKYSA-N	{[(3S,3aS,9aS,9bS)-3,6-dimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-9-yl]methoxy}(oxo)acetic acid	InChI=1S/C17H18O7/c1-7-3-4-10-8(2)16(21)24-14(10)13-9(5-11(18)12(7)13)6-23-17(22)15(19)20/h5,8,10,13-14H,3-4,6H2,1-2H3,(H,19,20)/t8-,10-,13-,14-/m0/s1		chebi:37667	chebi:51689	chebi:35871	chebi:36130		formula	C17H18O7
chebi:27874		chebi:20072	chebi:1544		3-hydroxy-3-methylbutyl-CoA		CC(C)(O)CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C26H48N7O17P3S	3-hydroxy-3-methylbutyl coenzyme A	3-hydroxyisovaleryl-coenzyme A	853.66770	3-Hydroxyisopentyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-3-methylbutyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]dihydrogen diphosphate}	WARAAVQLBVQAKL-DJVIHCHSSA-N	InChI=1S/C26H46N7O17P3S/c1-25(2,20(36)23(37)29-7-5-16(34)28-8-10-54-9-6-26(3,4)38)12-47-53(44,45)50-52(42,43)46-11-15-19(49-51(39,40)41)18(35)24(48-15)33-14-32-17-21(27)30-13-31-22(17)33/h13-15,18-20,24,35-36,38H,5-12H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,18-,19-,20+,24-/m1/s1	3-Hydroxyisopentyl coenzyme A	3-hydroxyisovaleryl-CoA		chebi:62204		kegg	C05997;	;formula	C26H48N7O17P3S
chebi:122940				2-[(1S,3S,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide		C23H23F4N3O5	497.440	JNBFYQYHHCPVEU-FPDBKICDSA-N	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC(F)(F)F	InChI=1S/C23H23F4N3O5/c24-16-3-1-2-4-17(16)30-22(33)29-12-5-6-18-14(7-12)15-8-13(34-19(10-31)21(15)35-18)9-20(32)28-11-23(25,26)27/h1-7,13,15,19,21,31H,8-11H2,(H,28,32)(H2,29,30,33)/t13-,15+,19-,21-/m0/s1				lincs	LSM-34383;	;formula	C23H23F4N3O5
chebi:32572				pneumosamine		163.17176	2-amino-2,6-dideoxy-D-talose	InChI=1S/C6H13NO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5+,6-/m1/s1	Pneumosamine	[H][C@](C)(O)[C@]([H])(O)[C@]([H])(O)[C@]([H])(N)C=O	NTBYIQWZAVDRHA-ARQDHWQXSA-N	C6H13NO4				beilstein	2935423;	;formula	C6H13NO4
chebi:118547				N-[(2S,3R,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		C1=CC(=CN=C1)C(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	C21H21Cl2N3O4	NAYAIYZQZRPBRZ-ATZDWAIDSA-N	450.316	InChI=1S/C21H21Cl2N3O4/c22-16-5-3-13(8-17(16)23)10-25-20(28)9-15-4-6-18(19(12-27)30-15)26-21(29)14-2-1-7-24-11-14/h1-8,11,15,18-19,27H,9-10,12H2,(H,25,28)(H,26,29)/t15-,18-,19-/m1/s1		chebi:25529		lincs	LSM-29996;	;formula	C21H21Cl2N3O4
chebi:42504		chebi:39108	chebi:42502		pentadecanoic acid		CCCCCCCCCCCCCCC(O)=O	242.39750	C15H30O2	pentadecylic acid	Pentadecylic acid	pentadecanoic acid	C15:0	PENTADECANOIC ACID	WQEPLUUGTLDZJY-UHFFFAOYSA-N	n-Pentadecanoic acid	n-pentadecanoic acid	C15	InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)	15:00		chebi:15904	chebi:39418		wikipedia	Pentadecanoic_acid;	;cas	1002-84-2;	;pdbechem	F15;	;kegg	C16537;	;hmdb	HMDB00826;	;formula	242.39750	C15H30O2;	;lipid_maps_instance	LMFA01010015;	;beilstein	1773831;	;reaxys	1773831;	;knapsack	C00007423;	;pmid	23442377	24930002
chebi:59967				ADP-D-glycero-beta-D-manno-heptose(2-)		617.35180	C17H25N5O16P2	KMSFWBYFWSKGGR-FQBROAFUSA-L	ADP-D-glycero-beta-D-manno-heptose	InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-2/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1	[H][C@@]1(O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO	adenine 5'-[3-(D-glycero-beta-D-manno-heptopyranosyl) diphosphate]				formula	C17H25N5O16P2
chebi:109510				1-ethyl-3-[(5-nitro-2-oxo-3-indolyl)amino]thiourea		CCNC(=S)NNC1=C2C=C(C=CC2=NC1=O)[N+](=O)[O-]	InChI=1S/C11H11N5O3S/c1-2-12-11(20)15-14-9-7-5-6(16(18)19)3-4-8(7)13-10(9)17/h3-5H,2H2,1H3,(H2,12,15,20)(H,13,14,17)	LNGRWHWKUYORDP-UHFFFAOYSA-N	C11H11N5O3S	293.303				lincs	LSM-20908;	;formula	C11H11N5O3S
chebi:83512				2-aminosulfonyl-benzoic acid methyl ester		2-(aminosulfonyl)benzoic acid methyl ester	C8H9NO4S	InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)	215.22600	methyl o-sulphamoylbenzoate	2-sulfamoylbenzoic acid methyl ester	2-(methoxycarbonyl)benzenesulphonamide	2-methoxycarbonylphenylsulfonamide	COC(=O)c1ccccc1S(N)(=O)=O	VSOOBQALJVLTBH-UHFFFAOYSA-N	methyl 2-sulfamoylbenzoate		chebi:35358	chebi:36054	chebi:25248		cas	57683-71-3;	;reaxys	2728611;	;formula	C8H9NO4S
chebi:74380				phosphatidylinositol 42:1(1-)		PI(42:1)	C51H96O13P	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	PI 42:1	phosphatidylinositol(42:1)	947.6588088999999		chebi:57880		formula	C51H96O13P
chebi:128146				1-[[(2S,3R,4S)-1-acetyl-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-3-propylurea		C23H33N3O3	CCCNC(=O)NC[C@@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3	InChI=1S/C23H33N3O3/c1-3-13-24-23(29)25-14-20-22(21(15-27)26(20)16(2)28)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h7,9-12,20-22,27H,3-6,8,13-15H2,1-2H3,(H2,24,25,29)/t20-,21-,22-/m1/s1	ICLDRKSGEYCSHN-YPAWHYETSA-N	399.527				lincs	LSM-39701;	;formula	C23H33N3O3
chebi:112414				N-(2-furanylmethyl)-4-(2-methyl-3-imidazo[1,2-a]pyridinyl)-2-thiazolamine		C16H14N4OS	InChI=1S/C16H14N4OS/c1-11-15(20-7-3-2-6-14(20)18-11)13-10-22-16(19-13)17-9-12-5-4-8-21-12/h2-8,10H,9H2,1H3,(H,17,19)	IRTWPKFNFCJFGX-UHFFFAOYSA-N	310.375	CC1=C(N2C=CC=CC2=N1)C3=CSC(=N3)NCC4=CC=CO4				lincs	LSM-23826;	;formula	C16H14N4OS
chebi:47045				N-[(2Z)-5-\{4-chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl\}-4-methyl-1,3-thiazol-2(3H)-ylidene]acetamide		N-[(2Z)-5-{4-chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2(3H)-ylidene]acetamide	389.87936	N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIAZOLE-2-YL)-ACETAMIDE	JFVNFXCESCXMBC-UHFFFAOYSA-N	C14H16ClN3O4S2	[H]OC([H])([H])C([H])([H])N([H])S(=O)(=O)c1c([H])c(c([H])c([H])c1Cl)-c1sc(=NC(=O)C([H])([H])[H])n([H])c1C([H])([H])[H]	InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)		chebi:35358		lincs	LSM-1191;	;pdbechem	093;	;formula	C14H16ClN3O4S2
chebi:120638				3-pyridinecarboxylic acid (3-acetyl-4-oxido-2-quinoxalin-4-iumyl)methyl ester		InChI=1S/C17H13N3O4/c1-11(21)16-14(10-24-17(22)12-5-4-8-18-9-12)19-13-6-2-3-7-15(13)20(16)23/h2-9H,10H2,1H3	KCRWYDLSCHKTSX-UHFFFAOYSA-N	323.303	CC(=O)C1=[N+](C2=CC=CC=C2N=C1COC(=O)C3=CN=CC=C3)[O-]	C17H13N3O4				lincs	LSM-32080;	;formula	C17H13N3O4
chebi:90117				indigo carmine (acid form)		422.392	indigo carmine free acid	2-(1,3-Dihydro-3-oxo-5-sulpho-2H-indol-2-ylidene)-3-oxoindoline-5-sulphonic acid	(2E)-3-oxo-2-(3-oxo-5-sulfo-1,3-dihydro-2H-indol-2-ylidene)-2,3-dihydro-1H-indole-5-sulfonic acid	InChI=1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17-18H,(H,21,22,23)(H,24,25,26)/b14-13+	indigo-5,5'-disulfonic acid	C=1(C=CC2=C(C1)C(\\C(=C\\3/NC=4C=CC(=CC4C3=O)S(O)(=O)=O)\\N2)=O)S(O)(=O)=O	Indigotindisulfonic acid	CFZXDJWFRVEWSR-BUHFOSPRSA-N	C16H10N2O8S2	Indigotindisulfonate		chebi:33555	chebi:51689		wikipedia	Indigo_carmine;	;cas	483-20-5;	;hmdb	HMDB59912;	;reaxys	64330;	;formula	C16H10N2O8S2
chebi:63112				fingolimod hydrochloride		FTY-720	C19H34ClNO2	InChI=1S/C19H33NO2.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;/h9-12,21-22H,2-8,13-16,20H2,1H3;1H	2-amino-2-(2-(4-octylphenyl)ethyl)propane-1,3-diol hydrochloride	Fingolimod HCl	Cl.CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1	343.93200	Gilenya	FTY720	2-amino-2-[2-(4-octylphenyl) ethyl]-1,3-propanediol hydrochloride	SWZTYAVBMYWFGS-UHFFFAOYSA-N	2-Amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol hydrochloride				cas	162359-56-0;	;kegg	D04187;	;pmid	21628899	21045201	21280229	21514226	21459808	21045200	21845450	21394595	21652609	21719706	21955849	21130737	21838759	21456524	21906625;	;formula	C19H34ClNO2;	;reaxys	7837310
chebi:74509				Val-FMDP		C13H21N3O6	JRYYPGRGZBRRME-FPWJMTENSA-N	315.32230	3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanyl-L-valine	InChI=1S/C13H21N3O6/c1-7(2)11(13(20)21)16-12(19)8(14)6-15-9(17)4-5-10(18)22-3/h4-5,7-8,11H,6,14H2,1-3H3,(H,15,17)(H,16,19)(H,20,21)/b5-4+/t8?,11-/m0/s1	COC(=O)\\C=C\\C(=O)NCC(N)C(=O)N[C@@H](C(C)C)C(O)=O	(2S)-2-[(2-amino-3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}propanoyl)amino]-3-methylbutanoic acid		chebi:46761	chebi:36244	chebi:25248		metacyc	CPD0-1911;	;formula	C13H21N3O6
chebi:124817				(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		InChI=1S/C27H37N3O5/c1-18-13-30(19(2)16-31)27(32)12-21-11-22(28(3)4)7-9-23(21)35-26(18)15-29(5)14-20-6-8-24-25(10-20)34-17-33-24/h6-11,18-19,26,31H,12-17H2,1-5H3/t18-,19+,26+/m0/s1	483.601	C27H37N3O5	VAKWQMKHOINUIK-GNBJCERTSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO				lincs	LSM-36259;	;formula	C27H37N3O5
chebi:68690				beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc		C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-fucosyl-(1->6)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-N-acetyl-beta-D-glucosamine	1787.62960	beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-[beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcpNAc	LHQRYCUZWBQMAT-KVMLNOKXSA-N	Galbeta1-3GlcNAcbeta1-2Manalpha1-3(Galbeta1-3GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4(Fucalpha1-6)GlcNAcbeta	C68H114N4O50	6-deoxy-alpha-L-galactopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C68H114N4O50/c1-15-33(84)43(94)48(99)63(106-15)104-14-28-53(41(92)29(59(103)107-28)69-16(2)80)116-60-30(70-17(3)81)42(93)52(26(12-79)114-60)117-66-51(102)56(120-68-58(47(98)37(88)23(9-76)113-68)122-62-32(72-19(5)83)55(39(90)25(11-78)109-62)119-65-50(101)45(96)35(86)21(7-74)111-65)40(91)27(115-66)13-105-67-57(46(97)36(87)22(8-75)112-67)121-61-31(71-18(4)82)54(38(89)24(10-77)108-61)118-64-49(100)44(95)34(85)20(6-73)110-64/h15,20-68,73-79,84-103H,6-14H2,1-5H3,(H,69,80)(H,70,81)(H,71,82)(H,72,83)/t15-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-,49+,50+,51-,52+,53+,54+,55+,56-,57-,58-,59+,60-,61-,62-,63+,64-,65-,66-,67-,68+/m0/s1	alpha-L-fucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose				pmid	19443021;	;formula	C68H114N4O50
chebi:97330				3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]oxan-3-yl]benzamide		407.480	C1CCN(C1)CCNC(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	C21H30FN3O4	DCVAKYLGJMAIQD-GUDVDZBRSA-N	InChI=1S/C21H30FN3O4/c22-16-5-3-4-15(12-16)21(28)24-18-7-6-17(29-19(18)14-26)13-20(27)23-8-11-25-9-1-2-10-25/h3-5,12,17-19,26H,1-2,6-11,13-14H2,(H,23,27)(H,24,28)/t17-,18-,19-/m1/s1				lincs	LSM-8709;	;formula	C21H30FN3O4
chebi:71536				(1'S,5'R)-5'-hydroxyaverantin		2-[(1S,5R)-1,5-dihydroxyhexyl]-1,3,6,8-tetrahydroxy-9,10-anthraquinone	(1'S,5'R)-5'-hydroxyaverantin	C[C@@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O	C20H20O8	InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12+/m1/s1	GGNDESPZSKTNHV-PELKAZGASA-N	388.36800		chebi:37496		pmid	8368836;	;formula	C20H20O8;	;metacyc	CPD-10165
chebi:55334				delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside		C24H23O15	InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p+1/t16-,20-,21+,22-,24-/m1/s1	O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O	551.43040	5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside	Delphinidin 3-O-(6-O-malonyl-beta-D-glucoside)	FNFHDAUGLIPVPU-XQKZCQIMSA-O		chebi:22798		beilstein	9375998;	;kegg	C16301;	;formula	C24H23O15
chebi:82648				butopamine		LY 131126	butopamina	C[C@H](CCc1ccc(O)cc1)NC[C@H](O)c1ccc(O)cc1	YJQZYXCXBBCEAQ-ACJLOTCBSA-N	C18H23NO3	InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3/t13-,18+/m1/s1	(R,R)-ractopamine	butopamine	4-[(1R)-1-hydroxy-2-{[(2R)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl]phenol	(R)-p-hydroxy-alpha-((((R)-3-(p-hydroxyphenyl)-1-methylpropyl)amino)methyl)benzyl alcohol	301.38010	butopaminum		chebi:82647		kegg	D03195;	;formula	C18H23NO3;	;cas	66734-12-1;	;patent	EP7205;	;pmid	7408391	12597381	6854129;	;reaxys	8395950
chebi:64480				phosphatidylcholine O-38:4		C46H86NO7P	GPCho(O-38:4)	PC O-38:4	PC(O-38:4)	[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC	Phosphatidylcholine(O-38:4)		chebi:68489		pmid	19347970;	;formula	C46H86NO7P
chebi:46968				2-aminooctadecane-1,3-diol		301.50780	2-aminooctadecane-1,3-diol	InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3	C18H39NO2	OTKJDMGTUTTYMP-UHFFFAOYSA-N	2-amino-1,3-octadecanediol	CCCCCCCCCCCCCCCC(O)C(N)CO		chebi:22501		beilstein	1772584;	;formula	C18H39NO2
chebi:34682				diazinon		304.34658	CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C	Phosphorothioic acid, O,O-diethyl O-(6-methyl-2-(1-methylethyl)-4-pyrimidinyl) ester	Dimpylate	FHIVAFMUCKRCQO-UHFFFAOYSA-N	Diazinon	O,O-diethyl O-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl] phosphorothioate	O,O-Diethyl 2-isopropyl-4-methylpyrimidyl-6-thiophosphate	O,O-Diethyl O-(2-isopropyl-4-methyl-6-pyrimidyl) thionophosphate	O,O-diethyl O-[6-methyl-2-(1-methylethyl)pyrimidin-4-yl] thiophosphate	O,O-Diethyl O-(2-isopropyl-6-methyl-4-pyrimidinyl) phosphorothioate	InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3	C12H21N2O3PS				wikipedia	Diazinon;	;pesticides	diazinon;	;kegg	C14324	D07856;	;hmdb	HMDB32943;	;formula	C12H21N2O3PS;	;cas	333-41-5;	;metacyc	CPD-8965;	;beilstein	273790;	;reaxys	273790;	;pmid	14536034	18819606
chebi:62856				L-homolanthionine		236.28900	homolanthionine	S-[(3S)-3-amino-3-carboxypropyl]-L-homocysteine	N[C@@H](CCSCC[C@H](N)C(O)=O)C(O)=O	(2S,2'S)-4,4'-sulfanediylbis(2-aminobutanoic acid)	L-Homolanthionin	MBEPFGPQVBIIES-WDSKDSINSA-N	C8H16N2O4S	(S,S)-2,2'-diamino-4,4'-sulfanediyldibutyric acid	InChI=1S/C8H16N2O4S/c9-5(7(11)12)1-3-15-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1		chebi:16385	chebi:26834	chebi:83822		cas	31982-10-2;	;hmdb	HMDB02034;	;pmid	1101592	16385051	5938411;	;formula	C8H16N2O4S;	;reaxys	1728128
chebi:123719				1-[[(3R,9S,10R)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	RSKGZFLSRBPJST-FJRSXGRASA-N	C33H55N5O6	InChI=1S/C33H55N5O6/c1-22(2)34-33(42)37(6)20-30-23(3)19-38(24(4)21-39)31(40)28-18-27(36-32(41)35-26-13-8-7-9-14-26)15-16-29(28)44-25(5)12-10-11-17-43-30/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,34,42)(H2,35,36,41)/t23-,24+,25-,30-/m1/s1	617.821		chebi:24995		lincs	LSM-35161;	;formula	C33H55N5O6
chebi:123523				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]propanamide		362.421	C19H26N2O5	CCC(=O)N[C@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NCC2=CC=C(C=C2)OC	InChI=1S/C19H26N2O5/c1-3-18(23)21-16-9-8-15(26-17(16)12-22)10-19(24)20-11-13-4-6-14(25-2)7-5-13/h4-9,15-17,22H,3,10-12H2,1-2H3,(H,20,24)(H,21,23)/t15-,16+,17+/m1/s1	XXVQYUMJVNBNLA-IKGGRYGDSA-N		chebi:51683		lincs	LSM-34965;	;formula	C19H26N2O5
chebi:131113				N-(2-aminophenyl)-4-[[[(2R,3R)-10-[[anilino(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO	XHCFGJIATIGRMD-SQJKUQPUSA-N	C37H42N6O5	650.768	InChI=1S/C37H42N6O5/c1-24-20-43(25(2)23-44)36(46)29-12-9-15-32(41-37(47)39-28-10-5-4-6-11-28)34(29)48-33(24)22-42(3)21-26-16-18-27(19-17-26)35(45)40-31-14-8-7-13-30(31)38/h4-19,24-25,33,44H,20-23,38H2,1-3H3,(H,40,45)(H2,39,41,47)/t24-,25+,33+/m1/s1		chebi:22702		lincs	LSM-42661;	;formula	C37H42N6O5
chebi:103051				N-[(5S,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		C28H41N3O5	MFGGAADVNSTJDM-HHJKRLRDSA-N	499.643	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4	InChI=1S/C28H41N3O5/c1-18-15-31(26(32)13-20-9-10-20)19(2)17-36-24-14-22(29-27(33)21-7-5-6-8-21)11-12-23(24)28(34)30(3)16-25(18)35-4/h11-12,14,18-21,25H,5-10,13,15-17H2,1-4H3,(H,29,33)/t18-,19+,25-/m1/s1		chebi:24995		lincs	LSM-14397;	;formula	C28H41N3O5
chebi:80751				Goitrin		C5H7NOS	C=C[C@H]1CNC(=S)O1	UZQVYLOFLQICCT-BYPYZUCNSA-N	InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m0/s1	129.18000		chebi:38229		cas	500-12-9;	;kegg	C16817;	;formula	C5H7NOS
chebi:4724				dyclonine		C18H27NO2	dycloninum	InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3	BZEWSEKUUPWQDQ-UHFFFAOYSA-N	4-n-butoxy-beta-(1-piperidyl)propiophenone	1-(4-butoxyphenyl)-3-(1-piperidinyl)-1-propanone	3-piperidino-4'-butoxypropiophenone	4-butoxy-beta-piperidinopropiophenone	CCCCOc1ccc(cc1)C(=O)CCN1CCCCC1	4'-butoxy-3-piperidinopropiophenone	1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one	2-(1-piperidyl)ethyl p-butoxyphenyl ketone	diclonina	289.41250	dyclonine		chebi:76224		wikipedia	Dyclonine;	;cas	586-60-7;	;lincs	LSM-5801;	;kegg	D07881;	;formula	C18H27NO2;	;beilstein	224037;	;drugbank	DB00645
chebi:87275				3-methyl-4-\{[(1Z)-prop-1-en-1-yl]oxy\}butanal		InChI=1S/C8H14O2/c1-3-6-10-7-8(2)4-5-9/h3,5-6,8H,4,7H2,1-2H3/b6-3-	QIZUBWDUBOINSA-UTCJRWHESA-N	C\\C=C/OCC(C)CC=O	C8H14O2	3-methyl-4-{[(1Z)-prop-1-en-1-yl]oxy}butanal	142.19560		chebi:17478	chebi:25698		formula	C8H14O2
chebi:83327				fenpyrazamine		S-allyl 5-amino-2,3-dihydro-2-isopropyl-3-oxo-4-(o-tolyl)pyrazole-1-carbothioate	S-allyl 5-amino-2-isopropyl-4-(2-methylphenyl)-3-oxo-2,3-dihydro-1H-pyrazole-1-carbothioat	CC(C)n1n(C(=O)SCC=C)c(N)c(-c2ccccc2C)c1=O	C17H21N3O2S	331.43300	UTOHZQYBSYOOGC-UHFFFAOYSA-N	InChI=1S/C17H21N3O2S/c1-5-10-23-17(22)20-15(18)14(16(21)19(20)11(2)3)13-9-7-6-8-12(13)4/h5-9,11H,1,10,18H2,2-4H3	Botrycide	S-2-propen-1-yl 5-amino-2,3-dihydro-2-(1-methylethyl)-4-(2-methylphenyl)-3-oxo-1H-pyrazole-1-carbothioate	5-amino-2-isopropyl-3-oxo-4-o-tolyl-2,3-dihydropyrazole-1-thiocarboxylic acid S-allyl ester		chebi:51277		cas	473798-59-3;	;pesticides	fenpyrazamine;	;reaxys	12610944;	;formula	C17H21N3O2S
chebi:15459		chebi:216	chebi:18572	chebi:10891		(3S)-citryl-CoA		IHVFHZGGMJDGGZ-OZHIPCIHSA-N	C27H42N7O22P3S	InChI=1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/t13-,18-,19-,20+,24-,27-/m1/s1	941.64364	(3S)-Citryl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](O)(CC(O)=O)C(O)=O	(3S)-citryl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3,4-dicarboxy-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:15455		kegg	C00566;	;formula	C27H42N7O22P3S
chebi:61254				alpha-D-glucosyl di-trans,poly-cis-undecaprenyl diphosphate(2-)		InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-,61-/m1/s1	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1087.38700	WADQQVAMGZIDFQ-ZMDJJFASSA-L	C61H100O12P2	alpha-D-glucosyl di-trans,octa-cis-undecaprenyl diphosphate	alpha-D-glucopyranosyl-diphosphonato-di-trans,poly-cis-undecaprenol				formula	C61H100O12P2
chebi:79787				17alpha-Methyl-5alpha-androstane-3beta,11beta,17beta-triol		U6952	InChI=1S/C20H34O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h12-17,21-23H,4-11H2,1-3H3/t12-,13-,14-,15-,16-,17+,18-,19-,20-/m0/s1	DKUUGJBEWAAWFQ-GABTWMSCSA-N	C20H34O3	322.48220	C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C				kegg	C15285;	;formula	C20H34O3
chebi:99611				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(1-oxo-2-pyridin-4-ylethyl)amino]ethyl]-3-oxanyl]cyclobutanecarboxamide		CZXCLXHYAUMTPI-OKZBNKHCSA-N	375.463	C20H29N3O4	InChI=1S/C20H29N3O4/c24-13-18-17(23-20(26)15-2-1-3-15)5-4-16(27-18)8-11-22-19(25)12-14-6-9-21-10-7-14/h6-7,9-10,15-18,24H,1-5,8,11-13H2,(H,22,25)(H,23,26)/t16-,17-,18+/m0/s1	C1CC(C1)C(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)CC3=CC=NC=C3				lincs	LSM-10990;	;formula	C20H29N3O4
chebi:63077				monosodium PIPES		sodium PIPES	Sodium hydrogen piperazine-1,4-diethanesulphonate	Piperazine-1,4-diethanesulfonate, sodium salt	OGGAIRCLBMGXCZ-UHFFFAOYSA-M	1,4-piperazinediethanesulfonic acid sodium salt	sodium 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate	InChI=1S/C8H18N2O6S2.Na/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;/h1-8H2,(H,11,12,13)(H,14,15,16);/q;+1/p-1	piperazine-N,N'-bis(2-ethanesulfonic acid) sodium salt	PIPES monosodium	PIPES monosodium salt	[Na+].OS(=O)(=O)CCN1CCN(CC1)CCS([O-])(=O)=O	1,4-Piperazinediethanesulfonic acid, sodium salt (1:1)	C8H17N2NaO6S2	324.35000	1,4-Piperazinediethanesulfonic acid, monosodium salt				cas	10010-67-0;	;reaxys	4630397;	;formula	C8H17N2NaO6S2
chebi:105205				N,N-dimethylcarbamic acid [4-[2-(benzenesulfonyl)-1-oxoethyl]-2,6-dimethylphenyl] ester		InChI=1S/C19H21NO5S/c1-13-10-15(11-14(2)18(13)25-19(22)20(3)4)17(21)12-26(23,24)16-8-6-5-7-9-16/h5-11H,12H2,1-4H3	AAHUMVOTCJGEFN-UHFFFAOYSA-N	CC1=CC(=CC(=C1OC(=O)N(C)C)C)C(=O)CS(=O)(=O)C2=CC=CC=C2	C19H21NO5S	375.441		chebi:76224		lincs	LSM-16568;	;formula	C19H21NO5S
chebi:76460				(3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-CoA(4-)		(3R)-hydroxy-(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA	(R)-3-hydroxy-(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-coenzyme A(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	1091.99100	KIDYDCLNVXONEF-PYBSMVOOSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosa-7,10,13,16,19-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	C43H64N7O18P3S	(R)-3-hydroxy-(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA(4-)	InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t31-,32-,36-,37-,38+,42-/m1/s1	(3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-coenzyme A(4-)	(R)-3-OH-C22:5(omega-3)-CoA(4-)		chebi:57319	chebi:65102		formula	C43H64N7O18P3S
chebi:97110				(3R,6aS,8S,10aS)-3-hydroxy-8-[2-oxo-2-[[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		WWAGOAOIMIOBRQ-URYYLNOGSA-N	C26H40N4O5	InChI=1S/C26H40N4O5/c1-2-11-27-26(33)30-16-21(31)17-34-18-24-23(30)9-8-22(35-24)13-25(32)28-20-10-12-29(15-20)14-19-6-4-3-5-7-19/h3-7,20-24,31H,2,8-18H2,1H3,(H,27,33)(H,28,32)/t20-,21-,22+,23+,24-/m1/s1	CCCNC(=O)N1C[C@H](COC[C@@H]2[C@@H]1CC[C@H](O2)CC(=O)N[C@@H]3CCN(C3)CC4=CC=CC=C4)O	488.621				lincs	LSM-8489;	;formula	C26H40N4O5
chebi:133814				flavasperone		C16H14O5	C=1(C=2C(C=C(C1)OC)=CC(=C3C2OC(=CC3=O)C)O)OC	286.280	asperxanthone	InChI=1S/C16H14O5/c1-8-4-11(17)15-12(18)6-9-5-10(19-2)7-13(20-3)14(9)16(15)21-8/h4-7,18H,1-3H3	ARXPDHLVDOYIPX-UHFFFAOYSA-N				chemspider	4678011;	;formula	C16H14O5
chebi:70250				25-O-anhydrocimigenol 3-O-beta-D-xylopyranoside		CVBALRXHSITZGC-PVGNLWKZSA-N	602.79850	[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)=C)O2	C35H54O8	InChI=1S/C35H54O8/c1-17(2)26-20-14-18(3)27-31(6)12-13-34-16-33(34)11-10-23(41-28-25(38)24(37)19(36)15-40-28)30(4,5)21(33)8-9-22(34)32(31,7)29(39)35(27,42-20)43-26/h18-29,36-39H,1,8-16H2,2-7H3/t18-,19-,20-,21+,22+,23+,24+,25-,26-,27-,28+,29-,31-,32-,33-,34+,35+/m1/s1				pmid	21082802;	;formula	C35H54O8
chebi:81620				1-Pyrenylsulfate		C16H10O4S	InChI=1S/C16H10O4S/c17-21(18,19)20-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,(H,17,18,19)	OS(=O)(=O)Oc1ccc2ccc3cccc4ccc1c2c34	PPWRGGIIPLXGJL-UHFFFAOYSA-N	298.31300				kegg	C18269;	;formula	C16H10O4S
chebi:110965				1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		InChI=1S/C30H47N5O6/c1-19-16-35(20(2)18-36)29(37)25-15-24(33(6)7)12-13-26(25)40-21(3)11-9-10-14-39-27(19)17-34(8)30(38)31-28-22(4)32-41-23(28)5/h12-13,15,19-21,27,36H,9-11,14,16-18H2,1-8H3,(H,31,38)/t19-,20-,21-,27-/m1/s1	AQPDNHSQVUKPGE-NUFXCCFXSA-N	573.725	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C	C30H47N5O6		chebi:24995		lincs	LSM-22409;	;formula	C30H47N5O6
chebi:90097				alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		2982.722	Neu5Gcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6(Neu5Gcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	alpha-N-glycoloylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-N-glycoloylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	BIKSXDWHKLUQMN-UNSHHKFJSA-N	[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(CC)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O[C@]%13(O[C@]([C@@H]([C@H](C%13)O)NC(CC)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@@H]%15CO)O)NC(C)=O)O)NC(C)=O)O	Neu5Gca2-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-6(Neu5Gca2-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	InChI=1S/C114H188N8O82/c1-9-51(147)121-53-34(143)11-113(111(172)173,201-89(53)61(149)36(145)13-123)203-94-67(155)42(19-129)180-107(81(94)169)194-87-46(23-133)185-100(57(72(87)160)117-30(5)139)196-91-65(153)40(17-127)178-104(78(91)166)191-84-48(25-135)187-102(59(74(84)162)119-32(7)141)199-96-76(164)63(151)38(15-125)182-109(96)176-27-50-69(157)93(80(168)106(189-50)193-86-45(22-132)184-99(56(71(86)159)116-29(4)138)190-83-44(21-131)177-98(171)55(70(83)158)115-28(3)137)198-110-97(77(165)64(152)39(16-126)183-110)200-103-60(120-33(8)142)75(163)85(49(26-136)188-103)192-105-79(167)92(66(154)41(18-128)179-105)197-101-58(118-31(6)140)73(161)88(47(24-134)186-101)195-108-82(170)95(68(156)43(20-130)181-108)204-114(112(174)175)12-35(144)54(122-52(148)10-2)90(202-114)62(150)37(146)14-124/h34-50,53-110,123-136,143-146,149-171H,9-27H2,1-8H3,(H,115,137)(H,116,138)(H,117,139)(H,118,140)(H,119,141)(H,120,142)(H,121,147)(H,122,148)(H,172,173)(H,174,175)/t34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65-,66-,67-,68-,69+,70+,71+,72+,73+,74+,75+,76-,77-,78+,79+,80-,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91-,92-,93-,94-,95-,96-,97-,98+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110+,113-,114-/m0/s1	3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[3,5-dideoxy-5-propanamido-D-glycero-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	Neu5Gcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Neu5Gcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	N-glycoloyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-glycoloyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	C114H188N8O82				pmid	25568069;	;formula	C114H188N8O82
chebi:17435		chebi:49554	chebi:14639	chebi:18895	chebi:7473		naphthalene-1,2-diol		160.16932	1,2-Dihydroxynaphthalene	Naphthalene-1,2-diol	NXPPAOGUKPJVDI-UHFFFAOYSA-N	beta-Naphthohydroquinone	InChI=1S/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H	Oc1ccc2ccccc2c1O	beta-naphthohydroquinone	1,2-Naphthalenediol	1,2-naphthohydroquinone	C10H8O2	naphthalene-1,2-diol		chebi:38133		cas	574-00-5;	;kegg	C03012;	;formula	C10H8O2;	;gmelin	241000;	;um-bbd_compid	c0129;	;beilstein	1908498;	;drugbank	DB07610
chebi:8078				Phenoxybenzamine hydrochloride		Cl.CC(COc1ccccc1)N(CCCl)Cc1ccccc1	VBCPVIWPDJVHAN-UHFFFAOYSA-N	InChI=1S/C18H22ClNO.ClH/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17;/h2-11,16H,12-15H2,1H3;1H	Phenoxybenzamine hydrochloride	C18H23ClNO.Cl	Dibenzyline (TN)	340.288				cas	63-92-3;	;kegg	C07436	D00507;	;formula	C18H23ClNO.Cl
chebi:80838				Isokobusone		CC1(C)C[C@H]2[C@H]1CCC(=C)[C@@H](O)CCC2=O	InChI=1S/C14H22O2/c1-9-4-5-11-10(8-14(11,2)3)13(16)7-6-12(9)15/h10-12,15H,1,4-8H2,2-3H3/t10-,11+,12-/m0/s1	C14H22O2	222.32330	BSFUDCIRZBAPDS-TUAOUCFPSA-N				kegg	C16977;	;formula	C14H22O2
chebi:98824				N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(3-pyridinyl)acetamide		WMHOVAQHNBVIPJ-BHIYHBOVSA-N	C1C[C@H]([C@H](O[C@H]1CCNS(=O)(=O)C2=CC=CC=C2Cl)CO)NC(=O)CC3=CN=CC=C3	InChI=1S/C21H26ClN3O5S/c22-17-5-1-2-6-20(17)31(28,29)24-11-9-16-7-8-18(19(14-26)30-16)25-21(27)12-15-4-3-10-23-13-15/h1-6,10,13,16,18-19,24,26H,7-9,11-12,14H2,(H,25,27)/t16-,18-,19-/m1/s1	C21H26ClN3O5S	467.968				lincs	LSM-10203;	;formula	C21H26ClN3O5S
chebi:87617				alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-\{alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)\}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc		6-deoxy-alpha-L-galactopyranosyl-(1->6)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-L-fucosyl-(1->6)-[alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-N-acetyl-beta-D-glucosamine	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	Fucalpha1-2(Galalpha1-3)Galbeta1-3GlcNAcbeta1-2Manalpha1-6(Fucalpha1-2(Galalpha1-3)Galbeta1-3GlcNAcbeta1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4(Fucalpha1-6)GlcNAcbeta	BBFGHANFHULTLQ-KFZKTLLJSA-N	alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-{alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc	2404.19320	alpha-L-fucopyranosyl-(1->6)-[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-{alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc	C92H154N4O68	InChI=1S/C92H154N4O68/c1-19-41(110)55(124)62(131)83(140-19)138-18-36-69(53(122)37(79(137)143-36)93-22(4)106)154-80-38(94-23(5)107)54(123)68(34(16-105)152-80)155-88-67(136)72(158-90-76(61(130)47(116)29(11-100)149-90)162-82-40(96-25(7)109)71(49(118)31(13-102)145-82)157-92-78(164-85-64(133)57(126)43(112)21(3)142-85)74(51(120)33(15-104)151-92)160-87-66(135)59(128)45(114)27(9-98)147-87)52(121)35(153-88)17-139-89-75(60(129)46(115)28(10-99)148-89)161-81-39(95-24(6)108)70(48(117)30(12-101)144-81)156-91-77(163-84-63(132)56(125)42(111)20(2)141-84)73(50(119)32(14-103)150-91)159-86-65(134)58(127)44(113)26(8-97)146-86/h19-21,26-92,97-105,110-137H,8-18H2,1-7H3,(H,93,106)(H,94,107)(H,95,108)(H,96,109)/t19-,20-,21-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46+,47+,48+,49+,50-,51-,52+,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,64-,65+,66+,67-,68+,69+,70+,71+,72-,73-,74-,75-,76-,77+,78+,79+,80-,81-,82-,83+,84-,85-,86+,87+,88-,89-,90+,91-,92-/m0/s1	Gala1-3(Fuca1-2)Galb1-3GlcNAcb1-2Mana1-6(Gala1-3(Fuca1-2)Galb1-3GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4(Fuca1-6)GlcNAcb				pmid	25568069;	;formula	C92H154N4O68
chebi:49173				2-hydroxy-3-methylacyl-CoA		alpha-hydroxy-beta-methylacyl-coenzyme As	2-hydroxy-3-methylacyl-coenzyme A	C25H41N7O18P3SR	alpha-hydroxy-beta-methylacyl-coenzyme A	alpha-hydroxy-beta-methylacyl-CoA	852.61500	CC([*])C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	2-hydroxy-3-methylacyl-CoA	alpha-hydroxy-beta-methylacyl-CoAs	2-hydroxy-3-methylacyl-CoAs	2-hydroxy-3-methylacyl-coenzyme As		chebi:62618		pmid	8856070	9276483	10709654	10379198	11330072;	;formula	C25H41N7O18P3SR
chebi:132107				trisodium phosphate decahydrate		AGXLJXZOBXXTBA-UHFFFAOYSA-K	InChI=1S/3Na.H3O4P.10H2O/c;;;1-5(2,3)4;;;;;;;;;;/h;;;(H3,1,2,3,4);10*1H2/q3*+1;;;;;;;;;;;/p-3	sodium phosphate decahydrate	344.094	sodium phosphate--water (1/10)	Phosphoric acid, trisodium salt, decahydrate	H20Na3O14P	O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[O-]P(=O)([O-])[O-]				cas	10361-89-4;	;wikipedia	Sodium_phosphates;	;reaxys	15474000;	;formula	H20Na3O14P
chebi:46911				L-ornithinium(1+)		L-ornithine	AHLPHDHHMVZTML-BYPYZUCNSA-O	C5H13N2O2	(2S)-2,5-diammoniopentanoate	[NH3+]CCC[C@H]([NH3+])C([O-])=O	L-ornithinium	133.16900	InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1	L-ornithine monocation	L-ornithinium(1+)		chebi:62031	chebi:46912		formula	C5H13N2O2
chebi:47624				6-chloro-2-\{[(1S)-1-furo[2,3-c]pyridin-5-ylethyl]sulfanyl\}pyrimidin-4-amine		6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE	C13H11ClN4OS	306.77150	6-chloro-2-{[(1S)-1-furo[2,3-c]pyridin-5-ylethyl]sulfanyl}pyrimidin-4-amine				pdbechem	PNU;	;formula	C13H11ClN4OS
chebi:75041				thymidylyl(3'-5')thymidylyl(3'-5')thymidine		dT3	C30H40N6O19P2	d(T)3	850.61490	InChI=1S/C30H40N6O19P2/c1-13-7-34(28(42)31-25(13)39)22-4-16(38)20(52-22)11-49-56(45,46)55-18-6-24(36-9-15(3)27(41)33-30(36)44)53-21(18)12-50-57(47,48)54-17-5-23(51-19(17)10-37)35-8-14(2)26(40)32-29(35)43/h7-9,16-24,37-38H,4-6,10-12H2,1-3H3,(H,45,46)(H,47,48)(H,31,39,42)(H,32,40,43)(H,33,41,44)/t16-,17-,18-,19+,20+,21+,22+,23+,24+/m0/s1	d(TpTpT)	5'-d(*tp*tp*t)-3'	NHNQSCZKEGUUKX-DNIZJRTKSA-N	5'-T3-3'	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O				cas	2640-26-8;	;reaxys	78388	3894688;	;formula	C30H40N6O19P2;	;pmid	16995711	15784256
chebi:1879				2-(4-hydroxyphenyl)ethanol		4-(2-hydroxyethyl)phenol	4-Hydroxyphenylethanol	C8H10O2	p-Hydroxyphenethyl alcohol	InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2	OCCc1ccc(O)cc1	Tyrosol	YCCILVSKPBXVIP-UHFFFAOYSA-N	4-Hydroxybenzeneethanol	tyrosol	138.16380				wikipedia	Tyrosol;	;kegg	C06044;	;formula	C8H10O2;	;cas	501-94-0;	;pmid	21162532	21381678;	;reaxys	1859884
chebi:103919				7-ethoxy-3-(2-methoxyethyl)-N-methyl-4H-[1,3]thiazino[6,5-b]quinolin-2-imine		InChI=1S/C17H21N3O2S/c1-4-22-14-5-6-15-12(10-14)9-13-11-20(7-8-21-3)17(18-2)23-16(13)19-15/h5-6,9-10H,4,7-8,11H2,1-3H3	QMFOXZXFXUJYET-UHFFFAOYSA-N	331.434	C17H21N3O2S	CCOC1=CC2=CC3=C(N=C2C=C1)SC(=NC)N(C3)CCOC				lincs	LSM-15272;	;formula	C17H21N3O2S
chebi:80087				SW 163C		CC1CC11N(C)C(=O)C2CSSCC(N(C)C(=O)C(C)NC(=O)C(COC1=O)NC(=O)c1nc3ccccc3cc1O)C(=O)N(C)C1(CC1C)C(=O)OCC(NC(=O)c1nc3ccccc3cc1O)C(=O)NC(C)C(=O)N2C	InChI=1S/C52H60N10O14S2/c1-25-19-51(25)49(73)75-21-33(57-43(67)39-37(63)17-29-13-9-11-15-31(29)55-39)41(65)53-28(4)46(70)60(6)36-24-78-77-23-35(47(71)61(51)7)59(5)45(69)27(3)54-42(66)34(22-76-50(74)52(20-26(52)2)62(8)48(36)72)58-44(68)40-38(64)18-30-14-10-12-16-32(30)56-40/h9-18,25-28,33-36,63-64H,19-24H2,1-8H3,(H,53,65)(H,54,66)(H,57,67)(H,58,68)	C52H60N10O14S2	LWKICZFLUHYJAT-UHFFFAOYSA-N	1113.22100		chebi:35213		kegg	C15763;	;formula	C52H60N10O14S2
chebi:74055				His-Pro		L-His-L-Pro	L-histidyl-L-proline	N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(O)=O	InChI=1S/C11H16N4O3/c12-8(4-7-5-13-6-14-7)10(16)15-3-1-2-9(15)11(17)18/h5-6,8-9H,1-4,12H2,(H,13,14)(H,17,18)/t8-,9-/m0/s1	Histidinyl-Proline	histidylproline	252.26970	C11H16N4O3	HP	LNCFUHAPNTYMJB-IUCAKERBSA-N		chebi:46761		cas	20930-58-9;	;hmdb	HMDB28893;	;reaxys	679118;	;formula	C11H16N4O3
chebi:129670				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	GTUQXIUJJGJFLR-QNBZCSHPSA-N	709.822	C34H46F3N5O6S	InChI=1S/C34H46F3N5O6S/c1-23-17-42(24(2)21-43)33(44)29-16-28(39-49(45,46)32-20-41(5)22-38-32)13-14-30(29)48-25(3)8-6-7-15-47-31(23)19-40(4)18-26-9-11-27(12-10-26)34(35,36)37/h9-14,16,20,22-25,31,39,43H,6-8,15,17-19,21H2,1-5H3/t23-,24-,25-,31+/m0/s1		chebi:24995		lincs	LSM-41221;	;formula	C34H46F3N5O6S
chebi:67242				nicotianoside I		InChI=1S/C41H66O19/c1-7-41(6,60-40-36(53)33(50)37(25(18-42)57-40)59-39-35(52)31(48)29(46)24(5)56-39)16-10-15-22(3)12-8-11-21(2)13-9-14-23(4)19-55-38-34(51)32(49)30(47)26(58-38)20-54-28(45)17-27(43)44/h7,11,14-15,24-26,29-40,42,46-53H,1,8-10,12-13,16-20H2,2-6H3,(H,43,44)/b21-11+,22-15+,23-14-/t24-,25+,26+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38+,39-,40-,41+/m0/s1	C41H66O19	KRFDPNKVOGWOGC-XUFRIGHPSA-N	862.95130	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@@](C)(CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)CO[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@H](O)[C@H]1O	(3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside				pmid	20081114	20701244;	;formula	C41H66O19
chebi:33752				hexonic acid		aldohexonic acids	hexonic acid	hexonic acids		chebi:22301		
chebi:80691				Thyroglobulin 3,5-diiodotyrosine		457.99110	C10H8I2N2O3	Oc1c(I)cc(C[C@H](NC([*])=O)C(=O)N[*])cc1I				kegg	C16731;	;formula	C10H8I2N2O3
chebi:17228		chebi:26855	chebi:15198	chebi:9409		taurocyamine		C3H9N3O3S	167.18798	InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)	JKLRIMRKZBSSED-UHFFFAOYSA-N	Taurocyamine	2-(carbamimidamido)ethanesulfonic acid	NC(=N)NCCS(O)(=O)=O	N-(aminoiminomethyl) taurine	2-{[amino(imino)methyl]amino}ethanesulfonic acid	guanidinoethane sulfonic acid				beilstein	1775583;	;cas	543-18-0;	;kegg	C01959;	;formula	C3H9N3O3S
chebi:104326				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		InChI=1S/C31H35N5O4S/c1-20-16-36(17-22-8-7-13-32-15-22)21(2)19-40-26-14-23(11-12-24(26)31(38)35(3)18-27(20)39-4)33-29(37)30-34-25-9-5-6-10-28(25)41-30/h5-15,20-21,27H,16-19H2,1-4H3,(H,33,37)/t20-,21-,27+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CN=CC=C5	HCXQDEKJJPGAJR-GNMOFYLKSA-N	573.708	C31H35N5O4S		chebi:24995		lincs	LSM-15691;	;formula	C31H35N5O4S
chebi:83191				phosphatidylinositol bisphosphate(5-)		C11H14O19P3R2	1,2-diacylglycero-3-phospho-1-inositol bisphosphate(5-)		chebi:62643		formula	C11H14O19P3R2
chebi:71113				N-(2-hydroxydocosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		InChI=1S/C45H87NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-30-33-39(49)44(53)46-37(35-54-45-43(52)42(51)41(50)40(34-47)55-45)38(48)32-29-26-23-21-18-19-22-25-28-31-36(2)3/h29,32,36-43,45,47-52H,4-28,30-31,33-35H2,1-3H3,(H,46,53)/b32-29+/t37-,38+,39?,40+,41+,42-,43+,45+/m0/s1	QRAGKMONVFMYPV-KWQRXEQPSA-N	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	786.17360	C45H87NO9	1-O-beta-D-glucosyl-N-(2-hydroxydocosanoyl)-15-methylhexadecasphing-4-enine		chebi:70815		formula	C45H87NO9
chebi:58263				N-acetylputrescinium		N-acetylputrescinium cation	C6H15N2O	N-acetylputrescinium(1+)	InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/p+1	4-acetamidobutan-1-aminium	N-acetylputrescine	CC(=O)NCCCC[NH3+]	KLZGKIDSEJWEDW-UHFFFAOYSA-O	131.19610				formula	C6H15N2O
chebi:94841				N,6-dimethyl-5-hepten-2-amine 2,3,4,5-tetrahydroxyhexanedioic acid		C24H48N2O8	492.647	InChI=1S/2C9H19N.C6H10O8/c2*1-8(2)6-5-7-9(3)10-4;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h2*6,9-10H,5,7H2,1-4H3;1-4,7-10H,(H,11,12)(H,13,14)	CC(CCC=C(C)C)NC.CC(CCC=C(C)C)NC.C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O	WSXKZIDINJKWPM-UHFFFAOYSA-N		chebi:63436		lincs	LSM-6056;	;formula	C24H48N2O8
chebi:106766				N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h6-8,12-15,17,21-23,28,31,34H,9-11,16,18-20H2,1-5H3/t21-,22+,23-,28+/m0/s1	589.746	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	C30H43N3O7S	SCSZUZCJLHTTSJ-WYNJNVBPSA-N		chebi:24995		lincs	LSM-18121;	;formula	C30H43N3O7S
chebi:59275				L-xylopyranose		O[C@H]1COC(O)[C@@H](O)[C@@H]1O	C5H10O5	InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m0/s1	150.12990	SRBFZHDQGSBBOR-CZBDKTQLSA-N		chebi:65328		drugbank	DB03911;	;reaxys	2324000;	;formula	C5H10O5;	;metacyc	L-xylopyranose
chebi:127943				(3S,6aS,8R,10aS)-8-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-3-hydroxy-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C22H31Cl2N3O5	488.405	UXFZTUSXOQXWDV-ACZWYYKOSA-N	InChI=1S/C22H31Cl2N3O5/c1-2-7-25-22(30)27-11-15(28)12-31-13-20-19(27)6-4-16(32-20)9-21(29)26-10-14-3-5-17(23)18(24)8-14/h3,5,8,15-16,19-20,28H,2,4,6-7,9-13H2,1H3,(H,25,30)(H,26,29)/t15-,16+,19-,20+/m0/s1	CCCNC(=O)N1C[C@@H](COC[C@@H]2[C@@H]1CC[C@@H](O2)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl)O		chebi:23697		lincs	LSM-39499;	;formula	C22H31Cl2N3O5
chebi:91124				alpha-D-Xyl-(1->3)-beta-D-GlcA		3-O-alpha-D-xylopyranosyl-beta-D-glucopyranuronic acid	alpha-D-xylopyranosyl-(1->3)-beta-D-glucopyranuronic acid	C11H18O11	[C@H]1([C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)C(O)=O)O)O	KHUHHRGROFQXMG-BFPSNERPSA-N	326.254	alpha-D-Xylp-(1->3)-beta-D-GlcpA	Xyl-GlcA	InChI=1S/C11H18O11/c12-2-1-20-11(4(14)3(2)13)22-7-5(15)8(9(17)18)21-10(19)6(7)16/h2-8,10-16,19H,1H2,(H,17,18)/t2-,3+,4-,5+,6-,7+,8+,10-,11-/m1/s1	alpha-D-xylosyl-(1->3)-beta-D-glucuronic acid		chebi:33720		formula	C11H18O11
chebi:79544				4,4'-(Diphenylethenylidene)bis[N,N-dimethylbenzenamine]		C30H30N2	CN(C)c1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccc(cc1)N(C)C	InChI=1S/C30H30N2/c1-31(2)27-19-15-25(16-20-27)30(26-17-21-28(22-18-26)32(3)4)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-22H,1-4H3	DRQOAICHSPZZQO-UHFFFAOYSA-N	418.57260				kegg	C15021;	;formula	C30H30N2
chebi:91327				1-[2-chloro-4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-3-(5-methyl-3-isoxazolyl)urea		CC1=CC(=NO1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)Cl	C22H19ClN4O5	454.864	InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28)	SPMVMDHWKHCIDT-UHFFFAOYSA-N		chebi:35618		lincs	LSM-1005;	;formula	C22H19ClN4O5
chebi:57784				2-[3-carboxylato-3-(methylammonio)propyl]-L-histidine dizwitterion		InChI=1S/C11H18N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5,7-8,13H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t7-,8?/m0/s1	2-[3-carboxylato-3-(methylammonio)propyl]-L-histidine zwitterion	C11H18N4O4	270.28500	4-{4-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl}-2-(methylazaniumyl)butanoate	YBMOTEQVMANKGX-JAMMHHFISA-N	C[NH2+]C(CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C([O-])=O	2-[3-carboxy-3-(methylammonio)propyl]-L-histidine				formula	C11H18N4O4
chebi:17282		chebi:24812	chebi:14453	chebi:5916		3-(indol-3-yl)lactate		InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/p-1	indole-3-lactate	C11H10NO3	204.20204	indole lactate	XGILAAMKEQUXLS-UHFFFAOYSA-M	2-hydroxy-3-(1H-indol-3-yl)propanoate	OC(Cc1c[nH]c2ccccc12)C([O-])=O	Indolelactate		chebi:58896		kegg	C02043;	;formula	C11H10NO3
chebi:87341				1,3-oxathiane		QVFHFKPGBODJJB-UHFFFAOYSA-N	InChI=1S/C4H8OS/c1-2-5-4-6-3-1/h1-4H2	C4H8OS	104.17100	C1COCSC1	1,3-oxathiane				reaxys	1340519;	;formula	C4H8OS
chebi:100744				(2S,3S,4R)-2-cyano-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propan-2-yl-1-azetidinecarboxamide		C21H22FN3O2	InChI=1S/C21H22FN3O2/c1-13(2)24-21(27)25-18(11-23)20(19(25)12-26)16-5-3-14(4-6-16)15-7-9-17(22)10-8-15/h3-10,13,18-20,26H,12H2,1-2H3,(H,24,27)/t18-,19+,20+/m1/s1	GQNJFXBZXQABNJ-AABGKKOBSA-N	CC(C)NC(=O)N1[C@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CC=C(C=C3)F)CO	367.417				lincs	LSM-12118;	;formula	C21H22FN3O2
chebi:73339				methoctramine		N,N'-bis{6-[(2-methoxybenzyl)amino]hexyl}octane-1,8-diamine	582.90310	COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC	InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3	RPMBYDYUVKEZJA-UHFFFAOYSA-N	C36H62N4O2		chebi:35618		reaxys	4772600;	;formula	C36H62N4O2;	;pmid	23597562
chebi:112411				4-[[3-[(2-furanylmethylamino)-oxomethyl]-7-methoxy-1-benzopyran-2-ylidene]amino]benzoic acid		SWKMLAVOUUFJOP-UHFFFAOYSA-N	C23H18N2O6	COC1=CC2=C(C=C1)C=C(C(=NC3=CC=C(C=C3)C(=O)O)O2)C(=O)NCC4=CC=CO4	InChI=1S/C23H18N2O6/c1-29-17-9-6-15-11-19(21(26)24-13-18-3-2-10-30-18)22(31-20(15)12-17)25-16-7-4-14(5-8-16)23(27)28/h2-12H,13H2,1H3,(H,24,26)(H,27,28)	418.400				lincs	LSM-23823;	;formula	C23H18N2O6
chebi:91357				N-[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]-2-pyrimidinyl]amino]phenyl]-1-pyrrolidinecarboxamide		471.354	DMMILYKXNCVKOJ-UHFFFAOYSA-N	C20H23BrN8O	C1CCN(C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)NCCC4=CN=CN4)Br	InChI=1S/C20H23BrN8O/c21-17-12-24-19(28-18(17)23-7-6-16-11-22-13-25-16)26-14-4-3-5-15(10-14)27-20(30)29-8-1-2-9-29/h3-5,10-13H,1-2,6-9H2,(H,22,25)(H,27,30)(H2,23,24,26,28)				lincs	LSM-1055;	;formula	C20H23BrN8O
chebi:70012				comazaphilone C		C22H24O8	InChI=1S/C22H24O8/c1-5-6-13-8-12-9-16(24)22(3,20(26)14(12)10-29-13)30-21(27)17-11(2)7-15(23)18(25)19(17)28-4/h5-8,16,23-25H,9-10H2,1-4H3/b6-5+/t16-,22-/m1/s1	rel-(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-[(1E)-prop-1-en-1-yl]-5,6,7,8-tetrahydro-1H-isochromen-7-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate	416.42120	COc1c(O)c(O)cc(C)c1C(=O)O[C@]1(C)[C@H](O)CC2=C(COC(\\C=C\\C)=C2)C1=O	BVPLOPDDUJTCFL-JBAXFHHXSA-N		chebi:35618	chebi:36054		reaxys	21312868;	;formula	C22H24O8;	;pmid	21226488
chebi:6754				Meperidine		Pethidine	XADCESSVHJOZHK-UHFFFAOYSA-N	247.333	Meperidine	CCOC(=O)C1(CCN(C)CC1)c1ccccc1	C15H21NO2	InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3				cas	57-42-1;	;kegg	C07128	D08343;	;formula	C15H21NO2
chebi:55456				delphinidin 3,3',5-tri-O-glucoside		OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	C33H41O22	789.66540	Delphinidin 3,5,3'-triglucoside	YDAVXGXZAIUFTB-KCRRSQHJSA-O	InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-4-10(37)3-13-11(14)5-16(52-33-29(48)26(45)23(42)19(8-36)55-33)30(49-13)9-1-12(38)20(39)15(2-9)51-32-28(47)25(44)22(41)18(7-35)54-32/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/p+1/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1		chebi:22798		beilstein	5373533;	;kegg	C16314;	;pmid	12857844;	;formula	C33H41O22
chebi:99657				2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCCOC	C21H31N3O6	ZSBYESKXZOGBOW-OQBJRAFVSA-N	421.488	InChI=1S/C21H31N3O6/c1-24(2)11-20(27)23-13-4-5-17-15(8-13)16-9-14(10-19(26)22-6-7-28-3)29-18(12-25)21(16)30-17/h4-5,8,14,16,18,21,25H,6-7,9-12H2,1-3H3,(H,22,26)(H,23,27)/t14-,16-,18-,21+/m1/s1		chebi:22475		lincs	LSM-11036;	;formula	C21H31N3O6
chebi:97913				LSM-9292		InChI=1S/C25H31N3O4/c1-3-26-24(30)22-19(14-29)21-13-28-20(23(22)27(21)12-15-4-5-15)11-10-18(25(28)31)16-6-8-17(32-2)9-7-16/h6-11,15,19,21-23,29H,3-5,12-14H2,1-2H3,(H,26,30)/t19-,21-,22+,23+/m1/s1	C25H31N3O4	437.532	ZKVVKUIGPSFRPG-LGKPFJOYSA-N	CCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)OC)[C@@H]1N2CC5CC5)CO				lincs	LSM-9292;	;formula	C25H31N3O4
chebi:121975				2-(4-morpholinyl)-5-[[oxo-[2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-3-furanyl]methyl]amino]benzoic acid methyl ester		InChI=1S/C25H20F6N2O5/c1-36-23(35)17-12-16(6-7-19(17)33-8-10-37-11-9-33)32-22(34)18-13-20(38-21(18)25(29,30)31)14-2-4-15(5-3-14)24(26,27)28/h2-7,12-13H,8-11H2,1H3,(H,32,34)	COC(=O)C1=C(C=CC(=C1)NC(=O)C2=C(OC(=C2)C3=CC=C(C=C3)C(F)(F)F)C(F)(F)F)N4CCOCC4	542.428	C25H20F6N2O5	CYNIDOGOUBBKRN-UHFFFAOYSA-N				lincs	LSM-33418;	;formula	C25H20F6N2O5
chebi:124633				1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C27H38N4O6S/c1-17(2)28-27(34)30(6)15-25-19(4)14-31(20(5)16-32)26(33)23-13-21(9-12-24(23)37-25)29-38(35,36)22-10-7-18(3)8-11-22/h7-13,17,19-20,25,29,32H,14-16H2,1-6H3,(H,28,34)/t19-,20+,25+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	HJQIIGSKSQOFKI-WZOHSFFVSA-N	546.681	C27H38N4O6S		chebi:35358		lincs	LSM-36075;	;formula	C27H38N4O6S
chebi:94289				LSM-4916		FIHJKUPKCHIPAT-AURIRKAZSA-N	InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16?,17?,18+,19-/m1/s1	C19H28O8	384.422	C[C@@H]1CC[C@H]2[C@H](C(OC3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)OC(=O)CCC(=O)O)C		chebi:63920		lincs	LSM-4916;	;formula	C19H28O8
chebi:92188				2-cyano-3-(3,4-dihydroxyphenyl)-2-propenoic acid 3-phenylprop-2-enyl ester		InChI=1S/C19H15NO4/c20-13-16(11-15-8-9-17(21)18(22)12-15)19(23)24-10-4-7-14-5-2-1-3-6-14/h1-9,11-12,21-22H,10H2	XGHYFEJMJXGPGN-UHFFFAOYSA-N	321.327	C19H15NO4	C1=CC=C(C=C1)C=CCOC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N		chebi:24689		lincs	LSM-2222;	;formula	C19H15NO4
chebi:80905				Sophoranol		C15H24N2O2	InChI=1S/C15H24N2O2/c18-13-6-1-5-12-11-4-2-8-16-9-3-7-15(19,14(11)16)10-17(12)13/h11-12,14,19H,1-10H2/t11-,12-,14-,15-/m1/s1	264.36330	VQYBAEAOOJBSTR-QHSBEEBCSA-N	O[C@]12CCCN3CCC[C@H]([C@H]4CCCC(=O)N4C1)[C@H]23	5-Hydroxymatrine				cas	3411-37-8;	;kegg	C17069;	;formula	C15H24N2O2
chebi:103772				1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC	C29H41FN4O5	544.659	QNMRQELCDYNENZ-RFACUBCZSA-N	InChI=1S/C29H41FN4O5/c1-19-17-34(20(2)18-35)28(36)25-15-24(33-29(37)32-23-10-8-22(30)9-11-23)12-13-26(25)39-21(3)7-5-6-14-38-27(19)16-31-4/h8-13,15,19-21,27,31,35H,5-7,14,16-18H2,1-4H3,(H2,32,33,37)/t19-,20-,21-,27-/m0/s1		chebi:24995		lincs	LSM-15116;	;formula	C29H41FN4O5
chebi:131520				(1S,2R)-tranylcypromine(1+)		InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/p+1/t8-,9+/m1/s1	134.199	C9H12N	(1S,2R)-2-phenylcyclopropan-1-aminium	AELCINSCMGFISI-BDAKNGLRSA-O	[C@@H]1(C2=CC=CC=C2)[C@@H]([NH3+])C1		chebi:65296		formula	C9H12N
chebi:109652				3-hydroxy-2-naphthalenecarboxylic acid [2-(4-methyl-1-piperidinyl)-2-oxoethyl] ester		CC1CCN(CC1)C(=O)COC(=O)C2=CC3=CC=CC=C3C=C2O	C19H21NO4	FNJJBUJUTCSQHD-UHFFFAOYSA-N	InChI=1S/C19H21NO4/c1-13-6-8-20(9-7-13)18(22)12-24-19(23)16-10-14-4-2-3-5-15(14)11-17(16)21/h2-5,10-11,13,21H,6-9,12H2,1H3	327.375		chebi:25483		lincs	LSM-21080;	;formula	C19H21NO4
chebi:128419				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methoxybenzenesulfonamide		InChI=1S/C31H36F3N3O6S/c1-20-16-37(21(2)19-38)30(39)27-15-24(35-44(40,41)26-12-10-25(42-4)11-13-26)9-14-28(27)43-29(20)18-36(3)17-22-5-7-23(8-6-22)31(32,33)34/h5-15,20-21,29,35,38H,16-19H2,1-4H3/t20-,21+,29+/m1/s1	C31H36F3N3O6S	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	635.697	IIKKFGUOBGVCMI-CGQTXMLISA-N		chebi:35358		lincs	LSM-39974;	;formula	C31H36F3N3O6S
chebi:73709				(S)-2-hydroxybutyrate		AFENDNXGAFYKQO-VKHMYHEASA-M	L-2-hydroxybutanoate	L-alpha-hydroxybutanoate	CC[C@H](O)C([O-])=O	103.09660	(S)-2-hydroxybutyrate(1-)	(S)-2-hydroxybutanoate	L-2-hydroxybutyrate	C4H7O3	InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1	L-alpha-hydroxybutyrate	(2S)-2-hydroxybutanoate	(2S)-hydroxybutyrate		chebi:64552		reaxys	5728464;	;formula	C4H7O3;	;metacyc	CPD-3564
chebi:35029				Trimethylolpropane trimethacrylate		Trimethylolpropane trimethacrylate	CCC(COC(=O)C(C)=C)(COC(=O)C(C)=C)COC(=O)C(C)=C	C18H26O6	2-Ethyl-2(hydroxymethyl)-1,3-propanediol trimethacrylate	338.396	OKKRPWIIYQTPQF-UHFFFAOYSA-N	InChI=1S/C18H26O6/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3	TMPT				cas	3290-92-4;	;kegg	C14538;	;formula	C18H26O6
chebi:6063				Isotan B		Isotan B	C14H15NO7	309.272	InChI=1S/C14H15NO7/c16-6-14(20)12(18)10(17)11(22-14)13(19)21-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-12,15-18,20H,6H2/t10-,11?,12+,14-/m1/s1	OC[C@@]1(O)OC([C@@H](O)[C@@H]1O)C(=O)Oc1c[nH]c2ccccc12	KGXOHVOUKNLUNP-VFJKSUPXSA-N				cas	20307-14-6;	;kegg	C08494;	;knapsack	C00001542;	;formula	C14H15NO7
chebi:80937				Caespitol		InChI=1S/C15H25Br2ClO2/c1-13(2)10(16)8-12(19)15(4,20-13)9-5-6-14(3,18)11(17)7-9/h9-12,19H,5-8H2,1-4H3/t9-,10+,11-,12+,14-,15+/m0/s1	432.61900	C15H25Br2ClO2	ZAULPZAMCNCFDT-SYPGZIFDSA-N	CC1(C)O[C@@](C)([C@H](O)C[C@H]1Br)C1CC[C@](C)(Cl)[C@@H](Br)C1				cas	50656-64-9;	;kegg	C17111;	;knapsack	C00011654;	;formula	C15H25Br2ClO2
chebi:87297				Se-butyl pentaneselenoate		CCCC[Se]C(=O)CCCC	C9H18OSe	Se-butyl pentaneselenoate	InChI=1S/C9H18OSe/c1-3-5-7-9(10)11-8-6-4-2/h3-8H2,1-2H3	Se-butyl butanecarboselenoate	221.20000	QICNIASPGMAXAY-UHFFFAOYSA-N				reaxys	7914059;	;formula	C9H18OSe
chebi:85125				kinocoumarin		C24H28O4	5-hydroxy-8,8-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-2H,8H-pyrano[3,2-g]chromen-2-one	OPQNNWVPHFUNEH-UHFFFAOYSA-N	CC(C)(C=C)C1=Cc2c(O)c3ccc(=O)oc3c(c2OC1(C)C)C(C)(C)C=C	InChI=1S/C24H28O4/c1-9-22(3,4)16-13-15-19(26)14-11-12-17(25)27-20(14)18(23(5,6)10-2)21(15)28-24(16,7)8/h9-13,26H,1-2H2,3-8H3	380.47670				hmdb	HMDB39033;	;formula	C24H28O4
chebi:40193				1-deoxy-1-\{[2,6-dioxo-5-(5-phosphonopentyl)-1,2,3,6-tetrahydropyrimidin-4-yl]amino\}-D-ribitol		5-(6-D-RIBITYLAMINO-2,4(1H,3H)PYRIMIDINEDIONE-5-YL) PENTYL-1-PHOSPHONIC ACID	[H]OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])N([H])c1n([H])c(=O)n([H])c(=O)c1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])P(=O)(O[H])O[H]	C14H26N3O9P	411.34482	BMATWAHJJFXMFA-AXFHLTTASA-N	InChI=1S/C14H26N3O9P/c18-7-10(20)11(21)9(19)6-15-12-8(13(22)17-14(23)16-12)4-2-1-3-5-27(24,25)26/h9-11,18-21H,1-7H2,(H2,24,25,26)(H3,15,16,17,22,23)/t9-,10+,11-/m0/s1	1-deoxy-1-{[2,6-dioxo-5-(5-phosphonopentyl)-1,2,3,6-tetrahydropyrimidin-4-yl]amino}-D-ribitol				pdbechem	5YL;	;formula	C14H26N3O9P
chebi:85498				4-hydroxy-6-(13-methyl-2-oxononadecyl)pyran-2-one		C25H42O4	12-methyloctadecanoyl tetraketide pyrone	InChI=1S/C25H42O4/c1-3-4-5-12-15-21(2)16-13-10-8-6-7-9-11-14-17-22(26)18-24-19-23(27)20-25(28)29-24/h19-21,27H,3-18H2,1-2H3	GYNSQXCBPSRCAW-UHFFFAOYSA-N	406.59860	CCCCCCC(C)CCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1	4-hydroxy-6-(13-methyl-2-oxononadecyl)pyran-2-one	4-hydroxy-6-(13-methyl-2-oxononadecyl)-2H-pyran-2-one		chebi:85511		pmid	15984864;	;formula	C25H42O4
chebi:75275				tetradecyl sulfonic acid		7-ethyl-2-methylundecan-4-yl hydrogen sulfate	C14H30O4S	GROJOWHVXQYQGN-UHFFFAOYSA-N	294.45100	CCCCC(CC)CCC(CC(C)C)OS(O)(=O)=O	7-Ethyl-2-methyl-4-undecanol sulfate	Tetradecyl hydrogen sulfate	InChI=1S/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)		chebi:29281		cas	300-52-7;	;reaxys	1711795;	;formula	C14H30O4S
chebi:122268				N-[(2R,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide		C1C[C@@H]([C@@H](O[C@@H]1CCNS(=O)(=O)C2=CC=CC=C2)CO)NC(=O)C3=CN=CC=C3	InChI=1S/C20H25N3O5S/c24-14-19-18(23-20(25)15-5-4-11-21-13-15)9-8-16(28-19)10-12-22-29(26,27)17-6-2-1-3-7-17/h1-7,11,13,16,18-19,22,24H,8-10,12,14H2,(H,23,25)/t16-,18-,19-/m0/s1	419.496	CSAZNKSAKUIKBW-WDSOQIARSA-N	C20H25N3O5S				lincs	LSM-33711;	;formula	C20H25N3O5S
chebi:84929				28-methyltriacontan-1-ol		452.83930	28-methyltriacontan-1-ol	PUIXHZKOOCVFMT-UHFFFAOYSA-N	CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCO	C31H64O	InChI=1S/C31H64O/c1-3-31(2)29-27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32/h31-32H,3-30H2,1-2H3		chebi:77396		reaxys	1793081;	;formula	C31H64O
chebi:116343				N-[1-[4-[[(4-chlorophenyl)-oxomethyl]amino]phenyl]ethylideneamino]-4-pyridinecarboxamide		InChI=1S/C21H17ClN4O2/c1-14(25-26-21(28)17-10-12-23-13-11-17)15-4-8-19(9-5-15)24-20(27)16-2-6-18(22)7-3-16/h2-13H,1H3,(H,24,27)(H,26,28)	XPXVWVJSARKJSH-UHFFFAOYSA-N	392.839	C21H17ClN4O2	CC(=NNC(=O)C1=CC=NC=C1)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)Cl		chebi:22702		lincs	LSM-27797;	;formula	C21H17ClN4O2
chebi:3378				capsorubin		InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1	600.87024	all-trans-capsorubin	CC(\\C=C\\C=C(C)\\C=C\\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C	Capsorubin	GVOIABOMXKDDGU-YUURSNASSA-N	C40H56O4	(3S,5R,3'S,5'R)-3,3'-dihydroxy-kappa,kappa-carotene-6,6'-dione	(3S,3'S,5R,5'R)-3,3'-dihydroxy-kappa,kappa-carotene-6,6'-dione				beilstein	2494276;	;kegg	C08585;	;formula	C40H56O4;	;lipid_maps_instance	LMPR01070048;	;cas	470-38-2;	;knapsack	C00003764
chebi:27395		chebi:649	chebi:18976		1,2,6-tris-O-galloyl-beta-D-glucose		636.46870	InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1	O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O	1,2,6-Trigalloylglucose	LLENXGNWVNSBQG-VFTFQOQOSA-N	C27H24O18	1-O,2-O,6-O-Trigalloyl-beta-D-glucose	1,2,6-tris-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose		chebi:37576	chebi:24183		beilstein	4228809;	;cas	79886-49-0;	;kegg	C04360;	;formula	C27H24O18
chebi:60146				hexachlororhodate(2-)		hexachloridorhodate(IV)	BONXZMMIMHVBBF-UHFFFAOYSA-H	hexachloridorhodate(2-)	InChI=1S/6ClH.Rh/h6*1H;/q;;;;;;+4/p-6	[RhCl6](2-)	Cl6Rh	Cl[Rh--](Cl)(Cl)(Cl)(Cl)Cl	315.62400				gmelin	326029;	;formula	Cl6Rh
chebi:84071				C22-C26 saturated fatty acid		C22-C26 saturated fatty acids		chebi:26607		
chebi:132225				D-homocysteic acid		(2R)-2-amino-4-sulfobutyric acid	(R)-2-amino-4-sulfobutyric acid	VBOQYPQEPHKASR-GSVOUGTGSA-N	InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/t3-/m1/s1	183.184	(R)-2-amino-4-sulfobutanoic acid	(2R)-2-amino-4-sulfobutanoic acid	C4H9NO5S	OC([C@@H](CCS(O)(=O)=O)N)=O		chebi:90324		cas	56892-03-6;	;pmid	1279472	10209293	19906886;	;formula	C4H9NO5S;	;reaxys	6582338
chebi:72486				Dnp-Asn-Gln		426.33820	InChI=1S/C15H18N6O9/c16-12(22)4-3-9(15(25)26)19-14(24)10(6-13(17)23)18-8-2-1-7(20(27)28)5-11(8)21(29)30/h1-2,5,9-10,18H,3-4,6H2,(H2,16,22)(H2,17,23)(H,19,24)(H,25,26)/t9-,10-/m0/s1	VLAKYRWCMVUMIC-UWVGGRQHSA-N	DPN-Asn	C15H18N6O9	NC(=O)CC[C@H](NC(=O)[C@H](CC(N)=O)Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O	N(2)-(2,4-dinitrophenyl)-L-asparaginyl-L-glutamine		chebi:46761		pmid	22877585;	;formula	C15H18N6O9
chebi:97699				N-[(5S,6S,9S)-8-(2-cyclopropylacetyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4	C28H41N3O5	InChI=1S/C28H41N3O5/c1-18-15-31(26(32)13-20-9-10-20)19(2)17-36-24-14-22(29-27(33)21-7-5-6-8-21)11-12-23(24)28(34)30(3)16-25(18)35-4/h11-12,14,18-21,25H,5-10,13,15-17H2,1-4H3,(H,29,33)/t18-,19-,25+/m0/s1	499.643	MFGGAADVNSTJDM-XHNVNVPESA-N		chebi:24995		lincs	LSM-9078;	;formula	C28H41N3O5
chebi:41221				piperazine-1-carboxylic acid		130.14518	OC(=O)N1CCNCC1	RFIOZSIHFNEKFF-UHFFFAOYSA-N	InChI=1S/C5H10N2O2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)	piperazine-1-carboxylic acid	C5H10N2O2	N1-CARBOXYPIPERAZINE		chebi:48683		beilstein	115888;	;pdbechem	BZP;	;formula	C5H10N2O2
chebi:30474				trichlorostannate(1-)		225.06810	[SnCl3](-)	Cl3Sn	trichloridostannate(1-)	trichloridostannate(II)	InChI=1S/3ClH.Sn/h3*1H;/q;;;+2/p-3	Cl[Sn-](Cl)Cl	SnCl3(-)	HCWFRUHIOMLJCH-UHFFFAOYSA-K				gmelin	200474;	;formula	Cl3Sn
chebi:106571				N-[(5R,6S,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		VIFILZSBWJHORO-HOIFWPIMSA-N	459.579	InChI=1S/C25H37N3O5/c1-6-23(29)26-19-9-10-20-21(12-19)33-15-17(3)28(24(30)11-18-7-8-18)13-16(2)22(32-5)14-27(4)25(20)31/h9-10,12,16-18,22H,6-8,11,13-15H2,1-5H3,(H,26,29)/t16-,17-,22-/m0/s1	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)CC3CC3)C)OC)C	C25H37N3O5		chebi:24995		lincs	LSM-17929;	;formula	C25H37N3O5
chebi:64279				erythromycin B(1+)		(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12-dihydroxy-6-[3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione	InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/p+1/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1	IDRYSCOQVVUBIJ-PPGFLMPOSA-O	erythromycin B	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C	718.93530	erythromycin B cation	C37H68NO12		chebi:64290		metacyc	CPD-13805;	;formula	C37H68NO12
chebi:24624				hycanthone mesylate		hycanthone monomesylate	452.58700	hycanthone methanesulphonate	hycanthone monomethanesulphonate	hycanthone monomethanesulfonate	N-[2-(diethylamino)ethyl]-4-methoxy-9-oxoxanthene-1-amine monomethanesulfonate	CS(O)(=O)=O.CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12	1-{[2-(diethylamino)ethyl]amino}-4-(hydroxymethyl)-10H-dibenzo[b,e]thiopyran-10-one methanesulfonate	LOEQGPPJCCUXEJ-UHFFFAOYSA-N	Etrenol	InChI=1S/C20H24N2O2S.CH4O3S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20;1-5(2,3)4/h5-10,21,23H,3-4,11-13H2,1-2H3;1H3,(H,2,3,4)	hycanthone methanesulfonate	C21H28N2O5S2	N,N-diethyl-2-{[4-(hydroxymethyl)-10-oxo-10H-dibenzo[b,e]thiopyran-1-yl]amino}ethanaminium methanesulfonate				cas	23255-93-8;	;kegg	C19432;	;pmid	6815525	1206768	2499511	8375330	3104567	2503417	2266978	1618027	6408464;	;formula	C21H28N2O5S2;	;reaxys	4096157
chebi:91659				1-[(1R,4R)-5-bicyclo[2.2.1]hept-2-enyl]-1-phenyl-3-(1-piperidinyl)-1-propanol		C1CCN(CC1)CCC(C2C[C@H]3C[C@@H]2C=C3)(C4=CC=CC=C4)O	YSXKPIUOCJLQIE-BDWAOYLISA-N	C21H29NO	InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2/t17-,18+,20?,21?/m1/s1	311.462		chebi:18000		lincs	LSM-1495;	;formula	C21H29NO
chebi:66008				hederacine B		[H][C@]12CC3=C(C)C(=O)O[C@@]3(C[C@]3(C)[C@H](N)CC[C@]13C)N2C	BVSWLVMJRQRUFY-UDUPFKKZSA-N	276.37400	C16H24N2O2	InChI=1S/C16H24N2O2/c1-9-10-7-12-14(2)6-5-11(17)15(14,3)8-16(10,18(12)4)20-13(9)19/h11-12H,5-8,17H2,1-4H3/t11-,12+,14-,15-,16-/m1/s1	(5S,5aS,8R,8aS,9aR)-8-amino-3,5a,8a,10-tetramethyl-4,5,5a,6,7,8,8a,9-octahydro-2H-5,9a-epiminoazuleno[5,6-b]furan-2-one		chebi:37581	chebi:25384		reaxys	9508098;	;formula	C16H24N2O2
chebi:68110				penipanoid B		rel-(3S,3aR)-3-(4-hydroxyphenyl)-3a,4-dihydroimidazo[1,5-a]quinazolin-5(3H)-one	Oc1ccc(cc1)[C@@H]1N=CN2[C@H]1NC(=O)c1ccccc21	SCCCIBBXTCKOTC-LSDHHAIUSA-N	InChI=1S/C16H13N3O2/c20-11-7-5-10(6-8-11)14-15-18-16(21)12-3-1-2-4-13(12)19(15)9-17-14/h1-9,14-15,20H,(H,18,21)/t14-,15+/m0/s1	279.29330	C16H13N3O2				pmid	21495659;	;formula	C16H13N3O2;	;reaxys	21548731
chebi:109836				N-[[4-(2,3-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2-methylbenzamide		C18H17Cl2N3O2	378.253	InChI=1S/C18H17Cl2N3O2/c1-11-6-3-4-7-13(11)18(25)23-22-12(2)10-16(24)21-15-9-5-8-14(19)17(15)20/h3-9H,10H2,1-2H3,(H,21,24)(H,23,25)	CC1=CC=CC=C1C(=O)NN=C(C)CC(=O)NC2=C(C(=CC=C2)Cl)Cl	YGVPPZWKNMHULZ-UHFFFAOYSA-N		chebi:13248		lincs	LSM-21264;	;formula	C18H17Cl2N3O2
chebi:109467				(3-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[d]imidazol-2-yl)-phenylmethanone		InChI=1S/C15H16N2O2/c18-14(11-7-3-1-4-8-11)15-16-12-9-5-2-6-10-13(12)17(15)19/h1,3-4,7-8,19H,2,5-6,9-10H2	C15H16N2O2	256.300	C1CCC2=C(CC1)N(C(=N2)C(=O)C3=CC=CC=C3)O	MTUBOZOUYQCLOH-UHFFFAOYSA-N		chebi:76224		lincs	LSM-20864;	;formula	C15H16N2O2
chebi:9967				Vernomygdin		InChI=1S/C19H24O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,9,12-15,18,22H,3-5,7-8H2,1-2H3/b11-6-/t12-,13+,14-,15+,18-,19-/m1/s1	CC(C)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC\\C(CO[C@H]3O)=C\\[C@H]2OC(=O)C(=C)[C@H]12	C19H24O7	Vernomygdin	XFUPYBHPEVBTJS-ULYHCOEVSA-N	364.390		chebi:37581		cas	21871-14-7;	;kegg	C09585;	;knapsack	C00003390;	;formula	C19H24O7
chebi:49042				3-nitropropan-1-ol		105.09260	OCCC[N+]([O-])=O	C3H7NO3	3-nitropropan-1-ol	3-nitropropanol	YISPKQZWSIMXMX-UHFFFAOYSA-N	3-nitro-1-propanol	InChI=1S/C3H7NO3/c5-3-1-2-4(6)7/h5H,1-3H2				beilstein	1746958;	;cas	25182-84-7;	;formula	C3H7NO3
chebi:112810				1-[4-(diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea		415.432	InChI=1S/C18H20F3N3O3S/c1-3-24(4-2)28(26,27)16-10-8-14(9-11-16)22-17(25)23-15-7-5-6-13(12-15)18(19,20)21/h5-12H,3-4H2,1-2H3,(H2,22,23,25)	CCN(CC)S(=O)(=O)C1=CC=C(C=C1)NC(=O)NC2=CC=CC(=C2)C(F)(F)F	CZUSITLIFNHQMO-UHFFFAOYSA-N	C18H20F3N3O3S		chebi:35358		lincs	LSM-24220;	;formula	C18H20F3N3O3S
chebi:16087		chebi:14465	chebi:24884		isocitrate(3-)		3-carboxylato-2,3-dideoxypentarate	1-hydroxytricarballylate	isocitrate	InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3	OC(C(CC([O-])=O)C([O-])=O)C([O-])=O	189.09970	C6H5O7	ODBLHEXUDAPZAU-UHFFFAOYSA-K	1-hydroxypropane-1,2,3-tricarboxylate		chebi:27092		kegg	C00311;	;hmdb	HMDB00193;	;formula	C6H5O7;	;gmelin	329802;	;beilstein	3971277;	;reaxys	3971277;	;metacyc	Isocitrate
chebi:37774				cyclo-nonaoxidotrimolybdate(2-)		hexaoxidotri-mu-oxido-triangulo-trimolybdate(3Mo--Mo)(2-)	Mo3O9	[Mo3O6(mu-O)3](2-)	InChI=1S/3Mo.9O/q;;;;;;;;;;2*-1	[Mo3O9](2-)	XANKEDIWVADWTG-UHFFFAOYSA-N	431.81460	[O-][Mo]1(=O)O[Mo]([O-])(=O)O[Mo](=O)(=O)O1	cyclo-tri-mu-oxido-tris(dioxidomolybdate)(2-)				gmelin	2426764;	;formula	Mo3O9
chebi:39240				(E,Z)-alpha-farnesene		(3E,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene	InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12-	CXENHBSYCFFKJS-DZKMRSEMSA-N	CC(C)=CCC\\C(C)=C/C\\C=C(/C)C=C	C15H24	204.35106		chebi:39236		beilstein	1840982;	;formula	C15H24
chebi:44070				5-[(methylamino)methyl]uridine 5'-(dihydrogen phosphate)		5-[(methylamino)methyl]uridine 5'-(dihydrogen phosphate)	NLAYVTPUNIVXFK-FDDDBJFASA-N	(2R,4S)-1-[(4R)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]-5-[(METHYLAMINO)METHYL]-1,2,3,4-TETRAHYDROPYRIMIDINE-2,4-DIOL-5'-MONOPHOSPHATE	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H])n1c([H])c(c(=O)n([H])c1=O)C([H])([H])N([H])C([H])([H])[H]	367.24920	C11H18N3O9P	InChI=1S/C11H18N3O9P/c1-12-2-5-3-14(11(18)13-9(5)17)10-8(16)7(15)6(23-10)4-22-24(19,20)21/h3,6-8,10,12,15-16H,2,4H2,1H3,(H,13,17,18)(H2,19,20,21)/t6-,7-,8-,10-/m1/s1		chebi:27232		pdbechem	MNU;	;formula	C11H18N3O9P
chebi:124467				2-[(5-formyl-2-methoxyphenyl)methylthio]-3-pyridinecarboxylic acid		303.335	BFVCQFSXFVYHBP-UHFFFAOYSA-N	InChI=1S/C15H13NO4S/c1-20-13-5-4-10(8-17)7-11(13)9-21-14-12(15(18)19)3-2-6-16-14/h2-8H,9H2,1H3,(H,18,19)	C15H13NO4S	COC1=C(C=C(C=C1)C=O)CSC2=C(C=CC=N2)C(=O)O		chebi:33859		lincs	LSM-35909;	;formula	C15H13NO4S
chebi:78886				2-tert-butylhydroquinone		2-tert-butylbenzene-1,4-diol	tert-Butyl-1,4-benzenediol	2-Tertiary-butylhydroquinone	tert-Butylhydroquinone	TBHQ	C10H14O2	166.21700	CC(C)(C)c1cc(O)ccc1O	2-t-Butyl-1,4-benzenediol	tertiary-Butylhydroquinone	2-tert-Butyl(1,4)hydroquinone	t-Butylhydroquinone	BGNXCDMCOKJUMV-UHFFFAOYSA-N	t-Butyl hydroquinone	2-(1,1-Dimethylethyl)-1,4-benzenediol	Mono-tert-butylhydroquinone	InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3	Mono-tertiarybutylhydroquinone	2-tert-Butyl-1,4-benzenediol	MTBHQ	2-t-Butylhydroquinone				wikipedia	Tert-Butylhydroquinone;	;lincs	LSM-36677;	;hmdb	HMDB32062;	;formula	C10H14O2;	;cas	1948-33-0;	;reaxys	637923
chebi:49204				(+)-guaia-6,9-diene		InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14-,15-/m0/s1	guaia-6,9-diene	(1S,3aR,8aR)-1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,6,8a-hexahydroazulene	[H][C@@]12CC[C@H](C)[C@]1([H])C=C(CC=C2C)C(C)C	RCMUGHFHXFHKNW-QEJZJMRPSA-N	(1S,3aR,8aR)-7-isopropyl-1,4-dimethyl-1,2,3,3a,6,8a-hexahydroazulene	C15H24	204.35106		chebi:49206		beilstein	2716394;	;formula	C15H24
chebi:116134				5-(4-morpholinylsulfonyl)-2-(1-piperidinyl)benzoic acid [2-[[(3-methylbutylamino)-oxomethyl]amino]-2-oxoethyl] ester		524.632	InChI=1S/C24H36N4O7S/c1-18(2)8-9-25-24(31)26-22(29)17-35-23(30)20-16-19(36(32,33)28-12-14-34-15-13-28)6-7-21(20)27-10-4-3-5-11-27/h6-7,16,18H,3-5,8-15,17H2,1-2H3,(H2,25,26,29,31)	XJJZJGLIVVMNRP-UHFFFAOYSA-N	C24H36N4O7S	CC(C)CCNC(=O)NC(=O)COC(=O)C1=C(C=CC(=C1)S(=O)(=O)N2CCOCC2)N3CCCCC3				lincs	LSM-27590;	;formula	C24H36N4O7S
chebi:101982				(2R,3R,4R)-2-cyano-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide		InChI=1S/C21H27N3O2/c1-2-12-23-21(26)24-18(13-22)20(19(24)14-25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h6,8-11,18-20,25H,2-5,7,12,14H2,1H3,(H,23,26)/t18-,19-,20+/m0/s1	CCCNC(=O)N1[C@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO	C21H27N3O2	353.459	BSUDBHASFVKNIG-SLFFLAALSA-N				lincs	LSM-13343;	;formula	C21H27N3O2
chebi:16000		chebi:14223	chebi:42323	chebi:23979	chebi:272066	chebi:4880		ethanolamine		beta-ethanolamine	Aethanolamin	2-Amino-ethanol	ETA	2-aminoethanol	Ethanolamine	MEA	InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2	MONOETHANOLAMINE	glycinol	2-aminoethyl alcohol	HZAXFHJVJLSVMW-UHFFFAOYSA-N	NCCO	beta-aminoethanol	2-aminoethan-1-ol	2-Hydroxyethylamine	C2H7NO	beta-hydroxyethylamine	Hea	beta-aminoethyl alcohol	1-amino-2-hydroxyethane	2-amino-1-ethanol	Aminoethanol	monoethanolamine	61.08312	colamine		chebi:23981	chebi:15734	chebi:32877		wikipedia	Ethanolamine;	;um-bbd_compid	c0594;	;pdbechem	ETA;	;kegg	C00189	D05074;	;formula	C2H7NO;	;cas	141-43-5;	;knapsack	C00007279;	;reaxys	505944;	;beilstein	505944;	;hmdb	HMDB00149;	;gmelin	1650;	;drugbank	DB03994;	;pmid	6196640	6708049	3654008	15149650	12834252	10930630	24023812
chebi:41374				N-[(1R)-1-(4-carbamimidoylbenzyl)-2-oxo-2-piperidin-1-ylethyl]-N(2)-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-L-alpha-asparagine		[H]OC(=O)C([H])([H])[C@]([H])(N([H])S(=O)(=O)c1c(c([H])c(OC([H])([H])[H])c(c1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])c1c([H])c([H])c(c([H])c1[H])C(\\N([H])[H])=N\\[H]	N-[(1R)-1-(4-carbamimidoylbenzyl)-2-oxo-2-piperidin-1-ylethyl]-N~2~-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-L-alpha-asparagine	[N-[N-(4-METHOXY-2,3,6-TRIMETHYLPHENYLSULFONYL)-L-ASPARTYL]-D-(4-AMIDINO-PHENYLALANYL)]-PIPERIDINE	InChI=1S/C29H39N5O7S/c1-17-14-24(41-4)18(2)19(3)26(17)42(39,40)33-22(16-25(35)36)28(37)32-23(29(38)34-12-6-5-7-13-34)15-20-8-10-21(11-9-20)27(30)31/h8-11,14,22-23,33H,5-7,12-13,15-16H2,1-4H3,(H3,30,31)(H,32,37)(H,35,36)/t22-,23+/m0/s1	C29H39N5O7S	601.71546	ZOXOKTJHZSUHRJ-XZOQPEGZSA-N		chebi:35358		pdbechem	CCR;	;formula	C29H39N5O7S
chebi:88494				epsilon-(gamma-glutamyl)lysine		N(epsilon)-(gamma-Glutamyl)-lysine	L-gamma-glutamyl-L-epsilon-lysine	gamma-glutamyl-epsilon-lysine	C11H21N3O5	JPKNLFVGUZRHOB-YUMQZZPRSA-N	InChI=1S/C11H21N3O5/c12-7(10(16)17)3-1-2-6-14-9(15)5-4-8(13)11(18)19/h7-8H,1-6,12-13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1	epsilon-(L-gamma-glutamyl)-L-lysine	N(6)-L-gamma-Glutamyl-L-lysine	epsilon-(gamma-L-Glutamyl)-L-lysine	N(6)-L-gamma-glutamyl-L-lysine	O=C(CC[C@H](N)C(O)=O)NCCCC[C@H](N)C(O)=O	275.302	epsilon-(gamma-Glutamyl)lysine	gamma-Glu-epsilon-Lys		chebi:16232		cas	17105-15-6;	;hmdb	HMDB03869;	;reaxys	6583819;	;formula	C11H21N3O5
chebi:120060				N-[[6-cyano-5-(ethylamino)-3-methyl-2-pyrazinyl]methyl]-N-phenylacetamide		C17H19N5O	InChI=1S/C17H19N5O/c1-4-19-17-15(10-18)21-16(12(2)20-17)11-22(13(3)23)14-8-6-5-7-9-14/h5-9H,4,11H2,1-3H3,(H,19,20)	PYXLLRIFIPALBS-UHFFFAOYSA-N	CCNC1=C(N=C(C(=N1)C)CN(C2=CC=CC=C2)C(=O)C)C#N	309.366		chebi:13248	chebi:22160		lincs	LSM-31503;	;formula	C17H19N5O
chebi:73689				methyl isobutyrate		COC(=O)C(C)C	InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3	102.13170	C5H10O2	BHIWKHZACMWKOJ-UHFFFAOYSA-N	methyl 2-methylpropanoate		chebi:4986		cas	547-63-7;	;patent	WO8302940	EP0101719;	;reaxys	1740720;	;formula	C5H10O2;	;pmid	19746921
chebi:97544				2-fluoro-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		479.567	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C	DHNAZJFKQHWVTC-ZOCZFRKYSA-N	C23H30FN3O5S	InChI=1S/C23H30FN3O5S/c1-15-12-25-16(2)14-32-20-11-17(26-33(29,30)22-8-6-5-7-19(22)24)9-10-18(20)23(28)27(3)13-21(15)31-4/h5-11,15-16,21,25-26H,12-14H2,1-4H3/t15-,16-,21+/m1/s1		chebi:24995		lincs	LSM-8923;	;formula	C23H30FN3O5S
chebi:9456				Terpenoid EA-I		InChI=1S/C30H40O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h10-14,19-21,23-25,31,33-34H,2,6-9,15-16H2,1,3-5H3/b11-10+,13-12+/t19-,20-,21-,23-,24+,25-,26-,27+,28?,29-,30+/m1/s1	Terpenoid EA-I	Simplexin, 22,23,24,25-tetradehydro-	CZCPFHFUOUQBDL-NBYZGKQKSA-N	CCCCC\\C=C\\C=C\\C12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]5(O)[C@@H](C=C(C)C5=O)[C@@]4(O1)[C@H](C)C[C@@]3(O2)C(C)=C	528.635	Excoecariatoxin	C30H40O8				cas	92219-48-2;	;kegg	C09198;	;knapsack	C00003490;	;formula	C30H40O8
chebi:109572				2-amino-5-[diethylamino(oxo)methyl]-4-methyl-3-thiophenecarboxylic acid propan-2-yl ester		C14H22N2O3S	DTTKSMRPORHRTD-UHFFFAOYSA-N	CCN(CC)C(=O)C1=C(C(=C(S1)N)C(=O)OC(C)C)C	InChI=1S/C14H22N2O3S/c1-6-16(7-2)13(17)11-9(5)10(12(15)20-11)14(18)19-8(3)4/h8H,6-7,15H2,1-5H3	298.403				lincs	LSM-21000;	;formula	C14H22N2O3S
chebi:39912				3,5-dihydroxybenzoic acid		alpha-Resorcylic acid	InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)	C7H6O4	3,5-dihydroxybenzoic acid	OC(=O)c1cc(O)cc(O)c1	UYEMGAFJOZZIFP-UHFFFAOYSA-N	154.12010		chebi:23778		wikipedia	3\,5-Dihydroxybenzoic_acid;	;hmdb	HMDB13677;	;formula	C7H6O4;	;cas	99-10-5;	;metacyc	CPD0-1274;	;pmid	22770225;	;reaxys	2207864
chebi:80999				Glucoarabin		507.644	InChI=1S/C17H33NO10S3/c1-30(23)10-8-6-4-2-3-5-7-9-13(18-28-31(24,25)26)29-17-16(22)15(21)14(20)12(11-19)27-17/h12,14-17,19-22H,2-11H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+,30?/m1/s1	UZAVCHRZWLGWMH-FMDIWTLESA-N	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/CCCCCCCCCS(C)=O	C17H33NO10S3	9-Methylsulfinylnonyl glucosinolate		chebi:79316		kegg	C17272;	;formula	C17H33NO10S3
chebi:98977				N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide		InChI=1S/C26H28F3N3O6/c1-32-20-8-7-18(12-23(33)30-14-26(27,28)29)38-22(20)13-37-21-9-6-16(11-19(21)25(32)35)31-24(34)15-4-3-5-17(10-15)36-2/h3-6,9-11,18,20,22H,7-8,12-14H2,1-2H3,(H,30,33)(H,31,34)/t18-,20+,22-/m1/s1	RKECGHSSKXUWCJ-KAGYGMCKSA-N	535.513	C26H28F3N3O6	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)OC)CC(=O)NCC(F)(F)F		chebi:22702		lincs	LSM-10356;	;formula	C26H28F3N3O6
chebi:98076				3-fluoro-N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		CFNBOAHXJHVCOD-YGKZAACZSA-N	InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-10-9-20(27-24(30)18-7-6-8-19(26)11-18)12-21(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C	457.539	C25H32FN3O4		chebi:24995		lincs	LSM-9455;	;formula	C25H32FN3O4
chebi:107324				4-methylbenzenesulfonic acid [2-[(diaminomethylidenehydrazinylidene)methyl]phenyl] ester		CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2C=NN=C(N)N	KCHFGJOXPLWNIY-UHFFFAOYSA-N	InChI=1S/C15H16N4O3S/c1-11-6-8-13(9-7-11)23(20,21)22-14-5-3-2-4-12(14)10-18-19-15(16)17/h2-10H,1H3,(H4,16,17,19)	C15H16N4O3S	332.379		chebi:83352		lincs	LSM-18678;	;formula	C15H16N4O3S
chebi:127060				(2R,3R)-8-(1-cyclohexenyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		481.603	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC(=CC=C4)F)[C@@H](C)CO	C28H36FN3O3	InChI=1S/C28H36FN3O3/c1-19-15-32(20(2)18-33)28(34)25-13-23(22-9-5-4-6-10-22)14-30-27(25)35-26(19)17-31(3)16-21-8-7-11-24(29)12-21/h7-9,11-14,19-20,26,33H,4-6,10,15-18H2,1-3H3/t19-,20+,26+/m1/s1	AVFCLOVKAROERI-GOHWNWGWSA-N				lincs	LSM-38623;	;formula	C28H36FN3O3
chebi:80378				9,10-Dihydroxyanthracene		C14H10O2	210.22800	PCFMUWBCZZUMRX-UHFFFAOYSA-N	InChI=1S/C14H10O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8,15-16H	9,10-Anthracenediol	Oc1c2ccccc2c(O)c2ccccc12				cas	4981-66-2;	;kegg	C16206;	;formula	C14H10O2
chebi:3530				Celosianin II		MPMOZJNSLITZSA-VSOFAJKKSA-N	InChI=1S/C40H42N2O22/c1-59-24-10-15(2-4-22(24)44)3-5-27(46)62-33-31(50)30(49)32(38(57)58)63-40(33)64-34-29(48)28(47)26(14-43)61-39(34)60-25-12-17-11-21(37(55)56)42(20(17)13-23(25)45)7-6-16-8-18(35(51)52)41-19(9-16)36(53)54/h2-8,10,12-13,19,21,26,28-34,39-40,43,47-50H,9,11,14H2,1H3,(H6,44,45,46,51,52,53,54,55,56,57,58)/t19-,21-,26+,28+,29-,30-,31-,32-,33+,34+,39+,40-/m0/s1	C40H42N2O22	Celosianin II	COc1cc(\\C=C\\C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3C[C@@H](C([O-])=O)\\[N+](=C/C=C4C[C@H](NC(=C\\4)C(O)=O)C(O)=O)c3cc2O)C(O)=O)ccc1O	902.763				cas	114847-18-6;	;kegg	C08542;	;knapsack	C00001586;	;formula	C40H42N2O22
chebi:84781				alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe(2-)		methyl 6-O-sulfonato-alpha-D-glucosyl-(1->4)-6-O-sulfonato-beta-D-glucoside	methyl 6-O-sulfonato-4-O-(6-O-sulfonato-alpha-D-glucosyl)-beta-D-glucoside	alpha-D-Glc6S-(1->4)-beta-D-Glc6SOMe(2-)	C13H22O17S2	CO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]2O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	methyl 6-O-sulfonato-4-O-(6-O-sulfonato-alpha-D-glucopyranosyl)-beta-D-glucopyranoside	InChI=1S/C13H24O17S2/c1-25-12-10(18)8(16)11(5(29-12)3-27-32(22,23)24)30-13-9(17)7(15)6(14)4(28-13)2-26-31(19,20)21/h4-18H,2-3H2,1H3,(H,19,20,21)(H,22,23,24)/p-2/t4-,5-,6-,7+,8-,9-,10-,11-,12-,13-/m1/s1	JTMVJCHSEQXVQH-AGVQYRFFSA-L	514.43500	methyl 6-O-sulfonato-alpha-D-glucopyranosyl-(1->4)-6-O-sulfonato-beta-D-glucopyranoside		chebi:58958		pmid	22846255;	;formula	C13H22O17S2
chebi:126781				LSM-38344		CN1CCCC(=O)N(C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C	QFSKOESEFSVCGT-DZFGPLHGSA-N	InChI=1S/C23H31N3O5/c1-25-11-4-5-22(27)26(2)15-21-20(29-3)9-7-17(31-21)10-12-30-19-8-6-16(14-24)13-18(19)23(25)28/h6,8,13,17,20-21H,4-5,7,9-12,15H2,1-3H3/t17-,20-,21+/m0/s1	C23H31N3O5	429.510		chebi:24995		lincs	LSM-38344;	;formula	C23H31N3O5
chebi:114900				N2-[[4-(dimethylamino)phenyl]methylideneamino]-N4-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine		CC1=C(C(=NC(=N1)NN=CC2=CC=C(C=C2)N(C)C)NC3=CC=C(C=C3)OC)[N+](=O)[O-]	MQAYHVCYUJWVEG-UHFFFAOYSA-N	C21H23N7O3	InChI=1S/C21H23N7O3/c1-14-19(28(29)30)20(24-16-7-11-18(31-4)12-8-16)25-21(23-14)26-22-13-15-5-9-17(10-6-15)27(2)3/h5-13H,1-4H3,(H2,23,24,25,26)	421.453		chebi:51683		lincs	LSM-26363;	;formula	C21H23N7O3
chebi:34310				(24S)-24-hydroxycholesterol		InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C	(24S)-24-Hydroxycholesterol	Cholest-5-ene-3,24-diol	Cerebrosterol	(24S)-hydroxycholesterol	24-Hydroxycholesterol	402.65294	C27H46O2	cholest-5-en-3beta,24S-diol	IOWMKBFJCNLRTC-XWXSNNQWSA-N	24S-hydroxy-cholesterol	(24S)-cholest-5-ene-3beta,24-diol		chebi:50515		beilstein	3218472;	;cas	474-73-7;	;kegg	C13550;	;formula	C27H46O2;	;lipid_maps_instance	LMST01010019
chebi:101066				3-chloro-N-[(2S,3R)-4-[(4-fluorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide		C22H30ClFN2O6S2	C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC	537.068	KNLROJRONDBMAV-JKSBSHDWSA-N	InChI=1S/C22H30ClFN2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-7-5-6-18(23)12-21)22(32-4)14-25(3)33(28,29)20-10-8-19(24)9-11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17+,22-/m0/s1		chebi:35358		lincs	LSM-12438;	;formula	C22H30ClFN2O6S2
chebi:51375				singlet methanediyl		HZVOZRGWRWCICA-UHFFFAOYSA-N	[H][C][H]	14.02658	dihydridocarbon(2.) (singlet)	singlet carbene	CH2	InChI=1S/CH2/h1H2		chebi:29357		formula	CH2
chebi:108048				2-sulfanylidene-1,3-dithiole-4,5-dicarboxylic acid dimethyl ester		UZKKFHMMXWDIPD-UHFFFAOYSA-N	COC(=O)C1=C(SC(=S)S1)C(=O)OC	C7H6O4S3	250.319	InChI=1S/C7H6O4S3/c1-10-5(8)3-4(6(9)11-2)14-7(12)13-3/h1-2H3				lincs	LSM-19425;	;formula	C7H6O4S3
chebi:63497				3-epi-digoxigenin		3alpha,12beta,14-trihydroxy-5beta-card-20(22)-enolide	InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15-,16-,17-,18+,19-,21+,22+,23+/m1/s1	3-epidigoxigenin	C23H34O5	SHIBSTMRCDJXLN-DYQFMBOASA-N	[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](O)C2	(3alpha,5beta,12beta)-3,12,14-trihydroxycard-20(22)-enolide	390.51310	3alpha,12beta,14-trihydroxy-5beta,14beta-card-20(22)-enolide		chebi:36835		cas	465-14-5;	;reaxys	96478;	;formula	C23H34O5;	;pmid	7739045
chebi:106785				N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		561.735	DKJIIKWCTXJSNY-FPZRTEDSSA-N	C29H43N3O6S	InChI=1S/C29H43N3O6S/c1-21-18-32(22(2)20-33)29(34)26-17-24(30-39(35,36)25-12-7-6-8-13-25)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-31(4)5/h6-8,12-15,17,21-23,28,30,33H,9-11,16,18-20H2,1-5H3/t21-,22+,23+,28-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-18140;	;formula	C29H43N3O6S
chebi:102132				1-cyclohexyl-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		550.733	InChI=1S/C32H46N4O4/c1-23-20-36(18-17-25-11-7-5-8-12-25)24(2)22-40-29-16-15-27(34-32(38)33-26-13-9-6-10-14-26)19-28(29)31(37)35(3)21-30(23)39-4/h5,7-8,11-12,15-16,19,23-24,26,30H,6,9-10,13-14,17-18,20-22H2,1-4H3,(H2,33,34,38)/t23-,24-,30+/m0/s1	ONZMGLOOFFOJCP-FOUYOVOOSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4	C32H46N4O4		chebi:24995		lincs	LSM-13491;	;formula	C32H46N4O4
chebi:129894				(6R,7R,8S)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C26H25N3O3	LURUAEVVSCDZBN-JBRSBNLGSA-N	427.496	InChI=1S/C26H25N3O3/c1-17-4-2-3-5-21(17)18-6-8-19(9-7-18)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)20-10-12-27-13-11-20/h2-13,22-23,25,30H,14-16H2,1H3/t22-,23+,25+/m0/s1	CC1=CC=CC=C1C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=NC=C5				lincs	LSM-41445;	;formula	C26H25N3O3
chebi:62203				glucosyl-(heptosyl)2-4-phosphoheptosyl-(KDO)2-lipid A		QHKUHEQURQLSFA-WAOODQFWSA-N	InChI=1S/C137H249N2O65P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)187-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)192-124-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)186-99(155)67-61-55-49-43-36-30-24-18-12-6)128(184-81-95-107(161)123(191-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(189-95)204-207(180,181)182)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)190-96(122(124)202-205(174,175)176)82-185-136(134(170)171)74-93(199-137(135(172)173)73-87(147)105(159)118(200-137)89(149)76-141)121(120(201-136)91(151)78-143)196-133-115(169)126(127(203-206(177,178)179)119(195-133)90(150)77-142)198-132-114(168)125(197-131-112(166)108(162)106(160)94(79-144)188-131)113(167)117(194-132)92(152)80-183-130-111(165)109(163)110(164)116(193-130)88(148)75-140/h83-96,103-133,140-152,159-169H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,170,171)(H,172,173)(H2,174,175,176)(H2,177,178,179)(H2,180,181,182)/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113-,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126-,127-,128-,129-,130+,131-,132-,133-,136-,137-/m1/s1	3057.344	[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)[C@H](CO)O)O)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@@H]([C@H](O[C@@H]([C@H]4OP(=O)(O)O)[C@H](CO)O)O[C@@H]5[C@@H](C[C@](O[C@@]5([C@@H](CO)O)[H])(OC[C@@H]6[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O6)C(O)=O)O[C@]8(C(O)=O)C[C@@H](O)[C@H]([C@](O8)([C@H](O)CO)[H])O)O	C137H249N2O65P3	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[alpha-D-glucopyranosyl-(1->3)-[L-glycero-D-manno-heptopyranosyl-(1->7)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose		chebi:25051	chebi:87659	chebi:87691		formula	C137H249N2O65P3
chebi:16769		chebi:11637	chebi:19746		2-oxoglutaramate		InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/p-1	alpha-ketoglutaramate	COJBGNAUUSNXHX-UHFFFAOYSA-M	5-amino-2,5-dioxopentanoate	144.10548	C5H6NO4	2-oxoglutaramate	NC(=O)CCC(=O)C([O-])=O		chebi:35179		cas	18465-19-5;	;kegg	C00940;	;formula	C5H6NO4
chebi:123745				1-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		598.750	STYUMYTXFXXJJW-WLCCTRHUSA-N	InChI=1S/C33H47FN4O5/c1-22-18-38(23(2)21-39)32(40)29-17-28(36-33(41)35-27-12-10-26(34)11-13-27)14-15-30(29)43-24(3)7-5-6-16-42-31(22)20-37(4)19-25-8-9-25/h10-15,17,22-25,31,39H,5-9,16,18-21H2,1-4H3,(H2,35,36,41)/t22-,23+,24+,31-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CC4	C33H47FN4O5		chebi:24995		lincs	LSM-35187;	;formula	C33H47FN4O5
chebi:80449				trans-2-Enoyl-OPC8-CoA		C39H62N7O18P3S	CC\\C=C/C[C@H]1[C@@H](CCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O	WDBPMRZYBZCIQE-PZZPGARMSA-N	1041.93200	InChI=1S/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,11,14,23-26,28,32-34,38,50-51H,4,6-8,10,12-13,15-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-,14-11+/t25-,26-,28+,32+,33+,34?,38+/m0/s1				kegg	C16328;	;formula	C39H62N7O18P3S
chebi:57753				vindolinium(1+)		vindolinium cation	InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/p+1/t19-,20+,21+,23+,24-,25-/m0/s1	C25H33N2O6	457.53930	[H][C@@]12N(C)c3cc(OC)ccc3[C@]11CC[NH+]3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@@]13[H]	vindoline	methyl 4beta-acetyloxy-3beta-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidin-9-ium-3alpha-carboxylate	CXBGOBGJHGGWIE-IYJDUVQVSA-O				formula	C25H33N2O6
chebi:68824				alpha-D-ribose 1-methylphosphonate 5-triphosphate		UXNHAIRVTPGNPL-KVTDHHQDSA-N	InChI=1S/C6H16O16P4/c1-23(9,10)20-6-5(8)4(7)3(19-6)2-18-25(14,15)22-26(16,17)21-24(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H,14,15)(H,16,17)(H2,11,12,13)/t3-,4-,5-,6-/m1/s1	CP(O)(=O)O[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O	5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-1-O-[hydroxy(methyl)phosphoryl]-alpha-D-ribofuranose	C6H16O16P4	468.07670		chebi:26563		pmid	22089136;	;formula	C6H16O16P4;	;metacyc	CPD0-2479
chebi:37454		chebi:2330	chebi:20817		9,10-phenanthroquinone		Phenanthrenequinone	Phenanthraquinone	9,10-Phenanthroquinone	9,10-Phenanthrenedione	208.21212	C14H8O2	InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H	YYVYAPXYZVYDHN-UHFFFAOYSA-N	phenanthrene-9,10-dione	O=C1C(=O)c2ccccc2-c2ccccc12	9,10-phenanthrenequinone				cas	84-11-7;	;beilstein	608838;	;kegg	C03243;	;formula	C14H8O2;	;um-bbd_compid	c0511
chebi:30875				4-(oxaloamino)benzoic acid		QHLBZSTXMLUZKR-UHFFFAOYSA-N	209.15562	4-[(carboxycarbonyl)amino]benzoic acid	OC(=O)C(=O)Nc1ccc(cc1)C(O)=O	C9H7NO5	4-(oxaloamino)benzoic acid	InChI=1S/C9H7NO5/c11-7(9(14)15)10-6-3-1-5(2-4-6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)		chebi:37813		beilstein	2847265;	;formula	C9H7NO5
chebi:87089				2-O-(alpha-D-glucosyl)-sn-glycerol 3-phosphate(2-)		OC[C@H](COP([O-])([O-])=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C9H17O11P	2-O-(alpha-D-glucopyranosyl)-sn-glycerol 3-phosphate	PLJAVYDLNJODGD-NZJLWHDDSA-L	332.19950	(2R)-2-(alpha-D-glucopyranosyloxy)-3-hydroxypropyl phosphate	InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6-,7+,8-,9+/m1/s1				metacyc	CPD-18011;	;formula	C9H17O11P
chebi:123150				5-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-furancarboxamide		CCC1=NN=C(S1)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)Cl	333.794	InChI=1S/C15H12ClN3O2S/c1-2-13-18-19-15(22-13)17-14(20)12-8-7-11(21-12)9-3-5-10(16)6-4-9/h3-8H,2H2,1H3,(H,17,19,20)	UKRYSXLSWSVBHE-UHFFFAOYSA-N	C15H12ClN3O2S				lincs	LSM-34592;	;formula	C15H12ClN3O2S
chebi:109345				2-(4-chlorophenyl)-5-(2-oxolanylmethylamino)-4-oxazolecarbonitrile		303.744	CTAHOIKHXVKLQS-UHFFFAOYSA-N	C15H14ClN3O2	C1CC(OC1)CNC2=C(N=C(O2)C3=CC=C(C=C3)Cl)C#N	InChI=1S/C15H14ClN3O2/c16-11-5-3-10(4-6-11)14-19-13(8-17)15(21-14)18-9-12-2-1-7-20-12/h3-6,12,18H,1-2,7,9H2				lincs	LSM-20743;	;formula	C15H14ClN3O2
chebi:77031				(2S,3S)-beta-methylphenylalanine		(betaS)-beta-methyl-L-phenylalanine	erythro-(2S,3S)-2-amino-3-phenylbutanoic acid	C[C@H]([C@H](N)C(O)=O)c1ccccc1	179.21570	C10H13NO2	InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m0/s1	(2S,3S)-3-methylphenylalanine	(2S,3S)-2-amino-3-phenylbutanoic acid	(3S)-3-methyl-L-phenylalanine	IRZQDMYEJPNDEN-CBAPKCEASA-N		chebi:83822		pmid	19731276;	;reaxys	2834345;	;formula	C10H13NO2;	;metacyc	CPD-15345
chebi:60957				colneleate		(8E)-9-[(1E,3Z)-nona-1,3-dien-1-yloxy]non-8-enoate	(8E,1'E,3'Z)-9-(1',3'-nonadienyloxy)-8-nonenoate	CCCCC\\C=C/C=C/O\\C=C\\CCCCCCC([O-])=O	C18H29O3	InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/p-1/b10-7-,16-13+,17-14+	HHZKKFXQEIBVEV-CXXUKANQSA-M	293.42110	colneleate	colneleic acid anion	colneleate anion		chebi:76567	chebi:61413	chebi:59203	chebi:57560		pmid	11696374	15670154	17085514;	;formula	C18H29O3
chebi:9741				Tripelennamine		Tripelennamine	UFLGIAIHIAPJJC-UHFFFAOYSA-N	CN(C)CCN(Cc1ccccc1)c1ccccn1	255.359	C16H21N3	InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3				cas	91-81-6;	;lincs	LSM-3271;	;kegg	C07180	D08645;	;formula	C16H21N3
chebi:17279		chebi:21791	chebi:12617	chebi:7342	chebi:12618	chebi:21792		N-succinyl-LL-2,6-diaminopimelic acid		N-Succinyl-LL-2,6-diaminopimelate	InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7-/m0/s1	N-Succinyl-L-2,6-diaminopimelate	N-Succinyl-L-2,6-diaminoheptanedioate	N-Succinyl-LL-2,6-diaminoheptanedioate	290.26990	(2S,6S)-2-amino-6-(3-carboxypropanamido)heptanedioic acid	N[C@@H](CCC[C@H](NC(=O)CCC(O)=O)C(O)=O)C(O)=O	GLXUWZBUPATPBR-BQBZGAKWSA-N	C11H18N2O7		chebi:27093		kegg	C04421;	;knapsack	C00007597;	;formula	C11H18N2O7
chebi:133710				1-icosatrienoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-eicosatrienoyl-sn-glycero-3-phosphoethanolamine zwitterion	1-eicosatrienoyl-GPE	1-icosatrienoyl-GPE	PE(20:3)	GPE(20:3)	1-dihomolinolenoyl-GPE	GPE(20:3/0:0)	LPE(20:3/0:0)	LPE(20:3)	PE(20:3/0:0)		chebi:64381		
chebi:36814				5-methoxyvalerophenone		5-methoxy-1-phenylpentan-1-one	C12H16O2	GMRYZTZQKPZDLK-UHFFFAOYSA-N	COCCCCC(=O)c1ccccc1	192.25424	InChI=1S/C12H16O2/c1-14-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3		chebi:76224		beilstein	2046709;	;formula	C12H16O2
chebi:40741		chebi:32981	chebi:40733		(S)-atrolactic acid		InChI=1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m0/s1	C[C@@](O)(C(O)=O)c1ccccc1	C9H10O3	NWCHELUCVWSRRS-VIFPVBQESA-N	(2S)-2-hydroxy-2-phenylpropanoic acid	(S)-ATROLACTIC ACID	166.17390		chebi:50392		beilstein	2208529;	;drugbank	DB07381;	;pdbechem	APG;	;formula	C9H10O3	166.17390
chebi:68558				ticagrelor		CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1	(1S,2S,3R,5S)-3-[7-{[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol	ticagrelor	522.56800	AZD 6140	C23H28F2N6O4S	InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1	AZD-6140	OEKWJQXRCDYSHL-FNOIDJSQSA-N	Brilinta	(1S,2S,3R,5S)-3-(7-((1R,2S)-2-(3,4-Difluorophenyl)cyclopropylamino)-5-(propylthio)-3H-(1,2,3)triazolo(4,5-d)pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol	AZD6140		chebi:46789	chebi:35683		kegg	D09017;	;hmdb	HMDB15702;	;formula	C23H28F2N6O4S;	;cas	274693-27-5;	;patent	WO2012085665;	;reaxys	15468079;	;pmid	22991347
chebi:114135				(2S)-2-[(4R,5R)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C21H27FN2O4S/c1-14-12-24(15(2)13-25)29(26,27)21-9-8-16(17-6-4-5-7-18(17)22)10-19(21)28-20(14)11-23-3/h4-10,14-15,20,23,25H,11-13H2,1-3H3/t14-,15+,20+/m1/s1	DTSMYPYKMZUDTF-SIFCLUCFSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@H]1CNC)[C@@H](C)CO	C21H27FN2O4S	422.515				lincs	LSM-25566;	;formula	C21H27FN2O4S
chebi:64993				inositol phosphophytoceramide(1-)		C11H19NO12PR2	388.24180	inositol phosphorylceramide	inositol phosphophytoceramide	OC([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O	inositol phosphorylceramide(1-)		chebi:64916		formula	C11H19NO12PR2
chebi:75647				procyanidin B2 3'-O-gallate		VLFKNLZNDSEVBZ-BTWXELLASA-N	O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1	(-)-epicatechin-(4beta->8)-(-)-epicatechin-3'-O-gallate	(2R,2'R,3R,3'R,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,5,5',7,7'-pentahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3'-yl 3,4,5-trihydroxybenzoate	InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2/t28-,31-,33-,34-,35-/m1/s1	C37H30O16	730.62450		chebi:37576		reaxys	4903080;	;formula	C37H30O16;	;pmid	17226517
chebi:100900				4-chloro-N-[(2R,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide		InChI=1S/C23H31ClF2N2O4S/c1-16(23(32-4)14-27(3)13-18-11-20(25)7-10-22(18)26)12-28(17(2)15-29)33(30,31)21-8-5-19(24)6-9-21/h5-11,16-17,23,29H,12-15H2,1-4H3/t16-,17-,23-/m1/s1	C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@@H](CN(C)CC2=C(C=CC(=C2)F)F)OC	UIWWHFNWICLZIF-SEPYTNNBSA-N	505.020	C23H31ClF2N2O4S		chebi:35358		lincs	LSM-12274;	;formula	C23H31ClF2N2O4S
chebi:102074				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C19H26N2O6S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4CC4	410.486	InChI=1S/C19H26N2O6S/c1-28(24,25)21-12-4-5-16-14(6-12)15-7-13(26-17(10-22)19(15)27-16)8-18(23)20-9-11-2-3-11/h4-6,11,13,15,17,19,21-22H,2-3,7-10H2,1H3,(H,20,23)/t13-,15-,17-,19+/m0/s1	YSCGDHRCRJHNHR-YMFLFHJQSA-N		chebi:35358		lincs	LSM-13434;	;formula	C19H26N2O6S
chebi:86343				1-propanoylproline		1-propionyl-pyrrolidine-2-carboxylic acid	1-propanoylproline	DAOGFHQPAHSMQS-UHFFFAOYSA-N	InChI=1S/C8H13NO3/c1-2-7(10)9-5-3-4-6(9)8(11)12/h6H,2-5H2,1H3,(H,11,12)	171.19370	CCC(=O)N1CCCC1C(O)=O	C8H13NO3		chebi:46701	chebi:83925		reaxys	3946577;	;formula	C8H13NO3
chebi:127958				(1R,5S)-7-(4-pyridin-4-ylphenyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane		C24H22F3N3	409.448	JNUFHWRNTAJLAP-AIZNXBIQSA-N	C1[C@@H]2C([C@@H](N2CC3=CC=CC=C3C(F)(F)F)CN1)C4=CC=C(C=C4)C5=CC=NC=C5	InChI=1S/C24H22F3N3/c25-24(26,27)20-4-2-1-3-19(20)15-30-21-13-29-14-22(30)23(21)18-7-5-16(6-8-18)17-9-11-28-12-10-17/h1-12,21-23,29H,13-15H2/t21-,22+,23?				lincs	LSM-39514;	;formula	C24H22F3N3
chebi:25567				nitrous acid		47.01348	[NO(OH)]	nitrosyl hydroxide	dioxonitric acid	IOVCWXUNBOPUCH-UHFFFAOYSA-N	[H]ON=O	InChI=1S/HNO2/c2-1-3/h(H,2,3)	hydroxidooxidonitrogen	HNO2	hydrogen dioxonitrate(1-)	nitrous acid				cas	7782-77-6;	;pdbechem	NO2;	;kegg	C00088;	;gmelin	983;	;formula	HNO2
chebi:82590				7,12-Dimethylbenz[a]anthracene 5,6-oxide		InChI=1S/C20H16O/c1-11-13-7-3-4-8-14(13)12(2)18-17(11)15-9-5-6-10-16(15)19-20(18)21-19/h3-10,19-20H,1-2H3	DMBA-5,6-epoxide	Cc1c2C3OC3c3ccccc3-c2c(C)c2ccccc12	272.34040	C20H16O	HVGNLIKFFBYBQM-UHFFFAOYSA-N		chebi:32955		cas	39834-38-3;	;kegg	C19604;	;formula	C20H16O
chebi:123335				6-amino-4-(1-cyclohex-2-enyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile		C1CC=CC(C1)C2C(=C(OC3=NNC(=C23)C4=CC=CS4)N)C#N	InChI=1S/C17H16N4OS/c18-9-11-13(10-5-2-1-3-6-10)14-15(12-7-4-8-23-12)20-21-17(14)22-16(11)19/h2,4-5,7-8,10,13H,1,3,6,19H2,(H,20,21)	324.402	C17H16N4OS	CSUSGCVWHUAESF-UHFFFAOYSA-N				lincs	LSM-34778;	;formula	C17H16N4OS
chebi:103496				1-[[(3S,9R,10R)-16-[[anilino(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		C33H49N5O6	YYAGCQUXHYGTOT-DUXAABNJSA-N	611.773	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	InChI=1S/C33H49N5O6/c1-22(2)34-33(42)37(6)20-30-23(3)19-38(24(4)21-39)31(40)28-18-27(36-32(41)35-26-13-8-7-9-14-26)15-16-29(28)44-25(5)12-10-11-17-43-30/h7-9,13-16,18,22-25,30,39H,10-12,17,19-21H2,1-6H3,(H,34,42)(H2,35,36,41)/t23-,24+,25+,30+/m1/s1		chebi:24995		lincs	LSM-14840;	;formula	C33H49N5O6
chebi:85347				N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid		C7H11N3O4	N[C@@H](CNC(=O)\\C=C\\C(N)=O)C(O)=O	N(beta)-Fumarylcarboxyamido-2,3-diaminopropionic acid	201.17990	N(3)-fumaramoyl-3-amino-L-alanine	N(3)-fumaramoyl-L-2,3-diaminopropanoic acid	3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-L-alanine	TXNRYTCUNXUNFH-QPHDTYRISA-N	InChI=1S/C7H11N3O4/c8-4(7(13)14)3-10-6(12)2-1-5(9)11/h1-2,4H,3,8H2,(H2,9,11)(H,10,12)(H,13,14)/b2-1+/t4-/m0/s1		chebi:51751		cas	91235-43-7;	;metacyc	CPD-17544;	;formula	C7H11N3O4;	;pmid	19807062
chebi:36946		chebi:46065	chebi:29331	chebi:35015		thiourea		thiocarbamide	THIOUREA	thiourea	76.12194	Thioharnstoff	2-thiourea	carbonothioic diamide	thiocarbonic acid diamide	tu	aminothioamide	Thiokarbamid	UMGDCJDMYOKAJW-UHFFFAOYSA-N	Thiourea	InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)	CH4N2S	NC(N)=S	aminothiocarboxamide	H2NC(S)NH2	Thiocarbamid				wikipedia	Thiourea;	;cas	62-56-6;	;pdbechem	TOU;	;kegg	C14415;	;gmelin	1604;	;formula	76.12194	CH4N2S;	;beilstein	605327;	;patent	US2560596	US2173067	US2357149	US2393917	US2552584;	;reaxys	605327;	;pmid	12102173
chebi:68337				4-hydroxy-2-methoxyphenyl 1-O-beta-D-glucopyranoside		COc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C13H18O8	LWEHRPZXRYZMDC-UJPOAAIJSA-N	302.27720	InChI=1S/C13H18O8/c1-19-8-4-6(15)2-3-7(8)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1	4-hydroxy-2-methoxyphenyl beta-D-glucopyranoside		chebi:35618	chebi:22798		pmid	21192716;	;formula	C13H18O8;	;reaxys	36597
chebi:112915				1-tert-butyl-3-[(4-methylphenyl)sulfonylamino]thiourea		CC1=CC=C(C=C1)S(=O)(=O)NNC(=S)NC(C)(C)C	C12H19N3O2S2	HFUMYSBDWSPAGF-UHFFFAOYSA-N	InChI=1S/C12H19N3O2S2/c1-9-5-7-10(8-6-9)19(16,17)15-14-11(18)13-12(2,3)4/h5-8,15H,1-4H3,(H2,13,14,18)	301.431		chebi:35358		lincs	LSM-24325;	;formula	C12H19N3O2S2
chebi:76888				alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->2)-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp-(1->3)]-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp		alpha-D-mannosyl-(1->2)-[alpha-D-mannosyl-(1->2)-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl-(1->3)]-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-beta-D-glucose	1607.42250	alpha-D-Man-(1->2)-[alpha-D-Man-(1->2)-beta-D-Man-(1->3)-beta-D-Man-(1->3)-alpha-L-Rha-(1->3)-beta-D-Glc-(1->3)]-beta-D-Man-(1->3)-beta-D-Man-(1->3)-alpha-L-Rha-(1->3)-beta-D-Glc	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@H]5O)[C@H]4O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O	ZRAALSFBQQVOMB-KHFICIAESA-N	alpha-D-mannopyranosyl-(1->2)-[alpha-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranose	C60H102O49	InChI=1S/C60H102O49/c1-11-21(69)42(37(85)54(91-11)103-44-26(74)16(6-64)93-51(90)36(44)84)101-57-41(89)47(29(77)19(9-67)97-57)106-60-50(109-53-35(83)32(80)24(72)14(4-62)95-53)48(30(78)20(10-68)100-60)107-58-39(87)45(27(75)17(7-65)98-58)104-55-38(86)43(22(70)12(2)92-55)102-56-40(88)46(28(76)18(8-66)96-56)105-59-49(33(81)25(73)15(5-63)99-59)108-52-34(82)31(79)23(71)13(3-61)94-52/h11-90H,3-10H2,1-2H3/t11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41-,42+,43+,44-,45-,46-,47-,48-,49-,50-,51+,52+,53+,54-,55-,56-,57-,58-,59-,60-/m0/s1				pmid	24248772;	;formula	C60H102O49
chebi:110920				4-chloro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		InChI=1S/C31H46ClN3O6S/c1-6-16-34(5)20-30-22(2)19-35(23(3)21-36)31(37)28-18-26(33-42(38,39)27-13-10-25(32)11-14-27)12-15-29(28)41-24(4)9-7-8-17-40-30/h10-15,18,22-24,30,33,36H,6-9,16-17,19-21H2,1-5H3/t22-,23+,24-,30-/m1/s1	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	C31H46ClN3O6S	XCNKIYRWXFRDDY-UTSVKBTJSA-N	624.234		chebi:24995		lincs	LSM-22364;	;formula	C31H46ClN3O6S
chebi:93597				2-[[4-[2-[(2-methylpropan-2-yl)oxy]anilino]-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol		C19H28N6O2	InChI=1S/C19H28N6O2/c1-19(2,3)27-15-9-5-4-8-14(15)21-17-22-16(20-10-13-26)23-18(24-17)25-11-6-7-12-25/h4-5,8-9,26H,6-7,10-13H2,1-3H3,(H2,20,21,22,23,24)	YLYZGVPSUIZOCY-UHFFFAOYSA-N	372.465	CC(C)(C)OC1=CC=CC=C1NC2=NC(=NC(=N2)N3CCCC3)NCCO		chebi:35618		lincs	LSM-4051;	;formula	C19H28N6O2
chebi:68679				dTDP-6-deoxy-beta-L-talose		InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11+,12+,13+,15+/m0/s1	thymidine 5'-[3-(6-deoxy-beta-L-talopyranosyl) dihydrogen diphosphate]	dTDP-6-deoxy-L-talose	C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O	548.32960	ZOSQFDVXNQFKBY-ONRKHWABSA-N	C16H26N2O15P2		chebi:17307		kegg	C03187;	;pmid	20667525	10702238;	;formula	C16H26N2O15P2
chebi:94504				4-(4-chloro-2-methylphenoxy)-N-hydroxybutanamide		C11H14ClNO3	243.687	InChI=1S/C11H14ClNO3/c1-8-7-9(12)4-5-10(8)16-6-2-3-11(14)13-15/h4-5,7,15H,2-3,6H2,1H3,(H,13,14)	CC1=C(C=CC(=C1)Cl)OCCCC(=O)NO	JHSXDAWGLCZYSM-UHFFFAOYSA-N		chebi:35618		lincs	LSM-5292;	;formula	C11H14ClNO3
chebi:104682				N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h6-8,12-15,17,21-23,28,31,34H,9-11,16,18-20H2,1-5H3/t21-,22+,23-,28-/m0/s1	589.746	C30H43N3O7S	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	SCSZUZCJLHTTSJ-KYALDGGBSA-N		chebi:24995		lincs	LSM-16045;	;formula	C30H43N3O7S
chebi:86709				lignin cw compound-2008		COC=1C=C(C=CC1O)C2C3C(C(C=4C=CC(=C(C4)OC)O)OC3=O)C(=O)O2	DNJFYRXUTBVKIJ-UHFFFAOYSA-N	C20H18O8	InChI=1S/C20H18O8/c1-25-13-7-9(3-5-11(13)21)17-15-16(20(24)27-17)18(28-19(15)23)10-4-6-12(22)14(8-10)26-2/h3-8,15-18,21-22H,1-2H3	386.10016753599996				formula	C20H18O8
chebi:122954				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		SVPAUNQWUYQQNC-WKABAGCOSA-N	C23H28N2O7S	476.545	InChI=1S/C23H28N2O7S/c1-30-19-6-4-3-5-14(19)12-24-22(27)11-16-10-18-17-9-15(25-33(2,28)29)7-8-20(17)32-23(18)21(13-26)31-16/h3-9,16,18,21,23,25-26H,10-13H2,1-2H3,(H,24,27)/t16-,18+,21-,23-/m0/s1	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C		chebi:35358		lincs	LSM-34397;	;formula	C23H28N2O7S
chebi:117622				N-[[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		C31H45N3O7S	VOOFHSDUWYITSP-RWJVBYDYSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-42(5,38)39)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)30(36)17-25-12-7-6-8-13-25/h6-8,12-15,18,22-24,29,32,35H,9-11,16-17,19-21H2,1-5H3/t22-,23-,24-,29-/m1/s1	603.772		chebi:24995		lincs	LSM-29071;	;formula	C31H45N3O7S
chebi:32324				beta-Hydroxy-L-tyrosyl-[pcp]		beta-Hydroxy-L-tyrosyl-[pcp]	N[C@@H](C(O)c1ccc(O)cc1)C(=O)S[*]	C9H10NO3SR				kegg	C12462;	;formula	C9H10NO3SR
chebi:104800				1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C34H52N4O6	JCVAFPCEYZSYDX-XPZOENDESA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	InChI=1S/C34H52N4O6/c1-23(2)35-34(41)36-28-13-16-31-30(18-28)33(40)38(25(4)22-39)19-24(3)32(43-17-9-8-10-26(5)44-31)21-37(6)20-27-11-14-29(42-7)15-12-27/h11-16,18,23-26,32,39H,8-10,17,19-22H2,1-7H3,(H2,35,36,41)/t24-,25-,26+,32+/m1/s1	612.801		chebi:24995		lincs	LSM-16163;	;formula	C34H52N4O6
chebi:125774				N'-(2-aminophenyl)-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide		697.788	IMOPPOUSPRBUCB-TZNXZYKKSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	InChI=1S/C37H46F3N5O5/c1-24-20-45(25(2)23-46)36(49)29-19-28(42-34(47)11-5-4-6-12-35(48)43-31-10-8-7-9-30(31)41)17-18-32(29)50-33(24)22-44(3)21-26-13-15-27(16-14-26)37(38,39)40/h7-10,13-19,24-25,33,46H,4-6,11-12,20-23,41H2,1-3H3,(H,42,47)(H,43,48)/t24-,25-,33-/m0/s1	C37H46F3N5O5				lincs	LSM-37343;	;formula	C37H46F3N5O5
chebi:65990				Guttiferone A (rel-(+))		C38H50O6	CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C(=O)C(C(=O)c1ccc(O)c(O)c1)=C2O	QKKRBNPMUBNTPA-GHCWVHGPSA-N	InChI=1S/C38H50O6/c1-23(2)11-10-18-36(9)28(14-12-24(3)4)22-37(19-16-25(5)6)33(42)31(32(41)27-13-15-29(39)30(40)21-27)34(43)38(36,35(37)44)20-17-26(7)8/h11-13,15-17,21,28,39-40,42H,10,14,18-20,22H2,1-9H3/t28-,36+,37-,38+/m0/s1	602.80000				pmid	17960072;	;formula	C38H50O6
chebi:126077				(6R,7S,8S)-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C24H31N3O4/c1-2-3-4-5-18-6-8-19(9-7-18)24-20-14-26(16-23(30)27(20)21(24)17-28)22(29)15-25-10-12-31-13-11-25/h6-9,20-21,24,28H,2-3,10-17H2,1H3/t20-,21+,24-/m0/s1	MEZRSQVRRGLIAD-IMSXRSKXSA-N	C24H31N3O4	425.522	CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CN4CCOCC4				lincs	LSM-37644;	;formula	C24H31N3O4
chebi:127180				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		InChI=1S/C36H39F3N4O4/c1-23-19-43(24(2)22-44)34(45)18-27-17-29(40-35(46)41-31-10-6-8-26-7-4-5-9-30(26)31)15-16-32(27)47-33(23)21-42(3)20-25-11-13-28(14-12-25)36(37,38)39/h4-17,23-24,33,44H,18-22H2,1-3H3,(H2,40,41,46)/t23-,24-,33+/m0/s1	648.716	HMCLAGFKTYIJCB-YHJOQWEYSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC=C(C=C5)C(F)(F)F)[C@@H](C)CO	C36H39F3N4O4				lincs	LSM-38740;	;formula	C36H39F3N4O4
chebi:132025				21-HDoHE(1-)		C22H31O3	C(C([O-])=O)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C(C)O	343.481	(4Z,7Z,10Z,13Z,16Z,19Z)-21-hydroxydocosahexaenoate	IXAMNXQQWDOFMN-NZONWQNASA-M	21-hydroxy-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate	InChI=1S/C22H32O3/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22(24)25/h2,4-5,7-8,10-11,13-14,16-17,19,21,23H,3,6,9,12,15,18,20H2,1H3,(H,24,25)/p-1/b4-2-,7-5-,10-8-,13-11-,16-14-,19-17-	(4Z,7Z,10Z,13Z,16Z,19Z)-21-hydroxydocosa-4,7,10,13,16,19-hexaenoate		chebi:84497	chebi:131867	chebi:57560		pmid	18577768;	;formula	C22H31O3
chebi:38872				1,8-dichloro-perfluorooctane		470.96545	InChI=1S/C8Cl2F16/c9-7(23,24)5(19,20)3(15,16)1(11,12)2(13,14)4(17,18)6(21,22)8(10,25)26	FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl	C8Cl2F16	GFQXWORJCNTDPU-UHFFFAOYSA-N	PFDCO	1,8-dichloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane				beilstein	2483941;	;formula	C8Cl2F16
chebi:128597				2-cyclopropyl-1-[(2S,3S)-2-(hydroxymethyl)-1-[oxo(2-pyrazinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		C1CC1CC(=O)N2CC3(C2)[C@H]([C@H](N3C(=O)C4=NC=CN=C4)CO)C5=CC=CC=C5	C22H24N4O3	392.452	XBOTZEFHLHFOPH-QUCCMNQESA-N	InChI=1S/C22H24N4O3/c27-12-18-20(16-4-2-1-3-5-16)22(13-25(14-22)19(28)10-15-6-7-15)26(18)21(29)17-11-23-8-9-24-17/h1-5,8-9,11,15,18,20,27H,6-7,10,12-14H2/t18-,20+/m1/s1				lincs	LSM-40151;	;formula	C22H24N4O3
chebi:25331				methyl pentanoate		Methyl valerianate	FEMA 2752	Methyl ester of pentanoic acid	C6H12O2	CCCCC(=O)OC	Valeric acid methyl ester	Pentanoic acid, methyl ester	Methyl valerate	Methyl N-valerate	methyl pentanoate	HNBDRPTVWVGKBR-UHFFFAOYSA-N	116.159	N-Valeric acid methyl ester	InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3	Valeric acid, methyl ester		chebi:35748		cas	624-24-8;	;wikipedia	Methyl_pentanoate;	;hmdb	HMDB31207;	;pmid	17314143;	;formula	C6H12O2
chebi:29903				dioxidoiodine(1+)		FMCPNGBIBHWOGD-UHFFFAOYSA-N	InChI=1S/IO2/c2-1-3/q+1	IO2(+)	dioxidoiodine(1+)	158.90327	[IO2](+)	O=[I+]=O	IO2				gmelin	323178;	;formula	IO2
chebi:61206				2-hexenoic acid		hex-2-enoic acids	alpha,beta-hexenoic acid	NIONDZDPPYHYKY-UHFFFAOYSA-N	Hex-2-ensaeure	C6:1, n-4	alpha.beta-Hexensaeure	114.14240	InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)	[H]C(CCC)=C([H])C(O)=O	2-hexenoic acids	C6H10O2	beta-propylacrylic acid	hex-2-enoic acid		chebi:24580		reaxys	1720441;	;formula	C6H10O2
chebi:92073				2-bromo-N-phenylbenzamide		InChI=1S/C13H10BrNO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)	BHHGABOCAHPYMA-UHFFFAOYSA-N	C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2Br	C13H10BrNO	276.129		chebi:22702		lincs	LSM-2067;	;formula	C13H10BrNO
chebi:116438				N-[3-(cyclohexylthio)propyl]-2-[[5-methyl-2-(3-methylphenyl)-4-oxazolyl]methylsulfinyl]acetamide		448.645	InChI=1S/C23H32N2O3S2/c1-17-8-6-9-19(14-17)23-25-21(18(2)28-23)15-30(27)16-22(26)24-12-7-13-29-20-10-4-3-5-11-20/h6,8-9,14,20H,3-5,7,10-13,15-16H2,1-2H3,(H,24,26)	C23H32N2O3S2	CC1=CC=CC(=C1)C2=NC(=C(O2)C)CS(=O)CC(=O)NCCCSC3CCCCC3	GXZOPNFPXQZSTG-UHFFFAOYSA-N				lincs	LSM-27892;	;formula	C23H32N2O3S2
chebi:129248				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		ULSHRNFHFOMVNH-PIMCHDTMSA-N	C36H45F3N4O5	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	670.763	InChI=1S/C36H45F3N4O5/c1-24-20-43(25(2)23-44)35(46)31-19-30(41-34(45)28-14-16-40-17-15-28)12-13-32(31)48-26(3)7-5-6-18-47-33(24)22-42(4)21-27-8-10-29(11-9-27)36(37,38)39/h8-17,19,24-26,33,44H,5-7,18,20-23H2,1-4H3,(H,41,45)/t24-,25+,26-,33+/m1/s1		chebi:24995		lincs	LSM-40799;	;formula	C36H45F3N4O5
chebi:67380				syringaldehyde		4-hydroxy-3,5-dimethoxybenzaldehyde	C9H10O4	COc1cc(C=O)cc(OC)c1O	InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3	182.17330	KCDXJAYRVLXPFO-UHFFFAOYSA-N		chebi:24673	chebi:51681		wikipedia	Syringaldehyde;	;formula	C9H10O4;	;cas	134-96-3;	;patent	RU94026845;	;pmid	23918689	22880723	23360707	21542597	21417387;	;reaxys	784514
chebi:93328				N-(4-ethylphenyl)-4-[(1-methyl-2-oxo-4-quinolinyl)oxy]butanamide		IRHOLYQPTHMLMO-UHFFFAOYSA-N	InChI=1S/C22H24N2O3/c1-3-16-10-12-17(13-11-16)23-21(25)9-6-14-27-20-15-22(26)24(2)19-8-5-4-7-18(19)20/h4-5,7-8,10-13,15H,3,6,9,14H2,1-2H3,(H,23,25)	CCC1=CC=C(C=C1)NC(=O)CCCOC2=CC(=O)N(C3=CC=CC=C32)C	C22H24N2O3	364.438				lincs	LSM-3688;	;formula	C22H24N2O3
chebi:126724				LSM-38287		InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20+,21+,22-/m0/s1	KKWAEGUSNQIREC-PVBJTCARSA-N	C25H35N3O6	C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC	473.563		chebi:24995		lincs	LSM-38287;	;formula	C25H35N3O6
chebi:67408				N-trans-feruloyl-3-methoxytyramine		(2E)-3-(4-Hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]acrylamide	COc1cc(CCNC(=O)\\C=C\\c2ccc(O)c(OC)c2)ccc1O	InChI=1S/C19H21NO5/c1-24-17-11-13(3-6-15(17)21)5-8-19(23)20-10-9-14-4-7-16(22)18(12-14)25-2/h3-8,11-12,21-22H,9-10H2,1-2H3,(H,20,23)/b8-5+	GRXBVKANHNUZNL-VMPITWQZSA-N	343.37370	C19H21NO5		chebi:24689		pmid	21500777;	;formula	C19H21NO5
chebi:115996				N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		InChI=1S/C25H35N3O5S/c1-17-7-10-21(11-8-17)34(30,31)26-20-9-12-22-23(13-20)33-16-19(3)27(4)14-18(2)24(32-6)15-28(5)25(22)29/h7-13,18-19,24,26H,14-16H2,1-6H3/t18-,19+,24+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C	489.630	C25H35N3O5S	GCVUEFRAKHDCHL-XLNZFTOWSA-N		chebi:24995		lincs	LSM-27452;	;formula	C25H35N3O5S
chebi:85409				1-heptadecanoyl-sn-glycero-3-phosphoethanolamine		C22H46NO7P	(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl heptadecanoate	lysophosphatidylethanolamine 17:0	PE(17:0/0:0)	RVNBVQKDPQVSOY-OAQYLSRUSA-N	467.57690	InChI=1S/C22H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23/h21,24H,2-20,23H2,1H3,(H,26,27)/t21-/m1/s1	CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN	1-heptadecanoyl-glycero-3-phosphoethanolamine		chebi:29017		formula	C22H46NO7P;	;lipid_maps_instance	LMGP02050030
chebi:79894				2-Chlorobenzhydrol		C13H11ClO	InChI=1S/C13H11ClO/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,13,15H	JGDRELLAZGINQM-UHFFFAOYSA-N	218.67900	OC(c1ccccc1)c1ccccc1Cl				kegg	C15393;	;formula	C13H11ClO
chebi:101504				N-[(5R,6R,9S)-8-[(4-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C27H34FN3O5	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=C(C=C3)F)C)OC)C	DLQPGZNWCDDUSB-YTZAWJCFSA-N	499.575	InChI=1S/C27H34FN3O5/c1-6-25(32)29-21-11-12-22-23(13-21)36-16-18(3)31(26(33)19-7-9-20(28)10-8-19)14-17(2)24(35-5)15-30(4)27(22)34/h7-13,17-18,24H,6,14-16H2,1-5H3,(H,29,32)/t17-,18+,24+/m1/s1		chebi:24995		lincs	LSM-12867;	;formula	C27H34FN3O5
chebi:47349				N-(\{(2S,4R)-4-[(4-chlorobenzyl)oxy]pyrrolidin-2-yl\}methyl)isoquinoline-5-sulfonamide		RLNNFNGBXLTQOB-RBUKOAKNSA-N	C21H22ClN3O3S	431.93650	N-({(2S,4R)-4-[(4-chlorobenzyl)oxy]pyrrolidin-2-yl}methyl)isoquinoline-5-sulfonamide	InChI=1S/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)14-28-19-10-18(24-13-19)12-25-29(26,27)21-3-1-2-16-11-23-9-8-20(16)21/h1-9,11,18-19,24-25H,10,12-14H2/t18-,19+/m0/s1	[H]N1C([H])([H])[C@]([H])(OC([H])([H])c2c([H])c([H])c(Cl)c([H])c2[H])C([H])([H])[C@@]1([H])C([H])([H])N([H])S(=O)(=O)c1c([H])c([H])c([H])c2c([H])nc([H])c([H])c12				pdbechem	CQP;	;formula	C21H22ClN3O3S
chebi:109348				N-(4-bromo-2-fluorophenyl)-1-methylsulfonyl-4-piperidinecarboxamide		C13H16BrFN2O3S	379.246	InChI=1S/C13H16BrFN2O3S/c1-21(19,20)17-6-4-9(5-7-17)13(18)16-12-3-2-10(14)8-11(12)15/h2-3,8-9H,4-7H2,1H3,(H,16,18)	XOJFXDQXLFPMRW-UHFFFAOYSA-N	CS(=O)(=O)N1CCC(CC1)C(=O)NC2=C(C=C(C=C2)Br)F		chebi:13248		lincs	LSM-20746;	;formula	C13H16BrFN2O3S
chebi:95509				4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		FGMBKJAJBFHUEJ-BOSRLCDASA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	InChI=1S/C32H35N3O5/c1-22-18-35(23(2)21-36)31(37)28-16-26(11-7-10-24-8-5-4-6-9-24)17-33-30(28)40-29(22)20-34(3)19-25-12-14-27(15-13-25)32(38)39/h4-6,8-9,12-17,22-23,29,36H,10,18-21H2,1-3H3,(H,38,39)/t22-,23-,29-/m0/s1	541.639	C32H35N3O5		chebi:22723		lincs	LSM-6888;	;formula	C32H35N3O5
chebi:102357				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		441.478	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CN=CC=C4	C23H27N3O6	InChI=1S/C23H27N3O6/c1-30-13-22(29)26-15-4-5-19-17(7-15)18-8-16(31-20(12-27)23(18)32-19)9-21(28)25-11-14-3-2-6-24-10-14/h2-7,10,16,18,20,23,27H,8-9,11-13H2,1H3,(H,25,28)(H,26,29)/t16-,18+,20+,23-/m0/s1	HQZJCXNXJWTAKA-MVIJMRCYSA-N				lincs	LSM-13709;	;formula	C23H27N3O6
chebi:50246		chebi:64233		1-hydroxylimonen-2-one		168.23284	2-Hydroxy-2-methyl-5-(1-methylethenyl)cyclohexanone	CC(=C)C1CCC(C)(O)C(=O)C1	1-Hydroxymenth-8-en-2-one	InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3	2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohexanone	2-hydroxy-5-isopropenyl-2-methylcyclohexanone	C10H16O2	1-hydroxylimonen-2-one	JEQLRDRDFLXSHY-UHFFFAOYSA-N	1-hydroxy-p-menth-8-en-2-one		chebi:52396		beilstein	6288974;	;kegg	C18019;	;reaxys	6288974;	;formula	C10H16O2;	;metacyc	1-Hydroxy-2-oxolimonenes
chebi:104386				N-[(5R,6R,9S)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		OQUNXXZCDPSMLO-WYEJZRMESA-N	493.596	InChI=1S/C28H35N3O5/c1-18-15-31(27(33)21-10-11-21)19(2)17-36-24-14-22(29-26(32)20-8-6-5-7-9-20)12-13-23(24)28(34)30(3)16-25(18)35-4/h5-9,12-14,18-19,21,25H,10-11,15-17H2,1-4H3,(H,29,32)/t18-,19+,25+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4	C28H35N3O5		chebi:24995		lincs	LSM-15750;	;formula	C28H35N3O5
chebi:82361				N-Nitrosomethylvinylamine		C3H6N2O	CN(C=C)N=O	86.09250	AWZVYNHQGTZJIH-UHFFFAOYSA-N	InChI=1S/C3H6N2O/c1-3-5(2)4-6/h3H,1H2,2H3				cas	4549-40-0;	;kegg	C19282;	;formula	C3H6N2O
chebi:50270				pantoprazole sodium		405.35276	YNWDKZIIWCEDEE-UHFFFAOYSA-N	Protonix	InChI=1S/C16H14F2N3O4S.Na/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;/h3-7,15H,8H2,1-2H3;/q-1;+1	sodium 5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl}benzimidazol-1-ide	[Na+].COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC	Protium	Citrel	C16H14F2N3NaO4S				cas	138786-67-1;	;drugbank	DB00213;	;beilstein	5372611;	;formula	C16H14F2N3NaO4S
chebi:110841				N-[(5R,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide		InChI=1S/C29H39N3O5/c1-19-15-32(16-21-9-10-21)20(2)18-37-26-14-23(30-28(33)22-7-6-8-24(13-22)35-4)11-12-25(26)29(34)31(3)17-27(19)36-5/h6-8,11-14,19-21,27H,9-10,15-18H2,1-5H3,(H,30,33)/t19-,20+,27-/m0/s1	C29H39N3O5	509.638	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	MBZIAPCTYFYNLY-VKIDHGPPSA-N		chebi:24995		lincs	LSM-22285;	;formula	C29H39N3O5
chebi:104526				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@@H]1C)C)OC)C	486.562	C25H34N4O6	InChI=1S/C25H34N4O6/c1-7-23(30)29-12-15(2)22(33-6)13-28(5)25(32)19-9-8-18(11-21(19)34-14-16(29)3)26-24(31)20-10-17(4)35-27-20/h8-11,15-16,22H,7,12-14H2,1-6H3,(H,26,31)/t15-,16+,22-/m1/s1	ILZDYFIBDLQWDD-ZMPRRUGASA-N		chebi:24995		lincs	LSM-15890;	;formula	C25H34N4O6
chebi:16600		chebi:19701	chebi:43999	chebi:6772		mesaconic acid		(2E)-2-methylbut-2-enedioic acid	(E)-2-Methyl-2-butenedioic acid	Citronic acid	Methylfumaric acid	2-methylfumaric acid	130.09874	Mesaconic acid	HNEGQIOMVPPMNR-NSCUHMNNSA-N	trans-2-Methyl-2-butenedioic acid	InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+	C5H6O4	(E)-Citraconic acid	trans-1-Propene-1,2-dicarboxylic acid	C\\C(=C/C(O)=O)C(O)=O		chebi:35692		wikipedia	Mesaconic_acid;	;pdbechem	MEZ;	;kegg	C01732;	;hmdb	HMDB00749;	;formula	C5H6O4;	;cas	498-24-8;	;pmid	6452974	6778884	16744171;	;reaxys	1722680
chebi:63456				trionic acid derivative		trionic acid derivatives		chebi:63441		formula	
chebi:74374				phosphatidylinositol 38:1(1-)		C47H88O13P	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	PI 38:1	PI(38:1)	phosphatidylinositol(38:1)	891.5962121		chebi:57880		formula	C47H88O13P
chebi:125771				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		C36H49N3O7S	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	667.858	FWFWXVPGFYLMOP-FCSDHKMCSA-N	InChI=1S/C36H49N3O7S/c1-26-22-39(27(2)25-40)36(41)33-21-30(37-47(42,43)32-12-7-6-8-13-32)16-19-34(33)46-28(3)11-9-10-20-45-35(26)24-38(4)23-29-14-17-31(44-5)18-15-29/h6-8,12-19,21,26-28,35,37,40H,9-11,20,22-25H2,1-5H3/t26-,27-,28-,35-/m1/s1		chebi:24995		lincs	LSM-37340;	;formula	C36H49N3O7S
chebi:72512				sphingomyelin 32:4		SM(32:4)	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	668.4892924	sphingomyelin(32:4)	C37H69N2O6P	SM 32:4		chebi:64583		formula	C37H69N2O6P
chebi:117139				1-adamantyl-[4-(2-fluorophenyl)-1-piperazinyl]methanone		342.451	C1CN(CCN1C2=CC=CC=C2F)C(=O)C34CC5CC(C3)CC(C5)C4	YLDHXUJVRLNQAE-UHFFFAOYSA-N	C21H27FN2O	InChI=1S/C21H27FN2O/c22-18-3-1-2-4-19(18)23-5-7-24(8-6-23)20(25)21-12-15-9-16(13-21)11-17(10-15)14-21/h1-4,15-17H,5-14H2				lincs	LSM-28588;	;formula	C21H27FN2O
chebi:27721		chebi:10734	chebi:27079		trans-tetradec-2-enoyl-CoA		trans-Tetradec-2-enoyl-CoA	(2E)-Tetradecenoyl-CoA	InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b15-14+/t24-,28-,29-,30+,34-/m1/s1	trans-tetradec-2-enoyl-coenzyme A	C35H60N7O17P3S	MBCVYCOKMMMWLX-YYMFEJJQSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E)-tetradec-2-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	975.87516	CCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:26900	chebi:85348		kegg	C05273;	;formula	C35H60N7O17P3S
chebi:114964				1-(5-chloro-2,4-dimethoxyphenyl)-3-(phenylmethyl)thiourea		InChI=1S/C16H17ClN2O2S/c1-20-14-9-15(21-2)13(8-12(14)17)19-16(22)18-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H2,18,19,22)	ZZQUPGHRVWOPTQ-UHFFFAOYSA-N	336.838	C16H17ClN2O2S	COC1=CC(=C(C=C1NC(=S)NCC2=CC=CC=C2)Cl)OC				lincs	LSM-26426;	;formula	C16H17ClN2O2S
chebi:29169		chebi:15180	chebi:10684		tRNA(Leu)		transfer RNA-Leu	C15H21N5O10PR(C5H8O6PR)n	leucine tRNA	tRNA(Leu)		chebi:17843		kegg	C01645;	;formula	C15H21N5O10PR(C5H8O6PR)n
chebi:89257				Beta-Cortol		beta-Cortol	C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@](CC2)([C@]4([C@](C[C@@H]3O)([C@](CC4)([C@@H](CO)O)O)C)[H])[H])[H])C)[H])O	Cortol-20beta	368.508	(1S,2S,5R,7R,10S,11S,14R,15S,17S)-14-[(1R)-1,2-dihydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14,17-triol	5beta-Pregnane-3alpha,11beta,17alpha,20beta,21-pentol	Pregnane-3alpha,11beta,17,20beta,21-pentol	5beta-Pregnane-3alpha,11beta,17,20beta,21-pentol 20beta-Cortol	C21H36O5	InChI=1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17-,18-,19+,20+,21+/m1/s1	FFPUNPBUZDTHJI-ZFOKFBPFSA-N	5beta-Pregnan-3alpha,11beta,20,20beta,21-pentol	b-Cortol	3alpha,11beta,17,20beta,21-Pentahydroxypregnane	(3alpha,5beta,11beta,20R) Pregnane-3,11,17,20,21-pentol				cas	667-65-2;	;hmdb	HMDB05821;	;pmid	14698830	15635046	6850067	11085621	14709852	14616886	14643447;	;formula	C21H36O5
chebi:103682				N-[[(2R,3S)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C28H36N4O4	InChI=1S/C28H36N4O4/c1-19-16-32(20(2)18-33)28(35)24-14-23(22-7-5-4-6-8-22)15-30-27(24)36-25(19)17-31(3)26(34)13-21-9-11-29-12-10-21/h7,9-12,14-15,19-20,25,33H,4-6,8,13,16-18H2,1-3H3/t19-,20+,25-/m0/s1	492.611	ZECMXSZSTQYLBY-DFIYOIEZSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@H](C)CO		chebi:35618		lincs	LSM-15026;	;formula	C28H36N4O4
chebi:98504				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F	SYQUHMCSVCULSJ-DTZJUZMMSA-N	InChI=1S/C30H30F3N3O6/c1-40-24-5-3-2-4-17(24)15-34-27(38)14-21-13-23-22-12-20(10-11-25(22)42-28(23)26(16-37)41-21)36-29(39)35-19-8-6-18(7-9-19)30(31,32)33/h2-12,21,23,26,28,37H,13-16H2,1H3,(H,34,38)(H2,35,36,39)/t21-,23+,26+,28-/m1/s1	585.572	C30H30F3N3O6				lincs	LSM-9883;	;formula	C30H30F3N3O6
chebi:133784				(R)-mefenpyr-diethyl		InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3/t16-/m1/s1	373.232	diethyl (5R)-1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate	OPGCOAPTHCZZIW-MRXNPFEDSA-N	C16H18Cl2N2O4	[C@@]1(N(N=C(C1)C(=O)OCC)C=2C=CC(=CC2Cl)Cl)(C(OCC)=O)C		chebi:23990	chebi:23697		formula	C16H18Cl2N2O4
chebi:79839				3beta-Hydroxycholest-4-ene		386.65350	InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,21-25,28H,6-16H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	UIMGHSAOLFTOBF-DPAQBDIFSA-N	Allocholesterol	C27H46O				kegg	C15337;	;formula	C27H46O
chebi:3188				Bruceantin		IRQXZTBHNKVIRL-GOTQHHPNSA-N	C28H36O11	548.580	COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)\\C=C(/C)C(C)C)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	Bruceantin	InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1				cas	41451-75-6;	;kegg	C08749;	;knapsack	C00003699;	;formula	C28H36O11
chebi:102277				LSM-13630		InChI=1S/C33H36N4O5S/c1-22-18-37(23(2)20-38)33(39)32-31(28-14-7-8-15-29(28)36(32)4)27-13-6-5-11-25(27)21-42-30(22)19-35(3)43(40,41)26-12-9-10-24(16-26)17-34/h5-16,22-23,30,38H,18-21H2,1-4H3/t22-,23-,30+/m1/s1	600.730	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C#N)C5=CC=CC=C5N2C)[C@H](C)CO	DEQYHGFYIZKXEQ-JWUQWVJQSA-N	C33H36N4O5S		chebi:46867		lincs	LSM-13630;	;formula	C33H36N4O5S
chebi:112784				3-[2-[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-2-oxoethyl]-4-oxo-1-phthalazinecarboxylic acid		PMSLMKMMVHGGQE-UHFFFAOYSA-N	InChI=1S/C22H19N5O5/c1-13-18(21(30)27(25(13)2)14-8-4-3-5-9-14)23-17(28)12-26-20(29)16-11-7-6-10-15(16)19(24-26)22(31)32/h3-11H,12H2,1-2H3,(H,23,28)(H,31,32)	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)CN3C(=O)C4=CC=CC=C4C(=N3)C(=O)O	C22H19N5O5	433.418				lincs	LSM-24194;	;formula	C22H19N5O5
chebi:70646				Dehydrocorytenchine		338.37710	COc1cc2c[n+]3CCc4cc(OC)c(OC)cc4-c3cc2cc1O	InChI=1S/C20H19NO4/c1-23-18-9-14-11-21-5-4-12-8-19(24-2)20(25-3)10-15(12)16(21)6-13(14)7-17(18)22/h6-11H,4-5H2,1-3H3/p+1	2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-11-ol	C20H20NO4	CESULBHOOHSIKO-UHFFFAOYSA-O				formula	C20H20NO4
chebi:130222				[(3aR,4S,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(2-fluorophenyl)methanone		InChI=1S/C19H18BrFN2O2/c20-11-5-6-16-14(9-11)18-13(17(10-24)22-16)7-8-23(18)19(25)12-3-1-2-4-15(12)21/h1-6,9,13,17-18,22,24H,7-8,10H2/t13-,17-,18-/m1/s1	405.261	C1CN([C@@H]2[C@H]1[C@H](NC3=C2C=C(C=C3)Br)CO)C(=O)C4=CC=CC=C4F	C19H18BrFN2O2	FVYMDQNVOKPIEP-FSPWUOQZSA-N				lincs	LSM-41771;	;formula	C19H18BrFN2O2
chebi:128696				1-[(2R,3R)-2-(hydroxymethyl)-6-[(3-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-2-phenylethanone		COC1=CC=CC(=C1)CN2CC3(C2)[C@@H]([C@@H](N3C(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5	C28H30N2O3	InChI=1S/C28H30N2O3/c1-33-24-14-8-11-22(15-24)17-29-19-28(20-29)27(23-12-6-3-7-13-23)25(18-31)30(28)26(32)16-21-9-4-2-5-10-21/h2-15,25,27,31H,16-20H2,1H3/t25-,27+/m0/s1	442.550	RRMFIXDZWOGFGB-AHKZPQOWSA-N				lincs	LSM-40250;	;formula	C28H30N2O3
chebi:636				1-isomangostin		410.45960	JUHXHWKPHWGZKL-UHFFFAOYSA-N	InChI=1S/C24H26O6/c1-12(2)6-7-14-19-17(11-16(26)22(14)28-5)29-18-10-15(25)13-8-9-24(3,4)30-23(13)20(18)21(19)27/h6,10-11,25-26H,7-9H2,1-5H3	C24H26O6	5,9-dihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one	COc1c(O)cc2oc3cc(O)c4CCC(C)(C)Oc4c3c(=O)c2c1CC=C(C)C		chebi:3992	chebi:37407		kegg	C10071;	;hmdb	HMDB29981;	;formula	C24H26O6;	;cas	19275-44-6;	;pmid	24555285;	;knapsack	C00002958;	;reaxys	1631615
chebi:44987				(2S)-N-((1S,2R)-2-hydroxy-1-(4-hydroxybenzyl)-3-\{[(8S,11S)-8-[(1S)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino\}propyl)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide		679.84622	(2S)-N-[(1S,2R)-2-hydroxy-1-(4-hydroxybenzyl)-3-{[(8S,11S)-8-[(1S)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}propyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide	InChI=1S/C37H53N5O7/c1-5-24(4)33-36(47)38-17-7-19-49-28-15-11-26(12-16-28)21-30(35(46)41-33)39-22-31(44)29(20-25-9-13-27(43)14-10-25)40-37(48)34(23(2)3)42-18-6-8-32(42)45/h9-16,23-24,29-31,33-34,39,43-44H,5-8,17-22H2,1-4H3,(H,38,47)(H,40,48)(H,41,46)/t24-,29-,30-,31+,33-,34-/m0/s1	C37H53N5O7	N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14- TRIEN-11-YLAMINO)-2-HYDROXY-1-(4-HYDROXY-BENZYL)-PROPYL]-3-METHYL-2- (2-OXO-PYRROLIDIN-1-YL)-BUTYRAMIDE	WGWWDGLTNADWNS-HKERLIEGSA-N	[H]Oc1c([H])c([H])c(c([H])c1[H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N1C(=O)C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])Oc2c([H])c([H])c(c([H])c2[H])C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]		chebi:29347	chebi:74223		pdbechem	PI5;	;formula	C37H53N5O7
chebi:84375				N-(17Z-hexacosenoyl)sphingosine		RBWQERGGVBSKJY-BWFPRIDFSA-N	676.15060	(17Z)-N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]hexacos-17-enamide	Cer(d18:1/26:1(17Z))	C44H85NO3	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC\\C=C/CCCCCCCC	N-(17Z-hexacosenoyl)-ceramide	C26:1 Cer	InChI=1S/C44H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,37,39,42-43,46-47H,3-16,19-36,38,40-41H2,1-2H3,(H,45,48)/b18-17-,39-37+/t42-,43+/m0/s1	N-(17Z-hexacosenoyl)-sphing-4-enine		chebi:52639		formula	C44H85NO3;	;lipid_maps_instance	LMSP02010010
chebi:16849		chebi:20936	chebi:12927		D-fructuronate		C6H9O7	D-fructuronate		chebi:24112		formula	C6H9O7
chebi:37067				purine ribonucleoside 5'-tetraphosphate		purine ribonucleoside 5'-tetraphosphates		chebi:37077		formula	
chebi:76058				chloroorienticin B		1449.25400	InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+,55+,57-,65-,66-/m0/s1	CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2	C66H75Cl2N9O24	ATHQCOUEZPBNLP-JWYJDYCQSA-N	(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid		chebi:24396	chebi:24533	chebi:37407		metacyc	CPD-15748;	;cas	118373-81-2;	;pmid	16045364	15070728;	;formula	C66H75Cl2N9O24;	;reaxys	6797909
chebi:91161				1-methoxy-3-(aminomethyl)indole		GAHLHXRCZDVQSW-UHFFFAOYSA-N	1-(1-methoxy-1H-indol-3-yl)methanamine	(1-methoxyindol-3-yl)methylamine	C10H12N2O	1-methoxyindole-3-methanamine	1-MeO-I3CH2NH2	CON1C=C(CN)C2=CC=CC=C21	InChI=1S/C10H12N2O/c1-13-12-7-8(6-11)9-4-2-3-5-10(9)12/h2-5,7H,6,11H2,1H3	176.215	1-methoxyindole-3-methylamine				reaxys	4181754;	;formula	C10H12N2O;	;pmid	25457500
chebi:113854				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		InChI=1S/C22H28N4O4/c1-14-12-26(15(2)13-27)22(29)18-10-17(4-5-19(18)30-20(14)11-23-3)25-21(28)16-6-8-24-9-7-16/h4-10,14-15,20,23,27H,11-13H2,1-3H3,(H,25,28)/t14-,15-,20+/m1/s1	ZXKRGMHNDBNPIZ-SXGZJXTBSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CNC)[C@H](C)CO	412.483	C22H28N4O4		chebi:25529		lincs	LSM-25286;	;formula	C22H28N4O4
chebi:69852				Heloside A, (rel)-		LXXFNSODUDJHAV-MICZFRLASA-N	C39H66O15	[H][C@@]1(O[C@H]2CC[C@@]3(C)C(C2)=CC[C@@]2([H])[C@]4([H])C[C@H](O)[C@]([H])([C@H](C)[C@H](O)CC[C@@H](C)CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@]4(C)C[C@@H](O)[C@]32[H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	774.93230	InChI=1S/C39H66O15/c1-17(16-51-36-34(49)32(47)30(45)26(14-40)53-36)5-8-23(42)18(2)28-24(43)12-22-21-7-6-19-11-20(52-37-35(50)33(48)31(46)27(15-41)54-37)9-10-38(19,3)29(21)25(44)13-39(22,28)4/h6,17-18,20-37,40-50H,5,7-16H2,1-4H3/t17-,18-,20+,21+,22+,23-,24+,25-,26-,27-,28+,29-,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+/m1/s1				pmid	21692443;	;formula	C39H66O15
chebi:50117				phenylglyoxylyl-CoA		899.65156	benzoyl-formyl-CoA	C29H40N7O18P3S	Phenylglyoxylyl-CoA	InChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,21-,22-,23+,27-/m1/s1	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c1ccccc1	2-oxo-2-phenylacetyl-coenzyme A	oxo(phenyl)acetyl-coenzyme A	2-ketophenylacetyl-CoA	alpha-ketophenylacetyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[oxo(phenyl)acetyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	alpha-ketophenylacetyl-coenzyme A	benzoyl-formyl coenzyme A	2-oxo-2-phenylacetyl-CoA	2-ketophenylacetyl-coenzyme A	oxo(phenyl)acetyl-CoA	FISPFQWSJIRGHD-SVHODSNWSA-N		chebi:17984		kegg	C15524;	;pmid	10336636;	;formula	C29H40N7O18P3S
chebi:77986				dibenziodolium		Diphenyleneiodonium	dibenzo[b,d]iodolium	279.09580	(1,1'-Biphenyl)-2,2'-diyliodonium	2,2'-Biphenylyleneiodonium	InChI=1S/C12H8I/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H/q+1	[I+]1c2ccccc2-c2ccccc12	QFXKXRXFBRLLPQ-UHFFFAOYSA-N	C12H8I				cas	244-54-2;	;lincs	LSM-3467;	;pmid	24621828;	;formula	C12H8I;	;reaxys	3905470
chebi:122557				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CCC)C)OC)C	C24H39N3O4	InChI=1S/C24H39N3O4/c1-7-9-23(28)25-19-10-11-20-21(13-19)31-16-18(4)27(12-8-2)14-17(3)22(30-6)15-26(5)24(20)29/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,25,28)/t17-,18+,22+/m1/s1	433.585	CBWRNOSECAFSLQ-FGSXEWAUSA-N		chebi:24995		lincs	LSM-34000;	;formula	C24H39N3O4
chebi:75833				(8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid		C18H32O4	10S-HpODE	10S-hydroperoxy-8E,12Z-octadecadienoic acid	312.44430	YONQBPOWOZLKHS-NDTUJAEZSA-N	CCCCC\\C=C/C[C@H](OO)\\C=C\\CCCCCCC(O)=O	(8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid	InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/b11-8-,15-12+/t17-/m0/s1		chebi:64008		formula	C18H32O4;	;lipid_maps_instance	LMFA02000286
chebi:66190				tanariflavanone C		(2S)-5,7,3',4'-tetrahydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-2'-(geranyl)flavanone	InChI=1S/C30H36O7/c1-16(2)7-6-8-18(5)9-10-20-19(11-12-22(31)29(20)35)26-15-25(34)28-27(37-26)14-24(33)21(30(28)36)13-23(32)17(3)4/h7,9,11-12,14,23,26,31-33,35-36H,3,6,8,10,13,15H2,1-2,4-5H3/b18-9+/t23?,26-/m0/s1	CC(=C)C(O)Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)c(O)c1C\\C=C(/C)CCC=C(C)C	(2S)-2-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,4-dihydroxyphenyl}-5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-en-1-yl)-2,3-dihydro-4H-chromen-4-one	C30H36O7	YMILJRPIVTZKTL-OCFJWBBSSA-N	508.60260		chebi:38742	chebi:35681		reaxys	15840359;	;formula	C30H36O7;	;pmid	15974621
chebi:27036				trans,trans-muconic acid		trans,trans-2,4-hexadienedioic acid	(2E,4E)-hexa-2,4-dienedioic acid	TXXHDPDFNKHHGW-ZPUQHVIOSA-N	(E,E)-2,4-hexadienedioic acid	trans,trans-buta-1,3-diene-1,4-dicarboxylic acid	(E,E)-muconic acid	trans,trans-1,3-butadiene-1,4-dicarboxylic acid	trans,trans-muconic acid	(2E,4E)-2,4-hexadienedioic acid	C6H6O4	OC(=O)\\C=C\\C=C\\C(O)=O	InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+	142.10944		chebi:38407		wikipedia	Muconic_acid;	;cas	3588-17-8;	;hmdb	HMDB02349;	;gmelin	1722699;	;formula	C6H6O4;	;beilstein	8133661;	;reaxys	8133661
chebi:34421				4-Hydroxybenzophenone		198.218	InChI=1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H	Oc1ccc(cc1)C(=O)c1ccccc1	(4-Hydroxyphenyl)phenylmethanone	4-Hydroxybenzophenone	NPFYZDNDJHZQKY-UHFFFAOYSA-N	C13H10O2		chebi:22726		cas	1137-42-4;	;kegg	C14230;	;formula	C13H10O2
chebi:106440				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		InChI=1S/C31H35N5O4S/c1-20-16-36(17-22-11-13-32-14-12-22)21(2)19-40-26-10-9-23(15-24(26)31(38)35(3)18-27(20)39-4)33-29(37)30-34-25-7-5-6-8-28(25)41-30/h5-15,20-21,27H,16-19H2,1-4H3,(H,33,37)/t20-,21-,27-/m1/s1	VDJCKUULTDNAAX-LGVUCKNBSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CC=NC=C5	573.708	C31H35N5O4S		chebi:24995		lincs	LSM-17799;	;formula	C31H35N5O4S
chebi:112133				N-[(5S,6R,9R)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methylbenzenesulfonamide		InChI=1S/C31H37F2N3O5S/c1-20-7-6-8-26(13-20)42(38,39)34-25-10-11-27-29(15-25)41-19-22(3)36(17-23-14-24(32)9-12-28(23)33)16-21(2)30(40-5)18-35(4)31(27)37/h6-15,21-22,30,34H,16-19H2,1-5H3/t21-,22-,30-/m1/s1	ISBXBHMWWTXXGE-NPKFRGRUSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4=C(C=CC(=C4)F)F	C31H37F2N3O5S	601.707		chebi:24995		lincs	LSM-23545;	;formula	C31H37F2N3O5S
chebi:107981				1-(4-methoxyphenyl)-N-[2-(4-morpholinyl)ethyl]-4-pyrazolo[3,4-d]pyrimidinamine		QHEAREBENILWNA-UHFFFAOYSA-N	InChI=1S/C18H22N6O2/c1-25-15-4-2-14(3-5-15)24-18-16(12-22-24)17(20-13-21-18)19-6-7-23-8-10-26-11-9-23/h2-5,12-13H,6-11H2,1H3,(H,19,20,21)	354.407	C18H22N6O2	COC1=CC=C(C=C1)N2C3=C(C=N2)C(=NC=N3)NCCN4CCOCC4				lincs	LSM-19358;	;formula	C18H22N6O2
chebi:89884				Picolinoylglycine		InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-3-1-2-4-9-6/h1-4H,5H2,(H,10,13)(H,11,12)	C8H8N2O3	2-(pyridin-2-ylformamido)acetic acid	MNYZGNSHBPLAFN-UHFFFAOYSA-N	180.161	N=1C=CC=CC1C(=O)NCC(O)=O		chebi:16180		hmdb	HMDB59766;	;pmid	2338430;	;formula	C8H8N2O3
chebi:94641				4-hydroxy-1,5-dimethyl-2-phenyl-3-pyrazolone		C11H12N2O2	InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3	204.226	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)O	SKVPTPMWXJSBTF-UHFFFAOYSA-N				lincs	LSM-5608;	;formula	C11H12N2O2
chebi:119425				LSM-30874		NMPUNVMUZNPCOO-VDWGHMIBSA-N	C32H37N3O5S	575.721	InChI=1S/C32H37N3O5S/c1-22-18-35(23(2)20-36)32(37)31-30(27-16-10-11-17-28(27)34(31)4)26-15-9-8-12-24(26)21-40-29(22)19-33(3)41(38,39)25-13-6-5-7-14-25/h5-17,22-23,29,36H,18-21H2,1-4H3/t22-,23-,29-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:46867		lincs	LSM-30874;	;formula	C32H37N3O5S
chebi:127300				(2S,3S)-8-(1-cyclohexenyl)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		481.603	InChI=1S/C28H36FN3O3/c1-19-15-32(20(2)18-33)28(34)24-13-23(21-9-5-4-6-10-21)14-30-27(24)35-26(19)17-31(3)16-22-11-7-8-12-25(22)29/h7-9,11-14,19-20,26,33H,4-6,10,15-18H2,1-3H3/t19-,20+,26+/m0/s1	VXJHNJFFJGWPLE-OUDXUNEISA-N	C28H36FN3O3	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=CC=C4F)[C@H](C)CO				lincs	LSM-38860;	;formula	C28H36FN3O3
chebi:115120				2-(4-bromophenoxy)acetic acid (5-phenyl-1,3,4-oxadiazol-2-yl)methyl ester		InChI=1S/C17H13BrN2O4/c18-13-6-8-14(9-7-13)22-11-16(21)23-10-15-19-20-17(24-15)12-4-2-1-3-5-12/h1-9H,10-11H2	C1=CC=C(C=C1)C2=NN=C(O2)COC(=O)COC3=CC=C(C=C3)Br	389.200	C17H13BrN2O4	XYHGIDNNAFOFSL-UHFFFAOYSA-N		chebi:25384		lincs	LSM-26581;	;formula	C17H13BrN2O4
chebi:83368				2,6-dimethyl-4-undecylmorpholine		C17H35NO	InChI=1S/C17H35NO/c1-4-5-6-7-8-9-10-11-12-13-18-14-16(2)19-17(3)15-18/h16-17H,4-15H2,1-3H3	LVHAEMOCOJOUOD-UHFFFAOYSA-N	269.46590	(2Xi,6Xi)-2,6-dimethyl-4-undecylmorpholine	CCCCCCCCCCCN1CC(C)OC(C)C1	2,6-dimethyl-N-undecylmorpholine				formula	C17H35NO
chebi:58213				ammonioacetaldehyde		aminoacetaldehyde	ammonioacetaldehyde cation	ammonioacetaldehyde(1+)	InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2/p+1	2-oxoethanaminium	2-oxoethan-1-aminium	LYIIBVSRGJSHAV-UHFFFAOYSA-O	C2H6NO	60.07510	[NH3+]CC=O				formula	C2H6NO
chebi:124041				3-cyclohexyl-1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	560.770	YZLWJGCKUGDXHR-HGPRPZRGSA-N	InChI=1S/C31H52N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h15-16,18,22-25,29,36H,7-14,17,19-21H2,1-6H3,(H,32,38)/t22-,23-,24-,29+/m0/s1	C31H52N4O5		chebi:24995		lincs	LSM-35483;	;formula	C31H52N4O5
chebi:102197				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)O	C21H22N2O6	InChI=1S/C21H22N2O6/c24-11-18-21-16(9-14(28-18)10-20(26)27)15-8-13(1-2-17(15)29-21)23-19(25)7-12-3-5-22-6-4-12/h1-6,8,14,16,18,21,24H,7,9-11H2,(H,23,25)(H,26,27)/t14-,16-,18-,21+/m1/s1	398.410	ZIYVXDMGZAADAL-OQBJRAFVSA-N				lincs	LSM-13555;	;formula	C21H22N2O6
chebi:101783				N-[(1S,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		411.452	C22H25N3O5	CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CN=CC=C4	InChI=1S/C22H25N3O5/c1-25(2)20(27)10-15-9-17-16-8-14(24-22(28)13-4-3-7-23-11-13)5-6-18(16)30-21(17)19(12-26)29-15/h3-8,11,15,17,19,21,26H,9-10,12H2,1-2H3,(H,24,28)/t15-,17+,19-,21-/m0/s1	IUZUJTQXZTXMFN-MRCYXTNMSA-N				lincs	LSM-13145;	;formula	C22H25N3O5
chebi:105977				2-[4-[[(3-chlorophenyl)-oxomethyl]amino]phenyl]propanedioic acid dimethyl ester		C18H16ClNO5	361.777	COC(=O)C(C1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)Cl)C(=O)OC	HUINXFWINSOUFT-UHFFFAOYSA-N	InChI=1S/C18H16ClNO5/c1-24-17(22)15(18(23)25-2)11-6-8-14(9-7-11)20-16(21)12-4-3-5-13(19)10-12/h3-10,15H,1-2H3,(H,20,21)		chebi:22702		lincs	LSM-17338;	;formula	C18H16ClNO5
chebi:122660				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C28H38N4O4	InChI=1S/C28H38N4O4/c1-19-15-32(16-23-10-5-6-13-29-23)20(2)18-36-25-12-11-22(30-27(33)21-8-7-9-21)14-24(25)28(34)31(3)17-26(19)35-4/h5-6,10-14,19-21,26H,7-9,15-18H2,1-4H3,(H,30,33)/t19-,20-,26+/m0/s1	494.627	DKSPUDZDLBRLRD-CUVVAGTFSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=N4		chebi:24995		lincs	LSM-34103;	;formula	C28H38N4O4
chebi:103978				3-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-2-benzopyran-1-one		329.821	C19H20ClNO2	HIVBATDUVFEJFZ-UHFFFAOYSA-N	InChI=1S/C19H20ClNO2/c1-21(2)12-11-19(15-7-9-16(20)10-8-15)13-14-5-3-4-6-17(14)18(22)23-19/h3-10H,11-13H2,1-2H3	CN(C)CCC1(CC2=CC=CC=C2C(=O)O1)C3=CC=C(C=C3)Cl				lincs	LSM-15332;	;formula	C19H20ClNO2
chebi:103768				N-[(5S,6R,9R)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2,2,2-trifluoroethanesulfonamide		C27H32F3N3O8S	IFTYRDLVJFCQIR-HOZJOUCCSA-N	615.621	InChI=1S/C27H32F3N3O8S/c1-16-11-33(25(34)18-5-8-21-23(9-18)41-15-40-21)17(2)13-39-22-10-19(31-42(36,37)14-27(28,29)30)6-7-20(22)26(35)32(3)12-24(16)38-4/h5-10,16-17,24,31H,11-15H2,1-4H3/t16-,17-,24-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4		chebi:24995		lincs	LSM-15112;	;formula	C27H32F3N3O8S
chebi:131207				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		HZCFRKFPOJNJBV-BQDCVZTHSA-N	InChI=1S/C30H30F3N3O5/c1-17(18-5-3-2-4-6-18)34-27(38)15-22-14-24-23-13-21(11-12-25(23)41-28(24)26(16-37)40-22)36-29(39)35-20-9-7-19(8-10-20)30(31,32)33/h2-13,17,22,24,26,28,37H,14-16H2,1H3,(H,34,38)(H2,35,36,39)/t17-,22+,24-,26+,28+/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F	569.573	C30H30F3N3O5				lincs	LSM-12460;	;formula	C30H30F3N3O5
chebi:109466				[4-methoxy-6-(1-piperidinyl)-1H-1,3,5-triazin-2-ylidene]-nitrosomethanamine		COC1=NC(=C(N)N=O)NC(=N1)N2CCCCC2	InChI=1S/C10H16N6O2/c1-18-10-13-8(7(11)15-17)12-9(14-10)16-5-3-2-4-6-16/h2-6,11H2,1H3,(H,12,13,14)	SOJJZPCMPKPGFJ-UHFFFAOYSA-N	C10H16N6O2	252.273				lincs	LSM-20863;	;formula	C10H16N6O2
chebi:31081				2-Hydroxy-3-methyl-beta-keto-L-tyrosyl-[pcp]		C10H10NO4SR	2-Hydroxy-3-methyl-beta-keto-L-tyrosyl-[pcp]	Cc1c(O)ccc(C(=O)[C@H](N)C(=O)S[*])c1O				kegg	C12465;	;formula	C10H10NO4SR
chebi:31472				dexmedetomidine hydrochloride		C13H17ClN2	InChI=1S/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H/t11-;/m0./s1	4-((S)-alpha,2,3-trimethylbenzyl)imidazole monohydrochloride	VPNGEIHDPSLNMU-MERQFXBCSA-N	C13H16N2.HCl	Cl.C[C@H](c1c[nH]cn1)c1cccc(C)c1C	4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride	236.74026	Precedex		chebi:48556		beilstein	8937629;	;cas	145108-58-3;	;kegg	D01205;	;formula	C13H16N2.HCl	C13H17ClN2
chebi:45382				(1R)-1,3-diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate		(1R)-1,3-diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate	1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE	C28H35NO4	449.58184		chebi:48630		pdbechem	SB3;	;formula	C28H35NO4
chebi:57416				D-alanine zwitterion		D-alanine	(2R)-2-azaniumylpropanoate	C[C@@H]([NH3+])C([O-])=O	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1	C3H7NO2	89.09320	QNAYBMKLOCPYGJ-UWTATZPHSA-N	D-alanine zwitterion		chebi:66916		formula	C3H7NO2
chebi:76125				(+)-epicatechin		(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol	InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1	C15H14O6	(2S,3S)-3,3',4',5,7-pentahydroxyflavan	PFTAWBLQPZVEMU-ZFWWWQNUSA-N	(2S,3S)-3',4',5,7-tetrahydroxyflavan-3-ol	O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1	ent-Epicatechin	290.26810				kegg	C09728;	;formula	C15H14O6;	;cas	35323-91-2;	;reaxys	3655328;	;knapsack	C00000957;	;pmid	15568761
chebi:84091				1-O-all-trans-4-hydroxyretinoyl-beta-glucuronic acid		O(15)-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]-3-hydroxyretinoic acid	492.55860	C\\C(\\C=C\\C1=C(C)CC(O)CC1(C)C)=C/C=C/C(/C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	InChI=1S/C26H36O9/c1-14(9-10-18-16(3)12-17(27)13-26(18,4)5)7-6-8-15(2)11-19(28)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-11,17,20-23,25,27,29-31H,12-13H2,1-5H3,(H,32,33)/b8-6+,10-9+,14-7+,15-11+/t17?,20-,21-,22+,23-,25+/m0/s1	C26H36O9	FJTNODQGSYTFKC-GTQBYYIBSA-N		chebi:84090		pmid	10702251;	;formula	C26H36O9
chebi:127730				1-[(2R,3R)-2-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(3-pyridinyl)ethanone		C25H29N3O4	InChI=1S/C25H29N3O4/c29-15-21-23(19-6-2-1-3-7-19)25(28(21)24(31)20-8-11-32-12-9-20)16-27(17-25)22(30)13-18-5-4-10-26-14-18/h1-7,10,14,20-21,23,29H,8-9,11-13,15-17H2/t21-,23+/m0/s1	C1COCCC1C(=O)N2[C@H]([C@H](C23CN(C3)C(=O)CC4=CN=CC=C4)C5=CC=CC=C5)CO	NBXDACJPDTYBQC-JTHBVZDNSA-N	435.516				lincs	LSM-39287;	;formula	C25H29N3O4
chebi:61125				7-carboxy-7-deazaguanine		7-deaza-7-carboxyguanine	Nc1nc2[nH]cc(C(O)=O)c2c(=O)[nH]1	C7H6N4O3	XIUIRSLBMMTDSK-UHFFFAOYSA-N	194.14750	InChI=1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1H,(H,13,14)(H4,8,9,10,11,12)	2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid		chebi:25384		pmid	19354300;	;formula	C7H6N4O3
chebi:34032				1,1-Dichloroethylene epoxide		1,1-Dichloroethylene epoxide	InChI=1S/C2H2Cl2O/c3-2(4)1-5-2/h1H2	C2H2Cl2O	DPVAHOUXGQHEOI-UHFFFAOYSA-N	2,2-Dichlorooxirane	ClC1(Cl)CO1	112.943		chebi:32955		cas	68226-83-5;	;kegg	C14857;	;formula	C2H2Cl2O
chebi:119145				2-[(2R,3R,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		448.510	InChI=1S/C22H25FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-12,15,18,20-21,25-26H,13-14H2,1H3,(H,24,27)/t15-,18-,20+,21-/m0/s1	KEJHSICNFQEVJK-MEGFKASBSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	C22H25FN2O5S		chebi:35358		lincs	LSM-30594;	;formula	C22H25FN2O5S
chebi:81314				Curcumin monoglucoside		C27H30O11	SHKKKJAZAXOQJJ-LVCGPBKYSA-N	530.52050	InChI=1S/C27H30O11/c1-35-21-11-15(5-9-19(21)31)3-7-17(29)13-18(30)8-4-16-6-10-20(22(12-16)36-2)37-27-26(34)25(33)24(32)23(14-28)38-27/h3-13,23-29,31-34H,14H2,1-2H3/b7-3+,8-4+,17-13-/t23-,24-,25+,26-,27-/m1/s1	COc1cc(\\C=C\\C(O)=C\\C(=O)\\C=C\\c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O				kegg	C17749;	;formula	C27H30O11
chebi:53210		chebi:85465		O-propanoyl-L-carnitine		(3R)-3-(propionyloxy)-4-(trimethylammonio)butanoate	C10H19NO4	O-propinoyl-L-carnitine	CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1	O-propanoyl-(R)-carnitine	217.26220	O-propanoyl-carnitine	O-Propanoylcarnitine	UFAHZIUFPNSHSL-MRVPVSSYSA-N	(3R)-3-(propanoyloxy)-4-(trimethylazaniumyl)butanoate	(R)-3-Carboxy-N,N,N-trimethyl-2-(1-oxopropoxy)-1-propanaminium inner salt		chebi:133445	chebi:75659	chebi:28867		beilstein	4137831;	;hmdb	HMDB00824;	;formula	C10H19NO4;	;lipid_maps_instance	LMFA07070005;	;cas	20064-19-1	17298-37-2;	;reaxys	4137831
chebi:93967				LSM-4550		XASCINRGTHLHGM-UHFFFAOYSA-N	InChI=1S/C24H18N2O2/c27-23-17-10-5-4-9-16(17)21-20-18(23)11-6-12-19(20)26-24(28)22(21)25-14-13-15-7-2-1-3-8-15/h1-12,25H,13-14H2,(H,26,28)	366.413	C24H18N2O2	C1=CC=C(C=C1)CCNC2=C3C4=CC=CC=C4C(=O)C5=C3C(=CC=C5)NC2=O				lincs	LSM-4550;	;formula	C24H18N2O2
chebi:232				(+)-cis-carveol		(+)-(4S,6S)-cis-carveol	(1S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol	152.23344	(1S,5S)-carveol	(4S,6S)-cis-Carveol	C10H16O	BAVONGHXFVOKBV-UWVGGRQHSA-N	(4S,6S)-p-mentha-1,8-dien-6-ol	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m0/s1	CC(=C)[C@H]1CC=C(C)[C@@H](O)C1		chebi:23046		beilstein	2206716;	;kegg	C11408;	;reaxys	2206716;	;formula	C10H16O
chebi:37011		chebi:1923	chebi:12041		4-oxoproline		4-oxoproline	C5H7NO3	4-oxopyrrolidine-2-carboxylic acid	OC(=O)C1CC(=O)CN1	4-oxo-DL-proline	129.11400	HFXAFXVXPMUQCQ-UHFFFAOYSA-N	4-Oxoproline	InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)		chebi:25801		reaxys	82136;	;metacyc	4-OXOPROLINE;	;formula	C5H7NO3;	;pmid	22770225
chebi:80525				4-Fluorocyclohexadiene-cis,cis-1,2-diol		130.11700	C6H7FO2	InChI=1S/C6H7FO2/c7-4-1-2-5(8)6(9)3-4/h1-3,5-6,8-9H/t5-,6+/m0/s1	KJQRLBXFCIICPR-NTSWFWBYSA-N	O[C@H]1C=CC(F)=C[C@H]1O				kegg	C16483;	;formula	C6H7FO2
chebi:74963		chebi:73800		1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine		1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine	1-Palmitoyl-2-docosahexaenoylphosphatidylcholine	1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphocholine	PC(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	PC(16:0/22:6)	1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine	PC(38:6)	IESVDEZGAHUQJU-ZLBXKVHBSA-N	1-palmitoyl-2-docosahexaenoyl-GPC	InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33-/t44-/m1/s1	GPC(16:0/22:6)	1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6)	C46H80NO8P	(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(palmitoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	Phosphatidylcholine(16:0/22:6omega3)	1-C16:0-2-C22:6(omega-3)-phosphatidylcholine	1-palmitoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(16:0/22:6)	806.10310	Phosphatidylcholine(38:6)	PC(16:0/22:6omega3)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC		chebi:64519		cas	59403-54-2;	;hmdb	HMDB07991;	;reaxys	9466294;	;formula	C46H80NO8P;	;lipid_maps_instance	LMGP01010652
chebi:63438				hexaric acid derivative		hexaric acid derivatives		chebi:63437		formula	
chebi:126480				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		559.654	C32H37N3O6	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	InChI=1S/C32H37N3O6/c1-21-16-35(22(2)19-36)32(38)26-15-25(33-31(37)14-23-7-5-4-6-8-23)10-12-27(26)41-30(21)18-34(3)17-24-9-11-28-29(13-24)40-20-39-28/h4-13,15,21-22,30,36H,14,16-20H2,1-3H3,(H,33,37)/t21-,22-,30+/m0/s1	PGWILGQCTOMTBZ-MWXNICTNSA-N		chebi:22160		lincs	LSM-38044;	;formula	C32H37N3O6
chebi:128084				1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		PFQWGWQENUDDJX-IOKPGSKQSA-N	568.687	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO	InChI=1S/C29H36N4O6S/c1-19-16-33(20(2)18-34)28(35)15-22-14-23(31-40(4,37)38)12-13-26(22)39-27(19)17-32(3)29(36)30-25-11-7-9-21-8-5-6-10-24(21)25/h5-14,19-20,27,31,34H,15-18H2,1-4H3,(H,30,36)/t19-,20+,27-/m1/s1	C29H36N4O6S				lincs	LSM-39640;	;formula	C29H36N4O6S
chebi:90063				(3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene		(3E,5E)-2,6-dimethylocta-1,3,5,7-tetraene	InChI=1S/C10H14/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-2H2,3-4H3/b7-6+,10-8+	134.219	(3e,5e)-2,6-Dimethyl-1,3,5,7-octatetraene	HPZWSJQQCJZBBG-LQPGMRSMSA-N	C10H14	C=C\\C(\\C)=C(\\C(=C(\\C(=C)C)/[H])\\[H])/[H]				hmdb	HMDB61787;	;pmid	21799831	24421258;	;formula	C10H14
chebi:91305				lysophosphatidylcholine(16:1/0:0)		LPC(16:1/0:0)	C24H48NO7P	LysoPC(16:1/0:0)	493.61420	[C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])O		chebi:58168	chebi:64560		formula	C24H48NO7P
chebi:61747				4,6-O-[(1R)-1-carboxyethylidene]-D-galactose		InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7?,9-/m1/s1	C9H14O8	C[C@]1(OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O	4,6-pyruvylated D-galactose	4,6-O-[(1R)-1-carboxyethylidene]-D-galactopyranose	QVVFNJUJKXWFAU-BTMCJACJSA-N	250.20270	D-galactose 4,6-pyruvate acetal		chebi:25384		reaxys	5281182;	;formula	C9H14O8
chebi:77912				mutalomycin sodium salt		[Na+].CO[C@H]1[C@@H](C)[C@H](O[C@@](O)([C@H](C)C([O-])=O)[C@@H]1C)[C@H](C)[C@H]1O[C@@]2(CC[C@](C)(O2)[C@H]2CC[C@](C)(O2)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@](C)(O)[C@H](C)C[C@@H]2C)C[C@H](O)[C@H]1C	S 11743A sodium salt	InChI=1S/C41H70O12.Na/c1-20-17-22(3)39(11,45)50-31(20)29-18-21(2)35(48-29)38(10)14-13-30(49-38)37(9)15-16-40(53-37)19-28(42)23(4)32(51-40)24(5)33-25(6)34(47-12)26(7)41(46,52-33)27(8)36(43)44;/h20-35,42,45-46H,13-19H2,1-12H3,(H,43,44);/q;+1/p-1/t20-,21-,22+,23+,24+,25-,26+,27+,28-,29+,30+,31-,32-,33+,34-,35+,37-,38-,39-,40+,41+;/m0./s1	sodium (5S)-1-C-[(1S)-1-carboxylatoethyl]-2,4-dideoxy-5-{(1S)-1-[(2S,5R,7S,8R,9S)-9-hydroxy-2-{(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyltetrahydro-2H-pyran-2-yl]-2,3'-dimethyloctahydro-2,2'-bifuran-5-yl}-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl]ethyl}-2,4-dimethyl-3-O-methyl-beta-L-arabinopyranose	C41H69NaO12	11-O-Demethyl-23,27-didemethoxylonomycin A sodium	Mutalomycin sodium	CPFAJMOABNHQTP-ZPZSSQNXSA-M	776.96910	mutalomycin monosodium salt	Antibiotic S 11743A sodium salt				cas	62696-99-5;	;pmid	591458;	;formula	C41H69NaO12;	;reaxys	6265169
chebi:115094				6,7-dimethoxy-N-[(4-methylphenyl)methyl]-4-quinazolinamine		C18H19N3O2	YAKWQVCFIIHGRR-UHFFFAOYSA-N	309.363	InChI=1S/C18H19N3O2/c1-12-4-6-13(7-5-12)10-19-18-14-8-16(22-2)17(23-3)9-15(14)20-11-21-18/h4-9,11H,10H2,1-3H3,(H,19,20,21)	CC1=CC=C(C=C1)CNC2=NC=NC3=CC(=C(C=C32)OC)OC				lincs	LSM-26555;	;formula	C18H19N3O2
chebi:125312				N4-(2-amino-5-thiophen-2-ylphenyl)-N1-[2-(4-methyl-1-piperazinyl)ethyl]benzene-1,4-dicarboxamide		CN1CCN(CC1)CCNC(=O)C2=CC=C(C=C2)C(=O)NC3=C(C=CC(=C3)C4=CC=CS4)N	VKCLYFOKKNFKSX-UHFFFAOYSA-N	C25H29N5O2S	InChI=1S/C25H29N5O2S/c1-29-12-14-30(15-13-29)11-10-27-24(31)18-4-6-19(7-5-18)25(32)28-22-17-20(8-9-21(22)26)23-3-2-16-33-23/h2-9,16-17H,10-15,26H2,1H3,(H,27,31)(H,28,32)	463.597		chebi:22702		lincs	LSM-36783;	;formula	C25H29N5O2S
chebi:82801				(1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol		(1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol	BAHYVRQOLFYWAA-CRVSJLGISA-N	290.48340	C20H34O	C\\C1=C/CC\\C(C)=C\\CC(C)(C)[C@@H](O)CC\\C(C)=C\\CC1	InChI=1S/C20H34O/c1-16-8-6-10-17(2)12-13-19(21)20(4,5)15-14-18(3)11-7-9-16/h9-10,14,19,21H,6-8,11-13,15H2,1-5H3/b16-9+,17-10+,18-14+/t19-/m0/s1		chebi:35681		metacyc	CPD-16931;	;pmid	23386483;	;formula	C20H34O;	;reaxys	27195906
chebi:90849				geranylgeranyl bacteriochlorophyllide a(1-)		C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)\\C)=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C	InChI=1S/C55H68N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h17,19,21,25,27-29,34-35,39-40H,13-16,18,20,22-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-2;+2/p-1/b31-19+,32-21+,33-25+;/t34-,35+,39-,40+;/m1./s1	geranylgeranyl-bacteriochlorophyllide a	[methyl (3S,4S,13R,14R)-9-acetyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl)-13,14-dihydrophorbine-21-carboxylatato(3-)-kappa(4)N(23),N(24),N(25),N(26)]magnesate(1-)	904.451	C55H67MgN4O6	SLHJCOLVGKWTAP-KHPXXVTNSA-M				metacyc	CPD-9088;	;formula	C55H67MgN4O6
chebi:109468				N-tert-butyl-1-hydroxy-5-nitro-4-spiro[benzimidazole-2,1'-cyclohexane]imine		LHKOVQFSMOQRHR-UHFFFAOYSA-N	InChI=1S/C16H22N4O3/c1-15(2,3)17-14-12(20(22)23)8-7-11-13(14)18-16(19(11)21)9-5-4-6-10-16/h7-8,21H,4-6,9-10H2,1-3H3	C16H22N4O3	CC(C)(C)N=C1C(=CC=C2C1=NC3(N2O)CCCCC3)[N+](=O)[O-]	318.371				lincs	LSM-20865;	;formula	C16H22N4O3
chebi:91912				3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one		C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)O	C20H23NO4	DQCKKXVULJGBQN-UHFFFAOYSA-N	InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2	341.402				lincs	LSM-1850;	;formula	C20H23NO4
chebi:88204				Congo corinth(2-)		InChI=1S/C32H23N5O7S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)36-34-21-13-9-19(10-14-21)20-11-15-22(16-12-20)35-37-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)38/h1-18,38H,33H2,(H,39,40,41)(H,42,43,44)/p-2/b36-34+,37-35+	Congo corinth dianion	651.672	C12=C(C(=CC(=C1N)/N=N/C3=CC=C(C=C3)C4=CC=C(C=C4)/N=N/C5=CC(=C6C(=C5O)C=CC=C6)S([O-])(=O)=O)S([O-])(=O)=O)C=CC=C2	C32H21N5O7S2	TZCACGMZCLGYSG-VHJMTFITSA-L	3-({4'-[(1-amino-4-sulfonatonaphthalen-2-yl)diazenyl][1,1'-biphenyl]-4-yl}diazenyl)-4-hydroxynaphthalene-1-sulfonate		chebi:33554		formula	C32H21N5O7S2
chebi:116204				2-(4-chlorophenyl)sulfonylquinoxaline		C1=CC=C2C(=C1)N=CC(=N2)S(=O)(=O)C3=CC=C(C=C3)Cl	C14H9ClN2O2S	LLXDUUGOALZQRF-UHFFFAOYSA-N	InChI=1S/C14H9ClN2O2S/c15-10-5-7-11(8-6-10)20(18,19)14-9-16-12-3-1-2-4-13(12)17-14/h1-9H	304.753				lincs	LSM-27660;	;formula	C14H9ClN2O2S
chebi:92696				5-(2-fluorophenoxy)-8-quinolinol		C15H10FNO2	GPVKBSMNYKUXFN-UHFFFAOYSA-N	C1=CC=C(C(=C1)OC2=C3C=CC=NC3=C(C=C2)O)F	InChI=1S/C15H10FNO2/c16-11-5-1-2-6-14(11)19-13-8-7-12(18)15-10(13)4-3-9-17-15/h1-9,18H	255.244		chebi:35618		lincs	LSM-2877;	;formula	C15H10FNO2
chebi:122044				2-cyano-3-[2-(1-piperidinyl)-3-quinolinyl]-2-propenoic acid ethyl ester		CCOC(=O)C(=CC1=CC2=CC=CC=C2N=C1N3CCCCC3)C#N	C20H21N3O2	HAFDMQYCXZVSSA-UHFFFAOYSA-N	335.400	InChI=1S/C20H21N3O2/c1-2-25-20(24)17(14-21)13-16-12-15-8-4-5-9-18(15)22-19(16)23-10-6-3-7-11-23/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3				lincs	LSM-33487;	;formula	C20H21N3O2
chebi:58207				5-methyltetrahydropteroyltri-L-glutamate(4-)		HVRNKDVLFAVCJF-VJANTYMQSA-J	C30H35N9O12	InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/p-4/t16-,17-,18-,19-/m0/s1	5-methyltetrahydropteroyltri-L-glutamate	713.65200	5-methyltetrahydropteroyltri-L-glutamate tetraanion	CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12				formula	C30H35N9O12
chebi:108067				2-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]thiazin-4-one		238.332	C10H10N2OS2	CLDVQGQXZUANQB-UHFFFAOYSA-N	InChI=1S/C10H10N2OS2/c11-10-12-8-7(9(13)15-10)5-3-1-2-4-6(5)14-8/h1-4H2,(H2,11,12)	C1CCC2=C(C1)C3=C(S2)N=C(SC3=O)N				lincs	LSM-19444;	;formula	C10H10N2OS2
chebi:41097				3-(1H-indol-3-yl)-4-\{1-[(2R)-2-(1-methylpyrrolidin-2-yl)ethyl]-1H-indol-3-yl\}-1H-pyrrole-2,5-dione		3-(1H-INDOL-3-YL)-4-{1-[2-(1-METHYLPYRROLIDIN-2-YL)ETHYL]-1H-INDOL-3-YL}-1H-PYRROLE-2,5-DIONE	C27H26N4O2	LBFDERUQORUFIN-KRWDZBQOSA-N	438.52110	[H]N1C(=O)C(c2c([H])n([H])c3c([H])c([H])c([H])c([H])c23)=C(C1=O)c1c([H])n(c2c([H])c([H])c([H])c([H])c12)C([H])([H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]	InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/t17-/m0/s1	3-(1H-indol-3-yl)-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-1H-indol-3-yl)-1H-pyrrole-2,5-dione		chebi:55417		pdbechem	BI4;	;formula	C27H26N4O2
chebi:88616				(E)-7-Tetradecene		CCCCCC/C(=C(/CCCCCC)\\[H])/[H]	(e)-7-Tetradecene	InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h13-14H,3-12H2,1-2H3/b14-13+	UBDIXSAEHLOROW-BUHFOSPRSA-N	(7E)-tetradec-7-ene	C14H28	196.373				hmdb	HMDB61833;	;pmid	18612520	24421258	23874929	24511553;	;formula	C14H28
chebi:61685				(+)-cubenene		204.35110	[H][C@]12C=C(C)CC=C1[C@@H](C)CC[C@@H]2C(C)C	JUQGWBAOQUBVFP-GZBFAFLISA-N	(+)-cubenene	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13+,15+/m0/s1	(1S,4R,4aS)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7-hexahydronaphthalene	C15H24				metacyc	CPD-12880;	;formula	C15H24;	;reaxys	6501109
chebi:59579				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc		1883.66570	DINOPBPYOCMGGD-VEDJBHDQSA-N	C70H118N2O56	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	alpha-Manp-(1->2)-alpha-Manp-(1->2)-alpha-Manp-(1->3)-[alpha-Manp-(1->2)-alpha-Manp-(1->3)-[alpha-Manp-(1->2)-alpha-Manp-(1->6)]-alpha-Manp-(1->6)]-beta-Manp-(1->4)-beta-GlcpNAc-(1->4)-GlcpNAc	alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-GlcNAc	alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-D-glucose	InChI=1S/C70H118N2O56/c1-14(82)71-27-38(93)52(23(10-80)110-60(27)107)121-61-28(72-15(2)83)39(94)53(24(11-81)118-61)122-66-51(106)55(124-69-59(46(101)35(90)21(8-78)116-69)128-70-58(45(100)34(89)22(9-79)117-70)127-65-49(104)42(97)31(86)18(5-75)113-65)37(92)26(120-66)12-108-62-50(105)54(123-68-57(44(99)33(88)20(7-77)115-68)126-64-48(103)41(96)30(85)17(4-74)112-64)36(91)25(119-62)13-109-67-56(43(98)32(87)19(6-76)114-67)125-63-47(102)40(95)29(84)16(3-73)111-63/h16-70,73-81,84-107H,3-13H2,1-2H3,(H,71,82)(H,72,83)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,59+,60?,61+,62+,63-,64-,65-,66+,67+,68-,69-,70-/m1/s1	Man9(GlcNAc)2	alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc				beilstein	4215262;	;kegg	G00374;	;pmid	14527957;	;formula	C70H118N2O56
chebi:38986				hydridoboron(2.) (triplet)		InChI=1S/BH/h1H	11.81894	boranediyl (triplet)	[B][H]	hydridoboron(2.) (triplet)	UWBOAQKPEXKXSU-UHFFFAOYSA-N	BH		chebi:38985		formula	BH
chebi:105616				N-[[5-(2-chloro-4-nitrophenyl)-2-furanyl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide		SPQXPYXGMNMEAG-UHFFFAOYSA-N	C16H12ClN5O4	CC1=CC(=NN1)C(=O)NN=CC2=CC=C(O2)C3=C(C=C(C=C3)[N+](=O)[O-])Cl	373.751	InChI=1S/C16H12ClN5O4/c1-9-6-14(20-19-9)16(23)21-18-8-11-3-5-15(26-11)12-4-2-10(22(24)25)7-13(12)17/h2-8H,1H3,(H,19,20)(H,21,23)				lincs	LSM-16979;	;formula	C16H12ClN5O4
chebi:67990				(20R)-ginsenoside Rg3		RWXIFXNRCLMQCD-CZIWJLDFSA-N	[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(O)CCC=C(C)C	C42H72O13	785.01330	(3beta,12beta,20R)-12,20-dihydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42+/m0/s1				reaxys	5720811;	;formula	C42H72O13;	;pmid	22310172	23717166	23219978	18256474	22427454
chebi:51896				C545T		430.56292	10-(1,3-benzothiazol-2-yl)-1,1,7,7-tetramethyl-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one	MSDMPJCOOXURQD-UHFFFAOYSA-N	CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31	Coumarin 545T	C26H26N2O2S	InChI=1S/C26H26N2O2S/c1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23/h5-8,13-14H,9-12H2,1-4H3				patent	US6727362;	;formula	C26H26N2O2S
chebi:3686				chrysophanol-9-anthrone		1,8-dihydroxy-3-methylanthracen-9(10H)-one	Cc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1	C15H12O3	Chrysarobin	Chrysophanol anthrone	ZZBWSNKBZKPGAK-UHFFFAOYSA-N	chrysothrone	1,8-dihydroxy-3-methylanthrone	InChI=1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3	240.25398	Chrysophanic acid 9-anthrone	chrysophanol-9-anthrone	1,8-dihydroxy-3-methyl-9(10H)-anthracenone				beilstein	2333642;	;kegg	C10314;	;formula	C15H12O3;	;lipid_maps_instance	LMPK13040005;	;cas	491-58-7;	;knapsack	C00002806
chebi:67087				phosphatidylcholine O-44:1		C52H104NO7P	PC O-44:1	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	885.75499	phosphatidylcholine(O-44:1)	PC(O-44:1)	GPCho(O-44:1)		chebi:68489		formula	C52H104NO7P
chebi:3812				Coleone A		C20H22O6	358.386	InChI=1S/C20H22O6/c1-6-7-20(5)13-9(4)11-12(17(24)18(13)26-19(20)25)14(21)10(8(2)3)15(22)16(11)23/h6,8,19,22,24-25H,1,7H2,2-5H3/t19?,20-/m1/s1	Coleone A	CC(C)C1=C(O)C(=O)c2c(C)c3c(OC(O)[C@]3(C)CC=C)c(O)c2C1=O	WKRCSOAPKREAOF-GFOWMXPYSA-N				cas	1984-44-7;	;kegg	C10317;	;knapsack	C00002808;	;formula	C20H22O6
chebi:118206				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]benzamide		InChI=1S/C25H31N3O4/c29-18-23-22(26-25(31)19-7-3-1-4-8-19)12-11-21(32-23)17-24(30)28-15-13-27(14-16-28)20-9-5-2-6-10-20/h1-10,21-23,29H,11-18H2,(H,26,31)/t21-,22+,23-/m1/s1	437.532	C1C[C@@H]([C@H](O[C@H]1CC(=O)N2CCN(CC2)C3=CC=CC=C3)CO)NC(=O)C4=CC=CC=C4	AVWHUTQXLFJWQV-XPWALMASSA-N	C25H31N3O4				lincs	LSM-29655;	;formula	C25H31N3O4
chebi:92894				4-[(1-methyl-5-tetrazolyl)thio]-5-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine		PPVZUZPOOWQBMA-UHFFFAOYSA-N	InChI=1S/C15H9F3N6S2/c1-24-14(21-22-23-24)26-13-11-9(6-25-12(11)19-7-20-13)8-4-2-3-5-10(8)15(16,17)18/h2-7H,1H3	CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=CC=C4C(F)(F)F	C15H9F3N6S2	394.400		chebi:35683		lincs	LSM-3136;	;formula	C15H9F3N6S2
chebi:17773		chebi:13010	chebi:4232	chebi:59454	chebi:58492	chebi:21076		D-ribonate		D-ribonate	OC[C@@H](O)[C@@H](O)[C@@H](O)C([O-])=O	C5H9O6	D-Ribonate	QXKAIJAYHKCRRA-BXXZVTAOSA-M	165.12140	InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4-/m1/s1		chebi:33527		beilstein	3905365;	;kegg	C01685;	;formula	C5H9O6	165.12140
chebi:89935				3,4-Methylenesebacic acid		3,4-dimethylidenedecanedioic acid	226.269	YVOCTABTPCVYNG-UHFFFAOYSA-N	OC(=O)CCCCCC(=C)C(=C)CC(O)=O	InChI=1S/C12H18O4/c1-9(10(2)8-12(15)16)6-4-3-5-7-11(13)14/h1-8H2,(H,13,14)(H,15,16)	C12H18O4		chebi:35819		hmdb	HMDB59729;	;pmid	2338430;	;formula	C12H18O4
chebi:30203				tetrafluorophosphate(1-)		tetrafluorophosphanuide	InChI=1S/F4P/c1-5(2,3)4/q-1	106.96737	PF4(-)	F4P	[PF4](-)	F[P-](F)(F)F	tetrafluoridophosphate(1-)	GAKJPRUKTVKWNX-UHFFFAOYSA-N	PF4-				cas	25443-47-4;	;gmelin	323688;	;formula	F4P
chebi:127120				(6R,7R,8R)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-(1-oxo-2-phenylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C26H28N2O3/c1-18(2)8-9-19-10-12-21(13-11-19)26-22-15-27(16-25(31)28(22)23(26)17-29)24(30)14-20-6-4-3-5-7-20/h3-7,10-13,18,22-23,26,29H,14-17H2,1-2H3/t22-,23-,26+/m0/s1	416.513	CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CC4=CC=CC=C4	C26H28N2O3	QLTLHCXYXFRUOC-JCYRPKCISA-N				lincs	LSM-38682;	;formula	C26H28N2O3
chebi:18253		chebi:20572	chebi:12129		5-guanidino-2-oxopentanoate		ARBHXJXXVVHMET-UHFFFAOYSA-M	5-guanidino-2-oxo-pentanoate	C6H10N3O3	5-guanidino-2-oxopentanoate	5-carbamimidamido-2-oxopentanoate	InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)/p-1	2-oxo-5-guanidinopentanoate	NC(=N)NCCCC(=O)C([O-])=O	2-oxo-5-guanidino-pentanoate	172.16202		chebi:35179		kegg	C03771;	;formula	C6H10N3O3
chebi:94986				N-(2,5-dimethoxyphenyl)sulfonyl-N-(4-methoxyphenyl)benzamide		InChI=1S/C22H21NO6S/c1-27-18-11-9-17(10-12-18)23(22(24)16-7-5-4-6-8-16)30(25,26)21-15-19(28-2)13-14-20(21)29-3/h4-15H,1-3H3	COC1=CC=C(C=C1)N(C(=O)C2=CC=CC=C2)S(=O)(=O)C3=C(C=CC(=C3)OC)OC	OMUJNJUHZHOBJY-UHFFFAOYSA-N	C22H21NO6S	427.472		chebi:22702		lincs	LSM-6210;	;formula	C22H21NO6S
chebi:41945				9-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)guanine		347.22142	C10H14N5O7P	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@@H](O)[C@H](COP(O)(O)=O)O1	InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m1/s1	LTFMZDNNPPEQNG-SRQIZXRXSA-N	2-amino-9-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)-1,9-dihydro-6H-purin-6-one	2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE	L-2'-deoxy-5'-guanylic acid		chebi:36993		beilstein	1231121;	;pdbechem	DFG;	;formula	C10H14N5O7P
chebi:128548				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO	614.776	BPRBOEBHCISTIC-SBCJZHDBSA-N	InChI=1S/C36H46N4O5/c1-26-22-40(27(2)25-41)36(43)32-21-31(37-35(42)15-16-39-17-19-44-20-18-39)13-14-33(32)45-34(26)24-38(3)23-28-9-11-30(12-10-28)29-7-5-4-6-8-29/h4-14,21,26-27,34,41H,15-20,22-25H2,1-3H3,(H,37,42)/t26-,27-,34-/m0/s1	C36H46N4O5				lincs	LSM-40102;	;formula	C36H46N4O5
chebi:57386				octanoyl-CoA(4-)		3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} diphosphate)	KQMZYOXOBSXMII-CECATXLMSA-J	capryloyl-CoA tetraanion	InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t18-,22-,23-,24+,28-/m1/s1	octanoyl-coenzyme A(4-)	CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	octanoyl-CoA tetraanion	capryloyl-coenzyme A(4-)	capryloyl-CoA(4-)	octanoyl-CoA	889.69900	C29H46N7O17P3S		chebi:90546	chebi:77332		formula	C29H46N7O17P3S
chebi:16872		chebi:12514	chebi:21747	chebi:7302		N-malonylanthranilate		InChI=1S/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)/p-2	[O-]C(=O)CC(=O)Nc1ccccc1C([O-])=O	ZDSSCYCDBASEJQ-UHFFFAOYSA-L	N-Malonylanthranilate	C10H7NO5	221.16632	2-[(carboxylatoacetyl)amino]benzoate		chebi:28965		kegg	C03147;	;formula	C10H7NO5
chebi:102675				2-[(2S,3R,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide		C21H22Cl2N2O5S	485.383	LRDWIZFOJOHHOT-CDHQVMDDSA-N	C1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	InChI=1S/C21H22Cl2N2O5S/c22-17-8-6-14(10-18(17)23)12-24-21(27)11-15-7-9-19(20(13-26)30-15)25-31(28,29)16-4-2-1-3-5-16/h1-10,15,19-20,25-26H,11-13H2,(H,24,27)/t15-,19-,20-/m1/s1		chebi:35358		lincs	LSM-14022;	;formula	C21H22Cl2N2O5S
chebi:114655				3,4-dimethoxy-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide		InChI=1S/C19H16F7NO4/c1-29-14-5-3-10(7-15(14)30-2)16(28)27-11-4-6-13(12(8-11)19(24,25)26)31-9-18(22,23)17(20)21/h3-8,17H,9H2,1-2H3,(H,27,28)	C19H16F7NO4	455.324	COC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)OCC(C(F)F)(F)F)C(F)(F)F)OC	YRRHKSBORHLKLJ-UHFFFAOYSA-N		chebi:22702		lincs	LSM-26117;	;formula	C19H16F7NO4
chebi:76426				3-oxooctanedioyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[7-carboxy-3-oxoheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	937.69700	3-ketosuberyl-coenzyme A	3-oxosuberyl-coenzyme A	InChI=1S/C29H46N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h14-15,17,22-24,28,42-43H,3-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/t17-,22-,23-,24+,28-/m1/s1	C29H46N7O20P3S	3-ketooctanedioyl-coenzyme A	3-oxosuberyl-CoA	3-ketooctanedioyl-CoA	3-oxooctanedioyl-coenzyme A	3-ketosuberyl-CoA	YBYNWPGFFKQFTA-NOQDIWQESA-N	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCC(O)=O		chebi:17984		formula	C29H46N7O20P3S
chebi:79687				16alpha-Fluoroandrost-4-ene-3,17-dione		C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](F)C2=O	WVGGMHNJNOYSMF-NBBHSKLNSA-N	InChI=1S/C19H25FO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h9,13-16H,3-8,10H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1	304.39900	C19H25FO2				kegg	C15169;	;formula	C19H25FO2
chebi:79657				D-Homo-17a-oxa-5alpha-androstan-3beta-ol acetate		C21H34O3	WIXLMLSHJRVECU-YQUGOWONSA-N	InChI=1S/C21H34O3/c1-14(22)24-16-8-10-20(2)15(13-16)6-7-17-18(20)9-11-21(3)19(17)5-4-12-23-21/h15-19H,4-13H2,1-3H3/t15-,16-,17+,18-,19-,20-,21-/m0/s1	334.49290	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCCO[C@@]4(C)CC[C@H]23)C1				kegg	C15139;	;formula	C21H34O3
chebi:60307				alpha-GalNAc-(1->2)-alpha-DD-Hep-(1->6)-alpha-GlcNGly-(1->4)-[alpha-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-GalA-(1->3)-[alpha-Hep-(1->7)]-alpha-Hep6PEtn-(1->3)-[beta-Glc-(1->4)]-alpha-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-Arap4N-(1->8)]-alpha-Kdo		4-amino-4-deoxy-beta-L-arabinopyranosyl-(1->8)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-5-O-[(2S,3S,4R,5R,6R)-4-({2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->2)-D-glycero-alpha-D-manno-heptopyranosyl-(1->6)-2-deoxy-2-(glycylamino)-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->2)-D-glycero-alpha-D-manno-heptopyranosyl-(1->2)]-alpha-D-galactopyranuronosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-6-O-[(3-aminopropoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl}oxy)-6-[(1S)-1,2-dihydroxyethyl]-5-(beta-D-glucopyranosyloxy)-3-hydroxytetrahydro-2H-pyran-2-yl]-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	2639.23670	[H][C@@]1(O[C@H](OC[C@H](OP(O)(=O)OCCCN)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](O)(O[C@]4([H])[C@H](O)CO[C@H]4OC[C@H](N)[C@H](O)[C@H]4O)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H](O[C@H]3O[C@@H]([C@H](O)[C@H](O[C@H]4O[C@H](CO[C@H]5O[C@]([H])([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@H]4NC(=O)CN)[C@H]3O[C@H]3O[C@]([H])([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@]([H])([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)C(O)=O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	C94H160N5O78P	P. Penneri 8 LPS Core	InChI=1S/C94H160N5O78P/c1-20(108)98-36-43(123)40(120)31(14-106)156-80(36)170-75-52(132)50(130)64(25(112)10-102)161-88(75)154-18-33-42(122)44(124)37(99-35(117)7-96)81(158-33)167-72-59(139)74(79(142)143)169-90(78(72)173-89-76(53(133)51(131)65(162-89)26(113)11-103)171-85-57(137)47(127)49(129)63(160-85)24(111)9-101)166-71-58(138)69(34(177-178(149,150)155-4-2-3-95)19-153-83-55(135)46(126)48(128)62(159-83)23(110)8-100)164-86(60(71)140)168-73-61(141)87(163-67(28(115)13-105)77(73)172-84-56(136)45(125)41(121)32(15-107)157-84)165-70-30(174-94(92(146)147)5-22(109)39(119)66(176-94)27(114)12-104)6-93(148,91(144)145)175-68(70)29(116)17-152-82-54(134)38(118)21(97)16-151-82/h21-34,36-78,80-90,100-107,109-116,118-141,148H,2-19,95-97H2,1H3,(H,98,108)(H,99,117)(H,142,143)(H,144,145)(H,146,147)(H,149,150)/t21-,22+,23-,24-,25+,26+,27+,28-,29+,30+,31+,32+,33+,34-,36+,37+,38-,39+,40-,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54+,55-,56+,57-,58+,59+,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71-,72-,73+,74-,75-,76-,77+,78+,80+,81+,82+,83-,84-,85+,86+,87+,88-,89+,90-,93+,94+/m0/s1	OLKIUGFEQWUTDC-PKEQANEASA-N				pmid	18373243;	;formula	C94H160N5O78P
chebi:67459				ajubractin C		C29H44O9	KBXQQUMGZJQQJC-IOTHXJBKSA-N	3beta-(2-methyl)-butyryloxy-14,15-dihydroclerodin	(1R,2S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylbutanoate	536.65430	CCC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1	InChI=1S/C29H44O9/c1-7-16(2)25(32)37-22-9-8-21-27(6,23-13-20-10-11-33-26(20)38-23)17(3)12-24(36-19(5)31)28(21,14-34-18(4)30)29(22)15-35-29/h16-17,20-24,26H,7-15H2,1-6H3/t16?,17-,20-,21-,22+,23+,24+,26+,27+,28+,29-/m1/s1		chebi:133131	chebi:47622		pmid	21539300;	;formula	C29H44O9;	;reaxys	21534274
chebi:85183				ombitasvir		PIDFDZJZLOTZTM-KHVQSSSXSA-N	C50H67N7O8	894.10910	InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1	ABT 267	COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[C@@H]1CC[C@H](N1c1ccc(cc1)C(C)(C)C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)cc1	ABT-267	dimethyl ([(2S,5S)-1-(4-tert-butylphenyl)pyrrolidine-2,5-diyl]bis{(4,1-phenylene)carbamoyl(2S)pyrrolidine-2,1-diyl[(2S)-3-methyl-1-oxobutane-1,2-diyl]})biscarbamate	ombitasvir		chebi:46761	chebi:23003		wikipedia	Ombitasvir;	;kegg	D10576;	;formula	C50H67N7O8;	;cas	1258226-87-7;	;pmid	25706092	25451055	25644279	25646891	25680759	25246359	25365973;	;reaxys	24582175
chebi:103210				hexahydrophthalic anhydride		Hexahydrophthalic acid anhydride	1,2-Cyclohexanedicarboxylic anhydride	C8H10O3	HHPA	MUTGBJKUEZFXGO-UHFFFAOYSA-N	1,2-Cyclohexane dicarboxylic anhydride	Cyclohexane-1,2-dicarboxylic acid anhydride	Cyclohexane-1,2-dicarboxylic anhydride	hexahydro-1,3-isobenzofurandione	1,2-Cyclohexanedicarboxylic acid anhydride	O=C1OC(=O)C2CCCCC12	154.16320	hexahydro-2-benzofuran-1,3-dione	InChI=1S/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2				beilstein	83213;	;formula	C8H10O3;	;cas	85-42-7;	;patent	KR20100115622;	;pmid	11952343	14602520	8252966	8209838	1789402	17939153	8354574	8865592	14728981	9348723	23899216	11409596	4008795	16243718	9878586;	;reaxys	83213
chebi:88824				N-Acetylcadaverine		Acetylcadaverine	InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)	N-(5-aminopentyl)acetamide	N-(5-Aminopentyl)acetamide	N(CCCCCN)C(=O)C	C7H16N2O	Monoacetyl cadaverine	RMOIHHAKNOFHOE-UHFFFAOYSA-N	144.215		chebi:37622		cas	32343-73-0;	;hmdb	HMDB02284;	;pmid	17723614	894508	3757213	9929159;	;formula	C7H16N2O
chebi:111652				(2S,3S)-10-amino-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one		307.389	InChI=1S/C16H25N3O3/c1-10-8-19(11(2)9-20)16(21)12-5-4-6-13(17)15(12)22-14(10)7-18-3/h4-6,10-11,14,18,20H,7-9,17H2,1-3H3/t10-,11-,14+/m0/s1	CZXYLKJVFUIZEK-COPLHBTASA-N	C16H25N3O3	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N)O[C@@H]1CNC)[C@@H](C)CO		chebi:35618		lincs	LSM-23066;	;formula	C16H25N3O3
chebi:111763				N-demethylindolmycin		C13H13N3O2	InChI=1S/C13H13N3O2/c1-7(11-12(17)16-13(14)18-11)9-6-15-10-5-3-2-4-8(9)10/h2-7,11,15H,1H3,(H2,14,16,17)/t7-,11+/m1/s1	JMQXZRUQJGJVSC-HQJQHLMTSA-N	(5S)-2-amino-5-[(1R)-1-(1H-indol-3-yl)ethyl]-1,3-oxazol-4(5H)-one	243.262	C12=CC=CC=C1C(=CN2)[C@@H](C)[C@]3(C(N=C(O3)N)=O)[H]				reaxys	8988159;	;pmid	25730866;	;formula	C13H13N3O2;	;metacyc	CPD-18933
chebi:112063				N-[(4R,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide		JWVSYBUNCRQTID-OSWQYVSFSA-N	C28H37FN4O5	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	528.617	InChI=1S/C28H37FN4O5/c1-18-14-33(26(34)16-31(3)4)19(2)17-38-24-12-11-22(30-27(35)20-7-9-21(29)10-8-20)13-23(24)28(36)32(5)15-25(18)37-6/h7-13,18-19,25H,14-17H2,1-6H3,(H,30,35)/t18-,19+,25+/m0/s1		chebi:24995		lincs	LSM-23476;	;formula	C28H37FN4O5
chebi:92112				N-[[(3S,9R,10R)-16-[[anilino(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcarbamic acid 2-methoxyethyl ester		628.757	MCHAAKXTOWCWGS-DUXAABNJSA-N	C33H48N4O8	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)OCCOC	InChI=1S/C33H48N4O8/c1-23-20-37(24(2)22-38)31(39)28-19-27(35-32(40)34-26-12-7-6-8-13-26)14-15-29(28)45-25(3)11-9-10-16-43-30(23)21-36(4)33(41)44-18-17-42-5/h6-8,12-15,19,23-25,30,38H,9-11,16-18,20-22H2,1-5H3,(H2,34,35,40)/t23-,24+,25+,30+/m1/s1		chebi:24995		lincs	LSM-2113;	;formula	C33H48N4O8
chebi:89731				PC(16:1(9Z)/16:0)		1-Palmitoleoyl-2-palmitoyl-sn-glycero-3-phosphocholine	GPCho(16:1/16:0)	PC aa C32:1	GPCho(16:1w7/16:0)	Phosphatidylcholine(32:1)	(2-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(16:1n7/16:0)	PC(16:1/16:0)	Lecithin	Phosphatidylcholine(16:1w7/16:0)	Phosphatidylcholine(16:1/16:0)	GPCho(32:1)	C40H78NO8P	PC(16:1w7/16:0)	PC(32:1)	PC(16:1n7/16:0)	732.025	InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,38H,6-15,17,19-37H2,1-5H3/b18-16-/t38-/m1/s1	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	IPMVHVDAYPUFKH-WYRBGLKBSA-N	Phosphatidylcholine(16:1n7/16:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08001;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C40H78NO8P;	;pmid	24023812
chebi:97263				N-[(2S,3R)-4-[(4-fluorophenyl)carbamoyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyloxane-4-carboxamide		453.548	C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)C(=O)C2CCOCC2)OC	InChI=1S/C23H36FN3O5/c1-16(21(31-4)14-26(3)22(29)18-9-11-32-12-10-18)13-27(17(2)15-28)23(30)25-20-7-5-19(24)6-8-20/h5-8,16-18,21,28H,9-15H2,1-4H3,(H,25,30)/t16-,17-,21-/m1/s1	OIIKGOKDOCINHJ-CBGDNZLLSA-N	C23H36FN3O5				lincs	LSM-8642;	;formula	C23H36FN3O5
chebi:111574				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		NJKSMJYTSLFNSQ-ISTJGCCRSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO	C34H43N5O6	617.736	InChI=1S/C34H43N5O6/c1-23-20-39(24(2)22-40)33(42)28-19-26(35-32(41)13-14-38-15-17-44-18-16-38)11-12-30(28)45-31(23)21-37(3)34(43)36-29-10-6-8-25-7-4-5-9-27(25)29/h4-12,19,23-24,31,40H,13-18,20-22H2,1-3H3,(H,35,41)(H,36,43)/t23-,24-,31+/m0/s1				lincs	LSM-22988;	;formula	C34H43N5O6
chebi:125128				1-[(1S,5R)-7-[4-(2-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-pyridin-4-ylethanone		C25H25N3O	383.486	InChI=1S/C25H25N3O/c1-17-4-2-3-5-21(17)19-6-8-20(9-7-19)25-22-15-28(16-23(25)27-22)24(29)14-18-10-12-26-13-11-18/h2-13,22-23,25,27H,14-16H2,1H3/t22-,23+,25?	UMSXZDJSAVZTBK-HCGNOCCLSA-N	CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)CC5=CC=NC=C5				lincs	LSM-36590;	;formula	C25H25N3O
chebi:17837		chebi:13025	chebi:21097		D-tagatose 6-phosphate		6-O-phosphono-D-lyxo-hex-2-ulose	6-O-phosphono-D-tagatose	D-lyxo-hex-2-ulose 6-(dihydrogen phosphate)	D-tagatose 6-(dihydrogen phosphate)	260.13578	C6H13O9P		chebi:49094		formula	C6H13O9P
chebi:42564				alpha-D-fucose		SHZGCJCMOBCMKK-PHYPRBDBSA-N	InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m1/s1	ALPHA-D-FUCOSE	6-deoxy-alpha-D-galactopyranose	alpha-D-Fucp	alpha-D-Fuc	164.15648	alpha-D-fucopyranose	C6H12O5	C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O		chebi:2179		pdbechem	FCA;	;formula	C6H12O5;	;beilstein	1237252;	;drugbank	DB03485;	;pmid	8154046	6772711;	;reaxys	1237252
chebi:96473				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		MIOBFWIJYZOKSQ-FONBTEPMSA-N	571.622	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3OC)O[C@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@H](C)CO	InChI=1S/C32H33N3O7/c1-20-16-35(21(2)18-36)32(38)25-13-22(9-10-23-7-5-6-8-26(23)39-4)15-33-30(25)42-29(20)17-34(3)31(37)24-11-12-27-28(14-24)41-19-40-27/h5-8,11-15,20-21,29,36H,16-19H2,1-4H3/t20-,21+,29-/m0/s1	C32H33N3O7				lincs	LSM-7852;	;formula	C32H33N3O7
chebi:83618				(R)-mandipropamid		COc1cc(CCNC(=O)[C@H](OCC#C)c2ccc(Cl)cc2)ccc1OCC#C	C23H22ClNO4	411.87800	KWLVWJPJKJMCSH-JOCHJYFZSA-N	(2R)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)acetamide	InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)/t22-/m1/s1		chebi:83617		pmid	24243861;	;formula	C23H22ClNO4
chebi:78850				(2E,7R)-7-hydroxyoct-2-enoic acid		C8H14O3	TWDBRKLFYIPUTJ-PTYLAXBQSA-N	C[C@@H](O)CCC\\C=C\\C(O)=O	InChI=1S/C8H14O3/c1-7(9)5-3-2-4-6-8(10)11/h4,6-7,9H,2-3,5H2,1H3,(H,10,11)/b6-4+/t7-/m1/s1	158.19500		chebi:79020	chebi:78954	chebi:59554	chebi:131869		formula	C8H14O3
chebi:38903				phenyl cyanate		InChI=1S/C7H5NO/c8-6-9-7-4-2-1-3-5-7/h1-5H	phenyl cyanate	119.12074	PhOCN	Phenylcyanat	N#COc1ccccc1	cyanic acid, phenyl ester	CWHFDTWZHFRTAB-UHFFFAOYSA-N	C7H5NO				beilstein	507925;	;cas	1122-85-6;	;gmelin	602121;	;formula	C7H5NO
chebi:63704				(+)-Tau-muurolol		[H][C@]12C=C(C)CC[C@@]1([H])[C@](C)(O)CC[C@@H]2C(C)C	C15H26O	222.36630	LHYHMMRYTDARSZ-KBUPBQIOSA-N	(+)-T-muurolol	(1R,4R,4aS,8aR)-4-isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol	InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m1/s1				pmid	21276937;	;formula	C15H26O;	;reaxys	6567255
chebi:50823				magnetite nanoparticle				chebi:46726		formula	
chebi:122190				3-[[3-(1,3-benzodioxol-5-yl)-1-oxoprop-2-enyl]amino]-1H-indole-2-carboxylic acid		350.326	C19H14N2O5	JKHKOWTVDYDCFZ-UHFFFAOYSA-N	C1OC2=C(O1)C=C(C=C2)C=CC(=O)NC3=C(NC4=CC=CC=C43)C(=O)O	InChI=1S/C19H14N2O5/c22-16(8-6-11-5-7-14-15(9-11)26-10-25-14)21-17-12-3-1-2-4-13(12)20-18(17)19(23)24/h1-9,20H,10H2,(H,21,22)(H,23,24)		chebi:46867		lincs	LSM-33633;	;formula	C19H14N2O5
chebi:31793				magnesium carbonate		84.31390	Magnesium carbonate anhydrous	CMgO3	CO3.Mg	MgCO3	InChI=1S/CH2O3.Mg/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2	Magnesiumkarbonat	magnesium carbonate	[Mg++].[O-]C([O-])=O	Magnesium carbonate	ZLNQQNXFFQJAID-UHFFFAOYSA-L				wikipedia	Magnesium_Carbonate;	;cas	546-93-0;	;kegg	C12893;	;formula	CMgO3	CO3.Mg
chebi:25492				neo-inositol		InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5-,6-	180.15588	(1s,2R,3R,4s,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol	1,2,3/4,5,6-cyclohexanehexol	C6H12O6	O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	neo-inositol	CDAISMWEOUEBRE-DCLYFUHFSA-N		chebi:24848		formula	C6H12O6
chebi:113435				1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C24H33F3N6O4/c1-16-12-32(17(2)14-34)22(35)5-4-10-33-20(11-28-30-33)15-37-21(16)13-31(3)23(36)29-19-8-6-18(7-9-19)24(25,26)27/h6-9,11,16-17,21,34H,4-5,10,12-15H2,1-3H3,(H,29,36)/t16-,17-,21+/m1/s1	526.553	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	MHRPTBSVTMBPJG-LZJOCLMNSA-N	C24H33F3N6O4		chebi:24995		lincs	LSM-24845;	;formula	C24H33F3N6O4
chebi:117827				4-fluoro-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		565.699	InChI=1S/C28H40FN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20+,21+,27+/m0/s1	OPIQAKQROYPQNZ-ZAACQVCWSA-N	C28H40FN3O6S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-29276;	;formula	C28H40FN3O6S
chebi:97687				LSM-9066		IUNMLESRWJTJRT-AZOUXBGGSA-N	InChI=1S/C26H33N3O3/c1-28-22-15-29-21(13-12-19(26(29)32)18-10-6-3-7-11-18)24(28)23(20(22)16-30)25(31)27-14-17-8-4-2-5-9-17/h3,6-7,10-13,17,20,22-24,30H,2,4-5,8-9,14-16H2,1H3,(H,27,31)/t20-,22-,23+,24+/m1/s1	435.560	CN1[C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@H]1[C@H]([C@@H]2CO)C(=O)NCC5CCCCC5	C26H33N3O3				lincs	LSM-9066;	;formula	C26H33N3O3
chebi:94925				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		C27H33Cl2N3O4	InChI=1S/C27H33Cl2N3O4/c1-16-12-32(17(2)15-33)27(35)20-5-4-6-23(30-26(34)19-8-9-19)25(20)36-24(16)14-31(3)13-18-7-10-21(28)22(29)11-18/h4-7,10-11,16-17,19,24,33H,8-9,12-15H2,1-3H3,(H,30,34)/t16-,17-,24-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	534.476	MNMLFFQUHHOZKL-HOZJOUCCSA-N		chebi:23697		lincs	LSM-6144;	;formula	C27H33Cl2N3O4
chebi:219815		chebi:44527		4-[(2-aminophenyl)thio]butylphosphonic acid		Nc1ccccc1SCCCCP(O)(O)=O	C10H16NO3PS	4-(2-aminophenylthio)-butylphosphonic acid	261.27800	InChI=1S/C10H16NO3PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-2,5-6H,3-4,7-8,11H2,(H2,12,13,14)	POZPBCXLYRZUTO-UHFFFAOYSA-N	{4-[(2-aminophenyl)sulfanyl]butyl}phosphonic acid				patent	US5635449;	;pmid	10476857;	;formula	C10H16NO3PS	261.27800;	;reaxys	8326041
chebi:124718				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CNC)[C@H](C)CO	456.536	SBTJRJPUBKNDRG-WJONJSRFSA-N	InChI=1S/C24H32N4O5/c1-15-13-28(16(2)14-29)23(30)20-11-18(7-10-21(20)33-22(15)12-25-3)27-24(31)26-17-5-8-19(32-4)9-6-17/h5-11,15-16,22,25,29H,12-14H2,1-4H3,(H2,26,27,31)/t15-,16+,22+/m0/s1	C24H32N4O5				lincs	LSM-36160;	;formula	C24H32N4O5
chebi:115084				LSM-26546		C16H12ClNO5	InChI=1S/C16H12ClNO5/c1-9-5-2-3-6-10(9)18-13-12(17)15(20)23-16(13)22-14(19)11-7-4-8-21-11/h2-8,12,16H,1H3	APSCARLKDBOHLQ-UHFFFAOYSA-N	CC1=CC=CC=C1N=C2C(C(=O)OC2OC(=O)C3=CC=CO3)Cl	333.724		chebi:33308		lincs	LSM-26546;	;formula	C16H12ClNO5
chebi:102914				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		CC1=CC(=CC=C1)S(=O)(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)NC4=CC=C(C=C4)C5=CC=CC=C5)O	InChI=1S/C30H34N2O6S/c1-21-6-5-9-27(16-21)39(35,36)32-18-25(33)19-37-20-29-28(32)15-14-26(38-29)17-30(34)31-24-12-10-23(11-13-24)22-7-3-2-4-8-22/h2-13,16,25-26,28-29,33H,14-15,17-20H2,1H3,(H,31,34)/t25-,26-,28+,29-/m0/s1	LOPBZILAZMWERO-KGKLHAENSA-N	C30H34N2O6S	550.668				lincs	LSM-14260;	;formula	C30H34N2O6S
chebi:113582				N-[(2R,3R)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		C28H31FN6O5	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	CPPFQQQOTXHNMM-GGUMNFRJSA-N	550.582	InChI=1S/C28H31FN6O5/c1-17-14-35(18(2)16-36)27(38)21-5-4-6-22(33-26(37)23-13-30-11-12-31-23)25(21)40-24(17)15-34(3)28(39)32-20-9-7-19(29)8-10-20/h4-13,17-18,24,36H,14-16H2,1-3H3,(H,32,39)(H,33,37)/t17-,18-,24+/m1/s1				lincs	LSM-25014;	;formula	C28H31FN6O5
chebi:105224				2-[(3-chlorophenyl)methoxy]-3-methylquinoxaline		284.741	C16H13ClN2O	LPUUHMIWHPZXGE-UHFFFAOYSA-N	InChI=1S/C16H13ClN2O/c1-11-16(19-15-8-3-2-7-14(15)18-11)20-10-12-5-4-6-13(17)9-12/h2-9H,10H2,1H3	CC1=NC2=CC=CC=C2N=C1OCC3=CC(=CC=C3)Cl				lincs	LSM-16587;	;formula	C16H13ClN2O
chebi:117048				N-hexacosanoyl-14-methylhexadecasphinganine-1-phosphocholine		InChI=1S/C48H99N2O6P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32-35-38-41-48(52)49-46(44-56-57(53,54)55-43-42-50(4,5)6)47(51)40-37-34-31-29-28-30-33-36-39-45(3)8-2/h45-47,51H,7-44H2,1-6H3,(H-,49,52,53,54)/t45?,46-,47+/m0/s1	SM 43:0;3	C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]	831.285	SM (d17:0;3/26:0)	URKGNSIZAASXFK-MKISUTETSA-N	C48H99N2O6P	N-hexacosanoyl-14-methylhexadecadihydrosphingosine-1-phosphocholine	(2S,3R)-2-(hexacosanoylamino)-3-hydroxy-14-methylhexadecyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:64583		pmid	23894595;	;formula	C48H99N2O6P
chebi:128257				(8R,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		434.575	InChI=1S/C26H34N4O2/c31-18-24-25(20-11-9-19(10-12-20)21-6-5-13-27-16-21)23-17-29(14-3-4-15-30(23)24)26(32)28-22-7-1-2-8-22/h5-6,9-13,16,22-25,31H,1-4,7-8,14-15,17-18H2,(H,28,32)/t23-,24+,25-/m0/s1	RPTGGNGSRVNLFR-GVAUOCQISA-N	C26H34N4O2	C1CCC(C1)NC(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C5=CN=CC=C5				lincs	LSM-39812;	;formula	C26H34N4O2
chebi:16588		chebi:12989	chebi:21035	chebi:4193		D-hamamelose 2(1)-(dihydrogen phosphate)		[H]C(=O)[C@@](O)(COP(O)(O)=O)[C@H](O)[C@H](O)CO	D-Hamamelose 2(1)-phosphate	260.13580	2-C-[(phosphonooxy)methyl]-D-ribose	InChI=1S/C6H13O9P/c7-1-4(9)5(10)6(11,2-8)3-15-16(12,13)14/h2,4-5,7,9-11H,1,3H2,(H2,12,13,14)/t4-,5-,6-/m1/s1	RIOZVCDMYGAYCJ-HSUXUTPPSA-N	C6H13O9P				kegg	C03606;	;formula	C6H13O9P
chebi:99725				2-[(2S,4aS,12aS)-8-[[(cyclopentylamino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclopropylmethyl)acetamide		OPKRVFTXMKZUJR-IEIRFRATSA-N	484.589	C26H36N4O5	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4CCCC4)CC(=O)NCC5CC5	InChI=1S/C26H36N4O5/c1-30-21-10-9-19(13-24(31)27-14-16-6-7-16)35-23(21)15-34-22-11-8-18(12-20(22)25(30)32)29-26(33)28-17-4-2-3-5-17/h8,11-12,16-17,19,21,23H,2-7,9-10,13-15H2,1H3,(H,27,31)(H2,28,29,33)/t19-,21-,23+/m0/s1		chebi:35618		lincs	LSM-11104;	;formula	C26H36N4O5
chebi:98670				(2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		BQGNOLIJCHASHD-HFOXQMJASA-N	InChI=1S/C27H35N3O4/c1-28(2)27(33)25-22(16-31)21-15-29-23(24(21)30(25)14-17-6-4-5-7-17)13-12-20(26(29)32)18-8-10-19(34-3)11-9-18/h8-13,17,21-22,24-25,31H,4-7,14-16H2,1-3H3/t21-,22-,24+,25-/m0/s1	CN(C)C(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)OC)[C@@H]2N1CC5CCCC5)CO	C27H35N3O4	465.586				lincs	LSM-10049;	;formula	C27H35N3O4
chebi:63477				iodothyroninate		iodothyroninates		chebi:33558		formula	
chebi:81269				Magnoloside B		CC1OC(OC2C(OCCc3ccc(O)c(O)c3)OC(COC3OC(CO)C(O)C(O)C3O)C(O)C2OC(=O)\\C=C\\c2ccc(O)c(O)c2)C(O)C(O)C1O	InChI=1S/C35H46O20/c1-14-24(42)27(45)30(48)34(51-14)55-32-31(54-23(41)7-4-15-2-5-17(37)19(39)10-15)26(44)22(13-50-33-29(47)28(46)25(43)21(12-36)52-33)53-35(32)49-9-8-16-3-6-18(38)20(40)11-16/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+	786.72770	C35H46O20	MGCIVWNKCIWQHX-QPJJXVBHSA-N				kegg	C17679;	;formula	C35H46O20
chebi:62000				glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A(10-)		glucosyl-heptosyl-(phosphoheptosyl)2-(Kdo)2-lipid A	glucosyl-heptosyl3-KDO2-lipid A-bisphosphate(10-)	InChI=1S/C137H250N2O68P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)189-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)194-123-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)188-99(155)67-61-55-49-43-36-30-24-18-12-6)128(186-81-95-107(161)122(193-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(191-95)207-211(182,183)184)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)192-96(121(123)204-208(173,174)175)82-187-136(134(169)170)74-93(201-137(135(171)172)73-87(147)105(159)116(202-137)89(149)76-141)120(119(203-136)91(151)78-143)198-132-113(167)124(126(205-209(176,177)178)117(196-132)90(150)77-142)200-133-114(168)125(199-131-112(166)108(162)106(160)94(79-144)190-131)127(206-210(179,180)181)118(197-133)92(152)80-185-130-111(165)109(163)110(164)115(195-130)88(148)75-140/h83-96,103-133,140-152,159-168H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,169,170)(H,171,172)(H2,173,174,175)(H2,176,177,178)(H2,179,180,181)(H2,182,183,184)/p-10/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113+,114+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130+,131-,132-,133-,136-,137-/m1/s1	[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP([O-])(=O)[O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@@H]([C@H](O[C@@H]([C@H]4OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]5[C@@H](C[C@](O[C@@]5([C@@H](CO)O)[H])(OC[C@@H]6[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O6)C([O-])=O)O[C@]8(C([O-])=O)C[C@@H](O)[C@H]([C@](O8)([C@H](O)CO)[H])O)O)O	PGWHDOSYAOIVFB-QKGFAXFKSA-D	3127.245	C137H240N2O68P4		chebi:60086		metacyc	CPD0-935;	;formula	C137H240N2O68P4
chebi:105123				2-[5-[(2-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-3-thiazolidinyl]acetic acid ethyl ester		InChI=1S/C14H12N2O7S/c1-2-23-11(17)7-15-13(19)10(24-14(15)20)6-8-4-3-5-9(12(8)18)16(21)22/h3-6,18H,2,7H2,1H3	C14H12N2O7S	CCOC(=O)CN1C(=O)C(=CC2=C(C(=CC=C2)[N+](=O)[O-])O)SC1=O	352.321	NNPVNSCMBITYJA-UHFFFAOYSA-N		chebi:46874		lincs	LSM-16486;	;formula	C14H12N2O7S
chebi:43671				N-(\{4-[(1S)-4-(2,4-diamino-6-hydroxypyrimidin-5-yl)-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl\}carbonyl)-L-gamma-glutamyl-gamma-glutamyl-gamma-glutamyl-gamma-glutamylglutamic acid		C42H54F3N9O20	IWEGOVKIJZGOSL-QHSXUUMZSA-N	1061.92203	InChI=1S/C42H54F3N9O20/c43-42(44,45)41(73,74)21(3-1-2-20-32(46)53-40(47)54-34(20)62)18-4-6-19(7-5-18)33(61)52-26(39(71)72)11-16-30(58)50-24(37(67)68)9-14-28(56)48-22(35(63)64)8-13-27(55)49-23(36(65)66)10-15-29(57)51-25(38(69)70)12-17-31(59)60/h4-7,21-26,73-74H,1-3,8-17H2,(H,48,56)(H,49,55)(H,50,58)(H,51,57)(H,52,61)(H,59,60)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H5,46,47,53,54,62)/t21-,22+,23+,24+,25+,26-/m0/s1	[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)c1c([H])c([H])c(c([H])c1[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])c1c(O[H])nc(nc1N([H])[H])N([H])[H])C(O[H])(O[H])C(F)(F)F)C(=O)O[H])C(=O)O[H])C(=O)O[H])C(=O)O[H])C(=O)O[H]	N-{4-4-(2,4-DIAMINO-6-OXO-1,6-DIHYDRO-PYRIMIDIN-5-YL)-1-(2,2,2-TRIFLUORO-1,1-DIHYDROXY-ETHYL)-BUT-2-YL-BENZOYL}-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GLUTAMIC ACID	N-({4-[(1S)-4-(2,4-diamino-6-hydroxypyrimidin-5-yl)-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl}carbonyl)-L-gamma-glutamyl-gamma-glutamyl-gamma-glutamyl-gamma-glutamylglutamic acid		chebi:48545		pdbechem	KT5;	;formula	C42H54F3N9O20
chebi:108266				N-(2-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide		InChI=1S/C17H19NO2S/c1-11-7-8-12-13(10-21-16(12)9-11)17(19)18-14-5-3-4-6-15(14)20-2/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)	C17H19NO2S	301.405	QYNZXQXMPQZCLK-UHFFFAOYSA-N	CC1CCC2=C(C1)SC=C2C(=O)NC3=CC=CC=C3OC				lincs	LSM-19643;	;formula	C17H19NO2S
chebi:122607				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		InChI=1S/C29H36N4O5S/c1-21-17-33(18-23-9-8-14-30-16-23)22(2)20-38-27-15-24(31-39(35,36)25-10-6-5-7-11-25)12-13-26(27)29(34)32(3)19-28(21)37-4/h5-16,21-22,28,31H,17-20H2,1-4H3/t21-,22-,28+/m0/s1	SLSVJKSFTBBFSH-RXYILKCJSA-N	552.687	C29H36N4O5S	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4		chebi:24995		lincs	LSM-34050;	;formula	C29H36N4O5S
chebi:123428				3-[[[5-(phenylmethyl)-1,3,4-oxadiazol-2-yl]thio]methyl]benzoic acid		C1=CC=C(C=C1)CC2=NN=C(O2)SCC3=CC=CC(=C3)C(=O)O	InChI=1S/C17H14N2O3S/c20-16(21)14-8-4-7-13(9-14)11-23-17-19-18-15(22-17)10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,20,21)	MRFYYQYSTHLYGO-UHFFFAOYSA-N	C17H14N2O3S	326.371		chebi:22723		lincs	LSM-34870;	;formula	C17H14N2O3S
chebi:10026				Vulgaxanthin-II		InChI=1S/C14H16N2O8/c17-11(18)2-1-8(12(19)20)15-4-3-7-5-9(13(21)22)16-10(6-7)14(23)24/h3-5,8,10,16H,1-2,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b7-3-,15-4-/t8-,10-/m0/s1	340.286	C14H16N2O8	POYIZOSTYKKRNT-OILNYAPZSA-N	OC(=O)CC[C@H](\\N=C/C=C1C[C@H](NC(=C\\1)C(O)=O)C(O)=O)C(O)=O	Vulgaxanthin-II				cas	1047-87-6;	;kegg	C08569;	;knapsack	C00001608;	;formula	C14H16N2O8
chebi:82032				Prodiamine		InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3	CCCN(CCC)c1c(cc(c(N)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O	C13H17F3N4O4	RSVPPPHXAASNOL-UHFFFAOYSA-N	350.29370				cas	29091-21-2;	;kegg	C18884;	;formula	C13H17F3N4O4
chebi:97314				2-[(3R,6aR,8S,10aR)-1-(3-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(pyrimidin-4-ylmethyl)acetamide		494.538	InChI=1S/C22H27FN4O6S/c23-15-2-1-3-19(8-15)34(30,31)27-11-17(28)12-32-13-21-20(27)5-4-18(33-21)9-22(29)25-10-16-6-7-24-14-26-16/h1-3,6-8,14,17-18,20-21,28H,4-5,9-13H2,(H,25,29)/t17-,18+,20-,21+/m1/s1	C1C[C@@H]2[C@H](COC[C@@H](CN2S(=O)(=O)C3=CC=CC(=C3)F)O)O[C@@H]1CC(=O)NCC4=NC=NC=C4	C22H27FN4O6S	FPMJOPUHYZGMQU-JYRKZWEQSA-N		chebi:35358		lincs	LSM-8693;	;formula	C22H27FN4O6S
chebi:82161				Fluenetil		C16H15FO2	258.28750	FCCOC(=O)Cc1ccc(cc1)-c1ccccc1	InChI=1S/C16H15FO2/c17-10-11-19-16(18)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9H,10-12H2	XAERLJMOUYEBAB-UHFFFAOYSA-N				cas	4301-50-2;	;kegg	C19031;	;formula	C16H15FO2
chebi:106066				N-[2-[(4-methylanilino)-oxomethyl]phenyl]-3-pyridinecarboxamide		331.369	PLIACWIWRWIRLF-UHFFFAOYSA-N	CC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2NC(=O)C3=CN=CC=C3	C20H17N3O2	InChI=1S/C20H17N3O2/c1-14-8-10-16(11-9-14)22-20(25)17-6-2-3-7-18(17)23-19(24)15-5-4-12-21-13-15/h2-13H,1H3,(H,22,25)(H,23,24)		chebi:22702		lincs	LSM-17427;	;formula	C20H17N3O2
chebi:110567				N-[(4S,7R,8R)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C28H38FN3O4	InChI=1S/C28H38FN3O4/c1-6-8-27(33)30-23-11-12-25-24(14-23)28(34)31(4)17-26(35-5)19(2)15-32(20(3)18-36-25)16-21-9-7-10-22(29)13-21/h7,9-14,19-20,26H,6,8,15-18H2,1-5H3,(H,30,33)/t19-,20+,26+/m1/s1	WIPGFEBUHVDPHK-GOHWNWGWSA-N	499.618	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC(=CC=C3)F)C		chebi:24995		lincs	LSM-22012;	;formula	C28H38FN3O4
chebi:30741				ethylene glycol bis(2-aminoethyl)tetraacetate		2,2',2'',2'''-[ethane-1,2-diylbis(oxyethane-2,1-diylnitrilo)]tetraacetate	InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-4	ethylene glycol-O,O'-bis(2-aminoethyl)-N,N,N',N'-tetraacetate	DEFVIWRASFVYLL-UHFFFAOYSA-J	[O-]C(=O)CN(CCOCCOCCN(CC([O-])=O)CC([O-])=O)CC([O-])=O	376.31608	egta	C14H20N2O10		chebi:35754		gmelin	356756;	;formula	C14H20N2O10
chebi:105386				(1S,2S)-N-[[5-(4-nitrophenyl)-2-furanyl]methylideneamino]-2-phenyl-1-cyclopropanecarboxamide		UGOFNVAWWWTSKR-MOPGFXCFSA-N	C21H17N3O4	InChI=1S/C21H17N3O4/c25-21(19-12-18(19)14-4-2-1-3-5-14)23-22-13-17-10-11-20(28-17)15-6-8-16(9-7-15)24(26)27/h1-11,13,18-19H,12H2,(H,23,25)/t18-,19+/m1/s1	375.378	C1[C@@H]([C@H]1C(=O)NN=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4				lincs	LSM-16749;	;formula	C21H17N3O4
chebi:28364		chebi:42328	chebi:4764	chebi:23901		all-cis-5,8,11,14,17-icosapentaenoic acid		(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid	JAZBEHYOTPTENJ-JLNKQSITSA-N	(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid	302.45100	icosapento	icosapent	cis, cis, cis, cis, cis-eicosa-5,8,11,14,17-pentaenoic acid	cis-5,8,11,14,17-eicosapentaenoic acid	Eicosapentaenoic acid	(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-eicosapentaenoic acid	all-cis-icosa-5,8,11,14,17-pentaenoic acid	5,8,11,14,17-Icosapentaenoic acid	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O	EPA	cis-Delta(5,8,11,14,17)-eicosapentaenoic acid	icosapentum	(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid	C20H30O2	cis-5,8,11,14,17-EPA	(all-Z)-5,8,11,14,17-eicosapentaenoic acid	(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoate	InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-	all-cis-5,8,11,14,17-eicosapentaenoic acid	Icosapentaenoic acid	5,8,11,14,17-EICOSAPENTAENOIC ACID	Timnodonic acid		chebi:25681	chebi:36006		pdbechem	EPA;	;kegg	C06428	D08061;	;formula	C20H30O2;	;lipid_maps_instance	LMFA01030759;	;cas	10417-94-4;	;metacyc	EICOSAPENTAENOATE;	;knapsack	C00000408	C00001215;	;reaxys	1714433;	;beilstein	1714433;	;hmdb	HMDB01999;	;drugbank	DB00159;	;pmid	12549599	9668087	24389665	24387137	19054597	21274596	18638380	23920312	21118482	24238887	24108131
chebi:50098				2-hydrazinoethanol		GBHCABUWWQUMAJ-UHFFFAOYSA-N	NNCCO	beta-Hydroxyethylhydrazine	2-Hydroxyethylhydrazine	Ethanolhydrazine	Omaflora	1-(2-Hydroxyethyl)hydrazine	C2H8N2O	2-Hydrazinoethyl alcohol	76.09780	InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2	2-hydrazinylethanol	N-(2-Hydroxyethyl)hydrazine				cas	109-84-2;	;beilstein	1731669;	;formula	C2H8N2O
chebi:17206		chebi:20818	chebi:2331	chebi:12270		9,11alpha-epoxypregn-4-ene-3,20-dione		328.44522	C21H28O3	9,11alpha-dihydrooxireno[2',3':9,11]pregn-4-ene-3,20-dione	FFMULFMLARAIRH-OUZKAEIWSA-N	InChI=1S/C21H28O3/c1-12(22)15-6-7-16-17-5-4-13-10-14(23)8-9-20(13,3)21(17)18(24-21)11-19(15,16)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20+,21+/m1/s1	[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])CCC2=CC(=O)CC[C@]12C	9,11alpha-Epoxypregn-4-ene-3,20-dione		chebi:32955	chebi:36885	chebi:47788		beilstein	5763507;	;kegg	C04379;	;formula	C21H28O3
chebi:101364				3-[3-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[4-morpholinyl(oxo)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide		604.762	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)C(=O)N(C)C)C(=O)N5CCOCC5	FSDPWXFWDMXQOK-SBWXIOHRSA-N	InChI=1S/C33H40N4O5S/c1-33(2,3)43(41)37-21-26-20-27(32(40)36-13-16-42-17-14-36)34-30(29(26)28(37)12-15-38)24-10-6-8-22(18-24)23-9-7-11-25(19-23)31(39)35(4)5/h6-11,18-20,28,38H,12-17,21H2,1-5H3/t28-,43-/m0/s1	C33H40N4O5S				lincs	LSM-12728;	;formula	C33H40N4O5S
chebi:116151				N'-[(2-chlorophenyl)-oxomethyl]-1-ethyl-4-hydroxy-2-oxo-3-quinolinecarbohydrazide		385.802	InChI=1S/C19H16ClN3O4/c1-2-23-14-10-6-4-8-12(14)16(24)15(19(23)27)18(26)22-21-17(25)11-7-3-5-9-13(11)20/h3-10,24H,2H2,1H3,(H,21,25)(H,22,26)	CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NNC(=O)C3=CC=CC=C3Cl)O	C19H16ClN3O4	VGEMDDJFIFVZLI-UHFFFAOYSA-N				lincs	LSM-27607;	;formula	C19H16ClN3O4
chebi:98734				LSM-10113		590.656	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	InChI=1S/C30H33F3N2O5S/c1-20-16-35(21(2)18-36)29(37)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-40-28(20)17-34(3)41(38,39)24-14-12-23(13-15-24)30(31,32)33/h4-15,20-21,28,36H,16-19H2,1-3H3/t20-,21+,28+/m0/s1	VUGFGKFGZUURHO-BALWLHIASA-N	C30H33F3N2O5S		chebi:35358		lincs	LSM-10113;	;formula	C30H33F3N2O5S
chebi:94944				1-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea		653.520	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	C31H33Cl2F3N4O4	CGLNLVFPHXEQAP-DSNGTPCMSA-N	InChI=1S/C31H33Cl2F3N4O4/c1-18-14-40(19(2)17-41)29(42)23-5-4-6-26(38-30(43)37-22-10-8-21(9-11-22)31(34,35)36)28(23)44-27(18)16-39(3)15-20-7-12-24(32)25(33)13-20/h4-13,18-19,27,41H,14-17H2,1-3H3,(H2,37,38,43)/t18-,19+,27+/m0/s1				lincs	LSM-6163;	;formula	C31H33Cl2F3N4O4
chebi:127062				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide		724.833	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	InChI=1S/C35H47F3N4O7S/c1-22-18-42(23(2)21-43)34(44)30-17-29(40-50(45,46)33-25(4)39-49-26(33)5)14-15-31(30)48-24(3)9-7-8-16-47-32(22)20-41(6)19-27-10-12-28(13-11-27)35(36,37)38/h10-15,17,22-24,32,40,43H,7-9,16,18-21H2,1-6H3/t22-,23-,24-,32-/m1/s1	C35H47F3N4O7S	CBAAPWVHONFTKW-JNOFGXDLSA-N		chebi:24995		lincs	LSM-38625;	;formula	C35H47F3N4O7S
chebi:82515				N-Nitrosoproline		1-Nitroso-L-proline	OC(=O)[C@@H]1CCCN1N=O	144.12860	C5H8N2O3	InChI=1S/C5H8N2O3/c8-5(9)4-2-1-3-7(4)6-10/h4H,1-3H2,(H,8,9)/t4-/m0/s1	WLKPHJWEIIAIFW-BYPYZUCNSA-N				cas	7519-36-0;	;kegg	C19485;	;formula	C5H8N2O3
chebi:27353				xylulose		threo-pent-2-ulose	C5H10O5				formula	C5H10O5
chebi:127590				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		BIPWQDPXNYPYPT-UAVUOLJFSA-N	519.612	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	InChI=1S/C25H33N3O7S/c1-16-11-28(17(2)14-29)25(30)20-10-19(26-36(4,31)32)6-8-21(20)35-24(16)13-27(3)12-18-5-7-22-23(9-18)34-15-33-22/h5-10,16-17,24,26,29H,11-15H2,1-4H3/t16-,17-,24-/m0/s1	C25H33N3O7S		chebi:35358		lincs	LSM-39147;	;formula	C25H33N3O7S
chebi:50528				FMNH(.)		C17H22N4O9P	InChI=1S/C17H22N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1	flavin mononucleotide semiquinone radical	457.35190	Cc1cc2[N]c3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c2cc1C	QRMADBXCFSIJKL-SCRDCRAPSA-N		chebi:24041		beilstein	4056977;	;formula	C17H22N4O9P
chebi:51732				cycloheptatriene		C7H8	cycloheptatriene				formula	C7H8
chebi:95801				3-(2,5-difluorophenyl)-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		InChI=1S/C26H30F2N4O5/c1-16-13-32(17(2)15-33)25(34)20-10-18(6-5-9-36-4)12-29-24(20)37-23(16)14-31(3)26(35)30-22-11-19(27)7-8-21(22)28/h7-8,10-12,16-17,23,33H,9,13-15H2,1-4H3,(H,30,35)/t16-,17-,23+/m0/s1	C26H30F2N4O5	516.538	SYMAGNSCDPNOSH-HKARXFIJSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)NC3=C(C=CC(=C3)F)F)[C@@H](C)CO				lincs	LSM-7180;	;formula	C26H30F2N4O5
chebi:32146				sodium hypochlorite		Hypochlorous acid, sodium salt	74.44200	NaOCl	Sodium oxychloride	Hypochlorite sodium	sodium hypochlorite	SUKJFIGYRHOWBL-UHFFFAOYSA-N	InChI=1S/ClO.Na/c1-2;/q-1;+1	ClNaO	[Na+].[O-]Cl	NaClO				wikipedia	Sodium_hypochlorite;	;kegg	D01711;	;formula	ClNaO;	;cas	7681-52-9;	;pmid	24554863	23710836	24784510	24417739	24717113	23701220	23011474	24554854	24331991	23355285	24308707	19707590	24862721	23892500	24701613;	;reaxys	11342986
chebi:50875				molybdenum disulfide nanotube		MoS2 nanotube	MoS2		chebi:30704		formula	MoS2
chebi:108296				N-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-furancarboxamide		CC1=CC=CC=C1OCC2=NC(=NO2)C3=CC=C(C=C3)NC(=O)C4=CC=CO4	C21H17N3O4	InChI=1S/C21H17N3O4/c1-14-5-2-3-6-17(14)27-13-19-23-20(24-28-19)15-8-10-16(11-9-15)22-21(25)18-7-4-12-26-18/h2-12H,13H2,1H3,(H,22,25)	CIGGFRPDPSLZAT-UHFFFAOYSA-N	375.378				lincs	LSM-19673;	;formula	C21H17N3O4
chebi:29927				hydroxidodioxidophosphate(.1-)		HO3P	79.97990	InChI=1S/HO3P/c1-4(2)3/h1H/q-1	[H]OP([O])[O-]	AWXVWTQBRAAURA-UHFFFAOYSA-N	[PO2(OH)](.-)	hydroxidodioxidophosphate(.1-)	HOPO2(.-)				formula	HO3P
chebi:34792				histrionicotoxin		283.40790	C19H25NO	O[C@H]1CCC[C@]2(CCC[C@@H](C\\C=C\\C#C)N2)[C@@H]1\\C=C\\C#C	(2S,6R,7S,8S)-7-[(1E)-but-1-en-3-yn-1-yl]-2-[(2E)-pent-2-en-4-yn-1-yl]-1-azaspiro[5.5]undecan-8-ol	InChI=1S/C19H25NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1-2,5-7,12,16-18,20-21H,8-11,13-15H2/b7-5+,12-6+/t16-,17-,18+,19-/m1/s1	JBRYWENFVHQBGY-GFSCOHCQSA-N		chebi:73477	chebi:35681		kegg	C13683;	;formula	C19H25NO;	;cas	34272-51-0;	;pmid	21793562;	;knapsack	C00028347;	;reaxys	4192658
chebi:113996				LSM-25428		InChI=1S/C29H38N4O5/c1-21-17-33(22(2)20-34)29(36)25-15-24(10-9-23-7-5-4-6-8-23)16-30-28(25)38-26(21)18-31(3)27(35)19-32-11-13-37-14-12-32/h4-10,15-16,21-22,26,34H,11-14,17-20H2,1-3H3/t21-,22-,26-/m0/s1	C29H38N4O5	522.637	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@@H](C)CO	IBJZSIVAOQZUGO-MCEYFSPLSA-N				lincs	LSM-25428;	;formula	C29H38N4O5
chebi:63553				2-hydroxy-1-phenyl-1-propanone		2-hydroxy-1-phenyl-1-propanone	2-Hydroxypropiophenone	alpha-hydroxypropiophenone	C9H10O2	2-hydroxy-1-phenylpropan-1-one	CC(O)C(=O)c1ccccc1	150.17450	InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,10H,1H3	WLVPRARCUSRDNI-UHFFFAOYSA-N		chebi:76224	chebi:52396	chebi:35681	chebi:26292		cas	5650-40-8;	;reaxys	2042763;	;formula	C9H10O2;	;pmid	11796169
chebi:104868				4-chloro-N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		LZRQCLPDICKWHD-VCTIXIOLSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl	C30H44ClN3O6S	610.207	InChI=1S/C30H44ClN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22-,23-,29-/m0/s1		chebi:24995		lincs	LSM-16231;	;formula	C30H44ClN3O6S
chebi:94072				N-[3-(3H-1,3-benzoxazol-2-ylidene)-4-oxo-1-cyclohexa-1,5-dienyl]-2-(4-chlorophenoxy)acetamide		394.809	GNMHVUOKAXTZAH-UHFFFAOYSA-N	C1=CC=C2C(=C1)NC(=C3C=C(C=CC3=O)NC(=O)COC4=CC=C(C=C4)Cl)O2	C21H15ClN2O4	InChI=1S/C21H15ClN2O4/c22-13-5-8-15(9-6-13)27-12-20(26)23-14-7-10-18(25)16(11-14)21-24-17-3-1-2-4-19(17)28-21/h1-11,24H,12H2,(H,23,26)				lincs	LSM-4675;	;formula	C21H15ClN2O4
chebi:44234				4-[(1R)-1-hydroxy-2-oxo-3-phosphonooxypropyl]nicotinamide adenine dinucleotide		C24H32N7O20P3	IVZPTIKSOMOSEU-IATPXFKGSA-N	InChI=1S/C24H32N7O20P3/c25-20-14-22(28-7-27-20)31(8-29-14)24-19(37)17(35)13(50-24)6-48-54(44,45)51-53(42,43)47-5-12-16(34)18(36)23(49-12)30-2-1-9(10(3-30)21(26)38)15(33)11(32)4-46-52(39,40)41/h1-3,7-8,12-13,15-19,23-24,33-37H,4-6H2,(H7-,25,26,27,28,38,39,40,41,42,43,44,45)/t12-,13-,15-,16-,17-,18-,19-,23-,24-/m1/s1	831.46710	NC(=O)c1c[n+](ccc1[C@@H](O)C(=O)COP(O)(O)=O)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O		chebi:37007		pdbechem	NDE;	;formula	C24H32N7O20P3
chebi:38709				1,2-dicarboxyethanethiolate		1,2-dicarboxyethanethiolate	C4H5O4S	NJRXVEJTAYWCQJ-UHFFFAOYSA-M	149.14610	OC(=O)CC([S-])C(O)=O	InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-1		chebi:38708		gmelin	602204;	;formula	C4H5O4S
chebi:88577				PI(18:0/18:3(6Z,9Z,12Z))		1-Stearoyl-2-gamma-linolenoyl-sn-glycero-3-phosphoinositol	InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,37,40-45,48-52H,3-11,13,15-17,19,21-23,25,27-36H2,1-2H3,(H,53,54)/b14-12-,20-18-,26-24-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	PIno(36:3)	WSWLAMCUBAIQKH-XZMLFBLDSA-N	PI(18:0/18:3w6)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(18:0/18:3n6)	PI(18:0/18:3)	PIno(18:0/18:3)	Phosphatidylinositol(18:0/18:3w6)	PI(36:3)	1-Octadecanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PI(18:0/18:3n6)	Phosphatidylinositol(18:0/18:3)	C45H81O13P	Phosphatidylinositol(18:0/18:3n6)	861.092	Phosphatidylinositol(36:3)	1-Stearoyl-2-g-linolenoyl-sn-glycero-3-phosphoinositol	PIno(18:0/18:3w6)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09810;	;metacyc	Phosphatidylinositols;	;formula	C45H81O13P;	;pmid	20671299
chebi:125926				N'-(2-aminophenyl)-N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		BTOKSVPFEBLMIX-RDXDNIQESA-N	InChI=1S/C37H47Cl2N5O5/c1-24-20-44(25(2)23-45)37(48)19-27-18-28(41-35(46)11-5-4-6-12-36(47)42-32-10-8-7-9-31(32)40)14-16-33(27)49-34(24)22-43(3)21-26-13-15-29(38)30(39)17-26/h7-10,13-18,24-25,34,45H,4-6,11-12,19-23,40H2,1-3H3,(H,41,46)(H,42,47)/t24-,25+,34-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	C37H47Cl2N5O5	712.707				lincs	LSM-37493;	;formula	C37H47Cl2N5O5
chebi:7779				Orchinol		InChI=1S/C16H16O3/c1-18-13-8-11-4-3-10-7-12(17)5-6-14(10)16(11)15(9-13)19-2/h5-9,17H,3-4H2,1-2H3	256.297	C16H16O3	9,10-Dihydro-5,7-dimethoxyphenanthren-2-ol	COc1cc2CCc3cc(O)ccc3-c2c(OC)c1	HOVUVTNDNLNINP-UHFFFAOYSA-N	Orchinol				cas	41060-20-2;	;kegg	C10272;	;knapsack	C00002892;	;formula	C16H16O3
chebi:99974				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		InChI=1S/C27H34N4O5/c32-17-24-26-22(14-20(35-24)15-25(33)29-9-12-31-10-2-1-3-11-31)21-13-19(6-7-23(21)36-26)30-27(34)18-5-4-8-28-16-18/h4-8,13,16,20,22,24,26,32H,1-3,9-12,14-15,17H2,(H,29,33)(H,30,34)/t20-,22-,24+,26+/m0/s1	SWOCEPZEXMNKQZ-LFSKCEFNSA-N	C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	C27H34N4O5	494.584				lincs	LSM-11353;	;formula	C27H34N4O5
chebi:112389				N-[(3-acetylanilino)-sulfanylidenemethyl]-5-bromo-3-pyridinecarboxamide		C15H12BrN3O2S	CC(=O)C1=CC(=CC=C1)NC(=S)NC(=O)C2=CC(=CN=C2)Br	378.245	VMVAQKZYRKXDJB-UHFFFAOYSA-N	InChI=1S/C15H12BrN3O2S/c1-9(20)10-3-2-4-13(6-10)18-15(22)19-14(21)11-5-12(16)8-17-7-11/h2-8H,1H3,(H2,18,19,21,22)				lincs	LSM-23801;	;formula	C15H12BrN3O2S
chebi:38389				(9Z,11E,14Z)-octadeca-9,11,14-trienoic acid		STPHBDZEVRWTQO-IEQSJTAGSA-N	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)/b5-4-,8-7+,10-9-	CCC\\C=C/C\\C=C\\C=C/CCCCCCCC(O)=O	278.42960	C18H30O2	(9Z,11E,14Z)-octadeca-9,11,14-trienoic acid		chebi:38388		formula	C18H30O2
chebi:116380				N-[(3-nitrophenyl)methylideneamino]carbamic acid tert-butyl ester		ZHELXCPMQSVBSY-UHFFFAOYSA-N	265.266	InChI=1S/C12H15N3O4/c1-12(2,3)19-11(16)14-13-8-9-5-4-6-10(7-9)15(17)18/h4-8H,1-3H3,(H,14,16)	C12H15N3O4	CC(C)(C)OC(=O)NN=CC1=CC(=CC=C1)[N+](=O)[O-]				lincs	LSM-27834;	;formula	C12H15N3O4
chebi:115450				2-[(1-acetyl-2-benzimidazolyl)thio]-N-(2-methoxyphenyl)acetamide		CC(=O)N1C2=CC=CC=C2N=C1SCC(=O)NC3=CC=CC=C3OC	355.413	C18H17N3O3S	PCDLACJXVSBKOT-UHFFFAOYSA-N	InChI=1S/C18H17N3O3S/c1-12(22)21-15-9-5-3-7-13(15)20-18(21)25-11-17(23)19-14-8-4-6-10-16(14)24-2/h3-10H,11H2,1-2H3,(H,19,23)				lincs	LSM-26907;	;formula	C18H17N3O3S
chebi:85571				phosphatidylcholine O-40:4		824.204462	PC O-40:4	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	C48H90NO7P	PC(O-40:4)	phosphatidylcholine(O-40:4)		chebi:68489		formula	C48H90NO7P
chebi:32259				trifluoperazine dimaleate		[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1	C21H24F3N3S.(C4H4O4)2	InChI=1S/C21H24F3N3S.2C4H4O4/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-	639.64101	10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine di[(2Z)-but-2-enedioic acid]	WTMXVVQBBRYSLL-SPIKMXEPSA-N				cas	605-75-4;	;drugbank	DB00831;	;kegg	D01448;	;beilstein	3873091;	;formula	C21H24F3N3S.(C4H4O4)2
chebi:25654				octatrienoic acid				chebi:73155	chebi:59554		formula	
chebi:67334				Veraguamide E		C39H64N4O8	716.94750	YKOAWVLIPQAKNV-ADVLKQFPSA-N	InChI=1S/C39H64N4O8/c1-13-17-18-21-29-27(10)34(44)40-30(24(7)14-2)36(46)42(12)32(25(8)15-3)39(49)51-33(26(9)16-4)37(47)43-22-19-20-28(43)35(45)41(11)31(23(5)6)38(48)50-29/h1,23-33H,14-22H2,2-12H3,(H,40,44)/t24-,25-,26-,27-,28-,29+,30-,31-,32-,33-/m0/s1	CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H]([C@@H](C)CC)N(C)C1=O)[C@@H](C)CC		chebi:35213		pmid	21446699;	;formula	C39H64N4O8
chebi:51624				diazirine		CH2N2				formula	CH2N2
chebi:86831				lignin cw compound-3017		356.12598835999995	CAYMSCGTKZIVTN-UHFFFAOYSA-N	InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3	C20H20O6	COC=1C=C(C=CC1O)C2C3=CC(=C(C=C3CC4C2COC4=O)OC)O				formula	C20H20O6
chebi:96628				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		509.621	InChI=1S/C23H35N5O6S/c1-17-12-28(18(2)15-29)23(30)9-6-10-27-13-19(24-25-27)16-34-22(17)14-26(3)35(31,32)21-8-5-7-20(11-21)33-4/h5,7-8,11,13,17-18,22,29H,6,9-10,12,14-16H2,1-4H3/t17-,18-,22-/m1/s1	RLIRIECCVMDDQV-JBYIUTFZSA-N	C23H35N5O6S	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-8007;	;formula	C23H35N5O6S
chebi:31627				Flurbiprofen axetil		FP 83	Flurbiprofen axetil	Ropion (TN)	C19H19FO4				cas	91503-79-6;	;kegg	D01475;	;formula	C19H19FO4
chebi:127002				[(1R)-1'-(3-fluorophenyl)sulfonyl-7-methoxy-2,9-dimethyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		KJPRTYBTAUPMGF-QFIPXVFZSA-N	C25H30FN3O4S	487.589	CN1CC2(CCN(CC2)S(=O)(=O)C3=CC=CC(=C3)F)C4=C([C@@H]1CO)N(C5=C4C=CC(=C5)OC)C	InChI=1S/C25H30FN3O4S/c1-27-16-25(9-11-29(12-10-25)34(31,32)19-6-4-5-17(26)13-19)23-20-8-7-18(33-3)14-21(20)28(2)24(23)22(27)15-30/h4-8,13-14,22,30H,9-12,15-16H2,1-3H3/t22-/m0/s1				lincs	LSM-38565;	;formula	C25H30FN3O4S
chebi:17030		chebi:3995	chebi:14044	chebi:20841		cycloartenol		cycloartenol	InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21?,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1	9beta,19-Cyclo-24-lanosten-3beta-ol	9beta,19-cyclolanost-24-en-3beta-ol	[H][C@@]12CC[C@@]3([H])[C@]4(C)CC[C@H](C(C)CCC=C(C)C)[C@@]4(C)CC[C@]33C[C@]13CC[C@H](O)C2(C)C	C30H50O	ONQRKEUAIJMULO-SPBTXPORSA-N	Cycloartenol	426.71740		chebi:35348		cas	469-38-5;	;kegg	C01902;	;knapsack	C00003650;	;formula	C30H50O
chebi:103487				N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		TYGOPRMPKRHVEQ-CDLOMYRSSA-N	C32H47N5O6	InChI=1S/C32H47N5O6/c1-21(2)34-32(41)35-26-10-11-28-27(17-26)31(40)37(23(4)20-38)18-22(3)29(42-16-8-7-9-24(5)43-28)19-36(6)30(39)25-12-14-33-15-13-25/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H2,34,35,41)/t22-,23+,24-,29-/m1/s1	597.747	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3		chebi:24995		lincs	LSM-14831;	;formula	C32H47N5O6
chebi:88272				azaribine		Triazure	C14H17N3O9	azaribina	2',3',5'-Triacetyl-6-azauridine	2-(2',3',5'-Triacetyl-beta-D-ribofuranosyl)-as-triazine-3,5-(2H,4H)-dione	Triacetyl-6-azauridine	azaribine	azaribinum	2',3',5'-Tri-O-acetyl-6-azauridine	2-(2,3,5-tri-O-acetyl-beta-D-ribofuranosyl)-1,2,4-triazine-3,5(2H,4H)-dione	InChI=1S/C14H17N3O9/c1-6(18)23-5-9-11(24-7(2)19)12(25-8(3)20)13(26-9)17-14(22)16-10(21)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,22)/t9-,11-,12-,13-/m1/s1	371.300	6-Azauridine 2',3',5'-triacetate	QQOBRRFOVWGIMD-OJAKKHQRSA-N	2-beta-D-Ribofuranosyl-as-triazine-3,5(2H,4H)-dione 2',3',5'-triacetate	N=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2OC(=O)C)OC(C)=O)COC(C)=O		chebi:47622		beilstein	631776;	;lincs	LSM-20874;	;kegg	D03029;	;formula	C14H17N3O9;	;cas	2169-64-4;	;pmid	203231	11600283	8570536	324277	1243822	1173747	14023746	5911950	6198500	5171778	1096923	766762	1036874	5137963;	;reaxys	631776
chebi:83444				4-(5-O-phospho-beta-D-ribofuranosyl)phenol		InChI=1S/C11H15O8P/c12-7-3-1-6(2-4-7)11-10(14)9(13)8(19-11)5-18-20(15,16)17/h1-4,8-14H,5H2,(H2,15,16,17)/t8-,9-,10-,11+/m1/s1	306.20580	(1S)-1,4-anhydro-1-(4-hydroxyphenyl)-5-O-phosphono-D-ribitol	PXLPZQRJCCAXJV-DBIOUOCHSA-N	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)c1ccc(O)cc1	4-(beta-D-ribofuranosyl)hydroxybenzene 5'-phosphate	C11H15O8P				reaxys	22529184;	;pmid	21634403;	;formula	C11H15O8P;	;metacyc	CPD-16964
chebi:90050				TG(16:1(9Z)/16:1(9Z)/20:1(11Z))[iso3]		(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl (11Z)-icos-11-enoate	Tracylglycerol(16:1/16:1/20:1)	TAG(52:3)	Triacylglycerol	1-Palmitoleoyl-2-palmitoleoyl-3-eicosenoyl-glycerol	857.381	C55H100O6	Tracylglycerol(16:1w7/16:1w7/20:1w9)	TG(16:1/16:1/20:1)	TG(52:3)	TG(16:1n7/16:1n7/20:1n9)	TAG(16:1w7/16:1w7/20:1w9)	TG(16:1w7/16:1w7/20:1w9)	TAG(16:1n7/16:1n7/20:1n9)	Tracylglycerol(52:3)	TAG(16:1/16:1/20:1)	Tracylglycerol(16:1n7/16:1n7/20:1n9)	InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h20-21,23-26,52H,4-19,22,27-51H2,1-3H3/b23-20-,24-21-,26-25-/t52-/m1/s1	Triglyceride	YCIPIGLQWOQUJK-PKTDIELCSA-N	O(C(=O)CCCCCCCCC/C=C\\CCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\\CCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCC		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05434;	;metacyc	Triacylglycerols;	;formula	C55H100O6;	;pmid	20671299
chebi:119754				1-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		InChI=1S/C30H37N3O7S/c1-20-17-33(21(2)19-34)41(36,37)29-14-13-22(25-11-6-7-12-26(25)39-5)15-27(29)40-28(20)18-32(3)30(35)31-23-9-8-10-24(16-23)38-4/h6-16,20-21,28,34H,17-19H2,1-5H3,(H,31,35)/t20-,21+,28+/m0/s1	C30H37N3O7S	ZMKYSZODYJXXSG-BALWLHIASA-N	583.698	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@H](C)CO				lincs	LSM-31198;	;formula	C30H37N3O7S
chebi:66890				alpha-Parp-(1->3)-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp		3,6-dideoxy-alpha-D-ribo-hexopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranose	C24H42O18	618.57950	InChI=1S/C24H42O18/c1-6-8(27)3-9(28)22(36-6)41-20-13(30)11(5-26)39-24(17(20)34)40-18-7(2)37-23(15(32)14(18)31)42-19-12(29)10(4-25)38-21(35)16(19)33/h6-35H,3-5H2,1-2H3/t6-,7+,8+,9-,10-,11-,12+,13-,14+,15-,16-,17+,18+,19+,20+,21+,22-,23+,24-/m1/s1	C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@@H]1O	alpha-Par-(1->3)-alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal	alpha-paratosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-alpha-D-galactose	alpha-paratopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranose	KBKKKSLORYFXSB-JYVVICJPSA-N				pmid	17558551;	;formula	C24H42O18
chebi:89139				PI(20:3(8Z,11Z,14Z)/16:0)		Phosphatidylinositol(20:3w6/16:0)	PIno(20:3n6/16:0)	PI(20:3/16:0)	PIno(36:3)	1-Homo-gamma-linolenoyl-2-palmitoyl-sn-glycero-3-phosphoinositol	1-Homo-g-linolenoyl-2-palmitoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(20:3/16:0)	PIno(20:3w6/16:0)	PI(20:3w6/16:0)	[(2R)-2-(hexadecanoyloxy)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	Phosphatidylinositol(20:3n6/16:0)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O	PI(20:3n6/16:0)	1-(8Z,11Z,14Z-Eicosatrienoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	C45H81O13P	InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,37,40-45,48-52H,3-10,12,14-16,19,21,23-36H2,1-2H3,(H,53,54)/b13-11-,18-17-,22-20-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	861.092	PIno(20:3/16:0)	Phosphatidylinositol(36:3)	UPMVFTFJRCVMKL-PVJQQWEWSA-N	PI(36:3)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09886;	;metacyc	Phosphatidylinositols;	;formula	C45H81O13P;	;pmid	20671299
chebi:106974				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		HYZLHQOJAWWHRH-ZRIOWSNCSA-N	C31H47N3O6S	589.789	InChI=1S/C31H47N3O6S/c1-22-11-14-27(15-12-22)41(37,38)33(7)20-30-23(2)19-34(24(3)21-35)31(36)28-18-26(32(5)6)13-16-29(28)40-25(4)10-8-9-17-39-30/h11-16,18,23-25,30,35H,8-10,17,19-21H2,1-7H3/t23-,24-,25+,30+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C		chebi:24995		lincs	LSM-18328;	;formula	C31H47N3O6S
chebi:116276				3-ethyl-5-[(N-methylanilino)methylidene]-2-sulfanylidene-4-oxazolidinone		C13H14N2O2S	InChI=1S/C13H14N2O2S/c1-3-15-12(16)11(17-13(15)18)9-14(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3	CCN1C(=O)C(=CN(C)C2=CC=CC=C2)OC1=S	262.329	XGSVSNJXIXEAEW-UHFFFAOYSA-N				lincs	LSM-27732;	;formula	C13H14N2O2S
chebi:62847				6alpha-hydroxy-17beta-estradiol		6alpha-hydroxy-17beta-estradiol	QZZRQURPSRWTLG-WOVZSMEKSA-N	6alpha-hydroxyestradiol	[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C[C@H](O)c1cc(O)ccc21	InChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16+,17+,18+/m1/s1	estra-1,3,5(10)-triene-3,6alpha,17beta-triol	C18H24O3	288.38140				pmid	11812141;	;formula	C18H24O3
chebi:114063				2-(dimethylamino)-N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		C24H37N3O5S	InChI=1S/C24H37N3O5S/c1-7-8-9-10-20-11-12-23-21(13-20)32-22(15-26(6)24(29)16-25(4)5)18(2)14-27(19(3)17-28)33(23,30)31/h11-13,18-19,22,28H,7-8,14-17H2,1-6H3/t18-,19-,22-/m1/s1	BYBGYSIHVXXZCT-WOIUINJBSA-N	479.635	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)CN(C)C)C)[C@H](C)CO				lincs	LSM-25495;	;formula	C24H37N3O5S
chebi:82232				Isonoruron		222.32660	CN(C)C(=O)NC1CCC2C3CCC(C3)C12	InChI=1S/C13H22N2O/c1-15(2)13(16)14-11-6-5-10-8-3-4-9(7-8)12(10)11/h8-12H,3-7H2,1-2H3,(H,14,16)	C13H22N2O	QOBMKVRRANLSMZ-UHFFFAOYSA-N				cas	28805-78-9;	;kegg	C19110;	;formula	C13H22N2O
chebi:78880				1-alkylglycero-3-phospho-L-serine(1-)		C6H12NO8PR	[NH3+][C@@H](COP([O-])(=O)OCC(O)CO[*])C([O-])=O		chebi:78879		formula	C6H12NO8PR
chebi:30892				naphthalene-1,5-disulfonate(2-)		286.28304	C10H6O6S2	XTEGVFVZDVNBPF-UHFFFAOYSA-L	1,5-naphthalenedisulfonate	naphthalene-1,5-disulfonate	InChI=1S/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)/p-2	[O-]S(=O)(=O)c1cccc2c(cccc12)S([O-])(=O)=O		chebi:25470		beilstein	3625307;	;gmelin	334495;	;formula	C10H6O6S2
chebi:80544				Indolylmethylthiohydroximate		NPTAQBFHUNRJAR-UHFFFAOYSA-N	206.26400	InChI=1S/C10H10N2OS/c13-12-10(14)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11,13H,5H2,(H,12,14)	O\\N=C(/S)Cc1c[nH]c2ccccc12	C10H10N2OS				kegg	C16516;	;knapsack	C00007397;	;formula	C10H10N2OS
chebi:84578				1-myristoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine		1-tetradecanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine	GPCho(14:0/16:1w7)	Phosphatidylcholine(14:0/16:1w7)	PC(14:0/16:1w7)	CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCC	Phosphatidylcholine(14:0/16:1n7)	Phosphatidylcholine(14:0/16:1)	PC(14:0/16:1n7)	InChI=1S/C38H74NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h16,18,36H,6-15,17,19-35H2,1-5H3/b18-16-/t36-/m1/s1	XGGMHQYOVYWRLV-IZNHTBNISA-N	GPCho(14:0/16:1)	GPCho(14:0/16:1n7)	PC(14:0/16:1)	PC(14:0/16:1(9Z))	(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(tetradecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	C38H74NO8P	703.96980		chebi:65302	chebi:87691		hmdb	HMDB07870;	;formula	C38H74NO8P;	;lipid_maps_instance	LMGP01010485
chebi:52965		chebi:53068		5,6-bis(diphospho)-1D-myo-inositol tetrakisphosphate		OP(O)(=O)O[C@H]1[C@@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O	1,2,3,4-tetrakis-O-phosphono-1D-myo-inositol 5,6-bis[trihydrogen (diphosphate)]	819.99510	C6H20O30P8	GXPFHIDIIMSLOF-YORTWTKJSA-N	InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+/m1/s1	bis-diphosphoinositol tetrakisphosphate		chebi:14178		formula	C6H20O30P8
chebi:106684				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C26H36N4O4/c1-6-25(31)28-21-9-10-23-22(12-21)26(32)29(4)16-24(33-5)18(2)14-30(19(3)17-34-23)15-20-8-7-11-27-13-20/h7-13,18-19,24H,6,14-17H2,1-5H3,(H,28,31)/t18-,19+,24+/m0/s1	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C	C26H36N4O4	LTXUUMGQLHONAZ-XLNZFTOWSA-N	468.589		chebi:24995		lincs	LSM-18042;	;formula	C26H36N4O4
chebi:34913				Phenbenzamine hydrochloride		290.831	AJCNOWKYMZKMFV-UHFFFAOYSA-N	Phenbenzamine hydrochloride	InChI=1S/C17H22N2.ClH/c1-18(2)13-14-19(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16;/h3-12H,13-15H2,1-2H3;1H	Cl.CN(C)CCN(Cc1ccccc1)c1ccccc1	C17H23N2.Cl				cas	2045-52-5;	;kegg	C14410;	;formula	C17H23N2.Cl
chebi:115919				(4S,7R,8R)-14-(ethylsulfonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		YMYKUEFQMUUFAJ-WWMYMODYSA-N	C23H38N4O6S	InChI=1S/C23H38N4O6S/c1-7-11-24-23(29)27-13-16(3)21(32-6)14-26(5)22(28)19-12-18(25-34(30,31)8-2)9-10-20(19)33-15-17(27)4/h9-10,12,16-17,21,25H,7-8,11,13-15H2,1-6H3,(H,24,29)/t16-,17+,21+/m1/s1	498.638	CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@@H]1C)C)OC)C		chebi:24995		lincs	LSM-27376;	;formula	C23H38N4O6S
chebi:125274				(6R,7S,8aS)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid		C1[C@@H]([C@@H](N2[C@@H]1C(=O)NCC2=O)C3=CC=C(C=C3)O)C(=O)O	XXCHHAWXLBRHHY-NHCYSSNCSA-N	290.272	InChI=1S/C14H14N2O5/c17-8-3-1-7(2-4-8)12-9(14(20)21)5-10-13(19)15-6-11(18)16(10)12/h1-4,9-10,12,17H,5-6H2,(H,15,19)(H,20,21)/t9-,10-,12-/m0/s1	C14H14N2O5				lincs	LSM-36744;	;formula	C14H14N2O5
chebi:78884				4-terpineol		Terpinenol-4	Terpin-4-en-1-ol	C10H18O	1-isopropyl-4-methylcyclohex-3-en-1-ol	4-Carvomenthenol	p-Menth-1-en-4-ol	Terpinene-4-ol	InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3	1-Methyl-4-isopropyl-1-cyclohexen-4-ol	4-methyl-1-(propan-2-yl)cyclohex-3-en-1-ol	1-para-Menthen-4-ol	1-Menthene-4-ol	WRYLYDPHFGVWKC-UHFFFAOYSA-N	Terpene-4-ol	Terpinen-4-ol	154.24930	4-Methyl-1-(1-methylethyl)-3-cyclohexen-1-ol	CC(C)C1(O)CCC(C)=CC1	1-p-Menthen-4-ol	1-Terpinen-4-ol	Terpineol-4	4-Methyl-1-isopropyl-3-cyclohexen-1-ol	(+-)-p-Menth-1-en-4-ol	alpha-terpinen-4-ol		chebi:26876	chebi:26878		kegg	C17073;	;hmdb	HMDB35833;	;formula	C10H18O;	;cas	562-74-3;	;reaxys	1906603;	;pmid	23649340	23469686	24349880	23292030	24731375	22998411	24460330	21760828
chebi:88213				Oil red O		1-({4-[(2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl}diazenyl)naphthalen-2-ol	NPGIHFRTRXVWOY-UHFFFAOYSA-N	C1=C(C(=CC(=C1C)N=NC2=C3C(=CC=C2O)C=CC=C3)C)N=NC4=C(C=CC(=C4)C)C	InChI=1S/C26H24N4O/c1-16-9-10-17(2)22(13-16)27-28-23-14-19(4)24(15-18(23)3)29-30-26-21-8-6-5-7-20(21)11-12-25(26)31/h5-15,31H,1-4H3	Sudan Red 5B	Solvent red 27	C26H24N4O	C.I. 26125	408.496	1-(2,5-Dimethyl-4-(2,5-dimethylphenylazo)phenylazo)-2-naphthol				cas	14288-70-1;	;wikipedia	Oil_Red_O;	;pmid	26166508	25377175	26125905	25123946	26445782	12530969	25792274;	;formula	C26H24N4O;	;reaxys	24002417
chebi:93017				2-diethoxyphosphoryl-9-fluorenone		SQAVVMXKWFZPOI-UHFFFAOYSA-N	InChI=1S/C17H17O4P/c1-3-20-22(19,21-4-2)12-9-10-14-13-7-5-6-8-15(13)17(18)16(14)11-12/h5-11H,3-4H2,1-2H3	CCOP(=O)(C1=CC2=C(C=C1)C3=CC=CC=C3C2=O)OCC	316.289	C17H17O4P				lincs	LSM-3292;	;formula	C17H17O4P
chebi:99823				2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(4-morpholinyl)propyl]acetamide		C29H38N4O6S	CJRLOTNMWBMMLN-LJGDZFJRSA-N	InChI=1S/C29H38N4O6S/c1-32-24-7-6-21(17-27(34)30-9-3-10-33-11-13-37-14-12-33)39-26(24)19-38-25-8-5-20(16-23(25)29(32)36)31-28(35)18-22-4-2-15-40-22/h2,4-5,8,15-16,21,24,26H,3,6-7,9-14,17-19H2,1H3,(H,30,34)(H,31,35)/t21-,24+,26-/m1/s1	570.702	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)NCCCN5CCOCC5				lincs	LSM-11202;	;formula	C29H38N4O6S
chebi:119061				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide		C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NC3=NC=CS3	C19H28N4O4S	DDEXDZVSNNOFMF-XHSDSOJGSA-N	InChI=1S/C19H28N4O4S/c24-13-16-15(21-17(25)6-10-23-8-2-1-3-9-23)5-4-14(27-16)12-18(26)22-19-20-7-11-28-19/h4-5,7,11,14-16,24H,1-3,6,8-10,12-13H2,(H,21,25)(H,20,22,26)/t14-,15+,16-/m0/s1	408.517				lincs	LSM-30510;	;formula	C19H28N4O4S
chebi:69066				(1Z)-3-Acetoxy-1-propen-1-yl 5-methyleneoctadecanoate		C24H42O4	InChI=1S/C24H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(2)18-15-19-24(26)28-21-16-20-27-23(3)25/h16,21H,2,4-15,17-20H2,1,3H3/b21-16-	DNMGXMJBUOJKLE-PGMHBOJBSA-N	CCCCCCCCCCCCCC(=C)CCCC(=O)O\\C=C/COC(C)=O	394.58790				pmid	21999614;	;formula	C24H42O4
chebi:31510				Diponium bromide		Dipenine bromide	C20H38NO2.Br	Diponium bromide				cas	2001-81-2;	;kegg	D01463;	;formula	C20H38NO2.Br
chebi:74268				N(1)-methylguanosine 5'-monophosphate		RQNAZTAAOUHEIL-KQYNXXCUSA-N	1-methyl 5'-guanylic acid	Cn1c(N)nc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	C11H16N5O8P	377.24720	1-methylguanosine 5'-(dihydrogen phosphate)	InChI=1S/C11H16N5O8P/c1-15-9(19)5-8(14-11(15)12)16(3-13-5)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1		chebi:37021		reaxys	1184109;	;formula	C11H16N5O8P
chebi:92630				5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide		C13H8Cl2N2O4	327.120	C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O	InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)	RJMUSRYZPJIFPJ-UHFFFAOYSA-N		chebi:22702		lincs	LSM-2787;	;formula	C13H8Cl2N2O4
chebi:28066		chebi:60806	chebi:24214	chebi:5318		gentiobiose		beta-D-glucopyranosyl-(1->6)-D-glucose	6-O-beta-D-glucopyranosyl-D-glucose	beta-D-Glc-(1->6)-D-Glc	beta-D-Glcp-(1->6)-D-Glcp	C12H22O11	D-Glc(beta1->6)D-Glc	beta-D-glucosyl-(1->6)-D-glucose	OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	Gentiobiose	InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12-/m1/s1	6-O-beta-D-glucopyranosyl-D-glucopyranose	342.29648	beta-D-glucopyranosyl-(1->6)-D-glucopyranose	DLRVVLDZNNYCBX-CQUJWQHSSA-N				wikipedia	Gentiobiose;	;kegg	C08240;	;formula	C12H22O11;	;cas	554-91-6;	;pmid	7536675	24338885	24274485	4640505;	;reaxys	4875396
chebi:72830				2-hexadecanoyl-1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		PG(14:0/16:0)	1-tetradecanoyl-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	C36H70O10P	ZAXBYLHGBBMAAY-SZAHLOSFSA-M	InChI=1S/C36H71O10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-36(40)46-34(32-45-47(41,42)44-30-33(38)29-37)31-43-35(39)27-25-23-21-19-17-14-12-10-8-6-4-2/h33-34,37-38H,3-32H2,1-2H3,(H,41,42)/p-1/t33-,34+/m0/s1	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO	(2S)-2,3-dihydroxypropyl (2R)-2-(hexadecanoyloxy)-3-(tetradecanoyloxy)propyl phosphate	693.90880	1-myristoyl-2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		chebi:64716		formula	C36H70O10P
chebi:112264				3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone		C22H20O4S	380.459	UKAUPWVVVABNBV-UHFFFAOYSA-N	InChI=1S/C22H20O4S/c1-26-19-14-12-18(13-15-19)22(16-21(23)17-8-4-2-5-9-17)27(24,25)20-10-6-3-7-11-20/h2-15,22H,16H2,1H3	COC1=CC=C(C=C1)C(CC(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3		chebi:71230		lincs	LSM-23676;	;formula	C22H20O4S
chebi:46797				pyrrolidinecarbonitrile		pyrrolidinecarbonitriles		chebi:18379		formula	
chebi:32723				D-tryptophanyl radical		N[C@H](Cc1c[n]c2ccccc12)C(O)=O	3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-1-yl	203.21732	D-tryptophan(.)	D-tryptophan radical	UMQXPTSGLUXAQK-SECBINFHSA-N	InChI=1S/C11H11N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,14,15)/t9-/m1/s1	C11H11N2O2		chebi:32730		formula	C11H11N2O2
chebi:84450				3,4-dihydroxy-5-all-trans-heptaprenylbenzoate		629.93190	LIEYLSGXGOXYTD-CTBYCIIYSA-M	C42H61O4	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C([O-])=O	3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-4,5-dihydroxybenzoate	InChI=1S/C42H62O4/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-38-29-39(42(45)46)30-40(43)41(38)44/h15,17,19,21,23,25,27,29-30,43-44H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,45,46)/p-1/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+	3-all-trans-hexaprenyl-4,5-dihydroxybenzoate	3,4-dihydroxy-5-all-trans-heptaprenylbenzoate		chebi:36084		metacyc	CPD-9903;	;formula	C42H61O4
chebi:127932				(6R,7S,8S)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		DUFLBGPFMCCCEO-VWPQPMDRSA-N	InChI=1S/C23H23N3O4/c1-30-12-2-3-16-4-6-17(7-5-16)22-19-13-25(14-21(28)26(19)20(22)15-27)23(29)18-8-10-24-11-9-18/h4-11,19-20,22,27H,12-15H2,1H3/t19-,20+,22-/m0/s1	COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4	405.447	C23H23N3O4				lincs	LSM-39488;	;formula	C23H23N3O4
chebi:125472				N-(6-acetamidohexyl)acetamide		200.278	InChI=1S/C10H20N2O2/c1-9(13)11-7-5-3-4-6-8-12-10(2)14/h3-8H2,1-2H3,(H,11,13)(H,12,14)	BNQSTAOJRULKNX-UHFFFAOYSA-N	C10H20N2O2	CC(=O)NCCCCCCNC(=O)C		chebi:22160		lincs	LSM-36966;	;formula	C10H20N2O2
chebi:130306				(1R)-1'-(cyclopropylmethyl)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		C26H29FN4O3	464.533	QLALKFKHELGFOL-QFIPXVFZSA-N	InChI=1S/C26H29FN4O3/c1-34-19-7-8-20-21(10-19)29-24-22(12-32)31(25(33)28-18-4-2-3-17(27)9-18)15-26(23(20)24)13-30(14-26)11-16-5-6-16/h2-4,7-10,16,22,29,32H,5-6,11-15H2,1H3,(H,28,33)/t22-/m0/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)CC5CC5)C(=O)NC6=CC(=CC=C6)F)CO				lincs	LSM-41855;	;formula	C26H29FN4O3
chebi:71345				norsolorinate anthrone(2-)		CCCCCC(=O)c1c([O-])cc2Cc3cc([O-])cc(O)c3C(=O)c2c1O	InChI=1S/C20H20O6/c1-2-3-4-5-13(22)18-14(23)8-11-6-10-7-12(21)9-15(24)16(10)19(25)17(11)20(18)26/h7-9,21,23-24,26H,2-6H2,1H3/p-2	354.35330	CIFXLTLZYCPTJK-UHFFFAOYSA-L	norsolorinate anthrone	C20H18O6	norsolorinic acid anthrone(2-)	3-hexanoyl-4,5-dihydroxy-10-oxo-9,10-dihydroanthracene-2,7-diolate				metacyc	CPD-12588;	;formula	C20H18O6;	;pmid	18403714	20348292
chebi:114481				2-[(2,4-dichlorophenyl)methylthio]-1-methylimidazole		273.183	C11H10Cl2N2S	KJQJXALEDMTJBP-UHFFFAOYSA-N	InChI=1S/C11H10Cl2N2S/c1-15-5-4-14-11(15)16-7-8-2-3-9(12)6-10(8)13/h2-6H,7H2,1H3	CN1C=CN=C1SCC2=C(C=C(C=C2)Cl)Cl		chebi:23697		lincs	LSM-25942;	;formula	C11H10Cl2N2S
chebi:73500				3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA(4-)		3-hydroxy-3-(4-hydroxyphenyl)propanoyl-CoA	3-hydroxy-3-(4-hydroxyphenyl)propanoyl-CoA(4-)	C30H40N7O19P3S	927.66000	3-hydroxy-3-(4-hydroxyphenyl)propionyl-coenzyme A(4-)	InChI=1S/C30H44N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,18-19,23-25,29,38-39,42-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/t18?,19-,23-,24-,25+,29-/m1/s1	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)c1ccc(O)cc1	3-hydroxy-3-(4-hydroxyphenyl)propanoyl-coenzyme A(4-)	VDDFXUMTXCQMFM-NVQRUNIKSA-J	3-(4-hydroxyphenyl)-3-hydroxy-propionyl-CoA		chebi:58342		metacyc	CPD-12199;	;formula	C30H40N7O19P3S
chebi:112690				3-nitro-4-[2-[1-(phenylmethyl)-4-piperidinylidene]hydrazinyl]benzenesulfonamide		FLXSMIQOKWFYOA-UHFFFAOYSA-N	403.457	InChI=1S/C18H21N5O4S/c19-28(26,27)16-6-7-17(18(12-16)23(24)25)21-20-15-8-10-22(11-9-15)13-14-4-2-1-3-5-14/h1-7,12,21H,8-11,13H2,(H2,19,26,27)	C1CN(CCC1=NNC2=C(C=C(C=C2)S(=O)(=O)N)[N+](=O)[O-])CC3=CC=CC=C3	C18H21N5O4S				lincs	LSM-24100;	;formula	C18H21N5O4S
chebi:117150				N1-(6-bromo-4-quinazolinyl)-N4,N4-dimethylbenzene-1,4-diamine		CN(C)C1=CC=C(C=C1)NC2=NC=NC3=C2C=C(C=C3)Br	YJXQXNMNLWGBKZ-UHFFFAOYSA-N	C16H15BrN4	343.221	InChI=1S/C16H15BrN4/c1-21(2)13-6-4-12(5-7-13)20-16-14-9-11(17)3-8-15(14)18-10-19-16/h3-10H,1-2H3,(H,18,19,20)				lincs	LSM-28599;	;formula	C16H15BrN4
chebi:111176				7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-ol		InChI=1S/C16H25NO/c1-3-9-17(10-4-2)15-7-5-13-6-8-16(18)12-14(13)11-15/h6,8,12,15,18H,3-5,7,9-11H2,1-2H3	247.376	BLYMJBIZMIGWFK-UHFFFAOYSA-N	C16H25NO	CCCN(CCC)C1CCC2=C(C1)C=C(C=C2)O				lincs	LSM-22631;	;formula	C16H25NO
chebi:23927				epi-inositol		CDAISMWEOUEBRE-NIPYSYMMSA-N	180.15588	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6+	C6H12O6	epi-inositol	1,2,3,4,5/6-cyclohexanehexol	(1r,2R,3R,4s,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol	O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O		chebi:24848		formula	C6H12O6
chebi:103063				2-[(2S,4aS,12aS)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-phenylphenyl)methyl]acetamide		IPBHQWGLWRAHKP-GYGTVUFYSA-N	563.667	InChI=1S/C30H33N3O6S/c1-33-26-14-13-24(17-29(34)31-18-20-8-10-22(11-9-20)21-6-4-3-5-7-21)39-28(26)19-38-27-15-12-23(32-40(2,36)37)16-25(27)30(33)35/h3-12,15-16,24,26,28,32H,13-14,17-19H2,1-2H3,(H,31,34)/t24-,26-,28+/m0/s1	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	C30H33N3O6S				lincs	LSM-14409;	;formula	C30H33N3O6S
chebi:88863				(E)-3-Octene		CC/C(=C(/CCCC)\\[H])/[H]	(e)-3-Octene	InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+	YCTDZYMMFQCTEO-FNORWQNLSA-N	112.213	C8H16	(3E)-oct-3-ene				hmdb	HMDB61906;	;pmid	17314143	6842514	17660425	9919382	24421258	17602534	14725459	12475348	12590527	12003532	18612520;	;formula	C8H16
chebi:115398				N-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C	C23H35N3O5	ADNFOFPYARHFIV-QYWGDWMGSA-N	433.542	InChI=1S/C23H35N3O5/c1-7-8-22(28)24-18-9-10-20-19(11-18)23(29)25(5)13-21(30-6)15(2)12-26(17(4)27)16(3)14-31-20/h9-11,15-16,21H,7-8,12-14H2,1-6H3,(H,24,28)/t15-,16-,21-/m0/s1		chebi:24995		lincs	LSM-26855;	;formula	C23H35N3O5
chebi:106953				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27+,33+/m1/s1	FHYFYPZRCDKSKV-XJVVAVADSA-N	608.813	C35H52N4O5	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-18307;	;formula	C35H52N4O5
chebi:132497				isoxadifen-ethyl		ethyl 4,5-dihydro-5,5-diphenyl-3-isoxazolecarboxylate	295.333	isoxadifen ethyl	InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3	ethyl 4,5-dihydro-5,5-diphenyl-1,2-oxazole-3-carboxylate	C18H17NO3	MWKVXOJATACCCH-UHFFFAOYSA-N	ethyl 5,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate	O1N=C(CC1(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC		chebi:23990		cas	163520-33-0;	;pesticides	derivatives/isoxadifen-ethyl;	;reaxys	8913194;	;formula	C18H17NO3;	;pmid	20127755	19663557
chebi:30390				hexafluoronickelate(2-)		hexafluoridonickelate(2-)	InChI=1S/6FH.Ni/h6*1H;/q;;;;;;+4/p-6	[NiF6](2-)	F6Ni	hexafluoronickelate(2-)	ARNJYZAVDAUVLM-UHFFFAOYSA-H	hexafluoridonickelate(IV)	F[Ni--](F)(F)(F)(F)F	172.68382				gmelin	260526;	;formula	F6Ni;	;molbase	43
chebi:117917				[(2R,3R,6R)-3-amino-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-oxanyl]methanol		283.370	RSSFQYFOHBQLRO-UPJWGTAASA-N	InChI=1S/C13H25N5O2/c1-17(2)7-10-8-18(16-15-10)6-5-11-3-4-12(14)13(9-19)20-11/h8,11-13,19H,3-7,9,14H2,1-2H3/t11-,12-,13+/m1/s1	CN(C)CC1=CN(N=N1)CC[C@H]2CC[C@H]([C@@H](O2)CO)N	C13H25N5O2				lincs	LSM-29366;	;formula	C13H25N5O2
chebi:36813				clovoxamine		(1E)-1-(4-chlorophenyl)-5-methoxypentan-1-one O-(2-aminoethyl)oxime	clovoxamine	(E)-1-(4-chlorophenyl)-5-methoxy-1-pentanone O-(2-aminoethyl)oxime	Clovoxamin	4'-chloro-5-methoxyvalerophenone (E)-O-(2-aminoethyl)oxime	InChI=1S/C14H21ClN2O2/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11,16H2,1H3/b17-14+	clovoxaminum	p-chloro-5-methoxyvalerophenone (E)-O-(2-aminoethyl)oxime	XXPVSQRPGBUFKM-SAPNQHFASA-N	COCCCC\\C(c1ccc(Cl)cc1)=N/OCCN	284.78152	C14H21ClN2O2		chebi:36815		cas	54739-19-4;	;formula	C14H21ClN2O2
chebi:85523				O-hexenoyl-L-carnitine		O-hexenoyl-(R)-carnitines	C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O	O-hexenoyl-(R)-carnitine	O-hexenoyl-L-carnitines	C13H23NO4	257.32602		chebi:75659	chebi:86082		formula	C13H23NO4
chebi:125568				N'-hydroxy-N-[(4-phenylphenyl)methylideneamino]hexanediamide		C1=CC=C(C=C1)C2=CC=C(C=C2)C=NNC(=O)CCCCC(=O)NO	C19H21N3O3	JFEZCHSJOLHFSK-UHFFFAOYSA-N	339.389	InChI=1S/C19H21N3O3/c23-18(8-4-5-9-19(24)22-25)21-20-14-15-10-12-17(13-11-15)16-6-2-1-3-7-16/h1-3,6-7,10-14,25H,4-5,8-9H2,(H,21,23)(H,22,24)				lincs	LSM-37101;	;formula	C19H21N3O3
chebi:121845				2-[4-(dimethylamino)phenyl]-N-(4-methylphenyl)-3-imidazo[1,2-a]pyrimidinamine		343.426	C21H21N5	CC1=CC=C(C=C1)NC2=C(N=C3N2C=CC=N3)C4=CC=C(C=C4)N(C)C	InChI=1S/C21H21N5/c1-15-5-9-17(10-6-15)23-20-19(24-21-22-13-4-14-26(20)21)16-7-11-18(12-8-16)25(2)3/h4-14,23H,1-3H3	HQRWDHBXRGKCDN-UHFFFAOYSA-N				lincs	LSM-33288;	;formula	C21H21N5
chebi:63122				N(1),N(5)-bis(2-deoxy-beta-D-glucopyranos-2-yl)-N(2)-(N(3)-DNCP-beta-alanyl)glutaminamide		2-{[N-(1,5-bis(2-deoxy-beta-D-glucopyranos-2-ylamino)-1,5-dioxopentan-2-yl)amino]carbonylethylamino}-3,5-dinitrobenzoic acid	C27H38N6O19	750.61940	InChI=1S/C27H38N6O19/c34-7-13-20(38)22(40)18(26(45)51-13)30-15(36)2-1-11(24(42)31-19-23(41)21(39)14(8-35)52-27(19)46)29-16(37)3-4-28-17-10(25(43)44)5-9(32(47)48)6-12(17)33(49)50/h5-6,11,13-14,18-23,26-28,34-35,38-41,45-46H,1-4,7-8H2,(H,29,37)(H,30,36)(H,31,42)(H,43,44)/t11-,13+,14+,18+,19+,20+,21+,22+,23+,26+,27+/m0/s1	N(1),N(5)-bis(2-deoxy-beta-D-glucopyranos-2-yl)-N(2)-[N(3)-(2-carboxy-4,6-dinitrophenyl)-beta-alanyl]-L-glutaminamide	N(1),N(5)-bis(2-deoxy-beta-D-glucopyranos-2-yl)-N(2)-(N(3)-DNCP-beta-alanyl)-L-glutamine amide	SKJPKOQOQCNXNU-KKDOHVHWSA-N	N(1),N(5)-bis(2-deoxy-beta-D-glucopyranos-2-yl)-N(2)-(N(3)-DNCP-beta-alanyl)-L-glutaminamide	N(1),N(5)-bis(2-deoxy-beta-D-glucopyranos-2-yl)-N(2)-(N(3)-DNCP-beta-alanyl)glutamine amide	OC[C@H]1O[C@@H](O)[C@H](NC(=O)CC[C@H](NC(=O)CCNc2c(cc(cc2[N+]([O-])=O)[N+]([O-])=O)C(O)=O)C(=O)N[C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O		chebi:46761	chebi:63121	chebi:22723		reaxys	6560814;	;formula	C27H38N6O19;	;pmid	4093152
chebi:120442				3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-[4-(phenylmethyl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine		CC1=NC2=C(C(=NN2C(=C1)N3CCN(CC3)CC4=CC=CC=C4)C)C5=CC(=C(C=C5)OC)OC	DQBIMMDGCPNLKL-UHFFFAOYSA-N	InChI=1S/C27H31N5O2/c1-19-16-25(31-14-12-30(13-15-31)18-21-8-6-5-7-9-21)32-27(28-19)26(20(2)29-32)22-10-11-23(33-3)24(17-22)34-4/h5-11,16-17H,12-15,18H2,1-4H3	457.568	C27H31N5O2				lincs	LSM-31885;	;formula	C27H31N5O2
chebi:27830		chebi:7403	chebi:21854		N(6),N(6),O-tridemethylpuromycin 5'-phosphate		KFKVKJLSMMCPPC-YCOMJZELSA-N	N6,N6,O-Tridemethylpuromycin-5'-phosphate	509.40970	C19H24N7O8P	3'-deoxy-3'-(L-tyrosylamino)adenosine 5'-(dihydrogen phosphate)	N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12	InChI=1S/C19H24N7O8P/c20-11(5-9-1-3-10(27)4-2-9)18(29)25-13-12(6-33-35(30,31)32)34-19(15(13)28)26-8-24-14-16(21)22-7-23-17(14)26/h1-4,7-8,11-13,15,19,27-28H,5-6,20H2,(H,25,29)(H2,21,22,23)(H2,30,31,32)/t11-,12+,13+,15+,19+/m0/s1				kegg	C07027;	;formula	C19H24N7O8P
chebi:84271				allyl octadecyl oxalate		382.57720	JUETYCJINGVUAJ-UHFFFAOYSA-N	InChI=1S/C23H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-23(25)22(24)26-20-4-2/h4H,2-3,5-21H2,1H3	CCCCCCCCCCCCCCCCCCOC(=O)C(=O)OCC=C	octadecyl prop-2-en-1-yl ethanedioate	C23H42O4				pmid	25518943;	;formula	C23H42O4
chebi:129663				[(1R,2aS,8bS)-2-(benzenesulfonyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		C18H20N2O3S	CN1C[C@@H]2[C@@H]([C@@H](N2S(=O)(=O)C3=CC=CC=C3)CO)C4=CC=CC=C41	344.430	MGMULPPYCMIXAA-SQNIBIBYSA-N	InChI=1S/C18H20N2O3S/c1-19-11-16-18(14-9-5-6-10-15(14)19)17(12-21)20(16)24(22,23)13-7-3-2-4-8-13/h2-10,16-18,21H,11-12H2,1H3/t16-,17+,18+/m1/s1				lincs	LSM-41214;	;formula	C18H20N2O3S
chebi:58759				6-phosphonatooxy-D-gluconate		273.11140	O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O	C6H10O10P	BIRSGZKFKXLSJQ-SQOUGZDYSA-K	6-O-phosphonato-D-gluconate	6-phospho-D-gluconate	InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+,5-/m1/s1		chebi:63551	chebi:35757		beilstein	3912778;	;formula	C6H10O10P
chebi:107683				4-[2-nitro-5-[4-(phenylmethyl)sulfonyl-1-piperazinyl]phenyl]morpholine		C21H26N4O5S	446.522	InChI=1S/C21H26N4O5S/c26-25(27)20-7-6-19(16-21(20)23-12-14-30-15-13-23)22-8-10-24(11-9-22)31(28,29)17-18-4-2-1-3-5-18/h1-7,16H,8-15,17H2	PJOMEJPWHQZLHB-UHFFFAOYSA-N	C1CN(CCN1C2=CC(=C(C=C2)[N+](=O)[O-])N3CCOCC3)S(=O)(=O)CC4=CC=CC=C4				lincs	LSM-19062;	;formula	C21H26N4O5S
chebi:84199		chebi:84200	chebi:82039		quinmerac		ALZOLUNSQWINIR-UHFFFAOYSA-N	InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)	C11H8ClNO2	7-Chloro-3-methyl-8-quinolinecarboxylic acid	7-chloro-3-methylquinoline-8-carboxylic acid	221.64000	Cc1cnc2c(C(O)=O)c(Cl)ccc2c1	BAS 518		chebi:26512		pesticides	quinmerac;	;kegg	C18891;	;formula	C11H8ClNO2	221.64000;	;cas	90717-03-6;	;patent	EP0445420	EP2272349;	;pmid	11871567	25551708	11520869	11080318;	;reaxys	8392904
chebi:70507				vincaddiformine		GIGFIWJRTMBSRP-ACRUOGEOSA-N	338.44330	Vincadifformine	Aspidospermidine-3-carboxylic acid, 2,3-didehydro-, methylester, (5alpha,12beta,19alpha)-	C21H26N2O2	[H][C@]12N3CCC[C@@]1(CC)CC(C(=O)OC)=C1Nc4ccccc4[C@]21CC3	InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3/t19-,20-,21-/m0/s1	6,7-Dihydrotabersonine				cas	3247-10-7;	;pmid	21043460;	;formula	C21H26N2O2
chebi:83347				organosulfonic ester		organosulfonic esters	80.06300	O3SR2	organosulfonate esters	organosulfonate ester	[*]S(=O)(=O)O[*]				formula	O3SR2
chebi:28460		chebi:6671	chebi:44299	chebi:25145		maltotetraose		Maltotetraose	InChI=1S/C24H42O21/c25-1-6(30)11(32)19(7(31)2-26)43-23-17(38)14(35)21(9(4-28)41-23)45-24-18(39)15(36)20(10(5-29)42-24)44-22-16(37)13(34)12(33)8(3-27)40-22/h1,6-24,26-39H,2-5H2/t6-,7+,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+/m0/s1	UYQJCPNSAVWAFU-KVXMBEGHSA-N	OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O	alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glc	666.57770	alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose	C24H42O21				cas	34612-38-9;	;kegg	C02052;	;knapsack	C00018031;	;pmid	365247	18587768	18597275	14074622	6645121	95558	1295602;	;formula	C24H42O21
chebi:101071				LSM-12443		C25H29N3O4	InChI=1S/C25H29N3O4/c1-26(2)25(32)21-18(14-29)20-13-27-19(22(21)28(20)23(30)16-9-6-10-16)12-11-17(24(27)31)15-7-4-3-5-8-15/h3-5,7-8,11-12,16,18,20-22,29H,6,9-10,13-14H2,1-2H3/t18-,20-,21+,22+/m1/s1	MBRBGBQUUNVPJA-YJMBLLCNSA-N	CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@@H]1N2C(=O)C5CCC5)CO	435.516				lincs	LSM-12443;	;formula	C25H29N3O4
chebi:101160				2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		JLJMCVQNTFDIRA-IHMNZUQTSA-N	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4CC4	InChI=1S/C20H28N2O4/c1-22(2)13-5-6-17-15(7-13)16-8-14(25-18(11-23)20(16)26-17)9-19(24)21-10-12-3-4-12/h5-7,12,14,16,18,20,23H,3-4,8-11H2,1-2H3,(H,21,24)/t14-,16+,18-,20-/m1/s1	360.448	C20H28N2O4				lincs	LSM-12529;	;formula	C20H28N2O4
chebi:99446				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(3-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenyl-1-piperazinyl)ethanone		InChI=1S/C28H37N3O7S/c1-36-23-8-5-9-25(16-23)39(34,35)31-18-22(32)19-37-20-27-26(31)11-10-24(38-27)17-28(33)30-14-12-29(13-15-30)21-6-3-2-4-7-21/h2-9,16,22,24,26-27,32H,10-15,17-20H2,1H3/t22-,24+,26-,27+/m0/s1	C28H37N3O7S	559.676	JIBJCGLYXNSLDN-UICHKGEESA-N	COC1=CC(=CC=C1)S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)N4CCN(CC4)C5=CC=CC=C5)O				lincs	LSM-10825;	;formula	C28H37N3O7S
chebi:129506				[(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-oxanyl)methanone		C1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)Br)CO)C(=O)C4CCOCC4	C18H23BrN2O3	InChI=1S/C18H23BrN2O3/c19-12-1-2-15-14(9-12)17-13(16(10-22)20-15)3-6-21(17)18(23)11-4-7-24-8-5-11/h1-2,9,11,13,16-17,20,22H,3-8,10H2/t13-,16+,17-/m0/s1	395.291	REIPENKEAUIUGY-XKQJLSEDSA-N				lincs	LSM-41057;	;formula	C18H23BrN2O3
chebi:110296				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C21H28N2O6	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4CC4	IMUPCUMLIPIWQW-WTFQOOOSSA-N	404.458	InChI=1S/C21H28N2O6/c1-27-11-20(26)23-13-4-5-17-15(6-13)16-7-14(28-18(10-24)21(16)29-17)8-19(25)22-9-12-2-3-12/h4-6,12,14,16,18,21,24H,2-3,7-11H2,1H3,(H,22,25)(H,23,26)/t14-,16+,18-,21-/m0/s1				lincs	LSM-21745;	;formula	C21H28N2O6
chebi:89620				Menthol-glucoronide		316.391	JOHLBVHVVBAEGN-GEPIISMBSA-N	C16H28O6	InChI=1S/C16H28O6/c1-7(2)9-5-4-8(3)6-10(9)14-12(18)11(17)13(19)15(22-14)16(20)21/h7-15,17-19H,4-6H2,1-3H3,(H,20,21)/t8?,9?,10?,11-,12-,13+,14+,15+/m1/s1	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)C2C(CCC(C2)C)C(C)C	(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-2-(propan-2-yl)cyclohexyl]oxane-2-carboxylic acid				hmdb	HMDB60004;	;pmid	20962297	22827565;	;formula	C16H28O6
chebi:132157				hydroxy-1,4-naphthoquinone		hydroxy-1,4-naphthoquinones		chebi:132155	chebi:132142		formula	
chebi:117804				1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		604.781	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43	InChI=1S/C35H48N4O5/c1-24-21-39(25(2)23-40)34(41)30-20-28(37(4)5)17-18-32(30)44-26(3)12-9-10-19-43-33(24)22-38(6)35(42)36-31-16-11-14-27-13-7-8-15-29(27)31/h7-8,11,13-18,20,24-26,33,40H,9-10,12,19,21-23H2,1-6H3,(H,36,42)/t24-,25-,26-,33-/m1/s1	C35H48N4O5	UBYZDEGPUXBRQE-BWDKEVCWSA-N		chebi:24995		lincs	LSM-29253;	;formula	C35H48N4O5
chebi:21457				N-[(9-beta-D-ribofuranosyl-2-methylthiopurin-6-yl)carbamoyl]threonine		458.44600	C16H22N6O8S	InChI=1S/C16H22N6O8S/c1-5(24)7(14(27)28)18-15(29)19-11-8-12(21-16(20-11)31-2)22(4-17-8)13-10(26)9(25)6(3-23)30-13/h4-7,9-10,13,23-26H,3H2,1-2H3,(H,27,28)(H2,18,19,20,21,29)/t5-,6-,7+,9-,10-,13-/m1/s1	N-[(9-beta-D-ribofuranosyl-2-methylthiopurin-6-yl)carbamoyl]-L-threonine	ms(2)t(6)a	CSc1nc(NC(=O)N[C@@H]([C@@H](C)O)C(O)=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	MMNYGKPAZBIRKN-DWVDDHQFSA-N		chebi:36989		cas	70333-82-3;	;formula	C16H22N6O8S
chebi:127490				N-[[(2R,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-(4-morpholinyl)acetamide		CC(=O)N1[C@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CNC(=O)CN3CCOCC3	InChI=1S/C19H27N3O4/c1-14(24)22-16(11-20-18(25)12-21-7-9-26-10-8-21)19(17(22)13-23)15-5-3-2-4-6-15/h2-6,16-17,19,23H,7-13H2,1H3,(H,20,25)/t16-,17-,19+/m0/s1	PTHHJXYLCZQWJA-JENIJYKNSA-N	C19H27N3O4	361.436		chebi:22475		lincs	LSM-39048;	;formula	C19H27N3O4
chebi:98187				LSM-9566		InChI=1S/C29H35N3O5/c1-31-19-26-25(35-3)13-12-23(37-26)14-15-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23+,25+,26-/m1/s1	DIIJYNJFSHJSFY-MFYWSIJSSA-N	CN1C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	505.606	C29H35N3O5		chebi:24995		lincs	LSM-9566;	;formula	C29H35N3O5
chebi:131434				5-hydroxyhexanoic acid		OC(CCCC(=O)O)C	5-hydroxy-hexanoic acid	5-hydroxycaproic acid	InChI=1S/C6H12O3/c1-5(7)3-2-4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)	5-hydroxyhexanoic acid	132.158	5-OH-caproic acid	C6H12O3	5-hydroxy caproic acid	YDCRNMJQROAWFT-UHFFFAOYSA-N		chebi:78954	chebi:59554		hmdb	HMDB00525;	;formula	C6H12O3;	;lipid_maps_instance	LMFA01050014;	;cas	44843-89-2;	;chemspider	149280;	;pmid	640132	575058	6897376;	;reaxys	1749065
chebi:92236				2-[[4-(3-methoxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol		330.386	ZWMFEPYFXMGRTF-UHFFFAOYSA-N	C16H22N6O2	InChI=1S/C16H22N6O2/c1-24-13-6-4-5-12(11-13)18-15-19-14(17-7-10-23)20-16(21-15)22-8-2-3-9-22/h4-6,11,23H,2-3,7-10H2,1H3,(H2,17,18,19,20,21)	COC1=CC=CC(=C1)NC2=NC(=NC(=N2)N3CCCC3)NCCO		chebi:51683		lincs	LSM-2284;	;formula	C16H22N6O2
chebi:86731				lignin cw compound-2037		InChI=1S/C20H22O7/c1-5-25-13(2)26-20-18(24-4)9-15(12-22)10-19(20)27-16-7-6-14(11-21)8-17(16)23-3/h6-13H,5H2,1-4H3	C20H22O7	374.136553044	CCOC(C)OC1=C(C=C(C=C1OC=2C=CC(=CC2OC)C=O)C=O)OC	OTGOTFGOIXPMEH-UHFFFAOYSA-N		chebi:35618		formula	C20H22O7
chebi:34453				5-Carboxy-2-pentenoyl-CoA		InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b6-4+/t15-,20-,21-,22?,26-/m1/s1	5-Carboxy-2-pentenoyl-CoA	893.646	ZFXICKRXPZTFPB-UWIQVNQSSA-N	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CCC(O)=O	C27H42N7O19P3S				cas	138149-18-5;	;kegg	C14144;	;formula	C27H42N7O19P3S
chebi:62617				(S)-3-hydroxyoctanoyl-CoA(4-)		(S)-3-hydroxycapryloyl-CoA(4-)	905.69800	ATVGTMKWKDUCMS-OTOYJEMWSA-J	CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(3S)-hydroxyoctanoyl-CoA	InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,18+,22+,23+,24-,28+/m0/s1	C29H46N7O18P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyoctanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}		chebi:58342	chebi:86040		formula	C29H46N7O18P3S
chebi:67104				4-nitro-6-oxohepta-2,4-dienedioic acid		C7H5NO7	(2E,4E)-4-nitro-6-oxohepta-2,4-dienedioic acid	InChI=1S/C7H5NO7/c9-5(7(12)13)3-4(8(14)15)1-2-6(10)11/h1-3H,(H,10,11)(H,12,13)/b2-1+,4-3+	OC(=O)\\C=C\\C(=C/C(=O)C(O)=O)[N+]([O-])=O	215.11710	WQSLVSOAROUIFS-MVJNYCIBSA-N		chebi:36145	chebi:17087		pmid	20081004;	;formula	C7H5NO7
chebi:73823				Arg-Val		C11H23N5O3	CC(C)[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O	RV	L-Arg-L-Val	273.33200	arginylvaline	L-arginyl-L-valine	Arginyl-Valine	DAQIJMOLTMGJLO-YUMQZZPRSA-N	InChI=1S/C11H23N5O3/c1-6(2)8(10(18)19)16-9(17)7(12)4-3-5-15-11(13)14/h6-8H,3-5,12H2,1-2H3,(H,16,17)(H,18,19)(H4,13,14,15)/t7-,8-/m0/s1		chebi:46761		hmdb	HMDB28722;	;reaxys	1715429;	;formula	C11H23N5O3
chebi:120727				4-methoxy-N-[[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide		MUHDGRAISUTDPG-UHFFFAOYSA-N	CC(=NNC(=O)C1=CC=C(C=C1)OC)CC(=O)NC2=CC=CC(=C2)C(F)(F)F	C19H18F3N3O3	393.360	InChI=1S/C19H18F3N3O3/c1-12(24-25-18(27)13-6-8-16(28-2)9-7-13)10-17(26)23-15-5-3-4-14(11-15)19(20,21)22/h3-9,11H,10H2,1-2H3,(H,23,26)(H,25,27)				lincs	LSM-32169;	;formula	C19H18F3N3O3
chebi:121433				2-cyano-3-[2,5-dimethyl-1-(3-pyridinyl)-3-pyrrolyl]-N-phenyl-2-propenamide		InChI=1S/C21H18N4O/c1-15-11-17(16(2)25(15)20-9-6-10-23-14-20)12-18(13-22)21(26)24-19-7-4-3-5-8-19/h3-12,14H,1-2H3,(H,24,26)	BKPISNOVXQINQT-UHFFFAOYSA-N	342.395	C21H18N4O	CC1=CC(=C(N1C2=CN=CC=C2)C)C=C(C#N)C(=O)NC3=CC=CC=C3		chebi:13248		lincs	LSM-32876;	;formula	C21H18N4O
chebi:157				(1S,2R,4S)-(-)-Bornyl acetate		196.286	CC(=O)O[C@@H]1CC2CCC1(C)C2(C)C	InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,12?/m1/s1	C12H20O2	(1S,2R,4S)-(-)-Bornyl acetate	KGEKLUUHTZCSIP-SQLBVSGCSA-N				cas	5655-61-8;	;kegg	C09837;	;formula	C12H20O2
chebi:73810				Arg-Ala		L-arginyl-L-alanine	InChI=1S/C9H19N5O3/c1-5(8(16)17)14-7(15)6(10)3-2-4-13-9(11)12/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H4,11,12,13)/t5-,6-/m0/s1	C[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O	RA	C9H19N5O3	L-Arg-L-Ala	WVRUNFYJIHNFKD-WDSKDSINSA-N	arginylalanine	245.27890		chebi:46761		cas	40968-45-4;	;hmdb	HMDB28702;	;reaxys	1729047;	;formula	C9H19N5O3
chebi:28159		chebi:4107	chebi:20918		D-asparagine		DSG	InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1	D-Asparagine	N[C@H](CC(N)=O)C(O)=O	D-asparagine	(R)-2-amino-3-carbamoylpropanoic acid	C4H8N2O3	D-Asparagin	D-aspartic acid beta-amide	(2R)-2,4-diamino-4-oxobutanoic acid	DCXYFEDJOCDNAF-UWTATZPHSA-N	132.11800	D-2-aminosuccinamic acid	(2R)-2-amino-3-carbamoylpropanoic acid		chebi:16733	chebi:22653		pdbechem	DSG;	;kegg	C01905;	;formula	C4H8N2O3;	;beilstein	1723526;	;patent	CN101333175;	;metacyc	CPD-3633;	;ymdb	YMDB00849;	;reaxys	1723526;	;cas	2058-58-4;	;hmdb	HMDB33780;	;gmelin	101784;	;drugbank	DB03943;	;pmid	767332
chebi:123968				1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		470.519	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C24H30N4O6/c1-14-11-28(15(2)12-29)23(30)18-8-16(4-6-19(18)34-22(14)10-25-3)26-24(31)27-17-5-7-20-21(9-17)33-13-32-20/h4-9,14-15,22,25,29H,10-13H2,1-3H3,(H2,26,27,31)/t14-,15-,22+/m0/s1	LIDWFCLAMCLFLQ-AYSMAOOMSA-N	C24H30N4O6				lincs	LSM-35410;	;formula	C24H30N4O6
chebi:128874				LSM-40426		YCMWBXHYJYTYML-SDHSZQHLSA-N	456.600	CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC	C25H32N2O4S	InChI=1S/C25H32N2O4S/c1-3-6-19-7-9-20(10-8-19)25-23-17-26(15-4-5-16-27(23)24(25)18-28)32(29,30)22-13-11-21(31-2)12-14-22/h3,6-14,23-25,28H,4-5,15-18H2,1-2H3/t23-,24-,25+/m1/s1				lincs	LSM-40426;	;formula	C25H32N2O4S
chebi:62529				alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glc-ol		C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc-ol	alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucitol	6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucitol	855.78670	alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucitol	VOAPPJOHHLUFID-QKPOUJQKSA-N	C32H57NO25	InChI=1S/C32H57NO25/c1-8-16(42)20(46)22(48)30(51-8)56-26-14(7-38)54-29(15(33-9(2)39)27(26)57-31-23(49)21(47)18(44)12(5-36)52-31)58-28-19(45)13(6-37)53-32(24(28)50)55-25(11(41)4-35)17(43)10(40)3-34/h8,10-32,34-38,40-50H,3-7H2,1-2H3,(H,33,39)/t8-,10-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21-,22-,23+,24+,25+,26+,27+,28-,29-,30-,31-,32-/m0/s1				pmid	2908539	2413844;	;formula	C32H57NO25;	;reaxys	77848
chebi:4380				Delcorine		CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@]5([C@@H](O)[C@H]23)C14	Delcorine	XTLROSDJDZHIIK-VIGIWSGCSA-N	479.607	C26H41NO7	InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21+,22?,23+,24-,25+,26-/m1/s1				cas	52358-55-1;	;kegg	C08675;	;knapsack	C00001631;	;formula	C26H41NO7
chebi:3695				Cicutoxin		FQVNSJQTSOVRKZ-JNRDBWBESA-N	InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+/t17-/m1/s1	C17H22O2	CCC[C@@H](O)\\C=C\\C=C\\C=C\\C#CC#CCCCO	258.356	Cicutoxin		chebi:17135		cas	505-75-9;	;kegg	C08402;	;knapsack	C00001277;	;formula	C17H22O2
chebi:10019				Vomicine		InChI=1S/C22H24N2O4/c1-23-7-6-22-14-3-2-4-15(25)20(14)24-18(27)10-16-19(21(22)24)13(9-17(22)26)12(11-23)5-8-28-16/h2-5,13,16,19,21,25H,6-11H2,1H3/t13-,16-,19-,21-,22+/m0/s1	C22H24N2O4	Vomicine	CN1CC[C@@]23[C@@H]4[C@@H]5[C@H](CC(=O)N4c4c2cccc4O)OCC=C(C1)[C@@H]5CC3=O	ZMTYENXGROJCEA-LNKPQSDASA-N	380.438				cas	125-15-5;	;kegg	C09255;	;knapsack	C00001788;	;formula	C22H24N2O4
chebi:112728				2-hydroxy-3,5,7-tris(hydroxymethyl)-1-cyclohepta-2,4,6-trienone		C10H12O5	InChI=1S/C10H12O5/c11-3-6-1-7(4-12)9(14)10(15)8(2-6)5-13/h1-2,11-13H,3-5H2,(H,14,15)	QMVFVYSXZNMEBK-UHFFFAOYSA-N	C1=C(C=C(C(=O)C(=C1CO)O)CO)CO	212.200		chebi:3992		lincs	LSM-24138;	;formula	C10H12O5
chebi:133133				prostaglandin G3(1-)		LRRNKTJTXRCNJX-SAMSIYEGSA-M	prostaglandin G3	C(=C\\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](C/C=C\\CC)OO)OO2)\\CCCC([O-])=O	InChI=1S/C20H30O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h3-4,6-7,12-13,15-19,23H,2,5,8-11,14H2,1H3,(H,21,22)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1	365.441	C20H29O6		chebi:26343		formula	C20H29O6
chebi:126660				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		519.612	InChI=1S/C25H33N3O7S/c1-16-11-28(17(2)14-29)25(30)19-6-5-7-20(26-36(4,31)32)24(19)35-23(16)13-27(3)12-18-8-9-21-22(10-18)34-15-33-21/h5-10,16-17,23,26,29H,11-15H2,1-4H3/t16-,17-,23+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	LOSHTFMJKXKCOQ-HKARXFIJSA-N	C25H33N3O7S		chebi:35358		lincs	LSM-38223;	;formula	C25H33N3O7S
chebi:95371				(2S,3R,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-[1-oxo-2-(2-pyridinyl)ethyl]-2-azetidinecarbonitrile		C1CC1C#CC2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)C(=O)CC4=CC=CC=N4)CO	C23H21N3O2	371.433	InChI=1S/C23H21N3O2/c24-14-20-23(18-10-8-17(9-11-18)7-6-16-4-5-16)21(15-27)26(20)22(28)13-19-3-1-2-12-25-19/h1-3,8-12,16,20-21,23,27H,4-5,13,15H2/t20-,21-,23-/m1/s1	FLQYRXYGAVUNDA-MQSCRBSSSA-N				lincs	LSM-6750;	;formula	C23H21N3O2
chebi:130104				N-[(3R,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4	C34H49N3O5	InChI=1S/C34H49N3O5/c1-24-20-37(25(2)23-38)34(40)30-19-29(35-33(39)18-27-11-6-5-7-12-27)15-16-31(30)42-26(3)10-8-9-17-41-32(24)22-36(4)21-28-13-14-28/h5-7,11-12,15-16,19,24-26,28,32,38H,8-10,13-14,17-18,20-23H2,1-4H3,(H,35,39)/t24-,25+,26+,32+/m0/s1	579.771	UCKSTMSAUWGXTL-MQBJWECPSA-N		chebi:24995		lincs	LSM-41654;	;formula	C34H49N3O5
chebi:39387				teflubenzuron		CJDWRQLODFKPEL-UHFFFAOYSA-N	N-[(3,5-dichloro-2,4-difluorophenyl)carbamoyl]-2,6-difluorobenzamide	Teflubenzuron	381.10873	InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)	Fc1cccc(F)c1C(=O)NC(=O)Nc1cc(Cl)c(F)c(Cl)c1F	C14H6Cl2F4N2O2	N-{[(3,5-dichloro-2,4-difluorophenyl)amino]carbonyl}-2,6-difluorobenzamide	1-(3,5-dichloro-2,4-difluorophenyl)-3-(2,6-difluorobenzoyl)urea		chebi:23697	chebi:38582		cas	99039-56-2	83121-18-0;	;kegg	C18437;	;formula	C14H6Cl2F4N2O2;	;pesticides	teflubenzuron;	;beilstein	8229925;	;pmid	24555954	22641111	23581694;	;reaxys	8229925
chebi:37325				alloxazine		214.18040	C10H6N4O2	O=c1[nH]c2nc3ccccc3nc2c(=O)[nH]1	HAUGRYOERYOXHX-UHFFFAOYSA-N	benzo[g]pteridine-2,4(1H,3H)-dione	InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)	Alloxazin	alloxazine		chebi:37326		cas	490-59-5;	;beilstein	85819;	;lincs	LSM-2889;	;formula	C10H6N4O2
chebi:112820				1-(4-cyanophenyl)-3-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]urea		InChI=1S/C21H18N4O3/c1-28-18-10-6-16(7-11-18)14-25-12-2-3-19(20(25)26)24-21(27)23-17-8-4-15(13-22)5-9-17/h2-12H,14H2,1H3,(H2,23,24,27)	374.393	ZENMHPOTIGKQQQ-UHFFFAOYSA-N	COC1=CC=C(C=C1)CN2C=CC=C(C2=O)NC(=O)NC3=CC=C(C=C3)C#N	C21H18N4O3				lincs	LSM-24230;	;formula	C21H18N4O3
chebi:4385				Delsoline		InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1	Delsoline	C25H41NO7	JVBLTQQBEQQLEV-YAEAOFIFSA-N	467.597	CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14				cas	509-18-2;	;kegg	C08678;	;knapsack	C00001634;	;formula	C25H41NO7
chebi:111967				N-[(4S,7R,8R)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		495.634	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C	C24H37N3O6S	KQYPWNZZGCEQSB-JLHGSKIFSA-N	InChI=1S/C24H37N3O6S/c1-6-34(30,31)25-19-10-11-21-20(12-19)24(29)26(4)14-22(32-5)16(2)13-27(17(3)15-33-21)23(28)18-8-7-9-18/h10-12,16-18,22,25H,6-9,13-15H2,1-5H3/t16-,17+,22+/m1/s1		chebi:24995		lincs	LSM-23380;	;formula	C24H37N3O6S
chebi:28240		chebi:23694		dichloroacetate		[O-]C(=O)C(Cl)Cl	dichloroacetate	dichloroacetic acid ion(1-)	dichloracetate	dichloroacetate ion	127.93400	JXTHNDFMNIQAHM-UHFFFAOYSA-M	C2HCl2O2	InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1		chebi:35757		cas	13425-80-4;	;formula	C2HCl2O2;	;gmelin	200685;	;um-bbd_compid	c0012;	;beilstein	3903873;	;reaxys	3903873;	;metacyc	CPD-9674
chebi:116017				N-[(4R,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C23H36N4O5/c1-15-11-27(22(29)13-25(4)5)16(2)14-32-20-9-8-18(24-17(3)28)10-19(20)23(30)26(6)12-21(15)31-7/h8-10,15-16,21H,11-14H2,1-7H3,(H,24,28)/t15-,16-,21-/m1/s1	XCHGKOIROWQQCM-WHSLLNHNSA-N	448.557	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	C23H36N4O5		chebi:24995		lincs	LSM-27473;	;formula	C23H36N4O5
chebi:122248				N-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-4-chlorobenzenesulfonamide		InChI=1S/C14H21ClN2O4S/c15-10-1-4-12(5-2-10)22(19,20)17-13-6-3-11(7-8-16)21-14(13)9-18/h1-2,4-5,11,13-14,17-18H,3,6-9,16H2/t11-,13+,14+/m0/s1	KZMUEAIOUSMXHL-IACUBPJLSA-N	C14H21ClN2O4S	C1C[C@H]([C@H](O[C@@H]1CCN)CO)NS(=O)(=O)C2=CC=C(C=C2)Cl	348.847				lincs	LSM-33691;	;formula	C14H21ClN2O4S
chebi:120053				2-(4-chlorophenyl)-5-methyl-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylic acid ethyl ester		C16H15ClN2O3S	GCWBXEZDJQNRGP-UHFFFAOYSA-N	350.822	InChI=1S/C16H15ClN2O3S/c1-3-22-16(21)13-12-11(8(2)23-13)15(20)19-14(18-12)9-4-6-10(17)7-5-9/h4-7,14,18H,3H2,1-2H3,(H,19,20)	CCOC(=O)C1=C2C(=C(S1)C)C(=O)NC(N2)C3=CC=C(C=C3)Cl				lincs	LSM-31496;	;formula	C16H15ClN2O3S
chebi:35907		chebi:30922	chebi:35906		glutarate(1-)		131.10668	InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-1	JFCQEDHGNNZCLN-UHFFFAOYSA-M	4-carboxybutanoate	OC(=O)CCCC([O-])=O	C5H7O4	hydrogen glutarate		chebi:24329	chebi:35695		beilstein	3904478;	;gmelin	326031;	;reaxys	3904478;	;formula	C5H7O4	131.10668
chebi:32270				Trospium chloride		C25H30NO3.Cl	Trospium chloride				cas	10405-02-4;	;kegg	D01103;	;formula	C25H30NO3.Cl
chebi:93066				(2R)-2-[[oxo-(2-phenyl-4-quinolinyl)methyl]amino]-2-phenylacetic acid methyl ester		C25H20N2O3	InChI=1S/C25H20N2O3/c1-30-25(29)23(18-12-6-3-7-13-18)27-24(28)20-16-22(17-10-4-2-5-11-17)26-21-15-9-8-14-19(20)21/h2-16,23H,1H3,(H,27,28)/t23-/m1/s1	396.439	COC(=O)[C@@H](C1=CC=CC=C1)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CC=C4	IUMQXQJZIHWLIN-HSZRJFAPSA-N				lincs	LSM-3357;	;formula	C25H20N2O3
chebi:132881				N-benzoylglycyl-N(6)-[2-hydroxy-3-(quinoxalin-2-yl)propyl]lysine		C(O)(C(NC(CNC(=O)C=1C=CC=CC1)=O)CCCCNCC(CC2=NC=3C=CC=CC3N=C2)O)=O	InChI=1S/C26H31N5O5/c32-20(14-19-15-28-21-10-4-5-11-22(21)30-19)16-27-13-7-6-12-23(26(35)36)31-24(33)17-29-25(34)18-8-2-1-3-9-18/h1-5,8-11,15,20,23,27,32H,6-7,12-14,16-17H2,(H,29,34)(H,31,33)(H,35,36)	N-benzoylglycyl-N(6)-[2-hydroxy-3-(quinoxalin-2-yl)propyl]lysine	CUZPIEWNEJCCPZ-UHFFFAOYSA-N	493.556	C26H31N5O5	N(1)-benzoylglycyl-N(6)-(2-hydroxy-3-quinoxalin-2-ylpropyl)lysine				pmid	16406213;	;formula	C26H31N5O5
chebi:10365				(5S)-3-acetyl-4-hydroxy-5-\{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl\}-1,5-dihydro-2H-pyrrol-2-one		338.40036	InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,24H,8-9H2,1-3H3,(H,22,25)/t16-/m0/s1	dehydrodisecocyclopiazonic acid	(S)-3-acetyl-1,5-dihydro-4-hydroxy-5-((4-(3-methyl-2-butenyl)-1H-indol-3-yl)methyl)-2H-pyrrol-2-one	MVUXMIXDFMUPLL-INIZCTEOSA-N	(5S)-3-acetyl-4-hydroxy-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-1,5-dihydro-2H-pyrrol-2-one	beta-Cyclopiazonate	C20H22N2O3	[H][C@@]1(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC(=O)C(C(C)=O)=C1O	beta-Cyclopiazonic acid		chebi:22838		cas	31008-70-5;	;kegg	C02899;	;formula	C20H22N2O3
chebi:130659				(4-fluorophenyl)-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		InChI=1S/C29H31FN2O3/c1-35-25-6-4-5-23(17-25)20-7-9-21(10-8-20)28-26-18-31(15-2-3-16-32(26)27(28)19-33)29(34)22-11-13-24(30)14-12-22/h4-14,17,26-28,33H,2-3,15-16,18-19H2,1H3/t26-,27+,28+/m1/s1	474.568	CREOWEDUZDMJSE-PKTNWEFCSA-N	C29H31FN2O3	COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)C5=CC=C(C=C5)F				lincs	LSM-42208;	;formula	C29H31FN2O3
chebi:70658				2',4'-dihydroxy-6'-methoxy-3',5'-dimethylchalcone		(2E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one	InChI=1S/C18H18O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-10,20-21H,1-3H3/b10-9+	C18H18O4	TZEQDSMFACWASC-MDZDMXLPSA-N	298.33310	COc1c(C)c(O)c(C)c(O)c1C(=O)\\C=C\\c1ccccc1		chebi:23086	chebi:25235		reaxys	2293432;	;formula	C18H18O4;	;pmid	20886838
chebi:89610				Neomenthol-glucuronide		InChI=1S/C16H28O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h7-14,16-19H,4-6H2,1-3H3,(H,20,21)/t8?,9?,10?,11-,12-,13+,14-,16+/m0/s1	(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxane-2-carboxylic acid	C1(C(CCC(C1)C)C(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O	C16H28O7	CLJGMBYGTHRUNF-SHLVDPONSA-N	332.390	(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}oxane-2-carboxylic acid	2-Isopropyl-5-methylcyclohexyl beta-D-glucopyranosiduronic acid				hmdb	HMDB60012;	;pmid	16747209	22827565;	;formula	C16H28O7
chebi:119083				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide		InChI=1S/C19H28N4O4S/c24-13-16-15(21-17(25)6-10-23-8-2-1-3-9-23)5-4-14(27-16)12-18(26)22-19-20-7-11-28-19/h4-5,7,11,14-16,24H,1-3,6,8-10,12-13H2,(H,21,25)(H,20,22,26)/t14-,15+,16+/m1/s1	C19H28N4O4S	DDEXDZVSNNOFMF-PMPSAXMXSA-N	C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=NC=CS3	408.517				lincs	LSM-30532;	;formula	C19H28N4O4S
chebi:34778		chebi:69442		glycitein		C16H12O5	284.26350	7,4'-Dihydroxy-6-methoxyisoflavone	7-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one	COc1cc2c(cc1O)occ(-c1ccc(O)cc1)c2=O	7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4H-one	DXYUAIFZCFRPTH-UHFFFAOYSA-N	InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3		chebi:38756	chebi:12256		wikipedia	Glycitein;	;kegg	C14536;	;hmdb	HMDB05781;	;formula	284.26350	C16H12O5;	;lipid_maps_instance	LMPK12050104;	;cas	40957-83-3;	;reaxys	1351032;	;pmid	24950423	24499298	21848266;	;knapsack	C00009392;	;metacyc	CPD-7027
chebi:79536				3beta-(1-Pyrrolidinyl)-5alpha-pregnane-11,20-dione		JYBLPRVSUYUPPM-USQBOPSSSA-N	InChI=1S/C25H39NO2/c1-16(27)20-8-9-21-19-7-6-17-14-18(26-12-4-5-13-26)10-11-24(17,2)23(19)22(28)15-25(20,21)3/h17-21,23H,4-15H2,1-3H3/t17-,18-,19-,20+,21-,23+,24-,25+/m0/s1	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3C(=O)C[C@]12C)N1CCCC1	385.58270	C25H39NO2				kegg	C15013;	;formula	C25H39NO2
chebi:85064				N-methyl-N-(trimethylsilyl)trifluoroacetamide		InChI=1S/C6H12F3NOSi/c1-10(12(2,3)4)5(11)6(7,8)9/h1-4H3	CN(C(=O)C(F)(F)F)[Si](C)(C)C	N-(trimethylsilyl)-N-methyltrifluoroacetamide	2,2,2-trifluoro-N-methyl-N-(trimethylsilyl)acetamide	MSTFA	199.24630	MSPCIZMDDUQPGJ-UHFFFAOYSA-N	N-Methyl-N-trimethylsilyltrifluoroacetamide	C6H12F3NOSi		chebi:29347		beilstein	1941550;	;cas	24589-78-4;	;reaxys	1941550;	;formula	C6H12F3NOSi
chebi:111062				4,4,4-trifluoro-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C33H46F3N3O5/c1-23-19-39(24(2)22-40)32(42)28-18-27(37-31(41)15-16-33(34,35)36)13-14-29(28)44-25(3)10-8-9-17-43-30(23)21-38(4)20-26-11-6-5-7-12-26/h5-7,11-14,18,23-25,30,40H,8-10,15-17,19-22H2,1-4H3,(H,37,41)/t23-,24+,25-,30+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	OMPYFAIFRLVIFJ-YDXRHMNESA-N	621.732	C33H46F3N3O5		chebi:24995		lincs	LSM-22505;	;formula	C33H46F3N3O5
chebi:133328				1D-myo-inositol 1,2,5,6-tetrakisphosphate		500.076	InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m1/s1	[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(O)(=O)O)O)O)OP(O)(=O)O)OP(=O)(O)O	D-myo-inositol 1,2,5,6-tetrakisphosphate	MRVYFOANPDTYBY-XCMZKKERSA-N	1D-myo-inositol 1,2,5,6-tetrakis(dihydrogen phosphate)	C6H16O18P4		chebi:25449		formula	C6H16O18P4
chebi:132742				lysophosphatidic acid		C3H7O6PR2	170.058	[C@](CO*)(O*)([H])COP(O)(=O)O		chebi:32957		formula	C3H7O6PR2
chebi:111681				1-[[(2S,3S)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C26H35ClN4O6S	567.099	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	ROXPMFGZZQEKHB-YZZKKUAISA-N	InChI=1S/C26H35ClN4O6S/c1-16(2)28-26(34)30(5)14-23-17(3)13-31(18(4)15-32)25(33)21-7-6-8-22(24(21)37-23)29-38(35,36)20-11-9-19(27)10-12-20/h6-12,16-18,23,29,32H,13-15H2,1-5H3,(H,28,34)/t17-,18+,23+/m0/s1		chebi:35358		lincs	LSM-23095;	;formula	C26H35ClN4O6S
chebi:107191				4-hydroxybenzoic acid [2-oxo-3-(1,3,3-trimethyl-2-indolylidene)propyl] ester		InChI=1S/C21H21NO4/c1-21(2)17-6-4-5-7-18(17)22(3)19(21)12-16(24)13-26-20(25)14-8-10-15(23)11-9-14/h4-12,23H,13H2,1-3H3	QFXPMNWELUNACY-UHFFFAOYSA-N	CC1(C2=CC=CC=C2N(C1=CC(=O)COC(=O)C3=CC=C(C=C3)O)C)C	351.397	C21H21NO4		chebi:79323		lincs	LSM-18545;	;formula	C21H21NO4
chebi:133596				1-[(9Z)-hexadecenoyl]glycerol		MG(16:1)	1-monopalmitolein	1-palmitoleoylglycerol	KVYUBFKSKZWZSV-FPLPWBNLSA-N	MG(16:1/0:0/0:0)	C19H36O4	2,3-dihydroxypropyl (9Z)-hexadec-9-enoate	OCC(COC(=O)CCCCCCC/C=C\\CCCCCC)O	MG(16:1(9Z))	InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-	328.487	MG(16:1(9Z)/0:0/0:0)		chebi:35759		reaxys	8440955;	;formula	C19H36O4
chebi:79643				N-(Cyclohexylmethyl)-N-methylbenzenamine		N-Methyl-N-phenylcyclohexanemethylamine	203.32320	CN(CC1CCCCC1)c1ccccc1	InChI=1S/C14H21N/c1-15(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h3,6-7,10-11,13H,2,4-5,8-9,12H2,1H3	C14H21N	LXWDTQVXKREAHM-UHFFFAOYSA-N				kegg	C15125;	;formula	C14H21N
chebi:66006				harziphilone		rel-(6R,7R)-6,7-dihydroxy-7-methyl-3-[(1E,3E)-penta-1,3-dien-1-yl]-1,5,6,7-tetrahydro-8H-isochromen-8-one	C15H18O4	GFTDIFRKHSPLIX-VNLWOOSYSA-N	C\\C=C\\C=C\\C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](O)C2	262.30100	InChI=1S/C15H18O4/c1-3-4-5-6-11-7-10-8-13(16)15(2,18)14(17)12(10)9-19-11/h3-7,13,16,18H,8-9H2,1-2H3/b4-3+,6-5+/t13-,15-/m1/s1		chebi:76224	chebi:51689		cas	183239-75-0;	;pmid	15232001	8968392;	;formula	C15H18O4;	;reaxys	7590687
chebi:51246		chebi:45031	chebi:51242		propidium		C27H34N4	3,8-diamino-5-(3-(diethylmethylammonio)propyl)-6-phenylphenanthridinium	ZDWVWKDAWBGPDN-UHFFFAOYSA-O	3,8-diamino-5-{3-[diethyl(methyl)ammonio]propyl}-6-phenylphenanthridinium	3,8-DIAMINO-5[3-(DIETHYLMETHYLAMMONIO)PROPYL]-6-PHENYLPHENANTHRIDINIUM	CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12	414.58582	InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1		chebi:35267		cas	36015-30-2;	;lincs	LSM-5329;	;formula	414.58582	C27H34N4;	;beilstein	3729792;	;drugbank	DB02166;	;pdbechem	PRM
chebi:29031		chebi:26042	chebi:8138		phosphinic acid		65.99638	HPH2O2	H3O2P	[H]OP([H])([H])=O	hydrophosphorous acid	ACVYVLVWPXVTIT-UHFFFAOYSA-N	[PH2O(OH)]	H3PO2	dihydridodioxophosphoric acid	hydrogen dihydridodioxophosphate(1-)	Hypophosphorous acid	Phosphinic acid	dihydridohydroxidooxidophosphorus	H2PO(OH)	HPA	InChI=1S/H3O2P/c1-3-2/h3H2,(H,1,2)	[PH2(OH)O]				wikipedia	Phosphinic_acid;	;kegg	D02334	C05339;	;formula	H3O2P;	;gmelin	25147;	;cas	6303-21-5;	;molbase	594;	;reaxys	3600366
chebi:10415				beta-endorphin		Tyr-Gly-Gly-Phe-Met-Thr-Ser-Glu-Lys-Ser-Gln-Thr-Pro-Leu-Val-Thr-Leu-Phe-Lys-Asn-Ala-Ile-Ile-Lys-Asn-Ala-Tyr-Lys-Lys-Gly-Glu	beta-Endorphin	WOPZMFQRCBYPJU-NTXHZHDSSA-N	CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(O)=O	L-tyrosylglycylglycyl-L-phenylalanyl-L-methionyl-L-threonyl-L-seryl-L-glutaminyl-L-lysyl-L-seryl-L-glutaminyl-L-threonyl-L-prolyl-L-leucyl-L-valyl-L-threonyl-L-leucyl-L-phenylalanyl-L-lysyl-L-asparaginyl-L-alanyl-L-isoleucyl-L-isoleucyl-L-lysyl-L-asparaginyl-L-alanyl-L-tyrosyl-L-lysyl-L-lysylglycyl-L-glutamine	3463.01300	InChI=1S/C158H253N41O44S/c1-17-84(9)126(153(237)184-102(44-29-34-65-163)137(221)188-112(74-120(168)210)142(226)173-86(11)131(215)185-110(73-94-48-52-96(206)53-49-94)146(230)179-99(41-26-31-62-160)135(219)177-98(40-25-30-61-159)134(218)172-78-124(214)175-106(158(242)243)56-59-119(167)209)195-154(238)127(85(10)18-2)194-132(216)87(12)174-143(227)113(75-121(169)211)187-136(220)100(42-27-32-63-161)180-147(231)111(72-92-38-23-20-24-39-92)186-144(228)107(68-81(3)4)190-155(239)129(89(14)203)197-152(236)125(83(7)8)193-148(232)108(69-82(5)6)189-151(235)116-45-35-66-199(116)157(241)130(90(15)204)198-140(224)104(55-58-118(166)208)182-149(233)114(79-200)191-138(222)101(43-28-33-64-162)178-139(223)103(54-57-117(165)207)181-150(234)115(80-201)192-156(240)128(88(13)202)196-141(225)105(60-67-244-16)183-145(229)109(71-91-36-21-19-22-37-91)176-123(213)77-170-122(212)76-171-133(217)97(164)70-93-46-50-95(205)51-47-93/h19-24,36-39,46-53,81-90,97-116,125-130,200-206H,17-18,25-35,40-45,54-80,159-164H2,1-16H3,(H2,165,207)(H2,166,208)(H2,167,209)(H2,168,210)(H2,169,211)(H,170,212)(H,171,217)(H,172,218)(H,173,226)(H,174,227)(H,175,214)(H,176,213)(H,177,219)(H,178,223)(H,179,230)(H,180,231)(H,181,234)(H,182,233)(H,183,229)(H,184,237)(H,185,215)(H,186,228)(H,187,220)(H,188,221)(H,189,235)(H,190,239)(H,191,222)(H,192,240)(H,193,232)(H,194,216)(H,195,238)(H,196,225)(H,197,236)(H,198,224)(H,242,243)/t84-,85-,86-,87-,88+,89+,90+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,125-,126-,127-,128-,129-,130-/m0/s1	C158H253N41O44S		chebi:15841		wikipedia	Beta-endorphin;	;cas	60617-12-1;	;kegg	C02210;	;pmid	21187108	22014186	21775068	22578170	22080997	22626645	22101356	22574561	21044625;	;formula	C158H253N41O44S
chebi:117908				N-[(2R,3R,6S)-6-[2-[[(4-chloroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]cyclohexanecarboxamide		437.961	CMUIIZXJLAYAHO-ZCNNSNEGSA-N	C1CCC(CC1)C(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCNC(=O)NC3=CC=C(C=C3)Cl	C22H32ClN3O4	InChI=1S/C22H32ClN3O4/c23-16-6-8-17(9-7-16)25-22(29)24-13-12-18-10-11-19(20(14-27)30-18)26-21(28)15-4-2-1-3-5-15/h6-9,15,18-20,27H,1-5,10-14H2,(H,26,28)(H2,24,25,29)/t18-,19+,20-/m0/s1				lincs	LSM-29357;	;formula	C22H32ClN3O4
chebi:57704				cationic chitosan		H2O(C6H12NO4)n	(1->4)-2-azaniumyl-2-deoxy-beta-D-glucan				formula	H2O(C6H12NO4)n
chebi:90492				N-nonadecanoylsphinganine-1-phosphocholine		N-nonadecanoyldihydrosphingosine-1-phosphocholine	(2S,3R)-3-hydroxy-2-(nonadecanoylamino)octadecyl 2-(trimethylazaniumyl)ethyl phosphate	GWOVFIGYPKRCCZ-WVILEFPPSA-N	InChI=1S/C42H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-42(46)43-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h40-41,45H,6-39H2,1-5H3,(H-,43,46,47,48)/t40-,41+/m0/s1	sphingomyelin d18:0/19:0	SM d18:0/19:0	C42H87N2O6P	747.125	C(CCCCCCCCCC)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCC)=O)COP(=O)([O-])OCC[N+](C)(C)C	SM(d18:0/19:0)	sphingomyelin (d18:0/19:0)		chebi:67090	chebi:90495		formula	C42H87N2O6P
chebi:66508				sinularolide C		348.43330	[H][C@]12C[C@]3([H])C(=C)C(=O)O[C@@]3([H])[C@@H](O)\\C(C)=C\\CC\\C(C)=C\\CC[C@@]1(CO)O2	C20H28O5	MULWDJOXRRXULO-HAUURUDMSA-N	InChI=1S/C20H28O5/c1-12-6-4-8-13(2)17(22)18-15(14(3)19(23)24-18)10-16-20(11-21,25-16)9-5-7-12/h7-8,15-18,21-22H,3-6,9-11H2,1-2H3/b12-7+,13-8+/t15-,16+,17+,18-,20+/m1/s1	(1aS,4E,8E,10S,10aR,13aR,14aS)-10-hydroxy-1a-(hydroxymethyl)-5,9-dimethyl-13-methylidene-2,3,6,7,10,10a,13,13a,14,14a-decahydrooxireno[4,5]cyclotetradeca[1,2-b]furan-12(1aH)-one		chebi:37581	chebi:15734	chebi:35681	chebi:32955		reaxys	10725395;	;formula	C20H28O5;	;pmid	15921403
chebi:37873				(2S)-octane-1,2-diol		146.22732	CCCCCC[C@H](O)CO	InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3/t8-/m0/s1	AEIJTFQOBWATKX-QMMMGPOBSA-N	(2S)-octane-1,2-diol	C8H18O2		chebi:34056		beilstein	4229717;	;formula	C8H18O2
chebi:130137				N-[(3S,9S,10S)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	InChI=1S/C34H51N5O6/c1-24-21-39(25(2)23-40)34(43)29-20-28(36-33(42)27-14-16-35-17-15-27)12-13-30(29)45-26(3)10-7-8-19-44-31(24)22-38(6)32(41)11-9-18-37(4)5/h12-17,20,24-26,31,40H,7-11,18-19,21-23H2,1-6H3,(H,36,42)/t24-,25-,26-,31+/m0/s1	HAFZNLNPILCNAL-WJQRCLFPSA-N	625.800	C34H51N5O6		chebi:24995		lincs	LSM-41687;	;formula	C34H51N5O6
chebi:75279				1-acyl-2-palmitoyl-sn-glycero-3-phosphocholine		1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine	C25H49NO8PR	1-acyl-2-palmitoyl-sn-phosphatidylcholine	CCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C		chebi:57643		formula	C25H49NO8PR
chebi:17416		chebi:11699	chebi:19892	chebi:1388		3,4-dihydroxyphthalic acid		OC(=O)c1ccc(O)c(O)c1C(O)=O	QXGJCWSBOZXWOV-UHFFFAOYSA-N	3,4-dihydroxyphthalic acid	C8H6O6	3,4-Dihydroxyphthalic acid	InChI=1S/C8H6O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)	198.12964	3,4-Dihydroxyphthalate		chebi:26094		cas	82784-82-5;	;kegg	C03223;	;formula	C8H6O6
chebi:127474				(2S)-2-[(4S,5R)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C27H37N3O4S/c1-20-16-30(21(2)19-31)35(32,33)27-12-11-24(23-9-5-4-6-10-23)14-25(27)34-26(20)18-29(3)17-22-8-7-13-28-15-22/h7-9,11-15,20-21,26,31H,4-6,10,16-19H2,1-3H3/t20-,21-,26-/m0/s1	C27H37N3O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CN=CC=C4)[C@@H](C)CO	IERISQUFPFVSDP-WOVHNISZSA-N	499.667		chebi:35618		lincs	LSM-39032;	;formula	C27H37N3O4S
chebi:80489				desmethylxanthohumol		C20H20O5	CC(C)=CCc1c(O)cc(O)c(C(=O)\\C=C\\c2ccc(O)cc2)c1O	340.36980	FUSADYLVRMROPL-UXBLZVDNSA-N	(2E)-3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one	InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/b10-6+		chebi:23086		kegg	C16416;	;hmdb	HMDB30610;	;formula	C20H20O5;	;cas	115063-39-3;	;reaxys	6233194;	;knapsack	C00035575;	;pmid	21912858	23947133
chebi:75289				1-O-(alk-1-enyl)-2-palmitoyl-sn-glycero-3-phosphocholine		C26H51NO7PR	1-O-(alk-1-enyl)-2-palmitoyl-sn-phosphatidylcholine	1-O-(alk-1-enyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)O[C@H](COC=C[*])COP([O-])(=O)OCC[N+](C)(C)C	520.65940		chebi:17810		formula	C26H51NO7PR
chebi:58034				flavonol 3-O-(6-O-malonyl-beta-D-glucoside)(1-)		4-oxo-2-phenyl-4H-chromen-3-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside	480.37720	C24H16O11R5	O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@@H]1O		chebi:35973		formula	C24H16O11R5
chebi:101646				LSM-13009		C27H28FN3O3	DPECORRGLVHITO-VGCGRUFVSA-N	InChI=1S/C27H28FN3O3/c1-29(2)27(34)24-21(16-32)23-15-31-22(25(24)30(23)14-17-7-4-3-5-8-17)12-11-20(26(31)33)18-9-6-10-19(28)13-18/h3-13,21,23-25,32H,14-16H2,1-2H3/t21-,23-,24+,25+/m1/s1	CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)F)[C@@H]1N2CC5=CC=CC=C5)CO	461.529				lincs	LSM-13009;	;formula	C27H28FN3O3
chebi:82049				Methylselenopyruvate		C[Se]CC(=O)C(O)=O	181.05000	KCHPIRYOQIGZLW-UHFFFAOYSA-N	beta-Methylselenopyruvate	InChI=1S/C4H6O3Se/c1-8-2-3(5)4(6)7/h2H2,1H3,(H,6,7)	C4H6O3Se		chebi:25754		kegg	C18904;	;formula	C4H6O3Se
chebi:98845				N-[(2S,4aR,12aR)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-pyrazinecarboxamide		C28H35N5O5	521.609	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=NC=CN=C4)CC(=O)NCC5CCCCC5	InChI=1S/C28H35N5O5/c1-33-23-9-8-20(14-26(34)31-15-18-5-3-2-4-6-18)38-25(23)17-37-24-10-7-19(13-21(24)28(33)36)32-27(35)22-16-29-11-12-30-22/h7,10-13,16,18,20,23,25H,2-6,8-9,14-15,17H2,1H3,(H,31,34)(H,32,35)/t20-,23+,25-/m0/s1	KUAQBUHJEIVZQC-ZWSUVBHBSA-N		chebi:37622		lincs	LSM-10224;	;formula	C28H35N5O5
chebi:33110				diarsane		InChI=1S/As2H4/c1-2/h1-2H2	diarsane	153.87496	diarsine	[H][As]([H])[As]([H])[H]	As2H4	H2AsAsH2	YASNYMOWPQKVTK-UHFFFAOYSA-N				cas	15942-63-9;	;gmelin	404509;	;formula	As2H4
chebi:28005		chebi:23461	chebi:4005		cyclohex-1-ene-1-carbonyl-CoA		Cyclohex-1-ene-1-carbonyl-CoA	InChI=1S/C28H44N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h6,14-15,17,20-22,26,37-38H,3-5,7-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1	Cyclohex-1-enecarbonyl-CoA	cyclohex-1-ene-1-carbonyl-coenzyme A	C28H44N7O17P3S	Cyclohex-1-ene-1-formyl-coenzyme A	YTTZSBMCHSFQSJ-TYHXJLICSA-N	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	Cyclohex-1-enecarboxyl-CoA	875.67322	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1	Cyclohex-1-ene-1-carboxyl-CoA		chebi:17984		pmid	23667239;	;um-bbd_compid	c0215;	;kegg	C09811;	;formula	C28H44N7O17P3S;	;metacyc	CPD-533;	;reaxys	20597765
chebi:102216		chebi:6833		methohexital		1-methyl-5-(1-methylpent-2-yn-1-yl)-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione	Methohexital	262.30430	Metohexital	NZXKDOXHBHYTKP-UHFFFAOYSA-N	5-allyl-1-methyl-5-(1-methyl-2-pentynyl)-2,4,6(1H,3H,5H)-pyrimidinetrione	InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)	CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O	(+-)-5-allyl-1-methyl-5-(1-methyl-2-pentynyl)barbituric acid	Methohexitalum	Methohexitone	alpha-DL-1-methyl-5-allyl-5-(1'-methylpentyn-2-yl)barbituric acid	C14H18N2O3	5-Allyl-1-methyl-5-(1-methyl-pent-2-ynyl)-pyrimidine-2,4,6-trione	5-Allyl-5-(3-hexyn-2-yl)-1-methylbarbituric acid		chebi:73474		wikipedia	Methohexital;	;beilstein	89964;	;kegg	C07844	D04985;	;formula	C14H18N2O3;	;cas	151-83-7;	;drugbank	DB00474;	;pmid	6864729	22330701	3654008	23399487	20045848	23813116	22914634	23164727	23422530	13919899	22914630;	;reaxys	89964
chebi:75700				(13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoic acid		(5Z,8Z,11Z,13R)-13-hydroxy-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid	C20H32O4	InChI=1S/C20H32O4/c1-2-3-11-15-18-20(24-18)17(21)14-12-9-7-5-4-6-8-10-13-16-19(22)23/h5-8,12,14,17-18,20-21H,2-4,9-11,13,15-16H2,1H3,(H,22,23)/b7-5-,8-6-,14-12-/t17-,18+,20+/m1/s1	(13R)-hydroxy-(14S,15S)-epoxyeicosa-(5Z,8Z,11Z)-trienoic acid	336.46570	CCCCC[C@@H]1O[C@H]1[C@H](O)\\C=C/C\\C=C/C\\C=C/CCCC(O)=O	FMRVHRPEVIVXKX-ZJIVTKJASA-N		chebi:15904	chebi:73155	chebi:24654	chebi:61498		reaxys	21166181;	;formula	C20H32O4;	;pmid	12881489
chebi:5834				hyperforin		InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1	C35H52O4	Hyperforin	(1R,5S,6R,7S)-4-hydroxy-5-isobutyryl-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione	IWBJJCOKGLUQIZ-HQKKAZOISA-N	536.78498	CC(C)C(=O)[C@]12C(=O)[C@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C(=O)C(CC=C(C)C)=C2O	(1R,5S,6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione	hyperforine	hiperforina		chebi:36130		wikipedia	Hyperforin;	;beilstein	6785663;	;pdbechem	HYF;	;kegg	C07608;	;hmdb	HMDB30463;	;formula	C35H52O4;	;cas	11079-53-1;	;drugbank	DB01892;	;pmid	23149561	25678043	16973193	21947285	22924417	25511254	22226089	24121871	25173557	24838522	24377447	23811220	24881563	23270309	25467783	24033566;	;knapsack	C00034542;	;reaxys	6785663
chebi:108525				3-(4-methoxyphenyl)-N-[[4-(2-methoxyphenyl)-1-piperazinyl]-sulfanylidenemethyl]-2-propenamide		411.519	InChI=1S/C22H25N3O3S/c1-27-18-10-7-17(8-11-18)9-12-21(26)23-22(29)25-15-13-24(14-16-25)19-5-3-4-6-20(19)28-2/h3-12H,13-16H2,1-2H3,(H,23,26,29)	ZGHUHJMSZAYUMP-UHFFFAOYSA-N	C22H25N3O3S	COC1=CC=C(C=C1)C=CC(=O)NC(=S)N2CCN(CC2)C3=CC=CC=C3OC				lincs	LSM-19900;	;formula	C22H25N3O3S
chebi:3907				coumermycin A1		Sugordomycin D-1a	InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/t38-,39-,42+,43+,44-,45-,52-,53-/m1/s1	(3-methyl-1H-pyrrole-2,4-diyl)bis[carbonylimino(4-hydroxy-8-methyl-2-oxo-2H-chromene-3,7-diyl)oxy(2R,3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyltetrahydro-2H-pyran-2,4-diyl] bis(5-methyl-1H-pyrrole-2-carboxylate)	coumamycinum	Notomycin	Coumermycin	1110.07850	coumamycine	CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](OC(=O)c8ccc(C)[nH]8)[C@H]7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C	Notomycin A1	WTIJXIZOODAMJT-DHFGXMAYSA-N	cumamicina	NSC 107412	C55H59N5O20		chebi:38064		wikipedia	Coumermycin_A1;	;kegg	C05073	D02333;	;formula	C55H59N5O20;	;cas	4434-05-3;	;pmid	23123663	24692538	23652970	24079980;	;knapsack	C00002461;	;reaxys	5230975
chebi:30338				silver trifluoride		silver(3+) fluoride	silver(III) fluoride	[AgF3]	silver trifluoride	F[Ag](F)F	InChI=1S/Ag.3FH/h;3*1H/q+3;;;/p-3	PGGQSYHSNJQLOQ-UHFFFAOYSA-K	AgF3	164.86341				gmelin	100808;	;molbase	170;	;formula	AgF3
chebi:38095				diginatigenin		C23H34O6	InChI=1S/C23H34O6/c1-21-6-5-14(24)8-13(21)3-4-15-16(21)9-18(26)22(2)20(12-7-19(27)29-11-12)17(25)10-23(15,22)28/h7,13-18,20,24-26,28H,3-6,8-11H2,1-2H3/t13-,14+,15-,16+,17+,18-,20+,21+,22-,23+/m1/s1	406.51246	3beta,12beta,14,16beta-tetrahydroxy-5beta-card-20(22)-enolide	DICIZKAHXOVVHI-BOYBCVSISA-N	[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2		chebi:36836		beilstein	1666888;	;formula	C23H34O6
chebi:119390				LSM-30839		536.684	KPHBSGLTBSWVOZ-AFKLWXAFSA-N	C30H36N2O5S	InChI=1S/C30H36N2O5S/c1-21-10-9-12-25(16-21)38(35,36)31(4)18-29-22(2)17-32(23(3)19-33)30(34)28-15-8-7-14-27(28)26-13-6-5-11-24(26)20-37-29/h5-16,22-23,29,33H,17-20H2,1-4H3/t22-,23+,29+/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C)[C@@H](C)CO		chebi:35358		lincs	LSM-30839;	;formula	C30H36N2O5S
chebi:84543				1-oleoyl-2-linoleyl-sn-glycero-3-phosphoethanolamine		(9Z,21R)-27-amino-24-hydroxy-24-oxido-18-oxo-19,23,25-trioxa-24lambda(5)-phosphaheptacos-9-en-21-yl (9Z,12Z)-octadeca-9,12-dienoate	GPEtn(18:1w9/18:2w6)	C41H76NO8P	InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-/t39-/m1/s1	GPEtn(18:1/18:2)	GPEtn(18:1n9/18:2n6)	PE(18:1(9Z)/18:2(9Z,12Z))	Phophatidylethanolamine(18:1n9/18:2n6)	742.01780	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	PE(18:1n9/18:2n6)	1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine	GKAFCSRKMWFPSJ-RJXNKANHSA-N	Phophatidylethanolamine(18:1/18:2)	PE(18:1w9/18:2w6)	Phophatidylethanolamine(18:1w9/18:2w6)		chebi:64674		hmdb	HMDB09060;	;reaxys	6796400;	;formula	C41H76NO8P;	;lipid_maps_instance	LMGP02010048
chebi:82057				Pyracarbolid		InChI=1S/C13H15NO2/c1-10-12(8-5-9-16-10)13(15)14-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,14,15)	CC1=C(CCCO1)C(=O)Nc1ccccc1	C13H15NO2	217.26370	YPCALTGLHFLNGA-UHFFFAOYSA-N		chebi:13248		cas	24691-76-7;	;kegg	C18914;	;formula	C13H15NO2
chebi:30532				hexafluoroargentate(3-)		221.85862	BGHLIMFSLXEXOG-UHFFFAOYSA-H	InChI=1S/Ag.6FH/h;6*1H/q+3;;;;;;/p-6	[AgF6](3-)	hexafluoridoargentate(III)	hexafluoridoargentate(3-)	AgF6	F[Ag-3](F)(F)(F)(F)F				gmelin	324949;	;molbase	395;	;formula	AgF6
chebi:119612				N-[[(2R,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		InChI=1S/C29H36N4O5/c1-20-17-33(21(2)19-34)28(36)24-13-23(8-11-29(37)9-4-5-10-29)16-31-27(24)38-25(20)18-32(3)26(35)14-22-7-6-12-30-15-22/h6-7,12-13,15-16,20-21,25,34,37H,4-5,9-10,14,17-19H2,1-3H3/t20-,21-,25-/m0/s1	XZDMLRGMHLQVSQ-WATLYSKOSA-N	C29H36N4O5	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@@H](C)CO	520.621		chebi:35618		lincs	LSM-31058;	;formula	C29H36N4O5
chebi:88323				(R)-nefopam		(-)-nefopam	RGPDEAGGEXEMMM-QGZVFWFLSA-N	253.339	(1R)-5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine	C17H19NO	InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3/t17-/m1/s1	C1N(CCO[C@@H](C=2C1=CC=CC2)C=3C=CC=CC3)C		chebi:88318		cas	91463-82-0;	;reaxys	6275721;	;formula	C17H19NO
chebi:62615				3-oxolauroyl-CoA(4-)		959.78800	C33H52N7O18P3S	3-oxododecanoyl-CoA(4-)	HQANBZHVWIDNQZ-GMHMEAMDSA-J	InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t22-,26-,27-,28+,32-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxododecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}	CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-oxododecanoyl-CoA		chebi:84948	chebi:57347		metacyc	CPD0-2105;	;formula	C33H52N7O18P3S
chebi:65285				aliphatic amide		44.03270	an aliphatic amide	NC([*])=O	CH2NOR		chebi:37622		kegg	C02244;	;formula	CH2NOR
chebi:128688				[(1R)-2-(cyclopropylmethyl)-7-methoxy-9-methyl-1'-thiophen-2-ylsulfonyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		CUXVMBOQZOKJID-QFIPXVFZSA-N	InChI=1S/C26H33N3O4S2/c1-27-21-14-19(33-2)7-8-20(21)24-25(27)22(16-30)28(15-18-5-6-18)17-26(24)9-11-29(12-10-26)35(31,32)23-4-3-13-34-23/h3-4,7-8,13-14,18,22,30H,5-6,9-12,15-17H2,1-2H3/t22-/m0/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)S(=O)(=O)C5=CC=CS5)CC6CC6)CO	515.691	C26H33N3O4S2				lincs	LSM-40242;	;formula	C26H33N3O4S2
chebi:85723				diacylglycerol 42:11		diacylglycerol (42:11)	C45H66O5	DG(42:11)	687.0025	[*]OCC(CO[*])O[*]		chebi:18035		formula	C45H66O5
chebi:92978				2-(2-methyl-8-phenylmethoxy-3-imidazo[1,2-a]pyridinyl)acetonitrile		InChI=1S/C17H15N3O/c1-13-15(9-10-18)20-11-5-8-16(17(20)19-13)21-12-14-6-3-2-4-7-14/h2-8,11H,9,12H2,1H3	PYKJFEPAUKAXNN-UHFFFAOYSA-N	C17H15N3O	CC1=C(N2C=CC=C(C2=N1)OCC3=CC=CC=C3)CC#N	277.321				lincs	LSM-3243;	;formula	C17H15N3O
chebi:82591				4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide		InChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)/t10?,11-,12-,13+,14-,16+/m0/s1	KNPUXTWHFSLCDT-BBYIEOQPSA-N	NNAL-O-glucuronide	CN(CCCC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)c1cccnc1)N=O	385.36910	C16H23N3O8		chebi:24302		cas	131119-04-5;	;kegg	C19605;	;formula	C16H23N3O8
chebi:121472				4-[[3-methoxycarbonyl-5-methyl-4-(4-propan-2-ylphenyl)-2-thiophenyl]amino]-4-oxo-2-butenoic acid		C20H21NO5S	InChI=1S/C20H21NO5S/c1-11(2)13-5-7-14(8-6-13)17-12(3)27-19(18(17)20(25)26-4)21-15(22)9-10-16(23)24/h5-11H,1-4H3,(H,21,22)(H,23,24)	KNWCZRXQURNYDN-UHFFFAOYSA-N	CC1=C(C(=C(S1)NC(=O)C=CC(=O)O)C(=O)OC)C2=CC=C(C=C2)C(C)C	387.451				lincs	LSM-32915;	;formula	C20H21NO5S
chebi:60014				3'-O-methyltricetin(1-)		COc1cc(cc(O)c1O)-c1cc(=O)c2c(O)cc([O-])cc2o1	UGPOBASOHYMNAK-UHFFFAOYSA-M	315.25430	C16H11O7	3'-O-methyltricetin	2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate	InChI=1S/C16H12O7/c1-22-14-3-7(2-11(20)16(14)21)12-6-10(19)15-9(18)4-8(17)5-13(15)23-12/h2-6,17-18,20-21H,1H3/p-1				formula	C16H11O7
chebi:25140				maltodextrin				chebi:23652		wikipedia	Maltodextrin
chebi:88831				Dihydro-4,4-dimethyl-2(3H)-furanone		InChI=1S/C6H10O2/c1-6(2)3-5(7)8-4-6/h3-4H2,1-2H3	114.143	CC1(C)CC(=O)OC1	LZAKUZBAAQDJCF-UHFFFAOYSA-N	dihydro-4,4-Dimethyl-2(3H)-furanone	C6H10O2	4,4-dimethyloxolan-2-one		chebi:37581		hmdb	HMDB61929;	;formula	C6H10O2
chebi:66426				myrsinoic acid A		3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-5-(3-methylbut-2-en-1-yl)benzoic acid	SUXGLLRPXXXJER-LICLKQGHSA-N	CC(C)=CCC\\C(C)=C\\Cc1cc(cc(CC=C(C)C)c1O)C(O)=O	342.47180	C22H30O3	3-geranyl-4-hydroxy-5-(3'-methyl-2'-butenyl)benzoic acid	InChI=1S/C22H30O3/c1-15(2)7-6-8-17(5)10-12-19-14-20(22(24)25)13-18(21(19)23)11-9-16(3)4/h7,9-10,13-14,23H,6,8,11-12H2,1-5H3,(H,24,25)/b17-10+		chebi:25389		patent	WO2008013062	KR20090035605	WO2011014257	US2010069477	CN101495127	US2011060047;	;reaxys	20135097;	;formula	C22H30O3;	;pmid	12005065
chebi:92460				4-[2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol		CDRPUGZCRXZLFL-UHFFFAOYSA-N	244.243	C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)O)O	C14H12O4	InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H				lincs	LSM-2575;	;formula	C14H12O4
chebi:118594				N-[2-[(2S,5R,6R)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-oxanecarboxamide		InChI=1S/C20H32N4O6/c1-12-18(13(2)30-24-12)23-20(27)22-16-4-3-15(29-17(16)11-25)5-8-21-19(26)14-6-9-28-10-7-14/h14-17,25H,3-11H2,1-2H3,(H,21,26)(H2,22,23,27)/t15-,16+,17-/m0/s1	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCNC(=O)C3CCOCC3	C20H32N4O6	FADSLUGYRKRULA-BBWFWOEESA-N	424.492				lincs	LSM-30043;	;formula	C20H32N4O6
chebi:17126		chebi:11817	chebi:13947	chebi:23038	chebi:20047		carnitine		161.19894	InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3	D,L-carnitine	3-hydroxy-4-(trimethylammonio)butanoate	C7H15NO3	carnitine	C[N+](C)(C)CC(O)CC([O-])=O	PHIQHXFUZVPYII-UHFFFAOYSA-N				wikipedia	Carnitine;	;cas	461-06-3;	;kegg	C00487;	;formula	C7H15NO3;	;drugbank	DB02648;	;beilstein	1866665;	;patent	US4255449	US4315944;	;pmid	22770225	23868375;	;metacyc	DL-CARNITINE;	;reaxys	1866665
chebi:91151				1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid		3-Carboxy-1,2,3,4-tetrahydro-2-carboline	NSC 96912	InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)	C12H12N2O2	FSNCEEGOMTYXKY-UHFFFAOYSA-N	216.236	C12=CC=CC=C1NC3=C2CC(NC3)C(O)=O	1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid	2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid	CCRIS 6486		chebi:33704	chebi:33856		cas	6052-68-2;	;reaxys	86484;	;formula	C12H12N2O2;	;pmid	2447902	2019874	10735282	10606547	8452569	1929872	25035927	25457500
chebi:28944		chebi:7107	chebi:21497		N-acetyl-7-O-acetylneuraminate		C13H20NO10	5-acetamido-7-O-acetyl-3,5-dideoxy-beta-D-galacto-non-2-ulopyranosonate	N,7-O-Diacetylneuraminate	350.29864	N-Acetyl-7-O-acetylneuraminate	InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-1/t7-,8?,9+,10?,11+,13-/m0/s1	CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1C(OC(C)=O)C(O)CO)C([O-])=O	DUOKWMWKFGDUDQ-ZXQYLZRESA-M		chebi:29065		kegg	C04016;	;formula	C13H20NO10
chebi:133703				4-methylcatechol monosulfate anion		4-methylcatechol monosulfate anions		chebi:58958		
chebi:126186				1-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		580.759	WSGOBIVUANXEAU-FXIKWKPTSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4	InChI=1S/C33H48N4O5/c1-23-19-37(24(2)22-38)32(39)29-18-28(35-33(40)34-27-11-6-5-7-12-27)15-16-30(29)42-25(3)10-8-9-17-41-31(23)21-36(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,38H,8-10,13-14,17,19-22H2,1-4H3,(H2,34,35,40)/t23-,24+,25-,31+/m1/s1	C33H48N4O5		chebi:24995		lincs	LSM-37753;	;formula	C33H48N4O5
chebi:79675				3-Acetyl-5alpha-androstane-3beta,17beta-diol 3-acetate		InChI=1S/C23H36O4/c1-14(24)23(27-15(2)25)12-11-21(3)16(13-23)5-6-17-18-7-8-20(26)22(18,4)10-9-19(17)21/h16-20,26H,5-13H2,1-4H3/t16-,17-,18-,19-,20-,21-,22-,23-/m0/s1	CC(=O)O[C@]1(CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C1)C(C)=O	C23H36O4	CQNXXURIGGLIOE-FTQGCKHGSA-N	376.52950				kegg	C15157;	;formula	C23H36O4
chebi:95774				3-[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-5-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		CBOPBGRHGQIOTR-QLVXXPONSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	InChI=1S/C32H40N4O7S/c1-21-18-36(22(2)20-37)44(40,41)30-15-10-24(23-8-7-9-25(16-23)31(38)34(3)4)17-28(30)43-29(21)19-35(5)32(39)33-26-11-13-27(42-6)14-12-26/h7-17,21-22,29,37H,18-20H2,1-6H3,(H,33,39)/t21-,22-,29+/m1/s1	C32H40N4O7S	624.750				lincs	LSM-7153;	;formula	C32H40N4O7S
chebi:108843				N-[(2R,3R)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide		InChI=1S/C31H41FN4O5/c1-20-17-36(21(2)19-37)29(38)16-23-15-26(33-30(39)22-7-5-4-6-8-22)13-14-27(23)41-28(20)18-35(3)31(40)34-25-11-9-24(32)10-12-25/h9-15,20-22,28,37H,4-8,16-19H2,1-3H3,(H,33,39)(H,34,40)/t20-,21-,28+/m1/s1	C31H41FN4O5	568.681	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	KWOBPQGHYDHVIO-CJYOKPGZSA-N				lincs	LSM-20242;	;formula	C31H41FN4O5
chebi:76024				lacceroate		C32H63O2	lacceroate(1-)	dotriacontanoate(1-)	479.84140	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O	dotriacontanoate	ICAIHSUWWZJGHD-UHFFFAOYSA-M	InChI=1S/C32H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h2-31H2,1H3,(H,33,34)/p-1		chebi:58954	chebi:58950		metacyc	CPD-8463;	;formula	C32H63O2
chebi:61380				acetylenic fatty acid anion		acetylenic fatty acid anions	ynoic fatty acids	ynoic fatty acid		chebi:2580		pmid	3198593	6706995
chebi:125071				1-[(1S,5R)-7-[4-(3-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-pyridin-4-ylethanone		InChI=1S/C25H25N3O2/c1-30-21-4-2-3-20(14-21)18-5-7-19(8-6-18)25-22-15-28(16-23(25)27-22)24(29)13-17-9-11-26-12-10-17/h2-12,14,22-23,25,27H,13,15-16H2,1H3/t22-,23+,25?	C25H25N3O2	399.486	COC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)CC5=CC=NC=C5	HNVPMDBINPMNDO-HCGNOCCLSA-N				lincs	LSM-36533;	;formula	C25H25N3O2
chebi:38541				1,2,3,4,5-pentathiepane		188.38316	1,2,3,4,5-pentathiepane	C2H4S5	C1CSSSSS1	RBTUCNGNEMKWGJ-UHFFFAOYSA-N	InChI=1S/C2H4S5/c1-2-4-6-7-5-3-1/h1-2H2				beilstein	1633873;	;formula	C2H4S5
chebi:84809				1-[(2Z)-hexadecenoyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine		CCCCCCCCCCCCC\\C=C/C(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC	758.06030	VPPFFEUDOLPGFB-QTNCRPRLSA-N	(2R)-3-[(2Z)-hexadec-2-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	PC(16:1(2Z)/18:1(9Z))	C42H80NO8P	PC(16:1/18:1)	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,40H,6-19,22-31,33,35-39H2,1-5H3/b21-20-,34-32-/t40-/m1/s1		chebi:64516		formula	C42H80NO8P;	;lipid_maps_instance	LMGP01010678
chebi:96552				1-[[(2S,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		C19H29BrN4O4	CCCNC(=O)N(C)C[C@@H]1[C@H](CN(C(=O)C2=CC(=CN=C2O1)Br)[C@H](C)CO)C	LKDAMHONCJEZRZ-WOSRLPQWSA-N	457.362	InChI=1S/C19H29BrN4O4/c1-5-6-21-19(27)23(4)10-16-12(2)9-24(13(3)11-25)18(26)15-7-14(20)8-22-17(15)28-16/h7-8,12-13,16,25H,5-6,9-11H2,1-4H3,(H,21,27)/t12-,13+,16+/m0/s1		chebi:35618		lincs	LSM-7931;	;formula	C19H29BrN4O4
chebi:37731		chebi:23661	chebi:4482		diacylglycerol 2-aminoethylphosphonate		diacylglycerol 2-aminoethylphosphonates		chebi:33308		formula	
chebi:17159		chebi:13090	chebi:6201	chebi:21255		(R)-carnitinamide		KWIXGIMKELMNGH-ZCFIWIBFSA-O	(2R)-4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium	InChI=1S/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1/t6-/m1/s1	(R)-carnitinamide	C[N+](C)(C)C[C@H](O)CC(N)=O	L-Carnitinamide	161.22216	C7H17N2O2		chebi:48604	chebi:22475		beilstein	5731415;	;kegg	C02290;	;formula	C7H17N2O2
chebi:101235				1-[(2S,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea		JTIGHJUHEGWKGG-QQMNAOGKSA-N	C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@H](CN(C)CC2=C(C=CC(=C2)F)F)OC	InChI=1S/C25H32F5N3O3/c1-16(23(36-4)14-32(3)13-18-11-20(26)7-10-22(18)27)12-33(17(2)15-34)24(35)31-21-8-5-19(6-9-21)25(28,29)30/h5-11,16-17,23,34H,12-15H2,1-4H3,(H,31,35)/t16-,17-,23-/m0/s1	C25H32F5N3O3	517.533				lincs	LSM-12603;	;formula	C25H32F5N3O3
chebi:70326				guttiferone A, (rel-(+))-		C38H50O6	InChI=1S/C38H50O6/c1-23(2)11-10-18-36(9)28(14-12-24(3)4)22-37(19-16-25(5)6)33(42)31(32(41)27-13-15-29(39)30(40)21-27)34(43)38(36,35(37)44)20-17-26(7)8/h11-13,15-17,21,28,39-40,42H,10,14,18-20,22H2,1-9H3/t28-,36+,37-,38+/m1/s1	CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)[C@]1(CC=C(C)C)C(=O)C(C(=O)c1ccc(O)c(O)c1)=C2O	rel-(1R,3E,5S,6R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione	QKKRBNPMUBNTPA-OQDRYOJTSA-N	602.80000				pmid	21028890;	;formula	C38H50O6
chebi:29754				arsonate(2-)		[H][As]([O-])([O-])=O	InChI=1S/AsH3O3/c2-1(3)4/h1H,(H2,2,3,4)/p-2	hydridotrioxidoarsenate(2-)	[AsHO3](2-)	123.92774	HAsO3	arsonate	BUSBFZWLPXDYIC-UHFFFAOYSA-L				formula	HAsO3
chebi:128399				[(8R,9R,10R)-9-[4-(2-methylphenyl)phenyl]-6-(phenylmethyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C29H34N2O3S/c1-22-9-5-6-12-26(22)24-13-15-25(16-14-24)29-27-19-30(17-7-8-18-31(27)28(29)20-32)35(33,34)21-23-10-3-2-4-11-23/h2-6,9-16,27-29,32H,7-8,17-21H2,1H3/t27-,28-,29+/m0/s1	C29H34N2O3S	490.659	TYDVUMQVQAFQQR-YTCPBCGMSA-N	CC1=CC=CC=C1C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)S(=O)(=O)CC5=CC=CC=C5				lincs	LSM-39954;	;formula	C29H34N2O3S
chebi:89495				PC(24:0/P-18:1(11Z))		PC(24:0/18:1w7)	Phosphatidylcholine(24:0/18:1)	Phosphatidylcholine(24:0/18:1n7)	GPCho(24:0/18:1w7)	Phosphatidylcholine(42:1)	InChI=1S/C50H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)56-47-49(48-58-59(53,54)57-46-44-51(3,4)5)55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h17,19,42,45,49H,6-16,18,20-41,43-44,46-48H2,1-5H3/b19-17-,45-42-	MWPRVEPTIHJPAL-KFEZRJJJSA-N	C50H98NO7P	Phosphatidylcholine(24:0/18:1w7)	Lecithin	trimethyl[2-({2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-3-(tetracosanoyloxy)propyl phosphonato}oxy)ethyl]azanium	GPCho(24:0/18:1)	GPCho(42:1)	PC aa C42:1	PC(42:1)	PC(24:0/18:1)	PC(24:0/18:1n7)	GPCho(24:0/18:1n7)	C(C(COC(CCCCCCCCCCCCCCCCCCCCCCC)=O)O/C=C\\CCCCCCCC/C=C\\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	856.291	1-Lignoceroyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphocholine		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08786;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H98NO7P
chebi:17658		chebi:27172	chebi:46150	chebi:9787	chebi:15275		tylosin		tylosinum	InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1	tylosin	Tylosin	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(\\C)=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	tilosina	WBPYTXDJUQJLPQ-VMXQISHHSA-N	Tylocine	Tylan	Tylosin A	tylosine	[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy]-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside	916.10010	C46H77NO17		chebi:25105	chebi:25022	chebi:17478	chebi:51689		wikipedia	Tylosin;	;pdbechem	TYK;	;kegg	C01457	D02490;	;hmdb	HMDB34108;	;formula	C46H77NO17;	;lipid_maps_instance	LMPK04000004;	;cas	1401-69-0;	;patent	US2004082524;	;reaxys	4651020;	;metacyc	TYLOSIN;	;pmid	23928021	23013044	23397987	23398744	24393633	23985521	18836909	24063615	24270892	24201036	23352520	24113548	7867337
chebi:92072				3-[(1-methyl-3-indolyl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one		InChI=1S/C17H13N3O/c1-20-10-11(12-5-2-3-7-15(12)20)9-13-16-14(19-17(13)21)6-4-8-18-16/h2-10H,1H3,(H,19,21)	275.305	NXNQLECPAXXYTR-UHFFFAOYSA-N	C17H13N3O	CN1C=C(C2=CC=CC=C21)C=C3C4=C(C=CC=N4)NC3=O				lincs	LSM-2066;	;formula	C17H13N3O
chebi:115701				7-anilino-1-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylic acid ethyl ester		CCOC(=O)C1=NN(C2=NC(=CC(=O)N12)NC3=CC=CC=C3)C4=CC=C(C=C4)C	389.408	C21H19N5O3	XNZKUANASINUDG-UHFFFAOYSA-N	InChI=1S/C21H19N5O3/c1-3-29-20(28)19-24-26(16-11-9-14(2)10-12-16)21-23-17(13-18(27)25(19)21)22-15-7-5-4-6-8-15/h4-13,22H,3H2,1-2H3				lincs	LSM-27158;	;formula	C21H19N5O3
chebi:126008				[(1R)-7-methoxy-9-methyl-1',2-bis(2-pyridinylmethyl)-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)CC5=CC=CC=N5)CC6=CC=CC=N6)CO	469.579	InChI=1S/C28H31N5O2/c1-31-24-13-22(35-2)9-10-23(24)26-27(31)25(16-34)33(15-21-8-4-6-12-30-21)19-28(26)17-32(18-28)14-20-7-3-5-11-29-20/h3-13,25,34H,14-19H2,1-2H3/t25-/m0/s1	KZVGYASQHFEUCA-VWLOTQADSA-N	C28H31N5O2				lincs	LSM-37575;	;formula	C28H31N5O2
chebi:64116				carbovir monophosphate		(-)-carbovir monophosphate	InChI=1S/C11H14N5O5P/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-21-22(18,19)20/h1-2,5-7H,3-4H2,(H2,18,19,20)(H3,12,14,15,17)/t6-,7+/m1/s1	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](COP(O)(O)=O)C=C1	C11H14N5O5P	carbovir 5'-phosphate	carbovir 5'-monophosphate	carbovir phosphate	(-)-carbovir phosphate	327.23310	(-)-carbovir 5'-phosphate	(-)-carbovir 5'-monophosphate	OJDRNVIJFVCXOM-RQJHMYQMSA-N	[(1S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)cyclopent-2-en-1-yl]methyl dihydrogen phosphate				cas	129895-88-1;	;pmid	11339272	14518039	12176989	1383219;	;formula	C11H14N5O5P
chebi:117995				N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-2-(2-pyridinyl)acetamide		COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)CC3=CC=CC=N3	C22H29N3O6S	463.549	AOROBJTWHRZKJU-GIVPXCGWSA-N	InChI=1S/C22H29N3O6S/c1-30-17-5-8-19(9-6-17)32(28,29)25-20-10-7-18(31-21(20)15-26)11-13-24-22(27)14-16-4-2-3-12-23-16/h2-6,8-9,12,18,20-21,25-26H,7,10-11,13-15H2,1H3,(H,24,27)/t18-,20+,21+/m1/s1				lincs	LSM-29444;	;formula	C22H29N3O6S
chebi:8254				Pittoside A		Pittoside A	InChI=1S/C41H68O13/c1-19-31(54-34-29(47)27(45)22(43)17-51-34)28(46)30(48)35(52-19)53-26-12-13-38(6)23(37(26,4)5)11-14-39(7)24(38)10-9-20-21-15-36(2,3)32(49)33(50)41(21,18-42)16-25(44)40(20,39)8/h9,19,21-35,42-50H,10-18H2,1-8H3/t19-,21-,22-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35-,38-,39+,40-,41-/m0/s1	C41H68O13	768.972	C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)[C@@H](O)[C@H](O)[C@]5(CO)C[C@H](O)[C@@]43C)C2(C)C)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	XDUHPWUVLBIBFS-GLVVCSOHSA-N				cas	75303-44-5;	;kegg	C08969;	;knapsack	C00003543;	;formula	C41H68O13
chebi:74722		chebi:39774		N(2)-methylguanosine 5'-monophosphate		CNc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	N(2)-methylguanosine 5'-phosphate	C11H16N5O8P	N(2)-methyl-5'-guanylic acid	InChI=1S/C11H16N5O8P/c1-12-11-14-8-5(9(19)15-11)13-3-16(8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H2,20,21,22)(H2,12,14,15,19)/t4-,6-,7-,10-/m1/s1	377.24720	ZSKBUUXHFBEFIJ-KQYNXXCUSA-N	N(2)-methyl-GMP	N-methylguanosine 5'-(dihydrogen phosphate)		chebi:37021		pdbechem	2MG;	;formula	C11H16N5O8P	377.24720
chebi:25333				pretetramide		pretetramides		chebi:29347		formula	
chebi:57694				quercetin-7-olate		2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4-chromen-7-olate	InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H/p-1	301.22830	quercetin	C15H9O7	quercetin anion	REFJWTPEDVJJIY-UHFFFAOYSA-M	Oc1ccc(cc1O)-c1oc2cc([O-])cc(O)c2c(=O)c1O		chebi:58588		formula	C15H9O7
chebi:16534		chebi:4132		D-galactonic acid		OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O	196.15530	D-galactonic acid	InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1	C6H12O7	RGHNJXZEOKUKBD-MGCNEYSASA-N	D-Galactonic acid		chebi:24149		cas	576-36-3;	;kegg	C00880;	;hmdb	HMDB00565;	;reaxys	1726059;	;formula	C6H12O7
chebi:80476				Cyanidin 3-(6-p-caffeoyl)glucoside		611.52700	C30H27O14	RTVUMLBJQCCROY-SHPGVJHPSA-O	InChI=1S/C30H26O14/c31-15-9-19(34)16-11-23(29(42-22(16)10-15)14-3-5-18(33)21(36)8-14)43-30-28(40)27(39)26(38)24(44-30)12-41-25(37)6-2-13-1-4-17(32)20(35)7-13/h1-11,24,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t24-,26-,27+,28-,30-/m1/s1	O[C@@H]1[C@@H](COC(=O)\\C=C\\c2ccc(O)c(O)c2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O		chebi:71583		kegg	C16369;	;knapsack	C00006801;	;formula	C30H27O14
chebi:131930				validamine 7-phosphate		C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COP(O)(=O)O)O)O)O)N	InChI=1S/C7H16NO7P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h3-7,9-11H,1-2,8H2,(H2,12,13,14)/t3-,4+,5-,6+,7+/m1/s1	WTRFKFAOQHUCRP-UOYQFSTFSA-N	257.179	C7H16NO7P	[(1R,2R,3S,4S,5S)-5-amino-2,3,4-trihydroxycyclohexyl]methyl dihydrogen phosphate				metacyc	CPD-18788;	;pmid	22384130	23028689;	;formula	C7H16NO7P;	;reaxys	23007826
chebi:73294				NPC-567		1282.45230	Arg-3-hyp-7-phe-bradykinin	N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O	D-Arg-Arg-Pro-Hyp-Gly-Phe-Ser-D-Phe-Phe-Arg	[D-Arg(0),Hyp(3),D-Phe(7)]bradykinin	InChI=1S/C60H87N19O13/c61-39(20-10-24-68-58(62)63)49(83)73-40(21-11-25-69-59(64)65)55(89)78-27-13-23-46(78)56(90)79-33-38(81)31-47(79)54(88)71-32-48(82)72-42(28-35-14-4-1-5-15-35)50(84)77-45(34-80)53(87)76-44(30-37-18-8-3-9-19-37)52(86)75-43(29-36-16-6-2-7-17-36)51(85)74-41(57(91)92)22-12-26-70-60(66)67/h1-9,14-19,38-47,80-81H,10-13,20-34,61H2,(H,71,88)(H,72,82)(H,73,83)(H,74,85)(H,75,86)(H,76,87)(H,77,84)(H,91,92)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t38-,39-,40+,41+,42+,43+,44-,45+,46+,47+/m1/s1	D-arginyl-L-arginyl-L-prolyl-(4R)-4-hydroxy-L-prolylglycyl-L-phenylalanyl-L-seryl-D-phenylalanyl-L-phenylalanyl-L-arginine	RBIXVHPHNGXTCI-QJTYZATASA-N	arg(0)-hyp(3)-phe(7)-bradykinin	C60H87N19O13	Npc 567		chebi:25676		cas	109333-26-8;	;pmid	2135209	2706751	23597562	1462878	1965113	11603850	1647192	2008991	2234103;	;formula	C60H87N19O13;	;reaxys	5422398
chebi:65547				2-O-caffeoyl maslinic acid		KTFAOIPNIQQKGY-JNMJKHHHSA-N	[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](OC(=O)\\C=C\\c4ccc(O)c(O)c4)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O	InChI=1S/C39H54O7/c1-34(2)16-18-39(33(44)45)19-17-37(6)24(25(39)21-34)10-12-30-36(5)22-28(32(43)35(3,4)29(36)14-15-38(30,37)7)46-31(42)13-9-23-8-11-26(40)27(41)20-23/h8-11,13,20,25,28-30,32,40-41,43H,12,14-19,21-22H2,1-7H3,(H,44,45)/b13-9+/t25-,28+,29-,30+,32-,36-,37+,38+,39-/m0/s1	C39H54O7	(2alpha,3beta)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxyolean-12-en-28-oic acid	634.84190		chebi:35868	chebi:36087		reaxys	10752581;	;formula	C39H54O7;	;pmid	17202693
chebi:113179				5-(2,3-dihydro-1H-inden-5-yloxymethyl)-2-furancarbohydrazide		ZJKZHHPRIDEAQW-UHFFFAOYSA-N	InChI=1S/C15H16N2O3/c16-17-15(18)14-7-6-13(20-14)9-19-12-5-4-10-2-1-3-11(10)8-12/h4-8H,1-3,9,16H2,(H,17,18)	C1CC2=C(C1)C=C(C=C2)OCC3=CC=C(O3)C(=O)NN	C15H16N2O3	272.300				lincs	LSM-24590;	;formula	C15H16N2O3
chebi:124356				1-cyclohexyl-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		YVEASBWYPHDRCF-GNMOFYLKSA-N	C29H41N5O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	523.668	InChI=1S/C29H41N5O4/c1-20-16-34(21(2)19-35)28(36)25-15-24(32-29(37)31-23-7-5-4-6-8-23)9-10-26(25)38-27(20)18-33(3)17-22-11-13-30-14-12-22/h9-15,20-21,23,27,35H,4-8,16-19H2,1-3H3,(H2,31,32,37)/t20-,21-,27+/m1/s1		chebi:35618		lincs	LSM-35798;	;formula	C29H41N5O4
chebi:124055				N-[(2R,3S)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		552.620	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	YDROTQNFRPJPRD-XWXLMPLOSA-N	InChI=1S/C29H36N4O7/c1-17-13-33(18(2)15-34)27(35)11-20-10-21(30-28(36)19-4-5-19)6-8-23(20)40-26(17)14-32(3)29(37)31-22-7-9-24-25(12-22)39-16-38-24/h6-10,12,17-19,26,34H,4-5,11,13-16H2,1-3H3,(H,30,36)(H,31,37)/t17-,18-,26-/m0/s1	C29H36N4O7				lincs	LSM-35497;	;formula	C29H36N4O7
chebi:31380				Cefsulodin sodium		[Na+].NC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@@H](c2ccccc2)S([O-])(=O)=O)C3=O)C([O-])=O)cc1	REACMANCWHKJSM-DWBVFMGKSA-M	554.531	C22H19N4O8S2.Na	Cefsulodin sodium	InChI=1S/C22H20N4O8S2.Na/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12;/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34);/q;+1/p-1/t15-,17-,21-;/m1./s1				cas	52152-93-9;	;kegg	D02005	C13505;	;formula	C22H19N4O8S2.Na
chebi:94765				LSM-5894		RONZAEMNMFQXRA-INIZCTEOSA-N	InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/t16-/m0/s1	CN1CCN2[C@@H](C1)C3=CC=CC=C3CC4=C2N=CC=C4	265.353	C17H19N3				lincs	LSM-5894;	;formula	C17H19N3
chebi:91452				2-[[5-chloro-2-[2-methoxy-4-(4-morpholinyl)anilino]-4-pyrimidinyl]amino]-N-methylbenzamide		CNC(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCOCC4)OC	InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)	468.937	UYJNQQDJUOUFQJ-UHFFFAOYSA-N	C23H25ClN6O3				lincs	LSM-1208;	;formula	C23H25ClN6O3
chebi:108700				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide		C24H28N4O4S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC4=CC=CC=C4S3)O[C@@H]1CNC)[C@H](C)CO	YQJJHWKDDJGBPX-QMTMVMCOSA-N	468.571	InChI=1S/C24H28N4O4S/c1-14-12-28(15(2)13-29)24(31)16-7-6-9-18(21(16)32-19(14)11-25-3)26-22(30)23-27-17-8-4-5-10-20(17)33-23/h4-10,14-15,19,25,29H,11-13H2,1-3H3,(H,26,30)/t14-,15+,19+/m0/s1				lincs	LSM-20099;	;formula	C24H28N4O4S
chebi:87243				diacylglycerol 40:10		DG(40:10)	660.9653	diacylglycerol (40:10)	C43H64O5	[*]OCC(CO[*])O[*]		chebi:18035		pmid	23740967;	;formula	C43H64O5
chebi:123128				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C25H29N3O5	451.516	VGFNAMSCNMBZFO-FZIATNMDSA-N	C1CC1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5	InChI=1S/C25H29N3O5/c29-14-22-25-20(11-18(32-22)12-23(30)27-13-16-1-2-16)19-10-17(3-4-21(19)33-25)28-24(31)9-15-5-7-26-8-6-15/h3-8,10,16,18,20,22,25,29H,1-2,9,11-14H2,(H,27,30)(H,28,31)/t18-,20-,22+,25+/m0/s1				lincs	LSM-34570;	;formula	C25H29N3O5
chebi:95843				1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC=C3OC)[C@@H](C)CO	InChI=1S/C28H36N4O5/c1-18(2)11-12-21-13-22-26(29-14-21)37-25(19(3)15-32(27(22)34)20(4)17-33)16-31(5)28(35)30-23-9-7-8-10-24(23)36-6/h7-10,13-14,18-20,25,33H,15-17H2,1-6H3,(H,30,35)/t19-,20-,25+/m0/s1	KPXBVFREPGCPQF-ZYLNGJIFSA-N	508.610	C28H36N4O5				lincs	LSM-7222;	;formula	C28H36N4O5
chebi:86129				1,2-di-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine		GPCho(18:2w6/18:2w6)	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	PC(18:2/18:2)	C44H80NO8P	Phosphatidylcholine(18:2w6/18:2w6)	(2R)-2,3-bis{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	1,2-dilinoleoyl-sn-glycero-3-phosphocholine	782.08170	PC(18:2(9Z,12Z)/18:2(9Z,12Z))	FVXDQWZBHIXIEJ-LNDKUQBDSA-N	GPCho(18:2/18:2)	PC(18:2w6/18:2w6)	PC(18:2n6/18:2n6)	GPCho(18:2n6/18:2n6)	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-/m1/s1	Phosphatidylcholine(18:2n6/18:2n6)	Phosphatidylcholine(18:2/18:2)		chebi:64520	chebi:84815		hmdb	HMDB08138;	;formula	C44H80NO8P;	;lipid_maps_instance	LMGP01010937
chebi:43787				4-[4-(biphenyl-2-ylmethyl)piperazin-1-yl]-N-[4-\{[1,1-dimethyl-2-(phenylthio)ethyl]amino\}-3-nitrobenzenesulfonyl]benzamide		QASBRWUYQCIPKZ-UHFFFAOYSA-N	C40H41N5O5S2	[H]N(c1c([H])c([H])c(c([H])c1[N+]([O-])=O)S(=O)(=O)N([H])C(=O)c1c([H])c([H])c(c([H])c1[H])N1C([H])([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c([H])c([H])c2-c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])Sc1c([H])c([H])c([H])c([H])c1[H]	4-[4-(biphenyl-2-ylmethyl)piperazin-1-yl]-N-[(4-{[1,1-dimethyl-2-(phenylsulfanyl)ethyl]amino}-3-nitrophenyl)sulfonyl]benzamide	InChI=1S/C40H41N5O5S2/c1-40(2,29-51-34-14-7-4-8-15-34)41-37-22-21-35(27-38(37)45(47)48)52(49,50)42-39(46)31-17-19-33(20-18-31)44-25-23-43(24-26-44)28-32-13-9-10-16-36(32)30-11-5-3-6-12-30/h3-22,27,41H,23-26,28-29H2,1-2H3,(H,42,46)	735.91624	4-[4-(BIPHENYL-2-YLMETHYL)PIPERAZIN-1-YL]-N-[(4-{[1,1-DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BENZAMIDE		chebi:35358	chebi:22702		pdbechem	LIW;	;formula	C40H41N5O5S2
chebi:67919				2-(3-methylbut-2-enyl)-5-(2-methylbut-3-en-2-yl)cyclohexa-2,5-diene-1,4-dione		IXIJAOCIIZYSQJ-UHFFFAOYSA-N	244.32880	C16H20O2	CC(C)=CCC1=CC(=O)C(=CC1=O)C(C)(C)C=C	2-(2-Methyl-3-buten-2-yl)-5-(3-methyl-2-buten-1-yl)-1,4-benzoquinone	InChI=1S/C16H20O2/c1-6-16(4,5)13-10-14(17)12(9-15(13)18)8-7-11(2)3/h6-7,9-10H,1,8H2,2-5H3		chebi:26255		pmid	21348445;	;formula	C16H20O2
chebi:21969		chebi:7697		O-phosphorylhomoserine		O-phosphorylhomoserines	O-Phosphorylhomoserine		chebi:24619		kegg	C05702;	;formula	
chebi:104830				N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		553.734	ZGCRSIABJPRXFC-SFOWLQBLSA-N	InChI=1S/C32H47N3O5/c1-23-20-35(24(2)22-36)32(38)28-19-27(33(4)5)15-16-29(28)40-25(3)12-10-11-17-39-30(23)21-34(6)31(37)18-26-13-8-7-9-14-26/h7-9,13-16,19,23-25,30,36H,10-12,17-18,20-22H2,1-6H3/t23-,24-,25-,30-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	C32H47N3O5		chebi:24995		lincs	LSM-16193;	;formula	C32H47N3O5
chebi:90531				sotrastaurin		sotrastaurina	sotrastaurinum	sotrastaurin	InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)	C1(=C(C2=CNC3=C2C=CC=C3)C(=O)NC1=O)C4=NC(N5CCN(CC5)C)=NC6=C4C=CC=C6	438.482	AEB071	sotrastaurine	3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1H-pyrrole-2,5-dione	C25H22N6O2	OAVGBZOFDPFGPJ-UHFFFAOYSA-N	AEB 071	AEB-071		chebi:55417		pdbechem	LW4;	;kegg	D09671;	;formula	C25H22N6O2;	;cas	425637-18-9;	;pmid	21883905	25677074	20683390	19827831	21324920	21564523	21142580	25634538	21157403	20003043	19491325;	;lincs	LSM-42761;	;reaxys	13012870
chebi:120626				5-ethoxy-3-methyl-2-benzofurancarboxylic acid [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] ester		InChI=1S/C18H22N2O6/c1-5-24-11-6-7-13-12(8-11)10(4)15(25-13)17(22)26-14(9(2)3)16(21)20-18(19)23/h6-9,14H,5H2,1-4H3,(H3,19,20,21,23)	362.378	CCOC1=CC2=C(C=C1)OC(=C2C)C(=O)OC(C(C)C)C(=O)NC(=O)N	SYRBMQNGBDFIGM-UHFFFAOYSA-N	C18H22N2O6				lincs	LSM-32068;	;formula	C18H22N2O6
chebi:128094				N-[(3R,9R,10R)-9-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		656.778	InChI=1S/C33H51F3N4O6/c1-22-19-40(23(2)21-41)31(43)27-18-26(37-30(42)15-16-33(34,35)36)13-14-28(27)46-24(3)10-8-9-17-45-29(22)20-39(4)32(44)38-25-11-6-5-7-12-25/h13-14,18,22-25,29,41H,5-12,15-17,19-21H2,1-4H3,(H,37,42)(H,38,44)/t22-,23+,24-,29+/m1/s1	VCBFKXUOUMVBRD-HZTMJRFTSA-N	C33H51F3N4O6	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3		chebi:24995		lincs	LSM-39650;	;formula	C33H51F3N4O6
chebi:86370				neutral red		C.I. Basic Red 5	C.I. Basic Red 5, monohydrochloride	288.77500	C15H17ClN4	3-Amino-7-dimethylamino-2-methylphenazine hydrochloride	PGSADBUBUOPOJS-UHFFFAOYSA-N	InChI=1S/C15H16N4.ClH/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H	Cl.CN(C)c1ccc2nc3cc(C)c(N)cc3nc2c1	Toluylene Red	Neutral Red chloride	N(8),N(8),3-trimethylphenazine-2,8-diamine hydrochloride				cas	553-24-2;	;wikipedia	Neutral_red;	;pmid	26094195	26096579	26094419	26065811	25107459;	;formula	C15H17ClN4;	;reaxys	3918740
chebi:76826				3-O-beta-D-glucosyl-D-glucuronate		beta-D-glucosyl-(1->3)-D-glucuronate	FZIWWMBARQNGJH-YEOGOCOXSA-M	beta-D-glucopyranosyl-(1->3)-D-glucuronate	355.27260	InChI=1S/C12H20O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h1,3-10,12,14-20H,2H2,(H,21,22)/p-1/t3-,4+,5+,6-,7+,8-,9+,10+,12-/m0/s1	OC[C@H]1O[C@@H](O[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O	3-O-beta-D-glucopyranosyl-D-glucuronate	C12H19O12		chebi:33721		pmid	24055472;	;formula	C12H19O12
chebi:60817				1,1'-lysobisphosphatidic acid		OC[C@@H](COP(O)(=O)OC[C@H](CO)OC([*])=O)OC([*])=O	2,2'-bis(monoacylglycerol) hydrogen phosphate	2,2'-LBPA	300.15660	C8H13O10PR2		chebi:60815		pmid	12008959;	;formula	C8H13O10PR2
chebi:115834				4-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		WNEVNPYHFIROBB-NXMSCROESA-N	C26H35N3O5	InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-13-20(27-25(30)19-7-10-21(32-5)11-8-19)9-12-22(23)26(31)29(4)15-24(17)33-6/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18+,24-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C	469.574		chebi:24995		lincs	LSM-27291;	;formula	C26H35N3O5
chebi:91130				2-trans-(+)-abscisic aldehyde		(E,E)-(+)-abscisic aldehyde	(2E,4E)-(+)-abscisic aldehyde	(+)-trans-abscisic acid aldehyde	(E,E)-abscisic aldehyde	(+)-trans-abscisic aldehyde	C15H20O3	InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6+/t15-/m1/s1	2-trans-(+)-abscisic aldehyde	RIKWDZWVHUIUAM-SQGBXOFWSA-N	[C@]1(/C=C/C(=C/C([H])=O)/C)(O)C(C)=CC(CC1(C)C)=O	(2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal	248.318	2-trans,4-trans-(+)-abscisic aldehyde		chebi:51688	chebi:48953	chebi:51689		reaxys	2506042;	;pmid	12172025;	;formula	C15H20O3;	;metacyc	CPD-14385
chebi:90996				12(S)-HpEPE		(5Z,8Z,10E,12S,14Z-17Z)-12-hydroperoxyicosapentaenoic acid	(12S)-hydroperoxy-(5Z,8Z,10E,14Z-17Z)-icosapentaenoic acid	12S-HpEPE	C(=C\\C/C=C\\C=C\\[C@H](C/C=C\\C/C=C\\CC)OO)\\CCCC(O)=O	InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1	HDMYXONNVAOHFR-UOLHMMFFSA-N	C20H30O4	(5Z,8Z,10E,12S,14Z-17Z)-12-hydroperoxyicosa-5,8,10,14,17-pentaenoic acid	334.451	12S-hydroperoxy-5Z,8Z,10E,14Z,17Z-eicosapentaenoic acid	(12S)-hydroperoxy-(5Z,8Z,10E,14Z-17Z)-eicosapentaenoic acid		chebi:78909		pmid	22984144	3012585;	;formula	C20H30O4;	;lipid_maps_instance	LMFA03070012
chebi:109921				4-[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		520.645	C28H32N4O4S	JOUFKROXUSGCKL-LGVUCKNBSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO	InChI=1S/C28H32N4O4S/c1-20-16-32(21(2)19-33)37(34,35)28-12-11-24(23-9-7-22(15-29)8-10-23)14-26(28)36-27(20)18-31(3)17-25-6-4-5-13-30-25/h4-14,20-21,27,33H,16-19H2,1-3H3/t20-,21-,27-/m1/s1		chebi:18379		lincs	LSM-21348;	;formula	C28H32N4O4S
chebi:115081				3-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione		OSUUYKLBHLTSDZ-UHFFFAOYSA-N	C1CCCC2(CC1)C(=O)N(C(=O)N2)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	InChI=1S/C23H31N3O3/c27-20(25-14-10-19(11-15-25)16-18-8-4-3-5-9-18)17-26-21(28)23(24-22(26)29)12-6-1-2-7-13-23/h3-5,8-9,19H,1-2,6-7,10-17H2,(H,24,29)	C23H31N3O3	397.511				lincs	LSM-26543;	;formula	C23H31N3O3
chebi:15804		chebi:14523	chebi:6500		lipoylprotein		C12H18N2O4S2R2(C2H2NOR)n	H-Protein-lipoyllysine	Lipoylprotein				kegg	C02051;	;formula	C12H18N2O4S2R2(C2H2NOR)n
chebi:81926				fuberidazole		2-(2-Furyl)benzimidazole	BAY 33172	184.19400	Fuberidazol	c1coc(c1)-c1nc2ccccc2[nH]1	InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)	UYJUZNLFJAWNEZ-UHFFFAOYSA-N	Furidazole	Furidazol	2-(2'-Furyl)-benzimidazole	2-(furan-2-yl)-benzimidazole	Fubridazole	2-(2-Furanyl)-1H-benzimidazole	Bayer 33172	Fuberidatol	2-(2-furyl)-1H-benzimidazole	C11H8N2O				wikipedia	Fuberidazole;	;pesticides	fuberidazole;	;kegg	C18737;	;formula	C11H8N2O;	;cas	3878-19-1;	;reaxys	153833;	;pmid	24380615	24528840	22648814	20396835
chebi:118355				2-chloro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyl-1-triazolyl)ethyl]-3-oxanyl]benzenesulfonamide		442.962	C19H27ClN4O4S	PYJMYSQFCOCJMQ-NJAFHUGGSA-N	CCCC1=CN(N=N1)CC[C@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3Cl	InChI=1S/C19H27ClN4O4S/c1-2-5-14-12-24(23-21-14)11-10-15-8-9-17(18(13-25)28-15)22-29(26,27)19-7-4-3-6-16(19)20/h3-4,6-7,12,15,17-18,22,25H,2,5,8-11,13H2,1H3/t15-,17+,18+/m1/s1				lincs	LSM-29804;	;formula	C19H27ClN4O4S
chebi:80130				N-(4-Aminobutylidene)-[eIF5A-precursor]-lysine		240.30210	N-(4-Aminobutylidene)-[enzyme]-lysine	C11H20N4O2	NCCC\\C=N\\CCCC[C@H](NC([*])=O)C(=O)N[*]				kegg	C15854;	;formula	C11H20N4O2
chebi:93774				N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-2-propenamide		FPOHNWQLNRZRFC-UHFFFAOYSA-N	InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)	C21H23N3O2	CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO	349.427				lincs	LSM-4284;	;formula	C21H23N3O2
chebi:100811				3-(4-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R,3S)-3-methoxy-2-methyl-4-[methyl(4-oxanylmethyl)amino]butyl]urea		IUSZJOKEOVUDOA-KGVIQGDOSA-N	C23H38FN3O4	InChI=1S/C23H38FN3O4/c1-17(22(30-4)15-26(3)14-19-9-11-31-12-10-19)13-27(18(2)16-28)23(29)25-21-7-5-20(24)6-8-21/h5-8,17-19,22,28H,9-16H2,1-4H3,(H,25,29)/t17-,18+,22-/m1/s1	C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)CC2CCOCC2)OC	439.565				lincs	LSM-12185;	;formula	C23H38FN3O4
chebi:49239				(E)-gamma-bisabolene		(E)-gamma-bisabolene	XBGUIVFBMBVUEG-PFONDFGASA-N	(1E)-bisabola-1(10),4,7(11)-triene	CC(C)=CCC\\C(C)=C1/CCC(C)=CC1	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14-	(4E)-4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene	C15H24	204.35106		chebi:49237		beilstein	2207172;	;formula	C15H24
chebi:17380		chebi:1530	chebi:11823	chebi:20055		3-hydroxy-L-kynurenine		3-(3-hydroxyanthraniloyl)-L-alanine	224.21336	(2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid	VCKPUUFAIGNJHC-LURJTMIESA-N	L-3-hydroxykynurenine	InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1	C10H12N2O4	3-(2-amino-3-hydroxybenzoyl)-L-alanine	3-Hydroxy-L-kynurenine	N[C@@H](CC(=O)c1cccc(O)c1N)C(O)=O		chebi:1547		kegg	C03227;	;knapsack	C00007443;	;formula	C10H12N2O4;	;cas	606-14-4;	;metacyc	3-HYDROXY-L-KYNURENINE;	;ymdb	YMDB00105
chebi:126312				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		XSAPARVONWBHKR-KYALDGGBSA-N	InChI=1S/C29H43N3O8S2/c1-21-18-32(22(2)20-33)29(34)26-17-24(30-42(37,38)25-12-7-6-8-13-25)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-31(4)41(5,35)36/h6-8,12-15,17,21-23,28,30,33H,9-11,16,18-20H2,1-5H3/t21-,22+,23-,28-/m0/s1	625.800	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C	C29H43N3O8S2		chebi:24995		lincs	LSM-37878;	;formula	C29H43N3O8S2
chebi:80918				6-Chloroindole		YTYIMDRWPTUAHP-UHFFFAOYSA-N	C8H6ClN	6-Chloro-1H-indole	151.59300	Clc1ccc2cc[nH]c2c1	InChI=1S/C8H6ClN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H				cas	17422-33-2;	;kegg	C17089;	;formula	C8H6ClN
chebi:87609				3-furaldehyde		C5H4O2	AZVSIHIBYRHSLB-UHFFFAOYSA-N	furan-3-carbaldehyde	96.08410	InChI=1S/C5H4O2/c6-3-5-1-2-7-4-5/h1-4H	O=Cc1ccoc1		chebi:17478		cas	498-60-2;	;pmid	23452467	21050023;	;formula	C5H4O2;	;reaxys	105852
chebi:52357				chlorine dioxide		ClO2(.)	dioxygen chloride	ClO2				formula	ClO2
chebi:7666				O-7-Angelylheliotridine		237.295	InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12+/m0/s1	C\\C=C(\\C)C(=O)O[C@H]1CCN2CC=C(CO)[C@H]12	C13H19NO3	Rivularine	TYGYPIIOOQNWBU-ZVRIXJHSSA-N	O-7-Angelylheliotridine				cas	723-78-4;	;kegg	C10278;	;knapsack	C00002079;	;formula	C13H19NO3
chebi:69635				3beta,15alpha,22-trihydroxyhopane		InChI=1S/C30H52O3/c1-25(2)20-12-16-29(7)21(28(20,6)15-13-23(25)31)9-10-22-27(5)14-11-18(26(3,4)33)19(27)17-24(32)30(22,29)8/h18-24,31-33H,9-17H2,1-8H3/t18-,19-,20-,21+,22+,23-,24-,27-,28-,29+,30-/m0/s1	460.73210	CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C	DKCBVIPOQXEXSD-NPOVCAEKSA-N	(3beta,15alpha)-hopane-3,15,22-triol	C30H52O3				pmid	21995505;	;formula	C30H52O3;	;reaxys	4532370
chebi:121146				4-[[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methylidene]-1-cyclohexa-2,5-dienone		BOKMWKPYRGYDCX-UHFFFAOYSA-N	296.349	C15H12N4OS	C1=CC=C(C=C1)C2=NNC(=S)N2NC=C3C=CC(=O)C=C3	InChI=1S/C15H12N4OS/c20-13-8-6-11(7-9-13)10-16-19-14(17-18-15(19)21)12-4-2-1-3-5-12/h1-10,16H,(H,18,21)				lincs	LSM-32589;	;formula	C15H12N4OS
chebi:93064				(5R)-9-bromo-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol		InChI=1S/C19H20BrNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2/t16-/m1/s1	374.272	KKZGFVAZUKHFAC-MRXNPFEDSA-N	C=CCN1CCC2=C(C(=C(C=C2[C@H](C1)C3=CC=CC=C3)O)O)Br	C19H20BrNO2				lincs	LSM-3355;	;formula	C19H20BrNO2
chebi:126288				[(3aR,4R,9bR)-8-[2-(4-fluorophenyl)ethynyl]-5-methyl-1-(2-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		C28H27FN2O3S	CC1=CC=CC=C1S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C#CC5=CC=C(C=C5)F)N([C@H]3CO)C	490.591	SUJHWCYTYCTFEA-RXWNPYQGSA-N	InChI=1S/C28H27FN2O3S/c1-19-5-3-4-6-27(19)35(33,34)31-16-15-23-26(18-32)30(2)25-14-11-21(17-24(25)28(23)31)8-7-20-9-12-22(29)13-10-20/h3-6,9-14,17,23,26,28,32H,15-16,18H2,1-2H3/t23-,26+,28-/m1/s1				lincs	LSM-37854;	;formula	C28H27FN2O3S
chebi:125518				(1R,15S,17R,18R,19S,20S)-3-[2-(diethylamino)ethyl]-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylic acid methyl ester		C39H53N3O9	CCN(CC)CCN1C2=C(C=CC(=C2)OC)C3=C1[C@H]4C[C@H]5[C@H](C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3	707.854	InChI=1S/C39H53N3O9/c1-9-40(10-2)15-16-42-29-20-25(45-3)11-12-26(29)27-13-14-41-22-24-19-33(37(49-7)34(39(44)50-8)28(24)21-30(41)35(27)42)51-38(43)23-17-31(46-4)36(48-6)32(18-23)47-5/h11-12,17-18,20,24,28,30,33-34,37H,9-10,13-16,19,21-22H2,1-8H3/t24-,28+,30-,33-,34+,37+/m1/s1	WFTSRDISOMSAQC-ZNFOTRSXSA-N				lincs	LSM-37027;	;formula	C39H53N3O9
chebi:99038				2-[(2S,4aR,12aR)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		C30H34N4O6S	InChI=1S/C30H34N4O6S/c1-20-3-7-24(8-4-20)41(37,38)33-22-5-10-27-25(17-22)30(36)34(2)26-9-6-23(40-28(26)19-39-27)18-29(35)32-16-13-21-11-14-31-15-12-21/h3-5,7-8,10-12,14-15,17,23,26,28,33H,6,9,13,16,18-19H2,1-2H3,(H,32,35)/t23-,26+,28-/m0/s1	CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@H](O4)CC(=O)NCCC5=CC=NC=C5)N(C3=O)C	578.681	KPGMTKVYFCJESC-AQHOXQCLSA-N		chebi:35358		lincs	LSM-10417;	;formula	C30H34N4O6S
chebi:114463				N-[[1-(3,4-dichlorophenyl)-2,5-dimethyl-3-pyrrolyl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide		InChI=1S/C19H21Cl2N3O3/c1-12-8-14(11-22-23-18(25)10-19(3)26-6-7-27-19)13(2)24(12)15-4-5-16(20)17(21)9-15/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,23,25)	C19H21Cl2N3O3	GMAQWFNOXAPALG-UHFFFAOYSA-N	410.295	CC1=CC(=C(N1C2=CC(=C(C=C2)Cl)Cl)C)C=NNC(=O)CC3(OCCO3)C				lincs	LSM-25924;	;formula	C19H21Cl2N3O3
chebi:17490		chebi:21369	chebi:6281	chebi:13150		O-palmitoyl-L-carnitine		L-Carnitine palmitoyl ester	(3R)-3-hexadecanoyloxy-4-(trimethylammonio)butanoate	Palmitoyl-L-carnitine	C23H45NO4	CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	Hexadecenoyl carnitine	InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1	XOMRRQXKHMYMOC-OAQYLSRUSA-N	(3R)-3-palmitoyloxy-4-(trimethylammonio)butanoate	(3R)-3-(hexadecanoyloxy)-4-(trimethylazaniumyl)butanoate	Hexadecanoyl-L-carnitine	O-hexadecanoyl-R-carnitine	L-Palmitoylcarnitine	O-hexadecanoyl-(R)-carnitine	399.60770	hexadecanoylcarnitine	Palmitoylcarnitine		chebi:133445	chebi:75659	chebi:73067		kegg	C02990;	;hmdb	HMDB00222;	;formula	C23H45NO4;	;lipid_maps_instance	LMFA07070004;	;cas	2364-67-2;	;reaxys	4152034;	;pmid	1328655	9048248	24057015	24321516	11211104	2331016	2829871;	;metacyc	CPD-419
chebi:8888				ropinirole		UHSKFQJFRQCDBE-UHFFFAOYSA-N	Ropinirole	ropinirolum	C16H24N2O	260.37464	CCCN(CCC)CCc1cccc2NC(=O)Cc12	InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)	ropinirole	ropinirol	4-[2-(dipropylamino)ethyl]-1,3-dihydro-2H-indol-2-one		chebi:32876		wikipedia	Ropinirole;	;beilstein	6062222;	;lincs	LSM-2351;	;kegg	D08489	C07564;	;formula	C16H24N2O;	;drugbank	DB00268;	;cas	91374-21-9;	;patent	US4452808
chebi:97103				LSM-8482		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4C#N)[C@H](C)CO	CWLJLYLZQZUHCH-TYPXCFOJSA-N	InChI=1S/C30H33N3O5S/c1-21-17-33(22(2)19-34)30(35)27-14-8-7-13-26(27)25-12-6-4-11-24(25)20-38-28(21)18-32(3)39(36,37)29-15-9-5-10-23(29)16-31/h4-15,21-22,28,34H,17-20H2,1-3H3/t21-,22+,28-/m0/s1	C30H33N3O5S	547.667		chebi:35358		lincs	LSM-8482;	;formula	C30H33N3O5S
chebi:114271				2-(4-methoxyphenyl)acetic acid [2-[4-[(4-ethoxyanilino)-oxomethyl]anilino]-2-oxoethyl] ester		C26H26N2O6	462.495	GNWKKMPURUDFFI-UHFFFAOYSA-N	CCOC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NC(=O)COC(=O)CC3=CC=C(C=C3)OC	InChI=1S/C26H26N2O6/c1-3-33-23-14-10-21(11-15-23)28-26(31)19-6-8-20(9-7-19)27-24(29)17-34-25(30)16-18-4-12-22(32-2)13-5-18/h4-15H,3,16-17H2,1-2H3,(H,27,29)(H,28,31)		chebi:22702		lincs	LSM-25731;	;formula	C26H26N2O6
chebi:118410				4-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]benzenesulfonamide		InChI=1S/C24H30FN3O5S/c25-18-6-9-21(10-7-18)34(31,32)26-22-11-8-20(33-23(22)17-29)16-24(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-7,9-10,20,22-23,26,29H,8,11-17H2/t20-,22+,23-/m1/s1	PZEUIISKRRGKSB-AKIFATBCSA-N	C24H30FN3O5S	491.578	C1C[C@@H]([C@H](O[C@H]1CC(=O)N2CCN(CC2)C3=CC=CC=C3)CO)NS(=O)(=O)C4=CC=C(C=C4)F				lincs	LSM-29859;	;formula	C24H30FN3O5S
chebi:120782				N-[4-[(3,4-dimethyl-5-isoxazolyl)sulfamoyl]phenyl]-2-(2-pyrimidinylthio)acetamide		419.481	ITWOKBFSQVWDTA-UHFFFAOYSA-N	InChI=1S/C17H17N5O4S2/c1-11-12(2)21-26-16(11)22-28(24,25)14-6-4-13(5-7-14)20-15(23)10-27-17-18-8-3-9-19-17/h3-9,22H,10H2,1-2H3,(H,20,23)	C17H17N5O4S2	CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)CSC3=NC=CC=N3		chebi:35358		lincs	LSM-32224;	;formula	C17H17N5O4S2
chebi:67950				2alpha,3alpha,23-trihydroxyurs-12-en-28-oic acid		2alpha,3alpha,23-trihydroxyurs-12-en-28-oic acid	InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24-,26+,27+,28-,29-,30+/m1/s1	C30H48O5	488.69910	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O	JXSVIVRDWWRQRT-SVOQGVCWSA-N		chebi:35868		pmid	21309591;	;formula	C30H48O5;	;reaxys	5486579
chebi:95086				[3-anilino-4-[oxo-[4-(1-pyrrolidinyl)-1-piperidinyl]methyl]phenyl]-[4-(1-pyrrolidinyl)-1-piperidinyl]methanone		PQOOIERVZAXHBP-UHFFFAOYSA-N	529.717	C1CCN(C1)C2CCN(CC2)C(=O)C3=CC(=C(C=C3)C(=O)N4CCC(CC4)N5CCCC5)NC6=CC=CC=C6	C32H43N5O2	InChI=1S/C32H43N5O2/c38-31(36-20-12-27(13-21-36)34-16-4-5-17-34)25-10-11-29(30(24-25)33-26-8-2-1-3-9-26)32(39)37-22-14-28(15-23-37)35-18-6-7-19-35/h1-3,8-11,24,27-28,33H,4-7,12-23H2		chebi:22702		lincs	LSM-6338;	;formula	C32H43N5O2
chebi:32701				N-hydroxy-4-aminobiphenyl O-sulfate		265.28608	InChI=1S/C12H11NO4S/c14-18(15,16)17-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H,(H,14,15,16)	OS(=O)(=O)ONc1ccc(cc1)-c1ccccc1	N-(sulfooxy)-[1,1'-biphenyl]-4-amine	C12H11NO4S	MMVAWBIOMJBQHT-UHFFFAOYSA-N		chebi:38025		formula	C12H11NO4S
chebi:77048				pavine		InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3	rac-pavine	COc1cc2CC3NC(Cc4cc(OC)c(OC)cc34)c2cc1OC	(5RS,11RS)-2,3,8,9-tetramethoxy-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene	341.40090	rac-(5R,11R)-2,3,8,9-tetramethoxy-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene	C20H23NO4	(+-)-pavine	SRSPZLZVGPJHJH-UHFFFAOYSA-N	racemic pavine				wikipedia	Pavine_(molecule);	;reaxys	7495317	343994;	;formula	C20H23NO4;	;pmid	19624470
chebi:110052				N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		C23H34N2O6S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO	GOVSZGQIERTMRS-FVJLSDCUSA-N	466.593	InChI=1S/C23H34N2O6S/c1-16-12-25(17(2)14-26)32(28,29)22-10-9-19(18-7-5-6-8-18)11-20(22)31-21(16)13-24(3)23(27)15-30-4/h7,9-11,16-17,21,26H,5-6,8,12-15H2,1-4H3/t16-,17+,21-/m0/s1		chebi:35618		lincs	LSM-21479;	;formula	C23H34N2O6S
chebi:77441				1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride		1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride	Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C	InChI=1S/C18H28N2O.ClH/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H	324.88900	C18H29ClN2O	1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium chloride	SIEYLFHKZGLBNX-UHFFFAOYSA-N				formula	C18H29ClN2O
chebi:65732				decussatin		COc1cc(O)c2c(c1)oc1ccc(OC)c(OC)c1c2=O	VYRIGRQQKUZPEX-UHFFFAOYSA-N	InChI=1S/C16H14O6/c1-19-8-6-9(17)13-12(7-8)22-10-4-5-11(20-2)16(21-3)14(10)15(13)18/h4-7,17H,1-3H3	1-hydroxy-3,7,8-trimethoxyxanthone	C16H14O6	302.27880	8-hydroxy-1,2,6-trimethoxy-9H-xanthen-9-one		chebi:51149	chebi:35618		pmid	1133711	4472648	559754	16286309	931752;	;formula	C16H14O6;	;reaxys	316855
chebi:118060				1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(2-methoxyphenyl)urea		InChI=1S/C28H35N3O5/c1-35-25-10-6-5-9-23(25)29-28(34)30-24-12-11-22(36-26(24)19-32)18-27(33)31-15-13-21(14-16-31)17-20-7-3-2-4-8-20/h2-12,21-22,24,26,32H,13-19H2,1H3,(H2,29,30,34)/t22-,24-,26+/m1/s1	XNNPHUWWMNRDCG-NOOIUNMQSA-N	493.596	COC1=CC=CC=C1NC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	C28H35N3O5				lincs	LSM-29509;	;formula	C28H35N3O5
chebi:123039				2-[(1S,3S,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		InChI=1S/C29H30FN3O6/c1-37-24-9-5-2-6-17(24)15-31-27(35)14-19-13-21-20-12-18(10-11-25(20)39-28(21)26(16-34)38-19)32-29(36)33-23-8-4-3-7-22(23)30/h2-12,19,21,26,28,34H,13-16H2,1H3,(H,31,35)(H2,32,33,36)/t19-,21-,26-,28+/m0/s1	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	QPCDPRLGXJQWSH-LSQWXYBESA-N	C29H30FN3O6	535.565				lincs	LSM-34482;	;formula	C29H30FN3O6
chebi:95584				2-fluoro-N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3F)N=N2)[C@H](C)CO	JYOVEVCXPRGJRX-QKLQHJQFSA-N	C22H32FN5O5S	497.585	InChI=1S/C22H32FN5O5S/c1-16-11-28(17(2)14-29)22(30)9-6-10-27-12-18(24-25-27)15-33-20(16)13-26(3)34(31,32)21-8-5-4-7-19(21)23/h4-5,7-8,12,16-17,20,29H,6,9-11,13-15H2,1-3H3/t16-,17+,20-/m0/s1		chebi:24995		lincs	LSM-6963;	;formula	C22H32FN5O5S
chebi:109693				3-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxoethyl]amino]-5-ethoxy-1H-indole-2-carboxylic acid ethyl ester		InChI=1S/C22H29N3O6/c1-3-28-15-5-6-17-16(13-15)19(20(23-17)21(27)29-4-2)24-18(26)14-25-9-7-22(8-10-25)30-11-12-31-22/h5-6,13,23H,3-4,7-12,14H2,1-2H3,(H,24,26)	C22H29N3O6	ONLPJGMXXNUEHT-UHFFFAOYSA-N	431.483	CCOC1=CC2=C(C=C1)NC(=C2NC(=O)CN3CCC4(CC3)OCCO4)C(=O)OCC		chebi:46867		lincs	LSM-21121;	;formula	C22H29N3O6
chebi:92465				(2R)-2-cyclopentyl-2-hydroxy-N-[1-(4-methylpent-3-enyl)-4-piperidinyl]-2-phenylacetamide		384.556	CC(=CCCN1CCC(CC1)NC(=O)[C@@](C2CCCC2)(C3=CC=CC=C3)O)C	C24H36N2O2	YECZUVJTDYORCB-DEOSSOPVSA-N	InChI=1S/C24H36N2O2/c1-19(2)9-8-16-26-17-14-22(15-18-26)25-23(27)24(28,21-12-6-7-13-21)20-10-4-3-5-11-20/h3-5,9-11,21-22,28H,6-8,12-18H2,1-2H3,(H,25,27)/t24-/m0/s1		chebi:22160		lincs	LSM-2580;	;formula	C24H36N2O2
chebi:126635				LSM-38198		385.568	CCC1=CSC(=N1)N2[C@H]([C@H]([C@H]2CO)C3=CC=C(C=C3)C=CC)CNC(C)C	JGSPVHKLUFJULS-PWRODBHTSA-N	C22H31N3OS	InChI=1S/C22H31N3OS/c1-5-7-16-8-10-17(11-9-16)21-19(12-23-15(3)4)25(20(21)13-26)22-24-18(6-2)14-27-22/h5,7-11,14-15,19-21,23,26H,6,12-13H2,1-4H3/t19-,20+,21+/m0/s1				lincs	LSM-38198;	;formula	C22H31N3OS
chebi:62066				beta-D-GlcpNAc-(1->4)-alpha-D-Rhap		4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-6-deoxy-alpha-D-mannopyranose	beta-D-GlcNAc-(1->4)-alpha-D-Rha	4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-alpha-D-rhamnopyranose	C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	367.34900	InChI=1S/C14H25NO10/c1-4-12(10(20)11(21)13(22)23-4)25-14-7(15-5(2)17)9(19)8(18)6(3-16)24-14/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6-,7-,8-,9-,10-,11+,12-,13+,14+/m1/s1	C14H25NO10	AAXKQQFZVKGBOL-BJSAYXELSA-N	beta-D-GlcNAc-(1-4)-alpha-D-Rha				pmid	8932301;	;formula	C14H25NO10
chebi:76195				sapienoyl bioconjugate		sapienoyl-R	16:1(omega-10)-R	sapienoic acid bioconjugate	(6Z)-hexadecenoyl bioconjugate	(6Z)-hexadecenoic acid bioconjugate	C16H29OR	CCCCCCCCC\\C=C/CCCCC([*])=O	(6Z)-hexadecenoyl-R				formula	C16H29OR
chebi:49585				2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one		182.24388	2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one	HRYKZAKEAVZGJD-UHFFFAOYSA-N	InChI=1S/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)	C8H10N2OS	[H]n1c(nc2c(c1=O)C([H])([H])SC([H])([H])C2([H])[H])C([H])([H])[H]				lincs	LSM-4130;	;pdbechem	DRL;	;formula	C8H10N2OS
chebi:110256				N-[(1S,3S,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C28H32N2O5/c31-16-25-28-23(22-12-20(7-8-24(22)35-28)29-26(32)11-17-5-6-17)13-21(34-25)14-27(33)30-10-9-18-3-1-2-4-19(18)15-30/h1-4,7-8,12,17,21,23,25,28,31H,5-6,9-11,13-16H2,(H,29,32)/t21-,23+,25-,28-/m0/s1	C28H32N2O5	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)N5CCC6=CC=CC=C6C5	HDZKHFXEQLFVHO-JWVZEJEHSA-N	476.565				lincs	LSM-21705;	;formula	C28H32N2O5
chebi:92684				[4-methoxy-2-[2-[5-methoxy-2-(oxidoazaniumyl)phenyl]ethyl]phenyl]-oxidoazanium		InChI=1S/C16H20N2O4/c1-21-13-5-7-15(17-19)11(9-13)3-4-12-10-14(22-2)6-8-16(12)18-20/h5-10H,3-4,17-18H2,1-2H3	304.342	JOSCNAMHMRBCBM-UHFFFAOYSA-N	C16H20N2O4	COC1=CC(=C(C=C1)[NH2+][O-])CCC2=C(C=CC(=C2)OC)[NH2+][O-]				lincs	LSM-2861;	;formula	C16H20N2O4
chebi:74084				(6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA(4-)		(6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-coenzyme A(4-)	XZYNVQDKYRHKFG-QOJZHLSOSA-J	1104.04400	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(6Z,9Z,12Z,15Z,18Z)-tetracosa-6,9,12,15,18-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] diphosphate}	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA	InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1	C45H68N7O17P3S		chebi:77330		formula	C45H68N7O17P3S
chebi:1576				3-Methoxy-4-hydroxyphenylethyleneglycol		MHPG	C9H12O4	3-Methoxy-4-hydroxyphenylethyleneglycol	MOPEG	184.190	Hydroxymethoxyphenylglycol	4-Hydroxy-3-methoxy-beta-phenylglycol	1-(4-Hydroxy-3-methoxyphenyl)-1,2-ethanediol	Methoxyhydroxyphenylglycol	1-(4-hydroxy-3-methoxyphenyl)ethane-1,2-diol	4-Hydroxy-3-methoxyphenyl glycol	InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3	COc1cc(ccc1O)C(O)CO	FBWPWWWZWKPJFL-UHFFFAOYSA-N	3-Methoxy-4-hydroxyphenyl glycol	HMPG	4-Hydroxy-3-methoxy-b-phenylglycol	3-Methoxy-4-hydroxyphenethylene glycol		chebi:51683		wikipedia	MHPG;	;kegg	C05594;	;hmdb	HMDB01490;	;formula	C9H12O4;	;cas	534-82-7;	;pmid	16259647	15557528	9706478	1712114	2455302	9116178	1705463	9849813	7735466	2480613	115032	2416192	16288991	2426718	6085084	6198473	8884658	2026685	9732974	11958479
chebi:119517				2-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		InChI=1S/C29H29FN4O4/c1-19-16-34(20(2)18-35)29(37)24-14-22(9-8-21-10-12-31-13-11-21)15-32-27(24)38-26(19)17-33(3)28(36)23-6-4-5-7-25(23)30/h4-7,10-15,19-20,26,35H,16-18H2,1-3H3/t19-,20+,26-/m0/s1	WLIQRYRMKDXINK-UNVFRBQDSA-N	C29H29FN4O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO	516.564				lincs	LSM-30964;	;formula	C29H29FN4O4
chebi:120512				LSM-31955		C17H27N3O	CCN1CC2CCCC3(C1)C2=NC4(CCCCC4)NC3=O	289.416	ICFQVBLKMFUCBQ-UHFFFAOYSA-N	InChI=1S/C17H27N3O/c1-2-20-11-13-7-6-8-16(12-20)14(13)18-17(19-15(16)21)9-4-3-5-10-17/h13H,2-12H2,1H3,(H,19,21)				lincs	LSM-31955;	;formula	C17H27N3O
chebi:85313				beta-D-glucuronate		InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6+/m0/s1	C6H9O7	193.13200	O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O	beta-D-glucopyranuronate	beta-D-glucuronate	AEMOLEFTQBMNLQ-QIUUJYRFSA-M		chebi:58720		metacyc	CPD-12521;	;formula	C6H9O7;	;reaxys	5747266
chebi:1336				3'-Demethoxypiplartine		InChI=1S/C16H19NO4/c1-20-13-8-6-12(11-14(13)21-2)7-9-16(19)17-10-4-3-5-15(17)18/h6-9,11H,3-5,10H2,1-2H3/b9-7+	3'-Demethoxypiplartine	YQXUGVCMIWBNGS-VQHVLOKHSA-N	289.327	C16H19NO4	COc1ccc(\\C=C\\C(=O)N2CCCCC2=O)cc1OC		chebi:23247		cas	130263-10-4;	;kegg	C10444;	;knapsack	C00002732;	;formula	C16H19NO4
chebi:71698				phosphatidylethanolamine 28:1		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	PE 28:1	PE(28:1)	C33H64NO8P	phosphatidylethanolamine(28:1)		chebi:64612		formula	C33H64NO8P
chebi:94743				(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol		C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](CCC3=C)O)C	C27H44O2	JWUBBDSIWDLEOM-DLBXBJKMSA-N	InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/t20-,23+,24-,25+,27-/m1/s1	400.638				lincs	LSM-5841;	;formula	C27H44O2
chebi:57702				N-acetyl-L-phenylalaninate		CC(=O)N[C@@H](Cc1ccccc1)C([O-])=O	CBQJSKKFNMDLON-JTQLQIEISA-M	206.21790	InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/p-1/t10-/m0/s1	N-acetyl-L-phenylalanine	(2S)-2-acetamido-3-phenylpropanoate	N-acetyl-L-phenylalaninate	C11H12NO3		chebi:59874		beilstein	4189895;	;gmelin	331046;	;formula	C11H12NO3
chebi:100913				(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		XOJAHRJNCMVABE-GQIGUUNPSA-N	552.609	InChI=1S/C23H35F3N4O6S/c1-14(2)27-22(32)30-10-15(3)20(35-6)11-29(5)21(31)18-9-17(7-8-19(18)36-12-16(30)4)28-37(33,34)13-23(24,25)26/h7-9,14-16,20,28H,10-13H2,1-6H3,(H,27,32)/t15-,16+,20-/m1/s1	C23H35F3N4O6S	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C		chebi:24995		lincs	LSM-12287;	;formula	C23H35F3N4O6S
chebi:48062				trans-2-oxohept-3-enedioic acid		172.13542	OC(=O)CC\\C=C\\C(=O)C(O)=O	C7H8O5	InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/b3-1+	HYVSZVZMTYIHKF-HNQUOIGGSA-N	(3E)-2-oxohept-3-enedioic acid		chebi:48061		beilstein	7368374;	;formula	C7H8O5
chebi:27618		chebi:3571	chebi:23085		chalcone		beta-benzoylstyrene	Benzylideneacetophenone	Chalkon	208.25518	beta-phenylacrylophenone	1,3-Diphenyl-2-propen-1-one	DQFBYFPFKXHELB-UHFFFAOYSA-N	styryl phenyl ketone	1,3-diphenylprop-2-en-1-one	alpha-benzylideneacetophenone	C15H12O	Chalcone	[H]C(=C([H])c1ccccc1)C(=O)c1ccccc1	InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H		chebi:23086		wikipedia	Chalcone;	;beilstein	509985;	;kegg	C01484;	;formula	C15H12O;	;gmelin	29124;	;cas	94-41-7;	;pmid	24510324;	;reaxys	509985
chebi:119111				N-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide		C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC(=C(C=C2)Cl)Cl)CO)NC(=O)C3=CN=CC=C3	452.332	AQOAQYOOWGGKER-SNRMKQJTSA-N	C21H23Cl2N3O4	InChI=1S/C21H23Cl2N3O4/c22-16-5-3-13(8-17(16)23)10-25-20(28)9-15-4-6-18(19(12-27)30-15)26-21(29)14-2-1-7-24-11-14/h1-3,5,7-8,11,15,18-19,27H,4,6,9-10,12H2,(H,25,28)(H,26,29)/t15-,18-,19-/m0/s1				lincs	LSM-30560;	;formula	C21H23Cl2N3O4
chebi:16595		chebi:4276	chebi:19192	chebi:43249	chebi:12892	chebi:11363	chebi:12894		1D-myo-inositol 1,4,5-trisphosphate		IP3	InsP3	D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE	Inositol 1,4,5-trisphosphate	1D-myo-Inositol 1,4,5-trisphosphate	1,4,5-Insp3	C6H15O15P3	420.09560	InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1	1D-myo-inositol 1,4,5-tris(dihydrogen phosphate)	MMWCIQZXVOZEGG-XJTPDSDZSA-N	D-myo-Inositol 1,4,5-trisphosphate	O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O	Ins(1,4,5)P3		chebi:25450		beilstein	3658346;	;pdbechem	I3P;	;kegg	C01245;	;formula	C6H15O15P3;	;cas	85166-31-0;	;drugbank	DB03401;	;knapsack	C00007460
chebi:114802				2-[[4,6-bis(1-piperidinyl)-1,3,5-triazin-2-yl]thio]-1-phenylethanone		PUHDKEAOTZDBBZ-UHFFFAOYSA-N	397.539	C1CCN(CC1)C2=NC(=NC(=N2)SCC(=O)C3=CC=CC=C3)N4CCCCC4	C21H27N5OS	InChI=1S/C21H27N5OS/c27-18(17-10-4-1-5-11-17)16-28-21-23-19(25-12-6-2-7-13-25)22-20(24-21)26-14-8-3-9-15-26/h1,4-5,10-11H,2-3,6-9,12-16H2		chebi:76224		lincs	LSM-26264;	;formula	C21H27N5OS
chebi:80902				Shanzhiside		392.35520	C[C@]1(O)C[C@@H](O)[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(O)=O	YSIFYNVXJOGADM-KDYWOABDSA-N	InChI=1S/C16H24O11/c1-16(24)2-6(18)8-5(13(22)23)4-25-14(9(8)16)27-15-12(21)11(20)10(19)7(3-17)26-15/h4,6-12,14-15,17-21,24H,2-3H2,1H3,(H,22,23)/t6-,7-,8+,9-,10-,11+,12-,14+,15+,16+/m1/s1	C16H24O11				kegg	C17066;	;formula	C16H24O11
chebi:75785				jalapinolic acid		272.42350	(11S)-11-hydroxyhexadecanoic acid	CCCCC[C@H](O)CCCCCCCCCC(O)=O	(+)-Jalapinolic acid	C16H32O3	YNQGVRJFSHTULP-HNNXBMFYSA-N	InChI=1S/C16H32O3/c1-2-3-9-12-15(17)13-10-7-5-4-6-8-11-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m0/s1		chebi:72726		cas	502-75-0;	;reaxys	4246750;	;formula	C16H32O3;	;lipid_maps_instance	LMFA01050267
chebi:131336				(8E)-undeca-1,8-dien-5-yne-3,7-diol		OC(CC#CC(O)/C=C/CC)C=C	InChI=1S/C11H16O2/c1-3-5-7-11(13)9-6-8-10(12)4-2/h4-5,7,10-13H,2-3,8H2,1H3/b7-5+	180.244	(8E)-undeca-1,8-dien-5-yne-3,7-diol	C11H16O2	PGQGHRFGAAUNBD-FNORWQNLSA-N		chebi:73474	chebi:35681		formula	C11H16O2
chebi:100045				2-[(3S,6aS,8R,10aS)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide		460.519	COCCNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2S(=O)(=O)C3=CC=CC=C3F)O	ZIIKQONHXRNGRF-CIRFHOKZSA-N	C20H29FN2O7S	InChI=1S/C20H29FN2O7S/c1-28-9-8-22-20(25)10-15-6-7-17-18(30-15)13-29-12-14(24)11-23(17)31(26,27)19-5-3-2-4-16(19)21/h2-5,14-15,17-18,24H,6-13H2,1H3,(H,22,25)/t14-,15+,17-,18+/m0/s1		chebi:35358		lincs	LSM-11424;	;formula	C20H29FN2O7S
chebi:94180				2-(4-hydroxyanilino)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-thiazolone		C17H14N2O4S	COC1=C(C=CC(=C1)C=C2C(=O)N=C(S2)NC3=CC=C(C=C3)O)O	InChI=1S/C17H14N2O4S/c1-23-14-8-10(2-7-13(14)21)9-15-16(22)19-17(24-15)18-11-3-5-12(20)6-4-11/h2-9,20-21H,1H3,(H,18,19,22)	VRONASVIJLMDQP-UHFFFAOYSA-N	342.371		chebi:51683		lincs	LSM-4800;	;formula	C17H14N2O4S
chebi:41490				3-\{[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino\}phenol		[H]Oc1c([H])c([H])c([H])c(N([H])c2nc([H])c([H])c(n2)-c2sc(nc2C([H])([H])[H])C([H])([H])[H])c1[H]	3-{[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino}phenol	C15H14N4OS	298.36402	JJDRRZFRTKZLFT-UHFFFAOYSA-N	3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL	InChI=1S/C15H14N4OS/c1-9-14(21-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(20)8-11/h3-8,20H,1-2H3,(H,16,18,19)				pdbechem	CK5;	;formula	C15H14N4OS
chebi:51910				2-acyl-6-dimethylaminonaphthalene		C13H12NOR	198.24050	2-dimethylamino-6-acylnaphthalenes	6-dimethylamino-2-acylnaphthalene	CN(C)c1ccc2cc(ccc2c1)C([*])=O	2-dimethylamino-6-acylnaphthalene				formula	C13H12NOR
chebi:101824				2-[(2S,4aS,12aR)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide		389.446	WVVDCAKHEAPTNY-ZVZYQTTQSA-N	InChI=1S/C20H27N3O5/c1-4-21-19(25)10-14-6-7-16-18(28-14)11-27-17-8-5-13(22-12(2)24)9-15(17)20(26)23(16)3/h5,8-9,14,16,18H,4,6-7,10-11H2,1-3H3,(H,21,25)(H,22,24)/t14-,16-,18-/m0/s1	C20H27N3O5	CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)C)C(=O)N2C		chebi:22160		lincs	LSM-13186;	;formula	C20H27N3O5
chebi:76905				(13Z)-3-oxoicosenoyl-CoA		3-keto-(13Z)-eicosenoyl-coenzyme A	3-oxo-(13Z)-eicosenoyl-coenzyme A	3-keto-(13Z)-icosenoyl-coenzyme A	(13Z)-3-oxoeicosenoyl-coenzyme A	(13Z)-3-oxoicosenoyl-coenzyme A	(13Z)-3-ketoeicosenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(13Z)-3-oxoicos-13-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	1074.01700	3-keto-(13Z)-eicosenoyl-CoA	CCCCCC\\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	YOTWNHFOPMWWQA-VNNCJAHTSA-N	3-oxo-(13Z)-icosenoyl-CoA	(13Z)-3-ketoeicosenoyl-CoA	3-oxo-(13Z)-eicosenoyl-CoA	C41H70N7O18P3S	(13Z)-3-ketoicosenoyl-CoA	(13Z)-3-ketoicosenoyl-coenzyme A	(13Z)-3-oxoeicosenoyl-CoA	3-oxo-(13Z)-icosenoyl-coenzyme A	InChI=1S/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h9-10,27-28,30,34-36,40,52-53H,4-8,11-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b10-9-/t30-,34-,35-,36+,40-/m1/s1	3-keto-(13Z)-icosenoyl-CoA		chebi:15489	chebi:51006	chebi:33184	chebi:85348		formula	C41H70N7O18P3S
chebi:439819				L-alpha-phenylglycine		151.16260	ZGUNAGUHMKGQNY-ZETCQYMHSA-N	L-(+)-alpha-Phenylglycine	Phenylglycine	C8H9NO2	L-Phenylglycine	(alphaS)-alpha-aminobenzeneacetic acid	L-(+)-2-Phenylglycine	InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m0/s1	L-(+)-alpha-Aminophenylacetic acid	(2S)-amino(phenyl)acetic acid	N[C@H](C(O)=O)c1ccccc1		chebi:55484		cas	2935-35-5;	;beilstein	2208675;	;kegg	C18623;	;formula	C8H9NO2
chebi:97615				2-[(3S,6aR,8R,10aR)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-chlorophenyl)methyl]acetamide		C1C[C@@H]2[C@H](COC[C@H](CN2CC3=C(C=CC(=C3)F)F)O)O[C@H]1CC(=O)NCC4=CC=C(C=C4)Cl	InChI=1S/C25H29ClF2N2O4/c26-18-3-1-16(2-4-18)11-29-25(32)10-21-6-8-23-24(34-21)15-33-14-20(31)13-30(23)12-17-9-19(27)5-7-22(17)28/h1-5,7,9,20-21,23-24,31H,6,8,10-15H2,(H,29,32)/t20-,21+,23+,24-/m0/s1	C25H29ClF2N2O4	VYCGBAYEGCCJIH-SCDRESIJSA-N	494.959				lincs	LSM-8994;	;formula	C25H29ClF2N2O4
chebi:128228				(1R)-1'-[2-(dimethylamino)-1-oxoethyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		C24H35N5O4	CCCNC(=O)N1CC2(CN(C2)C(=O)CN(C)C)C3=C([C@@H]1CO)N(C4=C3C=CC(=C4)OC)C	InChI=1S/C24H35N5O4/c1-6-9-25-23(32)29-15-24(13-28(14-24)20(31)11-26(2)3)21-17-8-7-16(33-5)10-18(17)27(4)22(21)19(29)12-30/h7-8,10,19,30H,6,9,11-15H2,1-5H3,(H,25,32)/t19-/m0/s1	457.567	WSPIMEQWJCZEBF-IBGZPJMESA-N				lincs	LSM-39783;	;formula	C24H35N5O4
chebi:125874				[(1S)-1'-[(2,5-difluorophenyl)methyl]-7-methoxy-1-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		InChI=1S/C22H23F2N3O2/c1-29-15-3-4-16-18(7-15)26-21-19(9-28)25-10-22(20(16)21)11-27(12-22)8-13-6-14(23)2-5-17(13)24/h2-7,19,25-26,28H,8-12H2,1H3/t19-/m1/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@H](NCC34CN(C4)CC5=C(C=CC(=C5)F)F)CO	C22H23F2N3O2	ZBNDOCCMKSOYDY-LJQANCHMSA-N	399.435				lincs	LSM-37441;	;formula	C22H23F2N3O2
chebi:108665				1-cyclohexyl-3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CNC)[C@H](C)CO	HFFGMDRCIAVIES-YRNRMSPPSA-N	InChI=1S/C23H36N4O4/c1-15-13-27(16(2)14-28)22(29)18-10-7-11-19(21(18)31-20(15)12-24-3)26-23(30)25-17-8-5-4-6-9-17/h7,10-11,15-17,20,24,28H,4-6,8-9,12-14H2,1-3H3,(H2,25,26,30)/t15-,16+,20-/m0/s1	432.557	C23H36N4O4		chebi:35618		lincs	LSM-20064;	;formula	C23H36N4O4
chebi:46576				(3S)-3-hydroxypiperidin-2-one		C5H9NO2	InChI=1S/C5H9NO2/c7-4-2-1-3-6-5(4)8/h4,7H,1-3H2,(H,6,8)/t4-/m0/s1	(3S)-3-hydroxypiperidin-2-one	XYLOSE-DERIVED ISOFAGOMINE LACTAM	[H]O[C@]1([H])C(=O)N([H])C([H])([H])C([H])([H])C1([H])[H]	115.13050	RYKLZUPYJFFNRR-BYPYZUCNSA-N				pdbechem	XDL;	;formula	C5H9NO2
chebi:3440				carvacrol		1-Methyl-2-hydroxy-4-isopropylbenzene	2-Methyl-5-isopropylphenol	CC(C)c1ccc(C)c(O)c1	RECUKUPTGUEGMW-UHFFFAOYSA-N	2-Hydroxy-p-cymene	Carvacrol	2-methyl-5-(propan-2-yl)phenol	3-Isopropyl-6-methylphenol	C10H14O	5-Isopropyl-o-cresol	5-Isopropyl-2-methylphenol	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3	2-p-Cymenol	150.21760	2-Methyl-5-(1-methylethyl)phenol	1-Hydroxy-2-methyl-5-isopropylbenzene				wikipedia	Carvacrol;	;cas	499-75-2;	;kegg	C09840;	;formula	C10H14O;	;lipid_maps_instance	LMPR0102090017;	;beilstein	1860514;	;pmid	21879312	21938469	22308777	22183117	22273461	22328722	22305883	21544887	22139435	22002497	21815724	22129102	21447440	22289589;	;knapsack	C00000156
chebi:46785				tetraglyme		dimethoxytetraethylene glycol	ZUHZGEOKBKGPSW-UHFFFAOYSA-N	2,5,8,11,14-pentaoxapentadecane	C10H22O5	222.27870	bis[2-(2-methoxyethoxy)ethyl] ether	COCCOCCOCCOCCOC	Tetraglyme	tetraethylene glycol dimethyl ether	Glyme 5	InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3	CH3O[CH2CH2O]4CH3		chebi:46774		beilstein	1760005;	;cas	143-24-8;	;gmelin	103293;	;formula	C10H22O5
chebi:95612				LSM-6991		InChI=1S/C30H36N2O4S/c1-23-19-32(24(2)22-33)37(34,35)30-17-16-26(15-14-25-10-6-4-7-11-25)18-28(30)36-29(23)21-31(3)20-27-12-8-5-9-13-27/h4-18,23-24,29,33H,19-22H2,1-3H3/t23-,24-,29+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO	PPFWZCPDKUHMOP-CWHUZLPRSA-N	C30H36N2O4S	520.685				lincs	LSM-6991;	;formula	C30H36N2O4S
chebi:67227				beta-carotene 15,15'-epoxide		C40H56O	15,15'-dihydro-15,15'-epoxy-beta,beta-carotene	552.87200	CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C1OC1\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C	InChI=1S/C40H56O/c1-29(21-23-35-33(5)19-13-25-39(35,7)8)15-11-17-31(3)27-37-38(41-37)28-32(4)18-12-16-30(2)22-24-36-34(6)20-14-26-40(36,9)10/h11-12,15-18,21-24,27-28,37-38H,13-14,19-20,25-26H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,29-15+,30-16+,31-27+,32-28+	AULCUSCIZQQSMU-WDJSDFAOSA-N	beta-carotene 15,15' epoxide	15-Ebbct	15,15'-epoxy-beta-carotene	15,15'-epoxy-15,15'-dihydro-beta,beta-carotene	15,15'-epoxy-beta,beta-carotene		chebi:23043		cas	132541-62-9;	;reaxys	5892331;	;formula	C40H56O;	;metacyc	CPD-14386
chebi:28713		chebi:20729	chebi:2193		6-hydroxykaempferol		6-Hydroxykaempferol	InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)15-14(21)13(20)10-9(22-15)5-8(17)11(18)12(10)19/h1-5,16-19,21H	LFPHMXIOQBBTSS-UHFFFAOYSA-N	C15H10O7	6-hydroxykaempferol	Oc1ccc(cc1)-c1oc2cc(O)c(O)c(O)c2c(=O)c1O	302.236				cas	4324-55-4;	;kegg	C10068;	;knapsack	C00001051	C00024204;	;formula	C15H10O7
chebi:33804				gluconates				chebi:33760		
chebi:74206				N-hexacosanoyl-4-hydroxy-15-methylhexadecasphinganine		N-hexacosanoyl-4-hydroxy-15-methylhexadecahydrosphingosine	682.15520	N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]hexacosanamide	InChI=1S/C43H87NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-42(47)44-40(38-45)43(48)41(46)36-33-30-27-25-24-26-29-32-35-39(2)3/h39-41,43,45-46,48H,4-38H2,1-3H3,(H,44,47)/t40-,41+,43-/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	C43H87NO4	UKSSYBSYNZKTHJ-MUUZQFHDSA-N		chebi:71234		formula	C43H87NO4
chebi:107420				5,5-diethyl-2-(2-hydroxyethylamino)-1,6-dihydrobenzo[h]quinazolin-4-one		InChI=1S/C18H23N3O2/c1-3-18(4-2)11-12-7-5-6-8-13(12)15-14(18)16(23)21-17(20-15)19-9-10-22/h5-8,22H,3-4,9-11H2,1-2H3,(H2,19,20,21,23)	CCC1(CC2=CC=CC=C2C3=C1C(=O)N=C(N3)NCCO)CC	313.395	MBCNBIJDGYZRSY-UHFFFAOYSA-N	C18H23N3O2				lincs	LSM-18774;	;formula	C18H23N3O2
chebi:15435		chebi:26360	chebi:8593	chebi:14962	chebi:26359		protoporphyrinogen		InChI=1S/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)	568.70596	Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(CCC(O)=O)c5C)c(C=C)c4C)c(C=C)c3C	C34H40N4O4	7,12-diethenyl-3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,18-dipropanoic acid	Protoporphyrinogen IX	UHSGPDMIQQYNAX-UHFFFAOYSA-N				cas	7412-77-3;	;beilstein	1201533;	;kegg	C01079;	;knapsack	C00007371;	;formula	C34H40N4O4
chebi:106151				N-[[(4S,5S)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		594.653	JDSMWWFCTGPOGF-BNJCFXFUSA-N	C31H31FN2O7S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@H](C)CO	InChI=1S/C31H31FN2O7S/c1-20-16-34(21(2)18-35)42(37,38)30-13-9-22(8-10-23-6-4-5-7-25(23)32)14-28(30)41-29(20)17-33(3)31(36)24-11-12-26-27(15-24)40-19-39-26/h4-7,9,11-15,20-21,29,35H,16-19H2,1-3H3/t20-,21+,29+/m0/s1				lincs	LSM-17512;	;formula	C31H31FN2O7S
chebi:117482				2-[(1R,3R,4aR,9aS)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		COC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4	412.437	InChI=1S/C22H24N2O6/c1-28-20(26)11-15-10-17-16-9-14(24-22(27)23-13-5-3-2-4-6-13)7-8-18(16)30-21(17)19(12-25)29-15/h2-9,15,17,19,21,25H,10-12H2,1H3,(H2,23,24,27)/t15-,17-,19-,21+/m1/s1	C22H24N2O6	BVQWYDMOVFWUGX-WELBPKCISA-N				lincs	LSM-28931;	;formula	C22H24N2O6
chebi:31637				Fudosteine		Fudosteine	Cleanal (TN)	C6H13NO3S				cas	13189-98-5;	;kegg	D01845;	;formula	C6H13NO3S
chebi:89271				PG(18:1(11Z)/16:1(9Z))		746.993	GPG(18:1/16:1)	Phosphatidylglycerol(18:1/16:1)	PG(34:2)	C40H75O10P	Phosphatidylglycerol(34:2)	1-(11Z-Octadecenoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho-(1'-glycerol)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	1-Vaccenoyl-2-palmitoleoyl-sn-glycero-3-phosphoglycerol	PG(18:1/16:1)	Phosphatidylglycerol(18:1n7/16:1n7)	PG(18:1w7/16:1w7)	GPG(18:1n7/16:1n7)	InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13-16,37-38,41-42H,3-12,17-36H2,1-2H3,(H,45,46)/b15-13-,16-14-/t37-,38+/m0/s1	GPG(34:2)	PG(18:1n7/16:1n7)	Phosphatidylglycerol(18:1w7/16:1w7)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid	ICYKSOZJGJBBNU-GFJSAGKOSA-N	GPG(18:1w7/16:1w7)		chebi:17517		hmdb	HMDB10616;	;pmid	20671299;	;formula	C40H75O10P
chebi:62614				(S)-3-hydroxytetradecanoyl-CoA(4-)		(3S)-hydroxytetradecanoyl-CoA	OXBHKMHNDGRDCZ-STLSENOWSA-J	989.85700	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxytetradecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	C35H58N7O18P3S	InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t23-,24+,28+,29+,30-,34+/m0/s1	CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:83139		metacyc	CPD0-2171;	;formula	C35H58N7O18P3S
chebi:105650				N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-cyclopropyl-3-isoxazolecarboxamide		369.482	InChI=1S/C20H23N3O2S/c1-20(2,3)12-6-7-13-14(10-21)19(26-17(13)8-12)22-18(24)15-9-16(25-23-15)11-4-5-11/h9,11-12H,4-8H2,1-3H3,(H,22,24)	QHKHYYOCRLMJAA-UHFFFAOYSA-N	C20H23N3O2S	CC(C)(C)C1CCC2=C(C1)SC(=C2C#N)NC(=O)C3=NOC(=C3)C4CC4				lincs	LSM-17013;	;formula	C20H23N3O2S
chebi:95929				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C24H37N5O4/c1-18-13-28(19(2)16-30)24(31)6-5-11-29-21(12-25-26-29)17-33-23(18)15-27(3)14-20-7-9-22(32-4)10-8-20/h7-10,12,18-19,23,30H,5-6,11,13-17H2,1-4H3/t18-,19-,23+/m1/s1	VZSMXRDPAZDIAR-PWHSHALESA-N	459.583	C24H37N5O4	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)OC)[C@H](C)CO		chebi:24995		lincs	LSM-7308;	;formula	C24H37N5O4
chebi:9583				Thymyl acetate		192.255	CC(C)c1ccc(C)cc1OC(C)=O	C12H16O2	WFMIUXMJJBBOGJ-UHFFFAOYSA-N	Thymyl acetate	InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3				cas	528-79-0;	;kegg	C09909;	;knapsack	C00003065;	;formula	C12H16O2
chebi:39237				farnesene		C15H24				wikipedia	Farnesene;	;formula	C15H24
chebi:6553				lucenin-2		Lucenin-2	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1	C27H30O16	Luteolin 6,8-di-C-glucoside	ZLPSOQFIIQIIAX-VQVVXJKKSA-N	2-(3,4-dihydroxyphenyl)-6,8-bis(beta-D-glucopyranosyl)-5,7-dihydroxy-4H-chromen-4-one	610.51750	InChI=1S/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1				beilstein	1338702;	;kegg	C10102;	;formula	C27H30O16;	;lipid_maps_instance	LMPK12110500;	;cas	29428-58-8;	;reaxys	1338702;	;knapsack	C00006231;	;pmid	12591270	21111038	20184017	1484895	14667061
chebi:80071				Cyanopeptolin S		926.04500	InChI=1S/C40H63N9O14S/c1-7-21(3)30-39(58)63-23(5)31(47-35(54)28(50)20-62-64(59,60)61)36(55)44-25(15-12-18-43-40(41)42)33(52)45-26-16-17-29(51)49(37(26)56)32(22(4)8-2)38(57)48(6)27(34(53)46-30)19-24-13-10-9-11-14-24/h9-11,13-14,21-23,25-32,50-51H,7-8,12,15-20H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)	C40H63N9O14S	CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)CC)N2C(O)CCC(NC(=O)C(CCCNC(N)=N)NC(=O)C(NC(=O)C(O)COS(O)(=O)=O)C(C)OC1=O)C2=O	LQLBUPVHKUILGJ-UHFFFAOYSA-N		chebi:35213		kegg	C15743;	;formula	C40H63N9O14S
chebi:93183				2,6-difluoro-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide		InChI=1S/C16H9F8NO2/c17-10-2-1-3-11(18)12(10)13(26)25-9-6-4-8(5-7-9)14(27,15(19,20)21)16(22,23)24/h1-7,27H,(H,25,26)	FRZOLKRUNAZTSG-UHFFFAOYSA-N	399.236	C1=CC(=C(C(=C1)F)C(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)F	C16H9F8NO2		chebi:22702		lincs	LSM-3507;	;formula	C16H9F8NO2
chebi:1456				3-aminopropane-1,2-diol		C3H9NO2	3-Aminopropane-1,2-diol	91.109	KQIGMPWTAHJUMN-VKHMYHEASA-N	InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2/t3-/m0/s1	NC[C@H](O)CO		chebi:22478		kegg	C06057;	;formula	C3H9NO2
chebi:107569				N-(4-fluorophenyl)-2,1,3-benzothiadiazole-5-carboxamide		C13H8FN3OS	C1=CC(=CC=C1NC(=O)C2=CC3=NSN=C3C=C2)F	OHLIGSGFQSXILN-UHFFFAOYSA-N	InChI=1S/C13H8FN3OS/c14-9-2-4-10(5-3-9)15-13(18)8-1-6-11-12(7-8)17-19-16-11/h1-7H,(H,15,18)	273.287				lincs	LSM-18925;	;formula	C13H8FN3OS
chebi:86181				1-octadecanoyl-2-[(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl]-sn-glycero-3-phosphocholine		1-Stearoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine	(2R)-2-{[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy}-3-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(18:0/20:5(5Z,8Z,11Z,14Z,17Z))	780.06580	Phosphatidylcholine(18:0/20:5w3)	GPCho(18:0/20:5n3)	InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23,25,29,31,42H,6-7,9,11-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/b10-8-,16-14-,21-20-,25-23-,31-29-/t42-/m1/s1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	GPCho(18:0/20:5w3)	PC(18:0/20:5w3)	PC(18:0/20:5n3)	C44H78NO8P	KLTHQSWIRFFBRI-CPFPVJFHSA-N	Phosphatidylcholine(18:0/20:5n3)		chebi:64525		hmdb	HMDB08050;	;formula	C44H78NO8P;	;lipid_maps_instance	LMGP01010805
chebi:32059				Promethazine teoclate		Promethazine teoclate	C17H20N2S.C7H7ClN4O2	Avomine (TN)				cas	17693-51-5;	;kegg	D01242;	;formula	C17H20N2S.C7H7ClN4O2
chebi:130805				1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C38H46F6N4O5/c1-24-20-48(25(2)23-49)35(50)32-19-31(46-36(51)45-30-14-12-29(13-15-30)38(42,43)44)16-17-33(32)53-26(3)7-5-6-18-52-34(24)22-47(4)21-27-8-10-28(11-9-27)37(39,40)41/h8-17,19,24-26,34,49H,5-7,18,20-23H2,1-4H3,(H2,45,46,51)/t24-,25-,26+,34-/m1/s1	C38H46F6N4O5	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	CZGXFYZCYNDJOB-YUKNNVIKSA-N	752.787		chebi:24995		lincs	LSM-42354;	;formula	C38H46F6N4O5
chebi:2984				Bakkenolide A		InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3/t10-,12+,14+,15+/m0/s1	C15H22O2	234.335	C[C@H]1CCC[C@@H]2C[C@@]3(C[C@]12C)C(=C)COC3=O	Bakkenolide A	OVXAYHNZXBOVPV-QMGNLALYSA-N				cas	19906-72-0;	;kegg	C09350;	;knapsack	C00003225;	;formula	C15H22O2
chebi:4728		chebi:681819		dyphylline		(+-)-7-(2,3-dihydroxypropyl)theophylline	Cn1c2ncn(CC(O)CO)c2c(=O)n(C)c1=O	(+-)-diprophylline	C10H14N4O4	254.24260	(1,2-dihydroxy-3-propyl)thiophyllin	KSCFJBIXMNOVSH-UHFFFAOYSA-N	InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3	diprophyllinum	(+-)-dyphylline	diprophylline	Dihydroxypropyl theopylin	Diprophylline	7-(2,3-dihydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione	7-(beta,gamma-dihydroxypropyl)theophylline	diprofilina	Dyphylline	7-(2,3-dihydroxypropyl)-1,3-dimethylxanthine	7-(2,3-dihydroxypropyl)theophylline	7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione	1,3-dimethyl-7-(2,3-dihydroxypropyl)xanthine				wikipedia	Dyphylline;	;lincs	LSM-4299;	;kegg	D00691	C07819;	;formula	C10H14N4O4	254.24260;	;beilstein	284563;	;patent	US2575344;	;knapsack	C00030143;	;pmid	2886621	3361424;	;cas	479-18-5;	;hmdb	HMDB14789;	;drugbank	DB00651;	;reaxys	284563
chebi:111241				2-(2-furanyl)-4-[[5-[3-(trifluoromethyl)phenyl]-2-furanyl]methylidene]-5-oxazolone		C19H10F3NO4	373.283	C1=CC(=CC(=C1)C(F)(F)F)C2=CC=C(O2)C=C3C(=O)OC(=N3)C4=CC=CO4	InChI=1S/C19H10F3NO4/c20-19(21,22)12-4-1-3-11(9-12)15-7-6-13(26-15)10-14-18(24)27-17(23-14)16-5-2-8-25-16/h1-10H	ZNSQBTBEQOALTN-UHFFFAOYSA-N				lincs	LSM-22697;	;formula	C19H10F3NO4
chebi:61285				wogonin 7-O-beta-D-glucuronate		wogonin 7-O-beta-D-glucuronate	C22H19O11	COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc(O)c2c1oc(cc2=O)-c1ccccc1	459.37970	5-hydroxy-8-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronate	5,7-dihydroxy-8-methoxyflavone 7-O-beta-D-glucuronate	LNOHXHDWGCMVCO-NTKSAMNMSA-M	InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/p-1/t15-,16-,17+,20-,22+/m0/s1		chebi:63551	chebi:35757		pmid	10724177;	;formula	C22H19O11
chebi:30533				tribromoargentate(2-)		[AgBr3](2-)	AgBr3	tribromidoargentate(2-)	SERILNMZFUWYLC-UHFFFAOYSA-K	InChI=1S/Ag.3BrH/h;3*1H/q+1;;;/p-3	Br[Ag--](Br)Br	AgBr3(2-)	347.58020	tribromidoargentate(I)				gmelin	164286;	;molbase	918;	;formula	AgBr3
chebi:41525				4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine		4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine	MEZFDQUDLQCVNX-UHFFFAOYSA-N	4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE	350.36259	InChI=1S/C16H13F3N4S/c1-9-14(24-10(2)21-9)13-7-8-20-15(23-13)22-12-5-3-11(4-6-12)16(17,18)19/h3-8H,1-2H3,(H,20,22,23)	C16H13F3N4S	[H]N(c1nc([H])c([H])c(n1)-c1sc(nc1C([H])([H])[H])C([H])([H])[H])c1c([H])c([H])c(c([H])c1[H])C(F)(F)F				pdbechem	CK4;	;formula	C16H13F3N4S
chebi:81501				1,2,3,7,8-Pentachlorodibenzodioxin		1,2,3,7,8-PeCDD	FSPZPQQWDODWAU-UHFFFAOYSA-N	Clc1cc2Oc3cc(Cl)c(Cl)c(Cl)c3Oc2cc1Cl	1,2,3,7,8-Pentachlorodibenzo-p-dioxin	PCDD 54	InChI=1S/C12H3Cl5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H	C12H3Cl5O2	356.41600				cas	40321-76-4;	;kegg	C18099;	;formula	C12H3Cl5O2
chebi:131239				N-[[1-(2-phenoxyethyl)-2-benzimidazolyl]methyl]aniline		343.422	InChI=1S/C22H21N3O/c1-3-9-18(10-4-1)23-17-22-24-20-13-7-8-14-21(20)25(22)15-16-26-19-11-5-2-6-12-19/h1-14,23H,15-17H2	C22H21N3O	C1=CC=C(C=C1)NCC2=NC3=CC=CC=C3N2CCOC4=CC=CC=C4	RRWNGHNOEYOFFB-UHFFFAOYSA-N				lincs	LSM-17047;	;formula	C22H21N3O
chebi:8937				S-(PGA1)-glutathione		C30H49N3O10S	InChI=1S/C30H49N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-23,25,34H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b13-12+/t19-,20?,21+,22-,23-,25?/m0/s1	S-(PGA1)-glutathione	643.791	CCCCC[C@H](O)\\C=C\\[C@H]1C(CC(=O)C1CCCCCCC(O)=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	HXBAELAEMDXAJM-OTMUHFDOSA-N		chebi:16670		kegg	C11304;	;formula	C30H49N3O10S
chebi:35336				lycophyll		568.87144	C\\C(CO)=C/CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CO	C40H56O2	psi,psi-carotene-1,1'-diol	InChI=1S/C40H56O2/c1-33(19-11-21-35(3)23-13-25-37(5)27-15-29-39(7)31-41)17-9-10-18-34(2)20-12-22-36(4)24-14-26-38(6)28-16-30-40(8)32-42/h9-14,17-26,29-30,41-42H,15-16,27-28,31-32H2,1-8H3/b10-9+,19-11+,20-12+,23-13+,24-14+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+	JEVVKJMRZMXFBT-CCHFXWJWSA-N				beilstein	2423142;	;formula	C40H56O2
chebi:120881				6-fluoro-N-phenyl-1,3-benzothiazol-2-amine		244.289	C1=CC=C(C=C1)NC2=NC3=C(S2)C=C(C=C3)F	C13H9FN2S	LPCVVVLTUPKXIU-UHFFFAOYSA-N	InChI=1S/C13H9FN2S/c14-9-6-7-11-12(8-9)17-13(16-11)15-10-4-2-1-3-5-10/h1-8H,(H,15,16)				lincs	LSM-32324;	;formula	C13H9FN2S
chebi:114044				N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide		490.614	JVFXTLNLNPGAHH-IEGUWTFLSA-N	CCC(=O)N(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=C(C=C3)OC)[C@@H](C)CO)C	C25H34N2O6S	InChI=1S/C25H34N2O6S/c1-6-25(29)26(4)15-23-17(2)14-27(18(3)16-28)34(30,31)24-12-9-20(13-22(24)33-23)19-7-10-21(32-5)11-8-19/h7-13,17-18,23,28H,6,14-16H2,1-5H3/t17-,18+,23-/m1/s1		chebi:51683		lincs	LSM-25476;	;formula	C25H34N2O6S
chebi:8070				phenobarbital sodium		[Na+].CCC1(C(=O)NC([O-])=NC1=O)c1ccccc1	sodium 5-ethyl-4,6-dioxo-5-phenyl-1,4,5,6-tetrahydropyrimidin-2-olate	Sodium phenobarbital	Sodium luminal	Luminal sodium	C12H11N2NaO3	5-Ethyl-5-phenylbarbituric acid sodium salt	Phenyl-aethyl-barbitursaeure natrium	phenobarbital sodique	phenobarbitalum natricum	phenobarbital sodium	Phenobarbital sodium salt	254.21710	WRLGYAWRGXKSKG-UHFFFAOYSA-M	Sodium phenobarbitone	Sodium phenylethylbarbiturate	Sodium phenobarbiturate	Sodium phenylethylmalonylurea	InChI=1S/C12H12N2O3.Na/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);/q;+1/p-1	Sodium 5-ethyl-5-phenylbarbiturate	C12H11N2O3.Na				cas	57-30-7;	;beilstein	3802044;	;kegg	D00701;	;pmid	7145596	11994495	3780232	12569987	17342914	3416937	3705183	6142138;	;formula	C12H11N2O3.Na	C12H11N2NaO3
chebi:77774				SCH-351591		8-methoxy-2-trifluoromethylquinoline-5-carboxylic acid (3,5-dichloro-1-oxypyridin-4-yl)amide	N-(3,5-dichloro-1-oxido-4-pyridinyl)-8-methoxy-2-(trifluoromethyl)-5-quinoline carboxamide	N-(3,5-dichloro-1-oxidopyridin-4-yl)-8-methoxy-2-(trifluoromethyl)quinoline-5-carboxamide	SCH351591	RUOGJYKOQBFJIG-UHFFFAOYSA-N	C17H10Cl2F3N3O3	COc1ccc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(nc12)C(F)(F)F	Sch-351591	Sch 351591	432.18100	InChI=1S/C17H10Cl2F3N3O3/c1-28-12-4-2-9(8-3-5-13(17(20,21)22)23-14(8)12)16(26)24-15-10(18)6-25(27)7-11(15)19/h2-7H,1H3,(H,24,26)		chebi:35618	chebi:29347		cas	444659-43-2;	;patent	NZ528621;	;pmid	20460440	15498513	12039576	15204971	20585143	12065709	18776166	18776163;	;formula	C17H10Cl2F3N3O3;	;reaxys	9159062
chebi:91794				2-[4-[[5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid		XSQDEOJNULNBPG-UHFFFAOYSA-N	CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)Cl)C(=O)C(=CC4=CC=C(C=C4)OCC(=O)O)S2)C	512.964	C25H21ClN2O6S	InChI=1S/C25H21ClN2O6S/c1-3-33-24(32)21-14(2)27-25-28(22(21)16-6-8-17(26)9-7-16)23(31)19(35-25)12-15-4-10-18(11-5-15)34-13-20(29)30/h4-12,22H,3,13H2,1-2H3,(H,29,30)		chebi:25384		lincs	LSM-1691;	;formula	C25H21ClN2O6S
chebi:91843				1-(3-fluoro-4,5-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol		CC(C)NCC(C1=CC(=C(C(=C1)F)OC)OC)O	KCPLVYSMWBXVEW-UHFFFAOYSA-N	InChI=1S/C13H20FNO3/c1-8(2)15-7-11(16)9-5-10(14)13(18-4)12(6-9)17-3/h5-6,8,11,15-16H,7H2,1-4H3	C13H20FNO3	257.302		chebi:51681		lincs	LSM-1762;	;formula	C13H20FNO3
chebi:59993				alpha-D-paratopyranose		3,6-dideoxy-alpha-D-ribo-hexopyranose	alpha-paratopyranose	KYPWIZMAJMNPMJ-MOJAZDJTSA-N	C[C@H]1O[C@H](O)[C@H](O)C[C@@H]1O	C6H12O4	148.15710	InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6+/m1/s1		chebi:63335		pmid	84796;	;formula	C6H12O4
chebi:68903				rac-1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroacetate		441.39770	[O-]C(=O)C(F)(F)F.COc1cc2CC[N+](C)(C)C3Cc4cc(O)c(O)cc4-c(c1O)c23	InChI=1S/C19H21NO4.C2HF3O2/c1-20(2)5-4-10-8-16(24-3)19(23)18-12-9-15(22)14(21)7-11(12)6-13(20)17(10)18;3-2(4,5)1(6)7/h7-9,13H,4-6H2,1-3H3,(H2-,21,22,23);(H,6,7)	VFLFCPDJEDTJAC-UHFFFAOYSA-N	C21H22F3NO6				pmid	22040053;	;formula	C21H22F3NO6
chebi:61586				S-(hydroxymethyl)mycothiol		CC(=O)N[C@@H](CSCO)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	QHDGYCVBKYWETJ-QFVXKRNMSA-N	516.51700	C18H32N2O13S	S-(hydroxymethyl)mycothiol	(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-{[N-acetyl-S-(hydroxymethyl)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranoside	1-O-(2-{[N-acetyl-S-(hydroxymethyl)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol	InChI=1S/C18H32N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h6-16,18,21-22,24-30H,2-4H2,1H3,(H,19,23)(H,20,31)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1		chebi:37449		kegg	C18235;	;metacyc	S-HYDROXYMETHYLMYCOTHIOL;	;formula	C18H32N2O13S
chebi:103662				4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C32H55N5O6	InChI=1S/C32H55N5O6/c1-22(2)33-32(41)36(8)20-29-23(3)19-37(24(4)21-38)31(40)27-18-26(34-30(39)13-11-16-35(6)7)14-15-28(27)43-25(5)12-9-10-17-42-29/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H,33,41)(H,34,39)/t23-,24+,25-,29+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	605.810	SUHZFPHQAJGSMY-APSVEGKFSA-N		chebi:24995		lincs	LSM-15006;	;formula	C32H55N5O6
chebi:22193				acetyl-L-lysine				chebi:21545		formula	
chebi:49916		chebi:49914	chebi:30955		1,3,5-trichlorobenzene		1,3,5-Trichlorbenzol	s-trichlorobenzene	sym-trichlorobenzene	XKEFYDZQGKAQCN-UHFFFAOYSA-N	181.44612	C6H3Cl3	InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H	Clc1cc(Cl)cc(Cl)c1	1,3,5-TRICHLORO-BENZENE	1,3,5-trichlorobenzene		chebi:27096		wikipedia	1\,3\,5-Trichlorobenzene;	;cas	108-70-3;	;pdbechem	TCZ;	;gmelin	601358;	;formula	C6H3Cl3	181.44612;	;beilstein	1635233;	;drugbank	DB03836;	;reaxys	1635233;	;pmid	18442064
chebi:27879		chebi:20742	chebi:2217		6-methylpretetramide		6-methylpretetramide	C20H15NO6	WBDQDVXPSGTJAV-UHFFFAOYSA-N	365.337	6-Methylpretetramide	InChI=1S/C20H15NO6/c1-7-9-3-2-4-11(22)14(9)19(26)15-10(7)5-8-6-12(23)16(20(21)27)18(25)13(8)17(15)24/h2-6,22-26H,1H3,(H2,21,27)	Cc1c2cccc(O)c2c(O)c2c(O)c3c(O)c(C(N)=O)c(O)cc3cc12		chebi:25333		kegg	C06629;	;formula	C20H15NO6
chebi:81876				1-OH-Nogalamycinone		414.36220	InChI=1S/C21H18O9/c1-21(29)6-11(24)12-7(16(21)20(28)30-2)5-8-13(18(12)26)19(27)15-10(23)4-3-9(22)14(15)17(8)25/h3-5,11,16,22-24,26,29H,6H2,1-2H3/t11-,16-,21-/m0/s1	ZBSRQGXAWDQXFX-VQDICGIKSA-N	COC(=O)[C@@H]1c2cc3C(=O)c4c(O)ccc(O)c4C(=O)c3c(O)c2[C@@H](O)C[C@]1(C)O	C21H18O9		chebi:25830		kegg	C18632;	;formula	C21H18O9
chebi:6079				Jacareubin		InChI=1S/C18H14O6/c1-18(2)6-5-8-11(24-18)7-12-13(14(8)20)15(21)9-3-4-10(19)16(22)17(9)23-12/h3-7,19-20,22H,1-2H3	326.301	UCLUVPCGXYTYEK-UHFFFAOYSA-N	Jacareubin	CC1(C)Oc2cc3oc4c(O)c(O)ccc4c(=O)c3c(O)c2C=C1	C18H14O6		chebi:71238		cas	3811-29-8;	;kegg	C10074;	;knapsack	C00002959;	;formula	C18H14O6
chebi:117920				2-[(2R,3S,6S)-3-[[(2-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-phenylphenyl)methyl]acetamide		489.539	CHMWYEVRTWMFCL-RZFJZAQRSA-N	C1=CC=C(C=C1)C2=CC=C(C=C2)CNC(=O)C[C@H]3C=C[C@@H]([C@@H](O3)CO)NC(=O)NC4=CC=CC=C4F	InChI=1S/C28H28FN3O4/c29-23-8-4-5-9-24(23)31-28(35)32-25-15-14-22(36-26(25)18-33)16-27(34)30-17-19-10-12-21(13-11-19)20-6-2-1-3-7-20/h1-15,22,25-26,33H,16-18H2,(H,30,34)(H2,31,32,35)/t22-,25+,26+/m1/s1	C28H28FN3O4				lincs	LSM-29369;	;formula	C28H28FN3O4
chebi:86773				lignin cw compound-21		378.13146766399996	COC=1C=CC=C(C1OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)=O)OC	NBLOHVOLKDDZFT-UHFFFAOYSA-N	InChI=1S/C19H22O8/c1-23-12-6-5-7-13(24-2)19(12)27-16(10-20)17(21)11-8-14(25-3)18(22)15(9-11)26-4/h5-9,16,20,22H,10H2,1-4H3	C19H22O8		chebi:76224		formula	C19H22O8
chebi:98815				LSM-10194		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CSC=C4)[C@@H](C)CO	C27H32N2O5S2	InChI=1S/C27H32N2O5S2/c1-19-14-29(20(2)16-30)27(31)25-11-7-6-10-24(25)23-9-5-4-8-21(23)17-34-26(19)15-28(3)36(32,33)22-12-13-35-18-22/h4-13,18-20,26,30H,14-17H2,1-3H3/t19-,20+,26+/m1/s1	ROXJHZXKWGUYER-GOHWNWGWSA-N	528.687				lincs	LSM-10194;	;formula	C27H32N2O5S2
chebi:114565				6-(1,3-benzoxazol-2-yl)-1,3-benzothiazol-2-amine		267.307	InChI=1S/C14H9N3OS/c15-14-17-10-6-5-8(7-12(10)19-14)13-16-9-3-1-2-4-11(9)18-13/h1-7H,(H2,15,17)	C1=CC=C2C(=C1)N=C(O2)C3=CC4=C(C=C3)N=C(S4)N	C14H9N3OS	MDRFRNBHBAVMDP-UHFFFAOYSA-N				lincs	LSM-26026;	;formula	C14H9N3OS
chebi:68170				(-)-(8R,8'S)-3,3',4-trimethoxy-4'-hydroxylignan		344.44460	C21H28O4	COc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(O)c(OC)c2)cc1OC	NNYAKQAKXHZMKI-LSDHHAIUSA-N	InChI=1S/C21H28O4/c1-14(10-16-6-8-18(22)20(12-16)24-4)15(2)11-17-7-9-19(23-3)21(13-17)25-5/h6-9,12-15,22H,10-11H2,1-5H3/t14-,15+/m0/s1	4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol		chebi:25235		pmid	21627109;	;formula	C21H28O4;	;reaxys	7384710
chebi:109082				2-[[2-(1-adamantyl)-2-oxoethyl]thio]-6-amino-4-(4-chlorophenyl)pyridine-3,5-dicarbonitrile		C1C2CC3(CC1CC(C3)C2)C(=O)CSC4=C(C(=C(C(=N4)N)C#N)C5=CC=C(C=C5)Cl)C#N	InChI=1S/C25H23ClN4OS/c26-18-3-1-17(2-4-18)22-19(11-27)23(29)30-24(20(22)12-28)32-13-21(31)25-8-14-5-15(9-25)7-16(6-14)10-25/h1-4,14-16H,5-10,13H2,(H2,29,30)	462.996	YSPNDOLGAADMRD-UHFFFAOYSA-N	C25H23ClN4OS				lincs	LSM-20480;	;formula	C25H23ClN4OS
chebi:91657				2-(3-chloro-N-(2-chloro-1-oxoethyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide		COC1=C(C=C(C=C1)N(C(C2=CC=CS2)C(=O)NCCC3=CC=CC=C3)C(=O)CCl)Cl	UNVKYJSNMVDZJE-UHFFFAOYSA-N	477.405	InChI=1S/C23H22Cl2N2O3S/c1-30-19-10-9-17(14-18(19)25)27(21(28)15-24)22(20-8-5-13-31-20)23(29)26-12-11-16-6-3-2-4-7-16/h2-10,13-14,22H,11-12,15H2,1H3,(H,26,29)	C23H22Cl2N2O3S				lincs	LSM-1493;	;formula	C23H22Cl2N2O3S
chebi:77698				oxiconazole(1+)		QRJJEGAJXVEBNE-HKOYGPOVSA-O	C18H14Cl4N3O	Clc1ccc(CO\\N=C(/Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1	1-[(2Z)-2-{[(2,4-dichlorobenzyl)oxy]imino}-2-(2,4-dichlorophenyl)ethyl]-1H-imidazol-3-ium	430.13500	InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/p+1/b24-18+				formula	C18H14Cl4N3O
chebi:26092				phthalate		phthalates		chebi:28965		formula	
chebi:59263				(S)-bethanechol chloride		196.67500	(+)-carbamoyl-beta-methylcholine chloride	(S)-2-((aminocarbonyl)oxy)-N,N,N-trimethyl-1-propanaminium chloride	[Cl-].C[C@@H](C[N+](C)(C)C)OC(N)=O	C7H17ClN2O2	(S)-(+)-carbamoyl-beta-methylcholine chloride	InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H/t6-;/m0./s1	XXRMYXBSBOVVBH-RGMNGODLSA-N	(S)-carbamoyl-beta-methylcholine chloride	(2S)-2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium chloride		chebi:3085		drugbank	DB01019;	;formula	C7H17ClN2O2
chebi:3875				coprine		L-coprine	N-(1-hydroxycyclopropyl)-L-glutamine	N[C@@H](CCC(=O)NC1(O)CC1)C(O)=O	InChI=1S/C8H14N2O4/c9-5(7(12)13)1-2-6(11)10-8(14)3-4-8/h5,14H,1-4,9H2,(H,10,11)(H,12,13)/t5-/m0/s1	OEEZRBUCLFMTLD-YFKPBYRVSA-N	N(5)-(1-hydroxycyclopropyl)-L-glutamine	202.20780	C8H14N2O4	(2S)-2,5-diamino-5-oxopentanoic acid		chebi:35735	chebi:83822		kegg	C08271;	;hmdb	HMDB34266;	;formula	C8H14N2O4;	;cas	58919-61-2;	;pmid	577107	1241098	1553385	350009	2474765	7159468	473235	558210	7097272;	;knapsack	C00001349;	;reaxys	2053887
chebi:52663				Alexa Fluor 488 meta-isomer		[Li+].[Li+].Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O	dilithium 5-carboxy-2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzoate	546.33900	InChI=1S/C21H14N2O11S2.2Li/c22-13-5-3-10-15(9-2-1-8(20(24)25)7-12(9)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30;;/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33);;/q;2*+1/p-2	C21H12Li2N2O11S2	DLDZEZAAVSPZBP-UHFFFAOYSA-L		chebi:52661		formula	C21H12Li2N2O11S2
chebi:122232				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		DRBUEWBLJCFPHK-GRGSLBFTSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3CCC3	372.459	InChI=1S/C21H28N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,10-11,14,16-19,24H,5,8-9,12-13H2,1H3,(H,22,25)(H,23,26)/t14-,17+,18+,19-/m1/s1	C21H28N2O4				lincs	LSM-33675;	;formula	C21H28N2O4
chebi:123230				1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-3-pyrazolyl]urea		BJWCFFZTMUBHLH-UHFFFAOYSA-N	CN1C(=C(C(=N1)C(F)(F)F)C2=CC=C(C=C2)F)NC(=O)NC3=CC=C(C=C3)F	C18H13F5N4O	396.315	InChI=1S/C18H13F5N4O/c1-27-16(25-17(28)24-13-8-6-12(20)7-9-13)14(15(26-27)18(21,22)23)10-2-4-11(19)5-3-10/h2-9H,1H3,(H2,24,25,28)				lincs	LSM-34672;	;formula	C18H13F5N4O
chebi:24734				hydroxyphenylalanine		hydroxyphenylalanines		chebi:24662		formula	
chebi:62487				dCpdG		Deoxycytosine phosphate deoxyguanosine	Nc1ccn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](CO)O2)c(=O)n1	OBCJQWSXSLYWHI-WKSZEZMPSA-N	2'-deoxycytidylyl-(3'->5')-2'-deoxyguanosine	InChI=1S/C19H25N8O10P/c20-12-1-2-26(19(31)23-12)14-4-9(10(5-28)35-14)37-38(32,33)34-6-11-8(29)3-13(36-11)27-7-22-15-16(27)24-18(21)25-17(15)30/h1-2,7-11,13-14,28-29H,3-6H2,(H,32,33)(H2,20,23,31)(H3,21,24,25,30)/t8-,9-,10+,11+,13+,14+/m0/s1	C19H25N8O10P	556.42320	2'-deoxycytidylyl-(3'-5')-2'-deoxyguanosine	Deoxycytidylyl-(3'-5')-deoxyguanosine		chebi:48637		cas	15178-66-2;	;pmid	15146423	6640786	7104322	4006057	6208188	6856457	20349466	18282011	6443880	6690723;	;formula	C19H25N8O10P;	;reaxys	1236248
chebi:130733				1-[[(3S,9R,10S)-16-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		IOKLDKVGVLLSQI-PKWXPSSRSA-N	655.783	InChI=1S/C34H49N5O8/c1-21(2)35-34(43)38(6)18-31-22(3)17-39(23(4)19-40)32(41)27-15-25(10-12-28(27)47-24(5)9-7-8-14-44-31)36-33(42)37-26-11-13-29-30(16-26)46-20-45-29/h10-13,15-16,21-24,31,40H,7-9,14,17-20H2,1-6H3,(H,35,43)(H2,36,37,42)/t22-,23+,24-,31-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	C34H49N5O8		chebi:24995		lincs	LSM-42282;	;formula	C34H49N5O8
chebi:126576				(6R,7S,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		389.266	InChI=1S/C14H17BrN2O4S/c1-22(20,21)16-6-11-14(9-2-4-10(15)5-3-9)12(8-18)17(11)13(19)7-16/h2-5,11-12,14,18H,6-8H2,1H3/t11-,12-,14-/m0/s1	CS(=O)(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br	CWJBQADCDQSGJH-OBJOEFQTSA-N	C14H17BrN2O4S				lincs	LSM-38140;	;formula	C14H17BrN2O4S
chebi:124901				N-[(2R,3R)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	FECXZDROTYFREX-HNPLUWAHSA-N	C31H40N4O7	580.673	InChI=1S/C31H40N4O7/c1-19-15-35(20(2)17-36)30(38)24-13-22(32-29(37)21-7-5-4-6-8-21)9-11-25(24)42-28(19)16-34(3)31(39)33-23-10-12-26-27(14-23)41-18-40-26/h9-14,19-21,28,36H,4-8,15-18H2,1-3H3,(H,32,37)(H,33,39)/t19-,20+,28+/m1/s1				lincs	LSM-36343;	;formula	C31H40N4O7
chebi:16108		chebi:14342	chebi:39571	chebi:5454	chebi:24355	chebi:14341		glycerone phosphate		170.05784	OCC(=O)COP(O)(O)=O	glycerone monophosphate	Dihydroxyacetone monophosphate	3-hydroxy-2-oxopropyl dihydrogen phosphate	InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)	DHAP	1-Hydroxy-3-(phosphonooxy)acetone	2-Propanone, 1-hydroxy-3-(phosphonooxy)-	1,3-Dihydroxyacetone 1-phosphate	Glycerone phosphate	1,3-Dihydroxy-2-propanone monodihydrogen phosphate	3-hydroxy-2-oxopropyl phosphate	1,3-Dihydroxy-2-propanone phosphate	1-hydroxy-3-(phosphonooxy)-2-Propanone	Dihydroxyacetone phosphate	C3H7O6P	GNGACRATGGDKBX-UHFFFAOYSA-N		chebi:24356		wikipedia	Dihydroxyacetone_phosphate;	;beilstein	1708891;	;kegg	C00111;	;hmdb	HMDB01473;	;formula	C3H7O6P;	;cas	57-04-5;	;drugbank	DB04326;	;reaxys	1708891;	;metacyc	DIHYDROXY-ACETONE-PHOSPHATE;	;knapsack	C00007560;	;pmid	20092811	10098675
chebi:78633				fatty alcohol 14:1		C14H28O	tetradecen-1-ol	Fatty alcohol 14:1	O[*]	212.3715		chebi:24026		formula	C14H28O
chebi:118126				N-[(2S,3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide		OYAPENMSDPHQGH-SOUVJXGZSA-N	CN(C)C(=O)C[C@@H]1CC[C@@H]([C@H](O1)CO)NC(=O)C2=CC=C(C=C2)F	338.375	InChI=1S/C17H23FN2O4/c1-20(2)16(22)9-13-7-8-14(15(10-21)24-13)19-17(23)11-3-5-12(18)6-4-11/h3-6,13-15,21H,7-10H2,1-2H3,(H,19,23)/t13-,14-,15+/m0/s1	C17H23FN2O4				lincs	LSM-29575;	;formula	C17H23FN2O4
chebi:96604				(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		ANXFQERLRQGOSV-ZRLASMASSA-N	553.653	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	InChI=1S/C32H35N5O4/c1-22-17-37(23(2)20-38)32(39)29-13-25(26-14-33-21-34-15-26)16-35-31(29)41-30(22)19-36(3)18-24-9-11-28(12-10-24)40-27-7-5-4-6-8-27/h4-16,21-23,30,38H,17-20H2,1-3H3/t22-,23-,30-/m0/s1	C32H35N5O4		chebi:35618		lincs	LSM-7983;	;formula	C32H35N5O4
chebi:43124				8alpha-cholest-5-en-3alpha-yl \{3-[(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)oxy]propyl\}carbamate		(3alpha,8alpha)-cholest-5-en-3-yl {3-[(2-deoxy-5-O-phosphono-alpha-D-erythro-pentofuranosyl)oxy]propyl}carbamate	CHOLEST-5-EN-3-YL 3-[(2-DEOXY-5-O-PHOSPHONO-BETA-D-GLYCERO-PENTOFURANOSYL)OXY]PROPYLCARBAMATE	InChI=1S/C36H62NO9P/c1-23(2)8-6-9-24(3)28-12-13-29-27-11-10-25-20-26(14-16-35(25,4)30(27)15-17-36(28,29)5)45-34(39)37-18-7-19-43-33-21-31(38)32(46-33)22-44-47(40,41)42/h10,23-24,26-33,38H,6-9,11-22H2,1-5H3,(H,37,39)(H2,40,41,42)/t24-,26+,27+,28-,29+,30+,31+,32-,33+,35+,36-/m1/s1	C36H62NO9P	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(OC([H])([H])C([H])([H])C([H])([H])N([H])C(=O)O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@]4([H])[C@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]45[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H]	683.85258	DLOGQQLENLVKDG-ROZGVMSWSA-N		chebi:23003	chebi:35915		pdbechem	HOB;	;formula	C36H62NO9P
chebi:93682				2-(3,4-dimethoxyphenyl)-3,5,6,7-tetramethoxy-1-benzopyran-4-one		CHXSDKWBSFDZEU-UHFFFAOYSA-N	C21H22O8	InChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-14(29-18)10-15(25-3)19(26-4)20(16)27-5/h7-10H,1-6H3	402.395	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC)OC		chebi:25698		lincs	LSM-4160;	;formula	C21H22O8
chebi:51370				dichlorocarbene		dichloromethylidene	dichloromethylene	Cl[C]Cl	CCl2	PFBUKDPBVNJDEW-UHFFFAOYSA-N	InChI=1S/CCl2/c2-1-3	dichloridocarbon(2.)	82.91610				cas	1605-72-7;	;beilstein	1616279;	;gmelin	200357;	;formula	CCl2
chebi:30830		chebi:1860	chebi:20402	chebi:386065		4-hydroxybutyric acid		4-Hydroxycarboxylic acid	3-carboxypropoxy acid	GHB	4-hydroxy-butyric acid	Gamma Hydroxybutyric Acid	gamma-hydroxybutyric acid	gamma-Hydroxybutyric acid	4-Hydroxybutanoate	4-Hydroxybutyric acid	104.10452	C4H8O3	Xyrem	OCCCC(O)=O	SJZRECIVHVDYJC-UHFFFAOYSA-N	4-Hydroxybutanoic acid	4-hydroxybutanoic acid	4-Hydroxyalkanoic acid	oxy-n-butyric acid	InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)		chebi:35970	chebi:24684		wikipedia	Oxybate;	;beilstein	1720582;	;kegg	C01991	C00989;	;formula	C4H8O3;	;lipid_maps_instance	LMFA01050006;	;cas	591-81-1;	;drugbank	DB01440;	;reaxys	1720582;	;pmid	3361576	15927467
chebi:126754				[(1S,2aS,8bS)-2-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		InChI=1S/C24H22ClFN2O3S/c25-20-7-3-1-5-16(20)13-27-22-14-28(32(30,31)18-11-9-17(26)10-12-18)21-8-4-2-6-19(21)24(22)23(27)15-29/h1-12,22-24,29H,13-15H2/t22-,23-,24+/m1/s1	C1[C@@H]2[C@@H]([C@H](N2CC3=CC=CC=C3Cl)CO)C4=CC=CC=C4N1S(=O)(=O)C5=CC=C(C=C5)F	472.961	IJAJYIACEINGRL-SMIHKQSGSA-N	C24H22ClFN2O3S				lincs	LSM-38317;	;formula	C24H22ClFN2O3S
chebi:88977				TG(18:1(9Z)/16:0/20:2(11Z,14Z))[iso6]		Tracylglycerol(18:1n9/16:0/20:2n6)	TAG(18:1w9/16:0/20:2w6)	TAG(54:3)	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O	TG(18:1n9/16:0/20:2n6)	TG(54:3)	Triacylglycerol	1-Oleoyl-2-palmitoyl-3-eicosadienoyl-glycerol	TYPSCZYHWXUNQD-FQZFDGJESA-N	Tracylglycerol(18:1/16:0/20:2)	TAG(18:1n9/16:0/20:2n6)	Tracylglycerol(18:1w9/16:0/20:2w6)	TG(18:1w9/16:0/20:2w6)	C57H104O6	InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16,19,25-27,29,54H,4-15,17-18,20-24,28,30-53H2,1-3H3/b19-16-,27-25-,29-26-/t54-/m1/s1	TG(18:1/16:0/20:2)	885.434	Tracylglycerol(54:3)	(2S)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate	Triglyceride	TAG(18:1/16:0/20:2)		chebi:17855		hmdb	HMDB10452;	;pmid	20671299;	;formula	C57H104O6
chebi:110415				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		455.504	C24H29N3O6	RNEATWJSKJKSLU-YZBYQZESSA-N	CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)OC	InChI=1S/C24H29N3O6/c1-27(2)22(29)12-17-11-19-18-10-15(6-9-20(18)33-23(19)21(13-28)32-17)26-24(30)25-14-4-7-16(31-3)8-5-14/h4-10,17,19,21,23,28H,11-13H2,1-3H3,(H2,25,26,30)/t17-,19-,21+,23+/m1/s1				lincs	LSM-21863;	;formula	C24H29N3O6
chebi:132309				S-butyryl-4'-phosphopantetheine		S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] butanethioate	C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCC	butyryl-4'-phosphopantetheine	428.440	butanoyl-4'-phosphopantetheine	S-butanoyl-D-pantetheine 4'-phosphate	S-butanoyl-4'-phosphopantetheine	PZIQDUSGQUZEBS-ZDUSSCGKSA-N	S-butyryl-D-pantetheine 4'-phosphate	C15H29N2O8PS	InChI=1S/C15H29N2O8PS/c1-4-5-12(19)27-9-8-16-11(18)6-7-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h13,20H,4-10H2,1-3H3,(H,16,18)(H,17,21)(H2,22,23,24)/t13-/m0/s1		chebi:132310		pmid	18799520;	;formula	C15H29N2O8PS
chebi:33152				hexacene		hexacene	c1ccc2cc3cc4cc5cc6ccccc6cc5cc4cc3cc2c1	C26H16	QSQIGGCOCHABAP-UHFFFAOYSA-N	328.40524	InChI=1S/C26H16/c1-2-6-18-10-22-14-26-16-24-12-20-8-4-3-7-19(20)11-23(24)15-25(26)13-21(22)9-17(18)5-1/h1-16H		chebi:35297		cas	258-31-1;	;beilstein	2217581;	;wikipedia	Hexacene;	;reaxys	2217581;	;formula	C26H16
chebi:75590				1-stearoyl-2-oleoylglycerol		1-octadecanoyl-2-(9Z)-octadecenoylglycerol	SAEPUUXWQQNLGN-ZZEZOPTASA-N	CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1-hydroxy-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate	InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37,40H,3-17,19,21-36H2,1-2H3/b20-18-	C39H74O5	1(3)-stearoyl-2-oleoylglycerol	623.00190		chebi:49172		reaxys	1897594;	;formula	C39H74O5
chebi:4719				Drummondin A		498.566	GRJLTYRIUXPFPO-UHFFFAOYSA-N	Drummondin A	CCCC(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)CCC)c2O)C1=O	InChI=1S/C28H34O8/c1-7-9-17(29)19-22(32)15(21(31)14-11-12-27(3,4)36-24(14)19)13-16-23(33)20(18(30)10-8-2)26(35)28(5,6)25(16)34/h11-12,31-32,34-35H,7-10,13H2,1-6H3	C28H34O8				cas	119171-76-5;	;kegg	C09004;	;knapsack	C00002425;	;formula	C28H34O8
chebi:119865				3-(2,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide		FFLSCKNQLIYUMN-UHFFFAOYSA-N	CC1=C(C=C(C=C1)NC(=O)C2=CC3=C(C=C2)C(=O)N(C(=S)N3)C4=C(C=C(C=C4)OC)OC)F	465.499	InChI=1S/C24H20FN3O4S/c1-13-4-6-15(11-18(13)25)26-22(29)14-5-8-17-19(10-14)27-24(33)28(23(17)30)20-9-7-16(31-2)12-21(20)32-3/h4-12H,1-3H3,(H,26,29)(H,27,33)	C24H20FN3O4S				lincs	LSM-31309;	;formula	C24H20FN3O4S
chebi:113857				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		InChI=1S/C24H36N4O5/c1-14(2)25-24(32)27(5)12-20-15(3)11-28(16(4)13-29)23(31)18-7-6-8-19(21(18)33-20)26-22(30)17-9-10-17/h6-8,14-17,20,29H,9-13H2,1-5H3,(H,25,32)(H,26,30)/t15-,16-,20+/m1/s1	460.567	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	DJIXJENXBPUHIX-QINHECLXSA-N	C24H36N4O5				lincs	LSM-25289;	;formula	C24H36N4O5
chebi:10554				epinine		Epinine	Deoxyepinephrine	NGKZFDYBISXGGS-UHFFFAOYSA-N	CNCCc1ccc(O)c(O)c1	C9H13NO2	InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3	167.205		chebi:33567		cas	501-15-5;	;kegg	C07453;	;formula	C9H13NO2
chebi:123229				2-amino-5-[[3-(4-ethoxy-3-methylphenyl)-1-phenyl-4-pyrazolyl]methylidene]-4-thiazolone		XLGZUCLOYKPZHM-UHFFFAOYSA-N	404.487	InChI=1S/C22H20N4O2S/c1-3-28-18-10-9-15(11-14(18)2)20-16(12-19-21(27)24-22(23)29-19)13-26(25-20)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3,(H2,23,24,27)	CCOC1=C(C=C(C=C1)C2=NN(C=C2C=C3C(=O)N=C(S3)N)C4=CC=CC=C4)C	C22H20N4O2S				lincs	LSM-34671;	;formula	C22H20N4O2S
chebi:59750				diflorasone		C22H28F2O5	WXURHACBFYSXBI-XHIJKXOTSA-N	410.45150	InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1	[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	6alpha,9-difluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione	(6alpha,11beta,16beta)-6,9-difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione	diflorasona	diflorasone	diflorasonum		chebi:36885	chebi:77166		wikipedia	Diflorasone;	;beilstein	5645455;	;kegg	D07827;	;formula	C22H28F2O5;	;drugbank	DB00223;	;cas	2557-49-5;	;patent	GB898293	US3557158	GB912015	GB881334
chebi:28143		chebi:23725	chebi:4546		digitalin		Gitoxigenin 3-O-glucosyldigitaloside	Glucostrospeside	3beta-(6-deoxy-4-O-beta-D-glucopyranosyl-3-O-methyl-beta-D-galactopyranosyloxy)-14,16beta-dihydroxy-5beta-card-20(22)-enolide	Digitalin	InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1	C36H56O14	CKNOLMVLQUPVMU-YMMLYESFSA-N	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](OC)[C@H]1O	712.82144		chebi:38092		cas	752-61-4;	;kegg	C08862;	;knapsack	C00003616;	;formula	C36H56O14
chebi:107097				2-chloro-5-[2-[(5-chloro-3-methyl-1-phenyl-4-pyrazolyl)methylidene]hydrazinyl]benzoic acid		389.236	KWAMLKJCMIPJPG-UHFFFAOYSA-N	InChI=1S/C18H14Cl2N4O2/c1-11-15(17(20)24(23-11)13-5-3-2-4-6-13)10-21-22-12-7-8-16(19)14(9-12)18(25)26/h2-10,22H,1H3,(H,25,26)	C18H14Cl2N4O2	CC1=NN(C(=C1C=NNC2=CC(=C(C=C2)Cl)C(=O)O)Cl)C3=CC=CC=C3				lincs	LSM-18451;	;formula	C18H14Cl2N4O2
chebi:98072				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C28H27N3O7	517.531	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CN=CC=C6	PHEIPYKARIAFSI-GCMLAXDWSA-N	InChI=1S/C28H27N3O7/c32-14-25-27-21(10-19(37-25)11-26(33)30-13-16-2-1-7-29-12-16)20-9-18(4-6-22(20)38-27)31-28(34)17-3-5-23-24(8-17)36-15-35-23/h1-9,12,19,21,25,27,32H,10-11,13-15H2,(H,30,33)(H,31,34)/t19-,21-,25-,27+/m0/s1				lincs	LSM-9451;	;formula	C28H27N3O7
chebi:89204				PC(20:3(5Z,8Z,11Z)/P-16:0)		PC(20:3w9/16:0)	GPCho(20:3/16:0)	[2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	CMAADAYMDIZIOR-YDGSBDHOSA-N	Phosphatidylcholine(20:3/16:0)	Phosphatidylcholine(36:3)	GPCho(20:3n9/16:0)	GPCho(36:3)	Lecithin	C(C(COC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)O/C=C\\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	PC(20:3/16:0)	1-Meadoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine	PC aa C36:3	C44H82NO7P	Phosphatidylcholine(20:3n9/16:0)	768.100	GPCho(20:3w9/16:0)	PC(36:3)	InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)50-41-43(42-52-53(47,48)51-40-38-45(3,4)5)49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,24-25,29,31,36,39,43H,6-19,21,23,26-28,30,32-35,37-38,40-42H2,1-5H3/b22-20-,25-24-,31-29-,39-36-	PC(20:3n9/16:0)	Phosphatidylcholine(20:3w9/16:0)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08390;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H82NO7P;	;pmid	24023812
chebi:18299		chebi:11201	chebi:24825	chebi:5915	chebi:12417		1-C-(indol-3-yl)glycerol 3-phosphate		C1-(3-Indolyl)-glycerol 3-phosphate	IGPS	C11H14NO6P	287.20570	InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)	2,3-dihydroxy-3-(1H-indol-3-yl)propyl dihydrogen phosphate	1-(Indol-3-yl)glycerol 3-phosphate	Indoleglycerol phosphate	NQEQTYPJSIEPHW-UHFFFAOYSA-N	OC(COP(O)(O)=O)C(O)c1c[nH]c2ccccc12	Indole-3-glycerophosphate	(3-Indolyl)-glycerol phosphate				beilstein	289763;	;cas	4220-97-7;	;kegg	C03506;	;formula	C11H14NO6P
chebi:77445				2,5-dimethylundecane		InChI=1S/C13H28/c1-5-6-7-8-9-13(4)11-10-12(2)3/h12-13H,5-11H2,1-4H3	184.36140	C13H28	2,5-dimethylundecane	HGYKYVHHAJFANS-UHFFFAOYSA-N	CCCCCCC(C)CCC(C)C		chebi:18310		cas	17301-22-3;	;reaxys	1733083;	;formula	C13H28
chebi:96688				(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C26H36N6O3/c1-19-13-32(20(2)17-33)26(34)7-5-11-31-15-23(28-29-31)18-35-25(19)16-30(3)14-21-8-9-22-6-4-10-27-24(22)12-21/h4,6,8-10,12,15,19-20,25,33H,5,7,11,13-14,16-18H2,1-3H3/t19-,20-,25+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)N=N2)[C@@H](C)CO	C26H36N6O3	480.603	PJEXWGOYWCOKCP-ZYLNGJIFSA-N		chebi:24995		lincs	LSM-8067;	;formula	C26H36N6O3
chebi:82717				tedizolid		C17H15FN6O3	DA 7157	370.338	Torezolid	DA-7157	XFALPSLJIHVRKE-GFCCVEGCSA-N	TR 700	InChI=1S/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3/t12-/m1/s1	tedizolid	(5R)-3-{3-fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one	TR-700	C1=C(C=CC(=C1F)C2=CN=C(C=C2)C=3N=NN(N3)C)N4C(O[C@H](C4)CO)=O		chebi:23003	chebi:15734		wikipedia	Tedizolid;	;kegg	D09685;	;formula	C17H15FN6O3;	;cas	856866-72-3;	;pmid	24343833	23589680	25136024	24909499	25136252	24875463	24343830	25238753	24708819	25136028	25266820	25246392	25210412	23926058	24343828	24343829	24343832	24688035	24989138	23571550;	;reaxys	10589936
chebi:58333				isoorientin(1-)		C21H19O11	isoorientin anion	ODBRNZZJSYPIDI-VJXVFPJBSA-M	InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/p-1/t14-,17-,19+,20-,21+/m1/s1	(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol	isoorientin 7-olate	447.36900	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1				formula	C21H19O11
chebi:121708				5-(3,4-dimethoxyphenyl)-2-(1-piperidinyl)-7-thiazolo[4,5-b]pyridinecarboxylic acid		InChI=1S/C20H21N3O4S/c1-26-15-7-6-12(10-16(15)27-2)14-11-13(19(24)25)17-18(21-14)22-20(28-17)23-8-4-3-5-9-23/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,24,25)	399.465	ZBLKPNYMTKPSHR-UHFFFAOYSA-N	COC1=C(C=C(C=C1)C2=NC3=C(C(=C2)C(=O)O)SC(=N3)N4CCCCC4)OC	C20H21N3O4S				lincs	LSM-33151;	;formula	C20H21N3O4S
chebi:18032		chebi:1779	chebi:11954	chebi:20309	chebi:11958		4-amino-2-methyl-5-phosphooxymethylpyrimidine		4-amino-5-phosphomethyl-2-methylpyrimidine	4-Amino-5-phosphomethyl-2-methylpyrimidine	(4-amino-2-methylpyrimidin-5-yl)methyl dihydrogen phosphate	4-amino-2-methyl-5-hydroxymethylpyrimidine phosphate	PKYFHKIYHBRTPI-UHFFFAOYSA-N	Cc1ncc(COP(O)(O)=O)c(N)n1	4-amino-2-methyl-5-phosphonooxymethylpyrimidine	219.13510	4-Amino-2-methyl-5-phosphomethylpyrimidine	HMP-P	InChI=1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)	C6H10N3O4P				pdbechem	MP5;	;kegg	C04556;	;formula	C6H10N3O4P;	;reaxys	210187;	;knapsack	C00007607;	;pmid	26324451	15967475	24161603
chebi:86845				lignin cw compound-3031		COC=1C=C(C=CC1O)/C=C(/C=O)\\OC=2C=CC(\\C=C\\C=O)=CC2OC	InChI=1S/C20H18O6/c1-24-19-12-15(5-7-17(19)23)10-16(13-22)26-18-8-6-14(4-3-9-21)11-20(18)25-2/h3-13,23H,1-2H3/b4-3+,16-10-	354.110338296	C20H18O6	SGQJYOMUVHHKLY-OHALWJMDSA-N		chebi:51683		formula	C20H18O6
chebi:45517				N-[4-(morpholin-4-ylcarbonyl)benzoyl]-L-valyl-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]-L-prolinamide		632.61946	N-[4-(morpholin-4-ylcarbonyl)benzoyl]-L-valyl-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]-L-prolinamide	CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(F)(F)F	C29H37F5N4O6	InChI=1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m0/s1	XQAMVCHQGHAELT-FKBYEOEOSA-N	1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]-BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE		chebi:46770		beilstein	7246778;	;pdbechem	SEI;	;formula	C29H37F5N4O6
chebi:86499				monohydroxyproline		C5H9NO3	131.12990		chebi:24662		formula	C5H9NO3
chebi:60846				(2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion		(5R,6S)-6-ammonio-5-hydroxycyclohexa-1,3-diene-1-carboxylate	(2S,3R)-2-amino-2,3-dihydro-3-hydroxybenzoic acid zwitterion	XBTXTLKLSHACSS-RITPCOANSA-N	155.15130	InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6+/m1/s1	C7H9NO3	[NH3+][C@@H]1[C@H](O)C=CC=C1C([O-])=O		chebi:60847		formula	C7H9NO3
chebi:44534				N-(3-oxododecanoyl)-L-homoserine lactone		3-oxo-C12-HSL	N-(3-ketododecanoyl)-L-homoserine lactone	PHSRRHGYXQCRPU-AWEZNQCLSA-N	InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1	3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]dodecanamide	C16H27NO4	3-oxo-C12-AHL	CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O	297.38990		chebi:55474	chebi:29639		pdbechem	OHN;	;lipid_maps_instance	LMFA08030001;	;pmid	17400249	10556916	25188245	16495538;	;formula	C16H27NO4;	;reaxys	7485197
chebi:92393				3-(3,5-dichlorophenyl)-2-(3-pyridinyl)-2-propenenitrile		TYXIVBJQPBWBHO-UHFFFAOYSA-N	C1=CC(=CN=C1)C(=CC2=CC(=CC(=C2)Cl)Cl)C#N	C14H8Cl2N2	275.133	InChI=1S/C14H8Cl2N2/c15-13-5-10(6-14(16)7-13)4-12(8-17)11-2-1-3-18-9-11/h1-7,9H		chebi:23697		lincs	LSM-2486;	;formula	C14H8Cl2N2
chebi:90937				alectinib(1+)		[H+].C1OCCN(C1)C2CCN(CC2)C3=CC4=C(C=C3CC)C(C5=C(C4(C)C)NC=6C5=CC=C(C6)C#N)=O	C30H35N4O2	483.626	KDGFLJKFZUIJMX-UHFFFAOYSA-O	InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3/p+1	alectinib cation				formula	C30H35N4O2
chebi:80391				Medicarpin 3-O-glucoside-6'-malonate		COc1ccc2[C@@H]3COc4cc(O[C@@H]5O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]5O)ccc4[C@@H]3Oc2c1	518.46670	BQAJKXKYTQTBDK-PCHDOLKHSA-N	C25H26O12	InChI=1S/C25H26O12/c1-32-11-2-4-13-15-9-33-16-7-12(3-5-14(16)24(15)36-17(13)6-11)35-25-23(31)22(30)21(29)18(37-25)10-34-20(28)8-19(26)27/h2-7,15,18,21-25,29-31H,8-10H2,1H3,(H,26,27)/t15-,18+,21+,22-,23+,24-,25+/m0/s1		chebi:26377		kegg	C16224;	;knapsack	C00010184;	;formula	C25H26O12
chebi:119252				LSM-30701		InChI=1S/C33H38N4O4/c1-22-18-37(23(2)20-38)32(39)31-30(27-16-10-11-17-28(27)36(31)4)26-15-9-8-12-24(26)21-41-29(22)19-35(3)33(40)34-25-13-6-5-7-14-25/h5-17,22-23,29,38H,18-21H2,1-4H3,(H,34,40)/t22-,23-,29-/m1/s1	C33H38N4O4	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	554.680	HMXYYXXTDVGKHF-VDWGHMIBSA-N		chebi:46867		lincs	LSM-30701;	;formula	C33H38N4O4
chebi:34387				4-Bromo-3,5-cyclohexadiene-1,2-dione		4-Bromo-3,5-cyclohexadiene-1,2-dione	BrC1=CC(=O)C(=O)C=C1	186.991	4-Bromo-1,2-benzoquinone	LTHKZYVCVXHKLZ-UHFFFAOYSA-N	C6H3BrO2	InChI=1S/C6H3BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3H		chebi:132123		kegg	C14846;	;formula	C6H3BrO2
chebi:119585				2-fluoro-N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO	InChI=1S/C29H29FN4O4/c1-19-16-34(20(2)18-35)29(37)24-14-22(9-8-21-10-12-31-13-11-21)15-32-27(24)38-26(19)17-33(3)28(36)23-6-4-5-7-25(23)30/h4-7,10-15,19-20,26,35H,16-18H2,1-3H3/t19-,20+,26+/m0/s1	C29H29FN4O4	WLIQRYRMKDXINK-OUDXUNEISA-N	516.564				lincs	LSM-31031;	;formula	C29H29FN4O4
chebi:124782				4-chloro-N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	536.085	C26H34ClN3O5S	InChI=1S/C26H34ClN3O5S/c1-17-13-30(18(2)16-31)26(32)22-5-4-6-23(28-36(33,34)21-11-9-20(27)10-12-21)25(22)35-24(17)15-29(3)14-19-7-8-19/h4-6,9-12,17-19,24,28,31H,7-8,13-16H2,1-3H3/t17-,18+,24-/m0/s1	QGNVKOPRWJDOFN-RHGYRFJNSA-N		chebi:35358		lincs	LSM-36224;	;formula	C26H34ClN3O5S
chebi:133548				2-methoxyresorcinol sulfate		InChI=1S/C7H8O6S/c1-12-7-5(8)3-2-4-6(7)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11)	3-hydroxy-2-methoxyphenyl hydrogen sulfate	C7H8O6S	C=1(C=CC=C(C1OC)OS(O)(=O)=O)O	2-methylpyrogallol 1-O-sulfate	220.201	2-methylpyrogallol sulfate	2-methylpyrogallol monosulfate	ARLAWMCEVZUXEY-UHFFFAOYSA-N	2-methoxyresorcinol monosulfate	2-methylpyrogallol 1-sulfate		chebi:25235	chebi:37919		pmid	7214714;	;formula	C7H8O6S;	;reaxys	29484375
chebi:70053				Landomycin P		C37H42O12	[H][C@]1(C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1CC[C@H](O)[C@H](C)O1	678.72220	DCHBHHSDCGPCLJ-UWDQYKJQSA-N	8-beta-D-olivosyl-(4->1)-beta-D-olivosyl-(3->1)-alpha-L-rhodinosyltetrangulol	InChI=1S/C37H42O12/c1-16-12-20-8-9-22-33(31(20)24(39)13-16)36(43)21-6-5-7-26(32(21)35(22)42)47-29-14-25(40)37(19(4)46-29)49-30-15-27(34(41)18(3)45-30)48-28-11-10-23(38)17(2)44-28/h5-9,12-13,17-19,23,25,27-30,34,37-41H,10-11,14-15H2,1-4H3/t17-,18+,19+,23-,25+,27+,28-,29-,30-,34+,37+/m0/s1				pmid	21188999;	;formula	C37H42O12
chebi:71304				L-gamma-glutamyl-L-amino acid(1-)		a L-gamma-glutamyl-L-amino acid	[NH3+][C@@H](CCC(=O)N[C@@H]([*])C([O-])=O)C([O-])=O	C7H10N2O5R				formula	C7H10N2O5R
chebi:17632		chebi:14654	chebi:71263	chebi:44487		nitrate		InChI=1S/NO3/c2-1(3)4/q-1	trioxonitrate(1-)	NO3	[NO3](-)	nitrate(1-)	NO3(-)	nitrate	NITRATE ION	62.00490	trioxonitrate(V)	NHNBFGGVMKEFGY-UHFFFAOYSA-N	trioxidonitrate(1-)	[O-][N+]([O-])=O				wikipedia	Nitrate;	;cas	14797-55-8;	;pdbechem	NO3;	;formula	62.00490	NO3;	;gmelin	1574;	;beilstein	3587575;	;metacyc	NITRATE
chebi:106993				N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C29H42N4O5	526.669	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C	InChI=1S/C29H42N4O5/c1-20-17-33(21(2)19-34)29(36)25-16-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)38-22(3)8-6-7-15-37-27(20)18-32(4)5/h9-14,16,20-22,27,34H,6-8,15,17-19H2,1-5H3,(H,31,35)/t20-,21+,22+,27+/m0/s1	FBKKOHUHBUWDTB-HRGDABNKSA-N		chebi:24995		lincs	LSM-18347;	;formula	C29H42N4O5
chebi:29081		chebi:570	chebi:11190	chebi:18964		synephrine		p-hydroxy-alpha-[(methylamino)methyl]benzyl alcohol	4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol	1-(4-hydroxyphenyl)-2-methylaminoethanol	CNCC(O)c1ccc(O)cc1	Oxedrine	1-(4-hydroxyphenyl)-2-(methylamino)ethanol	beta-methylamino-alpha-(4-hydroxyphenyl)ethyl alcohol	YRCWQPVGYLYSOX-UHFFFAOYSA-N	Synephrine	1-(4-Hydroxyphenyl)-2-(methylamino)ethanol	167.20500	(+/-)-Synephrine	C9H13NO2	Sympatol	InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3		chebi:23981		wikipedia	Synephrine;	;beilstein	1103010;	;lincs	LSM-4956;	;kegg	D07148	C04548;	;formula	C9H13NO2;	;cas	94-07-5;	;pmid	17675045	18077120	23682231
chebi:43541		chebi:43539	chebi:377577	chebi:36784		3-[isopropyl(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid		3-[isopropyl(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid	3-[ISOPROPYL(4-METHYLBENZOYL)AMINO]-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID	3-[(4-methylbenzoyl)(propan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid	InChI=1S/C22H21NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,25,26)	C22H21NO3S	CC(C)N(C(=O)c1ccc(C)cc1)c1cc(sc1C(O)=O)-c1ccccc1	3-[Isopropyl-(4-methyl-benzoyl)-amino]-5-phenyl-thiophene-2-carboxylic acid	LRHXIDOGMBZJFN-UHFFFAOYSA-N	379.47308		chebi:29347		beilstein	9651127;	;drugbank	DB03647;	;pdbechem	IPC;	;pmid	14741292	15746101;	;formula	C22H21NO3S	379.47308
chebi:19511				2-cis,6-cis-farnesyl diphosphate		InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9-,15-11-	CC(C)=CCC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O	382.32614	(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate	VWFJDQUYCIWHTN-FBXUGWQNSA-N	C15H28O7P2		chebi:50277		beilstein	11203892;	;formula	C15H28O7P2
chebi:46698				cis-octadec-7-ene		InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-18H2,1-2H3/b15-13-	C18H36	CCCCCCCCCC\\C=C/CCCCCC	(Z)-7-octadecene	(Z)-octadec-7-ene	cis-7-octadecene	(7Z)-octadec-7-ene	252.47844	VBDYOHYDAONYJK-SQFISAMPSA-N		chebi:46696		beilstein	1722659;	;cas	7206-35-1;	;formula	C18H36
chebi:101305				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		COC1=CC=C(C=C1)S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)N[C@@H]4CCN(C4)CC5=CC=CC=C5)O	573.703	IXXIZSABFJAVRH-LXKKXDFRSA-N	C29H39N3O7S	InChI=1S/C29H39N3O7S/c1-37-24-7-10-26(11-8-24)40(35,36)32-18-23(33)19-38-20-28-27(32)12-9-25(39-28)15-29(34)30-22-13-14-31(17-22)16-21-5-3-2-4-6-21/h2-8,10-11,22-23,25,27-28,33H,9,12-20H2,1H3,(H,30,34)/t22-,23-,25+,27-,28+/m1/s1		chebi:35358		lincs	LSM-12671;	;formula	C29H39N3O7S
chebi:109829				N'-[(3-nitro-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-1H-indole-3-carbohydrazide		C1=CC=C2C(=C1)C(=CN2)C(=O)NNC=C3C=C(C=CC3=O)[N+](=O)[O-]	C16H12N4O4	324.291	InChI=1S/C16H12N4O4/c21-15-6-5-11(20(23)24)7-10(15)8-18-19-16(22)13-9-17-14-4-2-1-3-12(13)14/h1-9,17-18H,(H,19,22)	UJFLDQKGMUYQMO-UHFFFAOYSA-N		chebi:46921		lincs	LSM-21257;	;formula	C16H12N4O4
chebi:50580				arbutamine		317.37956	arbutaminum	C18H23NO4	IIRWWTKISYTTBL-SFHVURJKSA-N	O[C@@H](CNCCCCc1ccc(O)cc1)c1ccc(O)c(O)c1	arbutamina	InChI=1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/t18-/m0/s1	4-[(1R)-1-hydroxy-2-{[4-(4-hydroxyphenyl)butyl]amino}ethyl]benzene-1,2-diol	arbutamine		chebi:33567		wikipedia	Arbutamine;	;beilstein	7937544;	;kegg	D02976;	;formula	C18H23NO4;	;drugbank	DB01102;	;cas	128470-16-6;	;patent	EP329464	US5395970
chebi:67962				Conoideocrellide D		WVTCLNOGGTVDPI-AHWJTRECSA-N	C41H51N5O12	805.86990	COC(=O)[C@@H](Cc1ccc(OC\\C=C(/C)CO)cc1)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](O)Cc1ccccc1	InChI=1S/C41H51N5O12/c1-25(23-47)17-18-58-31-15-11-29(12-16-31)20-33(41(56)57-3)45-39(54)34(24-48)46-38(53)32(19-28-9-13-30(49)14-10-28)44-36(51)22-42-37(52)26(2)43-40(55)35(50)21-27-7-5-4-6-8-27/h4-17,26,32-35,47-50H,18-24H2,1-3H3,(H,42,52)(H,43,55)(H,44,51)(H,45,54)(H,46,53)/b25-17+/t26-,32+,33+,34+,35-/m0/s1		chebi:16670		pmid	21473608;	;formula	C41H51N5O12
chebi:98576				1-(2-fluorophenyl)-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea		ZHYLMLAAZLDJNG-FHLIZLRMSA-N	C20H27FN4O4	InChI=1S/C20H27FN4O4/c1-24-8-10-25(11-9-24)19(27)12-14-6-7-17(18(13-26)29-14)23-20(28)22-16-5-3-2-4-15(16)21/h2-7,14,17-18,26H,8-13H2,1H3,(H2,22,23,28)/t14-,17+,18-/m1/s1	CN1CCN(CC1)C(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3F	406.452				lincs	LSM-9955;	;formula	C20H27FN4O4
chebi:65694				cumingianoside F		YJTJWLZANYUOEB-GRYJPLGOSA-N	InChI=1S/C38H62O10/c1-19(15-22(40)31-34(5,6)48-31)21-9-14-38-18-37(21,38)13-10-24-35(7)12-11-26(41)33(3,4)25(35)16-27(36(24,38)8)47-32-30(44)29(43)28(42)23(46-32)17-45-20(2)39/h19,21-32,40-44H,9-18H2,1-8H3/t19-,21-,22+,23+,24+,25-,26+,27+,28+,29-,30+,31-,32-,35+,36-,37+,38+/m0/s1	[H][C@]1(C[C@@]2([H])C(C)(C)[C@H](O)CC[C@]2(C)[C@@]2([H])CC[C@]34C[C@]3(CC[C@@]4([H])[C@@H](C)C[C@@H](O)[C@]3([H])OC3(C)C)[C@]12C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O	C38H62O10	(3alpha,7alpha,17alpha,20S,23R,24S)-3,23-dihydroxy-24,25-epoxy-13,30-cyclodammaran-7-yl 6-O-acetyl-beta-D-glucopyranoside	678.89290		chebi:35681	chebi:32955	chebi:47622	chebi:22798		pmid	7623027;	;formula	C38H62O10;	;reaxys	5842403
chebi:111559				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-4-isoxazolesulfonamide		576.750	InChI=1S/C29H44N4O6S/c1-19-15-33(20(2)18-34)28(35)14-24-13-25(31-40(36,37)29-21(3)30-39-22(29)4)11-12-26(24)38-27(19)17-32(5)16-23-9-7-6-8-10-23/h11-13,19-20,23,27,31,34H,6-10,14-18H2,1-5H3/t19-,20-,27+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	FITMUQCJUCLPTO-OWOAZTCBSA-N	C29H44N4O6S		chebi:35358		lincs	LSM-22973;	;formula	C29H44N4O6S
chebi:70340				Hirsutalin A		[H][C@]12CC(=C)[C@@H](O)CC[C@@](C)(OC(=O)[C@H](O)CC)[C@]([H])(O1)[C@]1([H])[C@]([H])(CC=C(C)[C@]21[H])[C@@H](C)COC(=O)CCC	492.64480	C28H44O7	InChI=1S/C28H44O7/c1-7-9-23(31)33-15-18(5)19-11-10-16(3)24-22-14-17(4)21(30)12-13-28(6,26(34-22)25(19)24)35-27(32)20(29)8-2/h10,18-22,24-26,29-30H,4,7-9,11-15H2,1-3,5-6H3/t18-,19+,20+,21-,22+,24+,25+,26+,28+/m0/s1	LGCBXJHPKWYGGG-ZEOQMOKSSA-N		chebi:50477		pmid	20979397;	;formula	C28H44O7
chebi:122342				N-cyclohexyl-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]acetamide		InChI=1S/C20H35N3O5/c24-14-18-17(22-20(26)13-23-8-10-27-11-9-23)7-6-16(28-18)12-19(25)21-15-4-2-1-3-5-15/h15-18,24H,1-14H2,(H,21,25)(H,22,26)/t16-,17-,18+/m1/s1	397.510	C1CCC(CC1)NC(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3	NIFMHKNMYGHVIX-KURKYZTESA-N	C20H35N3O5		chebi:22475		lincs	LSM-33785;	;formula	C20H35N3O5
chebi:113342				1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		508.614	InChI=1S/C27H36N6O4/c1-19-15-32(20(2)17-34)26(35)12-7-13-33-22(14-28-30-33)18-37-25(19)16-31(3)27(36)29-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,14,19-20,25,34H,7,12-13,15-18H2,1-3H3,(H,29,36)/t19-,20+,25+/m1/s1	C27H36N6O4	BDQCUWSGKZTQJJ-RNHFSVANSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO		chebi:24995		lincs	LSM-24753;	;formula	C27H36N6O4
chebi:64457				benzenesulfonate		phenylsulfonate	InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/p-1	157.16700	benzenemonosulfonate	C6H5O3S	[O-]S(=O)(=O)c1ccccc1	besylate	Benzenesulfonic acid, ion(1-)	SRSXLGNVWSONIS-UHFFFAOYSA-M		chebi:53348		cas	3198-32-1;	;reaxys	1638927;	;formula	C6H5O3S
chebi:114809				N-(2-fluoro-5-nitrophenyl)-2,2-dimethylbutanamide		CCC(C)(C)C(=O)NC1=C(C=CC(=C1)[N+](=O)[O-])F	254.258	InChI=1S/C12H15FN2O3/c1-4-12(2,3)11(16)14-10-7-8(15(17)18)5-6-9(10)13/h5-7H,4H2,1-3H3,(H,14,16)	MUTYXMBDDZHSDQ-UHFFFAOYSA-N	C12H15FN2O3				lincs	LSM-26271;	;formula	C12H15FN2O3
chebi:75420				7-O-[6-(6-methoxycaffeoyl)glucosyl]isovitexin		C37H38O19	HPGBQVVVFYXYSD-CSZGJEGXSA-N	786.68620	COc1cc(O)c(O)cc1\\C=C\\C(=O)OC[C@H]1OC(Oc2cc3oc(cc(=O)c3c(O)c2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	(1S)-1,5-anhydro-1-[7-({6-O-[(2E)-3-(4,5-dihydroxy-2-methoxyphenyl)prop-2-enoyl]-D-glucopyranosyl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol	InChI=1S/C37H38O19/c1-51-20-9-18(41)17(40)8-15(20)4-7-26(43)52-13-25-30(45)33(48)35(50)37(56-25)55-23-11-22-27(19(42)10-21(53-22)14-2-5-16(39)6-3-14)31(46)28(23)36-34(49)32(47)29(44)24(12-38)54-36/h2-11,24-25,29-30,32-41,44-50H,12-13H2,1H3/b7-4+/t24-,25-,29-,30-,32+,33+,34-,35-,36+,37?/m1/s1		chebi:36087		formula	C37H38O19
chebi:72904				cardiolipin 74:6(2-)		C83H148O17P2	CL 74:6		chebi:62237		pmid	18373617	18703489;	;formula	C83H148O17P2
chebi:36791				escitalopram		escitalopram	(+)-citalopram	CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1	C20H21FN2O	S-(+)-citalopram	escitalopramum	324.39202	(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile	InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1	Esertia	S(+)-citalopram	(S)-citalopram	WSEQXVZVJXJVFP-FQEVSTJZSA-N		chebi:77397		wikipedia	Escitalopram;	;beilstein	9001444;	;lincs	LSM-3569;	;kegg	D07913;	;hmdb	HMDB05028;	;formula	C20H21FN2O;	;cas	128196-01-0;	;drugbank	DB01175;	;pmid	15200745	24424469	20825390	24528284	24176515	24289655	24469525	14594439	16266205	14708881	16421462	16937393	16953656	18789789	19710642	15609164	24172161	14501259
chebi:113749				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		C17H27N3O5S	InChI=1S/C17H27N3O5S/c1-11-9-20(12(2)10-21)17(22)14-7-13(19-26(4,23)24)5-6-15(14)25-16(11)8-18-3/h5-7,11-12,16,18-19,21H,8-10H2,1-4H3/t11-,12-,16+/m1/s1	385.480	HMGKWXPABBQPJW-HSMVNMDESA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CNC)[C@H](C)CO		chebi:35358		lincs	LSM-25181;	;formula	C17H27N3O5S
chebi:104858				N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C	InChI=1S/C27H42F3N3O5/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)38-20(3)8-6-7-13-37-24(18)16-32(4)5/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19-,20-,24-/m0/s1	C27H42F3N3O5	545.636	JFWSYQFTTWMPPF-XHOYROJHSA-N		chebi:24995		lincs	LSM-16221;	;formula	C27H42F3N3O5
chebi:96834				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid phenyl ester		InChI=1S/C23H33N5O5/c1-17-13-27(18(2)15-29)22(30)10-7-11-28-19(12-24-25-28)16-32-21(17)14-26(3)23(31)33-20-8-5-4-6-9-20/h4-6,8-9,12,17-18,21,29H,7,10-11,13-16H2,1-3H3/t17-,18-,21-/m1/s1	459.540	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=CC=C3)[C@H](C)CO	VVYGNONDBDDRFX-DBXWQHBBSA-N	C23H33N5O5		chebi:24995		lincs	LSM-8213;	;formula	C23H33N5O5
chebi:124864				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	C32H37F3N4O5	InChI=1S/C32H37F3N4O5/c1-20-16-39(21(2)19-40)30(41)27-15-25(37-31(42)36-24-9-12-26(43-4)13-10-24)11-14-28(27)44-29(20)18-38(3)17-22-5-7-23(8-6-22)32(33,34)35/h5-15,20-21,29,40H,16-19H2,1-4H3,(H2,36,37,42)/t20-,21+,29+/m0/s1	614.656	JRHQODKPGBTKIY-BNJCFXFUSA-N				lincs	LSM-36306;	;formula	C32H37F3N4O5
chebi:132084				SU11652		SU 11652	SU-11652	5-[(Z)-(5-chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide	InChI=1S/C22H27ClN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-	XPLJEFSRINKZLC-ATVHPVEESA-N	C22H27ClN4O2	N1C(=C(C(=C1C)C(=O)NCCN(CC)CC)C)/C=C/2\\C(NC3=C2C=C(C=C3)Cl)=O	414.929		chebi:38459	chebi:48611		reaxys	9364272;	;formula	C22H27ClN4O2;	;pmid	23920274
chebi:30489				trihydridosulfate(1-)		35.08982	H3S	sulfanuide	[H][S-]([H])[H]	H3S(-)	trihydridosulfate(1-)	[SH3](-)	XXFIIAJCQFUWKG-UHFFFAOYSA-N	InChI=1S/H3S/h1H3/q-1				gmelin	453999;	;formula	H3S
chebi:125632				[2-[[2-[(dimethylamino)methyl]phenyl]thio]-5-iodophenyl]methanol		C16H18INOS	WDZSPNFWRVITEJ-UHFFFAOYSA-N	399.291	InChI=1S/C16H18INOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3	CN(C)CC1=CC=CC=C1SC2=C(C=C(C=C2)I)CO		chebi:35683		lincs	LSM-37189;	;formula	C16H18INOS
chebi:31727				Isoamyl isovalerate		C10H20O2	InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3	CC(C)CCOC(=O)CC(C)C	Isoamyl isovalerate	XINCECQTMHSORG-UHFFFAOYSA-N	172.265		chebi:35748		cas	659-70-1;	;kegg	C12289;	;formula	C10H20O2
chebi:125726				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	C24H31Cl2N3O5S	544.493	InChI=1S/C24H31Cl2N3O5S/c1-15-11-29(16(2)14-30)24(31)18-6-5-7-21(27-35(4,32)33)23(18)34-22(15)13-28(3)12-17-8-9-19(25)20(26)10-17/h5-10,15-16,22,27,30H,11-14H2,1-4H3/t15-,16-,22-/m0/s1	DFZXWWYSPBEGFY-WCJKSRRJSA-N		chebi:35358		lincs	LSM-37295;	;formula	C24H31Cl2N3O5S
chebi:115752				N-[(4S,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		XCHGKOIROWQQCM-CKJXQJPGSA-N	InChI=1S/C23H36N4O5/c1-15-11-27(22(29)13-25(4)5)16(2)14-32-20-9-8-18(24-17(3)28)10-19(20)23(30)26(6)12-21(15)31-7/h8-10,15-16,21H,11-14H2,1-7H3,(H,24,28)/t15-,16-,21+/m0/s1	448.557	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	C23H36N4O5		chebi:24995		lincs	LSM-27209;	;formula	C23H36N4O5
chebi:65581				caribenol B		(2S,2aR,3S,5S,5aR,8S)-2,2a-dihydroxy-2,5,8-trimethyl-3-(2-methylprop-1-en-1-yl)-2a,3,4,5,5a,6,7,8-octahydroacenaphthylen-1(2H)-one	[H][C@]12CC[C@H](C)C3=C1[C@](O)([C@@H](C[C@@H]2C)C=C(C)C)[C@](C)(O)C3=O	C19H28O3	304.42380	InChI=1S/C19H28O3/c1-10(2)8-13-9-12(4)14-7-6-11(3)15-16(14)19(13,22)18(5,21)17(15)20/h8,11-14,21-22H,6-7,9H2,1-5H3/t11-,12-,13+,14+,18+,19+/m0/s1	UZKZXPWGNRCNCM-NDNLJYSTSA-N		chebi:51689	chebi:36130	chebi:26878		chemspider	23076462;	;pmid	17715964;	;formula	C19H28O3;	;reaxys	11167805
chebi:106576				N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C25H35N3O5S/c1-17-7-10-21(11-8-17)34(30,31)26-20-9-12-23-22(13-20)25(29)28(5)15-24(32-6)18(2)14-27(4)19(3)16-33-23/h7-13,18-19,24,26H,14-16H2,1-6H3/t18-,19+,24+/m0/s1	489.630	C25H35N3O5S	VNWCVAVKLIIMGX-XLNZFTOWSA-N		chebi:24995		lincs	LSM-17934;	;formula	C25H35N3O5S
chebi:118350				1-(4-chlorophenyl)-3-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		DFXHLBQSDWHRLL-UCNVEGJOSA-N	473.929	InChI=1S/C23H25ClFN5O3/c24-15-5-7-16(8-6-15)26-23(32)27-20-10-9-17(33-22(20)14-31)11-12-30-13-21(28-29-30)18-3-1-2-4-19(18)25/h1-8,13,17,20,22,31H,9-12,14H2,(H2,26,27,32)/t17-,20+,22+/m0/s1	C23H25ClFN5O3	C1C[C@H]([C@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=C3F)CO)NC(=O)NC4=CC=C(C=C4)Cl				lincs	LSM-29799;	;formula	C23H25ClFN5O3
chebi:16852		chebi:14204	chebi:23887	chebi:4699		L-dopaquinone		DOPAquinone	195.17210	Dopaquinone	InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1	N[C@@H](CC1=CC(=O)C(=O)C=C1)C(O)=O	C9H9NO4	L-dopaquinone	3-(3,4-dioxocyclohexa-1,5-dien-1-yl)-L-alanine	AHMIDUVKSGCHAU-LURJTMIESA-N	(S)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoate		chebi:132123		wikipedia	L-Dopaquinone;	;kegg	C00822;	;hmdb	HMDB01229;	;formula	C9H9NO4;	;cas	25520-73-4;	;reaxys	4182522;	;metacyc	DOPAQUINONE
chebi:100026				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		C28H35N3O6	ATPIYVGDEBDNGC-UFUIAINPSA-N	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NC5CCCCC5	509.595	InChI=1S/C28H35N3O6/c1-35-20-10-7-18(8-11-20)30-28(34)31-19-9-12-24-22(13-19)23-14-21(36-25(16-32)27(23)37-24)15-26(33)29-17-5-3-2-4-6-17/h7-13,17,21,23,25,27,32H,2-6,14-16H2,1H3,(H,29,33)(H2,30,31,34)/t21-,23-,25-,27+/m1/s1				lincs	LSM-11405;	;formula	C28H35N3O6
chebi:30763		chebi:20398	chebi:44949	chebi:1858		4-hydroxybenzoic acid		P-HYDROXYBENZOIC ACID	p-hydroxybenzoic acid	C7H6O3	4-hydroxybenzoic acid	p-salicylic acid	OC(=O)c1ccc(O)cc1	4-carboxyphenol	4-Hydroxybenzoic acid	FJKROLUGYXJWQN-UHFFFAOYSA-N	138.12074	InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)		chebi:25389		wikipedia	4-Hydroxybenzoic_acid;	;pdbechem	PHB;	;kegg	C00156;	;formula	C7H6O3;	;cas	99-96-7;	;ecmdb	ECMDB00500;	;reaxys	970950;	;beilstein	970950;	;hmdb	HMDB00500;	;ymdb	YMDB00495;	;gmelin	3102;	;drugbank	DB04242;	;knapsack	C00000856;	;pmid	17185273	24128482	24236566	22770225
chebi:61545				3-\{[2-(4-methoxyphenylsulfonyl)oxy]ethyl\}-5,5-dimethyldihydro-2(3H)-furanone		2-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl 4-methoxybenzenesulfonate	328.38100	COc1ccc(cc1)S(=O)(=O)OCCC1CC(C)(C)OC1=O	3-{[2-(4-methoxyphenylsulfonyl)oxy]ethyl}-5,5-dimethylbutyrolactone	InChI=1S/C15H20O6S/c1-15(2)10-11(14(16)21-15)8-9-20-22(17,18)13-6-4-12(19-3)5-7-13/h4-7,11H,8-10H2,1-3H3	XRUVELZYLVNPFK-UHFFFAOYSA-N	C15H20O6S		chebi:38094	chebi:22950		pmid	8075360;	;formula	C15H20O6S
chebi:66252				topopyrone A		InChI=1S/C18H9ClO7/c1-5-2-8(20)13-9(21)3-7-12(18(13)26-5)16(24)11-6(15(7)23)4-10(22)14(19)17(11)25/h2-4,21-22,25H,1H3	372.71300	KUCMIJRMIDNZCP-UHFFFAOYSA-N	C18H9ClO7	10-chloro-5,9,11-trihydroxy-2-methyl-4H-naphtho[2,3-h]chromene-4,7,12-trione	Cc1cc(=O)c2c(O)cc3C(=O)c4cc(O)c(Cl)c(O)c4C(=O)c3c2o1		chebi:25830		pmid	11099218	22462811	19097800	11099219;	;formula	C18H9ClO7;	;reaxys	8730620
chebi:70422				O10-natafuranamine		534.72930	FBMFMDSVTBIJPB-CKTRUMDJSA-N	C33H46N2O4	[H][C@@]12C[C@H](O)[C@@]3([H])[C@]4(C)CO[C@@]3(CC1=CC[C@]1(C)[C@]([H])([C@H](O)C[C@@]21C)[C@H](C)N(C)C)C=C[C@@H]4NC(=O)c1ccccc1	InChI=1S/C33H46N2O4/c1-20(35(5)6)27-25(37)18-32(4)23-16-24(36)28-30(2)19-39-33(28,17-22(23)12-14-31(27,32)3)15-13-26(30)34-29(38)21-10-8-7-9-11-21/h7-13,15,20,23-28,36-37H,14,16-19H2,1-6H3,(H,34,38)/t20-,23+,24-,25+,26-,27-,28-,30+,31+,32-,33+/m0/s1				pmid	20954721;	;formula	C33H46N2O4
chebi:121325				5-[(4-chlorophenyl)methylthio]-1,3,4-thiadiazol-2-amine		InChI=1S/C9H8ClN3S2/c10-7-3-1-6(2-4-7)5-14-9-13-12-8(11)15-9/h1-4H,5H2,(H2,11,12)	C1=CC(=CC=C1CSC2=NN=C(S2)N)Cl	C9H8ClN3S2	257.765	SPABJFQNGHSGMG-UHFFFAOYSA-N		chebi:35683		lincs	LSM-32768;	;formula	C9H8ClN3S2
chebi:77017				alpha-NAD(1-)		BAWFJGJZGIEFAR-OPDHFMQKSA-M	InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1	C21H26N7O14P2	NC(=O)c1ccc[n+](c1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	662.41770				pmid	23964689;	;formula	C21H26N7O14P2;	;metacyc	CPD-16008
chebi:42429		chebi:42425	chebi:32406		2,6-difluorobenzenesulfonamide		RVVVGGCOFWWDEL-UHFFFAOYSA-N	2,6-difluorobenzenesulfonamide	InChI=1S/C6H5F2NO2S/c7-4-2-1-3-5(8)6(4)12(9,10)11/h1-3H,(H2,9,10,11)	C6H5F2NO2S	2,6-DIFLUOROBENZENESULFONAMIDE	NS(=O)(=O)c1c(F)cccc1F	193.17225		chebi:35358		beilstein	2725401;	;drugbank	DB03270;	;pdbechem	FBT;	;formula	C6H5F2NO2S	193.17225
chebi:110046				1-[[(2S,3R)-8-(3-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		C26H33N5O4	YVWHEBSLRQSAGP-PMAPCBKXSA-N	479.572	InChI=1S/C26H33N5O4/c1-5-9-28-26(34)30(4)15-23-17(2)14-31(18(3)16-32)25(33)22-11-21(13-29-24(22)35-23)20-8-6-7-19(10-20)12-27/h6-8,10-11,13,17-18,23,32H,5,9,14-16H2,1-4H3,(H,28,34)/t17-,18-,23-/m1/s1	CCCNC(=O)N(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC(=C3)C#N)[C@H](C)CO)C				lincs	LSM-21473;	;formula	C26H33N5O4
chebi:53187				(C5Me5)2U[=N-2,6-(i-Pr)2C6H3](SePh)		839.82000	CC(C)c1cccc(C(C)C)c1N=[U]123456789([Se]c%10ccccc%10)C%10(C)C1(C)C2(C)C3(C)C4%10C.CC51C6(C)C7(C)C8(C)C91C	(benzeneselenolato)[(2,6-diisopropylphenyl)imino]bis[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]uranium	InChI=1S/C12H17N.2C10H15.C6H6Se.U/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;2*1-6-7(2)9(4)10(5)8(6)3;7-6-4-2-1-3-5-6;/h5-9H,1-4H3;2*1-5H3;1-5,7H;/q;;;;+1/p-1	C38H52NSeU	MGQZZLHXZFBICP-UHFFFAOYSA-M				formula	C38H52NSeU
chebi:34200				2,2',3,4',5,5'-Hexachloro-4-biphenylol		2,2',3,4',5,5'-Hexachloro-4-biphenylol	KVRQWFNZIYFJRU-UHFFFAOYSA-N	InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)12(19)11(18)10(5)17/h1-3,19H	Oc1c(Cl)cc(c(Cl)c1Cl)-c1cc(Cl)c(Cl)cc1Cl	C12H4Cl6O	376.878		chebi:27096		cas	145413-90-7;	;kegg	C14730;	;formula	C12H4Cl6O
chebi:63771				1-acyl-3-alpha-D-galactosyl-sn-glycerol		1-acyl-3-alpha-D-galactosyl-sn-glycerols	1-Oacyl-3-O-(alpha-D-galactosyl)-sn-glycerol	OC[C@H]1O[C@H](OC[C@H](O)COC([*])=O)[C@H](O)[C@@H](O)[C@H]1O	C11H20O9				formula	C11H20O9
chebi:132517				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc(PP-Dol)(2-)		(C5H8)n.C78H132N2O52P2	0.0	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc-diphosphodolichol		chebi:61944	chebi:57570		metacyc	CPD-5166;	;formula	(C5H8)n.C78H132N2O52P2
chebi:60633				tetraethyl [(3-hydroxy-2-pyridyl)amino]methanediphosphonate		395.32490	tetraethyl {[(3-hydroxypyridin-2-yl)amino]methylene}bis(phosphonate)	InChI=1S/C15H27NO7P2/c1-5-20-24(18,21-6-2)15(25(19,22-7-3)23-8-4)16-13-11-9-10-12-14(13)17/h9-12,15-17H,5-8H2,1-4H3	WCQVYBBYKGAMND-UHFFFAOYSA-N	CCOP(=O)(OCC)C(Nc1ccccc1O)P(=O)(OCC)OCC	[[(3-hydroxypyridin-2-yl)amino]methylene]bisphosphonic acid, tetraethyl ester	C15H27NO7P2	tetraethyl[(3-hydroxy-2-pyridyl)amino]methanediphosphonate				cas	144677-06-5;	;formula	C15H27NO7P2
chebi:34254				2-(S-Glutathionyl)acetyl glutathione		C22H34N6O13S2	QEJUVDVAWJBQIG-CYDGBPFRSA-N	InChI=1S/C22H34N6O13S2/c23-10(21(38)39)1-3-14(29)27-12(19(36)25-5-16(31)32)7-42-9-18(35)43-8-13(20(37)26-6-17(33)34)28-15(30)4-2-11(24)22(40)41/h10-13H,1-9,23-24H2,(H,25,36)(H,26,37)(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,38,39)(H,40,41)/t10-,11-,12-,13-/m0/s1	N[C@@H](CCC(=O)N[C@@H](CSCC(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O	654.671	2-(S-Glutathionyl)acetyl glutathione		chebi:16670		kegg	C14863;	;formula	C22H34N6O13S2
chebi:64889				1-acyl-2-hexadecanoyl-sn-glycero-3-phospho-1D-myo-inositol		C26H48O13PR	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)CCCCCCCCCCCCCCC)(=O)O)O	1-acyl-2-palmitoyl-sn-glycero-3-phospho-1D-myo-inositol	599.626		chebi:16749		formula	C26H48O13PR
chebi:86720				lignin cw compound-2024		884.3255355839999	InChI=1S/C48H52O16/c1-28(49)58-19-10-11-32-12-15-39(41(22-32)54-6)62-45(27-61-31(4)52)47(35-13-16-38(53-5)42(25-35)55-7)63-40-17-14-34(24-43(40)56-8)46-37(26-60-30(3)51)36-21-33(18-20-59-29(2)50)23-44(57-9)48(36)64-46/h10-18,20-25,37,45-47H,19,26-27H2,1-9H3/b11-10+,20-18+/t37-,45+,46+,47+/m0/s1	PUYMNTGCGLLFNE-KDRWVWMHSA-N	C48H52O16	CC(=O)OC/C=C/C=1C=CC(=C(C1)OC)O[C@H](COC(C)=O)[C@@H](C=2C=CC(=C(C2)OC)OC)OC=3C=CC(=CC3OC)[C@@H]4[C@@H](COC(C)=O)C=5C=C(/C=C/OC(C)=O)C=C(C5O4)OC				formula	C48H52O16
chebi:117416				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C21H25N3O6S	InChI=1S/C21H25N3O6S/c1-31(27,28)24-14-2-3-18-16(8-14)17-9-15(29-19(12-25)21(17)30-18)10-20(26)23-11-13-4-6-22-7-5-13/h2-8,15,17,19,21,24-25H,9-12H2,1H3,(H,23,26)/t15-,17-,19-,21+/m1/s1	IMSLJZJFFZYXRC-WELBPKCISA-N	447.507	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=NC=C4		chebi:35358		lincs	LSM-28865;	;formula	C21H25N3O6S
chebi:34247				2,6-di-tert-butyl-4-methylphenol		Butylated hydroxytoluene	2,6-Di-tert-butyl-p-cresol	Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C	C15H24O	BHT	2,6-Di-tert-butyl-1-hydroxy-4-methylbenzene	2,6-Bis(1,1-dimethylethyl)-4-methylphenol	220.35046	Butylhydroxytoluene	2,6-Di-tert-butyl-4-cresol	2,6-Di-t-butyl-4-methylphenol	NLZUEZXRPGMBCV-UHFFFAOYSA-N	InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3				wikipedia	Butylated_hydroxytoluene;	;beilstein	1911640;	;lincs	LSM-19020;	;kegg	C14693	D02413;	;formula	C15H24O;	;cas	128-37-0;	;pmid	24617543	11837686	24612426;	;reaxys	1911640
chebi:110543				1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4	InChI=1S/C33H43N5O4/c1-22(2)35-33(40)36-27-14-15-30-28(17-27)32(39)37(5)20-31(41-6)23(3)18-38(24(4)21-42-30)19-25-10-12-26(13-11-25)29-9-7-8-16-34-29/h7-17,22-24,31H,18-21H2,1-6H3,(H2,35,36,40)/t23-,24+,31-/m1/s1	C33H43N5O4	573.727	DZGZFXRKNSZUSK-ULPIOCOXSA-N		chebi:24995		lincs	LSM-21990;	;formula	C33H43N5O4
chebi:124273				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		InChI=1S/C24H36N4O5/c1-14(2)25-24(32)27(5)12-21-15(3)11-28(16(4)13-29)23(31)19-10-18(8-9-20(19)33-21)26-22(30)17-6-7-17/h8-10,14-17,21,29H,6-7,11-13H2,1-5H3,(H,25,32)(H,26,30)/t15-,16-,21-/m1/s1	460.567	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	NEXLFLQFCDOFIH-WHSLLNHNSA-N	C24H36N4O5				lincs	LSM-35715;	;formula	C24H36N4O5
chebi:110637				1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		DZGZFXRKNSZUSK-BKZGZDJESA-N	C33H43N5O4	573.727	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4	InChI=1S/C33H43N5O4/c1-22(2)35-33(40)36-27-14-15-30-28(17-27)32(39)37(5)20-31(41-6)23(3)18-38(24(4)21-42-30)19-25-10-12-26(13-11-25)29-9-7-8-16-34-29/h7-17,22-24,31H,18-21H2,1-6H3,(H2,35,36,40)/t23-,24+,31+/m0/s1		chebi:24995		lincs	LSM-22082;	;formula	C33H43N5O4
chebi:66186				talosin A		C21H20O9	C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@H](O)[C@@H]1O	InChI=1S/C21H20O9/c1-9-17(24)19(26)20(27)21(29-9)30-12-6-14(23)16-15(7-12)28-8-13(18(16)25)10-2-4-11(22)5-3-10/h2-9,17,19-24,26-27H,1H3/t9-,17+,19+,20+,21-/m0/s1	5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-deoxy-alpha-L-talopyranoside	416.37810	YRHHFFMCCMEVTR-GBXJYZSASA-N	genistein-7-alpha-L-6-deoxy-talopyranoside		chebi:74630	chebi:38755		agr	IND44209071;	;pmid	17191679	21586869	17191678	19214388;	;formula	C21H20O9;	;reaxys	11280209
chebi:85700				diacylglycerol 36:3		C39H70O5	618.9701	DG(36:3)	[*]OCC(CO[*])O[*]	diacylglycerol (36:3)		chebi:18035		formula	C39H70O5
chebi:132303				(8R,9S)-EET		(8R,9S)-epoxy-(5Z,11Z,14Z)-icosatrienoic acid	8R,9S-EET	C20H32O3	8R,9S-EpETrE	DBWQSCSXHFNTMO-QJVNBQAESA-N	8R,9S-epoxy-5Z,11Z,14Z-eicosatrienoic acid	C(CCC)C/C=C\\C/C=C\\C[C@H]1[C@@H](C/C=C\\CCCC(O)=O)O1	(5Z)-7-{(2R,3S)-3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoic acid	InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-/t18-,19+/m0/s1	8(R),9(S)-EET	(8R,9S)-EpETrE	320.467	(8R,9S)-epoxy-(5Z,11Z,14Z)-eicosatrienoic acid		chebi:34490		reaxys	4697203;	;pmid	15084647	20972997	9606961	7840649	22628547;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03080018
chebi:15787		chebi:4416	chebi:14118	chebi:23633		deoxylimonoic acid D-ring-lactone		BQKCYOXFBVKBDA-DYNITIQCSA-N	Deoxylimononic acid D-ring-lactone	InChI=1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/t16-,18-,19-,23-,25+,26+/m0/s1	[H][C@@]1(CC(O)=O)OC(C)(C)[C@]([H])(CC(O)=O)[C@@]1(CO)[C@@]1([H])CC[C@@]2(C)[C@@H](OC(=O)CC2=C1C)c1ccoc1	490.54280	C26H34O9	deoxylimononic acid D-ring-lactone	2,2'-[(2S,3R,4R)-3-[(1R,6S,8aR)-1-(3-furyl)-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-2-benzopyran-6-yl]-3-(hydroxymethyl)-5,5-dimethyltetrahydrofuran-2,4-diyl]diacetic acid		chebi:15734	chebi:25000	chebi:35692		kegg	C04251;	;formula	C26H34O9
chebi:63849				(24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al		InChI=1S/C27H46O5/c1-15(5-8-22(30)16(2)14-28)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h14-25,29-32H,5-13H2,1-4H3/t15-,16?,17+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1	MZWYIFQIBJLCBI-CJKJGBPISA-N	3alpha,7alpha,12alpha,24(S)-tetrahydroxy-5beta-cholestan-27-al	(24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C=O	450.65110	C27H46O5		chebi:48735		formula	C27H46O5
chebi:88782				DG(14:1(9Z)/18:2(9Z,12Z)/0:0)		DG(32:3)	Diacylglycerol	DAG(14:1n5/18:2n6)	Diglyceride	DG(14:1n5/18:2n6)	DAG(32:3)	DAG(14:1w5/18:2w6)	DAG(14:1/18:2)	Diacylglycerol(14:1w5/18:2w6)	C35H62O5	562.865	InChI=1S/C35H62O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h10-13,16-17,33,36H,3-9,14-15,18-32H2,1-2H3/b12-10-,13-11-,17-16-/t33-/m0/s1	Diacylglycerol(14:1n5/18:2n6)	DG(14:1/18:2)	CJKXGRSGRKUWTH-LBWIYNPJSA-N	1-Myristoleoyl-2-linoleoyl-sn-glycerol	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	DG(14:1w5/18:2w6)	(2S)-1-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate	Diacylglycerol(32:3)	Diacylglycerol(14:1/18:2)		chebi:18035		hmdb	HMDB07045;	;pmid	20671299;	;formula	C35H62O5
chebi:30935		chebi:20194	chebi:88256	chebi:1662	chebi:45128		3-phosphonopyruvic acid		2-oxo-3-phosphonopropionic acid	PHOSPHONOPYRUVATE	OC(=O)C(=O)CP(O)(O)=O	CHDDAVCOAOFSLD-UHFFFAOYSA-N	2-oxo-3-phosphonopropanoate	3-Phosphonopyruvate	168.04196	2-oxo-3-phosphonopropanoic acid	3-phosphonopyruvic acid	C3H5O6P	InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)		chebi:35910		pdbechem	PPR;	;kegg	C02798;	;chemspider	10709816;	;formula	C3H5O6P;	;beilstein	3539337;	;drugbank	DB02522;	;reaxys	3539337;	;knapsack	C00000801
chebi:72964				N-octadecanoylsphingosine 1-phosphate(2-)		N-stearoylsphing-4-enine 1-phosphate(2-)	N-octadecanoylsphing-4-enine 1-phosphate	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])([O-])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	ZQQLMECVOXKFJK-NXCSZAMKSA-L	N-stearoylsphingosine 1-phosphate(2-)	InChI=1S/C36H72NO6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38H,3-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42)/p-2/b31-29+/t34-,35+/m0/s1	N-(octadecanoyl)sphing-4-enine 1-phosphate	C36H70NO6P	(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl phosphate	643.91790	CerP(d18:1/18:0)		chebi:57674		formula	C36H70NO6P
chebi:99266				2-[(2S,4aR,12aR)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide		GYVRMNXHBKDJFJ-LBGGBARHSA-N	CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@H](O4)CC(=O)NCC5=CC=CC=C5OC)N(C3=O)C	InChI=1S/C31H35N3O7S/c1-20-8-12-24(13-9-20)42(37,38)33-22-10-15-28-25(16-22)31(36)34(2)26-14-11-23(41-29(26)19-40-28)17-30(35)32-18-21-6-4-5-7-27(21)39-3/h4-10,12-13,15-16,23,26,29,33H,11,14,17-19H2,1-3H3,(H,32,35)/t23-,26+,29-/m0/s1	593.693	C31H35N3O7S		chebi:35358		lincs	LSM-10645;	;formula	C31H35N3O7S
chebi:121796				2-[(3-cyano-6-cyclopropyl-4-thiophen-2-yl-2-pyridinyl)thio]acetamide		C15H13N3OS2	ZLJVVAGJGBXEHR-UHFFFAOYSA-N	C1CC1C2=NC(=C(C(=C2)C3=CC=CS3)C#N)SCC(=O)N	InChI=1S/C15H13N3OS2/c16-7-11-10(13-2-1-5-20-13)6-12(9-3-4-9)18-15(11)21-8-14(17)19/h1-2,5-6,9H,3-4,8H2,(H2,17,19)	315.416		chebi:35683		lincs	LSM-33239;	;formula	C15H13N3OS2
chebi:9367				swainsonine		Swainsonine	[H][C@]12[C@H](O)CCCN1C[C@@H](O)[C@H]2O	FXUAIOOAOAVCGD-WCTZXXKLSA-N	tridolgosir	InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7-,8-/m1/s1	173.20960	C8H15NO3				wikipedia	Swainsonine;	;pdbechem	SWA;	;kegg	C10173;	;formula	C8H15NO3;	;cas	72741-87-8;	;drugbank	DB02034;	;pmid	22544335	22578623	22281718;	;knapsack	C00002075;	;reaxys	4175740
chebi:92995				5-(3-methoxyphenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine		HTGWZEXCLHOICY-UHFFFAOYSA-N	356.428	InChI=1S/C15H12N6OS2/c1-21-15(18-19-20-21)24-14-12-11(7-23-13(12)16-8-17-14)9-4-3-5-10(6-9)22-2/h3-8H,1-2H3	CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC(=CC=C4)OC	C15H12N6OS2		chebi:35683		lincs	LSM-3261;	;formula	C15H12N6OS2
chebi:100911				(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyridin-4-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCCC5=CC=NC=C5	InChI=1S/C34H35N5O3S/c1-34(2,3)43(42)39-22-28-20-29(33(41)37-17-13-23-11-15-36-16-12-23)38-32(31(28)30(39)14-18-40)27-6-4-5-26(19-27)25-9-7-24(21-35)8-10-25/h4-12,15-16,19-20,30,40H,13-14,17-18,22H2,1-3H3,(H,37,41)/t30-,43-/m1/s1	593.741	SEESJXJXYIRQQP-QHKNHCAJSA-N	C34H35N5O3S		chebi:18379		lincs	LSM-12285;	;formula	C34H35N5O3S
chebi:115363				N-[(4R,7S,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CC3	InChI=1S/C23H33N3O5/c1-14-11-26(22(28)17-6-7-17)15(2)13-31-20-9-8-18(24-16(3)27)10-19(20)23(29)25(4)12-21(14)30-5/h8-10,14-15,17,21H,6-7,11-13H2,1-5H3,(H,24,27)/t14-,15+,21-/m0/s1	431.526	C23H33N3O5	OTZAREIZRHIYQA-ZSDSOXJFSA-N		chebi:24995		lincs	LSM-26820;	;formula	C23H33N3O5
chebi:44147				MENAQUINONE-9		MENAQUINONE-9	785.23320	2-methyl-3-[(2E,6E,10E,14E,18E,22E,26Z,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]naphthalene-1,4-dione	C56H80O2	WCRXHNIUHQUASO-ABFXHILCSA-N	menaquinone with nine isoprene units	[H]c1c([H])c([H])c2C(=O)C(=C(C(=O)c2c1[H])C([H])([H])[H])C([H])([H])C(\\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\\[H])=C(\\C([H])([H])[H])C([H])([H])C([H])([H])C(\\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]	InChI=1S/C56H80O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26-,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+		chebi:16374		pdbechem	MQ9;	;formula	C56H80O2
chebi:124492				4-chloro-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		C28H33ClN4O5S	573.106	InChI=1S/C28H33ClN4O5S/c1-19-15-33(20(2)18-34)28(35)25-14-23(31-39(36,37)24-7-4-22(29)5-8-24)6-9-26(25)38-27(19)17-32(3)16-21-10-12-30-13-11-21/h4-14,19-20,27,31,34H,15-18H2,1-3H3/t19-,20+,27-/m1/s1	RTDBYDGQKCGXQZ-IOKPGSKQSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO		chebi:35358		lincs	LSM-35934;	;formula	C28H33ClN4O5S
chebi:109841				4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-5-methyl-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester		390.526	InChI=1S/C18H22N4O2S2/c1-5-24-18(23)15-11(2)14-16(20-10-21-17(14)26-15)19-9-12(22(3)4)13-7-6-8-25-13/h6-8,10,12H,5,9H2,1-4H3,(H,19,20,21)	C18H22N4O2S2	CCOC(=O)C1=C(C2=C(N=CN=C2S1)NCC(C3=CC=CS3)N(C)C)C	JZEWNXLPVCBZMQ-UHFFFAOYSA-N				lincs	LSM-21269;	;formula	C18H22N4O2S2
chebi:17038		chebi:1306	chebi:52361	chebi:19811	chebi:11663		fecosterol		398.66420	5alpha-ergosta-8,24(28)-dien-3beta-ol	InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1	delta-8(24),28-Ergostadienol	24-methylidene-5alpha-cholest-8-en-3beta-ol	24-Methylene-5alpha-cholest-8-en-3beta-ol	C28H46O	24-methylene-5alpha-cholest-8-en-3beta-ol	SLQKYSPHBZMASJ-QKPORZECSA-N	[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)C2	24-methylene-cholest-8-en-3beta-ol		chebi:35348		beilstein	3220148;	;kegg	C04525;	;formula	C28H46O	398.66420;	;lipid_maps_instance	LMST01030095;	;cas	516-86-9;	;metacyc	FECOSTEROL;	;knapsack	C00023751;	;pmid	20946868	378990
chebi:115005				N,N'-diphenylcarbamimidothioic acid [1-(3-methylphenyl)-2,5-dioxo-3-pyrrolidinyl] ester		InChI=1S/C24H21N3O2S/c1-17-9-8-14-20(15-17)27-22(28)16-21(23(27)29)30-24(25-18-10-4-2-5-11-18)26-19-12-6-3-7-13-19/h2-15,21H,16H2,1H3,(H,25,26)	415.509	GPPXCGOIFIIHAR-UHFFFAOYSA-N	C24H21N3O2S	CC1=CC(=CC=C1)N2C(=O)CC(C2=O)SC(=NC3=CC=CC=C3)NC4=CC=CC=C4				lincs	LSM-26467;	;formula	C24H21N3O2S
chebi:98972				1-[(2R,3R,6R)-6-[2-(4-cyclopropyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2,5-difluorophenyl)urea		C20H25F2N5O3	InChI=1S/C20H25F2N5O3/c21-13-3-5-15(22)17(9-13)24-20(29)23-16-6-4-14(30-19(16)11-28)7-8-27-10-18(25-26-27)12-1-2-12/h3,5,9-10,12,14,16,19,28H,1-2,4,6-8,11H2,(H2,23,24,29)/t14-,16-,19+/m1/s1	HBSXUOUHADHDTK-OGWOLHLISA-N	421.442	C1C[C@H]([C@@H](O[C@H]1CCN2C=C(N=N2)C3CC3)CO)NC(=O)NC4=C(C=CC(=C4)F)F				lincs	LSM-10351;	;formula	C20H25F2N5O3
chebi:129943				(1R,5S)-7-[4-(3-pyridinyl)phenyl]-6-[[3-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane		BNXVHJZPEONXPF-AIZNXBIQSA-N	C24H22F3N3	409.448	C1[C@@H]2C([C@@H](N2CC3=CC(=CC=C3)C(F)(F)F)CN1)C4=CC=C(C=C4)C5=CN=CC=C5	InChI=1S/C24H22F3N3/c25-24(26,27)20-5-1-3-16(11-20)15-30-21-13-29-14-22(30)23(21)18-8-6-17(7-9-18)19-4-2-10-28-12-19/h1-12,21-23,29H,13-15H2/t21-,22+,23?				lincs	LSM-41494;	;formula	C24H22F3N3
chebi:79769				(17Z)-3,11-dioxopregna-4,17(20)-dien-21-oic acid methyl ester		InChI=1S/C22H28O4/c1-21-9-8-15(23)10-13(21)4-6-16-17-7-5-14(11-19(25)26-3)22(17,2)12-18(24)20(16)21/h10-11,16-17,20H,4-9,12H2,1-3H3/b14-11-/t16-,17-,20+,21-,22+/m0/s1	356.45530	COC(=O)\\C=C1\\CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	MVLYYRYIEZOWIZ-FLMHVLNXSA-N	methyl (17Z)-3,11-dioxopregna-4,17-dien-21-oate	C22H28O4		chebi:47909	chebi:47787	chebi:25248		cas	1474-15-3;	;kegg	C15267;	;reaxys	3224028;	;formula	C22H28O4
chebi:86614				Erone		InChI=1S/C17H18O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16,18-19H,10H2,1-2H3	BUJCVBRLTBAYCW-UHFFFAOYSA-N	COC1=CC=CC=C1OC(CO)C(C=2C=CC(=C(C2)OC)O)=O	318.110338296	C17H18O6		chebi:76224		formula	C17H18O6
chebi:91516				LSM-1300		C22H28N2O7S	InChI=1S/C22H28N2O7S/c1-3-18(21(25)23-20-15-7-12-6-13(9-15)10-16(20)8-12)31-22(26)14-4-5-19(32(2,29)30)17(11-14)24(27)28/h4-5,11-13,15-16,18,20H,3,6-10H2,1-2H3,(H,23,25)	CCC(C(=O)NC1C2CC3CC1CC(C2)C3)OC(=O)C4=CC(=C(C=C4)S(=O)(=O)C)[N+](=O)[O-]	464.534	OKEYLXGAJZVHLC-UHFFFAOYSA-N		chebi:25553		lincs	LSM-1300;	;formula	C22H28N2O7S
chebi:110063				(2S)-2-[(4R,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		IGKRWIJRXULJPM-LLGFUMIMSA-N	C22H27N3O4S	InChI=1S/C22H27N3O4S/c1-16-14-25(17(2)15-26)30(27,28)22-7-6-19(5-4-18-8-10-24-11-9-18)12-20(22)29-21(16)13-23-3/h6-12,16-17,21,23,26H,13-15H2,1-3H3/t16-,17+,21-/m1/s1	429.534	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@@H]1CNC)[C@@H](C)CO		chebi:35618		lincs	LSM-21490;	;formula	C22H27N3O4S
chebi:67917				19alpha-hydroxyasiatic acid-28-O-beta-D-glucopyrannoside		InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,31+,32+,33-,34-,35-,36+/m1/s1	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1-O-[(2alpha,3beta)-2,3,19,23-tetrahydroxy-28-oxours-12-en-28-yl]-beta-D-glucopyranose	C36H58O11	nigaichigoside F1	WKKBYJLXSKPKSC-JVJIQXRHSA-N	666.83910		chebi:22798		reaxys	5370152;	;formula	C36H58O11;	;pmid	21384845
chebi:37781				cimicifoetiside		cimicifoetisides	cimicifoetiside		chebi:37782		formula	
chebi:2085				5-Methoxy-3-hydroxyanthranilate		5-Methoxy-3-hydroxyanthranilate	C8H9NO4	183.162	NTAPPSMRVZNEPP-UHFFFAOYSA-N	COc1cc(O)c(N)c(c1)C(O)=O	InChI=1S/C8H9NO4/c1-13-4-2-5(8(11)12)7(9)6(10)3-4/h2-3,10H,9H2,1H3,(H,11,12)	5-Methoxy-3-hydroxyanthranilic acid		chebi:25238		kegg	C11466;	;formula	C8H9NO4
chebi:87783				(25R)-3beta-hydroxycholest-5-en-7-one-26-oic acid		InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-22,24,28H,5-14H2,1-4H3,(H,30,31)/t16-,17-,19+,20-,21+,22+,24+,26+,27-/m1/s1	(25R)-3beta-hydroxycholest-5-en-7-one-26-oic acid	C27H42O4	(3beta,25R)-3-hydroxy-7-oxocholest-5-en-26-oic acid	430.621	QOEPZHFZXUROGV-BXDHRDAUSA-N	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C=C2C[C@H](C1)O)=O)[H])(CC[C@@]4([C@H](C)CCC[C@@H](C)C(O)=O)[H])[H])C)[H])C		chebi:25384	chebi:47789	chebi:35348		pmid	21411718;	;formula	C27H42O4;	;reaxys	22179398
chebi:33509		chebi:22597	chebi:22596		arabinonic acid		C5H10O6		chebi:33753		formula	C5H10O6
chebi:77509				2,2,4,6,6-pentamethylheptane		VKPSKYDESGTTFR-UHFFFAOYSA-N	2,2,4,6,6-pentamethylheptane	InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3	C12H26	CC(CC(C)(C)C)CC(C)(C)C	170.33480		chebi:18310		cas	13475-82-6;	;reaxys	1731750;	;formula	C12H26
chebi:117524				2-[(1S,3S,4aS,9aR)-6-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)O	427.405	InChI=1S/C22H21NO8/c24-9-19-21-15(7-13(30-19)8-20(25)26)14-6-12(2-4-16(14)31-21)23-22(27)11-1-3-17-18(5-11)29-10-28-17/h1-6,13,15,19,21,24H,7-10H2,(H,23,27)(H,25,26)/t13-,15-,19-,21+/m0/s1	FNDPGVQZUOXHHT-QDTKGZOSSA-N	C22H21NO8				lincs	LSM-28973;	;formula	C22H21NO8
chebi:97076				2-[(1R,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide		InChI=1S/C31H35N3O5/c1-34(2)18-30(37)33-23-12-13-27-25(14-23)26-15-24(38-28(19-35)31(26)39-27)16-29(36)32-17-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-14,24,26,28,31,35H,15-19H2,1-2H3,(H,32,36)(H,33,37)/t24-,26+,28+,31-/m0/s1	BRDKARYWUSDFKE-FLOWCNPBSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	529.628	C31H35N3O5				lincs	LSM-8455;	;formula	C31H35N3O5
chebi:116447				1,7,7-trimethyl-N,N-bis(2-methylpropyl)-2-oxo-4-bicyclo[2.2.1]heptanecarboxamide		CC(C)CN(CC(C)C)C(=O)C12CCC(C1(C)C)(C(=O)C2)C	HNHQJGPQHLCTSC-UHFFFAOYSA-N	InChI=1S/C19H33NO2/c1-13(2)11-20(12-14(3)4)16(22)19-9-8-18(7,15(21)10-19)17(19,5)6/h13-14H,8-12H2,1-7H3	C19H33NO2	307.472				lincs	LSM-27901;	;formula	C19H33NO2
chebi:8382				prednisone		Dehydrocortisone	XOFYZVNMUHMLCC-ZPOLXVRWSA-N	prednisona	prednisone	17,21-dihydroxypregna-1,4-diene-3,11,20-trione	prednison	17,21-Dihydroxypregna-1,4-diene-3,11,20-trione	358.42810	C21H26O5	[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO	InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1	prednisonum	1,4-Pregnadiene-17alpha,21-diol-3,11,20-trione	1,2-Dehydrocortisone		chebi:36885	chebi:77166	chebi:47787		wikipedia	Prednisone;	;cas	53-03-2;	;kegg	C07370;	;formula	C21H26O5;	;drugbank	DB00635;	;beilstein	2065301;	;patent	US3134718	US2837464	US2579479	US2897216;	;pmid	15859934	18971570	10438974	23093541	23395281;	;reaxys	2065301
chebi:102365				2-[(1S,3R,4aR,9aS)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		BVQWYDMOVFWUGX-DOSUHQCWSA-N	COC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4	412.437	InChI=1S/C22H24N2O6/c1-28-20(26)11-15-10-17-16-9-14(24-22(27)23-13-5-3-2-4-6-13)7-8-18(16)30-21(17)19(12-25)29-15/h2-9,15,17,19,21,25H,10-12H2,1H3,(H2,23,24,27)/t15-,17-,19+,21+/m1/s1	C22H24N2O6				lincs	LSM-13717;	;formula	C22H24N2O6
chebi:72289				elvitegravir		GS 9137	GS-9137	6-(3-chloro-2-fluorobenzyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid	JUZYLCPPVHEVSV-LJQANCHMSA-N	C23H23ClFNO5	elvitegravir	elvitegravirum	COc1cc2n(cc(C(O)=O)c(=O)c2cc1Cc1cccc(Cl)c1F)[C@H](CO)C(C)C	447.88400	InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1		chebi:26512	chebi:35618		wikipedia	Elvitegravir;	;lincs	LSM-5647;	;kegg	D06677;	;formula	C23H23ClFNO5;	;cas	697761-98-1;	;patent	WO2010137032	WO2011004389	WO2009089263;	;pmid	22789987	23372110	22347806	22197635	20040702	23231029	23123342	23341902	22766666	21044030	23028968	23337366	23253887	22571404	23136357	22886031	22321026	21505303	23114768	22015077	22256860	22992351;	;reaxys	10609264
chebi:49536				beta-cellopentaose		beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp	C30H52O26	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	beta-D-glucosyl-(1->4)-beta-D-glucosyl-(1->4)-beta-D-glucosyl-(1->4)-beta-D-glucosyl-(1->4)-beta-D-glucose	beta-D-Glc-(1->4)-beta-D-Glc-(1->4)-beta-D-Glc-(1->4)-beta-D-Glc-(1->4)-beta-D-Glc	828.71830	InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29+,30+/m1/s1	FTNIPWXXIGNQQF-FFFJRYSISA-N	beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose		chebi:62976		pdbechem	CE5;	;kegg	C06218;	;reaxys	7161318;	;formula	C30H52O26
chebi:96790				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		430.545	InChI=1S/C22H34N6O3/c1-17-12-27(18(2)15-29)22(30)7-5-9-28-20(11-24-25-28)16-31-21(17)14-26(3)13-19-6-4-8-23-10-19/h4,6,8,10-11,17-18,21,29H,5,7,9,12-16H2,1-3H3/t17-,18-,21-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CN=CC=C3)[C@H](C)CO	C22H34N6O3	BVMGYWBUQYFDAA-DBXWQHBBSA-N		chebi:24995		lincs	LSM-8169;	;formula	C22H34N6O3
chebi:60398				3,4-di-O-methyl-alpha-L-rhamnose		192.20960	3,4-di-O-methyl-alpha-L-rhamnopyranose	BTLHIWBHHPKNFQ-GWVFRZDISA-N	C8H16O5	6-deoxy-3,4-di-O-methyl-alpha-L-mannopyranose	CO[C@H]1[C@H](C)O[C@@H](O)[C@H](O)[C@@H]1OC	InChI=1S/C8H16O5/c1-4-6(11-2)7(12-3)5(9)8(10)13-4/h4-10H,1-3H3/t4-,5+,6-,7-,8+/m0/s1				beilstein	2354336;	;pmid	8025677;	;formula	C8H16O5
chebi:48438				pyrimidinecarboxamide		pyrimidinecarboxamides		chebi:29347		formula	
chebi:73481		chebi:29521		asukamycin		SSHVAUUEPNULMP-JHWDTTIQSA-N	Asukamycin	OC1=C(NC(=O)\\C=C\\C=C\\C=C\\[C@]2(O)C=C(NC(=O)\\C=C\\C=C\\C=C\\C3CCCCC3)C(=O)[C@H]3O[C@@H]23)C(=O)CC1	(2E,4E,6E)-7-cyclohexyl-N-[(1S,5S,6R)-5-hydroxy-5-{(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)amino]-7-oxohepta-1,3,5-trien-1-yl}-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]hepta-2,4,6-trienamide	asukamycin A1	546.61090	C31H34N2O7	InChI=1S/C31H34N2O7/c34-23-17-18-24(35)27(23)33-26(37)16-10-3-4-11-19-31(39)20-22(28(38)29-30(31)40-29)32-25(36)15-9-2-1-6-12-21-13-7-5-8-14-21/h1-4,6,9-12,15-16,19-21,29-30,34,39H,5,7-8,13-14,17-18H2,(H,32,36)(H,33,37)/b2-1+,4-3+,12-6+,15-9+,16-10+,19-11+/t29-,30-,31+/m1/s1	AM 1042		chebi:51751	chebi:32955	chebi:26878		beilstein	3639742;	;kegg	C12099;	;formula	C31H34N2O7;	;pmcid	PMC3513075;	;cas	61116-33-4;	;patent	US4226879;	;pmid	22555913	15038738	21854515	20522559	993129	16816183	3553432	19787206;	;knapsack	C00018105;	;reaxys	6674537
chebi:9234				Spiradine A		C20H25NO2	C[C@]12CN3C4C5C[C@@H]6C(=C)C[C@]55C[C@]3(O)[C@H]1[C@@]4(CCC2)[C@@H]5C6=O	YWJLOJZDBLDKSA-MLJITFGKSA-N	Spiradine A	311.419	InChI=1S/C20H25NO2/c1-10-7-18-8-20(23)16-17(2)4-3-5-19(16)14(18)13(22)11(10)6-12(18)15(19)21(20)9-17/h11-12,14-16,23H,1,3-9H2,2H3/t11-,12?,14-,15?,16-,17+,18+,19+,20+/m1/s1				cas	19741-46-9;	;kegg	C08708;	;knapsack	C00001664;	;formula	C20H25NO2
chebi:38286				1-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-1,2-dicarba-closo-dodecaborane(12)		InChI=1S/C8H20B10N4/c1-3-4(5(19)22-6(20)21-3)2-8-7-9(8)11(7)12(7)10(7,8)14(8)13(8,9)15(9,11)17(11,12)16(10,12,14)18(13,14,15)17/h7,9-18H,2H2,1H3,(H4,19,20,21,22)	[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]822([H])[C]933([H])[B]%1045([H])[C]6123Cc1c(C)nc(N)nc1N	5-{[1,2-dicarba-closo-dodecaboran(12)-1-yl]methyl}-6-methylpyrimidine-2,4-diamine	280.38136	KWXMVDFGVQUJHY-UHFFFAOYSA-N	C8H20B10N4	2,4-DIAMINO-5-(1-O-CARBORANYLMETHYL)-6-METHYLPYRIMIDINE				pdbechem	34B;	;formula	C8H20B10N4
chebi:58642				2,3-dihydroxy-trans-cinnamate		InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/p-1/b5-4+	(2E)-3-(2,3-dihydroxyphenyl)prop-2-enoate	Oc1cccc(\\C=C\\C([O-])=O)c1O	SIUKXCMDYPYCLH-SNAWJCMRSA-M	179.14950	C9H7O4		chebi:36091		formula	C9H7O4
chebi:77043				2-bromo-N-carbamoyl-3-methylbutanamide		InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)	223.06800	CMCCHHWTTBEZNM-UHFFFAOYSA-N	CC(C)C(Br)C(=O)NC(N)=O	C6H11BrN2O2	Bromovalerylurea				cas	496-67-3;	;kegg	D01391	C12829;	;formula	C6H11BrN2O2
chebi:64284				1,4-dihydroxy-6-naphthoic acid		204.17880	HVZYIHBMRFYBRI-UHFFFAOYSA-N	C11H8O4	InChI=1S/C11H8O4/c12-9-3-4-10(13)8-5-6(11(14)15)1-2-7(8)9/h1-5,12-13H,(H,14,15)	5,8-dihydroxy-2-naphthoic acid	OC(=O)c1ccc2c(O)ccc(O)c2c1		chebi:25384		kegg	C17018;	;reaxys	19930666;	;formula	C11H8O4
chebi:70282				Epoxypholamin B		InChI=1S/C22H32O4/c1-13-6-7-16-20(3,12-23)8-5-9-21(16,4)15(13)11-22-17(24)10-14(2)18(25)19(22)26-22/h6,10,15-17,19,23-24H,5,7-9,11-12H2,1-4H3/t15-,16-,17+,19+,20-,21+,22-/m0/s1	[H][C@]12O[C@@]1(C[C@H]1C(C)=CC[C@@]3([H])[C@](C)(CO)CCC[C@]13C)[C@H](O)C=C(C)C2=O	C22H32O4	360.48710	FAIIGEDAADKTII-OJXKLFIISA-N		chebi:51689	chebi:47985		pmid	21114274;	;formula	C22H32O4
chebi:27931		chebi:25146	chebi:43937	chebi:6672		alpha-maltotriose		alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose	InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-/m1/s1	MALTOTRIOSE	Amylotriose	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	FYGDTMLNYKFZSV-PXXRMHSHSA-N	alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp	504.43710	C18H32O16	alpha-maltotriose	Maltotriose				beilstein	1275025;	;drugbank	DB03277;	;pdbechem	MLR;	;kegg	C01835;	;formula	C18H32O16
chebi:85690				diacylglycerol 33:1		DG(33:1)	580.9221	C36H68O5	diacylglycerol (33:1)	[*]OCC(CO[*])O[*]		chebi:18035		formula	C36H68O5
chebi:116648				N-(3-bicyclo[2.2.1]heptanyl)-3-bromo-4-methoxybenzenesulfonamide		C14H18BrNO3S	JRVCVQJAFKBAPN-UHFFFAOYSA-N	COC1=C(C=C(C=C1)S(=O)(=O)NC2CC3CCC2C3)Br	360.268	InChI=1S/C14H18BrNO3S/c1-19-14-5-4-11(8-12(14)15)20(17,18)16-13-7-9-2-3-10(13)6-9/h4-5,8-10,13,16H,2-3,6-7H2,1H3				lincs	LSM-28103;	;formula	C14H18BrNO3S
chebi:39168				(E)-imidacloprid		InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)	YWTYJOPNNQFBPC-UHFFFAOYSA-N	[O-][N+](=O)\\N=C1/NCCN1Cc1ccc(Cl)nc1	255.66100	(2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine	C9H10ClN5O2		chebi:5870		cas	138261-41-3;	;beilstein	8069674;	;pdbechem	IM4;	;kegg	C11110;	;formula	C9H10ClN5O2
chebi:130478				(6R,7S,8R)-8-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-7-[4-(3-phenylprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C28H30N2O4	458.550	InChI=1S/C28H30N2O4/c31-19-25-27(22-11-9-21(10-12-22)8-4-7-20-5-2-1-3-6-20)24-17-29(18-26(32)30(24)25)28(33)23-13-15-34-16-14-23/h1-3,5-6,9-12,23-25,27,31H,7,13-19H2/t24-,25-,27-/m0/s1	OTPKLDQQMJMGEP-KLJDGLGGSA-N	C1COCCC1C(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5=CC=CC=C5				lincs	LSM-42027;	;formula	C28H30N2O4
chebi:124849				1-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		454.563	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)C)[C@H](C)CO	C25H34N4O4	InChI=1S/C25H34N4O4/c1-17-14-29(18(2)16-30)24(31)13-19-12-21(10-11-22(19)33-23(17)15-28(3)4)27-25(32)26-20-8-6-5-7-9-20/h5-12,17-18,23,30H,13-16H2,1-4H3,(H2,26,27,32)/t17-,18+,23-/m0/s1	VPMPLFBICILMPX-IXFSTUDKSA-N				lincs	LSM-36291;	;formula	C25H34N4O4
chebi:69709				Nocazine B		COc1ccc(cc1)C=c1c(OC)nc(=Cc2ccccc2)c(=O)n1C	C21H20N2O3	348.39510	InChI=1S/C21H20N2O3/c1-23-19(14-16-9-11-17(25-2)12-10-16)20(26-3)22-18(21(23)24)13-15-7-5-4-6-8-15/h4-14H,1-3H3/b18-13-,19-14-	(3Z,6Z)-3-benzylidene-5-methoxy-6-(4-methoxybenzylidene)-1-methyl-1,6-dihydropyrazin-2(3H)-one	NCBOROGHSUXZPE-SXQSXHJWSA-N		chebi:35618		pmid	21958359;	;formula	C21H20N2O3
chebi:31720				Iproheptine hydrochloride		Iproheptine hydrochloride	C11H26N.Cl				cas	4013-92-7;	;kegg	D01515;	;formula	C11H26N.Cl
chebi:118770				N-[(2S,3R,6S)-6-[2-(4-cyclopropyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzenesulfonamide		InChI=1S/C19H25FN4O4S/c20-14-3-6-16(7-4-14)29(26,27)22-17-8-5-15(28-19(17)12-25)9-10-24-11-18(21-23-24)13-1-2-13/h3-4,6-7,11,13,15,17,19,22,25H,1-2,5,8-10,12H2/t15-,17+,19+/m0/s1	424.491	C1C[C@H]([C@H](O[C@@H]1CCN2C=C(N=N2)C3CC3)CO)NS(=O)(=O)C4=CC=C(C=C4)F	C19H25FN4O4S	DBHQDXKAYSPQOJ-KVSKMBFKSA-N				lincs	LSM-30219;	;formula	C19H25FN4O4S
chebi:88350				2-phosphoglycerate(3-)		InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3	3-hydroxy-2-(phosphonatooxy)propanoate	C(C(CO)OP(=O)([O-])[O-])([O-])=O	183.034	C3H4O7P	GXIURPTVHJPJLF-UHFFFAOYSA-K	2-phosphonatoglycerate(3-)		chebi:61304		formula	C3H4O7P
chebi:4029				Cycloprotobuxine C		400.684	CN[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C)[C@H](C)N(C)C	Cycloprotobuxine C	C27H48N2	PLKVWYPBRRRIQG-QGSMACLHSA-N	InChI=1S/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3/t18-,19+,20-,21-,22-,24+,25-,26+,27-/m0/s1				cas	1936-70-5;	;kegg	C10799;	;knapsack	C00002246;	;formula	C27H48N2
chebi:118038				N-[(2R,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide		C1C[C@@H]([C@@H](O[C@@H]1CCNS(=O)(=O)C2=CC=CC=C2F)CO)NC(=O)CN3CCOCC3	OCKURQXTXDTUJZ-SZMVWBNQSA-N	InChI=1S/C20H30FN3O6S/c21-16-3-1-2-4-19(16)31(27,28)22-8-7-15-5-6-17(18(14-25)30-15)23-20(26)13-24-9-11-29-12-10-24/h1-4,15,17-18,22,25H,5-14H2,(H,23,26)/t15-,17-,18-/m0/s1	C20H30FN3O6S	459.534		chebi:22475		lincs	LSM-29487;	;formula	C20H30FN3O6S
chebi:66718				Paeonilide		[H][C@]12CC(=O)O[C@@]1(CC(C)=O)OC[C@@H]2COC(=O)c1ccccc1	InChI=1S/C17H18O6/c1-11(18)8-17-14(7-15(19)23-17)13(10-22-17)9-21-16(20)12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3/t13-,14+,17+/m0/s1	318.32120	C17H18O6	[(3R,3aR,6aR)-5-Oxo-6a-(2-oxopropyl)hexahydrofuro[2,3-b]furan-3-yl]methyl benzoate, rel-(+)-	KPLJENFVVZWBMN-JJRVBVJISA-N		chebi:36054		pmid	10945272;	;formula	C17H18O6
chebi:115430				N-[(4S,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		484.611	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	InChI=1S/C22H36N4O6S/c1-15-11-26(21(27)13-24(3)4)16(2)14-32-19-9-8-17(23-33(7,29)30)10-18(19)22(28)25(5)12-20(15)31-6/h8-10,15-16,20,23H,11-14H2,1-7H3/t15-,16+,20-/m1/s1	BDXAOMRZMUOHST-GQIGUUNPSA-N	C22H36N4O6S		chebi:24995		lincs	LSM-26887;	;formula	C22H36N4O6S
chebi:31751				kinamycin D		Kinamycin D	CC(=O)O[C@@H]1[C@@H](O)c2c([C@@H](OC(C)=O)[C@@]1(C)O)c(=[N+]=[N-])c1c2c(=O)c2cccc(O)c2c1=O	InChI=1S/C22H18N2O9/c1-7(25)32-20-15-13(19(30)21(22(20,3)31)33-8(2)26)12-14(16(15)24-23)18(29)11-9(17(12)28)5-4-6-10(11)27/h4-6,19-21,27,30-31H,1-3H3/t19-,20+,21+,22+/m0/s1	C22H18N2O9	(1R,2R,3R,4S)-11-diazo-2,4,9-trihydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluorene-1,3-diyl diacetate	454.38630	KPVVXTRWIKTJBS-DXBBTUNJSA-N				cas	35303-14-1;	;beilstein	505073;	;kegg	C12394;	;knapsack	C00018813;	;formula	C22H18N2O9
chebi:101484				(3S,6aR,8R,10aR)-N-(3,5-dichlorophenyl)-3-hydroxy-8-[2-(4-morpholinyl)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)NC3=CC(=CC(=C3)Cl)Cl)O)O[C@H]1CC(=O)N4CCOCC4	C22H29Cl2N3O6	InChI=1S/C22H29Cl2N3O6/c23-14-7-15(24)9-16(8-14)25-22(30)27-11-17(28)12-32-13-20-19(27)2-1-18(33-20)10-21(29)26-3-5-31-6-4-26/h7-9,17-20,28H,1-6,10-13H2,(H,25,30)/t17-,18+,19+,20-/m0/s1	IDLNHXHJUITYBI-NMLBUPMWSA-N	502.389				lincs	LSM-12847;	;formula	C22H29Cl2N3O6
chebi:117472				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C24H32N2O5	LQLAETCVZWZFIB-GOSIJUEPSA-N	428.522	C1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	InChI=1S/C24H32N2O5/c27-14-21-24-19(12-17(30-21)13-23(29)26-8-2-1-3-9-26)18-11-16(6-7-20(18)31-24)25-22(28)10-15-4-5-15/h6-7,11,15,17,19,21,24,27H,1-5,8-10,12-14H2,(H,25,28)/t17-,19-,21+,24+/m1/s1				lincs	LSM-28921;	;formula	C24H32N2O5
chebi:81053				Zinc lactate		CANRESZKMUPMAE-UHFFFAOYSA-L	243.54900	InChI=1S/2C3H6O3.Zn/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2	CC(O)C(=O)O[Zn]OC(=O)C(C)O	C6H10O6Zn				cas	16039-53-5;	;kegg	C17389;	;formula	C6H10O6Zn
chebi:106225				(2R)-2-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C27H34N2O7S	530.635	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	RYIFWOIJOZENBD-KYTVRQNUSA-N	InChI=1S/C27H34N2O7S/c1-19-14-29(20(2)17-30)37(31,32)27-10-8-21(6-5-11-33-4)12-25(27)36-26(19)16-28(3)15-22-7-9-23-24(13-22)35-18-34-23/h7-10,12-13,19-20,26,30H,11,14-18H2,1-4H3/t19-,20-,26+/m1/s1				lincs	LSM-17586;	;formula	C27H34N2O7S
chebi:122001				1-[[2-(1,3-benzothiazol-2-ylthio)-1-oxoethyl]amino]-3-phenylthiourea		374.507	C16H14N4OS3	DFAFLKGFRRZSKK-UHFFFAOYSA-N	C1=CC=C(C=C1)NC(=S)NNC(=O)CSC2=NC3=CC=CC=C3S2	InChI=1S/C16H14N4OS3/c21-14(19-20-15(22)17-11-6-2-1-3-7-11)10-23-16-18-12-8-4-5-9-13(12)24-16/h1-9H,10H2,(H,19,21)(H2,17,20,22)				lincs	LSM-33444;	;formula	C16H14N4OS3
chebi:93269				N-(4-cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide		AJBBEYXFRYFVNM-UHFFFAOYSA-N	C26H26N6O4	486.523	InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)	CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4)C#N				lincs	LSM-3616;	;formula	C26H26N6O4
chebi:60397				GPL P-IV		InChI=1S/C63H112N4O18S/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-36-39-49(77-7)41-51(68)66-50(40-48-37-34-33-35-38-48)60(72)67-52(45(4)82-62-54(70)56(79-9)53(69)46(5)83-62)61(73)65-44(3)59(71)64-43(2)42-81-63-58(85-86(74,75)76)57(80-10)55(78-8)47(6)84-63/h33-35,37-38,43-47,49-50,52-58,62-63,69-70H,11-32,36,39-42H2,1-10H3,(H,64,71)(H,65,73)(H,66,68)(H,67,72)(H,74,75,76)/t43-,44+,45+,46-,47-,49?,50+,52+,53+,54+,55-,56+,57+,58+,62+,63+/m0/s1	1245.64400	C63H112N4O18S	CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OS(O)(=O)=O)OC	UBHUOEFGFFZQAC-LPVGFSBYSA-N		chebi:59375		pmid	8025677;	;formula	C63H112N4O18S
chebi:66724				pancixanthone B		SPSZQWKBQUMDPB-UHFFFAOYSA-N	5,10-dihydroxy-1,1,2-trimethyl-1,2-dihydro-6H-furo[2,3-c]xanthen-6-one	InChI=1S/C18H16O5/c1-8-18(2,3)14-12(22-8)7-11(20)13-15(21)9-5-4-6-10(19)16(9)23-17(13)14/h4-8,19-20H,1-3H3	CC1Oc2cc(O)c3c(oc4c(O)cccc4c3=O)c2C1(C)C	C18H16O5	312.31660		chebi:51149		reaxys	7545909;	;formula	C18H16O5;	;pmid	17826924
chebi:110682				4-methoxy-N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		505.629	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C25H35N3O6S/c1-17-14-27(3)18(2)16-34-23-12-7-19(13-22(23)25(29)28(4)15-24(17)33-6)26-35(30,31)21-10-8-20(32-5)9-11-21/h7-13,17-18,24,26H,14-16H2,1-6H3/t17-,18-,24-/m1/s1	C25H35N3O6S	DLZCGPUIYALDHF-QZTZHPFYSA-N		chebi:24995		lincs	LSM-22127;	;formula	C25H35N3O6S
chebi:101670				LSM-13033		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CS4)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C30H35N3O5S2/c1-20-16-33(21(2)18-34)30(35)29-28(24-12-7-8-13-25(24)32(29)4)23-11-6-5-10-22(23)19-38-26(20)17-31(3)40(36,37)27-14-9-15-39-27/h5-15,20-21,26,34H,16-19H2,1-4H3/t20-,21-,26+/m0/s1	C30H35N3O5S2	OMNPDJXLWRDGEE-ISJBWFOZSA-N	581.749		chebi:46867		lincs	LSM-13033;	;formula	C30H35N3O5S2
chebi:3161				Bougainvillein-r-I		OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3C[C@@H](C([O-])=O)\\[N+](=C/C=C4C[C@H](NC(=C\\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O	C30H36N2O18	InChI=1S/C30H36N2O18/c33-8-18-20(36)22(38)24(40)29(48-18)50-25-23(39)21(37)19(9-34)49-30(25)47-17-6-11-5-15(28(45)46)32(14(11)7-16(17)35)2-1-10-3-12(26(41)42)31-13(4-10)27(43)44/h1-3,6-7,13,15,18-25,29-30,33-34,36-40H,4-5,8-9H2,(H4,35,41,42,43,44,45,46)/t13-,15-,18+,19+,20+,21+,22-,23-,24+,25+,29-,30+/m0/s1	JFSHCYUNIKQIPE-XAZCMKEVSA-N	Bougainvillein-r-I	712.611				cas	30513-63-4;	;kegg	C08541;	;knapsack	C00001585;	;formula	C30H36N2O18
chebi:70590				Scytonemide B		CCCCCC1CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)O1	C39H53N7O12	811.87780	InChI=1S/C39H53N7O12/c1-2-3-5-11-26-20-32(49)42-31(22-47)37(55)45-28(18-23-9-6-4-7-10-23)36(54)44-29(19-24-13-15-25(48)16-14-24)35(53)43-27(12-8-17-41-39(40)57)34(52)46-30(21-33(50)51)38(56)58-26/h4,6-7,9-10,13-16,26-31,47-48H,2-3,5,8,11-12,17-22H2,1H3,(H,42,49)(H,43,53)(H,44,54)(H,45,55)(H,46,52)(H,50,51)(H3,40,41,57)/t26?,27-,28+,29+,30+,31+/m1/s1	ONZIPRUJMWNLDH-REVKYEQOSA-N		chebi:35213		pmid	21058727;	;formula	C39H53N7O12
chebi:28367		chebi:1748	chebi:20275		4,5-leukotriene A4		C20H30O3	ANXVUHHMAOYZPG-BOCYDZBOSA-N	4R,5R-ep 7t9t11c14c-20:4	4R,5R-ep 7t9t11c14c-C20:4	4,5-Leukotriene A4	(4R,5R,7E,9E,11Z,14Z)-4,5-epoxyeicosa-7,9,11,14-tetraenoic acid	4,5-LTA4	4R,5R-epoxy-7E,9E,11Z,14Z-eicosatetraenoic acid	(4R,5R,7E,9E,11Z,14Z)-4,5-epoxyicosa-7,9,11,14-tetraenoic acid	InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,14-13+/t18-,19-/m1/s1	318.45040	3-{(2R,3R)-3-[(2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraen-1-yl]oxiran-2-yl}propanoic acid	CCCCC\\C=C/C\\C=C/C=C/C=C/C[C@H]1O[C@@H]1CCC(O)=O	(4R,5R,7E,9E,11Z,14Z)-4,5-epoxy-7,9,11,14-eicosatetraenoic acid		chebi:26208	chebi:25029	chebi:61498		kegg	C02645;	;formula	C20H30O3;	;lipid_maps_instance	LMFA03020034
chebi:88794				DG(14:0/20:3(5Z,8Z,11Z)/0:0)		Diacylglycerol(34:3)	Diacylglycerol	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate	DAG(34:3)	Diglyceride	1-Myristoyl-2-meadoyl-sn-glycerol	DAG(14:0/20:3n9)	DG(14:0/20:3w9)	Diacylglycerol(14:0/20:3)	590.918	C37H66O5	LOWZJYQDLAZBBH-CJLHORADSA-N	DAG(14:0/20:3)	InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h16-17,19-20,24,26,35,38H,3-15,18,21-23,25,27-34H2,1-2H3/b17-16-,20-19-,26-24-/t35-/m0/s1	DG(14:0/20:3n9)	Diacylglycerol(14:0/20:3n9)	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])O	Diacylglycerol(14:0/20:3w9)	DAG(14:0/20:3w9)	DG(34:3)	DG(14:0/20:3)		chebi:23899		hmdb	HMDB07023;	;pmid	20671299;	;formula	C37H66O5
chebi:120930				4-[3-(2,5-dimethyl-1-pyrrolyl)-4-(1-pyrrolidinyl)phenyl]sulfonylmorpholine		CC1=CC=C(N1C2=C(C=CC(=C2)S(=O)(=O)N3CCOCC3)N4CCCC4)C	389.514	C20H27N3O3S	InChI=1S/C20H27N3O3S/c1-16-5-6-17(2)23(16)20-15-18(7-8-19(20)21-9-3-4-10-21)27(24,25)22-11-13-26-14-12-22/h5-8,15H,3-4,9-14H2,1-2H3	FSTBUPXNHWRBDP-UHFFFAOYSA-N				lincs	LSM-32373;	;formula	C20H27N3O3S
chebi:38477				formamidine		InChI=1S/CH4N2/c2-1-3/h1H,(H3,2,3)	CH4N2	formamidine	imidoformamide	methanimidamide	[H]C(N)=N	44.05594	methanoic acid amidine	PNKUSGQVOMIXLU-UHFFFAOYSA-N	HC(=NH)-NH2	formimidamide		chebi:51917		cas	463-52-5;	;formula	CH4N2;	;gmelin	217264;	;beilstein	878149;	;pmid	11377388;	;reaxys	878149
chebi:52135				steroidal acyl-CoA		steroidal acyl-CoAs	steroidal acyl-coenzyme As	steroidal acyl-coenzyme A	steroidal acylcoenzyme A		chebi:17984		
chebi:3949				Cucurbitacin L		C30H44O7	516.667	Cucurbitacin L	InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,13,17,19-20,23,31-32,36-37H,10-12,14-15H2,1-8H3/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1	PIGAXYFCLPQWOD-ILFSFOJUSA-N	CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C				cas	1110-02-7;	;kegg	C08802;	;formula	C30H44O7
chebi:82819				hexadecasphingosine-based sphingolipid		C16-sphingosine-based sphingolipid	C17H31NO3R2	CCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[*])NC([*])=O	hexadecasphing-4-enine-based sphingolipid				formula	C17H31NO3R2
chebi:97112				LSM-8491		536.684	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4C)[C@H](C)CO	C30H36N2O5S	RCQCJVVJEHACDL-SXDGJLEOSA-N	InChI=1S/C30H36N2O5S/c1-21-11-5-10-16-29(21)38(35,36)31(4)18-28-22(2)17-32(23(3)19-33)30(34)27-15-9-8-14-26(27)25-13-7-6-12-24(25)20-37-28/h5-16,22-23,28,33H,17-20H2,1-4H3/t22-,23+,28+/m0/s1		chebi:35358		lincs	LSM-8491;	;formula	C30H36N2O5S
chebi:106675				4-fluoro-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C27H34FN3O5	UMCPMTYKFZLTFT-YTZAWJCFSA-N	499.575	InChI=1S/C27H34FN3O5/c1-6-25(32)31-14-17(2)24(35-5)15-30(4)27(34)22-12-11-21(13-23(22)36-16-18(31)3)29-26(33)19-7-9-20(28)10-8-19/h7-13,17-18,24H,6,14-16H2,1-5H3,(H,29,33)/t17-,18+,24+/m1/s1	CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@@H]1C)C)OC)C		chebi:24995		lincs	LSM-18033;	;formula	C27H34FN3O5
chebi:92018				3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine		InChI=1S/C13H9F3N4/c1-8-17-18-12-6-5-11(19-20(8)12)9-3-2-4-10(7-9)13(14,15)16/h2-7H,1H3	CC1=NN=C2N1N=C(C=C2)C3=CC(=CC=C3)C(F)(F)F	278.233	GUOQUXNJZHGPQF-UHFFFAOYSA-N	C13H9F3N4				lincs	LSM-1991;	;formula	C13H9F3N4
chebi:5134				fluticasone		C22H27F3O4S	fluticasonum	MGNNYOODZCAHBA-GQKYHHCASA-N	fluticasona	InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1	fluticasone	[H][C@@]12C[C@@H](C)[C@](O)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	444.50800	S-(fluoromethyl) (6alpha,11beta,16alpha,17alpha)-6,9-difluoro-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carbothioate		chebi:47909	chebi:51277		wikipedia	Fluticasone;	;kegg	C07815	D07981;	;formula	C22H27F3O4S;	;cas	90566-53-3;	;pmid	22370858	23796052	23276699	23591272;	;reaxys	8173308
chebi:78664				(5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-)		CC\\C=C/C\\C=C/C\\C=C/CCCC\\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(5Z,11Z,14Z,17Z)-eicosatetraenoyl-CoA	1049.95600	InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,17-18,28-30,34-36,40,51-52H,4,7,10,13-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b6-5-,9-8-,12-11-,18-17-/t30-,34-,35-,36+,40-/m1/s1	NZYUEBLTGZPFJL-JZLOKNPHSA-J	C41H62N7O17P3S	(5Z,11Z,14Z,17Z)-eicosatetraenoyl-coenzyme A(4-)	(5Z,11Z,14Z,17Z)-icosatetraenoyl-coenzyme A(4-)		chebi:77330	chebi:84947		pmid	9917342;	;formula	C41H62N7O17P3S
chebi:80062				Chivosazole F		COC1CC(O)\\C=C\\C=C\\C=C/C(C)C(OC(=O)\\C=C/C=C/C=C\\C(C)=C\\C(C)C(O)\\C=C/C=C/c2coc(n2)C1C)C(C)C(O)CC(C)O	C41H57NO8	ATQKOUYCGKRYRF-GDDXYXLTSA-N	InChI=1S/C41H57NO8/c1-28-18-12-8-11-15-23-39(47)50-40(32(5)37(46)25-31(4)43)29(2)19-13-9-10-14-21-35(44)26-38(48-7)33(6)41-42-34(27-49-41)20-16-17-22-36(45)30(3)24-28/h8-24,27,29-33,35-38,40,43-46H,25-26H2,1-7H3/b10-9+,11-8+,18-12-,19-13-,20-16+,21-14+,22-17-,23-15-,28-24+	691.89320				kegg	C15733;	;formula	C41H57NO8
chebi:62313				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp		alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosamine	1161.02480	CVJMMLQZMVLCDY-JIRPOHLFSA-N	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	InChI=1S/C43H72N2O34/c1-10(52)44-19-12(54)3-43(42(67)68,78-34(19)21(56)13(55)4-46)79-36-24(59)16(7-49)72-41(30(36)65)76-33-20(45-11(2)53)38(70-14(5-47)22(33)57)77-35-23(58)15(6-48)71-40(29(35)64)75-32-18(9-51)73-39(28(63)26(32)61)74-31-17(8-50)69-37(66)27(62)25(31)60/h12-41,46-51,54-66H,3-9H2,1-2H3,(H,44,52)(H,45,53)(H,67,68)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38-,39-,40+,41-,43-/m0/s1	NeuAcalpha2-3Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta	NeuAcalpha2,3Galbeta1,3GalNAcbeta1,3Galalpha1,4Galbeta1,4Glcbeta	Neu5Aca2-3Galb1-3GalNAcb1-3Gala1-4Galb1-4Glcb	C43H72N2O34	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucoose				pmid	18773292	19443021	25568069;	;formula	C43H72N2O34
chebi:86868				lignin cw compound-3057		COC1=CC=CC=C1O/C(=C\\C2=CC(=C(C(=C2)OC)O)OC)/CO	332.12598835999995	InChI=1S/C18H20O6/c1-21-14-6-4-5-7-15(14)24-13(11-19)8-12-9-16(22-2)18(20)17(10-12)23-3/h4-10,19-20H,11H2,1-3H3/b13-8-	C18H20O6	KSGZYKOSFPLIDN-JYRVWZFOSA-N		chebi:51683		formula	C18H20O6
chebi:59656				phosphine oxide		phosphine oxides	[*]P([*])([*])=O	46.97320	OPR3	phosphane oxide	phosphane oxides				formula	OPR3
chebi:112935				2-(benzenesulfonyl)benzaldehyde oxime		C13H11NO3S	C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2C=NO	InChI=1S/C13H11NO3S/c15-14-10-11-6-4-5-9-13(11)18(16,17)12-7-2-1-3-8-12/h1-10,15H	JNCUWKUUGNHOQU-UHFFFAOYSA-N	261.298		chebi:35358		lincs	LSM-24345;	;formula	C13H11NO3S
chebi:31805				Meclizine hydrochloride		Meclizine hydrochloride	C25H27ClN2.2HCl.H2O				cas	31884-77-2;	;kegg	D01317;	;formula	C25H27ClN2.2HCl.H2O
chebi:116699				N-[[2-(1H-imidazol-2-yl)-1-phenylethylidene]amino]-4-pyridinecarboxamide		C1=CC=C(C=C1)C(=NNC(=O)C2=CC=NC=C2)CC3=NC=CN3	305.335	InChI=1S/C17H15N5O/c23-17(14-6-8-18-9-7-14)22-21-15(12-16-19-10-11-20-16)13-4-2-1-3-5-13/h1-11H,12H2,(H,19,20)(H,22,23)	RQBHYALYYSCIKB-UHFFFAOYSA-N	C17H15N5O		chebi:26420	chebi:33859		lincs	LSM-28152;	;formula	C17H15N5O
chebi:15664		chebi:10952	chebi:632		(2E)-4-hydroxy-3-methylbut-2-en-1-yl diphosphate		(E)-4-hydroxy-3-methylbut-2-enyl pyrophosphate	262.09150	C5H12O8P2	(E)-4-hydroxy-3-methyl-2-buten-1-yl diphosphate	InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+	(E)-4-Hydroxy-3-methylbut-2-en-1-yl diphosphate	MDSIZRKJVDMQOQ-GORDUTHDSA-N	1-hydroxy-2-methylbut-2(E)-en-4-yl pyrophosphate	1-hydroxy-2-methylbut-2(E)-en-4-yl diphosphate	C\\C(CO)=C/COP(O)(=O)OP(O)(O)=O	1-Hydroxy-2-methyl-2-butenyl 4-diphosphate	(E)-4-Hydroxy-3-methylbut-2-enyl diphosphate	(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate	(2E)-4-hydroxy-3-methylbut-2-en-1-yl pyrophosphate	(E)-4-hydroxy-3-methyl-2-buten-1-yl pyrophosphate	HMBPP	(E)-4-Hydroxy-3-methyl-but-2-enyl diphosphate		chebi:26250		pdbechem	H6P;	;kegg	C11811;	;formula	C5H12O8P2;	;beilstein	9060574;	;reaxys	9060574;	;knapsack	C00007567;	;pmid	12646635	23872678
chebi:66723				panaxydol		GVLDSGIQZAFIAN-IXDOHACOSA-N	260.37130	(3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-ene-4,6-diyn-3-ol	CCCCCCC[C@@H]1O[C@@H]1CC#CC#C[C@H](O)C=C	C17H24O2	InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,15-18H,2-3,5-7,10,13-14H2,1H3/t15-,16+,17-/m1/s1		chebi:32955	chebi:73474		cas	72800-72-7;	;knapsack	C00030922;	;reaxys	7926422;	;formula	C17H24O2;	;pmid	2092947
chebi:124459				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-1-methyl-4-imidazolesulfonamide		C20H29N5O5S	InChI=1S/C20H29N5O5S/c1-13-9-25(14(2)11-26)20(27)16-7-15(5-6-17(16)30-18(13)8-21-3)23-31(28,29)19-10-24(4)12-22-19/h5-7,10,12-14,18,21,23,26H,8-9,11H2,1-4H3/t13-,14+,18+/m0/s1	GRHNBKJIURRPED-PMUMKWKESA-N	451.542	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CNC)[C@H](C)CO		chebi:35358		lincs	LSM-35901;	;formula	C20H29N5O5S
chebi:129812				N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-(4-morpholinyl)acetamide		PTHHJXYLCZQWJA-ZHALLVOQSA-N	C19H27N3O4	CC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CNC(=O)CN3CCOCC3	361.436	InChI=1S/C19H27N3O4/c1-14(24)22-16(11-20-18(25)12-21-7-9-26-10-8-21)19(17(22)13-23)15-5-3-2-4-6-15/h2-6,16-17,19,23H,7-13H2,1H3,(H,20,25)/t16-,17-,19-/m1/s1		chebi:22475		lincs	LSM-41363;	;formula	C19H27N3O4
chebi:50027				sabinene		4(10)-thujene	CC(C)C12CC1C(=C)CC2	InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3	Sabinen	136.23400	4-methylene-1-(1-methylethyl)bicyclo[3.1.0]hexane	4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane	thuj-4(10)-ene	NDVASEGYNIMXJL-UHFFFAOYSA-N	C10H16	1-isopropyl-4-methylenebicyclo[3.1.0]hexane		chebi:50030		wikipedia	Sabinene;	;beilstein	2038283;	;kegg	C16777;	;formula	C10H16;	;cas	3387-41-5;	;reaxys	2038283;	;pmid	24520907	24512040	24493662;	;metacyc	CPD-4893
chebi:64226				(3S,6R)-6-hydroxy-3-isopropenylheptanoate		C[C@@H](O)CC[C@@H](CC([O-])=O)C(C)=C	C10H17O3	(3S,6R)-6-hydroxy-3-isopropenylheptanoate	(3S,6R)-6-hydroxy-3-(prop-1-en-2-yl)heptanoate	(3S,6R)-6-hydroxy-3-isopropenylheptanoate(1-)	185.24020	InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8-,9+/m1/s1	NQYDFAGFKCSWGI-BDAKNGLRSA-M		chebi:64224		pmid	11157238;	;formula	C10H17O3;	;metacyc	CPD-10065
chebi:2842				Aromoline		C36H38N2O6	594.698	Aromoline	ZVVVPJJQRQNTAT-URLMMPGGSA-N	InChI=1S/C36H38N2O6/c1-37-13-11-23-18-32(41-3)33-19-26(23)28(37)16-22-7-10-30(39)31(17-22)43-24-8-5-21(6-9-24)15-29-27-20-34(44-33)35(40)36(42-4)25(27)12-14-38(29)2/h5-10,17-20,28-29,39-40H,11-16H2,1-4H3/t28-,29+/m0/s1	COc1cc2CCN(C)[C@H]3Cc4ccc(O)c(Oc5ccc(C[C@H]6N(C)CCc7c6cc(Oc1cc23)c(O)c7OC)cc5)c4				kegg	C06514;	;knapsack	C00001811;	;formula	C36H38N2O6
chebi:114206				(2R)-2-acetamido-3-(3,7-dimethylocta-2,6-dienylthio)propanoic acid		299.431	InChI=1S/C15H25NO3S/c1-11(2)6-5-7-12(3)8-9-20-10-14(15(18)19)16-13(4)17/h6,8,14H,5,7,9-10H2,1-4H3,(H,16,17)(H,18,19)/t14-/m0/s1	C15H25NO3S	CC(=CCCC(=CCSC[C@@H](C(=O)O)NC(=O)C)C)C	YWGFJCHHZZUWCO-AWEZNQCLSA-N		chebi:21644		lincs	LSM-25667;	;formula	C15H25NO3S
chebi:96004				2-fluoro-N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		563.664	C26H30FN3O6S2	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@H](C)CO	QHDFXKNEEFSYRF-IECBHUPTSA-N	InChI=1S/C26H30FN3O6S2/c1-18-15-30(19(2)17-31)38(34,35)26-9-8-21(20-10-12-28-13-11-20)14-23(26)36-24(18)16-29(3)37(32,33)25-7-5-4-6-22(25)27/h4-14,18-19,24,31H,15-17H2,1-3H3/t18-,19-,24+/m1/s1				lincs	LSM-7383;	;formula	C26H30FN3O6S2
chebi:46546		chebi:46544	chebi:45130		2,5-dimethylpyrimidin-4-amine		2,5-DIMETHYLPYRIMIDIN-4-AMINE	C6H9N3	[H]N([H])c1nc(nc([H])c1C([H])([H])[H])C([H])([H])[H]	2,5-dimethylpyrimidin-4-amine	InChI=1S/C6H9N3/c1-4-3-8-5(2)9-6(4)7/h3H,1-2H3,(H2,7,8,9)	123.15588	UXKNAXNFIYFMIB-UHFFFAOYSA-N	2,5-DIMETHYL-PYRIMIDIN-4-YLAMINE				pdbechem	YF1	PYD;	;formula	123.15588	C6H9N3
chebi:81966				MGK 264		CCCCC(CC)CN1C(=O)C2C3CC(C=C3)C2C1=O	C17H25NO2	WLLGXSLBOPFWQV-UHFFFAOYSA-N	N-Octylbicycloheptene dicarboximide	InChI=1S/C17H25NO2/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h7-8,11-15H,3-6,9-10H2,1-2H3	275.38590				cas	113-48-4;	;kegg	C18795;	;formula	C17H25NO2
chebi:126843				(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-8-(4-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		483.619	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	InChI=1S/C28H38FN3O3/c1-19-15-32(20(2)18-33)28(34)25-13-23(22-9-11-24(29)12-10-22)14-30-27(25)35-26(19)17-31(3)16-21-7-5-4-6-8-21/h9-14,19-21,26,33H,4-8,15-18H2,1-3H3/t19-,20+,26-/m1/s1	KGEIMYZEFZAFAT-BVFVYWQFSA-N	C28H38FN3O3				lincs	LSM-38406;	;formula	C28H38FN3O3
chebi:104276				N-[(5R,6S,9S)-8-[cyclopentyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		ODEBYALMHVNZLV-BSRJHKFKSA-N	489.605	C26H39N3O6	InChI=1S/C26H39N3O6/c1-17-13-29(25(31)19-8-6-7-9-19)18(2)15-35-22-12-20(27-24(30)16-33-4)10-11-21(22)26(32)28(3)14-23(17)34-5/h10-12,17-19,23H,6-9,13-16H2,1-5H3,(H,27,30)/t17-,18-,23-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCCC3		chebi:24995		lincs	LSM-15641;	;formula	C26H39N3O6
chebi:129675				1-[(2R,3R)-3-[4-(4-fluorophenyl)phenyl]-2-(hydroxymethyl)-1-(1-oxopropyl)-1,6-diazaspiro[3.3]heptan-6-yl]-1-propanone		410.482	YSMZUGMPGSMHFK-NZQKXSOJSA-N	C24H27FN2O3	CCC(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)CC)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)F	InChI=1S/C24H27FN2O3/c1-3-21(29)26-14-24(15-26)23(20(13-28)27(24)22(30)4-2)18-7-5-16(6-8-18)17-9-11-19(25)12-10-17/h5-12,20,23,28H,3-4,13-15H2,1-2H3/t20-,23+/m0/s1				lincs	LSM-41226;	;formula	C24H27FN2O3
chebi:127893				1-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone		C25H28FN3O4	COCC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=CC=C5F	InChI=1S/C25H28FN3O4/c1-32-12-22(31)29-14-25(15-29)13-28(10-16-5-3-4-6-19(16)26)21(11-30)24-23(25)18-8-7-17(33-2)9-20(18)27-24/h3-9,21,27,30H,10-15H2,1-2H3/t21-/m1/s1	453.507	OKKQCCWAMRRPBA-OAQYLSRUSA-N				lincs	LSM-39449;	;formula	C25H28FN3O4
chebi:104417				2-methoxy-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		435.558	CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C	ZSTCKDKDRWVGTF-FIKGOQFSSA-N	C23H37N3O5	InChI=1S/C23H37N3O5/c1-7-10-26-12-16(2)21(30-6)13-25(4)23(28)19-11-18(24-22(27)15-29-5)8-9-20(19)31-14-17(26)3/h8-9,11,16-17,21H,7,10,12-15H2,1-6H3,(H,24,27)/t16-,17-,21-/m0/s1		chebi:24995		lincs	LSM-15781;	;formula	C23H37N3O5
chebi:57733				myo-inositol 1,3,4,5,6-pentakisphosphate(10-)		myo-inositol 1,3,4,5,6-pentakisphosphate decaanion	InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2+,3-,4-,5+,6+	myo-inositol 1,3,4,5,6-pentakis(phosphate)	C6H7O21P5	569.97600	1D-myo-inositol 1,3,4,5,6-pentakisphosphate	CTPQAXVNYGZUAJ-KXXVROSKSA-D	O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O				beilstein	7685231;	;formula	C6H7O21P5
chebi:61395				L-alanyl-D-glutamate(1-)		L-alanyl-D-glutamate	(2R)-2-{[(2S)-2-azaniumylpropanoyl]amino}pentanedioate	C[C@H]([NH3+])C(=O)N[C@H](CCC([O-])=O)C([O-])=O	L-Ala-D-Glu(1-)	InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-1/t4-,5+/m0/s1	L-Ala-gamma-D-Glu	(2R)-2-{[(2S)-2-ammoniopropanoyl]amino}pentanedioate	VYZAGTDAHUIRQA-CRCLSJGQSA-M	C8H13N2O5	217.19920	L-alanyl-L-glutamate anion				metacyc	L-ALA-GAMMA-D-GLU;	;formula	C8H13N2O5
chebi:62514				10-epi-gamma-eudesmol		10-epi-eudesm-4-en-11-ol	222.36630	C15H26O	InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15+/m1/s1	CC1=C2C[C@@H](CC[C@]2(C)CCC1)C(C)(C)O	WMOPMQRJLLIEJV-DOMZBBRYSA-N	10-epi-gamma-eudesmol	2-[(2R,4aS)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]propan-2-ol				reaxys	1871246;	;formula	C15H26O;	;pmid	18242187
chebi:65653				conferol A		InChI=1S/C16H16O5/c1-20-14-6-9(17)2-4-11(14)13-8-21-15-7-10(18)3-5-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16+/m0/s1	(3R,4S)-3-(4-hydroxy-2-methoxyphenyl)-3,4-dihydro-2H-chromene-4,7-diol	C16H16O5	[H][C@]1(COc2cc(O)ccc2[C@H]1O)c1ccc(O)cc1OC	ILYFLNKVHSPXAN-XJKSGUPXSA-N	288.29520		chebi:25235	chebi:35681		pmid	19336940;	;formula	C16H16O5;	;reaxys	19728201
chebi:4718				Droserone		InChI=1S/C11H8O4/c1-5-9(13)6-3-2-4-7(12)8(6)11(15)10(5)14/h2-4,12,14H,1H3	204.179	C11H8O4	Droserone	CQDXJBJBEQPBEM-UHFFFAOYSA-N	C12=C(C(C(C)=C(C1=O)O)=O)C=CC=C2O		chebi:132157		cas	478-40-0;	;kegg	C10335;	;knapsack	C00002818;	;formula	C11H8O4
chebi:76307				omega-hydroxy fatty acid anion		an omega-hydroxy fatty acid	C2H3O3R		chebi:59835		formula	C2H3O3R
chebi:36253				isocrotonic acid		(Z)-2-Butenoic acid	(Z)-but-2-enoic acid	C4H6O2	[H]\\C(C)=C\\C(O)=O	cis-Crotonic Acid	LDHQCZJRKDOVOX-IHWYPQMZSA-N	(2Z)-but-2-enoic acid	86.08924	perisocrotonic acid	InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2-	cis-2-Butenoic Acid	(Z)-Crotonic acid		chebi:17217		cas	503-64-0;	;beilstein	1719942;	;reaxys	1719942;	;formula	C4H6O2;	;lipid_maps_instance	LMFA01030194
chebi:111677				N-[[(2S,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methyl-2-thiophenesulfonamide		C22H31N3O5S2	481.632	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CS3)[C@@H](C)CO	ITZNTWNJFRQWKT-JTDSTZFVSA-N	InChI=1S/C22H31N3O5S2/c1-15-12-25(16(2)14-26)22(27)17-8-6-9-18(23(3)4)21(17)30-19(15)13-24(5)32(28,29)20-10-7-11-31-20/h6-11,15-16,19,26H,12-14H2,1-5H3/t15-,16+,19-/m1/s1		chebi:23665		lincs	LSM-23091;	;formula	C22H31N3O5S2
chebi:46633				carbapenems		[H][C@@]12C([*])C(=O)N1C(C(O)=O)=C([*])C2[*]	C7H4NO3R3		chebi:27933		wikipedia	Carbapenem;	;pmid	19929840	18076336	21859938	19199922	19610642	19617229;	;formula	C7H4NO3R3
chebi:106044				8-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]quinoline		C19H18ClNO2	CC1=CC(=CC(=C1Cl)C)OCCOC2=CC=CC3=C2N=CC=C3	JXRQZXBZIQEWOC-UHFFFAOYSA-N	InChI=1S/C19H18ClNO2/c1-13-11-16(12-14(2)18(13)20)22-9-10-23-17-7-3-5-15-6-4-8-21-19(15)17/h3-8,11-12H,9-10H2,1-2H3	327.805				lincs	LSM-17405;	;formula	C19H18ClNO2
chebi:125228				N'-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]-N-(2-hydroxyphenyl)octanediamide		C23H29N3O5	C1=CC=C(C(=C1)NC(=O)CCCCCCC(=O)NN=CC2=CC=C(C=C2)OCCO)O	427.494	InChI=1S/C23H29N3O5/c27-15-16-31-19-13-11-18(12-14-19)17-24-26-23(30)10-4-2-1-3-9-22(29)25-20-7-5-6-8-21(20)28/h5-8,11-14,17,27-28H,1-4,9-10,15-16H2,(H,25,29)(H,26,30)	QXZFAILDNWQRAW-UHFFFAOYSA-N		chebi:13248		lincs	LSM-36696;	;formula	C23H29N3O5
chebi:62017				glucosyl-heptosyl-4-phosphoheptosyl-(KDO)2-lipid A		InChI=1S/C130H237N2O59P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)175-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)180-118-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)174-97(147)67-61-55-49-43-36-30-24-18-12-6)122(172-80-93-105(153)117(179-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(177-93)191-194(169,170)171)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)178-94(116(118)189-192(163,164)165)81-173-129(127(159)160)74-91(186-130(128(161)162)73-86(140)103(151)112(187-130)88(142)76-134)115(114(188-129)90(144)78-136)183-126-110(158)120(121(190-193(166,167)168)113(182-126)89(143)77-135)185-125-109(157)119(108(156)111(181-125)87(141)75-133)184-124-107(155)106(154)104(152)92(79-137)176-124/h82-94,101-126,133-144,151-158H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,159,160)(H,161,162)(H2,163,164,165)(H2,166,167,168)(H2,169,170,171)/t82-,83-,84-,85-,86-,87+,88-,89+,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109+,110+,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,124?,125-,126-,129-,130-/m1/s1	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[alpha-D-glucopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose	2865.17210	alpha-D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-4-O-H2PO3-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A	GBPUUSBSBGYHGL-DOCZPCJQSA-N	C130H237N2O59P3	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](OP(O)(O)=O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO		chebi:25051	chebi:87659	chebi:87691		formula	C130H237N2O59P3
chebi:102163				2-[(2R,4aS,12aR)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		C30H34N4O6S	CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@H](CC[C@@H](O4)CC(=O)NCCC5=CC=NC=C5)N(C3=O)C	InChI=1S/C30H34N4O6S/c1-20-3-7-24(8-4-20)41(37,38)33-22-5-10-27-25(17-22)30(36)34(2)26-9-6-23(40-28(26)19-39-27)18-29(35)32-16-13-21-11-14-31-15-12-21/h3-5,7-8,10-12,14-15,17,23,26,28,33H,6,9,13,16,18-19H2,1-2H3,(H,32,35)/t23-,26+,28+/m1/s1	578.681	KPGMTKVYFCJESC-KHGZIGHDSA-N		chebi:35358		lincs	LSM-13522;	;formula	C30H34N4O6S
chebi:31365				Cefbuperazone sodium		Cefbuperazone sodium	C22H28N9O9S2.Na				cas	76648-01-6;	;kegg	D01736;	;formula	C22H28N9O9S2.Na
chebi:118138				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[3-(4-morpholinyl)propylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		395.494	C20H33N3O5	C1CC(C1)C(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCCCN3CCOCC3	InChI=1S/C20H33N3O5/c24-14-18-17(22-20(26)15-3-1-4-15)6-5-16(28-18)13-19(25)21-7-2-8-23-9-11-27-12-10-23/h5-6,15-18,24H,1-4,7-14H2,(H,21,25)(H,22,26)/t16-,17+,18-/m0/s1	AGYKQGZRDSIEQP-KSZLIROESA-N				lincs	LSM-29587;	;formula	C20H33N3O5
chebi:116731				6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[2,3-c]pyrazole-5-carbonitrile		CC1=CC=C(C=C1)N2C3=C(C(C(=C(O3)N)C#N)C4=C(C=CC(=C4)OC)OC)C(=N2)C	C23H22N4O3	MSXJWRXYCOCVOS-UHFFFAOYSA-N	InChI=1S/C23H22N4O3/c1-13-5-7-15(8-6-13)27-23-20(14(2)26-27)21(18(12-24)22(25)30-23)17-11-16(28-3)9-10-19(17)29-4/h5-11,21H,25H2,1-4H3	402.447				lincs	LSM-28184;	;formula	C23H22N4O3
chebi:77339				omega-12 unsaturated fatty acyl-CoA(4-)		C22H31N7O17P3SR	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O	n-12 UFA-CoA(4-)		chebi:77632		formula	C22H31N7O17P3SR
chebi:72585				methoxyflavan		methoxyflavans		chebi:25698		formula	
chebi:65310				triciribine		320.30390	TCN	InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/t6-,8-,9-,13-/m1/s1	5-methyl-1-(beta-D-ribofuranosyl)-1,5-dihydro-1,4,5,6,8-pentaazaacenaphthylen-3-amine	C13H16N6O4	HOGVTUZUJGHKPL-HTVVRFAVSA-N	Cn1nc(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23				cas	35943-35-2;	;lincs	LSM-3810;	;reaxys	1171593;	;formula	C13H16N6O4;	;pmid	22773664	22728437	22075556
chebi:68676				legionaminic acid		(6S)-5-amino-6-[(1R,2R)-1-amino-2-hydroxypropyl]-3,5-dideoxy-alpha-L-threo-hex-2-ulopyranosonate	ZFZFJUIKYIVPNP-OWTNSLFHSA-N	5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid	InChI=1S/C9H18N2O6/c1-3(12)5(10)7-6(11)4(13)2-9(16,17-7)8(14)15/h3-7,12-13,16H,2,10-11H2,1H3,(H,14,15)/t3-,4+,5-,6-,7+,9+/m1/s1	250.24900	[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](N)[C@@H](C)O	C9H18N2O6				formula	C9H18N2O6
chebi:128575				N-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		C36H55N3O6S	InChI=1S/C36H55N3O6S/c1-26-14-17-32(18-15-26)46(42,43)37-31-16-19-34-33(21-31)36(41)39(28(3)25-40)22-27(2)35(44-20-10-9-11-29(4)45-34)24-38(5)23-30-12-7-6-8-13-30/h14-19,21,27-30,35,37,40H,6-13,20,22-25H2,1-5H3/t27-,28+,29+,35+/m0/s1	YKADZYQVAJPHMU-RLAUMFLLSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CCCCC4	657.906		chebi:24995		lincs	LSM-40129;	;formula	C36H55N3O6S
chebi:21500				N-acetyl-9-O-acetylneuraminic acid		9-O-Acetylsialic acid	[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O	NYWZBRWKDRMPAS-GRRZBWEESA-N	InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10+,11+,13-/m0/s1	9-Anana	5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid	9-O-Acetyl-N-acetylneuraminic acid	351.30658	C13H21NO10		chebi:21569		cas	55717-54-9;	;kegg	C04017;	;formula	C13H21NO10
chebi:128531				[(1R)-7-methoxy-2-[(3-methoxyphenyl)methyl]-9-methyl-1'-methylsulfonyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C27H35N3O5S	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)S(=O)(=O)C)CC5=CC(=CC=C5)OC)CO	513.651	InChI=1S/C27H35N3O5S/c1-28-23-15-21(35-3)8-9-22(23)25-26(28)24(17-31)29(16-19-6-5-7-20(14-19)34-2)18-27(25)10-12-30(13-11-27)36(4,32)33/h5-9,14-15,24,31H,10-13,16-18H2,1-4H3/t24-/m0/s1	VAFFSZLLIFAKOL-DEOSSOPVSA-N				lincs	LSM-40085;	;formula	C27H35N3O5S
chebi:74223				pyrrolidin-2-ones		C4NOR7	2-pyrrolidinones	2-pyrrolidones	pyrrolidine-2-ones	[*]N1C(=O)C([*])([*])C([*])([*])C1([*])[*]	78.04890		chebi:74222		formula	C4NOR7
chebi:53037				hexadecaprenyl diphosphate		TUNIPIPDJADHSR-UHFFFAOYSA-N	1267.84740	C80H132O7P2	3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-hexadecaen-1-yl trihydrogen diphosphate	[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C	InChI=1S/C80H132O7P2/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-86-89(84,85)87-88(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64H2,1-17H3,(H,84,85)(H2,81,82,83)		chebi:37531		formula	C80H132O7P2
chebi:59668				nikkomycin		nikkomycins		chebi:36988		
chebi:96098				(2S)-2-[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO	HVNBSBCCDAKDPU-CZSZKKDXSA-N	500.656	InChI=1S/C26H36N4O4S/c1-20-16-30(21(2)19-31)35(32,33)26-9-8-22(7-6-14-28(3)4)15-24(26)34-25(20)18-29(5)17-23-10-12-27-13-11-23/h8-13,15,20-21,25,31H,14,16-19H2,1-5H3/t20-,21+,25+/m1/s1	C26H36N4O4S		chebi:35618		lincs	LSM-7477;	;formula	C26H36N4O4S
chebi:91555				12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one		InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O	C16H24O4	280.360	KQNZDYYTLMIZCT-UHFFFAOYSA-N		chebi:25106		lincs	LSM-1349;	;formula	C16H24O4
chebi:118929				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-(2-pyridinyl)acetamide		CN1CCN(CC1)C(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3	C20H28N4O4	388.461	KPQAGDNSAAOMGS-FGTMMUONSA-N	InChI=1S/C20H28N4O4/c1-23-8-10-24(11-9-23)20(27)13-16-5-6-17(18(14-25)28-16)22-19(26)12-15-4-2-3-7-21-15/h2-7,16-18,25H,8-14H2,1H3,(H,22,26)/t16-,17+,18-/m1/s1				lincs	LSM-30378;	;formula	C20H28N4O4
chebi:125330				N-(4,5-dihydrothiazol-2-yl)-3-(2,4-dimethoxyphenyl)-2-propenamide		C14H16N2O3S	InChI=1S/C14H16N2O3S/c1-18-11-5-3-10(12(9-11)19-2)4-6-13(17)16-14-15-7-8-20-14/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)	APLORVRHBLLMLD-UHFFFAOYSA-N	COC1=CC(=C(C=C1)C=CC(=O)NC2=NCCS2)OC	292.355				lincs	LSM-36802;	;formula	C14H16N2O3S
chebi:36612				(1R,4S)-fenchone		(1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one	152.23340	CC1(C)[C@H]2CC[C@](C)(C2)C1=O	C10H16O	LHXDLQBQYFFVNW-OIBJUYFYSA-N	(1R)-fenchone	(1R)-(-)-fenchone	(1R,4S)-(-)-fenchone	(-)-fenchone	(1R,4S)-fenchan-2-one	InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1		chebi:4999		kegg	C09859;	;hmdb	HMDB34985;	;formula	C10H16O;	;lipid_maps_instance	LMPR0102120031;	;cas	7787-20-4;	;pmid	24502057;	;reaxys	2042710
chebi:124211				N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		C28H43N5O5S	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	InChI=1S/C28H43N5O5S/c1-20-14-33(21(2)18-34)28(35)13-23-12-24(30-39(36,37)27-17-32(4)19-29-27)10-11-25(23)38-26(20)16-31(3)15-22-8-6-5-7-9-22/h10-12,17,19-22,26,30,34H,5-9,13-16,18H2,1-4H3/t20-,21+,26-/m0/s1	ADGXMFNBEDKQBJ-UZINWLIJSA-N	561.739		chebi:35358		lincs	LSM-35653;	;formula	C28H43N5O5S
chebi:128907				[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		481.652	OWCQDSOVMCWDRH-KLJDGLGGSA-N	InChI=1S/C27H35N3O3S/c1-21-9-4-5-11-26(21)34(32,33)29-17-6-7-18-30-24(19-29)27(25(30)20-31)23-14-12-22(13-15-23)10-8-16-28(2)3/h4-5,9,11-15,24-25,27,31H,6-7,16-20H2,1-3H3/t24-,25-,27-/m0/s1	CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C#CCN(C)C	C27H35N3O3S				lincs	LSM-40459;	;formula	C27H35N3O3S
chebi:78795				pentadecanoate		InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)/p-1	C15H29O2	CCCCCCCCCCCCCCC([O-])=O	pentadecanoate	241.39010	WQEPLUUGTLDZJY-UHFFFAOYSA-M		chebi:58954	chebi:78122	chebi:57560		formula	C15H29O2
chebi:37595		chebi:47635		quinacrine mustard		quinacrine mustard	COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1	468.84614	C23H28Cl3N3O	InChI=1S/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)	N(1),N(1)-bis(2-chloroethyl)-N(4)-(6-chloro-2-methoxyacridin-9-yl)pentane-1,4-diamine	UKOBAUFLOGFCMV-UHFFFAOYSA-N				cas	64046-79-3;	;beilstein	56337;	;formula	C23H28Cl3N3O
chebi:72389				lysophosphatidylethanolamine zwitterion 18:2		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	lysophosphatidylethanolamine (18:2)	476.5662	LPE(18:2)	C23H43NO7P	LPE 18:2		chebi:67274		formula	C23H43NO7P
chebi:29819				oxalonitrile(.1-)		InChI=1S/C2N2/c3-1-2-4/q-1	bis(nitridocarbonate)(C--C)(.1-)	(CN)2(.-)	NCCN(.-)	SELGXVYREWFBRA-UHFFFAOYSA-N	52.03488	C2N2	[N-]=[C]C#N				beilstein	1852928;	;formula	C2N2
chebi:17667		chebi:1522		3-hydroxy-3-methyl-2-oxobutanoic acid		3-Hydroxy-3-methyl-2-oxobutanoic acid	DNOPJXBPONYBLB-UHFFFAOYSA-N	2-oxo-3-hydroxyisovaleric acid	C5H8O4	3-hydroxy-3-methyl-2-oxobutanoic acid	132.11460	InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)	3-Hydroxy-3-methyl-2-oxobutanoate	CC(C)(O)C(=O)C(O)=O		chebi:35910		kegg	C04181;	;formula	C5H8O4;	;lipid_maps_instance	LMFA01020277
chebi:70880				N-octadecadienoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	15-methyl-N-octadecadienoylhexadecasphing-4-enine-1-phosphocholine	C40H77N2O6P		chebi:70775		formula	C40H77N2O6P
chebi:9040				Sativanine B		Sativanine B	InChI=1S/C30H38N4O4/c1-5-6-12-24-30(37)34(19-33(24)4)26-27(22-10-8-7-9-11-22)38-23-15-13-21(14-16-23)17-18-31-28(35)25(20(2)3)32-29(26)36/h7-11,13-18,20,24-27H,5-6,12,19H2,1-4H3,(H,31,35)(H,32,36)/b18-17-/t24?,25-,26-,27+/m0/s1	CCCCC1N(C)CN([C@H]2[C@H](Oc3ccc(cc3)\\C=C/NC(=O)[C@@H](NC2=O)C(C)C)c2ccccc2)C1=O	C30H38N4O4	518.648	WAYZHHGAMCRHBA-TYLJBMGJSA-N		chebi:24995		cas	72361-60-5;	;kegg	C10013;	;knapsack	C00002008;	;formula	C30H38N4O4
chebi:121469				2-[[2-(cyclohexylamino)-2-oxoethyl]thio]benzoic acid [2-(cyclohexylamino)-2-oxoethyl] ester		TYUJASFJJYCKKS-UHFFFAOYSA-N	InChI=1S/C23H32N2O4S/c26-21(24-17-9-3-1-4-10-17)15-29-23(28)19-13-7-8-14-20(19)30-16-22(27)25-18-11-5-2-6-12-18/h7-8,13-14,17-18H,1-6,9-12,15-16H2,(H,24,26)(H,25,27)	432.578	C1CCC(CC1)NC(=O)COC(=O)C2=CC=CC=C2SCC(=O)NC3CCCCC3	C23H32N2O4S				lincs	LSM-32912;	;formula	C23H32N2O4S
chebi:133396				Prostaglandin J2(1-)		C1=CC([C@@H]([C@H]1C/C=C\\CCCC([O-])=O)/C=C/[C@@H](O)CCCCC)=O	333.443	Prostaglandin J2	InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/p-1/b7-4-,14-13+/t16-,17-,18+/m0/s1	C20H29O4	UQOQENZZLBSFKO-POPPZSFYSA-M	prostaglandin J2	PGJ2		chebi:26346		formula	C20H29O4
chebi:16432		chebi:12973		D-glucopyranosyl-(1->4)-aldehydo-D-mannose		C12H22O11	D-glucosyl-D-mannose	InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12?/m1/s1	OC[C@@H](O)[C@@H](OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C=O	D-glucopyranosyl-(1->4)-aldehydo-D-mannose	342.29648	D-glucopyranosyl-(1->4)-aldehydo-D-manno-hexose	4-O-D-glucopyranosyl-D-mannose	DKXNBNKWCZZMJT-IEGVJGBQSA-N		chebi:47932		beilstein	1295926;	;formula	C12H22O11
chebi:23925				(+)-5-epi-aristolochene		(+)-5-epi-aristolochene	(4R,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene	4betaH-eremophila-9,11-diene	C[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(C)=C	InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1	YONHOSLUBQJXPR-UMVBOHGHSA-N	epi-aristolochene	C15H24	204.35106				beilstein	6500129	3588800;	;reaxys	6500129;	;formula	C15H24;	;pmid	25286411
chebi:73147				N-decanoylsphingosine 1-phosphate		N-decanoylsphing-4-enine-1-phosphate	CerP(d18:1/10:0)	533.72110	C28H56NO6P	InChI=1S/C28H56NO6P/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-23-27(30)26(25-35-36(32,33)34)29-28(31)24-22-20-17-10-8-6-4-2/h21,23,26-27,30H,3-20,22,24-25H2,1-2H3,(H,29,31)(H2,32,33,34)/b23-21+/t26-,27+/m0/s1	WQUGODXHDAKAMW-NBNLIBPQSA-N	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCCCCCC		chebi:16197		formula	C28H56NO6P
chebi:102972				N-[(2R,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxybenzamide		PQVOHAVDCPBJEV-OKEQGEBHSA-N	C31H34N4O6	558.626	InChI=1S/C31H34N4O6/c1-35-25-9-8-22(18-29(36)33-16-13-20-11-14-32-15-12-20)41-28(25)19-40-27-10-7-21(17-24(27)31(35)38)34-30(37)23-5-3-4-6-26(23)39-2/h3-7,10-12,14-15,17,22,25,28H,8-9,13,16,18-19H2,1-2H3,(H,33,36)(H,34,37)/t22-,25-,28+/m1/s1	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4OC)CC(=O)NCCC5=CC=NC=C5		chebi:22702		lincs	LSM-14318;	;formula	C31H34N4O6
chebi:108752				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	460.567	InChI=1S/C24H36N4O5/c1-14(2)25-24(32)27(5)12-20-15(3)11-28(16(4)13-29)23(31)18-7-6-8-19(21(18)33-20)26-22(30)17-9-10-17/h6-8,14-17,20,29H,9-13H2,1-5H3,(H,25,32)(H,26,30)/t15-,16+,20+/m0/s1	DJIXJENXBPUHIX-RZQQEMMASA-N	C24H36N4O5				lincs	LSM-20151;	;formula	C24H36N4O5
chebi:111364				1-(1-tert-butyl-5-tetrazolyl)-N-[(4-chlorophenyl)methyl]-N-(2-oxolanylmethyl)-1-thiophen-2-ylmethanamine		446.010	PKDQPZHGBXEAQY-UHFFFAOYSA-N	C22H28ClN5OS	InChI=1S/C22H28ClN5OS/c1-22(2,3)28-21(24-25-26-28)20(19-7-5-13-30-19)27(15-18-6-4-12-29-18)14-16-8-10-17(23)11-9-16/h5,7-11,13,18,20H,4,6,12,14-15H2,1-3H3	CC(C)(C)N1C(=NN=N1)C(C2=CC=CS2)N(CC3CCCO3)CC4=CC=C(C=C4)Cl				lincs	LSM-22820;	;formula	C22H28ClN5OS
chebi:91036				phosphatidylinositol 36:3(1-)		PI 36:3	PI(36:3)	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(*)=O)(=O)[O-])O	phosphatidylinositol(36:3)	859.533658	C45H80O13P		chebi:57880		formula	C45H80O13P
chebi:115806				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		NQTWUKGAHCTDGB-PWHSHALESA-N	504.620	InChI=1S/C26H40N4O6/c1-6-24(31)27-20-7-8-21-22(13-20)36-17-19(3)30(25(32)16-29-9-11-35-12-10-29)14-18(2)23(34-5)15-28(4)26(21)33/h7-8,13,18-19,23H,6,9-12,14-17H2,1-5H3,(H,27,31)/t18-,19-,23+/m1/s1	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)CN3CCOCC3)C)OC)C	C26H40N4O6		chebi:24995		lincs	LSM-27263;	;formula	C26H40N4O6
chebi:121175				1'-methyl-2'-spiro[12H-benzimidazolo[1,2-c]quinazoline-6,3'-indole]one		InChI=1S/C22H16N4O/c1-25-18-12-6-3-9-15(18)22(21(25)27)24-16-10-4-2-8-14(16)20-23-17-11-5-7-13-19(17)26(20)22/h2-13,23H,1H3	CN1C2=CC=CC=C2C3(C1=O)N=C4C=CC=CC4=C5N3C6=CC=CC=C6N5	352.389	DSGLDBPKJTYIDH-UHFFFAOYSA-N	C22H16N4O				lincs	LSM-32618;	;formula	C22H16N4O
chebi:63683				(13E)-labda-7,13-dien-15-ol		InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18,21H,6-7,9-10,12-14H2,1-5H3/b15-11+/t17-,18-,20+/m0/s1	KPOGKOXAZMFZNM-ATPOGHATSA-N	290.48340	C20H34O	C\\C(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO	(2E)-3-methyl-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-ol	(13E)-labda-7,13-dien-15-ol		chebi:15734		metacyc	CPD-13929;	;formula	C20H34O
chebi:49312				(4E,8E)-beta-humulene		(1E,5E)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene	(1E,5E)-1,4,4-trimethyl-8-methylenecycloundeca-1,5-diene	HAVYZKHVTLAPDZ-PPGMXFKZSA-N	(E,E)-1,4,4-trimethyl-8-methylene-1,5-cycloundecadiene	C15H24	C\\C1=C/CC(C)(C)\\C=C\\CC(=C)CCC1	InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3/b11-6+,14-10+	(4E,8E)-humula-4,8,11-triene	204.35106		chebi:49313		cas	116-04-1;	;beilstein	2554530;	;formula	C15H24
chebi:66927				2-nitrobenzaldehyde		o-nitrobenzaldehyde	151.11950	CMWKITSNTDAEDT-UHFFFAOYSA-N	InChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H	C7H5NO3	2-nitrobenzaldehyde	[H]C(=O)c1ccccc1[N+]([O-])=O		chebi:22698		cas	552-89-6;	;pmid	22613145	19334025	21222460	1650428	22019453	19576690	22130085	20024432	20526512	21552590;	;formula	C7H5NO3;	;reaxys	742624
chebi:89925				PC(dm18:1(11Z)/20:4(8Z,11Z,14Z,17Z))		Phosphatidylcholine(38:5)	792.121	1-(1-Enyl-vaccenoyl)-2-eicsoic acid	Lecithin	C([C@@](CO/C=C\\CCCCCCCC/C=C\\CCCCCC)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC aa C38:5	1-(1-Enyl-vaccenoyl)-2-eicsoate	PC(18:1w7/20:4w3)	GPCho(18:1w7/20:4w3)	GPCho(38:5)	PC(38:5)	Phosphatidylcholine(18:1n7/20:4n3)	GPCho(18:1/20:4)	Phosphatidylcholine(18:1/20:4)	GPCho(18:1n7/20:4n3)	(2-{[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	HPXHHJRUVZWLFU-BKTRUPHPSA-N	PC(18:1/20:4)	1-(1-Enyl-vaccenoyl)-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:1w7/20:4w3)	InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25,27,38,41,45H,6-7,9,11-13,15,18,21,23-24,26,28-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,27-25-,41-38-/t45-/m1/s1	PC(18:1n7/20:4n3)	C46H82NO7P		chebi:36313		hmdb	HMDB11287;	;pmid	24023812;	;formula	C46H82NO7P
chebi:91607				1-(propan-2-ylamino)-3-[2-(1-pyrrolyl)phenoxy]-2-propanol		CC(C)NCC(COC1=CC=CC=C1N2C=CC=C2)O	C16H22N2O2	XVTVPGKWYHWYAD-UHFFFAOYSA-N	274.359	InChI=1S/C16H22N2O2/c1-13(2)17-11-14(19)12-20-16-8-4-3-7-15(16)18-9-5-6-10-18/h3-10,13-14,17,19H,11-12H2,1-2H3				lincs	LSM-1421;	;formula	C16H22N2O2
chebi:62113				3-O-hydroxyphthioceranoyl-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose		C68H130O17S	3-O-[(2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-2-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside	CCCCCCCCCCCCCCCC(O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC	1251.81500	InChI=1S/C68H130O17S/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-56(71)54(9)44-52(7)42-50(5)40-48(3)39-49(4)41-51(6)43-53(8)45-55(10)66(76)83-63-61(74)58(47-70)81-68(84-67-64(85-86(77,78)79)62(75)60(73)57(46-69)80-67)65(63)82-59(72)38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h48-58,60-65,67-71,73-75H,11-47H2,1-10H3,(H,77,78,79)/t48-,49+,50-,51+,52-,53+,54-,55+,56?,57-,58-,60-,61-,62+,63+,64-,65-,67-,68-/m1/s1	JFLBEYZSJQKXCL-FOTLIKEISA-N	Ac2SGL		chebi:26829		pmid	19454700;	;formula	C68H130O17S
chebi:106313				1-[[(2R,3S)-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		C25H33FN4O4	OSFPASGWEYOZJM-JKSBSHDWSA-N	InChI=1S/C25H33FN4O4/c1-5-10-27-25(33)29(4)14-22-16(2)13-30(17(3)15-31)24(32)20-11-18(12-28-23(20)34-22)19-8-6-7-9-21(19)26/h6-9,11-12,16-17,22,31H,5,10,13-15H2,1-4H3,(H,27,33)/t16-,17+,22-/m0/s1	472.553	CCCNC(=O)N(C)C[C@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC=C3F)[C@H](C)CO)C				lincs	LSM-17673;	;formula	C25H33FN4O4
chebi:71723				phosphatidylethanolamine 34:4 zwitterion		PE(34:4)	phosphatidylethanolamine(34:4)	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	C39H70NO8P	PE 34:4		chebi:64612		formula	C39H70NO8P
chebi:7088				N-(3-Benzooxazol-2-yl-4-hydroxy-phenyl)-2-p-tolyloxyacetamide		InChI=1S/C22H18N2O4/c1-14-6-9-16(10-7-14)27-13-21(26)23-15-8-11-19(25)17(12-15)22-24-18-4-2-3-5-20(18)28-22/h2-12,25H,13H2,1H3,(H,23,26)	HPLQXQMAOFYMSV-UHFFFAOYSA-N	C22H18N2O4	Cc1ccc(OCC(=O)Nc2ccc(O)c(c2)-c2nc3ccccc3o2)cc1	374.390	N-(3-Benzooxazol-2-yl-4-hydroxy-phenyl)-2-p-tolyloxyacetamide		chebi:13248		kegg	C11564;	;formula	C22H18N2O4
chebi:109976				1-[[(2R,3S)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea		RGYLHRJGNKTVCX-XXAUWVGASA-N	InChI=1S/C30H38N4O4/c1-21-18-34(22(2)20-35)29(36)26-16-24(15-14-23-10-6-4-7-11-23)17-31-28(26)38-27(21)19-33(3)30(37)32-25-12-8-5-9-13-25/h5,8-9,12-13,16-17,21-23,27,35H,4,6-7,10-11,18-20H2,1-3H3,(H,32,37)/t21-,22+,27-/m0/s1	C30H38N4O4	518.648	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO				lincs	LSM-21403;	;formula	C30H38N4O4
chebi:31523				dromostanolone propionate		NOTIQUSPUUHHEH-UXOVVSIBSA-N	2alpha-methyl-3-oxo-5alpha-androstan-17beta-yl propanoate	17beta-Hydroxy-2alpha-methyl-5alpha-androstan-3-one propionate	2MDTP	Medrotestrone propanoate	Testosterone, 4,5alpha-dihydro-2alpha-methyl-, propionate	2M-DHTP	C23H36O3	360.53014	Medrotestrone propionate	Blackburn Compound	[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](OC(=O)CC)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C[C@@H](C)C(=O)C2	Drostanolone propionate	InChI=1S/C23H36O3/c1-5-21(25)26-20-9-8-17-16-7-6-15-12-19(24)14(2)13-23(15,4)18(16)10-11-22(17,20)3/h14-18,20H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,20+,22+,23+/m1/s1	2alpha-Methyl-4,5-dihydrotestosterone propionate				cas	521-12-0;	;drugbank	DB00858;	;kegg	D01534;	;beilstein	3161958;	;formula	C23H36O3
chebi:114750				N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)benzamide		HRYGWQGTSUEQIC-UHFFFAOYSA-N	C16H16N2O2S	CC1(CC2=C(C(=O)C1)SC(=N2)NC(=O)C3=CC=CC=C3)C	InChI=1S/C16H16N2O2S/c1-16(2)8-11-13(12(19)9-16)21-15(17-11)18-14(20)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,17,18,20)	300.377		chebi:22702		lincs	LSM-26212;	;formula	C16H16N2O2S
chebi:122764				4-methoxy-N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C26H35N3O5	NCKJLHVNZDVZFX-NXMSCROESA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-12-9-20(13-22(23)26(31)29(4)15-24(17)33-6)27-25(30)19-7-10-21(32-5)11-8-19/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18+,24-/m1/s1	469.574		chebi:24995		lincs	LSM-34207;	;formula	C26H35N3O5
chebi:5592				HLo7		585.136	ABYVDBPOASKQRT-UHFFFAOYSA-N	InChI=1S/C15H15N5O4.2HI/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23;;/h1-9H,10-11H2,(H2-,16,21,22,23);2*1H	[I-].[I-].NC(=O)c1cc[n+](COC[n+]2ccc(\\C=N\\O)cc2\\C=N/O)cc1	HLo7	C15H17N5O4.2I				cas	120103-35-7;	;kegg	C07596;	;formula	C15H17N5O4.2I
chebi:104447				1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C21H34N4O4/c1-13(2)23-21(27)24-16-7-8-18-17(9-16)20(26)25(5)11-19(28-6)14(3)10-22-15(4)12-29-18/h7-9,13-15,19,22H,10-12H2,1-6H3,(H2,23,24,27)/t14-,15-,19-/m0/s1	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C	C21H34N4O4	PXLHMJKVTIIEQJ-DOXZYTNZSA-N	406.520		chebi:24995		lincs	LSM-15811;	;formula	C21H34N4O4
chebi:24279				glucosinolate		glucosinolate	C7H11NO9S2R	glucosinolates	317.296	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/*		chebi:24401		wikipedia	Glucosinolate;	;kegg	C17260;	;pmid	22405332	17461791	17139450;	;formula	C7H11NO9S2R
chebi:81352				Gomisin B		Schisantherin B	C28H34O9	InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26-,28-/m0/s1	COc1cc2[C@H](OC(=O)C(\\C)=C/C)[C@@](C)(O)[C@@H](C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC	BKGUPIVDQHHVMV-RZGKOBFOSA-N	514.56420				cas	58546-55-7;	;kegg	C17814;	;formula	C28H34O9
chebi:106670				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		VYMZHXXUXXOUBO-IGCXYCKISA-N	InChI=1S/C18H29N3O5S/c1-12-9-19-13(2)11-26-16-8-14(20-27(5,23)24)6-7-15(16)18(22)21(3)10-17(12)25-4/h6-8,12-13,17,19-20H,9-11H2,1-5H3/t12-,13+,17+/m1/s1	399.507	C18H29N3O5S	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-18028;	;formula	C18H29N3O5S
chebi:119452				LSM-30901		C33H36FN3O4	InChI=1S/C33H36FN3O4/c1-21-17-37(22(2)19-38)33(40)31-30(27-11-7-8-12-28(27)36(31)4)26-10-6-5-9-24(26)20-41-29(21)18-35(3)32(39)23-13-15-25(34)16-14-23/h5-16,21-22,29,38H,17-20H2,1-4H3/t21-,22-,29+/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N2C)[C@@H](C)CO	557.656	RTAWYMNQWKWMFE-IHMCZWCLSA-N		chebi:46867		lincs	LSM-30901;	;formula	C33H36FN3O4
chebi:120866				4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-5-furo[3,2-b]pyrrolecarboxylic acid methyl ester		HCNZHWJLJVQEKZ-UHFFFAOYSA-N	352.385	C20H20N2O4	CC1=CC2=C(O1)C=C(N2CC(=O)N3CCCC4=CC=CC=C43)C(=O)OC	InChI=1S/C20H20N2O4/c1-13-10-16-18(26-13)11-17(20(24)25-2)22(16)12-19(23)21-9-5-7-14-6-3-4-8-15(14)21/h3-4,6,8,10-11H,5,7,9,12H2,1-2H3				lincs	LSM-32309;	;formula	C20H20N2O4
chebi:78866				hexacosahexaenoic acid		hexacosahexaenoic acids		chebi:26208	chebi:59202	chebi:27283		
chebi:129290				N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]cyclopentanecarboxamide		C1CCC(C1)C(=O)NC[C@@H]2[C@H]([C@H](N2)CO)C3=CC=CC=C3	C17H24N2O2	GKCBGAKXGFCFTF-BZUAXINKSA-N	InChI=1S/C17H24N2O2/c20-11-15-16(12-6-2-1-3-7-12)14(19-15)10-18-17(21)13-8-4-5-9-13/h1-3,6-7,13-16,19-20H,4-5,8-11H2,(H,18,21)/t14-,15-,16-/m1/s1	288.385				lincs	LSM-40841;	;formula	C17H24N2O2
chebi:113485				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid methyl ester		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC)N=N2)[C@@H](C)CO	C18H31N5O5	UUDITCQIVHGHRN-YCPHGPKFSA-N	InChI=1S/C18H31N5O5/c1-13-8-23(14(2)11-24)17(25)6-5-7-22-9-15(19-20-22)12-28-16(13)10-21(3)18(26)27-4/h9,13-14,16,24H,5-8,10-12H2,1-4H3/t13-,14+,16+/m1/s1	397.470		chebi:24995		lincs	LSM-24892;	;formula	C18H31N5O5
chebi:110643				2-methoxy-N-[(4R,7R,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		513.627	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3OC	PWYLLXJABFYBFY-KYTVRQNUSA-N	InChI=1S/C28H39N3O6/c1-19-14-31(15-21-9-7-8-10-24(21)35-5)20(2)17-37-25-12-11-22(29-27(32)18-34-4)13-23(25)28(33)30(3)16-26(19)36-6/h7-13,19-20,26H,14-18H2,1-6H3,(H,29,32)/t19-,20-,26+/m1/s1	C28H39N3O6		chebi:24995		lincs	LSM-22088;	;formula	C28H39N3O6
chebi:86074				(24S,25)-dihydroxycholesterol		cholest-5-en-3beta,24S,25-triol	24S,25-dihydroxycholesterol	418.65230	(3beta,24S)-cholest-5-ene-3,24,25-triol	C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C27H46O3	OFNJCHBCBBSWHW-XVYZBDJZSA-N	InChI=1S/C27H46O3/c1-17(6-11-24(29)25(2,3)30)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1		chebi:35348		pmid	14640697;	;reaxys	2629565;	;formula	C27H46O3;	;lipid_maps_instance	LMST01010128
chebi:62839				1-acyl-sn-glycerol 2,3-cyclic phosphate		C4H6O6PR	1-O-acyl-sn-glycerol 2,3-cyclic phosphate	181.06060	1-O-acyl-sn-glycerol 2,3-cyclic phosphates	OP1(=O)OC[C@@H](COC([*])=O)O1	1-acyl-sn-glycerol 2,3-cyclic phosphates		chebi:16961		formula	C4H6O6PR
chebi:107497				2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]thio]-N-(2-ethyl-6-methylphenyl)acetamide		CCC1=CC=CC(=C1NC(=O)CSC2=NN=C(N2C)CCCOC3=C(C=C(C=C3)Cl)Cl)C	C23H26Cl2N4O2S	493.451	InChI=1S/C23H26Cl2N4O2S/c1-4-16-8-5-7-15(2)22(16)26-21(30)14-32-23-28-27-20(29(23)3)9-6-12-31-19-11-10-17(24)13-18(19)25/h5,7-8,10-11,13H,4,6,9,12,14H2,1-3H3,(H,26,30)	HPOGCIRVHHLONM-UHFFFAOYSA-N		chebi:13248		lincs	LSM-18852;	;formula	C23H26Cl2N4O2S
chebi:64821				3,5-dimethylbenzoic acid		UMVOQQDNEYOJOK-UHFFFAOYSA-N	Cc1cc(C)cc(c1)C(O)=O	C9H10O2	Mesitylenic acid	150.17450	3,5-dimethylbenzoic acid	InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)		chebi:64810		cas	499-06-9;	;reaxys	1072182;	;formula	C9H10O2
chebi:127410				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		FBDVMTHRQHSDLA-DQCZWYHMSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	InChI=1S/C31H41F3N4O5/c1-21-17-38(22(2)20-39)30(41)26-16-25(35-29(40)10-11-37-12-14-42-15-13-37)8-9-27(26)43-28(21)19-36(3)18-23-4-6-24(7-5-23)31(32,33)34/h4-9,16,21-22,28,39H,10-15,17-20H2,1-3H3,(H,35,40)/t21-,22-,28-/m1/s1	C31H41F3N4O5	606.677				lincs	LSM-38968;	;formula	C31H41F3N4O5
chebi:66165				sandwicensin		C21H22O4	3-hydroxy-9-methoxy-10-prenylpterocarpan	ZFUZIYGRFSXEIQ-UWJYYQICSA-N	338.39700	InChI=1S/C21H22O4/c1-12(2)4-6-15-18(23-3)9-8-14-17-11-24-19-10-13(22)5-7-16(19)21(17)25-20(14)15/h4-5,7-10,17,21-22H,6,11H2,1-3H3/t17-,21-/m0/s1	[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(OC)ccc21	(6aR,11aR)-9-methoxy-10-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol		chebi:35618	chebi:26377		lipid_maps_instance	LMPK12070013;	;pmid	20079815	18087807	19721263	9170286	12803562;	;formula	C21H22O4;	;reaxys	9220627
chebi:10053				Xaa-Lys		Xaa-Lys	202.231	NCCCC[C@H](NC(=O)[C@@H](N)[*])C(O)=O	C8H16N3O3R				kegg	C01463;	;formula	C8H16N3O3R
chebi:2807				arbutin 6-phosphate		352.23110	Arbutin 6-phosphate	Arbutin-6P	InChI=1S/C12H17O10P/c13-6-1-3-7(4-2-6)21-12-11(16)10(15)9(14)8(22-12)5-20-23(17,18)19/h1-4,8-16H,5H2,(H2,17,18,19)/t8-,9-,10+,11-,12-/m1/s1	O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)Oc1ccc(O)cc1	4-hydroxyphenyl 6-O-phosphono-beta-D-glucopyranoside	C12H17O10P	FBHYCDOVYMVLEN-RMPHRYRLSA-N		chebi:22798		kegg	C06187;	;formula	C12H17O10P
chebi:104587				4-(dimethylamino)-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		ZCLFEQBFHRMJFK-JVPIYLDOSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	C34H53N5O5	InChI=1S/C34H53N5O5/c1-25-21-39(26(2)24-40)34(42)30-20-29(36-33(41)11-9-18-37(4)5)12-13-31(30)44-27(3)10-7-8-19-43-32(25)23-38(6)22-28-14-16-35-17-15-28/h12-17,20,25-27,32,40H,7-11,18-19,21-24H2,1-6H3,(H,36,41)/t25-,26+,27+,32-/m1/s1	611.816		chebi:24995		lincs	LSM-15950;	;formula	C34H53N5O5
chebi:112555				1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea		C28H37N7O5	GHLJLHKVBJDFKH-CZSZKKDXSA-N	551.638	InChI=1S/C28H37N7O5/c1-20-16-34(21(2)18-36)27(37)11-7-13-35-23(15-30-32-35)19-39-25(20)17-33(3)28(38)31-22-8-6-9-24(14-22)40-26-10-4-5-12-29-26/h4-6,8-10,12,14-15,20-21,25,36H,7,11,13,16-19H2,1-3H3,(H,31,38)/t20-,21+,25+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@@H](C)CO		chebi:24995		lincs	LSM-23965;	;formula	C28H37N7O5
chebi:17861		chebi:11973	chebi:20333		4-chlorobenzoate		[O-]C(=O)c1ccc(Cl)cc1	InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1	p-chlorobenzoate	pCl-benzoate anion	4-chlorobenzoate	XRHGYUZYPHTUJZ-UHFFFAOYSA-M	155.55816	C7H4ClO2		chebi:23133		um-bbd_compid	c0103;	;kegg	C02370;	;formula	C7H4ClO2;	;gmelin	326210;	;beilstein	3904780;	;reaxys	3904780
chebi:116870				3-nitro-4-(2-oxolanylmethylamino)-N-(2-phenylethyl)benzamide		C20H23N3O4	InChI=1S/C20H23N3O4/c24-20(21-11-10-15-5-2-1-3-6-15)16-8-9-18(19(13-16)23(25)26)22-14-17-7-4-12-27-17/h1-3,5-6,8-9,13,17,22H,4,7,10-12,14H2,(H,21,24)	369.415	C1CC(OC1)CNC2=C(C=C(C=C2)C(=O)NCCC3=CC=CC=C3)[N+](=O)[O-]	RMKCKRIEOFMFOH-UHFFFAOYSA-N		chebi:22702		lincs	LSM-28321;	;formula	C20H23N3O4
chebi:100012				N-[(2R,4aR,12aR)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-pyrazinecarboxamide		C28H35N5O5	521.609	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=NC=CN=C4)CC(=O)NCC5CCCCC5	InChI=1S/C28H35N5O5/c1-33-23-9-8-20(14-26(34)31-15-18-5-3-2-4-6-18)38-25(23)17-37-24-10-7-19(13-21(24)28(33)36)32-27(35)22-16-29-11-12-30-22/h7,10-13,16,18,20,23,25H,2-6,8-9,14-15,17H2,1H3,(H,31,34)(H,32,35)/t20-,23-,25+/m1/s1	KUAQBUHJEIVZQC-XRODADMRSA-N		chebi:37622		lincs	LSM-11391;	;formula	C28H35N5O5
chebi:88915				PC(20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z))		1-Eicsoatetraenoyl-2-linoleoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(20:4/18:2)	Lecithin	Phosphatidylcholine(20:4w3/18:2w6)	GPCho(20:4/18:2)	PC(38:6)	InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-22,24-26,44H,6-7,9,11-13,18-19,23,27-43H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,24-21-,26-25-/t44-/m1/s1	PC aa C38:6	806.105	(2-{[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(20:4n3/18:2n6)	PC(20:4w3/18:2w6)	C46H80NO8P	GPCho(20:4w3/18:2w6)	1-Eicsoic acid	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(38:6)	Phosphatidylcholine(20:4n3/18:2n6)	1-Eicsoate	PC(20:4/18:2)	GPCho(38:6)	CEJUIQBITPKHHY-OWEZASBCSA-N	PC(20:4n3/18:2n6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08467;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H80NO8P;	;pmid	24023812
chebi:119423				LSM-30872		InChI=1S/C32H38N4O3/c1-22-17-36(23(2)20-37)32(38)31-30(27-11-7-8-12-28(27)35(31)4)26-10-6-5-9-25(26)21-39-29(22)19-34(3)18-24-13-15-33-16-14-24/h5-16,22-23,29,37H,17-21H2,1-4H3/t22-,23-,29+/m0/s1	VVAFPBTXPBKEIX-SBZVUBOMSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=NC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	526.670	C32H38N4O3		chebi:46867		lincs	LSM-30872;	;formula	C32H38N4O3
chebi:76222				1-O-acyl-N-acylsphingosine		ceramide 1-carboxylate ester	N,O-diacylsphingosine	C20H35NO4R2	1-O-acyl-N-acylsphingosine	1-O-acylceramide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC([*])=O)NC([*])=O	1-acyl-N-acylsphingosine		chebi:17761	chebi:133444		formula	C20H35NO4R2
chebi:70084				(2E,4E)-N-[(4-hydroxy-3-methoxyphenyl)ethyl]-2,4-decadienamide		InChI=1S/C19H27NO3/c1-3-4-5-6-7-8-9-10-19(22)20-14-13-16-11-12-17(21)18(15-16)23-2/h7-12,15,21H,3-6,13-14H2,1-2H3,(H,20,22)/b8-7+,10-9+	ZEOWENGRGGSHMT-XBLVEGMJSA-N	CCCCC\\C=C\\C=C\\C(=O)NCCc1ccc(O)c(OC)c1	317.42260	C19H27NO3		chebi:51683		pmid	21158422;	;formula	C19H27NO3
chebi:51913				Goe 6976		GO6976	Go-6976	12-(2-cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrolo[3,4-c]carbazole	InChI=1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)	C24H18N4O	378.42608	Go 6976	VWVYILCFSYNJHF-UHFFFAOYSA-N	Cn1c2ccccc2c2c3C(=O)NCc3c3c4ccccc4n(CCC#N)c3c12	3-(13-methyl-5-oxo-5,6,7,13-tetrahydro-12H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12-yl)propanenitrile				beilstein	8588138;	;cas	136194-77-9;	;lincs	LSM-1211;	;formula	C24H18N4O
chebi:125227				5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxo-1-prop-2-enyl-5-spiro[indole-3,2'-oxolane]yl]-6-benzo[b][1,4]benzoxazepinone		C[C@H]1[C@@H]([C@H](O[C@@]12C3=C(C=CC(=C3)N4C5=CC=CC=C5OC6=CC=CC=C6C4=O)N(C2=O)CC=C)CCO)[Si](C)(C)F	572.700	C32H33FN2O5Si	BWNRFAFWYOBFHA-ZBQHPAGASA-N	InChI=1S/C32H33FN2O5Si/c1-5-17-34-24-15-14-21(35-25-11-7-9-13-27(25)39-26-12-8-6-10-22(26)30(35)37)19-23(24)32(31(34)38)20(2)29(41(3,4)33)28(40-32)16-18-36/h5-15,19-20,28-29,36H,1,16-18H2,2-4H3/t20-,28+,29-,32+/m0/s1		chebi:35618		lincs	LSM-36695;	;formula	C32H33FN2O5Si
chebi:87567				1-hepten-3-one		OYLCUJRJCUXQBQ-UHFFFAOYSA-N	112.16960	CCCCC(=O)C=C	n-butylacrolein	vinyl butyl ketone	C7H12O	InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h4H,2-3,5-6H2,1H3	hept-1-en-3-one		chebi:51689		cas	2918-13-0;	;pmid	24193576	16356517;	;formula	C7H12O;	;reaxys	1700018
chebi:29691				Tetraphyllicine		NSC72114	C\\C=C1\\CN2[C@H]3C[C@]45[C@H](O)C3[C@H]1C[C@H]2[C@@H]4N(C)c1ccccc51	Tetraphyllicine	C20H24N2O	InChI=1S/C20H24N2O/c1-3-11-10-22-15-8-12(11)17-16(22)9-20(19(17)23)13-6-4-5-7-14(13)21(2)18(15)20/h3-7,12,15-19,23H,8-10H2,1-2H3/b11-3-/t12-,15-,16-,17?,18-,19+,20+/m0/s1	VBEQZFNVRMPLSM-DTIPLSSUSA-N	308.418				cas	509-38-6;	;kegg	C12075;	;knapsack	C00024284	C00026059;	;formula	C20H24N2O
chebi:75594				dT10		5'-d(*tp*tp*tp*tp*tp*tp*tp*tp*tp*t)-3'	d(TpTp)4TpT	2979.96720	T10	5'-D(*TP*TP*TP*TP*TP*TP*TP*TP*TP*T)-3'	UTLVQENMPIUJSJ-QTARTGBFSA-N	DNA T10	C100H131N20O68P9	5'-T10-3'	InChI=1S/C100H131N20O68P9/c1-41-21-111(91(133)101-81(41)123)71-11-51(122)62(171-71)32-161-189(143,144)181-53-13-73(113-23-43(3)83(125)103-93(113)135)173-64(53)34-163-191(147,148)183-55-15-75(115-25-45(5)85(127)105-95(115)137)175-66(55)36-165-193(151,152)185-57-17-77(117-27-47(7)87(129)107-97(117)139)177-68(57)38-167-195(155,156)187-59-19-79(119-29-49(9)89(131)109-99(119)141)179-70(59)40-169-197(159,160)188-60-20-80(120-30-50(10)90(132)110-100(120)142)178-69(60)39-168-196(157,158)186-58-18-78(118-28-48(8)88(130)108-98(118)140)176-67(58)37-166-194(153,154)184-56-16-76(116-26-46(6)86(128)106-96(116)138)174-65(56)35-164-192(149,150)182-54-14-74(114-24-44(4)84(126)104-94(114)136)172-63(54)33-162-190(145,146)180-52-12-72(170-61(52)31-121)112-22-42(2)82(124)102-92(112)134/h21-30,51-80,121-122H,11-20,31-40H2,1-10H3,(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,101,123,133)(H,102,124,134)(H,103,125,135)(H,104,126,136)(H,105,127,137)(H,106,128,138)(H,107,129,139)(H,108,130,140)(H,109,131,141)(H,110,132,142)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+/m0/s1	5'-TTTTTTTTTT-3'	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O	single-stranded dT10	5'-d(TTTTTTTTTT)-3'				reaxys	5896870;	;formula	C100H131N20O68P9;	;pmid	2413066
chebi:3341				Camoensine		InChI=1S/C14H18N2O/c17-14-5-1-3-13-10-7-11(9-16(13)14)12-4-2-6-15(12)8-10/h1,3,5,10-12H,2,4,6-9H2/t10?,11?,12-/m1/s1	BQLVLWNCTINETI-HTAVTVPLSA-N	Camoensine	O=c1cccc2[C@@H]3C[C@@H](Cn12)[C@H]1CCCN1C3	230.306	C14H18N2O				cas	58845-83-3;	;kegg	C10758;	;knapsack	C00002215;	;formula	C14H18N2O
chebi:16690		chebi:5566	chebi:14378	chebi:14382	chebi:24446		guanosine 3'-diphosphate 5'-triphosphate		Guanosine pentaphosphate	KCPMACXZAITQAX-UUOKFMHZSA-N	InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1	guanosine 5'-(tetrahydrogen triphosphate) 3'-(trihydrogen diphosphate)	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H]1O	Guanosine 5'-triphosphate,3'-diphosphate	C10H18N5O20P5	683.14020	Guanosine 3'-diphosphate 5'-triphosphate		chebi:37121	chebi:37124		beilstein	1205996;	;cas	38918-96-6;	;kegg	C04494;	;formula	C10H18N5O20P5
chebi:89175				(E)-3-decen-1-ol		dec-3-en-1-ol	OCCC=CCCCCCC	(3E)-3-Decen-1-ol	InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h7-8,11H,2-6,9-10H2,1H3	(E)-3-Decenol	trans-3-Decen-1-ol	MTIJDFJGPCJFKE-UHFFFAOYSA-N	C10H20O	156.266		chebi:2571		cas	10339-60-3;	;hmdb	HMDB13810;	;formula	C10H20O
chebi:74035				small nuclear RNA		U-RNAs	small nuclear RNAs	small nuclear ribonucleic acid	snRNA	snRNAs	U-RNA	small nuclear ribonucleic acids		chebi:33697		wikipedia	Small_nuclear_RNA;	;pmid	22907602	23426875	23070852	23727230	23740936	23394998	23348838	23190533
chebi:112581				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester		509.598	C27H35N5O5	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)N=N2)[C@@H](C)CO	SUQKGVARFDJMIR-ZYLNGJIFSA-N	InChI=1S/C27H35N5O5/c1-19-14-32(20(2)17-33)26(34)12-7-13-31-15-22(28-29-31)18-36-25(19)16-30(3)27(35)37-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,15,19-20,25,33H,7,12-14,16-18H2,1-3H3/t19-,20-,25+/m0/s1		chebi:24995		lincs	LSM-23991;	;formula	C27H35N5O5
chebi:106864				N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		596.759	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	DXYWKCBATINIRK-ZASNTINBSA-N	C33H48N4O6	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24-,25+,30-/m1/s1		chebi:24995		lincs	LSM-18219;	;formula	C33H48N4O6
chebi:74272				(R)-3-hydroxydecanoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxydecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(R)-3-hydroxydecanoyl-CoA	CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19-,20-,24-,25-,26+,30-/m1/s1	C31H50N7O18P3S	HIVSMYZAMUNFKZ-PDQACDDGSA-J	933.75100	(3R)-hydroxydecanoyl-CoA	(R)-3-hydroxydecanoyl-coenzyme A(4-)		chebi:86041	chebi:57319		metacyc	CPD-12777;	;formula	C31H50N7O18P3S
chebi:95643				LSM-7022		InChI=1S/C22H31N5O5S/c1-6-7-17-8-18-21(23-9-17)32-19(15(2)10-27(22(18)29)16(3)13-28)11-26(5)33(30,31)20-12-25(4)14-24-20/h6-9,12,14-16,19,28H,10-11,13H2,1-5H3/t15-,16-,19+/m0/s1	KGPKEHLIXQTDQP-TXPKVOOTSA-N	C22H31N5O5S	477.579	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)S(=O)(=O)C3=CN(C=N3)C)C)[C@@H](C)CO		chebi:35618		lincs	LSM-7022;	;formula	C22H31N5O5S
chebi:28739		chebi:20341		(4-chlorophenoxy)acetate		SODPIMGUZLOIPE-UHFFFAOYSA-M	(4-chlorophenoxy)acetate	185.58414	[O-]C(=O)COc1ccc(Cl)cc1	C8H6ClO3	InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/p-1	4-chlorophenoxyacetate		chebi:23151		beilstein	3953518;	;um-bbd_compid	c0294;	;gmelin	397081;	;formula	C8H6ClO3
chebi:122518				N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		444.525	SSJRVKKQRIQXRQ-VFCRVFHLSA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C23H32N4O5/c1-14-11-26(4)15(2)13-31-20-10-17(24-22(28)19-9-16(3)32-25-19)7-8-18(20)23(29)27(5)12-21(14)30-6/h7-10,14-15,21H,11-13H2,1-6H3,(H,24,28)/t14-,15-,21+/m0/s1	C23H32N4O5		chebi:24995		lincs	LSM-33961;	;formula	C23H32N4O5
chebi:120547				2-(3-indolylidene)-4-(4-methylphenyl)-3H-thiazole		InChI=1S/C18H14N2S/c1-12-6-8-13(9-7-12)17-11-21-18(20-17)15-10-19-16-5-3-2-4-14(15)16/h2-11,20H,1H3	TTXYBUUSDHYZBF-UHFFFAOYSA-N	C18H14N2S	290.384	CC1=CC=C(C=C1)C2=CSC(=C3C=NC4=CC=CC=C43)N2				lincs	LSM-31990;	;formula	C18H14N2S
chebi:83417				1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-)		(2R)-2,3-bis(octanoyloxy)propyl (1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonatooxy)cyclohexyl phosphate	1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol 3,4-bisphosphate)(5-)	XLNCEHRXXWQMPK-AWGZLWLLSA-I	C25H44O19P3	741.52950	PIP2[3',4'](8:0/8:0)(5-)	1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)	CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC	InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/p-5/t17-,20-,21-,22+,23+,24+,25+/m1/s1	PtdIns(3,4)P2diC8 (5-)		chebi:57658		formula	C25H44O19P3
chebi:92267				N-(4-bromophenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide		InChI=1S/C15H11BrN2O2S/c16-10-5-7-11(8-6-10)17-14(19)9-18-15(20)12-3-1-2-4-13(12)21-18/h1-8H,9H2,(H,17,19)	CKRADAOJYXHLJA-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=O)N(S2)CC(=O)NC3=CC=C(C=C3)Br	C15H11BrN2O2S	363.230				lincs	LSM-2322;	;formula	C15H11BrN2O2S
chebi:65412				ansaetherone		(2S,3E,5Z,14S,15R)-5-ethylidene-11-hydroxy-14-{[(2R,5R,6R)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3,7,15-trimethyl-2,5-dihydro-2,13-ethano-1,9-benzoxazacycloundecine-6,8(7H,9H)-dione	471.54270	C26H33NO7	[H][C@@]1(CC[C@@H](O)[C@@H](C)O1)O[C@H]1[C@H](C)[C@]2([H])Oc3c(NC(=O)C(C)C(=O)C(=C/C)\\C=C2/C)cc(O)cc13	JSYTVJCZLSFGTM-HNLRCUENSA-N	InChI=1S/C26H33NO7/c1-6-16-9-12(2)23-14(4)24(33-21-8-7-20(29)15(5)32-21)18-10-17(28)11-19(25(18)34-23)27-26(31)13(3)22(16)30/h6,9-11,13-15,20-21,23-24,28-29H,7-8H2,1-5H3,(H,27,31)/b12-9+,16-6-/t13?,14-,15-,20-,21+,23-,24+/m1/s1		chebi:24995		formula	C26H33NO7
chebi:99150				LSM-10529		600.730	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4C#N)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C33H36N4O5S/c1-22-18-37(23(2)20-38)33(39)32-31(27-14-8-9-15-28(27)36(32)4)26-13-7-5-12-25(26)21-42-29(22)19-35(3)43(40,41)30-16-10-6-11-24(30)17-34/h5-16,22-23,29,38H,18-21H2,1-4H3/t22-,23+,29-/m1/s1	C33H36N4O5S	VOTKEIORIBNPMA-RLPNJSHFSA-N		chebi:46867		lincs	LSM-10529;	;formula	C33H36N4O5S
chebi:70960				alpha-methylhistidine		InChI=1S/C7H11N3O2/c1-7(8,6(11)12)2-5-3-9-4-10-5/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)	alpha-methylhistidine	2-amino-3-(1H-imidazol-5-yl)-2-methylpropanoic acid	CC(N)(Cc1cnc[nH]1)C(O)=O	HRRYYCWYCMJNGA-UHFFFAOYSA-N	169.18110	C7H11N3O2		chebi:83925		pmid	22770225;	;metacyc	CPD-10906;	;formula	C7H11N3O2;	;reaxys	957971
chebi:114268				1-(2-methylpropyl)-2-thiophen-2-ylbenzimidazole		InChI=1S/C15H16N2S/c1-11(2)10-17-13-7-4-3-6-12(13)16-15(17)14-8-5-9-18-14/h3-9,11H,10H2,1-2H3	C15H16N2S	256.368	WWVYTOAJWOLNPK-UHFFFAOYSA-N	CC(C)CN1C2=CC=CC=C2N=C1C3=CC=CS3				lincs	LSM-25728;	;formula	C15H16N2S
chebi:96885				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid phenyl ester		InChI=1S/C23H33N5O5/c1-17-12-28(18(2)15-29)22(30)10-7-11-27-13-19(24-25-27)16-32-21(17)14-26(3)23(31)33-20-8-5-4-6-9-20/h4-6,8-9,13,17-18,21,29H,7,10-12,14-16H2,1-3H3/t17-,18-,21+/m1/s1	459.540	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC=CC=C3)N=N2)[C@H](C)CO	NWYXEXAEFWIOJN-OPYAIIAOSA-N	C23H33N5O5		chebi:24995		lincs	LSM-8264;	;formula	C23H33N5O5
chebi:94086				2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[2-(2-hydroxyethoxy)phenyl]-1'-[2-methoxyethoxy(oxo)methyl]-1,2'-dioxo-8-[oxo-[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-3,4-diphenyl-5'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]yl]prop-2-ynyl]propanedioic acid dimethyl ester		1007.052	NMHFAXRTWCWMAY-NPTJWLTHSA-N	COCCOC(=O)N1C2=C(C=C(C=C2)C#CCC(C(=O)OC)C(=O)OC)[C@]3(C1=O)[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC=CC=C5OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N8CCN(CC8)C9=NC=CC=N9	C55H54N6O13	InChI=1S/C55H54N6O13/c1-69-32-33-73-54(68)60-41-23-22-35(14-12-20-39(49(64)70-2)50(65)71-3)34-40(41)55(52(60)67)43(48(63)58-26-28-59(29-27-58)53-56-24-13-25-57-53)45-51(66)74-46(37-17-8-5-9-18-37)44(36-15-6-4-7-16-36)61(45)47(55)38-19-10-11-21-42(38)72-31-30-62/h4-11,13,15-19,21-25,34,39,43-47,62H,20,26-33H2,1-3H3/t43-,44-,45-,46+,47+,55-/m0/s1				lincs	LSM-4692;	;formula	C55H54N6O13
chebi:40117				1,4'-bipiperidine		QDVBKXJMLILLLB-UHFFFAOYSA-N	168.280	4-piperidin-1-ylpiperidine	C10H20N2	4-PIPERIDINO-PIPERIDINE	1,4'-bipiperidyl	C1CCCCN1C2CCNCC2	1,4'-bipiperidine	InChI=1S/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2		chebi:49328		cas	4897-50-1;	;pdbechem	4PN;	;gmelin	1723446;	;formula	C10H20N2;	;beilstein	1098957;	;drugbank	DB03056
chebi:83042				undecenoate		undecenoates		chebi:59558	chebi:59203	chebi:82680		formula	
chebi:9947				veracevine		Veracevin	[H][C@@]12CC[C@H](C)CN1C[C@@]1([H])[C@]3(O)C[C@]45O[C@]6(O)[C@@H](O)CC[C@@]4(C)[C@]6([H])CC[C@@]5([H])[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O	InChI=1S/C27H43NO8/c1-14-4-7-18-22(3,31)26(34)17(12-28(18)11-14)24(33)13-25-16(23(24,32)10-20(26)30)6-5-15-21(25,2)9-8-19(29)27(15,35)36-25/h14-20,29-35H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27-/m0/s1	509.63220	Veracevine	4,9-epoxycevane-3beta,4beta,12,14,16beta,17,20-heptol	Cevane-3-beta,4-beta,12,14,16-beta,17,20-heptol, 4,9-epoxy-	Protocevine	C27H43NO8	Protocevin	4alpha,9-epoxycevane-3beta,4beta,12,14,16beta,17,20-heptol	MZHXYVMEVBEFAL-XXFAKQOHSA-N		chebi:35681	chebi:59780	chebi:26878		cas	5876-23-3;	;kegg	C10828;	;formula	C27H43NO8;	;agr	IND92029567;	;beilstein	99117;	;reaxys	99117;	;knapsack	C00002269
chebi:62202				glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A		InChI=1S/C137H250N2O68P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)189-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)194-123-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)188-99(155)67-61-55-49-43-36-30-24-18-12-6)128(186-81-95-107(161)122(193-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(191-95)207-211(182,183)184)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)192-96(121(123)204-208(173,174)175)82-187-136(134(169)170)74-93(201-137(135(171)172)73-87(147)105(159)116(202-137)89(149)76-141)120(119(203-136)91(151)78-143)198-132-113(167)124(126(205-209(176,177)178)117(196-132)90(150)77-142)200-133-114(168)125(199-131-112(166)108(162)106(160)94(79-144)190-131)127(206-210(179,180)181)118(197-133)92(152)80-185-130-111(165)109(163)110(164)115(195-130)88(148)75-140/h83-96,103-133,140-152,159-168H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,169,170)(H,171,172)(H2,173,174,175)(H2,176,177,178)(H2,179,180,181)(H2,182,183,184)/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113+,114+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130+,131-,132-,133-,136-,137-/m1/s1	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose	PGWHDOSYAOIVFB-QKGFAXFKSA-N	3137.324	[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP(O)(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@@H]([C@H](O[C@@H]([C@H]4OP(=O)(O)O)[C@H](CO)O)O[C@@H]5[C@@H](C[C@](O[C@@]5([C@@H](CO)O)[H])(OC[C@@H]6[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O6)C(O)=O)O[C@]8(C(O)=O)C[C@@H](O)[C@H]([C@](O8)([C@H](O)CO)[H])O)O)O	C137H250N2O68P4		chebi:25051	chebi:87659	chebi:87691		formula	C137H250N2O68P4
chebi:127456				[(1R,2aS,8bS)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone		362.423	C22H22N2O3	InChI=1S/C22H22N2O3/c25-13-19-20-16-8-4-5-9-17(16)23(21(26)15-10-11-15)12-18(20)24(19)22(27)14-6-2-1-3-7-14/h1-9,15,18-20,25H,10-13H2/t18-,19+,20+/m1/s1	ASBISCBCTXZQKG-AABGKKOBSA-N	C1CC1C(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C4=CC=CC=C4)CO)C5=CC=CC=C52				lincs	LSM-39014;	;formula	C22H22N2O3
chebi:97839				4-chloro-N-[(2R,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		JYNGQINEBKOLSY-PNCHPQGNSA-N	C23H32Cl2N2O4S	InChI=1S/C23H32Cl2N2O4S/c1-17(13-27(18(2)16-28)14-19-7-5-6-8-22(19)25)23(31-4)15-26(3)32(29,30)21-11-9-20(24)10-12-21/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18-,23+/m1/s1	503.484	C[C@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC		chebi:35358		lincs	LSM-9218;	;formula	C23H32Cl2N2O4S
chebi:100940				N-[2-[(2R,5R,6S)-5-[[(4-chloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-(2-pyridinyl)acetamide		C1C[C@H]([C@H](O[C@H]1CCNC(=O)CC2=CC=CC=N2)CO)NC(=O)NC3=CC=C(C=C3)Cl	JTIOTWTUDVMQPE-VAMGGRTRSA-N	InChI=1S/C22H27ClN4O4/c23-15-4-6-16(7-5-15)26-22(30)27-19-9-8-18(31-20(19)14-28)10-12-25-21(29)13-17-3-1-2-11-24-17/h1-7,11,18-20,28H,8-10,12-14H2,(H,25,29)(H2,26,27,30)/t18-,19-,20-/m1/s1	C22H27ClN4O4	446.928				lincs	LSM-12313;	;formula	C22H27ClN4O4
chebi:132191				2'-deoxy-5-(4,5-dihydroxypentyl)uridine		dhpdU	InChI=1S/C14H22N2O7/c17-6-9(19)3-1-2-8-5-16(14(22)15-13(8)21)12-4-10(20)11(7-18)23-12/h5,9-12,17-20H,1-4,6-7H2,(H,15,21,22)/t9?,10-,11+,12+/m0/s1	2'-deoxy-5-(4,5-dihydroxypentyl)uridine	5-(4,5-dihydroxypentyl)-2'-deoxyuridine	330.334	C14H22N2O7	XMJPAHNUWXBESH-FGHRXAJISA-N	C1=C(CCCC(CO)O)C(NC(N1[C@@H]2O[C@H](CO)[C@H](C2)O)=O)=O		chebi:19255		pmid	22817898;	;formula	C14H22N2O7;	;reaxys	763978
chebi:83850				N-docosenoylsphingosine-1-phosphocholine		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C24H48N2O6P	491.62150	N-(docosenoyl)-sphing-4-enine-1-phosphocholine		chebi:17636	chebi:72529		formula	C24H48N2O6P
chebi:73018				tiglylglycine		157.16710	C7H11NO3	N-[(2E)-2-methylbut-2-enoyl]glycine	C\\C=C(/C)C(=O)NCC(O)=O	N-Tiglylglycine	WRUSVQOKJIDBLP-HWKANZROSA-N	InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+		chebi:16180		cas	35842-45-6;	;hmdb	HMDB00959;	;reaxys	2206218;	;formula	C7H11NO3
chebi:100559				2-[(3R,6aR,8S,10aR)-1-[cyclopentyl(oxo)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3CCCC3)O	C19H32N2O5	InChI=1S/C19H32N2O5/c1-20(2)18(23)9-15-7-8-16-17(26-15)12-25-11-14(22)10-21(16)19(24)13-5-3-4-6-13/h13-17,22H,3-12H2,1-2H3/t14-,15+,16-,17+/m1/s1	368.469	XUIBJKJBLJUMMA-TWMKSMIVSA-N				lincs	LSM-11933;	;formula	C19H32N2O5
chebi:122989				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		HXJPIEDLBOYUCY-PFPGSGFYSA-N	C30H33N3O6	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)OC	531.601	InChI=1S/C30H33N3O6/c1-18(19-6-4-3-5-7-19)31-28(35)16-23-15-25-24-14-21(10-13-26(24)39-29(25)27(17-34)38-23)33-30(36)32-20-8-11-22(37-2)12-9-20/h3-14,18,23,25,27,29,34H,15-17H2,1-2H3,(H,31,35)(H2,32,33,36)/t18-,23-,25-,27-,29+/m0/s1				lincs	LSM-34432;	;formula	C30H33N3O6
chebi:120109				2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]-N-[(4-phenoxyphenyl)methyl]acetamide		455.548	MGIGDAYWWJNGIV-VJBWXMMDSA-N	InChI=1S/C25H33N3O5/c1-17(2)27-25(31)28-22-13-12-21(33-23(22)16-29)14-24(30)26-15-18-8-10-20(11-9-18)32-19-6-4-3-5-7-19/h3-11,17,21-23,29H,12-16H2,1-2H3,(H,26,30)(H2,27,28,31)/t21-,22+,23+/m1/s1	CC(C)NC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CC(=O)NCC2=CC=C(C=C2)OC3=CC=CC=C3	C25H33N3O5		chebi:35618		lincs	LSM-31552;	;formula	C25H33N3O5
chebi:75021				Val-Ser		L-valyl-L-serine	204.22360	STTYIMSDIYISRG-WDSKDSINSA-N	InChI=1S/C8H16N2O4/c1-4(2)6(9)7(12)10-5(3-11)8(13)14/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1	CC(C)[C@H](N)C(=O)N[C@@H](CO)C(O)=O	L-Val-L-Ser	C8H16N2O4	VS		chebi:46761		cas	13588-94-8;	;reaxys	2723820;	;formula	C8H16N2O4
chebi:73059				(5Z,8Z)-tetradecadienoylcarnitine		3-[(5Z,8Z)-tetradeca-5,8-dienoyloxy]-4-(trimethylammonio)butanoate	C21H37NO4	InChI=1S/C21H37NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h9-10,12-13,19H,5-8,11,14-18H2,1-4H3/b10-9-,13-12-	CCCCC\\C=C/C\\C=C/CCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	REUVFPFCXKWJQA-UTJQPWESSA-N	5-cis,8-cis-tetradecadienoylcarnitine	3-[(5Z,8Z)-tetradeca-5,8-dienoyloxy]-4-(trimethylazaniumyl)butanoate	367.52280		chebi:86069		pmid	23315938;	;formula	C21H37NO4
chebi:17615		chebi:12950	chebi:11144	chebi:493	chebi:4151		1,2-diacyl-3-beta-D-galactosyl-sn-glycerol		MGDG	308.23870	OC[C@H]1O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O	C11H16O10R2	1,2-Diacyl-3-beta-D-galactosyl-sn-glycerol	3-(beta-D-Galactosyl)-1,2-diacyl-sn-glycerol	Monogalactosyldiglyceride	a 1,2-diacyl-3-O-(beta-D-galactosyl)-sn-glycerol	Monogalactosyl-diacylglycerol	D-Galactosyldiacylglycerol	3-beta-D-Galactosyl-1,2-diacylglycerol		chebi:61799	chebi:90549		drugbank	DB04735;	;kegg	C03692;	;formula	C11H16O10R2
chebi:59583				clocortolone pivalate		9-chloro-6alpha-fluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 21-pivalate	clocortolone 21-pivalate	495.02300	InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1	[H][C@@]12C[C@@H](C)[C@H](C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	9-chloro-6alpha-fluoro-11beta-hydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl 2,2-dimethylpropanoate	SXYZQZLHAIHKKY-GSTUPEFVSA-N	C27H36ClFO5		chebi:50784	chebi:36885	chebi:77166		cas	34097-16-0;	;drugbank	DB00838;	;kegg	D02287;	;formula	C27H36ClFO5
chebi:53302				poly(3-alkoxythiophene) macromolecule		poly(3-alkoxythiophene)	(C4HOSR)n	poly(3-alkoxythiophene)s	poly(3-alkoxythiene-2,5-diyl)				formula	(C4HOSR)n
chebi:65830				elaeodendroside V		C35H54O16	[H][C@@]1(O[C@H]2CC[C@]3(CO)[C@@]4([H])[C@H](O)C[C@]5(C)[C@]([H])(CC[C@]5(O)[C@]4([H])CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O	730.79370	(3beta,5beta,11alpha)-3-{[4-O-(beta-D-allopyranosyl)-6-deoxy-beta-D-allopyranosyl]oxy}-5,11,14,19-tetrahydroxycard-20(22)-enolide	InChI=1S/C35H54O16/c1-15-29(51-31-27(43)25(41)24(40)21(12-36)50-31)26(42)28(44)30(48-15)49-17-3-6-33(14-37)23-19(4-7-34(33,45)10-17)35(46)8-5-18(16-9-22(39)47-13-16)32(35,2)11-20(23)38/h9,15,17-21,23-31,36-38,40-46H,3-8,10-14H2,1-2H3/t15-,17+,18-,19-,20-,21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32-,33+,34+,35+/m1/s1	sarmentologenin-3beta-O-[beta-allosyl-(1->4)-beta-6-deoxyalloside]	YPZVRDVFGRFZHP-PCUDRXQQSA-N		chebi:38092	chebi:26766		reaxys	19417815;	;formula	C35H54O16;	;pmid	19058971
chebi:31910				Nifenazone		C17H16N4O2	Nifenazone				cas	2139-47-1;	;kegg	D01437;	;formula	C17H16N4O2
chebi:97872				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-N-[(1R)-1-phenylethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		431.507	C21H25N3O5S	C[C@H](C1=CC=CC=C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@@H]3N2S(=O)(=O)C)CO	InChI=1S/C21H25N3O5S/c1-13(14-7-4-3-5-8-14)22-21(27)20-16(12-25)15-11-23-17(9-6-10-18(23)26)19(15)24(20)30(2,28)29/h3-10,13,15-16,19-20,25H,11-12H2,1-2H3,(H,22,27)/t13-,15+,16+,19-,20+/m1/s1	LURAPRBVZDLHCY-NPACWLSJSA-N		chebi:22475		lincs	LSM-9251;	;formula	C21H25N3O5S
chebi:93004				1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine		C1CN(CCN1S(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=C(C=CC=C4F)F	460.475	C18H18F2N2O6S2	SHWNKRPMUBFWKE-UHFFFAOYSA-N	InChI=1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)30(25,26)22-8-6-21(7-9-22)29(23,24)13-4-5-16-17(12-13)28-11-10-27-16/h1-5,12H,6-11H2		chebi:35358		lincs	LSM-3273;	;formula	C18H18F2N2O6S2
chebi:30748		chebi:907	chebi:19340		2,4-dichlorobenzoic acid		191.01086	2,4-Dichlorobenzoic acid	C7H4Cl2O2	2,4-dichlorobenzoic acid	InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)	ATCRIUVQKHMXSH-UHFFFAOYSA-N	OC(=O)c1ccc(Cl)cc1Cl		chebi:23697	chebi:23134		beilstein	1868192;	;kegg	C06670;	;formula	C7H4Cl2O2;	;gmelin	562565;	;cas	50-84-0;	;pmid	15787461;	;reaxys	1868192
chebi:92812				2,4,6-trimethyl-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide		C16H16F3NO2S	SKJJIFRWCCSXGL-UHFFFAOYSA-N	InChI=1S/C16H16F3NO2S/c1-10-8-11(2)15(12(3)9-10)23(21,22)20-14-7-5-4-6-13(14)16(17,18)19/h4-9,20H,1-3H3	CC1=CC(=C(C(=C1)C)S(=O)(=O)NC2=CC=CC=C2C(F)(F)F)C	343.366		chebi:35358		lincs	LSM-3024;	;formula	C16H16F3NO2S
chebi:115159				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		PEHKQIRDOAVSKY-YPCDYVTLSA-N	InChI=1S/C28H39N3O4/c1-6-10-27(32)29-23-13-14-25-24(15-23)28(33)30(4)18-26(34-5)20(2)16-31(21(3)19-35-25)17-22-11-8-7-9-12-22/h7-9,11-15,20-21,26H,6,10,16-19H2,1-5H3,(H,29,32)/t20-,21-,26+/m1/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3)C	C28H39N3O4	481.628		chebi:24995		lincs	LSM-26619;	;formula	C28H39N3O4
chebi:121277				1-(2,5-dimethoxyphenyl)sulfonyl-N-(phenylmethyl)-4-piperidinecarboxamide		CNBICDBLEIWBIO-UHFFFAOYSA-N	C21H26N2O5S	InChI=1S/C21H26N2O5S/c1-27-18-8-9-19(28-2)20(14-18)29(25,26)23-12-10-17(11-13-23)21(24)22-15-16-6-4-3-5-7-16/h3-9,14,17H,10-13,15H2,1-2H3,(H,22,24)	COC1=CC(=C(C=C1)OC)S(=O)(=O)N2CCC(CC2)C(=O)NCC3=CC=CC=C3	418.508		chebi:35358		lincs	LSM-32720;	;formula	C21H26N2O5S
chebi:89734				PC(16:1(9Z)/20:2(11Z,14Z))		Phosphatidylcholine(16:1n7/20:2n6)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16-17,19-21,42H,6-13,15,18,22-41H2,1-5H3/b16-14-,19-17-,21-20-/t42-/m1/s1	GPCho(16:1/20:2)	Phosphatidylcholine(36:3)	GPCho(36:3)	GPCho(16:1n7/20:2n6)	Lecithin	PC(16:1/20:2)	PC(16:1n7/20:2n6)	PC aa C36:3	Phosphatidylcholine(16:1w7/20:2w6)	Phosphatidylcholine(16:1/20:2)	784.099	C44H82NO8P	PC(36:3)	GPCho(16:1w7/20:2w6)	IIGHFIDXVYEMME-ZAEMQJNLSA-N	1-Palmitoleoyl-2-eicosadienoyl-sn-glycero-3-phosphocholine	PC(16:1w7/20:2w6)	(2-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08012;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H82NO8P;	;pmid	24023812
chebi:86266				N-[(2R)-hydroxyacyl]sphinganine		CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)[C@H](O)[*]	a N-[(2'R)-hydroxyacyl]sphinganine	C20H40NO4R		chebi:83247		metacyc	Alpha-hydroxydihydroceramides;	;formula	C20H40NO4R
chebi:118476				2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]acetic acid methyl ester		C17H21F3N2O5	HFDKIVHAHGCNSH-MGPQQGTHSA-N	COC(=O)C[C@H]1CC[C@H]([C@H](O1)CO)NC(=O)NC2=CC=C(C=C2)C(F)(F)F	390.355	InChI=1S/C17H21F3N2O5/c1-26-15(24)8-12-6-7-13(14(9-23)27-12)22-16(25)21-11-4-2-10(3-5-11)17(18,19)20/h2-5,12-14,23H,6-9H2,1H3,(H2,21,22,25)/t12-,13-,14-/m1/s1				lincs	LSM-29925;	;formula	C17H21F3N2O5
chebi:132388				hyponine D		BDKQPFFHSCFTQW-UWRKWEHLSA-N	930.904	C47H50N2O18	InChI=1S/C47H50N2O18/c1-23-24(2)40(54)66-37-35(64-42(56)30-16-12-18-48-20-30)39(63-28(6)53)46(22-59-25(3)50)38(62-27(5)52)34(61-26(4)51)32-36(65-41(55)29-14-10-9-11-15-29)47(46,45(37,8)58)67-44(32,7)21-60-43(57)31-17-13-19-49-33(23)31/h9-20,23-24,32,34-39,58H,21-22H2,1-8H3/t23?,24?,32-,34-,35+,36-,37+,38-,39+,44+,45+,46-,47+/m1/s1	C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(=O)C=5C=CC=CC5)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C=6C=NC=CC6)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C7=C(C1C)N=CC=C7)=O)(C)O4)C)[H])=O)C	hyponin D		chebi:36054	chebi:25106	chebi:47622		cas	259823-31-9;	;knapsack	C00039395;	;reaxys	8671241;	;formula	C47H50N2O18
chebi:28246		chebi:21431	chebi:6396		alpha-Fuc-(1->4)-[beta-Gal-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer		Lea glycolipid	Fuc-alpha1->4(Gal-beta1->3)GlcNAc-beta1->3LacCer		chebi:24121	chebi:23073		kegg	C06280;	;formula	
chebi:109606				N2-[(4-methoxy-3-nitrophenyl)methylideneamino]-N4-phenyl-6-(1-pyrrolidinyl)-1,3,5-triazine-2,4-diamine		C21H22N8O3	InChI=1S/C21H22N8O3/c1-32-18-10-9-15(13-17(18)29(30)31)14-22-27-20-24-19(23-16-7-3-2-4-8-16)25-21(26-20)28-11-5-6-12-28/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H2,23,24,25,26,27)	LHZYCIWASXAPRQ-UHFFFAOYSA-N	434.452	COC1=C(C=C(C=C1)C=NNC2=NC(=NC(=N2)NC3=CC=CC=C3)N4CCCC4)[N+](=O)[O-]		chebi:35618		lincs	LSM-21034;	;formula	C21H22N8O3
chebi:72401				lysophosphatidylethanolamine zwitterion 26:2		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	LPE(26:2)	C31H59NO7P	LPE 26:2	588.7795	lysophosphatidylethanolamine (26:2)		chebi:67274		formula	C31H59NO7P
chebi:79976				Anthocyanin 3'-O-beta-D-glucoside		OC[C@H]1O[C@@H](Oc2cc3ccccc3[o+]c2-c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	385.38720	MEQJMMBFNYEOGP-GQUPQBGVSA-N	InChI=1S/C21H21O7/c22-11-16-17(23)18(24)19(25)21(28-16)27-15-10-13-8-4-5-9-14(13)26-20(15)12-6-2-1-3-7-12/h1-10,16-19,21-25H,11H2/q+1/t16-,17-,18+,19-,21-/m1/s1	C21H21O7		chebi:71583		kegg	C15550;	;formula	C21H21O7
chebi:89187				2,6-Di-tert-butylbenzoquinone		C14H20O2	p-Benzoquinone, 2,6-bis-(1,1-dimethylethyl)	2,6-Bis(1, 1-Dimethylethyl)-2,5-cyclohexadiene-1,4-dione	220.308	2, 6-Di-tert-butylquinone	RDQSIADLBQFVMY-UHFFFAOYSA-N	DBQ	2,6-Bis-tert-Butylbenzoquinone	2, 6-Di-tert-butyl-p-benzoquinone	2,6-di-tert-butyl-1,4-benzoquinone	C1=C(C(=O)C(=CC1=O)C(C)(C)C)C(C)(C)C	2,6-Bis(1,1-Dimethylethyl)-2,5-cyclohexadiene-1,4-dione	2,6-Di-tert-butyl-p-Benzoquinone	2,6-Di-tert-butylquinone	2,6-Bis(1,1-dimethylethyl)-2,5-Cyclohexadiene-1,4-dione	2,6-Di-tert-butyl-1,4-benzoquinone	2,6-Ditert-butylbenzo-1,4-quinone (ACD/Name 4.0)	2,6-Bis-(1,1-Dimethylethyl)-2,5-cycloxehadien-1,4-dione	Benzoquinone, 2,6-di-(1,1-dimethylethyl)	InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3	2,6-Di-tert-Butyl-p-benzoquinone	2,6-Di-tert-Butyl-para-benzoquinone	2,6-Di-t-Butyl-p-benzoquinone	2,6-di-tert-butylcyclohexa-2,5-diene-1,4-dione	2,6-di-tert-butyl-p-benzoquinone		chebi:132124		cas	719-22-2;	;hmdb	HMDB13817;	;formula	C14H20O2
chebi:110064				LSM-21491		InChI=1S/C25H38N2O5S/c1-5-9-20-12-13-24-22(14-20)32-23(16-26(4)25(29)21-10-7-6-8-11-21)18(2)15-27(19(3)17-28)33(24,30)31/h5,9,12-14,18-19,21,23,28H,6-8,10-11,15-17H2,1-4H3/t18-,19+,23+/m1/s1	478.647	C25H38N2O5S	DIUXSDCPAZQGFR-MSYCTHLASA-N	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3CCCCC3)C)[C@@H](C)CO				lincs	LSM-21491;	;formula	C25H38N2O5S
chebi:108395				6-amino-4-[3-ethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl]-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile		InChI=1S/C23H29N5O4/c1-3-17-21-20(16(14-24)22(25)32-23(21)27-26-17)15-5-6-18(19(13-15)30-4-2)31-12-9-28-7-10-29-11-8-28/h5-6,13,20H,3-4,7-12,25H2,1-2H3,(H,26,27)	CRORSJFKSIBGJC-UHFFFAOYSA-N	439.508	CCC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=C(C=C3)OCCN4CCOCC4)OCC	C23H29N5O4		chebi:35618		lincs	LSM-19771;	;formula	C23H29N5O4
chebi:26604				santonin		santonin	santonins		chebi:37667		formula	
chebi:66596				lucidumoside C		methyl (2S,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-2-oxoethyl}-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-5-carboxylate	C27H36O14	CCOC(COC(=O)C[C@H]1\\C(=C/C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC)c1ccc(O)c(O)c1	InChI=1S/C27H36O14/c1-4-14-15(9-21(31)38-12-20(37-5-2)13-6-7-17(29)18(30)8-13)16(25(35)36-3)11-39-26(14)41-27-24(34)23(33)22(32)19(10-28)40-27/h4,6-8,11,15,19-20,22-24,26-30,32-34H,5,9-10,12H2,1-3H3/b14-4+/t15-,19+,20?,22+,23-,24+,26-,27-/m0/s1	RDLNVCALMXCDOJ-QUVQPCEGSA-N	584.56630		chebi:25248	chebi:22798		reaxys	9105607;	;formula	C27H36O14;	;pmid	22987739	11411539	11724241
chebi:101862				LSM-13223		InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-19-18(28-4)9-8-16(30-19)10-11-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16+,18+,19+/m0/s1	415.484	LYYREMJMDQKNES-RGIVZKHGSA-N	C[C@H]1C(=O)N(C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	C22H29N3O5		chebi:24995		lincs	LSM-13223;	;formula	C22H29N3O5
chebi:4454				Destomysin		GRRNUXAQVGOGFE-UHFFFAOYSA-N	Destomysin	InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3	C20H37N3O13	527.521	CNC1CC(N)C(O)C(OC2OC(CO)C(O)C3OC4(OC23)OC(C(N)CO)C(O)C(O)C4O)C1O	Destomycin A				kegg	C01688;	;knapsack	C00018719;	;formula	C20H37N3O13
chebi:60372				1-(3-O-sulfo-beta-D-galactosyl)sphingosine		InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-33-24-22(29)23(35-36(30,31)32)21(28)20(16-26)34-24/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22+,23-,24+/m0/s1	C24H47NO10S	lysosulfatide	BXSULSOCJNTUJS-YTBMLWRQSA-N	sulphogalactosylsphingosine	(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 3-O-sulfo-beta-D-galactopyranoside	541.698	Lyso-sulfatide	N-deacylated galactosylceramide sulfate	sulfogalactosylsphingosine	C(=C/CCCCCCCCCCCCC)\\[C@@H](O)[C@@H](N)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(O)(=O)=O)O	lysosulphatide		chebi:36477		beilstein	8814990;	;pmid	2539117	21299873	1976756	26263376	2455508;	;formula	C24H47NO10S;	;reaxys	8814990
chebi:95365				(2R,3R,4S)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)-2-azetidinecarbonitrile		332.419	C17H20N2O3S	InChI=1S/C17H20N2O3S/c1-3-4-5-6-13-7-9-14(10-8-13)17-15(11-18)19(16(17)12-20)23(2,21)22/h7-10,15-17,20H,3-4,12H2,1-2H3/t15-,16+,17+/m0/s1	COUPNDMEVDHIHS-GVDBMIGSSA-N	CCCC#CC1=CC=C(C=C1)[C@H]2[C@H](N([C@H]2C#N)S(=O)(=O)C)CO				lincs	LSM-6744;	;formula	C17H20N2O3S
chebi:101593				N-[(4S,7R,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3OC	483.601	C27H37N3O5	ZMJDYVBEASXUEV-MVYHEMRASA-N	InChI=1S/C27H37N3O5/c1-18-14-30(15-21-9-7-8-10-24(21)33-5)19(2)17-35-25-12-11-22(28-20(3)31)13-23(25)27(32)29(4)16-26(18)34-6/h7-13,18-19,26H,14-17H2,1-6H3,(H,28,31)/t18-,19+,26+/m1/s1		chebi:24995		lincs	LSM-12956;	;formula	C27H37N3O5
chebi:71675				N-(indole-3-acetyl)-L-leucine		HCZNPUHZYPPINM-AWEZNQCLSA-N	IAA-Leu	C16H20N2O3	InChI=1S/C16H20N2O3/c1-10(2)7-14(16(20)21)18-15(19)8-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1	CC(C)C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O	288.34160	N-(indole-3-acetyl)leucine	N-(1H-indol-3-ylacetyl)-L-leucine	IAA-L-Leu		chebi:21644	chebi:64632		reaxys	6933304;	;formula	C16H20N2O3
chebi:34268				2-Chloro-4-biphenylol		MXORDJXBRHNWBE-UHFFFAOYSA-N	C12H9ClO	InChI=1S/C12H9ClO/c13-12-8-10(14)6-7-11(12)9-4-2-1-3-5-9/h1-8,14H	Oc1ccc(c(Cl)c1)-c1ccccc1	2-Chloro-4-hydroxybiphenyl	204.653	2-Chloro-4-biphenylol				kegg	C14755;	;formula	C12H9ClO
chebi:52906				SNIR2(1-)		3-ethyl-2-[(1E,3E,5E,7Z)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}hepta-1,3,5-trien-1-yl]-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate	(2E)-3-ethyl-2-[(2E,4E,6E)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}hepta-2,4,6-trien-1-ylidene]-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate	814.72900	SNIR2 anion	C36H37IN3O7S2	InChI=1S/C36H38IN3O7S2/c1-7-40-29-18-16-25-26(20-24(48(42,43)44)21-30(25)49(45,46)47)34(29)36(4,5)32(40)14-12-10-8-9-11-13-31-35(2,3)27-19-23(38-33(41)22-37)15-17-28(27)39(31)6/h8-21H,7,22H2,1-6H3,(H2-,38,41,42,43,44,45,46,47)/p-1	WKEAUPFBSDWWTF-UHFFFAOYSA-M	CC[N+]1=C(/C=C/C=C/C=C/C=C2\\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O		chebi:33554		formula	C36H37IN3O7S2
chebi:16666		chebi:8399	chebi:45028	chebi:26257		prephenic acid		C10H10O6	FPWMCUPFBRFMLH-UHFFFAOYSA-N	InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)	1-Carboxy-4-hydroxy-2,5-cyclohexadiene-1-pyruvic acid	OC1C=CC(CC(=O)C(O)=O)(C=C1)C(O)=O	1-carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoic acid	Prephenic acid	226.18280	PREPHENIC ACID		chebi:36145		wikipedia	Prephenic_acid;	;beilstein	2698270;	;pdbechem	PRE;	;hmdb	HMDB12283;	;formula	C10H10O6;	;drugbank	DB08427;	;cas	126-49-8;	;agr	IND44654981;	;pmid	13363412	14185725	1156090	155813;	;knapsack	C00019632;	;reaxys	2698270
chebi:93018				2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-amine		InChI=1S/C20H16N6/c21-13-4-1-11(2-5-13)19-23-15-7-3-12(9-17(15)25-19)20-24-16-8-6-14(22)10-18(16)26-20/h1-10H,21-22H2,(H,23,25)(H,24,26)	340.382	C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N)N	C20H16N6	PAGZCEHLFCJSPV-UHFFFAOYSA-N				lincs	LSM-3293;	;formula	C20H16N6
chebi:90347				glycine 2-naphthylamide		InChI=1S/C12H12N2O/c13-8-12(15)14-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8,13H2,(H,14,15)	glycine-2-naphthylamide	glycine beta-naphthylamide	C12H12N2O	C(=O)(CN)NC=1C=CC2=C(C1)C=CC=C2	200.237	AGKGUZNUTMWZTB-UHFFFAOYSA-N	N-naphthalen-2-ylglycinamide		chebi:22475	chebi:88330		reaxys	2370439;	;formula	C12H12N2O
chebi:121801				1-[4-(4-morpholinyl)-2,1,3-benzoxadiazol-7-yl]-3-(4-nitrophenyl)urea		384.347	InChI=1S/C17H16N6O5/c24-17(18-11-1-3-12(4-2-11)23(25)26)19-13-5-6-14(16-15(13)20-28-21-16)22-7-9-27-10-8-22/h1-6H,7-10H2,(H2,18,19,24)	C17H16N6O5	BJJUETIRJVEVLQ-UHFFFAOYSA-N	C1COCCN1C2=CC=C(C3=NON=C23)NC(=O)NC4=CC=C(C=C4)[N+](=O)[O-]				lincs	LSM-33244;	;formula	C17H16N6O5
chebi:112667				N-[[5-(1H-benzimidazol-2-yl)-2-methylanilino]-sulfanylidenemethyl]-5-chloro-2-methoxybenzamide		JPBYRMUCCOLYTQ-UHFFFAOYSA-N	InChI=1S/C23H19ClN4O2S/c1-13-7-8-14(21-25-17-5-3-4-6-18(17)26-21)11-19(13)27-23(31)28-22(29)16-12-15(24)9-10-20(16)30-2/h3-12H,1-2H3,(H,25,26)(H2,27,28,29,31)	450.942	CC1=C(C=C(C=C1)C2=NC3=CC=CC=C3N2)NC(=S)NC(=O)C4=C(C=CC(=C4)Cl)OC	C23H19ClN4O2S				lincs	LSM-24077;	;formula	C23H19ClN4O2S
chebi:114134				LSM-25565		CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO	439.508	InChI=1S/C23H29N5O4/c1-5-6-17-9-18-21(26-10-17)32-20(15(2)12-28(22(18)30)16(3)14-29)13-27(4)23(31)19-11-24-7-8-25-19/h5-11,15-16,20,29H,12-14H2,1-4H3/t15-,16+,20+/m1/s1	YMXRISRBAYOBDY-GUXCAODWSA-N	C23H29N5O4		chebi:37622		lincs	LSM-25565;	;formula	C23H29N5O4
chebi:70498				(-)-Alstolucine F		[H][C@@]1(CN2CC[C@@]34C(Nc5ccccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])C(C)=O	C20H22N2O3	InChI=1S/C20H22N2O3/c1-11(23)13-10-22-8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)25-2)12(13)9-16(20)22/h3-6,12-13,16,21H,7-10H2,1-2H3/t12-,13+,16-,20+/m0/s1	338.40030	DHAOEWPYRANXCZ-MAOAEMCLSA-N		chebi:25248		pmid	21043460;	;formula	C20H22N2O3
chebi:75272				splitomicin		1,2-dihydro-3H-benzo[f]chromen-3-one	1,2-dihydro-3H-naphtho[2,1-b]-pyran-3-one	198.21730	ISFPDBUKMJDAJH-UHFFFAOYSA-N	InChI=1S/C13H10O2/c14-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)15-13/h1-5,7H,6,8H2	O=C1CCc2c(O1)ccc1ccccc21	C13H10O2		chebi:18946		patent	KR20120128451;	;lincs	LSM-2607;	;pmid	18269226	15115404	19327818	22634165	21315612;	;formula	C13H10O2;	;reaxys	161649
chebi:115253				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		C26H38F3N3O4	513.594	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	GMUJITXJIMGEOF-IUKKYPGJSA-N	InChI=1S/C26H38F3N3O4/c1-17-14-32(12-11-26(27,28)29)18(2)16-36-22-13-20(30-24(33)19-7-5-6-8-19)9-10-21(22)25(34)31(3)15-23(17)35-4/h9-10,13,17-19,23H,5-8,11-12,14-16H2,1-4H3,(H,30,33)/t17-,18-,23+/m0/s1		chebi:24995		lincs	LSM-26710;	;formula	C26H38F3N3O4
chebi:26396				purine ribonucleoside diphosphate		purine ribonucleoside diphosphates		chebi:26391	chebi:17668		
chebi:130997				1-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-1-methyl-3-propylurea		395.496	CCCNC(=O)N(C)C[C@@H]1[C@H]([C@@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3	HCPOJXUXGPDORV-QHAWAJNXSA-N	InChI=1S/C23H29N3O3/c1-3-14-24-23(29)25(2)15-19-21(17-10-6-4-7-11-17)20(16-27)26(19)22(28)18-12-8-5-9-13-18/h4-13,19-21,27H,3,14-16H2,1-2H3,(H,24,29)/t19-,20+,21-/m1/s1	C23H29N3O3				lincs	LSM-42545;	;formula	C23H29N3O3
chebi:110867				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C31H45N3O7S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)42(5,38)39/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23-,24+,29-/m0/s1	XPIAMQJKSFNCJS-OODISRMCSA-N	603.772		chebi:24995		lincs	LSM-22311;	;formula	C31H45N3O7S
chebi:51282				2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid		2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid	191.18186	InChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1	CC(=O)[C@@H](O)[C@H](O)C[C@H](N)C(O)=O	2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid	IFMHGOADXGYWMO-KVQBGUIXSA-N	C7H13NO5				kegg	C16850;	;formula	C7H13NO5
chebi:115201				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		DFOOTVJERHUVDB-OHUGHZGNSA-N	C27H34N4O5S2	558.716	InChI=1S/C27H34N4O5S2/c1-19-15-31(17-26-28-12-13-37-26)20(2)18-36-24-14-21(29-38(33,34)22-8-6-5-7-9-22)10-11-23(24)27(32)30(3)16-25(19)35-4/h5-14,19-20,25,29H,15-18H2,1-4H3/t19-,20+,25-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4		chebi:24995		lincs	LSM-26660;	;formula	C27H34N4O5S2
chebi:77751				8-azaadenine		3H-N-Triazolo(4,5-d)pyrimidin-7-amine	1H-1,2,3-Triazolo[4,5-d]pyrimidin-7-amine	1H-v-Triazolo(4,5-d)pyrimidin-7-amine	Nc1ncnc2[nH]nnc12	HRYKDUPGBWLLHO-UHFFFAOYSA-N	7-Amino-v-triazolo(d)pyrimidine	C4H4N6	136.11480	6-Amino-8-azapurine	InChI=1S/C4H4N6/c5-3-2-4(7-1-6-3)9-10-8-2/h1H,(H3,5,6,7,8,9,10)	7-Amino-1H-v-triazolo(4,5-d)pyrimidine	1H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine	7-Amino-1-v-triazolo(d)pyrimidine				cas	1123-54-2;	;pmid	23623927	22817898	17361728	23148644	24557725;	;formula	C4H4N6;	;reaxys	609432
chebi:85402				beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc		Galb1-3GlcNAcb1-3Galb1-4(Fuca1-3)GlcNAcb	Galbeta1-3GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta	KWIPNFRVAHUYKS-YGKDNRQLSA-N	InChI=1S/C34H58N2O25/c1-8-17(43)21(47)23(49)32(53-8)60-28-15(35-9(2)41)30(52)54-14(7-40)26(28)58-34-25(51)29(20(46)13(6-39)57-34)61-31-16(36-10(3)42)27(19(45)12(5-38)55-31)59-33-24(50)22(48)18(44)11(4-37)56-33/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20-,21+,22-,23-,24+,25+,26+,27+,28+,29-,30+,31-,32-,33-,34-/m0/s1	C34H58N2O25	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine	alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosamine	894.82270				pmid	25568069;	;formula	C34H58N2O25
chebi:128558				3-[(3aR,4S,9bS)-1-(2-cyclopropyl-1-oxoethyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile		C25H27N3O2	InChI=1S/C25H27N3O2/c1-27-22-8-7-19(18-4-2-3-17(11-18)14-26)13-21(22)25-20(23(27)15-29)9-10-28(25)24(30)12-16-5-6-16/h2-4,7-8,11,13,16,20,23,25,29H,5-6,9-10,12,15H2,1H3/t20-,23+,25-/m0/s1	FSPATWAOIFILJZ-ZWSUVBHBSA-N	CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)CC5CC5)CO	401.502				lincs	LSM-40112;	;formula	C25H27N3O2
chebi:113320				4-chloro-N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO	InChI=1S/C22H32ClN5O5S/c1-16-12-27(17(2)14-29)22(30)5-4-10-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,11,16-17,21,29H,4-5,10,12-15H2,1-3H3/t16-,17-,21+/m0/s1	XRXVGTRBMNTJPS-XGHQBKJUSA-N	514.040	C22H32ClN5O5S		chebi:24995		lincs	LSM-24731;	;formula	C22H32ClN5O5S
chebi:114742				2-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-(4,5-diphenyl-2-oxazolyl)acetamide		C23H20N4O2S	416.497	CC1=CC(=NC(=N1)SCC(=O)NC2=NC(=C(O2)C3=CC=CC=C3)C4=CC=CC=C4)C	InChI=1S/C23H20N4O2S/c1-15-13-16(2)25-23(24-15)30-14-19(28)26-22-27-20(17-9-5-3-6-10-17)21(29-22)18-11-7-4-8-12-18/h3-13H,14H2,1-2H3,(H,26,27,28)	PPZRWTWOIPKTKX-UHFFFAOYSA-N				lincs	LSM-26204;	;formula	C23H20N4O2S
chebi:118276				1-(4-chlorophenyl)-3-[(2S,3S,6S)-6-[2-[4-(2-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		DFXHLBQSDWHRLL-RBDMOPTHSA-N	473.929	InChI=1S/C23H25ClFN5O3/c24-15-5-7-16(8-6-15)26-23(32)27-20-10-9-17(33-22(20)14-31)11-12-30-13-21(28-29-30)18-3-1-2-4-19(18)25/h1-8,13,17,20,22,31H,9-12,14H2,(H2,26,27,32)/t17-,20-,22+/m0/s1	C23H25ClFN5O3	C1C[C@@H]([C@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=C3F)CO)NC(=O)NC4=CC=C(C=C4)Cl				lincs	LSM-29725;	;formula	C23H25ClFN5O3
chebi:124700				1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		InChI=1S/C29H35Cl2N5O5/c1-16-12-36(17(2)15-37)28(38)21-7-6-8-24(32-29(39)33-26-18(3)34-41-19(26)4)27(21)40-25(16)14-35(5)13-20-9-10-22(30)23(31)11-20/h6-11,16-17,25,37H,12-15H2,1-5H3,(H2,32,33,39)/t16-,17+,25-/m1/s1	C29H35Cl2N5O5	604.526	XZKSGWSUUNDQRD-LEHBWIKQSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO		chebi:23697		lincs	LSM-36142;	;formula	C29H35Cl2N5O5
chebi:72037				phosphatidylserine 28:1(1-)		C34H63NO10P	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS(28:1)	phosphatidylserine(28:1)	676.8385	PS 28:1		chebi:57262		formula	C34H63NO10P
chebi:78214				2-acylglycero-3-phospho-Lserine(1-)		2-acyl-glycero-3-phospho-L-serine	C7H12NO9PR	[NH3+][C@@H](COP([O-])(=O)OCC(CO)OC([*])=O)C([O-])=O		chebi:78221		formula	C7H12NO9PR
chebi:35934				evonine		761.72316	evonine	InChI=1S/C36H43NO17/c1-15-16(2)31(44)53-29-26(49-18(4)39)30(52-21(7)42)35(14-47-17(3)38)28(51-20(6)41)25(43)23-27(50-19(5)40)36(35,34(29,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,26-30,46H,13-14H2,1-9H3/t15-,16-,23-,26-,27+,28+,29-,30-,33-,34-,35+,36-/m0/s1	IMIAGCONYJPMDY-MCLCTUEFSA-N	[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@]([H])(OC(C)=O)[C@]3([H])C(=O)[C@@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O	C36H43NO17				cas	33458-64-9;	;beilstein	4946284;	;formula	C36H43NO17
chebi:63296				DY-682(2-)		VQKCHRPCNVKMJE-UHFFFAOYSA-L	806.96200	DY-682 dianion	[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O	C37H46N2O12S3	InChI=1S/C37H48N2O12S3/c1-6-38(19-9-21-52(42,43)44)26-14-16-29-30(36(2,3)4)24-27(51-33(29)23-26)11-7-12-34-37(5,18-8-13-35(40)41)31-25-28(54(48,49)50)15-17-32(31)39(34)20-10-22-53(45,46)47/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50)/p-2	2-(3-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-2-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate		chebi:33554		formula	C37H46N2O12S3
chebi:99869				2-[(2S,4aS,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		InChI=1S/C33H38N4O5S/c1-36-28-11-10-25(17-31(38)35-24-13-14-37(20-24)19-22-6-3-2-4-7-22)42-30(28)21-41-29-12-9-23(16-27(29)33(36)40)34-32(39)18-26-8-5-15-43-26/h2-9,12,15-16,24-25,28,30H,10-11,13-14,17-21H2,1H3,(H,34,39)(H,35,38)/t24-,25-,28-,30-/m0/s1	602.746	C33H38N4O5S	YIAMBQQGWRAZTQ-TVGCTAMQSA-N	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6				lincs	LSM-11248;	;formula	C33H38N4O5S
chebi:99044				LSM-10423		450.571	InChI=1S/C27H34N2O4/c1-18-14-29(19(2)16-30)27(32)24-11-7-6-10-23(24)22-9-5-4-8-21(22)17-33-25(18)15-28(3)26(31)20-12-13-20/h4-11,18-20,25,30H,12-17H2,1-3H3/t18-,19-,25-/m0/s1	GOHLAUSVLSRLLT-MHPIHPPYSA-N	C27H34N2O4	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4CC4)[C@@H](C)CO				lincs	LSM-10423;	;formula	C27H34N2O4
chebi:87202				rose bengal free acid		2',4',5',7'-tetrabromo-2,3,4,5-tetraiodofluorescein	973.67300	VDNLFJGJEQUWRB-UHFFFAOYSA-N	OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(O)c(I)c2oc2c(I)c(=O)c(I)cc12	C20H4Cl4I4O5	InChI=1S/C20H4Cl4I4O5/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28/h1-2,29H,(H,31,32)		chebi:26888	chebi:22723		formula	C20H4Cl4I4O5
chebi:84979				2-ethylacrylate		99.10840	CCC(=C)C([O-])=O	InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h2-3H2,1H3,(H,6,7)/p-1	2-methylidenebutanoate	WROUWQQRXUBECT-UHFFFAOYSA-M	C5H7O2		chebi:35757		formula	C5H7O2
chebi:37815				cyclooctyne		C8H12	ZPWOOKQUDFIEIX-UHFFFAOYSA-N	InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-6H2	cyclooctyne	108.18088	C1CCCC#CCC1		chebi:33648		cas	1781-78-8;	;beilstein	1209275;	;formula	C8H12
chebi:73784				Gly-Glu(1-)		203.17260	C7H11N2O5	Gly-L-Glu(1-)	glycyl-L-glutamate	[NH3+]CC(=O)N[C@@H](CCC([O-])=O)C([O-])=O	GE(1-)	(2S)-2-[(azaniumylacetyl)amino]pentanedioate	IEFJWDNGDZAYNZ-BYPYZUCNSA-M	glycyl-L-glutamate(1-)	InChI=1S/C7H12N2O5/c8-3-5(10)9-4(7(13)14)1-2-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)/p-1/t4-/m0/s1	glycyl-L-glutamic acid(1-)	(2S)-2-[(ammonioacetyl)amino]pentanedioate				hmdb	HMDB28840;	;metacyc	CPD-3569;	;formula	C7H11N2O5;	;reaxys	6779397
chebi:93700				3-(2-chlorophenyl)-6-(3-cyclopentyloxy-4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine		KMUSXZAEXPZCDQ-UHFFFAOYSA-N	C22H21ClN4O2S	COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4Cl)OC5CCCC5	InChI=1S/C22H21ClN4O2S/c1-28-19-11-10-14(12-20(19)29-15-6-2-3-7-15)18-13-30-22-25-24-21(27(22)26-18)16-8-4-5-9-17(16)23/h4-5,8-12,15H,2-3,6-7,13H2,1H3	440.948				lincs	LSM-4184;	;formula	C22H21ClN4O2S
chebi:108926				N-[4-[3-[(2-acetamido-4-oxo-5-thiazolylidene)methyl]-2,5-dimethyl-1-pyrrolyl]phenyl]acetamide		396.465	C20H20N4O3S	InChI=1S/C20H20N4O3S/c1-11-9-15(10-18-19(27)23-20(28-18)22-14(4)26)12(2)24(11)17-7-5-16(6-8-17)21-13(3)25/h5-10H,1-4H3,(H,21,25)(H,22,23,26,27)	CC1=CC(=C(N1C2=CC=C(C=C2)NC(=O)C)C)C=C3C(=O)N=C(S3)NC(=O)C	YCSINBDUZCISEJ-UHFFFAOYSA-N				lincs	LSM-20324;	;formula	C20H20N4O3S
chebi:127760				[(1R,2aS,8bS)-4-[(3-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(4-oxanyl)methanone		C24H25FN2O4	C1COCCC1C(=O)N2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@@H]2CO)C(=O)C5=CC(=CC=C5)F	RAIYMEHSZRPCGC-FSSWDIPSSA-N	InChI=1S/C24H25FN2O4/c25-17-5-3-4-16(12-17)23(29)26-13-20-22(18-6-1-2-7-19(18)26)21(14-28)27(20)24(30)15-8-10-31-11-9-15/h1-7,12,15,20-22,28H,8-11,13-14H2/t20-,21+,22+/m1/s1	424.466				lincs	LSM-39317;	;formula	C24H25FN2O4
chebi:109852				2-[2-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione		InChI=1S/C22H22N2O3/c1-14-12-19(15(2)24(14)16-8-4-3-5-9-16)20(25)13-23-21(26)17-10-6-7-11-18(17)22(23)27/h3-9,12,17-18H,10-11,13H2,1-2H3	CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)CN3C(=O)C4CC=CCC4C3=O	362.423	C22H22N2O3	LOWWUGJFIKLJBS-UHFFFAOYSA-N				lincs	LSM-21280;	;formula	C22H22N2O3
chebi:83073				7-methyloctyl hydrogen sulfate		ARACXKCAGMFROY-UHFFFAOYSA-N	C9H20O4S	InChI=1S/C9H20O4S/c1-9(2)7-5-3-4-6-8-13-14(10,11)12/h9H,3-8H2,1-2H3,(H,10,11,12)	224.31800	7-methyloctyl hydrogen sulfate	CC(C)CCCCCCOS(O)(=O)=O		chebi:29281		formula	C9H20O4S
chebi:35012				thiodiacetic acid		C4H6O4S	InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)	thiodi(acetic acid)	(carboxymethylthio)acetic acid	2,2'-thiobisacetic acid	2,2'-thiodiethanoic acid	2,2'-thiodiacetic acid	UVZICZIVKIMRNE-UHFFFAOYSA-N	150.15404	Thiodiacetic acid	dicarboxymethyl sulfide	OC(=O)CSCC(O)=O		chebi:35692		beilstein	1764392;	;cas	123-93-3;	;kegg	C14872;	;gmelin	142189;	;formula	C4H6O4S
chebi:108808				3-cyclohexyl-1-[[(2S,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		NUQLUNTVVQHOLK-KHCICDEESA-N	C26H42N4O4	474.637	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	InChI=1S/C26H42N4O4/c1-18-15-30(19(2)17-31)25(32)14-20-13-22(28(3)4)11-12-23(20)34-24(18)16-29(5)26(33)27-21-9-7-6-8-10-21/h11-13,18-19,21,24,31H,6-10,14-17H2,1-5H3,(H,27,33)/t18-,19-,24-/m1/s1		chebi:23665		lincs	LSM-20207;	;formula	C26H42N4O4
chebi:86677				lignin cw compound-1027		C18H18O6	CC(=O)OC=1C=CC(=CC1OC)C(COC2=CC=CC=C2OC)=O	330.110338296	SPKBOYNZSLSUPO-UHFFFAOYSA-N	InChI=1S/C18H18O6/c1-12(19)24-17-9-8-13(10-18(17)22-3)14(20)11-23-16-7-5-4-6-15(16)21-2/h4-10H,11H2,1-3H3		chebi:76224		formula	C18H18O6
chebi:100230				LSM-11607		ZFBXTHNADMEDJT-KNCCTNLNSA-N	C19H19F2N3O3	InChI=1S/C19H19F2N3O3/c20-11-4-10(5-12(21)6-11)7-22-19(27)17-13(9-25)14-8-24-15(18(17)23-14)2-1-3-16(24)26/h1-6,13-14,17-18,23,25H,7-9H2,(H,22,27)/t13-,14-,17+,18+/m1/s1	C1[C@@H]2[C@H]([C@@H]([C@@H](N2)C3=CC=CC(=O)N31)C(=O)NCC4=CC(=CC(=C4)F)F)CO	375.370				lincs	LSM-11607;	;formula	C19H19F2N3O3
chebi:118693				N-[(2R,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide		InChI=1S/C24H28N2O6S/c1-31-19-6-9-21(10-7-19)33(29,30)25-22-11-8-20(32-23(22)16-27)14-24(28)26-13-12-17-4-2-3-5-18(17)15-26/h2-11,20,22-23,25,27H,12-16H2,1H3/t20-,22-,23-/m0/s1	NCDVBILORYBSFZ-PMVMPFDFSA-N	472.556	COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3	C24H28N2O6S				lincs	LSM-30142;	;formula	C24H28N2O6S
chebi:129515				1-[(2S,3R)-6-[1,3-benzodioxol-5-yl(oxo)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone		408.448	InChI=1S/C23H24N2O5/c1-2-20(27)25-17(11-26)21(15-6-4-3-5-7-15)23(25)12-24(13-23)22(28)16-8-9-18-19(10-16)30-14-29-18/h3-10,17,21,26H,2,11-14H2,1H3/t17-,21-/m1/s1	C23H24N2O5	YZMFRQRKQKYJAB-DYESRHJHSA-N	CCC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=CC=C5)CO				lincs	LSM-41066;	;formula	C23H24N2O5
chebi:17668		chebi:15046	chebi:26557	chebi:8845		ribonucleoside diphosphate		ribonucleoside diphosphates	293.083	Ribonucleoside diphosphate	C5H11O10P2R	ribonucleoside diphosphate		chebi:16862		kegg	C03723;	;formula	C5H11O10P2R
chebi:97689				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F	InChI=1S/C30H30F3N3O5/c1-17(18-5-3-2-4-6-18)34-27(38)15-22-14-24-23-13-21(11-12-25(23)41-28(24)26(16-37)40-22)36-29(39)35-20-9-7-19(8-10-20)30(31,32)33/h2-13,17,22,24,26,28,37H,14-16H2,1H3,(H,34,38)(H2,35,36,39)/t17-,22-,24+,26-,28-/m0/s1	HZCFRKFPOJNJBV-KFWJVWFGSA-N	569.573	C30H30F3N3O5				lincs	LSM-9068;	;formula	C30H30F3N3O5
chebi:50045				(+)-beta-thujone		d-isothujone	InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1	beta-thujone	152.23344	(1S,4S,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one	C10H16O	[H][C@]12C[C@]1(CC(=O)[C@H]2C)C(C)C	(1S,4S,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one	(+)-3-thujone	trans-thujone	[1S-(1alpha,4beta,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one	(+)-isothujone	(1S,4S,5R)-thujan-3-one	USMNOWBWPHYOEA-XKSSXDPKSA-N	d-beta-thujone	(1S,4S,5R)-(+)-3-thujanone		chebi:50044		cas	471-15-8;	;beilstein	2041871;	;formula	C10H16O
chebi:101748				N-(cyclohexylmethyl)-2-[(2S,3R,6R)-3-[[(3-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		C22H30FN3O4	InChI=1S/C22H30FN3O4/c23-16-7-4-8-17(11-16)25-22(29)26-19-10-9-18(30-20(19)14-27)12-21(28)24-13-15-5-2-1-3-6-15/h4,7-11,15,18-20,27H,1-3,5-6,12-14H2,(H,24,28)(H2,25,26,29)/t18-,19+,20+/m0/s1	419.491	C1CCC(CC1)CNC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)NC3=CC(=CC=C3)F	PGYGWAGYUXBZHY-XUVXKRRUSA-N				lincs	LSM-13110;	;formula	C22H30FN3O4
chebi:70024				quercetin 7,3',4'-trimethyl ether		InChI=1S/C18H16O7/c1-22-10-7-11(19)15-14(8-10)25-18(17(21)16(15)20)9-4-5-12(23-2)13(6-9)24-3/h4-8,19,21H,1-3H3	2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxy-4H-chromen-4-one	3,5-dihydroxy-7,3',4'-trimethoxyflavone	2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-Benzopyran-4-one	COc1cc(O)c2c(c1)oc(-c1ccc(OC)c(OC)c1)c(O)c2=O	3',4',7-trimethylquercetin	OEEUHNAUMMATJT-UHFFFAOYSA-N	344.31540	C18H16O7		chebi:28802	chebi:27124		cas	6068-80-0;	;pmid	21275386;	;formula	C18H16O7;	;reaxys	51422
chebi:101434				(2S,3R,4S)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		InChI=1S/C18H15FN2O2/c19-14-9-5-4-8-13(14)18(23)21-15(10-20)17(16(21)11-22)12-6-2-1-3-7-12/h1-9,15-17,22H,11H2/t15-,16-,17-/m1/s1	C1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2C#N)C(=O)C3=CC=CC=C3F)CO	BPKNALSRVQDTLI-BRWVUGGUSA-N	C18H15FN2O2	310.323				lincs	LSM-12797;	;formula	C18H15FN2O2
chebi:43395				(1S)-1-(9-deazahypoxanthin-9-yl)-1,4-dideoxy-1,4-imino-D-ribitol 5-phosphate		[H]O[C@@]1([H])[C@@]([H])(N([H])[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H])c1c([H])n([H])c2c1nc([H])n([H])c2=O	[(2R,3R,4S,5S)-3,4-dihydroxy-5-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate	C11H15N4O7P	(1S)-1(9-DEAZAHYPOXANTHIN-9YL)1,4-DIDEOXY-1,4-IMINO-D-RIBITOL-5-PHOSPHATE	VJTAXXUIRYOXBT-KUBHLMPHSA-N	346.23332	InChI=1S/C11H15N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,12,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/t5-,7+,9-,10+/m1/s1				pdbechem	IRP;	;formula	C11H15N4O7P
chebi:110025				LSM-21452		InChI=1S/C25H32FN3O3/c1-5-8-19-11-21-24(27-12-19)32-23(17(2)13-29(25(21)31)18(3)16-30)15-28(4)14-20-9-6-7-10-22(20)26/h5-12,17-18,23,30H,13-16H2,1-4H3/t17-,18-,23+/m1/s1	BFKPGMXAQGECHU-PNCHPQGNSA-N	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)CC3=CC=CC=C3F)C)[C@H](C)CO	C25H32FN3O3	441.539				lincs	LSM-21452;	;formula	C25H32FN3O3
chebi:88179				nuclear fast red free acid		C1=CC=CC2=C1C(C3=C(C2=O)C(=C(C(=C3N)O)S(O)(=O)=O)O)=O	C14H9NO7S	AMXZGMCPHWGQGT-UHFFFAOYSA-N	calcium red free acid	335.290	nuclear fast red (acid form)	InChI=1S/C14H9NO7S/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16/h1-4,18-19H,15H2,(H,20,21,22)	4-amino-1,3-dihydroxy-9,10-anthraquinone-2-sulfonate	4-amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid	calcium red (acid form)		chebi:50471	chebi:33555	chebi:37484		formula	C14H9NO7S
chebi:479072				2-aminopurine		2'-amino-purine	9H-purin-2-amine	Nc1ncc2nc[nH]c2n1	135.12670	C5H5N5	MWBWWFOAEOYUST-UHFFFAOYSA-N	1H-purin-2-amine	InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)	2-amino purine				cas	452-06-2;	;lincs	LSM-5484;	;pmid	17070518	11540922	18463320	11120885;	;formula	C5H5N5;	;reaxys	5053
chebi:66739				Peucedanone		C14H14O5	7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)-coumarin	InChI=1S/C14H14O5/c1-14(2,18)12(16)6-9-5-8-3-4-13(17)19-11(8)7-10(9)15/h3-5,7,15,18H,6H2,1-2H3	HCVVJUMQCNQCCT-UHFFFAOYSA-N	262.25800	CC(C)(O)C(=O)Cc1cc2ccc(=O)oc2cc1O				pmid	11374978;	;formula	C14H14O5
chebi:74850				1-stearoyl-sn-glycero-3-phosphate		1-Octadecanoyl-phosphatidic acid	C21H43O7P	LPA(18:0/0:0)	LAYXSTYJRSVXIH-HXUWFJFHSA-N	Lysophosphatidic acid(18:0)	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O	InChI=1S/C21H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h20,22H,2-19H2,1H3,(H2,24,25,26)/t20-/m1/s1	438.53570	1-octadecanoyl-sn-glycero-3-phosphate	(2R)-2-hydroxy-3-(phosphonooxy)propyl stearate	Lysophosphatidic acid(18:0/0:0)	PA(18:0/0:0)	LPA(18:0)	(2R)-2-hydroxy-3-(phosphonooxy)propyl octadecanoate		chebi:16975		reaxys	9819520;	;hmdb	HMDB07854;	;metacyc	CPD0-2113;	;formula	C21H43O7P;	;lipid_maps_instance	LMGP10050005
chebi:33918				aldoheptose		aldoheptose	aldoheptoses		chebi:15693		formula	
chebi:62788				3-nonaprenyl-4,5-dihydroxybenzoic acid		767.17330	3,4-dihydroxy-5-nonaprenylbenzoic acid	FMSCZYMOUYOENK-OPSRSWOASA-N	3-(3,7,11,15,19,23,27,31,35-nonamethyltetracosa-2,6,10,14,18,22,26,30,34-nonaenyl)-4,5-dihydroxybenzoic acid	all-trans-3,4-dihydroxy-5-nonaprenylbenzoic acid	3,4-dihydroxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzoic acid	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C(O)=O	all-trans-3-nonaprenyl-4,5-dihydroxybenzoic acid	InChI=1S/C52H78O4/c1-39(2)19-11-20-40(3)21-12-22-41(4)23-13-24-42(5)25-14-26-43(6)27-15-28-44(7)29-16-30-45(8)31-17-32-46(9)33-18-34-47(10)35-36-48-37-49(52(55)56)38-50(53)51(48)54/h19,21,23,25,27,29,31,33,35,37-38,53-54H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,55,56)/b40-21+,41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+	C52H78O4		chebi:23778		metacyc	CPD-9896;	;formula	C52H78O4
chebi:100893				LSM-12267		C1[C@@H]2[C@H]([C@@H]([C@@H](N2)C3=CC=C(C(=O)N31)C4=CC=C(C=C4)F)C(=O)NCCC5=CC=NC=C5)CO	FVDKOQJIZWFRLQ-SCPDWHHUSA-N	448.490	InChI=1S/C25H25FN4O3/c26-17-3-1-16(2-4-17)18-5-6-21-23-22(19(14-31)20(29-23)13-30(21)25(18)33)24(32)28-12-9-15-7-10-27-11-8-15/h1-8,10-11,19-20,22-23,29,31H,9,12-14H2,(H,28,32)/t19-,20-,22+,23+/m1/s1	C25H25FN4O3				lincs	LSM-12267;	;formula	C25H25FN4O3
chebi:78112				1-dodecylglycerone 3-phosphate		3-(dodecyloxy)-2-oxopropyl dihydrogen phosphate	InChI=1S/C15H31O6P/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-15(16)14-21-22(17,18)19/h2-14H2,1H3,(H2,17,18,19)	338.37680	C15H31O6P	CCCCCCCCCCCCOCC(=O)COP(O)(O)=O	IYNMOMWCMFNYJV-UHFFFAOYSA-N		chebi:17197		formula	C15H31O6P
chebi:118699				4-fluoro-N-[2-[(2R,5R,6S)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]benzamide		454.489	C1C[C@H]([C@H](O[C@H]1CCNC(=O)C2=CC=C(C=C2)F)CO)NS(=O)(=O)C3=CC=CC=C3F	C21H24F2N2O5S	DCOUIHVSHDCYLI-BHIYHBOVSA-N	InChI=1S/C21H24F2N2O5S/c22-15-7-5-14(6-8-15)21(27)24-12-11-16-9-10-18(19(13-26)30-16)25-31(28,29)20-4-2-1-3-17(20)23/h1-8,16,18-19,25-26H,9-13H2,(H,24,27)/t16-,18-,19-/m1/s1				lincs	LSM-30148;	;formula	C21H24F2N2O5S
chebi:76987				metacetamol		151.16260	N-(3-hydroxyphenyl)acetamide	m-acetamidophenol	metacetamol	C8H9NO2	N-acetyl-m-aminophenol	m-(acetylamino)phenol	3-acetamidophenol	3-(acetylamino)phenol	CC(=O)Nc1cccc(O)c1	QLNWXBAGRTUKKI-UHFFFAOYSA-N	3-(acetylamino)-1-hydroxybenzene	m-hydroxyacetanilide	3-hydroxyacetanilide	metacetamolum	InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)		chebi:22160		cas	621-42-1;	;lincs	LSM-19995;	;reaxys	907998;	;formula	C8H9NO2;	;pmid	24038040	10892726
chebi:28429		chebi:21	chebi:18447		(+)-dihydromyricetin		320.25098	(2R,3R)-2,3-dihydro-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one	Dihydromyricetin	C15H12O8	(+)-Dihydromyricetin	KJXSIXMJHKAJOD-LSDHHAIUSA-N	(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	(+)-Ampelopsin	Ampeloptin	Ampelopsin	InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1	(2R,3R)-3,5,7,3',4',5'-hexahydroxyflavanone	O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1	(2R,3R)-3,3',4',5,5',7-hexahydroxy-2,3-dihydroflavanonol		chebi:28917		wikipedia	Dihydromyricetin;	;cas	27200-12-0;	;kegg	C02906;	;formula	C15H12O8;	;beilstein	5303758	4331256;	;pmid	12889119	22693649	17059013;	;reaxys	5303758;	;knapsack	C00000938;	;metacyc	CPD-7087
chebi:97739				(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-2-(morpholine-4-carbonyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		XJTVLIMGWLYCNW-LBVMUVSTSA-N	InChI=1S/C25H30N4O4S/c30-15-19-18-13-28-20(6-5-17(24(28)31)16-3-1-2-4-16)22(18)29(14-21-26-7-12-34-21)23(19)25(32)27-8-10-33-11-9-27/h3,5-7,12,18-19,22-23,30H,1-2,4,8-11,13-15H2/t18-,19-,22+,23-/m0/s1	C1CC=C(C1)C2=CC=C3[C@H]4[C@@H](CN3C2=O)[C@@H]([C@H](N4CC5=NC=CS5)C(=O)N6CCOCC6)CO	482.597	C25H30N4O4S		chebi:22475		lincs	LSM-9118;	;formula	C25H30N4O4S
chebi:120617				N-heptadecanoyl-15-methylhexadecasphingosine-1-phosphocholine		SM(d17:1;2/17:0)	InChI=1S/C39H79N2O6P/c1-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-39(43)40-37(35-47-48(44,45)46-34-33-41(4,5)6)38(42)31-28-25-22-19-17-18-21-24-27-30-36(2)3/h28,31,36-38,42H,7-27,29-30,32-35H2,1-6H3,(H-,40,43,44,45)/b31-28+/t37-,38+/m0/s1	SM 34:1;2	C39H79N2O6P	C(CCCCCCC(C)C)CC\\C=C\\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]	(2S,3R,4E)-2-(heptadecanoylamino)-3-hydroxy-15-methylhexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	LFOVKKHRPZRMKL-BZWWISLQSA-N	703.030	N-heptadecanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		chebi:72514		pmid	23894595;	;formula	C39H79N2O6P
chebi:72474				5-azacytosine		112.09010	C3H4N4O	6-amino-1,3,5-triazin-2(1H)-one	4-amino-s-triazin-2(1H)-one	4-Amino-1,3,5-triazin-2(1H)-one	MFEFTTYGMZOIKO-UHFFFAOYSA-N	Nc1ncnc(=O)[nH]1	InChI=1S/C3H4N4O/c4-2-5-1-6-3(8)7-2/h1H,(H3,4,5,6,7,8)				pdbechem	5AZ;	;formula	C3H4N4O;	;cas	931-86-2;	;patent	US5384403	US4795486	US2012029181;	;reaxys	4859138;	;metacyc	CPD-9334;	;pmid	20549638	22918045	23179442	22069749
chebi:114099				(2R)-2-[(4R,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		VRPITXDQEALDAT-CBGDNZLLSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3)O[C@@H]1CN(C)C)[C@H](C)CO	418.552	InChI=1S/C22H30N2O4S/c1-16-13-24(17(2)15-25)29(26,27)22-11-10-19(18-8-6-5-7-9-18)12-20(22)28-21(16)14-23(3)4/h5-12,16-17,21,25H,13-15H2,1-4H3/t16-,17-,21-/m1/s1	C22H30N2O4S		chebi:35618		lincs	LSM-25531;	;formula	C22H30N2O4S
chebi:68109				penipanoid A		OC(=O)c1ccccc1-n1ncnc1Cc1ccc(O)cc1	OLKCKDFOTMJWNW-UHFFFAOYSA-N	2-[5-(4-hydroxybenzyl)-1H-1,2,4-triazol-1-yl]benzoic acid	InChI=1S/C16H13N3O3/c20-12-7-5-11(6-8-12)9-15-17-10-18-19(15)14-4-2-1-3-13(14)16(21)22/h1-8,10,20H,9H2,(H,21,22)	C16H13N3O3	295.29270		chebi:22723		pmid	21495659;	;formula	C16H13N3O3;	;reaxys	21548732
chebi:52888				PoPo-3(4+)		SLTZZOSPGYEHBN-UHFFFAOYSA-N	InChI=1S/C45H58N6O2/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3/q+4	PoPo-3 cation	714.98100	1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]pyridinium}	2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzoxazol-3-ium)	C45H58N6O2	[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2oc3ccccc3[n+]2C)C=C1		chebi:35267		formula	C45H58N6O2
chebi:85659				(3E)-phycoerythrobilin		C33H38N4O6	586.67800	C\\C=C1/[C@@H](C)C(=O)N/C/1=C\\C1=N\\C(=C/c2[nH]c(C[C@H]3NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)\\C(CCC(O)=O)=C1C	CNEWLWMGPFUJPG-JCEXRVCVSA-N	InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7+,27-14-,29-15-/t19-,26-/m1/s1	Phycoerythrobilin		chebi:36741		cas	18097-67-1;	;metacyc	CPD-17223;	;formula	C33H38N4O6
chebi:88960				DG(20:1(11Z)/18:1(9Z)/0:0)		DAG(20:1n9/18:1n9)	1-Eicosenoyl-2-oleoyl-sn-glycerol	Diacylglycerol	Diglyceride	C41H76O5	DAG(38:2)	O(C[C@](CO)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])C(CCCCCCCCC/C=C\\CCCCCCCC)=O	DAG(20:1/18:1)	649.041	DAG(20:1w9/18:1w9)	(2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (11Z)-icos-11-enoate	InChI=1S/C41H76O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h17-19,21,39,42H,3-16,20,22-38H2,1-2H3/b19-17-,21-18-/t39-/m0/s1	Diacylglycerol(20:1w9/18:1w9)	SJOGNVDLVJAMLU-VDHPRTRFSA-N	Diacylglycerol(20:1n9/18:1n9)	DG(20:1/18:1)	DG(20:1w9/18:1w9)	DG(20:1n9/18:1n9)	DG(38:2)	Diacylglycerol(20:1/18:1)	Diacylglycerol(38:2)		chebi:18035		hmdb	HMDB07392;	;pmid	20671299;	;formula	C41H76O5
chebi:32302				Xaliproden hydrochloride		SR 57746A	C24H22F3N.HCl	Xaliproden hydrochloride				cas	90494-79-4;	;kegg	D01537;	;formula	C24H22F3N.HCl
chebi:120979				8-[3-(3,4-dimethylphenoxy)propoxy]quinoline		C20H21NO2	307.387	VTOXFJAGHCHRAY-UHFFFAOYSA-N	InChI=1S/C20H21NO2/c1-15-9-10-18(14-16(15)2)22-12-5-13-23-19-8-3-6-17-7-4-11-21-20(17)19/h3-4,6-11,14H,5,12-13H2,1-2H3	CC1=C(C=C(C=C1)OCCCOC2=CC=CC3=C2N=CC=C3)C				lincs	LSM-32422;	;formula	C20H21NO2
chebi:74457				N-tetracosenoylsphingosine		C42H81NO3	N-C24:1sphingosine	648.09740	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC([*])=O	N-(tetracosenoyl)-sphing-4-enine	N-tetracosaenoylsphing-4-enine	Cer(d18:1/24:1)				formula	C42H81NO3
chebi:63465				marneral		(+)-marneral	marneral	VNBRFEUEYRHQBM-OPEBEUCHSA-N	InChI=1S/C30H50O/c1-23(2)13-9-14-25(5)15-10-16-26(6)17-11-21-30(8)27(7)19-20-28(24(3)4)29(30)18-12-22-31/h13,15,17,22,27,29H,9-12,14,16,18-21H2,1-8H3/b25-15+,26-17+/t27-,29-,30-/m1/s1	3-{(1S,2R,3R)-2,3-dimethyl-6-(propan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclohexyl}propanal	C[C@@H]1CCC([C@@H](CCC=O)[C@]1(C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C	C30H50O	426.71740		chebi:17478		metacyc	CPD-10285;	;pmid	16425307	18533667;	;formula	C30H50O;	;reaxys	10612097
chebi:59059				methyl isocyanate		Isocyanate de methyle	Methyl isocyanide	C2H3NO	Iso-cyanatomethane	isocyanatomethane	CN=C=O	HAMGRBXTJNITHG-UHFFFAOYSA-N	MIC	Methyl carbonimide	InChI=1S/C2H3NO/c1-3-2-4/h1H3	57.05130	Methylcarbylamine				beilstein	605318;	;formula	C2H3NO;	;gmelin	100500;	;cas	624-83-9;	;drugbank	DB04337;	;pmid	16091349	19494520	6821040	3622432	24081639;	;reaxys	605318
chebi:75645				1-acyl-2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)		CCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP(O)(=O)OC[C@@H](O)CO	C23H44O10PR		chebi:64961		formula	C23H44O10PR
chebi:65650				colossolactone VII		methyl 3-[(3aR,6R,7R,9bR)-6-[(acetyloxy)methyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-3-{(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-2,3,3a,4,5,6,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate	558.74590	InChI=1S/C33H50O7/c1-20-9-11-26(40-29(20)36)21(2)23-13-16-32(7)24-10-12-27(30(4,5)37)33(19-39-22(3)34,18-15-28(35)38-8)25(24)14-17-31(23,32)6/h9,21,23,26-27,37H,10-19H2,1-8H3/t21-,23?,26+,27-,31+,32-,33-/m0/s1	C33H50O7	[H][C@@]1(CC=C(C)C(=O)O1)[C@@H](C)C1CC[C@@]2(C)C3=C(CC[C@]12C)[C@](CCC(=O)OC)(COC(C)=O)[C@@]([H])(CC3)C(C)(C)O	(22S)-3,4-seco-19-acetoxy-4-hydroxylanosta-8,24-dien-26,22-olide 3-methyl ester	YIMPDIICGCPBOQ-BDZANIHZSA-N		chebi:47622	chebi:18946	chebi:25248	chebi:26878		pmid	18547117;	;formula	C33H50O7;	;reaxys	18836348
chebi:107518				5,7-dimethyl-2-(nitrosomethylidene)-1H-quinolin-8-ol		C12H12N2O2	InChI=1S/C12H12N2O2/c1-7-5-8(2)12(15)11-10(7)4-3-9(14-11)6-13-16/h3-6,14-15H,1-2H3	CC1=CC(=C(C2=C1C=CC(=CN=O)N2)O)C	216.236	VTAKVWTYYMXXOT-UHFFFAOYSA-N				lincs	LSM-18874;	;formula	C12H12N2O2
chebi:7729				odoratol		InChI=1S/C17H18O5/c1-21-12-5-3-11(4-6-12)9-16(19)17(20)14-8-7-13(22-2)10-15(14)18/h3-8,10,16,18-19H,9H2,1-2H3	PPOABILDHKLUET-UHFFFAOYSA-N	alpha,2'-dihydroxy-4,4'-dimethoxydihydrochalcone	C17H18O5	COc1ccc(CC(O)C(=O)c2ccc(OC)cc2O)cc1	2-hydroxy-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one	302.32180		chebi:71230	chebi:25235		cas	94943-12-1;	;kegg	C09807;	;knapsack	C00000988;	;formula	C17H18O5;	;reaxys	5294501
chebi:129828				(2S,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C28H36N4O3	InChI=1S/C28H36N4O3/c1-20-16-32(21(2)19-33)28(34)25-14-24(9-8-22-10-12-29-13-11-22)15-30-27(25)35-26(20)18-31(3)17-23-6-4-5-7-23/h10-15,20-21,23,26,33H,4-7,16-19H2,1-3H3/t20-,21-,26+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)CC4CCCC4)[C@@H](C)CO	NRCNVCSURWCEHF-ISJBWFOZSA-N	476.611		chebi:35618		lincs	LSM-41379;	;formula	C28H36N4O3
chebi:94777				(3aR,7aS)-2-[4-[4-(1,2-benzothiazol-3-yl)-1-piperazinyl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione		426.577	InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+	FBVFZWUMDDXLLG-HDICACEKSA-N	C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54	C23H30N4O2S				lincs	LSM-5912;	;formula	C23H30N4O2S
chebi:102686				2-[(1R,3S,4aS,9aR)-6-[[(4-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)F	443.469	HTNOASUNFPMBNX-FDGCKHTNSA-N	C23H26FN3O5	InChI=1S/C23H26FN3O5/c1-27(2)21(29)11-16-10-18-17-9-15(7-8-19(17)32-22(18)20(12-28)31-16)26-23(30)25-14-5-3-13(24)4-6-14/h3-9,16,18,20,22,28H,10-12H2,1-2H3,(H2,25,26,30)/t16-,18-,20+,22+/m0/s1				lincs	LSM-14033;	;formula	C23H26FN3O5
chebi:133494				2-(omega-methylthio)alkylmalate(2-)		a 2-(omega-methylthio)alkylmalate	(CH2)n.C6H8O5S	0.0		chebi:28965		pmid	14740211	17369439;	;formula	(CH2)n.C6H8O5S;	;metacyc	CPD-19482
chebi:30738				ethylferrocene		C12H14Fe	214.08456	XEYMPZDIHJESAH-UHFFFAOYSA-N	CCC12C3C4C5C1[Fe]23451234C5C1C2C3C45	ethylferrocene	InChI=1S/C7H9.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h3-6H,2H2,1H3;1-5H;				cas	1273-89-8;	;gmelin	28777;	;formula	C12H14Fe
chebi:23414				copper(II) sulfate		cupric sulfate anhydrous	Copper(II) sulfate	copper(2+) sulfate	Cupric sulfate	CuSO4	ARUVKPQLZAKDPS-UHFFFAOYSA-L	[Cu++].[O-]S([O-])(=O)=O	159.60960	CuO4S	copper sulfate	InChI=1S/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2	copper(II) sulfate				wikipedia	Copper(II)_sulfate;	;kegg	C18713;	;formula	CuO4S;	;gmelin	8294;	;cas	7758-98-7;	;pmid	8566016	10469300
chebi:43799				butan-1-amine		butan-1-amine	butanamine	InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3	1-aminobutane	mono-n-butylamine	monobutylamine	1-Aminobutan	BUTYLAMINE	butylamine	C4H11N	HQABUPZFAYXKJW-UHFFFAOYSA-N	1-butylamine	n-C4H9NH2	n-butylamine	73.13680	1-butanamine	n-Butylamin	CCCCN		chebi:17062		wikipedia	N-Butylamine;	;beilstein	605269;	;pdbechem	LYT;	;formula	C4H11N;	;gmelin	1784;	;cas	109-73-9;	;drugbank	DB03659;	;pmid	23470444	23734590	16387436;	;metacyc	BUTYLAMINE;	;reaxys	605269
chebi:79391				(-)-chuangxinmycin		(4S,5R)-(-)-chuangxinmycin	(-)-(4S,5R)-chuangxinmycin	233.28600	C[C@@H]1[C@@H](Sc2cccc3[nH]cc1c23)C(O)=O	DKHFLDXCKWDVMF-UPONEAKYSA-N	chuangxinmycin	(2R,3S)-3-methyl-3,5-dihydro-2H-thiino[4,3,2-cd]indole-2-carboxylic acid	cis-(-)-3,5-dihydro-3-methyl-2H-thiopyrano(4,3,2-cd)indole-2-carboxylic acid	InChI=1S/C12H11NO2S/c1-6-7-5-13-8-3-2-4-9(10(7)8)16-11(6)12(14)15/h2-6,11,13H,1H3,(H,14,15)/t6-,11+/m0/s1	chuanghsinmycin	(-)-chuangxinmycin	C12H11NO2S		chebi:25384		cas	63339-68-4;	;reaxys	7796054;	;formula	C12H11NO2S;	;pmid	2800539	327539	6242357	3677223	12372526	3445758	22500807	6226412	11558613
chebi:93043				5-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-1-penta-2,4-dienone		InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2	285.338	C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	C17H19NO3	MXXWOMGUGJBKIW-UHFFFAOYSA-N				lincs	LSM-3322;	;formula	C17H19NO3
chebi:99485				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-2-pyrazinecarboxamide		COC1=CC=CC=C1C2=CN(N=N2)CC[C@@H]3CC[C@@H]([C@H](O3)CO)NC(=O)C4=NC=CN=C4	C22H26N6O4	InChI=1S/C22H26N6O4/c1-31-20-5-3-2-4-16(20)19-13-28(27-26-19)11-8-15-6-7-17(21(14-29)32-15)25-22(30)18-12-23-9-10-24-18/h2-5,9-10,12-13,15,17,21,29H,6-8,11,14H2,1H3,(H,25,30)/t15-,17-,21+/m0/s1	438.480	WCJFLIIYNCSVNP-HZUJVAHNSA-N				lincs	LSM-10864;	;formula	C22H26N6O4
chebi:9292				strobopinin		C16H14O4	Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccccc1	INBPQAJYHSJVRY-ZDUSSCGKSA-N	(2S)-5,7-dihydroxy-6-methyl-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one	270.28000	InChI=1S/C16H14O4/c1-9-11(17)7-14-15(16(9)19)12(18)8-13(20-14)10-5-3-2-4-6-10/h2-7,13,17,19H,8H2,1H3/t13-/m0/s1		chebi:38749		kegg	C09939;	;formula	C16H14O4;	;lipid_maps_instance	LMPK12140187;	;cas	491-66-7;	;pmid	13465274;	;knapsack	C00001006;	;reaxys	90361
chebi:121179				N-[(6-chloro-4-oxo-1-benzopyran-3-yl)methylideneamino]-4-hydroxy-3-methoxybenzamide		372.760	COC1=C(C=CC(=C1)C(=O)NN=CC2=COC3=C(C2=O)C=C(C=C3)Cl)O	InChI=1S/C18H13ClN2O5/c1-25-16-6-10(2-4-14(16)22)18(24)21-20-8-11-9-26-15-5-3-12(19)7-13(15)17(11)23/h2-9,22H,1H3,(H,21,24)	C18H13ClN2O5	JBJQLFAMDJRZTD-UHFFFAOYSA-N				lincs	LSM-32622;	;formula	C18H13ClN2O5
chebi:116547				[[2,5-dimethyl-1-(4-methylphenyl)-3-pyrrolyl]methylideneamino]thiourea		SMPCJGBROFJISX-UHFFFAOYSA-N	286.397	InChI=1S/C15H18N4S/c1-10-4-6-14(7-5-10)19-11(2)8-13(12(19)3)9-17-18-15(16)20/h4-9H,1-3H3,(H3,16,18,20)	CC1=CC=C(C=C1)N2C(=CC(=C2C)C=NNC(=S)N)C	C15H18N4S				lincs	LSM-28002;	;formula	C15H18N4S
chebi:88761				PC(22:0/20:4(8Z,11Z,14Z,17Z))		866.243	Lecithin	PC aa C42:4	1-Behenoyl-2-eicsoate	1-Behenoyl-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine	BUDCKLMBPWXPIS-BVGFWLPASA-N	Phosphatidylcholine(22:0/20:4n3)	Phosphatidylcholine(42:4)	GPCho(42:4)	C50H92NO8P	GPCho(22:0/20:4)	PC(22:0/20:4)	Phosphatidylcholine(22:0/20:4w3)	GPCho(22:0/20:4w3)	PC(22:0/20:4n3)	(2-{[(2R)-3-(docosanoyloxy)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(42:4)	1-Behenoyl-2-eicsoic acid	InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,29,31,48H,6-8,10,12-14,16,18-20,22,24-28,30,32-47H2,1-5H3/b11-9-,17-15-,23-21-,31-29-/t48-/m1/s1	PC(22:0/20:4w3)	C([C@@](COC(CCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(22:0/20:4)	GPCho(22:0/20:4n3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08543;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H92NO8P;	;pmid	24023812
chebi:95980				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		509.621	AWVASGRLDZTAAI-JBYIUTFZSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)N=N2)[C@H](C)CO	InChI=1S/C23H35N5O6S/c1-17-12-28(18(2)15-29)23(30)6-5-11-27-13-19(24-25-27)16-34-22(17)14-26(3)35(31,32)21-9-7-20(33-4)8-10-21/h7-10,13,17-18,22,29H,5-6,11-12,14-16H2,1-4H3/t17-,18-,22-/m1/s1	C23H35N5O6S		chebi:24995		lincs	LSM-7359;	;formula	C23H35N5O6S
chebi:79380				(2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoate		2-hydroxy-7-methyl-6-oxo-(2E,4E)-octadienoate	CC(C)C(=O)\\C=C/C=C(/O)C([O-])=O	(2E,4Z)-2-hydroxy-7-methyl-6-oxoocta-2,4-dienoate	OEUMAONYVQQDBW-HMRFFJRGSA-M	InChI=1S/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3-6,11H,1-2H3,(H,12,13)/p-1/b4-3-,8-5+	C9H11O4	183.18180		chebi:35976	chebi:36059		formula	C9H11O4
chebi:109989				N-[[(2R,3S)-8-(3-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyrazinecarboxamide		InChI=1S/C27H28N6O4/c1-17-14-33(18(2)16-34)26(35)22-10-21(20-6-4-5-19(9-20)11-28)12-31-25(22)37-24(17)15-32(3)27(36)23-13-29-7-8-30-23/h4-10,12-13,17-18,24,34H,14-16H2,1-3H3/t17-,18+,24-/m0/s1	500.550	FWSGSYZJGWMBSU-RHGYRFJNSA-N	C27H28N6O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@H](C)CO				lincs	LSM-21416;	;formula	C27H28N6O4
chebi:110981				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		553.734	DPWBPPWCHVQSHF-FJRSXGRASA-N	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	InChI=1S/C32H47N3O5/c1-6-17-34(5)21-30-23(2)20-35(24(3)22-36)32(38)28-19-27(33-31(37)26-13-8-7-9-14-26)15-16-29(28)40-25(4)12-10-11-18-39-30/h7-9,13-16,19,23-25,30,36H,6,10-12,17-18,20-22H2,1-5H3,(H,33,37)/t23-,24+,25-,30-/m1/s1	C32H47N3O5		chebi:24995		lincs	LSM-22425;	;formula	C32H47N3O5
chebi:92578				2-amino-4-(1H-indol-5-yl)buta-1,3-diene-1,1,3-tricarbonitrile		259.266	CMMDWEJTQUTCKG-UHFFFAOYSA-N	InChI=1S/C15H9N5/c16-7-12(15(19)13(8-17)9-18)6-10-1-2-14-11(5-10)3-4-20-14/h1-6,20H,19H2	C1=CC2=C(C=CN2)C=C1C=C(C#N)C(=C(C#N)C#N)N	C15H9N5				lincs	LSM-2725;	;formula	C15H9N5
chebi:16486		chebi:4023	chebi:14058	chebi:23496		cyclopentanone		BGTOWKSIORTVQH-UHFFFAOYSA-N	cyclopentanone	oxocyclopentane	C5H8O	ketopentamethylene	Cyclopentanone	ketocyclopentane	InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2	84.11642	O=C1CCCC1		chebi:36140		wikipedia	Cyclopentanone;	;cas	120-92-3;	;kegg	C00557;	;hmdb	HMDB31407;	;formula	C5H8O;	;gmelin	82201;	;beilstein	605573;	;metacyc	CYCLOPENTANONE;	;pmid	21368407	24404564;	;reaxys	605573
chebi:109353				3-(2-chlorophenyl)-N-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-4-isoxazolecarboxamide		465.742	JJOQQBQTIHXEGO-UHFFFAOYSA-N	CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3=NN=C(S3)C4=C(C=C(C=C4)Cl)Cl	C19H11Cl3N4O2S	InChI=1S/C19H11Cl3N4O2S/c1-9-15(16(26-28-9)11-4-2-3-5-13(11)21)17(27)23-19-25-24-18(29-19)12-7-6-10(20)8-14(12)22/h2-8H,1H3,(H,23,25,27)		chebi:23697		lincs	LSM-20751;	;formula	C19H11Cl3N4O2S
chebi:116973				4-[1-(4-hydroxyphenyl)ethenyl]phenol		C14H12O2	212.244	OTJFTLRXGXUHEJ-UHFFFAOYSA-N	InChI=1S/C14H12O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-9,15-16H,1H2	C=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O				lincs	LSM-28421;	;formula	C14H12O2
chebi:66454				scutianthraquinone B		694.63700	dimethyl 1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-[(2-methylpropanoyl)oxy]-9,10,10'-trioxo-9,9',10,10'-tetrahydro-2,9'-bianthracene-3',7-dicarboxylate	InChI=1S/C38H30O13/c1-14(2)35(46)51-38(19-8-7-9-22(39)30(19)34(45)26-16(4)28(37(48)50-6)24(41)13-21(26)38)20-11-10-17-29(32(20)43)33(44)25-15(3)27(36(47)49-5)23(40)12-18(25)31(17)42/h7-14,39-41,43H,1-6H3	COC(=O)c1c(O)cc2C(=O)c3ccc(c(O)c3C(=O)c2c1C)C1(OC(=O)C(C)C)c2cccc(O)c2C(=O)c2c(C)c(C(=O)OC)c(O)cc12	OWDCXJMCKGCGEQ-UHFFFAOYSA-N	C38H30O13		chebi:37484	chebi:25248		cas	1160579-08-7;	;reaxys	19363281;	;formula	C38H30O13;	;pmid	19282186
chebi:118846				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide		UFNCHKMEJBOGRV-NXCFDTQHSA-N	C28H35N3O4	InChI=1S/C28H35N3O4/c32-20-26-25(30-27(33)15-18-31-16-5-2-6-17-31)14-13-24(35-26)19-28(34)29-23-11-9-22(10-12-23)21-7-3-1-4-8-21/h1,3-4,7-14,24-26,32H,2,5-6,15-20H2,(H,29,34)(H,30,33)/t24-,25+,26-/m0/s1	477.596	C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4				lincs	LSM-30295;	;formula	C28H35N3O4
chebi:44909		chebi:32490	chebi:44905		4-fluoro-L-phenylalanine		N[C@@H](Cc1ccc(F)cc1)C(O)=O	InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1	C9H10FNO2	183.17964	XWHHYOYVRVGJJY-QMMMGPOBSA-N	(2S)-2-amino-3-(4-fluorophenyl)propanoic acid		chebi:24068	chebi:83822		beilstein	2416148;	;pdbechem	PFF;	;formula	C9H10FNO2	183.17964
chebi:119636				(2R)-2-[(4R,5R)-8-(3-methoxyphenyl)-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	C28H35N3O5S	InChI=1S/C28H35N3O5S/c1-20-16-31(21(2)19-32)37(33,34)28-9-8-24(23-6-5-7-25(14-23)35-4)15-26(28)36-27(20)18-30(3)17-22-10-12-29-13-11-22/h5-15,20-21,27,32H,16-19H2,1-4H3/t20-,21-,27+/m1/s1	525.662	RUWJTSGBQQPZMY-GNMOFYLKSA-N		chebi:51683		lincs	LSM-31082;	;formula	C28H35N3O5S
chebi:113178				1-[2-(4-bromophenyl)-2-oxoethyl]-3-(2-furanylmethyl)-6,7-dimethoxyquinazoline-2,4-dione		C23H19BrN2O6	499.311	InChI=1S/C23H19BrN2O6/c1-30-20-10-17-18(11-21(20)31-2)25(13-19(27)14-5-7-15(24)8-6-14)23(29)26(22(17)28)12-16-4-3-9-32-16/h3-11H,12-13H2,1-2H3	URALDBVFJRJZEU-UHFFFAOYSA-N	COC1=C(C=C2C(=C1)C(=O)N(C(=O)N2CC(=O)C3=CC=C(C=C3)Br)CC4=CC=CO4)OC		chebi:76224		lincs	LSM-24589;	;formula	C23H19BrN2O6
chebi:86382				alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA		C100H178N2O51P2	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-[(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O4)[C@H](O)CO[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC	InChI=1S/C100H178N2O51P2/c1-5-9-13-17-21-25-29-33-37-41-59(106)45-73(116)101-77-89(144-75(118)47-61(108)43-39-35-31-27-23-19-15-11-7-3)83(124)71(142-92(77)153-155(136,137)138)57-139-91-78(102-74(117)46-60(107)42-38-34-30-26-22-18-14-10-6-2)90(145-76(119)48-62(109)44-40-36-32-28-24-20-16-12-8-4)88(152-154(133,134)135)72(143-91)58-141-98(94(127)128)51-69(81(122)86(149-98)67(114)55-105)147-100(96(131)132)52-70(146-99(95(129)130)50-64(111)80(121)85(150-99)66(113)54-104)82(123)87(151-100)68(115)56-140-97(93(125)126)49-63(110)79(120)84(148-97)65(112)53-103/h59-72,77-92,103-115,120-124H,5-58H2,1-4H3,(H,101,116)(H,102,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,97-,98-,99-,100-/m1/s1	2286.41360	YUDIFBNYJUUXNK-CHQVSXKGSA-N		chebi:25051		kegg	C19876;	;formula	C100H178N2O51P2
chebi:51288				tetracenequinone		C18H10O2		chebi:51286		formula	C18H10O2
chebi:75672				(-)-epicatechin-(4beta->8)-(+)-gallocatechin		YJMNEZANCYQLJR-JBOGGYFWSA-N	(2R,2'R,3R,3'S,4R)-2-(3,4-dihydroxyphenyl)-2'-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol	594.51960	InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(10-1-2-14(32)16(34)3-10)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)11-4-19(37)26(40)20(38)5-11/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25+,27+,28+,29+/m0/s1	O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1cc(O)c(O)c(O)c1	C30H26O13				reaxys	7852781;	;formula	C30H26O13
chebi:107306				N-(6-acetyl-1,3-benzodioxol-5-yl)-5-methyl-2-phenyl-3-pyrazolecarboxamide		InChI=1S/C20H17N3O4/c1-12-8-17(23(22-12)14-6-4-3-5-7-14)20(25)21-16-10-19-18(26-11-27-19)9-15(16)13(2)24/h3-10H,11H2,1-2H3,(H,21,25)	C20H17N3O4	XXYVOHVTBJHXFJ-UHFFFAOYSA-N	CC1=NN(C(=C1)C(=O)NC2=CC3=C(C=C2C(=O)C)OCO3)C4=CC=CC=C4	363.367				lincs	LSM-18660;	;formula	C20H17N3O4
chebi:97759				N-[(2R,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide		C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@H](CN(C)C(=O)C2=NC=CN=C2)OC	InChI=1S/C21H30N4O5S/c1-16(20(30-4)14-24(3)21(27)19-12-22-10-11-23-19)13-25(17(2)15-26)31(28,29)18-8-6-5-7-9-18/h5-12,16-17,20,26H,13-15H2,1-4H3/t16-,17+,20+/m1/s1	C21H30N4O5S	RULZJLKRRRCHIA-UWVAXJGDSA-N	450.554		chebi:35358		lincs	LSM-9138;	;formula	C21H30N4O5S
chebi:35123				hydrogen manganate		HMnO4(-)	HMnO4	[MnO3(OH)](-)	[Mn(OH)O3](-)	hydrogen(tetraoxidomanganate)(1-)	hydroxidotrioxidomanganate(1-)	NQNFPAGRZQMGFB-UHFFFAOYSA-M	[H]O[Mn]([O-])(=O)=O	InChI=1S/Mn.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1	119.94359				molbase	775;	;gmelin	1484173;	;formula	HMnO4;	;reaxys	16822708
chebi:28450		chebi:19856	chebi:1354		3'-phosphoadenylyl selenate		3-Phosphoadenylylselenate	InChI=1S/C10H15N5O13P2Se/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1	C10H15N5O13P2Se	554.16000	AZRLZPIFEZUZLW-KQYNXXCUSA-N	3'-Phosphoadenosine-5'-phosphoselanate	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]1O	5'-O-[hydroxy(selenonooxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)	3'-Phosphoadenosine-5'-phosphoselenate	3'-Phosphoadenylylselenate		chebi:22251		kegg	C05696;	;hmdb	HMDB11104;	;formula	C10H15N5O13P2Se
chebi:29228				hydrogen fluoride		HF	fluorure d'hydrogene	hydrogen fluoride	Fluoride	InChI=1S/FH/h1H	F[H]	Fluorwasserstoff	20.00634	[HF]	fluorane	hydrofluoric acid	Hydrogen fluoride	Hydrogenfluorid	FH	fluoridohydrogen	KRHYYFGTRYWZRS-UHFFFAOYSA-N		chebi:18140		cas	7664-39-3;	;kegg	C16487;	;gmelin	166;	;formula	FH
chebi:84128				2-carboxyacyl CoA(5-)		C24H32N7O19P3SR	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C([*])C([O-])=O	2-carboxyacyl-coenzyme A(5-)				formula	C24H32N7O19P3SR
chebi:9032				Sarmentoloside		InChI=1S/C29H44O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,14,16-19,21-25,30-31,33-37H,3-8,10-13H2,1-2H3/t14-,16-,17+,18+,19+,21+,22+,23+,24+,25-,26+,27-,28-,29-/m0/s1	Sarmentologenin 3-O-(6-deoxy-alpha-L-taloside)	Sarmentoloside	C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@@H]1O	568.654	BUGNRCRUPAIYMD-VBVNMADNSA-N	C29H44O11		chebi:38092		cas	6847-59-2;	;kegg	C08878;	;knapsack	C00003635;	;formula	C29H44O11
chebi:109932				N-[[(2R,3S)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide		InChI=1S/C21H31N3O5S/c1-14-11-24(15(2)13-25)21(26)18-9-17(16-7-5-6-8-16)10-22-20(18)29-19(14)12-23(3)30(4,27)28/h7,9-10,14-15,19,25H,5-6,8,11-13H2,1-4H3/t14-,15+,19-/m0/s1	YKXPYIASKYVMCP-KHYOSLBOSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	437.555	C21H31N3O5S		chebi:35618		lincs	LSM-21359;	;formula	C21H31N3O5S
chebi:4379		chebi:185233	chebi:605091		delavirdine mesylate		Delavirdine mesilate	Delavirdine mesylate	N-{2-[4-(3-Isopropylamino-pyridin-2-yl)-piperazine-1-carbonyl]-1H-indol-5-yl}-methanesulfonamide; compound with methanesulfonic acid	N-[2-({4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl}carbonyl)-1H-indol-5-yl]methanesulfonamide methanesulfonate	CS(O)(=O)=O.CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1	InChI=1S/C22H28N6O3S.CH4O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20;1-5(2,3)4/h4-8,13-15,24-26H,9-12H2,1-3H3;1H3,(H,2,3,4)	delavirdine monomethanesulfonate	1-(3-(isopropylamino)-2-pyridyl)-4-((5-methanesulfonamidoindol-2-yl)carbonyl)piperazine monomethanesulfonate	552.66700	MEPNHSOMXMALDZ-UHFFFAOYSA-N	DELAVIRDINE MESYLATE	C23H32N6O6S2	delavirdine mesilate	delavirdine methanesulfonate				cas	147221-93-0;	;beilstein	7617470;	;kegg	D00895	C08087;	;formula	552.66700	C23H32N6O6S2
chebi:63558				DIBOA		InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H	COVOPZQGJGUPEY-UHFFFAOYSA-N	2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one	DIBOA	OC1Oc2ccccc2N(O)C1=O	181.14550	C8H7NO4	2,4-dihydroxy-2H-1,4-benzoxazin-3(4H)-one	2,4-Dihydroxy-1,4-benzoxazinone	2,4-Dihydroxy-1,4-benzoxazin-3-one		chebi:23445	chebi:38131		beilstein	1077308;	;kegg	C15770;	;formula	C8H7NO4;	;cas	17359-54-5;	;agr	IND44219559;	;pmid	18538892	21214244	22173483	10385992	19642418	20006732;	;reaxys	1077308
chebi:116593				4-(4-morpholinylmethyl)-3-quinolinol		244.290	VBAXUMQUBLRYRQ-UHFFFAOYSA-N	C14H16N2O2	C1COCCN1CC2=C(C=NC3=CC=CC=C32)O	InChI=1S/C14H16N2O2/c17-14-9-15-13-4-2-1-3-11(13)12(14)10-16-5-7-18-8-6-16/h1-4,9,17H,5-8,10H2				lincs	LSM-28048;	;formula	C14H16N2O2
chebi:125033				[(1S,5R)-7-[4-(3-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-(4-oxanyl)methanone		392.492	C24H28N2O3	COC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)C5CCOCC5	AJBUMCZTMHNJAQ-AIZNXBIQSA-N	InChI=1S/C24H28N2O3/c1-28-20-4-2-3-19(13-20)16-5-7-17(8-6-16)23-21-14-26(15-22(23)25-21)24(27)18-9-11-29-12-10-18/h2-8,13,18,21-23,25H,9-12,14-15H2,1H3/t21-,22+,23?				lincs	LSM-36495;	;formula	C24H28N2O3
chebi:41070		chebi:41068	chebi:30893		naphthalene-2,6-disulfonic acid		naphthalene-2,6-disulfonic acid	OS(=O)(=O)c1ccc2cc(ccc2c1)S(O)(=O)=O	NAPHTHALENE-2,6-DISULFONIC ACID	FITZJYAVATZPMJ-UHFFFAOYSA-N	Ebert-Merz beta-acid	C10H8O6S2	2,6-naphthalenedisulfonic acid	InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)	288.29892	naphthalene-2,6-disulphonic acid		chebi:36336		beilstein	2221088;	;pdbechem	BIH;	;kegg	C16194;	;gmelin	1831721;	;formula	C10H8O6S2	288.29892;	;cas	581-75-9;	;drugbank	DB04640
chebi:49012				(2R)-2-hydroxy-3-oxosuccinic acid		InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/t1-/m1/s1	O[C@@H](C(O)=O)C(=O)C(O)=O	RMHHUKGVZFVHED-PVQJCKRUSA-N	(2R)-2-hydroxy-3-oxobutanedioic acid	C4H4O6	148.07096		chebi:17778		formula	C4H4O6
chebi:2341				AACOCF3		Arachidonyl trifluoromethyl ketone	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)C(F)(F)F	(6Z,9Z,12Z,15Z)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one	Arachidonyltrifluoromethane	Arachidonic acid trifluoromethyl ketone	C21H31F3O	InChI=1S/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15-	PLWROONZUDKYKG-DOFZRALJSA-N	356.46540	AACOCF3		chebi:17087		cas	149301-79-1;	;kegg	C01397;	;reaxys	7593118;	;formula	C21H31F3O
chebi:91281				alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc		alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc	C56H95NO46	alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc	GlcNAc (Man)8a	1518.335	alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosamine	InChI=1S/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-56-47(36(80)27(71)17(7-63)95-56)103-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-55-46(35(79)26(70)16(6-62)94-55)102-51-38(82)32(76)23(67)13(3-59)91-51)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-50-37(81)31(75)22(66)12(2-58)90-50/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1	LQDFTCZNRPNLNW-YPMFQPMPSA-N	[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O)NC(=O)C)O	Mana1-6(Mana1-2Mana1-3)Mana1-6(Mana1-2Mana1-2Mana1-3)Manb1-4GlcNAcb	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose				pmid	23591838;	;formula	C56H95NO46
chebi:69843				Saniculamoid D		(1R,5R,6R)-6-[(3S)-2-Methyl-6-oxo-3-heptanyl]bicyclo[3.1.0]hexan-2-one	C14H22O2	[H][C@]12CCC(=O)[C@@]1([H])[C@]2([H])[C@@H](CCC(C)=O)C(C)C	InChI=1S/C14H22O2/c1-8(2)10(5-4-9(3)15)13-11-6-7-12(16)14(11)13/h8,10-11,13-14H,4-7H2,1-3H3/t10-,11+,13+,14-/m0/s1	222.32330	GDQRIBRXZMXMRL-UNJBNNCHSA-N		chebi:23482		pmid	21561060;	;formula	C14H22O2
chebi:52113				DND-160 dye		RPIXXMOFBZXOQR-UHFFFAOYSA-N	366.41370	CN(C)CCNC(=O)COc1ccc(cc1)-c1ncc(o1)-c1ccncc1	2-(4- pyridyl)-5-((4-(2-dimethylaminoethylamino-carbamoyl)methoxy)phenyl)oxazole	N-[2-(dimethylamino)ethyl]-2-{[4-(5-pyridin-4-yl-1,3-oxazol-2-yl)phenyl]oxy}acetamide	InChI=1S/C20H22N4O3/c1-24(2)12-11-22-19(25)14-26-17-5-3-16(4-6-17)20-23-13-18(27-20)15-7-9-21-10-8-15/h3-10,13H,11-12,14H2,1-2H3,(H,22,25)	C20H22N4O3	PDMPO	LysoSensor YellowBlue DND-160				beilstein	10579934;	;formula	C20H22N4O3
chebi:43865				N-(\{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl\}carbonyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamylglutamic acid		2-{4-[4-(4-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-CARBOXY-BUTYRYLAMINO)-4-CARBOXY-BUTYRYLAMINO}-PENTANEDIOIC ACID	C35H42N8O15	[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)c1c([H])c([H])c(c([H])c1[H])C([H])([H])C([H])([H])c1c([H])n([H])c2nc(N([H])[H])n([H])c(=O)c12)C(=O)O[H])C(=O)O[H])C(=O)O[H])C(=O)O[H]	N-({4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl}carbonyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamylglutamic acid	DICHBVJYDUDAIQ-KJJMTIBFSA-N	814.75260	InChI=1S/C35H42N8O15/c36-35-42-28-27(30(50)43-35)18(15-37-28)6-3-16-1-4-17(5-2-16)29(49)41-22(34(57)58)9-13-25(46)39-20(32(53)54)7-11-23(44)38-19(31(51)52)8-12-24(45)40-21(33(55)56)10-14-26(47)48/h1-2,4-5,15,19-22H,3,6-14H2,(H,38,44)(H,39,46)(H,40,45)(H,41,49)(H,47,48)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H4,36,37,42,43,50)/t19-,20-,21+,22-/m0/s1		chebi:48030		pdbechem	LYB;	;formula	C35H42N8O15
chebi:24339				glutathionylcobalamin		glutathionylcobalamin		chebi:23334		formula	
chebi:91610				6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine		C5H10N2S	BATVOUKHGLKDGQ-UHFFFAOYSA-N	CC1CCN=C(S1)N	InChI=1S/C5H10N2S/c1-4-2-3-7-5(6)8-4/h4H,2-3H2,1H3,(H2,6,7)	130.213				lincs	LSM-1426;	;formula	C5H10N2S
chebi:125048				(1R,5S)-3-(1,3-benzodioxol-5-ylmethyl)-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		COTFTVJKWALVFA-DETIRCLXSA-N	386.447	C23H22N4O2	InChI=1S/C23H22N4O2/c1-6-21-22(29-14-28-21)7-15(1)10-27-11-19-23(20(12-27)26-19)17-4-2-16(3-5-17)18-8-24-13-25-9-18/h1-9,13,19-20,23,26H,10-12,14H2/t19-,20+,23?	C1[C@@H]2C([C@@H](N2)CN1CC3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CN=CN=C6				lincs	LSM-36510;	;formula	C23H22N4O2
chebi:47941				4,6-dioxohept-2-enedioate		AZCFLHZUFANAOR-UHFFFAOYSA-L	184.10306	C7H4O6	[H]C(=C([H])C(=O)CC(=O)C([O-])=O)C([O-])=O	4,6-dioxohept-2-enedioate	InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/p-2		chebi:24521	chebi:36147		formula	C7H4O6
chebi:82230				Isocil		247.08900	CC(C)n1c(=O)[nH]c(C)c(Br)c1=O	C8H11BrN2O2	PSYBGEADHLUXCS-UHFFFAOYSA-N	InChI=1S/C8H11BrN2O2/c1-4(2)11-7(12)6(9)5(3)10-8(11)13/h4H,1-3H3,(H,10,13)				cas	314-42-1;	;kegg	C19108;	;formula	C8H11BrN2O2
chebi:133855				azanigerone D		C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(NC2)C(O)=O	C19H23NO6	361.390	InChI=1S/C19H23NO6/c1-5-10(2)6-11(3)18(25)26-19(4)15(21)8-12-7-14(17(23)24)20-9-13(12)16(19)22/h7-11,20H,5-6H2,1-4H3,(H,23,24)	AUMZHLMRKNTBMN-UHFFFAOYSA-N				formula	C19H23NO6
chebi:114332				N-(4-fluorophenyl)-4-(3-pyridinyl)-2-thiazolamine		C1=CC(=CN=C1)C2=CSC(=N2)NC3=CC=C(C=C3)F	InChI=1S/C14H10FN3S/c15-11-3-5-12(6-4-11)17-14-18-13(9-19-14)10-2-1-7-16-8-10/h1-9H,(H,17,18)	271.314	C14H10FN3S	ZYCLZXHOEKNHLJ-UHFFFAOYSA-N				lincs	LSM-25792;	;formula	C14H10FN3S
chebi:90106				gallocyanin		Mordant blue 10	Brilliant Chrome Blue P	1-carboxy-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium chloride	Fast Violet	336.728	C15H13ClN2O5	C.I. 51030	C.I. Mordant Blue 10	[Cl-].C1=2C=CC(=CC1=[O+]C3=C(N2)C(=CC(=C3O)O)C(=O)O)N(C)C	Alizarine Navy Blue AT	Gallocyanine	InChI=1S/C15H12N2O5.ClH/c1-17(2)7-3-4-9-11(5-7)22-14-12(16-9)8(15(20)21)6-10(18)13(14)19;/h3-6H,1-2H3,(H2-,16,18,19,20,21);1H	Solid Violet	ADAUKUOAOMLVSN-UHFFFAOYSA-N	Anthracene Blue SWGG				cas	1562-85-2;	;formula	C15H13ClN2O5
chebi:76803				5-O-beta-D-mycaminosyl-20-oxotylonolide(1+)		InChI=1S/C31H51NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,13-14,18-22,24-25,27-31,35,37-38H,9,12,15-16H2,1-8H3/p+1/b11-10+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(C)=C\\[C@@H]1C	(4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylazaniumyl)-beta-D-glucopyranoside	FERSDKADYZRIAA-CQGKBTLCSA-O	20-oxo-5-O-beta-D-mycaminosyltylonolide	C31H52NO9	582.74590				metacyc	CPD-15945;	;formula	C31H52NO9
chebi:78929				N-palmitoylphosphatidylethanolamine		C23H42NO9PR2	CCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O	N-hexadecanoylphosphatidylethanolamine		chebi:61232		pmid	6308001;	;formula	C23H42NO9PR2
chebi:18344		chebi:1841	chebi:14495	chebi:20378		kynurenic acid		Kynurenic acid	OC(=O)c1cc(O)c2ccccc2n1	4-hydroxyquinaldinic acid	HCZHHEIFKROPDY-UHFFFAOYSA-N	InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)	189.16750	C10H7NO3	4-Hydroxy-2-chinolincarbonsaeure	4-Hydroxy-2-quinolinecarboxylic acid	4-hydroxyquinaldic acid	4-hydroxyquinoline-2-carboxylic acid	4-hydroxy-2-quinolinecarboxylic acid	Kynurensaeure	Kynurenate		chebi:26512		wikipedia	Kynurenic_acid;	;lincs	LSM-24962;	;kegg	C01717;	;formula	C10H7NO3;	;cas	492-27-3;	;pdbechem	KYA;	;knapsack	C00026453	C00026494;	;pmid	22065206	22732505	11982504	16457470	16845213	15605380	18950711	11521749	16920787	17364732	16388784	18231708	7882580	10867830	18462830	12926536	11244357	16088227	16888405	15961072	11051465	16603336	12757473	15206728	22108572	17023091	11191832	17573079	19816853	22915278	22770225	18235993	16416446	23030614	9078543	11334243	11129102	15364012	8579218	16220290	22814028	22224417	14770276	16644124	19815960	14724046	19187269	18836681	15517427	10881031	18346850	19616570	8637415	12503245	17959203	11452979	10088651	19523966;	;beilstein	147451;	;hmdb	HMDB00715;	;metacyc	KYNURENATE;	;reaxys	147451
chebi:94603				(3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-yl-2-indolyl]-3,5-dihydroxy-6-heptenoic acid		CC(C)N1C2=CC=CC=C2C(=C1C=C[C@@H](C[C@@H](CC(=O)O)O)O)C3=CC=C(C=C3)F	411.467	FJLGEFLZQAZZCD-OALUTQOASA-N	InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/t18-,19-/m0/s1	C24H26FNO4				lincs	LSM-5520;	;formula	C24H26FNO4
chebi:93092				LSM-3390		359.422	CC1(C2=C(C[C@@H]3N1C(=O)N(C3=O)CC4=CC=CC=C4)C5=CC=CC=C5N2)C	InChI=1S/C22H21N3O2/c1-22(2)19-16(15-10-6-7-11-17(15)23-19)12-18-20(26)24(21(27)25(18)22)13-14-8-4-3-5-9-14/h3-11,18,23H,12-13H2,1-2H3/t18-/m0/s1	C22H21N3O2	YWVZSRSKYWCHBZ-SFHVURJKSA-N				lincs	LSM-3390;	;formula	C22H21N3O2
chebi:116590				3-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole		C17H16N2O2	YSXLJBBJOHXUBE-UHFFFAOYSA-N	COC1=CC=C(C=C1)C2=NOC(=N2)CCC3=CC=CC=C3	InChI=1S/C17H16N2O2/c1-20-15-10-8-14(9-11-15)17-18-16(21-19-17)12-7-13-5-3-2-4-6-13/h2-6,8-11H,7,12H2,1H3	280.322				lincs	LSM-28045;	;formula	C17H16N2O2
chebi:62045				(20S)-20-(carboxymethyl)oxypregn-4-en-3-one		374.51370	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)OCC(O)=O	(20S)-20-hydroxypregn-4-en-3-one carboxymethyl ether	VUKWZNZHAKAFNU-ATUDNIAQSA-N	{[(20S)-3-oxopregn-4-en-20-yl]oxy}acetic acid	C23H34O4	InChI=1S/C23H34O4/c1-14(27-13-21(25)26)18-6-7-19-17-5-4-15-12-16(24)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,14,17-20H,4-11,13H2,1-3H3,(H,25,26)/t14-,17-,18+,19-,20-,22-,23+/m0/s1		chebi:47909	chebi:25384		pmid	8496956;	;formula	C23H34O4
chebi:104669				N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		553.734	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	InChI=1S/C32H47N3O5/c1-23-20-35(24(2)22-36)32(38)28-19-27(33(4)5)15-16-29(28)40-25(3)12-10-11-17-39-30(23)21-34(6)31(37)18-26-13-8-7-9-14-26/h7-9,13-16,19,23-25,30,36H,10-12,17-18,20-22H2,1-6H3/t23-,24-,25+,30-/m1/s1	ZGCRSIABJPRXFC-ZASNTINBSA-N	C32H47N3O5		chebi:24995		lincs	LSM-16032;	;formula	C32H47N3O5
chebi:96715				(2S)-4-[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-3-butyn-2-ol		562.722	C32H38N2O5S	AXBJPSYRCLUHNL-RXDUGQIKSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@H](C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	InChI=1S/C32H38N2O5S/c1-23-19-34(24(2)22-35)40(37,38)32-17-14-26(11-10-25(3)36)18-30(32)39-31(23)21-33(4)20-27-12-15-29(16-13-27)28-8-6-5-7-9-28/h5-9,12-18,23-25,31,35-36H,19-22H2,1-4H3/t23-,24-,25+,31-/m1/s1				lincs	LSM-8094;	;formula	C32H38N2O5S
chebi:108193				2,6-bis[(1,5-dimethyl-4-pyrazolyl)methylidene]-1-cyclohexanone		310.394	InChI=1S/C18H22N4O/c1-12-16(10-19-21(12)3)8-14-6-5-7-15(18(14)23)9-17-11-20-22(4)13(17)2/h8-11H,5-7H2,1-4H3	C18H22N4O	POYKOUXGSGTAEI-UHFFFAOYSA-N	CC1=C(C=NN1C)C=C2CCCC(=CC3=C(N(N=C3)C)C)C2=O				lincs	LSM-19570;	;formula	C18H22N4O
chebi:111016				N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		InChI=1S/C30H43N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h6-8,12-15,17,21-23,28,34H,9-11,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23-,28-/m0/s1	LQSMEYMBJWSEPC-KYALDGGBSA-N	C30H43N3O5	525.681	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-22459;	;formula	C30H43N3O5
chebi:61224				benzylpenillamine		GKKMZZILRVHLJN-ZDUSSCGKSA-N	InChI=1S/C15H18N2O2S/c1-15(2,20)13(14(18)19)17-9-8-16-12(17)10-11-6-4-3-5-7-11/h3-9,13,20H,10H2,1-2H3,(H,18,19)/t13-/m0/s1	290.38100	D-benzylpenillamine	(2S)-2-(2-benzyl-1H-imidazol-1-yl)-3-methyl-3-sulfanylbutanoic acid	C15H18N2O2S	CC(C)(S)[C@H](C(O)=O)n1ccnc1Cc1ccccc1		chebi:38307		pmid	13761469;	;formula	C15H18N2O2S;	;reaxys	87115
chebi:78508				N-cyclohexyl-4-(imidazo[1,2-a]pyridin-3-yl)-N-methylpyrimidin-2-amine		307.39280	InChI=1S/C18H21N5/c1-22(14-7-3-2-4-8-14)18-19-11-10-15(21-18)16-13-20-17-9-5-6-12-23(16)17/h5-6,9-14H,2-4,7-8H2,1H3	N-cyclohexyl-4-(imidazo[1,2-a]pyridin-3-yl)-N-methylpyrimidin-2-amine	HYNNWLVWJXWXFO-UHFFFAOYSA-N	CN(C1CCCCC1)c1nccc(n1)-c1cnc2ccccn12	C18H21N5				drugbank	DB08023;	;pdbechem	JNF;	;reaxys	26145508;	;formula	C18H21N5
chebi:91123				5-bromo-4-chloro-3-indolyl thymidine 3'-phosphate		UXBYDQPRYZBTRV-IACUBPJLSA-N	550.682	5-bromo-4-chloro-3-indolyl 3'-thymidylate	3'-thymidylic acid mono-(5-bromo-4-chloro-indol-3-yl) ester	C18H18BrClN3O8P	InChI=1S/C18H18BrClN3O8P/c1-8-6-23(18(26)22-17(8)25)14-4-11(13(7-24)29-14)30-32(27,28)31-12-5-21-10-3-2-9(19)16(20)15(10)12/h2-3,5-6,11,13-14,21,24H,4,7H2,1H3,(H,27,28)(H,22,25,26)/t11-,13+,14+/m0/s1	3'-O-{[(5-bromo-4-chloro-1H-indol-3-yl)oxy](hydroxy)phosphoryl}thymidine	C1=C(C)C(NC(N1[C@@H]2O[C@H](CO)[C@H](C2)OP(=O)(O)OC3=CNC4=C3C(=C(C=C4)Br)Cl)=O)=O		chebi:36994		reaxys	734510;	;formula	C18H18BrClN3O8P
chebi:68603				betamethasone phosphate		[H][C@@]12C[C@H](C)[C@](O)(C(=O)COP(O)(O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1	VQODGRNSFPNSQE-DVTGEIKXSA-N	(11beta,16beta)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate	C22H30FO8P	472.44100	betamethasone 21-phosphate		chebi:77166	chebi:36885		pmid	23412914	19481700	21574866	19800603	21178146	3547254	21899210	21855245	19525834	19716124	15955367	19649162	19244548	22154197	9093018;	;formula	C22H30FO8P
chebi:106761				N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C31H45N3O5	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C	539.707	ZJHDPNYYPDHDNF-MVPDCNEZSA-N	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-33(4)5/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23+,24-,29-/m0/s1		chebi:24995		lincs	LSM-18116;	;formula	C31H45N3O5
chebi:112214				4-[3-[(3-chlorophenyl)methyl]-7-oxo-2H-triazolo[4,5-d]pyrimidin-5-yl]-N-(3-cyanophenyl)-1-piperidinecarboxamide		C1CN(CCC1C2=NC(=O)C3=NNN(C3=N2)CC4=CC(=CC=C4)Cl)C(=O)NC5=CC=CC(=C5)C#N	InChI=1S/C24H21ClN8O2/c25-18-5-1-4-16(11-18)14-33-22-20(30-31-33)23(34)29-21(28-22)17-7-9-32(10-8-17)24(35)27-19-6-2-3-15(12-19)13-26/h1-6,11-12,17,31H,7-10,14H2,(H,27,35)	488.930	QNXATBCWXJQUSE-UHFFFAOYSA-N	C24H21ClN8O2				lincs	LSM-23626;	;formula	C24H21ClN8O2
chebi:247956		chebi:4500		cinchocaine		dibucaine	343.46320	C20H29N3O2	dibucaine base	2-N-butoxy-N-(2-diethylaminoethyl)cinchoninamide	InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)	cincocainio	2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide	2-butoxy-N-(beta-diethylaminoethyl)cinchoninamide	Dibucaine	alpha-butyloxycinchoninic acid diethylethylenediamide	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1	cinchocainum	2-butoxyquinoline-4-carboxylic acid diethylaminoethylamide	2-Butoxy-quinoline-4-carboxylic acid (2-diethylamino-ethyl)-amide	N-(2-(diethylamino)ethyl)-2-butoxycinchoninamide	alpha-butyloxycinchonic acid-gamma-diethylethylenediamine	CINCHOCAINE	2-butoxy-N-(alpha-diethylaminoethyl)cinchoninamide	DIBUCAINE	2-butoxy-N-[2-(diethylamino)ethyl]-4-quinolinecarboxamide	PUFQVTATUTYEAL-UHFFFAOYSA-N	2-butoxy-N-(2-(diethylamino)ethyl)cinchoninamide	cinchocaine		chebi:35618	chebi:29347		wikipedia	Dibucaine;	;cas	85-79-0;	;lincs	LSM-6018;	;kegg	D00733	C07879;	;hmdb	HMDB14668;	;formula	C20H29N3O2;	;patent	US1825623;	;beilstein	275489;	;drugbank	DB00527;	;pmid	2873227	23953476;	;reaxys	275489
chebi:124500				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		InChI=1S/C15H19N3O4S/c19-8-12-11(17-14(21)9-1-2-9)4-3-10(22-12)7-13(20)18-15-16-5-6-23-15/h3-6,9-12,19H,1-2,7-8H2,(H,17,21)(H,16,18,20)/t10-,11-,12+/m0/s1	C1CC1C(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3	RVRNWRREFDZYAW-SDDRHHMPSA-N	C15H19N3O4S	337.396				lincs	LSM-35942;	;formula	C15H19N3O4S
chebi:66464				E-senegasaponin a		[H][C@]1(OC[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@@H](OC(=O)\\C=C\\c3ccc(OC)cc3)[C@@H](C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O)[C@@H]1O[C@]1([H])OC[C@](O)(CO)[C@H]1O	C74H110O35	InChI=1S/C74H110O35/c1-31-54(104-43(80)16-11-33-9-12-34(96-8)13-10-33)52(89)57(107-63-53(90)56(106-65-58(91)74(95,29-78)30-98-65)55(32(2)99-63)105-60-49(86)46(83)40(27-97-60)103-61-50(87)47(84)44(81)38(25-75)101-61)64(100-31)109-67(94)72-20-19-68(3,4)23-36(72)35-14-15-41-69(5)24-37(79)59(108-62-51(88)48(85)45(82)39(26-76)102-62)71(7,66(92)93)42(69)17-18-70(41,6)73(35,28-77)22-21-72/h9-14,16,31-32,36-42,44-65,75-79,81-91,95H,15,17-30H2,1-8H3,(H,92,93)/b16-11+/t31-,32+,36+,37+,38-,39-,40-,41-,42-,44+,45-,46+,47+,48+,49-,50-,51-,52+,53-,54+,55+,56+,57-,58+,59+,60+,61+,62+,63+,64+,65+,69-,70-,71+,72+,73+,74-/m1/s1	beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-3-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-alpha-L-mannopyranosyl-(1->2)-6-deoxy-1-O-[(2beta,3beta)-3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl]-4-O-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-beta-D-galactopyranose	3-O-beta-D-glucopyranosylpresenegenin 28-O-{[beta-D-apiofuranosyl(1->3)][beta-D-galactopyranosyl(1->4)-beta-D-xylopyranosyl(1->4)]-alpha-L-rhamnopyranosyl(1->3)}{4-O-(E)-4"-methoxycinnamoyl}-beta-D-fucopyranoside	1559.64420	MHKVFEQHYBEOHA-IONNRMTHSA-N		chebi:74453		reaxys	7333709;	;formula	C74H110O35;	;pmid	8582013
chebi:70615				acantrifoside E		[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)Oc1c(OC)cc(cc1OC)\\C=C\\C	C17H24O8	356.36770	InChI=1S/C17H24O8/c1-4-5-9-6-10(22-2)16(11(7-9)23-3)25-17-15(21)14(20)13(19)12(8-18)24-17/h4-7,12-15,17-21H,8H2,1-3H3/b5-4+/t12-,13-,14+,15-,17+/m1/s1	ZDLGCAQIENQSSF-QIQYSRIJSA-N				pmid	20961138;	;formula	C17H24O8
chebi:62492				sialononaosylceramide		sialononaosylceramides		chebi:28892		formula	
chebi:73430				Asp-Leu-Leu-Ser		446.49530	InChI=1S/C19H34N4O8/c1-9(2)5-12(21-16(27)11(20)7-15(25)26)17(28)22-13(6-10(3)4)18(29)23-14(8-24)19(30)31/h9-14,24H,5-8,20H2,1-4H3,(H,21,27)(H,22,28)(H,23,29)(H,25,26)(H,30,31)/t11-,12-,13-,14-/m0/s1	L-Asp-L-Leu-L-Leu-L-Ser	D-L-L-S	C19H34N4O8	CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(O)=O	DLLS	L-alpha-aspartyl-L-leucyl-L-leucyl-L-serine	TZBJAXGYGSIUHQ-XUXIUFHCSA-N		chebi:48030		formula	C19H34N4O8
chebi:82984				linoleamide		SFIHQZFZMWZOJV-HZJYTTRNSA-N	C18H33NO	Linoleic acid amide	linoleoyl amide	279.46070	CCCCC\\C=C/C\\C=C/CCCCCCCC(N)=O	9,12-Octadecadienamide	InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)/b7-6-,10-9-	(9Z,12Z)-octadeca-9,12-dienamide		chebi:29348		cas	3072-13-7;	;pmid	2558585	11212875;	;reaxys	1727099;	;formula	C18H33NO;	;lipid_maps_instance	LMFA08010008
chebi:50154				1,1-bis(2-aminoethyl)-2-hydroxy-3-oxotriazane		163.17852	C4H13N5O2	1,1-bis(2-aminoethyl)-2-hydroxy-3-oxotriazane	2,2'-(hydroxynitrosohydrazino)bis-ethanamine	diethylenetriamine NONOate	DETA NONOate	HMRRJTFDJAVRMR-UHFFFAOYSA-N	InChI=1S/C4H13N5O2/c5-1-3-8(4-2-6)9(11)7-10/h11H,1-6H2	NOC-18	NCCN(CCN)N(O)N=O				cas	146724-94-9;	;beilstein	8139626;	;pmid	12924710	19935078	19785659	16378139	10471084	18512047	20173509;	;formula	C4H13N5O2;	;reaxys	8139626
chebi:38145				cis-4a,8a-dihydronaphthalene		cis-4a,8a-dihydronaphthalene	C10H10	VWKKDGVKAXUQEB-AOOOYVTPSA-N	InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-10H/t9-,10+	(4as,8as)-4a,8a-dihydronaphthalene	130.18640	[H][C@@]12C=CC=C[C@]1([H])C=CC=C2		chebi:38144		beilstein	2203621;	;formula	C10H10
chebi:30427				gallane		PHMDYZQXPPOZDG-UHFFFAOYSA-N	gallane	[H][Ga]([H])[H]	GaH3	72.74682	gallium trihydride	InChI=1S/Ga.3H	trihydridogallium	[GaH3]				cas	13572-93-5;	;gmelin	48991;	;formula	GaH3
chebi:19062				1-methylguanosine		297.26750	C11H15N5O5	2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1-methyl-1,9-dihydro-6H-purin-6-one	UTAIYTHAJQNQDW-KQYNXXCUSA-N	Cn1c(N)nc2n(cnc2c1=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	1-methylguanosine	InChI=1S/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t4-,6-,7-,10-/m1/s1	N1-Methylguanosine	m1g		chebi:25307		hmdb	HMDB01563;	;formula	C11H15N5O5;	;cas	2140-65-0;	;metacyc	CPD0-1043;	;reaxys	570907	1226983;	;pmid	2471265	22770225	6477620	7592438
chebi:112644				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)[C@@H](C)CO	510.586	DZRIWTKXHLXUTO-JXQFQVJHSA-N	C26H34N6O5	InChI=1S/C26H34N6O5/c1-18-14-31(19(2)16-33)25(34)10-7-11-32-21(13-27-29-32)17-36-24(18)15-30(3)26(35)22-12-23(37-28-22)20-8-5-4-6-9-20/h4-6,8-9,12-13,18-19,24,33H,7,10-11,14-17H2,1-3H3/t18-,19-,24-/m0/s1		chebi:24995		lincs	LSM-24054;	;formula	C26H34N6O5
chebi:127012				1-[[(2S,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		RCIJUMNSSGEJFF-CBGDNZLLSA-N	434.573	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	C23H38N4O4	InChI=1S/C23H38N4O4/c1-15(2)24-23(30)26(7)13-21-16(3)12-27(17(4)14-28)22(29)11-18-10-19(25(5)6)8-9-20(18)31-21/h8-10,15-17,21,28H,11-14H2,1-7H3,(H,24,30)/t16-,17-,21-/m1/s1		chebi:23665		lincs	LSM-38575;	;formula	C23H38N4O4
chebi:68682				N,N-diacetyllegionaminic acid		[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](NC(C)=O)[C@@H](C)O	5,7-diacetamido-3,5,7,9-tetradeoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid	C13H22N2O8	InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/t5-,8+,9-,10-,11+,13+/m1/s1	ZJOSXOOPEBJBMC-DAJNMGJPSA-N	(6S)-5-acetamido-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-3,5-dideoxy-alpha-L-threo-hex-2-ulopyranosonic acid	334.32240				metacyc	CPD-13166;	;reaxys	8868156;	;formula	C13H22N2O8;	;pmid	18275154
chebi:130187				LSM-41736		305.417	C20H23N3	CC=CC1=CC=C(C=C1)C2[C@H]3CNC[C@@H]2N3CC4=CC=CC=N4	GFIJEZHSEMDYOJ-YOFSQIOKSA-N	InChI=1S/C20H23N3/c1-2-5-15-7-9-16(10-8-15)20-18-12-21-13-19(20)23(18)14-17-6-3-4-11-22-17/h2-11,18-21H,12-14H2,1H3/t18-,19+,20?				lincs	LSM-41736;	;formula	C20H23N3
chebi:66300				cyclodepsipeptide 2		[H][C@]1(OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@@H](OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O)C(C)C)[C@@H](C)CC	InChI=1S/C36H51N3O13/c1-11-19(6)28-31(44)38-24(15-17(2)3)29(42)36(9,10)35(48)52-27(18(4)5)34(47)49-20(7)25(33(46)50-21(8)32(45)51-28)39-30(43)22-13-12-14-23(26(22)41)37-16-40/h12-14,16-21,24-25,27-28,41H,11,15H2,1-10H3,(H,37,40)(H,38,44)(H,39,43)/t19-,20+,21-,24-,25-,27-,28-/m0/s1	733.80240	N-[(2S,5S,8S,13S,16R,17S)-5-[(2S)-butan-2-yl]-2,10,10,16-tetramethyl-8-(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-13-(propan-2-yl)-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl]-3-(formylamino)-2-hydroxybenzamide	C36H51N3O13	NBVBHNUFSYRTEN-YUZPYZPWSA-N		chebi:35213	chebi:24079	chebi:22702		pmid	17608530;	;formula	C36H51N3O13
chebi:47820				(1S)-1-hydroxy-23-oxo-24,25,26,27-tetranorcalciol		(1S)-1-hydroxy-23-oxo-24,25,26,27-tetranorcalciol	24,25,26,27-tetranor-23-oxo-1alpha-hydroxycholecalciferol	24,25,26,27-tetranor-23-oxo-1alpha-hydroxyvitamin B3	tetranor-23-oxo-1alpha(OH)D3	InChI=1S/C23H34O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,12,15,19-22,25-26H,2,4-5,8-11,13-14H2,1,3H3/b17-6+,18-7-/t15-,19-,20-,21+,22+,23-/m1/s1	(1S,3R,5Z,7E)-1,3-dihydroxy-24-nor-9,10-secochola-5,7,10(19)-trien-23-al	AOVGFTJYESGAEA-NKLFQLIUSA-N	C23H34O3	[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC=O	358.51426		chebi:47806	chebi:17478		beilstein	8806414;	;formula	C23H34O3
chebi:133592				N-acetylkynurenine		N-monoacetylkynurenines	N-acetylkynurenines	N-monoacetylkynurenine		chebi:76224	chebi:22160	chebi:25384		formula	
chebi:45615		chebi:9007		salicylhydroxamic acid		Salicylohydroximic acid	o-Hydroxybenzohydroxamic acid	SHAM	HBROZNQEVUILML-UHFFFAOYSA-N	2-Hydroxybenzhydroxamic acid	N,2-dihydroxybenzamide	InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)	ONC(=O)c1ccccc1O	C7H7NO3	153.13540	2-Hydroxybenzohydroxamic acid		chebi:24650		wikipedia	Salicylhydroxamic_acid;	;pdbechem	SHA;	;kegg	C11343;	;formula	C7H7NO3;	;drugbank	DB03819;	;cas	89-73-6;	;patent	CN101519365;	;pmid	2543361	23416493	22554042	24888389	16667326	1847381	24603484;	;metacyc	CPD-6543;	;reaxys	1210520
chebi:96905				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H](C)CO	C29H39N5O4	521.652	CUSMSBFNEHNGNQ-LXWOLXCRSA-N	InChI=1S/C29H39N5O4/c1-22-17-33(23(2)20-35)29(36)10-7-15-34-25(16-30-31-34)21-37-28(22)19-32(3)18-24-11-13-27(14-12-24)38-26-8-5-4-6-9-26/h4-6,8-9,11-14,16,22-23,28,35H,7,10,15,17-21H2,1-3H3/t22-,23-,28-/m0/s1		chebi:35618		lincs	LSM-8284;	;formula	C29H39N5O4
chebi:132915				(R,S,S,S)-nebivolol(1+)		C12=CC=C(C=C1CC[C@@](O2)([C@H](C[NH2+]C[C@@H]([C@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F	InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/p+1/t17-,18-,21-,22+/m0/s1	KOHIRBRYDXPAMZ-YHDSQAASSA-O	(R,S,S,S)-nebivolol cation	406.444	C22H26F2NO4	(2S)-2-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-N-{(2S)-2-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl}-2-hydroxyethan-1-aminium				formula	C22H26F2NO4
chebi:107378				6-amino-5-cyano-2-(4-methoxyphenyl)-4-(3-pyridinyl)-4H-pyran-3-carboxylic acid ethyl ester		C21H19N3O4	CCOC(=O)C1=C(OC(=C(C1C2=CN=CC=C2)C#N)N)C3=CC=C(C=C3)OC	InChI=1S/C21H19N3O4/c1-3-27-21(25)18-17(14-5-4-10-24-12-14)16(11-22)20(23)28-19(18)13-6-8-15(26-2)9-7-13/h4-10,12,17H,3,23H2,1-2H3	STLFPMADNKLVFJ-UHFFFAOYSA-N	377.394		chebi:36087		lincs	LSM-18732;	;formula	C21H19N3O4
chebi:74373				phosphatidylinositol 38:0(1-)		PI(38:0)	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	PI 38:0	phosphatidylinositol(38:0)	893.6118613	C47H90O13P		chebi:57880		formula	C47H90O13P
chebi:89776				TG(16:0/18:2(9Z,12Z)/20:1(11Z))[iso6]		TG(16:0/18:2w6/20:1w9)	Tracylglycerol(16:0/18:2/20:1)	TAG(54:3)	TG(16:0/18:2n6/20:1n9)	TG(16:0/18:2/20:1)	TG(54:3)	Triacylglycerol	(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z)-icos-11-enoate	1-Palmitoyl-2-linoleoyl-3-eicosenoyl-glycerol	Tracylglycerol(16:0/18:2w6/20:1w9)	TAG(16:0/18:2n6/20:1n9)	InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h17,20,25-27,29,54H,4-16,18-19,21-24,28,30-53H2,1-3H3/b20-17-,27-25-,29-26-/t54-/m1/s1	YZEDZPDPXZLZNB-YIECYNBOSA-N	Tracylglycerol(16:0/18:2n6/20:1n9)	C57H104O6	885.434	Tracylglycerol(54:3)	Triglyceride	O(C(=O)CCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COC(=O)CCCCCCCCC/C=C\\CCCCCCCC	TAG(16:0/18:2/20:1)	TAG(16:0/18:2w6/20:1w9)		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05389;	;metacyc	Triacylglycerols;	;formula	C57H104O6;	;pmid	20671299
chebi:15564		chebi:10828	chebi:217	chebi:12796	chebi:10892	chebi:18573	chebi:23295		(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid		200.14552	(1R,6S)-Dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate	cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate	Terephthalate-1,2-cis-dihydrodiol	UKFMEOHAOCKDOL-YLWLKBPMSA-N	cis-4,5-dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate	C8H8O6	(1R,6S)-dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate	(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid	O[C@H]1C=C(C=C[C@]1(O)C(O)=O)C(O)=O	InChI=1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/t5-,8+/m0/s1	(3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate	(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate		chebi:36194		cas	161578-47-8;	;um-bbd_compid	c0185;	;kegg	C06318;	;formula	C8H8O6
chebi:8865				Rimantadine hydrochloride		C12H21N.HCl	InChI=1S/C12H21N.ClH/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12;/h8-11H,2-7,13H2,1H3;1H	Rimantadine hydrochloride	Cl.CC(N)C12CC3CC(CC(C3)C1)C2	OZBDFBJXRJWNAV-UHFFFAOYSA-N				cas	1501-84-4;	;kegg	C08094	D00901;	;formula	C12H21N.HCl
chebi:126193				N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)CN4CCOCC4)[C@H](C)CO	497.588	LGBLGTHPXJHZTR-PWHSHALESA-N	InChI=1S/C26H35N5O5/c1-18-14-31(19(2)17-32)26(34)22-12-21(20-4-6-27-7-5-20)13-28-25(22)36-23(18)15-29(3)24(33)16-30-8-10-35-11-9-30/h4-7,12-13,18-19,23,32H,8-11,14-17H2,1-3H3/t18-,19-,23+/m1/s1	C26H35N5O5				lincs	LSM-37760;	;formula	C26H35N5O5
chebi:113658				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		466.574	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	InChI=1S/C26H34N4O4/c1-17-13-30(18(2)16-31)26(33)22-12-21(28-25(32)20-4-5-20)6-7-23(22)34-24(17)15-29(3)14-19-8-10-27-11-9-19/h6-12,17-18,20,24,31H,4-5,13-16H2,1-3H3,(H,28,32)/t17-,18-,24-/m0/s1	QDSHHCHLIAQNJH-XFAGBWLFSA-N	C26H34N4O4				lincs	LSM-25090;	;formula	C26H34N4O4
chebi:58074				D-nopalinate(1-)		D-nopalinate	D-nopaline	NC(=[NH2+])NCCC[C@H]([NH2+][C@H](CCC([O-])=O)C([O-])=O)C([O-])=O	InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/p-1/t6-,7+/m0/s1	D-nopalinate anion	303.29180	(2R)-2-{[(1S)-4-{[amino(iminio)methyl]amino}-1-carboxylatobutyl]azaniumyl}pentanedioate	LMKYZBGVKHTLTN-NKWVEPMBSA-M	C11H19N4O6		chebi:33558		formula	C11H19N4O6
chebi:113710				1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C28H36F3N5O5	GUUFQQDCAZBWHX-GGUMNFRJSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	579.612	InChI=1S/C28H36F3N5O5/c1-16(2)32-27(40)35(5)14-24-17(3)13-36(18(4)15-37)25(38)22-12-21(10-11-23(22)41-24)34-26(39)33-20-8-6-19(7-9-20)28(29,30)31/h6-12,16-18,24,37H,13-15H2,1-5H3,(H,32,40)(H2,33,34,39)/t17-,18-,24+/m1/s1				lincs	LSM-25142;	;formula	C28H36F3N5O5
chebi:113298				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C26H36N6O3/c1-19-14-31(20(2)17-33)26(34)7-5-11-32-23(13-28-29-32)18-35-25(19)16-30(3)15-21-8-9-22-6-4-10-27-24(22)12-21/h4,6,8-10,12-13,19-20,25,33H,5,7,11,14-18H2,1-3H3/t19-,20-,25-/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)[C@@H](C)CO	C26H36N6O3	480.603	OLIWWUKSUJJEPA-RLSLOFABSA-N		chebi:24995		lincs	LSM-24709;	;formula	C26H36N6O3
chebi:90844				selexipag		2-{4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy}-N-(methanesulfonyl)acetamide	selexipag	496.624	ACT-293987	NS-304	Uptravi	NS 304	C1(=C(N=CC(=N1)N(CCCCOCC(NS(C)(=O)=O)=O)C(C)C)C2=CC=CC=C2)C3=CC=CC=C3	ACT 293987	C26H32N4O4S	InChI=1S/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31)	QXWZQTURMXZVHJ-UHFFFAOYSA-N		chebi:90852	chebi:29347	chebi:25698		wikipedia	Selexipag;	;kegg	D09994;	;formula	C26H32N4O4S;	;cas	475086-01-2;	;pmid	24392948	26291199	25851691	26699168	26567613	25552906	26152132	25277144	25850750;	;reaxys	11140227
chebi:100611				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-oxazolylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=COC=N3)O)O[C@H]1CC(=O)N[C@@H]4CCN(C4)CC5=CC=CC=C5	484.589	C26H36N4O5	InChI=1S/C26H36N4O5/c31-22-14-30(13-21-15-34-18-27-21)24-7-6-23(35-25(24)17-33-16-22)10-26(32)28-20-8-9-29(12-20)11-19-4-2-1-3-5-19/h1-5,15,18,20,22-25,31H,6-14,16-17H2,(H,28,32)/t20-,22-,23-,24-,25+/m1/s1	PSFFUTLOGKFPDU-MRPKTGBJSA-N				lincs	LSM-11985;	;formula	C26H36N4O5
chebi:33111				apholate		Apholate	2,2,4,4,6,6-hexakis(1-aziridinyl)-2,2,4,4,6,6-hexahydro-1,3,5,2,4,6-triazatriphosphorine	C12H24N9P3	hexakis-(1-aziridinyl)phosphonitrile	1-aziridinylphosphonitrile trimer	InChI=1S/C12H24N9P3/c1-2-16(1)22(17-3-4-17)13-23(18-5-6-18,19-7-8-19)15-24(14-22,20-9-10-20)21-11-12-21/h1-12H2	2,2,4,4,6,6-hexakis(aziridin-1-yl)-1,3,5,2lambda(5),4lambda(5),6lambda(5)-triazatriphosphinine	C1CN1P1(=NP(=NP(=N1)(N1CC1)N1CC1)(N1CC1)N1CC1)N1CC1	387.30090	PXZAWHSJYIECNQ-UHFFFAOYSA-N				beilstein	1334691;	;cas	52-46-0;	;kegg	C19329;	;gmelin	610350;	;formula	C12H24N9P3
chebi:55434				(2S,3R)-3-hydroxy-2-methylpentanoic acid		(2S,3R)-3-hydroxy-2-methylvaleric acid	(2S,3R)-2-methyl-3-hydroxypentanoic acid	132.15770	(2S,3R)-3-hydroxy-2-methylpentanoic acid	InChI=1S/C6H12O3/c1-3-5(7)4(2)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5+/m0/s1	C6H12O3	NVIHALDXJWGLFD-CRCLSJGQSA-N	CC[C@@H](O)[C@H](C)C(O)=O		chebi:24654	chebi:35969		beilstein	5241195;	;formula	C6H12O3
chebi:97547				LSM-8926		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=CC(=C4)C(F)(F)F)[C@@H](C)CO	HSJIFMVKIOATEF-CZBREUMFSA-N	InChI=1S/C31H34F3N3O4/c1-20-16-37(21(2)18-38)29(39)27-14-7-6-13-26(27)25-12-5-4-9-22(25)19-41-28(20)17-36(3)30(40)35-24-11-8-10-23(15-24)31(32,33)34/h4-15,20-21,28,38H,16-19H2,1-3H3,(H,35,40)/t20-,21-,28-/m0/s1	569.616	C31H34F3N3O4				lincs	LSM-8926;	;formula	C31H34F3N3O4
chebi:84342				nogalaviketone(1-)		COC(=O)[C@@H]1c2cc3C(=O)c4cccc(O)c4C(=O)c3c([O-])c2C(=O)C[C@]1(C)O	C21H15O8	InChI=1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/p-1/t16-,21-/m0/s1	395.33950	nogalaviketone	NIJCZTKHKOATFT-KKSFZXQISA-M	(1R,2S)-2,7-dihydroxy-1-(methoxycarbonyl)-2-methyl-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracen-5-olate				pmid	16414075	15071504;	;formula	C21H15O8;	;metacyc	CPD-15808
chebi:71859				phosphatidylethanolamine O-38:6 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	phosphatidylethanolamine(O-38:6)	PE O-38:6	750.0398	PE(O-38:6)	C43H76NO7P		chebi:68488		formula	C43H76NO7P
chebi:111147				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		589.746	XHZKQAVNDGMQPU-WYNJNVBPSA-N	C30H43N3O7S	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C	InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h6-8,12-15,17,21-23,28,34H,9-11,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23-,28+/m0/s1		chebi:24995		lincs	LSM-22590;	;formula	C30H43N3O7S
chebi:124433				1-[(2R,3S,6R)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(4-methoxyphenyl)urea		C22H28FN3O6S	InChI=1S/C22H28FN3O6S/c1-31-16-8-6-15(7-9-16)25-22(28)26-19-11-10-17(32-20(19)14-27)12-13-24-33(29,30)21-5-3-2-4-18(21)23/h2-9,17,19-20,24,27H,10-14H2,1H3,(H2,25,26,28)/t17-,19+,20+/m1/s1	COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3F	481.540	PKTGHWVQYHZFBO-HOJAQTOUSA-N				lincs	LSM-35875;	;formula	C22H28FN3O6S
chebi:98492				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)OC	GJVLYDQXVFQAHZ-RAQQXGOJSA-N	C23H28N2O7S	476.545	InChI=1S/C23H28N2O7S/c1-25(2)22(27)12-16-11-19-18-10-14(4-9-20(18)32-23(19)21(13-26)31-16)24-33(28,29)17-7-5-15(30-3)6-8-17/h4-10,16,19,21,23-24,26H,11-13H2,1-3H3/t16-,19-,21-,23+/m0/s1		chebi:35358		lincs	LSM-9871;	;formula	C23H28N2O7S
chebi:63165				ribonucleoside monophosphate oxoanion		ribonucleoside monophosphate oxoanions				formula	
chebi:16576		chebi:20894	chebi:13749	chebi:12900	chebi:4088		D-alanyl-D-alanine		C[C@@H](N)C(=O)N[C@H](C)C(O)=O	InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1	160.17116	DEFJQIDDEAULHB-QWWZWVQMSA-N	D-Alanyl-D-alanine	H-D-Ala-D-Ala-OH	D-Ala-D-Ala	C6H12N2O3	(D-Ala)2		chebi:46761		cas	923-16-0;	;kegg	C00993;	;hmdb	HMDB03459;	;formula	C6H12N2O3;	;beilstein	1724814;	;pmid	16030213	19053785	24440607	61706;	;knapsack	C00019576;	;reaxys	1724814
chebi:15427		chebi:7363	chebi:13064	chebi:21808		N(2)-(2-carboxyethyl)-L-arginine		OHWCFZJEIHZWMN-LURJTMIESA-N	InChI=1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1	246.26360	L-N2-(2-Carboxyethyl)arginine	C9H18N4O4	N(2)-(2-carboxyethyl)-L-arginine	N2-(2-Carboxyethyl)-L-arginine	N2-(2-carboxyethyl)arginine	NC(=N)NCCC[C@H](NCCC(O)=O)C(O)=O		chebi:36164	chebi:22440		pdbechem	CMA;	;kegg	C06655;	;formula	C9H18N4O4
chebi:76056		chebi:32335		dTDP-beta-L-4-epi-vancosamine		InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/t9-,10-,11+,12+,13+,14-,17-/m0/s1	HRODALWRJULFHW-FMVYZHRWSA-N	dTDP-L-epivancosamine	C[C@@H]1O[C@@H](C[C@](C)(N)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	C17H29N3O13P2	thymidine 5'-[3-(3-amino-2,3,6-trideoxy-3-methyl-beta-L-arabino-hexopyranosyl) dihydrogen diphosphate]	545.37200	dTDP-3-amino-2,3,6-trideoxy-3-methyl-beta-L-arabino-hexopyranose				kegg	C12321;	;metacyc	CPD-15746;	;formula	C17H29N3O13P2;	;reaxys	9825616
chebi:44194		chebi:33182	chebi:44193		butylbenzene		134.21816	OCKPCBLVNKHBMX-UHFFFAOYSA-N	InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3	butylbenzene	N-BUTYLBENZENE	1-butylbenzene	1-phenylbutane	CCCCc1ccccc1	C10H14	n-butylbenzene				beilstein	1903395;	;pdbechem	N4B;	;kegg	C18150;	;hmdb	HMDB59812;	;gmelin	261411;	;formula	C10H14	134.21816;	;cas	104-51-8;	;drugbank	DB01845;	;pmid	21328399	23270871;	;reaxys	1903395
chebi:78197				1-alkyl-2-acyl-glycero-3-phosphoethanolamine zwitterion		1-alkyl-2-acyl-glycero-3-phosphoethanolamine	[NH3+]CCOP([O-])(=O)OCC(CO[*])OC([*])=O	C6H12NO7PR2		chebi:78199		formula	C6H12NO7PR2
chebi:89395				PG(18:1(9Z)/20:3(5Z,8Z,11Z))		1-Oleoyl-2-meadoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(38:4)	PG(18:1n9/20:3n9)	GPG(18:1w9/20:3w9)	799.068	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid	Phosphatidylglycerol(18:1n9/20:3n9)	GPG(18:1n9/20:3n9)	Phosphatidylglycerol(18:1/20:3)	C44H79O10P	InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21-22,24,28,30,41-42,45-46H,3-16,20,23,25-27,29,31-40H2,1-2H3,(H,49,50)/b19-17-,21-18-,24-22-,30-28-/t41-,42+/m0/s1	GPG(38:4)	PG(18:1w9/20:3w9)	PG(18:1/20:3)	Phosphatidylglycerol(18:1w9/20:3w9)	1-(9Z-Octadecenoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-glycerol)	PG(38:4)	GPG(18:1/20:3)	ZBJMDPMZJJILGD-BQYWGNFBSA-N		chebi:17517		hmdb	HMDB10638;	;pmid	20671299;	;formula	C44H79O10P
chebi:43869				1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-methyl-1H-benzimidazole		C13H17N2O6P	InChI=1S/C13H17N2O6P/c1-8-3-2-4-9-13(8)14-7-15(9)12-5-10(16)11(21-12)6-20-22(17,18)19/h2-4,7,10-12,16H,5-6H2,1H3,(H2,17,18,19)/t10-,11+,12+/m0/s1	1-[2-DEOXYRIBOFURANOSYL]-4-METHYL-BENZOIMIDAZOLE-5'-MONOPHOSPHATE	1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-methyl-1H-benzimidazole	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])nc2c(c([H])c([H])c([H])c12)C([H])([H])[H]	328.25772	ZNNQATJVEJKFID-QJPTWQEYSA-N				pdbechem	MBZ;	;formula	C13H17N2O6P
chebi:66418				myrciacitrin II		InChI=1S/C24H28O11/c1-9-18(28)17-14(27)7-15(12-6-11(32-3)4-5-13(12)26)33-23(17)10(2)22(9)35-24-21(31)20(30)19(29)16(8-25)34-24/h4-6,15-16,19-21,24-26,28-31H,7-8H2,1-3H3/t15-,16+,19+,20-,21+,24-/m0/s1	C24H28O11	COc1ccc(O)c(c1)[C@@H]1CC(=O)c2c(O)c(C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)c2O1	(2S)-6,8-dimethyl-5,7,2'-trihydroxy-5'-methoxy-flavanone-7-O-beta-D-glucopyranoside	492.47250	(2S)-5-hydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside	NKSFQBQBCJYBBO-WUQIJIJDSA-N		chebi:38749	chebi:72730	chebi:38738	chebi:22798		pmid	9468642;	;formula	C24H28O11;	;reaxys	8024149
chebi:127379				[(1R,2aR,8bR)-2-[(2-chlorophenyl)methyl]-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		C19H21ClN2O	328.836	CN1C[C@H]2[C@H]([C@@H](N2CC3=CC=CC=C3Cl)CO)C4=CC=CC=C41	InChI=1S/C19H21ClN2O/c1-21-11-17-19(14-7-3-5-9-16(14)21)18(12-23)22(17)10-13-6-2-4-8-15(13)20/h2-9,17-19,23H,10-12H2,1H3/t17-,18-,19+/m0/s1	RURCVUPVTVMLLB-GBESFXJTSA-N				lincs	LSM-38937;	;formula	C19H21ClN2O
chebi:132686				phosphatidylglycerol 37:0		PG 37:0	Phosphatidylglycerol(37:0)	300.157	PG(37:0)	C43H85O10P	C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*		chebi:17517		formula	C43H85O10P
chebi:126473				N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		InChI=1S/C35H53N3O6S/c1-26-22-38(27(2)25-39)35(40)32-21-30(36-45(41,42)31-16-9-6-10-17-31)18-19-33(32)44-28(3)13-11-12-20-43-34(26)24-37(4)23-29-14-7-5-8-15-29/h6,9-10,16-19,21,26-29,34,36,39H,5,7-8,11-15,20,22-25H2,1-4H3/t26-,27+,28-,34+/m1/s1	C35H53N3O6S	NIQNUTWSSZLHED-PWTWFPBBSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CCCCC4	643.879		chebi:24995		lincs	LSM-38037;	;formula	C35H53N3O6S
chebi:81412				Rhizocticin C		XXASIZMFBGMRJL-DMOKIVMKSA-N	CCC(C)C(N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](\\C=C/CP(O)(O)=O)C(O)=O	C17H33N6O7P	InChI=1S/C17H33N6O7P/c1-3-10(2)13(18)15(25)22-11(6-4-8-21-17(19)20)14(24)23-12(16(26)27)7-5-9-31(28,29)30/h5,7,10-13H,3-4,6,8-9,18H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)(H4,19,20,21)(H2,28,29,30)/b7-5-/t10?,11-,12-,13?/m0/s1	464.45370		chebi:16670		kegg	C17960;	;formula	C17H33N6O7P
chebi:2168				6-Acetylmorphine		JJGYGPZNTOPXGV-SSTWWWIQSA-N	C19H21NO4	CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4OC(C)=O)ccc5O	6-Acetylmorphine	6-O-Monoacetylmorphine	InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1	327.375				cas	2784-73-8;	;kegg	C11781;	;formula	C19H21NO4
chebi:119594				3-fluoro-N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		C26H29FN4O5S	InChI=1S/C26H29FN4O5S/c1-17-13-31(18(2)15-32)37(34,35)25-8-7-19(21-11-28-16-29-12-21)10-23(25)36-24(17)14-30(3)26(33)20-5-4-6-22(27)9-20/h4-12,16-18,24,32H,13-15H2,1-3H3/t17-,18-,24-/m1/s1	YKMJVYSWBOXOTH-QZTZHPFYSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@H](C)CO	528.598				lincs	LSM-31040;	;formula	C26H29FN4O5S
chebi:117507				N-[(1S,3S,4aS,9aR)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	InChI=1S/C27H30N2O7/c30-13-24-27-20(19-9-17(4-6-21(19)36-27)29-26(32)8-15-1-2-15)10-18(35-24)11-25(31)28-12-16-3-5-22-23(7-16)34-14-33-22/h3-7,9,15,18,20,24,27,30H,1-2,8,10-14H2,(H,28,31)(H,29,32)/t18-,20-,24-,27+/m0/s1	LBWAYGFZRYCTOK-AKNOZPSNSA-N	494.537	C27H30N2O7				lincs	LSM-28956;	;formula	C27H30N2O7
chebi:74591				dithiophosphate(2-)		128.11100	phosphorodithioate O,O,S(2-)	NAGJZTKCGNOGPW-UHFFFAOYSA-L	HO2PS2	OP([O-])([S-])=S	hydrogen phosphorodithioate	dithiophosphate	InChI=1S/H3O2PS2/c1-3(2,4)5/h(H3,1,2,4,5)/p-2				metacyc	CPD-3735;	;formula	HO2PS2
chebi:63737				diadenosyl pentaphosphate		diadenosyl pentaphosphates		chebi:64603		
chebi:43367				(4Z)-2-methyl-5-methylidenepyrimidin-4(5H)-imine		C6H7N3	2-METHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMINE	InChI=1S/C6H7N3/c1-4-3-8-5(2)9-6(4)7/h3,7H,1H2,2H3/b7-6-	121.14000	(4Z)-2-methyl-5-methylidenepyrimidin-4(5H)-imine	AXFPKNUSOMMYRV-SREVYHEPSA-N	[H]\\N=C1/N=C(N=C([H])C1=C([H])[H])C([H])([H])[H]		chebi:48469		pdbechem	ICP;	;formula	C6H7N3
chebi:23178				cholest-7-ene		APXXTQNUGVCUBV-WUHSCZTQSA-N	cholest-7-ene	370.65414	C27H46	InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h13,19-21,23-25H,6-12,14-18H2,1-5H3/t20-,21?,23-,24+,25+,26+,27-/m1/s1	[H][C@@]1(CC[C@@]2([H])C3=CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C				formula	C27H46
chebi:108203				2-(2-bromophenyl)-4-[(2-pyridinylamino)methylidene]-5-oxazolone		NAFJSIOUJVQNFM-UHFFFAOYSA-N	C1=CC=C(C(=C1)C2=NC(=CNC3=CC=CC=N3)C(=O)O2)Br	344.163	C15H10BrN3O2	InChI=1S/C15H10BrN3O2/c16-11-6-2-1-5-10(11)14-19-12(15(20)21-14)9-18-13-7-3-4-8-17-13/h1-9H,(H,17,18)				lincs	LSM-19580;	;formula	C15H10BrN3O2
chebi:5890				Indaconitine		C34H47NO10	InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,27-,28?,29-,31+,32+,33-,34+/m1/s1	629.739	PHDZNMWTZQPAEW-ZIVNFORMSA-N	CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@@]4(C[C@@H]3OC)OC(C)=O)[C@H](C[C@H]2O)OC	Indaconitine				cas	4491-19-4;	;kegg	C08691;	;knapsack	C00001647;	;formula	C34H47NO10
chebi:36266				dimolybdic acid		[H]O[Mo](=O)(=O)O[Mo](=O)(=O)O[H]	H2Mo2O7	mu-oxido-bis(hydroxidodioxidomolybdenum)	IKZCNEIJHFHRGH-UHFFFAOYSA-L	305.89168	[(HO)Mo(O)2OMo(O)2(OH)]	InChI=1S/2Mo.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2	dihydrogen(heptaoxidodimolybdate)				formula	H2Mo2O7
chebi:47486				1-\{[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl\}-3-cyano-N-(1-isopropylpiperidin-4-yl)-7-methyl-1H-indole-2-carboxamide		1-{[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl}-3-cyano-N-(1-isopropylpiperidin-4-yl)-7-methyl-1H-indole-2-carboxamide	C27H28ClN5O2S	522.06242	1-{[5-(5-chlorothiophen-2-yl)isoxazol-3-yl]methyl}-3-cyano-7-methyl-N-[1-(1-methylethyl)piperidin-4-yl]-1H-indole-2-carboxamide		chebi:46921	chebi:18379	chebi:48613		pdbechem	IIB;	;formula	C27H28ClN5O2S
chebi:101058				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide		InChI=1S/C25H31ClN2O6S/c1-17-6-2-5-9-24(17)35(31,32)28-14-19(29)15-33-16-23-22(28)11-10-20(34-23)12-25(30)27-13-18-7-3-4-8-21(18)26/h2-9,19-20,22-23,29H,10-16H2,1H3,(H,27,30)/t19-,20+,22-,23+/m0/s1	C25H31ClN2O6S	523.043	JLFHHDVKVXKGLO-PABCKOPISA-N	CC1=CC=CC=C1S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)NCC4=CC=CC=C4Cl)O		chebi:35358		lincs	LSM-12431;	;formula	C25H31ClN2O6S
chebi:100458				1-[(2R,3R,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-3-propan-2-ylurea		CC(C)NC(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CCN	RKCCKXKETMZMSY-MXWKQRLJSA-N	InChI=1S/C12H25N3O3/c1-8(2)14-12(17)15-10-4-3-9(5-6-13)18-11(10)7-16/h8-11,16H,3-7,13H2,1-2H3,(H2,14,15,17)/t9-,10-,11+/m1/s1	259.346	C12H25N3O3				lincs	LSM-11833;	;formula	C12H25N3O3
chebi:89248				1-[(10Z,13Z,16Z)-docosatrienoyl]-2-hexadecanoyl-sn-glycero-3-phospho-1D-myo-inositol		PIno(22:3/16:0)	Phosphatidylinositol(22:3n6/16:0)	PI(22:3n6/16:0)	PIno(22:3n6/16:0)	PI(22:3w6/16:0)	1-(10Z,13Z,16Z-Docosatrienoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	PI(38:3)	C(CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(=O)CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)CCCCCCC	Phosphatidylinositol(38:3)	(2R)-2-(hexadecanoyloxy)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl (10Z,13Z,16Z)-docosa-10,13,16-trienoate	1-[(10Z,13Z,16Z)-docosatrienoyl]-2-palmitoyl-sn-glycero-3-phospho-1D-myo-inositol	C47H85O13P	1-(10Z,13Z,16Z-Docosatrienoyl)-2-palmitoyl-sn-glycero-3-phosphoinositol	PIno(22:3w6/16:0)	Phosphatidylinositol(22:3/16:0)	PI(22:3/16:0)	PIno(38:3)	[(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-2-(hexadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,39,42-47,50-54H,3-10,12,14-16,19,22-38H2,1-2H3,(H,55,56)/b13-11-,18-17-,21-20-/t39-,42-,43-,44+,45-,46-,47-/m1/s1	PI(22:3(10Z,13Z,16Z)/16:0)	Phosphatidylinositol(22:3w6/16:0)	MHKWHDPIKFAACP-SVKJOJBUSA-N	889.146		chebi:16749		hmdb	HMDB09907;	;pmid	20671299;	;formula	C47H85O13P
chebi:106529				4-fluoro-N-[(4R,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C27H34FN3O6/c1-17-13-31(25(32)16-35-4)18(2)15-37-23-11-10-21(29-26(33)19-6-8-20(28)9-7-19)12-22(23)27(34)30(3)14-24(17)36-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,29,33)/t17-,18-,24+/m1/s1	C27H34FN3O6	UCVRUKRGUKDLJG-GGUMNFRJSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	515.575		chebi:24995		lincs	LSM-17887;	;formula	C27H34FN3O6
chebi:29513				AminoDHQ		C7H11NO5	InChI=1S/C7H11NO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,10,13H,1-2,8H2,(H,11,12)/t3-,5+,7-/m1/s1	WEKGHNWYEFXAQP-SYTVJDICSA-N	N[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O	189.166	AminoDHQ	5-Deoxy-5-amino-3-dehydroquinic acid				kegg	C12109;	;formula	C7H11NO5
chebi:84926				22-methyltetracosan-1-ol		CCC(C)CCCCCCCCCCCCCCCCCCCCCO	C25H52O	InChI=1S/C25H52O/c1-3-25(2)23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26/h25-26H,3-24H2,1-2H3	JQPKCZJYNBKKDM-UHFFFAOYSA-N	368.67980	22-methyltetracosan-1-ol		chebi:77396		formula	C25H52O
chebi:87558				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-\{beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->3)\}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		2210.01400	LOMJDTYLIPRRCX-KZZGDACDSA-N	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-{beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-alpha-D-mannopyranosyl-(1->3)}-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	Galb1-4GlcNAcb1-2Mana1-6(GlcNAcb1-4)(Galb1-4GlcNAcb1-4(Galb1-4GlcNAcb1-2)Mana1-3)Manb1-4GlcNAcb1-4GlcNAc	C84H140N6O61	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-{beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl-(1->3)}-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[beta-D-GlcNAc-(1->4)]-{beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->4)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)]-alpha-D-Man-(1->3)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc	InChI=1S/C84H140N6O61/c1-19(102)85-37-49(114)63(30(12-96)130-73(37)128)142-75-39(87-21(3)104)51(116)67(34(16-100)136-75)147-82-62(127)70(69(148-74-38(86-20(2)103)48(113)43(108)25(7-91)131-74)36(141-82)18-129-83-71(57(122)47(112)29(11-95)135-83)150-77-41(89-23(5)106)52(117)65(32(14-98)138-77)145-80-59(124)55(120)45(110)27(9-93)133-80)149-84-72(151-78-42(90-24(6)107)53(118)66(33(15-99)139-78)146-81-60(125)56(121)46(111)28(10-94)134-81)61(126)68(35(17-101)140-84)143-76-40(88-22(4)105)50(115)64(31(13-97)137-76)144-79-58(123)54(119)44(109)26(8-92)132-79/h25-84,91-101,108-128H,7-18H2,1-6H3,(H,85,102)(H,86,103)(H,87,104)(H,88,105)(H,89,106)(H,90,107)/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49-,50-,51-,52-,53-,54+,55+,56+,57+,58-,59-,60-,61+,62+,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73?,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84-/m1/s1				pmid	25568069;	;formula	C84H140N6O61
chebi:67020				N-(2-hydroxyhexadecanoyl)-4-hydroxyeicosasphinganine		N-(2-hydroxyhexadecanoyl)-C20-phytosphingosine	Cer(t20:0/16:0(2OH))	CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCC	C36H73NO5	599.96850	N-(2-hydroxyhexadecanoyl)-4-hydroxyicosasphinganine	PHC-C 20:0/16:0	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]hexadecanamide	InChI=1S/C36H73NO5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-33(39)35(41)32(31-38)37-36(42)34(40)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h32-35,38-41H,3-31H2,1-2H3,(H,37,42)/t32-,33+,34?,35-/m0/s1	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyeicosan-2-yl]hexadecanamide	JSSVCJYNHKRXQW-MFZOPHKMSA-N	N-(2-hydroxyhexadecanoyl)-4R-hydroxyeicosasphinganine		chebi:71985		formula	C36H73NO5;	;lipid_maps_instance	LMSP02030019
chebi:100567				LSM-11941		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)CCN(C)C)C4=CC=CC=C4N2C)[C@H](C)CO	InChI=1S/C31H42N4O4/c1-21-17-35(22(2)19-36)31(38)30-29(25-13-9-10-14-26(25)34(30)6)24-12-8-7-11-23(24)20-39-27(21)18-33(5)28(37)15-16-32(3)4/h7-14,21-22,27,36H,15-20H2,1-6H3/t21-,22+,27+/m0/s1	534.691	UPHSEAQPRHOHRJ-OREGWCPLSA-N	C31H42N4O4		chebi:46867		lincs	LSM-11941;	;formula	C31H42N4O4
chebi:35643				aporphine		CN1CCc2cccc3-c4ccccc4CC1c23	235.32362	BZKUYNBAFQJRDM-UHFFFAOYSA-N	InChI=1S/C17H17N/c1-18-10-9-12-6-4-8-15-14-7-3-2-5-13(14)11-16(18)17(12)15/h2-8,16H,9-11H2,1H3	C17H17N	6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline	aporphine				beilstein	192257;	;cas	478-57-9;	;formula	C17H17N
chebi:28826		chebi:5117	chebi:25250		fluoromethane		fluoromethane	Monofluormethan	[H]C([H])([H])F	NBVXSUQYWXRMNV-UHFFFAOYSA-N	34.03292	InChI=1S/CH3F/c1-2/h1H3	Fluormethan	Freon 41	Methyl fluoride	MeF	Methylfluorid	CH3F	Fluoromethane				wikipedia	Fluoromethane;	;beilstein	1730725;	;kegg	C11147;	;gmelin	391;	;formula	CH3F;	;um-bbd_compid	c0354;	;cas	593-53-3;	;patent	DE1131197;	;pmid	16348771;	;reaxys	1730725
chebi:96428				(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		ANXFQERLRQGOSV-ZTNZZFSWSA-N	553.653	InChI=1S/C32H35N5O4/c1-22-17-37(23(2)20-38)32(39)29-13-25(26-14-33-21-34-15-26)16-35-31(29)41-30(22)19-36(3)18-24-9-11-28(12-10-24)40-27-7-5-4-6-8-27/h4-16,21-23,30,38H,17-20H2,1-3H3/t22-,23-,30+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	C32H35N5O4		chebi:35618		lincs	LSM-7807;	;formula	C32H35N5O4
chebi:123226				(3R)-7-phenyl-2-(phenylmethyl)-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one		C1C=CC2[C@@H](N(C(=O)C2C1C3=CC=CC=C3)CC4=CC=CC=C4)C5=CC=C(C=C5)C(F)(F)F	447.493	WYYXBFAZCDHMPY-ILVMPNSOSA-N	InChI=1S/C28H24F3NO/c29-28(30,31)22-16-14-21(15-17-22)26-24-13-7-12-23(20-10-5-2-6-11-20)25(24)27(33)32(26)18-19-8-3-1-4-9-19/h1-11,13-17,23-26H,12,18H2/t23?,24?,25?,26-/m0/s1	C28H24F3NO				lincs	LSM-34668;	;formula	C28H24F3NO
chebi:5440				Glutinosone		C14H20O2	C[C@@H]1[C@@H](O)C(=O)C=C2CC[C@H](C[C@@H]12)C(C)=C	AUWWCTMETLOZSD-HEQLZXTPSA-N	220.308	InChI=1S/C14H20O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h7,9-10,12,14,16H,1,4-6H2,2-3H3/t9-,10+,12-,14+/m0/s1	Glutinosone		chebi:35681		cas	55051-94-0;	;kegg	C09673;	;knapsack	C00003135;	;formula	C14H20O2
chebi:126808				(6S,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CC=CC=N5	NAUONXSUQMPPJH-INNMJMHTSA-N	C28H31N3O3	InChI=1S/C28H31N3O3/c32-19-25-28(22-13-11-21(12-14-22)9-5-8-20-6-1-2-7-20)24-17-30(18-27(34)31(24)25)26(33)16-23-10-3-4-15-29-23/h3-4,10-15,20,24-25,28,32H,1-2,6-8,16-19H2/t24-,25-,28-/m1/s1	457.565				lincs	LSM-38371;	;formula	C28H31N3O3
chebi:28825		chebi:22822	chebi:10344		beta-alanine betaine		C[N+](C)(C)CCC([O-])=O	131.17296	beta-Alanine betaine	beta-Alaninebetaine	InChI=1S/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3	3-(trimethylammonio)propanoate	beta-homobetaine	ACZVSMNFVFBOTM-UHFFFAOYSA-N	C6H13NO2				beilstein	3588285;	;kegg	C08263;	;formula	C6H13NO2;	;cas	6458-06-6;	;reaxys	3588285;	;knapsack	C00001334;	;pmid	16668509	11457974	332162	6818230	12857843
chebi:109723				2-(1,3-dioxo-2-isoindolyl)-N-(3-nitrophenyl)acetamide		325.276	C16H11N3O5	InChI=1S/C16H11N3O5/c20-14(17-10-4-3-5-11(8-10)19(23)24)9-18-15(21)12-6-1-2-7-13(12)16(18)22/h1-8H,9H2,(H,17,20)	C1=CC=C2C(=C1)C(=O)N(C2=O)CC(=O)NC3=CC(=CC=C3)[N+](=O)[O-]	IXLBXRJLVSNXEY-UHFFFAOYSA-N		chebi:82851		lincs	LSM-21151;	;formula	C16H11N3O5
chebi:108122				N-[3-(3,5-dimethyl-1-piperidinyl)propyl]-2-(1-piperidinyl)-1,3-benzothiazole-6-carboxamide		414.609	C23H34N4OS	KDXQGPFMMPTGGP-UHFFFAOYSA-N	InChI=1S/C23H34N4OS/c1-17-13-18(2)16-26(15-17)10-6-9-24-22(28)19-7-8-20-21(14-19)29-23(25-20)27-11-4-3-5-12-27/h7-8,14,17-18H,3-6,9-13,15-16H2,1-2H3,(H,24,28)	CC1CC(CN(C1)CCCNC(=O)C2=CC3=C(C=C2)N=C(S3)N4CCCCC4)C				lincs	LSM-19499;	;formula	C23H34N4OS
chebi:117295				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		InChI=1S/C28H29FN2O7S/c1-36-20-6-3-7-22(12-20)39(34,35)31-19-8-9-25-23(11-19)24-13-21(37-26(16-32)28(24)38-25)14-27(33)30-15-17-4-2-5-18(29)10-17/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24-,26-,28+/m1/s1	556.605	C28H29FN2O7S	GERXZWRQFCUSQI-XILASOBOSA-N	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC(=CC=C5)F		chebi:35358		lincs	LSM-28744;	;formula	C28H29FN2O7S
chebi:67495				4,6,3',4'-tetramethoxyaurone		COc1cc2O\\C(=C/c3ccc(OC)c(OC)c3)C(=O)c2c(OC)c1	(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3(2H)-one	C19H18O6	342.34260	CVKDSGICIOMAGA-IUXPMGMMSA-N	InChI=1S/C19H18O6/c1-21-12-9-15(24-4)18-16(10-12)25-17(19(18)20)8-11-5-6-13(22-2)14(7-11)23-3/h5-10H,1-4H3/b17-8-	Aureusidin tetramethyl ether		chebi:85967		reaxys	46631;	;formula	C19H18O6;	;pmid	21504148
chebi:102040				LSM-13400		XYLRKRISJMFHFX-ZGFYZEPBSA-N	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20+,21+,22+/m1/s1	C25H35N3O6	C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC	473.563		chebi:24995		lincs	LSM-13400;	;formula	C25H35N3O6
chebi:98175				2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid		InChI=1S/C16H21NO5/c1-17(2)9-3-4-13-11(5-9)12-6-10(7-15(19)20)21-14(8-18)16(12)22-13/h3-5,10,12,14,16,18H,6-8H2,1-2H3,(H,19,20)/t10-,12-,14+,16+/m1/s1	MUGALHVVQCOZES-ILHHOCCXSA-N	C16H21NO5	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)O	307.342				lincs	LSM-9554;	;formula	C16H21NO5
chebi:41779				(\{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino\}methyl)boronic acid		({[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}methyl)boronic acid	[(2-AMINO-ALPHA-METHOXYIMINO-4-THIAZOLYLACETYL)AMINO]METHYLBORONIC ACID	C7H11BN4O4S	258.06380		chebi:29347	chebi:38269		pdbechem	CXB;	;formula	C7H11BN4O4S
chebi:62821				[4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNS6OS-(1->]n		(C12H19NO16)n	[4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS6OS-(1->]n		chebi:35722		pmid	16860191;	;formula	(C12H19NO16)n
chebi:17605		chebi:11538	chebi:19497	chebi:1037		2-formylbenzoic acid		o-Formylbenzoic acid	150.13144	[H]C(=O)c1ccccc1C(O)=O	2-Formylbenzoic acid	2-formylbenzoic acid	DYNFCHNNOHNJFG-UHFFFAOYSA-N	InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)	o-formylbenzoic acid	Phthalaldehydic acid	2-Carboxybenzaldehyde	C8H6O3		chebi:26643	chebi:22698		um-bbd_compid	c0448;	;kegg	C03057;	;formula	C8H6O3;	;cas	119-67-5;	;reaxys	742381;	;pmid	24862007	12604212	12123834
chebi:68713				globosuxanthone B		rel-methyl (1R,2R,3S)-1,2,8-trihydroxy-3-methoxy-9-oxo-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate	C16H16O8	DKCFLWCWQILBFZ-DRZCJDIDSA-N	336.29340	CO[C@H]1Cc2oc3cccc(O)c3c(=O)c2[C@@](O)([C@@H]1O)C(=O)OC	1R*,2R*,8-trihydroxy-3S*-methoxy-1,2,3,4-tetrahydroxanthenone-1-carboxylic acid ester	InChI=1S/C16H16O8/c1-22-10-6-9-12(16(21,14(10)19)15(20)23-2)13(18)11-7(17)4-3-5-8(11)24-9/h3-5,10,14,17,19,21H,6H2,1-2H3/t10-,14+,16+/m0/s1		chebi:51149	chebi:25248	chebi:25698		pmid	16904330;	;formula	C16H16O8;	;reaxys	10589697
chebi:74279				(R)-3-hydroxyoctanoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxyoctanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	905.69800	(R)-3-hydroxyoctanoyl-coenzyme A(4-)	(3R)-hydroxyoctanoyl-CoA	ATVGTMKWKDUCMS-JWBYWSJJSA-J	CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(R)-3-hydroxyoctanoyl-CoA	C29H46N7O18P3S	InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,18-,22-,23-,24+,28-/m1/s1		chebi:57319	chebi:86040	chebi:65102		metacyc	CPD-14916;	;formula	C29H46N7O18P3S
chebi:74687				N-acetylethanolamine		C4H9NO2	InChI=1S/C4H9NO2/c1-4(7)5-2-3-6/h6H,2-3H2,1H3,(H,5,7)	PVCJKHHOXFKFRP-UHFFFAOYSA-N	103.11980	CC(=O)NCCO	N-(2-hydroxyethyl)acetamide		chebi:23981	chebi:29347	chebi:22160		cas	142-26-7;	;patent	CN101525301;	;reaxys	1811708;	;formula	C4H9NO2
chebi:120153				1-(2-fluorophenyl)-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]urea		InChI=1S/C20H28FN3O4/c21-15-6-2-3-7-16(15)22-20(27)23-17-9-8-14(28-18(17)13-25)12-19(26)24-10-4-1-5-11-24/h2-3,6-7,14,17-18,25H,1,4-5,8-13H2,(H2,22,23,27)/t14-,17-,18-/m1/s1	C20H28FN3O4	C1CCN(CC1)C(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3F	QWOFJLPZBFRYTI-ZTFGCOKTSA-N	393.453				lincs	LSM-31596;	;formula	C20H28FN3O4
chebi:121791				6-(3,4-dimethoxyphenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylic acid ethyl ester		CCOC(=O)C1=C(C2=C(N1)CC(CC2=O)C3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4	C25H25NO5	AJFINBIBIHGQFB-UHFFFAOYSA-N	419.471	InChI=1S/C25H25NO5/c1-4-31-25(28)24-22(15-8-6-5-7-9-15)23-18(26-24)12-17(13-19(23)27)16-10-11-20(29-2)21(14-16)30-3/h5-11,14,17,26H,4,12-13H2,1-3H3				lincs	LSM-33234;	;formula	C25H25NO5
chebi:71481				(8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA(4-)		(8Z,11Z,14Z)-3-oxoeicosa-8,11,14-trienoyl-coenzyme A(4-)	DJFXNRBQUUFIOS-DDQUOPDJSA-J	(8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-coenzyme A(4-)	CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4-7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1	C41H62N7O18P3S	1065.95300	(8Z,11Z,14Z)-3-oxoeicosa-8,11,14-trienoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(8Z,11Z,14Z)-3-oxoeicosatrienoyl-CoA		chebi:57347		formula	C41H62N7O18P3S
chebi:80091				DIBOA-glucoside		C14H17NO9	InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2/t8-,9-,10+,11-,13+,14?/m1/s1	OC[C@H]1O[C@@H](OC2Oc3ccccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O	2,4-Dihydroxy-1,4-benzoxazin-3-one glucoside	343.28610	OUSLYTBGQGKTME-BJPDSMLBSA-N				kegg	C15772;	;formula	C14H17NO9
chebi:130056				N-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		C32H46FN3O6S	619.790	InChI=1S/C32H46FN3O6S/c1-22-18-36(23(2)21-37)32(38)29-17-27(34-43(39,40)28-13-10-26(33)11-14-28)12-15-30(29)42-24(3)7-5-6-16-41-31(22)20-35(4)19-25-8-9-25/h10-15,17,22-25,31,34,37H,5-9,16,18-21H2,1-4H3/t22-,23+,24-,31+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4CC4	RTHCXGNRZPZERE-WDCHQWTNSA-N		chebi:24995		lincs	LSM-41607;	;formula	C32H46FN3O6S
chebi:68132				4beta-[(beta-D-glucopyranosyl)hydroxy]-pinoresinol		COc1cc(ccc1O)[C@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CO[C@H]2c1ccc(O)c(OC)c1	AUBYZINWDYPNHW-WGUDKIRSSA-N	C26H32O12	536.52510	InChI=1S/C26H32O12/c1-33-16-7-11(3-5-14(16)28)23-13-10-35-24(12-4-6-15(29)17(8-12)34-2)19(13)25(37-23)38-26-22(32)21(31)20(30)18(9-27)36-26/h3-8,13,18-32H,9-10H2,1-2H3/t13-,18+,19-,20+,21-,22+,23+,24-,25+,26-/m0/s1	(1R,3S,3aR,6R,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl beta-D-glucopyranoside		chebi:25235	chebi:22798		pmid	21650157;	;formula	C26H32O12;	;reaxys	23435551
chebi:129603				3-[4-[(2S,3S)-6-acetyl-2-(hydroxymethyl)-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-3-yl]phenyl]benzonitrile		C24H24F3N3O2	CC(=O)N1CC2(C1)[C@H]([C@H](N2CCC(F)(F)F)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N	InChI=1S/C24H24F3N3O2/c1-16(32)29-14-23(15-29)22(21(13-31)30(23)10-9-24(25,26)27)19-7-5-18(6-8-19)20-4-2-3-17(11-20)12-28/h2-8,11,21-22,31H,9-10,13-15H2,1H3/t21-,22+/m1/s1	443.462	QZFUSVJIMZSOPS-YADHBBJMSA-N		chebi:18379		lincs	LSM-41154;	;formula	C24H24F3N3O2
chebi:120693				2-[2-[2-[[5-(4-chloro-3-nitrophenyl)-2-furanyl]methylidene]hydrazinyl]-4-oxo-5-thiazolyl]acetic acid		FMMVOQOHIRLJRS-UHFFFAOYSA-N	422.801	C16H11ClN4O6S	InChI=1S/C16H11ClN4O6S/c17-10-3-1-8(5-11(10)21(25)26)12-4-2-9(27-12)7-18-20-16-19-15(24)13(28-16)6-14(22)23/h1-5,7,13H,6H2,(H,22,23)(H,19,20,24)	C1=CC(=C(C=C1C2=CC=C(O2)C=NNC3=NC(=O)C(S3)CC(=O)O)[N+](=O)[O-])Cl				lincs	LSM-32135;	;formula	C16H11ClN4O6S
chebi:135538				propyphenazone		PXWLVJLKJGVOKE-UHFFFAOYSA-N	CC(C)c1c(C)n(C)n(-c2ccccc2)c1=O	1-Phenyl-2,3-dimethyl-4-isopropylpyrazol-5-one	4-Isopropylantipyrine	propifenazona	InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3	230.30550	propyphenazonum	1,5-dimethyl-2-phenyl-4-(propan-2-yl)-1,2-dihydro-3H-pyrazol-3-one	1-Phenyl-2,3-dimethyl-4-isopropyl-3-pyrazolin-5-one	4-Isopropyl-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one	propyphenazone	C14H18N2O	Isopropylphenazone	Isopropylantipyrine				wikipedia	Propyphenazone;	;cas	479-92-5;	;kegg	D01380;	;formula	C14H18N2O;	;beilstein	204533;	;pmid	21684706	3425858	12097837	25221653	23277879	26319751;	;reaxys	204533
chebi:133103				(3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate		InChI=1S/C19H32O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h12-17,20H,3-11H2,1-2H3,(H,21,22,23)/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1	C19H32O5S	5alpha-androstane-3alpha,17beta-diol 17-monosulfate	372.521	3alpha-hydroxy-5alpha-androstan-17beta-yl hydrogen sulfate	Androstane-3,17-diol 17-sulfate	C1[C@@]2([C@@]([C@@]3([C@](C[C@H](O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS(O)(=O)=O)C)[H])[H]	KWYNDVHEQWYGIL-KHOSGYARSA-N		chebi:36835	chebi:131647		cas	24869-99-6;	;reaxys	21955171;	;formula	C19H32O5S
chebi:31053				11alpha-Hydroxygalanthamine		C17H21NO4	303.354	11alpha-Hydroxygalanthamine	InChI=1S/C17H21NO4/c1-18-8-10-3-4-12(21-2)16-15(10)17(13(20)9-18)6-5-11(19)7-14(17)22-16/h3-6,11,13-14,19-20H,7-9H2,1-2H3/t11-,13-,14-,17-/m1/s1	YLFKDWVECRVHGB-LSCFUAHRSA-N	COc1ccc2CN(C)C[C@@H](O)[C@]34C=C[C@@H](O)C[C@H]3Oc1c24				kegg	C12172;	;formula	C17H21NO4
chebi:84383				chondramide D		(4R,7R,10S,13S,15E,17R,18R)-7-[(2-chloro-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone	InChI=1S/C35H43ClN4O6/c1-19-15-20(2)23(5)46-31(42)18-29(24-11-13-25(41)14-12-24)39-34(44)30(17-27-26-9-7-8-10-28(26)38-32(27)36)40(6)35(45)22(4)37-33(43)21(3)16-19/h7-15,20-23,29-30,38,41H,16-18H2,1-6H3,(H,37,43)(H,39,44)/b19-15+/t20-,21+,22+,23-,29-,30-/m1/s1	651.19200	C[C@H]1OC(=O)C[C@@H](NC(=O)[C@@H](Cc2c(Cl)[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\\C(C)=C\\[C@H]1C)c1ccc(O)cc1	IWARTZQXZZVCBY-AJVIBBBTSA-N	C35H43ClN4O6		chebi:84384		pmid	8557566;	;formula	C35H43ClN4O6;	;reaxys	7404326
chebi:121332				N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]cyclopropanecarboxamide		HLWFZOLBOOZRFS-UHFFFAOYSA-N	InChI=1S/C16H18N2O3/c1-21-13-5-4-11-8-12(16(20)18-14(11)9-13)6-7-17-15(19)10-2-3-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,17,19)(H,18,20)	286.326	COC1=CC2=C(C=C1)C=C(C(=O)N2)CCNC(=O)C3CC3	C16H18N2O3				lincs	LSM-32775;	;formula	C16H18N2O3
chebi:78327				pseudobaptigenin(1-)		InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2/p-1	C16H9O5	pseudobaptigenin	KNJNBKINYHZUGC-UHFFFAOYSA-M	3-(1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-olate	[O-]c1ccc2c(c1)occ(-c1ccc3OCOc3c1)c2=O	281.24020				formula	C16H9O5
chebi:108814				N-(2-aminophenyl)-4-[[[(2R,3S)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		559.700	C32H41N5O4	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@@H](C)CO	SREUWAAPQJIJAQ-SYZUXVNWSA-N	InChI=1S/C32H41N5O4/c1-21-17-37(22(2)20-38)32(40)25-9-8-12-28(35(3)4)30(25)41-29(21)19-36(5)18-23-13-15-24(16-14-23)31(39)34-27-11-7-6-10-26(27)33/h6-16,21-22,29,38H,17-20,33H2,1-5H3,(H,34,39)/t21-,22-,29-/m0/s1		chebi:22702		lincs	LSM-20213;	;formula	C32H41N5O4
chebi:15676		chebi:22354	chebi:2594	chebi:13761		allantoin		5-Ureidohydantoin	2,5-Dioxo-4-imidazolidinyl-urea	4-ureido-2,5-imidazolidinedione	InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)	POJWUDADGALRAB-UHFFFAOYSA-N	C4H6N4O3	NC(=O)NC1NC(=O)NC1=O	N-(2,5-dioxoimidazolidin-4-yl)urea	Allantoin	N-(2,5-Dioxo-4-imidazolidinyl)urea	158.11560	5-Ureido-2,4-imidazolidindione	(2,5-Dioxo-4-imidazolidinyl)urea	allantoin	Glyoxyldiureide				wikipedia	Allantoin;	;metacyc	ALLANTOIN;	;lincs	LSM-5190;	;kegg	D00121	C01551;	;hmdb	HMDB00462;	;formula	C4H6N4O3;	;cas	97-59-6;	;patent	US2158098;	;pmid	11157020	14619112	17190852;	;knapsack	C00007468;	;reaxys	83514
chebi:107665				2-(2-methyl-4-oxo-3-pyranyl)acetaldehyde		OJRUCLKIAXLMBK-UHFFFAOYSA-N	C8H8O3	CC1=C(C(=O)C=CO1)CC=O	InChI=1S/C8H8O3/c1-6-7(2-4-9)8(10)3-5-11-6/h3-5H,2H2,1H3	152.148		chebi:17478	chebi:131906		lincs	LSM-19044;	;formula	C8H8O3
chebi:50884				aluminium nitride		PIGFYZPCRLYGLF-UHFFFAOYSA-N	N#[Al]	40.98828	aluminum nitride	AlN	InChI=1S/Al.N				cas	24304-00-5;	;gmelin	13611;	;formula	AlN
chebi:33503				francide		223.00000	francide	francide(1-)	Fr(-)	InChI=1S/Fr/q-1	[Fr-]	IZUSFFYFNBTCET-UHFFFAOYSA-N	francide(-I)	Fr				formula	Fr
chebi:82214				Ethidimuron		KCOCSOWTADCKOL-UHFFFAOYSA-N	264.32500	CCS(=O)(=O)c1nnc(s1)N(C)C(=O)NC	C7H12N4O3S2	InChI=1S/C7H12N4O3S2/c1-4-16(13,14)7-10-9-6(15-7)11(3)5(12)8-2/h4H2,1-3H3,(H,8,12)				cas	30043-49-3;	;kegg	C19092;	;formula	C7H12N4O3S2
chebi:32771				3-fluorotyrosine		2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid	199.17904	InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)	VIIAUOZUUGXERI-UHFFFAOYSA-N	C9H10FNO3	3-fluorotyrosine	NC(Cc1ccc(O)c(F)c1)C(O)=O		chebi:24068	chebi:83925		beilstein	2115333	3204804;	;cas	403-90-7;	;formula	C9H10FNO3
chebi:74				(S)-anabasine		(-)-Anabasine	MTXSIJUGVMTTMU-JTQLQIEISA-N	162.23164	3-[(2S)-piperidin-2-yl]pyridine	[H][C@]1(CCCCN1)c1cccnc1	Anabasine	Neonicotine	InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1	S-(-)-Anabasine	C10H14N2		chebi:28986		cas	494-52-0;	;lincs	LSM-15372;	;kegg	C11357;	;formula	C10H14N2;	;beilstein	82637;	;pmid	25013964;	;knapsack	C00002015;	;reaxys	82637
chebi:2303		chebi:420481		8-(1,1-dimethylallyl)galangin		InChI=1S/C20H18O5/c1-4-20(2,3)15-13(22)10-12(21)14-16(23)17(24)18(25-19(14)15)11-8-6-5-7-9-11/h4-10,21-22,24H,1H2,2-3H3	3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)-2-phenyl-4H-chromen-4-one	C20H18O5	VEXSVXVQCSMKRX-UHFFFAOYSA-N	8-(1,1-DMA)galangin	8-(1,1-Dimethylallyl)galangin	338.35390	8-(1,1-Dimethyl-allyl)-3,5,7-trihydroxy-2-phenyl-chromen-4-one	CC(C)(C=C)c1c(O)cc(O)c2c1oc(-c1ccccc1)c(O)c2=O		chebi:28802		kegg	C11581;	;formula	338.35390	C20H18O5;	;lipid_maps_instance	LMPK12111641;	;beilstein	3566030;	;reaxys	3566030;	;knapsack	C00004990
chebi:75961				1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine(1-)		InChI=1S/C46H89NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(50)45(53)47-38(39(49)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2)37-57-46-43(52)44(59-60(54,55)56)42(51)41(36-48)58-46/h32,34,38-44,46,48-52H,3-31,33,35-37H2,1-2H3,(H,47,53)(H,54,55,56)/p-1/b34-32+/t38-,39+,40+,41+,42-,43+,44-,46+/m0/s1	(2S,3R,4E)-3-hydroxy-2-{[(2R)-2-hydroxydocosanoyl]amino}octadec-4-en-1-yl 3-O-sulfonato-beta-D-galactopyranoside	1-(3-O-sulfo-beta-D-galactosyl)-N-(2R)-2-hydroxy-docosanoylsphingosine	879.25500	SONRUZAYRBQUDC-MXFRPCGWSA-M	2-hydroxydocosanoylgalactosylceramide sulfate(1-)	CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	C46H88NO12S	2-hydroxydocosanoyl sulfatide(1-)		chebi:75956		formula	C46H88NO12S
chebi:109623				2-[[2,2,2-trichloro-1-[(2-methyl-1-oxopropyl)amino]ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid ethyl ester		InChI=1S/C16H21Cl3N2O3S/c1-4-24-14(23)11-9-6-5-7-10(9)25-13(11)21-15(16(17,18)19)20-12(22)8(2)3/h8,15,21H,4-7H2,1-3H3,(H,20,22)	CCOC(=O)C1=C(SC2=C1CCC2)NC(C(Cl)(Cl)Cl)NC(=O)C(C)C	427.775	LUVINOPLWTUFRM-UHFFFAOYSA-N	C16H21Cl3N2O3S		chebi:48436		lincs	LSM-21051;	;formula	C16H21Cl3N2O3S
chebi:94792				(8R,9S,13S,14R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol		C20H24O2	InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18-,19+,20+/m1/s1	296.404	BFPYWIDHMRZLRN-UEDWAMCQSA-N	C[C@]12CC[C@H]3[C@H]([C@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O				lincs	LSM-5945;	;formula	C20H24O2
chebi:75933				4-O-(beta-L-Araf)-cis-L-Hyp		(4S)-4-(beta-L-arabinofuranosyloxy)-L-proline	C10H17NO7	InChI=1S/C10H17NO7/c12-3-6-7(13)8(14)10(18-6)17-4-1-5(9(15)16)11-2-4/h4-8,10-14H,1-3H2,(H,15,16)/t4-,5-,6-,7-,8+,10-/m0/s1	ABCIYWCIWZHVKW-BFZMHJHUSA-N	OC[C@@H]1O[C@H](O[C@@H]2CN[C@@H](C2)C(O)=O)[C@H](O)[C@H]1O	263.24450		chebi:83822	chebi:21993		pmid	21149454;	;formula	C10H17NO7
chebi:38436				muconic semialdehyde				chebi:26643		
chebi:59667				colistimethate B(5-)		InChI=1S/C57H108N16O28S5/c1-32(2)11-9-10-12-45(76)64-37(13-19-58-27-102(87,88)89)52(81)73-47(36(8)75)57(86)69-40(16-22-61-30-105(96,97)98)49(78)67-42-18-24-63-56(85)46(35(7)74)72-53(82)41(17-23-62-31-106(99,100)101)66-48(77)38(14-20-59-28-103(90,91)92)68-54(83)43(25-33(3)4)71-55(84)44(26-34(5)6)70-51(80)39(65-50(42)79)15-21-60-29-104(93,94)95/h32-44,46-47,58-62,74-75H,9-31H2,1-8H3,(H,63,85)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,83)(H,69,86)(H,70,80)(H,71,84)(H,72,82)(H,73,81)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)/p-5/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+/m1/s1	C57H103N16O28S5	polymyxin E2 methanesulfonate(5-)	1620.84300	{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-[(6-methylheptanoyl)amino]-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate	colistin B methanesulfonate(5-)	polymyxin E2 methanesulfonate penta-anion	colistimethate B penta-anion	CC(C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O	DFSJNVZGJOIDRT-BJISPZADSA-I		chebi:33554		formula	C57H103N16O28S5
chebi:71879				phosphatidylethanolamine O-44:4 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	838.2310	phosphatidylethanolamine(O-44:4)	C49H92NO7P	PE O-44:4	PE(O-44:4)		chebi:68488		formula	C49H92NO7P
chebi:101106				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C19H26N2O6S	InChI=1S/C19H26N2O6S/c1-28(24,25)21-12-4-5-16-14(6-12)15-7-13(26-17(10-22)19(15)27-16)8-18(23)20-9-11-2-3-11/h4-6,11,13,15,17,19,21-22H,2-3,7-10H2,1H3,(H,20,23)/t13-,15+,17-,19-/m0/s1	410.486	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4CC4	YSCGDHRCRJHNHR-PZFZOXMESA-N		chebi:35358		lincs	LSM-12475;	;formula	C19H26N2O6S
chebi:111710				3-cyclohexyl-1-[[(2R,3S)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	C29H39FN4O6S	InChI=1S/C29H39FN4O6S/c1-19-16-34(20(2)18-35)28(36)24-10-7-11-25(32-41(38,39)23-14-12-21(30)13-15-23)27(24)40-26(19)17-33(3)29(37)31-22-8-5-4-6-9-22/h7,10-15,19-20,22,26,32,35H,4-6,8-9,16-18H2,1-3H3,(H,31,37)/t19-,20+,26-/m0/s1	PZASEUVCJBPSCE-UNVFRBQDSA-N	590.709		chebi:35358		lincs	LSM-23124;	;formula	C29H39FN4O6S
chebi:6763				merbromin		merbrominum	C20H8Br2HgNa2O6	750.660	C20H8Br2HgO6.2Na	Disodium 2',7'-dibromo-4'-(hydroxymercury)fluorescein	C1=C(C(C=C2C1=C(C3=C(O2)C(=C(C(=C3)Br)[O-])[Hg]O)C4=CC=CC=C4C([O-])=O)=O)Br.[Na+].[Na+]	merbromina	disodium [2,7-dibromo-9-(2-carboxylatophenyl)-6-oxido-3-oxo-3H-xanthen-5-yl](hydroxy)mercury	SQFDQLBYJKFDDO-UHFFFAOYSA-K	Mercurochrome	merbromine	InChI=1S/C20H9Br2O5.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;;;/h1-7,24H,(H,25,26);;;;1H2/q;3*+1;/p-3	2,7-Dibromo-4-hydroxymercurifluoresceine disodium salt				wikipedia	Merbromin;	;kegg	D00861;	;formula	C20H8Br2HgO6.2Na	C20H8Br2HgNa2O6;	;cas	129-16-8;	;pmid	12974562	1692875	18061533	88168	26177225	6177466	11141371	4433132	4971331;	;reaxys	9979863
chebi:97581				N-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide		525.598	C27H35N5O6	KFDLRFOLOVMTJG-BPUDTRNYSA-N	InChI=1S/C27H35N5O6/c1-16-21(14-31(2)30-16)29-25(33)13-19-5-6-22-24(38-19)15-37-23-7-4-18(12-20(23)27(35)32(22)3)28-26(34)17-8-10-36-11-9-17/h4,7,12,14,17,19,22,24H,5-6,8-11,13,15H2,1-3H3,(H,28,34)(H,29,33)/t19-,22+,24+/m0/s1	CC1=NN(C=C1NC(=O)C[C@@H]2CC[C@@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5CCOCC5)C(=O)N3C)C				lincs	LSM-8960;	;formula	C27H35N5O6
chebi:5715				Hibiscoquinone A		CC(C)c1cc(O)c(C=O)c2C(=O)C(=O)C(C)=Cc12	258.270	RYRSAPYRKZIJNE-UHFFFAOYSA-N	C15H14O4	InChI=1S/C15H14O4/c1-7(2)9-5-12(17)11(6-16)13-10(9)4-8(3)14(18)15(13)19/h4-7,17H,1-3H3	Hibiscoquinone A		chebi:17478	chebi:132156		cas	74635-96-4;	;kegg	C10352;	;knapsack	C00002827;	;formula	C15H14O4
chebi:70021				(S)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one		(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-1-benzopyran-4-one	InChI=1S/C21H22O5/c1-12(2)4-9-15-16(22)10-17(23)20-18(24)11-19(26-21(15)20)13-5-7-14(25-3)8-6-13/h4-8,10,19,22-23H,9,11H2,1-3H3/t19-/m0/s1	CTFJUDTWKJHYNX-IBGZPJMESA-N	C21H22O5	COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)c(CC=C(C)C)c2O1	354.39640	4'-O-methyl-8-prenylnaringenin	(2S)-5,7-dihydroxy-4'-methoxy-8-prenylflavanone		chebi:38749	chebi:38738		reaxys	9353342;	;formula	C21H22O5;	;pmid	21275386
chebi:37808		chebi:44430	chebi:25462	chebi:22945		butane		N-BUTANE	CCCC	n-butane	InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3	58.12220	butane	R-600	n-Butan	C4H10	IJDNQMDRQITEOD-UHFFFAOYSA-N	E943a	E-943a	E 943a	n-C4H10		chebi:18310		wikipedia	Butane;	;beilstein	969129;	;pdbechem	NBU;	;formula	58.12220	C4H10;	;gmelin	1148;	;cas	106-97-8;	;pmid	24179026;	;reaxys	969129
chebi:98253				LSM-9632		ZZGFZYXZJHIJMZ-KAKDDGLXSA-N	InChI=1S/C27H33N3O5/c1-34-23-5-3-2-4-18(23)19-8-9-21-25-24(27(33)28-10-12-35-13-11-28)20(16-31)22(15-30(21)26(19)32)29(25)14-17-6-7-17/h2-5,8-9,17,20,22,24-25,31H,6-7,10-16H2,1H3/t20-,22-,24+,25+/m1/s1	COC1=CC=CC=C1C2=CC=C3[C@H]4[C@H]([C@@H]([C@H](N4CC5CC5)CN3C2=O)CO)C(=O)N6CCOCC6	C27H33N3O5	479.569				lincs	LSM-9632;	;formula	C27H33N3O5
chebi:123924				N-[(3R,9S,10S)-9-[[benzoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		IDICBOGPMQOFGC-KYFCECMNSA-N	C35H44N4O6	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4	InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26+,32+/m0/s1	616.748		chebi:24995		lincs	LSM-35366;	;formula	C35H44N4O6
chebi:65380				albizoside B		21-O-{(2E,6S)-2-hydroxymethyl-6-methyl-6-O-{4-O-(2'E,6'S)-2',6'-dimethyl-6'-O-[2'-O-(2''E,6''S)-2''-hydroxymethyl-6''-methyl-6''-O-beta-D-quinovopyranosyl-2'',7''-octadienoyl-beta-D-quinovopyranosyl]-2',7'-octadienoyl-beta-D-quinovopyranosyl}-2,7-octadienoyl}-3-O-{beta-D-xylopyranosyl-(1->2)-beta-D-fucopyranosyl-(1->6)-[beta-D-glucopyranosyl(1->2)]-beta-D-glucopyranosyl} acacic acid 28-O-beta-D-glucopyranosyl-(1->3)-[alpha-L-arabinofuranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl ester	2662.84640	C124H196O61	[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@]([H])(C[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@]([H])(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)OC(=O)C(\\CO)=C\\CC[C@](C)(O[C@]3([H])O[C@H](C)[C@@H](OC(=O)C(\\C)=C\\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4OC(=O)C(\\CO)=C\\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)C=C)C=C)[C@H](O)[C@H]3O)C=C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	InChI=1S/C124H196O61/c1-20-118(14,183-109-91(154)79(142)70(133)50(5)163-109)35-25-28-56(42-126)103(159)176-100-83(146)72(135)52(7)165-114(100)185-120(16,22-3)33-23-26-49(4)101(157)175-94-53(8)167-110(92(155)86(94)149)184-119(15,21-2)34-24-27-55(41-125)102(158)173-69-40-124(115(160)182-113-99(84(147)76(139)62(45-129)171-113)181-108-93(156)96(178-106-89(152)80(143)74(137)60(43-127)168-106)95(54(9)166-108)177-105-88(151)77(140)63(46-130)170-105)58(38-116(69,10)11)57-29-30-66-121(17)36-32-68(117(12,13)65(121)31-37-122(66,18)123(57,19)39-67(124)132)174-112-98(180-107-90(153)81(144)75(138)61(44-128)169-107)85(148)78(141)64(172-112)48-162-111-97(82(145)71(134)51(6)164-111)179-104-87(150)73(136)59(131)47-161-104/h20-22,26-29,50-54,58-100,104-114,125-156H,1-3,23-25,30-48H2,4-19H3/b49-26+,55-27+,56-28+/t50-,51-,52-,53-,54+,58+,59-,60-,61-,62-,63+,64-,65+,66-,67-,68+,69+,70-,71+,72-,73+,74-,75-,76-,77+,78-,79+,80+,81+,82+,83+,84+,85+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96+,97-,98-,99-,100-,104+,105+,106+,107+,108+,109+,110+,111-,112+,113+,114+,118-,119-,120-,121+,122-,123-,124-/m1/s1	JOEVSZGZFHWRGR-KTPAMDGSSA-N	alpha-L-arabinofuranosyl-(1->4)-[beta-D-glucopyranosyl-(1->3)]-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(3beta,16alpha,21beta)-21-{[(2E,6S)-6-({6-deoxy-4-O-[(2E,6S)-6-({6-deoxy-2-O-[(2E,6S)-6-[(6-deoxy-beta-D-glucopyranosyl)oxy]-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]-beta-D-glucopyranosyl}oxy)-2,6-dimethylocta-2,7-dienoyl]-beta-D-glucopyranosyl}oxy)-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-3-{[beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-6-deoxy-beta-D-galactopyranosyl-(1->6)]-beta-D-glucopyranosyl]oxy}-16-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose				pmid	19256478;	;formula	C124H196O61;	;reaxys	19854332
chebi:6048				isoprothiolane sulfoxide		2-[1,3-dioxo-1,3-bis(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-1-ium-1-olate	ZFQQZUBSEINSSR-UHFFFAOYSA-N	Isoprothiolane sulfoxide	CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1=O	di(propan-2-yl) (1-oxo-1lambda(4),3-dithiolan-2-ylidene)propanedioate	bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioate 5-oxide	Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) ester, 5-oxide	306.40032	diisopropyl (1-oxido-1,3-dithiolan-2-ylidene)malonate	InChI=1S/C12H18O5S2/c1-7(2)16-10(13)9(11(14)17-8(3)4)12-18-5-6-19(12)15/h7-8H,5-6H2,1-4H3	C12H18O5S2				cas	52303-69-2;	;beilstein	4321780;	;kegg	C11112;	;formula	C12H18O5S2
chebi:5587				sulfurothioic S-acid		H2O3S2	H2S2O3	hydroxidodioxidosulfanidosulfur	InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)	[SO2(OH)(SH)]	DHCDFWKWKRSZHF-UHFFFAOYSA-N	thiosulfuric acid	sulfurothioic S-acid	114.14608	[H]OS(=O)(=O)S[H]		chebi:33540		pdbechem	THJ;	;kegg	C05529;	;gmelin	184563;	;formula	H2O3S2
chebi:94347				(4R)-4-[[(2S)-2-[[[2-(1-amino-2-methylbutyl)-4,5-dihydrothiazol-4-yl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-12-(phenylmethyl)-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid		C66H103N17O16S	InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35?,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48?,52?,53-,54-/m0/s1	1422.697	CLKOFPXJLQSYAH-RNHDWVCBSA-N	CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCCCC[C@@H](C(=O)N[C@@H](C(=O)N1)CCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C2CSC(=N2)C(C(C)CC)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4		chebi:15841		lincs	LSM-5003;	;formula	C66H103N17O16S
chebi:36767				cyclopentadienide		cyclopentadienide anion	C5H5	c1cc[cH-]c1	SINKOGOPEQSHQD-UHFFFAOYSA-N	InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H/q-1	Cp(-)	(C5H5)(-)	cyclopenta-2,4-dienide	65.09320	cyclopentadienide				beilstein	3587332;	;cas	12127-83-2;	;gmelin	81759;	;formula	C5H5
chebi:75733				(R,R)-tramadol hydrochloride		[(1R,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanaminium chloride	InChI=1S/C16H25NO2.ClH/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3;/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3;1H/t14-,16+;/m1./s1	PPKXEPBICJTCRU-XMZRARIVSA-N	(+)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol hydrochloride	299.83600	Cl.COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(C)C	(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol hydrochloride	(+)-tramadol hydrochloride	C16H26ClNO2				cas	53611-16-8;	;reaxys	6164343;	;formula	C16H26ClNO2
chebi:112068				3-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C26H35N3O5	InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-13-20(27-25(30)19-8-7-9-21(12-19)32-5)10-11-22(23)26(31)29(4)15-24(17)33-6/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18-,24-/m1/s1	VOXXDJJXVVGJRQ-QZTZHPFYSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C	469.574		chebi:24995		lincs	LSM-23481;	;formula	C26H35N3O5
chebi:114590				3-(4-ethoxyphenyl)-1-[2-(4-morpholinyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea		InChI=1S/C27H32N4O5S/c1-2-34-22-5-3-21(4-6-22)28-27(37)31(8-7-30-9-11-33-12-10-30)18-20-15-19-16-24-25(36-14-13-35-24)17-23(19)29-26(20)32/h3-6,15-17H,2,7-14,18H2,1H3,(H,28,37)(H,29,32)	TWBOIEJZLRDSDV-UHFFFAOYSA-N	CCOC1=CC=C(C=C1)NC(=S)N(CCN2CCOCC2)CC3=CC4=CC5=C(C=C4NC3=O)OCCO5	C27H32N4O5S	524.634				lincs	LSM-26052;	;formula	C27H32N4O5S
chebi:110156				(2S,3R)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		XTWZIVUPDNYJMX-PBDKAQRYSA-N	C29H31FN4O3	502.581	InChI=1S/C29H31FN4O3/c1-20-16-34(21(2)19-35)29(36)26-13-24(7-6-22-5-4-12-31-14-22)15-32-28(26)37-27(20)18-33(3)17-23-8-10-25(30)11-9-23/h4-5,8-15,20-21,27,35H,16-19H2,1-3H3/t20-,21+,27-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)F)[C@@H](C)CO				lincs	LSM-21583;	;formula	C29H31FN4O3
chebi:31842				mexazolam		363.23732	InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)	C18H16Cl2N2O2	CC1COC2(N1CC(=O)Nc1ccc(Cl)cc21)c1ccccc1Cl	ANUCDXCTICZJRH-UHFFFAOYSA-N				cas	31868-18-5;	;kegg	D01316;	;formula	C18H16Cl2N2O2
chebi:131055				[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-(3-pyridinyl)methanone		COC1=CC=CC=C1C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5=CN=CC=C5	KAWIPUFCWVTOPB-RGSZASNESA-N	C28H31N3O3	InChI=1S/C28H31N3O3/c1-34-26-9-3-2-8-23(26)20-10-12-21(13-11-20)27-24-18-30(28(33)22-7-6-14-29-17-22)15-4-5-16-31(24)25(27)19-32/h2-3,6-14,17,24-25,27,32H,4-5,15-16,18-19H2,1H3/t24-,25-,27-/m1/s1	457.565				lincs	LSM-42603;	;formula	C28H31N3O3
chebi:132574				mono(6-carboxy-2-methylheptyl) phthalate		JJZDVFQRUJRRSA-UHFFFAOYSA-N	InChI=1S/C17H22O6/c1-11(6-5-7-12(2)15(18)19)10-23-17(22)14-9-4-3-8-13(14)16(20)21/h3-4,8-9,11-12H,5-7,10H2,1-2H3,(H,18,19)(H,20,21)	C1(=CC=CC=C1C(=O)OCC(CCCC(C)C(=O)O)C)C(=O)O	mono(6-COOH-2-methylheptyl) phthalate	C17H22O6	322.354	2-{[(6-carboxy-2-methylheptyl)oxy]carbonyl}benzoic acid		chebi:35692	chebi:132610		formula	C17H22O6
chebi:47950				keto-D-fructuronic acid		(2S,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexanoic acid	keto-D-fructuronic acid	OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/t3-,4+,5+/m1/s1	194.13940	C6H10O7	IZSRJDGCGRAUAR-WISUUJSJSA-N		chebi:20937		beilstein	1726802;	;formula	C6H10O7
chebi:129346				(6R,7R,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-(1-oxo-2-pyridin-4-ylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C20H20BrN3O3/c21-15-3-1-14(2-4-15)20-16-10-23(11-19(27)24(16)17(20)12-25)18(26)9-13-5-7-22-8-6-13/h1-8,16-17,20,25H,9-12H2/t16-,17+,20+/m0/s1	OJCJNUJOIVBJQI-SQGPQFPESA-N	C1[C@H]2[C@H]([C@H](N2C(=O)CN1C(=O)CC3=CC=NC=C3)CO)C4=CC=C(C=C4)Br	C20H20BrN3O3	430.295				lincs	LSM-40897;	;formula	C20H20BrN3O3
chebi:23699				dichlorocatechol				chebi:23697		formula	
chebi:111757				(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	494.455	VYDAAMPIABWJJO-YGKZAACZSA-N	InChI=1S/C25H33Cl2N3O3/c1-16-12-30(17(2)15-31)25(32)19-7-6-8-22(28(3)4)24(19)33-23(16)14-29(5)13-18-9-10-20(26)21(27)11-18/h6-11,16-17,23,31H,12-15H2,1-5H3/t16-,17+,23+/m0/s1	C25H33Cl2N3O3		chebi:23697		lincs	LSM-23171;	;formula	C25H33Cl2N3O3
chebi:33705		chebi:9302	chebi:13690		substituted beta-amino acids		Substituted beta-amino acid	substituted beta-amino acid		chebi:33709		kegg	C03806;	;formula	
chebi:103359				4-(dimethylamino)-N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C32H55N5O6	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	605.810	InChI=1S/C32H55N5O6/c1-22(2)33-32(41)34-26-14-15-28-27(18-26)31(40)37(24(4)21-38)19-23(3)29(42-17-10-9-12-25(5)43-28)20-36(8)30(39)13-11-16-35(6)7/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H2,33,34,41)/t23-,24+,25-,29-/m1/s1	AIBBTECRVWULHH-MNGFJMBLSA-N		chebi:24995		lincs	LSM-14703;	;formula	C32H55N5O6
chebi:77998				1(3)-O-(alk-1-enyl)-glycerol		1-O-(alk-1-enyl)-glycerol	OCC(O)COC=C[*]	C5H9O3R		chebi:24353	chebi:64611		formula	C5H9O3R
chebi:36639				2H-benzimidazole		NLMVLMCSXDIGSW-UHFFFAOYSA-N	InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2	118.13602	C1N=c2ccccc2=N1	C7H6N2	2H-benzimidazole		chebi:36622		formula	C7H6N2
chebi:124316				3-cyclohexyl-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		MOXJBOSJTSRSCY-DNVFCKCGSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	C27H43N5O5	517.662	InChI=1S/C27H43N5O5/c1-17(2)28-26(35)30-22-13-9-12-21-24(22)37-23(18(3)14-32(25(21)34)19(4)16-33)15-31(5)27(36)29-20-10-7-6-8-11-20/h9,12-13,17-20,23,33H,6-8,10-11,14-16H2,1-5H3,(H,29,36)(H2,28,30,35)/t18-,19-,23-/m1/s1		chebi:35618		lincs	LSM-35758;	;formula	C27H43N5O5
chebi:102320				LSM-13673		440.508	InChI=1S/C25H29FN2O4/c1-32-25(31)22-18(14-29)21-13-28-20(23(22)27(21)12-15-6-2-3-7-15)11-10-17(24(28)30)16-8-4-5-9-19(16)26/h4-5,8-11,15,18,21-23,29H,2-3,6-7,12-14H2,1H3/t18-,21-,22+,23+/m1/s1	PYNGVIMXOMYUPN-QQUTXWOLSA-N	COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4F)[C@@H]1N2CC5CCCC5)CO	C25H29FN2O4				lincs	LSM-13673;	;formula	C25H29FN2O4
chebi:65755				dianversicoside A		23-O-beta-D-glucopyranosyl-3beta,16alpha-dihydroxyolean-12-en-23alpha,28beta-dioic acid 28-O-{[beta-D-glucopyranosyl(1->2)][beta-D-6-O-((3S)-3-hydroxyl-3-methylglutaryl)glucopyranosyl(1->6)]}-beta-D-glucopyranoside	1295.37040	C60H94O30	InChI=1S/C60H94O30/c1-54(2)14-15-60(25(16-54)24-8-9-30-56(4)12-11-32(63)59(7,31(56)10-13-57(30,5)58(24,6)17-33(60)64)52(79)89-49-45(77)41(73)37(69)27(21-62)85-49)53(80)90-50-46(78)42(74)38(70)29(86-50)23-83-51-47(88-48-44(76)40(72)36(68)26(20-61)84-48)43(75)39(71)28(87-51)22-82-35(67)19-55(3,81)18-34(65)66/h8,25-33,36-51,61-64,68-78,81H,9-23H2,1-7H3,(H,65,66)/t25-,26+,27+,28+,29+,30+,31+,32-,33+,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,49-,50-,51+,55-,56+,57+,58+,59-,60+/m0/s1	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(=O)C[C@@](C)(O)CC(O)=O)O[C@H]1OC[C@H]1O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O	IJSZPFMPQUDYPI-FYIVALIFSA-N		chebi:35868	chebi:33308		pmid	19290648;	;formula	C60H94O30;	;reaxys	19700158
chebi:81666				4-methyl-5-nitrocatechol		InChI=1S/C7H7NO4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3	4M5NC	169.13480	4-methyl-5-nitrocatechol	C7H7NO4	WLLRAKCRHPMKNA-UHFFFAOYSA-N	Cc1cc(O)c(O)cc1[N+]([O-])=O	4-methyl-5-nitrobenzene-1,2-diol				cas	68906-21-8;	;kegg	C18315;	;formula	C7H7NO4;	;metacyc	CPD-9134;	;reaxys	3257244;	;pmid	8830701	1781682	18970513	8195105
chebi:58965				procion yellow MX-4R		C20H19ClN4Na2O11S3	InChI=1S/C20H21ClN4O11S3.2Na/c1-11-8-14(38(29,30)31)9-15(21)19(11)25-20(26)18(12(2)24-25)23-22-16-10-13(4-5-17(16)35-3)37(27,28)7-6-36-39(32,33)34;;/h4-5,8-10,18H,6-7H2,1-3H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b23-22+;;	MDNHFVJYEPHAAQ-VPMNAVQSSA-L	disodium 3-chloro-4-{4-[(2-methoxy-5-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}-5-methylbenzenesulfonate	669.01300	C.I. Reactive Yellow 14	procion yellow MX4R	[Na+].[Na+].COc1ccc(cc1\\N=N\\C1C(C)=NN(C1=O)c1c(C)cc(cc1Cl)S([O-])(=O)=O)S(=O)(=O)CCOS([O-])(=O)=O				cas	18976-74-4;	;pmid	9819302;	;formula	C20H19ClN4Na2O11S3
chebi:114370				3-[2,4-dioxo-1-[(4-oxo-2-pyrido[1,2-a]pyrimidinyl)methyl]-3-quinazolinyl]-N-(2-furanylmethyl)propanamide		ZDJYRFMZJIEMPW-UHFFFAOYSA-N	InChI=1S/C25H21N5O5/c31-22(26-15-18-6-5-13-35-18)10-12-29-24(33)19-7-1-2-8-20(19)30(25(29)34)16-17-14-23(32)28-11-4-3-9-21(28)27-17/h1-9,11,13-14H,10,12,15-16H2,(H,26,31)	C25H21N5O5	471.466	C1=CC=C2C(=C1)C(=O)N(C(=O)N2CC3=CC(=O)N4C=CC=CC4=N3)CCC(=O)NCC5=CC=CO5				lincs	LSM-25830;	;formula	C25H21N5O5
chebi:61330				icosapentaenoate		eicosapentaenoate	300.4370	[O-]C([*])=O	C20H28O2		chebi:76567	chebi:58954	chebi:57560		formula	C20H28O2
chebi:81777				penthiopyrad		(RS)-penthiopyrad	racemic penthiopyrad	rac-1-methyl-N-[2-(4-methylpentan-2-yl)-3-thienyl]-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide	N-[2-(1,3-dimethylbutyl)-3-thienyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide	359.41000	(+-)-penthiopyrad	rac-penthiopyrad	C16H20F3N3OS				pesticides	penthiopyrad;	;kegg	C18482;	;formula	C16H20F3N3OS;	;cas	183675-82-3;	;patent	EP2272346;	;pmid	25146353	24167118	25197742	23175430;	;reaxys	11343466
chebi:103187				(2S,3R,4R)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2-azetidinecarbonitrile		WYRXOKNMJBDANC-FUPPJEDESA-N	CC1=CC=CC=C1S(=O)(=O)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C#CC4CC4)CO	InChI=1S/C23H22N2O3S/c1-16-4-2-3-5-22(16)29(27,28)25-20(14-24)23(21(25)15-26)19-12-10-18(11-13-19)9-8-17-6-7-17/h2-5,10-13,17,20-21,23,26H,6-7,15H2,1H3/t20-,21+,23-/m1/s1	406.499	C23H22N2O3S				lincs	LSM-14532;	;formula	C23H22N2O3S
chebi:28374		chebi:9187	chebi:26720		solanidine		(3beta)-solanid-5-en-3-ol	JVKYZPBMZPJNAJ-OQFNDJACSA-N	InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1	solanid-5-en-3beta-ol	397.63646	C27H43NO	Solanidine	[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C				wikipedia	Solanidine;	;cas	80-78-4;	;kegg	C06543;	;hmdb	HMDB03236;	;formula	C27H43NO;	;lipid_maps_instance	LMST01150007;	;beilstein	45370;	;metacyc	CPD-9217;	;pmid	7135998	6686191	4007882	16724197	23640901;	;knapsack	C00002261;	;reaxys	45370
chebi:30733				tetrakis(thiocyanato)ferrate(1-)		tetrakis(thiocyanato)ferrate(III)	InChI=1S/4CHNS.Fe/c4*2-1-3;/h4*3H;/q;;;;+3/p-4	tetrakis(thiocyanato-kappaS)ferrate(1-)	SRKVOMOHFPGDSX-UHFFFAOYSA-J	N#CS[Fe-](SC#N)(SC#N)SC#N	[Fe(SCN)4](-)	288.17876	C4FeN4S4				gmelin	329971;	;formula	C4FeN4S4;	;molbase	349
chebi:101307				2,2,2-trifluoro-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		CQZVRHUHRGDROH-GUXCAODWSA-N	C23H31F3N4O5S2	564.644	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3	InChI=1S/C23H31F3N4O5S2/c1-15-10-30(12-21-27-7-8-36-21)16(2)13-35-19-6-5-17(28-37(32,33)14-23(24,25)26)9-18(19)22(31)29(3)11-20(15)34-4/h5-9,15-16,20,28H,10-14H2,1-4H3/t15-,16+,20+/m1/s1		chebi:24995		lincs	LSM-12673;	;formula	C23H31F3N4O5S2
chebi:67720				Officinoic acid A		3,7-dimethyl-8-[(Z)-3-methylnon-2-enoyl]oxyoctanoic acid	340.49740	HPMCDJQPMNPVHR-VKAVYKQESA-N	C20H36O4	InChI=1S/C20H36O4/c1-5-6-7-8-10-17(3)14-20(23)24-15-18(4)12-9-11-16(2)13-19(21)22/h14,16,18H,5-13,15H2,1-4H3,(H,21,22)/b17-14-	CCCCCC\\C(C)=C/C(=O)OCC(C)CCCC(C)CC(O)=O		chebi:35748		pmid	21548580;	;formula	C20H36O4
chebi:34208				2,2'-Dihydroxy-4-methoxybenzophenone		InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3	244.243	MEZZCSHVIGVWFI-UHFFFAOYSA-N	Dioxybenzone	C14H12O4	COc1ccc(C(=O)c2ccccc2O)c(O)c1	2,2'-Dihydroxy-4-methoxybenzophenone		chebi:22726		cas	131-53-3;	;lincs	LSM-2493;	;kegg	C14283	D03853;	;formula	C14H12O4
chebi:105109				6-amino-4-(3,5-dimethyl-1-phenyl-4-pyrazolyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile		C19H18N6O	CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=C(N(N=C3C)C4=CC=CC=C4)C	InChI=1S/C19H18N6O/c1-10-16-17(14(9-20)18(21)26-19(16)23-22-10)15-11(2)24-25(12(15)3)13-7-5-4-6-8-13/h4-8,17H,21H2,1-3H3,(H,22,23)	UDAHNFVDPRZCCX-UHFFFAOYSA-N	346.387				lincs	LSM-16472;	;formula	C19H18N6O
chebi:32152				Sorivudine		Sorivudine	C11H13BrN2O6				cas	77181-69-2;	;kegg	D01734;	;formula	C11H13BrN2O6
chebi:108636				(2R,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		349.468	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CNC)[C@H](C)CO	C19H31N3O3	InChI=1S/C19H31N3O3/c1-13-11-22(14(2)12-23)19(24)9-15-8-16(21(4)5)6-7-17(15)25-18(13)10-20-3/h6-8,13-14,18,20,23H,9-12H2,1-5H3/t13-,14-,18+/m1/s1	WYKJOBISBUCKND-LBTNJELSSA-N		chebi:23665		lincs	LSM-20035;	;formula	C19H31N3O3
chebi:75156				5'-d[CCCGTCCATAATCACTCG]-3'		5379.50090	DNA (5'-D(*CP*CP*CP*GP*TP*CP*CP*AP*TP*AP*AP*TP*CP*AP*CP*TP*CP*G)-3')	InChI=1S/C172H221N62O106P17/c1-71-39-225(169(251)213-153(71)237)128-30-84(332-349(271,272)293-46-96-77(23-121(309-96)218-14-6-112(174)202-162(218)244)325-341(255,256)289-44-94-75(236)21-119(307-94)233-69-199-141-151(233)209-159(185)211-157(141)241)102(315-128)52-297-345(263,264)328-80-26-124(221-17-9-115(177)205-165(221)247)314-101(80)51-296-353(279,280)336-88-34-132(229-65-195-137-143(181)187-61-191-147(137)229)319-106(88)56-301-347(267,268)330-83-29-127(224-20-12-118(180)208-168(224)250)313-100(83)50-295-351(275,276)333-85-31-129(226-40-72(2)154(238)214-170(226)252)316-103(85)53-298-355(283,284)338-90-36-134(231-67-197-139-145(183)189-63-193-149(139)231)322-109(90)59-304-357(287,288)339-91-37-135(232-68-198-140-146(184)190-64-194-150(140)232)321-108(91)58-303-352(277,278)335-87-33-131(228-42-74(4)156(240)216-172(228)254)317-104(87)54-299-354(281,282)337-89-35-133(230-66-196-138-144(182)188-62-192-148(138)230)320-107(89)57-302-346(265,266)329-81-27-125(222-18-10-116(178)206-166(222)248)310-97(81)47-292-344(261,262)327-79-25-123(220-16-8-114(176)204-164(220)246)312-99(79)49-294-350(273,274)334-86-32-130(227-41-73(3)155(239)215-171(227)253)318-105(86)55-300-356(285,286)340-92-38-136(234-70-200-142-152(234)210-160(186)212-158(142)242)323-110(92)60-305-348(269,270)331-82-28-126(223-19-11-117(179)207-167(223)249)311-98(82)48-291-343(259,260)326-78-24-122(219-15-7-113(175)203-163(219)245)308-95(78)45-290-342(257,258)324-76-22-120(306-93(76)43-235)217-13-5-111(173)201-161(217)243/h5-20,39-42,61-70,75-110,119-136,235-236H,21-38,43-60H2,1-4H3,(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H2,173,201,243)(H2,174,202,244)(H2,175,203,245)(H2,176,204,246)(H2,177,205,247)(H2,178,206,248)(H2,179,207,249)(H2,180,208,250)(H2,181,187,191)(H2,182,188,192)(H2,183,189,193)(H2,184,190,194)(H,213,237,251)(H,214,238,252)(H,215,239,253)(H,216,240,254)(H3,185,209,211,241)(H3,186,210,212,242)/t75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+/m0/s1	C172H221N62O106P17	Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)O2)c(=O)[nH]c1=O	5'-CCCGTCCATAATCACTCG-3'	DWBADAVYVLAMCR-WGZXCTOISA-N				pdb	3VW3;	;pmid	23519658;	;formula	C172H221N62O106P17
chebi:129439				LSM-40990		InChI=1S/C29H35N3O5/c1-31-14-13-23-10-12-26(35-3)27(37-23)19-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23-,26+,27-/m1/s1	CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC	ZJDDJVCOZFKVQY-JUIYCPNDSA-N	505.606	C29H35N3O5		chebi:24995		lincs	LSM-40990;	;formula	C29H35N3O5
chebi:124841				N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-4-isoxazolesulfonamide		576.750	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	FITMUQCJUCLPTO-VKIDHGPPSA-N	InChI=1S/C29H44N4O6S/c1-19-15-33(20(2)18-34)28(35)14-24-13-25(31-40(36,37)29-21(3)30-39-22(29)4)11-12-26(24)38-27(19)17-32(5)16-23-9-7-6-8-10-23/h11-13,19-20,23,27,31,34H,6-10,14-18H2,1-5H3/t19-,20+,27-/m0/s1	C29H44N4O6S		chebi:35358		lincs	LSM-36283;	;formula	C29H44N4O6S
chebi:26199		chebi:8317		polyprenol		polyprenols	(C5H8)nC10H18O	0.0		chebi:26244		kegg	C06081;	;formula	(C5H8)nC10H18O
chebi:39398				phthalimide insecticide		phthalimide insecticides		chebi:82851		
chebi:31554				ergometrine maleate		ergonovine hydrogen maleate	InChI=1S/C19H23N3O2.C4H4O4/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13;5-3(6)1-2-4(7)8/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,13+,17+;/m0./s1	441.47700	N-[(2S)-1-hydroxypropan-2-yl]-6-methyl-9,10-didehydroergoline-8beta-carboxamide (2Z)-but-2-enedioate	9,10-didehydro-N-((S)-2-hydroxy-1-methylethyl)-6-methylergoline-8beta-carboxamide maleate (1:1)	ergometrine hydrogen maleate	ergometrin acid maleate	ergonovine maleate	YREISLCRUMOYAY-IIPCNOPRSA-N	C23H27N3O6	ergometrine maleate (1:1)	OC(=O)\\C=C/C(O)=O.[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO)c34	ergonovine, maleate (1:1)				beilstein	3855736;	;kegg	D01163;	;hmdb	HMDB15383;	;formula	C23H27N3O6;	;cas	129-51-1;	;drugbank	DB01253;	;reaxys	3855736
chebi:88767				3a-Hydroxy-5b-pregnane-20-one		3alpha-Hydroxy-5beta-pregnane-20-one	1-[(2S,5R,7R,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethan-1-one	C21H34O2	AURFZBICLPNKBZ-KCZNCWLVSA-N	InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16?,17-,18?,19?,20+,21-/m1/s1	318.494	C1[C@H](C[C@@]2([C@](C1)(C3C(CC2)C4[C@](CC3)([C@H](CC4)C(=O)C)C)C)[H])O				hmdb	HMDB06759;	;pmid	16720657;	;formula	C21H34O2
chebi:71176				L-threonolactone		C4H6O4	L-threonic acid-1,4-lactone	118.08800	(3R,4S)-3,4-dihydroxydihydrofuran-2(3H)-one	O[C@H]1COC(=O)[C@@H]1O	SGMJBNSHAZVGMC-STHAYSLISA-N	Threonic acid-1,4-lactone	InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3+/m0/s1		chebi:22950		cas	21730-93-8;	;hmdb	HMDB00940;	;pmid	22770225;	;formula	C4H6O4;	;reaxys	81074
chebi:74398				(9Z)-heptadecenoyl-CoA		(9Z)-heptadecenoyl-coenzyme A	CCCCCCC\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C38H66N7O17P3S	1017.95400	InChI=1S/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h10-11,25-27,31-33,37,48-49H,4-9,12-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/b11-10-/t27-,31-,32-,33+,37-/m1/s1	QVENOJALUCULON-VYZXCZBTSA-N		chebi:33184	chebi:51006	chebi:85348		formula	C38H66N7O17P3S
chebi:92306				6-(3-furanyl)-N-methyl-N-[(3-methyl-2-thiophenyl)methyl]-4-quinazolinamine		335.425	QASZHVBKEAXRMM-UHFFFAOYSA-N	C19H17N3OS	CC1=C(SC=C1)CN(C)C2=NC=NC3=C2C=C(C=C3)C4=COC=C4	InChI=1S/C19H17N3OS/c1-13-6-8-24-18(13)10-22(2)19-16-9-14(15-5-7-23-11-15)3-4-17(16)20-12-21-19/h3-9,11-12H,10H2,1-2H3				lincs	LSM-2370;	;formula	C19H17N3OS
chebi:104652				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		C31H47N3O6S	589.789	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	ZAMGSALMCFAIEX-FJRSXGRASA-N	InChI=1S/C31H47N3O6S/c1-6-17-33(5)21-30-23(2)20-34(24(3)22-35)31(36)28-19-26(32-41(37,38)27-13-8-7-9-14-27)15-16-29(28)40-25(4)12-10-11-18-39-30/h7-9,13-16,19,23-25,30,32,35H,6,10-12,17-18,20-22H2,1-5H3/t23-,24+,25-,30-/m1/s1		chebi:24995		lincs	LSM-16015;	;formula	C31H47N3O6S
chebi:117569				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C25H29N3O5	InChI=1S/C25H29N3O5/c29-14-22-25-20(11-18(32-22)12-23(30)27-13-16-5-7-26-8-6-16)19-10-17(3-4-21(19)33-25)28-24(31)9-15-1-2-15/h3-8,10,15,18,20,22,25,29H,1-2,9,11-14H2,(H,27,30)(H,28,31)/t18-,20+,22-,25-/m1/s1	451.516	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=NC=C5	MZEYKMYWBLWBBR-DPQLKAKJSA-N				lincs	LSM-29018;	;formula	C25H29N3O5
chebi:114466				5-[[2,5-dimethoxy-4-(1-pyrrolidinyl)phenyl]methylidene]-3-methylthiazolidine-2,4-dione		XXLXNBVPIJNYMH-UHFFFAOYSA-N	InChI=1S/C17H20N2O4S/c1-18-16(20)15(24-17(18)21)9-11-8-14(23-3)12(10-13(11)22-2)19-6-4-5-7-19/h8-10H,4-7H2,1-3H3	C17H20N2O4S	CN1C(=O)C(=CC2=CC(=C(C=C2OC)N3CCCC3)OC)SC1=O	348.418				lincs	LSM-25927;	;formula	C17H20N2O4S
chebi:96093				(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C32H35N5O4/c1-22-17-37(23(2)20-38)32(39)29-13-25(26-14-33-21-34-15-26)16-35-31(29)41-30(22)19-36(3)18-24-9-11-28(12-10-24)40-27-7-5-4-6-8-27/h4-16,21-23,30,38H,17-20H2,1-3H3/t22-,23+,30+/m1/s1	553.653	ANXFQERLRQGOSV-HFZPWKHCSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	C32H35N5O4		chebi:35618		lincs	LSM-7472;	;formula	C32H35N5O4
chebi:60568				1,2-dioleoyl-sn-glycero-3-phospho-L-serine		1,2-Dioleoyl-sn-glycero-3-phosphoserine	PS(36:2)	DOPS	Phosphatidylserine(36:2)	DOPSE	Phosphatidylserine(18:1omega9/18:1omega9)	1,2-Dioleoylphosphatidylserine	Dioleoyl phosphatidylserine	1,2-Dlps	788.04320	O-[({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine	WTBFLCSPLLEDEM-JIDRGYQWSA-N	InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-17-,20-18-/t38-,39+/m1/s1	PS(18:1/18:1)	C42H78NO10P	Phosphatidylserine(18:1/18:1)	PS(18:1(9Z)/18:1(9Z))	PS(18:1omega9/18:1omega9)	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC		chebi:90437		beilstein	8382796;	;hmdb	HMDB12390;	;formula	C42H78NO10P;	;lipid_maps_instance	LMGP03010030;	;cas	70614-14-1;	;pmid	10936025;	;reaxys	8382796
chebi:117905				N,N-dimethyl-3-(3-oxo-1,2-benzothiazol-2-yl)benzamide		C16H14N2O2S	CN(C)C(=O)C1=CC(=CC=C1)N2C(=O)C3=CC=CC=C3S2	InChI=1S/C16H14N2O2S/c1-17(2)15(19)11-6-5-7-12(10-11)18-16(20)13-8-3-4-9-14(13)21-18/h3-10H,1-2H3	TUPPZGFKINLCEX-UHFFFAOYSA-N	298.361				lincs	LSM-29354;	;formula	C16H14N2O2S
chebi:120167				3-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3-oxanyl]benzamide		UAJBNBJNFNTHPJ-SOUVJXGZSA-N	InChI=1S/C18H20FN3O4S/c19-12-3-1-2-11(8-12)17(25)21-14-5-4-13(26-15(14)10-23)9-16(24)22-18-20-6-7-27-18/h1-3,6-8,13-15,23H,4-5,9-10H2,(H,21,25)(H,20,22,24)/t13-,14-,15+/m0/s1	C18H20FN3O4S	C1C[C@@H]([C@H](O[C@@H]1CC(=O)NC2=NC=CS2)CO)NC(=O)C3=CC(=CC=C3)F	393.434				lincs	LSM-31610;	;formula	C18H20FN3O4S
chebi:29630				methymycin		(3R,4S,5S,7R,9E,11S,12R)-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside	HUKYPYXOBINMND-HYUJHOPRSA-N	InChI=1S/C25H43NO7/c1-9-20-25(6,30)11-10-19(27)14(2)12-15(3)22(17(5)23(29)32-20)33-24-21(28)18(26(7)8)13-16(4)31-24/h10-11,14-18,20-22,24,28,30H,9,12-13H2,1-8H3/b11-10+/t14-,15+,16-,17-,18+,20-,21-,22+,24+,25+/m1/s1	C25H43NO7	469.61140	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@]1(C)O		chebi:25105	chebi:51689		pdbechem	MT9;	;kegg	C11996;	;formula	C25H43NO7;	;lipid_maps_instance	LMPK04000037;	;cas	497-72-3;	;patent	EP1090125	US2003073824	WO0000620;	;pmid	9831532	20695498	14674753	19830295	24543211	24543216	23866020	9873687	5439233	5439234	11720530	10421766	24542881	10713461;	;metacyc	CPD-13832;	;reaxys	61348
chebi:115254				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		FNRFWBTYLPGHMZ-GCKMJXCFSA-N	CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@H]1C)C)OC)C	C24H35N3O5	445.553	InChI=1S/C24H35N3O5/c1-6-22(28)27-12-15(2)21(31-5)13-26(4)24(30)19-11-18(25-23(29)17-7-8-17)9-10-20(19)32-14-16(27)3/h9-11,15-17,21H,6-8,12-14H2,1-5H3,(H,25,29)/t15-,16+,21+/m0/s1		chebi:24995		lincs	LSM-26711;	;formula	C24H35N3O5
chebi:47826				N(5)-[amino(hydroxyimino)methyl]ornithine		190.20052	C6H14N4O3	NC(CCCNC(N)=NO)C(O)=O	FQWRAVYMZULPNK-UHFFFAOYSA-N	N(5)-[amino(hydroxyimino)methyl]ornithine	InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)		chebi:47823		formula	C6H14N4O3
chebi:35989				1,5-diazabicyclo[3.2.2]nonane		DYQFUHFIBUCCMI-UHFFFAOYSA-N	InChI=1S/C7H14N2/c1-2-8-4-6-9(3-1)7-5-8/h1-7H2	126.19954	1,5-Diazabicyclo(3.2.2)nonane	1,5-diazabicyclo[3.2.2]nonane	C1CN2CCN(C1)CC2	C7H14N2		chebi:18945		beilstein	104325;	;cas	283-47-6;	;formula	C7H14N2
chebi:5627				Harrisonin		516.538	InChI=1S/C27H32O10/c1-21(2)20(30)25(31)22(3,11-8-16(28)33-6)15-7-10-23(4)17(14-9-12-34-13-14)35-19(29)18-26(23,36-18)24(15,5)27(25,32)37-21/h8-9,11-13,15,17-18,31-32H,7,10H2,1-6H3/b11-8-/t15-,17+,18-,22-,23+,24-,25+,26-,27+/m1/s1	COC(=O)\\C=C/[C@]1(C)[C@H]2CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]2(C)[C@]2(O)OC(C)(C)C(=O)[C@]12O)c1ccoc1	DYNIRWNERRSOEV-HPGFDZHLSA-N	Harrisonin	C27H32O10				cas	62026-30-6;	;kegg	C08766;	;knapsack	C00003714;	;formula	C27H32O10
chebi:123092				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		DTKVBNZNKFXGOR-ORLWEAGESA-N	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6	InChI=1S/C32H34N2O5/c35-19-29-31-27(26-15-24(13-14-28(26)39-31)34-32(37)23-7-4-8-23)16-25(38-29)17-30(36)33-18-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-3,5-6,9-15,23,25,27,29,31,35H,4,7-8,16-19H2,(H,33,36)(H,34,37)/t25-,27+,29+,31-/m1/s1	526.624	C32H34N2O5				lincs	LSM-34535;	;formula	C32H34N2O5
chebi:118627				2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[(3-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-(4-pyrimidinylmethyl)acetamide		C21H27N5O5	UTNFYOAWBFBPFR-CEXWTWQISA-N	429.470	InChI=1S/C21H27N5O5/c1-30-16-4-2-3-14(9-16)25-21(29)26-18-6-5-17(31-19(18)12-27)10-20(28)23-11-15-7-8-22-13-24-15/h2-4,7-9,13,17-19,27H,5-6,10-12H2,1H3,(H,23,28)(H2,25,26,29)/t17-,18+,19-/m1/s1	COC1=CC=CC(=C1)NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCC3=NC=NC=C3				lincs	LSM-30076;	;formula	C21H27N5O5
chebi:68128				2-hydroxy-6-[2-(3,4-dihydroxyphenyl-5-methoxy)-2-oxoethyl]benzoic acid		RQTLRWYINSEUHU-UHFFFAOYSA-N	COc1cc(cc(O)c1O)C(=O)Cc1cccc(O)c1C(O)=O	InChI=1S/C16H14O7/c1-23-13-7-9(6-12(19)15(13)20)11(18)5-8-3-2-4-10(17)14(8)16(21)22/h2-4,6-7,17,19-20H,5H2,1H3,(H,21,22)	2-[2-(3,4-dihydroxy-5-methoxyphenyl)-2-oxoethyl]-6-hydroxybenzoic acid	318.27820	C16H14O7		chebi:25389	chebi:76224	chebi:25235		pmid	21650157;	;formula	C16H14O7;	;reaxys	21646958
chebi:73428				Asp-Leu-Asp-Gln		D-L-D-Q	DLDQ	L-alpha-aspartyl-L-leucyl-L-alpha-aspartyl-L-glutamine	InChI=1S/C19H31N5O10/c1-8(2)5-11(23-16(30)9(20)6-14(26)27)17(31)24-12(7-15(28)29)18(32)22-10(19(33)34)3-4-13(21)25/h8-12H,3-7,20H2,1-2H3,(H2,21,25)(H,22,32)(H,23,30)(H,24,31)(H,26,27)(H,28,29)(H,33,34)/t9-,10-,11-,12-/m0/s1	L-Asp-L-Leu-L-Asp-L-Gln	489.47690	C19H31N5O10	CMBDUPIBCOEWNE-BJDJZHNGSA-N	CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O		chebi:48030		formula	C19H31N5O10
chebi:36035				icosa-5,8,11,13-tetraenoic acid		[H]C(CCCC(O)=O)=CCC([H])=CCC([H])=CC([H])=CCCCCCC	IJAXPCZCTKDWBJ-UHFFFAOYSA-N	5,8,11,13-eicosatetraenoic acids	5,8,11,13-icosatetraenoic acid	eicosa-5,8,11,13-tetraenoic acid	5,8,11,13-icosatetraenoic acids	icosa-5,8,11,13-tetraenoic acid	eicosa-5,8,11,13-tetraenoic acids	20:4, n-7,9,12,15	5,8,11,13-eicosatetraenoic acid	icosa-5,8,11,13-tetraenoic acids	InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-10,12-13,15-16H,2-6,11,14,17-19H2,1H3,(H,21,22)	C20H32O2	C20:4, n-7,9,12,15	304.46688		chebi:36033		formula	C20H32O2
chebi:81244				hyocholic acid		DKPMWHFRUGMUKF-KWXDGCAGSA-N	Iocholic acid	(3alpha,5beta,6alpha,7alpha)-3,6,7-trihydroxycholan-24-oic acid	gamma-Muricholic acid	6alpha-Hydroxychenodeoxycholic acid	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@]4([H])[C@@H](CCC(O)=O)C)[H])C)[H])C	InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1	5b-Cholanic acid-3a,6a,7a-triol	C24H40O5	gamma-muricholic acid	(4R)-4-[(1S,2R,5R,7R,8R,9S,10S,11S,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid	408.572	3alpha,6alpha,7alpha-trihydroxy-5beta-cholan-24-oic acid	Hyocholic acid		chebi:27114	chebi:3098	chebi:36835		wikipedia	Muricholic_acid;	;kegg	C17649;	;hmdb	HMDB00760;	;formula	C24H40O5;	;lipid_maps_instance	LMST04010064;	;cas	547-75-1;	;pmid	4742563	10370651	24212143	27634100	3179836	22525741	7619860	10388717;	;reaxys	3221235
chebi:131142				N-[3-(1H-benzimidazol-2-yl)-5-(1-piperazinylmethyl)phenyl]-2-quinoxalinecarboxamide		InChI=1S/C27H25N7O/c35-27(25-16-29-21-5-1-2-6-22(21)31-25)30-20-14-18(17-34-11-9-28-10-12-34)13-19(15-20)26-32-23-7-3-4-8-24(23)33-26/h1-8,13-16,28H,9-12,17H2,(H,30,35)(H,32,33)	GXDSSUIUJKSVED-UHFFFAOYSA-N	C27H25N7O	C1CN(CCN1)CC2=CC(=CC(=C2)C3=NC4=CC=CC=C4N3)NC(=O)C5=NC6=CC=CC=C6N=C5	463.535				lincs	LSM-42691;	;formula	C27H25N7O
chebi:107384				1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(3-methoxyphenyl)-1-[2-(4-morpholinyl)ethyl]thiourea		JWWWLRILINVXAZ-UHFFFAOYSA-N	C26H36N4O2S	468.657	CCN1CCCC2=C1C=CC(=C2)CN(CCN3CCOCC3)C(=S)NC4=CC(=CC=C4)OC	InChI=1S/C26H36N4O2S/c1-3-29-11-5-6-22-18-21(9-10-25(22)29)20-30(13-12-28-14-16-32-17-15-28)26(33)27-23-7-4-8-24(19-23)31-2/h4,7-10,18-19H,3,5-6,11-17,20H2,1-2H3,(H,27,33)				lincs	LSM-18738;	;formula	C26H36N4O2S
chebi:28695		chebi:45584	chebi:19406	chebi:960		N-acetyl-2,7-anhydro-alpha-neuraminic acid		(1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid	InChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/t5-,6+,7+,8+,9+,11+/m0/s1	2,7-Anhydro-alpha-N-acetylneuraminic acid	NCMJSVDTRDLWJE-YRMXFSIDSA-N	5-acetamido-2,7-anhydro-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid	C11H17NO8	291.25462	[H][C@@]1(O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]1([H])O2)C(O)=O)[C@H](O)CO		chebi:21622		cas	95574-95-1;	;kegg	C04521;	;formula	C11H17NO8
chebi:118251				2-[(2R,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]-N-[2-(1-piperidinyl)ethyl]acetamide		C1CCN(CC1)CCNC(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3	439.571	InChI=1S/C21H33N3O5S/c25-16-20-19(23-30(27,28)18-7-3-1-4-8-18)10-9-17(29-20)15-21(26)22-11-14-24-12-5-2-6-13-24/h1,3-4,7-8,17,19-20,23,25H,2,5-6,9-16H2,(H,22,26)/t17-,19-,20-/m1/s1	C21H33N3O5S	WDGFJBRIXWVRNV-MISYRCLQSA-N				lincs	LSM-29700;	;formula	C21H33N3O5S
chebi:102352				N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		BBRWISDMGXAAHU-OSWQYVSFSA-N	C27H35N3O5	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C	InChI=1S/C27H35N3O5/c1-18-15-30(20(3)31)19(2)17-35-24-12-11-22(28-26(32)13-21-9-7-6-8-10-21)14-23(24)27(33)29(4)16-25(18)34-5/h6-12,14,18-19,25H,13,15-17H2,1-5H3,(H,28,32)/t18-,19+,25+/m0/s1	481.585		chebi:24995		lincs	LSM-13704;	;formula	C27H35N3O5
chebi:100027				2-[(2R,4aS,12aS)-8-[[(3,5-dimethylanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		ANPNCKARMDTJMY-UNWVZKJWSA-N	InChI=1S/C26H31N3O6/c1-15-9-16(2)11-18(10-15)28-26(32)27-17-5-8-22-20(12-17)25(31)29(3)21-7-6-19(13-24(30)33-4)35-23(21)14-34-22/h5,8-12,19,21,23H,6-7,13-14H2,1-4H3,(H2,27,28,32)/t19-,21+,23-/m1/s1	481.542	CC1=CC(=CC(=C1)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@@H](O4)CC(=O)OC)N(C3=O)C)C	C26H31N3O6				lincs	LSM-11406;	;formula	C26H31N3O6
chebi:80653				3,6-Dihydronicotinic acid		InChI=1S/C6H7NO2/c8-6(9)5-2-1-3-7-4-5/h1-2,4-5H,3H2,(H,8,9)	125.12530	C6H7NO2	OC(=O)C1C=CCN=C1	PPOLBRYFPXVWHY-UHFFFAOYSA-N				kegg	C16671;	;formula	C6H7NO2
chebi:100054				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		C27H34N2O7S	MPXYHEQTTLDTMZ-OGMXRKNYSA-N	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NC5CCCCC5	530.635	InChI=1S/C27H34N2O7S/c1-34-19-8-5-9-21(13-19)37(32,33)29-18-10-11-24-22(12-18)23-14-20(35-25(16-30)27(23)36-24)15-26(31)28-17-6-3-2-4-7-17/h5,8-13,17,20,23,25,27,29-30H,2-4,6-7,14-16H2,1H3,(H,28,31)/t20-,23+,25-,27-/m0/s1		chebi:35358		lincs	LSM-11433;	;formula	C27H34N2O7S
chebi:50572				trans-octadec-2-enoic acid		trans-2-octadecenoic acid	trans-2-oleic acid	C18:1 (n-16), trans	18:1 (n-16), trans	octadec-2t-enoic acid	Octadec-2t-ensaeure	CCCCCCCCCCCCCCC\\C=C\\C(O)=O	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/b17-16+	282.46136	(2E)-octadec-2-enoic acid	(E)-2-octadecenoic acid	trans-Heptadecen-(1)-carbonsaeure	C18H34O2	LKOVPWSSZFDYPG-WUKNDPDISA-N		chebi:50573		reaxys	1725695;	;formula	C18H34O2;	;lipid_maps_instance	LMFA01030062
chebi:109214				2,4-dichlorobenzoic acid (6,7-dihydro-5H-benzofuran-4-ylideneamino) ester		BWSJXFPGAQJCJD-UHFFFAOYSA-N	InChI=1S/C15H11Cl2NO3/c16-9-4-5-10(12(17)8-9)15(19)21-18-13-2-1-3-14-11(13)6-7-20-14/h4-8H,1-3H2	324.159	C15H11Cl2NO3	C1CC2=C(C=CO2)C(=NOC(=O)C3=C(C=C(C=C3)Cl)Cl)C1				lincs	LSM-20611;	;formula	C15H11Cl2NO3
chebi:82183				Chloramben		Nc1cc(Cl)cc(C(O)=O)c1Cl	206.02600	InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12)	HSSBORCLYSCBJR-UHFFFAOYSA-N	C7H5Cl2NO2		chebi:23134		cas	133-90-4;	;kegg	C19056;	;formula	C7H5Cl2NO2
chebi:17184		chebi:3610	chebi:13969	chebi:23111		chlordecone alcohol		1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-1H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-ol	InChI=1S/C10H2Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20/h1,21H	reduced kepone	1,2,3,4,6,7,8,9,10,10-decachloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decan-5-ol	492.64928	[H]C1(O)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl	MBEIHNKADVMCJM-UHFFFAOYSA-N	Chlordecone alcohol	C10H2Cl10O	chlordecone alcohol				beilstein	2160427;	;cas	1034-41-9;	;kegg	C02817;	;formula	C10H2Cl10O
chebi:113391				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide		PKTOTAWSKYPRKJ-SVFBPWRDSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)[C@@H](C)CO	C23H35N5O5S	493.621	InChI=1S/C23H35N5O5S/c1-17-8-5-6-9-22(17)34(31,32)26(4)14-21-18(2)13-27(19(3)15-29)23(30)10-7-11-28-20(16-33-21)12-24-25-28/h5-6,8-9,12,18-19,21,29H,7,10-11,13-16H2,1-4H3/t18-,19+,21-/m1/s1		chebi:24995		lincs	LSM-24801;	;formula	C23H35N5O5S
chebi:122467				4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		413.443	C22H24FN3O4	InChI=1S/C22H24FN3O4/c23-17-3-1-16(2-4-17)22(29)26-19-6-5-18(30-20(19)14-27)13-21(28)25-12-9-15-7-10-24-11-8-15/h1-8,10-11,18-20,27H,9,12-14H2,(H,25,28)(H,26,29)/t18-,19-,20-/m0/s1	PELUPFPZEXCELD-UFYCRDLUSA-N	C1=C[C@@H]([C@@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F				lincs	LSM-33910;	;formula	C22H24FN3O4
chebi:79585				9-Fluoro-11beta-hydroxy-A-norpregn-3(5)-ene-2,20-dione		334.42500	CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C	C20H27FO3	MCAHIIQBOBRLHG-KWQGSUNZSA-N	InChI=1S/C20H27FO3/c1-11(22)14-6-7-15-16-5-4-12-8-13(23)9-19(12,3)20(16,21)17(24)10-18(14,15)2/h8,14-17,24H,4-7,9-10H2,1-3H3/t14-,15+,16+,17+,18-,19+,20+/m1/s1				kegg	C15065;	;formula	C20H27FO3
chebi:50973				debrisoquin sulfate		1,2,3,4-Tetrahydro-isoquinoline-2-carboxamidine sulfate	448.54036	2(1H)-Isoquinolinecarboximidamide, 3,4-dihydro-, sulfate(2:1)	bis(3,4-dihydroisoquinoline-2(1H)-carboximidamide) sulfate	[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)N1CCc2ccccc2C1.NC(=N)N1CCc2ccccc2C1	Isocaramidine sulfate	InChI=1S/2C10H13N3.H2O4S/c2*11-10(12)13-6-5-8-3-1-2-4-9(8)7-13;1-5(2,3)4/h2*1-4H,5-7H2,(H3,11,12);(H2,1,2,3,4)	Debrisoquin hemisulfate	(C10H13N3)2.H2SO4	C20H28N6O4S	CAYGYVYWRIHZCQ-UHFFFAOYSA-N				cas	581-88-4;	;drugbank	DB04840;	;kegg	D03664;	;formula	(C10H13N3)2.H2SO4	C20H28N6O4S
chebi:51578				benzimidazolequinone		benzimidazolequinones		chebi:36141		formula	
chebi:120075				N-[2-[(2R,5R,6S)-5-[[cyclobutyl(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide		362.424	InChI=1S/C18H26N4O4/c23-11-16-14(22-17(24)12-2-1-3-12)5-4-13(26-16)6-7-21-18(25)15-10-19-8-9-20-15/h8-10,12-14,16,23H,1-7,11H2,(H,21,25)(H,22,24)/t13-,14-,16-/m1/s1	C18H26N4O4	DHOFHCIZNIPSHR-IIAWOOMASA-N	C1CC(C1)C(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)C3=NC=CN=C3				lincs	LSM-31518;	;formula	C18H26N4O4
chebi:124549				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		InChI=1S/C24H31N3O4/c1-16-14-27(17(2)15-28)24(30)20-12-19(9-10-21(20)31-22(16)13-25-3)26-23(29)11-18-7-5-4-6-8-18/h4-10,12,16-17,22,25,28H,11,13-15H2,1-3H3,(H,26,29)/t16-,17-,22+/m0/s1	C24H31N3O4	425.522	UUZQFXCTZXHTQI-PNLZDCPESA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CNC)[C@@H](C)CO		chebi:22160		lincs	LSM-35991;	;formula	C24H31N3O4
chebi:131234				(1S)-1-[5-[(3-fluorophenyl)methylthio]-1,3,4-oxadiazol-2-yl]-2-methyl-1-butanamine		295.377	GALYNSRAFSHBLM-ACGXKRRESA-N	InChI=1S/C14H18FN3OS/c1-3-9(2)12(16)13-17-18-14(19-13)20-8-10-5-4-6-11(15)7-10/h4-7,9,12H,3,8,16H2,1-2H3/t9?,12-/m0/s1	C14H18FN3OS	CCC(C)[C@@H](C1=NN=C(O1)SCC2=CC(=CC=C2)F)N		chebi:35683		lincs	LSM-15365;	;formula	C14H18FN3OS
chebi:115054				7-(3,5-dimethyl-1-pyrazolyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine		C18H17N5	303.362	CC1=CC(=NN1C2=CC(=NC3=C(C=NN23)C4=CC=CC=C4)C)C	SPOZCEKGUJQEHP-UHFFFAOYSA-N	InChI=1S/C18H17N5/c1-12-10-17(22-14(3)9-13(2)21-22)23-18(20-12)16(11-19-23)15-7-5-4-6-8-15/h4-11H,1-3H3				lincs	LSM-26516;	;formula	C18H17N5
chebi:117953				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[3-(4-morpholinyl)propylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		395.494	AGYKQGZRDSIEQP-SQNIBIBYSA-N	C20H33N3O5	C1CC(C1)C(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCCCN3CCOCC3	InChI=1S/C20H33N3O5/c24-14-18-17(22-20(26)15-3-1-4-15)6-5-16(28-18)13-19(25)21-7-2-8-23-9-11-27-12-10-23/h5-6,15-18,24H,1-4,7-14H2,(H,21,25)(H,22,26)/t16-,17+,18+/m1/s1				lincs	LSM-29402;	;formula	C20H33N3O5
chebi:103884				4-[(4-phenyl-2-thiazolyl)amino]benzenesulfonamide		331.415	C15H13N3O2S2	InChI=1S/C15H13N3O2S2/c16-22(19,20)13-8-6-12(7-9-13)17-15-18-14(10-21-15)11-4-2-1-3-5-11/h1-10H,(H,17,18)(H2,16,19,20)	KFJKXRMGGSTLSO-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=CSC(=N2)NC3=CC=C(C=C3)S(=O)(=O)N		chebi:35358		lincs	LSM-15237;	;formula	C15H13N3O2S2
chebi:129147				cyclohexyl-[(2S,3S)-2-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone		InChI=1S/C25H29N3O3/c29-15-21-22(18-8-3-1-4-9-18)25(28(21)24(31)20-12-7-13-26-14-20)16-27(17-25)23(30)19-10-5-2-6-11-19/h1,3-4,7-9,12-14,19,21-22,29H,2,5-6,10-11,15-17H2/t21-,22+/m1/s1	C25H29N3O3	419.517	C1CCC(CC1)C(=O)N2CC3(C2)[C@H]([C@H](N3C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5	LLJZRPQVTFULKA-YADHBBJMSA-N				lincs	LSM-40698;	;formula	C25H29N3O3
chebi:600520		chebi:473847	chebi:530001	chebi:533785	chebi:533643		micafungin		PIEUQSKUWLMALL-YABMTYFHSA-N	1270.27400	5-[(1S,2S)-2-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-20-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-2,11,12,15-tetrahydroxy-6-[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxo-9-[(4-{5-[4-(pentyloxy)phenyl]isoxazol-3-yl}benzoyl)amino]tetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-23-yl}-1,2-dihydroxyethyl]-2-hydroxyphenyl hydrogen sulfate	InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1	micafungin	5.1:6-anhydro{(4R,5R)-4,5-dihydroxy-N(2)-(4-{5-[4-(pentyloxy)phenyl]isoxazol-3-yl}benzoyl)-L-ornithyl-L-threonyl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-[4-hydroxy-3-(sulfooxy)phenyl]-L-threonyl-(3R)-3-hydroxy-L-glutaminyl-(3S,4S)-3-hydroxy-4-methyl-L-proline}	CCCCCOc1ccc(cc1)-c1cc(no1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)c(OS(O)(=O)=O)c1)[C@H](O)CC(N)=O	Mycamine	C56H71N9O23S		chebi:57248		cas	235114-32-6;	;kegg	D08218;	;formula	C56H71N9O23S;	;beilstein	9610508;	;drugbank	DB01141;	;pmid	17420211	17785512	17194830	17307974	17325225	17325217
chebi:91889				N-(2,3-dimethylphenyl)-3-bicyclo[2.2.1]heptanecarboxamide		C16H21NO	243.345	CC1=C(C(=CC=C1)NC(=O)C2CC3CCC2C3)C	URRLYZLQXGSQFG-UHFFFAOYSA-N	InChI=1S/C16H21NO/c1-10-4-3-5-15(11(10)2)17-16(18)14-9-12-6-7-13(14)8-12/h3-5,12-14H,6-9H2,1-2H3,(H,17,18)				lincs	LSM-1825;	;formula	C16H21NO
chebi:121968				N-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-amine		C15H13N3O2	267.283	QXKFXLLCKVUQPZ-UHFFFAOYSA-N	InChI=1S/C15H13N3O2/c1-2-4-12-11(3-1)17-15(18-12)16-8-10-5-6-13-14(7-10)20-9-19-13/h1-7H,8-9H2,(H2,16,17,18)	C1OC2=C(O1)C=C(C=C2)CNC3=NC4=CC=CC=C4N3				lincs	LSM-33411;	;formula	C15H13N3O2
chebi:62798				alpha-nigerotriose		alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Glc	alpha-D-glucosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-D-glucose	alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-D-Glcp	DBTMGCOVALSLOR-OSFBVWQMSA-N	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranose	504.43710	C18H32O16	InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17-,18-/m1/s1		chebi:62780		reaxys	1443473;	;formula	C18H32O16;	;pmid	18314096
chebi:95399				(3S,9R,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		InChI=1S/C32H47N3O6/c1-22-17-35(23(2)20-36)32(37)27-16-26(33(4)5)11-13-28(27)41-24(3)9-7-8-14-38-31(22)19-34(6)18-25-10-12-29-30(15-25)40-21-39-29/h10-13,15-16,22-24,31,36H,7-9,14,17-21H2,1-6H3/t22-,23+,24+,31+/m1/s1	WIYHORLWMFSPCL-WIZGYELTSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	569.733	C32H47N3O6		chebi:24995		lincs	LSM-6778;	;formula	C32H47N3O6
chebi:130420				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		QYOWCAGNJDGPGP-TWVHRYOLSA-N	C34H39N5O4	InChI=1S/C34H39N5O4/c1-23-19-39(24(2)22-40)33(41)18-27-17-28(36-34(42)37-30-10-6-8-26-7-4-5-9-29(26)30)11-12-31(27)43-32(23)21-38(3)20-25-13-15-35-16-14-25/h4-17,23-24,32,40H,18-22H2,1-3H3,(H2,36,37,42)/t23-,24-,32-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)CC5=CC=NC=C5)[C@@H](C)CO	581.706				lincs	LSM-41969;	;formula	C34H39N5O4
chebi:37382				nitrogen trichloride		NCl3	Agene	InChI=1S/Cl3N/c1-4(2)3	Cl3N	ClN(Cl)Cl	trichloridonitrogen	[NCl3]	trichloroazane	nitrogen trichloride	QEHKBHWEUPXBCW-UHFFFAOYSA-N	nitrogen chloride	trichloramine	120.36484				cas	10025-85-1;	;gmelin	1840;	;molbase	1397;	;formula	Cl3N
chebi:117380				2-[(1S,3S,4aR,9aS)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		InChI=1S/C22H24N2O6/c1-28-20(26)11-15-10-17-16-9-14(24-22(27)23-13-5-3-2-4-6-13)7-8-18(16)30-21(17)19(12-25)29-15/h2-9,15,17,19,21,25H,10-12H2,1H3,(H2,23,24,27)/t15-,17+,19-,21-/m0/s1	BVQWYDMOVFWUGX-MRCYXTNMSA-N	412.437	COC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4	C22H24N2O6				lincs	LSM-28829;	;formula	C22H24N2O6
chebi:89431				PC(18:4(6Z,9Z,12Z,15Z)/24:0)		PC(18:4/24:0)	PC(18:4n3/24:0)	BOJNWKCDIBUHSO-XHOIARRISA-N	Phosphatidylcholine(18:4n3/24:0)	GPCho(18:4w3/24:0)	GPCho(18:4/24:0)	Phosphatidylcholine(18:4/24:0)	Lecithin	866.243	Phosphatidylcholine(42:4)	GPCho(42:4)	C50H92NO8P	PC aa C42:4	PC(18:4w3/24:0)	Phosphatidylcholine(18:4w3/24:0)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	1-Stearidonoyl-2-lignoceroyl-sn-glycero-3-phosphocholine	InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,28,32,34,48H,6-8,10,12-14,16,18-20,22-27,29-31,33,35-47H2,1-5H3/b11-9-,17-15-,28-21-,34-32-/t48-/m1/s1	PC(42:4)	GPCho(18:4n3/24:0)	trimethyl(2-{[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)azanium		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08256;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H92NO8P;	;pmid	24023812
chebi:100621				LSM-11995		XYLRKRISJMFHFX-PZMMLYQQSA-N	C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20+,21-,22-/m1/s1	473.563		chebi:24995		lincs	LSM-11995;	;formula	C25H35N3O6
chebi:123081				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		C27H28N4O5	YINZFYFDFIPTOU-ZMQLRHKASA-N	C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCC5=CN=CC=C5	InChI=1S/C27H28N4O5/c32-16-24-27-22(12-20(35-24)13-25(33)30-15-18-2-1-7-29-14-18)21-11-19(3-4-23(21)36-27)31-26(34)10-17-5-8-28-9-6-17/h1-9,11,14,20,22,24,27,32H,10,12-13,15-16H2,(H,30,33)(H,31,34)/t20-,22-,24+,27+/m0/s1	488.536				lincs	LSM-34524;	;formula	C27H28N4O5
chebi:64463				4-isothiocyanatobenzoate		C8H4NO2S	4-isothiocyanatobenzoate	RBEFRYQKJYMLCC-UHFFFAOYSA-M	p-NCS-benzoate	178.18800	InChI=1S/C8H5NO2S/c10-8(11)6-1-3-7(4-2-6)9-5-12/h1-4H,(H,10,11)/p-1	[O-]C(=O)c1ccc(cc1)N=C=S		chebi:22718		pmid	13912955;	;formula	C8H4NO2S
chebi:93039				1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(4-morpholinyl)-3-pyrazolecarboxamide		InChI=1S/C21H19Cl2IN4O2/c1-13-19(21(29)26-27-8-10-30-11-9-27)25-28(18-7-4-15(22)12-17(18)23)20(13)14-2-5-16(24)6-3-14/h2-7,12H,8-11H2,1H3,(H,26,29)	C21H19Cl2IN4O2	CC1=C(N(N=C1C(=O)NN2CCOCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)I	557.212	AJFFBPZYXRNAIC-UHFFFAOYSA-N				lincs	LSM-3318;	;formula	C21H19Cl2IN4O2
chebi:125815				1-cyclohexyl-3-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		586.807	InChI=1S/C33H54N4O5/c1-23-19-37(24(2)22-38)32(39)29-18-28(35-33(40)34-27-11-6-5-7-12-27)15-16-30(29)42-25(3)10-8-9-17-41-31(23)21-36(4)20-26-13-14-26/h15-16,18,23-27,31,38H,5-14,17,19-22H2,1-4H3,(H2,34,35,40)/t23-,24+,25+,31-/m0/s1	C33H54N4O5	OYTWRKZESVKYOW-UMDYSXRGSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4CC4		chebi:24995		lincs	LSM-37383;	;formula	C33H54N4O5
chebi:69272				Inflatin C		C11H14O5	ZYSOIVWPFGMXCV-LJNABYEQSA-N	226.22590	InChI=1S/C11H14O5/c1-5-6(2)15-11(13)9-7(14-3)4-8(12)16-10(5)9/h4-6,11,13H,1-3H3/t5-,6+,11-/m1/s1	(5R,7S,8R)-5-hydroxy-4-methoxy-7,8-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one	COc1cc(=O)oc2[C@H](C)[C@H](C)O[C@@H](O)c12				pmid	21812410;	;formula	C11H14O5
chebi:98326				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-1-methyl-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		InChI=1S/C25H31N3O4/c1-26-22-18(19(15-29)23(26)25(31)27-12-6-3-7-13-27)14-28-20(22)11-10-17(24(28)30)16-8-4-5-9-21(16)32-2/h4-5,8-11,18-19,22-23,29H,3,6-7,12-15H2,1-2H3/t18-,19-,22+,23-/m1/s1	C25H31N3O4	437.532	CN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC=CC=C4OC)[C@H]([C@@H]1C(=O)N5CCCCC5)CO	AZPGNHDLGJGRCW-PJIZGREPSA-N				lincs	LSM-9705;	;formula	C25H31N3O4
chebi:122433				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide		C22H25FN2O7S	InChI=1S/C22H25FN2O7S/c23-15-2-1-3-17(9-15)33(28,29)25-18-6-5-16(32-21(18)12-26)10-22(27)24-11-14-4-7-19-20(8-14)31-13-30-19/h1-4,7-9,16,18,21,25-26H,5-6,10-13H2,(H,24,27)/t16-,18+,21+/m1/s1	C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCC2=CC3=C(C=C2)OCO3)CO)NS(=O)(=O)C4=CC=CC(=C4)F	480.508	NHCHTYGGSDNPNS-MMOPVJDHSA-N				lincs	LSM-33876;	;formula	C22H25FN2O7S
chebi:75355				ethyl 4-(3-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate		306.38000	IHZDCGSHXDMDGU-UHFFFAOYSA-N	C15H18N2O3S	ethyl 4-(3-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate	InChI=1S/C15H18N2O3S/c1-4-20-14(18)12-9(2)16-15(21)17-13(12)10-6-5-7-11(8-10)19-3/h5-8,13H,4H2,1-3H3,(H2,16,17,21)	CCOC(=O)C1=C(C)NC(=S)NC1c1cccc(OC)c1		chebi:35618	chebi:23990	chebi:48451		lincs	LSM-6725;	;reaxys	8703061;	;formula	C15H18N2O3S
chebi:73625				7-(2-hydroxy-3-amino-3-carboxypropyl)wyosine 5'-monophosphate		4-[4,6-dimethyl-9-oxo-3-(5-O-phosohono-beta-D-ribofuranosyl)-4,9-dihydro-3H-imidazo[1,2-a]purin-7-yl]-L-threonine	532.39850	Cc1nc2n(C)c3n(cnc3c(=O)n2c1CC(O)[C@H](N)C(O)=O)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	XWKBVEUABODVJJ-YSZBBASGSA-N	C18H25N6O11P	InChI=1S/C18H25N6O11P/c1-6-7(3-8(25)10(19)17(29)30)24-15(28)11-14(22(2)18(24)21-6)23(5-20-11)16-13(27)12(26)9(35-16)4-34-36(31,32)33/h5,8-10,12-13,16,25-27H,3-4,19H2,1-2H3,(H,29,30)(H2,31,32,33)/t8?,9-,10+,12-,13-,16-/m1/s1	OHyW-72		chebi:37010		pmid	20739293;	;formula	C18H25N6O11P
chebi:84824				aromatic L-alpha-amino acid zwitterion		an aromatic L-alpha-amino acid	[NH3+][C@@H]([*])C([O-])=O	C2H4NO2R		chebi:59869		formula	C2H4NO2R
chebi:17285		chebi:6206	chebi:44513	chebi:13094	chebi:44708	chebi:44466	chebi:44590		L-cysteic acid		2-Amino-3-sulfopropionic acid	(2R)-2-amino-3-sulfopropanoic acid	XVOYSCVBGLVSOL-REOHCLBHSA-N	3-Sulfoalanine	C3H7NO5S	L-Cysteic acid	3-sulfo-L-alanine	CYSTEINESULFONIC ACID	L-Cysteate	169.15600	L-cysteic acid	N[C@@H](CS(O)(=O)=O)C(O)=O	InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1		chebi:83822	chebi:21260	chebi:37793		beilstein	1725492;	;pdbechem	OCS_LFOH	OCS;	;kegg	C00506;	;hmdb	HMDB02757;	;formula	C3H7NO5S;	;cas	498-40-8;	;metacyc	L-CYSTEATE;	;drugbank	DB03661;	;pmid	8981569	11750815	21719707;	;reaxys	1725495
chebi:67388				pterolinus F		methyl 2,5-dihydroxy-4-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-yl]benzoate	C18H18O6	OROYBJUZDRBHII-NSHDSACASA-N	COC(=O)c1cc(O)c(cc1O)[C@@H](C=C)c1ccc(OC)c(O)c1	InChI=1S/C18H18O6/c1-4-11(10-5-6-17(23-2)16(21)7-10)12-8-15(20)13(9-14(12)19)18(22)24-3/h4-9,11,19-21H,1H2,2-3H3/t11-/m0/s1	330.33190		chebi:36054	chebi:35618		reaxys	21548612;	;formula	C18H18O6;	;pmid	21488654
chebi:96646				1-[[(4S,5R)-8-[(3R)-3-hydroxybut-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea		481.607	InChI=1S/C23H35N3O6S/c1-15(2)24-23(29)25(6)13-21-16(3)12-26(17(4)14-27)33(30,31)22-10-9-19(8-7-18(5)28)11-20(22)32-21/h9-11,15-18,21,27-28H,12-14H2,1-6H3,(H,24,29)/t16-,17-,18+,21-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@@H](C)O)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	VEFOSOMUCSIFLK-UGNRZPKXSA-N	C23H35N3O6S		chebi:35618		lincs	LSM-8025;	;formula	C23H35N3O6S
chebi:68412				plakortolide O		412.56160	(3S,4aR,7aR)-3,4a-dimethyl-3-[(9E,11E)-12-phenyldodeca-9,11-dien-1-yl]tetrahydrofuro[3,2-c][1,2]dioxin-6(3H)-one	InChI=1S/C26H36O4/c1-25(21-26(2)23(29-30-25)20-24(27)28-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h7,9,11-14,16-18,23H,3-6,8,10,15,19-21H2,1-2H3/b9-7+,16-12+/t23-,25+,26-/m1/s1	KEKDEOVVWKTZKA-XRXSLGMHSA-N	C26H36O4	[H][C@@]12CC(=O)O[C@]1(C)C[C@](C)(CCCCCCCC\\C=C\\C=C\\c1ccccc1)OO2		chebi:37581		reaxys	21309199;	;formula	C26H36O4;	;pmid	21261297
chebi:30502				beryllium(2+)		[Be++]	9.01218	beryllium(2+)	Be	InChI=1S/Be/q+2	Be(2+)	beryllium(II) cation	beryllium(2+) ion	PWOSZCQLSAMRQW-UHFFFAOYSA-N		chebi:39132		cas	22537-20-8;	;gmelin	6849;	;formula	Be
chebi:23041				carotenal		carotenals		chebi:17478		formula	
chebi:72335				5,6-dihydrofolic acid		5,6-dihydrofolic acids		chebi:37445		formula	
chebi:115041				2-bromobenzoic acid [[amino-(4-nitrophenyl)methylidene]amino] ester		C1=CC=C(C(=C1)C(=O)ON=C(C2=CC=C(C=C2)[N+](=O)[O-])N)Br	InChI=1S/C14H10BrN3O4/c15-12-4-2-1-3-11(12)14(19)22-17-13(16)9-5-7-10(8-6-9)18(20)21/h1-8H,(H2,16,17)	QWBZEMYFWMWFBB-UHFFFAOYSA-N	C14H10BrN3O4	364.151				lincs	LSM-26503;	;formula	C14H10BrN3O4
chebi:66754				phoyunbene B		trans-3,4'-dihydroxy-2',3',5-trimethoxy stilbene	InChI=1S/C17H18O5/c1-20-14-9-11(8-13(18)10-14)4-5-12-6-7-15(19)17(22-3)16(12)21-2/h4-10,18-19H,1-3H3/b5-4+	COc1cc(O)cc(\\C=C\\c2ccc(O)c(OC)c2OC)c1	C17H18O5	4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]-2,3-dimethoxyphenol	VACLJIVMBBSOOR-SNAWJCMRSA-N	302.32180		chebi:51683		pmid	16394543;	;formula	C17H18O5;	;reaxys	10275166
chebi:116406				5,8-dimethoxy-4-(4-methyl-1-piperazinyl)-2-(trifluoromethyl)quinoline		C17H20F3N3O2	InChI=1S/C17H20F3N3O2/c1-22-6-8-23(9-7-22)11-10-14(17(18,19)20)21-16-13(25-3)5-4-12(24-2)15(11)16/h4-5,10H,6-9H2,1-3H3	VGSICGDXYTZNMG-UHFFFAOYSA-N	355.355	CN1CCN(CC1)C2=CC(=NC3=C(C=CC(=C23)OC)OC)C(F)(F)F				lincs	LSM-27860;	;formula	C17H20F3N3O2
chebi:66441				scoparic acid A		C27H36O5	GIQOHSBJFWWSAH-ZYEVQTAUSA-N	(1R,4aR,5R,8R,8aR)-8-(benzoyloxy)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidenedecahydronaphthalene-1-carboxylic acid	C\\C(CC[C@@H]1C(=C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@]1(C)CCC[C@@]2(C)C(O)=O)=C/CO	440.57170	InChI=1S/C27H36O5/c1-18(13-16-28)11-12-21-19(2)17-22(32-24(29)20-9-6-5-7-10-20)23-26(21,3)14-8-15-27(23,4)25(30)31/h5-7,9-10,13,21-23,28H,2,8,11-12,14-17H2,1,3-4H3,(H,30,31)/b18-13+/t21-,22-,23-,26-,27-/m1/s1		chebi:35868	chebi:15734	chebi:36054		cas	116425-30-0;	;reaxys	6013347;	;formula	C27H36O5;	;pmid	3435994	21881299	1294695
chebi:35451				UDP-D-mannose		OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H](O)[C@@H]1O	uridine 5'-[3-(D-mannopyranosyl) dihydrogen diphosphate]	Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-mannopyranosyl ester	HSCJRCZFDFQWRP-BHARQNLVSA-N	566.30186	C15H24N2O17P2	Udp mannose	Uridine diphosphate mannose	InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12+,13-,14?/m1/s1		chebi:17297		cas	16375-64-7;	;formula	C15H24N2O17P2
chebi:118244				2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]acetic acid methyl ester		C17H21F3N2O5	COC(=O)C[C@@H]1CC[C@H]([C@@H](O1)CO)NC(=O)NC2=CC=C(C=C2)C(F)(F)F	HFDKIVHAHGCNSH-MJBXVCDLSA-N	InChI=1S/C17H21F3N2O5/c1-26-15(24)8-12-6-7-13(14(9-23)27-12)22-16(25)21-11-4-2-10(3-5-11)17(18,19)20/h2-5,12-14,23H,6-9H2,1H3,(H2,21,22,25)/t12-,13+,14-/m0/s1	390.355				lincs	LSM-29693;	;formula	C17H21F3N2O5
chebi:15904		chebi:13655	chebi:6528	chebi:25075	chebi:14529		long-chain fatty acid		Long-chain fatty acid	LCFA	LCFAs	long-chain fatty acids	CHO2R	Higher fatty acid	OC([*])=O		chebi:35366		kegg	C00638;	;formula	CHO2R
chebi:96337				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-2-naphthalenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC4=CC=CC=C4C=C3)N=N2)[C@@H](C)CO	QVHCTLOUCAXGOY-RNHFSVANSA-N	C26H35N5O5S	529.654	InChI=1S/C26H35N5O5S/c1-19-14-31(20(2)17-32)26(33)9-6-12-30-15-23(27-28-30)18-36-25(19)16-29(3)37(34,35)24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13,15,19-20,25,32H,6,9,12,14,16-18H2,1-3H3/t19-,20+,25+/m1/s1				lincs	LSM-7716;	;formula	C26H35N5O5S
chebi:53450				poly(butylene oxide) macromolecule		Poly(tetramethylene oxide)	poly(butylene oxide)	PBO	Poly(oxy-1,4-butylene) glycol	Polytetramethylene glycol	Polybutylene glycol	(C4H8O)n	Poly(oxytetramethylene)	Poly(tetramethylene glycol)	alpha-hydro-omega-hydroxypoly(butane-1,4-diyloxy)	Poly(oxybutylene) glycol	Poly(tetramethylene ether)	polytetrahydrofuran		chebi:53536		beilstein	10786111	9321184;	;cas	25190-06-1;	;formula	(C4H8O)n
chebi:115333				(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		JABHCOSNXLYONB-JBYIUTFZSA-N	C25H41N5O5	InChI=1S/C25H41N5O5/c1-15(2)26-24(32)28-19-9-10-20-21(11-19)35-14-18(6)30(25(33)27-16(3)4)12-17(5)22(34-8)13-29(7)23(20)31/h9-11,15-18,22H,12-14H2,1-8H3,(H,27,33)(H2,26,28,32)/t17-,18-,22-/m1/s1	491.625	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C		chebi:24995		lincs	LSM-26790;	;formula	C25H41N5O5
chebi:126897				(6S,7R,8S)-4-(2-cyclopropyl-1-oxoethyl)-7-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C26H25FN2O3/c27-21-3-1-2-18(12-21)5-4-17-8-10-20(11-9-17)26-22-14-28(24(31)13-19-6-7-19)15-25(32)29(22)23(26)16-30/h1-3,8-12,19,22-23,26,30H,6-7,13-16H2/t22-,23-,26-/m1/s1	C26H25FN2O3	C1CC1CC(=O)N2C[C@@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F	KVYFFHXHDYUNDP-JQYIIUTOSA-N	432.488				lincs	LSM-38460;	;formula	C26H25FN2O3
chebi:132009				triacylglycerol 46:3		773.221	C49H88O6	C(C(OC(*)=O)COC(=O)*)OC(=O)*	TG(46:3)		chebi:17855		formula	C49H88O6
chebi:92656				2-(3-phenyl-1-indazolyl)acetic acid methyl ester		C16H14N2O2	InChI=1S/C16H14N2O2/c1-20-15(19)11-18-14-10-6-5-9-13(14)16(17-18)12-7-3-2-4-8-12/h2-10H,11H2,1H3	COC(=O)CN1C2=CC=CC=C2C(=N1)C3=CC=CC=C3	266.295	RBYOCUDWQCQSAM-UHFFFAOYSA-N		chebi:46874		lincs	LSM-2820;	;formula	C16H14N2O2
chebi:23700				dichlorohydroquinone				chebi:23697		formula	
chebi:93818				1-(3,6-dibromo-9-carbazolyl)-3-(1-piperazinyl)-2-propanol		C19H21Br2N3O	467.197	InChI=1S/C19H21Br2N3O/c20-13-1-3-18-16(9-13)17-10-14(21)2-4-19(17)24(18)12-15(25)11-23-7-5-22-6-8-23/h1-4,9-10,15,22,25H,5-8,11-12H2	KUUJEXLRLIPQQJ-UHFFFAOYSA-N	C1CN(CCN1)CC(CN2C3=C(C=C(C=C3)Br)C4=C2C=CC(=C4)Br)O				lincs	LSM-4351;	;formula	C19H21Br2N3O
chebi:109447				N-(1,3-benzothiazol-2-yl)-N-methylbenzamide		HZIHROTYRLKEHQ-UHFFFAOYSA-N	InChI=1S/C15H12N2OS/c1-17(14(18)11-7-3-2-4-8-11)15-16-12-9-5-6-10-13(12)19-15/h2-10H,1H3	C15H12N2OS	CN(C1=NC2=CC=CC=C2S1)C(=O)C3=CC=CC=C3	268.335				lincs	LSM-20845;	;formula	C15H12N2OS
chebi:103264				LSM-14608		C26H32N4O3	448.558	ARIBYWLZPORNAU-IQFVJIFQSA-N	CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3CC4=CC=CC=N4)CN2C1=O)CO)C(=O)N5CCCCC5	InChI=1S/C26H32N4O3/c1-2-8-18-10-11-21-24-23(26(33)28-13-6-3-7-14-28)20(17-31)22(16-30(21)25(18)32)29(24)15-19-9-4-5-12-27-19/h2,4-5,8-12,20,22-24,31H,3,6-7,13-17H2,1H3/t20-,22-,23+,24+/m0/s1				lincs	LSM-14608;	;formula	C26H32N4O3
chebi:84955				7-demethylmitomycin A(2-)		(1aS,8aR,8bS)-8-[(carbamoyloxy)methyl]-6-hydroxy-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-id-6-olate	CO[C@]12[C@H]3N[C@H]3CN1C1=C([C-]2COC(N)=O)C(=O)C([O-])=C(C)C1=O	333.29720	InChI=1S/C15H16N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23-2)13-7(17-13)3-18(9)15/h7,13,17,20H,3-4H2,1-2H3,(H2,16,22)/q-1/p-1/t7-,13-,15+/m0/s1	C15H15N3O6	SEDXDKBKHLUKRM-QWPQFENESA-M	6-demethylmitomycin A				metacyc	CPD-17520;	;formula	C15H15N3O6
chebi:62917				2-O-acetyl-alpha-D-abequopyranosyl-(1->3)-alpha-D-mannopyranose		C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](C[C@H]1O)OC(C)=O	InChI=1S/C14H24O10/c1-5-7(17)3-8(22-6(2)16)14(21-5)24-12-10(18)9(4-15)23-13(20)11(12)19/h5,7-15,17-20H,3-4H2,1-2H3/t5-,7-,8-,9-,10-,11+,12+,13+,14-/m1/s1	C14H24O10	2-O-acetyl-3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-alpha-D-mannopyranose	352.33440	VIJRVKUJEMLCMZ-OYPXQLPDSA-N	3-O-(2-O-acetyl-3,6-dideoxy-alpha-D-xylo-hexopyranosyl)-alpha-D-mannopyranose				pmid	21466285;	;formula	C14H24O10
chebi:108757				1-[[(2R,3S)-9-(benzenesulfonamido)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	InChI=1S/C27H38N4O6S/c1-18(2)28-27(34)30(5)16-25-19(3)15-31(20(4)17-32)26(33)14-21-13-22(11-12-24(21)37-25)29-38(35,36)23-9-7-6-8-10-23/h6-13,18-20,25,29,32H,14-17H2,1-5H3,(H,28,34)/t19-,20-,25-/m0/s1	LNIIROWVVFKABQ-RLSLOFABSA-N	546.681	C27H38N4O6S		chebi:35358		lincs	LSM-20156;	;formula	C27H38N4O6S
chebi:63624				telbivudine		Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	2'-Deoxy-L-thymidine	Beta-l-thymidine	L-thymidine	IQFYYKKMVGJFEH-CSMHCCOUSA-N	LDT	beta-L-2'-deoxythymidine	C10H14N2O5	telbivudine	L-DT	InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1	242.22860	L-deoxythymidine	1-(2-deoxy-beta-L-ribofuranosyl)-5-methyluracil	1-(2-deoxy-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione	Epavudine		chebi:19255		wikipedia	Telbivudine;	;kegg	D06675;	;formula	C10H14N2O5;	;cas	3424-98-4;	;drugbank	DB01265;	;pmid	22093034	21748522	22233255	21586234	21642814	21147187	21670922	21703206	21040410	22132702	21457439	22257108	22174039;	;reaxys	754297
chebi:48574		chebi:44635	chebi:8091		phenylbutazone		C19H20N2O2	Phenbutazone	4-n-Butyl-1,2-diphenyl-3,5-pyrazolidinedione	4-butyl-1,2-diphenylpyrazolidine-3,5-dione	3,5-Dioxo-1,2-diphenyl-4-n-butylpyrazolidine	fenilbutazona	Phenylbutazon	4-BUTYL-1,2-DIPHENYL-PYRAZOLIDINE-3,5-DIONE	308.37430	phenylbutazone	InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3	phenylbutazonum	VYMDGNCVAMGZFE-UHFFFAOYSA-N	Phenylbutazone	CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1				wikipedia	Phenylbutazone;	;cas	50-33-9;	;lincs	LSM-2219;	;kegg	D00510	C07440;	;hmdb	HMDB14950;	;formula	C19H20N2O2	308.37430;	;beilstein	290080;	;drugbank	DB00812;	;pdbechem	P1Z;	;pmid	23525812	13010905	7655439	12692637	26808199	23369749	3425858	20176071	13048452	25287371	22082440	21668837	11264893	22180948	19614844	26090772	22245664	13747451;	;reaxys	290080
chebi:8617				psorospermin		C19H16O6	COc1cc2O[C@H](Cc2c2oc3c(O)cccc3c(=O)c12)[C@@]1(C)CO1	BBNDPXOGORGETN-AUUYWEPGSA-N	InChI=1S/C19H16O6/c1-19(8-23-19)14-6-10-12(24-14)7-13(22-2)15-16(21)9-4-3-5-11(20)17(9)25-18(10)15/h3-5,7,14,20H,6,8H2,1-2H3/t14-,19-/m1/s1	340.32670	(2R)-10-hydroxy-5-methoxy-2-[(2R)-2-methyloxiran-2-yl]-1,2-dihydro-6H-furo[2,3-c]xanthen-6-one		chebi:51149	chebi:32955		kegg	C10090;	;formula	C19H16O6;	;cas	74045-97-9;	;patent	US2004102515	WO2004019888	US6933396	EP1585740;	;pmid	8205539	7189773;	;knapsack	C00002972;	;reaxys	5140143
chebi:556580				fenticlor		fenticlorum	2,2'-Dihydroxy-5,5'-dichlorodiphenyl sulfide	fenticlor	InChI=1S/C12H8Cl2O2S/c13-7-1-3-9(15)11(5-7)17-12-6-8(14)2-4-10(12)16/h1-6,15-16H	Bis(2-hydroxy-5-chlorophenyl)sulfide	5,5'-Dichloro-2,2'-dihydroxydiphenyl sulfide	fenticloro	2,2'-Dihydroxy-5,5'-dichlorophenyl sulfide	2,2'-Thiobis(4-chlorophenol)	2,2'-Thiobis4-chlorophenol	Fentichlor	2,2'-sulfanediylbis(4-chlorophenol)	C12H8Cl2O2S	ANUSOIHIIPAHJV-UHFFFAOYSA-N	287.16200	Phentichlorum	Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O	Bis(2-hydroxy-5-chlorophenyl) sulfide		chebi:35683		beilstein	2057140;	;kegg	D04164;	;formula	C12H8Cl2O2S;	;cas	97-24-5;	;patent	DE568944;	;pmid	6210158	2970943	3679565	23474448
chebi:112189				N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-(4-methyl-1-piperidinyl)-3-nitrobenzamide		387.458	InChI=1S/C18H21N5O3S/c1-11-6-8-22(9-7-11)14-5-4-13(10-15(14)23(25)26)16(24)19-18-21-20-17(27-18)12-2-3-12/h4-5,10-12H,2-3,6-9H2,1H3,(H,19,21,24)	C18H21N5O3S	ZZCCRPWAWNJPJW-UHFFFAOYSA-N	CC1CCN(CC1)C2=C(C=C(C=C2)C(=O)NC3=NN=C(S3)C4CC4)[N+](=O)[O-]				lincs	LSM-23601;	;formula	C18H21N5O3S
chebi:129377				(6R,7S,8R)-4-[(2-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C28H23FN2O3	C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5	454.493	JVSILEAOSOYGNI-KLJDGLGGSA-N	InChI=1S/C28H23FN2O3/c29-23-9-5-4-8-22(23)28(34)30-16-24-27(25(18-32)31(24)26(33)17-30)21-14-12-20(13-15-21)11-10-19-6-2-1-3-7-19/h1-9,12-15,24-25,27,32H,16-18H2/t24-,25-,27-/m0/s1				lincs	LSM-40928;	;formula	C28H23FN2O3
chebi:114090				(2S)-2-[(4S,5R)-8-(3-cyclopentylprop-1-ynyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C26H40N2O4S/c1-5-15-27(4)18-25-20(2)17-28(21(3)19-29)33(30,31)26-14-13-23(16-24(26)32-25)12-8-11-22-9-6-7-10-22/h13-14,16,20-22,25,29H,5-7,9-11,15,17-19H2,1-4H3/t20-,21-,25-/m0/s1	CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CCC3CCCC3)[C@@H](C)CO)C	C26H40N2O4S	476.674	LJUASEIATGHWBE-WATLYSKOSA-N		chebi:35618		lincs	LSM-25522;	;formula	C26H40N2O4S
chebi:88249				PD 0325901		PD 325901	N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide	C16H14F3IN2O4	C1(=CC=C(C(=C1NC=2C(=CC(=CC2)I)F)F)F)C(NOC[C@@H](CO)O)=O	InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1	482.194	PD-0325901	PD0325901	PD-325901	SUDAHWBOROXANE-SECBINFHSA-N		chebi:75606	chebi:38582		cas	391210-10-9;	;lincs	LSM-1101;	;reaxys	11343179;	;formula	C16H14F3IN2O4;	;pmid	20587665	16944149	25195567	18651802	25031379	20332327	21516509	22752429	20215549	19929595	25907661	25798061	18952427	25977343	24269278
chebi:90529				4-chloro-6-\{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl\}benzene-1,3-diol		389.833	JLIRVZVVCCIAKG-UHFFFAOYSA-N	InChI=1S/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2	C1=CC2=C(C=C1NCCN3CCOCC3)C(=NO2)C4=CC(=C(C=C4O)O)Cl	4-chloro-6-(5-{[2-(morpholin-4-yl)ethyl]amino}-1,2-benzoxazol-3-yl)benzene-1,3-diol	C19H20ClN3O4				drugbank	DB07601;	;pdbechem	CXZ;	;reaxys	15772863;	;formula	C19H20ClN3O4;	;pmid	18197612
chebi:73560				1-O-(6-deoxy-6-benzamido-alpha-D-galactopyranosyl)-N-hexacosanoylphytosphingosine		961.44370	InChI=1S/C57H104N2O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-51(61)59-48(52(62)49(60)43-39-34-32-30-28-16-14-12-10-8-6-4-2)46-67-57-55(65)54(64)53(63)50(68-57)45-58-56(66)47-41-37-36-38-42-47/h36-38,41-42,48-50,52-55,57,60,62-65H,3-35,39-40,43-46H2,1-2H3,(H,58,66)(H,59,61)/t48-,49+,50+,52-,53-,54-,55+,57-/m0/s1	C57H104N2O9	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CNC(=O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	BzNH-alpha-GalCer	HUYHBUSYKLSCKT-RGAVQTIPSA-N	1-O-(6-benzamido-6-deoxy-alpha-D-galactopyranosyl)-2-hexacosylamino-1,3,4-octadecanetriol	N-[(2S,3S,4R)-1-{[6-(benzoylamino)-6-deoxy-alpha-D-galactopyranosyl]oxy}-3,4-dihydroxyoctadecan-2-yl]hexacosanamide		chebi:59389		reaxys	19094798;	;formula	C57H104N2O9;	;pmid	21552205
chebi:98459				LSM-9838		GHJDVSDORYSUSR-OPISNSTKSA-N	475.580	C[C@H](C1=CC=CC=C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CCCCC5)[C@H]2N3C(=O)C)CO	C28H33N3O4	InChI=1S/C28H33N3O4/c1-17(19-9-5-3-6-10-19)29-27(34)25-22(16-32)24-15-30-23(26(25)31(24)18(2)33)14-13-21(28(30)35)20-11-7-4-8-12-20/h3,5-6,9-11,13-14,17,22,24-26,32H,4,7-8,12,15-16H2,1-2H3,(H,29,34)/t17-,22+,24+,25-,26-/m1/s1		chebi:46770		lincs	LSM-9838;	;formula	C28H33N3O4
chebi:112077				N-[(4S,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	C29H39N3O5	509.638	QPDXZJGVGOHLSD-OSOCVKALSA-N	InChI=1S/C29H39N3O5/c1-19-15-32(16-21-10-11-21)20(2)18-37-26-13-12-22(14-24(26)29(34)31(3)17-27(19)36-5)30-28(33)23-8-6-7-9-25(23)35-4/h6-9,12-14,19-21,27H,10-11,15-18H2,1-5H3,(H,30,33)/t19-,20-,27-/m0/s1		chebi:24995		lincs	LSM-23490;	;formula	C29H39N3O5
chebi:17270		chebi:42620	chebi:26704	chebi:5451	chebi:14337		glycerol 2-phosphate		beta-glycerophosphate	InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)	beta-glycerophosphoric acid	glycerol 2-(dihydrogen phosphate)	C3H9O6P	2-HYDROXY-1-(HYDROXYMETHYL)ETHYL DIHYDROGEN PHOSPHATE	2-glycerophosphate	Glycerol 2-phosphate	1,3-hydroxy-2-propyl dihydrogen phosphate	172.07372	OCC(CO)OP(O)(O)=O	1,2,3-propanetriol, 2-(dihydrogen phosphate)	DHCLVCXQIBBOPH-UHFFFAOYSA-N		chebi:16890		cas	17181-54-3;	;pdbechem	G2H;	;kegg	C02979;	;formula	C3H9O6P;	;metacyc	CPD-536;	;drugbank	DB01779;	;pmid	22770225	6083437	10952545;	;knapsack	C00007407;	;reaxys	1706815
chebi:95514				N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-pyridinecarboxamide		YTUJKVHLLCOJEP-ROKPMTFOSA-N	499.624	C26H33N3O5S	InChI=1S/C26H33N3O5S/c1-18(2)6-7-21-8-9-25-23(14-21)34-24(16-28(5)26(31)22-10-12-27-13-11-22)19(3)15-29(20(4)17-30)35(25,32)33/h8-14,18-20,24,30H,15-17H2,1-5H3/t19-,20+,24-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@H]1CN(C)C(=O)C3=CC=NC=C3)[C@H](C)CO		chebi:25529		lincs	LSM-6893;	;formula	C26H33N3O5S
chebi:117467				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		COC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4=CC=NC=C4	412.437	WSHDHBDWIVSZGZ-MNNBHYOVSA-N	InChI=1S/C22H24N2O6/c1-28-21(27)11-15-10-17-16-9-14(24-20(26)8-13-4-6-23-7-5-13)2-3-18(16)30-22(17)19(12-25)29-15/h2-7,9,15,17,19,22,25H,8,10-12H2,1H3,(H,24,26)/t15-,17-,19-,22+/m0/s1	C22H24N2O6				lincs	LSM-28916;	;formula	C22H24N2O6
chebi:31384				cefuzonam sodium		CZON	sodium 7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-3,4-didehydrocepham-4-carboxylate	BCMSQWPLFBUUKW-IXLPVNPSSA-M	sodium (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	[Na+].[H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O	535.57600	C16H14N7O5S4.Na	cefzoname sodium	InChI=1S/C16H15N7O5S4.Na/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8;/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27);/q;+1/p-1/b21-9-;/t10-,14-;/m1./s1	C16H14N7NaO5S4				cas	82219-81-6;	;kegg	D01687;	;formula	C16H14N7O5S4.Na	C16H14N7NaO5S4
chebi:107579				5-(4-ethoxyphenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3,4-oxadiazol-2-amine		INPNMBZFXUQZPZ-UHFFFAOYSA-N	CCOC1=CC=C(C=C1)C2=NN=C(O2)NC3=NCCCCC3	C16H20N4O2	300.356	InChI=1S/C16H20N4O2/c1-2-21-13-9-7-12(8-10-13)15-19-20-16(22-15)18-14-6-4-3-5-11-17-14/h7-10H,2-6,11H2,1H3,(H,17,18,20)		chebi:35618		lincs	LSM-18935;	;formula	C16H20N4O2
chebi:86534				1-amino-1-cyclohexanecarboxylic acid		1-azanylcyclohexane-1-carboxylic acid	1-aminocyclohexanecarboxylic acid	InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)	143.18360	alpha-aminocyclohexanecarboxylic aicd	NC1(CCCCC1)C(O)=O	1-aminocyclohexane-1-carboxylic acid	C7H13NO2	WOXWUZCRWJWTRT-UHFFFAOYSA-N		chebi:33704		cas	2756-85-6;	;pmid	3346675	6847699;	;formula	C7H13NO2;	;reaxys	2355692
chebi:89552				Sinapinic acid-O-sulphate		COC1=CC(/C=C/C(OS(=O)(=O)O)=O)=CC(OC)=C1O	sulfo (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate	LAHUBJBDDCZJTK-ONEGZZNKSA-N	C11H12O8S	304.275	InChI=1S/C11H12O8S/c1-17-8-5-7(6-9(18-2)11(8)13)3-4-10(12)19-20(14,15)16/h3-6,13H,1-2H3,(H,14,15,16)/b4-3+		chebi:24689		hmdb	HMDB60020;	;pmid	22827565;	;formula	C11H12O8S
chebi:33606				dihydridoborate(1-)		[H][B-][H]	InChI=1S/BH2/h1H2/q-1	BH2(-)	CBWJKNQKWLEEPG-UHFFFAOYSA-N	[BH2](-)	12.82688	BH2 anion	dihydridoborate(1-)	BH2	boranide				gmelin	39;	;formula	BH2
chebi:60714				bromobenzoic acid		bromobenzoic acids	bromobenzoic acid		chebi:22723		formula	
chebi:113468				3-fluoro-N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		KYGBGAWZQIYPEA-FIKGOQFSSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)[C@@H](C)CO	InChI=1S/C22H32FN5O5S/c1-16-12-27(17(2)14-29)22(30)8-5-9-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-7-4-6-18(23)10-20/h4,6-7,10-11,16-17,21,29H,5,8-9,12-15H2,1-3H3/t16-,17-,21-/m0/s1	C22H32FN5O5S	497.585		chebi:24995		lincs	LSM-24875;	;formula	C22H32FN5O5S
chebi:85144				(9S,10R)-10-hydroxy-9-(phosphonatooxy)octadecanoate		(9S,10R)-10-hydroxy-9-(phosphonooxy)octadecanoate	393.43380	(9S,10R)-10-hydroxy-9-(phosphonatooxy)octadecanoate(3-)	InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/p-3/t16-,17+/m1/s1	(9S,10R)-10-hydroxy-9-(phosphonatooxy)octadecanoate	C18H34O7P	UELBXEKQONEDKM-SJORKVTESA-K	CCCCCCCC[C@@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O		chebi:36059		formula	C18H34O7P
chebi:117115				N-[5-(diethylsulfamoyl)-2-(4-morpholinyl)phenyl]-2-oxo-1H-quinoline-4-carboxamide		484.570	InChI=1S/C24H28N4O5S/c1-3-28(4-2)34(31,32)17-9-10-22(27-11-13-33-14-12-27)21(15-17)26-24(30)19-16-23(29)25-20-8-6-5-7-18(19)20/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,25,29)(H,26,30)	C24H28N4O5S	CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)N2CCOCC2)NC(=O)C3=CC(=O)NC4=CC=CC=C43	CDRNXJWUVXRPEC-UHFFFAOYSA-N				lincs	LSM-28562;	;formula	C24H28N4O5S
chebi:74003				2,3,4,5-tetranor-thromboxane B1		AXWSHCHWXXNNKN-GIGVETMCSA-N	C16H28O6	InChI=1S/C16H28O6/c1-2-3-4-5-11(17)6-8-14-12(7-9-15(19)20)13(18)10-16(21)22-14/h6,8,11-14,16-18,21H,2-5,7,9-10H2,1H3,(H,19,20)/b8-6+/t11-,12-,13-,14+,16?/m0/s1	tetranor-TXB1	CCCCC[C@H](O)\\C=C\\[C@H]1OC(O)C[C@H](O)[C@@H]1CCC(O)=O	316.38990	2,3,4,5-tetranorthromboxane B1	(5R)-4-(2-carboxyethyl)-2,4-dideoxy-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-D-erythro-pentopyranose	2,3,4,5-tetranor-TXB1		chebi:35681	chebi:26996	chebi:25384		pmid	3520685	2597664	2750927	7938613;	;formula	C16H28O6
chebi:124678				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		554.660	C28H34N4O6S	InChI=1S/C28H34N4O6S/c1-18-15-32(19(2)17-33)27(34)22-12-8-14-24(26(22)38-25(18)16-31(3)39(4,36)37)30-28(35)29-23-13-7-10-20-9-5-6-11-21(20)23/h5-14,18-19,25,33H,15-17H2,1-4H3,(H2,29,30,35)/t18-,19+,25+/m0/s1	OUJIUWARBQHZER-OSWQYVSFSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO				lincs	LSM-36120;	;formula	C28H34N4O6S
chebi:94758				acetic acid [2-oxo-2-[3-[3-(1-piperidinylmethyl)phenoxy]propylamino]ethyl] ester		CC(=O)OCC(=O)NCCCOC1=CC=CC(=C1)CN2CCCCC2	SMTZFNFIKUPEJC-UHFFFAOYSA-N	InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)	348.437	C19H28N2O4				lincs	LSM-5874;	;formula	C19H28N2O4
chebi:62199				galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate		C155H280N2O83P4	[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP(O)(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@@H]([C@H](O[C@@H]([C@H]7OP(=O)(O)O)[C@H](CO)O)O[C@@H]8[C@@H](C[C@](O[C@@]8([C@@H](CO)O)[H])(OC[C@@H]9[C@@H](OP(=O)(O)O)[C@H](OC(C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]%10[C@H]([C@@H]([C@H]([C@H](O%10)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O9)C(O)=O)O[C@]%11(C(O)=O)C[C@@H](O)[C@H]([C@](O%11)([C@H](O)CO)[H])O)O)O	3623.747	DNFPUONWCBGXPM-LJFYZQFPSA-N	InChI=1S/C155H280N2O83P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-106(176)217-89(66-60-54-48-42-35-29-23-17-11-5)72-108(178)225-136-110(157-104(174)71-88(65-59-53-47-41-34-28-22-16-10-4)216-105(175)67-61-55-49-43-36-30-24-18-12-6)143(213-83-100-115(183)135(224-107(177)70-87(166)64-58-52-46-40-33-27-21-15-9-3)109(144(221-100)240-244(209,210)211)156-103(173)69-86(165)63-57-51-45-39-32-26-20-14-8-2)223-102(134(136)237-241(200,201)202)85-215-154(152(196)197)74-96(234-155(153(198)199)73-90(167)111(179)129(235-155)92(169)76-159)133(132(236-154)94(171)78-161)229-149-126(194)138(141(238-242(203,204)205)130(227-149)93(170)77-160)232-150-127(195)139(142(239-243(206,207)208)131(228-150)95(172)82-212-146-123(191)119(187)121(189)128(226-146)91(168)75-158)231-148-125(193)137(116(184)101(222-148)84-214-145-122(190)117(185)112(180)97(79-162)218-145)230-151-140(120(188)114(182)99(81-164)220-151)233-147-124(192)118(186)113(181)98(80-163)219-147/h86-102,109-151,158-172,179-195H,7-85H2,1-6H3,(H,156,173)(H,157,174)(H,196,197)(H,198,199)(H2,200,201,202)(H2,203,204,205)(H2,206,207,208)(H2,209,210,211)/t86-,87-,88-,89-,90-,91+,92-,93+,94-,95+,96-,97-,98-,99-,100-,101-,102-,109-,110-,111-,112+,113-,114-,115-,116-,117+,118+,119+,120+,121+,122-,123+,124-,125-,126+,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137+,138-,139-,140-,141-,142-,143-,144-,145+,146+,147-,148-,149-,150-,151-,154-,155-/m1/s1	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[alpha-D-galactopyranosyl-(1->6)-[alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->3)]-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose		chebi:25051	chebi:87659		formula	C155H280N2O83P4
chebi:24588		chebi:5710		hexose 1-phosphate		C6H13O9P	hexose 1-phosphates				formula	C6H13O9P
chebi:120874				N-(4-methoxyphenyl)-1-[oxo(thiophen-2-yl)methyl]-4-piperidinecarboxamide		C18H20N2O3S	344.430	InChI=1S/C18H20N2O3S/c1-23-15-6-4-14(5-7-15)19-17(21)13-8-10-20(11-9-13)18(22)16-3-2-12-24-16/h2-7,12-13H,8-11H2,1H3,(H,19,21)	JIRLSPOFPGTGNG-UHFFFAOYSA-N	COC1=CC=C(C=C1)NC(=O)C2CCN(CC2)C(=O)C3=CC=CS3				lincs	LSM-32317;	;formula	C18H20N2O3S
chebi:74283				(13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-CoA(4-)		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	IZDHERUQVKFIRY-OIWJCRNUSA-J	(13Z,16Z,19Z,22Z)-3-ketooctacosatetraenoyl-coenzyme A(4-)	C49H76N7O18P3S	InChI=1S/C49H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h8-9,11-12,14-15,17-18,35-36,38,42-44,48,60-61H,4-7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-4/b9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1	(13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-coenzyme A(4-)	1176.15000	3-oxo-C28:4(omega-6)-CoA(4-)	(13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(13Z,16Z,19Z,22Z)-3-oxooctacosa-13,16,19,22-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(13Z,16Z,19Z,22Z)-3-ketooctacosatetraenoyl-CoA(4-)		chebi:84948	chebi:57347		formula	C49H76N7O18P3S
chebi:114941				N-(4-methyl-1-piperazinyl)-1-(4-phenylphenyl)methanimine		279.380	CN1CCN(CC1)N=CC2=CC=C(C=C2)C3=CC=CC=C3	FBPUSSTVPCEHJZ-UHFFFAOYSA-N	C18H21N3	InChI=1S/C18H21N3/c1-20-11-13-21(14-12-20)19-15-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3				lincs	LSM-26404;	;formula	C18H21N3
chebi:129755				(2S)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		548.695	C31H36N2O5S	HMUARYDFQRHBAD-JYUFKMNQSA-N	InChI=1S/C31H36N2O5S/c1-23-19-33(24(2)22-34)39(35,36)31-17-15-25(14-16-27-12-8-9-13-28(27)37-4)18-29(31)38-30(23)21-32(3)20-26-10-6-5-7-11-26/h5-13,15,17-18,23-24,30,34H,19-22H2,1-4H3/t23-,24-,30-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3OC)O[C@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO				lincs	LSM-41306;	;formula	C31H36N2O5S
chebi:117004				3-[[2-[[6-fluoro-2-(4-fluorophenyl)-4-quinazolinyl]thio]-1-oxoethyl]amino]benzoic acid		QOKUVHNXTSLISH-UHFFFAOYSA-N	InChI=1S/C23H15F2N3O3S/c24-15-6-4-13(5-7-15)21-27-19-9-8-16(25)11-18(19)22(28-21)32-12-20(29)26-17-3-1-2-14(10-17)23(30)31/h1-11H,12H2,(H,26,29)(H,30,31)	C23H15F2N3O3S	C1=CC(=CC(=C1)NC(=O)CSC2=NC(=NC3=C2C=C(C=C3)F)C4=CC=C(C=C4)F)C(=O)O	451.447		chebi:48470		lincs	LSM-28452;	;formula	C23H15F2N3O3S
chebi:125538				(1S,15S,18S,19S,20S)-N-[2-(4-aminophenyl)ethyl]-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxamide		InChI=1S/C28H34N4O2/c29-19-8-5-17(6-9-19)11-13-30-28(34)26-22-15-24-27-21(20-3-1-2-4-23(20)31-27)12-14-32(24)16-18(22)7-10-25(26)33/h1-6,8-9,18,22,24-26,31,33H,7,10-16,29H2,(H,30,34)/t18-,22+,24+,25+,26+/m1/s1	C1C[C@@H]([C@H]([C@@H]2[C@H]1CN3CCC4=C([C@@H]3C2)NC5=CC=CC=C45)C(=O)NCCC6=CC=C(C=C6)N)O	LIYGLGZKJWIQDC-XYCLDAKMSA-N	C28H34N4O2	458.596				lincs	LSM-37053;	;formula	C28H34N4O2
chebi:79054				D-arabinofuranose		HMFHBZSHGGEWLO-ZRMNMSDTSA-N	OC[C@H]1OC(O)[C@@H](O)[C@@H]1O	150.12990	InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5?/m1/s1	C5H10O5	D-arabinofuranose		chebi:17108		formula	C5H10O5
chebi:120971				N-methyl-N-phenylcarbamic acid (4-tert-butylphenyl) ester		OICHJZBXSCSCLW-UHFFFAOYSA-N	InChI=1S/C18H21NO2/c1-18(2,3)14-10-12-16(13-11-14)21-17(20)19(4)15-8-6-5-7-9-15/h5-13H,1-4H3	283.366	C18H21NO2	CC(C)(C)C1=CC=C(C=C1)OC(=O)N(C)C2=CC=CC=C2		chebi:23003		lincs	LSM-32414;	;formula	C18H21NO2
chebi:119222				LSM-30671		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	C33H38N4O4	HMXYYXXTDVGKHF-CTWZREHQSA-N	554.680	InChI=1S/C33H38N4O4/c1-22-18-37(23(2)20-38)32(39)31-30(27-16-10-11-17-28(27)36(31)4)26-15-9-8-12-24(26)21-41-29(22)19-35(3)33(40)34-25-13-6-5-7-14-25/h5-17,22-23,29,38H,18-21H2,1-4H3,(H,34,40)/t22-,23+,29-/m0/s1		chebi:46867		lincs	LSM-30671;	;formula	C33H38N4O4
chebi:25471				naphthalenemonosulfonate		naphthalenemonosulfonates	naphthalene monosulfonates		chebi:25478		
chebi:39421				perfluorooctane-1-sulfonic acid		YFSUTJLHUFNCNZ-UHFFFAOYSA-N	heptadecafluoro-1-octanesulfonic acid	OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid	C8HF17O3S	InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)	PFOS	perfluorooctylsulfonic acid	500.13000	perfluorooctanesulfonic acid	1-perfluorooctanesulfonic acid	Perfluorooctylsulfonic acid		chebi:132447		wikipedia	Perfluorooctanesulfonic_acid;	;cas	1763-23-1;	;kegg	C18142;	;hmdb	HMDB59586;	;gmelin	580137;	;formula	C8HF17O3S;	;beilstein	1813859;	;reaxys	1813859
chebi:29736				omega-Cyclohexylundecanoic acid		WFTPSUGFEZHCGU-UHFFFAOYSA-N	Cyclohexaneundecanoic acid	C17H32O2	InChI=1S/C17H32O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h16H,1-15H2,(H,18,19)	OC(=O)CCCCCCCCCCC1CCCCC1	268.435	omega-Cyclohexylundecanoic acid		chebi:15904		cas	4277-62-7;	;kegg	C12100;	;knapsack	C00000349;	;formula	C17H32O2
chebi:43663				(1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-\{[alpha-D-mannopyranosyl-(1->4)-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1->3)-beta-D-ribofuranosyl]oxy\}cyclohexyl 2-amino-2,3-dideoxy-alpha-D-ribo-hexopyranoside		761.76990	DBLVDAUGBTYDFR-SWMBIRFSSA-N	InChI=1S/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1	(1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-{[alpha-D-mannopyranosyl-(1->4)-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1->3)-beta-D-ribofuranosyl]oxy}cyclohexyl 2-amino-2,3-dideoxy-alpha-D-ribo-hexopyranoside	C29H55N5O18	(2R,3S,4S,5S,6R)-2-((2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3S,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-DIAMINO-2-((2S,3R,5S,6R)-3-AMINO-5-HYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-4-HYDROXY-2-(HYDROXYMETHYL)-TETRAHYDROFURAN-3-YLOXY)-4-HYDROXY-TETRAHYDRO-2H-PYRAN-3-YLOXY)-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-3,4,5-TRIOL	[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@]2([H])[C@@]([H])(N([H])[H])C([H])([H])[C@@]([H])(N([H])[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[C@@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])N([H])[H])[C@@]2([H])O[H])[C@]([H])(N([H])[H])C([H])([H])[C@]1([H])O[H]				pdbechem	LIV;	;formula	C29H55N5O18
chebi:34510				9-Fluoro-17-methyl-11-oxotestosterone		C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@]12C	C20H27FO3	InChI=1S/C20H27FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-15,24H,4-9,11H2,1-3H3/t14-,15-,17-,18-,19-,20-/m0/s1	YUMWOIMGKYOLOA-MWTXUKJESA-N	9-Fluoro-17-methyl-11-oxotestosterone	9alpha-Fluoro-17beta-hydroxy-17alpha-methylandrost-4-ene-3,11-dione	334.426				cas	465-69-0;	;kegg	C14621;	;formula	C20H27FO3
chebi:62143				beta-D-Galf-(1->5)-beta-D-Galf-(1->5)-beta-D-Galf-(1->5)-beta-D-Galf-(1->6)-D-Manp		beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-D-mannopyranose	C30H52O26	[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](O[C@H](CO)[C@]3([H])O[C@@H](O[C@H](CO)[C@]4([H])O[C@@H](OC[C@H]5OC(O)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO	828.71830	InChI=1S/C30H52O26/c31-1-6(35)22-13(38)19(44)28(53-22)50-8(3-33)24-15(40)21(46)30(55-24)52-9(4-34)25-16(41)20(45)29(56-25)51-7(2-32)23-14(39)18(43)27(54-23)48-5-10-11(36)12(37)17(42)26(47)49-10/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17+,18-,19-,20-,21-,22+,23+,24+,25+,26?,27-,28-,29-,30-/m1/s1	CWTPKPPXADFXFB-RSPIDBDASA-N	beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-D-mannose				pmid	12851285;	;formula	C30H52O26
chebi:97383				LSM-8762		HGCDJUDEQZLPFK-AAOIWRJWSA-N	CCCN1[C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4OC)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCC5=CC=CC=N5	InChI=1S/C28H32N4O4/c1-3-14-31-23-16-32-22(12-11-20(28(32)35)19-9-4-5-10-24(19)36-2)26(31)25(21(23)17-33)27(34)30-15-18-8-6-7-13-29-18/h4-13,21,23,25-26,33H,3,14-17H2,1-2H3,(H,30,34)/t21-,23-,25+,26+/m0/s1	488.579	C28H32N4O4				lincs	LSM-8762;	;formula	C28H32N4O4
chebi:70174				Chlorajapolide D, (rel)-		QKAOLXBSWUJRPA-NBVFDPJVSA-N	264.31690	rel-(1alpha,3alpha,5alpha,8beta)-4alpha,15-dihydroxy-1H-lindan-7(11)-en-12,8alpha-olide	C15H20O4	[H][C@]12C[C@@]3(C)[C@]4([H])C[C@]4([H])[C@](O)(CO)[C@]3([H])CC1=C(C)C(=O)O2	InChI=1S/C15H20O4/c1-7-8-3-12-14(2,5-11(8)19-13(7)17)9-4-10(9)15(12,18)6-16/h9-12,16,18H,3-6H2,1-2H3/t9-,10+,11+,12-,14+,15-/m1/s1		chebi:37668		pmid	21142110;	;formula	C15H20O4
chebi:108305				N-(2,5-difluorophenyl)-2-(1-pyrrolidinyl)acetamide		240.250	InChI=1S/C12H14F2N2O/c13-9-3-4-10(14)11(7-9)15-12(17)8-16-5-1-2-6-16/h3-4,7H,1-2,5-6,8H2,(H,15,17)	WHCIMVKQIJJSOD-UHFFFAOYSA-N	C1CCN(C1)CC(=O)NC2=C(C=CC(=C2)F)F	C12H14F2N2O		chebi:22475		lincs	LSM-19682;	;formula	C12H14F2N2O
chebi:105574				2-(2,4-dimethylphenyl)-5-benzotriazolamine		InChI=1S/C14H14N4/c1-9-3-6-14(10(2)7-9)18-16-12-5-4-11(15)8-13(12)17-18/h3-8H,15H2,1-2H3	C14H14N4	BEGABUJCGKABMR-UHFFFAOYSA-N	238.288	CC1=CC(=C(C=C1)N2N=C3C=CC(=CC3=N2)N)C				lincs	LSM-16937;	;formula	C14H14N4
chebi:65956				gelomulide M		C24H30O7	(1beta,5beta,7beta,9beta,10alpha,12beta,14beta)-16-oxo-8,14:12,16-diepoxyabieta-2,13(15)-diene-1,7-diyl diacetate	InChI=1S/C24H30O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(22(4,5)8-7-17(23)28-12(2)25)10-18(29-13(3)26)24(16)20(19)31-24/h7-8,14-18,20H,9-10H2,1-6H3/t14-,15-,16+,17-,18+,20-,23-,24-/m1/s1	430.49080	[H][C@@]12C[C@@]3([H])[C@]4(C)[C@H](OC(C)=O)C=CC(C)(C)[C@@]4([H])C[C@H](OC(C)=O)[C@]33O[C@]3([H])C1=C(C)C(=O)O2	ZHVJRNZAMURVAT-UGFIOAGRSA-N	1beta,7beta-diacetoxy-8beta,14beta-epoxy-ent-abieta-2(3),13(15)-diene-16,12-olide		chebi:37581	chebi:32955	chebi:47622		pmid	17714747;	;formula	C24H30O7;	;reaxys	15836698
chebi:103741				N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	InChI=1S/C28H43N3O4/c1-19-15-31(20(2)18-32)27(33)14-23-13-24(29-28(34)22-7-5-4-6-8-22)11-12-25(23)35-26(19)17-30(3)16-21-9-10-21/h11-13,19-22,26,32H,4-10,14-18H2,1-3H3,(H,29,34)/t19-,20+,26+/m1/s1	C28H43N3O4	485.660	OICFVEIUUNSOQD-GOHWNWGWSA-N				lincs	LSM-15085;	;formula	C28H43N3O4
chebi:81268				Magnoloside A		CC1OC(OC2C(OCCc3ccc(O)c(O)c3)OC(CO)C(O)C2OC(=O)\\C=C\\c2ccc(O)c(O)c2)C(O)C(O)C1O	InChI=1S/C29H36O15/c1-13-22(36)24(38)25(39)28(41-13)44-27-26(43-21(35)7-4-14-2-5-16(31)18(33)10-14)23(37)20(12-30)42-29(27)40-9-8-15-3-6-17(32)19(34)11-15/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+	624.58710	QLZWUGOYBODRLF-QPJJXVBHSA-N	C29H36O15		chebi:24689		kegg	C17678;	;formula	C29H36O15
chebi:27015				tocoquinone		tocoquinones	2,3,4-trimethyl-6-polyprenylbenzoquinones		chebi:35795		
chebi:27415		chebi:66	chebi:18461		(+-)-2-(4'-isobutylphenyl)propionitrile		PKQKHWNHCKNYSW-UHFFFAOYSA-N	InChI=1S/C13H17N/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11H,8H2,1-3H3	CC(C)Cc1ccc(cc1)C(C)C#N	(+/-)-2-(4'-Isobutylphenyl)propionitrile	2-(4-isobutylphenyl)propanenitrile	2-(4-Isobutylphenyl)propiononitrile	2-(p-isobutylphenyl)propiononitrile	C13H17N	187.28080		chebi:18379		cas	58609-73-7;	;beilstein	2443826;	;kegg	C04469;	;formula	C13H17N
chebi:17864		chebi:1716	chebi:26858	chebi:15200	chebi:9412		taurolithocholic acid sulfate		Taurolithocholate sulfate	TLC-S	3alpha-Sulfatolithocholyltaurine	2-[(24-oxo-3alpha-sulfooxy-5beta-cholan-24-yl)amino]ethanesulfonic acid	C26H45NO8S2	Taurolithocholate 3-sulfate	HSNPMXROZIQAQD-GBURMNQMSA-N	(3alpha-sulfato-5beta-cholan-24-oyl)-2'-aminoethanesulfonate	563.76944	[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O	InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1	Slct-3-sulfate	Taurolithocholic acid 3-sulfate		chebi:16158		beilstein	9174999;	;kegg	C03642;	;hmdb	HMDB02580;	;formula	C26H45NO8S2;	;lipid_maps_instance	LMST05020003;	;cas	15324-65-9;	;reaxys	9174999;	;pmid	894140	24177139	8437507	871063
chebi:97479				2-[(3S,6aR,8R,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide		InChI=1S/C24H35FN2O6S/c25-18-6-9-21(10-7-18)34(30,31)27-14-19(28)15-32-16-23-22(27)11-8-20(33-23)12-24(29)26-13-17-4-2-1-3-5-17/h6-7,9-10,17,19-20,22-23,28H,1-5,8,11-16H2,(H,26,29)/t19-,20+,22+,23-/m0/s1	C24H35FN2O6S	498.610	C1CCC(CC1)CNC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3S(=O)(=O)C4=CC=C(C=C4)F)O	CDWYTZLAFHIRLQ-JVSAHFFESA-N		chebi:35358		lincs	LSM-8858;	;formula	C24H35FN2O6S
chebi:61714				alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P		(GlcN)2 (Kdo)3 (P)2	InChI=1S/C36H62N2O36P2/c37-17-23(50)21(48)15(67-30(17)74-76(61,62)63)7-64-29-18(38)24(51)28(73-75(58,59)60)16(68-29)8-66-35(32(54)55)3-14(22(49)26(71-35)12(44)5-40)69-36(33(56)57)2-10(42)20(47)27(72-36)13(45)6-65-34(31(52)53)1-9(41)19(46)25(70-34)11(43)4-39/h9-30,39-51H,1-8,37-38H2,(H,52,53)(H,54,55)(H,56,57)(H2,58,59,60)(H2,61,62,63)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,34-,35-,36-/m1/s1	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucopyranose	1160.81680	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO	XCQHUPKFPXAXQC-QHJNOUJISA-N	Kdo(2->8)Kdo(2->4)Kdo(2->6)GlcN4P(1->6)GlcN1P	C36H62N2O36P2				kegg	G02970;	;pmid	18272175;	;formula	C36H62N2O36P2
chebi:57905				dehydroepiandrosterone sulfate(1-)		3beta-hydroxyandrost-5-en-17-one 3-sulfate(1-)	InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/p-1/t13-,14-,15-,16-,18-,19-/m0/s1	17-oxoandrost-5-en-3beta-yl sulfate	3beta-sulfooxy-androst-5-en-17-one	367.481	C19H27O5S	3beta-hydroxyandrost-5-en-17-one 3-sulfate anion	CZWCKYRVOZZJNM-USOAJAOKSA-M	C1[C@@]2([C@@]([C@@]3(C(C[C@@H](OS([O-])(=O)=O)CC3)=C1)C)(CC[C@]4([C@]2(CCC4=O)[H])C)[H])[H]		chebi:59696		beilstein	3916013;	;formula	C19H27O5S
chebi:60888				BAPTA		FTEDXVNDVHYDQW-UHFFFAOYSA-N	OC(=O)CN(CC(O)=O)c1ccccc1OCCOc1ccccc1N(CC(O)=O)CC(O)=O	C22H24N2O10	2,2',2'',2'''-[ethane-1,2-diylbis(oxy-2,1-phenylenenitrilo)]tetraacetic acid	InChI=1S/C22H24N2O10/c25-19(26)11-23(12-20(27)28)15-5-1-3-7-17(15)33-9-10-34-18-8-4-2-6-16(18)24(13-21(29)30)14-22(31)32/h1-8H,9-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)	Bapeta	1,2-Bis(o-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid	476.43340	1,2-Bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid		chebi:60892	chebi:35742		cas	85233-19-8;	;reaxys	5192406;	;formula	C22H24N2O10
chebi:90288				Milling yellow 3G (free acid)		InChI=1S/C23H19ClN4O7S2/c1-14-3-10-19(11-4-14)37(33,34)35-18-8-6-17(7-9-18)25-26-22-15(2)27-28(23(22)29)20-12-5-16(24)13-21(20)36(30,31)32/h3-13,29H,1-2H3,(H,30,31,32)	563.006	SZBYBGROZVFLQB-UHFFFAOYSA-N	C23H19ClN4O7S2	Milling yellow 3G acid form	CC1=NN(C(O)=C1N=NC2=CC=C(OS(=O)(=O)C3=CC=C(C)C=C3)C=C2)C4=C(C=C(Cl)C=C4)S(O)(=O)=O	5-chloro-2-[5-hydroxy-3-methyl-4-({4-[(4-methylbenzene-1-sulfonyl)oxy]phenyl}diazenyl)-1H-pyrazol-1-yl]benzene-1-sulfonic acid		chebi:83351	chebi:33555		reaxys	968809;	;formula	C23H19ClN4O7S2
chebi:98546				N-[2-[(2S,5S,6S)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide		C22H25ClN2O7S	496.963	C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)C2=CC3=C(C=C2)OCO3)CO)NS(=O)(=O)C4=CC=C(C=C4)Cl	WVRHSCPXBJSNMQ-DJPFJPOOSA-N	InChI=1S/C22H25ClN2O7S/c23-15-2-5-17(6-3-15)33(28,29)25-18-7-4-16(32-21(18)12-26)9-10-24-22(27)14-1-8-19-20(11-14)31-13-30-19/h1-3,5-6,8,11,16,18,21,25-26H,4,7,9-10,12-13H2,(H,24,27)/t16-,18-,21+/m0/s1				lincs	LSM-9925;	;formula	C22H25ClN2O7S
chebi:45630		chebi:39149	chebi:45628		4-oxopentanoic acid		3-ketobutane-1-carboxylic acid	4-oxovaleric acid	levulinic acid	gamma-ketovaleric acid	4-oxopentanoic acid	3-acetylpropionic acid	beta-acetylpropionic acid	Levulinsaeure	CC(=O)CCC(O)=O	C5H8O3	JOOXCMJARBKPKM-UHFFFAOYSA-N	4-ketovaleric acid	InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)	116.11522	LEVA	levulic acid	Laevulinsaeure	LAEVULINIC ACID		chebi:25799	chebi:39418		wikipedia	Levulinic_acid;	;cas	123-76-2;	;pdbechem	SHF;	;hmdb	HMDB00720;	;gmelin	164703;	;formula	116.11522	C5H8O3;	;lipid_maps_instance	LMFA01060006;	;beilstein	506796;	;drugbank	DB02239;	;reaxys	506796;	;pmid	19246769	16662002	13215009	23627123
chebi:93704				2-phenylethynesulfonamide		181.213	ZZUZYEMRHCMVTB-UHFFFAOYSA-N	InChI=1S/C8H7NO2S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,(H2,9,10,11)	C1=CC=C(C=C1)C#CS(=O)(=O)N	C8H7NO2S				lincs	LSM-4188;	;formula	C8H7NO2S
chebi:65019				methyl indole-3-carboxylate		175.18400	3-methoxycarbonylindole	indole-3-carboxylic acid methyl ester	COC(=O)c1c[nH]c2ccccc12	3-carbomethoxyindole	InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3	QXAUTQFAWKKNLM-UHFFFAOYSA-N	methyl 1H-indole-3-carboxylate	C10H9NO2		chebi:25248		reaxys	142023;	;metacyc	CPDQT-423;	;formula	C10H9NO2;	;pmid	19567706
chebi:108234				N-(4,5-dihydrothiazol-2-yl)-3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]propanamide		InChI=1S/C18H19N3O4S3/c1-24-12-4-3-11(9-13(12)25-2)10-14-16(23)21(18(26)28-14)7-5-15(22)20-17-19-6-8-27-17/h3-4,9-10H,5-8H2,1-2H3,(H,19,20,22)	C18H19N3O4S3	XTEVMDVJWSDMHG-UHFFFAOYSA-N	COC1=C(C=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)NC3=NCCS3)OC	437.560				lincs	LSM-19611;	;formula	C18H19N3O4S3
chebi:100605				N-[(4R,7R,8S)-5-(benzenesulfonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide		InChI=1S/C30H37N3O7S2/c1-21-11-9-10-14-29(21)41(35,36)31-24-15-16-27-26(17-24)30(34)32(4)19-28(39-5)22(2)18-33(23(3)20-40-27)42(37,38)25-12-7-6-8-13-25/h6-17,22-23,28,31H,18-20H2,1-5H3/t22-,23-,28-/m1/s1	CUDOUIJJWFXDCR-MVOZIGHISA-N	C30H37N3O7S2	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=CC=C4	615.764		chebi:24995		lincs	LSM-11979;	;formula	C30H37N3O7S2
chebi:64149				5-nonyloxytryptamine		CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1	InChI=1S/C19H30N2O/c1-2-3-4-5-6-7-8-13-22-17-9-10-19-18(14-17)16(11-12-20)15-21-19/h9-10,14-15,21H,2-8,11-13,20H2,1H3	5-(Nonyloxy)-1H-indole-3-ethanamine	O-nonylserotonin	3-(2-aminoethyl)-5-nonyloxyindole	2-[5-(nonyloxy)-1H-indol-3-yl]ethanamine	5-(Nonyloxy)tryptamine	YHSMSRREJYOGQJ-UHFFFAOYSA-N	C19H30N2O	302.45430		chebi:35618		cas	157798-12-4;	;patent	US5496957;	;lincs	LSM-20005;	;reaxys	7077925;	;formula	C19H30N2O
chebi:72537				sphingomyelin 44:0		C49H101N2O6P	SM 44:0	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	844.7396795999999	sphingomyelin(44:0)	SM(44:0)		chebi:64583		formula	C49H101N2O6P
chebi:115420				3-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		491.602	InChI=1S/C24H33N3O6S/c1-16-13-25-17(2)15-33-22-11-18(9-10-21(22)24(28)27(3)14-23(16)32-5)26-34(29,30)20-8-6-7-19(12-20)31-4/h6-12,16-17,23,25-26H,13-15H2,1-5H3/t16-,17+,23+/m1/s1	HWGKHULHTVQYGT-DGGJZMOXSA-N	C24H33N3O6S	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-26877;	;formula	C24H33N3O6S
chebi:108825				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		C33H40N4O6	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	588.695	InChI=1S/C33H40N4O6/c1-22-19-37(23(2)21-38)32(40)18-25-17-27(34-31(39)16-24-8-6-5-7-9-24)12-15-29(25)43-30(22)20-36(3)33(41)35-26-10-13-28(42-4)14-11-26/h5-15,17,22-23,30,38H,16,18-21H2,1-4H3,(H,34,39)(H,35,41)/t22-,23+,30+/m0/s1	CGYYYKYOQGTOJG-DDFCPOBKSA-N				lincs	LSM-20224;	;formula	C33H40N4O6
chebi:99243				(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-[(3-methoxyphenyl)methyl]-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		584.731	C33H36N4O4S	GIUILNXHKTVBSA-LIIBOVGXSA-N	InChI=1S/C33H36N4O4S/c1-33(2,3)42(40)37-21-26-19-28(32(39)35-20-22-7-5-10-27(17-22)41-4)36-31(30(26)29(37)13-16-38)25-9-6-8-24(18-25)23-11-14-34-15-12-23/h5-12,14-15,17-19,29,38H,13,16,20-21H2,1-4H3,(H,35,39)/t29-,42-/m1/s1	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=NC=C4)C(=O)NCC5=CC(=CC=C5)OC				lincs	LSM-10622;	;formula	C33H36N4O4S
chebi:69189				Grassypeptolide D		C57H81N9O10S2	CC[C@H]1NC(=O)[C@@]2(C)CSC(=N2)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CSC1=N2)[C@@H](C)O	FKVLMCJKLNRPEK-VLPKDPSOSA-N	1116.43700	InChI=1S/C57H81N9O10S2/c1-13-39-49-59-40(30-77-49)51(70)63(10)42(27-32(2)3)47(68)61-45(36(8)67)48(69)58-35(7)34(6)55(74)76-44(29-38-23-18-15-19-24-38)53(72)65(12)46(33(4)5)54(73)66-26-20-25-41(66)52(71)64(11)43(28-37-21-16-14-17-22-37)50-62-57(9,31-78-50)56(75)60-39/h14-19,21-24,32-36,39-46,67H,13,20,25-31H2,1-12H3,(H,58,69)(H,60,75)(H,61,68)/t34-,35-,36-,39-,40+,41+,42-,43+,44+,45-,46+,57-/m1/s1	(2R,5S,9S,12S,18S,21S,24R,25R,28R,31R,34R)-9,21-Dibenzyl-2-ethyl-28-[(1R)-1-hydroxyethyl]-31-isobutyl-18-isopropyl-5,10,19,24,25,32-hexamethyl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetra cyclo[32.2.1.1[5,8].0[12,16]]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone		chebi:35213		pmid	21806012;	;formula	C57H81N9O10S2
chebi:98166				(3S,6aR,8S,10aR)-8-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-hydroxy-N-(2-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		COC1=CC=CC=C1NC(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)N4CCC(CC4)CC5=CC=CC=C5)O	InChI=1S/C31H41N3O6/c1-38-28-10-6-5-9-26(28)32-31(37)34-19-24(35)20-39-21-29-27(34)12-11-25(40-29)18-30(36)33-15-13-23(14-16-33)17-22-7-3-2-4-8-22/h2-10,23-25,27,29,35H,11-21H2,1H3,(H,32,37)/t24-,25-,27+,29-/m0/s1	C31H41N3O6	PLPDORRRKBPITR-WLIZDUGGSA-N	551.675				lincs	LSM-9545;	;formula	C31H41N3O6
chebi:28629		chebi:8377	chebi:26227	chebi:14877		precorrin-8X		C45H60N4O14	(1R-(1alpha,2alpha,3beta,9beta,13alpha,17beta,18alpha,19beta))-2,13,18-tris(carboxymethyl)-4,5,6,7,8,11,12,22-octadehydro-4,5,6,9,10,11,21,22-octahydro-3,5,8,9,13,15,18,19-octamethyl-3,7,12,17-Corrintetrapropanoic acid	Precorrin 8X	InChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1	[H][C@]12N=C(C(C)C3=N[C@@](C)(CC4=N\\C(=C(C)/C5=N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)=C3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O	880.97646	IGCZFSMEIXUSJY-FKUSVXTQSA-N	Precorrin 8	3,3',3'',3'''-[(1R,2S,3S,7S,8S,11S,17R,18R,19R)-2,7,18-tris(carboxymethyl)-1,2,5,7,11,12,15,17-octamethylcorrin-3,8,13,17-tetrayl]tetrapropanoic acid		chebi:26228		cas	139663-56-2;	;kegg	C06408;	;formula	C45H60N4O14
chebi:88673				PI(18:3(9Z,12Z,15Z)/18:1(9Z))		CIBWCGFXPGNENM-BVAWILIRSA-N	Phosphatidylinositol(18:3n3/18:1n9)	1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,37,40-45,48-52H,3-4,6,8-10,12,14-16,21-36H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,20-18-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	1-a-Linolenoyl-2-oleoyl-sn-glycero-3-phosphoinositol	C45H79O13P	PIno(18:3/18:1)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])(O)=O	859.076	Phosphatidylinositol(18:3w3/18:1w9)	Phosphatidylinositol(18:3/18:1)	PI(18:3/18:1)	1-alpha-Linolenoyl-2-oleoyl-sn-glycero-3-phosphoinositol	PIno(18:3w3/18:1w9)	PI(18:3w3/18:1w9)	Phosphatidylinositol(36:4)	PIno(36:4)	PI(36:4)	PIno(18:3n3/18:1n9)	PI(18:3n3/18:1n9)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09864;	;metacyc	Phosphatidylinositols;	;formula	C45H79O13P;	;pmid	20671299
chebi:52469				precorrin-1		InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b32-16-/t24-,41+/m1/s1	Precorrin 1	CJLVUWULFKHGFB-NZCAJUPMSA-N	850.82110	3,3',3'',3'''-[(12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-13-methyl-5,10,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid	C41H46N4O16	C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=N/C1=C\\c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O)c(CCC(O)=O)c1CC(O)=O		chebi:26228		kegg	C15527;	;formula	C41H46N4O16
chebi:70949				N-(2-hydroxyhexacosatetraenoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		4-hydroxy-N-(2-hydroxyhexacosatetraenoyl)-15-methylhexadecasphinganine-1-phosphocholine	495.61020	C48H91N2O8P	CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O		chebi:70776		formula	C48H91N2O8P
chebi:48386				N,N-diethylcyanoacetamide		InChI=1S/C7H12N2O/c1-3-9(4-2)7(10)5-6-8/h3-5H2,1-2H3	140.18300	2-cyano-N,N-diethylacetamide	RYSHIRFTLKZVIH-UHFFFAOYSA-N	CCN(CC)C(=O)CC#N	C7H12N2O	N,N-diethylaminocyanoacetamide		chebi:29347	chebi:80291		patent	WO2005063693;	;formula	C7H12N2O
chebi:91077				PD-153035(1+)		InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)/p+1	361.213	C16H15BrN3O2	N1=C2C(=C(N=C1)[NH2+]C3=CC=CC(=C3)Br)C=C(C(=C2)OC)OC	LSPANGZZENHZNJ-UHFFFAOYSA-O	N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-aminium	PD-153035 cation				formula	C16H15BrN3O2
chebi:77927				nonan-2-one		142.23860	C9H18O	beta-nonanone	Methyl heptyl ketone	CCCCCCCC(C)=O	n-C7H15COCH3	2-nonanone	VKCYHJWLYTUGCC-UHFFFAOYSA-N	NONANONE-2	nonan-2-one	heptyl methyl ketone	Methyl n-heptyl ketone	NSC 14760	beta-Nonanone	InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3		chebi:51867		agr	IND500714276;	;hmdb	HMDB31266;	;formula	C9H18O;	;cas	821-55-6;	;beilstein	1743645;	;pmid	23580469	24441709	24262538	24045155	24621664;	;reaxys	1743645
chebi:70667				(-)-(7'R,8'S)-erythro-carolignan X		C39H40O12	(-)-[(2S,3R)-3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl]-2-methoxyphenoxy]propyl](E)-3-(4-hydroxyphenyl)prop-2-enoate	700.72770	InChI=1S/C39H40O12/c1-46-33-21-27(8-15-30(33)41)11-19-37(43)49-20-4-5-26-9-17-32(35(22-26)48-3)51-36(39(45)28-12-16-31(42)34(23-28)47-2)24-50-38(44)18-10-25-6-13-29(40)14-7-25/h6-19,21-23,36,39-42,45H,4-5,20,24H2,1-3H3/b18-10+,19-11+/t36-,39+/m0/s1	ZLYDRQZJTMLSQL-NZPBQFBHSA-N	COc1cc(\\C=C\\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\\C=C\\c3ccc(O)cc3)[C@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O				formula	C39H40O12
chebi:131076				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide		724.833	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	CBAAPWVHONFTKW-KOVGSKFNSA-N	InChI=1S/C35H47F3N4O7S/c1-22-18-42(23(2)21-43)34(44)30-17-29(40-50(45,46)33-25(4)39-49-26(33)5)14-15-31(30)48-24(3)9-7-8-16-47-32(22)20-41(6)19-27-10-12-28(13-11-27)35(36,37)38/h10-15,17,22-24,32,40,43H,7-9,16,18-21H2,1-6H3/t22-,23+,24-,32-/m1/s1	C35H47F3N4O7S		chebi:24995		lincs	LSM-42624;	;formula	C35H47F3N4O7S
chebi:109094				4-[2-[(2,5-dioxo-1-phenyl-4-imidazolidinylidene)methyl]-1-pyrrolyl]benzoic acid		C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=CN3C4=CC=C(C=C4)C(=O)O)NC2=O	C21H15N3O4	373.362	InChI=1S/C21H15N3O4/c25-19-18(22-21(28)24(19)16-5-2-1-3-6-16)13-17-7-4-12-23(17)15-10-8-14(9-11-15)20(26)27/h1-13H,(H,22,28)(H,26,27)	SSHMKHPXXGTLGA-UHFFFAOYSA-N				lincs	LSM-20492;	;formula	C21H15N3O4
chebi:80914				6,6'-Dibromoindigotin		InChI=1S/C16H8Br2N2O2/c17-7-1-3-9-11(5-7)19-13(15(9)21)14-16(22)10-4-2-8(18)6-12(10)20-14/h1-6,19-20H/b14-13+	6,6'-Dibromoindigo	ZVAPIIDBWWULJN-BUHFOSPRSA-N	420.05500	C16H8Br2N2O2	Brc1ccc2C(=O)\\C(Nc2c1)=C1/Nc2cc(Br)ccc2C1=O				cas	19201-53-7;	;kegg	C17084;	;formula	C16H8Br2N2O2
chebi:96673				N-[[(2R,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO	571.687	C29H37N3O7S	BLVPPUGYXWKWFY-UZINWLIJSA-N	InChI=1S/C29H37N3O7S/c1-20-17-32(21(2)19-33)28(34)25-15-22(11-14-29(35)12-5-6-13-29)16-30-27(25)39-26(20)18-31(3)40(36,37)24-9-7-23(38-4)8-10-24/h7-10,15-16,20-21,26,33,35H,5-6,12-13,17-19H2,1-4H3/t20-,21+,26-/m0/s1		chebi:35358		lincs	LSM-8052;	;formula	C29H37N3O7S
chebi:106615				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		IIWCVUJRFUKBIA-LLGFUMIMSA-N	InChI=1S/C22H37N3O5S/c1-7-11-25-13-16(3)21(29-6)14-24(5)22(26)19-12-18(23-31(27,28)8-2)9-10-20(19)30-15-17(25)4/h9-10,12,16-17,21,23H,7-8,11,13-15H2,1-6H3/t16-,17+,21-/m1/s1	C22H37N3O5S	CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@@H]1C)C)OC)C	455.613		chebi:24995		lincs	LSM-17973;	;formula	C22H37N3O5S
chebi:20745				(2Z,4Z)-3,8,8-trichloro-7-(4-chlorophenyl)-2-hydroxy-6-oxoocta-2,4,7-trienoate		UTGDEXKGRFRGPM-ZGCJARKRSA-M	(2Z,4Z)-3,8,8-trichloro-7-(4-chlorophenyl)-2-hydroxy-6-oxoocta-2,4,7-trienoate	381.01500	C14H7Cl4O4	InChI=1S/C14H8Cl4O4/c15-8-3-1-7(2-4-8)11(13(17)18)10(19)6-5-9(16)12(20)14(21)22/h1-6,20H,(H,21,22)/p-1/b6-5-,12-9-	6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2Z,4Z,7-trienoate	O\\C(C([O-])=O)=C(Cl)\\C=C/C(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1		chebi:35976	chebi:36059		um-bbd_compid	c0415;	;formula	C14H7Cl4O4
chebi:110460				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		455.504	C24H29N3O6	RNEATWJSKJKSLU-VARILPKDSA-N	CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)OC	InChI=1S/C24H29N3O6/c1-27(2)22(29)12-17-11-19-18-10-15(6-9-20(18)33-23(19)21(13-28)32-17)26-24(30)25-14-4-7-16(31-3)8-5-14/h4-10,17,19,21,23,28H,11-13H2,1-3H3,(H2,25,26,30)/t17-,19-,21+,23+/m0/s1				lincs	LSM-21907;	;formula	C24H29N3O6
chebi:133230				(R)-imazamox-ammonium		ammonium 5-(methoxymethyl)-2-[(4R)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylate	322.360	GNZZHGJSMCDMBU-XFULWGLBSA-N	C15H22N4O4	C1(=NC=C(C=C1C(=O)[O-])COC)C2=NC([C@@](N2)(C)C(C)C)=O.[NH4+]	ammonium 2-[(4R)-4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]-5-(methoxymethyl)nicotinate	InChI=1S/C15H19N3O4.H3N/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4;/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21);1H3/t15-;/m1./s1				formula	C15H22N4O4
chebi:67661				Isoadenolin J		GSKRIVQTOXDITI-PVROYMNUSA-N	C22H28O7	404.45350	[H][C@]12CC=C3[C@@]45CO[C@@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@@H]1O)C(=O)C2=C	1alpha-acetoxy-6beta,7beta,14beta-trihydroxy-7alpha,20-epoxy-ent-kaur-9(11),16-dien-15-one	InChI=1S/C22H28O7/c1-10-12-5-6-13-20-9-28-22(27,21(13,16(10)24)17(12)25)18(26)15(20)19(3,4)8-7-14(20)29-11(2)23/h6,12,14-15,17-18,25-27H,1,5,7-9H2,2-4H3/t12-,14+,15-,17-,18+,20-,21+,22+/m1/s1				pmid	21534539;	;formula	C22H28O7
chebi:115973				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C19H31N3O5S	413.533	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@@H]([C@@H](CN(C2=O)C)OC)C)C	InChI=1S/C19H31N3O5S/c1-6-28(24,25)21-15-7-8-17-16(9-15)19(23)22(4)11-18(26-5)13(2)10-20-14(3)12-27-17/h7-9,13-14,18,20-21H,6,10-12H2,1-5H3/t13-,14+,18+/m0/s1	IWUYHSCDOFQSQQ-PMUMKWKESA-N		chebi:24995		lincs	LSM-27429;	;formula	C19H31N3O5S
chebi:88375				3-Methyl-1-penten-3-ol		3-methylpent-1-en-3-ol	C=CC(C)(CC)O	100.159	InChI=1S/C6H12O/c1-4-6(3,7)5-2/h4,7H,1,5H2,2-3H3	C6H12O	HFYAEUXHCMTPOL-UHFFFAOYSA-N		chebi:26878		hmdb	HMDB61882;	;pmid	988687	1175253	24421258	23166622	4694344	22316013;	;formula	C6H12O
chebi:106508				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(5-pyrimidinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C25H35N5O4/c1-6-24(31)28-20-7-8-21-22(9-20)34-15-18(3)30(13-19-10-26-16-27-11-19)12-17(2)23(33-5)14-29(4)25(21)32/h7-11,16-18,23H,6,12-15H2,1-5H3,(H,28,31)/t17-,18+,23-/m1/s1	GKKKBEGITMWCFG-IEGUWTFLSA-N	469.577	C25H35N5O4	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CN=CN=C3)C)OC)C		chebi:24995		lincs	LSM-17866;	;formula	C25H35N5O4
chebi:92397				4-(3,5-difluoroanilino)-6-(2,2-difluoroethylamino)-1,3,5-triazine-2-carbonitrile		InChI=1S/C12H8F4N6/c13-6-1-7(14)3-8(2-6)19-12-21-10(4-17)20-11(22-12)18-5-9(15)16/h1-3,9H,5H2,(H2,18,19,20,21,22)	C12H8F4N6	VCHWTZGSALOUAW-UHFFFAOYSA-N	312.226	C1=C(C=C(C=C1F)F)NC2=NC(=NC(=N2)C#N)NCC(F)F				lincs	LSM-2494;	;formula	C12H8F4N6
chebi:107113				N-[(1,2-dihydroacenaphthylen-5-ylamino)-sulfanylidenemethyl]-2-phenoxyacetamide		C1CC2=CC=CC3=C(C=CC1=C23)NC(=S)NC(=O)COC4=CC=CC=C4	362.447	C21H18N2O2S	JRCCYPPFRKKNHT-UHFFFAOYSA-N	InChI=1S/C21H18N2O2S/c24-19(13-25-16-6-2-1-3-7-16)23-21(26)22-18-12-11-15-10-9-14-5-4-8-17(18)20(14)15/h1-8,11-12H,9-10,13H2,(H2,22,23,24,26)				lincs	LSM-18467;	;formula	C21H18N2O2S
chebi:76134				[4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->2)-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->]n		Ab52epitope	(C47H72N10O28)n	[4)-alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN-(1->3)-beta-D-QuipNAc-(1->2)-beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN-(1->]n				formula	(C47H72N10O28)n
chebi:125673				(4R)-2-oxo-4-thiazolidinecarboxylic acid		147.154	InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m0/s1	C4H5NO3S	BMLMGCPTLHPWPY-REOHCLBHSA-N	C1[C@H](NC(=O)S1)C(=O)O				lincs	LSM-37240;	;formula	C4H5NO3S
chebi:52813				C7-indocyanine cation		437.63890	C31H37N2	InChI=1S/C31H37N2/c1-7-32-26-20-16-14-18-24(26)30(3,4)28(32)22-12-10-9-11-13-23-29-31(5,6)25-19-15-17-21-27(25)33(29)8-2/h9-23H,7-8H2,1-6H3/q+1	1-ethyl-2-[7-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3,3-dimethyl-3H-indolium	YHNWVIARBYOXLM-UHFFFAOYSA-N	[H]C(=CC([H])=CC([H])=C1N(CC)c2ccccc2C1(C)C)C=C([H])C1=[N+](CC)c2ccccc2C1(C)C				formula	C31H37N2
chebi:114618				3-[2-[bis(phenylmethyl)amino]-4-oxo-3-pyrido[1,2-a]pyrimidinyl]-2-cyano-N-methyl-2-propenamide		InChI=1S/C27H23N5O2/c1-29-26(33)22(17-28)16-23-25(30-24-14-8-9-15-32(24)27(23)34)31(18-20-10-4-2-5-11-20)19-21-12-6-3-7-13-21/h2-16H,18-19H2,1H3,(H,29,33)	CNC(=O)C(=CC1=C(N=C2C=CC=CN2C1=O)N(CC3=CC=CC=C3)CC4=CC=CC=C4)C#N	C27H23N5O2	449.505	LYMGYWLJIICTTO-UHFFFAOYSA-N				lincs	LSM-26080;	;formula	C27H23N5O2
chebi:71838				phosphatidylethanolamine O-32:6 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	phosphatidylethanolamine(O-32:6)	PE O-32:6	PE(O-32:6)	C37H64NO7P	665.8803		chebi:68488		formula	C37H64NO7P
chebi:107602				2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide		InChI=1S/C19H22N4O3S/c1-12-4-6-15(8-13(12)2)22-18(24)11-26-16-7-5-14(9-17(16)25-3)10-21-23-19(20)27/h4-10H,11H2,1-3H3,(H,22,24)(H3,20,23,27)	CSTULWDXJNUOOL-UHFFFAOYSA-N	CC1=C(C=C(C=C1)NC(=O)COC2=C(C=C(C=C2)C=NNC(=S)N)OC)C	C19H22N4O3S	386.470		chebi:13248		lincs	LSM-18958;	;formula	C19H22N4O3S
chebi:7855				oxyayanin B		5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one	360.31480	3',5,6-trihydroxy-3,4',7-trimethoxyflavone	UQBUUCDVKDSHCE-UHFFFAOYSA-N	COc1ccc(cc1O)-c1oc2cc(OC)c(O)c(O)c2c(=O)c1OC	InChI=1S/C18H16O8/c1-23-10-5-4-8(6-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3	C18H16O8		chebi:27124		cas	548-74-3;	;kegg	C10116;	;knapsack	C00004696;	;formula	C18H16O8;	;reaxys	352506
chebi:112290				2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]thio]-N-(5-methyl-2-thiazolyl)acetamide		472.585	InChI=1S/C25H20N4O2S2/c1-16-14-27-25(33-16)29-23(30)15-32-24-21(13-26)20(17-6-4-3-5-7-17)12-22(28-24)18-8-10-19(31-2)11-9-18/h3-12,14H,15H2,1-2H3,(H,27,29,30)	OELVQMYGEQHUAE-UHFFFAOYSA-N	C25H20N4O2S2	CC1=CN=C(S1)NC(=O)CSC2=C(C(=CC(=N2)C3=CC=C(C=C3)OC)C4=CC=CC=C4)C#N				lincs	LSM-23702;	;formula	C25H20N4O2S2
chebi:478164		chebi:473919	chebi:3486		cefepime		Cefepime	C19H24N6O5S2	(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1-methylpyrrolidinium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	cefepima	480.56100	cefepime	7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(1-methylpyrrolidinium-1-yl)methyl]-3,4-didehydrocepham-4-carboxylate	cefepimum	InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1	HVFLCNVBZFFHBT-ZKDACBOMSA-N	[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O		chebi:23066	chebi:36816		wikipedia	Cefepime;	;cas	88040-23-7;	;kegg	D02376	C08111;	;formula	480.56100	C19H24N6O5S2;	;drugbank	DB01413;	;beilstein	7453587;	;patent	DE3307550	US4406899;	;pmid	15830071	11280610	11260566	17448937	21425867	11964152	15980347	11910959	11328792	18717040	17214092	14642333	17625777	18651542	11306793	16705389	19304881	16207962	11191931	15303411	14628573	15494381	11179650	11442796	11084674	18154532	16650951	18673128	17042189	15978309	11431192	16930923	11864944	19053894	17323865	12848746	18025111	11303846;	;reaxys	7453587
chebi:93294				4-[(1-methyl-2-oxo-4-quinolinyl)oxy]-N-[3-(methylthio)phenyl]butanamide		C21H22N2O3S	LDFPXLXFQZBETF-UHFFFAOYSA-N	382.478	InChI=1S/C21H22N2O3S/c1-23-18-10-4-3-9-17(18)19(14-21(23)25)26-12-6-11-20(24)22-15-7-5-8-16(13-15)27-2/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,22,24)	CN1C2=CC=CC=C2C(=CC1=O)OCCCC(=O)NC3=CC(=CC=C3)SC				lincs	LSM-3646;	;formula	C21H22N2O3S
chebi:128929				(6S,7R,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C18H22N2O2/c21-11-16-18(15-9-19-10-17(22)20(15)16)14-7-5-13(6-8-14)12-3-1-2-4-12/h3,5-8,15-16,18-19,21H,1-2,4,9-11H2/t15-,16-,18-/m1/s1	BAFUBLVGEUEBCN-JFIYKMOQSA-N	C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CNCC(=O)N4[C@@H]3CO	C18H22N2O2	298.380				lincs	LSM-40481;	;formula	C18H22N2O2
chebi:32391				gamma-linolenate		(6,9,12)-linolenate	cis-Delta(6,9,12)-octadecatrienoate	277.42170	VZCCETWTMQHEPK-QNEBEIHSSA-M	all-cis-6,9,12-octadecatrienoate	C18H29O2	6-cis,9-cis,12-cis-octadecatrienoate	(6Z,9Z,12Z)-octadecatrienoate	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-,13-12-	gamolenate	CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC([O-])=O	(6Z,9Z,12Z)-octadeca-6,9,12-trienoate		chebi:133790		pmid	17513402	15513825	16567086;	;formula	C18H29O2;	;metacyc	CPD-8117
chebi:122888				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCCC5=CC=CC=C5	InChI=1S/C27H32N2O5/c30-16-24-27-22(14-20(33-24)15-25(31)28-11-10-17-4-2-1-3-5-17)21-13-19(8-9-23(21)34-27)29-26(32)12-18-6-7-18/h1-5,8-9,13,18,20,22,24,27,30H,6-7,10-12,14-16H2,(H,28,31)(H,29,32)/t20-,22+,24+,27-/m1/s1	464.554	YWCZLJIWAJYPHK-LQZFSELZSA-N	C27H32N2O5				lincs	LSM-34331;	;formula	C27H32N2O5
chebi:65068				6'''-oxoneomycin C(5+)		InChI=1S/C23H43N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h3,5-23,30-36H,1-2,4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1	618.65230	[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O	ISQZALIQHGXYSL-VZXHOKRSSA-S	6'''-deamino-6'''-oxoneomycin C	(1R,2R,3S,4R,6S)-4,6-diammonio-2-{[3-O-(2-ammonio-2-deoxy-alpha-D-gluco-hexodialdo-1,5-pyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diammonio-2,6-dideoxy-alpha-D-glucopyranoside	C23H48N5O14				formula	C23H48N5O14
chebi:15594		chebi:11887	chebi:20196		3-propylmalate(2-)		174.15130	2-hydroxy-3-propylbutanedioate	2-hydroxy-3-propylsuccinate	InChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2	C7H10O5	LOLHYFQEDPGSHZ-UHFFFAOYSA-L	CCCC(C(O)C([O-])=O)C([O-])=O		chebi:28965		kegg	C02123;	;formula	C7H10O5
chebi:77790				(R)-tetrindole hydrochloride		(3aR)-8-cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole hydrochloride	(R)-(-)-tetrindole hydrochloride	Cl.C1CCC(CC1)c1ccc2n3CCN[C@@H]4CCCc(c34)c2c1	(R)-tetrindole.HCl	InChI=1S/C20H26N2.ClH/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18;/h9-10,13-14,18,21H,1-8,11-12H2;1H/t18-;/m1./s1	(3aR)-8-cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazol-3-ium chloride	NDSGWNVNYIVEKU-GMUIIQOCSA-N	(R)-(-)-tetrindole.HCl	(R)-(-)-tetrindole monohydrochloride	C20H27ClN2	(R)-tetrindole monohydrochloride	330.89500				reaxys	7419703;	;formula	C20H27ClN2
chebi:117132				4-[[5-chloro-3-methyl-1-(4-methylphenyl)-4-pyrazolyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione		InChI=1S/C15H15ClN6S/c1-9-4-6-12(7-5-9)22-14(16)13(10(2)20-22)8-17-21-11(3)18-19-15(21)23/h4-8H,1-3H3,(H,19,23)	346.839	JEOLTHPUTVBPRV-UHFFFAOYSA-N	C15H15ClN6S	CC1=CC=C(C=C1)N2C(=C(C(=N2)C)C=NN3C(=NNC3=S)C)Cl				lincs	LSM-28581;	;formula	C15H15ClN6S
chebi:53391				poly(3-hydroxyvalerate)		poly(3-hydroxy valerate)	poly[oxy(1-ethyl-3-oxopropane-1,3-diyl)]	(C5H8O2)n				cas	83120-66-5;	;formula	(C5H8O2)n
chebi:45013				2-phospho-L-lactic acid		InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m0/s1	L-PHOSPHOLACTATE	CSZRNWHGZPKNKY-REOHCLBHSA-N	L-phospholactic acid	(2S)-2-phospholactic acid	phospho-L-lactic acid	170.05780	(2S)-2-(phosphonooxy)propanoic acid	C[C@H](OP(O)(O)=O)C(O)=O	C3H7O6P		chebi:36952	chebi:340863		pdbechem	PEQ;	;kegg	C19156;	;formula	C3H7O6P;	;beilstein	1725493;	;drugbank	DB01733;	;pmid	19236052
chebi:98176				2-[(3S,6aS,8R,10aS)-1-(cyclopentylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide		QGGFARYSPQJNIH-JSXRDJHFSA-N	C22H41N3O4	411.579	CN(C)CCCNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2CC3CCCC3)O	InChI=1S/C22H41N3O4/c1-24(2)11-5-10-23-22(27)12-19-8-9-20-21(29-19)16-28-15-18(26)14-25(20)13-17-6-3-4-7-17/h17-21,26H,3-16H2,1-2H3,(H,23,27)/t18-,19+,20-,21+/m0/s1				lincs	LSM-9555;	;formula	C22H41N3O4
chebi:52690				2',7'-bis-(2-carboxyethyl)-5-carboxyfluorescein		C27H20O11	InChI=1S/C27H20O11/c28-19-10-21-17(7-12(19)2-5-23(30)31)25(15-4-1-14(26(34)35)9-16(15)27(36)37)18-8-13(3-6-24(32)33)20(29)11-22(18)38-21/h1,4,7-11,28H,2-3,5-6H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)	4-[2,7-bis(2-carboxyethyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl]benzene-1,3-dicarboxylic acid	WPJWCCYXUYHUIE-UHFFFAOYSA-N	OC(=O)CCc1cc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3cc(CCC(O)=O)c(=O)cc3oc2cc1O	520.44110				beilstein	8815638;	;reaxys	8815638;	;formula	C27H20O11
chebi:124553				(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		C26H35N3O5	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	InChI=1S/C26H35N3O5/c1-17-12-29(18(2)15-30)26(31)21-11-20(27(3)4)7-9-22(21)34-25(17)14-28(5)13-19-6-8-23-24(10-19)33-16-32-23/h6-11,17-18,25,30H,12-16H2,1-5H3/t17-,18-,25-/m0/s1	MBHGKJGFOSPGKL-RPPIVITFSA-N	469.574				lincs	LSM-35995;	;formula	C26H35N3O5
chebi:31845				Midecamycin		Midecamycin	C41H67NO15				cas	35457-80-8;	;kegg	D01339;	;formula	C41H67NO15
chebi:88051				aplysiatoxins				chebi:25106		formula	
chebi:72914				cardiolipin 76:8(2-)		C85H148O17P2	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	1504.0219	CL 76:8		chebi:62237		pmid	18454555	18373617	18703489;	;formula	C85H148O17P2
chebi:96378				3-(1,3-benzodioxol-5-yl)-1-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		OYKBHWDUAQJSNT-PHVLTXCSSA-N	InChI=1S/C30H32N4O7S/c1-20-16-34(21(2)18-35)42(37,38)29-9-6-23(5-4-22-10-12-31-13-11-22)14-27(29)41-28(20)17-33(3)30(36)32-24-7-8-25-26(15-24)40-19-39-25/h6-15,20-21,28,35H,16-19H2,1-3H3,(H,32,36)/t20-,21+,28-/m1/s1	592.665	C30H32N4O7S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO				lincs	LSM-7757;	;formula	C30H32N4O7S
chebi:57245				2-deoxy-D-glucono-1,5-lactone		162.14060	DBXNZGWNBVNDSO-KODRXGBYSA-N	(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-one	C6H10O5	InChI=1S/C6H10O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-4,6-8,10H,1-2H2/t3-,4-,6+/m1/s1	OC[C@H]1OC(=O)C[C@@H](O)[C@@H]1O	(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one		chebi:57246		beilstein	8051565;	;formula	C6H10O5
chebi:214480				loracarbef zwitterion		7beta-[(2R)-2-ammonio-2-phenylacetyl]nitrilo-3-chloro-3,4-didehydrocepham-4-carboxylate	JAPHQRWPEGVNBT-UTUOFQBUSA-N	(6R,7S)-7-{[(2R)-2-ammonio-2-phenylacetyl]amino}-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	349.76900	[NH3+][C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1	C16H16ClN3O4	InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1	loracarbef		chebi:55504		wikipedia	Loracarbef;	;formula	C16H16ClN3O4
chebi:70384				rabdosichuanin A		InChI=1S/C22H30O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)28-10-22(17)15(9-23)20(3,4)6-5-16(22)29-12(2)24/h9,11,13-17,25H,5-8,10H2,1-4H3/t11-,13-,14+,15-,16+,17-,21+,22+/m1/s1	[H][C@@]12C[C@H](O)[C@@]3([H])[C@]4(COC(=O)[C@]3(C1)C(=O)[C@@H]2C)[C@H](CCC(C)(C)[C@H]4C=O)OC(C)=O	406.46940	FOZIRCRTSCHOHT-TUXYLBHMSA-N	C22H30O7		chebi:18946		pmid	20949916;	;formula	C22H30O7
chebi:2220		chebi:13615		6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside		6-O-(beta-D-xylosyl)-beta-D-glucoside	O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O[*])[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	C11H19O10R	a 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside				metacyc	ALPHA-6-O-BETA-D-XYLOPYRANOSYL-BETA-D-;	;formula	C11H19O10R
chebi:87356				(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate(3-)		(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate	FSCYHDCTHRVSKN-DJNGBRKISA-K	C50H81O7P2	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O	InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39-	856.12310				metacyc	CPD-11984;	;formula	C50H81O7P2
chebi:119611				LSM-31057		InChI=1S/C24H38N2O5S/c1-5-6-20-7-8-24-22(13-20)31-23(16-25(4)15-21-9-11-30-12-10-21)18(2)14-26(19(3)17-27)32(24,28)29/h5-8,13,18-19,21,23,27H,9-12,14-17H2,1-4H3/t18-,19+,23+/m0/s1	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)CC3CCOCC3)C)[C@H](C)CO	PJAYKLYFYLNPHZ-YCRNBWNJSA-N	466.636	C24H38N2O5S				lincs	LSM-31057;	;formula	C24H38N2O5S
chebi:32199				tetracenomycin B2		methyl 3,10,12-trihydroxy-8-methoxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylate	IPQJRJBZGLDTMW-UHFFFAOYSA-N	InChI=1S/C22H16O8/c1-8-15-9(5-13(23)16(8)22(28)30-3)4-11-18(20(15)26)21(27)17-12(19(11)25)6-10(29-2)7-14(17)24/h4-7,23-24,26H,1-3H3	C22H16O8	Tetracenomycin B2	COC(=O)c1c(O)cc2cc3C(=O)c4cc(OC)cc(O)c4C(=O)c3c(O)c2c1C	408.35764		chebi:51286	chebi:25248		beilstein	5459754;	;kegg	C12378;	;formula	C22H16O8
chebi:83492				perfluorohexanoic acid		2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoic acid	C6HF11O2	PXUULQAPEKKVAH-UHFFFAOYSA-N	InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)	OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	undecafluorohexanoic acid	314.05340		chebi:35551		cas	307-24-4;	;pmid	24768527	25377447	24113473	24158108;	;formula	C6HF11O2;	;reaxys	1805852
chebi:95531				3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		477.558	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)N=N2)[C@@H](C)CO	InChI=1S/C22H35N7O5/c1-14-9-29(15(2)12-30)20(31)7-6-8-28-10-18(24-26-28)13-33-19(14)11-27(5)22(32)23-21-16(3)25-34-17(21)4/h10,14-15,19,30H,6-9,11-13H2,1-5H3,(H,23,32)/t14-,15-,19-/m0/s1	C22H35N7O5	ZMFVFBQYBHAIKE-DOXZYTNZSA-N		chebi:24995		lincs	LSM-6910;	;formula	C22H35N7O5
chebi:130615				4-[4-[(1R,5S)-6-[(3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile		BJLUEZLHFPNGIB-IQCGEYIDSA-N	C26H25N3O	395.497	InChI=1S/C26H25N3O/c1-30-23-4-2-3-19(13-23)17-29-24-15-28-16-25(29)26(24)22-11-9-21(10-12-22)20-7-5-18(14-27)6-8-20/h2-13,24-26,28H,15-17H2,1H3/t24-,25+,26?	COC1=CC=CC(=C1)CN2[C@@H]3CNC[C@H]2C3C4=CC=C(C=C4)C5=CC=C(C=C5)C#N		chebi:18379		lincs	LSM-42164;	;formula	C26H25N3O
chebi:62862				tetramyristoyl cardiolipin		CCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC	SDCJNZZAOLRVCP-GTOSQJSUSA-N	1241.63330	(17R,29R)-20,23,26-trihydroxy-20,26-dioxido-14,32-dioxo-15,19,21,25,27,31-hexaoxa-20lambda(5),26lambda(5)-diphosphapentatetracontane-17,29-diyl ditetradecanoate	tetramyristoylcardiolipin	1,1'2,2'-tetramyristoyl cardiolipin	InChI=1S/C65H126O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-62(67)75-55-60(81-64(69)51-47-43-39-35-31-27-23-19-15-11-7-3)57-79-83(71,72)77-53-59(66)54-78-84(73,74)80-58-61(82-65(70)52-48-44-40-36-32-28-24-20-16-12-8-4)56-76-63(68)50-46-42-38-34-30-26-22-18-14-10-6-2/h59-61,66H,5-58H2,1-4H3,(H,71,72)(H,73,74)/t60-,61-/m1/s1	1',3'-bis[1,2-bis(tetradecanoyl)-sn-glycero-3-phospho]-sn-glycerol	1,1'2,2'-tetramyristoylcardiolipin	C65H126O17P2		chebi:28494	chebi:87691		patent	MX2008010826	US2010323000	KR20090007558	WO2007100808;	;pmid	20451316	19406017	19965604	21182822	15909540	2713413	17293402	16105667	19180361	15233408	21256109	18206648	21389252	10882668;	;formula	C65H126O17P2;	;reaxys	6130339
chebi:35486				maleate ester		maleate esters		chebi:51702		
chebi:62293				beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo		C46H79N2O40P	2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl-(1->2)-(5R)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->5)-[(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranonosyl-(2->4)]-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranosonic acid	beta-D-Glc-(1->4)-[alpha-D-GlcNAc-(1->2)-3-PEA-L-alpha-D-Hep-(1->3)]-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo	1331.08260	InChI=1S/C46H79N2O40P/c1-12(55)48-21-25(64)23(62)19(10-53)77-39(21)84-38-36(88-89(74,75)76-3-2-47)28(67)30(14(57)6-49)79-42(38)82-35-29(68)41(80-32(16(59)8-51)37(35)83-40-27(66)26(65)24(63)20(11-54)78-40)81-34-18(5-45(73,43(69)70)86-33(34)17(60)9-52)85-46(44(71)72)4-13(56)22(61)31(87-46)15(58)7-50/h13-42,49-54,56-68,73H,2-11,47H2,1H3,(H,48,55)(H,69,70)(H,71,72)(H,74,75)/t13-,14+,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29+,30-,31-,32-,33-,34-,35-,36+,37-,38+,39-,40+,41-,42-,45-,46-/m1/s1	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-(5R)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->5)-[(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranonosyl-(2->4)]-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranosonic acid	ZZVMAWLJAIJQGY-QZUVMWMMSA-N	[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO				pmid	11854213;	;formula	C46H79N2O40P
chebi:111197				N,2,3-triphenyl-2-propenamide		299.367	InChI=1S/C21H17NO/c23-21(22-19-14-8-3-9-15-19)20(18-12-6-2-7-13-18)16-17-10-4-1-5-11-17/h1-16H,(H,22,23)	C1=CC=C(C=C1)C=C(C2=CC=CC=C2)C(=O)NC3=CC=CC=C3	LRWGRVABKCHCSI-UHFFFAOYSA-N	C21H17NO				lincs	LSM-22653;	;formula	C21H17NO
chebi:70820				cob(II)yrinic acid c monoamide		937.91680	C45H60CoN5O13	InChI=1S/C45H61N5O13.Co/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1	NJNUXMOGJWUPPV-OKJGWHJPSA-M	[H][C@@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(O)=O)[C@@H]8CCC(O)=O)[Co--]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(O)=O)C(C)(C)[C@@H]4CCC(O)=O		chebi:33906		pmid	15311923;	;formula	C45H60CoN5O13
chebi:70656				7-hydroxy-5-methoxy-6,8-dimethylflavone		296.31720	InChI=1S/C18H16O4/c1-10-16(20)11(2)18-15(17(10)21-3)13(19)9-14(22-18)12-7-5-4-6-8-12/h4-9,20H,1-3H3	7-hydroxy-5-methoxy-6,8-dimethyl-2-phenyl-4H-chromen-4-one	NXIOJDXYHLKSSC-UHFFFAOYSA-N	C18H16O4	COc1c(C)c(O)c(C)c2oc(cc(=O)c12)-c1ccccc1		chebi:25401		pmid	20886838;	;formula	C18H16O4;	;reaxys	21040400
chebi:106201				1-[[(2S,3R)-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		InChI=1S/C25H33FN4O4/c1-5-10-27-25(33)29(4)14-22-16(2)13-30(17(3)15-31)24(32)20-11-18(12-28-23(20)34-22)19-8-6-7-9-21(19)26/h6-9,11-12,16-17,22,31H,5,10,13-15H2,1-4H3,(H,27,33)/t16-,17-,22-/m1/s1	CCCNC(=O)N(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC=C3F)[C@H](C)CO)C	472.553	OSFPASGWEYOZJM-DRSNIGMVSA-N	C25H33FN4O4				lincs	LSM-17562;	;formula	C25H33FN4O4
chebi:100368				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		InChI=1S/C28H29ClN2O7S/c1-36-20-3-2-4-22(12-20)39(34,35)31-19-9-10-25-23(11-19)24-13-21(37-26(16-32)28(24)38-25)14-27(33)30-15-17-5-7-18(29)8-6-17/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24+,26+,28-/m1/s1	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	XHFXJTPXFPIUNX-HWMSKCLUSA-N	573.059	C28H29ClN2O7S		chebi:35358		lincs	LSM-11743;	;formula	C28H29ClN2O7S
chebi:61668				oroxylin A		InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3	C16H12O5	COc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1	284.26350	5,7-dihydroxy-6-methoxy-2-phenyl-4H-chromen-4-one	LKOJGSWUMISDOF-UHFFFAOYSA-N	baicalein 6-methyl ether	5,7-dihydroxy-6-methoxyflavone	5,7-dihydroxy-6-methoxy-2-phenyl-4H-1-benzopyran-4-one		chebi:25401		wikipedia	Oroxylin_A;	;formula	C16H12O5;	;lipid_maps_instance	LMPK12111096;	;cas	480-11-5;	;reaxys	281274;	;metacyc	CPD-12734;	;pmid	22366656	23371806	22560876	12818372	23238475
chebi:6692				Marasmic acid		InChI=1S/C15H18O4/c1-13(2)4-8-3-9(6-16)14-7-15(14,10(8)5-13)12(18)19-11(14)17/h3,6,8,10-11,17H,4-5,7H2,1-2H3/t8-,10+,11?,14+,15-/m1/s1	CC1(C)C[C@H]2C=C(C=O)[C@]34C[C@@]3([C@H]2C1)C(=O)OC4O	C15H18O4	262.302	BIUVCPLWWOLECJ-LIHVSQBMSA-N	Marasmic acid		chebi:18946		cas	2212-99-9;	;kegg	C09701;	;knapsack	C00003164;	;formula	C15H18O4
chebi:27914		chebi:24642	chebi:5789		hydrogenobyrinic acid a,c-diamide		InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1	Hydrogenobyrinate a,c diamide	hydrogenobyrinic acid a,c-diamide	C45H62N6O12	Hydrogenobyrinic acid a,c diamide	879.00702	JJMDOVLPFPOLFZ-IPUCCYEASA-N	[H][C@]12N=C(\\C(C)=C3/N=C(/C=C4\\N=C(\\C(C)=C5/N[C@]1(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O	Hydrogenobyrinic acid a,c-diamide	Hydrogenobyrinate diamide		chebi:26228		beilstein	5227717;	;kegg	C06503;	;formula	C45H62N6O12
chebi:98108				2-[(2R,4aR,12aS)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-phenylphenyl)methyl]acetamide		IPBHQWGLWRAHKP-OROMBRFGSA-N	563.667	InChI=1S/C30H33N3O6S/c1-33-26-14-13-24(17-29(34)31-18-20-8-10-22(11-9-20)21-6-4-3-5-7-21)39-28(26)19-38-27-15-12-23(32-40(2,36)37)16-25(27)30(33)35/h3-12,15-16,24,26,28,32H,13-14,17-19H2,1-2H3,(H,31,34)/t24-,26-,28-/m1/s1	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	C30H33N3O6S				lincs	LSM-9487;	;formula	C30H33N3O6S
chebi:30923		chebi:20375	chebi:1838		4-hydroxy-2-oxoglutaric acid		4-Hydroxy-2-oxoglutaric acid	InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)	162.09754	C5H6O6	WXSKVKPSMAHCSG-UHFFFAOYSA-N	2-hydroxy-4-oxopentanedioic acid	OC(CC(=O)C(O)=O)C(O)=O		chebi:36145		beilstein	1780096;	;cas	1187-99-1;	;kegg	C01127;	;formula	C5H6O6
chebi:8075				phenoxyacetic acid		Phenoxyacetate	Glycol acid phenyl ether	POA	C8H8O3	phenoxyethanoic acid	Phenoxyessigsaeure	LCPDWSOZIOUXRV-UHFFFAOYSA-N	Phenoxyacetic acid	phenoxacetic acid	OC(=O)COc1ccccc1	phenoxyacetic acid	152.14732	InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)		chebi:35618	chebi:25384		cas	122-59-8;	;pdbechem	06Y;	;kegg	C02181;	;hmdb	HMDB31609;	;gmelin	142730;	;formula	C8H8O3;	;beilstein	907949;	;reaxys	907949;	;pmid	26188115	26452788	14687482	23838187
chebi:128721				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		505.629	InChI=1S/C25H35N3O6S/c1-17-13-28(18(2)16-29)25(30)21-7-6-8-22(26-35(5,31)32)24(21)34-23(17)15-27(3)14-19-9-11-20(33-4)12-10-19/h6-12,17-18,23,26,29H,13-16H2,1-5H3/t17-,18-,23-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=C(C=C3)OC)[C@@H](C)CO	C25H35N3O6S	IAKBBZLEORGFOS-BSRJHKFKSA-N		chebi:35358		lincs	LSM-40275;	;formula	C25H35N3O6S
chebi:105642				4-methyl-2-[(1-oxo-2-phenoxyethyl)amino]-N-phenyl-5-thiazolecarboxamide		WEQYSAYUKCUIJQ-UHFFFAOYSA-N	367.423	CC1=C(SC(=N1)NC(=O)COC2=CC=CC=C2)C(=O)NC3=CC=CC=C3	C19H17N3O3S	InChI=1S/C19H17N3O3S/c1-13-17(18(24)21-14-8-4-2-5-9-14)26-19(20-13)22-16(23)12-25-15-10-6-3-7-11-15/h2-11H,12H2,1H3,(H,21,24)(H,20,22,23)				lincs	LSM-17005;	;formula	C19H17N3O3S
chebi:36292				orthotellurate(2-)		[H]O[Te]([O-])([O-])(O[H])(O[H])O[H]	FXADMRZICBQPQY-UHFFFAOYSA-L	227.62816	H4O6Te	tetrahydrogen orthotellurate	H4TeO6(2-)	tetrahydroxidodioxidotellurate(2-)	[TeO2(OH)4](2-)	InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-2				gmelin	324851;	;formula	H4O6Te
chebi:124948				[(3aR,4R,9bR)-8-[2-(3-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone		404.478	C1CC(C1)C(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C#CC5=CC(=CC=C5)F)N[C@H]3CO	C25H25FN2O2	InChI=1S/C25H25FN2O2/c26-19-6-1-3-16(13-19)7-8-17-9-10-22-21(14-17)24-20(23(15-29)27-22)11-12-28(24)25(30)18-4-2-5-18/h1,3,6,9-10,13-14,18,20,23-24,27,29H,2,4-5,11-12,15H2/t20-,23+,24-/m1/s1	KGLZMHKBWIWKBY-FGCOXFRFSA-N				lincs	LSM-36407;	;formula	C25H25FN2O2
chebi:124911				4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		C29H37F3N4O6	InChI=1S/C29H37F3N4O6/c1-18-15-36(19(2)17-37)27(39)14-20-13-22(33-26(38)11-12-29(30,31)32)7-10-24(20)42-25(18)16-35(3)28(40)34-21-5-8-23(41-4)9-6-21/h5-10,13,18-19,25,37H,11-12,14-17H2,1-4H3,(H,33,38)(H,34,40)/t18-,19-,25-/m0/s1	VEHMDLCOBQDSJJ-MHPIHPPYSA-N	594.624	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO				lincs	LSM-36353;	;formula	C29H37F3N4O6
chebi:92597				3-[3-[[cyclohexyl(oxo)methyl]-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]-2-propenoic acid methyl ester		C32H36N2O3	496.641	VLQTUNDJHLEFEQ-UHFFFAOYSA-N	CN(C)C1=CC=C(C=C1)C2=CC=C(C=C2)CN(C3=CC=CC(=C3)C=CC(=O)OC)C(=O)C4CCCCC4	InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3				lincs	LSM-2746;	;formula	C32H36N2O3
chebi:60048				pelargonidin 3-O-rutinoside betaine		C27H30O14	3-{[6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-olate	578.51870	IFYOHQQBIKDHFT-ASZXTAQUSA-N	3-{[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-olate	InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	pelargonidin 3-O-rutinoside				formula	C27H30O14
chebi:65003				2-deoxy-scyllo-inosamine(1+)		QXQNRSUOYNMXDL-KGJVWPDLSA-O	2-deoxy-scyllo-inosamine	C6H14NO4	InChI=1S/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/p+1/t2-,3+,4+,5-,6-/m0/s1	164.17970	(1S,2R,3S,4S,5R)-2,3,4,5-tetrahydroxycyclohexanaminium	2-deoxy-scyllo-inosaminium(1+)	[NH3+][C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O				metacyc	CPD-14122;	;formula	C6H14NO4;	;pmid	16506694	19466609
chebi:117598				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C31H45N3O7S	XPIAMQJKSFNCJS-PHBCIFJZSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)42(5,38)39/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23-,24+,29+/m0/s1	603.772		chebi:24995		lincs	LSM-29047;	;formula	C31H45N3O7S
chebi:64175				6-C-Me-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp		7-deoxy-L-glycero-alpha-D-manno-heptosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-alpha-D-mannose	6-C-Me-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man	AOHFQBGCCOUOCV-ODFFCZNRSA-N	InChI=1S/C25H44O21/c1-5(29)18-15(36)12(33)16(37)23(43-18)45-20-13(34)9(30)7(3-27)42-25(20)46-21-14(35)10(31)6(2-26)41-24(21)44-19-11(32)8(4-28)40-22(39)17(19)38/h5-39H,2-4H2,1H3/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23+,24+,25+/m0/s1	6-C-methyl-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-alpha-D-mannose	[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](C)O	C25H44O21	7-deoxy-L-glycero-alpha-D-manno-heptopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranose	680.60430				reaxys	21055504;	;formula	C25H44O21;	;pmid	20852065
chebi:36560		chebi:32311	chebi:30186		zinc oxide		oxyde de zinc	81.38940	zinc oxide	O=[Zn]	InChI=1S/O.Zn	XLOMVQKBTHCTTD-UHFFFAOYSA-N	OZn	oxido de cinc	Zinkoxid	ZnO				wikipedia	Zinc_Oxide;	;cas	1314-13-2;	;kegg	D01170;	;gmelin	13738;	;formula	OZn
chebi:98806				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-methoxybenzenesulfonamide		LFPPDYCBOCBVHR-NUJGCVRESA-N	424.513	COC1=CC=CC=C1S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)N3CCCCC3	C20H28N2O6S	InChI=1S/C20H28N2O6S/c1-27-17-7-3-4-8-19(17)29(25,26)21-16-10-9-15(28-18(16)14-23)13-20(24)22-11-5-2-6-12-22/h3-4,7-10,15-16,18,21,23H,2,5-6,11-14H2,1H3/t15-,16-,18+/m1/s1		chebi:35358		lincs	LSM-10185;	;formula	C20H28N2O6S
chebi:27924		chebi:25995	chebi:8099	chebi:44985		phenylhydrazine		Hydrazinobenzene	108.14120	1-PHENYLHYDRAZINE	hydrazobenzene	Phenyldiazane	NNc1ccccc1	Phenylhydrazine	HKOOXMFOFWEVGF-UHFFFAOYSA-N	phenylhydrazine	Phenylhydrazin	InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2	monophenylhydrazine	C6H8N2				wikipedia	Phenylhydrazine;	;cas	100-63-0;	;pdbechem	PHZ;	;kegg	C02304;	;formula	C6H8N2;	;gmelin	26849;	;beilstein	606080;	;pmid	19627281	7144447	20585853;	;metacyc	PHENYLHYDRAZINE;	;reaxys	606080
chebi:21806				N(2),N(5)-diacyl-L-ornithine		N(2),N(5)-diacyl-L-ornithines				formula	
chebi:66782				Protoxylocarpin C		558.78900	[H][C@@]1(C[C@]([H])([C@H](OCC)O1)[C@]1([H])CC=C2[C@@]1(C)CC[C@@]1([H])[C@@]2(C)[C@H](O)C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)[C@@H](O)C(C)(C)OCC	InChI=1S/C34H54O6/c1-10-38-29-20(18-22(40-29)28(37)31(5,6)39-11-2)21-12-13-23-32(21,7)16-14-24-33(8)17-15-26(35)30(3,4)25(33)19-27(36)34(23,24)9/h13,15,17,20-22,24-25,27-29,36-37H,10-12,14,16,18-19H2,1-9H3/t20-,21-,22+,24+,25-,27+,28+,29+,32-,33+,34-/m0/s1	OFUNGYZREUEBNU-YCDMDWGMSA-N	C34H54O6				formula	C34H54O6
chebi:74775				5-(2,2-diferuloylethen-1-yl)thalidomide		COc1cc(\\C=C\\C(=O)C(=Cc2ccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c3c2)C(=O)\\C=C\\c2ccc(O)c(OC)c2)ccc1O	RNAMRGODNOWOJL-ZVSIBQGLSA-N	C35H28N2O10	InChI=1S/C35H28N2O10/c1-46-30-17-19(6-12-28(30)40)4-10-26(38)24(27(39)11-5-20-7-13-29(41)31(18-20)47-2)16-21-3-8-22-23(15-21)35(45)37(34(22)44)25-9-14-32(42)36-33(25)43/h3-8,10-13,15-18,25,40-41H,9,14H2,1-2H3,(H,36,42,43)/b10-4+,11-5+	636.60420	2-(2,6-dioxopiperidin-3-yl)-5-{(4E)-5-(4-hydroxy-3-methoxyphenyl)-2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxopenta-1,4-dien-1-yl}-1H-isoindole-1,3(2H)-dione	5-{(4E)-5-(4-hydroxy-3-methoxyphenyl)-2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-oxopenta-1,4-dien-1-yl}thalidomide	5-{2,2-di[(1E)-1-(4-hydroxy-3-methoxyphenyl)-3-oxoprop-1-en-3-yl]ethenyl}thalidomide		chebi:35356	chebi:35618	chebi:67265	chebi:51689		pmid	23784627;	;formula	C35H28N2O10
chebi:107385				3-methyl-N-[(4-methylphenyl)methyl]-7,8-dihydro-6H-cyclopenta[4,5]thieno[1,2-c]pyrimidin-1-amine		CC1=CC=C(C=C1)CNC2=C3C4=C(CCC4)SC3=NC(=N2)C	C18H19N3S	JVIJQIPKGUVYES-UHFFFAOYSA-N	309.430	InChI=1S/C18H19N3S/c1-11-6-8-13(9-7-11)10-19-17-16-14-4-3-5-15(14)22-18(16)21-12(2)20-17/h6-9H,3-5,10H2,1-2H3,(H,19,20,21)				lincs	LSM-18739;	;formula	C18H19N3S
chebi:29811				fulminate		InChI=1S/CNO/c1-2-3/q-1	[O-][N+]#[C-]	ONC(-)	CNO	[N(C)O](-)	fulminate	USXDFAGDIOXNML-UHFFFAOYSA-N	carbidooxidonitrate(1-)	CNO(-)	42.01680				gmelin	239442;	;formula	CNO
chebi:65522				brevipolide A		InChI=1S/C23H24O8/c1-13(29-21(27)11-8-15-6-9-16(25)10-7-15)22(28)17-12-18(17)23(30-14(2)24)19-4-3-5-20(26)31-19/h3,5-11,13,17-19,23,25H,4,12H2,1-2H3/b11-8+/t13?,17-,18-,19+,23-/m0/s1	1-[(1S,2S)-2-{(S)-(acetyloxy)[(2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl]methyl}cyclopropyl]-1-oxopropan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate	C23H24O8	[H][C@@]1(CC=CC(=O)O1)[C@@H](OC(C)=O)[C@@]1([H])C[C@]1([H])C(=O)C(C)OC(=O)\\C=C\\c1ccc(O)cc1	428.43190	HEYOPWSFHOXZQH-ZEEHAMELSA-N		chebi:75885	chebi:47622	chebi:36087		pmid	19422206;	;formula	C23H24O8;	;reaxys	21155677
chebi:128995				4-(dimethylamino)-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	C23H38N4O6S	PSOBHRQFTWDSLH-FVJLSDCUSA-N	InChI=1S/C23H38N4O6S/c1-16-13-27(17(2)15-28)23(30)19-12-18(24-22(29)8-7-11-25(3)4)9-10-20(19)33-21(16)14-26(5)34(6,31)32/h9-10,12,16-17,21,28H,7-8,11,13-15H2,1-6H3,(H,24,29)/t16-,17+,21-/m0/s1	498.638				lincs	LSM-40547;	;formula	C23H38N4O6S
chebi:48490				quinoline-2,6-diol		InChI=1S/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12)	Oc1ccc2nc(O)ccc2c1	161.15742	quinoline-2,6-diol	AQLYZDRHNHZHIS-UHFFFAOYSA-N	2,6-dihydroxyquinoline	C9H7NO2				beilstein	120047;	;patent	EP1870402;	;reaxys	120047;	;formula	C9H7NO2
chebi:95259				1-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea		634.669	InChI=1S/C30H33F3N4O6S/c1-19-16-37(20(2)18-38)28(39)25-15-23(35-29(40)34-22-11-9-21(10-12-22)30(31,32)33)13-14-26(25)43-27(19)17-36(3)44(41,42)24-7-5-4-6-8-24/h4-15,19-20,27,38H,16-18H2,1-3H3,(H2,34,35,40)/t19-,20+,27-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO	PEHWLDDZWQGNOT-VKIDHGPPSA-N	C30H33F3N4O6S		chebi:35358		lincs	LSM-6585;	;formula	C30H33F3N4O6S
chebi:89533				PC(18:3(6Z,9Z,12Z)/P-18:0)		PC(18:3n6/18:0)	Lecithin	trimethyl[2-({2-[(1Z)-octadec-1-en-1-yloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato}oxy)ethyl]azanium	PC(36:3)	GPCho(18:3/18:0)	PC(18:3/18:0)	C(C(COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)O/C=C\\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:3n6/18:0)	GPCho(18:3n6/18:0)	Phosphatidylcholine(36:3)	GPCho(36:3)	1-g-Linolenoyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphocholine	PC aa C36:3	768.100	1-gamma-Linolenoyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphocholine	PC(18:3w6/18:0)	GPCho(18:3w6/18:0)	Phosphatidylcholine(18:3/18:0)	InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,36,39,43H,6-14,16,18-20,22,24-26,28,30-35,37-38,40-42H2,1-5H3/b17-15-,23-21-,29-27-,39-36-	Phosphatidylcholine(18:3w6/18:0)	C44H82NO7P	JDCBGIJVCHLVEY-QGDGKIETSA-N		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08193;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H82NO7P;	;pmid	24023812
chebi:92269				4-ethyl-4-methylpiperidine-2,6-dione		InChI=1S/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)	CCC1(CC(=O)NC(=O)C1)C	155.195	ORRZGUBHBVWWOP-UHFFFAOYSA-N	C8H13NO2				lincs	LSM-2325;	;formula	C8H13NO2
chebi:952				(2,6-dihydroxyphenyl)acetic acid		(2,6-dihydroxyphenyl)acetic acid	168.14670	InChI=1S/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)	OC(=O)Cc1c(O)cccc1O	CROCAQYJJNCZQH-UHFFFAOYSA-N	C8H8O4		chebi:61409		beilstein	6891610;	;kegg	C06207;	;reaxys	6891610;	;formula	C8H8O4
chebi:83650				3,4,5-trimethoxybenzyl isothiocyanate		C11H13NO3S	COc1cc(CN=C=S)cc(OC)c1OC	InChI=1S/C11H13NO3S/c1-13-9-4-8(6-12-7-16)5-10(14-2)11(9)15-3/h4-5H,6H2,1-3H3	CPIVBDVPNCWECC-UHFFFAOYSA-N	5-(isothiocyanatomethyl)-1,2,3-trimethoxybenzene	239.29100		chebi:51683		reaxys	3034077;	;formula	C11H13NO3S;	;pmid	24374339
chebi:96651				3-(2,5-difluorophenyl)-1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		InChI=1S/C26H30F2N4O5/c1-16-13-32(17(2)15-33)25(34)20-10-18(6-5-9-36-4)12-29-24(20)37-23(16)14-31(3)26(35)30-22-11-19(27)7-8-21(22)28/h7-8,10-12,16-17,23,33H,9,13-15H2,1-4H3,(H,30,35)/t16-,17+,23+/m1/s1	C26H30F2N4O5	516.538	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)NC3=C(C=CC(=C3)F)F)[C@@H](C)CO	SYMAGNSCDPNOSH-DGGJZMOXSA-N				lincs	LSM-8030;	;formula	C26H30F2N4O5
chebi:112199				2-[[2,3-dihydro-1,4-benzodioxin-6-yl(oxo)methyl]amino]benzoic acid methyl ester		C17H15NO5	313.305	AWFOICWLUXROFE-UHFFFAOYSA-N	COC(=O)C1=CC=CC=C1NC(=O)C2=CC3=C(C=C2)OCCO3	InChI=1S/C17H15NO5/c1-21-17(20)12-4-2-3-5-13(12)18-16(19)11-6-7-14-15(10-11)23-9-8-22-14/h2-7,10H,8-9H2,1H3,(H,18,19)				lincs	LSM-23611;	;formula	C17H15NO5
chebi:93381				3-anilino-8-quinolinol		236.269	InChI=1S/C15H12N2O/c18-14-8-4-5-11-9-13(10-16-15(11)14)17-12-6-2-1-3-7-12/h1-10,17-18H	BPJXTVCIZAREGR-UHFFFAOYSA-N	C1=CC=C(C=C1)NC2=CN=C3C(=C2)C=CC=C3O	C15H12N2O				lincs	LSM-3764;	;formula	C15H12N2O
chebi:107014				1-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		InChI=1S/C29H45N5O6/c1-18-15-34(19(2)17-35)28(36)24-14-23(30-29(37)31-27-21(4)32-40-22(27)5)11-12-25(24)39-20(3)10-8-9-13-38-26(18)16-33(6)7/h11-12,14,18-20,26,35H,8-10,13,15-17H2,1-7H3,(H2,30,31,37)/t18-,19-,20+,26-/m0/s1	C29H45N5O6	559.699	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C	YDWJBUOXSRVMJV-FDTRYVBHSA-N		chebi:24995		lincs	LSM-18368;	;formula	C29H45N5O6
chebi:51542				dicarbonyl(triiodo)ruthenate(1-)		[Ru(CO)2I3](-)	YTJZPZISOGQNQS-UHFFFAOYSA-K	[RuI3(CO)2](-)	dicarbonyltriiodidoruthenate(II)	dicarbonyltriiodidoruthenate(1-)	InChI=1S/2CO.3HI.Ru/c2*1-2;;;;/h;;3*1H;/q;;;;;+2/p-3	537.80361	C2I3O2Ru	I[Ru-](I)(I)(C#[O])C#[O]				molbase	1885;	;formula	C2I3O2Ru
chebi:81556				Enterodiol		DWONJCNDULPHLV-HOTGVXAUSA-N	[R-(R*,R*)]-2,3-bis[(3-hydroxyphenyl)methyl]-1,4-Butanediol	(2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]-1,4-Butanediol	(2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol	302.36490	OC[C@H](Cc1cccc(O)c1)[C@H](CO)Cc1cccc(O)c1	C18H22O4	InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1	(-)-Enterodiol	Arbo 9				cas	80226-00-2;	;kegg	C18166;	;hmdb	HMDB05056;	;pmid	12270221	17976571;	;formula	C18H22O4
chebi:79407				16alpha,17-Dihydroxypregn-4-ene-3,20-dione cyclic acetal with 2-furyl methyl ketone		InChI=1S/C27H34O5/c1-16(28)27-23(31-26(4,32-27)22-6-5-13-30-22)15-21-19-8-7-17-14-18(29)9-11-24(17,2)20(19)10-12-25(21,27)3/h5-6,13-14,19-21,23H,7-12,15H2,1-4H3/t19-,20+,21+,23-,24+,25+,26?,27-/m1/s1	PDWGBWJIJZYLQQ-IIJNRFJRSA-N	C27H34O5	CC(=O)[C@@]12OC(C)(O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C)c1ccco1	438.55590				cas	7148-96-1;	;kegg	C14880;	;formula	C27H34O5
chebi:30473				fentin hydroxide		InChI=1S/3C6H5.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H2;/q;;;;+1/p-1	hydroxytriphenyltin	Sn(OH)Ph3	BFWMWWXRWVJXSE-UHFFFAOYSA-M	O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	Fentin	hydroxytriphenylstannane	triphenyltin hydroxide	[Sn(OH)Ph3]	367.02904	C18H16OSn	triphenylstannanol	triphenylstannylium hydroxide				beilstein	4139186;	;kegg	C18729;	;gmelin	7194;	;formula	C18H16OSn;	;cas	76-87-9;	;agr	IND79056532	IND20426744;	;reaxys	3770576;	;pmid	20563930	3232835	16806747	5675476	16162336;	;molbase	332
chebi:5199				Fusaric acid		DGMPVYSXXIOGJY-UHFFFAOYSA-N	C10H13NO2	Fusaric acid	179.216	CCCCc1ccc(nc1)C(O)=O	InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)		chebi:33859		cas	536-69-6;	;lincs	LSM-3944;	;kegg	C10146;	;knapsack	C00002040;	;formula	C10H13NO2
chebi:126134				[(1R)-1-(hydroxymethyl)-7-methoxy-1'-(2-thiazolylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-(4-oxanyl)methanone		InChI=1S/C27H34N4O4S/c1-34-19-2-3-20-21(14-19)29-25-22(16-32)31(26(33)18-4-11-35-12-5-18)17-27(24(20)25)6-9-30(10-7-27)15-23-28-8-13-36-23/h2-3,8,13-14,18,22,29,32H,4-7,9-12,15-17H2,1H3/t22-/m0/s1	IAWRNXOODRNTQS-QFIPXVFZSA-N	510.650	C27H34N4O4S	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)CC5=NC=CS5)C(=O)C6CCOCC6)CO				lincs	LSM-37701;	;formula	C27H34N4O4S
chebi:47992				N-hydroxy-L-tryptophan		InChI=1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/t10-/m0/s1	C11H12N2O3	220.22466	PNBGTYVVHKDDFM-JTQLQIEISA-N	ON[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	N-hydroxy-L-tryptophan		chebi:47995		formula	C11H12N2O3
chebi:67143				pppA2'p5'A2'p5'A		InChI=1S/C30H40N15O25P5/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(49)16(46)10(64-28)1-61-72(53,54)67-20-17(47)11(65-29(20)44-8-41-14-23(32)35-5-38-26(14)44)2-62-73(55,56)68-21-18(48)12(3-63-74(57,58)70-75(59,60)69-71(50,51)52)66-30(21)45-9-42-15-24(33)36-6-39-27(15)45/h4-12,16-21,28-30,46-49H,1-3H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,50,51,52)/p-6/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]3[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]3n3cnc4c(N)ncnc34)O[C@H]2n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	1159.54530	pppA2'p5'A2'p5'A	C30H34N15O25P5	RTAGLZBJCCVJET-UQTMIEBXSA-H				pmid	467443	216547	272640	657268	94574	456356	208001	6086017	226408;	;formula	C30H34N15O25P5
chebi:130726				(8R,9S,10R)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		C1CCN2[C@@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5	DPVYQVLSTSPGBR-KCHLEUMXSA-N	InChI=1S/C29H29FN4O2/c30-24-6-3-7-25(17-24)32-29(36)33-15-1-2-16-34-26(19-33)28(27(34)20-35)23-12-10-21(11-13-23)8-9-22-5-4-14-31-18-22/h3-7,10-14,17-18,26-28,35H,1-2,15-16,19-20H2,(H,32,36)/t26-,27-,28-/m0/s1	484.566	C29H29FN4O2				lincs	LSM-42275;	;formula	C29H29FN4O2
chebi:115609				N-(4-nitrophenyl)-2-phenoxyacetamide		C1=CC=C(C=C1)OCC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]	OPPGBYUDMBADNI-UHFFFAOYSA-N	C14H12N2O4	InChI=1S/C14H12N2O4/c17-14(10-20-13-4-2-1-3-5-13)15-11-6-8-12(9-7-11)16(18)19/h1-9H,10H2,(H,15,17)	272.257				lincs	LSM-27066;	;formula	C14H12N2O4
chebi:83220				fenaminstrobin		(2E)-2-{2-[({[(2E,3E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino}oxy)methyl]phenyl}-2-(methoxyimino)-N-methylacetamide	434.31600	C21H21Cl2N3O3	CNC(=O)C(=N\\OC)\\c1ccccc1CO\\N=C(/C)\\C=C\\c1c(Cl)cccc1Cl	(alphaE)-2-[[[(E)-[(2E)-3-(2,6-dichlorophenyl)-1-methyl-2-propen-1-ylidene]amino]oxy]methyl]-alpha-(methoxyimino)-N-methylbenzeneacetamide	(alphaE)-2-((((E)-((2E)-3-(2,6-dichlorophenyl)-1-methyl-2-propen-1-ylidene)amino)oxy)methyl)-alpha-(methoxyimino)-N-methylbenzeneacetamide	RBWGTZRSEOIHFD-UHUFKFKFSA-N	InChI=1S/C21H21Cl2N3O3/c1-14(11-12-17-18(22)9-6-10-19(17)23)25-29-13-15-7-4-5-8-16(15)20(26-28-3)21(27)24-2/h4-12H,13H2,1-3H3,(H,24,27)/b12-11+,25-14+,26-20+	Fenaminstrobine	Xiwojunan	SYP 1620	(2E)-2-{2-[({(E)-[(3E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino}oxy)methyl]phenyl}-2-(methoxyimino)-N-methylacetamide		chebi:86487	chebi:36816	chebi:23697	chebi:29347		cas	366815-39-6;	;patent	CN101836631;	;pmid	25175653;	;formula	C21H21Cl2N3O3;	;reaxys	25678113
chebi:65887				eurycomanone		Picrasa-3,13(21)-diene-2,16-dione,11,2O-epoxy-1,11,12,14,15-pentahydroxy-,(1beta,11beta,12alpha,15beta)-,dihydrate	408.39920	UCUWZJWAQQRCOR-AIMGAIMTSA-N	[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@]4(O)OC[C@@]13[C@@](O)([C@@H](O)C(=O)O2)C(=C)[C@H]4O	C20H24O9	(1beta,11beta,12alpha,15beta)-1,11,12,14,15-pentahydroxy-11,20-epoxypicrasa-3,13(21)-diene-2,16-dione	InChI=1S/C20H24O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,9,11-14,16,22-24,26-27H,2,5-6H2,1,3H3/t9-,11+,12+,13+,14-,16+,17+,18+,19-,20+/m0/s1	Pasakbumin-A		chebi:35681	chebi:18946	chebi:37407	chebi:51689	chebi:26878		cas	84633-29-4;	;pmid	1800638;	;formula	C20H24O9;	;reaxys	3635742
chebi:90124				dibromoacetic acid		DBAA	2,2-dibromoethanoic acid	InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6)	dibromoacetic acid	C2H2Br2O2	C(Br)(Br)C(=O)O	217.843	Dibromoethanoic acid	2,2-Dibromoacetic acid	SIEILFNCEFEENQ-UHFFFAOYSA-N		chebi:25384		kegg	C20123;	;formula	C2H2Br2O2;	;lipid_maps_instance	LMFA01090076;	;cas	631-64-1;	;reaxys	1700457;	;pmid	26052022	26188195	25955755	25556763	23348848
chebi:75002				Ins-1-P-6-Man-1-2-Ins-1-P-Cer B/B' 44:0(2-)		M(IP)2C-B/B' 44:0(2-)	C62H120NO25P2	Inositol-P-mannose-inositol-P-ceramide B/B' 44:0(2-)	O[C@H]([*])[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O		chebi:75000		formula	C62H120NO25P2
chebi:84306				(13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoate		2-OH-28:4n-6	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCC(O)C([O-])=O	431.67150	InChI=1S/C28H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(29)28(30)31/h6-7,9-10,12-13,15-16,27,29H,2-5,8,11,14,17-26H2,1H3,(H,30,31)/p-1/b7-6-,10-9-,13-12-,16-15-	C28H47O3	HINRHPMPWQHLJA-DOFZRALJSA-M	(13Z,16Z,19Z,22Z)-2-hydroxyoctacosa-13,16,19,22-tetraenoate	2-hydroxy-(13Z,16Z,19Z,22Z)-octacosatetraenoate		chebi:76176	chebi:58950	chebi:131871		formula	C28H47O3
chebi:103614				1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		492.652	DGSOXKKLHVIDDH-ZSTWQFLISA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CNC	C26H44N4O5	InChI=1S/C26H44N4O5/c1-17(2)28-26(33)29-21-10-11-23-22(13-21)25(32)30(19(4)16-31)15-18(3)24(14-27-6)34-12-8-7-9-20(5)35-23/h10-11,13,17-20,24,27,31H,7-9,12,14-16H2,1-6H3,(H2,28,29,33)/t18-,19+,20-,24+/m1/s1		chebi:24995		lincs	LSM-14958;	;formula	C26H44N4O5
chebi:113194				N-(5-acetyl-4-methyl-2-thiazolyl)-5-bromo-2-furancarboxamide		329.171	C11H9BrN2O3S	SEDOUZDXUVBHBG-UHFFFAOYSA-N	InChI=1S/C11H9BrN2O3S/c1-5-9(6(2)15)18-11(13-5)14-10(16)7-3-4-8(12)17-7/h3-4H,1-2H3,(H,13,14,16)	CC1=C(SC(=N1)NC(=O)C2=CC=C(O2)Br)C(=O)C				lincs	LSM-24605;	;formula	C11H9BrN2O3S
chebi:37868				octanol		octyl alcohol	n-octanol	Oktylalkohol	C8H18O	octanol	Oktanol		chebi:24026		cas	29063-28-3;	;formula	C8H18O
chebi:80775				Makisterone A		InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3/t15-,16+,18+,20-,21+,22+,23-,25-,26-,27-,28-/m1/s1	IJRBORPEVKCEQD-JMQWOFAPSA-N	494.66060	C[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O	C28H46O7				cas	20137-14-8;	;kegg	C16874;	;formula	C28H46O7
chebi:84039				dihydroresveratrol-3-O-beta-D-glucuronide		O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)cc(CCc3ccc(O)cc3)c2)O[C@@H]([C@H]1O)C(O)=O	406.38330	InChI=1S/C20H22O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-9,15-18,20-25H,1-2H2,(H,26,27)/t15-,16-,17+,18-,20+/m0/s1	C20H22O9	3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenyl beta-D-glucopyranosiduronic acid	NXXGJRZWYCYPCB-HBWRTXEVSA-N		chebi:84047		pmid	23727867	20509689;	;formula	C20H22O9
chebi:16795		chebi:21401	chebi:6336	chebi:13067		L-threo-3-phenylserine		L-threo-3-Phenylserine	VHVGNTVUSQUXPS-YUMQZZPRSA-N	(betaS)-beta-hydroxy-L-phenylalanine	L-threo-beta-phenylserine	181.18858	N[C@@H]([C@@H](O)c1ccccc1)C(O)=O	InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1	C9H11NO3	(2S,3S)-2-amino-3-hydroxy-3-phenylpropanoic acid				kegg	C03290;	;hmdb	HMDB02184;	;formula	C9H11NO3;	;cas	6254-48-4;	;reaxys	3201138;	;pmid	22770225	13596376	13566053;	;metacyc	CPD-644
chebi:52063				metampicillin sodium		C17H18N3O4S.Na	sodium 6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate	sodium 6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]penicillanate	[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=C)c1ccccc1)C([O-])=O	InChI=1S/C17H19N3O4S.Na/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9;/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24);/q;+1/p-1/t10-,11-,12+,15-;/m1./s1	383.39700	sodium (2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-(methylideneamino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	CRTBAVDGJWEWNJ-GKANRWTBSA-M	C17H18N3NaO4S				kegg	D08191;	;formula	C17H18N3O4S.Na	C17H18N3NaO4S
chebi:106326				(2R)-2-[(4S,5R)-4-methyl-8-(4-methylphenyl)-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C27H34N4O4S/c1-19-5-7-23(8-6-19)24-9-10-27-25(11-24)35-26(16-30(4)15-22-12-28-18-29-13-22)20(2)14-31(21(3)17-32)36(27,33)34/h5-13,18,20-21,26,32H,14-17H2,1-4H3/t20-,21+,26-/m0/s1	510.650	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)CC4=CN=CN=C4)[C@H](C)CO	C27H34N4O4S	HHBQEZHNSWTNJC-UZINWLIJSA-N				lincs	LSM-17686;	;formula	C27H34N4O4S
chebi:32689				D-argininium(1+)		D-arginine monocation	D-argininium	D-argininium(1+)	175.20906	(2R)-2-ammonio-5-guanidiniopentanoate	D-arginine	InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1	ODKSFYDXXFIFQN-SCSAIBSYSA-O	NC(=[NH2+])NCCC[C@@H]([NH3+])C([O-])=O	C6H15N4O2		chebi:32696		gmelin	1345600;	;metacyc	CPD-220;	;formula	C6H15N4O2
chebi:96637				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	InChI=1S/C24H34F3N5O3/c1-17-12-31(18(2)15-33)23(34)5-4-10-32-21(11-28-29-32)16-35-22(17)14-30(3)13-19-6-8-20(9-7-19)24(25,26)27/h6-9,11,17-18,22,33H,4-5,10,12-16H2,1-3H3/t17-,18-,22+/m1/s1	DMKVVNQLOZTLAB-HMFYCAOWSA-N	C24H34F3N5O3	497.555		chebi:24995		lincs	LSM-8016;	;formula	C24H34F3N5O3
chebi:70517				Meliasenin I, (rel)-		GXIUUQNLOQDGBR-OVBRUCOYSA-N	[H][C@]12CC[C@@]3(C)[C@]([H])([C@H](C)C\\C=C\\C(C)(C)OO)[C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C	C30H50O4	InChI=1S/C30H50O4/c1-19(10-9-15-26(2,3)34-33)25-22(31)18-30(8)21-11-12-23-27(4,5)24(32)14-16-28(23,6)20(21)13-17-29(25,30)7/h9,11,15,19-20,22-25,31-33H,10,12-14,16-18H2,1-8H3/b15-9+/t19-,20+,22+,23+,24+,25-,28-,29+,30-/m1/s1	474.71560	rel-(20R,23E)-25-hydroperoxyeupha-7,23-diene-3beta,16beta-diol				pmid	20961091;	;formula	C30H50O4
chebi:50172				acitretin		InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)	[H]C(=CC(C)=CC(O)=O)C=C(C)C=C([H])c1c(C)cc(OC)c(C)c1C	IHUNBGSDBOWDMA-UHFFFAOYSA-N	9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid	326.42934	C21H26O3				cas	54757-46-9;	;lincs	LSM-5713;	;reaxys	15057225;	;formula	C21H26O3
chebi:66061				16-O-deacetyl-16-epi-scalarolbutenolide		(4S,5aS,5bR,7aS,11aS,11bR,13R,13aR,13bS)-4,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydrochryseno[1,2-b]furan-2(4H)-one	Hyrtios sesterterpene 1	InChI=1S/C25H38O4/c1-22(2)8-6-9-23(3)16(22)7-10-24(4)17(23)13-19(27)25(5)18(24)12-15(26)14-11-20(28)29-21(14)25/h11,15-19,21,26-27H,6-10,12-13H2,1-5H3/t15-,16-,17+,18-,19+,21-,23-,24+,25+/m0/s1	C25H38O4	402.56680	[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@@H](O)[C@]4(C)[C@H]5OC(=O)C=C5[C@@H](O)C[C@@]34[H])[C@@]1(C)CCCC2(C)C	WXBIVFTUNMFIEW-BIDUORLQSA-N		chebi:37581	chebi:35681		pmid	8778242;	;formula	C25H38O4;	;reaxys	8079613
chebi:90125				N-(2-hydroxy-1-methylethyl)-9-octadecenamide		InChI=1S/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-20(2)19-23/h10-11,20,23H,3-9,12-19H2,1-2H3,(H,22,24)	N-(1-hydroxypropan-2-yl)octadec-9-enamide	C21H41NO2	C(CCCCCCCC=CCCCCCCCC)(NC(CO)C)=O	339.557	IPVYNYWIRWMRHH-UHFFFAOYSA-N		chebi:29348		formula	C21H41NO2
chebi:133217				bisorcic		bisorcic	N(2),N(5)-diacetyl-L-ornithine	N(2),N(5)-diacetylornithine	C(CCNC(=O)C)[C@@H](C(O)=O)NC(=O)C	InChI=1S/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t8-/m0/s1	bisorcico	bisorcicum	216.235	C9H16N2O4	XUYANFPPYJSBPU-QMMMGPOBSA-N		chebi:21545		cas	39825-23-5;	;reaxys	1712784;	;formula	C9H16N2O4
chebi:3182				bromocriptine methanesulfonate		750.70136	bromocriptine mesylate	CS(O)(=O)=O.[H][C@@]12Cc3c(Br)[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34	Parlodel	bromocriptine mesilate	(5'alpha)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-2'-(propan-2-yl)-3',6',18-trioxoergotaman methanesulfonate	C33H44BrN5O8S	Pravidel	InChI=1S/C32H40BrN5O5.CH4O3S/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18;1-5(2,3)4/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39);1H3,(H,2,3,4)/t18-,23-,24+,25+,31-,32+;/m1./s1	C32H40BrN5O5.CH4O3S	NOJMTMIRQRDZMT-GSPXQYRGSA-N	(5'alpha)-2-bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman methanesulfonate	2-bromo-alpha-ergocryptine mesylate				beilstein	6048116;	;cas	22260-51-1;	;kegg	D00780;	;formula	C33H44BrN5O8S	C32H40BrN5O5.CH4O3S
chebi:117637				N-[(3S,9R,10S)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C35H50N4O6	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h13-18,20,24-26,28,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26-,32-/m0/s1	LKIIRWUIYHEPDR-GMKFGHRTSA-N	622.796		chebi:24995		lincs	LSM-29086;	;formula	C35H50N4O6
chebi:78053				docosapentaenoate		C22H33O2	[O-]C([*])=O	329.4962		chebi:76567	chebi:57560		formula	C22H33O2
chebi:86172				1-[(9Z)-octadecenoyl]-2-eicosanoyl-sn-glycero-3-phosphocholine		GPCho(18:1n9/20:0)	PC(18:1w9/20:0)	Phosphatidylcholine(18:1n9/20:0)	GPCho(18:1/20:0)	InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h21,24,44H,6-20,22-23,25-43H2,1-5H3/b24-21-/t44-/m1/s1	GPCho(18:1w9/20:0)	MXRBMASUAJMEIJ-FHLWKLDVSA-N	PC(18:1(9Z)/20:0)	Phosphatidylcholine(18:1w9/20:0)	PC(18:1n9/20:0)	816.18250	C46H90NO8P	(2R)-2-(icosanoyloxy)-3-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	Phosphatidylcholine(18:1/20:0)	1-Oleoyl-2-arachidonyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	PC(18:1/20:0)		chebi:66860		hmdb	HMDB08109;	;formula	C46H90NO8P;	;lipid_maps_instance	LMGP01010902
chebi:69573				ent-Calyxin H		VIHJUBYCOAJPQW-CJIDPTHHSA-N	COc1cc(O)c([C@H](\\C=C\\C[C@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)\\C=C\\c1ccc(O)cc1	C35H34O7	566.64030	InChI=1S/C35H34O7/c1-42-32-22-31(40)33(35(41)34(32)30(39)21-13-24-11-17-27(37)18-12-24)29(25-14-19-28(38)20-15-25)9-5-8-26(36)16-10-23-6-3-2-4-7-23/h2-7,9,11-15,17-22,26,29,36-38,40-41H,8,10,16H2,1H3/b9-5+,21-13+/t26-,29+/m0/s1	(2E)-1-{2,4-dihydroxy-3-[(1R,2E,5R)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenyl-2-hepten-1-yl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)-2-propen-1-one				pmid	21942765;	;formula	C35H34O7
chebi:36454				isocitrate(1-)		C6H7O7	dihydrogen isocitrate	InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-1	[H+].[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O	ODBLHEXUDAPZAU-UHFFFAOYSA-M	191.11558		chebi:36299		formula	C6H7O7
chebi:133476				hydantoin-5-propionate		hydantoin-5-propanoate	171.131	C6H7N2O4	C1(NC(C(N1)CCC(=O)[O-])=O)=O	InChI=1S/C6H8N2O4/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)/p-1	3-(2,5-dioxoimidazolidin-4-yl)propanoate	VWFWNXQAMGDPGG-UHFFFAOYSA-M		chebi:35757		formula	C6H7N2O4
chebi:82218				Sulfallate		XJCLWVXTCRQIDI-UHFFFAOYSA-N	InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3	223.78600	C8H14ClNS2	CCN(CC)C(=S)SCC(Cl)=C				cas	95-06-7;	;kegg	C19096;	;formula	C8H14ClNS2
chebi:91581				LSM-1385		ZHVWWEYETMPAMX-UHFFFAOYSA-N	415.482	C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8O6	InChI=1S/C26H25NO4/c28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)30-22(17)24-25(26,21(15)23(18)31-24)9-10-27(20)13-14-5-6-14/h1-4,7-8,14,20,24,28-29H,5-6,9-13H2	C26H25NO4				lincs	LSM-1385;	;formula	C26H25NO4
chebi:127259				LSM-38819		TULNDZSSKZKGPL-UMFSSWHCSA-N	416.513	C26H28N2O3	InChI=1S/C26H28N2O3/c29-17-23-26(21-12-10-19(11-13-21)7-6-18-4-2-1-3-5-18)22-15-27(16-25(31)28(22)23)24(30)14-20-8-9-20/h1-7,10-13,20,22-23,26,29H,8-9,14-17H2/t22-,23+,26+/m1/s1	C1CC1CC(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5				lincs	LSM-38819;	;formula	C26H28N2O3
chebi:66328				tubocapsanolide F		C28H38O6	FBVUDUMNPFUQRB-PCLPIYRRSA-N	17-hydroxy-27-deoxywithaferin A	[H][C@@]1(CC(C)=C(C)C(=O)O1)[C@@H](C)[C@@]1(O)CC[C@@]2([H])[C@]3([H])C[C@@]4([H])O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@@]3([H])CC[C@]12C	InChI=1S/C28H38O6/c1-14-12-20(33-24(31)15(14)2)16(3)27(32)11-9-18-17-13-23-28(34-23)22(30)7-6-21(29)26(28,5)19(17)8-10-25(18,27)4/h6-7,16-20,22-23,30,32H,8-13H2,1-5H3/t16-,17+,18+,19+,20-,22+,23-,25+,26+,27+,28-/m1/s1	470.59770	(4beta,5beta,6beta,22R)-4,17-dihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione	5beta,6beta-epoxy-4beta,17alpha-dihydroxy-1-oxo-witha-2,24-dienolide		chebi:35681	chebi:32955	chebi:74716	chebi:18946	chebi:51689	chebi:26878		pmid	17417907;	;formula	C28H38O6;	;reaxys	11130284
chebi:117770				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27-,33+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	608.813	C35H52N4O5	FHYFYPZRCDKSKV-CYNXIGLJSA-N		chebi:24995		lincs	LSM-29219;	;formula	C35H52N4O5
chebi:113067				N-[3-[2-(4-chloroanilino)-4-thiazolyl]phenyl]-3-(trifluoromethyl)benzamide		C1=CC(=CC(=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)C3=CSC(=N3)NC4=CC=C(C=C4)Cl	C23H15ClF3N3OS	473.900	InChI=1S/C23H15ClF3N3OS/c24-17-7-9-18(10-8-17)29-22-30-20(13-32-22)14-3-2-6-19(12-14)28-21(31)15-4-1-5-16(11-15)23(25,26)27/h1-13H,(H,28,31)(H,29,30)	UUHURNAMUZNCIW-UHFFFAOYSA-N		chebi:22702		lincs	LSM-24477;	;formula	C23H15ClF3N3OS
chebi:110386				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(3-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C25H29N3O5	451.516	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CN=CC=C5	InChI=1S/C25H29N3O5/c29-14-22-25-20(10-18(32-22)11-23(30)27-13-16-2-1-7-26-12-16)19-9-17(5-6-21(19)33-25)28-24(31)8-15-3-4-15/h1-2,5-7,9,12,15,18,20,22,25,29H,3-4,8,10-11,13-14H2,(H,27,30)(H,28,31)/t18-,20+,22-,25-/m0/s1	MRXIFVFTBXIAKP-GPYREICYSA-N				lincs	LSM-21835;	;formula	C25H29N3O5
chebi:99819				LSM-11198		InChI=1S/C29H36N4O5/c1-18-14-33(19(2)16-34)28(35)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-37-26(18)15-32(5)29(36)30-27-20(3)31-38-21(27)4/h6-13,18-19,26,34H,14-17H2,1-5H3,(H,30,36)/t18-,19+,26+/m1/s1	SNXQORXMPHKSCQ-MVYHEMRASA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@@H](C)CO	C29H36N4O5	520.621				lincs	LSM-11198;	;formula	C29H36N4O5
chebi:88562				PI(16:1(9Z)/18:1(9Z))		PI(34:2)	[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(16:1n7/18:1n9)	835.055	Phosphatidylinositol(34:2)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])(O)=O	PI(16:1w7/18:1w9)	GXAHXPDRXNWFIX-UZBWDOCNSA-N	1-(9Z-Hexadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	1-Palmitoleoyl-2-oleoyl-sn-glycero-3-phosphoinositol	PIno(34:2)	PIno(16:1/18:1)	PI(16:1n7/18:1n9)	Phosphatidylinositol(16:1n7/18:1n9)	PIno(16:1w7/18:1w9)	C43H79O13P	Phosphatidylinositol(16:1w7/18:1w9)	Phosphatidylinositol(16:1/18:1)	InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,35,38-43,46-50H,3-13,15,19-34H2,1-2H3,(H,51,52)/b16-14-,18-17-/t35-,38?,39-,40?,41?,42?,43-/m1/s1	PI(16:1/18:1)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09801;	;metacyc	Phosphatidylinositols;	;formula	C43H79O13P;	;pmid	20671299
chebi:18809				(Z)-1,3-dichloropropene		110.97000	cis-1,3-Dichloro-1-propene	(Z)-1,3-Dichloro-1-propene	(Z)-1,3-Dichloropropene	ClC\\C=C/Cl	(1Z)-1,3-dichloroprop-1-ene	C3H4Cl2	cis-1,3-Dichloropropylene	InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1-	(1Z)-1,3-Dichloro-1-propene	cis-1,3-Dichloropropene	UOORRWUZONOOLO-UPHRSURJSA-N				cas	10061-01-5;	;beilstein	1719557;	;kegg	C06610;	;reaxys	1719557;	;formula	C3H4Cl2
chebi:87555				(R)-fluxametamide		InChI=1S/C20H16Cl2F3N3O3/c1-11-5-12(3-4-16(11)18(29)26-10-27-30-2)17-9-19(31-28-17,20(23,24)25)13-6-14(21)8-15(22)7-13/h3-8,10H,9H2,1-2H3,(H,26,27,29)/t19-/m1/s1	474.26100	BPFUIWLQXNPZHI-LJQANCHMSA-N	CON=CNC(=O)c1ccc(cc1C)C1=NO[C@](C1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F	C20H16Cl2F3N3O3	4-[(5R)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(methoxyamino)methylidene]-2-methylbenzamide		chebi:87552		formula	C20H16Cl2F3N3O3
chebi:116709				5-tert-butyl-2-methyl-3-phenyl-N-(2-pyridinylmethyl)-7-pyrazolo[1,5-a]pyrimidinamine		InChI=1S/C23H25N5/c1-16-21(17-10-6-5-7-11-17)22-26-19(23(2,3)4)14-20(28(22)27-16)25-15-18-12-8-9-13-24-18/h5-14,25H,15H2,1-4H3	GHODFTLMWOCFDA-UHFFFAOYSA-N	CC1=NN2C(=CC(=NC2=C1C3=CC=CC=C3)C(C)(C)C)NCC4=CC=CC=N4	C23H25N5	371.479				lincs	LSM-28162;	;formula	C23H25N5
chebi:115818				N-[(5S,6S,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		DGGJSEMSEUAJQA-OSWQYVSFSA-N	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CC=CC=C3F)C)OC)C	C27H36FN3O4	InChI=1S/C27H36FN3O4/c1-6-26(32)29-21-11-12-22-24(13-21)35-17-19(3)31(15-20-9-7-8-10-23(20)28)14-18(2)25(34-5)16-30(4)27(22)33/h7-13,18-19,25H,6,14-17H2,1-5H3,(H,29,32)/t18-,19+,25+/m0/s1	485.592		chebi:24995		lincs	LSM-27275;	;formula	C27H36FN3O4
chebi:16296		chebi:13028	chebi:42157	chebi:42297	chebi:42206	chebi:21110	chebi:42235	chebi:4257		D-tryptophan		C11H12N2O2	DTR	N[C@H](Cc1c[nH]c2ccccc12)C(O)=O	D-tryptophan	D-TRYPTOPHAN	D-Tryptophan	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1	(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid	(R)-tryptophan	QIVBCDIJIAJPQS-SECBINFHSA-N	204.22526		chebi:16733	chebi:27897		pdbechem	DTR;	;kegg	C00525;	;formula	C11H12N2O2;	;cas	153-94-6;	;metacyc	D-TRYPTOPHAN;	;ymdb	YMDB00998;	;pmid	24097941	22336999	22156410	21560237;	;beilstein	86198;	;hmdb	HMDB13609;	;gmelin	83743;	;drugbank	DB03225;	;reaxys	86198
chebi:78511				mastoparan-B		CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O	1612.05470	InChI=1S/C78H138N20O16/c1-14-47(12)64(98-75(111)61(41-100)94-70(106)55(29-19-23-33-81)90-73(109)58(37-44(6)7)92-69(105)54(28-18-22-32-80)88-67(103)51(83)35-42(2)3)78(114)97-63(46(10)11)77(113)95-60(40-99)74(110)93-59(38-49-39-85-52-26-16-15-25-50(49)52)72(108)86-48(13)66(102)87-53(27-17-21-31-79)68(104)89-56(30-20-24-34-82)71(107)96-62(45(8)9)76(112)91-57(65(84)101)36-43(4)5/h15-16,25-26,39,42-48,51,53-64,85,99-100H,14,17-24,27-38,40-41,79-83H2,1-13H3,(H2,84,101)(H,86,108)(H,87,102)(H,88,103)(H,89,104)(H,90,109)(H,91,112)(H,92,105)(H,93,110)(H,94,106)(H,95,113)(H,96,107)(H,97,114)(H,98,111)/t47-,48-,51-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1	C78H138N20O16	NSFBOCKFBVQQKB-CQWNSWRRSA-N	Mast cell degranulating peptide (Vespa basalis)	L-leucyl-L-lysyl-L-leucyl-L-lysyl-L-seryl-L-isoleucyl-L-valyl-L-seryl-L-tryptophyl-L-alanyl-L-lysyl-L-lysyl-L-valyl-L-leucinamide	Leu-Lys-Leu-Lys-Ser-Ile-Val-Ser-Trp-Ala-Lys-Lys-Val-Leu-NH2	MP-B		chebi:78506		cas	137354-65-5;	;pmid	10667861	11245254	7982452	11478963	2006909	8547331	17298553	8744984	8495209	21884742	9710249	8555423	21924309	8896194;	;formula	C78H138N20O16
chebi:103642				3-cyclohexyl-1-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		STZYNHZFNFWBAK-YDXRHMNESA-N	InChI=1S/C33H55N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24+,25-,30+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	C33H55N5O6	617.821		chebi:24995		lincs	LSM-14986;	;formula	C33H55N5O6
chebi:92433				N-[2-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamic acid tert-butyl ester		CC(C)(C)OC(=O)NCCC1=NN=C(O1)S(=O)(=O)CC2=C(C=C(C=C2)Cl)Cl	436.312	C16H19Cl2N3O5S	KTPSEIKHZBDCBJ-UHFFFAOYSA-N	InChI=1S/C16H19Cl2N3O5S/c1-16(2,3)26-14(22)19-7-6-13-20-21-15(25-13)27(23,24)9-10-4-5-11(17)8-12(10)18/h4-5,8H,6-7,9H2,1-3H3,(H,19,22)		chebi:23697		lincs	LSM-2538;	;formula	C16H19Cl2N3O5S
chebi:36186				cyclobutanedicarboxylic acid		cyclobutanedicarboxylic acids		chebi:35692		formula	
chebi:124533				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-1-methyl-4-imidazolesulfonamide		C28H34F3N5O5S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	InChI=1S/C28H34F3N5O5S/c1-18-12-36(19(2)16-37)27(38)23-11-22(33-42(39,40)26-15-35(4)17-32-26)9-10-24(23)41-25(18)14-34(3)13-20-5-7-21(8-6-20)28(29,30)31/h5-11,15,17-19,25,33,37H,12-14,16H2,1-4H3/t18-,19+,25+/m0/s1	OSESVERSMLPQLU-OSWQYVSFSA-N	609.662		chebi:35358		lincs	LSM-35975;	;formula	C28H34F3N5O5S
chebi:107265				4-(3-fluorophenyl)-2-thiazolamine		194.230	XBHHILITQUEDDC-UHFFFAOYSA-N	C1=CC(=CC(=C1)F)C2=CSC(=N2)N	InChI=1S/C9H7FN2S/c10-7-3-1-2-6(4-7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)	C9H7FN2S				lincs	LSM-18619;	;formula	C9H7FN2S
chebi:48517				7H-xanthine		Xanthine	152.11102	C5H4N4O2	LRFVTYWOQMYALW-UHFFFAOYSA-N	O=c1[nH]c2nc[nH]c2c(=O)[nH]1	3,7-dihydro-1H-purine-2,6-dione	InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)		chebi:15318		wikipedia	Xanthine;	;pdbechem	XAN;	;kegg	C00385;	;formula	C5H4N4O2;	;beilstein	8733;	;metacyc	XANTHINE;	;knapsack	C00019660;	;pmid	22770225;	;cas	69-89-6;	;hmdb	HMDB00292;	;gmelin	142613;	;drugbank	DB02134;	;reaxys	8733
chebi:94678				(3S,4aR,8aR)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide		QAGYKUNXZHXKMR-BBDMRMKHSA-N	InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26+,27+,29-/m1/s1	CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@@H]4CCCC[C@@H]4C[C@H]3C(=O)NC(C)(C)C)O	C32H45N3O4S	567.785		chebi:22475		lincs	LSM-5702;	;formula	C32H45N3O4S
chebi:128580				(2S,3S,3aR,9bR)-7-(1-cyclohexenyl)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CCCCC4)[C@@H]2N1CC5=CC=CC=C5F)CO	C28H34FN3O3	InChI=1S/C28H34FN3O3/c1-2-14-30-27(34)26-22(17-33)21-16-31-24(13-12-20(28(31)35)18-8-4-3-5-9-18)25(21)32(26)15-19-10-6-7-11-23(19)29/h6-8,10-13,21-22,25-26,33H,2-5,9,14-17H2,1H3,(H,30,34)/t21-,22-,25+,26-/m0/s1	MVKXBUFIGWZLPT-RLBRRGQKSA-N	479.587		chebi:22475		lincs	LSM-40134;	;formula	C28H34FN3O3
chebi:48344				(2R,4R)-1-acetyl-4-(4-\{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy\}phenyl)piperazine		1-acetyl-4-(4-{[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine	InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m1/s1	CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1	531.43048	XMAYWYJOQHXEEK-BVAGGSTKSA-N	(2R,4R)-ketoconazole	C26H28Cl2N4O4		chebi:48342		beilstein	5488106;	;formula	C26H28Cl2N4O4
chebi:109973				LSM-21400		452.547	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)CC3=CC=CC=N3)C)[C@@H](C)CO	C25H32N4O4	QZTHWNUUUJWOTB-SPEDKVCISA-N	InChI=1S/C25H32N4O4/c1-5-8-19-11-21-24(27-13-19)33-22(17(2)14-29(25(21)32)18(3)16-30)15-28(4)23(31)12-20-9-6-7-10-26-20/h5-11,13,17-18,22,30H,12,14-16H2,1-4H3/t17-,18-,22-/m0/s1		chebi:35618		lincs	LSM-21400;	;formula	C25H32N4O4
chebi:130872				4-[[[(2S,3R)-8-[[cyclopropyl(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C28H35N3O6	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	InChI=1S/C28H35N3O6/c1-17-13-31(18(2)16-32)27(34)23-12-22(29-26(33)20-8-9-20)10-11-24(23)37-25(17)15-30(3)14-19-4-6-21(7-5-19)28(35)36/h4-7,10-12,17-18,20,25,32H,8-9,13-16H2,1-3H3,(H,29,33)(H,35,36)/t17-,18-,25-/m1/s1	KUULAZFVSMPUFO-QJMRKGMQSA-N	509.595		chebi:22723		lincs	LSM-42421;	;formula	C28H35N3O6
chebi:95147				LSM-6419		CC[C@@H]1[C@@H](C[C@H]2[C@H]1C=C[C@H]3[C@@H]2C[C@@H]4[C@@H]3CC=CC(=O)NCCC[C@H]5C(=O)C(C(=O)CC4)C(=O)N5)C	InChI=1S/C29H40N2O4/c1-3-18-16(2)14-22-20(18)10-11-21-19-6-4-8-26(33)30-13-5-7-24-28(34)27(29(35)31-24)25(32)12-9-17(19)15-23(21)22/h4,8,10-11,16-24,27H,3,5-7,9,12-15H2,1-2H3,(H,30,33)(H,31,35)/t16-,17-,18-,19+,20+,21-,22+,23+,24+,27?/m1/s1	480.640	C29H40N2O4	OKVBETIPPBEVGA-LPFAYABOSA-N		chebi:24995		lincs	LSM-6419;	;formula	C29H40N2O4
chebi:113364				(8S,9R)-9-[[cyclopentylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3CCCC3)[C@@H](C)CO	421.578	InChI=1S/C22H39N5O3/c1-17-12-26(18(2)15-28)22(29)9-6-10-27-20(11-23-24-27)16-30-21(17)14-25(3)13-19-7-4-5-8-19/h11,17-19,21,28H,4-10,12-16H2,1-3H3/t17-,18-,21-/m0/s1	KPNJMWZAUKOQSY-WFXMLNOXSA-N	C22H39N5O3		chebi:24995		lincs	LSM-24775;	;formula	C22H39N5O3
chebi:6141				knipholone		C24H18O8	InChI=1S/C24H18O8/c1-9-7-13(27)20-21(22(29)11-5-4-6-12(26)18(11)24(20)31)16(9)19-14(28)8-15(32-3)17(10(2)25)23(19)30/h4-8,26-28,30H,1-3H3	1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,6-dihydroxy-2-methylanthracene-9,10-dione	DUENHQWYLVQDQK-UHFFFAOYSA-N	COc1cc(O)c(c(O)c1C(C)=O)-c1c(C)cc(O)c2C(=O)c3c(O)cccc3C(=O)c12	Knipholone	434.39490		chebi:51683	chebi:37484	chebi:51867	chebi:76224		kegg	C10365;	;formula	C24H18O8;	;cas	94450-08-5;	;reaxys	6544704;	;knapsack	C00002834;	;pmid	16716917	20600682	10630123	17388630	19345716	18663391
chebi:115510				LSM-26967		CCOC(=O)N1CCN(CC1)C(=O)C2=CC3=C(S2)N=C4C=CC=CN4C3=O	C18H18N4O4S	OODXHJLIJWNJIH-UHFFFAOYSA-N	386.427	InChI=1S/C18H18N4O4S/c1-2-26-18(25)21-9-7-20(8-10-21)17(24)13-11-12-15(27-13)19-14-5-3-4-6-22(14)16(12)23/h3-6,11H,2,7-10H2,1H3				lincs	LSM-26967;	;formula	C18H18N4O4S
chebi:112927				2-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-quinolinecarboxamide		C1CCC2=C(C1)N=C(S2)NC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=CC=C5	385.483	C23H19N3OS	InChI=1S/C23H19N3OS/c27-22(26-23-25-19-12-6-7-13-21(19)28-23)17-14-20(15-8-2-1-3-9-15)24-18-11-5-4-10-16(17)18/h1-5,8-11,14H,6-7,12-13H2,(H,25,26,27)	XMWLVEYNTBHDOP-UHFFFAOYSA-N				lincs	LSM-24337;	;formula	C23H19N3OS
chebi:84100				3-hydroxyoctanoylcarnitine		C15H29NO5	3-[(3-hydroxyoctanoyl)oxy]-4-(trimethylammonio)butanoate	CCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	303.39450	LUBMSOHGUAAXAM-UHFFFAOYSA-N	InChI=1S/C15H29NO5/c1-5-6-7-8-12(17)9-15(20)21-13(10-14(18)19)11-16(2,3)4/h12-13,17H,5-11H2,1-4H3		chebi:17387		formula	C15H29NO5
chebi:128737				N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-(4-phenylphenyl)-2-azetidinyl]methyl]-N-propan-2-ylacetamide		CC(C)N(C[C@@H]1[C@@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CC=CC=C3)C(=O)C	C22H28N2O2	352.471	HKQKKWWMRZRAPL-VSKRKVRLSA-N	InChI=1S/C22H28N2O2/c1-15(2)24(16(3)26)13-20-22(21(14-25)23-20)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,15,20-23,25H,13-14H2,1-3H3/t20-,21-,22+/m1/s1				lincs	LSM-40291;	;formula	C22H28N2O2
chebi:71961				lividomycin A		lividomycine	lividomycin	mannosyldeoxyparomomycin	quintomycin B	761.76970	NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	DBLVDAUGBTYDFR-SWMBIRFSSA-N	InChI=1S/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1	(1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-{[alpha-D-mannopyranosyl-(1->4)-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1->3)-beta-D-ribofuranosyl]oxy}cyclohexyl 2-amino-2,3-dideoxy-alpha-D-ribo-hexopyranoside	C29H55N5O18	lividomicina	SF 767 A	lividomycinum	antibiotic 503-2	antibiotic SF 767 A	O-2-amino-2,3-dideoxy-alpha-D-ribo-hexopyranosyl-(1-4)-O-(O-alpha-D-mannopyranosyl-(1-4)-O-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1-3)-beta-D-ribofuranosyl-(1-5))-2-deoxy-D-streptamine				wikipedia	Lividomycin;	;pdbechem	LIV;	;kegg	C17707;	;formula	C29H55N5O18;	;cas	36441-41-5;	;drugbank	DB04728;	;reaxys	6763509;	;metacyc	CPD-14175;	;pmid	4215906	779697	4203572	1052072	4142798	1047630	4364938	5092786	4945812	5034809
chebi:52967				magnesium orange G(2-)		O.O.O.O.O.O.O.O.Oc1ccc2cc(cc(c2c1\\N=N\\c1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O	magnesium orange G cation	YKSIMRHXTXQDQT-GYWJLNJGSA-L	InChI=1S/C16H12N2O7S2.8H2O/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11;;;;;;;;/h1-9,19H,(H,20,21,22)(H,23,24,25);8*1H2/p-2/b18-17+;;;;;;;;	C16H26N2O15S2	550.51200	7-hydroxy-8-(phenyldiazenyl)naphthalene-1,3-disulfonate--water (1/8)	magnesium orange G dication	C16H10N2O7S2.8H2O		chebi:33554		formula	C16H26N2O15S2	C16H10N2O7S2.8H2O
chebi:34080				1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol		PG(16:0/18:1(9Z))	1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol	C40H77O10P	PG(16:0/18:1)	1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-rac-glycerol)	PAZGBAOHGQRCBP-DDDNOICHSA-N	InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17-/t37?,38-/m1/s1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC	POPG	(19R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda(5)-phosphahexacosan-19-yl (9Z)-octadec-9-enoate	749.00710	{1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho}glycerol		chebi:17517		kegg	C13883;	;reaxys	8382073;	;formula	C40H77O10P;	;lipid_maps_instance	LMGP04010002
chebi:24565				hexamethylphosphoric triamide		HMPT	hexamethylphosphoramide	HMPTA	phosphoric tris(dimethylamide)	hexamethylphosphoric acid triamide	HMPA	HEMPA	hexamethylorthophosphoric triamide	Hexamethylphosphorsaeuretriamid	C6H18N3OP	phosphoric acid hexamethyltriamide	N,N,N',N',N'',N''-hexamethylphosphoric triamide	Hexamethylphosphoramid	GNOIPBMMFNIUFM-UHFFFAOYSA-N	CN(C)P(=O)(N(C)C)N(C)C	InChI=1S/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3	hexamethylphosphoric triamide	phosphoric hexamethyltriamide	179.20050				beilstein	1099903;	;cas	680-31-9;	;kegg	C19250;	;gmelin	3259;	;formula	C6H18N3OP
chebi:48314				triphosphate(2-)		trihydrogen triphosphate	255.93910	H3P3O10(2-)	InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-2	UNXRWKVEANCORM-UHFFFAOYSA-L	H3O10P3	OP([O-])(=O)OP(O)(=O)OP(O)([O-])=O				gmelin	1007259;	;formula	H3O10P3
chebi:92918				LSM-3164		C19H10N2O3	InChI=1S/C19H10N2O3/c22-18-13-5-3-4-10-11(19(23)24)8-9-12(16(10)13)17-20-14-6-1-2-7-15(14)21(17)18/h1-9H,(H,23,24)	C1=CC=C2C(=C1)N=C3N2C(=O)C4=CC=CC5=C(C=CC3=C54)C(=O)O	MYKOWOGZBMOVBJ-UHFFFAOYSA-N	314.295		chebi:25483		lincs	LSM-3164;	;formula	C19H10N2O3
chebi:82576				1-(3-Pyridinyl)-1,4-butanediol		RGJHRVMTLGLFPX-UHFFFAOYSA-N	InChI=1S/C9H13NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9,11-12H,2,4,6H2	167.20500	OCCCC(O)c1cccnc1	C9H13NO2				cas	76014-83-0;	;kegg	C19582;	;formula	C9H13NO2
chebi:60519				Fe4S2O2 iron-sulfur-oxygen cluster		Fe4HO2S2	hybrid [4Fe-2O-2S] cluster	O[Fe]1S[Fe](O[Fe])[S]1[Fe]	InChI=1S/4Fe.H2O.O.2S/h;;;;1H2;;;/q;;;+1;;;;/p-1	320.51700	ZICWPBAJVFMVGN-UHFFFAOYSA-M				pdbechem	FSO;	;formula	Fe4HO2S2
chebi:83014				(4R)-4,8-dimethylnonyl sulfate		CC(C)CCC[C@@H](C)CCCOS([O-])(=O)=O	FCHHMBXKFHPMFQ-LLVKDONJSA-M	InChI=1S/C11H24O4S/c1-10(2)6-4-7-11(3)8-5-9-15-16(12,13)14/h10-11H,4-9H2,1-3H3,(H,12,13,14)/p-1/t11-/m1/s1	(4R)-4,8-dimethylnonyl sulfate	251.36300	C11H23O4S		chebi:58958		reaxys	15883652;	;formula	C11H23O4S;	;pmid	18175993
chebi:92478				2-[[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl]acetic acid ethyl ester		392.327	InChI=1S/C15H12F4N2O4S/c1-2-25-13(22)8-26(23,24)14-20-11(7-12(21-14)15(17,18)19)9-3-5-10(16)6-4-9/h3-7H,2,8H2,1H3	CCOC(=O)CS(=O)(=O)C1=NC(=CC(=N1)C(F)(F)F)C2=CC=C(C=C2)F	YSZZSESTGDKXTF-UHFFFAOYSA-N	C15H12F4N2O4S				lincs	LSM-2595;	;formula	C15H12F4N2O4S
chebi:121350				2-[(5-butyl-1H-1,2,4-triazol-3-yl)thio]-N-(4-sulfamoylphenyl)acetamide		WYQAGVGFMRRUEE-UHFFFAOYSA-N	C14H19N5O3S2	CCCCC1=NC(=NN1)SCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N	369.465	InChI=1S/C14H19N5O3S2/c1-2-3-4-12-17-14(19-18-12)23-9-13(20)16-10-5-7-11(8-6-10)24(15,21)22/h5-8H,2-4,9H2,1H3,(H,16,20)(H2,15,21,22)(H,17,18,19)		chebi:35358		lincs	LSM-32793;	;formula	C14H19N5O3S2
chebi:105577				4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazo]-4-oxo-N-propan-2-ylbutanamide		CC1=NN2C(=N1)C3=CC=CC=C3N=C2NNC(=O)CCC(=O)NC(C)C	C17H21N7O2	SJMVOPDTCFVHTR-UHFFFAOYSA-N	355.395	InChI=1S/C17H21N7O2/c1-10(2)18-14(25)8-9-15(26)21-22-17-20-13-7-5-4-6-12(13)16-19-11(3)23-24(16)17/h4-7,10H,8-9H2,1-3H3,(H,18,25)(H,20,22)(H,21,26)				lincs	LSM-16940;	;formula	C17H21N7O2
chebi:14148				dihydrodipicolinate(2-)		dihydrodipicolinate		chebi:28965		
chebi:28366		chebi:8118	chebi:26016		phorbol 13-decanoate 12-tiglate		C35H52O8	Phorbol 12-tiglate 13-decanoate	phorbol caprate, tiglate	[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)C(\\C)=C\\C)[C@]1(OC(=O)CCCCCCCCC)[C@@]2([H])C1(C)C	QWYNFKKVBDGBLL-KFWZAFQTSA-N	InChI=1S/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)43-35-28(32(35,6)7)25-18-24(20-36)19-33(40)26(17-22(4)29(33)38)34(25,41)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25-26,28,30,36,40-41H,8,10-16,19-20H2,1-7H3/b21-9+/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1	(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl decanoate	600.78258		chebi:37532	chebi:87658		cas	59086-92-9;	;kegg	C09157;	;knapsack	C00003466;	;formula	C35H52O8
chebi:91418				N1'-[3-fluoro-4-[[6-methoxy-7-[3-(4-morpholinyl)propoxy]-4-quinolinyl]oxy]phenyl]-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide		COC1=CC2=C(C=CN=C2C=C1OCCCN3CCOCC3)OC4=C(C=C(C=C4)NC(=O)C5(CC5)C(=O)NC6=CC=C(C=C6)F)F	CXQHYVUVSFXTMY-UHFFFAOYSA-N	C34H34F2N4O6	632.655	InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)		chebi:35618		lincs	LSM-1158;	;formula	C34H34F2N4O6
chebi:76508				(3R,11Z)-3-hydroxyicosenoyl-CoA		InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h11-12,27-30,34-36,40,49,52-53H,4-10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b12-11-/t29-,30-,34-,35-,36+,40-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,11Z)-3-hydroxyicos-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	PREOMQKNJXWCLZ-ZHLMIUQRSA-N	(3R,11Z)-3-hydroxyeicosenoyl-CoA	C41H72N7O18P3S	1076.03300	(3R,11Z)-3-hydroxyicosenoyl-coenzyme A	CCCCCCCC\\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(3R,11Z)-3-hydroxyeicosenoyl-coenzyme A		chebi:15456	chebi:20060	chebi:51006	chebi:33184		formula	C41H72N7O18P3S
chebi:130003				(2S)-2-[(4R,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-8-(4-fluorophenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C25H33FN2O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	InChI=1S/C25H33FN2O4S/c1-17-13-28(18(2)16-29)33(30,31)25-11-8-21(20-6-9-22(26)10-7-20)12-23(25)32-24(17)15-27(3)14-19-4-5-19/h6-12,17-19,24,29H,4-5,13-16H2,1-3H3/t17-,18+,24+/m1/s1	476.606	CNGAJTGATCBZHJ-YTZAWJCFSA-N				lincs	LSM-41554;	;formula	C25H33FN2O4S
chebi:125791				[(1R,2aS,8bS)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(4-methoxyphenyl)methanone		JBDQNBWFIJYPAM-DSITVLBTSA-N	C26H25ClN2O3	InChI=1S/C26H25ClN2O3/c1-32-20-12-8-18(9-13-20)26(31)29-15-23-25(21-4-2-3-5-22(21)29)24(16-30)28(23)14-17-6-10-19(27)11-7-17/h2-13,23-25,30H,14-16H2,1H3/t23-,24+,25+/m1/s1	448.942	COC1=CC=C(C=C1)C(=O)N2C[C@@H]3[C@@H]([C@@H](N3CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C52				lincs	LSM-37360;	;formula	C26H25ClN2O3
chebi:99892				(2S,3S,4S)-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]-2-azetidinecarbonitrile		C23H21FN2O2	376.424	DGEMMPDKDCWCNC-VSKRKVRLSA-N	CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2C#N)C(=O)C3=CC(=CC=C3)F)CO	InChI=1S/C23H21FN2O2/c1-15(2)6-7-16-8-10-17(11-9-16)22-20(13-25)26(21(22)14-27)23(28)18-4-3-5-19(24)12-18/h3-5,8-12,15,20-22,27H,14H2,1-2H3/t20-,21-,22+/m1/s1				lincs	LSM-11271;	;formula	C23H21FN2O2
chebi:106494				1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		498.619	LZTQTXILMDYHIK-IECBHUPTSA-N	InChI=1S/C26H38N6O4/c1-6-9-29-26(34)30-21-7-8-23-22(10-21)25(33)31(4)15-24(35-5)18(2)13-32(19(3)16-36-23)14-20-11-27-17-28-12-20/h7-8,10-12,17-19,24H,6,9,13-16H2,1-5H3,(H2,29,30,34)/t18-,19-,24+/m1/s1	C26H38N6O4	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C		chebi:24995		lincs	LSM-17852;	;formula	C26H38N6O4
chebi:111653				4-fluoro-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		DERWQPYGNBVBMF-VFCRVFHLSA-N	C22H28FN3O5S	465.540	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C22H28FN3O5S/c1-14-12-26(15(2)13-27)22(28)19-10-17(6-9-20(19)31-21(14)11-24-3)25-32(29,30)18-7-4-16(23)5-8-18/h4-10,14-15,21,24-25,27H,11-13H2,1-3H3/t14-,15-,21+/m0/s1		chebi:35358		lincs	LSM-23067;	;formula	C22H28FN3O5S
chebi:2520				Agrostophyllin		InChI=1S/C17H14O4/c1-19-11-5-9-3-4-10-6-13(18)17(20-2)12-8-21-14(7-11)16(9)15(10)12/h3-7,18H,8H2,1-2H3	282.291	C17H14O4	COc1cc2OCc3c(OC)c(O)cc4ccc(c1)c2c34	Agrostophyllin	JUXGBQIIXCBKIW-UHFFFAOYSA-N		chebi:25962		cas	116174-99-3;	;kegg	C10244;	;knapsack	C00002869;	;formula	C17H14O4
chebi:75950				(20S)-protopanaxadiol		dammar-24-ene-3beta,12beta,20S-triol	CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C	24-dammarene-3beta,12beta,20S-triol	PYXFVCFISTUSOO-HKUCOEKDSA-N	460.73210	(3beta,12beta)-dammar-24-ene-3,12,20-triol	dammar-24-ene-3beta,12beta,20-triol	20(S)-APPD	20-Epiprotopanaxadiol	InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1	protopanaxadiol	C30H52O3		chebi:76238		pmid	23006538	23407364	22039120	23022533	24096145	23494798	23391424	23633038	23672053	23867244	23724657	23183919	23877070;	;wikipedia	Protopanaxadiol;	;formula	C30H52O3;	;lipid_maps_instance	LMPR0106080004;	;cas	30636-90-9;	;patent	WO2006001654	US2010234624;	;metacyc	CPD-15449;	;reaxys	3086791
chebi:7953				pemoline		Myamin	Betanamin	176.17200	C9H8N2O2	Nitan	InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)	5-phenyl-2-imino-4-oxazolidinone	Cylert	pemolina	phenylisohydantoin	pheniminooxazolidinone	5-phenyl-2-imino-4-oxooxazolidine	2-amino-5-phenyl-1,3-oxazol-4(5H)-one	5-phenylisohydantion	NC1=NC(=O)C(O1)c1ccccc1	NRNCYVBFPDDJNE-UHFFFAOYSA-N	2-imino-4-keto-5-phenyltetrahydrooxazole	pemoline	Notair	Azoxodon	2-imino-5-phenyl-4-oxazolidinone	Deltamine	Hyton	2-Amino-5-phenyl-4(5H)-oxazolone	pemolinum	phenylpseudohydantoin	Dantromin				wikipedia	Pemoline;	;lincs	LSM-5159;	;kegg	D00744	C07899;	;formula	C9H8N2O2;	;cas	2152-34-3;	;drugbank	DB01230;	;reaxys	151559;	;pmid	772696	2388127	641739	4021028	11216184	2210262	2303976
chebi:91417				6-[difluoro-[6-(1-methyl-4-pyrazolyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline		InChI=1S/C19H13F2N7/c1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15/h2-11H,1H3	377.351	C19H13F2N7	CN1C=C(C=N1)C2=NN3C(=NN=C3C(C4=CC5=C(C=C4)N=CC=C5)(F)F)C=C2	JRWCBEOAFGHNNU-UHFFFAOYSA-N				lincs	LSM-1157;	;formula	C19H13F2N7
chebi:109874				N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		HNBFIRYNWWOTHM-VRUMLPLGSA-N	527.678	InChI=1S/C28H37N3O5S/c1-20(2)8-6-9-23-11-12-27-25(14-23)36-26(21(3)17-31(22(4)19-32)37(27,34)35)18-30(5)28(33)15-24-10-7-13-29-16-24/h7,10-14,16,20-22,26,32H,8,15,17-19H2,1-5H3/t21-,22+,26-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@H]1CN(C)C(=O)CC3=CN=CC=C3)[C@H](C)CO	C28H37N3O5S		chebi:35618		lincs	LSM-21302;	;formula	C28H37N3O5S
chebi:50438		chebi:494229		phenprocoumon		InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3	3-(1'-Phenyl-propyl)-4-oxycoumarin	Phenprocoumarol	280.31780	DQDAYGNAKTZFIW-UHFFFAOYSA-N	4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one	C18H16O3	phenprocoumonum	Fenprocumone	3-(alpha-Phenylpropyl)-4-hydroxycoumarin	3-(alpha-Ethylbenzyl)-4-hydroxycoumarin	phenprocoumon	Phenprocumone	Phenprocoumarole	3-(1-Phenylpropyl)-4-hydroxycoumarin	4-Hydroxy-3-(1-phenylpropyl)-2H-1-benzopyran-2-one	CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O	phenprocoumone	fenprocumon				beilstein	1291115;	;kegg	D05457;	;formula	C18H16O3;	;drugbank	DB00946;	;cas	435-97-2;	;patent	GB805748	US2723276	US3239529	US2872457;	;reaxys	1291115;	;pmid	17275317
chebi:125808				1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(phenylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone		DNCWFJGHBTUPKD-QFIPXVFZSA-N	InChI=1S/C26H31N3O4/c1-27-21-11-19(33-3)9-10-20(21)24-25(27)22(13-30)29(23(31)14-32-2)17-26(24)15-28(16-26)12-18-7-5-4-6-8-18/h4-11,22,30H,12-17H2,1-3H3/t22-/m0/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)CC5=CC=CC=C5)C(=O)COC)CO	449.543	C26H31N3O4				lincs	LSM-37376;	;formula	C26H31N3O4
chebi:73219				arabidopside A		FXAOGBMUKJMRHB-GHTRPZKCSA-N	C43H66O12	774.97690	CC\\C=C/CC1C(CCCCCCCC(=O)OC[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC(=O)CCCCCC2C=CC(=O)C2C\\C=C/CC)C=CC1=O	InChI=1S/C43H66O12/c1-3-5-11-19-33-30(23-25-35(33)45)17-13-8-7-9-15-21-38(47)52-28-32(29-53-43-42(51)41(50)40(49)37(27-44)55-43)54-39(48)22-16-10-14-18-31-24-26-36(46)34(31)20-12-6-4-2/h5-6,11-12,23-26,30-34,37,40-44,49-51H,3-4,7-10,13-22,27-29H2,1-2H3/b11-5-,12-6-/t30?,31?,32-,33?,34?,37-,40+,41+,42-,43-/m1/s1		chebi:73153	chebi:17615	chebi:28034		pmid	16869494	15844959;	;formula	C43H66O12;	;reaxys	11143744	9608958	21245872
chebi:102275				2-[(2R,4aR,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide		InChI=1S/C23H33N3O6S/c1-26-19-10-9-17(13-22(27)24-15-6-4-3-5-7-15)32-21(19)14-31-20-11-8-16(25-33(2,29)30)12-18(20)23(26)28/h8,11-12,15,17,19,21,25H,3-7,9-10,13-14H2,1-2H3,(H,24,27)/t17-,19-,21+/m1/s1	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)NC4CCCCC4	VOOHCFNIWPJMMM-QFUCXCTJSA-N	C23H33N3O6S	479.592		chebi:35358		lincs	LSM-13628;	;formula	C23H33N3O6S
chebi:80849				Methyl nigakinone		COc1c(OC)c(=O)n2c3ccccc3c3ccnc1c23	C16H12N2O3	InChI=1S/C16H12N2O3/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2/h3-8H,1-2H3	280.27810	ATONBUGCNDSBBC-UHFFFAOYSA-N				cas	18110-87-7;	;kegg	C16996;	;formula	C16H12N2O3
chebi:68462				D-talopyranose		D-talopyranose	C6H12O6	WQZGKKKJIJFFOK-WHZQZERISA-N	OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6?/m1/s1	D-talo-Hexose	180.15590		chebi:28458		cas	2595-98-4;	;kegg	C06467;	;pmid	18539029;	;formula	C6H12O6;	;reaxys	6174838
chebi:74866				Trp-Arg		InChI=1S/C17H24N6O3/c18-12(8-10-9-22-13-5-2-1-4-11(10)13)15(24)23-14(16(25)26)6-3-7-21-17(19)20/h1-2,4-5,9,12,14,22H,3,6-8,18H2,(H,23,24)(H,25,26)(H4,19,20,21)/t12-,14-/m0/s1	Tryptophyl-Arginine	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O	360.41090	WR	LCPVBXOHXMBLFW-JSGCOSHPSA-N	tryptophylarginine	C17H24N6O3	L-tryptophyl-L-arginine	L-Trp-L-Arg		chebi:46761		hmdb	HMDB29077;	;reaxys	5776664;	;formula	C17H24N6O3
chebi:99966				N-[(2S,4aR,12aS)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@@H](CC[C@H](O3)CC(=O)NCC4=CC(=CC=C4)F)N(C2=O)C	497.560	BYJFOJVMGKORHN-BGWNEDDSSA-N	C27H32FN3O5	InChI=1S/C27H32FN3O5/c1-3-5-25(32)30-19-8-11-23-21(13-19)27(34)31(2)22-10-9-20(36-24(22)16-35-23)14-26(33)29-15-17-6-4-7-18(28)12-17/h4,6-8,11-13,20,22,24H,3,5,9-10,14-16H2,1-2H3,(H,29,33)(H,30,32)/t20-,22+,24+/m0/s1				lincs	LSM-11345;	;formula	C27H32FN3O5
chebi:97357				2-fluoro-N-[(2R,3S)-4-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methylbenzamide		InChI=1S/C24H33FN2O5S/c1-17-10-12-20(13-11-17)33(30,31)27(19(3)16-28)14-18(2)23(32-5)15-26(4)24(29)21-8-6-7-9-22(21)25/h6-13,18-19,23,28H,14-16H2,1-5H3/t18-,19-,23-/m0/s1	C24H33FN2O5S	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H](C)[C@H](CN(C)C(=O)C2=CC=CC=C2F)OC)[C@@H](C)CO	NDGBDPWBOPYDPZ-YDHSSHFGSA-N	480.595		chebi:35358		lincs	LSM-8736;	;formula	C24H33FN2O5S
chebi:98779				LSM-10158		C20H20N2O3S	InChI=1S/C20H20N2O3S/c1-26(24,25)22-18(13-21)20(19(22)14-23)17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h2-12,18-20,23H,14H2,1H3/t18-,19-,20-/m1/s1	CS(=O)(=O)N1[C@@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C=CC3=CC=CC=C3)CO	YERKJFOBGVBJDV-VAMGGRTRSA-N	368.451				lincs	LSM-10158;	;formula	C20H20N2O3S
chebi:90171				2-hydro-beta-NAD		2-HNAD	2-hydro-beta-nicotinamide adenine dinucleotide	TVJJIHUATXWSJG-NNYOXOHSSA-N	N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5CC(=CC=C5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)O)(=O)O)[C@H]([C@H]3O)O	adenosine 5'-{3-[1-(3-carbamoyl-1,2-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}	InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-3,7-8,10-11,13-16,20-21,29-32H,4-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	665.442	C21H29N7O14P2	2-NADH		chebi:13392	chebi:13389		reaxys	23703691;	;metacyc	CPD-18088;	;formula	C21H29N7O14P2;	;pmid	25531177
chebi:98490				1-[(2S,3R,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2,5-difluorophenyl)urea		HBSXUOUHADHDTK-IDHHARJASA-N	C20H25F2N5O3	InChI=1S/C20H25F2N5O3/c21-13-3-5-15(22)17(9-13)24-20(29)23-16-6-4-14(30-19(16)11-28)7-8-27-10-18(25-26-27)12-1-2-12/h3,5,9-10,12,14,16,19,28H,1-2,4,6-8,11H2,(H2,23,24,29)/t14-,16-,19-/m1/s1	C1C[C@H]([C@H](O[C@H]1CCN2C=C(N=N2)C3CC3)CO)NC(=O)NC4=C(C=CC(=C4)F)F	421.442				lincs	LSM-9869;	;formula	C20H25F2N5O3
chebi:49484		chebi:49481	chebi:33254		3-mercuri-4-aminobenzenesulfonamide		371.78806	[2-amino-5-(sulfamoyl)phenyl]mercury	C6H7HgN2O2S	KGGLGSZFQPTPPT-UHFFFAOYSA-N	3-MERCURI-4-AMINOBENZENESULFONAMIDE	Nc1ccc(cc1[Hg])S(N)(=O)=O	[2-amino-5-(aminosulfonyl)phenyl]mercury	InChI=1S/C6H7N2O2S.Hg/c7-5-1-3-6(4-2-5)11(8,9)10;/h1,3-4H,7H2,(H2,8,9,10);		chebi:35358		beilstein	3670923;	;drugbank	DB04203;	;pdbechem	AMS;	;formula	371.78806	C6H7HgN2O2S
chebi:15704		chebi:7414	chebi:21879	chebi:12668		6-alkylamino-7-beta-D-glucosylpurine		C11H14N5O5R	a N(6)-alkylamino-7-beta-D-glucosylpurine	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2ncnc(N[*])c12	6-alkylamino-7-beta-D-glucosylpurines	N6-Alkylaminopurine-7-beta-D-glucoside	296.25940		chebi:17524		kegg	C04422;	;formula	C11H14N5O5R
chebi:69134				fijianolide B		[H][C@]12CC=C[C@@]([H])(C\\C=C/C(=O)O[C@@H](C[C@]3([H])O[C@@]3([H])[C@@H](O)CC(=C)C[C@H](C)C1)[C@@H](O)\\C=C\\[C@@H]1CC(C)=CCO1)O2	Laulimalide	InChI=1S/C30H42O7/c1-19-12-13-34-23(15-19)10-11-25(31)27-18-28-30(37-28)26(32)17-21(3)14-20(2)16-24-8-4-6-22(35-24)7-5-9-29(33)36-27/h4-6,9-12,20,22-28,30-32H,3,7-8,13-18H2,1-2H3/b9-5-,11-10+/t20-,22-,23+,24-,25-,26-,27-,28-,30-/m0/s1	(1R,3S,7S,8S,10S,12S,15Z,18R)-7-Hydroxy-12-{(1S,2E)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-2-propen-1-yl}-3-methyl-5-methylene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14 -one	514.65030	MSBQEQDLFWWWMV-XZZGLLCESA-N	C30H42O7		chebi:25106		pmid	22129061;	;formula	C30H42O7
chebi:57991				biliverdin(2-)		C33H32N4O6	QBUVFDKTZJNUPP-BBROENKCSA-L	biliverdin	CC1=C(CCC([O-])=O)\\C(/N=C1/C=C1NC(=O)C(C=C)=C/1C)=C\\c1[nH]c(\\C=C2NC(=O)C(C)=C/2C=C)c(C)c1CCC([O-])=O	biliverdin dianion	InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b26-13-,27-14-,28-15-	580.63040		chebi:28965		formula	C33H32N4O6
chebi:93292				6-(2-chlorophenyl)-N-(3-pyridinylmethyl)-4-quinazolinamine		InChI=1S/C20H15ClN4/c21-18-6-2-1-5-16(18)15-7-8-19-17(10-15)20(25-13-24-19)23-12-14-4-3-9-22-11-14/h1-11,13H,12H2,(H,23,24,25)	C20H15ClN4	AFIBHUSAXJIJHX-UHFFFAOYSA-N	C1=CC=C(C(=C1)C2=CC3=C(C=C2)N=CN=C3NCC4=CN=CC=C4)Cl	346.814				lincs	LSM-3644;	;formula	C20H15ClN4
chebi:129426				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		505.629	InChI=1S/C25H35N3O6S/c1-17-13-28(18(2)16-29)25(30)21-7-6-8-22(26-35(5,31)32)24(21)34-23(17)15-27(3)14-19-9-11-20(33-4)12-10-19/h6-12,17-18,23,26,29H,13-16H2,1-5H3/t17-,18-,23+/m1/s1	C25H35N3O6S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=C(C=C3)OC)[C@H](C)CO	IAKBBZLEORGFOS-PNCHPQGNSA-N		chebi:35358		lincs	LSM-40977;	;formula	C25H35N3O6S
chebi:128583				(6R,7R,8R)-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-7-[4-(3-phenylprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C27H24N4O3	HZKQITYUCMARAH-KYPHJKQUSA-N	InChI=1S/C27H24N4O3/c32-18-24-26(21-11-9-20(10-12-21)8-4-7-19-5-2-1-3-6-19)23-16-30(17-25(33)31(23)24)27(34)22-15-28-13-14-29-22/h1-3,5-6,9-15,23-24,26,32H,7,16-18H2/t23-,24-,26+/m0/s1	452.505	C1[C@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)C3=NC=CN=C3)CO)C4=CC=C(C=C4)C#CCC5=CC=CC=C5				lincs	LSM-40137;	;formula	C27H24N4O3
chebi:61873				2-demethylmenaquinol-8		DMKH2-8	C50H72O2	FGYPGICSXJEKCG-AENDIINCSA-N	705.10550	InChI=1S/C50H72O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37,51-52H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(O)c2ccccc2c1O	2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]naphthalene-1,4-diol	2-demethylmenaquinol-8	demethylmenaquinol-8		chebi:55437		pmid	7022156;	;formula	C50H72O2;	;metacyc	CPD-12115
chebi:65503				1,7-bis-(4-hydroxyphenyl)-2,4,6-heptatrienone		WRCGSWXFJPRBPO-CRQXNEITSA-N	InChI=1S/C19H16O3/c20-17-11-7-15(8-12-17)5-3-1-2-4-6-19(22)16-9-13-18(21)14-10-16/h1-14,20-21H/b2-1+,5-3+,6-4+	C19H16O3	(2E,4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-2,4,6-trien-1-one	292.32850	Oc1ccc(cc1)\\C=C\\C=C\\C=C\\C(=O)c1ccc(O)cc1		chebi:76224	chebi:51689		reaxys	15768992;	;formula	C19H16O3;	;pmid	15730265
chebi:93686				3-[2-(2,4-dichlorophenoxy)ethoxy]-2-nitropyridine		C1=CC(=C(N=C1)[N+](=O)[O-])OCCOC2=C(C=C(C=C2)Cl)Cl	C13H10Cl2N2O4	ISKSAGKSHGHMMJ-UHFFFAOYSA-N	InChI=1S/C13H10Cl2N2O4/c14-9-3-4-11(10(15)8-9)20-6-7-21-12-2-1-5-16-13(12)17(18)19/h1-5,8H,6-7H2	329.136		chebi:23697		lincs	LSM-4165;	;formula	C13H10Cl2N2O4
chebi:105370				N-(2-furanylmethyl)-2-[3-(1-oxo-2-phenoxyethyl)-1-indolyl]acetamide		388.417	InChI=1S/C23H20N2O4/c26-22(16-29-17-7-2-1-3-8-17)20-14-25(21-11-5-4-10-19(20)21)15-23(27)24-13-18-9-6-12-28-18/h1-12,14H,13,15-16H2,(H,24,27)	C1=CC=C(C=C1)OCC(=O)C2=CN(C3=CC=CC=C32)CC(=O)NCC4=CC=CO4	C23H20N2O4	PSPVKQXDXRMMBG-UHFFFAOYSA-N				lincs	LSM-16733;	;formula	C23H20N2O4
chebi:125566				carbonic acid [4-[2-(ethoxycarbonylamino)ethyl]-2-ethoxycarbonyloxyphenyl] ethyl ester		C17H23NO8	BNHVRFCGSSWNGD-UHFFFAOYSA-N	CCOC(=O)NCCC1=CC(=C(C=C1)OC(=O)OCC)OC(=O)OCC	369.367	InChI=1S/C17H23NO8/c1-4-22-15(19)18-10-9-12-7-8-13(25-16(20)23-5-2)14(11-12)26-17(21)24-6-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,19)		chebi:35618		lincs	LSM-37099;	;formula	C17H23NO8
chebi:16472		chebi:25886	chebi:7978	chebi:14748		pentan-2-one		C5H10O	Pentan-2-one	2-pentanone	pentan-2-one	CCCC(C)=O	2-Pentanone	InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3	Methyl propyl ketone	XNLICIUVMPYHGG-UHFFFAOYSA-N	86.13230		chebi:51867	chebi:25892		wikipedia	Pentan-2-one;	;agr	IND500714276;	;pdbechem	PNH;	;kegg	C01949;	;hmdb	HMDB34235;	;formula	C5H10O;	;lipid_maps_instance	LMFA12000003;	;cas	107-87-9;	;pmid	22364569;	;metacyc	PENTAN-2-ONE;	;reaxys	506058
chebi:125489				3-(3-methoxy-4-phenylmethoxyphenyl)-2-oxopropanoic acid		InChI=1S/C17H16O5/c1-21-16-10-13(9-14(18)17(19)20)7-8-15(16)22-11-12-5-3-2-4-6-12/h2-8,10H,9,11H2,1H3,(H,19,20)	SFMKYOIUXKXHGF-UHFFFAOYSA-N	COC1=C(C=CC(=C1)CC(=O)C(=O)O)OCC2=CC=CC=C2	C17H16O5	300.307		chebi:35910		lincs	LSM-36989;	;formula	C17H16O5
chebi:129654				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4	C37H49N3O5	XBFLRTYNHZZFRG-LYNDRFBJSA-N	InChI=1S/C37H49N3O5/c1-27-23-40(28(2)26-41)37(43)33-22-32(38-36(42)21-30-14-7-5-8-15-30)18-19-34(33)45-29(3)13-11-12-20-44-35(27)25-39(4)24-31-16-9-6-10-17-31/h5-10,14-19,22,27-29,35,41H,11-13,20-21,23-26H2,1-4H3,(H,38,42)/t27-,28-,29+,35+/m0/s1	615.803		chebi:24995		lincs	LSM-41205;	;formula	C37H49N3O5
chebi:93581				N-methyl-N-(4-methyl-2-thiazolyl)-2-[(6-phenyl-3-pyridazinyl)thio]acetamide		InChI=1S/C17H16N4OS2/c1-12-10-24-17(18-12)21(2)16(22)11-23-15-9-8-14(19-20-15)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3	356.468	POKKSIROKFEGGD-UHFFFAOYSA-N	CC1=CSC(=N1)N(C)C(=O)CSC2=NN=C(C=C2)C3=CC=CC=C3	C17H16N4OS2				lincs	LSM-4029;	;formula	C17H16N4OS2
chebi:72847				15-HEDE		324.49800	InChI=1S/C20H36O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17,19,21H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+	15-hydroxy-11Z,13E-eicosadienoic acid	(11Z,13E)-15-hydroxyicosa-11,13-dienoic acid	C20H36O3	CCCCCC(O)\\C=C\\C=C/CCCCCCCCCC(O)=O	ZTRWPEHMGCHTIT-QWAPPMFBSA-N	(+-)-15-HEDE		chebi:72848		reaxys	3059012;	;formula	C20H36O3
chebi:114378				6-(4-methoxyphenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylic acid O7-ethyl ester O2-methyl ester		C20H20N2O6S	416.449	InChI=1S/C20H20N2O6S/c1-5-28-19(25)16-11(2)21-20-22(15(23)10-14(29-20)18(24)27-4)17(16)12-6-8-13(26-3)9-7-12/h6-10,17H,5H2,1-4H3	CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)OC)C(=O)C=C(S2)C(=O)OC)C	MBBXYEPIGVZHCE-UHFFFAOYSA-N		chebi:51683		lincs	LSM-25838;	;formula	C20H20N2O6S
chebi:116035				N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C25H33N3O4/c1-17-14-27(3)18(2)16-32-22-13-20(26-24(29)19-9-7-6-8-10-19)11-12-21(22)25(30)28(4)15-23(17)31-5/h6-13,17-18,23H,14-16H2,1-5H3,(H,26,29)/t17-,18+,23-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C	439.548	C25H33N3O4	BBNOXYVHIXNILT-IXFSTUDKSA-N		chebi:24995		lincs	LSM-27491;	;formula	C25H33N3O4
chebi:8484				Propapyriogenin A2		Propapyriogenin A2	C30H44O5	LJMPUEBWSQXCRU-LJHQDYJOSA-N	CC1(C)C[C@H]2C3=C[C@@H](O)[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC1=O)C(O)=O	InChI=1S/C30H44O5/c1-25(2)15-18-17-14-19(31)23-27(5)10-9-21(32)26(3,4)20(27)8-11-29(23,7)28(17,6)12-13-30(18,24(34)35)16-22(25)33/h14,18-20,23,31H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,19+,20-,23+,27-,28+,29+,30+/m0/s1	484.668				cas	72933-74-5;	;kegg	C08971;	;knapsack	C00003545;	;formula	C30H44O5
chebi:18209		chebi:14012	chebi:12619	chebi:23353	chebi:45485	chebi:3809	chebi:13299		CoM-S-S-CoB		N-{7-[(2-Sulfoethyl)dithio]heptanoyl}-3-O-phospho-L-threonine	CoM-S-S-CoB	483.51804	InChI=1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/t10-,12+/m1/s1	OBGQLHXSMIBYLN-PWSUYJOCSA-N	C[C@@H](OP(O)(O)=O)[C@H](NC(=O)CCCCCCSSCCS(O)(=O)=O)C(O)=O	O-phosphono-N-{7-[(2-sulfoethyl)disulfanyl]heptanoyl}-L-threonine	Coenzyme M-HTP heterodisulfide	C13H26NO10PS3	Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide	O-PHOSPHONO-N-{(2E)-7-[(2-SULFOETHYL)DITHIO]HEPT-2-ENOYL}-L-THREONINE		chebi:35489	chebi:23356		pdbechem	SHT;	;kegg	C04832;	;come	MOL000133;	;formula	C13H26NO10PS3
chebi:29595				gibberellin A36		C20H26O6	[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)([C@@H](O)CC[C@@]21C=O)C(O)=O	4a-formyl-2beta-hydroxy-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid	(1R,2S,3S,4S,5S,8R,9R,12R)-8-formyl-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid	362.41684	JZBLVVPDEDCVQA-SQLMURCQSA-N	InChI=1S/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1	GA36	Gibberellin A36		chebi:35692	chebi:20859		beilstein	2955378;	;kegg	C11862;	;formula	C20H26O6;	;lipid_maps_instance	LMPR0104170019;	;cas	38076-57-2;	;knapsack	C00000036
chebi:103993				1-[(4-chlorophenyl)-[1-(2-methylbutan-2-yl)-5-tetrazolyl]methyl]-4-methylpiperazine		362.901	CCC(C)(C)N1C(=NN=N1)C(C2=CC=C(C=C2)Cl)N3CCN(CC3)C	C18H27ClN6	InChI=1S/C18H27ClN6/c1-5-18(2,3)25-17(20-21-22-25)16(14-6-8-15(19)9-7-14)24-12-10-23(4)11-13-24/h6-9,16H,5,10-13H2,1-4H3	GVHBAMOZUBPHBK-UHFFFAOYSA-N				lincs	LSM-15347;	;formula	C18H27ClN6
chebi:131324				(3R,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C31H45Cl2N3O4	InChI=1S/C31H45Cl2N3O4/c1-21-17-36(22(2)20-37)31(38)26-16-25(34(4)5)11-13-29(26)40-23(3)9-7-8-14-39-30(21)19-35(6)18-24-10-12-27(32)28(33)15-24/h10-13,15-16,21-23,30,37H,7-9,14,17-20H2,1-6H3/t21-,22-,23+,30+/m0/s1	594.614	HDXBPNDJZFTSGZ-CXDLDTBJSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC(=C(C=C3)Cl)Cl		chebi:24995		lincs	LSM-41730;	;formula	C31H45Cl2N3O4
chebi:61209				N-[2-(4-aminophenyl)ethyl]-4-phenylisonipecotic acid		MECKFKIUTIDCPC-UHFFFAOYSA-N	1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylic acid	Nc1ccc(CCN2CCC(CC2)(C(O)=O)c2ccccc2)cc1	324.41680	InChI=1S/C20H24N2O2/c21-18-8-6-16(7-9-18)10-13-22-14-11-20(12-15-22,19(23)24)17-4-2-1-3-5-17/h1-9H,10-15,21H2,(H,23,24)	C20H24N2O2	1-[2-(4-aminophenyl)ethyl]-4-phenylisonipecotic acid		chebi:33709	chebi:26148		formula	C20H24N2O2
chebi:72864				1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate(2-)		InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H2,42,43,44)/p-2/b13-11-,18-17-,22-20-,28-26-/t37-/m1/s1	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphate(2-)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	2-arachidonoyl-1-palmitoyl-sn-glycero-3-phosphate(2-)	C39H67O8P	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate	(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphate	SPYWWYSOADUXOQ-YABMZCMSSA-L	694.91820	PA(16:0/20:4(5Z,8Z,11Z,14Z))		chebi:58608		formula	C39H67O8P
chebi:88696				LysoPC(18:4(6Z,9Z,12Z,15Z))		LysoPC(18:4/0:0)	Lysophosphatidylcholine(18:4/0:0)	InChI=1S/C26H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,15-16,25,28H,5,8,11,14,17-24H2,1-4H3/b7-6-,10-9-,13-12-,16-15-/t25-/m1/s1	515.621	1-Stearidonoyl-glycero-3-phosphocholine	LPC(18:4)	RVSJNDKZLRQIIG-VDNIJTNNSA-N	LysoPC(18:4n3/0:0)	Lysophosphatidylcholine(18:4)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(O)[H])OP([O-])(=O)OCC[N+](C)(C)C	LyPC(18:4w3/0:0)	LyPC(18:4/0:0)	LyPC(18:4)	Lysophosphatidylcholine(18:4w3/0:0)	LysoPC(18:4w3/0:0)	LPC(18:4n3/0:0)	LPC(18:4/0:0)	LyPC(18:4n3/0:0)	LysoPC(18:4)	C26H46NO7P	(2-{[(2R)-2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Lysophosphatidylcholine(18:4n3/0:0)	LPC(18:4w3/0:0)		chebi:132547	chebi:60479		wikipedia	Lecithin;	;hmdb	HMDB10389;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C26H46NO7P;	;pmid	18953024
chebi:100251				LSM-11626		CCCN1[C@@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)F)[C@H]1[C@H]([C@@H]2CO)C(=O)NCCOC	InChI=1S/C24H30FN3O4/c1-3-11-27-20-13-28-19(9-8-17(24(28)31)15-4-6-16(25)7-5-15)22(27)21(18(20)14-29)23(30)26-10-12-32-2/h4-9,18,20-22,29H,3,10-14H2,1-2H3,(H,26,30)/t18-,20-,21+,22+/m1/s1	IYRJHNQZTHMZFV-YJMBLLCNSA-N	C24H30FN3O4	443.512				lincs	LSM-11626;	;formula	C24H30FN3O4
chebi:79654				3beta-Hydroxy-D-homo-17a-oxa-5alpha-androstan-17-one		SZKJPNYYJWKGMH-BECBKZTQSA-N	C19H30O3	Isoandrololactone	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CCC(=O)O2	InChI=1S/C19H30O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15-,16-,18-,19-/m0/s1	306.43970				kegg	C15136;	;formula	C19H30O3
chebi:73782				praecanson A		CO\\C(=C/C(=O)c1ccccc1)c1c(OC)cc2OC(C)(C)C=Cc2c1OC	9,2',6'-trimethoxy-6'',6''-dimethylpyrano-(3',4':2'',3'')-chalcone	C23H24O5	InChI=1S/C23H24O5/c1-23(2)12-11-16-18(28-23)14-20(26-4)21(22(16)27-5)19(25-3)13-17(24)15-9-7-6-8-10-15/h6-14H,1-5H3/b19-13-	CDFJITYOZNLONM-UYRXBGFRSA-N	380.43370	(2Z)-3-(5,7-dimethoxy-2,2-dimethyl-2H-chromen-6-yl)-3-methoxy-1-phenylprop-2-en-1-one		chebi:23086	chebi:47985		reaxys	5140767;	;formula	C23H24O5;	;lipid_maps_instance	LMPK12120392
chebi:29281		chebi:22325	chebi:2583	chebi:13810		alkyl sulfate		alkyl sulfates		chebi:25704	chebi:26819		
chebi:104638				N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C24H41N3O6S	HNAHSZOZZNPVNF-KEXUJGGDSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C	InChI=1S/C24H41N3O6S/c1-17-14-27(18(2)16-28)24(29)21-13-20(25-34(6,30)31)10-11-22(21)33-19(3)9-7-8-12-32-23(17)15-26(4)5/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18-,19-,23+/m0/s1	499.666		chebi:24995		lincs	LSM-16001;	;formula	C24H41N3O6S
chebi:79208		chebi:84754		beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide		Lactosylceramide	beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O	C16H27NO13R2		chebi:63415		formula	C16H27NO13R2
chebi:88476				DG(16:0/22:1(13Z)/0:0)		DG(16:0/22:1w9)	DG(16:0/22:1n9)	Diacylglycerol	Diglyceride	DAG(16:0/22:1w9)	Diacylglycerol(16:0/22:1)	(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (13Z)-docos-13-enoate	1-Palmitoyl-2-erucoyl-sn-glycerol	651.057	Diacylglycerol(38:1)	DAG(16:0/22:1n9)	Diacylglycerol(16:0/22:1w9)	DG(16:0/22:1)	Diacylglycerol(16:0/22:1n9)	DG(38:1)	DAG(38:1)	C41H78O5	AQKZYWKDVXMSNP-VAINBGCVSA-N	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)[H])O	DAG(16:0/22:1)	InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,39,42H,3-16,19-38H2,1-2H3/b18-17-/t39-/m0/s1		chebi:18035		hmdb	HMDB07116;	;pmid	20671299;	;formula	C41H78O5
chebi:118453				N-[(2S,3R,6S)-6-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridinecarboxamide		C1C[C@H]([C@H](O[C@@H]1CC(=O)NCC2=CC(=CC=C2)F)CO)NC(=O)C3=CC=CC=N3	InChI=1S/C21H24FN3O4/c22-15-5-3-4-14(10-15)12-24-20(27)11-16-7-8-17(19(13-26)29-16)25-21(28)18-6-1-2-9-23-18/h1-6,9-10,16-17,19,26H,7-8,11-13H2,(H,24,27)(H,25,28)/t16-,17+,19+/m0/s1	BVWTUHQTVRXDSV-YQVWRLOYSA-N	C21H24FN3O4	401.432				lincs	LSM-29902;	;formula	C21H24FN3O4
chebi:90081				gamma-linolenoyl-containing glycerolipid		C(*)(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O	(6Z,9Z,12Z)-octadecatrienoyl-containing glycerolipid	261.423	C18H29OR		chebi:33308		formula	C18H29OR
chebi:97814				N-[(4S,7R,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2,2,2-trifluoroethanesulfonamide		C26H40F3N3O5S	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3	IQLGILJFFYEPBE-IMWIBFENSA-N	InChI=1S/C26H40F3N3O5S/c1-18-13-32(14-20-8-6-5-7-9-20)19(2)16-37-23-11-10-21(30-38(34,35)17-26(27,28)29)12-22(23)25(33)31(3)15-24(18)36-4/h10-12,18-20,24,30H,5-9,13-17H2,1-4H3/t18-,19+,24+/m1/s1	563.675		chebi:24995		lincs	LSM-9193;	;formula	C26H40F3N3O5S
chebi:133775				dimethylargininium(1+)		dimethylarginine(1+)	dimethylarginine cation				formula	
chebi:89021				TG(16:1(9Z)/16:0/18:3(9Z,12Z,15Z))[iso6]		LCCSSJALYOQLAY-PXKDUDJKSA-N	C53H94O6	TAG(16:1n7/16:0/18:3n3)	InChI=1S/C53H94O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25-26,50H,4-6,8-9,11-15,17-18,21-22,24,27-49H2,1-3H3/b10-7-,19-16-,23-20-,26-25-/t50-/m1/s1	Tracylglycerol(50:4)	Tracylglycerol(16:1n7/16:0/18:3n3)	TG(50:4)	827.312	(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	TAG(16:1/16:0/18:3)	1-Palmitoleoyl-2-palmitoyl-3-alpha-linolenoyl-glycerol	TAG(16:1w7/16:0/18:3w3)	TG(16:1w7/16:0/18:3w3)	TG(16:1/16:0/18:3)	TAG(50:4)	Tracylglycerol(16:1w7/16:0/18:3w3)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O	1-Palmitoleoyl-2-palmitoyl-3-a-linolenoyl-glycerol	Triacylglycerol	Tracylglycerol(16:1/16:0/18:3)	TG(16:1n7/16:0/18:3n3)	Triglyceride		chebi:17855		hmdb	HMDB10424;	;pmid	20671299;	;formula	C53H94O6
chebi:117017				N-(4-methylphenyl)-2-(3-oxo-5,6-dihydroimidazo[2,1-b]thiazol-2-yl)acetamide		C14H15N3O2S	CC1=CC=C(C=C1)NC(=O)CC2C(=O)N3CCN=C3S2	289.354	RNSVCUZWUDAURS-UHFFFAOYSA-N	InChI=1S/C14H15N3O2S/c1-9-2-4-10(5-3-9)16-12(18)8-11-13(19)17-7-6-15-14(17)20-11/h2-5,11H,6-8H2,1H3,(H,16,18)		chebi:13248		lincs	LSM-28465;	;formula	C14H15N3O2S
chebi:60283				N(6)-isopentenyladenosine		CC(=C)CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	N-isopentenyladenosine	XKOPXXUOWZQFQE-SDBHATRESA-N	InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h6-7,9,11-12,15,21-23H,1,3-5H2,2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1	C15H21N5O4	335.35830	N-(3-methylbut-3-en-1-yl)adenosine		chebi:24909		beilstein	1229211;	;pmid	323854;	;formula	C15H21N5O4
chebi:114601				4-[2-(4-methoxycarbonylphenyl)iminohydrazinyl]benzoic acid methyl ester		C16H15N3O4	InChI=1S/C16H15N3O4/c1-22-15(20)11-3-7-13(8-4-11)17-19-18-14-9-5-12(6-10-14)16(21)23-2/h3-10H,1-2H3,(H,17,18)	COC(=O)C1=CC=C(C=C1)NN=NC2=CC=C(C=C2)C(=O)OC	DFOAQDYVNHMJTD-UHFFFAOYSA-N	313.309		chebi:36054		lincs	LSM-26063;	;formula	C16H15N3O4
chebi:41210				4-METHYLPYRIDIN-2-AMINE		ORLGLBZRQYOWNA-UHFFFAOYSA-N	108.14120	InChI=1S/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)	[H]N([H])c1nc([H])c([H])c(c1[H])C([H])([H])[H]	4-methylpyridin-2-amine	4-METHYLPYRIDIN-2-AMINE	C6H8N2				pdbechem	BVF;	;lincs	LSM-25655;	;formula	C6H8N2
chebi:6111				Kansuinine B		JFOILMZFESGPDU-GXRLDEOZSA-N	C38H42O14	Kansuinine B	InChI=1S/C38H42O14/c1-18-26(50-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,47)35(46)38(24,52-21(4)40)29(42)19(2)28-32(49-28)36(5,6)30(43)25(41)27(18)51-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3/t19-,24-,25+,26-,27-,28-,31+,32+,35-,37-,38+/m0/s1	722.733	C[C@H]1[C@@H]2O[C@H]2C(C)(C)C(=O)[C@H](O)[C@@H](OC(=O)c2ccccc2)C(=C)[C@H](OC(=O)c2ccccc2)[C@H]2[C@@H](OC(C)=O)[C@](C)(O)[C@H](O)[C@]2(OC(C)=O)C1=O		chebi:36054		cas	57685-46-8;	;kegg	C09122;	;knapsack	C00003448;	;formula	C38H42O14
chebi:84158				1-O-(alpha-D-galactopyranosyl)-N-tetradecanoylphytosphingosine		(2S,3S,4R)-N-tetradecanoyl-1-[(alpha-D-galactopyranosyl)oxy]-2-amino-octadecane-3,4-diol	C38H75NO9	alpha-GC, C14:0/C18:0	alpha-GC (C14:0)	RDQPYNDNISLBGF-ZORUMLJWSA-N	alpha-GC(C14:0/C18:0)	N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]tetradecanamide	InChI=1S/C38H75NO9/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-31(41)34(43)30(29-47-38-37(46)36(45)35(44)32(28-40)48-38)39-33(42)27-25-23-21-19-16-14-12-10-8-6-4-2/h30-32,34-38,40-41,43-46H,3-29H2,1-2H3,(H,39,42)/t30-,31+,32+,34-,35-,36-,37+,38-/m0/s1	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC	alpha-GC (C14:0/C18:0)	690.00340		chebi:59389		pmid	21910729;	;formula	C38H75NO9;	;reaxys	11628403
chebi:58052				UDP-alpha-D-glucuronate(3-)		UDP-alpha-D-glucuronate trianion	InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-3/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1	577.26150	C15H19N2O18P2	O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	HDYANYHVCAPMJV-LXQIFKJMSA-K	UDP-alpha-D-glucuronate		chebi:63551		formula	C15H19N2O18P2
chebi:31811				Meglumine		Meglumine	C7H17NO5				cas	6284-40-8;	;kegg	D01796;	;formula	C7H17NO5
chebi:65370				acutoside A		780.98150	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@]1([H])CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C1(C)C	LEQCLUFJRGKLOA-WLMDKFIXSA-N	C42H68O13	InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-35-33(31(48)29(46)24(20-44)53-35)55-34-32(49)30(47)28(45)23(19-43)52-34/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51)/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,39-,40+,41+,42-/m0/s1	(3beta)-3-{[2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}olean-12-en-28-oic acid		chebi:25384		hmdb	HMDB31021;	;pmid	15356999	21314099	1863290	13679102;	;formula	C42H68O13;	;reaxys	4777762
chebi:132052				(S)-demethyl-4-deoxygadusol		(5S)-2,3,5-trihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one	174.152	C7H10O5	OWHGXOODGNBQRG-ZETCQYMHSA-N	InChI=1S/C7H10O5/c8-3-7(12)1-4(9)6(11)5(10)2-7/h8-9,11-12H,1-3H2/t7-/m0/s1	C1(C[C@@](CC(=C1O)O)(CO)O)=O		chebi:48953	chebi:51689		formula	C7H10O5
chebi:82502				7-Nitrobenz[a]anthracene		273.28540	InChI=1S/C18H11NO2/c20-19(21)18-15-8-4-2-6-13(15)11-17-14-7-3-1-5-12(14)9-10-16(17)18/h1-11H	C18H11NO2	[O-][N+](=O)c1c2ccccc2cc2c1ccc1ccccc21	KOPVBVBUIYTJBG-UHFFFAOYSA-N				cas	20268-51-3;	;kegg	C19471;	;formula	C18H11NO2
chebi:62685				norfentanyl		232.32140	CCC(=O)N(C1CCNCC1)c1ccccc1	N-phenyl-N-(piperidin-4-yl)propionamide	N-phenyl-N-(piperidin-4-yl)propanamide	4-(N-propionylanilino)piperidine	InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3	PMCBDBWCQQBSRJ-UHFFFAOYSA-N	4-(N'-phenyl-N'-propionyl)aminopiperidine	N-phenyl-N-4-piperidinylpropionamide	N-phenyl-N-4-piperidinylpropanamide	C14H20N2O		chebi:13248	chebi:29347		reaxys	480031;	;formula	C14H20N2O;	;pmid	20297612	17927164	17329100	16621415	17988466	16302812	20362485	21356580	20462721	17987285	19232849	20542478	20658494	20097932	21132842	19746826
chebi:122935				2-[(1S,3R,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		597.634	InChI=1S/C34H32FN3O6/c35-28-8-4-5-9-29(28)38-34(41)37-22-12-15-30-26(16-22)27-17-25(43-31(20-39)33(27)44-30)18-32(40)36-19-21-10-13-24(14-11-21)42-23-6-2-1-3-7-23/h1-16,25,27,31,33,39H,17-20H2,(H,36,40)(H2,37,38,41)/t25-,27+,31+,33-/m1/s1	C34H32FN3O6	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6	DKMWIPSTNBBBEH-HJKILOPXSA-N		chebi:35618		lincs	LSM-34378;	;formula	C34H32FN3O6
chebi:35164		chebi:11433	chebi:31127		2,4'-dihydroxyacetophenone		KLAKIAVEMQMVBT-UHFFFAOYSA-N	InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2	4-Hydroxyphenacyl alcohol	C8H8O3	2-hydroxy-1-(4-hydroxyphenyl)ethanone	OCC(=O)c1ccc(O)cc1	152.14732	2,4'-Dihydroxyacetophenone		chebi:23776		beilstein	1941305;	;cas	5706-85-4;	;kegg	C13635;	;formula	C8H8O3
chebi:92986				3-(4,5-dihydro-1H-imidazol-2-yl)isoquinoline		197.236	ZXRSVNHYTSSFMN-UHFFFAOYSA-N	InChI=1S/C12H11N3/c1-2-4-10-8-15-11(7-9(10)3-1)12-13-5-6-14-12/h1-4,7-8H,5-6H2,(H,13,14)	C1CN=C(N1)C2=CC3=CC=CC=C3C=N2	C12H11N3				lincs	LSM-3251;	;formula	C12H11N3
chebi:88173				brilliant green		(4-(4-(Diethylamino)benzhydrylene)cyclohexa-2,5-dien-1-ylidene)diethylammonium hydrogen sulphate	C27H34N2O4S	C.I. 42040	Malachite green G	Basic green 1	482.637	InChI=1S/C27H33N2.H2O4S/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4;1-5(2,3)4/h9-21H,5-8H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1	NNBFNNNWANBMTI-UHFFFAOYSA-M	C(C=1C=CC=CC1)(C=2C=CC(=CC2)N(CC)CC)=C3C=CC(C=C3)=[N+](CC)CC.OS([O-])(=O)=O	C.I. Basic Green 1	4-{[4-(diethylamino)phenyl](phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium hydrogen sulfate				wikipedia	Brilliant_Green_(dye);	;cas	633-03-4;	;pmid	25286114	25286113	26231977	26291760	26318700	26392090	25514135	26177467;	;formula	C27H34N2O4S
chebi:64035				threo-5-hydroxy-L-lysine		YSMODUONRAFBET-WHFBIAKZSA-N	Allohydroxy-L-lysine	InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5-/m0/s1	(5S)-5-hydroxy-L-lysine	162.18700	C6H14N2O3	(S,S)-delta-hydroxy-alpha,epsilon-diaminocaproic acid	(2S,5S)-2,6-diamino-5-hydroxyhexanoic acid	allo-hydroxy-L-lysine	allo-5-hydroxy-L-lysine	NC[C@@H](O)CC[C@H](N)C(O)=O	L-aHyl	2,6-diamino-2,3,4,6-tetradeoxy-D-threo-hexonic acid		chebi:60175		beilstein	1723695;	;kegg	C16742;	;reaxys	1723695;	;formula	C6H14N2O3
chebi:85022				N-hexacosanoylsphinganine-1-phosphocholine		C49H101N2O6P	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC	845.30980	SM (d18:0/26:0)	JDLBFYGFHYCXMD-JYHRMSDVSA-N	(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl 2-(trimethylammonio)ethyl phosphate	InChI=1S/C49H101N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h47-48,52H,6-46H2,1-5H3,(H-,50,53,54,55)/t47-,48+/m0/s1		chebi:67090	chebi:72537		formula	C49H101N2O6P
chebi:84279				vinyl benzoate		InChI=1S/C9H8O2/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7H,1H2	148.15860	KOZCZZVUFDCZGG-UHFFFAOYSA-N	C=COC(=O)c1ccccc1	benzoic acid vinyl ester	ethenyl benzoate	C9H8O2		chebi:36054		cas	769-78-8;	;reaxys	2041125;	;formula	C9H8O2;	;pmid	25518943
chebi:91412				4-[(1R)-1-aminoethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide		280.325	JTVBXQAYBIJXRP-SNVBAGLBSA-N	C16H16N4O	InChI=1S/C16H16N4O/c1-10(17)11-2-4-12(5-3-11)16(21)20-14-7-9-19-15-13(14)6-8-18-15/h2-10H,17H2,1H3,(H2,18,19,20,21)/t10-/m1/s1	C[C@H](C1=CC=C(C=C1)C(=O)NC2=C3C=CNC3=NC=C2)N				lincs	LSM-1150;	;formula	C16H16N4O
chebi:80802				Capillene		154.20780	InChI=1S/C12H10/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,9H2,1H3	WXQYRBLGGSLJHA-UHFFFAOYSA-N	CC#CC#CCc1ccccc1	C12H10				cas	520-74-1;	;kegg	C16927;	;formula	C12H10
chebi:91890				6-(1,3-benzodioxol-5-yl)-N-(3-oxolanylmethyl)-4-quinazolinamine		C20H19N3O3	InChI=1S/C20H19N3O3/c1-3-17-16(20(23-11-22-17)21-9-13-5-6-24-10-13)7-14(1)15-2-4-18-19(8-15)26-12-25-18/h1-4,7-8,11,13H,5-6,9-10,12H2,(H,21,22,23)	349.384	C1COCC1CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5	ADJWQFUAOONPHD-UHFFFAOYSA-N				lincs	LSM-1826;	;formula	C20H19N3O3
chebi:133610				N-isobutyrylglycinate		C(CNC(=O)C(C)C)(=O)[O-]	InChI=1S/C6H11NO3/c1-4(2)6(10)7-3-5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9)/p-1	DCICDMMXFIELDF-UHFFFAOYSA-M	isobutyrylglycinate	isobutanoylglycinate	C6H10NO3	144.149	N-(2-methylpropanoyl)glycinate	N-isobutanoylglycinate	(2-methylpropanamido)acetate		chebi:57670	chebi:35757		hmdb	HMDB00730;	;formula	C6H10NO3
chebi:128250				(6S,7R,8R)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C23H22N4O3	C1CC1C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=NC=CN=C5	InChI=1S/C23H22N4O3/c28-14-20-22(17-7-5-16(6-8-17)4-3-15-1-2-15)19-12-26(13-21(29)27(19)20)23(30)18-11-24-9-10-25-18/h5-11,15,19-20,22,28H,1-2,12-14H2/t19-,20+,22-/m1/s1	VCUIMTGMOAETOU-RZUBCFFCSA-N	402.447				lincs	LSM-39805;	;formula	C23H22N4O3
chebi:57908				N-benzoyl-D-arginine zwitterion		NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C([O-])=O	InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1	278.30700	(2R)-5-{[amino(iminio)methyl]amino}-2-(benzoylamino)pentanoate	N(alpha)-benzoyl-D-arginine zwitterion	RSYYQCDERUOEFI-SNVBAGLBSA-N	N(2)-benzoyl-D-arginine zwitterion	C13H18N4O3				formula	C13H18N4O3
chebi:130191				(1S)-N-cyclopentyl-1-(hydroxymethyl)-7-methoxy-1'-(2-methoxy-1-oxoethyl)-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		470.562	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)COC)C(=O)NC5CCCC5)CO	FQRIKMOYJAQYSC-HXUWFJFHSA-N	C25H34N4O5	InChI=1S/C25H34N4O5/c1-27-19-10-17(34-3)8-9-18(19)22-23(27)20(11-30)29(24(32)26-16-6-4-5-7-16)15-25(22)13-28(14-25)21(31)12-33-2/h8-10,16,20,30H,4-7,11-15H2,1-3H3,(H,26,32)/t20-/m1/s1				lincs	LSM-41740;	;formula	C25H34N4O5
chebi:17303		chebi:14622	chebi:44202	chebi:7001	chebi:25419		morphine		285.33770	Morphin	[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45	InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1	Morphia	(5alpha,6alpha)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol	morphinum	Morphine	(5R,6S,9R,13S,14R)-4,5-epoxy-N-methyl-7-morphinen-3,6-diol	(-)-morphine	(5alpha,6alpha)-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol	BQJCRHHNABKAKU-KBQPJGBKSA-N	morfina	17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol	C17H19NO3	morphium	(7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12-METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL				wikipedia	Morphine;	;beilstein	93704;	;pdbechem	MOI;	;kegg	D08233	C01516;	;formula	C17H19NO3;	;drugbank	DB00295;	;cas	57-27-2;	;pdb	1Q0Y;	;pmid	15019787	24096538	23988259	23325235	23292329	23927484	24306419	23555556	17667569	12593758;	;knapsack	C00001889;	;metacyc	MORPHINE
chebi:117677				4,4,4-trifluoro-N-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		LBVOXJOHMPITGR-PWSZPPJVSA-N	InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-41(5,37)38)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)25(35)11-12-27(28,29)30/h9-10,14,18-20,24,31,34H,6-8,11-13,15-17H2,1-5H3/t18-,19-,20+,24+/m0/s1	609.701	C27H42F3N3O7S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F		chebi:24995		lincs	LSM-29126;	;formula	C27H42F3N3O7S
chebi:110542				(5S,6S,9R)-14-[[anilino(oxo)methyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		C30H38N6O6	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C	578.660	InChI=1S/C30H38N6O6/c1-18-15-36(30(39)33-27-20(3)34-42-21(27)4)19(2)17-41-25-14-23(32-29(38)31-22-10-8-7-9-11-22)12-13-24(25)28(37)35(5)16-26(18)40-6/h7-14,18-19,26H,15-17H2,1-6H3,(H,33,39)(H2,31,32,38)/t18-,19+,26+/m0/s1	AHCGLCWYVPJPSC-GNBJCERTSA-N		chebi:24995		lincs	LSM-21989;	;formula	C30H38N6O6
chebi:76046				(+)-(S)-alapyridaine		IGOUMBTVEMUDSU-LURJTMIESA-N	197.18790	(2S)-2-[5-hydroxy-2-(hydroxymethyl)pyridinium-1-yl]propanoate	C[C@@H](C([O-])=O)[n+]1cc(O)ccc1CO	(S)-alapyridaine	InChI=1S/C9H11NO4/c1-6(9(13)14)10-4-8(12)3-2-7(10)5-11/h2-4,6,11H,5H2,1H3,(H-,12,13,14)/t6-/m0/s1	C9H11NO4				reaxys	9553168;	;formula	C9H11NO4;	;pmid	12826533
chebi:116338				N-cyano-N'-propan-2-ylcarbamimidothioic acid [2-(2-methoxyanilino)-2-oxoethyl] ester		InChI=1S/C14H18N4O2S/c1-10(2)17-14(16-9-15)21-8-13(19)18-11-6-4-5-7-12(11)20-3/h4-7,10H,8H2,1-3H3,(H,16,17)(H,18,19)	CC(C)N=C(NC#N)SCC(=O)NC1=CC=CC=C1OC	GUFGTTULDLSCJC-UHFFFAOYSA-N	C14H18N4O2S	306.385		chebi:13248		lincs	LSM-27792;	;formula	C14H18N4O2S
chebi:126426				[(8S,9S,10S)-6-(4-oxanylmethyl)-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		421.576	InChI=1S/C26H35N3O2/c30-19-25-26(22-7-5-21(6-8-22)23-4-3-11-27-16-23)24-18-28(12-1-2-13-29(24)25)17-20-9-14-31-15-10-20/h3-8,11,16,20,24-26,30H,1-2,9-10,12-15,17-19H2/t24-,25-,26+/m1/s1	RJZMBPWJQGQEHM-CYXNTTPDSA-N	C1CCN2[C@H](CN(C1)CC3CCOCC3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C5=CN=CC=C5	C26H35N3O2				lincs	LSM-37991;	;formula	C26H35N3O2
chebi:100102				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-oxanyl(oxo)methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		COC(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4CCOCC4	CYYYAXPAVULRAL-UQWBFEFOSA-N	InChI=1S/C21H27NO7/c1-26-19(24)10-14-9-16-15-8-13(22-21(25)12-4-6-27-7-5-12)2-3-17(15)29-20(16)18(11-23)28-14/h2-3,8,12,14,16,18,20,23H,4-7,9-11H2,1H3,(H,22,25)/t14-,16+,18+,20-/m0/s1	405.442	C21H27NO7				lincs	LSM-11481;	;formula	C21H27NO7
chebi:108353				5-[[3-methyl-1-(4-methylphenyl)-5-oxo-4-pyrazolylidene]methylamino]-1,3-dihydrobenzimidazol-2-one		CC1=CC=C(C=C1)N2C(=O)C(=CNC3=CC4=C(C=C3)NC(=O)N4)C(=N2)C	UETFHPNZJPQCMX-UHFFFAOYSA-N	C19H17N5O2	347.371	InChI=1S/C19H17N5O2/c1-11-3-6-14(7-4-11)24-18(25)15(12(2)23-24)10-20-13-5-8-16-17(9-13)22-19(26)21-16/h3-10,20H,1-2H3,(H2,21,22,26)				lincs	LSM-19729;	;formula	C19H17N5O2
chebi:117009				4-acetamido-N-(2-methoxyethyl)benzamide		InChI=1S/C12H16N2O3/c1-9(15)14-11-5-3-10(4-6-11)12(16)13-7-8-17-2/h3-6H,7-8H2,1-2H3,(H,13,16)(H,14,15)	C12H16N2O3	SLNZOJDVJKGVRO-UHFFFAOYSA-N	CC(=O)NC1=CC=C(C=C1)C(=O)NCCOC	236.268		chebi:48470		lincs	LSM-28457;	;formula	C12H16N2O3
chebi:113961				N-[[(2S,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO	C27H40N4O4	InChI=1S/C27H40N4O4/c1-19-15-31(20(2)18-32)27(34)23-13-22(12-8-11-21-9-6-7-10-21)14-28-26(23)35-24(19)16-30(5)25(33)17-29(3)4/h13-14,19-21,24,32H,6-7,9-11,15-18H2,1-5H3/t19-,20+,24+/m0/s1	484.632	IGZSDNHYZBOXGY-DCLXLUIPSA-N				lincs	LSM-25393;	;formula	C27H40N4O4
chebi:126235				(6R,7R,8S)-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F	C25H27FN2O4S	470.558	InChI=1S/C25H27FN2O4S/c1-17(2)5-3-6-18-9-11-19(12-10-18)25-22-14-27(15-24(30)28(22)23(25)16-29)33(31,32)21-8-4-7-20(26)13-21/h4,7-13,17,22-23,25,29H,5,14-16H2,1-2H3/t22-,23+,25+/m0/s1	CLEQMQKIMXWXCD-JBRSBNLGSA-N				lincs	LSM-37802;	;formula	C25H27FN2O4S
chebi:83866				N-acyl-D-galactosylsphingosine		C25H46NO8R	N-acyl-D-galactosylsphing-4-enine	D-galactosylceramide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC([*])=O	D-GalCer		chebi:82830	chebi:36498		formula	C25H46NO8R
chebi:113008				N-[[5-chloro-1-(2-chlorophenyl)-3-methyl-4-pyrazolyl]methylideneamino]carbamic acid ethyl ester		CCOC(=O)NN=CC1=C(N(N=C1C)C2=CC=CC=C2Cl)Cl	WMDJBMOPWXYAEA-UHFFFAOYSA-N	C14H14Cl2N4O2	341.193	InChI=1S/C14H14Cl2N4O2/c1-3-22-14(21)18-17-8-10-9(2)19-20(13(10)16)12-7-5-4-6-11(12)15/h4-8H,3H2,1-2H3,(H,18,21)				lincs	LSM-24418;	;formula	C14H14Cl2N4O2
chebi:34882				Naphthyl-2-hydroxymethyl-succinyl CoA		C36H48N7O20P3S	1023.790	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)C(O)c1ccc2ccccc2c1	RMOYWSYICKVNGV-JRBQSZAISA-N	InChI=1S/C36H48N7O20P3S/c1-36(2,30(49)33(50)39-10-9-24(44)38-11-12-67-35(51)22(14-25(45)46)27(47)21-8-7-19-5-3-4-6-20(19)13-21)16-60-66(57,58)63-65(55,56)59-15-23-29(62-64(52,53)54)28(48)34(61-23)43-18-42-26-31(37)40-17-41-32(26)43/h3-8,13,17-18,22-23,27-30,34,47-49H,9-12,14-16H2,1-2H3,(H,38,44)(H,39,50)(H,45,46)(H,55,56)(H,57,58)(H2,37,40,41)(H2,52,53,54)/t22?,23-,27?,28-,29-,30?,34-/m1/s1	Naphthyl-2-hydroxymethyl-succinyl CoA				kegg	C14118;	;formula	C36H48N7O20P3S
chebi:72873				cardiolipin 58:3(2-)		C67H122O17P2	CL 58:3		chebi:62237		pmid	19656950;	;formula	C67H122O17P2
chebi:43313				N-[(1R)-2-\{(2S)-2-[(3-carbamimidamidopropyl)carbamoyl]piperidin-1-yl\}-1-(cyclohexylmethyl)-2-oxoethyl]glycine		N-[(1R)-2-{(2S)-2-[(3-carbamimidamidopropyl)carbamoyl]piperidin-1-yl}-1-(cyclohexylmethyl)-2-oxoethyl]glycine	CDPROXZBMHOBTQ-SJORKVTESA-N	C21H38N6O4	438.56446	InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1	[H]OC(=O)C([H])([H])N([H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(\\N([H])[H])=N/[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	{[(1R)-2-((2S)-2-{[(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)AMINO]CARBONYL}PIPERIDINYL)-1-(CYCLOHEXYLMETHYL)-2-OXOETHYL]AMINO}ACETIC ACID		chebi:48592		pdbechem	IGN;	;formula	C21H38N6O4
chebi:30141				sodium tetrahydroaluminate		54.00307	Na[AlH4]	MNYCIYRTKITUKR-UHFFFAOYSA-N	sodium aluminum hydride	[Na+].[H][Al-]([H])([H])[H]	AlH4Na	sodium tetrahydroaluminate(1-)	InChI=1S/Al.Na.4H/q-1;+1;;;;	sodium aluminum tetrahydride	aluminum sodium hydride	sodium tetrahydridoaluminate	sodium tetrahydroaluminate				cas	13770-96-2;	;gmelin	91541;	;formula	AlH4Na
chebi:30933		chebi:20192	chebi:1661		3-phosphonooxypyruvic acid		C3H5O7P	3-Phosphohydroxypyruvic acid	InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)	LFLUCDOSQPJJBE-UHFFFAOYSA-N	3-Phosphonooxypyruvic acid	2-oxo-3-(phosphonooxy)propanoic acid	Hydroxypyruvic acid phosphate	phosphohydroxypyruvic acid	184.04136	OC(=O)C(=O)COP(O)(O)=O		chebi:36952		cas	3913-50-6;	;pdbechem	HPV;	;kegg	C03232;	;formula	C3H5O7P;	;beilstein	4246841;	;knapsack	C00019657
chebi:59149				3-[(4-chlorophenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone		InChI=1S/C13H15ClO5S/c1-13(2)7-9(12(15)19-13)8-18-20(16,17)11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3	3-[(4-chlorobenzenesulfonyl)oxymethyl]-5,5-dimethyldihydro-2(3H)-furanone	CC1(C)CC(COS(=O)(=O)c2ccc(Cl)cc2)C(=O)O1	HDBZILYPRPDNTH-UHFFFAOYSA-N	C13H15ClO5S	(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-chlorobenzenesulfonate	318.77300	3-(4-chlorobenzenesulfonyl)oxymethyl-5,5-dimethyldihydro-2(3H)-furanone	(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-chlorobenzene-1-sulfonate		chebi:38094	chebi:22950		pmid	8075361	8075360;	;formula	C13H15ClO5S
chebi:67620				chaetoviridin H		InChI=1S/C23H26O6/c1-6-12(2)7-8-16-9-15-10-18(25)23(5)20(17(15)11-28-16)19(22(27)29-23)21(26)13(3)14(4)24/h7-14,24H,6H2,1-5H3/b8-7+/t12-,13-,14+,23+/m0/s1	HKVYPGSRVJADQC-HCSAQBBQSA-N	C23H26O6	398.44890	(6aS)-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6H-furo[2,3-h]isochromene-6,8(6aH)-dione	CC[C@H](C)\\C=C\\C1=CC2=CC(=O)[C@@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@@H](C)O)=C3C2=CO1		chebi:37581	chebi:35681	chebi:51689		pmid	21548578;	;formula	C23H26O6;	;reaxys	21577522
chebi:17788		chebi:14740	chebi:26181	chebi:7945	chebi:25859		polygalacturonate		polygalacturonates	polygalacturonate	Poly(1,4-alpha-D-galacturonate)(n)	Poly(1,4-alpha-D-galacturonate)	poly(1,4-alpha-D-galacturonate)	C12H18O13(C6H8O6)n	poly(1,4-alpha-D-galacturonate)(n)	Pectic acid	Poly(1,4-alpha-D-galacturonate)(n-1)	pectate	alpha-D-Polygalacturonic acid	poly(1,4-alpha-D-galacturonate)(m-2)	poly(1,4-alpha-D-galacturonate)(n-1)	Pectate	Poly(1,4-alpha-D-galacturonate)(m-2)				kegg	C00470;	;formula	C12H18O13(C6H8O6)n
chebi:102653				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)O	C22H21F3N2O6	InChI=1S/C22H21F3N2O6/c23-22(24,25)11-1-3-12(4-2-11)26-21(31)27-13-5-6-17-15(7-13)16-8-14(9-19(29)30)32-18(10-28)20(16)33-17/h1-7,14,16,18,20,28H,8-10H2,(H,29,30)(H2,26,27,31)/t14-,16-,18+,20+/m0/s1	466.408	RRHNJWQDAKAZMZ-LBLLVPRASA-N				lincs	LSM-14000;	;formula	C22H21F3N2O6
chebi:94938				1-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO	596.697	C30H36N4O7S	FVBMANNWVHBCBY-GNMOFYLKSA-N	InChI=1S/C30H36N4O7S/c1-20-17-34(21(2)19-35)29(36)25-11-8-12-26(32-30(37)31-22-9-6-5-7-10-22)28(25)41-27(20)18-33(3)42(38,39)24-15-13-23(40-4)14-16-24/h5-16,20-21,27,35H,17-19H2,1-4H3,(H2,31,32,37)/t20-,21-,27+/m1/s1		chebi:35358		lincs	LSM-6157;	;formula	C30H36N4O7S
chebi:127692				4-chloro-N-[(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		InChI=1S/C35H44Cl3N3O6S/c1-23-19-41(24(2)22-42)35(43)30-18-28(39-48(44,45)29-12-9-27(36)10-13-29)11-15-33(30)47-25(3)7-5-6-16-46-34(23)21-40(4)20-26-8-14-31(37)32(38)17-26/h8-15,17-18,23-25,34,39,42H,5-7,16,19-22H2,1-4H3/t23-,24+,25-,34+/m1/s1	C35H44Cl3N3O6S	ORTMWWQHMCADOR-NSNSFMLXSA-N	741.167	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl		chebi:24995		lincs	LSM-39249;	;formula	C35H44Cl3N3O6S
chebi:52184				2-bromoporphyrin		C20H13BrN4	OKBYNQIRLPVVIC-ZFGIDIDVSA-N	Brc1cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3	2-bromoporphyrin	InChI=1S/C20H13BrN4/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18/h1-11,22,25H/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-	389.24800	2-bromoporphine				formula	C20H13BrN4
chebi:58934				2,2'-iminodipropanoate(1-)		2,2'-iminodipropanoate	2,2'-azaniumyldipropanoate	2,2'-iminodipropanoate anion	2,2'-iminodipropionate(1-)	2,2'-ammoniodipropanoate	C6H10NO4	InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-1	2-[(1-carboxylatoethyl)azaniumyl]propanoate	CC([NH2+]C(C)C([O-])=O)C([O-])=O	FIOHTMQGSFVHEZ-UHFFFAOYSA-M	160.14790		chebi:35693		gmelin	1147287;	;formula	C6H10NO4
chebi:84308				(14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriacontapentaenoate		2-OH-32:5n-6	InChI=1S/C32H54O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(33)32(34)35/h6-7,9-10,12-13,15-16,18-19,31,33H,2-5,8,11,14,17,20-30H2,1H3,(H,34,35)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18-	(14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriaconta-14,17,20,23,26-pentaenoate	2-hydroxy-(14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoate	C32H53O3	485.76200	ZVSKGAPKGHLKJF-WMPRHZDHSA-M	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCC(O)C([O-])=O		chebi:76176	chebi:58950	chebi:131871		formula	C32H53O3
chebi:35839				arsorane		79.96130	AsH5	[H][As]([H])([H])([H])[H]	arsorane	InChI=1S/AsH5/h1H5	FFBCLZHRHDRKFK-UHFFFAOYSA-N	lambda(5)-arsane				gmelin	693277;	;formula	AsH5
chebi:111459				5-[(2-chlorophenoxy)methyl]-3-pyridin-4-yl-1,2,4-oxadiazole		C14H10ClN3O2	KICGTBMPZOAUDM-UHFFFAOYSA-N	C1=CC=C(C(=C1)OCC2=NC(=NO2)C3=CC=NC=C3)Cl	InChI=1S/C14H10ClN3O2/c15-11-3-1-2-4-12(11)19-9-13-17-14(18-20-13)10-5-7-16-8-6-10/h1-8H,9H2	287.702		chebi:35618		lincs	LSM-22915;	;formula	C14H10ClN3O2
chebi:130146				N-[(2S,3S)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		InChI=1S/C26H34F3N5O6/c1-14-11-34(15(2)13-35)24(37)19-10-18(30-22(36)8-9-26(27,28)29)6-7-20(19)39-21(14)12-33(5)25(38)31-23-16(3)32-40-17(23)4/h6-7,10,14-15,21,35H,8-9,11-13H2,1-5H3,(H,30,36)(H,31,38)/t14-,15+,21+/m0/s1	BNEDOCMZXPXXCZ-PDSXEYIOSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@H](C)CO	569.574	C26H34F3N5O6				lincs	LSM-41696;	;formula	C26H34F3N5O6
chebi:74045				GDP-4-amino-4,6-dideoxy-alpha-D-mannose		InChI=1S/C16H26N6O14P2/c1-4-6(17)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)27/h3-6,8-11,14-15,23-26H,2,17H2,1H3,(H,28,29)(H,30,31)(H3,18,20,21,27)/t4-,5-,6-,8-,9+,10-,11+,14-,15-/m1/s1	guanosine 5'-[3-(4-azaniumyl-4,6-dideoxy-alpha-D-mannopyranose) dihydrogen diphosphate]	588.35700	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1N	PMFIPWCEUCAMAY-YVXBHLEUSA-N	GDP-alpha-D-perosamine	C16H26N6O14P2				pdbechem	JB2;	;formula	C16H26N6O14P2
chebi:129814				(1R,2aR,8bR)-4-benzoyl-N-(2-chlorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		C1[C@H]2[C@H]([C@@H](N2C(=O)NC3=CC=CC=C3Cl)CO)C4=CC=CC=C4N1C(=O)C5=CC=CC=C5	447.914	SIBKUGQEZAGQEJ-RJGXRXQPSA-N	InChI=1S/C25H22ClN3O3/c26-18-11-5-6-12-19(18)27-25(32)29-21-14-28(24(31)16-8-2-1-3-9-16)20-13-7-4-10-17(20)23(21)22(29)15-30/h1-13,21-23,30H,14-15H2,(H,27,32)/t21-,22-,23+/m0/s1	C25H22ClN3O3				lincs	LSM-41365;	;formula	C25H22ClN3O3
chebi:31687				idebenone		6-(10-hydroxydecyl)-2,3-dimethoxy-5-methyl-p-benzoquinone	2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione	idebenona	6-(10-hydroxydecyl)-2,3-dimethoxy-5-methyl-1,4-benzoquinone	JGPMMRGNQUBGND-UHFFFAOYSA-N	BRN 2001459	COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O	2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-1,4-benzoquinone	338.43850	CV 2619	2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-p-benzoquinone	2,3-dimethoxy-5-methyl-6-(10'-hydroxydecyl)-1,4-benzoquinone	C19H30O5	idebenonum	InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3	idebenone		chebi:15734	chebi:132124		wikipedia	Idebenone;	;lincs	LSM-5505;	;kegg	D01750;	;formula	C19H30O5;	;cas	58186-27-9;	;patent	DE2519730	US4271083;	;pmid	22269948	2669658	19283350	7988944	19283347	7981485	23859348	18710357	11207459	15374364	20955109	18045357;	;reaxys	2001459
chebi:38962				thiometon		OPASCBHCTNRLRM-UHFFFAOYSA-N	S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl dithiophosphate	S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl phosphorodithioate	O,O-Dimethyl-S-(2-ethylmercaptoethyl) dithiophosphate	C6H15O2PS3	M 81	Phosphorodithioic acid, S-(2-(ethylthio)ethyl) O,O-dimethyl ester	CCSCCSP(=S)(OC)OC	246.35386	InChI=1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3	Ekatin				cas	640-15-3;	;beilstein	1707379;	;kegg	C18665;	;formula	C6H15O2PS3
chebi:127351				(2S,3S)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C27H36N4O3/c1-19-15-31(20(2)18-32)27(33)24-13-23(22-7-5-4-6-8-22)14-29-26(24)34-25(19)17-30(3)16-21-9-11-28-12-10-21/h7,9-14,19-20,25,32H,4-6,8,15-18H2,1-3H3/t19-,20-,25+/m0/s1	C27H36N4O3	464.601	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	LZXHUUDTJFFTFM-ZYLNGJIFSA-N		chebi:35618		lincs	LSM-38909;	;formula	C27H36N4O3
chebi:58236				N-feruloylglycinate		C12H12NO5	COc1cc(\\C=C\\C(=O)NCC([O-])=O)ccc1O	N-feruloylglycinate anion	N-feruloylglycinate(1-)	InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/p-1/b5-3+	250.22740	N-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]glycinate	{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino}acetate	CLGNQAIRBLDHIN-HWKANZROSA-M		chebi:57670		formula	C12H12NO5
chebi:41456		chebi:41454	chebi:36127		cyclopentane-1,3-dione		1,3-cyclopentanedione	cyclopentane-1,3-dione	LOGSONSNCYTHPS-UHFFFAOYSA-N	C5H6O2	1,3-cyclopentadione	98.09994	InChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2	O=C1CCC(=O)C1		chebi:36140	chebi:67265		beilstein	1362728;	;cas	3859-41-4;	;pdbechem	CEJ;	;gmelin	200797;	;formula	98.09994	C5H6O2
chebi:98564				N-[(4R,7R,8S)-5-(1,3-benzodioxole-5-carbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		561.649	InChI=1S/C27H35N3O8S/c1-6-39(33,34)28-20-8-10-22-21(12-20)27(32)29(4)14-25(35-5)17(2)13-30(18(3)15-36-22)26(31)19-7-9-23-24(11-19)38-16-37-23/h7-12,17-18,25,28H,6,13-16H2,1-5H3/t17-,18-,25-/m1/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC4=C(C=C3)OCO4)C	C27H35N3O8S	UZJARJIYRQCXCT-QJMRKGMQSA-N		chebi:24995		lincs	LSM-9943;	;formula	C27H35N3O8S
chebi:79577				3-Ethoxyandrosta-3,5-dien-17beta-ol propanoate		InChI=1S/C24H36O3/c1-5-22(25)27-21-10-9-19-18-8-7-16-15-17(26-6-2)11-13-23(16,3)20(18)12-14-24(19,21)4/h7,15,18-21H,5-6,8-14H2,1-4H3/t18-,19-,20-,21-,23-,24-/m0/s1	NULCEDVSYYAIBD-CGRIZKAYSA-N	C24H36O3	CCOC1=CC2=CC[C@H]3[C@@H]4CC[C@H](OC(=O)CC)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	372.54080				kegg	C15057;	;formula	C24H36O3
chebi:95410				LSM-6789		InChI=1S/C26H33N3O5/c1-5-7-19-11-22-24(27-12-19)34-23(17(2)13-29(25(22)31)18(3)16-30)15-28(4)14-20-8-6-9-21(10-20)26(32)33/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,32,33)/t17-,18-,23+/m0/s1	467.558	C26H33N3O5	FNIHZEFWPVWWQI-IUKKYPGJSA-N	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)CC3=CC=CC(=C3)C(=O)O)C)[C@@H](C)CO		chebi:22723		lincs	LSM-6789;	;formula	C26H33N3O5
chebi:100687				LSM-12061		415.484	C[C@@H]1C(=O)N(C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	LYYREMJMDQKNES-SKWUIDRYSA-N	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-19-18(28-4)9-8-16(30-19)10-11-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16-,18+,19-/m1/s1	C22H29N3O5		chebi:24995		lincs	LSM-12061;	;formula	C22H29N3O5
chebi:46781				pyrrolidinehydroxamic acid		pyrrolidinehydroxamic acids		chebi:24650		formula	
chebi:101465				(2S,3S,4R)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-[4-(3-pyridinyl)phenyl]-2-azetidinecarbonitrile		337.373	InChI=1S/C19H19N3O3/c1-25-12-18(24)22-16(9-20)19(17(22)11-23)14-6-4-13(5-7-14)15-3-2-8-21-10-15/h2-8,10,16-17,19,23H,11-12H2,1H3/t16-,17+,19+/m1/s1	NONDGOMIDWLUNU-AOIWGVFYSA-N	C19H19N3O3	COCC(=O)N1[C@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CN=CC=C3)CO				lincs	LSM-12828;	;formula	C19H19N3O3
chebi:94092				3-(1H-benzimidazol-2-yl)-6-methoxy-1-benzopyran-2-imine		CGPDLANLOXPJHX-UHFFFAOYSA-N	291.305	C17H13N3O2	InChI=1S/C17H13N3O2/c1-21-11-6-7-15-10(8-11)9-12(16(18)22-15)17-19-13-4-2-3-5-14(13)20-17/h2-9,18H,1H3,(H,19,20)	COC1=CC2=C(C=C1)OC(=N)C(=C2)C3=NC4=CC=CC=C4N3				lincs	LSM-4698;	;formula	C17H13N3O2
chebi:107966				1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-[3-(4-morpholinyl)propyl]thiourea		CC1=CC(=CC=C1)CCN(CC2=CC3=CC(=C(C=C3NC2=O)OC)OC)C(=S)NCCCN4CCOCC4	InChI=1S/C29H38N4O4S/c1-21-6-4-7-22(16-21)8-11-33(29(38)30-9-5-10-32-12-14-37-15-13-32)20-24-17-23-18-26(35-2)27(36-3)19-25(23)31-28(24)34/h4,6-7,16-19H,5,8-15,20H2,1-3H3,(H,30,38)(H,31,34)	FTVZHURJKBLCBP-UHFFFAOYSA-N	C29H38N4O4S	538.704				lincs	LSM-19343;	;formula	C29H38N4O4S
chebi:129741				N-[[(2R,3S,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methylpropyl)propanamide		InChI=1S/C23H34N2O3/c1-4-21(27)24(13-16(2)3)14-19-22(17-9-6-5-7-10-17)20(15-26)25(19)23(28)18-11-8-12-18/h5-7,9-10,16,18-20,22,26H,4,8,11-15H2,1-3H3/t19-,20+,22-/m0/s1	C23H34N2O3	386.529	WJFNXVHTYUOYSG-VWPQPMDRSA-N	CCC(=O)N(C[C@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3)CC(C)C				lincs	LSM-41292;	;formula	C23H34N2O3
chebi:112042				3-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-13-20(27-25(30)19-8-7-9-21(12-19)32-5)10-11-22(23)26(31)29(4)15-24(17)33-6/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18+,24+/m1/s1	C26H35N3O5	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C	VOXXDJJXVVGJRQ-YTZAWJCFSA-N	469.574		chebi:24995		lincs	LSM-23455;	;formula	C26H35N3O5
chebi:60946		chebi:85026		alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-Glc		Gal-alpha(1,3)Gal-beta(1,4)Glc	3'-galactosyllactose	ODDPRQJTYDIWJU-HLICEBNFSA-N	(Gal)2 (Glc)1	OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	Gala1-3Galb1-4Glc	alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-Glcp	isoglobotriose	alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose	504.43710	Gal-alpha1,3Gal-beta1,4Glc	C18H32O16	InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14-,15+,16?,17-,18+/m1/s1	alphaGal1-3betaGal1-4Glc				kegg	G00419;	;pmid	11125830	11844492	7982214	16494472	8154046	10482447	12868864	25568069	17991151	17724458	10096519;	;formula	C18H32O16;	;reaxys	5780437
chebi:96147				1-[2-[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]ethynyl]-1-cyclopentanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@H]1CNC)[C@@H](C)CO	LZCYHHOYYPSMEH-UWVAXJGDSA-N	C22H32N2O5S	InChI=1S/C22H32N2O5S/c1-16-14-24(17(2)15-25)30(27,28)21-7-6-18(8-11-22(26)9-4-5-10-22)12-19(21)29-20(16)13-23-3/h6-7,12,16-17,20,23,25-26H,4-5,9-10,13-15H2,1-3H3/t16-,17+,20+/m1/s1	436.567		chebi:35618		lincs	LSM-7526;	;formula	C22H32N2O5S
chebi:82772				N(4)-aminopropylspermine(5+)		InChI=1S/C13H33N5/c14-6-3-10-17-9-1-2-11-18(12-4-7-15)13-5-8-16/h17H,1-16H2/p+5	[NH3+]CCC[NH2+]CCCC[NH+](CCC[NH3+])CCC[NH3+]	N,N,N'-tris(3-azaniumylpropyl)butane-1,4-diaminium	N(4)-(3-aminopropyl)spermine(5+)	C13H38N5	264.47160	N(4)-aminopropylspermine	UAGCUQRCYLGHHF-UHFFFAOYSA-S				pmid	24610711;	;formula	C13H38N5
chebi:45563		chebi:22028	chebi:45562		S-acetyl-L-cysteine		S-acetylcysteine	S-acetyl-L-cysteine	cysteine acetate thioester	(R)-2-amino-3-(acetylthio)propanoic acid	C5H9NO3S	S-ACETYL-CYSTEINE				pdbechem	SCY;	;formula	C5H9NO3S
chebi:127643				3-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		C27H34F3N3O2	SUWVCNKGBWKVIR-GVAUOCQISA-N	InChI=1S/C27H34F3N3O2/c1-31(2)26(35)22-7-5-6-21(16-22)19-8-10-20(11-9-19)25-23-17-32(15-12-27(28,29)30)13-3-4-14-33(23)24(25)18-34/h5-11,16,23-25,34H,3-4,12-15,17-18H2,1-2H3/t23-,24+,25-/m0/s1	489.574	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)CCC(F)(F)F				lincs	LSM-39200;	;formula	C27H34F3N3O2
chebi:123195				4-[(3-fluoro-4-methylanilino)methylidene]-3-hydroxy-1-cyclohexa-2,5-dienone		245.250	CC1=C(C=C(C=C1)NC=C2C=CC(=O)C=C2O)F	C14H12FNO2	JARDDUSICBDGQB-UHFFFAOYSA-N	InChI=1S/C14H12FNO2/c1-9-2-4-11(6-13(9)15)16-8-10-3-5-12(17)7-14(10)18/h2-8,16,18H,1H3				lincs	LSM-34637;	;formula	C14H12FNO2
chebi:91873				3-phenyl-N-[2,2,2-trichloro-1-[[(8-quinolinylamino)-sulfanylidenemethyl]amino]ethyl]-2-propenamide		LCOIAYJMPKXARU-UHFFFAOYSA-N	C21H17Cl3N4OS	InChI=1S/C21H17Cl3N4OS/c22-21(23,24)19(27-17(29)12-11-14-6-2-1-3-7-14)28-20(30)26-16-10-4-8-15-9-5-13-25-18(15)16/h1-13,19H,(H,27,29)(H2,26,28,30)	C1=CC=C(C=C1)C=CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC3=C2N=CC=C3	479.812		chebi:23247		lincs	LSM-1801;	;formula	C21H17Cl3N4OS
chebi:30028				hexaaquacobalt(3+)		hexaaquacobalt(III)	CoH12O6	[Co(OH2)6](3+)	SZVWFEVRDOMFNX-UHFFFAOYSA-N	InChI=1S/Co.6H2O/h;6*1H2/q+3;;;;;;	167.02488	[H][O]([H])[Co+3]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]	hexaaquacobalt(3+)	COBALT ION,6 WATERS COORDINATED				pdbechem	OCO;	;gmelin	26590;	;molbase	32;	;formula	CoH12O6
chebi:132410				Cys-Met thioether		C9H14N2O2S2	246.050	C(C(*)=O)(N*)CSC(CCSC)C(C(*)=O)N*				pmid	23282011;	;formula	C9H14N2O2S2
chebi:27655		chebi:23562	chebi:4332		davidigenin		InChI=1S/C15H14O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-2,4-7,9,16-17,19H,3,8H2	258.26930	4,2',4'-Trihydroxydihydrochalcone	Oc1ccc(CCC(=O)c2ccc(O)cc2O)cc1	UDGKKUWYNITJRX-UHFFFAOYSA-N	1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one	C15H14O4	Davidigenin		chebi:71230		kegg	C09618;	;formula	C15H14O4;	;lipid_maps_instance	LMPK12120452;	;cas	23130-26-9;	;patent	CN101022818;	;reaxys	1982275;	;knapsack	C00007926;	;pmid	11105563	10705748	21798321	20580662
chebi:133093				gamma-Glu-Abu(1-)		231.226	gamma-glutamyl-2-aminobutyrate	FUZOZPRKGAXGOB-UHFFFAOYSA-M	2-azaniumyl-5-[(1-carboxylatopropyl)amino]-5-oxopentanoate	C9H15N2O5	InChI=1S/C9H16N2O5/c1-2-6(9(15)16)11-7(12)4-3-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1	[NH3+]C(C([O-])=O)CCC(=O)NC(C(=O)[O-])CC				formula	C9H15N2O5
chebi:127887				(2S)-2-[(4R,5R)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO	InChI=1S/C27H37N3O4S/c1-20-16-30(21(2)19-31)35(32,33)27-13-12-23(22-9-5-4-6-10-22)15-25(27)34-26(20)18-29(3)17-24-11-7-8-14-28-24/h7-9,11-15,20-21,26,31H,4-6,10,16-19H2,1-3H3/t20-,21+,26+/m1/s1	C27H37N3O4S	QSEJYNGOCYTBNI-SWYRRKHMSA-N	499.667				lincs	LSM-39443;	;formula	C27H37N3O4S
chebi:68811				O-methyl-sterigmatocystin		350.40610	C19H26O6	QDSUTWZWBSGRFU-KXHNEFKZSA-N	InChI=1S/C19H26O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h6-7,9-16,18-19H,3-5,8H2,1-2H3/t9-,10?,11?,12?,13?,14?,15?,16?,18?,19+/m0/s1	[H]C1C([H])C2OC3C(C(OC([H])([H])[H])C([H])C4O[C@@]5([H])OC([H])=C([H])[C@@]5([H])C34)C(=O)C2C(OC([H])([H])[H])C1[H]				chemspider	94700;	;ctx	c6148;	;formula	C19H26O6
chebi:92490				LSM-2613		InChI=1S/C22H22ClN5O2S/c1-14-25-26-19-13-24-21(16-4-2-3-5-18(16)23)17-12-15(31-22(17)28(14)19)6-7-20(29)27-8-10-30-11-9-27/h2-5,12H,6-11,13H2,1H3	CC1=NN=C2N1C3=C(C=C(S3)CCC(=O)N4CCOCC4)C(=NC2)C5=CC=CC=C5Cl	455.962	C22H22ClN5O2S	JGPJQFOROWSRRS-UHFFFAOYSA-N				lincs	LSM-2613;	;formula	C22H22ClN5O2S
chebi:1126				2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)-but-2-enoic acid		2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)-but-2-enoic acid	InChI=1S/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,14H,7H2,(H,16,17)/b9-5-,11-6-	C13H10O4	OC(=O)C(\\O)=C\\C=C1\\Cc2ccccc2C1=O	230.217	MZXLUQGYWMMWCS-WFMPKDELSA-N		chebi:24789		kegg	C07718;	;formula	C13H10O4
chebi:119665				2-(dimethylamino)-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO	C24H34N4O5S	NALQGZGZTMNLHT-KGVIQGDOSA-N	490.618	InChI=1S/C24H34N4O5S/c1-17-13-28(18(2)16-29)34(31,32)23-7-6-20(19-8-10-25-11-9-19)12-21(23)33-22(17)14-27(5)24(30)15-26(3)4/h6-12,17-18,22,29H,13-16H2,1-5H3/t17-,18+,22-/m1/s1				lincs	LSM-31111;	;formula	C24H34N4O5S
chebi:52159				N,N-bis(2,4,6-trimethylphenyl)-3,4:9,10-perylenebis(dicarboximide)		InChI=1S/C42H30N2O4/c1-19-15-21(3)37(22(4)16-19)43-39(45)29-11-7-25-27-9-13-31-36-32(42(48)44(41(31)47)38-23(5)17-20(2)18-24(38)6)14-10-28(34(27)36)26-8-12-30(40(43)46)35(29)33(25)26/h7-18H,1-6H3	C42H30N2O4	Cc1cc(C)c(c(C)c1)-n1c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c1=O)c46)c(=O)n(-c1c(C)cc(C)cc1C)c5=O	XJCJXSPIEIOVOE-UHFFFAOYSA-N	626.69860	2,9-bis(2,4,6-trimethylphenyl)isoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone				beilstein	5206754;	;formula	C42H30N2O4
chebi:62491				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		Neu5Acalpha3Galbeta4GlcNAcbeta3(Galalpha3Galbeta4GlcNAcbeta6)Galbeta4GlcNAcbeta3Galbeta4GlcbetaCer	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Gal-(1->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer	I-active ganglioside	alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Gal-(1->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	glycolipid SM2	(Gal)5 (Glc)1 (GlcNAc)3 (Neu5Ac)1 (Cer)1	C90H152N5O56R	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	2200.16980	VI(3)NeuAcVI('3)alphaGal-iso-nLc8Cer	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO		chebi:62492		kegg	G00877;	;pmid	6194883	8959658	1864848	10211706	429966	107170	2993261	7865582;	;formula	C90H152N5O56R
chebi:82569				4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol		OGRXKBUCZFFSTL-UHFFFAOYSA-N	C10H15N3O2	NNAL	InChI=1S/C10H15N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3	209.24500	4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-ol	CN(CCCC(O)c1cccnc1)N=O				cas	76014-81-8;	;kegg	C19574;	;hmdb	HMDB41809;	;formula	C10H15N3O2
chebi:87272		chebi:87505		1-ethoxy-1-pentoxyethane		1-(1-ethoxyethoxy)pentane	QMLYOIJQQWWNKE-UHFFFAOYSA-N	160.25390	C9H20O2	InChI=1S/C9H20O2/c1-4-6-7-8-11-9(3)10-5-2/h9H,4-8H2,1-3H3	CCCCCOC(C)OCC		chebi:46786		cas	13442-89-2;	;reaxys	1698653;	;formula	C9H20O2	160.25390
chebi:96341				4-[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CNC)[C@H](C)CO	InChI=1S/C22H27N3O4S/c1-15-13-25(16(2)14-26)30(27,28)22-9-8-19(10-20(22)29-21(15)12-24-3)18-6-4-17(11-23)5-7-18/h4-10,15-16,21,24,26H,12-14H2,1-3H3/t15-,16+,21+/m0/s1	C22H27N3O4S	IKCZEPNERFQPIU-GCKMJXCFSA-N	429.534		chebi:18379		lincs	LSM-7720;	;formula	C22H27N3O4S
chebi:76979				1,2-dioctanoyl-sn-glycerol		(2S)-3-hydroxypropane-1,2-diyl dioctanoate	CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC	344.48610	1,2-octanoyl-sn-diglyceride	sn-1,2-Dioctanoylglycerol	octanoic acid, 1-(hydroxymethyl)-1,2-ethanediyl ester	C19H36O5	InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3/t17-/m0/s1	sn-1,2-dicaprilin	1,2-dicapryloyl-sn-glycerol	D-alpha,beta-dicaprylin	1,2-dioctanoylglycerol	dicaprylglyceride	ZQBULZYTDGUSSK-KRWDZBQOSA-N	1,2-dioctanoyl-sn-glycerol	DG(8:0/8:0/0:0)		chebi:88066	chebi:17815		beilstein	1714754;	;cas	60514-48-9;	;metacyc	CPD-13470;	;formula	C19H36O5;	;reaxys	1714754
chebi:94107				2-[[anilino(sulfanylidene)methyl]amino]-4,5,6,7-tetrahydro-3H-indene-1-carboxylic acid ethyl ester		342.457	KTQLCJNJAWZAJD-UHFFFAOYSA-N	C19H22N2O2S	CCOC(=O)C1=C(CC2=C1CCCC2)NC(=S)NC3=CC=CC=C3	InChI=1S/C19H22N2O2S/c1-2-23-18(22)17-15-11-7-6-8-13(15)12-16(17)21-19(24)20-14-9-4-3-5-10-14/h3-5,9-10H,2,6-8,11-12H2,1H3,(H2,20,21,24)				lincs	LSM-4714;	;formula	C19H22N2O2S
chebi:28448		chebi:21608	chebi:7202		N-acetylglucosamine 4-sulfate		N-Acetyl-D-glucosamine 4-sulfate		chebi:37878		formula	
chebi:60087				3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoate		3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propionate	O[C@@H]1C=CC=C(CCC([O-])=O)[C@@H]1O	InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/p-1/t7-,9+/m1/s1	C9H11O4	RKDFGWAXBBGKMR-APPZFPTMSA-M	3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoate	3-[rel-(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoate	183.18120		chebi:35757		formula	C9H11O4
chebi:17694		chebi:14153	chebi:23749	chebi:4568		dihydrolipoamide		C8H17NOS2	NC(=O)CCCCC(S)CCS	6,8-disulfanyloctanamide	6,8-dimercaptooctanamide	VLYUGYAKYZETRF-UHFFFAOYSA-N	207.35872	Dihydrolipoamide	InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)	dihydrolipoamide	Dihydrothioctamide		chebi:23853	chebi:29347		beilstein	1763332;	;cas	3884-47-7;	;kegg	C00579;	;gmelin	675797;	;formula	C8H17NOS2
chebi:71292				feruloylacetate(1-)		feruloyl-beta-keto acid	C12H11O5	235.21270	InChI=1S/C12H12O5/c1-17-11-6-8(3-5-10(11)14)2-4-9(13)7-12(15)16/h2-6,14H,7H2,1H3,(H,15,16)/p-1	5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoate	(4-hydroxy-3-methoxycinnamoyl)acetate	COc1cc(C=CC(=O)CC([O-])=O)ccc1O	CXMRDTYDEINMSY-UHFFFAOYSA-M		chebi:35973		formula	C12H11O5
chebi:114151				(2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		VRPITXDQEALDAT-FVJLSDCUSA-N	InChI=1S/C22H30N2O4S/c1-16-13-24(17(2)15-25)29(26,27)22-11-10-19(18-8-6-5-7-9-18)12-20(22)28-21(16)14-23(3)4/h5-12,16-17,21,25H,13-15H2,1-4H3/t16-,17+,21-/m0/s1	418.552	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3)O[C@H]1CN(C)C)[C@H](C)CO	C22H30N2O4S		chebi:35618		lincs	LSM-25582;	;formula	C22H30N2O4S
chebi:76441				(2E,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA(4-)		1300.41700	JDCTVUCXUCAFBQ-BHEHYQGESA-J	C59H96N7O17P3S	2trans,23cis,26cis,29cis,32cis-octatriacontapentaenoyl-CoA(4-)	(2E,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-coenzyme A(4-)	InChI=1S/C59H100N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h8-9,11-12,14-15,17-18,38-39,46-48,52-54,58,69-70H,4-7,10,13,16,19-37,40-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/p-4/b9-8-,12-11-,15-14-,18-17-,39-38+/t48-,52-,53-,54+,58-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,23Z,26Z,29Z,32Z)-octatriaconta-2,23,26,29,32-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(2E,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:58856		formula	C59H96N7O17P3S
chebi:81562				5S-Hydroperoxy-18R-HEPE		CC[C@@H](O)\\C=C\\C=C/C\\C=C/C\\C=C/C=C/[C@H](CCCC(O)=O)OO	350.44920	InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1	C20H30O5	5S-Hydroperoxy-18R-hydroxy-6E,8Z,11Z,14Z,16E-eicosapentaenoic acid	JIOJPWROWDJRKM-NNQKPOSRSA-N		chebi:24644		kegg	C18176;	;formula	C20H30O5
chebi:85628				tolprocarb		2,2,2-trifluoroethyl (S)-[2-methyl-1-(p-toluoylaminomethyl)propyl]carbamate	2,2,2-trifluoroethyl [(2S)-3-methyl-1-(4-methylbenzamido)butan-2-yl]carbamate	RSOBJVBYZCMJOS-CYBMUJFWSA-N	CC(C)[C@@H](CNC(=O)c1ccc(C)cc1)NC(=O)OCC(F)(F)F	C16H21F3N2O3	346.34470	2,2,2-trifluoroethyl N-[(1S)-2-methyl-1-[[(4-methylbenzoyl)amino]methyl]propyl]carbamate	InChI=1S/C16H21F3N2O3/c1-10(2)13(21-15(23)24-9-16(17,18)19)8-20-14(22)12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H,20,22)(H,21,23)/t13-/m1/s1		chebi:23003	chebi:87061	chebi:22702		cas	911499-62-2;	;pesticides	tolprocarb;	;reaxys	11342132;	;formula	C16H21F3N2O3
chebi:129534				2-[(3S,6aS,8R,10aS)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		C27H32F2N2O4	486.552	C1C[C@H]2[C@@H](COC[C@H](CN2CC3=C(C=CC(=C3)F)F)O)O[C@H]1CC(=O)N4CCC5=CC=CC=C5C4	OFDCMTXAJHTHOC-ALNDXVPUSA-N	InChI=1S/C27H32F2N2O4/c28-21-5-7-24(29)20(11-21)14-31-15-22(32)16-34-17-26-25(31)8-6-23(35-26)12-27(33)30-10-9-18-3-1-2-4-19(18)13-30/h1-5,7,11,22-23,25-26,32H,6,8-10,12-17H2/t22-,23+,25-,26+/m0/s1				lincs	LSM-41085;	;formula	C27H32F2N2O4
chebi:79792				2alpha,17beta-Dihydroxyandrost-4-en-3-one dipropionate		YXMVVUNPKPIUQA-QEALOGQNSA-N	InChI=1S/C25H36O5/c1-5-22(27)29-20-14-25(4)15(13-19(20)26)7-8-16-17-9-10-21(30-23(28)6-2)24(17,3)12-11-18(16)25/h13,16-18,20-21H,5-12,14H2,1-4H3/t16-,17-,18-,20+,21-,24-,25-/m0/s1	C25H36O5	416.55030	2alpha-Hydroxytestosterone dipropionate	CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CC				kegg	C15290;	;formula	C25H36O5
chebi:64153				tanespimycin		tanespimycinum	17AAG	tanespimycine	AYUNIORJHRXIBJ-TXHRRWQRSA-N	17-(Allylamino)geldanamycin	C=1C(C(=C2C(C1NC(=O)C(C)=CC=C[C@@H]([C@@H](OC(N)=O)C(C)=C[C@@H]([C@H]([C@H](C[C@@H](C2)C)OC)O)C)OC)=O)NCC=C)=O	tanespimycina	17-N-allylamino-17-demethoxygeldanamycin	(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-en-1-ylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate	17-allylaminogeldanamycin	17-demethoxy-17-(2-propenylamino)geldanamycin	17-AAG	tanespimycin	NSC 330507	17-(Allylamino)-17-demethoxygeldanamycin	InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1	17-Demethoxy-17-allylamino geldanamycin	585.690	C31H43N3O8	NSC-330507		chebi:22565	chebi:23003	chebi:132124		wikipedia	17-N-Allylamino-17-demethoxygeldanamycin;	;kegg	D06650;	;formula	C31H43N3O8;	;cas	75747-14-7;	;pmid	21534941	22209975	22377218	20646760	22621282	25096912	26922527	21594721	20683637	21856392	21791475	22047770	21558407	21454186	23564374	25633180	20652703	26277605	21283735	24317439	27045471	21670086	21219297	25952464	26872308	26408708	26913406;	;reaxys	7402240
chebi:114826				5-chloro-4-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-2-enyl]amino]-2-methoxybenzoic acid methyl ester		C20H20ClNO6	YPQWBEOGNMKRQB-UHFFFAOYSA-N	InChI=1S/C20H20ClNO6/c1-25-16-7-5-12(9-18(16)27-3)6-8-19(23)22-15-11-17(26-2)13(10-14(15)21)20(24)28-4/h5-11H,1-4H3,(H,22,23)	405.830	COC1=C(C=C(C=C1)C=CC(=O)NC2=C(C=C(C(=C2)OC)C(=O)OC)Cl)OC		chebi:48470		lincs	LSM-26288;	;formula	C20H20ClNO6
chebi:85672				1-(9Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphate		XXNDXYPDJRWJNS-WQOZCSOVSA-N	CCCCCCCC\\C=C/CCCCCCCCOC[C@H](COP(O)(O)=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	InChI=1S/C41H73O7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(42)48-40(39-47-49(43,44)45)38-46-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,28,30,40H,3-10,12,14-16,21,23,25-27,29,31-39H2,1-2H3,(H2,43,44,45)/b13-11-,19-17-,20-18-,24-22-,30-28-/t40-/m1/s1	1-oleyl-2-arachidonoyl-sn-glycero-3-phosphate	C41H73O7P	708.98790	(2R)-1-{[(9Z)-octadec-9-en-1-yl]oxy}-3-(phosphonooxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate		chebi:37296		formula	C41H73O7P
chebi:82782				(S)-benalaxyl		InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m0/s1	methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)-L-alaninate	C20H23NO3	CJPQIRJHIZUAQP-INIZCTEOSA-N	325.40150	COC(=O)[C@H](C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C	(+)-Benalaxyl	(+)-(S)-benalaxyl		chebi:82777		cas	97716-85-3;	;formula	C20H23NO3
chebi:93629				5-[(3-pyridinylamino)methyl]-8-quinolinol		C15H13N3O	C1=CC(=CN=C1)NCC2=C3C=CC=NC3=C(C=C2)O	InChI=1S/C15H13N3O/c19-14-6-5-11(13-4-2-8-17-15(13)14)9-18-12-3-1-7-16-10-12/h1-8,10,18-19H,9H2	YEXMKBTXTVUONI-UHFFFAOYSA-N	251.284				lincs	LSM-4093;	;formula	C15H13N3O
chebi:105889				N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methylpropyl)-3-isoxazolecarboxamide		C17H19N3O2S	InChI=1S/C17H19N3O2S/c1-10(2)7-11-8-14(20-22-11)16(21)19-17-13(9-18)12-5-3-4-6-15(12)23-17/h8,10H,3-7H2,1-2H3,(H,19,21)	ZRTRXRDRAVYFEH-UHFFFAOYSA-N	CC(C)CC1=CC(=NO1)C(=O)NC2=C(C3=C(S2)CCCC3)C#N	329.418				lincs	LSM-17250;	;formula	C17H19N3O2S
chebi:114395				9-oxo-3-fluorenecarboxylic acid (phenylmethyl) ester		C21H14O3	InChI=1S/C21H14O3/c22-20-17-9-5-4-8-16(17)19-12-15(10-11-18(19)20)21(23)24-13-14-6-2-1-3-7-14/h1-12H,13H2	NCIFBRHXIDGDDR-UHFFFAOYSA-N	C1=CC=C(C=C1)COC(=O)C2=CC3=C(C=C2)C(=O)C4=CC=CC=C43	314.335				lincs	LSM-25855;	;formula	C21H14O3
chebi:113434				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		509.621	WYMIJPVEWZCEGL-DBXWQHBBSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)N=N2)[C@H](C)CO	InChI=1S/C23H35N5O6S/c1-17-12-28(18(2)15-29)23(30)10-7-11-27-13-19(24-25-27)16-34-21(17)14-26(3)35(31,32)22-9-6-5-8-20(22)33-4/h5-6,8-9,13,17-18,21,29H,7,10-12,14-16H2,1-4H3/t17-,18-,21-/m1/s1	C23H35N5O6S		chebi:24995		lincs	LSM-24844;	;formula	C23H35N5O6S
chebi:34584				boldenone		1,2-Dehydrotestosterone	286.40850	(17beta)-17-hydroxyandrosta-1,4-dien-3-one	1,4-Androstadien-17beta-ol-3-one	boldenone	17beta-Boldenone	Boldenone	17beta-hydroxyandrosta-1,4-dien-3-one	InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1	C19H26O2	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O	boldenona	boldenonum	RSIHSRDYCUFFLA-DYKIIFRCSA-N	1,2-Didehydrotestosterone		chebi:77166		wikipedia	Boldenone;	;beilstein	2625467;	;drugbank	DB01541;	;kegg	C14502	D07536;	;formula	C19H26O2;	;lipid_maps_instance	LMST02020018;	;cas	846-48-0;	;patent	US2875196	US2837464;	;pmid	24259377	24097356	17084871	23534422;	;reaxys	2625467
chebi:99735				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-[oxo(2-pyrazinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide		458.484	InChI=1S/C23H27FN4O5/c24-16-3-1-15(2-4-16)10-27-22(30)9-18-5-6-20-21(33-18)14-32-13-17(29)12-28(20)23(31)19-11-25-7-8-26-19/h1-4,7-8,11,17-18,20-21,29H,5-6,9-10,12-14H2,(H,27,30)/t17-,18+,20+,21-/m0/s1	C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)C3=NC=CN=C3)O)O[C@H]1CC(=O)NCC4=CC=C(C=C4)F	AVCDQRNGDYLZTC-ZSXPUABSSA-N	C23H27FN4O5		chebi:37622		lincs	LSM-11114;	;formula	C23H27FN4O5
chebi:91383				5-(2-phenyl-3-pyrazolo[1,5-a]pyridinyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine		InChI=1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23)	327.343	C1=CC=C(C=C1)C2=NN3C=CC=CC3=C2C4=CC5=C(NN=C5N=N4)N	C18H13N7	XVECMUKVOMUNLE-UHFFFAOYSA-N				lincs	LSM-1110;	;formula	C18H13N7
chebi:121367				5-amino-1-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)-4-triazolecarboxamide		C18H19N5O2	CC1=CC=C(C=C1)NC(=O)C2=C(N(N=N2)CC3=CC(=CC=C3)OC)N	InChI=1S/C18H19N5O2/c1-12-6-8-14(9-7-12)20-18(24)16-17(19)23(22-21-16)11-13-4-3-5-15(10-13)25-2/h3-10H,11,19H2,1-2H3,(H,20,24)	337.376	HAHGHJJVOORGOK-UHFFFAOYSA-N				lincs	LSM-32810;	;formula	C18H19N5O2
chebi:72805				2-alkyl-sn-glycero-3-phosphocholine		1-lyso-2-alkylphosphatidylcholine	[H][C@@](CO)(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	C8H19NO6PR		chebi:64590		formula	C8H19NO6PR
chebi:83679				2-[(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid		2-[(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid	329.41200	C15H23NO5S	InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)	CCc1cccc(C)c1N(C(C)COC)C(=O)CS(O)(=O)=O	CIGKZVUEZXGYSV-UHFFFAOYSA-N		chebi:33551	chebi:25698		formula	C15H23NO5S
chebi:122712				1-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C25H40N4O4	OBNHYLURRDQSSE-PNCHPQGNSA-N	InChI=1S/C25H40N4O4/c1-16(2)26-25(31)27-20-9-10-22-21(11-20)24(30)28(5)14-23(32-6)17(3)12-29(13-19-7-8-19)18(4)15-33-22/h9-11,16-19,23H,7-8,12-15H2,1-6H3,(H2,26,27,31)/t17-,18-,23+/m1/s1	460.610	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3		chebi:24995		lincs	LSM-34155;	;formula	C25H40N4O4
chebi:129354				LSM-40905		InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21+,22-,23+/m0/s1	C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC	C25H35N3O6	KBGVHZBKJITMSF-PIXNORKHSA-N	473.563		chebi:24995		lincs	LSM-40905;	;formula	C25H35N3O6
chebi:131249				3-(2,3-dimethyl-1H-indol-5-yl)-4-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione		FZIVRQGIKHRBMR-UHFFFAOYSA-N	C19H18N4OS	350.439	InChI=1S/C19H18N4OS/c1-11-12(2)20-17-8-7-13(9-16(11)17)18-21-22-19(25)23(18)14-5-4-6-15(10-14)24-3/h4-10,20H,1-3H3,(H,22,25)	CC1=C(NC2=C1C=C(C=C2)C3=NNC(=S)N3C4=CC(=CC=C4)OC)C				lincs	LSM-19114;	;formula	C19H18N4OS
chebi:60415				Ins-1-P-Cer(t18:0/2,3-OH-26:0)		inositol-P-ceramide D (C26)	inositol-P-ceramide D (18:0/26:0)	(2S,3S,4S)-2-{[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino}-3,4-dihydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate	InChI=1S/C50H100NO14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(53)43(55)50(61)51-39(38-64-66(62,63)65-49-47(59)45(57)44(56)46(58)48(49)60)42(54)40(52)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-49,52-60H,3-38H2,1-2H3,(H,51,61)(H,62,63)/t39-,40-,41+,42-,43-,44-,45-,46+,47+,48+,49-/m0/s1	BUJDESZERWRJFC-RRLAHACXSA-N	C50H100NO14P	970.30110	CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC	(2S,3S,4S)-2-{[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino}-3,4-dihydroxyoctadecyl 1D-myo-inositol hydrogen phosphate		chebi:60245		pmid	18296751	9368039;	;formula	C50H100NO14P
chebi:122235				4-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		413.443	C22H24FN3O4	PELUPFPZEXCELD-VAMGGRTRSA-N	InChI=1S/C22H24FN3O4/c23-17-3-1-16(2-4-17)22(29)26-19-6-5-18(30-20(19)14-27)13-21(28)25-12-9-15-7-10-24-11-8-15/h1-8,10-11,18-20,27H,9,12-14H2,(H,25,28)(H,26,29)/t18-,19-,20-/m1/s1	C1=C[C@H]([C@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F				lincs	LSM-33678;	;formula	C22H24FN3O4
chebi:37010		chebi:20500	chebi:1976	chebi:36996	chebi:1977		ribonucleoside 5'-monophosphate		ribonucleoside 5'-monophosphates		chebi:37015	chebi:26558		formula	
chebi:80061				Chivosazole E		CC(O)CC(O)C(C)C1OC(=O)\\C=C/C=C/C=C\\C(C)=C\\C(C)C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)\\C=C/C=C/c2coc(n2)C(C)C(O)CC(O)\\C=C\\C=C\\C=C/C1C	824.00780	UMUMBLZPRQHELQ-JMZWMVLASA-N	C46H65NO12	InChI=1S/C46H65NO12/c1-28-18-12-8-11-15-23-40(52)59-44(32(5)37(50)25-31(4)48)29(2)19-13-9-10-14-21-36(49)26-38(51)33(6)45-47-35(27-56-45)20-16-17-22-39(30(3)24-28)58-46-43(55)42(54)41(53)34(7)57-46/h8-24,27,29-34,36-39,41-44,46,48-51,53-55H,25-26H2,1-7H3/b10-9+,11-8+,18-12-,19-13-,20-16+,21-14+,22-17-,23-15-,28-24+/t29?,30?,31?,32?,33?,34-,36?,37?,38?,39?,41-,42+,43-,44?,46+/m1/s1				kegg	C15732;	;formula	C46H65NO12
chebi:123921				1-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C34H52N4O6	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	JCVAFPCEYZSYDX-PXSDZQOHSA-N	InChI=1S/C34H52N4O6/c1-23(2)35-34(41)36-28-13-16-31-30(18-28)33(40)38(25(4)22-39)19-24(3)32(43-17-9-8-10-26(5)44-31)21-37(6)20-27-11-14-29(42-7)15-12-27/h11-16,18,23-26,32,39H,8-10,17,19-22H2,1-7H3,(H2,35,36,41)/t24-,25-,26-,32+/m0/s1	612.801		chebi:24995		lincs	LSM-35363;	;formula	C34H52N4O6
chebi:120253				2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		BCMJULRZXHZHRC-ZLLBNUPZSA-N	C24H31N3O5	441.521	InChI=1S/C24H31N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-11,16,18,20,22,28H,12-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18-,20-,22+/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3OC				lincs	LSM-31696;	;formula	C24H31N3O5
chebi:127420				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide		724.833	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	InChI=1S/C35H47F3N4O7S/c1-22-18-42(23(2)21-43)34(44)30-17-29(40-50(45,46)33-25(4)39-49-26(33)5)14-15-31(30)48-24(3)9-7-8-16-47-32(22)20-41(6)19-27-10-12-28(13-11-27)35(36,37)38/h10-15,17,22-24,32,40,43H,7-9,16,18-21H2,1-6H3/t22-,23-,24-,32-/m0/s1	C35H47F3N4O7S	CBAAPWVHONFTKW-TWQFHJJKSA-N		chebi:24995		lincs	LSM-38978;	;formula	C35H47F3N4O7S
chebi:32174				syringomycin				chebi:24533	chebi:35213	chebi:46895		kegg	C12268;	;formula	
chebi:67924				comosone A		248.36060	InChI=1S/C16H24O2/c1-12(2)7-9-16(10-8-13(3)4)11-14(17)5-6-15(16)18/h5-8,14,17H,9-11H2,1-4H3/t14-/m0/s1	(4R)-4-Hydroxy-6,6-bis(3-methyl-2-buten-1-yl)-2-cyclohexen-1-one	DHMJQJOXFBGZRW-AWEZNQCLSA-N	C16H24O2	CC(C)=CCC1(CC=C(C)C)C[C@@H](O)C=CC1=O		chebi:51689	chebi:47985		pmid	21348445;	;formula	C16H24O2
chebi:70996				gitaloxin		O(16)16-formylgitoxin	808.94860	C42H64O15	gitaloxina	Gitoxin 16-formate	Gitaloxigenin-tridigitoxosid	16-Formyl-gitoxin	gitaloxine	gitaloxinum	gitaloxin	3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-16beta-(formyloxy)-14-hydroxy-5beta-card-20(22)-enolide	[H]C(=O)O[C@H]1C[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]2(C)[C@@]1([H])C1=CC(=O)OC1)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1	GZZJHPZDXZCDDA-MBJUQXSJSA-N	InChI=1S/C42H64O15/c1-20-37(48)28(44)14-34(52-20)56-39-22(3)54-35(16-30(39)46)57-38-21(2)53-33(15-29(38)45)55-25-8-10-40(4)24(13-25)6-7-27-26(40)9-11-41(5)36(23-12-32(47)50-18-23)31(51-19-43)17-42(27,41)49/h12,19-22,24-31,33-39,44-46,48-49H,6-11,13-18H2,1-5H3/t20-,21-,22-,24-,25+,26+,27-,28+,29+,30+,31+,33+,34+,35+,36+,37-,38-,39-,40+,41-,42+/m1/s1		chebi:38092		cas	3261-53-8;	;pmid	13897769	6541927	2808604	11005196	13642737	2987235	7739045	6296702	7167866	485714	17396954	3009493	8986501	4717386	4705798	7190401;	;formula	C42H64O15;	;reaxys	77277
chebi:70535				rel-12-O-(4Z)-Deca-4-enoylphorbol-13-acetate		InChI=1S/C32H46O8/c1-7-8-9-10-11-12-13-14-25(35)39-28-20(3)31(38)23(26-29(5,6)32(26,28)40-21(4)34)16-22(18-33)17-30(37)24(31)15-19(2)27(30)36/h11-12,15-16,20,23-24,26,28,33,37-38H,7-10,13-14,17-18H2,1-6H3/b12-11-/t20-,23+,24-,26-,28-,30-,31-,32-/m1/s1	558.70280	OBBJCZQJFFPFHC-OLAOYWHUSA-N	[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CC\\C=C/CCCCC)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C	C32H46O8		chebi:37532		pmid	21049973;	;formula	C32H46O8
chebi:110501				2-[(1S,3S,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C22H23FN2O6	COC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4F	YVFPRJXGACQPOR-FPDBKICDSA-N	430.427	InChI=1S/C22H23FN2O6/c1-29-20(27)10-13-9-15-14-8-12(6-7-18(14)31-21(15)19(11-26)30-13)24-22(28)25-17-5-3-2-4-16(17)23/h2-8,13,15,19,21,26H,9-11H2,1H3,(H2,24,25,28)/t13-,15+,19-,21-/m0/s1				lincs	LSM-21948;	;formula	C22H23FN2O6
chebi:42037				4'-deoxy-4'-iododoxorubicinium		4'-DEOXY-4'-IODODOXORUBICIN	PDQGEKGUTOTUNV-TZSSRYMLSA-O	654.42437	(2S,3S,4S,6R)-3-iodo-2-methyl-6-{[(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}tetrahydro-2H-pyran-4-aminium	C27H29INO10	COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](I)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO	InChI=1S/C27H28INO10/c1-10-22(28)13(29)6-17(38-10)39-15-8-27(36,16(31)9-30)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,30,33,35-36H,6-9,29H2,1-2H3/p+1/t10-,13-,15-,17-,22+,27-/m0/s1				pdbechem	DM7;	;formula	C27H29INO10
chebi:49288				cis-housane		68.11702	(1R,4S)-bicyclo[2.1.0]pentane	[H][C@@]12CC[C@]1([H])C2	MHLPKAGDPWUOOT-SYDPRGILSA-N	C5H8	InChI=1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2/t4-,5+		chebi:49287		beilstein	3028787;	;formula	C5H8
chebi:68982		chebi:68773		longirostrerone C		CCC(C)CC(C)\\C=C(C)\\C=C\\C(=O)[C@@H]1[C@@H]2C3=COC(=CC3=CC(=O)[C@]2(C)OC1=O)[C@@H]1[C@@H](C)CC=CC1=O	HOGGEAXXACLKBX-OPYHNVJQSA-N	3-(6-methyl-2-oxocyclohex-3-enyl)-18-(4,6,8-trimethyldeca-2,4-dienoyl)-(7R)-7-methyl-8,18-dihydro-7H-furo[2,3-h]isochromene-6,17-dione	518.64050	C32H38O6	InChI=1S/C32H38O6/c1-7-18(2)13-20(4)14-19(3)11-12-25(34)29-30-23-17-37-26(28-21(5)9-8-10-24(28)33)15-22(23)16-27(35)32(30,6)38-31(29)36/h8,10-12,14-18,20-21,28-30H,7,9,13H2,1-6H3/b12-11+,19-14+/t18?,20?,21-,28+,29+,30-,32-/m0/s1	(6aR,9S,9aR)-6a-methyl-3-[(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl]-9-[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]-9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione		chebi:37581		pmid	22004007;	;formula	C32H38O6;	;reaxys	22123573
chebi:116849				2-[2-(1,4-dimethyl-2-quinolinylidene)ethylidene]propanedinitrile		VIAUQUMBQHPXAE-UHFFFAOYSA-N	InChI=1S/C16H13N3/c1-12-9-14(8-7-13(10-17)11-18)19(2)16-6-4-3-5-15(12)16/h3-9H,1-2H3	C16H13N3	247.295	CC1=CC(=CC=C(C#N)C#N)N(C2=CC=CC=C12)C				lincs	LSM-28299;	;formula	C16H13N3
chebi:116793				3-[[2-(4-methyl-1-piperazinyl)-1-oxoethyl]amino]-2-benzofurancarboxylic acid ethyl ester		SIOZQNMWDFVKAB-UHFFFAOYSA-N	345.394	C18H23N3O4	InChI=1S/C18H23N3O4/c1-3-24-18(23)17-16(13-6-4-5-7-14(13)25-17)19-15(22)12-21-10-8-20(2)9-11-21/h4-7H,3,8-12H2,1-2H3,(H,19,22)	CCOC(=O)C1=C(C2=CC=CC=C2O1)NC(=O)CN3CCN(CC3)C		chebi:22475		lincs	LSM-28245;	;formula	C18H23N3O4
chebi:80184				4-Ketomyxol		C40H54O4	CC(\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@H](O)C(C)(C)O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C	KNOCSVIWFHUSCQ-ZZQJGDSCSA-N	598.85440	InChI=1S/C40H54O4/c1-29(18-13-20-31(3)21-15-23-33(5)25-27-37(42)40(9,10)44)16-11-12-17-30(2)19-14-22-32(4)24-26-35-34(6)38(43)36(41)28-39(35,7)8/h11-27,36-37,41-42,44H,28H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,29-16+,30-17+,31-20+,32-22+,33-23+/t36-,37-/m0/s1				kegg	C15928;	;knapsack	C00023026;	;formula	C40H54O4
chebi:60970				Ac-Cha-Arg-Tic-Met-betaPhPro-NH2		Ac-(Cha)R(Tic)M(betaPhPro)-NH2	CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CC[C@@H]([C@H]1C(N)=O)c1ccccc1	832.06600	UPOFTEGYDVSUOZ-PSENWEFQSA-N	C43H61N9O6S	N-{[(3S)-2-(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl}-L-methionyl-(3R)-3-phenyl-L-prolinamide	InChI=1S/C43H61N9O6S/c1-27(53)48-35(24-28-12-5-3-6-13-28)39(55)49-33(18-11-21-47-43(45)46)42(58)52-26-31-17-10-9-16-30(31)25-36(52)40(56)50-34(20-23-59-2)41(57)51-22-19-32(37(51)38(44)54)29-14-7-4-8-15-29/h4,7-10,14-17,28,32-37H,3,5-6,11-13,18-26H2,1-2H3,(H2,44,54)(H,48,53)(H,49,55)(H,50,56)(H4,45,46,47)/t32-,33+,34+,35+,36+,37+/m1/s1		chebi:48545		pmid	17081730;	;formula	C43H61N9O6S
chebi:32264				Tripamide		Tripamide	C16H20ClN3O3S				cas	73803-48-2;	;kegg	D01895;	;formula	C16H20ClN3O3S
chebi:82769				caldopentamine(4+)		249.43760	caldopentamine	BELZJFWUNQWBES-UHFFFAOYSA-R	C12H35N5	N-(3-aminopropyl)-N'-{3-[(3-azaniumylpropyl)azaniumyl]propyl}propane-1,3-diaminium	InChI=1S/C12H31N5/c13-5-1-7-15-9-3-11-17-12-4-10-16-8-2-6-14/h15-17H,1-14H2/p+4	NCCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH3+]				formula	C12H35N5
chebi:109654				1-[[(5-bromo-2-furanyl)-oxomethyl]amino]-3-(2,5-dimethylphenyl)thiourea		C14H14BrN3O2S	InChI=1S/C14H14BrN3O2S/c1-8-3-4-9(2)10(7-8)16-14(21)18-17-13(19)11-5-6-12(15)20-11/h3-7H,1-2H3,(H,17,19)(H2,16,18,21)	ZBCDIULMPGHKDR-UHFFFAOYSA-N	CC1=CC(=C(C=C1)C)NC(=S)NNC(=O)C2=CC=C(O2)Br	368.250		chebi:36055		lincs	LSM-21082;	;formula	C14H14BrN3O2S
chebi:103155				1-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]urea		FEKMHVLVYAIVTJ-DGGJZMOXSA-N	InChI=1S/C24H32F3N3O3/c1-16(23(33-4)14-29(3)13-18-11-20(26)7-10-22(18)27)12-30(17(2)15-31)24(32)28-21-8-5-19(25)6-9-21/h5-11,16-17,23,31H,12-15H2,1-4H3,(H,28,32)/t16-,17+,23+/m1/s1	C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)CC2=C(C=CC(=C2)F)F)OC	467.525	C24H32F3N3O3				lincs	LSM-14500;	;formula	C24H32F3N3O3
chebi:116586				3,5-diethyl-2-(2-hydroxyethylamino)-5-methyl-6H-benzo[h]quinazolin-4-one		YXAQHTAMNWEFBR-UHFFFAOYSA-N	C19H25N3O2	CCC1(CC2=CC=CC=C2C3=C1C(=O)N(C(=N3)NCCO)CC)C	327.421	InChI=1S/C19H25N3O2/c1-4-19(3)12-13-8-6-7-9-14(13)16-15(19)17(24)22(5-2)18(21-16)20-10-11-23/h6-9,23H,4-5,10-12H2,1-3H3,(H,20,21)				lincs	LSM-28041;	;formula	C19H25N3O2
chebi:105092				2-[[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]thio]-3-pyridinecarboxylic acid		341.307	JNITURYINBGBRJ-UHFFFAOYSA-N	InChI=1S/C15H10F3NO3S/c16-15(17,18)10-4-1-3-9(7-10)12(20)8-23-13-11(14(21)22)5-2-6-19-13/h1-7H,8H2,(H,21,22)	C15H10F3NO3S	C1=CC(=CC(=C1)C(F)(F)F)C(=O)CSC2=C(C=CC=N2)C(=O)O		chebi:76224		lincs	LSM-16455;	;formula	C15H10F3NO3S
chebi:124734				1-(4-fluorophenyl)-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		535.611	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	KYCDDKXJGAYPPP-OSOCVKALSA-N	InChI=1S/C29H34FN5O4/c1-19-15-35(20(2)18-36)28(37)25-14-24(33-29(38)32-23-6-4-22(30)5-7-23)8-9-26(25)39-27(19)17-34(3)16-21-10-12-31-13-11-21/h4-14,19-20,27,36H,15-18H2,1-3H3,(H2,32,33,38)/t19-,20-,27-/m0/s1	C29H34FN5O4				lincs	LSM-36176;	;formula	C29H34FN5O4
chebi:32897		chebi:11299	chebi:29460		10-deacetyl-2-debenzoylbaccatin III		440.48408	LHXBWTCSJBQSGI-QOBCYHTASA-N	5beta,20-epoxy-1,2alpha,7beta,10beta,13alpha-pentahydroxy-9-oxotax-11-en-4alpha-yl acetate	[H][C@]12[C@H](O)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C	C22H32O9	10-Deacetyl-2-debenzoylbaccatin III	10-deacetyl-2-debenzoylbaccatin III	InChI=1S/C22H32O9/c1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3/t11-,12-,13+,15+,16-,18-,20+,21-,22+/m0/s1				kegg	C11899;	;formula	C22H32O9
chebi:88330				N-(2-naphthyl)carboxamide		2-amidonaphthalene	beta--amidonaphthalenes	170.188	N-(beta-naphthyl)amide	2-amidonaphthalenes	N-(2-naphthyl)carboxamides	N-(beta-naphthyl)amides	N-beta-naphthylamides	N-(2-naphthyl)amides	N-beta-naphthylamide	beta-amidonaphthalene	C11H8NOR	N-(2-naphthyl)amide	C12=CC=CC=C1C=CC(=C2)NC(=O)*		chebi:88361		formula	C11H8NOR
chebi:51015		chebi:24132	chebi:42580		fusicoccin		FUSICOCCIN	[H][C@@]12CC[C@H](COC)\\C1=C\\[C@@]1(C)[C@@H](O)CC([C@H](C)COC(C)=O)=C1[C@@H](O[C@H]1O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]1O)[C@H](O)[C@@H]2C	(2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-4-{[3-O-acetyl-6-O-(1,1-dimethylprop-2-en-1-yl)-alpha-D-glucopyranosyl]oxy}-1,5-dihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-3-yl]propyl acetate	C36H56O12	680.82264	KXTYBXCEQOANSX-WYKQKOHHSA-N	InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1		chebi:47622		cas	20108-30-9;	;drugbank	DB01780;	;pdbechem	FSC;	;formula	C36H56O12	680.82264
chebi:80910				Tuduranine		COc1cc2CCN[C@@H]3Cc4ccc(O)cc4-c(c1OC)c23	KUECBJOPWMRHEX-CQSZACIVSA-N	297.34840	C18H19NO3	InChI=1S/C18H19NO3/c1-21-15-8-11-5-6-19-14-7-10-3-4-12(20)9-13(10)17(16(11)14)18(15)22-2/h3-4,8-9,14,19-20H,5-7H2,1-2H3/t14-/m1/s1				kegg	C17077;	;formula	C18H19NO3
chebi:104581				4-chloro-N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		596.180	C29H42ClN3O6S	GOBHPVUGCFRQAG-KJZXJLKKSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C	InChI=1S/C29H42ClN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21+,22-,28+/m0/s1		chebi:24995		lincs	LSM-15945;	;formula	C29H42ClN3O6S
chebi:124066				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		593.781	IKHNOPCXKIAMPI-MTPWMDRRSA-N	C29H47N5O6S	InChI=1S/C29H47N5O6S/c1-7-13-32(5)17-27-21(2)16-34(22(3)19-35)29(36)25-15-24(31-41(37,38)28-18-33(6)20-30-28)11-12-26(25)40-23(4)10-8-9-14-39-27/h11-12,15,18,20-23,27,31,35H,7-10,13-14,16-17,19H2,1-6H3/t21-,22+,23+,27-/m0/s1	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C		chebi:24995		lincs	LSM-35508;	;formula	C29H47N5O6S
chebi:114522				2-[4-(2-furanylmethyl)-5-(3-phenylprop-2-enylthio)-1,2,4-triazol-3-yl]pyridine		GVPGVDUUNVVLND-UHFFFAOYSA-N	C1=CC=C(C=C1)C=CCSC2=NN=C(N2CC3=CC=CO3)C4=CC=CC=N4	InChI=1S/C21H18N4OS/c1-2-8-17(9-3-1)10-7-15-27-21-24-23-20(19-12-4-5-13-22-19)25(21)16-18-11-6-14-26-18/h1-14H,15-16H2	C21H18N4OS	374.461				lincs	LSM-25983;	;formula	C21H18N4OS
chebi:83015				(3S,4E)-3-methyldec-4-en-1-yl sulfate		C11H21O4S	249.34800	CCCCC\\C=C\\[C@@H](C)CCOS([O-])(=O)=O	QNUMXENJPAUAPZ-WSKFYRRCSA-M	(3S,4E)-3-methyldec-4-en-1-yl sulfate	InChI=1S/C11H22O4S/c1-3-4-5-6-7-8-11(2)9-10-15-16(12,13)14/h7-8,11H,3-6,9-10H2,1-2H3,(H,12,13,14)/p-1/b8-7+/t11-/m1/s1		chebi:58958		pmid	18175993;	;formula	C11H21O4S;	;reaxys	15883653
chebi:95649				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide		InChI=1S/C26H34N6O5/c1-18-13-32(19(2)16-33)25(34)10-7-11-31-14-21(27-29-31)17-36-24(18)15-30(3)26(35)22-12-23(37-28-22)20-8-5-4-6-9-20/h4-6,8-9,12,14,18-19,24,33H,7,10-11,13,15-17H2,1-3H3/t18-,19-,24-/m1/s1	510.586	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)N=N2)[C@H](C)CO	C26H34N6O5	XYWPMUCHOREPKK-KHCICDEESA-N		chebi:24995		lincs	LSM-7028;	;formula	C26H34N6O5
chebi:128463				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methylbenzenesulfonamide		551.699	CRQBJZYLFKMVFS-AFKLWXAFSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO	C30H37N3O5S	InChI=1S/C30H37N3O5S/c1-21-10-13-26(14-11-21)39(36,37)31-25-12-15-28-27(16-25)30(35)33(23(3)20-34)17-22(2)29(38-28)19-32(4)18-24-8-6-5-7-9-24/h5-16,22-23,29,31,34H,17-20H2,1-4H3/t22-,23+,29+/m1/s1		chebi:35358		lincs	LSM-40017;	;formula	C30H37N3O5S
chebi:22595				arabinonate				chebi:33764		
chebi:27541		chebi:1328	chebi:19830	chebi:84629		3',5'-cyclic IMP		330.19086	inosine cyclic 3',5'-(hydrogen phosphate)	Inosine 3',5'-cyclic monophosphate	3',5'-Cyclic IMP	inosine 3',5'-(hydrogen phosphate)	InChI=1S/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/t4-,6-,7-,10-/m1/s1	cyclic IMP	DMJWGQPYNRPLGA-KQYNXXCUSA-N	C10H11N4O7P	O[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1cnc2c(O)ncnc12		chebi:19834	chebi:18375		cas	3545-76-4;	;kegg	C00943;	;formula	C10H11N4O7P;	;beilstein	629329;	;pmid	24605759	24906916;	;reaxys	629329
chebi:58102				2-N,6-O-disulfonato-D-glucosamine(2-)		2-N,6-O-disulfonato-D-glucosamine	2-N,6-O-disulfonato-D-glucosamine dianion	2-deoxy-6-O-sulfonato-2-(sulfonatoamino)-D-glucose	InChI=1S/C6H13NO11S2/c8-1-3(7-19(12,13)14)5(10)6(11)4(9)2-18-20(15,16)17/h1,3-7,9-11H,2H2,(H,12,13,14)(H,15,16,17)/p-2/t3-,4+,5+,6+/m0/s1	337.28200	C6H11NO11S2	[H]C(=O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H](O)COS([O-])(=O)=O	BQSMUQUKNCGJCT-SLPGGIOYSA-L		chebi:58958		formula	C6H11NO11S2
chebi:113941				LSM-25373		InChI=1S/C29H38N4O5/c1-21-17-33(22(2)20-34)29(36)25-15-24(10-9-23-7-5-4-6-8-23)16-30-28(25)38-26(21)18-31(3)27(35)19-32-11-13-37-14-12-32/h4-10,15-16,21-22,26,34H,11-14,17-20H2,1-3H3/t21-,22-,26+/m1/s1	IBJZSIVAOQZUGO-DRLORSAXSA-N	C29H38N4O5	522.637	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@H](C)CO				lincs	LSM-25373;	;formula	C29H38N4O5
chebi:77739				dexverapamil hydrochloride		(4R)-4-cyano-4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylhexan-1-aminium chloride	dexverapamil.HCl	InChI=1S/C27H38N2O4.ClH/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;/h9-12,17-18,20H,8,13-16H2,1-7H3;1H/t27-;/m1./s1	C27H39ClN2O4	Cl.COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC	491.06300	DOQPXTMNIUCOSY-HZPIKELBSA-N	(2R)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-isopropylpentanenitrile hydrochloride	dexverapamil HCl				reaxys	6710895;	;formula	C27H39ClN2O4;	;pmid	21544450
chebi:98210				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(propan-2-ylcarbamoylamino)ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide		CC(C)NC(=O)NCC[C@@H]1CC[C@@H]([C@@H](O1)CO)NC(=O)CCN2CCCCC2	398.541	JVYCUASVIANWPE-BZSNNMDCSA-N	C20H38N4O4	InChI=1S/C20H38N4O4/c1-15(2)22-20(27)21-10-8-16-6-7-17(18(14-25)28-16)23-19(26)9-13-24-11-4-3-5-12-24/h15-18,25H,3-14H2,1-2H3,(H,23,26)(H2,21,22,27)/t16-,17-,18-/m0/s1				lincs	LSM-9589;	;formula	C20H38N4O4
chebi:106220				N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide		InChI=1S/C27H31N5O4/c1-18-14-32(19(2)16-33)27(35)23-10-21(22-11-28-17-29-12-22)13-30-26(23)36-24(18)15-31(3)25(34)9-20-7-5-4-6-8-20/h4-8,10-13,17-19,24,33H,9,14-16H2,1-3H3/t18-,19-,24-/m1/s1	QDRMLRNWHHCLDG-KHCICDEESA-N	489.567	C27H31N5O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@H](C)CO		chebi:22160		lincs	LSM-17581;	;formula	C27H31N5O4
chebi:98758				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[4-oxanyl(oxo)methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		CYYYAXPAVULRAL-LBLLVPRASA-N	COC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4CCOCC4	405.442	InChI=1S/C21H27NO7/c1-26-19(24)10-14-9-16-15-8-13(22-21(25)12-4-6-27-7-5-12)2-3-17(15)29-20(16)18(11-23)28-14/h2-3,8,12,14,16,18,20,23H,4-7,9-11H2,1H3,(H,22,25)/t14-,16-,18+,20+/m0/s1	C21H27NO7				lincs	LSM-10137;	;formula	C21H27NO7
chebi:110802				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide		C24H33N3O5S	ZDHXOKWVDFHFNO-NPPFBWRTSA-N	475.603	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C24H33N3O5S/c1-16-8-6-7-9-23(16)33(29,30)26-19-10-11-21-20(12-19)24(28)27(4)14-22(31-5)17(2)13-25-18(3)15-32-21/h6-12,17-18,22,25-26H,13-15H2,1-5H3/t17-,18-,22+/m0/s1		chebi:24995		lincs	LSM-22246;	;formula	C24H33N3O5S
chebi:68407				Mirabamide C		C66H104ClN13O21	VEJZPSFCBFZXDK-QGPFMVGKSA-N	CCC(C)\\C=C(C)\\C=C/C(O)C(C)(O)C(=O)NCC(=O)NC([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(N)=O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2C[C@@H](Cl)CCN2C(=O)[C@H](NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](COC)NC1=O)[C@H](OC)c1ccc(O)cc1)C(C)C	InChI=1S/C66H104ClN13O21/c1-16-31(4)25-32(5)17-22-44(84)66(12,98)65(97)71-28-46(86)74-49(37(10)81)59(91)76-48(35(8)68)58(90)75-47(33(6)34(7)55(69)87)57(89)77-50-53(30(2)3)101-64(96)43-26-40(67)23-24-80(43)63(95)51(54(100-15)39-18-20-41(83)21-19-39)78-61(93)52(38(11)82)79(13)62(94)36(9)72-45(85)27-70-56(88)42(29-99-14)73-60(50)92/h17-22,25,30-31,33-38,40,42-44,47-54,81-84,98H,16,23-24,26-29,68H2,1-15H3,(H2,69,87)(H,70,88)(H,71,97)(H,72,85)(H,73,92)(H,74,86)(H,75,90)(H,76,91)(H,77,89)(H,78,93)/b22-17-,32-25+/t31?,33-,34+,35+,36-,37+,38+,40-,42+,43-,44?,47-,48-,49?,50+,51+,52-,53+,54+,66?/m0/s1	1451.05900		chebi:15841		pmid	21280591;	;formula	C66H104ClN13O21
chebi:70918				N-(2-hydroxydocosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine		NFVVZIPOGASQNY-LDQOJZKOSA-N	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	C44H89N2O7P	InChI=1S/C44H89N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-36-43(48)44(49)45-41(39-53-54(50,51)52-38-37-46(4,5)6)42(47)35-32-29-26-24-21-22-25-28-31-34-40(2)3/h32,35,40-43,47-48H,7-31,33-34,36-39H2,1-6H3,(H-,45,49,50,51)/b35-32+/t41-,42+,43?/m0/s1	789.16040		chebi:70775		formula	C44H89N2O7P
chebi:126229				LSM-37796		InChI=1S/C22H29N3O5/c1-14-21(26)24(2)11-10-16-8-9-18(28-4)19(30-16)13-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16+,18+,19-/m1/s1	415.484	C[C@@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	HLSMAPUQSFTYPM-TWKWOARYSA-N	C22H29N3O5		chebi:24995		lincs	LSM-37796;	;formula	C22H29N3O5
chebi:105267				N-(3,5-dichlorophenyl)-2-(methanesulfonamido)benzamide		C14H12Cl2N2O3S	OCMRFULKMXYDHL-UHFFFAOYSA-N	CS(=O)(=O)NC1=CC=CC=C1C(=O)NC2=CC(=CC(=C2)Cl)Cl	InChI=1S/C14H12Cl2N2O3S/c1-22(20,21)18-13-5-3-2-4-12(13)14(19)17-11-7-9(15)6-10(16)8-11/h2-8,18H,1H3,(H,17,19)	359.229		chebi:22702		lincs	LSM-16630;	;formula	C14H12Cl2N2O3S
chebi:66201				(+)-tephrosone		(2E)-1-[(3S,3aS,8aR)-3,4-dihydroxy-2,2-dimethyl-2,3,3a,8a-tetrahydrofuro[2,3-b][1]benzofuran-5-yl]-3-phenylprop-2-en-1-one	C21H20O5	BIKNREOOENVYGF-ZLMOQVSZSA-N	352.38050	(+)-(2''R,3''S,4''S)-[2'',3''-b]-dihydrofurano-5'',5''-dimethyl[4',5'-h]-6'-hydroxy-4''-tetrahydrofuranohydroxychalcone	InChI=1S/C21H20O5/c1-21(2)19(24)17-16-15(25-20(17)26-21)11-9-13(18(16)23)14(22)10-8-12-6-4-3-5-7-12/h3-11,17,19-20,23-24H,1-2H3/b10-8+/t17-,19-,20+/m0/s1	[H][C@]12Oc3ccc(C(=O)\\C=C\\c4ccccc4)c(O)c3[C@@]1([H])[C@H](O)C(C)(C)O2		chebi:23086	chebi:35681	chebi:37407		pmid	10814365;	;formula	C21H20O5;	;lipid_maps_instance	LMPK12120208
chebi:52194				5,10-diborylporphyrin		InChI=1S/C20H16B2N4/c21-19-15-5-3-13(24-15)9-11-1-2-12(23-11)10-14-4-6-16(25-14)20(22)18-8-7-17(19)26-18/h1-10,24-25H,21-22H2/b11-9-,12-10-,13-9-,14-10-,19-15+,19-17+,20-16+,20-18+	5,10-bis(boranyl)porphyrin	UIWMXNJQQSZDII-UPVVYHLRSA-N	C20H16B2N4	Bc1c2ccc(n2)c(B)c2ccc(cc3ccc(cc4ccc1[nH]4)n3)[nH]2	333.99000	5,10-diborylporphine	15,20-diborylporphine	15,20-diborylporphyrin				formula	C20H16B2N4
chebi:121112				2-phenylmethoxy-1-naphthalenecarboxaldehyde		C1=CC=C(C=C1)COC2=C(C3=CC=CC=C3C=C2)C=O	VEMDBXGFPCYWJJ-UHFFFAOYSA-N	262.303	InChI=1S/C18H14O2/c19-12-17-16-9-5-4-8-15(16)10-11-18(17)20-13-14-6-2-1-3-7-14/h1-12H,13H2	C18H14O2				lincs	LSM-32555;	;formula	C18H14O2
chebi:108749				N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide		C24H32FN3O5S	493.593	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H]1CN(C)C)[C@@H](C)CO	InChI=1S/C24H32FN3O5S/c1-16-13-28(17(2)15-29)24(30)12-18-11-20(7-10-22(18)33-23(16)14-27(3)4)26-34(31,32)21-8-5-19(25)6-9-21/h5-11,16-17,23,26,29H,12-15H2,1-4H3/t16-,17-,23+/m0/s1	VCRKNKMPQDEVAF-HKARXFIJSA-N		chebi:35358		lincs	LSM-20148;	;formula	C24H32FN3O5S
chebi:49041				bismuthanuide		BiH4(-)	BiH4	[BiH4](-)	tetrahydridobismate(1-)	InChI=1S/Bi.4H/q-1;;;;	213.01214	bismuthanuide	[H][Bi-]([H])([H])[H]	QLTFCGNOBJEBPK-UHFFFAOYSA-N				gmelin	935519;	;formula	BiH4
chebi:98795				3-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		559.697	InChI=1S/C33H41N3O5/c1-23-20-36(17-16-25-10-7-6-8-11-25)24(2)22-41-30-15-14-27(19-29(30)33(38)35(3)21-31(23)40-5)34-32(37)26-12-9-13-28(18-26)39-4/h6-15,18-19,23-24,31H,16-17,20-22H2,1-5H3,(H,34,37)/t23-,24+,31-/m1/s1	C33H41N3O5	OXAYHDRNXZXDOZ-ULPIOCOXSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4		chebi:24995		lincs	LSM-10174;	;formula	C33H41N3O5
chebi:31650				Gestonorone caproate		C26H38O4	Gestonorone caproate				cas	1253-28-7;	;kegg	D01159;	;formula	C26H38O4
chebi:16351		chebi:977	chebi:11466	chebi:11402		2-(alpha-D-mannosyl)-3-phosphoglyceric acid		C9H17O12P	2-(alpha-D-mannopyranosyloxy)-3-(phosphonooxy)propanoic acid	2-(alpha-D-Mannosyl)-3-phosphoglycerate	348.19784	InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,4?,5-,6+,7+,9-/m1/s1	OC[C@H]1O[C@H](OC(COP(O)(O)=O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O	RJDBNSZFZDWPFL-WEDYNZIRSA-N		chebi:25405		kegg	C11516;	;formula	C9H17O12P
chebi:19502				2-chloro-N-isopropylacetamide		2-chloro-N-isopropylacetamide		chebi:22160		um-bbd_compid	c0659;	;formula	
chebi:84216				(2R,3S)-2-methyl-3-propyloxirane		(2R,3S)-2-methyl-3-propyloxirane	CCC[C@@H]1O[C@@H]1C	100.15890	InChI=1S/C6H12O/c1-3-4-6-5(2)7-6/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1	C6H12O	cis-2-methyl-3-propyl-oxirane	LIESJAYIOKBLIL-RITPCOANSA-N		chebi:32955		reaxys	1280150;	;formula	C6H12O;	;pmid	25518943
chebi:72206				phosphatidylserine O-40:2(1-)		PS(O-40:2)	C46H87NO9P	829.1580	phosphatidylserine(O-40:2)	PS O-40:2	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C46H87NO9P
chebi:83416				1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)(7-)		1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)	InChI=1S/C25H50O22P4/c1-3-5-7-9-11-13-18(26)41-15-17(43-19(27)14-12-10-8-6-4-2)16-42-51(39,40)47-22-20(28)23(44-48(30,31)32)25(46-50(36,37)38)24(21(22)29)45-49(33,34)35/h17,20-25,28-29H,3-16H2,1-2H3,(H,39,40)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)/p-7/t17-,20+,21+,22-,23+,24-,25-/m1/s1	PtdIns(3,4,5)P3diC8 (7-)	1,2-dioctanoyl-phosphatidylinositol 3,4,5-trisphosphate(7-)	CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC	ANFYVAHJWGJYAT-QLCNXWICSA-G	C25H43O22P4	PIP3[3',4',5'](8:0/8:0)(7-)	819.49460	(2R)-2,3-bis(octanoyloxy)propyl (1S,2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonatooxy)cyclohexyl phosphate		chebi:57836		formula	C25H43O22P4
chebi:30979				tris(2,2'-bipyridine)iron(2+)		tris(2,2'-bipyridine)iron(II)	InChI=1S/3C10H8N2.Fe/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3*1-8H;/q;;;+2	[Fe(bpy)3](2+)	C30H24FeN6	IXBAONBNPIGDAJ-UHFFFAOYSA-N	C1=CC=[N]2C(=C1)C1=CC=CC=[N]1[Fe++]2123[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=[N]3C=CC=C1	524.39700	[FeDipy3](2+)	tris(2,2'-bipyridine)iron(2+)				gmelin	8534;	;formula	C30H24FeN6;	;molbase	38
chebi:50261				2-(2-methylthioethyl)malic acid		C7H12O5S	FZNWJRXTACKOPU-UHFFFAOYSA-N	208.23318	2-(2'-Methylthio)ethylmalate	CSCCC(O)(CC(O)=O)C(O)=O	2-hydroxy-2-[2-(methylsulfanyl)ethyl]butanedioic acid	MTEM	InChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)		chebi:50263		beilstein	6720342;	;kegg	C17210;	;knapsack	C00007647;	;formula	C7H12O5S
chebi:53796				(S)-amlodipine		HTIQEAQVCYTUBX-KRWDZBQOSA-N	C20H25ClN2O5	CCOC(=O)C1=C(COCCN)NC(C)=C([C@@H]1c1ccccc1Cl)C(=O)OC	InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m0/s1	3-ethyl 5-methyl (4S)-2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate	408.87600		chebi:2668		beilstein	5857143;	;reaxys	5857143;	;formula	C20H25ClN2O5
chebi:72527				sphingomyelin 40:0		SM 40:0	sphingomyelin(40:0)	788.6770828	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	C45H93N2O6P	SM(40:0)		chebi:64583		formula	C45H93N2O6P
chebi:114021				(2S)-2-[(4S,5R)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		418.552	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3)O[C@H]1CN(C)C)[C@@H](C)CO	InChI=1S/C22H30N2O4S/c1-16-13-24(17(2)15-25)29(26,27)22-11-10-19(18-8-6-5-7-9-18)12-20(22)28-21(16)14-23(3)4/h5-12,16-17,21,25H,13-15H2,1-4H3/t16-,17-,21-/m0/s1	VRPITXDQEALDAT-FIKGOQFSSA-N	C22H30N2O4S		chebi:35618		lincs	LSM-25453;	;formula	C22H30N2O4S
chebi:62536				alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp		2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose	ANBQYFIVLNNZCU-CQCLMDPOSA-N	InChI=1S/C40H68N2O29/c1-9-19(49)25(55)27(57)38(61-9)67-30-16(8-46)66-37(69-32-22(52)14(6-44)63-35(60)29(32)59)18(42-12(4)48)31(30)68-40-34(71-39-28(58)26(56)20(50)10(2)62-39)33(23(53)15(7-45)65-40)70-36-17(41-11(3)47)24(54)21(51)13(5-43)64-36/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/t9-,10-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24+,25+,26+,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40-/m0/s1	alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal	ALe(b)	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	Fucalpha1->2(GalNAcalpha1->3)Galbeta1->3(Fucalpha1->4)GlcNAcbeta1->3D-Galbeta	1040.96390	C40H68N2O29				pmid	2446741;	;formula	C40H68N2O29
chebi:80546				S-(Indolylmethylthiohydroximoyl)-L-cysteine		N[C@@H](CS\\C(Cc1c[nH]c2ccccc12)=N/O)C(O)=O	293.34200	InChI=1S/C13H15N3O3S/c14-10(13(17)18)7-20-12(16-19)5-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15,19H,5,7,14H2,(H,17,18)/b16-12-/t10-/m0/s1	GREVXYZKHGJYAU-HPCMQXCGSA-N	C13H15N3O3S		chebi:83822		kegg	C16518;	;formula	C13H15N3O3S
chebi:8277				podocarpic acid		[H][C@@]12CCc3ccc(O)cc3[C@@]1(C)CCC[C@]2(C)C(O)=O	VJILEYKNALCDDV-OIISXLGYSA-N	12-hydroxypodocarpa-8,11,13-trien-16-oic acid	InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1	C17H22O3	Podocarpic acid	(1S,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-6-hydroxy-1,4a-dimethylphenanthrene-1-carboxylic acid	274.35478	(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid				beilstein	2220888;	;kegg	C09171;	;formula	C17H22O3;	;cas	5947-49-9;	;reaxys	2220888;	;knapsack	C00003474
chebi:84079				palmityl heptadecanoate		CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCC	hexadecyl heptadecanoate	hexadecanyl heptadecanoate	494.87590	C33H66O2	InChI=1S/C33H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(34)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3	palmityl margarate	heptadecanoic acid hexadecyl ester	VFUQUVNXRJJNEQ-UHFFFAOYSA-N	hexadecyl margarate		chebi:10036		reaxys	1806149;	;formula	C33H66O2
chebi:52505				(5R)-5-methyl-L-arginine		188.22750	C7H16N4O2	(2S,5R)-2-amino-5-carbamimidamidohexanoic acid	InChI=1S/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/t4-,5+/m1/s1	C[C@H](CC[C@H](N)C(O)=O)NC(N)=N	AATIXZODJZMQQA-UHNVWZDZSA-N	(5R)-5-carbamimidamido-L-norleucine		chebi:20604		beilstein	11366630;	;formula	C7H16N4O2
chebi:63222				8-oxo-dGTP(3-)		8-oxo-7,8-dihydro-2'-dGTP(3-)	C10H13N5O14P3	Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1	8-oxo-7,8-dihydro-2'-deoxyguanosine 5'-triphosphate(3-)	InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/p-3/t3-,4+,5+/m0/s1	520.15660	8-oxodeoxyguanosine triphosphate(3-)	BUZOGVVQWCXXDP-VPENINKCSA-K	2'-deoxy-5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]-8-oxo-7,8-dihydroguanosine				pmid	17804481	15850400;	;formula	C10H13N5O14P3;	;metacyc	CPD0-1905
chebi:105804				N-[3-(4-hydroxyanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide		InChI=1S/C21H17N3O3/c25-18-8-6-17(7-9-18)23-21(27)19(14-15-10-12-22-13-11-15)24-20(26)16-4-2-1-3-5-16/h1-14,25H,(H,23,27)(H,24,26)	C1=CC=C(C=C1)C(=O)NC(=CC2=CC=NC=C2)C(=O)NC3=CC=C(C=C3)O	C21H17N3O3	359.379	RWNSARVYMMLJFT-UHFFFAOYSA-N		chebi:16180		lincs	LSM-17165;	;formula	C21H17N3O3
chebi:81104				Alisol B		C30H48O4	472.69970	C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1	InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1	GBJKHDVRXAVITG-UNPOXIGHSA-N				cas	18649-93-9;	;kegg	C17460;	;formula	C30H48O4
chebi:111416				N-(2-furanylmethyl)-5-(4-morpholinyl)-4-phenyl-2-thiophenecarboxamide		C20H20N2O3S	InChI=1S/C20H20N2O3S/c23-19(21-14-16-7-4-10-25-16)18-13-17(15-5-2-1-3-6-15)20(26-18)22-8-11-24-12-9-22/h1-7,10,13H,8-9,11-12,14H2,(H,21,23)	YNQKTIWLJRLBMK-UHFFFAOYSA-N	368.451	C1COCCN1C2=C(C=C(S2)C(=O)NCC3=CC=CO3)C4=CC=CC=C4				lincs	LSM-22872;	;formula	C20H20N2O3S
chebi:109804				2-[[(5-bromo-2-furanyl)-oxomethyl]amino]benzoic acid		InChI=1S/C12H8BrNO4/c13-10-6-5-9(18-10)11(15)14-8-4-2-1-3-7(8)12(16)17/h1-6H,(H,14,15)(H,16,17)	C12H8BrNO4	JLRIYLNGSBNQBF-UHFFFAOYSA-N	C1=CC=C(C(=C1)C(=O)O)NC(=O)C2=CC=C(O2)Br	310.100				lincs	LSM-21232;	;formula	C12H8BrNO4
chebi:61789				beta-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man		(Man)4	beta-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose	beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp	beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose	RVKKLZMEZUGKOE-ZNDIOTGLSA-N	OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	666.57770	InChI=1S/C24H42O21/c25-1-5-10(30)14(34)18(21(38)39-5)43-23-20(16(36)12(32)7(3-27)41-23)45-24-19(15(35)11(31)8(4-28)42-24)44-22-17(37)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22+,23-,24-/m1/s1	C24H42O21				kegg	G07829;	;pmid	9477251;	;formula	C24H42O21
chebi:22216				acrylamides				chebi:51751		pmid	22214428	20111795
chebi:73452				methoctramine tetrahydrochloride		N,N'-bis{6-[(2-methoxybenzyl)amino]hexyl}octane-1,8-diamine tetrahydrochloride	CDKGGOUDHGSFAF-UHFFFAOYSA-N	InChI=1S/C36H62N4O2.4ClH/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2;;;;/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3;4*1H	C36H66Cl4N4O2	Methoctramine	Cl.Cl.Cl.Cl.COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC	728.74700	methoctramine hydrochloride	N,N'-bis{6-[(2-methoxybenzyl)azaniumyl]hexyl}octane-1,8-diaminium tetrachloride				cas	104807-46-7;	;reaxys	5471061;	;formula	C36H66Cl4N4O2;	;pmid	23597562
chebi:19351				(2,4-dichlorophenoxy)acetate		InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/p-1	2,4-dichlorophenoxyacetate	(2,4-dichlorophenoxy)acetate	C8H5Cl2O3	[O-]C(=O)COc1ccc(Cl)cc1Cl	2,4-D	OVSKIKFHRZPJSS-UHFFFAOYSA-M	220.03000		chebi:23151		beilstein	3614847;	;um-bbd_compid	c0288;	;gmelin	330841;	;formula	C8H5Cl2O3;	;metacyc	CPD-9009
chebi:113137				3-chloro-N-(2-methyl-3-oxo-1,2,4-thiadiazol-5-yl)benzamide		CN1C(=O)N=C(S1)NC(=O)C2=CC(=CC=C2)Cl	QSVODSMJXQAITH-UHFFFAOYSA-N	269.709	C10H8ClN3O2S	InChI=1S/C10H8ClN3O2S/c1-14-10(16)13-9(17-14)12-8(15)6-3-2-4-7(11)5-6/h2-5H,1H3,(H,12,13,15,16)				lincs	LSM-24548;	;formula	C10H8ClN3O2S
chebi:109840				N-(2,4-dimethoxyphenyl)-3-(4-morpholinyl)propanamide		InChI=1S/C15H22N2O4/c1-19-12-3-4-13(14(11-12)20-2)16-15(18)5-6-17-7-9-21-10-8-17/h3-4,11H,5-10H2,1-2H3,(H,16,18)	294.347	COC1=CC(=C(C=C1)NC(=O)CCN2CCOCC2)OC	CUTHMKQBRIUQAD-UHFFFAOYSA-N	C15H22N2O4				lincs	LSM-21268;	;formula	C15H22N2O4
chebi:119024				N-[(2S,3R,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide		InChI=1S/C20H23FN4O4/c21-15-4-2-1-3-13(15)10-24-19(27)9-14-5-6-16(18(12-26)29-14)25-20(28)17-11-22-7-8-23-17/h1-4,7-8,11,14,16,18,26H,5-6,9-10,12H2,(H,24,27)(H,25,28)/t14-,16-,18-/m1/s1	C20H23FN4O4	C1C[C@H]([C@H](O[C@H]1CC(=O)NCC2=CC=CC=C2F)CO)NC(=O)C3=NC=CN=C3	MINIXHYBIVPWCS-QGPMSJSTSA-N	402.420				lincs	LSM-30473;	;formula	C20H23FN4O4
chebi:128071				(1S)-2-[cyclobutyl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-N-(4-methoxyphenyl)-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)C(=O)NC5=CC=C(C=C5)OC)C(=O)C6CCC6)CO	C31H38N4O5	InChI=1S/C31H38N4O5/c1-33-25-17-23(40-3)11-12-24(25)27-28(33)26(18-36)35(29(37)20-5-4-6-20)19-31(27)13-15-34(16-14-31)30(38)32-21-7-9-22(39-2)10-8-21/h7-12,17,20,26,36H,4-6,13-16,18-19H2,1-3H3,(H,32,38)/t26-/m1/s1	546.658	FCVPSBUWBQZYJZ-AREMUKBSSA-N				lincs	LSM-39627;	;formula	C31H38N4O5
chebi:71425				isopalmitoyl-CoA(4-)		14-methylpentadecanoyl-coenzyme A(4-)	isohexadecanoyl-coenzyme A(4-)	C37H62N7O17P3S	InChI=1S/C37H66N7O17P3S/c1-25(2)15-13-11-9-7-5-6-8-10-12-14-16-28(46)65-20-19-39-27(45)17-18-40-35(49)32(48)37(3,4)22-58-64(55,56)61-63(53,54)57-21-26-31(60-62(50,51)52)30(47)36(59-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,47-48H,5-22H2,1-4H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t26-,30-,31-,32+,36-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(14-methylpentadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	14-methylpentadecanoyl-CoA(4-)	15-methylhexadecanoyl-CoA	CC(C)CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	OUPDXZZMDVEBFS-BBECNAHFSA-J	isopalmitoyl-coenzyme A(4-)	1001.91100	isohexadecanoyl-CoA(4-)		chebi:83139	chebi:77332		formula	C37H62N7O17P3S
chebi:75024				Ins-1-P-6-Man-1-2-Ins-1-P-Cer C 42:0(2-)		O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)C(O)[*]	M(IP)2C-C 42:0(2-)	Inositol-P-mannose-inositol-P-ceramide C 42:0(2-)	C60H116NO26P2		chebi:75023		formula	C60H116NO26P2
chebi:89014				PC(16:0/P-18:1(9Z))		GPCho(16:0/18:1n9)	GPCho(34:1)	UQCSRPHVLJIYTA-ADJITVTDSA-N	InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-41(40-50-51(45,46)49-38-36-43(3,4)5)39-48-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h20-21,34,37,41H,6-19,22-33,35-36,38-40H2,1-5H3/b21-20-,37-34-	GPCho(16:0/18:1)	GPCho(16:0/18:1w9)	PC(34:1)	PC aa C34:1	Lecithin	PC(16:0/18:1n9)	PC(16:0/18:1)	Phosphatidylcholine(16:0/18:1n9)	Phosphatidylcholine(16:0/18:1w9)	PC(16:0/18:1w9)	744.078	C(C(COC(CCCCCCCCCCCCCCC)=O)O/C=C\\CCCCCC/C=C\\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	1-Palmitoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphocholine	Phosphatidylcholine(34:1)	C42H82NO7P	Phosphatidylcholine(16:0/18:1)	(2-{[3-(hexadecanoyloxy)-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB07997;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H82NO7P;	;pmid	24023812
chebi:77406				escitalopram(1+)		InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/p+1/t20-/m0/s1	C[NH+](C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1	C20H22FN2O	WSEQXVZVJXJVFP-FQEVSTJZSA-O	(S)-citalopram(1+)	325.39930	3-[(1S)-5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium		chebi:77408		formula	C20H22FN2O
chebi:2110				5-O-Methylvisamminol		InChI=1S/C16H18O5/c1-8-5-10(17)14-12(20-8)7-11-9(15(14)19-4)6-13(21-11)16(2,3)18/h5,7,13,18H,6H2,1-4H3/t13-/m0/s1	DGFLRNOCLJGHLY-ZDUSSCGKSA-N	C16H18O5	5-O-Methylvisamminol	COc1c2C[C@H](Oc2cc2oc(C)cc(=O)c12)C(C)(C)O	290.312				cas	80681-42-1;	;kegg	C09016;	;knapsack	C00002438;	;formula	C16H18O5
chebi:64485				N-pentadecanoylsphingosine-1-phosphocholine		SM(33:1)	[H][C@@](O)(\\C=C\\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC	C38H77N2O6P	(2S,3R,4E)-3-hydroxy-2-(pentadecanoylamino)octadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate	SM(d18:1/15:0)	689.00150	LQINJRUGTUOHGS-YPDYIYJKSA-N	N-(pentadecanoyl)-sphing-4-enine-1-phosphocholine	InChI=1S/C38H77N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-37(41)36(35-46-47(43,44)45-34-33-40(3,4)5)39-38(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h29,31,36-37,41H,6-28,30,32-35H2,1-5H3,(H-,39,42,43,44)/b31-29+/t36-,37+/m0/s1		chebi:64585	chebi:17636		pmid	19347970;	;formula	C38H77N2O6P;	;lipid_maps_instance	LMSP03010038
chebi:36220				lipoxin C4		15-Hydroxy-delta-13-leukotriene C3	InChI=1S/C30H47N3O10S/c1-2-3-8-12-21(34)13-9-6-4-5-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h4-7,9-10,13,15,21-25,34-35H,2-3,8,11-12,14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b6-4-,7-5+,13-9+,15-10+/t21-,22-,23-,24-,25+/m0/s1	CCCCC[C@H](O)\\C=C\\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O	LXC4	15-OH-Ltc3	5,15-Dihydroxy-6-S-glutathionyl-7,9,13,11-eicosatetraenoic acid	L-gamma-glutamyl-S-{(1R,2E,4E,6Z,8E,10S)-1-[(1S)-4-carboxy-1-hydroxybutyl]-10-hydroxypentadeca-2,4,6,8-tetraen-1-yl}-L-cysteinylglycine	Glycine, N-(S-(1-(4-carboxy-1-hydroxybutyl)-10-hydroxy-2,4,6,8-pentadecatetraenyl)-N-L-gamma-glutamyl-L-cysteinyl)-, (1R-(1R*,1(S*),2E,4E,6Z,8E,10S*))-	CYCIJLWHNZKKBC-MTFYIJSJSA-N	15(S)-hydroxy-Delta(13)-trans-leukotriene C3	C30H47N3O10S	641.77440		chebi:6497		cas	85951-62-8;	;formula	C30H47N3O10S
chebi:62598				(2R)-2-[(1R)-1-hydroxy-17-\{(1R,2R)-2-[(2R,21R,22R)-21-hydroxy-22-methyltetracontan-2-yl]cyclopropyl\}heptadecyl]hexacosanoic acid		(2R)-2-[(1R)-1-hydroxy-17-{(1R,2R)-2-[(2R,21R,22R)-21-hydroxy-22-methyltetracontan-2-yl]cyclopropyl}heptadecyl]hexacosanoic acid	C87H172O4	1282.29420	VQIFBMCPLMTMMN-BQAHLDFFSA-N	InChI=1S/C87H172O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-33-40-46-52-58-64-70-76-83(87(90)91)86(89)78-72-66-60-54-48-42-36-35-39-45-51-57-63-69-75-82-79-84(82)80(3)73-67-61-55-49-43-37-32-29-30-34-41-47-53-59-65-71-77-85(88)81(4)74-68-62-56-50-44-38-31-22-20-18-16-14-12-10-8-6-2/h80-86,88-89H,5-79H2,1-4H3,(H,90,91)/t80-,81-,82-,83-,84-,85-,86-/m1/s1	CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O		chebi:62583		pmid	20875402;	;formula	C87H172O4
chebi:6711				sodium meclofenamate (anhydrous)		C14H10Cl2NO2.Na	Meclofenamic acid sodium salt	monosodium N-(2,6-dichloro-m-tolyl)anthranilate	InChI=1S/C14H11Cl2NO2.Na/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19;/h2-7,17H,1H3,(H,18,19);/q;+1/p-1	meclofenamate sodium (anh.)	sodium meclofenamate (anh.)	318.13000	sodium meclofenamate	N-(2,6-dichloro-m-tolyl)anthranilic acid sodium salt	sodium 2-[(2,6-dichloro-3-methylphenyl)amino]benzoate	Meclofenamate sodium	[Na+].Cc1ccc(Cl)c(Nc2ccccc2C([O-])=O)c1Cl	C14H10Cl2NNaO2	meclofenamate sodium (anhydrous)	OGPIIGMUPMPMNT-UHFFFAOYSA-M				cas	6385-02-0;	;kegg	D08162	C02996;	;reaxys	4222941;	;formula	C14H10Cl2NO2.Na	C14H10Cl2NNaO2
chebi:50761				N-hydroxytrihomomethionine		C8H17NO3S	207.29152	CSCCCCCC(NO)C(O)=O	2-(hydroxyamino)-7-(methylsulfanyl)heptanoic acid	JCEAPZJPOHTKKJ-UHFFFAOYSA-N	InChI=1S/C8H17NO3S/c1-13-6-4-2-3-5-7(9-12)8(10)11/h7,9,12H,2-6H2,1H3,(H,10,11)		chebi:50760		formula	C8H17NO3S
chebi:87719				(7Z)-3-oxohexadecenoyl-CoA(4-)		1013.881	C37H58N7O18P3S	(7Z)-3-oxohexadecenoyl-coenzyme A(4-)	3-oxo-(7Z-hexadecenoyl)-CoA	(7Z)-3-ketohexadecenoyl-CoA(4-)	InChI=1S/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h11-12,23-24,26,30-32,36,48-49H,4-10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/b12-11-/t26-,30-,31-,32+,36-/m1/s1	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(CCC/C=C\\CCCCCCCC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	(7Z)-3-ketohexadecenoyl-coenzyme A(4-)	BUCIFQOXNYHEOO-YDGGZUKGSA-J		chebi:57347	chebi:77331	chebi:83139		formula	C37H58N7O18P3S
chebi:70710				eribulin mesylate		E 7389	C41H63NO14S	CS(O)(=O)=O.[H][C@@]12CC[C@]3([H])O[C@@]([H])(CC[C@@]45C[C@]6([H])O[C@]7([H])[C@@]([H])(O[C@@]8([H])CC[C@]([H])(CC(=O)C[C@]9([H])[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@@]9([H])C[C@@]([H])(O1)C(=C)[C@H](C)C2)O[C@]8([H])[C@]7([H])O4)[C@H]6O5)CC3=C	E7389	2-(3-amino-2-hydroxypropyl)hexacosahydro-3-methoxy-26-methyl-20,27-bis(methylene)11,15-18,21-24,28-triepoxy-7,9-ethano-12,15-methano-9H,15H-furo(3,2-i)furo(2',3'-5,6)pyrano(4,3-b)(1,4)dioxacyclopentacosin-5-(4H)-one methanesulfonate	826.00200	Halaven	InChI=1S/C40H59NO11.CH4O3S/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41;1-5(2,3)4/h19,23-39,43H,2-3,5-18,41H2,1,4H3;1H3,(H,2,3,4)/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+;/m1./s1	QAMYWGZHLCQOOJ-WRNBYXCMSA-N	Eribulin mesilate				cas	441045-17-6;	;kegg	D08914;	;pmid	22803519	22291464	22517020	22514495	21375468	21989327	21550727	22739019	22282463	21862415	21526355	21935916	21903605	22593439	22694309	22953094	22619477	21887501	22198425	22555773	23010853	22829199	22216781	22162924;	;formula	C41H63NO14S;	;reaxys	11271529
chebi:3376				Capsicoside A		Capsicoside A	C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	WUSQCDWYDVFLMN-CIHABUNJSA-N	C63H106O35	InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)7-10-63(85)22(2)36-29(98-63)12-26-24-6-5-23-11-28(27(70)13-62(23,4)25(24)8-9-61(26,36)3)87-59-50(84)52(40(74)33(17-67)91-59)95-58-49(83)45(79)51(35(19-69)93-58)94-60-54(97-57-48(82)44(78)39(73)32(16-66)90-57)53(41(75)34(18-68)92-60)96-56-47(81)43(77)38(72)31(15-65)89-56/h21-60,64-85H,5-20H2,1-4H3/t21-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48-,49-,50-,51+,52+,53+,54-,55-,56+,57+,58+,59-,60+,61+,62+,63-/m1/s1	1423.497				cas	54999-56-3;	;kegg	C08889;	;knapsack	C00003566;	;formula	C63H106O35
chebi:52444				tetrathiafulvalene		InChI=1S/C6H4S4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H	2-(1,3-dithiol-2-ylidene)-1,3-dithiole	delta-2,2'-Bi-1,3-dithiole	1,4,5,8-Tetrathiafulvalene	C6H4S4	Delta(2),(2')-Bi-1,3-dithiole	S1C=CSC1=C1SC=CS1	delta-2:2'-Bis(1,3-dithiazole)	TTF	204.35600	FHCPAXDKURNIOZ-UHFFFAOYSA-N				cas	31366-25-3;	;beilstein	1282106;	;formula	C6H4S4
chebi:111353				3-[[1-[1-(2-furanylmethyl)-5-tetrazolyl]propyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one		SSZOIAVMSLBHAT-UHFFFAOYSA-N	InChI=1S/C28H30N6O3/c1-3-26(27-30-31-32-34(27)19-24-10-7-15-37-24)33(14-13-20-8-5-4-6-9-20)18-22-16-21-11-12-23(36-2)17-25(21)29-28(22)35/h4-12,15-17,26H,3,13-14,18-19H2,1-2H3,(H,29,35)	CCC(C1=NN=NN1CC2=CC=CO2)N(CCC3=CC=CC=C3)CC4=CC5=C(C=C(C=C5)OC)NC4=O	C28H30N6O3	498.577				lincs	LSM-22809;	;formula	C28H30N6O3
chebi:20787				7-bromomethyl-12-methyltetraphene		7-bromomethyl-12-methylbenzanthracene	7-BrMe-12-MeBA	Cc1c2ccccc2c(CBr)c2ccc3ccccc3c12	InChI=1S/C20H15Br/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3	C20H15Br	7-(bromomethyl)-12-methyltetraphene	IBWBDNBSIFGSLW-UHFFFAOYSA-N	335.23710	7-bromomethyl-12-methylbenz[a]anthracene				beilstein	2056479;	;cas	16238-56-5;	;pmid	10838135	3114533	8625451;	;formula	C20H15Br;	;reaxys	2056479
chebi:130167				1-[(3R,9R,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C34H46ClN5O8S	InChI=1S/C34H46ClN5O8S/c1-21-18-40(22(2)20-41)33(42)29-17-27(36-34(43)37-32-24(4)38-48-25(32)5)12-15-30(29)47-23(3)9-7-8-16-46-31(21)19-39(6)49(44,45)28-13-10-26(35)11-14-28/h10-15,17,21-23,31,41H,7-9,16,18-20H2,1-6H3,(H2,36,37,43)/t21-,22+,23+,31-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl	720.278	XQVZVPLVZQHPJK-YIBRGFOOSA-N		chebi:24995		lincs	LSM-41717;	;formula	C34H46ClN5O8S
chebi:130867				[(1S)-1'-ethylsulfonyl-7-methoxy-2-[(1-methyl-4-imidazolyl)sulfonyl]-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		JUNBOAZEJBWYHM-QGZVFWFLSA-N	C21H27N5O6S2	CCS(=O)(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)S(=O)(=O)C5=CN(C=N5)C	509.602	InChI=1S/C21H27N5O6S2/c1-4-33(28,29)25-10-21(11-25)12-26(34(30,31)18-8-24(2)13-22-18)17(9-27)20-19(21)15-6-5-14(32-3)7-16(15)23-20/h5-8,13,17,23,27H,4,9-12H2,1-3H3/t17-/m1/s1				lincs	LSM-42416;	;formula	C21H27N5O6S2
chebi:112662				4-(4-methylphenyl)-3-phenyl-1H-imidazole-2-thione		C16H14N2S	InChI=1S/C16H14N2S/c1-12-7-9-13(10-8-12)15-11-17-16(19)18(15)14-5-3-2-4-6-14/h2-11H,1H3,(H,17,19)	266.362	GVSVUBISEJFHJQ-UHFFFAOYSA-N	CC1=CC=C(C=C1)C2=CNC(=S)N2C3=CC=CC=C3				lincs	LSM-24072;	;formula	C16H14N2S
chebi:38449				methoxyfenozide		InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)	368.46940	methoxyfenozide	N'-(tert-butyl)-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide	N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide	N-tert-butyl-N'-(3-methoxy-o-toluoyl)-3,5-xylohydrazide	C22H28N2O3	QCAWEPFNJXQPAN-UHFFFAOYSA-N	COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C	3-methoxy-2-methylbenzoic acid 2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazide		chebi:35363	chebi:25235		pesticides	methoxyfenozide;	;kegg	C18525;	;formula	C22H28N2O3;	;cas	161050-58-4;	;beilstein	8435860;	;reaxys	8435860
chebi:5522				Goniothalenol		ZKIRVBNLJKGIEM-WKSBVSIWSA-N	O[C@H]1[C@@H]2OC(=O)C=C[C@@H]2O[C@@H]1c1ccccc1	Goniothalenol	InChI=1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11+,12+,13+/m0/s1	C13H12O4	232.232				cas	65408-91-5;	;kegg	C09930;	;knapsack	C00002992;	;formula	C13H12O4
chebi:59317				N-acetyl-D-galactosamine-6-phosphocholine		VGSHXNQBJVLXRV-HENWMNBSSA-O	CC(=O)N[C@H]1C(O)O[C@H](COP(O)(=O)OCC[N+](C)(C)C)[C@H](O)[C@@H]1O	387.34320	GalNAc-ChoP	2-acetamido-2-deoxy-6-O-{hydroxy[2-(trimethylazaniumyl)ethoxy]phosphoryl}-D-galactopyranose	InChI=1S/C13H27N2O9P/c1-8(16)14-10-12(18)11(17)9(24-13(10)19)7-23-25(20,21)22-6-5-15(2,3)4/h9-13,17-19H,5-7H2,1-4H3,(H-,14,16,20,21)/p+1/t9-,10-,11+,12-,13?/m1/s1	C13H28N2O9P		chebi:36700		patent	CA2511084	WO2006003518;	;pmid	15267227;	;formula	C13H28N2O9P
chebi:78888				beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-O[CH2]2NH2		2-aminoethyl beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranoside	BWBSAHNMKJGTFW-LLDPRYFUSA-N	InChI=1S/C20H37NO16/c21-1-2-32-19-16(13(29)10(26)7(4-23)34-19)37-20-17(14(30)11(27)8(5-24)35-20)36-18-15(31)12(28)9(25)6(3-22)33-18/h6-20,22-31H,1-5,21H2/t6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16+,17+,18+,19+,20+/m1/s1	C20H37NO16	NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	547.50490	beta-D-Man-(1->2)-beta-D-Man-(1->2)-alpha-D-Man-O[CH2]2NH2				pmid	24601638;	;formula	C20H37NO16
chebi:85192				tazobactam sodium		[Na+].C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O	sodium (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(1H-1,2,3-triazol-1-yl)methyl]-4lambda(6)-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	2-alpha-Methyl-2-beta-(1,2,3-triazol-1-ylmethyl)penam-3-alpha-carboxylic acid sodium salt	CL 307,579	322.27300	RFMIKMMOLPNEDG-QVUDESDKSA-M	Tazobactam sodium salt	InChI=1S/C10H12N4O5S.Na/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19;/h2-3,7-8H,4-5H2,1H3,(H,16,17);/q;+1/p-1/t7-,8+,10+;/m1./s1	CL 307579	C10H11N4NaO5S				wikipedia	Tazobactam;	;kegg	D03707;	;formula	C10H11N4NaO5S;	;cas	89785-84-2;	;drugbank	DB01606;	;pmid	22667102	7876373;	;reaxys	6039128
chebi:120446				N-[2-(1-cyclohexenyl)ethyl]-2-(4-oxo-1-[1]benzopyrano[4,3-c]pyrazolyl)acetamide		C1CCC(=CC1)CCNC(=O)CN2C3=C(C=N2)C(=O)OC4=CC=CC=C43	C20H21N3O3	351.400	NYDRSYLCEGRZCT-UHFFFAOYSA-N	InChI=1S/C20H21N3O3/c24-18(21-11-10-14-6-2-1-3-7-14)13-23-19-15-8-4-5-9-17(15)26-20(25)16(19)12-22-23/h4-6,8-9,12H,1-3,7,10-11,13H2,(H,21,24)				lincs	LSM-31889;	;formula	C20H21N3O3
chebi:16471		chebi:23817	chebi:14176		(dimethylsulfonio)acetate		InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3	PSBDWGZCVUAZQS-UHFFFAOYSA-N	(dimethylsulfonio)acetate	C4H8O2S	sulfobetaine	C[S+](C)CC([O-])=O	120.17112				beilstein	1905971;	;cas	4727-41-7;	;formula	C4H8O2S
chebi:6047				isoprothiolane		290.40092	bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioate	diisopropyl 2-(1,3-dithiolan-2-ylidene)malonate	di-isopropyl 1,3-dithiolane-2-ylidenemalonate	C12H18O4S2	di(propan-2-yl) 1,3-dithiolan-2-ylidenemalonate	CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1	InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3	Isoprothiolane	diisopropyl 1,3-dithiolan-2-ylidenemalonate	UFHLMYOGRXOCSL-UHFFFAOYSA-N		chebi:38083		pesticides	isoprothiolane;	;kegg	C11111;	;hmdb	HMDB31779;	;formula	C12H18O4S2;	;cas	50512-35-1;	;beilstein	2128528;	;reaxys	2128528;	;pmid	24617140	23500396	2927019	23537300	19757109
chebi:67415				(2S,3R,4S)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol		C28H38O13	InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15+,19-,20-,23-,25+,26-,28-/m1/s1	[(1S,2R,3S)-7-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydro-2-naphthalenyl]methyl beta-D-glucopyranoside	582.59350	COc1cc(cc(OC)c1O)[C@@H]1[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)Cc2cc(OC)c(O)c(OC)c12	PQQRNPDHSJDAGV-OWOXCGBSSA-N				pmid	21500777;	;formula	C28H38O13
chebi:74141				montanoyl-CoA(4-)		octacosanoyl-CoA	C28:0-CoA(4-)	octacosanoyl-CoA(4-)	octacosanoyl-coenzyme A(4-)	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octacosanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} diphosphate)	HZPQKTICJQVCSW-YLJNVRNNSA-J	C49H86N7O17P3S	InChI=1S/C49H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h36-38,42-44,48,59-60H,4-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-4/t38-,42-,43-,44+,48-/m1/s1	montanoyl-coenzyme A(4-)	1170.23000		chebi:77332		formula	C49H86N7O17P3S
chebi:8108				pheophytin		pheophytin	Phaeophytin	C56H76N4O6	Pheophytins	pheophytins				kegg	C05797;	;come	MOL000092;	;formula	C56H76N4O6
chebi:114994				2-(2-furanyl)-N-(2-oxolanylmethyl)-4-quinolinecarboxamide		InChI=1S/C19H18N2O3/c22-19(20-12-13-5-3-9-23-13)15-11-17(18-8-4-10-24-18)21-16-7-2-1-6-14(15)16/h1-2,4,6-8,10-11,13H,3,5,9,12H2,(H,20,22)	322.359	C19H18N2O3	C1CC(OC1)CNC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CO4	UCXSQRYCERRUHA-UHFFFAOYSA-N				lincs	LSM-26456;	;formula	C19H18N2O3
chebi:77275				(2R)-pristanoyl-CoA(4-)		CC(C)CCCC(C)CCCC(C)CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(2R)-pristanoyl-CoA	1043.99300	InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-4/t26?,27?,28-,29-,32-,33-,34+,38-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2R)-2,6,10,14-tetramethylpentadecanoylsulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}	(2R)-pristanoyl-coenzyme A(4-)	C40H68N7O17P3S	XYJPSQPVCBNZHT-RNTOLYROSA-J		chebi:68458		pmid	8020470;	;formula	C40H68N7O17P3S
chebi:115525				N-(2-methoxyphenyl)-2-[5-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-tetrazolyl]acetamide		COC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C3=NN(N=N3)CC(=O)NC4=CC=CC=C4OC	InChI=1S/C23H22N6O5S/c1-33-16-11-13-17(14-12-16)35(31,32)27-19-8-4-3-7-18(19)23-25-28-29(26-23)15-22(30)24-20-9-5-6-10-21(20)34-2/h3-14,27H,15H2,1-2H3,(H,24,30)	C23H22N6O5S	OPPLUVKIADPUJN-UHFFFAOYSA-N	494.525				lincs	LSM-26982;	;formula	C23H22N6O5S
chebi:130688				1-[(2S,3S,4R)-2-[(cyclobutylmethylamino)methyl]-4-(hydroxymethyl)-3-phenyl-1-azetidinyl]-2-(3-pyridinyl)ethanone		C1CC(C1)CNC[C@@H]2[C@@H]([C@@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4	C23H29N3O2	InChI=1S/C23H29N3O2/c27-16-21-23(19-9-2-1-3-10-19)20(15-25-13-17-6-4-7-17)26(21)22(28)12-18-8-5-11-24-14-18/h1-3,5,8-11,14,17,20-21,23,25,27H,4,6-7,12-13,15-16H2/t20-,21+,23+/m1/s1	SGKWCGWZPXXLRV-GIWBLDEGSA-N	379.496				lincs	LSM-42237;	;formula	C23H29N3O2
chebi:31043				1-Epideacetylbowdensine		InChI=1S/C17H21NO5/c1-21-14-9-7-18-5-4-17(13(18)3-2-11(19)16(17)20)10(9)6-12-15(14)23-8-22-12/h6,11,13,16,19-20H,2-5,7-8H2,1H3/t11-,13+,16-,17-/m0/s1	YDHBKYCFICHVSW-LPOXYFBYSA-N	319.353	C17H21NO5	1-Epideacetylbowdensine	COc1c2OCOc2cc2c1CN1CC[C@@]22[C@H]1CC[C@H](O)[C@@H]2O				kegg	C12169;	;formula	C17H21NO5
chebi:117885				N-[(3R,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26+,32-/m0/s1	C35H44N4O6	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4	IDICBOGPMQOFGC-GSDPCRBASA-N	616.748		chebi:24995		lincs	LSM-29334;	;formula	C35H44N4O6
chebi:83483				metazachlor OXA		[(2,6-dimethylphenyl)(1H-pyrazol-1-ylmethyl)amino](oxo)acetic acid	C14H15N3O3	PHMHHVKFXZNTKU-UHFFFAOYSA-N	273.28720	Cc1cccc(C)c1N(Cn1cccn1)C(=O)C(O)=O	InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)		chebi:25384		formula	C14H15N3O3
chebi:87485				auramine O(1+)		bis[4-(dimethylamino)phenyl]methaniminium	C17H22N3	CN(C)c1ccc(cc1)C(=[NH2+])c1ccc(cc1)N(C)C	268.37610	JPIYZTWMUGTEHX-UHFFFAOYSA-O	auramine O cation	InChI=1S/C17H21N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,18H,1-4H3/p+1				formula	C17H22N3
chebi:103146				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C	488.645	InChI=1S/C25H36N4O4S/c1-6-7-23(30)27-19-8-9-21-20(12-19)25(31)28(4)14-22(32-5)17(2)13-29(18(3)16-33-21)15-24-26-10-11-34-24/h8-12,17-18,22H,6-7,13-16H2,1-5H3,(H,27,30)/t17-,18-,22-/m0/s1	LLNFNSHBDLACGS-SPEDKVCISA-N	C25H36N4O4S		chebi:24995		lincs	LSM-14491;	;formula	C25H36N4O4S
chebi:88985				TG(18:1(11Z)/16:1(9Z)/18:1(11Z))[iso3]		TAG(18:1n7/16:1n7/18:1n7)	TG(18:1w7/16:1w7/18:1w7)	TAG(18:1w7/16:1w7/18:1w7)	2-[(9Z)-hexadec-9-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl (11Z)-octadec-11-enoate	TG(18:1n7/16:1n7/18:1n7)	Tracylglycerol(18:1n7/16:1n7/18:1n7)	TAG(52:3)	Triacylglycerol	Triglyceride	857.381	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])OC(CCCCCCCCC/C=C\\CCCCCC)=O	C55H100O6	BDCYUJLSXCABLJ-BUTYCLJRSA-N	TG(52:3)	Tracylglycerol(52:3)	InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h19-24,52H,4-18,25-51H2,1-3H3/b22-19-,23-20-,24-21-	Tracylglycerol(18:1w7/16:1w7/18:1w7)	TAG(18:1/16:1/18:1)	Tracylglycerol(18:1/16:1/18:1)	TG(18:1/16:1/18:1)	1-Vaccenoyl-2-palmitoleoyl-3-vaccenoyl-glycerol		chebi:17855		hmdb	HMDB10442;	;pmid	20671299;	;formula	C55H100O6
chebi:85526				octenoyl-L-carnitine		octenoyl-L-carnitines	C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O	O-octenoyl-(R)-carnitine	285.37920	C15H27NO4	O-octenoyl-(R)-carnitines		chebi:75659		formula	C15H27NO4
chebi:75845				1,2,3-trilinolenoylglycerol		CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC)OC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC	TG[18:3(omega-3)/18:3(omega-3)/18:3(omega-3)]	1,2,3-Propanetriyl linolenate	1,2,3-tri-(9Z,12Z,15Z-octadecatrienoyl)glycerol	873.33680	InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,54H,4-6,13-15,22-24,31-53H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-	Triacylglycerol(54:9)	Linolenic acid, 1,2,3-propanetriyl ester	propane-1,2,3-triyl (9Z,12Z,15Z,9'Z,12'Z,15'Z,9''Z,12''Z,15''Z)tris-octadeca-9,12,15-trienoate	TG(54:9)	TAG(54:9)	TG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))	UBEIMDKGOYBUKT-FLIQGJDUSA-N	Triacylglycerol(18:3/18:3/18:3)	linolenoyl triglyceride	1,2,3-tri-(9Z,12Z,15Z)-octadecatrienoylglycerol	TAG(18:3/18:3/18:3)	Glyceryl trilinolenate	Trilinolenin	1,2,3-Propanetriyl-9,12,15-octadecatrienoate	TG(18:3/18:3/18:3)	9,12,15-Octadecatrienoic acid, 1,2,3-propanetriyl ester	C57H92O6		chebi:17855		agr	IND43993797;	;hmdb	HMDB55309;	;formula	C57H92O6;	;lipid_maps_instance	LMGL03010527;	;cas	14465-68-0;	;pmid	23824186;	;reaxys	1718706
chebi:83880				N-tricosanoylsphing-4-enine-1-phosphocholine		SM(d18:1/23:0)	SXZWBNWTCVLZJN-NMIJJABPSA-N	CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCCCCC	InChI=1S/C46H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h37,39,44-45,49H,6-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b39-37+/t44-,45+/m0/s1	C23 Sphingomyelin	(2S,3R,4E)-3-hydroxy-2-(tricosanoylamino)octadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	C46H93N2O6P	Sphingomyelin (Milk, Bovine)	801.21420	sphingomyelin-milk	N-(Tricosanoyl)-sphing-4-enine-1-phosphocholine	milk sphingomyelin	Milk SM		chebi:83893		cas	475662-40-9;	;hmdb	HMDB12105;	;pmid	15465755	21458849;	;formula	C46H93N2O6P;	;lipid_maps_instance	LMSP03010078
chebi:58557				N-acetyl-D-mannosamine 6-phosphate(2-)		299.17180	InChI=1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/p-2/t5-,6-,7-,8-/m1/s1	[H][C@@](O)(COP([O-])([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(C)=O)C=O	2-acetamido-2-deoxy-D-mannose 6-phosphate	2-acetamido-2-deoxy-6-O-phosphonato-D-mannose	QDSLHWJDSQGPEE-WCTZXXKLSA-L	C8H14NO9P				formula	C8H14NO9P
chebi:129686				(2S,3S)-N-cyclopentyl-2-(hydroxymethyl)-6-(2-methoxy-1-oxoethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-1-carboxamide		C21H29N3O4	COCC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)NC3CCCC3)CO)C4=CC=CC=C4	InChI=1S/C21H29N3O4/c1-28-12-18(26)23-13-21(14-23)19(15-7-3-2-4-8-15)17(11-25)24(21)20(27)22-16-9-5-6-10-16/h2-4,7-8,16-17,19,25H,5-6,9-14H2,1H3,(H,22,27)/t17-,19+/m1/s1	UVTCAZPAFBBAKN-MJGOQNOKSA-N	387.473				lincs	LSM-41237;	;formula	C21H29N3O4
chebi:31882		chebi:164776		N-methyl-D-aspartic acid		HOKKHZGPKSLGJE-GSVOUGTGSA-N	NMDA	N-Methyl-D-aspartate	N-Methylaspartate	(R)-2-Methylamino-succinic acid	N-Methyl aspartic acid	InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1	C5H9NO4	CN[C@H](CC(O)=O)C(O)=O	N-Methyl-D-aspartic acid	Methyl aspartic acid	2-Methylamino-succinic acid	147.12930	N-methyl-D-aspartic acid		chebi:36164	chebi:16733		wikipedia	N-Methyl-D-aspartic_acid;	;beilstein	1724431;	;pdbechem	OEM;	;kegg	C12269;	;hmdb	HMDB02393;	;formula	C5H9NO4;	;cas	6384-92-5;	;pmid	8568805	1967316	10514280	3351864	9572889	10893301	2170646;	;reaxys	1724431;	;metacyc	CPD-10705
chebi:98144				LSM-9523		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO	SHOKCNHESYLQAS-GTNJKRJXSA-N	557.103	C29H33ClN2O5S	InChI=1S/C29H33ClN2O5S/c1-20-16-32(21(2)18-33)29(34)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-37-28(20)17-31(3)38(35,36)24-14-12-23(30)13-15-24/h4-15,20-21,28,33H,16-19H2,1-3H3/t20-,21+,28-/m0/s1		chebi:35358		lincs	LSM-9523;	;formula	C29H33ClN2O5S
chebi:89430				APGPR Enterostatin		L-Alanyl-L-prolylglycyl-L-prolyl-L-Arginine	ITZMJCSORYKOSI-AJNGGQMLSA-N	(2S)-2-{[(2S)-1-(2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}acetyl)pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanoic acid	C21H36N8O6	O=C(NCC(=O)N1[C@@H](CCC1)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)[C@H]2N(CCC2)C(=O)[C@@H](N)C	N2-[1-[N-(1-L-alanyl-L-prolyl)glycyl]-L-prolyl] L-Arginine	APGPR	H-Ala-Pro-Gly-Pro-Arg-OH	496.561	InChI=1S/C21H36N8O6/c1-12(22)19(33)29-10-4-6-14(29)17(31)26-11-16(30)28-9-3-7-15(28)18(32)27-13(20(34)35)5-2-8-25-21(23)24/h12-15H,2-11,22H2,1H3,(H,26,31)(H,27,32)(H,34,35)(H4,23,24,25)/t12-,13-,14-,15-/m0/s1		chebi:16670		wikipedia	Enterostatin;	;cas	117830-79-2;	;hmdb	HMDB06117;	;pmid	10084574	8886249	9526102;	;formula	C21H36N8O6
chebi:112294				3,4,5-trimethoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide		394.444	C18H22N2O6S	SFSOKXWFHGEPTC-UHFFFAOYSA-N	InChI=1S/C18H22N2O6S/c1-24-15-10-13(11-16(25-2)17(15)26-3)18(21)20-9-8-12-4-6-14(7-5-12)27(19,22)23/h4-7,10-11H,8-9H2,1-3H3,(H,20,21)(H2,19,22,23)	COC1=CC(=CC(=C1OC)OC)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)N		chebi:35358		lincs	LSM-23706;	;formula	C18H22N2O6S
chebi:52966				hexacosanoyl-CoA		C26:0-CoA	1146.20900	hexacosanoyl-CoA (N-C26:0CoA)	hexacosanoyl-coenzyme A	C26:0-coenzyme A	C47H86N7O17P3S	InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1	FHLYYFPJDVYWQH-CPIGOPAHSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(hexacosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}	cerotoyl-coenzyme A	cerotoyl-CoA	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:61910		metacyc	CPD1G-277;	;hmdb	HMDB06459;	;pmid	1828148	16946266	18287618	8347139;	;formula	C47H86N7O17P3S;	;reaxys	20717346
chebi:45757				(5S)-5-(carboxymethyl)-L-proline		InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1	C7H11NO4	LIZWYFXJOOUDNV-WHFBIAKZSA-N	(5S)-5-(carboxymethyl)-L-proline	OC(=O)C[C@@H]1CC[C@H](N1)C(O)=O	(2S,5S)-5-CARBOXYMETHYLPROLINE	173.16650		chebi:35692		pmid	18972478	16096274;	;pdbechem	SSC;	;kegg	C17366;	;formula	C7H11NO4;	;drugbank	DB03215;	;reaxys	8836822;	;metacyc	CPD-9369
chebi:96402				N-[[(2S,3S)-8-[4-[dimethylamino(oxo)methyl]phenyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-pyridinecarboxamide		545.631	C30H35N5O5	InChI=1S/C30H35N5O5/c1-19-16-35(20(2)18-36)30(39)25-14-24(21-6-8-22(9-7-21)28(37)33(3)4)15-32-27(25)40-26(19)17-34(5)29(38)23-10-12-31-13-11-23/h6-15,19-20,26,36H,16-18H2,1-5H3/t19-,20-,26+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@@H]1CN(C)C(=O)C4=CC=NC=C4)[C@@H](C)CO	XRFBPINVKMLPSW-CUVVAGTFSA-N				lincs	LSM-7781;	;formula	C30H35N5O5
chebi:125713				LSM-37282		GZBXCCCGVZBCNA-RARDXLECSA-N	C23H31N3O5	429.510	C[C@@H]1CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C	InChI=1S/C23H31N3O5/c1-15-13-26(3)23(28)18-7-5-6-16(12-24)21(18)30-14-20-19(29-4)9-8-17(31-20)10-11-25(2)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17-,19-,20-/m1/s1		chebi:24995		lincs	LSM-37282;	;formula	C23H31N3O5
chebi:104890				3-methyl-N'-(2-pyrrolylidenemethyl)benzohydrazide		227.262	InChI=1S/C13H13N3O/c1-10-4-2-5-11(8-10)13(17)16-15-9-12-6-3-7-14-12/h2-9,15H,1H3,(H,16,17)	CC1=CC=CC(=C1)C(=O)NNC=C2C=CC=N2	C13H13N3O	DIVOCMMEQGSSLF-UHFFFAOYSA-N		chebi:22723		lincs	LSM-16252;	;formula	C13H13N3O
chebi:120098				2-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]benzamide		MSXVOGFBDSGFQQ-ZYSHUDEJSA-N	InChI=1S/C21H30FN3O5/c22-17-4-2-1-3-16(17)21(28)24-18-6-5-15(30-19(18)14-26)7-8-23-20(27)13-25-9-11-29-12-10-25/h1-4,15,18-19,26H,5-14H2,(H,23,27)(H,24,28)/t15-,18-,19+/m0/s1	C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)C3=CC=CC=C3F	C21H30FN3O5	423.479		chebi:22475		lincs	LSM-31541;	;formula	C21H30FN3O5
chebi:70311				antcin A		[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)[C@H](C)C(O)=O	(4alpha,5alpha,25S)-4-Methyl-3,11-dioxoergosta-8,24(28)-dien-26-oic acid	WTSUWKBKPMVEBO-QNMMDLTMSA-N	454.64140	C29H42O4	InChI=1S/C29H42O4/c1-16(18(3)27(32)33)7-8-17(2)21-11-12-23-20-9-10-22-19(4)24(30)13-14-28(22,5)26(20)25(31)15-29(21,23)6/h17-19,21-23H,1,7-15H2,2-6H3,(H,32,33)/t17-,18+,19+,21-,22+,23+,28+,29-/m1/s1				pmid	21028898;	;formula	C29H42O4
chebi:124515				4-(dimethylamino)-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	VCTPFIGUJGJZGW-FGSXEWAUSA-N	C24H40N4O6S	512.665	InChI=1S/C24H40N4O6S/c1-17-14-28(18(2)16-29)24(31)13-19-12-20(25-23(30)8-7-11-26(3)4)9-10-21(19)34-22(17)15-27(5)35(6,32)33/h9-10,12,17-18,22,29H,7-8,11,13-16H2,1-6H3,(H,25,30)/t17-,18+,22+/m1/s1				lincs	LSM-35957;	;formula	C24H40N4O6S
chebi:58332				CDP-diacylglycerol(2-)		C14H17N3O15P2R2	529.24340	a CDP-1,2-diacyl-sn-glycerol	Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@H]2O)c(=O)n1		chebi:62643		formula	C14H17N3O15P2R2
chebi:79141				oscr#19		344.44310	C18H32O6	CBFGNQUTSUMTTO-XIWSQWRSSA-N	InChI=1S/C18H32O6/c1-14-15(19)13-16(20)18(24-14)23-12-10-8-6-4-2-3-5-7-9-11-17(21)22/h9,11,14-16,18-20H,2-8,10,12-13H2,1H3,(H,21,22)/b11-9+/t14-,15+,16+,18+/m0/s1	(2E)-12-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]dodec-2-enoic acid	C[C@@H]1O[C@@H](OCCCCCCCCC\\C=C\\C(O)=O)[C@H](O)C[C@H]1O	12-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-dodecenoic acid		chebi:79020		smid	oscr%2319;	;cas	1355682-11-9;	;pmid	22239548;	;formula	C18H32O6;	;reaxys	22233414
chebi:30795				malonate(1-)		103.05352	C3H3O4	HOOC-CH2-COO(-)	InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-1	OFOBLEOULBTSOW-UHFFFAOYSA-M	carboxyacetate	Malonic acid, conjugate base	Hmalo	OC(=O)CC([O-])=O		chebi:35695		beilstein	3904186;	;gmelin	324637;	;formula	C3H3O4
chebi:103331				1-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		577.757	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	C30H51N5O6	HPPNONYMLIWSNI-MTPWMDRRSA-N	InChI=1S/C30H51N5O6/c1-19(2)31-29(38)33-24-12-13-26-25(15-24)28(37)35(22(6)18-36)16-21(5)27(17-34(8)30(39)32-20(3)4)40-14-10-9-11-23(7)41-26/h12-13,15,19-23,27,36H,9-11,14,16-18H2,1-8H3,(H,32,39)(H2,31,33,38)/t21-,22+,23+,27-/m0/s1		chebi:24995		lincs	LSM-14675;	;formula	C30H51N5O6
chebi:84000				(R)-tetraconazole		InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2/t8-/m1/s1	LQDARGUHUSPFNL-MRVPVSSYSA-N	C13H11Cl2F4N3O	FC(F)C(F)(F)OC[C@@H](Cn1cncn1)c1ccc(Cl)cc1Cl	372.14600	(+)-Tetraconazole	R-(+)-Tetraconazole	1-[(2R)-2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1H-1,2,4-triazole		chebi:83999		cas	131320-41-7;	;reaxys	6638563;	;formula	C13H11Cl2F4N3O
chebi:18093		chebi:785	chebi:1753	chebi:11927	chebi:20277		17,21-dihydroxy-5beta-pregnane-3,11,20-trione		4,5beta-dihydrocortisone	5beta-Pregnane-17alpha,21-diol-3,11,20-trione	InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14+,15+,18-,19+,20+,21+/m1/s1	[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CCC(=O)C2	362.45990	YCLWEYIBFOLMEM-FNLRALKVSA-N	C21H30O5	5-dihydrocortisone	17,21-dihydroxy-5beta-pregnane-3,11,20-trione	4,5beta-Dihydrocortisone	17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione		chebi:23736		cas	68-54-2;	;beilstein	3222844;	;kegg	C05469;	;formula	C21H30O5;	;lipid_maps_instance	LMST02030095
chebi:107377				2-[[5-(5-bromo-2-furanyl)-4-(phenylmethyl)-1,2,4-triazol-3-yl]thio]-1-(2-fluorophenyl)ethanone		KBUOQAYFGCGAKV-UHFFFAOYSA-N	C1=CC=C(C=C1)CN2C(=NN=C2SCC(=O)C3=CC=CC=C3F)C4=CC=C(O4)Br	InChI=1S/C21H15BrFN3O2S/c22-19-11-10-18(28-19)20-24-25-21(26(20)12-14-6-2-1-3-7-14)29-13-17(27)15-8-4-5-9-16(15)23/h1-11H,12-13H2	C21H15BrFN3O2S	472.332		chebi:76224		lincs	LSM-18731;	;formula	C21H15BrFN3O2S
chebi:43179		chebi:43175	chebi:33200		5-methyl-5-(4-phenoxyphenyl)barbituric acid		CC1(C(=O)NC(=O)NC1=O)c1ccc(Oc2ccccc2)cc1	310.30414	5-methyl-5-(4-phenoxyphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione	RTBMLCLTYAPKIF-UHFFFAOYSA-N	5-METHYL-5-(4-PHENOXY-PHENYL)-PYRIMIDINE-2,4,6-TRIONE	C17H14N2O4	InChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)				beilstein	8924544;	;drugbank	DB03368;	;pdbechem	HQQ;	;formula	C17H14N2O4	310.30414
chebi:20605				5-methylaminomethyluridine		5-[(methylamino)methyl]uridine	InChI=1S/C11H17N3O6/c1-12-2-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,19)/t6-,7-,8-,10-/m1/s1	C11H17N3O6	mam(5)u	CNCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	287.26920	ZXQHKBUIXRFZBV-FDDDBJFASA-N		chebi:27242		reaxys	5352147;	;formula	C11H17N3O6
chebi:29276				dinitrogen(.1+)		OCLMUTJUZGFVFC-UHFFFAOYSA-N	N2(.+)	dinitrogen(.1+)	N2	(N2)(.+)	28.01348	N#[N+]	InChI=1S/N2/c1-2/q+1		chebi:33266		cas	13966-04-6;	;gmelin	151;	;formula	N2
chebi:95043				N-[2-(4-hydroxyanilino)-3-pyridinyl]-4-methoxybenzenesulfonamide		URCVCIZFVQDVPM-UHFFFAOYSA-N	InChI=1S/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20)	C18H17N3O4S	371.412	COC1=CC=C(C=C1)S(=O)(=O)NC2=C(N=CC=C2)NC3=CC=C(C=C3)O		chebi:35358		lincs	LSM-6285;	;formula	C18H17N3O4S
chebi:95462				2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC5=CC=CC=C5	MRJCPWMBHXTRFB-ACEYUQJJSA-N	488.576	C29H32N2O5	InChI=1S/C29H32N2O5/c1-31(2)20-10-13-26-24(14-20)25-15-23(35-27(18-32)29(25)36-26)16-28(33)30-17-19-8-11-22(12-9-19)34-21-6-4-3-5-7-21/h3-14,23,25,27,29,32H,15-18H2,1-2H3,(H,30,33)/t23-,25-,27-,29+/m1/s1		chebi:35618		lincs	LSM-6841;	;formula	C29H32N2O5
chebi:69690				Salvadione C		C30H40O5	InChI=1S/C30H40O5/c1-7-18-13-19-21-25(6,33)16-34-30-23(32)29(21,17(2)3)22(31)26(14-18)12-9-20-24(4,5)10-8-11-27(20,35-30)15-28(19,26)30/h7,13,17,19-21,33H,1,8-12,14-16H2,2-6H3/t19-,20+,21+,25-,26+,27+,28+,29-,30+/m1/s1	FOQBZJXMAZZAIA-NQWLPLNFSA-N	[H][C@@]12CC[C@@]34CC(C=C)=C[C@]5([H])[C@@]6([H])[C@](C)(O)CO[C@]7(O[C@@]1(CCCC2(C)C)C[C@@]357)C(=O)[C@@]6(C(C)C)C4=O	480.63560				pmid	21967089;	;formula	C30H40O5
chebi:119546				1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		CCCNC(=O)N(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CCC3=CC=CC=C3)[C@@H](C)CO)C	C28H36N4O4	492.611	InChI=1S/C28H36N4O4/c1-5-14-29-28(35)31(4)18-25-20(2)17-32(21(3)19-33)27(34)24-15-23(16-30-26(24)36-25)13-9-12-22-10-7-6-8-11-22/h6-8,10-11,15-16,20-21,25,33H,5,12,14,17-19H2,1-4H3,(H,29,35)/t20-,21+,25-/m1/s1	FGDWBZCHFJENJN-TYBLODHISA-N		chebi:35618		lincs	LSM-30993;	;formula	C28H36N4O4
chebi:28043		chebi:1299	chebi:19802		21-hydroxypregnenolone		332.47698	C21H32O3	MOIQRAOBRXUWGN-WPWXJNKXSA-N	3beta,21-dihydroxypregn-5-en-20-one	(3beta)-3,21-dihydroxypregn-5-en-20-one	InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1	[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(=O)CO	21-Hydroxypregnenolone		chebi:36730	chebi:36836		beilstein	2627411;	;cas	1164-98-3;	;kegg	C05485;	;formula	C21H32O3
chebi:40815				N-(3-\{[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino\}-4-methylphenyl)-2-morpholin-4-ylisonicotinamide		N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN-4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLISONICOTINAMIDE	C32H37N7O4	N-(3-{[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino}-4-methylphenyl)-2-morpholin-4-ylpyridine-4-carboxamide	583.68096		chebi:25529		pdbechem	AQZ;	;formula	C32H37N7O4
chebi:81823				mepronil		3'-Isopropoxy-2-methylbenzanilide	3'-Isopropoxy-o-toluanilide	CC(C)Oc1cccc(NC(=O)c2ccccc2C)c1	Basitac	3'-isopropoxy-2-methylbenzoic acid anilide	2-methyl-N-[3-(propan-2-yloxy)phenyl]benzamide	InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)	B1-2459	BCTQJXQXJVLSIG-UHFFFAOYSA-N	2-Methyl-3'-isopropoxybenzanilide	269.33830	2-Methyl-N-(3-(1-methylethoxy)phenyl)benzamide	C17H19NO2		chebi:35618	chebi:22702		pesticides	mepronil;	;pdbechem	MRN;	;kegg	C18548;	;formula	C17H19NO2;	;cas	55814-41-0;	;patent	NZ548018;	;agr	IND44182803;	;pmid	20088408;	;reaxys	2381749
chebi:124119				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		RQWZPZKMXFSKNS-YYULODDRSA-N	C30H36F3N5O5	InChI=1S/C30H36F3N5O5/c1-17-13-38(18(2)16-39)28(40)23-7-6-8-24(34-29(41)35-26-19(3)36-43-20(26)4)27(23)42-25(17)15-37(5)14-21-9-11-22(12-10-21)30(31,32)33/h6-12,17-18,25,39H,13-16H2,1-5H3,(H2,34,35,41)/t17-,18+,25+/m0/s1	603.634	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO				lincs	LSM-35561;	;formula	C30H36F3N5O5
chebi:99407				LSM-10786		InChI=1S/C30H35N3O5S2/c1-20-15-33(21(2)17-34)30(35)29-28(25-11-7-8-12-26(25)32(29)4)24-10-6-5-9-22(24)18-38-27(20)16-31(3)40(36,37)23-13-14-39-19-23/h5-14,19-21,27,34H,15-18H2,1-4H3/t20-,21+,27+/m0/s1	XFTZCOPLMXQWPM-FYQCMVGJSA-N	C30H35N3O5S2	581.749	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CSC=C4)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:46867		lincs	LSM-10786;	;formula	C30H35N3O5S2
chebi:110673				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	459.503	InChI=1S/C22H32F3N3O4/c1-14-11-28(9-8-22(23,24)25)15(2)13-32-19-10-17(26-16(3)29)6-7-18(19)21(30)27(4)12-20(14)31-5/h6-7,10,14-15,20H,8-9,11-13H2,1-5H3,(H,26,29)/t14-,15-,20+/m1/s1	C22H32F3N3O4	FSHTZNFJOZLSSX-SXGZJXTBSA-N		chebi:24995		lincs	LSM-22118;	;formula	C22H32F3N3O4
chebi:39229				milbemycin A4		C32H46O7	542.70344	VOZIAWLUULBIPN-LRBNAKOISA-N	[H][C@@]12C\\C=C(C)\\C[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@@H](CC)O1)O2)[C@]34O	(2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-ethyl-20,20b-dihydroxy-5',6,8,19-tetramethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-2H,17H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-17-one	InChI=1S/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1		chebi:50345		cas	51596-11-3;	;beilstein	4282366;	;formula	C32H46O7
chebi:45003				(2R,4S)-5,5-dimethyl-2-\{(1R)-2-oxo-1-[(phenylacetyl)amino]ethyl\}-1,3-thiazolidine-4-carboxylic acid		InChI=1S/C16H20N2O4S/c1-16(2)13(15(21)22)18-14(23-16)11(9-19)17-12(20)8-10-6-4-3-5-7-10/h3-7,9,11,13-14,18H,8H2,1-2H3,(H,17,20)(H,21,22)/t11-,13+,14-/m1/s1	OGFZUTGOGYUTKZ-KWCYVHTRSA-N	336.40708	C16H20N2O4S	[H]OC(=O)[C@]1([H])N([H])[C@]([H])(SC1(C([H])([H])[H])C([H])([H])[H])[C@]([H])(N([H])C(=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])=O	(2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenylacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid	OPEN FORM - PENICILLIN G		chebi:29347	chebi:48875		pdbechem	PNM;	;formula	C16H20N2O4S
chebi:124960				4-[3-(dimethylamino)propylamino]-7,8-dimethyl-3-quinolinecarboxylic acid ethyl ester		329.437	InChI=1S/C19H27N3O2/c1-6-24-19(23)16-12-21-17-14(3)13(2)8-9-15(17)18(16)20-10-7-11-22(4)5/h8-9,12H,6-7,10-11H2,1-5H3,(H,20,21)	CCOC(=O)C1=CN=C2C(=C(C=CC2=C1NCCCN(C)C)C)C	C19H27N3O2	LMUYWIWNNMDOGM-UHFFFAOYSA-N				lincs	LSM-36419;	;formula	C19H27N3O2
chebi:71637				versiconal hemiacetal acetate		InChI=1S/C20H16O9/c1-7(21)28-3-2-9-15-13(29-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3	2-(2,4,6,8-tetrahydroxy-5,10-dioxo-2,3,5,10-tetrahydroanthra[2,3-b]furan-3-yl)ethyl acetate	versiconal hemiacetal acetate	3-(2-(Acetyloxy)ethyl)-2,3-dihydro-2,4,6,8-tetrahydroxyanthra(2,3-b)furan-5,10-dione	400.33560	CC(=O)OCCC1C(O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12	DYJNRRXQVSJBAA-UHFFFAOYSA-N	C20H16O9		chebi:47622	chebi:38131		cas	62886-00-4;	;formula	C20H16O9;	;agr	IND89039281;	;metacyc	CPD-10170;	;pmid	7425622	893850	1770361	12513978	19211038	15933021	8368837	655714	3925881	7356313	16349333	105924	2615791	15184162	7377778;	;reaxys	1334471
chebi:125645				N-(2-aminophenyl)-4-pyridinecarboxamide		C12H11N3O	213.236	QBPHVELTLHFPNF-UHFFFAOYSA-N	C1=CC=C(C(=C1)N)NC(=O)C2=CC=NC=C2	InChI=1S/C12H11N3O/c13-10-3-1-2-4-11(10)15-12(16)9-5-7-14-8-6-9/h1-8H,13H2,(H,15,16)				lincs	LSM-37206;	;formula	C12H11N3O
chebi:105229				5-(2,5-difluorophenyl)-N-(2-oxolanylmethyl)-6H-1,3,4-thiadiazin-2-amine		311.352	VNGAZOFVHMCQPP-UHFFFAOYSA-N	C1CC(OC1)CNC2=NN=C(CS2)C3=C(C=CC(=C3)F)F	InChI=1S/C14H15F2N3OS/c15-9-3-4-12(16)11(6-9)13-8-21-14(19-18-13)17-7-10-2-1-5-20-10/h3-4,6,10H,1-2,5,7-8H2,(H,17,19)	C14H15F2N3OS				lincs	LSM-16592;	;formula	C14H15F2N3OS
chebi:31184				alclometasone dipropionate		C28H37ClO7	[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C	Alclometasone dipropionate	(7alpha,11beta,16alpha)-7-chloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl dipropanoate	InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1	521.04200	DJHCCTTVDRAMEH-DUUJBDRPSA-N		chebi:77166	chebi:36885	chebi:36243		cas	66734-13-2;	;beilstein	6493669;	;kegg	D01820;	;formula	C28H37ClO7;	;drugbank	DB00240
chebi:68227				sydowinin A		InChI=1S/C16H12O6/c1-21-16(20)9-3-2-4-11-13(9)15(19)14-10(18)5-8(7-17)6-12(14)22-11/h2-6,17-18H,7H2,1H3	methyl 8-hydroxy-6-(hydroxymethyl)-9-oxo-9H-xanthene-1-carboxylate	UBYOEDLUKKPPPN-UHFFFAOYSA-N	C16H12O6	COC(=O)c1cccc2oc3cc(CO)cc(O)c3c(=O)c12	300.26290		chebi:51149		pmid	21718031;	;formula	C16H12O6;	;reaxys	1437208
chebi:3690				chrysosplenol C		360.31480	Quercetagetin 3,7,3'-trimethyl ether	InChI=1S/C18H16O8/c1-23-10-6-8(4-5-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3	COc1cc(ccc1O)-c1oc2cc(OC)c(O)c(O)c2c(=O)c1OC	QQBSPLCHDUCBNM-UHFFFAOYSA-N	C18H16O8	5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one	4',5,6-trihydroxy-3,3',7-trimethoxyflavone		chebi:27124		kegg	C10031;	;formula	C18H16O8;	;lipid_maps_instance	LMPK12112982;	;cas	23370-16-3;	;reaxys	1441253;	;knapsack	C00001031;	;pmid	21052017	25233586	15043427	16124409
chebi:74253				mycolate ester		mycolate esters		chebi:33308		
chebi:44492		chebi:44488	chebi:33092		(1,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid		298.24700	IKFRFGXQHSBCQM-UHFFFAOYSA-N	(1,8-DIHYDROXY-9,10-DIOXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-ACETIC ACID	(1,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid	OXIDIZED ACETYL DITHRANOL	OC(=O)Cc1ccc2C(=O)c3cccc(O)c3C(=O)c2c1O	InChI=1S/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19)	C16H10O6		chebi:22580		drugbank	DB03037	DB02019;	;pdbechem	OAL;	;formula	298.24700	C16H10O6
chebi:124764				(2S,3S)-8-(dimethylamino)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		349.468	WTLSFXRNHZPOMH-PMUMKWKESA-N	InChI=1S/C19H31N3O3/c1-13-10-22(14(2)12-23)19(24)16-9-15(21(5)6)7-8-17(16)25-18(13)11-20(3)4/h7-9,13-14,18,23H,10-12H2,1-6H3/t13-,14+,18+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C)[C@H](C)CO	C19H31N3O3		chebi:23665		lincs	LSM-36206;	;formula	C19H31N3O3
chebi:62585				6-hydroxy-2,8-dioxo-2,7,8,9-tetrahydropurin-1-ide		C5H3N4O3	LEHOTFFKMJEONL-UHFFFAOYSA-M	InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1	C1=2NC(NC1=NC(=O)[N-]C2O)=O	167.103	6-hydroxy-2,8-dioxo-2,7,8,9-tetrahydropurin-1-ide		chebi:30848		formula	C5H3N4O3
chebi:36390				3,3'-dimethoxy-trans-stilbene-4,4'-diol		InChI=1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3/b4-3+	272.29584	2,2'-dimethoxy-4,4'-[(1E)-ethene-1,2-diyl]diphenol	COc1cc(ccc1O)\\C=C\\c1ccc(O)c(OC)c1	KQPXJFAYGYIGRU-ONEGZZNKSA-N	C16H16O4	4,4'-(E)-ethene-1,2-diylbis(2-methoxyphenol)		chebi:17501		beilstein	3209901;	;kegg	C04547;	;formula	C16H16O4
chebi:94501				1-methyl-N-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-indazolecarboxamide		MFWNKCLOYSRHCJ-AGUYFDCRSA-N	C18H24N4O	CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C	InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+	312.410				lincs	LSM-5283;	;formula	C18H24N4O
chebi:63692				9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate		PCCFNLPWOFTZPJ-RVBZMBCESA-M	[H][C@@]1(CCC([O-])=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]	InChI=1S/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/p-1/t8-,9-,13-/m0/s1	237.27170	3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate	3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate	C13H17O4	9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate(1-)		chebi:35979		metacyc	CPD-13711;	;formula	C13H17O4;	;pmid	16151114
chebi:45452				4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine		[H]N([H])c1nc([H])c([H])c(n1)-c1c(nc([H])n1C([H])([H])C1([H])C([H])([H])C1([H])[H])-c1c([H])c([H])c(F)c([H])c1[H]	DFEYXQGDDCDXJK-UHFFFAOYSA-N	C17H16FN5	309.34104	InChI=1S/C17H16FN5/c18-13-5-3-12(4-6-13)15-16(14-7-8-20-17(19)22-14)23(10-21-15)9-11-1-2-11/h3-8,10-11H,1-2,9H2,(H2,19,20,22)	4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine	4-(FLUOROPHENYL)-1-CYCLOPROPYLMETHYL-5-(2-AMINO-4-PYRIMIDINYL)IMIDAZOLE				cas	165806-51-9;	;pdbechem	SB5;	;kegg	C14316;	;formula	C17H16FN5
chebi:109762				4-[(4-tert-butylphenyl)-oxomethyl]-N-[2-(2-pyridinyl)ethyl]-1H-pyrrole-2-carboxamide		C23H25N3O2	375.464	BOPGFRQPXYLMRT-UHFFFAOYSA-N	CC(C)(C)C1=CC=C(C=C1)C(=O)C2=CNC(=C2)C(=O)NCCC3=CC=CC=N3	InChI=1S/C23H25N3O2/c1-23(2,3)18-9-7-16(8-10-18)21(27)17-14-20(26-15-17)22(28)25-13-11-19-6-4-5-12-24-19/h4-10,12,14-15,26H,11,13H2,1-3H3,(H,25,28)		chebi:76224		lincs	LSM-21190;	;formula	C23H25N3O2
chebi:99221				2-[(2S,4aR,12aS)-8-[(2-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		C23H25ClN2O7S	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4Cl)CC(=O)OC	InChI=1S/C23H25ClN2O7S/c1-26-18-9-8-15(12-22(27)31-2)33-20(18)13-32-19-10-7-14(11-16(19)23(26)28)25-34(29,30)21-6-4-3-5-17(21)24/h3-7,10-11,15,18,20,25H,8-9,12-13H2,1-2H3/t15-,18+,20+/m0/s1	508.974	QTFAPORQFWHYLC-QKYXUNIQSA-N		chebi:35358		lincs	LSM-10600;	;formula	C23H25ClN2O7S
chebi:29793				hydridodioxygen(1+)		[HO2](+)	[H][O+]=O	dioxidenium	MYMOFIZGZYHOMD-UHFFFAOYSA-O	HO2	InChI=1S/O2/c1-2/p+1	HOO(+)	33.00674	hydridodioxygen(1+)	HO2(+)				gmelin	508;	;formula	HO2
chebi:132765				sodium metavanadate dihydrate		sodium oxido(dioxo)vanadium--water (1/2)	sodium vanadate dihydrate	157.960	[V](=O)(=O)[O-].[Na+].O.O	NaVO3.2H2O	InChI=1S/Na.2H2O.3O.V/h;2*1H2;;;;/q+1;;;;;-1;	H4NaO5V	LDLBBMMTGZHQJD-UHFFFAOYSA-N				wikipedia	Sodium_metavanadate;	;reaxys	23869062;	;formula	H4NaO5V
chebi:120649				4-methoxybenzoic acid [2-(4-bromophenyl)-4-oxo-3-quinazolinyl] ester		InChI=1S/C22H15BrN2O4/c1-28-17-12-8-15(9-13-17)22(27)29-25-20(14-6-10-16(23)11-7-14)24-19-5-3-2-4-18(19)21(25)26/h2-13H,1H3	451.270	AZIQVQCACXYRFM-UHFFFAOYSA-N	C22H15BrN2O4	COC1=CC=C(C=C1)C(=O)ON2C(=NC3=CC=CC=C3C2=O)C4=CC=C(C=C4)Br		chebi:25238		lincs	LSM-32091;	;formula	C22H15BrN2O4
chebi:86083				(Z)-p-coumaroylagmatine(1+)		AKIHYQWCLCDMMI-YVMONPNESA-O	NC(=[NH2+])NCCCCNC(=O)\\C=C/c1ccc(O)cc1	(Z)-N-(4-guanidinobutyl)-4-hydroxycinnamamide(1+)	(Z)-coumaroylagmatine(1+)	C14H21N4O2	cis-coumaroylagmatine(1+)	InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/p+1/b8-5-	cis-p-coumaroylagmatine(1+)	277.34160		chebi:58644		formula	C14H21N4O2
chebi:130140				(6S,7R,8R)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		CCCNC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)OC	447.527	InChI=1S/C26H29N3O4/c1-3-13-27-26(32)28-15-22-25(23(17-30)29(22)24(31)16-28)20-11-9-18(10-12-20)7-8-19-5-4-6-21(14-19)33-2/h4-6,9-12,14,22-23,25,30H,3,13,15-17H2,1-2H3,(H,27,32)/t22-,23+,25-/m1/s1	C26H29N3O4	HWTLLAZAXGMWGF-GIFXNVAJSA-N				lincs	LSM-41690;	;formula	C26H29N3O4
chebi:17733		chebi:12231	chebi:20752	chebi:20958		aldehydo-D-galactose 6-phosphate		aldehydo-D-galactose 6-(dihydrogen phosphate)	galactose-6-phosphate	[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O	C6H13O9P	InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6-/m0/s1	260.13578	VFRROHXSMXFLSN-KCDKBNATSA-N	6-O-phosphono-D-galactose	D-galactose, 6-(dihydrogen phosphate)		chebi:12937		cas	6665-00-5;	;kegg	C01113;	;formula	C6H13O9P;	;beilstein	1728865;	;reaxys	1728865;	;pmid	17439666
chebi:120914				2-(6-methyl-3-benzofuranyl)acetic acid [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] ester		COHLULXQBOSZOJ-UHFFFAOYSA-N	C18H15ClN2O4	CC1=CC2=C(C=C1)C(=CO2)CC(=O)OCC(=O)NC3=NC=C(C=C3)Cl	InChI=1S/C18H15ClN2O4/c1-11-2-4-14-12(9-24-15(14)6-11)7-18(23)25-10-17(22)21-16-5-3-13(19)8-20-16/h2-6,8-9H,7,10H2,1H3,(H,20,21,22)	358.776				lincs	LSM-32357;	;formula	C18H15ClN2O4
chebi:52681				5-(pentadeca-8,11,14-trien-1-yl)resorcinol monomethyl ether		328.48830	InChI=1S/C22H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19-22(18-20)24-2/h3,5-6,8-9,17-19,23H,1,4,7,10-16H2,2H3/b6-5-,9-8-	COc1cc(O)cc(CCCCCCC\\C=C/C\\C=C/CC=C)c1	3-methoxy-5-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]phenol	GKGSHNPKQBMHTD-AFJQJTPPSA-N	(8Z,11Z)-5-(pentadeca- 8,11,14-trien-1-yl)resorcinol-3-methyl ether	C22H32O2		chebi:25235		formula	C22H32O2
chebi:38755				hydroxyisoflavone		hydroxyisoflavones		chebi:38757		formula	
chebi:80008				BILA 2185BS		WVPSCZBMYQIZMS-QNRWOPMTSA-N	Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)Sc1ccncc1	618.82900	C35H46N4O4S	InChI=1S/C35H46N4O4S/c1-24-10-9-11-25(2)33(24)43-23-32(41)37-29(20-26-12-7-6-8-13-26)31(40)22-39-19-16-28(44-27-14-17-36-18-15-27)21-30(39)34(42)38-35(3,4)5/h6-15,17-18,28-31,40H,16,19-23H2,1-5H3,(H,37,41)(H,38,42)/t28-,29+,30+,31-/m1/s1		chebi:22475		cas	154612-58-5;	;kegg	C15657;	;formula	C35H46N4O4S
chebi:59545				2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-)		2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-monophosphate(2-)	InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-2/t2-,4-,5-,8-/m1/s1	APy(2-)	2,5-diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one(2-)	OCLCLRXKNJCOJD-UMMCILCDSA-L	351.20990	Nc1nc(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1	2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate	N-(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)-5-O-phosphonato-beta-D-ribofuranosylamine	C9H14N5O8P				pmid	19309161;	;formula	C9H14N5O8P
chebi:130442				[(1R)-7-methoxy-2-[(3-methoxyphenyl)methyl]-1'-(2-pyridinylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		InChI=1S/C31H36N4O3/c1-37-24-8-5-6-22(16-24)18-35-21-31(11-14-34(15-12-31)19-23-7-3-4-13-32-23)29-26-10-9-25(38-2)17-27(26)33-30(29)28(35)20-36/h3-10,13,16-17,28,33,36H,11-12,14-15,18-21H2,1-2H3/t28-/m0/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)CC5=CC=CC=N5)CC6=CC(=CC=C6)OC)CO	C31H36N4O3	512.644	DUCDUSXLFYQTSN-NDEPHWFRSA-N				lincs	LSM-41991;	;formula	C31H36N4O3
chebi:132612				monobenzyl phthalate		benzene-1,2-dicarboxylic acid, monobenzyl ester	benzyl hydrogen phthalate	1,2-benzenedicarboxylic acid, mono(phenylmethyl) ester	XIKIUQUXDNHBFR-UHFFFAOYSA-N	C15H12O4	C=1C=CC(=C(C1)C(=O)OCC=2C=CC=CC2)C(=O)O	MBeP	benzene-1,2-dicarboxylic acid, mono(phenylmethyl) ester	InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)	mono(phenylmethyl) 1,2-benzenedicarboxylate	256.254	2-[(benzyloxy)carbonyl]benzoic acid	o-(benzyloxycarbonyl)benzoic acid	mono-benzyl phthalate		chebi:132610		cas	2528-16-7;	;pmid	26743198	26878646	8685916	12849851	26168976	14555196	8888408	26586408;	;formula	C15H12O4;	;reaxys	1884373
chebi:124160				(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		HRJWZMGFKMCORO-GAKIBJFNSA-N	InChI=1S/C26H35Cl2N3O3/c1-17-13-31(18(2)16-32)26(33)12-20-11-21(29(3)4)7-9-24(20)34-25(17)15-30(5)14-19-6-8-22(27)23(28)10-19/h6-11,17-18,25,32H,12-16H2,1-5H3/t17-,18-,25+/m1/s1	C26H35Cl2N3O3	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	508.481		chebi:23697		lincs	LSM-35602;	;formula	C26H35Cl2N3O3
chebi:97148				1-[(1S,3S,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea		C31H30F3N3O5	HHNPVBFCYHNCMG-HGAMEBRSSA-N	InChI=1S/C31H30F3N3O5/c32-31(33,34)20-5-7-21(8-6-20)35-30(40)36-22-9-10-26-24(13-22)25-14-23(41-27(17-38)29(25)42-26)15-28(39)37-12-11-18-3-1-2-4-19(18)16-37/h1-10,13,23,25,27,29,38H,11-12,14-17H2,(H2,35,36,40)/t23-,25-,27-,29+/m0/s1	C1CN(CC2=CC=CC=C21)C(=O)C[C@@H]3C[C@@H]4[C@H]([C@@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)NC6=CC=C(C=C6)C(F)(F)F	581.583				lincs	LSM-8527;	;formula	C31H30F3N3O5
chebi:112648				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		InChI=1S/C22H32N6O4/c1-16-12-27(17(2)14-29)21(30)5-4-10-28-19(11-24-25-28)15-32-20(16)13-26(3)22(31)18-6-8-23-9-7-18/h6-9,11,16-17,20,29H,4-5,10,12-15H2,1-3H3/t16-,17-,20+/m0/s1	444.528	IGJDKOMBBXSAPT-ABSDTBQOSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=NC=C3)[C@@H](C)CO	C22H32N6O4		chebi:24995		lincs	LSM-24058;	;formula	C22H32N6O4
chebi:133702				3-methylcatechol monosulfate anion		3-methylcatechol monosulfate anions		chebi:58958		
chebi:38916				triethyl borate		Triethylborat	B(OEt)3	triethoxyborane	InChI=1S/C6H15BO3/c1-4-8-7(9-5-2)10-6-3/h4-6H2,1-3H3	triethoxyboron	Borsaeuretriethylester	145.99250	C6H15BO3	boron triethoxide	CCOB(OCC)OCC	AJSTXXYNEIHPMD-UHFFFAOYSA-N	boric acid, triethyl ester	B(OC2H5)3	triethyl borate				wikipedia	Triethyl_borate;	;cas	150-46-9;	;gmelin	50185;	;formula	C6H15BO3;	;beilstein	1699052;	;patent	EP0678081	GB2274104	WO9415882;	;pmid	24465382;	;reaxys	1699052
chebi:81878				15-Demethoxy-epsilon-rhodomycin		571.57240	C29H33NO11	SDXUZQDREOXYJX-FUXNZPHBSA-N	InChI=1S/C29H33NO11/c1-5-29(39)10-15(41-16-9-13(30(3)4)23(32)11(2)40-16)18-19(22(29)28(37)38)27(36)20-21(26(18)35)25(34)17-12(24(20)33)7-6-8-14(17)31/h6-8,11,13,15-16,22-23,31-32,35-36,39H,5,9-10H2,1-4H3,(H,37,38)/t11-,13-,15-,16-,22-,23+,29+/m0/s1	CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(O)=O				kegg	C18641;	;formula	C29H33NO11
chebi:87694				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-\{alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)]-alpha-D-Manp-(1->3)\}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		C142H231N11O103	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)]-alpha-D-Man-(1->6)-[beta-D-GlcNAc-(1->4)]-{alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->4)]-alpha-D-Man-(1->3)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	N-acetyl-beta-D-glucosaminyl-(1->4)-{N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl-(1->6)}-{N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl-(1->3)}-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	InChI=1S/C142H231N11O103/c1-34(170)143-67-45(181)12-139(135(214)215,249-110(67)78(189)49(185)16-154)253-114-84(195)54(21-159)226-128(97(114)208)240-103-59(26-164)230-122(73(90(103)201)149-40(7)176)222-32-65-83(194)95(206)119(247-126-76(152-43(10)179)93(204)105(62(29-167)233-126)242-130-99(210)116(86(197)56(23-161)228-130)255-141(137(218)219)14-47(183)69(145-36(3)172)112(251-141)80(191)51(187)18-156)133(236-65)223-33-66-109(245-123-72(148-39(6)175)88(199)82(193)53(20-158)225-123)118(101(212)132(237-66)244-107-61(28-166)231-124(74(91(107)202)150-41(8)177)238-102-58(25-163)224-121(213)71(89(102)200)147-38(5)174)246-134-120(248-127-77(153-44(11)180)94(205)106(63(30-168)234-127)243-131-100(211)117(87(198)57(24-162)229-131)256-142(138(220)221)15-48(184)70(146-37(4)173)113(252-142)81(192)52(188)19-157)96(207)108(64(31-169)235-134)239-125-75(151-42(9)178)92(203)104(60(27-165)232-125)241-129-98(209)115(85(196)55(22-160)227-129)254-140(136(216)217)13-46(182)68(144-35(2)171)111(250-140)79(190)50(186)17-155/h45-134,154-169,181-213H,12-33H2,1-11H3,(H,143,170)(H,144,171)(H,145,172)(H,146,173)(H,147,174)(H,148,175)(H,149,176)(H,150,177)(H,151,178)(H,152,179)(H,153,180)(H,214,215)(H,216,217)(H,218,219)(H,220,221)/t45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84-,85-,86-,87-,88+,89+,90+,91+,92+,93+,94+,95-,96-,97+,98+,99+,100+,101-,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114-,115-,116-,117-,118+,119-,120-,121+,122+,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134+,139-,140-,141-,142-/m0/s1	Neu5Aca2-3Galb1-4GlcNAcb1-6(Neu5Aca2-3Galb1-4GlcNAcb1-2)Mana1-6(GlcNAcb1-4)(Neu5Aca2-3Galb1-4GlcNAcb1-4(Neu5Aca2-3Galb1-4GlcNAcb1-2)Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	3740.371	O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@](O4)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)NC(C)=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@]7(C[C@@H]([C@H]([C@@](O7)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)NC(C)=O)C[C@H]8O[C@H]([C@H]([C@H]([C@@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(C)=O)O[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O[C@@]%13(C[C@@H]([C@H]([C@@](O%13)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)NC(C)=O)O)O[C@H]%14[C@@H]([C@H]([C@@H]([C@H](O%14)CO)O[C@H]%15[C@@H]([C@H]([C@H]([C@H](O%15)CO)O)O[C@@]%16(C[C@@H]([C@H]([C@@](O%16)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)NC(C)=O)O)O[C@H]%17[C@@H]([C@H]([C@@H](O[C@@H]%17CO)O[C@H]%18[C@@H]([C@H]([C@@H](O[C@@H]%18CO)O)NC(C)=O)O)NC(C)=O)O	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-{5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)}-{5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-alpha-D-mannopyranosyl-(1->3)}-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	TYHUCCVFSPZHRG-AMPFCQBJSA-N				pmid	25568069;	;formula	C142H231N11O103
chebi:27450		chebi:1767	chebi:20290	chebi:1769	chebi:20289	chebi:28551		4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonic acid		OC1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O	4-(4-deoxy-alpha-D-galact-4-enosyluronic acid)-D-galacturonic acid	4-(4-Deoxy-alpha-D-galact-4-enuronosyl)-D-galacturonate	4-(4-Deoxy-alpha-D-gluc-4-enuronosyl)-D-galacturonate	C12H16O12	Unsaturated digalacturonate	4-O-(4-deoxy-beta-L-threo-hex-4-enopyranosyluronic acid)-D-galactopyranuronic acid	InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4+,5+,6+,7+,8-,11?,12+/m0/s1	352.24820	LLVVMXFNKAHVEZ-GAWNPARCSA-N		chebi:35333		beilstein	10297030;	;pdbechem	UNF;	;kegg	C06118	G10587;	;formula	C12H16O12
chebi:93050				1-(3,4-dihydroxyphenyl)-2-(2-methyl-1-benzimidazolyl)ethanone		BSXRJIBWLOPQGM-UHFFFAOYSA-N	282.295	CC1=NC2=CC=CC=C2N1CC(=O)C3=CC(=C(C=C3)O)O	C16H14N2O3	InChI=1S/C16H14N2O3/c1-10-17-12-4-2-3-5-13(12)18(10)9-16(21)11-6-7-14(19)15(20)8-11/h2-8,19-20H,9H2,1H3		chebi:76224		lincs	LSM-3333;	;formula	C16H14N2O3
chebi:86988				2-oxopalmitic acid		2oxo-PALM	2-oxo-hexadecanoic acid	2-keto palmitic acid	270.40760	C16H30O3	CCCCCCCCCCCCCCC(=O)C(O)=O	ZVNHILZUTNYFGT-UHFFFAOYSA-N	2-ketopalmitic acid	InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h2-14H2,1H3,(H,18,19)	2-ketohexadecanoic acid	2-oxohexadecanoic acid		chebi:15904	chebi:59202	chebi:59644		reaxys	1784764;	;formula	C16H30O3;	;lipid_maps_instance	LMFA01060050
chebi:17443		chebi:13121	chebi:21328	chebi:6244		L-homocitrulline		(2S)-2-amino-6-(carbamoylamino)hexanoic acid	XIGSAGMEBXLVJJ-YFKPBYRVSA-N	N(6)-(aminocarbonyl)-L-lysine	N[C@@H](CCCCNC(N)=O)C(O)=O	189.21242	C7H15N3O3	InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1	N(6)-carbamoyl-L-lysine	L-Homocitrulline		chebi:83822		pmid	518684	6821687	901435	901434	2474087	2432665;	;kegg	C02427;	;hmdb	HMDB00679;	;formula	C7H15N3O3;	;cas	1190-49-4;	;reaxys	1726129;	;metacyc	CPD-161
chebi:30377				cyclobutane		56.10632	C1CCC1	InChI=1S/C4H8/c1-2-4-3-1/h1-4H2	C4H8	cyclobutane	PMPVIKIVABFJJI-UHFFFAOYSA-N				cas	287-23-0;	;beilstein	1900183;	;gmelin	81684;	;formula	C4H8
chebi:77933				(S)-5'-oxoaverantin(1-)		CC(=O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O	4,5,7-trihydroxy-6-[(1S)-1-hydroxy-5-oxohexyl]-9,10-dioxo-9,10-dihydroanthracen-2-olate	JJDSVOQKAOJVOK-LBPRGKRZSA-M	(S)-5'-oxoaverantin	InChI=1S/C20H18O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-7,12,22-25,28H,2-4H2,1H3/p-1/t12-/m0/s1	C20H17O8	385.34470				pmid	15022028;	;formula	C20H17O8
chebi:124558				1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C31H38N4O6S/c1-21-10-13-27(14-11-21)42(39,40)33-26-12-15-28-24(16-26)17-30(37)35(23(3)20-36)18-22(2)29(41-28)19-34(4)31(38)32-25-8-6-5-7-9-25/h5-16,22-23,29,33,36H,17-20H2,1-4H3,(H,32,38)/t22-,23-,29+/m1/s1	594.724	FOMJAWNNVOQBNI-SGQNLQFHSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO	C31H38N4O6S		chebi:35358		lincs	LSM-36000;	;formula	C31H38N4O6S
chebi:61741				beta-D-GlcpNAc-(1->2)-alpha-L-Rhap		C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O	2-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-alpha-L-rhamnopyranose	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose	FBSFYYMNAQRGMM-PNAWNUGTSA-N	InChI=1S/C14H25NO10/c1-4-8(18)11(21)12(13(22)23-4)25-14-7(15-5(2)17)10(20)9(19)6(3-16)24-14/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8-,9+,10+,11+,12+,13+,14-/m0/s1	367.34900	2-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-6-deoxy-alpha-L-mannopyranose	C14H25NO10	beta-D-GlcNAc-(1->2)-alpha-L-Rha	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranose				formula	C14H25NO10
chebi:120661				LSM-32103		InChI=1S/C19H19NO4/c1-23-10-3-6-13(14(9-10)24-2)20-17(21)15-11-4-5-12(16(15)18(20)22)19(11)7-8-19/h3-6,9,11-12,15-16H,7-8H2,1-2H3	C19H19NO4	ZDTCYZIXGXRFNW-UHFFFAOYSA-N	325.359	COC1=CC(=C(C=C1)N2C(=O)C3C4C=CC(C3C2=O)C45CC5)OC				lincs	LSM-32103;	;formula	C19H19NO4
chebi:85862				phosphatidylcholine (P-36:2)		C44H84NO7P	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC=C[*])OC([*])=O	770.114022		chebi:17810		formula	C44H84NO7P
chebi:122148				1-[[4-(dimethylamino)phenyl]methyl]-1-(2-furanylmethyl)-3-(4-methoxyphenyl)thiourea		CN(C)C1=CC=C(C=C1)CN(CC2=CC=CO2)C(=S)NC3=CC=C(C=C3)OC	IILLRBCLHJABSA-UHFFFAOYSA-N	C22H25N3O2S	395.520	InChI=1S/C22H25N3O2S/c1-24(2)19-10-6-17(7-11-19)15-25(16-21-5-4-14-27-21)22(28)23-18-8-12-20(26-3)13-9-18/h4-14H,15-16H2,1-3H3,(H,23,28)				lincs	LSM-33591;	;formula	C22H25N3O2S
chebi:74962				5'-d[CTGCCTTCAG]-3'		Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)O2)c(=O)[nH]c1=O	2978.96070	5'-d(*cp*tp*gp*cp*cp*tp*tp*cp*ap*g)-3'	WDDNZCXLYHFVHH-UQCZOOBMSA-N	5'-d [CTG(CCTT)CAG]-3'	C96H124N33O60P9	InChI=1S/C96H124N33O60P9/c1-39-22-124(94(141)117-83(39)132)71-17-47(57(176-71)30-163-191(146,147)181-43-13-67(171-52(43)25-130)120-8-4-62(97)109-90(120)137)187-197(158,159)170-34-61-51(21-75(180-61)129-38-108-78-82(129)114-89(103)116-87(78)136)189-198(160,161)166-29-56-44(14-68(175-56)121-9-5-63(98)110-91(121)138)182-192(148,149)164-27-54-45(15-69(173-54)122-10-6-64(99)111-92(122)139)183-193(150,151)167-31-58-49(19-73(177-58)126-24-41(3)85(134)119-96(126)143)186-196(156,157)168-32-59-48(18-72(178-59)125-23-40(2)84(133)118-95(125)142)185-195(154,155)165-28-55-46(16-70(174-55)123-11-7-65(100)112-93(123)140)184-194(152,153)169-33-60-50(20-74(179-60)127-36-106-76-79(101)104-35-105-80(76)127)188-190(144,145)162-26-53-42(131)12-66(172-53)128-37-107-77-81(128)113-88(102)115-86(77)135/h4-11,22-24,35-38,42-61,66-75,130-131H,12-21,25-34H2,1-3H3,(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H2,97,109,137)(H2,98,110,138)(H2,99,111,139)(H2,100,112,140)(H2,101,104,105)(H,117,132,141)(H,118,133,142)(H,119,134,143)(H3,102,113,115,135)(H3,103,114,116,136)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+/m0/s1				pmid	18028946;	;formula	C96H124N33O60P9
chebi:59426				N-\{6-[(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]hexanoyl\}sphingosylphosphocholine		(2S,3R,4E)-2-[(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]-3-hydroxyoctadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate	InChI=1S/C35H63N6O9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-32(42)30(28-49-51(46,47)48-27-26-41(2,3)4)37-33(43)22-19-17-20-25-36-29-23-24-31(40(44)45)35-34(29)38-50-39-35/h18,21,23-24,30,32,40,42,44H,5-17,19-20,22,25-28H2,1-4H3,(H2-,36,37,39,43,46,47)/b21-18+/t30-,32+/m0/s1	FVZFCJBDAOCTMS-PERJAUJZSA-N	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCNc1ccc([NH+](O)[O-])c2nonc12	C35H63N6O9P	6-((N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)hexanoyl)sphingosyl phosphocholine	742.88330	NBD-C6-SM		chebi:35786		beilstein	9684644;	;formula	C35H63N6O9P
chebi:29707				Yersiniabactin		JHYVWAMMAMCUIR-VQNLDRKJSA-N	Yersiniabactin	CC(C)([C@H](O)[C@@H]1CSC(N1)[C@H]1CSC(=N1)c1ccccc1O)C1=N[C@](C)(CS1)C(O)=O	C21H27N3O4S3	InChI=1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22,25-26H,8-10H2,1-3H3,(H,27,28)/t12-,13+,15+,17?,21+/m0/s1	481.656				kegg	C12038;	;formula	C21H27N3O4S3
chebi:88674				PI(18:3(9Z,12Z,15Z)/22:3(10Z,13Z,16Z))		1-alpha-Linolenoyl-2-(10Z,13Z,16Z-docosatrienoyl)-sn-glycero-3-phosphoinositol	Phosphatidylinositol(18:3/22:3)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	C49H83O13P	PIno(18:3w3/22:3w6)	NJVZVFXSLABFSG-YMBWUVAOSA-N	911.151	PI(40:6)	InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,41,44-49,52-56H,3-5,7,9-10,15-16,20,24-40H2,1-2H3,(H,57,58)/b8-6-,13-11-,14-12-,19-17-,22-21-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	PI(18:3n3/22:3n6)	[(2R)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	Phosphatidylinositol(18:3n3/22:3n6)	Phosphatidylinositol(40:6)	PIno(18:3n3/22:3n6)	Phosphatidylinositol(18:3w3/22:3w6)	1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(10Z,13Z,16Z-docosatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(18:3/22:3)	1-a-Linolenoyl-2-(10Z,13Z,16Z-docosatrienoyl)-sn-glycero-3-phosphoinositol	PI(18:3w3/22:3w6)	PI(18:3/22:3)	PIno(40:6)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09865;	;metacyc	Phosphatidylinositols;	;formula	C49H83O13P;	;pmid	20671299
chebi:121526				4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(4-morpholinylsulfonyl)phenyl]benzamide		C1CN(CC2=CC=CC=C21)CC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)S(=O)(=O)N5CCOCC5	C27H29N3O4S	InChI=1S/C27H29N3O4S/c31-27(28-25-9-11-26(12-10-25)35(32,33)30-15-17-34-18-16-30)23-7-5-21(6-8-23)19-29-14-13-22-3-1-2-4-24(22)20-29/h1-12H,13-20H2,(H,28,31)	491.604	WGQPJPGVHXXIAT-UHFFFAOYSA-N				lincs	LSM-32969;	;formula	C27H29N3O4S
chebi:57583				6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate		[O-]C(=O)C1=CC=CC(=O)C1=N	6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate	C7H4NO3	BQEPLNUEGNSUTM-UHFFFAOYSA-M	150.11160	InChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)/p-1		chebi:35974		formula	C7H4NO3
chebi:52773		chebi:22396	chebi:13777	chebi:10253		alpha-D-glucosiduronic acid		193.13150	alpha-D-Glucuronoside	alpha-D-glucuronosides	C6H9O7R	O[C@@H]1[C@@H](O)[C@@H](O[*])O[C@@H]([C@H]1O)C(O)=O		chebi:24302		kegg	C06370;	;formula	C6H9O7R
chebi:69824				ent-13S-hydroxy-16-atisene-3,14-dione		C20H28O3	[H][C@]12C[C@@]3([H])[C@]4(C)CCC(=O)C(C)(C)[C@@]4([H])CC[C@@]3(CC1=C)C(=O)[C@H]2O	InChI=1S/C20H28O3/c1-11-10-20-8-5-13-18(2,3)15(21)6-7-19(13,4)14(20)9-12(11)16(22)17(20)23/h12-14,16,22H,1,5-10H2,2-4H3/t12-,13+,14-,16-,19+,20-/m0/s1	UQKJSKXVMBIKGF-KIINSAQZSA-N	316.43450	(5beta,8alpha,9beta,10alpha,12alpha,13S)-13-Hydroxyatis-16-ene-3,14-dione				pmid	21534540;	;formula	C20H28O3
chebi:58226				L-ribulose 5-phosphate(2-)		L-ribulose 5-phosphate	L-ribulose 5-phosphate dianion	C5H9O8P	FNZLKVNUWIIPSJ-CRCLSJGQSA-L	InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m0/s1	L-erythro-pent-2-ulose 5-phosphate	OCC(=O)[C@@H](O)[C@@H](O)COP([O-])([O-])=O	228.09390	5-O-phosphonato-L-erythro-pent-2-ulose	5-O-phosphonato-L-ribulose				formula	C5H9O8P
chebi:68645				2,4-diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose		2,4-diacetamido-2,4,6-trideoxy-alpha-D-mannose	C[C@H]1O[C@H](O)[C@@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O	InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/t4-,7-,8+,9+,10+/m1/s1	NRXWTRNYICXMBF-UBUKNDCTSA-N	C10H18N2O5	2,4-diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose	246.26030				metacyc	CPD-13165;	;reaxys	8989549;	;formula	C10H18N2O5;	;pmid	18275154
chebi:77345				1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate		1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate	PIP(38:4)	Phosphatidylinositol Phosphate(38:4)	(2R)-1-[(hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	PIP[3'](18:0/20:4(5Z,8Z,11Z,14Z))	PIP(18:0/20:4)	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate	PIP(18:0/20:4omega6)	PIP(18:0/20:4n6)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	1-stearoyl-2-arachidonoyl-phosphatidylinositol 5-phosphate	JUNGBTKNDVCWEU-VQMOLPRYSA-N	Phosphatidylinositol Phosphate(18:0/20:4omega6)	InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11,13,17,19,22,24,28,30,39,42-47,50-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43-,44-,45-,46+,47-/m1/s1	967.10780	C47H84O16P2	Phosphatidylinositol Phosphate(18:0/20:4n6)	Phosphatidylinositol Phosphate(18:0/20:4)		chebi:16500		hmdb	HMDB09956;	;formula	C47H84O16P2
chebi:28728		chebi:9576	chebi:26994		thromboxane B2		C20H34O6	Thromboxane B2	CCCCC[C@H](O)\\C=C\\[C@H]1OC(O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O	XNRNNGPBEPRNAR-JQBLCGNGSA-N	InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1	(5Z,13E,15S)-9alpha,11,15-trihydroxythromboxa-5,13-dien-1-oic acid	TXB2	370.48036		chebi:26996		wikipedia	Thromboxane_B2;	;kegg	C05963;	;hmdb	HMDB03252;	;formula	C20H34O6;	;lipid_maps_instance	LMFA03030002;	;cas	54397-85-2;	;reaxys	1399489;	;pmid	7847191	24786190	24433337
chebi:40157				4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide		[H]OC([H])([H])c1nc([H])c([H])c(n1)N1C([H])([H])C([H])([H])N(C([H])([H])C1([H])[H])S(=O)(=O)N(C([H])([H])[H])C([H])([H])[H]	301.36646	4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide	InChI=1S/C11H19N5O3S/c1-14(2)20(18,19)16-7-5-15(6-8-16)11-3-4-12-10(9-17)13-11/h3-4,17H,5-9H2,1-2H3	4-[2-(HYDROXYMETHYL)PYRIMIDIN-4-YL]-N,N-DIMETHYLPIPERAZINE-1-SULFONAMIDE	XDTHNROWHAAVPJ-UHFFFAOYSA-N	C11H19N5O3S				pdbechem	572;	;formula	C11H19N5O3S
chebi:111313				1-(4-chlorophenyl)-2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]thio]ethanone		360.884	CC1=CC=CC(=C1)C2=NSC(=N2)SCC(=O)C3=CC=C(C=C3)Cl	C17H13ClN2OS2	InChI=1S/C17H13ClN2OS2/c1-11-3-2-4-13(9-11)16-19-17(23-20-16)22-10-15(21)12-5-7-14(18)8-6-12/h2-9H,10H2,1H3	ZKTYTEORWLGWQU-UHFFFAOYSA-N		chebi:76224		lincs	LSM-22769;	;formula	C17H13ClN2OS2
chebi:89158				DG(18:3(6Z,9Z,12Z)/20:1(11Z)/0:0)		DAG(18:3/20:1)	(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (11Z)-icos-11-enoate	DG(18:3n6/20:1n9)	DAG(38:4)	Diacylglycerol(18:3/20:1)	Diacylglycerol	Diglyceride	DG(18:3w6/20:1w9)	IWXDCAQXGQMDAR-JHYVJXQESA-N	InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,25,27,39,42H,3-11,13,15-16,20,22-24,26,28-38H2,1-2H3/b14-12-,19-17-,21-18-,27-25-/t39-/m0/s1	1-gamma-Linolenoyl-2-eicosenoyl-sn-glycerol	Diacylglycerol(38:4)	1-g-Linolenoyl-2-eicosenoyl-sn-glycerol	DG(18:3/20:1)	Diacylglycerol(18:3n6/20:1n9)	Diacylglycerol(18:3w6/20:1w9)	DAG(18:3w6/20:1w9)	645.009	DG(38:4)	C41H72O5	DAG(18:3n6/20:1n9)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])O		chebi:18035		hmdb	HMDB07282;	;pmid	20671299;	;formula	C41H72O5
chebi:105621				3-[5-(4-bromophenyl)-2-furanyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-2-propenamide		C24H18BrN3O2	C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C(=CC3=CC=C(O3)C4=CC=C(C=C4)Br)C#N	BUZCWELQCJCKPT-UHFFFAOYSA-N	InChI=1S/C24H18BrN3O2/c25-19-7-5-16(6-8-19)23-10-9-20(30-23)13-18(14-26)24(29)27-12-11-17-15-28-22-4-2-1-3-21(17)22/h1-10,13,15,28H,11-12H2,(H,27,29)	460.323				lincs	LSM-16984;	;formula	C24H18BrN3O2
chebi:84373				chitotriose		[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)N)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H](C(O[C@@H]3CO)O)N)O)N)O	C18H35N3O13	2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-D-glucopyranose	RQFQJYYMBWVMQG-NLJWRWSBSA-N	InChI=1S/C18H35N3O13/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17/h4-18,22-29H,1-3,19-21H2/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16?,17+,18+/m1/s1	501.484				hmdb	HMDB06578;	;reaxys	5486835;	;formula	C18H35N3O13;	;pmid	25450539	25209582	25128219
chebi:102353				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		C21H25N3O6S	JZVGIVMTJSWJDH-UKHYVGRKSA-N	447.507	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=N4	InChI=1S/C21H25N3O6S/c1-31(27,28)24-13-5-6-18-16(8-13)17-9-15(29-19(12-25)21(17)30-18)10-20(26)23-11-14-4-2-3-7-22-14/h2-8,15,17,19,21,24-25H,9-12H2,1H3,(H,23,26)/t15-,17+,19-,21-/m1/s1		chebi:35358		lincs	LSM-13705;	;formula	C21H25N3O6S
chebi:96918				3-(2,4-dimethoxyphenyl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		InChI=1S/C25H38N6O6/c1-17-12-31(18(2)15-32)24(33)7-6-10-30-13-19(27-28-30)16-37-23(17)14-29(3)25(34)26-21-9-8-20(35-4)11-22(21)36-5/h8-9,11,13,17-18,23,32H,6-7,10,12,14-16H2,1-5H3,(H,26,34)/t17-,18+,23-/m0/s1	518.607	DZDKJIRUSJXCKT-IXFSTUDKSA-N	C25H38N6O6	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-8297;	;formula	C25H38N6O6
chebi:90022				Norepinephrine sulfate		{4-[(1R)-2-amino-1-hydroxyethyl]-2-hydroxyphenyl}oxidanesulfonic acid	Norepinephrine-O-sulfate	Norepinephrine-3-O-sulphate	Norepinephrine-O-sulphate	Noradrenaline sulfate	Noradrenaline sulphate	InChI=1S/C8H11NO6S/c9-4-7(11)5-1-2-8(6(10)3-5)15-16(12,13)14/h1-3,7,10-11H,4,9H2,(H,12,13,14)/t7-/m0/s1	Norepinephrine-3-O-sulfate	Noradrenaline sulfoconjugate	C8H11NO6S	249.242	S(OC1=C(O)C=C([C@@H](O)CN)C=C1)(O)(=O)=O	CVJMZWLHUCMEKO-ZETCQYMHSA-N		chebi:33567		cas	77469-51-3;	;hmdb	HMDB02062;	;pmid	7968241	12020748	8330610	12649306	8627312;	;formula	C8H11NO6S
chebi:106166				LSM-17527		502.625	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)CC3=CC=C(C=C3)C(=O)O)C)[C@H](C)CO	C26H34N2O6S	HCERARMSZYIAOP-GLDPYIMESA-N	InChI=1S/C26H34N2O6S/c1-5-6-20-9-12-25-23(13-20)34-24(18(2)14-28(19(3)17-29)35(25,32)33)16-27(4)15-21-7-10-22(11-8-21)26(30)31/h5-13,18-19,24,29H,14-17H2,1-4H3,(H,30,31)/t18-,19+,24-/m0/s1		chebi:22723		lincs	LSM-17527;	;formula	C26H34N2O6S
chebi:65437				arisugacin C		(4aS,6aR,12aR,12bR)-4a-hydroxy-9-(4-methoxyphenyl)-4,4,6a,12b-tetramethyl-1,4a,5,6,6a,12,12a,12b-octahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,11(4H)-dione	C27H32O6	[H][C@]12Cc3c(O[C@]1(C)CC[C@@]1(O)C(C)(C)C(=O)CC[C@]21C)cc(oc3=O)-c1ccc(OC)cc1	452.53940	XKDGQMPLQPRTCS-HHPVDLARSA-N	InChI=1S/C27H32O6/c1-24(2)22(28)10-11-25(3)21-14-18-20(33-26(21,4)12-13-27(24,25)30)15-19(32-23(18)29)16-6-8-17(31-5)9-7-16/h6-9,15,21,30H,10-14H2,1-5H3/t21-,25-,26-,27-/m1/s1		chebi:3992	chebi:18946	chebi:35618	chebi:26878		pmid	10724008;	;formula	C27H32O6;	;reaxys	8521391
chebi:92601				(3S)-3-cyclopentyl-4-oxo-3-phenyldiazetidine-1,2-dicarboxylic acid dimethyl ester		ZRHWCAFAIHTQKD-QGZVFWFLSA-N	COC(=O)N1C(=O)[C@](N1C(=O)OC)(C2CCCC2)C3=CC=CC=C3	C17H20N2O5	332.352	InChI=1S/C17H20N2O5/c1-23-15(21)18-14(20)17(13-10-6-7-11-13,19(18)16(22)24-2)12-8-4-3-5-9-12/h3-5,8-9,13H,6-7,10-11H2,1-2H3/t17-/m1/s1				lincs	LSM-2752;	;formula	C17H20N2O5
chebi:101653				LSM-13016		XMUOPSKEXGVNOG-MMTHZHQFSA-N	COCC(=O)N1[C@H]2CN3C(=CC=C(C3=O)C=CC4=CC=CC=C4)[C@@H]1[C@@H]([C@H]2CO)C(=O)N5CCOCC5	InChI=1S/C27H31N3O6/c1-35-17-23(32)30-22-15-29-21(10-9-19(26(29)33)8-7-18-5-3-2-4-6-18)25(30)24(20(22)16-31)27(34)28-11-13-36-14-12-28/h2-10,20,22,24-25,31H,11-17H2,1H3/t20-,22-,24+,25+/m0/s1	C27H31N3O6	493.553		chebi:46770		lincs	LSM-13016;	;formula	C27H31N3O6
chebi:36121				flavylium		2-phenylchromenylium	c1ccc(cc1)-c1ccc2ccccc2[o+]1	C15H11O	flavylium	InChI=1S/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+1	207.24724	NWKFECICNXDNOQ-UHFFFAOYSA-N				wikipedia	Flavylium#Flavylium_ion;	;cas	11029-12-2;	;kegg	C15549;	;formula	C15H11O;	;beilstein	1426787;	;reaxys	1426787
chebi:62518				alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->3)-D-GalNAc-ol		CC(=O)N[C@@H](CO)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O)[C@@H](O)[C@H](O)CO	588.55680	alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->3)-D-GalNAc-OH	alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->3)-D-GalNAc-OH	InChI=1S/C22H40N2O16/c1-7(29)23-9(3-25)19(14(32)10(31)4-26)39-22-18(36)20(16(34)12(6-28)38-22)40-21-13(24-8(2)30)17(35)15(33)11(5-27)37-21/h9-22,25-28,31-36H,3-6H2,1-2H3,(H,23,29)(H,24,30)/t9-,10+,11+,12+,13+,14-,15-,16-,17+,18+,19+,20-,21+,22-/m0/s1	alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->3)-D-GalNAc-ol	C22H40N2O16	GalNAc(alpha1->3)Gal-(beta1->3)GalNAcOH	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactitol	BGMVEFVQHYRGTF-DHOLGAKPSA-N	N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminitol				pmid	6172274;	;formula	C22H40N2O16
chebi:31963				Paramethasone acetate		HYRKAAMZBDSJFJ-LFDBJOOHSA-N	InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1	C24H31FO6	Paramethasone acetate	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O	434.499				cas	1597-82-6;	;kegg	C12656	D01229;	;formula	C24H31FO6
chebi:84783				beta-D-galactosyl-(1<->1')-N-hexadecanoylsphinganine		N-[(2S,3R)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadecan-2-yl]hexadecanamide	N-(hexadecanoyl)-1-beta-galactosyl-sphinganine	GalCer(d18:0/16:0)	beta-D-galactosyl-(1<->1')-N-palmitoylsphinganine	BLGKYYVFGMKTEZ-VEZWYSRTSA-N	702.05720	InChI=1S/C40H79NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,37-40,42-43,45-47H,3-32H2,1-2H3,(H,41,44)/t33-,34+,35+,37-,38-,39+,40+/m0/s1	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC	C40H79NO8		chebi:82920		formula	C40H79NO8;	;lipid_maps_instance	LMSP0501AC11
chebi:75409				Ins-1-P-6-Man-1-2-Ins-1-P-Cer D(2-)		Inositol-P-mannose-inositol-P-ceramide D(2-)	O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)C(O)[*]	C24H41NO26P2R2	M(IP)2C-D(2-)		chebi:74997		formula	C24H41NO26P2R2
chebi:126527				cyclobutyl-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		481.535	C27H29F2N3O3	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)C(=O)C5CCC5)CC6=C(C=CC(=C6)F)F)CO	KWQYOPXXHRJLFX-HSZRJFAPSA-N	InChI=1S/C27H29F2N3O3/c1-35-19-6-7-20-22(10-19)30-25-23(12-33)31(11-17-9-18(28)5-8-21(17)29)13-27(24(20)25)14-32(15-27)26(34)16-3-2-4-16/h5-10,16,23,30,33H,2-4,11-15H2,1H3/t23-/m1/s1				lincs	LSM-38091;	;formula	C27H29F2N3O3
chebi:48557				levomedetomidine hydrochloride		4-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride	C13H17ClN2	Cl.C[C@@H](c1c[nH]cn1)c1cccc(C)c1C	InChI=1S/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H/t11-;/m1./s1	C13H16N2.HCl	VPNGEIHDPSLNMU-RFVHGSKJSA-N	236.74026		chebi:48556		beilstein	8441403;	;formula	C13H16N2.HCl	C13H17ClN2
chebi:94658				2-amino-5-[(4-hydroxyphenyl)methylidene]-4-thiazolone		C10H8N2O2S	220.249	YBHQCJILTOVLHD-UHFFFAOYSA-N	C1=CC(=CC=C1C=C2C(=O)N=C(S2)N)O	InChI=1S/C10H8N2O2S/c11-10-12-9(14)8(15-10)5-6-1-3-7(13)4-2-6/h1-5,13H,(H2,11,12,14)				lincs	LSM-5660;	;formula	C10H8N2O2S
chebi:127951				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		InChI=1S/C35H38N4O4/c1-24-20-39(25(2)23-40)35(42)31-19-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)43-33(24)22-38(3)21-26-9-11-28(12-10-26)27-7-5-4-6-8-27/h4-19,24-25,33,40H,20-23H2,1-3H3,(H,37,41)/t24-,25-,33-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO	C35H38N4O4	578.702	HPXQJKADXJMKNX-WTBTXGFSSA-N				lincs	LSM-39507;	;formula	C35H38N4O4
chebi:106358				N-[[(4R,5R)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		594.653	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@H](C)CO	JDSMWWFCTGPOGF-RLCGNTSFSA-N	C31H31FN2O7S	InChI=1S/C31H31FN2O7S/c1-20-16-34(21(2)18-35)42(37,38)30-13-9-22(8-10-23-6-4-5-7-25(23)32)14-28(30)41-29(20)17-33(3)31(36)24-11-12-26-27(15-24)40-19-39-26/h4-7,9,11-15,20-21,29,35H,16-19H2,1-3H3/t20-,21-,29+/m1/s1				lincs	LSM-17718;	;formula	C31H31FN2O7S
chebi:106678				N-[(5S,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	497.584	InChI=1S/C27H35N3O6/c1-18-14-30(25(31)17-34-4)19(2)16-36-23-13-21(28-26(32)20-9-7-6-8-10-20)11-12-22(23)27(33)29(3)15-24(18)35-5/h6-13,18-19,24H,14-17H2,1-5H3,(H,28,32)/t18-,19-,24-/m1/s1	RXTVBUOGJRMDEF-KHCICDEESA-N	C27H35N3O6		chebi:24995		lincs	LSM-18036;	;formula	C27H35N3O6
chebi:34602				CP 339818		C21H24N2	InChI=1S/C21H24N2/c1-2-3-9-15-22-20-14-16-23(17-18-10-5-4-6-11-18)21-13-8-7-12-19(20)21/h4-8,10-14,16H,2-3,9,15,17H2,1H3/b22-20-	CCCCC\\N=c1\\ccn(Cc2ccccc2)c2ccccc12	MMGAVKCAGQCFHS-XDOYNYLZSA-N	304.429	CP 339818				kegg	C13847;	;formula	C21H24N2
chebi:88710				PC(22:2(13Z,16Z)/16:1(9Z))		PC(22:2n6/16:1n7)	C([C@@](COC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	1-Docosadienoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	PC(22:2/16:1)	(2-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(22:2/16:1)	Phosphatidylcholine(38:3)	PC aa C38:3	Lecithin	PC(22:2w6/16:1w7)	Phosphatidylcholine(22:2w6/16:1w7)	812.152	InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h14,16-17,19-21,44H,6-13,15,18,22-43H2,1-5H3/b16-14-,19-17-,21-20-/t44-/m1/s1	GPCho(22:2n6/16:1n7)	Phosphatidylcholine(22:2n6/16:1n7)	GPCho(22:2w6/16:1w7)	GEAKOUDHDIZJPQ-UTIGHQPQSA-N	GPCho(38:3)	GPCho(22:2/16:1)	PC(38:3)	C46H86NO8P		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08594;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H86NO8P;	;pmid	24023812
chebi:74295				6-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]-4-hydroxy-pyran-2-one		276.24150	Cc1cc(O)cc(O)c1C(=O)Cc1cc(O)cc(=O)o1	C14H12O6	6-[2-(2,4-dihydroxy-6-methylphenyl)-2-oxoethyl]-4-hydroxy-2H-pyran-2-one	InChI=1S/C14H12O6/c1-7-2-8(15)4-11(17)14(7)12(18)6-10-3-9(16)5-13(19)20-10/h2-5,15-17H,6H2,1H3	JIBVOQAUTOPGPH-UHFFFAOYSA-N		chebi:75885		reaxys	23144242;	;formula	C14H12O6
chebi:58392				alpha-D-glucose 1,6-bisphosphate(4-)		RWHOZGRAXYWRNX-VFUOTHLCSA-J	alpha-D-glucose 1,6-bisphosphate	O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H](OP([O-])([O-])=O)[C@@H]1O	336.08390	InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-4/t2-,3-,4+,5-,6-/m1/s1	C6H10O12P2	1,6-di-O-phosphonato-alpha-D-glucopyranose	alpha-D-glucose 1,6-bisphosphate tetraanion	alpha-D-glucopyranose 1,6-bis(phosphate)				reaxys	19230867;	;formula	C6H10O12P2;	;metacyc	ALPHA-GLUCOSE-16-BISPHOSPHATE
chebi:127200				[(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-cyclopropylmethanone		CZCWAHPUBYSOTP-QFIPXVFZSA-N	InChI=1S/C26H28ClN3O3/c1-33-18-8-9-19-21(10-18)28-24-22(12-31)29(11-17-4-2-3-5-20(17)27)13-26(23(19)24)14-30(15-26)25(32)16-6-7-16/h2-5,8-10,16,22,28,31H,6-7,11-15H2,1H3/t22-/m0/s1	465.973	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)C(=O)C5CC5)CC6=CC=CC=C6Cl)CO	C26H28ClN3O3				lincs	LSM-38760;	;formula	C26H28ClN3O3
chebi:99399				2-[(1S,3R,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C21H28N2O6	COC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCC4	InChI=1S/C21H28N2O6/c1-27-19(25)10-14-9-16-15-8-13(23-21(26)22-12-4-2-3-5-12)6-7-17(15)29-20(16)18(11-24)28-14/h6-8,12,14,16,18,20,24H,2-5,9-11H2,1H3,(H2,22,23,26)/t14-,16+,18+,20-/m1/s1	404.458	KXSIODNMTPRENB-VKSDOSABSA-N				lincs	LSM-10778;	;formula	C21H28N2O6
chebi:90989				CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonate(2-)		571.384	InChI=1S/C18H28N3O16P/c19-9-1-2-21(17(31)20-9)15-13(28)12(27)8(35-15)5-34-38(32,33)37-18(16(29)30)3-6(23)10(25)14(36-18)11(26)7(24)4-22/h1-2,6-8,10-15,22-28H,3-5H2,(H,29,30)(H,32,33)(H2,19,20,31)/p-2/t6-,7+,8+,10+,11+,12+,13+,14+,15+,18+/m0/s1	CMP-beta-3-deoxy-D-glycero-D-galacto-nononate	C18H26N3O16P	C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@]3(C[C@H](O)[C@@H](O)[C@@](O3)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])(=O)[O-])[C@H]([C@H]2O)O)=O)N	CMP-3-deoxy-D-glycero-beta-D-galacto-nononate(2-)	CMP-KDN(2-)	CMP-deaminoneuraminate	SFLGTPJBQWRIMH-ZBOJUINDSA-L				pmid	18804026;	;metacyc	CPD-10737;	;formula	C18H26N3O16P;	;reaxys	8180555
chebi:66623				neurolenin D		380.43210	QPYBAPKWMFWJOS-HVACLVPVSA-N	[H][C@@]12C[C@@H](C)\\C=C/C(=O)[C@@](C)(O)[C@H](O)[C@@H](OC(=O)CC(C)C)[C@@]1([H])C(=C)C(=O)O2	C20H28O7	(3aS,4S,5R,6S,8Z,10R,11aR)-5,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,6,7,10,11,11a-decahydrocyclodeca[b]furan-4-yl 3-methylbutanoate	InChI=1S/C20H28O7/c1-10(2)8-15(22)27-17-16-12(4)19(24)26-13(16)9-11(3)6-7-14(21)20(5,25)18(17)23/h6-7,10-11,13,16-18,23,25H,4,8-9H2,1-3,5H3/b7-6-/t11-,13+,16-,17-,18+,20+/m0/s1		chebi:73011	chebi:35748	chebi:51689		reaxys	7315404;	;formula	C20H28O7;	;pmid	10479310	12116880
chebi:100865				N-[(4R,7S,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		483.601	InChI=1S/C27H37N3O5/c1-18-14-30(15-21-9-7-8-10-24(21)33-5)19(2)17-35-25-12-11-22(28-20(3)31)13-23(25)27(32)29(4)16-26(18)34-6/h7-13,18-19,26H,14-17H2,1-6H3,(H,28,31)/t18-,19+,26+/m0/s1	C27H37N3O5	ZMJDYVBEASXUEV-GNBJCERTSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3OC		chebi:24995		lincs	LSM-12239;	;formula	C27H37N3O5
chebi:68957				klymollin G		750.99860	C42H70O11	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@](C)(OC(C)=O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]11CO1	CRUQATXTOIHPSF-FCGGQWSASA-N	InChI=1S/C42H70O11/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(46)52-32-23-24-41(8,53-30(6)45)38-35-34(27(2)3)37(49-28(4)43)39(50-29(5)44)42(26-48-42)36(35)31(51-38)25-40(32,7)47/h27,31-32,34-39,47H,9-26H2,1-8H3/t31-,32+,34-,35-,36-,37+,38-,39+,40+,41-,42-/m1/s1	rel-(1S,2S,3S,4R,4aR,5R,6R,9S,10S,12R,12aS)-2,3,6-tris(acetyloxy)-10-hydroxy-6,10-dimethyl-4-(propan-2-yl)dodecahydro-2H-spiro[5,12-epoxybenzo[10]annulene-1,2'-oxiran]-9-yl hexadecanoate		chebi:32955	chebi:47622		pmid	22004052;	;formula	C42H70O11;	;reaxys	22123648
chebi:116575				2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]thio]-N-(2-furanylmethyl)acetamide		C1=CC=C(C(=C1)NC2=NN=C(S2)SCC(=O)NCC3=CC=CO3)F	364.420	C15H13FN4O2S2	BIOYSHGCYYKKQU-UHFFFAOYSA-N	InChI=1S/C15H13FN4O2S2/c16-11-5-1-2-6-12(11)18-14-19-20-15(24-14)23-9-13(21)17-8-10-4-3-7-22-10/h1-7H,8-9H2,(H,17,21)(H,18,19)		chebi:35683		lincs	LSM-28030;	;formula	C15H13FN4O2S2
chebi:123643				1-[[(2S,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C25H33FN4O4	InChI=1S/C25H33FN4O4/c1-16-13-30(17(2)15-31)24(32)21-12-20(28(3)4)10-11-22(21)34-23(16)14-29(5)25(33)27-19-8-6-18(26)7-9-19/h6-12,16-17,23,31H,13-15H2,1-5H3,(H,27,33)/t16-,17+,23-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO	472.553	FXKMHYTYNRWQSP-SAHWJRBASA-N				lincs	LSM-35085;	;formula	C25H33FN4O4
chebi:13139				Lys-tRNA(Pyl)		Lys-tRNA(Pyl)		chebi:2651		
chebi:93933				4-tert-butyl-N-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]benzamide		C23H30N2O3S	SQGLDIRNJCBEHS-UHFFFAOYSA-N	CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(C)(C)C	InChI=1S/C23H30N2O3S/c1-17-13-15-25(16-14-17)29(27,28)21-11-9-20(10-12-21)24-22(26)18-5-7-19(8-6-18)23(2,3)4/h5-12,17H,13-16H2,1-4H3,(H,24,26)	414.563		chebi:22702		lincs	LSM-4512;	;formula	C23H30N2O3S
chebi:127138				(1S)-1'-[(2,5-difluorophenyl)methyl]-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		InChI=1S/C31H31F3N4O3/c1-41-23-7-8-24-26(15-23)36-29-27(17-39)38(30(40)35-22-5-2-20(32)3-6-22)18-31(28(24)29)10-12-37(13-11-31)16-19-14-21(33)4-9-25(19)34/h2-9,14-15,27,36,39H,10-13,16-18H2,1H3,(H,35,40)/t27-/m1/s1	C31H31F3N4O3	564.599	KPWSMMMLCLZZAJ-HHHXNRCGSA-N	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)CC5=C(C=CC(=C5)F)F)C(=O)NC6=CC=C(C=C6)F)CO				lincs	LSM-38700;	;formula	C31H31F3N4O3
chebi:18254		chebi:8844	chebi:13014	chebi:26560	chebi:13685	chebi:13015	chebi:21085	chebi:4240		ribonucleoside		Ribonucleoside	OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O	a ribonucleoside	C5H9O4R	ribonucleosides		chebi:33838		kegg	C00911;	;formula	C5H9O4R
chebi:96174				(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-2-[[methyl(5-pyrimidinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		KVTAKNNJYPDOHV-YYDVJCTNSA-N	C25H33N5O3	451.562	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)C)O[C@H]1CN(C)CC3=CN=CN=C3)[C@H](C)CO	InChI=1S/C25H33N5O3/c1-17(2)6-7-20-8-22-24(28-11-20)33-23(14-29(5)13-21-9-26-16-27-10-21)18(3)12-30(25(22)32)19(4)15-31/h8-11,16-19,23,31H,12-15H2,1-5H3/t18-,19+,23-/m0/s1		chebi:35618		lincs	LSM-7553;	;formula	C25H33N5O3
chebi:73682				L-threonylcarbamoyladenylate(2-)		TC-AMP	C[C@@H](O)[C@H](NC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C([O-])=O	5'-O-[({[(1S,2R)-1-carboxylato-2-hydroxypropyl]carbamoyl}oxy)phosphinato]adenosine	GHLUPQUHEIJRCU-DWVDDHQFSA-L	C15H19N6O11P	490.31870	L-threonylcarbamoyl-AMP	InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)20-15(27)32-33(28,29)30-2-6-9(23)10(24)13(31-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,13,22-24H,2H2,1H3,(H,20,27)(H,25,26)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,7+,9-,10-,13-/m1/s1	L-threonylcarbamoyladenylate		chebi:33558		pmid	23072323;	;formula	C15H19N6O11P
chebi:100494				2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide		C22H27N3O6S	SKMIIEGWSYGYOW-TYPHKJRUSA-N	461.533	InChI=1S/C22H27N3O6S/c1-30-17-2-5-19(6-3-17)32(28,29)25-20-7-4-18(31-21(20)15-26)14-22(27)24-13-10-16-8-11-23-12-9-16/h2-9,11-12,18,20-21,25-26H,10,13-15H2,1H3,(H,24,27)/t18-,20+,21-/m0/s1	COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCCC3=CC=NC=C3		chebi:35358		lincs	LSM-11868;	;formula	C22H27N3O6S
chebi:104940				5-(4-methylphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole		320.432	InChI=1S/C15H16N2O2S2/c1-11-5-7-12(8-6-11)13-10-14(15-4-3-9-20-15)17(16-13)21(2,18)19/h3-9,14H,10H2,1-2H3	C15H16N2O2S2	IOUORVYECQCYHG-UHFFFAOYSA-N	CC1=CC=C(C=C1)C2=NN(C(C2)C3=CC=CS3)S(=O)(=O)C				lincs	LSM-16303;	;formula	C15H16N2O2S2
chebi:123396				N-[4-chloro-2-[(2-ethoxyanilino)-oxomethyl]phenyl]-2-furancarboxamide		CCOC1=CC=CC=C1NC(=O)C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=CO3	InChI=1S/C20H17ClN2O4/c1-2-26-17-7-4-3-6-16(17)23-19(24)14-12-13(21)9-10-15(14)22-20(25)18-8-5-11-27-18/h3-12H,2H2,1H3,(H,22,25)(H,23,24)	384.814	SKCLVNTZOWQSMK-UHFFFAOYSA-N	C20H17ClN2O4		chebi:22702		lincs	LSM-34838;	;formula	C20H17ClN2O4
chebi:126769				[(3aS,4R,9bS)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-yl)methanone		458.507	SUWKGMTXPINBOT-NHZRIVAWSA-N	C27H26N2O5	COC1=CC=CC=C1C2=CC3=C(C=C2)N[C@H]([C@H]4[C@@H]3N(CC4)C(=O)C5=CC6=C(C=C5)OCO6)CO	InChI=1S/C27H26N2O5/c1-32-23-5-3-2-4-18(23)16-6-8-21-20(12-16)26-19(22(14-30)28-21)10-11-29(26)27(31)17-7-9-24-25(13-17)34-15-33-24/h2-9,12-13,19,22,26,28,30H,10-11,14-15H2,1H3/t19-,22-,26-/m0/s1				lincs	LSM-38332;	;formula	C27H26N2O5
chebi:52069				3,5-dihydroxybiphenyl		Oc1cc(O)cc(c1)-c1ccccc1	C12H10O2	InChI=1S/C12H10O2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8,13-14H	biphenyl-3,5-diol	UAVUNEWOYVVSEF-UHFFFAOYSA-N	186.20660				beilstein	1867112;	;formula	C12H10O2
chebi:72844				15-oxoEDE		InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+	QZCMHXPXGACWLJ-QWAPPMFBSA-N	15-oxo-11Z,13E-eicosadienoic acid	C20H34O3	15-KEDE	(11Z,13E)-15-oxoicosa-11,13-dienoic acid	CCCCCC(=O)\\C=C\\C=C/CCCCCCCCCC(O)=O	322.48220	15-keto-11Z,13E-eicosadienoic acid		chebi:72846	chebi:51689		formula	C20H34O3;	;lipid_maps_instance	LMFA01060073
chebi:97672				N-[(2S,3S,6R)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide		InChI=1S/C20H26N4O5S/c25-13-19-17(24-20(26)18-12-21-10-11-22-18)7-6-16(29-19)8-9-23-30(27,28)14-15-4-2-1-3-5-15/h1-5,10-12,16-17,19,23,25H,6-9,13-14H2,(H,24,26)/t16-,17+,19-/m1/s1	434.511	C20H26N4O5S	C1C[C@@H]([C@H](O[C@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=NC=CN=C3	JKKDNXFJBMMQFP-ZIFCJYIRSA-N				lincs	LSM-9051;	;formula	C20H26N4O5S
chebi:38747				taxifolin		304.25160	InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H	OC1C(Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1	C15H12O7	rel-(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one	CXQWRCVTCMQVQX-UHFFFAOYSA-N		chebi:48039	chebi:48024	chebi:38745		beilstein	9812168;	;formula	C15H12O7
chebi:80566				Isophosphamide mustard		BKCJZNIZRWYHBN-UHFFFAOYSA-N	221.02200	OP(=O)(NCCCl)NCCCl	C4H11Cl2N2O2P	InChI=1S/C4H11Cl2N2O2P/c5-1-3-7-11(9,10)8-4-2-6/h1-4H2,(H3,7,8,9,10)				cas	31645-39-3;	;kegg	D09364	C16559;	;formula	C4H11Cl2N2O2P
chebi:127973				[(1R)-1'-ethylsulfonyl-7-methoxy-2-(3-methoxyphenyl)sulfonyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		535.636	InChI=1S/C24H29N3O7S2/c1-4-35(29,30)26-13-24(14-26)15-27(36(31,32)18-7-5-6-16(10-18)33-2)21(12-28)23-22(24)19-9-8-17(34-3)11-20(19)25-23/h5-11,21,25,28H,4,12-15H2,1-3H3/t21-/m0/s1	SLWSIWLTTNIUPG-NRFANRHFSA-N	C24H29N3O7S2	CCS(=O)(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)S(=O)(=O)C5=CC=CC(=C5)OC				lincs	LSM-39529;	;formula	C24H29N3O7S2
chebi:50228				azomethine		azomethines		chebi:33272		
chebi:118330				N-[(3,4-dichlorophenyl)methyl]-2-[(2R,3R,6R)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		CC1=C(C(=NO1)C)NC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	InChI=1S/C21H24Cl2N4O5/c1-11-20(12(2)32-27-11)26-21(30)25-17-6-4-14(31-18(17)10-28)8-19(29)24-9-13-3-5-15(22)16(23)7-13/h3-7,14,17-18,28H,8-10H2,1-2H3,(H,24,29)(H2,25,26,30)/t14-,17+,18-/m0/s1	HMAQNEDPCLDOSX-QGTPRVQTSA-N	483.346	C21H24Cl2N4O5		chebi:23697		lincs	LSM-29779;	;formula	C21H24Cl2N4O5
chebi:105971				4-[2-[1-(4-methoxyphenyl)sulfonyl-2-benzimidazolyl]ethyl]morpholine		NIQAWBHCACMOSZ-UHFFFAOYSA-N	401.481	COC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3N=C2CCN4CCOCC4	InChI=1S/C20H23N3O4S/c1-26-16-6-8-17(9-7-16)28(24,25)23-19-5-3-2-4-18(19)21-20(23)10-11-22-12-14-27-15-13-22/h2-9H,10-15H2,1H3	C20H23N3O4S		chebi:35358		lincs	LSM-17332;	;formula	C20H23N3O4S
chebi:58552				N(2')-acetylgentamycin C1a(4+)		C21H45N5O8	InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/p+4/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1	495.61070	RLGSXXMFPPOROB-JOYMZIHVSA-R	C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2NC(C)=O)[C@@H]1O	N(2')-acetylgentamicin C1a	(1R,2S,3S,4R,6S)-4,6-diammonio-3-[3-deoxy-4-C-methyl-3-(methylammonio)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2-acetamido-6-ammmonio-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside				formula	C21H45N5O8
chebi:4459				Deutzioside pentaacetate		Deutzioside pentaacetate	556.514	CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C)[C@H]3[C@H](OC(C)=O)[C@@H]4O[C@@H]4[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	InChI=1S/C25H32O14/c1-9-7-32-24(17-16(9)19(34-12(4)28)22-20(17)38-22)39-25-23(36-14(6)30)21(35-13(5)29)18(33-11(3)27)15(37-25)8-31-10(2)26/h7,15-25H,8H2,1-6H3/t15-,16-,17+,18-,19+,20-,21+,22+,23-,24+,25+/m1/s1	C25H32O14	CZTGVICQDJFDKK-OIQLKJBESA-N				kegg	C11669;	;formula	C25H32O14
chebi:89342				PG(18:3(6Z,9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))		819.057	Phosphatidylglycerol(18:3n6/22:5n3)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	GPG(18:3w6/22:5w3)	PG(18:3/22:5)	Phosphatidylglycerol(18:3w6/22:5w3)	Phosphatidylglycerol(18:3/22:5)	GPG(18:3n6/22:5n3)	InChI=1S/C46H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26-29,43-44,47-48H,3-4,6,8-10,15-16,20,24-25,30-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-/t43-,44+/m0/s1	Phosphatidylglycerol(40:8)	PG(18:3n6/22:5n3)	C46H75O10P	LZKNNXNSADUVEW-CIPNFRRBSA-N	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid	PG(18:3w6/22:5w3)	GPG(18:3/22:5)	1-gamma-Linolenoyl-2-docosapentaenoyl-sn-glycero-3-phosphoglycerol	PG(40:8)	GPG(40:8)	1-g-Linolenoyl-2-docosapentaenoyl-sn-glycero-3-phosphoglycerol		chebi:17517		hmdb	HMDB10673;	;pmid	20671299;	;formula	C46H75O10P
chebi:68953				klymollin C		InChI=1S/C26H38O9/c1-12(2)19-20-21(26(11-31-26)24(33-15(5)28)22(19)32-14(4)27)18-10-13(3)17(30)8-9-25(7,23(20)34-18)35-16(6)29/h12,17-24,30H,3,8-11H2,1-2,4-7H3/t17-,18+,19+,20+,21+,22-,23+,24-,25+,26+/m0/s1	CC(C)[C@@H]1C2[C@H]3O[C@H](CC(=C)[C@@H](O)CC[C@@]3(C)OC(C)=O)[C@H]2[C@]2(CO2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	IJXBJCLCYUSOPN-YRLDIHFHSA-N	C26H38O9	rel-(1S,2S,3S,4R,4aR,5R,6R,9S,12R,12aS)-9-hydroxy-6-methyl-10-methylidene-4-(propan-2-yl)dodecahydro-2H-spiro[5,12-epoxybenzo[10]annulene-1,2'-oxirane]-2,3,6-triyl triacetate	494.57450		chebi:32955	chebi:47622		pmid	22004052;	;formula	C26H38O9;	;reaxys	22123640
chebi:36392				thiomorpholine		1,4-thiazane	thiamorpholine	tetrahydro-1,4-thiazine	thiazolidinane	thiomorpholine	C4H9NS	103.18700	parathiazan	1-thia-4-azacyclohexane	C1CSCCN1	1,4-Thiazan	InChI=1S/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2	BRNULMACUQOKMR-UHFFFAOYSA-N				wikipedia	Thiomorpholine;	;cas	123-90-0;	;formula	C4H9NS;	;gmelin	362726;	;beilstein	102550;	;pmid	19004342;	;reaxys	102550
chebi:67225				2'-deamino-2'-hydroxy-6'-dehydroparomamine		322.31170	InChI=1S/C12H22N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h2-12,16-20H,1,13-14H2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1	NINNJPOSRPHVPI-JCLMPDJQSA-N	(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl alpha-D-gluco-hexodialdo-1,5-pyranoside	C12H22N2O8	N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O		chebi:17478		pmid	21983602;	;formula	C12H22N2O8;	;metacyc	CPD-14156
chebi:125602				LSM-37146		CC1([C@@H]2C[C@]34CCCN3C(=O)[C@@]2(C=C5C1=[N+](C6=CC7=NC=CN=C7C=C65)[O-])NC4=O)C	InChI=1S/C23H21N5O3/c1-21(2)17-11-22-4-3-7-27(22)20(30)23(17,26-19(22)29)10-13-12-8-14-15(25-6-5-24-14)9-16(12)28(31)18(13)21/h5-6,8-10,17H,3-4,7,11H2,1-2H3,(H,26,29)/t17-,22-,23-/m0/s1	415.445	C23H21N5O3	UFNNJOBJZWLTSB-RTFZILSDSA-N				lincs	LSM-37146;	;formula	C23H21N5O3
chebi:18961				1-(3-aminopropyl)pyrrolinium		NCCC[N+]1=CCCC1	IWGWVCORJJKREY-UHFFFAOYSA-N	127.20748	InChI=1S/C7H15N2/c8-4-3-7-9-5-1-2-6-9/h5H,1-4,6-8H2/q+1	1-(3-aminopropyl)-3,4-dihydro-2H-pyrrolium	C7H15N2				formula	C7H15N2
chebi:4344				debromoaplysiatoxin		17-debromoaplysiatoxin	(1S,3R,4S,9R,13S,14R)-13-hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1(1,5)]octadecane-7,11-dione	InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18-,19+,20-,21+,24-,25+,26?,29+,31-,32-/m0/s1	REAZZDPREXHWNV-BUNNSNHRSA-N	592.719	C32H48O10	[C@@]123O[C@]([C@H](C)CC1(C)C)(CC(O[C@@]([C@@H](C)O)(CC(OC(C2)[C@H](C)[C@](O3)([C@H](CC[C@@H](C=4C=CC=C(C4)O)OC)C)[H])=O)[H])=O)O		chebi:35681	chebi:88051	chebi:25698	chebi:59780		kegg	C05148;	;formula	C32H48O10;	;cas	52423-28-6;	;pmid	8843576	7751319	6299973	18585400	23803585	403608	6400920	24394406	25421266	3924698	6233970	6299522	686747	6316505	16222795;	;knapsack	C00046713;	;reaxys	4624539
chebi:111741				1-[[(2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C26H36N4O4/c1-18-15-30(19(2)17-31)25(32)14-20-13-22(28(3)4)11-12-23(20)34-24(18)16-29(5)26(33)27-21-9-7-6-8-10-21/h6-13,18-19,24,31H,14-17H2,1-5H3,(H,27,33)/t18-,19-,24+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@@H](C)CO	C26H36N4O4	468.589	QJWSWWKQIHLYJD-AXHZCLLHSA-N				lincs	LSM-23155;	;formula	C26H36N4O4
chebi:115296				N-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C21H33N3O6S/c1-7-31(27,28)22-17-8-9-19-18(10-17)21(26)23(5)12-20(29-6)14(2)11-24(16(4)25)15(3)13-30-19/h8-10,14-15,20,22H,7,11-13H2,1-6H3/t14-,15-,20+/m1/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C	IQGWQEXQBGDRAI-SXGZJXTBSA-N	C21H33N3O6S	455.570		chebi:24995		lincs	LSM-26753;	;formula	C21H33N3O6S
chebi:32013				Pirenoxine		C16H8N2O5	Pirenoxine				cas	1043-21-6;	;kegg	D01100;	;formula	C16H8N2O5
chebi:85839				triacylglycerol 55:8		TG(55:8)	889.3792	[*]C(=O)OCC(COC([*])=O)OC([*])=O	C58H96O6	TAG(55:8)		chebi:17855		formula	C58H96O6
chebi:58065				homocysteine zwitterion		C4H9NO2S	2-ammonio-4-sulfanylbutanoate	2-azaniumyl-4-sulfanylbutanoate	FFFHZYDWPBMWHY-UHFFFAOYSA-N	135.18500	[NH3+]C(CCS)C([O-])=O	InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)				formula	C4H9NO2S
chebi:131959				phosphinomethylisomalic acid		C5H9O7P	2-hydroxy-3-{[hydroxy(oxo)-lambda(5)-phosphanyl]methyl}butanedioic acid	RZQCPFXISXNJHP-UHFFFAOYSA-N	InChI=1S/C5H9O7P/c6-3(5(9)10)2(4(7)8)1-13(11)12/h2-3,6,13H,1H2,(H,7,8)(H,9,10)(H,11,12)	212.095	C(C(CP(O)=O)C(O)=O)(C(O)=O)O		chebi:50263		pmid	11472937;	;formula	C5H9O7P;	;metacyc	CPD-11744
chebi:73171				ancymidol		alpha-cyclopropyl-4-methoxy-alpha-(pyrimidin-5-yl)benzyl alcohol	alpha-cyclopropyl-alpha-(4-methoxyphenyl)-5-pyrimidinemethanol	C15H16N2O2	cyclopropyl(4-methoxyphenyl)pyrimidin-5-ylmethanol	A-rest	256.29970	ancymidole	Reducymol	alpha-Cyclopropyl-4-methoxy-alpha-(pyrimidin-5-yl)benzylalkohol	EL-531	Abide	HUTDUHSNJYTCAR-UHFFFAOYSA-N	InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3	COc1ccc(cc1)C(O)(C1CC1)c1cncnc1		chebi:26878		pmid	18832186	22749285;	;kegg	C18774;	;formula	C15H16N2O2;	;cas	12771-68-5;	;patent	FR1569940	US3818009;	;reaxys	6212277;	;metacyc	CPD-4022
chebi:105143				N-phenyl-1-propan-2-yl-2-benzimidazolamine		InChI=1S/C16H17N3/c1-12(2)19-15-11-7-6-10-14(15)18-16(19)17-13-8-4-3-5-9-13/h3-12H,1-2H3,(H,17,18)	C16H17N3	251.327	VJFHLVODYOCOPX-UHFFFAOYSA-N	CC(C)N1C2=CC=CC=C2N=C1NC3=CC=CC=C3				lincs	LSM-16506;	;formula	C16H17N3
chebi:27371		chebi:45	chebi:18454		(+)-quercitol		(+)-Quercitol	1L-1,3,4/2,5-cyclohexanepentol	O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4+,5+/m1/s1	IMPKVMRTXBRHRB-MBMOQRBOSA-N	d-Quercitol	Quercitol	D-chiro-Inositol, 2-deoxy-	164.15648	C6H12O5	(1R,2S,4S,5R)-cyclohexane-1,2,3,4,5-pentol				cas	488-73-3;	;kegg	C08258;	;knapsack	C00001170;	;formula	C6H12O5
chebi:68823				alpha-D-ribose 1-methylphosphonate 5-triphosphate(5-)		alpha-D-ribose 1-methylphosphonate 5-triphosphate pentaanion	463.03700	C6H11O16P4	InChI=1S/C6H16O16P4/c1-23(9,10)20-6-5(8)4(7)3(19-6)2-18-25(14,15)22-26(16,17)21-24(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H,14,15)(H,16,17)(H2,11,12,13)/p-5/t3-,4-,5-,6-/m1/s1	CP([O-])(=O)O[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O	alpha-D-ribose 1-methylphosphonate 5-triphosphate	UXNHAIRVTPGNPL-KVTDHHQDSA-I				pmid	22089136;	;formula	C6H11O16P4;	;metacyc	CPD0-2479
chebi:88929				PC(14:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))		C44H76NO8P	PC(14:1w5/22:5w3)	Phosphatidylcholine(36:6)	QXPGEDBVJUZDLW-WKOATJLPSA-N	PC(14:1n5/22:5n3)	InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h8,10,13-16,19-20,22-23,25,27,42H,6-7,9,11-12,17-18,21,24,26,28-41H2,1-5H3/b10-8-,15-13-,16-14-,20-19-,23-22-,27-25-/t42-/m1/s1	Lecithin	778.052	GPCho(14:1w5/22:5w3)	(2-{[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(14:1n5/22:5n3)	GPCho(14:1/22:5)	PC(14:1/22:5)	GPCho(14:1n5/22:5n3)	GPCho(36:6)	PC aa C36:6	PC(36:6)	1-Myristoleoyl-2-docosapentaenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(14:1/22:5)	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(14:1w5/22:5w3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07924;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H76NO8P;	;pmid	24023812
chebi:94747				4-[4-(4-bromophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone		InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	C1CN(CCC1(C2=CC=C(C=C2)Br)O)CCCC(=O)C3=CC=C(C=C3)F	C21H23BrFNO2	420.316	RKLNONIVDFXQRX-UHFFFAOYSA-N		chebi:76224		lincs	LSM-5849;	;formula	C21H23BrFNO2
chebi:49155				cyclopentene		cyclopentene	68.11702	C1CC=CC1	InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2	1-Cyclopentene	LPIQUOYDBNQMRZ-UHFFFAOYSA-N	C5H8				wikipedia	Cyclopentene;	;cas	142-29-0;	;formula	C5H8;	;beilstein	635707;	;reaxys	635707;	;pmid	24761743
chebi:90814				17(R)-HDoHE(1-)		C22H31O3	(4Z,7Z,10Z,13Z,15E,17R,19Z)-17-hydroxydocosahexaenoate	C(CC/C=C\\C/C=C\\C/C=C\\C\\C=C/C=C/[C@@H](C/C=C\\CC)O)(=O)[O-]	343.481	17R-hydroxy-(4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoate	SWTYBBUBEPPYCX-NGHKTGSUSA-M	InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/p-1/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m1/s1	(4Z,7Z,10Z,13Z,15E,17R,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate		chebi:76567	chebi:59835	chebi:131867	chebi:57560		pmid	12391014;	;formula	C22H31O3;	;metacyc	CPD-17452
chebi:62766				beta-D-glucosyl crocetin(1-)		1-O-[(2E,4E,6E,8E,10E,12E,14E)-15-carboxylato-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoyl]-beta-D-glucopyranose	CC(\\C=C\\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C26H33O9	InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/p-1/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/m1/s1	ZVGODNZUEWDIPM-YXRLTKITSA-M	beta-D-glucosyl crocetin	489.53480		chebi:29067		pmid	15605174;	;formula	C26H33O9;	;metacyc	CPD-8663
chebi:127321				(1S)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(1-oxo-2-phenylethyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		InChI=1S/C32H33FN4O4/c1-41-22-11-12-23-26(18-22)34-30-27(19-38)37(28(39)17-21-7-3-2-4-8-21)20-32(29(23)30)13-15-36(16-14-32)31(40)35-25-10-6-5-9-24(25)33/h2-12,18,27,34,38H,13-17,19-20H2,1H3,(H,35,40)/t27-/m1/s1	C32H33FN4O4	556.628	UMKWVNJRYUYNAG-HHHXNRCGSA-N	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)C(=O)NC5=CC=CC=C5F)C(=O)CC6=CC=CC=C6)CO				lincs	LSM-38880;	;formula	C32H33FN4O4
chebi:124647				N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C27H41N5O5S/c1-19-13-32(20(2)17-33)27(34)22-11-8-12-23(29-38(35,36)25-16-31(4)18-28-25)26(22)37-24(19)15-30(3)14-21-9-6-5-7-10-21/h8,11-12,16,18-21,24,29,33H,5-7,9-10,13-15,17H2,1-4H3/t19-,20+,24-/m0/s1	OIUJMOWVUMHDSM-ROKPMTFOSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	C27H41N5O5S	547.712		chebi:35358		lincs	LSM-36089;	;formula	C27H41N5O5S
chebi:94596				(3R,5S,8R,9R,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one		C21H32O3	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@@H]3[C@@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C	InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15+,16+,17-,19-,20-,21+/m0/s1	DUHUCHOQIDJXAT-KEGGPASISA-N	332.478				lincs	LSM-5504;	;formula	C21H32O3
chebi:19624				2-hydroxy-7-methylchromene-2-carboxylate		2-hydroxy-7-methyl-chromene-2-carboxylate		chebi:38674		um-bbd_compid	c0716;	;formula	
chebi:75014				Val-Lys		CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O	L-Val-L-Lys	245.31860	N2-L-valyl-L-lysine	VK	L-valyl-L-lysine	Valyl-Leucine	JKHXYJKMNSSFFL-IUCAKERBSA-N	C11H23N3O3	InChI=1S/C11H23N3O3/c1-7(2)9(13)10(15)14-8(11(16)17)5-3-4-6-12/h7-9H,3-6,12-13H2,1-2H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1	Valyllysine		chebi:46761		cas	22677-62-9;	;hmdb	HMDB29131;	;reaxys	2417604;	;formula	C11H23N3O3
chebi:29210				trithionic acid		H2O6S3	1,5-dihydrido-2,2,4,4-tetraoxido-1,5-dioxy-2,3,4-trisulfy-[5]catena	KRURGYOKPVLRHQ-UHFFFAOYSA-N	[H]OS(=O)(=O)SS(=O)(=O)O[H]	Trithionsaeure	InChI=1S/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)	H2S3O6	trithionic acid	194.21028	[(HO)(O)2SSS(O)2(OH)]				cas	27621-39-2;	;gmelin	217937;	;formula	H2O6S3
chebi:61220				benzylpenicilloate(1-)		(2R,4S)-2-{(R)-carboxylato[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidin-3-ium-4-carboxylate	HCYWNSXLUZRKJX-RWMBFGLXSA-M	351.39700	InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/p-1/t11-,12-,13+/m0/s1	[H][C@]1([NH2+][C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O	C16H19N2O5S	4-carboxy-5,5-dimethyl-alpha-((phenylacetyl)amino)-2-thiazolidineacetic acid	benzylpenicilloate anion	benzylpenicilloate		chebi:61221		cas	13057-98-2;	;formula	C16H19N2O5S
chebi:70977				alkane-alpha,omega-diammonium(2+)		(CH2)n.C2H10N2				formula	(CH2)n.C2H10N2
chebi:104919				2-chloro-4-(3,4-dimethoxyphenyl)-6-phenylpyrimidine		LBINREJTDNMIPH-UHFFFAOYSA-N	InChI=1S/C18H15ClN2O2/c1-22-16-9-8-13(10-17(16)23-2)15-11-14(20-18(19)21-15)12-6-4-3-5-7-12/h3-11H,1-2H3	C18H15ClN2O2	COC1=C(C=C(C=C1)C2=NC(=NC(=C2)C3=CC=CC=C3)Cl)OC	326.778				lincs	LSM-16282;	;formula	C18H15ClN2O2
chebi:3790				cobalt-precorrin-2		C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N+]4C(Cc5c(CCC(O)=O)c(CC(O)=O)c6C=C7[N+]8=C(C=C1N2[Co--]48n56)[C@@H](CCC(O)=O)[C@]7(C)CC(O)=O)=C(CCC(O)=O)C3CC(O)=O	Cobalt-dihydrosirohydrochlorin	BKIWSQUNFCJSOI-HZUOBFSFSA-M	C42H46CoN4O16	{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-3,7,8,12,13,20-hexahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt	InChI=1S/C42H47N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h14-16,21,23-24H,3-13,17-18H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+2/p-1/b31-15-;/t21?,23-,24-,41+,42+;/m1./s1	Cobalt-precorrin 2	921.76500				kegg	C11538;	;metacyc	CPD-9039;	;formula	C42H46CoN4O16
chebi:102787				N-[(2S,3R,6S)-6-[2-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide		C21H27FN4O5	434.462	InChI=1S/C21H27FN4O5/c1-12-19(13(2)31-26-12)25-21(29)23-10-9-16-7-8-17(18(11-27)30-16)24-20(28)14-3-5-15(22)6-4-14/h3-6,16-18,27H,7-11H2,1-2H3,(H,24,28)(H2,23,25,29)/t16-,17+,18+/m0/s1	CC1=C(C(=NO1)C)NC(=O)NCC[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=CC=C(C=C3)F	VZLRHERICGIZBB-RCCFBDPRSA-N				lincs	LSM-14133;	;formula	C21H27FN4O5
chebi:36856				hydrogen isocyanide		CHN	HN(+)#C(-)	hydroisocyanic acid	QIUBLANJVAOHHY-UHFFFAOYSA-N	InChI=1S/CHN/c1-2/h2H	HNC	CNH	[C-]#[NH+]	nitriliomethanide	27.02538	hydrogen isocyanide				cas	6914-07-4;	;beilstein	2069401;	;gmelin	113;	;formula	CHN
chebi:53753				triolein		propane-1,2,3-triyl (9Z,9'Z,9''Z)tris-octadec-9-enoate	Trioleoylglyceride	Oleyl triglyceride	TG(18:1(9Z)/18:1(9Z)/18:1(9Z))[iso]	Trioleoylglycerol	Glycerol triolein	1,2,3-tri-(9Z-octadecenoyl)-glycerol	Glycerin trioleate	InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-	Oleic acid triglyceride	Oleic triglyceride	PHYFQTYBJUILEZ-IUPFWZBJSA-N	Glycerol trioleate	Glycerol, tri(cis-9-octadecenoate)	C57H104O6	(Z)-9-Octadecenoic acid, 1,2,3-propanetriyl ester	Glyceryl-1,2,3-trioleate	CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	885.43210	Glyceryl trioleate	propane-1,2,3-triyl tris[(9Z)-octadec-9-enoate]	Olein		chebi:17855		wikipedia	Triolein;	;beilstein	1718692;	;hmdb	HMDB05453;	;formula	C57H104O6;	;lipid_maps_instance	LMGL03010250;	;cas	122-32-7;	;metacyc	CPD-11691;	;pmid	24810291	24859695	24362891	24288099	25045169	24489110	23475189	11304127	24604600;	;reaxys	1718692
chebi:5323				gentisein		C13H8O5	244.19960	1,3,7-trihydroxy-9H-xanthen-9-one	InChI=1S/C13H8O5/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,14-16H	JJUNZBRHHGLJQW-UHFFFAOYSA-N	1,3,7-Trihydroxyxanthone	Oc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1		chebi:51149		kegg	C10065;	;hmdb	HMDB29463;	;formula	C13H8O5;	;cas	529-49-7;	;reaxys	384687;	;knapsack	C00002953;	;pmid	20030083	3889613	17127518	17260692
chebi:53423				polysorbate 40		Polysorbate 40	polysorbatum	polisorbato	Tween 40	Polyoxyethylene (20) sorbitan monopalmitate	C62H122O26	1282.82237	polysorbate		chebi:53422		cas	9005-66-7;	;beilstein	10244698	8476328;	;kegg	D05566;	;reaxys	10244698	8389556	9319176	11319131;	;formula	C62H122O26
chebi:123588				2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[oxo(pyridin-4-yl)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid		InChI=1S/C14H16N2O5/c17-8-12-11(2-1-10(21-12)7-13(18)19)16-14(20)9-3-5-15-6-4-9/h1-6,10-12,17H,7-8H2,(H,16,20)(H,18,19)/t10-,11-,12+/m1/s1	IZKTYYLZYIIGGX-UTUOFQBUSA-N	C1=C[C@H]([C@@H](O[C@H]1CC(=O)O)CO)NC(=O)C2=CC=NC=C2	C14H16N2O5	292.288		chebi:26420	chebi:33859		lincs	LSM-35030;	;formula	C14H16N2O5
chebi:76253				dTDP-4-dehydro-6-deoxy-alpha-D-gulose(2-)		544.29780	thymidine 5'-[3-(6-deoxy-alpha-D-ribo-hexopyranos-4-ulosyl) diphosphate]	dTDP-4-dehydro-6-deoxy-alpha-D-allose(2-)	PSXWNITXWWECNY-MCPUFDOLSA-L	dTDP-4-dehydro-6-deoxy-alpha-D-allose	C16H22N2O15P2	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O	InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,12-,13-,15-/m1/s1				pmid	23116432;	;formula	C16H22N2O15P2
chebi:114082				N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide		CCC(=O)N(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=C(C=C3)OC)[C@@H](C)CO)C	490.614	JVFXTLNLNPGAHH-BSRJHKFKSA-N	InChI=1S/C25H34N2O6S/c1-6-25(29)26(4)15-23-17(2)14-27(18(3)16-28)34(30,31)24-12-9-20(13-22(24)33-23)19-7-10-21(32-5)11-8-19/h7-13,17-18,23,28H,6,14-16H2,1-5H3/t17-,18-,23-/m0/s1	C25H34N2O6S		chebi:51683		lincs	LSM-25514;	;formula	C25H34N2O6S
chebi:64037				(2E,4Z)-2-hydroxymuconic acid		InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b3-1-,4-2+	JBEBGTMCZIGUTK-HSFFGMMNSA-N	(2E,4Z)-2-hydroxyhexa-2,4-dienedioic acid	2-hydroxy-cis,cis-muconic acid	OC(=O)\\C=C/C=C(/O)C(O)=O	C6H6O5	158.10880		chebi:24553	chebi:50263		kegg	C02501;	;pmid	19717587;	;formula	C6H6O5;	;reaxys	1937494
chebi:106331				N-[[(2S,3S)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridinecarboxamide		464.558	C26H32N4O4	InChI=1S/C26H32N4O4/c1-17-14-30(18(2)16-31)25(32)21-12-20(19-8-4-5-9-19)13-28-24(21)34-23(17)15-29(3)26(33)22-10-6-7-11-27-22/h6-8,10-13,17-18,23,31H,4-5,9,14-16H2,1-3H3/t17-,18+,23+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=CC=CC=N4)[C@H](C)CO	HJKYHUWIGCJTPR-YZZKKUAISA-N		chebi:25529		lincs	LSM-17691;	;formula	C26H32N4O4
chebi:104414				N-[(5R,6S,9S)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	448.557	ORSJUXOXPPDIAU-QYWGDWMGSA-N	InChI=1S/C23H36N4O5/c1-15-11-27(22(29)13-25(4)5)16(2)14-32-20-10-18(24-17(3)28)8-9-19(20)23(30)26(6)12-21(15)31-7/h8-10,15-16,21H,11-14H2,1-7H3,(H,24,28)/t15-,16-,21-/m0/s1	C23H36N4O5		chebi:24995		lincs	LSM-15778;	;formula	C23H36N4O5
chebi:100874				1-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-cyclopentylurea		457.563	InChI=1S/C25H35N3O5/c29-15-22-24-20(13-18(32-22)14-23(30)28-10-4-1-5-11-28)19-12-17(8-9-21(19)33-24)27-25(31)26-16-6-2-3-7-16/h8-9,12,16,18,20,22,24,29H,1-7,10-11,13-15H2,(H2,26,27,31)/t18-,20+,22+,24-/m1/s1	C1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5	C25H35N3O5	GFIPGJIGSRXJBU-HJBWUJCXSA-N				lincs	LSM-12248;	;formula	C25H35N3O5
chebi:123849				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		576.750	InChI=1S/C29H44N4O6S/c1-21-17-33(22(2)20-34)29(35)26-16-25(31-40(5,36)37)9-10-27(26)39-23(3)8-6-7-15-38-28(21)19-32(4)18-24-11-13-30-14-12-24/h9-14,16,21-23,28,31,34H,6-8,15,17-20H2,1-5H3/t21-,22-,23+,28-/m1/s1	GAZXHMFIMHCKKU-SQVYLTPJSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	C29H44N4O6S		chebi:24995		lincs	LSM-35291;	;formula	C29H44N4O6S
chebi:35400				meso-tartrate(1-)		InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2+	FEWJPZIEWOKRBE-XIXRPRMCSA-M	hydrogen (2R,3S)-2,3-dihydroxybutanedioate	C4H5O6	rel-(2R,3S)-3-carboxy-2,3-dihydroxypropanoate	[H+].O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O	149.07890		chebi:48929		formula	C4H5O6
chebi:95421				(8R,9R)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C25H37N5O5	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)N=N2)[C@H](C)CO	DSHPDBIZJLDJKA-IECBHUPTSA-N	InChI=1S/C25H37N5O5/c1-18-12-30(19(2)16-31)25(32)5-4-8-29-14-21(26-27-29)17-35-24(18)15-28(3)13-20-6-7-22-23(11-20)34-10-9-33-22/h6-7,11,14,18-19,24,31H,4-5,8-10,12-13,15-17H2,1-3H3/t18-,19-,24+/m1/s1	487.593		chebi:24995		lincs	LSM-6800;	;formula	C25H37N5O5
chebi:38827				11-(perfluorohexyl)undecyl dimorpholinophosphinate		F6H11DMP	12,12,13,13,14,14,15,15,16,16,17,17,-tridecafluoroheptadecyl dimorpholin-4-ylphosphinate	708.53330	C25H38F13O4N2P	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCOP(=O)(N1CCOCC1)N1CCOCC1	Phosphinic acid, di-4-morpholinyl-,12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl ester	InChI=1S/C25H38F13N2O4P/c26-20(27,21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38)10-8-6-4-2-1-3-5-7-9-15-44-45(41,39-11-16-42-17-12-39)40-13-18-43-19-14-40/h1-19H2	(11-(F-Hexyl)undecyl) dimorpholinophosphoramidate	NENILPRVDJSLAG-UHFFFAOYSA-N				cas	134051-91-5;	;formula	C25H38F13O4N2P
chebi:98572				3-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		C18H18FN3O4S	InChI=1S/C18H18FN3O4S/c19-12-3-1-2-11(8-12)17(25)21-14-5-4-13(26-15(14)10-23)9-16(24)22-18-20-6-7-27-18/h1-8,13-15,23H,9-10H2,(H,21,25)(H,20,22,24)/t13-,14-,15+/m0/s1	391.418	UCAVQNBXNWPRQF-SOUVJXGZSA-N	C1=CC(=CC(=C1)F)C(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3				lincs	LSM-9951;	;formula	C18H18FN3O4S
chebi:103874				N-[4-[2-[2-(1-phenylethylidene)hydrazinyl]-4-thiazolyl]phenyl]acetamide		InChI=1S/C19H18N4OS/c1-13(15-6-4-3-5-7-15)22-23-19-21-18(12-25-19)16-8-10-17(11-9-16)20-14(2)24/h3-12H,1-2H3,(H,20,24)(H,21,23)	350.439	C19H18N4OS	CC(=NNC1=NC(=CS1)C2=CC=C(C=C2)NC(=O)C)C3=CC=CC=C3	CPAWHXGQQUWODG-UHFFFAOYSA-N		chebi:13248	chebi:22160		lincs	LSM-15227;	;formula	C19H18N4OS
chebi:107605				2-(2-oxo-1-benzo[cd]indolyl)-N-(2-oxolanylmethyl)acetamide		C18H18N2O3	InChI=1S/C18H18N2O3/c21-16(19-10-13-6-3-9-23-13)11-20-15-8-2-5-12-4-1-7-14(17(12)15)18(20)22/h1-2,4-5,7-8,13H,3,6,9-11H2,(H,19,21)	C1CC(OC1)CNC(=O)CN2C3=CC=CC4=C3C(=CC=C4)C2=O	310.348	VVKPUAPJGHWAIV-UHFFFAOYSA-N				lincs	LSM-18961;	;formula	C18H18N2O3
chebi:70655				(E)-4,2',4'-trihydroxy-6'-methoxy-3',5'-dimethylchalcone		C18H18O5	COc1c(C)c(O)c(C)c(O)c1C(=O)\\C=C\\c1ccc(O)cc1	InChI=1S/C18H18O5/c1-10-16(21)11(2)18(23-3)15(17(10)22)14(20)9-6-12-4-7-13(19)8-5-12/h4-9,19,21-22H,1-3H3/b9-6+	(2E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one	HTDSMOBGCNRBHQ-RMKNXTFCSA-N	314.33250		chebi:23086	chebi:25235		pmid	20886838;	;formula	C18H18O5;	;reaxys	21040404
chebi:84207				16-hydroxyhexadecanoyl-CoA(4-)		16-hydroxyhexadecanoyl-CoA	16-hydroxypalmitoyl-CoA(4-)	16-hydroxyhexadecanoyl-coenzyme A(4-)	1017.91300	C37H62N7O18P3S	InChI=1S/C37H66N7O18P3S/c1-37(2,32(49)35(50)40-18-17-27(46)39-19-21-66-28(47)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20-45)23-59-65(56,57)62-64(54,55)58-22-26-31(61-63(51,52)53)30(48)36(60-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,45,48-49H,3-23H2,1-2H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t26-,30-,31-,32+,36-/m1/s1	16-hydroxypalmitoyl-coenzyme A(4-)	ROZGNNDROQHXPF-BBECNAHFSA-J	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCO		chebi:84948	chebi:84204	chebi:83139		formula	C37H62N7O18P3S
chebi:105953				1-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-2-pyrimidinyl)thio]ethanone		RGGRTIAUGLTXOS-UHFFFAOYSA-N	COC1=C(C=C(C=C1)Cl)C(=O)CSC2=NC(=CC(=N2)N)N	C13H13ClN4O2S	324.787	InChI=1S/C13H13ClN4O2S/c1-20-10-3-2-7(14)4-8(10)9(19)6-21-13-17-11(15)5-12(16)18-13/h2-5H,6H2,1H3,(H4,15,16,17,18)		chebi:76224		lincs	LSM-17314;	;formula	C13H13ClN4O2S
chebi:114381				5-(1H-benzimidazol-2-ylmethylidene)-3-(4-fluorophenyl)-2-sulfanylidene-4-thiazolidinone		RHCANUFDCKJCRQ-UHFFFAOYSA-N	C1=CC=C2C(=C1)NC(=N2)C=C3C(=O)N(C(=S)S3)C4=CC=C(C=C4)F	C17H10FN3OS2	InChI=1S/C17H10FN3OS2/c18-10-5-7-11(8-6-10)21-16(22)14(24-17(21)23)9-15-19-12-3-1-2-4-13(12)20-15/h1-9H,(H,19,20)	355.412				lincs	LSM-25841;	;formula	C17H10FN3OS2
chebi:18153		chebi:4899	chebi:24000	chebi:14230		ethene		CH2=CH2	ethylene	ethene	Aethylen	H2C=CH2	28.05316	C=C	VGGSQFUCUMXWEO-UHFFFAOYSA-N	InChI=1S/C2H4/c1-2/h1-2H2	Ethylene	Aethen	C2H4	R-1150		chebi:32878		cas	74-85-1;	;kegg	C06547;	;formula	C2H4;	;gmelin	214;	;um-bbd_compid	c0359;	;beilstein	1730731;	;knapsack	C00000175
chebi:38374				trans-3-dodecenoic acid		(E)-dodec-3-enoic acid	XZJZNZATFHOMSJ-MDZDMXLPSA-N	C12H22O2	12:1, n-9 trans	3-trans-Dodecen-carbonsaeure	CCCCCCCC\\C=C\\CC(O)=O	trans-Dodecen-(3)-saeure	InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)/b10-9+	198.30188	trans-dodec-3-enoic acid	(E)-3-dodecenoic acid	C12:1, n-9 trans	(3E)-dodec-3-enoic acid		chebi:38373		formula	C12H22O2
chebi:70263				aglaiabbreviatin B		rel-(3alpha,5alpha)-4,4,8,14-tetramethyl-24-oxo-20,24-epoxy-18-norchol-22-en-3-yl acetate	CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H](CC[C@@]32C)[C@@]2(C)OC(=O)C=C2)C1(C)C	QTFVCZBNOHEKLA-LKJFLBAOSA-N	InChI=1S/C29H44O4/c1-18(30)32-23-12-14-26(4)21(25(23,2)3)11-16-28(6)22(26)9-8-19-20(10-15-27(19,28)5)29(7)17-13-24(31)33-29/h13,17,19-23H,8-12,14-16H2,1-7H3/t19-,20+,21+,22-,23-,26+,27-,28-,29+/m1/s1	C29H44O4	456.65730		chebi:47622	chebi:50523		pmid	21087017;	;formula	C29H44O4;	;reaxys	21155749
chebi:93773				2-chloro-5-(2-phenyl-5-pyridin-4-yl-1H-imidazol-4-yl)phenol		C20H14ClN3O	WXJLXRNWMLWVFB-UHFFFAOYSA-N	347.798	C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC(=C(C=C4)Cl)O	InChI=1S/C20H14ClN3O/c21-16-7-6-15(12-17(16)25)19-18(13-8-10-22-11-9-13)23-20(24-19)14-4-2-1-3-5-14/h1-12,25H,(H,23,24)				lincs	LSM-4283;	;formula	C20H14ClN3O
chebi:73063				3-hydroxytetradecanoylcarnitine		387.55390	C21H41NO5	InChI=1S/C21H41NO5/c1-5-6-7-8-9-10-11-12-13-14-18(23)15-21(26)27-19(16-20(24)25)17-22(2,3)4/h18-19,23H,5-17H2,1-4H3	3-[(3-hydroxytetradecanoyl)oxy]-4-(trimethylammonio)butanoate	3-[(3-hydroxytetradecanoyl)oxy]-4-(trimethylazaniumyl)butanoate	CCCCCCCCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	GFAZJTUXMHGTOC-UHFFFAOYSA-N	3-hydroxymyristoylcarnitine		chebi:33308	chebi:17387		pmid	23315938;	;formula	C21H41NO5
chebi:89749				Monomethyl phthalate		2-(Methoxycarbonyl)benzoate	Methyl hydrogen phthalate	FNJSWIPFHMKRAT-UHFFFAOYSA-N	180.158	Methyl phthalate	Monomethyl 1,2-benzenedicarboxylate	O-(Methoxycarbonyl)benzoate	2-(Methoxycarbonyl)benzoic acid	C9H8O4	2-(methoxycarbonyl)benzoic acid	O-(Methoxycarbonyl)benzoic acid	C=1C=CC(=C(C1)C(=O)OC)C(=O)O	InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)		chebi:132610	chebi:25248		wikipedia	D3;	;cas	4376-18-5;	;hmdb	HMDB02130;	;pmid	17096122	15995852;	;formula	C9H8O4
chebi:114808				3-bromo-N-[2-(4-nitroanilino)ethyl]benzamide		InChI=1S/C15H14BrN3O3/c16-12-3-1-2-11(10-12)15(20)18-9-8-17-13-4-6-14(7-5-13)19(21)22/h1-7,10,17H,8-9H2,(H,18,20)	GVTZMKNKMGOFHE-UHFFFAOYSA-N	C15H14BrN3O3	C1=CC(=CC(=C1)Br)C(=O)NCCNC2=CC=C(C=C2)[N+](=O)[O-]	364.194				lincs	LSM-26270;	;formula	C15H14BrN3O3
chebi:38665				ethoprophos		242.34102	Phosphorodithioic acid, O-ethyl S,S-dipropyl ester	CCCSP(=O)(OCC)SCCC	VJYFKVYYMZPMAB-UHFFFAOYSA-N	C8H19O2PS2	O-ethyl S,S-dipropyl phosphorodithioate	Ethoprop	InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3	O-ethyl S,S-dipropyl dithiophosphate				cas	13194-48-4;	;beilstein	8139788;	;lincs	LSM-2169;	;kegg	C18687;	;formula	C8H19O2PS2
chebi:52281				tetramethylrhodamine chloride		InChI=1S/C24H22N2O3.ClH/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28;/h5-14H,1-4H3;1H	[Cl-].CN(C)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C	C24H23ClN2O3	9-(2-carboxyphenyl)-3,6-bis(dimethylamino)xanthenium chloride	422.90400	WGTODYJZXSJIAG-UHFFFAOYSA-N	Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(dimethylamino)-,chloride				cas	70281-37-7;	;formula	C24H23ClN2O3
chebi:64313				4-demethylwyosine		4-demethylwyosine	C13H15N5O5	Cc1cn2c(nc3n(cnc3c2=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[nH]1	321.28870	6-methyl-3-(beta-D-ribofuranosyl)-3,5-dihydro-9H-imidazo[1,2-a]purin-9-one	InChI=1S/C13H15N5O5/c1-5-2-17-11(22)7-10(16-13(17)15-5)18(4-14-7)12-9(21)8(20)6(3-19)23-12/h2,4,6,8-9,12,19-21H,3H2,1H3,(H,15,16)/t6-,8-,9-,12-/m1/s1	QUZQVVNSDQCAOL-WOUKDFQISA-N	imG-14				pmid	22026549	1652016;	;formula	C13H15N5O5
chebi:93059				2-[1H-indol-3-yl(oxo)methyl]-4-thiazolecarboxylic acid methyl ester		KDDXOGDIPZSCTM-UHFFFAOYSA-N	286.307	C14H10N2O3S	InChI=1S/C14H10N2O3S/c1-19-14(18)11-7-20-13(16-11)12(17)9-6-15-10-5-3-2-4-8(9)10/h2-7,15H,1H3	COC(=O)C1=CSC(=N1)C(=O)C2=CNC3=CC=CC=C32		chebi:46867		lincs	LSM-3345;	;formula	C14H10N2O3S
chebi:76325				26-hydroxyhexacosanoic acid		26-hydroxyhexacosanoic acid	GGDUSUKUCOFETL-UHFFFAOYSA-N	412.68930	OCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	26-hydroxycerotic acid	InChI=1S/C26H52O3/c27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(28)29/h27H,1-25H2,(H,28,29)	omega-hydroxyhexacosanoic acid	omega-hydroxycerotic acid	C26H52O3		chebi:27283	chebi:10615		reaxys	1914869;	;formula	C26H52O3;	;lipid_maps_instance	LMFA01050219
chebi:115768				N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C24H37N3O5/c1-16-13-26(3)17(2)15-32-21-7-6-19(25-23(28)18-8-10-31-11-9-18)12-20(21)24(29)27(4)14-22(16)30-5/h6-7,12,16-18,22H,8-11,13-15H2,1-5H3,(H,25,28)/t16-,17-,22-/m0/s1	YTFMHZRWJRHUBM-HOIFWPIMSA-N	C24H37N3O5	447.569		chebi:24995		lincs	LSM-27225;	;formula	C24H37N3O5
chebi:17094		chebi:1071	chebi:19545		2-dehydropantoic acid		4-hydroxy-3,3-dimethyl-2-oxobutanoic acid	146.14120	InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)	PKVVTUWHANFMQC-UHFFFAOYSA-N	C6H10O4	ketopantoic acid	2-Dehydropantoate	CC(C)(CO)C(=O)C(O)=O		chebi:35868	chebi:35871		pdbechem	KPL;	;kegg	C00966;	;formula	C6H10O4;	;beilstein	2242422;	;pmid	234966;	;knapsack	C00007477;	;reaxys	2242422
chebi:112623				N-(2-aminophenyl)-4-[[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl-methylamino]methyl]benzamide		DAHNEQAICFEUKA-WENCSYSZSA-N	C30H41N7O4	InChI=1S/C30H41N7O4/c1-21-16-36(22(2)19-38)29(39)9-6-14-37-25(15-32-34-37)20-41-28(21)18-35(3)17-23-10-12-24(13-11-23)30(40)33-27-8-5-4-7-26(27)31/h4-5,7-8,10-13,15,21-22,28,38H,6,9,14,16-20,31H2,1-3H3,(H,33,40)/t21-,22+,28+/m1/s1	563.692	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@@H](C)CO		chebi:22702		lincs	LSM-24033;	;formula	C30H41N7O4
chebi:129293				N,N-dimethyl-4-[4-[(1R,5S)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzamide		CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4CC5=CC=CC=N5	412.528	PMAQFXFJPMEQHW-XMGLRAKGSA-N	InChI=1S/C26H28N4O/c1-29(2)26(31)21-12-8-19(9-13-21)18-6-10-20(11-7-18)25-23-15-27-16-24(25)30(23)17-22-5-3-4-14-28-22/h3-14,23-25,27H,15-17H2,1-2H3/t23-,24+,25?	C26H28N4O				lincs	LSM-40844;	;formula	C26H28N4O
chebi:7931				paricalcitol		C27H44O3	(1R,3R,7E)-17beta-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-9,10-secoestra-5,7-diene-1,3-diol	Zemplar	Paricalcitol	416.63646	19-Nor-1alpha,25-dihydroxyvitamin D2	[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\\C=C\\[C@H](C)C(C)(C)O	paricalcitol	InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1	BPKAHTKRCLCHEA-UBFJEZKGSA-N				wikipedia	Paricalcitol;	;kegg	C08127	D00930;	;formula	C27H44O3;	;drugbank	DB00910;	;cas	131918-61-1;	;patent	US5587497	EP387077
chebi:48044				(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid		InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16+,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1	CNWPIIOQKZNXBB-TVOMGIAASA-N	(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid	C27H46O5	(3alpha,5beta,7alpha,12alpha,25S)-3,7,12-trihydroxycholestan-26-oic acid	450.65114	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@H](C)C(O)=O		chebi:18402		beilstein	3224558;	;formula	C27H46O5
chebi:82488				6-Methylchrysene		ASVDRLYVNFOSCI-UHFFFAOYSA-N	C19H14	Cc1cc2c3ccccc3ccc2c2ccccc12	InChI=1S/C19H14/c1-13-12-19-16-8-3-2-6-14(16)10-11-18(19)17-9-5-4-7-15(13)17/h2-12H,1H3	242.31450				cas	1705-85-7;	;kegg	C19451;	;formula	C19H14
chebi:73822				Arg-Tyr		L-Arg-L-Tyr	L-arginyl-L-tyrosine	337.37420	InChI=1S/C15H23N5O4/c16-11(2-1-7-19-15(17)18)13(22)20-12(14(23)24)8-9-3-5-10(21)6-4-9/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1	C15H23N5O4	Arginyl-Tyrosine	N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	XTWSWDJMIKUJDQ-RYUDHWBXSA-N	RY	arginyltyrosine		chebi:46761		hmdb	HMDB28721;	;reaxys	3170774;	;formula	C15H23N5O4
chebi:38472		chebi:30972	chebi:22185	chebi:41432		acetonitrile		ethanenitrile	CC#N	WEVYAHXRMPXWCK-UHFFFAOYSA-N	ACETONITRILE	41.05196	acetonitrile	CH3-C#N	cyanomethane	MeCN	NCMe	methyl cyanide	InChI=1S/C2H3N/c1-2-3/h1H3	C2H3N		chebi:80291		wikipedia	Acetonitrile;	;cas	75-05-8;	;pdbechem	CCN;	;formula	C2H3N	41.05196;	;gmelin	895;	;beilstein	741857;	;pmid	985423	20370615	19100763	17347819;	;reaxys	741857
chebi:10443				(+)-beta-selinene		(4aR,7R,8aS)-7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene	204.35110	beta-eudesmene	eudesma-4(14),11-diene	[4aR-(4aalpha,7alpha,8abeta)]-decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-naphthalene	beta-Selinene	[H][C@]1(CC[C@@]2(C)CCCC(=C)[C@]2([H])C1)C(C)=C	InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1	(+)-beta-selinene	YOVSPTNQHMDJAG-QLFBSQMISA-N	C15H24	(4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene		chebi:49276		beilstein	4664142	2044561;	;kegg	C09723;	;formula	C15H24;	;cas	17066-67-0;	;reaxys	4664142;	;knapsack	C00003186
chebi:110468				2-[(1R,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		391.462	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)N(C)C	InChI=1S/C20H29N3O5/c1-22(2)10-18(25)21-12-5-6-16-14(7-12)15-8-13(9-19(26)23(3)4)27-17(11-24)20(15)28-16/h5-7,13,15,17,20,24H,8-11H2,1-4H3,(H,21,25)/t13-,15+,17-,20-/m1/s1	QAHMIWPLJULOCY-YBLQJDFOSA-N	C20H29N3O5		chebi:22475		lincs	LSM-21915;	;formula	C20H29N3O5
chebi:69636				3beta-acetoxy-15alpha,22-dihydroxyhopane		InChI=1S/C32H54O4/c1-19(33)36-26-14-16-30(7)22(27(26,2)3)13-17-31(8)23(30)10-11-24-29(6)15-12-20(28(4,5)35)21(29)18-25(34)32(24,31)9/h20-26,34-35H,10-18H2,1-9H3/t20-,21-,22-,23+,24+,25-,26-,29-,30-,31+,32-/m0/s1	502.76880	(3beta,15alpha)-15,22-dihydroxyhopan-3-yl acetate	C32H54O4	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H]([C@@H]4C[C@H](O)[C@@]32C)C(C)(C)O)C1(C)C	YVAGCSJSVHJSNX-CSTUNLOWSA-N		chebi:47622		pmid	21995505;	;formula	C32H54O4;	;reaxys	8958855
chebi:114443				4-[(4-methoxyanilino)methylidene]-2-(4-methoxyphenyl)isoquinoline-1,3-dione		InChI=1S/C24H20N2O4/c1-29-18-11-7-16(8-12-18)25-15-22-20-5-3-4-6-21(20)23(27)26(24(22)28)17-9-13-19(30-2)14-10-17/h3-15,25H,1-2H3	YSHXPAHICFEZLB-UHFFFAOYSA-N	400.428	C24H20N2O4	COC1=CC=C(C=C1)NC=C2C3=CC=CC=C3C(=O)N(C2=O)C4=CC=C(C=C4)OC				lincs	LSM-25904;	;formula	C24H20N2O4
chebi:99076				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(5-pyrimidinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3	InChI=1S/C24H33N5O4/c1-16-11-29(12-19-9-25-15-26-10-19)17(2)14-33-22-8-20(27-18(3)30)6-7-21(22)24(31)28(4)13-23(16)32-5/h6-10,15-17,23H,11-14H2,1-5H3,(H,27,30)/t16-,17-,23+/m0/s1	C24H33N5O4	UHUINQXCHIPGNT-HKARXFIJSA-N	455.551		chebi:24995		lincs	LSM-10455;	;formula	C24H33N5O4
chebi:124953				[(3aS,4S,9bR)-8-[2-(2-fluorophenyl)ethynyl]-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(2-pyrazinyl)methanone		442.486	InChI=1S/C26H23FN4O2/c1-30-23-9-7-17(6-8-18-4-2-3-5-21(18)27)14-20(23)25-19(24(30)16-32)10-13-31(25)26(33)22-15-28-11-12-29-22/h2-5,7,9,11-12,14-15,19,24-25,32H,10,13,16H2,1H3/t19-,24-,25-/m1/s1	CN1[C@@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C#CC4=CC=CC=C4F)C(=O)C5=NC=CN=C5)CO	IUBKNPOLICXKOZ-UKDVSSAZSA-N	C26H23FN4O2				lincs	LSM-36412;	;formula	C26H23FN4O2
chebi:107007				1-cyclohexyl-3-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C35H53N5O5	623.827	InChI=1S/C35H53N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,41H,5-12,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26+,27-,33-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	NGSMHOKAGHIENU-IZPIQJOWSA-N		chebi:24995		lincs	LSM-18361;	;formula	C35H53N5O5
chebi:65646		chebi:67550		cochinchinone A		InChI=1S/C28H32O5/c1-16(2)7-6-8-18(5)10-13-21-25(30)20(12-9-17(3)4)26(31)24-27(32)22-15-19(29)11-14-23(22)33-28(21)24/h7,9-11,14-15,29-31H,6,8,12-13H2,1-5H3/b18-10+	4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,7-trihydroxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one	C28H32O5	448.55070	1,3,7-trihydroxy-2-(3-methyl-2-butenyl)-4-(3,7-dimethyl-2,6-octadienyl)xanthone	CC(C)=CCC\\C(C)=C\\Cc1c(O)c(CC=C(C)C)c(O)c2c1oc1ccc(O)cc1c2=O	ZHJQVNDLFGICFY-VCHYOVAHSA-N		chebi:51149		reaxys	10399739;	;formula	C28H32O5	448.55070;	;pmid	21428375	16310231
chebi:90020				(S)-3,7-Dimethyl-1,6-octadiene		(3S)-3,7-dimethylocta-1,6-diene	FUDNBFMOXDUIIE-SNVBAGLBSA-N	C10H18	C=C[C@@](C)(CCC=C(C)C)[H]	138.250	InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3/t10-/m1/s1				hmdb	HMDB61795;	;pmid	17314143	17614007	24421258;	;formula	C10H18
chebi:91310				lysophosphatidylcholine(20:4/0:0)		[C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])O	C28H50NO7P	LPC(20:4/0:0)	LysoPC(20:4/0:0)	543.67290		chebi:58168	chebi:64568		formula	C28H50NO7P
chebi:48331				4,5-(methanoxy-2-methylethano)isolongifol-4-ene		InChI=1S/C19H30O/c1-12-10-20-11-13-8-17(2,3)19-7-6-14(9-19)18(4,5)16(19)15(12)13/h12,14,16H,6-11H2,1-5H3/t12?,14-,16?,19-/m0/s1	2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.0(1,10).0(4,9)]pentadec-4(9)-ene	WORODHPCRUJQIA-UJZFSRJTSA-N	C19H30O	(1S,12S)-2,2,8,11,11-pentamethyl-6-oxatetracyclo[10.2.1.0(1,10).0(4,9)]pentadec-4(9)-ene	CC1COCC2=C1C1C(C)(C)[C@H]3CC[C@@]1(C3)C(C)(C)C2	274.44090				patent	WO2007030963;	;formula	C19H30O
chebi:37889				(1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid		InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m1/s1	(1S,2R)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylic acid	PUCYIVFXTPWJDD-VDTYLAMSSA-N	cis-(-)-1,6-dihydroxy-2,4-cyclohexadiene-1-carboxylic acid	(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid	156.13602	O[C@@H]1C=CC=C[C@@]1(O)C(O)=O	C7H8O4		chebi:18340		beilstein	7369721;	;cas	32359-20-9;	;formula	C7H8O4
chebi:112629				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide		InChI=1S/C26H34N6O5/c1-18-14-31(19(2)16-33)25(34)10-7-11-32-21(13-27-29-32)17-36-24(18)15-30(3)26(35)22-12-23(37-28-22)20-8-5-4-6-9-20/h4-6,8-9,12-13,18-19,24,33H,7,10-11,14-17H2,1-3H3/t18-,19-,24+/m0/s1	510.586	C26H34N6O5	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)[C@@H](C)CO	DZRIWTKXHLXUTO-AXHZCLLHSA-N		chebi:24995		lincs	LSM-24039;	;formula	C26H34N6O5
chebi:1447				3-acylpyruvic acid		C4H3O4R	OC(=O)C(=O)CC([*])=O		chebi:35951		formula	C4H3O4R
chebi:118412				1-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea		C20H27N3O6	COC1=CC=CC(=C1)NC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)N3CCOCC3	405.446	InChI=1S/C20H27N3O6/c1-27-15-4-2-3-14(11-15)21-20(26)22-17-6-5-16(29-18(17)13-24)12-19(25)23-7-9-28-10-8-23/h2-6,11,16-18,24H,7-10,12-13H2,1H3,(H2,21,22,26)/t16-,17+,18-/m1/s1	DEUGGSUTAOAWFI-FGTMMUONSA-N				lincs	LSM-29861;	;formula	C20H27N3O6
chebi:55337				all-trans-polyprenyl diphosphate		C5H12O7P2(C5H8)n	alpha-(3-methylbut-2-en-1-yl)-omega-{[hydroxy(phosphonooxy)phosphoryl]oxy}poly[(2E)-2-methylbut-2-ene-1,4-diyl]	Polyprenyl diphosphate	trans-Polyisopentenyldiphosphate	Polyisopentenyldiphosphate	Polyisopentenylpyrophosphate		chebi:37531		kegg	C05847;	;formula	C5H12O7P2(C5H8)n;	;lipid_maps_instance	LMPR0102010001
chebi:111289				8-methoxy-4-oxo-1H-quinoline-2-carboxylic acid methyl ester		233.221	JFWIAQNNAPXWLS-UHFFFAOYSA-N	COC1=CC=CC2=C1NC(=CC2=O)C(=O)OC	InChI=1S/C12H11NO4/c1-16-10-5-3-4-7-9(14)6-8(12(15)17-2)13-11(7)10/h3-6H,1-2H3,(H,13,14)	C12H11NO4				lincs	LSM-22745;	;formula	C12H11NO4
chebi:64782				(+)-artemisinate		artemisinate	PLQMEXSCSAIXGB-SAXRGWBVSA-M	[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)C([O-])=O	2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoate	233.32600	C15H21O2	(+)-artemisinate	InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/p-1/t10-,12+,13+,14+/m1/s1		chebi:35757		formula	C15H21O2
chebi:117324				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		CMSFJVGZZAIMOJ-DPQLKAKJSA-N	454.516	InChI=1S/C25H30N2O6/c1-31-15-24(30)27-17-7-8-21-19(11-17)20-12-18(32-22(14-28)25(20)33-21)13-23(29)26-10-9-16-5-3-2-4-6-16/h2-8,11,18,20,22,25,28H,9-10,12-15H2,1H3,(H,26,29)(H,27,30)/t18-,20+,22-,25-/m1/s1	C25H30N2O6	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCCC4=CC=CC=C4				lincs	LSM-28773;	;formula	C25H30N2O6
chebi:122798				N-[(4S,7R,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C	C26H39N3O5	InChI=1S/C26H39N3O5/c1-6-7-24(30)27-20-10-11-22-21(13-20)26(32)28(4)15-23(33-5)17(2)14-29(18(3)16-34-22)25(31)12-19-8-9-19/h10-11,13,17-19,23H,6-9,12,14-16H2,1-5H3,(H,27,30)/t17-,18+,23-/m1/s1	MQBPYFVBIBWVKN-IEGUWTFLSA-N	473.606		chebi:24995		lincs	LSM-34241;	;formula	C26H39N3O5
chebi:128695				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		VXKDMLCNRLNBMM-VHSZZVNMSA-N	539.667	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	C29H41N5O5	InChI=1S/C29H41N5O5/c1-21-17-34(22(2)20-35)29(37)25-16-24(31-28(36)8-11-33-12-14-38-15-13-33)4-5-26(25)39-27(21)19-32(3)18-23-6-9-30-10-7-23/h4-7,9-10,16,21-22,27,35H,8,11-15,17-20H2,1-3H3,(H,31,36)/t21-,22+,27+/m1/s1				lincs	LSM-40249;	;formula	C29H41N5O5
chebi:124466				4-[[[(2R,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid		483.601	C27H37N3O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@@H](C)CO	AULWKOGNKWVKDZ-MHPIHPPYSA-N	InChI=1S/C27H37N3O5/c1-18-14-30(19(2)17-31)26(32)13-22-12-23(28(3)4)10-11-24(22)35-25(18)16-29(5)15-20-6-8-21(9-7-20)27(33)34/h6-12,18-19,25,31H,13-17H2,1-5H3,(H,33,34)/t18-,19-,25-/m0/s1		chebi:22723		lincs	LSM-35908;	;formula	C27H37N3O5
chebi:82685				Mo(=O)(=S)-molybdopterin cofactor(2-)		thio-molybdopterin cofactor	QNGJROMMAHOOFQ-JSUDGWJLSA-J	C10H10MoN5O7PS3	MoOS(OH)Dtpp-mP(2-)	molybdenum cofactor (sulfide)(2-)	{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(4-) phosphate}(oxo)thioxomolybdate(2-)	535.33000	InChI=1S/C10H14N5O6PS2.Mo.O.S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;+2;;/p-4/t2-,3+,9-;;;/m1.../s1	Nc1nc2N[C@@H]3O[C@H](COP([O-])([O-])=O)C4=C(S[Mo](=O)(=S)S4)[C@@H]3Nc2c(=O)[nH]1	moco (sulfide)(2-)				pmid	15561708	18258600;	;formula	C10H10MoN5O7PS3;	;metacyc	CPD-8124
chebi:34738				Epimestrol		Epimestrol	302.409	InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18-,19+/m1/s1	UHQGCIIQUZBJAE-RRQVMCLOSA-N	3-Methoxy-17-epiestriol	3-Methoxyestra-1,3,5(10)-triene-16alpha,17alpha-diol	C19H26O3	COc1ccc2[C@H]3CC[C@]4(C)[C@H](O)[C@H](O)C[C@H]4[C@@H]3CCc2c1				cas	7004-98-0;	;kegg	D04021	C14593;	;formula	C19H26O3
chebi:121363				N-[4-[(1,2-dimethyl-5-indolyl)methylsulfamoyl]phenyl]acetamide		C19H21N3O3S	CC1=CC2=C(N1C)C=CC(=C2)CNS(=O)(=O)C3=CC=C(C=C3)NC(=O)C	InChI=1S/C19H21N3O3S/c1-13-10-16-11-15(4-9-19(16)22(13)3)12-20-26(24,25)18-7-5-17(6-8-18)21-14(2)23/h4-11,20H,12H2,1-3H3,(H,21,23)	WXVMMMZUPCYHGP-UHFFFAOYSA-N	371.455		chebi:35358		lincs	LSM-32806;	;formula	C19H21N3O3S
chebi:111725				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO	InChI=1S/C31H44N4O6/c1-22-18-35(23(2)21-36)31(38)27-17-25(32-30(37)11-12-34-13-15-40-16-14-34)7-10-28(27)41-29(22)20-33(3)19-24-5-8-26(39-4)9-6-24/h5-10,17,22-23,29,36H,11-16,18-21H2,1-4H3,(H,32,37)/t22-,23-,29+/m0/s1	C31H44N4O6	568.705	WZMFZVAQVUXYGZ-SBZVUBOMSA-N				lincs	LSM-23139;	;formula	C31H44N4O6
chebi:125336				N-[1,4-dioxo-3-(4-phenyl-1-piperazinyl)-2-naphthalenyl]benzamide		KPBWCZNRGRIOMM-UHFFFAOYSA-N	C1CN(CCN1C2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)NC(=O)C5=CC=CC=C5	C27H23N3O3	InChI=1S/C27H23N3O3/c31-25-21-13-7-8-14-22(21)26(32)24(23(25)28-27(33)19-9-3-1-4-10-19)30-17-15-29(16-18-30)20-11-5-2-6-12-20/h1-14H,15-18H2,(H,28,33)	437.491				lincs	LSM-36808;	;formula	C27H23N3O3
chebi:16381		chebi:37072	chebi:4426	chebi:14121		2'-deoxyribonucleoside 5'-triphosphate		Deoxynucleoside triphosphate	2'-deoxynucleoside 5'-(tetrahydrogen triphosphate)	C5H12O12P3R	O[C@H]1C[C@H]([*])O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O	357.06290	2'-deoxyribonucleoside 5'-triphosphates		chebi:37016		kegg	C00677;	;formula	C5H12O12P3R
chebi:109733				2-[[3-(5-methyl-2-furanyl)-1-oxopropyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester		345.347	WPNRKSLKGMWAJF-UHFFFAOYSA-N	C18H19NO6	CC1=CC=C(O1)CCC(=O)NC2=C(C=CC(=C2)C(=O)OC)C(=O)OC	InChI=1S/C18H19NO6/c1-11-4-6-13(25-11)7-9-16(20)19-15-10-12(17(21)23-2)5-8-14(15)18(22)24-3/h4-6,8,10H,7,9H2,1-3H3,(H,19,20)		chebi:48470		lincs	LSM-21161;	;formula	C18H19NO6
chebi:103739				(8R,9R)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C25H37N5O5	InChI=1S/C25H37N5O5/c1-18-13-29(19(2)16-31)25(32)5-4-8-30-21(12-26-27-30)17-35-24(18)15-28(3)14-20-6-7-22-23(11-20)34-10-9-33-22/h6-7,11-12,18-19,24,31H,4-5,8-10,13-17H2,1-3H3/t18-,19-,24+/m1/s1	KKGFASYBCNAVFA-IECBHUPTSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)[C@H](C)CO	487.593		chebi:24995		lincs	LSM-15083;	;formula	C25H37N5O5
chebi:127516				2-(dimethylamino)-1-[(1R)-1-(hydroxymethyl)-7-methoxy-2-methyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		400.515	InChI=1S/C22H32N4O3/c1-24(2)12-19(28)26-9-7-22(8-10-26)14-25(3)18(13-27)21-20(22)16-6-5-15(29-4)11-17(16)23-21/h5-6,11,18,23,27H,7-10,12-14H2,1-4H3/t18-/m0/s1	C22H32N4O3	CN1CC2(CCN(CC2)C(=O)CN(C)C)C3=C([C@@H]1CO)NC4=C3C=CC(=C4)OC	JDLNVBUVHOBJMI-SFHVURJKSA-N				lincs	LSM-39074;	;formula	C22H32N4O3
chebi:50652				amodiaquine hydrochloride		[H+].[H+].O.O.[Cl-].[Cl-].CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O	4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol dihydrochloride dihydrate	YVNAYSHNIILOJS-UHFFFAOYSA-N	464.81284	InChI=1S/C20H22ClN3O.2ClH.2H2O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19;;;;/h5-12,25H,3-4,13H2,1-2H3,(H,22,23);2*1H;2*1H2	Amodiaquin dihydrochloride dihydrate	Flavoquine	C20H28Cl3N3O3	C20H22ClN3O.2HCl.2H2O				cas	6398-98-7;	;drugbank	DB00613;	;kegg	D02466;	;formula	C20H28Cl3N3O3	C20H22ClN3O.2HCl.2H2O
chebi:94825				(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2R,3R,6S)-3-amino-6-[(1R)-1-aminoethyl]-2-oxanyl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2R,3R,6S)-3-amino-6-(aminomethyl)-2-oxanyl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2R,3R,6S)-3-amino-6-[(1R)-1-(methylamino)ethyl]-2-oxanyl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol		1390.709	InChI=1S/C21H43N5O7.C20H41N5O7.C19H39N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20;1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19;1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h9-20,25-29H,5-8,22-24H2,1-4H3;8-19,25-28H,4-7,21-24H2,1-3H3;8-18,24-27H,3-7,20-23H2,1-2H3/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+;8-,9-,10+,11-,12+,13+,14-,15-,16+,17-,18-,19-,20+;8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m110/s1	NPEFREDMMVQEPL-YJSGWBGLSA-N	C60H123N15O21	C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)N.C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)NC.C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC[C@H](O3)CN)N)N)N)O				lincs	LSM-6037;	;formula	C60H123N15O21
chebi:96990				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid ethyl ester		411.497	OBJUKURLMFMQOH-ZOBUZTSGSA-N	InChI=1S/C19H33N5O5/c1-5-28-19(27)22(4)11-17-14(2)9-24(15(3)12-25)18(26)7-6-8-23-10-16(13-29-17)20-21-23/h10,14-15,17,25H,5-9,11-13H2,1-4H3/t14-,15-,17-/m0/s1	CCOC(=O)N(C)C[C@H]1[C@H](CN(C(=O)CCCN2C=C(CO1)N=N2)[C@@H](C)CO)C	C19H33N5O5		chebi:24995		lincs	LSM-8369;	;formula	C19H33N5O5
chebi:116604				1-(benzenesulfonyl)-3-pyrazolidinone		InChI=1S/C9H10N2O3S/c12-9-6-7-11(10-9)15(13,14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)	C9H10N2O3S	226.254	SFRUXVFIUOZPQP-UHFFFAOYSA-N	C1CN(NC1=O)S(=O)(=O)C2=CC=CC=C2		chebi:35358		lincs	LSM-28059;	;formula	C9H10N2O3S
chebi:132019				16-HETE(1-)		16-hydroxyarachidonate	(5Z,8Z,11Z,14Z)-16-hydroxyicosa-5,8,11,14-tetraenoate	C20H31O3	(5Z,8Z,11Z,14Z)-16-hydroxyicosatetraenoate	16-hydroxy -(5Z,8Z,11Z,14Z)-eicosatetraenoate	16-hydroxy -(5Z,8Z,11Z,14Z)-icosatetraenoate	(all-cis)-16-hydroxy-5,8,11,14-eicosatetraenoate	(all-cis)-16-hydroxy-5,8,11,14-icosatetraenoate	C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\C(CCCC)O)CC(=O)[O-]	JEKNPVYFNMZRJG-UFINWASNSA-M	InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14-	319.459	(5Z,8Z,11Z,14Z)-16-hydroxyeicosatetraenoate		chebi:131858		pmid	15041462;	;formula	C20H31O3
chebi:132247				(-)-DCA-CL		C20H18O7	(2E)-3-[(2R,3R)-3-formyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid	InChI=1S/C20H18O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-10,14,19,22H,1-2H3,(H,23,24)/b6-3+/t14-,19+/m1/s1	WJCNWNKOLJMKJE-WARYXCEBSA-N	(-)-dehydrodiconiferyl acid aldehyde	C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2C=O)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O	370.353		chebi:17478	chebi:25235	chebi:79020		pmid	26362985;	;formula	C20H18O7;	;metacyc	CPD-17078
chebi:43533		chebi:43530	chebi:36593		1,5,5-trimethylpyrrolidin-2-one		1,5,5-trimethylpyrrolidin-2-one	1-METHYL-2-OXY-5,5-DIMETHYL PYRROLIDINE	YARDEGUIPATLSG-UHFFFAOYSA-N	C7H13NO	127.18420	InChI=1S/C7H13NO/c1-7(2)5-4-6(9)8(7)3/h4-5H2,1-3H3	CN1C(=O)CCC1(C)C		chebi:74223		beilstein	109346;	;drugbank	DB03968;	;pdbechem	IP4;	;reaxys	109346;	;formula	C7H13NO	127.18420
chebi:91307				(20S,23,24)-trihydroxyvitamin D3		MRYORDBNMGSEIJ-DDVDNJBSSA-N	C27H44O4	20S,23,24-trihydroxycholecalciferol	20S,23,24-trihydroxyvitamin D3	432.637	InChI=1S/C27H44O4/c1-17(2)25(30)23(29)16-27(5,31)24-13-12-22-19(7-6-14-26(22,24)4)9-10-20-15-21(28)11-8-18(20)3/h9-10,17,21-25,28-31H,3,6-8,11-16H2,1-2,4-5H3/b19-9+,20-10-/t21-,22-,23?,24-,25?,26-,27-/m0/s1	(3S,5Z,7E)-9,10-secocholesta-5,7,10-triene-3,20,23,24-tetrol	20S,23,24(OH)3D3	C1[C@]2([C@](/C(=C/C=C/3\\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC(C(C(C)C)O)O)O)[H])[H])C				reaxys	28472928;	;formula	C27H44O4;	;pmid	25727742
chebi:86713				lignin cw compound-2017		716.283276848	C40H44O12	COC=1C=CC(=CC1OC)[C@H]([C@H](CO)OC=2C=CC(\\C=C\\CO)=CC2OC)OC=3C=CC(=CC3OC)[C@@H]4[C@@H](CO)C=5C=C(/C=C/O)C=C(C5O4)OC	JFKXOTIDPYJTIM-TYRGZMJASA-N	InChI=1S/C40H44O12/c1-45-30-12-9-27(21-34(30)47-3)39(37(23-44)50-31-11-8-24(7-6-15-41)18-33(31)46-2)51-32-13-10-26(20-35(32)48-4)38-29(22-43)28-17-25(14-16-42)19-36(49-5)40(28)52-38/h6-14,16-21,29,37-39,41-44H,15,22-23H2,1-5H3/b7-6+,16-14+/t29-,37-,38+,39+/m0/s1				formula	C40H44O12
chebi:93149				LSM-3463		381.376	C21H17F2N3O2	CC1(C2=C(C[C@H]3N1C(=O)N(C3=O)C4=C(C=CC(=C4)F)F)C5=CC=CC=C5N2)C	GIJJBPWORLUXCK-QGZVFWFLSA-N	InChI=1S/C21H17F2N3O2/c1-21(2)18-13(12-5-3-4-6-15(12)24-18)10-17-19(27)25(20(28)26(17)21)16-9-11(22)7-8-14(16)23/h3-9,17,24H,10H2,1-2H3/t17-/m1/s1				lincs	LSM-3463;	;formula	C21H17F2N3O2
chebi:107952				N-(2-hydroxyethyl)-1-(5-nitro-2-furanyl)methanimine oxide		QSWZUVFMUIEHAG-UHFFFAOYSA-N	200.149	C7H8N2O5	C1=C(OC(=C1)[N+](=O)[O-])C=[N+](CCO)[O-]	InChI=1S/C7H8N2O5/c10-4-3-8(11)5-6-1-2-7(14-6)9(12)13/h1-2,5,10H,3-4H2				lincs	LSM-19329;	;formula	C7H8N2O5
chebi:108670				(2S,3S)-10-amino-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one		307.389	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N)O[C@@H]1CNC)[C@H](C)CO	CZXYLKJVFUIZEK-MISXGVKJSA-N	InChI=1S/C16H25N3O3/c1-10-8-19(11(2)9-20)16(21)12-5-4-6-13(17)15(12)22-14(10)7-18-3/h4-6,10-11,14,18,20H,7-9,17H2,1-3H3/t10-,11+,14+/m0/s1	C16H25N3O3		chebi:35618		lincs	LSM-20069;	;formula	C16H25N3O3
chebi:42894				alpha-D-glucopyranosyl-(1->3)-alpha-D-fructofuranosyl alpha-D-galactopyranoside		QWIZNVHXZXRPDR-GORMUSACSA-N	InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9+,10-,11+,12+,13-,14-,15+,16-,17-,18-/m1/s1	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@]2(CO)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	alpha-D-glucopyranosyl-(1->3)-alpha-D-fructofuranosyl alpha-D-galactopyranoside	C18H32O16	504.43708				pdbechem	GFG;	;formula	C18H32O16
chebi:128496				1-[(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		CC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=CC=C5Cl	JSXHTEDYJARPFB-NRFANRHFSA-N	C24H26ClN3O3	439.935	InChI=1S/C24H26ClN3O3/c1-15(30)28-13-24(14-28)12-27(10-16-5-3-4-6-19(16)25)21(11-29)23-22(24)18-8-7-17(31-2)9-20(18)26-23/h3-9,21,26,29H,10-14H2,1-2H3/t21-/m0/s1				lincs	LSM-40050;	;formula	C24H26ClN3O3
chebi:126586				3-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-thiazolylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		448.582	C25H28N4O2S	CN(C)C(=O)C1=CC=CC(=C1)C2=CC3=C(C=C2)N[C@@H]([C@H]4[C@@H]3N(CC4)CC5=NC=CS5)CO	InChI=1S/C25H28N4O2S/c1-28(2)25(31)18-5-3-4-16(12-18)17-6-7-21-20(13-17)24-19(22(15-30)27-21)8-10-29(24)14-23-26-9-11-32-23/h3-7,9,11-13,19,22,24,27,30H,8,10,14-15H2,1-2H3/t19-,22+,24-/m0/s1	KJPRLQVAZHXAED-KWOQKUFVSA-N				lincs	LSM-38150;	;formula	C25H28N4O2S
chebi:49081				6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid		InChI=1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)	6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid	UMYDVEVERVKIFT-UHFFFAOYSA-N	NC(CC1=CC2=C(NC(CC2C(O)=O)C(O)=O)C(=O)C1=O)C(O)=O	6-(2-Amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid	C14H14N2O8	338.26964		chebi:27093	chebi:25622		kegg	C15599;	;formula	C14H14N2O8
chebi:118604				2-[(2S,3S,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide		CN(C)CCCNC(=O)C[C@@H]1C=C[C@@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2	InChI=1S/C19H29N3O5S/c1-22(2)12-6-11-20-19(24)13-15-9-10-17(18(14-23)27-15)21-28(25,26)16-7-4-3-5-8-16/h3-5,7-10,15,17-18,21,23H,6,11-14H2,1-2H3,(H,20,24)/t15-,17-,18+/m0/s1	ISYSKPLJKWXOBQ-RYQLBKOJSA-N	C19H29N3O5S	411.517		chebi:35358		lincs	LSM-30053;	;formula	C19H29N3O5S
chebi:69969				8alpha-hydroxylabda-13(16),14-dien-19-yl-cis-4-hydroxycinnamate		[H][C@@]12CC[C@@](C)(O)[C@H](CCC(=C)C=C)[C@@]1(C)CCC[C@]2(C)COC(=O)\\C=C/c1ccc(O)cc1	InChI=1S/C29H40O4/c1-6-21(2)8-14-25-28(4)18-7-17-27(3,24(28)16-19-29(25,5)32)20-33-26(31)15-11-22-9-12-23(30)13-10-22/h6,9-13,15,24-25,30,32H,1-2,7-8,14,16-20H2,3-5H3/b15-11-/t24-,25+,27+,28-,29+/m0/s1	LXORINFASUBZBQ-DEYDKXAOSA-N	C29H40O4	452.62550				pmid	21226514;	;formula	C29H40O4
chebi:120101				N-[(2R,3S,6S)-6-[2-[[(2-fluorophenyl)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide		C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)C2=CC=CC=C2F)CO)NC(=O)C3=NC=CN=C3	C20H23FN4O4	NKWQDAXEZMPWOL-OWQGQXMQSA-N	InChI=1S/C20H23FN4O4/c21-15-4-2-1-3-14(15)19(27)24-8-7-13-5-6-16(18(12-26)29-13)25-20(28)17-11-22-9-10-23-17/h1-4,9-11,13,16,18,26H,5-8,12H2,(H,24,27)(H,25,28)/t13-,16-,18-/m0/s1	402.420				lincs	LSM-31544;	;formula	C20H23FN4O4
chebi:33469				phosphide(1-)		FFZANLXOAFSSGC-UHFFFAOYSA-N	P	P(-)	[P-]	phosphorus anion	InChI=1S/P/q-1	phosphide(1-)	30.97376		chebi:33466		cas	16050-72-9;	;formula	P
chebi:42997				(2S)-1-(dimethylamino)-3-(4-\{[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino\}phenoxy)propan-2-ol		[H]O[C@]([H])(C([H])([H])Oc1c([H])c([H])c(N([H])c2nc([H])c([H])c(n2)-c2c(nc3c([H])c([H])c([H])c([H])n23)C([H])([H])[H])c([H])c1[H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]	C23H26N6O2	InChI=1S/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h4-13,18,30H,14-15H2,1-3H3,(H,24,26,27)/t18-/m0/s1	(2S)-1-(dimethylamino)-3-(4-{[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino}phenoxy)propan-2-ol	418.49178	1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENOXY)PROPAN-2-OL	VCPXSBULBDYRLT-SFHVURJKSA-N				pdbechem	HDY;	;formula	C23H26N6O2
chebi:31991				phenol red		Oc1ccc(cc1)C1(OS(=O)(=O)c2ccccc12)c1ccc(O)cc1	InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H	Phenol red	3,3-bis(p-hydroxyphenyl)-3H-2,1-benzoxathiole 1,1-dioxide	4,4'-(3H-2,1-benzoxathiol-3-ylidene)bisphenol S,S-dioxide	4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)diphenol	BELBBZDIHDAJOR-UHFFFAOYSA-N	alpha-hydroxy-alpha,alpha-bis(p-hydroxyphenyl)-o-toluenesulfonic acid gamma-sultone	Phenolsulfonphthalein	C19H14O5S	354.37600	PSP		chebi:38094		cas	143-74-8;	;beilstein	326470;	;kegg	C12600	D01200;	;formula	C19H14O5S
chebi:47012				beta-L-ribopyranose		SRBFZHDQGSBBOR-FCAWWPLPSA-N	beta-L-ribopyranose	150.12990	O[C@H]1CO[C@H](O)[C@@H](O)[C@H]1O	InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m0/s1	C5H10O5		chebi:47010		beilstein	2039536;	;gmelin	1043747;	;formula	C5H10O5;	;reaxys	2039536
chebi:73366				Ala-Leu-Leu-Ser		402.48580	L-Ala-L-Leu-L-Leu-L-Ser	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(O)=O	ZKEHTYWGPMMGBC-XUXIUFHCSA-N	InChI=1S/C18H34N4O6/c1-9(2)6-12(20-15(24)11(5)19)16(25)21-13(7-10(3)4)17(26)22-14(8-23)18(27)28/h9-14,23H,6-8,19H2,1-5H3,(H,20,24)(H,21,25)(H,22,26)(H,27,28)/t11-,12-,13-,14-/m0/s1	A-L-L-S	L-alanyl-L-leucyl-L-leucyl-L-serine	C18H34N4O6	ALLS		chebi:48030		reaxys	8516875;	;formula	C18H34N4O6
chebi:132374				29-hydroxyfriedelan-3-one		NAOCHKKFDYTOII-MGIZKUGISA-N	(4R,4aS,6aS,6bR,8aS,11R,12aR,12bS,14aS,14bS)-11-(hydroxymethyl)-4,4a,6b,8a,11,12b,14a-heptamethylicosahydropicen-3(2H)-one	29-hydroxy-3-friedelanone	friedelane-3-one-29-ol	[C@@]12(CC[C@]3([C@](CCC([C@@H]3C)=O)([H])[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@](C)(CO)CC5)[H])C)C)C)C)C)[H]	InChI=1S/C30H50O2/c1-20-21(32)8-9-22-27(20,4)11-10-23-28(22,5)15-17-30(7)24-18-25(2,19-31)12-13-26(24,3)14-16-29(23,30)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+,30-/m0/s1	C30H50O2	(-)-29-Hydroxyfriedelan-3-one	442.718	29-hydroxyfriedelin		chebi:15734	chebi:36130		cas	39903-21-4;	;knapsack	C00036478;	;pmid	17972583	11270725;	;formula	C30H50O2;	;reaxys	4883441
chebi:90816				pentamannose phosphate polysaccharide		(C30H51O28P)n.H2O	PMP	[6P)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-D-Manp-(1->]n	[6-O-PO3H2)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-D-Manp-(1->]n	0.0				pmid	26503547	9720238;	;formula	(C30H51O28P)n.H2O
chebi:127975				N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylmethanesulfonamide		C18H28N2O4S	CCC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CN(C(C)C)S(=O)(=O)C	InChI=1S/C18H28N2O4S/c1-5-17(22)20-15(11-19(13(2)3)25(4,23)24)18(16(20)12-21)14-9-7-6-8-10-14/h6-10,13,15-16,18,21H,5,11-12H2,1-4H3/t15-,16+,18-/m1/s1	XIPGPWYGMVQVNH-SOLBZPMBSA-N	368.493				lincs	LSM-39531;	;formula	C18H28N2O4S
chebi:116248				N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(dimethylsulfamoyl)benzamide		MDHGRLQRUCJZPE-UHFFFAOYSA-N	372.443	C18H20N4O3S	InChI=1S/C18H20N4O3S/c1-12(17-20-15-9-4-5-10-16(15)21-17)19-18(23)13-7-6-8-14(11-13)26(24,25)22(2)3/h4-12H,1-3H3,(H,19,23)(H,20,21)	CC(C1=NC2=CC=CC=C2N1)NC(=O)C3=CC(=CC=C3)S(=O)(=O)N(C)C		chebi:35358		lincs	LSM-27703;	;formula	C18H20N4O3S
chebi:46563				2'-deoxyzebularine 5'-phosphate		KOQACCDGALTLCX-XLPZGREQSA-N	ZEBULARINE	1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)pyrimidin-2(1H)-one	InChI=1S/C9H13N2O7P/c12-6-4-8(11-3-1-2-10-9(11)13)18-7(6)5-17-19(14,15)16/h1-3,6-8,12H,4-5H2,(H2,14,15,16)/t6-,7+,8+/m0/s1	O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cccnc1=O	C9H13N2O7P	292.18256	1-(2-deoxy-5-O-phosphono-beta-D-ribosyl)pyrimidin-2(1H)-one		chebi:36995		pdbechem	Z;	;formula	C9H13N2O7P
chebi:118621				N-[2-[(2R,5S,6R)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide		AWOFXEOJWLHGJO-XUWXXGDYSA-N	C20H23F2N5O4	InChI=1S/C20H23F2N5O4/c21-12-1-3-14(22)16(9-12)27-20(30)26-15-4-2-13(31-18(15)11-28)5-6-25-19(29)17-10-23-7-8-24-17/h1,3,7-10,13,15,18,28H,2,4-6,11H2,(H,25,29)(H2,26,27,30)/t13-,15+,18+/m1/s1	435.425	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)C2=NC=CN=C2)CO)NC(=O)NC3=C(C=CC(=C3)F)F				lincs	LSM-30070;	;formula	C20H23F2N5O4
chebi:130240				[(1R,2aS,8bS)-2-(4-oxanylmethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol		C1COCCC1CN2[C@@H]3CNC4=CC=CC=C4[C@@H]3[C@@H]2CO	C17H24N2O2	InChI=1S/C17H24N2O2/c20-11-16-17-13-3-1-2-4-14(13)18-9-15(17)19(16)10-12-5-7-21-8-6-12/h1-4,12,15-18,20H,5-11H2/t15-,16+,17+/m1/s1	QQTYRLGWWFXAQY-IKGGRYGDSA-N	288.385				lincs	LSM-41789;	;formula	C17H24N2O2
chebi:105087				acetic acid [2-[2-(1-oxo-3-phenylprop-2-enyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl] ester		NBHUZZWIEJRLIX-UHFFFAOYSA-N	CC(=O)OC1=CC=CC=C1C2=NN(C(C2)C3=CC=CC=C3)C(=O)C=CC4=CC=CC=C4	C26H22N2O3	410.465	InChI=1S/C26H22N2O3/c1-19(29)31-25-15-9-8-14-22(25)23-18-24(21-12-6-3-7-13-21)28(27-23)26(30)17-16-20-10-4-2-5-11-20/h2-17,24H,18H2,1H3				lincs	LSM-16450;	;formula	C26H22N2O3
chebi:76282				suberate(2-)		[O-]C(=O)CCCCCCC([O-])=O	InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)/p-2	octanedioate	octanedioate(2-)	suberate	C8-DCA(2-)	TYFQFVWCELRYAO-UHFFFAOYSA-L	C8H12O4	172.17850		chebi:133291	chebi:132953	chebi:28965		reaxys	3905392;	;formula	C8H12O4;	;metacyc	CPD0-1264
chebi:129736				(1S,2aS,8bS)-1-(hydroxymethyl)-2-[2-(4-morpholinyl)-1-oxoethyl]-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		BIVWTSHLSFNMQV-GGPKGHCWSA-N	InChI=1S/C21H30N4O4/c1-2-7-22-21(28)24-12-17-20(15-5-3-4-6-16(15)24)18(14-26)25(17)19(27)13-23-8-10-29-11-9-23/h3-6,17-18,20,26H,2,7-14H2,1H3,(H,22,28)/t17-,18-,20+/m1/s1	C21H30N4O4	402.488	CCCNC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)CN3CCOCC3)CO)C4=CC=CC=C41				lincs	LSM-41287;	;formula	C21H30N4O4
chebi:112653				(8R,9S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C23H41N5O3	InChI=1S/C23H41N5O3/c1-18-12-28(19(2)16-29)23(30)10-7-11-27-14-21(24-25-27)17-31-22(18)15-26(3)13-20-8-5-4-6-9-20/h14,18-20,22,29H,4-13,15-17H2,1-3H3/t18-,19+,22-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3CCCCC3)N=N2)[C@@H](C)CO	435.604	ZIMKOTFORJXDIC-XQBPLPMBSA-N		chebi:24995		lincs	LSM-24063;	;formula	C23H41N5O3
chebi:118749				N-(cyclopropylmethyl)-2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[(1-methyl-4-imidazolyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		CN1C=C(N=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3CC3	JWTJGHMNSRUWKB-MJBXVCDLSA-N	InChI=1S/C16H24N4O5S/c1-20-8-16(18-10-20)26(23,24)19-13-5-4-12(25-14(13)9-21)6-15(22)17-7-11-2-3-11/h4-5,8,10-14,19,21H,2-3,6-7,9H2,1H3,(H,17,22)/t12-,13+,14-/m0/s1	384.452	C16H24N4O5S				lincs	LSM-30198;	;formula	C16H24N4O5S
chebi:79164				(2E)-12-hydroxydodec-2-enoic acid		RILFOORPZLBCJK-CSKARUKUSA-N	214.30130	(2E)-12-hydroxydodec-2-enoic acid	OCCCCCCCCC\\C=C\\C(O)=O	C12H22O3	InChI=1S/C12H22O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h8,10,13H,1-7,9,11H2,(H,14,15)/b10-8+		chebi:59202	chebi:79020	chebi:59554	chebi:10615	chebi:131869		reaxys	1907998;	;formula	C12H22O3
chebi:16269		chebi:7074	chebi:12423	chebi:21452		N,N-dimethylaniline		Dimethylaminobenzene	InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3	Dimethylaniline	CN(C)c1ccccc1	N,N-Dimethylaniline	N,N-dimethylaniline	121.17968	N,N-Dimethylphenylamine	N,N-Dimethylbenzenamine	C8H11N	Dimethylphenylamine	JLTDJTHDQAWBAV-UHFFFAOYSA-N	N,N-Dimethylbenzeneamine	N,N-Dimethyl-N-phenylamine		chebi:32876		wikipedia	Dimethylaniline;	;kegg	C02846;	;hmdb	HMDB01020;	;formula	C8H11N;	;cas	121-69-7;	;metacyc	NN-DIMETHYLANILINE;	;pmid	24315030;	;reaxys	507140
chebi:132859				viscumneoside V		HUBUCUOTSSVULF-UZTVYBTHSA-N	OC=1C=CC(=CC1OC)[C@H]2OC3=CC(=CC(=C3C(C2)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5OC[C@@]([C@@]5([H])O)(CO[C@@H]6OC[C@@]([C@@]6([H])O)(CO)O)O	C32H40O19	homoeriodictyol-7-beta-D-apiosyl(1->5)-beta-D-apiosyl(1->2)-beta-D-glucopyranoside	728.650	(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-[(2S,3R,4R)-4-({[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-beta-D-glucopyranoside	InChI=1S/C32H40O19/c1-44-19-4-13(2-3-15(19)35)18-7-17(37)22-16(36)5-14(6-20(22)49-18)48-28-25(24(39)23(38)21(8-33)50-28)51-30-27(41)32(43,12-47-30)11-46-29-26(40)31(42,9-34)10-45-29/h2-6,18,21,23-30,33-36,38-43H,7-12H2,1H3/t18-,21+,23+,24-,25+,26-,27-,28+,29-,30-,31+,32+/m0/s1		chebi:133718	chebi:72730	chebi:22798		formula	C32H40O19;	;lipid_maps_instance	LMPK12140437;	;cas	119016-92-1;	;pmid	12027732	3254039;	;knapsack	C00008443;	;reaxys	23589040
chebi:94752				5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoic acid		275.257	C1=CC(=C(C=C1NCC2=C(C=CC(=C2)O)O)C(=O)O)O	C14H13NO5	LULATDWLDJOKCX-UHFFFAOYSA-N	InChI=1S/C14H13NO5/c16-10-2-4-12(17)8(5-10)7-15-9-1-3-13(18)11(6-9)14(19)20/h1-6,15-18H,7H2,(H,19,20)				lincs	LSM-5864;	;formula	C14H13NO5
chebi:108591				8-chloro-6-(4-methyl-1-piperazinyl)benzo[b][1,4]benzothiazepine		343.875	CN1CCN(CC1)C2=NC3=CC=CC=C3SC4=C2C=C(C=C4)Cl	InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3	KAAZGXDPUNNEFN-UHFFFAOYSA-N	C18H18ClN3S				lincs	LSM-19970;	;formula	C18H18ClN3S
chebi:132500				fatty acid 16:4		FA 16:4	C(=O)(O)*	45.017	free fatty acid 16:4	C16H24O2		chebi:35366		formula	C16H24O2
chebi:109267				2-[[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-oxo-5-isoquinolinyl]oxy]acetic acid ethyl ester		InChI=1S/C23H22N2O5/c1-2-29-22(27)15-30-20-9-5-7-18-17(20)11-12-24(23(18)28)14-21(26)25-13-10-16-6-3-4-8-19(16)25/h3-9,11-12H,2,10,13-15H2,1H3	CCOC(=O)COC1=CC=CC2=C1C=CN(C2=O)CC(=O)N3CCC4=CC=CC=C43	C23H22N2O5	406.432	HIOQZVKOEGYGAK-UHFFFAOYSA-N				lincs	LSM-20664;	;formula	C23H22N2O5
chebi:98622				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(3-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(4-morpholinyl)propyl]acetamide		541.660	InChI=1S/C25H39N3O8S/c1-33-20-4-2-5-22(14-20)37(31,32)28-16-19(29)17-35-18-24-23(28)7-6-21(36-24)15-25(30)26-8-3-9-27-10-12-34-13-11-27/h2,4-5,14,19,21,23-24,29H,3,6-13,15-18H2,1H3,(H,26,30)/t19-,21-,23-,24+/m1/s1	KOAYSPOFMXWQDS-LPHRJVMESA-N	C25H39N3O8S	COC1=CC(=CC=C1)S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)NCCCN4CCOCC4)O		chebi:35358		lincs	LSM-10001;	;formula	C25H39N3O8S
chebi:79203		chebi:85018		1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine		1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoethanolamine	PE(P-18:0/18:1(9Z))	C41H80NO7P	XVYPOHCSLJZFED-QZEVRULJSA-N	InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,36,40H,3-17,19,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b20-18-,36-33-/t40-/m1/s1	PE(P-18:0/18:1)	730.05020	CCCCCCCCCCCCCCCC\\C=C/OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C/CCCCCCCC	(17Z,21R)-27-amino-24-hydroxy-24-oxido-19,23,25-trioxa-24lambda(5)-phosphaheptacos-17-en-21-yl (9Z)-octadec-9-enoate		chebi:17476		hmdb	HMDB11375;	;formula	C41H80NO7P;	;lipid_maps_instance	LMGP02030004
chebi:119256				LSM-30705		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4C)C5=CC=CC=C5N2C)[C@H](C)CO	589.747	C33H39N3O5S	IXIIOBNDFUZJEW-CTVOUCONSA-N	InChI=1S/C33H39N3O5S/c1-22-12-6-11-17-30(22)42(39,40)34(4)19-29-23(2)18-36(24(3)20-37)33(38)32-31(26-14-8-7-13-25(26)21-41-29)27-15-9-10-16-28(27)35(32)5/h6-17,23-24,29,37H,18-21H2,1-5H3/t23-,24+,29+/m0/s1		chebi:46867		lincs	LSM-30705;	;formula	C33H39N3O5S
chebi:108677				1-[(2S,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-cyclohexylurea		621.190	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO	InChI=1S/C30H41ClN4O6S/c1-20-17-35(21(2)19-36)29(37)16-22-15-25(33-30(38)32-24-7-5-4-6-8-24)11-14-27(22)41-28(20)18-34(3)42(39,40)26-12-9-23(31)10-13-26/h9-15,20-21,24,28,36H,4-8,16-19H2,1-3H3,(H2,32,33,38)/t20-,21+,28+/m0/s1	C30H41ClN4O6S	XMVMBOAJKPBQKX-BALWLHIASA-N		chebi:35358		lincs	LSM-20076;	;formula	C30H41ClN4O6S
chebi:120624				1-(2-phenylethyl)-3-[(4-propylcyclohexylidene)amino]thiourea		InChI=1S/C18H27N3S/c1-2-6-15-9-11-17(12-10-15)20-21-18(22)19-14-13-16-7-4-3-5-8-16/h3-5,7-8,15H,2,6,9-14H2,1H3,(H2,19,21,22)/b20-17-	CCCC1CC/C(=N\\NC(=S)NCCC2=CC=CC=C2)/CC1	MGVCRIARJDLWPT-JZJYNLBNSA-N	C18H27N3S	317.494				lincs	LSM-32066;	;formula	C18H27N3S
chebi:8692				Quassin		388.455	Nigakilactone D	C22H28O6	Quassin	COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O	InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1	IOSXSVZRTUWBHC-LBTVDEKVSA-N				cas	76-78-8;	;kegg	C08778;	;knapsack	C00003726;	;formula	C22H28O6
chebi:51779				enynal		enynals		chebi:73474	chebi:51718		
chebi:2608				Aloesin		C19H22O9	394.373	CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1	HKIKAXXIWJHWLY-ZIIYPAMZSA-N	Aloesin	InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1				cas	30861-27-9;	;kegg	C08994;	;knapsack	C00002415;	;formula	C19H22O9
chebi:130921				(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C29H41N3O3	479.655	OBXNPYXUJUBKOK-BCQCSXDESA-N	InChI=1S/C29H41N3O3/c1-20-10-8-9-13-25(20)24-14-26-28(30-15-24)35-27(18-31(4)17-23-11-6-5-7-12-23)21(2)16-32(29(26)34)22(3)19-33/h8-10,13-15,21-23,27,33H,5-7,11-12,16-19H2,1-4H3/t21-,22-,27+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO				lincs	LSM-42469;	;formula	C29H41N3O3
chebi:96656				3-(1,3-benzodioxol-5-yl)-1-[[(4R,5S)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		ZBKDHRFNQBVZSS-IOKPGSKQSA-N	571.687	C29H37N3O7S	InChI=1S/C29H37N3O7S/c1-19-15-32(20(2)17-33)40(35,36)28-12-9-22(21-7-5-4-6-8-21)13-26(28)39-27(19)16-31(3)29(34)30-23-10-11-24-25(14-23)38-18-37-24/h7,9-14,19-20,27,33H,4-6,8,15-18H2,1-3H3,(H,30,34)/t19-,20+,27-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO				lincs	LSM-8035;	;formula	C29H37N3O7S
chebi:64055				4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline		CGS 12066B	InChI=1S/C17H17F3N4/c1-22-7-9-23(10-8-22)16-15-3-2-6-24(15)14-5-4-12(17(18,19)20)11-13(14)21-16/h2-6,11H,7-10H2,1H3	4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline	CN1CCN(CC1)c1nc2cc(ccc2n2cccc12)C(F)(F)F	C17H17F3N4	LXFHSCDLMBZYKY-UHFFFAOYSA-N	334.33890				lincs	LSM-2420;	;pmid	2255331	11224442	11224163	1645675	10607113	3496228	17392733	8223931	7501681	1362158;	;formula	C17H17F3N4;	;reaxys	4206934
chebi:124974				1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[1-oxo-2-(2-pyridinyl)ethyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone		InChI=1S/C28H34N4O4/c1-3-6-24(34)31-13-10-28(11-14-31)18-32(25(35)15-19-7-4-5-12-29-19)23(17-33)27-26(28)21-9-8-20(36-2)16-22(21)30-27/h4-5,7-9,12,16,23,30,33H,3,6,10-11,13-15,17-18H2,1-2H3/t23-/m1/s1	VWMSFQSUXBPVII-HSZRJFAPSA-N	CCCC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)CC5=CC=CC=N5	490.595	C28H34N4O4				lincs	LSM-36434;	;formula	C28H34N4O4
chebi:98760				N-[(5R,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	497.584	InChI=1S/C27H35N3O6/c1-17-14-30(19(3)31)18(2)16-36-24-13-20(28-26(32)21-9-7-8-10-23(21)34-5)11-12-22(24)27(33)29(4)15-25(17)35-6/h7-13,17-18,25H,14-16H2,1-6H3,(H,28,32)/t17-,18+,25+/m1/s1	NNPXJSNOAUXSRD-UZEJHQAJSA-N	C27H35N3O6		chebi:24995		lincs	LSM-10139;	;formula	C27H35N3O6
chebi:49078				(R)-2-hydroxymethylglutaric acid		162.14060	InChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m1/s1	OC[C@@H](CCC(O)=O)C(O)=O	(2R)-2-(hydroxymethyl)pentanedioic acid	C6H10O5	XPQIPNORJZZYPV-SCSAIBSYSA-N		chebi:49077		formula	C6H10O5
chebi:130060				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H]1CNC)[C@@H](C)CO	477.576	C23H31N3O6S	InChI=1S/C23H31N3O6S/c1-15-13-26(16(2)14-27)23(28)19-6-5-7-20(22(19)32-21(15)12-24-3)25-33(29,30)18-10-8-17(31-4)9-11-18/h5-11,15-16,21,24-25,27H,12-14H2,1-4H3/t15-,16+,21-/m1/s1	QOQOLXTVYWSIIG-VWKPWSFCSA-N		chebi:35358		lincs	LSM-41611;	;formula	C23H31N3O6S
chebi:112726				1-[[(5-hex-1-ynyl-2-furanyl)-oxomethyl]amino]-3-phenylurea		InChI=1S/C18H19N3O3/c1-2-3-4-8-11-15-12-13-16(24-15)17(22)20-21-18(23)19-14-9-6-5-7-10-14/h5-7,9-10,12-13H,2-4H2,1H3,(H,20,22)(H2,19,21,23)	C18H19N3O3	CCCCC#CC1=CC=C(O1)C(=O)NNC(=O)NC2=CC=CC=C2	325.362	VZMYQQFTTDQZAS-UHFFFAOYSA-N				lincs	LSM-24136;	;formula	C18H19N3O3
chebi:92220				N-(4,6-dimethyl-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinecarbothioamide		C18H20F3N5S	CC1=CC(=NC(=C1)NC(=S)N2CCN(CC2)C3=NC=C(C=C3)C(F)(F)F)C	395.447	InChI=1S/C18H20F3N5S/c1-12-9-13(2)23-15(10-12)24-17(27)26-7-5-25(6-8-26)16-4-3-14(11-22-16)18(19,20)21/h3-4,9-11H,5-8H2,1-2H3,(H,23,24,27)	HHKPPMSUPATMKP-UHFFFAOYSA-N				lincs	LSM-2265;	;formula	C18H20F3N5S
chebi:94819				3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(phenylmethylene)piperazine-2,5-dione		CC(C)(C)C1=C(N=CN1)C=C2C(=O)NC(=CC3=CC=CC=C3)C(=O)N2	UNRCMCRRFYFGFX-UHFFFAOYSA-N	C19H20N4O2	InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)	336.388				lincs	LSM-6028;	;formula	C19H20N4O2
chebi:92792				6-fluoro-2-(2-methylphenyl)-1,2-benzothiazol-3-one		259.300	C14H10FNOS	InChI=1S/C14H10FNOS/c1-9-4-2-3-5-12(9)16-14(17)11-7-6-10(15)8-13(11)18-16/h2-8H,1H3	CC1=CC=CC=C1N2C(=O)C3=C(S2)C=C(C=C3)F	BUIZTXXZBDUOCR-UHFFFAOYSA-N				lincs	LSM-2998;	;formula	C14H10FNOS
chebi:16089		chebi:20715	chebi:12213	chebi:41952	chebi:2182		6-deoxyerythronolide B		CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C	386.52282	6-DEOXYERYTHRONOLIDE B	HQZOLNNEQAKEHT-IBBGRPSASA-N	(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione	3,5,11-Trihydroxyerythranolid-9-one	InChI=1S/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1	6-deoxyerythronolide B	6-Deoxyerythronolide B	C21H38O6	6,12-Dideoxy-erythronolide A		chebi:23955		pdbechem	DEB;	;kegg	C03240;	;formula	C21H38O6;	;lipid_maps_instance	LMPK04000002;	;cas	15797-36-1;	;drugbank	DB04070
chebi:59891				ureidoacrylate		(Z)-3-ureidoacrylate	129.09410	NC(=O)N\\C=C/C([O-])=O	ureidoacrylate anion	InChI=1S/C4H6N2O3/c5-4(9)6-2-1-3(7)8/h1-2H,(H,7,8)(H3,5,6,9)/p-1/b2-1-	JDSSVQWHYUVDDF-UPHRSURJSA-M	C4H5N2O3	(Z)-3-ureido-2-propenoate		chebi:35757		formula	C4H5N2O3
chebi:89130				PC(20:2(11Z,14Z)/P-18:1(11Z))		[2-({3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	Phosphatidylcholine(20:2n6/18:1n7)	1-Eicosadienoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphocholine	InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,38,41,45H,6-13,15,18,21,23-37,39-40,42-44H2,1-5H3/b16-14-,19-17-,22-20-,41-38-	796.153	C46H86NO7P	Phosphatidylcholine(38:3)	C(C(COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)O/C=C\\CCCCCCCC/C=C\\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(20:2w6/18:1w7)	GPCho(20:2n6/18:1n7)	PC aa C38:3	Lecithin	GPCho(20:2w6/18:1w7)	PC(20:2/18:1)	JWQATZSUGKZPPL-GHQGZNKKSA-N	GPCho(38:3)	PC(20:2w6/18:1w7)	Phosphatidylcholine(20:2/18:1)	GPCho(20:2/18:1)	PC(20:2n6/18:1n7)	PC(38:3)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08359;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H86NO7P;	;pmid	24023812
chebi:83045				dodecenoate		dodecenoates		chebi:59558	chebi:59203	chebi:82680		formula	
chebi:103760				4-[(4R,5S)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		InChI=1S/C29H32FN3O4S/c1-20-16-33(21(2)19-34)38(35,36)29-12-11-25(24-9-7-22(15-31)8-10-24)14-27(29)37-28(20)18-32(3)17-23-5-4-6-26(30)13-23/h4-14,20-21,28,34H,16-19H2,1-3H3/t20-,21-,28-/m1/s1	537.648	PEEJAUXHJGOSQX-UMQWNRPGSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC(=CC=C4)F)[C@H](C)CO	C29H32FN3O4S				lincs	LSM-15104;	;formula	C29H32FN3O4S
chebi:37458				2-phenanthryl hydrogen sulfate		InChI=1S/C14H10O4S/c15-19(16,17)18-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9H,(H,15,16,17)	274.29280	YCNZBVHCFDPEAJ-UHFFFAOYSA-N	C14H10O4S	phenanthren-2-yl hydrogen sulfate	OS(=O)(=O)Oc1ccc2c(ccc3ccccc23)c1	2-phenanthryl hydrogen sulfate		chebi:37457		beilstein	2536510;	;formula	C14H10O4S
chebi:126031				(8R,9R,10R)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		C29H33N3O3	InChI=1S/C29H33N3O3/c1-35-27-12-6-5-11-24(27)30-29(34)31-17-7-8-18-32-25(19-31)28(26(32)20-33)23-15-13-22(14-16-23)21-9-3-2-4-10-21/h2-6,9-16,25-26,28,33H,7-8,17-20H2,1H3,(H,30,34)/t25-,26-,28+/m0/s1	COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC=CC=C5	471.592	GPFODQBHIQYTPG-UNCTUWKVSA-N				lincs	LSM-37598;	;formula	C29H33N3O3
chebi:69797		chebi:3464		catalpol		[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](O)[C@]3([H])O[C@]3(CO)[C@@]12[H]	Catalposide, des-p-hydroxybenzoyl-	InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1	Catalpinoside	LHDWRKICQLTVDL-PZYDOOQISA-N	362.32920	C15H22O10	Catalpol	beta-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl,(1aS-(1a-alpha,1b-beta,2-beta,5a-beta,6-beta,6a-alpha))-				cas	2415-24-9;	;kegg	C09773;	;knapsack	C00003075;	;pmid	21568305;	;formula	C15H22O10
chebi:119833				LSM-31277		DSWYUGSSEJEZIF-UHFFFAOYSA-N	C1CCC2C3(CC1)OC(C(C2(C(=N)O3)C#N)(C#N)C#N)C4=CC=CC=C4	C20H18N4O2	346.383	InChI=1S/C20H18N4O2/c21-11-18(12-22)16(14-7-3-1-4-8-14)25-20-10-6-2-5-9-15(20)19(18,13-23)17(24)26-20/h1,3-4,7-8,15-16,24H,2,5-6,9-10H2				lincs	LSM-31277;	;formula	C20H18N4O2
chebi:104483				1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C27H39N5O4/c1-6-12-29-27(34)30-21-10-11-24-23(14-21)26(33)31(4)17-25(35-5)19(2)15-32(20(3)18-36-24)16-22-9-7-8-13-28-22/h7-11,13-14,19-20,25H,6,12,15-18H2,1-5H3,(H2,29,30,34)/t19-,20+,25+/m1/s1	FHXMSJACTAYBFY-RNHFSVANSA-N	C27H39N5O4	497.631	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C		chebi:24995		lincs	LSM-15847;	;formula	C27H39N5O4
chebi:116036				N-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		HCBZRBWAINIAIP-MRUHUIDDSA-N	C23H35N3O5	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C	InChI=1S/C23H35N3O5/c1-7-8-22(28)24-18-9-10-19-20(11-18)31-14-16(3)26(17(4)27)12-15(2)21(30-6)13-25(5)23(19)29/h9-11,15-16,21H,7-8,12-14H2,1-6H3,(H,24,28)/t15-,16+,21-/m0/s1	433.542		chebi:24995		lincs	LSM-27492;	;formula	C23H35N3O5
chebi:124415				N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide		C24H32FN3O5S	493.593	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H]1CN(C)C)[C@@H](C)CO	InChI=1S/C24H32FN3O5S/c1-16-13-28(17(2)15-29)24(30)12-18-11-20(7-10-22(18)33-23(16)14-27(3)4)26-34(31,32)21-8-5-19(25)6-9-21/h5-11,16-17,23,26,29H,12-15H2,1-4H3/t16-,17-,23-/m0/s1	VCRKNKMPQDEVAF-QQMNAOGKSA-N		chebi:35358		lincs	LSM-35857;	;formula	C24H32FN3O5S
chebi:103945				5-bromo-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-thiophenecarboxamide		OQRUBFMHLUDBBU-UHFFFAOYSA-N	452.434	InChI=1S/C19H22BrN3OS2/c1-12-6-7-14-17(13(12)2)21-19(26-14)23(11-5-10-22(3)4)18(24)15-8-9-16(20)25-15/h6-9H,5,10-11H2,1-4H3	C19H22BrN3OS2	CC1=C(C2=C(C=C1)SC(=N2)N(CCCN(C)C)C(=O)C3=CC=C(S3)Br)C				lincs	LSM-15298;	;formula	C19H22BrN3OS2
chebi:32320				alpha-Terpinyl acetate		alpha-Terpinyl acetate	2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate	p-Menth-1-en-8-yl acetate	IGODOXYLBBXFDW-UHFFFAOYSA-N	CC(=O)OC(C)(C)C1CCC(C)=CC1	InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3	C12H20O2	a-Terpineol acetate	FEMA 3047	196.286				cas	80-26-2	10581-37-0;	;kegg	C12300;	;hmdb	HMDB32051;	;pmid	20809147;	;formula	C12H20O2
chebi:36670				2H-indazole		c1ccc2n[nH]cc2c1	InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)	BAXOFTOLAUCFNW-UHFFFAOYSA-N	118.13602	C7H6N2	2H-indazole		chebi:36671		formula	C7H6N2
chebi:89511				3,4-Dimethylthiophene		GPSFYJDZKSRMKZ-UHFFFAOYSA-N	C6H8S	3,4-Dimethyl-Thiophene	3,4-dimethylthiophene	112.194	CC1=CSC=C1C	InChI=1S/C6H8S/c1-5-3-7-4-6(5)2/h3-4H,1-2H3				cas	632-15-5;	;hmdb	HMDB32980;	;pmid	24023812;	;formula	C6H8S
chebi:100187				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(1-oxopropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,5-difluorophenyl)methyl]acetamide		LJZGTTWSAOWWCB-AKHDSKFASA-N	CCC(=O)N1C[C@H](COC[C@@H]2[C@@H]1CC[C@@H](O2)CC(=O)NCC3=CC(=CC(=C3)F)F)O	426.455	InChI=1S/C21H28F2N2O5/c1-2-21(28)25-10-16(26)11-29-12-19-18(25)4-3-17(30-19)8-20(27)24-9-13-5-14(22)7-15(23)6-13/h5-7,16-19,26H,2-4,8-12H2,1H3,(H,24,27)/t16-,17-,18+,19-/m1/s1	C21H28F2N2O5				lincs	LSM-11564;	;formula	C21H28F2N2O5
chebi:125924				(1R,5S)-7-[4-(4-cyanophenyl)phenyl]-N-cyclohexyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide		C25H28N4O	AVQSPESFKIDNPH-VSGJHWFKSA-N	C1CCC(CC1)NC(=O)N2[C@@H]3CNC[C@H]2C3C4=CC=C(C=C4)C5=CC=C(C=C5)C#N	400.517	InChI=1S/C25H28N4O/c26-14-17-6-8-18(9-7-17)19-10-12-20(13-11-19)24-22-15-27-16-23(24)29(22)25(30)28-21-4-2-1-3-5-21/h6-13,21-24,27H,1-5,15-16H2,(H,28,30)/t22-,23+,24?		chebi:18379		lincs	LSM-37491;	;formula	C25H28N4O
chebi:110737				N-[(4S,7S,8R)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C28H38FN3O4	InChI=1S/C28H38FN3O4/c1-6-8-27(33)30-23-11-12-25-24(14-23)28(34)31(4)17-26(35-5)19(2)15-32(20(3)18-36-25)16-21-9-7-10-22(29)13-21/h7,9-14,19-20,26H,6,8,15-18H2,1-5H3,(H,30,33)/t19-,20-,26-/m0/s1	499.618	WIPGFEBUHVDPHK-DYLHXGEVSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC(=CC=C3)F)C		chebi:24995		lincs	LSM-22181;	;formula	C28H38FN3O4
chebi:130079				[(2S,3R)-6-ethylsulfonyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-phenylmethanone		CCS(=O)(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)C3=CC=CC=C3)CO)C4=CC=CC=C4	400.493	InChI=1S/C21H24N2O4S/c1-2-28(26,27)22-14-21(15-22)19(16-9-5-3-6-10-16)18(13-24)23(21)20(25)17-11-7-4-8-12-17/h3-12,18-19,24H,2,13-15H2,1H3/t18-,19-/m1/s1	XQRCZCXNJSPEHI-RTBURBONSA-N	C21H24N2O4S				lincs	LSM-41629;	;formula	C21H24N2O4S
chebi:122099				1-amino-N-methyl-5-(4-morpholinyl)-N-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide		C23H26N4O2S	CN(C1=CC=CC=C1)C(=O)C2=C(C3=C4CCCCC4=C(N=C3S2)N5CCOCC5)N	CQGCFJFNPWNIKV-UHFFFAOYSA-N	422.545	InChI=1S/C23H26N4O2S/c1-26(15-7-3-2-4-8-15)23(28)20-19(24)18-16-9-5-6-10-17(16)21(25-22(18)30-20)27-11-13-29-14-12-27/h2-4,7-8H,5-6,9-14,24H2,1H3				lincs	LSM-33542;	;formula	C23H26N4O2S
chebi:49088				D-tagatofuranose		RFSUNEUAIZKAJO-OEXCPVAWSA-N	InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1	180.15588	C6H12O6	D-tagatofuranose	OC[C@H]1OC(O)(CO)[C@@H](O)[C@H]1O		chebi:16443		beilstein	2206307;	;reaxys	2206307;	;formula	C6H12O6
chebi:105045				3-cyclopentyl-N-(2-phenylphenyl)propanamide		InChI=1S/C20H23NO/c22-20(15-14-16-8-4-5-9-16)21-19-13-7-6-12-18(19)17-10-2-1-3-11-17/h1-3,6-7,10-13,16H,4-5,8-9,14-15H2,(H,21,22)	C20H23NO	C1CCC(C1)CCC(=O)NC2=CC=CC=C2C3=CC=CC=C3	293.403	XOZIVFWTMYSICP-UHFFFAOYSA-N				lincs	LSM-16408;	;formula	C20H23NO
chebi:127339				N-[[(2S,3R,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methylpropyl)propanamide		InChI=1S/C23H34N2O3/c1-4-21(27)24(13-16(2)3)14-19-22(17-9-6-5-7-10-17)20(15-26)25(19)23(28)18-11-8-12-18/h5-7,9-10,16,18-20,22,26H,4,8,11-15H2,1-3H3/t19-,20+,22-/m1/s1	C23H34N2O3	386.529	WJFNXVHTYUOYSG-RZUBCFFCSA-N	CCC(=O)N(C[C@@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3)CC(C)C				lincs	LSM-38898;	;formula	C23H34N2O3
chebi:121534				2-(4-chlorophenyl)-N-[4-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]phenyl]acetamide		InChI=1S/C23H22ClN3O3/c24-18-5-3-17(4-6-18)16-22(28)25-19-7-9-20(10-8-19)26-11-13-27(14-12-26)23(29)21-2-1-15-30-21/h1-10,15H,11-14,16H2,(H,25,28)	NYEVYEFQFWJZHT-UHFFFAOYSA-N	C23H22ClN3O3	423.893	C1CN(CCN1C2=CC=C(C=C2)NC(=O)CC3=CC=C(C=C3)Cl)C(=O)C4=CC=CO4				lincs	LSM-32977;	;formula	C23H22ClN3O3
chebi:105905				N-(3-hydroxyphenyl)-2-(2,4,5-trichlorophenoxy)acetamide		C14H10Cl3NO3	QFEKNTWDMBSFRL-UHFFFAOYSA-N	C1=CC(=CC(=C1)O)NC(=O)COC2=CC(=C(C=C2Cl)Cl)Cl	346.593	InChI=1S/C14H10Cl3NO3/c15-10-5-12(17)13(6-11(10)16)21-7-14(20)18-8-2-1-3-9(19)4-8/h1-6,19H,7H2,(H,18,20)		chebi:13248		lincs	LSM-17266;	;formula	C14H10Cl3NO3
chebi:69976				Sequosempervirin D		[H][C@@]1(COC(C)(C)O1)[C@@H](\\C=C\\c1ccc(O)cc1)c1ccc(O)c(OC)c1	InChI=1S/C21H24O5/c1-21(2)25-13-20(26-21)17(10-6-14-4-8-16(22)9-5-14)15-7-11-18(23)19(12-15)24-3/h4-12,17,20,22-23H,13H2,1-3H3/b10-6+/t17-,20+/m0/s1	356.41230	UFTSEQNPKRKIAA-IDGDSFQDSA-N	C21H24O5				pmid	21226514;	;formula	C21H24O5
chebi:60367				(KDO)3-lipid IVA(7-)		VTTDOFKNPMAETP-SGONGESZSA-G	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O	2059.18140	InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(98)45-69(106)93-73-83(130-71(108)47-59(100)43-39-35-31-27-23-19-15-11-7-3)78(113)67(128-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(99)42-38-34-30-26-22-18-14-10-6-2)84(131-72(109)48-60(101)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(129-85)56-127-90(87(114)115)50-65(76(111)80(134-90)63(104)53-96)133-92(89(118)119)51-66(77(112)81(136-92)64(105)54-97)132-91(88(116)117)49-61(102)75(110)79(135-91)62(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-7/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1	alpha-Kdo-(2->4)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA	C92H159N2O44P2				formula	C92H159N2O44P2
chebi:101933				N-[(5R,6S,9S)-8-[(4-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C28H38FN3O4	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)CC3=CC=C(C=C3)F)C)OC)C	499.618	KMKGAVOVEHQLPH-DYLHXGEVSA-N	InChI=1S/C28H38FN3O4/c1-6-7-27(33)30-23-12-13-24-25(14-23)36-18-20(3)32(16-21-8-10-22(29)11-9-21)15-19(2)26(35-5)17-31(4)28(24)34/h8-14,19-20,26H,6-7,15-18H2,1-5H3,(H,30,33)/t19-,20-,26-/m0/s1		chebi:24995		lincs	LSM-13294;	;formula	C28H38FN3O4
chebi:58484				1D-myo-inositol 1,2-cyclic phosphate(1-)		C6H10O8P	InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/p-1/t1-,2-,3+,4+,5-,6+/m0/s1	SXHMVNXROAUURW-FTYOSCRSSA-M	241.11260	O[C@H]1[C@H](O)[C@@H](O)[C@H]2OP([O-])(=O)O[C@H]2[C@@H]1O	1D-myo-inositol 1,2-phosphate	1D-myo-inositol 1,2-cyclic phosphate				beilstein	5082175;	;formula	C6H10O8P
chebi:17402		chebi:19711	chebi:11628	chebi:1213		2-methylpropanoyl phosphate		2-Methylpropanoyl phosphate	168.08502	InChI=1S/C4H9O5P/c1-3(2)4(5)9-10(6,7)8/h3H,1-2H3,(H2,6,7,8)	2-methylpropanoyl dihydrogen phosphate	2-Methylpropionyl phosphate	NFNSOHPYYIZPLS-UHFFFAOYSA-N	CC(C)C(=O)OP(O)(O)=O	C4H9O5P	isobutyryl phosphate		chebi:16826		kegg	C03754;	;formula	C4H9O5P
chebi:114196				3-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-1-benzopyran-4-one		IMPPSJRGMZYGJW-UHFFFAOYSA-N	COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC4=C(C=C3)OCO4)OC	326.301	C18H14O6	InChI=1S/C18H14O6/c1-20-11-6-15(21-2)17-16(7-11)22-8-12(18(17)19)10-3-4-13-14(5-10)24-9-23-13/h3-8H,9H2,1-2H3		chebi:38756		lincs	LSM-25647;	;formula	C18H14O6
chebi:90606				L-tryptophan 2-naphthylamide		C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)NC=3C=CC4=C(C3)C=CC=C4)N	L-tryptophan beta-naphthylamide	C21H19N3O	(S)-2-amino-3-(1-indol-3-yl)-naphthalen-2-yl-propionamide	(S)-alpha-Amino-N-2-naphthyl-1H-indole-3-propionamide	N-(beta-naphthyl)-L-tryptophanamide	329.396	N-naphthalen-2-yl-L-tryptophanamide	N-tryptophyl-2-aminonaphthalene	InChI=1S/C21H19N3O/c22-19(12-16-13-23-20-8-4-3-7-18(16)20)21(25)24-17-10-9-14-5-1-2-6-15(14)11-17/h1-11,13,19,23H,12,22H2,(H,24,25)/t19-/m0/s1	N-(2-naphthyl)-L-tryptophanamide	FVGGFBMEWGARAX-IBGZPJMESA-N		chebi:22475	chebi:88330		cas	3326-63-4;	;reaxys	9149799;	;formula	C21H19N3O
chebi:23360				colitose		3,6-dideoxy-L-xylo-hexose	[H]C([H])([C@]([H])(O)C=O)[C@]([H])(O)[C@]([H])(C)O	3,6-deoxy-L-galactose	InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m0/s1	C6H12O4	GNTQICZXQYZQNE-ZLUOBGJFSA-N	148.15708		chebi:23703		cas	4221-05-0;	;formula	C6H12O4
chebi:85713				3-methylindolyl precursor of nosiheptide		1248.39400	InChI=1S/C53H45N13O12S6/c1-6-27-48-54-15-36(84-48)45(74)60-30(13-14-37(68)69)50-65-33(19-82-50)43(72)61-35(20-83-53(78)38-21(2)25-9-7-8-10-28(25)57-38)51-62-31(16-80-51)40-26(47-63-34(17-79-47)44(73)66-39(24(5)67)46(75)59-27)11-12-29(58-40)49-64-32(18-81-49)42(71)55-22(3)41(70)56-23(4)52(76)77/h6-12,15-19,24,30,35,39,57,67H,3-4,13-14,20H2,1-2,5H3,(H,55,71)(H,56,70)(H,59,75)(H,60,74)(H,61,72)(H,66,73)(H,68,69)(H,76,77)/b27-6-/t24-,30+,35+,39+/m1/s1	MMGRHNBDIMLRQF-AKJSKULZSA-N	C53H45N13O12S6	C\\C=C1/NC(=O)[C@@H](NC(=O)c2csc(n2)-c2ccc(nc2-c2csc(n2)[C@H](CSC(=O)c2[nH]c3ccccc3c2C)NC(=O)c2csc(n2)[C@H](CCC(O)=O)NC(=O)c2cnc1s2)-c1nc(cs1)C(=O)NC(=C)C(=O)NC(=C)C(O)=O)[C@@H](C)O		chebi:24533		formula	C53H45N13O12S6
chebi:67510				18-demethylgardfloramine		InChI=1S/C21H22N2O5/c1-25-19-17-13(5-15-18(19)28-9-27-15)22-20-21(17)6-14-12(8-26-20)11-4-16(21)23(14)7-10(11)2-3-24/h2,5,11-12,14,16,24H,3-4,6-9H2,1H3/b10-2+/t11-,12-,14-,16-,21-/m0/s1	382.40980	C21H22N2O5	[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\\C1=C/CO)=Nc1cc2OCOc2c(OC)c41	UNRLUEYVDLNGBH-PZITXNDWSA-N				pmid	21425787;	;formula	C21H22N2O5
chebi:61280				5-nitroanthranilic acid		RUCHWTKMOWXHLU-UHFFFAOYSA-N	C7H6N2O4	1-amino-2-carboxy-4-nitrobenzene	182.13350	Nc1ccc(cc1C(O)=O)[N+]([O-])=O	InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)	2-amino-5-nitrobenzoic acid		chebi:22495		cas	616-79-5;	;pmid	20081004;	;formula	C7H6N2O4;	;reaxys	646219
chebi:81175				Akeboside Ste		InChI=1S/C47H76O16/c1-22-30(49)33(52)35(54)38(60-22)59-21-26-32(51)34(53)36(55)39(61-26)63-37-31(50)25(48)20-58-40(37)62-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/t22-,24-,25-,26+,27-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38+,39-,40-,44-,45+,46+,47-/m0/s1	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)CO[C@H]3O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]54C)C(O)=O)C3(C)C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	C47H76O16	897.09670	PVIHUXKVGLMWEM-UYGRZQOISA-N				kegg	C17548;	;formula	C47H76O16
chebi:28946		chebi:26939	chebi:39914	chebi:9521		theobromine		Theobromine	C7H8N4O2	InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)	THEOBROMINE	3,7-Dimethylxanthine	3,7-dimethylpurine-2,6-dione	3,7-dimethylxanthine	theobromine	3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione	180.16418	YAPQBXQYLJRXSA-UHFFFAOYSA-N	Cn1cnc2n(C)c(=O)[nH]c(=O)c12	3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione	Theobromin				wikipedia	Theobromine;	;lincs	LSM-5483;	;kegg	C07480;	;formula	C7H8N4O2;	;beilstein	16464;	;metacyc	3-7-DIMETHYLXANTHINE;	;knapsack	C00001509;	;pmid	22770225	22824731	9468592	23094271	18632476	23236361	22751681	19018565	22866022	21871761	18964243	10456233	11600064	21839757	16979558;	;cas	83-67-0;	;pdbechem	37T;	;hmdb	HMDB02825;	;gmelin	143367;	;drugbank	DB01412;	;reaxys	16464
chebi:78157				disodium 4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonate		[Na+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)-c1ccnc2c1ccc1c(ccnc21)-c1ccc(cc1)S([O-])(=O)=O	4,7-Diphenyl-1,10-phenanthrolinium di(sodiosulphonate)	disodium 4,4'-(1,10-phenanthroline-4,7-diyl)dibenzenesulfonate	PCNDSIWXTYFWIA-UHFFFAOYSA-L	C24H14N2Na2O6S2	4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonic acid disodium salt	536.48700	Disodium bathophenanthrolinedisulfonate	InChI=1S/C24H16N2O6S2.2Na/c27-33(28,29)17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(30,31)32;;/h1-14H,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2				cas	52746-49-3;	;reaxys	9831013;	;formula	C24H14N2Na2O6S2;	;pmid	12673022
chebi:97480				N-[(2S,3R)-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide		C[C@@H](CN([C@H](C)CO)C(=O)C1=CC=CC=C1)[C@H](CN(C)CC2=CC3=C(C=C2)OCO3)OC	InChI=1S/C25H34N2O5/c1-18(13-27(19(2)16-28)25(29)21-8-6-5-7-9-21)24(30-4)15-26(3)14-20-10-11-22-23(12-20)32-17-31-22/h5-12,18-19,24,28H,13-17H2,1-4H3/t18-,19+,24-/m0/s1	RDQYWFNTQPCNSM-GLDPYIMESA-N	C25H34N2O5	442.549				lincs	LSM-8859;	;formula	C25H34N2O5
chebi:38595				3H-pyrazole		DEEPVUMBLJVOEL-UHFFFAOYSA-N	C1C=CN=N1	68.07734	3H-pyrazole	InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-2H,3H2	3H-Pyrazol	C3H4N2		chebi:14973		beilstein	506329;	;formula	C3H4N2
chebi:71506				anthocyanidin 3-O-beta-D-sambubioside		anthocyanidin 3-O-beta-D-sambubiosides	563.48420	C26H27O14R2	OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	anthocyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]		chebi:71583		formula	C26H27O14R2
chebi:98286				LSM-9665		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC4=CC=C(C=C4)OC)[C@H](C)CO	C31H36N2O6	532.629	InChI=1S/C31H36N2O6/c1-21-17-33(22(2)19-34)30(35)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-38-29(21)18-32(3)31(36)39-25-15-13-24(37-4)14-16-25/h5-16,21-22,29,34H,17-20H2,1-4H3/t21-,22+,29-/m0/s1	FTPUTVYFFNSJIR-KERYWQKISA-N		chebi:51683		lincs	LSM-9665;	;formula	C31H36N2O6
chebi:129335				[(3aS,4S,9bS)-1-(benzenesulfonyl)-5-methyl-8-pent-1-ynyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		InChI=1S/C24H28N2O3S/c1-3-4-6-9-18-12-13-22-21(16-18)24-20(23(17-27)25(22)2)14-15-26(24)30(28,29)19-10-7-5-8-11-19/h5,7-8,10-13,16,20,23-24,27H,3-4,14-15,17H2,1-2H3/t20-,23+,24-/m0/s1	C24H28N2O3S	424.558	CCCC#CC1=CC2=C(C=C1)N([C@@H]([C@H]3[C@@H]2N(CC3)S(=O)(=O)C4=CC=CC=C4)CO)C	WMKATUJMKCUOLP-ZTCOLXNVSA-N				lincs	LSM-40886;	;formula	C24H28N2O3S
chebi:118543				2-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(3-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]benzamide		425.457	USSZBVMKFITLQI-LRQRDZAKSA-N	C22H24FN5O3	InChI=1S/C22H24FN5O3/c23-18-6-2-1-5-17(18)22(30)25-19-8-7-16(31-21(19)14-29)9-11-28-13-20(26-27-28)15-4-3-10-24-12-15/h1-6,10,12-13,16,19,21,29H,7-9,11,14H2,(H,25,30)/t16-,19-,21-/m0/s1	C1C[C@@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3=CN=CC=C3)CO)NC(=O)C4=CC=CC=C4F				lincs	LSM-29992;	;formula	C22H24FN5O3
chebi:50229				Schiff base		Schiff bases	Schiff base	Schiff's base	Schiff's bases		chebi:24783		
chebi:17264		chebi:36724	chebi:8131	chebi:14805		phosphatidylglycerol phosphate		Phosphatidylglycerophosphate	phosphatidylglycerol phosphates	OC(COP(O)(O)=O)COP(O)(=O)OCC(COC([*])=O)OC([*])=O	C8H14O13P2R2	380.13650		chebi:17517		formula	C8H14O13P2R2
chebi:121503				2-amino-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1-benzopyran-3-carbonitrile		CC1CC2=C(C(C(=C(O2)N)C#N)C3=C(C(=C(C=C3)OC)OC)OC)C(=O)C1	InChI=1S/C20H22N2O5/c1-10-7-13(23)17-15(8-10)27-20(22)12(9-21)16(17)11-5-6-14(24-2)19(26-4)18(11)25-3/h5-6,10,16H,7-8,22H2,1-4H3	C20H22N2O5	370.400	OUUZFLSIDLGBDH-UHFFFAOYSA-N		chebi:51683		lincs	LSM-32946;	;formula	C20H22N2O5
chebi:78228		chebi:44735		1,2-dioctanoyl-sn-glycero-3-phosphocholine		PC 8:0/8:0	509.61360	dicapryloyl-L-alpha-lecithin	YHIXRNNWDBPKPW-JOCHJYFZSA-N	1,2-dioctanoyl-sn-glycero-3-phosphocholine	PC(8:0/8:0)	dioctanoyl-L-alpha-phosphatidylcholine	1,2-Octanoylphosphatidylcholine	C24H48NO8P	dioctanoyl-L-alpha-glycerophosphorylcholine	InChI=1S/C24H48NO8P/c1-6-8-10-12-14-16-23(26)30-20-22(33-24(27)17-15-13-11-9-7-2)21-32-34(28,29)31-19-18-25(3,4)5/h22H,6-21H2,1-5H3/t22-/m1/s1	1,2-dicapryloyl-sn-glycero-3-phosphocholine	(2R)-2,3-bis(octanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC		chebi:57643	chebi:87657		cas	41017-85-0;	;pdbechem	PC8;	;reaxys	3739975;	;formula	509.61360	C24H48NO8P;	;lipid_maps_instance	LMGP01011251
chebi:77366				(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid		C24:6n-3	6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoic acid	All-cis-6,9,12,15,18,21-tetracosahexaenoic acid	C24H36O2	356.54140	all-cis-tetracosa-6,9,12,15,18,21-hexaenoic acid	Nisinic acid	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O	THA	InChI=1S/C24H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-23H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-	(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoic acid	YHGJECVSSKXFCJ-KUBAVDMBSA-N	C24:6omega-3		chebi:72714	chebi:25681		lipid_maps_instance	LMFA01030822;	;hmdb	HMDB13025;	;pmid	11734571	21347745	12897190	20838618;	;formula	C24H36O2;	;reaxys	7539663
chebi:85437				alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp		OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](OC[C@H]5O[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]7CO)O[C@@H]6CO)[C@H](O)[C@@H](O)[C@@H]5O)O[C@@H]4CO)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose	YZTSYECFYQRPJZ-PBROMXNQSA-N	C42H72O36	alpha-D-Glc-(1->6)-alpha-D-Glc-(1->4)-alpha-D-Glc-(1->4)-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->4)-alpha-D-Glc-(1->4)-alpha-D-Glc	1152.99950	alpha-D-glucosyl-(1->6)-alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucose	InChI=1S/C42H72O36/c43-1-8-15(48)18(51)26(59)37(69-8)66-6-13-16(49)19(52)27(60)39(73-13)77-35-12(5-47)72-42(31(64)24(35)57)78-33-10(3-45)70-38(29(62)22(33)55)67-7-14-17(50)20(53)28(61)40(74-14)76-34-11(4-46)71-41(30(63)23(34)56)75-32-9(2-44)68-36(65)25(58)21(32)54/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-/m1/s1				pmid	25766777;	;formula	C42H72O36
chebi:75097				trans-10-heptadecenoic acid		CCCCCC\\C=C\\CCCCCCCCC(O)=O	17:1 n-7 trans	(10E)-heptadec-10-enoic acid	GDTXICBNEOEPAZ-BQYQJAHWSA-N	C17H32O2	trans-tetradec-11-enoic acid	(10E)-10-Heptadecenoic acid	C17:1 n-7 trans	InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)/b8-7+	10E-heptadecenoic acid	268.43480		chebi:75098		reaxys	4670598;	;formula	C17H32O2;	;lipid_maps_instance	LMFA01030282
chebi:110270				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		441.478	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=NC=C4	C23H27N3O6	InChI=1S/C23H27N3O6/c1-30-13-22(29)26-15-2-3-19-17(8-15)18-9-16(31-20(12-27)23(18)32-19)10-21(28)25-11-14-4-6-24-7-5-14/h2-8,16,18,20,23,27H,9-13H2,1H3,(H,25,28)(H,26,29)/t16-,18+,20+,23-/m0/s1	DBZIBAKRSCOVBR-MVIJMRCYSA-N				lincs	LSM-21719;	;formula	C23H27N3O6
chebi:106776				1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C30H44N4O5	540.695	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h6-8,12-15,17,21-23,28,35H,9-11,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22-,23-,28+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C	OWRRZEUGKXIWTQ-KKQCDPINSA-N		chebi:24995		lincs	LSM-18131;	;formula	C30H44N4O5
chebi:79658				3,3-Difluoro-17-methyl-5alpha-androstan-17beta-ol		CFOLMZDQBCZMCT-PHFHYRSDSA-N	InChI=1S/C20H32F2O/c1-17-10-11-20(21,22)12-13(17)4-5-14-15(17)6-8-18(2)16(14)7-9-19(18,3)23/h13-16,23H,4-12H2,1-3H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1	C20H32F2O	C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(F)(F)CC[C@]4(C)[C@H]3CC[C@]12C	326.46430				kegg	C15140;	;formula	C20H32F2O
chebi:96185				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C16H29N5O3	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CNC)N=N2)[C@@H](C)CO	DOGJCEWMCMFHOH-YDHLFZDLSA-N	InChI=1S/C16H29N5O3/c1-12-8-21(13(2)10-22)16(23)5-4-6-20-9-14(18-19-20)11-24-15(12)7-17-3/h9,12-13,15,17,22H,4-8,10-11H2,1-3H3/t12-,13-,15-/m0/s1	339.434		chebi:24995		lincs	LSM-7564;	;formula	C16H29N5O3
chebi:93820				5-(6-aminopurin-9-yl)-2-methyl-3-oxolanol		InChI=1S/C10H13N5O2/c1-5-6(16)2-7(17-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7,16H,2H2,1H3,(H2,11,12,13)	CC1C(CC(O1)N2C=NC3=C2N=CN=C3N)O	235.243	C10H13N5O2	FFHPXOJTVQDVMO-UHFFFAOYSA-N		chebi:23636		lincs	LSM-4354;	;formula	C10H13N5O2
chebi:39753				4-methyl-1,3-thiazol-2-amine		OUQMXTJYCAJLGO-UHFFFAOYSA-N	[H]N([H])c1nc(c([H])s1)C([H])([H])[H]	2-AMINO-4-METHYLTHIAZOLE	114.16992	C4H6N2S	4-methyl-1,3-thiazol-2-amine	InChI=1S/C4H6N2S/c1-3-2-7-4(5)6-3/h2H,1H3,(H2,5,6)				pdbechem	24T;	;formula	C4H6N2S
chebi:81619				2-Hydroxypyrene		218.25000	2-Pyrenol	Oc1cc2ccc3cccc4ccc(c1)c2c34	C16H10O	NKFFJDXMGAZKEQ-UHFFFAOYSA-N	InChI=1S/C16H10O/c17-14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9,17H				cas	78751-58-3;	;kegg	C18268;	;formula	C16H10O
chebi:125798				LSM-37367		InChI=1S/C23H25FN2O2/c1-2-3-16-4-8-18(9-5-16)23-20-13-25(12-17-6-10-19(24)11-7-17)14-22(28)26(20)21(23)15-27/h2-11,20-21,23,27H,12-15H2,1H3/t20-,21+,23-/m1/s1	HFXWOQOWUWFQKI-FUPPJEDESA-N	CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)CC4=CC=C(C=C4)F	C23H25FN2O2	380.456				lincs	LSM-37367;	;formula	C23H25FN2O2
chebi:102859				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C24H31N5O5/c1-15-12-29(24(32)20-11-25-8-9-26-20)16(2)14-34-21-7-6-18(27-17(3)30)10-19(21)23(31)28(4)13-22(15)33-5/h6-11,15-16,22H,12-14H2,1-5H3,(H,27,30)/t15-,16+,22+/m1/s1	C24H31N5O5	469.534	PQYPJTAQDSWLTB-VVBPWWLESA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=NC=CN=C3		chebi:24995		lincs	LSM-14205;	;formula	C24H31N5O5
chebi:66913				ingenol mebutate		mebutato de ingenol	(1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[E][10]annulen-6-yl (2Z)-2-methylbut-2-enoate	ingenol mebutate	ingenoli mebutas	Picato	PEP-005	Ingenol 3-angelate	430.53390	InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16-,17-,18+,19-,21+,24+,25+/m1/s1	VDJHFHXMUKFKET-UXMMOKKRSA-N	[H][C@@]12C=C(CO)[C@@H](O)[C@]3(O)[C@@H](OC(=O)C(\\C)=C/C)C(C)=C[C@]3([C@H](C)C[C@]3([H])[C@@]1([H])C3(C)C)C2=O	3-Ingenyl angelate	3-Angeloylingenol	C25H34O6	mebutate d'ingenol		chebi:33308	chebi:36130		wikipedia	Ingenol_mebutate;	;kegg	D09393;	;formula	C25H34O6;	;cas	75567-37-2;	;pmid	22202647	20546215	19467365	22055282	22828167	22358305	22189786	22538622	22956883	19178487	21325841	22618984	21375515	21386954	20725548	22417254;	;reaxys	6452385
chebi:31278				Betamipron		Betamipron	C10H11NO3				cas	3440-28-6;	;kegg	D01331;	;formula	C10H11NO3
chebi:94099				1-(3-hydroxy-2-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione		COC1=C(C=C(C=C1)C=CC(=O)CC(=O)C=CC2=C(C(=CC=C2)O)OC)O	InChI=1S/C21H20O6/c1-26-20-11-7-14(12-19(20)25)6-9-16(22)13-17(23)10-8-15-4-3-5-18(24)21(15)27-2/h3-12,24-25H,13H2,1-2H3	368.381	VZMSCIKIANDZNI-UHFFFAOYSA-N	C21H20O6				lincs	LSM-4705;	;formula	C21H20O6
chebi:33031				hexacarbonylchromium		C6CrO6	[O]#C[Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O]	hexacarbonylchromium(0)	chromium hexacarbonyl	hexacarbonylchromium	220.05670	KOTQLLUQLXWWDK-UHFFFAOYSA-N	[Cr(CO)6]	InChI=1S/6CO.Cr/c6*1-2;	Cr(CO)6				cas	13007-92-6;	;gmelin	3976;	;molbase	56;	;formula	C6CrO6
chebi:113343				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(propyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		UYQIVECMKYOLNY-BQFCYCMXSA-N	381.514	CCCN(C)C[C@H]1[C@H](CN(C(=O)CCCN2C=C(CO1)N=N2)[C@@H](C)CO)C	C19H35N5O3	InChI=1S/C19H35N5O3/c1-5-8-22(4)12-18-15(2)10-24(16(3)13-25)19(26)7-6-9-23-11-17(14-27-18)20-21-23/h11,15-16,18,25H,5-10,12-14H2,1-4H3/t15-,16-,18-/m0/s1		chebi:24995		lincs	LSM-24754;	;formula	C19H35N5O3
chebi:49465				3,7:6,10:9,14-trianhydro-2,5,11,12,13-pentadeoxy-4-O-(methoxymethyl)-L-arabino-L-allo-tetradec-12-enonic acid		[H][C@]12CC=CCO[C@]1([H])[C@@H](O)[C@]1([H])O[C@H](CC(O)=O)[C@H](C[C@@]1([H])O2)OCOC	InChI=1S/C16H24O8/c1-20-8-22-10-6-12-16(24-11(10)7-13(17)18)14(19)15-9(23-12)4-2-3-5-21-15/h2-3,9-12,14-16,19H,4-8H2,1H3,(H,17,18)/t9-,10-,11+,12+,14+,15-,16+/m0/s1	[(2R,3S,4aR,5aS,10aR,11R,11aS)-11-hydroxy-3-(methoxymethoxy)-2,3,4,4a,5a,6,9,10a,11,11a-decahydropyrano[2',3':5,6]pyrano[3,2-b]oxepin-2-yl]acetic acid	C16H24O8	344.35700	BUTGPEQQPCQQSZ-RQHZCWAZSA-N		chebi:36468		pdbechem	AB0;	;pmid	11454475	19523973;	;formula	C16H24O8;	;reaxys	8935474
chebi:65389				Alterporriol G and H (Atropisomers)		C32H26O13	618.54100	COc1cc(O)c2C(=O)C3=C([C@@H](O)[C@](C)(O)[C@H](O)[C@H]3O)C(=O)c2c1-c1c(OC)cc2C(=O)c3cc(C)c(O)cc3C(=O)c2c1O	WNKYPOGUIDZODB-BVEPWEIPSA-N	InChI=1S/C32H26O13/c1-9-5-10-11(6-13(9)33)25(36)17-12(24(10)35)7-15(44-3)20(26(17)37)19-16(45-4)8-14(34)18-21(19)28(39)23-22(27(18)38)29(40)31(42)32(2,43)30(23)41/h5-8,29-31,33-34,37,40-43H,1-4H3/t29-,30+,31+,32-/m0/s1		chebi:37484		pmid	19271717;	;formula	C32H26O13
chebi:68098				14-deoxyxyloccensin K		InChI=1S/C27H34O7/c1-24(2)17(10-19(28)31-5)26(4)16-6-8-25(3)18(27(16)12-15(21(26)30)23(24)34-27)11-20(29)33-22(25)14-7-9-32-13-14/h7,9,13,15-18,22-23H,6,8,10-12H2,1-5H3/t15-,16-,17+,18?,22-,23-,25-,26-,27+/m1/s1	C27H34O7	Methyl [(1S,2R,5R,6S,11R,13S,14R,16S)-6-(3-furyl)-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.1(11,14).0(2,11).0(5,10)]octadec-16-yl]acetate	MHWKYWFNOIHYQM-BUMGVENXSA-N	[H][C@]12C[C@]34O[C@@]1([H])C(C)(C)[C@H](CC(=O)OC)[C@](C)(C2=O)[C@@]3([H])CC[C@@]1(C)[C@H](OC(=O)CC41)c1ccoc1	470.55470				pmid	21428417;	;formula	C27H34O7
chebi:94250				LSM-4873		C24H19N5O3S2	489.572	BZWCPMNJOQACEK-UHFFFAOYSA-N	InChI=1S/C24H19N5O3S2/c1-14-9-16-10-19-20(32-8-7-31-19)11-18(16)29-22(14)27-28-24(29)34-13-21(30)26-23-25-17(12-33-23)15-5-3-2-4-6-15/h2-6,9-12H,7-8,13H2,1H3,(H,25,26,30)	CC1=CC2=CC3=C(C=C2N4C1=NN=C4SCC(=O)NC5=NC(=CS5)C6=CC=CC=C6)OCCO3				lincs	LSM-4873;	;formula	C24H19N5O3S2
chebi:93953				N'-hydroxy-N-(3-pyridinyl)octanediamide		C13H19N3O3	InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)	PTJGLFIIZFVFJV-UHFFFAOYSA-N	265.309	C1=CC(=CN=C1)NC(=O)CCCCCCC(=O)NO				lincs	LSM-4534;	;formula	C13H19N3O3
chebi:57800				3-ADP-glycerate(3-)		512.23940	3-ADP-glycerate trianion	InChI=1S/C13H19N5O13P2/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(21)8(20)6(30-12)2-29-33(26,27)31-32(24,25)28-1-5(19)13(22)23/h3-6,8-9,12,19-21H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/p-3/t5?,6-,8-,9-,12-/m1/s1	APVQTUURIRQYIT-NRJACJQQSA-K	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(O)C([O-])=O)[C@@H](O)[C@H]1O	adenosine 5'-[3-(2-carboxylato-2-hydroxyethyl) diphosphate]	5'-O-({[(2-carboxylato-2-hydroxyethoxy)phosphinato]oxy}phosphinato)adenosine	C13H16N5O13P2		chebi:36059		formula	C13H16N5O13P2
chebi:122078				N-(4-ethoxyphenyl)-3-hydroxy-2-naphthalenecarboxamide		FYJKEJZGNQVNLC-UHFFFAOYSA-N	InChI=1S/C19H17NO3/c1-2-23-16-9-7-15(8-10-16)20-19(22)17-11-13-5-3-4-6-14(13)12-18(17)21/h3-12,21H,2H2,1H3,(H,20,22)	C19H17NO3	307.344	CCOC1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C=C2O		chebi:48739		lincs	LSM-33521;	;formula	C19H17NO3
chebi:95122				LSM-6387		287.311	C16H17NO4	C1CN2CC3=CC4=C(C=C3C5C2C1=C[C@@H]([C@H]5O)O)OCO4	XGVJWXAYKUHDOO-IWNGFBJFSA-N	InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14?,15?,16+/m0/s1				lincs	LSM-6387;	;formula	C16H17NO4
chebi:39067				[bis(2-hydroxyethyl)amino]acetate		C6H12NO4	OCCN(CCO)CC([O-])=O	InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)/p-1	FSVCELGFZIQNCK-UHFFFAOYSA-M	[bis(2-hydroxyethyl)amino]acetate	162.16382				gmelin	328033;	;formula	C6H12NO4
chebi:34500				9,10-12,13-Diepoxyoctadecanoate		C18H32O4	312.445	InChI=1S/C18H32O4/c1-2-3-7-10-14-16(21-14)13-17-15(22-17)11-8-5-4-6-9-12-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)	LAIUZQCFIABNDP-UHFFFAOYSA-N	9,10-12,13-Diepoxyoctadecanoic acid	9,10-12,13-Diepoxyoctadecanoate	CCCCCC1OC1CC1OC1CCCCCCCC(O)=O		chebi:59554		kegg	C14836;	;formula	C18H32O4
chebi:108004				2-amino-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenyl-4-pyrazolyl]methylidene]-4-thiazolone		418.513	BITNRXKPTDBRDQ-UHFFFAOYSA-N	CC1=C(C=CC(=C1)C2=NN(C=C2C=C3C(=O)N=C(S3)N)C4=CC=CC=C4)OC(C)C	InChI=1S/C23H22N4O2S/c1-14(2)29-19-10-9-16(11-15(19)3)21-17(12-20-22(28)25-23(24)30-20)13-27(26-21)18-7-5-4-6-8-18/h4-14H,1-3H3,(H2,24,25,28)	C23H22N4O2S				lincs	LSM-19381;	;formula	C23H22N4O2S
chebi:130147				(6S,7S,8S)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-(1-oxo-2-phenylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C5=CC=C(C=C5)F	FCIZOZRMZMLHQR-OASJLCFRSA-N	C27H25FN2O3	InChI=1S/C27H25FN2O3/c28-22-12-10-20(11-13-22)19-6-8-21(9-7-19)27-23-15-29(16-26(33)30(23)24(27)17-31)25(32)14-18-4-2-1-3-5-18/h1-13,23-24,27,31H,14-17H2/t23-,24-,27+/m1/s1	444.498				lincs	LSM-41697;	;formula	C27H25FN2O3
chebi:70696				(-)-(3S)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptane		InChI=1S/C21H26O5/c1-15(22)26-19(12-8-17-9-13-20(24)21(25)14-17)5-3-2-4-16-6-10-18(23)11-7-16/h6-7,9-11,13-14,19,23-25H,2-5,8,12H2,1H3/t19-/m0/s1	(3S)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-yl acetate	CC(=O)O[C@@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1	358.42810	C21H26O5	FNZIZWQXFYAOOE-IBGZPJMESA-N		chebi:47622		reaxys	21038435;	;formula	C21H26O5
chebi:115083				1-(3-methylphenyl)-3-[[(5-methyl-3-thiophenyl)-oxomethyl]amino]thiourea		CC1=CC(=CC=C1)NC(=S)NNC(=O)C2=CSC(=C2)C	CDVVPAZWOVIUFY-UHFFFAOYSA-N	C14H15N3OS2	InChI=1S/C14H15N3OS2/c1-9-4-3-5-12(6-9)15-14(19)17-16-13(18)11-7-10(2)20-8-11/h3-8H,1-2H3,(H,16,18)(H2,15,17,19)	305.421				lincs	LSM-26545;	;formula	C14H15N3OS2
chebi:92975				1-[2-(4-hydroxyphenoxy)ethyl]-4-[(4-methylphenyl)methyl]-4-piperidinol		CC1=CC=C(C=C1)CC2(CCN(CC2)CCOC3=CC=C(C=C3)O)O	341.445	C21H27NO3	InChI=1S/C21H27NO3/c1-17-2-4-18(5-3-17)16-21(24)10-12-22(13-11-21)14-15-25-20-8-6-19(23)7-9-20/h2-9,23-24H,10-16H2,1H3	VKMFDKYCIKEDMR-UHFFFAOYSA-N				lincs	LSM-3240;	;formula	C21H27NO3
chebi:88913				PC(20:4(8Z,11Z,14Z,17Z)/18:1(9Z))		Phosphatidylcholine(20:4w3/18:1w9)	Phosphatidylcholine(38:5)	Phosphatidylcholine(20:4/18:1)	Lecithin	PC aa C38:5	Phosphatidylcholine(20:4n3/18:1n9)	GPCho(38:5)	PC(38:5)	PC(20:4/18:1)	1-Eicsoatetraenoyl-2-oleoyl-sn-glycero-3-phosphocholine	GPCho(20:4w3/18:1w9)	C46H82NO8P	1-Eicsoic acid	GPCho(20:4/18:1)	PC(20:4n3/18:1n9)	(2-{[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	ZLBHNVZLAFHAEP-IVILLCNESA-N	808.121	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	1-Eicsoate	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-22,24-26,44H,6-7,9,11-13,15,17-19,23,27-43H2,1-5H3/b10-8-,16-14-,22-20-,24-21-,26-25-/t44-/m1/s1	GPCho(20:4n3/18:1n9)	PC(20:4w3/18:1w9)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08466;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO8P;	;pmid	24023812
chebi:119064				N-[2-[(2R,5S,6S)-5-[[(2-fluorophenyl)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-1,3-benzodioxole-5-carboxamide		DNUVWNCDCIVCLB-FYINFDKHSA-N	444.454	C1C[C@@H]([C@H](O[C@H]1CCNC(=O)C2=CC3=C(C=C2)OCO3)CO)NC(=O)C4=CC=CC=C4F	InChI=1S/C23H25FN2O6/c24-17-4-2-1-3-16(17)23(29)26-18-7-6-15(32-21(18)12-27)9-10-25-22(28)14-5-8-19-20(11-14)31-13-30-19/h1-5,8,11,15,18,21,27H,6-7,9-10,12-13H2,(H,25,28)(H,26,29)/t15-,18+,21-/m1/s1	C23H25FN2O6				lincs	LSM-30513;	;formula	C23H25FN2O6
chebi:68855				ioflupane I(123)		123I-FP-CIT	C18H23FINO2	HXWLAJVUJSVENX-HFIFKADTSA-N	ioflupanum (123I)	InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14-,15+,16+,17-/m0/s1/i20-4	427.28470	methyl (1R,2S,3S,5S)-8-(3-fluoropropyl)-3-[4-((123)I)iodophenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate	Datscan	ioflupane ((123)I)	[H][C@]12CC[C@]([H])([C@H]([C@H](C1)c1ccc([123I])cc1)C(=O)OC)N2CCCF	123I-Ioflupane	ioflupano (123I)	ioflupane (123I)		chebi:25248		wikipedia	Ioflupane_(123I);	;cas	155798-07-5;	;kegg	D10014;	;pmid	22833860	21870999	23039635	22237674	21406999	22256203	22653326	22323748	22785531	22565571	21916850	22030322	22592286	22382608	21883027	21975260	22492213	22497105	22500370	21881474	23071169	21410815	21278615;	;formula	C18H23FINO2
chebi:29598				gibberellin A5		InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1	7alpha-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid	GA5	330.37500	(1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-12-ene-9-carboxylic acid	Gibberellin A5	C19H22O5	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)C=CC[C@@]21OC3=O	ZOWHLBOPCIHIHW-KQBHUUJHSA-N		chebi:20858	chebi:25000	chebi:38305		beilstein	1296940;	;kegg	C11871;	;formula	C19H22O5;	;lipid_maps_instance	LMPR0104170028;	;cas	561-56-8;	;reaxys	1296940;	;metacyc	CPD-15217;	;knapsack	C00000005;	;pmid	24481557	24488428
chebi:107391				4-hydroxy-2-oxo-1-prop-2-enyl-N-(3-pyridinyl)-3-quinolinecarboxamide		C=CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CN=CC=C3)O	InChI=1S/C18H15N3O3/c1-2-10-21-14-8-4-3-7-13(14)16(22)15(18(21)24)17(23)20-12-6-5-9-19-11-12/h2-9,11,22H,1,10H2,(H,20,23)	321.331	C18H15N3O3	STIOQQLLDQRYOQ-UHFFFAOYSA-N				lincs	LSM-18745;	;formula	C18H15N3O3
chebi:16536		chebi:25694	chebi:7780	chebi:14697		orcinol		5-Methyl-1,3-dihydroxybenzene	5-Methyl-1,3-benzenediol	3,5-Dihydroxytoluene	3-Hydroxy-5-methylphenol	5-methylbenzene-1,3-diol	5-Methylresorcinol	C7H8O2	3,5-Toluenediol	Cc1cc(O)cc(O)c1	124.13720	Orcinol	InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3	orcinol	OIPPWFOQEKKFEE-UHFFFAOYSA-N	1,3-Dihydroxy-5-methylbenzene	Orcin		chebi:52679		wikipedia	Orcinol;	;beilstein	1071903;	;kegg	C00727;	;formula	C7H8O2;	;um-bbd_compid	c0155;	;cas	504-15-4;	;metacyc	ORCINOL-CPD;	;pmid	21108141	20630753	2719988	22196542	3742332;	;knapsack	C00002661;	;reaxys	1071903
chebi:129181				LSM-40732		InChI=1S/C21H22ClN3O/c1-2-5-14-8-10-15(11-9-14)20-18-12-23-13-19(20)25(18)21(26)24-17-7-4-3-6-16(17)22/h2-11,18-20,23H,12-13H2,1H3,(H,24,26)/t18-,19+,20?	CC=CC1=CC=C(C=C1)C2[C@H]3CNC[C@@H]2N3C(=O)NC4=CC=CC=C4Cl	367.873	C21H22ClN3O	PDVFRLLRNBRKOI-YOFSQIOKSA-N				lincs	LSM-40732;	;formula	C21H22ClN3O
chebi:116585				7-methoxy-4,8-dimethyl-1-benzopyran-2-one		204.222	CC1=CC(=O)OC2=C1C=CC(=C2C)OC	OMNGMJMBWPLZLA-UHFFFAOYSA-N	C12H12O3	InChI=1S/C12H12O3/c1-7-6-11(13)15-12-8(2)10(14-3)5-4-9(7)12/h4-6H,1-3H3				lincs	LSM-28040;	;formula	C12H12O3
chebi:108948				5-chloro-N-[4-[(3,4-dimethyl-5-isoxazolyl)sulfamoyl]phenyl]-3-methyl-2-benzofurancarboxamide		CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=C(C4=C(O3)C=CC(=C4)Cl)C	C21H18ClN3O5S	YCEJFOSSJLJUAW-UHFFFAOYSA-N	459.905	InChI=1S/C21H18ClN3O5S/c1-11-13(3)24-30-21(11)25-31(27,28)16-7-5-15(6-8-16)23-20(26)19-12(2)17-10-14(22)4-9-18(17)29-19/h4-10,25H,1-3H3,(H,23,26)				lincs	LSM-20346;	;formula	C21H18ClN3O5S
chebi:34487				8(S)-HPETE		C20H32O4	336.46568	InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1	CCCCC\\C=C/C\\C=C/C=C/[C@H](C\\C=C/CCCC(O)=O)OO	(5Z,9E,11Z,14Z)-(8S)-8-Hydroperoxyeicosa-5,9,11,14-tetraenoic acid	QQUFCXFFOZDXLA-VYOQERLCSA-N	(5Z,8S,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid	(5Z,9E,11Z,14Z)-(8S)-8-Hydroperoxyicosa-5,9,11,14-tetraenoic acid	8(S)-HPETE		chebi:24644		kegg	C14823;	;pmid	17045234;	;formula	C20H32O4;	;lipid_maps_instance	LMFA03060073
chebi:124279				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	C30H34N4O6	VPWIZKHQYUSQSD-BCDQWZCSSA-N	InChI=1S/C30H34N4O6/c1-19-14-34(20(2)17-35)30(37)24-13-23(32-29(36)22-8-10-31-11-9-22)5-7-25(24)40-28(19)16-33(3)15-21-4-6-26-27(12-21)39-18-38-26/h4-13,19-20,28,35H,14-18H2,1-3H3,(H,32,36)/t19-,20+,28-/m0/s1	546.615				lincs	LSM-35721;	;formula	C30H34N4O6
chebi:91033				1-O-(D-glucosyl)glycerol		NHJUPBDCSOGIKX-QMWFWAMKSA-N	254.235	[C@H]1([C@H](OC(OCC(CO)O)[C@@H]([C@H]1O)O)CO)O	InChI=1S/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4?,5-,6-,7+,8-,9?/m1/s1	glucosylglycerol	2,3-dihydroxypropyl D-glucopyranoside	C9H18O8	1-glucosylglycerol		chebi:35436	chebi:24287		formula	C9H18O8
chebi:89635				Ganglioside GM2 (d18:1/26:0)		Tay-Sachs ganglioside	Ganglioside GM2	InChI=1S/C75H137N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(88)78-51(52(85)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-97-72-65(93)64(92)67(56(46-81)99-72)101-73-66(94)70(68(57(47-82)100-73)102-71-60(77-50(4)84)63(91)62(90)55(45-80)98-71)104-75(74(95)96)43-53(86)59(76-49(3)83)69(103-75)61(89)54(87)44-79/h39,41,51-57,59-73,79-82,85-87,89-94H,5-38,40,42-48H2,1-4H3,(H,76,83)(H,77,84)(H,78,88)(H,95,96)/b41-39+/t51-,52+,53-,54+,55+,56+,57+,59+,60+,61+,62-,63+,64+,65+,66+,67+,68-,69?,70+,71-,72+,73-,75-/m0/s1	MSUCTRZPJLOZLE-KKBFWMGOSA-N	NeuAc-GM2	N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-1,4-beta-D-glucosyl-N-acylsphingosine	N-Acetyl-delta-galactosaminyl-(N-acetylneuraminyl)-delta-galactosyl-delta-glucosylceramide	C75H137N3O26	N-Acetylganglioside GM2	N-Acetyl-Ganglioside GM2	N-Acetyl-delta-galactosaminyl-(N-acetylneuraminyl)-delta-galactosyl-1,4-beta-delta-glucosyl-N-acylsphingosine	GM2	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H](C(O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC	N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide	GalNAc-beta1->4(Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer	II3NeuAcGgOse3Cer	1496.898	(2S,4S,5R)-5-acetamido-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid		chebi:62941		wikipedia	GM2;	;hmdb	HMDB04944;	;formula	C75H137N3O26;	;cas	104443-57-4;	;pmid	10529115	16521125	10887501	12468259;	;metacyc	CPD-1100
chebi:69147				lumutinine D		630.81820	C40H46N4O3	[H][C@]12Cc3c([nH]c4cc5C[C@@]6([H])[C@]7([H])C[C@]8([H])N(C)[C@@]([H])(Cc9c8n(C)c8ccccc98)[C@]7([H])CO[C@@]6(C)Oc5cc34)[C@]3([H])C[C@@]([H])([C@H]1CO)\\C(CN23)=C/C	GWCBDNHJGDACNP-KGZBLNCTSA-N	InChI=1S/C40H46N4O3/c1-5-20-17-44-34-14-26-25-16-37-21(11-31(25)41-38(26)35(44)12-23(20)28(34)18-45)10-30-24-13-36-39-27(22-8-6-7-9-32(22)43(39)4)15-33(42(36)3)29(24)19-46-40(30,2)47-37/h5-9,11,16,23-24,28-30,33-36,41,45H,10,12-15,17-19H2,1-4H3/b20-5-/t23-,24-,28-,29-,30+,33+,34+,35+,36+,40+/m1/s1				pmid	22148233;	;formula	C40H46N4O3
chebi:130695				1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		HYEFXMLKRFQNEN-UDWIDTORSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5CC5	InChI=1S/C34H48N4O7/c1-22-17-38(23(2)20-39)33(40)28-15-26(35-34(41)36-27-11-13-30-31(16-27)44-21-43-30)10-12-29(28)45-24(3)7-5-6-14-42-32(22)19-37(4)18-25-8-9-25/h10-13,15-16,22-25,32,39H,5-9,14,17-21H2,1-4H3,(H2,35,36,41)/t22-,23+,24+,32-/m0/s1	624.769	C34H48N4O7		chebi:24995		lincs	LSM-42244;	;formula	C34H48N4O7
chebi:93135				1-ethyl-4-(2-propan-2-ylidenehydrazinyl)-5-pyrazolo[3,4-b]pyridinecarboxylic acid ethyl ester		289.334	C14H19N5O2	InChI=1S/C14H19N5O2/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2/h7-8H,5-6H2,1-4H3,(H,15,18)	CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC	OPQRBXUBWHDHPQ-UHFFFAOYSA-N				lincs	LSM-3446;	;formula	C14H19N5O2
chebi:103735				N-[[(2S,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methyl-2-thiophenesulfonamide		C23H33N3O5S2	InChI=1S/C23H33N3O5S2/c1-16-13-26(17(2)15-27)22(28)12-18-11-19(24(3)4)8-9-20(18)31-21(16)14-25(5)33(29,30)23-7-6-10-32-23/h6-11,16-17,21,27H,12-15H2,1-5H3/t16-,17+,21-/m1/s1	AXGDQZYYEHOPOR-LLGFUMIMSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CS3)[C@@H](C)CO	495.658		chebi:23665		lincs	LSM-15079;	;formula	C23H33N3O5S2
chebi:127252				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone		InChI=1S/C29H39N3O5/c1-30-13-15-31(16-14-30)29(34)17-26-11-12-27-28(37-26)21-35-20-23(33)19-32(27)18-22-7-9-25(10-8-22)36-24-5-3-2-4-6-24/h2-10,23,26-28,33H,11-21H2,1H3/t23-,26+,27+,28-/m1/s1	FCHIDXPGMXGYQM-HBMTYJCASA-N	C29H39N3O5	509.638	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3CC4=CC=C(C=C4)OC5=CC=CC=C5)O		chebi:35618		lincs	LSM-38812;	;formula	C29H39N3O5
chebi:122353				N-[(2S,3S,6S)-6-[2-[[(2,5-difluoroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide		InChI=1S/C21H30F2N4O5/c22-14-1-3-16(23)18(11-14)26-21(30)24-6-5-15-2-4-17(19(13-28)32-15)25-20(29)12-27-7-9-31-10-8-27/h1,3,11,15,17,19,28H,2,4-10,12-13H2,(H,25,29)(H2,24,26,30)/t15-,17-,19+/m0/s1	C21H30F2N4O5	C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)NC2=C(C=CC(=C2)F)F)CO)NC(=O)CN3CCOCC3	ULTMRAJJWBMPBO-VDZJLULYSA-N	456.484		chebi:22475		lincs	LSM-33796;	;formula	C21H30F2N4O5
chebi:65706				cyclomontanin A		BJDACJTXTXRXOB-YOGBPHHOSA-N	2-[(6S,9R,12S,15S,18S,23aS)-18-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-12-methyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptaoxodocosahydro-1H-pyrrolo[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosin-9-yl]acetamide	cyclo(L-alanyl-L-tryptophyl-L-threonyl-L-prolylglycyl-L-leucyl-L-asparaginyl)	739.81850	C35H49N9O9	InChI=1S/C35H49N9O9/c1-17(2)12-23-32(50)42-25(14-27(36)46)31(49)39-18(3)30(48)41-24(13-20-15-37-22-9-6-5-8-21(20)22)33(51)43-29(19(4)45)35(53)44-11-7-10-26(44)34(52)38-16-28(47)40-23/h5-6,8-9,15,17-19,23-26,29,37,45H,7,10-14,16H2,1-4H3,(H2,36,46)(H,38,52)(H,39,49)(H,40,47)(H,41,48)(H,42,50)(H,43,51)/t18-,19+,23-,24-,25-,26-,29-/m0/s1	[H][C@@]12CCCN1C(=O)[C@@]([H])(NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC2=O)[C@@H](C)O		chebi:24613		pmid	18687006;	;formula	C35H49N9O9;	;reaxys	18863997
chebi:94842				N,2-dimethyl-1-phenylpropan-2-amine		C22H34N2	CC(C)(CC1=CC=CC=C1)NC.CC(C)(CC1=CC=CC=C1)NC	NOVKIURGAXWREA-UHFFFAOYSA-N	InChI=1S/2C11H17N/c2*1-11(2,12-3)9-10-7-5-4-6-8-10/h2*4-8,12H,9H2,1-3H3	326.520				lincs	LSM-6058;	;formula	C22H34N2
chebi:92603				2-[5-[(4-methylphenyl)methylthio]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine		InChI=1S/C20H18N4S2/c1-15-7-9-16(10-8-15)14-26-20-23-22-19(18-6-2-3-11-21-18)24(20)13-17-5-4-12-25-17/h2-12H,13-14H2,1H3	CC1=CC=C(C=C1)CSC2=NN=C(N2CC3=CC=CS3)C4=CC=CC=N4	C20H18N4S2	378.517	MOYWWOZMMWATFP-UHFFFAOYSA-N				lincs	LSM-2754;	;formula	C20H18N4S2
chebi:121303				2-(2-bromophenyl)-5-[(7-nitro-4-quinazolinyl)oxymethyl]-1,3,4-oxadiazole		WMBXXLUVJAZNPC-UHFFFAOYSA-N	C1=CC=C(C(=C1)C2=NN=C(O2)COC3=NC=NC4=C3C=CC(=C4)[N+](=O)[O-])Br	C17H10BrN5O4	428.197	InChI=1S/C17H10BrN5O4/c18-13-4-2-1-3-11(13)17-22-21-15(27-17)8-26-16-12-6-5-10(23(24)25)7-14(12)19-9-20-16/h1-7,9H,8H2				lincs	LSM-32746;	;formula	C17H10BrN5O4
chebi:125722				1-[(3S,9R,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C34H46ClN5O8S	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl	720.278	XQVZVPLVZQHPJK-XSIZLMRRSA-N	InChI=1S/C34H46ClN5O8S/c1-21-18-40(22(2)20-41)33(42)29-17-27(36-34(43)37-32-24(4)38-48-25(32)5)12-15-30(29)47-23(3)9-7-8-16-46-31(21)19-39(6)49(44,45)28-13-10-26(35)11-14-28/h10-15,17,21-23,31,41H,7-9,16,18-20H2,1-6H3,(H2,36,37,43)/t21-,22-,23+,31+/m1/s1		chebi:24995		lincs	LSM-37291;	;formula	C34H46ClN5O8S
chebi:81886				2,3-Dehydro-UWM6		C19H16O5	DAZPSZLIQWNPOM-WHCXFUJUSA-N	324.32730	Prejadomycin	InChI=1S/C19H16O5/c1-9-5-13(21)17-11-6-10-3-2-4-12(20)15(10)18(23)16(11)14(22)8-19(17,24)7-9/h2-6,17,20,23-24H,7-8H2,1H3/t17?,19-/m1/s1	CC1=CC(=O)C2c3cc4cccc(O)c4c(O)c3C(=O)C[C@]2(O)C1				kegg	C18679;	;formula	C19H16O5
chebi:121326				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-(3,4-dimethoxyphenyl)-5-tetrazolyl]thio]acetamide		C19H19N5O5S	COC1=C(C=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=CC4=C(C=C3)OCCO4)OC	InChI=1S/C19H19N5O5S/c1-26-14-6-4-13(10-16(14)27-2)24-19(21-22-23-24)30-11-18(25)20-12-3-5-15-17(9-12)29-8-7-28-15/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,25)	429.451	WRRGFFYTLWGXFT-UHFFFAOYSA-N				lincs	LSM-32769;	;formula	C19H19N5O5S
chebi:69145				lumutinine B		InChI=1S/C42H48N4O4/c1-21(47)29-18-48-19-30-24(29)14-36-41-27(17-34(30)43(36)3)23-11-12-38-28(39(23)46(41)6)13-32-25-15-37-40-26(22-9-7-8-10-33(22)45(40)5)16-35(44(37)4)31(25)20-49-42(32,2)50-38/h7-12,18,24-25,30-32,34-37H,13-17,19-20H2,1-6H3/t24-,25+,30+,31+,32-,34-,35-,36-,37-,42-/m0/s1	[H][C@]12C[C@@]3([H])C(=COC[C@@]3([H])[C@]([H])(Cc3c1n(C)c1c4C[C@@]5([H])[C@]6([H])C[C@]7([H])N(C)[C@@]([H])(Cc8c7n(C)c7ccccc87)[C@]6([H])CO[C@@]5(C)Oc4ccc31)N2C)C(C)=O	DNJGHPRRCVYEAK-USFITAIASA-N	C42H48N4O4	672.85490				pmid	22148233;	;formula	C42H48N4O4
chebi:116992				1-cyclohexyl-3-(2-ethylphenyl)urea		ZUFAXYGISWKBNQ-UHFFFAOYSA-N	CCC1=CC=CC=C1NC(=O)NC2CCCCC2	C15H22N2O	246.349	InChI=1S/C15H22N2O/c1-2-12-8-6-7-11-14(12)17-15(18)16-13-9-4-3-5-10-13/h6-8,11,13H,2-5,9-10H2,1H3,(H2,16,17,18)				lincs	LSM-28440;	;formula	C15H22N2O
chebi:94167				7-[[(1R,4aS,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-1-benzopyran-2-one		C24H30O4	InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3/t18-,20-,21-,24+/m1/s1	382.494	C[C@@]12CC[C@H](C([C@H]1CCC(=C)[C@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)C)O	FCWYNTDTQPCVPG-XLRKYUMYSA-N				lincs	LSM-4785;	;formula	C24H30O4
chebi:105745				2,6-dimethyl-N-(4-methylphenyl)-4-quinolinamine		InChI=1S/C18H18N2/c1-12-4-7-15(8-5-12)20-18-11-14(3)19-17-9-6-13(2)10-16(17)18/h4-11H,1-3H3,(H,19,20)	BNEVHZDJSBSDRX-UHFFFAOYSA-N	C18H18N2	CC1=CC=C(C=C1)NC2=CC(=NC3=C2C=C(C=C3)C)C	262.350				lincs	LSM-17107;	;formula	C18H18N2
chebi:129344				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=CS4)[C@@H](C)CO	InChI=1S/C29H33F3N4O6S2/c1-18-15-36(19(2)17-37)26(38)14-20-13-23(34-28(39)33-22-8-6-21(7-9-22)29(30,31)32)10-11-24(20)42-25(18)16-35(3)44(40,41)27-5-4-12-43-27/h4-13,18-19,25,37H,14-17H2,1-3H3,(H2,33,34,39)/t18-,19+,25+/m1/s1	654.724	C29H33F3N4O6S2	RZPZGKHPZSWXCV-WYEJZRMESA-N				lincs	LSM-40895;	;formula	C29H33F3N4O6S2
chebi:86432				1-hexadecyl-2-[(9Z)-eicosenoyl]-sn-glycero-3-phosphocholine		C44H88NO7P	InChI=1S/C44H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h23-24,43H,6-22,25-42H2,1-5H3/b24-23-/t43-/m1/s1	(2R)-3-(hexadecyloxy)-2-{[(9Z)-icos-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(O-16:0/20:1(9Z))	774.14580	CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCCCC	KDJNGPJWWLDTBH-IJPQMANRSA-N		chebi:36702	chebi:67066		formula	C44H88NO7P;	;lipid_maps_instance	LMGP01020052
chebi:83911				diniconazole-M		326.22100	InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+/t14-/m0/s1	CC(C)(C)[C@@H](O)C(=C/c1ccc(Cl)cc1Cl)\\n1cncn1	C15H17Cl2N3O	FBOUIAKEJMZPQG-BLXFFLACSA-N	(1E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol	Diniconazole (-)	(R)-diniconazole		chebi:83909		cas	83657-18-5;	;pesticides	diniconazole-m;	;reaxys	7381524;	;formula	C15H17Cl2N3O
chebi:126710				(6S,7R,8S)-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		447.527	JIIQCTZKSPLLJR-VDKIKQQVSA-N	C26H29N3O4	CC(C)NC(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC	InChI=1S/C26H29N3O4/c1-17(2)27-26(32)28-14-22-25(23(16-30)29(22)24(31)15-28)20-10-6-18(7-11-20)4-5-19-8-12-21(33-3)13-9-19/h6-13,17,22-23,25,30H,14-16H2,1-3H3,(H,27,32)/t22-,23-,25-/m1/s1				lincs	LSM-38273;	;formula	C26H29N3O4
chebi:128926				N-ethyl-3-fluoro-N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]benzamide		CCC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CN(CC)C(=O)C3=CC(=CC=C3)F	398.471	IEPBIIJIEGXQRE-RZUBCFFCSA-N	C23H27FN2O3	InChI=1S/C23H27FN2O3/c1-3-21(28)26-19(22(20(26)15-27)16-9-6-5-7-10-16)14-25(4-2)23(29)17-11-8-12-18(24)13-17/h5-13,19-20,22,27H,3-4,14-15H2,1-2H3/t19-,20+,22-/m1/s1				lincs	LSM-40478;	;formula	C23H27FN2O3
chebi:117338				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C24H32N2O5	InChI=1S/C24H32N2O5/c27-14-21-24-19(12-17(30-21)13-23(29)26-8-2-1-3-9-26)18-11-16(6-7-20(18)31-24)25-22(28)10-15-4-5-15/h6-7,11,15,17,19,21,24,27H,1-5,8-10,12-14H2,(H,25,28)/t17-,19+,21+,24-/m1/s1	428.522	LQLAETCVZWZFIB-OFYLTFBOSA-N	C1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5				lincs	LSM-28787;	;formula	C24H32N2O5
chebi:29005		chebi:41506	chebi:4009	chebi:23472		cyclohexane		CYCLOHEXANE	XDTMQSROBMDMFD-UHFFFAOYSA-N	InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2	hexanaphthene	84.15948	Cyclohexan	C1CCCCC1	Cyclohexane	C6H12	cyclohexane	hexahydrobenzene	hexamethylene				wikipedia	Cyclohexane;	;pdbechem	CHX;	;kegg	C11249;	;formula	C6H12;	;cas	110-82-7;	;metacyc	CPD-8923;	;pmid	24334480	11234809;	;beilstein	1900225;	;hmdb	HMDB29597;	;gmelin	1662;	;drugbank	DB03561;	;reaxys	1900225
chebi:106612				4-fluoro-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C27H34FN3O5	InChI=1S/C27H34FN3O5/c1-6-25(32)31-14-17(2)24(35-5)15-30(4)27(34)22-12-11-21(13-23(22)36-16-18(31)3)29-26(33)19-7-9-20(28)10-8-19/h7-13,17-18,24H,6,14-16H2,1-5H3,(H,29,33)/t17-,18-,24+/m1/s1	499.575	CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@H]1C)C)OC)C	UMCPMTYKFZLTFT-GGUMNFRJSA-N		chebi:24995		lincs	LSM-17970;	;formula	C27H34FN3O5
chebi:69545				6-cis-Docosenamide		COUPDYRANTUKKV-MSUUIHNZSA-N	C22H43NO	InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h16-17H,2-15,18-21H2,1H3,(H2,23,24)/b17-16-	CCCCCCCCCCCCCCC\\C=C/CCCCC(N)=O	337.58290		chebi:29348		pmid	21973054;	;formula	C22H43NO
chebi:43468		chebi:35122	chebi:43465		(2R,3S)-3-isopropylmalic acid		3-Carboxy-2-hydroxy-4-methylpentanoate	(2R,3S)-2-hydroxy-3-isopropylsuccinic acid	(2R,3S)-2-hydroxy-3-(propan-2-yl)butanedioic acid	3-Isopropylmalate	C7H12O5	2-D-threo-hydroxy-3-carboxyisocaproic acid	RNQHMTFBUSSBJQ-CRCLSJGQSA-N	InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1	(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoic acid	176.16718	2-D-threo-Hydroxy-3-carboxy-isocaproate	CC(C)[C@@H]([C@@H](O)C(O)=O)C(O)=O		chebi:35114		kegg	C04411;	;knapsack	C00019691;	;formula	C7H12O5	176.16718
chebi:133498				2-(omega-methylthio)alkylmaleate(2-)		a 2-(omega-methylthio)alkylmaleate	0.0	(CH2)n.C6H6O4S		chebi:28965		metacyc	CPD-19484;	;formula	(CH2)n.C6H6O4S;	;pmid	19597944
chebi:9724				Trilobolide		Trilobolide	InChI=1S/C27H38O10/c1-9-13(3)22(29)34-18-11-17-20(15(18)5)21-27(33,26(8,32)24(31)36-21)19(35-23(30)14(4)10-2)12-25(17,7)37-16(6)28/h9,14,17-19,21,32-33H,10-12H2,1-8H3/b13-9-/t14-,17-,18+,19-,21-,25-,26+,27+/m0/s1	C27H38O10	FIAZIVNRHQWTPY-QAAPNFDWSA-N	522.586	CC[C@H](C)C(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2C[C@@H](OC(=O)C(\\C)=C/C)C(C)=C2[C@@H]2OC(=O)[C@@](C)(O)[C@@]12O		chebi:37667		cas	50657-07-3;	;kegg	C09563;	;knapsack	C00003377;	;formula	C27H38O10
chebi:42202		chebi:42197	chebi:86150	chebi:4307		daidzein 7-O-beta-D-glucoside		3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside	7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-chromen-4-one	OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O	C21H20O9	Daidzein 7-O-glucoside	InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1	KYQZWONCHDNPDP-QNDFHXLGSA-N	daidzein 7-O-glucoside	Daidzin	daidzein 7-glucoside	416.37810	daidzoside	DAIDZIN		chebi:74630	chebi:22798	chebi:38755		wikipedia	Daidzin;	;pdbechem	DZN;	;kegg	C10216;	;formula	C21H20O9	416.37810;	;lipid_maps_instance	LMPK12050013;	;cas	552-66-9;	;metacyc	CPD-3424;	;knapsack	C00002518;	;pmid	25845411	8433985	24483603	25746576	25209298	25236207	24154619	18613661;	;beilstein	59741;	;hmdb	HMDB33991;	;drugbank	DB02115;	;reaxys	59741
chebi:100019				1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C20H26F3N5O4/c1-31-12-15-10-28(27-26-15)9-8-16-6-7-17(18(11-29)32-16)25-19(30)24-14-4-2-13(3-5-14)20(21,22)23/h2-5,10,16-18,29H,6-9,11-12H2,1H3,(H2,24,25,30)/t16-,17-,18-/m1/s1	457.448	C20H26F3N5O4	COCC1=CN(N=N1)CC[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	ZOURSNKVQGBTHH-KZNAEPCWSA-N				lincs	LSM-11398;	;formula	C20H26F3N5O4
chebi:62462				isoguanine		6-amino-1,3-dihydro-2H-purin-2-one	6-amino-3,7-dihydro-purin-2-one	2-hydroxyadenine	isoguanine	6-amino-3,7-dihydro-2H-purin-2-one	2-oxoadenine	6-amino-7H-purin-2-ol	InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)	C5H5N5O	DRAVOWXCEBXPTN-UHFFFAOYSA-N	6-amino-3,9-dihydro-2H-purin-2-one	6-amino-9H-purin-2-ol	151.12610	Nc1nc(=O)[nH]c2nc[nH]c12				cas	3373-53-3;	;reaxys	151787;	;formula	C5H5N5O;	;pmid	14709079	1018622	14615972	8841637	9726918
chebi:114347				N-[1-[4-(4-methylphenyl)-2-thiazolyl]-4-piperidinyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide		IYJMSEMFSSBVGH-UHFFFAOYSA-N	471.595	InChI=1S/C23H25N3O4S2/c1-16-2-4-17(5-3-16)20-15-31-23(24-20)26-10-8-18(9-11-26)25-32(27,28)19-6-7-21-22(14-19)30-13-12-29-21/h2-7,14-15,18,25H,8-13H2,1H3	CC1=CC=C(C=C1)C2=CSC(=N2)N3CCC(CC3)NS(=O)(=O)C4=CC5=C(C=C4)OCCO5	C23H25N3O4S2				lincs	LSM-25807;	;formula	C23H25N3O4S2
chebi:101990				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)OC[C@H]1C)C)OC)C	C24H37N5O5S	507.648	InChI=1S/C24H37N5O5S/c1-7-10-29-12-17(2)22(33-6)13-28(5)24(30)20-9-8-19(11-21(20)34-15-18(29)3)26-35(31,32)23-14-27(4)16-25-23/h8-9,11,14,16-18,22,26H,7,10,12-13,15H2,1-6H3/t17-,18-,22+/m1/s1	LWIIWTGMFNHRDM-HMFYCAOWSA-N		chebi:24995		lincs	LSM-13351;	;formula	C24H37N5O5S
chebi:10				(+)-Atherospermoline		C36H38N2O6	594.698	(+)-Atherospermoline	COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@@H]6N(C)CCc7cc(OC)c(O)c(Oc1cc23)c67)ccc5O)cc4	InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m0/s1	XGEAUXVPBXUBKN-NSOVKSMOSA-N				cas	21008-67-3;	;kegg	C11141;	;knapsack	C00001814;	;formula	C36H38N2O6
chebi:123926				1-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CNC	576.728	C33H44N4O5	InChI=1S/C33H44N4O5/c1-22-20-37(23(2)21-38)32(39)28-18-26(35-33(40)36-29-14-9-12-25-11-5-6-13-27(25)29)15-16-30(28)42-24(3)10-7-8-17-41-31(22)19-34-4/h5-6,9,11-16,18,22-24,31,34,38H,7-8,10,17,19-21H2,1-4H3,(H2,35,36,40)/t22-,23+,24+,31+/m1/s1	DSXVWRRZDLHRDJ-WIZGYELTSA-N		chebi:24995		lincs	LSM-35368;	;formula	C33H44N4O5
chebi:60543				m-azobenzenesulfonate		NUUWITGRVBOIOF-BUHFOSPRSA-M	261.27600	InChI=1S/C12H10N2O3S/c15-18(16,17)12-8-4-7-11(9-12)14-13-10-5-2-1-3-6-10/h1-9H,(H,15,16,17)/p-1/b14-13+	azobenzene-3-sulfonate	[O-]S(=O)(=O)c1cccc(c1)\\N=N\\c1ccccc1	C12H9N2O3S	3-(2-phenyldiazenyl)-benzenesulfonate	3-[(E)-phenyldiazenyl]benzenesulfonate		chebi:53348		pmid	13897619;	;formula	C12H9N2O3S
chebi:128784				(1S)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-[(1-methyl-4-imidazolyl)sulfonyl]-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C27H29FN6O5S/c1-31-11-23(29-16-31)40(37,38)33-13-27(14-33)15-34(26(36)30-18-6-4-17(28)5-7-18)22(12-35)25-24(27)20-9-8-19(39-3)10-21(20)32(25)2/h4-11,16,22,35H,12-15H2,1-3H3,(H,30,36)/t22-/m1/s1	CN1C=C(N=C1)S(=O)(=O)N2CC3(C2)CN([C@@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO)C(=O)NC6=CC=C(C=C6)F	GSFSHJGWCPBMNU-JOCHJYFZSA-N	C27H29FN6O5S	568.622				lincs	LSM-40336;	;formula	C27H29FN6O5S
chebi:95297				LSM-6645		260.356	MTLJBAFNMHPGBV-UHFFFAOYSA-N	InChI=1S/C14H16N2OS/c1-2-11-3-5-12(6-4-11)7-8-13(17)16-14-15-9-10-18-14/h3-8H,2,9-10H2,1H3,(H,15,16,17)	C14H16N2OS	CCC1=CC=C(C=C1)C=CC(=O)NC2=NCCS2				lincs	LSM-6645;	;formula	C14H16N2OS
chebi:116327				N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-3-isoxazolyl)-N'-phenylbutanediamide		CC1=CC(=NO1)NC(=O)CCC(=O)N(C2=CC=CC=C2)C(C3=CC=NC=C3)C(=O)NC4CCCC4	InChI=1S/C26H29N5O4/c1-18-17-22(30-35-18)29-23(32)11-12-24(33)31(21-9-3-2-4-10-21)25(19-13-15-27-16-14-19)26(34)28-20-7-5-6-8-20/h2-4,9-10,13-17,20,25H,5-8,11-12H2,1H3,(H,28,34)(H,29,30,32)	IUDUNQCOMAYBCM-UHFFFAOYSA-N	C26H29N5O4	475.541				lincs	LSM-27781;	;formula	C26H29N5O4
chebi:7626				Norerythrostachaldine		C23H37NO5	UYLBTGMINJIZAG-PQTOTZOPSA-N	InChI=1S/C23H37NO5/c1-14-15(11-20(28)29-10-9-24-4)5-6-16-21(14)17(26)12-18-22(16,2)8-7-19(27)23(18,3)13-25/h11,13-14,16-19,21,24,26-27H,5-10,12H2,1-4H3/b15-11+/t14-,16-,17-,18+,19-,21-,22+,23+/m0/s1	Norerythrostachaldine	407.544	CNCCOC(=O)\\C=C1/CC[C@H]2[C@@H]([C@@H](O)C[C@@H]3[C@]2(C)CC[C@H](O)[C@]3(C)C=O)[C@H]1C				cas	55729-25-4;	;kegg	C08701;	;knapsack	C00001657;	;formula	C23H37NO5
chebi:122298				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		449.498	InChI=1S/C22H31N3O7/c26-13-20-17(24-22(28)15-1-4-18-19(11-15)31-14-30-18)3-2-16(32-20)5-6-23-21(27)12-25-7-9-29-10-8-25/h1,4,11,16-17,20,26H,2-3,5-10,12-14H2,(H,23,27)(H,24,28)/t16-,17+,20-/m1/s1	NAHOTKSUDDAWEB-FUHIMQAGSA-N	C22H31N3O7	C1C[C@@H]([C@H](O[C@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)C3=CC4=C(C=C3)OCO4		chebi:22475		lincs	LSM-33741;	;formula	C22H31N3O7
chebi:104943				N-(1,3-benzodioxol-5-yl)-5-oxo-2,3-dihydrothiazolo[3,2-a]pyrimidine-6-carboxamide		C14H11N3O4S	C1CSC2=NC=C(C(=O)N21)C(=O)NC3=CC4=C(C=C3)OCO4	InChI=1S/C14H11N3O4S/c18-12(9-6-15-14-17(13(9)19)3-4-22-14)16-8-1-2-10-11(5-8)21-7-20-10/h1-2,5-6H,3-4,7H2,(H,16,18)	317.321	JWYBEWDLIGFPPQ-UHFFFAOYSA-N				lincs	LSM-16306;	;formula	C14H11N3O4S
chebi:81304				Magnesium peroxide		[Mg++].[O-][O-]	56.30380	MgO2	SPAGIJMPHSUYSE-UHFFFAOYSA-N	InChI=1S/Mg.O2/c;1-2/q+2;-2				cas	14452-57-4;	;kegg	C17732;	;formula	MgO2
chebi:83842				(R)-oxpoconazole fumarate		bis({(2R)-2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl}(1H-imidazol-1-yl)methanone) (2E)-but-2-enedioate	InChI=1S/2C19H24ClN3O2.C4H4O4/c2*1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15;5-3(6)1-2-4(7)8/h2*6-9,11-12,14H,4-5,10,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*19-;/m11./s1	IKNXXTIMVROREQ-OMMCMWGNSA-N	C42H52Cl2N6O8	839.80400	OC(=O)\\C=C\\C(O)=O.CC1(C)CO[C@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1.CC1(C)CO[C@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1				formula	C42H52Cl2N6O8
chebi:74628				3-vinylbacteriochlorophyllide a		AVEDVDGOEJPOAB-IBHSAMIZSA-L	InChI=1S/C35H38N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,16-17,20-21,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/t16-,17+,20-,21+,31-;/m1./s1	{3-[(3S,4S,13R,14R,21R)-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinyl-13,14-dihydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium	CC[C@@H]1[C@@H](C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(O)=O)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31	C35H36MgN4O5	616.98910		chebi:36244	chebi:25248		kegg	C18152;	;metacyc	CPD-9097;	;formula	C35H36MgN4O5;	;pmid	16571720
chebi:10102				zaleplon		C17H15N5O	zaleplon	CCN(C(C)=O)c1cccc(c1)-c1ccnc2c(cnn12)C#N	N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide	InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3	HUNXMJYCHXQEGX-UHFFFAOYSA-N	3'-(3-Cyanopyrazolo(1,5-a)pyrimidin-7-yl)-N-ethylacetanilide	305.33390		chebi:18379		wikipedia	Zaleplon;	;beilstein	8153844;	;lincs	LSM-5971;	;kegg	C07484	D00530;	;formula	C17H15N5O;	;drugbank	DB00962;	;cas	151319-34-5;	;patent	US4626538
chebi:117998				2-[(2R,5S,6R)-6-(hydroxymethyl)-5-(1-oxopropylamino)-2-oxanyl]acetic acid methyl ester		InChI=1S/C12H21NO5/c1-3-11(15)13-9-5-4-8(6-12(16)17-2)18-10(9)7-14/h8-10,14H,3-7H2,1-2H3,(H,13,15)/t8-,9+,10+/m1/s1	259.299	C12H21NO5	RKZMUCFCOIAGGT-UTLUCORTSA-N	CCC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CC(=O)OC				lincs	LSM-29447;	;formula	C12H21NO5
chebi:115805				1-[(5R,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		InChI=1S/C26H34N4O5/c1-17-14-30(19(3)31)18(2)16-35-23-13-21(28-26(33)27-20-9-7-6-8-10-20)11-12-22(23)25(32)29(4)15-24(17)34-5/h6-13,17-18,24H,14-16H2,1-5H3,(H2,27,28,33)/t17-,18-,24+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	482.573	C26H34N4O5	MYURTGQUXIJGDV-GGUMNFRJSA-N		chebi:24995		lincs	LSM-27262;	;formula	C26H34N4O5
chebi:86166				1-eicosanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine		Phosphatidylcholine(20:0/18:0)	818.19830	InChI=1S/C46H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h44H,6-43H2,1-5H3/t44-/m1/s1	C46H92NO8P	GPCho(20:0/18:0)	PC(20:0/18:0)	GPCho(38:0)	Phosphatidylcholine(38:0)	(2R)-3-(icosanoyloxy)-2-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	1-Arachidonyl-2-stearoyl-sn-glycero-3-phosphocholine	PFDOAXXOABJINJ-USYZEHPZSA-N		chebi:66861		hmdb	HMDB08267;	;formula	C46H92NO8P;	;lipid_maps_instance	LMGP01011004
chebi:38342				L-sorbose 1-phosphate		OC[C@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O	InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5+,6+/m0/s1	L-xylo-Hexulose 1-phosphate	L-xylo-hex-2-ulose 1-(dihydrogen phosphate)	L-Sorbose 1-phosphate	L-sorbose 1-(dihydrogen phosphate)	1-O-phosphono-L-sorbose	260.13578	C6H13O9P	L-Sorbose 1P	ZKLLSNQJRLJIGT-OTWZMJIISA-N		chebi:28173		beilstein	1728988;	;kegg	C02888;	;knapsack	C00019630;	;formula	C6H13O9P
chebi:76067				1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine		880.26300	SONRUZAYRBQUDC-MXFRPCGWSA-N	2-hydroxydocosanoyl sulfatide	CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	2-hydroxydocosanoylgalactosylceramide sulfate	(2R)-2-hydroxy-N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}docosanamide	C46H89NO12S	1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxydocosanoyl]sphingosine	InChI=1S/C46H89NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(50)45(53)47-38(39(49)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2)37-57-46-43(52)44(59-60(54,55)56)42(51)41(36-48)58-46/h32,34,38-44,46,48-52H,3-31,33,35-37H2,1-2H3,(H,47,53)(H,54,55,56)/b34-32+/t38-,39+,40+,41+,42-,43+,44-,46+/m0/s1		chebi:18318	chebi:18390		formula	C46H89NO12S
chebi:52589				1-lyso-2-alkylphosphatidylcholine		2-alkylglycero-3-phosphocholine	C[N+](C)(C)CCOP(O)(=O)OCC(CO)O[*]	1-lyso-2-alkylphosphatidylcholines	C8H20NO6PR	257.22130		chebi:64590		formula	C8H20NO6PR
chebi:80938				Isocaespitol		432.61900	OVZBIWJSECOXAT-RWBGOSSDSA-N	C15H25Br2ClO2	InChI=1S/C15H25Br2ClO2/c1-13(2)10(16)8-12(19)15(4,20-13)9-5-6-14(3,17)11(18)7-9/h9-12,19H,5-8H2,1-4H3/t9-,10+,11+,12+,14+,15+/m0/s1	CC1(C)O[C@@](C)([C@H](O)C[C@H]1Br)C1CC[C@@](C)(Br)[C@H](Cl)C1				cas	53915-39-2;	;kegg	C17112;	;knapsack	C00011692;	;formula	C15H25Br2ClO2
chebi:32313				Zinc undecylenate		2C11H19O2.Zn	Zinc undecylenate				cas	557-08-4;	;kegg	D01124;	;formula	2C11H19O2.Zn
chebi:58214				kanamycin A(4+)		SBUJHOSQTJFQJX-NOAMYHISSA-R	488.53040	kanamycin A tetracation	C18H40N4O11	kanamycin A	[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1	(1S,2R,3R,4S,6R)-4,6-diazaniumyl-3-(6-azaniumyl-6-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-azaniumyl-3-deoxy-alpha-D-glucopyranoside				formula	C18H40N4O11
chebi:122126				[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)-2-thieno[2,3-b]pyridinyl]-cyclopropylmethanone		UWBCHNUFEKEGCH-UHFFFAOYSA-N	C16H11F3N2OS2	368.399	InChI=1S/C16H11F3N2OS2/c17-16(18,19)8-6-9(10-2-1-5-23-10)21-15-11(8)12(20)14(24-15)13(22)7-3-4-7/h1-2,5-7H,3-4,20H2	C1CC1C(=O)C2=C(C3=C(S2)N=C(C=C3C(F)(F)F)C4=CC=CS4)N				lincs	LSM-33569;	;formula	C16H11F3N2OS2
chebi:107575				N-(2-fluorophenyl)-N'-[[2-[2-oxo-2-(1-pyrrolidinyl)ethoxy]phenyl]methylideneamino]oxamide		XASZQGNYHHWPOW-UHFFFAOYSA-N	InChI=1S/C21H21FN4O4/c22-16-8-2-3-9-17(16)24-20(28)21(29)25-23-13-15-7-1-4-10-18(15)30-14-19(27)26-11-5-6-12-26/h1-4,7-10,13H,5-6,11-12,14H2,(H,24,28)(H,25,29)	412.415	C21H21FN4O4	C1CCN(C1)C(=O)COC2=CC=CC=C2C=NNC(=O)C(=O)NC3=CC=CC=C3F		chebi:22475		lincs	LSM-18931;	;formula	C21H21FN4O4
chebi:98914				LSM-10293		InChI=1S/C28H39N3O4/c1-20-16-31(21(2)18-32)28(34)25-13-9-8-12-24(25)23-11-7-6-10-22(23)19-35-26(20)17-30(5)27(33)14-15-29(3)4/h6-13,20-21,26,32H,14-19H2,1-5H3/t20-,21-,26+/m1/s1	IEBNCDQMHLDDBS-YPCDYVTLSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CCN(C)C)[C@H](C)CO	C28H39N3O4	481.628				lincs	LSM-10293;	;formula	C28H39N3O4
chebi:128821				(6R,7S,8R)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		447.527	HWTLLAZAXGMWGF-LSQMVHIFSA-N	CCCNC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)OC	C26H29N3O4	InChI=1S/C26H29N3O4/c1-3-13-27-26(32)28-15-22-25(23(17-30)29(22)24(31)16-28)20-11-9-18(10-12-20)7-8-19-5-4-6-21(14-19)33-2/h4-6,9-12,14,22-23,25,30H,3,13,15-17H2,1-2H3,(H,27,32)/t22-,23-,25-/m0/s1				lincs	LSM-40373;	;formula	C26H29N3O4
chebi:31188				Allyl cyclohexylpropionate		TWXUTZNBHUWMKJ-UHFFFAOYSA-N	C=CCOC(=O)CCC1CCCCC1	C12H20O2	2-Propenyl 3-cyclohexylpropanoate	InChI=1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2	Allyl cyclohexylpropionate	196.286		chebi:35748		cas	2705-87-5;	;kegg	C12306;	;formula	C12H20O2
chebi:94248				N4-(4-chlorophenyl)-N2-methyl-5-nitropyrimidine-2,4,6-triamine		C11H11ClN6O2	294.697	CNC1=NC(=C(C(=N1)NC2=CC=C(C=C2)Cl)[N+](=O)[O-])N	InChI=1S/C11H11ClN6O2/c1-14-11-16-9(13)8(18(19)20)10(17-11)15-7-4-2-6(12)3-5-7/h2-5H,1H3,(H4,13,14,15,16,17)	BCKXEJXFSLDULK-UHFFFAOYSA-N				lincs	LSM-4871;	;formula	C11H11ClN6O2
chebi:129473				N-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		WIJHLCNCWFONNF-YVHKJVDXSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CN(C)C)[C@H](C)CO	InChI=1S/C23H31N3O5S/c1-16-13-26(17(2)15-27)23(28)20-12-18(10-11-21(20)31-22(16)14-25(3)4)24-32(29,30)19-8-6-5-7-9-19/h5-12,16-17,22,24,27H,13-15H2,1-4H3/t16-,17-,22+/m1/s1	461.576	C23H31N3O5S		chebi:35358		lincs	LSM-41024;	;formula	C23H31N3O5S
chebi:128989				(1R)-N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C25H28F2N4O3	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CCN(CC4)C(=O)NC5=C(C=C(C=C5)F)F)CO	PMKCOENNFNFKHO-FQEVSTJZSA-N	InChI=1S/C25H28F2N4O3/c1-30-21-12-16(34-2)4-5-17(21)22-23(30)20(13-32)28-14-25(22)7-9-31(10-8-25)24(33)29-19-6-3-15(26)11-18(19)27/h3-6,11-12,20,28,32H,7-10,13-14H2,1-2H3,(H,29,33)/t20-/m0/s1	470.513				lincs	LSM-40541;	;formula	C25H28F2N4O3
chebi:68744		chebi:67613		chaetoviridin D		rel-(6aS,9S,9aS)-5-chloro-8-hydroxy-8-(3-hydroxybutan-2-yl)-3-[(1E,3R,4R)-4-hydroxy-3-methylpent-1-en-1-yl]-6a-methyl-6-oxo-6a,8,9,9a-tetrahydro-6H-furo[2,3-h]isochromene-9-carboxylic acid	InChI=1S/C23H29ClO8/c1-10(12(3)25)6-7-14-8-15-16(9-31-14)17-18(21(28)29)23(30,11(2)13(4)26)32-22(17,5)20(27)19(15)24/h6-13,17-18,25-26,30H,1-5H3,(H,28,29)/b7-6+/t10-,11?,12-,13?,17-,18-,22+,23?/m1/s1	C[C@@H](O)[C@H](C)\\C=C\\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(O)(C(C)C(C)O)[C@H]([C@H]3C2=CO1)C(O)=O	C23H29ClO8	XRAUZMCPLQFGLF-OMTQDAGFSA-N	468.92500		chebi:25384	chebi:51689	chebi:38131		chemspider	10270653;	;reaxys	21577528;	;formula	C23H29ClO8;	;pmid	21548578
chebi:119262				LSM-30711		LHOOKUAZFMTYME-RLPNJSHFSA-N	536.684	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@@H](C)CO	InChI=1S/C30H36N2O5S/c1-21-13-15-25(16-14-21)38(35,36)31(4)18-29-22(2)17-32(23(3)19-33)30(34)28-12-8-7-11-27(28)26-10-6-5-9-24(26)20-37-29/h5-16,22-23,29,33H,17-20H2,1-4H3/t22-,23+,29-/m1/s1	C30H36N2O5S		chebi:35358		lincs	LSM-30711;	;formula	C30H36N2O5S
chebi:25271				methyl-branched fatty acyl-CoA		methyl-substituted fatty acyl-CoA	methyl-branched fatty acyl-coenzyme A	methyl-FA-coenzyme A	methyl-substituted fatty acyl-coenzyme A	methyl-FA-CoA	methyl-fatty acyl-CoA		chebi:61912		
chebi:53027				Delta(6)-trans,Delta(8)-cis-leukotriene B4		Delta(6)-trans,Delta(8)-cis-LTB4	InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7-,9-6-,14-10+,15-11+/t18-,19-/m1/s1	C20H32O4	CCCCC\\C=C/C[C@@H](O)\\C=C\\C=C/C=C/[C@@H](O)CCCC(O)=O	(5S,6E,8Z,10E,12R,14Z)-5,12-dihydroxyeicosa-6,8,10,14-tetraenoic acid	VNYSSYRCGWBHLG-GEWAPNICSA-N	5(S),12(R)-dihydroxy-6(E),8(Z),10(E),14(Z)-eicosatetraenoic acid	(5S,6E,8Z,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid	336.46570	5(S),12(R)-dihydroxy-6(E),8(Z),10(E),14(Z)-icosatetraenoic acid	(5S,12R,6E,8Z,10E,14Z)-5,12-dihydroxy-6,8,10,14-eicosatetraenoic acid	(6E,8Z)-LTB4		chebi:26208	chebi:15904	chebi:24654	chebi:35972	chebi:25029		beilstein	8442969;	;formula	C20H32O4
chebi:81768				Imicyafos		CCCSP(=O)(OCC)N1CCN(CC)\\C1=N/C#N	304.34900	C11H21N4O2PS	PPCUNNLZTNMXFO-ACCUITESSA-N	InChI=1S/C11H21N4O2PS/c1-4-9-19-18(16,17-6-3)15-8-7-14(5-2)11(15)13-10-12/h4-9H2,1-3H3/b13-11+				cas	140163-89-9;	;kegg	C18469;	;formula	C11H21N4O2PS
chebi:101280				LSM-12646		XYLRKRISJMFHFX-HRZDXHFQSA-N	C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20+,21+,22+/m0/s1	473.563		chebi:24995		lincs	LSM-12646;	;formula	C25H35N3O6
chebi:91152				8-(methylsulfinyl)octyl isothiocyanate		233.397	1-isothiocyanato-8-(methylsulfinyl)octane	C(CCCCS(C)=O)CCCN=C=S	C10H19NOS2	8-MeSO-octyl-NCS	BCRXKWOQVFKZAG-UHFFFAOYSA-N	8-methylsulfinyloctyl isothiocyanate	InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3	hirsutin				cas	31456-68-5;	;hmdb	HMDB35923;	;reaxys	1708483;	;formula	C10H19NOS2;	;pmid	11062158	21418358	10404541	24254774	24253962	25457500
chebi:121158				2-chloro-N-[2-[2-[(5-chloro-3-methyl-1-phenyl-4-pyrazolyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide		C20H17Cl2N5O2	CC1=NN(C(=C1C=NNC(=O)CNC(=O)C2=CC=CC=C2Cl)Cl)C3=CC=CC=C3	PTQJPIFHXHLRLI-UHFFFAOYSA-N	InChI=1S/C20H17Cl2N5O2/c1-13-16(19(22)27(26-13)14-7-3-2-4-8-14)11-24-25-18(28)12-23-20(29)15-9-5-6-10-17(15)21/h2-11H,12H2,1H3,(H,23,29)(H,25,28)	430.288		chebi:16180		lincs	LSM-32601;	;formula	C20H17Cl2N5O2
chebi:58414				1D-myo-inositol 1,3,4-trisphosphate(6-)		(1S,2S,3S,4S,5R,6R)-3,5,6-trihydroxycyclohexane-1,2,4-triyl tris(phosphate)	MMWCIQZXVOZEGG-MLQGYMEPSA-H	O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O	414.04790	1D-myo-inositol 1,3,4-trisphosphate	C6H9O15P3	InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4+,5+,6+/m1/s1				beilstein	4896056;	;formula	C6H9O15P3
chebi:107816				1-(1-oxo-2-phenylethyl)-4-piperidinecarboxylic acid		247.290	InChI=1S/C14H17NO3/c16-13(10-11-4-2-1-3-5-11)15-8-6-12(7-9-15)14(17)18/h1-5,12H,6-10H2,(H,17,18)	OTVPLNPLEZXHGE-UHFFFAOYSA-N	C1CN(CCC1C(=O)O)C(=O)CC2=CC=CC=C2	C14H17NO3		chebi:22160		lincs	LSM-19193;	;formula	C14H17NO3
chebi:66953				5-oxo-1,2-campholide		CC1(C)C2CC(=O)OC1(C)CC2=O	182.21640	C10H14O3	InChI=1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3	1,8,8-trimethyl-2-oxabicyclo[3.2.1]octane-3,6-dione	UDJVKSCOEHSXBZ-UHFFFAOYSA-N		chebi:50361		kegg	C02952;	;reaxys	1638102;	;formula	C10H14O3
chebi:69776				7alpha-hydroxylambertianic acid		[H][C@@]12C[C@@H](O)C(=C)[C@H](CCc3ccoc3)[C@@]1(C)CCC[C@]2(C)C(O)=O	C20H28O4	332.43390	InChI=1S/C20H28O4/c1-13-15(6-5-14-7-10-24-12-14)19(2)8-4-9-20(3,18(22)23)17(19)11-16(13)21/h7,10,12,15-17,21H,1,4-6,8-9,11H2,2-3H3,(H,22,23)/t15-,16+,17+,19+,20-/m0/s1	JKNRRIMICPNZHS-PNDFQMOFSA-N				pmid	21634415;	;formula	C20H28O4
chebi:116419				4-[(2-chloro-3-phenylprop-2-enylidene)amino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione		C1=CC=C(C=C1)C=C(C=NN2C(=NNC2=S)COC3=CC=CC=C3)Cl	BETBXBZZWDBHFR-UHFFFAOYSA-N	InChI=1S/C18H15ClN4OS/c19-15(11-14-7-3-1-4-8-14)12-20-23-17(21-22-18(23)25)13-24-16-9-5-2-6-10-16/h1-12H,13H2,(H,22,25)	370.858	C18H15ClN4OS		chebi:35618		lincs	LSM-27873;	;formula	C18H15ClN4OS
chebi:25935				hydroperoxyl		hydroperoxy radical	peroxyl radical	HO2(.)	HO2	perhydroxyl radical	hydroperoxyl	OUUQCZGPVNCOIJ-UHFFFAOYSA-N	hydrogen dioxide	InChI=1S/HO2/c1-2/h1H	dioxidanyl	33.00674	hydridodioxygen(.)	(HO2)(.)	[H]O[O]	hydroperoxo				cas	3170-83-0;	;gmelin	506;	;formula	HO2
chebi:116464				2-(1,3-benzodioxol-5-yl)-4-(dimethylaminomethylidene)-5-oxazolone		SSZDQYOVOQZKDY-UHFFFAOYSA-N	C13H12N2O4	260.246	InChI=1S/C13H12N2O4/c1-15(2)6-9-13(16)19-12(14-9)8-3-4-10-11(5-8)18-7-17-10/h3-6H,7H2,1-2H3	CN(C)C=C1C(=O)OC(=N1)C2=CC3=C(C=C2)OCO3				lincs	LSM-27918;	;formula	C13H12N2O4
chebi:95433				N-(2-aminophenyl)-4-[[[(2S,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@H](C)CO	InChI=1S/C33H43N5O4/c1-22-18-38(23(2)21-39)32(40)17-26-16-27(36(3)4)14-15-30(26)42-31(22)20-37(5)19-24-10-12-25(13-11-24)33(41)35-29-9-7-6-8-28(29)34/h6-16,22-23,31,39H,17-21,34H2,1-5H3,(H,35,41)/t22-,23+,31+/m0/s1	C33H43N5O4	573.727	ZBLCOVKAEUNWGN-INEJIFKHSA-N		chebi:22702		lincs	LSM-6812;	;formula	C33H43N5O4
chebi:128818				cyclopropyl-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-1-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone		C1CC1C(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4=NC=CS4)CO)C5=CC=CC=C5	369.482	InChI=1S/C20H23N3O2S/c24-11-16-18(14-4-2-1-3-5-14)20(23(16)10-17-21-8-9-26-17)12-22(13-20)19(25)15-6-7-15/h1-5,8-9,15-16,18,24H,6-7,10-13H2/t16-,18+/m0/s1	C20H23N3O2S	LUPCTIQIYASSGU-FUHWJXTLSA-N				lincs	LSM-40370;	;formula	C20H23N3O2S
chebi:589779				piperidinium		piperidine	C1CCCC[NH2+]1	piperidinium(1+)	hexahydropyridinium	piperidinium cation	InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2/p+1	NQRYJNQNLNOLGT-UHFFFAOYSA-O	C5H12N	piperidinium	86.156				gmelin	239816;	;formula	C5H12N;	;metacyc	PIPERIDINE
chebi:112324				3-bromo-N-[2-[(3R,6S)-6-[(4-methoxyphenyl)methyl]-3-(phenylmethyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]-4-methylbenzamide		InChI=1S/C30H33BrN4O2/c1-21-8-11-24(18-28(21)31)29(36)32-14-15-34-26(17-23-9-12-27(37-2)13-10-23)20-35-25(19-33-30(34)35)16-22-6-4-3-5-7-22/h3-13,18,25-26H,14-17,19-20H2,1-2H3,(H,32,36)/t25-,26+/m1/s1	HQCFZNPEJFNWGY-FTJBHMTQSA-N	CC1=C(C=C(C=C1)C(=O)NCCN2[C@H](CN3C2=NC[C@H]3CC4=CC=CC=C4)CC5=CC=C(C=C5)OC)Br	C30H33BrN4O2	561.513				lincs	LSM-23736;	;formula	C30H33BrN4O2
chebi:119124				N-[(2R,3R,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide		InChI=1S/C21H23Cl2N3O4/c22-16-5-3-13(8-17(16)23)10-25-20(28)9-15-4-6-18(19(12-27)30-15)26-21(29)14-2-1-7-24-11-14/h1-3,5,7-8,11,15,18-19,27H,4,6,9-10,12H2,(H,25,28)(H,26,29)/t15-,18+,19-/m0/s1	452.332	C1C[C@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC(=C(C=C2)Cl)Cl)CO)NC(=O)C3=CN=CC=C3	C21H23Cl2N3O4	AQOAQYOOWGGKER-IPELMVKDSA-N				lincs	LSM-30573;	;formula	C21H23Cl2N3O4
chebi:95565				4-[(4R,5R)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-2-methyl-3-butyn-2-ol		DFIFSWMEHHNDQD-RNHFSVANSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)(C)O)O[C@H]1CN(C)CC3=CC=C(C=C3)F)[C@@H](C)CO	518.643	C27H35FN2O5S	InChI=1S/C27H35FN2O5S/c1-19-15-30(20(2)18-31)36(33,34)26-11-8-21(12-13-27(3,4)32)14-24(26)35-25(19)17-29(5)16-22-6-9-23(28)10-7-22/h6-11,14,19-20,25,31-32H,15-18H2,1-5H3/t19-,20+,25+/m1/s1				lincs	LSM-6944;	;formula	C27H35FN2O5S
chebi:76167				lonazolac calcium		lonazolac.Ca	InChI=1S/2C17H13ClN2O2.Ca/c2*18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15;/h2*1-9,11H,10H2,(H,21,22);/q;;+2/p-2	lonazolac-Ca	calcium bis{[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]acetate}	Lonazolac calcium salt	C34H24CaCl2N4O4	663.56300	CAQGVXNKMLYRMF-UHFFFAOYSA-L	[Ca++].[O-]C(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1.[O-]C(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1				wikipedia	Lonazolac;	;kegg	D08142;	;formula	C34H24CaCl2N4O4;	;cas	75821-71-5;	;reaxys	6472137;	;pmid	9726694	6982566	6972772	9045528	7027681	1693604	2097865	6829215	7239397	2242085	3799197	6378745	6813698	6972771	2370919	7048748	3246140	7324561
chebi:109838				N,8-dimethyl-N-(3-methylphenyl)-4-oxo-5H-thieno[3,2-c]quinoline-2-carboxamide		IAIBBTPNZXNDBG-UHFFFAOYSA-N	362.447	C21H18N2O2S	InChI=1S/C21H18N2O2S/c1-12-5-4-6-14(9-12)23(3)21(25)18-11-16-19(26-18)15-10-13(2)7-8-17(15)22-20(16)24/h4-11H,1-3H3,(H,22,24)	CC1=CC(=CC=C1)N(C)C(=O)C2=CC3=C(S2)C4=C(C=CC(=C4)C)NC3=O				lincs	LSM-21266;	;formula	C21H18N2O2S
chebi:127875				LSM-39431		385.501	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2CO)C(=O)C3CC3)CNC(=O)NC(C)C	C22H31N3O3	InChI=1S/C22H31N3O3/c1-4-5-15-6-8-16(9-7-15)20-18(12-23-22(28)24-14(2)3)25(19(20)13-26)21(27)17-10-11-17/h4-9,14,17-20,26H,10-13H2,1-3H3,(H2,23,24,28)/t18-,19+,20+/m0/s1	ZSUGEGVLQGZVEF-XUVXKRRUSA-N				lincs	LSM-39431;	;formula	C22H31N3O3
chebi:76380				I11		3650.11300	C110H123N44O78P11	(IMP)11	InChI=1S/C110H123N44O78P11/c155-1-34-67(56(156)100(211-34)144-23-133-45-78(144)111-12-122-89(45)167)223-234(181,182)202-3-36-69(58(158)102(213-36)146-25-135-47-80(146)113-14-124-91(47)169)225-236(185,186)204-5-38-71(60(160)104(215-38)148-27-137-49-82(148)115-16-126-93(49)171)227-238(189,190)206-7-40-73(62(162)106(217-40)150-29-139-51-84(150)117-18-128-95(51)173)229-240(193,194)208-9-42-75(64(164)108(219-42)152-31-141-53-86(152)119-20-130-97(53)175)231-242(197,198)210-11-44-77(66(166)110(221-44)154-33-143-55-88(154)121-22-132-99(55)177)232-243(199,200)209-10-43-76(65(165)109(220-43)153-32-142-54-87(153)120-21-131-98(54)176)230-241(195,196)207-8-41-74(63(163)107(218-41)151-30-140-52-85(151)118-19-129-96(52)174)228-239(191,192)205-6-39-72(61(161)105(216-39)149-28-138-50-83(149)116-17-127-94(50)172)226-237(187,188)203-4-37-70(59(159)103(214-37)147-26-136-48-81(147)114-15-125-92(48)170)224-235(183,184)201-2-35-68(222-233(178,179)180)57(157)101(212-35)145-24-134-46-79(145)112-13-123-90(46)168/h12-44,56-77,100-110,155-166H,1-11H2,(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,111,122,167)(H,112,123,168)(H,113,124,169)(H,114,125,170)(H,115,126,171)(H,116,127,172)(H,117,128,173)(H,118,129,174)(H,119,130,175)(H,120,131,176)(H,121,132,177)(H2,178,179,180)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-/m1/s1	inosine11	IpIpIpIpIpIpIpIpIpIpI	HXCDVODIZZIXRM-DFHNBTAXSA-N	IMP11	single-stranded I11	OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O				pmid	3771789;	;formula	C110H123N44O78P11
chebi:15635		chebi:9482	chebi:15220	chebi:12075	chebi:18606	chebi:46069	chebi:10931		(6S)-5,6,7,8-tetrahydrofolic acid		(6S)-5,6,7,8-tetrahydrofolate	N-(5,6,7,8-tetrahydropteroyl)-L-glutamic acid	(6S)-5,6,7,8-tetrahydropteroylglutamate	N-[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid	(6S)-tetrahydrofolate	Tetrahydrofolate	InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1	5,6,7,8-Tetrahydrofolate	(6S)-Tetrahydrofolic acid	(6S)-H4folate	(6S)-5,6,7,8-TETRAHYDROFOLATE	Tetrahydrofolic acid	THF	(6S)-Tetrahydrofolate	445.42950	(6S)-THFA	MSTNYGQPCMXVAQ-RYUDHWBXSA-N	Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1	C19H23N7O6		chebi:20506		beilstein	101190;	;pdbechem	THG;	;kegg	C00101;	;formula	C19H23N7O6;	;cas	135-16-0;	;drugbank	DB02031
chebi:75815				myricetin 3-O-beta-D-galactopyranoside		InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21+/m1/s1	myricetin-3-O-beta-D-galactoside	5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl beta-D-galactopyranoside	C21H20O13	FOHXFLPXBUAOJM-MGMURXEASA-N	OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O	480.37570		chebi:28034		reaxys	1445031;	;formula	C21H20O13
chebi:25520				nicotianamine		InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)	1-{3-[(3-amino-3-carboxypropyl)amino]-3-carboxypropyl}azetidine-2-carboxylic acid	KRGPXXHMOXVMMM-UHFFFAOYSA-N	303.31160	NC(CCNC(CCN1CCC1C(O)=O)C(O)=O)C(O)=O	C12H21N3O6	N-(N-(3-amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid		chebi:25427		cas	34441-14-0;	;formula	C12H21N3O6
chebi:77147				(20S)-ginsenoside Rh2		InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1	CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C	622.87270	CKUVNOCSBYYHIS-IRFFNABBSA-N	3beta-(beta-D-glucopyranosyloxy)dammar-24-ene-3beta,20beta-diol	C36H62O8	(3beta,12beta)-12,20-dihydroxydammar-24-en-3-yl beta-D-glucopyranoside	(20S)-ginsenoside Rh2		chebi:22798		cas	78214-33-2;	;reaxys	4895638;	;pmid	22007558	23125868	17268094	19428246	23892274	16204963;	;formula	C36H62O8;	;metacyc	CPD-12104
chebi:35023				Trichomycin A		Trichomycin A	CC(CCC(O)CC(=O)c1ccc(N)cc1)C1OC(=O)CC(=O)CC(O)CC(O)CCCC(O)CC(O)CC2(O)CC(O)C(C(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C1C)O2)C(O)=O	C58H84N2O18	IDWJWYPAJJDASX-GHGKSYLMSA-N	1097.292	InChI=1S/C58H84N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)28-41(62)19-16-18-40(61)27-43(64)29-44(65)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40-43,45-46,48-49,51-55,57,61-64,66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4+,8-6+,9-7+,12-10+,13-11+,17-14+,20-15+/t35?,36?,37-,40?,41?,42?,43?,45?,46?,48?,49?,51?,52+,53-,54+,55?,57+,58?/m1/s1		chebi:25106		cas	12698-99-6;	;kegg	C13450;	;formula	C58H84N2O18
chebi:73276				poly(deoxyadenylic acid)		C20H26N10O11P2(C10H12N5O5P)n	2'-deoxyadenosine 5'-(dihydrogen phosphate), polymer	(dA)n	Poly(dA)	Polydeoxyriboadenylic acid	2'-deoxy-5'-adenylic acid, homopolymer	Poly dAP	poly(dA)	Oligo(dA)	poly[d(A)]	Deoxyadenylic acid polymer	Poly(2'-deoxyadenylic acid)		chebi:15986		cas	25191-20-2;	;patent	WO2008138658;	;pmid	13741242	8647821	5127420;	;formula	C20H26N10O11P2(C10H12N5O5P)n
chebi:111498				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	KEFKPOALKIRQIF-XMERXJNXSA-N	C30H33F3N4O4	570.604	InChI=1S/C30H33F3N4O4/c1-19-15-37(20(2)18-38)29(40)24-5-4-6-25(35-28(39)22-11-13-34-14-12-22)27(24)41-26(19)17-36(3)16-21-7-9-23(10-8-21)30(31,32)33/h4-14,19-20,26,38H,15-18H2,1-3H3,(H,35,39)/t19-,20-,26-/m1/s1				lincs	LSM-22954;	;formula	C30H33F3N4O4
chebi:108298				7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione		CC(C)CNC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)N(C(=O)N2C)C	C18H22BrN5O2	InChI=1S/C18H22BrN5O2/c1-11(2)9-20-17-21-15-14(16(25)23(4)18(26)22(15)3)24(17)10-12-6-5-7-13(19)8-12/h5-8,11H,9-10H2,1-4H3,(H,20,21)	420.304	BAJAGPSKIPXFJA-UHFFFAOYSA-N				lincs	LSM-19675;	;formula	C18H22BrN5O2
chebi:119759				N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		C25H36N4O6	InChI=1S/C25H36N4O6/c1-18-14-29(19(2)17-30)25(32)21-12-20(6-5-9-33-4)13-26-24(21)35-22(18)15-27(3)23(31)16-28-7-10-34-11-8-28/h12-13,18-19,22,30H,7-11,14-17H2,1-4H3/t18-,19-,22-/m1/s1	ZBLNAKCVTQSUGS-WOIUINJBSA-N	488.578	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)CN3CCOCC3)[C@H](C)CO				lincs	LSM-31203;	;formula	C25H36N4O6
chebi:118397				N-[(2-fluorophenyl)methyl]-2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]-2-oxanyl]acetamide		BEKOLHWPUBERJD-QMMLZNLJSA-N	466.525	COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCC3=CC=CC=C3F	C22H27FN2O6S	InChI=1S/C22H27FN2O6S/c1-30-16-6-9-18(10-7-16)32(28,29)25-20-11-8-17(31-21(20)14-26)12-22(27)24-13-15-4-2-3-5-19(15)23/h2-7,9-10,17,20-21,25-26H,8,11-14H2,1H3,(H,24,27)/t17-,20+,21+/m1/s1				lincs	LSM-29846;	;formula	C22H27FN2O6S
chebi:23715				difluoroacetate		C2HF2O2	PBWZKZYHONABLN-UHFFFAOYSA-M	F2CHCO2 anion	difluoroacetate	InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1	95.02495	[O-]C(=O)C(F)F		chebi:35757		cas	83193-04-8;	;formula	C2HF2O2;	;gmelin	324480;	;um-bbd_compid	c0800;	;beilstein	3536875;	;reaxys	3536875
chebi:131979				5,10-dihydrophenazine-1,6-dicarboxylate		C14H8N2O4	C1=CC=C(C2=C1NC=3C(=CC=CC3N2)C(=O)[O-])C(=O)[O-]	InChI=1S/C14H10N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6,15-16H,(H,17,18)(H,19,20)/p-2	5,10-dihydrophenazine-1,6-dicarboxylate	268.225	NIZJSPFBUVJPIU-UHFFFAOYSA-L		chebi:28965		metacyc	CPD-12988;	;formula	C14H8N2O4
chebi:71376				N-(2-hydroxyicosanoyl)-15-methylhexadecasphing-4-enine		OKHIFBBZKGJKFK-JTLWDLGUSA-N	N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]-2-hydroxyicosanamide	C37H73NO4	CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	InChI=1S/C37H73NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-22-25-28-31-36(41)37(42)38-34(32-39)35(40)30-27-24-21-19-16-17-20-23-26-29-33(2)3/h27,30,33-36,39-41H,4-26,28-29,31-32H2,1-3H3,(H,38,42)/b30-27+/t34-,35+,36?/m0/s1	595.97980	N-(2-hydroxyeicosanoyl)-15-methylhexadecasphing-4-enine		chebi:70846		formula	C37H73NO4
chebi:2366				absinthin		InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1	(+)-absinthin	Absinthin	(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0(1,16).0(2,14).0(4,13).0(5,9).0(20,24)]hexacosa-3,25-diene-7,22-dione	496.63500	Absynthin	C30H40O6	[H][C@@]12CC[C@](C)(O)[C@@]3([H])C(=C(C)[C@@]4([H])[C@]3([H])[C@H]3C=C(C)[C@@]44[C@@]5([H])OC(=O)[C@@H](C)[C@]5([H])CC[C@](C)(O)[C@]34[H])[C@@]1([H])OC(=O)[C@H]2C	PZHWYURJZAPXAN-ILOFNVQHSA-N		chebi:37667		wikipedia	Absinthin;	;agr	IND43864075;	;kegg	C09286;	;hmdb	HMDB35742;	;formula	C30H40O6;	;cas	1362-42-1;	;patent	SE530687	CN101658656;	;pmid	25037681	15631427;	;knapsack	C00000172;	;reaxys	4730201
chebi:125624				(5R)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol		C16H17NO2	255.312	JUDKOGFHZYMDMF-CQSZACIVSA-N	C1CNC[C@@H](C2=CC(=C(C=C21)O)O)C3=CC=CC=C3	InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2/t14-/m1/s1				lincs	LSM-37178;	;formula	C16H17NO2
chebi:91245				copper(II) chloride pentahydrate		Cl2CuH10O5	copper dichloride--water (1/5)	cupric chloride pentahydrate	copper chloride pentahydrate	copper(II) chloride--water (1/5)	CuCl2.5H2O	InChI=1S/2ClH.Cu.5H2O/h2*1H;;5*1H2/q;;+2;;;;;/p-2	Cl[Cu]Cl.O.O.O.O.O	224.528	WGFWACSXWYYVAA-UHFFFAOYSA-L	copper(2+) dichloride --water (1/5)	copper(2+) chloride pentahydrate				formula	Cl2CuH10O5
chebi:91787				3-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]-2-furanyl]-1,2-dihydroquinazolin-4-one		RPXPIKPBDXXDBD-UHFFFAOYSA-N	C19H13F3N2O3	C1=CC=C2C(=C1)C(=O)N(C(N2)C3=CC=C(O3)C4=CC=C(C=C4)C(F)(F)F)O	374.314	InChI=1S/C19H13F3N2O3/c20-19(21,22)12-7-5-11(6-8-12)15-9-10-16(27-15)17-23-14-4-2-1-3-13(14)18(25)24(17)26/h1-10,17,23,26H				lincs	LSM-1681;	;formula	C19H13F3N2O3
chebi:58849				N,N-dihydroxypentahomomethioninate		C10H20NO4S	250.33500	2-(dihydroxyamino)-9-(methylsulfanyl)nonanoate	CSCCCCCCCC(N(O)O)C([O-])=O	InChI=1S/C10H21NO4S/c1-16-8-6-4-2-3-5-7-9(10(12)13)11(14)15/h9,14-15H,2-8H2,1H3,(H,12,13)/p-1	RIBOHFDQFNREER-UHFFFAOYSA-M		chebi:59699		formula	C10H20NO4S
chebi:1506				3-fumarylpyruvic acid		(2E)-4,6-dioxohept-2-enedioic acid	C7H6O6	AZCFLHZUFANAOR-OWOJBTEDSA-N	OC(=O)\\C=C\\C(=O)CC(=O)C(O)=O	InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1+	186.11894		chebi:67265	chebi:47940		beilstein	1725757;	;kegg	C02514;	;reaxys	1725757;	;formula	C7H6O6
chebi:127747				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea		622.755	BRPKOIUAXBFUAW-UXVOWUFOSA-N	C37H42N4O5	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO	InChI=1S/C37H42N4O5/c1-25-21-41(26(2)24-42)36(43)33-20-31(39-37(44)38-30-14-17-32(45-4)18-15-30)16-19-34(33)46-35(25)23-40(3)22-27-10-12-29(13-11-27)28-8-6-5-7-9-28/h5-20,25-26,35,42H,21-24H2,1-4H3,(H2,38,39,44)/t25-,26-,35-/m0/s1				lincs	LSM-39304;	;formula	C37H42N4O5
chebi:69081				1-monopalmitoylglycerol		330.50260	glyceryl palmitate	QHZLMUACJMDIAE-UHFFFAOYSA-N	InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3	palmitin, 1-mono	CCCCCCCCCCCCCCCC(=O)OCC(O)CO	hexadecanoic acid, 2,3-dihydroxypropyl ester	1-hexadecanoylglycerol	2,3-dihydroxypropyl hexadecanoate	C19H38O4	2,3-dihydroxypropyl palmitate	glycerol 1-monopalmitate	alpha-monopalmitin	glycerol 3-palmitate	palmitic acid alpha-monoglyceride	glycerol 1-palmitate	1-palmitoylglycerol		chebi:35759		lincs	LSM-4482;	;hmdb	HMDB31074;	;formula	C19H38O4;	;cas	542-44-9;	;reaxys	1728235;	;pmid	15357000	22148193;	;metacyc	CPD-8508
chebi:132260				all-trans-3,4-didehydroretinoate(1-)		C1(C)(C)CC=CC(=C1/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C)C	SYESMXTWOAQFET-YCNIQYBTSA-M	all-trans-3,4-didehydro retinoate	C20H25O2	297.412	InChI=1S/C20H26O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6-12,14H,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14+	15-oxido-3,4-didehydroretinal		chebi:35757		pmid	27059013;	;formula	C20H25O2
chebi:104078				4-(1-piperazinyl)-N,N-dipropyl-2-quinazolinamine		BHVFEFOMNRUGLC-UHFFFAOYSA-N	CCCN(CCC)C1=NC2=CC=CC=C2C(=N1)N3CCNCC3	InChI=1S/C18H27N5/c1-3-11-23(12-4-2)18-20-16-8-6-5-7-15(16)17(21-18)22-13-9-19-10-14-22/h5-8,19H,3-4,9-14H2,1-2H3	313.441	C18H27N5				lincs	LSM-15436;	;formula	C18H27N5
chebi:104709				(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		InChI=1S/C24H41N3O4/c1-17-15-27(18(2)16-28)24(29)21-13-20(26(5)6)10-11-22(21)31-19(3)9-7-8-12-30-23(17)14-25-4/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18+,19+,23+/m0/s1	435.601	AHFPIWRBAUHSCU-RTXPOLOASA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CNC	C24H41N3O4		chebi:24995		lincs	LSM-16072;	;formula	C24H41N3O4
chebi:79354				ibha#18		QHLYWGFFZVVDPY-CRZRSRDBSA-N	491.57390	(3R,10R)-10-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxyundecanoic acid	InChI=1S/C26H37NO8/c1-16(9-5-3-4-6-10-18(28)13-24(30)31)33-26-22(29)14-23(17(2)34-26)35-25(32)20-15-27-21-12-8-7-11-19(20)21/h7-8,11-12,15-18,22-23,26-29H,3-6,9-10,13-14H2,1-2H3,(H,30,31)/t16-,17+,18-,22-,23-,26-/m1/s1	C26H37NO8	3R-hydroxy-10R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-undecanoic acid	C[C@H](CCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12		chebi:79024	chebi:61355	chebi:25384		smid	ibha%2318;	;cas	1355683-24-7;	;reaxys	22233506;	;formula	C26H37NO8;	;pmid	22239548
chebi:83420				1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)(7-)		(2R)-2,3-bis(hexadecanoyloxy)propyl (1S,2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonatooxy)cyclohexyl phosphate	PIP3[3',4',5'](16:0/16:0)(7-)	ZSZXYWFCIKKZBT-IVYVYLGESA-G	1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)	PtdIns(3,4,5)P3diC16 (7-)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	InChI=1S/C41H82O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)57-31-33(59-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-58-67(55,56)63-38-36(44)39(60-64(46,47)48)41(62-66(52,53)54)40(37(38)45)61-65(49,50)51/h33,36-41,44-45H,3-32H2,1-2H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/p-7/t33-,36+,37+,38-,39+,40-,41-/m1/s1	1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol 3,4,5-trisphosphate)(7-)	1043.91990	C41H75O22P4		chebi:57836		reaxys	7247590;	;formula	C41H75O22P4
chebi:69273				Inflatin D		434.43640	(5S,7S,8R)-4-methoxy-5-[[(5S,7S,8R)-4-methoxy-7,8-dimethyl-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyran-5-yl]oxy]-7,8-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one	CGCDOVOCJQXOOK-QTTRIFOMSA-N	InChI=1S/C22H26O9/c1-9-11(3)27-21(17-13(25-5)7-15(23)29-19(9)17)31-22-18-14(26-6)8-16(24)30-20(18)10(2)12(4)28-22/h7-12,21-22H,1-6H3/t9-,10-,11+,12+,21+,22+/m1/s1	[H][C@]1(O[C@@H](C)[C@@H](C)c2oc(=O)cc(OC)c12)O[C@@H]1O[C@@H](C)[C@@H](C)c2oc(=O)cc(OC)c12	C22H26O9				pmid	21812410;	;formula	C22H26O9
chebi:6450				Libanorin		YCXXSERNLQPDHF-HNNXBMFYSA-N	328.360	C19H20O5	CC(C)=CC(=O)OC(C)(C)[C@@H]1Cc2c(O1)ccc1ccc(=O)oc21	Libanorin	InChI=1S/C19H20O5/c1-11(2)9-17(21)24-19(3,4)15-10-13-14(22-15)7-5-12-6-8-16(20)23-18(12)13/h5-9,15H,10H2,1-4H3/t15-/m0/s1				cas	27303-26-0;	;kegg	C09272;	;knapsack	C00002480;	;formula	C19H20O5
chebi:111849				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CCOCC3	497.650	InChI=1S/C24H39N3O6S/c1-17-13-27(14-19-8-10-32-11-9-19)18(2)16-33-22-7-6-20(25-34(5,29)30)12-21(22)24(28)26(3)15-23(17)31-4/h6-7,12,17-19,23,25H,8-11,13-16H2,1-5H3/t17-,18+,23+/m1/s1	C24H39N3O6S	PYPATSURXBWVGX-STSQHVNTSA-N		chebi:24995		lincs	LSM-23262;	;formula	C24H39N3O6S
chebi:128152				1-[(1R,2aS,8bS)-4-acetyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone		InChI=1S/C18H22N2O3/c1-11(22)19-9-15-18(13-4-2-3-5-14(13)19)16(10-21)20(15)17(23)8-12-6-7-12/h2-5,12,15-16,18,21H,6-10H2,1H3/t15-,16+,18+/m1/s1	UKUOOPJHBIFQIE-RYRKJORJSA-N	CC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)CC3CC3)CO)C4=CC=CC=C41	314.380	C18H22N2O3				lincs	LSM-39707;	;formula	C18H22N2O3
chebi:59337				methylamine hydrochloride		Methylammonium chloride	methanaminium chloride	CH6ClN	67.51800	[Cl-].C[NH3+]	InChI=1S/CH5N.ClH/c1-2;/h2H2,1H3;1H	Monomethylamine hydrochloride	Methanamine, hydrochloride (1:1)	N-Methylammonium chloride	NQMRYBIKMRVZLB-UHFFFAOYSA-N	Monomethylammonium chloride				cas	593-51-1;	;formula	CH6ClN
chebi:97233				N-[(2S,3S,6S)-6-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide		C21H27FN4O5	434.462	CC1=C(C(=NO1)C)NC(=O)NCC[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=CC=C(C=C3)F	VZLRHERICGIZBB-OKZBNKHCSA-N	InChI=1S/C21H27FN4O5/c1-12-19(13(2)31-26-12)25-21(29)23-10-9-16-7-8-17(18(11-27)30-16)24-20(28)14-3-5-15(22)6-4-14/h3-6,16-18,27H,7-11H2,1-2H3,(H,24,28)(H2,23,25,29)/t16-,17-,18+/m0/s1				lincs	LSM-8612;	;formula	C21H27FN4O5
chebi:58306				rifamycin B(2-)		InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/p-2/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1	CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)cc(OCC([O-])=O)c4c3C2=O	753.78880	{[(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-acetoxy-6,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-5-oxido-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yl]oxy}acetate	SQTCRTQCPJICLD-KTQDUKAHSA-L	rifamycin B dianion	C39H47NO14		chebi:36059		formula	C39H47NO14
chebi:73468				masoprocol		meso-4,4'-(2,3-dimethyltetramethylene)dipyrocatechol	meso-NDGA	masoprocolum	Actinex	meso-2,3-bis(3,4-dihydroxyphenylmethyl)butane	4-[(2R,3S)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol	CHX 100	erythro-nordihydroguaiaretic acid	CHX-100	InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+	meso-beta,gamma-dimethyl-alpha,delta-bis(3,4-dihydroxyphenyl)butan	302.36490	HCZKYJDFEPMADG-TXEJJXNPSA-N	C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1	C18H22O4	meso-4,4'-(2,3-dimethyl-1,4-butanediyl)bis(pyrocatechol)	meso-1,4-bis(3,4-dihydroxyphenyl)-2,3-dimethylbutane	meso-4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol	meso-nordihydroguaiaretic acid	masoprocol		chebi:7625		wikipedia	Masoprocol;	;kegg	C10719	D04862;	;hmdb	HMDB14325;	;formula	C18H22O4;	;cas	27686-84-6	500-38-9;	;drugbank	DB00179;	;pmid	18672930	15814253	11016888	9169274	8412980	1869646	10206430	10411373	10950827	10027587	9617755	8040425;	;knapsack	C00000693;	;reaxys	2056826	9874298
chebi:19032				1-bromo-2-chloroethane		2-bromoethyl chloride	2-bromo-1-chloroethane	InChI=1S/C2H4BrCl/c3-1-2-4/h1-2H2	1,2-chlorobromoethane	C2H4BrCl	ethylene chlorobromide	143.40986	1,2-bromochloroethane	beta-chloroethyl bromide	2-chloroethyl bromide	ClCCBr	1-bromo-2-chloroethane	IBYHHJPAARCAIE-UHFFFAOYSA-N				beilstein	605265;	;formula	C2H4BrCl;	;gmelin	984479;	;cas	107-04-0;	;pmid	8200089	6357525;	;reaxys	605265
chebi:41690				(Z)-N(6)-[(4R,5S)-5-(2-carboxyethyl)-4-(carboxymethyl)piperidin-3-ylidene]-L-lysine		(E)-N~6~-[(4R,5S)-5-(2-carboxyethyl)-4-(carboxymethyl)piperidin-3-ylidene]-L-lysine	357.40220	[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])C([H])([H])N([H])C([H])([H])\\C(=N\\C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)O[H])[C@]1([H])C([H])([H])C(=O)O[H]	(Z)-N~6~-[(4R,5S)-5-(2-carboxyethyl)-4-(carboxymethyl)piperidin-3-ylidene]-L-lysine	InChI=1S/C16H27N3O6/c17-12(16(24)25)3-1-2-6-19-13-9-18-8-10(4-5-14(20)21)11(13)7-15(22)23/h10-12,18H,1-9,17H2,(H,20,21)(H,22,23)(H,24,25)/b19-13-/t10-,11-,12+/m1/s1	C16H27N3O6	XKNSCWDBUODVRH-DEBZXTSDSA-N		chebi:48629	chebi:27093		pdbechem	CYJ;	;formula	C16H27N3O6
chebi:77869				(E,E)-sorbate		(E,E)-sorbate	(2E,4E)-hexa-2,4-dienoate	C6H7O2	trans,trans-sorbate	WSWCOQWTEOXDQX-MQQKCMAXSA-M	InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/p-1/b3-2+,5-4+	111.11910	(E,E)-2,4-hexadienoate	trans,trans-2,4-hexadienoate	C\\C=C\\C=C\\C([O-])=O		chebi:36550		reaxys	4797560;	;formula	C6H7O2
chebi:122				(-)-usnic acid		(-)-Usnic acid	(S)-usnate	WEYVVCKOOFYHRW-GOSISDBHSA-N	(S)-Usnic acid	InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m1/s1	C18H16O7	344.31540	(9bS)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one	CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O		chebi:38319		cas	6159-66-6;	;kegg	C10101;	;formula	C18H16O7;	;lipid_maps_instance	LMPK13060002;	;beilstein	4719209	96698;	;metacyc	CPD-7411;	;knapsack	C00002413
chebi:60106				streptidine 6-phosphate zwitterion		NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@H]1O	C8H19N6O7P	InChI=1S/C8H19N6O7P/c9-7(10)13-1-3(15)2(14-8(11)12)6(5(17)4(1)16)21-22(18,19)20/h1-6,15-17H,(H4,9,10,13)(H4,11,12,14)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-/m0/s1	(1S,2R,3S,4S,5R,6S)-2,4-bis{[amino(iminio)methyl]amino}-3,5,6-trihydroxycyclohexyl phosphate	UUUGVWGQJIFFRM-FUHDGFEASA-N	streptidine 6-phosphate dianion	342.24620	streptidine 6-phosphate				formula	C8H19N6O7P
chebi:122289				N-[(2S,3S,6R)-6-[2-[[(2,5-difluoroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide		C21H30F2N4O5	C1C[C@@H]([C@H](O[C@H]1CCNC(=O)NC2=C(C=CC(=C2)F)F)CO)NC(=O)CN3CCOCC3	ULTMRAJJWBMPBO-HHXXYDBFSA-N	InChI=1S/C21H30F2N4O5/c22-14-1-3-16(23)18(11-14)26-21(30)24-6-5-15-2-4-17(19(13-28)32-15)25-20(29)12-27-7-9-31-10-8-27/h1,3,11,15,17,19,28H,2,4-10,12-13H2,(H,25,29)(H2,24,26,30)/t15-,17+,19-/m1/s1	456.484		chebi:22475		lincs	LSM-33732;	;formula	C21H30F2N4O5
chebi:127387				1-[[(3R,9S,10R)-16-[[anilino(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		YVJGPPMIPDJUMP-GLPSKGHJSA-N	645.790	InChI=1S/C36H47N5O6/c1-25-22-41(26(2)24-42)34(43)31-21-30(38-35(44)37-28-14-7-5-8-15-28)18-19-32(31)47-27(3)13-11-12-20-46-33(25)23-40(4)36(45)39-29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,42H,11-13,20,22-24H2,1-4H3,(H,39,45)(H2,37,38,44)/t25-,26+,27-,33-/m1/s1	C36H47N5O6	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4		chebi:24995		lincs	LSM-38945;	;formula	C36H47N5O6
chebi:69608				clethroidoside H		C42H68O14	1,30-di-O-beta-D-glucopyranosyl-2alpha,3beta,21beta,30-tetraahydroxyurs-9(11),12-diene	C[C@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C[C@]2(C)CC[C@]3(C)C(=CC=C4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	JOEPYBMXSPYIEP-ZBIJTGLSSA-N	InChI=1S/C42H68O14/c1-19-20(18-53-36-33(50)31(48)29(46)24(16-43)55-36)23(54-37-34(51)32(49)30(47)25(17-44)56-37)15-39(4)12-13-41(6)21(28(19)39)8-9-27-40(5)14-22(45)35(52)38(2,3)26(40)10-11-42(27,41)7/h8-9,19-20,22-26,28-37,43-52H,10-18H2,1-7H3/t19-,20-,22+,23-,24+,25+,26-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37+,39-,40-,41+,42+/m0/s1	796.98090	(2alpha,3beta,21beta)-21-(beta-D-glucopyranosyloxy)-2,3-dihydroxyursa-9(11),12-dien-30-yl beta-D-glucopyranoside		chebi:22798		pmid	21928797;	;formula	C42H68O14;	;reaxys	22007798
chebi:89572				PC(18:2(9Z,12Z)/20:2(11Z,14Z))		PC(38:4)	GPCho(18:2/20:2)	PC(18:2w6/20:2w6)	PC aa C38:4	(2-{[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(38:4)	GPCho(18:2w6/20:2w6)	GPCho(18:2n6/20:2n6)	Lecithin	PC(18:2/20:2)	C46H84NO8P	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(38:4)	InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14-17,20-22,24,44H,6-13,18-19,23,25-43H2,1-5H3/b16-14-,17-15-,22-20-,24-21-/t44-/m1/s1	Phosphatidylcholine(18:2w6/20:2w6)	Phosphatidylcholine(18:2n6/20:2n6)	PC(18:2n6/20:2n6)	810.137	Phosphatidylcholine(18:2/20:2)	ORELBRKCYWQHTL-JEHIXBSSSA-N	1-Linoleoyl-2-eicosadienoyl-sn-glycero-3-phosphocholine		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08145;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO8P;	;pmid	24023812
chebi:129797				N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-(propan-2-ylamino)methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		InChI=1S/C35H46N6O5/c1-22(2)37-35(45)38-28-14-15-31-27(16-28)17-33(43)41(24(4)21-42)18-23(3)32(46-31)20-40(5)19-25-10-12-26(13-11-25)34(44)39-30-9-7-6-8-29(30)36/h6-16,22-24,32,42H,17-21,36H2,1-5H3,(H,39,44)(H2,37,38,45)/t23-,24-,32-/m1/s1	NGECZVDIDJEQHJ-GOFIJKOKSA-N	630.778	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@H](C)CO	C35H46N6O5		chebi:22702		lincs	LSM-41348;	;formula	C35H46N6O5
chebi:57382				lactoyl-CoA(4-)		VIWKEBOLLIEAIL-FBMOWMAESA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	CC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	835.56500	alpha-hydroxypropanoyl CoA(4-)	2-hydroxypropanoyl CoA(4-)	C24H36N7O18P3S	lactoyl-coenzyme A(4-)	InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t12?,13-,16-,17-,18+,22-/m1/s1	lactoyl-CoA tetraanion		chebi:58342		formula	C24H36N7O18P3S
chebi:72534				sphingomyelin 42:2		SM(42:2)	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	C47H93N2O6P	SM 42:2	sphingomyelin(42:2)	812.6770828		chebi:64583		formula	C47H93N2O6P
chebi:120264				2-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[1-oxo-2-(2-pyridinyl)ethyl]amino]ethyl]-3-oxanyl]benzamide		CUFNDCCMTGJSBI-LSTHTHJFSA-N	415.459	C1C[C@@H]([C@H](O[C@H]1CCNC(=O)CC2=CC=CC=N2)CO)NC(=O)C3=CC=CC=C3F	InChI=1S/C22H26FN3O4/c23-18-7-2-1-6-17(18)22(29)26-19-9-8-16(30-20(19)14-27)10-12-25-21(28)13-15-5-3-4-11-24-15/h1-7,11,16,19-20,27H,8-10,12-14H2,(H,25,28)(H,26,29)/t16-,19+,20-/m1/s1	C22H26FN3O4				lincs	LSM-31707;	;formula	C22H26FN3O4
chebi:91265				rotundifuran		QKHCQFQIJKXMOE-UGFIEOPBSA-N	C(CC=1C=COC1)[C@]2([C@@H](C[C@H]([C@]3(C(CCC[C@@]32C)(C)C)[H])OC(=O)C)C)O	(1R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyldecahydronaphthalen-1-yl acetate	362.504	C22H34O4	InChI=1S/C22H34O4/c1-15-13-18(26-16(2)23)19-20(3,4)9-6-10-21(19,5)22(15,24)11-7-17-8-12-25-14-17/h8,12,14-15,18-19,24H,6-7,9-11,13H2,1-5H3/t15-,18-,19+,21+,22-/m1/s1		chebi:47622	chebi:26878		cas	50656-65-0;	;pmid	11536386	11140517	10865453	15621610	17262892	23662135	17883902;	;formula	C22H34O4;	;reaxys	1435870
chebi:128441				N-[[(2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C25H35N3O5S/c1-18-15-28(19(2)17-29)25(30)14-20-13-21(26(3)4)11-12-23(20)33-24(18)16-27(5)34(31,32)22-9-7-6-8-10-22/h6-13,18-19,24,29H,14-17H2,1-5H3/t18-,19+,24+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO	YDVGKUJDDDVPAV-IMWIBFENSA-N	489.630	C25H35N3O5S		chebi:35358		lincs	LSM-39996;	;formula	C25H35N3O5S
chebi:27980		chebi:23662	chebi:4483		diacylglycerol 2-trimethylaminoethylphosphonate		325.296	C12H24NO7P	SADLPDQPNWOMMM-UHFFFAOYSA-N	diacylglycerol 2-trimethylaminoethylphosphonates	P(CC[N+](C)(C)C)(OCC(OC(=O)C)COC(=O)C)(=O)[O-]	InChI=1S/C12H24NO7P/c1-10(14)18-8-12(20-11(2)15)9-19-21(16,17)7-6-13(3,4)5/h12H,6-9H2,1-5H3		chebi:33308		formula	C12H24NO7P
chebi:68182				Esulatin M, (rel)-		InChI=1S/C36H47NO11/c1-19(2)33(42)46-27-16-28(47-34(43)26-12-11-15-37-18-26)35(9,10)14-13-20(3)32(41)36(48-25(8)40)17-21(4)30(44-23(6)38)29(36)31(22(27)5)45-24(7)39/h11-15,18-21,27-31H,5,16-17H2,1-4,6-10H3/b14-13+/t20-,21+,27-,28-,29-,30+,31+,36-/m1/s1	C36H47NO11	[H][C@]12[C@@H](OC(C)=O)[C@@H](C)C[C@]1(OC(C)=O)C(=O)[C@H](C)\\C=C\\C(C)(C)[C@@H](C[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O)OC(=O)c1cccnc1	669.75850	XYOKQSPGNNDHGL-SDIFRHJLSA-N	rel-3beta,5alpha,15beta-triacetoxy-7beta-isobutanoyloxy-9alpha-nicotinoyloxyjatropha-6(17),11-dien-14-one				pmid	21612217;	;formula	C36H47NO11
chebi:99509				N-[(1R,3R,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-(dimethylamino)acetamide		AJOHYGOUUFRWKL-BBVHREJBSA-N	InChI=1S/C27H33N3O5/c1-29(2)15-25(32)28-19-7-8-23-21(11-19)22-12-20(34-24(16-31)27(22)35-23)13-26(33)30-10-9-17-5-3-4-6-18(17)14-30/h3-8,11,20,22,24,27,31H,9-10,12-16H2,1-2H3,(H,28,32)/t20-,22-,24-,27+/m1/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)N4CCC5=CC=CC=C5C4	C27H33N3O5	479.569		chebi:22475		lincs	LSM-10888;	;formula	C27H33N3O5
chebi:75853				2,3-dipalmitoleoyl-sn-glycerol		CCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC\\C=C/CCCCCC	2,3-di-(9Z)-hexadecenoyl-sn-glycerol	C35H64O5	InChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,33,36H,3-12,17-32H2,1-2H3/b15-13-,16-14-/t33-/m1/s1	HSQHRRHRYJNSOC-BFEVMTRQSA-N	564.87970	DG[0:0/16:1(omega-7)/16:1(omega-7)]	(2R)-3-hydroxypropane-1,2-diyl (9Z,9'Z)bis-hexadec-9-enoate		chebi:75524		formula	C35H64O5
chebi:123806				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		InChI=1S/C31H43N3O4/c1-22-18-34(23(2)21-35)31(37)27-17-26(32-30(36)16-24-10-6-4-7-11-24)14-15-28(27)38-29(22)20-33(3)19-25-12-8-5-9-13-25/h4,6-7,10-11,14-15,17,22-23,25,29,35H,5,8-9,12-13,16,18-21H2,1-3H3,(H,32,36)/t22-,23+,29+/m1/s1	WNQBBBBVHQGMNA-AFKLWXAFSA-N	C31H43N3O4	521.692	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO		chebi:22160		lincs	LSM-35248;	;formula	C31H43N3O4
chebi:73604				Lys-Gly		NCCCC[C@H](N)C(=O)NCC(O)=O	C8H17N3O3	lysylglycine	K-G	KG	L-lysylglycine	HGNRJCINZYHNOU-LURJTMIESA-N	L-Lys-Gly	203.23890	InChI=1S/C8H17N3O3/c9-4-2-1-3-6(10)8(14)11-5-7(12)13/h6H,1-5,9-10H2,(H,11,14)(H,12,13)/t6-/m0/s1		chebi:46761		hmdb	HMDB28951;	;reaxys	1726834;	;formula	C8H17N3O3
chebi:124940				N-[3-[2-[(4-methyl-2-pyridinyl)amino]-4-thiazolyl]phenyl]acetamide		C17H16N4OS	InChI=1S/C17H16N4OS/c1-11-6-7-18-16(8-11)21-17-20-15(10-23-17)13-4-3-5-14(9-13)19-12(2)22/h3-10H,1-2H3,(H,19,22)(H,18,20,21)	CC1=CC(=NC=C1)NC2=NC(=CS2)C3=CC(=CC=C3)NC(=O)C	324.402	HGRHXNRVXGLWLA-UHFFFAOYSA-N		chebi:13248	chebi:22160		lincs	LSM-36399;	;formula	C17H16N4OS
chebi:46886				formylmethyl		[H][C]([H])C([H])=O	FATAVLOOLIRUNA-UHFFFAOYSA-N	43.04462	InChI=1S/C2H3O/c1-2-3/h2H,1H2	2-oxoethyl	C2H3O				cas	4400-01-5;	;beilstein	2036152;	;gmelin	322850;	;formula	C2H3O
chebi:110882				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C30H44N4O5	540.695	BRKIAEBRDYHMFE-DHMIZTNRSA-N	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)30(37)26-17-25(32(4)5)10-11-27(26)39-23(3)9-7-8-16-38-28(21)19-33(6)29(36)24-12-14-31-15-13-24/h10-15,17,21-23,28,35H,7-9,16,18-20H2,1-6H3/t21-,22-,23+,28+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3		chebi:24995		lincs	LSM-22326;	;formula	C30H44N4O5
chebi:111624				N-[(2R,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C29H39FN4O7S	606.708	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	InChI=1S/C29H39FN4O7S/c1-20-17-34(21(2)19-35)29(37)25-16-23(31-28(36)10-11-33-12-14-40-15-13-33)6-9-26(25)41-27(20)18-32(3)42(38,39)24-7-4-22(30)5-8-24/h4-9,16,20-21,27,35H,10-15,17-19H2,1-3H3,(H,31,36)/t20-,21-,27-/m0/s1	NKFYFMCKJSWXRC-IZVMNLJQSA-N				lincs	LSM-23038;	;formula	C29H39FN4O7S
chebi:93823				(3S,10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one		InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18-,19-/m0/s1	288.425	FMGSKLZLMKYGDP-INNQQZFDSA-N	C[C@]12CCC3C(C1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C	C19H28O2				lincs	LSM-4359;	;formula	C19H28O2
chebi:53372				poly(galactose) macromolecule		polygalactose	(C6H12O6)n	poly(galactose)		chebi:53223		beilstein	10333888	10333889;	;formula	(C6H12O6)n
chebi:130754				(2R,3R)-8-(1-cyclohexenyl)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		481.603	InChI=1S/C28H36FN3O3/c1-19-15-32(20(2)18-33)28(34)24-13-23(21-9-5-4-6-10-21)14-30-27(24)35-26(19)17-31(3)16-22-11-7-8-12-25(22)29/h7-9,11-14,19-20,26,33H,4-6,10,15-18H2,1-3H3/t19-,20+,26+/m1/s1	C28H36FN3O3	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=CC=C4F)[C@@H](C)CO	VXJHNJFFJGWPLE-GOHWNWGWSA-N				lincs	LSM-42303;	;formula	C28H36FN3O3
chebi:106176				(2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		WOUSVQRWYFHTGE-GBIKHYSHSA-N	372.258	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CNC)Br)[C@@H](C)CO	C15H22BrN3O3	InChI=1S/C15H22BrN3O3/c1-9-7-19(10(2)8-20)15(21)12-4-11(16)5-18-14(12)22-13(9)6-17-3/h4-5,9-10,13,17,20H,6-8H2,1-3H3/t9-,10+,13-/m1/s1		chebi:35618		lincs	LSM-17537;	;formula	C15H22BrN3O3
chebi:108265				3-[(6-methyl-4-phenyl-2-quinazolinyl)amino]propanoic acid		C18H17N3O2	DTPLBMZQZYRCFA-UHFFFAOYSA-N	CC1=CC2=C(C=C1)N=C(N=C2C3=CC=CC=C3)NCCC(=O)O	307.347	InChI=1S/C18H17N3O2/c1-12-7-8-15-14(11-12)17(13-5-3-2-4-6-13)21-18(20-15)19-10-9-16(22)23/h2-8,11H,9-10H2,1H3,(H,22,23)(H,19,20,21)				lincs	LSM-19642;	;formula	C18H17N3O2
chebi:28754		chebi:22377	chebi:10234		alpha-D-galactosyl-(1->6)-alpha-D-galactosyl-(1->6)-beta-D-fructosyl alpha-D-glucoside		666.579	sesamose	OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@](CO)(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-12(30)16(34)18(36)22(43-8)40-4-9-13(31)20(38)24(5-27,44-9)45-23-19(37)15(33)11(29)7(2-26)42-23/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1	alpha-D-Galactosyl-(1-6)-alpha-D-galactosyl-(1-6)-beta-D-fructosyl-(2-1)-alpha-D-glucoside	LAOVEVDFIVNYLQ-QDQSDLQTSA-N	alpha-D-galactosyl-(1-6)-alpha-D-galactosyl-(1-6)-beta-D-fructosyl-(2-1)-alpha-D-glucoside	Sesamose	C24H42O21				cas	58985-23-2;	;kegg	C08248;	;knapsack	C00001148;	;formula	C24H42O21
chebi:37388				HP-DO3A(3-)		HP-DO3A	CC(O)CN1CCN(CCN(CCN(CC1)CC([O-])=O)CC([O-])=O)CC([O-])=O	2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetate	C17H29N4O7	InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/p-3	401.43492	IQUHNCOJRJBMSU-UHFFFAOYSA-K		chebi:27092		gmelin	699310;	;formula	C17H29N4O7
chebi:59395				beta-D-Glcp(1->6)-alpha-D-GlcpNAc-(1->3)-alpha-L-QuipNAc-(1->3)-beta-D-GlcpNAc		Glcbeta1-6GlcNAcalpha1-3QuiNAcalpha1-3GlcNAcbeta	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](NC(C)=O)[C@H](O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O	InChI=1S/C30H51N3O20/c1-8-18(39)26(17(33-11(4)38)29(48-8)52-25-16(32-10(3)37)27(46)49-13(6-35)21(25)42)53-28-15(31-9(2)36)22(43)20(41)14(51-28)7-47-30-24(45)23(44)19(40)12(5-34)50-30/h8,12-30,34-35,39-46H,5-7H2,1-4H3,(H,31,36)(H,32,37)(H,33,38)/t8-,12+,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+,23-,24+,25+,26-,27+,28+,29-,30+/m0/s1	beta-D-glucosyl-(1->6)-N-acetyl-alpha-D-glucosaminyl-(1->3)-N-acetyl-alpha-L-quinovosaminyl-(1->3)-N-acetyl-beta-D-glucosamine	RYMCGYAKPWLKRR-USPMIDQISA-N	773.73400	beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-2-acetamido-2,6-dideoxy-alpha-L-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-L-quinovopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	C30H51N3O20	beta-D-Glc(1->6)-alpha-D-GlcNAc-(1->3)-alpha-L-QuiNAc-(1->3)-beta-D-GlcNAc				pmid	1715274;	;formula	C30H51N3O20
chebi:129815				(1R,2aS,8bS)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-N-phenyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		433.931	C25H24ClN3O2	C1[C@@H]2[C@@H]([C@@H](N2CC3=CC=CC=C3Cl)CO)C4=CC=CC=C4N1C(=O)NC5=CC=CC=C5	InChI=1S/C25H24ClN3O2/c26-20-12-6-4-8-17(20)14-28-22-15-29(25(31)27-18-9-2-1-3-10-18)21-13-7-5-11-19(21)24(22)23(28)16-30/h1-13,22-24,30H,14-16H2,(H,27,31)/t22-,23+,24+/m1/s1	IMBONEHMXAVFKI-SGNDLWITSA-N				lincs	LSM-41366;	;formula	C25H24ClN3O2
chebi:3007				Bellendine		ODQUOOUDMCGJCX-UHFFFAOYSA-N	205.253	InChI=1S/C12H15NO2/c1-7-6-15-10-5-8-3-4-9(13(8)2)11(10)12(7)14/h6,8-9H,3-5H2,1-2H3	Bellendine	C12H15NO2	CN1C2CCC1c1c(C2)occ(C)c1=O				cas	32152-73-1;	;kegg	C10846;	;knapsack	C00002279;	;formula	C12H15NO2
chebi:57849				(R)-4-dehydropantoate		(R)-4-dehydropantoate(1-)	145.13330	(2R)-2-hydroxy-3,3-dimethyl-4-oxobutanoate	InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/p-1/t4-/m0/s1	(R)-4-dehydropantoate anion	HVMPYIKTQSOMHA-BYPYZUCNSA-M	CC(C)(C=O)[C@@H](O)C([O-])=O	C6H9O4		chebi:35974	chebi:36059		formula	C6H9O4
chebi:116486				1-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3,5-dimethylphenyl)thiourea		MMVOFDXFPOWXGQ-UHFFFAOYSA-N	371.584	C22H33N3S	CC1=CC(=CC(=C1)NC(=S)NC2CC3CCCC(C2)N3C4CCCC4)C	InChI=1S/C22H33N3S/c1-15-10-16(2)12-17(11-15)23-22(26)24-18-13-20-8-5-9-21(14-18)25(20)19-6-3-4-7-19/h10-12,18-21H,3-9,13-14H2,1-2H3,(H2,23,24,26)				lincs	LSM-27941;	;formula	C22H33N3S
chebi:47987				2-amino-2-deoxy-D-glucopyranose 6-phosphate		XHMJOUIAFHJHBW-IVMDWMLBSA-N	InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1	259.15106	D-Glucosamine phosphate	C6H14NO8P	2-amino-2-deoxy-6-O-phosphono-D-glucopyranose	N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O	D-glucosamine-6-phosphate	2-amino-2-deoxy-D-glucopyranose 6-(dihydrogen phosphate)		chebi:12962		cas	3616-42-0;	;kegg	C00352;	;hmdb	HMDB01254;	;formula	C6H14NO8P;	;beilstein	2334881;	;reaxys	2334881;	;knapsack	C00019580
chebi:112064				1-(1,3-benzodioxol-5-yl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		SLXXNDOTBOUXJA-SYJLOODJSA-N	C25H32N4O6	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C25H32N4O6/c1-15-11-26-16(2)13-33-21-9-17(5-7-19(21)24(30)29(3)12-23(15)32-4)27-25(31)28-18-6-8-20-22(10-18)35-14-34-20/h5-10,15-16,23,26H,11-14H2,1-4H3,(H2,27,28,31)/t15-,16+,23+/m1/s1	484.546		chebi:24995		lincs	LSM-23477;	;formula	C25H32N4O6
chebi:87179				psicosamine 3-phosphate		D-1-aminopsicose 3-phosphate	C6H12NO8PR2	psicosamine 3-phosphates	D-psicosamine 3-phosphate	OC[C@@H](O)[C@@H](O)[C@@H](OP(O)(O)=O)C(=O)CN([*])[*]	D-psicosamine 3-phosphates	D-1-aminopsicose 3-phosphates				pmid	15331600	15137908	14633848	21924559;	;formula	C6H12NO8PR2
chebi:71313				4-carboxy-2-thioxobutanoyl-CoA		5'-O-[{[(4-{[3-({2-[(4-carboxy-2-thioxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)	XGUNDVGKYLCWSV-FZEDXVDRSA-N	911.68300	C26H40N7O19P3S2	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=S)CCC(O)=O	4-carboxy-2-thioxobutanoyl-coenzyme A	InChI=1S/C26H40N7O19P3S2/c1-26(2,20(38)23(39)29-6-5-15(34)28-7-8-57-25(40)14(56)3-4-16(35)36)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(37)24(50-13)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,18-,19-,20?,24-/m1/s1	2-thioxoglutaryl-CoA	2-thioxoglutaryl-coenzyme A		chebi:17984		formula	C26H40N7O19P3S2
chebi:73344				Ala-Asp-Ser		BUDNAJYVCUHLSV-ZLUOBGJFSA-N	L-alanyl-L-alpha-aspartyl-L-serine	A-D-S	InChI=1S/C10H17N3O7/c1-4(11)8(17)12-5(2-7(15)16)9(18)13-6(3-14)10(19)20/h4-6,14H,2-3,11H2,1H3,(H,12,17)(H,13,18)(H,15,16)(H,19,20)/t4-,5-,6-/m0/s1	C10H17N3O7	C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(O)=O	291.25790	ADS	L-Ala-L-Asp-L-Ser		chebi:47923		formula	C10H17N3O7
chebi:46631				clonidine		clonidinum	clonidina	Catapres-TTS	Catarpres-TTS	Clonidin	C9H9Cl2N3	clonidine		chebi:23697		cas	4205-90-7;	;drugbank	DB00575;	;pmid	19328116	11682401	16863391	18986614	21525113	15883756	21399902;	;formula	C9H9Cl2N3;	;patent	US3202660
chebi:80498				Dihydrozeatin riboside		DBVVQDGIJAUEAZ-YXYADJKSSA-N	C15H23N5O5	CC(CO)CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	InChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8?,9-,11-,12-,15-/m1/s1	353.37360		chebi:26394		kegg	C16447;	;knapsack	C00007556;	;formula	C15H23N5O5
chebi:86259				1-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-sn-glycero-3-phosphocholine		GOMVPVRDBLLHQC-VEJNOCSESA-N	C28H50NO7P	LPC(20:4/0:0)	LysoPC(20:4/0:0)	LysoPC(20:4(8Z,11Z,14Z,17Z))	543.67290	InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h6-7,9-10,12-13,15-16,27,30H,5,8,11,14,17-26H2,1-4H3/b7-6-,10-9-,13-12-,16-15-/t27-/m1/s1	1-Eicsoatetraenoyl-glycero-3-phosphocholine	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C	Lysophosphatidylcholine(20:4/0:0)		chebi:91310		hmdb	HMDB10396;	;formula	C28H50NO7P
chebi:94645				[(1S)-1-[[(2R)-2-(1,4-dihydropyrazine-2-carbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid		C19H27BN4O4	B([C@@H](CC(C)C)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)C2=CNC=CN2)(O)O	RFGAQTOFZHCFHG-NVXWUHKLSA-N	386.254	InChI=1S/C19H27BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,21-22,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m1/s1		chebi:16670		lincs	LSM-5615;	;formula	C19H27BN4O4
chebi:116001				N-[(5S,6R,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C27H34FN3O5	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C	InChI=1S/C27H34FN3O5/c1-6-25(32)29-19-11-12-21-23(13-19)36-16-18(3)31(27(34)20-9-7-8-10-22(20)28)14-17(2)24(35-5)15-30(4)26(21)33/h7-13,17-18,24H,6,14-16H2,1-5H3,(H,29,32)/t17-,18-,24-/m1/s1	KOWUZEVVBMMFIA-QZTZHPFYSA-N	499.575		chebi:24995		lincs	LSM-27457;	;formula	C27H34FN3O5
chebi:7506				Neolinustatin		Neolinustatin	WOSYVGNDRYBQCQ-BARGLTKPSA-N	InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-/m1/s1	CC[C@@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C#N	C17H29NO11	423.413		chebi:23436		cas	72229-42-6;	;kegg	C08336;	;knapsack	C00001450;	;formula	C17H29NO11
chebi:86164				1-docosanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine		CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	GPCho(22:0/16:0)	818.19830	InChI=1S/C46H92NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h44H,6-43H2,1-5H3/t44-/m1/s1	C46H92NO8P	1-Behenoyl-2-palmitoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(22:0/16:0)	PC(22:0/16:0)	OPUHJIZEYAXETG-USYZEHPZSA-N	(2R)-3-(docosanoyloxy)-2-(hexadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:66861		hmdb	HMDB08528;	;formula	C46H92NO8P
chebi:113060				3-methoxy-N-[2-(3-methoxyphenoxy)ethyl]benzamide		InChI=1S/C17H19NO4/c1-20-14-6-3-5-13(11-14)17(19)18-9-10-22-16-8-4-7-15(12-16)21-2/h3-8,11-12H,9-10H2,1-2H3,(H,18,19)	C17H19NO4	HVPCPKGXUAQMIB-UHFFFAOYSA-N	COC1=CC(=CC=C1)OCCNC(=O)C2=CC(=CC=C2)OC	301.338		chebi:22702		lincs	LSM-24470;	;formula	C17H19NO4
chebi:29032		chebi:11008	chebi:18700		(R)-pantothenate		(R)-pantothenate	CC(C)(CO)[C@@H](O)C(=O)NCCC([O-])=O	GHOKWGTUZJEAQD-ZETCQYMHSA-M	pantothenate	C9H16NO5	InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1/t7-/m0/s1	(R)-Pantothenate	3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate	218.22708	(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine, ion(1-)		chebi:16454		kegg	C00864;	;hmdb	HMDB00210;	;formula	C9H16NO5;	;gmelin	775395;	;cas	20938-62-9;	;reaxys	3907450;	;metacyc	PANTOTHENATE
chebi:121890				3-[2-(2-ethyl-1-piperidinyl)-2-oxoethyl]-1,3-benzoxazol-2-one		InChI=1S/C16H20N2O3/c1-2-12-7-5-6-10-17(12)15(19)11-18-13-8-3-4-9-14(13)21-16(18)20/h3-4,8-9,12H,2,5-7,10-11H2,1H3	PDIAAUHHSQSOIN-UHFFFAOYSA-N	C16H20N2O3	CCC1CCCCN1C(=O)CN2C3=CC=CC=C3OC2=O	288.342				lincs	LSM-33333;	;formula	C16H20N2O3
chebi:71999				alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		Galb1-4GlcNAcb1-2Mana1-6(Neu5Aca2-6Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	InChI=1S/C73H121N5O54/c1-17(87)74-33-22(92)6-73(72(112)113,132-59(33)38(94)23(93)7-79)115-16-32-42(98)49(105)53(109)68(124-32)127-57-29(13-85)122-66(37(47(57)103)78-21(5)91)131-62-51(107)41(97)26(10-82)119-71(62)129-60-43(99)31(123-69(54(60)110)128-58-30(14-86)120-64(35(45(58)101)76-19(3)89)125-55-27(11-83)116-63(111)34(44(55)100)75-18(2)88)15-114-70-61(50(106)40(96)25(9-81)118-70)130-65-36(77-20(4)90)46(102)56(28(12-84)121-65)126-67-52(108)48(104)39(95)24(8-80)117-67/h22-71,79-86,92-111H,6-16H2,1-5H3,(H,74,87)(H,75,88)(H,76,89)(H,77,90)(H,78,91)(H,112,113)/t22-,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+,41+,42-,43+,44+,45+,46+,47+,48-,49-,50-,51-,52+,53+,54-,55+,56+,57+,58+,59+,60-,61-,62-,63+,64-,65-,66-,67-,68-,69-,70-,71+,73+/m0/s1	alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	1932.74290	C73H121N5O54	N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	AYNFXWKWKYKPRN-SMEMFVMISA-N	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-betaD-glucopyranose	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO				pmid	19443021	25568069;	;formula	C73H121N5O54
chebi:130228				(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		540.697	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	IKGSUPSSSGZUEK-WBXFWKJNSA-N	C33H40N4O3	InChI=1S/C33H40N4O3/c1-24-20-37(25(2)23-38)33(39)30-18-27(10-9-17-35(3)4)19-34-32(30)40-31(24)22-36(5)21-26-13-15-29(16-14-26)28-11-7-6-8-12-28/h6-8,11-16,18-19,24-25,31,38H,17,20-23H2,1-5H3/t24-,25-,31-/m0/s1				lincs	LSM-41777;	;formula	C33H40N4O3
chebi:92902				N-(4-fluorophenyl)-7-methoxy-2-thieno[2,3-b]quinolinecarboxamide		InChI=1S/C19H13FN2O2S/c1-24-15-7-2-11-8-12-9-17(25-19(12)22-16(11)10-15)18(23)21-14-5-3-13(20)4-6-14/h2-10H,1H3,(H,21,23)	C19H13FN2O2S	352.384	COC1=CC2=NC3=C(C=C2C=C1)C=C(S3)C(=O)NC4=CC=C(C=C4)F	AAMJLKLREADUIZ-UHFFFAOYSA-N				lincs	LSM-3147;	;formula	C19H13FN2O2S
chebi:102152				LSM-13511		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OCC(C)C)C4=CC=CC=C4N2C)[C@H](C)CO	535.676	QLIZXZIZGKFZES-LOYIFYEOSA-N	C31H41N3O5	InChI=1S/C31H41N3O5/c1-20(2)18-39-31(37)32(5)16-27-21(3)15-34(22(4)17-35)30(36)29-28(24-12-8-7-11-23(24)19-38-27)25-13-9-10-14-26(25)33(29)6/h7-14,20-22,27,35H,15-19H2,1-6H3/t21-,22-,27+/m1/s1		chebi:46867		lincs	LSM-13511;	;formula	C31H41N3O5
chebi:48940				(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al		InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16-,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1	[H]C(=O)[C@H](C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C	C27H46O4	(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al	434.65174	USFJGINJGUIFSY-IUFSEJPUSA-N		chebi:16466		beilstein	5620906;	;formula	C27H46O4
chebi:102777				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	InChI=1S/C28H29N3O6/c1-35-23-7-3-2-5-17(23)15-30-26(33)13-20-12-22-21-11-19(31-28(34)18-6-4-10-29-14-18)8-9-24(21)37-27(22)25(16-32)36-20/h2-11,14,20,22,25,27,32H,12-13,15-16H2,1H3,(H,30,33)(H,31,34)/t20-,22+,25+,27-/m0/s1	FJJBSMMGLKBUIQ-JBGAWVPVSA-N	C28H29N3O6	503.547				lincs	LSM-14123;	;formula	C28H29N3O6
chebi:62758				(+)-alpha-curcumene		(S)-curcumene	(S)-(+)-curcumene	(S)-(+)-alpha-curcumene	4-[(1S)-1,5-dimethylhex-4-enyl]-1-methylbenzene	(+)-ar-curcumene	1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]benzene		chebi:62757		cas	4176-06-1;	;reaxys	4665527
chebi:48978				acetohydrazonic acid		InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)	C\\C(O)=N\\N	ethanehydrazonic acid	C2H6N2O	OFLXLNCGODUUOT-UHFFFAOYSA-N	74.08192				formula	C2H6N2O
chebi:130747				(2S,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C30H39N3O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4CCCC4)[C@@H](C)CO	InChI=1S/C30H39N3O4/c1-21-17-33(22(2)20-34)30(35)27-15-25(10-9-23-11-13-26(36-4)14-12-23)16-31-29(27)37-28(21)19-32(3)18-24-7-5-6-8-24/h11-16,21-22,24,28,34H,5-8,17-20H2,1-4H3/t21-,22-,28+/m0/s1	AZUAACLSGPQINZ-RXYILKCJSA-N	505.649		chebi:51683		lincs	LSM-42296;	;formula	C30H39N3O4
chebi:98207				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-3-carboxamide		VGDFEWNPUKUXSQ-GUDVDZBRSA-N	InChI=1S/C21H30N4O4/c26-15-19-18(24-21(28)16-5-4-8-22-14-16)7-6-17(29-19)13-20(27)23-9-12-25-10-2-1-3-11-25/h4-8,14,17-19,26H,1-3,9-13,15H2,(H,23,27)(H,24,28)/t17-,18-,19-/m1/s1	C21H30N4O4	402.488	C1CCN(CC1)CCNC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3		chebi:25529		lincs	LSM-9586;	;formula	C21H30N4O4
chebi:109982				N-[[(4S,5R)-8-(3-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide		InChI=1S/C25H31FN2O5S/c1-16-13-28(17(2)15-29)34(31,32)24-10-9-20(19-5-4-6-21(26)11-19)12-22(24)33-23(16)14-27(3)25(30)18-7-8-18/h4-6,9-12,16-18,23,29H,7-8,13-15H2,1-3H3/t16-,17-,23-/m0/s1	SBQRHQGOZJVRTE-QQMNAOGKSA-N	490.589	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)F)O[C@H]1CN(C)C(=O)C4CC4)[C@@H](C)CO	C25H31FN2O5S				lincs	LSM-21409;	;formula	C25H31FN2O5S
chebi:59154				(1R,4R)-4-isopropenyl-1-methyl-2-methylenecyclohexane		InChI=1S/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3/t9-,11-/m1/s1	150.26060	(1R,4R)-1-methyl-2-methylene-4-(prop-1-en-2-yl)cyclohexane	C[C@@H]1CC[C@H](CC1=C)C(C)=C	(1R,4R)-1-methyl-2-methylidene-4-(prop-1-en-2-yl)cyclohexane	C11H18	GDQMVMFTWPZPJD-MWLCHTKSSA-N	(1R,4R)-1-methyl-4-(1-methylethen-1-yl)-2-methylidenecyclohexane				beilstein	10429285;	;reaxys	10429285;	;formula	C11H18;	;pmid	16780354
chebi:122185				N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide		CC1=CC(=CC=C1)N(CC(=O)NC2=CC=C(C=C2)C3=NC4=C(S3)C=C(C=C4)C)S(=O)(=O)C	C24H23N3O3S2	InChI=1S/C24H23N3O3S2/c1-16-5-4-6-20(13-16)27(32(3,29)30)15-23(28)25-19-10-8-18(9-11-19)24-26-21-12-7-17(2)14-22(21)31-24/h4-14H,15H2,1-3H3,(H,25,28)	GSSAXVCDAPTSKY-UHFFFAOYSA-N	465.591		chebi:35358		lincs	LSM-33628;	;formula	C24H23N3O3S2
chebi:77283				1-(Z)-alk-1-enyl-sn-glycero-3-phosphate(2-)		1-O-(Z)-alk-1-enyl-sn-glycero-3-phosphate(2-)	1-O-(1Z-alkenyl)-sn-glycero-3-phosphate	O[C@H](CO\\C=C/[*])COP([O-])([O-])=O	C5H8O6PR		chebi:78174	chebi:73325	chebi:78171		formula	C5H8O6PR
chebi:83968				3-methyl fatty acyl-CoA(4-)		CC([*])CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C25H37N7O17P3SR	3-methylacyl-CoA		chebi:77636		formula	C25H37N7O17P3SR
chebi:97725				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-1,3-benzodioxole-5-carboxamide		C21H26N2O6	402.442	InChI=1S/C21H26N2O6/c24-12-19-16(22-21(26)14-4-7-17-18(10-14)28-13-27-17)6-5-15(29-19)11-20(25)23-8-2-1-3-9-23/h4-7,10,15-16,19,24H,1-3,8-9,11-13H2,(H,22,26)/t15-,16-,19+/m0/s1	C1CCN(CC1)C(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	ZKMZGYJTUFHVCC-TXPKVOOTSA-N				lincs	LSM-9104;	;formula	C21H26N2O6
chebi:7469				Napelline		AZAZKLKDEOMJBJ-XNCGQIBVSA-N	C22H33NO3	InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12?,13-,14-,15+,16+,17-,18?,19+,20-,21-,22-/m0/s1	Napelline	359.503	CCN1C[C@]2(C)CC[C@H](O)[C@]34C1[C@H](C[C@H]23)[C@@]12C[C@H]([C@@H](O)C[C@@H]41)C(=C)[C@H]2O				cas	5008-52-6;	;kegg	C08700;	;knapsack	C00001656;	;formula	C22H33NO3
chebi:39654				1-BENZYL-1H-IMIDAZOLE		1-benzyl-1H-imidazole	158.19988	C1=CC=C(C=C1)CN2C=CN=C2	InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2	KKKDZZRICRFGSD-UHFFFAOYSA-N	C10H10N2	1-BENZYL-1H-IMIDAZOLE				lincs	LSM-37046;	;pdbechem	1BN;	;formula	C10H10N2
chebi:52687				(R)-butane-1,3-diol		(R)-(-)-Butane-1,3-diol	90.12100	InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1	PUPZLCDOIYMWBV-SCSAIBSYSA-N	C4H10O2	(3R)-butane-1,3-diol	C[C@@H](O)CCO		chebi:52683		cas	6290-03-5;	;beilstein	1718944;	;gmelin	2493173;	;formula	C4H10O2
chebi:16399		chebi:21829	chebi:7384	chebi:12640	chebi:21830	chebi:21223		N(3)-oxalyl-L-2,3-diaminopropionic acid		L-alpha-Amino-beta-oxalylaminopropionic acid	InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1	(2-Amino-2-carboxyethyl)-L-oxamic acid	C5H8N2O5	N[C@@H](CNC(=O)C(O)=O)C(O)=O	(2S)-2-amino-3-[(carboxycarbonyl)amino]propanoic acid	NEEQFPMRODQIKX-REOHCLBHSA-N	beta-N-Oxalylamino-L-alanine	N3-Oxalyl-L-2,3-diaminopropanoate	L-Dencichin	beta-N-Oxalyl-L-alpha,beta-diaminopropionic acid	176.12750	3-N-Oxalyl-L-2,3-diaminopropanoic acid	3-[(carboxycarbonyl)amino]-L-alanine		chebi:52648		cas	5302-45-4;	;kegg	C04209;	;knapsack	C00001339;	;formula	C5H8N2O5
chebi:101833				2-[(2R,3S,6R)-3-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	UDMIDSQAUXVXMN-KRDZULTMSA-N	453.489	C24H27N3O6	InChI=1S/C24H27N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-11,15,18-19,22,28H,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18+,19+,22+/m1/s1				lincs	LSM-13195;	;formula	C24H27N3O6
chebi:130087				[(3aS,4R,9bS)-1-(2-methylphenyl)sulfonyl-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		KDGAGFWVUZIURT-LNBJVWSJSA-N	458.574	C27H26N2O3S	CC1=CC=CC=C1S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C#CC5=CC=CC=C5)N[C@H]3CO	InChI=1S/C27H26N2O3S/c1-19-7-5-6-10-26(19)33(31,32)29-16-15-22-25(18-30)28-24-14-13-21(17-23(24)27(22)29)12-11-20-8-3-2-4-9-20/h2-10,13-14,17,22,25,27-28,30H,15-16,18H2,1H3/t22-,25-,27-/m0/s1				lincs	LSM-41637;	;formula	C27H26N2O3S
chebi:115553				(4-benzoyl-1-methyl-3-pyrrolidinyl)-phenylmethanone		WWXHATMUSYQHED-UHFFFAOYSA-N	293.360	CN1CC(C(C1)C(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3	InChI=1S/C19H19NO2/c1-20-12-16(18(21)14-8-4-2-5-9-14)17(13-20)19(22)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3	C19H19NO2		chebi:76224		lincs	LSM-27010;	;formula	C19H19NO2
chebi:108867				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	InChI=1S/C31H36FN3O7S/c1-20-15-35(21(2)18-36)31(37)14-23-13-25(33-43(38,39)26-8-5-24(32)6-9-26)7-11-27(23)42-30(20)17-34(3)16-22-4-10-28-29(12-22)41-19-40-28/h4-13,20-21,30,33,36H,14-19H2,1-3H3/t20-,21-,30+/m1/s1	ZVLYFKSMWJQSMB-JAOJVIEDSA-N	613.699	C31H36FN3O7S		chebi:35358		lincs	LSM-20266;	;formula	C31H36FN3O7S
chebi:115718				LSM-27175		C13H15NO2	CC1=C(C=CC(=C1)O)N=CC2CCCC2=O	GCACZWYJITZZPM-UHFFFAOYSA-N	217.264	InChI=1S/C13H15NO2/c1-9-7-11(15)5-6-12(9)14-8-10-3-2-4-13(10)16/h5-8,10,15H,2-4H2,1H3				lincs	LSM-27175;	;formula	C13H15NO2
chebi:127038				LSM-38601		CC(C)NC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C=CC4=CC=CC=C4	C25H29N3O3	419.517	InChI=1S/C25H29N3O3/c1-17(2)26-25(31)27-14-21-24(22(16-29)28(21)23(30)15-27)20-12-10-19(11-13-20)9-8-18-6-4-3-5-7-18/h3-13,17,21-22,24,29H,14-16H2,1-2H3,(H,26,31)/t21-,22+,24+/m1/s1	ZXHLHOGBZBVYND-GPXNEJASSA-N				lincs	LSM-38601;	;formula	C25H29N3O3
chebi:105678				N-(2-methoxy-3-dibenzofuranyl)-3-phenyl-2-propenamide		MQQMPGRYRICIDF-UHFFFAOYSA-N	343.376	COC1=C(C=C2C(=C1)C3=CC=CC=C3O2)NC(=O)C=CC4=CC=CC=C4	InChI=1S/C22H17NO3/c1-25-21-13-17-16-9-5-6-10-19(16)26-20(17)14-18(21)23-22(24)12-11-15-7-3-2-4-8-15/h2-14H,1H3,(H,23,24)	C22H17NO3				lincs	LSM-17041;	;formula	C22H17NO3
chebi:108207				2-[(2-chlorophenyl)methylthio]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole		264.775	KKUQCSKFYZAODQ-UHFFFAOYSA-N	InChI=1S/C13H13ClN2S/c14-11-5-2-1-4-10(11)9-17-13-8-16-7-3-6-12(16)15-13/h1-2,4-5,8H,3,6-7,9H2	C1CC2=NC(=CN2C1)SCC3=CC=CC=C3Cl	C13H13ClN2S		chebi:35683		lincs	LSM-19584;	;formula	C13H13ClN2S
chebi:127323				(1S)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(3-methylphenyl)sulfonyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		InChI=1S/C32H35FN4O5S/c1-21-5-4-6-25(17-21)43(40,41)36-15-13-32(14-16-36)20-37(31(39)34-23-9-7-22(33)8-10-23)28(19-38)30-29(32)26-12-11-24(42-3)18-27(26)35(30)2/h4-12,17-18,28,38H,13-16,19-20H2,1-3H3,(H,34,39)/t28-/m1/s1	CC1=CC(=CC=C1)S(=O)(=O)N2CCC3(CC2)CN([C@@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO)C(=O)NC6=CC=C(C=C6)F	C32H35FN4O5S	606.710	RYJJLUIBNDVHBM-MUUNZHRXSA-N				lincs	LSM-38882;	;formula	C32H35FN4O5S
chebi:72513				sphingomyelin 34:0		C39H81N2O6P	SM 34:0	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	704.5831876	sphingomyelin(34:0)	SM(34:0)		chebi:64583		formula	C39H81N2O6P
chebi:76634				17(R),18(S)-EETeTr(1-)		(5Z,8Z,11Z,14Z)-16-[(2R,3S)-3-ethyloxiran-2-yl]hexadeca-5,8,11,14-tetraenoate	CC[C@@H]1O[C@@H]1C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O	C20H29O3	InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/p-1/b5-3-,8-6-,11-9-,14-12-/t18-,19+/m0/s1	317.44250	(17R,18S)-epoxy-(5Z,8Z,11Z,14Z)-icosatetraenoate	(5Z,8Z,11Z,14Z,17R,18S)-17,18-epoxyeicosatetraenoate	(5Z,8Z,11Z,14Z,17R,18S)-17,18-epoxyicosatetraenoate	GPQVVJQEBXAKBJ-VDTDYMMTSA-M	(17R,18S)-epoxy-(5Z,8Z,11Z,14Z)-eicosatetraenoate		chebi:76633	chebi:131873		formula	C20H29O3
chebi:97988				1-(2-fluorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)OC[C@@H]1C)C)OC)C	HTKHLCDDEOIAQO-WYEJZRMESA-N	InChI=1S/C27H37FN4O4/c1-6-13-32-15-18(2)25(35-5)16-31(4)26(33)21-14-20(11-12-24(21)36-17-19(32)3)29-27(34)30-23-10-8-7-9-22(23)28/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H2,29,30,34)/t18-,19+,25+/m1/s1	500.607	C27H37FN4O4		chebi:24995		lincs	LSM-9367;	;formula	C27H37FN4O4
chebi:88451				DG(16:0/18:4(6Z,9Z,12Z,15Z)/0:0)		588.902	Diacylglycerol	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	DAG(16:0/18:4n3)	Diacylglycerol(16:0/18:4n3)	DAG(16:0/18:4)	Diglyceride	Diacylglycerol(16:0/18:4w3)	DAG(34:4)	C37H64O5	DG(16:0/18:4n3)	Diacylglycerol(34:4)	DG(16:0/18:4w3)	(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate	DAG(16:0/18:4w3)	1-Palmitoyl-2-stearidonoyl-sn-glycerol	DG(34:4)	DG(16:0/18:4)	InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,22,24,35,38H,3-4,6,8-10,12,14-16,19-21,23,25-34H2,1-2H3/b7-5-,13-11-,18-17-,24-22-/t35-/m0/s1	KDNUYTRUCDQVPP-LXOSFGRYSA-N	Diacylglycerol(16:0/18:4)		chebi:18035		hmdb	HMDB07106;	;pmid	20671299;	;formula	C37H64O5
chebi:32128				Siccanin		Siccanin	C22H30O3				cas	22733-60-4;	;kegg	D01257;	;formula	C22H30O3
chebi:89680				PC(18:1(11Z)/14:0)		PC aa C32:1	GPCho(18:1n7/14:0)	PC(18:1w7/14:0)	InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h16,18,38H,6-15,17,19-37H2,1-5H3/b18-16-/t38-/m1/s1	Phosphatidylcholine(32:1)	GPCho(18:1w7/14:0)	Lecithin	PC(18:1n7/14:0)	GPCho(32:1)	PC(18:1/14:0)	Phosphatidylcholine(18:1/14:0)	C40H78NO8P	Phosphatidylcholine(18:1w7/14:0)	PC(32:1)	trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)azanium	GPCho(18:1/14:0)	1-Vaccenoyl-2-myristoyl-sn-glycero-3-phosphocholine	732.025	ZBQGASWGCNJQQT-WYRBGLKBSA-N	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:1n7/14:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08064;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C40H78NO8P;	;pmid	24023812
chebi:119717				LSM-31161		InChI=1S/C24H38N2O5S/c1-5-6-20-7-8-24-22(13-20)31-23(16-25(4)15-21-9-11-30-12-10-21)18(2)14-26(19(3)17-27)32(24,28)29/h5-8,13,18-19,21,23,27H,9-12,14-17H2,1-4H3/t18-,19+,23-/m1/s1	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)CC3CCOCC3)C)[C@@H](C)CO	PJAYKLYFYLNPHZ-SELNLUPBSA-N	466.636	C24H38N2O5S				lincs	LSM-31161;	;formula	C24H38N2O5S
chebi:106372				(2R,3R)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C29H34FN3O4	InChI=1S/C29H34FN3O4/c1-19-15-33(20(2)18-34)29(35)25-13-22(24-7-5-6-8-26(24)36-4)14-31-28(25)37-27(19)17-32(3)16-21-9-11-23(30)12-10-21/h5-14,19-20,27,34H,15-18H2,1-4H3/t19-,20+,27+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)CC4=CC=C(C=C4)F)[C@@H](C)CO	OEWYWQPTOLBINC-JVAFGIKQSA-N	507.597				lincs	LSM-17731;	;formula	C29H34FN3O4
chebi:73412				Asn-Met-Trp-Asn		BNPVNZIUVMQZPU-DKIMLUQUSA-N	563.62700	C24H33N7O7S	N-M-W-N	L-Asn-L-Met-L-Trp-L-Asn	L-asparaginyl-L-methionyl-L-tryptophyl-L-asparagine	CSCC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(O)=O	InChI=1S/C24H33N7O7S/c1-39-7-6-16(29-21(34)14(25)9-19(26)32)22(35)30-17(23(36)31-18(24(37)38)10-20(27)33)8-12-11-28-15-5-3-2-4-13(12)15/h2-5,11,14,16-18,28H,6-10,25H2,1H3,(H2,26,32)(H2,27,33)(H,29,34)(H,30,35)(H,31,36)(H,37,38)/t14-,16-,17-,18-/m0/s1	NMWN		chebi:48030		formula	C24H33N7O7S
chebi:68432				alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		C56H94N4O40	VUJMCFHWBORUFL-OWWUAQAWSA-N	InChI=1S/C56H94N4O40/c1-13-29(72)38(81)39(82)53(86-13)100-48-47(99-50-26(58-15(3)69)34(77)30(73)18(6-61)88-50)33(76)21(9-64)91-56(48)96-44-24(12-67)93-52(28(37(44)80)60-17(5)71)98-46-32(75)20(8-63)90-55(41(46)84)95-43-23(11-66)92-51(27(36(43)79)59-16(4)70)97-45-31(74)19(7-62)89-54(40(45)83)94-42-22(10-65)87-49(85)25(35(42)78)57-14(2)68/h13,18-56,61-67,72-85H,6-12H2,1-5H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t13-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37+,38+,39-,40+,41+,42+,43+,44+,45-,46-,47-,48+,49+,50+,51-,52-,53-,54-,55-,56-/m0/s1	1463.34840	GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine				pmid	19443021;	;formula	C56H94N4O40
chebi:95340				(2S)-2-[[9-propan-2-yl-6-[[4-(2-pyridinyl)phenyl]methylamino]-2-purinyl]amino]-1-butanol		C24H29N7O	HOCBJBNQIQQQGT-IBGZPJMESA-N	431.534	InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m0/s1	CC[C@@H](CO)NC1=NC2=C(C(=N1)NCC3=CC=C(C=C3)C4=CC=CC=N4)N=CN2C(C)C				lincs	LSM-6707;	;formula	C24H29N7O
chebi:60968				presilphiperfolan-8beta-ol		InChI=1S/C15H26O/c1-10-5-6-12-13(2,3)9-14(4)8-7-11(10)15(12,14)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14+,15-/m1/s1	(2aS,4aS,5R,7aS,7bR)-1,1,2a,5-tetramethyldecahydro-7bH-cyclopenta[cd]inden-7b-ol	[H][C@]12CC[C@@H](C)[C@@H]3CC[C@@](C)(CC1(C)C)[C@]23O	C15H26O	222.36630	ZCRYDCBITZERMT-FUQNVFFISA-N	presilphiperfolan-8beta-ol		chebi:26878		pmid	19476353;	;formula	C15H26O
chebi:17528		chebi:10192	chebi:12779	chebi:22343		all-trans-hexaprenyl diphosphate		InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/b26-15+,27-17+,28-19+,29-21+,30-23+	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O	C30H52O7P2	(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl trihydrogen diphosphate	NGFSMHKFTZROKJ-MMSZMYIBSA-N	all-trans-hexaprenyl diphosphate	586.67720	all-trans-Hexaprenyl diphosphate		chebi:55337	chebi:53047		kegg	C01230;	;formula	C30H52O7P2
chebi:34812				Leucomycin A1		CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\\C=C\\C=C\\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C	C40H67NO14	IEMDOFXTVAPVLX-YWQHLDGFSA-N	InChI=1S/C40H67NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-29,32-39,43-44,47-48H,14,16,18-21H2,1-10H3/b12-11+,15-13+/t23-,24-,25-,26+,27+,28+,29-,32+,33-,34-,35-,36+,37+,38+,39+,40-/m1/s1	785.960	Leucomycin A1		chebi:25106		cas	16846-34-7;	;kegg	C14056;	;knapsack	C00018710;	;formula	C40H67NO14
chebi:119511				N-[[(2S,3S)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(2-pyridinyl)acetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@@H]1CN(C)C(=O)CC4=CC=CC=N4)[C@@H](C)CO	UXOYYOHZEHALJU-BCQCSXDESA-N	InChI=1S/C30H38N4O4/c1-21-18-34(22(2)20-35)30(37)26-15-24(13-12-23-9-5-4-6-10-23)17-32-29(26)38-27(21)19-33(3)28(36)16-25-11-7-8-14-31-25/h7-8,11,14-15,17,21-23,27,35H,4-6,9-10,16,18-20H2,1-3H3/t21-,22-,27+/m0/s1	C30H38N4O4	518.648		chebi:35618		lincs	LSM-30958;	;formula	C30H38N4O4
chebi:26211				poriferastane		InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22+,23?,24+,25-,26+,27+,28+,29-/m1/s1	GKBHKNPLNHLYHT-UNOJTMJMSA-N	C29H52	400.72318	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](CC)C(C)C	poriferastane				formula	C29H52
chebi:122405				N-[(2R,3S,6S)-6-[2-[[cyclohexyl(oxo)methyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridinecarboxamide		InChI=1S/C21H31N3O4/c25-14-19-17(24-21(27)18-8-4-5-12-22-18)10-9-16(28-19)11-13-23-20(26)15-6-2-1-3-7-15/h4-5,8,12,15-17,19,25H,1-3,6-7,9-11,13-14H2,(H,23,26)(H,24,27)/t16-,17-,19-/m0/s1	389.489	C1CCC(CC1)C(=O)NCC[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CC=CC=N3	C21H31N3O4	VLQCPCSLOMVUJP-LNLFQRSKSA-N				lincs	LSM-33848;	;formula	C21H31N3O4
chebi:103034				(2S,3R,4R)-1-ethylsulfonyl-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		398.452	UCQARJGLVBPITC-QHAWAJNXSA-N	InChI=1S/C21H19FN2O3S/c1-2-28(26,27)24-19(13-23)21(20(24)14-25)17-11-8-15(9-12-17)7-10-16-5-3-4-6-18(16)22/h3-6,8-9,11-12,19-21,25H,2,14H2,1H3/t19-,20+,21-/m1/s1	CCS(=O)(=O)N1[C@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C#CC3=CC=CC=C3F)CO	C21H19FN2O3S				lincs	LSM-14380;	;formula	C21H19FN2O3S
chebi:37155				hydrogen butenedioate		[H]C(=C([H])C([O-])=O)C(O)=O	3-carboxyprop-2-enoate	3-carboxyacrylate	C4H3O4	115.06422	InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1	VZCYOOQTPOCHFL-UHFFFAOYSA-M		chebi:35695		beilstein	5244783;	;gmelin	1342303;	;formula	C4H3O4
chebi:109529				6-methoxy-3-[[2-oxolanylmethyl-[[1-(phenylmethyl)-5-tetrazolyl]methyl]amino]methyl]-1H-quinolin-2-one		C25H28N6O3	InChI=1S/C25H28N6O3/c1-33-21-9-10-23-19(13-21)12-20(25(32)26-23)15-30(16-22-8-5-11-34-22)17-24-27-28-29-31(24)14-18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,22H,5,8,11,14-17H2,1H3,(H,26,32)	GJMNUJOXQRUNPQ-UHFFFAOYSA-N	COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3CCCO3)CC4=NN=NN4CC5=CC=CC=C5	460.529				lincs	LSM-20927;	;formula	C25H28N6O3
chebi:4752				Echitovenine		UELNVPGLHDEZFM-PKQGEJGHSA-N	C23H28N2O4	Echitovenine	InChI=1S/C23H28N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-5,7-8,14,21,24H,6,9-13H2,1-3H3/t14?,21-,22-,23-/m0/s1	396.480	COC(=O)C1=C2Nc3ccccc3[C@@]22CCN3CCC[C@](C1)(C(C)OC(C)=O)[C@@H]23				kegg	C11784;	;formula	C23H28N2O4
chebi:123399				4-amino-1,2,5-oxadiazole-3-carboxylic acid [2-(2,6-dimethylanilino)-2-oxoethyl] ester		CC1=C(C(=CC=C1)C)NC(=O)COC(=O)C2=NON=C2N	C13H14N4O4	OBUYGPOVKSSWCJ-UHFFFAOYSA-N	InChI=1S/C13H14N4O4/c1-7-4-3-5-8(2)10(7)15-9(18)6-20-13(19)11-12(14)17-21-16-11/h3-5H,6H2,1-2H3,(H2,14,17)(H,15,18)	290.275		chebi:13248		lincs	LSM-34841;	;formula	C13H14N4O4
chebi:29083		chebi:21754	chebi:12517	chebi:12605		N-methyl-L-glutamate(1-)		N-methyl-L-glutamate	C6H10NO4	N-methyl-L-glutamate(1-)	(2S)-2-(methylammonio)pentanedioate	160.14794	C[NH2+][C@@H](CCC([O-])=O)C([O-])=O	InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m0/s1	XLBVNMSMFQMKEY-BYPYZUCNSA-M		chebi:59814		formula	C6H10NO4
chebi:495150				1-O-(alpha-D-galactopyranosyl)-N-tetracosanyl-2-aminononane-1,3,4-triol		Galalpha-Cer(t9:0/24:0)	704.03000	InChI=1S/C39H77NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-34(43)40-31(35(44)32(42)27-25-6-4-2)30-48-39-38(47)37(46)36(45)33(29-41)49-39/h31-33,35-39,41-42,44-47H,3-30H2,1-2H3,(H,40,43)/t31-,32+,33+,35-,36-,37-,38+,39-/m0/s1	OCH (PBS 20)	OCH	N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxynonan-2-yl]tetracosanamide	(2S,3S,4R)-1-O-(alpha-D-galactopyranosyl)-N-tetracosanyl-2-aminononane-1,3,4-triol	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCC	C39H77NO9	MPKIDHIOYNMFES-CLTBVUQJSA-N		chebi:59389		beilstein	9892753;	;pmid	23898038	16007091;	;formula	C39H77NO9;	;reaxys	9892753
chebi:88032				methoxymycolate type-3 (IX')		0.0	(Z)-Delta-(Z)-cyclopropyl-(S)-methoxy-(S)-methyl-alpha-mycolate	(CH2)l.(CH2)m.(CH2)n.(CH2)p.(CH2)q.C14H23O4		chebi:25436		pmid	12055308;	;formula	(CH2)l.(CH2)m.(CH2)n.(CH2)p.(CH2)q.C14H23O4
chebi:10334				alpha-terpinene		136.23404	1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene	p-Mentha-1,3-diene	1-Methyl-4-(1-methylethyl)-1,3-cyclohexadiene	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3	alpha-terpinene	Terpilene	CC(C)C1=CC=C(C)CC1	alpha-Terpinene	1-isopropyl-4-methyl-1,3-cyclohexadiene	YHQGMYUVUMAZJR-UHFFFAOYSA-N	C10H16				wikipedia	Terpinene;	;cas	99-86-5;	;kegg	C09898;	;hmdb	HMDB36995;	;formula	C10H16;	;lipid_maps_instance	LMPR0102090026;	;beilstein	1853379;	;patent	WO2010099985;	;pmid	8655097	16780354	20387784	24020201	15621337	23833899	22164802;	;knapsack	C00003060;	;reaxys	1853379
chebi:118333				1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]urea		InChI=1S/C22H27F2N3O5S/c1-14-3-2-4-17(11-14)33(30,31)27-19-8-6-16(32-21(19)13-28)9-10-25-22(29)26-20-12-15(23)5-7-18(20)24/h2-5,7,11-12,16,19,21,27-28H,6,8-10,13H2,1H3,(H2,25,26,29)/t16-,19-,21+/m1/s1	GELVUGAWQDMXAC-BSIFCXSSSA-N	CC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)NC3=C(C=CC(=C3)F)F	C22H27F2N3O5S	483.531				lincs	LSM-29782;	;formula	C22H27F2N3O5S
chebi:87990				alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer		ganglioside GD1c	(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)2 (Cer)1	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer	O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]2O)O)CO)CO)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O[C@H]4[C@@H]([C@@H](O[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(C)=O)([C@@H]([C@H](O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)CO)O)[H])C(O)=O)[C@H]([C@H](O4)CO)O)O)NC(C)=O	C67H113N4O39R	NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta-Cer	GD1c		chebi:36543		kegg	G00126;	;pmid	8161523	2776878	9644263	3150198	9072531	3094941	1761522;	;formula	C67H113N4O39R;	;lipid_maps_instance	LMSP0601BN00
chebi:61049		chebi:42555	chebi:4958		tacrolimus (anhydrous)		FK 506	8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN	FK506	Tacrolimus	(-)-FK 506	CO[C@@H]1C[C@@H](CC[C@H]1O)\\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@@H](C)C\\C(C)=C\\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC	Prograf	InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1	tacrolimus	tacrolimus anhydrous	C44H69NO12	804.01820	QJJXYPPXXYFBGM-LFZNUXCKSA-N	(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone		chebi:25106		pdbechem	FK5;	;kegg	D08556	C01375;	;formula	C44H69NO12;	;drugbank	DB00864;	;cas	104987-11-3;	;patent	US5665727	EP184162;	;lipid_maps_instance	LMPK04000003;	;reaxys	8821611	3647477
chebi:102837				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]methanesulfonamide		InChI=1S/C20H29N3O6S/c1-22-5-7-23(8-6-22)19(25)11-14-10-16-15-9-13(21-30(2,26)27)3-4-17(15)29-20(16)18(12-24)28-14/h3-4,9,14,16,18,20-21,24H,5-8,10-12H2,1-2H3/t14-,16+,18+,20-/m0/s1	439.528	C20H29N3O6S	LHGLZDQGJZRLBC-UQWBFEFOSA-N	CN1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C		chebi:35358		lincs	LSM-14183;	;formula	C20H29N3O6S
chebi:98061				N-[(2S,3S,6S)-6-(2-anilino-2-oxoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide		C18H24N2O4	332.395	SOYBDXBXTZOLGY-HRCADAONSA-N	C1C[C@@H]([C@H](O[C@@H]1CC(=O)NC2=CC=CC=C2)CO)NC(=O)C3CC3	InChI=1S/C18H24N2O4/c21-11-16-15(20-18(23)12-6-7-12)9-8-14(24-16)10-17(22)19-13-4-2-1-3-5-13/h1-5,12,14-16,21H,6-11H2,(H,19,22)(H,20,23)/t14-,15-,16+/m0/s1				lincs	LSM-9440;	;formula	C18H24N2O4
chebi:117367				2-[(1R,3S,4aR,9aS)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		InChI=1S/C27H34N4O5/c32-16-24-26-22(12-20(35-24)13-25(33)29-15-17-5-4-10-28-14-17)21-11-19(8-9-23(21)36-26)31-27(34)30-18-6-2-1-3-7-18/h4-5,8-11,14,18,20,22,24,26,32H,1-3,6-7,12-13,15-16H2,(H,29,33)(H2,30,31,34)/t20-,22+,24+,26-/m0/s1	C27H34N4O5	C1CCC(CC1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CN=CC=C5	OBJFROVCRIKTIC-RXDHMRHRSA-N	494.584				lincs	LSM-28816;	;formula	C27H34N4O5
chebi:80073				Aeruginopeptin 95B		CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(NC(=O)C(CC3CCC(O)C=C3)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(O)Cc3ccc(O)cc3)C(C)O)C(C)OC1=O)C2=O	1150.27660	TUPDMLYCDOSVAR-UHFFFAOYSA-N	C56H79N9O17	InChI=1S/C56H79N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-13,15-17,19-20,28-31,33,35,37-41,43-47,66-70,72H,7,14,18,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)		chebi:35213		kegg	C15745;	;formula	C56H79N9O17
chebi:513				1,3,4,6-tetrachlorocyclohexa-1,4-diene		C6H4Cl4	1,3,4,6-tetrachlorocyclohexa-1,4-diene	ClC1C=C(Cl)C(Cl)C=C1Cl	1,3,4,6-Tetrachloro-1,4-cyclohexadiene	217.90676	HKAJKOBDBFGGIU-UHFFFAOYSA-N	InChI=1S/C6H4Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-3,6H				kegg	C06597;	;formula	C6H4Cl4
chebi:124054				4,4,4-trifluoro-N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	RPYQJFXBHGVNSS-LBTNJELSSA-N	509.542	InChI=1S/C21H30F3N3O6S/c1-13-10-27(14(2)12-28)20(30)16-9-15(25-19(29)7-8-21(22,23)24)5-6-17(16)33-18(13)11-26(3)34(4,31)32/h5-6,9,13-14,18,28H,7-8,10-12H2,1-4H3,(H,25,29)/t13-,14-,18+/m1/s1	C21H30F3N3O6S				lincs	LSM-35496;	;formula	C21H30F3N3O6S
chebi:133018				diterpene triepoxide		diterpene triepoxides		chebi:32955		patent	US2002068098;	;formula	
chebi:131545				N-tetracosanoyl-14-methylhexadecasphingosine		636.088	Cer (d17:1;3/24:0)	N-[(2S,3R,4E)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]tetracosanamide	N-tetracosanoyl-14-methylhexadecasphing-4-enine	InChI=1S/C41H81NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-41(45)42-39(37-43)40(44)35-32-29-26-24-23-25-28-31-34-38(3)5-2/h32,35,38-40,43-44H,4-31,33-34,36-37H2,1-3H3,(H,42,45)/b35-32+/t38?,39-,40+/m0/s1	Cer 41:1;3	C41H81NO3	ROWFYNDEJWGUJD-QVCIVCIESA-N	C(CCCCCC(CC)C)CC\\C=C\\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)CO		chebi:17761		pmid	23894595;	;formula	C41H81NO3
chebi:115671				2-methyl-4-(1-methyl-4-pyrazolyl)-N-(5-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide		377.440	HWBYNOWDWNJUDE-UHFFFAOYSA-N	InChI=1S/C21H23N5O2/c1-12-7-8-17(22-9-12)25-21(28)18-13(2)24-15-5-4-6-16(27)20(15)19(18)14-10-23-26(3)11-14/h7-11,19-20H,4-6H2,1-3H3,(H,22,25,28)	C21H23N5O2	CC1=CN=C(C=C1)NC(=O)C2=C(N=C3CCCC(=O)C3C2C4=CN(N=C4)C)C				lincs	LSM-27128;	;formula	C21H23N5O2
chebi:100694				(2R,3S,4R)-4-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-2-azetidinecarbonitrile		342.414	SEDZELNMUHOWSZ-BZSNNMDCSA-N	InChI=1S/C18H18N2O3S/c19-11-16-18(15-9-5-2-6-10-15)17(12-21)20(16)24(22,23)13-14-7-3-1-4-8-14/h1-10,16-18,21H,12-13H2/t16-,17-,18-/m0/s1	C1=CC=C(C=C1)CS(=O)(=O)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=CC=C3)CO	C18H18N2O3S				lincs	LSM-12068;	;formula	C18H18N2O3S
chebi:97098				1-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-3-(4-fluorophenyl)-1-methylurea		OEVRCWMHWGKQED-IEGUWTFLSA-N	InChI=1S/C24H33ClFN3O3/c1-17(13-29(18(2)16-30)14-19-7-5-6-8-22(19)25)23(32-4)15-28(3)24(31)27-21-11-9-20(26)10-12-21/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,27,31)/t17-,18+,23-/m1/s1	465.989	C[C@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@@H](CN(C)C(=O)NC2=CC=C(C=C2)F)OC	C24H33ClFN3O3				lincs	LSM-8477;	;formula	C24H33ClFN3O3
chebi:117118				2-[[oxo-(2-oxo-1H-quinolin-4-yl)methyl]amino]-3-phenylpropanoic acid methyl ester		InChI=1S/C20H18N2O4/c1-26-20(25)17(11-13-7-3-2-4-8-13)22-19(24)15-12-18(23)21-16-10-6-5-9-14(15)16/h2-10,12,17H,11H2,1H3,(H,21,23)(H,22,24)	C20H18N2O4	COC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC(=O)NC3=CC=CC=C32	350.369	PWBLWVLXMGIXNP-UHFFFAOYSA-N				lincs	LSM-28565;	;formula	C20H18N2O4
chebi:108147				1-(2-methoxyethyl)-2-[(4-methylphenoxy)methyl]benzimidazole		C18H20N2O2	296.364	IJMQQIJXAOPUNQ-UHFFFAOYSA-N	InChI=1S/C18H20N2O2/c1-14-7-9-15(10-8-14)22-13-18-19-16-5-3-4-6-17(16)20(18)11-12-21-2/h3-10H,11-13H2,1-2H3	CC1=CC=C(C=C1)OCC2=NC3=CC=CC=C3N2CCOC				lincs	LSM-19524;	;formula	C18H20N2O2
chebi:113260				3-[3,5-dimethyl-1-[6-(1-piperidinyl)-3-pyridazinyl]-4-pyrazolyl]-N-(3-fluoro-4-methylphenyl)propanamide		C24H29FN6O	CC1=C(C=C(C=C1)NC(=O)CCC2=C(N(N=C2C)C3=NN=C(C=C3)N4CCCCC4)C)F	InChI=1S/C24H29FN6O/c1-16-7-8-19(15-21(16)25)26-24(32)12-9-20-17(2)29-31(18(20)3)23-11-10-22(27-28-23)30-13-5-4-6-14-30/h7-8,10-11,15H,4-6,9,12-14H2,1-3H3,(H,26,32)	436.526	YNEKBYCUXVEKOZ-UHFFFAOYSA-N		chebi:13248		lincs	LSM-24671;	;formula	C24H29FN6O
chebi:86214				cobalt dinitrate hexahydrate		Cobaltous nitrate hexahydrate	Cobalt(2+) nitrate hexahydrate	cobalt(2+) nitrate--water (1/6)	InChI=1S/Co.2NO3.6H2O/c;2*2-1(3)4;;;;;;/h;;;6*1H2/q+2;2*-1;;;;;;	Cobalt nitrate hexahydrate	291.03470	Cobalt(II) nitrate hexahydrate	QGUAJWGNOXCYJF-UHFFFAOYSA-N	CoH12N2O12	Co(NO3)2.6H2O	O.O.O.O.O.O.[Co++].[O-][N+]([O-])=O.[O-][N+]([O-])=O				cas	10026-22-9;	;formula	CoH12N2O12
chebi:65367				8-acetoxyheterophyllisine		InChI=1S/C24H35NO5/c1-5-25-12-22(3)8-7-18(28-4)24-15-10-14-6-9-23(30-13(2)26,19(15)21(27)29-14)16(20(24)25)11-17(22)24/h14-20H,5-12H2,1-4H3/t14-,15-,16+,17-,18+,19-,20?,22+,23-,24?/m1/s1	C24H35NO5	417.53840	[H][C@@]12CC[C@@]3(OC(C)=O)[C@@]4([H])C[C@]5([H])[C@@]6(C)CC[C@H](OC)C5(C4N(CC)C6)[C@]([H])(C1)[C@]3([H])C(=O)O2	IYIKMJOMHPPBMO-FTTJKWPISA-N		chebi:18946	chebi:32876	chebi:25698	chebi:47622		pmid	9170290;	;formula	C24H35NO5
chebi:29232				hypoiodite		Hypoiodit	142.90387	AAUNBWYUJICUKP-UHFFFAOYSA-N	oxidoiodate(1-)	InChI=1S/IO/c1-2/q-1	hypoiodite	[O-]I	[IO](-)	IO				gmelin	25234;	;formula	IO
chebi:102745				N-[(4R,7R,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzamide		InChI=1S/C33H39N3O6/c1-22-18-36(31(37)21-40-4)23(2)20-42-29-16-15-27(17-28(29)33(39)35(3)19-30(22)41-5)34-32(38)26-13-11-25(12-14-26)24-9-7-6-8-10-24/h6-17,22-23,30H,18-21H2,1-5H3,(H,34,38)/t22-,23-,30-/m1/s1	573.681	RAFMLKNPZZMZRA-IQLGONJTSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	C33H39N3O6		chebi:24995		lincs	LSM-14091;	;formula	C33H39N3O6
chebi:31168				spiramycin II		Spiramycin B	Acetylspiramycin	Acetylspiramycinum	(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl acetate	CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\\C=C\\C=C\\[C@H](O[C@H]2CC[C@@H]([C@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)OC(C)=O	C45H76N2O15	ZPCCSZFPOXBNDL-RSMXASMKSA-N	Foromacidine B	Foromacidin B	Spiramycin 2	InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/b14-13+,17-15+/t25-,26-,27+,28-,29+,31+,32+,33+,34-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1	885.08930		chebi:25106	chebi:25698	chebi:47622	chebi:17478		kegg	D02420	C12891;	;formula	C45H76N2O15;	;lipid_maps_instance	LMPK05000002;	;cas	24916-51-6;	;patent	WO2011147316;	;pmid	3793330	15127585	16496680	24790408	7321187	7321185	6655800	25081985	2232146	25164320	4077347	7154255	23866271	20843520;	;reaxys	25081792
chebi:99061				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)COC	454.516	InChI=1S/C25H30N2O6/c1-15(16-6-4-3-5-7-16)26-23(29)12-18-11-20-19-10-17(27-24(30)14-31-2)8-9-21(19)33-25(20)22(13-28)32-18/h3-10,15,18,20,22,25,28H,11-14H2,1-2H3,(H,26,29)(H,27,30)/t15-,18-,20+,22+,25-/m0/s1	C25H30N2O6	ALLGXHRZPBERLG-NRWGMYOFSA-N				lincs	LSM-10440;	;formula	C25H30N2O6
chebi:113481				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-naphthalenyl ester		509.598	C27H35N5O5	JATGFWCPGFHVCF-ZYLNGJIFSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)N=N2)[C@@H](C)CO	InChI=1S/C27H35N5O5/c1-19-14-32(20(2)17-33)26(34)9-6-12-31-15-23(28-29-31)18-36-25(19)16-30(3)27(35)37-24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13,15,19-20,25,33H,6,9,12,14,16-18H2,1-3H3/t19-,20-,25+/m0/s1		chebi:24995		lincs	LSM-24888;	;formula	C27H35N5O5
chebi:92873				1,1,1-triphenyl-N-(3-pyridinylmethyl)methanamine		350.457	C25H22N2	PQFNWDHABGBCHB-UHFFFAOYSA-N	InChI=1S/C25H22N2/c1-4-12-22(13-5-1)25(23-14-6-2-7-15-23,24-16-8-3-9-17-24)27-20-21-11-10-18-26-19-21/h1-19,27H,20H2	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NCC4=CN=CC=C4				lincs	LSM-3106;	;formula	C25H22N2
chebi:118521				2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		VZQKOZAJNGTVKC-RSPOEFSDSA-N	C22H33N3O5	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	InChI=1S/C22H33N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-6,16,18-20,26H,7-15H2,1H3,(H,23,27)(H,24,28)/t16-,18-,19+,20-/m1/s1	419.515		chebi:22475		lincs	LSM-29970;	;formula	C22H33N3O5
chebi:16937		chebi:20513	chebi:2001	chebi:12080		5,6-dihydroxy-3-methylquinolin-2(1H)-one		5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline	5,6-dihydroxy-3-methylquinolin-2(1H)-one	IYHQVDIUZANYNW-UHFFFAOYSA-N	C10H9NO3	191.18340	Cc1cc2c(O)c(O)ccc2[nH]c1=O	InChI=1S/C10H9NO3/c1-5-4-6-7(11-10(5)14)2-3-8(12)9(6)13/h2-4,12-13H,1H3,(H,11,14)				um-bbd_compid	c0073;	;kegg	C06725;	;formula	C10H9NO3
chebi:36462				glutaconate(1-)		C5H5O4		chebi:35695		formula	C5H5O4
chebi:95982				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,1-dimethyl-6-indolecarboxamide		InChI=1S/C26H36N6O4/c1-18-13-32(19(2)16-33)25(34)6-5-10-31-14-22(27-28-31)17-36-24(18)15-30(4)26(35)21-8-7-20-9-11-29(3)23(20)12-21/h7-9,11-12,14,18-19,24,33H,5-6,10,13,15-17H2,1-4H3/t18-,19+,24-/m1/s1	BWTMYHAPSQQINJ-YDIMBITNSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)N=N2)[C@@H](C)CO	C26H36N6O4	496.603		chebi:24995		lincs	LSM-7361;	;formula	C26H36N6O4
chebi:110311				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		449.476	IEHAYHWJNYCLRG-CUYZEOOHSA-N	COC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)O	C21H23NO8S	InChI=1S/C21H23NO8S/c1-28-13-3-5-15(6-4-13)31(26,27)22-12-2-7-18-16(8-12)17-9-14(10-20(24)25)29-19(11-23)21(17)30-18/h2-8,14,17,19,21-23H,9-11H2,1H3,(H,24,25)/t14-,17+,19+,21-/m1/s1		chebi:35358		lincs	LSM-21760;	;formula	C21H23NO8S
chebi:58831				iminoaspartate		2-iminobutanedioate	2-iminosuccinate	InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)/p-2	129.07090	C4H3NO4	NMUOATVLLQEYHI-UHFFFAOYSA-L	[O-]C(=O)CC(=N)C([O-])=O		chebi:28965	chebi:61336		formula	C4H3NO4
chebi:100804				LSM-12178		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(28-15-8-9-16-29(28)35(32)4)27-14-7-6-11-24(27)21-42-30(22)19-34(3)43(39,40)26-13-10-12-25(17-26)41-5/h6-17,22-23,30,37H,18-21H2,1-5H3/t22-,23+,30-/m0/s1	ZFRPCBGONKGXGW-BURCIIJTSA-N	C33H39N3O6S	605.747		chebi:46867		lincs	LSM-12178;	;formula	C33H39N3O6S
chebi:57569				2-dehydro-3-deoxy-6-phosphonato-D-gluconate(3-)		InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5+/m0/s1	(4S,5R)-4,5-dihydroxy-2-oxo-6-(phosphonatooxy)hexanoate	C6H8O9P	O[C@H](COP([O-])([O-])=O)[C@@H](O)CC(=O)C([O-])=O	2-keto-3-deoxy-6-phosphonato-D-gluconate(3-)	255.09610	3-deoxy-6-O-phosphonato-D-erythro-hex-2-ulosonate	2-dehydro-3-deoxy-6-phospho-D-gluconate	OVPRPPOVAXRCED-WVZVXSGGSA-K		chebi:63551	chebi:35757		beilstein	6714585;	;formula	C6H8O9P
chebi:39907				tert-butyl 4-(\{[4-(but-2-yn-1-ylamino)phenyl]sulfonyl\}methyl)-4-[(hydroxyamino)carbonyl]piperidine-1-carboxylate		465.56416		chebi:24650	chebi:48630		formula	
chebi:103819				1-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		GMYAYTAKTSTYEI-XYFFEVBTSA-N	C31H43F3N4O5	608.693	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C	InChI=1S/C31H43F3N4O5/c1-20-17-38(21(2)19-39)29(40)26-16-25(36-30(41)35-24-11-9-23(10-12-24)31(32,33)34)13-14-27(26)43-22(3)8-6-7-15-42-28(20)18-37(4)5/h9-14,16,20-22,28,39H,6-8,15,17-19H2,1-5H3,(H2,35,36,41)/t20-,21-,22+,28+/m1/s1		chebi:24995		lincs	LSM-15163;	;formula	C31H43F3N4O5
chebi:75378				1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-1D-myo-inositol		InChI=1S/C37H71O13P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(38)47-27-29(49-31(39)26-24-22-20-17-12-10-8-6-4-2)28-48-51(45,46)50-37-35(43)33(41)32(40)34(42)36(37)44/h29,32-37,40-44H,3-28H2,1-2H3,(H,45,46)/t29-,32-,33-,34+,35-,36-,37-/m1/s1	OOIYGIBLKJXABS-AVVBPMCPSA-N	(2R)-2-(dodecanoyloxy)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl hexadecanoate	C37H71O13P	PI(16:0/12:0)	1-hexadecanoyl-2-dodecanoyl-sn-glycero-3-phospho-1D-myo-inositol	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC	754.92560		chebi:87659	chebi:64890		formula	C37H71O13P;	;lipid_maps_instance	LMGP06010946
chebi:112651				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methylphenyl) ester		473.566	InChI=1S/C24H35N5O5/c1-17-7-9-21(10-8-17)34-24(32)27(4)14-22-18(2)13-28(19(3)15-30)23(31)6-5-11-29-20(16-33-22)12-25-26-29/h7-10,12,18-19,22,30H,5-6,11,13-16H2,1-4H3/t18-,19-,22-/m1/s1	C24H35N5O5	YRBTUIBMTXMQGX-WOIUINJBSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)[C@H](C)CO		chebi:24995		lincs	LSM-24061;	;formula	C24H35N5O5
chebi:100201				3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		SIEZSLVXLUPDNY-NWWGNFDPSA-N	C32H46N4O7	InChI=1S/C32H46N4O7/c1-21-17-36(22(2)19-37)31(38)26-16-25(34(4)5)11-13-27(26)43-23(3)9-7-8-14-40-30(21)18-35(6)32(39)33-24-10-12-28-29(15-24)42-20-41-28/h10-13,15-16,21-23,30,37H,7-9,14,17-20H2,1-6H3,(H,33,39)/t21-,22+,23+,30-/m0/s1	598.731	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4		chebi:24995		lincs	LSM-11578;	;formula	C32H46N4O7
chebi:129529				2-(dimethylamino)-1-[(2S,3R)-6-[(4-fluorophenyl)-oxomethyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone		InChI=1S/C23H26FN3O3/c1-25(2)12-20(29)27-19(13-28)21(16-6-4-3-5-7-16)23(27)14-26(15-23)22(30)17-8-10-18(24)11-9-17/h3-11,19,21,28H,12-15H2,1-2H3/t19-,21-/m1/s1	CN(C)CC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4)CO	C23H26FN3O3	BBLKHOZVBQNCKI-TZIWHRDSSA-N	411.470				lincs	LSM-41080;	;formula	C23H26FN3O3
chebi:29671				Resistomycin		InChI=1S/C22H16O6/c1-7-4-9(23)15-18-13(7)10(24)5-8-14(18)19-16(20(15)27)11(25)6-12(26)17(19)21(28)22(8,2)3/h4-6,23-26H,1-3H3	Cc1cc(O)c2C(=O)c3c(O)cc(O)c4C(=O)C(C)(C)c5cc(O)c1c2c5-c34	Resistomycin	ABLACSIRCKEUOB-UHFFFAOYSA-N	C22H16O6	376.360		chebi:25962		cas	20004-62-0;	;lincs	LSM-5729;	;kegg	C12080;	;formula	C22H16O6
chebi:107660				5,7-dichloro-4-oxo-1H-quinoline-2-carboxylic acid		C10H5Cl2NO3	InChI=1S/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)	C1=C(C=C2C(=C1Cl)C(=O)C=C(N2)C(=O)O)Cl	258.058	BGKFPRIGXAVYNX-UHFFFAOYSA-N				lincs	LSM-19039;	;formula	C10H5Cl2NO3
chebi:117702				N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C29H42N4O5	526.669	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C	FBKKOHUHBUWDTB-XAYSYOTPSA-N	InChI=1S/C29H42N4O5/c1-20-17-33(21(2)19-34)29(36)25-16-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)38-22(3)8-6-7-15-37-27(20)18-32(4)5/h9-14,16,20-22,27,34H,6-8,15,17-19H2,1-5H3,(H,31,35)/t20-,21-,22-,27-/m1/s1		chebi:24995		lincs	LSM-29151;	;formula	C29H42N4O5
chebi:60558				alpha-D-Kdo-4P-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P		3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucose	Kdo4PGlcN2P2	(GlcN)2 (Kdo)1 (P)3	NIQBWIDMQXULAL-ZXBQYLSCSA-N	3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose	[H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO	Kdo4P(2->6)GlcNAc4P(1->6)GlcN1P	InChI=1S/C20H39N2O25P3/c21-9-13(27)11(25)7(42-18(9)47-50(37,38)39)3-40-17-10(22)14(28)16(46-49(34,35)36)8(43-17)4-41-20(19(29)30)1-6(45-48(31,32)33)12(26)15(44-20)5(24)2-23/h5-18,23-28H,1-4,21-22H2,(H,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,20-/m1/s1	800.44330	C20H39N2O25P3				kegg	G12260;	;pmid	11856357;	;formula	C20H39N2O25P3
chebi:62362				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp		alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	C38H65NO30	InChI=1S/C38H65NO30/c1-8-16(46)20(50)25(55)35(59-8)69-32-21(51)17(47)10(3-40)63-38(32)67-30-15(39-9(2)45)34(61-11(4-41)18(30)48)68-31-19(49)12(5-42)62-37(27(31)57)66-29-14(7-44)64-36(26(56)23(29)53)65-28-13(6-43)60-33(58)24(54)22(28)52/h8,10-38,40-44,46-58H,3-7H2,1-2H3,(H,39,45)/t8-,10+,11+,12+,13+,14+,15+,16+,17-,18+,19-,20+,21-,22+,23+,24+,25-,26+,27+,28+,29-,30+,31-,32+,33+,34-,35-,36-,37+,38-/m0/s1	GTDZRNBIPFWIHJ-ZJDBQKCYSA-N	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	1015.91140		chebi:62477		pmid	21149694;	;formula	C38H65NO30
chebi:17691		chebi:7271	chebi:21700	chebi:12499		N-feruloylglycine		251.23530	InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b5-3+	CLGNQAIRBLDHIN-HWKANZROSA-N	{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino}acetic acid	COc1cc(\\C=C\\C(=O)NCC(O)=O)ccc1O	N-Feruloylglycine	N-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]glycine	C12H13NO5		chebi:16180		kegg	C02564;	;formula	C12H13NO5
chebi:118865				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide		InChI=1S/C28H35N3O4/c32-20-26-25(30-27(33)15-18-31-16-5-2-6-17-31)14-13-24(35-26)19-28(34)29-23-11-9-22(10-12-23)21-7-3-1-4-8-21/h1,3-4,7-14,24-26,32H,2,5-6,15-20H2,(H,29,34)(H,30,33)/t24-,25-,26+/m0/s1	UFNCHKMEJBOGRV-KKUQBAQOSA-N	C28H35N3O4	C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	477.596				lincs	LSM-30314;	;formula	C28H35N3O4
chebi:112461				N-(2-aminophenyl)-4-[[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl-methylamino]methyl]benzamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)N=N2)[C@H](C)CO	C30H41N7O4	InChI=1S/C30H41N7O4/c1-21-15-37(22(2)19-38)29(39)9-6-14-36-17-25(33-34-36)20-41-28(21)18-35(3)16-23-10-12-24(13-11-23)30(40)32-27-8-5-4-7-26(27)31/h4-5,7-8,10-13,17,21-22,28,38H,6,9,14-16,18-20,31H2,1-3H3,(H,32,40)/t21-,22-,28+/m1/s1	563.692	UVZKFWVLTKDOOG-XJGOYTCSSA-N		chebi:22702		lincs	LSM-23873;	;formula	C30H41N7O4
chebi:17008		chebi:12483	chebi:7236	chebi:21651		N(2)-acyl-L-glutamine		[C@@H](CCC(N)=O)(NC(=O)*)C(O)=O	C6H9N2O4R	173.147		chebi:21644	chebi:83985		formula	C6H9N2O4R
chebi:50571				3-oxooctadecanoyl-CoA		C39H68N7O18P3S	CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	LGOGWHDPDVAUNY-LFZQUHGESA-N	beta-Ketostearoyl-CoA	3-oxooctadecanoyl-coenzyme A	1047.98088	3-Oxooctadecanoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}	3-oxostearoyl-coenzyme A	3-Ketostearoyl-CoA	InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t28-,32-,33-,34+,38-/m1/s1	beta-ketostearoyl-coenzyme A	3-oxostearoyl-CoA		chebi:15489		kegg	C16216;	;hmdb	HMDB06498;	;pmid	6404652	2692567	3527064	30485	2573353;	;formula	C39H68N7O18P3S;	;metacyc	CPD-10260
chebi:102865				N-[(2R,3R,6S)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]cyclobutanecarboxamide		C17H28N2O4	C1CC(C1)C(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3CC3	InChI=1S/C17H28N2O4/c20-10-15-14(19-17(22)12-2-1-3-12)7-6-13(23-15)8-16(21)18-9-11-4-5-11/h11-15,20H,1-10H2,(H,18,21)(H,19,22)/t13-,14+,15-/m0/s1	MSNHHRRUCLPTHC-ZNMIVQPWSA-N	324.416				lincs	LSM-14211;	;formula	C17H28N2O4
chebi:87035				aryl phenyl ketone fungicide		aryl phenyl ketone fungicides		chebi:76224		
chebi:118758				2-cyclopropyl-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-oxanyl]acetamide		C1C[C@@H]([C@H](O[C@@H]1CC(=O)NCC(F)(F)F)CO)NC(=O)CC2CC2	InChI=1S/C15H23F3N2O4/c16-15(17,18)8-19-13(22)6-10-3-4-11(12(7-21)24-10)20-14(23)5-9-1-2-9/h9-12,21H,1-8H2,(H,19,22)(H,20,23)/t10-,11-,12+/m0/s1	352.350	C15H23F3N2O4	KNGQQLYZZKCBQO-SDDRHHMPSA-N				lincs	LSM-30207;	;formula	C15H23F3N2O4
chebi:110168				(1S,4aS)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid methyl ester		330.462	CC(C)C1=C(C=CC2=C1CCC3[C@@]2(CCC[C@]3(C)C(=O)OC)C)O	VEJJMTHWRMKGKN-SJRAPUSDSA-N	C21H30O3	InChI=1S/C21H30O3/c1-13(2)18-14-7-10-17-20(3,15(14)8-9-16(18)22)11-6-12-21(17,4)19(23)24-5/h8-9,13,17,22H,6-7,10-12H2,1-5H3/t17?,20-,21+/m1/s1				lincs	LSM-21603;	;formula	C21H30O3
chebi:94908				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4,4,4-trifluoro-1-oxobutyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C32H43F3N4O6/c1-21-18-39(22(2)20-40)31(43)26-17-25(37-30(42)24-11-14-36-15-12-24)8-9-27(26)45-23(3)7-5-6-16-44-28(21)19-38(4)29(41)10-13-32(33,34)35/h8-9,11-12,14-15,17,21-23,28,40H,5-7,10,13,16,18-20H2,1-4H3,(H,37,42)/t21-,22+,23-,28-/m1/s1	C32H43F3N4O6	MAHZWSVOOHLGKI-JTNFPWQOSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	636.703		chebi:24995		lincs	LSM-6127;	;formula	C32H43F3N4O6
chebi:104293				1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C21H34N4O4/c1-13(2)23-21(27)24-16-7-8-18-17(9-16)20(26)25(5)11-19(28-6)14(3)10-22-15(4)12-29-18/h7-9,13-15,19,22H,10-12H2,1-6H3,(H2,23,24,27)/t14-,15-,19+/m1/s1	C21H34N4O4	PXLHMJKVTIIEQJ-CLCXKQKWSA-N	406.520		chebi:24995		lincs	LSM-15658;	;formula	C21H34N4O4
chebi:114392				[5-(4-nitrophenyl)-2-furanyl]-(1-piperidinyl)methanone		300.310	PSBGZWFDRJNMOX-UHFFFAOYSA-N	C1CCN(CC1)C(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]	InChI=1S/C16H16N2O4/c19-16(17-10-2-1-3-11-17)15-9-8-14(22-15)12-4-6-13(7-5-12)18(20)21/h4-9H,1-3,10-11H2	C16H16N2O4				lincs	LSM-25852;	;formula	C16H16N2O4
chebi:66626				nigranoic acid		3,4-secocycloarta-4(28),24-(Z)-diene-3,26-dioic acid	InChI=1S/C30H46O4/c1-19(2)22-10-11-24-28(6)14-12-23(20(3)8-7-9-21(4)26(33)34)27(28,5)16-17-30(24)18-29(22,30)15-13-25(31)32/h9,20,22-24H,1,7-8,10-18H2,2-6H3,(H,31,32)(H,33,34)/b21-9-/t20-,22+,23-,24+,27-,28+,29-,30+/m1/s1	C30H46O4	NJFOSFIPGRXARF-BRTULJEKSA-N	[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@H](C(C)=C)[C@@]4(CCC(O)=O)C[C@@]34CC[C@]12C)[C@H](C)CC\\C=C(\\C)C(O)=O	470.68380	(2Z,6R)-6-[(1R,3aS,3bS,6S,6aR,7aS,9aR)-6a-(2-carboxyethyl)-3a,9a-dimethyl-6-(prop-1-en-2-yl)dodecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-1-yl]-2-methylhept-2-enoic acid		chebi:35692		cas	39111-07-4;	;pmid	8778243	16499331	16557460	20860030	14661856	11395273	21232955;	;formula	C30H46O4;	;reaxys	2314904
chebi:101134				LSM-12503		JCKMTOKPWGTWPB-PBASOCQRSA-N	CN1[C@@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)F)[C@H]1[C@H]([C@@H]2CO)C(=O)NC5CCC5	C23H26FN3O3	InChI=1S/C23H26FN3O3/c1-26-19-11-27-18(10-9-16(23(27)30)13-5-7-14(24)8-6-13)21(26)20(17(19)12-28)22(29)25-15-3-2-4-15/h5-10,15,17,19-21,28H,2-4,11-12H2,1H3,(H,25,29)/t17-,19-,20+,21+/m1/s1	411.470				lincs	LSM-12503;	;formula	C23H26FN3O3
chebi:38952				2-tert-butylpyrimidin-5-ol		JARZKOYAUVCWCZ-UHFFFAOYSA-N	2-(1,1-dimethylethyl)-5-pyrimidinol	CC(C)(C)c1ncc(O)cn1	C8H12N2O	InChI=1S/C8H12N2O/c1-8(2,3)7-9-4-6(11)5-10-7/h4-5,11H,1-3H3	152.19376				cas	85929-96-0;	;beilstein	3539073;	;formula	C8H12N2O
chebi:123598				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]propanamide		362.421	C19H26N2O5	XXVQYUMJVNBNLA-ULQDDVLXSA-N	CCC(=O)N[C@H]1C=C[C@H](O[C@H]1CO)CC(=O)NCC2=CC=C(C=C2)OC	InChI=1S/C19H26N2O5/c1-3-18(23)21-16-9-8-15(26-17(16)12-22)10-19(24)20-11-13-4-6-14(25-2)7-5-13/h4-9,15-17,22H,3,10-12H2,1-2H3,(H,20,24)(H,21,23)/t15-,16-,17-/m0/s1		chebi:51683		lincs	LSM-35040;	;formula	C19H26N2O5
chebi:103799				(2S)-2-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C27H33FN2O4S	InChI=1S/C27H33FN2O4S/c1-19-15-30(20(2)18-31)35(32,33)27-12-11-22(8-7-21-5-4-6-24(28)13-21)14-25(27)34-26(19)17-29(3)16-23-9-10-23/h4-6,11-14,19-20,23,26,31H,9-10,15-18H2,1-3H3/t19-,20+,26-/m1/s1	RFKINOJAXDJBJC-BVFVYWQFSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC(=CC=C3)F)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO	500.627				lincs	LSM-15143;	;formula	C27H33FN2O4S
chebi:88738				4-O-Methylgallic acid		3,5-Dihydroxy-4-methoxybenzoic acid	4-Methoxy-3,5-dihydroxybenzoate	UBXDWYFLYYJQFR-UHFFFAOYSA-N	C1=C(C=C(C(=C1O)OC)O)C(=O)O	3,5-Dihydroxy-4-methoxy-benzoate	3,5-Dihydroxy-4-methoxy-benzoic acid	3,5-Dihydroxy-p-anisic acid	184.146	C8H8O5	InChI=1S/C8H8O5/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,9-10H,1H3,(H,11,12)	5-Hydroxyisovanillic acid	3,5-Dihydroxy-4-methoxybenzoate	3,5-dihydroxy-4-methoxybenzoic acid	4-Methoxy-3,5-dihydroxybenzoic acid		chebi:27115		hmdb	HMDB13198;	;pmid	15527792	16870009	19812218	24010549	17027748;	;formula	C8H8O5
chebi:68244				platensimycin B2		InChI=1S/C25H26N2O7/c1-23(16(29)5-8-25-10-12-9-15(20(23)25)34-24(12,2)11-25)7-6-17(30)26-18-14(28)4-3-13-19(18)33-22(32)27-21(13)31/h3-5,8,12,15,20,28H,6-7,9-11H2,1-2H3,(H,26,30)(H,27,31,32)/t12-,15+,20+,23-,24+,25+/m1/s1	QPYJCWMWYJIYBV-YURBTCIXSA-N	[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc4c2oc(=O)[nH]c4=O)[C@]31[H]	C25H26N2O7	3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]-N-(7-hydroxy-2,4-dioxo-3,4-dihydro-2H-1,3-benzoxazin-8-yl)propanamide	466.48310		chebi:29347	chebi:3992	chebi:37407		pmid	21214253;	;formula	C25H26N2O7;	;reaxys	19317593
chebi:64765				sn-glycero-3-phosphoserine(1-)		(2S)-2-ammonio-3-({[(2R)-2,3-dihydroxypropoxy]phosphinato}oxy)propanoate	sn-glycero-3-phosphoserine	[NH3+][C@@H](COP([O-])(=O)OC[C@H](O)CO)C([O-])=O	258.14310	sn-glycero-3-phospho-L-serine	InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/p-1/t4-,5+/m1/s1	(2S)-2-azaniumyl-3-({[(2R)-2,3-dihydroxypropoxy]phosphinato}oxy)propanoate	ZWZWYGMENQVNFU-UHNVWZDZSA-M	C6H13NO8P		chebi:83408	chebi:61931		formula	C6H13NO8P
chebi:130194				N-ethyl-N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide		InChI=1S/C19H23N3O2/c1-2-22(19(24)15-8-10-20-11-9-15)12-16-18(17(13-23)21-16)14-6-4-3-5-7-14/h3-11,16-18,21,23H,2,12-13H2,1H3/t16-,17-,18+/m0/s1	NGOYQTUHARRYEH-OKZBNKHCSA-N	CCN(C[C@H]1[C@H]([C@@H](N1)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3	C19H23N3O2	325.406				lincs	LSM-41743;	;formula	C19H23N3O2
chebi:51395				calix[5]pyrrole		C25H25N5	InChI=1S/C25H25N5/c1-2-17-12-19-5-6-21(28-19)14-23-9-10-25(30-23)15-24-8-7-22(29-24)13-20-4-3-18(27-20)11-16(1)26-17/h1-10,26-30H,11-15H2	MAVTUVNWIBPJKQ-UHFFFAOYSA-N	C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc(Cc6ccc1[nH]6)[nH]5)[nH]4)[nH]3)[nH]2	26,27,28,29,30-pentaazahexacyclo[21.2.1.1(3,6).18,11.1(13,16).1(18,21)]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene	395.49970				formula	C25H25N5
chebi:73638				Phe-Val		FV	IEHDJWSAXBGJIP-RYUDHWBXSA-N	F-V	CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O	C14H20N2O3	L-phenylalanyl-L-valine	264.32020	InChI=1S/C14H20N2O3/c1-9(2)12(14(18)19)16-13(17)11(15)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1	phenylalanylvaline	L-Phe-L-Val		chebi:46761		hmdb	HMDB29008;	;reaxys	2813832;	;formula	C14H20N2O3
chebi:60805				rolicyclidine		FYOWWXMGDATDQY-UHFFFAOYSA-N	C16H23N	roliciclidina	rolicyclidine	1-(1-phenylcyclohexyl)pyrrolidine	229.36050	rolicyclidinum	InChI=1S/C16H23N/c1-3-9-15(10-4-1)16(11-5-2-6-12-16)17-13-7-8-14-17/h1,3-4,9-10H,2,5-8,11-14H2	PCPy	C1CCC(CC1)(N1CCCC1)c1ccccc1		chebi:32876		cas	2201-39-0;	;drugbank	DB01549;	;reaxys	1428458;	;formula	C16H23N
chebi:75644				procyanidin C2		catechin-(4alpha->8)-catechin-(4alpha->8)-catechin	O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4c([C@H]5[C@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	C45H38O18	Procyanidin trimer C2	MOJZMWJRUKIQGL-WNCKYJNFSA-N	866.77240	C-(4,8)-C-(4,8)-C	InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41+,42+,43+/m0/s1	(2R,2'R,2''R,3S,3'S,3''S,4S,4'R)-2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2H,2'H,2''H-4,8':4',8''-terchromene-3,3',3'',5,5',5'',7,7',7''-nonol				wikipedia	Procyanidin_C2;	;agr	IND22046067;	;reaxys	3587024;	;formula	C45H38O18;	;pmid	19052524	17177530	12010001	10631311
chebi:72898				cardiolipin 72:6(2-)		C81H144O17P2	CL 72:6		chebi:62237		pmid	18373617	18454555	16449763	18703489;	;formula	C81H144O17P2
chebi:75957				dTDP-beta-L-4-epi-vancosamine(1-)		InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-1/t9-,10-,11+,12+,13+,14-,17-/m0/s1	HRODALWRJULFHW-FMVYZHRWSA-M	C17H28N3O13P2	dTDP-beta-L-4-epi-vancosamine	544.36400	dTDP-3-amino-2,3,6-trideoxy-3-methyl-beta-L-arabino-hexopyranose	C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O				pmid	15070728;	;formula	C17H28N3O13P2;	;metacyc	CPD-15746
chebi:126269				4-chloro-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		XCDXHIWIDBQVIT-BTHRYZMCSA-N	702.303	InChI=1S/C36H48ClN3O7S/c1-25-21-40(26(2)24-41)36(42)33-20-30(38-48(43,44)32-16-11-29(37)12-17-32)13-18-34(33)47-27(3)8-6-7-19-46-35(25)23-39(4)22-28-9-14-31(45-5)15-10-28/h9-18,20,25-27,35,38,41H,6-8,19,21-24H2,1-5H3/t25-,26+,27-,35+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	C36H48ClN3O7S		chebi:24995		lincs	LSM-37835;	;formula	C36H48ClN3O7S
chebi:120268				3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxanyl]benzamide		DVYXTDYPIFUIBC-NJDAHSKKSA-N	COC1=CC=C(C=C1)CNC(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	InChI=1S/C23H27FN2O5/c1-30-18-7-5-15(6-8-18)13-25-22(28)12-19-9-10-20(21(14-27)31-19)26-23(29)16-3-2-4-17(24)11-16/h2-8,11,19-21,27H,9-10,12-14H2,1H3,(H,25,28)(H,26,29)/t19-,20-,21-/m1/s1	430.470	C23H27FN2O5				lincs	LSM-31711;	;formula	C23H27FN2O5
chebi:130331				(1S)-N-(4-fluorophenyl)-1'-[(2-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)C(=O)C5=CC=CC=C5F)C(=O)NC6=CC=C(C=C6)F)CO	574.619	C32H32F2N4O4	InChI=1S/C32H32F2N4O4/c1-36-26-17-22(42-2)11-12-24(26)28-29(36)27(18-39)38(31(41)35-21-9-7-20(33)8-10-21)19-32(28)13-15-37(16-14-32)30(40)23-5-3-4-6-25(23)34/h3-12,17,27,39H,13-16,18-19H2,1-2H3,(H,35,41)/t27-/m1/s1	PLVQZVARYVUGMH-HHHXNRCGSA-N				lincs	LSM-41880;	;formula	C32H32F2N4O4
chebi:103951				N,N-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)thio]ethanamine		249.334	InChI=1S/C12H15N3OS/c1-15(2)8-9-17-12-14-13-11(16-12)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3	YSGAMTVFIHHPJH-UHFFFAOYSA-N	C12H15N3OS	CN(C)CCSC1=NN=C(O1)C2=CC=CC=C2		chebi:35683		lincs	LSM-15304;	;formula	C12H15N3OS
chebi:131259				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		InChI=1S/C22H25FN2O6S/c1-32(28,29)25-14-6-7-19-16(8-14)17-9-15(30-20(12-26)22(17)31-19)10-21(27)24-11-13-4-2-3-5-18(13)23/h2-8,15,17,20,22,25-26H,9-12H2,1H3,(H,24,27)/t15-,17+,20-,22-/m0/s1	YAXGDUBZOVIXTE-XFSCSUFISA-N	464.509	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=C4F	C22H25FN2O6S		chebi:35358		lincs	LSM-21871;	;formula	C22H25FN2O6S
chebi:61316				(3Z)-hex-3-en-1-yl acetate		InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-	3Z-hexenyl acetate	(3Z)-hex-3-en-1-yl acetate	(Z)-3-hexen-1-yl acetate	C8H14O2	(Z)-hex-3-enyl acetate	CC/C=C\\CCOC(C)=O	NPFVOOAXDOBMCE-PLNGDYQASA-N	(Z)-3-hexenol acetate	(Z)-3-hexenyl acetate	cis-3-hexenyl acetate	142.196	cis-3-hexen-1-yl acetate	cis-3-hexenyl ethanoate		chebi:47622		cas	3681-71-8;	;reaxys	1721854;	;formula	C8H14O2;	;pmid	10099363	17163881
chebi:120619				4-amino-3-[(cyclohexylamino)-oxomethyl]-5-isothiazolecarboxylic acid [1-(cyclohexylamino)-1-oxopropan-2-yl] ester		InChI=1S/C20H30N4O4S/c1-12(18(25)22-13-8-4-2-5-9-13)28-20(27)17-15(21)16(24-29-17)19(26)23-14-10-6-3-7-11-14/h12-14H,2-11,21H2,1H3,(H,22,25)(H,23,26)	JLMSMGISUYQFSP-UHFFFAOYSA-N	C20H30N4O4S	422.543	CC(C(=O)NC1CCCCC1)OC(=O)C2=C(C(=NS2)C(=O)NC3CCCCC3)N				lincs	LSM-32061;	;formula	C20H30N4O4S
chebi:122183				3-acetamidobenzoic acid [2-(4-methylphenyl)-2-oxo-1-phenylethyl] ester		InChI=1S/C24H21NO4/c1-16-11-13-18(14-12-16)22(27)23(19-7-4-3-5-8-19)29-24(28)20-9-6-10-21(15-20)25-17(2)26/h3-15,23H,1-2H3,(H,25,26)	387.429	ZSDOPGCQKBEQLO-UHFFFAOYSA-N	CC1=CC=C(C=C1)C(=O)C(C2=CC=CC=C2)OC(=O)C3=CC(=CC=C3)NC(=O)C	C24H21NO4		chebi:51586		lincs	LSM-33626;	;formula	C24H21NO4
chebi:99435				N-[(4R,7R,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3	497.584	InChI=1S/C27H35N3O6/c1-18-14-30(26(32)20-9-7-6-8-10-20)19(2)16-36-23-12-11-21(28-25(31)17-34-4)13-22(23)27(33)29(3)15-24(18)35-5/h6-13,18-19,24H,14-17H2,1-5H3,(H,28,31)/t18-,19-,24+/m1/s1	JFYAEFCKASRCBE-IECBHUPTSA-N	C27H35N3O6		chebi:24995		lincs	LSM-10814;	;formula	C27H35N3O6
chebi:93717				2-propyl-4-pyridinecarbothioamide		C9H12N2S	CCCC1=NC=CC(=C1)C(=S)N	VRDIULHPQTYCLN-UHFFFAOYSA-N	180.271	InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12)				lincs	LSM-4210;	;formula	C9H12N2S
chebi:112512				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-2-phenylacetamide		C24H35N5O4	InChI=1S/C24H35N5O4/c1-18-13-29(19(2)16-30)23(31)10-7-11-28-14-21(25-26-28)17-33-22(18)15-27(3)24(32)12-20-8-5-4-6-9-20/h4-6,8-9,14,18-19,22,30H,7,10-13,15-17H2,1-3H3/t18-,19-,22+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)CC3=CC=CC=C3)N=N2)[C@H](C)CO	GMDADKPJAYHJFG-KNKQGSTJSA-N	457.567		chebi:24995		lincs	LSM-23922;	;formula	C24H35N5O4
chebi:59056				EDTA methidiumpropylamide		InChI=1S/C33H39N7O7/c1-38-28-16-23(35)6-10-26(28)25-9-5-22(34)15-27(25)33(38)21-3-7-24(8-4-21)36-11-2-12-37-29(41)17-39(18-30(42)43)13-14-40(19-31(44)45)20-32(46)47/h3-10,15-16H,2,11-14,17-20,34H2,1H3,(H6,35,36,37,41,42,43,44,45,46,47)	645.70550	C[n+]1c(-c2ccc(NCCCNC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CC(O)=O)cc2)c2cc(N)ccc2c2ccc(N)cc12	[(carboxymethyl){2-[(carboxymethyl){2-[(3-{[4-(3,8-diamino-5-methylphenanthridinium-6-yl)phenyl]amino}propyl)amino]-2-oxoethyl}amino]ethyl}amino]acetate	PFGGLNMBUNROLG-UHFFFAOYSA-N	C33H39N7O7				formula	C33H39N7O7
chebi:65971				sodium globostellatate C		C33H47NaO7	GMHCRJAKMQQTJB-RLOWDUIGSA-M	sodium (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-(acetyloxy)-3-[(3E,5E,7E)-10-hydroxy-9-methoxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylate	InChI=1S/C33H48O7.Na/c1-20(13-14-26(39-9)30(4,5)38)11-10-12-21(2)28-23(35)19-25-31(6)18-16-27(40-22(3)34)33(8,29(36)37)24(31)15-17-32(25,28)7;/h10-14,24-27,38H,15-19H2,1-9H3,(H,36,37);/q;+1/p-1/b12-10+,14-13+,20-11+,28-21+;/t24-,25+,26?,27-,31+,32+,33-;/m1./s1	[Na+].[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\\C3=C(C)/C=C/C=C(C)/C=C/C(OC)C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O	578.71180				chemspider	10476143;	;pmid	8778241;	;formula	C33H47NaO7
chebi:116056				N-[(5R,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C23H35N3O5	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C)C)OC)C	HCBZRBWAINIAIP-XFQAVAEZSA-N	InChI=1S/C23H35N3O5/c1-7-8-22(28)24-18-9-10-19-20(11-18)31-14-16(3)26(17(4)27)12-15(2)21(30-6)13-25(5)23(19)29/h9-11,15-16,21H,7-8,12-14H2,1-6H3,(H,24,28)/t15-,16+,21+/m1/s1	433.542		chebi:24995		lincs	LSM-27512;	;formula	C23H35N3O5
chebi:214				(3S)-6-Hydroxy-3-isopropenyl-heptanoate		186.249	InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/t8?,9-/m0/s1	(3S)-6-Hydroxy-3-isopropenyl-heptanoate	C10H17O3	NQYDFAGFKCSWGI-GKAPJAKFSA-N	6-Hydroxy-3-isopropenylheptanoate	CC(O)CC[C@@H](CC(O)=O)C(C)=C				kegg	C11417;	;formula	C10H17O3
chebi:15643		chebi:255	chebi:10927	chebi:18605		(6R)-6-(L-erythro-1,2-dihydroxypropyl)-7,8-dihydro-6H-pterin		C9H13N5O3	InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4-,6-/m1/s1	ZHQJVZLJDXWFFX-ZMIZWQJLSA-N	(6R)-6-(L-erythro-1,2-dihydroxypropyl)-7,8-dihydro-6H-pterin	(6R)-6-(L-erythro-1,2-Dihydroxypropyl)-7,8-dihydro-6H-pterin	[H][C@@]1(CNC2=NC(N)=NC(=O)C2=N1)[C@H](O)[C@@H](C)O	239.23120	(6R)-2-amino-6-(L-erythro-1,2-dihydroxypropyl)-7,8-dihydropteridin-4(6H)-one				kegg	C06487;	;formula	C9H13N5O3
chebi:83480				chloridazone-methyl-desphenyl		XNSGCNYTNLWRKM-UHFFFAOYSA-N	Cn1ncc(N)c(Cl)c1=O	159.57400	C5H6ClN3O	5-amino-4-chloro-2-methylpyridazin-3(2H)-one	InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3		chebi:50471		reaxys	510721;	;formula	C5H6ClN3O
chebi:127593				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-chlorophenyl)methyl]acetamide		C26H30ClF3N2O4	InChI=1S/C26H30ClF3N2O4/c27-20-6-4-17(5-7-20)12-31-25(34)11-22-8-9-23-24(36-22)16-35-15-21(33)14-32(23)13-18-2-1-3-19(10-18)26(28,29)30/h1-7,10,21-24,33H,8-9,11-16H2,(H,31,34)/t21-,22-,23-,24+/m1/s1	526.977	C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC(=CC=C3)C(F)(F)F)O)O[C@H]1CC(=O)NCC4=CC=C(C=C4)Cl	MKZVTDJRJDFKFH-YCAMKHIRSA-N				lincs	LSM-39150;	;formula	C26H30ClF3N2O4
chebi:89308				Gamma-Aminobutyryl-lysine		gamma-Aminobutyryl-lysine	Nalpha-(gamma-Aminobutyryl)lysine	Nalpha-(gamma-Aminobutyryl)-L-lysine	L-N2-(4-aminobutyryl)-Lysine	Na-(g-Aminobutyryl)lysine	C10H21N3O3	Na-(gamma-Aminobutyryl)lysine	Na-(g-Aminobutyryl)-L-lysine	C(=O)(C(NC(CCCN)=O)CCCCN)O	OCBQYJFUZHJRIU-UHFFFAOYSA-N	231.292	6-amino-2-(4-aminobutanamido)hexanoic acid	g-Aminobutyryl-lysine	Na-(gamma-Aminobutyryl)-L-lysine	N2-(4-aminobutyryl)-Lysine	Nalpha-(g-Aminobutyryl)lysine	Nalpha-(g-Aminobutyryl)-L-lysine	InChI=1S/C10H21N3O3/c11-6-2-1-4-8(10(15)16)13-9(14)5-3-7-12/h8H,1-7,11-12H2,(H,13,14)(H,15,16)		chebi:16670		cas	22468-02-6;	;hmdb	HMDB01959;	;pmid	5559257	5031796;	;formula	C10H21N3O3
chebi:114810				3-[(2-ethyl-1-oxobutyl)amino]-N-(2-furanylmethyl)benzamide		CCC(CC)C(=O)NC1=CC=CC(=C1)C(=O)NCC2=CC=CO2	InChI=1S/C18H22N2O3/c1-3-13(4-2)18(22)20-15-8-5-7-14(11-15)17(21)19-12-16-9-6-10-23-16/h5-11,13H,3-4,12H2,1-2H3,(H,19,21)(H,20,22)	BPKBIZIKUJPWKX-UHFFFAOYSA-N	314.380	C18H22N2O3		chebi:48470		lincs	LSM-26272;	;formula	C18H22N2O3
chebi:65696				curtisian A		3',5',6'-tris(acetyloxy)-4,4''-dihydroxy-1,1':4',1''-terphenyl-2'-yl benzoate	QDZWMWAQPMOEEQ-UHFFFAOYSA-N	C31H24O10	InChI=1S/C31H24O10/c1-17(32)38-27-25(20-9-13-23(35)14-10-20)29(40-19(3)34)30(41-31(37)22-7-5-4-6-8-22)26(28(27)39-18(2)33)21-11-15-24(36)16-12-21/h4-16,35-36H,1-3H3	556.51630	CC(=O)Oc1c(OC(C)=O)c(-c2ccc(O)cc2)c(OC(=O)c2ccccc2)c(OC(C)=O)c1-c1ccc(O)cc1		chebi:47622	chebi:36054		reaxys	8597816;	;formula	C31H24O10;	;pmid	10805570
chebi:92442				2-(4-fluorophenyl)-6-methoxy-1,3-benzothiazole		COC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)F	259.300	C14H10FNOS	InChI=1S/C14H10FNOS/c1-17-11-6-7-12-13(8-11)18-14(16-12)9-2-4-10(15)5-3-9/h2-8H,1H3	FFMONRZWRJLZNE-UHFFFAOYSA-N				lincs	LSM-2547;	;formula	C14H10FNOS
chebi:27972		chebi:19550	chebi:1074		2-deoxy-D-gluc-5-ulosonic acid		C6H10O6	OCC(=O)[C@@H](O)[C@H](O)CC(O)=O	2-deoxy-5-keto-D-gluconic acid	178.14000	DKH	UCYNJPYWOSFBAT-CVYQJGLWSA-N	5-dehydro-2-deoxy-D-gluconic acid	InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/t3-,6+/m1/s1	2-Deoxy-5-keto-D-gluconic acid	2-deoxy-D-threo-hex-5-ulosonic acid		chebi:24963		kegg	C06892;	;formula	C6H10O6
chebi:58276				4-hydroxy-4-methyl-2-oxoglutarate(2-)		YRWAMSXHYBBHFL-UHFFFAOYSA-L	InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/p-2	4-hydroxy-4-methyl-2-oxoglutarate	174.10820	C6H6O6	2-hydroxy-2-methyl-4-oxopentanedioate	4-hydroxy-4-methyl-2-oxoglutarate dianion	CC(O)(CC(=O)C([O-])=O)C([O-])=O		chebi:28965	chebi:35903		reaxys	5012538;	;formula	C6H6O6
chebi:32763				L-tyrosinyl radical cation		MULVJZGDDYHMNG-QMMMGPOBSA-N	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/q+1/t8-/m0/s1	N[C@@H](Cc1ccc([OH+])cc1)C(O)=O	{4-[(2S)-2-amino-2-carboxyethyl]phenyl}oxidaniumyl	L-tyrosine radical cation	L-tyrosine(.1+)	L-tyrosine cation radical	181.18858	C9H11NO3		chebi:32787		beilstein	8993814;	;formula	C9H11NO3
chebi:120328				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide		OVKJLPKMZNQLNH-ZNZIZOMTSA-N	InChI=1S/C28H37N3O4/c32-20-26-25(30-27(33)15-18-31-16-5-2-6-17-31)14-13-24(35-26)19-28(34)29-23-11-9-22(10-12-23)21-7-3-1-4-8-21/h1,3-4,7-12,24-26,32H,2,5-6,13-20H2,(H,29,34)(H,30,33)/t24-,25+,26+/m1/s1	479.612	C1CCN(CC1)CCC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	C28H37N3O4				lincs	LSM-31771;	;formula	C28H37N3O4
chebi:78572				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(4-)		C89H143N6O55R	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine(4-)	ganglioside GQ1b alpha(4-)		chebi:88059	chebi:79346		formula	C89H143N6O55R
chebi:79972				S-2-(Indol-3-yl)acetyl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)Cc1c[nH]c2ccccc12	InChI=1S/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/t20-,24-,25-,26?,30-/m1/s1	C31H43N8O17P3S	WXOGUAPLOCTRFO-BOJFXZHGSA-N	924.70300				kegg	C15489;	;formula	C31H43N8O17P3S
chebi:102113				1-(3,5-dimethyl-4-isoxazolyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	InChI=1S/C26H36F3N5O5/c1-15-12-34(10-9-26(27,28)29)16(2)14-38-21-8-7-19(11-20(21)24(35)33(5)13-22(15)37-6)30-25(36)31-23-17(3)32-39-18(23)4/h7-8,11,15-16,22H,9-10,12-14H2,1-6H3,(H2,30,31,36)/t15-,16-,22-/m1/s1	555.591	PCJFVZCPKBPEAR-XCGNWRKASA-N	C26H36F3N5O5		chebi:24995		lincs	LSM-13473;	;formula	C26H36F3N5O5
chebi:124824				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3-oxanyl]-4-oxanecarboxamide		BGYIYMFDHNUKRK-BFHYXJOUSA-N	C1C[C@H]([C@H](O[C@@H]1CC(=O)NC2=NC=CS2)CO)NC(=O)C3CCOCC3	383.464	C17H25N3O5S	InChI=1S/C17H25N3O5S/c21-10-14-13(19-16(23)11-3-6-24-7-4-11)2-1-12(25-14)9-15(22)20-17-18-5-8-26-17/h5,8,11-14,21H,1-4,6-7,9-10H2,(H,19,23)(H,18,20,22)/t12-,13+,14+/m0/s1				lincs	LSM-36266;	;formula	C17H25N3O5S
chebi:125625				3-chloro-1-(2,5-dimethoxyphenyl)-4-(1-piperidinyl)pyrrole-2,5-dione		C17H19ClN2O4	COC1=CC(=C(C=C1)OC)N2C(=O)C(=C(C2=O)Cl)N3CCCCC3	350.797	GTVMVQFZEJEDKO-UHFFFAOYSA-N	InChI=1S/C17H19ClN2O4/c1-23-11-6-7-13(24-2)12(10-11)20-16(21)14(18)15(17(20)22)19-8-4-3-5-9-19/h6-7,10H,3-5,8-9H2,1-2H3		chebi:23763		lincs	LSM-37179;	;formula	C17H19ClN2O4
chebi:67347		chebi:8250		(+)-pisatin		Pisatin	(6aR,12aR)-3-methoxy-6H-[1.3]-dioxolo[5,6][1]benzofuro[3,2-c]chromen-6a(12aH)-ol	(+)-pisatin	314.28950	(6aR,cis)-6a-hydroxy-3-methoxy-8,9-methylenedioxy peterocarpan	[H][C@]12Oc3cc4OCOc4cc3[C@@]1(O)COc1cc(OC)ccc21	LZMRDTLRSDRUSU-SJORKVTESA-N	6a-hydroxy-3-methoxy-8,9-methylenedioxypterocarpan	InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1	(6aR,cis)-3-methoxy-6H-(1,3)dioxolo(3,2-c)(1)benzopyran-6a(12aH)-ol	C17H14O6		chebi:35618	chebi:26377	chebi:26878		kegg	C10516;	;hmdb	HMDB33732;	;formula	C17H14O6;	;lipid_maps_instance	LMPK12070126;	;cas	469-01-2;	;reaxys	5856502;	;pmid	21510635	17707445	13734533;	;knapsack	C00000651;	;metacyc	CPD-3944
chebi:31470				Dexamethasone 17-propionate		C25H33FO6	Dexamethasone 17-propionate	Dexamethasone propionate				cas	15423-89-9;	;kegg	D01632;	;formula	C25H33FO6
chebi:128937				LSM-40489		CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CCC(F)(F)F	382.464	UEHQGHXOOPUZGH-ZCNNSNEGSA-N	InChI=1S/C21H29F3N2O/c1-2-5-16-6-8-17(9-7-16)20-18-14-25(13-10-21(22,23)24)11-3-4-12-26(18)19(20)15-27/h2,5-9,18-20,27H,3-4,10-15H2,1H3/t18-,19+,20-/m0/s1	C21H29F3N2O				lincs	LSM-40489;	;formula	C21H29F3N2O
chebi:58513				precorrin-6X(8-)		InChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-8/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1	886.85320	C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(/C=C4\\N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=N3	SOHWQLUTRKYCGZ-YTMGQXKNSA-F	C44H46N4O16	3,3',3'',3'''-[(1R,2S,3S,7S,11S,17R)-2,7,12,18-tetrakis(carboxylatomethyl)-1,2,7,11,17-pentamethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoate		chebi:59140		formula	C44H46N4O16
chebi:110548				N-[(5R,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C26H33N3O5/c1-17-14-29(19(3)30)18(2)16-34-23-13-21(27-25(31)20-9-7-6-8-10-20)11-12-22(23)26(32)28(4)15-24(17)33-5/h6-13,17-18,24H,14-16H2,1-5H3,(H,27,31)/t17-,18-,24-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	467.558	C26H33N3O5	MYTMXMAZMZDXSF-XFAGBWLFSA-N		chebi:24995		lincs	LSM-21995;	;formula	C26H33N3O5
chebi:30550				germanium(4+)		InChI=1S/Ge/q+4	germanium(4+)	Ge(4+)	Ge	germanium(4+) ion	CULSIAXQVSZNSV-UHFFFAOYSA-N	[Ge+4]	72.61000	germanium(IV) cation				gmelin	7607;	;formula	Ge
chebi:120001				LSM-31444		C21H18N2O4	InChI=1S/C21H18N2O4/c24-17(12-11-15-7-3-1-4-8-15)18-19(25)22-21(27)23(20(18)26)14-13-16-9-5-2-6-10-16/h1-12,18H,13-14H2,(H,22,25,27)	C1=CC=C(C=C1)CCN2C(=O)C(C(=O)NC2=O)C(=O)C=CC3=CC=CC=C3	362.379	AWFNTRWBUVOYPF-UHFFFAOYSA-N				lincs	LSM-31444;	;formula	C21H18N2O4
chebi:100692				N-[(5R,6R,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzenesulfonamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=C4F	C31H38FN3O6S	599.716	WUHLCXCEWBJVDE-WOGZVKCMSA-N	InChI=1S/C31H38FN3O6S/c1-21-17-35(18-23-9-6-7-12-28(23)32)22(2)20-41-29-15-24(13-14-27(29)31(36)34(3)19-30(21)40-5)33-42(37,38)26-11-8-10-25(16-26)39-4/h6-16,21-22,30,33H,17-20H2,1-5H3/t21-,22-,30+/m1/s1		chebi:24995		lincs	LSM-12066;	;formula	C31H38FN3O6S
chebi:99507				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		InChI=1S/C20H28N2O6/c1-3-6-21-18(24)9-13-8-15-14-7-12(22-19(25)11-26-2)4-5-16(14)28-20(15)17(10-23)27-13/h4-5,7,13,15,17,20,23H,3,6,8-11H2,1-2H3,(H,21,24)(H,22,25)/t13-,15+,17-,20-/m0/s1	392.447	C20H28N2O6	CCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)COC	ZWJVDCAUIXXXGX-IDVHHABFSA-N				lincs	LSM-10886;	;formula	C20H28N2O6
chebi:82970				dihydromonacolin L acid		324.45500	(3R,5R)-7-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid	InChI=1S/C19H32O4/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-15(20)10-16(21)11-19(22)23/h4-5,12-18,20-21H,3,6-11H2,1-2H3,(H,22,23)/t12-,13+,14+,15-,16-,17+,18+/m1/s1	NYKUCCPVLWRDEZ-VCWNUMGPSA-N	C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O	C19H32O4		chebi:35972		pmid	23653178	21495633	2276977;	;formula	C19H32O4;	;reaxys	23775017
chebi:39399				(1R)-tetramethrin		C19H25NO4	(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3/t14?,15-/m0/s1	tetramethrin [(1R)- isomers]	331.40614	CXBMCYHAMVGWJQ-LOACHALJSA-N	CC(C)=CC1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C		chebi:39397		beilstein	1547172;	;formula	C19H25NO4
chebi:31436				Crinamidine		C17H19NO5	Crinamidine	317.337	COc1c2OCOc2cc2c1CN1CC[C@]22[C@H]3O[C@H]3[C@H](O)C[C@@H]12	HHEOZJCKMANJQV-CUQLUGJVSA-N	InChI=1S/C17H19NO5/c1-20-13-8-6-18-3-2-17(9(8)4-11-15(13)22-7-21-11)12(18)5-10(19)14-16(17)23-14/h4,10,12,14,16,19H,2-3,5-7H2,1H3/t10-,12-,14+,16+,17+/m1/s1				kegg	C12168;	;knapsack	C00024382;	;formula	C17H19NO5
chebi:42566		chebi:32407	chebi:42561		3,5-difluorobenzenesulfonamide		3,5-difluorobenzenesulfonamide	C6H5F2NO2S	NS(=O)(=O)c1cc(F)cc(F)c1	3,5-DIFLUOROBENZENESULFONAMIDE	MKQPOVUFDWKPNO-UHFFFAOYSA-N	InChI=1S/C6H5F2NO2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H,(H2,9,10,11)	193.17225		chebi:35358		beilstein	5333160;	;drugbank	DB02087;	;pdbechem	FBU;	;formula	C6H5F2NO2S	193.17225
chebi:57360				pimeloyl-CoA(5-)		3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxylatohexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	S-(7-hydroxy-7-oxoheptanoyl)-CoA(5-)	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC([O-])=O	C28H41N7O19P3S	pimelyl-CoA(5-)	pimeloyl-CoA	InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t16-,21-,22-,23+,27-/m1/s1	pimeloyl-CoA pentaanion	pimeloyl-coenzyme A(5-)	LYCRXMTYUZDUGA-UYRKPTJQSA-I	904.64700				formula	C28H41N7O19P3S
chebi:6177				L-Arabino-1,5-lactone		L-arabino-1,5-Lactone	O[C@H]1COC(=O)[C@H](O)[C@H]1O	InChI=1S/C5H8O5/c6-2-1-10-5(9)4(8)3(2)7/h2-4,6-8H,1H2/t2-,3-,4+/m0/s1	148.114	C5H8O5	XXBSUZSONOQQGK-YVZJFKFKSA-N		chebi:18946		kegg	C05405;	;formula	C5H8O5
chebi:51932				cascade blue		478.69092	CCNc1cc(cc2ccccc12)C(c1ccc(cc1)N(CC)CC)=C1C=CC(C=C1)=[N+](CC)CC	N-(4-{[4-(diethylamino)phenyl][4-(ethylamino)-2-naphthyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-ethylethanaminium	CZPLANDPABRVHX-UHFFFAOYSA-N	C33H40N3	CI Pigment Blue 1	InChI=1S/C33H40N3/c1-6-34-32-24-28(23-27-13-11-12-14-31(27)32)33(25-15-19-29(20-16-25)35(7-2)8-3)26-17-21-30(22-18-26)36(9-4)10-5/h11-24,34H,6-10H2,1-5H3/q+1				cas	1325-87-7;	;formula	C33H40N3
chebi:97228				LSM-8607		InChI=1S/C26H35N5O4/c1-29(2)11-5-10-27-25(33)23-20(14-32)22-13-31-21(24(23)30(22)12-18-15-35-16-28-18)9-8-19(26(31)34)17-6-3-4-7-17/h6,8-9,15-16,20,22-24,32H,3-5,7,10-14H2,1-2H3,(H,27,33)/t20-,22-,23+,24+/m1/s1	CN(C)CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CCCC4)[C@@H]1N2CC5=COC=N5)CO	C26H35N5O4	GJSDPDSQBZFABN-AZOUXBGGSA-N	481.588		chebi:46770		lincs	LSM-8607;	;formula	C26H35N5O4
chebi:113620				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide		InChI=1S/C30H43N3O6S/c1-21-17-33(22(2)20-34)30(35)26-11-8-12-27(31-40(36,37)25-15-13-24(38-4)14-16-25)29(26)39-28(21)19-32(3)18-23-9-6-5-7-10-23/h8,11-16,21-23,28,31,34H,5-7,9-10,17-20H2,1-4H3/t21-,22-,28+/m0/s1	573.746	VVRSDBHKTRDHNY-RXYILKCJSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	C30H43N3O6S		chebi:35358		lincs	LSM-25052;	;formula	C30H43N3O6S
chebi:1556				3-Hydroxystachydrine		InChI=1S/C7H13NO3/c1-8(2)4-3-5(9)6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5?,6-/m0/s1	C7H13NO3	C[N+]1(C)CCC(O)[C@H]1C([O-])=O	DJMIFDZBCUUQJN-GDVGLLTNSA-N	159.183	3-Hydroxystachydrine				cas	51795-35-8;	;kegg	C10151;	;knapsack	C00002045;	;formula	C7H13NO3
chebi:117468				2-[(1R,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C22H31N3O5/c1-25(2)11-21(28)24-14-5-6-18-16(7-14)17-8-15(29-19(12-26)22(17)30-18)9-20(27)23-10-13-3-4-13/h5-7,13,15,17,19,22,26H,3-4,8-12H2,1-2H3,(H,23,27)(H,24,28)/t15-,17+,19+,22-/m0/s1	417.499	C22H31N3O5	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4CC4	POXOUGQYINQDTJ-YZYYZOEUSA-N		chebi:22475		lincs	LSM-28917;	;formula	C22H31N3O5
chebi:109457				N-[5-[2-(5-chloro-2-methoxyanilino)-4-thiazolyl]-4-methyl-2-thiazolyl]hexanamide		BQNJPPDEVRRACC-UHFFFAOYSA-N	InChI=1S/C20H23ClN4O2S2/c1-4-5-6-7-17(26)25-20-22-12(2)18(29-20)15-11-28-19(24-15)23-14-10-13(21)8-9-16(14)27-3/h8-11H,4-7H2,1-3H3,(H,23,24)(H,22,25,26)	451.008	C20H23ClN4O2S2	CCCCCC(=O)NC1=NC(=C(S1)C2=CSC(=N2)NC3=C(C=CC(=C3)Cl)OC)C		chebi:51683		lincs	LSM-20854;	;formula	C20H23ClN4O2S2
chebi:90101				methyl glutamate		4-amino-5-methoxy-5-oxopentanoic acid	C(N)(C(=O)OC)CCC(=O)O	Glu-OMe	C6H11NO4	SEWIYICDCVPBEW-UHFFFAOYSA-N	161.156	methyl alpha-glutamate	InChI=1S/C6H11NO4/c1-11-6(10)4(7)2-3-5(8)9/h4H,2-3,7H2,1H3,(H,8,9)		chebi:46874		formula	C6H11NO4
chebi:81144				Isocolumbin		358.38510	C[C@]12C[C@@H](OC(=O)[C@@H]1CC[C@@]1(C)[C@@H]2[C@H]2OC(=O)[C@]1(O)C=C2)c1ccoc1	InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13-,14+,15+,18-,19-,20+/m0/s1	AALLCALQGXXWNA-VBFYFJBNSA-N	C20H22O6				kegg	C17508;	;formula	C20H22O6
chebi:34112		chebi:89906		1-hexadecyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phosphocholine		1-hexadecyl-2-oleoyl-sn-glycero-3-phosphocholine	PC(O-16:0/18:1(9Z))	1-hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	C42H84NO7P	InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,41H,6-19,21,23-40H2,1-5H3/b22-20-/t41-/m1/s1	1-palmityl-2-oleoyl-GPC	SIEDNCDNGMIKST-IYEJTHTFSA-N	PC(O-16:0/18:1)	1-Palmityl-2-palmitoleoyl-sn-glycero-3-phosphocholine	1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	1-palmityl-2-oleoyl-GPC (O-16:0/18:1)	1-palmityl-2-oleoyl-sn-glycero-3-phosphocholine	[C@@H](COCCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(CCCCCCC/C=C\\CCCCCCCC)=O	(2R)-3-(hexadecyloxy)-2-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	746.094	GPC(O-16:0/18:1)	PC(O-32:1)		chebi:36702	chebi:67076		kegg	C13894;	;hmdb	HMDB13404;	;formula	C42H84NO7P;	;lipid_maps_instance	LMGP01020003;	;pmid	24023812;	;reaxys	9539602
chebi:65494				bidenlignaside A		COc1cc(ccc1O)C(=O)CC(O)c1cc(\\C=C\\CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	SWUYIHFWXBMJBL-FZIOHWLZSA-N	3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[5E-(3-hydroxypropenyl)-3-methoxy-2-O-(beta-D-glucosyl)phenyl] propan-1-one	C26H32O12	InChI=1S/C26H32O12/c1-35-19-10-14(5-6-16(19)29)17(30)11-18(31)15-8-13(4-3-7-27)9-20(36-2)25(15)38-26-24(34)23(33)22(32)21(12-28)37-26/h3-6,8-10,18,21-24,26-29,31-34H,7,11-12H2,1-2H3/b4-3+/t18?,21-,22-,23+,24-,26+/m1/s1	536.52510	2-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-oxopropyl]-4-[(1E)-3-hydroxyprop-1-en-1-yl]-6-methoxyphenyl beta-D-glucopyranoside		chebi:15734	chebi:35618	chebi:35681	chebi:55380	chebi:76224	chebi:22798		reaxys	10505609;	;formula	C26H32O12;	;pmid	16880667
chebi:29633				Mycosubtilin		NC(=O)CC[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CC([*])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C1=O	Mycosubtilin	C37H51N12O14R				cas	1392-60-5;	;kegg	C12030;	;formula	C37H51N12O14R
chebi:94715				sulfuric acid [(8R,9R,13S,14R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ester		C[C@]12CC[C@@H]3[C@H]([C@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O	JKKFKPJIXZFSSB-LHHMISFZSA-N	InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15+,16+,18-/m0/s1	C18H22O5S	350.431		chebi:16158		lincs	LSM-5780;	;formula	C18H22O5S
chebi:58246				sulfonatoacetaldehyde		sulfonatoacetaldehyde anion	2-oxoethanesulfonate	JTJIXCMSHWPJJE-UHFFFAOYSA-M	[H]C(=O)CS([O-])(=O)=O	2-oxoethane-1-sulfonate	sulfoacetaldehyde	C2H3O4S	sulfonatoacetaldehyde(1-)	InChI=1S/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)/p-1	123.10800		chebi:33554		formula	C2H3O4S
chebi:116634				N-[[5-(2-chlorophenyl)-2-furanyl]methylideneamino]benzenesulfonamide		InChI=1S/C17H13ClN2O3S/c18-16-9-5-4-8-15(16)17-11-10-13(23-17)12-19-20-24(21,22)14-6-2-1-3-7-14/h1-12,20H	C17H13ClN2O3S	360.816	C1=CC=C(C=C1)S(=O)(=O)NN=CC2=CC=C(O2)C3=CC=CC=C3Cl	NMHUJRNAZBKVGE-UHFFFAOYSA-N		chebi:35358		lincs	LSM-28089;	;formula	C17H13ClN2O3S
chebi:130874				(6R,7S,8S)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C26H25N3O3/c1-17-4-2-3-5-21(17)18-6-8-19(9-7-18)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)20-10-12-27-13-11-20/h2-13,22-23,25,30H,14-16H2,1H3/t22-,23+,25-/m0/s1	C26H25N3O3	LURUAEVVSCDZBN-ARNLJNQMSA-N	427.496	CC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=NC=C5				lincs	LSM-42423;	;formula	C26H25N3O3
chebi:57381				itaconyl-CoA(5-)		874.57800	NFVGYLGSSJPRKW-CITAKDKDSA-I	InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t14-,18-,19-,20+,24-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxybut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C([O-])=O	itaconyl-CoA	C26H35N7O19P3S				formula	C26H35N7O19P3S
chebi:89036				DG(20:2(11Z,14Z)/18:1(9Z)/0:0)		1-Eicosadienoyl-2-oleoyl-sn-glycerol	DG(38:3)	Diglyceride	Diacylglycerol	InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21,39,42H,3-10,12,14-16,20,22-38H2,1-2H3/b13-11-,19-17-,21-18-/t39-/m0/s1	DAG(20:2w6/18:1w9)	DAG(20:2/18:1)	647.025	C41H74O5	DAG(20:2n6/18:1n9)	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])O	DG(20:2/18:1)	DG(20:2n6/18:1n9)	Diacylglycerol(20:2/18:1)	DG(20:2w6/18:1w9)	Diacylglycerol(20:2n6/18:1n9)	(2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate	Diacylglycerol(38:3)	DAG(38:3)	FELHZPRYWOUNBS-SMJOZILHSA-N	Diacylglycerol(20:2w6/18:1w9)		chebi:18035		hmdb	HMDB07421;	;pmid	20671299;	;formula	C41H74O5
chebi:95260				1-[[(2R,3R)-10-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		AKXQIFDVEVWSHU-OJLQRUNKSA-N	C30H35F3N6O6	InChI=1S/C30H35F3N6O6/c1-16-13-39(17(2)15-40)27(41)22-7-6-8-23(35-28(42)36-25-18(3)37-45-19(25)4)26(22)44-24(16)14-38(5)29(43)34-21-11-9-20(10-12-21)30(31,32)33/h6-12,16-17,24,40H,13-15H2,1-5H3,(H,34,43)(H2,35,36,42)/t16-,17-,24+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	632.632				lincs	LSM-6587;	;formula	C30H35F3N6O6
chebi:117055				6-methyl-3-[[[1-(phenylmethyl)-5-tetrazolyl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one		456.565	C25H24N6OS	CC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=CS3)CC4=NN=NN4CC5=CC=CC=C5	InChI=1S/C25H24N6OS/c1-18-9-10-23-20(12-18)13-21(25(32)26-23)15-30(16-22-8-5-11-33-22)17-24-27-28-29-31(24)14-19-6-3-2-4-7-19/h2-13H,14-17H2,1H3,(H,26,32)	IRVJESCRLBTULW-UHFFFAOYSA-N				lincs	LSM-28502;	;formula	C25H24N6OS
chebi:44798				2-oxo-1,2,3,6-tetrahydropyrimidine-4,6-dicarboxylic acid		C6H6N2O5	[H]OC(=O)C1=C([H])[C@@]([H])(N([H])C(=O)N1[H])C(=O)O[H]	186.12232	(4R)-2-oxo-1,2,3,4-tetrahydropyrimidine-4,6-dicarboxylic acid	WVCOMWPLPGATRR-UWTATZPHSA-N	InChI=1S/C6H6N2O5/c9-4(10)2-1-3(5(11)12)8-6(13)7-2/h1-2H,(H,9,10)(H,11,12)(H2,7,8,13)/t2-/m1/s1	2-OXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4,6-DICARBOXYLIC ACID		chebi:48468		pdbechem	OTD;	;formula	C6H6N2O5
chebi:110629				1-(2-fluorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33FN4O4	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C	ZXTSYIHAQFFGAZ-SAHWJRBASA-N	InChI=1S/C25H33FN4O4/c1-16-13-29(3)17(2)15-34-22-12-18(27-25(32)28-21-9-7-6-8-20(21)26)10-11-19(22)24(31)30(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17+,23-/m1/s1	472.553		chebi:24995		lincs	LSM-22074;	;formula	C25H33FN4O4
chebi:72583		chebi:10031		WR-1065		WR 1065	YHPLKWQJMAYFCN-UHFFFAOYSA-N	C5H14N2S	InChI=1S/C5H14N2S/c6-2-1-3-7-4-5-8/h7-8H,1-6H2	2-[(3-aminopropyl)amino]ethanethiol	NCCCNCCS	134.24300		chebi:47908		kegg	C07651;	;formula	C5H14N2S;	;cas	31098-42-7;	;patent	WO2007123868;	;pmid	14716750	6480445	18206143	2982751	15557777	1908337	10755379	1968940	19016138	2988568	7513807	10825757	10190490	3340731	1311732	8434118	20095849	8012934;	;reaxys	2069586
chebi:112464				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		InChI=1S/C22H32N6O4/c1-16-12-27(17(2)14-29)21(30)5-4-10-28-19(11-24-25-28)15-32-20(16)13-26(3)22(31)18-6-8-23-9-7-18/h6-9,11,16-17,20,29H,4-5,10,12-15H2,1-3H3/t16-,17+,20+/m1/s1	444.528	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=NC=C3)[C@@H](C)CO	C22H32N6O4	IGJDKOMBBXSAPT-UWVAXJGDSA-N		chebi:24995		lincs	LSM-23876;	;formula	C22H32N6O4
chebi:102337				N-[(2S,3S)-4-[benzenesulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-2-fluoro-N-methylbenzamide		CZAUCXDPQANXEN-NJNPRVFISA-N	466.568	C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@@H](CN(C)C(=O)C2=CC=CC=C2F)OC	InChI=1S/C23H31FN2O5S/c1-17(14-26(18(2)16-27)32(29,30)19-10-6-5-7-11-19)22(31-4)15-25(3)23(28)20-12-8-9-13-21(20)24/h5-13,17-18,22,27H,14-16H2,1-4H3/t17-,18+,22+/m0/s1	C23H31FN2O5S		chebi:35358		lincs	LSM-13689;	;formula	C23H31FN2O5S
chebi:79301				glas#10		C[C@H](CCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	466.51980	FIYJWCMYTJADRF-WCKPANRMSA-N	InChI=1S/C21H38O11/c1-11(29-20-14(24)9-13(23)12(2)30-20)7-5-3-4-6-8-16(25)32-21-19(28)18(27)17(26)15(10-22)31-21/h11-15,17-24,26-28H,3-10H2,1-2H3/t11-,12+,13-,14-,15-,17-,18+,19-,20-,21+/m1/s1	beta-D-glucos-1''-yl-8R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-nonaoate	C21H38O11	1-O-{(8R)-8-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]nonanoyl}-beta-D-glucopyranose		chebi:79198		smid	glas%2310;	;cas	1355681-37-6;	;reaxys	22233504;	;formula	C21H38O11;	;pmid	22239548
chebi:91944				6-[2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]-4-hexenoic acid		InChI=1S/C22H23ClO5/c23-18-11-6-4-9-16(18)22-27-14-15(8-2-1-3-13-20(25)26)21(28-22)17-10-5-7-12-19(17)24/h1-2,4-7,9-12,15,21-22,24H,3,8,13-14H2,(H,25,26)	C22H23ClO5	WHUIENZXNGAHQI-UHFFFAOYSA-N	C1C(C(OC(O1)C2=CC=CC=C2Cl)C3=CC=CC=C3O)CC=CCCC(=O)O	402.869		chebi:59554		lincs	LSM-1887;	;formula	C22H23ClO5
chebi:74881				Tyr-Gln		Tyrosyl-Glutamine	tyrosylglutamine	L-Tyr-L-Gln	InChI=1S/C14H19N3O5/c15-10(7-8-1-3-9(18)4-2-8)13(20)17-11(14(21)22)5-6-12(16)19/h1-4,10-11,18H,5-7,15H2,(H2,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1	UBAQSAUDKMIEQZ-QWRGUYRKSA-N	309.31780	YQ	C14H19N3O5	N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(O)=O	L-tyrosyl-L-glutamine		chebi:46761		hmdb	HMDB29103;	;reaxys	2545192;	;formula	C14H19N3O5
chebi:132145				3-O-hydroxyphthioceranoyl-2-O-stearoyl-2'-O-sulfo-alpha,alpha-trehalose		3-O-[(2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-2-O-stearoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside	3-O-[(2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-2-O-octadecanoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside	1279.872	InChI=1S/C70H134O17S/c1-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-61(74)84-67-65(63(76)60(49-72)83-70(67)86-69-66(87-88(79,80)81)64(77)62(75)59(48-71)82-69)85-68(78)57(10)47-55(8)45-53(6)43-51(4)41-50(3)42-52(5)44-54(7)46-56(9)58(73)39-37-35-33-31-29-27-24-22-20-18-16-14-12-2/h50-60,62-67,69-73,75-77H,11-49H2,1-10H3,(H,79,80,81)/t50-,51+,52-,53+,54-,55+,56-,57+,58?,59-,60-,62-,63-,64+,65+,66-,67-,69-,70-/m1/s1	[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OS(=O)(=O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC([C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C(O)CCCCCCCCCCCCCCC)C)C)C)C)C)C)C)C)=O)OC(CCCCCCCCCCCCCCCCC)=O	VWVPETHFNNBIKR-PNDNKMLWSA-N	Ac2SGL	C70H134O17S		chebi:26829		pmid	27242221;	;formula	C70H134O17S
chebi:7910				paniculatin		OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2occ(-c3ccc(O)cc3)c(=O)c2c1O	ISNRVVKKHPECQN-BOLWDHOCSA-N	C27H30O15	InChI=1S/C27H30O15/c28-5-11-17(32)21(36)23(38)26(41-11)14-19(34)13-16(31)10(8-1-3-9(30)4-2-8)7-40-25(13)15(20(14)35)27-24(39)22(37)18(33)12(6-29)42-27/h1-4,7,11-12,17-18,21-24,26-30,32-39H,5-6H2/t11-,12-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1	594.51810		chebi:38755		kegg	C10513;	;formula	C27H30O15;	;lipid_maps_instance	LMPK12050162;	;cas	32361-88-9;	;reaxys	5210257;	;knapsack	C00002557;	;pmid	5799769
chebi:37850				decavanadate(6-)		O28V10	tetradeca-mu-oxido-tetra-mu(3)-oxido-di-mu(6)-oxido-octaoxidodecavanadate(6-)	DECAVANADATE	[V10O28](6-)	octacosaoxodecavanadate(V)	InChI=1S/28O.10V/q;;;;;;;;;;;;;;;;;;;;;;6*-1;;;;;;;;;;	[O-][V]1234O[V]567([O-])O[V]89(=O)(O1)O[V]1%10([O-])(O2)[O]2[V]%11%12%13([O-])O[V]%14%15%16([O-])O[V]%17%18%19([O-])O[V]%20(=O)(O%14)(O%11)O[V]22(O3)([O]5%17)[O]4681[V](O%15)(O9)([O]7%18)([O]%10%12)[O]%13%16%19%202	octacosaoxidodecavanadate(6-)	OSBWBKHFRWKREF-UHFFFAOYSA-N	octacosaoxidodecavanadate(V)	decavanadate(V)	957.39820				pdbechem	DVT;	;gmelin	113195	65002;	;formula	O28V10
chebi:122511				N-[(5R,6S,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		WSQGAZSPVHYFJA-FTRWYGJKSA-N	C23H35N3O6	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)COC)C)OC)C	449.541	InChI=1S/C23H35N3O6/c1-7-21(27)24-17-8-9-18-19(10-17)32-13-16(3)26(22(28)14-30-5)11-15(2)20(31-6)12-25(4)23(18)29/h8-10,15-16,20H,7,11-14H2,1-6H3,(H,24,27)/t15-,16-,20-/m0/s1		chebi:24995		lincs	LSM-33954;	;formula	C23H35N3O6
chebi:86365				2-methyl-3-ketovaleric acid		2-methyl-3-oxopentanoic acid	QTLYPQZWYOHATR-UHFFFAOYSA-N	C6H10O3	CCC(=O)C(C)C(O)=O	130.14180	InChI=1S/C6H10O3/c1-3-5(7)4(2)6(8)9/h4H,3H2,1-2H3,(H,8,9)		chebi:47881		hmdb	HMDB00408;	;formula	C6H10O3;	;lipid_maps_instance	LMFA01060192;	;cas	14925-93-0;	;pmid	24023812;	;reaxys	6122768
chebi:53747				3-[(4-arsonophenyl)diazenyl]-AcTyrGlyGly		CC(=O)N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccc(cc1)[As](O)(O)=O)C(=O)NCC(=O)NCC(O)=O	3-(p-azobenzenearsonate)-N-acetyl-L-tyrosylglycylglycine	CSIIZWITWCZNPT-QUNNOBFSSA-N	N-acetyl-3-[(4-arsonophenyl)diazenyl]-L-tyrosylglycylglycine	3-(p-arsonophenylazo)-N-acetyl-L-tyrosylglycylglycine	C21H24AsN5O9	565.36500	InChI=1S/C21H24AsN5O9/c1-12(28)25-17(21(33)24-10-19(30)23-11-20(31)32)9-13-2-7-18(29)16(8-13)27-26-15-5-3-14(4-6-15)22(34,35)36/h2-8,17,29H,9-11H2,1H3,(H,23,30)(H,24,33)(H,25,28)(H,31,32)(H2,34,35,36)/b27-26+/t17-/m0/s1		chebi:47923		pmid	77841	6161882;	;formula	C21H24AsN5O9
chebi:103648				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		InChI=1S/C33H54N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24-,25+,30-/m0/s1	602.806	PLFJTCJSGHSPAZ-INVAMZEASA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	C33H54N4O6		chebi:24995		lincs	LSM-14992;	;formula	C33H54N4O6
chebi:112773				(3,4-dimethoxyphenyl)-[4-[(2-hydroxy-5-methylphenyl)-oxomethyl]-1-pyrazolyl]methanone		CC1=CC(=C(C=C1)O)C(=O)C2=CN(N=C2)C(=O)C3=CC(=C(C=C3)OC)OC	C20H18N2O5	MPMQKZNBYNBNSF-UHFFFAOYSA-N	366.368	InChI=1S/C20H18N2O5/c1-12-4-6-16(23)15(8-12)19(24)14-10-21-22(11-14)20(25)13-5-7-17(26-2)18(9-13)27-3/h4-11,23H,1-3H3				lincs	LSM-24183;	;formula	C20H18N2O5
chebi:76412				(2E,8Z,11Z,14Z)-icosatetraenoyl-CoA(4-)		InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,20-21,28-30,34-36,40,51-52H,4-7,10,13,16-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,15-14-,21-20+/t30-,34-,35-,36+,40-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,8Z,11Z,14Z)-icosa-2,8,11,14-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(2E,8Z,11Z,14Z)-eicosatetraenoyl-coenzyme A(4-)	WQDZFNIBNFNRLF-XBLGNFGOSA-J	C41H62N7O17P3S	(2E,8Z,11Z,14Z)-eicosatetraenoyl-CoA	1049.95400	(2E,8Z,11Z,14Z)-icosatetraenoyl-coenzyme A(4-)	CCCCC\\C=C/C\\C=C/C\\C=C/CCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:58856		formula	C41H62N7O17P3S
chebi:86770				lignin cw compound-2080		610.205026528	C32H34O12	CC(=O)OC1=CC=C(C=C1)/C=C/C(=O)OC[C@H]([C@H](C2=CC(=C(C(=C2)OC)OC(C)=O)OC)O)OC3=C(C=CC=C3OC)OC	InChI=1S/C32H34O12/c1-19(33)42-23-13-10-21(11-14-23)12-15-29(35)41-18-28(44-31-24(37-3)8-7-9-25(31)38-4)30(36)22-16-26(39-5)32(43-20(2)34)27(17-22)40-6/h7-17,28,30,36H,18H2,1-6H3/b15-12+/t28-,30+/m1/s1	CLCQNEFEJDVTAT-SISFDJNFSA-N				formula	C32H34O12
chebi:69691				Perovskone B		HBIBHELUGMKMMU-GHDDMMGFSA-N	[H][C@]12C[C@@]3([H])C(C)(C)OC4=C(C(C)C)C(=O)[C@@]5(CC[C@]6([H])C(C)(C)CCC[C@@]66C[C@@]15[C@@]34O6)C(=O)C=C2C	InChI=1S/C30H40O4/c1-16(2)22-23(32)28-12-9-19-25(4,5)10-8-11-27(19)15-29(28)18(17(3)13-21(28)31)14-20-26(6,7)33-24(22)30(20,29)34-27/h13,16,18-20H,8-12,14-15H2,1-7H3/t18-,19-,20+,27-,28-,29-,30-/m1/s1	C30H40O4	464.63620				pmid	21967089;	;formula	C30H40O4
chebi:78629				N-(6-aminohexanoyl) zwitterion monomer		(C6H11NO)nH2O	0.0				formula	(C6H11NO)nH2O
chebi:23683				dibenzothiophene 5-oxide		200.258	C1=CC=C2C(=C1)C3=CC=CC=C3S2=O	dibenzo[b,d]thiophene 5-oxide	NGDPCAMPVQYGCW-UHFFFAOYSA-N	dibenzothiophene 5-oxide	InChI=1S/C12H8OS/c13-14-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H	DBTO	C12H8OS				cas	1013-23-6;	;reaxys	126504;	;formula	C12H8OS
chebi:38721				methamidophos		141.13022	NNKVPIKMPCQWCG-UHFFFAOYSA-N	Phosphoramidothioic acid, O,S-dimethyl ester	InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)	O,S-dimethyl amidothiophosphate	O,S-dimethyl phosphoroamidothioate	Methyl phosphoramidothioate	O,S-Dimethyl phosphoramidothiolate	COP(N)(=O)SC	Phosphoramidothioic acid, o,s-dimethyl ester	Metamidophos	C2H8NO2PS				cas	10265-92-6;	;beilstein	1098870;	;kegg	C18667;	;formula	C2H8NO2PS
chebi:100462				(S)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester		(2S)-2,3-bis(dodecyloxy)propyl 6-methyl-3-oxo-3H-phenoxazin-7-yl pentanedioate	C45H69NO8	[C@H](OCCCCCCCCCCCC)(COCCCCCCCCCCCC)COC(CCCC(OC=1C(=C2C(=CC1)N=C3C(O2)=CC(C=C3)=O)C)=O)=O	JEGLJLCZRAWOBI-LHEWISCISA-N	InChI=1S/C45H69NO8/c1-4-6-8-10-12-14-16-18-20-22-31-50-34-38(51-32-23-21-19-17-15-13-11-9-7-5-2)35-52-43(48)25-24-26-44(49)53-41-30-29-40-45(36(41)3)54-42-33-37(47)27-28-39(42)46-40/h27-30,33,38H,4-26,31-32,34-35H2,1-3H3/t38-/m0/s1	752.033		chebi:64611		formula	C45H69NO8
chebi:111769				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide		ZVLYFKSMWJQSMB-QPPRZBLKSA-N	InChI=1S/C31H36FN3O7S/c1-20-15-35(21(2)18-36)31(37)14-23-13-25(33-43(38,39)26-8-5-24(32)6-9-26)7-11-27(23)42-30(20)17-34(3)16-22-4-10-28-29(12-22)41-19-40-28/h4-13,20-21,30,33,36H,14-19H2,1-3H3/t20-,21+,30+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	613.699	C31H36FN3O7S		chebi:35358		lincs	LSM-23182;	;formula	C31H36FN3O7S
chebi:123441				2-[(4-chlorophenyl)thio]-1-methyl-3-indolecarboxaldehyde		C16H12ClNOS	YWJPKXRAUPCQFC-UHFFFAOYSA-N	InChI=1S/C16H12ClNOS/c1-18-15-5-3-2-4-13(15)14(10-19)16(18)20-12-8-6-11(17)7-9-12/h2-10H,1H3	301.792	CN1C2=CC=CC=C2C(=C1SC3=CC=C(C=C3)Cl)C=O		chebi:35683		lincs	LSM-34883;	;formula	C16H12ClNOS
chebi:90176				2,5-dihydroxybenzoyl-CoA		[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC(=CC=C4O)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	903.641	C28H40N7O19P3S	InChI=1S/C28H40N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)15-9-14(36)3-4-16(15)37)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,9,12-13,17,20-22,26,36-37,39-40H,5-8,10-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t17-,20-,21-,22+,26-/m1/s1	gentisyl-CoA	JWFTZSFRBMKSNJ-TYHXJLICSA-N	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2,5-dihydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:17984		metacyc	CPD-12703;	;formula	C28H40N7O19P3S;	;reaxys	22360399
chebi:35972				dihydroxy monocarboxylic acid		dihydroxy monocarboxylic acids		chebi:35868		formula	
chebi:17454		chebi:13493	chebi:22108	chebi:9816		UDP-L-rhamnose		InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6+,8-,9+,10+,11+,12+,13+,14?/m0/s1	uridine 5'-[3-(6-deoxy-L-mannopyranosyl) dihydrogen diphosphate]	550.30246	uridine 5'-[3-(L-rhamnopyranosyl) dihydrogen diphosphate]	C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O	C15H24N2O16P2	DRDCJEIZVLVWNC-BHELSUTKSA-N		chebi:63061		formula	C15H24N2O16P2
chebi:102253				LSM-13608		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@@H](C)C4=CC=CC=C4)[C@@H](C)CO	C32H39N3O4	InChI=1S/C32H39N3O4/c1-22-18-35(23(2)20-36)31(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-39-30(22)19-34(4)32(38)33-24(3)25-12-6-5-7-13-25/h5-17,22-24,30,36H,18-21H2,1-4H3,(H,33,38)/t22-,23-,24-,30-/m0/s1	VBARFQGDBKSOKL-CQUCHYGKSA-N	529.671				lincs	LSM-13608;	;formula	C32H39N3O4
chebi:19981				(1R,2R)-3-chlorocyclohexa-3,5-diene-1,2-diol		CEKJBAXHIQWXBY-RITPCOANSA-N	O[C@@H]1C=CC=C(Cl)[C@@H]1O	(1R,2R)-3-chlorocyclohexa-3,5-diene-1,2-diol	C6H7ClO2	InChI=1S/C6H7ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m1/s1	3-Chloro-cis-1,2-dihydroxycyclohexa-3,5-diene	146.57128				beilstein	7073833;	;um-bbd_compid	c0138;	;kegg	C12837;	;formula	C6H7ClO2
chebi:100391				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-pyridinecarboxamide		C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@H]3C=C[C@H]([C@H](O3)CO)NC(=O)C4=CC=NC=C4	InChI=1S/C24H28N4O4/c29-17-22-21(26-24(31)18-8-10-25-11-9-18)7-6-20(32-22)16-23(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-11,20-22,29H,12-17H2,(H,26,31)/t20-,21-,22-/m1/s1	BQXPJFPCKYJDQK-YPAWHYETSA-N	436.504	C24H28N4O4				lincs	LSM-11766;	;formula	C24H28N4O4
chebi:31362				Carpronium chloride		C8H18NO2.Cl	Carpronium chloride				cas	13254-33-6;	;kegg	D01175;	;formula	C8H18NO2.Cl
chebi:30564				plumbanide		210.22382	H3Pb	InChI=1S/Pb.3H/q-1;;;	SYVRXZPUENPRAV-UHFFFAOYSA-N	[H][Pb-]([H])[H]	PbH3(-)	[PbH3](-)	plumbanide	trihydridoplumbate(1-)				gmelin	504863;	;formula	H3Pb
chebi:120591				2-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxo-1-imidazolidinyl]acetic acid ethyl ester		CCOC(=O)CN1C(=O)C(NC1=O)(C)C2=CC=C(C=C2)OC(F)F	XEVPABXQPFRQRU-UHFFFAOYSA-N	C15H16F2N2O5	InChI=1S/C15H16F2N2O5/c1-3-23-11(20)8-19-12(21)15(2,18-14(19)22)9-4-6-10(7-5-9)24-13(16)17/h4-7,13H,3,8H2,1-2H3,(H,18,22)	342.295				lincs	LSM-32034;	;formula	C15H16F2N2O5
chebi:67103				(2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoic acid		(2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoic acid	NJOJKLHNRGFVOS-WFTYEQLWSA-N	C6H6O4	OC(=O)\\C=C\\C(O)=C\\C=O	(2E,4Z)-4-hydroxymuconic semialdehyde	InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/b2-1+,5-3-	142.10940		chebi:38436		metacyc	4-HYDROXYMUCONIC-SEMIALDEHYDE;	;formula	C6H6O4
chebi:8562				Protein aspartate		Protein aspartate	158.112	C5H6N2O4R2	OC(=O)C[C@H](NC([*])=O)C(=O)N[*]				kegg	C05169;	;formula	C5H6N2O4R2
chebi:16749		chebi:11291	chebi:19088	chebi:11280	chebi:11292	chebi:677	chebi:11283	chebi:679	chebi:19086		1-phosphatidyl-1D-myo-inositol		1-O-(3-sn-phosphatidyl)-1D-myo-inositol	phosphoinositide	1-Phosphatidyl-1D-myo-inositol	Phosphatidylinositol	Phosphatidyl-1D-myo-inositol	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	1-Phosphatidyl-D-myo-inositol	(3-Phosphatidyl)-1-D-inositol	1-(3-sn-phosphatidyl)-D-myo-inositol	1,2-diacyl-sn-glycero(3)phospho(1)-D-myo-inositol	1-Phosphatidyl-myo-inositol	PtdIns	C11H17O13PR2		chebi:28874		kegg	C01194;	;formula	C11H17O13PR2
chebi:109403				6-(4-ethylphenyl)-3-(methylthio)-[1,2,4]triazolo[4,3-b]pyridazine		270.354	InChI=1S/C14H14N4S/c1-3-10-4-6-11(7-5-10)12-8-9-13-15-16-14(19-2)18(13)17-12/h4-9H,3H2,1-2H3	YHOKCNDILXFXFM-UHFFFAOYSA-N	C14H14N4S	CCC1=CC=C(C=C1)C2=NN3C(=NN=C3SC)C=C2				lincs	LSM-20801;	;formula	C14H14N4S
chebi:114948				4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoic acid		C14H16N2O3S	C1CCC2=C(CC1)SC(=C2C#N)NC(=O)CCC(=O)O	YEQFYCUDSXWGKM-UHFFFAOYSA-N	InChI=1S/C14H16N2O3S/c15-8-10-9-4-2-1-3-5-11(9)20-14(10)16-12(17)6-7-13(18)19/h1-7H2,(H,16,17)(H,18,19)	292.355				lincs	LSM-26411;	;formula	C14H16N2O3S
chebi:35980				trioxo monocarboxylic acid anion		trioxo monocarboxylic acid anions		chebi:35902		
chebi:122133				3-(2-ethylhexyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-4-thiazolidinone		C17H22N2OS2	CCCCC(CC)CN1C(=O)C(=CC2=CC=NC=C2)SC1=S	334.502	InChI=1S/C17H22N2OS2/c1-3-5-6-13(4-2)12-19-16(20)15(22-17(19)21)11-14-7-9-18-10-8-14/h7-11,13H,3-6,12H2,1-2H3	DIGSBNOZLNNDAQ-UHFFFAOYSA-N				lincs	LSM-33576;	;formula	C17H22N2OS2
chebi:19111				10-formyltetrahydrofolyl glutamate		10-formyltetrahydrofolyl glutamates		chebi:26908		formula	
chebi:88522				Monobutylphthalate		Phthalic acid Monobutyl Ester	-N-butyl-phthalate	MONOBUTYL PHTHALATE	2-(Butoxycarbonyl)benzoate	2-(butoxycarbonyl)benzoic acid	222.238	2-(Butoxycarbonyl)benzoic acid	C=1C=CC(=C(C1)C(=O)OCCCC)C(=O)O	Butyl hydrogen phthalate	C12H14O4	Mono-N-butyl phthalate	InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)	Phthalic acid, monobutyl ester	YZBOVSFWWNVKRJ-UHFFFAOYSA-N		chebi:132610		cas	131-70-4;	;hmdb	HMDB13247;	;pmid	11049818;	;formula	C12H14O4
chebi:129808				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		590.734	RGRLROMATPOZOC-GHIUXRNCSA-N	InChI=1S/C29H42N4O7S/c1-20-17-33(21(2)19-34)29(36)25-16-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)40-22(3)8-6-7-15-39-27(20)18-32(4)41(5,37)38/h9-14,16,20-22,27,34H,6-8,15,17-19H2,1-5H3,(H,31,35)/t20-,21-,22-,27+/m0/s1	C29H42N4O7S	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C		chebi:24995		lincs	LSM-41359;	;formula	C29H42N4O7S
chebi:43748				6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine		InChI=1S/C25H31N5O/c1-3-20-23(24(26)29-25(27)28-20)19-11-10-18-12-13-21(17-8-5-4-6-9-17)30(22(18)16-19)14-7-15-31-2/h4-6,8-11,16,21H,3,7,12-15H2,1-2H3,(H4,26,27,28,29)/t21-/m0/s1	6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine	UOYVKYJWAXJTTE-NRFANRHFSA-N	417.54674	C25H31N5O	6-ETHYL-5-[(2S)-1-(3-METHOXYPROPYL)-2-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]PYRIMIDINE-2,4-DIAMINE	[H]N([H])c1nc(N([H])[H])c(-c2c([H])c([H])c3c(c2[H])N(C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H])[C@]([H])(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C3([H])[H])c(n1)C([H])([H])C([H])([H])[H]				pdbechem	LIY;	;formula	C25H31N5O
chebi:50467				trans-2-decenoic acid		(E)-2-Decensaeure	C10:1, n-8 trans	InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8+	(E)-2-decenoic acid	10:1, n-8 trans	(2E)-dec-2-enoic acid	trans-dec-2-enoic acid	WXBXVVIUZANZAU-CMDGGOBGSA-N	C10H18O2	CCCCCCC\\C=C\\C(O)=O	2-trans-decenoic acid	(2E)-decenoic acid	170.24870		chebi:50465		cas	334-49-6;	;hmdb	HMDB10726;	;formula	C10H18O2;	;lipid_maps_instance	LMFA01030029;	;beilstein	1721991;	;reaxys	1721991;	;pmid	18830443
chebi:99249				(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-14-[(4-methylphenyl)sulfonylamino]-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		AEHXNEHGWHBDEN-LZCXECNNSA-N	C28H40N4O6S	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	InChI=1S/C28H40N4O6S/c1-18(2)29-28(34)32-15-20(4)26(37-7)16-31(6)27(33)24-14-22(10-13-25(24)38-17-21(32)5)30-39(35,36)23-11-8-19(3)9-12-23/h8-14,18,20-21,26,30H,15-17H2,1-7H3,(H,29,34)/t20-,21+,26+/m0/s1	560.708		chebi:24995		lincs	LSM-10628;	;formula	C28H40N4O6S
chebi:116086				3-[[4-(1-benzotriazolyl)-1-piperidinyl]sulfonyl]-N-cyclopentylbenzenesulfonamide		InChI=1S/C22H27N5O4S2/c28-32(29,24-17-6-1-2-7-17)19-8-5-9-20(16-19)33(30,31)26-14-12-18(13-15-26)27-22-11-4-3-10-21(22)23-25-27/h3-5,8-11,16-18,24H,1-2,6-7,12-15H2	C22H27N5O4S2	C1CCC(C1)NS(=O)(=O)C2=CC=CC(=C2)S(=O)(=O)N3CCC(CC3)N4C5=CC=CC=C5N=N4	489.614	OJYISAUOTBLSLB-UHFFFAOYSA-N		chebi:35358		lincs	LSM-27542;	;formula	C22H27N5O4S2
chebi:88627				PI(18:1(9Z)/18:1(11Z))		1-(9Z-Octadecenoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	863.108	Phosphatidylinositol(18:1w9/18:1w7)	1-Oleoyl-2-vaccenoyl-sn-glycero-3-phosphoinositol	PIno(18:1n9/18:1n7)	PI(18:1n9/18:1n7)	InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,37,40-45,48-52H,3-13,15,18,20-36H2,1-2H3,(H,53,54)/b16-14-,19-17-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	LORSZBNSYOKZNV-RCVIVVFUSA-N	PIno(18:1/18:1)	PI(18:1/18:1)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])(O)=O	Phosphatidylinositol(18:1/18:1)	PI(36:2)	Phosphatidylinositol(36:2)	Phosphatidylinositol(18:1n9/18:1n7)	[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(18:1w9/18:1w7)	C45H83O13P	PIno(18:1w9/18:1w7)	PIno(36:2)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09836;	;metacyc	Phosphatidylinositols;	;formula	C45H83O13P;	;pmid	20671299
chebi:67092				N-(acyl)-4-hydroxyheptadecasphinganine-1-phosphocholine		495.61020	CCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	N-acyl-4-hydroxyheptadecasphinganine-1-phosphocholine	C17-phytoceramide-1-phosphochloline	C23H48N2O7PR		chebi:64583		formula	C23H48N2O7PR
chebi:127735				1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	C33H42N4O4	InChI=1S/C33H42N4O4/c1-22(2)34-33(40)35-28-15-16-30-29(17-28)32(39)37(24(4)21-38)18-23(3)31(41-30)20-36(5)19-25-11-13-27(14-12-25)26-9-7-6-8-10-26/h6-17,22-24,31,38H,18-21H2,1-5H3,(H2,34,35,40)/t23-,24+,31-/m1/s1	KRCYYDXJFSFYMC-ULPIOCOXSA-N	558.712				lincs	LSM-39292;	;formula	C33H42N4O4
chebi:83654				1-(3-O-sulfo-beta-D-galactosyl)-N-hydroxytetracosenoylsphingosine(1-)		OH-24:1 Sulfatide(1-)	1-(3-O-sulfogalactosyl) ceramide (d18:1/h24:1)(1-)	C48H90NO12S	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC([*])=O	1-(3-O-sulfo-beta-D-galactosyl)-N-hydroxytetracosenoylsphing-4-enine	905.2927		chebi:75956		formula	C48H90NO12S
chebi:65767				dichotomoside D		664.73710	CCCCOC(=O)CCc1cc(OC)c(O)c(c1)-c1cc(CCC(=O)OCCCC)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	dibutyl 3,3'-[6-(beta-D-glucopyranosyloxy)-6'-hydroxy-5,5'-dimethoxybiphenyl-3,3'-diyl]dipropanoate	VMLJWIKVMRPCIF-GVQAODHLSA-N	C34H48O13	InChI=1S/C34H48O13/c1-5-7-13-44-27(36)11-9-20-15-22(29(38)24(17-20)42-3)23-16-21(10-12-28(37)45-14-8-6-2)18-25(43-4)33(23)47-34-32(41)31(40)30(39)26(19-35)46-34/h15-18,26,30-32,34-35,38-41H,5-14,19H2,1-4H3/t26-,30-,31+,32-,34+/m1/s1		chebi:33308	chebi:25235	chebi:22798		pmid	15467234;	;formula	C34H48O13;	;reaxys	9891311
chebi:101175				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C27H36N4O5/c1-6-9-25(32)29-20-11-12-23-21(14-20)26(33)30(4)16-24(35-5)18(2)15-31(19(3)17-36-23)27(34)22-10-7-8-13-28-22/h7-8,10-14,18-19,24H,6,9,15-17H2,1-5H3,(H,29,32)/t18-,19-,24-/m1/s1	ZTXXWNNQGVNFQF-KHCICDEESA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=N3)C	496.600	C27H36N4O5		chebi:24995		lincs	LSM-12544;	;formula	C27H36N4O5
chebi:112240				6-(cyclohexylamino)-3-methyl-5-nitroso-1H-pyrimidine-2,4-dione		InChI=1S/C11H16N4O3/c1-15-10(16)8(14-18)9(13-11(15)17)12-7-5-3-2-4-6-7/h7,12H,2-6H2,1H3,(H,13,17)	252.270	C11H16N4O3	SWLJVDNUQDIJCV-UHFFFAOYSA-N	CN1C(=O)C(=C(NC1=O)NC2CCCCC2)N=O				lincs	LSM-23652;	;formula	C11H16N4O3
chebi:119508				(2R,3S)-8-(3-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(2-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C27H31FN4O3	InChI=1S/C27H31FN4O3/c1-18-14-32(19(2)17-33)27(34)24-12-21(20-7-6-8-22(28)11-20)13-30-26(24)35-25(18)16-31(3)15-23-9-4-5-10-29-23/h4-13,18-19,25,33H,14-17H2,1-3H3/t18-,19-,25-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO	478.559	BCONNRULZQNARA-MHPIHPPYSA-N				lincs	LSM-30955;	;formula	C27H31FN4O3
chebi:1107				2-hexaprenyl-6-hydroxyphenol		518.81276	LXZAKEGPNJYZBT-LSRIWWPWSA-N	3-(all-trans-hexaprenyl)benzene-1,2-diol	3-Hexaprenylcatechol	InChI=1S/C36H54O2/c1-28(2)14-8-15-29(3)16-9-17-30(4)18-10-19-31(5)20-11-21-32(6)22-12-23-33(7)26-27-34-24-13-25-35(37)36(34)38/h13-14,16,18,20,22,24-26,37-38H,8-12,15,17,19,21,23,27H2,1-7H3/b29-16+,30-18+,31-20+,32-22+,33-26+	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cccc(O)c1O	2-Hexaprenyl-6-hydroxyphenol	3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]benzene-1,2-diol	C36H54O2				kegg	C05801;	;formula	C36H54O2
chebi:88590				(Z)-3-Dodecene		C12H24	CC/C(=C(\\CCCCCCCC)/[H])/[H]	InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h5,7H,3-4,6,8-12H2,1-2H3/b7-5-	WLTSXAIICPDFKI-ALCCZGGFSA-N	(3Z)-dodec-3-ene	168.319				hmdb	HMDB61820;	;pmid	24421258	22716902;	;formula	C12H24
chebi:74839				1-oleoyl-2-stearoyl-sn-glycero-3-phosphate		InChI=1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,37H,3-16,18,20-36H2,1-2H3,(H2,42,43,44)/b19-17-/t37-/m1/s1	1-(9Z-octadecenoyl)-2-octadecanoyl-glycero-3-phosphate	C39H75O8P	PA(18:1(9Z)/18:0)	1-(9Z)-octadecenoyl-2-octadecanoyl-sn-glycero-3-phosphate	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP(O)(O)=O	(2R)-2-(octadecanoyloxy)-3-(phosphonooxy)propyl (9Z)-octadec-9-enoate	XIERONXOJKEALF-PXYGFXEISA-N	702.98180		chebi:64864		formula	C39H75O8P;	;lipid_maps_instance	LMGP10010963
chebi:70626				acacetin-8-C-neohesperidoside		COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c2o1	C28H32O14	(1S)-1,5-anhydro-2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]-D-glucitol	AOXGLIJSZLOQNZ-WBXLRLGPSA-N	592.54530	InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-14(31)7-13(30)18-15(32)8-16(40-25(18)19)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-24,26-31,33-37H,9H2,1-2H3/t10-,17+,20-,21+,22+,23-,24+,26-,27+,28-/m0/s1	Acacetin-8-C-alpha-rhamnosyl-(1->2)-beta-glucopyranoside	2''-O-alpha-rhamnosyl-4'-O-methylvitexin		chebi:25401		reaxys	6886008;	;formula	C28H32O14
chebi:28205		chebi:8042	chebi:25946		phaseic acid		Phaseic acid	(2Z,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid	IZGYIFFQBZWOLJ-UUZREKTLSA-N	InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t13-,14-,15+/m1/s1	C15H20O5	CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)=C\\C(O)=O	(-)-Phaseic acid	(7E,9Z)-(1R,5R,6S)-5,16-epoxy-6-hydroxy-3-oxo-5,6-dihydro-11-apo-beta-caroten-11-oic acid	280.31630		chebi:79020		cas	24394-14-7;	;kegg	C09707;	;knapsack	C00003170;	;pmid	10456320	19888743	15971290	5373535	15381416	16665009	16661176	16663564	16662852	14663585	12081536	16663536	5373536	16666353;	;formula	C15H20O5
chebi:123861				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		NYAGJJIVOVZRJD-OAGJSAJJSA-N	C36H48N4O5	616.791	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	InChI=1S/C36H48N4O5/c1-26-22-40(27(2)25-41)36(43)32-21-31(38-35(42)20-29-11-6-5-7-12-29)13-14-33(32)45-28(3)10-8-9-19-44-34(26)24-39(4)23-30-15-17-37-18-16-30/h5-7,11-18,21,26-28,34,41H,8-10,19-20,22-25H2,1-4H3,(H,38,42)/t26-,27-,28+,34-/m1/s1		chebi:24995		lincs	LSM-35303;	;formula	C36H48N4O5
chebi:130020				N-[[(2R,3S,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-ethyl-4-pyridinecarboxamide		391.507	OPNPVISNSSGKSU-VABKMULXSA-N	InChI=1S/C24H29N3O2/c1-2-27(24(29)20-11-13-25-14-12-20)15-21-23(22(16-28)26-21)19-9-7-18(8-10-19)17-5-3-4-6-17/h5,7-14,21-23,26,28H,2-4,6,15-16H2,1H3/t21-,22-,23-/m0/s1	CCN(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)C(=O)C4=CC=NC=C4	C24H29N3O2				lincs	LSM-41571;	;formula	C24H29N3O2
chebi:89425				PC(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z))		PC(18:4/20:2)	PC(18:4n3/20:2n6)	PC aa C38:6	1-Stearidonoyl-2-eicosadienoyl-sn-glycero-3-phosphocholine	InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,24,28,30,44H,6-8,10,12-13,18-19,23,25-27,29,31-43H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,24-21-,30-28-/t44-/m1/s1	GPCho(18:4w3/20:2w6)	Phosphatidylcholine(18:4/20:2)	Lecithin	RJBUKRKXNJFIDS-MXQFTRAWSA-N	Phosphatidylcholine(38:6)	GPCho(18:4/20:2)	Phosphatidylcholine(18:4w3/20:2w6)	806.105	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	(2-{[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(38:6)	PC(18:4w3/20:2w6)	GPCho(18:4n3/20:2n6)	PC(38:6)	Phosphatidylcholine(18:4n3/20:2n6)	C46H80NO8P		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08243;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H80NO8P;	;pmid	24023812
chebi:67157				alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc		2226.05320	alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	NZXZKMZQGUNWED-RCPJTDSESA-N	6-deoxy-alpha-L-galactosyl-(1->3)-[6-deoxy-alpha-L-galactosyl-(1->2)-beta-D-galactosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucosyl-(1->2)-alpha-D-mannosyl-(1->3)-[6-deoxy-alpha-L-galactosyl-(1->3)-[6-deoxy-alpha-L-galactosyl-(1->2)-beta-D-galactosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucosyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-D-glucose	InChI=1S/C86H144N4O62/c1-18-39(103)50(114)58(122)78(129-18)146-67-37(89-24(7)101)76(139-32(15-97)65(67)144-84-72(56(120)45(109)27(10-92)135-84)151-80-60(124)52(116)41(105)20(3)131-80)149-70-54(118)43(107)26(9-91)134-83(70)128-17-34-47(111)69(62(126)82(141-34)143-64-31(14-96)138-75(36(49(64)113)88-23(6)100)142-63-30(13-95)133-74(127)35(48(63)112)87-22(5)99)148-86-71(55(119)44(108)29(12-94)137-86)150-77-38(90-25(8)102)68(147-79-59(123)51(115)40(104)19(2)130-79)66(33(16-98)140-77)145-85-73(57(121)46(110)28(11-93)136-85)152-81-61(125)53(117)42(106)21(4)132-81/h18-21,26-86,91-98,103-127H,9-17H2,1-8H3,(H,87,99)(H,88,100)(H,89,101)(H,90,102)/t18-,19-,20-,21-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45-,46-,47+,48+,49+,50+,51+,52+,53+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65+,66+,67+,68+,69-,70-,71-,72+,73+,74?,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86+/m0/s1	C86H144N4O62	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-2Manalpha1-3[Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-2Manalpha1-6]Manbeta1-4GlcNAcbeta1-4GlcNAc				pmid	19443021;	;formula	C86H144N4O62
chebi:88697				LysoPC(18:3(9Z,12Z,15Z))		C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(O)[H])OP([O-])(=O)OCC[N+](C)(C)C	LyPC(18:3/0:0)	C26H48NO7P	(2-{[(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Lysophosphatidylcholine(18:3w3/0:0)	517.637	WKQNRCYKYCKESD-YVHLTTHBSA-N	LyPC(18:3n3/0:0)	LPC(18:3w3/0:0)	LysoPC(18:3n3/0:0)	LysoPC(18:3/0:0)	LPC(18:3n3/0:0)	LysoPC(18:3w3/0:0)	Lysophosphatidylcholine(18:3/0:0)	1-a-Linolenoyl-glycero-3-phosphocholine	LPC(18:3)	InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/b7-6-,10-9-,13-12-/t25-/m1/s1	Lysophosphatidylcholine(18:3)	LPC(18:3/0:0)	LysoPC(18:3)	LyPC(18:3)	LyPC(18:3w3/0:0)	Lysophosphatidylcholine(18:3n3/0:0)	1-alpha-Linolenoyl-glycero-3-phosphocholine		chebi:60479		wikipedia	Lecithin;	;hmdb	HMDB10388;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C26H48NO7P;	;pmid	18953024
chebi:110073				N-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide		499.562	DGDCFHNDGOPSJV-MHPIHPPYSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)C4=CN=CC=C4)[C@@H](C)CO	C28H29N5O4	InChI=1S/C28H29N5O4/c1-18-15-33(19(2)17-34)28(36)24-11-23(21-8-6-20(12-29)7-9-21)14-31-26(24)37-25(18)16-32(3)27(35)22-5-4-10-30-13-22/h4-11,13-14,18-19,25,34H,15-17H2,1-3H3/t18-,19-,25-/m0/s1				lincs	LSM-21500;	;formula	C28H29N5O4
chebi:36065				(S)-halothane		BCQZXOMGPXTTIC-PVQJCKRUSA-N	197.38125	InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m1/s1	(2S)-2-bromo-2-chloro-1,1,1-trifluoroethane	FC(F)(F)[C@@H](Cl)Br	C2HBrClF3		chebi:5615		beilstein	9999460;	;formula	C2HBrClF3
chebi:130434				N-[[(2S,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylbenzenesulfonamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO	InChI=1S/C25H35N3O5S/c1-18-15-28(19(2)17-29)25(30)14-20-13-21(26(3)4)11-12-23(20)33-24(18)16-27(5)34(31,32)22-9-7-6-8-10-22/h6-13,18-19,24,29H,14-17H2,1-5H3/t18-,19+,24-/m1/s1	YDVGKUJDDDVPAV-YDIMBITNSA-N	489.630	C25H35N3O5S		chebi:35358		lincs	LSM-41983;	;formula	C25H35N3O5S
chebi:81448				Oxyapramycin		InChI=1S/C21H41N5O12/c1-26-9-13(31)18-17(37-20(9)38-21-15(33)11(29)7(24)6(3-27)34-21)12(30)8(25)19(36-18)35-16-5(23)2-4(22)10(28)14(16)32/h4-21,26-33H,2-3,22-25H2,1H3/t4-,5+,6-,7-,8-,9+,10+,11+,12-,13-,14-,15-,16-,17+,18-,19+,20-,21-/m1/s1	CN[C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]2O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](N)[C@H](O)[C@H]1O	VDGAVKNERSZOPW-UZVIDTGHSA-N	555.57650	C21H41N5O12				cas	56283-52-4;	;kegg	C17997;	;formula	C21H41N5O12
chebi:88332				aralkylammonium		an aralkylamine		chebi:65296		metacyc	Aralkylamines;	;formula	
chebi:73305				(dT)15		4580.91300	pentadecathymidylic acid	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(O)=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O	InChI=1S/C150H197N30O106P15/c1-61-31-166(136(197)151-121(61)182)106-16-76(181)91(258-106)46-244-288(215,216)274-78-18-108(168-33-63(3)123(184)153-138(168)199)260-93(78)48-246-290(219,220)276-80-20-110(170-35-65(5)125(186)155-140(170)201)262-95(80)50-248-292(223,224)278-82-22-112(172-37-67(7)127(188)157-142(172)203)264-97(82)52-250-294(227,228)280-84-24-114(174-39-69(9)129(190)159-144(174)205)266-99(84)54-252-296(231,232)282-86-26-116(176-41-71(11)131(192)161-146(176)207)268-101(86)56-254-298(235,236)284-88-28-118(178-43-73(13)133(194)163-148(178)209)270-103(88)58-256-300(239,240)286-90-30-120(180-45-75(15)135(196)165-150(180)211)272-105(90)60-257-301(241,242)285-89-29-119(179-44-74(14)134(195)164-149(179)210)271-104(89)59-255-299(237,238)283-87-27-117(177-42-72(12)132(193)162-147(177)208)269-102(87)57-253-297(233,234)281-85-25-115(175-40-70(10)130(191)160-145(175)206)267-100(85)55-251-295(229,230)279-83-23-113(173-38-68(8)128(189)158-143(173)204)265-98(83)53-249-293(225,226)277-81-21-111(171-36-66(6)126(187)156-141(171)202)263-96(81)51-247-291(221,222)275-79-19-109(169-34-64(4)124(185)154-139(169)200)261-94(79)49-245-289(217,218)273-77-17-107(259-92(77)47-243-287(212,213)214)167-32-62(2)122(183)152-137(167)198/h31-45,76-120,181H,16-30,46-60H2,1-15H3,(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,151,182,197)(H,152,183,198)(H,153,184,199)(H,154,185,200)(H,155,186,201)(H,156,187,202)(H,157,188,203)(H,158,189,204)(H,159,190,205)(H,160,191,206)(H,161,192,207)(H,162,193,208)(H,163,194,209)(H,164,195,210)(H,165,196,211)(H2,212,213,214)/t76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+/m0/s1	2'-deoxythymidylic acid pentadecanucleotide	DVMMLSHVYSHICM-MUWCNIOGSA-N	thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-5'-thymidylic acid	thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-[5']thymidylic acid	C150H197N30O106P15	thymidylic acid pentadecanucleotide	deoxythymidylic acid pentadecanucleotide				pmid	8647821	1194600;	;formula	C150H197N30O106P15
chebi:69143				spongia-13(16),14-dien-19-oic acid		InChI=1S/C20H28O3/c1-18-10-7-16-19(2,8-4-9-20(16,3)17(21)22)15(18)6-5-13-11-23-12-14(13)18/h11-12,15-16H,4-10H2,1-3H3,(H,21,22)/t15-,16+,18-,19+,20-/m0/s1	C20H28O3	(3bR,5aR,6S,9aR,9bR)-3b,6,9a-trimethyl-3b,4,5,5a,6,7,8,9,9a,9b,10,11-dodecahydrophenanthro[1,2-c]furan-6-carboxylic acid	KJCLDWYEUKTPNA-ZRSLWSEBSA-N	[H][C@]12CCc3cocc3[C@]1(C)CC[C@@]1([H])[C@](C)(CCC[C@]21C)C(O)=O	316.43450		chebi:37407	chebi:25384		pmid	23443807	10075761;	;formula	C20H28O3;	;reaxys	5592475
chebi:108731				1-cyclohexyl-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CNC)[C@H](C)CO	C24H38N4O4	446.584	UULCDSMPFJBLQO-DRSNIGMVSA-N	InChI=1S/C24H38N4O4/c1-16-14-28(17(2)15-29)23(30)12-18-11-20(9-10-21(18)32-22(16)13-25-3)27-24(31)26-19-7-5-4-6-8-19/h9-11,16-17,19,22,25,29H,4-8,12-15H2,1-3H3,(H2,26,27,31)/t16-,17-,22-/m1/s1		chebi:35618		lincs	LSM-20130;	;formula	C24H38N4O4
chebi:126706				N-[[(2S,3S,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-2-pyridinecarboxamide		JVSLUPVXAKPAAQ-NJYVYQBISA-N	CN(C[C@@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3)C(=O)C4=CC=CC=N4	C23H27N3O3	InChI=1S/C23H27N3O3/c1-25(23(29)18-12-5-6-13-24-18)14-19-21(16-8-3-2-4-9-16)20(15-27)26(19)22(28)17-10-7-11-17/h2-6,8-9,12-13,17,19-21,27H,7,10-11,14-15H2,1H3/t19-,20-,21+/m1/s1	393.480				lincs	LSM-38269;	;formula	C23H27N3O3
chebi:126892				(6R,7R,8R)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C26H29N3O4/c1-3-13-27-26(32)28-15-22-25(23(17-30)29(22)24(31)16-28)20-11-9-18(10-12-20)7-8-19-5-4-6-21(14-19)33-2/h4-6,9-12,14,22-23,25,30H,3,13,15-17H2,1-2H3,(H,27,32)/t22-,23-,25+/m0/s1	447.527	HWTLLAZAXGMWGF-SONWIMMPSA-N	CCCNC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)OC	C26H29N3O4				lincs	LSM-38455;	;formula	C26H29N3O4
chebi:64062				(R)-salmeterol		2-(hydroxymethyl)-4-((1R)-1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol	GIIZNNXWQWCKIB-VWLOTQADSA-N	(R)-(-)-salmeterol	InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/t25-/m0/s1	2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl]phenol	415.56560	(R)-alpha-[((6-(4-phenylbutoxy)hexyl)amino)methy]-4-hydroxy-1,3-benzenedimethanol	(R)-4-(1-hydroxy-2-(6-(4-phenylbutoxy)hexylamino)ethyl)-2-(hydroxymethyl)phenol	OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCCCc1ccccc1	C25H37NO4		chebi:64064		reaxys	7082712;	;formula	C25H37NO4
chebi:105885				N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzenesulfonamide		305.394	CC1=C(C=C(C(=C1)O)C(C)C)NS(=O)(=O)C2=CC=CC=C2	LWRQPXNDCLGMNQ-UHFFFAOYSA-N	InChI=1S/C16H19NO3S/c1-11(2)14-10-15(12(3)9-16(14)18)17-21(19,20)13-7-5-4-6-8-13/h4-11,17-18H,1-3H3	C16H19NO3S				lincs	LSM-17246;	;formula	C16H19NO3S
chebi:90498				beta-D-galactosyl-(1<->1')-N-octadecanoylsphinganine		N-[(2S,3R)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadecan-2-yl]octadecanamide	O[C@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)[C@@H]([C@H]1O)O)CO	N-stearoyl-1-beta-galactosylsphinganine	GalCer(d18:0/18:0)	beta-D-galactosyl-(1<->1')-N-stearoylsphinganine	730.112	C42H83NO8	N-(octadecanoyl)-1-beta-galactosyl-sphinganine	InChI=1S/C42H83NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35-37,39-42,44-45,47-49H,3-34H2,1-2H3,(H,43,46)/t35-,36+,37+,39-,40-,41+,42+/m0/s1	DSRCOSQOBBICFU-CACBSBPQSA-N		chebi:82920		reaxys	4342727;	;formula	C42H83NO8
chebi:122348				N-[(2S,3S,6S)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-fluorobenzamide		InChI=1S/C20H30FN3O4/c1-24(2)11-5-10-22-19(26)12-14-8-9-17(18(13-25)28-14)23-20(27)15-6-3-4-7-16(15)21/h3-4,6-7,14,17-18,25H,5,8-13H2,1-2H3,(H,22,26)(H,23,27)/t14-,17-,18+/m0/s1	RNBICINZPSPKFD-JCGIZDLHSA-N	C20H30FN3O4	CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2F	395.469				lincs	LSM-33791;	;formula	C20H30FN3O4
chebi:106619				N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C19H31N3O5S	413.533	FTRBQWVEVPNQIS-IYOUNJFTSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C19H31N3O5S/c1-13-10-21(3)14(2)12-27-17-9-15(20-28(6,24)25)7-8-16(17)19(23)22(4)11-18(13)26-5/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14+,18-/m0/s1		chebi:24995		lincs	LSM-17977;	;formula	C19H31N3O5S
chebi:6579				luteolin 7-O-(6-O-malonyl-beta-D-glucoside)		O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O	luteolin 7-O-(6-malonyl-beta-D-glucoside)	luteolin 7-O-beta-D-(6''-O-malonyl) glucopyranoside	534.42308	C24H22O14	Luteolin 7-O-(6''-malonylglucoside)	2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside	RNDGJCZQVKFBPI-ASDZUOGYSA-N	InChI=1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)/t17-,21-,22+,23-,24-/m1/s1		chebi:38083	chebi:22798		cas	98767-38-5;	;kegg	C10103;	;knapsack	C00001067;	;formula	C24H22O14;	;reaxys	6554098
chebi:78300				[8)-alpha-Neu5Ac-(2->]8		C88H138N8O65	InChI=1S/C88H138N8O65/c1-25(105)89-49-33(113)9-81(146,73(130)131)154-66(49)58(123)42(18-98)147-83(75(134)135)11-35(115)51(91-27(3)107)68(156-83)60(125)44(20-100)149-85(77(138)139)13-37(117)53(93-29(5)109)70(158-85)62(127)46(22-102)151-87(79(142)143)15-39(119)55(95-31(7)111)72(160-87)64(129)48(24-104)153-88(80(144)145)16-40(120)56(96-32(8)112)71(161-88)63(128)47(23-103)152-86(78(140)141)14-38(118)54(94-30(6)110)69(159-86)61(126)45(21-101)150-84(76(136)137)12-36(116)52(92-28(4)108)67(157-84)59(124)43(19-99)148-82(74(132)133)10-34(114)50(90-26(2)106)65(155-82)57(122)41(121)17-97/h33-72,97-104,113-129,146H,9-24H2,1-8H3,(H,89,105)(H,90,106)(H,91,107)(H,92,108)(H,93,109)(H,94,110)(H,95,111)(H,96,112)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)/t33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,81+,82+,83+,84+,85+,86+,87+,88+/m0/s1	USVNMTNBCWGUMX-RILGFENASA-N	[alpha-Neu5Ac-(2->8)]8	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O	2348.05190	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac	oligosialic acid (DP8)	alpha2--8 linked octasialic acid		chebi:61599		pmid	2410042;	;formula	C88H138N8O65
chebi:87457				alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-Glcp		alpha-L-Fuc-(1->3)-[alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->4)]-beta-D-Glc	CFAMAWVZEVLFJH-NHBZDWMBSA-N	InChI=1S/C30H52O24/c1-6-11(34)15(38)18(41)27(46-6)53-24-21(44)26(45)48-10(5-33)22(24)51-30-25(54-28-19(42)16(39)12(35)7(2)47-28)23(14(37)9(4-32)50-30)52-29-20(43)17(40)13(36)8(3-31)49-29/h6-45H,3-5H2,1-2H3/t6-,7-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-,28-,29+,30-/m0/s1	alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->4)]-beta-D-glucose	C30H52O24	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-beta-D-glucose	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)]-beta-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)]-beta-D-glucopyranose	alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)]-beta-D-Glcp	796.71950				pmid	25568069;	;formula	C30H52O24
chebi:3648				chlorpromazine N-oxide		C[N+](C)([O-])CCCN1c2ccccc2Sc2ccc(Cl)cc12	LFDFWIIFGRXCFR-UHFFFAOYSA-N	InChI=1S/C17H19ClN2OS/c1-20(2,21)11-5-10-19-14-6-3-4-7-16(14)22-17-9-8-13(18)12-15(17)19/h3-4,6-9,12H,5,10-11H2,1-2H3	334.86434	2-chloro-10-(3'-dimethyloxidoaminopropyl)phenothiazine	C17H19ClN2OS	[3-(2-chloro-10H-phenothiazin-10-yl)propyl]dimethylamine oxide	Chlorpromazine N-oxide				beilstein	1223987;	;kegg	C10966;	;formula	C17H19ClN2OS;	;cas	1672-76-0;	;reaxys	1223987;	;pmid	13893306	3266695	1763519	2327102
chebi:39148				trichostatin B		959.92596	C[C@@H](C(=O)c1ccc(cc1)N(C)C)\\C=C(C)\\C=C\\C(=O)NO[Fe](ONC(=O)\\C=C\\C(C)=C\\[C@@H](C)C(=O)c1ccc(cc1)N(C)C)ONC(=O)\\C=C\\C(C)=C\\[C@@H](C)C(=O)c1ccc(cc1)N(C)C	tris[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-(hydroxy-kappaO)-4,6-dimethyl-7-oxohepta-2,4-dienamidato-kappaO]iron	WTWHYHPOGZUENL-KZKGWZQBSA-N	InChI=1S/3C17H21N2O3.Fe/c3*1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4;/h3*5-11,13H,1-4H3,(H-,18,20,22);/q3*-1;+3/b3*10-5+,12-11+;/t3*13-;/m111./s1	C51H63FeN6O9				formula	C51H63FeN6O9
chebi:24041				flavin mononucleotide				chebi:37010	chebi:30527		formula	
chebi:67628				(-)-(7'S,8S,8'R)-4,4'-dihydroxy-3,3',5,5'-tetramethoxy-7',9-epoxylignan-9'-ol-7-one		434.43640	COc1cc(cc(OC)c1O)[C@H]1OC[C@H]([C@@H]1CO)C(=O)c1cc(OC)c(O)c(OC)c1	ANCVHDRNDJRUOT-DJEJFTSGSA-N	(4-hydroxy-3,5-dimethoxyphenyl)[(3S,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)tetrahydrofuran-3-yl]methanone	C22H26O9	InChI=1S/C22H26O9/c1-27-15-5-11(6-16(28-2)20(15)25)19(24)14-10-31-22(13(14)9-23)12-7-17(29-3)21(26)18(8-12)30-4/h5-8,13-14,22-23,25-26H,9-10H2,1-4H3/t13-,14+,22+/m0/s1		chebi:15734	chebi:76224	chebi:51681		pmid	21469695;	;formula	C22H26O9;	;reaxys	21559775
chebi:31928				O-Methyllycorenine		331.407	CO[C@H]1O[C@@H]2CC=C3CCN(C)[C@H]3[C@@H]2c2cc(OC)c(OC)cc12	C19H25NO4	ABEASKLJNCROIZ-AXUOBQJMSA-N	InChI=1S/C19H25NO4/c1-20-8-7-11-5-6-14-17(18(11)20)12-9-15(21-2)16(22-3)10-13(12)19(23-4)24-14/h5,9-10,14,17-19H,6-8H2,1-4H3/t14-,17-,18-,19+/m1/s1	O-Methyllycorenine				kegg	C12241;	;formula	C19H25NO4
chebi:3147				Boc-Asn-OPhNO2		IAPXDJMULQXGDD-NSHDSACASA-N	353.328	C15H19N3O7	InChI=1S/C15H19N3O7/c1-15(2,3)25-14(21)17-11(8-12(16)19)13(20)24-10-6-4-9(5-7-10)18(22)23/h4-7,11H,8H2,1-3H3,(H2,16,19)(H,17,21)/t11-/m0/s1	CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)Oc1ccc(cc1)[N+]([O-])=O	Boc-Asn-OPhNO2		chebi:46874		kegg	C02138;	;formula	C15H19N3O7
chebi:132774				roxadustat		YOZBGTLTNGAVFU-UHFFFAOYSA-N	FG-4592	C19H16N2O5	roxadustatum	O(C=1C=CC2=C(C1)C(=NC(=C2O)C(NCC(O)=O)=O)C)C=3C=CC=CC3	352.341	FG4592	FG 4592	InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)	N-[(4-hydroxy-1-methyl-7-phenoxyisoquinolin-3-yl)carbonyl]glycine	roxadustat		chebi:35618	chebi:16180		cas	808118-40-3;	;kegg	D10593;	;reaxys	23352808;	;formula	C19H16N2O5;	;pmid	26494833	26947173	26846333	27091985	27352308	27094610	26238121	27021233	26808067	26707978	27082295
chebi:46143				UDP-N-acetyl-alpha-muramoyl-L-alanyl-D-glutamic acid		InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1	C28H43N5O23P2	879.60844	OJZCATPXPWFLHF-HPUCEMLMSA-N	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O	URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE-D-GLUTAMATE		chebi:16970		drugbank	DB02314;	;pdbechem	UAG;	;kegg	C00692;	;knapsack	C00019578;	;formula	C28H43N5O23P2
chebi:79561				17-Methylandrost-5-ene-3beta,11beta,17beta-triol		InChI=1S/C20H32O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h4,13-17,21-23H,5-11H2,1-3H3/t13-,14-,15-,16-,17+,18-,19-,20-/m0/s1	320.46630	C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	C20H32O3	GKKUXCSIYRLCSI-AGVUXJGHSA-N				kegg	C15041;	;formula	C20H32O3
chebi:40371				9-HYDROXY-4-PHENYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE		328.32096	[H]Oc1c([H])c([H])c2n([H])c3c([H])c(-c4c([H])c([H])c([H])c([H])c4[H])c4C(=O)N([H])C(=O)c4c3c2c1[H]	9-HYDROXY-4-PHENYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE	9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione	IAUZTOZLTFSMIE-UHFFFAOYSA-N	C20H12N2O3	InChI=1S/C20H12N2O3/c23-11-6-7-14-13(8-11)16-15(21-14)9-12(10-4-2-1-3-5-10)17-18(16)20(25)22-19(17)24/h1-9,21,23H,(H,22,24,25)				lincs	LSM-3862;	;pdbechem	824;	;formula	C20H12N2O3
chebi:113249				2-chloro-N-[(methylcarbamoylamino)-sulfanylidenemethyl]benzamide		271.725	C10H10ClN3O2S	CNC(=O)NC(=S)NC(=O)C1=CC=CC=C1Cl	InChI=1S/C10H10ClN3O2S/c1-12-9(16)14-10(17)13-8(15)6-4-2-3-5-7(6)11/h2-5H,1H3,(H3,12,13,14,15,16,17)	APLGEAWUXWPDAF-UHFFFAOYSA-N				lincs	LSM-24660;	;formula	C10H10ClN3O2S
chebi:69859				Cosmosporaside E, (rel)-		BNBIPVQRFYGGRR-HIMNOAGTSA-N	InChI=1S/C39H68O16/c1-7-8-9-10-11-12-13-16-32(46)55-37-35(49)34(48)30(23-42)53-38(37)54-31(39(6,50)18-14-15-24(2)3)20-29(52-26(5)43)25(4)17-19-51-36(28(45)22-41)33(47)27(44)21-40/h11-12,15,17,27-31,33-38,40-42,44-45,47-50H,7-10,13-14,16,18-23H2,1-6H3/b12-11-,25-17+/t27-,28-,29+,30-,31+,33-,34-,35+,36-,37+,38+,39-/m1/s1	rel-3-O-[(2E,4S,6S,7R)-4-Acetoxy-6-({2-O-[(4Z)-4-decenoyl]-beta-D-mannopyranosyl}oxy)-7-hydroxy-3,7,11-trimethyl-2,10-dodecadien-1-yl]-D-mannitol	CCCCC\\C=C/CCC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H](C[C@H](OC(C)=O)C(\\C)=C\\CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO)[C@](C)(O)CCC=C(C)C	792.94760	C39H68O16				pmid	21682264;	;formula	C39H68O16
chebi:100181				N-[(2S,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxybenzamide		C31H34N4O6	558.626	PQVOHAVDCPBJEV-DLNIMUOOSA-N	InChI=1S/C31H34N4O6/c1-35-25-9-8-22(18-29(36)33-16-13-20-11-14-32-15-12-20)41-28(25)19-40-27-10-7-21(17-24(27)31(35)38)34-30(37)23-5-3-4-6-26(23)39-2/h3-7,10-12,14-15,17,22,25,28H,8-9,13,16,18-19H2,1-2H3,(H,33,36)(H,34,37)/t22-,25+,28-/m0/s1	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4OC)CC(=O)NCCC5=CC=NC=C5		chebi:22702		lincs	LSM-11558;	;formula	C31H34N4O6
chebi:86407				TDP-beta-L-rhamnose(2-)		DLZAXXFFRZYLDH-SIJAZLDASA-L	C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O	C16H24N2O16P2	TDP-rhammose(2-)	TDP-6-deoxy-beta-L-mannose(2-)	562.31420	InChI=1S/C16H26N2O16P2/c1-5-3-18(16(25)17-13(5)24)14-11(22)9(20)7(32-14)4-30-35(26,27)34-36(28,29)33-15-12(23)10(21)8(19)6(2)31-15/h3,6-12,14-15,19-23H,4H2,1-2H3,(H,26,27)(H,28,29)(H,17,24,25)/p-2/t6-,7+,8-,9+,10+,11+,12+,14+,15+/m0/s1				formula	C16H24N2O16P2
chebi:38509				3,5-dimethyl-4-(methylsulfanyl)phenol		3,5-dimethyl-4-(methylsulfanyl)phenol	C9H12OS	InChI=1S/C9H12OS/c1-6-4-8(10)5-7(2)9(6)11-3/h4-5,10H,1-3H3	CSc1c(C)cc(O)cc1C	4-(Methylthio)-3,5-xylenol	168.25698	JGFZITGNFAVSKU-UHFFFAOYSA-N	4-Methylthio-3,5-xylenol	4-(Methylthio)-3,5-dimethylphenol	3,5-Dimethyl-4-(methylthio)phenol		chebi:35683		cas	7379-51-3;	;formula	C9H12OS
chebi:97931				N-[(1R,3R,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide		InChI=1S/C29H34N2O6/c32-17-26-28-24(14-22(36-26)15-27(33)31-10-7-18-3-1-2-4-20(18)16-31)23-13-21(5-6-25(23)37-28)30-29(34)19-8-11-35-12-9-19/h1-6,13,19,22,24,26,28,32H,7-12,14-17H2,(H,30,34)/t22-,24-,26-,28+/m1/s1	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)N5CCC6=CC=CC=C6C5	506.591	C29H34N2O6	AJGJMULVCJFZBU-HXCADUBKSA-N				lincs	LSM-9310;	;formula	C29H34N2O6
chebi:99711				N-[(1S,3S,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C29H26F2N2O7/c30-17-2-4-22(31)16(7-17)12-32-27(35)11-19-10-21-20-9-18(3-6-23(20)40-28(21)26(13-34)39-19)33-29(36)15-1-5-24-25(8-15)38-14-37-24/h1-9,19,21,26,28,34H,10-14H2,(H,32,35)(H,33,36)/t19-,21-,26-,28+/m0/s1	C29H26F2N2O7	552.524	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=C(C=CC(=C6)F)F	JRAPIMFHFBSUKE-LSQWXYBESA-N				lincs	LSM-11090;	;formula	C29H26F2N2O7
chebi:20012				3-enoyl-CoA		3-enoyl-CoAs		chebi:51006		
chebi:81589				Jamaicamide A		InChI=1S/C27H36BrClN2O4/c1-21(12-14-23(20-29)10-5-4-8-17-28)9-6-7-11-25(32)30-18-16-24(35-3)19-27(34)31-22(2)13-15-26(31)33/h6,9,13,15,19-22H,4-5,7,10-12,14,16,18H2,1-3H3,(H,30,32)/b9-6+,23-20+,24-19+/t21?,22-/m0/s1	C27H36BrClN2O4	CO\\C(CCNC(=O)CC\\C=C\\C(C)CC\\C(CCCC#CBr)=C\\Cl)=C\\C(=O)N1[C@@H](C)C=CC1=O	NAIKIJSSBJHCBL-VIPNTUGYSA-N	567.94300		chebi:29348		kegg	C18212;	;formula	C27H36BrClN2O4
chebi:94718				1,2,2,6,6-pentamethylpiperidine		C10H21N	CC1(CCCC(N1C)(C)C)C	155.281	XULIXFLCVXWHRF-UHFFFAOYSA-N	InChI=1S/C10H21N/c1-9(2)7-6-8-10(3,4)11(9)5/h6-8H2,1-5H3				lincs	LSM-5789;	;formula	C10H21N
chebi:51301				acene-9,10-dinitrile		acene-9,10-dicarbonitrile	acene-9,10-dinitriles	9,10-dicyanoacenes		chebi:51297		formula	
chebi:82430				meta-Cresidine		m-Cresidine	InChI=1S/C8H11NO/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,9H2,1-2H3	CDGNLUSBENXDGG-UHFFFAOYSA-N	COc1ccc(N)c(C)c1	137.17900	C8H11NO	4-Methoxy-2-methyl-benzenamine		chebi:51683		cas	102-50-1;	;kegg	C19376;	;formula	C8H11NO
chebi:10121				Zizyphine A		611.773	NXCUAFMNFVTKHA-YEEQOOFQSA-N	InChI=1S/C33H49N5O6/c1-8-20(3)27(35-31(40)28(36(5)6)21(4)9-2)32(41)38-18-15-25-29(38)33(42)37-17-10-11-24(37)30(39)34-16-14-22-12-13-23(44-25)19-26(22)43-7/h12-14,16,19-21,24-25,27-29H,8-11,15,17-18H2,1-7H3,(H,34,39)(H,35,40)/b16-14-/t20-,21-,24-,25-,27-,28-,29-/m0/s1	C33H49N5O6	CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(\\C=C/NC(=O)[C@@H]4CCCN4C(=O)[C@@H]12)c(OC)c3	Zizyphine A		chebi:23449		cas	51059-42-8;	;kegg	C10015;	;knapsack	C00002010;	;formula	C33H49N5O6
chebi:31985				petunidin 3-O-beta-D-glucoside		2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-glucopyranoside	CCQDWIRWKWIUKK-QKYBYQKWSA-O	COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Petunidin 3-glucoside	479.41080	C22H23O12	InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1	Petunidin 3-O-beta-D-glucopyranoside		chebi:35618	chebi:22798		wikipedia	Petunidin-3-O-glucoside;	;kegg	C12139;	;hmdb	HMDB38097;	;formula	C22H23O12;	;lipid_maps_instance	LMPK12010349;	;cas	6988-81-4;	;reaxys	1613022;	;knapsack	C00006722
chebi:106647				2-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		PYPDZGGBRRHRLK-AXHZCLLHSA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3	C27H36N4O6	512.599	InChI=1S/C27H36N4O6/c1-18-14-31(26(33)13-20-8-6-7-11-28-20)19(2)16-37-23-12-21(29-25(32)17-35-4)9-10-22(23)27(34)30(3)15-24(18)36-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,29,32)/t18-,19-,24+/m0/s1		chebi:24995		lincs	LSM-18005;	;formula	C27H36N4O6
chebi:93245				6-[2-[5-(6-oxo-1-cyclohexa-2,4-dienylidene)-1,2,4-oxadiazolidin-3-ylidene]ethylidene]-1-cyclohexa-2,4-dienone		280.279	C1=CC(=CC=C2NC(=C3C=CC=CC3=O)ON2)C(=O)C=C1	C16H12N2O3	JLJMUOPXOWDRGC-UHFFFAOYSA-N	InChI=1S/C16H12N2O3/c19-13-7-3-1-5-11(13)9-10-15-17-16(21-18-15)12-6-2-4-8-14(12)20/h1-10,17-18H				lincs	LSM-3586;	;formula	C16H12N2O3
chebi:90316				gamma-aminoorceimine		C28H25N3O5	483.516	C=12C=C(C(=C(C1N=C3C(O2)=CC(C(=C3C)C4=C(C=C(C=C4C)O)O)=N)C)C=5C(=CC(=CC5C)O)O)N	trans-4,4'-(7-amino-3-imino-1,9-dimethyl-3H-phenoxazine-2,8-diyl)bis(5-methylbenzene-1,3-diol)	JAGGYJXPPMQTOZ-UHFFFAOYSA-N	InChI=1S/C28H25N3O5/c1-11-5-15(32)7-19(34)23(11)25-13(3)27-21(9-17(25)29)36-22-10-18(30)26(14(4)28(22)31-27)24-12(2)6-16(33)8-20(24)35/h5-10,29,32-35H,30H2,1-4H3		chebi:33272		reaxys	598830;	;formula	C28H25N3O5
chebi:64320				alverine(1+)		InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3/p+1	C20H28N	282.44300	ZPFXAOWNKLFJDN-UHFFFAOYSA-O	N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-aminium	CC[NH+](CCCc1ccccc1)CCCc1ccccc1				formula	C20H28N
chebi:76213				4-(21-amino-4,9,12-trioxo-16,19-dioxa-5,8,13-triazahenicos-1-yloxy)-malachite green cation		C39H55N6O6	CN(C)c1ccc(cc1)C(c1ccc(OCCCC(=O)NCCNC(=O)CCC(=O)NCCOCCOCCN)cc1)=C1C=CC(C=C1)=[N+](C)C	ZPWCOSMKGXFUAS-UHFFFAOYSA-O	InChI=1S/C39H54N6O6/c1-44(2)33-13-7-30(8-14-33)39(31-9-15-34(16-10-31)45(3)4)32-11-17-35(18-12-32)51-25-5-6-36(46)41-22-23-42-37(47)19-20-38(48)43-24-27-50-29-28-49-26-21-40/h7-18H,5-6,19-29,40H2,1-4H3,(H2-,41,42,43,46,47,48)/p+1	4-{[4-(21-amino-4,9,12-trioxo-16,19-dioxa-5,8,13-triazahenicos-1-yloxy)phenyl][4-(dimethylamino)phenyl]methylene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium	703.89060				pdb	4K3H;	;pmid	23978698;	;formula	C39H55N6O6
chebi:121089				3-nitro-N-(2-phenylethyl)-2-pyridinamine		C13H13N3O2	NYKXEFZUYFKCAW-UHFFFAOYSA-N	InChI=1S/C13H13N3O2/c17-16(18)12-7-4-9-14-13(12)15-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,14,15)	C1=CC=C(C=C1)CCNC2=C(C=CC=N2)[N+](=O)[O-]	243.262				lincs	LSM-32532;	;formula	C13H13N3O2
chebi:122498				N-[(2R,3R,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide		CSAZNKSAKUIKBW-UHOSZYNNSA-N	C1C[C@H]([C@@H](O[C@@H]1CCNS(=O)(=O)C2=CC=CC=C2)CO)NC(=O)C3=CN=CC=C3	419.496	InChI=1S/C20H25N3O5S/c24-14-19-18(23-20(25)15-5-4-11-21-13-15)9-8-16(28-19)10-12-22-29(26,27)17-6-2-1-3-7-17/h1-7,11,13,16,18-19,22,24H,8-10,12,14H2,(H,23,25)/t16-,18+,19-/m0/s1	C20H25N3O5S				lincs	LSM-33941;	;formula	C20H25N3O5S
chebi:71043				3-dehydrotetradecasphinganine		InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)13(15)12-16/h13,16H,2-12,15H2,1H3/t13-/m0/s1	C14 3-dehydrosphinganine	GFRQGVULYBEAES-ZDUSSCGKSA-N	CCCCCCCCCCCC(=O)[C@@H](N)CO	(2S)-2-amino-1-hydroxytetradecan-3-one	3-ketotetradecasphinganine	243.38560	C14H29NO2				formula	C14H29NO2
chebi:119168				LSM-30617		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@H](C)CO	536.684	LHOOKUAZFMTYME-VDWGHMIBSA-N	C30H36N2O5S	InChI=1S/C30H36N2O5S/c1-21-13-15-25(16-14-21)38(35,36)31(4)18-29-22(2)17-32(23(3)19-33)30(34)28-12-8-7-11-27(28)26-10-6-5-9-24(26)20-37-29/h5-16,22-23,29,33H,17-20H2,1-4H3/t22-,23-,29-/m1/s1		chebi:35358		lincs	LSM-30617;	;formula	C30H36N2O5S
chebi:111495				N-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		533.614	AVAQDGZIUQEYTO-WOGXIUBCSA-N	C26H32FN3O6S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	InChI=1S/C26H32FN3O6S/c1-16-13-30(17(2)15-31)26(33)22-12-20(28-25(32)18-4-5-18)8-11-23(22)36-24(16)14-29(3)37(34,35)21-9-6-19(27)7-10-21/h6-12,16-18,24,31H,4-5,13-15H2,1-3H3,(H,28,32)/t16-,17-,24+/m0/s1		chebi:35358		lincs	LSM-22951;	;formula	C26H32FN3O6S
chebi:34028				1,1,2-Triphenylpropane		C21H20	1,1,2-Triphenylpropane	InChI=1S/C21H20/c1-17(18-11-5-2-6-12-18)21(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,21H,1H3	272.384	CC(C(c1ccccc1)c1ccccc1)c1ccccc1	UVGJVHUDMMBHRM-UHFFFAOYSA-N				cas	94871-36-0;	;kegg	C14278;	;formula	C21H20
chebi:4575				Dihydromorphine		IJVCSMSMFSCRME-KBQPJGBKSA-N	Dihydromorphine	CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3CC[C@@H]4O)ccc5O	InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1	C17H21NO3	287.354				cas	509-60-4;	;kegg	C11782;	;formula	C17H21NO3
chebi:7447		chebi:44256		nafcillin		InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C(O)=O	nafcillin	GPXLMGHLHQJAGZ-JTDSTZFVSA-N	(2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	C21H22N2O5S	nafcilina	6-(2-ethoxy-1-naphthamido)penicillanic acid	(2-ethoxy-1-naphthalenyl)penicillin	nafcilline	nafcillinum	(2-ethoxy-1-naphthyl)penicillin	414.47500	naphcillin	6beta-(2-ethoxynaphthalene-1-carboxamido)-2,2-dimethylpenam-3alpha-carboxylic acid		chebi:17334		wikipedia	Nafcillin;	;beilstein	5405727;	;lincs	LSM-2402;	;kegg	C07250	D08242;	;formula	C21H22N2O5S;	;patent	US3157639	GB880400	US3506645;	;cas	147-52-4;	;drugbank	DB00607
chebi:21056				2-amino-2-deoxy-D-mannonic acid		N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O	195.17050	D-mannosaminic acid	C6H13NO6	(3R,4S,5R)-3,4,5,6-tetrahydroxy-L-norleucine	InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3+,4-,5-/m1/s1	2-amino-2-deoxy-D-mannonic acid	UFYKDFXCZBTLOO-KKQCNMDGSA-N		chebi:33776		reaxys	1726032;	;formula	C6H13NO6
chebi:95201				(2S,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2R,3R,6S)-3-amino-6-[1-(methylamino)ethyl]-2-oxanyl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol		InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9?,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20+,21+/m1/s1	CEAZRRDELHUEMR-VBJIZKLBSA-N	C21H43N5O7	477.596	CC([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)NC				lincs	LSM-6491;	;formula	C21H43N5O7
chebi:73476				3-alpha-D-glucuronosyl-2-[(10R)-10-methyloctadecanoyl]-1-palmitoyl-sn-glycerol		alpha-GlcA-DAG (C16:0/C19:0)	(2S)-2-{[(10R)-10-methyloctadecanoyl]oxy}-3-(palmitoyloxy)propyl alpha-D-glucopyranosiduronic acid	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)OC(=O)CCCCCCCC[C@H](C)CCCCCCCC	787.11530	InChI=1S/C44H82O11/c1-4-6-8-10-12-13-14-15-16-17-18-23-27-31-37(45)52-33-36(34-53-44-41(49)39(47)40(48)42(55-44)43(50)51)54-38(46)32-28-24-20-19-22-26-30-35(3)29-25-21-11-9-7-5-2/h35-36,39-42,44,47-49H,4-34H2,1-3H3,(H,50,51)/t35-,36-,39+,40+,41-,42+,44+/m1/s1	alpha-GlcA-DAG (C16:0/C19:0) from Mycobacterium smegmatis	C44H82O11	(2S)-3-(hexadecanoyloxy)-2-{[(10R)-10-methyloctadecanoyl]oxy}propyl alpha-D-glucopyranosiduronic acid	IGBSGSATGZRQHP-KZEZPSQDSA-N				pmid	21666690;	;formula	C44H82O11
chebi:107259				3-(4-fluorophenyl)-N-[[[oxo(2-pyrazinyl)methyl]hydrazo]-sulfanylidenemethyl]-2-propenamide		InChI=1S/C15H12FN5O2S/c16-11-4-1-10(2-5-11)3-6-13(22)19-15(24)21-20-14(23)12-9-17-7-8-18-12/h1-9H,(H,20,23)(H2,19,21,22,24)	345.353	JBZJSTRRKVRICQ-UHFFFAOYSA-N	C15H12FN5O2S	C1=CC(=CC=C1C=CC(=O)NC(=S)NNC(=O)C2=NC=CN=C2)F				lincs	LSM-18613;	;formula	C15H12FN5O2S
chebi:118662				N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]ethyl]-3-(1-piperidinyl)propanamide		462.583	InChI=1S/C24H38N4O5/c1-32-19-7-5-18(6-8-19)26-24(31)27-21-10-9-20(33-22(21)17-29)11-13-25-23(30)12-16-28-14-3-2-4-15-28/h5-8,20-22,29H,2-4,9-17H2,1H3,(H,25,30)(H2,26,27,31)/t20-,21-,22-/m1/s1	COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)CCN3CCCCC3	VIRGWJWOQCDSPY-YPAWHYETSA-N	C24H38N4O5				lincs	LSM-30111;	;formula	C24H38N4O5
chebi:85159				15-hydroxysolavetivone		C[C@@H]1CC(=O)C=C(CO)[C@]11CC[C@H](C1)C(C)=C	InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h7,11-12,16H,1,4-6,8-9H2,2-3H3/t11-,12-,15+/m1/s1	234.33400	C15H22O2	JPVDGXUSNAEUIC-JMSVASOKSA-N	oxysolavetivone	(2R,5S,10R)-6-(hydroxymethyl)-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-en-8-one		chebi:15734	chebi:3992		hmdb	HMDB34956;	;metacyc	CPD-4741;	;formula	C15H22O2;	;reaxys	5535361
chebi:7903		chebi:39715		pamidronate		(3-amino-1-hydroxypropane-1,1-diyl)bis(phosphonic acid)	235.06950	C3H11NO7P2	Pamidronic acid	PAMIDRONATE	Pamidronate		chebi:15732		cas	40391-99-9;	;pdbechem	210;	;kegg	D07281	C07395;	;formula	C3H11NO7P2	235.06950
chebi:91458				N-methyl-N-[4-[[6-[[1-(1-oxoprop-2-enyl)-3-piperidinyl]amino]-7H-purin-2-yl]amino]phenyl]propanamide		C23H28N8O2	InChI=1S/C23H28N8O2/c1-4-18(32)30(3)17-10-8-15(9-11-17)27-23-28-21-20(24-14-25-21)22(29-23)26-16-7-6-12-31(13-16)19(33)5-2/h5,8-11,14,16H,2,4,6-7,12-13H2,1,3H3,(H3,24,25,26,27,28,29)	CCC(=O)N(C)C1=CC=C(C=C1)NC2=NC3=C(C(=N2)NC4CCCN(C4)C(=O)C=C)NC=N3	OTPQDXLFXQGSHS-UHFFFAOYSA-N	448.522		chebi:35666		lincs	LSM-1215;	;formula	C23H28N8O2
chebi:3452				Casimiroin		C12H11NO4	COc1cc(=O)n(C)c2c3OCOc3ccc12	InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3	Casimiroin	DPXXJCMMMXZVSW-UHFFFAOYSA-N	233.221				cas	477-89-4;	;pdbechem	XM5;	;kegg	C10654;	;knapsack	C00002146;	;formula	C12H11NO4
chebi:51850				methyl pyruvate		Methylglyoxylic acid methyl ester	C4H6O3	COC(=O)C(C)=O	CWKLZLBVOJRSOM-UHFFFAOYSA-N	Methyl 2-oxopropionate	InChI=1S/C4H6O3/c1-3(5)4(6)7-2/h1-2H3	102.08864	methyl 2-oxopropanoate	Pyruvic acid, methyl ester		chebi:90320	chebi:25248		cas	600-22-6;	;beilstein	1361953;	;formula	C4H6O3
chebi:114173				(2R,3S)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(3-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		490.638	C29H38N4O3	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO	NDPUBMYQFYUKKS-XXAUWVGASA-N	InChI=1S/C29H38N4O3/c1-21-17-33(22(2)20-34)29(35)26-14-24(12-11-23-8-5-4-6-9-23)16-31-28(26)36-27(21)19-32(3)18-25-10-7-13-30-15-25/h7,10,13-16,21-23,27,34H,4-6,8-9,17-20H2,1-3H3/t21-,22+,27-/m0/s1		chebi:35618		lincs	LSM-25604;	;formula	C29H38N4O3
chebi:118145				N-[2-[(2R,5R,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide		InChI=1S/C18H25FN2O5S/c19-13-2-1-3-15(10-13)27(24,25)21-16-7-6-14(26-17(16)11-22)8-9-20-18(23)12-4-5-12/h1-3,10,12,14,16-17,21-22H,4-9,11H2,(H,20,23)/t14-,16-,17+/m1/s1	UXNIMKIHWHNNEY-OIISXLGYSA-N	400.467	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)C2CC2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	C18H25FN2O5S				lincs	LSM-29594;	;formula	C18H25FN2O5S
chebi:3299				Calactin		C29H40O9	C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1	InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1	Calactin	532.624	OWPWFVVPBYFKBG-SXDHXEJRSA-N		chebi:38092		cas	20304-47-6;	;kegg	C08854;	;knapsack	C00003608;	;formula	C29H40O9
chebi:18188		chebi:11043	chebi:18745	chebi:390	chebi:41058	chebi:6167		(S)-3-aminoisobutyrate		BETA-AMINO ISOBUTYRATE	(S)-3-Amino-isobutanoate	L-3-Amino-isobutyrate	L-3-Amino-isobutanoate	(2S)-3-amino-2-methylpropanoate	QCHPKSFMDHPSNR-VKHMYHEASA-M	L-3-aminoisobutyrate	102.11186	C4H8NO2	C[C@@H](CN)C([O-])=O	(S)-beta-aminoisobutyrate	InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1	(S)-3-Amino-2-methylpropanoate	(S)-3-Amino-isobutyrate		chebi:49096		pdbechem	BIB;	;kegg	C03284;	;formula	102.11186	C4H8NO2
chebi:113318				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		509.621	WYMIJPVEWZCEGL-LQWHRVPQSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)N=N2)[C@@H](C)CO	C23H35N5O6S	InChI=1S/C23H35N5O6S/c1-17-12-28(18(2)15-29)23(30)10-7-11-27-13-19(24-25-27)16-34-21(17)14-26(3)35(31,32)22-9-6-5-8-20(22)33-4/h5-6,8-9,13,17-18,21,29H,7,10-12,14-16H2,1-4H3/t17-,18+,21+/m1/s1		chebi:24995		lincs	LSM-24729;	;formula	C23H35N5O6S
chebi:97167				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-(4-oxazolylmethyl)-6-oxo-N-(phenylmethyl)-7-(3-pyridinyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C28H27N5O4	497.546	InChI=1S/C28H27N5O4/c34-15-23-22-14-32-24(9-8-21(28(32)36)19-7-4-10-29-12-19)25(22)33(13-20-16-37-17-31-20)26(23)27(35)30-11-18-5-2-1-3-6-18/h1-10,12,16-17,22-23,25-26,34H,11,13-15H2,(H,30,35)/t22-,23-,25+,26-/m1/s1	FQHAKQIPMBJGGK-VHCQPULKSA-N	C1[C@@H]2[C@H]([C@@H](N([C@@H]2C3=CC=C(C(=O)N31)C4=CN=CC=C4)CC5=COC=N5)C(=O)NCC6=CC=CC=C6)CO				lincs	LSM-8546;	;formula	C28H27N5O4
chebi:113052				N-(5-bromo-8-quinolinyl)-5-[(4-chloro-1-pyrazolyl)methyl]-2-furancarboxamide		431.671	C18H12BrClN4O2	CPKYQFBAOTXYCM-UHFFFAOYSA-N	C1=CC2=C(C=CC(=C2N=C1)NC(=O)C3=CC=C(O3)CN4C=C(C=N4)Cl)Br	InChI=1S/C18H12BrClN4O2/c19-14-4-5-15(17-13(14)2-1-7-21-17)23-18(25)16-6-3-12(26-16)10-24-9-11(20)8-22-24/h1-9H,10H2,(H,23,25)				lincs	LSM-24462;	;formula	C18H12BrClN4O2
chebi:51293				anthracene-2,3-dialdehyde		[H]C(=O)c1cc2cc3ccccc3cc2cc1C([H])=O	HTKKRNQMBYGFMV-UHFFFAOYSA-N	anthracene-2,3-dicarbaldehyde	2,3-Ada	InChI=1S/C16H10O2/c17-9-15-7-13-5-11-3-1-2-4-12(11)6-14(13)8-16(15)10-18/h1-10H	C16H10O2	2,3-anthracenedicarboxaldehyde	234.24940		chebi:51296		beilstein	4311457;	;cas	76197-35-8;	;formula	C16H10O2
chebi:34758				Fenoprop		Fenoprop	C9H7Cl3O3	ZLSWBLPERHFHIS-UHFFFAOYSA-N	269.509	2-(2,4,5-Trichlorophenoxy)propionic acid	Silvex	InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14)	CC(Oc1cc(Cl)c(Cl)cc1Cl)C(O)=O	2,4,5-TP		chebi:25384		cas	93-72-1;	;kegg	C14532;	;formula	C9H7Cl3O3
chebi:78963				ascr#25		(2E,14R)-14-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]pentadec-2-enoic acid	386.52280	InChI=1S/C21H38O6/c1-16(26-21-19(23)15-18(22)17(2)27-21)13-11-9-7-5-3-4-6-8-10-12-14-20(24)25/h12,14,16-19,21-23H,3-11,13,15H2,1-2H3,(H,24,25)/b14-12+/t16-,17+,18-,19-,21-/m1/s1	MTVUVHUAEUQKIN-YWWXTUTHSA-N	C[C@H](CCCCCCCCCC\\C=C\\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	C21H38O6	14R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-pentadecenoic acid		chebi:79020		cas	1355681-15-0;	;smid	ascr%2325%0D;	;pmid	19174521	22239548;	;formula	C21H38O6;	;reaxys	22233430
chebi:125131				4-[4-[(1R,5S)-3-(1,3-benzodioxol-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]-N,N-dimethylbenzamide		InChI=1S/C28H29N3O3/c1-30(2)28(32)22-10-6-20(7-11-22)19-4-8-21(9-5-19)27-23-15-31(16-24(27)29-23)14-18-3-12-25-26(13-18)34-17-33-25/h3-13,23-24,27,29H,14-17H2,1-2H3/t23-,24+,27?	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=CC6=C(C=C5)OCO6	BVKXLWVLEYIMKG-VKSRLUHHSA-N	C28H29N3O3	455.549				lincs	LSM-36593;	;formula	C28H29N3O3
chebi:108762				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide		InChI=1S/C30H43N3O6S/c1-21-17-33(22(2)20-34)30(35)26-11-8-12-27(31-40(36,37)25-15-13-24(38-4)14-16-25)29(26)39-28(21)19-32(3)18-23-9-6-5-7-10-23/h8,11-16,21-23,28,31,34H,5-7,9-10,17-20H2,1-4H3/t21-,22+,28+/m0/s1	573.746	VVRSDBHKTRDHNY-PFPZSTESSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	C30H43N3O6S		chebi:35358		lincs	LSM-20161;	;formula	C30H43N3O6S
chebi:39826				2-allylphenol		Oc1ccccc1CC=C	2-(prop-2-en-1-yl)phenol	QIRNGVVZBINFMX-UHFFFAOYSA-N	o-allylphenol	InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2	C9H10O	134.17510				cas	1745-81-9;	;pdbechem	2LP;	;cba	598986;	;formula	C9H10O;	;agr	IND43989513;	;drugbank	DB02534;	;reaxys	742121;	;pmid	24530843	16083132	19685448
chebi:58860				hydroxypyruvaldehyde phosphate(2-)		InChI=1S/C3H5O6P/c4-1-3(5)2-9-10(6,7)8/h1H,2H2,(H2,6,7,8)/p-2	NZAAQWRNVFEKME-UHFFFAOYSA-L	2,3-dioxopropyl phosphate	2-oxo-3-(phosphonatooxy)propanal	[H]C(=O)C(=O)COP([O-])([O-])=O	C3H3O6P	166.02610				beilstein	1874111;	;formula	C3H3O6P
chebi:92857				3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione		327.337	DQYBRTASHMYDJG-UHFFFAOYSA-N	InChI=1S/C20H13N3O2/c24-19-17(13-9-21-15-7-3-1-5-11(13)15)18(20(25)23-19)14-10-22-16-8-4-2-6-12(14)16/h1-10,21-22H,(H,23,24,25)	C20H13N3O2	C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54				lincs	LSM-3085;	;formula	C20H13N3O2
chebi:37473				(1R,2R)-1,2-dihydrophenanthrene-1,2-diol		InChI=1S/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14-/m1/s1	O[C@@H]1C=Cc2c(ccc3ccccc23)[C@H]1O	C14H12O2	FZOALBNXOKAOEW-ZIAGYGMSSA-N	212.24388	(1R,2R)-1,2-dihydrophenanthrene-1,2-diol		chebi:27038		beilstein	3133379;	;formula	C14H12O2
chebi:62239				3-hydroxydecanoyl-3-hydroxydecanoate		C20H37O5	3-hydroxydecanoyl-3-hydroxydecanoate	357.50480	3-hydroxydecanoyl-3-hydroxydecanoate(1-)	InChI=1S/C20H38O5/c1-3-5-7-9-11-13-17(21)15-20(24)25-18(16-19(22)23)14-12-10-8-6-4-2/h17-18,21H,3-16H2,1-2H3,(H,22,23)/p-1	ZFPAFAWFRTWCSK-UHFFFAOYSA-M	CCCCCCCC(O)CC(=O)OC(CCCCCCC)CC([O-])=O	3-[(3-hydroxydecanoyl)oxy]decanoate		chebi:36059		pmid	16535135;	;formula	C20H37O5
chebi:83740				alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc		C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]5[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@@H]4CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	C85H142N4O62	LewisLewisXF(3)	6-deoxy-alpha-L-galactopyranosyl-(1->1)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose	2212.02660	alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-N-acetyl-D-glucosamine	LPCUCHFZILHFBB-MEOASLCQSA-N	alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose	InChI=1S/C85H142N4O62/c1-18-39(103)49(113)57(121)78(129-18)143-64-32(14-96)138-75(37(88-23(6)100)67(64)146-81-60(124)52(116)43(107)26(8-90)133-81)149-70-54(118)45(109)28(10-92)135-83(70)128-17-34-47(111)69(148-84-71(55(119)46(110)29(11-93)136-84)150-76-38(89-24(7)101)68(147-82-61(125)53(117)44(108)27(9-91)134-82)65(33(15-97)139-76)144-79-58(122)50(114)40(104)19(2)130-79)72(151-77-56(120)42(106)25(102)16-127-77)85(140-34)141-62-30(12-94)137-74(35(48(62)112)86-21(4)98)142-63-31(13-95)132-73(126)36(87-22(5)99)66(63)145-80-59(123)51(115)41(105)20(3)131-80/h18-20,25-85,90-97,102-126H,8-17H2,1-7H3,(H,86,98)(H,87,99)(H,88,100)(H,89,101)/t18-,19-,20-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45+,46+,47+,48+,49+,50+,51+,52-,53-,54-,55-,56+,57-,58-,59-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69-,70-,71-,72-,73?,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85-/m0/s1	alpha-L-Fuc-(1->3)-[alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-D-GlcNAc				pmid	25240757;	;formula	C85H142N4O62
chebi:79262				bhos#24		(3R)-14-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxytetradecanoic acid	InChI=1S/C20H38O7/c1-15-17(22)14-18(23)20(27-15)26-12-10-8-6-4-2-3-5-7-9-11-16(21)13-19(24)25/h15-18,20-23H,2-14H2,1H3,(H,24,25)/t15-,16+,17+,18+,20+/m0/s1	390.51150	(3R)-14-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxymyristic acid	C[C@@H]1O[C@@H](OCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O	C20H38O7	OEUPNEHVNNGMKN-VAVNGKDRSA-N	3R-hydroxy-14-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-myristic acid	3R-hydroxy-14-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tetradecanoic acid		chebi:61355	chebi:25384		cas	1355682-80-2;	;smid	bhos%2324%0D;	;pmid	22239548;	;formula	C20H38O7;	;reaxys	22233446
chebi:57324				cinnamoyl-CoA(4-)		[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)c1ccccc1	benzylideneacetyl-CoA(4-)	beta-phenylacrylyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-phenylprop-2-enoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}	InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t19-,23-,24-,25+,29-/m1/s1	3-phenylacrylyl-CoA(4-)	cinnamoyl-coenzyme A(4-)	cinnamoyl-CoA tetraanion	JVNVHNHITFVWIX-FUEUKBNZSA-J	893.64600	C30H38N7O17P3S		chebi:58342		formula	C30H38N7O17P3S
chebi:105853				2-(2,5-difluorophenyl)-5-methyl-4-[[4-(2-pyrazinyl)-1-piperazinyl]methyl]oxazole		371.385	JCAIXRKQWLQDJH-UHFFFAOYSA-N	C19H19F2N5O	CC1=C(N=C(O1)C2=C(C=CC(=C2)F)F)CN3CCN(CC3)C4=NC=CN=C4	InChI=1S/C19H19F2N5O/c1-13-17(24-19(27-13)15-10-14(20)2-3-16(15)21)12-25-6-8-26(9-7-25)18-11-22-4-5-23-18/h2-5,10-11H,6-9,12H2,1H3				lincs	LSM-17214;	;formula	C19H19F2N5O
chebi:28297		chebi:24627	chebi:24626	chebi:5774		hydantoin-5-propionic acid		InChI=1S/C6H8N2O4/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)	OC(=O)CCC1NC(=O)NC1=O	172.13870	3-(2,5-dioxoimidazolidin-4-yl)propanoic acid	VWFWNXQAMGDPGG-UHFFFAOYSA-N	C6H8N2O4		chebi:25384		kegg	C05565;	;hmdb	HMDB01212;	;formula	C6H8N2O4;	;cas	5624-26-0;	;pmid	13960896	3760095	5835442;	;reaxys	83925
chebi:103351				N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		InChI=1S/C34H50N4O6/c1-23(2)35-34(42)36-28-15-16-30-29(19-28)33(41)38(25(4)22-39)20-24(3)31(43-17-11-10-12-26(5)44-30)21-37(6)32(40)18-27-13-8-7-9-14-27/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H2,35,36,42)/t24-,25+,26-,31-/m0/s1	610.785	IEZOTXDZAGKSTL-XZSHTLEFSA-N	C34H50N4O6	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3		chebi:24995		lincs	LSM-14695;	;formula	C34H50N4O6
chebi:82452				4,4'-Dimethylangelicin		ZUOUYRRXKPHFSV-UHFFFAOYSA-N	InChI=1S/C13H10O3/c1-7-5-11(14)16-13-9(7)3-4-10-12(13)8(2)6-15-10/h3-6H,1-2H3	C13H10O3	214.21670	Cc1coc2ccc3c(C)cc(=O)oc3c12				cas	22975-76-4;	;kegg	C19404;	;formula	C13H10O3
chebi:91263				disodium maleate		160.036	C(/C=C\\C([O-])=O)([O-])=O.[Na+].[Na+]	MSJMDZAOKORVFC-UAIGNFCESA-L	C4H2Na2O4	disodium (2Z)-but-2-enedioate	Maleic acid, disodium salt	InChI=1S/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/b2-1-;;	sodium maleate				cas	371-47-1;	;pmid	25515814	19425150	25986422	10952545;	;formula	C4H2Na2O4;	;reaxys	4212580
chebi:69141				20-methoxy-fijianolide A		544.67630	[H][C@]12CC=C[C@@]([H])(C\\C=C/C(=O)O[C@H]3C[C@@]([H])(O[C@]3(OC)\\C=C\\[C@@H]3CC(C)=CCO3)[C@@H](O)[C@@H](O)CC(=C)C[C@H](C)C1)O2	C31H44O8	SZVPVYZZKFBESC-ROKXZQSJSA-N	InChI=1S/C31H44O8/c1-20-12-14-36-24(16-20)11-13-31(35-4)28-19-27(39-31)30(34)26(32)18-22(3)15-21(2)17-25-9-5-7-23(37-25)8-6-10-29(33)38-28/h5-7,10-13,21,23-28,30,32,34H,3,8-9,14-19H2,1-2,4H3/b10-6-,13-11+/t21-,23-,24+,25-,26-,27+,28-,30-,31+/m0/s1		chebi:25106		pmid	22129061;	;formula	C31H44O8
chebi:82660				curvularol		InChI=1S/C15H22O4/c1-9-4-5-12(2)10(6-9)19-15(17)7-14(8-18-14)13(12,3)11(15)16/h6,10-11,16-17H,4-5,7-8H2,1-3H3/t10-,11?,12-,13+,14+,15-/m0/s1	266.33280	(2S,4S,5S,5aR,9aS,10S)-5,5a,8-trimethyl-5a,6,7,9a-tetrahydro-5H-spiro[2,5-methano[1]benzoxepine-4,2'-oxirane]-2,10(3H)-diol	CC1=C[C@@H]2O[C@@]3(O)C[C@@]4(CO4)[C@](C)(C3O)[C@@]2(C)CC1	SSTQGEBHEZQSQQ-HCKLQLJTSA-N	C15H22O4		chebi:133131	chebi:59780		cas	339293-67-3;	;knapsack	C00015733;	;formula	C15H22O4
chebi:76035				beta-L-rhamnofuranose		6-deoxy-beta-L-mannofuranose	164.15650	AFNUZVCFKQUDBJ-QYESYBIKSA-N	InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6-/m0/s1	C6H12O5	C[C@H](O)[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O		chebi:16935		formula	C6H12O5
chebi:130066				(6S,7S,8R)-8-(hydroxymethyl)-4-(1-oxopropyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C23H23N3O3/c1-2-21(28)25-13-19-23(20(15-27)26(19)22(29)14-25)18-9-7-16(8-10-18)5-6-17-4-3-11-24-12-17/h3-4,7-12,19-20,23,27H,2,13-15H2,1H3/t19-,20+,23+/m1/s1	389.448	HIXZTRBEXPKGLV-QTEQDKRBSA-N	CCC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4	C23H23N3O3				lincs	LSM-41617;	;formula	C23H23N3O3
chebi:31406				Citronellyl formate		C11H20O2	InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3	DZNVIZQPWLDQHI-UHFFFAOYSA-N	Citronellyl formate	184.276	CC(CCOC=O)CCC=C(C)C		chebi:33308		cas	105-85-1;	;kegg	C12295;	;formula	C11H20O2
chebi:115235				3-fluoro-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-11-19(27-23(29)17-6-5-7-18(25)10-17)8-9-20(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16-,22-/m1/s1	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C	C24H30FN3O4	443.512	DKOCUBLREHHOPE-XCGNWRKASA-N		chebi:24995		lincs	LSM-26693;	;formula	C24H30FN3O4
chebi:94071				7-hydroxy-2-(2-hydroxyphenyl)-1-benzopyran-4-one		InChI=1S/C15H10O4/c16-9-5-6-11-13(18)8-15(19-14(11)7-9)10-3-1-2-4-12(10)17/h1-8,16-17H	NUGPQONICGTVNA-UHFFFAOYSA-N	C15H10O4	C1=CC=C(C(=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O)O	254.238				lincs	LSM-4674;	;formula	C15H10O4
chebi:30154		chebi:41572	chebi:2151	chebi:12180		5beta-pregnane-3,20-dione		InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1	316.47760	(5BETA)-PREGNANE-3,20-DIONE	C21H32O2	5beta-dihydroprogesterone	XMRPGKVKISIQBV-XWOJZHJZSA-N	[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2	3,20-pregnanedione	5beta-pregnane-3,20-dione	5beta-Pregnane-3,20-dione		chebi:36885	chebi:47788		pdbechem	CI2;	;kegg	C05479;	;formula	C21H32O2;	;cas	128-23-4;	;drugbank	DB07557;	;pmid	11292466	12798477;	;reaxys	2058507
chebi:104545				1-[(4S,7S,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea		UCDDDGMWGBQWAH-DPOKWSEZSA-N	526.601	InChI=1S/C28H35FN4O5/c1-17-14-33(26(34)19-8-9-19)18(2)16-38-24-11-10-22(13-23(24)27(35)32(3)15-25(17)37-4)31-28(36)30-21-7-5-6-20(29)12-21/h5-7,10-13,17-19,25H,8-9,14-16H2,1-4H3,(H2,30,31,36)/t17-,18-,25+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4	C28H35FN4O5		chebi:24995		lincs	LSM-15909;	;formula	C28H35FN4O5
chebi:40851				(3E)-4-\{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino\}pent-3-en-1-yl trihydrogen diphosphate		(3E)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino}pent-3-en-1-yl trihydrogen diphosphate	[H]OP(=O)(O[H])O[P@](=O)(O[H])OC([H])([H])C([H])([H])C(\\[H])=C(/N([H])C([H])([H])c1c([H])nc(nc1N([H])[H])C([H])([H])[H])C([H])([H])[H]	InChI=1S/C11H20N4O7P2/c1-8(13-6-10-7-14-9(2)15-11(10)12)4-3-5-21-24(19,20)22-23(16,17)18/h4,7,13H,3,5-6H2,1-2H3,(H,19,20)(H2,12,14,15)(H2,16,17,18)/b8-4-	4-{[(4'-AMINO-2'-METHYLPYRIMIDIN-5'-YL)METHYL]AMINO}PENT-3-ENYL DIPHOSPHATE	382.24678	C11H20N4O7P2	DPGNBHAKLFOOJK-YWEYNIOJSA-N				pdbechem	AYD;	;formula	C11H20N4O7P2
chebi:130403				LSM-41952		XNACUZIZQDXWGE-HJOGWXRNSA-N	C25H30FN3O2	423.524	InChI=1S/C25H30FN3O2/c1-2-5-18-6-8-19(9-7-18)24-22-16-28(14-3-4-15-29(22)23(24)17-30)25(31)27-21-12-10-20(26)11-13-21/h2,5-13,22-24,30H,3-4,14-17H2,1H3,(H,27,31)/t22-,23-,24-/m0/s1	CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F				lincs	LSM-41952;	;formula	C25H30FN3O2
chebi:107670				4-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methylideneamino]butanamide		326.390	InChI=1S/C19H22N2O3/c1-23-17-12-10-15(11-13-17)6-5-9-19(22)21-20-14-16-7-3-4-8-18(16)24-2/h3-4,7-8,10-14H,5-6,9H2,1-2H3,(H,21,22)	C19H22N2O3	COC1=CC=C(C=C1)CCCC(=O)NN=CC2=CC=CC=C2OC	LSXYAGUSDHNGEN-UHFFFAOYSA-N		chebi:51683		lincs	LSM-19049;	;formula	C19H22N2O3
chebi:114816				LSM-26278		FXEKXDJWVVQJEU-QAPZTRRTSA-N	497.589	C1CC(C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C=CC5=CC=CC=C5)[C@H]3N2CC6=CN=CN=C6)CO	C29H31N5O3	InChI=1S/C29H31N5O3/c35-17-24-23-16-33-25(12-11-21(29(33)37)10-9-19-5-2-1-3-6-19)26(23)34(15-20-13-30-18-31-14-20)27(24)28(36)32-22-7-4-8-22/h1-3,5-6,9-14,18,22-24,26-27,35H,4,7-8,15-17H2,(H,32,36)/t23-,24-,26+,27-/m1/s1		chebi:22475		lincs	LSM-26278;	;formula	C29H31N5O3
chebi:128804				LSM-40356		InChI=1S/C25H30FN3O2/c1-2-5-18-6-8-19(9-7-18)24-22-16-28(14-3-4-15-29(22)23(24)17-30)25(31)27-21-12-10-20(26)11-13-21/h2,5-13,22-24,30H,3-4,14-17H2,1H3,(H,27,31)/t22-,23-,24+/m0/s1	C25H30FN3O2	423.524	XNACUZIZQDXWGE-KMDXXIMOSA-N	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F				lincs	LSM-40356;	;formula	C25H30FN3O2
chebi:84885				26-methyloctacosanoic acid		InChI=1S/C29H58O2/c1-3-28(2)26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29(30)31/h28H,3-27H2,1-2H3,(H,30,31)	JZQNTAVPVKXDHG-UHFFFAOYSA-N	CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	C29H58O2	26-methyloctacosanoic acid	438.76960		chebi:27283	chebi:39417	chebi:62499		reaxys	1802430;	;formula	C29H58O2
chebi:96952				3-(4-fluorophenyl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		InChI=1S/C23H33FN6O4/c1-16-11-30(17(2)14-31)22(32)5-4-10-29-12-20(26-27-29)15-34-21(16)13-28(3)23(33)25-19-8-6-18(24)7-9-19/h6-9,12,16-17,21,31H,4-5,10-11,13-15H2,1-3H3,(H,25,33)/t16-,17-,21+/m1/s1	C23H33FN6O4	476.545	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)F)N=N2)[C@H](C)CO	IBNJZESYQXVKKB-LZJOCLMNSA-N		chebi:24995		lincs	LSM-8331;	;formula	C23H33FN6O4
chebi:106628				2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C27H36N4O6/c1-18-14-31(26(33)13-20-8-6-7-11-28-20)19(2)16-37-23-12-21(29-25(32)17-35-4)9-10-22(23)27(34)30(3)15-24(18)36-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,29,32)/t18-,19-,24+/m1/s1	C27H36N4O6	512.599	PYPDZGGBRRHRLK-IECBHUPTSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CC=CC=N3		chebi:24995		lincs	LSM-17986;	;formula	C27H36N4O6
chebi:5412				gluconapoleiferin(1-)		C12H20NO10S2	Gluconapoleiferin	InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/p-1/t6?,7-,9-,10+,11-,12+/m1/s1	2-hydroxy-4-pentenylglucosinolate	ZEGLQSKFSKZGRO-IAYUFQOSSA-M	2-hydroxypent-4-enylglucosinolate	402.41994	OC[C@H]1O[C@@H](SC(CC(O)CC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O	1-S-[3-hydroxy-N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose		chebi:62663		cas	19764-03-5;	;kegg	C08416;	;formula	C12H20NO10S2
chebi:113827				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	C29H45N3O5	515.686	QPEXUVZRKHXLPB-ISJBWFOZSA-N	InChI=1S/C29H45N3O5/c1-20-16-32(21(2)19-33)29(35)24-10-7-11-25(30-28(34)23-12-14-36-15-13-23)27(24)37-26(20)18-31(3)17-22-8-5-4-6-9-22/h7,10-11,20-23,26,33H,4-6,8-9,12-19H2,1-3H3,(H,30,34)/t20-,21-,26+/m0/s1				lincs	LSM-25259;	;formula	C29H45N3O5
chebi:65213				2-acyl-sn-glycero-3-phosphoethanolamine zwitterion		lyso PE	2-acyl-lysophosphatidylethanolamine zwitterion	[NH3+]CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O	2-acyl-sn-glycero-3-phosphoethanolamine	C6H13NO7PR		chebi:67274	chebi:78200		formula	C6H13NO7PR
chebi:77887				delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside(2-)		O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@@H]1O	FNFHDAUGLIPVPU-XQKZCQIMSA-L	delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside	C24H20O15	548.40770	InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p-2/t16-,20-,21+,22-,24-/m1/s1	5,7-dioxido-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside				formula	C24H20O15
chebi:46816		chebi:25596	chebi:31032		norreticuline		FVEMXQCEJGGXJB-UHFFFAOYSA-N	InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3	Norreticuline	315.36368	(R,S)-Norreticuline	COc1ccc(CC2NCCc3cc(OC)c(O)cc23)cc1O	1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol	C18H21NO4				cas	13168-51-9;	;beilstein	1550529;	;kegg	C12329;	;formula	C18H21NO4
chebi:119950				2-(3-methoxyphenyl)-3,5,6,7,8,9-hexahydrocyclohepta[2,3]thieno[2,4-b]pyrimidin-4-one		COC1=CC=CC(=C1)C2=NC3=C(C4=C(S3)CCCCC4)C(=O)N2	InChI=1S/C18H18N2O2S/c1-22-12-7-5-6-11(10-12)16-19-17(21)15-13-8-3-2-4-9-14(13)23-18(15)20-16/h5-7,10H,2-4,8-9H2,1H3,(H,19,20,21)	C18H18N2O2S	326.414	OHQNHGDOKOMLFS-UHFFFAOYSA-N				lincs	LSM-31393;	;formula	C18H18N2O2S
chebi:78492				diallyl trisulfide		diallyltrisulfane	(CH2=CHCH2S)2S	178.33900	C=CCSSSCC=C	UBAXRAHSPKWNCX-UHFFFAOYSA-N	di-2-propenyl trisulfide	DATS	InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2	C6H10S3	allyl trisulfide		chebi:78493		wikipedia	Diallyl_trisulfide;	;hmdb	HMDB31154;	;formula	C6H10S3;	;cas	2050-87-5;	;pmid	24295472	22578287	5135721	23412769	24084732	22919419	22137902	23811270	8024350	24460275	23859039	24309133	11020449	24440170	24788927	10757551	22736270	24489685	24557053	22595511	9654398	23073793	22525868	24487688	22020565	24415872	22143535	3791995	23430952	23139364	23453443;	;reaxys	1745734
chebi:106497				1-(3-fluorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		BDMDWUGESBMSSG-RHGYRFJNSA-N	CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C	514.590	InChI=1S/C27H35FN4O5/c1-6-25(33)32-14-17(2)24(36-5)15-31(4)26(34)22-11-10-21(13-23(22)37-16-18(32)3)30-27(35)29-20-9-7-8-19(28)12-20/h7-13,17-18,24H,6,14-16H2,1-5H3,(H2,29,30,35)/t17-,18+,24-/m0/s1	C27H35FN4O5		chebi:24995		lincs	LSM-17855;	;formula	C27H35FN4O5
chebi:113711				1-[[(2S,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		XZXNUYDCQDAXAA-FRQCXROJSA-N	C22H36N4O4	InChI=1S/C22H36N4O4/c1-14(2)23-22(29)25(7)12-19-15(3)11-26(16(4)13-27)21(28)17-9-8-10-18(24(5)6)20(17)30-19/h8-10,14-16,19,27H,11-13H2,1-7H3,(H,23,29)/t15-,16+,19+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	420.546		chebi:23665		lincs	LSM-25143;	;formula	C22H36N4O4
chebi:110192				N-[4-(benzenesulfonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide		LJLXQHHFAKVTNP-UHFFFAOYSA-N	InChI=1S/C16H14F3NO4S/c1-15(22,16(17,18)19)14(21)20-11-7-9-13(10-8-11)25(23,24)12-5-3-2-4-6-12/h2-10,22H,1H3,(H,20,21)	373.349	CC(C(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2)(C(F)(F)F)O	C16H14F3NO4S		chebi:13248		lincs	LSM-21639;	;formula	C16H14F3NO4S
chebi:113473				(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)8-5-9-31-13-21(28-29-31)16-35-22(17)14-30(3)12-19-6-4-7-20(10-19)24(25,26)27/h4,6-7,10,13,17-18,22,33H,5,8-9,11-12,14-16H2,1-3H3/t17-,18-,22+/m0/s1	KWAFQNIHTBJTFB-NPPFBWRTSA-N	C24H34F3N5O3	497.555	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-24880;	;formula	C24H34F3N5O3
chebi:96012				(2R)-4-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-3-butyn-2-ol		562.722	AXBJPSYRCLUHNL-XDAUYTPDSA-N	C32H38N2O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C32H38N2O5S/c1-23-19-34(24(2)22-35)40(37,38)32-17-14-26(11-10-25(3)36)18-30(32)39-31(23)21-33(4)20-27-12-15-29(16-13-27)28-8-6-5-7-9-28/h5-9,12-18,23-25,31,35-36H,19-22H2,1-4H3/t23-,24+,25-,31-/m1/s1				lincs	LSM-7391;	;formula	C32H38N2O5S
chebi:95973				N-[[(2S,3R)-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyrazinecarboxamide		InChI=1S/C26H28FN5O4/c1-16-13-32(17(2)15-33)25(34)20-10-18(19-6-4-5-7-21(19)27)11-30-24(20)36-23(16)14-31(3)26(35)22-12-28-8-9-29-22/h4-12,16-17,23,33H,13-15H2,1-3H3/t16-,17-,23-/m1/s1	493.531	YCBIAWRDDHRJGU-SEPYTNNBSA-N	C26H28FN5O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)C4=NC=CN=C4)[C@H](C)CO				lincs	LSM-7352;	;formula	C26H28FN5O4
chebi:132860				viscumneoside VI		homoeriodictyol-7-O-(6''-O-acetyl)-beta-D-glucopyranoside	OC=1C=CC(=CC1OC)[C@H]2OC3=CC(=CC(=C3C(C2)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(C)=O)O)O)O	GPCKIXOOCSOBEC-AKRDZZKRSA-N	C24H26O12	506.457	(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-acetyl-beta-D-glucopyranoside	InChI=1S/C24H26O12/c1-10(25)33-9-19-21(29)22(30)23(31)24(36-19)34-12-6-14(27)20-15(28)8-16(35-18(20)7-12)11-3-4-13(26)17(5-11)32-2/h3-7,16,19,21-24,26-27,29-31H,8-9H2,1-2H3/t16-,19+,21+,22-,23+,24+/m0/s1		chebi:133718	chebi:72730	chebi:22798	chebi:47622		cas	118985-26-5;	;lipid_maps_instance	LMPK12140436;	;knapsack	C00008442;	;formula	C24H26O12;	;pmid	3254039
chebi:6991				Montanol		C21H36O4	CFWFJIRDZVFKJB-GRZKGYEASA-N	CC(C)C(\\C)=C\\C(=O)[C@H](C)CCC[C@]1(C)OC\\C(CC[C@H]1O)=C\\CO	Montanol	InChI=1S/C21H36O4/c1-15(2)17(4)13-19(23)16(3)7-6-11-21(5)20(24)9-8-18(10-12-22)14-25-21/h10,13,15-16,20,22,24H,6-9,11-12,14H2,1-5H3/b17-13+,18-10+/t16-,20-,21+/m1/s1	352.509				cas	71117-50-5;	;kegg	C09137;	;knapsack	C00003457;	;formula	C21H36O4
chebi:100971				LSM-12344		VLQJEDUGSYPRCL-KAKDDGLXSA-N	460.523	C27H28N2O5	COC1=CC=CC=C1C2=CC=C3[C@H]4[C@H]([C@@H]([C@H](N4CC5=CC=CC=C5)CN3C2=O)CO)C(=O)OC	InChI=1S/C27H28N2O5/c1-33-23-11-7-6-10-18(23)19-12-13-21-25-24(27(32)34-2)20(16-30)22(15-29(21)26(19)31)28(25)14-17-8-4-3-5-9-17/h3-13,20,22,24-25,30H,14-16H2,1-2H3/t20-,22-,24+,25+/m1/s1				lincs	LSM-12344;	;formula	C27H28N2O5
chebi:85945				2-methylpentadec-2-enoyl-CoA		2-methyl-2,3-dehydropentadecenoyl-CoA	CCCCCCCCCCCCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C37H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)36(49)65-20-19-39-27(45)17-18-40-34(48)31(47)37(3,4)22-58-64(55,56)61-63(53,54)57-21-26-30(60-62(50,51)52)29(46)35(59-26)44-24-43-28-32(38)41-23-42-33(28)44/h16,23-24,26,29-31,35,46-47H,5-15,17-22H2,1-4H3,(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,29-,30-,31+,35-/m1/s1	WNGGEBDAVYDQDR-UOCZADIYSA-N	C37H64N7O17P3S	2-methyl-2-pentadecenoyl-coenzyme A	2-methyl-2-pentadecenoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylpentadec-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}	2-methylpentadec-2-enoyl-coenzyme A	2-methyl-2,3-dehydropentadecenoyl-coenzyme A	1003.92700		chebi:15469	chebi:85944		formula	C37H64N7O17P3S
chebi:96938				(8R,9R)-9-[(dimethylamino)methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C)N=N2)[C@H](C)CO	InChI=1S/C17H31N5O3/c1-13-8-22(14(2)11-23)17(24)6-5-7-21-9-15(18-19-21)12-25-16(13)10-20(3)4/h9,13-14,16,23H,5-8,10-12H2,1-4H3/t13-,14-,16+/m1/s1	353.460	C17H31N5O3	WAHUPRWPWKVPJH-FMKPAKJESA-N		chebi:24995		lincs	LSM-8317;	;formula	C17H31N5O3
chebi:95482				N-[[(2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		InChI=1S/C26H32N4O5/c1-17-14-30(18(2)16-31)26(34)22-11-21(6-5-19(3)32)13-28-25(22)35-23(17)15-29(4)24(33)12-20-7-9-27-10-8-20/h7-11,13,17-19,23,31-32H,12,14-16H2,1-4H3/t17-,18-,19-,23+/m1/s1	XXZIILLLBOPLBY-ZQAYVECASA-N	480.557	C26H32N4O5	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@H]1CN(C)C(=O)CC3=CC=NC=C3)[C@H](C)CO		chebi:35618		lincs	LSM-6861;	;formula	C26H32N4O5
chebi:115033				N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide		CS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)CCC(=O)C3=CC=CS3	SSAYLFVGTIMJLI-UHFFFAOYSA-N	InChI=1S/C16H14N2O4S3/c1-25(21,22)10-4-5-11-14(9-10)24-16(17-11)18-15(20)7-6-12(19)13-3-2-8-23-13/h2-5,8-9H,6-7H2,1H3,(H,17,18,20)	C16H14N2O4S3	394.492				lincs	LSM-26495;	;formula	C16H14N2O4S3
chebi:115059				N-(2-hydroxyethyl)-3-methyl-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxamide		C18H17N3O3	323.347	InChI=1S/C18H17N3O3/c1-11-2-5-16-13(8-11)10-24-18-14-4-3-12(17(23)19-6-7-22)9-15(14)20-21(16)18/h2-5,8-9,22H,6-7,10H2,1H3,(H,19,23)	CC1=CC2=C(C=C1)N3C(=C4C=CC(=CC4=N3)C(=O)NCCO)OC2	JEHKCBWUXXZVBG-UHFFFAOYSA-N				lincs	LSM-26521;	;formula	C18H17N3O3
chebi:59401				S. flexneri serotype 5a O-specific polysaccharide		C32H53NO22	S. flexneri serotype 5a O-PS repeating unit	803.75670	[2)-alpha-L-Rhap-(1->2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->]n	[2)-alpha-L-Rha-(1->2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->]n	Shigella flexneri serotype 5a O-specific polysaccharide				pmid	2424840;	;formula	C32H53NO22
chebi:26271				proline		DL-Proline	ONIBWKKTOPOVIA-UHFFFAOYSA-N	OC(=O)C1CCCN1	C5H9NO2	Prolin	pyrrolidine-2-carboxylic acid	proline	Hpro	115.13050	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)	prolina		chebi:33704		wikipedia	Proline;	;beilstein	80809;	;kegg	C16435;	;gmelin	26927;	;formula	C5H9NO2;	;cas	609-36-9;	;reaxys	80809;	;pmid	21903295	21400017	22280966	22770225	16534801	22264337
chebi:106512				2-methoxy-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		499.560	C25H33N5O6	QEZINBTXCCLULH-JKSBSHDWSA-N	InChI=1S/C25H33N5O6/c1-16-12-30(25(33)20-11-26-8-9-27-20)17(2)14-36-21-7-6-18(28-23(31)15-34-4)10-19(21)24(32)29(3)13-22(16)35-5/h6-11,16-17,22H,12-15H2,1-5H3,(H,28,31)/t16-,17+,22-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=NC=CN=C3		chebi:24995		lincs	LSM-17870;	;formula	C25H33N5O6
chebi:103039				N-[(3,4-dichlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]acetamide		InChI=1S/C23H27Cl2N3O5/c1-32-20-5-3-2-4-18(20)27-23(31)28-19-9-7-15(33-21(19)13-29)11-22(30)26-12-14-6-8-16(24)17(25)10-14/h2-6,8,10,15,19,21,29H,7,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t15-,19-,21+/m1/s1	C23H27Cl2N3O5	496.384	XCDRDXJNPKYISK-VMRPVKRXSA-N	COC1=CC=CC=C1NC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl				lincs	LSM-14385;	;formula	C23H27Cl2N3O5
chebi:88503				PS(18:3(9Z,12Z,15Z)/18:0)		Phosphatidylserine(36:3)	PS(36:3)	PSer(36:3)	[H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N	InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,38-39H,3-4,6,8-10,12,14-16,18,20-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,13-11-,19-17-/t38-,39+/m1/s1	PS(18:3w3/18:0)	Phosphatidylserine(18:3/18:0)	Phosphatidylserine(18:3n3/18:0)	PSer(18:3n3/18:0)	Phosphatidylserine(18:3w3/18:0)	PSer(18:3w3/18:0)	1-a-Linolenoyl-2-stearoyl-sn-glycero-3-phosphoserine	PSer(18:3/18:0)	786.029	(2S)-2-amino-3-({hydroxy[(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid	1-alpha-Linolenoyl-2-stearoyl-sn-glycero-3-phosphoserine	C42H76NO10P	DBFYXFUOCIHCAH-YHTHSIKYSA-N	PS(18:3/18:0)	PS(18:3n3/18:0)		chebi:18303		hmdb	HMDB12411;	;pmid	20671299;	;formula	C42H76NO10P
chebi:123454				2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[oxo(pyridin-4-yl)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid		InChI=1S/C14H16N2O5/c17-8-12-11(2-1-10(21-12)7-13(18)19)16-14(20)9-3-5-15-6-4-9/h1-6,10-12,17H,7-8H2,(H,16,20)(H,18,19)/t10-,11+,12-/m0/s1	IZKTYYLZYIIGGX-TUAOUCFPSA-N	C14H16N2O5	C1=C[C@H]([C@@H](O[C@@H]1CC(=O)O)CO)NC(=O)C2=CC=NC=C2	292.288		chebi:26420	chebi:33859		lincs	LSM-34896;	;formula	C14H16N2O5
chebi:123906				4-chloro-N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	InChI=1S/C26H34ClN3O5S/c1-17-13-30(18(2)16-31)26(32)22-5-4-6-23(28-36(33,34)21-11-9-20(27)10-12-21)25(22)35-24(17)15-29(3)14-19-7-8-19/h4-6,9-12,17-19,24,28,31H,7-8,13-16H2,1-3H3/t17-,18-,24+/m1/s1	536.085	C26H34ClN3O5S	QGNVKOPRWJDOFN-GGUMNFRJSA-N		chebi:35358		lincs	LSM-35348;	;formula	C26H34ClN3O5S
chebi:98254				N-cyclobutyl-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetamide		391.462	OPNJNCHASNUPJL-RCCFBDPRSA-N	COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)NC3CCC3	InChI=1S/C20H29N3O5/c1-27-15-7-5-14(6-8-15)22-20(26)23-17-10-9-16(28-18(17)12-24)11-19(25)21-13-3-2-4-13/h5-8,13,16-18,24H,2-4,9-12H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17+,18+/m0/s1	C20H29N3O5				lincs	LSM-9633;	;formula	C20H29N3O5
chebi:106088				N-[[(2S,3S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide		RCWBPICPBWJXDU-BPYKYCOYSA-N	C28H36N4O4	492.611	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)C(=O)CC3=CC=CC=C3)[C@H](C)CO	InChI=1S/C28H36N4O4/c1-20-17-32(21(2)19-33)28(35)24-14-23(12-9-13-30(3)4)16-29-27(24)36-25(20)18-31(5)26(34)15-22-10-7-6-8-11-22/h6-8,10-11,14,16,20-21,25,33H,13,15,17-19H2,1-5H3/t20-,21+,25+/m0/s1		chebi:22160		lincs	LSM-17449;	;formula	C28H36N4O4
chebi:19577				2-fluorobenzoic acid		140.11180	OC(=O)c1ccccc1F	2-Fluorobenzoic acid	C7H5FO2	2-fluorobenzoic acid	NSTREUWFTAOOKS-UHFFFAOYSA-N	ortho-Fluorobenzoic acid	InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)	o-Fluorobenzoic acid		chebi:70862	chebi:24071		cas	445-29-4;	;kegg	C02359;	;formula	C7H5FO2;	;beilstein	971265;	;pmid	5702050;	;reaxys	971265
chebi:60540				coenzyme F430(5-)		C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34NC(=O)C[C@@]3(C)[C@H](CCC([O-])=O)C(\\C=C3\\[C@@H](CC([O-])=O)[C@H](CCC([O-])=O)\\C(N3[Ni])=C3C(=O)CC[C@H]5[C@H](CC([O-])=O)[C@@H](CC1=N2)N=C/35)=N4	factor F430 penta-anion	InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27H,3-12,14-17H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61);/q;+1/p-6/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1	C42H46N6NiO13	coenzyme F430	CSIZETLYBMWYQA-SXMZNAGASA-H	901.54040	factor F430(5-)	F(430) penta-anion	coenzyme F430 penta-anion		chebi:35755		formula	C42H46N6NiO13
chebi:79329				glucocochlearin		InChI=1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/b12-10-/t5?,6-,7-,8+,9-,11+/m1/s1	375.418	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/C(CC)C	1-S-[(1Z)-2-methyl-N-(sulfooxy)butanimidoyl]-1-thio-beta-D-glucopyranose	TUSWQPFNQXCPGB-ANPCENJRSA-N	C11H21NO9S2		chebi:79327		pmid	22162169	16764844	22779710;	;kegg	C08407;	;knapsack	C00001468;	;formula	C11H21NO9S2;	;reaxys	8935270
chebi:91714				LSM-1568		DEQITUUQPICUMR-UHFFFAOYSA-N	C35H41N5O5	CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C	611.732	InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)				lincs	LSM-1568;	;formula	C35H41N5O5
chebi:94053				N'-cyclopentyl-N'-(2-furanylmethyl)propane-1,3-diamine		C13H22N2O	QJLUAFKAADLDRO-UHFFFAOYSA-N	222.327	InChI=1S/C13H22N2O/c14-8-4-9-15(12-5-1-2-6-12)11-13-7-3-10-16-13/h3,7,10,12H,1-2,4-6,8-9,11,14H2	C1CCC(C1)N(CCCN)CC2=CC=CO2		chebi:18000		lincs	LSM-4653;	;formula	C13H22N2O
chebi:88875				TG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:2(11Z,14Z))[iso3]		C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O	TG(18:2w6/18:2w6/20:2w6)	TG(18:2/18:2/20:2)	Tracylglycerol(18:2/18:2/20:2)	Triacylglycerol	C59H102O6	Tracylglycerol(56:6)	Tracylglycerol(18:2w6/18:2w6/20:2w6)	TAG(18:2n6/18:2n6/20:2n6)	TG(18:2n6/18:2n6/20:2n6)	TG(56:6)	ZTNDRFCABXFVMY-WJTCTALZSA-N	TAG(18:2w6/18:2w6/20:2w6)	InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16-21,25-28,30-31,56H,4-15,22-24,29,32-55H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,30-26-,31-27-/t56-/m1/s1	1-Linoleoyl-2-linoleoyl-3-eicosadienoyl-glycerol	TAG(56:6)	Tracylglycerol(18:2n6/18:2n6/20:2n6)	TAG(18:2/18:2/20:2)	907.440	(2S)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate	Triglyceride		chebi:17855		hmdb	HMDB10491;	;pmid	20671299;	;formula	C59H102O6
chebi:69027				berkeleyone C		InChI=1S/C26H34O7/c1-14(2)16-9-12-24(6)17(22(16,4)11-10-18(27)28)13-23(5)15(3)26(24,21(31)33-8)20(30)25(7,32)19(23)29/h9,17,32H,1,3,10-13H2,2,4-8H3,(H,27,28)/t17-,22+,23+,24-,25-,26-/m0/s1	C26H34O7	458.54400	HBZLILHFZMWEGE-QFRJCEMRSA-N	COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@](C)(CCC(O)=O)C(=CC[C@]13C)C(C)=C)C(=O)[C@](C)(O)C2=O	rel-3-[(1S,4aS,5R,7S,9R,10aS)-7-hydroxy-5-(methoxycarbonyl)-1,4a,7,9-tetramethyl-11-methylidene-6,8-dioxo-2-(prop-1-en-2-yl)-1,4,4a,5,6,7,8,9,10,10a-decahydro-5,9-methanobenzo[8]annulen-1-yl]propanoic acid		chebi:25248	chebi:36244	chebi:36130	chebi:67265	chebi:26878		pmid	21916432;	;formula	C26H34O7;	;reaxys	21969352
chebi:80750				Ginkgolide M		InChI=1S/C20H24O10/c1-5-6-8(27-13(5)24)10(22)19-12-7(21)9(17(2,3)4)18(19)11(23)14(25)29-16(18)30-20(6,19)15(26)28-12/h5-12,16,21-23H,1-4H3/t5-,6-,7+,8+,9-,10-,11-,12+,16-,18?,19?,20+/m0/s1	KDKROYXEHCYLJQ-DYXVGVPESA-N	424.39860	C[C@H]1[C@H]2[C@@H](OC1=O)C(O)C13[C@@H]4OC(=O)[C@]21O[C@@H]1OC(=O)C(O)C31[C@@H]([C@H]4O)C(C)(C)C	C20H24O10		chebi:49193		cas	15291-78-8;	;kegg	C16816;	;formula	C20H24O10
chebi:95476				1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C33H43N5O4/c1-6-16-35-33(40)36-27-14-15-30-28(18-27)32(39)37(4)21-31(41-5)23(2)19-38(24(3)22-42-30)20-25-10-12-26(13-11-25)29-9-7-8-17-34-29/h7-15,17-18,23-24,31H,6,16,19-22H2,1-5H3,(H2,35,36,40)/t23-,24-,31-/m0/s1	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C	C33H43N5O4	573.727	DHPIXDXHWYRYQT-MKGJDZFWSA-N		chebi:24995		lincs	LSM-6855;	;formula	C33H43N5O4
chebi:90290				pacein		C1(=C(C=C(C=C1C)O)O)NC2=C(C3=C4C(=C(NC5=C(C=C(C=C5C)O)O)C(C=C4OC3=CC2=O)=O)C)C	C28H24N2O7	VPEASJIRGSVXBF-UHFFFAOYSA-N	2,8-bis(2,4-dihydroxy-6-methylanilino)-1,9-dimethyldibenzo[b,d]furan-3,7-dione	InChI=1S/C28H24N2O7/c1-11-5-15(31)7-17(33)25(11)29-27-13(3)23-21(9-19(27)35)37-22-10-20(36)28(14(4)24(22)23)30-26-12(2)6-16(32)8-18(26)34/h5-10,29-34H,1-4H3	500.500	NSC 610930				cas	1400-62-0;	;hmdb	HMDB39777;	;reaxys	25240451;	;formula	C28H24N2O7;	;metacyc	CPD-12326
chebi:27838		chebi:64407	chebi:7359	chebi:21801		N-methyl-4-pyridone-3-carboxamide		N1-Methyl-4-pyridone-5-carboxamide	C7H8N2O2	InChI=1S/C7H8N2O2/c1-9-3-2-6(10)5(4-9)7(8)11/h2-4H,1H3,(H2,8,11)	1-Methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide	3-(Aminocarbonyl)-1-methyl-4(1H)-pyridone	3-Pyridinecarboxamide, 1,4-dihydro-1-methyl-4-oxo-	5-Aminocarbonyl-1-methyl-4(1H)-pyridone	152.15060	n-methyl-4-pyridone-5-carboxamide	N'-Methyl-4-pyridone-5-carboxamide	KTLRWTOPTKGYQY-UHFFFAOYSA-N	1-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide	1,4-Dihydro-1-methyl-4-oxo-3-pyridinecarboxamide	Cn1ccc(=O)c(c1)C(N)=O	1-Methyl-4-pyridone-5-carboxamide	1-Methyl-4-pyridone-3-carboximide		chebi:25529		kegg	C05843;	;hmdb	HMDB04194;	;formula	152.15060	C7H8N2O2;	;cas	769-49-3;	;pmid	12694300	13692332	17190852;	;reaxys	122528
chebi:122663				2-methoxy-N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-12-11-19(13-21(23)26(31)29(4)15-24(17)33-6)27-25(30)20-9-7-8-10-22(20)32-5/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18-,24+/m0/s1	C26H35N3O5	IASRPSUKVFSJOB-LLJLJFOGSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C	469.574		chebi:24995		lincs	LSM-34106;	;formula	C26H35N3O5
chebi:121062				2-chloro-12-(4-methoxyphenyl)sulfonylquinoxalino[2,3-b][1,4]benzoxazine		InChI=1S/C21H14ClN3O4S/c1-28-14-7-9-15(10-8-14)30(26,27)25-18-12-13(22)6-11-19(18)29-21-20(25)23-16-4-2-3-5-17(16)24-21/h2-12H,1H3	NOINQIQOKCGVPO-UHFFFAOYSA-N	COC1=CC=C(C=C1)S(=O)(=O)N2C3=C(C=CC(=C3)Cl)OC4=NC5=CC=CC=C5N=C42	C21H14ClN3O4S	439.873		chebi:35618		lincs	LSM-32505;	;formula	C21H14ClN3O4S
chebi:123632				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		516.632	C30H36N4O4	HYMZOYYGWSDRHJ-WENCSYSZSA-N	InChI=1S/C30H36N4O4/c1-21-17-34(22(2)20-35)29(36)26-16-25(32-30(37)31-24-12-8-5-9-13-24)14-15-27(26)38-28(21)19-33(3)18-23-10-6-4-7-11-23/h4-16,21-22,28,35H,17-20H2,1-3H3,(H2,31,32,37)/t21-,22+,28+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO				lincs	LSM-35074;	;formula	C30H36N4O4
chebi:74951				cysteamine S-phosphate		InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)	NCCSP(O)(O)=O	S-(2-aminoethyl) dihydrogen phosphorothioate	157.12900	RZPNFYXFSHGGBE-UHFFFAOYSA-N	S-phosphocysteamine	2-Aminoethanethiol dihydrogen phosphate	S-(2-Aminoethyl) phosphorothioate	Phosphocysteamine	C2H8NO3PS				cas	5746-40-7;	;metacyc	CPD-3721;	;pmid	12554913	1776892	3608256	8747105	10073739	2853557	2088469	4289795	7373465	1120150	9438669	11283676	3393396;	;formula	C2H8NO3PS;	;reaxys	1758917
chebi:39535				13-DEOXYTEDANOLIDE		594.73340	(3R,4S,5S,7R,8R,9E,11S,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy{(2R,3R)-2-methyl-3-[(1S,2Z)-1-methylbut-2-en-1-yl]oxiran-2-yl}methyl]-4-methoxy-5,7,9,11,15-pentamethyloxacyclooctadec-9-ene-2,6,12,16-tetrone (non-preferred name)	C32H50O10	[H]O[C@@]1([H])C(=O)OC([H])([H])[C@@]([H])(C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@]([H])(\\C([H])=C(C([H])([H])[H])\\[C@]([H])(O[H])[C@]([H])(C(=O)[C@@]([H])(C([H])([H])[H])[C@]1([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]1(O[C@]1([H])[C@]([H])(C(\\[H])=C(\\[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	YTOSLGBJMGPGPA-AYJAMTIUSA-N	InChI=1S/C32H50O10/c1-10-11-17(3)30-32(8,42-30)29(38)22-15-41-31(39)27(37)28(40-9)21(7)26(36)20(6)24(34)19(5)14-18(4)23(33)13-12-16(2)25(22)35/h10-11,14,16-18,20-22,24,27-30,34,37-38H,12-13,15H2,1-9H3/b11-10-,19-14+/t16-,17+,18+,20-,21-,22+,24+,27-,28+,29+,30-,32-/m1/s1	13-DEOXYTEDANOLIDE		chebi:25106		cas	134455-11-1;	;pdbechem	13T;	;kegg	C16861;	;formula	C32H50O10
chebi:78669				aldehydo-ascarylose		C[C@H](O)[C@H](O)C[C@@H](O)C=O	aldehydo-L-ascarylose	C6H12O4	148.15710	aldehydo-3,6-dideoxy-L-mannose	GNTQICZXQYZQNE-KVQBGUIXSA-N	InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m0/s1	aldehydo-3,6-dideoxy-L-arabino-hexose		chebi:30944	chebi:17478		cas	32142-24-8;	;reaxys	1722251;	;formula	C6H12O4;	;metacyc	CPD-16413
chebi:78164				1-(9Z,12Z)-octadecadienylglycerone 3-phosphate		C21H39O6P	3-[(9Z,12Z)-octadeca-9,12-dien-1-yloxy]-2-oxopropyl dihydrogen phosphate	CCCCC\\C=C/C\\C=C/CCCCCCCCOCC(=O)COP(O)(O)=O	418.50450	WIKTZNNDPBWNFJ-HZJYTTRNSA-N	InChI=1S/C21H39O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h6-7,9-10H,2-5,8,11-20H2,1H3,(H2,23,24,25)/b7-6-,10-9-		chebi:17197		formula	C21H39O6P
chebi:52694				C3-indocyanine		1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-3H-indolium iodide	1,1'-Diethyl-3,3,3',3'-tetramethylindocarbocyanine iodide	InChI=1S/C27H33N2.HI/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2;/h9-19H,7-8H2,1-6H3;1H/q+1;/p-1	C3-DI (C3-di-indolenine)	C27H33IN2	512.46880	LGRNGKUSEZTBMB-UHFFFAOYSA-M	[I-].[H]C(=C([H])C1=[N+](CC)c2ccccc2C1(C)C)C([H])=C1N(CC)c2ccccc2C1(C)C	Indocarbocyanine(C3)				beilstein	4088977;	;formula	C27H33IN2
chebi:130250				1-[(2S,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO	InChI=1S/C27H38N4O6S/c1-18(2)28-27(34)29-22-11-12-24-21(13-22)14-26(33)31(20(4)17-32)15-19(3)25(37-24)16-30(5)38(35,36)23-9-7-6-8-10-23/h6-13,18-20,25,32H,14-17H2,1-5H3,(H2,28,29,34)/t19-,20-,25-/m1/s1	546.681	C27H38N4O6S	HGWAOVZJNBZMAA-UMEGOILYSA-N		chebi:35358		lincs	LSM-41799;	;formula	C27H38N4O6S
chebi:27082				trehalose		InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12?/m1/s1	HDTRYLNUVZCQOY-MFAKQEFJSA-N	C12H22O11	OC[C@H]1OC(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	342.29650				formula	C12H22O11
chebi:61787				beta-D-Galp-(1->3)-D-GalpNAc-(1->3)-D-GalpNAc		CATLUVBGMBLUIJ-YCBOARIPSA-N	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O	beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose	InChI=1S/C22H38N2O16/c1-6(28)23-11-18(14(31)9(4-26)36-20(11)35)39-21-12(24-7(2)29)19(15(32)10(5-27)37-21)40-22-17(34)16(33)13(30)8(3-25)38-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14+,15+,16+,17-,18-,19-,20?,21?,22+/m1/s1	586.54090	beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminyl-(1->3)-N-acetyl-D-galactosamine	beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-galactopyranose	C22H38N2O16	beta-D-Gal-(1->3)-D-GalNAc-(1->3)-D-GalNAc				pmid	59831;	;formula	C22H38N2O16
chebi:119470				N-henicosanoyl-14-methylhexadecasphingosine-1-phosphocholine		759.136	N-henicosanoyl-14-methylhexadecasphing-4-enine-1-phosphocholine	C(CCCCCC(CC)C)CC\\C=C\\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]	InChI=1S/C43H87N2O6P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-43(47)44-41(39-51-52(48,49)50-38-37-45(4,5)6)42(46)35-32-29-26-24-23-25-28-31-34-40(3)8-2/h32,35,40-42,46H,7-31,33-34,36-39H2,1-6H3,(H-,44,47,48,49)/b35-32+/t40?,41-,42+/m0/s1	SM (d17:1;3/21:0)	SM 38:1;3	C43H87N2O6P	UUTLYHFNYZWXDD-UODHHMPYSA-N	(2S,3R,4E)-2-(henicosanoylamino)-3-hydroxy-14-methylhexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate		chebi:72523		pmid	23894595;	;formula	C43H87N2O6P
chebi:123708				N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		589.746	SCSZUZCJLHTTSJ-FPZRTEDSSA-N	InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h6-8,12-15,17,21-23,28,31,34H,9-11,16,18-20H2,1-5H3/t21-,22+,23+,28-/m0/s1	C30H43N3O7S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-35150;	;formula	C30H43N3O7S
chebi:84335				2-hydroxymyristate		JYZJYKOZGGEXSX-UHFFFAOYSA-M	243.36290	C14H27O3	InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1	CCCCCCCCCCCCC(O)C([O-])=O	2-hydroxytetradecanoate	2-OH-14:0(1-)		chebi:76176	chebi:57560		formula	C14H27O3
chebi:92040				3-cyclohexyl-6-[4-(2,3-dichlorophenyl)-1-piperazinyl]-1H-pyrimidine-2,4-dione		InChI=1S/C20H24Cl2N4O2/c21-15-7-4-8-16(19(15)22)24-9-11-25(12-10-24)17-13-18(27)26(20(28)23-17)14-5-2-1-3-6-14/h4,7-8,13-14H,1-3,5-6,9-12H2,(H,23,28)	C1CCC(CC1)N2C(=O)C=C(NC2=O)N3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl	MZQGOTGQTIXEJN-UHFFFAOYSA-N	423.337	C20H24Cl2N4O2				lincs	LSM-2020;	;formula	C20H24Cl2N4O2
chebi:74323				Leu-FMDP		329.34890	3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanyl-L-leucine	WMRULULWXGOKDR-VVMSLXPCSA-N	C14H23N3O6	COC(=O)\\C=C\\C(=O)NCC(N)C(=O)N[C@@H](CC(C)C)C(O)=O	InChI=1S/C14H23N3O6/c1-8(2)6-10(14(21)22)17-13(20)9(15)7-16-11(18)4-5-12(19)23-3/h4-5,8-10H,6-7,15H2,1-3H3,(H,16,18)(H,17,20)(H,21,22)/b5-4+/t9?,10-/m0/s1		chebi:46761	chebi:25248		metacyc	CPD0-1906;	;formula	C14H23N3O6
chebi:103934				6-[2-(diethylamino)ethoxy]-N,N-dimethyl-1,3-benzothiazol-2-amine		C15H23N3OS	InChI=1S/C15H23N3OS/c1-5-18(6-2)9-10-19-12-7-8-13-14(11-12)20-15(16-13)17(3)4/h7-8,11H,5-6,9-10H2,1-4H3	CCN(CC)CCOC1=CC2=C(C=C1)N=C(S2)N(C)C	WGMYEOIMVYADRJ-UHFFFAOYSA-N	293.429				lincs	LSM-15287;	;formula	C15H23N3OS
chebi:106524				N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C19H31N3O5S	413.533	FTRBQWVEVPNQIS-LBTNJELSSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C19H31N3O5S/c1-13-10-21(3)14(2)12-27-17-9-15(20-28(6,24)25)7-8-16(17)19(23)22(4)11-18(13)26-5/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14-,18+/m1/s1		chebi:24995		lincs	LSM-17882;	;formula	C19H31N3O5S
chebi:6966				Molindone hydrochloride		Molindone hydrochloride	Moban	C16H25N2O2.Cl				cas	15622-65-8;	;kegg	D00796;	;formula	C16H25N2O2.Cl
chebi:95652				1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC)N=N2)[C@@H](C)CO	488.581	YYALKDZNPSDWDC-FGSXEWAUSA-N	C24H36N6O5	InChI=1S/C24H36N6O5/c1-17-12-30(18(2)15-31)23(32)9-6-10-29-13-20(26-27-29)16-35-22(17)14-28(3)24(33)25-19-7-5-8-21(11-19)34-4/h5,7-8,11,13,17-18,22,31H,6,9-10,12,14-16H2,1-4H3,(H,25,33)/t17-,18+,22+/m1/s1		chebi:24995		lincs	LSM-7031;	;formula	C24H36N6O5
chebi:72469				alpha-Neup5Gc-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		Neu5Gcalpha2-6Galbeta1-4GlcNAcbeta	690.60240	KMBOIMJYMGOHLU-ACQNUTTQSA-N	InChI=1S/C25H42N2O20/c1-7(31)26-14-17(37)20(10(4-29)44-22(14)40)46-23-19(39)18(38)16(36)11(45-23)6-43-25(24(41)42)2-8(32)13(27-12(34)5-30)21(47-25)15(35)9(33)3-28/h8-11,13-23,28-30,32-33,35-40H,2-6H2,1H3,(H,26,31)(H,27,34)(H,41,42)/t8-,9+,10+,11+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1	C25H42N2O20	alpha-Neu5Gc-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc	alpha-N-glycoloylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose				pmid	19443021;	;formula	C25H42N2O20
chebi:20185				3-phenanthryl sulfate		DFCZQECVFFVKDE-UHFFFAOYSA-M	[O-]S(=O)(=O)Oc1ccc2ccc3ccccc3c2c1	C14H9O4S	InChI=1S/C14H10O4S/c15-19(16,17)18-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9H,(H,15,16,17)/p-1	3-phenanthrylsulfate	3-phenanthryl sulfate	273.28486		chebi:25964		um-bbd_compid	c0538;	;formula	C14H9O4S
chebi:127519				cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[oxo(pyridin-4-yl)methyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)C(=O)C5CCC5)C(=O)C6=CC=NC=C6)CO	LGMCNRXMUXGMTC-HSZRJFAPSA-N	InChI=1S/C28H32N4O4/c1-36-20-5-6-21-22(15-20)30-25-23(16-33)32(27(35)19-7-11-29-12-8-19)17-28(24(21)25)9-13-31(14-10-28)26(34)18-3-2-4-18/h5-8,11-12,15,18,23,30,33H,2-4,9-10,13-14,16-17H2,1H3/t23-/m1/s1	488.579	C28H32N4O4				lincs	LSM-39077;	;formula	C28H32N4O4
chebi:27595		chebi:19125	chebi:730		11-epi-prostaglandin F2alpha		InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1	11-epi-Prostaglandin F2alpha	11-epi-Prostaglandin F2a	CCCCC[C@H](O)\\C=C\\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O	(5Z,13E,15S)-9alpha,11beta,15-trihydroxyprosta-5,13-dien-1-oic acid	354.48096	C20H34O5	11-epi-PGF2alpha	PXGPLTODNUVGFL-ZWAKLXPCSA-N	11-epi-PGF2a	11beta-prostaglandin F2alpha	11beta-PGF2alpha		chebi:26340		kegg	C05959;	;formula	C20H34O5;	;lipid_maps_instance	LMFA03010036
chebi:100345				N-[(5R,6S,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		InChI=1S/C28H41N3O5/c1-18-15-31(26(32)13-20-9-10-20)19(2)17-36-24-14-22(29-27(33)21-7-5-6-8-21)11-12-23(24)28(34)30(3)16-25(18)35-4/h11-12,14,18-21,25H,5-10,13,15-17H2,1-4H3,(H,29,33)/t18-,19+,25-/m0/s1	MFGGAADVNSTJDM-CEYNDMKZSA-N	C28H41N3O5	499.643	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4		chebi:24995		lincs	LSM-11720;	;formula	C28H41N3O5
chebi:59291				alpha-Kdo-(2->8)-alpha-Kdo		458.36860	(Kdo)2	alpha-D-Kdo-(2->8)-alpha-D-Kdo	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	FSEWYZAGVUQKLQ-NNZUOWEZSA-N	Kdoalpha2->8Kdoalpha	[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO[C@@]1(C[C@@H](O)[C@@H](O)[C@]([H])(O1)[C@H](O)CO)C(O)=O	InChI=1S/C16H26O15/c17-3-7(20)11-10(23)6(19)2-16(31-11,14(26)27)29-4-8(21)12-9(22)5(18)1-15(28,30-12)13(24)25/h5-12,17-23,28H,1-4H2,(H,24,25)(H,26,27)/t5-,6-,7-,8-,9-,10-,11-,12-,15-,16-/m1/s1	3-deoxy-8-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-alpha-D-manno-oct-2-ulopyranosonic acid	C16H26O15				kegg	G00970;	;pmid	1372290	19767317	14625588;	;formula	C16H26O15
chebi:83360		chebi:85596		N-lignoceroylsphingosine-1-phosphocholine		(2S,3R,4E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate	SM(d18:1/24:0)	C47H95N2O6P	N-tetracosanoylsphing-4-enine-1-phosphocholine	InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h38,40,45-46,50H,6-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b40-38+/t45-,46+/m0/s1	C24 Sphingomyelin	815.24080	(2S,3R,4E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	N-tetracosanoylsphingosine-1-phosphocholine	SPH(d18:1/24:0)	QEDPUVGSSDPBMD-XTAIVQBESA-N	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCCCCC	sphingomyelin (d18:1/24:0)	N-lignoceroylsphing-4-enine-1-phosphocholine	N-(tetracosanoyl)-sphing-4-enine-1-phosphocholine		chebi:72533	chebi:17636		hmdb	HMDB11697;	;reaxys	6789055;	;formula	C47H95N2O6P;	;lipid_maps_instance	LMSP03010008
chebi:43991		chebi:43988	chebi:32384		malonamic acid		NC(=O)CC(O)=O	malonamic acid	C3H5NO3	CGJMROBVSBIBKP-UHFFFAOYSA-N	3-amino-3-oxopropanoic acid	103.07674	InChI=1S/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)				beilstein	774046;	;pdbechem	MLM;	;formula	103.07674	C3H5NO3;	;gmelin	1997201;	;cas	2345-56-4;	;drugbank	DB02649
chebi:53022				glycan G00006		(C5H8)nC66H114N2O42P2		chebi:15926		kegg	G00006;	;formula	(C5H8)nC66H114N2O42P2
chebi:92332				N4-ethyl-N6,1,2-trimethyl-N4-phenylpyrimidin-1-ium-4,6-diamine		257.355	C15H21N4	InChI=1S/C15H20N4/c1-5-19(13-9-7-6-8-10-13)15-11-14(16-3)18(4)12(2)17-15/h6-11H,5H2,1-4H3/p+1	JABSKGQQWUDVRU-UHFFFAOYSA-O	CCN(C1=CC=CC=C1)C2=CC(=[N+](C(=N2)C)C)NC				lincs	LSM-2406;	;formula	C15H21N4
chebi:99720				N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-isoxazolecarboxamide		CC(C)C1=CC=C(C=C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=CC=NO5)C(=O)N3C	InChI=1S/C29H32N4O6/c1-17(2)18-4-6-19(7-5-18)31-27(34)15-21-9-10-23-26(38-21)16-37-24-11-8-20(14-22(24)29(36)33(23)3)32-28(35)25-12-13-30-39-25/h4-8,11-14,17,21,23,26H,9-10,15-16H2,1-3H3,(H,31,34)(H,32,35)/t21-,23+,26-/m1/s1	QUODLJKPGOERNA-VIICAESSSA-N	532.589	C29H32N4O6		chebi:13248		lincs	LSM-11099;	;formula	C29H32N4O6
chebi:113366				3-(2,4-dimethoxyphenyl)-1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		518.607	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)[C@@H](C)CO	InChI=1S/C25H38N6O6/c1-17-13-30(18(2)15-32)24(33)7-6-10-31-19(12-26-28-31)16-37-23(17)14-29(3)25(34)27-21-9-8-20(35-4)11-22(21)36-5/h8-9,11-12,17-18,23,32H,6-7,10,13-16H2,1-5H3,(H,27,34)/t17-,18-,23+/m0/s1	BYLZCNPQXPGOCE-IUKKYPGJSA-N	C25H38N6O6		chebi:24995		lincs	LSM-24777;	;formula	C25H38N6O6
chebi:29742				trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA		MPYXOYHSKAAPLW-WIBDGYJISA-N	CC(C)C(=C)C\\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C31H50N7O17P3S	trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA	917.754	InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-8+/t20-,23-,24-,25?,29-/m1/s1				kegg	C11945;	;formula	C31H50N7O17P3S
chebi:94726				LSM-5805		OZVBMTJYIDMWIL-JVOFPJAOSA-N	CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O	C32H40BrN5O5	InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23+,24+,25-,31-,32+/m1/s1	654.595				lincs	LSM-5805;	;formula	C32H40BrN5O5
chebi:99309				4-[3-[(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[4-morpholinyl(oxo)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]benzonitrile		IMNSYTYGXZBRLR-KSTXALNGSA-N	C31H34N4O4S	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)N5CCOCC5	558.693	InChI=1S/C31H34N4O4S/c1-31(2,3)40(38)35-20-25-18-26(30(37)34-12-15-39-16-13-34)33-29(28(25)27(35)11-14-36)24-6-4-5-23(17-24)22-9-7-21(19-32)8-10-22/h4-10,17-18,27,36H,11-16,20H2,1-3H3/t27-,40-/m1/s1		chebi:18379		lincs	LSM-10688;	;formula	C31H34N4O4S
chebi:24857				iodic acid		iodic acid	trioxoiodic acid	Iodsaeure	[IO2(OH)]	hydrogen trioxoiodate	hydroxidodioxidoiodine	InChI=1S/HIO3/c2-1(3)4/h(H,2,3,4)	HOIO2	175.91061	ICIWUVCWSCSTAQ-UHFFFAOYSA-N	[H]OI(=O)=O	HIO3	hydroxy-lambda(5)-iodanedione				cas	7782-68-5;	;gmelin	25646;	;formula	HIO3
chebi:95615				(2S,3R)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		AEYCXANGZGGWKX-GKAYAJSDSA-N	InChI=1S/C25H37N3O5/c1-17-13-28(18(2)16-29)25(31)22-11-21(6-5-19(3)30)12-26-24(22)33-23(17)15-27(4)14-20-7-9-32-10-8-20/h11-12,17-20,23,29-30H,7-10,13-16H2,1-4H3/t17-,18+,19+,23-/m1/s1	459.579	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@@H]1CN(C)CC3CCOCC3)[C@@H](C)CO	C25H37N3O5		chebi:35618		lincs	LSM-6994;	;formula	C25H37N3O5
chebi:133102				5alpha-androstane-3alpha,17beta-diol disulfate(2-)		5alpha-androstane-3alpha,17beta-diyl disulfate	450.570	C1[C@@]2([C@@]([C@@]3([C@](C[C@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS([O-])(=O)=O)C)[H])[H]	JHFAETDERBWUOO-KHOSGYARSA-L	InChI=1S/C19H32O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h12-17H,3-11H2,1-2H3,(H,20,21,22)(H,23,24,25)/p-2/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1	5alpha-androstan-3alpha,17beta-diol disulfate dianion	(3alpha,5alpha,17beta)-androstane-3,17-diyl disulfate	C19H30O8S2		chebi:133100		formula	C19H30O8S2
chebi:97492				LSM-8871		InChI=1S/C35H42N4O4/c1-23-19-39(24(2)21-40)34(41)33-32(29-17-11-12-18-30(29)38(33)5)28-16-10-9-15-27(28)22-43-31(23)20-37(4)35(42)36-25(3)26-13-7-6-8-14-26/h6-18,23-25,31,40H,19-22H2,1-5H3,(H,36,42)/t23-,24+,25+,31+/m0/s1	WVFRUYXRTWIHMU-DTTPJGKXSA-N	C35H42N4O4	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@H](C)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	582.734		chebi:46867		lincs	LSM-8871;	;formula	C35H42N4O4
chebi:9641				Tos-Ph-CH2Cl		SAIWYZORPMYQMI-UHFFFAOYSA-N	InChI=1S/C14H13ClO2S/c1-11-2-6-13(7-3-11)18(16,17)14-8-4-12(10-15)5-9-14/h2-9H,10H2,1H3	C14H13ClO2S	Tos-Ph-CH2Cl	Cc1ccc(cc1)S(=O)(=O)c1ccc(CCl)cc1	280.771				kegg	C01964;	;formula	C14H13ClO2S
chebi:125741				(6S,7R,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C19H24N2O2	MYPHLQNYTHZFLP-ZIFCJYIRSA-N	InChI=1S/C19H24N2O2/c22-12-17-19(16-10-20-11-18(23)21(16)17)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h4,6-9,16-17,19-20,22H,1-3,5,10-12H2/t16-,17+,19-/m1/s1	C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H]4CNCC(=O)N4[C@H]3CO	312.407				lincs	LSM-37310;	;formula	C19H24N2O2
chebi:35111				calcium monohydroxide		KIZFHUJKFSNWKO-UHFFFAOYSA-M	InChI=1S/Ca.H2O/h;1H2/q+1;/p-1	O[Ca]	calcium hydroxide	57.08534	CaOH	HCaO	calcium monohydroxide	calcium(I) hydroxide	calcium(1+) hydroxide				cas	12177-67-2;	;gmelin	100427;	;formula	HCaO
chebi:38985				hydridoboron(2.)		boranediyl	borylene	BH(.)	hydridoboron(2.)	boranylidene	BH		chebi:38981	chebi:38983		formula	BH
chebi:10041		chebi:66324		withanolide D		C28H38O6	4beta,20alpha-dihydroxy-1-oxo-5beta,6beta-epoxy-20S,22R-witha-2,24-dienolide	Withanolide D	InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1	CC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C	(4beta,5beta,6beta,22R)-4,20-dihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione	470.59770	SASUFNRGCZMRFD-JCUIILOWSA-N		chebi:35681	chebi:32955	chebi:74716	chebi:18946	chebi:51689	chebi:26878		kegg	C08842;	;formula	C28H38O6	470.59770;	;cas	30655-48-2;	;pmid	17417907	17103214	1125091	22695853	22479585	20836852;	;knapsack	C00003677;	;reaxys	5173298
chebi:76267				(R)-proglumide		DGMKFQYCZXERLX-OAHLLOKOSA-N	InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)/t15-/m1/s1	N(2)-benzoyl-N,N-dipropyl-D-alpha-glutamine	CCCN(CCC)C(=O)[C@@H](CCC(O)=O)NC(=O)c1ccccc1	334.41000	C18H26N2O4		chebi:76266		reaxys	6069312;	;formula	C18H26N2O4
chebi:112949				2-[3-[(4-chlorophenyl)-oxomethyl]-6-methoxy-4-oxo-1-quinolinyl]-N-(4-fluorophenyl)acetamide		YGCBSIWMODDUCX-UHFFFAOYSA-N	COC1=CC2=C(C=C1)N(C=C(C2=O)C(=O)C3=CC=C(C=C3)Cl)CC(=O)NC4=CC=C(C=C4)F	InChI=1S/C25H18ClFN2O4/c1-33-19-10-11-22-20(12-19)25(32)21(24(31)15-2-4-16(26)5-3-15)13-29(22)14-23(30)28-18-8-6-17(27)7-9-18/h2-13H,14H2,1H3,(H,28,30)	464.874	C25H18ClFN2O4		chebi:76224		lincs	LSM-24359;	;formula	C25H18ClFN2O4
chebi:129690				[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-(3-pyridinyl)methanone		COC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)C5=CN=CC=C5	InChI=1S/C28H31N3O3/c1-34-26-9-3-2-8-23(26)20-10-12-21(13-11-20)27-24-18-30(28(33)22-7-6-14-29-17-22)15-4-5-16-31(24)25(27)19-32/h2-3,6-14,17,24-25,27,32H,4-5,15-16,18-19H2,1H3/t24-,25+,27+/m1/s1	C28H31N3O3	KAWIPUFCWVTOPB-OBDYRVMHSA-N	457.565				lincs	LSM-41241;	;formula	C28H31N3O3
chebi:63757				1-palmitoyl-2-oleoyl-3-alpha-D-galactosyl-sn-glycerol		757.08930	1-O-palmitoyl-2-O-oleoyl-3-O-(alpha-D-galactosyl)-sn-glycerol	InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3/b18-17-/t36-,37-,40+,41+,42-,43+/m1/s1	(2S)-1-(alpha-D-galactopyranosyloxy)-3-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate	(2S)-1-(alpha-D-galactopyranosyloxy)-3-(palmitoyloxy)propyl (9Z)-octadec-9-enoate	1-O-hexadecanoyl-2-O-oleoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol	1-O-palmitoyl-2-O-oleoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol	C43H80O10	GJPFUHJUTMNEJR-BNOJPGAFSA-N	1-hexadecanoyl-2-oleoyl-3-alpha-D-galactosyl-sn-glycerol	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1-O-hexadecanoyl-2-O-oleoyl-3-O-(alpha-D-galactosyl)-sn-glycerol	3-O-alpha-D-Galp-2-O-Ole-1-O-Pal-sn-GRO		chebi:63751		reaxys	10233811;	;formula	C43H80O10;	;pmid	21601180
chebi:65260				3-hydroxyacyl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)[*]	C24H39N7O18P3SR		chebi:62618		formula	C24H39N7O18P3SR
chebi:98183				LSM-9562		C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20+,21-,22-/m0/s1	XYLRKRISJMFHFX-WVNMJAPOSA-N	473.563		chebi:24995		lincs	LSM-9562;	;formula	C25H35N3O6
chebi:24346		chebi:67038		phosphoglyceric acid		glycerophosphate	glyceric acid phosphate	glyceric acid phosphates				formula	
chebi:40521				N(alpha)-acetyl-L-arginine		N-Acetyl-L-arginine	CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O	216.23760	N(2)-acetyl-L-arginine	C8H16N4O3	InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1	N-Ac-L-Arg-OH	SNEIUMQYRCDYCH-LURJTMIESA-N		chebi:21545		cas	155-84-0;	;pdbechem	AAG;	;pmid	11672731	11599938	2897459	18256486;	;formula	C8H16N4O3;	;reaxys	1728469
chebi:9915		chebi:66345		uvaretin		C23H22O5	LQHGGFQNRNEFIG-UHFFFAOYSA-N	1-(2,4-Dihydroxy-3-((2-hydroxyphenyl)methyl)-6-methoxyphenyl)-3-phenyl-1-propanone	Uvaretin	InChI=1S/C23H22O5/c1-28-21-14-20(26)17(13-16-9-5-6-10-18(16)24)23(27)22(21)19(25)12-11-15-7-3-2-4-8-15/h2-10,14,24,26-27H,11-13H2,1H3	378.41780	2',4'-Dihydroxy-3'-[(2-hydroxyphenyl)methyl]6'-methoxy-7,8-dihydrochalcone	COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)CCc1ccccc1				cas	58449-06-2;	;kegg	C09978;	;knapsack	C00001012;	;formula	C23H22O5	378.41780;	;pmid	845713	14709883
chebi:94683				4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-cyclohexanecarboxylic acid		C20H25NO4	343.418	CFBUZOUXXHZCFB-UHFFFAOYSA-N	COC1=C(C=C(C=C1)C2(CCC(CC2)C(=O)O)C#N)OC3CCCC3	InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)		chebi:51683		lincs	LSM-5719;	;formula	C20H25NO4
chebi:118593				2-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(3-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]benzamide		425.457	USSZBVMKFITLQI-LDQXTDLNSA-N	C22H24FN5O3	InChI=1S/C22H24FN5O3/c23-18-6-2-1-5-17(18)22(30)25-19-8-7-16(31-21(19)14-29)9-11-28-13-20(26-27-28)15-4-3-10-24-12-15/h1-6,10,12-13,16,19,21,29H,7-9,11,14H2,(H,25,30)/t16-,19+,21+/m0/s1	C1C[C@H]([C@H](O[C@@H]1CCN2C=C(N=N2)C3=CN=CC=C3)CO)NC(=O)C4=CC=CC=C4F				lincs	LSM-30042;	;formula	C22H24FN5O3
chebi:84463				5'-CGUUCGCG-3' RNA fragment		CpGpUpUpCpGpCpG	InChI=1S/C75H95N28O56P7/c76-30-1-6-96(71(119)85-30)61-40(109)47(22(11-104)145-61)153-161(126,127)139-17-28-52(45(114)66(151-28)102-20-83-36-55(102)91-69(80)94-58(36)117)158-166(136,137)143-16-27-51(44(113)65(150-27)100-10-5-34(106)89-75(100)123)157-163(130,131)141-15-26-50(43(112)64(149-26)99-9-4-33(105)88-74(99)122)156-162(128,129)140-14-25-49(42(111)63(148-25)98-8-3-32(78)87-73(98)121)155-164(132,133)144-18-29-53(46(115)67(152-29)103-21-84-37-56(103)92-70(81)95-59(37)118)159-165(134,135)142-13-24-48(41(110)62(147-24)97-7-2-31(77)86-72(97)120)154-160(124,125)138-12-23-38(107)39(108)60(146-23)101-19-82-35-54(101)90-68(79)93-57(35)116/h1-10,19-29,38-53,60-67,104,107-115H,11-18H2,(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H2,76,85,119)(H2,77,86,120)(H2,78,87,121)(H,88,105,122)(H,89,106,123)(H3,79,90,93,116)(H3,80,91,94,117)(H3,81,92,95,118)/t22-,23-,24-,25-,26-,27-,28-,29-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,60-,61-,62-,63-,64-,65-,66-,67-/m1/s1	C-G-U-U-C-G-C-G	C75H95N28O56P7	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3ccc(=O)[nH]c3=O)n3ccc(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)[C@H]2O)c(=O)n1	2501.52710	QKIUNHXCXDWHGU-JCUJSXMQSA-N				pmid	7678618;	;formula	C75H95N28O56P7
chebi:103465				1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		LMYACBAJSFEPOG-SQQWPVGBSA-N	C35H47N5O5	617.780	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	InChI=1S/C35H47N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,41H,8-10,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26-,27+,33+/m0/s1		chebi:24995		lincs	LSM-14809;	;formula	C35H47N5O5
chebi:126371				(6R,7R,8S)-4-benzoyl-8-(hydroxymethyl)-7-(4-phenylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C26H24N2O3/c29-17-23-25(20-13-11-19(12-14-20)18-7-3-1-4-8-18)22-15-27(16-24(30)28(22)23)26(31)21-9-5-2-6-10-21/h1-14,22-23,25,29H,15-17H2/t22-,23+,25+/m0/s1	C26H24N2O3	ITISLBUYZQFIQI-JBRSBNLGSA-N	412.481	C1[C@H]2[C@H]([C@H](N2C(=O)CN1C(=O)C3=CC=CC=C3)CO)C4=CC=C(C=C4)C5=CC=CC=C5				lincs	LSM-37936;	;formula	C26H24N2O3
chebi:75894				4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp		C20H33NO15	Ara3-Hyp	(4S)-4-{[beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl]oxy}-L-proline	527.47370	InChI=1S/C20H33NO15/c22-3-8-11(25)14(28)18(32-8)35-16-13(27)10(5-24)34-20(16)36-15-12(26)9(4-23)33-19(15)31-6-1-7(17(29)30)21-2-6/h6-16,18-28H,1-5H2,(H,29,30)/t6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,18+,19-,20+/m0/s1	OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@@H]2O[C@@H]2[C@@H](O)[C@H](CO)O[C@@H]2O[C@@H]2CN[C@@H](C2)C(O)=O)[C@H](O)[C@H]1O	FLSWFDOLGDBPBF-MKAUJSBJSA-N		chebi:83822	chebi:21993		pmid	21149454;	;formula	C20H33NO15;	;metacyc	CPD-15097
chebi:83776				3-oxo-23,24-bisnorchol-4-en-22-oic acid		344.48770	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O	4-BNC	InChI=1S/C22H32O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/t13-,16-,17+,18-,19-,21-,22+/m0/s1	3-oxo-4-pregnene-20beta-carboxylic acid	3-oxo-23,24-bisnor-chol-4-en-22-oic acid	QETBTXOVEBTJQH-WAMTXRNCSA-N	(20S)-3-oxopregn-4-ene-20-carboxylic acid	C22H32O3	23,24-bisnorchola-1,4-dien-3-one-22-carboxylic acid	23,24-dinor-3-oxochol-4-en-22-oic acid		chebi:47788		reaxys	3219620;	;metacyc	CPD-13737;	;formula	C22H32O3;	;pmid	24244004	21987574
chebi:81403				2-phosphinomethylmalic acid		ZKRDXWTUWPUWEG-UHFFFAOYSA-N	InChI=1S/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)	C5H9O7P	212.095	2-hydroxy-2-{[oxido(oxo)-lambda(5)-phosphanyl]methyl}butanedioic acid	C(C(CP(=O)(O)[H])(C(O)=O)O)C(O)=O		chebi:50263		cas	95114-79-7;	;kegg	C17947;	;pmid	6096343	3170341	1368511;	;formula	C5H9O7P;	;metacyc	CPD-11742
chebi:74845				1-oleoyl-2-heptadecanoyl-sn-glycero-3-phosphate		C38H73O8P	1-(9Z)-octadecenoyl-2-heptadecanoyl-sn-glycero-3-phosphate	PWVGZLUPKLWHNU-QJEXQQAGSA-N	CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP(O)(O)=O	(2R)-2-(heptadecanoyloxy)-3-(phosphonooxy)propyl (9Z)-octadec-9-enoate	PA(18:1(9Z)/17:0)	InChI=1S/C38H73O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37(39)44-34-36(35-45-47(41,42)43)46-38(40)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,41,42,43)/b19-17-/t36-/m1/s1	1-(9Z-octadecenoyl)-2-heptadecanoylglycero-3-phosphate	688.95520		chebi:29089		formula	C38H73O8P;	;lipid_maps_instance	LMGP10010325
chebi:46279				(3S)-3-[(2S,3S,4R)-3,4-dimethyltetrahydrofuran-2-yl]butyl laurate		TWHGDIVTXKNMOZ-XWUOBKMESA-N	(3S)-3-[(2S,3S,4R)-3,4-dimethyltetrahydrofuran-2-yl]butyl laurate	InChI=1S/C22H42O3/c1-5-6-7-8-9-10-11-12-13-14-21(23)24-16-15-18(2)22-20(4)19(3)17-25-22/h18-20,22H,5-17H2,1-4H3/t18-,19-,20-,22-/m0/s1	354.56708	[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])OC([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])[H]	C22H42O3	(3S)-3-[(2S,3S,4R)-3,4-dimethyltetrahydrofuran-2-yl]butyl dodecanoate		chebi:35748		pdbechem	TWN;	;formula	C22H42O3
chebi:66214				(2S)-5,7,3',5'-tetrahydroxyflavanone-7-O-beta-D-glucopyranoside		OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2cc(O)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	DCTQXNWQTLOMPD-SFTVRKLSSA-N	(2S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside	C21H22O11	InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-11-4-12(25)17-13(26)6-14(31-15(17)5-11)8-1-9(23)3-10(24)2-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1	450.39280		chebi:72730	chebi:38739	chebi:22798		pmid	17329896;	;formula	C21H22O11;	;reaxys	11051130
chebi:37166		chebi:27335	chebi:10077		xylan		xylans	(1,4-beta-D-Xylan)n	(C5H7O4R)n.(C5H8O4)n	(1,4-beta-D-Xylan)n+1	Xylan	xylan				cas	9014-63-5;	;kegg	G10512	C02352	C00707;	;formula	(C5H7O4R)n.(C5H8O4)n
chebi:99887				2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		397.468	PSRJUTPUZRNONK-JXYHXMIBSA-N	C22H27N3O4	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=N4	InChI=1S/C22H27N3O4/c1-25(2)15-6-7-19-17(9-15)18-10-16(28-20(13-26)22(18)29-19)11-21(27)24-12-14-5-3-4-8-23-14/h3-9,16,18,20,22,26H,10-13H2,1-2H3,(H,24,27)/t16-,18-,20-,22+/m0/s1				lincs	LSM-11266;	;formula	C22H27N3O4
chebi:103258				LSM-14602		CCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C=CC)[C@@H]1N2CC4=CC(=CC=C4)Cl)CO	InChI=1S/C24H28ClN3O3/c1-3-6-16-9-10-19-22-21(23(30)26-4-2)18(14-29)20(13-28(19)24(16)31)27(22)12-15-7-5-8-17(25)11-15/h3,5-11,18,20-22,29H,4,12-14H2,1-2H3,(H,26,30)/t18-,20-,21+,22+/m1/s1	MZSYIDBVYNJBAP-YJMBLLCNSA-N	441.951	C24H28ClN3O3		chebi:46770		lincs	LSM-14602;	;formula	C24H28ClN3O3
chebi:130090				N-[[(2S,3R,4R)-1-acetyl-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-(dimethylamino)acetamide		399.527	CC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=C(C=C2)C3=CCCCC3)CNC(=O)CN(C)C	C23H33N3O3	InChI=1S/C23H33N3O3/c1-16(28)26-20(13-24-22(29)14-25(2)3)23(21(26)15-27)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h7,9-12,20-21,23,27H,4-6,8,13-15H2,1-3H3,(H,24,29)/t20-,21+,23-/m1/s1	NKQAAYWFAXXNHR-FUPPJEDESA-N		chebi:22475		lincs	LSM-41640;	;formula	C23H33N3O3
chebi:131712				shinorine		DUVMGCXBXPYXRR-VSPDGWFBSA-N	(2S)-2-{(E)-[(5S)-3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino}butanoic acid	330.334	InChI=1S/C14H22N2O7/c1-3-8(13(20)21)16-10-5-14(22,7-17)4-9(12(10)23-2)15-6-11(18)19/h8,15,17,22H,3-7H2,1-2H3,(H,18,19)(H,20,21)/b16-10+/t8-,14-/m0/s1	C14H22N2O7	C/1(\\C[C@@](CC(=C1OC)NCC(O)=O)(CO)O)=N\\[C@@H](CC)C(O)=O		chebi:35692	chebi:33272	chebi:35738		agr	IND44146391;	;pmid	15291302	18557824	20813918	24911272	21890703	25059440	15480487	26625701;	;formula	C14H22N2O7
chebi:44598				5-(\{4-[2-(1-oxidopiperidin-1-yl)ethyl]phenyl\}amino)-5-oxopentanoic acid		5-({4-[2-(1-oxidopiperidin-1-yl)ethyl]phenyl}amino)-5-oxopentanoic acid	InChI=1S/C18H26N2O4/c21-17(5-4-6-18(22)23)19-16-9-7-15(8-10-16)11-14-20(24)12-2-1-3-13-20/h7-10H,1-6,11-14H2,(H,19,21)(H,22,23)	RKJXWOJUCCBWSC-UHFFFAOYSA-N	334.41000	OC(=O)CCCC(=O)Nc1ccc(CC[N+]2([O-])CCCCC2)cc1	C18H26N2O4		chebi:35735		pdb	35C8;	;pmid	10353817;	;formula	C18H26N2O4;	;drugbank	DB08289
chebi:77223				(11Z,14Z,17Z)-icosatrienoate		CC\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC([O-])=O	(11Z,14Z,17Z)-icosa-11,14,17-trienoate	all-cis-icosa-11,14,17-trienoate	(11Z,14Z,17Z)-eicosatrienoate	InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-	AHANXAKGNAKFSK-PDBXOOCHSA-M	C20H33O2	305.47540	(11Z,14Z,17Z)-eicosa-11,14,17-trienoate	C20:3(omega-3)(1-)		chebi:78072		formula	C20H33O2
chebi:28133		chebi:8950	chebi:22037	chebi:13242		S-alkyl-L-cysteine S-oxide		S-Alkyl-L-cysteine S-oxide	C3H6NO3SR	S-alkyl-L-cysteine S-oxides	S-alkyl-L-cysteine S-oxide				kegg	C03726;	;formula	C3H6NO3SR
chebi:63557				Disperse Red 1		2-(ethyl{4-[(E)-(4-nitrophenyl)diazenyl]phenyl}amino)ethanol	314.33910	C16H18N4O3	trans-4-[N-ethyl-N-(2-hydroxyethyl)amino]-4'-nitroazobenzene	2-[N-ethyl-4-(4-nitrophenylazo)phenyl-amino]ethanol	Dispersive Ruby Zh	InChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3/b18-17+	4-[N-(2-hydroxyethyl)-N-ethylamino]-4'-nitroazobenzene	4-[N-ethyl-N-(beta-hydroxyethyl)]amino-4'-nitroazobenzene	2-(Ethyl(4-((4-nitrophenyl)azo)phenyl)amino)ethanol	Disperse Red Zh	Acetamine Scarlet B	Disperse Scarlet Zh	Acetate Fast Scarlet B	4-Nitro-4'-(ethyl(2-hydroxyethyl)amino)azobenzene	Acetoquinone Light Scarlet BLZ	Dispersol Fast Scarlet B	Disperse Scarlet B	CCN(CCO)c1ccc(cc1)\\N=N\\c1ccc(cc1)[N+]([O-])=O	FOQABOMYTOFLPZ-ISLYRVAYSA-N	4-[ethyl(2-hydroxyethyl)amino]-4'-nitroazobenzene	Dispersol Scarlet B				cas	2872-52-8;	;reaxys	5353614;	;formula	C16H18N4O3;	;pmid	21616561
chebi:24195				gamma-glutamylcysteine		gamma-glutamylcysteines		chebi:24323		
chebi:123742				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		576.750	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	InChI=1S/C29H44N4O6S/c1-21-17-33(22(2)20-34)29(35)26-16-25(31-40(5,36)37)9-10-27(26)39-23(3)8-6-7-15-38-28(21)19-32(4)18-24-11-13-30-14-12-24/h9-14,16,21-23,28,31,34H,6-8,15,17-20H2,1-5H3/t21-,22-,23-,28+/m0/s1	GAZXHMFIMHCKKU-KKQCDPINSA-N	C29H44N4O6S		chebi:24995		lincs	LSM-35184;	;formula	C29H44N4O6S
chebi:8489		chebi:658576		propiconazole		CCCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl	(+-)-1-[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl-methyl]-1H-1,2,4-triazole	STJLVHWMYQXCPB-UHFFFAOYSA-N	InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3	C15H17Cl2N3O2	1-{[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole	Propiconazole	342.22000		chebi:23697		wikipedia	Propiconazole;	;pesticides	propiconazole;	;kegg	C11121;	;formula	342.22000	C15H17Cl2N3O2;	;cas	60207-90-1	75881-82-2;	;patent	US4079062	DE2551560;	;pmid	19128860;	;metacyc	CPD-14540;	;reaxys	841361
chebi:86438				1-octadecyl-2-[(9Z)-eicosenoyl]-sn-glycero-3-phosphocholine		DBNUPYDJSILSJX-VABJTFOOSA-N	802.19890	InChI=1S/C46H92NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h24-25,45H,6-23,26-44H2,1-5H3/b25-24-/t45-/m1/s1	CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCCCC	(2R)-2-{[(9Z)-icos-9-enoyl]oxy}-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	C46H92NO7P	PC(O-18:0/20:1(9Z))		chebi:67070	chebi:36702		formula	C46H92NO7P;	;lipid_maps_instance	LMGP01020099
chebi:71277				4-carboxylato-2-thioxobutanoyl-CoA(5-)		4-carboxylato-2-thioxobutanoyl-coenzyme A(5-)	5'-O-({[(4-{[3-({2-[(4-carboxylato-2-thioxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutoxy)phosphinato]oxy}phosphinato)-3'-O-phosphonatoadenosine	C26H35N7O19P3S2	XGUNDVGKYLCWSV-FZEDXVDRSA-I	InChI=1S/C26H40N7O19P3S2/c1-26(2,20(38)23(39)29-6-5-15(34)28-7-8-57-25(40)14(56)3-4-16(35)36)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(37)24(50-13)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t13-,18-,19-,20?,24-/m1/s1	4-carboxy-2-thioxobutanoyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=S)CCC([O-])=O	906.64300				pmid	9531630;	;formula	C26H35N7O19P3S2
chebi:108444				4-[[[[3-(4-methoxyphenyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]amino]benzoic acid		C18H16N2O4S	OXPUWPKKVUOOJN-UHFFFAOYSA-N	356.397	InChI=1S/C18H16N2O4S/c1-24-15-9-2-12(3-10-15)4-11-16(21)20-18(25)19-14-7-5-13(6-8-14)17(22)23/h2-11H,1H3,(H,22,23)(H2,19,20,21,25)	COC1=CC=C(C=C1)C=CC(=O)NC(=S)NC2=CC=C(C=C2)C(=O)O				lincs	LSM-19820;	;formula	C18H16N2O4S
chebi:105590				N-(2,4-dimethylphenyl)-3-methyl-5-(4-morpholinylsulfonyl)-2-benzofurancarboxamide		DNGCFMDJZXRIDP-UHFFFAOYSA-N	C22H24N2O5S	CC1=CC(=C(C=C1)NC(=O)C2=C(C3=C(O2)C=CC(=C3)S(=O)(=O)N4CCOCC4)C)C	InChI=1S/C22H24N2O5S/c1-14-4-6-19(15(2)12-14)23-22(25)21-16(3)18-13-17(5-7-20(18)29-21)30(26,27)24-8-10-28-11-9-24/h4-7,12-13H,8-11H2,1-3H3,(H,23,25)	428.503				lincs	LSM-16953;	;formula	C22H24N2O5S
chebi:89500				PC(24:1(15Z)/18:3(6Z,9Z,12Z))		trimethyl(2-{[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)azanium	C([C@@](COC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	866.243	Lecithin	GPCho(24:1/18:3)	PC aa C42:4	InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h15,17,20-22,28,33,35,48H,6-14,16,18-19,23-27,29-32,34,36-47H2,1-5H3/b17-15-,22-20-,28-21-,35-33-/t48-/m1/s1	Phosphatidylcholine(24:1n9/18:3n6)	GBIZLQLECZADGM-UDTGXXMFSA-N	Phosphatidylcholine(42:4)	GPCho(42:4)	GPCho(24:1n9/18:3n6)	C50H92NO8P	PC(24:1n9/18:3n6)	Phosphatidylcholine(24:1w9/18:3w6)	PC(24:1/18:3)	1-Nervonoyl-2-g-linolenoyl-sn-glycero-3-phosphocholine	PC(42:4)	1-Nervonoyl-2-gamma-linolenoyl-sn-glycero-3-phosphocholine	PC(24:1w9/18:3w6)	Phosphatidylcholine(24:1/18:3)	GPCho(24:1w9/18:3w6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08797;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H92NO8P;	;pmid	24023812
chebi:121548				LSM-32991		300.258	CC1=NC2=C(C(=C1)C(F)(F)F)C3=C(S2)C(=CC(=O)N3)O	InChI=1S/C12H7F3N2O2S/c1-4-2-5(12(13,14)15)8-9-10(20-11(8)16-4)6(18)3-7(19)17-9/h2-3H,1H3,(H2,17,18,19)	NSLDQSFCTBXSAU-UHFFFAOYSA-N	C12H7F3N2O2S				lincs	LSM-32991;	;formula	C12H7F3N2O2S
chebi:66469				senegin III		6-deoxy-alpha-L-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-1-O-[(2beta,3beta)-3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl]-4-O-[3-(4-methoxyphenyl)prop-2-enoyl]-beta-D-galactopyranose	QSTBHNPMHXYCII-MAEWDLDLSA-N	1573.67080	InChI=1S/C75H112O35/c1-30-44(81)48(85)53(90)63(99-30)107-59-58(105-43(80)17-12-33-10-13-34(97-9)14-11-33)32(3)101-67(60(59)108-64-56(93)51(88)57(31(2)100-64)106-62-52(89)47(84)40(28-98-62)104-65-54(91)49(86)45(82)38(26-76)102-65)110-69(96)74-21-20-70(4,5)24-36(74)35-15-16-41-71(6)25-37(79)61(109-66-55(92)50(87)46(83)39(27-77)103-66)73(8,68(94)95)42(71)18-19-72(41,7)75(35,29-78)23-22-74/h10-15,17,30-32,36-42,44-67,76-79,81-93H,16,18-29H2,1-9H3,(H,94,95)/t30-,31-,32+,36-,37-,38+,39+,40+,41+,42+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,67-,71+,72+,73-,74-,75-/m0/s1	[H][C@]1(OC[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@H]2[C@@H](O[C@H](C)[C@H](OC(=O)C=Cc3ccc(OC)cc3)[C@@H]2O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O)[C@@H]1O	3-O-beta-D-glucopyranosylpresenegenin-28-O-[2-[beta-D-galactopyranosyl(1->4)-beta-D-xylopyranosyl(1->4)-alpha-L-rhamnopyranosyl]]-3-(alpha-L-rhamnopyranosyl)-4-[4'-methoxycinnamoyl]-beta-D-fucopyranoside	C75H112O35		chebi:35868	chebi:36087		pmid	21042868	8706138	394767	10598039;	;formula	C75H112O35;	;reaxys	7686141
chebi:5934				Integerressine		554.680	CC(C)[C@H](N(C)C)C(=O)N[C@H]1[C@H](Oc2ccc(cc2)\\C=C/NC(=O)[C@H](Cc2ccccc2)NC1=O)c1ccccc1	Integerressine	InChI=1S/C33H38N4O4/c1-22(2)29(37(3)4)33(40)36-28-30(25-13-9-6-10-14-25)41-26-17-15-23(16-18-26)19-20-34-31(38)27(35-32(28)39)21-24-11-7-5-8-12-24/h5-20,22,27-30H,21H2,1-4H3,(H,34,38)(H,35,39)(H,36,40)/b20-19-/t27-,28-,29-,30+/m0/s1	C33H38N4O4	QMQZKCJJHAIMPG-RIINEJRYSA-N		chebi:23449		cas	17948-40-2;	;kegg	C10006;	;knapsack	C00002001;	;formula	C33H38N4O4
chebi:46550				decaethylene glycol		C20H42O11	3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL	DTPCFIHYWYONMD-UHFFFAOYSA-N	Polyethylene glycol 500	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	PEG-10	3,6,9,12,15,18,21,24,27-nonaoxanonacosane-1,29-diol	Polyoxyethylene (10)	458.54088	InChI=1S/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2		chebi:46793		beilstein	1891396;	;cas	5579-66-8;	;pdbechem	XPE;	;gmelin	2117128;	;formula	C20H42O11
chebi:5823				Hymenocardine		674.831	C37H50N6O6	CC[C@H](C)[C@H](N(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)c2ccc(OC1(C)C)cc2	ATQXXRJEZULCTG-DLCFQVRISA-N	InChI=1S/C37H50N6O6/c1-9-22(4)31(43(7)8)35(47)41-30(21(2)3)34(46)42-32-36(48)40-28(18-24-19-38-27-13-11-10-12-26(24)27)33(45)39-20-29(44)23-14-16-25(17-15-23)49-37(32,5)6/h10-17,19,21-22,28,30-32,38H,9,18,20H2,1-8H3,(H,39,45)(H,40,48)(H,41,47)(H,42,46)/t22-,28-,30-,31-,32+/m0/s1	Hymenocardine		chebi:23449		cas	19771-56-3;	;kegg	C10004;	;knapsack	C00001999;	;formula	C37H50N6O6
chebi:81095				(3S,9Z)-1,9-Heptadecadiene-4,6-diyn-3-ol		UGJAEDFOKNAMQD-MQNTZWLQSA-N	C17H24O	CCCCCCC\\C=C/CC#CC#C[C@@H](O)C=C	(+)-Falcarinol	InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m0/s1	244.37190		chebi:17135		cas	81203-57-8;	;kegg	C17447;	;formula	C17H24O
chebi:72502				sphingomyelin 28:3		C33H63N2O6P	614.4423448	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	sphingomyelin(28:3)	SM 28:3	SM(28:3)		chebi:64583		formula	C33H63N2O6P
chebi:100737				LSM-12111		InChI=1S/C31H34F3N3O4/c1-20-16-37(21(2)18-38)29(39)25-13-7-6-12-24(25)23-11-5-4-10-22(23)19-41-28(20)17-36(3)30(40)35-27-15-9-8-14-26(27)31(32,33)34/h4-15,20-21,28,38H,16-19H2,1-3H3,(H,35,40)/t20-,21+,28-/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=CC=C4C(F)(F)F)[C@@H](C)CO	AAENOGRDWGDRJO-PHVLTXCSSA-N	569.616	C31H34F3N3O4				lincs	LSM-12111;	;formula	C31H34F3N3O4
chebi:85480				O-butenoyl-L-carnitine		C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O	C11H19NO4	229.27286	O-butenoyl-(R)-carnitines	O-butenoyl-L-carnitines	O-butenoyl-(R)-carnitine		chebi:86077	chebi:75659		hmdb	HMDB13126;	;formula	C11H19NO4
chebi:9100				Sem-tRNA(Met)		Sem-tRNA(Met)	C20H30N6O11PSeR(C5H8O6PR)n	Selenomethionyl-tRNA(Met)	L-selenomethionyl-tRNA(Met)		chebi:2651		kegg	C05336;	;formula	C20H30N6O11PSeR(C5H8O6PR)n
chebi:48430		chebi:1891	chebi:41619		4-methyl-2-oxopentanoic acid		4-methyl-2-oxovaleric acid	alpha-ketoisocaproic acid	InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)	BKAJNAXTPSGJCU-UHFFFAOYSA-N	CC(C)CC(=O)C(O)=O	4-methyl-2-oxopentanoic acid	4-Methyl-2-oxopentanoate	Ketoleucine	2-Oxoisocaproate	2-OXO-4-METHYLPENTANOIC ACID	130.14180	C6H10O3		chebi:35910		pdbechem	COI;	;kegg	C00233;	;hmdb	HMDB00695;	;formula	130.14180	C6H10O3;	;cas	816-66-0;	;drugbank	DB03229;	;reaxys	1701823;	;metacyc	2K-4CH3-PENTANOATE;	;knapsack	C00019677;	;pmid	22770225	14636955
chebi:102751				LSM-14097		COC1=CC=CC(=C1)C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4S(=O)(=O)C)CN3C2=O)CO)C(=O)NCC5CC5	InChI=1S/C24H29N3O6S/c1-33-16-5-3-4-15(10-16)17-8-9-19-22-21(23(29)25-11-14-6-7-14)18(13-28)20(12-26(19)24(17)30)27(22)34(2,31)32/h3-5,8-10,14,18,20-22,28H,6-7,11-13H2,1-2H3,(H,25,29)/t18-,20-,21+,22+/m0/s1	C24H29N3O6S	487.571	ZMTYCZRIJUNYPN-VXSCBNMQSA-N				lincs	LSM-14097;	;formula	C24H29N3O6S
chebi:91203				2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-7H-pyrano[2,3-g][1,4]benzodioxin-7-one		2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-7H-pyrano[2,3-g][1,4]benzodioxin-7-one	C19H16O7	YMXPBFBMXWPRNM-UHFFFAOYSA-N	G(8-O-4)Esculetin	InChI=1S/C19H16O7/c1-23-14-7-11(2-4-12(14)21)19-17(9-20)24-16-8-13-10(6-15(16)26-19)3-5-18(22)25-13/h2-8,17,19-21H,9H2,1H3	356.327	C=1C=2C=C3C(=CC2OC(C1)=O)OC(C(O3)C4=CC(=C(C=C4)O)OC)CO		chebi:15734	chebi:25235		reaxys	28063974;	;formula	C19H16O7;	;pmid	25457500
chebi:6114				Karwinaphthol B		DJBNDURQGGCIGN-VHSXEESVSA-N	Karwinaphthol B	288.339	COc1cc(OC)c2c(O)c3[C@@H](C)O[C@@H](C)Cc3cc2c1	InChI=1S/C17H20O4/c1-9-5-11-6-12-7-13(19-3)8-14(20-4)16(12)17(18)15(11)10(2)21-9/h6-10,18H,5H2,1-4H3/t9-,10+/m0/s1	C17H20O4				cas	98891-35-1;	;kegg	C09942;	;knapsack	C00002998;	;formula	C17H20O4
chebi:28816		chebi:19556	chebi:4432		2-deoxy-D-ribose		2-Deoxy-D-ribose	134.13050	D-dRib	InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1	2-deoxy-D-erythro-pentose	Thyminose	2-Deoxy-D-erythro-pentose	Deoxyribose	ASJSAQIRZKANQN-CRCLSJGQSA-N	OC[C@@H](O)[C@@H](O)CC=O	C5H10O4	2-deoxy-D-ribose				wikipedia	Deoxyribose;	;pdbechem	2DR;	;kegg	C01801;	;hmdb	HMDB03224;	;formula	C5H10O4;	;cas	533-67-5;	;metacyc	2-DEOXYRIBOSE;	;pmid	22770225;	;knapsack	C00001115;	;reaxys	1721978
chebi:107085				1-[[2-(1,2-benzoxazol-3-yl)-1-oxoethyl]amino]-3-(4-chlorophenyl)thiourea		XUNYVVQWXXJYEQ-UHFFFAOYSA-N	InChI=1S/C16H13ClN4O2S/c17-10-5-7-11(8-6-10)18-16(24)20-19-15(22)9-13-12-3-1-2-4-14(12)23-21-13/h1-8H,9H2,(H,19,22)(H2,18,20,24)	C16H13ClN4O2S	C1=CC=C2C(=C1)C(=NO2)CC(=O)NNC(=S)NC3=CC=C(C=C3)Cl	360.820				lincs	LSM-18439;	;formula	C16H13ClN4O2S
chebi:70294				Yungensin A		InChI=1S/C35H44O8/c1-9-11-25(37)27-29(39)23(28(38)22-15-16-34(6,7)43-31(22)27)18-24-30(40)26(21(5)36)33(42)35(8,32(24)41)17-14-20(4)13-10-12-19(2)3/h12,14-16,38-39,41-42H,9-11,13,17-18H2,1-8H3/b20-14+	2-{[5,7-dihydroxy-2,2-dimethyl-8-butanoyl-6-chromenyl]methyl}-3,5-dihydroxy-4-methyl-4-(3,7-dimethyl-2,6-octadienyl)-6-acetyl-2,5-cyclohexadien-1-one	YOGGZLWMZHDOQP-XSFVSMFZSA-N	C35H44O8	CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C\\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c(O)c2C=CC(C)(C)Oc12	592.71910				pmid	21043474;	;formula	C35H44O8
chebi:74563				1-oleoyl-2-linoleoyl-sn-glycero-3-phosphate(2-)		MVSJLGUSXDKOAR-PKJIHPHSSA-L	1-C18:1(omega-9)-2-C18:2(omega-6)-phosphatidate	696.93410	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate	C39H69O8P	1-(9Z)-octadecenoyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphate(2-)	InChI=1S/C39H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,37H,3-11,13,15-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b14-12-,19-17-,20-18-/t37-/m1/s1	1-(9Z)-octadecenoyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphate		chebi:58608		formula	C39H69O8P
chebi:50681				methotrexate(2-)		CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O	C20H20N8O5	FBOZXECLQNJBKD-ZDUSSCGKSA-L	(2S)-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)pentanedioate	InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-2/t13-/m0/s1	452.42372		chebi:28965		beilstein	6081035;	;formula	C20H20N8O5
chebi:63892				zerumbone		C15H22O	zerumbone	(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one	(E,E,E)-2,6,9,9-tetramethyl-2,6,10-cycloundecatrien-1-one	InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+	2E,6E,9E-humulatrien-8-one	GIHNTRQPEMKFKO-SKTNYSRSSA-N	218.33460	C\\C1=C/CC(C)(C)\\C=C\\C(=O)\\C(C)=C\\CC1		chebi:3992		kegg	C20262;	;formula	C15H22O;	;cas	471-05-6;	;patent	US2009239953;	;reaxys	3199411;	;pmid	21668645	1804548	21423870	20546845	21307568	21527993	20955360	21367956	19343171	20708800	15997145;	;metacyc	CPD-11421
chebi:85319				N-(2-carbamoylphenyl)-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide		InChI=1S/C25H21N3O4/c1-31-15-11-12-23(32-2)19(13-15)22-14-18(16-7-3-5-9-20(16)27-22)25(30)28-21-10-6-4-8-17(21)24(26)29/h3-14H,1-2H3,(H2,26,29)(H,28,30)	C25H21N3O4	CHEMBL1734228	ZINC01002505	COc1ccc(OC)c(c1)-c1cc(C(=O)Nc2ccccc2C(N)=O)c2ccccc2n1	N-(2-carbamoylphenyl)-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide	ST50933248	MLS001180419	OKXODNDIHCQYNF-UHFFFAOYSA-N	427.45190		chebi:51681	chebi:22702		pmid	21390037;	;formula	C25H21N3O4
chebi:28254		chebi:1600	chebi:20130		3-hydroxy-3-methyloxindole		3-hydroxy-3-methyloxindole	3-Methyldioxyindole	InChI=1S/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11)	C9H9NO2	1,3-dihydro-3-hydroxy-3-methyl-2H-indol-2-one	3-hydroxy-3-methyl-1,3-dihydro-2H-indol-2-one	163.17330	XCHBYBKNFIOSBB-UHFFFAOYSA-N	CC1(O)C(=O)Nc2ccccc12	3-Hydroxy-3-methyloxindole		chebi:38459		cas	3040-34-4;	;beilstein	133676;	;kegg	C05834;	;reaxys	133676;	;formula	C9H9NO2
chebi:4652				Dipterocarpol		CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C	Dipterocarpol	NJICGAVMYWKCMW-GWJXCKMPSA-N	C30H50O2	442.718	InChI=1S/C30H50O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-24,32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,27+,28-,29-,30+/m1/s1				cas	471-69-2;	;kegg	C08622;	;knapsack	C00003743;	;formula	C30H50O2
chebi:59503				beta-D-GlcpNAc-(1->3)-alpha-L-Rhap-(1->3)-alpha-L-Rhap		beta-D-GlcNAc-(1->3)-alpha-L-Rha-(1->3)-alpha-L-Rha	MRZLCZVJQAILHQ-BJRZJUBRSA-N	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose	C20H35NO14	GlcNAcbeta1-3Rhaalpha1-3Rhaalpha	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose	C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H]1O	513.49020	N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnose	InChI=1S/C20H35NO14/c1-5-10(24)16(14(28)18(30)31-5)35-20-15(29)17(11(25)6(2)32-20)34-19-9(21-7(3)23)13(27)12(26)8(4-22)33-19/h5-6,8-20,22,24-30H,4H2,1-3H3,(H,21,23)/t5-,6-,8+,9+,10-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20-/m0/s1				formula	C20H35NO14
chebi:65045				festuclavine(1+)		festuclavine	InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/p+1/t10-,13-,15-/m1/s1	C16H21N2	festuclavinium(1+)	(8beta)-6,8-dimethylergolin-6-ium	241.35130	[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](C)C[NH+]2C	VLMZMRDOMOGGFA-WDBKCZKBSA-O				pmid	20435769;	;formula	C16H21N2
chebi:80222				[Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] S-(2-methylpropanoyl)dihydrolipoyllysine		S-(2-Methylpropionyl)-dihydrolipoamide-E	C12H22NO2S2	CC(C)C(=O)SCCC(S)CCCCC(=O)N[*]	S-(2-Methylpropanoyl)-dihydrolipoamide-E	276.43900	Enzyme N6-(S-[2-methylpropanoyl]dihydrolipoyl)lysine				kegg	C15977;	;formula	C12H22NO2S2
chebi:106941				N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	C28H44F3N3O5	IUWUHICBQVKRRR-IZZGNVEXSA-N	InChI=1S/C28H44F3N3O5/c1-19-16-34(20(2)18-35)27(37)23-15-22(32(4)5)10-11-24(23)39-21(3)9-7-8-14-38-25(19)17-33(6)26(36)12-13-28(29,30)31/h10-11,15,19-21,25,35H,7-9,12-14,16-18H2,1-6H3/t19-,20+,21+,25-/m1/s1	559.662		chebi:24995		lincs	LSM-18295;	;formula	C28H44F3N3O5
chebi:84324				2-hydroxynervonate(1-)		2-hydroxynervonate(1-)	UFOOFOUFKSIFCD-KTKRTIGZSA-M	2-hydroxy-(15Z)-tetracosanoate	(15Z)-2-hydroxytetracos-15-enoate	C24H45O3	CCCCCCCC\\C=C/CCCCCCCCCCCCC(O)C([O-])=O	InChI=1S/C24H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25)24(26)27/h9-10,23,25H,2-8,11-22H2,1H3,(H,26,27)/p-1/b10-9-	381.61280		chebi:84325		formula	C24H45O3
chebi:105652				4-[2-(3-ethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)ethylidene]-6-(trifluoromethyl)-1H-pyrimidin-2-one		326.271	InChI=1S/C15H13F3N2O3/c1-2-23-12-7-9(4-6-11(12)21)3-5-10-8-13(15(16,17)18)20-14(22)19-10/h3-8H,2H2,1H3,(H2,19,20,22)	CCOC1=CC(=CC=C2C=C(NC(=O)N2)C(F)(F)F)C=CC1=O	C15H13F3N2O3	IPCNIIUTXXSPCZ-UHFFFAOYSA-N				lincs	LSM-17015;	;formula	C15H13F3N2O3
chebi:84237				3,5-dimethyloctane		CCCC(C)CC(C)CC	3,5-dimethyloctane	142.28170	C10H22	InChI=1S/C10H22/c1-5-7-10(4)8-9(3)6-2/h9-10H,5-8H2,1-4H3	VRHRGVJOUHJULC-UHFFFAOYSA-N		chebi:18310		cas	15869-93-9;	;reaxys	1696983;	;formula	C10H22;	;pmid	25518943
chebi:78872				1-(alk-1-enyl)-glycero-3-phosphoinositol(1-)		OC(COC=C[*])COP([O-])(=O)OC1C(O)C(O)C(O)C(O)C1O	C11H19O11PR		chebi:78873		formula	C11H19O11PR
chebi:94793				N-[(2S)-2,3-dihydroxypropyl]-3-(2-fluoro-4-iodoanilino)-4-pyridinecarboxamide		C15H15FIN3O3	InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1	C1=CC(=C(C=C1I)F)NC2=C(C=CN=C2)C(=O)NC[C@@H](CO)O	431.201	VIUAUNHCRHHYNE-JTQLQIEISA-N		chebi:25529		lincs	LSM-5946;	;formula	C15H15FIN3O3
chebi:46626				muoniomethane		[H]C([H])([H])*	muoniomethane	15.03452	CH3Mu				formula	CH3Mu
chebi:68502				3,3-dimethylglutaric acid		CC(C)(CC(O)=O)CC(O)=O	InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)	C7H12O4	160.16780	3,3-dimethylpentanedioic acid	DUHQIGLHYXLKAE-UHFFFAOYSA-N		chebi:28383		cas	4839-46-7;	;hmdb	HMDB02441;	;reaxys	1765439;	;formula	C7H12O4;	;pmid	22770225
chebi:131244				2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C21H33N3O5	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C21H33N3O5/c1-14-10-23(3)15(2)12-29-18-9-16(22-20(25)13-27-5)7-8-17(18)21(26)24(4)11-19(14)28-6/h7-9,14-15,19H,10-13H2,1-6H3,(H,22,25)/t14-,15+,19-/m1/s1	LHCHELWHGOXDMN-ZRGWGRIASA-N	407.505		chebi:24995		lincs	LSM-18064;	;formula	C21H33N3O5
chebi:111237				8-[(1-ethyl-3-piperidinyl)thio]-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one		APLDNAXBEDLBDA-UHFFFAOYSA-N	339.482	InChI=1S/C14H21N5OS2/c1-4-19-7-5-6-9(8-19)22-13-15-10-11(16-13)17(2)14(20)18(3)12(10)21/h9H,4-8H2,1-3H3,(H,15,16)	C14H21N5OS2	CCN1CCCC(C1)SC2=NC3=C(N2)C(=S)N(C(=O)N3C)C				lincs	LSM-22693;	;formula	C14H21N5OS2
chebi:34748				Ethamoxytriphetol		4-Methoxy-alpha-[4-[2-(diethylamino)ethoxy]phenyl]-alpha-phenylbenzeneethanol	KDYQVUUCWUPJGE-UHFFFAOYSA-N	Ethamoxytriphetol	CCN(CC)CCOc1ccc(cc1)C(O)(Cc1ccc(OC)cc1)c1ccccc1	C27H33NO3	InChI=1S/C27H33NO3/c1-4-28(5-2)19-20-31-26-17-13-24(14-18-26)27(29,23-9-7-6-8-10-23)21-22-11-15-25(30-3)16-12-22/h6-18,29H,4-5,19-21H2,1-3H3	419.557				cas	67-98-1;	;kegg	C14596;	;formula	C27H33NO3
chebi:33112				lead diacetate trihydrate		lead diacetate--water (1/3)	379.33388	MCEUZMYFCCOOQO-UHFFFAOYSA-L	lead(II) acetate trihydrate	lead diacetate trihydrate	InChI=1S/2C2H4O2.3H2O.Pb/c2*1-2(3)4;;;;/h2*1H3,(H,3,4);3*1H2;/q;;;;;+2/p-2	C4H12O7Pb	[H]O[H].[H]O[H].[H]O[H].CC1=[O][Pb]2(O1)OC(C)=[O]2	lead acetate trihydrate				beilstein	3730298;	;cas	6080-56-4;	;gmelin	44555;	;formula	C4H12O7Pb
chebi:132373				mesembryanthemoidigenic acid		CZWBKSDPBWNHGO-DPJNYECVSA-N	3beta,29-Dihydroxyolean-12-en-28-oic acid	(3beta)-3,29-dihydroxyolean-12-en-28-oic acid	C30H48O4	[C@@]12(C([C@@]3(C[C@@](CO)(C)CC[C@@]3(CC1)C(=O)O)[H])=CC[C@@]4([C@]5(CC[C@@H](C([C@@]5(CC[C@@]24C)[H])(C)C)O)C)[H])C	3beta,29-dihydroxyolean-12-en-28-oic acid	472.701	InChI=1S/C30H48O4/c1-25(2)21-9-12-29(6)22(27(21,4)11-10-23(25)32)8-7-19-20-17-26(3,18-31)13-15-30(20,24(33)34)16-14-28(19,29)5/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21-,22+,23-,26+,27-,28+,29+,30-/m0/s1		chebi:35868		cas	4871-87-8;	;knapsack	C00051540;	;pmid	19941264	17125224	25172756;	;formula	C30H48O4;	;reaxys	5648330
chebi:107758				N-[3-(1-azepanylsulfonyl)phenyl]-4-oxo-1-benzopyran-2-carboxamide		ZQWQMEGGIJJTCN-UHFFFAOYSA-N	426.487	C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)C3=CC(=O)C4=CC=CC=C4O3	C22H22N2O5S	InChI=1S/C22H22N2O5S/c25-19-15-21(29-20-11-4-3-10-18(19)20)22(26)23-16-8-7-9-17(14-16)30(27,28)24-12-5-1-2-6-13-24/h3-4,7-11,14-15H,1-2,5-6,12-13H2,(H,23,26)				lincs	LSM-19135;	;formula	C22H22N2O5S
chebi:83593				isopropyl (3-methyl-1-\{[1-(4-methylphenyl)ethyl]amino\}-1-oxobutan-2-yl)carbamate		isopropyl (3-methyl-1-{[1-(4-methylphenyl)ethyl]amino}-1-oxobutan-2-yl)carbamate	320.42650	InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)	NWUWYYSKZYIQAE-UHFFFAOYSA-N	C18H28N2O3	CC(C)OC(=O)NC(C(C)C)C(=O)NC(C)c1ccc(C)cc1		chebi:23003	chebi:22475		reaxys	11343634;	;formula	C18H28N2O3
chebi:98387				N-(cyclohexylmethyl)-2-[(2R,3S,6S)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		C22H30FN3O4	C1CCC(CC1)CNC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC(=CC=C3)F	PGYGWAGYUXBZHY-AABGKKOBSA-N	419.491	InChI=1S/C22H30FN3O4/c23-16-7-4-8-17(11-16)25-22(29)26-19-10-9-18(30-20(19)14-27)12-21(28)24-13-15-5-2-1-3-6-15/h4,7-11,15,18-20,27H,1-3,5-6,12-14H2,(H,24,28)(H2,25,26,29)/t18-,19+,20+/m1/s1				lincs	LSM-9766;	;formula	C22H30FN3O4
chebi:100190				(3R,6aS,8S,10aS)-8-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		CN(C)C(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2C(=O)NC3=CC(=CC=C3)OC)O	C21H31N3O6	SSPYWNJKRFMGCQ-XGXHKWSGSA-N	InChI=1S/C21H31N3O6/c1-23(2)20(26)10-17-7-8-18-19(30-17)13-29-12-15(25)11-24(18)21(27)22-14-5-4-6-16(9-14)28-3/h4-6,9,15,17-19,25H,7-8,10-13H2,1-3H3,(H,22,27)/t15-,17+,18+,19-/m1/s1	421.488				lincs	LSM-11567;	;formula	C21H31N3O6
chebi:116285				2-[2-hydroxy-6,7-dimethoxy-4-(4-morpholinyl)-1-naphthalenyl]-N-phenylacetamide		C24H26N2O5	422.475	RPWLKLZKOBXITE-UHFFFAOYSA-N	InChI=1S/C24H26N2O5/c1-29-22-12-17-18(13-23(22)30-2)20(26-8-10-31-11-9-26)15-21(27)19(17)14-24(28)25-16-6-4-3-5-7-16/h3-7,12-13,15,27H,8-11,14H2,1-2H3,(H,25,28)	COC1=C(C=C2C(=C1)C(=CC(=C2CC(=O)NC3=CC=CC=C3)O)N4CCOCC4)OC				lincs	LSM-27740;	;formula	C24H26N2O5
chebi:26452				pyrrolecarboxylate		pyrrolecarboxylates		chebi:35757		
chebi:91004				D-galactopyranose 6-phosphate(2-)		C6H11O9P	InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6?/m1/s1	[C@H]1(O)C(O)O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	D-galactopyranose 6-phosphate	NBSCHQHZLSJFNQ-SVZMEOIVSA-L	258.120	6-O-phosphonato-D-galactopyranose		chebi:61567		formula	C6H11O9P
chebi:88968				TG(18:1(9Z)/18:1(11Z)/18:2(9Z,12Z))[iso6]		TAG(18:1/18:1/18:2)	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O	TG(54:4)	TG(18:1n9/18:1n7/18:2n6)	1-Oleoyl-2-vaccenoyl-3-linoleoyl-glycerol	Tracylglycerol(54:4)	Triacylglycerol	C57H102O6	TG(18:1/18:1/18:2)	Tracylglycerol(18:1w9/18:1w7/18:2w6)	(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate	Tracylglycerol(18:1n9/18:1n7/18:2n6)	Tracylglycerol(18:1/18:1/18:2)	TAG(18:1n9/18:1n7/18:2n6)	883.418	TG(18:1w9/18:1w7/18:2w6)	InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,21,24-26,28-29,54H,4-15,17-18,20,22-23,27,30-53H2,1-3H3/b19-16-,24-21-,28-25-,29-26-/t54-/m0/s1	Triglyceride	TAG(18:1w9/18:1w7/18:2w6)	TAG(54:4)	DSCHILLYKXFUMK-HPOYRLRVSA-N		chebi:17855		hmdb	HMDB10458;	;pmid	20671299;	;formula	C57H102O6
chebi:91447				4-methyl-3-[[1-methyl-6-(3-pyridinyl)-4-pyrazolo[3,4-d]pyrimidinyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide		ZCCPLJOKGAACRT-UHFFFAOYSA-N	C26H20F3N7O	InChI=1S/C26H20F3N7O/c1-15-8-9-16(25(37)32-19-7-3-6-18(12-19)26(27,28)29)11-21(15)33-23-20-14-31-36(2)24(20)35-22(34-23)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,32,37)(H,33,34,35)	CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)NC3=NC(=NC4=C3C=NN4C)C5=CN=CC=C5	503.479		chebi:22702		lincs	LSM-1201;	;formula	C26H20F3N7O
chebi:80710				Neosurugatoxin		InChI=1S/C30H34BrN5O15/c1-29(48)22-8(5-32-23-13(34-22)24(44)36-28(47)35-23)12(30(29)9-3-2-7(31)4-10(9)33-27(30)46)25(45)50-20-17(41)15(39)16(40)18(42)21(20)51-26-19(43)14(38)11(37)6-49-26/h2-4,8,11-12,14-21,26,37-43,48H,5-6H2,1H3,(H,33,46)(H3,32,35,36,44,47)/t8-,11+,12+,14-,15-,16+,17-,18-,19+,20+,21+,26-,29+,30+/m0/s1	C[C@@]1(O)C2=Nc3c(NC[C@H]2[C@H](C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@]11C(=O)Nc2cc(Br)ccc12)[nH]c(=O)[nH]c3=O	BQGIDCZWFREXJV-FERWQKPKSA-N	C30H34BrN5O15	784.51900				cas	80680-43-9;	;kegg	C16761;	;formula	C30H34BrN5O15
chebi:93587				2-furanyl-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl]methanone		382.481	C20H22N4O2S	InChI=1S/C20H22N4O2S/c1-13-21-18(17-14-5-2-3-7-16(14)27-19(17)22-13)23-8-10-24(11-9-23)20(25)15-6-4-12-26-15/h4,6,12H,2-3,5,7-11H2,1H3	CC1=NC(=C2C3=C(CCCC3)SC2=N1)N4CCN(CC4)C(=O)C5=CC=CO5	GDPDARVUXXOYAJ-UHFFFAOYSA-N				lincs	LSM-4036;	;formula	C20H22N4O2S
chebi:77883				sodium (allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onate		(allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onic acid sodium salt	UPLQPMJKUOLNDM-SOGSHQOJSA-M	7-azido-7-epi-Kdo alpha-allyl glycoside sodium salt	325.25040	sodium allyl (6R)-6-[(1S)-1-azido-2-hydroxyethyl]-3-deoxy-beta-L-erythro-hex-2-ulopyranosidonate	sodium (prop-2-en-1-yl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onate	C11H16N3NaO7	InChI=1S/C11H17N3O7.Na/c1-2-3-20-11(10(18)19)4-7(16)8(17)9(21-11)6(5-15)13-14-12;/h2,6-9,15-17H,1,3-5H2,(H,18,19);/q;+1/p-1/t6-,7+,8+,9+,11+;/m0./s1	[Na+].OC[C@H](N=[N+]=[N-])[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O				reaxys	19681953;	;formula	C11H16N3NaO7;	;pmid	19681953
chebi:15465		chebi:18654	chebi:313	chebi:10976		(R)-methylmalonyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2R)-2-methyl-3-oxopropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	867.60816	C25H40N7O19P3S	MZFOKIKEPGUZEN-AGCMQPJKSA-N	(R)-2-Methyl-3-oxopropionyl-CoA	(R)-Methylmalonyl-CoA	C[C@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(R)-2-Methyl-3-oxopropanoyl-CoA	(R)-3-Oxo-2-methylpropanoyl-CoA	METHYLMALONYL-COENZYME A	InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13-,16-,17-,18+,22-/m1/s1		chebi:16625		drugbank	DB04045;	;pdbechem	MCA;	;kegg	C01213;	;formula	C25H40N7O19P3S
chebi:102722				(3R,6aS,8R,10aS)-N-(3-chlorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C26H32ClN3O5	QYSMODXJNCJWNA-PBBBXTDZSA-N	InChI=1S/C26H32ClN3O5/c1-17(18-6-3-2-4-7-18)28-25(32)13-22-10-11-23-24(35-22)16-34-15-21(31)14-30(23)26(33)29-20-9-5-8-19(27)12-20/h2-9,12,17,21-24,31H,10-11,13-16H2,1H3,(H,28,32)(H,29,33)/t17-,21-,22-,23+,24-/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)NC4=CC(=CC=C4)Cl)O	502.003				lincs	LSM-14068;	;formula	C26H32ClN3O5
chebi:27485		chebi:26332	chebi:8521		prostaglandin J2		UQOQENZZLBSFKO-POPPZSFYSA-N	9-Deoxy-delta-9-pgd2	334.44980	Prostaglandin J2	(5Z,13E,15S)-15-hydroxy-11-oxoprosta-5,9,13-trien-1-oic acid	9-Deoxy-delta-9-prostaglandin D2	C20H30O4	CCCCC[C@H](O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC(O)=O)C=CC1=O	InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1	PGJ2		chebi:26346		kegg	C05957;	;hmdb	HMDB02710;	;formula	C20H30O4;	;lipid_maps_instance	LMFA03010019;	;cas	60203-57-8;	;reaxys	8353080;	;pmid	12213491
chebi:70780				1-deoxy-11-oxopentalenate		(1S,3aR,5aS,8aR)-1,7,7-trimethyl-2-oxo-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylate	1-deoxy-11-oxopentalenate	1-deoxy-11-ketopentalenate	C15H19O3	InChI=1S/C15H20O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,15-/m1/s1	QNHNMKVZFMGGJB-LIEMUPCESA-M	247.30960	[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)C[C@@]1([H])C(=C2)C([O-])=O		chebi:35975		pmid	16704250;	;formula	C15H19O3;	;metacyc	CPD-13625
chebi:108609				N-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide		C24H32FN3O5S	493.593	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H]1CN(C)C)[C@@H](C)CO	VCRKNKMPQDEVAF-DGGJZMOXSA-N	InChI=1S/C24H32FN3O5S/c1-16-13-28(17(2)15-29)24(30)12-18-11-20(7-10-22(18)33-23(16)14-27(3)4)26-34(31,32)21-8-5-19(25)6-9-21/h5-11,16-17,23,26,29H,12-15H2,1-4H3/t16-,17+,23+/m1/s1		chebi:35358		lincs	LSM-20009;	;formula	C24H32FN3O5S
chebi:123686				1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		KAHNNCGHTWSOBA-CMSZEEODSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3	554.722	C31H46N4O5	InChI=1S/C31H46N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,36H,10-12,17,19-21H2,1-6H3,(H,32,38)/t22-,23+,24+,29+/m0/s1		chebi:24995		lincs	LSM-35128;	;formula	C31H46N4O5
chebi:129472				N-[[(2S,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]cyclobutanecarboxamide		InChI=1S/C21H28N2O2/c24-13-19-20(18(23-19)12-22-21(25)17-6-3-7-17)16-10-8-15(9-11-16)14-4-1-2-5-14/h4,8-11,17-20,23-24H,1-3,5-7,12-13H2,(H,22,25)/t18-,19-,20-/m1/s1	C21H28N2O2	340.460	OQZRXDCUCVSQCZ-VAMGGRTRSA-N	C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3CO)CNC(=O)C4CCC4				lincs	LSM-41023;	;formula	C21H28N2O2
chebi:18274		chebi:11394	chebi:1083	chebi:19259	chebi:4421	chebi:11567	chebi:19560	chebi:11568		2'-deoxyribonucleoside		C5H9O3R	2'-deoxyribonucleosides	2-Deoxy-D-ribosyl-base	2'-Deoxynucleoside	Deoxynucleoside	OC[C@H]1O[C@@H]([*])C[C@@H]1O	a 2'-deoxyribonucleoside		chebi:23636		kegg	C02269	C03216;	;formula	C5H9O3R
chebi:99905				(2S,3S,3aR,9bR)-N-cyclobutyl-3-(hydroxymethyl)-7-(4-methoxyphenyl)-1-methylsulfonyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		COC1=CC=C(C=C1)C2=CC=C3[C@H]4[C@@H](CN3C2=O)[C@@H]([C@H](N4S(=O)(=O)C)C(=O)NC5CCC5)CO	InChI=1S/C24H29N3O6S/c1-33-16-8-6-14(7-9-16)17-10-11-20-21-18(12-26(20)24(17)30)19(13-28)22(27(21)34(2,31)32)23(29)25-15-4-3-5-15/h6-11,15,18-19,21-22,28H,3-5,12-13H2,1-2H3,(H,25,29)/t18-,19-,21+,22-/m0/s1	MYJOCAZVFWJZEW-MPJJRAAHSA-N	C24H29N3O6S	487.571				lincs	LSM-11284;	;formula	C24H29N3O6S
chebi:120516				N-cyclopropyl-4-(2,3-dihydroindol-1-ylsulfonyl)benzenesulfonamide		InChI=1S/C17H18N2O4S2/c20-24(21,18-14-5-6-14)15-7-9-16(10-8-15)25(22,23)19-12-11-13-3-1-2-4-17(13)19/h1-4,7-10,14,18H,5-6,11-12H2	IIYVGELJZYVFQO-UHFFFAOYSA-N	378.469	C1CC1NS(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCC4=CC=CC=C43	C17H18N2O4S2		chebi:35358		lincs	LSM-31959;	;formula	C17H18N2O4S2
chebi:126401				1-[(1R)-2-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		C26H30FN3O3	CC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC(=CC=C5)F	KMOMJLPASCAXGN-QHCPKHFHSA-N	451.534	InChI=1S/C26H30FN3O3/c1-17(32)29-10-8-26(9-11-29)16-30(14-18-4-3-5-19(27)12-18)23(15-31)25-24(26)21-7-6-20(33-2)13-22(21)28-25/h3-7,12-13,23,28,31H,8-11,14-16H2,1-2H3/t23-/m0/s1				lincs	LSM-37966;	;formula	C26H30FN3O3
chebi:65375				agrochelin		(3S)-3-hydroxy-3-{(2S,4R)-2-[(4R)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl}-2,2-dimethylpropanoic acid	QZBCDLLHQSDFIG-ZEVBXJOLSA-N	C23H34N2O4S2	[H][C@]1(CS[C@]([H])(N1C)[C@@]1([H])CSC(=N1)c1c(O)cccc1CCCCC)[C@@H](O)C(C)(C)C(O)=O	466.65700	InChI=1S/C23H34N2O4S2/c1-5-6-7-9-14-10-8-11-17(26)18(14)20-24-15(12-30-20)21-25(4)16(13-31-21)19(27)23(2,3)22(28)29/h8,10-11,15-16,19,21,26-27H,5-7,9,12-13H2,1-4H3,(H,28,29)/t15-,16+,19-,21+/m1/s1		chebi:35969		pmid	10656570;	;formula	C23H34N2O4S2;	;reaxys	8520154
chebi:83267				filipin III		Filimarisin	(3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-4,6,8,10,12,14,16,27-octahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyloxacyclooctacosa-17,19,21,23,25-pentaen-2-one	14-Deoxylagosin	CCCCC[C@@H](O)[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)\\C(C)=C\\C=C\\C=C\\C=C\\C=C\\[C@H](O)[C@@H](C)OC1=O	InChI=1S/C35H58O11/c1-4-5-11-16-31(42)34-33(44)22-29(40)20-27(38)18-25(36)17-26(37)19-28(39)21-32(43)23(2)14-12-9-7-6-8-10-13-15-30(41)24(3)46-35(34)45/h6-10,12-15,24-34,36-44H,4-5,11,16-22H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,23-14+/t24-,25+,26-,27+,28-,29+,30+,31-,32+,33+,34-/m1/s1	filipinum	filipina	Filipin	654.82840	IMQSIXYSKPIGPD-YQRUMEKGSA-N	filipine	C35H58O11		chebi:25106		kegg	D04186;	;formula	C35H58O11;	;cas	480-49-9;	;reaxys	7326798;	;knapsack	C00018791;	;pmid	5453318
chebi:92482				5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid		XZFRIPGNUQRGPI-UHZRXMQZSA-N	InChI=1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h7,10-11,16-20,22-23H,2-6,8-9,12-14H2,1H3,(H,24,25)/t16-,17-,18+,19-,20+/m0/s1	350.493	C21H34O4	CCCCC[C@@H](C=C[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=CCCCC(=O)O)C2)O)O		chebi:26347		lincs	LSM-2602;	;formula	C21H34O4
chebi:119860				5-[(4-fluorophenyl)methylamino]-2-(2-methoxyphenyl)-4-oxazolecarbonitrile		ULBWRFXUHUOWPV-UHFFFAOYSA-N	COC1=CC=CC=C1C2=NC(=C(O2)NCC3=CC=C(C=C3)F)C#N	InChI=1S/C18H14FN3O2/c1-23-16-5-3-2-4-14(16)17-22-15(10-20)18(24-17)21-11-12-6-8-13(19)9-7-12/h2-9,21H,11H2,1H3	C18H14FN3O2	323.322				lincs	LSM-31304;	;formula	C18H14FN3O2
chebi:80238				T-kinin		Ile-Ser-bradykinin	C59H89N17O14	CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O	GKCWYHPGFSRBQV-WRBAKOPXSA-N	InChI=1S/C59H89N17O14/c1-3-34(2)47(60)53(85)72-41(32-77)50(82)69-37(19-10-24-65-58(61)62)54(86)76-28-14-23-45(76)56(88)75-27-12-21-43(75)51(83)67-31-46(79)68-39(29-35-15-6-4-7-16-35)48(80)73-42(33-78)55(87)74-26-13-22-44(74)52(84)71-40(30-36-17-8-5-9-18-36)49(81)70-38(57(89)90)20-11-25-66-59(63)64/h4-9,15-18,34,37-45,47,77-78H,3,10-14,19-33,60H2,1-2H3,(H,67,83)(H,68,79)(H,69,82)(H,70,81)(H,71,84)(H,72,85)(H,73,80)(H,89,90)(H4,61,62,65)(H4,63,64,66)/t34-,37-,38-,39-,40-,41-,42-,43-,44-,45-,47-/m0/s1	1260.44350		chebi:16670		kegg	C16008;	;formula	C59H89N17O14
chebi:44962		chebi:44959	chebi:439820	chebi:44925		D-alpha-phenylglycine		151.16260	(2R)-amino(phenyl)acetic acid	C8H9NO2	N[C@@H](C(O)=O)c1ccccc1	D-(-)-alpha-Phenylglycine	InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m1/s1	(R)-phenylglycine	D-PHENYLGLYCINE	ZGUNAGUHMKGQNY-SSDOTTSWSA-N		chebi:55484		cas	875-74-1;	;pdbechem	PG9;	;formula	151.16260	C8H9NO2;	;gmelin	364514;	;beilstein	2208676;	;pmid	7716788	20815935
chebi:125833				D-phenylalanine betaine		D-N,N,N-trimethylphenylalanine	C12H17NO2	N,N,N-trimethyl-D-phenylalanine	XTFQIRIHLGODFV-LLVKDONJSA-N	InChI=1S/C12H17NO2/c1-13(2,3)11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-/m1/s1	207.269	C([C@@H](CC1=CC=CC=C1)[N+](C)(C)C)([O-])=O	(2R)-3-phenyl-2-(trimethylazaniumyl)propanoate		chebi:90138		formula	C12H17NO2
chebi:37333				gadodiamide		gadolinium [bis(2-{(carboxylatomethyl)[2-(methylamino)-2-oxoethyl]amino}ethyl)amino]acetate	InChI=1S/C16H29N5O8.Gd/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);/q;+3/p-3	HZHFFEYYPYZMNU-UHFFFAOYSA-K	CNC1=[O][Gd+3]234567[O-]C(=O)C[N]2(CC[N]3(CC(=O)[O-]4)C1)CC[N]5(CC(=O)[O-]6)CC(NC)=[O]7	gadolinium 5,8-bis(carboxylatomethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oate	573.66000	[N,N-bis(2-{[(carboxy-kappaO)methyl][2-(methylamino)-2-(oxo-kappaO)ethyl]amino-kappaN}ethyl)glycinato(3-)-kappa(2)N,O]gadolinium	C16H26GdN5O8				cas	131410-48-5;	;wikipedia	Gadodiamide;	;formula	C16H26GdN5O8;	;drugbank	DB00225
chebi:65209				E-3810 free base		443.49440	CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12	6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methyl-1-naphthamide	C26H25N3O4	InChI=1S/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30)	E-3810 amine	CUDVHEFYRIWYQD-UHFFFAOYSA-N		chebi:35618	chebi:48739		reaxys	18478470;	;formula	C26H25N3O4
chebi:62062				6-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-NHAc		InChI=1S/C20H35NO15/c1-5-9(25)11(27)14(30)19(32-5)36-17-10(26)7(3-22)34-20(15(17)31)35-16-8(4-23)33-18(21-6(2)24)13(29)12(16)28/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7-,8-,9+,10+,11+,12-,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1	C[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(C)=O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	6-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-N-acetyl-beta-D-glucopyranosylamine	MEQZUTPKVDSXMR-LPNIXPJGSA-N	529.48960	6-deoxy-alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosylamine	C20H35NO15				reaxys	9242890;	;formula	C20H35NO15;	;pmid	12151204
chebi:105744				1-[4-ethoxy-3-[[[4-(2-oxolanylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]thio]methyl]phenyl]ethanone		C22H25N3O3S2	443.585	CCOC1=C(C=C(C=C1)C(=O)C)CSC2=NN=C(N2CC3CCCO3)C4=CC=CS4	InChI=1S/C22H25N3O3S2/c1-3-27-19-9-8-16(15(2)26)12-17(19)14-30-22-24-23-21(20-7-5-11-29-20)25(22)13-18-6-4-10-28-18/h5,7-9,11-12,18H,3-4,6,10,13-14H2,1-2H3	XNHXVLSNARLKHW-UHFFFAOYSA-N		chebi:76224		lincs	LSM-17106;	;formula	C22H25N3O3S2
chebi:47947				keto-D-tagatose 6-phosphate		keto-D-lyxo-hex-2-ulose 6-(dihydrogen phosphate)	OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O	GSXOAOHZAIYLCY-PBXRRBTRSA-N	InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6+/m1/s1	260.13578	keto-D-tagatose 6-(dihydrogen phosphate)	C6H13O9P		chebi:17837		beilstein	1728992;	;formula	C6H13O9P
chebi:58565				5-hydroxyimidazole-4-acetate		YHUKSLQXRSAEOH-UHFFFAOYSA-M	C=1NC(=C(CC(=O)[O-])N1)O	C5H5N2O3	InChI=1S/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2,10H,1H2,(H,6,7)(H,8,9)/p-1	(5-hydroxy-1H-imidazol-4-yl)acetate	141.105		chebi:38466		formula	C5H5N2O3
chebi:34232				2,4'-dichlorobiphenyl		PCB 8	UFNIBRDIUNVOMX-UHFFFAOYSA-N	2,4'-dichloro-1,1'-biphenyl	InChI=1S/C12H8Cl2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H	2,4'-Dichlorobiphenyl	C12H8Cl2	223.09732	Clc1ccc(cc1)-c1ccccc1Cl	1,1'-Biphenyl, 2,4'-dichloro-		chebi:36718		cas	34883-43-7;	;kegg	C14246;	;formula	C12H8Cl2
chebi:15936		chebi:4265	chebi:21118	chebi:57574	chebi:13033		aldehydo-D-xylose		aldehydo-D-xylose	(+)-Xylose	Wood sugar	(D)-Xylose	PYMYPHUHKUWMLA-VPENINKCSA-N	D-xylose	D-Xyl	D-xylo-pentose	D-Xylose	150.12990	OC[C@@H](O)[C@H](O)[C@@H](O)C=O	InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1	C5H10O5		chebi:65327		beilstein	1562108;	;cas	58-86-6;	;kegg	C00181;	;gmelin	486611;	;formula	C5H10O5
chebi:59754				beta-amino-fatty acid		beta-amino-fatty acids	beta-amino-fatty acid	beta-amino FA	beta-amino-FA		chebi:59650		pmid	1730046;	;formula	
chebi:31852				Militarinone C		423.546	C26H33NO4	InChI=1S/C26H33NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(27-26(24)31)16-20-10-12-21(28)13-11-20/h6-13,15,17,19,22,28-29H,5,14,16H2,1-4H3,(H,27,31)/b8-6+,9-7+,18-15+,24-23+/t17-,19-,22?/m1/s1	CC[C@@H](C)C[C@@H](C)\\C=C(C)\\C=C\\C=C\\C(O)=C1/C(=O)NC(Cc2ccc(O)cc2)C1=O	OHRSQSHXRITGEV-WNHHMECXSA-N	Militarinone C				kegg	C12335;	;formula	C26H33NO4
chebi:59405				E. coli O5:K4:H4 O-specific polysaccharide		E. coli O5:K4:H4 O-PS repeating unit	[(->4)-beta-D-Qui3NAc-(1->3)-beta-D-Rib-(1->4)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->)]n	(C27H44N2O19)n	[(->4)-beta-D-Quip3NAc-(1->3)-beta-D-Ribf-(1->4)-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->)]n	Escherichia coli O5:K4:H4 O-specific polysaccharide				pmid	15721335;	;formula	(C27H44N2O19)n
chebi:125141				5-[2-(4-aminophenyl)ethenyl]benzene-1,3-diol		MDUTXYLPODCITG-UHFFFAOYSA-N	227.259	C14H13NO2	InChI=1S/C14H13NO2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,16-17H,15H2	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)N				lincs	LSM-36604;	;formula	C14H13NO2
chebi:41948		chebi:41946	chebi:4761		2-(difluoromethyl)ornithine		Eflornithine	DL-Ornithine, 2-(difluoromethyl)-	DFMO	2,5-diamino-2-(difluoromethyl)pentanoic acid	C6H12F2N2O2	NCCCC(N)(C(F)F)C(O)=O	2-(difluoromethyl)ornithine	VLCYCQAOQCDTCN-UHFFFAOYSA-N	182.16850	alpha-difluoromethylornithine	InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)	ALPHA-DIFLUOROMETHYLORNITHINE		chebi:24068		wikipedia	Eflornithine;	;cas	70052-12-9	67037-37-0;	;pdbechem	DMO;	;kegg	D07883	C07997;	;formula	182.16850	C6H12F2N2O2;	;beilstein	2250529;	;drugbank	DB03856;	;pmid	23771434	24144414	16541214;	;reaxys	2250529
chebi:60188		chebi:63138	chebi:62977		alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-alpha-D-Galp-(1->3)-D-Galp		OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](O)C(O)O[C@H](CO)[C@@H]4O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	Galalpha1-3Galbeta1-4Galalpha1-3Gal	alphaGal1-3betaGal1-4alphaGal1-3Gal	C24H42O21	alpha-Gal-(1->3)-beta-Gal-(1->4)-alpha-Gal-(1->3)-Gal	666.57770	alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-alpha-D-galactopyranosyl-(1->3)-D-galactopyranose	3alpha,4beta,3alpha-galactotetraose	alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-alpha-D-Gal-(1->3)-D-Gal	HEAHRYDVILRNFD-FGKFJTINSA-N	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-alpha-D-galactosyl-(1->3)-D-galactose	InChI=1S/C24H42O21/c25-1-5-9(29)12(32)14(34)22(40-5)45-20-11(31)7(3-27)41-24(17(20)37)43-18-8(4-28)42-23(15(35)13(18)33)44-19-10(30)6(2-26)39-21(38)16(19)36/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+,13-,14-,15-,16-,17-,18+,19+,20+,21?,22-,23-,24+/m1/s1	(Gal)4				beilstein	1633281;	;kegg	G07522;	;pmid	19913595	8154046;	;formula	666.57770	C24H42O21;	;reaxys	1633281
chebi:92568				2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole		CFTOTSJVQRFXOF-UHFFFAOYSA-N	C11H12N2	172.227	C1CNCC2=C1C3=CC=CC=C3N2	InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2				lincs	LSM-2711;	;formula	C11H12N2
chebi:28295		chebi:19570	chebi:41702	chebi:1087		2-deoxystreptamine		N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O	(1R,2r,3S,4R,6S)-4,6-diaminocyclohexane-1,2,3-triol	162.18700	Deoxystreptamine	C6H14N2O3	DTFAJAKTSMLKAT-JDCCYXBGSA-N	2-Desoxystreptamine	4,6-diamino-1,2,3-cyclohexanetriol	2-Deoxystreptamine	InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5-,6-				cas	2037-48-1;	;pdbechem	CYY;	;kegg	C02627;	;formula	C6H14N2O3;	;beilstein	2802188;	;reaxys	2802188;	;metacyc	CPD-10151;	;pmid	23108876	24440302
chebi:120029				4-[(1,3-diphenyl-4-pyrazolyl)methylidene]-3-methyl-1H-pyrazol-5-one		DGSFFYVACCJJGR-UHFFFAOYSA-N	CC1=NNC(=O)C1=CC2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4	InChI=1S/C20H16N4O/c1-14-18(20(25)22-21-14)12-16-13-24(17-10-6-3-7-11-17)23-19(16)15-8-4-2-5-9-15/h2-13H,1H3,(H,22,25)	328.368	C20H16N4O				lincs	LSM-31472;	;formula	C20H16N4O
chebi:131329				3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2,2-dimethyloxirane		222.367	O1C(C1(C)C)CC/C=C(/CCC=C(C)C)\\C	3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2,2-dimethyloxirane	C15H26O	InChI=1S/C15H26O/c1-12(2)8-6-9-13(3)10-7-11-14-15(4,5)16-14/h8,10,14H,6-7,9,11H2,1-5H3/b13-10+	GDZKVFAAHPZNAI-JLHYYAGUSA-N		chebi:32955		formula	C15H26O
chebi:117368				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		441.478	CLWRRFDHWRUPJJ-DUCQWWKISA-N	C23H27N3O6	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=N4	InChI=1S/C23H27N3O6/c1-30-13-22(29)26-14-5-6-19-17(8-14)18-9-16(31-20(12-27)23(18)32-19)10-21(28)25-11-15-4-2-3-7-24-15/h2-8,16,18,20,23,27H,9-13H2,1H3,(H,25,28)(H,26,29)/t16-,18-,20+,23+/m1/s1				lincs	LSM-28817;	;formula	C23H27N3O6
chebi:70808				3-(imidazol-1-yl)lactic acid		OC(Cn1ccnc1)C(O)=O	JTYMXXCJQKGGFG-UHFFFAOYSA-N	156.13930	C6H8N2O3	1-Imidazolelactic acid	2-hydroxy-3-(1H-imidazol-1-yl)propanoic acid	InChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11)		chebi:38307	chebi:49302		hmdb	HMDB02320;	;pmid	22770225;	;formula	C6H8N2O3
chebi:73320				1-(alk-1-enyl)-2-acyl-sn-glycerol		1-O-(alk-1-enyl)-2-acyl-sn-glycerol	OC[C@@H](COC=C[*])OC([*])=O	C6H8O4R2		chebi:77999	chebi:52595		formula	C6H8O4R2
chebi:104207				N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-methyl-1-piperidinyl)acetamide		318.368	InChI=1S/C17H22N2O4/c1-11-5-3-4-6-19(11)9-17(21)18-14-8-16-15(22-10-23-16)7-13(14)12(2)20/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,21)	LULPXNLMGSBWQQ-UHFFFAOYSA-N	C17H22N2O4	CC1CCCCN1CC(=O)NC2=CC3=C(C=C2C(=O)C)OCO3		chebi:22475		lincs	LSM-15571;	;formula	C17H22N2O4
chebi:95578				N-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide		519.699	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)C(=O)C3CCCCC3)[C@@H](C)CO	InChI=1S/C27H41N3O5S/c1-20-17-30(21(2)19-31)36(33,34)26-14-13-22(10-9-15-28(3)4)16-24(26)35-25(20)18-29(5)27(32)23-11-7-6-8-12-23/h13-14,16,20-21,23,25,31H,6-8,11-12,15,17-19H2,1-5H3/t20-,21+,25+/m1/s1	C27H41N3O5S	UDLZIJJYMLYVSF-CZSZKKDXSA-N		chebi:35618		lincs	LSM-6957;	;formula	C27H41N3O5S
chebi:84115				antazoline		REYFJDPCWQRWAA-UHFFFAOYSA-N	C(N(Cc1ccccc1)c1ccccc1)C1=NCCN1	InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)	265.35290	2-(N-Benzylanilinomethyl)-2-imidazoline	antazolina	antazoline	C17H19N3	antazolinum	2-(N-Phenyl-N-benzylaminomethyl)imidazoline	N-benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline	4,5-Dihydro-N-phenyl-N-phenylmethyl-1H-imidazole-2-methanamine				wikipedia	Antazoline;	;lincs	LSM-6023;	;kegg	D07458;	;hmdb	HMDB15689;	;formula	C17H19N3;	;cas	91-75-8;	;drugbank	DB08799;	;pmid	3793827	1180129	23847054	712601	9145778	23990192	22967497	23669609	5792228	16394564	7199833;	;reaxys	233924
chebi:110792				2-methoxy-N-[(4S,7S,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		513.627	InChI=1S/C28H39N3O6/c1-19-14-31(15-21-9-7-8-10-24(21)35-5)20(2)17-37-25-12-11-22(29-27(32)18-34-4)13-23(25)28(33)30(3)16-26(19)36-6/h7-13,19-20,26H,14-18H2,1-6H3,(H,29,32)/t19-,20-,26+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3OC	PWYLLXJABFYBFY-CUVVAGTFSA-N	C28H39N3O6		chebi:24995		lincs	LSM-22236;	;formula	C28H39N3O6
chebi:116841				2-(4-fluoro-3-nitrophenyl)-4,4-dimethyl-5H-oxazole		InChI=1S/C11H11FN2O3/c1-11(2)6-17-10(13-11)7-3-4-8(12)9(5-7)14(15)16/h3-5H,6H2,1-2H3	YTCYEKCFTMOMEJ-UHFFFAOYSA-N	238.215	CC1(COC(=N1)C2=CC(=C(C=C2)F)[N+](=O)[O-])C	C11H11FN2O3				lincs	LSM-28292;	;formula	C11H11FN2O3
chebi:100668				(2R,3R,3aS,9bS)-1-[cyclobutyl(oxo)methyl]-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester		InChI=1S/C24H25FN2O5/c1-32-24(31)21-18(12-28)17-11-26-19(20(17)27(21)22(29)14-3-2-4-14)10-9-16(23(26)30)13-5-7-15(25)8-6-13/h5-10,14,17-18,20-21,28H,2-4,11-12H2,1H3/t17-,18-,20+,21-/m1/s1	C24H25FN2O5	440.465	COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)F)[C@H]2N1C(=O)C5CCC5)CO	YQHVQTZYSLOMSV-RMVXJAJNSA-N		chebi:51569		lincs	LSM-12042;	;formula	C24H25FN2O5
chebi:102441				3-methoxy-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		559.697	InChI=1S/C33H41N3O5/c1-23-20-36(17-16-25-10-7-6-8-11-25)24(2)22-41-30-15-14-27(19-29(30)33(38)35(3)21-31(23)40-5)34-32(37)26-12-9-13-28(18-26)39-4/h6-15,18-19,23-24,31H,16-17,20-22H2,1-5H3,(H,34,37)/t23-,24+,31-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4	C33H41N3O5	OXAYHDRNXZXDOZ-JLELKNTQSA-N		chebi:24995		lincs	LSM-13792;	;formula	C33H41N3O5
chebi:101367				2-[(1R,3R,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		InChI=1S/C23H28N2O7S/c1-30-10-9-24-22(27)13-16-12-19-18-11-15(25-33(28,29)17-5-3-2-4-6-17)7-8-20(18)32-23(19)21(14-26)31-16/h2-8,11,16,19,21,23,25-26H,9-10,12-14H2,1H3,(H,24,27)/t16-,19-,21-,23+/m1/s1	C23H28N2O7S	476.545	COCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4	GQLDDSCVBIFPRR-WACMXJRTSA-N		chebi:35358		lincs	LSM-12731;	;formula	C23H28N2O7S
chebi:72561				Ins-1-P-Cer(d20:0/30:0)(1-)		(2S,3R)-3-hydroxy-2-(triacontanoylamino)icosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC	1005.45500	RQMAVRPBPQCOQQ-LYNYOQRDSA-M	inositol-P-ceramide-A (20:0/30:0)	IPC-A 20:0/30:0	C56H111NO11P	InChI=1S/C56H112NO11P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-50(59)57-48(47-67-69(65,66)68-56-54(63)52(61)51(60)53(62)55(56)64)49(58)45-43-41-39-37-35-33-31-18-16-14-12-10-8-6-4-2/h48-49,51-56,58,60-64H,3-47H2,1-2H3,(H,57,59)(H,65,66)/p-1/t48-,49+,51-,52-,53+,54+,55+,56-/m0/s1		chebi:72460		formula	C56H111NO11P
chebi:117656				4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C29H50N4O7S/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-41(7,37)38)13-14-26(25)40-23(3)11-8-9-16-39-27(21)19-32(6)28(35)12-10-15-31(4)5/h13-14,17,21-23,27,30,34H,8-12,15-16,18-20H2,1-7H3/t21-,22-,23+,27-/m1/s1	MTZUJVYQNWSRMQ-IQXSCUCBSA-N	C29H50N4O7S	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	598.797		chebi:24995		lincs	LSM-29105;	;formula	C29H50N4O7S
chebi:64339				N(1)-aminoaminopropylagmatine		187.28580	InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)	1-{4-[(3-aminopropyl)amino]butyl}guanidine	XYCUJKFFVBCJEF-UHFFFAOYSA-N	NCCCNCCCCNC(N)=N	C8H21N5	N(1)-(3-aminoaminopropyl)agmatine				pmid	17429571;	;formula	C8H21N5
chebi:115517				5-[2-[[2-[[2-furanyl(oxo)methyl]amino]phenyl]-oxomethoxy]-1-oxoethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester		438.431	C23H22N2O7	InChI=1S/C23H22N2O7/c1-4-30-23(29)19-13(2)20(24-14(19)3)17(26)12-32-22(28)15-8-5-6-9-16(15)25-21(27)18-10-7-11-31-18/h5-11,24H,4,12H2,1-3H3,(H,25,27)	NFJSJDPZIWMCCE-UHFFFAOYSA-N	CCOC(=O)C1=C(NC(=C1C)C(=O)COC(=O)C2=CC=CC=C2NC(=O)C3=CC=CO3)C				lincs	LSM-26974;	;formula	C23H22N2O7
chebi:93854				LSM-4415		JCKCOVOIHXSXFR-UHFFFAOYSA-N	CC1=C(SC(=C1C(=O)OC)NC(=O)CC2C(=O)NC3=CC=CC4=C3C(=CC=C4)N2)C	C22H21N3O4S	InChI=1S/C22H21N3O4S/c1-11-12(2)30-21(18(11)22(28)29-3)25-17(26)10-16-20(27)24-15-9-5-7-13-6-4-8-14(23-16)19(13)15/h4-9,16,23H,10H2,1-3H3,(H,24,27)(H,25,26)	423.487		chebi:22475		lincs	LSM-4415;	;formula	C22H21N3O4S
chebi:60873				2',3'-cyclic UMP(1-)		OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)n1ccc(=O)[nH]c1=O	305.15810	2',3'-cyclic UMP	InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/p-1/t4-,6-,7-,8-/m1/s1	HWDMHJDYMFRXOX-XVFCMESISA-M	uridine 2',3'-phosphate	C9H10N2O8P				reaxys	3915271;	;formula	C9H10N2O8P;	;metacyc	CPD-3725
chebi:63274				4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc(2-)		ZEUCJYOQJTZLFJ-RBCDGZSOSA-L	457.36400	C14H19NO14S	2-(acetylamino)-2-deoxy-3-O-(4-deoxy-2-O-sulfonato-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose	2-acetamido-2-deoxy-3-O-(4-deoxy-2-O-sulfonato-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose	InChI=1S/C14H21NO14S/c1-4(17)15-8-11(9(19)7(3-16)26-13(8)22)28-14-10(29-30(23,24)25)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9-,10+,11+,13+,14-/m0/s1	4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O		chebi:63551	chebi:58958	chebi:35757		pmid	19416976;	;formula	C14H19NO14S
chebi:133621				valanimycin		C7H12N2O3	InChI=1S/C7H12N2O3/c1-5(2)4-9(12)8-6(3)7(10)11/h5H,3-4H2,1-2H3,(H,10,11)/b9-8-	DTXMRELKPKEPSO-HJWRWDBZSA-N	172.182	CC(C/[N+](=N/C(C(O)=O)=C)/[O-])C				cas	101961-60-8;	;pmid	3754251	18451033;	;formula	C7H12N2O3
chebi:86071				caffeyl alcohol		OCC=Cc1ccc(O)c(O)c1	4-(3-hydroxyprop-1-en-1-yl)benzene-1,2-diol	C9H10O3	InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2	ZCKDCRKBURQZPT-UHFFFAOYSA-N	166.17390		chebi:18135		wikipedia	Caffeyl_alcohol;	;kegg	C12206;	;formula	C9H10O3;	;pmid	14745009;	;knapsack	C00007310;	;reaxys	20702109
chebi:368				(S)-(-)-citronellal		(3S)-3,7-dimethyloct-6-enal	InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1	(S)-3,7-Dimethyloct-6-enal	(3S)-3,7-dimethyl-6-octenal	(3S)-(-)-citronellal	(S)-(-)-Citronellal	C10H18O	154.24932	NEHNMFOYXAPHSD-JTQLQIEISA-N	[H]C(=O)C[C@@H](C)CCC=C(C)C	(S)-3,7-dimethyl-6-octenal		chebi:47856		beilstein	4654383	1720790;	;kegg	C11384;	;formula	C10H18O;	;gmelin	2038127;	;lipid_maps_instance	LMPR0102010011;	;cas	5949-05-3;	;knapsack	C00010309
chebi:78902				L-canavanine(1+)		InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/t3-/m0/s1	FSBIGDSBMBYOPN-VKHMYHEASA-O	NC(=[NH2+])NOCC[C@H]([NH3+])C([O-])=O	(2S)-2-azaniumyl-4-({[ammonio(imino)methyl]amino}oxy)butanoate	177.18120	L-canavaninium	L-canavanine cation	C5H13N4O3				metacyc	CANAVANINE;	;formula	C5H13N4O3
chebi:109025				7-hydroxy-8-methyl-4-[[methyl-(phenylmethyl)amino]methyl]-1-benzopyran-2-one		309.360	CC1=C(C=CC2=C1OC(=O)C=C2CN(C)CC3=CC=CC=C3)O	XIVGYNCEYFXQKN-UHFFFAOYSA-N	InChI=1S/C19H19NO3/c1-13-17(21)9-8-16-15(10-18(22)23-19(13)16)12-20(2)11-14-6-4-3-5-7-14/h3-10,21H,11-12H2,1-2H3	C19H19NO3				lincs	LSM-20423;	;formula	C19H19NO3
chebi:111846				N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C	GLJKQBVQGMWNRJ-AXHZCLLHSA-N	InChI=1S/C26H35N3O4/c1-18-15-28(3)19(2)17-33-23-14-21(27-25(30)13-20-9-7-6-8-10-20)11-12-22(23)26(31)29(4)16-24(18)32-5/h6-12,14,18-19,24H,13,15-17H2,1-5H3,(H,27,30)/t18-,19-,24+/m0/s1	C26H35N3O4	453.575		chebi:24995		lincs	LSM-23259;	;formula	C26H35N3O4
chebi:94075				4-[2-(9-methyl-6-indolo[3,2-b]quinoxalinyl)ethyl]morpholine		CC1=CC2=C(C=C1)N(C3=NC4=CC=CC=C4N=C23)CCN5CCOCC5	GGOHFJAXUJJYNI-UHFFFAOYSA-N	346.426	InChI=1S/C21H22N4O/c1-15-6-7-19-16(14-15)20-21(23-18-5-3-2-4-17(18)22-20)25(19)9-8-24-10-12-26-13-11-24/h2-7,14H,8-13H2,1H3	C21H22N4O				lincs	LSM-4680;	;formula	C21H22N4O
chebi:125604				3-(aminomethyl)phenol		C1=CC(=CC(=C1)O)CN	JNZYADHPGVZMQK-UHFFFAOYSA-N	InChI=1S/C7H9NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H,5,8H2	123.153	C7H9NO				lincs	LSM-37150;	;formula	C7H9NO
chebi:31929				Obliquine		448.512	MNZZTIOCKJEHEP-XVZHEKKHSA-N	CO[C@H]1C[C@@H]2N(C)C(=O)[C@H]3N(CCc4ccc(O)cc4)Cc4cc5OCOc5cc4[C@@]23C=C1	Obliquine	InChI=1S/C26H28N2O5/c1-27-23-12-19(31-2)7-9-26(23)20-13-22-21(32-15-33-22)11-17(20)14-28(24(26)25(27)30)10-8-16-3-5-18(29)6-4-16/h3-7,9,11,13,19,23-24,29H,8,10,12,14-15H2,1-2H3/t19-,23+,24-,26+/m1/s1	C26H28N2O5				kegg	C12183;	;formula	C26H28N2O5
chebi:8179				Phyllodulcin		InChI=1S/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m1/s1	C16H14O5	PBILBHLAPJTJOT-CQSZACIVSA-N	286.280	Phyllodulcin	COc1ccc(cc1O)[C@H]1Cc2cccc(O)c2C(=O)O1		chebi:24676		cas	21499-23-0;	;kegg	C10274;	;knapsack	C00002894;	;formula	C16H14O5
chebi:119237				LSM-30686		InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-38-29(21)18-31(3)39(35,36)25-15-13-24(37-4)14-16-25/h5-16,21-22,29,33H,17-20H2,1-4H3/t21-,22-,29-/m0/s1	C30H36N2O6S	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO	552.684	UOSMRAYIPQIEAB-SYZUXVNWSA-N		chebi:35358		lincs	LSM-30686;	;formula	C30H36N2O6S
chebi:71000				evomonoside		Digitoxigenin rhamnoside	520.65490	Evomonosid	3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-14-hydroxy-5beta-card-20(22)-enolide	digitoxigenin alpha-L-rhamnoside	3beta-(alpha-L-rhamnopyranosyloxy)-14-hydroxy-5beta-card-20(22)-enolide	C29H44O8	WQMLFJWIKARBFW-BKKMTDGVSA-N	InChI=1S/C29H44O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,15,17-21,23-26,31-34H,4-11,13-14H2,1-3H3/t15-,17+,18-,19+,20-,21+,23-,24+,25+,26-,27-,28+,29-/m0/s1	Digitoxigenin 3-rhamnoside	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O		chebi:38092		cas	508-93-0;	;pmid	7739045	7617779	22308099;	;formula	C29H44O8;	;reaxys	100629
chebi:113308				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C26H40N6O4/c1-19-13-32(20(2)17-33)26(34)6-5-9-31-15-22(27-28-31)18-36-25(19)16-29(3)14-21-7-8-23-24(12-21)35-11-10-30(23)4/h7-8,12,15,19-20,25,33H,5-6,9-11,13-14,16-18H2,1-4H3/t19-,20-,25-/m0/s1	500.635	VRVGAAPGNIASDT-RLSLOFABSA-N	C26H40N6O4	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-24719;	;formula	C26H40N6O4
chebi:26623				selenates		selenates		chebi:18170		um-bbd_compid	c0740;	;kegg	C05697
chebi:62934				discadenine(1-)		discadenine anion	InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/p-1/t10-/m0/s1	303.33970	CC(C)=CCNc1ncn(CC[C@H](N)C([O-])=O)c2ncnc12	KGVAAXZLUAKZEO-JTQLQIEISA-M	C14H19N6O2		chebi:59814		formula	C14H19N6O2
chebi:29850				arsonic acid		arsonic acid	[H][As](O)(O)=O	hydridodihydroxidooxidoarsenic	InChI=1S/AsH3O3/c2-1(3)4/h1H,(H2,2,3,4)	H2AsHO3	AsH3O3	125.94362	BUSBFZWLPXDYIC-UHFFFAOYSA-N	[AsHO(OH)2]				gmelin	2037439;	;formula	AsH3O3
chebi:129965				N-[(2S,3S)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C30H37N5O6	KBNILDCQMNAARZ-GNBJCERTSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@H](C)CO	563.646	InChI=1S/C30H37N5O6/c1-18-15-35(19(2)17-36)29(38)24-14-23(31-27(37)13-22-9-7-6-8-10-22)11-12-25(24)40-26(18)16-34(5)30(39)32-28-20(3)33-41-21(28)4/h6-12,14,18-19,26,36H,13,15-17H2,1-5H3,(H,31,37)(H,32,39)/t18-,19+,26+/m0/s1		chebi:22160		lincs	LSM-41516;	;formula	C30H37N5O6
chebi:117149				N-[(5-bromo-2-thiophenyl)methylideneamino]-2-pyridinecarboxamide		InChI=1S/C11H8BrN3OS/c12-10-5-4-8(17-10)7-14-15-11(16)9-3-1-2-6-13-9/h1-7H,(H,15,16)	310.171	C11H8BrN3OS	C1=CC=NC(=C1)C(=O)NN=CC2=CC=C(S2)Br	GLYFDHRNAYDSSU-UHFFFAOYSA-N		chebi:26420	chebi:33859		lincs	LSM-28598;	;formula	C11H8BrN3OS
chebi:90541				1-(3-\{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl\}phenyl)-3-(2-phenoxyphenyl)urea		1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea	525.601	KSTUYVHCHCYOAB-UHFFFAOYSA-N	C(C1=CC=C(C=C1)C2=CN=C3NC=C(C4=CC=CC(NC(=O)NC5=CC=CC=C5OC6=CC=CC=C6)=C4)C3=C2)N	InChI=1S/C33H27N5O2/c34-19-22-13-15-23(16-14-22)25-18-28-29(21-36-32(28)35-20-25)24-7-6-8-26(17-24)37-33(39)38-30-11-4-5-12-31(30)40-27-9-2-1-3-10-27/h1-18,20-21H,19,34H2,(H,35,36)(H2,37,38,39)	C33H27N5O2		chebi:35618		pdbechem	351;	;pmid	19394223	22571659;	;formula	C33H27N5O2;	;reaxys	19791836
chebi:65216				1-acyl-2-alkyl-sn-glycero-3-phosphoethanolamine zwitterion		2-alkyl-1-acyl-sn-glycero-3-phosphoethanolamine zwitterion	C6H12NO7PR2	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)O[*]	1-acyl-2-O-alkyl-sn-glycero-3-phosphoethanolamine		chebi:68488		formula	C6H12NO7PR2
chebi:34044				1,2-Dibromo-3-chloropropane		236.332	ClCC(Br)CBr	WBEJYOJJBDISQU-UHFFFAOYSA-N	C3H5Br2Cl	DBCP	InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2	1,2-Dibromo-3-chloropropane				cas	96-12-8;	;kegg	C14336;	;formula	C3H5Br2Cl
chebi:23334				cobalamins		cobalamins		chebi:23341		formula	
chebi:60863				(1S,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate		(1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion	[NH3+][C@@H]1[C@H](C=CCC1=O)C([O-])=O	InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m0/s1	AQGCSVBPRRQXIN-UJURSFKZSA-N	155.15130	(1S,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate	C7H9NO3		chebi:60860		formula	C7H9NO3
chebi:60477				beta-D-galactosyl-(1->3)-alpha-D-mannose		beta-D-galactopyranosyl-(1->3)-alpha-D-mannopyranose	C12H22O11	3-O-beta-D-galactopyranosyl-alpha-D-mannopyranose	beta-D-Gal-(1->3)-alpha-D-Man	QIGJYVCQYDKYDW-RNWUVSCUSA-N	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8-,9+,10+,11+,12+/m1/s1	beta-D-Galp-(1->3)-alpha-D-Manp	342.29650	OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O				pmid	2472273;	;formula	C12H22O11
chebi:65640				clathsterol		[Na+].[Na+].[H][C@@]12CCC3C[C@H](OS([O-])(=O)=O)[C@H](C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@H](C)C(OC(=O)CCC)C(OC(=O)CCC)C(CC)C(C)C)[C@@H](O)[C@H](OC(C)=O)[C@@]21[H])OS([O-])(=O)=O	HACDCFFQGRQGEQ-FYVHBMJCSA-L	883.02600	InChI=1S/C39H66O15S2.2Na/c1-10-13-30(41)51-35(36(25(12-3)21(4)5)52-31(42)14-11-2)22(6)32-34(43)37(50-23(7)40)33-26-16-15-24-19-28(53-55(44,45)46)29(54-56(47,48)49)20-39(24,9)27(26)17-18-38(32,33)8;;/h21-22,24-29,32-37,43H,10-20H2,1-9H3,(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2/t22-,24?,25?,26+,27-,28-,29-,32-,33+,34+,35?,36?,37+,38+,39-;;/m0../s1	C39H64Na2O15S2	disodium (2alpha,3beta,15alpha,16beta,24xi)-15-(acetyloxy)-22,23-bis(butanoyloxy)-16-hydroxystigmastane-2,3-diyl disulfate		chebi:50477		reaxys	8967792;	;formula	C39H64Na2O15S2;	;pmid	11720531
chebi:41172				\{2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl\}[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]methanone		[H]c1c([H])c([H])c2c(C(=O)c3c([H])nc(OC([H])([H])C([H])([H])N4C([H])([H])C([H])([H])C([H])([H])C4([H])[H])c([H])c3[H])c(sc2c1[H])-c1c([H])c([H])c(OC([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c1[H]	541.70472	{2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl}[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]methanone	ZWXFJUPNUWRODU-UHFFFAOYSA-N	C32H35N3O3S	InChI=1S/C32H35N3O3S/c36-31(25-11-14-29(33-23-25)38-22-20-35-17-5-6-18-35)30-27-7-1-2-8-28(27)39-32(30)24-9-12-26(13-10-24)37-21-19-34-15-3-4-16-34/h1-2,7-14,23H,3-6,15-22H2	{2-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPHEN-3-YL}-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-METHANONE				pdbechem	BT1;	;formula	C32H35N3O3S
chebi:116712				2-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-5-(1-piperidinyl)oxazole		C20H18F2N2O3S	404.432	C1CCN(CC1)C2=C(N=C(O2)C3=CC=CC=C3F)S(=O)(=O)C4=CC=C(C=C4)F	InChI=1S/C20H18F2N2O3S/c21-14-8-10-15(11-9-14)28(25,26)19-20(24-12-4-1-5-13-24)27-18(23-19)16-6-2-3-7-17(16)22/h2-3,6-11H,1,4-5,12-13H2	JUCSIFZNOGBBAE-UHFFFAOYSA-N				lincs	LSM-28165;	;formula	C20H18F2N2O3S
chebi:52645				1-O-[(E)-hexadecen-1-yl]-sn-glycerol		InChI=1S/C19H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h15-16,19-21H,2-14,17-18H2,1H3/b16-15+/t19-/m0/s1	(2S)-3-[(1E)-hexadec-1-en-1-yloxy]propane-1,2-diol	CBTIUALKZHXQNM-VVLLFNJHSA-N	CCCCCCCCCCCCCC\\C=C\\OC[C@@H](O)CO	314.50320	C19H38O3		chebi:73322		beilstein	3082949;	;formula	C19H38O3
chebi:62922				3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate		740.01520	UPHPWXPNZIOZJL-PTQMNWPWSA-N	1,2,4,5,6-pentakis-O-phosphono-1D-myo-inositol 3-(trihydrogen diphosphate)	InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4-,5-,6-/m0/s1	3-PP-IP5	OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O	(1S,2S,3R,4S,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate	C6H19O27P7		chebi:25447		formula	C6H19O27P7
chebi:9014				salsalate		Disalicylic acid	o-Salicylsalicylic acid	Salicylic acid bimolecular ester	Disalicylsaeure	InChI=1S/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17/h1-8,15H,(H,16,17)	salsalate	WVYADZUPLLSGPU-UHFFFAOYSA-N	salicylsalicylic acid	Salicyloylsalicylic acid	2-Carboxyphenyl salicylate	OC(=O)c1ccccc1OC(=O)c1ccccc1O	O-Salicylcylsalicylsaeure	Sasapyrinum	Sasapyrine	salsalato	Sasapyrin	Salicyloxysalicylic acid	C14H10O5	salsalatum	Disalcid	258.22620		chebi:22723	chebi:36054		wikipedia	Salsalate;	;kegg	D00428;	;formula	C14H10O5;	;cas	552-94-3;	;drugbank	DB01399;	;pmid	24130358	22388922	23801715	20876710	23370525	21519323	19747808	23871515	22784842	20613460	22782506	22357964	21617098	23817718	23948064	21289240	21764223	21938543	22517326	23825542	23680037	21903749	23817699;	;reaxys	2590908
chebi:20479				(5-oxo-2-sulfonato-2,5-dihydrofuran-2-yl)acetate		InChI=1S/C6H6O7S/c7-4(8)3-6(14(10,11)12)2-1-5(9)13-6/h1-2H,3H2,(H,7,8)(H,10,11,12)/p-2	[O-]C(=O)CC1(OC(=O)C=C1)S([O-])(=O)=O	(5-oxo-2-sulfonato-2,5-dihydrofuran-2-yl)acetate	WEEOYKXHMIPYQX-UHFFFAOYSA-L	220.15776	C6H4O7S	4-sulfolactone	4-carboxymethyl-4-sulfobut-2-en-4-olide	4-sulfomuconolactone		chebi:50523	chebi:33554		um-bbd_compid	c0553;	;formula	C6H4O7S
chebi:91821				1-[3-(2-quinolinylmethoxy)phenyl]-1-hexanol		InChI=1S/C22H25NO2/c1-2-3-4-12-22(24)18-9-7-10-20(15-18)25-16-19-14-13-17-8-5-6-11-21(17)23-19/h5-11,13-15,22,24H,2-4,12,16H2,1H3	C22H25NO2	CCCCCC(C1=CC(=CC=C1)OCC2=NC3=CC=CC=C3C=C2)O	JRLOEMCOOZSCQP-UHFFFAOYSA-N	335.440				lincs	LSM-1734;	;formula	C22H25NO2
chebi:1617				4-hydroxy-3-octaprenylbenzoate		682.04896	4-Hydroxy-3-octaprenylbenzoate	UTIBHEBNILDQKX-LQOKPSQISA-M	InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/p-1/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+	3-Octaprenyl-4-hydroxybenzoate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(ccc1O)C([O-])=O	4-hydroxy-3-all-trans-octaprenylbenzoate	4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzoate	C47H69O3		chebi:25388		formula	C47H69O3
chebi:3703				cinchonidine		(-)-cinchonidine	(8alpha,9R)-Cinchonan-9-ol	C19H22N2O	294.39080	(8S,9R)-cinchonan-9-ol	L-cinchonidine	cinchovatine	(R)-[(4S,5S,7S)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-quinolin-4-ylmethanol	KMPWYEUPVWOPIM-KODHJQJWSA-N	(8S,9R)-cinchonidine	alpha-quinidine	InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1	Cinchonidine	[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccccc12	(8alpha,9R)-cinchonan-9-ol		chebi:115155		beilstein	89690;	;lincs	LSM-6591;	;kegg	C11379	D07153;	;formula	C19H22N2O;	;cas	485-71-2;	;knapsack	C00002147
chebi:98933				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		NPOMWXYRXNIYSA-HYFFOGBASA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCOCC3	C24H37N3O7S	511.633	InChI=1S/C24H37N3O7S/c1-16-13-27(23(28)18-8-10-33-11-9-18)17(2)15-34-21-7-6-19(25-35(5,30)31)12-20(21)24(29)26(3)14-22(16)32-4/h6-7,12,16-18,22,25H,8-11,13-15H2,1-5H3/t16-,17+,22-/m1/s1		chebi:24995		lincs	LSM-10312;	;formula	C24H37N3O7S
chebi:84267				N-methylbutan-2-amine		N-methyl-2-butanamine	N-methylbutan-2-amine	InChI=1S/C5H13N/c1-4-5(2)6-3/h5-6H,4H2,1-3H3	CCC(C)NC	PYFSCIWXNSXGNS-UHFFFAOYSA-N	87.16340	N,1-dimethylpropylamine	C5H13N		chebi:50981		cas	7713-69-1;	;reaxys	1361350;	;formula	C5H13N;	;pmid	25518943
chebi:116022				2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C20H31N3O5/c1-13-9-21-14(2)11-28-17-8-15(22-19(24)12-26-4)6-7-16(17)20(25)23(3)10-18(13)27-5/h6-8,13-14,18,21H,9-12H2,1-5H3,(H,22,24)/t13-,14+,18-/m1/s1	393.478	C20H31N3O5	IZVZICFLHPWRDR-QWQRMKEZSA-N	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-27478;	;formula	C20H31N3O5
chebi:82599				avermectin analogue		avermectin analogues		chebi:25106		formula	
chebi:71565				alpha-Neup5Ac-(2->3)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc		[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO	Neu5Acalpha2-3GalNAcbeta1-4GlcNAcbeta	InChI=1S/C27H45N3O19/c1-8(34)28-15-11(37)4-27(26(43)44,48-22(15)18(39)12(38)5-31)49-23-17(30-10(3)36)25(46-13(6-32)19(23)40)47-21-14(7-33)45-24(42)16(20(21)41)29-9(2)35/h11-25,31-33,37-42H,4-7H2,1-3H3,(H,28,34)(H,29,35)(H,30,36)(H,43,44)/t11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21+,22+,23+,24+,25-,27-/m0/s1	715.65490	FUICAWXBBRNEEH-DGODPMOLSA-N	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	N-acetyl-alpha-neuraminyl-(2->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	alpha-Neu5Ac-(2->3)-beta-D-GalNAc-(1->4)-beta-D-GlcNAc	C27H45N3O19				pmid	19443021;	;formula	C27H45N3O19
chebi:610092		chebi:42032		beta-D-Gal-(1->4)-beta-D-Glc-OMe		Methyl-beta-lactoside	Methyl lactoside	356.32310	methyl beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	methyl 4-O-beta-D-galactopyranosyl-beta-D-glucopyranoside	Methyl-beta-D-lactoside	InChI=1S/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8-,9-,10-,11-,12-,13+/m1/s1	beta-D-Galp-(1->4)-beta-D-Glcp-OMe	C13H24O11	FHNIYFZSHCGBPP-ABBMIVAOSA-N	CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O				cas	7216-69-5;	;beilstein	91334;	;pdbechem	DR5;	;pmid	19913595;	;formula	C13H24O11	356.32310
chebi:74707				Met-Met		ZYTPOUNUXRBYGW-YUMQZZPRSA-N	280.410	C10H20N2O3S2	L-Met-L-Met	MM	H-L-Met-L-Met-OH	L-methionyl-L-methionine	InChI=1S/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1	Methionyl-Methionine	methionylmethionine	C(=O)([C@@H](N)CCSC)N[C@H](C(=O)O)CCSC	H-Met-Met-OH		chebi:46761		hmdb	HMDB28979;	;reaxys	1728608;	;formula	C10H20N2O3S2
chebi:117366				2-[(1R,3R,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4F	443.469	InChI=1S/C23H26FN3O5/c1-27(2)21(29)11-14-10-16-15-9-13(7-8-19(15)32-22(16)20(12-28)31-14)25-23(30)26-18-6-4-3-5-17(18)24/h3-9,14,16,20,22,28H,10-12H2,1-2H3,(H2,25,26,30)/t14-,16+,20-,22-/m1/s1	C23H26FN3O5	IVKRNFCOUULTQI-SQKDIAQBSA-N				lincs	LSM-28815;	;formula	C23H26FN3O5
chebi:93569				N-(6-butyl-1,3-benzothiazol-2-yl)-2-thiophenecarboxamide		C16H16N2OS2	CCCCC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC=CS3	InChI=1S/C16H16N2OS2/c1-2-3-5-11-7-8-12-14(10-11)21-16(17-12)18-15(19)13-6-4-9-20-13/h4,6-10H,2-3,5H2,1H3,(H,17,18,19)	NRPZVXPBHJTZEN-UHFFFAOYSA-N	316.444				lincs	LSM-4011;	;formula	C16H16N2OS2
chebi:33857		chebi:13823	chebi:22628	chebi:2838		aromatic primary alcohol		aromatic primary alcohols	Aromatic primary alcohol	aromatic primary alcohol		chebi:15734	chebi:33854		kegg	C03485;	;formula	
chebi:107137				N-[[amino(2-pyrazinyl)methylidene]amino]-4-chlorobenzamide		InChI=1S/C12H10ClN5O/c13-9-3-1-8(2-4-9)12(19)18-17-11(14)10-7-15-5-6-16-10/h1-7H,(H2,14,17)(H,18,19)	C12H10ClN5O	C1=CC(=CC=C1C(=O)NN=C(C2=NC=CN=C2)N)Cl	TZCURNDLICSWOJ-UHFFFAOYSA-N	275.694				lincs	LSM-18491;	;formula	C12H10ClN5O
chebi:127434				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	DDZZKLXHTCIGTN-OWOAZTCBSA-N	568.687	InChI=1S/C29H36N4O6S/c1-19-16-33(20(2)18-34)28(35)15-22-14-23(12-13-26(22)39-27(19)17-32(3)40(4,37)38)30-29(36)31-25-11-7-9-21-8-5-6-10-24(21)25/h5-14,19-20,27,34H,15-18H2,1-4H3,(H2,30,31,36)/t19-,20-,27+/m0/s1	C29H36N4O6S				lincs	LSM-38992;	;formula	C29H36N4O6S
chebi:80862				Nemertelline		InChI=1S/C20H14N4/c1-4-16(13-21-8-1)19-12-15(7-11-23-19)18-6-3-10-24-20(18)17-5-2-9-22-14-17/h1-14H	C20H14N4	SWWRILUGNLIYGG-UHFFFAOYSA-N	310.35200	c1cncc(c1)-c1cc(ccn1)-c1cccnc1-c1cccnc1				cas	59697-14-2;	;kegg	C17016;	;formula	C20H14N4
chebi:99133				N-[(2S,4aS,12aR)-5-methyl-2-[2-(4-morpholinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide		InChI=1S/C27H29F2N3O6/c1-31-22-6-4-18(14-25(33)32-8-10-36-11-9-32)38-24(22)15-37-23-7-3-17(13-19(23)27(31)35)30-26(34)16-2-5-20(28)21(29)12-16/h2-3,5,7,12-13,18,22,24H,4,6,8-11,14-15H2,1H3,(H,30,34)/t18-,22-,24-/m0/s1	RISZPRWRWDPXQV-OEOAZWSVSA-N	C27H29F2N3O6	529.533	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N5CCOCC5				lincs	LSM-10512;	;formula	C27H29F2N3O6
chebi:59118				perazine		InChI=1S/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3	10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine	10-(3-(4-Methyl-1-piperazinyl)propyl)-10H-phenothiazine	Pernazine	CN1CCN(CCCN2c3ccccc3Sc3ccccc23)CC1	WEYVCQFUGFRXOM-UHFFFAOYSA-N	N-Methyl-piperazinyl-N'-propyl-phenothiazin	C20H25N3S	339.49800	N-Methyl-piperazinylpropyl-phenothiazine	N-(3-(4-Methyl-1-piperazinyl)propyl)phenothiazine				wikipedia	Perazine;	;beilstein	39009;	;kegg	C16903;	;gmelin	298041;	;formula	C20H25N3S;	;cas	84-97-9;	;patent	GB780193;	;pmid	1650428	24425538	19904008	23479940;	;reaxys	39009
chebi:125692				3-(2-aminoethyl)-6-methoxy-1H-indol-5-ol 2-amino-3-methyl-4H-imidazol-5-one		ZTIFAQWAFGFDSE-UHFFFAOYSA-N	319.360	C15H21N5O3	CN1CC(=O)N=C1N.COC1=C(C=C2C(=C1)NC=C2CCN)O	InChI=1S/C11H14N2O2.C4H7N3O/c1-15-11-5-9-8(4-10(11)14)7(2-3-12)6-13-9;1-7-2-3(8)6-4(7)5/h4-6,13-14H,2-3,12H2,1H3;2H2,1H3,(H2,5,6,8)				lincs	LSM-37261;	;formula	C15H21N5O3
chebi:121360				5-[(4-methoxyphenyl)sulfonylmethyl]-N-(3-methoxypropyl)-2-furancarboxamide		C17H21NO6S	InChI=1S/C17H21NO6S/c1-22-11-3-10-18-17(19)16-9-6-14(24-16)12-25(20,21)15-7-4-13(23-2)5-8-15/h4-9H,3,10-12H2,1-2H3,(H,18,19)	PGNHEMMGNNRUMA-UHFFFAOYSA-N	367.418	COCCCNC(=O)C1=CC=C(O1)CS(=O)(=O)C2=CC=C(C=C2)OC		chebi:35358		lincs	LSM-32803;	;formula	C17H21NO6S
chebi:64212				sulindac sulfone		InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-	MVGSNCBCUWPVDA-MFOYZWKCSA-N	CC1=C(CC(O)=O)c2cc(F)ccc2C\\1=C/c1ccc(cc1)S(C)(=O)=O	C20H17FO4S	cis-5-Fluoro-2-methyl-1-(p-methylsulfonylbenzylidenyl)indene-3-acetic acid	372.41000	{(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfonyl)benzylidene]-1H-inden-3-yl}acetic acid	exisulind	5-Fluoro-2-methyl-1-((Z)-p-(methylsulfonyl)benzylidene)indene-3-acetic acid		chebi:25384		wikipedia	Exisulind;	;formula	C20H17FO4S;	;cas	59973-80-7;	;patent	US5696159	US5776962	EP1336602;	;pmid	21515355	20332437	21735687	20374023	22364235	17016604;	;reaxys	7887099
chebi:114591				2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(3-pyridinyl)-6,8-dihydro-4H-quinoline-3-carbonitrile		InChI=1S/C25H26N4O3/c1-25(2)11-18-23(19(30)12-25)22(15-7-8-20(31-3)21(10-15)32-4)17(13-26)24(27)29(18)16-6-5-9-28-14-16/h5-10,14,22H,11-12,27H2,1-4H3	430.500	CC1(CC2=C(C(C(=C(N2C3=CN=CC=C3)N)C#N)C4=CC(=C(C=C4)OC)OC)C(=O)C1)C	C25H26N4O3	WBTPQXGYWHGJID-UHFFFAOYSA-N				lincs	LSM-26053;	;formula	C25H26N4O3
chebi:16944		chebi:6156	chebi:21195	chebi:13048		L-2-amino-3-oxobutanoate		L-2-Amino-3-oxobutanoate	(2S)-2-amino-3-oxobutanoate	C4H6NO3	CC(=O)[C@H](N)C([O-])=O	116.09538	InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/p-1/t3-/m0/s1	SAUCHDKDCUROAO-VKHMYHEASA-M	L-2-Amino-acetoacetate		chebi:59814	chebi:35973		kegg	C03508;	;formula	C4H6NO3
chebi:66578				liphagal		NVDJGYXDFMEUPO-KGFDFFDMSA-N	356.45530	[H][C@@]12CC[C@@H](C)c3oc4c(C=O)c(O)c(O)cc4c3[C@@]1(C)CCCC2(C)C	(4aS,7R,12cS)-10,11-dihydroxy-4,4,7,12c-tetramethyl-2,3,4,4a,5,6,7,12c-octahydro-1H-benzo[b]benzo[6,7]cyclohepta[1,2-d]furan-9-carbaldehyde	C22H28O4	InChI=1S/C22H28O4/c1-12-6-7-16-21(2,3)8-5-9-22(16,4)17-13-10-15(24)18(25)14(11-23)20(13)26-19(12)17/h10-12,16,24-25H,5-9H2,1-4H3/t12-,16+,22+/m1/s1		chebi:17478	chebi:37407		pmid	16408905;	;formula	C22H28O4;	;reaxys	10300564
chebi:128283				(6R,7S,8R)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C1CC(C1)C(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br	393.275	InChI=1S/C18H21BrN2O3/c19-13-6-4-11(5-7-13)17-14-8-20(18(24)12-2-1-3-12)9-16(23)21(14)15(17)10-22/h4-7,12,14-15,17,22H,1-3,8-10H2/t14-,15-,17-/m0/s1	UUBPIIFPPMSEHX-ZOBUZTSGSA-N	C18H21BrN2O3				lincs	LSM-39838;	;formula	C18H21BrN2O3
chebi:82854				(S)-zoxamide		336.64100	3,5-dichloro-N-[(3S)-1-chloro-3-methyl-2-oxopentan-3-yl]-4-methylbenzamide	InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20)/t14-/m0/s1	C14H16Cl3NO2	SOUGWDPPRBKJEX-AWEZNQCLSA-N	CC[C@](C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl		chebi:82853		reaxys	13257723;	;formula	C14H16Cl3NO2
chebi:80630				irinotecan		Irinotecan lactone	C33H38N4O6	(+)-Irinotecan	Irinophore C	Irinotecan mylan	586.679	irinotecanum	(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate	C1(=CC=C2C(=C1)C(=C3C(=N2)C=4N(C3)C(C5=C(C4)[C@](C(OC5)=O)(CC)O)=O)CC)OC(=O)N6CCC(CC6)N7CCCCC7	irinotecan	InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1	UWKQSNNFCGGAFS-XIFFEERXSA-N	HSDB 7607		chebi:23003	chebi:18946	chebi:26878		wikipedia	Irinotecan;	;pdbechem	CP0;	;kegg	D08086	C16641;	;hmdb	HMDB14900;	;formula	C33H38N4O6;	;cas	97682-44-5;	;drugbank	DB00762;	;pmid	26739304	26541586	26487578	26574999	26352218	26081596	26526067	26503200	26381420	26580826;	;lincs	LSM-2167;	;reaxys	4839096
chebi:10361				beta-cotonefuran		304.295	COc1cc2c3ccc(O)c(OC)c3oc2c(OC)c1OC	beta-Cotonefuran	InChI=1S/C16H16O6/c1-18-11-7-9-8-5-6-10(17)14(19-2)12(8)22-13(9)16(21-4)15(11)20-3/h5-7,17H,1-4H3	C16H16O6	NUNJCHKNADZUSZ-UHFFFAOYSA-N				cas	161748-46-5;	;kegg	C08740;	;knapsack	C00002394;	;formula	C16H16O6
chebi:7452				Naftifine hydrochloride		Naftifine hydrochloride	C21H21N.HCl	InChI=1S/C21H21N.ClH/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20;/h2-15H,16-17H2,1H3;1H/b11-8+;	Cl.CN(C\\C=C\\c1ccccc1)Cc1cccc2ccccc12	OLUNPKFOFGZHRT-YGCVIUNWSA-N				cas	65473-14-5;	;kegg	D00883	C08072;	;formula	C21H21N.HCl
chebi:130818				4-(dimethylamino)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		C23H38N4O6S	InChI=1S/C23H38N4O6S/c1-16-13-27(17(2)15-28)23(30)19-12-18(24-22(29)8-7-11-25(3)4)9-10-20(19)33-21(16)14-26(5)34(6,31)32/h9-10,12,16-17,21,28H,7-8,11,13-15H2,1-6H3,(H,24,29)/t16-,17+,21+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	498.638	PSOBHRQFTWDSLH-CSODHUTKSA-N				lincs	LSM-42367;	;formula	C23H38N4O6S
chebi:60364				(KDO)-lipid IVA(5-)		GPNCBCJEDRRCDW-ACUQGRCXSA-I	1620.84390	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O	InChI=1S/C76H142N2O30P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)77-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(78-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-79/h53-60,65-74,79-85,90-91H,5-52H2,1-4H3,(H,77,86)(H,78,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/p-5/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1	C76H137N2O30P2	alpha-Kdo-(2->6)-lipid IVA				formula	C76H137N2O30P2
chebi:123572				2-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]benzamide		InChI=1S/C22H27FN2O5S/c23-19-9-5-4-8-18(19)22(27)25-20-11-10-17(30-21(20)14-26)12-13-24-31(28,29)15-16-6-2-1-3-7-16/h1-9,17,20-21,24,26H,10-15H2,(H,25,27)/t17-,20-,21+/m1/s1	GXRAKWRWAOCDKZ-UIFIKXQLSA-N	450.526	C1C[C@H]([C@@H](O[C@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=CC=CC=C3F	C22H27FN2O5S				lincs	LSM-35014;	;formula	C22H27FN2O5S
chebi:85634				(3R)-3-hydroxy fatty acid anion		C3H4O3R	O[C@H]([*])CC([O-])=O		chebi:84196		formula	C3H4O3R
chebi:52309				1-NM-PP1		1-(1,1-dimethylethyl)-3-(1-naphthalenylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine	C20H21N5	GDQXJQSQYMMKRA-UHFFFAOYSA-N	331.41420	CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12	InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)	1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine				cas	221244-14-0;	;beilstein	8278642;	;lincs	LSM-3760;	;formula	C20H21N5
chebi:129041				(2R)-2-[(4S,5R)-8-(4-fluorophenyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C24H33FN2O4S/c1-5-12-26(4)15-23-17(2)14-27(18(3)16-28)32(29,30)24-11-8-20(13-22(24)31-23)19-6-9-21(25)10-7-19/h6-11,13,17-18,23,28H,5,12,14-16H2,1-4H3/t17-,18+,23-/m0/s1	C24H33FN2O4S	CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=C(C=C3)F)[C@H](C)CO)C	464.595	QZFJDHDBBHYKPX-IXFSTUDKSA-N				lincs	LSM-40593;	;formula	C24H33FN2O4S
chebi:114661				4-(2,5-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione		InChI=1S/C19H17N5O2S/c1-25-13-8-9-17(26-2)16(10-13)24-18(22-23-19(24)27)15-11-14(20-21-15)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,20,21)(H,23,27)	C19H17N5O2S	COC1=CC(=C(C=C1)OC)N2C(=NNC2=S)C3=CC(=NN3)C4=CC=CC=C4	RWFZAKSDPNBBPR-UHFFFAOYSA-N	379.437				lincs	LSM-26123;	;formula	C19H17N5O2S
chebi:94516				LSM-5319		C41H76N2O15	RXZBMPWDPOLZGW-FYJMCHEJSA-N	837.048	CC[C@@H]1[C@@]([C@@H]([C@H](C(=NOCOCCOC)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O	InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38-,39-,40-,41-/m1/s1				lincs	LSM-5319;	;formula	C41H76N2O15
chebi:129747				LSM-41298		QFSKOESEFSVCGT-WMQCIHAUSA-N	InChI=1S/C23H31N3O5/c1-25-11-4-5-22(27)26(2)15-21-20(29-3)9-7-17(31-21)10-12-30-19-8-6-16(14-24)13-18(19)23(25)28/h6,8,13,17,20-21H,4-5,7,9-12,15H2,1-3H3/t17-,20+,21-/m0/s1	C23H31N3O5	429.510	CN1CCCC(=O)N(C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C		chebi:24995		lincs	LSM-41298;	;formula	C23H31N3O5
chebi:8624				Ptaeroglycol		InChI=1S/C15H14O6/c1-8-4-10(17)13-12(21-8)5-11-9(14(13)18)2-3-15(19,6-16)7-20-11/h2-5,16,18-19H,6-7H2,1H3	290.269	IVVDHMXDSFGHMC-UHFFFAOYSA-N	Ptaeroglycol	C15H14O6	Cc1cc(=O)c2c(O)c3C=CC(O)(CO)COc3cc2o1				cas	18836-12-9;	;kegg	C09030;	;knapsack	C00002442;	;formula	C15H14O6
chebi:35376		chebi:10290	chebi:22421		alpha-L-arabinoside		C5H9O5R	alpha-L-arabinosides	alpha-L-Arabinoside				kegg	C01032;	;formula	C5H9O5R
chebi:32505				phenylalaninium		[NH3+]C(Cc1ccccc1)C(O)=O	COLNVLDHVKWLRT-UHFFFAOYSA-O	166.19710	C9H12NO2	1-carboxy-2-phenylethanaminium	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1	phenylalanine cation	phenylalaninium				formula	C9H12NO2
chebi:108701				1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		470.519	InChI=1S/C24H30N4O6/c1-14-11-28(15(2)12-29)23(30)17-5-4-6-18(22(17)34-21(14)10-25-3)27-24(31)26-16-7-8-19-20(9-16)33-13-32-19/h4-9,14-15,21,25,29H,10-13H2,1-3H3,(H2,26,27,31)/t14-,15-,21+/m0/s1	LUEPMRNQGZCFGP-VFCRVFHLSA-N	C24H30N4O6	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CNC)[C@@H](C)CO				lincs	LSM-20100;	;formula	C24H30N4O6
chebi:66952				homocysteinate		C4H8NO2S	FFFHZYDWPBMWHY-UHFFFAOYSA-M	NC(CCS)C([O-])=O	InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/p-1	2-amino-4-sulfanylbutanoate	134.17700		chebi:33558		formula	C4H8NO2S
chebi:98774				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		QUSLWNNTNFDPAB-CMSZEEODSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3	545.755	C31H51N3O5	InChI=1S/C31H51N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h15-16,18,22-25,29,35H,7-14,17,19-21H2,1-6H3/t22-,23+,24+,29+/m0/s1		chebi:24995		lincs	LSM-10153;	;formula	C31H51N3O5
chebi:89587				PC(14:0/P-18:1(9Z))		C(C(COC(CCCCCCCCCCCCC)=O)O/C=C\\CCCCCC/C=C\\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	716.025	PC aa C32:1	Phosphatidylcholine(14:0/18:1w9)	C40H78NO7P	JWHYYJPWODHUBX-FWMFHLHFSA-N	Phosphatidylcholine(32:1)	InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-39(38-48-49(43,44)47-36-34-41(3,4)5)37-46-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h19-20,32,35,39H,6-18,21-31,33-34,36-38H2,1-5H3/b20-19-,35-32-	Phosphatidylcholine(14:0/18:1)	Lecithin	GPCho(14:0/18:1w9)	Phosphatidylcholine(14:0/18:1n9)	PC(14:0/18:1n9)	GPCho(32:1)	PC(32:1)	1-Myristoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphocholine	trimethyl[2-({2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-3-(tetradecanoyloxy)propyl phosphonato}oxy)ethyl]azanium	PC(14:0/18:1w9)	GPCho(14:0/18:1)	PC(14:0/18:1)	GPCho(14:0/18:1n9)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB07898;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C40H78NO7P;	;pmid	24023812
chebi:104473				(4R,7S,8R)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C30H37ClN6O6	CNFQIZJMIVHXMW-DFXHWTJYSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C	InChI=1S/C30H37ClN6O6/c1-17-14-37(30(40)34-27-19(3)35-43-20(27)4)18(2)16-42-25-12-11-23(13-24(25)28(38)36(5)15-26(17)41-6)33-29(39)32-22-9-7-21(31)8-10-22/h7-13,17-18,26H,14-16H2,1-6H3,(H,34,40)(H2,32,33,39)/t17-,18+,26-/m0/s1	613.105		chebi:24995		lincs	LSM-15837;	;formula	C30H37ClN6O6
chebi:119595				N-[[(4R,5S)-8-(2-cyclopropylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide		C21H30N2O6S2	InChI=1S/C21H30N2O6S2/c1-15-12-23(16(2)14-24)31(27,28)21-10-9-18(8-7-17-5-6-17)11-19(21)29-20(15)13-22(3)30(4,25)26/h9-11,15-17,20,24H,5-6,12-14H2,1-4H3/t15-,16+,20-/m1/s1	MCOJFHYNZBKTQP-GQIGUUNPSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CC3)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	470.606		chebi:35618		lincs	LSM-31041;	;formula	C21H30N2O6S2
chebi:126999				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide		613.788	GEPWAINBAFOOPW-DOBRQBTGSA-N	C37H47N3O5	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	InChI=1S/C37H47N3O5/c1-26-22-40(27(2)25-41)36(42)21-30-20-31(38-37(43)29-10-6-4-7-11-29)16-19-34(30)45-35(26)24-39(3)23-28-14-17-33(18-15-28)44-32-12-8-5-9-13-32/h5,8-9,12-20,26-27,29,35,41H,4,6-7,10-11,21-25H2,1-3H3,(H,38,43)/t26-,27-,35-/m1/s1		chebi:35618		lincs	LSM-38562;	;formula	C37H47N3O5
chebi:71664				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc	N-acetylalpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	InChI=1S/C53H88N4O39/c1-13(65)54-25-17(69)5-53(52(82)83,95-42(25)29(71)18(70)6-58)96-45-32(74)21(9-61)87-51(38(45)80)92-41-24(12-64)89-48(28(35(41)77)57-16(4)68)94-44-31(73)20(8-60)86-50(37(44)79)91-40-23(11-63)88-47(27(34(40)76)56-15(3)67)93-43-30(72)19(7-59)85-49(36(43)78)90-39-22(10-62)84-46(81)26(33(39)75)55-14(2)66/h17-51,58-64,69-81H,5-12H2,1-4H3,(H,54,65)(H,55,66)(H,56,67)(H,57,68)(H,82,83)/t17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46+,47-,48-,49-,50-,51-,53-/m0/s1	C53H88N4O39	NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	1405.26920	PRGHSAXSQGMLMV-YQNRVFQDSA-N				pmid	19443021;	;formula	C53H88N4O39
chebi:59636				PIM6		1-[(hydroxy{[(1R,2R,3S,4R,5R,6R)-3,4,5-trihydroxy-2-{[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl]oxy}-6-(alpha-D-mannopyranosyloxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)propan-2-yl 9-methylnonadecanoate	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)O[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCC(C)CCCCCCCCCC	PVRNLLQYWFCITI-YRZCAKCQSA-N	InChI=1S/C81H147O43P/c1-4-6-8-10-12-14-15-16-17-18-20-24-28-32-50(86)109-38-43(113-51(87)33-29-25-21-23-27-31-42(3)30-26-22-19-13-11-9-7-5-2)39-112-125(107,108)124-75-71(120-77-68(104)58(94)52(88)44(34-82)114-77)65(101)62(98)66(102)72(75)121-79-70(106)61(97)57(93)49(119-79)40-110-76-67(103)60(96)56(92)48(118-76)41-111-80-73(63(99)54(90)46(36-84)116-80)123-81-74(64(100)55(91)47(37-85)117-81)122-78-69(105)59(95)53(89)45(35-83)115-78/h42-49,52-85,88-106H,4-41H2,1-3H3,(H,107,108)/t42?,43?,44-,45-,46-,47-,48-,49-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62-,63+,64+,65-,66+,67+,68+,69+,70+,71-,72-,73+,74+,75-,76+,77-,78-,79-,80+,81-/m1/s1	1839.98180	PIM6	C81H147O43P		chebi:59466		pmid	7542404;	;formula	C81H147O43P
chebi:92778				2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzamide		InChI=1S/C15H10FN3O2/c16-12-8-4-3-7-11(12)15-18-14(19-21-15)10-6-2-1-5-9(10)13(17)20/h1-8H,(H2,17,20)	C1=CC=C(C(=C1)C2=NOC(=N2)C3=CC=CC=C3F)C(=O)N	283.258	C15H10FN3O2	NCRQZQGYJKRNBC-UHFFFAOYSA-N				lincs	LSM-2979;	;formula	C15H10FN3O2
chebi:73338				AF-DX 384		N-(2-{(2H)-2-[(dipropylamino)methyl]piperidin-1-yl}ethyl)-6-oxo-5,6-dihydro-11H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide	InChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)/t21-/m1/s1	BIBN-161	C27H38N6O2	(R)-(-)-AF-DX 384	MZDYABXXPZNUCT-OAQYLSRUSA-N	478.62960	AFDX-384	CCCN(CCC)C[C@H]1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc12				wikipedia	AFDX-384;	;pmid	10353630	1425938	9219946	10556681	23597562	1775727	10732976	7616446	9463489	8868291	7509414	21693636	1886077	15833594;	;formula	C27H38N6O2;	;reaxys	8523014
chebi:108671				N-[[(2S,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methyl-2-thiophenesulfonamide		C23H33N3O5S2	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CS3)[C@H](C)CO	InChI=1S/C23H33N3O5S2/c1-16-13-26(17(2)15-27)22(28)12-18-11-19(24(3)4)8-9-20(18)31-21(16)14-25(5)33(29,30)23-7-6-10-32-23/h6-11,16-17,21,27H,12-15H2,1-5H3/t16-,17+,21+/m0/s1	495.658	AXGDQZYYEHOPOR-CSODHUTKSA-N		chebi:23665		lincs	LSM-20070;	;formula	C23H33N3O5S2
chebi:110087				N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide		JHVMXPAASGDEJW-AXHZCLLHSA-N	C26H36N4O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)C4CCCCC4)[C@@H](C)CO	InChI=1S/C26H36N4O5S/c1-18-14-30(19(2)16-31)36(33,34)25-10-9-21(22-12-27-17-28-13-22)11-23(25)35-24(18)15-29(3)26(32)20-7-5-4-6-8-20/h9-13,17-20,24,31H,4-8,14-16H2,1-3H3/t18-,19-,24+/m0/s1	516.655				lincs	LSM-21514;	;formula	C26H36N4O5S
chebi:102570				N-[(2S,3R)-4-[[(2R)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		InChI=1S/C25H34N2O7S/c1-17-6-9-21(10-7-17)35(30,31)27(19(3)15-28)13-18(2)24(32-5)14-26(4)25(29)20-8-11-22-23(12-20)34-16-33-22/h6-12,18-19,24,28H,13-16H2,1-5H3/t18-,19-,24-/m1/s1	XFQUVXMASIHRAZ-KHCICDEESA-N	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC)[C@H](C)CO	506.614	C25H34N2O7S		chebi:35358		lincs	LSM-13917;	;formula	C25H34N2O7S
chebi:70663				(2S)-8-methylpinocembrin		C16H14O4	QSRIZZQWNHKERT-AWEZNQCLSA-N	(2S)-5,7-dihydroxy-8-methylflavanone	(S)-2,3-Dihydro-5,7-dihydroxy-8-methyl-2-phenyl-4-benzopyrone	(2S)-5,7-dihydroxy-8-methyl-2-phenyl-2,3-dihydro-4H-chromen-4-one	Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccccc1	270.28000	InChI=1S/C16H14O4/c1-9-11(17)7-12(18)15-13(19)8-14(20-16(9)15)10-5-3-2-4-6-10/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1		chebi:38749		cas	55743-21-0;	;reaxys	88409;	;formula	C16H14O4;	;pmid	20886838
chebi:52606				N'-(2-hydroxybenzoyl)biphenyl-4-carbohydrazide		N'-(2-hydroxybenzoyl)[1,1'-biphenyl]-4-carbohydrazide	InChI=1S/C20H16N2O3/c23-18-9-5-4-8-17(18)20(25)22-21-19(24)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13,23H,(H,21,24)(H,22,25)	H3pbshz	N-4-phenylbenzosalicylhydrazide	ROQPEZOCEUADDS-UHFFFAOYSA-N	C20H16N2O3	Oc1ccccc1C(=O)NNC(=O)c1ccc(cc1)-c1ccccc1	332.35260	N-4-phenylbenzosalicylhydrazine	N-4-phenylbenzosalicylhydrazidate		chebi:35363		beilstein	8572057;	;formula	C20H16N2O3
chebi:127465				(2S)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		YCYACOZPZQWYBB-ABSDTBQOSA-N	423.571	InChI=1S/C21H33N3O4S/c1-16-13-24(17(2)15-25)29(26,27)21-10-9-18(8-7-11-22(3)4)12-19(21)28-20(16)14-23(5)6/h9-10,12,16-17,20,25H,11,13-15H2,1-6H3/t16-,17-,20+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)C)[C@@H](C)CO	C21H33N3O4S		chebi:35618		lincs	LSM-39023;	;formula	C21H33N3O4S
chebi:125194				N-(3-ethylphenyl)carbamic acid [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[oxo-(2-phenylanilino)methoxy]-3-oxanyl] ester		CCC1=CC(=CC=C1)NC(=O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2OC(=O)NC3=CC=CC=C3C4=CC=CC=C4)OC(=O)NC5=CC=CC=C5C6=CC=CC=C6)OC)CO	InChI=1S/C42H41N3O9/c1-3-27-15-14-20-30(25-27)43-40(47)52-36-35(26-46)51-39(50-2)38(54-42(49)45-34-24-13-11-22-32(34)29-18-8-5-9-19-29)37(36)53-41(48)44-33-23-12-10-21-31(33)28-16-6-4-7-17-28/h4-25,35-39,46H,3,26H2,1-2H3,(H,43,47)(H,44,48)(H,45,49)/t35-,36-,37+,38-,39+/m1/s1	C42H41N3O9	GJUVCFPEPSJMQQ-QGVRFUEOSA-N	731.791				lincs	LSM-36661;	;formula	C42H41N3O9
chebi:27436		chebi:25344	chebi:6892		methyltestosterone		(17beta)-17-hydroxy-17-methylandrost-4-en-3-one	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(C)O	NSC-9701	17alpha-methyltestosterone	302.45100	17beta-hydroxy-17-methylandrost-4-en-3-one	methyltestosterone	GCKMFJBGXUYNAG-HLXURNFRSA-N	4-androstene-17alpha-methyl-17beta-ol-3-one	Testred	Methyltestosterone	17alpha-methyl-3-oxo-4-androsten-17beta-ol	methyltestosteronum	17alpha-methyl-Delta(4)-androsten-17beta-ol-3-one	17-beta-hydroxy-17-methylandrost-4-en-3-one	C20H30O2	17-methyltestosterone	17(alpha)-methyl-Delta(4)-androsten-17(beta)-ol-3-one	metiltestosterona	InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1	Virilon	Android		chebi:47909	chebi:51689		kegg	D00408	C07198;	;formula	C20H30O2;	;drugbank	DB06710;	;cas	58-18-4;	;patent	US2374370	US2435013	US2374369	US2386331	US2384355;	;pmid	19199316;	;reaxys	2057425
chebi:3001				beclomethasone		9alpha-chloro-16beta-methylprednisolone	beclometasonum	beclometasona	beclometasone	9-chloro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione	(11beta,16beta)-9-chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione	C22H29ClO5	InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1	Beclomethasone	[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	408.91536	NBMKJKDGKREAPL-DVTGEIKXSA-N		chebi:36885	chebi:77166		beilstein	5640546;	;kegg	C06842	D07495;	;formula	C22H29ClO5;	;drugbank	DB00394;	;cas	4419-39-0;	;patent	GB912378;	;reaxys	5640546
chebi:85736				triacylglycerol 52:2		859.3948	TAG(52:2)	TG(52:2)	triacylglycerol(52:2)	[*]C(=O)OCC(COC([*])=O)OC([*])=O	C55H102O6		chebi:17855		formula	C55H102O6
chebi:94143				3-acetyl-2-imino-5-[(7-methyl-2-oxo-1H-quinolin-3-yl)methylidene]-4-thiazolidinone		RMCQSAVULQTLFU-UHFFFAOYSA-N	C16H13N3O3S	InChI=1S/C16H13N3O3S/c1-8-3-4-10-6-11(14(21)18-12(10)5-8)7-13-15(22)19(9(2)20)16(17)23-13/h3-7,17H,1-2H3,(H,18,21)	CC1=CC2=C(C=C1)C=C(C(=O)N2)C=C3C(=O)N(C(=N)S3)C(=O)C	327.359				lincs	LSM-4756;	;formula	C16H13N3O3S
chebi:93030				6-(1,3-benzodioxol-5-yl)-N-[2-(2-furanyl)ethyl]-4-quinazolinamine		InChI=1S/C21H17N3O3/c1-2-16(25-9-1)7-8-22-21-17-10-14(3-5-18(17)23-12-24-21)15-4-6-19-20(11-15)27-13-26-19/h1-6,9-12H,7-8,13H2,(H,22,23,24)	MQSQPFAQNYDQLL-UHFFFAOYSA-N	C21H17N3O3	C1OC2=C(O1)C=C(C=C2)C3=CC4=C(C=C3)N=CN=C4NCCC5=CC=CO5	359.379				lincs	LSM-3306;	;formula	C21H17N3O3
chebi:127637				1-[(3aS,4S,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(4-morpholinyl)ethanone		FVZAMJIWWLWJHV-LSBZLQRGSA-N	424.332	CN1[C@@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)Br)C(=O)CN4CCOCC4)CO	C19H26BrN3O3	InChI=1S/C19H26BrN3O3/c1-21-16-3-2-13(20)10-15(16)19-14(17(21)12-24)4-5-23(19)18(25)11-22-6-8-26-9-7-22/h2-3,10,14,17,19,24H,4-9,11-12H2,1H3/t14-,17-,19-/m1/s1				lincs	LSM-39194;	;formula	C19H26BrN3O3
chebi:30976				thiirene		thiirene	JTQAPFZZCXWQNQ-UHFFFAOYSA-N	58.10328	InChI=1S/C2H2S/c1-2-3-1/h1-2H	C2H2S	S1C=C1				beilstein	1304471;	;gmelin	239545;	;formula	C2H2S
chebi:116284				1-[[(4-amino-1,2,5-oxadiazol-3-yl)hydrazo]methylidene]-2-naphthalenone		InChI=1S/C13H11N5O2/c14-12-13(18-20-17-12)16-15-7-10-9-4-2-1-3-8(9)5-6-11(10)19/h1-7,15H,(H2,14,17)(H,16,18)	DHJOUPPBZCVDMT-UHFFFAOYSA-N	C1=CC=C2C(=C1)C=CC(=O)C2=CNNC3=NON=C3N	C13H11N5O2	269.259				lincs	LSM-27739;	;formula	C13H11N5O2
chebi:21652				N-acyl-O-acetylneuraminic acid		N-acyl-O-acetylneuraminic acid	N-acyl-O-acetylneuraminic acids		chebi:26667		formula	
chebi:125232				N'-[(4-methoxy-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-2-pyridinecarbohydrazide		C14H13N3O3	InChI=1S/C14H13N3O3/c1-20-11-6-5-10(13(18)8-11)9-16-17-14(19)12-4-2-3-7-15-12/h2-9,16H,1H3,(H,17,19)	COC1=CC(=O)C(=CNNC(=O)C2=CC=CC=N2)C=C1	PPSOPOCLBUXTOR-UHFFFAOYSA-N	271.272		chebi:26420	chebi:33859		lincs	LSM-36700;	;formula	C14H13N3O3
chebi:91629				10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4,17-trione		InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-14H,3-10H2,1-2H3	C19H26O3	CC12CCC(=O)C(=O)C1CCC3C2CCC4(C3CCC4=O)C	302.409	ZMEULISFKSVRLQ-UHFFFAOYSA-N				lincs	LSM-1455;	;formula	C19H26O3
chebi:94556				4-hydroxy-N-[(5-nitro-2-furanyl)methylideneamino]benzamide		InChI=1S/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)	C12H9N3O5	YCWSUKQGVSGXJO-UHFFFAOYSA-N	C1=CC(=CC=C1C(=O)NN=CC2=CC=C(O2)[N+](=O)[O-])O	275.217		chebi:22723		lincs	LSM-5405;	;formula	C12H9N3O5
chebi:120867				2-(2,4-dichlorophenoxy)-N-(2-pyridinylmethylideneamino)acetamide		InChI=1S/C14H11Cl2N3O2/c15-10-4-5-13(12(16)7-10)21-9-14(20)19-18-8-11-3-1-2-6-17-11/h1-8H,9H2,(H,19,20)	324.162	C14H11Cl2N3O2	C1=CC=NC(=C1)C=NNC(=O)COC2=C(C=C(C=C2)Cl)Cl	VCTZGXSKJCCTPE-UHFFFAOYSA-N		chebi:23697		lincs	LSM-32310;	;formula	C14H11Cl2N3O2
chebi:35270				S-glycosyl amino acid		S-glycosyl amino acids	S-glycosyl amino acid		chebi:35258		formula	
chebi:63638		chebi:9979		vigabatrin		C6H11NO2	4-aminohex-5-enoic acid	vigabatrine	gamma-vinyl GABA	vigabatrin	PJDFLNIOAUIZSL-UHFFFAOYSA-N	NC(CCC(O)=O)C=C	GVG	gamma-vinyl-gamma-aminobutyric acid	129.15700	vigabatrina	vigabatrinum	4-Amino-5-hexenoic acid	InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)	gamma-Vinyl GABA		chebi:33707		wikipedia	Vigabatrin;	;lincs	LSM-4959;	;kegg	C07500	D00535;	;formula	C6H11NO2;	;drugbank	DB01080;	;cas	60643-86-9;	;patent	US3960927;	;pmid	20018576	21361740	22061178	22234618	22061182	20878340	22061177	20926323
chebi:117364				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		ILXKPNUBZXTBRO-ZAUVIXRXSA-N	384.449	CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	InChI=1S/C17H24N2O6S/c1-19(2)16(21)8-11-7-13-12-6-10(18-26(3,22)23)4-5-14(12)25-17(13)15(9-20)24-11/h4-6,11,13,15,17-18,20H,7-9H2,1-3H3/t11-,13-,15+,17+/m1/s1	C17H24N2O6S		chebi:35358		lincs	LSM-28813;	;formula	C17H24N2O6S
chebi:60924				keratan sulfate		keratan sulfates		chebi:35722		formula	
chebi:118456				2-[(2R,5S,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]-N-[2-(1-piperidinyl)ethyl]acetamide		C1CCN(CC1)CCNC(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3	439.571	InChI=1S/C21H33N3O5S/c25-16-20-19(23-30(27,28)18-7-3-1-4-8-18)10-9-17(29-20)15-21(26)22-11-14-24-12-5-2-6-13-24/h1,3-4,7-8,17,19-20,23,25H,2,5-6,9-16H2,(H,22,26)/t17-,19+,20+/m1/s1	C21H33N3O5S	WDGFJBRIXWVRNV-HOJAQTOUSA-N				lincs	LSM-29905;	;formula	C21H33N3O5S
chebi:117887				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		553.734	ZGCRSIABJPRXFC-ZQIPMTRKSA-N	InChI=1S/C32H47N3O5/c1-23-20-35(24(2)22-36)32(38)28-19-27(33(4)5)15-16-29(28)40-25(3)12-10-11-17-39-30(23)21-34(6)31(37)18-26-13-8-7-9-14-26/h7-9,13-16,19,23-25,30,36H,10-12,17-18,20-22H2,1-6H3/t23-,24-,25+,30+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	C32H47N3O5		chebi:24995		lincs	LSM-29336;	;formula	C32H47N3O5
chebi:71878				phosphatidylethanolamine O-44:3 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	PE O-44:3	PE(O-44:3)	C49H94NO7P	840.2469	phosphatidylethanolamine(O-44:3)		chebi:68488		formula	C49H94NO7P
chebi:109045				2-[2-[[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]thio]-4-thiazolyl]acetic acid ethyl ester		425.549	C17H19N3O4S3	InChI=1S/C17H19N3O4S3/c1-2-24-13(22)6-9-7-25-17(19-9)26-8-12(21)20-16-14(15(18)23)10-4-3-5-11(10)27-16/h7H,2-6,8H2,1H3,(H2,18,23)(H,20,21)	KJLSJERLCUZMDK-UHFFFAOYSA-N	CCOC(=O)CC1=CSC(=N1)SCC(=O)NC2=C(C3=C(S2)CCC3)C(=O)N				lincs	LSM-20443;	;formula	C17H19N3O4S3
chebi:71528				6-[4-(5,5-dimethyltetrahydrofuran-3-yl)phenoxy]hexanoic acid		CC1(C)CC(CO1)c1ccc(OCCCCCC(O)=O)cc1	6-[4-(5,5-dimethyltetrahydrofuran-3-yl)phenoxy]hexanoic acid	XCOQKBFJVUFNGL-UHFFFAOYSA-N	C18H26O4	306.39660	InChI=1S/C18H26O4/c1-18(2)12-15(13-22-18)14-7-9-16(10-8-14)21-11-5-3-4-6-17(19)20/h7-10,15H,3-6,11-13H2,1-2H3,(H,19,20)		chebi:35618	chebi:25384		pmid	9506942;	;formula	C18H26O4
chebi:123914				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		561.735	SKZBTEBCBLPBIZ-FPZRTEDSSA-N	C29H43N3O6S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CNC	InChI=1S/C29H43N3O6S/c1-20-9-12-25(13-10-20)39(35,36)31-24-11-14-27-26(16-24)29(34)32(22(3)19-33)18-21(2)28(17-30-5)37-15-7-6-8-23(4)38-27/h9-14,16,21-23,28,30-31,33H,6-8,15,17-19H2,1-5H3/t21-,22+,23+,28-/m0/s1		chebi:24995		lincs	LSM-35356;	;formula	C29H43N3O6S
chebi:132861				viscumneoside VII		768.671	C34H40O20	InChI=1S/C34H40O20/c1-33(45,9-21(38)39)10-22(40)49-11-20-24(41)26(43)29(54-32-30(44)34(46,12-35)13-50-32)31(52-20)53-28-25(42)23-17(37)7-15(47-2)8-19(23)51-27(28)14-4-5-16(36)18(6-14)48-3/h4-8,20,24,26,29-32,35-37,41,43-46H,9-13H2,1-3H3,(H,38,39)/t20-,24-,26+,29-,30+,31+,32+,33-,34-/m1/s1	OC=1C=CC(=CC1OC)C=2OC3=CC(=CC(=C3C(C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C[C@@](CC(O)=O)(O)C)O)O)O[C@@H]5OC[C@@]([C@]5(O)[H])(CO)O)=O)O)OC	TZQLZVPXUSLRLJ-UGIHDAQCSA-N		chebi:133718	chebi:36244	chebi:22798	chebi:26878		cas	131749-61-6;	;pmid	2082684;	;formula	C34H40O20
chebi:27610		chebi:4006	chebi:23462		cyclohexa-2,5-diene-1-carbonyl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C=CCC=C1	InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4-7,14-17,20-22,26,37-38H,3,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1	Cyclohex-2,5-diene-1-formyl-CoA	C28H42N7O17P3S	cyclohex-2,5-dienecarboxyl-coenzyme A	Cyclohex-2,5-diene-1-carboxyl-CoA	Cyclohex-2,5-diene-1-carbonyl-CoA	873.65734	cyclohexa-2,5-diene-1-carbonyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-2,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	GHVYLQATKJQWLV-TYHXJLICSA-N	Cyclohex-2,5-dienecarbonyl-CoA		chebi:17984		um-bbd_compid	c0213;	;kegg	C09809;	;formula	C28H42N7O17P3S
chebi:57484				trimethylenediaminium		XFNJVJPLKCPIBV-UHFFFAOYSA-P	[NH3+]CCC[NH3+]	C3H12N2	propane-1,3-bis(aminium)	propane-1,3-diamine	trimethylenediaminium cation	InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2/p+2	propane-1,3-diaminium	76.14080		chebi:70977		formula	C3H12N2
chebi:105818				4-[[1-oxo-2-(3-oxo-2-thiomorpholinyl)ethyl]amino]benzoic acid ethyl ester		CCOC(=O)C1=CC=C(C=C1)NC(=O)CC2C(=O)NCCS2	FZNMSKOVKJFGGH-UHFFFAOYSA-N	322.381	InChI=1S/C15H18N2O4S/c1-2-21-15(20)10-3-5-11(6-4-10)17-13(18)9-12-14(19)16-7-8-22-12/h3-6,12H,2,7-9H2,1H3,(H,16,19)(H,17,18)	C15H18N2O4S		chebi:48470		lincs	LSM-17179;	;formula	C15H18N2O4S
chebi:33983				deoxymannose		deoxymannoses		chebi:23628		formula	
chebi:165		chebi:63901		(1S,4R)-fenchone		(1S)-fenchone	152.23340	(1S,4R)-fenchan-2-one	CC1(C)[C@@H]2CC[C@@](C)(C2)C1=O	d-fenchone	(+)-fenchone	(1S,4R)-2-fenchanone	InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m1/s1	(1S,4R)-fenchone	C10H16O	(+)-2-fenchanone	LHXDLQBQYFFVNW-XCBNKYQSSA-N	(1S,4R)-(+)-fenchan-2-one	(1S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one	(1S,4R)-(+)-2-fenchanone	(+)-fenchan-2-one	(1S)-(+)-fenchone	(1S,4R)-(+)-fenchone		chebi:4999		cas	4695-62-9;	;kegg	C11387;	;reaxys	2206555;	;formula	C10H16O
chebi:116089				N-(2,3-dihydro-1H-inden-5-yl)-2-[(2-nitro-3-pyridinyl)oxy]acetamide		C16H15N3O4	InChI=1S/C16H15N3O4/c20-15(10-23-14-5-2-8-17-16(14)19(21)22)18-13-7-6-11-3-1-4-12(11)9-13/h2,5-9H,1,3-4,10H2,(H,18,20)	OHYBJDLWXZKHJW-UHFFFAOYSA-N	C1CC2=C(C1)C=C(C=C2)NC(=O)COC3=C(N=CC=C3)[N+](=O)[O-]	313.309				lincs	LSM-27545;	;formula	C16H15N3O4
chebi:33197		chebi:304	chebi:18644		(R)-10-hydroxystearic acid		300.47664	PAZZVPKITDJCPV-QGZVFWFLSA-N	InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1	C18H36O3	CCCCCCCC[C@@H](O)CCCCCCCCC(O)=O	(R)-10-Hydroxystearate	(10R)-10-hydroxyoctadecanoic acid		chebi:35868		beilstein	6720081;	;cas	638-26-6;	;kegg	C03195;	;formula	C18H36O3
chebi:30375				hexaaquanickel(2+)		hexaaquanickel(2+)	[H][O]([H])[Ni++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]	VMNGQVOJJXRBAC-UHFFFAOYSA-N	H12NiO6	InChI=1S/Ni.6H2O/h;6*1H2/q+2;;;;;;	166.78508	hexaaquanickel(II)	[Ni(OH2)6](2+)				gmelin	82363;	;molbase	96;	;formula	H12NiO6
chebi:107896				3-(phenylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole		293.348	C15H11N5S	InChI=1S/C15H11N5S/c1-2-4-11(5-3-1)10-13-17-18-15-20(13)19-14(21-15)12-6-8-16-9-7-12/h1-9H,10H2	WTSQTCFACOPZNI-UHFFFAOYSA-N	C1=CC=C(C=C1)CC2=NN=C3N2N=C(S3)C4=CC=NC=C4				lincs	LSM-19273;	;formula	C15H11N5S
chebi:21309				L-glutamine amide		C5H11N3O2	LCGISIDBXHGCDW-VKHMYHEASA-N	L-glutamamide	L-glutamic acid 1,5-diamide	145.15970	Q-NH2	glutamamide	H-Gln-NH2	N[C@@H](CCC(N)=O)C(N)=O	InChI=1S/C5H11N3O2/c6-3(5(8)10)1-2-4(7)9/h3H,1-2,6H2,(H2,7,9)(H2,8,10)/t3-/m0/s1	L-glutamic acid alpha,gamma-diamide		chebi:22475	chebi:35779		cas	2013-17-4;	;reaxys	1706404;	;formula	C5H11N3O2;	;pmid	12196024
chebi:17390		chebi:13762	chebi:22358	chebi:2597		allocryptopine		369.41106	Thalictrimine	COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC	HYBRYAPKQCZIAE-UHFFFAOYSA-N	alpha-Allocryptopine	beta-Homochelidonine	5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methyl(1,3)benzodioxolo(5,6-e)(2)benzazecin-14(6H)-one	Allocryptopine	alpha-Fagarine	allocryptopine	3,4-dimethoxy-6-methyl-5,7,8,15-tetrahydrobenzo[c][1,3]benzodioxolo[5,6-g]azecin-14(6H)-one	InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3	C21H23NO5				cas	485-91-6	24240-04-8;	;kegg	C02134;	;knapsack	C00001799;	;formula	C21H23NO5
chebi:89894				PC(o-16:1(9Z)/22:0)		PC(16:1/22:0)	O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])CCCCCCCC/C=C\\CCCCCC	Lecithin	802.201	GPCho(38:1)	BEBNKXDYOOYGGD-XMGJQEBSSA-N	PC ae C38:1	GPCho(16:1w7/22:0)	Phosphatidylcholine(16:1w7/22:0)	PC(16:1w7/22:0)	GPCho(16:1n7/22:0)	1-Palmitoleyl-2-behenoyl-sn-glycero-3-phosphocholine	C46H92NO7P	InChI=1S/C46H92NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h17,19,45H,6-16,18,20-44H2,1-5H3/b19-17-/t45-/m1/s1	Phosphatidylcholine(38:1)	PC(16:1n7/22:0)	PC(38:1)	PC(O-38:1)	Phosphatidylcholine(16:1/22:0)	(2-{[(2R)-2-(docosanoyloxy)-3-[(9Z)-hexadec-9-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(16:1/22:0)	Phosphatidylcholine(16:1n7/22:0)		chebi:36313		hmdb	HMDB13416;	;pmid	24023812;	;formula	C46H92NO7P
chebi:63905				3-methyleneindolenine		3-methylene-3H-indole	129.15860	BCNUXXXHEIUHJB-UHFFFAOYSA-N	InChI=1S/C9H7N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H2	C=C1C=Nc2ccccc12	C9H7N				cas	40642-83-9;	;hmdb	HMDB11664;	;reaxys	5860533;	;formula	C9H7N
chebi:107344				N-(2-furanylmethyl)-6-propyl-3-benzo[b][1,4]benzothiazepinecarboxamide		CASKODLSBWDLAY-UHFFFAOYSA-N	376.473	InChI=1S/C22H20N2O2S/c1-2-6-18-17-8-3-4-9-20(17)27-21-11-10-15(13-19(21)24-18)22(25)23-14-16-7-5-12-26-16/h3-5,7-13H,2,6,14H2,1H3,(H,23,25)	CCCC1=NC2=C(C=CC(=C2)C(=O)NCC3=CC=CO3)SC4=CC=CC=C41	C22H20N2O2S				lincs	LSM-18698;	;formula	C22H20N2O2S
chebi:8806				Resazurin		InChI=1S/C12H7NO4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6,14H	Resazurin	229.189	Oc1ccc2[n+]([O-])c3ccc(=O)cc3oc2c1	C12H7NO4	PLXBWHJQWKZRKG-UHFFFAOYSA-N				cas	550-82-3;	;kegg	C11178;	;formula	C12H7NO4
chebi:108037				4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester		CCOC(=O)C1=C(NC(=O)NC1C2=CC3=C(C=C2)OCO3)C	C15H16N2O5	304.299	InChI=1S/C15H16N2O5/c1-3-20-14(18)12-8(2)16-15(19)17-13(12)9-4-5-10-11(6-9)22-7-21-10/h4-6,13H,3,7H2,1-2H3,(H2,16,17,19)	SFJUFKUJXZOETL-UHFFFAOYSA-N				lincs	LSM-19414;	;formula	C15H16N2O5
chebi:126450				(6S,7S,8R)-N-(2-fluorophenyl)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		JQIVWCFXIXDPKG-GIWBLDEGSA-N	437.464	COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4F	C24H24FN3O4	InChI=1S/C24H24FN3O4/c1-32-12-4-5-16-8-10-17(11-9-16)23-20-13-27(14-22(30)28(20)21(23)15-29)24(31)26-19-7-3-2-6-18(19)25/h2-3,6-11,20-21,23,29H,12-15H2,1H3,(H,26,31)/t20-,21+,23+/m1/s1				lincs	LSM-38014;	;formula	C24H24FN3O4
chebi:33056				5H-indene		116.15982	InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1,3-7H,2H2	C9H8	C1C=CC2=CC=CC2=C1	5H-indene	QPRAQLAXVQPPKA-UHFFFAOYSA-N		chebi:37910		formula	C9H8
chebi:115954				N-[(4R,7R,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C28H39N3O5/c1-7-27(32)29-22-12-13-25-23(14-22)28(33)30(4)17-26(35-6)19(2)15-31(20(3)18-36-25)16-21-10-8-9-11-24(21)34-5/h8-14,19-20,26H,7,15-18H2,1-6H3,(H,29,32)/t19-,20-,26-/m1/s1	KZQLWMFDTATSFP-XMERXJNXSA-N	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C	C28H39N3O5	497.627		chebi:24995		lincs	LSM-27411;	;formula	C28H39N3O5
chebi:55501				4-methoxyphenylacetic acid		p-Methoxyphenylacetic acid	(p-Methoxyphenyl)acetic acid	(4-methoxyphenyl)acetic acid	NRPFNQUDKRYCNX-UHFFFAOYSA-N	(4-Methoxyphenyl)acetic acid	C9H10O3	4-Methoxybenzeneacetic acid	InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)	Homoanisic acid	2-(p-Anisyl)acetic acid	COc1ccc(CC(O)=O)cc1	166.17390	p-methoxy-alpha-toluic acid		chebi:25235	chebi:25384		beilstein	1101737;	;hmdb	HMDB02072;	;formula	C9H10O3;	;gmelin	2758047;	;cas	104-01-8;	;pmid	8911701	5116533	4645252	3377143;	;reaxys	1101737
chebi:16364		chebi:11453	chebi:19383	chebi:937		pyridine-2,5-diol		CHGPEDOMXOLANF-UHFFFAOYSA-N	pyridine-2,5-diol	2,5-Dihydroxypyridine	InChI=1S/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8)	C5H5NO2	Oc1ccc(O)nc1	111.09874	2,5-dihydroxypyridine				cas	5154-01-8;	;kegg	C01059;	;reaxys	108753;	;formula	C5H5NO2
chebi:121542				N-[2-[(1,3-benzodioxol-5-ylmethylamino)-oxomethyl]phenyl]-2-ethoxy-3-pyridinecarboxamide		InChI=1S/C23H21N3O5/c1-2-29-23-17(7-5-11-24-23)22(28)26-18-8-4-3-6-16(18)21(27)25-13-15-9-10-19-20(12-15)31-14-30-19/h3-12H,2,13-14H2,1H3,(H,25,27)(H,26,28)	C23H21N3O5	SZJTUBRODALIQW-UHFFFAOYSA-N	CCOC1=C(C=CC=N1)C(=O)NC2=CC=CC=C2C(=O)NCC3=CC4=C(C=C3)OCO4	419.431				lincs	LSM-32985;	;formula	C23H21N3O5
chebi:44241		chebi:44238	chebi:6911		metyrapone		226.27380	Metopirone	FJLBFSROUSIWMA-UHFFFAOYSA-N	metirapona	metyraponum	CC(C)(C(=O)c1cccnc1)c1cccnc1	Metyrapone	C14H14N2O	InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3	Metopiron	2-methyl-1,2-dipyridin-3-ylpropan-1-one	metyrapone	METYRAPONE		chebi:76224		wikipedia	Metyrapone;	;beilstein	163023;	;lincs	LSM-3035;	;kegg	C07205	D00410;	;formula	226.27380	C14H14N2O;	;patent	US2966493;	;cas	54-36-4;	;drugbank	DB01011;	;reaxys	163023;	;pdbechem	MYT
chebi:98113				2-[(2R,4aS,12aS)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide		C30H32FN3O7S	MRUYUJCJGOFQDV-BUALBWRZSA-N	597.657	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC(=CC=C5)OC	InChI=1S/C30H32FN3O7S/c1-34-25-12-11-22(16-29(35)32-17-19-6-5-7-21(14-19)39-2)41-27(25)18-40-26-13-10-20(15-23(26)30(34)36)33-42(37,38)28-9-4-3-8-24(28)31/h3-10,13-15,22,25,27,33H,11-12,16-18H2,1-2H3,(H,32,35)/t22-,25+,27-/m1/s1		chebi:35358		lincs	LSM-9492;	;formula	C30H32FN3O7S
chebi:76098				1-(3-O-sulfo-beta-D-galactosyl)-N-docosanoylsphingosine		N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}docosanamide	C46H89NO11S	864.26400	InChI=1S/C46H89NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)38-56-46-44(52)45(58-59(53,54)55)43(51)41(37-48)57-46/h33,35,39-41,43-46,48-49,51-52H,3-32,34,36-38H2,1-2H3,(H,47,50)(H,53,54,55)/b35-33+/t39-,40+,41+,43-,44+,45-,46+/m0/s1	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	UAKYQMHTPLVMJD-VKNIJNTKSA-N	1-(3-O-sulfo-beta-D-galactosyl)-N-behenoylsphingosine		chebi:18318	chebi:18390		formula	C46H89NO11S
chebi:48494				methyl N-(tert-butoxycarbonyl)-4-nitrophenylalaninate		methyl 2-[(tert-butoxycarbonyl)amino]-3-(4-nitrophenyl)propanoate	C15H20N2O6	COC(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)OC(C)(C)C	324.32918	OIPSJKHEYTWZBQ-UHFFFAOYSA-N	methyl N-(tert-butoxycarbonyl)-4-nitrophenylalaninate	InChI=1S/C15H20N2O6/c1-15(2,3)23-14(19)16-12(13(18)22-4)9-10-5-7-11(8-6-10)17(20)21/h5-8,12H,9H2,1-4H3,(H,16,19)		chebi:23003	chebi:46874		patent	EP1870402;	;formula	C15H20N2O6
chebi:114245				5-(3,4-dimethoxyphenyl)-4-(furan-2-carbonyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione		C25H23NO6	InChI=1S/C25H23NO6/c1-30-18-11-10-17(15-20(18)31-2)22-21(23(27)19-9-6-14-32-19)24(28)25(29)26(22)13-12-16-7-4-3-5-8-16/h3-11,14-15,21-22H,12-13H2,1-2H3	MLZAAXOETAHQQS-UHFFFAOYSA-N	COC1=C(C=C(C=C1)C2C(C(=O)C(=O)N2CCC3=CC=CC=C3)C(=O)C4=CC=CO4)OC	433.454				lincs	LSM-25706;	;formula	C25H23NO6
chebi:26481				quercetin bissulfate		quercetin bissulfates	quercetin bissulfate		chebi:26482		
chebi:90202				lissamine fast red(2-)		C18H14N4O8S2	478.459	Lissamine fast red dianion	IJPUPVHRAZCFRI-UHFFFAOYSA-L	5-[(4-acetamido-2-sulfonatophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate	InChI=1S/C18H16N4O8S2/c1-9(23)20-11-3-5-14(16(7-11)32(28,29)30)21-22-18-13(19)4-2-10-6-12(31(25,26)27)8-15(24)17(10)18/h2-8,24H,19H2,1H3,(H,20,23)(H,25,26,27)(H,28,29,30)/p-2	C12=CC(=CC(=C1C(=C(C=C2)N)N=NC=3C=CC(=CC3S([O-])(=O)=O)NC(=O)C)O)S([O-])(=O)=O		chebi:33554		formula	C18H14N4O8S2
chebi:95925				1-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@@H](C)CO	UFPGTWMRZCUHBI-BERHBOFZSA-N	585.714	C30H39N3O7S	InChI=1S/C30H39N3O7S/c1-21-18-33(22(2)20-34)41(37,38)28-11-10-23(12-15-30(36)13-5-6-14-30)16-26(28)40-27(21)19-32(3)29(35)31-24-8-7-9-25(17-24)39-4/h7-11,16-17,21-22,27,34,36H,5-6,13-14,18-20H2,1-4H3,(H,31,35)/t21-,22-,27-/m0/s1				lincs	LSM-7304;	;formula	C30H39N3O7S
chebi:43344				N-[(1S)-1-\{[(3S,4S,7R)-3-hydroxy-7-methyl-1-(pyridin-2-ylsulfonyl)-2,3,4,7-tetrahydro-1H-azepin-4-yl]carbamoyl\}-3-methylbutyl]-1-benzofuran-2-carboxamide		IJRITYSDIWFZKF-GBAJDQEWSA-N	C27H32N4O6S	InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-13,15,17-18,20-22,32H,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+,22+/m1/s1	540.63234	[H]O[C@@]1([H])C([H])([H])N([C@@]([H])(C([H])=C([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)c1oc2c([H])c([H])c([H])c([H])c2c1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])S(=O)(=O)c1nc([H])c([H])c([H])c1[H]	N-[(1S)-1-{[(3S,4S,7R)-3-hydroxy-7-methyl-1-(pyridin-2-ylsulfonyl)-2,3,4,7-tetrahydro-1H-azepin-4-yl]carbamoyl}-3-methylbutyl]-1-benzofuran-2-carboxamide	N-[(1S)-1-({[(3S,4S,7R)-3-HYDROXY-7-METHYL-1-(PYRIDIN-2-YLSULFONYL)-2,3,4,7-TETRAHYDRO-1H-AZEPIN-4-YL]AMINO}CARBONYL)-3-METHYLBUTYL]-1-BENZOFURAN-2-CARBOXAMIDE		chebi:29347	chebi:48100		pdbechem	ILI;	;formula	C27H32N4O6S
chebi:117789				1-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C33H50N4O6	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H](CCCCO1)C)[C@H](C)CO)C	InChI=1S/C33H50N4O6/c1-7-17-36(5)21-31-23(2)20-37(24(3)22-38)32(39)29-19-27(13-16-30(29)43-25(4)10-8-9-18-42-31)35-33(40)34-26-11-14-28(41-6)15-12-26/h11-16,19,23-25,31,38H,7-10,17-18,20-22H2,1-6H3,(H2,34,35,40)/t23-,24+,25+,31-/m0/s1	598.775	QAGMOHWNXLCFPJ-UMDYSXRGSA-N		chebi:24995		lincs	LSM-29238;	;formula	C33H50N4O6
chebi:58958				organosulfate oxoanion		organosulfate oxoanions	96.06300	O4SR	[O-]S(=O)(=O)O[*]				formula	O4SR
chebi:69037				Omubioside		InChI=1S/C26H36O14/c1-26(2)8-7-12-13(40-26)5-3-11(4-6-16(28)29)23(12)39-25-22(35)20(33)18(31)15(38-25)10-36-24-21(34)19(32)17(30)14(9-27)37-24/h3,5,7-8,14-15,17-22,24-25,27,30-35H,4,6,9-10H2,1-2H3,(H,28,29)/t14-,15-,17-,18-,19+,20+,21-,22-,24-,25+/m1/s1	572.55560	8a-(O-beta-gentiobiosyloxy)-7,8-(9,9-dimethylpyrano)hydrocoumaric acid	CC1(C)Oc2ccc(CCC(O)=O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c2C=C1	NQAQCZORTDQVFT-LMYULTQQSA-N	C26H36O14				pmid	21985060;	;formula	C26H36O14
chebi:53218				diphenylmethane-4,4'-diisocyanate		Methylene bisphenyl isocyanate	Bis(1,4-isocyanatophenyl)methane	1,1'-methylenebis(4-isocyanatobenzene)	Methylenedi-p-phenylene diisocyanate	MDI	O=C=Nc1ccc(Cc2ccc(cc2)N=C=O)cc1	4,4'-Methylenediphenylene diisocyanate	Methylenedi-para-phenylene diisocyanate	Bis(p-isocyanatophenyl)methane	Methylenebis(p-phenyl isocyanate)	Diphenylmethane-4,4'-diisocyanate	4,4'-Methylenedi-p-phenylene diisocyanate	4,4'-Methylenebis(phenyl isocyanate)	4,4'-Diisocyanatodiphenylmethane	C15H10N2O2	Diphenylmethane diisocyanate	Diphenylmethyl diisocyanate	Methylenebis(para-phenylene isocyanate)	4,4'-Methylenediphenyl isocyanate	4,4'-methylene diphenyl diisocyanate	Bis(4-isocyanatophenyl)methane	Methylene diphenyl diisocyanate	Bis(para-isocyanatophenyl)methane	250.25210	Methylenebis(p-phenylene isocyanate)	Methylenebis(4-phenyl isocyanate)	4,4'-Methylenedi(phenyl isocyanate)	Methylenebis(4-isocyanatobenzene)	Methylenebis(para-phenyl isocyanate)	4,4'-Methylenediphenylene isocyanate	Diphenyl methane diisocyanate	Methylbisphenyl isocyanate	4,4'-Methylenediphenyl diisocyanate	4,4'-Diphenylmethane diisocyanate	4-4'-Diisocyanate de diphenylmethane	UPMLOUAZCHDJJD-UHFFFAOYSA-N	para,para'-Methylenebis(phenyl isocyanate)	InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2	p,p'-Methylenebis(phenyl isocyanate)	p,p'-Diphenylmethane diisocyanate	1,1'-Methylenebis(4-isocyanatobenzene)	Methylene di-p-phenylene isocyanate	Methylenebisphenyl diisocyanate	MDR	para,para'-Diphenylmethane diisocyanate	Diphenylmethan-4,4'-diisocyanat	Methylenebis(4-phenylene isocyanate)				wikipedia	Diphenylmethane_diisocyanate;	;cas	101-68-8;	;kegg	C19453;	;gmelin	166464;	;formula	C15H10N2O2;	;beilstein	797662;	;patent	WO2010121997;	;pmid	21987383	1447476	17042142	26337647	20933064	8960156	24572447	18484168	21414210	17336832	6296214	18352975	21878336	11927838	26954368	14531868	19014769	8093967	19757291	26690039	18787742	19191163	20165612	6821040	19732394	8711735	18418755;	;reaxys	797662
chebi:75255				1-O-(alk-1-enyl)-2-octanoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-O-(alk-1-enyl)-2-octanoyl-sn-phosphatidylethanolamine zwitterion	C15H29NO7PR	CCCCCCCC(=O)O[C@H](COC=C[*])COP([O-])(=O)OCC[NH3+]	1-O-(alk-1-enyl)-2-octanoyl-sn-glycero-3-phosphoethanolamine		chebi:60260	chebi:87657		formula	C15H29NO7PR
chebi:90756				naloxone(1+)		C1=2C[C@@H]3[C@@]4(CCC([C@H]5[C@@]4(C1=C(C(=CC2)O)O5)CC[NH+]3CC=C)=O)O	328.383	(5alpha,17R)-17-allyl-3,14-dihydroxy-6-oxo-4,5-epoxymorphinan-17-ium	C19H22NO4	(17R)-17-allyl-3,14-dihydroxy-6-oxo-4,5alpha-epoxymorphinan-17-ium	UZHSEJADLWPNLE-GRGSLBFTSA-O	InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/p+1/t14-,17+,18+,19-/m1/s1				formula	C19H22NO4
chebi:50640				1,5-dinitronaphthalene		InChI=1S/C10H6N2O4/c13-11(14)9-5-1-3-7-8(9)4-2-6-10(7)12(15)16/h1-6H	ZUTCJXFCHHDFJS-UHFFFAOYSA-N	1,5-dinitronaphthalene	C10H6N2O4	218.16572	[O-][N+](=O)c1cccc2c(cccc12)[N+]([O-])=O		chebi:50636		cas	605-71-0;	;beilstein	527184;	;reaxys	527184;	;formula	C10H6N2O4;	;pmid	18440115	7531283
chebi:105814				5-nitro-2-phenyl-1,3-benzoxazole		InChI=1S/C13H8N2O3/c16-15(17)10-6-7-12-11(8-10)14-13(18-12)9-4-2-1-3-5-9/h1-8H	C13H8N2O3	PBRISAFILDFQFS-UHFFFAOYSA-N	240.215	C1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)[N+](=O)[O-]				lincs	LSM-17175;	;formula	C13H8N2O3
chebi:121488				N-[(1,2-dimethyl-5-indolyl)methyl]-2-methyl-3-nitrobenzamide		337.373	InChI=1S/C19H19N3O3/c1-12-9-15-10-14(7-8-18(15)21(12)3)11-20-19(23)16-5-4-6-17(13(16)2)22(24)25/h4-10H,11H2,1-3H3,(H,20,23)	CC1=CC2=C(N1C)C=CC(=C2)CNC(=O)C3=C(C(=CC=C3)[N+](=O)[O-])C	C19H19N3O3	TYCFPEKQINNRSR-UHFFFAOYSA-N				lincs	LSM-32931;	;formula	C19H19N3O3
chebi:75558				2-oleoyl-3-stearoyl-sn-glycerol		InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37,40H,3-17,19,21-36H2,1-2H3/b20-18-/t37-/m1/s1	(2R)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate	SAEPUUXWQQNLGN-XZRWTQCASA-N	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC	2-(9Z)-octadecenoyl-3-octadecanoyl-sn-glycerol	sn-2-oleoyl-3-stearoyl diglyceride	DG (0:0/18:1(n-9)/18:0)	2-(9Z-octadecenoyl)-3-octadecanoyl-sn-glycerol	C39H74O5	623.00190		chebi:75524	chebi:75590		reaxys	2028934;	;formula	C39H74O5
chebi:35321				(1S)-1-phenylethanamine		L-alpha-methylbenzylamine	(alphaS)-alpha-methylbenzenemethanamine	InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1	(S)-(-)-alpha-methylbenzylamine	C[C@H](N)c1ccccc1	121.17968	C8H11N	(1S)-1-phenylethanamine	(-)-alpha-phenethylamine	L-(-)-1-phenylethylamine	L(-)-alpha-methylbenzylamine	RQEUFEKYXDPUSK-ZETCQYMHSA-N	L-(-)-alpha-phenylethylamine	(S)-alpha-methylbenzenemethanamine		chebi:670		cas	2627-86-3;	;beilstein	2204907;	;gmelin	2893;	;formula	C8H11N
chebi:116517				N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxin-6-carboxamide		C18H16N2O5S2	CN1C2=C(C=C(C=C2)S(=O)(=O)C)SC1=NC(=O)C3=CC4=C(C=C3)OCCO4	HFNZUPKADLLECY-UHFFFAOYSA-N	InChI=1S/C18H16N2O5S2/c1-20-13-5-4-12(27(2,22)23)10-16(13)26-18(20)19-17(21)11-3-6-14-15(9-11)25-8-7-24-14/h3-6,9-10H,7-8H2,1-2H3	404.463				lincs	LSM-27971;	;formula	C18H16N2O5S2
chebi:29474				(S)-3,5-dihydroxyphenylglycine		HOOWCUZPEFNHDT-ZETCQYMHSA-N	C8H9NO4	InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1	N[C@H](C(O)=O)c1cc(O)cc(O)c1	(2S)-amino(3,5-dihydroxyphenyl)acetic acid	L-3,5-Dihydroxyphenylglycine	183.16140		chebi:83822		cas	146255-66-5;	;pdbechem	3FG;	;kegg	C12026;	;reaxys	8411397;	;formula	C8H9NO4
chebi:106899				N-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		InChI=1S/C35H60N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h17-18,21,26-29,33,40H,7-16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27-,28+,33-/m1/s1	616.876	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3	XXBVUIDNUVBELT-LUYUGSQRSA-N	C35H60N4O5		chebi:24995		lincs	LSM-18253;	;formula	C35H60N4O5
chebi:121453				4-chloro-6-[4-[(4-methylphenyl)-oxomethyl]-1,2-dihydropyrazol-3-ylidene]-1-cyclohexa-2,4-dienone		312.751	GAKJZXCMENEEAL-UHFFFAOYSA-N	CC1=CC=C(C=C1)C(=O)C2=CNNC2=C3C=C(C=CC3=O)Cl	C17H13ClN2O2	InChI=1S/C17H13ClN2O2/c1-10-2-4-11(5-3-10)17(22)14-9-19-20-16(14)13-8-12(18)6-7-15(13)21/h2-9,19-20H,1H3				lincs	LSM-32896;	;formula	C17H13ClN2O2
chebi:68491				alkyl,acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)		[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](CO*)O*)(=O)[O-])O	C9H16O11PR2	acyl,alkyl-sn-glycero-3-phospho-1D-myo-inositol(1-)	331.191		chebi:57880	chebi:62643		formula	C9H16O11PR2
chebi:129127				[(8R,9R,10S)-6-(cyclopropylmethyl)-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C24H31N3O/c28-17-23-24(20-9-7-19(8-10-20)21-4-3-11-25-14-21)22-16-26(15-18-5-6-18)12-1-2-13-27(22)23/h3-4,7-11,14,18,22-24,28H,1-2,5-6,12-13,15-17H2/t22-,23+,24+/m0/s1	LPVOCHZCCVGHEL-RBZQAINGSA-N	377.523	C24H31N3O	C1CCN2[C@@H](CN(C1)CC3CC3)[C@H]([C@H]2CO)C4=CC=C(C=C4)C5=CN=CC=C5				lincs	LSM-40678;	;formula	C24H31N3O
chebi:109209				3-(3-nitrophenyl)-N'-[1-(6-oxo-1-cyclohexa-2,4-dienylidene)ethyl]-1H-pyrazole-5-carbohydrazide		CC(=C1C=CC=CC1=O)NNC(=O)C2=CC(=NN2)C3=CC(=CC=C3)[N+](=O)[O-]	InChI=1S/C18H15N5O4/c1-11(14-7-2-3-8-17(14)24)19-22-18(25)16-10-15(20-21-16)12-5-4-6-13(9-12)23(26)27/h2-10,19H,1H3,(H,20,21)(H,22,25)	365.343	CHBJUBDDRDVTSH-UHFFFAOYSA-N	C18H15N5O4				lincs	LSM-20606;	;formula	C18H15N5O4
chebi:106918				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C30H44N4O5	BRKIAEBRDYHMFE-KRHPZPPWSA-N	540.695	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)30(37)26-17-25(32(4)5)10-11-27(26)39-23(3)9-7-8-16-38-28(21)19-33(6)29(36)24-12-14-31-15-13-24/h10-15,17,21-23,28,35H,7-9,16,18-20H2,1-6H3/t21-,22+,23-,28+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3		chebi:24995		lincs	LSM-18272;	;formula	C30H44N4O5
chebi:36378		chebi:27245	chebi:5843		urobilin		3,18-diethyl-1,4,5,15,16,19,22,24-octahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropionic acid	KDCCOOGTVSRCHX-UHFFFAOYSA-N	urobilin	InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)	I-Urobilin	3,18-diethyl-1,4,5,15,16,19,22,24-octahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid	C33H42N4O6	590.70994	3,18-diethyl-2,7,13,17-tetramethyl-1,19-dioxo-1,4,5,15,16,19,22,24-octahydro-21H-biline-8,12-dipropanoic acid	[H]C(=C1N=C(CC2NC(=O)C(CC)=C2C)C(C)=C1CCC(O)=O)c1[nH]c(CC2NC(=O)C(C)=C2CC)c(C)c1CCC(O)=O	8,12-bis(2-carboxyethyl)-3,18-diethyl-2,7,13,17-tetramethylbilene-b-1,19(4H,16H)-dione				beilstein	3027217;	;cas	1856-98-0;	;kegg	C05794;	;formula	590.70994	C33H42N4O6
chebi:28003		chebi:19367	chebi:926		2,5-diamino-6-(5-triphosphoryl-3,4-trihydroxy-2-oxopentyl)amino-4-oxopyrimidine		2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine	2,5-diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine	C9H18N5O14P3				kegg	C06148;	;formula	C9H18N5O14P3
chebi:124088				1-[[(2S,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C25H33FN4O4	FXKMHYTYNRWQSP-SEPYTNNBSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)F)[C@H](C)CO	InChI=1S/C25H33FN4O4/c1-16-13-30(17(2)15-31)24(32)21-12-20(28(3)4)10-11-22(21)34-23(16)14-29(5)25(33)27-19-8-6-18(26)7-9-19/h6-12,16-17,23,31H,13-15H2,1-5H3,(H,27,33)/t16-,17-,23-/m1/s1	472.553				lincs	LSM-35530;	;formula	C25H33FN4O4
chebi:92331				1-[[2-(4-chlorophenyl)-5-methyl-4-oxazolyl]methyl]-N-[2-(dipropylamino)ethyl]-4-piperidinecarboxamide		C25H37ClN4O2	461.041	InChI=1S/C25H37ClN4O2/c1-4-13-29(14-5-2)17-12-27-24(31)20-10-15-30(16-11-20)18-23-19(3)32-25(28-23)21-6-8-22(26)9-7-21/h6-9,20H,4-5,10-18H2,1-3H3,(H,27,31)	DJAFUYUUNCOPGL-UHFFFAOYSA-N	CCCN(CCC)CCNC(=O)C1CCN(CC1)CC2=C(OC(=N2)C3=CC=C(C=C3)Cl)C				lincs	LSM-2403;	;formula	C25H37ClN4O2
chebi:17243		chebi:1094	chebi:11575		mono(2-ethylhexyl) phthalate		MEHP	C16H22O4	1,2-benzenedicarboxylic acid, mono(2-ethylhexyl) ester	2-ethylhexyl hydrogen phthalate	mono-(2-ethylhexyl)phthalate	mono(2-ethylhexyl)phthalate	(2-ethylhexyl) hydrogen phthalate	CCCCC(CC)COC(=O)c1ccccc1C(O)=O	InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)	2-([(2-ethylhexyl)oxy]carbonyl)benzoic acid	2-Ethylhexyl phthalate	DJDSLBVSSOQSLW-UHFFFAOYSA-N	monoethylhexyl phthalate	phthalic acid, 2-ethylhexyl ester	278.34348	2-(2-ethylhexyloxycarbonyl)benzoic acid	mono-2-ethylhexyl phthalate		chebi:132610		beilstein	3206630;	;cas	4376-20-9;	;lincs	LSM-36855;	;kegg	C03343;	;formula	C16H22O4
chebi:3476				Ceanothine B		Ceanothine B	InChI=1S/C29H36N4O4/c1-19(2)26-25(32-28(35)24-10-7-17-33(24)3)29(36)31-23(18-21-8-5-4-6-9-21)27(34)30-16-15-20-11-13-22(37-26)14-12-20/h4-6,8-9,11-16,19,23-26H,7,10,17-18H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/b16-15-/t23-,24-,25-,26-/m0/s1	504.622	C29H36N4O4	CC(C)[C@@H]1Oc2ccc(cc2)\\C=C/NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)[C@@H]1CCCN1C	IDZLSIWTJUALRQ-JKNOKTCPSA-N		chebi:23449		cas	19471-43-3;	;kegg	C10001;	;knapsack	C00001996;	;formula	C29H36N4O4
chebi:94067				2-[(6-methoxy-4-methyl-2-quinazolinyl)amino]-6-methyl-5-(3-methylbutyl)-1H-pyrimidin-4-one		FTYJXDUDIZLBIW-UHFFFAOYSA-N	C20H25N5O2	367.446	CC1=C(C(=O)N=C(N1)NC2=NC3=C(C=C(C=C3)OC)C(=N2)C)CCC(C)C	InChI=1S/C20H25N5O2/c1-11(2)6-8-15-12(3)21-20(24-18(15)26)25-19-22-13(4)16-10-14(27-5)7-9-17(16)23-19/h7,9-11H,6,8H2,1-5H3,(H2,21,22,23,24,25,26)				lincs	LSM-4669;	;formula	C20H25N5O2
chebi:99732				1-[(2S,3R)-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]urea		C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)CC2=CC3=C(C=C2)OCO3)OC	InChI=1S/C25H34FN3O5/c1-17(12-29(18(2)15-30)25(31)27-21-8-6-20(26)7-9-21)24(32-4)14-28(3)13-19-5-10-22-23(11-19)34-16-33-22/h5-11,17-18,24,30H,12-16H2,1-4H3,(H,27,31)/t17-,18-,24-/m0/s1	DMFJOGMIMQDBLX-XFAGBWLFSA-N	475.554	C25H34FN3O5				lincs	LSM-11111;	;formula	C25H34FN3O5
chebi:103610				4-(dimethylamino)-N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		AIBBTECRVWULHH-VVEDBRRQSA-N	C32H55N5O6	InChI=1S/C32H55N5O6/c1-22(2)33-32(41)34-26-14-15-28-27(18-26)31(40)37(24(4)21-38)19-23(3)29(42-17-10-9-12-25(5)43-28)20-36(8)30(39)13-11-16-35(6)7/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H2,33,34,41)/t23-,24-,25-,29+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	605.810		chebi:24995		lincs	LSM-14954;	;formula	C32H55N5O6
chebi:67311				3-deacetylsalannin		MJNRBOGIPLCVIM-LJEOTECVSA-N	COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3O)OC(=O)C(\\C)=C\\C	C32H42O8	(2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-8-(furan-3-yl)-3-hydroxy-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-5-yl (2E)-2-methylbut-2-enoate	InChI=1S/C32H42O8/c1-8-16(2)29(35)40-23-13-22(33)30(4)15-38-26-27(30)31(23,5)21(12-24(34)36-7)32(6)25-17(3)19(18-9-10-37-14-18)11-20(25)39-28(26)32/h8-10,14,19-23,26-28,33H,11-13,15H2,1-7H3/b16-8+/t19-,20-,21-,22-,23+,26-,27+,28-,30-,31+,32-/m1/s1	554.67110		chebi:25248		cas	1110-56-1;	;pmid	21381696	21263200;	;formula	C32H42O8;	;reaxys	7675507
chebi:104094				3-(2-furanyl)-1-(4-methoxyphenyl)-1-propanamine		231.291	COC1=CC=C(C=C1)C(CCC2=CC=CO2)N	C14H17NO2	InChI=1S/C14H17NO2/c1-16-12-6-4-11(5-7-12)14(15)9-8-13-3-2-10-17-13/h2-7,10,14H,8-9,15H2,1H3	AZSMKIIOFLZAOU-UHFFFAOYSA-N		chebi:51683		lincs	LSM-15452;	;formula	C14H17NO2
chebi:120549				2-oxo-N-(2-thiazolyl)-1H-pyridine-3-carboxamide		221.237	C1=CNC(=O)C(=C1)C(=O)NC2=NC=CS2	C9H7N3O2S	InChI=1S/C9H7N3O2S/c13-7-6(2-1-3-10-7)8(14)12-9-11-4-5-15-9/h1-5H,(H,10,13)(H,11,12,14)	UBNOMSNBXDRBFA-UHFFFAOYSA-N		chebi:25529		lincs	LSM-31992;	;formula	C9H7N3O2S
chebi:29219		chebi:3618	chebi:23163		chlorous acid		QBWCMBCROVPCKQ-UHFFFAOYSA-N	InChI=1S/ClHO2/c2-1-3/h(H,2,3)	[ClO(OH)]	chlorous acid	68.45944	Chlorite	HClO2	hydroxidooxidochlorine	ClHO2	[H]OCl=O	HOClO	chlorige Saeure				cas	13898-47-0;	;kegg	C01486;	;gmelin	1267;	;formula	HClO2	ClHO2
chebi:62386				Gly-Ile-Ala-Gly-Phe(4-F)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		InChI=1S/C70H111FN18O28/c1-5-33(2)55(87-48(93)27-74)68(113)80-34(3)60(105)76-28-51(96)83-44(25-36-11-13-37(71)14-12-36)66(111)85-40(16-15-38(26-73)116-70-59(104)58(103)57(102)46(32-90)117-70)62(107)78-30-49(94)81-42(18-21-53(98)99)64(109)84-41(17-20-47(75)92)63(108)79-31-52(97)89-24-8-10-45(89)67(112)86-39(9-6-7-23-72)61(106)77-29-50(95)82-43(19-22-54(100)101)65(110)88-56(35(4)91)69(114)115/h11-14,33-35,38-46,55-59,70,90-91,102-104H,5-10,15-32,72-74H2,1-4H3,(H2,75,92)(H,76,105)(H,77,106)(H,78,107)(H,79,108)(H,80,113)(H,81,94)(H,82,95)(H,83,96)(H,84,109)(H,85,111)(H,86,112)(H,87,93)(H,88,110)(H,98,99)(H,100,101)(H,114,115)/t33-,34-,35+,38+,39-,40-,41-,42-,43-,44-,45-,46+,55-,56-,57-,58-,59+,70+/m0/s1	GlyIleAlaGlyPhe(4-F)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr	C70H111FN18O28	glycyl-L-isoleucyl-L-alanylglycyl-4-fluoro-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	BGSJYJGNIFYLPC-YLJSEPPNSA-N	GIAGF(4-F)K(5-GalO)GEQGPKGET	1671.73250	CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O		chebi:24396		pmid	21423632;	;formula	C70H111FN18O28
chebi:79036				3alpha-hydroxy-3,5-dihydromonacolin L carboxylate		MRKCPMGQBNMKTA-GBRHIFDWSA-M	339.44700	C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H](C)[C@H](O)C=C2C1	(3R,5R)-3,5-dihydroxy-7-[(1R,2R,3S,6R,8aR)-3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]heptanoate	InChI=1S/C19H32O5/c1-11-3-5-17-13(7-11)8-18(22)12(2)16(17)6-4-14(20)9-15(21)10-19(23)24/h8,11-12,14-18,20-22H,3-7,9-10H2,1-2H3,(H,23,24)/p-1/t11-,12-,14-,15-,16+,17+,18-/m1/s1	C19H31O5	3alpha-hydroxy-3,5-dihydromonacolin L carboxylate		chebi:36059		pmid	2276977	21495633	2921224;	;formula	C19H31O5
chebi:6413				letrozole		Letrozol	InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H	285.30294	Femara	letrozole	Letrozole	N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1	C17H11N5	HPJKCIUCZWXJDR-UHFFFAOYSA-N	4,4'-(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitrile		chebi:18379		wikipedia	Letrozole;	;beilstein	6813913;	;lincs	LSM-3980;	;kegg	D00964	C08163;	;formula	C17H11N5;	;patent	US4978672	EP236940;	;cas	112809-51-5;	;drugbank	DB01006
chebi:65000				mannosylinositol phosphophytoceramide		CC(O)[C@@H](O)[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(C)=O	mannosylinositol phosphorylphytoceramide	C17H30NO17PR2		chebi:25168		formula	C17H30NO17PR2
chebi:100493				LSM-11867		InChI=1S/C35H41N3O5/c1-23-19-38(24(2)21-39)34(40)32-31(28-17-11-12-18-29(28)37(32)4)27-16-10-9-15-26(27)22-43-30(23)20-36(3)35(41)33(42-5)25-13-7-6-8-14-25/h6-18,23-24,30,33,39H,19-22H2,1-5H3/t23-,24-,30-,33+/m1/s1	583.718	C35H41N3O5	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@H](C4=CC=CC=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO	ZXKFKEACMTVYCV-VAHUEIHFSA-N		chebi:46867		lincs	LSM-11867;	;formula	C35H41N3O5
chebi:68904				6a,7-didehydro-1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroacetate		C21H20F3NO6	SBKNQDPIZMRYQD-UHFFFAOYSA-N	439.38180	[O-]C(=O)C(F)(F)F.COc1cc2CC[N+](C)(C)c3cc4cc(O)c(O)cc4c(c1O)c23	InChI=1S/C19H19NO4.C2HF3O2/c1-20(2)5-4-10-8-16(24-3)19(23)18-12-9-15(22)14(21)7-11(12)6-13(20)17(10)18;3-2(4,5)1(6)7/h6-9H,4-5H2,1-3H3,(H2-,21,22,23);(H,6,7)				pmid	22040053;	;formula	C21H20F3NO6
chebi:130401				(6S,7S,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CN5CCOCC5	InChI=1S/C25H33N3O4/c29-17-22-25(20-8-6-19(7-9-20)18-4-2-1-3-5-18)21-14-27(16-24(31)28(21)22)23(30)15-26-10-12-32-13-11-26/h4,6-9,21-22,25,29H,1-3,5,10-17H2/t21-,22+,25+/m1/s1	439.548	PUBLBQUEMOUDCU-SLSDLSHTSA-N	C25H33N3O4				lincs	LSM-41950;	;formula	C25H33N3O4
chebi:106555				1-cyclohexyl-3-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		LAJHXMOWUUWHRC-CUVVAGTFSA-N	500.674	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4CC4	InChI=1S/C28H44N4O4/c1-19-15-32(16-21-10-11-21)20(2)18-36-25-13-12-23(30-28(34)29-22-8-6-5-7-9-22)14-24(25)27(33)31(3)17-26(19)35-4/h12-14,19-22,26H,5-11,15-18H2,1-4H3,(H2,29,30,34)/t19-,20-,26+/m0/s1	C28H44N4O4		chebi:24995		lincs	LSM-17913;	;formula	C28H44N4O4
chebi:49490				4-[(3-CHLORO-4-\{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]AMINO\}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE		C19H18ClF3N2O5S	InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)/t18-/m1/s1	4-[(3-chloro-4-{[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino}phenyl)sulfonyl]-N,N-dimethylbenzamide	4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE	478.87061	[H]O[C@@](C(=O)N([H])c1c([H])c([H])c(c([H])c1Cl)S(=O)(=O)c1c([H])c([H])c(c([H])c1[H])C(=O)N(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C(F)(F)F	DTDZLJHKVNTQGZ-GOSISDBHSA-N		chebi:22702		lincs	LSM-6250;	;pdbechem	AZX;	;formula	C19H18ClF3N2O5S
chebi:60266				1-sn-phosphatidyl-L-serine zwitterion(1-)		L-1-phosphatidyl-L-serine zwitterion(1-)	[NH3+][C@@H](COP([O-])(=O)OC[C@H](COC([*])=O)OC([*])=O)C([O-])=O	D-3-phosphatidyl-L-serine zwitterion(1-)	1-sn-phosphatidyl-L-serine	C8H11NO10PR2	312.14740		chebi:62643		pmid	19014349	10432300;	;formula	C8H11NO10PR2
chebi:91442				4-[4-(6-methoxy-2-naphthalenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine		COC1=CC2=C(C=C1)C=C(C=C2)C3=C(NC(=N3)C4=CC=C(C=C4)S(=O)C)C5=CC=NC=C5	C26H21N3O2S	SINQIEAULQKUPD-UHFFFAOYSA-N	439.531	InChI=1S/C26H21N3O2S/c1-31-22-8-5-19-15-21(4-3-20(19)16-22)25-24(17-11-13-27-14-12-17)28-26(29-25)18-6-9-23(10-7-18)32(2)30/h3-16H,1-2H3,(H,28,29)				lincs	LSM-1194;	;formula	C26H21N3O2S
chebi:51758				azidocillin		InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)/t9-,10-,11+,14-/m1/s1	ODFHGIPNGIAMDK-NJBDSQKTSA-N	azidocilline	(2S,5R,6R)-6-{[(2R)-2-azido-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	C16H17N5O4S	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])c1ccccc1)C(O)=O	azidocillinum	azidocilina	375.40348	D-(-)-(alpha-azidobenzyl)penicillin	2,2-dimethyl-6beta-[(2R)-2-azido-2-phenylacetamido]penam-3alpha-carboxylic acid	azidocillin		chebi:17334		cas	17243-38-8;	;patent	GB940488	US3293242;	;formula	C16H17N5O4S;	;drugbank	DB08795
chebi:2841				Aromatized deshydroxy-C-1027 chromophore		COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[C@H]1COC(=O)C[C@H](N)c2ccc(O[C@@H]3c4ccc1cc4C1=CC=C[C@]31OC1OC(C)(C)C(C(O)C1O)N(C)C)c(Cl)c2	Aromatized deshydroxy-C-1027 chromophore	InChI=1S/C43H44ClN3O12/c1-20-39(51)46-34-26(16-23(53-6)17-31(34)55-20)40(52)57-32-19-54-33(48)18-29(45)21-10-12-30(28(44)15-21)56-38-24-11-9-22(32)14-25(24)27-8-7-13-43(27,38)59-41-36(50)35(49)37(47(4)5)42(2,3)58-41/h7-17,29,32,35-38,41,49-50H,1,18-19,45H2,2-6H3,(H,46,51)/t29-,32-,35?,36?,37?,38+,41?,43+/m0/s1	830.277	BOJUNPZGRNCNTI-JJYLQHECSA-N	C43H44ClN3O12		chebi:25106		kegg	C11443;	;formula	C43H44ClN3O12
chebi:48483				methyl N-(tert-butoxycarbonyl)-3-(2-phenoxy-6-quinolyl)alaninate		422.47360	COC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)OC(C)(C)C	URJWULOCTKFAJI-UHFFFAOYSA-N	InChI=1S/C24H26N2O5/c1-24(2,3)31-23(28)26-20(22(27)29-4)15-16-10-12-19-17(14-16)11-13-21(25-19)30-18-8-6-5-7-9-18/h5-14,20H,15H2,1-4H3,(H,26,28)	methyl N-(tert-butoxycarbonyl)-3-(2-phenoxyquinolin-6-yl)alaninate	methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxy-6-quinolinyl)propanoate	C24H26N2O5		chebi:23003		patent	EP1870402;	;formula	C24H26N2O5
chebi:112213				1-[(2,4-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea		CC1=CC(=C(C=C1)C=NNC(=S)NCC=C)C	C13H17N3S	InChI=1S/C13H17N3S/c1-4-7-14-13(17)16-15-9-12-6-5-10(2)8-11(12)3/h4-6,8-9H,1,7H2,2-3H3,(H2,14,16,17)	ASEBMZBBCNIBHY-UHFFFAOYSA-N	247.361				lincs	LSM-23625;	;formula	C13H17N3S
chebi:117181				N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-[1-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]thio]acetamide		C17H22Cl2N4O2S	AVLNBITYSNSDNT-UHFFFAOYSA-N	417.355	CCC(C1=NN=C(O1)SCC(=O)NCCC2=C(C=C(C=C2)Cl)Cl)N(C)C	InChI=1S/C17H22Cl2N4O2S/c1-4-14(23(2)3)16-21-22-17(25-16)26-10-15(24)20-8-7-11-5-6-12(18)9-13(11)19/h5-6,9,14H,4,7-8,10H2,1-3H3,(H,20,24)		chebi:23697		lincs	LSM-28630;	;formula	C17H22Cl2N4O2S
chebi:96168				1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea		InChI=1S/C26H40N8O5/c1-19-15-33(20(2)17-35)25(36)5-4-8-34-22(14-28-30-34)18-39-23(19)16-31(3)26(37)29-21-6-7-27-24(13-21)32-9-11-38-12-10-32/h6-7,13-14,19-20,23,35H,4-5,8-12,15-18H2,1-3H3,(H,27,29,37)/t19-,20+,23-/m0/s1	RIHXBZGHHXCGPP-MZKRTTBSSA-N	544.647	C26H40N8O5	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)[C@H](C)CO		chebi:24995		lincs	LSM-7547;	;formula	C26H40N8O5
chebi:2296				7beta,12alpha-Dihydroxykaurenolide		C20H28O4	332.435	C[C@@]12CCC[C@]3(C)[C@@H]1[C@@H](OC2=O)[C@H](O)[C@@]12C[C@@H]([C@@H](O)C[C@@H]31)C(=C)C2	7beta,12alpha-Dihydroxykaurenolide	InChI=1S/C20H28O4/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3)15(18)14(16(20)22)24-17(19)23/h11-16,21-22H,1,4-9H2,2-3H3/t11-,12+,13+,14-,15+,16+,18+,19-,20+/m1/s1	OSYJLXUUZYSFTC-OTFYASLDSA-N		chebi:37581		cas	62107-03-3;	;kegg	C09081;	;knapsack	C00003421;	;formula	C20H28O4
chebi:38236				prosolanapyrone I		288.38136	COc1cc(\\C=C\\CCCC\\C=C\\C=C\\C)oc(=O)c1C	InChI=1S/C18H24O3/c1-4-5-6-7-8-9-10-11-12-13-16-14-17(20-3)15(2)18(19)21-16/h4-7,12-14H,8-11H2,1-3H3/b5-4+,7-6+,13-12+	HABKBTVBKICYGZ-YAPKZDNLSA-N	C18H24O3	4-methoxy-3-methyl-6-[(1E,7E,9E)-undeca-1,7,9-trien-1-yl]-2H-pyran-2-one		chebi:38237		beilstein	6927312;	;pmid	9659400;	;formula	C18H24O3;	;reaxys	6927312
chebi:38368				pent-3-enoic acid		C5H8O2	pent-3-enoic acid	UIUWNILCHFBLEQ-UHFFFAOYSA-N	beta.gamma-Pentensaeure	3-pentenoic acid	100.11582	InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)	beta-Butylen-alpha-carbonsaeure	beta-pentenoic acid	beta-Aethyliden-propionsaeure	beta-penteic acid	[H]C(CC(O)=O)=CC	1-propenylacetate	Pent-3-ensaeure	C5:1, n-2		chebi:25897		cas	5204-64-8;	;reaxys	1743187;	;formula	C5H8O2;	;lipid_maps_instance	LMFA01030006
chebi:3286				cabergoline		(8beta)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-6-(prop-2-en-1-yl)ergoline-8-carboxamide	C26H37N5O2	451.60430	Cabergoline	1-[(6-allylergoline-8beta-yl)carbonyl]-1-[3-(dimethylamino)propyl]-3-ethylurea	1-((6-allylergolin-8beta-yl)carbonyl)-1-(3-(dimethylamino)propyl)-3-ethylurea	(8R)-6-allyl-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)ergoline-8-carboxamide	cabergolinum	cabergoline	cabergolina	1-ethyl-3-(3'-dimethylamionpropyl)-2-(6'-allylergoline-8'beta-carbonyl)urea	KORNTPPJEAJQIU-KJXAQDMKSA-N	[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC	(8beta)-N-[3-(dimethylamino)propyl]-N-[(ethylamino)carbonyl]-6-(2-propenyl)-ergoline-8-carboxamide	InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1				wikipedia	Cabergoline;	;beilstein	6020775;	;lincs	LSM-3939;	;kegg	C08187	D00987;	;hmdb	HMDB14393;	;formula	C26H37N5O2;	;drugbank	DB00248;	;cas	81409-90-7;	;patent	BE888243	US4526892;	;pmid	22336848	23743769	23110560	22740242	22075008
chebi:111337				N-[(3-nitroanilino)-sulfanylidenemethyl]benzamide		ISNKGMPVWYMBRJ-UHFFFAOYSA-N	C14H11N3O3S	301.322	InChI=1S/C14H11N3O3S/c18-13(10-5-2-1-3-6-10)16-14(21)15-11-7-4-8-12(9-11)17(19)20/h1-9H,(H2,15,16,18,21)	C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC(=CC=C2)[N+](=O)[O-]				lincs	LSM-22793;	;formula	C14H11N3O3S
chebi:101916				LSM-13277		InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-19-18(28-4)9-8-16(30-19)10-11-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16-,18-,19+/m0/s1	LYYREMJMDQKNES-OYSPMZIOSA-N	415.484	C[C@H]1C(=O)N(C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	C22H29N3O5		chebi:24995		lincs	LSM-13277;	;formula	C22H29N3O5
chebi:123174				LSM-34616		CC1=CC(=C(O1)C)C2=NC3=C4C5=C(CCC5)SC4=NC(=O)N3N2	326.375	C16H14N4O2S	NTYOJDZWXSZFDO-UHFFFAOYSA-N	InChI=1S/C16H14N4O2S/c1-7-6-10(8(2)22-7)13-17-14-12-9-4-3-5-11(9)23-15(12)18-16(21)20(14)19-13/h6H,3-5H2,1-2H3,(H,17,19)				lincs	LSM-34616;	;formula	C16H14N4O2S
chebi:89947				PC(P-18:1(11Z)/18:3(6Z,9Z,12Z))		PC(36:4)	Lecithin	C(C(CO/C=C\\CCCCCCCC/C=C\\CCCCCC)OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(36:4)	PC(18:1w7/18:3w6)	766.084	Phosphatidylcholine(18:1/18:3)	RWVKPDIHPPTVRQ-HWGQMOSASA-N	Phosphatidylcholine(18:1n7/18:3n6)	C44H80NO7P	1-(1-Enyl-vaccenoyl)-2-g-linolenoyl-sn-glycero-3-phosphocholine	GPCho(18:1/18:3)	Phosphatidylcholine(18:1w7/18:3w6)	PC aa C36:4	PC(18:1n7/18:3n6)	GPCho(18:1w7/18:3w6)	GPCho(36:4)	PC(18:1/18:3)	1-(1-Enyl-vaccenoyl)-2-gamma-linolenoyl-sn-glycero-3-phosphocholine	trimethyl[2-({3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato}oxy)ethyl]azanium	GPCho(18:1n7/18:3n6)	InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15-18,21,23,27,29,36,39,43H,6-14,19-20,22,24-26,28,30-35,37-38,40-42H2,1-5H3/b17-15-,18-16-,23-21-,29-27-,39-36-		chebi:36313		hmdb	HMDB11278;	;pmid	24023812;	;formula	C44H80NO7P
chebi:108581				2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol		CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)CC2=C(C=C(C=C2)Cl)Cl	HQVZOORKDNCGCK-UHFFFAOYSA-N	InChI=1S/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3	365.337	C21H26Cl2O				lincs	LSM-19955;	;formula	C21H26Cl2O
chebi:30604				disulfanide		InChI=1S/H2S2/c1-2/h1-2H/p-1	[HS2](-)	BWGNESOTFCXPMA-UHFFFAOYSA-M	HSS(-)	HSS anion	disulfanide	[H]S[S-]	HS2	65.13994				cas	26693-74-3;	;gmelin	81658;	;formula	HS2
chebi:86721				lignin cw compound-2025		C[C@]12CO[C@@H](C=3C=CC(=C(C3)OC)O[C@H](C=4C=CC(=C(C4)OC)O)[C@H](CO)OC=5C=CC(\\C=C\\CO)=CC5OC)[C@]2(C)CO[C@H]1C=6C=CC(=C(C6)OC)O	C42H48O12	FHRRFIGXKHPHSQ-BMMPSJBNSA-N	InChI=1S/C42H48O12/c1-41-23-52-40(42(41,2)24-51-39(41)27-11-14-30(46)34(20-27)48-4)28-12-16-32(36(21-28)50-6)54-38(26-10-13-29(45)33(19-26)47-3)37(22-44)53-31-15-9-25(8-7-17-43)18-35(31)49-5/h7-16,18-21,37-40,43-46H,17,22-24H2,1-6H3/b8-7+/t37-,38+,39-,40-,41-,42-/m0/s1	744.3145769759999				formula	C42H48O12
chebi:128881				1-[(3S,9R,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		734.828	InChI=1S/C36H45F3N4O7S/c1-24-21-43(25(2)23-44)34(45)31-20-29(41-35(46)40-28-15-13-27(14-16-28)36(37,38)39)17-18-32(31)50-26(3)10-8-9-19-49-33(24)22-42(4)51(47,48)30-11-6-5-7-12-30/h5-7,11-18,20,24-26,33,44H,8-10,19,21-23H2,1-4H3,(H2,40,41,46)/t24-,25+,26+,33+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4	ZUCJYVPDHBVELS-FYZNHFMZSA-N	C36H45F3N4O7S		chebi:24995		lincs	LSM-40433;	;formula	C36H45F3N4O7S
chebi:118751				N-[2-[(2R,5R,6R)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide		AWOFXEOJWLHGJO-SIIHOXLZSA-N	InChI=1S/C20H23F2N5O4/c21-12-1-3-14(22)16(9-12)27-20(30)26-15-4-2-13(31-18(15)11-28)5-6-25-19(29)17-10-23-7-8-24-17/h1,3,7-10,13,15,18,28H,2,4-6,11H2,(H,25,29)(H2,26,27,30)/t13-,15-,18+/m1/s1	C20H23F2N5O4	435.425	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)C2=NC=CN=C2)CO)NC(=O)NC3=C(C=CC(=C3)F)F				lincs	LSM-30200;	;formula	C20H23F2N5O4
chebi:126116				(6R,7R,8S)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C27H23FN4O3	470.496	RFRREKCMRAAOSC-BFLUCZKCSA-N	InChI=1S/C27H23FN4O3/c28-21-9-11-22(12-10-21)30-27(35)31-15-23-26(24(17-33)32(23)25(34)16-31)20-7-5-18(6-8-20)3-4-19-2-1-13-29-14-19/h1-2,5-14,23-24,26,33H,15-17H2,(H,30,35)/t23-,24+,26+/m0/s1	C1[C@H]2[C@H]([C@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5				lincs	LSM-37683;	;formula	C27H23FN4O3
chebi:124968				[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-trimethylammonium		C11H16NO3	InChI=1S/C11H15NO3/c1-12(2,3)7-11(15)8-4-5-9(13)10(14)6-8/h4-6H,7H2,1-3H3,(H-,13,14,15)/p+1	C[N+](C)(C)CC(=O)C1=CC(=C(C=C1)O)O	210.250	NTKVLGUCDUFBSN-UHFFFAOYSA-O		chebi:76224		lincs	LSM-36427;	;formula	C11H16NO3
chebi:94843				(4,6-dimethyl-5-pyrimidinyl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-piperazinyl]-4-methyl-1-piperidinyl]methanone		CNPVJJQCETWNEU-CYFREDJKSA-N	InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1	C[C@H]1CN(CCN1[C@@H](COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C	C28H38F3N5O2	533.630				lincs	LSM-6059;	;formula	C28H38F3N5O2
chebi:110794				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C25H38N4O6	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN3CCOCC3	490.593	InChI=1S/C25H38N4O6/c1-17-13-29(24(31)15-28-8-10-34-11-9-28)18(2)16-35-22-12-20(26-19(3)30)6-7-21(22)25(32)27(4)14-23(17)33-5/h6-7,12,17-18,23H,8-11,13-16H2,1-5H3,(H,26,30)/t17-,18+,23+/m0/s1	LEPGJAGERZQBIM-YZZKKUAISA-N		chebi:24995		lincs	LSM-22238;	;formula	C25H38N4O6
chebi:48392				cinacalcet carbamate		CWUNPFVHATZKFE-MRXNPFEDSA-N	C23H22F3NO2	3-(3-(trifluoromethyl)phenyl)propyl(R)-1(naphthalem-1-yl)ethyl carbamate	InChI=1S/C23H22F3NO2/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)27-22(28)29-14-6-8-17-7-4-11-19(15-17)23(24,25)26/h2-5,7,9-13,15-16H,6,8,14H2,1H3,(H,27,28)/t16-/m1/s1	401.42153	C[C@@H](NC(=O)OCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12	3-[3-(trifluoromethyl)phenyl]propyl [(1R)-1-(1-naphthyl)ethyl]carbamate		chebi:23003		patent	US2007060645;	;formula	C23H22F3NO2
chebi:114764				N-(2-furanylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide		InChI=1S/C14H14N2O2S/c17-14(16-15-8-10-4-3-7-18-10)12-9-19-13-6-2-1-5-11(12)13/h3-4,7-9H,1-2,5-6H2,(H,16,17)	274.340	C1CCC2=C(C1)C(=CS2)C(=O)NN=CC3=CC=CO3	C14H14N2O2S	STQWEQZSVMWPAL-UHFFFAOYSA-N				lincs	LSM-26226;	;formula	C14H14N2O2S
chebi:118001				N-[(2R,3R,6S)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		C21H29ClN2O5	C1C[C@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC=CC=C2Cl)CO)NC(=O)C3CCOCC3	FKDHCSBIQDWEMT-UHOSZYNNSA-N	424.919	InChI=1S/C21H29ClN2O5/c22-17-4-2-1-3-15(17)12-23-20(26)11-16-5-6-18(19(13-25)29-16)24-21(27)14-7-9-28-10-8-14/h1-4,14,16,18-19,25H,5-13H2,(H,23,26)(H,24,27)/t16-,18+,19-/m0/s1				lincs	LSM-29450;	;formula	C21H29ClN2O5
chebi:92928				1-[6-(4-chlorophenyl)-5-imidazo[2,1-b]thiazolyl]-N-[(3,4-dichlorophenyl)methoxy]methanimine		C19H12Cl3N3OS	InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2	C1=CC(=CC=C1C2=C(N3C=CSC3=N2)C=NOCC4=CC(=C(C=C4)Cl)Cl)Cl	ZQWBOKJVVYNKTL-UHFFFAOYSA-N	436.744				lincs	LSM-3177;	;formula	C19H12Cl3N3OS
chebi:126060				1-[(1S,2aR,8bR)-4-acetyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone		UKUOOPJHBIFQIE-LZLYRXPVSA-N	InChI=1S/C18H22N2O3/c1-11(22)19-9-15-18(13-4-2-3-5-14(13)19)16(10-21)20(15)17(23)8-12-6-7-12/h2-5,12,15-16,18,21H,6-10H2,1H3/t15-,16+,18+/m0/s1	CC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)CC3CC3)CO)C4=CC=CC=C41	314.380	C18H22N2O3				lincs	LSM-37627;	;formula	C18H22N2O3
chebi:41150				6-oxouridine 5'-phosphate		1-(5'-PHOSPHO-BETA-D-RIBOFURANOSYL)BARBITURIC ACID	5,6-dihydro-6-oxouridine 5'-monophosphate	C9H13N2O10P	340.18070	AODYJUNLDJOADV-YXZULKJRSA-N	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C(=O)CC(=O)NC1=O	6-oxouridine 5'-(dihydrogen phosphate)	InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1	5,6-dihydro-6-oxouridine 5'-phosphate		chebi:39457		drugbank	DB03668;	;pmid	17125260;	;formula	C9H13N2O10P;	;reaxys	10712740
chebi:97393				2-[(2S,4aS,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide		CCNC(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@H](CC[C@H](O3)CC(=O)N[C@@H](C)C4=CC=CC=C4)N(C2=O)C	YBRLGVDHYMUGPQ-ZGNDKOQWSA-N	C27H34N4O5	InChI=1S/C27H34N4O5/c1-4-28-27(34)30-19-10-13-23-21(14-19)26(33)31(3)22-12-11-20(36-24(22)16-35-23)15-25(32)29-17(2)18-8-6-5-7-9-18/h5-10,13-14,17,20,22,24H,4,11-12,15-16H2,1-3H3,(H,29,32)(H2,28,30,34)/t17-,20-,22-,24-/m0/s1	494.584		chebi:35618		lincs	LSM-8772;	;formula	C27H34N4O5
chebi:31094				3,5,7,9,11,13,15,17,19-Nonaoxo-docosanoyl-[acp]		3,5,7,9,11,13,15,17,19-Nonaoxo-docosanoyl-[acp]	CCCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*]	C22H25O10SR				kegg	C12356;	;formula	C22H25O10SR
chebi:74303				O-heptanoylcarnitine		C14H27NO4	CCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	VDPCTFWULDLKHT-UHFFFAOYSA-N	3-(heptanoyloxy)-4-(trimethylammonio)butanoate	273.36850	InChI=1S/C14H27NO4/c1-5-6-7-8-9-14(18)19-12(10-13(16)17)11-15(2,3)4/h12H,5-11H2,1-4H3		chebi:33308	chebi:17387		hmdb	HMDB13238;	;formula	C14H27NO4
chebi:48026		chebi:7974		(2S)-dihydrotricetin		Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)c(O)c1	(2S)-5,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]-2,3-dihydrochromen-4-one	(2S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	USQXPEWRYWRRJD-LBPRGKRZSA-N	C15H12O7	Pentahydroxyflavanone	InChI=1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/t12-/m0/s1	Dihydrotricetin	304.25158		chebi:25882		kegg	C05911;	;formula	C15H12O7;	;beilstein	5608587;	;reaxys	5608587;	;knapsack	C00008342;	;metacyc	CPD-7214&redirect=T
chebi:125374				2-amino-3-(5-hydroxy-1-benzothiophen-3-yl)propanoic acid		CYQIJIXKWGWTKJ-UHFFFAOYSA-N	C11H11NO3S	InChI=1S/C11H11NO3S/c12-9(11(14)15)3-6-5-16-10-2-1-7(13)4-8(6)10/h1-2,4-5,9,13H,3,12H2,(H,14,15)	237.276	C1=CC2=C(C=C1O)C(=CS2)CC(C(=O)O)N		chebi:33704		lincs	LSM-36853;	;formula	C11H11NO3S
chebi:5124				Fluphenazine depot		CCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1	C32H44F3N3O2S	InChI=1S/C26H32F3N3O2S/c1-2-6-25(33)34-18-17-31-15-13-30(14-16-31)11-5-12-32-21-7-3-4-8-23(21)35-24-10-9-20(19-22(24)32)26(27,28)29/h3-4,7-10,19H,2,5-6,11-18H2,1H3	507.613	Fluphenazine depot	Fluphenazine decanoate	TVNNNXQCQPFFFB-UHFFFAOYSA-N	Prolixin decanoate		chebi:50477		cas	5002-47-1;	;kegg	D00793	C07956;	;formula	C32H44F3N3O2S
chebi:128656				4-[4-[(8S,9R,10R)-6-ethylsulfonyl-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		CCS(=O)(=O)N1CCCCN2[C@H](C1)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)N(C)C	C26H35N3O4S	InChI=1S/C26H35N3O4S/c1-4-34(32,33)28-15-5-6-16-29-23(17-28)25(24(29)18-30)21-11-7-19(8-12-21)20-9-13-22(14-10-20)26(31)27(2)3/h7-14,23-25,30H,4-6,15-18H2,1-3H3/t23-,24+,25-/m1/s1	XKMPVOSJABXCIB-DSNGMDLFSA-N	485.641				lincs	LSM-40210;	;formula	C26H35N3O4S
chebi:73021				Ac-D-His-Pro-NH2		InChI=1S/C13H19N5O3/c1-8(19)17-10(5-9-6-15-7-16-9)13(21)18-4-2-3-11(18)12(14)20/h6-7,10-11H,2-5H2,1H3,(H2,14,20)(H,15,16)(H,17,19)/t10-,11+/m1/s1	C13H19N5O3	N(alpha)-acetyl-D-histidyl-L-prolinamide	293.32170	SWBJFMHHQOBNAT-MNOVXSKESA-N	Ac-hP-NH2	N-ACETYL-D-HIS-L-PRO-NH2	CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(N)=O		chebi:46761		pdb	1MCN;	;pmid	8346191;	;formula	C13H19N5O3
chebi:58571				5-methylbarbituride		5-methyl-2,4,6-trioxohexahydropyrimidin-5-ide	UBBZMONZPQRPMD-UHFFFAOYSA-N	C[c-]1c(=O)[nH]c(=O)[nH]c1=O	InChI=1S/C5H5N2O3/c1-2-3(8)6-5(10)7-4(2)9/h1H3,(H2,6,7,8,9,10)/q-1	C5H5N2O3	141.10480				formula	C5H5N2O3
chebi:121857				2-(4-chlorophenoxy)-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]acetamide		383.829	PGVSYUVTYNTVPH-UHFFFAOYSA-N	InChI=1S/C20H18ClN3O3/c21-16-7-9-17(10-8-16)26-12-18(25)22-20-24-23-19(27-20)15-6-5-13-3-1-2-4-14(13)11-15/h5-11H,1-4,12H2,(H,22,24,25)	C1CCC2=C(C1)C=CC(=C2)C3=NN=C(O3)NC(=O)COC4=CC=C(C=C4)Cl	C20H18ClN3O3				lincs	LSM-33300;	;formula	C20H18ClN3O3
chebi:82342				5-Methylchrysene		Cc1cc2ccccc2c2ccc3ccccc3c12	C19H14	InChI=1S/C19H14/c1-13-12-15-7-3-4-8-16(15)18-11-10-14-6-2-5-9-17(14)19(13)18/h2-12H,1H3	GOHBXWHNJHENRX-UHFFFAOYSA-N	242.31450				cas	3697-24-3;	;kegg	C19259;	;formula	C19H14
chebi:27993		chebi:487	chebi:11142	chebi:18870		1,2-di-O-sinapoyl-beta-D-glucose		C28H32O14	KQDOTXAUJBODDM-STUNQXDBSA-N	sinapoyl 2-O-sinapoyl-beta-D-glucoside	InChI=1S/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3/b7-5+,8-6+/t20-,25-,26+,27-,28+/m1/s1	1-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-beta-D-glucopyranose	1,2-Bis-O-sinapoyl-beta-D-glucoside	COc1cc(\\C=C\\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)\\C=C\\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O	592.54528	1,2-bis-O-sinapoyl-beta-D-glucoside	1,2-bis-O-sinapoyl beta-D-glucoside				kegg	C04275;	;reaxys	6993672;	;formula	C28H32O14
chebi:48720		chebi:44028	chebi:184		argatroban		C23H36N6O5S	KXNPVXPOPUZYGB-MXSMSXNCSA-N	508.63538	(2R,4R)-4-methyl-1-(alpha-N-{[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonyl]-L-arginyl})piperidine-2-carboxylic acid	[H]OC(=O)[C@]1([H])N(C(=O)[C@@]([H])(N([H])S(=O)(=O)c2c([H])c([H])c([H])c3c2N([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C3([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(\\N([H])[H])=N\\[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C1([H])[H]	ARGATROBAN	Argatroban	InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15+,17+,18-/m1/s1	(2R,4R)-4-Methyl-1[Nalpha-[(3-methyl-1,2,3,4-tetrahydro-8-quinolinyl)sulfonyl]-L-arginyl)]-2-piperadinecarboxylic acid	(2R,4R)-4-methyl-1-(N~2~-{[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}-L-arginyl)piperidine-2-carboxylic acid		chebi:26148	chebi:35358	chebi:22440		pdbechem	MIT;	;kegg	C04931;	;formula	C23H36N6O5S	508.63538
chebi:75867				1-oleoyl-3-palmitoyl-sn-glycerol		(2S)-2-hydroxy-3-(palmitoyloxy)propyl (9Z)-octadec-9-enoate	InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17-/t35-/m0/s1	NBBXPULYBQASLG-OZKTZCCCSA-N	(2S)-2-hydroxy-3-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate	1-(9Z)-octadecenoyl-3-hexadecanoyl-sn-glycerol	C37H70O5	DG[18:1(omega-9)/0:0/16:0]	CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCC\\C=C/CCCCCCCC	594.94870		chebi:77272	chebi:75869		reaxys	10320016;	;formula	C37H70O5
chebi:133324				10,11-dihydro-leukotriene B4(1-)		NKUPFHTVILUPKF-GWURPDJQSA-M	C([C@H](CC/C=C/C=C\\[C@H](CCCC([O-])=O)O)O)/C=C\\CCCCC	C20H33O4	(5R,12R)-dihydroxy-(6Z,8E,14Z)-icosatrienoate(1-)	InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-9,11,15,18-19,21-22H,2-5,10,12-14,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,15-11-/t18-,19-/m1/s1	337.474	10,11-dihydro-leukotriene B4		chebi:62937		formula	C20H33O4
chebi:3044				benzphetamine		benzfetaminum	d-N-methyl-N-benzyl-beta-phenylisopropylamine	(+)-benzphetamine	InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1	C17H21N	benzaphetamine	(+)-N,alpha-dimethyl-N-(phenylmethyl)-benzeneethanamine	(+)-N-benzyl-N,alpha-dimethylphenethylamine	benzfetamine	N-methyl-1-phenyl-N-(phenylmethyl)propan-2-amine	239.35530	Benzphetamine	(S)-(+)-benzphetamine	C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1	benzylamphetamine	(alphaS)-N,alpha-dimethylphenethylamine	(S)-benzphetamine	(2S)-N-benzyl-N-methyl-1-phenylpropan-2-amine	YXKTVDFXDRQTKV-HNNXBMFYSA-N	Benzfetamine	benzfetamina	(S)-(+)-N-benzyl-N,alpha-dimethylphenethylamine		chebi:32876		beilstein	3203999;	;kegg	D07514	C07538;	;formula	C17H21N;	;drugbank	DB00865;	;cas	156-08-1;	;patent	US2789138
chebi:3708				Cinmethylin		C18H26O2	274.399	QMTNOLKHSWIQBE-FGTMMUONSA-N	CC(C)[C@]12CC[C@](C)(O1)[C@@H](C2)OCc1ccccc1C	Cinmethylin	InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16-,17+,18-/m1/s1				cas	87818-31-3;	;kegg	C10903;	;formula	C18H26O2
chebi:84590				mitomycin B(1-)		XZHLAASMHPDMBP-LREIXMIKSA-N	(1aS,8aR,8bS)-8-[(carbamoyloxy)methyl]-8a-hydroxy-6-methoxy-1,5-dimethyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-ide	C16H18N3O6	InChI=1S/C16H18N3O6/c1-6-11(20)10-9(12(21)13(6)24-3)7(5-25-15(17)22)16(23)14-8(18(14)2)4-19(10)16/h8,14,23H,4-5H2,1-3H3,(H2,17,22)/q-1/t8-,14-,16+,18?/m0/s1	348.33120	COC1=C(C)C(=O)C2=C([C-](COC(N)=O)[C@@]3(O)[C@@H]4[C@H](CN23)N4C)C1=O	mitomycin B				pmid	17461583	21538548;	;formula	C16H18N3O6;	;metacyc	CPD-17521
chebi:4314				Damsin		C15H20O3	C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]2(C)[C@H]1CCC2=O	HPJYKMSFRBJOSW-JHSUYXJUSA-N	Damsin	InChI=1S/C15H20O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1	248.318		chebi:37667		cas	1216-42-8;	;kegg	C09386;	;knapsack	C00003244;	;formula	C15H20O3
chebi:105432				4-[[[(2-methoxy-1-oxoethyl)hydrazo]-sulfanylidenemethyl]amino]benzoic acid ethyl ester		311.358	CCOC(=O)C1=CC=C(C=C1)NC(=S)NNC(=O)COC	C13H17N3O4S	SPIWIONSMQIGRJ-UHFFFAOYSA-N	InChI=1S/C13H17N3O4S/c1-3-20-12(18)9-4-6-10(7-5-9)14-13(21)16-15-11(17)8-19-2/h4-7H,3,8H2,1-2H3,(H,15,17)(H2,14,16,21)		chebi:36054		lincs	LSM-16795;	;formula	C13H17N3O4S
chebi:122629				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		BVSUEIBBWDYHCK-DCGLDWPTSA-N	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C	399.507	C18H29N3O5S	InChI=1S/C18H29N3O5S/c1-12-9-19-13(2)11-26-16-7-6-14(20-27(5,23)24)8-15(16)18(22)21(3)10-17(12)25-4/h6-8,12-13,17,19-20H,9-11H2,1-5H3/t12-,13-,17-/m0/s1		chebi:24995		lincs	LSM-34072;	;formula	C18H29N3O5S
chebi:73670				cysteine tryptophylquinone		XSFUAHVXCRYKEI-BQBZGAKWSA-N	N[C@@H](CSC1=CC(=O)C(=O)c2[nH]cc(C[C@H](N)C(O)=O)c12)C(O)=O	C14H15N3O6S	353.35000	CTQ	S-{3-[(2S)-2-amino-2-carboxyethyl]-6,7-dioxo-6,7-dihydro-1H-indol-4-yl}-L-cysteine	InChI=1S/C14H15N3O6S/c15-6(13(20)21)1-5-3-17-11-10(5)9(2-8(18)12(11)19)24-4-7(16)14(22)23/h2-3,6-7,17H,1,4,15-16H2,(H,20,21)(H,22,23)/t6-,7-/m0/s1		chebi:27532	chebi:25622		pmid	11717396	12974623	12427036;	;formula	C14H15N3O6S;	;metacyc	CPD-12470
chebi:119409				LSM-30858		521.649	VNUWVQZUCWANNH-YPCDYVTLSA-N	C30H39N3O5	InChI=1S/C30H39N3O5/c1-19(2)38-30(36)31(5)16-26-20(3)15-33(21(4)17-34)29(35)28-27(23-12-8-7-11-22(23)18-37-26)24-13-9-10-14-25(24)32(28)6/h7-14,19-21,26,34H,15-18H2,1-6H3/t20-,21-,26+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC(C)C)C4=CC=CC=C4N2C)[C@H](C)CO		chebi:46867		lincs	LSM-30858;	;formula	C30H39N3O5
chebi:96965				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C24H34F3N5O3/c1-17-12-31(18(2)15-33)23(34)9-6-10-32-20(11-28-29-32)16-35-22(17)14-30(3)13-19-7-4-5-8-21(19)24(25,26)27/h4-5,7-8,11,17-18,22,33H,6,9-10,12-16H2,1-3H3/t17-,18+,22+/m0/s1	C24H34F3N5O3	497.555	QZCZRKJJOTUXQW-NJNPRVFISA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)[C@H](C)CO		chebi:24995		lincs	LSM-8344;	;formula	C24H34F3N5O3
chebi:128102				1-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		InChI=1S/C34H50N4O6/c1-23-19-38(24(2)22-39)33(40)30-18-28(36-34(41)35-27-11-14-29(42-5)15-12-27)13-16-31(30)44-25(3)8-6-7-17-43-32(23)21-37(4)20-26-9-10-26/h11-16,18,23-26,32,39H,6-10,17,19-22H2,1-5H3,(H2,35,36,41)/t23-,24-,25-,32+/m1/s1	610.785	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)CC4CC4	NRXGVPPIKRTMIX-XIZCIETRSA-N	C34H50N4O6		chebi:24995		lincs	LSM-39658;	;formula	C34H50N4O6
chebi:98316				methyl 2-[(2S,4aR,12aR)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate		InChI=1S/C23H25FN2O7S/c1-26-19-9-6-16(12-22(27)31-2)33-21(19)13-32-20-10-5-15(11-18(20)23(26)28)25-34(29,30)17-7-3-14(24)4-8-17/h3-5,7-8,10-11,16,19,21,25H,6,9,12-13H2,1-2H3/t16-,19+,21-/m0/s1	QOIMCQVGUSYUFV-SCWSEQNSSA-N	C23H25FN2O7S	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CC(=O)OC	492.519		chebi:35358		lincs	LSM-9695;	;formula	C23H25FN2O7S
chebi:30196				hexaaquaaluminium(3+)		YPUVTLQZHBUGSK-UHFFFAOYSA-N	135.07322	[H][O]([H])[Al+3]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]	H12AlO6	hexaaquaaluminium(3+)	InChI=1S/Al.6H2O/h;6*1H2/q+3;;;;;;	[Al(OH2)6](3+)				gmelin	26562;	;formula	H12AlO6;	;molbase	486
chebi:5790				hydromorphone		Hydromorphone	285.33770	Hydromorfona	WVLOADHCBXTIJK-YNHQPCIGSA-N	7,8-Dihydromorphinone	4,5alpha-Epoxy-3-hydroxy-17-methyl-6-morphinanone	Dihydromorfinon	(-)-(5R)-4,5-Epoxy-3-hydroxy-9alpha-methylmorphinan-6-one	InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1	Idromorfone	4,5-Epoxy-3-hydroxy-17-methylmorphinan-6-one	Dimorphone	3-hydroxy-17-methyl-4,5alpha-epoxymorphinan-6-one	Dihydromorphinone	hydromorphone	hydromorphonum	C17H19NO3	6-Deoxy-7,8-dihydro-6-oxomorphine	hidromorfona	[H][C@]12CCC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45				wikipedia	Dihydromorphinone;	;cas	466-99-9;	;kegg	D08047	C07042;	;formula	C17H19NO3;	;drugbank	DB00327;	;beilstein	42553;	;patent	US2628962	US2649454	US2654756;	;pmid	19227610	12799972	18789923	11305075	15907647	3211162
chebi:93533				N-[3-[[2-(4-chlorophenyl)-1-oxoethyl]amino]phenyl]butanamide		InChI=1S/C18H19ClN2O2/c1-2-4-17(22)20-15-5-3-6-16(12-15)21-18(23)11-13-7-9-14(19)10-8-13/h3,5-10,12H,2,4,11H2,1H3,(H,20,22)(H,21,23)	LXGKWTPKXYUJPE-UHFFFAOYSA-N	330.809	C18H19ClN2O2	CCCC(=O)NC1=CC=CC(=C1)NC(=O)CC2=CC=C(C=C2)Cl		chebi:22160		lincs	LSM-3961;	;formula	C18H19ClN2O2
chebi:69998				combretanone D		(23R)-7beta,23-dihydroxy-9beta,19-cyclolanost-24-en-3-one	456.70030	C30H48O3	C[C@H](C[C@@H](O)C=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C	InChI=1S/C30H48O3/c1-18(2)14-20(31)15-19(3)21-8-10-28(7)25-22(32)16-23-26(4,5)24(33)9-11-29(23)17-30(25,29)13-12-27(21,28)6/h14,19-23,25,31-32H,8-13,15-17H2,1-7H3/t19-,20+,21-,22+,23+,25+,27-,28+,29-,30+/m1/s1	QDIQNEFJFYZXIU-VOEAOCOZSA-N		chebi:36130		reaxys	21312858;	;formula	C30H48O3;	;pmid	21265555
chebi:99122				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		465.423	InChI=1S/C22H22F3N3O5/c23-22(24,25)11-27-19(30)8-14-7-16-15-6-13(28-21(31)12-2-1-5-26-9-12)3-4-17(15)33-20(16)18(10-29)32-14/h1-6,9,14,16,18,20,29H,7-8,10-11H2,(H,27,30)(H,28,31)/t14-,16+,18-,20-/m0/s1	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC(F)(F)F	ILIPRRONQGJVHL-HUOQQOJOSA-N	C22H22F3N3O5				lincs	LSM-10501;	;formula	C22H22F3N3O5
chebi:133661				hyocholate		C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)[H])C	gamma-muricholate	InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1	407.564	hyocholic acid	3alpha,6alpha,7alpha-trihydroxy-5beta-cholan-24-oate	(3alpha,5beta,6alpha,7alpha)-3,6,7-trihydroxycholan-24-oate	DKPMWHFRUGMUKF-KWXDGCAGSA-M	alpha-hyocholate	C24H39O5		chebi:36235		formula	C24H39O5
chebi:37650				ribonucleoside 2'-monophosphate		ribonucleoside 2'-monophosphates		chebi:26558	chebi:53010		formula	
chebi:131967				(4S,5R)-4,5,6-trihydroxy-2-iminohexanoic acid		InChI=1S/C6H11NO5/c7-3(6(11)12)1-4(9)5(10)2-8/h4-5,7-10H,1-2H2,(H,11,12)/t4-,5+/m0/s1	(4S,5R)-4,5,6-trihydroxy-2-iminohexanoic acid	LHJBIZHHMPOXFL-CRCLSJGQSA-N	177.155	C(=O)(C(=N)C[C@H](O)[C@H](O)CO)O	C6H11NO5		chebi:33272	chebi:63442		metacyc	CPD-16810;	;formula	C6H11NO5
chebi:69521				1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside		C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]2Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(O)c2C)[C@H](O)[C@H](O)[C@H]1O	4,7-dihydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl 6-O-acetyl-2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	InChI=1S/C29H32O15/c1-9-16(7-15-18(19(9)32)22(35)13-5-4-12(31)6-14(13)21(15)34)42-29-27(25(38)23(36)17(43-29)8-40-11(3)30)44-28-26(39)24(37)20(33)10(2)41-28/h4-7,10,17,20,23-29,31-33,36-39H,8H2,1-3H3/t10-,17+,20-,23+,24+,25-,26+,27+,28-,29+/m0/s1	620.55540	C29H32O15	MYMGMMVFIFXMSB-TUABHHCTSA-N		chebi:47622	chebi:37484		reaxys	5694983;	;formula	C29H32O15;	;pmid	21973054
chebi:78695				cantharidic acid		C10H14O5	InChI=1S/C10H14O5/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6+,9+,10-	C[C@@]1([C@@H]2CC[C@@H](O2)[C@@]1(C)C(O)=O)C(O)=O	(1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid	NMTNUQBORQILRK-XCVPVQRUSA-N	214.21520		chebi:35692		wikipedia	Cantharidic_acid;	;formula	C10H14O5;	;cas	28874-45-5;	;patent	WO2011056222;	;reaxys	17311;	;pmid	10403630	2955551	22337773	10900240	22210093
chebi:132308				[4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-D-Galp-(1->3)]-beta-L-Rhap-(1->4)-beta-D-Glcp-(1->]n		[4)[Gal(beta1-4)GlcNAc(beta1-3)]Gal(beta1-4)[Gal(alpha1-3)]Rha(beta1-4)Glc(beta1-]n	(C38H63NO29)n.H2O	[4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-D-Galp-(1->3)]-beta-L-Rhap-(1->4)-beta-D-Glcp-(1->]n	desialylated S. suis serotype 2 capsular polysaccharide	[4)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)]-beta-D-Gal-(1->4)-[alpha-D-Gal-(1->3)]-beta-L-Rha-(1->4)-beta-D-Glc-(1->]n	0.0	desialylated Streptococcus suis serotype 2 capsular polysaccharide	[4)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-[alpha-D-galactosyl-(1->3)]-beta-L-rhamnosyl-(1->4)-beta-D-glucosyl-(1->]n				pmid	26912653	20555393;	;formula	(C38H63NO29)n.H2O
chebi:53626				ethylenediamine dihydrochloride		OHHBFEVZJLBKEH-UHFFFAOYSA-N	Dimethylenediamine dihydrochloride	Ethylenediammonium dichloride	InChI=1S/C2H8N2.2ClH/c3-1-2-4;;/h1-4H2;2*1H	133.02000	C2H10Cl2N2	Cl[H].Cl[H].NCCN	Ethylenediammonium chloride	ethane-1,2-diamine dihydrochloride	1,2-Diaminoethane dihydrochloride				cas	333-18-6;	;beilstein	3665235;	;pmid	18837732	21065163	20998287	7036805	7067440	20998288	20998286;	;formula	C2H10Cl2N2
chebi:93201				4-methyl-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylic acid ethyl ester		C18H20N2O3	CCOC(=O)C1=NC=C2C(=C1C)C3=C(N2)C=CC=C3OC(C)C	312.364	VMDUABMKBUKKPG-UHFFFAOYSA-N	InChI=1S/C18H20N2O3/c1-5-22-18(21)17-11(4)15-13(9-19-17)20-12-7-6-8-14(16(12)15)23-10(2)3/h6-10,20H,5H2,1-4H3				lincs	LSM-3530;	;formula	C18H20N2O3
chebi:6054				Isosafrole		162.186	Isosafrole	VHVOLFRBFDOUSH-NSCUHMNNSA-N	InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+	C\\C=C\\c1ccc2OCOc2c1	C10H10O2				cas	120-58-1;	;kegg	C10472;	;knapsack	C00002753;	;formula	C10H10O2
chebi:40004				ADP-(3-O-acetyl-D-lyxose)		(2S,3S,4R,5S)-2-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-4,5-DIHYDROXYTETRAHYDROFURAN-3-YL ACETATE	InChI=1S/C17H25N5O15P2/c1-6(23)34-13-8(36-17(27)12(13)26)3-33-39(30,31)37-38(28,29)32-2-7-10(24)11(25)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8+,10-,11-,12-,13-,16-,17+/m1/s1	C17H25N5O15P2	601.35262	HNHCIVXQBMBKPQ-ARMUENPQSA-N	[H]O[C@@]1([H])O[C@@]([H])(C([H])([H])O[P@](=O)(O[H])O[P@@](=O)(O[H])OC([H])([H])[C@@]2([H])O[C@@]([H])(n3c([H])nc4c(nc([H])nc34)N([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])O[H]	(2S,3S,4R,5S)-2-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-4,5-dihydroxytetrahydrofuran-3-yl acetate (non-preferred name)				pdbechem	3OD;	;formula	C17H25N5O15P2
chebi:104779				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		FHYFYPZRCDKSKV-QTLXSIBASA-N	InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27+,33-/m0/s1	608.813	C35H52N4O5	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-16142;	;formula	C35H52N4O5
chebi:8869				Risedronic acid		OC(Cc1cccnc1)(P(O)(O)=O)P(O)(O)=O	283.113	IIDJRNMFWXDHID-UHFFFAOYSA-N	C7H11NO7P2	Risedronic acid	Risedronate	InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)				cas	105462-24-6;	;pdbechem	RIS;	;kegg	D08484	C08233;	;formula	C7H11NO7P2
chebi:113490				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)8-5-9-31-13-21(28-29-31)16-35-22(17)14-30(3)12-19-6-4-7-20(10-19)24(25,26)27/h4,6-7,10,13,17-18,22,33H,5,8-9,11-12,14-16H2,1-3H3/t17-,18-,22+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)N=N2)[C@H](C)CO	C24H34F3N5O3	497.555	KWAFQNIHTBJTFB-HMFYCAOWSA-N		chebi:24995		lincs	LSM-24897;	;formula	C24H34F3N5O3
chebi:131197				2-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxolane		2-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxolane	SOFPQQBEKFKYNC-UHFFFAOYSA-N	O1C(OCC1)OCCOCCOC	C8H16O5	InChI=1S/C8H16O5/c1-9-2-3-10-4-5-11-8-12-6-7-13-8/h8H,2-7H2,1H3	192.210		chebi:46786	chebi:71989		reaxys	4963974;	;formula	C8H16O5
chebi:96372				LSM-7751		KGPKEHLIXQTDQP-JTDSTZFVSA-N	InChI=1S/C22H31N5O5S/c1-6-7-17-8-18-21(23-9-17)32-19(15(2)10-27(22(18)29)16(3)13-28)11-26(5)33(30,31)20-12-25(4)14-24-20/h6-9,12,14-16,19,28H,10-11,13H2,1-5H3/t15-,16+,19-/m1/s1	C22H31N5O5S	477.579	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)S(=O)(=O)C3=CN(C=N3)C)C)[C@@H](C)CO		chebi:35618		lincs	LSM-7751;	;formula	C22H31N5O5S
chebi:116132				2-[5-amino-1-(2-methoxyphenyl)-3-oxo-2H-pyrrol-4-yl]-1H-quinazolin-4-one		COC1=CC=CC=C1N2CC(=O)C(=C2N)C3=NC(=O)C4=CC=CC=C4N3	NJALYGUGCOGFLT-UHFFFAOYSA-N	InChI=1S/C19H16N4O3/c1-26-15-9-5-4-8-13(15)23-10-14(24)16(17(23)20)18-21-12-7-3-2-6-11(12)19(25)22-18/h2-9H,10,20H2,1H3,(H,21,22,25)	C19H16N4O3	348.356		chebi:23763		lincs	LSM-27588;	;formula	C19H16N4O3
chebi:40751		chebi:30615	chebi:40743		(S)-adrenaline		4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol	(S)-adrenaline	(+)-3,4-dihydroxy-alpha-((methylamino)methyl)benzyl alcohol	UCTWMZQNUQWSLP-SECBINFHSA-N	CNC[C@@H](O)c1ccc(O)c(O)c1	d-epinephrine	d-adrenaline	(S)-(+)-adrenaline	C9H13NO3	183.20446	InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1	(+)-adrenaline	(S)-4-(1-hydroxy-2-(methylamino)ethyl)pyrocatechol		chebi:33568		beilstein	2938799;	;cas	150-05-0;	;pdbechem	ALE;	;reaxys	2938799;	;formula	183.20446	C9H13NO3
chebi:116183				N-(4-cyano-2-methyl-3-pyrazolyl)-5-(4-methylphenyl)-3-isoxazolecarboxamide		CC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NC3=C(C=NN3C)C#N	InChI=1S/C16H13N5O2/c1-10-3-5-11(6-4-10)14-7-13(20-23-14)16(22)19-15-12(8-17)9-18-21(15)2/h3-7,9H,1-2H3,(H,19,22)	C16H13N5O2	FDDYPOTWBCFJKR-UHFFFAOYSA-N	307.307				lincs	LSM-27639;	;formula	C16H13N5O2
chebi:6436				Levcromakalim		286.326	CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N1CCCC1=O)C#N	(-)-Cromakalim	InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/m1/s1	C16H18N2O3	Levcromakalim	TVZCRIROJQEVOT-CABCVRRESA-N				cas	94535-50-9;	;lincs	LSM-2535;	;kegg	D02385	C11697;	;formula	C16H18N2O3
chebi:102617				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C	488.645	InChI=1S/C25H36N4O4S/c1-6-7-23(30)27-19-8-9-21-20(12-19)25(31)28(4)14-22(32-5)17(2)13-29(18(3)16-33-21)15-24-26-10-11-34-24/h8-12,17-18,22H,6-7,13-16H2,1-5H3,(H,27,30)/t17-,18-,22+/m1/s1	LLNFNSHBDLACGS-HMFYCAOWSA-N	C25H36N4O4S		chebi:24995		lincs	LSM-13964;	;formula	C25H36N4O4S
chebi:59044				N(6)-(3,5-dioxo-1,2-diphenylpyrazolidin-4-ylacetyl)-6-aminohexylammonium chloride		C23H29ClN4O3	[Cl-].[NH3+]CCCCCCNC(=O)CC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1	JAVYOBVULWDEPJ-UHFFFAOYSA-N	444.95400	Butaz-NH3(+)Cl(-)	6-[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)acetamido]hexan-1-aminium chloride	InChI=1S/C23H28N4O3.ClH/c24-15-9-1-2-10-16-25-21(28)17-20-22(29)26(18-11-5-3-6-12-18)27(23(20)30)19-13-7-4-8-14-19;/h3-8,11-14,20H,1-2,9-10,15-17,24H2,(H,25,28);1H				pmid	3425858;	;formula	C23H29ClN4O3
chebi:32247				Tolycaine hydrochloride		Tolycaine hydrochloride	C15H22N2O3.HCl				cas	7210-92-6;	;kegg	D01878;	;formula	C15H22N2O3.HCl
chebi:22908				borate		[BO3](3-)	(BO3)3-	InChI=1S/BO3/c2-1(3)4/q-3	BO3	trioxoborate(III) anion	[O-]B([O-])[O-]	trioxidoborate(3-)	BO3(3-)	BTBUEUYNUDRHOZ-UHFFFAOYSA-N	58.80920	trioxoborate(3-) ion	borate ion	borate				gmelin	164057;	;formula	BO3
chebi:109788				N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide		C16H17F3N2O5	374.312	C1CN(CCC12OCCO2)C(=O)NC3(OC4=CC=CC=C4O3)C(F)(F)F	InChI=1S/C16H17F3N2O5/c17-15(18,19)16(25-11-3-1-2-4-12(11)26-16)20-13(22)21-7-5-14(6-8-21)23-9-10-24-14/h1-4H,5-10H2,(H,20,22)	HRACSWZKJNFLFC-UHFFFAOYSA-N				lincs	LSM-21216;	;formula	C16H17F3N2O5
chebi:115784				2-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C20H31N3O5/c1-13-9-21-14(2)11-28-17-8-15(22-19(24)12-26-4)6-7-16(17)20(25)23(3)10-18(13)27-5/h6-8,13-14,18,21H,9-12H2,1-5H3,(H,22,24)/t13-,14+,18-/m0/s1	393.478	C20H31N3O5	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C	IZVZICFLHPWRDR-IYOUNJFTSA-N		chebi:24995		lincs	LSM-27241;	;formula	C20H31N3O5
chebi:65698				curtisian C		CC(O)CC(=O)Oc1c(OC(=O)CC(C)OC(C)=O)c(-c2ccc(O)cc2)c(OC(C)=O)c(OC(=O)CC(C)OC(C)=O)c1-c1ccc(O)cc1	3'-(acetyloxy)-4,4''-dihydroxy-6'-[(3-hydroxybutanoyl)oxy]-1,1':4',1''-terphenyl-2',5'-diyl bis[3-(acetyloxy)butanoate]	InChI=1S/C36H38O15/c1-18(37)15-28(43)49-36-32(25-9-13-27(42)14-10-25)34(50-29(44)16-19(2)46-21(4)38)33(48-23(6)40)31(24-7-11-26(41)12-8-24)35(36)51-30(45)17-20(3)47-22(5)39/h7-14,18-20,37,41-42H,15-17H2,1-6H3	710.67790	C36H38O15	OOCWZGJDLBNMPT-UHFFFAOYSA-N		chebi:47622		pmid	10805570;	;formula	C36H38O15;	;reaxys	8603643
chebi:57945				NADH(2-)		NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	663.42510	InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-2/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	NADH	BOPGDPNILDQYTO-NNYOXOHSSA-L	adenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] diphosphate}	C21H27N7O14P2	NADH dianion				beilstein	3869564;	;formula	C21H27N7O14P2
chebi:29845				arsinite		[H][As]([H])[O-]	dihydridooxidoarsenate(1-)	H2AsO	InChI=1S/AsH2O/c1-2/h1H2/q-1	92.93688	AsH2O(-)	DNYIGSRRUOMGQG-UHFFFAOYSA-N	[AsH2O](-)	arsinite				formula	H2AsO
chebi:105720				N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide		C1CN(CC2=CC=CC=C21)C(=O)NC3=CC=C(C=C3)F	PTKRIJQZPBQGGV-UHFFFAOYSA-N	C16H15FN2O	270.302	InChI=1S/C16H15FN2O/c17-14-5-7-15(8-6-14)18-16(20)19-10-9-12-3-1-2-4-13(12)11-19/h1-8H,9-11H2,(H,18,20)				lincs	LSM-17082;	;formula	C16H15FN2O
chebi:28182		chebi:24778	chebi:5876		imidazole-4-methanol		98.10332	1H-Imidazole-4-methanol	C4H6N2O	OCc1c[nH]cn1	QDYTUZCWBJRHKK-UHFFFAOYSA-N	1H-imidazol-4-ylmethanol	4-(Hydroxymethyl)imidazole	InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)	Imidazole-4-methanol		chebi:15734		cas	822-55-9;	;kegg	C05562;	;reaxys	1852;	;formula	C4H6N2O;	;pmid	24046699
chebi:5266				Galipine		Galipine	JOJJOVBSZOUHPU-UHFFFAOYSA-N	323.386	COc1ccc(CCc2cnc3ccccc3c2OC)cc1OC	InChI=1S/C20H21NO3/c1-22-18-11-9-14(12-19(18)23-2)8-10-15-13-21-17-7-5-4-6-16(17)20(15)24-3/h4-7,9,11-13H,8,10H2,1-3H3	C20H21NO3				cas	525-68-8;	;kegg	C10683;	;knapsack	C00002164;	;formula	C20H21NO3
chebi:31228				apomorphine hydrochloride		Apmorphine hydrochloride hemihydrate	CXWQXGNFZLHLHQ-DPFCLETOSA-N	6abeta-Aporphine-10,11-diol hydrochloride hemihydrate	Apomorphin hydrochlorid wasser (2/1)	[H+].[H+].O.[Cl-].[Cl-].[H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23.[H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23	InChI=1S/2C17H17NO2.2ClH.H2O/c2*1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;;;/h2*2-6,13,19-20H,7-9H2,1H3;2*1H;1H2/t2*13-;;;/m11.../s1	(6aR)-5,6,6a,7-Tetrahydro-6-methyl-4H-dibenzo(de,g)chinolin-10,11-diol hydrochlorid	(C17H17NO2)2.2HCl.H2O	625.58140	bis(6abeta-aporphine-10,11-diol) dihydrochloride hydrate	C34H38Cl2N2O5	Apomorphine HCl				cas	41372-20-7;	;drugbank	DB00714;	;kegg	D02004;	;formula	(C17H17NO2)2.2HCl.H2O	C34H38Cl2N2O5
chebi:126251				1-[(3aR,4R,9bR)-8-(1-cyclohexenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone		402.530	UEVFQSKQKQDEAK-LJGDZFJRSA-N	C26H30N2O2	C1CCC(=CC1)C2=CC3=C(C=C2)N[C@H]([C@@H]4[C@H]3N(CC4)C(=O)CC5=CC=CC=C5)CO	InChI=1S/C26H30N2O2/c29-17-24-21-13-14-28(25(30)15-18-7-3-1-4-8-18)26(21)22-16-20(11-12-23(22)27-24)19-9-5-2-6-10-19/h1,3-4,7-9,11-12,16,21,24,26-27,29H,2,5-6,10,13-15,17H2/t21-,24+,26-/m1/s1				lincs	LSM-37817;	;formula	C26H30N2O2
chebi:123513				1-(4-chlorophenyl)-3-[(2S,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		C1CCC(C1)(C2=CN(N=N2)CC[C@H]3CC[C@H]([C@H](O3)CO)NC(=O)NC4=CC=C(C=C4)Cl)O	C22H30ClN5O4	CRKZLQDDCDYEJL-GUDVDZBRSA-N	InChI=1S/C22H30ClN5O4/c23-15-3-5-16(6-4-15)24-21(30)25-18-8-7-17(32-19(18)14-29)9-12-28-13-20(26-27-28)22(31)10-1-2-11-22/h3-6,13,17-19,29,31H,1-2,7-12,14H2,(H2,24,25,30)/t17-,18-,19-/m1/s1	463.958				lincs	LSM-34955;	;formula	C22H30ClN5O4
chebi:129905				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		SUHQAMSFJCSMJM-QSAFDGGLSA-N	C30H36F3N5O5	InChI=1S/C30H36F3N5O5/c1-17-13-38(18(2)16-39)28(40)24-12-23(34-29(41)35-27-19(3)36-43-20(27)4)10-11-25(24)42-26(17)15-37(5)14-21-6-8-22(9-7-21)30(31,32)33/h6-12,17-18,26,39H,13-16H2,1-5H3,(H2,34,35,41)/t17-,18-,26+/m0/s1	603.634	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-41456;	;formula	C30H36F3N5O5
chebi:17711		chebi:7604	chebi:25570	chebi:14662		nocardicin A		500.45810	C23H24N4O9	CTNZOGJNVIFEBA-UPSUJEDGSA-N	Nocardicin A	InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18-/t16-,17+,19-/m1/s1	O-{4-[(1Z)-2-{(3S)-1-[(R)-carboxy(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-ylamino}-N-hydroxy-2-oxoethanimidoyl]phenyl}-D-homoserine	N[C@H](CCOc1ccc(cc1)C(=N\\O)\\C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)C(O)=O		chebi:35692	chebi:16733	chebi:25572		cas	39391-39-4;	;kegg	C01941;	;knapsack	C00018088;	;formula	C23H24N4O9
chebi:111030				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		576.750	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	InChI=1S/C29H44N4O6S/c1-21-17-33(22(2)20-34)29(35)26-16-25(31-40(5,36)37)9-10-27(26)39-23(3)8-6-7-15-38-28(21)19-32(4)18-24-11-13-30-14-12-24/h9-14,16,21-23,28,31,34H,6-8,15,17-20H2,1-5H3/t21-,22-,23-,28-/m1/s1	GAZXHMFIMHCKKU-TZTMDHJLSA-N	C29H44N4O6S		chebi:24995		lincs	LSM-22473;	;formula	C29H44N4O6S
chebi:81093				kurarinol		InChI=1S/C26H32O7/c1-14(2)15(8-9-26(3,4)31)10-18-20(29)12-23(32-5)24-21(30)13-22(33-25(18)24)17-7-6-16(27)11-19(17)28/h6-7,11-12,15,22,27-29,31H,1,8-10,13H2,2-5H3/t15-,22+/m1/s1	C26H32O7	COc1cc(O)c(C[C@@H](CCC(C)(C)O)C(C)=C)c2O[C@@H](CC(=O)c12)c1ccc(O)cc1O	XMUPAAIHKAIUSU-QRQCRPRQSA-N	(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hexyl]-5-methoxy-2,3-dihydro-4H-1-benzopyran-4-one	456.52810		chebi:38738	chebi:38739		kegg	C17444;	;formula	C26H32O7;	;cas	855746-98-4;	;pmid	18451517	17951038	24997323;	;knapsack	C00019183;	;reaxys	19204008
chebi:91933				LSM-1873		C29H21N3O2	QUVMAECBIAMORA-UHFFFAOYSA-N	C1=CC=C(C=C1)CC(=O)NC2=C3C(C4=C(C=CC5=CC=CC=C54)OC3=NC=N2)C6=CC=CC=C6	InChI=1S/C29H21N3O2/c33-24(17-19-9-3-1-4-10-19)32-28-27-25(21-12-5-2-6-13-21)26-22-14-8-7-11-20(22)15-16-23(26)34-29(27)31-18-30-28/h1-16,18,25H,17H2,(H,30,31,32,33)	443.497				lincs	LSM-1873;	;formula	C29H21N3O2
chebi:94288				(2S)-2-amino-4-(butylsulfonimidoyl)butanoic acid		KJQFBVYMGADDTQ-CVSPRKDYSA-N	222.307	CCCCS(=N)(=O)CC[C@@H](C(=O)O)N	InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-,14?/m0/s1	C8H18N2O3S		chebi:15705		lincs	LSM-4915;	;formula	C8H18N2O3S
chebi:64851				L-threonyl-AMP		L-threonyl adenylate	5'-adenylic acid L-threonine anhydride	5'-O-[{[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy}(hydroxy)phosphoryl]adenosine	5'-O-[(L-threonyloxy)(hydroxy)phosphoryl]adenosine	C[C@@H](O)[C@H](N)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	C14H21N6O9P	448.32510	threonyl adenylate	InChI=1S/C14H21N6O9P/c1-5(21)7(15)14(24)29-30(25,26)27-2-6-9(22)10(23)13(28-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-7,9-10,13,21-23H,2,15H2,1H3,(H,25,26)(H2,16,17,18)/t5-,6-,7+,9-,10-,13-/m1/s1	YYBNSQASHCKPHX-DWVDDHQFSA-N		chebi:37021		pmid	182209	4301684	5871819;	;metacyc	CPD-9994;	;formula	C14H21N6O9P;	;reaxys	68657
chebi:105671				2-[(4-cyanophenyl)methylthio]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide		WHTITULTEDXNBO-UHFFFAOYSA-N	451.521	InChI=1S/C22H17N3O4S2/c1-28-20-5-3-2-4-18(20)25-31(26,27)17-10-11-21-19(12-17)24-22(29-21)30-14-16-8-6-15(13-23)7-9-16/h2-12,25H,14H2,1H3	COC1=CC=CC=C1NS(=O)(=O)C2=CC3=C(C=C2)OC(=N3)SCC4=CC=C(C=C4)C#N	C22H17N3O4S2		chebi:35358		lincs	LSM-17034;	;formula	C22H17N3O4S2
chebi:57745				4-hydroxy-1-pyrroline-2-carboxylate		OC1CN=C(C1)C([O-])=O	InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/p-1	128.10600	AOMLMYXPXUTBQH-UHFFFAOYSA-M	4-hydroxy-1-pyrroline-2-carboxylate	3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylate	C5H6NO3		chebi:36059		formula	C5H6NO3
chebi:6485				Liotrix		C15H11I3NO4.C15H10I4NO4.2Na	Liotrix				cas	8065-29-0;	;kegg	D00361;	;formula	C15H11I3NO4.C15H10I4NO4.2Na
chebi:6614				MC-5127		C15H11Cl2NO5	356.158	CCOC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O	KIDNVGVZYUJAHZ-UHFFFAOYSA-N	MC-5127	InChI=1S/C15H11Cl2NO5/c1-2-22-15(19)11-8-10(4-5-13(11)18(20)21)23-14-6-3-9(16)7-12(14)17/h3-8H,2H2,1H3		chebi:25553		kegg	C11068;	;formula	C15H11Cl2NO5
chebi:9439		chebi:46046		tentoxin		414.49816	TENTOXIN	Tentoxin	C22H30N4O4	InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12+/t15-,17-/m0/s1	SIIRBDOFKDACOK-YQMBXKBSSA-N	[H]N1C(=O)\\C(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(\\[H])c1c([H])c([H])c([H])c([H])c1[H]		chebi:24995		cas	28540-82-1;	;pdbechem	TTX;	;kegg	C08441;	;knapsack	C00001521;	;formula	414.49816	C22H30N4O4
chebi:130059				(4R,7S)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		OTOSFVLZXKFSNV-IUODEOHRSA-N	C16H20N4O2	300.356	C[C@@H]1CCN2C=C(COC[C@@H](NC1=O)C3=CC=CC=C3)N=N2	InChI=1S/C16H20N4O2/c1-12-7-8-20-9-14(18-19-20)10-22-11-15(17-16(12)21)13-5-3-2-4-6-13/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,17,21)/t12-,15-/m1/s1		chebi:24995		lincs	LSM-41610;	;formula	C16H20N4O2
chebi:59908				ecgoninium methyl ester(1+)		200.25480	C10H18NO3	InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/t6-,7+,8-,9+/m0/s1	(1R,2R,3S,5S)-3-hydroxy-2-(methoxycarbonyl)-8-methyl-8-azoniabicyclo[3.2.1]octane	[H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(=O)OC)[NH+]2C	ecgonine methyl ester	QIQNNBXHAYSQRY-UYXSQOIJSA-O				formula	C10H18NO3
chebi:120105				2-chloro-N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		InChI=1S/C20H24Cl2N2O6S2/c21-14-5-8-16(9-6-14)31(26,27)23-12-11-15-7-10-18(19(13-25)30-15)24-32(28,29)20-4-2-1-3-17(20)22/h1-6,8-9,15,18-19,23-25H,7,10-13H2/t15-,18+,19-/m0/s1	C20H24Cl2N2O6S2	QAKAPBFRRSNHFG-IPELMVKDSA-N	C1C[C@H]([C@@H](O[C@@H]1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CO)NS(=O)(=O)C3=CC=CC=C3Cl	523.453				lincs	LSM-31548;	;formula	C20H24Cl2N2O6S2
chebi:66461				semicochliodinol A		InChI=1S/C27H22N2O4/c1-14(2)7-8-15-9-10-21-17(11-15)19(13-29-21)23-26(32)24(30)22(25(31)27(23)33)18-12-28-20-6-4-3-5-16(18)20/h3-7,9-13,28-30,33H,8H2,1-2H3	XNQAJERZSLDENY-UHFFFAOYSA-N	438.47460	C27H22N2O4	2,5-dihydroxy-3-(1H-indol-3-yl)-6-[5-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione	CC(C)=CCc1ccc2[nH]cc(C3=C(O)C(=O)C(=C(O)C3=O)c3c[nH]c4ccccc34)c2c1		chebi:132126	chebi:33823		pmid	9207909;	;formula	C27H22N2O4
chebi:16981		chebi:4146	chebi:20967	chebi:12944		O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine		CC(=O)N[C@H]1[C@H](OC[C@H](N)C(O)=O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	(2S)-3-(2-acetamido-2-deoxy-3-O-D-galactopyranosyl-beta-D-galactopyranosyloxy)-2-aminopropanoic acid	T antigen	(2S)-3-[D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyloxy]-2-aminopropanoic acid	XDMCWZFLLGVIID-SXPRBRBTSA-N	D-Galactosyl-3-(N-acetyl-beta-D-galactosaminyl)-L-serine	470.42578	InChI=1S/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/t6-,7+,8+,9+,10-,11-,12-,13+,14+,16+,17?/m0/s1	C17H30N2O13		chebi:21957	chebi:83822		kegg	G00024	C04776;	;formula	C17H30N2O13
chebi:120943				N-[6-methyl-2-(4-methylphenyl)-5-benzotriazolyl]-3-pyridinecarboxamide		WBWNVYGBLGETIH-UHFFFAOYSA-N	343.383	InChI=1S/C20H17N5O/c1-13-5-7-16(8-6-13)25-23-18-10-14(2)17(11-19(18)24-25)22-20(26)15-4-3-9-21-12-15/h3-12H,1-2H3,(H,22,26)	C20H17N5O	CC1=CC=C(C=C1)N2N=C3C=C(C(=CC3=N2)NC(=O)C4=CN=CC=C4)C				lincs	LSM-32386;	;formula	C20H17N5O
chebi:109815				3-(2-chloro-8-methyl-3-quinolinyl)-1-(2-furanyl)-2-propen-1-one		IJXXEWAWFROJHX-UHFFFAOYSA-N	C17H12ClNO2	297.736	CC1=CC=CC2=CC(=C(N=C12)Cl)C=CC(=O)C3=CC=CO3	InChI=1S/C17H12ClNO2/c1-11-4-2-5-12-10-13(17(18)19-16(11)12)7-8-14(20)15-6-3-9-21-15/h2-10H,1H3				lincs	LSM-21243;	;formula	C17H12ClNO2
chebi:36799		chebi:20641	chebi:22992		campestanol		ARYTXMNEANMLMU-ATEDBJNTSA-N	5alpha-Campestanol	C28H50O	(24R)-5alpha-ergostan-3beta-ol	5alpha-campestan-3beta-ol	[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CC[C@@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2	InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1	402.69600		chebi:35348		beilstein	3209563;	;kegg	C15787;	;formula	C28H50O;	;lipid_maps_instance	LMST01030103;	;cas	474-60-2;	;knapsack	C00007516
chebi:122453				N-[(2R,3R,6R)-6-[2-[[(2,5-difluoroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide		InChI=1S/C21H30F2N4O5/c22-14-1-3-16(23)18(11-14)26-21(30)24-6-5-15-2-4-17(19(13-28)32-15)25-20(29)12-27-7-9-31-10-8-27/h1,3,11,15,17,19,28H,2,4-10,12-13H2,(H,25,29)(H2,24,26,30)/t15-,17-,19+/m1/s1	C21H30F2N4O5	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)NC2=C(C=CC(=C2)F)F)CO)NC(=O)CN3CCOCC3	456.484	ULTMRAJJWBMPBO-SUMDDJOVSA-N		chebi:22475		lincs	LSM-33896;	;formula	C21H30F2N4O5
chebi:124114				4-[[[(2S,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C26H35N3O5	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@@H](C)CO	InChI=1S/C26H35N3O5/c1-17-13-29(18(2)16-30)25(31)22-12-21(27(3)4)10-11-23(22)34-24(17)15-28(5)14-19-6-8-20(9-7-19)26(32)33/h6-12,17-18,24,30H,13-16H2,1-5H3,(H,32,33)/t17-,18-,24+/m0/s1	FJGZHPFXFFYSRN-LLJLJFOGSA-N	469.574		chebi:22723		lincs	LSM-35556;	;formula	C26H35N3O5
chebi:108702				(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		NQBYIEPUWCEMNR-YRNRMSPPSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)CC3CC3)[C@H](C)CO	C22H35N3O3	389.532	InChI=1S/C22H35N3O3/c1-15-11-25(16(2)14-26)22(27)18-7-6-8-19(23(3)4)21(18)28-20(15)13-24(5)12-17-9-10-17/h6-8,15-17,20,26H,9-14H2,1-5H3/t15-,16+,20-/m0/s1		chebi:23665		lincs	LSM-20101;	;formula	C22H35N3O3
chebi:2972				baclofen		baclofene	beta-(Aminomethyl)-4-chlorobenzenepropanoic acid	beta-(Aminomethyl)-p-chlorohydrocinnamic acid	C10H12ClNO2	InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)	beta-(p-Chlorophenyl)-gamma-aminobutyric acid	KPYSYYIEGFHWSV-UHFFFAOYSA-N	DL-Baclofen	NCC(CC(O)=O)c1ccc(Cl)cc1	(+-)-Baclofen	beta-(4-Chlorophenyl)gaba	4-amino-3-(4-chlorophenyl)butanoic acid	baclofenum	213.66100	4-Amino-3-(4-chlorophenyl)butyric acid	DL-4-Amino-3-p-chlorophenylbutanoic acid	baclofen	gamma-Amino-beta-(p-chlorophenyl)butyric acid	baclofeno		chebi:33707	chebi:25384		wikipedia	Baclofen;	;beilstein	2104494;	;lincs	LSM-5169;	;kegg	D00241;	;hmdb	HMDB14327;	;formula	C10H12ClNO2;	;drugbank	DB00181;	;cas	1134-47-0;	;patent	US3471548	NL6407755;	;reaxys	2104494;	;pmid	18682277	18824012	11772961
chebi:84539				2-demethylmenaquinol-6		demethylmenaquinol-6	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(O)c2ccccc2c1O	2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]naphthalene-1,4-diol	C40H56O2	568.87140	InChI=1S/C40H56O2/c1-30(2)15-10-16-31(3)17-11-18-32(4)19-12-20-33(5)21-13-22-34(6)23-14-24-35(7)27-28-36-29-39(41)37-25-8-9-26-38(37)40(36)42/h8-9,15,17,19,21,23,25-27,29,41-42H,10-14,16,18,20,22,24,28H2,1-7H3/b31-17+,32-19+,33-21+,34-23+,35-27+	UFAXPZAZHZPELJ-ROTSUDQPSA-N	DMKH2-6	2-demethylmenaquinol-6		chebi:55437		pmid	7022156;	;formula	C40H56O2;	;metacyc	CPD-12116
chebi:89120				PC(20:2(11Z,14Z)/P-18:1(9Z))		Phosphatidylcholine(20:2n6/18:1n9)	796.153	PC(20:2w6/18:1w9)	Phosphatidylcholine(38:3)	C46H86NO7P	Lecithin	PC aa C38:3	PC(20:2/18:1)	C(C(COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)O/C=C\\CCCCCC/C=C\\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(20:2w6/18:1w9)	1-Eicosadienoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphocholine	PC(20:2n6/18:1n9)	GPCho(20:2w6/18:1w9)	GPCho(38:3)	GPCho(20:2n6/18:1n9)	[2-({3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	MNYVVMFJSOVVPD-HGCMYEHPSA-N	Phosphatidylcholine(20:2/18:1)	InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,38,41,45H,6-13,15,17-19,24-37,39-40,42-44H2,1-5H3/b16-14-,22-20-,23-21-,41-38-	GPCho(20:2/18:1)	PC(38:3)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08360;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H86NO7P;	;pmid	24023812
chebi:49018				neuraminic acid		Neu	C9H17NO8	5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid		chebi:25508		cas	114-04-5;	;formula	C9H17NO8
chebi:60483				alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc-(1->6)-alpha-D-GlcNAc		InChI=1S/C40H64N2O32/c1-11(45)41-21-28(57)25(54)19(69-33(21)59)9-66-34-22(42-12(2)46)29(58)26(55)20(70-34)10-68-39(36(62)63)5-18(27(56)31(73-39)16(50)7-44)71-40(37(64)65)4-14(48)24(53)32(74-40)17(51)8-67-38(35(60)61)3-13(47)23(52)30(72-38)15(49)6-43/h13-34,43-44,47-59H,3-10H2,1-2H3,(H,41,45)(H,42,46)(H,60,61)(H,62,63)(H,64,65)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34-,38-,39-,40-/m1/s1	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-1-alpha-D-glucopyranose	C40H64N2O32	KCXUZVRHYONTMK-HDORSMDSSA-N	1084.93040	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO				pmid	9376684;	;formula	C40H64N2O32
chebi:95299				7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione		376.365	AUNGANRZJHBGPY-MBNYWOFBSA-N	InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m1/s1	C17H20N4O6	CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@H]([C@H]([C@H](CO)O)O)O		chebi:30527		lincs	LSM-6648;	;formula	C17H20N4O6
chebi:90520				victoria blue R(1+)		InChI=1S/C29H31N3/c1-6-30-28-20-19-27(25-9-7-8-10-26(25)28)29(21-11-15-23(16-12-21)31(2)3)22-13-17-24(18-14-22)32(4)5/h7-20H,6H2,1-5H3/p+1	4-{[4-(dimethylamino)phenyl][4-(ethylamino)naphthalen-1-yl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium	C29H32N3	victoria blue R cation	ARNURRQQSTYLEY-UHFFFAOYSA-O	C1=CC(C=CC1=[N+](C)C)=C(C=2C=3C=CC=CC3C(=CC2)NCC)C=4C=CC(=CC4)N(C)C	422.586				reaxys	3915751;	;formula	C29H32N3
chebi:90395				(1S,2S,5R)-AH23848(1-)		IOFUFYLETVNNRF-FKQKSGFWSA-M	C29H34NO5	InChI=1S/C29H35NO5/c31-26-20-27(35-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-34-19-17-30/h1-5,8-9,12-15,25,27,29H,6-7,10-11,16-21H2,(H,32,33)/p-1/b2-1-/t25-,27-,29+/m1/s1	[C@@H]1([C@@H]([C@@H](CC1=O)OCC2=CC=C(C=C2)C=3C=CC=CC3)CC/C=C\\CCC([O-])=O)N4CCOCC4	(4Z)-7-[(1S,2S,5R)-5-[([1,1'-biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl]hept-4-enoate	476.585		chebi:35902		formula	C29H34NO5
chebi:15657		chebi:266	chebi:10943		(11S)-11-hydroperoxylinoleic acid		312.44428	(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoate	CCCCC\\C=C/[C@H](OO)\\C=C/CCCCCCCC(O)=O	C18H32O4	(9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoic acid	(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid	InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/b14-11-,15-12-/t17-/m0/s1	PLWDMWAXENHPLY-PDBSFCERSA-N		chebi:78013		kegg	C07338;	;formula	C18H32O4;	;lipid_maps_instance	LMFA01040068
chebi:95135				LSM-6403		YSXKPIUOCJLQIE-GTROLIPKSA-N	C21H29NO	C1CCN(CC1)CCC(C2C[C@@H]3C[C@H]2C=C3)(C4=CC=CC=C4)O	311.462	InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2/t17-,18+,20?,21?/m0/s1		chebi:18000		lincs	LSM-6403;	;formula	C21H29NO
chebi:128215				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		C36H49N3O7S	InChI=1S/C36H49N3O7S/c1-26-22-39(27(2)25-40)36(41)33-21-30(37-47(42,43)32-12-7-6-8-13-32)16-19-34(33)46-28(3)11-9-10-20-45-35(26)24-38(4)23-29-14-17-31(44-5)18-15-29/h6-8,12-19,21,26-28,35,37,40H,9-11,20,22-25H2,1-5H3/t26-,27-,28+,35+/m1/s1	667.858	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	FWFWXVPGFYLMOP-IQRSPBMWSA-N		chebi:24995		lincs	LSM-39770;	;formula	C36H49N3O7S
chebi:98810				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C25H30N2O7S/c1-32-17-5-7-19(8-6-17)35(30,31)27-16-4-9-22-20(10-16)21-11-18(33-23(14-28)25(21)34-22)12-24(29)26-13-15-2-3-15/h4-10,15,18,21,23,25,27-28H,2-3,11-14H2,1H3,(H,26,29)/t18-,21+,23-,25-/m0/s1	COC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5CC5	C25H30N2O7S	UYFCGOQSYKFWAJ-XDCBZQCGSA-N	502.582		chebi:35358		lincs	LSM-10189;	;formula	C25H30N2O7S
chebi:37611				cyclohexa-1,4-diene		C1C=CCC=C1	cyclohexa-1,4-diene	C6H8	InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2	1,4-dihydrobenzene	80.12772	UVJHQYIOXKWHFD-UHFFFAOYSA-N	1,4-cyclohexadiene		chebi:37613		beilstein	1900733;	;cas	628-41-1;	;gmelin	1656;	;formula	C6H8
chebi:53280				poly(sodium 4-styrenesulfonate)		PSSNa	Sodium polystyrene sulfonate	Sodium 4-vinylbenzenesulfonate polymer	Poly(sodium p-styrenesulfonate)	Poly(sodium p-vinylbenzenesulfonate)	Poly(sodium 4-styrenesulfonate)	Poly(sodium 4-styrenesulfonic acid)	poly(sodium-4-styrene sulfonate)	Poly(sodium styrenesulfonate)	(C8H7NaO3S)n	Sodium 4-styrenesulfonate homopolymer	Sodium p-styrenesulfonate homopolymer				beilstein	8539084	8475478;	;cas	25704-18-1;	;formula	(C8H7NaO3S)n
chebi:29312				sulfanyl		hydrogen monosulfide	InChI=1S/HS/h1H	33.07394	[S][H]	hydridosulfur(.)	SH	mercapto	mercapto radical	HS(.)	HS	sulfanyl	PXQLVRUNWNTZOS-UHFFFAOYSA-N				cas	13940-21-1;	;gmelin	299;	;formula	HS
chebi:49104				heteroarenecarbaldehyde		heteroarenecarbaldehydes		chebi:17478		
chebi:125607				LSM-37154		CC1=CC=CC=C1C2=CC=C(C=C2)C=NNC(=O)CCCCCC(=O)NO	367.442	InChI=1S/C21H25N3O3/c1-16-7-5-6-8-19(16)18-13-11-17(12-14-18)15-22-23-20(25)9-3-2-4-10-21(26)24-27/h5-8,11-15,27H,2-4,9-10H2,1H3,(H,23,25)(H,24,26)	C21H25N3O3	KZOLDOJCWPFTDL-UHFFFAOYSA-N				lincs	LSM-37154;	;formula	C21H25N3O3
chebi:37602				allenes		C3R4	R2C=C=CR2	36.03210	allenes	[*]C([*])=C=C([*])[*]				formula	C3R4
chebi:77651				(S)-nafenopin		2-methyl-2-{4-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy}propanoic acid	CC(C)(Oc1ccc(cc1)[C@@H]1CCCc2ccccc12)C(O)=O	310.38690	XJGBDJOMWKAZJS-SFHVURJKSA-N	InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)/t18-/m0/s1	C20H22O3		chebi:77649		reaxys	7283462;	;formula	C20H22O3
chebi:121620				N-[6-amino-2,4-dioxo-1-(phenylmethyl)-5-pyrimidinyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)acetamide		463.530	COCCN(C1=C(N(C(=O)NC1=O)CC2=CC=CC=C2)N)C(=O)CN3CCC4=CC=CC=C4C3	NHZMLDURHLMAFJ-UHFFFAOYSA-N	C25H29N5O4	InChI=1S/C25H29N5O4/c1-34-14-13-29(21(31)17-28-12-11-19-9-5-6-10-20(19)16-28)22-23(26)30(25(33)27-24(22)32)15-18-7-3-2-4-8-18/h2-10H,11-17,26H2,1H3,(H,27,32,33)				lincs	LSM-33063;	;formula	C25H29N5O4
chebi:92033				4-[(1-methyl-5-tetrazolyl)thio]-5-(1-naphthalenyl)thieno[2,3-d]pyrimidine		IJEUXOPSDMCMRX-UHFFFAOYSA-N	InChI=1S/C18H12N6S2/c1-24-18(21-22-23-24)26-17-15-14(9-25-16(15)19-10-20-17)13-8-4-6-11-5-2-3-7-12(11)13/h2-10H,1H3	376.461	CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=CC5=CC=CC=C54	C18H12N6S2		chebi:35683		lincs	LSM-2012;	;formula	C18H12N6S2
chebi:77357				1-palmityl-2-oleoyl-sn-glycero-3-phosphate		660.94510	CCCCCCCCCCCCCCCCOC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	(2R)-1-(hexadecyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate	InChI=1S/C37H73O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,39,40,41)/b19-17-/t36-/m1/s1	C37H73O7P	ZZDYNTYJHKJVHN-QJEXQQAGSA-N	1-hexadecyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate	PA(O-16:0/18:1(9Z))	1-hexadecyl-2-(9Z-octadecenoyl)-glycero-3-phosphate		chebi:37296		formula	C37H73O7P;	;lipid_maps_instance	LMGP10020094
chebi:75536				1-myristoyl-sn-glycerol		InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3/t16-/m0/s1	DCBSHORRWZKAKO-INIZCTEOSA-N	C17H34O4	(2S)-2,3-dihydroxypropyl tetradecanoate	302.44950	CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO	MG (14:0/0:0/0:0)	sn-1-tetradecanoylmonoglyceride	1-tetradecanoyl-sn-glycerol		chebi:75562	chebi:64683		reaxys	7204607;	;formula	C17H34O4
chebi:104488				N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		YOWCQSGRJVNXNF-HKARXFIJSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C	459.579	InChI=1S/C25H37N3O5/c1-16-13-28(18(3)29)17(2)15-33-22-11-10-20(26-24(30)19-8-6-7-9-19)12-21(22)25(31)27(4)14-23(16)32-5/h10-12,16-17,19,23H,6-9,13-15H2,1-5H3,(H,26,30)/t16-,17-,23+/m0/s1	C25H37N3O5		chebi:24995		lincs	LSM-15852;	;formula	C25H37N3O5
chebi:107697				1-(3-methylphenyl)-3-[[1-[4-(4-morpholinylsulfonyl)phenyl]-4-piperidinyl]methyl]urea		CC1=CC(=CC=C1)NC(=O)NCC2CCN(CC2)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4	KNQLWZGSYWSESX-UHFFFAOYSA-N	C24H32N4O4S	472.602	InChI=1S/C24H32N4O4S/c1-19-3-2-4-21(17-19)26-24(29)25-18-20-9-11-27(12-10-20)22-5-7-23(8-6-22)33(30,31)28-13-15-32-16-14-28/h2-8,17,20H,9-16,18H2,1H3,(H2,25,26,29)				lincs	LSM-19076;	;formula	C24H32N4O4S
chebi:84486				8-PAHSA		8-(palmitoyloxy)octadecanoic acid	8-(palmitoyloxy)stearic acid	InChI=1S/C34H66O4/c1-3-5-7-9-11-13-14-15-16-17-19-21-27-31-34(37)38-32(29-25-22-23-26-30-33(35)36)28-24-20-18-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,35,36)	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCC(O)=O	palmitic acid-8-hydroxystearic acid	538.88540	PXZVHHRFDCMNSG-UHFFFAOYSA-N	8-(hexadecanoyloxy)octadecanoic acid	C34H66O4		chebi:84426	chebi:15904		pmid	25303528;	;formula	C34H66O4
chebi:112109				N-[(4R,7R,8S)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		535.676	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4	InChI=1S/C31H41N3O5/c1-21-18-34(30(36)24-13-9-6-10-14-24)22(2)20-39-27-16-15-25(32-29(35)23-11-7-5-8-12-23)17-26(27)31(37)33(3)19-28(21)38-4/h6,9-10,13-17,21-23,28H,5,7-8,11-12,18-20H2,1-4H3,(H,32,35)/t21-,22-,28-/m1/s1	C31H41N3O5	PQUKNIWUQFCXJV-DQCZWYHMSA-N		chebi:24995		lincs	LSM-23521;	;formula	C31H41N3O5
chebi:95220				(1S,2R,5R,6R,7R,8R,11S,12R,17S)-5-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-11-ethyl-4,12-dihydroxy-7-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-15-(2-methoxyethoxymethyl)-2,4,6,8,12,17-hexamethyl-10,14-dioxa-16-azabicyclo[11.3.1]heptadecan-9-one		835.075	InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25-,26-,27+,28+,29+,30?,31+,32+,33-,34-,35+,36-,37?,39+,40?,41-,42-/m1/s1	WLOHNSSYAXHWNR-ACXHRFKYSA-N	C42H78N2O14	CC[C@H]1[C@@](C2[C@H]([C@H]([C@@H](CC([C@@H]([C@@H]([C@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)NC(O2)COCCOC)C)(C)O				lincs	LSM-6519;	;formula	C42H78N2O14
chebi:5678				Hernandulcin		HYQNKKAJVPMBDR-HIFRSBDPSA-N	Hernandulcin	InChI=1S/C15H24O2/c1-11(2)6-5-9-15(4,17)13-8-7-12(3)10-14(13)16/h6,10,13,17H,5,7-9H2,1-4H3/t13-,15+/m1/s1	CC(C)=CCC[C@](C)(O)[C@@H]1CCC(C)=CC1=O	C15H24O2	236.350				cas	95602-94-1;	;kegg	C09681;	;knapsack	C00003144;	;formula	C15H24O2
chebi:123191				2-methyl-1H-pyrimido[1,2-a]benzimidazol-4-one		GGBPUPFQFFGKLR-UHFFFAOYSA-N	InChI=1S/C11H9N3O/c1-7-6-10(15)14-9-5-3-2-4-8(9)13-11(14)12-7/h2-6H,1H3,(H,12,13)	CC1=CC(=O)N2C3=CC=CC=C3N=C2N1	199.209	C11H9N3O				lincs	LSM-34633;	;formula	C11H9N3O
chebi:85969				ivabradine hydrochloride		3-{3-[{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amino]propyl}-7,8-dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one--hydrogen chloride (1/1)	Corlanor	C27H37ClN2O5	505.04600	Procoralan	InChI=1S/C27H36N2O5.ClH/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30;/h12-14,16,21H,6-11,15,17H2,1-5H3;1H/t21-;/m1./s1	N-{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}-3-(7,8-dimethoxy-2-oxo-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-N-methylpropan-1-aminium chloride	ivabradine	HLUKNZUABFFNQS-ZMBIFBSDSA-N	Cl.COc1cc2C[C@H](CN(C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)c2cc1OC	ivabradine monohydrochloride				wikipedia	Ivabradine;	;kegg	D08095;	;formula	C27H37ClN2O5;	;cas	148849-67-6;	;pmid	25179314	25982136	25968495	25240447	25346368	25350985	25911606	25926678	25801408	25706659	25158669	25953938	25656911	25733317	25700807	25986146	25839989	25687888	25636072	25809454;	;reaxys	9681567
chebi:116886				2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxyphenyl)benzamide		InChI=1S/C22H16FN3O3/c1-28-17-6-4-5-16(13-17)24-21(27)18-7-2-3-8-19(18)22-25-20(26-29-22)14-9-11-15(23)12-10-14/h2-13H,1H3,(H,24,27)	COC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C3=NC(=NO3)C4=CC=C(C=C4)F	C22H16FN3O3	VPNALYOVXYPNKN-UHFFFAOYSA-N	389.380		chebi:22702		lincs	LSM-28337;	;formula	C22H16FN3O3
chebi:28443		chebi:23459	chebi:4004		cyclohexa-1,4-diene-1-carbonyl-CoA		cyclohex-1,4-diene-1-carboxyl-coenzyme A	WBFPJXYSCWCOLU-TYHXJLICSA-N	Cyclohex-1,4-dienecarbonyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,4-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	Cyclohex-1,4-diene-1-carbonyl-CoA	C28H42N7O17P3S	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCC=CC1	InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-4,7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1	Cyclohex-1,4-diene-1-carboxyl-CoA	cyclohexa-1,4-diene-1-carbonyl-coenzyme A	873.65734		chebi:17984		um-bbd_compid	c0214;	;kegg	C09810;	;formula	C28H42N7O17P3S
chebi:125160				1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-(3-hydroxypropyl)-2-[4-(1-pyrrolidinylmethyl)phenyl]-2H-azocine-6,7-dicarboxylic acid dimethyl ester		C33H37BrN2O7	653.561	COC(=O)C1=CC(=CC(N(C=C1C(=O)OC)CC2=CC3=C(C=C2Br)OCO3)C4=CC=C(C=C4)CN5CCCC5)CCCO	InChI=1S/C33H37BrN2O7/c1-40-32(38)26-14-23(6-5-13-37)15-29(24-9-7-22(8-10-24)18-35-11-3-4-12-35)36(20-27(26)33(39)41-2)19-25-16-30-31(17-28(25)34)43-21-42-30/h7-10,14-17,20,29,37H,3-6,11-13,18-19,21H2,1-2H3	GEIRZPHTXGPGKL-UHFFFAOYSA-N				lincs	LSM-36625;	;formula	C33H37BrN2O7
chebi:47932				D-glucosyl-(1->4)-D-mannose		4-O-D-glucosyl-D-mannose	C12H22O11	D-glucosyl-(1->4)-D-mannose				formula	C12H22O11
chebi:111998				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C	469.531	InChI=1S/C25H31N3O6/c1-15-11-26-16(2)13-32-20-8-6-18(10-19(20)25(30)28(3)12-23(15)31-4)27-24(29)17-5-7-21-22(9-17)34-14-33-21/h5-10,15-16,23,26H,11-14H2,1-4H3,(H,27,29)/t15-,16-,23+/m0/s1	C25H31N3O6	WNEJENAGGFCDCH-PBPSECFOSA-N		chebi:24995		lincs	LSM-23411;	;formula	C25H31N3O6
chebi:116436				3-[2-[butyl(methyl)amino]ethyl]-6-(4-morpholinyl)-2-sulfanylidene-1H-quinazolin-4-one		BFAQHOKYGODPBW-UHFFFAOYSA-N	InChI=1S/C19H28N4O2S/c1-3-4-7-21(2)8-9-23-18(24)16-14-15(22-10-12-25-13-11-22)5-6-17(16)20-19(23)26/h5-6,14H,3-4,7-13H2,1-2H3,(H,20,26)	376.518	CCCCN(C)CCN1C(=O)C2=C(C=CC(=C2)N3CCOCC3)NC1=S	C19H28N4O2S				lincs	LSM-27890;	;formula	C19H28N4O2S
chebi:99613				2-[(2S,4aR,12aS)-5-methyl-8-[[(3-methylanilino)-oxomethyl]amino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-chlorophenyl)methyl]acetamide		C31H33ClN4O5	CC1=CC(=CC=C1)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@@H](CC[C@H](O4)CC(=O)NCC5=CC=CC=C5Cl)N(C3=O)C	InChI=1S/C31H33ClN4O5/c1-19-6-5-8-21(14-19)34-31(39)35-22-10-13-27-24(15-22)30(38)36(2)26-12-11-23(41-28(26)18-40-27)16-29(37)33-17-20-7-3-4-9-25(20)32/h3-10,13-15,23,26,28H,11-12,16-18H2,1-2H3,(H,33,37)(H2,34,35,39)/t23-,26+,28+/m0/s1	577.072	SECMWWJMRQEFAV-DANFDKMISA-N				lincs	LSM-10992;	;formula	C31H33ClN4O5
chebi:24592				hexuronic acid		hexuronic acid	hexuronic acids		chebi:27252		formula	
chebi:129712				N-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		698.773	C37H45F3N4O6	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4	APBVAIRGVGPFOM-GMNHBYEWSA-N	InChI=1S/C37H45F3N4O6/c1-24-21-44(25(2)23-45)35(47)31-20-30(42-36(48)41-29-15-13-28(14-16-29)37(38,39)40)17-18-32(31)50-26(3)10-8-9-19-49-33(24)22-43(4)34(46)27-11-6-5-7-12-27/h5-7,11-18,20,24-26,33,45H,8-10,19,21-23H2,1-4H3,(H2,41,42,48)/t24-,25-,26+,33+/m0/s1		chebi:24995		lincs	LSM-41263;	;formula	C37H45F3N4O6
chebi:129124				1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone		385.501	InChI=1S/C22H31N3O3/c1-4-5-19(27)25-10-8-22(9-11-25)14-23-17(13-26)21-20(22)16-7-6-15(28-3)12-18(16)24(21)2/h6-7,12,17,23,26H,4-5,8-11,13-14H2,1-3H3/t17-/m1/s1	C22H31N3O3	CCCC(=O)N1CCC2(CC1)CN[C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO	UFJVLZSNHFFKDT-QGZVFWFLSA-N				lincs	LSM-40675;	;formula	C22H31N3O3
chebi:61336				C4-dicarboxylate				chebi:28965		formula	
chebi:130951				N-[[(2S,3S,4R)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-pyridinecarboxamide		SUAIUIFWIKRRDO-FSSWDIPSSA-N	C23H22FN3O2	C1=CC=NC(=C1)C(=O)NC[C@@H]2[C@@H]([C@@H](N2)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)F	InChI=1S/C23H22FN3O2/c24-18-10-8-16(9-11-18)15-4-6-17(7-5-15)22-20(27-21(22)14-28)13-26-23(29)19-3-1-2-12-25-19/h1-12,20-22,27-28H,13-14H2,(H,26,29)/t20-,21+,22+/m1/s1	391.439				lincs	LSM-42499;	;formula	C23H22FN3O2
chebi:127366				[(1S)-2-(benzenesulfonyl)-1'-ethylsulfonyl-7-methoxy-9-methyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		InChI=1S/C24H29N3O6S2/c1-4-34(29,30)26-14-24(15-26)16-27(35(31,32)18-8-6-5-7-9-18)21(13-28)23-22(24)19-11-10-17(33-3)12-20(19)25(23)2/h5-12,21,28H,4,13-16H2,1-3H3/t21-/m1/s1	C24H29N3O6S2	CCS(=O)(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)S(=O)(=O)C5=CC=CC=C5	519.637	AWHIUQLFKYAFAA-OAQYLSRUSA-N				lincs	LSM-38924;	;formula	C24H29N3O6S2
chebi:27923		chebi:985	chebi:19439		2-acyl-sn-glycero-3-phosphoglycerol		2-acyl-sn-glycero-3-phosphoglycerols		chebi:24360		formula	
chebi:119391				LSM-30840		IXIIOBNDFUZJEW-MOMDTQCHSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4C)C5=CC=CC=C5N2C)[C@@H](C)CO	589.747	C33H39N3O5S	InChI=1S/C33H39N3O5S/c1-22-12-6-11-17-30(22)42(39,40)34(4)19-29-23(2)18-36(24(3)20-37)33(38)32-31(26-14-8-7-13-25(26)21-41-29)27-15-9-10-16-28(27)35(32)5/h6-17,23-24,29,37H,18-21H2,1-5H3/t23-,24-,29-/m0/s1		chebi:46867		lincs	LSM-30840;	;formula	C33H39N3O5S
chebi:84431				3-demethylubiquinol-7		646.98170	5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-3-methoxy-6-methylbenzene-1,2,4-triol	3-demethylubiquinol-7	C43H66O4	InChI=1S/C43H66O4/c1-31(2)17-11-18-32(3)19-12-20-33(4)21-13-22-34(5)23-14-24-35(6)25-15-26-36(7)27-16-28-37(8)29-30-39-38(9)40(44)42(46)43(47-10)41(39)45/h17,19,21,23,25,27,29,44-46H,11-16,18,20,22,24,26,28,30H2,1-10H3/b32-19+,33-21+,34-23+,35-25+,36-27+,37-29+	COc1c(O)c(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O	OHBHBMXNJCUMCR-DKCCAHEHSA-N	2-heptaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol				metacyc	CPD-9861;	;formula	C43H66O4
chebi:92863				6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine		COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4OC)OCC5CC5	InChI=1S/C22H22N4O3S/c1-27-18-6-4-3-5-16(18)21-23-24-22-26(21)25-17(13-30-22)15-9-10-19(28-2)20(11-15)29-12-14-7-8-14/h3-6,9-11,14H,7-8,12-13H2,1-2H3	422.502	FRDKEPOOASUUFN-UHFFFAOYSA-N	C22H22N4O3S				lincs	LSM-3093;	;formula	C22H22N4O3S
chebi:48201				frenolicin B		InChI=1S/C18H16O6/c1-2-4-10-14-15(18-11(23-10)7-12(20)24-18)16(21)8-5-3-6-9(19)13(8)17(14)22/h3,5-6,10-11,18-19H,2,4,7H2,1H3/t10-,11-,18+/m1/s1	(3aR,5R,11bR)-7-hydroxy-5-propyl-3,3a,5,11b-tetrahydro-2H-furo[3,2-b]naphtho[2,3-d]pyran-2,6,11-trione	AVCPRTNVVRPELB-YRUZYCQGSA-N	328.31604	C18H16O6	[H][C@@]12CC(=O)O[C@]1([H])C1=C([C@@H](CCC)O2)C(=O)c2c(O)cccc2C1=O		chebi:48129	chebi:25830		beilstein	6436493;	;cas	68930-68-7;	;formula	C18H16O6
chebi:2374				acanthicifoline		JSJALGZAHYXCKU-UHFFFAOYSA-N	COc1cncc2C(C)NC(=O)Cc12	5-methoxy-1-methyl-1,4-dihydro-2,7-naphthyridin-3(2H)-one	Acanthicifoline	192.21456	C10H12N2O2	InChI=1S/C10H12N2O2/c1-6-8-4-11-5-9(14-2)7(8)3-10(13)12-6/h4-6H,3H2,1-2H3,(H,12,13)				cas	76193-60-7;	;kegg	C09907;	;knapsack	C00001960;	;formula	C10H12N2O2
chebi:95066				2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid		InChI=1S/C25H22N2O2/c28-25(29)20-11-10-18(12-21(20)17-8-4-5-9-17)23-15-27-24-22(23)13-19(14-26-24)16-6-2-1-3-7-16/h1-3,6-7,10-15,17H,4-5,8-9H2,(H,26,27)(H,28,29)	382.455	C1CCC(C1)C2=C(C=CC(=C2)C3=CNC4=NC=C(C=C34)C5=CC=CC=C5)C(=O)O	C25H22N2O2	WVSBGSNVCDAMCF-UHFFFAOYSA-N				lincs	LSM-6316;	;formula	C25H22N2O2
chebi:111342				5-[(3-methylphenyl)methylidene]-2-[2-(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanylidene)hydrazinyl]-4-thiazolone		KIKZTEFIKRIYPY-UHFFFAOYSA-N	InChI=1S/C21H25N3OS/c1-13-6-5-7-14(10-13)11-16-18(25)22-19(26-16)24-23-17-12-15-8-9-21(17,4)20(15,2)3/h5-7,10-11,15H,8-9,12H2,1-4H3,(H,22,24,25)	CC1=CC=CC(=C1)C=C2C(=O)N=C(S2)NN=C3CC4CCC3(C4(C)C)C	367.510	C21H25N3OS				lincs	LSM-22798;	;formula	C21H25N3OS
chebi:126413				[(8R,9S,10S)-9-[4-(4-fluorophenyl)phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C22H27FN2O/c1-24-12-2-3-13-25-20(14-24)22(21(25)15-26)18-6-4-16(5-7-18)17-8-10-19(23)11-9-17/h4-11,20-22,26H,2-3,12-15H2,1H3/t20-,21+,22-/m0/s1	354.462	C22H27FN2O	CN1CCCCN2[C@@H](C1)[C@@H]([C@H]2CO)C3=CC=C(C=C3)C4=CC=C(C=C4)F	DFXXWLCMZUFDSQ-BDTNDASRSA-N				lincs	LSM-37978;	;formula	C22H27FN2O
chebi:33838		chebi:13661	chebi:25611	chebi:7647		nucleoside		a nucleoside	Nucleoside	C5H8O3R2	nucleosides	[C@H]1([C@H]([C@@H](*)[C@@H](O1)*)O)CO	116.115				kegg	C00801;	;formula	C5H8O3R2
chebi:51895				C3-thiacarbocyanine		VZBILKJHDPEENF-UHFFFAOYSA-M	C3-Thiacyanine Dye	InChI=1S/C21H21N2S2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1	3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide	C21H21IN2S2	[I-].[H]C(=Cc1sc2ccccc2[n+]1CC)C([H])=C1Sc2ccccc2N1CC	492.43900				formula	C21H21IN2S2
chebi:121234				6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide		C18H20N2O3	VYWJFEZOCIEGAD-UHFFFAOYSA-N	312.364	InChI=1S/C18H20N2O3/c1-22-16-10-13-8-9-20(12-14(13)11-17(16)23-2)18(21)19-15-6-4-3-5-7-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,19,21)	COC1=C(C=C2CN(CCC2=C1)C(=O)NC3=CC=CC=C3)OC				lincs	LSM-32677;	;formula	C18H20N2O3
chebi:99003				N-[2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-4-oxanecarboxamide		COC1=CC=CC=C1S(=O)(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)C3CCOCC3	C21H32N2O7S	456.555	InChI=1S/C21H32N2O7S/c1-28-18-4-2-3-5-20(18)31(26,27)23-17-7-6-16(30-19(17)14-24)8-11-22-21(25)15-9-12-29-13-10-15/h2-5,15-17,19,23-24H,6-14H2,1H3,(H,22,25)/t16-,17-,19+/m0/s1	BDFFQCHCBQOAPA-JENIJYKNSA-N				lincs	LSM-10382;	;formula	C21H32N2O7S
chebi:3583				Chebulagic acid		954.662	InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18+,22-,30-,31+,33-,34+,41-/m0/s1	Chebulagic acid	C41H30O27	O[C@H]1[C@H]2[C@H](CC(O)=O)C(=O)O[C@@H]3[C@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(O)c(O)c(O)cc5C(=O)O[C@@H]3[C@@H](OC(=O)c3cc(O)c(O)c(OC1=O)c23)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O4	HGJXAVROWQLCTP-YABCKIEDSA-N				cas	23094-71-5;	;kegg	C10214;	;knapsack	C00002911;	;formula	C41H30O27
chebi:59243				(R)-bendroflumethiazide		bendroflumethiazidum	421.41500	(R)-bendrofluazide	bendroflumethiazide	(R)-benzhydroflumethiazide	(R)-6-trifluoromethyl-3-benzyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide	(3R)-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide	NS(=O)(=O)c1cc2c(N[C@@H](Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F	InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)/t14-/m1/s1	(R)-3-benzyl-3,4-dihydro-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide	HDWIHXWEUNVBIY-CQSZACIVSA-N	C15H14F3N3O4S2	bendroflumetiazida		chebi:3013		beilstein	11703827;	;drugbank	DB00436;	;formula	C15H14F3N3O4S2
chebi:114963				N-[4-[[2-(4-hydroxyphenyl)-1,3-dioxo-5-isoindolyl]oxy]phenyl]-2,2-dimethylpropanamide		AXPFXXATVAGGEH-UHFFFAOYSA-N	CC(C)(C)C(=O)NC1=CC=C(C=C1)OC2=CC3=C(C=C2)C(=O)N(C3=O)C4=CC=C(C=C4)O	C25H22N2O5	InChI=1S/C25H22N2O5/c1-25(2,3)24(31)26-15-4-10-18(11-5-15)32-19-12-13-20-21(14-19)23(30)27(22(20)29)16-6-8-17(28)9-7-16/h4-14,28H,1-3H3,(H,26,31)	430.454		chebi:35618		lincs	LSM-26425;	;formula	C25H22N2O5
chebi:95858				LSM-7237		CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3CCOCC3)C)[C@H](C)CO	C24H35N3O5	445.553	WESXQGCLCDUYEJ-LZJOCLMNSA-N	InChI=1S/C24H35N3O5/c1-5-6-18-11-20-22(25-12-18)32-21(16(2)13-27(24(20)30)17(3)15-28)14-26(4)23(29)19-7-9-31-10-8-19/h5-6,11-12,16-17,19,21,28H,7-10,13-15H2,1-4H3/t16-,17-,21+/m1/s1		chebi:35618		lincs	LSM-7237;	;formula	C24H35N3O5
chebi:104686				1-cyclohexyl-3-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		532.716	HLGABPGRBQKPOU-RKGZYEPBSA-N	InChI=1S/C29H48N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h13-14,16,20-23,27,30,34H,5-12,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21-,22-,27+/m1/s1	C29H48N4O5	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-16049;	;formula	C29H48N4O5
chebi:91717				(4S,4aR,5S,12aS)-7-chloro-4-(dimethylamino)-5,10,12a-trihydroxy-6-methylene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide		476.865	C22H21ClN2O8	InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,12-15,17,26,28,33H,1H2,2-3H3,(H2,24,32)/t10?,12?,13?,14-,15+,17+,22+/m1/s1	CN(C)[C@H]1[C@@H]2[C@H](C3C(C(=O)C4=C(C=CC(=C4C3=C)Cl)O)C(=O)[C@@]2(C(=O)C(C1=O)C(=O)N)O)O	YKYBWGJKLYMCFI-SKNFAPOLSA-N				lincs	LSM-1571;	;formula	C22H21ClN2O8
chebi:131224				2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		PXUWSZVSXCWDJI-DJTDUFQSSA-N	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=C(C=CC(=C4)F)F	C23H26F2N2O4	432.461	InChI=1S/C23H26F2N2O4/c1-27(2)15-4-6-20-17(8-15)18-9-16(30-21(12-28)23(18)31-20)10-22(29)26-11-13-7-14(24)3-5-19(13)25/h3-8,16,18,21,23,28H,9-12H2,1-2H3,(H,26,29)/t16-,18-,21-,23+/m0/s1				lincs	LSM-13680;	;formula	C23H26F2N2O4
chebi:128738				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	INBITKGVNBCCNN-GTEDWBNGSA-N	C34H43N5O6	617.736	InChI=1S/C34H43N5O6/c1-23-20-39(24(2)22-40)34(43)29-19-28(37-32(41)26-10-14-35-15-11-26)8-9-30(29)45-25(3)7-5-6-18-44-31(23)21-38(4)33(42)27-12-16-36-17-13-27/h8-17,19,23-25,31,40H,5-7,18,20-22H2,1-4H3,(H,37,41)/t23-,24-,25-,31-/m1/s1		chebi:24995		lincs	LSM-40292;	;formula	C34H43N5O6
chebi:119655				3-cyclohexyl-1-[[(4S,5S)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		571.705	C30H38FN3O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC(=CC=C3)F)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	InChI=1S/C30H38FN3O5S/c1-21-18-34(22(2)20-35)40(37,38)29-15-14-24(13-12-23-8-7-9-25(31)16-23)17-27(29)39-28(21)19-33(3)30(36)32-26-10-5-4-6-11-26/h7-9,14-17,21-22,26,28,35H,4-6,10-11,18-20H2,1-3H3,(H,32,36)/t21-,22+,28+/m0/s1	YAJYINBQFXCAPI-PFPZSTESSA-N				lincs	LSM-31101;	;formula	C30H38FN3O5S
chebi:46957		chebi:11719	chebi:14578		3-(2-hydroxyphenyl)propanoate		Oc1ccccc1CCC([O-])=O	165.16596	C9H9O3	2-Hydroxyphenylpropanoate	melilotate	InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)/p-1	3-(2-Hydroxyphenyl)propionate	3-(2-hydroxyphenyl)propanoate	CJBDUOMQLFKVQC-UHFFFAOYSA-M		chebi:35757		um-bbd_compid	c0398;	;kegg	C01198;	;formula	C9H9O3;	;beilstein	3905812;	;metacyc	MELILOTATE;	;reaxys	3905812
chebi:113934				4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		OEKKMSVCCRMVHL-OSOCVKALSA-N	InChI=1S/C30H35N3O6/c1-19-15-33(20(2)18-34)29(35)26-13-24(23-6-5-7-25(12-23)38-4)14-31-28(26)39-27(19)17-32(3)16-21-8-10-22(11-9-21)30(36)37/h5-14,19-20,27,34H,15-18H2,1-4H3,(H,36,37)/t19-,20-,27-/m0/s1	533.617	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	C30H35N3O6				lincs	LSM-25366;	;formula	C30H35N3O6
chebi:31479				Dibunate sodium		C18H23O3S.Na	Dibunate sodium				cas	14992-59-7;	;kegg	D01700;	;formula	C18H23O3S.Na
chebi:113766				N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclohexanecarboxamide		ODSKXFDDLKDNDM-DYLHXGEVSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO	C29H38ClN3O6S	592.149	InChI=1S/C29H38ClN3O6S/c1-19-16-33(20(2)18-34)29(36)24-10-7-11-25(31-28(35)21-8-5-4-6-9-21)27(24)39-26(19)17-32(3)40(37,38)23-14-12-22(30)13-15-23/h7,10-15,19-21,26,34H,4-6,8-9,16-18H2,1-3H3,(H,31,35)/t19-,20-,26-/m0/s1		chebi:35358		lincs	LSM-25198;	;formula	C29H38ClN3O6S
chebi:77602				(3R,5S)-fluvastatin sodium		sodium (3R,5S,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate	C24H25FNNaO4	(3R,5S)-(+)-fluvastatin sodium	ZGGHKIMDNBDHJB-NRFPMOEYSA-M	(+)-(3R,5S)-fluvastatin sodium	433.44780	(+)-fluvastatin sodium	InChI=1S/C24H26FNO4.Na/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30;/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30);/q;+1/p-1/b12-11+;/t18-,19-;/m1./s1	[Na+].CC(C)n1c(\\C=C\\[C@@H](O)C[C@@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12				reaxys	4286607;	;formula	C24H25FNNaO4
chebi:16353		chebi:26682	chebi:26687	chebi:15088	chebi:9156		sinapine		O-sinapoylcholine	COc1cc(cc(OC)c1O)\\C=C\\C(=O)OCC[N+](C)(C)C	2-(4-hydroxy-3,5-dimethoxycinnamoyloxy)-N,N,N-trimethylethanaminium	Sinapine	2-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-N,N,N-trimethylethanaminium	310.36550	Sinapoylcholine	InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1	HUJXHFRXWWGYQH-UHFFFAOYSA-O	C16H24NO5		chebi:35287		cas	18696-26-9;	;kegg	C00933;	;formula	C16H24NO5;	;beilstein	4933491;	;pmid	23030806	16827311	18589789;	;knapsack	C00002777;	;reaxys	4933491
chebi:133622				gamma-Glu-Glu(2-)		L-gamma-glutamyl-L-glutamate(2-)	C10H14N2O7	InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p-2/t5-,6-/m0/s1	(2S)-2-{[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino}pentanedioate	274.228	C(=O)([C@@H]([NH3+])CCC(=O)N[C@H](C(=O)[O-])CCC([O-])=O)[O-]	OWQDWQKWSLFFFR-WDSKDSINSA-L	L-gamma-Glu-L-Glu(2-)	gamma-glutamylglutamate(2-)				formula	C10H14N2O7
chebi:115199				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3	InChI=1S/C23H32N4O4S/c1-15-11-27(13-22-24-8-9-32-22)16(2)14-31-20-7-6-18(25-17(3)28)10-19(20)23(29)26(4)12-21(15)30-5/h6-10,15-16,21H,11-14H2,1-5H3,(H,25,28)/t15-,16+,21+/m1/s1	DJUMVAZPGRPTOB-XFQAVAEZSA-N	460.592	C23H32N4O4S		chebi:24995		lincs	LSM-26658;	;formula	C23H32N4O4S
chebi:121990				LSM-33433		InChI=1S/C13H14N4S/c1-8(2)7-18-13-15-12-11(16-17-13)9-5-3-4-6-10(9)14-12/h3-6,8H,7H2,1-2H3,(H,14,15,17)/p+1	C13H15N4S	259.352	CC(C)CSC1=[NH+]C2=C(C3=CC=CC=C3N2)N=N1	QOHQLYRGIAVSEO-UHFFFAOYSA-O				lincs	LSM-33433;	;formula	C13H15N4S
chebi:84117				triprolidine(1+)		C19H23N2	279.39880	1-[(2E)-3-(4-methylphenyl)-3-(pyridin-2-yl)prop-2-en-1-yl]pyrrolidinium	CBEQULMOCCWAQT-WOJGMQOQSA-O	InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/p+1/b18-11+	Cc1ccc(cc1)C(=C/C[NH+]1CCCC1)\\c1ccccn1				formula	C19H23N2
chebi:78619				iron(III) oxide-hydroxide(1-)		oxido(oxo)iron	iron(III) oxide-hydroxide	FeO2	[O-][Fe]=O	IADHXOUMHIHGLF-UHFFFAOYSA-N	InChI=1S/Fe.2O/q;;-1	87.84400				pmid	11254384	24380371;	;formula	FeO2
chebi:88938				DG(20:1(11Z)/16:1(9Z)/0:0)		Diacylglycerol	Diglyceride	DAG(20:1n9/16:1n7)	O(C[C@](CO)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])C(CCCCCCCCC/C=C\\CCCCCCCC)=O	(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropyl (11Z)-icos-11-enoate	Diacylglycerol(20:1w9/16:1w7)	620.987	C39H72O5	DG(20:1/16:1)	Diacylglycerol(36:2)	DG(36:2)	KHZWFBMNVAZGPA-JSTCSLLMSA-N	DAG(20:1w9/16:1w7)	DAG(36:2)	Diacylglycerol(20:1/16:1)	DAG(20:1/16:1)	InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h14,16-18,37,40H,3-13,15,19-36H2,1-2H3/b16-14-,18-17-/t37-/m0/s1	DG(20:1w9/16:1w7)	Diacylglycerol(20:1n9/16:1n7)	DG(20:1n9/16:1n7)	1-Eicosenoyl-2-palmitoleoyl-sn-glycerol		chebi:18035		hmdb	HMDB07389;	;pmid	20671299;	;formula	C39H72O5
chebi:41198				4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid		OC(=O)CCCc1nc(no1)-c1cccc(c1)[N+]([O-])=O	LQQYZJRCWBRIMW-UHFFFAOYSA-N	4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid	4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID	C12H11N3O5	InChI=1S/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)	3-(3-nitrophenyl)-1,2,4-oxadiazole-5-butanoic acid	277.23280		chebi:25384		drugbank	DB07498;	;pdbechem	BTO;	;formula	C12H11N3O5
chebi:44921				2-\{[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino\}ethanol		391.41996	2-{[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino}ethanol	InChI=1S/C22H21N3O4/c1-27-16-7-3-14(4-8-16)18-19-21(23-11-12-26)24-13-25-22(19)29-20(18)15-5-9-17(28-2)10-6-15/h3-10,13,26H,11-12H2,1-2H3,(H,23,24,25)	ARBUGBBNEFAECO-UHFFFAOYSA-N	2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-YLAMINO]-ETHANOL	C22H21N3O4	[H]OC([H])([H])C([H])([H])N([H])c1nc([H])nc2oc(-c3c([H])c([H])c(OC([H])([H])[H])c([H])c3[H])c(-c3c([H])c([H])c(OC([H])([H])[H])c([H])c3[H])c12		chebi:23981		pdbechem	PFP;	;formula	C22H21N3O4
chebi:111823				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C22H31N5O5	445.513	HGTBFUICODGLJG-WTOJCKNJSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C22H31N5O5/c1-12-10-27(13(2)11-28)21(29)17-8-16(6-7-18(17)31-19(12)9-23-5)24-22(30)25-20-14(3)26-32-15(20)4/h6-8,12-13,19,23,28H,9-11H2,1-5H3,(H2,24,25,30)/t12-,13-,19+/m0/s1		chebi:35618		lincs	LSM-23236;	;formula	C22H31N5O5
chebi:87833				2''-O-malonyl-ADP-D-ribose(3-)		C18H22N5O17P2	MGHFTDDAANKBKA-IQSXCWIYSA-K	InChI=1S/C18H25N5O17P2/c19-15-10-16(21-4-20-15)23(5-22-10)17-13(29)11(27)6(37-17)2-35-41(31,32)40-42(33,34)36-3-7-12(28)14(18(30)38-7)39-9(26)1-8(24)25/h4-7,11-14,17-18,27-30H,1-3H2,(H,24,25)(H,31,32)(H,33,34)(H2,19,20,21)/p-3/t6-,7-,11-,12-,13-,14-,17-,18?/m1/s1	O1C(O)[C@H](OC(CC([O-])=O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]	2''-O-malonyl-ADP-D-ribose	2''-O-malonyl-ADP-ribose(3-)	642.339				pmid	22076378	21908771;	;formula	C18H22N5O17P2
chebi:133806				BMS-192548		InChI=1S/C21H18O9/c1-8(22)14-13(24)7-20(28)6-10-3-9-4-11(30-2)5-12(23)15(9)17(25)16(10)19(27)21(20,29)18(14)26/h3-5,23-24,27-29H,6-7H2,1-2H3	CIWXXQSJBGNZNJ-UHFFFAOYSA-N	C=1(C2=C(C=C(C1)OC)C=C3C(C2=O)=C(C4(C(C3)(CC(=C(C4=O)C(C)=O)O)O)O)O)O	414.363	C21H18O9				formula	C21H18O9
chebi:123798				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1-methyl-4-imidazolesulfonamide		OIUJMOWVUMHDSM-YOSAUDMPSA-N	InChI=1S/C27H41N5O5S/c1-19-13-32(20(2)17-33)27(34)22-11-8-12-23(29-38(35,36)25-16-31(4)18-28-25)26(22)37-24(19)15-30(3)14-21-9-6-5-7-10-21/h8,11-12,16,18-21,24,29,33H,5-7,9-10,13-15,17H2,1-4H3/t19-,20-,24-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	C27H41N5O5S	547.712		chebi:35358		lincs	LSM-35240;	;formula	C27H41N5O5S
chebi:71025				ulipristal acetate		[H][C@@]12CCC3=CC(=O)CCC3=C1[C@H](C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(C)=O)C(C)=O)c1ccc(cc1)N(C)C	17-Acetoxy-11-(4-N,N-dimethylaminophenyl)pregna-4,9-diene-3,20-dione	475.61910	InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1	CDB 2914	17beta-acetyl-11beta-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17alpha-yl acetate	(11beta,17alpha)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-yl acetate	C30H37NO4	OOLLAFOLCSJHRE-ZHAKMVSLSA-N	Ella		chebi:47622	chebi:36885	chebi:47909		wikipedia	Ulipristal_acetate;	;kegg	D09687;	;formula	C30H37NO4;	;cas	126784-99-4;	;patent	WO2008129396	US4954490	US2008199511	WO2004078709	WO2007144674	US2007213306;	;pmid	22296076	23050729	23040122	22740493	23040126	21568368	21153722	22770536	22568731	21666089	22901974	22154199	22629083	22816245	23110788	22415029	23018219	22873821	22770793	22900810	22296075	23125326	22903240	22681335	22844281;	;reaxys	6946364
chebi:87024				1-[(6Z,9Z,12Z,15Z)-octadec-6,9,12,15-tetraenoyl]-2-acylglycerolipid		a 1-[(6Z,9Z,12Z,15Z)-octadectetraenoyl]-2-acyl-glycerolipid	1-stearidonoyl 2-acylglycerolipid	1-[(6Z,9Z,12Z,15Z)-octadec-6,9,12,15-tetraenoyl]-2-acylglycerolipids	C22H32O5R2	1-stearidonoyl 2-acylglycerolipids	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(=O)OC[C@H](CO[*])OC([*])=O	376.48650		chebi:33308		formula	C22H32O5R2
chebi:84544				menaquinol-10		MKH2-10	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1c(C)c(O)c2ccccc2c1O	855.36610	WLKIROMWGYXJMA-UQUNHUMXSA-N	2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-3-methylnaphthalene-1,4-diol	menaquinol-10	InChI=1S/C61H90O2/c1-46(2)24-15-25-47(3)26-16-27-48(4)28-17-29-49(5)30-18-31-50(6)32-19-33-51(7)34-20-35-52(8)36-21-37-53(9)38-22-39-54(10)40-23-41-55(11)44-45-57-56(12)60(62)58-42-13-14-43-59(58)61(57)63/h13-14,24,26,28,30,32,34,36,38,40,42-44,62-63H,15-23,25,27,29,31,33,35,37,39,41,45H2,1-12H3/b47-26+,48-28+,49-30+,50-32+,51-34+,52-36+,53-38+,54-40+,55-44+	C61H90O2		chebi:18151		reaxys	11934993;	;formula	C61H90O2;	;metacyc	CPD-12127
chebi:15671		chebi:358	chebi:45866	chebi:18710		L-tartaric acid		Weinsteinsaeure	C4H6O6	(+)-tartaric acid	(2R,3R)-2,3-Dihydroxybernsteinsaeure	(2R,3R)-2,3-dihydroxybutanedioic acid	(+)-Tartaric acid	L-threaric acid	(R,R)-(+)-tartaric acid	(+)-L-tartaric acid	O[C@H]([C@@H](O)C(O)=O)C(O)=O	(2R,3R)-tartaric acid	L-Tartaric acid	(2R,3R)-2,3-dihydroxysuccinic acid	InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1	(+)-Weinsaeure	FEWJPZIEWOKRBE-JCYAYHJZSA-N	(R,R)-Tartaric acid	150.08684	(2R,3R)-Tartaric acid	Rechtsweinsaeure	(+)-(R,R)-tartaric acid	L(+)-TARTARIC ACID		chebi:26849		cas	526-83-0	87-69-4;	;pdbechem	TLA;	;kegg	C00898;	;formula	C4H6O6;	;gmelin	82690;	;beilstein	4231301	1725147
chebi:77677				1-palmityl-2-acetyl-3-stearoyl-sn-glycerol		FDYFIYWWDYCAEH-KXQOOQHDSA-N	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCC)OC(C)=O	1-hexadecyl-2-acetyl-3-octadecanoyl-sn-glycerol	InChI=1S/C39H76O5/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-39(41)43-36-38(44-37(3)40)35-42-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h38H,4-36H2,1-3H3/t38-/m1/s1	1-O-hexadecyl-2-acetyl-3-octadecanoyl-sn-glycerol	(2R)-2-acetoxy-3-(hexadecyloxy)propyl octadecanoate	C39H76O5	(2R)-2-acetoxy-3-(hexadecyloxy)propyl stearate	625.01770		chebi:17473		formula	C39H76O5
chebi:71096				N-henicosadienoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	N-heneicosadienoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine	1-O-beta-D-glucosyl-N-heneicosadienoyl-15-methylhexadecasphing-4-enine	1-O-beta-D-glucosyl-N-henicosadienoyl-15-methylhexadecasphing-4-enine	C44H81NO8		chebi:70815		formula	C44H81NO8
chebi:2599				Alloimperatorin		KDXVVZMYSLWJMA-UHFFFAOYSA-N	C16H14O4	InChI=1S/C16H14O4/c1-9(2)3-4-10-11-5-6-13(17)20-16(11)14(18)15-12(10)7-8-19-15/h3,5-8,18H,4H2,1-2H3	CC(C)=CCc1c2ccoc2c(O)c2oc(=O)ccc12	Alloimperatorin	270.281				cas	642-05-7;	;kegg	C09053;	;knapsack	C00002448;	;formula	C16H14O4
chebi:100218				LSM-11595		503.634	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4CC4)C5=CC=CC=C5N2C)[C@@H](C)CO	YAQCSVWFCUIVLJ-BVFVYWQFSA-N	InChI=1S/C30H37N3O4/c1-19-15-33(20(2)17-34)30(36)28-27(24-11-7-8-12-25(24)32(28)4)23-10-6-5-9-22(23)18-37-26(19)16-31(3)29(35)21-13-14-21/h5-12,19-21,26,34H,13-18H2,1-4H3/t19-,20+,26-/m1/s1	C30H37N3O4		chebi:46867		lincs	LSM-11595;	;formula	C30H37N3O4
chebi:57947				creatine zwitterion		creatine	{[amino(iminio)methyl](methyl)amino}acetate	InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)	C4H9N3O2	CVSVTCORWBXHQV-UHFFFAOYSA-N	131.13320	CN(CC([O-])=O)C(N)=[NH2+]				metacyc	CREATINE;	;formula	C4H9N3O2
chebi:108058				2-[2-[5-[(3,4-dimethylanilino)-oxomethyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoic acid ethyl ester		C25H29N3O5	451.516	WSTFXSAIFZIREN-UHFFFAOYSA-N	InChI=1S/C25H29N3O5/c1-6-32-24(30)17(5)33-20-10-8-7-9-19(20)22-21(16(4)26-25(31)28-22)23(29)27-18-12-11-14(2)15(3)13-18/h7-13,17,22H,6H2,1-5H3,(H,27,29)(H2,26,28,31)	CCOC(=O)C(C)OC1=CC=CC=C1C2C(=C(NC(=O)N2)C)C(=O)NC3=CC(=C(C=C3)C)C		chebi:33308		lincs	LSM-19435;	;formula	C25H29N3O5
chebi:130246				3-[4-[(6S,7S,8R)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]-N,N-dimethylbenzamide		461.554	NXDZZIAGJJMBGZ-CUYJMHBOSA-N	InChI=1S/C27H31N3O4/c1-28(2)26(33)21-8-4-7-20(13-21)17-9-11-18(12-10-17)25-22-14-29(27(34)19-5-3-6-19)15-24(32)30(22)23(25)16-31/h4,7-13,19,22-23,25,31H,3,5-6,14-16H2,1-2H3/t22-,23+,25+/m1/s1	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5CCC5	C27H31N3O4				lincs	LSM-41795;	;formula	C27H31N3O4
chebi:71684				(2S)-2-hydroxy-3,4-diketopentyl phosphate		212.09450	CC(=O)C(=O)[C@@H](O)COP(O)(O)=O	InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4,7H,2H2,1H3,(H2,9,10,11)/t4-/m0/s1	C5H9O7P	(2S)-2-hydroxy-3,4-dioxopentyl dihydrogen phosphate	DTZHMTDUIGHESZ-BYPYZUCNSA-N	(2S)-2-hydroxy-3,4-dioxopentyl phosphate		chebi:51869	chebi:35681		reaxys	22344264;	;formula	C5H9O7P
chebi:98017				N-[(1R,3R,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide		InChI=1S/C27H30F2N2O6/c28-17-1-3-22(29)16(9-17)13-30-25(33)12-19-11-21-20-10-18(31-27(34)15-5-7-35-8-6-15)2-4-23(20)37-26(21)24(14-32)36-19/h1-4,9-10,15,19,21,24,26,32H,5-8,11-14H2,(H,30,33)(H,31,34)/t19-,21-,24-,26+/m1/s1	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=C(C=CC(=C5)F)F	C27H30F2N2O6	UVPONYOZSFJNDG-UNMCOINBSA-N	516.535				lincs	LSM-9396;	;formula	C27H30F2N2O6
chebi:103626				1-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		577.757	InChI=1S/C30H51N5O6/c1-19(2)31-29(38)33-24-12-13-26-25(15-24)28(37)35(22(6)18-36)16-21(5)27(17-34(8)30(39)32-20(3)4)40-14-10-9-11-23(7)41-26/h12-13,15,19-23,27,36H,9-11,14,16-18H2,1-8H3,(H,32,39)(H2,31,33,38)/t21-,22+,23+,27+/m0/s1	C30H51N5O6	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	HPPNONYMLIWSNI-IILZIBOQSA-N		chebi:24995		lincs	LSM-14970;	;formula	C30H51N5O6
chebi:132729				triacylglycerol 43:4		TAG 43:4	C(C(OC(*)=O)COC(=O)*)OC(=O)*	TAG(43:4)	173.101	TG(43:4)	triacylglycerol(43:4)	C46H80O6	TG 43:4		chebi:17855		formula	C46H80O6
chebi:81671				(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate		Decaprenyl diphosphate	Decaprenyl pyrophosphate	3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38-decaen-1-yl diphosphate	(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl trihydrogen diphosphate	FSCYHDCTHRVSKN-DJNGBRKISA-N	omega, mono-trans,poly-cis-decaprenyl diphosphate	859.14530	omega,E, octa-Z-decaprenyl phosphate	InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39-	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O	C50H84O7P2		chebi:53043		kegg	C18321;	;metacyc	CPD-11984;	;formula	C50H84O7P2;	;lipid_maps_instance	LMPR03030011
chebi:130518				(1S)-1-(hydroxymethyl)-7-methoxy-2-[(3-methoxyphenyl)methyl]-N-propyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		506.638	InChI=1S/C29H38N4O4/c1-4-12-30-28(35)32-13-10-29(11-14-32)19-33(17-20-6-5-7-21(15-20)36-2)25(18-34)27-26(29)23-9-8-22(37-3)16-24(23)31-27/h5-9,15-16,25,31,34H,4,10-14,17-19H2,1-3H3,(H,30,35)/t25-/m1/s1	CCCNC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC(=CC=C5)OC	C29H38N4O4	ACQJDOUAMQFUKC-RUZDIDTESA-N				lincs	LSM-42067;	;formula	C29H38N4O4
chebi:125098				LSM-36560		C23H27N3O	JRBCRMRMHKTKPI-TYABSZSSSA-N	InChI=1S/C23H27N3O/c1-25(2)16-22(27)26-14-20-23(21(15-26)24-20)19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h3-13,20-21,23-24H,14-16H2,1-2H3/t20-,21+,23?	CN(C)CC(=O)N1C[C@@H]2C([C@H](C1)N2)C3=CC=C(C=C3)C=CC4=CC=CC=C4	361.481				lincs	LSM-36560;	;formula	C23H27N3O
chebi:31159				aceclofenac		MNIPYSSQXLZQLJ-UHFFFAOYSA-N	Clanza	PR-82/3	2-[(2,6-dichlorophenyl)amino]benzeneacetic acid carboxymethyl ester	OC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl	aceclofenacum	aceclofenaco	C16H13Cl2NO4	2-[(2,6-dichlorophenyl)amino]phenylacetoxyacetic acid	aceclofenac	glycolic acid [o-(2,6-dichloroanilino)phenyl]acetate ester	Cincofen	(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetoxy)acetic acid	Hifenac	2-[(2',6'-dichlorophenyl)amino]phenylacetoxyacetic acid	354.18500	InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)		chebi:33308	chebi:33709	chebi:23697	chebi:25384		wikipedia	Aceclofenac;	;lincs	LSM-5762;	;kegg	D01545;	;formula	C16H13Cl2NO4;	;cas	89796-99-6;	;patent	ES8404783	US4548952;	;pmid	23261744	22807412	23944964	11511027;	;reaxys	4884476
chebi:30664				cyclopentadiene		cyclopenta-1,3-diene	66.10114	InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2	C1C=CC=C1	pyropentylene	pentole	cyclopentadiene	C5H6	ZSWFCLXCOIISFI-UHFFFAOYSA-N	1,3-cyclopentadiene	HCp				cas	542-92-7;	;beilstein	471171;	;gmelin	1311;	;formula	C5H6
chebi:95960				(2S,3S)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C25H37N3O5/c1-17-13-28(18(2)16-29)25(31)22-11-21(6-5-19(3)30)12-26-24(22)33-23(17)15-27(4)14-20-7-9-32-10-8-20/h11-12,17-20,23,29-30H,7-10,13-16H2,1-4H3/t17-,18+,19-,23+/m0/s1	459.579	AEYCXANGZGGWKX-QPXQOZNCSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@@H]1CN(C)CC3CCOCC3)[C@H](C)CO	C25H37N3O5		chebi:35618		lincs	LSM-7339;	;formula	C25H37N3O5
chebi:20662				5beta-campestane		(24R)-5beta-ergostane	C28H50	InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,27+,28-/m1/s1	[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@@H](C)C(C)C	386.69660	5beta-campestane	WAAWMJYYKITCGF-WNWGVQQNSA-N		chebi:35518		beilstein	6793090;	;formula	C28H50
chebi:119305				LSM-30754		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@@H](C)C(C)C)C4=CC=CC=C4N2C)[C@H](C)CO	InChI=1S/C32H44N4O4/c1-20(2)23(5)33-32(39)34(6)17-28-21(3)16-36(22(4)18-37)31(38)30-29(25-13-9-8-12-24(25)19-40-28)26-14-10-11-15-27(26)35(30)7/h8-15,20-23,28,37H,16-19H2,1-7H3,(H,33,39)/t21-,22-,23+,28-/m1/s1	BIOSPGAGQAHCPR-SQVYLTPJSA-N	C32H44N4O4	548.717		chebi:46867		lincs	LSM-30754;	;formula	C32H44N4O4
chebi:26828				sulfolipid I		2417.90700	VVUBWEWWCKPWSI-XCRVQMKQSA-N	InChI=1S/C148H286O20S/c1-29-33-37-41-45-49-53-57-61-62-66-70-74-78-82-109(5)86-110(6)87-111(7)88-112(8)89-115(11)94-120(16)100-126(22)105-131(27)145(156)162-108-136-139(153)141(166-146(157)132(28)106-127(23)101-122(18)96-117(13)91-114(10)93-119(15)98-124(20)103-129(25)134(150)84-80-76-72-68-64-59-55-51-47-43-39-35-31-3)143(165-137(151)85-81-77-73-69-65-60-56-52-48-44-40-36-32-4)148(164-136)167-147-142(168-169(158,159)160)140(154)138(152)135(163-147)107-161-144(155)130(26)104-125(21)99-121(17)95-116(12)90-113(9)92-118(14)97-123(19)102-128(24)133(149)83-79-75-71-67-63-58-54-50-46-42-38-34-30-2/h109-136,138-143,147-150,152-154H,29-108H2,1-28H3,(H,158,159,160)/t109-,110-,111-,112-,113+,114+,115-,116-,117-,118+,119+,120-,121-,122-,123+,124+,125-,126-,127-,128+,129+,130-,131-,132-,133+,134+,135+,136+,138+,139+,140-,141-,142+,143+,147+,148+/m0/s1	C148H286O20S	6-O-[(2S,4S,6S,8S,10R,12R,14R,16R,17R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-2-O-sulfo-alpha-D-glucopyranosyl 3-O-[(2S,4S,6S,8S,10R,12R,14R,16R,17R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-6-O-[(2S,4S,6S,8S,10S,12S,14S,16S)-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-2-O-hexadecanoyl-alpha-D-glucopyranoside	CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H]1O	2-Palmitoyl-3-phthioceranoyl-6,6'-bis(hydroxyphthioceranoyl) trehalose-2'-sulfate		chebi:26829		cas	53580-08-8;	;formula	C148H286O20S
chebi:130938				LSM-42486		PPQNLGLVWDESKN-PZXVYJQKSA-N	InChI=1S/C29H35N3O5/c1-31-15-14-23-12-13-25(35-3)26(37-23)19-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23+,25-,26-/m1/s1	CN1CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	505.606	C29H35N3O5		chebi:24995		lincs	LSM-42486;	;formula	C29H35N3O5
chebi:104945				N-(6-bicyclo[3.2.0]hept-3-enylideneamino)-2,4-dinitroaniline		C13H12N4O4	C1C=CC2C1CC2=NNC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]	GCEQJUADWFNJDR-UHFFFAOYSA-N	288.259	InChI=1S/C13H12N4O4/c18-16(19)9-4-5-11(13(7-9)17(20)21)14-15-12-6-8-2-1-3-10(8)12/h1,3-5,7-8,10,14H,2,6H2				lincs	LSM-16308;	;formula	C13H12N4O4
chebi:30045				divanadium pentaoxide		divanadium pentaoxide	O=[V](=O)O[V](=O)=O	181.88000	O5V2	GNTDGMZSJNCJKK-UHFFFAOYSA-N	InChI=1S/5O.2V	V2O5	vanadium(V) oxide				cas	1314-62-1;	;kegg	C19308;	;gmelin	82259;	;formula	O5V2
chebi:95518				4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		FGMBKJAJBFHUEJ-SGQNLQFHSA-N	InChI=1S/C32H35N3O5/c1-22-18-35(23(2)21-36)31(37)28-16-26(11-7-10-24-8-5-4-6-9-24)17-33-30(28)40-29(22)20-34(3)19-25-12-14-27(15-13-25)32(38)39/h4-6,8-9,12-17,22-23,29,36H,10,18-21H2,1-3H3,(H,38,39)/t22-,23-,29+/m1/s1	541.639	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	C32H35N3O5		chebi:22723		lincs	LSM-6897;	;formula	C32H35N3O5
chebi:245199				2,2':6',2''-terpyridine		1(2),2(2):2(6),3(2)-terpyridine	2,2',2''-Tripyridyl	Tripyridine	alpha,alpha',alpha''-Terpyridine	233.26790	InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H	terpy	2,2',2''-Terpyridyl	[2,2';6',2'']Terpyridine	alpha,alpha',alpha''-Tripyridyl	2,2',2''-Tripyridine	DRGAZIDRYFYHIJ-UHFFFAOYSA-N	Tripyridyl	2,2',2''-Terpyridine	2,6-Bis(2-pyridyl)pyridine	C15H11N3	2,2':6',2''-terpyridine	c1ccc(nc1)-c1cccc(n1)-c1ccccn1	2,6-di(pyridin-2-yl)pyridine				cas	1148-79-4;	;beilstein	11199;	;formula	C15H11N3
chebi:128861				N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		542.711	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	C30H46N4O5	InChI=1S/C30H46N4O5/c1-20-17-34(21(2)19-35)29(37)25-16-24(31-28(36)22-10-6-4-7-11-22)14-15-26(25)39-27(20)18-33(3)30(38)32-23-12-8-5-9-13-23/h14-16,20-23,27,35H,4-13,17-19H2,1-3H3,(H,31,36)(H,32,38)/t20-,21-,27-/m1/s1	BPHDJJLUUFUQJF-LGVUCKNBSA-N				lincs	LSM-40413;	;formula	C30H46N4O5
chebi:34791				Hexylcaine		CC(CNC1CCCCC1)OC(=O)c1ccccc1	C16H23NO2	InChI=1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3	DKLKMKYDWHYZTD-UHFFFAOYSA-N	261.360	Hexylcaine		chebi:36054		cas	532-77-4;	;lincs	LSM-1954;	;kegg	C14172;	;formula	C16H23NO2
chebi:27131				trimethylarsine oxide		136.02456	JWOWJQPAYGEFFK-UHFFFAOYSA-N	C[As](C)(C)=O	C3H9AsO	trimethylarsane oxide	InChI=1S/C3H9AsO/c1-4(2,3)5/h1-3H3	trimethylarsine oxide	(CH3)3As=O				cas	4964-14-1;	;beilstein	1734788;	;gmelin	164299;	;formula	C3H9AsO;	;um-bbd_compid	c0754
chebi:117409				2-[(1R,3R,4aR,9aS)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclopentylacetamide		C26H31N3O5	MCJXNBRGFCMFNB-YTAKYCMFSA-N	465.542	C1CCC(C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5	InChI=1S/C26H31N3O5/c30-15-23-25-21(13-19(33-23)14-24(31)27-16-8-4-5-9-16)20-12-18(10-11-22(20)34-25)29-26(32)28-17-6-2-1-3-7-17/h1-3,6-7,10-12,16,19,21,23,25,30H,4-5,8-9,13-15H2,(H,27,31)(H2,28,29,32)/t19-,21-,23-,25+/m1/s1				lincs	LSM-28858;	;formula	C26H31N3O5
chebi:96749				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)N=N2)[C@@H](C)CO	InChI=1S/C23H35N5O5S/c1-17-7-9-21(10-8-17)34(31,32)26(4)14-22-18(2)12-28(19(3)15-29)23(30)6-5-11-27-13-20(16-33-22)24-25-27/h7-10,13,18-19,22,29H,5-6,11-12,14-16H2,1-4H3/t18-,19+,22-/m1/s1	C23H35N5O5S	493.621	DGDOMSZWPVXBGZ-XQBPLPMBSA-N		chebi:24995		lincs	LSM-8128;	;formula	C23H35N5O5S
chebi:94122				4-(3-fluoroanilino)-4-oxobutanoic acid		211.190	C1=CC(=CC(=C1)F)NC(=O)CCC(=O)O	C10H10FNO3	InChI=1S/C10H10FNO3/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(14)15/h1-3,6H,4-5H2,(H,12,13)(H,14,15)	DEMYDUHFZZUBGL-UHFFFAOYSA-N		chebi:13248		lincs	LSM-4731;	;formula	C10H10FNO3
chebi:93970				2-ethoxybenzoic acid [5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-3-pyrazolyl] ester		InChI=1S/C26H24N2O5S/c1-4-32-23-13-9-8-12-22(23)26(29)33-25-24(34(30,31)21-16-14-18(2)15-17-21)19(3)27-28(25)20-10-6-5-7-11-20/h5-17H,4H2,1-3H3	C26H24N2O5S	CCOC1=CC=CC=C1C(=O)OC2=C(C(=NN2C3=CC=CC=C3)C)S(=O)(=O)C4=CC=C(C=C4)C	476.546	VTWDXACUUMBIDM-UHFFFAOYSA-N				lincs	LSM-4554;	;formula	C26H24N2O5S
chebi:120396				N-[3-(1-azepanyl)propyl]-1-ethylsulfonyl-4-piperidinecarboxamide		CCS(=O)(=O)N1CCC(CC1)C(=O)NCCCN2CCCCCC2	GTUGDLCELKWUBX-UHFFFAOYSA-N	C17H33N3O3S	359.529	InChI=1S/C17H33N3O3S/c1-2-24(22,23)20-14-8-16(9-15-20)17(21)18-10-7-13-19-11-5-3-4-6-12-19/h16H,2-15H2,1H3,(H,18,21)		chebi:48592		lincs	LSM-31839;	;formula	C17H33N3O3S
chebi:127463				1-[(1S,2aR,8bR)-1-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone		420.502	C1COCCC1C(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C52	InChI=1S/C25H28N2O4/c28-16-22-24-19-8-4-5-9-20(19)26(25(30)18-10-12-31-13-11-18)15-21(24)27(22)23(29)14-17-6-2-1-3-7-17/h1-9,18,21-22,24,28H,10-16H2/t21-,22+,24+/m0/s1	QALVRHUHRKABFC-WMTXJRDZSA-N	C25H28N2O4				lincs	LSM-39021;	;formula	C25H28N2O4
chebi:110941				1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		584.748	C32H48N4O6	InChI=1S/C32H48N4O6/c1-22-19-36(23(2)21-37)31(38)28-18-26(34(4)5)13-16-29(28)42-24(3)10-8-9-17-41-30(22)20-35(6)32(39)33-25-11-14-27(40-7)15-12-25/h11-16,18,22-24,30,37H,8-10,17,19-21H2,1-7H3,(H,33,39)/t22-,23+,24-,30-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC	IYJPIDGCXVWPNR-UTSVKBTJSA-N		chebi:24995		lincs	LSM-22385;	;formula	C32H48N4O6
chebi:68555				5-sulfosalicylic acid		2-hydroxy-5-sulfobenzoic acid	Sulfosalicylic acid	YCPXWRQRBFJBPZ-UHFFFAOYSA-N	OC(=O)c1cc(ccc1O)S(O)(=O)=O	C7H6O6S	InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)	218.18400		chebi:33555	chebi:22723		wikipedia	5-Sulfosalicylic_acid;	;kegg	C16199;	;hmdb	HMDB11725;	;formula	C7H6O6S;	;cas	97-05-2;	;reaxys	650741;	;pmid	22770225
chebi:30634				molybdenum tetrachloride		Cl[Mo](Cl)(Cl)Cl	InChI=1S/4ClH.Mo/h4*1H;/q;;;;+4/p-4	tetrachloridomolybdenum	molybdenum(IV) chloride	MoCl4	molybdenum tetrachloride	OYMJNIHGVDEDFX-UHFFFAOYSA-J	237.75080	[MoCl4]	molybdenum(4+) chloride	Cl4Mo				cas	13320-71-3;	;gmelin	2465;	;molbase	517;	;formula	Cl4Mo
chebi:78306				ambrein		428.73330	C\\C(CCC1C(=C)CCCC1(C)C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C	1-(6-(2,2-Dimethyl-6-methylenecyclohexyl)-4-methylhex-3-enyl)decahydro-2,5,5,8a-tetramethyl-2-naphthol	(1R,2R,4aS,8aS)-1-{(3E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-en-1-yl}-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol	InChI=1S/C30H52O/c1-22(15-16-24-23(2)13-10-18-27(24,3)4)12-9-14-26-29(7)20-11-19-28(5,6)25(29)17-21-30(26,8)31/h12,24-26,31H,2,9-11,13-21H2,1,3-8H3/b22-12+/t24?,25-,26+,29-,30+/m0/s1	C30H52O	BIADSXOKHZFLSN-YUOBBQQMSA-N		chebi:26878		wikipedia	Ambrein;	;agr	IND44599608;	;formula	C30H52O;	;cas	473-03-0;	;pmid	11758796	9533428	1809819	1479744;	;reaxys	3655411
chebi:44736				N-(2-aminoethyl)butane-1,4-diamine		N-(2-aminoethyl)butane-1,4-diamine	N-(2-aminoethyl)-1,4-butanediamine	C6H17N3	131.21940	InChI=1S/C6H17N3/c7-3-1-2-5-9-6-4-8/h9H,1-8H2	N-(2-aminoethyl)-1,4-diaminobutane	VRPPEXGZBZBARW-UHFFFAOYSA-N	NCCCCNCCN	1-(AMINOETHYL)AMINO-4-AMINOBUTANE				cas	35513-87-2;	;beilstein	2321894;	;pdbechem	P24;	;gmelin	1006195;	;formula	C6H17N3
chebi:95149				6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one		CN1CCC2=CC3=C(C(=C2[C@@H]1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3	413.421	AKNNEGZIBPJZJG-QNSVNVJESA-N	C22H23NO7	InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18?/m1/s1				lincs	LSM-6422;	;formula	C22H23NO7
chebi:69599				Methylpendolmycin		(2S,5S)-2-[(2S)-2-Butanyl]-5-(hydroxymethyl)-1-methyl-9-(2-methyl-3-buten-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one	C23H33N3O2	DALRIICDQKRRFF-HTZUNMPGSA-N	[H][C@@]1([C@@H](C)CC)N(C)c2ccc(c3[nH]cc(C[C@@H](CO)NC1=O)c23)C(C)(C)C=C	383.52700	InChI=1S/C23H33N3O2/c1-7-14(3)21-22(28)25-16(13-27)11-15-12-24-20-17(23(4,5)8-2)9-10-18(19(15)20)26(21)6/h8-10,12,14,16,21,24,27H,2,7,11,13H2,1,3-6H3,(H,25,28)/t14-,16-,21-/m0/s1				chemidplus	0138590600;	;formula	C23H33N3O2;	;pmid	21977916
chebi:60069				dipropyl phthalate		Di-n-propylphthalate	MQHNKCZKNAJROC-UHFFFAOYSA-N	InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3	Phthalic acid di-n-propyl ester	1,2-benzenedicarboxylic acid dipropyl ester	di-n-propyl phthalate	Dipropyl phthalate	250.29030	Phthalic acid, dipropyl ester	DPP	CCCOC(=O)c1ccccc1C(=O)OCCC	dipropyl benzene-1,2-dicarboxylate	C14H18O4		chebi:35484		beilstein	2332522;	;kegg	C14469;	;formula	C14H18O4;	;gmelin	2290619;	;cas	131-16-8;	;reaxys	2332522;	;pmid	21740974
chebi:59566				N-[4-(4-nitrophenylphospho)butanoyl]alanine		KBXXIYHMPQZHCH-UHFFFAOYSA-N	CC(NC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O	InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)	N-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}alanine	C13H17N2O8P	360.25640				formula	C13H17N2O8P
chebi:38264				2-amino-3-methylpentanoic acid		131.17296	AGPKZVBTJJNPAG-UHFFFAOYSA-N	InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)	CCC(C)C(N)C(O)=O	C6H13NO2	2-amino-3-methylpentanoic acid		chebi:22918	chebi:33704		cas	443-79-8;	;kegg	C16434;	;reaxys	1721790;	;formula	C6H13NO2;	;pmid	10944265
chebi:104292				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		InChI=1S/C26H39N3O6/c1-6-24(30)29-14-17(2)23(33-5)15-28(4)26(32)21-8-7-20(13-22(21)35-16-18(29)3)27-25(31)19-9-11-34-12-10-19/h7-8,13,17-19,23H,6,9-12,14-16H2,1-5H3,(H,27,31)/t17-,18+,23+/m0/s1	489.605	C26H39N3O6	CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@H]1C)C)OC)C	MDHLDPDUZLKUJE-YZZKKUAISA-N		chebi:24995		lincs	LSM-15657;	;formula	C26H39N3O6
chebi:32539				daunosamine		3-Amino-2,3,6-trideoxy-L-lyxo-hexose	3-amino-2,3,6-trideoxy-L-lyxo-hexose	[H]C([H])(C=O)[C@]([H])(N)[C@]([H])(O)[C@]([H])(C)O	147.17236	WPJRFCZKZXBUNI-HCWXCVPCSA-N	InChI=1S/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/t4-,5-,6+/m0/s1	C6H13NO3				cas	26548-47-0;	;formula	C6H13NO3
chebi:123579				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxanyl]-2-pyrazinecarboxamide		CC1=CC=C(C=C1)S(=O)(=O)NCC[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=NC=CN=C3	434.511	C20H26N4O5S	InChI=1S/C20H26N4O5S/c1-14-2-5-16(6-3-14)30(27,28)23-9-8-15-4-7-17(19(13-25)29-15)24-20(26)18-12-21-10-11-22-18/h2-3,5-6,10-12,15,17,19,23,25H,4,7-9,13H2,1H3,(H,24,26)/t15-,17-,19-/m1/s1	DDPFGBWVBZCTOM-SZVBFZGTSA-N				lincs	LSM-35021;	;formula	C20H26N4O5S
chebi:114510				3-(4-chlorophenyl)-N-cyclopropyl-1-methyl-5-thieno[2,3-c]pyrazolecarboxamide		InChI=1S/C16H14ClN3OS/c1-20-16-12(8-13(22-16)15(21)18-11-6-7-11)14(19-20)9-2-4-10(17)5-3-9/h2-5,8,11H,6-7H2,1H3,(H,18,21)	C16H14ClN3OS	OVFFUPYXBPPPPB-UHFFFAOYSA-N	331.821	CN1C2=C(C=C(S2)C(=O)NC3CC3)C(=N1)C4=CC=C(C=C4)Cl				lincs	LSM-25971;	;formula	C16H14ClN3OS
chebi:62823				2-bromo-2-(bromomethyl)pentanedinitrile		Methyldibromo glutaronitrile	1-Bromo-1-(bromomethyl)-1,3-propanedicarbonitrile	265.93300	C6H6Br2N2	InChI=1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2	MDGN	2-Bromo-2-bromomethylglutaronitrile	Methyldibromoglutaronitrile	BrCC(Br)(CCC#N)C#N	Bromothalonil	DHVLDKHFGIVEIP-UHFFFAOYSA-N	2-bromo-2-(bromomethyl)pentanedinitrile	2-Bromo-2-(bromomethyl)glutaronitrile	1,2-Dibromo-2,4-dicyanobutane		chebi:80291		cas	35691-65-7;	;patent	EP1188377	CN101595876	CN101642109	CN101617668	CN101595879;	;pmid	21144344	21332463	21325848	21317857	20233547	19883218	21616561	19457305	19470301	19321115	19426617	20940038	21569742;	;formula	C6H6Br2N2;	;reaxys	1930600
chebi:31552				Epristeride		Epristeride	C25H37NO3				cas	119169-78-7;	;kegg	D01134;	;formula	C25H37NO3
chebi:123539				1-(2,5-difluorophenyl)-3-[(2R,3R,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]urea		C24H25F2N3O4	457.471	VFYUOAWVFXISPO-DWLFOUALSA-N	InChI=1S/C24H25F2N3O4/c25-17-5-7-19(26)21(11-17)28-24(32)27-20-8-6-18(33-22(20)14-30)12-23(31)29-10-9-15-3-1-2-4-16(15)13-29/h1-8,11,18,20,22,30H,9-10,12-14H2,(H2,27,28,32)/t18-,20+,22-/m0/s1	C1CN(CC2=CC=CC=C21)C(=O)C[C@@H]3C=C[C@H]([C@@H](O3)CO)NC(=O)NC4=C(C=CC(=C4)F)F				lincs	LSM-34981;	;formula	C24H25F2N3O4
chebi:93208				(2S)-4-(2,6-difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylpiperazine		IQOHQKZRPPEHQS-ZDUSSCGKSA-N	C19H20F2N2O6S2	InChI=1S/C19H20F2N2O6S2/c1-13-12-22(31(26,27)19-15(20)3-2-4-16(19)21)7-8-23(13)30(24,25)14-5-6-17-18(11-14)29-10-9-28-17/h2-6,11,13H,7-10,12H2,1H3/t13-/m0/s1	474.502	C[C@H]1CN(CCN1S(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=C(C=CC=C4F)F		chebi:35358		lincs	LSM-3540;	;formula	C19H20F2N2O6S2
chebi:34193				2-(\{4-[bis(2-chloroethyl)amino]-2-methylphenyl\}diazenyl)benzoic acid		JRQFCUCILBFUNR-QURGRASLSA-N	InChI=1S/C18H19Cl2N3O2/c1-13-12-14(23(10-8-19)11-9-20)6-7-16(13)21-22-17-5-3-2-4-15(17)18(24)25/h2-7,12H,8-11H2,1H3,(H,24,25)/b22-21+	2-(4-bis(2-chloroethyl)amino-2-methyl)phenylazobenzoic acid	CB 1414	380.26788	4'-(di-2''-chloroethylamino)-2'-methylazobenzene-2-carboxylic acid	2-({4-[bis(2-chloroethyl)amino]-2-methylphenyl}diazenyl)benzoic acid	4-(N,N-di-2''-chloroethylamino)-2-methyl-2'-carboxyazobenzene	Azo-mustard	Cc1cc(ccc1\\N=N\\c1ccccc1C(O)=O)N(CCCl)CCCl	2'-carboxy-2-methylphenylazo nitrogen mustard	2'-Carboxy-4-[bis(2-chloroethyl)amino]-2-methylazobenzene	C18H19Cl2N3O2				cas	4213-40-5;	;kegg	C14626;	;formula	C18H19Cl2N3O2
chebi:64838				1D-myo-inositol 6-phosphate		1D-myo-inositol 6-(dihydrogen phosphate)	D-myo-inositol (6)-phosphate	InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3-,4+,5-,6-/m1/s1	I6P	Ins(6)P	INAPMGSXUVUWAF-XCMZKKERSA-N	260.13580	D-myo-inositol (6)-monophosphate	Ins6P	O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H]1O	C6H13O9P	(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl dihydrogen phosphate		chebi:25446		metacyc	CPD-6702;	;reaxys	2622080;	;formula	C6H13O9P;	;pmid	1530577	17439666
chebi:74556				1-heptadecanoyl-2-oleoyl-sn-glycero-3-phosphate(2-)		InChI=1S/C38H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,41,42,43)/p-2/b19-17-/t36-/m1/s1	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	686.93930	(2R)-3-(heptadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl phosphate	1-heptadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate	1-heptadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate(2-)	C38H71O8P	1-C17:0-2-C18:1(omega-9)-phosphatidate	NSSGSPXMZNTFGQ-QJEXQQAGSA-L		chebi:58608		formula	C38H71O8P
chebi:41981		chebi:41979	chebi:29373		dideuterium oxide		20.02760	DEUTERATED WATER	D2O	dideuterium oxide	schweres Wasser	((2)H2)water	deuterium oxide	InChI=1S/H2O/h1H2/i/hD2	[OD2]	[2H]O[2H]	heavy water	Deuteriumoxid	XLYOFNOQVPJJNP-ZSJDYOACSA-N		chebi:15377		cas	7789-20-0;	;pdbechem	DOD;	;gmelin	97;	;molbase	1647;	;formula	D2O	20.02760
chebi:70954				N-(2-hydroxyoctacosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine		MMXDHXXKUJLSPP-YZIFOBIISA-N	InChI=1S/C50H101N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-33-36-39-42-49(54)50(55)51-47(45-59-60(56,57)58-44-43-52(4,5)6)48(53)41-38-35-32-30-27-28-31-34-37-40-46(2)3/h38,41,46-49,53-54H,7-37,39-40,42-45H2,1-6H3,(H-,51,55,56,57)/b41-38+/t47-,48+,49?/m0/s1	873.31990	CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	C50H101N2O7P		chebi:70775		formula	C50H101N2O7P
chebi:17348		chebi:12991		D-aldohexose 6-phosphate		C6H13O9P	D-glycero-hexose 6-(dihydrogen phosphate)	6-O-phosphono-D-glycero-hexose		chebi:2559		formula	C6H13O9P
chebi:40438				beta-D-arabinofuranose 5-phosphate		O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O	InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5-/m1/s1	230.10980	KTVPXOYAKDPRHY-SQOUGZDYSA-N	beta-D-arabinofuranose 5-(dihydrogen phosphate)	C5H11O8P	5-O-phosphono-beta-D-arabinofuranose				pdbechem	ABF;	;reaxys	2215879;	;formula	C5H11O8P
chebi:105170				5-nitro-N-[4-(2-oxazolo[4,5-b]pyridinyl)phenyl]-2-furancarboxamide		C1=CC2=C(N=C1)N=C(O2)C3=CC=C(C=C3)NC(=O)C4=CC=C(O4)[N+](=O)[O-]	InChI=1S/C17H10N4O5/c22-16(13-7-8-14(25-13)21(23)24)19-11-5-3-10(4-6-11)17-20-15-12(26-17)2-1-9-18-15/h1-9H,(H,19,22)	C17H10N4O5	KPPHBMOZKRLTCW-UHFFFAOYSA-N	350.286				lincs	LSM-16533;	;formula	C17H10N4O5
chebi:132137				(R)-demethyl-4-deoxygadusol		OWHGXOODGNBQRG-SSDOTTSWSA-N	174.152	C1(C[C@](CC(=C1O)O)(CO)O)=O	InChI=1S/C7H10O5/c8-3-7(12)1-4(9)6(11)5(10)2-7/h8-9,11-12H,1-3H2/t7-/m1/s1	C7H10O5		chebi:48953	chebi:51689		pmid	25965179;	;formula	C7H10O5;	;metacyc	CPD-18773
chebi:65983				guangsangon L		476.47470	5-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxybenzaldehyde	C27H24O8	QCPFZAFDSWGNMR-YZIHRLCOSA-N	InChI=1S/C27H24O8/c1-13-6-20(17-4-2-15(29)9-23(17)32)26(27(35)18-5-3-16(30)10-24(18)33)21(7-13)19-8-14(12-28)22(31)11-25(19)34/h2-5,7-12,20-21,26,29-34H,6H2,1H3/t20-,21+,26-/m1/s1	CC1=C[C@H]([C@@H]([C@H](C1)c1ccc(O)cc1O)C(=O)c1ccc(O)cc1O)c1cc(C=O)c(O)cc1O		chebi:76224	chebi:22698		pmid	15467233;	;formula	C27H24O8;	;reaxys	9886201
chebi:52166				hydrabamine		596.97100	XGIHQYAWBCFNPY-AZOCGYLKSA-N	N,N'-di[abieta-8(14),9(11),12-trien-18-yl]ethane-1,2-diamine	[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)CNCCNC[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C(C)C	C42H64N2	InChI=1S/C42H64N2/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3/t37-,38-,39-,40-,41+,42+/m0/s1				cas	125-92-8;	;formula	C42H64N2
chebi:82605				1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate)(3-)		1,2-dibutanoyl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate)(3-)	InChI=1S/C17H32O16P2/c1-3-5-10(18)29-7-9(31-11(19)6-4-2)8-30-35(27,28)33-17-14(22)12(20)13(21)16(15(17)23)32-34(24,25)26/h9,12-17,20-23H,3-8H2,1-2H3,(H,27,28)(H2,24,25,26)/p-3/t9-,12-,13-,14-,15-,16+,17-/m1/s1	CCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC	C17H29O16P2	1,2-dibutyryl-sn-glycero-3-phospho-(1-D-myo-inositol-5'-phosphate)	551.35170	(2R)-2,3-bis(butyryloxy)propyl (1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonatooxy)cyclohexyl phosphate	NKJZZWLREOAJGO-FBVWBLDGSA-K	PIP[5'](4:0/4:0)		chebi:57795		pmid	15247229;	;formula	C17H29O16P2
chebi:69301				Paecilocin B, (rel)-		InChI=1S/C18H28O4/c1-4-5-6-7-8-9-13-18(21-3)14-11-10-12-15(19)16(14)17(20-2)22-18/h10-12,17,19H,4-9,13H2,1-3H3/t17-,18-/m0/s1	CCCCCCCC[C@]1(OC)O[C@H](OC)c2c(O)cccc12	VKMFJAVAGSMZBP-ROUUACIJSA-N	rel-(1S,3S)-1,3-Dimethoxy-1-octyl-1,3-dihydro-2-benzofuran-4-ol	308.41250	C18H28O4				pmid	21744790;	;formula	C18H28O4
chebi:130038				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		YNYUVEOCZHZCOQ-YTZAWJCFSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	536.624	InChI=1S/C28H36N6O5/c1-17-13-34(18(2)16-35)27(36)22-7-6-8-23(30-28(37)31-25-19(3)32-39-20(25)4)26(22)38-24(17)15-33(5)14-21-9-11-29-12-10-21/h6-12,17-18,24,35H,13-16H2,1-5H3,(H2,30,31,37)/t17-,18+,24+/m1/s1	C28H36N6O5		chebi:35618		lincs	LSM-41589;	;formula	C28H36N6O5
chebi:49002		chebi:49001	chebi:44544		N-acetyl-L-citrulline		WMQMIOYQXNRROC-LURJTMIESA-N	InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/t6-/m0/s1	(2S)-2-(acetylamino)-5-[(aminocarbonyl)amino]pentanoic acid	N(2)-acetyl-N(5)-carbamoyl-L-ornithine	CC(=O)N[C@@H](CCCNC(N)=O)C(O)=O	C8H15N3O4	(2S)-2-acetamido-5-(carbamoylamino)pentanoic acid	217.22252	(S)-2-ACETAMIDO-5-UREIDOPENTANOIC ACID		chebi:49006	chebi:21545		drugbank	DB02368;	;pdbechem	OLN;	;kegg	C15532;	;formula	C8H15N3O4	217.22252
chebi:104066				N-(5-methyl-4,5-dihydrothiazol-2-yl)-3-nitrobenzamide		C11H11N3O3S	265.290	CC1CN=C(S1)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-]	InChI=1S/C11H11N3O3S/c1-7-6-12-11(18-7)13-10(15)8-3-2-4-9(5-8)14(16)17/h2-5,7H,6H2,1H3,(H,12,13,15)	ABXKIZOXAIJTAX-UHFFFAOYSA-N				lincs	LSM-15424;	;formula	C11H11N3O3S
chebi:89238				1-alpha-linolenoyl-2-[(5Z,8Z,11Z)-icosatrienoyl]-sn-glycerol		1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]-sn-glycerol	DG(38:6)	Diacylglycerol(18:3n3/20:3n9)	Diacylglycerol(18:3w3/20:3w9)	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21-22,24,28,30,39,42H,3-5,7,9-11,13,15-16,20,23,25-27,29,31-38H2,1-2H3/b8-6-,14-12-,19-17-,21-18-,24-22-,30-28-/t39-/m0/s1	Diacylglycerol(18:3/20:3)	DAG(18:3n3/20:3n9)	DG(18:3(9Z,12Z,15Z)/20:3(5Z,8Z,11Z)/0:0)	Diacylglycerol(38:6)	DG(18:3/20:3)	XPXCMAYRPSSBKG-VRRKQHPASA-N	640.977	DAG(18:3w3/20:3w9)	C(CCC(O[C@@H](CO)COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)=O)/C=C\\C/C=C\\C/C=C\\CCCCCCCC	1-[(9Z,12Z,15Z)-octadecatrienoyl]-2-[(5Z,8Z,11Z)-icosatrienoyl]-sn-glycerol	DAG(38:6)	DG(18:3n3/20:3n9)	DG(18:3w3/20:3w9)	DAG(18:3/20:3)	C41H68O5	(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate		chebi:85703	chebi:17815		hmdb	HMDB07313;	;pmid	20671299	25880480;	;formula	C41H68O5
chebi:89526				2,4-Dimethylfuran		2,4-dimethylfuran	AABTWRKUKUPMJG-UHFFFAOYSA-N	96.127	C6H8O	CC=1C=C(C)OC1	2,4-Dimethyl-Furan	InChI=1S/C6H8O/c1-5-3-6(2)7-4-5/h3-4H,1-2H3				cas	3710-43-8;	;hmdb	HMDB32965;	;pmid	24421258;	;formula	C6H8O
chebi:113748				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1-methyl-4-imidazolesulfonamide		C28H34F3N5O5S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	InChI=1S/C28H34F3N5O5S/c1-18-12-36(19(2)16-37)27(38)22-6-5-7-23(33-42(39,40)25-15-35(4)17-32-25)26(22)41-24(18)14-34(3)13-20-8-10-21(11-9-20)28(29,30)31/h5-11,15,17-19,24,33,37H,12-14,16H2,1-4H3/t18-,19+,24+/m1/s1	DXKOHZBEBBERNQ-IMWIBFENSA-N	609.662		chebi:35358		lincs	LSM-25180;	;formula	C28H34F3N5O5S
chebi:124025				N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		605.788	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC	C31H47N3O7S	InChI=1S/C31H47N3O7S/c1-22-19-34(23(2)21-35)31(36)28-18-25(32(4)5)11-16-29(28)41-24(3)10-8-9-17-40-30(22)20-33(6)42(37,38)27-14-12-26(39-7)13-15-27/h11-16,18,22-24,30,35H,8-10,17,19-21H2,1-7H3/t22-,23+,24-,30-/m1/s1	OKIGVZMNGZVCJM-UTSVKBTJSA-N		chebi:24995		lincs	LSM-35467;	;formula	C31H47N3O7S
chebi:9493				tetrahymanol		428.73330	gammaceran-3beta-ol	BFNSRKHIVITRJP-VJBYBJRLSA-N	C30H52O	[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C	Tetrahymanol	InChI=1S/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1	gammaceran-21alpha-ol	tetrahymanol				cas	2130-17-8;	;kegg	C06083;	;formula	C30H52O;	;lipid_maps_instance	LMPR0106210001
chebi:111097				4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C33H46F3N3O5/c1-23-19-39(24(2)22-40)32(42)28-18-27(37-31(41)15-16-33(34,35)36)13-14-29(28)44-25(3)10-8-9-17-43-30(23)21-38(4)20-26-11-6-5-7-12-26/h5-7,11-14,18,23-25,30,40H,8-10,15-17,19-22H2,1-4H3,(H,37,41)/t23-,24+,25-,30-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	OMPYFAIFRLVIFJ-FJRSXGRASA-N	621.732	C33H46F3N3O5		chebi:24995		lincs	LSM-22540;	;formula	C33H46F3N3O5
chebi:118555				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]-2-methoxyacetamide		328.405	DVRCOHXMQROJRA-MJBXVCDLSA-N	C16H28N2O5	InChI=1S/C16H28N2O5/c1-22-11-15(20)17-13-6-5-12(23-14(13)10-19)9-16(21)18-7-3-2-4-8-18/h12-14,19H,2-11H2,1H3,(H,17,20)/t12-,13+,14-/m0/s1	COCC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CC(=O)N2CCCCC2				lincs	LSM-30004;	;formula	C16H28N2O5
chebi:51164				lisuride		lisuridum	BKRGVLQUQGGVSM-KBXCAEBGSA-N	C20H26N4O	[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CN2C)NC(=O)N(CC)CC)c34	lisuride	lisurida	1,1-diethyl-3-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea	N'-((8alpha)-9,10-Didehydro-6-methylergolin-8-yl)-N,N-diethylurea	InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1	338.44660		chebi:29347		beilstein	4716660;	;drugbank	DB00589;	;formula	C20H26N4O;	;cas	18016-80-3
chebi:89412				PC(18:3(9Z,12Z,15Z)/P-18:1(9Z))		InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-23,36,39,43H,6-8,10,12-14,16,18-19,24-35,37-38,40-42H2,1-5H3/b11-9-,17-15-,22-20-,23-21-,39-36-	trimethyl[2-({2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato}oxy)ethyl]azanium	PC(36:4)	Lecithin	Phosphatidylcholine(18:3w3/18:1w9)	Phosphatidylcholine(36:4)	VKZKYJFORUZUEF-IEHHMJAHSA-N	GPCho(18:3n3/18:1n9)	C(C(COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)O/C=C\\CCCCCC/C=C\\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	766.084	PC(18:3n3/18:1n9)	C44H80NO7P	PC aa C36:4	Phosphatidylcholine(18:3/18:1)	Phosphatidylcholine(18:3n3/18:1n9)	PC(18:3w3/18:1w9)	PC(18:3/18:1)	GPCho(36:4)	GPCho(18:3w3/18:1w9)	GPCho(18:3/18:1)	1-alpha-Linolenoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphocholine	1-a-Linolenoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphocholine		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08228;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H80NO7P;	;pmid	24023812
chebi:114554				(4-ethoxyphenyl)-[4-[(4-ethoxyphenyl)-oxomethyl]-1,4-diazepan-1-yl]methanone		InChI=1S/C23H28N2O4/c1-3-28-20-10-6-18(7-11-20)22(26)24-14-5-15-25(17-16-24)23(27)19-8-12-21(13-9-19)29-4-2/h6-13H,3-5,14-17H2,1-2H3	396.480	CCOC1=CC=C(C=C1)C(=O)N2CCCN(CC2)C(=O)C3=CC=C(C=C3)OCC	LBEADUIZJVSPSH-UHFFFAOYSA-N	C23H28N2O4		chebi:22702		lincs	LSM-26015;	;formula	C23H28N2O4
chebi:66527				strongylophorine-26		InChI=1S/C27H36O6/c1-24-10-6-20-25(2)8-5-9-27(20,15-33-23(25)30)19(24)7-11-26(3,31)21(24)13-16-12-17(28)14-18(32-4)22(16)29/h12,14,19-21,31H,5-11,13,15H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1	C27H36O6	456.57110	[H][C@]12CC[C@](C)(O)[C@@H](CC3=CC(=O)C=C(OC)C3=O)[C@]1(C)CC[C@@]1([H])[C@]3(C)CCC[C@]21COC3=O	2-{[(13alpha,14beta)-13-hydroxy-8,13-dimethyl-15-oxo-15,17-epoxypodocarpan-14-yl]methyl}-6-methoxycyclohexa-2,5-diene-1,4-dione	AMOGVPDDGBDGJG-FOMYWIRZSA-N		chebi:37581	chebi:25830	chebi:47985	chebi:26878		pmid	15897241	15332859	17407351;	;formula	C27H36O6;	;reaxys	10738211
chebi:113148				6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]hexanamide		InChI=1S/C22H25BrN4O4S2/c23-16-7-10-19-18(14-16)21(29)27(22(32)26-19)13-3-1-2-4-20(28)25-12-11-15-5-8-17(9-6-15)33(24,30)31/h5-10,14H,1-4,11-13H2,(H,25,28)(H,26,32)(H2,24,30,31)	553.495	SUMKOABHQLFZSE-UHFFFAOYSA-N	C22H25BrN4O4S2	C1=CC(=CC=C1CCNC(=O)CCCCCN2C(=O)C3=C(C=CC(=C3)Br)NC2=S)S(=O)(=O)N				lincs	LSM-24559;	;formula	C22H25BrN4O4S2
chebi:99624				N-[(3,5-difluorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]acetamide		C1C[C@H]([C@H](O[C@@H]1CC(=O)NCC2=CC(=CC(=C2)F)F)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	C23H24F5N3O4	InChI=1S/C23H24F5N3O4/c24-15-7-13(8-16(25)9-15)11-29-21(33)10-18-5-6-19(20(12-32)35-18)31-22(34)30-17-3-1-14(2-4-17)23(26,27)28/h1-4,7-9,18-20,32H,5-6,10-12H2,(H,29,33)(H2,30,31,34)/t18-,19+,20+/m0/s1	501.447	CXBDXCVDLXJCMX-XUVXKRRUSA-N				lincs	LSM-11003;	;formula	C23H24F5N3O4
chebi:96500				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C16H29N5O3	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CNC)[C@H](C)CO	FOLOUAULJSJVDY-GZBFAFLISA-N	InChI=1S/C16H29N5O3/c1-12-9-20(13(2)10-22)16(23)5-4-6-21-14(7-18-19-21)11-24-15(12)8-17-3/h7,12-13,15,17,22H,4-6,8-11H2,1-3H3/t12-,13+,15+/m0/s1	339.434		chebi:24995		lincs	LSM-7879;	;formula	C16H29N5O3
chebi:32840				D-serinate		104.08468	D-serine anion	MTCFGRXMJLQNBG-UWTATZPHSA-M	D-serinate	InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/t2-/m1/s1	(2R)-2-amino-3-hydroxypropanoate	C3H6NO3	N[C@H](CO)C([O-])=O		chebi:32845		gmelin	745975;	;formula	C3H6NO3
chebi:97781				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methylpiperazin-1-yl)ethanone		481.607	CC1=CC=CC=C1S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)N4CCN(CC4)C)O	InChI=1S/C23H35N3O6S/c1-17-5-3-4-6-22(17)33(29,30)26-14-18(27)15-31-16-21-20(26)8-7-19(32-21)13-23(28)25-11-9-24(2)10-12-25/h3-6,18-21,27H,7-16H2,1-2H3/t18-,19-,20-,21+/m0/s1	AEYAMMVRWLJFNH-XSDIEEQYSA-N	C23H35N3O6S		chebi:35358		lincs	LSM-9160;	;formula	C23H35N3O6S
chebi:22934				bufanolide		[H][C@@]1(CCC(=O)OC1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C	358.55732	InChI=1S/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17?,18-,19+,20+,21-,23-,24+/m0/s1	bufanolide	C24H38O2	PXOHOSHERMSUCD-YQMMVUDVSA-N		chebi:26766		formula	C24H38O2
chebi:84637				7-deaza-cGMP		Nc1nc2n(ccc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O	7-deaza-3',5'-cyclic GMP	ZDBSRINFOALESM-DAGMQNCNSA-N	344.21730	C11H13N4O7P	7-deaza-cyclic GMP	7-CH-cGMP	7-deazaguanosine 3',5'-cyclic phosphate	InChI=1S/C11H13N4O7P/c12-11-13-8-4(9(17)14-11)1-2-15(8)10-6(16)7-5(21-10)3-20-23(18,19)22-7/h1-2,5-7,10,16H,3H2,(H,18,19)(H3,12,13,14,17)/t5-,6-,7-,10-/m1/s1	2-amino-7-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one	7-deazaguanosine 3',5'-cyclic monophosphate		chebi:18375		formula	C11H13N4O7P
chebi:133704				ethyl 4-hydroxybenzoate sulfate		ethyl para-hydroxybenzoate sulfate	ethyl 4-sulfooxybenzoate	ethylparaben sulfate	ethyl p-hydroxybenzoate sulfate	ethyl 4-(sulfooxy)benzoate	C9H10O6S	InChI=1S/C9H10O6S/c1-2-14-9(10)7-3-5-8(6-4-7)15-16(11,12)13/h3-6H,2H2,1H3,(H,11,12,13)	LJXYMXIWXRFOHR-UHFFFAOYSA-N	O(C(C=1C=CC(=CC1)OS(O)(=O)=O)=O)CC	ethyl paraben sulfate	246.239		chebi:36054	chebi:37919	chebi:23990		reaxys	2655724;	;formula	C9H10O6S
chebi:124181				1-[[(2R,3S)-9-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		C32H45N5O6	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	InChI=1S/C32H45N5O6/c1-21-18-37(22(2)20-38)30(39)17-23-16-26(34-31(40)33-24-8-6-5-7-9-24)12-15-28(23)43-29(21)19-36(3)32(41)35-25-10-13-27(42-4)14-11-25/h10-16,21-22,24,29,38H,5-9,17-20H2,1-4H3,(H,35,41)(H2,33,34,40)/t21-,22+,29-/m0/s1	SMGQOPDVSHJVMI-KERYWQKISA-N	595.731				lincs	LSM-35623;	;formula	C32H45N5O6
chebi:97601				N-[(5R,6R,9S)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		515.593	MHGGQJRIOQBKBK-ZENTWMBTSA-N	C28H35F2N3O4	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F	InChI=1S/C28H35F2N3O4/c1-17-13-33(14-20-11-21(29)7-10-24(20)30)18(2)16-37-25-12-22(31-27(34)19-5-6-19)8-9-23(25)28(35)32(3)15-26(17)36-4/h7-12,17-19,26H,5-6,13-16H2,1-4H3,(H,31,34)/t17-,18+,26+/m1/s1		chebi:24995		lincs	LSM-8980;	;formula	C28H35F2N3O4
chebi:99431				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		388.458	COC1=CC=CC(=C1)CNC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3CCC3	QDYPPDFKKOAHDR-QRVBRYPASA-N	InChI=1S/C21H28N2O5/c1-27-16-7-2-4-14(10-16)12-22-20(25)11-17-8-9-18(19(13-24)28-17)23-21(26)15-5-3-6-15/h2,4,7-10,15,17-19,24H,3,5-6,11-13H2,1H3,(H,22,25)(H,23,26)/t17-,18-,19+/m1/s1	C21H28N2O5		chebi:51683		lincs	LSM-10810;	;formula	C21H28N2O5
chebi:115795				4-fluoro-N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		GLKVRACLSULUNI-SEPYTNNBSA-N	InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-11-10-20(27-24(30)18-6-8-19(26)9-7-18)12-21(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17-,23-/m1/s1	457.539	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C	C25H32FN3O4		chebi:24995		lincs	LSM-27252;	;formula	C25H32FN3O4
chebi:84607				7-deaza-cAMP		Nc1ncnc2n(ccc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O	InChI=1S/C11H13N4O6P/c12-9-5-1-2-15(10(5)14-4-13-9)11-7(16)8-6(20-11)3-19-22(17,18)21-8/h1-2,4,6-8,11,16H,3H2,(H,17,18)(H2,12,13,14)/t6-,7-,8-,11-/m1/s1	7-CH-cAMP	328.21790	7-deaza-3',5'-cyclic AMP	(4aR,6R,7R,7aS)-6-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,7-dihydroxytetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one	tubercidin 3',5'-cyclic monophosphate	C11H13N4O6P	7-deazaadenosine cyclic 3',5'-phosphate	LCYHXWIEMRESTK-KCGFPETGSA-N	Tubercidin 3',5'-cyclic phosphate		chebi:18375		cas	16719-36-1;	;reaxys	1035612;	;formula	C11H13N4O6P;	;pmid	24605759
chebi:85197		chebi:20816		9,10-dihydroxystearate		9,10-dihydroxyoctadecanoate	315.46860	VACHUYIREGFMSP-UHFFFAOYSA-M	C18H35O4	CCCCCCCCC(O)C(O)CCCCCCCC([O-])=O	InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1		chebi:59835	chebi:57560		pmid	22798687;	;formula	C18H35O4
chebi:129086				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide		InChI=1S/C35H48N4O4/c1-24-19-39(25(2)23-40)35(42)18-27-16-29(36-34(41)17-28-21-38(4)31-13-9-8-12-30(28)31)14-15-32(27)43-33(24)22-37(3)20-26-10-6-5-7-11-26/h8-9,12-16,21,24-26,33,40H,5-7,10-11,17-20,22-23H2,1-4H3,(H,36,41)/t24-,25+,33+/m0/s1	588.781	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)CC5CCCCC5)[C@H](C)CO	C35H48N4O4	FGYBIZORLGBRKO-JQASONJCSA-N				lincs	LSM-40638;	;formula	C35H48N4O4
chebi:92062				N-[(2-chlorophenyl)methyl]-1-[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methanamine		C22H28Cl2N2	C1CC(CCC1CNCC2=CC=CC=C2Cl)CNCC3=CC=CC=C3Cl	InChI=1S/C22H28Cl2N2/c23-21-7-3-1-5-19(21)15-25-13-17-9-11-18(12-10-17)14-26-16-20-6-2-4-8-22(20)24/h1-8,17-18,25-26H,9-16H2	391.378	RZRPZWGIOOZIBE-UHFFFAOYSA-N				lincs	LSM-2053;	;formula	C22H28Cl2N2
chebi:68714				globosuxanthone C		VBNCFORRCHBVEU-UHFFFAOYSA-N	COc1ccc2oc3cccc(O)c3c(=O)c2c1O	1,8-dihydroxy-2-methoxy-9H-xanthen-9-one	C14H10O5	InChI=1S/C14H10O5/c1-18-10-6-5-9-12(13(10)16)14(17)11-7(15)3-2-4-8(11)19-9/h2-6,15-16H,1H3	258.22620		chebi:35618	chebi:51149		pmid	16904330;	;formula	C14H10O5;	;reaxys	10560230
chebi:96318				1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		DYLUPURRUAZIFP-YRNRMSPPSA-N	C[C@H]1CN(C(=O)C2=C(N=CC=C2)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO	InChI=1S/C23H30N4O5/c1-15-12-27(16(2)14-28)22(29)19-6-5-11-24-21(19)32-20(15)13-26(3)23(30)25-17-7-9-18(31-4)10-8-17/h5-11,15-16,20,28H,12-14H2,1-4H3,(H,25,30)/t15-,16+,20-/m0/s1	C23H30N4O5	442.509				lincs	LSM-7697;	;formula	C23H30N4O5
chebi:58613				1-(2-carboxylatophenylamino)-1-deoxy-D-ribulose 5-phosphate(3-)		InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/p-3/t10-,11+/m1/s1	QKMBYNRMPRKVTO-MNOVXSKESA-K	1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate	1-[(2-carboxylatophenyl)amino]-1-deoxy-5-O-phosphonato-D-ribulose	346.20670	C12H13NO9P	1-(2-carboxylatophenylamino)-1-deoxy-D-erythro-pent-2-ulose 5-phosphate	O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)CNc1ccccc1C([O-])=O		chebi:35757		formula	C12H13NO9P
chebi:129699				N-[[(2S,3R,4S)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide		COCC(=O)NC[C@@H]1[C@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CC=CC=C3F	C20H23FN2O3	InChI=1S/C20H23FN2O3/c1-26-12-19(25)22-10-17-20(18(11-24)23-17)14-8-6-13(7-9-14)15-4-2-3-5-16(15)21/h2-9,17-18,20,23-24H,10-12H2,1H3,(H,22,25)/t17-,18-,20-/m1/s1	358.407	FIZOSTDDVVNHMP-QWFCFKBJSA-N				lincs	LSM-41250;	;formula	C20H23FN2O3
chebi:84168				4-hydroxy-6-pentadecylpyran-2-one		CCCCCCCCCCCCCCCc1cc(O)cc(=O)o1	palmitoyl triketide pyrone	YDVWWMILPXBXSV-UHFFFAOYSA-N	InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-18(21)17-20(22)23-19/h16-17,21H,2-15H2,1H3	C20H34O3	322.48220	4-hydroxy-6-pentadecyl-2H-pyran-2-one		chebi:75885		reaxys	6516830;	;formula	C20H34O3;	;pmid	12941968
chebi:39650				3-\{[2-(1H-benzimidazol-1-yl)-6-\{[2-(diethylamino)ethyl]amino\}pyrimidin-4-yl]amino\}-4-methylphenol		3-{[2-(1H-BENZIMIDAZOL-1-YL)-6-{[2-(DIETHYLAMINO)ETHYL]AMINO}PYRIMIDIN-4-YL]AMINO}-4-METHYLPHENOL	431.53364	C24H29N7O	3-{[2-(1H-benzimidazol-1-yl)-6-{[2-(diethylamino)ethyl]amino}pyrimidin-4-yl]amino}-4-methylphenol				pdbechem	1BM;	;formula	C24H29N7O
chebi:2422				acetohydrazide		InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)	Acetyl hydrazide	acetohydrazide	Acetic hydrazide	CC(=O)NN	Monoacetylhydrazine	C2H6N2O	Ethanehydrazonic acid	Acethydrazide	Acetylhydrazine	N-Acetylhydrazine	Monoacetyl hydrazine	OFLXLNCGODUUOT-UHFFFAOYSA-N	Acetic acid hydrazide	74.08192		chebi:35363		cas	1068-57-1;	;kegg	C07447;	;pmid	15282401;	;formula	C2H6N2O;	;reaxys	506165
chebi:103983				6,6-dimethyl-4-methylene-3-bicyclo[3.1.1]heptanamine		ZEKALTOSWFXTCN-UHFFFAOYSA-N	CC1(C2CC1C(=C)C(C2)N)C	InChI=1S/C10H17N/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9H,1,4-5,11H2,2-3H3	C10H17N	151.249				lincs	LSM-15337;	;formula	C10H17N
chebi:107343				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)thio]acetamide		InChI=1S/C18H17N3O4S/c1-23-12-3-4-13-14(9-12)21-18(20-13)26-10-17(22)19-11-2-5-15-16(8-11)25-7-6-24-15/h2-5,8-9H,6-7,10H2,1H3,(H,19,22)(H,20,21)	C18H17N3O4S	UDKHFRSECDGNEQ-UHFFFAOYSA-N	371.412	COC1=CC2=C(C=C1)N=C(N2)SCC(=O)NC3=CC4=C(C=C3)OCCO4				lincs	LSM-18697;	;formula	C18H17N3O4S
chebi:105545				5-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-thiophenecarboxamide		KJHSZKFNWAMUIB-UHFFFAOYSA-N	InChI=1S/C14H11BrN2O3S2/c1-19-7-3-4-8(20-2)12-11(7)16-14(22-12)17-13(18)9-5-6-10(15)21-9/h3-6H,1-2H3,(H,16,17,18)	COC1=C2C(=C(C=C1)OC)SC(=N2)NC(=O)C3=CC=C(S3)Br	C14H11BrN2O3S2	399.285				lincs	LSM-16908;	;formula	C14H11BrN2O3S2
chebi:55316				acetylcholine bromide		Tonocholin B	C7H16BrNO2	Pragmoline	ZEHGKSPCAMLJDC-UHFFFAOYSA-M	Acetoxyethyl-trimethylammonium bromide	InChI=1S/C7H16NO2.BrH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1	Acetylcholine bromhydrate	[Br-].CC(=O)OCC[N+](C)(C)C	N,N,N-Trimethyl-2-acetoxyethylammonium bromide	(2-hydroxyethyltrimethyl)ammonium bromide acetate	226.11100	Trimethyl(2-acetoxyethyl)ammonium bromide	Acetylcholine hydrobromide	2-acetoxyethyltrimethylammonium bromide	2-acetoxy-N,N,N-trimethylethanaminium bromide	(2-Acetoxyethyl)trimethylammonium bromide				cas	66-23-9;	;beilstein	3572117;	;pmid	6196640	13014380	7183255	18938924	14817608	14845261	13269162	14388366	13658449	18908840	14308532;	;formula	C7H16BrNO2;	;reaxys	3572117
chebi:65444				AS-186b		vermixocin B	C23H26O7	NUYFKDBCHFKOBT-IBGZPJMESA-N	1'-O-acetylpenicillide	COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)[C@H](CC(C)C)OC(C)=O	(1S)-1-(11-hydroxy-4-methoxy-9-methyl-5-oxo-5H,7H-dibenzo[b,g][1,5]dioxocin-3-yl)-3-methylbutyl acetate	InChI=1S/C23H26O7/c1-12(2)8-19(29-14(4)24)16-6-7-18-20(22(16)27-5)23(26)28-11-15-9-13(3)10-17(25)21(15)30-18/h6-7,9-10,12,19,25H,8,11H2,1-5H3/t19-/m0/s1	Purpactin A	414.44830		chebi:35618	chebi:25000	chebi:47622		cas	133806-59-4;	;pmid	1750931	2010355	17390588	8119857	2010354;	;formula	C23H26O7;	;reaxys	18624666
chebi:109548				7-(1,3-benzodioxol-5-yl)-5-methoxy-2,2-dimethyl-6-pyrano[3,2-g][1]benzopyranone		InChI=1S/C22H18O6/c1-22(2)7-6-13-16(28-22)9-18-19(21(13)24-3)20(23)14(10-25-18)12-4-5-15-17(8-12)27-11-26-15/h4-10H,11H2,1-3H3	OKBNMQXBQLZQEM-UHFFFAOYSA-N	C22H18O6	CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5)C	378.376		chebi:38741		lincs	LSM-20958;	;formula	C22H18O6
chebi:91704				1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)-2-propanol		265.349	CEMAWMOMDPGJMB-UHFFFAOYSA-N	InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3	C15H23NO3	CC(C)NCC(COC1=CC=CC=C1OCC=C)O		chebi:35618		lincs	LSM-1554;	;formula	C15H23NO3
chebi:90148				4-nitrophenyl beta-D-xyloside		p-nitrophenyl beta-D-xyloside	4-nitrophenyl beta-D-xylopyranoside	p-Nitrophenyl-beta-D-xylopyranoside	[C@@H]1([C@@H]([C@H]([C@H](O)CO1)O)O)OC=2C=CC(=CC2)[N+]([O-])=O	MLJYKRYCCUGBBV-YTWAJWBKSA-N	271.224	InChI=1S/C11H13NO7/c13-8-5-18-11(10(15)9(8)14)19-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9+,10-,11+/m1/s1	4-Nitrophenyl beta-D-xyloside	p-nitrophenyl beta-D-xylopyranoside	C11H13NO7				cas	2001-96-9;	;reaxys	90066;	;formula	C11H13NO7
chebi:82383				2-Amino-4-nitrophenol		C6H6N2O3	Nc1cc(ccc1O)[N+]([O-])=O	VLZVIIYRNMWPSN-UHFFFAOYSA-N	InChI=1S/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2	154.12340		chebi:88306		cas	99-57-0;	;kegg	C19321;	;formula	C6H6N2O3
chebi:58310				N(2)-phenylacetyl-L-glutaminate		N(2)-phenylacetyl-L-glutaminate anion	263.26920	InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/p-1/t10-/m0/s1	N(2)-(phenylacetyl)-L-glutaminate	JFLIEFSWGNOPJJ-JTQLQIEISA-M	N(2)-phenylacetyl-L-glutaminate(1-)	C13H15N2O4	NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C([O-])=O	(2S)-5-amino-5-oxo-2-[(phenylacetyl)amino]pentanoate		chebi:59874		formula	C13H15N2O4
chebi:53021				inositol phosphosphingolipid		568.61450	[H]C(CCCCCCCCCCCCC)=C([H])[C@@H](O)[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O	inositol phosphosphingolipids	C25H47NO11PR	1-[{[(2S,3R)-2-alkanamido-3-hydroxyoctadec-4-en-1-yloxy](hydroxy)phosphoryl}oxy]-D-myo-inositol		chebi:60245		formula	C25H47NO11PR
chebi:128183				(2S,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		NRCNVCSURWCEHF-LZCXECNNSA-N	C28H36N4O3	InChI=1S/C28H36N4O3/c1-20-16-32(21(2)19-33)28(34)25-14-24(9-8-22-10-12-29-13-11-22)15-30-27(25)35-26(20)18-31(3)17-23-6-4-5-7-23/h10-15,20-21,23,26,33H,4-7,16-19H2,1-3H3/t20-,21+,26+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)CC4CCCC4)[C@H](C)CO	476.611		chebi:35618		lincs	LSM-39738;	;formula	C28H36N4O3
chebi:99392				2-[(3S,6aR,8S,10aR)-1-[(3,5-dichlorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide		C21H28Cl2N2O6	COCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2C(=O)C3=CC(=CC(=C3)Cl)Cl)O	GXFSXISHSMAVNQ-OKYOBFRVSA-N	475.364	InChI=1S/C21H28Cl2N2O6/c1-29-5-4-24-20(27)9-17-2-3-18-19(31-17)12-30-11-16(26)10-25(18)21(28)13-6-14(22)8-15(23)7-13/h6-8,16-19,26H,2-5,9-12H2,1H3,(H,24,27)/t16-,17-,18+,19-/m0/s1				lincs	LSM-10771;	;formula	C21H28Cl2N2O6
chebi:36941		chebi:18491	chebi:44103	chebi:425		(S)-mandelonitrile		(-)-mandelonitrile	C8H7NO	InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1	(2S)-hydroxy(phenyl)acetonitrile	(S)-Benzaldehyde cyanohydrin	(S)-Mandelonitrile	O[C@H](C#N)c1ccccc1	(S)-MANDELIC ACID NITRILE	l-mandelonitrile	NNICRUQPODTGRU-MRVPVSSYSA-N	(S)-(-)-mandelonitrile	133.14732		chebi:16910		beilstein	3588635	3588634;	;pdbechem	MNN;	;kegg	C02615;	;formula	C8H7NO	133.14732
chebi:127642				(6R,7S,8S)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		CSXAVIOBTDLUSY-ZDXQCDESSA-N	InChI=1S/C25H22FN3O3/c26-20-6-2-1-5-19(20)16-7-9-17(10-8-16)24-21-13-28(14-23(31)29(21)22(24)15-30)25(32)18-4-3-11-27-12-18/h1-12,21-22,24,30H,13-15H2/t21-,22+,24-/m0/s1	C25H22FN3O3	C1[C@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)C3=CN=CC=C3)CO)C4=CC=C(C=C4)C5=CC=CC=C5F	431.460				lincs	LSM-39199;	;formula	C25H22FN3O3
chebi:128421				N-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		498.636	UFCPYRWCPDLGEX-ZYLNGJIFSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4)[C@@H](C)CO	C27H34N2O5S	InChI=1S/C27H34N2O5S/c1-19-16-29(20(2)18-30)35(32,33)26-14-13-23(21-9-7-8-10-21)15-24(26)34-25(19)17-28(3)27(31)22-11-5-4-6-12-22/h4-6,9,11-15,19-20,25,30H,7-8,10,16-18H2,1-3H3/t19-,20-,25+/m0/s1		chebi:22702		lincs	LSM-39976;	;formula	C27H34N2O5S
chebi:6792				metaproterenol		C11H17NO3	Metaproterenol	CC(C)NCC(O)c1cc(O)cc(O)c1	Orciprenaline	InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3	211.258	LMOINURANNBYCM-UHFFFAOYSA-N	Metaproterenol polistirex		chebi:25990		cas	586-06-1;	;kegg	C07144	D08300;	;formula	C11H17NO3
chebi:61572				digalactosylglycerol		digalactosylglycerols		chebi:24406		
chebi:125362				17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one		CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C	GCKMFJBGXUYNAG-UHFFFAOYSA-N	302.452	InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3	C20H30O2				lincs	LSM-36837;	;formula	C20H30O2
chebi:38878				1-(4-chlorophenyl)-1H-pyrazol-4-ol		194.61746	MJMACUIRWXDBHT-UHFFFAOYSA-N	1-(4-chlorophenyl)-1H-pyrazol-4-ol	InChI=1S/C9H7ClN2O/c10-7-1-3-8(4-2-7)12-6-9(13)5-11-12/h1-6,13H	C9H7ClN2O	Oc1cnn(c1)-c1ccc(Cl)cc1				beilstein	146695;	;formula	C9H7ClN2O
chebi:110936				N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		605.788	InChI=1S/C31H47N3O7S/c1-22-19-34(23(2)21-35)31(36)28-18-25(32(4)5)11-16-29(28)41-24(3)10-8-9-17-40-30(22)20-33(6)42(37,38)27-14-12-26(39-7)13-15-27/h11-16,18,22-24,30,35H,8-10,17,19-21H2,1-7H3/t22-,23+,24+,30-/m1/s1	C31H47N3O7S	OKIGVZMNGZVCJM-DLWGQWRRSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-22380;	;formula	C31H47N3O7S
chebi:110039				2-(dimethylamino)-N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		LXUHOAUTESRKLV-SFYKDHMMSA-N	C26H36N4O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO	468.589	InChI=1S/C26H36N4O4/c1-17-7-9-20(10-8-17)21-11-22-25(27-12-21)34-23(14-29(6)24(32)15-28(4)5)18(2)13-30(26(22)33)19(3)16-31/h7-12,18-19,23,31H,13-16H2,1-6H3/t18-,19-,23+/m0/s1				lincs	LSM-21466;	;formula	C26H36N4O4
chebi:26132				pimeloyl-CoAs		pimeloyl-CoAs		chebi:17984		
chebi:74112				3-hydroxynorvaline		DL-beta-hydroxynorvaline	3-hydroxynorvaline	133.14570	C5H11NO3	CCC(O)C(N)C(O)=O	LGVJIYCMHMKTPB-UHFFFAOYSA-N	InChI=1S/C5H11NO3/c1-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)		chebi:83925		cas	2280-42-4;	;reaxys	1757761;	;formula	C5H11NO3
chebi:86527				ceramide phosphoethanolamine (37:2)		700.5519	NCCOP(O)(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	PE-Cer(37:2)	C39H77N2O6P		chebi:73204		pmid	25502724;	;formula	C39H77N2O6P
chebi:111700				N-(2-aminophenyl)-4-[[[(2S,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		QVMJLFZOFFUGMH-NPKFRGRUSA-N	559.700	C32H41N5O4	InChI=1S/C32H41N5O4/c1-21-17-37(22(2)20-38)32(40)26-16-25(35(3)4)14-15-29(26)41-30(21)19-36(5)18-23-10-12-24(13-11-23)31(39)34-28-9-7-6-8-27(28)33/h6-16,21-22,30,38H,17-20,33H2,1-5H3,(H,34,39)/t21-,22-,30-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@H](C)CO		chebi:22702		lincs	LSM-23114;	;formula	C32H41N5O4
chebi:58754				pGpG(3-)		ZEHOHLFQOXAZHX-MHARETSRSA-K	705.40210	C20H23N10O15P2	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O	InChI=1S/C20H26N10O15P2/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-10(32)9(31)5(43-17)1-42-47(39,40)45-12-6(2-41-46(36,37)38)44-18(11(12)33)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H,39,40)(H2,36,37,38)(H3,21,25,27,34)(H3,22,26,28,35)/p-3/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1				formula	C20H23N10O15P2
chebi:71703				phosphatidylethanolamine 28:6		PE(28:6)	C33H54NO8P	phosphatidylethanolamine(28:6)	PE 28:6	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O		chebi:64612		formula	C33H54NO8P
chebi:123192				N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine		InChI=1S/C13H19N3S/c1-2-8-12(14-9-5-1)16-13-15-10-6-3-4-7-11(10)17-13/h1-9H2,(H,14,15,16)	C1CCC(=NCC1)NC2=NC3=C(S2)CCCC3	GHUOKLVMULNZKL-UHFFFAOYSA-N	249.377	C13H19N3S				lincs	LSM-34634;	;formula	C13H19N3S
chebi:99261				2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		410.507	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCCC4=CC=CC=C4	VTJOJCWIVRUFJE-NROSNUSPSA-N	C24H30N2O4	InChI=1S/C24H30N2O4/c1-26(2)17-8-9-21-19(12-17)20-13-18(29-22(15-27)24(20)30-21)14-23(28)25-11-10-16-6-4-3-5-7-16/h3-9,12,18,20,22,24,27H,10-11,13-15H2,1-2H3,(H,25,28)/t18-,20-,22+,24+/m1/s1				lincs	LSM-10640;	;formula	C24H30N2O4
chebi:126094				[(1R)-1-(hydroxymethyl)-7-methoxy-2-methylsulfonyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-(3-pyridinyl)methanone		LSJSAHPGTKBBIY-SFHVURJKSA-N	InChI=1S/C22H24N4O5S/c1-31-15-5-6-16-17(8-15)24-20-18(10-27)26(32(2,29)30)13-22(19(16)20)11-25(12-22)21(28)14-4-3-7-23-9-14/h3-9,18,24,27H,10-13H2,1-2H3/t18-/m0/s1	456.517	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)C(=O)C5=CN=CC=C5)S(=O)(=O)C)CO	C22H24N4O5S				lincs	LSM-37661;	;formula	C22H24N4O5S
chebi:64172				carbovir diphosphate		(-)-carbovir diphosphate	(-)-carbovir 5'-diphosphate	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](COP(O)(=O)OP(O)(O)=O)C=C1	carbovir 5'-diphosphate	C11H15N5O8P2	LBDJPXUIKREEKI-RQJHMYQMSA-N	InChI=1S/C11H15N5O8P2/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-23-26(21,22)24-25(18,19)20/h1-2,5-7H,3-4H2,(H,21,22)(H2,18,19,20)(H3,12,14,15,17)/t6-,7+/m1/s1	[(1S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)cyclopent-2-en-1-yl]methyl trihydrogen diphosphate	407.21300				pmid	11339272	14518039	1383219;	;formula	C11H15N5O8P2;	;reaxys	10209637
chebi:100837				N-[(1R,3R,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=C(C=CC(=C5)F)F	C27H30F2N2O6	516.535	InChI=1S/C27H30F2N2O6/c28-17-1-3-22(29)16(9-17)13-30-25(33)12-19-11-21-20-10-18(31-27(34)15-5-7-35-8-6-15)2-4-23(20)37-26(21)24(14-32)36-19/h1-4,9-10,15,19,21,24,26,32H,5-8,11-14H2,(H,30,33)(H,31,34)/t19-,21+,24-,26-/m1/s1	UVPONYOZSFJNDG-LTOPPJTRSA-N				lincs	LSM-12211;	;formula	C27H30F2N2O6
chebi:85624				isoarginine		NC(=[NH2+])NCC[C@@H]([NH3+])CC([O-])=O	C6H15N4O2	InChI=1S/C6H14N4O2/c7-4(3-5(11)12)1-2-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1	InChIKey=XGSVDFYDYLLWRN-SCSAIBSYSA-O	175.209				pmid	12964155;	;formula	C6H15N4O2
chebi:105474				1-(1-piperidinyl)-2-[[4-(prop-2-enylamino)-1-phthalazinyl]thio]ethanone		C=CCNC1=NN=C(C2=CC=CC=C21)SCC(=O)N3CCCCC3	342.460	C18H22N4OS	InChI=1S/C18H22N4OS/c1-2-10-19-17-14-8-4-5-9-15(14)18(21-20-17)24-13-16(23)22-11-6-3-7-12-22/h2,4-5,8-9H,1,3,6-7,10-13H2,(H,19,20)	QEAGUQGAHXBMLP-UHFFFAOYSA-N				lincs	LSM-16837;	;formula	C18H22N4OS
chebi:50516				(24R)-24-hydroxycholesterol		(24R)-hydroxycholesterol	InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25-,26+,27-/m1/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](O)C(C)C	IOWMKBFJCNLRTC-RNCHBCSGSA-N	402.65294	C27H46O2	(24R)-cholest-5-ene-3beta,24-diol		chebi:50515		beilstein	3218473;	;lincs	LSM-37057;	;formula	C27H46O2
chebi:35722				sulfated glycosaminoglycan		glycosaminoglycan sulfates	glycosaminoglycan sulfate	sulfated glycosaminoglycans		chebi:35724		formula	
chebi:108943				N-[[4-[(6-methoxy-3-pyridazinyl)sulfamoyl]anilino]-sulfanylidenemethyl]-3-(4-methylphenyl)-2-propenamide		483.566	C22H21N5O4S2	InChI=1S/C22H21N5O4S2/c1-15-3-5-16(6-4-15)7-13-20(28)24-22(32)23-17-8-10-18(11-9-17)33(29,30)27-19-12-14-21(31-2)26-25-19/h3-14H,1-2H3,(H,25,27)(H2,23,24,28,32)	NGBXGOIXRHQJAU-UHFFFAOYSA-N	CC1=CC=C(C=C1)C=CC(=O)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)NC3=NN=C(C=C3)OC				lincs	LSM-20341;	;formula	C22H21N5O4S2
chebi:69460				irciformonin B		InChI=1S/C22H32O5/c1-16(5-4-6-18-10-12-26-15-18)13-19(23)14-17(2)7-8-20(24)22(3)11-9-21(25)27-22/h5,10,12,14-15,19-20,23-24H,4,6-9,11,13H2,1-3H3/b16-5+,17-14+/t19-,20+,22-/m0/s1	(5S)-5-[(1R,4E,6S,8E)-11-(furan-3-yl)-1,6-dihydroxy-4,8-dimethylundeca-4,8-dienyl]-5-methyloxolan-2-one	C\\C(C[C@H](O)\\C=C(/C)CC[C@@H](O)[C@]1(C)CCC(=O)O1)=C/CCc1ccoc1	376.48650	RUOCTYFLHGRTMP-LKYGDWGJSA-N	C22H32O5		chebi:37668		pmid	21902186;	;formula	C22H32O5
chebi:23711				diethyl 2-methyl-3-hydroxysuccinate		diethyl-2-methyl-3-hydroxysuccinates		chebi:36181	chebi:23990		
chebi:58461				17-O-deacetylvindolinium		[H][C@@]12N(C)c3cc(OC)ccc3[C@]11CC[NH+]3CC=C[C@@](CC)([C@@H](O)[C@]2(O)C(=O)OC)[C@@]13[H]	methyl 3beta,4beta-dihydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidin-9-ium-3alpha-carboxylate	C23H31N2O5	InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/p+1/t17-,18+,19+,21+,22-,23-/m0/s1	17-O-deacetylvindoline	415.50260	ZDKMPOJNYNVYLA-FCAYFTLSSA-O				formula	C23H31N2O5
chebi:76667				(2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1274.37900	HCKSDWYBQHGZRR-IAZRHCADSA-N	C57H94N7O17P3S	InChI=1S/C57H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,36-37,44-46,50-52,56,67-68H,4,7,10,13,16,19-35,38-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/b6-5-,9-8-,12-11-,15-14-,18-17-,37-36+/t46-,50-,51-,52+,56-/m1/s1	(2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-2,21,24,27,30,33-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:61910	chebi:51006		formula	C57H94N7O17P3S
chebi:95799				N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide		ZLBUSWVWPMDVDO-IIDMSEBBSA-N	439.528	C20H29N3O6S	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	InChI=1S/C20H29N3O6S/c1-14-11-23(15(2)13-24)20(25)17-9-16(7-6-8-28-4)10-21-19(17)29-18(14)12-22(3)30(5,26)27/h9-10,14-15,18,24H,8,11-13H2,1-5H3/t14-,15-,18-/m1/s1		chebi:35618		lincs	LSM-7178;	;formula	C20H29N3O6S
chebi:111494				1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		ULBVSTNRUTTXDI-SAHWJRBASA-N	C26H33F3N4O6S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	586.626	InChI=1S/C26H33F3N4O6S/c1-16-13-33(17(2)15-34)24(35)12-18-11-21(31-40(4,37)38)9-10-22(18)39-23(16)14-32(3)25(36)30-20-7-5-19(6-8-20)26(27,28)29/h5-11,16-17,23,31,34H,12-15H2,1-4H3,(H,30,36)/t16-,17+,23-/m1/s1		chebi:35358		lincs	LSM-22950;	;formula	C26H33F3N4O6S
chebi:61202				carteolol(1+)		CC(C)(C)[NH2+]CC(O)COc1cccc2NC(=O)CCc12	N-tert-butyl-2-hydroxy-3-[(2-oxo-1,2,3,4-tetrahydroquinolin-5-yl)oxy]propan-1-aminium	InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/p+1	C16H25N2O3	293.38130	LWAFSWPYPHEXKX-UHFFFAOYSA-O				formula	C16H25N2O3
chebi:65519				brasixanthone B		C23H22O5	cudraxanthone Q	BFPCRQCNDMJVOT-UHFFFAOYSA-N	CC(C)=CCc1c2OC(C)(C)C=Cc2c(O)c2c1oc1ccc(O)cc1c2=O	5,8-dihydroxy-2,2-dimethyl-12-(3-methylbut-2-en-1-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one	InChI=1S/C23H22O5/c1-12(2)5-7-15-21-14(9-10-23(3,4)28-21)19(25)18-20(26)16-11-13(24)6-8-17(16)27-22(15)18/h5-6,8-11,24-25H,7H2,1-4H3	378.41780		chebi:71238		chemspider	8537718;	;pmid	22781442	11908963	22113580;	;formula	C23H22O5;	;reaxys	8800172
chebi:27880		chebi:19397	chebi:950		2,6-Diethylaniline		DEA	C10H15N	CCc1cccc(CC)c1N	149.233	FOYHNROGBXVLLX-UHFFFAOYSA-N	InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3	2,6-diethylaniline	2,6-Diethylaniline				cas	579-66-8;	;kegg	C11001;	;formula	C10H15N
chebi:48484				methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxy-6-quinolyl)acrylate		InChI=1S/C24H24N2O5/c1-24(2,3)31-23(28)26-20(22(27)29-4)15-16-10-12-19-17(14-16)11-13-21(25-19)30-18-8-6-5-7-9-18/h5-15H,1-4H3,(H,26,28)	COC(=O)C(NC(=O)OC(C)(C)C)=Cc1ccc2nc(Oc3ccccc3)ccc2c1	NQLPKBXBGUTNSE-UHFFFAOYSA-N	420.45780	methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxy-6-quinolinyl)-2-propenoate	methyl 2-[(tert-butoxycarbonyl)amino]-3-(2-phenoxyquinolin-6-yl)prop-2-enoate	C24H24N2O5		chebi:35618	chebi:23003	chebi:25248		patent	EP1870402;	;formula	C24H24N2O5
chebi:90828				CHZ868		N-[4-[2-[[2,4-bis(fluoranyl)phenyl]amino]-1,4-dimethyl-benzimidazol-5-yl]oxypyridin-2-yl]ethanamide	C22H19F2N5O2	KQQLBXFPTDVFAJ-UHFFFAOYSA-N	C12=C(C(=CC=C1N(C(=N2)NC=3C(=CC(=CC3)F)F)C)OC=4C=CN=C(C4)NC(C)=O)C	CHZ 868	N-(4-{[2-(2,4-difluoroanilino)-1,4-dimethyl-1H-benzimidazol-5-yl]oxy}pyridin-2-yl)acetamide	CHZ-868	423.416	InChI=1S/C22H19F2N5O2/c1-12-19(31-15-8-9-25-20(11-15)26-13(2)30)7-6-18-21(12)28-22(29(18)3)27-17-5-4-14(23)10-16(17)24/h4-11H,1-3H3,(H,27,28)(H,25,26,30)		chebi:35618	chebi:22160	chebi:38582		pmid	26175413	26432382	26175414;	;formula	C22H19F2N5O2
chebi:112220				1-cyclohexyl-5-[1-(2,4-dimethoxyanilino)ethylidene]-1,3-diazinane-2,4,6-trione		XQCPVTZZYRSLIM-UHFFFAOYSA-N	InChI=1S/C20H25N3O5/c1-12(21-15-10-9-14(27-2)11-16(15)28-3)17-18(24)22-20(26)23(19(17)25)13-7-5-4-6-8-13/h9-11,13,21H,4-8H2,1-3H3,(H,22,24,26)	CC(=C1C(=O)NC(=O)N(C1=O)C2CCCCC2)NC3=C(C=C(C=C3)OC)OC	C20H25N3O5	387.430		chebi:51681		lincs	LSM-23632;	;formula	C20H25N3O5
chebi:115118				1-[4-(3-chlorophenyl)-1-piperazinyl]-3-(diphenylmethyl)oxy-2-propanol		VRJIARCVQYLUSK-UHFFFAOYSA-N	InChI=1S/C26H29ClN2O2/c27-23-12-7-13-24(18-23)29-16-14-28(15-17-29)19-25(30)20-31-26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,18,25-26,30H,14-17,19-20H2	C26H29ClN2O2	436.975	C1CN(CCN1CC(COC(C2=CC=CC=C2)C3=CC=CC=C3)O)C4=CC(=CC=C4)Cl				lincs	LSM-26579;	;formula	C26H29ClN2O2
chebi:128956				1-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)C	InChI=1S/C36H48N4O7S/c1-25-14-17-31(18-15-25)48(44,45)39(5)23-34-26(2)22-40(27(3)24-41)35(42)32-21-30(38-36(43)37-29-12-7-6-8-13-29)16-19-33(32)47-28(4)11-9-10-20-46-34/h6-8,12-19,21,26-28,34,41H,9-11,20,22-24H2,1-5H3,(H2,37,38,43)/t26-,27+,28+,34+/m1/s1	NUFPJBMQCUUNGC-CBZWUMFZSA-N	680.856	C36H48N4O7S		chebi:24995		lincs	LSM-40508;	;formula	C36H48N4O7S
chebi:62349				alpha-D-GalpNAc-(1->4)-beta-D-Galp		C14H25NO11	alphaGalNAc(1->4)betaGal	InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)8(19)5(2-16)25-14(7)26-12-6(3-17)24-13(23)11(22)10(12)21/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-/m1/s1	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranose	2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranose	4-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-beta-D-galactopyranose	N-acetyl-alpha-D-galactosaminyl-(1->4)-beta-D-galactose	383.34840	DRHGSSXSNNHAAL-XFNHJMADSA-N	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO	alpha-D-GalNAc-(1->4)-beta-D-Gal				pmid	7521740;	;formula	C14H25NO11
chebi:82925				1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycerol		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(=O)OC[C@H](CO)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	713.03980	InChI=1S/C47H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,45,48H,3-4,9-10,15-16,21-22,27-28,33-34,39-44H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t45-/m0/s1	DG(22:6n3/22:6n3)	DAG(44:12)	DAG(22:6/22:6)	1,2-di-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol	DAG(22:6n3/22:6n3)	XIAZEYRSKHAPND-CYDJSWNTSA-N	DG(44:12)	DAG(22:6omega3/22:6omega3)	DG(22:6omega3/22:6omega3)	DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	Diacylglycerol(22:6/22:6)	DG(22:6/22:6/0:0)	Diacylglycerol(44:12)	Diacylglycerol(22:6n3/22:6n3)	Diacylglycerol(22:6omega3/22:6omega3)	DG(22:6/22:6)	C47H68O5	(2S)-3-hydroxypropane-1,2-diyl (4Z,7Z,10Z,13Z,16Z,19Z,4'Z,7'Z,10'Z,13'Z,16'Z,19'Z)bis-docosa-4,7,10,13,16,19-hexaenoate	1,2-didocosahexaenoyl-sn-glycerol		chebi:17815		hmdb	HMDB07788;	;pmid	20231281;	;formula	C47H68O5;	;lipid_maps_instance	LMGL02010306
chebi:87401				UK 63052		Antibiotic UK 63052	InChI=1S/C56H68N10O14S2/c1-11-29(4)82-52-43-51(76)66(10)56(23-28(56)3)54(78)80-25-36(61-46(71)41-39(67)20-32-16-12-14-18-34(32)59-41)44(69)57-30(5)48(73)63(7)38(26-81-52)50(75)65(9)55(22-27(55)2)53(77)79-24-37(45(70)58-31(6)49(74)64(43)8)62-47(72)42-40(68)21-33-17-13-15-19-35(33)60-42/h12-21,27-31,36-38,43,52,67-68H,11,22-26H2,1-10H3,(H,57,69)(H,58,70)(H,61,71)(H,62,72)/t27-,28-,29?,30-,31-,36+,37+,38-,43+,52-,55-,56-/m0/s1	C56H68N10O14S2	VABRZWDEEDQLRD-VGGJGGOJSA-N	UK 63,052	SW-163G	CCC(C)S[C@@H]1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]1(C[C@@H]1C)N(C)C2=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1O	N,N'-{(1S,1'R,2S,2''S,8'R,11'S,14'R,17'S,21'R,24'S,27'S)-27'-[(butan-2-yl)sulfanyl]-2,2'',3',11',13',16',24',26'-octamethyl-2',5',9',12',15',18',22',25'-octaoxo-6',19'-dioxa-28'-thia-3',10',13',16',23',26'-hexaazadispiro[cyclopropane-1,4'-bicyclo[12.12.3]nonacosane-17',1''-cyclopropane]-8',21'-diyl}bis(3-hydroxyquinoline-2-carboxamide)	1169.32800		chebi:24533	chebi:59794	chebi:35213	chebi:25903		cas	120763-23-7;	;pmid	19514719;	;formula	C56H68N10O14S2;	;reaxys	11250492
chebi:99961				N-[(1S,3R,4aS,9aR)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		WARQVQDGSWZACN-MRKDIWJRSA-N	C23H30N2O5	InChI=1S/C23H30N2O5/c26-12-20-23-18(9-16(29-20)10-21(27)24-11-14-3-4-14)17-8-15(5-6-19(17)30-23)25-22(28)7-13-1-2-13/h5-6,8,13-14,16,18,20,23,26H,1-4,7,9-12H2,(H,24,27)(H,25,28)/t16-,18+,20+,23-/m1/s1	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5CC5	414.496				lincs	LSM-11340;	;formula	C23H30N2O5
chebi:95705				1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		KPXBVFREPGCPQF-WZOHSFFVSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC=C3OC)[C@H](C)CO	508.610	InChI=1S/C28H36N4O5/c1-18(2)11-12-21-13-22-26(29-14-21)37-25(19(3)15-32(27(22)34)20(4)17-33)16-31(5)28(35)30-23-9-7-8-10-24(23)36-6/h7-10,13-14,18-20,25,33H,15-17H2,1-6H3,(H,30,35)/t19-,20+,25+/m0/s1	C28H36N4O5				lincs	LSM-7084;	;formula	C28H36N4O5
chebi:96906				4,4,4-trifluoro-N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbutanamide		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)CCC(F)(F)F)N=N2)[C@@H](C)CO	InChI=1S/C20H32F3N5O4/c1-14-9-28(15(2)12-29)19(31)5-4-8-27-10-16(24-25-27)13-32-17(14)11-26(3)18(30)6-7-20(21,22)23/h10,14-15,17,29H,4-9,11-13H2,1-3H3/t14-,15-,17+/m0/s1	463.495	CMMUKIKJYLMGMW-YQQAZPJKSA-N	C20H32F3N5O4		chebi:24995		lincs	LSM-8285;	;formula	C20H32F3N5O4
chebi:104703				(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		KFCLPYACNRFGCM-PIXQIBFHSA-N	InChI=1S/C27H47N3O4/c1-8-14-29(7)18-26-20(2)17-30(21(3)19-31)27(32)24-16-23(28(5)6)12-13-25(24)34-22(4)11-9-10-15-33-26/h12-13,16,20-22,26,31H,8-11,14-15,17-19H2,1-7H3/t20-,21-,22-,26-/m1/s1	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C	477.681	C27H47N3O4		chebi:24995		lincs	LSM-16066;	;formula	C27H47N3O4
chebi:77256				1,1'-dioleyl 2,2'-dilysocardiolipin(2-)		1',3'-bis[1-(9Z)-octadecenoyl-sn-glycero-3-phospho]glycerol(2-)	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\\C=C/CCCCCCCC	bis{(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl} 2-hydroxypropane-1,3-diyl bis(phosphate)	dioleyl dilysocardiolipin(2-)	InChI=1S/C45H86O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)55-35-41(46)37-57-61(51,52)59-39-43(48)40-60-62(53,54)58-38-42(47)36-56-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41-43,46-48H,3-16,21-40H2,1-2H3,(H,51,52)(H,53,54)/p-2/b19-17-,20-18-/t41-,42-/m1/s1	C45H84O15P2	927.08810	TZWVVHWEXQUYPT-YDAWRACYSA-L	1',3'-bis-[1-(9Z-octadecenoyl)-sn-glycero-3-phospho]-glycerol		chebi:75137		formula	C45H84O15P2
chebi:30716				tetrafluoro(oxo)molybdenum		tetrafluoridooxidomolybdenum(VI)	O=MoF4	YNQWRUOYFUZKDU-UHFFFAOYSA-J	F4MoO	tetrafluoridooxidomolybdenum	187.93301	InChI=1S/4FH.Mo.O/h4*1H;;/q;;;;+4;/p-4	F[Mo](F)(F)(F)=O	[MoF4O]				gmelin	101090	555842;	;molbase	522;	;formula	F4MoO
chebi:53698				N-(2,4-dinitrophenyl)aminohexanoic acid		DNP-Cap	297.26400	2,4-dinitrophenyl-epsilon-aminocaproic acid	C12H15N3O6	OC(=O)CCCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O	6-(2,4-Dinitroanilino)hexansaeure	InChI=1S/C12H15N3O6/c16-12(17)4-2-1-3-7-13-10-6-5-9(14(18)19)8-11(10)15(20)21/h5-6,8,13H,1-4,7H2,(H,16,17)	Dnp-epsilon-aminocaproate	6-N-(2,4-Dinitrophenyl)aminohexanoic acid	Dnp-aminocaproic acid	6-[(2,4-dinitrophenyl)amino]hexanoic acid	DNP caproic acid	ZYUWUKIAUDIXCQ-UHFFFAOYSA-N				cas	10466-72-5;	;beilstein	2821079;	;pmid	16765373	7076676	964298	3185569	53840;	;formula	C12H15N3O6;	;reaxys	2821079
chebi:35817				roxarsone		roxarsonum	3-nitro-4-hydroxybenzenearsonic acid	XMVJITFPVVRMHC-UHFFFAOYSA-N	NSC-2101	3-nitro-4-hydroxyphenylarsonic acid	roxarson	roxarsone	4-hydroxy-3-nitrophenylarsonic acid	Ren-O-Sal	263.03650	2-nitro-1-hydroxybenzene-4-arsonic acid	(4-hydroxy-3-nitrophenyl)arsonic acid	C6H6AsNO6	Oc1ccc(cc1[N+]([O-])=O)[As](O)(O)=O	InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)	4-hydroxy-3-nitrobenzenearsonic acid	3-Nitro		chebi:86421		wikipedia	Roxarsone;	;cas	121-19-7;	;lincs	LSM-5383;	;formula	C6H6AsNO6;	;gmelin	1221211;	;beilstein	1976533;	;patent	GB226255	DE224953;	;reaxys	1976533;	;pmid	12731832	18414637	12731831	12724787	21388897
chebi:64679				O-(alpha-D-mannose-1-phosphoryl)-L-serine		O-(alpha-D-mannosyl-1-phosphoryl)-L-serine	O(3)-(D-mannose-1-phosphoryl)-L-serine	1-O-{[(2S)-2-amino-2-carboxyethoxy](hydroxy)phosphoryl}-D-mannopyranose	JTBRVTASGISCGJ-RHNOWPELSA-N	O(3)-L-serine alpha-D-mannopyranose 1-phosphodiester	C9H18NO11P	InChI=1S/C9H18NO11P/c10-3(8(15)16)2-19-22(17,18)21-9-7(14)6(13)5(12)4(1-11)20-9/h3-7,9,11-14H,1-2,10H2,(H,15,16)(H,17,18)/t3-,4+,5+,6-,7-,9+/m0/s1	N[C@@H](COP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O	347.21310				formula	C9H18NO11P
chebi:70832				beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp6S		C18H32O18S	beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-D-Glc6S	InChI=1S/C18H32O18S/c1-4-7(20)9(22)11(24)17(32-4)36-15-13(26)16(27)33-6(3-31-37(28,29)30)14(15)35-18-12(25)10(23)8(21)5(2-19)34-18/h4-27H,2-3H2,1H3,(H,28,29,30)/t4-,5+,6+,7+,8-,9+,10-,11-,12+,13+,14+,15+,16?,17-,18-/m0/s1	568.50100	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-6-O-sulfo-D-glucopyranose	alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-6-O-sulfo-D-glucose	Galbeta1-4[Fucalpha1-3][6OSO3]Glc	DKLOUTRFEQRPFB-YVEAQFMBSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-6-O-sulfo-D-glucopyranose		chebi:37909		pmid	19443021;	;formula	C18H32O18S
chebi:74958				N-isovaleryl-L-homoserine lactone		DUHWGLQNCKHNBY-ZETCQYMHSA-N	N-isopentanoyl-L-homoserine lactone	3-methyl-N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide	C9H15NO3	InChI=1S/C9H15NO3/c1-6(2)5-8(11)10-7-3-4-13-9(7)12/h6-7H,3-5H2,1-2H3,(H,10,11)/t7-/m0/s1	185.22030	CC(C)CC(=O)N[C@H]1CCOC1=O	N-isovaleryl-L-homoserine lactone		chebi:55474		pmid	21949379;	;formula	C9H15NO3
chebi:11972				4-carboxymethylenebut-2-en-4-olide		140.09356	AYFXPGXAZMFWNH-UHFFFAOYSA-N	InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)	4-carboxymethylenebut-2-en-4-olide	[H]C(C(O)=O)=C1OC(=O)C=C1	C6H4O4	(5-oxofuran-2(5H)-ylidene)acetic acid		chebi:50523		beilstein	3111;	;formula	C6H4O4
chebi:102312				(2S,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)-2-azetidinecarbonitrile		InChI=1S/C17H20N2O3S/c1-3-4-5-6-13-7-9-14(10-8-13)17-15(11-18)19(16(17)12-20)23(2,21)22/h7-10,15-17,20H,3-4,12H2,1-2H3/t15-,16+,17+/m1/s1	332.419	C17H20N2O3S	CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2C#N)S(=O)(=O)C)CO	COUPNDMEVDHIHS-IKGGRYGDSA-N				lincs	LSM-13665;	;formula	C17H20N2O3S
chebi:124820				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		DRBUEWBLJCFPHK-KLIQENQMSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3CCC3	372.459	InChI=1S/C21H28N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,10-11,14,16-19,24H,5,8-9,12-13H2,1H3,(H,22,25)(H,23,26)/t14-,17+,18-,19+/m0/s1	C21H28N2O4				lincs	LSM-36262;	;formula	C21H28N2O4
chebi:114165				N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide		490.614	CCC(=O)N(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=C(C=C3)OC)[C@H](C)CO)C	JVFXTLNLNPGAHH-PMAPCBKXSA-N	C25H34N2O6S	InChI=1S/C25H34N2O6S/c1-6-25(29)26(4)15-23-17(2)14-27(18(3)16-28)34(30,31)24-12-9-20(13-22(24)33-23)19-7-10-21(32-5)11-8-19/h7-13,17-18,23,28H,6,14-16H2,1-5H3/t17-,18-,23-/m1/s1		chebi:51683		lincs	LSM-25596;	;formula	C25H34N2O6S
chebi:38044				trioxane		trioxane	C3H6O3	trioxanes				formula	C3H6O3
chebi:18384		chebi:10602	chebi:11355	chebi:19198		1D-myo-inositol 4-phosphate		1D-myo-Inositol 4-phosphate	1D-myo-inositol 4-(dihydrogen phosphate)	1D-myo-Inositol 4-monophosphate	O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O	260.13578	D-myo-Inositol 4-phosphate	C6H13O9P	INAPMGSXUVUWAF-CNWJWELYSA-N	InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3-,4+,5-,6-/m0/s1		chebi:25446		cas	46495-39-0;	;kegg	C03546;	;formula	C6H13O9P
chebi:17006		chebi:12367	chebi:12942	chebi:10390		beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide		nLcCer	nLc4Cer	beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	LA1	Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-acylsphing-4-enine	N-[(2S,3R,4E)-1-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-3-hydroxyoctadec-4-en-2-yl]alkanamide	C45H79N2O23R	neolactotetraosylceramide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	lacto-N-neotetraosylceramide	1016.10840	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	(Gal)2 (Glc)1 (GlcNAc)1 (Cer)1	lactoneotetraosylceramide	D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide		chebi:23075	chebi:90376		kegg	G00050	C04922;	;pmid	7841803	3323577	60462	6194884	1528196;	;formula	C45H79N2O23R
chebi:113268				1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea		PUSZFNDBKFADMS-ZRCGQRJVSA-N	544.647	InChI=1S/C26H40N8O5/c1-19-14-34(20(2)17-35)25(36)5-4-8-33-15-22(29-30-33)18-39-23(19)16-31(3)26(37)28-21-6-7-27-24(13-21)32-9-11-38-12-10-32/h6-7,13,15,19-20,23,35H,4-5,8-12,14,16-18H2,1-3H3,(H,27,28,37)/t19-,20+,23-/m1/s1	C26H40N8O5	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-24679;	;formula	C26H40N8O5
chebi:15554		chebi:14909	chebi:8520	chebi:10914	chebi:26330		prostaglandin H2		(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid	(5Z,13E)-(15S)-9alpha,11alpha-Epidioxy-15-hydroxyprosta-5,13-dienoate	9,11-Epoxymethano-pgh2	Prostaglandin H2	(5Z,9alpha,11alpha,13E,15S)-9,11-epidioxy-15-hydroxyprosta-5,13-dien-1-oic acid	(5Z,13E,15S)-9alpha,11alpha-epidioxy-15-hydroxyprosta-5,13-dienoic acid	C20H32O5	(5Z,13E,15S)-9alpha,11alpha-Epidioxy-15-hydroxyprosta-5,13-dienoate	352.46508	YIBNHAJFJUQSRA-YNNPMVKQSA-N	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1	PGH2	CCCCC[C@H](O)\\C=C\\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\\C=C/CCCC(O)=O		chebi:61121	chebi:35681	chebi:26344	chebi:25702		beilstein	1598632;	;cas	42935-17-1;	;kegg	C00427;	;formula	C20H32O5;	;lipid_maps_instance	LMFA03010010
chebi:75743				(+)-taxifolin 3-O-beta-D-arabinopyranoside		(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl beta-D-arabinopyranoside	(2R,3R)-taxifolin 3-O-beta-D-arabinopyranoside	InChI=1S/C20H20O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17-26,28H,6H2/t12-,15-,17+,18-,19+,20+/m1/s1	O[C@@H]1CO[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O	C20H20O11	UKSPRKDZNYSFRL-DLFMYMFESA-N	436.36620		chebi:48024	chebi:38742	chebi:72730		reaxys	8123682;	;formula	C20H20O11
chebi:62010				maltoheptaose		ZHZITDGOAFCURV-VVTKTIMZSA-N	alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose	alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glc	C42H72O36	OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O	1152.99950	InChI=1S/C42H72O36/c43-1-9(51)17(53)31(10(52)2-44)73-38-26(62)20(56)33(12(4-46)68-38)75-40-28(64)22(58)35(14(6-48)70-40)77-42-30(66)24(60)36(16(8-50)72-42)78-41-29(65)23(59)34(15(7-49)71-41)76-39-27(63)21(57)32(13(5-47)69-39)74-37-25(61)19(55)18(54)11(3-45)67-37/h1,9-42,44-66H,2-8H2/t9-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+/m0/s1				cas	34620-78-5;	;reaxys	79716;	;formula	C42H72O36
chebi:105180				5-[(6-methyl-2-oxo-1H-quinolin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione		C15H11N3O4	ILJUOPDTYBNOCY-UHFFFAOYSA-N	InChI=1S/C15H11N3O4/c1-7-2-3-11-8(4-7)5-9(12(19)16-11)6-10-13(20)17-15(22)18-14(10)21/h2-6H,1H3,(H,16,19)(H2,17,18,20,21,22)	297.266	CC1=CC2=C(C=C1)NC(=O)C(=C2)C=C3C(=O)NC(=O)NC3=O				lincs	LSM-16543;	;formula	C15H11N3O4
chebi:78867				tetracosatetraenoic acid		tetracosatetraenoic acids		chebi:26208	chebi:59202	chebi:27283		
chebi:118769				N-[(2S,3R,6S)-6-[2-[4-(4-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-methylbenzenesulfonamide		CC1=CC=CC=C1S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCN3C=C(N=N3)C4=CC=C(C=C4)F	KDMIEVSCRLGCNO-TUNNFDKTSA-N	InChI=1S/C23H27FN4O4S/c1-16-4-2-3-5-23(16)33(30,31)26-20-11-10-19(32-22(20)15-29)12-13-28-14-21(25-27-28)17-6-8-18(24)9-7-17/h2-9,14,19-20,22,26,29H,10-13,15H2,1H3/t19-,20+,22+/m0/s1	C23H27FN4O4S	474.550				lincs	LSM-30218;	;formula	C23H27FN4O4S
chebi:122290				2-[(2S,5R,6R)-5-[[2-(dimethylamino)-1-oxoethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(4-methoxyphenyl)methyl]acetamide		CN(C)CC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CC(=O)NCC2=CC=C(C=C2)OC	InChI=1S/C20H31N3O5/c1-23(2)12-20(26)22-17-9-8-16(28-18(17)13-24)10-19(25)21-11-14-4-6-15(27-3)7-5-14/h4-7,16-18,24H,8-13H2,1-3H3,(H,21,25)(H,22,26)/t16-,17+,18-/m0/s1	393.478	C20H31N3O5	AFXALTHXBUYGQN-KSZLIROESA-N		chebi:22475		lincs	LSM-33733;	;formula	C20H31N3O5
chebi:88654				PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:0)		1-Docosahexaenoyl-2-myristoyl-sn-glycero-3-phosphocholine	C44H76NO8P	Phosphatidylcholine(36:6)	WJBQZCVRYZHPRT-VPDRWISVSA-N	PC(22:6/14:0)	GPCho(22:6/14:0)	Lecithin	778.052	GPCho(22:6w3/14:0)	C([C@@](COC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,25,27,30,32,42H,6-7,9,11-13,15,17-18,21,24,26,28-29,31,33-41H2,1-5H3/b10-8-,16-14-,20-19-,23-22-,27-25-,32-30-/t42-/m1/s1	Phosphatidylcholine(22:6/14:0)	(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	PC(22:6w3/14:0)	PC(22:6n3/14:0)	GPCho(36:6)	GPCho(22:6n3/14:0)	PC(36:6)	PC aa C36:6	Phosphatidylcholine(22:6w3/14:0)	Phosphatidylcholine(22:6n3/14:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08722;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H76NO8P;	;pmid	24023812
chebi:123004				2-[(1S,3S,4aR,9aS)-6-[(2-cyclopropyl-1-oxoethyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		375.416	RBGXSVUHPLBJIK-IDVHHABFSA-N	C20H25NO6	COC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4	InChI=1S/C20H25NO6/c1-25-19(24)9-13-8-15-14-7-12(21-18(23)6-11-2-3-11)4-5-16(14)27-20(15)17(10-22)26-13/h4-5,7,11,13,15,17,20,22H,2-3,6,8-10H2,1H3,(H,21,23)/t13-,15+,17-,20-/m0/s1				lincs	LSM-34447;	;formula	C20H25NO6
chebi:95598				3-(2,5-difluorophenyl)-1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)NC3=C(C=CC(=C3)F)F)[C@H](C)CO	InChI=1S/C26H30F2N4O5/c1-16-13-32(17(2)15-33)25(34)20-10-18(6-5-9-36-4)12-29-24(20)37-23(16)14-31(3)26(35)30-22-11-19(27)7-8-21(22)28/h7-8,10-12,16-17,23,33H,9,13-15H2,1-4H3,(H,30,35)/t16-,17-,23+/m1/s1	C26H30F2N4O5	516.538	SYMAGNSCDPNOSH-QZMQVMSPSA-N				lincs	LSM-6977;	;formula	C26H30F2N4O5
chebi:120771				N-(3-ethylphenyl)-2-phenoxyacetamide		C16H17NO2	255.312	CVEIFNMXAKDUFP-UHFFFAOYSA-N	InChI=1S/C16H17NO2/c1-2-13-7-6-8-14(11-13)17-16(18)12-19-15-9-4-3-5-10-15/h3-11H,2,12H2,1H3,(H,17,18)	CCC1=CC(=CC=C1)NC(=O)COC2=CC=CC=C2		chebi:13248		lincs	LSM-32213;	;formula	C16H17NO2
chebi:49028				acetimidic acid		InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)	59.06724	CC(O)=N	C2H5NO	DLFVBJFMPXGRIB-UHFFFAOYSA-N	ethanimidic acid	acetimidic acid				beilstein	2231425;	;pmid	18767022	17311153;	;formula	C2H5NO;	;reaxys	2231425
chebi:100182				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		ISBRQPNQXSURAN-XASBYKNISA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	InChI=1S/C28H34N2O6/c1-17(18-5-3-2-4-6-18)29-26(32)15-21-14-23-22-13-20(30-28(33)19-9-11-34-12-10-19)7-8-24(22)36-27(23)25(16-31)35-21/h2-8,13,17,19,21,23,25,27,31H,9-12,14-16H2,1H3,(H,29,32)(H,30,33)/t17-,21+,23+,25+,27-/m1/s1	C28H34N2O6	494.580				lincs	LSM-11559;	;formula	C28H34N2O6
chebi:30034		chebi:2975		(7R,8Z)-bacteriochlorophyll b		InChI=1S/C55H73N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h13,25,27-32,34-35,40,51H,14-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+,39-13-;/t31-,32-,34-,35+,40+,51-;/m1./s1	IOOQHEFLQLMYPZ-GNQFORKWSA-M	C55H72MgN4O6	(7R,8Z)-bacteriochlorophyll b	COC(=O)[C@H]1C(=O)c2c(C)c3=CC4=N\\C(=C/c5c(C(C)=O)c(C)c6\\C=C7/N=C([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]7C)C1=c2n3[Mg]n56)[C@H](C)C/4=C/C	909.48854	Bacterio-chlorophyll b		chebi:22686		beilstein	1208905;	;pdbechem	BCB;	;kegg	C11243;	;formula	C55H72MgN4O6
chebi:123571				1-[(2R,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2-fluorophenyl)urea		C1C[C@@H]([C@@H](O[C@H]1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CO)NC(=O)NC3=CC=CC=C3F	InChI=1S/C21H25ClFN3O5S/c22-14-5-8-16(9-6-14)32(29,30)24-12-11-15-7-10-19(20(13-27)31-15)26-21(28)25-18-4-2-1-3-17(18)23/h1-6,8-9,15,19-20,24,27H,7,10-13H2,(H2,25,26,28)/t15-,19+,20+/m1/s1	FXQPIHLBIKTXQP-XPGWFJOJSA-N	485.959	C21H25ClFN3O5S				lincs	LSM-35013;	;formula	C21H25ClFN3O5S
chebi:132673				phosphatidylethanolamine P-36:4		Phosphatidylethanolamine(P-36:4)	C(OC[C@H](COP(OCC[NH3+])(=O)[O-])OC(*)=O)=C*	PE(P-36:4)	C41H74NO7P	267.173	PE P-36:4		chebi:17476		formula	C41H74NO7P
chebi:59052				1,1-dihydroxy-3-ethoxy-2-butanone		3-Ethoxy-1,1-dihydroxy-2-butanone	ketoxalum	3-ethoxy-1,1-dihydroxybutan-2-one	CCOC(C)C(=O)C(O)O	YRCRRHNVYVFNTM-UHFFFAOYSA-N	kethoxal	InChI=1S/C6H12O4/c1-3-10-4(2)5(7)6(8)9/h4,6,8-9H,3H2,1-2H3	beta-Ethoxy-alpha-ketobutyraldehyde	C6H12O4	148.15710	Chetossale		chebi:22951	chebi:63733		beilstein	8677948;	;cas	27762-78-3;	;kegg	D04651;	;formula	C6H12O4
chebi:76105				(R)-laudanine		C20H25NO4	5-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-methoxyphenol	COc1ccc(C[C@H]2N(C)CCc3cc(OC)c(OC)cc23)cc1O	InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m1/s1	343.41680	MPYHGNAJOKCMAQ-MRXNPFEDSA-N	(-)-laudanine		chebi:76103		kegg	C09555;	;hmdb	HMDB30211;	;formula	C20H25NO4;	;cas	301-21-3;	;reaxys	96362;	;knapsack	C00001875;	;pmid	15353584
chebi:107341				2-(8-quinolinylthio)acetic acid phenacyl ester		InChI=1S/C19H15NO3S/c21-16(14-6-2-1-3-7-14)12-23-18(22)13-24-17-10-4-8-15-9-5-11-20-19(15)17/h1-11H,12-13H2	337.394	C1=CC=C(C=C1)C(=O)COC(=O)CSC2=CC=CC3=C2N=CC=C3	WQUDGLWZETZHQW-UHFFFAOYSA-N	C19H15NO3S		chebi:76224		lincs	LSM-18695;	;formula	C19H15NO3S
chebi:37679				beta-L-mannose		180.15588	C6H12O6	OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m0/s1	WQZGKKKJIJFFOK-YJRYQGEOSA-N	beta-L-mannopyranose		chebi:37677		beilstein	1723635;	;formula	C6H12O6
chebi:39730				2',3'-dideoxyadenosine 5'-monophosphate		315.22262	InChI=1S/C10H14N5O5P/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(20-7)3-19-21(16,17)18/h4-7H,1-3H2,(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1	C10H14N5O5P	PUSXDQXVJDGIBK-NKWVEPMBSA-N	[(2S,5R)-5-(6-amino-9H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate	2',3'-DIDEOXYADENOSINE-5'-MONOPHOSPHATE	[H]OP(=O)(O[H])OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c(nc([H])nc23)N([H])[H])C([H])([H])C1([H])[H]		chebi:36993		pdbechem	2DA;	;formula	C10H14N5O5P
chebi:121190				N-(2-butan-2-ylphenyl)-7-nitro-1H-indole-2-carboxamide		337.373	NKVPZUGKXCVNQJ-UHFFFAOYSA-N	CCC(C)C1=CC=CC=C1NC(=O)C2=CC3=C(N2)C(=CC=C3)[N+](=O)[O-]	C19H19N3O3	InChI=1S/C19H19N3O3/c1-3-12(2)14-8-4-5-9-15(14)21-19(23)16-11-13-7-6-10-17(22(24)25)18(13)20-16/h4-12,20H,3H2,1-2H3,(H,21,23)				lincs	LSM-32633;	;formula	C19H19N3O3
chebi:42176				2',3'-dideoxycytidine 5'-monophosphate		291.19784	InChI=1S/C9H14N3O6P/c10-7-3-4-12(9(13)11-7)8-2-1-6(18-8)5-17-19(14,15)16/h3-4,6,8H,1-2,5H2,(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1	C9H14N3O6P	2',3'-DIDEOXYCYTIDINE-5'-MONOPHOSPHATE	[(2S,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate	[H]OP(=O)(O[H])OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])c([H])c(nc2=O)N([H])[H])C([H])([H])C1([H])[H]	RAJMXAZJKUGYGW-POYBYMJQSA-N		chebi:36995		pdbechem	DOC;	;formula	C9H14N3O6P
chebi:119618				(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C27H33N3O6	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	InChI=1S/C27H33N3O6/c1-18-13-30(19(2)16-31)27(32)22-10-20(6-5-9-33-4)12-28-26(22)36-25(18)15-29(3)14-21-7-8-23-24(11-21)35-17-34-23/h7-8,10-12,18-19,25,31H,9,13-17H2,1-4H3/t18-,19+,25-/m0/s1	KFAQLLCHSMBKLV-CEYNDMKZSA-N	495.568				lincs	LSM-31064;	;formula	C27H33N3O6
chebi:113521				(8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		473.566	C24H35N5O5	InChI=1S/C24H35N5O5/c1-17-10-29(18(2)14-30)24(31)5-4-8-28-12-20(25-26-28)15-32-23(17)13-27(3)11-19-6-7-21-22(9-19)34-16-33-21/h6-7,9,12,17-18,23,30H,4-5,8,10-11,13-16H2,1-3H3/t17-,18+,23-/m1/s1	ZLSVBQPGKZIPOU-IEGUWTFLSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-24928;	;formula	C24H35N5O5
chebi:98118				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(propylcarbamoyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid		330.377	DUBDZBJJIAHCBK-QNWHQSFQSA-N	InChI=1S/C15H26N2O6/c1-2-5-16-15(21)17-7-10(18)8-22-9-13-12(17)4-3-11(23-13)6-14(19)20/h10-13,18H,2-9H2,1H3,(H,16,21)(H,19,20)/t10-,11+,12-,13+/m0/s1	CCCNC(=O)N1C[C@@H](COC[C@@H]2[C@@H]1CC[C@@H](O2)CC(=O)O)O	C15H26N2O6				lincs	LSM-9497;	;formula	C15H26N2O6
chebi:50251				(4R,7R)-7-isopropyl-4-methyloxepan-2-one		InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1	(4R,7R)-4-methyl-7-(propan-2-yl)oxepan-2-one	GGAXPLCKKANQED-RKDXNWHRSA-N	(4R,7R)-4-methyl-7-(1-methylethyl)oxepan-2-one	C10H18O2	C[C@@H]1CC[C@@H](OC(=O)C1)C(C)C	170.24870		chebi:50243		beilstein	5477031;	;formula	C10H18O2
chebi:127201				(6R,7R,8S)-8-(hydroxymethyl)-7-[4-(4-methoxyphenyl)phenyl]-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C27H27N3O4	InChI=1S/C27H27N3O4/c1-34-22-11-9-19(10-12-22)18-5-7-20(8-6-18)27-23-15-29(16-26(33)30(23)24(27)17-31)25(32)14-21-4-2-3-13-28-21/h2-13,23-24,27,31H,14-17H2,1H3/t23-,24+,27+/m0/s1	457.522	DFATUARXDJAGGJ-CLCZQPDDSA-N	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CC=CC=N5				lincs	LSM-38761;	;formula	C27H27N3O4
chebi:105257				4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3-nitrobenzenesulfonamide		C15H15N3O6S	InChI=1S/C15H15N3O6S/c16-25(21,22)11-5-6-12(13(7-11)18(19)20)17-8-10-9-23-14-3-1-2-4-15(14)24-10/h1-7,10,17H,8-9H2,(H2,16,21,22)	C1C(OC2=CC=CC=C2O1)CNC3=C(C=C(C=C3)S(=O)(=O)N)[N+](=O)[O-]	365.363	RRTOSGUNHAFDKQ-UHFFFAOYSA-N		chebi:35358		lincs	LSM-16620;	;formula	C15H15N3O6S
chebi:121616				N-(3,4-dichlorophenyl)-6-(1-imidazolyl)-3-pyridazinamine		CENQALGCQDZJLK-UHFFFAOYSA-N	InChI=1S/C13H9Cl2N5/c14-10-2-1-9(7-11(10)15)17-12-3-4-13(19-18-12)20-6-5-16-8-20/h1-8H,(H,17,18)	C13H9Cl2N5	C1=CC(=C(C=C1NC2=NN=C(C=C2)N3C=CN=C3)Cl)Cl	306.150		chebi:23697		lincs	LSM-33059;	;formula	C13H9Cl2N5
chebi:125964				2-cyclopropyl-1-[(2R,3R)-1-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		TWVMRGSVCHLTGK-JTHBVZDNSA-N	InChI=1S/C24H27FN2O2/c25-20-8-4-5-18(11-20)13-27-21(14-28)23(19-6-2-1-3-7-19)24(27)15-26(16-24)22(29)12-17-9-10-17/h1-8,11,17,21,23,28H,9-10,12-16H2/t21-,23+/m0/s1	394.483	C24H27FN2O2	C1CC1CC(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4=CC(=CC=C4)F)CO)C5=CC=CC=C5				lincs	LSM-37531;	;formula	C24H27FN2O2
chebi:123458				1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]urea		C26H30N4O6	JSIXEHNVWQRETH-IMSXRSKXSA-N	C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@@H]3C=C[C@H]([C@@H](O3)CO)NC(=O)NC4=CC5=C(C=C4)OCO5	494.541	InChI=1S/C26H30N4O6/c31-16-24-21(28-26(33)27-18-6-9-22-23(14-18)35-17-34-22)8-7-20(36-24)15-25(32)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-9,14,20-21,24,31H,10-13,15-17H2,(H2,27,28,33)/t20-,21+,24-/m0/s1				lincs	LSM-34900;	;formula	C26H30N4O6
chebi:9054				Sclerosporin		C15H22O2	234.335	CC(C)[C@H]1CC=C([C@@H]2CCC(C)=C[C@H]12)C(O)=O	InChI=1S/C15H22O2/c1-9(2)11-6-7-13(15(16)17)12-5-4-10(3)8-14(11)12/h7-9,11-12,14H,4-6H2,1-3H3,(H,16,17)/t11-,12+,14-/m1/s1	WMNZIVZTRJKKHL-MBNYWOFBSA-N	Sclerosporin				cas	66419-03-2;	;kegg	C09721;	;knapsack	C00003184;	;formula	C15H22O2
chebi:116223				3-[4-(4-morpholinylsulfonyl)phenyl]propanoic acid [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] ester		C20H22ClN3O6S	InChI=1S/C20H22ClN3O6S/c21-16-4-7-18(22-13-16)23-19(25)14-30-20(26)8-3-15-1-5-17(6-2-15)31(27,28)24-9-11-29-12-10-24/h1-2,4-7,13H,3,8-12,14H2,(H,22,23,25)	467.925	C1COCCN1S(=O)(=O)C2=CC=C(C=C2)CCC(=O)OCC(=O)NC3=NC=C(C=C3)Cl	GQHGLXNBBCWJGE-UHFFFAOYSA-N		chebi:35358		lincs	LSM-27679;	;formula	C20H22ClN3O6S
chebi:2318				8-Epiiridodial glucoside		InChI=1S/C16H26O7/c1-7-3-4-9-8(2)6-21-15(11(7)9)23-16-14(20)13(19)12(18)10(5-17)22-16/h6-7,9-20H,3-5H2,1-2H3/t7-,9-,10-,11-,12-,13+,14-,15+,16+/m1/s1	UKWQRDBDDIGHEQ-XLOWEYQUSA-N	C16H26O7	330.374	C[C@@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C	8-Epiiridodial glucoside				kegg	C11656;	;formula	C16H26O7
chebi:4748				Echinone		Echinone	SCIUCADXFKAPEB-INIZCTEOSA-N	C19H20O6	COc1c(cc(O)c2C(=O)C=CC(=O)c12)[C@H](CC=C(C)C)OC(C)=O	InChI=1S/C19H20O6/c1-10(2)5-8-16(25-11(3)20)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24-4/h5-7,9,16,23H,8H2,1-4H3/t16-/m0/s1	344.359		chebi:47622	chebi:132157		cas	80348-65-8;	;kegg	C10338;	;knapsack	C00002820;	;formula	C19H20O6
chebi:36449				2-methylbutylglucosinolate		C12H22NO9S2	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/CC(CC)C	SPOQDEMWLUGCEW-VCAXDSDXSA-M	InChI=1S/C12H23NO9S2/c1-3-6(2)4-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(5-14)21-12/h6-7,9-12,14-17H,3-5H2,1-2H3,(H,18,19,20)/p-1/b13-8-/t6?,7-,9-,10+,11-,12+/m1/s1	1-S-[(1Z)-3-methyl-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose	388.437		chebi:36445		agr	IND92021112;	;formula	C12H22NO9S2
chebi:84785				1-palmitoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine		PC(16:0/18:2)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	C42H80NO8P	757.5622		chebi:64516	chebi:57643		formula	C42H80NO8P
chebi:104903				2-(1,3-benzothiazol-2-yl)-5-methyl-3-pyrazolamine		C11H10N4S	InChI=1S/C11H10N4S/c1-7-6-10(12)15(14-7)11-13-8-4-2-3-5-9(8)16-11/h2-6H,12H2,1H3	CC1=NN(C(=C1)N)C2=NC3=CC=CC=C3S2	MAVWAUNAOWRFBW-UHFFFAOYSA-N	230.290				lincs	LSM-16266;	;formula	C11H10N4S
chebi:106126				LSM-17487		NLMWZCLTQNAKQL-CSODHUTKSA-N	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO	C23H30N4O5S	474.575	InChI=1S/C23H30N4O5S/c1-5-6-18-7-8-22-20(11-18)32-21(14-26(4)23(29)19-12-24-9-10-25-19)16(2)13-27(17(3)15-28)33(22,30)31/h5-12,16-17,21,28H,13-15H2,1-4H3/t16-,17+,21+/m0/s1		chebi:37622		lincs	LSM-17487;	;formula	C23H30N4O5S
chebi:79139				oscr#17		FDWVWTCEWSMDGI-DSKDDBFVSA-N	330.41650	11-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-undecenoic acid	C[C@@H]1O[C@@H](OCCCCCCCC\\C=C\\C(O)=O)[C@H](O)C[C@H]1O	C17H30O6	InChI=1S/C17H30O6/c1-13-14(18)12-15(19)17(23-13)22-11-9-7-5-3-2-4-6-8-10-16(20)21/h8,10,13-15,17-19H,2-7,9,11-12H2,1H3,(H,20,21)/b10-8+/t13-,14+,15+,17+/m0/s1	(2E)-11-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]undec-2-enoic acid		chebi:79020		cas	1355682-05-1;	;smid	oscr%2317;	;pmid	22239548;	;formula	C17H30O6;	;reaxys	22233408
chebi:59433				2-phospho-L-lactate		(2S)-2-phospholactate(2-)	(2S)-2-phospholactate dianion	CSZRNWHGZPKNKY-REOHCLBHSA-L	C[C@H](OP(O)([O-])=O)C([O-])=O	(2S)-2-phospholactate	2-phospho-L-lactate dianion	(2S)-2-[(hydroxyphosphinato)oxy]propanoate	C3H5O6P	168.04200	2-phospho-L-lactate(2-)	InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-2/t2-/m0/s1		chebi:38716		beilstein	3669296;	;pmid	18260642;	;formula	C3H5O6P
chebi:66736				Persenone B		C21H38O4	DSLYZXQQSWFUHY-FOCLMDBBSA-N	InChI=1S/C21H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-21(24)18-25-19(2)22/h15-16,21,24H,3-14,17-18H2,1-2H3/b16-15+	354.52400	CCCCCCCCCCCCC\\C=C\\C(=O)CC(O)COC(C)=O	2-Hydroxy-4-oxononadeca-5-en-1-yl-acetate		chebi:17135		pmid	10820058;	;formula	C21H38O4
chebi:98627				N-[(2S,3R,6R)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-fluorobenzamide		336.359	CN(C)C(=O)C[C@@H]1C=C[C@H]([C@H](O1)CO)NC(=O)C2=CC=C(C=C2)F	InChI=1S/C17H21FN2O4/c1-20(2)16(22)9-13-7-8-14(15(10-21)24-13)19-17(23)11-3-5-12(18)6-4-11/h3-8,13-15,21H,9-10H2,1-2H3,(H,19,23)/t13-,14+,15+/m0/s1	C17H21FN2O4	AKLLRXAVVXEIMF-RRFJBIMHSA-N				lincs	LSM-10006;	;formula	C17H21FN2O4
chebi:103043				LSM-14389		BCMXGMGGSHUCMP-AZOUXBGGSA-N	CCCNC(=O)N1[C@@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)OC)[C@H]1[C@H]([C@@H]2CO)C(=O)NC5CCC5	C27H34N4O5	InChI=1S/C27H34N4O5/c1-3-12-28-27(35)31-22-14-30-21(11-10-19(26(30)34)16-6-4-9-18(13-16)36-2)24(31)23(20(22)15-32)25(33)29-17-7-5-8-17/h4,6,9-11,13,17,20,22-24,32H,3,5,7-8,12,14-15H2,1-2H3,(H,28,35)(H,29,33)/t20-,22-,23+,24+/m1/s1	494.584				lincs	LSM-14389;	;formula	C27H34N4O5
chebi:119266				LSM-30715		InChI=1S/C33H39N3O5S/c1-22-14-16-26(17-15-22)42(39,40)34(4)19-30-23(2)18-36(24(3)20-37)33(38)32-31(27-11-7-6-10-25(27)21-41-30)28-12-8-9-13-29(28)35(32)5/h6-17,23-24,30,37H,18-21H2,1-5H3/t23-,24+,30+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)C5=CC=CC=C5N2C)[C@@H](C)CO	589.747	C33H39N3O5S	GTYKJOKWQTUGAM-QEGDFHJFSA-N		chebi:35358		lincs	LSM-30715;	;formula	C33H39N3O5S
chebi:89993				4-Methyl-3-penten-2-one, 9CI		98.143	Isopropylidene-Acetone	Mesityl oxide [UN1229] [Flammable liquid]	2-Methyl-2-penten-4-one	3-Isohexen-2-one	Mesityloxid(german)	4-Methyl-3-pentene-2-one	SHOJXDKTYKFBRD-UHFFFAOYSA-N	Methyl 2-methyl-1-propenyl ketone	1-Methylpent-2-en-4-one	4-Methylpent-3-en-2-one	2-Methyl-4-oxo-2-pentene	InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3	Oxyde de mesityle	4-Methyl-3-penten-2-one (mesityl oxide)	Methyl isobutenyl ketone	Mesityl oxide	CC(C)=CC(C)=O	4-Methyl-3-Penten-2-one	Isopropylidene acetone	Methyl 2,2-dimethylvinyl ketone	2-Methyl-2-pentenone-4	4-Metil-3-penten-2-one	2,2-Dimethylvinyl methyl ketone	Isopropylideneacetone	(CH3)2C=CHC(=O)CH3	Mesityloxyde	3-PENTEN,2-ONE,4-METHYL MESITYLOXIDE	FEMA 3368	Ossido di mesitile	Mesityloxid	Isobutenyl methyl ketone	4-methylpent-3-en-2-one	C6H10O	4-Methyl-3-penten-2-on				cas	141-79-7;	;hmdb	HMDB31563;	;pmid	17314143	24657864;	;formula	C6H10O
chebi:26992				threoses				chebi:33915		formula	
chebi:63614		chebi:7771		olsalazine sodium		disodium 3,3'-azobis (6-hydroxybenzoate)	InChI=1S/C14H10N2O6.2Na/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22;;/h1-6,17-18H,(H,19,20)(H,21,22);;/q;2*+1/p-2	[Na+].[Na+].Oc1ccc(cc1C([O-])=O)N=Nc1ccc(O)c(c1)C([O-])=O	C14H8N2Na2O6	ZJEFYLVGGFISGT-UHFFFAOYSA-L	disodium 3,3'-diazene-1,2-diylbis(6-hydroxybenzoate)	346.20270	Disodium 5,5'-azodisalicylate				kegg	D00727;	;formula	C14H8N2Na2O6;	;cas	6054-98-4;	;drugbank	DB01250;	;pmid	9726382	3609069	1442711	3448800	12000534	1760451	15555743	2890550	1359520	11534339	8102399	3203708	2356752	1711964;	;reaxys	9027885
chebi:115496				4-(5-formyl-2-furanyl)benzoic acid propyl ester		InChI=1S/C15H14O4/c1-2-9-18-15(17)12-5-3-11(4-6-12)14-8-7-13(10-16)19-14/h3-8,10H,2,9H2,1H3	258.270	IUSZPBINXWIYTP-UHFFFAOYSA-N	C15H14O4	CCCOC(=O)C1=CC=C(C=C1)C2=CC=C(O2)C=O		chebi:36054		lincs	LSM-26953;	;formula	C15H14O4
chebi:3855				Confertifolin		ZERYGJQXPPRRCW-SWLSCSKDSA-N	C15H22O2	234.335	Confertifolin	InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h12H,4-9H2,1-3H3/t12-,15+/m0/s1	CC1(C)CCC[C@@]2(C)[C@H]1CCC1=C2COC1=O				cas	1811-23-0;	;kegg	C09376;	;knapsack	C00003236;	;formula	C15H22O2
chebi:83206				albomycin delta1		[N(5)-acetyl-N(5)-(hydroxy-kappaO)-L-ornithyl-N(5)-acetyl-N(5)-(hydroxy-kappaO)-L-ornithyl-N(5)-acetyl-N(5)-(hydroxy-kappaO)-L-ornithyl-L-seryl-(3S)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrothiophen-2-yl]-D-serinato(3-)]iron	iron(3+) N(5)-acetyl-N(5)-oxido-L-ornithyl-N(5)-acetyl-N(5)-oxido-L-ornithyl-N(5)-acetyl-N(5)-oxido-L-ornithyl-L-seryl-(3S)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrothiophen-2-yl]-D-serine	KKRRFZFRCNSVCL-DFBZBFILSA-N	albomycin delta(1)	C36H55FeN10O18S	CC(=O)N1CCC[C@H](N)C(=O)N[C@H]2CCCN(O[Fe](O1)ON(CCC[C@H](NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)[C@H]1S[C@H]([C@H](O)[C@H]1O)n1ccc(=O)n(C)c1=O)C(O)=O)C(C)=O)C(C)=O	1003.78800	InChI=1S/C36H55N10O18S.Fe/c1-17(48)44(62)12-5-8-20(37)30(55)38-21(9-6-13-45(63)18(2)49)31(56)39-22(10-7-14-46(64)19(3)50)32(57)40-23(16-47)33(58)41-25(35(59)60)26(52)29-27(53)28(54)34(65-29)43-15-11-24(51)42(4)36(43)61;/h11,15,20-23,25-29,34,47,52-54H,5-10,12-14,16,37H2,1-4H3,(H,38,55)(H,39,56)(H,40,57)(H,41,58)(H,59,60);/q-3;+3/t20-,21-,22-,23-,25+,26-,27+,28+,29+,34+;/m0./s1		chebi:84688		cas	1414-39-7;	;formula	C36H55FeN10O18S
chebi:78428				1-alkyl-2-acyl-3-(beta-D-galactosyl)-sn-glycerol		1-O-alkyl-2-O-acyl-3-O-(beta-D-galactosyl)-sn-glycerol	OC[C@H]1O[C@@H](OC[C@@H](CO[*])OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O	1-alkyl-2-acyl-3-O-(beta-D-galactosyl)-sn-glycerol	C10H16O9R2	1-O-alkyl-2-acyl-3-O-(beta-D-galactosyl)-sn-glycerol		chebi:83262		formula	C10H16O9R2
chebi:31907				Nicotinyl alcohol tartrate		Nicotinyl alcohol tartrate	C6H7NO.C4H6O6				cas	6164-87-0;	;kegg	D01789;	;formula	C6H7NO.C4H6O6
chebi:111928				2-[[(5S,6R,9R)-5-methoxy-14-[(2-methoxy-1-oxoethyl)amino]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]methyl]benzoic acid		C28H37N3O7	527.610	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3C(=O)O	UNFSHZIULPNSJS-MPCDZSKCSA-N	InChI=1S/C28H37N3O7/c1-18-13-31(14-20-8-6-7-9-22(20)28(34)35)19(2)16-38-24-12-21(29-26(32)17-36-4)10-11-23(24)27(33)30(3)15-25(18)37-5/h6-12,18-19,25H,13-17H2,1-5H3,(H,29,32)(H,34,35)/t18-,19-,25-/m1/s1		chebi:24995		lincs	LSM-23341;	;formula	C28H37N3O7
chebi:31198				Ambroxol hydrochloride		C13H18Br2N2O.HCl	Ambroxol hydrochloride				cas	23828-92-4;	;kegg	D01479;	;formula	C13H18Br2N2O.HCl
chebi:38738				monomethoxyflavanone		monomethoxyflavanones		chebi:25240		formula	
chebi:97003				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)N=N2)[C@@H](C)CO	InChI=1S/C23H35N5O5S/c1-17-8-5-6-9-22(17)34(31,32)26(4)14-21-18(2)12-28(19(3)15-29)23(30)10-7-11-27-13-20(16-33-21)24-25-27/h5-6,8-9,13,18-19,21,29H,7,10-12,14-16H2,1-4H3/t18-,19+,21+/m1/s1	C23H35N5O5S	BGKHIKCFNCIYGU-DYXWJJEUSA-N	493.621		chebi:24995		lincs	LSM-8382;	;formula	C23H35N5O5S
chebi:51006		chebi:23589	chebi:61913	chebi:23917		unsaturated fatty acyl-CoA		unsaturated FA-CoA	unsaturated fatty acyl-CoAs	unsaturated acyl-CoA	dehydroacyl-CoA	dehydroacyl-CoAs	unsaturated fatty acyl-coenzyme A		chebi:37554		pmid	13152086
chebi:51515				N-butyrylbenzamide		N-butanoylbenzamide	C11H13NO2	CCCC(=O)NC(=O)c1ccccc1	N-(1-oxobutyl)benzamide	InChI=1S/C11H13NO2/c1-2-6-10(13)12-11(14)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H,12,13,14)	IZASOBLABHUGCO-UHFFFAOYSA-N	191.22646		chebi:51514		cas	7473-90-7;	;beilstein	2048076;	;formula	C11H13NO2
chebi:96083				2-[[[(4S,5S)-8-(4-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		KSASPYMRGHUFQD-OWOAZTCBSA-N	556.648	InChI=1S/C29H33FN2O6S/c1-19-15-32(20(2)18-33)39(36,37)28-13-10-22(21-8-11-24(30)12-9-21)14-26(28)38-27(19)17-31(3)16-23-6-4-5-7-25(23)29(34)35/h4-14,19-20,27,33H,15-18H2,1-3H3,(H,34,35)/t19-,20-,27+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC=CC=C4C(=O)O)[C@@H](C)CO	C29H33FN2O6S		chebi:22723		lincs	LSM-7462;	;formula	C29H33FN2O6S
chebi:95690				3-(2,4-dimethoxyphenyl)-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		InChI=1S/C25H38N6O6/c1-17-12-31(18(2)15-32)24(33)7-6-10-30-13-19(27-28-30)16-37-23(17)14-29(3)25(34)26-21-9-8-20(35-4)11-22(21)36-5/h8-9,11,13,17-18,23,32H,6-7,10,12,14-16H2,1-5H3,(H,26,34)/t17-,18+,23-/m1/s1	518.607	DZDKJIRUSJXCKT-IEGUWTFLSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)N=N2)[C@@H](C)CO	C25H38N6O6		chebi:24995		lincs	LSM-7069;	;formula	C25H38N6O6
chebi:25801				oxoproline		C5H7NO3	oxoproline		chebi:46701		formula	C5H7NO3
chebi:37599				bis(2-chloroethyl)amine		InChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2	142.02640	2-chloro-N-(2-chloroethyl)ethanamine	2,2'-dichlorodiethylamine	nornitrogen mustard	bis(2-chloroethyl)amine	NH-Lost	TXFLGZOGNOOEFZ-UHFFFAOYSA-N	C4H9Cl2N	ClCCNCCCl	bis(chloroethyl)amine				cas	334-22-5;	;beilstein	605316;	;kegg	C16552;	;gmelin	464204;	;formula	C4H9Cl2N
chebi:83514				isoproturon-didemethyl		178.23100	C10H14N2O	InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)	1-[4-(propan-2-yl)phenyl]urea	CC(C)c1ccc(NC(N)=O)cc1	N'-(4-isopropylphenyl)-urea	ABBKOIZWGCVCKE-UHFFFAOYSA-N				cas	56046-17-4;	;reaxys	2720648;	;formula	C10H14N2O
chebi:118629				2-[(2R,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]-N,N-dimethylacetamide		XITZEOXYAYTYOD-BPLDGKMQSA-N	356.439	CN(C)C(=O)C[C@H]1CC[C@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2	C16H24N2O5S	InChI=1S/C16H24N2O5S/c1-18(2)16(20)10-12-8-9-14(15(11-19)23-12)17-24(21,22)13-6-4-3-5-7-13/h3-7,12,14-15,17,19H,8-11H2,1-2H3/t12-,14-,15-/m1/s1				lincs	LSM-30078;	;formula	C16H24N2O5S
chebi:7457				Nalmefene		339.429	InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1	Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=C)CC[C@@]35O	WJBLNOPPDWQMCH-MBPVOVBZSA-N	C21H25NO3	Nalmefene				cas	55096-26-9;	;lincs	LSM-6644;	;kegg	C08027	D05111;	;formula	C21H25NO3
chebi:86902				methyl N-acetyl alpha-D-glucosaminide		InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9+/m1/s1	C9H17NO6	235.10558726399998	N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-oxan-3-yl]acetamide	N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-methylol-tetrahydropyran-3-yl]acetamide	N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3-yl]acetamide	ZEVOCXOZYFLVKN-OKNNCHMLSA-N	[C@H]1([C@H]([C@@H]([C@H](O[C@@H]1OC)CO)O)O)NC(=O)C	N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-oxan-3-yl]ethanamide				cas	6082-04-8;	;formula	C9H17NO6
chebi:97850				N-[(5S,6S,9R)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC(=CC=C3)F	501.591	KGYIFIZLZVXLPC-OSWQYVSFSA-N	InChI=1S/C27H36FN3O5/c1-18-13-31(14-20-7-6-8-21(28)11-20)19(2)16-36-24-12-22(29-26(32)17-34-4)9-10-23(24)27(33)30(3)15-25(18)35-5/h6-12,18-19,25H,13-17H2,1-5H3,(H,29,32)/t18-,19+,25+/m0/s1	C27H36FN3O5		chebi:24995		lincs	LSM-9229;	;formula	C27H36FN3O5
chebi:45409		chebi:8873		ritonavir		NCDNCNXCDXHOMX-XGKFQTDJSA-N	ritonavir	CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1	N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-N(2)-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide	InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1	720.94400	C37H48N6O5S2		chebi:23003	chebi:37622		wikipedia	Ritonavir;	;lincs	LSM-5623;	;kegg	C07240	D00427;	;hmdb	HMDB14646;	;formula	C37H48N6O5S2;	;cas	155213-67-5;	;pdbechem	RIT;	;reaxys	768009;	;pmid	9585800	11363517	11363397	9140265	11363184	11363329	11363086	8568292	11996889	9278209	24202050	11363300
chebi:44491				4-(\{5-[(2-aminoethyl)amino]-2,4-dinitrophenyl\}amino)-TEMPO		N-(2-aminoethyl)-4,6-dinitro-N'-(2,2,6,6-tetramethyl-1-oxido-piperidin-4-yl)benzene-1,3-diamine	[4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino)-2,2,6,6-tetramethylpiperidin-1-yl]oxidanyl	N-(2-AMINO-ETHYL)-4,6-DINITRO-N'-(2,2,6,6-TETRAMETHYL-1-OXY-PIPERIDIN-4-YL)-BENZENE-1,3-DIAMINE	395.43350	C17H27N6O5	CC1(C)CC(CC(C)(C)N1[O])Nc1cc(NCCN)c(cc1[N+]([O-])=O)[N+]([O-])=O	YKHCZDZMODGNFT-UHFFFAOYSA-N	InChI=1S/C17H27N6O5/c1-16(2)9-11(10-17(3,4)23(16)28)20-13-7-12(19-6-5-18)14(21(24)25)8-15(13)22(26)27/h7-8,11,19-20H,5-6,9-10,18H2,1-4H3				pdb	1BAF;	;pmid	1920408;	;formula	C17H27N6O5
chebi:93822				2-amino-2-(3,5-dihydroxyphenyl)acetic acid		183.162	HOOWCUZPEFNHDT-UHFFFAOYSA-N	InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)	C1=C(C=C(C=C1O)O)C(C(=O)O)N	C8H9NO4		chebi:33704		lincs	LSM-4358;	;formula	C8H9NO4
chebi:62593				(2R)-2-[(1R)-1-hydroxy-18-\{(1S,2R)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl\}octadecyl]hexacosanoic acid		1254.24100	CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O	AAIWMXAOKUXQTP-XAJBLSMSSA-N	(2R)-2-[(1R)-1-hydroxy-18-{(1S,2R)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid	InChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-82(85(87)88)83(86)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-80-78-81(80)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-84(89-4)79(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)/t79-,80-,81+,82+,83+,84-/m0/s1	C85H168O4		chebi:62583		pmid	20875402;	;formula	C85H168O4
chebi:116784				2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]-5-tetrazolyl]propyl]-1-piperazinyl]-1,3-benzothiazole		CCC(C1=NN=NN1CS(=O)(=O)C2=CC=C(C=C2)C)N3CCN(CC3)C4=NC5=CC=CC=C5S4	GYKMEFCRUFUXED-UHFFFAOYSA-N	InChI=1S/C23H27N7O2S2/c1-3-20(22-25-26-27-30(22)16-34(31,32)18-10-8-17(2)9-11-18)28-12-14-29(15-13-28)23-24-19-6-4-5-7-21(19)33-23/h4-11,20H,3,12-16H2,1-2H3	497.639	C23H27N7O2S2				lincs	LSM-28236;	;formula	C23H27N7O2S2
chebi:40536				(S)-2-amino-6-boronohexanoate		173.98300	(2S)-2-amino-6-boronohexanoate	6-(dihydroxyboryl)-L-norleucinate	(S)-2-amino-6-boronohexanoate	HFKKMXCOJQIYAH-YFKPBYRVSA-M	InChI=1S/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/p-1/t5-/m0/s1	N[C@@H](CCCCB(O)O)C([O-])=O	C6H13BNO4	6-borono-L-norleucinate		chebi:33558		pdbechem	ABH;	;formula	C6H13BNO4
chebi:127737				LSM-39294		InChI=1S/C29H35N3O5/c1-31-15-14-23-12-13-25(35-3)26(37-23)19-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23-,25+,26-/m0/s1	PPQNLGLVWDESKN-LJCOXQHRSA-N	CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	505.606	C29H35N3O5		chebi:24995		lincs	LSM-39294;	;formula	C29H35N3O5
chebi:110412				2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		CCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)N(C)C	InChI=1S/C19H28N2O4/c1-4-7-20-18(23)10-13-9-15-14-8-12(21(2)3)5-6-16(14)25-19(15)17(11-22)24-13/h5-6,8,13,15,17,19,22H,4,7,9-11H2,1-3H3,(H,20,23)/t13-,15-,17+,19+/m1/s1	OCZIBHZIBGZVHV-OVLVRJBISA-N	348.437	C19H28N2O4				lincs	LSM-21860;	;formula	C19H28N2O4
chebi:62477				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp		alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	Fucalpha1->2Galbeta1->3GlcNAcbeta1->3Galalpha1->4Galbeta1->4Glc	C38H65NO30	GTDZRNBIPFWIHJ-DXXWINOZSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C38H65NO30/c1-8-16(46)20(50)25(55)35(59-8)69-32-21(51)17(47)10(3-40)63-38(32)67-30-15(39-9(2)45)34(61-11(4-41)18(30)48)68-31-19(49)12(5-42)62-37(27(31)57)66-29-14(7-44)64-36(26(56)23(29)53)65-28-13(6-43)60-33(58)24(54)22(28)52/h8,10-38,40-44,46-58H,3-7H2,1-2H3,(H,39,45)/t8-,10+,11+,12+,13+,14+,15+,16+,17-,18+,19-,20+,21-,22+,23+,24+,25-,26+,27+,28+,29-,30+,31-,32+,33?,34-,35-,36-,37+,38-/m0/s1	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-D-glucos	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-Glc	1015.91140				pmid	3944091;	;formula	C38H65NO30
chebi:29209				dithionate(2-)		O6S2	2,2,3,3-tetraoxido-1,4-dioxy-2,3-disulfy-[4]catenate(2-)	[O3SSO3](2-)	bis(trioxidosulfate)(S--S)(2-)	dithionate	[S2O6](2-)	160.12840	RMGVZKRVHHSUIM-UHFFFAOYSA-L	InChI=1S/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2	[O-]S(=O)(=O)S([O-])(=O)=O				cas	14781-81-8;	;formula	O6S2
chebi:48707				(-)-citrinin		InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1	(3R,4S)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid	(3R,4S)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid	CQIUKKVOEOPUDV-IYSWYEEDSA-N	250.24730	(3R-trans)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid	citrinin	C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C	C13H14O5		chebi:48708		cas	518-75-2;	;beilstein	5282243	88597;	;kegg	C16765;	;knapsack	C00029979;	;formula	C13H14O5
chebi:90309				beta-hydroxyorcein		C=12C=C(C(=C(C1N=C3C(O2)=CC(C(=C3C)C4=C(C=C(C=C4O)O)C)=O)C)C=5C(=CC(=CC5C)O)O)O	VFUZPBURTIYOPG-UHFFFAOYSA-N	485.486	InChI=1S/C28H23NO7/c1-11-5-15(30)7-17(32)23(11)25-13(3)27-21(9-19(25)34)36-22-10-20(35)26(14(4)28(22)29-27)24-12(2)6-16(31)8-18(24)33/h5-10,30-34H,1-4H3	C28H23NO7	cis-2,8-bis(2,4-dihydroxy-6-methylphenyl)-7-hydroxy-1,9-dimethyl-3H-phenoxazin-3-one		chebi:3992		formula	C28H23NO7
chebi:82794				(S)-ofurace		InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3/t11-/m0/s1	OWDLFBLNMPCXSD-NSHDSACASA-N	Cc1cccc(C)c1N([C@H]1CCOC1=O)C(=O)CCl	C14H16ClNO3	281.73500		chebi:82792		formula	C14H16ClNO3
chebi:130957				1-[(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-(dimethylamino)ethanone		C27H33ClN4O3	497.030	VAEHCXPWBSDNTK-QHCPKHFHSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)CN(C)C)CC5=CC=CC=C5Cl)CO	InChI=1S/C27H33ClN4O3/c1-29(2)13-24(34)32-16-27(17-32)15-31(12-18-7-5-6-8-21(18)28)23(14-33)26-25(27)20-10-9-19(35-4)11-22(20)30(26)3/h5-11,23,33H,12-17H2,1-4H3/t23-/m0/s1				lincs	LSM-42505;	;formula	C27H33ClN4O3
chebi:130477				[(1S,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		LVICBAVDXUVLQS-RQTOMXEWSA-N	482.526	C1[C@@H]2[C@@H]([C@H](N2CC3=CC4=C(C=C3)OCO4)CO)C5=CC=CC=C5N1S(=O)(=O)C6=CC=C(C=C6)F	InChI=1S/C25H23FN2O5S/c26-17-6-8-18(9-7-17)34(30,31)28-13-21-25(19-3-1-2-4-20(19)28)22(14-29)27(21)12-16-5-10-23-24(11-16)33-15-32-23/h1-11,21-22,25,29H,12-15H2/t21-,22-,25+/m1/s1	C25H23FN2O5S				lincs	LSM-42026;	;formula	C25H23FN2O5S
chebi:108889				4-chloro-N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	592.192	InChI=1S/C30H42ClN3O5S/c1-21-17-34(22(2)20-35)30(36)16-24-15-26(32-40(37,38)27-12-9-25(31)10-13-27)11-14-28(24)39-29(21)19-33(3)18-23-7-5-4-6-8-23/h9-15,21-23,29,32,35H,4-8,16-20H2,1-3H3/t21-,22+,29+/m0/s1	YELAEPJECDEDIZ-DKGMKSHISA-N	C30H42ClN3O5S		chebi:35358		lincs	LSM-20288;	;formula	C30H42ClN3O5S
chebi:94615				2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetic acid		CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O	C9H10N4O4	238.200	HCYFGRCYSCXKNQ-UHFFFAOYSA-N	InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)				lincs	LSM-5551;	;formula	C9H10N4O4
chebi:81219				1-Octen-3-ol-3-o-beta-D-xylopyranosyl(1->6)-beta-D-glucopyranoside		422.46730	CCCCCC(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C=C	InChI=1S/C19H34O10/c1-3-5-6-7-10(4-2)28-19-17(25)15(23)14(22)12(29-19)9-27-18-16(24)13(21)11(20)8-26-18/h4,10-25H,2-3,5-9H2,1H3/t10?,11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1	VXNMHZVTDWLWRX-ZNGULQCWSA-N	C19H34O10				kegg	C17614;	;formula	C19H34O10
chebi:82038				Pyriminobac		347.32270	CO\\N=C(/C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(O)=O	C16H17N3O6	DEIKMOQTJBGGAX-DJKKODMXSA-N	InChI=1S/C16H17N3O6/c1-9(19-24-4)10-6-5-7-11(14(10)15(20)21)25-16-17-12(22-2)8-13(18-16)23-3/h5-8H,1-4H3,(H,20,21)/b19-9+		chebi:35618		cas	136191-56-5;	;kegg	C18890;	;formula	C16H17N3O6
chebi:30125				tetrafluorochlorate(1-)		InChI=1S/ClF4/c2-1(3,4)5/q-1	F[Cl-](F)(F)F	ClF4(-)	111.44631	LRWFHPLMQGPJCY-UHFFFAOYSA-N	ClF4	tetrafluoridochlorate(1-)	[ClF4](-)				gmelin	259998;	;formula	ClF4
chebi:61457				UDP-beta-L-arabinopyranose(2-)		uridine 5'-diphospho-beta-L-arabinopyranose(2-)	O[C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O	534.25990	InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1	UDP-beta-L-arabinopyranose	UDP-beta-L-Arap dianion	C14H20N2O16P2	UDP-beta-L-arabinopyranose dianion	DQQDLYVHOTZLOR-IAZOVDBXSA-L	UDP-beta-L-Arap(2-)	uridine 5'-diphospho-beta-L-arabinopyranose dianion	uridine 5'-[3-(beta-L-arabinopyranosyl) diphosphate]				metacyc	CPD-12513;	;formula	C14H20N2O16P2;	;pmid	20149347	17182701	20057139
chebi:96813				3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		477.558	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@H](C)CO	RMZGJSLXUIRDMP-QMTMVMCOSA-N	C22H35N7O5	InChI=1S/C22H35N7O5/c1-14-10-28(15(2)12-30)20(31)7-6-8-29-18(9-23-26-29)13-33-19(14)11-27(5)22(32)24-21-16(3)25-34-17(21)4/h9,14-15,19,30H,6-8,10-13H2,1-5H3,(H,24,32)/t14-,15+,19+/m0/s1		chebi:24995		lincs	LSM-8192;	;formula	C22H35N7O5
chebi:70691				(+)-(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol		316.39150	O[C@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1	SENGGJLGUFGNIH-MRXNPFEDSA-N	4-[(3R)-3-hydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol	C19H24O4	InChI=1S/C19H24O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h5-6,8-10,12-13,16,20-23H,1-4,7,11H2/t16-/m1/s1		chebi:35681		reaxys	21038425;	;formula	C19H24O4
chebi:50873				titanium dioxide nanotube		TiO2 nanotube	titania nanotube	O2Ti		chebi:32234		formula	O2Ti
chebi:63733				aldehyde hydrate		CH3O2R	[H]C(O)(O)[*]	aldehyde hydrates		chebi:63732		formula	CH3O2R
chebi:102101				2-[(1R,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	540.605	C28H29FN2O6S	InChI=1S/C28H29FN2O6S/c1-17(18-5-3-2-4-6-18)30-27(33)15-21-14-24-23-13-20(9-12-25(23)37-28(24)26(16-32)36-21)31-38(34,35)22-10-7-19(29)8-11-22/h2-13,17,21,24,26,28,31-32H,14-16H2,1H3,(H,30,33)/t17-,21-,24+,26+,28-/m0/s1	SUQCIPRCFCPKOO-VULYSIACSA-N		chebi:35358		lincs	LSM-13461;	;formula	C28H29FN2O6S
chebi:111953				4-fluoro-N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		PXVIPBIFKVRXRA-DGGJZMOXSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C	457.539	InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-12-20(27-24(30)18-6-8-19(26)9-7-18)10-11-21(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23+/m1/s1	C25H32FN3O4		chebi:24995		lincs	LSM-23366;	;formula	C25H32FN3O4
chebi:84345				methyl nogalonate(1-)		nogalonic acid methyl ester(1-)	C21H15O8	395.33950	QBPKMZSXGLNWOB-UHFFFAOYSA-M	InChI=1S/C21H16O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,23,27H,6,8H2,1-2H3/p-1	COC(=O)Cc1cc2C(=O)c3cccc([O-])c3C(=O)c2c(O)c1C(=O)CC(C)=O	methyl nogalonate	7-acetoacetyl-8-hydroxy-6-(2-methoxy-2-oxoethyl)-9,10-dioxo-9,10-dihydroanthracen-1-olate				metacyc	CPD-15806;	;formula	C21H15O8
chebi:123628				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		InChI=1S/C30H32F3N5O5/c1-18-15-38(19(2)17-39)28(41)23-5-4-6-24(36-27(40)20-11-13-34-14-12-20)26(23)43-25(18)16-37(3)29(42)35-22-9-7-21(8-10-22)30(31,32)33/h4-14,18-19,25,39H,15-17H2,1-3H3,(H,35,42)(H,36,40)/t18-,19-,25+/m1/s1	599.602	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	HRGVVTOWQOHPBJ-RRQZXNHTSA-N	C30H32F3N5O5				lincs	LSM-35070;	;formula	C30H32F3N5O5
chebi:113055				1-(cycloheptylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea		C15H18F3N3S	C1CCCC(=NNC(=S)NC2=CC=CC=C2C(F)(F)F)CC1	InChI=1S/C15H18F3N3S/c16-15(17,18)12-9-5-6-10-13(12)19-14(22)21-20-11-7-3-1-2-4-8-11/h5-6,9-10H,1-4,7-8H2,(H2,19,21,22)	HICDIXCPXTXYDT-UHFFFAOYSA-N	329.385				lincs	LSM-24465;	;formula	C15H18F3N3S
chebi:31110				3-Dimethylallyl-4-hydroxybenzaldehyde		190.239	C12H14O2	InChI=1S/C12H14O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h3-4,6-8,14H,5H2,1-2H3	XHFURSFUHFDPTB-UHFFFAOYSA-N	3-Dimethylallyl-4-hydroxybenzaldehyde	CC(C)=CCc1cc(C=O)ccc1O				kegg	C12459;	;formula	C12H14O2
chebi:96464				N-[[(4S,5S)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		InChI=1S/C30H32FN3O5S/c1-21-18-34(22(2)20-35)40(37,38)29-11-9-23(8-10-25-6-4-5-7-26(25)31)16-27(29)39-28(21)19-33(3)30(36)17-24-12-14-32-15-13-24/h4-7,9,11-16,21-22,28,35H,17-20H2,1-3H3/t21-,22-,28+/m0/s1	FRFGYBSWUNYCIP-RXYILKCJSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@@H](C)CO	C30H32FN3O5S	565.658				lincs	LSM-7843;	;formula	C30H32FN3O5S
chebi:127991				N-[[(2S,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide		C23H30N2O4	QFILKHAMRPHMJJ-SJBKTWHCSA-N	398.496	InChI=1S/C23H30N2O4/c1-29-14-21(27)24-12-19-22(20(13-26)25(19)23(28)18-10-11-18)17-8-6-16(7-9-17)15-4-2-3-5-15/h4,6-9,18-20,22,26H,2-3,5,10-14H2,1H3,(H,24,27)/t19-,20-,22+/m1/s1	COCC(=O)NC[C@@H]1[C@@H]([C@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4				lincs	LSM-39547;	;formula	C23H30N2O4
chebi:84282				2-methyl-1,3-thiazolidine-2-carboxamide		CC1(NCCS1)C(N)=O	2-methyl-1,3-thiazolidine-2-carboxamide	146.21100	JMAFWCZDYHKNPQ-UHFFFAOYSA-N	C5H10N2OS	InChI=1S/C5H10N2OS/c1-5(4(6)8)7-2-3-9-5/h7H,2-3H2,1H3,(H2,6,8)		chebi:48881		reaxys	775200;	;formula	C5H10N2OS
chebi:85740				triacylglycerol 54:7		triacylglycerol(54:7)	C57H96O6	TAG(54:7)	877.3685	TG(54:7)	[*]C(=O)OCC(COC([*])=O)OC([*])=O		chebi:17855		formula	C57H96O6
chebi:10226				alpha-Cyclocostunolide		C15H20O2	232.319	InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h5,11-13H,2,4,6-8H2,1,3H3/t11-,12+,13-,15+/m0/s1	CC1=CCC[C@]2(C)CC[C@@H]3[C@H](OC(=O)C3=C)[C@@H]12	alpha-Cyclocostunolide	UHODXTMZSDNATP-SFDCQRBFSA-N				cas	2221-81-0;	;kegg	C09383;	;knapsack	C00003241;	;formula	C15H20O2
chebi:84936				ethyl stearate		C20H40O2	CCCCCCCCCCCCCCCCCC(=O)OCC	MVLVMROFTAUDAG-UHFFFAOYSA-N	InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3	ethyl octadecanoate	Stearic acid ethyl ester	312.53040		chebi:13209		cas	111-61-5;	;hmdb	HMDB34156;	;pmid	24794020	23922460;	;formula	C20H40O2;	;reaxys	1788183
chebi:61553				D-fructofuranose 6-phosphate		D-Fructose 6-phosphate	BGWGXPAPYGQALX-VRPWFDPXSA-N	InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1	260.13580	6-O-phosphono-D-fructofuranose	D-fructofuranose 6-phosphate	D-Fructose 6-phosphoric acid	C6H13O9P	OCC1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O	Neuberg ester				kegg	C00085;	;formula	C6H13O9P;	;cas	643-13-0;	;reaxys	2218203;	;knapsack	C00007305;	;pmid	8799493
chebi:103980				2-hydroxy-2-phenylacetic acid (1,2,6,6-tetramethyl-3-piperidinyl) ester		InChI=1S/C17H25NO3/c1-12-14(10-11-17(2,3)18(12)4)21-16(20)15(19)13-8-6-5-7-9-13/h5-9,12,14-15,19H,10-11H2,1-4H3	291.386	SXLHPJQSZRLJAE-UHFFFAOYSA-N	C17H25NO3	CC1C(CCC(N1C)(C)C)OC(=O)C(C2=CC=CC=C2)O				lincs	LSM-15334;	;formula	C17H25NO3
chebi:81624				7,8-Dihydropyrene-8-carboxylate		KJCULGPSFZKSBJ-UHFFFAOYSA-N	InChI=1S/C17H12O2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-8,14H,9H2,(H,18,19)	1,2-Dihydropyrene-1-carboxylate	C17H12O2	OC(=O)C1CC=c2ccc3cccc4ccc1c2c34	248.27600				kegg	C18273;	;formula	C17H12O2
chebi:121124				1,2-dihydroacenaphthylen-5-yl-[1-(2-pyridinylmethyl)-3-piperidinyl]methanone		C24H24N2O	LOHJNFDYGMTTSN-UHFFFAOYSA-N	C1CC(CN(C1)CC2=CC=CC=N2)C(=O)C3=C4C=CC=C5C4=C(CC5)C=C3	InChI=1S/C24H24N2O/c27-24(19-6-4-14-26(15-19)16-20-7-1-2-13-25-20)22-12-11-18-10-9-17-5-3-8-21(22)23(17)18/h1-3,5,7-8,11-13,19H,4,6,9-10,14-16H2	356.461				lincs	LSM-32567;	;formula	C24H24N2O
chebi:120142				3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxanyl]benzamide		InChI=1S/C22H27FN2O5S/c1-15-5-8-19(9-6-15)31(28,29)24-12-11-18-7-10-20(21(14-26)30-18)25-22(27)16-3-2-4-17(23)13-16/h2-6,8-9,13,18,20-21,24,26H,7,10-12,14H2,1H3,(H,25,27)/t18-,20-,21-/m1/s1	450.526	CC1=CC=C(C=C1)S(=O)(=O)NCC[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	NLJLXKOEVYKMMF-HMXCVIKNSA-N	C22H27FN2O5S				lincs	LSM-31585;	;formula	C22H27FN2O5S
chebi:101268				2-methoxy-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(3-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CN=CC=C3	C27H36N4O6	512.599	JHQFRDYLQMIJCM-XLNZFTOWSA-N	InChI=1S/C27H36N4O6/c1-18-14-31(26(33)11-20-7-6-10-28-13-20)19(2)16-37-23-9-8-21(29-25(32)17-35-4)12-22(23)27(34)30(3)15-24(18)36-5/h6-10,12-13,18-19,24H,11,14-17H2,1-5H3,(H,29,32)/t18-,19+,24+/m0/s1		chebi:24995		lincs	LSM-12635;	;formula	C27H36N4O6
chebi:32208				tetracenomycin M		InChI=1S/C19H16O7/c1-19(26)6-9(21)2-7-3-10-14(18(25)15(7)19)17(24)13-11(16(10)23)4-8(20)5-12(13)22/h3-5,9,20-22,25-26H,2,6H2,1H3	C19H16O7	1,3,8,10,11-pentahydroxy-10-methyl-7,8,9,10-tetrahydrotetracene-5,12-dione	CC1(O)CC(O)Cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12	WBICYHCOBLVBMM-UHFFFAOYSA-N	356.32610	Tetracenomycin M				beilstein	7778342;	;kegg	C12372;	;formula	C19H16O7
chebi:75738				(S,S)-tramadol(1+)		InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/p+1/t14-,16+/m0/s1	COc1cccc(c1)[C@]1(O)CCCC[C@H]1C[NH+](C)C	[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanaminium	C16H26NO2	264.38310	(-)-tramadol(1+)	TVYLLZQTGLZFBW-GOEBONIOSA-O				formula	C16H26NO2
chebi:70518				Meliasenin J, rel-		InChI=1S/C30H48O4/c1-19(10-9-15-26(2,3)34-33)25-22(31)18-30(8)21-11-12-23-27(4,5)24(32)14-16-28(23,6)20(21)13-17-29(25,30)7/h9,11,15,19-20,22-23,25,31,33H,10,12-14,16-18H2,1-8H3/b15-9+/t19-,20+,22+,23+,25-,28-,29+,30-/m1/s1	KXEPOJYGPBBQJS-LKJGIETFSA-N	C30H48O4	[H][C@]12CC[C@@]3(C)[C@]([H])([C@H](C)C\\C=C\\C(C)(C)OO)[C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C	472.69970	rel-(20R,23E)-25-hydroperoxyeupha-7,23-dien-16beta-ol-3-one				pmid	20961091;	;formula	C30H48O4
chebi:31947				Oxethazaine		FTLDJPRFCGDUFH-UHFFFAOYSA-N	Oxetacaine	C28H41N3O3	Oxethazaine	CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1	InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3	467.645		chebi:22475		cas	126-27-2;	;lincs	LSM-5672;	;kegg	C12552	D01152;	;formula	C28H41N3O3
chebi:98370				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide		C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6	572.649	C33H36N2O7	InChI=1S/C33H36N2O7/c36-20-30-32-28(27-16-23(8-11-29(27)42-32)35-33(38)22-12-14-39-15-13-22)17-26(41-30)18-31(37)34-19-21-6-9-25(10-7-21)40-24-4-2-1-3-5-24/h1-11,16,22,26,28,30,32,36H,12-15,17-20H2,(H,34,37)(H,35,38)/t26-,28-,30-,32+/m0/s1	MARYDHBQWVLAFX-YGJQFJFHSA-N		chebi:35618		lincs	LSM-9749;	;formula	C33H36N2O7
chebi:114867				1-[(2-ethoxyphenyl)methyl]-3-thiophen-2-ylurea		GGRKNAVHMVVVKD-UHFFFAOYSA-N	InChI=1S/C14H16N2O2S/c1-2-18-12-7-4-3-6-11(12)10-15-14(17)16-13-8-5-9-19-13/h3-9H,2,10H2,1H3,(H2,15,16,17)	C14H16N2O2S	CCOC1=CC=CC=C1CNC(=O)NC2=CC=CS2	276.356		chebi:35618		lincs	LSM-26329;	;formula	C14H16N2O2S
chebi:39462				pilocarpine		rel-(3R,4S)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one	C11H16N2O2		chebi:39460		beilstein	86191;	;drugbank	DB01085;	;formula	C11H16N2O2
chebi:131252				4-phenyl-N-(pyridin-4-ylmethyl)-2-butanamine		InChI=1S/C16H20N2/c1-14(7-8-15-5-3-2-4-6-15)18-13-16-9-11-17-12-10-16/h2-6,9-12,14,18H,7-8,13H2,1H3	C16H20N2	240.344	YISYWSYTOXIDOU-UHFFFAOYSA-N	CC(CCC1=CC=CC=C1)NCC2=CC=NC=C2		chebi:18000		lincs	LSM-19906;	;formula	C16H20N2
chebi:78278				omega-hydroxymenaquinone-4		omega-hydroxymenaquinone-4	RPXZMNAKSDAWRS-PUTDXGHDSA-N	C\\C(CO)=C/CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=O	2-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-3-methyl-1,4-naphthoquinone	460.64750	InChI=1S/C31H40O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,12-13,16-19,32H,8-11,14-15,20-21H2,1-5H3/b22-13+,23-12+,24-19+,25-16+	C31H40O3		chebi:15734	chebi:26254		pmid	24138531;	;formula	C31H40O3;	;reaxys	10740527
chebi:124752				1-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea		C28H35F3N4O4	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO	548.598	DGVXOYJWIGFWKL-NXMSCROESA-N	InChI=1S/C28H35F3N4O4/c1-17-13-35(18(2)16-36)26(37)22-5-4-6-23(25(22)39-24(17)15-34(3)14-19-7-8-19)33-27(38)32-21-11-9-20(10-12-21)28(29,30)31/h4-6,9-12,17-19,24,36H,7-8,13-16H2,1-3H3,(H2,32,33,38)/t17-,18+,24-/m1/s1				lincs	LSM-36194;	;formula	C28H35F3N4O4
chebi:77952				D-glucosyl-N-hexanoylsphingosine		InChI=1S/C30H57NO8/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-24(33)23(31-26(34)20-17-6-4-2)22-38-30-29(37)28(36)27(35)25(21-32)39-30/h18-19,23-25,27-30,32-33,35-37H,3-17,20-22H2,1-2H3,(H,31,34)/b19-18+/t23-,24+,25+,27+,28-,29+,30?/m0/s1	C30H57NO8	N-[(2S,3R,4E)-1-(D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]hexanamide	D-glucosyl-N-(hexanoyl)sphing-4-enine	559.77550	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCC	HLMBHWREYRYNOF-WVDXBQOZSA-N		chebi:18368		reaxys	23452340;	;formula	C30H57NO8;	;pmid	8643456
chebi:120973				N-[2-(4-chlorophenyl)ethyl]-4-hydroxy-2-oxo-1-propyl-3-quinolinecarboxamide		CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCCC3=CC=C(C=C3)Cl)O	384.857	C21H21ClN2O3	YUYSPVNHYRIDBV-UHFFFAOYSA-N	InChI=1S/C21H21ClN2O3/c1-2-13-24-17-6-4-3-5-16(17)19(25)18(21(24)27)20(26)23-12-11-14-7-9-15(22)10-8-14/h3-10,25H,2,11-13H2,1H3,(H,23,26)				lincs	LSM-32416;	;formula	C21H21ClN2O3
chebi:67792				Blumeaene K, (rel)-		DOZVKVJPJOEXOY-QSUDUBMPSA-N	InChI=1S/C20H32O7/c1-10(2)13-9-14(27-17(23)18(5,24)12(4)21)19(6,25)20(26)8-7-11(3)15(20)16(13)22/h10,12-14,21,24-26H,7-9H2,1-6H3/t12?,13-,14-,18?,19+,20-/m0/s1	CC(C)[C@@H]1C[C@H](OC(=O)C(C)(O)C(C)O)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O	384.46390	C20H32O7				pmid	21319848;	;formula	C20H32O7
chebi:95713				N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-(1-piperidinyl)propanamide		C28H42N4O4	VKSOWNIUNHUMMN-RQTOMXEWSA-N	InChI=1S/C28H42N4O4/c1-5-6-8-11-23-16-24-27(29-17-23)36-25(21(2)18-32(28(24)35)22(3)20-33)19-30(4)26(34)12-15-31-13-9-7-10-14-31/h16-17,21-22,25,33H,5-7,9-10,12-15,18-20H2,1-4H3/t21-,22-,25+/m1/s1	CCCC#CC1=CC2=C(N=C1)O[C@H]([C@@H](CN(C2=O)[C@H](C)CO)C)CN(C)C(=O)CCN3CCCCC3	498.659				lincs	LSM-7092;	;formula	C28H42N4O4
chebi:52483				levopimaradienal		[H]C(=O)[C@]1(C)CCC[C@]2(C)[C@@]3([H])CC=C(C=C3CC[C@@]12[H])C(C)C	C20H30O	286.45160	levopimaral	levopimaradien-18-al	(1R,4aR,4bS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthrene-1-carbaldehyde	InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12-14,17-18H,5,7-11H2,1-4H3/t17-,18-,19-,20+/m0/s1	QAOPEXQKBQUUSQ-LWYYNNOASA-N	abieta-8(14),12-dien-18-al				beilstein	8339068;	;cas	103654-28-0;	;kegg	C11886;	;formula	C20H30O
chebi:92150				3-phenyl-6-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]-1H-pyrimidine-2,4-dione		C21H19F3N4O2	C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C3=CC(=O)N(C(=O)N3)C4=CC=CC=C4	JRKDAPYVXRVOCU-UHFFFAOYSA-N	InChI=1S/C21H19F3N4O2/c22-21(23,24)15-5-4-8-17(13-15)26-9-11-27(12-10-26)18-14-19(29)28(20(30)25-18)16-6-2-1-3-7-16/h1-8,13-14H,9-12H2,(H,25,30)	416.397				lincs	LSM-2173;	;formula	C21H19F3N4O2
chebi:73672				cyclic ADP-ribose(2-)		cyclic adenosine diphosphate ribose(2-)	cyclic ADP-ribose	539.28460	C15H19N5O13P2	InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/p-2/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1	cADPR(2-)	BQOHYSXSASDCEA-KEOHHSTQSA-L	cyclic adenosine diphosphate ribose	cyclic ADP-D-ribose(2-)	O[C@H]1[C@@H](O)[C@H]2O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3n2cnc3c1=N				metacyc	CPD-14880;	;formula	C15H19N5O13P2;	;reaxys	8886834
chebi:108272				N-(3-dibenzofuranyl)-4-morpholinecarboxamide		C17H16N2O3	MVWIJRRHQKNOJU-UHFFFAOYSA-N	296.321	C1COCCN1C(=O)NC2=CC3=C(C=C2)C4=CC=CC=C4O3	InChI=1S/C17H16N2O3/c20-17(19-7-9-21-10-8-19)18-12-5-6-14-13-3-1-2-4-15(13)22-16(14)11-12/h1-6,11H,7-10H2,(H,18,20)				lincs	LSM-19649;	;formula	C17H16N2O3
chebi:47575				4-\{4-[(4'-CHLOROBIPHENYL-2-YL)METHYL]PIPERAZIN-1-YL\}-N-\{[4-(\{(1R)-3-(DIMETHYLAMINO)-1-[(PHENYLTHIO)METHYL]PROPYL\}AMINO)-3-NITROPHENYL]SULFONYL\}BENZAMIDE		C42H45ClN6O5S2	4-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-N-{[4-({(1R)-3-(dimethylamino)-1-[(phenylsulfanyl)methyl]propyl}amino)-3-nitrophenyl]sulfonyl}benzamide	CN(C)CC[C@H](CSC1=CC=CC=C1)NC2=C(C=C(C=C2)S(=O)(=O)NC(=O)C3=CC=C(C=C3)N4CCN(CC4)CC5=CC=CC=C5C6=CC=C(C=C6)Cl)[N+](=O)[O-]	InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1	4-{4-[(4'-CHLOROBIPHENYL-2-YL)METHYL]PIPERAZIN-1-YL}-N-{[4-({(1R)-3-(DIMETHYLAMINO)-1-[(PHENYLTHIO)METHYL]PROPYL}AMINO)-3-NITROPHENYL]SULFONYL}BENZAMIDE	813.42884	HPLNQCPCUACXLM-PGUFJCEWSA-N				lincs	LSM-1180;	;pdbechem	N3C;	;formula	C42H45ClN6O5S2
chebi:16372		chebi:20276	chebi:11926	chebi:1752		4,5alpha-dihydrocortisone		4,5alpha-Dihydrocortisone	[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CCC(=O)C2	YCLWEYIBFOLMEM-FZPGBCFJSA-N	17,21-dihydroxy-5alpha-pregnane-3,11,20-trione	362.45990	C21H30O5	InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14-,15-,18+,19-,20-,21-/m0/s1		chebi:23736		beilstein	3222843	4206949;	;kegg	C03588;	;reaxys	3222843;	;formula	C21H30O5;	;lipid_maps_instance	LMST02030096
chebi:120389				N-[(4-fluorophenyl)methyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		COC1=CC(=CC=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC=C(C=C3)F	RCCDRCNDPSXTFI-SESVDKBCSA-N	464.509	C22H25FN2O6S	InChI=1S/C22H25FN2O6S/c1-30-17-3-2-4-19(11-17)32(28,29)25-20-10-9-18(31-21(20)14-26)12-22(27)24-13-15-5-7-16(23)8-6-15/h2-11,18,20-21,25-26H,12-14H2,1H3,(H,24,27)/t18-,20-,21+/m0/s1		chebi:35358		lincs	LSM-31832;	;formula	C22H25FN2O6S
chebi:59386				2-O-(alpha-D-mannopyranosyl)-1-phosphatidyl-1D-myo-inositol		O=P(O)(O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC[C@@H](COC(*)=O)OC(*)=O	Phosphatidylinositol mannoside	mannosylphosphatidylinositol	550.360	PIM	C17H27O18PR2		chebi:59466		pmid	7772860	1702433;	;formula	C17H27O18PR2
chebi:126616				(2S)-2-[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C26H36N4O4S/c1-20-16-30(21(2)19-31)35(32,33)26-12-11-22(9-8-14-28(3)4)15-24(26)34-25(20)18-29(5)17-23-10-6-7-13-27-23/h6-7,10-13,15,20-21,25,31H,14,16-19H2,1-5H3/t20-,21+,25+/m1/s1	500.656	TWGOAFFDHARLDT-CZSZKKDXSA-N	C26H36N4O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC=CC=N3)[C@@H](C)CO				lincs	LSM-38179;	;formula	C26H36N4O4S
chebi:112860				N-[2-(2-methylpropyl)-1,3-dioxo-5-isoindolyl]-2-furancarboxamide		XNNCLZGGVOMKIW-UHFFFAOYSA-N	312.321	CC(C)CN1C(=O)C2=C(C1=O)C=C(C=C2)NC(=O)C3=CC=CO3	C17H16N2O4	InChI=1S/C17H16N2O4/c1-10(2)9-19-16(21)12-6-5-11(8-13(12)17(19)22)18-15(20)14-4-3-7-23-14/h3-8,10H,9H2,1-2H3,(H,18,20)		chebi:82851		lincs	LSM-24270;	;formula	C17H16N2O4
chebi:117901				N-[[(2S,4R)-4-[(4-methyl-5-isoquinolinyl)sulfonylamino]-2-pyrrolidinyl]methyl]acetamide		CC1=C2C(=CN=C1)C=CC=C2S(=O)(=O)N[C@@H]3C[C@H](NC3)CNC(=O)C	C17H22N4O3S	InChI=1S/C17H22N4O3S/c1-11-7-18-8-13-4-3-5-16(17(11)13)25(23,24)21-15-6-14(20-10-15)9-19-12(2)22/h3-5,7-8,14-15,20-21H,6,9-10H2,1-2H3,(H,19,22)/t14-,15+/m0/s1	KAAADIFKRHNJHA-LSDHHAIUSA-N	362.448				lincs	LSM-29350;	;formula	C17H22N4O3S
chebi:111632				N-[(2R,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		533.614	AVAQDGZIUQEYTO-OJLQRUNKSA-N	C26H32FN3O6S	InChI=1S/C26H32FN3O6S/c1-16-13-30(17(2)15-31)26(33)22-12-20(28-25(32)18-4-5-18)8-11-23(22)36-24(16)14-29(3)37(34,35)21-9-6-19(27)7-10-21/h6-12,16-18,24,31H,4-5,13-15H2,1-3H3,(H,28,32)/t16-,17-,24+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO		chebi:35358		lincs	LSM-23046;	;formula	C26H32FN3O6S
chebi:113672				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		594.701	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	InChI=1S/C35H38N4O5/c1-24-20-39(25(2)23-40)35(42)31-19-28(37-34(41)27-15-17-36-18-16-27)11-14-32(31)44-33(24)22-38(3)21-26-9-12-30(13-10-26)43-29-7-5-4-6-8-29/h4-19,24-25,33,40H,20-23H2,1-3H3,(H,37,41)/t24-,25-,33+/m1/s1	NYKHOXZKFLRULB-PHLCOOFXSA-N	C35H38N4O5		chebi:35618		lincs	LSM-25104;	;formula	C35H38N4O5
chebi:107394				4-[5-(carboxymethyl)-4-phenyl-2-thiazolyl]benzoic acid		IAQPAVNNMOSSAZ-UHFFFAOYSA-N	339.367	C1=CC=C(C=C1)C2=C(SC(=N2)C3=CC=C(C=C3)C(=O)O)CC(=O)O	InChI=1S/C18H13NO4S/c20-15(21)10-14-16(11-4-2-1-3-5-11)19-17(24-14)12-6-8-13(9-7-12)18(22)23/h1-9H,10H2,(H,20,21)(H,22,23)	C18H13NO4S		chebi:22723		lincs	LSM-18748;	;formula	C18H13NO4S
chebi:36				(+)-Norephedrine		Nobese	(1S,2R)-2-amino-1-phenylpropan-1-ol	(+)-Norephedrine	Norephedrine	151.206	DLNKOYKMWOXYQA-VXNVDRBHSA-N	Mucorama	C9H13NO	DL-Norephedrine	DL-Phenylpropanolamine	Prestwick_388	C[C@@H](N)[C@@H](O)c1ccccc1	InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1	L-Phenyl Propanolamine	d-Norephedrine	Propadrine	Obestat	Hydriatine	L-NOREPHEDRINE				wikipedia	Phenylpropanolamine;	;lincs	LSM-5416;	;kegg	C02343;	;hmdb	HMDB01942;	;formula	C9H13NO;	;cas	154-41-6	37577-28-9;	;pmid	6631684	15127820	9262882	10393480	3974900	16884585	1780966;	;metacyc	4-P-PANTHETHEINE
chebi:38544				dimethylcarbamic acid		dimethylcarbamic acid	CN(C)C(O)=O	C3H7NO2	N,N-dimethylcarbamic acid	DWLVWMUCHSLGSU-UHFFFAOYSA-N	89.09322	InChI=1S/C3H7NO2/c1-4(2)3(5)6/h1-2H3,(H,5,6)		chebi:33709		cas	7260-94-8;	;beilstein	1920740;	;reaxys	1920740;	;formula	C3H7NO2
chebi:27412		chebi:5309	chebi:24209		gentamycin C1		C21H43N5O7	Gentamicin C1	(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)-beta-L-lyxo-heptopyranoside	CEAZRRDELHUEMR-URQXQFDESA-N	InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9?,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1	O-2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)-alpha-D-ribo-heptopyranosyl-(1-4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6))-2-deoxy-D-streptamine	477.59562	CNC(C)[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O[C@H]2OC[C@](C)(O)[C@H](NC)[C@H]2O)[C@H]1O		chebi:28417		cas	25876-10-2;	;kegg	C07656;	;formula	C21H43N5O7
chebi:119962				1,4,8-trimethyl-12-quinolino[2,3-b]quinolinamine		C19H17N3	MLCOGORERKDZTI-UHFFFAOYSA-N	287.359	InChI=1S/C19H17N3/c1-10-4-7-13-9-14-17(20)16-11(2)5-6-12(3)18(16)22-19(14)21-15(13)8-10/h4-9H,1-3H3,(H2,20,21,22)	CC1=CC2=NC3=NC4=C(C=CC(=C4C(=C3C=C2C=C1)N)C)C				lincs	LSM-31405;	;formula	C19H17N3
chebi:92132				N-(1-isoquinolinyl)-4-[3-(trifluoromethyl)phenyl]-1-piperazinecarbothioamide		C21H19F3N4S	FMGPXRFURDJMGM-UHFFFAOYSA-N	InChI=1S/C21H19F3N4S/c22-21(23,24)16-5-3-6-17(14-16)27-10-12-28(13-11-27)20(29)26-19-18-7-2-1-4-15(18)8-9-25-19/h1-9,14H,10-13H2,(H,25,26,29)	416.464	C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C(=S)NC3=NC=CC4=CC=CC=C43				lincs	LSM-2147;	;formula	C21H19F3N4S
chebi:112826				4-(1,3-dioxo-2-benzo[de]isoquinolinyl)-N-(1,1-dioxo-3-thiolanyl)butanamide		400.450	C20H20N2O5S	C1CS(=O)(=O)CC1NC(=O)CCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O	TYXUHCSEWITPJD-UHFFFAOYSA-N	InChI=1S/C20H20N2O5S/c23-17(21-14-9-11-28(26,27)12-14)8-3-10-22-19(24)15-6-1-4-13-5-2-7-16(18(13)15)20(22)25/h1-2,4-7,14H,3,8-12H2,(H,21,23)				lincs	LSM-24236;	;formula	C20H20N2O5S
chebi:8613				psilocin		4-hydroxy-N,N-dimethyltryptamine	3-(2-(Dimethylamino)ethyl)indol-4-ol	SPCIYGNTAMCTRO-UHFFFAOYSA-N	N,N-dimethyl-4-hydroxytryptamine	InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3	CN(C)CCc1c[nH]c2cccc(O)c12	Psilocine	Psilocin	204.26820	Psilotsin	4-OH-DMT	3-[2-(dimethylamino)ethyl]-1H-indol-4-ol	C12H16N2O				wikipedia	Psilocin;	;beilstein	160503;	;kegg	C08312;	;hmdb	HMDB42000;	;formula	C12H16N2O;	;cas	520-53-6;	;reaxys	160503;	;knapsack	C00001427;	;pmid	21820980	23183899	4040953	24413570	22138681	24904332	7194879	23851905
chebi:66938				keto-D-gluconic acid		keto-D-gluconic acids		chebi:24967		
chebi:100783				2-[(1S,3S,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC5=CC=CC=C5	MRJCPWMBHXTRFB-KLPDMWAPSA-N	488.576	C29H32N2O5	InChI=1S/C29H32N2O5/c1-31(2)20-10-13-26-24(14-20)25-15-23(35-27(18-32)29(25)36-26)16-28(33)30-17-19-8-11-22(12-9-19)34-21-6-4-3-5-7-21/h3-14,23,25,27,29,32H,15-18H2,1-2H3,(H,30,33)/t23-,25+,27-,29-/m0/s1		chebi:35618		lincs	LSM-12157;	;formula	C29H32N2O5
chebi:66779				Propolis neoflavonoid 2		[H][C@@]1(C[C@@H](O)C=CC1=O)C(C=C)c1ccccc1	228.28630	(4R,6R)-4-hydroxy-6-(1-phenylprop-2-enyl)cyclohex-2-en-1-one	InChI=1S/C15H16O2/c1-2-13(11-6-4-3-5-7-11)14-10-12(16)8-9-15(14)17/h2-9,12-14,16H,1,10H2/t12-,13?,14+/m0/s1	RTLQJCZEXLLNLE-SMEJFCCLSA-N	C15H16O2				pmid	15974608;	;formula	C15H16O2
chebi:123814				N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		JFWSYQFTTWMPPF-CMCWBKRRSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C	C27H42F3N3O5	545.636	InChI=1S/C27H42F3N3O5/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)38-20(3)8-6-7-13-37-24(18)16-32(4)5/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19+,20-,24+/m0/s1		chebi:24995		lincs	LSM-35256;	;formula	C27H42F3N3O5
chebi:78621				monepantel		473.39200	C20H13F6N3O2S	ZOLVIX	N-{(2S)-2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl}-4-[(trifluoromethyl)sulfanyl]benzamide	monepantel	InChI=1S/C20H13F6N3O2S/c1-18(10-28,11-31-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)32-20(24,25)26/h2-8H,11H2,1H3,(H,29,30)/t18-/m0/s1	WTERNLDOAPYGJD-SFHVURJKSA-N	monepantelum	C[C@](COc1cc(ccc1C(F)(F)F)C#N)(NC(=O)c1ccc(SC(F)(F)F)cc1)C#N		chebi:18379	chebi:35618	chebi:35683	chebi:37622		cas	887148-69-8;	;pmid	24212673	21257429	22075043	24616229	23953148	22177334	24647279	19898870	20382949	23183590	19795134	22576857	23950710	21257441;	;formula	C20H13F6N3O2S;	;reaxys	12337563
chebi:32528				turanose		C12H22O11	D-(+)-Turanose	RULSWEULPANCDV-PIXUTMIVSA-N	[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO	D-Turanose	342.29648	alpha-D-glucopyranosyl-(1->3)-D-fructose	InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2/t4-,6-,7-,8-,9+,10-,11-,12-/m1/s1	3-O-alpha-D-glucopyranosyl-D-fructose	alpha-D-Glcp-(1->3)-D-Fru				cas	547-25-1;	;formula	C12H22O11
chebi:113782				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		490.574	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	WMAXTMTUHGJOAC-GCKMJXCFSA-N	C23H30N4O6S	InChI=1S/C23H30N4O6S/c1-15-12-27(16(2)14-28)23(30)19-11-18(25-22(29)17-7-9-24-10-8-17)5-6-20(19)33-21(15)13-26(3)34(4,31)32/h5-11,15-16,21,28H,12-14H2,1-4H3,(H,25,29)/t15-,16+,21+/m0/s1		chebi:25529		lincs	LSM-25214;	;formula	C23H30N4O6S
chebi:117549				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	InChI=1S/C26H37N3O5/c30-16-23-26-21(14-19(33-23)15-24(31)27-8-11-29-9-2-1-3-10-29)20-13-18(6-7-22(20)34-26)28-25(32)12-17-4-5-17/h6-7,13,17,19,21,23,26,30H,1-5,8-12,14-16H2,(H,27,31)(H,28,32)/t19-,21-,23-,26+/m0/s1	OSBPWUGUGZAKLO-MDJJAXGLSA-N	471.590	C26H37N3O5				lincs	LSM-28998;	;formula	C26H37N3O5
chebi:73113				divinyl chlorophyll a		[methyl (3S,4S,21R)-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-9,14-divinylphorbine-21-carboxylatato(2-)-kappa(4)N(23),N(24),N(25),N(26)]magnesium	C55H70MgN4O5	InChI=1S/C55H71N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13-14,26,28-33,37,41,51H,1-2,15-25,27H2,3-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1	Divinylchlorophyll a	COQGSKNKQZLZEJ-AENOIHSZSA-M	COC(=O)[C@H]1C(=O)c2c(C)c3=CC4=[N+]5C(=Cc6c(C=C)c(C)c7C=C8[C@@H](C)[C@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C9=[N+]8[Mg--]5(n67)n3c2=C19)C(C)=C4C=C	891.47310		chebi:25248		kegg	C11850;	;reaxys	21120522;	;formula	C55H70MgN4O5;	;pmid	1481980	15695432	7842852	22387397
chebi:21698				N-cysteinyl-glycosylphosphatidylinositolethanolamine				chebi:24409		formula	
chebi:62401				Gly-Gln-Ala-Gly-Ala(thiazol-4-yl)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		CRACQSMEUCTLLC-NUQYLKCFSA-N	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1cscn1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(O)=O	C66H106N20O29S	GQAGA(thiazol-4-yl)K(5-GalO)GEQGPKGET	GlyGlnAlaGlyAla(thiazol-4-yl)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr	glycyl-L-glutaminyl-L-alanylglycyl-3-(1,3-thiazol-4-yl)-L-alanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	1675.72900	InChI=1S/C66H106N20O29S/c1-30(77-60(107)37(11-15-44(71)90)78-45(91)22-69)56(103)72-23-48(94)81-40(20-32-28-116-29-76-32)63(110)83-35(9-8-33(21-68)114-66-55(102)54(101)53(100)42(27-87)115-66)58(105)74-25-46(92)79-38(12-16-50(96)97)61(108)82-36(10-14-43(70)89)59(106)75-26-49(95)86-19-5-7-41(86)64(111)84-34(6-3-4-18-67)57(104)73-24-47(93)80-39(13-17-51(98)99)62(109)85-52(31(2)88)65(112)113/h28-31,33-42,52-55,66,87-88,100-102H,3-27,67-69H2,1-2H3,(H2,70,89)(H2,71,90)(H,72,103)(H,73,104)(H,74,105)(H,75,106)(H,77,107)(H,78,91)(H,79,92)(H,80,93)(H,81,94)(H,82,108)(H,83,110)(H,84,111)(H,85,109)(H,96,97)(H,98,99)(H,112,113)/t30-,31+,33+,34-,35-,36-,37-,38-,39-,40-,41-,42+,52-,53-,54-,55+,66+/m0/s1		chebi:24396		pmid	21423632;	;formula	C66H106N20O29S
chebi:108779				N-[[(2S,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		JDKUWABUTZZKAJ-HHJKRLRDSA-N	C26H37N3O6S	519.656	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO	InChI=1S/C26H37N3O6S/c1-18-15-29(19(2)17-30)26(31)14-20-13-21(27(3)4)7-12-24(20)35-25(18)16-28(5)36(32,33)23-10-8-22(34-6)9-11-23/h7-13,18-19,25,30H,14-17H2,1-6H3/t18-,19+,25-/m1/s1		chebi:35358		lincs	LSM-20178;	;formula	C26H37N3O6S
chebi:1531				3-Hydroxy-L-tyrosyl-AMP		3-Hydroxy-L-tyrosyl-AMP	526.395	C19H23N6O10P	3,4-Dihydroxy-L-phenylalanyl-AMP	AFIFLOMGXNKHJX-YBGGAFRISA-N	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	InChI=1S/C19H23N6O10P/c20-9(3-8-1-2-10(26)11(27)4-8)19(30)35-36(31,32)33-5-12-14(28)15(29)18(34-12)25-7-24-13-16(21)22-6-23-17(13)25/h1-2,4,6-7,9,12,14-15,18,26-29H,3,5,20H2,(H,31,32)(H2,21,22,23)/t9-,12+,14+,15+,18+/m0/s1				kegg	C11462;	;formula	C19H23N6O10P
chebi:65784				3,4-dihydroxy-5-prenylcinnamic acid		C14H16O4	(2E)-3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid	JVQIELYQOZIVPK-GQCTYLIASA-N	CC(C)=CCc1cc(cc(O)c1O)\\C=C\\C(O)=O	248.27440	InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-13(16)17)8-12(15)14(11)18/h3-4,6-8,15,18H,5H2,1-2H3,(H,16,17)/b6-4+		chebi:24689		reaxys	8495042;	;formula	C14H16O4
chebi:67554				daucosterol		sterolin	beta-daucosterol	beta-sitosteryl-beta-D-glucopyranoside	sitogluside	InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1	BSSG	sitoglusidum	lyoniside	NPJICTMALKLTFW-OFUAXYCQSA-N	C35H60O6	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C	eleutheroside A	576.84730	(3beta)-stigmast-5-en-3-yl beta-D-glucopyranoside	alexandrin	beta-sitosterol 3-O-beta-D-glucopyranoside	daucosterin	3-beta-(beta-D-glucopyranosyloxy)stigmast-5-ene	coriandrinol		chebi:22798		wikipedia	Daucosterol;	;kegg	D05848;	;formula	C35H60O6;	;cas	474-58-8;	;pmid	24010320	23668009	7246155	24228585	23337296;	;reaxys	100108;	;metacyc	CPD-11608
chebi:31846				Midecamycin acetate		C45H71NO17	Midecamycin acetate				cas	55881-07-7;	;kegg	D01636;	;formula	C45H71NO17
chebi:62445				soyasapogenol E 3-O-beta-glucuronide		(3beta)-24-hydroxy-22-oxoolean-12-en-3-yl gluco-D-glucopyranosiduronic acid	soyasapogenol E monoglucuronide	C36H56O9	InChI=1S/C36H56O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-22,24-28,30,37,39-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1	soyasapogenol E-3-O-glucuronide	[H][C@@]12CC(C)(C)CC(=O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C	CBJRVPYJFXDQDY-YHYIZMBSSA-N	632.82440	soyasapogenol E-3-O-beta-glucuronide		chebi:15341		pmid	12172845;	;formula	C36H56O9
chebi:62999				beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-D-Galp		beta-D-Gal-(1->6)-beta-D-Gal-(1->6)-beta-D-Gal-(1->6)-D-Gal	beta-(1->6)-galactotetraose	beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->6)-D-galactose	DFKPJBWUFOESDV-KKGWACKYSA-N	C24H42O21	Galbeta1-6Galbeta1-6Galbeta1-6Gal	InChI=1S/C24H42O21/c25-1-5-9(26)14(31)18(35)22(43-5)40-3-7-11(28)16(33)20(37)24(45-7)41-4-8-12(29)15(32)19(36)23(44-8)39-2-6-10(27)13(30)17(34)21(38)42-6/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	666.57770	beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-D-galactopyranose	(Gal)4				kegg	G00998;	;reaxys	1696672;	;formula	C24H42O21;	;pmid	7763824
chebi:33221				corrin		corrin	corrine	C19H22N4	WUPRCGRRQUZFAB-DEGKJRJSSA-N	C1C\\C2=C\\C3=N\\C(CC3)=C/C3=N/C(CC3)=C\\C3=NC(CC3)C1N2	306.40494	corrina	Crn	InChI=1S/C19H22N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h9-11,18-19,22H,1-8H2/b12-9-,15-11-,16-10-	Korrin		chebi:23392		beilstein	576248;	;cas	262-76-0;	;wikipedia	Corrin;	;reaxys	576248;	;formula	C19H22N4
chebi:28214		chebi:9875	chebi:27205		undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine		C87H143N7O23P2	1717.050	Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine	undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine		chebi:27194		kegg	G10556	C05897;	;formula	C87H143N7O23P2
chebi:85032				2-carboxymyristoyl-CoA		1021.89900	2-carboxymyristoyl-coenzyme A	C36H62N7O19P3S	2-carboxytetradecanoyl-CoA	2-carboxytetradcecanoyl-coenzyme A	LOCLARNIYQVTDB-UCXPIXOESA-N	CCCCCCCCCCCCC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C36H62N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-23(34(48)49)35(50)66-18-17-38-25(44)15-16-39-32(47)29(46)36(2,3)20-59-65(56,57)62-64(54,55)58-19-24-28(61-63(51,52)53)27(45)33(60-24)43-22-42-26-30(37)40-21-41-31(26)43/h21-24,27-29,33,45-46H,4-20H2,1-3H3,(H,38,44)(H,39,47)(H,48,49)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/t23?,24-,27-,28-,29+,33-/m1/s1		chebi:84127		formula	C36H62N7O19P3S
chebi:29726				dTDP-6-deoxy-alpha-D-allose		thymidine 5'-[3-(6-deoxy-alpha-D-allopyranosyl) dihydrogen diphosphate]	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O	dTDP-6-deoxy-D-allose	548.32960	InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11-,12-,13-,15-/m1/s1	ZOSQFDVXNQFKBY-BVSJMFFESA-N	C16H26N2O15P2				kegg	C11912;	;formula	C16H26N2O15P2
chebi:113442				4-fluoro-N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@H](C)CO	InChI=1S/C22H32FN5O5S/c1-16-11-28(17(2)14-29)22(30)5-4-10-27-12-19(24-25-27)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,12,16-17,21,29H,4-5,10-11,13-15H2,1-3H3/t16-,17-,21+/m1/s1	RIYOEJIKZKGUHQ-LZJOCLMNSA-N	C22H32FN5O5S	497.585		chebi:24995		lincs	LSM-24852;	;formula	C22H32FN5O5S
chebi:129918				1-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		NRXGVPPIKRTMIX-DXJUBFBHSA-N	610.785	InChI=1S/C34H50N4O6/c1-23-19-38(24(2)22-39)33(40)30-18-28(36-34(41)35-27-11-14-29(42-5)15-12-27)13-16-31(30)44-25(3)8-6-7-17-43-32(23)21-37(4)20-26-9-10-26/h11-16,18,23-26,32,39H,6-10,17,19-22H2,1-5H3,(H2,35,36,41)/t23-,24+,25-,32+/m1/s1	C34H50N4O6	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)CC4CC4		chebi:24995		lincs	LSM-41469;	;formula	C34H50N4O6
chebi:124296				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		ZUOFRGRNPVMREM-OUDXUNEISA-N	C29H36F3N5O5S	623.689	InChI=1S/C29H36F3N5O5S/c1-19-13-37(20(2)17-38)28(39)12-22-11-24(34-43(40,41)27-16-36(4)18-33-27)9-10-25(22)42-26(19)15-35(3)14-21-5-7-23(8-6-21)29(30,31)32/h5-11,16,18-20,26,34,38H,12-15,17H2,1-4H3/t19-,20+,26+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO		chebi:35358		lincs	LSM-35738;	;formula	C29H36F3N5O5S
chebi:81222				Kukoamine C		InChI=1S/C28H42N4O6/c29-13-3-17-31(27(37)11-7-21-5-9-23(33)25(35)19-21)15-1-2-16-32(18-4-14-30)28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,33-36H,1-4,7-8,11-18,29-30H2	NCCCN(CCCCN(CCCN)C(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1	C28H42N4O6	530.65630	MRBLTJLKQIHRTP-UHFFFAOYSA-N				kegg	C17617;	;formula	C28H42N4O6
chebi:119683				(2R,3R)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(2-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C27H31FN4O3	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO	InChI=1S/C27H31FN4O3/c1-18-14-32(19(2)17-33)27(34)24-12-21(20-7-6-8-22(28)11-20)13-30-26(24)35-25(18)16-31(3)15-23-9-4-5-10-29-23/h4-13,18-19,25,33H,14-17H2,1-3H3/t18-,19-,25+/m1/s1	BCONNRULZQNARA-RRQZXNHTSA-N	478.559				lincs	LSM-31128;	;formula	C27H31FN4O3
chebi:3523		chebi:23062		cellodextrin		Cellodextrin	cellodextrins		chebi:23652		kegg	C01898;	;formula	
chebi:85509				3-amino-N-(trans-3-carbamoyloxirane-2-carbonyl)-L-alanine		NEROFFUGAIRXGM-PZGQECOJSA-N	NC[C@H](NC(=O)[C@@H]1O[C@H]1C(N)=O)C(O)=O	C7H11N3O5	217.17930	InChI=1S/C7H11N3O5/c8-1-2(7(13)14)10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)/t2-,3+,4+/m0/s1	3-amino-N-[(2R*,3R*)-3-carbamoyloxirane-2-carbonyl]-L-alanine		chebi:32955	chebi:33706	chebi:35779		metacyc	CPD-17545;	;formula	C7H11N3O5
chebi:33099				(hydridonitrato)hydroxidocarbon(.)		KKFDJZZADQONDE-UHFFFAOYSA-N	HNCOH(.)	InChI=1S/CH2NO/c2-1-3/h(H2,2,3)	44.03272	(hydridonitrato)hydroxidocarbon(.)	O[C]=N	CH2NO				beilstein	2232282;	;formula	CH2NO
chebi:133819				13-HODE(1-)		C18H31O3	HNICUWMFWZBIFP-BSZOFBHHSA-M	13-hydroxy-(9Z,11E)-octadecadienoate	295.438	InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,15-12+	[O-]C(CCCCCCC\\C=C/C=C/C(CCCCC)O)=O		chebi:36328		pmid	11192938;	;formula	C18H31O3
chebi:108790				4-(dimethylamino)-N-[(2R,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO	QROKXOKLOVAMIJ-IZVMNLJQSA-N	592.725	C29H41FN4O6S	InChI=1S/C29H41FN4O6S/c1-20-17-34(21(2)19-35)29(37)16-22-15-24(31-28(36)7-6-14-32(3)4)10-13-26(22)40-27(20)18-33(5)41(38,39)25-11-8-23(30)9-12-25/h8-13,15,20-21,27,35H,6-7,14,16-19H2,1-5H3,(H,31,36)/t20-,21-,27-/m0/s1		chebi:35358		lincs	LSM-20189;	;formula	C29H41FN4O6S
chebi:113279				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester		C24H35N5O6	DYYSINDAYMXOAQ-NJNPRVFISA-N	489.566	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)[C@H](C)CO	InChI=1S/C24H35N5O6/c1-17-13-28(18(2)15-30)23(31)6-5-11-29-19(12-25-26-29)16-34-22(17)14-27(3)24(32)35-21-9-7-20(33-4)8-10-21/h7-10,12,17-18,22,30H,5-6,11,13-16H2,1-4H3/t17-,18+,22+/m0/s1		chebi:24995		lincs	LSM-24690;	;formula	C24H35N5O6
chebi:111226				8-[2-(4-chloro-2,5-dimethylphenoxy)ethoxy]quinoline		C19H18ClNO2	InChI=1S/C19H18ClNO2/c1-13-12-18(14(2)11-16(13)20)23-10-9-22-17-7-3-5-15-6-4-8-21-19(15)17/h3-8,11-12H,9-10H2,1-2H3	CC1=CC(=C(C=C1Cl)C)OCCOC2=CC=CC3=C2N=CC=C3	UHZNJMPEZDPXFV-UHFFFAOYSA-N	327.805				lincs	LSM-22682;	;formula	C19H18ClNO2
chebi:44722				2-(beta-D-glucosyl)-5-methyl-1,3,4-oxadiazole		InChI=1S/C9H14N2O6/c1-3-10-11-9(16-3)8-7(15)6(14)5(13)4(2-12)17-8/h4-8,12-15H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1	2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-OXADIAZOLE	246.21734	(1R)-1,5-anhydro-1-(5-methyl-1,3,4-oxadiazol-2-yl)-D-glucitol	Cc1nnc(o1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	HCSFWJQLIPWUFZ-JAJWTYFOSA-N	C9H14N2O6				drugbank	DB03354;	;pdbechem	OX2;	;formula	C9H14N2O6
chebi:60476				1-O-(alpha-D-glucopyranuronosyl)-N-tetradecanoyldihydrosphingosine		687.98750	InChI=1S/C38H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(29-47-38-35(44)33(42)34(43)36(48-38)37(45)46)39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,33-36,38,40,42-44H,3-29H2,1-2H3,(H,39,41)(H,45,46)/t30-,31+,33-,34-,35+,36-,38-/m0/s1	IRPOZWRRAFKYMQ-QFXMZCDLSA-N	(2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadecyl alpha-D-glucopyranosiduronic acid	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC	C38H73NO9	alpha-glucuronyl ceramide		chebi:60451		pmid	16007091;	;formula	C38H73NO9
chebi:58974				epicillin		epicillinum	epicilline	351.42100	Dexacillin	RPBAFSBGYDKNRG-NJBDSQKTSA-N	6beta-[(2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O	Dihydroampicillin	C16H21N3O4S	epicilina	InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1	epicillin		chebi:17334		wikipedia	Epicillin;	;cas	26774-90-3;	;formula	C16H21N3O4S;	;beilstein	1091831;	;patent	DE2161659;	;pmid	1170316	4404324	9689	7191790	1701026;	;reaxys	1091831
chebi:32851				L-valinate		L-valine anion	CC(C)[C@H](N)C([O-])=O	KZSNJWFQEVHDMF-BYPYZUCNSA-M	L-valinate	116.13844	(2S)-2-amino-3-methylbutanoate	C5H10NO2	InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/t4-/m0/s1		chebi:59814	chebi:32859		beilstein	3933569;	;gmelin	325409;	;formula	C5H10NO2
chebi:102619				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3-oxanyl]-4-methoxybenzenesulfonamide		InChI=1S/C27H36N2O6S/c1-34-22-7-10-24(11-8-22)36(32,33)28-25-12-9-23(35-26(25)19-30)18-27(31)29-15-13-21(14-16-29)17-20-5-3-2-4-6-20/h2-8,10-11,21,23,25-26,28,30H,9,12-19H2,1H3/t23-,25+,26-/m0/s1	JXWMWOXWMMUZLT-DMDYGQEQSA-N	COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	C27H36N2O6S	516.652				lincs	LSM-13966;	;formula	C27H36N2O6S
chebi:80958				S-Palmitoylprotein		C20H36N2O3S	CCCCCCCCCCCCCCCC(=O)SC[C@H](NC([*])=O)C(=O)N[*]	Protein S-palmitoyl-L-cysteine	384.57600				kegg	C17202;	;formula	C20H36N2O3S
chebi:101984				(3S,6aS,8S,10aS)-8-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(3,5-dimethyl-4-isoxazolyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		XOXZVIQHUYDNGA-XLAORIBOSA-N	436.503	CC1=C(C(=NO1)C)NC(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)NCC4CC4)O	C21H32N4O6	InChI=1S/C21H32N4O6/c1-12-20(13(2)31-24-12)23-21(28)25-9-15(26)10-29-11-18-17(25)6-5-16(30-18)7-19(27)22-8-14-3-4-14/h14-18,26H,3-11H2,1-2H3,(H,22,27)(H,23,28)/t15-,16-,17-,18+/m0/s1				lincs	LSM-13345;	;formula	C21H32N4O6
chebi:59835				hydroxy fatty acid anion		OH-FA anion	hydroxy fatty acid anions	OH-fatty acid anions	OH-fatty acid anion	OH-FA-anions		chebi:28868	chebi:36059		formula	
chebi:51507				benzil		C14H10O2	InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H	benzil	1,2-diphenylethane-1,2-dione	210.22800	Bibenzoyl	WURBFLDFSFBTLW-UHFFFAOYSA-N	Diphenylglyoxal	Diphenylethanedione	O=C(C(=O)c1ccccc1)c1ccccc1		chebi:76224	chebi:51869		pmid	22805786	24468984;	;beilstein	608047;	;kegg	C20226;	;wikipedia	Benzil;	;formula	C14H10O2;	;cas	134-81-6;	;metacyc	CPD-13931;	;reaxys	608047
chebi:97943				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(pyridine-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide		InChI=1S/C19H27N3O5/c1-21(2)18(24)9-15-3-4-16-17(27-15)12-26-11-14(23)10-22(16)19(25)13-5-7-20-8-6-13/h5-8,14-17,23H,3-4,9-12H2,1-2H3/t14-,15-,16-,17+/m0/s1	377.436	JDHZCDHPHAWVKT-LUKYLMHMSA-N	C19H27N3O5	CN(C)C(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2C(=O)C3=CC=NC=C3)O		chebi:26420	chebi:33859		lincs	LSM-9322;	;formula	C19H27N3O5
chebi:107771				6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid methyl ester		InChI=1S/C16H13ClFN3O3/c1-8-11(5-9-3-4-10(18)6-13(9)17)15(22)21-14(20-8)12(7-19-21)16(23)24-2/h3-4,6-7,19H,5H2,1-2H3	C16H13ClFN3O3	MHMYSGCTYIOPLI-UHFFFAOYSA-N	349.745	CC1=C(C(=O)N2C(=N1)C(=CN2)C(=O)OC)CC3=C(C=C(C=C3)F)Cl				lincs	LSM-19148;	;formula	C16H13ClFN3O3
chebi:116607				5-(4-propan-2-ylphenyl)-2H-tetrazole		C10H12N4	CC(C)C1=CC=C(C=C1)C2=NNN=N2	188.229	InChI=1S/C10H12N4/c1-7(2)8-3-5-9(6-4-8)10-11-13-14-12-10/h3-7H,1-2H3,(H,11,12,13,14)	SZGJVSUTMOTAIB-UHFFFAOYSA-N				lincs	LSM-28062;	;formula	C10H12N4
chebi:15867		chebi:21116	chebi:4264	chebi:13031		D-xylono-1,5-lactone		(3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-one	148.11402	InChI=1S/C5H8O5/c6-2-1-10-5(9)4(8)3(2)7/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1	C5H8O5	D-xylono-1,5-lactone	O[C@@H]1COC(=O)[C@H](O)[C@H]1O	XXBSUZSONOQQGK-FLRLBIABSA-N	D-Xylonolactone	D-Xylono-1,5-lactone		chebi:27347		beilstein	7020302;	;kegg	C02266;	;formula	C5H8O5
chebi:36474				drimane		drimane	(4aR,5S,6S,8aS)-1,1,4a,5,6-pentamethyldecahydronaphthalene	InChI=1S/C15H28/c1-11-7-8-13-14(3,4)9-6-10-15(13,5)12(11)2/h11-13H,6-10H2,1-5H3/t11-,12-,13-,15+/m0/s1	C15H28	CVRSZZJUWRLRDE-PWNZVWSESA-N	[H][C@@]12CC[C@H](C)[C@H](C)[C@@]1(C)CCCC2(C)C	208.38282				beilstein	2959385;	;formula	C15H28
chebi:89278				PG(18:0/22:4(7Z,10Z,13Z,16Z))		PG(40:4)	827.121	Phosphatidylglycerol(18:0/22:4n6)	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	PG(18:0/22:4n6)	InChI=1S/C46H83O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,43-44,47-48H,3-10,12,14-16,18,20,23-25,27,29-42H2,1-2H3,(H,51,52)/b13-11-,19-17-,22-21-,28-26-/t43-,44+/m0/s1	GPG(40:4)	DDDVOYJWOXYXHJ-RKHXCIBKSA-N	Phosphatidylglycerol(18:0/22:4)	1-Stearoyl-2-adrenoyl-sn-glycero-3-phosphoglycerol	GPG(18:0/22:4w6)	Phosphatidylglycerol(18:0/22:4w6)	Phosphatidylglycerol(40:4)	1-Octadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-glycerol)	PG(18:0/22:4)	C46H83O10P	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid	PG(18:0/22:4w6)	GPG(18:0/22:4n6)	GPG(18:0/22:4)		chebi:17517		hmdb	HMDB10611;	;pmid	20671299;	;formula	C46H83O10P
chebi:126652				(6S,7S,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C19H24N2O2	InChI=1S/C19H24N2O2/c22-12-17-19(16-10-20-11-18(23)21(16)17)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h4,6-9,16-17,19-20,22H,1-3,5,10-12H2/t16-,17+,19+/m1/s1	MYPHLQNYTHZFLP-AOIWGVFYSA-N	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CNCC(=O)N4[C@H]3CO	312.407				lincs	LSM-38215;	;formula	C19H24N2O2
chebi:53764				(3R)-methylthiofentanyl		C21H28N2OS	N-{(3R)-3-methyl-1-[2-(2-thienyl)ethyl]piperidin-4-yl}-N-phenylpropanamide	InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3/t17-,20?/m1/s1	SRARDYUHGVMEQI-DIAVIDTQSA-N	356.52500	CCC(=O)N(C1CCN(CCc2cccs2)C[C@H]1C)c1ccccc1		chebi:53763		drugbank	DB01439;	;formula	C21H28N2OS
chebi:81485				Osthenol		CC(C)=CCc1c(O)ccc2ccc(=O)oc12	InChI=1S/C14H14O3/c1-9(2)3-6-11-12(15)7-4-10-5-8-13(16)17-14(10)11/h3-5,7-8,15H,6H2,1-2H3	230.25920	RAKJVIPCCGXHHS-UHFFFAOYSA-N	C14H14O3				cas	484-14-0;	;kegg	C18080;	;formula	C14H14O3
chebi:97805				1-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C25H33ClF3N3O3	InChI=1S/C25H33ClF3N3O3/c1-17(13-32(18(2)16-33)14-19-7-5-6-8-22(19)26)23(35-4)15-31(3)24(34)30-21-11-9-20(10-12-21)25(27,28)29/h5-12,17-18,23,33H,13-16H2,1-4H3,(H,30,34)/t17-,18-,23-/m0/s1	NINYSMYJRLQSCV-BSRJHKFKSA-N	515.997	C[C@@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@H](CN(C)C(=O)NC2=CC=C(C=C2)C(F)(F)F)OC				lincs	LSM-9184;	;formula	C25H33ClF3N3O3
chebi:28505		chebi:24842	chebi:5928		inosine 5'-tetraphosphate		C10H16N4O17P4	Inosine 5'-tetraphosphate	inosine 5'-tetraphosphate		chebi:37067		kegg	C03614;	;formula	C10H16N4O17P4
chebi:115665				2,5-dichloro-4-ethoxy-N-(2-pyridinylmethyl)benzenesulfonamide		PSUMVFGKYILJBG-UHFFFAOYSA-N	InChI=1S/C14H14Cl2N2O3S/c1-2-21-13-7-12(16)14(8-11(13)15)22(19,20)18-9-10-5-3-4-6-17-10/h3-8,18H,2,9H2,1H3	CCOC1=CC(=C(C=C1Cl)S(=O)(=O)NCC2=CC=CC=N2)Cl	361.245	C14H14Cl2N2O3S		chebi:35358		lincs	LSM-27122;	;formula	C14H14Cl2N2O3S
chebi:109525				N-(2-ethoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine		BBLIWJJYMSCXRB-UHFFFAOYSA-N	305.335	InChI=1S/C17H15N5O/c1-2-23-15-10-6-4-8-13(15)20-16-17-21-18-11-22(17)14-9-5-3-7-12(14)19-16/h3-11H,2H2,1H3,(H,19,20)	CCOC1=CC=CC=C1NC2=NC3=CC=CC=C3N4C2=NN=C4	C17H15N5O				lincs	LSM-20923;	;formula	C17H15N5O
chebi:50984				dimethyl vinylboronate		99.92406	MHTUGAFHHNZMNV-UHFFFAOYSA-N	dimethyl ethenylboronate	C4H9BO2	InChI=1S/C4H9BO2/c1-4-5(6-2)7-3/h4H,1H2,2-3H3	COB(OC)C=C				beilstein	8308193;	;formula	C4H9BO2
chebi:95567				N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		498.576	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@H]1CN(C)C(=O)CN4CCOCC4)[C@H](C)CO	C25H34N6O5	InChI=1S/C25H34N6O5/c1-17-12-31(18(2)15-32)25(34)21-8-19(20-9-26-16-27-10-20)11-28-24(21)36-22(17)13-29(3)23(33)14-30-4-6-35-7-5-30/h8-11,16-18,22,32H,4-7,12-15H2,1-3H3/t17-,18-,22+/m1/s1	KCOGFDLBSVUITM-HMFYCAOWSA-N				lincs	LSM-6946;	;formula	C25H34N6O5
chebi:112510				1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea		RIHXBZGHHXCGPP-JTAQYXEDSA-N	544.647	C26H40N8O5	InChI=1S/C26H40N8O5/c1-19-15-33(20(2)17-35)25(36)5-4-8-34-22(14-28-30-34)18-39-23(19)16-31(3)26(37)29-21-6-7-27-24(13-21)32-9-11-38-12-10-32/h6-7,13-14,19-20,23,35H,4-5,8-12,15-18H2,1-3H3,(H,27,29,37)/t19-,20-,23-/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)[C@@H](C)CO		chebi:24995		lincs	LSM-23920;	;formula	C26H40N8O5
chebi:91513				(4aR,8aR,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one		334.412	QMGVPVSNSZLJIA-OFYMUHMXSA-N	C1CN2CC3=CCOC4CC(=O)N5C6[C@H]4[C@H]3CC2[C@@]61C7=CC=CC=C75	C21H22N2O2	InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16?,17?,19-,20?,21+/m0/s1				lincs	LSM-1293;	;formula	C21H22N2O2
chebi:58645				D-allothreonine zwitterion		C4H9NO3	AYFVYJQAPQTCCC-PWNYCUMCSA-N	119.11920	InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1	C[C@@H](O)[C@@H]([NH3+])C([O-])=O	(2R,3R)-2-azaniumyl-3-hydroxybutanoate	D-allothreonine		chebi:59871		metacyc	CPD-10303;	;formula	C4H9NO3
chebi:23248				cinnamate		cinnamic acid, ion(1-)	3-phenyl-2-propenoate	3-phenyl-2-propenoic acid, ion(1-)	3-phenylprop-2-enoate	InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1	147.15068	WBYWAXJHAXSJNI-UHFFFAOYSA-M	[H]C(=Cc1ccccc1)C([O-])=O	C9H7O2	3-phenylacrylate		chebi:36091		beilstein	3904519;	;cas	4151-45-5;	;gmelin	328657;	;formula	C9H7O2
chebi:109988				(2S)-2-[(4R,5S)-4-methyl-8-(2-methylphenyl)-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C25H36N2O4S/c1-6-13-26(5)16-24-19(3)15-27(20(4)17-28)32(29,30)25-12-11-21(14-23(25)31-24)22-10-8-7-9-18(22)2/h7-12,14,19-20,24,28H,6,13,15-17H2,1-5H3/t19-,20+,24-/m1/s1	CCCN(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=CC=C3C)[C@@H](C)CO)C	C25H36N2O4S	460.631	OGNBHIXSMVQURJ-JXALWOEJSA-N				lincs	LSM-21415;	;formula	C25H36N2O4S
chebi:83094				(R)-lipoamide		FCCDDURTIIUXBY-SSDOTTSWSA-N	InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/t7-/m1/s1	(R)-lipoamide	5-[(3R)-1,2-dithiolan-3-yl]pentanamide	C8H15NOS2	205.34100	NC(=O)CCCC[C@@H]1CCSS1		chebi:17460		reaxys	8141828;	;formula	C8H15NOS2;	;metacyc	LIPOAMIDE
chebi:124581				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		MBBKRZVZTMIJAL-LZJCXSABSA-N	C29H38N4O6	InChI=1S/C29H38N4O6/c1-18-15-33(19(2)17-34)27(35)14-21-13-23(30-28(36)20-5-6-20)9-12-25(21)39-26(18)16-32(3)29(37)31-22-7-10-24(38-4)11-8-22/h7-13,18-20,26,34H,5-6,14-17H2,1-4H3,(H,30,36)(H,31,37)/t18-,19-,26+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	538.636				lincs	LSM-36023;	;formula	C29H38N4O6
chebi:111845				N-[(5S,6R,9S)-5-methoxy-8-[(4-methoxyphenyl)methyl]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		InChI=1S/C33H38N4O5S/c1-21-17-37(18-23-10-13-25(40-4)14-11-23)22(2)20-42-28-16-24(12-15-26(28)33(39)36(3)19-29(21)41-5)34-31(38)32-35-27-8-6-7-9-30(27)43-32/h6-16,21-22,29H,17-20H2,1-5H3,(H,34,38)/t21-,22+,29-/m1/s1	AXRPYCYFPRGHTO-UETOGOEVSA-N	602.746	C33H38N4O5S	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CC=C(C=C5)OC		chebi:24995		lincs	LSM-23258;	;formula	C33H38N4O5S
chebi:78063				octacosapentaenoate		[O-]C([*])=O	413.6557	C28H45O2		chebi:76567	chebi:58950		formula	C28H45O2
chebi:81174				Akeboside Std		C41H66O13	Cauloside C	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O	766.95490	Akebia saponin C	InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)53-34-32(28(45)23(44)19-51-34)54-33-31(48)30(47)29(46)24(18-42)52-33/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/t22-,23-,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1	RROGHRHLBLVQSG-UUWFFIQNSA-N				kegg	C17547;	;formula	C41H66O13
chebi:123683				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		LFCBJIZGBQWHQM-GLPSKGHJSA-N	InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27-,33-/m1/s1	C35H46N4O5	602.765	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-35125;	;formula	C35H46N4O5
chebi:96248				N-[[(2S,3S)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		InChI=1S/C26H32N4O5/c1-17-14-30(18(2)16-31)26(34)22-11-21(6-5-19(3)32)13-28-25(22)35-23(17)15-29(4)24(33)12-20-7-9-27-10-8-20/h7-11,13,17-19,23,31-32H,12,14-16H2,1-4H3/t17-,18-,19-,23+/m0/s1	XXZIILLLBOPLBY-KEXUJGGDSA-N	480.557	C26H32N4O5	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@@H]1CN(C)C(=O)CC3=CC=NC=C3)[C@@H](C)CO		chebi:35618		lincs	LSM-7627;	;formula	C26H32N4O5
chebi:28691		chebi:22088	chebi:9795		alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer		IV2Fuc-nLc4Cer	C51H89N2O27R	N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphing-4-enine	N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	1177.28410	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O	IV2-a-Fuc-nLc4Cer	Type IIH glycolipid	Fucalpha1->2Galbeta1->4GlcNAcbeta1->3Galbeta1->4Glcbetal->Cer	Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbetal-1Cer	alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer	alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1		chebi:90803	chebi:23073	chebi:24121		kegg	G00055;	;pmid	3944091	1373469	1698257	60462	2960671	1528196;	;formula	C51H89N2O27R
chebi:74739				5-methyl-pyrazole-3-carboxylic acid		WSMQKESQZFQMFW-UHFFFAOYSA-N	InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)	126.11330	5-methyl-1H-pyrazole-3-carboxylic acid	C5H6N2O2	Cc1cc(n[nH]1)C(O)=O		chebi:25384		cas	402-61-9;	;reaxys	2906;	;formula	C5H6N2O2
chebi:37508				anthracenediol		C14H10O2	anthracenediol				formula	C14H10O2
chebi:114922				4-[1-[(3-methoxyphenyl)methyl]-2-benzimidazolyl]-1,2,5-oxadiazol-3-amine		321.334	ZTQIQQGRCNJUPF-UHFFFAOYSA-N	COC1=CC=CC(=C1)CN2C3=CC=CC=C3N=C2C4=NON=C4N	C17H15N5O2	InChI=1S/C17H15N5O2/c1-23-12-6-4-5-11(9-12)10-22-14-8-3-2-7-13(14)19-17(22)15-16(18)21-24-20-15/h2-9H,10H2,1H3,(H2,18,21)				lincs	LSM-26385;	;formula	C17H15N5O2
chebi:110730				1-(2-fluorophenyl)-3-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C	472.553	InChI=1S/C25H33FN4O4/c1-16-13-29(3)17(2)15-34-22-12-18(27-25(32)28-21-9-7-6-8-20(21)26)10-11-19(22)24(31)30(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17+,23+/m0/s1	ZXTSYIHAQFFGAZ-YGKZAACZSA-N	C25H33FN4O4		chebi:24995		lincs	LSM-22174;	;formula	C25H33FN4O4
chebi:127240				1-[(3S,9R,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C34H46ClN5O8S	InChI=1S/C34H46ClN5O8S/c1-21-18-40(22(2)20-41)33(42)29-17-27(36-34(43)37-32-24(4)38-48-25(32)5)12-15-30(29)47-23(3)9-7-8-16-46-31(21)19-39(6)49(44,45)28-13-10-26(35)11-14-28/h10-15,17,21-23,31,41H,7-9,16,18-20H2,1-6H3,(H2,36,37,43)/t21-,22+,23-,31-/m0/s1	XQVZVPLVZQHPJK-XYSYJMIKSA-N	720.278	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl		chebi:24995		lincs	LSM-38800;	;formula	C34H46ClN5O8S
chebi:67443				ananolignan F		C27H32O10	(5R,6S,7R,8R)-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole-5,8-diyl diacetate	JFBLYFBBLCKNMR-LPWDXZGXSA-N	InChI=1S/C27H32O10/c1-12-13(2)23(37-15(4)29)17-10-19-25(35-11-34-19)27(33-8)21(17)20-16(22(12)36-14(3)28)9-18(30-5)24(31-6)26(20)32-7/h9-10,12-13,22-23H,11H2,1-8H3/t12-,13+,22+,23+/m0/s1	516.53700	COc1cc2[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC		chebi:35618	chebi:47622		pmid	21381710;	;formula	C27H32O10;	;reaxys	21534261
chebi:58368				8-phosphonato-3-deoxy-D-manno-oct-2-ulosonate(3-)		3-deoxy-8-O-phosphonato-D-manno-oct-2-ulosonate	8-phosphonato-3-deoxy-D-manno-oct-2-ulosonate	C8H12O11P	RTNBXJBOAIDPME-SHUUEZRQSA-K	3-deoxy-D-manno-oct-2-ulosonate 8-phosphate	315.14800	8-phosphonato-3-deoxy-D-manno-oct-2-ulosonate trianion	InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,5-,6-,7-/m1/s1	O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O		chebi:63551	chebi:35757		formula	C8H12O11P
chebi:67468				ajubractin E		C24H36O8	C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CC[C@H](O)[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2CCO[C@H]2O1	InChI=1S/C24H36O8/c1-13-9-20(31-15(3)26)23(11-29-14(2)25)17(5-6-18(27)24(23)12-30-24)22(13,4)19-10-16-7-8-28-21(16)32-19/h13,16-21,27H,5-12H2,1-4H3/t13-,16-,17-,18+,19+,20+,21+,22+,23+,24-/m1/s1	3beta-hydroxy-14,15-dihydroclerodin	3-epi-14,15-dihydrocaryoptinol	452.53780	{(1R,2S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-2-hydroxy-5,6-dimethyloctahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl acetate	YGOONLMJIAXMBW-PVSOBBEXSA-N		chebi:133131	chebi:47622		pmid	21539300;	;formula	C24H36O8;	;reaxys	21534270
chebi:33264				monoatomic oxygen		atomic oxygen	O				formula	O
chebi:82998				decylsulfamate		236.35200	C10H22NO3S	YTVRFBQKVFJIQD-UHFFFAOYSA-M	CCCCCCCCCCNS([O-])(=O)=O	InChI=1S/C10H23NO3S/c1-2-3-4-5-6-7-8-9-10-11-15(12,13)14/h11H,2-10H2,1H3,(H,12,13,14)/p-1	decylsulfamate		chebi:61660		pmid	18175994;	;formula	C10H22NO3S;	;reaxys	15864353
chebi:82152				Azothoate		InChI=1S/C14H14ClN2O3PS/c1-18-21(22,19-2)20-14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,1-2H3/b17-16+	COP(=S)(OC)Oc1ccc(cc1)\\N=N\\c1ccc(Cl)cc1	DCEAEHHJGXAROU-WUKNDPDISA-N	C14H14ClN2O3PS	356.76400				kegg	C19020;	;formula	C14H14ClN2O3PS
chebi:132092				sodium glycerol 2-phosphate tetrahydrate		InChI=1S/C3H9O6P.2Na.4H2O/c4-1-3(2-5)9-10(6,7)8;;;;;;/h3-5H,1-2H2,(H2,6,7,8);;;4*1H2/q;2*+1;;;;/p-2	OCC(CO)OP([O-])(=O)[O-].[Na+].[Na+].O.O.O.O	288.099	LOEQYCCNMMIAAF-UHFFFAOYSA-L	sodium 1,3-dihydroxypropan-2-yl phosphate--water (1/4)	C3H15Na2O10P				formula	C3H15Na2O10P
chebi:16599		chebi:11147	chebi:18875	chebi:492		1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol		C22H33NO18R2	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	599.49330	1,2-Diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol				kegg	C04872;	;formula	C22H33NO18R2
chebi:98328				(3R,6aR,8S,10aR)-N-(3,5-dichlorophenyl)-3-hydroxy-8-(2-morpholin-4-yl-2-oxoethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		IDLNHXHJUITYBI-WCIQWLHISA-N	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)NC3=CC(=CC(=C3)Cl)Cl)O)O[C@@H]1CC(=O)N4CCOCC4	C22H29Cl2N3O6	InChI=1S/C22H29Cl2N3O6/c23-14-7-15(24)9-16(8-14)25-22(30)27-11-17(28)12-32-13-20-19(27)2-1-18(33-20)10-21(29)26-3-5-31-6-4-26/h7-9,17-20,28H,1-6,10-13H2,(H,25,30)/t17-,18+,19-,20+/m1/s1	502.389				lincs	LSM-9707;	;formula	C22H29Cl2N3O6
chebi:74539				Leu-His		LH	L-leucyl-L-histidine	268.31220	XWOBNBRUDDUEEY-UWVGGRQHSA-N	C12H20N4O3	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O	Leucyl-Histidine	InChI=1S/C12H20N4O3/c1-7(2)3-9(13)11(17)16-10(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9-,10-/m0/s1	leucylhistidine	L-Leu-L-His		chebi:46761		hmdb	HMDB28931;	;reaxys	89792;	;formula	C12H20N4O3
chebi:71404				beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	GlcNAcb1-4GlcNAcb1-4GlcNAcb	WZZVUHWLNMNWLW-VFCSDQTKSA-N	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	N,N',N''-triacetyl chitotriose beta-anomer	GlcNAcbeta1-4GlcNAcbeta1-4GlcNAcbeta	(beta)-N,N',N''-triacetyl chitotriose	C24H41N3O16	beta-D-GlcNAc-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	beta-N,N',N''-triacetylchitotriose	627.59280	InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1				cas	13319-32-9;	;hmdb	HMDB06698;	;pmid	19443021	25568069;	;formula	C24H41N3O16;	;reaxys	1419590
chebi:95846				(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		553.653	InChI=1S/C32H35N5O4/c1-22-17-37(23(2)20-38)32(39)29-13-25(26-14-33-21-34-15-26)16-35-31(29)41-30(22)19-36(3)18-24-9-11-28(12-10-24)40-27-7-5-4-6-8-27/h4-16,21-23,30,38H,17-20H2,1-3H3/t22-,23-,30+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	ANXFQERLRQGOSV-JWUQWVJQSA-N	C32H35N5O4		chebi:35618		lincs	LSM-7225;	;formula	C32H35N5O4
chebi:113566				3-cyclohexyl-1-[[(2R,3R)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		InChI=1S/C29H39FN4O6S/c1-19-16-34(20(2)18-35)28(36)24-10-7-11-25(32-41(38,39)23-14-12-21(30)13-15-23)27(24)40-26(19)17-33(3)29(37)31-22-8-5-4-6-9-22/h7,10-15,19-20,22,26,32,35H,4-6,8-9,16-18H2,1-3H3,(H,31,37)/t19-,20+,26+/m1/s1	C29H39FN4O6S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	PZASEUVCJBPSCE-GOHWNWGWSA-N	590.709		chebi:35358		lincs	LSM-24998;	;formula	C29H39FN4O6S
chebi:46475				6-hydroxy-1,3-benzothiazole-2-sulfonamide		6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE	C7H6N2O3S2	230.26622	6-hydroxy-1,3-benzothiazole-2-sulfonamide		chebi:35358		pdbechem	ZEC;	;formula	C7H6N2O3S2
chebi:117260				1-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-ylthio)pyrrolidine-2,5-dione		C13H12N4O2S	288.327	SAPBJHBAACSRFO-UHFFFAOYSA-N	InChI=1S/C13H12N4O2S/c1-8-2-4-9(5-3-8)17-11(18)6-10(12(17)19)20-13-14-7-15-16-13/h2-5,7,10H,6H2,1H3,(H,14,15,16)	CC1=CC=C(C=C1)N2C(=O)CC(C2=O)SC3=NC=NN3				lincs	LSM-28709;	;formula	C13H12N4O2S
chebi:61931				glycerol 1-phosphoserine(1-)		glycerophosphoserine(1-)	InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/p-1/t4?,5-/m0/s1	258.14310	[NH3+][C@@H](COP([O-])(=O)OCC(O)CO)C([O-])=O	1-glycerophosphoserine(1-)	glycerophosphoserine	(2S)-2-azaniumyl-3-{[(2,3-dihydroxypropoxy)phosphinato]oxy}propanoate	ZWZWYGMENQVNFU-AKGZTFGVSA-M	C6H13NO8P				formula	C6H13NO8P
chebi:107018				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide		InChI=1S/C28H43N3O6S2/c1-20-17-31(21(2)19-32)28(33)24-16-23(29(4)5)12-13-25(24)37-22(3)10-7-8-14-36-26(20)18-30(6)39(34,35)27-11-9-15-38-27/h9,11-13,15-16,20-22,26,32H,7-8,10,14,17-19H2,1-6H3/t20-,21-,22+,26+/m0/s1	581.791	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3	C28H43N3O6S2	ANVCKVJMNHXGBG-BTKWVRSESA-N		chebi:24995		lincs	LSM-18372;	;formula	C28H43N3O6S2
chebi:88873				beta-Guaiene		204.352	InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-12H,5-9H2,1-4H3	beta -cis-guaiene	1,2,3,4,5,6,7,8-Octahydro-1,4-dimethyl-7-(1-methylethylidene)azulene, 9CI	GIBQERSGRNPMEH-UHFFFAOYSA-N	1,4-dimethyl-7-(propan-2-ylidene)-1,2,3,4,5,6,7,8-octahydroazulene	C15H24	Guaia-1(5),7(11)-diene	CC(C)=C1CCC(C)C=2CCC(C)C2C1	Guaiene	beta -guainene	b-Guaiene	Cis-beta -guainene				cas	88-84-6;	;hmdb	HMDB38157;	;knapsack	C00020376;	;formula	C15H24;	;pmid	24023812
chebi:28699		chebi:3989	chebi:23442		cyclic 2,3-bisphospho-D-glyceric acid		(6R)-2,4-dihydroxy-1,3,5,2,4-trioxadiphosphepane-6-carboxylic acid 2,4-dioxide	Cyclic 2,3-bisphospho-D-glycerate	PZJOIILIPTVGFU-UWTATZPHSA-N	2,3-Cpp	2,3-Cyclopyrophosphoglycerate	Cyclic glycerate-2,3P2	248.02186	InChI=1S/C3H6O9P2/c4-3(5)2-1-10-13(6,7)12-14(8,9)11-2/h2H,1H2,(H,4,5)(H,6,7)(H,8,9)/t2-/m1/s1	Cyclic 2,3-diphospho-D-glycerate	Cyclic-2,3-diphosphoglycerate	Cycl dpg	OC(=O)[C@H]1COP(O)(=O)OP(O)(=O)O1	C3H6O9P2	cDPG		chebi:22902		cas	88280-54-0;	;formula	C3H6O9P2
chebi:68739				prochaetoglobosin I		482.65630	C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1C)\\C=C\\C[C@H](C)\\C=C(C)\\CC\\C=C/C2=O	(3S,3aR,4S,6aS,7E,10S,11E,15Z,17aS)-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3,3a,4,6a,9,10,13,14-octahydro-1H-cyclotrideca[d]isoindole-1,17(2H)-dione	C32H38N2O2	PAFRQNXHHHYHMF-YOJZVGJQSA-N	InChI=1S/C32H38N2O2/c1-20-10-5-8-15-29(35)32-25(12-9-11-21(2)16-20)17-22(3)23(4)30(32)28(34-31(32)36)18-24-19-33-27-14-7-6-13-26(24)27/h6-9,12-17,19,21,23,25,28,30,33H,5,10-11,18H2,1-4H3,(H,34,36)/b12-9+,15-8-,20-16+/t21-,23+,25-,28-,30-,32+/m0/s1				chemspider	9446643;	;pmid	15497948;	;formula	C32H38N2O2;	;reaxys	4831106
chebi:75825		chebi:78735		(7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoic acid		InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(21)20-18(24-20)15-13-16-19(22)23/h6-7,9-10,12,14,17-18,20-21H,2-5,8,11,13,15-16H2,1H3,(H,22,23)/b7-6-,10-9-,14-12-/t17-,18-,20+/m0/s1	RBULXUYPQCFJSA-CJSXLYMMSA-N	4-{(2S,3R)-3-[(1S,2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoic acid	CCCCC\\C=C/C\\C=C/C\\C=C/[C@H](O)[C@H]1O[C@H]1CCCC(O)=O	C20H32O4	336.46570		chebi:26208	chebi:23899	chebi:24654	chebi:15904	chebi:61498		formula	C20H32O4
chebi:104620				1-(4-fluorophenyl)-3-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C29H41FN4O5	544.659	InChI=1S/C29H41FN4O5/c1-19-17-34(20(2)18-35)28(36)25-15-24(33-29(37)32-23-10-8-22(30)9-11-23)12-13-26(25)39-21(3)7-5-6-14-38-27(19)16-31-4/h8-13,15,19-21,27,31,35H,5-7,14,16-18H2,1-4H3,(H2,32,33,37)/t19-,20+,21+,27-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CNC	QNMRQELCDYNENZ-XTYKIWRDSA-N		chebi:24995		lincs	LSM-15983;	;formula	C29H41FN4O5
chebi:59493				beta-D-Glcp-(1->4)-[L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp		Glcbeta1-4(Hepalpha1-3)Hepalpha	InChI=1S/C20H36O18/c21-1-4(24)14-10(29)9(28)12(31)20(36-14)37-16-13(32)18(33)35-15(5(25)2-22)17(16)38-19-11(30)8(27)7(26)6(3-23)34-19/h4-33H,1-3H2/t4-,5-,6+,7+,8-,9-,10-,11+,12-,13-,14+,15+,16+,17+,18-,19-,20+/m0/s1	564.48900	C20H36O18	QEZRFXUHVYVTBG-WNGRHNMHSA-N	beta-D-glucopyranosyl-(1->4)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->3)]-L-glycero-alpha-D-manno-heptopyranose	beta-D-glucosyl-(1->4)-[L-glycero-alpha-D-manno-heptosyl-(1->3)]-L-glycero-alpha-D-manno-heptose	OC[C@H](O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	beta-D-Glc-(1->4)-[L-alpha-D-Hep-(1->3)]-L-alpha-D-Hep				pmid	1910006;	;formula	C20H36O18
chebi:42548				alpha-L-fucose		alpha-L-Fuc	alpha-L-fucopyranose	ALPHA-L-FUCOSE	alpha-L-Fucp	164.15650	SHZGCJCMOBCMKK-SXUWKVJYSA-N	C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	C6H12O5	InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1	6-deoxy-alpha-L-galactopyranose		chebi:2181		beilstein	1422661;	;pdbechem	FUC;	;gmelin	1998814;	;formula	C6H12O5;	;cas	6696-41-9;	;drugbank	DB04473;	;pmid	19443021	25568069;	;reaxys	1422661
chebi:109402				2-[(1R,3S)-3-(7-bromo-2-methyl-1H-indol-3-yl)-2,2-dimethylcyclopropyl]acetonitrile		317.224	CC1=C(C2=C(N1)C(=CC=C2)Br)[C@H]3[C@H](C3(C)C)CC#N	C16H17BrN2	XBXMATSTHLYKNO-BXUZGUMPSA-N	InChI=1S/C16H17BrN2/c1-9-13(14-11(7-8-18)16(14,2)3)10-5-4-6-12(17)15(10)19-9/h4-6,11,14,19H,7H2,1-3H3/t11-,14-/m1/s1				lincs	LSM-20800;	;formula	C16H17BrN2
chebi:86243				1-hexadecyl-2-docosanoyl-sn-glycero-3-phosphocholine		InChI=1S/C46H94NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h45H,6-44H2,1-5H3/t45-/m1/s1	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	1-Palmityl-2-behenoyl-sn-glycero-3-phosphocholine	804.21480	PC(O-16:0/22:0)	C46H94NO7P	(2R)-2-(docosanoyloxy)-3-(hexadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	BIIIEBBIUJYGBZ-WBVITSLISA-N		chebi:36702	chebi:67071		hmdb	HMDB13408;	;formula	C46H94NO7P;	;lipid_maps_instance	LMGP01020060
chebi:52189				10-bromoporphyrin		C20H13BrN4	10-bromoporphyrin	BIRQBMOOWFCVRG-DRCNEUIKSA-N	InChI=1S/C20H13BrN4/c21-20-18-7-5-16(24-18)10-14-3-1-12(22-14)9-13-2-4-15(23-13)11-17-6-8-19(20)25-17/h1-11,22,25H/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,20-18+,20-19+	Brc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2	10-bromoporphine	389.24800				formula	C20H13BrN4
chebi:97279				2-[(2S,4aS,12aS)-8-(benzylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N,N-dimethylacetamide		InChI=1S/C26H32N4O5/c1-29(2)24(31)14-19-10-11-21-23(35-19)16-34-22-12-9-18(13-20(22)25(32)30(21)3)28-26(33)27-15-17-7-5-4-6-8-17/h4-9,12-13,19,21,23H,10-11,14-16H2,1-3H3,(H2,27,28,33)/t19-,21-,23+/m0/s1	480.557	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NCC4=CC=CC=C4)CC(=O)N(C)C	C26H32N4O5	IOGMTQBPALZMTJ-IEIRFRATSA-N		chebi:35618		lincs	LSM-8658;	;formula	C26H32N4O5
chebi:76081				2'-phospho-cyclic ADP-ribose		cADPRP	C15H23N5O16P3	622.28830	cyclic adenosine diphosphate ribose phosphate	Nc1[n+]2cnc3n(cnc13)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@@H]2[C@H](O)[C@@H]3O)[C@@H](O)[C@H]1OP(O)(O)=O	InChI=1S/C15H22N5O16P3/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(33-14)1-31-38(27,28)36-39(29,30)32-2-6-9(22)11(35-37(24,25)26)15(34-6)20(13)3-17-7/h3-6,8-11,14-16,21-23H,1-2H2,(H4,24,25,26,27,28,29,30)/p+1/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1	FUQPZSKOSARDNY-KEOHHSTQSA-O				pmid	9193685	9193680	9151972	16690024	8617741	9211322	9245722;	;formula	C15H23N5O16P3;	;metacyc	CPD-15008
chebi:78486				N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-stearoylsphingosine		CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	1093.42760	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadecanamide	Ganglioside GA2 (d18:1/18:0)	C56H104N2O18	FOCMISOLVPZNSV-CYSIEEFGSA-N	N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-(octadecanoyl)-sphing-4-enine	InChI=1S/C56H104N2O18/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(64)58-39(40(63)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-71-55-50(69)48(67)53(42(35-60)73-55)76-56-51(70)49(68)52(43(36-61)74-56)75-54-45(57-38(3)62)47(66)46(65)41(34-59)72-54/h30,32,39-43,45-56,59-61,63,65-70H,4-29,31,33-37H2,1-3H3,(H,57,62)(H,58,64)/b32-30+/t39-,40+,41+,42+,43+,45+,46-,47+,48+,49+,50+,51+,52-,53+,54-,55+,56-/m0/s1		chebi:27731		hmdb	HMDB04891;	;formula	C56H104N2O18
chebi:5690				Hetisine		PIWJSAMCEMZIDO-WLSCSOIGSA-N	C[C@@]12CN3C4C[C@@]56CC(=C)[C@H]7[C@H](O)C5C3[C@@](C[C@@H](O)C1)([C@@H]24)[C@@H]6[C@@H]7O	C20H27NO3	InChI=1S/C20H27NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h9-17,22-24H,1,3-7H2,2H3/t9-,10?,11-,12?,13-,14+,15+,16+,17?,18-,19-,20-/m0/s1	Hetisine	329.434				cas	10089-23-3;	;kegg	C08687;	;knapsack	C00024908	C00001643	C00028344;	;formula	C20H27NO3
chebi:95372				(2R,3R,4S)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-2-azetidinecarbonitrile		InChI=1S/C25H23FN2O3/c26-21-3-1-2-18(14-21)5-4-17-6-8-19(9-7-17)24-22(15-27)28(23(24)16-29)25(30)20-10-12-31-13-11-20/h1-3,6-9,14,20,22-24,29H,10-13,16H2/t22-,23+,24+/m0/s1	418.461	C25H23FN2O3	HZJTYSQKFIQHQZ-RBZQAINGSA-N	C1COCCC1C(=O)N2[C@@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)F)CO				lincs	LSM-6751;	;formula	C25H23FN2O3
chebi:128906				LSM-40458		CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4	BOAKHLQELDSFEV-DYXWJJEUSA-N	377.437	InChI=1S/C22H23N3O3/c1-2-3-15-4-6-16(7-5-15)21-18-12-24(13-20(27)25(18)19(21)14-26)22(28)17-8-10-23-11-9-17/h2-11,18-19,21,26H,12-14H2,1H3/t18-,19+,21+/m1/s1	C22H23N3O3				lincs	LSM-40458;	;formula	C22H23N3O3
chebi:103087				N-[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		InChI=1S/C24H31FN2O7S/c1-16(12-27(17(2)14-28)35(30,31)20-8-6-19(25)7-9-20)23(32-4)13-26(3)24(29)18-5-10-21-22(11-18)34-15-33-21/h5-11,16-17,23,28H,12-15H2,1-4H3/t16-,17+,23-/m0/s1	C24H31FN2O7S	QPCRGZWITIZHEP-MFEFFIJZSA-N	C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC	510.578		chebi:35358		lincs	LSM-14432;	;formula	C24H31FN2O7S
chebi:7554				nicosulfuron		COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1	410.40500	2-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}-N,N-dimethylpyridine-3-carboxamide	InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)	RTCOGUMHFFWOJV-UHFFFAOYSA-N	C15H18N6O6S		chebi:76983		pesticides	nicosulfuron;	;kegg	C10949;	;formula	C15H18N6O6S;	;cas	111991-09-4;	;pmid	25272750	25338136	25165819;	;reaxys	7233432
chebi:7336				N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate		253.209	C11H11NO6	COc1cc(O)c(NC(=O)C(C)=O)c(c1)C(O)=O	WSFRCMOAOXFXOJ-UHFFFAOYSA-N	InChI=1S/C11H11NO6/c1-5(13)10(15)12-9-7(11(16)17)3-6(18-2)4-8(9)14/h3-4,14H,1-2H3,(H,12,15)(H,16,17)	N-Pyruvoyl-5-methoxy-3-hydroxyanthranilic acid	N-Pyruvoyl-5-methoxy-3-hydroxyanthranilate		chebi:25238		kegg	C11467;	;formula	C11H11NO6
chebi:111180				1-(3,5-dimethoxyphenyl)-3-(3-pyridinyl)thiourea		C14H15N3O2S	COC1=CC(=CC(=C1)NC(=S)NC2=CN=CC=C2)OC	JSTOLLBVRXQYDF-UHFFFAOYSA-N	289.354	InChI=1S/C14H15N3O2S/c1-18-12-6-11(7-13(8-12)19-2)17-14(20)16-10-4-3-5-15-9-10/h3-9H,1-2H3,(H2,16,17,20)				lincs	LSM-22636;	;formula	C14H15N3O2S
chebi:108088				2-[[3-(4-fluorophenyl)-7-triazolo[4,5-d]pyrimidinyl]thio]butanoic acid ethyl ester		InChI=1S/C16H16FN5O2S/c1-3-12(16(23)24-4-2)25-15-13-14(18-9-19-15)22(21-20-13)11-7-5-10(17)6-8-11/h5-9,12H,3-4H2,1-2H3	CCC(C(=O)OCC)SC1=NC=NC2=C1N=NN2C3=CC=C(C=C3)F	C16H16FN5O2S	361.396	AACUKVXTFOXDGE-UHFFFAOYSA-N				lincs	LSM-19465;	;formula	C16H16FN5O2S
chebi:31781				lopinavir		C37H48N4O5	KJHKTHWMRKYKJE-SUGCFTRWSA-N	(2S)-N-[(2S,4S,5S)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide	CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1	Lopinavir	InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1	628.80080		chebi:35779		lincs	LSM-6027;	;kegg	C12871	D01425;	;hmdb	HMDB15539;	;formula	C37H48N4O5;	;cas	192725-17-0;	;drugbank	DB01601;	;reaxys	9309881;	;pmid	24014186	24518130	24566184	24958908	24805184	25120613	24906762;	;pdbechem	AB1
chebi:65379				albizoside A		C118H186O56	21-O-{(2E,6S)-2-hydroxymethyl-6-methyl-6-O-{4-O-(2'E,6'S)-2',6'-dimethyl-6'-O-[2'-O-(2''E,6''S)-2''-hydroxymethyl-6''-methyl-6''-O-beta-D-quinovopyranosyl-2'',7''-octadienoyl-beta-D-quinovopyranosyl]-2',7'-octadienoyl-beta-D-quinovopyranosyl}-2,7-octadienoyl}-3-O-[beta-D-xylopyranosyl-(1->2)-beta-D-fucopyranosyl-(1->6)-beta-D-glucopyranosyl]acacic acid 28-O-beta-D-glucopyranosyl-(1->3)-[alpha-L-arabinofuranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl ester	HURMKHBJYJPKHH-UTEFUEFASA-N	alpha-L-arabinofuranosyl-(1->4)-[beta-D-glucopyranosyl-(1->3)]-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(3beta,16alpha,21beta)-21-{[(2E,6S)-6-({6-deoxy-4-O-[(2E,6S)-6-({6-deoxy-2-O-[(2E,6S)-6-[(6-deoxy-beta-D-glucopyranosyl)oxy]-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]-beta-D-glucopyranosyl}oxy)-2,6-dimethylocta-2,7-dienoyl]-beta-D-glucopyranosyl}oxy)-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-16-hydroxy-28-oxo-3-{[beta-D-xylopyranosyl-(1->2)-6-deoxy-beta-D-galactopyranosyl-(1->6)-beta-D-glucopyranosyl]oxy}olean-12-en-28-yl]-beta-D-glucopyranose	2500.70580	[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@]([H])(C[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@]([H])(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)OC(=O)C(\\CO)=C\\CC[C@](C)(O[C@]3([H])O[C@H](C)[C@@H](OC(=O)C(\\C)=C\\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4OC(=O)C(\\CO)=C\\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)C=C)C=C)[C@H](O)[C@H]3O)C=C)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C118H186O56/c1-20-112(14,172-104-87(145)76(134)68(126)49(5)154-104)35-25-28-55(42-120)98(150)166-95-80(138)70(128)51(7)156-108(95)174-114(16,22-3)33-23-26-48(4)96(148)165-90-52(8)158-105(88(146)82(90)140)173-113(15,21-2)34-24-27-54(41-119)97(149)163-67-40-118(109(151)171-107-94(81(139)73(131)60(44-122)161-107)170-103-89(147)92(168-102-86(144)77(135)72(130)59(43-121)159-102)91(53(9)157-103)167-101-84(142)74(132)61(45-123)160-101)57(38-110(67,10)11)56-29-30-64-115(17)36-32-66(111(12,13)63(115)31-37-116(64,18)117(56,19)39-65(118)125)164-100-85(143)78(136)75(133)62(162-100)47-153-106-93(79(137)69(127)50(6)155-106)169-99-83(141)71(129)58(124)46-152-99/h20-22,26-29,49-53,57-95,99-108,119-147H,1-3,23-25,30-47H2,4-19H3/b48-26+,54-27+,55-28+/t49-,50-,51-,52-,53+,57+,58-,59-,60-,61+,62-,63+,64-,65-,66+,67+,68-,69+,70-,71+,72-,73-,74+,75-,76+,77+,78+,79+,80+,81+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93-,94-,95-,99+,100+,101+,102+,103+,104+,105+,106-,107+,108+,112-,113-,114-,115+,116-,117-,118-/m1/s1				pmid	19256478;	;formula	C118H186O56;	;reaxys	19854331
chebi:126277				N-[[(2S,3S,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylpropanamide		LFVZONGIIWXQAC-GIWBLDEGSA-N	398.471	InChI=1S/C23H27FN2O3/c1-4-22(29)25(3)13-20-23(21(14-27)26(20)15(2)28)17-11-9-16(10-12-17)18-7-5-6-8-19(18)24/h5-12,20-21,23,27H,4,13-14H2,1-3H3/t20-,21+,23+/m1/s1	C23H27FN2O3	CCC(=O)N(C)C[C@@H]1[C@@H]([C@@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CC=CC=C3F				lincs	LSM-37843;	;formula	C23H27FN2O3
chebi:130427				[(1R)-1'-(cyclopentylmethyl)-7-methoxy-2-methylsulfonyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		461.619	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)CC5CCCC5)S(=O)(=O)C)CO	InChI=1S/C24H35N3O4S/c1-31-18-7-8-19-20(13-18)25-23-21(15-28)27(32(2,29)30)16-24(22(19)23)9-11-26(12-10-24)14-17-5-3-4-6-17/h7-8,13,17,21,25,28H,3-6,9-12,14-16H2,1-2H3/t21-/m0/s1	VICOEWBREXZATR-NRFANRHFSA-N	C24H35N3O4S				lincs	LSM-41976;	;formula	C24H35N3O4S
chebi:110858				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		605.788	C31H47N3O7S	InChI=1S/C31H47N3O7S/c1-22-18-34(23(2)21-35)31(36)28-17-26(32-42(6,37)38)12-15-29(28)41-24(3)9-7-8-16-40-30(22)20-33(4)19-25-10-13-27(39-5)14-11-25/h10-15,17,22-24,30,32,35H,7-9,16,18-21H2,1-6H3/t22-,23+,24-,30+/m0/s1	XIVCQDXGZVVHDO-WUBQMYJQSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-22302;	;formula	C31H47N3O7S
chebi:23957				erythroses				chebi:33915		formula	
chebi:126424				[(8S,9R,10S)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)CC4=CC=NC=C4	C25H31N3O2	InChI=1S/C25H31N3O2/c1-30-16-4-5-20-6-8-22(9-7-20)25-23-18-27(17-21-10-12-26-13-11-21)14-2-3-15-28(23)24(25)19-29/h6-13,23-25,29H,2-3,14-19H2,1H3/t23-,24-,25-/m1/s1	WBNOWOOYVTXOTG-UBFVSLLYSA-N	405.533				lincs	LSM-37989;	;formula	C25H31N3O2
chebi:130317				(6R,7S,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-phenyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)NC5=CC=CC=C5	InChI=1S/C28H31N3O3/c32-19-25-27(22-15-13-21(14-16-22)12-11-20-7-3-1-4-8-20)24-17-30(18-26(33)31(24)25)28(34)29-23-9-5-2-6-10-23/h2,5-6,9-10,13-16,20,24-25,27,32H,1,3-4,7-8,17-19H2,(H,29,34)/t24-,25-,27-/m0/s1	C28H31N3O3	VRBTUMPNFWEVOL-KLJDGLGGSA-N	457.565				lincs	LSM-41866;	;formula	C28H31N3O3
chebi:117492				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		C24H35N3O6	NDUFHUOGHUIKBH-FCMRVMJTSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCCN4CCCCC4	InChI=1S/C24H35N3O6/c1-31-15-23(30)26-16-5-6-20-18(11-16)19-12-17(32-21(14-28)24(19)33-20)13-22(29)25-7-10-27-8-3-2-4-9-27/h5-6,11,17,19,21,24,28H,2-4,7-10,12-15H2,1H3,(H,25,29)(H,26,30)/t17-,19+,21+,24-/m0/s1	461.552				lincs	LSM-28941;	;formula	C24H35N3O6
chebi:74070				(13Z)-3-oxodocosenoyl-CoA(4-)		(13Z)-3-ketodocosenoyl-coenzyme A(4-)	3-oxo-13cis-docosenoyl-CoA(4-)	1098.03800	3-oxo-13Z-docosenoyl-coenzyme A(4-)	(13Z)-3-oxodocosenoyl-coenzyme A(4-)	CCCCCCCC\\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C43H70N7O18P3S	InChI=1S/C43H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-30,32,36-38,42,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b12-11-/t32-,36-,37-,38+,42-/m1/s1	3-oxo-C22:1(n-9)-CoA(4-)	(13Z)-3-oxodocosenoyl-CoA	TWKFVJBYYSLPHE-SPZFTOIUSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(13Z)-3-oxodocos-13-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	3-keto-13Z-docosenoyl-CoA(4-)	(13Z)-3-ketodocosenoyl-CoA(4-)		chebi:84948	chebi:57347		formula	C43H70N7O18P3S
chebi:74805				4-quinolone-3-carboxaldehyde		CTRCOIVJCBPCPX-UHFFFAOYSA-N	C10H7NO2	[H]C(=O)c1c[nH]c2ccccc2c1=O	4-quinolone-3-carbaldehyde	173.16810	InChI=1S/C10H7NO2/c12-6-7-5-11-9-4-2-1-3-8(9)10(7)13/h1-6H,(H,11,13)		chebi:17478		reaxys	15192062;	;formula	C10H7NO2
chebi:15333				zeatin		219.24332	2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol	[H]C(CNc1ncnc2[nH]cnc12)=C(C)CO	UZKQTCBAMSWPJD-UHFFFAOYSA-N	C10H13N5O	InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)	zeatin				beilstein	1217241;	;formula	C10H13N5O
chebi:119349				LSM-30798		InChI=1S/C27H35N3O5S/c1-18-14-30(19(2)16-31)27(32)26-25(22-12-8-9-13-23(22)29(26)4)21-11-7-6-10-20(21)17-35-24(18)15-28(3)36(5,33)34/h6-13,18-19,24,31H,14-17H2,1-5H3/t18-,19+,24+/m0/s1	C27H35N3O5S	513.651	WFOXSFCEMNKJBZ-XLNZFTOWSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C)C4=CC=CC=C4N2C)[C@H](C)CO		chebi:46867		lincs	LSM-30798;	;formula	C27H35N3O5S
chebi:98250				(2S,3R,4R)-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidine-2-carbonitrile		365.494	CCC1=CN=C(S1)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C#CC(C)C)CO	C21H23N3OS	InChI=1S/C21H23N3OS/c1-4-17-12-23-21(26-17)24-18(11-22)20(19(24)13-25)16-9-7-15(8-10-16)6-5-14(2)3/h7-10,12,14,18-20,25H,4,13H2,1-3H3/t18-,19+,20-/m1/s1	DBBLKINRPPNEJI-HSALFYBXSA-N				lincs	LSM-9629;	;formula	C21H23N3OS
chebi:92839				4-amino-2-[amino-(methylthio)methylidene]-3-isocyano-4-(methylthio)-3-butenenitrile		CSC(=C(C#N)C(=C(N)SC)[N+]#[C-])N	InChI=1S/C8H10N4S2/c1-12-6(8(11)14-3)5(4-9)7(10)13-2/h10-11H2,2-3H3	226.324	QRTOSWGHCGATQF-UHFFFAOYSA-N	C8H10N4S2				lincs	LSM-3065;	;formula	C8H10N4S2
chebi:89877				3-Indolehydracrylic acid		205.210	HWRVAGPWLQXABS-UHFFFAOYSA-N	3-hydroxy-3-(1H-indol-3-yl)propanoic acid	InChI=1S/C11H11NO3/c13-10(5-11(14)15)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,10,12-13H,5H2,(H,14,15)	C11H11NO3	C1=CC=CC2=C1C(=CN2)C(O)CC(O)=O		chebi:46867		hmdb	HMDB59765;	;pmid	2338430;	;formula	C11H11NO3
chebi:84905				24-methylpentacosanoic acid		VGANCIUXOAKSHS-UHFFFAOYSA-N	Isocerotic acid	CC(C)CCCCCCCCCCCCCCCCCCCCCCC(O)=O	396.68990	InChI=1S/C26H52O2/c1-25(2)23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26(27)28/h25H,3-24H2,1-2H3,(H,27,28)	24-methylpentacosanoic acid	C26H52O2		chebi:27283	chebi:39417	chebi:62499		reaxys	1799680;	;formula	C26H52O2;	;lipid_maps_instance	LMFA01020024
chebi:68315				3-O-acetyl-8-O-demethylmaritidine Trifluoroacetic acid		429.38700	InChI=1S/C18H21NO4.C2HF3O2/c1-11(20)23-13-3-4-18-5-6-19(17(18)8-13)10-12-7-15(21)16(22-2)9-14(12)18;3-2(4,5)1(6)7/h3-4,7,9,13,17,21H,5-6,8,10H2,1-2H3;(H,6,7)/t13-,17+,18+;/m1./s1	HERFZNMLZYGZDD-CHPYXAQWSA-N	C20H22F3NO6	OC(=O)C(F)(F)F.[H][C@]12C[C@H](OC(C)=O)C=C[C@@]11CCN2Cc2cc(O)c(OC)cc12				pmid	21314165;	;formula	C20H22F3NO6
chebi:126162				1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C30H34F3N3O5S/c1-19-5-7-22(8-6-19)23-9-14-28-26(15-23)41-27(20(2)16-36(21(3)18-37)42(28,39)40)17-35(4)29(38)34-25-12-10-24(11-13-25)30(31,32)33/h5-15,20-21,27,37H,16-18H2,1-4H3,(H,34,38)/t20-,21-,27+/m0/s1	IIFWPLPYOKXIHM-NOMHHCBYSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	605.670	C30H34F3N3O5S				lincs	LSM-37729;	;formula	C30H34F3N3O5S
chebi:118163				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]acetamide		441.478	SPUVHZZOUOXYGN-DBXWQHBBSA-N	C23H27N3O6	C1C[C@H]([C@H](O[C@H]1CC(=O)NCC2=CC3=C(C=C2)OCO3)CO)NC(=O)CC4=CN=CC=C4	InChI=1S/C23H27N3O6/c27-13-21-18(26-23(29)9-15-2-1-7-24-11-15)5-4-17(32-21)10-22(28)25-12-16-3-6-19-20(8-16)31-14-30-19/h1-3,6-8,11,17-18,21,27H,4-5,9-10,12-14H2,(H,25,28)(H,26,29)/t17-,18-,21-/m1/s1				lincs	LSM-29612;	;formula	C23H27N3O6
chebi:130174				cyclohexyl-[(2S,3R)-6-[(3-fluorophenyl)-oxomethyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]methanone		JSXPQFTUYQRARG-DHIUTWEWSA-N	436.519	InChI=1S/C26H29FN2O3/c27-21-13-7-12-20(14-21)24(31)28-16-26(17-28)23(18-8-3-1-4-9-18)22(15-30)29(26)25(32)19-10-5-2-6-11-19/h1,3-4,7-9,12-14,19,22-23,30H,2,5-6,10-11,15-17H2/t22-,23-/m1/s1	C1CCC(CC1)C(=O)N2[C@@H]([C@H](C23CN(C3)C(=O)C4=CC(=CC=C4)F)C5=CC=CC=C5)CO	C26H29FN2O3				lincs	LSM-41724;	;formula	C26H29FN2O3
chebi:43791				9-\{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl\}-9H-purin-6-amine		359.23190	[H][C@]12OC[C@](COP(O)(O)=O)(O[C@H]1n1cnc3c(N)ncnc13)[C@H]2O	[(1R,3R,4R,7S)-7-HYDROXY-3-(ADENIN-9-YL)-2,5-DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE	C11H14N5O7P	OBTOXYBRQOXRBH-LRMGWDNHSA-N	9-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}-9H-purin-6-amine	InChI=1S/C11H14N5O7P/c12-8-5-9(14-3-13-8)16(4-15-5)10-6-7(17)11(23-10,1-21-6)2-22-24(18,19)20/h3-4,6-7,10,17H,1-2H2,(H2,12,13,14)(H2,18,19,20)/t6-,7+,10-,11-/m1/s1				formula	C11H14N5O7P
chebi:97408				2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzamide		CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)C3=CC=CC=C3F	SBFIZHFYYISGJV-CZAAIQMYSA-N	450.526	InChI=1S/C22H27FN2O5S/c1-15-6-9-17(10-7-15)31(28,29)25-20-11-8-16(30-21(20)14-26)12-13-24-22(27)18-4-2-3-5-19(18)23/h2-7,9-10,16,20-21,25-26H,8,11-14H2,1H3,(H,24,27)/t16-,20+,21+/m1/s1	C22H27FN2O5S				lincs	LSM-8787;	;formula	C22H27FN2O5S
chebi:132405				chrysen-3-ol		3-hydroxychrysene	InChI=1S/C18H12O/c19-14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14/h1-11,19H	PULKTNQKGZNFNB-UHFFFAOYSA-N	244.288	3-chrysenol	chrysen-3-ol	C=1C=CC=C2C3=CC=C4C=CC(=CC4=C3C=CC21)O	C18H12O				cas	63019-39-6;	;pmid	25659315	3524815	2228141	25461072	24177434	3581051	2322951;	;formula	C18H12O;	;reaxys	3295572
chebi:94490				N-[5-[(2R)-2-methoxy-1-oxo-2-phenylethyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-4-(4-methyl-1-piperazinyl)benzamide		XKFTZKGMDDZMJI-HSZRJFAPSA-N	474.556	CN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3=NNC4=C3CN(C4)C(=O)[C@@H](C5=CC=CC=C5)OC	C26H30N6O3	InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1				lincs	LSM-5253;	;formula	C26H30N6O3
chebi:128703				(1S)-2-(2-cyclopropyl-1-oxoethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-yl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		454.563	InChI=1S/C25H34N4O4/c1-15(2)26-24(32)28-12-25(13-28)14-29(21(31)9-16-5-6-16)20(11-30)23-22(25)18-8-7-17(33-4)10-19(18)27(23)3/h7-8,10,15-16,20,30H,5-6,9,11-14H2,1-4H3,(H,26,32)/t20-/m1/s1	CC(C)NC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)CC5CC5	C25H34N4O4	POJIKDBTUUBEIH-HXUWFJFHSA-N				lincs	LSM-40257;	;formula	C25H34N4O4
chebi:26789				streptothricin		502.52210	C19H34N8O8	streptothricins	racemomycins	yazumycins		chebi:23003	chebi:37622	chebi:24995		formula	C19H34N8O8
chebi:37585				sodium dihydrogenphosphate		H2NaO4P	sodium phosphate monobasic anhydrous	[Na+].OP(O)([O-])=O	sodium dihydrogenphosphate	119.97701	AJPJDKMHJJGVTQ-UHFFFAOYSA-M	monosodium phosphate	phosphoric acid, monosodium salt	NaH2PO4	InChI=1S/Na.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1	sodium dihydrogen phosphate	sodium phosphate, monobasic				cas	7558-80-7;	;gmelin	12533;	;formula	H2NaO4P
chebi:119945				3-amino-5-methoxy-2-benzofurancarboxylic acid methyl ester		221.210	InChI=1S/C11H11NO4/c1-14-6-3-4-8-7(5-6)9(12)10(16-8)11(13)15-2/h3-5H,12H2,1-2H3	COC1=CC2=C(C=C1)OC(=C2N)C(=O)OC	AWDFMQCVWGJQCY-UHFFFAOYSA-N	C11H11NO4				lincs	LSM-31388;	;formula	C11H11NO4
chebi:9370				Swertiamarin		HEYZWPRKKUGDCR-QBXMEVCASA-N	C16H22O10	Swertiamarin	OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC[C@@]3(O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O	374.341	InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1				cas	17388-39-5;	;kegg	C09800;	;knapsack	C00003100;	;formula	C16H22O10
chebi:129425				LSM-40976		CIRYYAWURCKBQH-GJHDXROTSA-N	CN1C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC	InChI=1S/C29H35N3O5/c1-31-19-27-26(35-3)12-10-23(37-27)13-14-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23+,26-,27+/m1/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-40976;	;formula	C29H35N3O5
chebi:58668				(3S)-citramalyl-CoA(5-)		XYGOWHUIVNMEIA-XBVYHAPZSA-I	InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13-,17-,18-,19+,23-,26+/m1/s1	C26H37N7O20P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxylato-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C([O-])=O	892.59300	(3S)-citramalyl-CoA		chebi:57320		metacyc	CPD-627;	;formula	C26H37N7O20P3S
chebi:47991				N,N-dihydroxy-L-phenylalanine		IDBRDXGJPFCEFF-QMMMGPOBSA-N	ON(O)[C@@H](Cc1ccccc1)C(O)=O	N,N-dihydroxy-L-phenylalanine	197.18798	InChI=1S/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/t8-/m0/s1	C9H11NO4		chebi:50766		formula	C9H11NO4
chebi:122281				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		449.498	C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	NAHOTKSUDDAWEB-QKLQHJQFSA-N	C22H31N3O7	InChI=1S/C22H31N3O7/c26-13-20-17(24-22(28)15-1-4-18-19(11-15)31-14-30-18)3-2-16(32-20)5-6-23-21(27)12-25-7-9-29-10-8-25/h1,4,11,16-17,20,26H,2-3,5-10,12-14H2,(H,23,27)(H,24,28)/t16-,17+,20-/m0/s1		chebi:22475		lincs	LSM-33724;	;formula	C22H31N3O7
chebi:36086				sulfonatobenzoate		sulfonatobenzoates		chebi:22713	chebi:22718		
chebi:21753				N-methyl-L-asparagine		N-methyl-L-asparagines		chebi:21752		formula	
chebi:71097				N-henicosenoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	C44H83NO8	1-O-beta-D-glucosyl-N-henicosenoyl-15-methylhexadecasphing-4-enine	1-O-beta-D-glucosyl-N-heneicosenoyl-15-methylhexadecasphing-4-enine	N-heneicosenoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		chebi:70815		formula	C44H83NO8
chebi:17725		chebi:12300	chebi:10312	chebi:22434		alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine		RPSBVJXBTXEJJG-LURNZOHQSA-N	alpha-NeuNAc-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc	Neuacalpha2,6GalNAcbeta1,4GlcNAc	Neu5Aca2-6Galb1-4GlcNAcb	InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1	alpha-NeupNAc-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc	674.60300	alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosamine	C25H42N2O19	6-Sialyllactosamine	N-Acetylneuraminosyl(alpha2-6)lactosamine	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	Neu5Acbeta2-6Galbeta1-4GlcNAcbeta	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	Neuacalpha2-6Galbeta1-4GlcNAcbeta	Neuac-lact				beilstein	5721087;	;cas	64364-50-7;	;kegg	C04886;	;pmid	25568069	19443021	12954214;	;formula	C25H42N2O19
chebi:113868				1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-10-[[(4-methoxyanilino)-oxomethyl]amino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C28H39N5O6/c1-17(2)29-28(37)32(5)15-24-18(3)14-33(19(4)16-34)26(35)22-8-7-9-23(25(22)39-24)31-27(36)30-20-10-12-21(38-6)13-11-20/h7-13,17-19,24,34H,14-16H2,1-6H3,(H,29,37)(H2,30,31,36)/t18-,19+,24+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	541.640	IBFNJHBZCKBINA-XLNZFTOWSA-N	C28H39N5O6				lincs	LSM-25300;	;formula	C28H39N5O6
chebi:82257				Bisthiosemi		C3H10N6S2	InChI=1S/C3H10N6S2/c4-2(10)8-6-1-7-9-3(5)11/h6-7H,1H2,(H3,4,8,10)(H3,5,9,11)	194.28200	JKSKMVKDSOOOFA-UHFFFAOYSA-N	NC(=S)NNCNNC(N)=S		chebi:35363		cas	39603-48-0;	;kegg	C19137;	;formula	C3H10N6S2
chebi:35812				oxfendazole		Fenbendazole sulfoxide	5-phenylsulfinyl-2-carbomethoxyaminobenzimidazole	InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)	methyl [5-(phenylsulfinyl)-1H-benzimidazol-2-yl]carbamate	5-(phenylsulfinyl)-2-benzimidazolecarbamic acid methyl ester	(5-(phenylsulfinyl)-1H-benzimidazol-2-yl)carbamic acid methyl ester	C15H13N3O3S	COC(=O)Nc1nc2cc(ccc2[nH]1)S(=O)c1ccccc1	BEZZFPOZAYTVHN-UHFFFAOYSA-N	315.34814	OFDZ		chebi:23003		wikipedia	Oxfendazole;	;beilstein	761290;	;lincs	LSM-1466;	;formula	C15H13N3O3S;	;cas	53716-50-0
chebi:80875				Nigakilactone K		SNMPZKRDNBYWNT-WFIBXBHZSA-N	CO[C@@H]1[C@@H](O)[C@@H]2[C@]3(C)[C@@H](C[C@H]4OC(=O)C=C([C@]1(C)O)[C@@]24C)[C@H](C)C=C(OC)C3=O	406.46940	InChI=1S/C22H30O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,9-11,14,16-17,19,24,26H,8H2,1-6H3/t10-,11+,14-,16+,17-,19-,20+,21-,22+/m1/s1	C22H30O7				kegg	C17033;	;formula	C22H30O7
chebi:86091				4-hydroxy-3-methoxycinnamoylagmatine		306.36020	UBMDAKWARMURDL-UHFFFAOYSA-N	C15H22N4O3	COc1cc(C=CC(=O)NCCCCNC(N)=N)ccc1O	N-(4-guanidinobutyl)-4-hydroxy-3-methoxycinnamamide	N-(4-carbamimidamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide	InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)		chebi:23247	chebi:25235		formula	C15H22N4O3
chebi:123211				1-[4-[4-[(4-methylphenyl)methylamino]phenyl]-1-piperazinyl]ethanone		323.433	CC1=CC=C(C=C1)CNC2=CC=C(C=C2)N3CCN(CC3)C(=O)C	InChI=1S/C20H25N3O/c1-16-3-5-18(6-4-16)15-21-19-7-9-20(10-8-19)23-13-11-22(12-14-23)17(2)24/h3-10,21H,11-15H2,1-2H3	C20H25N3O	WHSMJXZOCVNHPH-UHFFFAOYSA-N				lincs	LSM-34653;	;formula	C20H25N3O
chebi:35272		chebi:21956	chebi:35271		O-glycosyl amino acid		O-glycosyl amino acid	O-glycosyl amino acids		chebi:35258		formula	
chebi:27870		chebi:7415	chebi:21882	chebi:21872		biocytin		N-biotinyl-L-lysine	[H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](N)C(O)=O)[C@@]1([H])NC(=O)N2	BAQMYDQNMFBZNA-MNXVOIDGSA-N	N6-D-Biotinyl-L-lysine	Biocytin	N(6)-D-biotinyl-L-lysine	biotinyl-L-lysine	(3aS-(3aalpha,4beta,6aalpha))-N(6)-(5-(hexahydro-2-oxo-1H-thieno(3,4-d)imidazol-4-yl)-1-oxopentyl)-L-lysine	epsilon-N-biotinyllysine	epsilon-N-Biotinyl-L-lysine	N(6)-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-lysine	372.48300	N(epsilon)-biotinyl-L-lysine	C16H28N4O4S	InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1		chebi:29347	chebi:83822		kegg	C05552;	;formula	C16H28N4O4S;	;cas	576-19-2;	;patent	US2710298;	;resid	AA0117;	;pmid	9211279	1384763;	;reaxys	97197
chebi:60278				3-bromo-4-(dimethylamino)benzaldehyde		C9H10BrNO	CN(C)c1ccc(C=O)cc1Br	InChI=1S/C9H10BrNO/c1-11(2)9-4-3-7(6-12)5-8(9)10/h3-6H,1-2H3	VWOYSIGIEVHTRQ-UHFFFAOYSA-N	3-bromo-p-dimethylaminobenzaldehyde	3-bromo-4-(N,N-dimethylamino)benzaldehyde	3-bromo-4-(dimethylamino)benzaldehyde	228.08600		chebi:22698		cas	56479-63-1;	;beilstein	1636676;	;pmid	20832749;	;formula	C9H10BrNO
chebi:104098				2-[[3-(benzenesulfonyl)-1-oxopropyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester		C22H28N2O5S2	464.601	InChI=1S/C22H28N2O5S2/c1-4-29-22(26)20-17-10-12-24(15(2)3)14-18(17)30-21(20)23-19(25)11-13-31(27,28)16-8-6-5-7-9-16/h5-9,15H,4,10-14H2,1-3H3,(H,23,25)	CCOC(=O)C1=C(SC2=C1CCN(C2)C(C)C)NC(=O)CCS(=O)(=O)C3=CC=CC=C3	PVZLSZVJARPVTO-UHFFFAOYSA-N				lincs	LSM-15456;	;formula	C22H28N2O5S2
chebi:2726				Anhwiedelphinine		CO[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@H]2[C@]33C1N=C[C@]2(COC(=O)c1ccccc1N1C(=O)C[C@H](C)C1=O)CC[C@@H]3OC	ZXTOPWJFZABXSX-BMRUPKHXSA-N	652.733	InChI=1S/C35H44N2O10/c1-17-12-24(38)37(29(17)39)21-9-7-6-8-18(21)30(40)47-16-32-11-10-23(44-3)34-20-13-19-22(43-2)14-33(41,25(20)26(19)45-4)35(42,31(34)36-15-32)28(46-5)27(32)34/h6-9,15,17,19-20,22-23,25-28,31,41-42H,10-14,16H2,1-5H3/t17-,19+,20+,22-,23-,25+,26-,27+,28-,31?,32-,33+,34-,35+/m0/s1	C35H44N2O10	Anhwiedelphinine				cas	102503-60-6;	;kegg	C08657;	;knapsack	C00001613;	;formula	C35H44N2O10
chebi:52227				(3S)-11-cis-3-hydroxyretinal		CC(/C=C\\C=C(C)\\C=C\\C1=C(C)C[C@H](O)CC1(C)C)=C\\C=O	InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m0/s1	QPRQNCDEPWLQRO-GQSKFBJNSA-N	C20H28O2	300.43510	(2E,4Z,6E,8E)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal	(3S)-11-cis-3-hydroxyretinal				formula	C20H28O2
chebi:15644		chebi:10928	chebi:18609	chebi:256		(S)-NADHX(1+)		(6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide	IDBZKGQRLBFUFQ-VPHRTNKSSA-O	(6S)-6-beta-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide	InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p+1/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1	[H][N+]1(C=C(CC[C@@H]1O)C(N)=O)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	C21H32N7O15P2	adenosine 5'-(3-{5-[(2S)-5-carbamoyl-2-hydroxy-3,4-dihydropyridinium-1(2H)-yl]-5-deoxy-beta-D-ribofuranosyl} dihydrogen diphosphate)	684.46420		chebi:26916		kegg	C04856;	;formula	C21H32N7O15P2
chebi:71164				(R)-lactoyl-CoA		839.59700	C24H40N7O18P3S	D-lactoyl-CoA	C[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	D-lactoyl-coenzyme A	VIWKEBOLLIEAIL-AGCMQPJKSA-N	(R)-lactoyl-coenzyme A	InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12-,13-,16-,17-,18+,22-/m1/s1		chebi:15529		reaxys	21247354;	;metacyc	D-LACTOYL-COA;	;formula	C24H40N7O18P3S;	;pmid	1597194
chebi:74154		chebi:31106		3-amino-4,7-dihydroxy-8-methylcoumarin		Cc1c(O)ccc2c(O)c(N)c(=O)oc12	3-Amino-4,7-dihydroxy-8-methylcoumarin	RYDWGVPXXFYEQD-UHFFFAOYSA-N	InChI=1S/C10H9NO4/c1-4-6(12)3-2-5-8(13)7(11)10(14)15-9(4)5/h2-3,12-13H,11H2,1H3	207.18280	C10H9NO4	3-amino-4,7-dihydroxy-8-methyl-2H-chromen-2-one				kegg	C12466;	;reaxys	212872;	;formula	C10H9NO4;	;pmid	10801869	15218104
chebi:6474				Linderane		InChI=1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3/b8-4+/t12-,13-,15-/m0/s1	260.286	C15H16O4	Cc1coc2C\\C(C)=C\\CC[C@]34O[C@H]3[C@@H](OC4=O)c12	Linderane	KBMSVODXFLAQNJ-DXGHHDSJSA-N				cas	13476-25-0;	;kegg	C09495;	;knapsack	C00003317;	;formula	C15H16O4
chebi:114818				2-[(2R,4aS,12aR)-8-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C33H40N6O6	616.709	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@H](CC[C@@H](O4)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6)N(C3=O)C	JZQJXXSKGFWMTL-AUFDDLSKSA-N	InChI=1S/C33H40N6O6/c1-20-31(21(2)45-37-20)36-33(42)35-23-9-12-28-26(15-23)32(41)38(3)27-11-10-25(44-29(27)19-43-28)16-30(40)34-24-13-14-39(18-24)17-22-7-5-4-6-8-22/h4-9,12,15,24-25,27,29H,10-11,13-14,16-19H2,1-3H3,(H,34,40)(H2,35,36,42)/t24-,25-,27+,29+/m1/s1				lincs	LSM-26280;	;formula	C33H40N6O6
chebi:108308				1-(3,4-dimethylphenyl)-3-(2-pyridinyl)thiourea		SMDWBSIOSQLAMA-UHFFFAOYSA-N	C14H15N3S	257.356	InChI=1S/C14H15N3S/c1-10-6-7-12(9-11(10)2)16-14(18)17-13-5-3-4-8-15-13/h3-9H,1-2H3,(H2,15,16,17,18)	CC1=C(C=C(C=C1)NC(=S)NC2=CC=CC=N2)C				lincs	LSM-19685;	;formula	C14H15N3S
chebi:85284				N-(11Z)-icosenoylsphingosine		Cer(d18:1/20:1n-9)	InChI=1S/C38H73NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,31,33,36-37,40-41H,3-16,19-30,32,34-35H2,1-2H3,(H,39,42)/b18-17-,33-31+/t36-,37+/m0/s1	N-(11Z-eicosenoyl)-sphing-4-enine	N-(11Z)-eicosenoylsphingosine	(11Z)-N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]icos-11-enamide	591.99110	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCC\\C=C/CCCCCCCC	N-gondoylsphingosine	N-(11Z)-icosenoylsphing-4-enine	C38H73NO3	VJSANVIMIYPTLW-XXGFTFAKSA-N		chebi:85199		formula	C38H73NO3
chebi:28116		chebi:2060	chebi:19740	chebi:1249		5-guanidino-2-oxopentanoic acid		alpha-keto-delta-guanidinopentanoic acid	5-Guanidino-2-oxopentanoate	5-Guanidino-2-oxo-pentanoate	5-carbamimidamido-2-oxopentanoic acid	C6H11N3O3	ARBHXJXXVVHMET-UHFFFAOYSA-N	2-oxo-5-guanidinovaleric acid	2-Oxo-5-guanidinopentanoate	173.16996	NC(=N)NCCCC(=O)C(O)=O	5-((aminoiminomethyl)amino)-2-oxopentanoic acid	2-Oxo-5-guanidino-pentanoate	InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)	2-Oxoarginine	alpha-keto-delta-guanidinovaleric acid		chebi:35910		cas	3715-10-4;	;beilstein	1778170;	;kegg	C03771;	;reaxys	1778170;	;formula	173.16996	C6H11N3O3
chebi:128573				[(1R)-2-[(3-chlorophenyl)methyl]-1'-ethylsulfonyl-7-methoxy-9-methyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		CCS(=O)(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CC(=CC=C5)Cl	GOQJZKLLZQSRHQ-QFIPXVFZSA-N	InChI=1S/C25H30ClN3O4S/c1-4-34(31,32)29-15-25(16-29)14-28(12-17-6-5-7-18(26)10-17)22(13-30)24-23(25)20-9-8-19(33-3)11-21(20)27(24)2/h5-11,22,30H,4,12-16H2,1-3H3/t22-/m0/s1	C25H30ClN3O4S	504.043				lincs	LSM-40127;	;formula	C25H30ClN3O4S
chebi:67662				Isoadenolin K		[H][C@]12C[C@@]3([C@H](O)C1=C)C(=C[C@@H]2O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@]1([H])C(C)(C)CC[C@@H]2OC(C)=O	FVWUMQGTOQVUIL-NOILNLMISA-N	InChI=1S/C22H30O7/c1-10-12-8-21(17(10)25)14(7-13(12)24)20-9-28-22(21,27)18(26)16(20)19(3,4)6-5-15(20)29-11(2)23/h7,12-13,15-18,24-27H,1,5-6,8-9H2,2-4H3/t12-,13-,15-,16+,17+,18-,20+,21-,22-/m0/s1	1alpha-acetoxy-6beta,7beta,12alpha,15beta-tetrahydroxy-7alpha,20-epoxy-entkaur-9(11),16-diene	C22H30O7	406.46940				pmid	21534539;	;formula	C22H30O7
chebi:103635				3-cyclohexyl-1-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		InChI=1S/C33H55N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24-,25-,30-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	C33H55N5O6	STZYNHZFNFWBAK-XZSZPMDUSA-N	617.821		chebi:24995		lincs	LSM-14979;	;formula	C33H55N5O6
chebi:94031				4-[(1,3-dioxo-5-benzo[de]isoquinolinyl)sulfonylamino]benzoic acid		InChI=1S/C19H12N2O6S/c22-17-14-3-1-2-11-8-13(9-15(16(11)14)18(23)20-17)28(26,27)21-12-6-4-10(5-7-12)19(24)25/h1-9,21H,(H,24,25)(H,20,22,23)	C19H12N2O6S	396.375	C1=CC2=CC(=CC3=C2C(=C1)C(=O)NC3=O)S(=O)(=O)NC4=CC=C(C=C4)C(=O)O	ZBAOXGUVNUTLHL-UHFFFAOYSA-N				lincs	LSM-4626;	;formula	C19H12N2O6S
chebi:125990				LSM-37557		QSJJIXXWPSYZRO-AXNOTKAXSA-N	InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-11-16(12-24)5-7-19(18)30-10-9-17-6-8-20(29-4)21(31-17)14-26(3)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17+,20+,21+/m0/s1	C23H31N3O5	429.510	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C		chebi:24995		lincs	LSM-37557;	;formula	C23H31N3O5
chebi:64276		chebi:45072		glutaraldehyde		C5H8O2	100.11580	Glutaraldehyde	pentanedial	1,3-Diformylpropane	Glutaric acid dialdehyde	1,5-Pentanedial	glutaralum	Glutaric dialdehyde	Glutardialdehyde	glutaral	O=CCCCC=O	Glutaral	SXRSQZLOMIGNAQ-UHFFFAOYSA-N	InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2	PENTANEDIAL	1,5-Pentanedione		chebi:38124		wikipedia	Glutaraldehyde;	;beilstein	605390;	;pdbechem	PTD;	;kegg	D01120	C12518;	;hmdb	HMDB29599;	;formula	C5H8O2	100.11580;	;cas	111-30-8;	;pmid	11378863	9582689	22266295	7701454	10672649	22233542	24332617	22221459	22348538	22020189	22269730	22351440;	;reaxys	605390
chebi:132244				(E)-3-(indol-3-yl)acrylic acid		3-indoleacrylic acid	3-(3-indolyl)acrylic acid	Indole-3-acrylic acid	trans-3-indoleacrylic acid	indole-3beta-acrylic acid	trans-3-Indoleacrylic acid	Indoleacrylic acid	C1(=CNC2=C1C=CC=C2)\\C=C\\C(=O)O	PLVPPLCLBIEYEA-AATRIKPKSA-N	trans-beta-Indoleacrylic acid	3-indolylacrylic acid	C11H9NO2	InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+	(2E)-3-(1H-indol-3-yl)prop-2-enoic acid	187.195		chebi:79020		cas	29953-71-7;	;reaxys	6317;	;metacyc	CPD-11578;	;formula	C11H9NO2;	;pmid	25961404	26924293	25418677
chebi:119608				N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide		C28H35N3O6S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	InChI=1S/C28H35N3O6S/c1-20-17-31(21(2)19-32)38(34,35)27-7-6-23(5-4-22-8-12-29-13-9-22)16-25(27)37-26(20)18-30(3)28(33)24-10-14-36-15-11-24/h6-9,12-13,16,20-21,24,26,32H,10-11,14-15,17-19H2,1-3H3/t20-,21+,26+/m0/s1	RQONCHIHFCKYAZ-LZCXECNNSA-N	541.661		chebi:35618		lincs	LSM-31054;	;formula	C28H35N3O6S
chebi:95735				(2R)-2-[(4R,5S)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		IXCMNLOSFSWDKI-UMEGOILYSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@@H]1CN(C)CC4CCOCC4)[C@H](C)CO	C26H37N3O5S	InChI=1S/C26H37N3O5S/c1-19-15-29(20(2)18-30)35(31,32)26-7-6-22(23-5-4-10-27-14-23)13-24(26)34-25(19)17-28(3)16-21-8-11-33-12-9-21/h4-7,10,13-14,19-21,25,30H,8-9,11-12,15-18H2,1-3H3/t19-,20-,25-/m1/s1	503.656		chebi:35618		lincs	LSM-7114;	;formula	C26H37N3O5S
chebi:67745				Trigohownin D		[H][C@]12OC3(O[C@]1([C@@H](OC(C)=O)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@](C)(O)[C@@H](OC(C)=O)[C@@]21[H])C(C)=C)c1ccccc1	SXKWHGICTJDZFH-ZZWHEEIISA-N	InChI=1S/C42H48O14/c1-21(2)39-33(50-25(6)44)23(4)40-30-20-22(3)32(49-24(5)43)41(30,54-36(47)28-16-12-10-13-17-28)37(52-27(8)46)38(9,48)34(51-26(7)45)31(40)35(39)53-42(55-39,56-40)29-18-14-11-15-19-29/h10-19,22-23,30-35,37,48H,1,20H2,2-9H3/t22-,23+,30-,31-,32-,33-,34-,35+,37+,38+,39-,40-,41+,42?/m0/s1	C42H48O14	776.82210				pmid	21520897;	;formula	C42H48O14
chebi:70921				N-(2-hydroxytricosatetraenoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C45H83N2O7P		chebi:70775		formula	C45H83N2O7P
chebi:73980				3-oxohexacosanoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxohexacosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] diphosphate}	C47H80N7O18P3S	1156.16000	InChI=1S/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-4/t36-,40-,41-,42+,46-/m1/s1	3-ketocerotoyl-CoA(4-)	3-oxohexacosanoyl-CoA	VOMUIFOBQMYJPJ-CPIGOPAHSA-J	3-ketohexacosanoyl-CoA(4-)	3-oxocerotoyl-CoA(4-)	CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-oxohexacosanoyl-coenzyme A(4-)	3-ketohexacosanoyl-coenzyme A(4-)		chebi:84948	chebi:57347		formula	C47H80N7O18P3S
chebi:106856				3-cyclohexyl-1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		YZLWJGCKUGDXHR-XTGAJNFRSA-N	560.770	InChI=1S/C31H52N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h15-16,18,22-25,29,36H,7-14,17,19-21H2,1-6H3,(H,32,38)/t22-,23-,24-,29+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	C31H52N4O5		chebi:24995		lincs	LSM-18211;	;formula	C31H52N4O5
chebi:101359				(2R,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile		C22H25N3OS	InChI=1S/C22H25N3OS/c1-2-18-13-24-22(27-18)25-19(12-23)21(20(25)14-26)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h6,8-11,13,19-21,26H,2-5,7,14H2,1H3/t19-,20-,21-/m0/s1	379.520	DBVJKEGLTFFIFT-ACRUOGEOSA-N	CCC1=CN=C(S1)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCCC4)CO				lincs	LSM-12723;	;formula	C22H25N3OS
chebi:273574		chebi:45902		O-hydroxy(phenyl)phosphinoyl ecgonine methyl ester		339.32330	C16H22NO5P	InChI=1S/C16H22NO5P/c1-17-11-8-9-13(17)15(16(18)21-2)14(10-11)22-23(19,20)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,20)/t11-,13+,14-,15+/m0/s1	[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OP(O)(=O)c1ccccc1)C(=O)OC)N2C	methyl (1R,2R,3S,5S)-3-{[hydroxy(phenyl)phosphoryl]oxy}-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate	WJTKWTJTOSZMKO-PMOUVXMZSA-N		chebi:25248		beilstein	7443069;	;pdb	2AJX;	;pmid	16472740;	;formula	339.32330	C16H22NO5P;	;drugbank	DB08618
chebi:104547				1-(4-methoxyphenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		470.562	PJDHXRQRCWLMLV-MFEFFIJZSA-N	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-22-11-8-19(12-21(22)24(30)29(3)14-23(16)33-5)28-25(31)27-18-6-9-20(32-4)10-7-18/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17+,23-/m0/s1	C25H34N4O5		chebi:24995		lincs	LSM-15911;	;formula	C25H34N4O5
chebi:16548		chebi:13968	chebi:3609	chebi:23110		chlordecone		C10Cl10O	Chlordecone	1,2,3,4,6,7,8,9,10,10-decachloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decan-5-one	chlordecone	GC 1189	Kepone	InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20	perchloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decan-5-one	490.63340	LHHGDZSESBACKH-UHFFFAOYSA-N	ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl	1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-one	decachloropentacyclo[5.2.1.0(2,6).0(3,9).0(5,8)]decan-4-one		chebi:3992		wikipedia	Kepone;	;cas	143-50-0;	;lincs	LSM-36918;	;kegg	C01792;	;hmdb	HMDB59603;	;formula	C10Cl10O;	;patent	US2616825	US2616928;	;beilstein	1894593;	;agr	IND44714295;	;reaxys	1894593;	;pmid	22683396	20566993	23706897	21852857	24401561	23827360	19167793
chebi:110840				1-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-cyclohexylurea		ZWIPCDYWVZDKTM-HOOSLVGPSA-N	InChI=1S/C26H40N4O5/c1-17-14-30(19(3)31)18(2)16-35-23-12-11-21(28-26(33)27-20-9-7-6-8-10-20)13-22(23)25(32)29(4)15-24(17)34-5/h11-13,17-18,20,24H,6-10,14-16H2,1-5H3,(H2,27,28,33)/t17-,18+,24+/m0/s1	C26H40N4O5	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C	488.621		chebi:24995		lincs	LSM-22284;	;formula	C26H40N4O5
chebi:75665				(2S,3R)-capreomycidine(1+)		C6H13N4O2	InChI=1S/C6H12N4O2/c7-4(5(11)12)3-1-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/p+1/t3-,4+/m1/s1	(2S,3R)-capreomycidine	XHNWDEHKMJLKGG-DMTCNVIQSA-O	173.19300	(2S)-azaniumyl[(4R)-2-iminiohexahydropyrimidin-4-yl]acetate	[NH3+][C@@H]([C@H]1CCNC(=[NH2+])N1)C([O-])=O				pmid	15368582	15368581;	;formula	C6H13N4O2;	;metacyc	CPD-15414
chebi:35194				isoprene		2-methyldivinyl	RRHGJUQNOFWUDK-UHFFFAOYSA-N	isopentadiene	CH2=C(CH3)CH=CH2	beta-methylbivinyl	68.11702	InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3	2-Methyl-1,3-butadiene	2-methyl-1,3-butadiene	CC(=C)C=C	isoprene	2-methylbuta-1,3-diene	2-methylbutadiene	isoterpene	Isopren	C5H8	isopreno				wikipedia	Isoprene;	;beilstein	969158;	;kegg	C16521;	;gmelin	1768;	;formula	C5H8;	;cas	78-79-5;	;reaxys	969158;	;metacyc	CPD-9436;	;pmid	8690002	19011917	17921528
chebi:130052				1-[(2S,3S)-2-(hydroxymethyl)-3-[4-(3-methylphenyl)phenyl]-1-methylsulfonyl-1,6-diazaspiro[3.3]heptan-6-yl]-1-propanone		C23H28N2O4S	InChI=1S/C23H28N2O4S/c1-4-21(27)24-14-23(15-24)22(20(13-26)25(23)30(3,28)29)18-10-8-17(9-11-18)19-7-5-6-16(2)12-19/h5-12,20,22,26H,4,13-15H2,1-3H3/t20-,22+/m1/s1	CCC(=O)N1CC2(C1)[C@H]([C@H](N2S(=O)(=O)C)CO)C3=CC=C(C=C3)C4=CC(=CC=C4)C	428.546	FPWPEMULKRPRSL-IRLDBZIGSA-N				lincs	LSM-41603;	;formula	C23H28N2O4S
chebi:33168				nonahelicene		InChI=1S/C38H22/c1-3-7-31-23(5-1)9-11-25-13-15-27-17-19-29-21-22-30-20-18-28-16-14-26-12-10-24-6-2-4-8-32(24)34(26)36(28)38(30)37(29)35(27)33(25)31/h1-22H	478.58128	c1ccc2c(c1)ccc1ccc3ccc4ccc5ccc6ccc7ccc8ccccc8c7c6c5c4c3c21	LKCSSGNXXHZCJW-UHFFFAOYSA-N	diphenanthro[3,4-c:4'3'-g]phenanthrene	[9]helicene	C38H22	nonahelicene				cas	20495-14-1;	;formula	C38H22
chebi:117565				2-[(1R,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		InChI=1S/C27H26ClFN2O6S/c28-17-3-1-16(2-4-17)14-30-26(33)13-20-12-23-22-11-19(7-10-24(22)37-27(23)25(15-32)36-20)31-38(34,35)21-8-5-18(29)6-9-21/h1-11,20,23,25,27,31-32H,12-15H2,(H,30,33)/t20-,23+,25+,27-/m0/s1	561.024	C27H26ClFN2O6S	RQEGAPRBBMLFLJ-NOGZMFEUSA-N	C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=C(C=C5)Cl		chebi:35358		lincs	LSM-29014;	;formula	C27H26ClFN2O6S
chebi:53250				poly(vinylene fluoride)		poly(1,1-difluoroethylene)	poly(vinylidene fluoride)	(C2H2F2)n	poly(vinylenefluoride)	polyvinylenefluoride	Polyvinylidene fluoride	poly(vinylidenefluoride)	polyvinylidenefluoride	polyvinylene difluoride				beilstein	11405848;	;cas	24937-79-9;	;formula	(C2H2F2)n
chebi:97051				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-methoxyphenyl)methyl]acetamide		531.644	COC1=CC=CC=C1CNC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3CC4=CC=CC(=C4)C5=CC=NC=C5)O	IQZRHVPMCXNVFS-GPRIDDLASA-N	C31H37N3O5	InChI=1S/C31H37N3O5/c1-37-29-8-3-2-6-25(29)17-33-31(36)16-27-9-10-28-30(39-27)21-38-20-26(35)19-34(28)18-22-5-4-7-24(15-22)23-11-13-32-14-12-23/h2-8,11-15,26-28,30,35H,9-10,16-21H2,1H3,(H,33,36)/t26-,27+,28+,30-/m1/s1				lincs	LSM-8430;	;formula	C31H37N3O5
chebi:103248				LSM-14592		CC=CC1=CC=C2[C@@H]3[C@H](CN2C1=O)[C@H]([C@@H](N3CC4=CC=CC=C4OC)C(=O)N5CCOCC5)CO	C27H33N3O5	KLSOMJQHNGKNNV-KZKYLIHBSA-N	InChI=1S/C27H33N3O5/c1-3-6-18-9-10-22-24-20(16-29(22)26(18)32)21(17-31)25(27(33)28-11-13-35-14-12-28)30(24)15-19-7-4-5-8-23(19)34-2/h3-10,20-21,24-25,31H,11-17H2,1-2H3/t20-,21-,24+,25-/m1/s1	479.569		chebi:22475		lincs	LSM-14592;	;formula	C27H33N3O5
chebi:82438				Dibenz[a,j]anthracene		278.34660	C22H14	InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-13-18-12-10-16-6-2-4-8-20(16)22(18)14-21(17)19/h1-14H	Dibenzo-1,2,7,8-anthracene	KLIHYVJAYWCEDM-UHFFFAOYSA-N	c1ccc2c(c1)ccc1cc3ccc4ccccc4c3cc21				cas	224-41-9;	;kegg	C19389;	;formula	C22H14
chebi:71478				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp		Manalpha1-2Manalpha1-3(Manalpha1-2Manalpha1-6)Manalpha	alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannose	Mana1-2Mana1-6(Mana1-2Mana1-3)Mana	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranose	alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man	C30H52O26	OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	828.71830	Mana1-2Mana1-3(Mana1-2Mana1-6)Mana	InChI=1S/C30H52O26/c31-1-6-11(35)16(40)20(44)27(50-6)55-24-18(42)13(37)8(3-33)52-29(24)48-5-10-15(39)23(22(46)26(47)49-10)54-30-25(19(43)14(38)9(4-34)53-30)56-28-21(45)17(41)12(36)7(2-32)51-28/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29+,30-/m1/s1	Manalpha1-2Manalpha1-6(Manalpha1-2Manalpha1-3)Manalpha	VCHNFIGKPMCKQS-PUZWDJLTSA-N				pmid	19443021	25568069;	;formula	C30H52O26
chebi:32872				prolinium		2-carboxypyrrolidinium	proline cation	116.13840	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1	OC(=O)C1CCC[NH2+]1	ONIBWKKTOPOVIA-UHFFFAOYSA-O	H2pro(+)	C5H10NO2	prolinium				formula	C5H10NO2
chebi:59706				(R)-cycrimine		O[C@](CCN1CCCCC1)(C1CCCC1)c1ccccc1	287.43970	C19H29NO	InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/t19-/m0/s1	(1R)-1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol	(1R)-cycrimine	SWRUZBWLEWHWRI-IBGZPJMESA-N	(1R)-alpha-cyclopentyl-alpha-phenyl-1-piperidinepropanol		chebi:59692		formula	C19H29NO
chebi:90693				U0126		C18H16N6S2	380.493	InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+	U-0126	U 0126	FT-1069-1	DVEXZJFMOKTQEZ-JYFOCSDGSA-N	(2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile	C=1(C=CC=CC1N)S/C(=C(/C(/C#N)=C(/SC=2C(=CC=CC2)N)\\N)\\C#N)/N		chebi:35410	chebi:18379	chebi:35683	chebi:47989		cas	218601-62-8;	;wikipedia	U0126;	;pmid	25492115	25407271	25544156	25363751	26349244	24947959;	;formula	C18H16N6S2;	;reaxys	3483750
chebi:16750		chebi:471737	chebi:42840	chebi:42847	chebi:24444	chebi:14375	chebi:5564		guanosine		2-amino-9-beta-D-ribofuranosyl-1,9-dihydro-6H-purin-6-one	G	Guanine-9-beta-D-ribofuranoside	Guanine riboside	guanosine	Guanosine	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Guanosin	InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1	9-beta-D-ribofuranosyl-guanine	C10H13N5O5	NYHBQMYGNKIUIF-UUOKFMHZSA-N	283.24092	2-amino-1,9-dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one	2(3H)-imino-9-beta-D-ribofuranosyl-9H-purin-6(1H)-one	Guo		chebi:24458		wikipedia	Guanosine;	;pdbechem	GMP;	;kegg	C00387;	;formula	C10H13N5O5;	;beilstein	625911;	;metacyc	GUANOSINE;	;ecmdb	ECMDB00133;	;reaxys	625911;	;cas	118-00-3;	;hmdb	HMDB00133;	;knapsack	C00019679;	;gmelin	55323;	;drugbank	DB02857;	;ymdb	YMDB00509;	;pmid	11434576	2559771	17202332	21774919	15471343	21500353	21435378	21515778	18191898	21671255	17060520	18549801	15920424
chebi:48137				polydimethylsiloxane macromolecule		(C2H6OSi)nR2	polydimethylsiloxanes	polydimethylsiloxane		chebi:48140		formula	(C2H6OSi)nR2
chebi:90065				3-Fucosyllactose		3'-Fucosyllactose	C18H32O15	AUNPEJDACLEKSC-ZAYDSPBTSA-N	InChI=1S/C18H32O15/c1-4-7(21)9(23)12(26)17(29-4)33-15-8(22)5(2-19)31-18(13(15)27)32-14-6(3-20)30-16(28)11(25)10(14)24/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9+,10+,11+,12-,13+,14+,15-,16?,17-,18-/m0/s1	488.438	O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[b-D-galactopyranosyl-(1->4)]- D-Glucose	O-6-Deoxy-a-L-galactopyranosyl-(1->3)-O-[b-D-galactopyranosyl-(1->4)]- D-Glucose	O([C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)O[C@@H]([C@@H]1O)CO)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C	(2S,3S,4R,5S,6S)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol	3-O-Fucosyllactose	O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[b-delta-galactopyranosyl-(1->4)]- D-Glucose				cas	41312-47-4;	;hmdb	HMDB02094;	;pmid	24027187	10837303	13546862	838696;	;formula	C18H32O15
chebi:17545		chebi:1558	chebi:20086	chebi:11840		(E)-indol-3-ylacetaldoxime		3-indoleacetaldoxime	174.19928	3-Indoleacetaldoxime	C10H10N2O	Indole-3-acetaldehyde oxime	(1E)-1H-indol-3-ylacetaldehyde oxime	Indole-3-acetaldoxime	InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6+	O\\N=C\\Cc1c[nH]c2ccccc12	ZLIGRGHTISHYNH-WUXMJOGZSA-N		chebi:28311		cas	2776-06-9;	;beilstein	4989545;	;kegg	C02937;	;knapsack	C00000110;	;formula	C10H10N2O
chebi:82062				Fluoromidine		C7H3ClF3N3	221.56700	FC(F)(F)c1nc2ncc(Cl)cc2[nH]1	InChI=1S/C7H3ClF3N3/c8-3-1-4-5(12-2-3)14-6(13-4)7(9,10)11/h1-2H,(H,12,13,14)	QJYOCYOOZHULNN-UHFFFAOYSA-N				cas	13577-71-4;	;kegg	C18920;	;formula	C7H3ClF3N3
chebi:49847		chebi:49846	chebi:33495		rubidium(1+)		rubidium(1+) ion	NCCSSGKUIKYAJD-UHFFFAOYSA-N	Rb+	Rb(+)	rubidium cation	InChI=1S/Rb/q+1	RUBIDIUM ION	[Rb+]	Rb	rubidium(I) cation	85.46780	rubidium(1+)				cas	22537-38-8;	;pdbechem	RB;	;kegg	C17061;	;gmelin	15208;	;formula	Rb	85.46780
chebi:87400				UK 65662		C55H66N10O14S2	CC(C)S[C@@H]1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]1(C[C@@H]1C)N(C)C2=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1O	UK-65662	HDMUZLQWDPUHND-PGKBBLNOSA-N	SW-163F	1155.30100	UK 66,652	N,N'-{(1S,1'R,2S,2''S,8'R,11'S,14'R,17'S,21'R,24'S,27'S)-2,2'',3',11',13',16',24',26'-octamethyl-2',5',9',12',15',18',22',25'-octaoxo-27'-[(propan-2-yl)sulfanyl]-6',19'-dioxa-28'-thia-3',10',13',16',23',26'-hexaazadispiro[cyclopropane-1,4'-bicyclo[12.12.3]nonacosane-17',1''-cyclopropane]-8',21'-diyl}bis(3-hydroxyquinoline-2-carboxamide)	InChI=1S/C55H66N10O14S2/c1-26(2)81-51-42-50(75)65(10)55(22-28(55)4)53(77)79-24-35(60-45(70)40-38(66)19-31-15-11-13-17-33(31)58-40)43(68)56-29(5)47(72)62(7)37(25-80-51)49(74)64(9)54(21-27(54)3)52(76)78-23-36(44(69)57-30(6)48(73)63(42)8)61-46(71)41-39(67)20-32-16-12-14-18-34(32)59-41/h11-20,26-30,35-37,42,51,66-67H,21-25H2,1-10H3,(H,56,68)(H,57,69)(H,60,70)(H,61,71)/t27-,28-,29-,30-,35+,36+,37-,42+,51-,54-,55-/m0/s1		chebi:24533	chebi:59794	chebi:35213	chebi:25903		cas	120832-02-2;	;pmid	2925512	19514719	18071270;	;formula	C55H66N10O14S2;	;reaxys	11250491
chebi:64433				phosphatidylcholine 36:2		786.11340	PC(36:2)	PC 36:2	GPCho(36:2)	C44H84NO8P	[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O		chebi:57643		pmid	19347970;	;formula	C44H84NO8P
chebi:90730				N-glutaryl-L-phenylalanine 2-naphthylamide		5-({(2S)-1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}amino)-5-oxopentanoic acid	UNBPEIBIPPJZIR-NRFANRHFSA-N	C(=O)(CCCC(O)=O)N[C@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)CC=3C=CC=CC3	C24H24N2O4	InChI=1S/C24H24N2O4/c27-22(11-6-12-23(28)29)26-21(15-17-7-2-1-3-8-17)24(30)25-20-14-13-18-9-4-5-10-19(18)16-20/h1-5,7-10,13-14,16,21H,6,11-12,15H2,(H,25,30)(H,26,27)(H,28,29)/t21-/m0/s1	404.459		chebi:88330		formula	C24H24N2O4
chebi:48623				2,6-dichlorobenzoic acid		191.01086	C7H4Cl2O2	OC(=O)c1c(Cl)cccc1Cl	InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)	MRUDNSFOFOQZDA-UHFFFAOYSA-N	2,6-dichlorobenzoic acid		chebi:23697	chebi:23134		cas	50-30-6;	;beilstein	973858;	;reaxys	973858;	;formula	C7H4Cl2O2;	;pmid	22922990	18970297	24302680	17240021
chebi:70206				maysin		InChI=1S/C27H28O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19,22-29,31-32,34-37H,1-2H3/t8-,9+,19+,22-,23+,24-,25+,26-,27+/m0/s1	GKLSYIMLZDYQBJ-CGOKOBCESA-N	576.50280	C27H28O14	C[C@H]1O[C@H](O[C@H]2[C@H](O)C(=O)[C@H](C)O[C@@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O	(6R)-2,6-anhydro-1-deoxy-5-O-(6-deoxy-alpha-D-mannopyranosyl)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-xylo-hex-3-ulose				hmdb	HMDB37419;	;formula	C27H28O14;	;lipid_maps_instance	LMPK12110512;	;cas	70255-49-1;	;patent	KR20110026271;	;pmid	11332855	24286330	21080643	24928367;	;metacyc	CPD-9588
chebi:32742				L-selenocysteinate(1-)		InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m0/s1	N[C@@H](C[SeH])C([O-])=O	ZKZBPNGNEQAJSX-REOHCLBHSA-M	hydrogen L-selenocysteinate	167.04528	L-selenocysteine monoanion	C3H6NO2Se	(2R)-2-amino-3-selanylpropanoate	L-selenocysteinate(1-)		chebi:32752		formula	C3H6NO2Se
chebi:128213				(6R,7R,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		461.554	COC1=CC=CC(=C1)NC(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCCC5	InChI=1S/C27H31N3O4/c1-34-22-9-5-8-21(14-22)28-27(33)29-15-23-26(24(17-31)30(23)25(32)16-29)20-12-10-19(11-13-20)18-6-3-2-4-7-18/h5-6,8-14,23-24,26,31H,2-4,7,15-17H2,1H3,(H,28,33)/t23-,24+,26+/m0/s1	ACZHHJQQIHGUIJ-BFLUCZKCSA-N	C27H31N3O4				lincs	LSM-39768;	;formula	C27H31N3O4
chebi:43844				(4-amino-2-\{[1-(methylsulfonyl)piperidin-4-yl]amino\}pyrimidin-5-yl)(2,3-difluoro-6-methoxyphenyl)methanone		(4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYRIMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)METHANONE	(4-amino-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrimidin-5-yl)(2,3-difluoro-6-methoxyphenyl)methanone	C18H21F2N5O4S	441.45345		chebi:35358		pdbechem	LIA;	;formula	C18H21F2N5O4S
chebi:77467				1-tetradecylglycerone 3-phosphate(2-)		2-oxo-3-(tetradecyloxy)propyl phosphate	1-O-tetradecyl-DHAP(2-)	CCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O	LDWCSWDPJMQCHY-UHFFFAOYSA-L	C17H33O6P	1-O-tetradecylglycerone 3-phosphate	InChI=1S/C17H35O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-15-17(18)16-23-24(19,20)21/h2-16H2,1H3,(H2,19,20,21)/p-2	364.41520		chebi:73315		formula	C17H33O6P
chebi:31250				Bacillomycin D		875.860	C37H51N10O15R	Bacillomycin D	CC(O)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CC([*])NC1=O				cas	76012-17-4;	;kegg	C12267;	;formula	C37H51N10O15R
chebi:11				(+)-Bebeerine		C36H38N2O6	InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m0/s1	594.698	COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5c(O)c(OC)cc6CCN(C)[C@@H](Cc7ccc(O)c(Oc1cc23)c7)c56)cc4	(+)-Bebeerine	Bebeerine	NGZXDRGWBULKFA-NSOVKSMOSA-N				cas	477-60-1;	;kegg	C09352;	;knapsack	C00001816;	;formula	C36H38N2O6
chebi:108409				N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methyl-5-thiadiazolecarboxamide		SPWXNXCGWJWGSB-UHFFFAOYSA-N	C21H25N5OS	CC1=C(SN=N1)C(=O)NC2CCCC3=C2C=NN3C4=CC=C(C=C4)C(C)(C)C	395.523	InChI=1S/C21H25N5OS/c1-13-19(28-25-24-13)20(27)23-17-6-5-7-18-16(17)12-22-26(18)15-10-8-14(9-11-15)21(2,3)4/h8-12,17H,5-7H2,1-4H3,(H,23,27)				lincs	LSM-19785;	;formula	C21H25N5OS
chebi:100428				N-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	487.633	InChI=1S/C27H41N3O5/c1-18-14-30(15-20-5-6-20)19(2)17-35-24-8-7-22(28-26(31)21-9-11-34-12-10-21)13-23(24)27(32)29(3)16-25(18)33-4/h7-8,13,18-21,25H,5-6,9-12,14-17H2,1-4H3,(H,28,31)/t18-,19-,25+/m1/s1	C27H41N3O5	WQZORWGHLUMPIH-RRQZXNHTSA-N		chebi:24995		lincs	LSM-11803;	;formula	C27H41N3O5
chebi:104334				N-[(5S,6S,9R)-8-[cyclopentyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCC3	InChI=1S/C26H39N3O6/c1-17-13-29(25(31)19-8-6-7-9-19)18(2)15-35-22-12-20(27-24(30)16-33-4)10-11-21(22)26(32)28(3)14-23(17)34-5/h10-12,17-19,23H,6-9,13-16H2,1-5H3,(H,27,30)/t17-,18+,23+/m0/s1	489.605	C26H39N3O6	ODEBYALMHVNZLV-YZZKKUAISA-N		chebi:24995		lincs	LSM-15699;	;formula	C26H39N3O6
chebi:71350				beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-alpha-D-GalpNAc		CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H]1O	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosamine	GlcNAcbeta1-3Galbeta1-3GalNAcalpha	586.54090	beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-alpha-D-GalNAc	InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)13(30)8(3-25)37-21(11)40-19-15(32)10(5-27)38-22(17(19)34)39-18-12(24-7(2)29)20(35)36-9(4-26)14(18)31/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14+,15+,16-,17-,18-,19+,20+,21+,22+/m1/s1	C22H38N2O16	GlcNAcb1-3Galb1-3GalNAca	UHXCBMGDLOQUHX-GJGNTVEQSA-N				pmid	19443021	25568069;	;formula	C22H38N2O16
chebi:68226				methyl 8-hydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate		C16H12O5	284.26350	InChI=1S/C16H12O5/c1-8-6-10(17)14-12(7-8)21-11-5-3-4-9(16(19)20-2)13(11)15(14)18/h3-7,17H,1-2H3	methyl 8-hydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate	COC(=O)c1cccc2oc3cc(C)cc(O)c3c(=O)c12	YEKIIDIQOZQXAX-UHFFFAOYSA-N		chebi:51149		reaxys	6870943;	;formula	C16H12O5;	;pmid	21718031
chebi:32422				gadelaidic acid		InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11+	C20H38O2	trans-Delta(9)-eicosenoic acid	LQJBNNIYVWPHFW-VAWYXSNFSA-N	310.51452	Eikosen-(9)-saeure-(20)	9t-Eicosensaeure	(E)-eicos-9-enoic acid	Eicos-9t-ensaeure	eicos-9t-enoic acid	(9E)-icos-9-enoic acid	Nonadecen-(10)-carbonsaeure-(1)	CCCCCCCCCC\\C=C\\CCCCCCCC(O)=O		chebi:23902		beilstein	1727309;	;reaxys	1727309;	;formula	C20H38O2;	;lipid_maps_instance	LMFA01030700
chebi:88911				PC(20:4(8Z,11Z,14Z,17Z)/16:1(9Z))		GPCho(20:4n3/16:1n7)	GPCho(36:5)	Lecithin	C44H78NO8P	Phosphatidylcholine(36:5)	InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23,25,42H,6-7,9,11-13,15,18,22,24,26-41H2,1-5H3/b10-8-,16-14-,19-17-,21-20-,25-23-/t42-/m1/s1	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(20:4/16:1)	Phosphatidylcholine(20:4/16:1)	PC(20:4w3/16:1w7)	GPCho(20:4w3/16:1w7)	1-Eicsoic acid	1-Eicsoatetraenoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(20:4n3/16:1n7)	PC(20:4n3/16:1n7)	(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(36:5)	PC aa C36:5	780.067	1-Eicsoate	YZVMADINWPHQBY-HVRDEFPWSA-N	Phosphatidylcholine(20:4w3/16:1w7)	GPCho(20:4/16:1)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08463;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H78NO8P
chebi:32396		chebi:12206	chebi:20703		6-aminohexanoate		6-Aminohexanoate	C6H12NO2	130.16550	NCCCCCC([O-])=O	6-amino-n-caproate	SLXKOJJOQWFEFD-UHFFFAOYSA-M	InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/p-1		chebi:37022		beilstein	4373415;	;kegg	C02378;	;formula	C6H12NO2;	;um-bbd_compid	c0433;	;cas	60-32-2;	;metacyc	CPD-884;	;reaxys	4373415
chebi:7502				neoeriocitrin		Eriodictyol 7-O-neohesperidoside	OBKKEZLIABHSGY-DOYQYKRZSA-N	(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	596.53400	InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1	C27H32O15	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O		chebi:38739	chebi:72730		wikipedia	Neoeriocitrin;	;kegg	C09805;	;formula	C27H32O15;	;lipid_maps_instance	LMPK12140359;	;cas	13241-32-2;	;pmid	25798688	23178306;	;knapsack	C00000986;	;reaxys	1304378
chebi:106986				1-cyclohexyl-3-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		574.796	InChI=1S/C32H54N4O5/c1-6-17-35(5)21-30-23(2)20-36(24(3)22-37)31(38)28-19-27(34-32(39)33-26-13-8-7-9-14-26)15-16-29(28)41-25(4)12-10-11-18-40-30/h15-16,19,23-26,30,37H,6-14,17-18,20-22H2,1-5H3,(H2,33,34,39)/t23-,24+,25+,30-/m1/s1	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H](CCCCO1)C)[C@@H](C)CO)C	DKJNEIWLBYXYNW-UBRKHCEVSA-N	C32H54N4O5		chebi:24995		lincs	LSM-18340;	;formula	C32H54N4O5
chebi:113411				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide		GKHFKOWAUNRHGL-XQBPLPMBSA-N	InChI=1S/C23H35N5O5S/c1-17-7-5-8-21(11-17)34(31,32)26(4)14-22-18(2)12-28(19(3)15-29)23(30)9-6-10-27-13-20(16-33-22)24-25-27/h5,7-8,11,13,18-19,22,29H,6,9-10,12,14-16H2,1-4H3/t18-,19+,22-/m1/s1	C23H35N5O5S	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)N=N2)[C@@H](C)CO	493.621		chebi:24995		lincs	LSM-24821;	;formula	C23H35N5O5S
chebi:79942				11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5beta-androstan-3-one		OFGHFEJLUUXXNZ-JBPADPLDSA-N	C20H31FO3	338.45670	C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C	InChI=1S/C20H31FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12,14-16,23-24H,4-11H2,1-3H3/t12-,14+,15+,16+,17+,18+,19+,20+/m1/s1				cas	53649-13-1;	;kegg	C15444;	;formula	C20H31FO3
chebi:74895				(223)RaCl2		Cl[223Ra]Cl	293.92400	((223)Ra)radium dichloride	InChI=1S/2ClH.Ra/h2*1H;/q;;+2/p-2/i;;1-3	RWRDJVNMSZYMDV-SIUYXFDKSA-L	Cl2Ra	Xofigo	Radium-223 dichloride				cas	444811-40-9;	;wikipedia	Radium-223_chloride;	;kegg	D10398;	;pmid	23682134	23863050	23847352;	;formula	Cl2Ra
chebi:103263				LSM-14607		499.562	InChI=1S/C28H29N5O4/c1-3-7-19-10-11-23-24-20(15-32(23)27(19)36)21(16-34)25(33(24)28(37)22-14-29-12-13-30-22)26(35)31-17(2)18-8-5-4-6-9-18/h3-14,17,20-21,24-25,34H,15-16H2,1-2H3,(H,31,35)/t17-,20-,21-,24+,25-/m1/s1	C28H29N5O4	GAGDVGIWPFJCDU-WVJYQVJNSA-N	CC=CC1=CC=C2[C@@H]3[C@H](CN2C1=O)[C@H]([C@@H](N3C(=O)C4=NC=CN=C4)C(=O)N[C@H](C)C5=CC=CC=C5)CO		chebi:22475		lincs	LSM-14607;	;formula	C28H29N5O4
chebi:117964				N-[(2R,3R,6S)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide		OYAPENMSDPHQGH-ZNMIVQPWSA-N	338.375	InChI=1S/C17H23FN2O4/c1-20(2)16(22)9-13-7-8-14(15(10-21)24-13)19-17(23)11-3-5-12(18)6-4-11/h3-6,13-15,21H,7-10H2,1-2H3,(H,19,23)/t13-,14+,15-/m0/s1	CN(C)C(=O)C[C@@H]1CC[C@H]([C@@H](O1)CO)NC(=O)C2=CC=C(C=C2)F	C17H23FN2O4				lincs	LSM-29413;	;formula	C17H23FN2O4
chebi:72508				sphingomyelin 30:4		640.457994	sphingomyelin(30:4)	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	SM 30:4	SM(30:4)	C35H65N2O6P		chebi:64583		formula	C35H65N2O6P
chebi:104952				4-methyl-3-nitrobenzoic acid [[1-amino-2-(2-methoxyphenyl)ethylidene]amino] ester		C17H17N3O5	InChI=1S/C17H17N3O5/c1-11-7-8-13(9-14(11)20(22)23)17(21)25-19-16(18)10-12-5-3-4-6-15(12)24-2/h3-9H,10H2,1-2H3,(H2,18,19)	CC1=C(C=C(C=C1)C(=O)ON=C(CC2=CC=CC=C2OC)N)[N+](=O)[O-]	XKNMHYBWPOWHGN-UHFFFAOYSA-N	343.335		chebi:25553		lincs	LSM-16315;	;formula	C17H17N3O5
chebi:82115				Demephion-S		216.25900	InChI=1S/C5H13O3PS2/c1-7-9(6,8-2)11-5-4-10-3/h4-5H2,1-3H3	COP(=O)(OC)SCCSC	PSTWJANBJOHFQJ-UHFFFAOYSA-N	C5H13O3PS2				cas	2587-90-8;	;kegg	C18976;	;formula	C5H13O3PS2
chebi:39060				N-(2-acetamido)-2-aminoethanesulfonic acid		DBXNUXBLKRLWFA-UHFFFAOYSA-N	2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid	182.19928	C4H10N2O4S	N-(carbamoylmethyl)taurine	N-(2-acetamido)-2-aminoethanesulfonic acid	InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)	NC(=O)CNCCS(O)(=O)=O		chebi:37793	chebi:39061		cas	7365-82-4;	;beilstein	2253770;	;formula	C4H10N2O4S
chebi:97659				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(propan-2-ylcarbamoylamino)ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide		InChI=1S/C20H38N4O4/c1-15(2)22-20(27)21-10-8-16-6-7-17(18(14-25)28-16)23-19(26)9-13-24-11-4-3-5-12-24/h15-18,25H,3-14H2,1-2H3,(H,23,26)(H2,21,22,27)/t16-,17-,18+/m1/s1	398.541	JVYCUASVIANWPE-KURKYZTESA-N	C20H38N4O4	CC(C)NC(=O)NCC[C@H]1CC[C@H]([C@@H](O1)CO)NC(=O)CCN2CCCCC2				lincs	LSM-9038;	;formula	C20H38N4O4
chebi:113238				2-[[4-(trifluoromethyl)anilino]methylidene]-7,7a-dihydro-6H-pyrrolo[2,1-b]thiazole-3,5-dione		C14H11F3N2O2S	InChI=1S/C14H11F3N2O2S/c15-14(16,17)8-1-3-9(4-2-8)18-7-10-13(21)19-11(20)5-6-12(19)22-10/h1-4,7,12,18H,5-6H2	VRONHBPHCJBRMR-UHFFFAOYSA-N	328.311	C1CC(=O)N2C1SC(=CNC3=CC=C(C=C3)C(F)(F)F)C2=O				lincs	LSM-24649;	;formula	C14H11F3N2O2S
chebi:119790				N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-morpholinylsulfonyl)benzamide		COC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC(=CC=C3)S(=O)(=O)N4CCOCC4	InChI=1S/C19H19N3O5S2/c1-26-14-5-6-16-17(12-14)28-19(20-16)21-18(23)13-3-2-4-15(11-13)29(24,25)22-7-9-27-10-8-22/h2-6,11-12H,7-10H2,1H3,(H,20,21,23)	433.504	C19H19N3O5S2	GRPFFRUWJFDTTI-UHFFFAOYSA-N		chebi:35358		lincs	LSM-31234;	;formula	C19H19N3O5S2
chebi:78705				(6Z,9Z)-octadecadienoate		(6Z,9Z)-octadeca-6,9-dienoate	ZMKDEQUXYDZSNN-UTJQPWESSA-M	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,12-13H,2-8,11,14-17H2,1H3,(H,19,20)/p-1/b10-9-,13-12-	6,9-linoleate	C18H31O2	279.43810	CCCCCCCC\\C=C/C\\C=C/CCCCC([O-])=O	octadeca-6,9-dienoate	(6Z,9Z)-octadecadienoate		chebi:25626		pmid	24184513;	;formula	C18H31O2;	;metacyc	CPD-8478
chebi:52307				OG-514 dye		OG 514	InChI=1S/C22H9F5O7S/c23-8-1-6-12(3-10(8)28)34-13-4-11(29)9(24)2-7(13)15(6)16-17(22(32)33)18(25)20(27)21(19(16)26)35-5-14(30)31/h1-4,28H,5H2,(H,30,31)(H,32,33)	4-[(carboxymethyl)sulfanyl]-2-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)-3,5,6-trifluorobenzoic acid	Oregon Green 514	OC(=O)CSc1c(F)c(F)c(C(O)=O)c(c1F)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12	AWZJFZMWSUBJAJ-UHFFFAOYSA-N	512.36000	C22H9F5O7S				beilstein	7674699;	;formula	C22H9F5O7S
chebi:47266		chebi:31673	chebi:29134		hydrogen bromide		BrH	bromure d'hydrogene	Br[H]	CPELXLSAUQHCOX-UHFFFAOYSA-N	HBr	bromidohydrogen	Hydrobromic acid	InChI=1S/BrH/h1H	[HBr]	Bromwasserstoff	hydrogen bromide	Hydrogenbromid	80.91194	bromane		chebi:18140		cas	10035-10-6;	;kegg	C13645;	;gmelin	620;	;formula	BrH	HBr	80.91194
chebi:133172				2-hydroxydecanoic acid		2-hydroxy capric acid	alpha-Hydroxydecanoic acid	2-hydroxydecanoic acid	188.264	alpha-hydroxycapric acid	2-hydroxy-decanoic acid	InChI=1S/C10H20O3/c1-2-3-4-5-6-7-8-9(11)10(12)13/h9,11H,2-8H2,1H3,(H,12,13)	GHPVDCPCKSNJDR-UHFFFAOYSA-N	C10H20O3	C(CCCCCC)CC(C(=O)O)O	2-hydroxycapric acid		chebi:10283	chebi:59554		cas	5393-81-7;	;reaxys	1723408;	;formula	C10H20O3;	;lipid_maps_instance	LMFA01050029
chebi:121676				4-(4-chloro-2-methylphenoxy)-N-[3-(methylthio)phenyl]butanamide		QYUAQMKYPOOVBA-UHFFFAOYSA-N	CC1=C(C=CC(=C1)Cl)OCCCC(=O)NC2=CC(=CC=C2)SC	InChI=1S/C18H20ClNO2S/c1-13-11-14(19)8-9-17(13)22-10-4-7-18(21)20-15-5-3-6-16(12-15)23-2/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3,(H,20,21)	C18H20ClNO2S	349.877		chebi:13248		lincs	LSM-33119;	;formula	C18H20ClNO2S
chebi:60076				6-O-sinapoyl-D-glucono-1,5-lactone		384.33470	[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxotetrahydro-2H-pyran-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate	InChI=1S/C17H20O10/c1-24-9-5-8(6-10(25-2)13(9)19)3-4-12(18)26-7-11-14(20)15(21)16(22)17(23)27-11/h3-6,11,14-16,19-22H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-/m1/s1	COc1cc(cc(OC)c1O)\\C=C\\C(=O)OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O	6-O-sinapoylgluconolactone	PYUYAAQFJLICNF-MXWIPWLSSA-N	6-O-sinapoyl-D-glucono-1,5-lactone	C17H20O10		chebi:24267		formula	C17H20O10
chebi:27746		chebi:10592	chebi:25102		m(7)G(5')pppAn		m7G(5')pppAn		chebi:37045		kegg	C01973;	;formula	
chebi:109046				1-[[2-(3-methylanilino)-1-oxoethyl]amino]-3-phenylthiourea		314.407	CC1=CC(=CC=C1)NCC(=O)NNC(=S)NC2=CC=CC=C2	C16H18N4OS	GPHVZLQVSOUYKD-UHFFFAOYSA-N	InChI=1S/C16H18N4OS/c1-12-6-5-9-14(10-12)17-11-15(21)19-20-16(22)18-13-7-3-2-4-8-13/h2-10,17H,11H2,1H3,(H,19,21)(H2,18,20,22)				lincs	LSM-20444;	;formula	C16H18N4OS
chebi:64788				3,4-dihydro-4-hydroxyphenylpyruvate		H2HPP	dihydro-4-hydroxyphenylpyruvate	3-(4-hydroxycyclohexa-1,5-dien-1-yl)-2-oxopropanoate	3-(4-hydroxycyclohexa-1,5-dienyl)-2-oxopropanoate	InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-3,7,10H,4-5H2,(H,12,13)/p-1	C9H9O4	HDHFXEPVMQZSFA-UHFFFAOYSA-M	OC1CC=C(CC(=O)C([O-])=O)C=C1	181.16540		chebi:35179		metacyc	CPD8J2-4;	;formula	C9H9O4
chebi:98382				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]benzenesulfonamide		488.555	C24H28N2O7S	C1COCCN1C(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5	InChI=1S/C24H28N2O7S/c27-15-22-24-20(13-17(32-22)14-23(28)26-8-10-31-11-9-26)19-12-16(6-7-21(19)33-24)25-34(29,30)18-4-2-1-3-5-18/h1-7,12,17,20,22,24-25,27H,8-11,13-15H2/t17-,20+,22-,24-/m0/s1	CJNJMLGGDUQPOS-ZDUIBRFZSA-N		chebi:35358		lincs	LSM-9761;	;formula	C24H28N2O7S
chebi:18288		chebi:382	chebi:18740	chebi:11471		(S)-2-hydroxypropyl-CoM		(S)-2-hydroxypropyl-CoM	C5H12O4S2	InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m0/s1	2-(S)-hydroxypropyl-CoM	QWNJCCLFGYAGRK-YFKPBYRVSA-N	(S)-2-Hydroxypropyl-CoM	C[C@H](O)CSCCS(O)(=O)=O	200.27838	2-(S)-Hydroxypropyl-CoM	2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid		chebi:24744		um-bbd_compid	c0785;	;kegg	C11498;	;formula	C5H12O4S2
chebi:124070				1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		554.722	KAHNNCGHTWSOBA-UITIVDIESA-N	C31H46N4O5	InChI=1S/C31H46N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,36H,10-12,17,19-21H2,1-6H3,(H,32,38)/t22-,23-,24-,29-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3		chebi:24995		lincs	LSM-35512;	;formula	C31H46N4O5
chebi:8049				Phenacemide		NC(=O)NC(=O)Cc1ccccc1	Phenacemide	178.188	InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)	C9H10N2O2	XPFRXWCVYUEORT-UHFFFAOYSA-N		chebi:22160		cas	63-98-9;	;lincs	LSM-19006;	;kegg	C07428	D00504;	;formula	C9H10N2O2
chebi:96848				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid (phenylmethyl) ester		473.566	C24H35N5O5	InChI=1S/C24H35N5O5/c1-18-12-29(19(2)15-30)23(31)10-7-11-28-13-21(25-26-28)17-33-22(18)14-27(3)24(32)34-16-20-8-5-4-6-9-20/h4-6,8-9,13,18-19,22,30H,7,10-12,14-17H2,1-3H3/t18-,19-,22-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OCC3=CC=CC=C3)N=N2)[C@H](C)CO	STPKXVJXGDPGFM-WOIUINJBSA-N		chebi:24995		lincs	LSM-8227;	;formula	C24H35N5O5
chebi:67654				Isoadenolin C		C21H30O7	InChI=1S/C21H30O7/c1-18(2)7-6-12(22)19-11-5-4-9-10(8-26-3)14(23)20(11)16(9)27-17(19)28-21(20,25)15(24)13(18)19/h9-13,15-17,22,24-25H,4-8H2,1-3H3/t9-,10-,11+,12+,13-,15+,16+,17?,19+,20+,21+/m1/s1	394.45870	YJQFQYKJRHXIQA-QCTFDJAGSA-N	[H][C@]12CC[C@@]3([H])[C@]45[C@@H](O)CCC(C)(C)[C@@]4([H])[C@H](O)[C@]4(O)OC5O[C@@H]1[C@@]34C(=O)[C@@H]2COC	16(S)-1alpha,6beta,7beta-trihydroxy-17-methoxy-7alpha,20:14alpha,20-diepoxy-ent-kaur-15-one				pmid	21534539;	;formula	C21H30O7
chebi:52388				zymosterol intermediate 1a		414.66360	[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2CO	ORZKEIGPXNMCHC-BZBPNLPVSA-N	4alpha-hydroxymethyl-5alpha-cholesta-8,24-dien-3beta-ol	InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,19,21-24,26,29-30H,6,8-17H2,1-5H3/t19-,21?,22-,23+,24+,26+,27-,28+/m1/s1	C28H46O2	4-(hydroxymethyl)-5alpha-cholesta-8,24-dien-3beta-ol		chebi:15734		formula	C28H46O2
chebi:52083				pyranine		Solvent Green 7	InChI=1S/C16H10O10S3.3Na/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3	Japan Green 204	8-Hydroxypyrene-1,3,6-trisulfonic acid sodium salt	8-Hydroxy-1,3,6-pyrenetrisulfonic acid trisodium salt	11389 Green	524.38500	KXXXUIKPSVVSAW-UHFFFAOYSA-K	Trisodium 1-hydroxy-3,6,8-pyrenetrisulfonate	C16H7Na3O10S3	trisodium 8-hydroxypyrene-1,3,6-trisulfonate	[Na+].[Na+].[Na+].Oc1cc(c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O				cas	6358-69-6;	;beilstein	4107272;	;formula	C16H7Na3O10S3
chebi:7983		chebi:102327		pentobarbital		5-ethyl-5-(1-methylbutyl)barbituric acid	Nembutal	Pentobarbital	5-ethyl-5-(sec-pentyl)barbituric acid	5-ethyl-5-(pentan-2-yl)pyrimidine-2,4,6(1H,3H,5H)-trione	C11H18N2O3	5-Ethyl-5-(1-methyl-butyl)-pyrimidine-2,4,6-trione	5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione	Pentobarbitone	InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)	226.27230	WEXRUCMBJFQVBZ-UHFFFAOYSA-N	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O				wikipedia	Pentobarbital;	;beilstein	87067;	;lincs	LSM-1566;	;kegg	D00499	C07422;	;hmdb	HMDB14457;	;gmelin	281792;	;formula	C11H18N2O3;	;cas	76-74-4;	;drugbank	DB00312;	;pmid	23246494	19879734	23345614	23526799	16720246	3654008	9412440	2215478	6864729	9599235	15857133	23663566	15801854	7154009	1977910	2579237	3599019	15324906	9016329;	;reaxys	87067
chebi:69840				Saniculamoid A, rel-		C15H24O2	XVCBCGVWVYCAMM-PMXAPFLYSA-N	InChI=1S/C15H24O2/c1-9(2)11-6-7-15(3)12-5-4-10(8-16)14(17-12)13(11)15/h8-14H,4-7H2,1-3H3/t10-,11-,12-,13+,14+,15-/m1/s1	[H][C@@]12[C@H](CC[C@]1(C)[C@H]1CC[C@H](C=O)[C@@H]2O1)C(C)C	236.34990				pmid	21561060;	;formula	C15H24O2
chebi:141644				trisodium phosphonoformate		foscarneto sodico	foscarnet sodique	191.95080	InChI=1S/CH3O5P.3Na/c2-1(3)7(4,5)6;;;/h(H,2,3)(H2,4,5,6);;;/q;3*+1/p-3	foscarnet sodium	trisodium phosphonoformate (anhydrous)	CNa3O5P	trisodium carboxyphosphate (anhydrous)	trisodium carboxyphosphate	[Na+].[Na+].[Na+].[O-]C(=O)P([O-])([O-])=O	trisodium dioxidophosphinecarboxylate oxide	FOSCARNET SODIUM	DFHAXXVZCFXGOQ-UHFFFAOYSA-K	trisodium phosphonoformate	foscarnetum natricum				cas	63585-09-1;	;drugbank	DB00529;	;kegg	D00579;	;formula	CNa3O5P
chebi:98990				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-1-propyl-N-(2-thiazolyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C25H28N4O4S/c1-3-11-28-21-17(18(14-30)22(28)23(31)27-25-26-10-12-34-25)13-29-19(21)9-8-16(24(29)32)15-6-4-5-7-20(15)33-2/h4-10,12,17-18,21-22,30H,3,11,13-14H2,1-2H3,(H,26,27,31)/t17-,18-,21+,22-/m0/s1	480.581	CCCN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=CC=C4OC)[C@@H]([C@H]1C(=O)NC5=NC=CS5)CO	FBORFXHKEDCJEC-HXHBTQRASA-N	C25H28N4O4S				lincs	LSM-10369;	;formula	C25H28N4O4S
chebi:31975				Pentetreotide		Pentetreotide	SDZ 215-811	1,2-Dithia-5,8,11,14,17-pentaazacycloeicosane	C63H87N13O19S2				cas	138661-02-6;	;kegg	D01859;	;formula	C63H87N13O19S2
chebi:97134				2-[(1S,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		C24H35N3O5	445.553	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NC4CCCCC4	InChI=1S/C24H35N3O5/c1-27(2)13-23(30)26-16-8-9-20-18(10-16)19-11-17(31-21(14-28)24(19)32-20)12-22(29)25-15-6-4-3-5-7-15/h8-10,15,17,19,21,24,28H,3-7,11-14H2,1-2H3,(H,25,29)(H,26,30)/t17-,19-,21-,24+/m0/s1	KRQAAGOFZVBHDO-JBIZMDSKSA-N		chebi:22475		lincs	LSM-8513;	;formula	C24H35N3O5
chebi:115242				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C23H32N4O4S/c1-15-11-27(13-22-24-8-9-32-22)16(2)14-31-20-7-6-18(25-17(3)28)10-19(20)23(29)26(4)12-21(15)30-5/h6-10,15-16,21H,11-14H2,1-5H3,(H,25,28)/t15-,16-,21+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=NC=CS3	460.592	DJUMVAZPGRPTOB-CKJXQJPGSA-N	C23H32N4O4S		chebi:24995		lincs	LSM-26699;	;formula	C23H32N4O4S
chebi:15926		chebi:14198	chebi:4692	chebi:14694	chebi:23882	chebi:25678		dolichyl diphosphooligosaccharide		C36H63N2O17P2R(C5H8)n	Dolichyl diphosphooligosaccharide	Oligosaccharide-PP-Dol	dolichyl diphosphooligosaccharides	Oligosaccharide-diphosphodolichol		chebi:26186		kegg	C04213;	;formula	C36H63N2O17P2R(C5H8)n
chebi:98092				1-cyclohexyl-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		550.733	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4	InChI=1S/C32H46N4O4/c1-23-20-36(18-17-25-11-7-5-8-12-25)24(2)22-40-29-16-15-27(34-32(38)33-26-13-9-6-10-14-26)19-28(29)31(37)35(3)21-30(23)39-4/h5,7-8,11-12,15-16,19,23-24,26,30H,6,9-10,13-14,17-18,20-22H2,1-4H3,(H2,33,34,38)/t23-,24-,30+/m1/s1	ONZMGLOOFFOJCP-ZLRJYYBNSA-N	C32H46N4O4		chebi:24995		lincs	LSM-9471;	;formula	C32H46N4O4
chebi:120859				6-[4-methyl-6-(4-nitrophenyl)-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]hexanoic acid		481.499	CC1=C(C(NC(=O)N1CCCCCC(=O)O)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)OCC3=CC=CC=C3	InChI=1S/C25H27N3O7/c1-17-22(24(31)35-16-18-8-4-2-5-9-18)23(19-11-13-20(14-12-19)28(33)34)26-25(32)27(17)15-7-3-6-10-21(29)30/h2,4-5,8-9,11-14,23H,3,6-7,10,15-16H2,1H3,(H,26,32)(H,29,30)	RQTQCYHOOHOASI-UHFFFAOYSA-N	C25H27N3O7		chebi:33308		lincs	LSM-32302;	;formula	C25H27N3O7
chebi:98251				N-[(1S,3R,4aS,9aR)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide		OPNBGVGHIKRRPP-IQKBUIRBSA-N	468.518	InChI=1S/C26H29FN2O5/c27-17-6-1-3-15(9-17)13-28-24(31)12-19-11-21-20-10-18(29-26(32)16-4-2-5-16)7-8-22(20)34-25(21)23(14-30)33-19/h1,3,6-10,16,19,21,23,25,30H,2,4-5,11-14H2,(H,28,31)(H,29,32)/t19-,21+,23+,25-/m1/s1	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC(=CC=C5)F	C26H29FN2O5				lincs	LSM-9630;	;formula	C26H29FN2O5
chebi:107798				(5S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-phenyl-4,5-dihydroimidazol-2-amine		401.350	InChI=1S/C19H17F6N3/c20-18(21,22)14-8-12(9-15(10-14)19(23,24)25)6-7-28-16(11-27-17(28)26)13-4-2-1-3-5-13/h1-5,8-10,16H,6-7,11H2,(H2,26,27)/t16-/m1/s1	C19H17F6N3	C1[C@@H](N(C(=N1)N)CCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C3=CC=CC=C3	OZEUINYTNRPMMX-MRXNPFEDSA-N				lincs	LSM-19175;	;formula	C19H17F6N3
chebi:51888				cyanoacetate ester		cyanoacetate esters	cyanoacetates	cyanoacetate		chebi:47622		
chebi:31130				5-Aminopentanal		101.147	InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2	C5H11NO	NCCCCC=O	5-Aminopentanal	SZBGXBOFCGNPEU-UHFFFAOYSA-N		chebi:17478		kegg	C12455;	;formula	C5H11NO
chebi:119871				N-(7-methyl-2-thiazolo[4,5-g][1,3]benzothiazolyl)propanamide		277.368	C12H11N3OS2	RCLVMXFRPRHIAC-UHFFFAOYSA-N	InChI=1S/C12H11N3OS2/c1-3-9(16)15-12-14-8-5-4-7-10(11(8)18-12)17-6(2)13-7/h4-5H,3H2,1-2H3,(H,14,15,16)	CCC(=O)NC1=NC2=C(S1)C3=C(C=C2)N=C(S3)C				lincs	LSM-31315;	;formula	C12H11N3OS2
chebi:43697				4-amino-1-[2,5-anhydro-4-(hydroxymethyl)-alpha-L-lyxofuranosyl]-5-methylcytosine		NELYIRACPIJATH-SZVQBCOZSA-N	269.25390	4-amino-1-[2,5-anhydro-4-(hydroxymethyl)-alpha-L-lyxofuranosyl]-5-methylpyrimidin-2(1H)-one	InChI=1S/C11H15N3O5/c1-5-2-14(10(17)13-8(5)12)9-6-7(16)11(3-15,19-9)4-18-6/h2,6-7,9,15-16H,3-4H2,1H3,(H2,12,13,17)/t6-,7+,9-,11+/m1/s1	1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylcytosine	[H][C@]12OC[C@](CO)(O[C@H]1n1cc(C)c(N)nc1=O)[C@H]2O	C11H15N3O5		chebi:26440		reaxys	15844086;	;formula	C11H15N3O5
chebi:106903				4-(dimethylamino)-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	YHPMBPSGDQLXHP-LUYUGSQRSA-N	610.828	InChI=1S/C35H54N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h7-9,14-15,17-18,21,26-28,33,40H,10-13,16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27-,28+,33-/m1/s1	C35H54N4O5		chebi:24995		lincs	LSM-18257;	;formula	C35H54N4O5
chebi:102662				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=N4	ICZJHRYDJKYLQD-RHGYRFJNSA-N	InChI=1S/C27H34N4O5/c1-17-14-31(27(34)22-7-5-6-12-28-22)18(2)16-36-23-13-20(29-25(32)19-8-9-19)10-11-21(23)26(33)30(3)15-24(17)35-4/h5-7,10-13,17-19,24H,8-9,14-16H2,1-4H3,(H,29,32)/t17-,18+,24-/m0/s1	C27H34N4O5	494.584		chebi:24995		lincs	LSM-14009;	;formula	C27H34N4O5
chebi:86121				1-hexadecanoyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine		(2R)-3-(hexadecanoyloxy)-2-{[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	GPCho(16:0/20:3w6)	GPCho(16:0/20:3)	Phosphatidylcholine(16:0/20:3n6)	PC(16:0/20:3n6)	SRIGHEHXEGELQJ-YYQUKWHJSA-N	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\\C=C/C\\C=C/C\\C=C/CCCCC	C44H82NO8P	GPCho(16:0/20:3n6)	PC(16:0/20:3(8Z,11Z,14Z))	1-Palmitoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphocholine	784.09750	InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,42H,6-13,15,17-19,22,24,26-41H2,1-5H3/b16-14-,21-20-,25-23-/t42-/m1/s1	PC(16:0/20:3w6)	Phosphatidylcholine(16:0/20:3w6)	PC(16:0/20:3)		chebi:133631		hmdb	HMDB07981;	;formula	C44H82NO8P;	;lipid_maps_instance	LMGP01010627
chebi:93452				8-azido-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid ethyl ester		CFSOJZTUTOQNIA-UHFFFAOYSA-N	CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)N=[N+]=[N-])C	InChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3	C15H14N6O3	326.311				lincs	LSM-3861;	;formula	C15H14N6O3
chebi:132097				methoxyacetate		C3H5O3	C(=O)([O-])COC	RMIODHQZRUFFFF-UHFFFAOYSA-M	89.070	methoxyacetate	InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1		chebi:35757		reaxys	3536277;	;formula	C3H5O3;	;metacyc	CPD-12993
chebi:46142				2-(\{3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl\}methyl)benzoic acid		(S)-1-(2-AMINO-2-CARBOXYETHYL)-3-(2-CARBOXYBENZYL)PYRIMIDINE-2,4-DIONE	C15H15N3O6	2-({3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)benzoic acid	333.29622		chebi:83822		pdbechem	UBC;	;formula	C15H15N3O6
chebi:101034				2-[(3S,6aS,8S,10aS)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(4-morpholinyl)propyl]acetamide		InChI=1S/C25H37N3O6/c29-20-16-28(25(31)19-5-2-1-3-6-19)22-8-7-21(34-23(22)18-33-17-20)15-24(30)26-9-4-10-27-11-13-32-14-12-27/h1-3,5-6,20-23,29H,4,7-18H2,(H,26,30)/t20-,21-,22-,23+/m0/s1	475.579	C25H37N3O6	AMMWEOQELITDAS-CWBXHPNXSA-N	C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=CC=C3)O)O[C@@H]1CC(=O)NCCCN4CCOCC4		chebi:22702		lincs	LSM-12407;	;formula	C25H37N3O6
chebi:106335				N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide		CCC(=O)N(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC3=CC=CC=C3)[C@H](C)CO)C	C26H32N2O5S	484.610	RTCSRSPLRRSOHD-ROKPMTFOSA-N	InChI=1S/C26H32N2O5S/c1-5-26(30)27(4)17-24-19(2)16-28(20(3)18-29)34(31,32)25-14-13-22(15-23(25)33-24)12-11-21-9-7-6-8-10-21/h6-10,13-15,19-20,24,29H,5,16-18H2,1-4H3/t19-,20+,24-/m0/s1		chebi:35618		lincs	LSM-17695;	;formula	C26H32N2O5S
chebi:102100				(2S,3S,3aR,9bR)-N-(cyclopropylmethyl)-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-(4-oxanylmethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C28H34FN3O4/c29-20-3-1-2-19(12-20)21-6-7-24-25-22(15-31(24)28(21)35)23(16-33)26(27(34)30-13-17-4-5-17)32(25)14-18-8-10-36-11-9-18/h1-3,6-7,12,17-18,22-23,25-26,33H,4-5,8-11,13-16H2,(H,30,34)/t22-,23-,25+,26-/m0/s1	QQHZYPMPDOLVNZ-LJCOXQHRSA-N	C1CC1CNC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CC(=CC=C5)F)[C@@H]3N2CC6CCOCC6)CO	495.587	C28H34FN3O4				lincs	LSM-13460;	;formula	C28H34FN3O4
chebi:110951				N-[[(3S,9S,10R)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h13-18,20,24-27,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26+,32-/m1/s1	C35H50N4O6	OQPYQZIBKYAWRE-UOJGMACNSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	622.796		chebi:24995		lincs	LSM-22395;	;formula	C35H50N4O6
chebi:67837				ent-4beta,10alpha-dihydroxyaromadendrane		C15H26O2	DWNPMJOWAWGIMM-KPRRGPHJSA-N	InChI=1S/C15H26O2/c1-13(2)9-5-7-14(3,16)10-6-8-15(4,17)12(10)11(9)13/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11-,12-,14-,15+/m0/s1	(1aS,4S,4aS,7R,7aR,7bS)-1,1,4,7-Tetramethyldecahydro-1H-cyclopropa[e]azulene-4,7-diol	[H][C@]12CC[C@@](C)(O)[C@]1([H])[C@]1([H])[C@]([H])(CC[C@]2(C)O)C1(C)C	238.36570				pmid	21384863;	;formula	C15H26O2
chebi:59033				metamizole sodium		Methampyrone	Sodium noramidopyrine methanesulfonate	metamizolum natricum	[Na+].CN(CS([O-])(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O	333.33900	aminopyrine sodium sulfonate	metamizole sodium	Sodium (antipyrinylmethylamino)methanesulfonate	Algocalmin	DJGAAPFSPWAYTJ-UHFFFAOYSA-M	dipyrone [anhydrous]	Analgin (sodium salt)	Novalgin	Noraminophenazone methanesulfonate sodium salt	C13H16N3NaO4S	Dipyrone	Sulpyrine	Noraminophenazone sodium mesylate	Analgin	Mexican aspirin	Methylmelubrin	Sodium methylaminoantipyrine methanesulfonate	Neomelurbrin	Vetalgin	meamizol sodico	InChI=1S/C13H17N3O4S.Na/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;/h4-8H,9H2,1-3H3,(H,18,19,20);/q;+1/p-1	metamizole sodique	sodium [(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfonate				wikipedia	Metamizole;	;kegg	D08190;	;formula	C13H16N3NaO4S;	;cas	68-89-3;	;drugbank	DB04817;	;pmid	21446784	3425858	16752674	15851637	15595715	3044874	25776531	15137974	15012736	17435797	25789542;	;reaxys	3643594
chebi:83846				(S)-pefurazoate		WBTYBAGIHOISOQ-INIZCTEOSA-N	InChI=1S/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3/t16-/m0/s1	pent-4-en-1-yl (2S)-2-[(2-furylmethyl)(1H-imidazol-1-ylcarbonyl)amino]butanoate	345.39290	CC[C@H](N(Cc1ccco1)C(=O)n1ccnc1)C(=O)OCCCC=C	C18H23N3O4		chebi:83845		formula	C18H23N3O4
chebi:123565				2-[(2S,5R,6R)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		455.504	C24H29N3O6	InChI=1S/C24H29N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-7,10-11,15,18-19,22,28H,8-9,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18+,19-,22+/m1/s1	IDXOYAHYVHCYJQ-LRYKZCBQSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4				lincs	LSM-35007;	;formula	C24H29N3O6
chebi:119096				2-[(2R,3R,6S)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide		PFEWRFQNGBURGF-ZLNRFVROSA-N	InChI=1S/C26H28N4O5/c1-16-25(17(2)35-30-16)29-26(33)28-22-13-12-21(34-23(22)15-31)14-24(32)27-20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-13,21-23,31H,14-15H2,1-2H3,(H,27,32)(H2,28,29,33)/t21-,22-,23+/m1/s1	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	476.525	C26H28N4O5				lincs	LSM-30545;	;formula	C26H28N4O5
chebi:113527				4-chloro-N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C22H32ClN5O5S/c1-16-12-27(17(2)14-29)22(30)5-4-10-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,11,16-17,21,29H,4-5,10,12-15H2,1-3H3/t16-,17+,21-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO	XRXVGTRBMNTJPS-LLGFUMIMSA-N	514.040	C22H32ClN5O5S		chebi:24995		lincs	LSM-24934;	;formula	C22H32ClN5O5S
chebi:93386				2-[[(4-fluorophenyl)-oxomethyl]amino]benzoic acid methyl ester		C15H12FNO3	273.260	KIAPWMKFHIKQOZ-UHFFFAOYSA-N	InChI=1S/C15H12FNO3/c1-20-15(19)12-4-2-3-5-13(12)17-14(18)10-6-8-11(16)9-7-10/h2-9H,1H3,(H,17,18)	COC(=O)C1=CC=CC=C1NC(=O)C2=CC=C(C=C2)F		chebi:22702		lincs	LSM-3769;	;formula	C15H12FNO3
chebi:38875				(S)-desflurane		DPYMFVXJLLWWEU-PVQJCKRUSA-N	InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m1/s1	168.03780	(2S)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane	C3H2F6O	FC(F)O[C@@H](F)C(F)(F)F	difluoromethyl (1S)-1,2,2,2-tetrafluoroethyl ether		chebi:4445		beilstein	6367675;	;formula	C3H2F6O
chebi:94575				6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione		OEBPANQZQGQPHF-UHFFFAOYSA-N	405.449	InChI=1S/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,20,25H,3-4,9-13H2,1-2H3	C19H27N5O5	CN1C(=CC(=O)N(C1=O)C)NCCN(CCCC2=CC=C(C=C2)[N+](=O)[O-])CCO				lincs	LSM-5458;	;formula	C19H27N5O5
chebi:41320				1,3-diphenylurea		1,3-diphenylcarbamide	N-phenyl-N'-phenylurea	O=C(Nc1ccccc1)Nc1ccccc1	1,3-DIPHENYLUREA	carbanilide	N,N'-diphenylurea	s-diphenylurea	sym-diphenylurea	1,3-diphenylurea	GWEHVDNNLFDJLR-UHFFFAOYSA-N	InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)	212.24726	C13H12N2O	diphenylcarbamide	diphenylurea				beilstein	782650;	;pdbechem	BSU;	;hmdb	HMDB32066;	;formula	C13H12N2O;	;gmelin	143821;	;patent	US2010273876;	;cas	102-07-8;	;drugbank	DB07496;	;reaxys	782650;	;pmid	20727675	7498450
chebi:79496				3-Deoxyestrone		C[C@]12CC[C@H]3[C@@H](CCc4ccccc34)[C@@H]1CCC2=O	InChI=1S/C18H22O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+,18+/m1/s1	Estra-1,3,5(10)-trien-17-one	Adopron	C18H22O	LGHBWDKMGOIZKH-CBZIJGRNSA-N	254.36670				cas	53-45-2;	;kegg	C14972;	;formula	C18H22O
chebi:127787				1-[[(2S,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		484.589	C26H36N4O5	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO	InChI=1S/C26H36N4O5/c1-17-14-30(18(2)16-31)25(32)22-13-20(28(3)4)9-12-23(22)35-24(17)15-29(5)26(33)27-19-7-10-21(34-6)11-8-19/h7-13,17-18,24,31H,14-16H2,1-6H3,(H,27,33)/t17-,18-,24-/m1/s1	WPUIFJYVSOAUNQ-QZTZHPFYSA-N				lincs	LSM-39343;	;formula	C26H36N4O5
chebi:65913				FR207944		[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](C[C@]2(C)C3=C(CC[C@@]2([H])C1(C)C)[C@@]1(C)CC[C@](C)([C@H](C)C(C)C)[C@@H](C(O)=O)[C@]1(C)CC3)OC(C)=O	InChI=1S/C38H62O10/c1-19(2)20(3)35(7)15-16-37(9)23-11-12-26-34(5,6)31(48-33-29(43)28(42)27(41)25(18-39)47-33)24(46-21(4)40)17-36(26,8)22(23)13-14-38(37,10)30(35)32(44)45/h19-20,24-31,33,39,41-43H,11-18H2,1-10H3,(H,44,45)/t20-,24-,25-,26+,27-,28+,29-,30-,31+,33+,35-,36-,37-,38+/m1/s1	VAULMUOCCMYLIA-SQBLQFOUSA-N	(1R,2R,4aS,6aR,8R,9R,10aS,12aS)-9-(acetyloxy)-8-(beta-D-glucopyranosyloxy)-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methylbutan-2-yl]-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydrochrysene-1-carboxylic acid	678.89290	C38H62O10		chebi:47622	chebi:25384		pmid	15914927	15784979;	;formula	C38H62O10
chebi:112524				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylmethanesulfonamide		C17H31N5O5S	InChI=1S/C17H31N5O5S/c1-13-8-22(14(2)11-23)17(24)6-5-7-21-9-15(18-19-21)12-27-16(13)10-20(3)28(4,25)26/h9,13-14,16,23H,5-8,10-12H2,1-4H3/t13-,14+,16+/m1/s1	PUHFBKBPROGAIN-YCPHGPKFSA-N	417.525	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-23934;	;formula	C17H31N5O5S
chebi:326				(R)-3-Hydroxyhexanoyl-[acp]		D-3-Hydroxyhexanoyl-[acyl-carrier protein]	(R)-3-Hydroxyhexanoyl-[acyl-carrier protein]	CCC[C@@H](O)CC(=O)S[*]	D-3-Hydroxyhexanoyl-[acp]	(R)-3-Hydroxyhexanoyl-[acp]	C6H11O2SR		chebi:84648		kegg	C05747;	;formula	C6H11O2SR
chebi:122493				N-cyclohexyl-2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[(4-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		417.499	C22H31N3O5	KHPOILJWMXIQKX-ZCNNSNEGSA-N	InChI=1S/C22H31N3O5/c1-29-17-9-7-16(8-10-17)24-22(28)25-19-12-11-18(30-20(19)14-26)13-21(27)23-15-5-3-2-4-6-15/h7-12,15,18-20,26H,2-6,13-14H2,1H3,(H,23,27)(H2,24,25,28)/t18-,19+,20-/m0/s1	COC1=CC=C(C=C1)NC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NC3CCCCC3				lincs	LSM-33936;	;formula	C22H31N3O5
chebi:125402				17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol		BFPYWIDHMRZLRN-UHFFFAOYSA-N	C20H24O2	InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3	296.404	CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O				lincs	LSM-36887;	;formula	C20H24O2
chebi:15406		chebi:10770	chebi:134	chebi:18498		(-)-trans-isopiperitenol		(-)-trans-isopiperitenol	152.23344	3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-ol	(1S,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-ol	(1S,6R)-isopiperitenol	(1S,6R)-p-mentha-1,8-dien-3-ol	C10H16O	OLAKPNFIICOONC-ZJUUUORDSA-N	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9-11H,1,4-5H2,2-3H3/t9-,10+/m1/s1	CC(=C)[C@H]1CCC(C)=C[C@@H]1O	(-)-trans-Isopiperitenol		chebi:24911		um-bbd_compid	c0670;	;kegg	C01123;	;formula	C10H16O;	;lipid_maps_instance	LMPR0102090006;	;beilstein	2554977;	;knapsack	C00000815
chebi:131029				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		569.695	NHCHRXXZNQAEEO-LWPQGVMLSA-N	InChI=1S/C33H39N5O4/c1-22-17-38(23(2)21-39)33(41)28-16-26(35-32(40)15-25-19-37(4)29-8-6-5-7-27(25)29)9-10-30(28)42-31(22)20-36(3)18-24-11-13-34-14-12-24/h5-14,16,19,22-23,31,39H,15,17-18,20-21H2,1-4H3,(H,35,40)/t22-,23+,31-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)CC5=CC=NC=C5)[C@H](C)CO	C33H39N5O4				lincs	LSM-42577;	;formula	C33H39N5O4
chebi:98600				N-[(5R,6R,9R)-8-benzoyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4	537.648	ZEGIYGLHXRHVDM-GNMOFYLKSA-N	C30H39N3O6	InChI=1S/C30H39N3O6/c1-20-17-33(29(35)23-8-6-5-7-9-23)21(2)19-39-26-16-24(31-28(34)22-12-14-38-15-13-22)10-11-25(26)30(36)32(3)18-27(20)37-4/h5-11,16,20-22,27H,12-15,17-19H2,1-4H3,(H,31,34)/t20-,21-,27+/m1/s1		chebi:24995		lincs	LSM-9979;	;formula	C30H39N3O6
chebi:92092				1-[3-[4-[(1-methyl-5-tetrazolyl)thio]-5-thieno[2,3-d]pyrimidinyl]phenyl]ethanone		InChI=1S/C16H12N6OS2/c1-9(23)10-4-3-5-11(6-10)12-7-24-14-13(12)15(18-8-17-14)25-16-19-20-21-22(16)2/h3-8H,1-2H3	C16H12N6OS2	368.439	KNVBOZXKUXBZHJ-UHFFFAOYSA-N	CC(=O)C1=CC=CC(=C1)C2=CSC3=C2C(=NC=N3)SC4=NN=NN4C		chebi:76224		lincs	LSM-2090;	;formula	C16H12N6OS2
chebi:132837				(E,E)-hepta-2,4-dienal		trans,trans-Hepta-2,4-dienal	(E,E)-2,4-heptadienal	InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5+	CC/C=C/C=C/C(=O)[H]	(2E,4E)-hepta-2,4-dienal	2,4-heptadienal	SATICYYAWWYRAM-VNKDHWASSA-N	C7H10O	(E,E)-2,4-Heptadien-1-al	110.154	(2E,4E)-2,4-heptadienal	trans,trans-2,4-Heptadienal		chebi:51921		cas	4313-03-5;	;lipid_maps_instance	LMFA06000024;	;pmid	23790924	26040727;	;formula	C7H10O;	;reaxys	1699244
chebi:93159				2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide		XTZUPNNVXIMWAR-UHFFFAOYSA-N	487.505	CCCCCCN(CCCCCC)C(=O)CC1=C(NC2=C1C=C(C=C2)Cl)C3=CC=C(C=C3)Cl	InChI=1S/C28H36Cl2N2O/c1-3-5-7-9-17-32(18-10-8-6-4-2)27(33)20-25-24-19-23(30)15-16-26(24)31-28(25)21-11-13-22(29)14-12-21/h11-16,19,31H,3-10,17-18,20H2,1-2H3	C28H36Cl2N2O				lincs	LSM-3474;	;formula	C28H36Cl2N2O
chebi:75954				vancomycin aglycone zwitterion		C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O)c(Cl)c2	C53H52Cl2N8O17	InChI=1S/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/t29-,30+,39-,40-,41+,42-,43+,44-,45-/m1/s1	1143.92900	JHIKFOISFAQTJQ-YZANBJIASA-N		chebi:60466		metacyc	CPD-15745;	;formula	C53H52Cl2N8O17;	;pmid	11470430
chebi:45240				1,2-di-O-myristoyl-sn-glycero-3-phosphocholine		677.93250	CITHEXJVPOWHKC-UUWRZZSWSA-N	1,2-Dimyristoyl-L-3-phosphatidylcholine	phosphatidylcholine(14:0/14:0)	CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	C36H72NO8P	1,2-dimyristoyl-GPC	GPC(28:0)	PC(14:0/14:0)	dimyristoylphosphatidylcholine	Dimyristoyl phosphatidylcholine	DMPC	GPC(14:0/14:0)	Dimyristoyl lecithin	1,2-di-O-tetradecanoyl-sn-glycero-3-phosphocholine	(2R)-2,3-bis(tetradecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	1,2-Dimyristoylphosphatidylcholine	1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE	1,2-dimyristoyl-sn-glycero-3-phosphocholine	phosphatidylcholine(28:0)	InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/t34-/m1/s1	1,2-ditetradecanoyl-sn-glycero-3-phosphocholine	PC(28:0)		chebi:57643	chebi:65294	chebi:87691		pdbechem	PX4;	;hmdb	HMDB07866;	;formula	C36H72NO8P;	;lipid_maps_instance	LMGP01010477;	;cas	18194-24-6;	;reaxys	3921768;	;pmid	2190620
chebi:80003				Fexaramine		C32H36N2O3	VLQTUNDJHLEFEQ-KGENOOAVSA-N	COC(=O)\\C=C\\c1cccc(c1)N(Cc1ccc(cc1)-c1ccc(cc1)N(C)C)C(=O)C1CCCCC1	InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+	496.63980				cas	574013-66-4;	;kegg	C15649;	;formula	C32H36N2O3
chebi:116231				N-[2-(4-fluoroanilino)-2-oxoethyl]-2-furancarboxamide		AQQZWSKKBHAKCI-UHFFFAOYSA-N	C1=COC(=C1)C(=O)NCC(=O)NC2=CC=C(C=C2)F	InChI=1S/C13H11FN2O3/c14-9-3-5-10(6-4-9)16-12(17)8-15-13(18)11-2-1-7-19-11/h1-7H,8H2,(H,15,18)(H,16,17)	C13H11FN2O3	262.237		chebi:51569		lincs	LSM-27686;	;formula	C13H11FN2O3
chebi:39466				(R)-timolol		InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m1/s1	(+)-timolol	(2R)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol	316.42000	C13H24N4O3S	CC(C)(C)NC[C@@H](O)COc1nsnc1N1CCOCC1	BLJRIMJGRPQVNF-SNVBAGLBSA-N		chebi:39465		beilstein	5292185;	;lincs	LSM-15524;	;reaxys	5292185;	;formula	C13H24N4O3S
chebi:63182				N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-cysteinamide		327.39900	N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-cysteinamide	C14H21N3O4S	CCCCNC(=O)[C@H](CS)NC(=O)C(=N/OC)\\c1ccco1	KXFRJVFUDDQWHC-JCROAMGPSA-N	InChI=1S/C14H21N3O4S/c1-3-4-7-15-13(18)10(9-22)16-14(19)12(17-20-2)11-6-5-8-21-11/h5-6,8,10,22H,3-4,7,9H2,1-2H3,(H,15,18)(H,16,19)/b17-12-/t10-/m0/s1		chebi:29347	chebi:36816		pmid	21425867;	;formula	C14H21N3O4S
chebi:75430				Gly-His-Lys		GHK	C14H24N6O4	NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN)C(O)=O	glycyl-L-histidyl-L-lysine	340.37820	Gly-L-His-L-Lys	Glycyl-histidyl-lysine	InChI=1S/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/t10-,11-/m0/s1	glycylhistidyllysine	MVORZMQFXBLMHM-QWRGUYRKSA-N	liver cell growth factor		chebi:47923		cas	49557-75-7;	;cba	545731;	;reaxys	965283;	;formula	C14H24N6O4;	;pmid	21898044	22937864	22999295	23285694	21780203	23744835	23019153	22666519	21457130	18644225	20143136
chebi:122929				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		COCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	C18H26N2O7S	InChI=1S/C18H26N2O7S/c1-25-6-5-19-17(22)9-12-8-14-13-7-11(20-28(2,23)24)3-4-15(13)27-18(14)16(10-21)26-12/h3-4,7,12,14,16,18,20-21H,5-6,8-10H2,1-2H3,(H,19,22)/t12-,14-,16-,18+/m0/s1	NJJKNLQQLZQTIZ-WIRVQXDCSA-N	414.475		chebi:35358		lincs	LSM-34372;	;formula	C18H26N2O7S
chebi:30610				tetrasulfanide		HSSSS(-)	[HS4](-)	[H]SSS[S-]	tetrasulfan-1-ide	IKRMQEUTISXXQP-UHFFFAOYSA-M	129.27194	HS4	InChI=1S/H2S4/c1-3-4-2/h1-2H/p-1				gmelin	558420;	;formula	HS4
chebi:65462				ballotenic acid		KLTOIXCFCZRIFD-BBOKRCSFSA-N	(4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(2-oxotetrahydrofuran-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid	334.44980	C20H30O4	[H]C1(CCOC1=O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(=CCC[C@]12[H])C(O)=O	InChI=1S/C20H30O4/c1-13-7-10-20(3)15(17(21)22)5-4-6-16(20)19(13,2)11-8-14-9-12-24-18(14)23/h5,13-14,16H,4,6-12H2,1-3H3,(H,21,22)/t13-,14?,16-,19+,20+/m1/s1		chebi:37581	chebi:25384		reaxys	9804328;	;formula	C20H30O4;	;pmid	15056960	17661429
chebi:68096				Chisomicine B		(2R,4S,5R,9R,10R,13R,14R,15S,16R,18R,19R)-9-(3-Furyl)-18-hydroxy-15-(2-methoxy-2-oxoethyl)-10,14,16-trimethyl-7-oxo-3,8-dioxahexacyclo[14.2.1.0(2,4).0(4,13).0(5,10).0(14,18)]nonadec-19-yl (2E)-2-methy l-2-butenoate	C32H40O9	InChI=1S/C32H40O9/c1-7-16(2)27(35)40-25-23-26-32(41-26)18(30(5)19(12-21(33)37-6)29(25,4)15-31(23,30)36)8-10-28(3)20(32)13-22(34)39-24(28)17-9-11-38-14-17/h7,9,11,14,18-20,23-26,36H,8,10,12-13,15H2,1-6H3/b16-7+/t18-,19+,20-,23?,24+,25-,26-,28-,29-,30+,31-,32-/m1/s1	568.65460	NVUJWJSHWTUKSE-JBAFMARGSA-N	[H][C@]12O[C@@]11[C@]([H])(CC[C@@]3(C)[C@@H](OC(=O)C[C@@]13[H])c1ccoc1)[C@@]1(C)[C@@H](CC(=O)OC)[C@@]3(C)C[C@@]1(O)C2[C@H]3OC(=O)C(\\C)=C\\C				pmid	21428417;	;formula	C32H40O9
chebi:29528				Avermectin A2a		CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C4/CO[C@@H]5[C@H](OC)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C	C49H76O15	905.121	Avermectin A2a	InChI=1S/C49H76O15/c1-12-25(2)43-29(6)36(50)23-48(64-43)22-34-19-33(63-48)17-16-27(4)42(61-40-21-38(55-10)45(31(8)59-40)62-39-20-37(54-9)41(51)30(7)58-39)26(3)14-13-15-32-24-57-46-44(56-11)28(5)18-35(47(52)60-34)49(32,46)53/h13-16,18,25-26,29-31,33-46,50-51,53H,12,17,19-24H2,1-11H3/b14-13+,27-16+,32-15+/t25?,26-,29-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46+,48-,49+/m0/s1	JVGWUGTWQIAGHJ-DFAYUBCLSA-N				cas	65195-53-1;	;kegg	C11976;	;formula	C49H76O15
chebi:116714				3-[4-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one		285.326	C13H11N5OS	InChI=1S/C13H11N5OS/c1-8-4-2-3-5-10(8)18-12(16-17-13(18)20)9-6-7-11(19)15-14-9/h2-7H,1H3,(H,15,19)(H,17,20)	PVZLLBHIXDSOIG-UHFFFAOYSA-N	CC1=CC=CC=C1N2C(=NNC2=S)C3=NNC(=O)C=C3				lincs	LSM-28167;	;formula	C13H11N5OS
chebi:131394				magnesium dichloride dihydrate		DARFZFVWKREYJJ-UHFFFAOYSA-L	MgCl2.2H2O	magnesium dichloride--water (1/2)	InChI=1S/2ClH.Mg.2H2O/h2*1H;;2*1H2/q;;+2;;/p-2	Cl2H4MgO2	O.O.[Mg+2].[Cl-].[Cl-]	131.241	magnesium chloride dihydrate				pmid	16833602;	;formula	Cl2H4MgO2;	;reaxys	16471381
chebi:65172				ximelagatran		Exarta	ximelagatran	ethyl N-{(1R)-1-cyclohexyl-2-[(2S)-2-{[4-(N'-hydroxycarbamimidoyl)benzyl]carbamoyl}azetidin-1-yl]-2-oxoethyl}glycinate	[H][C@]1(CCN1C(=O)[C@H](NCC(=O)OCC)C1CCCCC1)C(=O)NCc1ccc(cc1)C(N)=NO	H 37695	C24H35N5O5	ximelagatranum	H 376/95	ethyl 2-[[(1R)-1-cyclohexyl-2- [(2S)-2-[[4-(N'-hydroxycarbamimidoyl) phenyl]methylcarbamoyl]azetidin-1-yl]- 2-oxo-ethyl]amino]acetate	H 376-95	Exanta	ZXIBCJHYVWYIKI-PZJWPPBQSA-N	InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1	473.56520		chebi:23990	chebi:37622		wikipedia	Ximelagatran;	;kegg	D01981;	;formula	C24H35N5O5;	;cas	192939-46-1;	;drugbank	DB04898;	;pmid	16123912	17319469	16084146	15487959	17636192	16767816	16511607	16106594	20020269	19028773	12846595;	;reaxys	14559655
chebi:32234				titanium dioxide		[TiO2]	InChI=1S/2O.Ti	dioxyde de titane	79.86580	O=[Ti]=O	Titandioxid	titania	titanium(IV) oxide	oxido de titanio(IV)	TiO2	GWEVSGVZZGPLCZ-UHFFFAOYSA-N	titanium dioxide	dioxido de titanio	Titanium dioxide	E 171	Titanium oxide	O2Ti				wikipedia	Titanium_Dioxide;	;kegg	C13409	D01931;	;formula	O2Ti;	;gmelin	9354	833511;	;cas	13463-67-7;	;molbase	272
chebi:39029				2-perfluorobutyltetrahydrofuran		2-(nonafluorobutyl)tetrahydrofuran	C8H7F9O	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCO1	290.12621	InChI=1S/C8H7F9O/c9-5(10,4-2-1-3-18-4)6(11,12)7(13,14)8(15,16)17/h4H,1-3H2	CJFUEPJVIFJOOU-UHFFFAOYSA-N	FX 80				cas	26446-59-3;	;formula	C8H7F9O
chebi:70411				dehydro-gamma-tocopherol		BIXWVSLNTIFDQN-UHFFFAOYSA-N	CC(C)CCCC(C)CCCC(C)CCCC1(C)Oc2c(C)c(C)c(O)cc2C=C1	414.66360	C28H46O2	InChI=1S/C28H46O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h16,18-22,29H,8-15,17H2,1-7H3				pmid	21049906;	;formula	C28H46O2
chebi:28168		chebi:20737	chebi:2206		6-oxocyclohex-1-ene-1-carbonyl-CoA		6-ketocyclohex-1-ene-1-carbonyl-coenzyme A	889.65674	QFOMSXVUILWRSA-TYHXJLICSA-N	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1=O	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(6-oxocyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}	C28H42N7O18P3S	InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,17,20-22,26,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1	6-oxocyclohex-1-ene-1-carbonyl-coenzyme A	6-Ketoxycyclohex-1-ene-1-carboxyl-CoA		chebi:15489		kegg	C09821;	;formula	C28H42N7O18P3S
chebi:102045				1-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-cyclopentylurea		457.563	C1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5	C25H35N3O5	InChI=1S/C25H35N3O5/c29-15-22-24-20(13-18(32-22)14-23(30)28-10-4-1-5-11-28)19-12-17(8-9-21(19)33-24)27-25(31)26-16-6-2-3-7-16/h8-9,12,16,18,20,22,24,29H,1-7,10-11,13-15H2,(H2,26,27,31)/t18-,20+,22-,24-/m1/s1	GFIPGJIGSRXJBU-USHXRURQSA-N				lincs	LSM-13405;	;formula	C25H35N3O5
chebi:106834				N-[(3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C31H45N3O8S	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	619.772	InChI=1S/C31H45N3O8S/c1-21-16-34(22(2)19-35)31(36)26-15-25(32-43(5,37)38)10-12-27(26)42-23(3)8-6-7-13-39-30(21)18-33(4)17-24-9-11-28-29(14-24)41-20-40-28/h9-12,14-15,21-23,30,32,35H,6-8,13,16-20H2,1-5H3/t21-,22+,23+,30-/m1/s1	KQLDLPDWVHVVHP-VVOVZLFDSA-N		chebi:24995		lincs	LSM-18189;	;formula	C31H45N3O8S
chebi:58901				2-(E)-O-feruloyl-D-galactarate(2-)		2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-D-galactarate	384.29160	InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/p-2/b5-3+/t11-,12+,13+,14-/m1/s1	[H][C@@](O)(C([O-])=O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(OC(=O)\\C=C\\c1ccc(O)c(OC)c1)C([O-])=O	JZRAOXRUPYISEN-MOEPPVLCSA-L	C16H16O11		chebi:63551	chebi:28965		formula	C16H16O11
chebi:18303		chebi:8137	chebi:26041	chebi:14801		phosphatidyl-L-serine		313.156	PS	C8H12NO10P	phosphatidyl-L-serines	Phosphatidylserine	Ptd-L-Ser	C(C(COP(=O)(OC[C@@H](C(=O)O)N)O)OC(=O)*)OC(=O)*		chebi:52565	chebi:60971		wikipedia	Phosphatidylserine;	;kegg	C02737;	;hmdb	HMDB14291;	;formula	C8H12NO10P;	;patent	HK1046237	US2011098249	EP2322184;	;drugbank	DB00144;	;pmid	8204602	3106116	3196084	9677350	23543734	15533308	8626656	19687511	10540156	4153523;	;metacyc	L-1-PHOSPHATIDYL-SERINE
chebi:105313				2-amino-4-[[2-(4-bromophenyl)-2-oxoethyl]thio]-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile		443.361	InChI=1S/C20H19BrN4OS/c21-14-6-4-13(5-7-14)17(26)12-27-19-16(11-23)20(8-2-1-3-9-20)15(10-22)18(24)25-19/h4-7,25H,1-3,8-9,12,24H2	LNGPKGVQSMWPND-UHFFFAOYSA-N	C1CCC2(CC1)C(=C(NC(=C2C#N)SCC(=O)C3=CC=C(C=C3)Br)N)C#N	C20H19BrN4OS		chebi:76224		lincs	LSM-16676;	;formula	C20H19BrN4OS
chebi:92559				3-[(S)-[1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl]-hydroxymethyl]-2-methoxyphenol		359.435	COC1=C(C=CC=C1O)[C@H](C2CCN(CC2)CCC3=CC=C(C=C3)F)O	InChI=1S/C21H26FNO3/c1-26-21-18(3-2-4-19(21)24)20(25)16-10-13-23(14-11-16)12-9-15-5-7-17(22)8-6-15/h2-8,16,20,24-25H,9-14H2,1H3/t20-/m0/s1	C21H26FNO3	DVDGOKMQDYFKFY-FQEVSTJZSA-N		chebi:51683		lincs	LSM-2698;	;formula	C21H26FNO3
chebi:109280				N'-(3-methylphenyl)cyclobutanecarbohydrazide		204.269	C12H16N2O	InChI=1S/C12H16N2O/c1-9-4-2-7-11(8-9)13-14-12(15)10-5-3-6-10/h2,4,7-8,10,13H,3,5-6H2,1H3,(H,14,15)	CC1=CC(=CC=C1)NNC(=O)C2CCC2	ACTRZKFUNCFTJE-UHFFFAOYSA-N				lincs	LSM-20677;	;formula	C12H16N2O
chebi:44813		chebi:44810	chebi:21451		N,N-dimethyl-L-prolinium		1,1-DIMETHYL-PROLINIUM	144.19160	CMUNUTVVOOHQPW-LURJTMIESA-O	(2S)-2-carboxy-1,1-dimethylpyrrolidinium	InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1	C[N+]1(C)CCC[C@H]1C(O)=O	C7H14NO2		chebi:35267		beilstein	4132815;	;pdbechem	PBE;	;formula	144.19160	C7H14NO2
chebi:73014				Ac-Gln-D-Phe-His-D-Pro-betaAla-betaAla		CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)NCCC(=O)NCCC(O)=O	SMPKUSOIDAPUBS-ROXDYWFKSA-N	Ac-QfHpbetabeta-OH	InChI=1S/C33H45N9O9/c1-20(43)39-23(9-10-27(34)44)30(48)40-24(16-21-6-3-2-4-7-21)31(49)41-25(17-22-18-35-19-38-22)33(51)42-15-5-8-26(42)32(50)37-13-11-28(45)36-14-12-29(46)47/h2-4,6-7,18-19,23-26H,5,8-17H2,1H3,(H2,34,44)(H,35,38)(H,36,45)(H,37,50)(H,39,43)(H,40,48)(H,41,49)(H,46,47)/t23-,24+,25-,26+/m0/s1	N-ACETYL-L-GLN-D-PHE-L-HIS-D-PRO-B-ALA-B-ALA-OH	N(2)-acetyl-L-glutaminyl-D-phenylalanyl-L-histidyl-D-prolyl-beta-alanyl-beta-alanine	711.76530	C33H45N9O9		chebi:25676		pdb	1MCH	1MCF;	;pmid	8346191;	;formula	C33H45N9O9
chebi:16733		chebi:13625	chebi:12909	chebi:4097	chebi:20906		D-alpha-amino acid		N[C@H]([*])C(O)=O	D-Amino acid	C2H4NO2R	74.05870	D-alpha-amino acid	D-alpha-amino acids		chebi:83925		kegg	C00405;	;formula	C2H4NO2R
chebi:83535				neohesperidin dihydrochalcone		InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1	COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O	ITVGXXMINPYUHD-CUVHLRMHSA-N	C28H36O15	612.57640	3,5-dihydroxy-4-[3-(3-hydroxy-4-methoxyphenyl)propanoyl]phenyl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside		chebi:71230		wikipedia	Neohesperidin_dihydrochalcone;	;hmdb	HMDB30542;	;formula	C28H36O15;	;cas	20702-77-6;	;patent	KR20110088743	WO2011066754;	;pmid	24530446	23562496	24274324;	;reaxys	4285336
chebi:81153				11-o-Galloylbergenin		CDRRULDABVKKHU-UHFFFAOYSA-N	COc1c(O)cc2C(=O)OC3C(O)C(O)C(COC(=O)c4cc(O)c(O)c(O)c4)OC3c2c1O	InChI=1S/C21H20O13/c1-31-17-10(24)4-7-12(15(17)27)18-19(34-21(7)30)16(28)14(26)11(33-18)5-32-20(29)6-2-8(22)13(25)9(23)3-6/h2-4,11,14,16,18-19,22-28H,5H2,1H3	C21H20O13	480.37570		chebi:27115		kegg	C17520;	;formula	C21H20O13
chebi:97639				N-[(4S,7R,8R)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-1,2-oxazole-3-carboxamide		QUVWWXZLNVGVGD-VVBPWWLESA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	502.561	InChI=1S/C25H34N4O7/c1-15-11-29(23(30)14-33-5)16(2)13-35-21-8-7-18(26-24(31)20-9-17(3)36-27-20)10-19(21)25(32)28(4)12-22(15)34-6/h7-10,15-16,22H,11-14H2,1-6H3,(H,26,31)/t15-,16+,22+/m1/s1	C25H34N4O7		chebi:24995		lincs	LSM-9018;	;formula	C25H34N4O7
chebi:40572				diethylene glycol monoethyl ether		XXJWXESWEXIICW-UHFFFAOYSA-N	Ethoxy diglycol	InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3	Carbitol	ethyl digol	CCOCCOCCO	134.17360	2-(2-ethoxyethoxy)ethanol	Diglycol monoethyl ether	Ethoxydiglycol	C6H14O3		chebi:46786	chebi:15734	chebi:46792		wikipedia	2-(2-Ethoxyethoxy)ethanol;	;pdbechem	AE3;	;kegg	D08904;	;formula	C6H14O3;	;cas	111-90-0;	;patent	US2807651;	;pmid	23754165	24269627	9114289	22151944;	;reaxys	1736441
chebi:103436				1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	KNZOATPLJIEOET-MSZDEVHKSA-N	C28H48N4O5	520.706	InChI=1S/C28H48N4O5/c1-19(2)29-28(35)31(8)17-26-20(3)16-32(21(4)18-33)27(34)24-15-23(30(6)7)12-13-25(24)37-22(5)11-9-10-14-36-26/h12-13,15,19-22,26,33H,9-11,14,16-18H2,1-8H3,(H,29,35)/t20-,21+,22-,26-/m0/s1		chebi:24995		lincs	LSM-14780;	;formula	C28H48N4O5
chebi:89181				PC(20:3(5Z,8Z,11Z)/P-18:1(11Z))		LRXLTVLBEDXONI-DSLLYOFSSA-N	PC(38:4)	Phosphatidylcholine(20:3w9/18:1w7)	Phosphatidylcholine(20:3n9/18:1n7)	PC aa C38:4	Phosphatidylcholine(38:4)	PC(20:3w9/18:1w7)	GPCho(20:3w9/18:1w7)	[2-({3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	Lecithin	Phosphatidylcholine(20:3/18:1)	794.137	PC(20:3n9/18:1n7)	GPCho(38:4)	C46H84NO7P	C(C(COC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)O/C=C\\CCCCCCCC/C=C\\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h17,19-20,22,25,27,31,33,38,41,45H,6-16,18,21,23-24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b19-17-,22-20-,27-25-,33-31-,41-38-	GPCho(20:3n9/18:1n7)	GPCho(20:3/18:1)	1-Meadoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphocholine	PC(20:3/18:1)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08392;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO7P;	;pmid	24023812
chebi:121177				3-oxo-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)thio]butanoic acid ethyl ester		CCOC(=O)C(C(=O)C)SC1=CC(=NC2=NC=NN12)C3=CC=CC=C3	C17H16N4O3S	356.401	UIRBBRWNVXRMTA-UHFFFAOYSA-N	InChI=1S/C17H16N4O3S/c1-3-24-16(23)15(11(2)22)25-14-9-13(12-7-5-4-6-8-12)20-17-18-10-19-21(14)17/h4-10,15H,3H2,1-2H3				lincs	LSM-32620;	;formula	C17H16N4O3S
chebi:109319				benzoic acid [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-methoxyphenyl] ester		402.404	CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=C(C=C3)OC(=O)C4=CC=CC=C4)OC	NJYKWBKAGBGGBL-UHFFFAOYSA-N	C22H18N4O4	InChI=1S/C22H18N4O4/c1-12-18-19(15(11-23)20(24)30-21(18)26-25-12)14-8-9-16(17(10-14)28-2)29-22(27)13-6-4-3-5-7-13/h3-10,19H,24H2,1-2H3,(H,25,26)		chebi:36054		lincs	LSM-20717;	;formula	C22H18N4O4
chebi:53040				tridecaprenyl diphosphate		DZNALTJEOIIEJL-UHFFFAOYSA-N	3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-yl trihydrogen diphosphate	C65H108O7P2	InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)	[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C	1063.49630		chebi:37531		formula	C65H108O7P2
chebi:30617				MgATP(2-)		InChI=1S/C10H16N5O13P3.Mg/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);/q;+2/p-4/t4-,6-,7-,10-;/m1./s1	C10H12MgN5O13P3	CYYJCOXYBYJLIK-MCDZGGTQSA-J	527.45446	(adenosine 5'-triphosphato)magnesium(2-)	[MgATP](2-)	Mg(atp)(2-)	[Mg++].Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O				beilstein	6765749;	;formula	C10H12MgN5O13P3
chebi:114086				N-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		NTWQDWFFMZTMNG-HOIFWPIMSA-N	InChI=1S/C25H30N4O5/c1-16-12-29(17(2)14-30)25(32)21-9-20(19-7-5-18(10-26)6-8-19)11-27-24(21)34-22(16)13-28(3)23(31)15-33-4/h5-9,11,16-17,22,30H,12-15H2,1-4H3/t16-,17-,22-/m0/s1	C25H30N4O5	466.530	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO				lincs	LSM-25518;	;formula	C25H30N4O5
chebi:16025		chebi:21974	chebi:12698	chebi:7703		O-sinapoylglucarolactone		O-Sinapoylglucarolactone	C17H20O10	O-sinapoylglucarolactone		chebi:37421		kegg	C03526;	;formula	C17H20O10
chebi:128811				1-[(1R)-1-(hydroxymethyl)-7-methoxy-1'-methyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-phenylethanone		405.490	InChI=1S/C24H27N3O3/c1-26-13-24(14-26)15-27(21(29)10-16-6-4-3-5-7-16)20(12-28)23-22(24)18-9-8-17(30-2)11-19(18)25-23/h3-9,11,20,25,28H,10,12-15H2,1-2H3/t20-/m0/s1	C24H27N3O3	DAMHWQJDZOQZPO-FQEVSTJZSA-N	CN1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)CC5=CC=CC=C5				lincs	LSM-40363;	;formula	C24H27N3O3
chebi:96211				N-[[(4R,5S)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		InChI=1S/C28H37N3O5S/c1-20-17-31(21(2)19-32)37(34,35)27-10-9-24(23-7-5-4-6-8-23)16-25(27)36-26(20)18-30(3)28(33)15-22-11-13-29-14-12-22/h7,9-14,16,20-21,26,32H,4-6,8,15,17-19H2,1-3H3/t20-,21-,26-/m1/s1	DSAVDXHQQHIKAO-IPVFLDMMSA-N	527.678	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@H](C)CO	C28H37N3O5S		chebi:35618		lincs	LSM-7590;	;formula	C28H37N3O5S
chebi:126569				LSM-38133		KKWAEGUSNQIREC-GBKCLDHKSA-N	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20+,21-,22+/m1/s1	C25H35N3O6	C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC	473.563		chebi:24995		lincs	LSM-38133;	;formula	C25H35N3O6
chebi:39274				1,2-diphenoxybenzene		InChI=1S/C18H14O2/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20-16-11-5-2-6-12-16/h1-14H	1,1'-[1,2-phenylenebis(oxy)]dibenzene	FIPTYOFKSOWKTF-UHFFFAOYSA-N	262.30256	O(c1ccccc1)c1ccccc1Oc1ccccc1	1,2-diphenoxybenzene	C18H14O2		chebi:39272		beilstein	2123610;	;gmelin	918223;	;formula	C18H14O2
chebi:112169				1-[4-(3,4-dihydroxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone		InChI=1S/C18H16N2O3S/c1-10(21)15-16(11-5-3-2-4-6-11)19-18(24)20-17(15)12-7-8-13(22)14(23)9-12/h2-9,17,22-23H,1H3,(H2,19,20,24)	C18H16N2O3S	340.398	WVYIAAZJUCFFLU-UHFFFAOYSA-N	CC(=O)C1=C(NC(=S)NC1C2=CC(=C(C=C2)O)O)C3=CC=CC=C3				lincs	LSM-23581;	;formula	C18H16N2O3S
chebi:107844				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetamide		JOYNROAATMHFIJ-UHFFFAOYSA-N	CC1=CC=C(C=C1)N(CC(=O)NC2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=C(NN=C4C)C	456.517	InChI=1S/C22H24N4O5S/c1-14-4-7-18(8-5-14)26(32(28,29)22-15(2)24-25-16(22)3)13-21(27)23-17-6-9-19-20(12-17)31-11-10-30-19/h4-9,12H,10-11,13H2,1-3H3,(H,23,27)(H,24,25)	C22H24N4O5S		chebi:35358		lincs	LSM-19221;	;formula	C22H24N4O5S
chebi:59498				alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap		InChI=1S/C26H45NO18/c1-6-12(30)17(35)18(36)25(40-6)45-22-21(44-24-11(27-9(4)29)16(34)15(33)10(5-28)42-24)14(32)8(3)41-26(22)43-20-13(31)7(2)39-23(38)19(20)37/h6-8,10-26,28,30-38H,5H2,1-4H3,(H,27,29)/t6-,7-,8-,10+,11+,12-,13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-/m0/s1	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose	Rhaalpha1-2(GlcNAcbeta1-3)Rhaalpha1-3Rhaalpha	beta-D-GlcNAc-(1->3)-[alpha-L-Rha-(1->2)]-alpha-L-Rha-(1->3)-alpha-L-Rha	GlcNAcbeta1-3(Rhaalpha1-2)Rhaalpha1-3Rhaalpha	N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-rhamnosyl-(1->2)]-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnose	alpha-L-rhamnosyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->3)]-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnose	alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha-(1->3)-alpha-L-Rha	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose	C26H45NO18	IKUYLOCFSIOAFQ-KZLWEHJKSA-N	659.63140				pmid	1423345;	;formula	C26H45NO18
chebi:99107				LSM-10486		InChI=1S/C25H23FN2O6S/c1-14-3-2-4-17(11-14)35(33,34)28-21-12-27-20(23(28)22(25(31)32)19(21)13-29)10-9-18(24(27)30)15-5-7-16(26)8-6-15/h2-11,19,21-23,29H,12-13H2,1H3,(H,31,32)/t19-,21-,22+,23+/m0/s1	MTJUDQAFHZBLAH-KZKAQZJJSA-N	498.525	CC1=CC(=CC=C1)S(=O)(=O)N2[C@H]3CN4C(=CC=C(C4=O)C5=CC=C(C=C5)F)[C@@H]2[C@@H]([C@H]3CO)C(=O)O	C25H23FN2O6S				lincs	LSM-10486;	;formula	C25H23FN2O6S
chebi:105084				3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoic acid (4-oxo-2,3-dihydro-1H-cyclopenta[c][1]benzopyran-7-yl) ester		C25H27NO6S	469.552	CCC(C)C(C(=O)OC1=CC2=C(C=C1)C3=C(CCC3)C(=O)O2)NS(=O)(=O)C4=CC=C(C=C4)C	FHTZPDQLIGELRN-UHFFFAOYSA-N	InChI=1S/C25H27NO6S/c1-4-16(3)23(26-33(29,30)18-11-8-15(2)9-12-18)25(28)31-17-10-13-20-19-6-5-7-21(19)24(27)32-22(20)14-17/h8-14,16,23,26H,4-7H2,1-3H3				lincs	LSM-16447;	;formula	C25H27NO6S
chebi:133123				4-androstene-3beta,17beta-diol disulfate anion		4-androsten-3beta,17beta-diol disulfate		chebi:59696		formula	
chebi:97736				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide		C1CCN(CC1)CCC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3	C19H30N4O4S	InChI=1S/C19H30N4O4S/c24-13-16-15(21-17(25)6-10-23-8-2-1-3-9-23)5-4-14(27-16)12-18(26)22-19-20-7-11-28-19/h7,11,14-16,24H,1-6,8-10,12-13H2,(H,21,25)(H,20,22,26)/t14-,15+,16-/m1/s1	410.533	IZCYNDJXNVTGPG-OWCLPIDISA-N				lincs	LSM-9115;	;formula	C19H30N4O4S
chebi:102187				(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]-4-[3-(3-pyridinyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		623.810	OXCAKDYULKMTMJ-AECJBDNTSA-N	InChI=1S/C36H41N5O3S/c1-36(2,3)45(44)41-23-29-20-31(35(43)38-30-14-17-40(24-30)22-25-9-5-4-6-10-25)39-34(33(29)32(41)15-18-42)27-12-7-11-26(19-27)28-13-8-16-37-21-28/h4-13,16,19-21,30,32,42H,14-15,17-18,22-24H2,1-3H3,(H,38,43)/t30-,32+,45+/m1/s1	C36H41N5O3S	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CN=CC=C4)C(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6				lincs	LSM-13545;	;formula	C36H41N5O3S
chebi:98096				(2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		477.571	KHFULICTXBCFCV-ULDOEVFSSA-N	C28H32FN3O3	C1CC=C(C1)C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4CC5=CC=CC=C5F)C(=O)NCC6CC6)CO	InChI=1S/C28H32FN3O3/c29-23-8-4-3-7-19(23)14-32-25-21(22(16-33)26(32)27(34)30-13-17-9-10-17)15-31-24(25)12-11-20(28(31)35)18-5-1-2-6-18/h3-5,7-8,11-12,17,21-22,25-26,33H,1-2,6,9-10,13-16H2,(H,30,34)/t21-,22-,25+,26-/m1/s1		chebi:22475		lincs	LSM-9475;	;formula	C28H32FN3O3
chebi:66437				schweinfurthin G		3-deoxyvedelianin	464.59310	InChI=1S/C29H36O5/c1-17(2)6-9-21-22(30)13-19(14-23(21)31)8-7-18-12-20-16-25-28(3,4)26(33)10-11-29(25,5)34-27(20)24(32)15-18/h6-8,12-15,25-26,30-33H,9-11,16H2,1-5H3/b8-7+/t25-,26-,29-/m1/s1	CGJIPMVTBQUUQL-GEDZTWKOSA-N	(+)-(2R,4aR,9aR)-schweinfurthin G	(2R,4aR,9aR)-7-{(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]ethenyl}-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthene-2,5-diol	C29H36O5	[H][C@]12Cc3cc(cc(O)c3O[C@]1(C)CC[C@@H](O)C2(C)C)\\C=C\\c1cc(O)c(CC=C(C)C)c(O)c1		chebi:37407		pmid	18795788	17326683;	;formula	C29H36O5;	;reaxys	11042130
chebi:105803				N-[2-(2-methoxyphenoxy)ethyl]-2,3-dihydro-1H-indene-5-carboxamide		InChI=1S/C19H21NO3/c1-22-17-7-2-3-8-18(17)23-12-11-20-19(21)16-10-9-14-5-4-6-15(14)13-16/h2-3,7-10,13H,4-6,11-12H2,1H3,(H,20,21)	OILPCNOMAZOZLU-UHFFFAOYSA-N	C19H21NO3	311.376	COC1=CC=CC=C1OCCNC(=O)C2=CC3=C(CCC3)C=C2				lincs	LSM-17164;	;formula	C19H21NO3
chebi:92496				2-[5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenyl-4-pyrazolyl]methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]ethanesulfonic acid		595.689	InChI=1S/C28H22FN3O5S3/c29-24-9-5-4-6-20(24)18-37-23-12-10-19(11-13-23)26-21(17-32(30-26)22-7-2-1-3-8-22)16-25-27(33)31(28(38)39-25)14-15-40(34,35)36/h1-13,16-17H,14-15,18H2,(H,34,35,36)	C28H22FN3O5S3	YSZRDGCESQUOBE-UHFFFAOYSA-N	C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)OCC4=CC=CC=C4F)C=C5C(=O)N(C(=S)S5)CCS(=O)(=O)O				lincs	LSM-2620;	;formula	C28H22FN3O5S3
chebi:24993				laballenic acid		5,6-octadecadienoic acid	octadeca-5,6-dienoic acid	18:2	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14H,2-11,15-17H2,1H3,(H,19,20)	C18H32O2	YXJXBVWHSBEPDQ-UHFFFAOYSA-N	Laballensaeure	CCCCCCCCCCCC=C=CCCCC(O)=O	280.44548		chebi:22355	chebi:25627		beilstein	1911935;	;pmid	16742552;	;formula	C18H32O2;	;lipid_maps_instance	LMFA01030320
chebi:68131				(Z)-3-(3,4-dihydroxybenzylidene)-5-(3,4-dihydroxyphenyl)-2(3H)-furanone		TZBZGNPXKXHFKI-WZUFQYTHSA-N	InChI=1S/C17H12O6/c18-12-3-1-9(6-14(12)20)5-11-8-16(23-17(11)22)10-2-4-13(19)15(21)7-10/h1-8,18-21H/b11-5-	Oc1ccc(\\C=C2\\C=C(OC2=O)c2ccc(O)c(O)c2)cc1O	(3Z)-3-(3,4-dihydroxybenzylidene)-5-(3,4-dihydroxyphenyl)furan-2(3H)-one	C17H12O6	312.27360		chebi:50523		pmid	21650157;	;formula	C17H12O6;	;reaxys	21646959
chebi:108455				2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(4-methoxy-2-nitrophenyl)acetamide		413.834	CN(CC(=O)NC1=C(C=C(C=C1)OC)[N+](=O)[O-])S(=O)(=O)C2=CC=C(C=C2)Cl	FUCNWXFQNWTPEU-UHFFFAOYSA-N	InChI=1S/C16H16ClN3O6S/c1-19(27(24,25)13-6-3-11(17)4-7-13)10-16(21)18-14-8-5-12(26-2)9-15(14)20(22)23/h3-9H,10H2,1-2H3,(H,18,21)	C16H16ClN3O6S		chebi:35618		lincs	LSM-19831;	;formula	C16H16ClN3O6S
chebi:120509				4-[7-(2-methoxyethyl)-2,6-dioxo-3-(phenylmethyl)-8-purinyl]benzonitrile		401.419	IYYXHZZNRSYNIR-UHFFFAOYSA-N	InChI=1S/C22H19N5O3/c1-30-12-11-26-18-20(24-19(26)17-9-7-15(13-23)8-10-17)27(22(29)25-21(18)28)14-16-5-3-2-4-6-16/h2-10H,11-12,14H2,1H3,(H,25,28,29)	COCCN1C2=C(N=C1C3=CC=C(C=C3)C#N)N(C(=O)NC2=O)CC4=CC=CC=C4	C22H19N5O3				lincs	LSM-31952;	;formula	C22H19N5O3
chebi:65332				2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS	InChI=1S/C26H44N7O20P3S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-57)9-49-56(45,46)53-55(43,44)48-8-13-17(36)19(24(50-13)33-11-32-15-21(27)30-10-31-22(15)33)52-25-18(37)16(35)12(51-25)7-47-54(40,41)42/h10-13,16-20,24-25,35-38,57H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t12-,13-,16-,17-,18-,19-,20+,24-,25+/m1/s1	895.61700	QPIDRKLSWXSKDV-JIRKQKIOSA-J	2'-(5''-phosphoribosyl)-3'-dephospho-CoA	C26H40N7O20P3S				formula	C26H40N7O20P3S
chebi:122637				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		441.544	C20H31N3O6S	InChI=1S/C20H31N3O6S/c1-13-10-23(30(6,26)27)14(2)12-29-18-8-7-16(21-15(3)24)9-17(18)20(25)22(4)11-19(13)28-5/h7-9,13-14,19H,10-12H2,1-6H3,(H,21,24)/t13-,14+,19+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C	VZXWWTHKMGUIJI-TYILLQQXSA-N		chebi:24995		lincs	LSM-34080;	;formula	C20H31N3O6S
chebi:132870				(-)-homalomenol C		rel-(1R,2S,5R,6R,7R,8R)-5-isopropyl-2,8-dimethyl-11-oxatricyclo[5.3.1.0(2,6)]undecane-1,8-diol	DHUDRGOPTAAHRB-ARSDKDGVSA-N	[C@@]12([C@](CC[C@]([C@@]3([C@]1([C@](CC3)(C(C)C)[H])[H])C)(O2)O)(C)O)[H]	InChI=1S/C15H26O3/c1-9(2)10-5-6-13(3)11(10)12-14(4,16)7-8-15(13,17)18-12/h9-12,16-17H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m1/s1	homalomenol C	254.366	C15H26O3		chebi:38131	chebi:26878		knapsack	C00033918;	;formula	C15H26O3;	;reaxys	5426860
chebi:107342				2-[(2-chlorophenyl)methylthio]-6-nitro-1,3-benzothiazole		C14H9ClN2O2S2	InChI=1S/C14H9ClN2O2S2/c15-11-4-2-1-3-9(11)8-20-14-16-12-6-5-10(17(18)19)7-13(12)21-14/h1-7H,8H2	336.819	KLODEQXVTMWOOZ-UHFFFAOYSA-N	C1=CC=C(C(=C1)CSC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])Cl				lincs	LSM-18696;	;formula	C14H9ClN2O2S2
chebi:115955				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CCC(F)(F)F)C)OC)C	InChI=1S/C23H34F3N3O4/c1-6-21(30)27-17-7-8-18-19(11-17)33-14-16(3)29(10-9-23(24,25)26)12-15(2)20(32-5)13-28(4)22(18)31/h7-8,11,15-16,20H,6,9-10,12-14H2,1-5H3,(H,27,30)/t15-,16+,20+/m0/s1	KLQKGCQUDAKEQP-RZQQEMMASA-N	C23H34F3N3O4	473.530		chebi:24995		lincs	LSM-27412;	;formula	C23H34F3N3O4
chebi:86608				diethyl oxalacetate		2-oxosuccinic acid diethyl ester	diethyl 2-oxobutanedioate	InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3	JDXYSCUOABNLIR-UHFFFAOYSA-N	188.06847348399998	C8H12O5	CCOC(=O)CC(=O)C(=O)OCC		chebi:25754		cas	108-56-5;	;formula	C8H12O5
chebi:75798				kaempferol 3-O-beta-D-glucofuranoside		448.37690	C21H20O11	HOUHSBKVSRPPGO-GNPVFZCLSA-N	InChI=1S/C21H20O11/c22-7-12(26)19-16(28)17(29)21(31-19)32-20-15(27)14-11(25)5-10(24)6-13(14)30-18(20)8-1-3-9(23)4-2-8/h1-6,12,16-17,19,21-26,28-29H,7H2/t12-,16-,17-,19-,21+/m1/s1	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucofuranoside	OC[C@@H](O)[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@H]1O				reaxys	6882484;	;formula	C21H20O11
chebi:101946				N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-4-oxanecarboxamide		InChI=1S/C21H32N2O7S/c1-28-18-4-2-3-5-20(18)31(26,27)23-17-7-6-16(30-19(17)14-24)8-11-22-21(25)15-9-12-29-13-10-15/h2-5,15-17,19,23-24H,6-14H2,1H3,(H,22,25)/t16-,17-,19+/m1/s1	COC1=CC=CC=C1S(=O)(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)C3CCOCC3	C21H32N2O7S	456.555	BDFFQCHCBQOAPA-LMMKCTJWSA-N				lincs	LSM-13307;	;formula	C21H32N2O7S
chebi:73835				beta-Ala-Phe		beta-Ala-L-Phe	C12H16N2O3	InChI=1S/C12H16N2O3/c13-7-6-11(15)14-10(12(16)17)8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,15)(H,16,17)/t10-/m0/s1	FLJLAJANCPPHDW-JTQLQIEISA-N	NCCC(=O)N[C@@H](Cc1ccccc1)C(O)=O	236.26700	beta-alanyl-L-phenylalanine	beta-alanylphenylalanine		chebi:46761		reaxys	3098065;	;formula	C12H16N2O3
chebi:44235				3-(3,4-dimethoxyphenyl)propanoic acid		3-(3,4-dimethoxyphenyl)propionic acid	210.22650	LHHKQWQTBCTDQM-UHFFFAOYSA-N	COc1ccc(CCC(O)=O)cc1OC	3-(3,4-dimethoxyphenyl)propanoic acid	C11H14O4	3,4-dimethoxy-alpha-beta-dihydrocinnamic acid	InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)		chebi:51681	chebi:25384		cas	2107-70-2;	;pdbechem	MPP;	;reaxys	2696272;	;formula	C11H14O4
chebi:59843				(S)-doxapram		378.50720	(4S)-1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one	CCN1C[C@@H](CCN2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1	C24H30N2O2	InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3/t22-/m1/s1	XFDJYSQDBULQSI-JOCHJYFZSA-N		chebi:681848		formula	C24H30N2O2
chebi:35545				bipyridine		bipyridyl	bipyridine	C10H8N2	Bipyridin				formula	C10H8N2
chebi:132970				5-ammoniolevulinic acid		4-carboxy-2-oxobutan-1-aminium	132.138	C5H10NO3	5-aminolevulinic acid(1+)	InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/p+1	C(C(=O)C[NH3+])CC(=O)O	ZGXJTSGNIOSYLO-UHFFFAOYSA-O	5-aminolevulinic acid cation		chebi:65296		formula	C5H10NO3
chebi:117642				4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		622.720	C32H45F3N4O5	InChI=1S/C32H45F3N4O5/c1-22-18-39(23(2)21-40)31(42)27-17-26(37-30(41)10-13-32(33,34)35)8-9-28(27)44-24(3)7-5-6-16-43-29(22)20-38(4)19-25-11-14-36-15-12-25/h8-9,11-12,14-15,17,22-24,29,40H,5-7,10,13,16,18-21H2,1-4H3,(H,37,41)/t22-,23+,24-,29-/m1/s1	CWMFJYTZROJEEY-CDLOMYRSSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3		chebi:24995		lincs	LSM-29091;	;formula	C32H45F3N4O5
chebi:110873				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27-,33+/m0/s1	608.813	C35H52N4O5	FHYFYPZRCDKSKV-LIHQSLCGSA-N		chebi:24995		lincs	LSM-22317;	;formula	C35H52N4O5
chebi:93510				LSM-3933		InChI=1S/C23H17N5O3S2/c1-13-7-15-8-18-19(31-12-30-18)9-17(15)28-21(13)26-27-23(28)33-11-20(29)25-22-24-16(10-32-22)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,24,25,29)	475.546	CC1=CC2=CC3=C(C=C2N4C1=NN=C4SCC(=O)NC5=NC(=CS5)C6=CC=CC=C6)OCO3	VMCNPERZTWTVQD-UHFFFAOYSA-N	C23H17N5O3S2				lincs	LSM-3933;	;formula	C23H17N5O3S2
chebi:50661				loliose		InChI=1S/C18H32O16/c19-1-5-8(23)11(26)12(27)16(30-5)32-14-9(24)6(2-20)31-17(13(14)28)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12-,13-,14+,15+,16-,17-,18+/m1/s1	AEVXMUQAEMWBMR-ZRQHEJPJSA-N	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranoside	alpha-D-Gal-(1->3)-alpha-D-Glc-(1->2)-beta-D-Fru	C18H32O16	504.43708	alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructose				beilstein	1275051;	;formula	C18H32O16
chebi:72395				lysophosphatidylethanolamine zwitterion 22:2		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	LPE 22:2	C27H51NO7P	532.6728	lysophosphatidylethanolamine (22:2)	LPE(22:2)		chebi:67274		formula	C27H51NO7P
chebi:127585				(6S,7R,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C22H28N2O3/c1-4-20(26)23-12-18-22(19(14-25)24(18)21(27)13-23)17-10-8-16(9-11-17)7-5-6-15(2)3/h8-11,15,18-19,22,25H,4,6,12-14H2,1-3H3/t18-,19+,22-/m1/s1	JEIGSWUEAJXIOX-XQBPLPMBSA-N	368.470	CCC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C	C22H28N2O3				lincs	LSM-39142;	;formula	C22H28N2O3
chebi:128338				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		InChI=1S/C21H34N4O6S/c1-13(2)22-21(28)23-16-7-8-18-17(9-16)20(27)25(15(4)12-26)10-14(3)19(31-18)11-24(5)32(6,29)30/h7-9,13-15,19,26H,10-12H2,1-6H3,(H2,22,23,28)/t14-,15+,19+/m1/s1	IGDQWSJWXZKUIQ-VCBZYWHSSA-N	470.585	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	C21H34N4O6S		chebi:35618		lincs	LSM-39893;	;formula	C21H34N4O6S
chebi:106745				(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		ZQLCRBSTGDSWQO-UITIVDIESA-N	InChI=1S/C30H46N4O4/c1-22-18-34(23(2)21-35)30(36)27-17-26(32(4)5)10-11-28(27)38-24(3)9-7-8-16-37-29(22)20-33(6)19-25-12-14-31-15-13-25/h10-15,17,22-24,29,35H,7-9,16,18-21H2,1-6H3/t22-,23-,24-,29-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	C30H46N4O4	526.712		chebi:24995		lincs	LSM-18100;	;formula	C30H46N4O4
chebi:51616				1,2'-dinaphthylmethane		1-naphthyl-2-naphthylmethane	(1-Naphthyl)(2-naphthyl)methane	1-(2-naphthalenylmethyl)naphthalene	C21H16	1-(2-naphthylmethyl)naphthalene	C(c1ccc2ccccc2c1)c1cccc2ccccc12	1-(naphthalen-2-ylmethyl)naphthalene	alpha,beta'-dinaphthylmethane	InChI=1S/C21H16/c1-2-8-19-14-16(12-13-17(19)6-1)15-20-10-5-9-18-7-3-4-11-21(18)20/h1-14H,15H2	268.35174	GPCYJQRKJVLCBS-UHFFFAOYSA-N				beilstein	2050526;	;cas	611-48-3;	;formula	C21H16
chebi:132158				1,3'-bis(2-deoxy-beta-D-erythro-pentofuranosyl)-6-(5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl)-1,3-diazabicyclo[2.2.0]hex-4-en-2-one		dC64dC_dewar	PJZCWYHLSJIVOD-LSJQNWEUSA-N	454.435	InChI=1S/C18H26N6O8/c19-14-15(24(17(29)21-16(14)20)13-3-8(28)10(5-26)32-13)6-1-11-22(6)18(30)23(11)12-2-7(27)9(4-25)31-12/h1,6-10,12-15,25-28H,2-5,19H2,(H2,20,21,29)/t6?,7-,8-,9+,10+,12+,13+,14?,15?/m0/s1	C18H26N6O8	C1(C(C(=NC(N1[C@H]2C[C@@H]([C@H](O2)CO)O)=O)N)N)C3N4C(N(C4=C3)[C@@H]5O[C@@H]([C@H](C5)O)CO)=O				pmid	22817898;	;formula	C18H26N6O8
chebi:117421				N-[(1S,3R,4aS,9aR)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C29H27ClN2O7	CZQHDZKSVGPVAK-HAGKMHAYSA-N	InChI=1S/C29H27ClN2O7/c30-18-4-1-16(2-5-18)13-31-27(34)12-20-11-22-21-10-19(6-8-23(21)39-28(22)26(14-33)38-20)32-29(35)17-3-7-24-25(9-17)37-15-36-24/h1-10,20,22,26,28,33H,11-15H2,(H,31,34)(H,32,35)/t20-,22+,26+,28-/m1/s1	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=C(C=C6)Cl	550.988				lincs	LSM-28870;	;formula	C29H27ClN2O7
chebi:59976				3'-O-methyltricetin		tricetin 3'-O-methyl ether	C16H12O7	selagin	selgin	UGPOBASOHYMNAK-UHFFFAOYSA-N	InChI=1S/C16H12O7/c1-22-14-3-7(2-11(20)16(14)21)12-6-10(19)15-9(18)4-8(17)5-13(15)23-12/h2-6,17-18,20-21H,1H3	COc1cc(cc(O)c1O)-c1cc(=O)c2c(O)cc(O)cc2o1	316.26230	tricetine 3'-O-methyl ether		chebi:25401		beilstein	6574484;	;reaxys	6574484;	;formula	C16H12O7;	;pmid	22314384	11714321	21162116
chebi:7776				Onopordopicrin		Onopordopicrin	C\\C1=C/CC\\C(CO)=C\\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C1)OC(=O)C(=C)CO	348.391	InChI=1S/C19H24O6/c1-11-5-4-6-14(10-21)8-16-17(13(3)19(23)25-16)15(7-11)24-18(22)12(2)9-20/h5,8,15-17,20-21H,2-4,6-7,9-10H2,1H3/b11-5+,14-8-/t15-,16+,17+/m0/s1	NOZAJYKZMCFNFG-WULVTUHRSA-N	C19H24O6		chebi:73011		cas	19889-00-0;	;kegg	C09520;	;knapsack	C00003341;	;formula	C19H24O6
chebi:112670				3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)benzamide		CFFQVBNJLIOUEN-UHFFFAOYSA-N	C21H21ClN4O5S2	InChI=1S/C21H21ClN4O5S2/c1-26(16-10-15(22)17(30-2)11-18(16)31-3)33(28,29)14-6-4-5-13(9-14)19(27)23-21-25-24-20(32-21)12-7-8-12/h4-6,9-12H,7-8H2,1-3H3,(H,23,25,27)	509.001	CN(C1=CC(=C(C=C1OC)OC)Cl)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=NN=C(S3)C4CC4		chebi:35358		lincs	LSM-24080;	;formula	C21H21ClN4O5S2
chebi:57876				CDP-ethanolamine(1-)		CDP-ethanolamine cation	Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H]2O)c(=O)n1	InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/p-1/t6-,8-,9-,10-/m1/s1	445.23630	C11H19N4O11P2	CDP-ethanolamine	WVIMUEUQJFPNDK-PEBGCTIMSA-M	5'-O-({[(2-ammonioethoxy)phosphinato]oxy}phosphinato)cytidine				formula	C11H19N4O11P2
chebi:27140				triplet dioxygen		O2(2.)	(O2)(2.)	O2	InChI=1S/O2/c1-2	triplet molecular oxygen	MYMOFIZGZYHOMD-UHFFFAOYSA-N	[O][O]	dioxidanediyl	dioxygen(2.) (triplet)	31.99880	(O2)(..)		chebi:15379		gmelin	492;	;formula	O2
chebi:52023				hyodeoxycholic acid		Iodeoxycholic acid	392.57200	3alpha,6alpha-dihydroxy-5beta-cholan-24-oic acid	DGABKXLVXPYZII-SIBKNCMHSA-N	6alpha-Hydroxylithocholate	3alpha,6alpha-Dihydroxy-5beta-cholanic acid	7-Deoxyhyocholic acid	[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O	Hyodesoxycholic acid	C24H40O4	InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1		chebi:363227	chebi:3098		wikipedia	Hyodeoxycholic_acid;	;cas	83-49-8;	;kegg	C15517;	;hmdb	HMDB00733;	;formula	C24H40O4;	;lipid_maps_instance	LMST04010024;	;beilstein	3218394;	;metacyc	CPD-7284;	;pmid	23756265	19711910	23752203	18307294;	;knapsack	C00030498;	;reaxys	3218394
chebi:97328				N-[(2S,3R)-4-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide		464.580	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)C2=NC=CN=C2)OC)[C@@H](C)CO	C22H32N4O5S	SBBAPVWHPDIFCH-LVCYWYKZSA-N	InChI=1S/C22H32N4O5S/c1-16-6-8-19(9-7-16)32(29,30)26(18(3)15-27)13-17(2)21(31-5)14-25(4)22(28)20-12-23-10-11-24-20/h6-12,17-18,21,27H,13-15H2,1-5H3/t17-,18+,21-/m1/s1		chebi:35358		lincs	LSM-8707;	;formula	C22H32N4O5S
chebi:23437		chebi:3981		cyanohydrin		C2HNOR2	55.03540	cyanohydrins	OC([*])([*])C#N	Cyanohydrin		chebi:22455		kegg	C05712;	;formula	C2HNOR2
chebi:6699				Matricin		C[C@H]1[C@H]2[C@H](OC1=O)[C@@H]1C(C=C[C@@]1(C)O)=C(C)C[C@@H]2OC(C)=O	SYTRJRUSWMMZLV-VQGWEXQJSA-N	InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3/t9-,12-,13+,14-,15-,17+/m0/s1	C17H22O5	Matricin	306.354		chebi:37667		cas	29041-35-8;	;kegg	C09499;	;knapsack	C00003321;	;formula	C17H22O5
chebi:43678				5-methyl-6-[(quinolin-5-ylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine		331.37476	6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE	5-methyl-6-[(quinolin-5-ylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine	C18H17N7				pdbechem	LIH;	;formula	C18H17N7
chebi:123290				3-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid methyl ester		ISRRLTIEWOHRNX-UHFFFAOYSA-N	InChI=1S/C9H12N2O3S/c1-5-6(3-4-7(12)14-2)8(13)11-9(15)10-5/h3-4H2,1-2H3,(H2,10,11,13,15)	C9H12N2O3S	CC1=C(C(=O)NC(=S)N1)CCC(=O)OC	228.270		chebi:25248		lincs	LSM-34732;	;formula	C9H12N2O3S
chebi:133633				1-stearoyl-2-icosatrienoyl-sn-glycero-3-phosphocholine		1-octadecanoyl-2-eicosatrienoyl-sn-glycero-3-phosphocholine	1-octadecanoyl-2-icosatrienoyl-sn-glycero-3-phosphocholine	C(C[N+](C)(C)C)OP(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(*)=O)(=O)[O-]	1-stearoyl-2-eicosatrienoyl-sn-glycero-3-phosphocholine	1-stearoyl-2-dihomolinolenoyl-GPC	C27H53NO8PR	GPC(18:0/20:3)	550.686		chebi:64446		formula	C27H53NO8PR
chebi:109372				2-[1-[2-oxo-2-[(4-thiophen-2-ylphenyl)methylamino]ethyl]cyclohexyl]acetic acid		C1CCC(CC1)(CC(=O)NCC2=CC=C(C=C2)C3=CC=CS3)CC(=O)O	InChI=1S/C21H25NO3S/c23-19(13-21(14-20(24)25)10-2-1-3-11-21)22-15-16-6-8-17(9-7-16)18-5-4-12-26-18/h4-9,12H,1-3,10-11,13-15H2,(H,22,23)(H,24,25)	C21H25NO3S	371.495	XNTWJMJXMUOEAK-UHFFFAOYSA-N				lincs	LSM-20770;	;formula	C21H25NO3S
chebi:38213				methapyrilene hydrochloride		C14H20ClN3S	C14H19N3S.ClH	Methoxylene	Thenylene hydrochloride	297.84752	Cl.CN(C)CCN(Cc1cccs1)c1ccccn1	InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H	N,N-dimethyl-N'-pyridin-2-yl-N'-[(thiophen-2-yl)methyl]ethane-1,2-diamine hydrochloride	BONORRGKLJBGRV-UHFFFAOYSA-N	methypyrilene hydrochloride	2-((2-(Dimethylamino)ethyl)-2-thenylamino)pyridine monohydrochloride	Thenylpyramine hydrochloride				cas	135-23-9;	;drugbank	DB04819;	;pmid	6136519	11986676;	;formula	C14H20ClN3S	C14H19N3S.ClH
chebi:116872				2-[[2-(2-ethyl-1-piperidinyl)-2-oxoethyl]thio]-3-methyl-5H-pyrimido[5,4-b]indol-4-one		384.497	InChI=1S/C20H24N4O2S/c1-3-13-8-6-7-11-24(13)16(25)12-27-20-22-17-14-9-4-5-10-15(14)21-18(17)19(26)23(20)2/h4-5,9-10,13,21H,3,6-8,11-12H2,1-2H3	CCC1CCCCN1C(=O)CSC2=NC3=C(C(=O)N2C)NC4=CC=CC=C43	OYRRJMUFLQVYOB-UHFFFAOYSA-N	C20H24N4O2S				lincs	LSM-28323;	;formula	C20H24N4O2S
chebi:97052				(2R,3S,4R)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-[1-oxo-2-(2-pyridinyl)ethyl]-2-azetidinecarbonitrile		InChI=1S/C23H21N3O2/c24-14-20-23(18-10-8-17(9-11-18)7-6-16-4-5-16)21(15-27)26(20)22(28)13-19-3-1-2-12-25-19/h1-3,8-12,16,20-21,23,27H,4-5,13,15H2/t20-,21-,23-/m0/s1	C1CC1C#CC2=CC=C(C=C2)[C@@H]3[C@@H](N([C@H]3C#N)C(=O)CC4=CC=CC=N4)CO	C23H21N3O2	371.433	FLQYRXYGAVUNDA-FUDKSRODSA-N				lincs	LSM-8431;	;formula	C23H21N3O2
chebi:51206				cyclobutene		InChI=1S/C4H6/c1-2-4-3-1/h1-2H,3-4H2	C4H6	C1CC=C1	54.09044	CFBGXYDUODCMNS-UHFFFAOYSA-N	cyclobutene	1-cyclobutene				cas	822-35-5;	;beilstein	635681;	;gmelin	100508;	;formula	C4H6
chebi:118951				2-fluoro-N-[(2R,3S,6S)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzamide		C1CCC(C1)(C2=CN(N=N2)CC[C@@H]3CC[C@@H]([C@@H](O3)CO)NC(=O)C4=CC=CC=C4F)O	C22H29FN4O4	432.489	InChI=1S/C22H29FN4O4/c23-17-6-2-1-5-16(17)21(29)24-18-8-7-15(31-19(18)14-28)9-12-27-13-20(25-26-27)22(30)10-3-4-11-22/h1-2,5-6,13,15,18-19,28,30H,3-4,7-12,14H2,(H,24,29)/t15-,18-,19-/m0/s1	RDGNRWNQTDLRBG-SNRMKQJTSA-N				lincs	LSM-30400;	;formula	C22H29FN4O4
chebi:91487				(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)-3-piperidinyl]methanone		353.456	COC1=C(C=C(C=C1)C(=O)C2CCCN(C2)CCC3=CC=CC=C3)OC	OSQKAQCOFUNQAK-UHFFFAOYSA-N	C22H27NO3	InChI=1S/C22H27NO3/c1-25-20-11-10-18(15-21(20)26-2)22(24)19-9-6-13-23(16-19)14-12-17-7-4-3-5-8-17/h3-5,7-8,10-11,15,19H,6,9,12-14,16H2,1-2H3		chebi:76224		lincs	LSM-1256;	;formula	C22H27NO3
chebi:48521				ximoprofen		ximoprofene	261.31630	C15H19NO3	ximoprofenum	4-(3-Hydroxyiminocyclohexyl)hydratropasaeure	CC(C(O)=O)c1ccc(cc1)C1CCCC(C1)=NO	InChI=1S/C15H19NO3/c1-10(15(17)18)11-5-7-12(8-6-11)13-3-2-4-14(9-13)16-19/h5-8,10,13,19H,2-4,9H2,1H3,(H,17,18)	2-{4-[3-(hydroxyimino)cyclohexyl]phenyl}propanoic acid	IQPPOXSMSDPZKU-UHFFFAOYSA-N	p-(3-oxocyclohexyl)hydratropic acid oxime	2-(4-(3-Hydroxyiminocyclohexyl)phenyl)propionsaeure	4-(3-(hydroxyimino)cyclohexyl)-alpha-methylbenzeneacetic acid	ximoprofen		chebi:24983	chebi:25384		cas	56187-89-4;	;patent	US3935255	DE2442910;	;beilstein	2389309;	;formula	C15H19NO3
chebi:69368				nipponogenin E		InChI=1S/C30H48O5/c1-25(17-31)12-14-30(24(34)35)15-13-28(4)19(20(30)16-25)6-7-22-26(2)10-9-23(33)27(3,18-32)21(26)8-11-29(22,28)5/h6,20-23,31-33H,7-18H2,1-5H3,(H,34,35)/t20-,21+,22+,23-,25+,26-,27-,28+,29+,30-/m0/s1	29-hydroxyhederagenin	(3beta)-3,23,29-trihydroxyolean-12-en-28-oic acid	C30H48O5	488.69910	LQETVSULLNKTKF-LYABJINESA-N	C[C@@]1(CO)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O		chebi:35868		pmid	23444041	21870831;	;formula	C30H48O5;	;reaxys	8744876
chebi:85264				potassium clavulanate		potassium (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate	237.25110	[K+].OC\\C=C1/O[C@@H]2CC(=O)N2[C@H]1C([O-])=O	InChI=1S/C8H9NO5.K/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;/h1,6-7,10H,2-3H2,(H,12,13);/q;+1/p-1/b4-1-;/t6-,7-;/m1./s1	Clavulanate potassium	C8H8KNO5	CVA	ABVRVIZBZKUTMK-JSYANWSFSA-M				wikipedia	Clavulanic_Acid;	;kegg	D02370;	;formula	C8H8KNO5;	;cas	61177-45-5;	;drugbank	DB00766;	;reaxys	4773605
chebi:92437				N-[(5-nitro-2-furanyl)methylideneamino]carbamic acid methyl ester		C7H7N3O5	InChI=1S/C7H7N3O5/c1-14-7(11)9-8-4-5-2-3-6(15-5)10(12)13/h2-4H,1H3,(H,9,11)	NUIDVSZQRVQJAJ-UHFFFAOYSA-N	213.148	COC(=O)NN=CC1=CC=C(O1)[N+](=O)[O-]				lincs	LSM-2542;	;formula	C7H7N3O5
chebi:88639				Ethylhexyl salicylate		Ethylhexyl salicylic acid	InChI=1S/C15H22O3/c1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3	250.334	2-ethylhexyl 2-hydroxybenzoate	CCCCC(CC)COC(C1=CC=CC=C1O)=O	FMRHJJZUHUTGKE-UHFFFAOYSA-N	C15H22O3		chebi:36054		hmdb	HMDB61839;	;pmid	14617432	18966155	18498482	24421258	16956469	20233542	18967342;	;formula	C15H22O3
chebi:113015				(2S)-2-[[oxo-[5-[oxo-(4-phenyl-1-piperazinyl)methyl]-1H-imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid tert-butyl ester		C28H33N5O4	503.594	CC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=C(NC=N2)C(=O)N3CCN(CC3)C4=CC=CC=C4	LEDSKCIDPIEJLN-QFIPXVFZSA-N	InChI=1S/C28H33N5O4/c1-28(2,3)37-27(36)22(18-20-10-6-4-7-11-20)31-25(34)23-24(30-19-29-23)26(35)33-16-14-32(15-17-33)21-12-8-5-9-13-21/h4-13,19,22H,14-18H2,1-3H3,(H,29,30)(H,31,34)/t22-/m0/s1				lincs	LSM-24425;	;formula	C28H33N5O4
chebi:126606				LSM-38169		396.525	C27H28N2O	NIENTQFCMZZASN-YHQISMHQSA-N	COC1=CC=CC=C1CN2[C@@H]3CNC[C@H]2C3C4=CC=C(C=C4)C=CC5=CC=CC=C5	InChI=1S/C27H28N2O/c1-30-26-10-6-5-9-23(26)19-29-24-17-28-18-25(29)27(24)22-15-13-21(14-16-22)12-11-20-7-3-2-4-8-20/h2-16,24-25,27-28H,17-19H2,1H3/t24-,25+,27?				lincs	LSM-38169;	;formula	C27H28N2O
chebi:69298				Swerilactone N		InChI=1S/C13H14O4/c1-8(14)7-12(15)10-3-2-4-11-9(10)5-6-17-13(11)16/h2-4,12,15H,5-7H2,1H3/t12-/m0/s1	5-[(1S)-1-hydroxy-3-oxobutyl]-3,4-dihydroisochromen-1-one	CC(=O)C[C@H](O)c1cccc2C(=O)OCCc12	C13H14O4	234.24790	JUHKDTASENLCRJ-LBPRGKRZSA-N				pmid	21823575;	;formula	C13H14O4
chebi:34367				biphenyl-4,4'-diol		4,4'-Biphenyldiol	VCCBEIPGXKNHFW-UHFFFAOYSA-N	4,4'-biphenol	[1,1'-biphenyl]-4,4'-diol	p,p'-biphenol	C12H10O2	p,p'-dihydroxybiphenyl	4,4'-Dihydroxybiphenyl	InChI=1S/C12H10O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H	C1=C(C=CC(C2=CC=C(C=C2)O)=C1)O	186.207	DOD	4,4'-dioxydiphenyl				wikipedia	4\,4%27-Biphenol;	;kegg	C14297;	;formula	C12H10O2;	;cas	92-88-6;	;pmid	22515182;	;reaxys	1908886
chebi:75739				(+)-taxifolin 3-O-beta-D-xylopyranoside		O[C@@H]1CO[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O	InChI=1S/C20H20O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17-26,28H,6H2/t12-,15+,17-,18-,19+,20+/m1/s1	UKSPRKDZNYSFRL-ARLBNVOWSA-N	C20H20O11	(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl beta-D-xylopyranoside	436.36620		chebi:48024	chebi:72730	chebi:38742	chebi:27926		reaxys	7732122;	;formula	C20H20O11
chebi:35914				methyl dec-2-ene-4,6,8-triynoate				chebi:35748		
chebi:18033		chebi:11576	chebi:19581	chebi:1100		2-formylphenylformamide		C8H7NO2	149.14672	PVIMSPYDDGDCTG-UHFFFAOYSA-N	[H]C(=O)Nc1ccccc1C([H])=O	2-Formylaminobenzaldehyde	InChI=1S/C8H7NO2/c10-5-7-3-1-2-4-8(7)9-6-11/h1-6H,(H,9,11)	2-formylphenylformamide		chebi:22698		kegg	C03574;	;formula	C8H7NO2
chebi:107972				5-(5-bromo-2-chlorophenyl)-3-pyridin-4-yl-1,2,4-oxadiazole		FUWIMUYDFFIVTF-UHFFFAOYSA-N	InChI=1S/C13H7BrClN3O/c14-9-1-2-11(15)10(7-9)13-17-12(18-19-13)8-3-5-16-6-4-8/h1-7H	336.571	C13H7BrClN3O	C1=CC(=C(C=C1Br)C2=NC(=NO2)C3=CC=NC=C3)Cl				lincs	LSM-19349;	;formula	C13H7BrClN3O
chebi:133445				saturated fatty acyl-L-carnitine		C8H14NO4R	a saturated fatty acyl-L-carnitine	C([C@@H](CC([O-])=O)OC(=O)*)[N+](C)(C)C	188.201		chebi:75659		formula	C8H14NO4R
chebi:69706				Nocapyrone F		InChI=1S/C11H14O2/c1-4-5-8(2)10-7-6-9(3)11(12)13-10/h5-7H,4H2,1-3H3/b8-5+	PBQULXLDQBOQEV-VMPITWQZSA-N	178.228	C11H14O2	(E)-3-methyl-6-(pent-2-en-2-yl)-2H-pyran-2-one	O1C(C(=CC=C1/C(=C/CC)/C)C)=O		chebi:75885		pmid	21958359;	;formula	C11H14O2
chebi:102165				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[oxo(2-pyrazinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenyl-1-piperazinyl)ethanone		495.572	LCHNJAZNAXXEPD-AWAHEQQVSA-N	C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)C3=NC=CN=C3)O)O[C@@H]1CC(=O)N4CCN(CC4)C5=CC=CC=C5	C26H33N5O5	InChI=1S/C26H33N5O5/c32-20-16-31(26(34)22-15-27-8-9-28-22)23-7-6-21(36-24(23)18-35-17-20)14-25(33)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-5,8-9,15,20-21,23-24,32H,6-7,10-14,16-18H2/t20-,21+,23+,24-/m1/s1				lincs	LSM-13524;	;formula	C26H33N5O5
chebi:99460				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		391.505	C21H33N3O4	AZDABJQXNZGANX-CLCXKQKWSA-N	InChI=1S/C21H33N3O4/c1-6-7-20(25)23-16-8-9-17-18(10-16)28-13-15(3)22-11-14(2)19(27-5)12-24(4)21(17)26/h8-10,14-15,19,22H,6-7,11-13H2,1-5H3,(H,23,25)/t14-,15-,19+/m1/s1	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN[C@@H](CO2)C)C)OC)C		chebi:24995		lincs	LSM-10839;	;formula	C21H33N3O4
chebi:61510				N-acetyl-L-2-aminoadipate 6-phosphate(3-)		(2S)-2-acetamido-6-oxo-6-(phosphonatooxy)hexanoate	280.14860	C8H11NO8P	N(2)-acetyl-L-aminoadipyl-delta-phosphate	ZSQUJRWIOUMROC-LURJTMIESA-K	N-acetyl-L-2-aminoadipate 6-phosphate trianion	N-acetyl-L-2-aminoadipate 6-phosphate	N(2)-acetyl-alpha-aminoadipyl-delta-phosphate	CC(=O)N[C@@H](CCCC(=O)OP([O-])([O-])=O)C([O-])=O	InChI=1S/C8H14NO8P/c1-5(10)9-6(8(12)13)3-2-4-7(11)17-18(14,15)16/h6H,2-4H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/p-3/t6-/m0/s1		chebi:59874		metacyc	N2ACETYL-ALPHA-NP;	;formula	C8H11NO8P
chebi:109712				4-oxido-3-(4-phenoxyphenyl)-4a,5,6,7,8,8a-hexahydroquinoxalin-1-ium 1-oxide		C20H20N2O3	QUQPREFMDUPVMG-UHFFFAOYSA-N	InChI=1S/C20H20N2O3/c23-21-14-20(22(24)19-9-5-4-8-18(19)21)15-10-12-17(13-11-15)25-16-6-2-1-3-7-16/h1-3,6-7,10-14,18-19H,4-5,8-9H2	336.385	C1CCC2C(C1)N(C(=C[N+]2=O)C3=CC=C(C=C3)OC4=CC=CC=C4)[O-]		chebi:35618		lincs	LSM-21140;	;formula	C20H20N2O3
chebi:81622				cis-4-(7-Hydroxtpyren-8-yl)-2-oxobut-3-enoate		OC(=O)C(=O)\\C=C/c1c(O)cc2ccc3cccc4ccc1c2c34	316.30690	InChI=1S/C20H12O4/c21-16(20(23)24)9-8-14-15-7-6-12-3-1-2-11-4-5-13(10-17(14)22)19(15)18(11)12/h1-10,22H,(H,23,24)/b9-8-	XDSTVDYTLSEQEM-HJWRWDBZSA-N	C20H12O4				kegg	C18271;	;formula	C20H12O4
chebi:130396				1-[(8S,9R,10R)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone		452.386	InChI=1S/C21H30BrN3O3/c22-17-5-3-16(4-6-17)21-18-13-24(7-1-2-8-25(18)19(21)15-26)20(27)14-23-9-11-28-12-10-23/h3-6,18-19,21,26H,1-2,7-15H2/t18-,19+,21-/m1/s1	C1CCN2[C@H](CN(C1)C(=O)CN3CCOCC3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)Br	C21H30BrN3O3	KXKKPFBBPZKNMX-SVFBPWRDSA-N				lincs	LSM-41945;	;formula	C21H30BrN3O3
chebi:8673				pyrimethamine		2,4-Diamino-5-chlorophenyl-6-ethylpyrimidine	Chloridyn	Primethamine	Ethylpyrimidine	pyrimethamine	pirimetamina	C12H13ClN4	CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1	5-(4'-Chlorophenyl)-2,4-diamino-6-ethylpyrimidine	CD	InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)	2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidine	5-(4-Chlorophenyl)-6-ethyl-2,4-pyrimidinediamine	Chloridine	2,4-Diamino-5-(p-chlorophenyl)-6-ethylpyrimidine	248.71100	Diaminopyritamin	5-(4-Chlorophenyl)-6-ethyl-2,4-diaminopyrimidine	5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine	WKSAUQYGYAYLPV-UHFFFAOYSA-N	pyrimethaminum				wikipedia	Pyrimethamine;	;beilstein	219864;	;lincs	LSM-3967;	;kegg	C07391	D00488;	;hmdb	HMDB14350;	;formula	C12H13ClN4;	;cas	58-14-0;	;drugbank	DB00205;	;pdbechem	CP6;	;pmid	12543697	19435820	3377143	11257045	11313656	16157660;	;reaxys	219864
chebi:110668				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C25H38N4O6	490.593	InChI=1S/C25H38N4O6/c1-17-13-29(24(31)15-28-8-10-34-11-9-28)18(2)16-35-22-12-20(26-19(3)30)6-7-21(22)25(32)27(4)14-23(17)33-5/h6-7,12,17-18,23H,8-11,13-16H2,1-5H3,(H,26,30)/t17-,18+,23-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN3CCOCC3	LEPGJAGERZQBIM-IXFSTUDKSA-N		chebi:24995		lincs	LSM-22113;	;formula	C25H38N4O6
chebi:2614				Alteichin		MTOHOIPTYJIUCH-KPOBHBOGSA-N	Alteichin	C20H14O6	InChI=1S/C20H14O6/c21-10-3-1-8-9-2-4-11(22)17-12(23)5-6-20(26,18(9)17)19-14(25)7-13(24)16(10)15(8)19/h1-6,14,19,21-22,25-26H,7H2/t14-,19+,20-/m0/s1	350.322	O[C@H]1CC(=O)c2c(O)ccc3-c4ccc(O)c5C(=O)C=C[C@@](O)([C@H]1c23)c45				cas	88899-62-1;	;kegg	C10295;	;knapsack	C00002790;	;formula	C20H14O6
chebi:71712				phosphatidylethanolamine 32:1 zwitterion		PE(32:1)	PE 32:1	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	phosphatidylethanolamine(32:1)	C37H72NO8P		chebi:64612		formula	C37H72NO8P
chebi:133435				S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine		N-acetyl-L-cysteine S-paracetamol conjugate	S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine	InChI=1S/C13H16N2O5S/c1-7(16)14-9-3-4-11(18)12(5-9)21-6-10(13(19)20)15-8(2)17/h3-5,10,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20)/t10-/m0/s1	DVPRQNKJGQEICH-JTQLQIEISA-N	paracetamol N-acetyl-L-cysteine conjugate	Acetaminophen mercapturate	N-acetyl-L-cysteine S-acetaminophen conjugate	acetaminophen mercapturic acid	N-Acetyl-S-(5-(acetylamino)-2-hydroxyphenyl)-L-cysteine	312.343	C13H16N2O5S	C=1(C=C(C=CC1O)NC(=O)C)SC[C@@H](C(O)=O)NC(=O)C	3-(N-acetyl-L-cystein-S-yl)acetaminophen	acetaminophen N-acetyl-L-cysteine conjugate		chebi:16385	chebi:47911	chebi:22160		cas	52372-86-8;	;pmid	1440617	6833497	7705777	2087153;	;formula	C13H16N2O5S;	;reaxys	8395991
chebi:107628				2-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione		COC1=CC=CC=C1N2CCN(CC2)CCN3C(=O)C4CCCCN4C3=O	YIBAHIUJRKGNMN-UHFFFAOYSA-N	InChI=1S/C20H28N4O3/c1-27-18-8-3-2-6-16(18)22-13-10-21(11-14-22)12-15-24-19(25)17-7-4-5-9-23(17)20(24)26/h2-3,6,8,17H,4-5,7,9-15H2,1H3	C20H28N4O3	372.462				lincs	LSM-18984;	;formula	C20H28N4O3
chebi:6863				semustine		247.72200	semustina	C10H18ClN3O2	1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea	1-(2-Chloroethyl)-1-([(4-methylcyclohexyl)amino]carbonyl)-2-oxohydrazine	semustinum	InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)	Methyl-CCNU	N-(2-Chloroethyl)-N'-(4-methylcyclohexyl)-N-nitrosourea	FVLVBPDQNARYJU-UHFFFAOYSA-N	semustine	1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea	CC1CCC(CC1)NC(=O)N(CCCl)N=O				wikipedia	Semustine;	;lincs	LSM-6714;	;kegg	D05822	C07640;	;formula	C10H18ClN3O2;	;cas	13909-09-6;	;pmid	7032289	22381771	3941685	2329971	19782419	23224642	6953997	6708984	7083244	6217886	23570586	21807073	22385186	21698685	922750	6353233	7306917	19537027;	;reaxys	2738961
chebi:112812				N-[4-(6-chloro-5-nitro-1H-benzimidazol-2-yl)phenyl]acetamide		InChI=1S/C15H11ClN4O3/c1-8(21)17-10-4-2-9(3-5-10)15-18-12-6-11(16)14(20(22)23)7-13(12)19-15/h2-7H,1H3,(H,17,21)(H,18,19)	330.726	QGFAAZRVTUPHHG-UHFFFAOYSA-N	C15H11ClN4O3	CC(=O)NC1=CC=C(C=C1)C2=NC3=CC(=C(C=C3N2)Cl)[N+](=O)[O-]				lincs	LSM-24222;	;formula	C15H11ClN4O3
chebi:7540				neurosporaxanthin		C35H46O2	all-trans-neurosporaxanthin	4'-apo-beta,psi-caroten-4'-oic acid	UGJYMKZYSUMAKJ-ZGMBEONKSA-N	CC(\\C=C\\C=C(C)\\C=C\\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	4'-apo-beta-caroten-4'-oic acid	498.73850	(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid	beta-apo-4'-carotenoic acid	InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+	all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid		chebi:25384		kegg	C08607;	;formula	C35H46O2;	;lipid_maps_instance	LMPR01070279;	;cas	2468-88-4;	;reaxys	2634134;	;metacyc	CPD-12930;	;knapsack	C00003781;	;pmid	18627463	21749649
chebi:126103				(2R)-2-[(4S,5R)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C27H37N3O4S/c1-21-17-30(22(2)20-31)35(32,33)27-14-13-23(12-9-15-28(3)4)16-25(27)34-26(21)19-29(5)18-24-10-7-6-8-11-24/h6-8,10-11,13-14,16,21-22,26,31H,15,17-20H2,1-5H3/t21-,22+,26-/m0/s1	C27H37N3O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC=CC=C3)[C@H](C)CO	JYSCHNUNWNBHFC-VRUMLPLGSA-N	499.667				lincs	LSM-37670;	;formula	C27H37N3O4S
chebi:15365		chebi:71414	chebi:2890	chebi:22188	chebi:40705	chebi:22203		acetylsalicylic acid		acide acetylsalicylique	2-acetoxybenzoic acid	Acetylsalicylic acid	acidum acetylsalicylicum	o-carboxyphenyl acetate	BSYNRYMUTXBXSQ-UHFFFAOYSA-N	2-(acetyloxy)benzoic acid	Aspirin	Azetylsalizylsaeure	Easprin	acido acetilsalicilico	o-acetoxybenzoic acid	InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)	Acetylsalicylsaeure	acide 2-(acetyloxy)benzoique	2-Acetoxybenzenecarboxylic acid	ASA	180.15740	Acetylsalicylate	2-(ACETYLOXY)BENZOIC ACID	CC(=O)Oc1ccccc1C(O)=O	salicylic acid acetate	C9H8O4	O-acetylsalicylic acid		chebi:47622	chebi:22723		wikipedia	Aspirin;	;lincs	LSM-5288;	;kegg	D00109	C01405;	;formula	C9H8O4;	;beilstein	779271;	;metacyc	CPD-524;	;pmid	15590729	15542410	14753751	22866967	11597554	1650428	11733186	11402787	18226435	445303	11203441	19706045	21699808	19386367	12852484	19010312	18335236;	;cas	50-78-2;	;pdbechem	AIN;	;hmdb	HMDB01879;	;gmelin	218864;	;drugbank	DB00945;	;reaxys	779271
chebi:29073		chebi:43473	chebi:21240	chebi:40892	chebi:2868		L-ascorbic acid		Ascorbinsaeure	L-Ascorbate	CIWBSHSKHKDKBQ-JLAZNSOCSA-N	E 300	E-300	L-threo-hex-2-enono-1,4-lactone	Ascorbicap	acidum ascorbinicum	ASCORBIC ACID	(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one	acide ascorbique	InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1	176.12410	acido ascorbico	C6H8O6	L-Ascorbic acid	E300	ascorbic acid	acidum ascorbicum	[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO	Vitamin C	Ascoltin	L-(+)-ascorbic acid	Ascorbic acid		chebi:22652		wikipedia	Ascorbic_Acid;	;pdbechem	ASC;	;kegg	C00072	D00018;	;formula	C6H8O6;	;cas	50-81-7;	;metacyc	ASCORBATE;	;knapsack	C00001179;	;reaxys	84272;	;beilstein	84272;	;hmdb	HMDB00044;	;gmelin	4087;	;drugbank	DB00126;	;pmid	19273781	19692922	9506998	18813862	17253561	491997	22770225	17636648	15949874	12569111
chebi:89810				N-acetyl-5-aminosalicylic acid		195.172	InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)	GEFDRROBUCULOD-UHFFFAOYSA-N	C9H9NO4	CC(=O)NC1=CC=C(O)C(=C1)C(O)=O	5-acetamido-2-hydroxybenzoic acid		chebi:22495		cas	51-59-2;	;hmdb	HMDB60602;	;pmid	21761941;	;formula	C9H9NO4
chebi:75415				methioninehydroxamic acid		CSCCC(N)C(=O)NO	methionine hydroxamate	N-hydroxymethioninamide	(+-)-methioninehydroxamic acid	HUPYBBFSQOFVSZ-UHFFFAOYSA-N	DL-methionine hydroxamate	164.22600	InChI=1S/C5H12N2O2S/c1-10-3-2-4(6)5(8)7-9/h4,9H,2-3,6H2,1H3,(H,7,8)	dl-methioninehydroxamic acid	C5H12N2O2S		chebi:24650		reaxys	2411852;	;formula	C5H12N2O2S
chebi:122755				N-[(5S,6S,9S)-8-[cyclobutyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide		InChI=1S/C26H34N4O6/c1-16-13-30(25(32)18-6-5-7-18)17(2)15-35-22-12-19(28-24(31)21-10-11-27-36-21)8-9-20(22)26(33)29(3)14-23(16)34-4/h8-12,16-18,23H,5-7,13-15H2,1-4H3,(H,28,31)/t16-,17-,23+/m0/s1	LEDDEFHCQXBYIL-HKARXFIJSA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCC4	C26H34N4O6	498.572		chebi:24995		lincs	LSM-34198;	;formula	C26H34N4O6
chebi:121218				N'-[2-[[4-ethyl-5-(2-furanyl)-1,2,4-triazol-3-yl]thio]-1-oxoethyl]-4-methoxybenzohydrazide		InChI=1S/C18H19N5O4S/c1-3-23-16(14-5-4-10-27-14)20-22-18(23)28-11-15(24)19-21-17(25)12-6-8-13(26-2)9-7-12/h4-10H,3,11H2,1-2H3,(H,19,24)(H,21,25)	401.441	C18H19N5O4S	RBIPFOIMBKDSBP-UHFFFAOYSA-N	CCN1C(=NN=C1SCC(=O)NNC(=O)C2=CC=C(C=C2)OC)C3=CC=CO3		chebi:22723		lincs	LSM-32661;	;formula	C18H19N5O4S
chebi:99911				(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-14-[(4-methylphenyl)sulfonylamino]-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		InChI=1S/C28H40N4O6S/c1-18(2)29-28(34)32-15-20(4)26(37-7)16-31(6)27(33)24-14-22(10-13-25(24)38-17-21(32)5)30-39(35,36)23-11-8-19(3)9-12-23/h8-14,18,20-21,26,30H,15-17H2,1-7H3,(H,29,34)/t20-,21-,26-/m0/s1	C28H40N4O6S	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	AEHXNEHGWHBDEN-WOVHNISZSA-N	560.708		chebi:24995		lincs	LSM-11290;	;formula	C28H40N4O6S
chebi:58366				deacetylcephalosporin C(1-)		372.37400	deacetylcephalosporin C anion	[H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O	deacetylcephalosporin C	C14H18N3O7S	XWCFYHBHOFBVIV-JWKOBGCHSA-M	InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/p-1/t7-,9-,12-/m1/s1	(6R,7R)-7-{[(5R)-5-azaniumyl-5-carboxylatopentanoyl]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate		chebi:52440		formula	C14H18N3O7S
chebi:38741				isoflavanones		C15O2R12	[*]c1c([*])c([*])c(c([*])c1[*])C1([*])C(=O)c2c([*])c([*])c([*])c([*])c2OC1([*])[*]	212.15930		chebi:3992		formula	C15O2R12
chebi:18515				(1S,2S,4R)-limonene-1,2-diol		(1S,2S,4R)-4-isopropenyl-1-methylcyclohexane-1,2-diol	(1S,2S,4R)-limonene-1,2-diol	170.24872	(1S,2S,4R)-Limonene-1,2-diol	WKZWTZTZWGWEGE-UTLUCORTSA-N	InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1	(1S,2S,4R)-menth-8-ene-1,2-diol	C10H18O2	CC(=C)[C@@H]1CC[C@](C)(O)[C@@H](O)C1	(1S,2S,4R)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol	(1S,2S,4R)-Menth-8-ene-1,2-diol		chebi:17219		beilstein	2325340;	;um-bbd_compid	c0673;	;kegg	C07276;	;formula	C10H18O2;	;lipid_maps_instance	LMPR0102090016
chebi:103566				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		C27H34N2O7S	MPXYHEQTTLDTMZ-BQGNDZODSA-N	530.635	InChI=1S/C27H34N2O7S/c1-34-19-8-5-9-21(13-19)37(32,33)29-18-10-11-24-22(12-18)23-14-20(35-25(16-30)27(23)36-24)15-26(31)28-17-6-3-2-4-7-17/h5,8-13,17,20,23,25,27,29-30H,2-4,6-7,14-16H2,1H3,(H,28,31)/t20-,23-,25-,27+/m1/s1	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NC5CCCCC5		chebi:35358		lincs	LSM-14910;	;formula	C27H34N2O7S
chebi:52799				ATTO 590 meta-isomer(1+)		InChI=1S/C37H38N2O5/c1-9-38-29-16-31-27(14-24(29)20(3)18-36(38,5)6)33(23-12-11-22(34(40)41)13-26(23)35(42)43)28-15-25-21(4)19-37(7,8)39(10-2)30(25)17-32(28)44-31/h11-19H,9-10H2,1-8H3,(H-,40,41,42,43)/p+1	USDJZBOGKDODDO-UHFFFAOYSA-O	591.71600	C37H39N2O5	6-(2,4-dicarboxyphenyl)-1,11-diethyl-2,2,4,8,10,10-hexamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium	CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1ccc(cc1C(O)=O)C(O)=O		chebi:35692		formula	C37H39N2O5
chebi:93857				N-(7-methyl-2,5-dioxo-4,4a,6,10b-tetrahydro-3H-pyrano[3,2-c]quinolin-3-yl)propanamide		C16H18N2O4	CCC(=O)NC1CC2C(C3=C(C(=CC=C3)C)NC2=O)OC1=O	302.326	PLYNMYXRDBMNTN-UHFFFAOYSA-N	InChI=1S/C16H18N2O4/c1-3-12(19)17-11-7-10-14(22-16(11)21)9-6-4-5-8(2)13(9)18-15(10)20/h4-6,10-11,14H,3,7H2,1-2H3,(H,17,19)(H,18,20)				lincs	LSM-4420;	;formula	C16H18N2O4
chebi:31186				alfacalcidol		400.63710	CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C	alfacalcidol	1alpha-hydroxy-vitamin D3	9,10-secocholesta-5,7,10(19)-triene-1alpha,3beta-diol	(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3-diol	Alsiodol	OFHCOWSQAMBJIW-AVJTYSNKSA-N	alfacalcidolum	1alpha-hydroxyvitamin D3	InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1	C27H44O2	1alpha-hydroxycholecalciferol	(5Z,7E)-9,10-seco-5,7,10(19)-cholestatrien-1alpha,3beta-diol				kegg	D01518;	;hmdb	HMDB15504;	;formula	C27H44O2;	;cas	41294-56-8;	;drugbank	DB01436;	;reaxys	2064794;	;pmid	24119718	22527138	24414552	17438884	22607568	20827552	17668216
chebi:81943				Quizalofop		C17H13ClN2O4	InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)	ABOOPXYCKNFDNJ-UHFFFAOYSA-N	CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(O)=O	344.74900		chebi:35618		cas	76578-12-6;	;kegg	C18763;	;formula	C17H13ClN2O4
chebi:84439				1-oleoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol		1-(9Z-octadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol	DAG(18:1/22:6)	DAG(18:1w9/22:6w3)	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	DG(18:1/22:6)	C43H70O5	DAG(40:7)	DG(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	Diacylglycerol(18:1/22:6)	DG(18:1/22:6/0:0)	DAG(18:1n9/22:6n3)	Diacylglycerol(18:1n9/22:6n3)	(2S)-1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	Diacylglycerol(18:1w9/22:6w3)	DG(18:1n9/22:6n3)	ZILMKERHGSKQBG-PNCFOYGISA-N	InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,32,34,41,44H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-40H2,1-2H3/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-/t41-/m0/s1	667.01290	DG(18:1w9/22:6w3)		chebi:17815		hmdb	HMDB07237;	;formula	C43H70O5;	;lipid_maps_instance	LMGL02010225
chebi:122622				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C28H38N4O4	DKSPUDZDLBRLRD-DYLHXGEVSA-N	494.627	InChI=1S/C28H38N4O4/c1-19-15-32(16-23-10-5-6-13-29-23)20(2)18-36-25-12-11-22(30-27(33)21-8-7-9-21)14-24(25)28(34)31(3)17-26(19)35-4/h5-6,10-14,19-21,26H,7-9,15-18H2,1-4H3,(H,30,33)/t19-,20-,26-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4		chebi:24995		lincs	LSM-34065;	;formula	C28H38N4O4
chebi:30149				borane		borane	UORVGPXVDQYIDP-UHFFFAOYSA-N	[BH3]	borane(3)	InChI=1S/BH3/h1H3	trihydridoboron	[H]B([H])[H]	boron trihydride	BH3	13.83482				cas	13283-31-3;	;gmelin	44;	;reaxys	3535005;	;formula	BH3
chebi:39484				(S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide		OEVYDSSAPNIURZ-AEFFLSMTSA-N	355.40610	C20H22FN3O2	(S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE	N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)Cc1ccccc1F	InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1	(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide				drugbank	DB04578;	;pdbechem	008;	;formula	C20H22FN3O2
chebi:72041				phosphatidylserine 28:5(1-)		C34H55NO10P	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS(28:5)	PS 28:5	668.7750	phosphatidylserine(28:5)		chebi:57262		formula	C34H55NO10P
chebi:6778				Mesembrine		COc1ccc(cc1OC)[C@]12CCN(C)[C@H]1CC(=O)CC2	Mesembrine	InChI=1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3/t16-,17-/m0/s1	289.370	C17H23NO3	DAHIQPJTGIHDGO-IRXDYDNUSA-N				cas	24880-43-1;	;kegg	C09224;	;knapsack	C00001749;	;formula	C17H23NO3
chebi:38186				isonicotinate				chebi:38181		formula	
chebi:72376				phosphatidylserine 46:1(1-)		phosphatidylserine(46:1)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS(46:1)	C52H99NO10P	PS 46:1	929.3221		chebi:57262		formula	C52H99NO10P
chebi:64232				(3S,6R)-6-isopropenyl-3-methyloxepan-2-one		BBKYOZJVRPOMGL-IUCAKERBSA-N	(3S,6R)-3-methyl-6-(prop-1-en-2-yl)oxepan-2-one	C[C@H]1CC[C@@H](COC1=O)C(C)=C	168.23280	C10H16O2	InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1	(3S,6S)-6-isopropenyl-3-methyloxepan-2-one		chebi:64229		kegg	C11418;	;reaxys	11141199;	;formula	C10H16O2;	;metacyc	CPD-10069
chebi:132526				1-O-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		328.011	C9H14O9PR2	O(P(=O)(OC[C@H](CO)O)[O-])C[C@H](OC(=O)*)CO/C=C\\*		chebi:132532		formula	C9H14O9PR2
chebi:91798				N-(1-hydroxybutan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide		CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C	InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)	C20H25N3O2	UNBRKDKAWYKMIV-UHFFFAOYSA-N	339.432				lincs	LSM-1695;	;formula	C20H25N3O2
chebi:3489				cefmetazole		cefmetazolum	cefmetazole	[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C(O)=O	InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1	C15H17N7O5S3	cefmetazolo	471.53400	(6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	SNBUBQHDYVFSQF-HIFRSBDPSA-N	6beta-{[(cyanomethyl)sulfanyl]acetamido}-6alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylic acid		chebi:23066		wikipedia	Cefmetazole;	;beilstein	5406306;	;lincs	LSM-5594;	;kegg	C08103	D00910;	;formula	C15H17N7O5S3;	;cas	56796-20-4;	;drugbank	DB00274;	;pmid	23140947	23705013	8452349	10109799	2416589
chebi:63927				cinidon ethyl		ethyl (2Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)phenyl]prop-2-enoate	CCOC(=O)C(\\Cl)=C\\c1cc(ccc1Cl)N1C(=O)C2=C(CCCC2)C1=O	ethyl (2Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)phenyl]acrylate	C19H17Cl2NO4	394.24900	InChI=1S/C19H17Cl2NO4/c1-2-26-19(25)16(21)10-11-9-12(7-8-15(11)20)22-17(23)13-5-3-4-6-14(13)18(22)24/h7-10H,2-6H2,1H3/b16-10-	cinidon-ethyl	NNKKTZOEKDFTBU-YBEGLDIGSA-N		chebi:23990		cas	132057-06-8	142891-20-1;	;patent	US5062884	DE3603789;	;reaxys	8446817;	;formula	C19H17Cl2NO4
chebi:61637				N,S-isopropylidene-D-penicillamine		InChI=1S/C8H15NO2S/c1-7(2)5(6(10)11)9-8(3,4)12-7/h5,9H,1-4H3,(H,10,11)/t5-/m0/s1	ILJCRVOHKUEEIW-YFKPBYRVSA-N	CC1(C)N[C@@H](C(O)=O)C(C)(C)S1	(S)-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carboxylic acid	189.27500	(4S)-2,2,5,5-tetramethyl-1,3-thiazolidine-4-carboxylic acid	C8H15NO2S		chebi:48875		cas	29041-38-1;	;pmid	11853687	11746950;	;formula	C8H15NO2S;	;reaxys	82303
chebi:73683				6''-O-carbamoylkanamycin A		PRWQRPNQDIKFBR-NOAMYHISSA-N	NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](COC(N)=O)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C19H37N5O12/c20-2-6-10(26)12(28)13(29)18(33-6)36-16-5(22)1-4(21)15(14(16)30)35-17-11(27)8(23)9(25)7(34-17)3-32-19(24)31/h4-18,25-30H,1-3,20-23H2,(H2,24,31)/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1	(1S,2R,3R,4S,6R)-4,6-diamino-3-[(6-amino-6-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 3-amino-6-O-carbamoyl-3-deoxy-alpha-D-glucopyranoside	C19H37N5O12	527.52340		chebi:73684		reaxys	22510920;	;formula	C19H37N5O12
chebi:93211				LSM-3544		C24H25N3O3	XWBJKKIHTRCECR-IRLDBZIGSA-N	InChI=1S/C24H25N3O3/c1-3-4-13-26-23(28)20-14-18-17-7-5-6-8-19(17)25-21(18)22(27(20)24(26)29)15-9-11-16(30-2)12-10-15/h5-12,20,22,25H,3-4,13-14H2,1-2H3/t20-,22+/m1/s1	CCCCN1C(=O)[C@H]2CC3=C([C@@H](N2C1=O)C4=CC=C(C=C4)OC)NC5=CC=CC=C35	403.475				lincs	LSM-3544;	;formula	C24H25N3O3
chebi:122014				4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylanilino)-sulfanylidenemethyl]amino]methyl]benzoic acid		InChI=1S/C25H26N2O4S/c1-17-4-11-21(12-5-17)26-25(32)27(15-18-6-9-20(10-7-18)24(28)29)16-19-8-13-22(30-2)23(14-19)31-3/h4-14H,15-16H2,1-3H3,(H,26,32)(H,28,29)	CC1=CC=C(C=C1)NC(=S)N(CC2=CC=C(C=C2)C(=O)O)CC3=CC(=C(C=C3)OC)OC	C25H26N2O4S	450.552	YXXZISODYHJJAV-UHFFFAOYSA-N				lincs	LSM-33457;	;formula	C25H26N2O4S
chebi:8732				Quinupristin		InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35?,37-,38+,39?,40+,43-,44+,45+/m1/s1	WTHRRGMBUAHGNI-MJWHERSYSA-N	CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)C2CC(=O)C(CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(cc2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1	C53H67N9O10S	1022.221	Quinupristin		chebi:35213		cas	120138-50-3;	;kegg	D00852	C08032;	;formula	C53H67N9O10S
chebi:16740		chebi:27037		trans-cyclohexa-3,5-diene-1,2-diol		112.12652	trans-1,2-dihydrobenzene-1,2-diol	C6H8O2	rel-(1R,2R)-cyclohexa-3,5-diene-1,2-diol		chebi:18887		beilstein	3195290;	;gmelin	1866786;	;formula	C6H8O2
chebi:286				(L-Seryl)adenylate		(L-Seryl)adenylate	434.299	UVSYURUCZPPUQD-VQPBACBFSA-N	InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/t5-,6-,8-,9-,12-/m1/s1	L-Seryl-adenylate	C13H21N6O9P	N[C@H](CO)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12		chebi:25384		kegg	C05820;	;formula	C13H21N6O9P
chebi:62981				4-hydroxy-L-prolinate		InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/p-1/t3?,4-/m0/s1	OC1CN[C@@H](C1)C([O-])=O	130.12190	PMMYEEVYMWASQN-BKLSDQPFSA-M	4-hydroxy-L-proline anion	(2S)-4-hydroxypyrrolidine-2-carboxylate	C5H8NO3		chebi:59814	chebi:62978		reaxys	4742919;	;formula	C5H8NO3
chebi:16264		chebi:13456	chebi:13473	chebi:13475	chebi:13476	chebi:22115	chebi:46243	chebi:9823		UDP-N-acetyl-alpha-D-glucosamine		LFTYTUAZOPRMMI-CFRASDGPSA-N	UDP-N-acetyl-D-glucosamine	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	UDP-N-acetylglucosamine	C17H27N3O17P2	URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE	InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1	607.35370	uridine 5'-[3-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl) dihydrogen diphosphate]	(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)	UDP-GlcNAc		chebi:35262		pdbechem	UD1;	;kegg	C00043	G10610;	;hmdb	HMDB00290;	;formula	C17H27N3O17P2;	;cas	528-04-1;	;pmid	22887999	22901411	22825354	21627825;	;knapsack	C00019358;	;reaxys	78982
chebi:57315				(R)-3-hydroxybutanoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	849.59200	C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C25H38N7O18P3S	InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14-,18-,19-,20+,24-/m1/s1	(3R)-hydroxybutanoyl-CoA	QHHKKMYHDBRONY-WZZMXTMRSA-J		chebi:58342		formula	C25H38N7O18P3S
chebi:74060				His-Val		L-His-L-Val	histidylvaline	HV	VLDVBZICYBVQHB-IUCAKERBSA-N	Histidinyl-Valine	CC(C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O	254.28560	L-histidyl-L-valine	C11H18N4O3	InChI=1S/C11H18N4O3/c1-6(2)9(11(17)18)15-10(16)8(12)3-7-4-13-5-14-7/h4-6,8-9H,3,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t8-,9-/m0/s1		chebi:46761		hmdb	HMDB28898;	;reaxys	14670065;	;formula	C11H18N4O3
chebi:20699				6-amino-2-hydroxychromene-2-carboxylate		6-amino-2-hydroxychromene-2-carboxylate		chebi:38674		um-bbd_compid	c0758;	;formula	
chebi:29323		chebi:6868	chebi:13273		methylazoxymethanol		C2H6N2O2	(methyl-ONN-azoxy)methanol	Methylazoxymethanol	BJNBRIBHKLJMAG-ARJAWSKDSA-N	C\\[N+]([O-])=N\\CO	90.08132	InChI=1S/C2H6N2O2/c1-4(6)3-2-5/h5H,2H2,1H3/b4-3-	CH3-N(O)=N-CH2OH				cas	590-96-5;	;kegg	C02390;	;formula	C2H6N2O2
chebi:81955				Cycloate		C11H21NOS	215.35600	CCSC(=O)N(CC)C1CCCCC1	InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3	DFCAFRGABIXSDS-UHFFFAOYSA-N		chebi:17062		cas	1134-23-2;	;kegg	C18780;	;formula	C11H21NOS
chebi:80632				(13Z,16Z)-Docosadi-13,16-enoyl-CoA		1086.07100	ZLXWEKYVHIYDIY-HNHLYTFDSA-N	C43H74N7O17P3S	CCCCC\\C=C/C\\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C43H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,30-32,36-38,42,53-54H,4-7,10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-/t32-,36-,37-,38?,42-/m1/s1				kegg	C16645;	;formula	C43H74N7O17P3S
chebi:66387				microclavatin		(1R,2E,5E,7R,9R,12S,15S)-3,7,12,16,16-pentamethyl-8-oxatricyclo[13.1.0.0(7,9)]hexadeca-2,5-diene-4,10-dione	C20H28O3	XMAKUNDAGAVHGP-XWUHLNSPSA-N	InChI=1S/C20H28O3/c1-12-6-7-14-15(19(14,3)4)11-13(2)16(21)8-9-20(5)18(23-20)17(22)10-12/h8-9,11-12,14-15,18H,6-7,10H2,1-5H3/b9-8+,13-11+/t12-,14-,15+,18-,20+/m0/s1	316.43450	[H][C@@]12O[C@]1(C)\\C=C\\C(=O)\\C(C)=C\\[C@]1([H])[C@]([H])(CC[C@H](C)CC2=O)C1(C)C		chebi:32955	chebi:51689		pmid	16038555;	;formula	C20H28O3;	;reaxys	15769435
chebi:52019				dicloxacillin sodium monohydrate		[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C([O-])=O	Dicloxacillin sodium	Dicloxacillin sodium salt hydrate	C19H18Cl2N3NaO6S	Dicloxacillin sodium hydrate	510.32300	SIGZQNJITOWQEF-VICXVTCVSA-M	Dicloxacillin sodium monohydrate	sodium 6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylate--water (1/1)	sodium (2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate	InChI=1S/C19H17Cl2N3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1	C19H16Cl2N3O5S.Na.H2O				cas	13412-64-1;	;kegg	C13756	D02137;	;formula	C19H16Cl2N3O5S.Na.H2O	C19H18Cl2N3NaO6S
chebi:120337				2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		417.499	C22H31N3O5	InChI=1S/C22H31N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-8,16,18-20,26H,9-15H2,1H3,(H,23,27)(H,24,28)/t16-,18+,19+,20-/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	NQVHKOMHSOOYQX-BTHPGYMESA-N		chebi:22475		lincs	LSM-31780;	;formula	C22H31N3O5
chebi:121843				N-(3-acetylphenyl)-5-(3-methyl-5-isoxazolyl)-2-thiophenesulfonamide		YMQPEWCAKBIUCC-UHFFFAOYSA-N	362.426	InChI=1S/C16H14N2O4S2/c1-10-8-14(22-17-10)15-6-7-16(23-15)24(20,21)18-13-5-3-4-12(9-13)11(2)19/h3-9,18H,1-2H3	CC1=NOC(=C1)C2=CC=C(S2)S(=O)(=O)NC3=CC=CC(=C3)C(=O)C	C16H14N2O4S2		chebi:76224		lincs	LSM-33286;	;formula	C16H14N2O4S2
chebi:119548				LSM-30995		LVQXARYEWHFWNX-YHGPEZAFSA-N	InChI=1S/C31H33N3O6/c1-20-16-34(21(2)18-35)31(37)25-13-23(10-9-22-7-5-4-6-8-22)15-32-29(25)40-28(20)17-33(3)30(36)24-11-12-26-27(14-24)39-19-38-26/h4-15,20-21,28,35H,16-19H2,1-3H3/t20-,21-,28+/m0/s1	C31H33N3O6	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC4=C(C=C3)OCO4)C=CC5=CC=CC=C5)[C@@H](C)CO	543.611				lincs	LSM-30995;	;formula	C31H33N3O6
chebi:109011				1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenylpiperazine		QTEQGCVJXJVIAE-UHFFFAOYSA-N	InChI=1S/C17H16F3N3O4S/c18-17(19,20)28(26,27)14-6-7-15(16(12-14)23(24)25)22-10-8-21(9-11-22)13-4-2-1-3-5-13/h1-7,12H,8-11H2	415.389	C1CN(CCN1C2=CC=CC=C2)C3=C(C=C(C=C3)S(=O)(=O)C(F)(F)F)[N+](=O)[O-]	C17H16F3N3O4S				lincs	LSM-20409;	;formula	C17H16F3N3O4S
chebi:95521				(2R,3S)-8-(2-benzofuranyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC4=CC=CC=C4O3)O[C@H]1CN(C)CC5=CC=NC=C5)[C@H](C)CO	InChI=1S/C29H32N4O4/c1-19-15-33(20(2)18-34)29(35)24-12-23(26-13-22-6-4-5-7-25(22)36-26)14-31-28(24)37-27(19)17-32(3)16-21-8-10-30-11-9-21/h4-14,19-20,27,34H,15-18H2,1-3H3/t19-,20+,27-/m0/s1	VOAUTKMIJYSDGQ-VKIDHGPPSA-N	C29H32N4O4	500.590				lincs	LSM-6900;	;formula	C29H32N4O4
chebi:3393				carbenicillin		carbenicilina	(2S,5R,6R)-6-{[carboxy(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	alpha-carboxybenzylpencillin	N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-2-phenylmalonamic acid	carboxybenzylpenicillin	carbenicillinum	CBPC	carbenicillin	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)c1ccccc1)C(O)=O	FPPNZSSZRUTDAP-UWFZAAFLSA-N	InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1	C17H18N2O6S	carbenicilline	378.40070	alpha-phenyl(carboxymethylpenicillin)	6beta-(2-carboxy-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylic acid		chebi:17334		wikipedia	Carbenicillin;	;cas	4697-36-3;	;kegg	D07614	C06869;	;hmdb	HMDB14717;	;formula	C17H18N2O6S;	;drugbank	DB00578;	;beilstein	1230663;	;patent	US3142673;	;pmid	6176550	22648337	12569987;	;reaxys	1230663
chebi:33057				s-indacene		s-indacene	InChI=1S/C12H8/c1-3-9-7-11-5-2-6-12(11)8-10(9)4-1/h1-8H	C12H8	152.19192	s-Indazen	WEMQMWWWCBYPOV-UHFFFAOYSA-N	C1=Cc2cc3=CC=Cc3cc2=C1		chebi:51118		beilstein	1925810;	;gmelin	1782588;	;formula	C12H8;	;reaxys	1925810
chebi:127972				N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	QAVYVNAGSVFDOJ-BCWKHWSNSA-N	C36H45Cl2N5O5	698.680	InChI=1S/C36H45Cl2N5O5/c1-23-19-43(24(2)22-44)36(47)27-18-26(40-34(45)11-5-4-6-12-35(46)41-31-10-8-7-9-30(31)39)14-16-32(27)48-33(23)21-42(3)20-25-13-15-28(37)29(38)17-25/h7-10,13-18,23-24,33,44H,4-6,11-12,19-22,39H2,1-3H3,(H,40,45)(H,41,46)/t23-,24+,33+/m0/s1				lincs	LSM-39528;	;formula	C36H45Cl2N5O5
chebi:39900				N-[(5-methylisoxazol-3-yl)carbonyl]alanyl-L-valyl-N(1)-((1R,2Z)-4-(benzyloxy)-4-oxo-1-\{[(3R)-2-oxopyrrolidin-3-yl]methyl\}but-2-enyl)-L-leucinamide		N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE	680.79126	InChI=1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12+/t23-,25-,26+,27-,30-/m0/s1	IDBWWEGDLCFCTD-VNEMRZQUSA-N	N-[(5-methylisoxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N-[(1S,2E)-4-(benzyloxy)-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}but-2-en-1-yl]-L-leucinamide	[H]N1C(=O)[C@@]([H])(C([H])([H])C1([H])[H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)c1noc(c1[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(\\[H])=C(/[H])C(=O)OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	C35H48N6O8		chebi:74223	chebi:47923		pdbechem	3IH;	;formula	C35H48N6O8
chebi:79227				bhas#16		InChI=1S/C16H30O7/c1-10(6-4-3-5-7-12(17)8-15(20)21)22-16-14(19)9-13(18)11(2)23-16/h10-14,16-19H,3-9H2,1-2H3,(H,20,21)/t10-,11+,12-,13-,14-,16-/m1/s1	3R-hydroxy-9R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-decanoic acid	C[C@H](CCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	(3R,9R)-9-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxydecanoic acid	XLKCBPRCWUMKHY-NVWMEEMDSA-N	334.40520	C16H30O7		chebi:61355	chebi:25384		smid	bhas%2316%0D;	;cas	1355682-50-6;	;reaxys	22233407;	;formula	C16H30O7;	;pmid	22239548
chebi:62554				fumonisin B1(3-)		CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC([O-])=O)C([O-])=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC([O-])=O)C([O-])=O	718.80610	C34H56NO15	UVBUBMSSQKOIBE-DSLOAKGESA-K	fumonisin B1	(2R,2'R)-2,2'-{[(5R,6R,7S,9S,11R,16R,18S,19S)-19-ammonio-11,16,18-trihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioate	InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/p-3/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1		chebi:35754		pmid	19922747;	;formula	C34H56NO15;	;metacyc	CPD-13181
chebi:77135				3-sulfolactaldehyde(1-)		OC(CS([O-])(=O)=O)C=O	C3H5O5S	153.13400	InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h1,3,5H,2H2,(H,6,7,8)/p-1	3-sulfolactaldehyde	GVEIZEMJOBQMCQ-UHFFFAOYSA-M	2-hydroxy-3-oxopropane-1-sulfonate		chebi:33554		pmid	24463506;	;formula	C3H5O5S;	;metacyc	CPD-16503
chebi:88199				Chrome fast yellow 8GL(2-)		426.358	C1=2C(=C(C=C3C(N(C(C(=CC=C1)C23)=O)C=4C=CC(=C(C4)C(=O)[O-])O)=O)S([O-])(=O)=O)N	C19H10N2O8S	InChI=1S/C19H12N2O8S/c20-16-9-2-1-3-10-15(9)12(7-14(16)30(27,28)29)18(24)21(17(10)23)8-4-5-13(22)11(6-8)19(25)26/h1-7,22H,20H2,(H,25,26)(H,27,28,29)/p-2	YJRPOOSSHYJYMO-UHFFFAOYSA-L	Chrome fast yellow 8GL dianion	5-(6-amino-1,3-dioxo-5-sulfonato-1H-benzo[de]isoquinolin-2(3H)-yl)-2-hydroxybenzoate		chebi:33554	chebi:25388		formula	C19H10N2O8S
chebi:123852				N-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		KOPUKDVKYXJRIR-XZSZPMDUSA-N	602.806	InChI=1S/C33H54N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24-,25-,30-/m0/s1	C33H54N4O6	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3		chebi:24995		lincs	LSM-35294;	;formula	C33H54N4O6
chebi:75737				(R,R)-tramadol(1+)		[(1R,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanaminium	C16H26NO2	(+)-tramadol(1+)	264.38310	InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/p+1/t14-,16+/m1/s1	COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1C[NH+](C)C	TVYLLZQTGLZFBW-ZBFHGGJFSA-O				formula	C16H26NO2
chebi:133031				gamma-Glu-Gly(1-)		C7H11N2O5	[NH3+][C@H](C([O-])=O)CCC(=O)NCC(=O)[O-]	InChI=1S/C7H12N2O5/c8-4(7(13)14)1-2-5(10)9-3-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)/p-1/t4-/m0/s1	gamma-L-Glu-Gly(1-)	L-gamma-glutamylglycine(1-)	203.173	L-gamma-Glu-Gly(1-)	ACIJGUBIMXQCMF-BYPYZUCNSA-M	(2S)-2-azaniumyl-5-[(carboxylatomethyl)amino]-5-oxopentanoate				formula	C7H11N2O5
chebi:116512				2,5-dimethyl-N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(2-naphthalenylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]-3-pyrazolecarboxamide		InChI=1S/C30H32N4O2/c1-19-16-26(34(4)33-19)29(36)32-27(22-11-6-5-7-12-22)30(3)18-25(30)20(2)28(35)31-24-15-14-21-10-8-9-13-23(21)17-24/h5-17,20,25,27H,18H2,1-4H3,(H,31,35)(H,32,36)/t20-,25-,27-,30+/m1/s1	480.602	CC1=NN(C(=C1)C(=O)N[C@H](C2=CC=CC=C2)[C@]3(C[C@@H]3[C@@H](C)C(=O)NC4=CC5=CC=CC=C5C=C4)C)C	C30H32N4O2	XFQNPVRVZXSQSI-IQURWINISA-N				lincs	LSM-27966;	;formula	C30H32N4O2
chebi:117587				2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C22H31N3O5/c1-25(2)11-21(28)24-14-5-6-18-16(7-14)17-8-15(29-19(12-26)22(17)30-18)9-20(27)23-10-13-3-4-13/h5-7,13,15,17,19,22,26H,3-4,8-12H2,1-2H3,(H,23,27)(H,24,28)/t15-,17-,19-,22+/m1/s1	417.499	C22H31N3O5	POXOUGQYINQDTJ-AWGCWCAXSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4CC4		chebi:22475		lincs	LSM-29036;	;formula	C22H31N3O5
chebi:79793				6alpha-Hydroxycortisol		C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO	GNFTWPCIRXSCQF-HVIRSNARSA-N	C21H30O6	378.45930	6alpha,11beta,17,21-Tetrahydroxypregn-4-ene-3,20-dione	InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1				cas	2242-98-0;	;kegg	C15291;	;formula	C21H30O6
chebi:102126				N-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		484.589	C26H36N4O5	InChI=1S/C26H36N4O5/c1-16-12-30(13-19-6-7-19)17(2)15-34-23-9-8-20(27-25(31)22-10-18(3)35-28-22)11-21(23)26(32)29(4)14-24(16)33-5/h8-11,16-17,19,24H,6-7,12-15H2,1-5H3,(H,27,31)/t16-,17+,24-/m0/s1	VFFXTZRIOLHXNX-SRGWNRLKSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4		chebi:24995		lincs	LSM-13486;	;formula	C26H36N4O5
chebi:32337				dTDP-beta-D-mycarose		C17H28N2O14P2	dTDP-beta-D-mycarose	InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/t9-,10+,11-,12-,13-,14-,17+/m1/s1	C[C@H]1O[C@@H](C[C@](C)(O)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	WILFWCJMOXHLEQ-RUJHFGLSSA-N	546.357				kegg	C12444;	;formula	C17H28N2O14P2
chebi:50785				ethynodiol		17alpha-Ethynyl-19-norandrost-4-ene-3beta,17beta-diol	Ethinodiol	17alpha-ethynylestr-4-ene-3beta,17beta-diol	C20H28O2	[H][C@]12CC[C@H](O)C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])CC[C@@]2(O)C#C	(3beta,17beta)-17-ethynylestr-4-ene-3,17-diol	Aethynodiolum	etynodiolum	JYILPERKVHXLNF-QMNUTNMBSA-N	(3beta,17alpha)-19-Norpregn-4-en-20-yne-3,17-diol	etynodiol	InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,14-18,21-22H,4-11H2,2H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1	etinodiol	300.43512		chebi:36836	chebi:73477		cas	1231-93-2;	;patent	US3176013	US2843609;	;kegg	D07939;	;beilstein	1997765;	;formula	C20H28O2
chebi:119858				3-(1-phthalazinylhydrazo)-2-indolone		NRYLPYSKDPTGSJ-UHFFFAOYSA-N	C1=CC=C2C(=C1)C=NN=C2NNC3=C4C=CC=CC4=NC3=O	C16H11N5O	289.292	InChI=1S/C16H11N5O/c22-16-14(12-7-3-4-8-13(12)18-16)19-21-15-11-6-2-1-5-10(11)9-17-20-15/h1-9H,(H,20,21)(H,18,19,22)				lincs	LSM-31302;	;formula	C16H11N5O
chebi:123528				2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-(2-pyridinylmethyl)acetamide		COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3=CC=CC=N3	428.482	InChI=1S/C22H28N4O5/c1-30-17-7-5-15(6-8-17)25-22(29)26-19-10-9-18(31-20(19)14-27)12-21(28)24-13-16-4-2-3-11-23-16/h2-8,11,18-20,27H,9-10,12-14H2,1H3,(H,24,28)(H2,25,26,29)/t18-,19-,20-/m0/s1	C22H28N4O5	GEVYJHFWGQLEQA-UFYCRDLUSA-N				lincs	LSM-34970;	;formula	C22H28N4O5
chebi:66365				12-methyl-5-dehydroacetylhorminone		[(4aS,9R)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9-tetrahydrophenanthren-9-yl] acetate	(7alpha)-12-methoxy-11,14-dioxoabieta-5,8,12-trien-7-yl acetate	C23H30O5	COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)C1=C[C@H]2OC(C)=O	InChI=1S/C23H30O5/c1-12(2)16-19(25)17-14(28-13(3)24)11-15-22(4,5)9-8-10-23(15,6)18(17)20(26)21(16)27-7/h11-12,14H,8-10H2,1-7H3/t14-,23+/m1/s1	KRHKKRFFQDNBIN-FATZIPQQSA-N	386.48130		chebi:47622	chebi:25830	chebi:47985		pmid	9428161;	;formula	C23H30O5;	;reaxys	7890385
chebi:114715				1-[4-(dimethylamino)phenyl]-3-[4-(4-morpholinyl)anilino]pyrrolidine-2,5-dione		C22H26N4O3	DORUFEBPUPGXPT-UHFFFAOYSA-N	InChI=1S/C22H26N4O3/c1-24(2)17-7-9-19(10-8-17)26-21(27)15-20(22(26)28)23-16-3-5-18(6-4-16)25-11-13-29-14-12-25/h3-10,20,23H,11-15H2,1-2H3	CN(C)C1=CC=C(C=C1)N2C(=O)CC(C2=O)NC3=CC=C(C=C3)N4CCOCC4	394.468				lincs	LSM-26177;	;formula	C22H26N4O3
chebi:111929				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		PWNDPCFAFIGLCA-JXQFQVJHSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=NC=C3)C	InChI=1S/C27H36N4O5/c1-6-7-25(32)29-21-8-9-23-22(14-21)27(34)30(4)16-24(35-5)18(2)15-31(19(3)17-36-23)26(33)20-10-12-28-13-11-20/h8-14,18-19,24H,6-7,15-17H2,1-5H3,(H,29,32)/t18-,19-,24-/m0/s1	496.600	C27H36N4O5		chebi:24995		lincs	LSM-23342;	;formula	C27H36N4O5
chebi:114068				3-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	InChI=1S/C32H39N3O7S/c1-21-16-35(22(2)19-36)43(38,39)31-12-10-25(24-7-6-8-26(14-24)32(37)33(3)4)15-29(31)42-30(21)18-34(5)17-23-9-11-27-28(13-23)41-20-40-27/h6-15,21-22,30,36H,16-20H2,1-5H3/t21-,22-,30+/m1/s1	C32H39N3O7S	609.735	MYWSUSXCAZFZDP-WOGZVKCMSA-N				lincs	LSM-25500;	;formula	C32H39N3O7S
chebi:117660				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		FHYFYPZRCDKSKV-JIXXDEQJSA-N	InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27+,33-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	608.813	C35H52N4O5		chebi:24995		lincs	LSM-29109;	;formula	C35H52N4O5
chebi:72078				phosphatidylserine 40:0(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	phosphatidylserine(40:0)	847.1733	PS(40:0)	C46H89NO10P	PS 40:0		chebi:57262		formula	C46H89NO10P
chebi:120868				5-[[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methylthiazole		InChI=1S/C23H23N3OS/c1-15-24-13-16(28-15)14-26-12-11-18-17-7-3-5-9-20(17)25-22(18)23(26)19-8-4-6-10-21(19)27-2/h3-10,13,23,25H,11-12,14H2,1-2H3	C23H23N3OS	HMEWYFTUPMDASV-UHFFFAOYSA-N	389.515	CC1=NC=C(S1)CN2CCC3=C(C2C4=CC=CC=C4OC)NC5=CC=CC=C35				lincs	LSM-32311;	;formula	C23H23N3OS
chebi:100188				2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	556.605	InChI=1S/C28H29FN2O7S/c1-36-24-5-3-2-4-17(24)15-30-27(33)14-20-13-23-22-12-19(8-11-25(22)38-28(23)26(16-32)37-20)31-39(34,35)21-9-6-18(29)7-10-21/h2-12,20,23,26,28,31-32H,13-16H2,1H3,(H,30,33)/t20-,23+,26-,28-/m1/s1	C28H29FN2O7S	CRNISVWSFUFTQR-SJPQFPLUSA-N		chebi:35358		lincs	LSM-11565;	;formula	C28H29FN2O7S
chebi:72526				sphingomyelin 38:4		SM(38:4)	SM 38:4	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	sphingomyelin(38:4)	752.5831876	C43H81N2O6P		chebi:64583		formula	C43H81N2O6P
chebi:96630				N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		InChI=1S/C28H38N2O7S2/c1-20-17-30(21(2)19-31)39(34,35)28-14-13-23(22-9-6-5-7-10-22)15-26(28)37-27(20)18-29(3)38(32,33)25-12-8-11-24(16-25)36-4/h8-9,11-16,20-21,27,31H,5-7,10,17-19H2,1-4H3/t20-,21+,27+/m1/s1	C28H38N2O7S2	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)[C@@H](C)CO	PIKMQEDGBFJLCE-BUEREQSYSA-N	578.744		chebi:35358		lincs	LSM-8009;	;formula	C28H38N2O7S2
chebi:24329				glutarate		glutaric acid anion	glutarates	glutarate anion		chebi:35693		formula	
chebi:100435				LSM-11810		InChI=1S/C25H28N4O4/c30-13-18-20-12-28-19(8-7-17(25(28)33)16-2-1-9-26-11-16)22(29(20)24(32)15-5-6-15)21(18)23(31)27-10-14-3-4-14/h1-2,7-9,11,14-15,18,20-22,30H,3-6,10,12-13H2,(H,27,31)/t18-,20-,21+,22+/m1/s1	C1CC1CNC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CN=CC=C5)[C@@H]2N3C(=O)C6CC6)CO	448.515	C25H28N4O4	YVZLAXVGGRSZTP-YJMBLLCNSA-N				lincs	LSM-11810;	;formula	C25H28N4O4
chebi:63164				prosolanapyrone III		InChI=1S/C18H22O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-14H,7-10H2,1-2H3/b4-3+,6-5+,12-11+	302.36490	[H]C(=O)c1c(OC)cc(\\C=C\\CCCC\\C=C\\C=C\\C)oc1=O	C18H22O4	KINNIEOBQSTCFI-JHHIBIJLSA-N	prosolanapyrone III	4-methoxy-2-oxo-6-[(1E,7E,9E)-undeca-1,7,9-trien-1-yl]-2H-pyran-3-carbaldehyde		chebi:38237	chebi:17478		pmid	9659400	20486243	18256508;	;formula	C18H22O4;	;reaxys	7216199
chebi:4093				D-allopyranose		OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O	WQZGKKKJIJFFOK-IVMDWMLBSA-N	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1	180.15588	C6H12O6	D-allopyranose	D-Allose		chebi:17393	chebi:37742		cas	2595-97-3;	;kegg	C01487;	;gmelin	972272;	;formula	C6H12O6;	;beilstein	1907363;	;drugbank	DB03989;	;reaxys	1907363;	;pmid	23541813	24014866	23064522	21717189	4736394	21889400;	;metacyc	D-Allopyranose
chebi:105881				N-[2,2-dimethyl-3-[[oxo(thiophen-2-yl)methyl]amino]propyl]-2-thiophenecarboxamide		InChI=1S/C15H18N2O2S2/c1-15(2,9-16-13(18)11-5-3-7-20-11)10-17-14(19)12-6-4-8-21-12/h3-8H,9-10H2,1-2H3,(H,16,18)(H,17,19)	C15H18N2O2S2	RZWYCKPJCCIETA-UHFFFAOYSA-N	CC(C)(CNC(=O)C1=CC=CS1)CNC(=O)C2=CC=CS2	322.448				lincs	LSM-17242;	;formula	C15H18N2O2S2
chebi:109820				7-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxoethyl]amino]-5H-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid ethyl ester		InChI=1S/C23H23N3O5/c1-2-29-23(28)22-21(16-9-18-19(31-13-30-18)10-17(16)24-22)25-20(27)12-26-8-7-14-5-3-4-6-15(14)11-26/h3-6,9-10,24H,2,7-8,11-13H2,1H3,(H,25,27)	C23H23N3O5	421.447	LYURDMGWTPAOKT-UHFFFAOYSA-N	CCOC(=O)C1=C(C2=CC3=C(C=C2N1)OCO3)NC(=O)CN4CCC5=CC=CC=C5C4		chebi:46867		lincs	LSM-21248;	;formula	C23H23N3O5
chebi:61382				dITP(4-)		2'-deoxyinosine-5'-triphosphate(4-)	2'-deoxyinosine-5'-triphosphate tetraanion	488.13460	C10H11N4O13P3	dITP	InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/p-4/t5-,6+,7+/m0/s1	O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1nc[nH]c2=O	dITP tetraanion	UFJPAQSLHAGEBL-RRKCRQDMSA-J	2'-deoxyinosine-5'-triphosphate				metacyc	DITP;	;formula	C10H11N4O13P3;	;reaxys	5693691
chebi:53265				poly(dichlorophosphazene) macromolecule		Poly[nitrilo(dichlorophosphoranylidyne)]	Poly(dichlorophosphonitrile)	Phosphonitrile polymer	poly(dichlorophosphazene)	(Cl2NP)n	poly[(dichlorophosphoranylylidene)nitrilo]	Phosphonitrilic chloride polymer	Dichlorophosphazine polymer	Poly(dichlorophosphazene)				cas	26085-02-9;	;beilstein	9614561;	;gmelin	81884;	;formula	(Cl2NP)n
chebi:86667				lignin cw compound-1009		C30H28O10	548.168247096	UQGPTBXGGBTUBN-LFIBNONCSA-N	InChI=1S/C30H28O10/c1-19(31)38-23-13-9-21(10-14-23)11-16-29(33)37-18-28(40-25-8-6-5-7-24(25)35-3)30(34)22-12-15-26(39-20(2)32)27(17-22)36-4/h5-17,28H,18H2,1-4H3/b16-11+	CC(=O)OC1=CC=C(C=C1)/C=C/C(=O)OCC(C(C=2C=CC(=C(C2)OC)OC(C)=O)=O)OC3=CC=CC=C3OC		chebi:76224		formula	C30H28O10
chebi:65903				fomitoside E		InChI=1S/C37H58O9/c1-21(38)45-28-15-17-35(6)24-14-19-36(7)23(13-18-37(36,8)25(24)11-12-27(35)34(28,4)5)22(10-9-16-33(2,3)43)31(42)46-32-30(41)29(40)26(39)20-44-32/h9,16,22-23,26-30,32,39-41,43H,10-15,17-20H2,1-8H3/b16-9+/t22-,23-,26-,27+,28-,29+,30-,32+,35-,36-,37+/m1/s1	SZJHDEBBAHZWAS-JYUDEBFNSA-N	646.85100	C37H58O9	[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@]1([H])CC3)[C@@H](C\\C=C\\C(C)(C)O)C(=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	25-hydroxy-3alpha-acetoxylanost-8,23-dien-21-oicacid 21-O-beta-D-xylopyranoside	1-O-[(3alpha,23E)-3-acetoxy-25-hydroxy-21-oxolanosta-8,23-dien-21-yl]-beta-D-xylopyranose		chebi:35681	chebi:47622	chebi:27926		reaxys	10231343;	;formula	C37H58O9;	;pmid	15679320
chebi:53447				poly(beta-methylstyrene)		(C9H10)n	poly(beta-methyl styrene)	poly(1-methyl-2-phenylethylene)				formula	(C9H10)n
chebi:79519				12-(2,3-Dihydroxycyclopentyl)-2-dodecanone		C17H32O3	InChI=1S/C17H32O3/c1-14(18)10-8-6-4-2-3-5-7-9-11-15-12-13-16(19)17(15)20/h15-17,19-20H,2-13H2,1H3	CC(=O)CCCCCCCCCCC1CCC(O)C1O	284.43420	VOFBBQZXUQXUQN-UHFFFAOYSA-N		chebi:23495		kegg	C14996;	;formula	C17H32O3
chebi:85297				N-caproyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-)		1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(N-hexanoyl)-ethanolamine	N-hexanoyl-1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine(1-)	C45H83NO9P	813.11610	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)CCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	InChI=1S/C45H84NO9P/c1-4-7-10-12-14-16-18-20-21-23-25-27-29-31-34-37-45(49)55-42(41-54-56(50,51)53-39-38-46-43(47)35-32-9-6-3)40-52-44(48)36-33-30-28-26-24-22-19-17-15-13-11-8-5-2/h14,16,20-21,42H,4-13,15,17-19,22-41H2,1-3H3,(H,46,47)(H,50,51)/p-1/b16-14-,21-20-/t42-/m1/s1	YJVXUQCRPJIOON-UXSLIEDSSA-M		chebi:62537		pmid	16527816;	;formula	C45H83NO9P
chebi:87009				vanadyl sulfate dihydrate		199.03400	vanadium oxide sulfate dihydrate	InChI=1S/H2O4S.2H2O.O.V/c1-5(2,3)4;;;;/h(H2,1,2,3,4);2*1H2;;/q;;;;+2/p-2	O.O.O=[V++].[O-]S([O-])(=O)=O	oxovanadium(2+) sulfate--water (1/2)	VOSO4.2H2O	vanadium(IV) oxide sulfate dihydrate	vanadium oxysulfate dihydrate	vanadic sulfate dihydrate	AGFASGGUHBOODX-UHFFFAOYSA-L	H4O7SV		chebi:87020		wikipedia	Vanadyl_sulfate;	;reaxys	16479207;	;formula	H4O7SV
chebi:20156				3-oxo Delta(1)-steroid		3-oxo Delta(1)-steroids	3-oxo-Delta1-steroids	3-oxo-Delta1-steroid		chebi:47788	chebi:51689		kegg	C02941;	;formula	
chebi:66651				madecassoside		O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl(2alpha,3beta,4alpha,6beta)-2,3,6,23-tetrahydroxyurs-12-en-28-oate	C48H78O20	975.12090	BNMGUJRJUUDLHW-HCZMHFOYSA-N	asiaticoside A	6-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-[(2alpha,3beta,6beta)-2,3,6,23-tetrahydroxy-28-oxours-12-en-28-yl]-beta-D-glucopyranose	InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42+,44-,45+,46-,47-,48+/m1/s1	[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@H](C)[C@H](C)[C@@]3([H])C3=CC[C@]5([H])[C@@]6(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@]6([H])[C@H](O)C[C@@]5(C)[C@]3(C)CC4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O		chebi:33308		cas	34540-22-2;	;patent	KR20110132629;	;reaxys	9113695;	;formula	C48H78O20;	;pmid	22829481	22360962	20143295	19135346	18484522
chebi:111779				N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		508.653	C29H40N4O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	InChI=1S/C29H40N4O4/c1-20-16-33(21(2)19-34)29(36)25-15-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)37-27(20)18-32(3)17-22-7-5-4-6-8-22/h9-15,20-22,27,34H,4-8,16-19H2,1-3H3,(H,31,35)/t20-,21-,27-/m0/s1	FYESYKULLQIDLV-IZVMNLJQSA-N		chebi:25529		lincs	LSM-23192;	;formula	C29H40N4O4
chebi:78047				12(S)-HPE(8,10,14)TrE(1-)		(8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoate	(8Z,10E,12S,14Z)-hydroperoxyicosatrienoate	(12S)-hydroperoxy-(8Z,10E,14Z)-eicosatrienoate	C20H33O4	337.47420	InChI=1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h8,10-11,13-14,17,19,23H,2-7,9,12,15-16,18H2,1H3,(H,21,22)/p-1/b11-8-,13-10-,17-14+/t19-/m0/s1	CCCCC\\C=C/C[C@H](OO)\\C=C\\C=C/CCCCCCC([O-])=O	CZOASFIZEHMKCK-ONNNWOQGSA-M		chebi:83334		formula	C20H33O4
chebi:52823				DY-636(1-)		2-[3-(11-tert-butyl-2,3,6,7-tetrahydro-1H,5H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-12-ium-9-yl)prop-2-en-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	C38H45N2O9S2	737.90200	InChI=1S/C38H46N2O9S2/c1-37(2,3)33-23-25(29-22-26-11-7-18-39-19-8-12-28(35(26)39)36(29)49-33)10-5-13-32-38(4,17-6-14-34(41)42)30-24-27(51(46,47)48)15-16-31(30)40(32)20-9-21-50(43,44)45/h5,10,13,15-16,22-24H,6-9,11-12,14,17-21H2,1-4H3,(H2-,41,42,43,44,45,46,47,48)/p-1	[H]C(=C([H])c1cc([o+]c2c3CCCN4CCCc(cc12)c34)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O	UEZIPWNLFSPNKN-UHFFFAOYSA-M		chebi:33554		formula	C38H45N2O9S2
chebi:94838				(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-8-oxo-3-[(2H-triazol-4-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid propane-1,2-diol		InChI=1S/C18H18N6O5S2.C3H8O2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11;1-3(5)2-4/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23);3-5H,2H2,1H3/t12-,13-,17-;/m1./s1	C21H26N6O7S2	CKOIKOHDEYTLFR-PFBPGKLMSA-N	CC(CO)O.C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)CSC4=NNN=C4	538.600		chebi:23066		lincs	LSM-6052;	;formula	C21H26N6O7S2
chebi:100892				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide		JSQZMBUYZHIIMM-KELGSRBJSA-N	InChI=1S/C25H39N3O5/c1-31-21-6-4-19(5-7-21)15-28-16-20(29)17-32-18-24-23(28)9-8-22(33-24)14-25(30)26-10-13-27-11-2-3-12-27/h4-7,20,22-24,29H,2-3,8-18H2,1H3,(H,26,30)/t20-,22+,23-,24+/m0/s1	C25H39N3O5	461.595	COC1=CC=C(C=C1)CN2C[C@@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)NCCN4CCCC4)O				lincs	LSM-12266;	;formula	C25H39N3O5
chebi:38046				Cy3-bifunctional dye(1-)		1-[6-(2,5-dioxopyrrolidin-1-yloxy)-6-oxohexyl]-2-(3-{1-[6-(2,5-dioxopyrrolidin-1-yloxy)-6-oxohexyl]-3,3-dimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene}prop-1-en-1-yl)-3,3-dimethyl-3H-indolium-5-sulfonate	InChI=1S/C43H50N4O14S2/c1-42(2)30-26-28(62(54,55)56)16-18-32(30)44(24-9-5-7-14-40(52)60-46-36(48)20-21-37(46)49)34(42)12-11-13-35-43(3,4)31-27-29(63(57,58)59)17-19-33(31)45(35)25-10-6-8-15-41(53)61-47-38(50)22-23-39(47)51/h11-13,16-19,26-27H,5-10,14-15,20-25H2,1-4H3,(H-,54,55,56,57,58,59)/p-1	OHOQEZWSNFNUSY-UHFFFAOYSA-M	909.99972	[H]C(=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O	C43H49N4O14S2		chebi:33554	chebi:37987		gmelin	1707530;	;formula	C43H49N4O14S2;	;reaxys	18172531
chebi:5001				fenofibrate		Lipantil (TN)	2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic acid 1-methylethyl ester	Isopropyl 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropionate	InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3	360.83100	Fenofibrate	FNF	YMTINGFKWWXKFG-UHFFFAOYSA-N	C20H21ClO4	Finofibrate	CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1	Isopropyl (4'-(p-chlorobenzoyl)-2-phenoxy-2-methyl)propionate	Tricor (TN)	Procetofen	propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate		chebi:23135	chebi:35618	chebi:33308		wikipedia	Fenofibrate;	;lincs	LSM-3107;	;kegg	C07586	D00565;	;hmdb	HMDB15173;	;formula	C20H21ClO4;	;patent	DE2250327	US4058552;	;cas	49562-28-9;	;drugbank	DB01039;	;pmid	17449930	18212815;	;reaxys	2062462
chebi:105850				2-chloro-N-[2-(2,2-dimethyl-4-phenyl-4-oxanyl)ethyl]acetamide		VGXDOXJYAHWVLW-UHFFFAOYSA-N	309.832	C17H24ClNO2	CC1(CC(CCO1)(CCNC(=O)CCl)C2=CC=CC=C2)C	InChI=1S/C17H24ClNO2/c1-16(2)13-17(9-11-21-16,8-10-19-15(20)12-18)14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,19,20)				lincs	LSM-17211;	;formula	C17H24ClNO2
chebi:124427				N-[(2R,3S)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		AAAGYPLVPQGIIN-MFEFFIJZSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	C27H33FN4O5	InChI=1S/C27H33FN4O5/c1-16-13-32(17(2)15-33)26(35)21-5-4-6-22(30-25(34)18-7-8-18)24(21)37-23(16)14-31(3)27(36)29-20-11-9-19(28)10-12-20/h4-6,9-12,16-18,23,33H,7-8,13-15H2,1-3H3,(H,29,36)(H,30,34)/t16-,17+,23-/m0/s1	512.574				lincs	LSM-35869;	;formula	C27H33FN4O5
chebi:98243				N-[(1S,3S,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide		C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)N5CCC6=CC=CC=C6C5	InChI=1S/C29H34N2O6/c32-17-26-28-24(14-22(36-26)15-27(33)31-10-7-18-3-1-2-4-20(18)16-31)23-13-21(5-6-25(23)37-28)30-29(34)19-8-11-35-12-9-19/h1-6,13,19,22,24,26,28,32H,7-12,14-17H2,(H,30,34)/t22-,24+,26-,28-/m0/s1	506.591	C29H34N2O6	AJGJMULVCJFZBU-BQGAEBSMSA-N				lincs	LSM-9622;	;formula	C29H34N2O6
chebi:108096				1-[1-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl(oxo)methyl]cyclohexyl]-3-cyclohexylurea		376.537	C1CCC(CC1)NC(=O)NC2(CCCCC2)C(=O)N3CCN4CCCC4C3	NYYWDZXFMPIOHW-UHFFFAOYSA-N	InChI=1S/C21H36N4O2/c26-19(25-15-14-24-13-7-10-18(24)16-25)21(11-5-2-6-12-21)23-20(27)22-17-8-3-1-4-9-17/h17-18H,1-16H2,(H2,22,23,27)	C21H36N4O2		chebi:51569		lincs	LSM-19473;	;formula	C21H36N4O2
chebi:22841				1-(butylstannyl)butan-2-ol		C8H20OSn	1-(butylstannyl)butan-2-ol	InChI=1S/C4H9O.C4H9.Sn.2H/c1-3-4(2)5;1-3-4-2;;;/h4-5H,2-3H2,1H3;1,3-4H2,2H3;;;	250.95380	CXSDIAMLMPWFRS-UHFFFAOYSA-N	beta-Hydroxybutylbutyltin	[H][Sn]([H])(CCCC)CC(O)CC				um-bbd_compid	c0582;	;formula	C8H20OSn
chebi:24676		chebi:50778		hydroxybenzoic acid		hydroxybenzoic acid	hydroxybenzoic acids	C7H6O3		chebi:22723		formula	C7H6O3
chebi:89397				PG(18:1(9Z)/18:0)		GPG(18:1w9/18:0)	Phosphatidylglycerol(18:1/18:0)	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	URDBSUCIYKJPCG-INSSKLQOSA-N	PG(18:1n9/18:0)	PG(18:1w9/18:0)	GPG(18:1n9/18:0)	PG(36:1)	C42H81O10P	Phosphatidylglycerol(18:1w9/18:0)	InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,39-40,43-44H,3-16,18,20-38H2,1-2H3,(H,47,48)/b19-17-/t39-,40+/m0/s1	[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(octadecanoyloxy)propoxy]phosphinic acid	PG(18:1/18:0)	1-(9Z-Octadecenoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-glycerol)	GPG(36:1)	777.062	Phosphatidylglycerol(18:1n9/18:0)	Phosphatidylglycerol(36:1)	GPG(18:1/18:0)	1-Oleoyl-2-stearoyl-sn-glycero-3-phosphoglycerol		chebi:17517		hmdb	HMDB10632;	;pmid	20671299;	;formula	C42H81O10P
chebi:115284				1-[(5S,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C28H38N4O4	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4	494.627	InChI=1S/C28H38N4O4/c1-19-15-32(16-21-10-11-21)20(2)18-36-25-14-23(30-28(34)29-22-8-6-5-7-9-22)12-13-24(25)27(33)31(3)17-26(19)35-4/h5-9,12-14,19-21,26H,10-11,15-18H2,1-4H3,(H2,29,30,34)/t19-,20+,26+/m0/s1	LRUQUVHRPDASPT-OUDXUNEISA-N		chebi:24995		lincs	LSM-26741;	;formula	C28H38N4O4
chebi:35696				cobalt dichloride		Kobalt chlorid	cobalt(2+) chloride	cobalt dichloride	cobaltous dichloride	GVPFVAHMJGGAJG-UHFFFAOYSA-L	InChI=1S/2ClH.Co/h2*1H;/q;;+2/p-2	CoCl2	cobaltous chloride	dichlorocobalt	[Cl-].[Cl-].[Co++]	Kobaltdichlorid	cobalt(II) chloride	cobaltous chloride anhydrous	cobalt chloride	Cl2Co	129.83860	Kobalt(II)-chlorid	cobalt muriate				wikipedia	Cobalt(II)_chloride;	;beilstein	3902826;	;lincs	LSM-5958;	;formula	Cl2Co;	;gmelin	9298;	;cas	7646-79-9;	;pmid	16426290	16848139	18837732	16623025	23568501	1108802	11207315	23566873	23651544	16229947	23542142	7615984	21616561	8566016	23694759	23065176	23420403;	;reaxys	3902826
chebi:116228				2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-ethylphenyl)-3-hydroxy-5-nitro-4-triazolimine		InChI=1S/C18H17N5O5/c1-2-12-4-3-5-13(10-12)19-17-18(23(25)26)20-21(22(17)24)14-6-7-15-16(11-14)28-9-8-27-15/h3-7,10-11,24H,2,8-9H2,1H3	383.359	CCC1=CC(=CC=C1)N=C2C(=NN(N2O)C3=CC4=C(C=C3)OCCO4)[N+](=O)[O-]	C18H17N5O5	VUBLJBWQYRMQJL-UHFFFAOYSA-N				lincs	LSM-27683;	;formula	C18H17N5O5
chebi:81533				2''-Adenylylgentamicin A		C28H48N9O16P	797.70520	CN[C@H]1[C@H](O)CO[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	VNYFJZQRMVOPNW-SWPLHRKISA-N	InChI=1S/C28H48N9O16P/c1-33-14-10(39)4-47-28(52-22-9(30)2-8(29)21(20(22)44)51-27-13(31)18(42)16(40)11(3-38)50-27)23(14)53-54(45,46)48-5-12-17(41)19(43)26(49-12)37-7-36-15-24(32)34-6-35-25(15)37/h6-14,16-23,26-28,33,38-44H,2-5,29-31H2,1H3,(H,45,46)(H2,32,34,35)/t8-,9+,10+,11+,12+,13+,14-,16+,17+,18+,19+,20-,21+,22-,23+,26+,27+,28+/m0/s1		chebi:26397		kegg	C18136;	;formula	C28H48N9O16P
chebi:78807				(5Z,11Z,14Z)-icosatrienoate		all-cis-5,11,14-icosatrienoate	all-cis-5,11,14-eicosatrienoate	InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,15-16H,2-5,8,11-14,17-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,16-15-	(5Z,11Z,14Z)-icosa-5,11,14-trienoate	C20H33O2	305.47540	CCCCC\\C=C/C\\C=C/CCCC\\C=C/CCCC([O-])=O	PRHHYVQTPBEDFE-URZBRJKDSA-M		chebi:78072		formula	C20H33O2
chebi:76276				hexadecanedioate(2-)		[O-]C(=O)CCCCCCCCCCCCCCC([O-])=O	C16H28O4	C16DCA(2-)	alpha,omega-hexadecanedioate	hexadecanedioate	QQHJDPROMQRDLA-UHFFFAOYSA-L	284.39110	InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)/p-2		chebi:133291	chebi:28965		metacyc	CPD-10511;	;pmid	21886157;	;formula	C16H28O4;	;reaxys	3908572
chebi:76187				gamma-linolenoyl bioconjugate		CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC([*])=O	C18H29OR	gamma-linolenoyl-R	(6Z,9Z,12Z)-octadecatrienoic acid bioconjugate	(6Z,9Z,12Z)-octadecatrienoyl-R	(6Z,9Z,12Z)-octadecatrienoyl bioconjugate	gamma-linolenic acid bioconjugate				formula	C18H29OR
chebi:118616				N-[(2R,3R,6R)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide		C18H30N2O4	InChI=1S/C18H30N2O4/c1-2-17(22)20-15-9-8-14(24-16(15)12-21)10-18(23)19-11-13-6-4-3-5-7-13/h8-9,13-16,21H,2-7,10-12H2,1H3,(H,19,23)(H,20,22)/t14-,15+,16-/m0/s1	ZOKIFIDHVZYURK-XHSDSOJGSA-N	CCC(=O)N[C@@H]1C=C[C@H](O[C@H]1CO)CC(=O)NCC2CCCCC2	338.442				lincs	LSM-30065;	;formula	C18H30N2O4
chebi:119635				1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		FGDWBZCHFJENJN-DNRQZRRGSA-N	C28H36N4O4	492.611	CCCNC(=O)N(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CCC3=CC=CC=C3)[C@H](C)CO)C	InChI=1S/C28H36N4O4/c1-5-14-29-28(35)31(4)18-25-20(2)17-32(21(3)19-33)27(34)24-15-23(16-30-26(24)36-25)13-9-12-22-10-7-6-8-11-22/h6-8,10-11,15-16,20-21,25,33H,5,12,14,17-19H2,1-4H3,(H,29,35)/t20-,21-,25-/m1/s1		chebi:35618		lincs	LSM-31081;	;formula	C28H36N4O4
chebi:3864				Convallamaroside		InChI=1S/C57H94O27/c1-20(19-74-50-44(69)40(65)37(62)31(17-58)79-50)10-13-57(73)21(2)34-30(84-57)16-29-27-9-8-25-14-26(78-51-47(72)43(68)48(24(5)77-51)82-53-46(71)41(66)38(63)32(18-59)80-53)15-33(56(25,7)28(27)11-12-55(29,34)6)81-54-49(42(67)36(61)23(4)76-54)83-52-45(70)39(64)35(60)22(3)75-52/h21-54,58-73H,1,8-19H2,2-7H3/t21-,22-,23+,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,34-,35-,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,49+,50+,51-,52-,53-,54-,55-,56-,57+/m0/s1	C57H94O27	1211.342	Convallamaroside	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](C[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)O[C@]1(O)CCC(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	FNDDEEUISKKDMU-VQDATVTDSA-N				cas	52591-05-6;	;kegg	C08892;	;knapsack	C00003569;	;formula	C57H94O27
chebi:124274				1-[(2R,3R,6R)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(4-methoxyphenyl)urea		C22H28FN3O6S	PKTGHWVQYHZFBO-RLLQIKCJSA-N	InChI=1S/C22H28FN3O6S/c1-31-16-8-6-15(7-9-16)25-22(28)26-19-11-10-17(32-20(19)14-27)12-13-24-33(29,30)21-5-3-2-4-18(21)23/h2-9,17,19-20,24,27H,10-14H2,1H3,(H2,25,26,28)/t17-,19-,20+/m1/s1	481.540	COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3F				lincs	LSM-35716;	;formula	C22H28FN3O6S
chebi:101561				2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide		XLYDKAUYLYXOHP-QRVBRYPASA-N	InChI=1S/C21H23N3O4/c25-14-19-18(24-20(26)11-15-5-4-10-22-13-15)9-8-17(28-19)12-21(27)23-16-6-2-1-3-7-16/h1-10,13,17-19,25H,11-12,14H2,(H,23,27)(H,24,26)/t17-,18-,19+/m1/s1	C1=CC=C(C=C1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)CC3=CN=CC=C3	C21H23N3O4	381.426		chebi:13248		lincs	LSM-12924;	;formula	C21H23N3O4
chebi:129121				(6S,7S,8R)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C24H25N3O3	CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CN=CC=C4	InChI=1S/C24H25N3O3/c1-2-3-4-6-17-8-10-18(11-9-17)23-20-14-26(15-22(29)27(20)21(23)16-28)24(30)19-7-5-12-25-13-19/h5,7-13,20-21,23,28H,2-3,14-16H2,1H3/t20-,21+,23+/m1/s1	403.475	GFTMAWDXPFZQQI-GIWBLDEGSA-N				lincs	LSM-40672;	;formula	C24H25N3O3
chebi:39610				2-amino-2-deoxy-beta-D-galactopyranose		2-amino-2-deoxy-beta-D-galactopyranose	2-DEOXY-2-AMINOGALACTOSE	InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1	C6H13NO5	beta-galactosylamine	beta-D-galactosamine	179.17110	N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	MSWZFWKMSRAUBD-VFUOTHLCSA-N				pdbechem	1GN;	;reaxys	1723618;	;formula	C6H13NO5;	;pmid	6338507
chebi:89693				PC(18:1(11Z)/18:3(9Z,12Z,15Z))		PC(36:4)	Lecithin	trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)azanium	DPEYXLDDNACOGV-ANVMUZGGSA-N	Phosphatidylcholine(36:4)	GPCho(18:1n7/18:3n3)	1-Vaccenoyl-2-a-linolenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:1/18:3)	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15-18,21,23,42H,6-8,10,12-14,19-20,22,24-41H2,1-5H3/b11-9-,17-15-,18-16-,23-21-/t42-/m1/s1	1-Vaccenoyl-2-alpha-linolenoyl-sn-glycero-3-phosphocholine	C44H80NO8P	GPCho(18:1/18:3)	PC aa C36:4	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(36:4)	782.083	GPCho(18:1w7/18:3w3)	PC(18:1w7/18:3w3)	PC(18:1/18:3)	PC(18:1n7/18:3n3)	Phosphatidylcholine(18:1n7/18:3n3)	Phosphatidylcholine(18:1w7/18:3w3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08074;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H80NO8P;	;pmid	24023812
chebi:81497				UDP-L-arabinofuranose		QGNZSCRNMXQWNR-MGYZEILKSA-N	C14H22N2O16P2	InChI=1S/C14H22N2O16P2/c17-3-5-8(19)11(22)13(30-5)31-34(26,27)32-33(24,25)28-4-6-9(20)10(21)12(29-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6+,8-,9+,10+,11+,12?,13+/m0/s1	536.27580	OC[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O				kegg	C18094;	;formula	C14H22N2O16P2
chebi:130328				1-[[(2S,3S)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		581.704	SWAMQWMVKYBBNH-FYQCMVGJSA-N	InChI=1S/C31H43N5O6/c1-20-17-36(21(2)19-37)29(38)25-11-8-12-26(34-30(39)32-22-9-6-5-7-10-22)28(25)42-27(20)18-35(3)31(40)33-23-13-15-24(41-4)16-14-23/h8,11-16,20-22,27,37H,5-7,9-10,17-19H2,1-4H3,(H,33,40)(H2,32,34,39)/t20-,21+,27+/m0/s1	C31H43N5O6	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO				lincs	LSM-41877;	;formula	C31H43N5O6
chebi:89462				PC(P-18:1(9Z)/20:2(11Z,14Z))		Phosphatidylcholine(18:1/20:2)	Phosphatidylcholine(18:1w9/20:2w6)	Phosphatidylcholine(18:1n9/20:2n6)	1-(1-Enyl-oleoyl)-2-eicosadienoyl-sn-glycero-3-phosphocholine	796.153	Phosphatidylcholine(38:3)	C46H86NO7P	GPCho(18:1/20:2)	PC aa C38:3	Lecithin	C([C@](CO/C=C\\CCCCCC/C=C\\CCCCCCCC)([H])OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C	GPCho(18:1w9/20:2w6)	(2-{[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(18:1n9/20:2n6)	InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,38,41,45H,6-13,15,17-19,24-37,39-40,42-44H2,1-5H3/b16-14-,22-20-,23-21-,41-38-/t45-/m1/s1	GWBOVQHRCURSPU-QMFAPAEZSA-N	GPCho(18:1n9/20:2n6)	GPCho(38:3)	PC(18:1/20:2)	PC(38:3)	PC(18:1w9/20:2w6)		chebi:36313		hmdb	HMDB11316;	;pmid	24023812;	;formula	C46H86NO7P
chebi:113191				2-cyano-3-(4-ethylphenyl)-2-propenethioamide		CCC1=CC=C(C=C1)C=C(C#N)C(=S)N	216.304	SGVLLSTVURBKHH-UHFFFAOYSA-N	InChI=1S/C12H12N2S/c1-2-9-3-5-10(6-4-9)7-11(8-13)12(14)15/h3-7H,2H2,1H3,(H2,14,15)	C12H12N2S				lincs	LSM-24602;	;formula	C12H12N2S
chebi:120710				N-(4-methoxyphenyl)-3-methyl-1,3-benzothiazol-2-imine		InChI=1S/C15H14N2OS/c1-17-13-5-3-4-6-14(13)19-15(17)16-11-7-9-12(18-2)10-8-11/h3-10H,1-2H3	QXANLIAKHBUKKI-UHFFFAOYSA-N	C15H14N2OS	CN1C2=CC=CC=C2SC1=NC3=CC=C(C=C3)OC	270.351				lincs	LSM-32152;	;formula	C15H14N2OS
chebi:8356				pramipexole		2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N(sup 6)-propyl-, (S)-	pramipexole	pramipexolum	pramipexol	InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1	(-)-Pramipexole	(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine	FASDKYOPVNHBLU-ZETCQYMHSA-N	CCCN[C@H]1CCc2nc(N)sc2C1	211.32820	C10H17N3S				wikipedia	Pramipexole;	;cas	104632-26-0;	;lincs	LSM-5243;	;kegg	D05575	D00559;	;formula	C10H17N3S;	;patent	US4886812	EP186087;	;beilstein	6479326;	;drugbank	DB00413
chebi:133303				12-HEPE(1-)		12-hydroxyicosa-5Z,8Z,10E,14Z,17Z-pentaenoate(1-)	12-hydroxy-(5Z,8Z,10E,14Z,17Z)-eicosapentaenoate	MCRJLMXYVFDXLS-QGQBRVLBSA-M	InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b4-3-,9-7-,11-8-,13-10-,17-14+	C20H29O3	C([O-])(=O)CCC/C=C\\C\\C=C/C=C/C(C/C=C\\C/C=C\\CC)O	317.443		chebi:62937		formula	C20H29O3
chebi:65044				2'''-acetyl-6'''-hydroxyneomycin C		657.66520	UGNMCGGITJEYFO-KVQCZYKRSA-N	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N	InChI=1S/C25H47N5O15/c1-6(33)30-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(27)2-8(28)20(22)43-23-12(29)17(37)15(35)9(3-26)40-23/h7-25,31-32,34-39H,2-5,26-29H2,1H3,(H,30,33)/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1	2'''-acetyl-6'''-deamino 6'''-hydroxyneomycin C	C25H47N5O15	2'''-N-Acetyl-6'''-deamino-6'''-hydroxyneomycin C	(1R,2R,3S,4R,6S)-2-{[3-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-beta-D-ribofuranosyl]oxy}-4,6-diamino-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside				kegg	C17587;	;reaxys	19612306;	;formula	C25H47N5O15
chebi:32024				Polaprezinc		Polaprezinc	C9H11N4O3Zn				cas	107667-60-7;	;kegg	D01611;	;formula	C9H11N4O3Zn
chebi:76033				flecainide(1+)		flecainide cation	DJBNUMBKLMJRSA-UHFFFAOYSA-O	415.35070	2-({[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino}methyl)piperidinium	InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/p+1	FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC1CCCC[NH2+]1	C17H21F6N2O3				formula	C17H21F6N2O3
chebi:61835				3beta-hydroxy-5alpha-cholestan-15-one		InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-23,25,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23-,25-,26+,27-/m1/s1	(3beta,55alpha)-3-hydroxycholestan-15-one	3beta-hydroxy-5alpha,14alpha-cholestan-15-one	5alpha-cholestan-3-beta-ol-15-one	15-ketocholestane	[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC(=O)[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H](O)C2	BHOGPBCKBGSAIM-HBOTYGMJSA-N	15-oxo-5alpha-cholestan-3beta-ol	C27H46O2	402.65290	3beta-hydroxy-5alpha-cholestan-15-one		chebi:61834	chebi:36836		lipid_maps_instance	LMST01010270;	;reaxys	3161230;	;formula	C27H46O2;	;pmid	16341241	7820900
chebi:51750				alpha,beta-unsaturated carboxylic acid amide		alpha,beta-unsaturated amide	alpha,beta-unsaturated monocarboxylic acid amide	alpha,beta-unsaturated monocarboxylic acid amides	alpha,beta-unsaturated carboxamide		chebi:37622		
chebi:86851				lignin cw compound-3037		372.12090298	InChI=1S/C20H20O7/c1-13(22)26-20-18(24-3)10-14(11-19(20)25-4)9-15(12-21)27-17-8-6-5-7-16(17)23-2/h5-12H,1-4H3/b15-9-	C20H20O7	XEXWRXRQRHFILQ-DHDCSXOGSA-N	CC(=O)OC1=C(C=C(/C=C(/C=O)\\OC2=CC=CC=C2OC)C=C1OC)OC		chebi:36054		formula	C20H20O7
chebi:106084				N-[[(2S,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		C22H32BrN3O4	InChI=1S/C22H32BrN3O4/c1-14-11-26(15(2)13-27)22(29)18-9-17(23)10-24-20(18)30-19(14)12-25(3)21(28)16-7-5-4-6-8-16/h9-10,14-16,19,27H,4-8,11-13H2,1-3H3/t14-,15-,19-/m1/s1	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3CCCCC3)Br)[C@H](C)CO	WYZAJQOJJPDCBL-SPYBWZPUSA-N	482.412		chebi:35618		lincs	LSM-17445;	;formula	C22H32BrN3O4
chebi:130961				LSM-42509		GMPJODBFNFLBBI-URVUXULASA-N	InChI=1S/C22H24N2O4S/c1-2-6-16-9-11-17(12-10-16)22-19-13-23(14-21(26)24(19)20(22)15-25)29(27,28)18-7-4-3-5-8-18/h2-12,19-20,22,25H,13-15H2,1H3/t19-,20+,22+/m1/s1	CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4	412.504	C22H24N2O4S				lincs	LSM-42509;	;formula	C22H24N2O4S
chebi:46719				calcite		Kalzit	calcita	CCaO3	Calcit	calcite		chebi:3311		cas	13397-26-7;	;formula	CCaO3
chebi:99114				2-[(2R,4aR,12aS)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4F)CC(=O)NC5CC6=CC=CC=C6C5	WCNQFBRPFNRKRV-KODFZCBSSA-N	InChI=1S/C31H32FN3O6S/c1-35-26-12-11-23(17-30(36)33-22-14-19-6-2-3-7-20(19)15-22)41-28(26)18-40-27-13-10-21(16-24(27)31(35)37)34-42(38,39)29-9-5-4-8-25(29)32/h2-10,13,16,22-23,26,28,34H,11-12,14-15,17-18H2,1H3,(H,33,36)/t23-,26-,28-/m1/s1	C31H32FN3O6S	593.668		chebi:35358		lincs	LSM-10493;	;formula	C31H32FN3O6S
chebi:113252				N-[[3-(4-nitrophenyl)sulfonyl-2-oxazolidinyl]methyl]-N'-(2-pyridinylmethyl)oxamide		VSLPBKNLYPSHRF-UHFFFAOYSA-N	449.440	InChI=1S/C18H19N5O7S/c24-17(20-11-13-3-1-2-8-19-13)18(25)21-12-16-22(9-10-30-16)31(28,29)15-6-4-14(5-7-15)23(26)27/h1-8,16H,9-12H2,(H,20,24)(H,21,25)	C1COC(N1S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])CNC(=O)C(=O)NCC3=CC=CC=N3	C18H19N5O7S		chebi:22475		lincs	LSM-24663;	;formula	C18H19N5O7S
chebi:58955				branched-chain fatty acid anion		a branched-chain fatty acid	branched-chain fatty acid anions		chebi:28868		
chebi:67569				minabeolide 5		C29H40O5	468.62490	KMDRJFYWGCLAGL-NXAGNEQWSA-N	InChI=1S/C29H40O5/c1-17-5-10-26(34-27(17)32)18(2)23-8-9-25-22-7-6-20-15-21(31)11-13-28(20,4)24(22)12-14-29(23,25)16-33-19(3)30/h11,13,15,17-18,22-26H,5-10,12,14,16H2,1-4H3/t17-,18-,22+,23+,24-,25-,26+,28-,29-/m0/s1	minabeolide-5	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12COC(C)=O)[C@H](C)[C@H]1CC[C@H](C)C(=O)O1	28-nor-3-oxo-18-acetoxy-witha-1,4-dienolide	(22R,25S)-3,26-dioxo-22,26-epoxycholesta-1,4-dien-18-yl acetate		chebi:74716	chebi:18946	chebi:47622	chebi:51689		pmid	21425785;	;formula	C29H40O5;	;reaxys	21534306
chebi:77891				N-[omega-(9R,10R)-epoxy-(13R)-hydroxy-(11E)-octadecenoyloxy]sphing-4-enine		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)[*]OC(=O)CCCCCCC[C@H]1O[C@@H]1\\C=C\\[C@H](O)CCCCC	C37H67NO7R	N-acyl-(9R,10R)-epoxy-(13R)-hydroxy-(11E)-octadecenoate (4E)-octadecasphin-4-enine		chebi:77836		formula	C37H67NO7R
chebi:120083				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]-2-phenylacetamide		C20H28N2O5	CLBFLRMDTNZFIM-BZSNNMDCSA-N	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)N2CCOCC2)CO)NC(=O)CC3=CC=CC=C3	InChI=1S/C20H28N2O5/c23-14-18-17(21-19(24)12-15-4-2-1-3-5-15)7-6-16(27-18)13-20(25)22-8-10-26-11-9-22/h1-5,16-18,23H,6-14H2,(H,21,24)/t16-,17-,18-/m0/s1	376.447				lincs	LSM-31526;	;formula	C20H28N2O5
chebi:71877				phosphatidylethanolamine O-44:2 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	PE O-44:2	PE(O-44:2)	842.2628	C49H96NO7P	phosphatidylethanolamine(O-44:2)		chebi:68488		formula	C49H96NO7P
chebi:79659				N-(Phenylmethyl)-N-methyl-2-pyridinamine		C13H14N2	RVIFMDAMYNWNJV-UHFFFAOYSA-N	InChI=1S/C13H14N2/c1-15(13-9-5-6-10-14-13)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3	198.26370	CN(Cc1ccccc1)c1ccccn1				kegg	C15141;	;formula	C13H14N2
chebi:104452				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		GJWLNKOJEVXCCA-TWOQFEAHSA-N	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C	C21H35N3O5S	441.587	InChI=1S/C21H35N3O5S/c1-7-10-24-12-15(2)20(28-5)13-23(4)21(25)18-11-17(22-30(6,26)27)8-9-19(18)29-14-16(24)3/h8-9,11,15-16,20,22H,7,10,12-14H2,1-6H3/t15-,16-,20+/m0/s1		chebi:24995		lincs	LSM-15816;	;formula	C21H35N3O5S
chebi:117977				N-[2-[(2R,5R,6R)-5-acetamido-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide		InChI=1S/C14H24N2O4/c1-9(18)16-12-5-4-11(20-13(12)8-17)6-7-15-14(19)10-2-3-10/h10-13,17H,2-8H2,1H3,(H,15,19)(H,16,18)/t11-,12-,13+/m1/s1	CC(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CCNC(=O)C2CC2	284.352	C14H24N2O4	GIRVAELHWNMQPN-UPJWGTAASA-N				lincs	LSM-29426;	;formula	C14H24N2O4
chebi:36491		chebi:19674	chebi:1186		2-methoxy-17beta-estradiol 3-glucosiduronic acid		2-methoxy-17beta-estradiol 3-glucuronide	C25H34O9	LLCPFVIBUZJITJ-GVEMAFOVSA-N	17beta-hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid	478.53206	InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1	2-Methoxy-estradiol-17beta 3-glucuronide	[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)c(OC)cc21		chebi:26763		kegg	C11131;	;formula	C25H34O9;	;lipid_maps_instance	LMST05010009
chebi:89455				18-Hydroxycortisol		(1S,2R,10S,11S,14S,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one	InChI=1S/C21H30O6/c1-19-6-4-13(24)8-12(19)2-3-14-15-5-7-21(27,17(26)10-22)20(15,11-23)9-16(25)18(14)19/h8,14-16,18,22-23,25,27H,2-7,9-11H2,1H3/t14-,15-,16-,18+,19-,20+,21+/m0/s1	378.460	C21H30O6	C1(=O)CC[C@@]2([C@]3([C@H](C[C@@]4([C@@](CC[C@]4([C@@]3(CCC2=C1)[H])[H])(C(=O)CO)O)CO)O)[H])C	11,17,18,21-Tetrahydroxy-pregn-4-ene-3,20-dione	HESFZGWRDUVOMS-FJNAKSJRSA-N				cas	86002-90-6;	;hmdb	HMDB00418;	;pmid	3002670	15356073	1879399	8038908	3995762	8001289	1567095;	;formula	C21H30O6
chebi:130904				N-[(3S,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h13-18,20,25-28,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27-,33-/m0/s1	PRNQDRDIWPOXBY-IZPIQJOWSA-N	608.813	C35H52N4O5	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4		chebi:24995		lincs	LSM-42453;	;formula	C35H52N4O5
chebi:103900				N2-(2,5-dimethoxyphenyl)-N4-(2-furanylmethyl)quinazoline-2,4-diamine		QSPBFFYAMKWNTF-UHFFFAOYSA-N	InChI=1S/C21H20N4O3/c1-26-14-9-10-19(27-2)18(12-14)24-21-23-17-8-4-3-7-16(17)20(25-21)22-13-15-6-5-11-28-15/h3-12H,13H2,1-2H3,(H2,22,23,24,25)	C21H20N4O3	376.409	COC1=CC(=C(C=C1)OC)NC2=NC3=CC=CC=C3C(=N2)NCC4=CC=CO4				lincs	LSM-15253;	;formula	C21H20N4O3
chebi:98894				(3S,6aR,8R,10aR)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		490.550	C24H34N4O7	QICYWJCDSALLPT-JYLXEMOASA-N	InChI=1S/C24H34N4O7/c1-26-6-8-27(9-7-26)23(30)11-18-3-4-19-22(35-18)14-32-13-17(29)12-28(19)24(31)25-16-2-5-20-21(10-16)34-15-33-20/h2,5,10,17-19,22,29H,3-4,6-9,11-15H2,1H3,(H,25,31)/t17-,18+,19+,22-/m0/s1	CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3C(=O)NC4=CC5=C(C=C4)OCO5)O				lincs	LSM-10273;	;formula	C24H34N4O7
chebi:101800				N-[(1R,3S,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		509.502	C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC5=C(C=CC(=C5)F)F	MRHMXTIRULDPKA-FBNDAJROSA-N	C27H25F2N3O5	InChI=1S/C27H25F2N3O5/c28-17-3-5-22(29)16(8-17)13-31-25(34)11-19-10-21-20-9-18(32-27(35)15-2-1-7-30-12-15)4-6-23(20)37-26(21)24(14-33)36-19/h1-9,12,19,21,24,26,33H,10-11,13-14H2,(H,31,34)(H,32,35)/t19-,21-,24+,26+/m0/s1				lincs	LSM-13162;	;formula	C27H25F2N3O5
chebi:124171				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide		InChI=1S/C30H35Cl2N3O5S/c1-20-16-35(21(2)19-36)30(37)15-23-14-24(33-41(38,39)25-7-5-4-6-8-25)10-12-28(23)40-29(20)18-34(3)17-22-9-11-26(31)27(32)13-22/h4-14,20-21,29,33,36H,15-19H2,1-3H3/t20-,21+,29+/m0/s1	620.589	C30H35Cl2N3O5S	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	CBQVGICLIDWTFD-BNJCFXFUSA-N		chebi:35358		lincs	LSM-35613;	;formula	C30H35Cl2N3O5S
chebi:107590				1-[3-(dimethylamino)propyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(phenylmethyl)urea		OOBJNYVCCUSPJH-UHFFFAOYSA-N	CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(CCCN(C)C)C(=O)NCC3=CC=CC=C3	C25H32N4O2	420.548	InChI=1S/C25H32N4O2/c1-18-11-12-19(2)23-22(18)15-21(24(30)27-23)17-29(14-8-13-28(3)4)25(31)26-16-20-9-6-5-7-10-20/h5-7,9-12,15H,8,13-14,16-17H2,1-4H3,(H,26,31)(H,27,30)				lincs	LSM-18946;	;formula	C25H32N4O2
chebi:79944				6beta-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate		CCC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	GACKBTMUYYITHY-XMWFLPSHSA-N	362.47810	C22H31FO3	6beta-Fluorotestosterone propionate	InChI=1S/C22H31FO3/c1-4-20(25)26-19-6-5-15-14-12-18(23)17-11-13(24)7-9-21(17,2)16(14)8-10-22(15,19)3/h11,14-16,18-19H,4-10,12H2,1-3H3/t14-,15-,16-,18+,19-,21+,22-/m0/s1				kegg	C15446;	;formula	C22H31FO3
chebi:53415				poly(ferrocenylene) macromolecule		polyferrocenylene	poly(ferrocenylene)	poly(ferrocenylene)s	polyferrocenes	polyferrocene	polyferrocenylenes	(C10H8Fe)n	poly(ferrocene)	poly(ferrocene)s				formula	(C10H8Fe)n
chebi:16914		chebi:9006	chebi:45521	chebi:26597		salicylic acid		2-hydroxybenzoic acid	o-Hydroxybenzoic acid	o-carboxyphenol	C7H6O3	InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)	2-HYDROXYBENZOIC ACID	o-hydroxybenzoic acid	OC(=O)c1ccccc1O	Salicylic acid	YGSDEFSMJLZEOE-UHFFFAOYSA-N	138.12070	2-carboxyphenol		chebi:25389		wikipedia	Salicylic_Acid;	;lincs	LSM-4763;	;kegg	D00097	C00805;	;formula	C7H6O3;	;beilstein	774890;	;metacyc	CPD-110;	;knapsack	C00000206;	;pmid	12865403	3425858	19816125	1650428	11016405	22770225	19400653;	;cas	69-72-7;	;pdbechem	SAL;	;hmdb	HMDB01895;	;gmelin	3418;	;drugbank	DB00936;	;reaxys	774890
chebi:97087				N-[(2R,3S,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		C1CC(C1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3CC3	C16H24N2O4	RGLUKSSVDYQFDC-RDBSUJKOSA-N	308.373	InChI=1S/C16H24N2O4/c19-9-14-13(18-16(21)10-4-5-10)7-6-12(22-14)8-15(20)17-11-2-1-3-11/h6-7,10-14,19H,1-5,8-9H2,(H,17,20)(H,18,21)/t12-,13+,14+/m1/s1				lincs	LSM-8466;	;formula	C16H24N2O4
chebi:74673		chebi:42978		5,6-dihydrouridine 5'-monophosphate		5,6-dihydro-5'-uridylic acid	326.19720	InChI=1S/C9H15N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h4,6-8,13-14H,1-3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1	C9H15N2O9P	5'-5,6-dihydrouridylic acid	5,6-dihydro-UMP	NBWDKGJHOHJBRJ-XVFCMESISA-N	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1CCC(=O)NC1=O		chebi:27232		pdbechem	H2U;	;kegg	C04639;	;reaxys	50752;	;formula	C9H15N2O9P
chebi:50024				o-aminophenylarsonous acid		InChI=1S/C6H8AsNO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9-10H,8H2	Nc1ccccc1[As](O)O	C6H8AsNO2	201.05486	AMGJLIVTYDAZGV-UHFFFAOYSA-N	(2-aminophenyl)arsonous acid		chebi:50020		beilstein	3088863;	;formula	C6H8AsNO2
chebi:103136				1-(2-fluorophenyl)-3-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea		ZHYLMLAAZLDJNG-JLSDUUJJSA-N	C20H27FN4O4	InChI=1S/C20H27FN4O4/c1-24-8-10-25(11-9-24)19(27)12-14-6-7-17(18(13-26)29-14)23-20(28)22-16-5-3-2-4-15(16)21/h2-7,14,17-18,26H,8-13H2,1H3,(H2,22,23,28)/t14-,17+,18+/m1/s1	406.452	CN1CCN(CC1)C(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3F				lincs	LSM-14481;	;formula	C20H27FN4O4
chebi:20676				5beta-stigmastane		[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@@H](CC)C(C)C	InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1	GKBHKNPLNHLYHT-LKHYOGBDSA-N	5beta-stigmastane	C29H52	400.72318		chebi:26773		formula	C29H52
chebi:39260				pyriproxyfen		CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1	Pyriproxyfen	321.36980	InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3	4-phenoxyphenyl (RS)-2-(2-pyridyloxy)propyl ether	C20H19NO3	NHDHVHZZCFYRSB-UHFFFAOYSA-N	2-[1-methyl-2-(4-phenoxyphenoxy)ethoxy]pyridine		chebi:35618		wikipedia	Pyriproxyfen;	;beilstein	6932868;	;kegg	C18605	D08455;	;formula	C20H19NO3;	;cas	95737-68-1;	;patent	US4751225	GB2140010;	;pmid	15969518	21036621	11466738	17569108	15756702	11754538	17437255	17582630	18485359;	;reaxys	6932868
chebi:99927				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		441.478	C23H27N3O6	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CN=CC=C4	HQZJCXNXJWTAKA-MRKDIWJRSA-N	InChI=1S/C23H27N3O6/c1-30-13-22(29)26-15-4-5-19-17(7-15)18-8-16(31-20(12-27)23(18)32-19)9-21(28)25-11-14-3-2-6-24-10-14/h2-7,10,16,18,20,23,27H,8-9,11-13H2,1H3,(H,25,28)(H,26,29)/t16-,18+,20+,23-/m1/s1				lincs	LSM-11306;	;formula	C23H27N3O6
chebi:62760				(-)-beta-curcumene		204.35110	beta-curcumene	C[C@H](CCC=C(C)C)C1=CCC(C)=CC1	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,11,14H,5,7,9-10H2,1-4H3/t14-/m1/s1	(-)-beta-curcumene	JXZQZARENYGJMK-CQSZACIVSA-N	1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,4-diene	C15H24		chebi:62759		formula	C15H24;	;cas	28976-67-2;	;metacyc	CPD-11392;	;reaxys	5791054;	;knapsack	C00011630;	;pmid	20175559	20201526
chebi:118471				2-[(2R,5S,6R)-5-benzamido-6-(hydroxymethyl)-2-oxanyl]acetic acid methyl ester		FMDKDGDDTIJRQT-RDBSUJKOSA-N	COC(=O)C[C@H]1CC[C@@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2	InChI=1S/C16H21NO5/c1-21-15(19)9-12-7-8-13(14(10-18)22-12)17-16(20)11-5-3-2-4-6-11/h2-6,12-14,18H,7-10H2,1H3,(H,17,20)/t12-,13+,14+/m1/s1	C16H21NO5	307.342				lincs	LSM-29920;	;formula	C16H21NO5
chebi:50508				phentermine(1+)		InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3/p+1	150.24078	CC(C)([NH3+])Cc1ccccc1	C10H16N	DHHVAGZRUROJKS-UHFFFAOYSA-O				formula	C10H16N
chebi:100289				(2R,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile		InChI=1S/C22H21N3O2/c23-13-19-21(17-10-8-16(9-11-17)15-5-1-2-6-15)20(14-26)25(19)22(27)18-7-3-4-12-24-18/h3-5,7-12,19-21,26H,1-2,6,14H2/t19-,20+,21+/m0/s1	359.422	C22H21N3O2	MYJKJHLNWUIKMG-PWRODBHTSA-N	C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)C4=CC=CC=N4)CO				lincs	LSM-11664;	;formula	C22H21N3O2
chebi:129872				2-cyclopropyl-1-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(2-pyridinylmethyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		C26H30N4O3	446.542	InChI=1S/C26H30N4O3/c1-33-19-7-8-20-21(11-19)28-25-22(13-31)29(12-18-4-2-3-9-27-18)14-26(24(20)25)15-30(16-26)23(32)10-17-5-6-17/h2-4,7-9,11,17,22,28,31H,5-6,10,12-16H2,1H3/t22-/m0/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)C(=O)CC5CC5)CC6=CC=CC=N6)CO	ONCARCJPOIEUSJ-QFIPXVFZSA-N				lincs	LSM-41423;	;formula	C26H30N4O3
chebi:113259				LSM-24670		C27H27NO2	397.510	InChI=1S/C27H27NO2/c1-15(2)16-9-11-17(12-10-16)22-23-20(13-27(3,4)14-21(23)29)28-25-18-7-5-6-8-19(18)26(30)24(22)25/h5-12,15,22,24H,13-14H2,1-4H3	DUTCISDEQLDGHW-UHFFFAOYSA-N	CC(C)C1=CC=C(C=C1)C2C3C(=NC4=C2C(=O)CC(C4)(C)C)C5=CC=CC=C5C3=O				lincs	LSM-24670;	;formula	C27H27NO2
chebi:99783				(2R,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		InChI=1S/C24H23FN2O2/c25-20-8-4-7-19(13-20)24(29)27-21(14-26)23(22(27)15-28)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h4-5,7-13,21-23,28H,1-3,6,15H2/t21-,22+,23+/m0/s1	BSEGMNXKWUIHHS-YTFSRNRJSA-N	C24H23FN2O2	390.451	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)C4=CC(=CC=C4)F)CO				lincs	LSM-11162;	;formula	C24H23FN2O2
chebi:36627				1,6-naphthyridine		130.14672	VSOSXKMEQPYESP-UHFFFAOYSA-N	C8H6N2	c1cnc2ccncc2c1	1,6-pyridopyridine	InChI=1S/C8H6N2/c1-2-7-6-9-5-3-8(7)10-4-1/h1-6H	1,6-naphthyridine	1,6-diazanaphthalene		chebi:36624		cas	253-72-5;	;beilstein	109369;	;gmelin	2399721;	;formula	C8H6N2
chebi:37492		chebi:4266	chebi:21119		D-xylose 5-phosphate		D-xylose 5-(dihydrogen phosphate)	InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5+/m0/s1	D-Xylose-5-phosphate	PPQRONHOSHZGFQ-VPENINKCSA-N	O[C@H](COP(O)(O)=O)[C@H](O)[C@@H](O)C=O	230.10980	C5H11O8P	5-O-phosphono-D-xylose				beilstein	1728059;	;kegg	C06814;	;reaxys	1728059;	;formula	C5H11O8P
chebi:129242				1-[(2R,3R)-6-acetyl-2-(hydroxymethyl)-3-[4-(2-methylphenyl)phenyl]-1,6-diazaspiro[3.3]heptan-1-yl]-2-cyclopropylethanone		418.529	CC1=CC=CC=C1C2=CC=C(C=C2)[C@@H]3[C@@H](N(C34CN(C4)C(=O)C)C(=O)CC5CC5)CO	C26H30N2O3	InChI=1S/C26H30N2O3/c1-17-5-3-4-6-22(17)20-9-11-21(12-10-20)25-23(14-29)28(24(31)13-19-7-8-19)26(25)15-27(16-26)18(2)30/h3-6,9-12,19,23,25,29H,7-8,13-16H2,1-2H3/t23-,25+/m0/s1	YFWUDGWAZBUJGR-UKILVPOCSA-N				lincs	LSM-40793;	;formula	C26H30N2O3
chebi:102051				N-[(2R,4aR,12aR)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NC5=CC(=CC=C5)OC	C29H35N3O7	VRPVHEJOGHTQDQ-NOOIUNMQSA-N	537.605	InChI=1S/C29H35N3O7/c1-32-24-8-7-22(16-27(33)30-19-4-3-5-21(14-19)36-2)39-26(24)17-38-25-9-6-20(15-23(25)29(32)35)31-28(34)18-10-12-37-13-11-18/h3-6,9,14-15,18,22,24,26H,7-8,10-13,16-17H2,1-2H3,(H,30,33)(H,31,34)/t22-,24-,26+/m1/s1		chebi:13248		lincs	LSM-13411;	;formula	C29H35N3O7
chebi:9696				Tricornine		Tricornine	InChI=1S/C27H43NO8/c1-7-28-12-24(13-36-14(2)29)9-8-18(33-4)26-16-10-15-17(32-3)11-25(30,19(16)20(15)34-5)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23?,24+,25-,26+,27-/m1/s1	STJQAAPRZLERIZ-VEUWJJFUSA-N	509.633	C27H43NO8	CCN1C[C@]2(COC(C)=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14				cas	26871-60-3;	;kegg	C08715;	;knapsack	C00001671;	;formula	C27H43NO8
chebi:68631				tetrasulfocyanine acid		770.91000	WKWHOLCUESSZIQ-UHFFFAOYSA-N	CC(\\C=C\\C=C1\\N(CCS(O)(=O)=O)c2ccc(cc2C1(C)C)S(O)(=O)=O)=C/C=C/C1=[N+](CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S(O)(=O)=O	C32H38N2O12S4	2-(2-{(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)-1,3-dihydro-2H-indol-2-ylidene]-4-methylhepta-1,3,5-trien-1-yl}-3,3-dimethyl-5-sulfo-3H-indolium-1-yl)ethanesulfonate	InChI=1S/C32H38N2O12S4/c1-22(8-6-10-29-31(2,3)25-20-23(49(41,42)43)12-14-27(25)33(29)16-18-47(35,36)37)9-7-11-30-32(4,5)26-21-24(50(44,45)46)13-15-28(26)34(30)17-19-48(38,39)40/h6-15,20-21H,16-19H2,1-5H3,(H3-,35,36,37,38,39,40,41,42,43,44,45,46)		chebi:33555		reaxys	21233641;	;formula	C32H38N2O12S4
chebi:83253				fluoxastrobin		UFEODZBUAFNAEU-NLRVBDNBSA-N	CO\\N=C(\\C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F	C21H16ClFN4O5	InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+	(1E)-(2-((6-(2-chlorophenoxy)-5-fluoro-4-pyrimidinyl)oxy)phenyl)(5,6-dihydro-1,4,2-dioxazin-3-yl)methanone O-methyloxime	458.82700	(E)-1-(2-{[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy}phenyl)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine		chebi:35618	chebi:36816		pesticides	fluoxastrobin;	;formula	C21H16ClFN4O5;	;cas	361377-29-9;	;patent	NZ554381	EP2319308;	;agr	IND500677369;	;reaxys	11322454
chebi:129305				1-[(3aR,4S,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone		InChI=1S/C22H25FN2O3/c1-24-19-8-5-15(14-3-6-16(23)7-4-14)11-18(19)22-17(20(24)12-26)9-10-25(22)21(27)13-28-2/h3-8,11,17,20,22,26H,9-10,12-13H2,1-2H3/t17-,20+,22-/m0/s1	384.445	CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC=C(C=C4)F)C(=O)COC)CO	OWZWTDQWRCAHMI-WEYGHZABSA-N	C22H25FN2O3				lincs	LSM-40856;	;formula	C22H25FN2O3
chebi:17198		chebi:23879	chebi:4688	chebi:14193		dolichyl N-acetyl-alpha-D-glucosaminyl phosphate		Dolichyl N-acetyl-alpha-D-glucosaminyl phosphate	alpha-(3-methylbut-2-en-1-yl)-omega-{4-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxy)(hydroxy)phosphoryloxy]-2-methylbutyl}poly[(2E)-2-methylbut-2-ene-1,4-diyl]	C28H50NO9P(C5H8)n		chebi:24274		kegg	C04678;	;formula	C28H50NO9P(C5H8)n
chebi:127976				(6R,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C28H29FN2O3	InChI=1S/C28H29FN2O3/c29-23-14-12-22(13-15-23)28(34)30-16-24-27(25(18-32)31(24)26(33)17-30)21-10-8-20(9-11-21)7-3-6-19-4-1-2-5-19/h8-15,19,24-25,27,32H,1-2,4-6,16-18H2/t24-,25-,27+/m0/s1	460.541	XFRFIHVPRYILDM-OHSXHVKISA-N	C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F				lincs	LSM-39532;	;formula	C28H29FN2O3
chebi:37402				(1,4,8,11-tetraazacyclotetradecane)copper(2+)		[Cu++].C1CNCCNCCCNCCNC1	(1,4,8,11-tetraazacyclotetradecane-kappa(4)N)copper(2+)	1,4,8,11-TETRAAZA-CYCLOTETRADECANE CU(II)	(1,4,8,11-tetraazacyclotetradecane)copper(II)	263.87052	[Cu(cyclam)](2+)	C10H24CuN4	PFFRGXSRPUXLRK-UHFFFAOYSA-N	InChI=1S/C10H24N4.Cu/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;/h11-14H,1-10H2;/q;+2	(1,4,8,11-tetraazacyclotetradecane-kappa(4)N)copper(II)				pdbechem	MM1;	;gmelin	4354	2138513;	;formula	C10H24CuN4
chebi:123489				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S,5S,6R)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetamide		477.459	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC3=C(C=C2)OCO3)CO)NC(=O)NC4=C(C=CC(=C4)F)F	RFHDZNJROOVZQK-WJPUGNRLSA-N	InChI=1S/C23H25F2N3O6/c24-14-2-4-16(25)18(8-14)28-23(31)27-17-5-3-15(34-21(17)11-29)9-22(30)26-10-13-1-6-19-20(7-13)33-12-32-19/h1-2,4,6-8,15,17,21,29H,3,5,9-12H2,(H,26,30)(H2,27,28,31)/t15-,17-,21-/m0/s1	C23H25F2N3O6				lincs	LSM-34931;	;formula	C23H25F2N3O6
chebi:61910				very long-chain fatty acyl-CoA		VLCFA-coenzyme As	VLCA-coenzyme A	very long-chain acyl-coenzyme A	very long-chain acyl-CoA	VLCFA-coenzyme A	VLCFA-CoAs	very long-chain fatty acyl-coenzyme A	very long-chain fatty acyl-coenzyme As	VLCFA-CoA		chebi:37554		pmid	16768463	20798351	20360933	20530735
chebi:75859				quercetin 3-O-alpha-D-rhamnofuranoside		448.37690	C21H20O11	OEKUVLQNKPXSOY-AJHQDFKQSA-N	C[C@@H](O)[C@H]1O[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@@H](O)[C@H]1O	InChI=1S/C21H20O11/c1-7(22)18-16(28)17(29)21(31-18)32-20-15(27)14-12(26)5-9(23)6-13(14)30-19(20)8-2-3-10(24)11(25)4-8/h2-7,16-18,21-26,28-29H,1H3/t7-,16-,17+,18-,21-/m1/s1	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl alpha-D-rhamnofuranoside	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-D-mannofuranoside		chebi:75858		reaxys	1359970;	;formula	C21H20O11
chebi:3011				benazepril		XPCFTKFZXHTYIP-PMACEKPBSA-N	CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(O)=O)C1=O	benazeprilum	1H-1-Benzazepine-1-acetic acid, 3-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-2,3,4,5-tetrahydro-2-oxo-, (S-(R*,R*))-	C24H28N2O5	[(3S)-3-{[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid	424.48950	benazepril	InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1	Benazepril		chebi:23990	chebi:24995	chebi:36244		wikipedia	Benazepril;	;lincs	LSM-5609;	;kegg	C06843	D07499;	;hmdb	HMDB14682;	;formula	C24H28N2O5;	;patent	US4410520	EP72352;	;cas	86541-75-5;	;drugbank	DB00542;	;pmid	25738503	25784709	25912588	25224804;	;metacyc	CPD-15329;	;reaxys	4302258
chebi:78189				alkylacylglycero-3-phosphocholine		C[N+](C)(C)CCOP([O-])(=O)OCC(CO[*])O[*]	C9H18NO7PR2	monoalkylmonoacylglycero-3-phosphocholine		chebi:36313		formula	C9H18NO7PR2
chebi:125707				[(3aS,4S,9bS)-8-(2-fluorophenyl)-5-methyl-1-[(4-methyl-4H-imidazol-2-yl)sulfonyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		InChI=1S/C23H25FN4O3S/c1-14-12-25-23(26-14)32(30,31)28-10-9-17-21(13-29)27(2)20-8-7-15(11-18(20)22(17)28)16-5-3-4-6-19(16)24/h3-8,11-12,14,17,21-22,29H,9-10,13H2,1-2H3/t14?,17-,21+,22-/m0/s1	XWWQXQSAOXPZDK-ZDUJPSQASA-N	C23H25FN4O3S	456.535	CC1C=NC(=N1)S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C5=CC=CC=C5F)N([C@@H]3CO)C				lincs	LSM-37276;	;formula	C23H25FN4O3S
chebi:78293				ophiobolin F		Ophiobolene	358.60040	C25H42O	(7Z)-ophiobola-7,19-dien-3-ol	C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2(C)C[C@H]3[C@H](CC[C@@]3(C)O)\\C(C)=C/C[C@@H]12	JNYWQVTXIGGOTC-AIKDQUDGSA-N	ophiobolin F	InChI=1S/C25H42O/c1-17(2)8-7-9-18(3)20-12-14-24(5)16-23-21(13-15-25(23,6)26)19(4)10-11-22(20)24/h8,10,18,20-23,26H,7,9,11-16H2,1-6H3/b19-10-/t18-,20+,21+,22-,23-,24+,25+/m0/s1		chebi:26878		pmid	23324037;	;kegg	C16818;	;formula	C25H42O;	;cas	20098-89-9;	;reaxys	2293575;	;metacyc	CPD-16664
chebi:69050				Merulin D		C15H24O5	284.34810	HYSZRAXVRXDIDT-ATGSNQNLSA-N	CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@@]12CC[C@]3(O)CO	InChI=1S/C15H24O5/c1-12(2)5-4-10(17)13(3)15(12)7-6-14(18,9-16)11(8-15)19-20-13/h11,16,18H,4-9H2,1-3H3/t11-,13+,14-,15-/m0/s1				chemspider	27025739;	;pmid	21954864;	;formula	C15H24O5
chebi:103426				1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	C35H47N5O5	617.780	InChI=1S/C35H47N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,41H,8-10,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26-,27-,33-/m0/s1	LMYACBAJSFEPOG-KIAQLKRMSA-N		chebi:24995		lincs	LSM-14770;	;formula	C35H47N5O5
chebi:115158				1-(3-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		BCUUTPUMPAWJAT-SAHWJRBASA-N	C25H33FN4O4	InChI=1S/C25H33FN4O4/c1-16-13-29(3)17(2)15-34-22-10-9-20(12-21(22)24(31)30(4)14-23(16)33-5)28-25(32)27-19-8-6-7-18(26)11-19/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17+,23-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C	472.553		chebi:24995		lincs	LSM-26618;	;formula	C25H33FN4O4
chebi:89657				PC(16:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))		Lecithin	GPCho(16:1n7/22:5n6)	GPCho(16:1/22:5)	Phosphatidylcholine(16:1n7/22:5n6)	Phosphatidylcholine(16:1w7/22:5w6)	PC(38:6)	PC(16:1/22:5)	PC aa C38:6	806.105	1-Palmitoleoyl-2-osbondoyl-sn-glycero-3-phosphocholine	GPCho(16:1w7/22:5w6)	WCODZEYPAWOVBI-UMQSOSPQSA-N	PC(16:1n7/22:5n6)	C46H80NO8P	PC(16:1w7/22:5w6)	(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(9Z)-hexadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16-17,19-21,23-24,27,29,33,35,44H,6-13,15,18,22,25-26,28,30-32,34,36-43H2,1-5H3/b16-14-,19-17-,21-20-,24-23-,29-27-,35-33-/t44-/m1/s1	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(16:1/22:5)	Phosphatidylcholine(38:6)	1-Palmitoleoyl-2-docosapentaenoyl-sn-glycero-3-phosphocholine	GPCho(38:6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08022;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H80NO8P;	;pmid	24023812
chebi:97106				2-[(2R,4aS,12aS)-5-methyl-8-[[(3-methylanilino)-oxomethyl]amino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-chlorophenyl)methyl]acetamide		C31H33ClN4O5	CC1=CC(=CC=C1)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@@H](O4)CC(=O)NCC5=CC=CC=C5Cl)N(C3=O)C	577.072	InChI=1S/C31H33ClN4O5/c1-19-6-5-8-21(14-19)34-31(39)35-22-10-13-27-24(15-22)30(38)36(2)26-12-11-23(41-28(26)18-40-27)16-29(37)33-17-20-7-3-4-9-25(20)32/h3-10,13-15,23,26,28H,11-12,16-18H2,1-2H3,(H,33,37)(H2,34,35,39)/t23-,26+,28-/m1/s1	SECMWWJMRQEFAV-RXWNPYQGSA-N				lincs	LSM-8485;	;formula	C31H33ClN4O5
chebi:86139				N-methyl-L-alpha-amino acid zwitterion		C3H6NO2R	C[NH2+][C@@H]([*])C([O-])=O	an N-methyl-L-amino acid				formula	C3H6NO2R
chebi:105295				N-[4-(1-pyrrolidinylsulfonyl)phenyl]-2-thiophen-2-ylacetamide		C16H18N2O3S2	ZMYUHWNQSIRLEL-UHFFFAOYSA-N	350.458	InChI=1S/C16H18N2O3S2/c19-16(12-14-4-3-11-22-14)17-13-5-7-15(8-6-13)23(20,21)18-9-1-2-10-18/h3-8,11H,1-2,9-10,12H2,(H,17,19)	C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)CC3=CC=CS3		chebi:35358		lincs	LSM-16658;	;formula	C16H18N2O3S2
chebi:89922				Lacto-N-difucohexaose		O-6-Deoxy-a-L-galactopyranosyl-(1->4)-O-[O-6-deoxy-a-L-galactopyranosyl-(1->2)-b-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)-D-Glucose	O([C@@H]([C@H](O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)[C@@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)C=O)[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)CO)[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO	PSJVAGXZRSPYJB-UUXGNFCPSA-N	N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R)-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-hydroxy-1-oxo-2-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide	Lacto-N-difucohexaose I	C38H65NO29	LND I	999.914	LNDFH-I	O-6-Deoxy-alpha-L-galactopyranosyl-(1->4)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-D-Glucose	O-6-Deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-2-acetamido-2-deoxy-b-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)-D-Glucopyranose	LND 1	InChI=1S/C38H65NO29/c1-9-18(46)24(52)28(56)35(59-9)64-16(8-44)32(67-38-33(27(55)22(50)14(6-42)63-38)68-36-29(57)25(53)19(47)10(2)60-36)31(15(7-43)65-37-30(58)26(54)21(49)13(5-41)62-37)66-34-17(39-11(3)45)23(51)20(48)12(4-40)61-34/h7,9-10,12-38,40-42,44,46-58H,4-6,8H2,1-3H3,(H,39,45)/t9-,10-,12+,13+,14+,15-,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36-,37+,38+/m0/s1	O-6-Deoxy-alpha-L-galactopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-O-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-D-Glucopyranose				cas	16789-38-1;	;hmdb	HMDB06580;	;pmid	12568665	11787698	17375110	15343178;	;formula	C38H65NO29
chebi:106889				N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C	531.728	VTJNXDUZLOWMHH-QKFCCHLXSA-N	InChI=1S/C30H49N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22-,23+,28-/m0/s1	C30H49N3O5		chebi:24995		lincs	LSM-18243;	;formula	C30H49N3O5
chebi:48703				tashiromine		rel-(8R,8aS)-octahydroindolizin-8-ylmethanol	C9H17NO				beilstein	4954563;	;formula	C9H17NO
chebi:111986				N-[(4R,7R,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		481.607	InChI=1S/C23H35N3O6S/c1-15-12-26(22(27)10-17-6-7-17)16(2)14-32-20-9-8-18(24-33(5,29)30)11-19(20)23(28)25(3)13-21(15)31-4/h8-9,11,15-17,21,24H,6-7,10,12-14H2,1-5H3/t15-,16-,21-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3	VDBLZQGQIDKANX-WHSLLNHNSA-N	C23H35N3O6S		chebi:24995		lincs	LSM-23399;	;formula	C23H35N3O6S
chebi:73974				13,14-dihydro-15-oxo-20-carboxy-PGF2alpha		(5Z,9alpha,11alpha)-9,11-dihydroxy-15-oxoprost-5-ene-1,20-dioic acid	InChI=1S/C20H32O7/c21-14(7-5-6-10-20(26)27)11-12-16-15(17(22)13-18(16)23)8-3-1-2-4-9-19(24)25/h1,3,15-18,22-23H,2,4-13H2,(H,24,25)(H,26,27)/b3-1-/t15-,16-,17+,18-/m1/s1	19-carboxy-13,14-dihydro-20-nor-15-oxoprostaglandin F2alpha	384.46390	C20H32O7	ZOMSIHPATHBPLP-WBIFQALJSA-N	19-carboxy-13,14-dihydro-20-nor-15-oxo-PGF2alpha	O[C@@H]1C[C@H](O)[C@H](C\\C=C/CCCC(O)=O)[C@H]1CCC(=O)CCCCC(O)=O		chebi:36145	chebi:36066	chebi:17087		formula	C20H32O7
chebi:38339				formamidopyrimidine		formamidopyrimidines		chebi:24079		formula	
chebi:76457				(3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA(4-)		(3R,8Z,11Z,14Z,17Z)-3-hydroxyeicosatetraenoyl-CoA(4-)	C41H62N7O18P3S	1065.95300	(R)-3-hydroxy-(8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,8Z,11Z,14Z,17Z)-3-hydroxyicosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-coenzyme A(4-)	PCGPHLMAAZKQFQ-DZWSBZNUSA-J	InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-30,34-36,40,49,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b6-5-,9-8-,12-11-,15-14-/t29-,30-,34-,35-,36+,40-/m1/s1	(3R)-hydroxy-(8Z,11Z,14Z,17Z)-eicosatetraenoyl-CoA	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(3R,8Z,11Z,14Z,17Z)-3-hydroxyeicosatetraenoyl-coenzyme A(4-)		chebi:57319	chebi:65102		formula	C41H62N7O18P3S
chebi:33551				organosulfonic acid		81.07100	OS([*])(=O)=O	HO3SR	sulfonic acids	organosulfonic acids				formula	HO3SR
chebi:7904				Pamidronate disodium		Pamidronate disodium	Pamidronate disodium pentahydrate	C3H9NO7P2.2Na.5H2O				cas	109552-15-0;	;kegg	D00941;	;formula	C3H9NO7P2.2Na.5H2O
chebi:104376				1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		DCHCVUMEJAAHBI-RLSLOFABSA-N	C27H39N5O4	497.631	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C	InChI=1S/C27H39N5O4/c1-6-11-29-27(34)30-22-7-8-24-23(14-22)26(33)31(4)17-25(35-5)19(2)15-32(20(3)18-36-24)16-21-9-12-28-13-10-21/h7-10,12-14,19-20,25H,6,11,15-18H2,1-5H3,(H2,29,30,34)/t19-,20-,25-/m0/s1		chebi:24995		lincs	LSM-15740;	;formula	C27H39N5O4
chebi:75947				c[G(2',5')pA(3',5')p]		XRILCFTWUCUKJR-INFSMZHSSA-N	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]1[C@@H]2O)O[C@H]([C@@H]3O)n1cnc2c(N)ncnc12	674.41130	InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1	2-amino-9-[(5R,7R,8R,12aR,14R,15R,15aS,16R)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxy-2,10-dioxidooctahydro-12H-5,8-methanofuro[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecin-7-yl]-1,9-dihydro-6H-purin-6-one	C20H24N10O13P2				pmid	23910378	23722158;	;formula	C20H24N10O13P2;	;metacyc	CPD-15224
chebi:72336				2,6-diamino-2,3,6-trideoxy-alpha-D-glucose		2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranose	2,6-diamino-2,3,6-trideoxy-alpha-D-glucopyranose	CEGXIUROHCNLCL-MOJAZDJTSA-N	NC[C@H]1O[C@H](O)[C@H](N)C[C@@H]1O	162.18700	C6H14N2O3	InChI=1S/C6H14N2O3/c7-2-5-4(9)1-3(8)6(10)11-5/h3-6,9-10H,1-2,7-8H2/t3-,4+,5-,6+/m1/s1	2,3,6-TRIDEOXY-2,6-DIAMINO GLUCOSE				pdbechem	TOC;	;formula	C6H14N2O3
chebi:120240				[(2S,3S,6R)-3-amino-6-[2-[4-(3-fluorophenyl)-1-triazolyl]ethyl]-2-oxanyl]methanol		InChI=1S/C16H21FN4O2/c17-12-3-1-2-11(8-12)15-9-21(20-19-15)7-6-13-4-5-14(18)16(10-22)23-13/h1-3,8-9,13-14,16,22H,4-7,10,18H2/t13-,14+,16-/m1/s1	C1C[C@@H]([C@H](O[C@H]1CCN2C=C(N=N2)C3=CC(=CC=C3)F)CO)N	320.363	BTTZOQWZJWSOIH-IJEWVQPXSA-N	C16H21FN4O2				lincs	LSM-31683;	;formula	C16H21FN4O2
chebi:126299				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		InChI=1S/C25H33N3O7S/c1-16-11-28(17(2)14-29)25(30)20-10-19(26-36(4,31)32)6-8-21(20)35-24(16)13-27(3)12-18-5-7-22-23(9-18)34-15-33-22/h5-10,16-17,24,26,29H,11-15H2,1-4H3/t16-,17+,24+/m1/s1	519.612	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	BIPWQDPXNYPYPT-KCYKTTMJSA-N	C25H33N3O7S		chebi:35358		lincs	LSM-37865;	;formula	C25H33N3O7S
chebi:47843				dithiane		dithiacyclohexane	C4H8S2	dithiane	Dithian				formula	C4H8S2
chebi:58433				1D-myo-inositol 1-phosphate(2-)		C6H11O9P	258.11990	InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m1/s1	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O	1D-myo-inositol 1-phosphate dianion	1D-myo-inositol 1-phosphate	INAPMGSXUVUWAF-UOTPTPDRSA-L	(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate		chebi:84139		pdbechem	IPD;	;metacyc	D-MYO-INOSITOL-1-MONOPHOSPHATE;	;formula	C6H11O9P;	;pmid	17439666
chebi:72888				cardiolipin 70:2(2-)		C79H148O17P2	CL 70:2		chebi:62237		pmid	18454555	18373617	18703489;	;formula	C79H148O17P2
chebi:123077				2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C24H30N4O5	AXSMPGQCOGKKGU-OFYLTFBOSA-N	454.520	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=NC=C4	InChI=1S/C24H30N4O5/c1-28(2)13-23(31)27-16-3-4-20-18(9-16)19-10-17(32-21(14-29)24(19)33-20)11-22(30)26-12-15-5-7-25-8-6-15/h3-9,17,19,21,24,29H,10-14H2,1-2H3,(H,26,30)(H,27,31)/t17-,19+,21+,24-/m1/s1		chebi:22475		lincs	LSM-34520;	;formula	C24H30N4O5
chebi:115888				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		LSBAXAJPBMYKOG-RZQQEMMASA-N	C21H35N3O5S	441.587	InChI=1S/C21H35N3O5S/c1-7-10-24-12-15(2)20(28-5)13-23(4)21(25)18-9-8-17(22-30(6,26)27)11-19(18)29-14-16(24)3/h8-9,11,15-16,20,22H,7,10,12-14H2,1-6H3/t15-,16+,20+/m0/s1	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C		chebi:24995		lincs	LSM-27345;	;formula	C21H35N3O5S
chebi:73663				Thr-His		C10H16N4O4	L-Thr-L-His	L-threonyl-L-histidine	InChI=1S/C10H16N4O4/c1-5(15)8(11)9(16)14-7(10(17)18)2-6-3-12-4-13-6/h3-5,7-8,15H,2,11H2,1H3,(H,12,13)(H,14,16)(H,17,18)/t5-,7+,8+/m1/s1	TH	WXVIGTAUZBUDPZ-DTLFHODZSA-N	T-H	C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O	256.25840		chebi:46761		hmdb	HMDB29063;	;reaxys	8704532;	;formula	C10H16N4O4
chebi:27715		chebi:1474	chebi:19986		3-chlorocatechol		3-chloropyrocatechol	GQKDZDYQXPOXEM-UHFFFAOYSA-N	144.55540	InChI=1S/C6H5ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H	3-Chlorocatechol	3-chlorocatechol	C6H5ClO2	3-chlorobenzene-1,2-diol	Oc1cccc(Cl)c1O				cas	4018-65-9;	;kegg	C05618;	;formula	C6H5ClO2;	;gmelin	601665;	;um-bbd_compid	c0144;	;beilstein	1936442
chebi:69458				myricetin-3-O-beta-D-xylopyranoside		5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl beta-D-xylopyranoside	InChI=1S/C20H18O12/c21-7-3-8(22)13-12(4-7)31-18(6-1-9(23)14(26)10(24)2-6)19(16(13)28)32-20-17(29)15(27)11(25)5-30-20/h1-4,11,15,17,20-27,29H,5H2/t11-,15+,17-,20+/m1/s1	450.34970	SBEOEJNITMVWLK-CFSKSFDZSA-N	C20H18O12	O[C@@H]1CO[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O				pmid	21875046;	;formula	C20H18O12;	;reaxys	7697312
chebi:123199				5-[(3-nitro-2-pyridinyl)thio]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine		C10H9N5O2S2	GQTQOVVLIYWWGP-UHFFFAOYSA-N	C=CCNC1=NN=C(S1)SC2=C(C=CC=N2)[N+](=O)[O-]	InChI=1S/C10H9N5O2S2/c1-2-5-12-9-13-14-10(19-9)18-8-7(15(16)17)4-3-6-11-8/h2-4,6H,1,5H2,(H,12,13)	295.343		chebi:35683		lincs	LSM-34641;	;formula	C10H9N5O2S2
chebi:87953				9-ribosyl-trans-zeatin 5'-triphosphate(4-)		587.266	N-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-5'-O-({[(phosphonatooxy)phosphinato]oxy}phosphinato)adenosine	9-ribosyl-trans-zeatin 5'-triphosphate	InChI=1S/C15H24N5O14P3/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(32-15)5-31-36(27,28)34-37(29,30)33-35(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,29,30)(H,16,17,18)(H2,24,25,26)/p-4/b8-2+/t9-,11-,12-,15-/m1/s1	AOFQQLZNDSBFLN-HNNGNKQASA-J	C15H20N5O14P3	N(C=1N=CN=C2C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@@H](O)[C@H]3O)C/C=C(/CO)\\C				pmid	15280363;	;formula	C15H20N5O14P3;	;metacyc	CPD-4202
chebi:118877				N-[2-[(2S,5S,6R)-5-[[(2-fluorophenyl)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-1,3-benzodioxole-5-carboxamide		444.454	C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)C2=CC3=C(C=C2)OCO3)CO)NC(=O)C4=CC=CC=C4F	InChI=1S/C23H25FN2O6/c24-17-4-2-1-3-16(17)23(29)26-18-7-6-15(32-21(18)12-27)9-10-25-22(28)14-5-8-19-20(11-14)31-13-30-19/h1-5,8,11,15,18,21,27H,6-7,9-10,12-13H2,(H,25,28)(H,26,29)/t15-,18-,21-/m0/s1	DNUVWNCDCIVCLB-XERREHJYSA-N	C23H25FN2O6				lincs	LSM-30326;	;formula	C23H25FN2O6
chebi:73188				6beta-(\{5-[(p-aminophenyl)imino]pentylidene\}amino)penicillanic acid		C19H24N4O3S	InChI=1S/C19H24N4O3S/c1-19(2)15(18(25)26)23-16(24)14(17(23)27-19)22-11-5-3-4-10-21-13-8-6-12(20)7-9-13/h6-11,14-15,17H,3-5,20H2,1-2H3,(H,25,26)/t14-,15+,17-/m1/s1	hapten PAPA	(2S,5R,6R)-6-({5-[(4-aminophenyl)imino]pentylidene}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	hapten 1 PAPA	6-[(p-hydroxybenzylidene)amino]penicillanic acid	[H]C(CCCC([H])=Nc1ccc(N)cc1)=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H]	BHEVULAQHTXCQV-HLLBOEOZSA-N	6beta-({5-[(4-aminophenyl)imino]pentylidene}amino)-2,2-dimethylpenam-3alpha-carboxylic acid	388.48400		chebi:17334		pmid	23452214;	;formula	C19H24N4O3S
chebi:48952				cyclohex-3-enone		VNLZLLDMKRKVEX-UHFFFAOYSA-N	InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h1-2H,3-5H2	O=C1CCC=CC1	C6H8O	3-cyclohexen-1-one	96.12712	cyclohex-3-en-1-one		chebi:48951		cas	4096-34-8;	;beilstein	1852029;	;gmelin	505485;	;formula	C6H8O
chebi:57394				stearoyl-CoA(4-)		stearoyl-coenzyme A(4-)	SIARJEKBADXQJG-LFZQUHGESA-J	stearoyl-coenzyme A tetraanion	3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} diphosphate)	C39H66N7O17P3S	InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/t28-,32-,33-,34+,38-/m1/s1	1029.96400	CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	stearoyl-CoA tetraanion	octadecanoyl-CoA		chebi:83139	chebi:77332		formula	C39H66N7O17P3S
chebi:16415		chebi:26356	chebi:8591	chebi:14958		protopine		Corydinine	Macleyine	Fumarine	protopine	GPTFURBXHJWNHR-UHFFFAOYSA-N	7-methyl-2,3:9,10-bis[methylenebis(oxy)]-7,13a-secoberbin-13a-one	4,6,7,14-Tetrahydro-5-methyl-bis(1,3)benzodioxolo(4,5-c-5',6'-g)azecin-13(5H)-one	Protopine	C20H19NO5	CN1CCc2cc3OCOc3cc2C(=O)Cc2ccc3OCOc3c2C1	353.36860	InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3	7-methyl-6,8,9,16-tetrahydrobis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-15(7H)-one				lincs	LSM-3874;	;kegg	C05189;	;formula	C20H19NO5;	;cas	130-86-9;	;pmid	22029392;	;knapsack	C00001906
chebi:109001				N-[(1,2-dimethyl-5-indolyl)methyl]-4-methoxybenzenesulfonamide		InChI=1S/C18H20N2O3S/c1-13-10-15-11-14(4-9-18(15)20(13)2)12-19-24(21,22)17-7-5-16(23-3)6-8-17/h4-11,19H,12H2,1-3H3	C18H20N2O3S	344.430	CC1=CC2=C(N1C)C=CC(=C2)CNS(=O)(=O)C3=CC=C(C=C3)OC	CNISVKFXGVWDNN-UHFFFAOYSA-N		chebi:35358		lincs	LSM-20399;	;formula	C18H20N2O3S
chebi:75304				1-palmitoyl-2-myristoyl-sn-glycero-3-phosphocholine		UIXXHROAQSBBOV-PSXMRANNSA-N	(2R)-3-(hexadecanoyloxy)-2-(tetradecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	1-hexadecanoyl-2-tetradecanoyl-sn-phosphatidylcholine	1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphocholine	705.98570	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/t36-/m1/s1	PC(16:0/14:0)	C38H76NO8P		chebi:65303	chebi:87691		hmdb	HMDB07965;	;reaxys	4063626;	;formula	C38H76NO8P;	;lipid_maps_instance	LMGP01010560
chebi:106145				N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide		QDRMLRNWHHCLDG-JXQFQVJHSA-N	InChI=1S/C27H31N5O4/c1-18-14-32(19(2)16-33)27(35)23-10-21(22-11-28-17-29-12-22)13-30-26(23)36-24(18)15-31(3)25(34)9-20-7-5-4-6-8-20/h4-8,10-13,17-19,24,33H,9,14-16H2,1-3H3/t18-,19-,24-/m0/s1	489.567	C27H31N5O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@@H](C)CO		chebi:22160		lincs	LSM-17506;	;formula	C27H31N5O4
chebi:8267				Pleniradin		VNPALOJXXXSTCR-VZGVWICMSA-N	CC1=C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1[C@@H](O)C[C@@]2(C)O	Pleniradin	264.317	C15H20O4	InChI=1S/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h4,9-13,16,18H,2,5-6H2,1,3H3/t9-,10-,11+,12-,13-,15-/m1/s1		chebi:37667		cas	25941-24-6;	;kegg	C09530;	;knapsack	C00003351;	;formula	C15H20O4
chebi:92719				N-[1-[4-[(2,2,2-trifluoro-1-oxoethyl)amino]phenyl]ethylideneamino]cyclopentanecarboxamide		C16H18F3N3O2	InChI=1S/C16H18F3N3O2/c1-10(21-22-14(23)12-4-2-3-5-12)11-6-8-13(9-7-11)20-15(24)16(17,18)19/h6-9,12H,2-5H2,1H3,(H,20,24)(H,22,23)	CC(=NNC(=O)C1CCCC1)C2=CC=C(C=C2)NC(=O)C(F)(F)F	341.329	QXFVQXRFCWCTQE-UHFFFAOYSA-N		chebi:13248		lincs	LSM-2904;	;formula	C16H18F3N3O2
chebi:50706				3-methylthiopropanaldoxime		HVONYXQHMDPJKE-UHFFFAOYSA-N	InChI=1S/C4H9NOS/c1-7-4-2-3-5-6/h3,6H,2,4H2,1H3	3-(methylsulfanyl)propanal oxime	C4H9NOS	[H]C(CCSC)=NO	119.18640		chebi:82744		beilstein	8477870;	;formula	C4H9NOS
chebi:39392				kadethrin		RU 15525	C23H24O4S	396.50026	CC1(C)[C@@H]([C@@H]1C(=O)OCc1coc(Cc2ccccc2)c1)\\C=C1/CCSC1=O	(5-benzylfuran-3-yl)methyl (1S,3R)-2,2-dimethyl-3-[(E)-(2-oxodihydrothiophen-3(2H)-ylidene)methyl]cyclopropanecarboxylate	InChI=1S/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3/b17-12+/t19-,20-/m1/s1	UGWALRUNBSBTGI-QJLCOAGJSA-N	1R,cis-RU 15525				cas	58769-20-3;	;beilstein	1605066;	;formula	C23H24O4S
chebi:104095				2-phenyl-N-(3-pyridinylmethyl)-4-benzofuro[3,2-d]pyrimidinamine		FRBYEGJZPFGBKQ-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=NC3=C(C(=N2)NCC4=CN=CC=C4)OC5=CC=CC=C53	InChI=1S/C22H16N4O/c1-2-8-16(9-3-1)21-25-19-17-10-4-5-11-18(17)27-20(19)22(26-21)24-14-15-7-6-12-23-13-15/h1-13H,14H2,(H,24,25,26)	352.389	C22H16N4O				lincs	LSM-15453;	;formula	C22H16N4O
chebi:132204				5-O-phosphono-2-deoxyribosyl-(3->5)-2,3-dideoxyribose		InChI=1S/C10H20O12P2/c11-9-2-1-6(20-9)4-19-24(16,17)22-7-3-10(12)21-8(7)5-18-23(13,14)15/h6-12H,1-5H2,(H,16,17)(H2,13,14,15)/t6-,7-,8+,9-,10-/m0/s1	YAIPVDKJAAAEEX-CIQUZCHMSA-N	dRibose5P_ddRibose5P	2-deoxy-3-O-(hydroxy{[(2S,5S)-5-hydroxyoxolan-2-yl]methoxy}phosphoryl)-5-O-phosphono-alpha-D-erythro-pentofuranose	C10H20O12P2	5-O-phosphono-2-deoxy-alpha-ribosyl-(3->5)-2,3-dideoxy-alpha-ribose	394.207	O(C[C@H]1O[C@@H](CC1)O)P(O[C@@H]2[C@H](O[C@@H](C2)O)COP(=O)(O)O)(=O)O				pmid	22817898;	;formula	C10H20O12P2
chebi:102609				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		484.499	ZGEAGHWTKPKCOK-HNJJPSDCSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC5=C(C=C4)OCO5	InChI=1S/C25H28N2O8/c1-31-12-24(30)27-15-3-5-19-17(7-15)18-8-16(34-22(11-28)25(18)35-19)9-23(29)26-10-14-2-4-20-21(6-14)33-13-32-20/h2-7,16,18,22,25,28H,8-13H2,1H3,(H,26,29)(H,27,30)/t16-,18-,22+,25+/m0/s1	C25H28N2O8				lincs	LSM-13956;	;formula	C25H28N2O8
chebi:73343				trans-anol		134.17510	(E)-1-(4-hydroxyphenyl)propene	InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2-7,10H,1H3/b3-2+	E-anol	4-[(1E)-prop-1-en-1-yl]phenol	4-hydroxy-1-propenylbenzene	UMFCIIBZHQXRCJ-NSCUHMNNSA-N	C\\C=C\\c1ccc(O)cc1	C9H10O	trans-anol	t-anol	isochavicol				metacyc	CPD-9933;	;pmid	18987218	20099856;	;formula	C9H10O;	;reaxys	2074243
chebi:100521				LSM-11895		InChI=1S/C35H42N4O4/c1-23-19-39(24(2)21-40)34(41)33-32(29-17-11-12-18-30(29)38(33)5)28-16-10-9-15-27(28)22-43-31(23)20-37(4)35(42)36-25(3)26-13-7-6-8-14-26/h6-18,23-25,31,40H,19-22H2,1-5H3,(H,36,42)/t23-,24+,25+,31-/m1/s1	C35H42N4O4	WVFRUYXRTWIHMU-AOHZZOSCSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@@H](C)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	582.734		chebi:46867		lincs	LSM-11895;	;formula	C35H42N4O4
chebi:131583				phosphatidylethanolamine 37:2 zwitterion		PE 37:2 zwitterion	phosphatidylethanolamine(37:2) zwitterion	C42H80NO8P	758.0603	PE(37:2) zwitterion	[C@@H](COC(=O)*)(COP(OCC[NH3+])(=O)[O-])OC(=O)*		chebi:64612		pmid	25502724;	;formula	C42H80NO8P
chebi:93335				6,7-dimethoxy-2-phenylquinoxaline		InChI=1S/C16H14N2O2/c1-19-15-8-12-13(9-16(15)20-2)18-14(10-17-12)11-6-4-3-5-7-11/h3-10H,1-2H3	C16H14N2O2	QNOXYUNHIGOWNY-UHFFFAOYSA-N	266.295	COC1=C(C=C2C(=C1)N=CC(=N2)C3=CC=CC=C3)OC				lincs	LSM-3698;	;formula	C16H14N2O2
chebi:42976				L-glycero-alpha-D-manno-heptopyranose		L-glycero-alpha-D-manno-heptopyranose	C7H14O7	L-alpha-D-Hepp	[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	210.18186	BGWQRWREUZVRGI-QQABCQGCSA-N	L-GLYCERO-D-MANNO-HEPTOPYRANOSE	Glc-man-hepp	InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3-,4-,5-,6+,7-/m0/s1		chebi:33918		cas	130272-67-2;	;pdbechem	GMH;	;formula	C7H14O7;	;beilstein	4245601;	;drugbank	DB04526;	;pmid	24479563;	;reaxys	4245601
chebi:35034				Triphenylethylene		InChI=1S/C20H16/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H	256.342	C(=C(c1ccccc1)c1ccccc1)c1ccccc1	MKYQPGPNVYRMHI-UHFFFAOYSA-N	Triphenylethylene	C20H16				cas	58-72-0;	;kegg	C14134;	;formula	C20H16
chebi:69700				griffithane A		InChI=1S/C18H22O5/c1-21-16-11-15(20)18(23-3)10-13(16)6-4-5-12-7-8-14(19)17(9-12)22-2/h7-11,19-20H,4-6H2,1-3H3	COc1cc(CCCc2cc(OC)c(O)cc2OC)ccc1O	C18H22O5	DNCLFIXPFOHTLG-UHFFFAOYSA-N	1-(4-hydroxy-2,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)propane	4-[3-(4-hydroxy-3-methoxyphenyl)propyl]-2,5-dimethoxyphenol	318.36430		chebi:51681		reaxys	21975539;	;formula	C18H22O5;	;pmid	21919533
chebi:33687				diatomic helium		He2				formula	He2
chebi:53357				poly[2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylenevinylene] macromolecule		poly(2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylenevinylene)	poly[2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylenevinylene]	poly[{2-[(2-ethylhexyl)oxy]-5-methoxy-1,4-phenylene}ethene-1,2-diyl]	poly[2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylene vinylene]	poly(2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylen evinylene)	poly(MEH-PPV)	(C17H24O2)n				formula	(C17H24O2)n
chebi:125054				LSM-36516		434.528	RYKGWQYDSBDOQK-XMGLRAKGSA-N	C1[C@@H]2C([C@@H](N2)CN1S(=O)(=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)C=CC5=CC=CC=C5	C25H23FN2O2S	InChI=1S/C25H23FN2O2S/c26-21-12-14-22(15-13-21)31(29,30)28-16-23-25(24(17-28)27-23)20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h1-15,23-25,27H,16-17H2/t23-,24+,25?				lincs	LSM-36516;	;formula	C25H23FN2O2S
chebi:69096				1-methoxyficifolinol		C26H30O5	(6aR,11aR)-1-methoxy-8-(3-methyl-but-2-enyl)-2-(3-methyl-but-2-enyl)-6a,11a-dihydro-6H-benzofuro[3,2-c][1]benzopyran-3,9-diol	3,9-dihydroxy-1-methoxy-2,8-diprenylpterocarpan	WIEKYGJSRGBBTQ-AFMDSPMNSA-N	COc1c(CC=C(C)C)c(O)cc2OC[C@@H]3[C@@H](Oc4cc(O)c(CC=C(C)C)cc34)c12	422.51340	InChI=1S/C26H30O5/c1-14(2)6-8-16-10-18-19-13-30-23-12-21(28)17(9-7-15(3)4)25(29-5)24(23)26(19)31-22(18)11-20(16)27/h6-7,10-12,19,26-28H,8-9,13H2,1-5H3/t19-,26+/m0/s1	(6aR,11aR)-1-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol		chebi:35618	chebi:26377		lipid_maps_instance	LMPK12070096;	;hmdb	HMDB38109;	;reaxys	3635997;	;formula	C26H30O5;	;pmid	22074222
chebi:38592				acequinocyl		2-(acetyloxy)-3-dodecyl-1,4-naphthalenedione	InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3	CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)c2ccccc2C1=O	C24H32O4	QDRXWCAVUNHOGA-UHFFFAOYSA-N	3-dodecyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl acetate	384.50848	acequinocyl	3-dodecyl-2-hydroxy-1,4-naphthoquinone acetate		chebi:47622	chebi:132142		beilstein	2016033;	;kegg	C18535;	;formula	C24H32O4;	;cas	57960-19-7;	;patent	US4082848	US6342499	NL7505470;	;pmid	11975169;	;reaxys	2016033
chebi:82643				N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-ceramide		N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosylceramide	C21H33N2O16R2	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O		chebi:79346		pmid	16934889;	;formula	C21H33N2O16R2
chebi:105261				6-methoxy-3-[[[1-(2-methoxyethyl)-5-tetrazolyl]methyl-(3-pyridinylmethyl)amino]methyl]-1H-quinolin-2-one		435.480	InChI=1S/C22H25N7O3/c1-31-9-8-29-21(25-26-27-29)15-28(13-16-4-3-7-23-12-16)14-18-10-17-11-19(32-2)5-6-20(17)24-22(18)30/h3-7,10-12H,8-9,13-15H2,1-2H3,(H,24,30)	COCCN1C(=NN=N1)CN(CC2=CN=CC=C2)CC3=CC4=C(C=CC(=C4)OC)NC3=O	C22H25N7O3	HNWJYCYYJRDPDS-UHFFFAOYSA-N				lincs	LSM-16624;	;formula	C22H25N7O3
chebi:110844				N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C	472.535	InChI=1S/C24H32N4O6/c1-14-11-28(17(4)29)15(2)13-33-21-8-7-18(25-23(30)20-9-16(3)34-26-20)10-19(21)24(31)27(5)12-22(14)32-6/h7-10,14-15,22H,11-13H2,1-6H3,(H,25,30)/t14-,15-,22+/m0/s1	XSWCXHAXMDYWQG-AYSMAOOMSA-N	C24H32N4O6		chebi:24995		lincs	LSM-22288;	;formula	C24H32N4O6
chebi:60898				(3R)-3-hydroxy-D-aspartate(1-)		threo-beta-hydroxy-D-aspartate	C4H6NO5	InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1	[NH3+][C@H]([C@@H](O)C([O-])=O)C([O-])=O	(3R)-3-hydroxy-D-aspartate	(2R,3R)-2-ammonio-3-hydroxybutanedioate	D-threo-3-hydroxyaspartate	threo-3-hydroxy-D-aspartate	YYLQUHNPNCGKJQ-JCYAYHJZSA-M	148.09410		chebi:60895	chebi:35693		pmid	12835921;	;formula	C4H6NO5
chebi:1822				4-Deoxy-alpha-L-erythro-hex-4-enopyranuronoside		O[C@H]1C=C(O[C@@H](O[*])[C@H]1O)C(O)=O	C6H7O6R	4-Deoxy-alpha-L-erythro-hex-4-enopyranuronoside				kegg	C04662;	;formula	C6H7O6R
chebi:106038				3-(difluoromethoxy)-N-(4,5-dihydrothiazol-2-yl)benzamide		InChI=1S/C11H10F2N2O2S/c12-10(13)17-8-3-1-2-7(6-8)9(16)15-11-14-4-5-18-11/h1-3,6,10H,4-5H2,(H,14,15,16)	C11H10F2N2O2S	C1CSC(=N1)NC(=O)C2=CC(=CC=C2)OC(F)F	SXIIWLMZXIGPJU-UHFFFAOYSA-N	272.273		chebi:22723		lincs	LSM-17399;	;formula	C11H10F2N2O2S
chebi:89816				Tridecanal		InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3	Tridecane aldehyde	N-Tridecanal	Tridecyl aldehyde	1-Tridecanal	tridecanal	BGEHHAVMRVXCGR-UHFFFAOYSA-N	Tridecanaldehyde	C13H26O	CCCCCCCCCCCCC=O	198.345	N-Tridecylaldehyde		chebi:35746		cas	10486-19-8;	;hmdb	HMDB30928;	;pmid	24421258;	;formula	C13H26O
chebi:6072				Isowillardiine		InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-5(11)1-2-9-7(10)14/h1-2,4H,3,8H2,(H,9,14)(H,12,13)/t4-/m0/s1	AZSWUZQIIMMKOZ-BYPYZUCNSA-N	199.164	Isowillardiine	C7H9N3O4	N[C@@H](Cn1c(=O)cc[nH]c1=O)C(O)=O		chebi:83925		cas	21381-33-9;	;kegg	C08289;	;knapsack	C00001375;	;formula	C7H9N3O4
chebi:28869		chebi:46306	chebi:6747	chebi:27304		menadione		2-methyl-1,4-naphthalenedione	MJVAVZPDRWSRRC-UHFFFAOYSA-N	InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3	Vitamin K3	2-Methyl-1,4-naphthoquinone	2-methylnaphthalene-1,4-dione	MENADIONE	Menadione	C11H8O2	2-Methyl-1,4-naphthochinon	CC1=CC(=O)c2ccccc2C1=O	menadione	172.18002		chebi:132142		wikipedia	Menadione;	;lincs	LSM-3755;	;kegg	D02335	C05377;	;hmdb	HMDB01892;	;formula	C11H8O2;	;cas	58-27-5;	;drugbank	DB00170;	;pdbechem	VK3;	;pmid	15052609	9380028	1650428	16469140	13779073;	;reaxys	1908453
chebi:132155				hydroxynaphthoquinone		hydroxynaphthoquinones		chebi:25481	chebi:132130		wikipedia	Hydroxynaphthoquinone;	;formula	
chebi:81735				Propamocarb hydrochloride		[Cl-].CCCOC(=O)NCCC[NH+](C)C	C9H21ClN2O2	224.72800	InChI=1S/C9H20N2O2.ClH/c1-4-8-13-9(12)10-6-5-7-11(2)3;/h4-8H2,1-3H3,(H,10,12);1H	MKIMSXGUTQTKJU-UHFFFAOYSA-N		chebi:87061		cas	25606-41-1;	;kegg	C18421;	;formula	C9H21ClN2O2
chebi:104578				1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C31H46N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,36H,10-12,17,19-21H2,1-6H3,(H,32,38)/t22-,23-,24-,29+/m1/s1	KAHNNCGHTWSOBA-XTGAJNFRSA-N	554.722	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3	C31H46N4O5		chebi:24995		lincs	LSM-15942;	;formula	C31H46N4O5
chebi:21337				idonic acid		L-idonic acids	C6H12O7		chebi:33752		formula	C6H12O7
chebi:6332				L-gamma-Glutamyl-L-hypoglycin		Hypoglycine B	InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-,9-/m0/s1	L-gamma-Glutamyl-L-hypoglycin	UYDZYCPIQSRXKU-CIUDSAMLSA-N	N[C@@H](CCC(=O)N[C@@H](C[C@@H]1CC1=C)C(O)=O)C(O)=O	C12H18N2O5	270.282		chebi:16670		cas	502-37-4;	;kegg	C08280;	;knapsack	C00001360;	;formula	C12H18N2O5
chebi:75602				dT4		5'-d(*tp*tp*tp*t)-3'	DNA T4	5'-D(*TP*TP*TP*T)-3'	T4	single-stranded dT4	InChI=1S/C40H53N8O26P3/c1-17-9-45(37(55)41-33(17)51)29-5-21(50)26(69-29)14-65-75(59,60)73-23-7-31(47-11-19(3)35(53)43-39(47)57)71-28(23)16-67-77(63,64)74-24-8-32(48-12-20(4)36(54)44-40(48)58)70-27(24)15-66-76(61,62)72-22-6-30(68-25(22)13-49)46-10-18(2)34(52)42-38(46)56/h9-12,21-32,49-50H,5-8,13-16H2,1-4H3,(H,59,60)(H,61,62)(H,63,64)(H,41,51,55)(H,42,52,56)(H,43,53,57)(H,44,54,58)/t21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+/m0/s1	5'-T4-3'	thymidylyl-(3'->5')-thymidylyl-(3'->5')-thymidylyl-(3'->5')-thymidine	5'-TTTT-3'	1154.80810	GDPJWJXLKPPEKK-SJAYXVESSA-N	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O	C40H53N8O26P3	5'-d(TTTT)-3'				reaxys	505907;	;formula	C40H53N8O26P3;	;pmid	7110140	7525097	3651348	2851323	6182906	2413066	16995711
chebi:59717				squaraine		squaraines		chebi:59718		
chebi:119449				LSM-30898		C29H37N3O5	KJOWQTUXPGZSAG-WZOHSFFVSA-N	InChI=1S/C29H37N3O5/c1-6-36-29(35)30(4)16-25-19(2)15-32(20(3)17-33)28(34)27-26(22-12-8-7-11-21(22)18-37-25)23-13-9-10-14-24(23)31(27)5/h7-14,19-20,25,33H,6,15-18H2,1-5H3/t19-,20+,25+/m0/s1	507.622	CCOC(=O)N(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C3=CC=CC=C3CO1)C4=CC=CC=C4N2C)[C@H](C)CO)C		chebi:46867		lincs	LSM-30898;	;formula	C29H37N3O5
chebi:65427				ardisianoside C		3beta-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-alpha-L-arabinopyranosyl-13beta,28-epoxy-16alpha-hydroxyoleanane	InChI=1S/C47H78O16/c1-22-30(50)33(53)36(56)39(59-22)63-37-34(54)31(51)23(19-48)60-40(37)61-24-20-57-38(35(55)32(24)52)62-29-11-12-43(6)25(42(29,4)5)9-13-44(7)26(43)10-14-47-27-17-41(2,3)15-16-46(27,21-58-47)28(49)18-45(44,47)8/h22-40,48-56H,9-21H2,1-8H3/t22-,23+,24-,25-,26+,27+,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,43-,44+,45-,46+,47-/m0/s1	HERCSTJVHFDRGB-JTWYRERBSA-N	C47H78O16	[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]1O)C2(C)C	3beta-O-alpha-L-Rhap-(1->2)-beta-D-Glcp-(1->4)-alpha-L-Arap-13beta,28-epoxy-16alpha-hydroxyoleanane	(3beta,16alpha)-16-hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-alpha-L-arabinopyranoside	899.11260		chebi:35681	chebi:37407		pmid	17243725	22940450;	;formula	C47H78O16;	;reaxys	22932248
chebi:16786		chebi:9972	chebi:15307	chebi:27284		vestitone		WQCJOKYOIJVEFN-ZDUSSCGKSA-N	286.27940	C16H14O5	(3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one	7,2'-Dihydroxy-4'-methoxyisoflavanone	(3R)-vestitone	Vestitone	InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1	2,3-Dihydro-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one	(3R)-vestitol	COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1		chebi:72739	chebi:72740		kegg	C00786;	;hmdb	HMDB31620;	;formula	C16H14O5;	;lipid_maps_instance	LMPK12050462;	;cas	158112-50-6	66211-83-4;	;metacyc	VESTITONE;	;pmid	20079815	22117168;	;knapsack	C00002584;	;reaxys	19983204
chebi:124908				1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C28H36F3N5O5	GUUFQQDCAZBWHX-QZTZHPFYSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	InChI=1S/C28H36F3N5O5/c1-16(2)32-27(40)35(5)14-24-17(3)13-36(18(4)15-37)25(38)22-12-21(10-11-23(22)41-24)34-26(39)33-20-8-6-19(7-9-20)28(29,30)31/h6-12,16-18,24,37H,13-15H2,1-5H3,(H,32,40)(H2,33,34,39)/t17-,18-,24-/m1/s1	579.612				lincs	LSM-36350;	;formula	C28H36F3N5O5
chebi:53510				N-(1-naphthyl)ethylenediamine		NCCNc1cccc2ccccc12	InChI=1S/C12H14N2/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12/h1-7,14H,8-9,13H2	NULAJYZBOLVQPQ-UHFFFAOYSA-N	186.25300	C12H14N2	N-(1-naphthyl)ethane-1,2-diamine				beilstein	2803527;	;cas	551-09-7;	;formula	C12H14N2
chebi:105868				1-[2-[3-(1-methylethenyl)phenyl]propan-2-yl]-3-(4-methyl-2-pyridinyl)urea		CC1=CC(=NC=C1)NC(=O)NC(C)(C)C2=CC=CC(=C2)C(=C)C	C19H23N3O	309.406	IZYAAKSAEJHFIG-UHFFFAOYSA-N	InChI=1S/C19H23N3O/c1-13(2)15-7-6-8-16(12-15)19(4,5)22-18(23)21-17-11-14(3)9-10-20-17/h6-12H,1H2,2-5H3,(H2,20,21,22,23)				lincs	LSM-17229;	;formula	C19H23N3O
chebi:50238				4-isopropenyl-7-methyloxepan-2-one		DNWZWUWUDAGNJB-UHFFFAOYSA-N	168.23284	7-methyl-4-(1-methylethen-1-yl)oxepan-2-one	7-methyl-4-(prop-1-en-2-yl)oxepan-2-one	7-methyl-4-(1-methylethenyl)oxepan-2-one	4-isopropenyl-7-methyloxepan-2-one	C10H16O2	InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3	CC1CCC(CC(=O)O1)C(C)=C		chebi:50239		formula	C10H16O2
chebi:104				(-)-Menthyl acetate		C12H22O2	InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1	l-Menthyl acetate	Menthyl acetate	XHXUANMFYXWVNG-ADEWGFFLSA-N	198.302	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(C)=O	(-)-Menthyl acetate				cas	2623-23-6;	;kegg	C09870;	;knapsack	C00000850;	;formula	C12H22O2
chebi:17915		chebi:12214	chebi:20720	chebi:2186		hexano-6-lactone		epsilon-caprolactone monomer	2-oxohexamethylene oxide	6-hexanolactone	2-Oxepanone	6-Hexanolide	caprolactone	PAPBSGBWRJIAAV-UHFFFAOYSA-N	oxepan-2-one	O=C1CCCCCO1	1,6-hexanolide	hexanoic acid, epsilon-lactone	2-oxacycloheptanone	hexan-6-olide	InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2	hexano-6-lactone	114.14240	epsilon-Caprolactone	6-hydroxyhexanoic acid, epsilon-lactone	C6H10O2	6-hydroxyhexanoic acid lactone	1-Oxa-2-oxocycloheptane		chebi:50239		wikipedia	Caprolactone;	;cas	502-44-3;	;kegg	C01880;	;hmdb	HMDB60476;	;gmelin	675457;	;formula	C6H10O2;	;um-bbd_compid	c0059;	;beilstein	106919;	;pmid	24453135;	;metacyc	CPD-101;	;reaxys	106919
chebi:21077				D-ribonic acid		OC[C@@H](O)[C@@H](O)[C@@H](O)C(O)=O	166.12930	InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4-/m1/s1	D-Ribonic acid	D-ribonic acid	QXKAIJAYHKCRRA-BXXZVTAOSA-N	C5H10O6	(2R,3R,4R)-2,3,4,5-tetrahydroxypentanoic acid		chebi:33511		kegg	C01685;	;hmdb	HMDB00867;	;formula	C5H10O6;	;beilstein	1724264;	;reaxys	1724264;	;pmid	22770225
chebi:76149				(2S,3S)-cis-delta-viniferin		InChI=1S/C28H22O5/c29-21-8-3-17(4-9-21)1-2-18-5-12-26-25(13-18)27(20-14-23(31)16-24(32)15-20)28(33-26)19-6-10-22(30)11-7-19/h1-16,27-32H/b2-1-/t27-,28+/m0/s1	438.47130	Oc1ccc(\\C=C/c2ccc3O[C@@H]([C@H](c3c2)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1	C28H22O5	ZSHRTKKUYWAUMB-WMFQWFPSSA-N	5-{(2S,3S)-2-(4-hydroxyphenyl)-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol				formula	C28H22O5
chebi:114218				LSM-25679		C22H23N3O2S	CC1=NC2=NC3=CC=CC=C3N2C(C1C(=O)OC4CCCCC4)C5=CC=CS5	InChI=1S/C22H23N3O2S/c1-14-19(21(26)27-15-8-3-2-4-9-15)20(18-12-7-13-28-18)25-17-11-6-5-10-16(17)24-22(25)23-14/h5-7,10-13,15,19-20H,2-4,8-9H2,1H3	393.504	QKTLZXOVUPUVFM-UHFFFAOYSA-N				lincs	LSM-25679;	;formula	C22H23N3O2S
chebi:33027				atta(4-)		C39H29N5O8	[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)-c1c2ccccc2cc2ccccc12	OOFLZRMKTMLSMH-UHFFFAOYSA-J	InChI=1S/C39H33N5O8/c45-35(46)20-43(21-36(47)48)18-27-9-5-13-31(40-27)33-16-26(39-29-11-3-1-7-24(29)15-25-8-2-4-12-30(25)39)17-34(42-33)32-14-6-10-28(41-32)19-44(22-37(49)50)23-38(51)52/h1-17H,18-23H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/p-4	2,2',2'',2'''-{[4'-(9-anthryl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetate	2,2',2'',2'''-[(4'-anthracen-9-yl-2,2':6',2''-terpyridine-6,6''-diyl)bis(methylenenitrilo)]tetraacetate	695.67646		chebi:35754		gmelin	2398359;	;formula	C39H29N5O8
chebi:109995				N-[[(4S,5R)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		506.657	C26H38N2O6S	IWCIQXTVMOHXRP-SKPFHBQLSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO	InChI=1S/C26H38N2O6S/c1-19-15-28(20(2)17-29)35(31,32)25-13-12-22(11-7-10-21-8-5-6-9-21)14-23(25)34-24(19)16-27(3)26(30)18-33-4/h12-14,19-21,24,29H,5-6,8-10,15-18H2,1-4H3/t19-,20-,24-/m0/s1		chebi:35618		lincs	LSM-21422;	;formula	C26H38N2O6S
chebi:31734				Isothipendyl hydrochloride		Isothipendyl hydrochloride	C16H19N3S.HCl				cas	1225-60-1;	;kegg	D01143;	;formula	C16H19N3S.HCl
chebi:27634		chebi:20517	chebi:2004		5,6alpha-epoxy-5alpha-cholestane		386.65350	InChI=1S/C27H46O/c1-18(2)9-8-10-19(3)21-11-12-22-20-17-24-27(28-24)15-7-6-14-26(27,5)23(20)13-16-25(21,22)4/h18-24H,6-17H2,1-5H3/t19-,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1	OJFSRAVBTAGBIM-UXWTYBCRSA-N	[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H]4O[C@@]44CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	5,6alpha-epoxy-5alpha-cholestane	5,6beta-Epoxy-5alpha-cholestane	C27H46O		chebi:32955		kegg	C05423;	;reaxys	87817;	;formula	C27H46O
chebi:7012				Mucronine A		InChI=1S/C29H38N4O4/c1-6-19(2)26-29(36)31-23(17-20-10-8-7-9-11-20)27(34)30-15-14-21-12-13-25(37-5)22(16-21)18-24(33(3)4)28(35)32-26/h7-16,19,23-24,26H,6,17-18H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)/b15-14-/t19-,23-,24-,26-/m0/s1	Mucronine A	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cc(ccc2OC)\\C=C/NC(=O)[C@H](Cc2ccccc2)NC1=O)N(C)C	ZGVZGFFCCVLGFC-BTIMGDGLSA-N	C29H38N4O4	506.638		chebi:23449		cas	38840-25-4;	;kegg	C10009;	;knapsack	C00002004;	;formula	C29H38N4O4
chebi:127455				N'-(2-aminophenyl)-N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	QAVYVNAGSVFDOJ-IKTKBOKFSA-N	C36H45Cl2N5O5	698.680	InChI=1S/C36H45Cl2N5O5/c1-23-19-43(24(2)22-44)36(47)27-18-26(40-34(45)11-5-4-6-12-35(46)41-31-10-8-7-9-30(31)39)14-16-32(27)48-33(23)21-42(3)20-25-13-15-28(37)29(38)17-25/h7-10,13-18,23-24,33,44H,4-6,11-12,19-22,39H2,1-3H3,(H,40,45)(H,41,46)/t23-,24-,33-/m0/s1				lincs	LSM-39013;	;formula	C36H45Cl2N5O5
chebi:130830				N-ethyl-3-fluoro-N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]benzamide		IEPBIIJIEGXQRE-ONTIZHBOSA-N	398.471	C23H27FN2O3	CCC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(CC)C(=O)C3=CC(=CC=C3)F	InChI=1S/C23H27FN2O3/c1-3-21(28)26-19(22(20(26)15-27)16-9-6-5-7-10-16)14-25(4-2)23(29)17-11-8-12-18(24)13-17/h5-13,19-20,22,27H,3-4,14-15H2,1-2H3/t19-,20-,22-/m0/s1				lincs	LSM-42379;	;formula	C23H27FN2O3
chebi:46793		chebi:53230		poly(ethylene glycol)		polyethylene glycol	Glycols, polyethylene	POE	ethylene glycol polymer	polyethylene oxide	poly(oxyethylene)	polyethylene glycols	(C2H4O)n	alpha-hydro-omega-hydroxypoly(oxyethylene)	ethylene glycol homopolymer	Polyaethylenglykole	1,2-ethanediol homopolymer	Macrogol	Polyaethylenglykol	Polyethylene glycol	alpha,omega-hydroxypoly(ethylene oxide)	PEO	polyoxyethylene	PEG	alpha-hydro-omega-hydroxypoly(oxy-1,2-ethanediyl)	poly(ethyleneoxide)		chebi:46792		cas	25322-68-3;	;beilstein	8197326;	;formula	(C2H4O)n
chebi:90336				alpha-N-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)		V3FucVI3NeuAc-nLc6Cer(1-)	C61H99N4O45R2	[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6O)CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)OC[C@@H]([C@@H](*)O)NC(=O)*)O)O)O)NC(C)=O)O)O)NC(=O)C)O[C@@H]8O[C@H]([C@H]([C@H]([C@@H]8O)O)O)C	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	1608.441	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(1-)		chebi:79346		pmid	17604274;	;formula	C61H99N4O45R2
chebi:75008				Val-Ala		L-Val-L-Ala	VA	L-valyl-L-alanine	Valyl-Alanine	HSRXSKHRSXRCFC-WDSKDSINSA-N	CC(C)[C@H](N)C(=O)N[C@@H](C)C(O)=O	InChI=1S/C8H16N2O3/c1-4(2)6(9)7(11)10-5(3)8(12)13/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1	Valylalanine	188.22420	C8H16N2O3		chebi:46761		hmdb	HMDB29120;	;reaxys	1726346;	;formula	C8H16N2O3
chebi:117927				2-[(2S,5R,6S)-6-(hydroxymethyl)-5-(1-oxopropylamino)-2-oxanyl]acetic acid methyl ester		CCC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CC(=O)OC	RKZMUCFCOIAGGT-IVZWLZJFSA-N	259.299	C12H21NO5	InChI=1S/C12H21NO5/c1-3-11(15)13-9-5-4-8(6-12(16)17-2)18-10(9)7-14/h8-10,14H,3-7H2,1-2H3,(H,13,15)/t8-,9+,10+/m0/s1				lincs	LSM-29376;	;formula	C12H21NO5
chebi:70388				Ludongnin I		InChI=1S/C21H30O5/c1-12-13-5-6-14-20(11-26-18(23)21(14,9-13)16(12)22)8-4-7-19(2)10-25-17(24-3)15(19)20/h12-15,17H,4-11H2,1-3H3/t12-,13-,14+,15-,17+,19+,20-,21+/m1/s1	(1'S,3S,3aR,4R,6'S,7aR,9'R,10'R)-3-Methoxy-7a,10'-dimethylhexahydro-1H,11'H-spiro[2-benzofuran-4,5'-[3]oxatricyclo[7.2.1.0(1,6)]dodecane]-2',11'-dione	362.45990	C21H30O5	[H][C@@]12CC[C@@]3([H])[C@@]4(CCC[C@@]5(C)CO[C@H](OC)[C@@]45[H])COC(=O)[C@]3(C1)C(=O)[C@@H]2C	YPVJSAYFTDREBJ-CQVBDWECSA-N		chebi:18946		pmid	20949916;	;formula	C21H30O5
chebi:77825				luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate(4-)		O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c(O)c2)C([O-])=O)O[C@@H]([C@H]1O)C([O-])=O	810.57910	C33H30O24	luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate	InChI=1S/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/p-4/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1	7-{[2-O-(beta-D-glucopyranuronosyl)-beta-D-glucopyranuronosyl]oxy}-2-[4-(beta-D-glucopyranuronosyloxy)-3-hydroxyphenyl]-4-oxo-4H-chromen-5-olate	AEYXZGCDWDUIKX-OFFAAIFBSA-J		chebi:35753	chebi:63551		formula	C33H30O24
chebi:17867		chebi:9805	chebi:22093	chebi:13449		UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose		589.33840	UDP-2-acetamido-4-dehydro-2,6-dideoxyglucose	uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-D-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]	C17H25N3O16P2	C[C@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O	XBILTLYIKDPORV-UZBREDNWSA-N	InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8-,10-,12-,13-,14-,15-,16+/m1/s1		chebi:35262		beilstein	11567642;	;kegg	C04613;	;formula	C17H25N3O16P2
chebi:4574				Dihydromikanolide		292.285	C15H16O6	C[C@@H]1[C@@H]2[C@H](C[C@]3(C)O[C@H]3[C@@H]3O[C@@H]3C3=C[C@H]2OC3=O)OC1=O	Dihydromikanolide	UOQXZMNXWXQCJU-XMOWUHPBSA-N	InChI=1S/C15H16O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,5,7-12H,4H2,1-2H3/t5-,7-,8+,9+,10-,11-,12+,15+/m1/s1		chebi:37581		cas	23758-04-5;	;kegg	C09397;	;knapsack	C00003251;	;formula	C15H16O6
chebi:82171				Benzoylprop-ethyl		366.23800	InChI=1S/C18H17Cl2NO3/c1-3-24-18(23)12(2)21(14-9-10-15(19)16(20)11-14)17(22)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3	SLCGUGMPSUYJAY-UHFFFAOYSA-N	C18H17Cl2NO3	CCOC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1		chebi:22702		cas	33878-50-1;	;kegg	C19044;	;formula	C18H17Cl2NO3
chebi:91069				N-\{5-carbamimidamido-1-[(naphthalen-2-yl)amino]-1-oxopentan-2-yl\}benzamide		N-{5-carbamimidamido-1-[(naphthalen-2-yl)amino]-1-oxopentan-2-yl}benzamide	403.478	C(CC(C(NC=1C=CC2=C(C1)C=CC=C2)=O)NC(=O)C=3C=CC=CC3)CNC(=N)N	InChI=1S/C23H25N5O2/c24-23(25)26-14-6-11-20(28-21(29)17-8-2-1-3-9-17)22(30)27-19-13-12-16-7-4-5-10-18(16)15-19/h1-5,7-10,12-13,15,20H,6,11,14H2,(H,27,30)(H,28,29)(H4,24,25,26)	C23H25N5O2	DEFAKPKFXYITPZ-UHFFFAOYSA-N		chebi:88330	chebi:22702		formula	C23H25N5O2
chebi:96706				1-[[(4S,5S)-8-[(3R)-3-hydroxybut-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea		481.607	InChI=1S/C23H35N3O6S/c1-15(2)24-23(29)25(6)13-21-16(3)12-26(17(4)14-27)33(30,31)22-10-9-19(8-7-18(5)28)11-20(22)32-21/h9-11,15-18,21,27-28H,12-14H2,1-6H3,(H,24,29)/t16-,17+,18+,21+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	VEFOSOMUCSIFLK-XKGFGPFHSA-N	C23H35N3O6S		chebi:35618		lincs	LSM-8085;	;formula	C23H35N3O6S
chebi:115125				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C23H32N4O4S/c1-15-11-27(13-22-24-8-9-32-22)16(2)14-31-20-7-6-18(25-17(3)28)10-19(20)23(29)26(4)12-21(15)30-5/h6-10,15-16,21H,11-14H2,1-5H3,(H,25,28)/t15-,16+,21-/m1/s1	460.592	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=NC=CS3	C23H32N4O4S	DJUMVAZPGRPTOB-VWKPWSFCSA-N		chebi:24995		lincs	LSM-26586;	;formula	C23H32N4O4S
chebi:6922				Micheliolide		Micheliolide	C15H20O3	RDJAFOWISVMOJY-PWNZVWSESA-N	CC1=C2CC[C@@](C)(O)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1	InChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15+/m0/s1	248.318		chebi:37667		cas	68370-47-8;	;kegg	C09507;	;knapsack	C00003328;	;formula	C15H20O3
chebi:83265				papuamide B		C65H103N13O21	HQVFHDUBRNXXHV-LZHJWXOHSA-N	InChI=1S/C65H103N13O21/c1-15-31(4)26-32(5)19-24-43(82)65(12,96)64(95)69-28-45(84)72-48(37(10)79)59(90)74-47(35(8)66)58(89)73-46(33(6)34(7)54(67)85)57(88)76-50-52(30(2)3)99-63(94)42-18-16-17-25-78(42)62(93)51(53(98-14)39-20-22-40(81)23-21-39)77-60(91)49(38(11)80)75-55(86)36(9)70-44(83)27-68-56(87)41(29-97-13)71-61(50)92/h19-24,26,30-31,33-38,41-43,46-53,79-82,96H,15-18,25,27-29,66H2,1-14H3,(H2,67,85)(H,68,87)(H,69,95)(H,70,83)(H,71,92)(H,72,84)(H,73,89)(H,74,90)(H,75,86)(H,76,88)(H,77,91)/b24-19-,32-26+/t31-,33+,34-,35+,36+,37-,38-,41-,42+,43-,46+,47+,48-,49+,50-,51-,52-,53-,65+/m1/s1	CC[C@@H](C)\\C=C(/C)\\C=C/[C@@H](O)[C@](C)(O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(N)=O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](COC)NC1=O)[C@@H](C)O)[C@H](OC)c1ccc(O)cc1)C(C)C	1402.58780		chebi:35213	chebi:35681	chebi:26878		pmid	18318032	16095304	22223369;	;formula	C65H103N13O21
chebi:97638				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-5-(oxane-4-carbonyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCOCC3	NPOMWXYRXNIYSA-GSHUGGBRSA-N	InChI=1S/C24H37N3O7S/c1-16-13-27(23(28)18-8-10-33-11-9-18)17(2)15-34-21-7-6-19(25-35(5,30)31)12-20(21)24(29)26(3)14-22(16)32-4/h6-7,12,16-18,22,25H,8-11,13-15H2,1-5H3/t16-,17+,22+/m0/s1	C24H37N3O7S	511.633		chebi:24995		lincs	LSM-9017;	;formula	C24H37N3O7S
chebi:110762				1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		DZGZFXRKNSZUSK-MKGJDZFWSA-N	InChI=1S/C33H43N5O4/c1-22(2)35-33(40)36-27-14-15-30-28(17-27)32(39)37(5)20-31(41-6)23(3)18-38(24(4)21-42-30)19-25-10-12-26(13-11-25)29-9-7-8-16-34-29/h7-17,22-24,31H,18-21H2,1-6H3,(H2,35,36,40)/t23-,24-,31-/m0/s1	C33H43N5O4	573.727	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4		chebi:24995		lincs	LSM-22206;	;formula	C33H43N5O4
chebi:40655				ethyl (4R)-4-[((2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-\{[(5-methylisoxazol-3-yl)carbonyl]amino\}-4-oxoheptanoyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate		600.67840	ethyl (4R)-4-{[(2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-{[(5-methylisoxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate	4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER	InChI=1S/C31H41FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-9,14,18,21-22,24,28H,5,10-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/t21-,22+,24+,28-/m0/s1	[H]N1C(=O)[C@@]([H])(C([H])([H])C1([H])[H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])C(=O)[C@@]([H])(N([H])C(=O)c1noc(c1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c(F)c([H])c1[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H]	C31H41FN4O7	LMIUALQNZXJHOG-IFILWLFVSA-N		chebi:23990	chebi:74223		pdbechem	AG7;	;formula	C31H41FN4O7
chebi:31199				amcinonide		C28H35FO7	amcinonida	amcinonide	InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1	16alpha,17alpha-(cyclopentane-1,1-diyldioxy)-9-fluoro-11beta-hydroxy-3,20-dioxopregna-1,4-dien-21-yl acetate	Triamcinolonacetatcyclopentanonid	[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1(F)[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@H]2OC3(CCCC3)O[C@@]12C(=O)COC(C)=O	amcinonidum	ILKJAFIWWBXGDU-MOGDOJJUSA-N	502.57170		chebi:36885	chebi:77166	chebi:47622		wikipedia	Amcinonide;	;kegg	D01387;	;formula	C28H35FO7;	;patent	DE2437847;	;cas	51022-69-6;	;drugbank	DB00288
chebi:102565				N-[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide		C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@H](CN(C)C(=O)C2=NC=CN=C2)OC	468.544	InChI=1S/C21H29FN4O5S/c1-15(20(31-4)13-25(3)21(28)19-11-23-9-10-24-19)12-26(16(2)14-27)32(29,30)18-7-5-17(22)6-8-18/h5-11,15-16,20,27H,12-14H2,1-4H3/t15-,16+,20-/m0/s1	DJBLUNZOFTWTAE-YRNRMSPPSA-N	C21H29FN4O5S		chebi:35358		lincs	LSM-13912;	;formula	C21H29FN4O5S
chebi:83782				(5Z,9E,12S,14Z)-8,11,12,20-tetrahydroxyicosa-5,9,14-trienoic acid		(5Z,9E,12S,14Z)-8,11,12,20-tetrahydroxyicosatrienoic acid	C20H34O6	20-hydroxytrioxilin A3	OCCCCC\\C=C/C[C@@H](O)C(O)\\C=C\\C(O)C\\C=C/CCCC(O)=O	(5Z,9E,12S,14Z)-8,11,12,20-tetrahydroxyicosa-5,9,14-trienoic acid	(5Z,9E,12S,14Z)-8,11,12,20-tetrahydroxyeicosatrienoic acid	ZPPVESFLJWNSHL-OFZLGVHBSA-N	370.48040	InChI=1S/C20H34O6/c21-16-10-6-2-1-3-8-12-18(23)19(24)15-14-17(22)11-7-4-5-9-13-20(25)26/h3-4,7-8,14-15,17-19,21-24H,1-2,5-6,9-13,16H2,(H,25,26)/b7-4-,8-3-,15-14+/t17?,18-,19?/m1/s1		chebi:15904	chebi:59202	chebi:73155	chebi:24654	chebi:23899		formula	C20H34O6
chebi:91602				LSM-1411		InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13?/m1/s1	C13H15NO2	C1CCN2[C@H](C1)C34C[C@H]2C=CC3=CC(=O)O4	217.264	SWZMSZQQJRKFBP-KKPNGEORSA-N				lincs	LSM-1411;	;formula	C13H15NO2
chebi:100308				N-[3-(dimethylamino)propyl]-2-[(2R,3R,6R)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		CC1=C(C(=NO1)C)NC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCCCN(C)C	C19H31N5O5	InChI=1S/C19H31N5O5/c1-12-18(13(2)29-23-12)22-19(27)21-15-7-6-14(28-16(15)11-25)10-17(26)20-8-5-9-24(3)4/h6-7,14-16,25H,5,8-11H2,1-4H3,(H,20,26)(H2,21,22,27)/t14-,15+,16-/m0/s1	409.481	IXKFMJFBYVYICU-XHSDSOJGSA-N				lincs	LSM-11683;	;formula	C19H31N5O5
chebi:96146				N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		529.650	CCCC#CC1=CC2=C(N=C1)O[C@H]([C@@H](CN(C2=O)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC(=C3)OC	C27H35N3O6S	LMGISOPGJGQDCH-RNHFSVANSA-N	InChI=1S/C27H35N3O6S/c1-6-7-8-10-21-13-24-26(28-15-21)36-25(19(2)16-30(27(24)32)20(3)18-31)17-29(4)37(33,34)23-12-9-11-22(14-23)35-5/h9,11-15,19-20,25,31H,6-7,16-18H2,1-5H3/t19-,20+,25+/m1/s1		chebi:35358		lincs	LSM-7525;	;formula	C27H35N3O6S
chebi:18128		chebi:14540	chebi:6583	chebi:25090	chebi:14538		luteolin 7-O-beta-D-glucosiduronic acid		VSUOKLTVXQRUSG-ZFORQUDYSA-N	Luteolin 7-O-glucuronide	Cyanidenon-7-O-beta-D-glucuronic acid	Luteolin 7-glucuronide	O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1	462.36042	C21H18O12	Luteolin 7-O-beta-D-glucuronopyranoside	2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronic acid	InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1		chebi:25091		kegg	C03515;	;formula	C21H18O12;	;lipid_maps_instance	LMPK12110644;	;cas	29741-10-4;	;metacyc	LUTEOLIN-7-O-BETA-D-GLUCURONIDE;	;pmid	12088434	7766058	1620743;	;reaxys	5785426
chebi:29600				gibberellin A51-catabolite		JBJGOHHQQSPYTO-BLMVKCSQSA-N	(1alpha,4bbeta,10beta)-1-methyl-8-methylidene-3-oxogibb-4-ene-1,10-dicarboxylic acid	InChI=1S/C19H22O5/c1-9-6-19-7-10(9)3-4-13(19)12-5-11(20)8-18(2,17(23)24)14(12)15(19)16(21)22/h5,10,13-15H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/t10-,13+,14-,15-,18-,19+/m1/s1	330.37500	[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])C2=CC(=O)C[C@@]1(C)C(O)=O	C19H22O5		chebi:35692	chebi:51689		kegg	C11854;	;metacyc	CPD-498;	;formula	C19H22O5;	;lipid_maps_instance	LMPR0104170011
chebi:15864		chebi:12082	chebi:6578	chebi:25086	chebi:14536		luteolin		2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one	3',4',5,7-Tetrahydroxyflavone	digitoflavone	286.23630	Salifazide	5,7,3',4'-Tetrahydroxyflavone	IQPNAANSBPBGFQ-UHFFFAOYSA-N	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one	Luteolol	C15H10O6	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-benzopyrone	flacitran	Luteolin	InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H	Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1		chebi:27741		wikipedia	Luteolin;	;cas	491-70-3;	;lincs	LSM-5229;	;kegg	C01514;	;hmdb	HMDB05800;	;formula	C15H10O6;	;lipid_maps_instance	LMPK12110006;	;metacyc	5734-TETRAHYDROXYFLAVONE;	;reaxys	292084;	;knapsack	C00000674;	;pmid	18946424	23035972	23229294	22749133	18991571	21899269
chebi:109608				N-(4-chloro-2,5-dimethoxyphenyl)-3-methyl-1-piperidinecarbothioamide		CC1CCCN(C1)C(=S)NC2=CC(=C(C=C2OC)Cl)OC	InChI=1S/C15H21ClN2O2S/c1-10-5-4-6-18(9-10)15(21)17-12-8-13(19-2)11(16)7-14(12)20-3/h7-8,10H,4-6,9H2,1-3H3,(H,17,21)	328.859	DWTZCYQJCYKXHX-UHFFFAOYSA-N	C15H21ClN2O2S				lincs	LSM-21036;	;formula	C15H21ClN2O2S
chebi:124802				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		608.728	FXBHDARRFHJBOY-RNDKRWLGSA-N	InChI=1S/C36H40N4O5/c1-24-21-40(25(2)23-41)35(43)20-28-19-29(37-34(42)18-26-10-5-4-6-11-26)16-17-32(28)45-33(24)22-39(3)36(44)38-31-15-9-13-27-12-7-8-14-30(27)31/h4-17,19,24-25,33,41H,18,20-23H2,1-3H3,(H,37,42)(H,38,44)/t24-,25+,33-/m1/s1	C36H40N4O5	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO				lincs	LSM-36244;	;formula	C36H40N4O5
chebi:30536				stannanide		trihydridostannate(1-)	stannanide	InChI=1S/Sn.3H/q-1;;;	[H][Sn-]([H])[H]	HHPSTOYAQZOFMO-UHFFFAOYSA-N	[SnH3](-)	121.73382	SnH3(-)	H3Sn				gmelin	184290;	;formula	H3Sn
chebi:106324				N-[[(4R,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide		InChI=1S/C19H27BrN2O5S/c1-12-9-22(13(2)11-23)28(25,26)18-7-6-15(20)8-16(18)27-17(12)10-21(3)19(24)14-4-5-14/h6-8,12-14,17,23H,4-5,9-11H2,1-3H3/t12-,13+,17+/m1/s1	475.398	QHGLBWHFCGZTIC-IGCXYCKISA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)C(=O)C3CC3)[C@@H](C)CO	C19H27BrN2O5S		chebi:35618		lincs	LSM-17684;	;formula	C19H27BrN2O5S
chebi:125763				1,3-benzodioxol-5-yl-[(8S,9R,10S)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		UELXIDKHDZHDNE-HATPXFROSA-N	C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O	C27H30N2O5	462.539	InChI=1S/C27H30N2O5/c1-18(31)4-5-19-6-8-20(9-7-19)26-22-15-28(12-2-3-13-29(22)23(26)16-30)27(32)21-10-11-24-25(14-21)34-17-33-24/h6-11,14,18,22-23,26,30-31H,2-3,12-13,15-17H2,1H3/t18-,22-,23-,26-/m1/s1				lincs	LSM-37332;	;formula	C27H30N2O5
chebi:106131				(2R)-2-[(4R,5R)-8-(2-cyclohexylethynyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		PTEAFCJBUOPAHG-HMFYCAOWSA-N	434.594	C23H34N2O4S	InChI=1S/C23H34N2O4S/c1-17-15-25(18(2)16-26)30(27,28)23-12-11-20(10-9-19-7-5-4-6-8-19)13-21(23)29-22(17)14-24-3/h11-13,17-19,22,24,26H,4-8,14-16H2,1-3H3/t17-,18-,22+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCCC3)O[C@H]1CNC)[C@H](C)CO		chebi:35618		lincs	LSM-17492;	;formula	C23H34N2O4S
chebi:17574		chebi:3105	chebi:13903	chebi:22876		biochanin A		InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3	C16H12O5	olmelin	Biochanin A	COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O	biochanin A	284.26348	5,7-dihydroxy-3-p-methoxyphenyl-4H-chromen-4-one	pratensol	5,7-dihydroxy-4'-methoxyisoflavone	5,7-dihydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one	WUADCCWRTIWANL-UHFFFAOYSA-N	4'-methylgenistein	5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one		chebi:38756	chebi:55465		wikipedia	Biochanin_A;	;pdbechem	QSO;	;kegg	C00814;	;formula	C16H12O5;	;lipid_maps_instance	LMPK12050229;	;cas	491-80-5;	;metacyc	BIOCHANIN-A;	;knapsack	C00002510;	;reaxys	278107;	;beilstein	278107;	;hmdb	HMDB02338;	;pmid	15277096	18060767	24129051	20590565	11931850	24201306	23649249	23406166	23948065	11348577	8947298
chebi:17349		chebi:20603	chebi:2092	chebi:12143		5-methyl-5,6,7,8-tetrahydromethanopterin		5-Methyl-5,6,7,8-tetrahydro-methanopterin	InChI=1S/C31H47N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,34,35,36,45)/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1	SWBKYDXMQNCIAW-ZQPYBXQSSA-N	CH3-H4MPT	[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C	1-(4-{(1R)-1-[(6S,7S)-2-amino-5,7-dimethyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphono]-alpha-D-ribofuranosyl}-D-ribitol	790.70920	N(5)-Methyltetrahydromethanopterin	C31H47N6O16P				formula	C31H47N6O16P
chebi:63141				beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp		beta-Gal-(1->4)-beta-Gal-(1->4)-Glc	(Gal)2 (Glc)1	4-O-(4-O-beta-D-galactopyranosyl-beta-D-galactopyranosyl)-D-glucopyranose	Galbeta1-4Galbeta1-4Glc	4'-O-beta-D-galactosyl-D-lactose	beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	4-O-(4-O-beta-D-galactosyl-beta-D-galactosyl)-D-glucose	504.43710	Galbeta1,4Galbeta1,4Glc	beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-D-glucose	C18H32O16	FYGDTMLNYKFZSV-YXENHOCSSA-N	beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-Glc	OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14-,15+,16?,17+,18+/m1/s1				kegg	G00359;	;pmid	8154046	16442513;	;formula	C18H32O16;	;reaxys	1358947
chebi:71459				beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->4)]-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc		CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	InChI=1S/C114H190N6O86/c1-24(136)115-47-59(148)84(34(11-125)176-98(47)173)193-100-49(117-26(3)138)62(151)89(39(16-130)182-100)199-112-83(172)95(204-114-97(206-103-52(120-29(6)141)64(153)88(38(15-129)185-103)198-111-81(170)73(162)93(43(20-134)189-111)203-107-77(166)68(157)56(145)33(10-124)180-107)82(171)94(44(21-135)190-114)194-101-50(118-27(4)139)61(150)86(36(13-127)183-101)196-109-79(168)71(160)91(41(18-132)187-109)201-105-75(164)66(155)54(143)31(8-122)178-105)58(147)46(191-112)23-175-113-96(205-102-51(119-28(5)140)63(152)87(37(14-128)184-102)197-110-80(169)72(161)92(42(19-133)188-110)202-106-76(165)67(156)55(144)32(9-123)179-106)69(158)57(146)45(192-113)22-174-99-48(116-25(2)137)60(149)85(35(12-126)181-99)195-108-78(167)70(159)90(40(17-131)186-108)200-104-74(163)65(154)53(142)30(7-121)177-104/h30-114,121-135,142-173H,7-23H2,1-6H3,(H,115,136)(H,116,137)(H,117,138)(H,118,139)(H,119,140)(H,120,141)/t30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67+,68+,69+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82+,83+,84-,85-,86-,87-,88-,89-,90+,91+,92+,93+,94-,95+,96+,97+,98?,99-,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114-/m1/s1	beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-alpha-D-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	3020.71700	beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl-(1->3)-[beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)]-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc	C114H190N6O86	LUMRAETYFNWACK-WFLMBWCZSA-N	betaTetra				pmid	22948803;	;formula	C114H190N6O86
chebi:69465				(2R,3S)-sulfated pterosin C, (+)-		AJYKBYFVDNGNQI-RNCFNFMXSA-N	C[C@@H]1[C@H](O)c2cc(C)c(CCOS(O)(=O)=O)c(C)c2C1=O	314.35400	C14H18O6S	InChI=1S/C14H18O6S/c1-7-6-11-12(14(16)9(3)13(11)15)8(2)10(7)4-5-20-21(17,18)19/h6,9,13,15H,4-5H2,1-3H3,(H,17,18,19)/t9-,13+/m1/s1		chebi:24789		pmid	21899268;	;formula	C14H18O6S
chebi:132977				7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA(4-)		7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA	InChI=1S/C45H70N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h16,21-23,26-31,34,36-38,42,54-55,58-59H,6-15,17-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1	KJGXHAKCKWIECY-FMNMLSRDSA-J	1150.030	C45H66N7O20P3S	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@H]([C@@]4([C@@]5([C@]([C@]6([C@](C[C@@H]5O)([C@@]7(C(=CC(CC7)=O)C[C@H]6O)C)[H])[H])(CC4)[H])C)[H])C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O				metacyc	3-OXO-DELTA4-CHOLYL-COA;	;formula	C45H66N7O20P3S
chebi:65035				festuclavine		(8beta)-6,8-dimethylergoline	C16H20N2	[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](C)CN2C	InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/t10-,13-,15-/m1/s1	6,8-beta-Dimethylergoline	VLMZMRDOMOGGFA-WDBKCZKBSA-N	(8-beta)-6,8-Dimethylergoline	240.34340	Festuclavin				cas	569-26-6;	;patent	WO8505634	EP0189430;	;pmid	21898587	4018228	20735127	21494745	20435769	7084822	20526482	19382708	2328483	21409592	11357427;	;formula	C16H20N2;	;reaxys	87764
chebi:69661				Athrolide D, (rel)-		InChI=1S/C26H34O8/c1-8-13(3)23(29)34-22-19-15(5)24(30)33-20(14(4)16-10-11-17(27)26(16,22)7)21(19)32-18(28)12-25(6,31)9-2/h8,10-11,14,16,19-22,31H,5,9,12H2,1-4,6-7H3/b13-8-/t14-,16-,19+,20+,21-,22-,25?,26-/m0/s1	BQWLRUGJJOOTDC-LPXVYYNESA-N	474.54340	rel-1S,7R,10(H)R-4-oxo-6S-[(Z)-2-methyl-2-butenoyloxy]-8S-(3-hydroxy-3-methylpentanoyloxy)pseudoguaia-2(3),11-(13)-dien-9R,12-olide	[H][C@]12OC(=O)C(=C)[C@]([H])([C@@H]1OC(=O)CC(C)(O)CC)[C@H](OC(=O)C(\\C)=C/C)[C@]1(C)C(=O)C=C[C@@]1([H])[C@@H]2C	C26H34O8				pmid	21995542;	;formula	C26H34O8
chebi:125216				(3S,6S,7R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-N-[5-[(2-mercapto-1-oxoethyl)amino]pentyl]-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide		CC(C)C[C@H]1C(=O)N2[C@H](C[C@H]([C@H]2C3=CC(=CC=C3)OCCO)C(=O)NCCCCCNC(=O)CS)C(=O)N1	548.697	C27H40N4O6S	KMJRLGVVZSKVQB-JTOYRKQZSA-N	InChI=1S/C27H40N4O6S/c1-17(2)13-21-27(36)31-22(26(35)30-21)15-20(24(31)18-7-6-8-19(14-18)37-12-11-32)25(34)29-10-5-3-4-9-28-23(33)16-38/h6-8,14,17,20-22,24,32,38H,3-5,9-13,15-16H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)/t20-,21+,22-,24-/m1/s1				lincs	LSM-36684;	;formula	C27H40N4O6S
chebi:17938		chebi:12174	chebi:2143		5alpha-ergosta-7,22-diene-3beta,5-diol		414.66364	InChI=1S/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26+,27+,28+/m0/s1	KKCUYJKFHVZXJO-AWKCEKCTSA-N	5alpha-ergosta-7,22-diene-3beta,5-diol	5alpha-Ergosta-7,22-diene-3beta,5-diol	[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@H](C)C(C)C	C28H46O2		chebi:35348		kegg	C04416;	;formula	C28H46O2
chebi:120501				2-(6-chloro-3-pyridinyl)-1H-benzimidazole		InChI=1S/C12H8ClN3/c13-11-6-5-8(7-14-11)12-15-9-3-1-2-4-10(9)16-12/h1-7H,(H,15,16)	229.665	C1=CC=C2C(=C1)NC(=N2)C3=CN=C(C=C3)Cl	YCANYPPCSFCTEN-UHFFFAOYSA-N	C12H8ClN3				lincs	LSM-31944;	;formula	C12H8ClN3
chebi:10441				beta-santalol		2-Methyl-5-(2-methyl-3-methylene-2-norbornyl)-2-penten-1-ol	InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1	OJYKYCDSGQGTRJ-GQYWAMEOSA-N	C15H24O	220.35046	(2Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]hept-2-yl]pent-2-en-1-ol	beta-Santalol	(1S-(1alpha,2alpha(Z),4alpha))-2-Methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol	beta-Santalenol	C\\C(CO)=C\\CC[C@]1(C)[C@H]2CC[C@H](C2)C1=C		chebi:33911		cas	77-42-9;	;kegg	C09720;	;knapsack	C00003183;	;formula	C15H24O
chebi:15476		chebi:1195	chebi:11613	chebi:19687		2-methylacetoacetyl-CoA		2-Methylacetoacetyl-CoA	865.63534	NHNODHRSCRALBF-NQNBQJKNSA-N	InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13?,15-,18-,19-,20+,24-/m1/s1	2-Methyl-3-acetoacetyl-CoA	C26H42N7O18P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}	2-methylacetoacetyl-coenzyme A	2-methyl-3-acetoacetyl-CoA	2-methyl-3-acetoacetyl-coenzyme A	CC(C(C)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:15489		kegg	C03344;	;pmid	1861461	9323571	8849116;	;formula	C26H42N7O18P3S
chebi:30645				octacyanomolybdate(3-)		octacyanidomolybdate(3-)	octacyanidomolybdate(V)	InChI=1S/8CN.Mo/c8*1-2;/q;;;;;;;;-3	[Mo(CN)8](3-)	304.07952	RCJREYIYHXQYTM-UHFFFAOYSA-N	N#C[Mo-3](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N	C8MoN8				gmelin	83854	143770;	;formula	C8MoN8;	;molbase	156
chebi:110104				(2S)-2-[(4R,5S)-8-(1-cyclopentenyl)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C26H40N2O5S/c1-19-15-28(20(2)18-29)34(30,31)26-9-8-23(22-6-4-5-7-22)14-24(26)33-25(19)17-27(3)16-21-10-12-32-13-11-21/h6,8-9,14,19-21,25,29H,4-5,7,10-13,15-18H2,1-3H3/t19-,20+,25-/m1/s1	C26H40N2O5S	492.673	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	WLSSZJWPMNLWIC-OHUGHZGNSA-N		chebi:35618		lincs	LSM-21531;	;formula	C26H40N2O5S
chebi:31272				Besigomsin		C23H28O7	Besigomsin				cas	58546-54-6;	;kegg	D01752;	;formula	C23H28O7
chebi:92201				diphenyl-[1-(phenylmethyl)-3-imidazo[1,2-a]pyridin-4-iumyl]-sulfanylidenephosphorane		InChI=1S/C26H22N2PS/c30-29(23-14-6-2-7-15-23,24-16-8-3-9-17-24)26-21-27(20-22-12-4-1-5-13-22)25-18-10-11-19-28(25)26/h1-19,21H,20H2/q+1	C26H22N2PS	YZFQKYMQJJRWSD-UHFFFAOYSA-N	425.507	C1=CC=C(C=C1)CN2C=C([N+]3=CC=CC=C23)P(=S)(C4=CC=CC=C4)C5=CC=CC=C5				lincs	LSM-2241;	;formula	C26H22N2PS
chebi:17766		chebi:4010	chebi:23473	chebi:14050		cyclohexane-1,3-dione		O=C1CCCC(=O)C1	C6H8O2	Dihydroresorcinol	Cyclohexane-1,3-dione	112.12652	HJSLFCCWAKVHIW-UHFFFAOYSA-N	cyclohexane-1,3-dione	1,3-Cyclohexanedione	InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2		chebi:67265	chebi:23478		pmid	18863814	5654929;	;beilstein	385888;	;kegg	C01066;	;formula	C6H8O2;	;gmelin	200899;	;cas	504-02-9;	;metacyc	CYCLOHEXANE-13-DIONE;	;reaxys	385888
chebi:122028				5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-4-thiazolidinone		CCCN1C(=O)C(=CC2=C(NN=C2)C3=CC=CC=C3)SC1=S	329.443	InChI=1S/C16H15N3OS2/c1-2-8-19-15(20)13(22-16(19)21)9-12-10-17-18-14(12)11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3,(H,17,18)	C16H15N3OS2	VKBUYHLFYCQFIJ-UHFFFAOYSA-N				lincs	LSM-33471;	;formula	C16H15N3OS2
chebi:57449				(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoate		C20H31O4	CCCCC\\C=C/C[C@@H]1O[C@@H]1\\C=C\\C(O)C\\C=C/CCCC([O-])=O	InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1	SGTUOBURCVMACZ-CIQDQOFUSA-M	(5Z,9E)-8-hydroxy-10-{(2R,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,9-dienoate	335.45770		chebi:36059		formula	C20H31O4
chebi:57434				(3S)-3,6-diammoniohexanoate		(3S)-3,6-diaminohexanoate	InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1	(3S)-3,6-diazaniumylhexanoate	QKEWQOJCHPFEAF-YFKPBYRVSA-O	[NH3+]CCC[C@H]([NH3+])CC([O-])=O	C6H15N2O2	147.19550				formula	C6H15N2O2
chebi:69800				6-O-feruloylcatalpol		RMSKZOXJAHOIER-GGKKSNITSA-N	(1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate	C25H30O13	538.49790	InChI=1S/C25H30O13/c1-33-14-8-11(2-4-13(14)28)3-5-16(29)36-21-12-6-7-34-23(17(12)25(10-27)22(21)38-25)37-24-20(32)19(31)18(30)15(9-26)35-24/h2-8,12,15,17-24,26-28,30-32H,9-10H2,1H3/b5-3+/t12-,15-,17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](OC(=O)\\C=C\\c3ccc(O)c(OC)c3)[C@]3([H])O[C@]3(CO)[C@@]12[H]		chebi:24689		pmid	21568305;	;formula	C25H30O13
chebi:106584				N-[(4S,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		474.594	InChI=1S/C25H38N4O5/c1-16-12-29(23(30)14-27(3)4)17(2)15-34-21-10-9-19(26-24(31)18-7-8-18)11-20(21)25(32)28(5)13-22(16)33-6/h9-11,16-18,22H,7-8,12-15H2,1-6H3,(H,26,31)/t16-,17+,22+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	C25H38N4O5	JUIHLWHRNYURSY-JLHGSKIFSA-N		chebi:24995		lincs	LSM-17942;	;formula	C25H38N4O5
chebi:32754				selenocysteinium		C3H8NO2Se	[NH3+]C(C[SeH])C(O)=O	169.06116	1-carboxy-2-selanylethanaminium	selenocysteine cation	selenocysteinium	InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1	ZKZBPNGNEQAJSX-UHFFFAOYSA-O				formula	C3H8NO2Se
chebi:85266				amprolium(1+)		C14H19N4	amprolium cation	IPZFPROOBOUEIG-UHFFFAOYSA-N	InChI=1S/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q+1	243.32690	1-[(4-amino-2-propylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium	CCCc1ncc(C[n+]2ccccc2C)c(N)n1				lincs	LSM-6688;	;reaxys	4149652;	;formula	C14H19N4
chebi:72825				1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	483.55310	C22H44O9P	BVJSKAUUFXBDOB-LEWJYISDSA-M	PG(16:0/0:0)	(2S)-2,3-dihydroxypropyl (2R)-2-hydroxy-3-(palmitoyloxy)propyl phosphate	1-stearoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)	CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO	(2S)-2,3-dihydroxypropyl (2R)-2-hydroxy-3-(hexadecanoyloxy)propyl phosphate	InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20-,21+/m0/s1		chebi:64840		formula	C22H44O9P
chebi:16856		chebi:12402	chebi:5437	chebi:14327	chebi:43049	chebi:24334	chebi:42873		glutathione		5-L-Glutamyl-L-cysteinylglycine	gamma-L-Glutamyl-L-cysteinyl-glycine	GSH	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1	Glutathione-SH	Reduced glutathione	N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine	Glutathione	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O	307.32300	RWSXRVCMGQZWBV-WDSKDSINSA-N	C10H17N3O6S	L-gamma-glutamyl-L-cysteinylglycine		chebi:29256	chebi:47923		wikipedia	Glutathione;	;metacyc	GLUTATHIONE;	;pdbechem	GSH;	;kegg	C00051	D00014;	;hmdb	HMDB00125;	;formula	C10H17N3O6S;	;cas	70-18-8;	;drugbank	DB00143;	;pmid	4745654	4200890	17439666;	;knapsack	C00001518;	;reaxys	1729812
chebi:122130				N-(2,4-dimethoxyphenyl)-3-[[2-(2-methoxyphenoxy)-1-oxoethyl]amino]-2-benzofurancarboxamide		476.479	C26H24N2O7	InChI=1S/C26H24N2O7/c1-31-16-12-13-18(22(14-16)33-3)27-26(30)25-24(17-8-4-5-9-19(17)35-25)28-23(29)15-34-21-11-7-6-10-20(21)32-2/h4-14H,15H2,1-3H3,(H,27,30)(H,28,29)	COC1=CC(=C(C=C1)NC(=O)C2=C(C3=CC=CC=C3O2)NC(=O)COC4=CC=CC=C4OC)OC	ZHMSDLMUONAZKI-UHFFFAOYSA-N				lincs	LSM-33573;	;formula	C26H24N2O7
chebi:83282				ferriheme a3(1-)		JDCCRDMXPNAUND-UZKJWJNUSA-J	{3,3'-[3-formyl-8-(1-hydroxy-5,9,13-trimethyltetradecyl)-7,12,17-trimethyl-13-vinylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(4-)}ferrate(1-)	C49H60FeN4O6	CC(C)CCCC(C)CCCC(C)CCCC(O)c1c(C)c2C=C3C(C=O)=C(CCC([O-])=O)C4=[N]3[Fe+]35[N]6=C(C=c7c(C)c(CCC([O-])=O)c(=C4)n37)C(C=C)=C(C)C6=Cc1n25	856.86900	heme a3	InChI=1S/C49H64N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,23-30,46,55H,1,10-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+3/p-4/b38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;		chebi:35693		formula	C49H60FeN4O6
chebi:77186				1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate(2-)		PA O-16:0/20:4(omega-6)(2-)	1-O-hexadecyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphate	AWCDTVVTUFGJRU-JVFFOJBASA-L	1-hexadecyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphate(2-)	C39H69O7P	1-O-hexadecyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphate(2-)	(2R)-3-(hexadecyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphate	680.93580	InChI=1S/C39H71O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(40)46-38(37-45-47(41,42)43)36-44-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,38H,3-10,12,14-16,18,20,23-25,27,29-37H2,1-2H3,(H2,41,42,43)/p-2/b13-11-,19-17-,22-21-,28-26-/t38-/m1/s1	CCCCCCCCCCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	1-O-palmityl-2-arachidonoyl phosphatidate(2-)		chebi:73332		formula	C39H69O7P
chebi:58357				erythro-5-hydroxy-L-lysinium(1+)		C6H15N2O3	InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1	[NH3+]C[C@H](O)CC[C@H]([NH3+])C([O-])=O	163.19490	2,6-diazaniumyl-2,3,4,6-tetradeoxy-L-erythro-hexonate	YSMODUONRAFBET-UHNVWZDZSA-O	erythro-5-hydroxy-L-lysinium	(2S,5R)-2,6-diazaniumyl-5-hydroxyhexanoate	erythro-5-hydroxy-L-lysinium cation	(2S,5R)-5-hydroxy-L-lysine				formula	C6H15N2O3
chebi:73175		chebi:40944		2,3,5-triiodobenzoic acid		Regim-8	2,3,5-triiodobenzoic acid	C7H3I3O2	Floraltone	InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)	acide 2,3,5-triiodobenzoique	OC(=O)c1cc(I)cc(I)c1I	Triiodobenzoic acid	TIBA	2,3,5-tri-iodobenzoic acid	NSC 2582	ZMZGFLUUZLELNE-UHFFFAOYSA-N	499.81090	2,3,5-TIBA		chebi:22723		cas	88-82-4;	;pdbechem	B3I;	;formula	499.81090	C7H3I3O2;	;agr	IND44469853;	;pmid	19689397	5373716	5035796	16654211	5411351	5134653	16661364	11337075	5125766	16661662;	;reaxys	1955088
chebi:124962				3-(4-morpholinyl)-2-phenyl-1-[4-(trifluoromethyl)phenyl]-1-propanone		ULFXYGSLIIQWSV-UHFFFAOYSA-N	InChI=1S/C20H20F3NO2/c21-20(22,23)17-8-6-16(7-9-17)19(25)18(15-4-2-1-3-5-15)14-24-10-12-26-13-11-24/h1-9,18H,10-14H2	C20H20F3NO2	363.374	C1COCCN1CC(C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)C(F)(F)F				lincs	LSM-36421;	;formula	C20H20F3NO2
chebi:125955				N-(2-aminophenyl)-4-[[[(2S,3S)-9-[[cyclohexyl(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		655.828	CMTIPOGQFXEGCZ-XLCATFGMSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO	InChI=1S/C38H49N5O5/c1-25-21-43(26(2)24-44)36(45)20-30-19-31(40-37(46)28-9-5-4-6-10-28)17-18-34(30)48-35(25)23-42(3)22-27-13-15-29(16-14-27)38(47)41-33-12-8-7-11-32(33)39/h7-8,11-19,25-26,28,35,44H,4-6,9-10,20-24,39H2,1-3H3,(H,40,46)(H,41,47)/t25-,26+,35+/m0/s1	C38H49N5O5		chebi:22702		lincs	LSM-37522;	;formula	C38H49N5O5
chebi:9971				(+)-vestitol		InChI=1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m1/s1	XRVFNNUXNVWYTI-LLVKDONJSA-N	COc1ccc([C@H]2COc3cc(O)ccc3C2)c(O)c1	(3S)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol	C16H16O4	(3S)-vestitol	272.29580		chebi:69088		kegg	C10540;	;formula	C16H16O4;	;lipid_maps_instance	LMPK12080026;	;cas	20879-05-4;	;reaxys	5093419;	;knapsack	C00002583
chebi:126293				[(1S,2aR,8bR)-1-(hydroxymethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone		InChI=1S/C18H24N2O2/c21-11-16-17-13-8-4-5-9-14(13)19-10-15(17)20(16)18(22)12-6-2-1-3-7-12/h4-5,8-9,12,15-17,19,21H,1-3,6-7,10-11H2/t15-,16+,17+/m0/s1	C1CCC(CC1)C(=O)N2[C@H]3CNC4=CC=CC=C4[C@H]3[C@H]2CO	300.396	DDEWGOFSYXTMLX-GVDBMIGSSA-N	C18H24N2O2				lincs	LSM-37859;	;formula	C18H24N2O2
chebi:110887				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		OJAAEAMCTGSNOQ-CAFXQFFASA-N	C30H45N3O6S	InChI=1S/C30H45N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h6-8,12-15,17,22-24,29,31,34H,9-11,16,18-21H2,1-5H3/t22-,23+,24+,29-/m1/s1	575.762	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3		chebi:24995		lincs	LSM-22331;	;formula	C30H45N3O6S
chebi:79931				17-Ethynyl-5alpha-androstan-17beta-ol		300.47820	InChI=1S/C21H32O/c1-4-21(22)14-11-18-16-9-8-15-7-5-6-12-19(15,2)17(16)10-13-20(18,21)3/h1,15-18,22H,5-14H2,2-3H3/t15-,16-,17+,18+,19+,20+,21+/m1/s1	C21H32O	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@]2(O)C#C	5alpha,17alpha-Pregn-20-yn-17beta-ol	DNZAUZMYWADSJC-OGNRNXDYSA-N				kegg	C15431;	;formula	C21H32O
chebi:70907				N-(2-hydroxyhenicosatetraenoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine		N-(2-hydroxyheneicosatetraenoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C43H79N2O7P		chebi:70775		formula	C43H79N2O7P
chebi:62719				Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/26:0)		(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC	C62H121NO25P2	mannose-(inositol-P)2-ceramide-B	1342.56340	1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecyl hydrogen phosphate]	KMTRPPDJIYGURJ-JPCXLDSXSA-N	M(IP)2C-B	InChI=1S/C62H121NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(65)63-42(46(66)43(64)38-36-34-32-30-28-16-14-12-10-8-6-4-2)40-83-89(79,80)88-61-57(77)53(73)52(72)56(76)60(61)86-62-58(78)48(68)47(67)44(85-62)41-84-90(81,82)87-59-54(74)50(70)49(69)51(71)55(59)75/h42-44,46-62,64,66-78H,3-41H2,1-2H3,(H,63,65)(H,79,80)(H,81,82)/t42-,43?,44+,46-,47+,48-,49-,50-,51+,52+,53+,54+,55+,56-,57+,58-,59-,60+,61+,62?/m0/s1	M(IP)2C-2		chebi:65006		formula	C62H121NO25P2
chebi:80473				5-Acetylamino-6-amino-3-methyluracil		AAMU	InChI=1S/C7H10N4O3/c1-3(12)9-4-5(8)10-7(14)11(2)6(4)13/h8H2,1-2H3,(H,9,12)(H,10,14)	N-(6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide	CC(=O)Nc1c(N)[nH]c(=O)n(C)c1=O	198.17930	POQOTWQIYYNXAT-UHFFFAOYSA-N	5-Ammu	C7H10N4O3				cas	19893-78-8;	;kegg	C16366;	;hmdb	HMDB04400;	;pmid	11393735	3506820	12534641	15685651;	;formula	C7H10N4O3
chebi:118661				N-[(2R,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		C1C[C@@H]([C@@H](O[C@@H]1CC(=O)N2CCC3=CC=CC=C3C2)CO)NC(=O)C4CCOCC4	416.511	InChI=1S/C23H32N2O5/c26-15-21-20(24-23(28)17-8-11-29-12-9-17)6-5-19(30-21)13-22(27)25-10-7-16-3-1-2-4-18(16)14-25/h1-4,17,19-21,26H,5-15H2,(H,24,28)/t19-,20-,21-/m0/s1	C23H32N2O5	JLSMJUFCCBIUFG-ACRUOGEOSA-N				lincs	LSM-30110;	;formula	C23H32N2O5
chebi:35644				eburnamenine		C19H22N2	VKTOXAGUZWAECL-RBUKOAKNSA-N	278.39146	InChI=1S/C19H22N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,10,13,18H,2,5,8-9,11-12H2,1H3/t18-,19+/m0/s1	[H][C@@]12N3CCC[C@]1(CC)C=Cn1c2c(CC3)c2ccccc12	eburnamenine				beilstein	34697;	;formula	C19H22N2
chebi:72767				demethoxyfumitremorgin C		C21H23N3O2	InChI=1S/C21H23N3O2/c1-12(2)10-17-19-14(13-6-3-4-7-15(13)22-19)11-18-20(25)23-9-5-8-16(23)21(26)24(17)18/h3-4,6-7,10,16-18,22H,5,8-9,11H2,1-2H3/t16-,17-,18-/m0/s1	(5aS,12S,14aS)-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione	[H][C@@]12CCCN1C(=O)[C@]1([H])Cc3c([nH]c4ccccc34)[C@H](C=C(C)C)N1C2=O	LQXCSIKDOISJTI-BZSNNMDCSA-N	demethoxyfumitremorgin C	349.42620				hmdb	HMDB29565;	;pmid	8698635	19226505	8698634;	;formula	C21H23N3O2;	;reaxys	4719119
chebi:85639				(9Z)-12-hydroxyoctadec-9-enoic acid		C18H34O3	CCCCCCC(O)C\\C=C/CCCCCCCC(O)=O	(9Z)-12-hydroxyoctadec-9-enoic acid	WBHHMMIMDMUBKC-XFXZXTDPSA-N	InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-	298.46080	12-hydroxyoleic acid		chebi:15904	chebi:24654	chebi:131869		reaxys	1727813;	;formula	C18H34O3
chebi:6757				Mephenytoin		Mesantoin (TN)	C12H14N2O2	Mephenytoin				cas	50-12-4;	;kegg	D00375;	;formula	C12H14N2O2
chebi:48297				(S)-alpha-methylserotonin		C[C@H](N)Cc1c[nH]c2ccc(O)cc12	3-[(2S)-2-aminopropyl]-1H-indol-5-ol	190.24174	LYPCGXKCQDYTFV-ZETCQYMHSA-N	C11H14N2O	InChI=1S/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3/t7-/m0/s1		chebi:48295		beilstein	6568291;	;formula	C11H14N2O
chebi:116830				3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(3-fluoro-4-methylphenyl)propanamide		InChI=1S/C16H14FN3O3S/c1-9-2-3-10(8-11(9)17)18-13(21)4-6-20-15(22)14-12(5-7-24-14)19-16(20)23/h2-3,5,7-8H,4,6H2,1H3,(H,18,21)(H,19,23)	OZFGCUYQWRVYFG-UHFFFAOYSA-N	347.366	CC1=C(C=C(C=C1)NC(=O)CCN2C(=O)C3=C(C=CS3)NC2=O)F	C16H14FN3O3S				lincs	LSM-28281;	;formula	C16H14FN3O3S
chebi:131299				3-[1-(pentylamino)ethylidene]-3,4-dihydro-2H-1-benzopyran-2,4-dione		C16H19NO3	LBLIZHXUQOKPHV-UHFFFAOYSA-N	273.328	CCCCCNC(=C1C(=O)C2=CC=CC=C2OC1=O)C	InChI=1S/C16H19NO3/c1-3-4-7-10-17-11(2)14-15(18)12-8-5-6-9-13(12)20-16(14)19/h5-6,8-9,17H,3-4,7,10H2,1-2H3				lincs	LSM-32059;	;formula	C16H19NO3
chebi:102418				2-[(1S,3R,4aS,9aR)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		GQLDDSCVBIFPRR-CTZMOBNVSA-N	InChI=1S/C23H28N2O7S/c1-30-10-9-24-22(27)13-16-12-19-18-11-15(25-33(28,29)17-5-3-2-4-6-17)7-8-20(18)32-23(19)21(14-26)31-16/h2-8,11,16,19,21,23,25-26H,9-10,12-14H2,1H3,(H,24,27)/t16-,19+,21+,23-/m1/s1	C23H28N2O7S	476.545	COCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4		chebi:35358		lincs	LSM-13769;	;formula	C23H28N2O7S
chebi:93623				(3S)-4-oxo-3-phenyl-3-propan-2-yldiazetidine-1,2-dicarboxylic acid dimethyl ester		InChI=1S/C15H18N2O5/c1-10(2)15(11-8-6-5-7-9-11)12(18)16(13(19)21-3)17(15)14(20)22-4/h5-10H,1-4H3/t15-/m0/s1	C15H18N2O5	CC(C)[C@@]1(C(=O)N(N1C(=O)OC)C(=O)OC)C2=CC=CC=C2	XTEUDLFCDXLLCT-HNNXBMFYSA-N	306.314				lincs	LSM-4087;	;formula	C15H18N2O5
chebi:90857				bacteriochlorophyllide g(2-)		{3-[(3S,4S,13R,14Z)-9-ethenyl-14-ethylidene-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-13,14-dihydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(4-)}magnesate(2-)	InChI=1S/C35H35N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,16-17,21H,1,10-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/b20-9-;/t16-,17+,21+;/m1./s1	XXROLDCQESZWTF-IEFPKRBPSA-K	C35H32MgN4O5	C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)/C(/[C@H]4C)=C\\C)C(=C2C)C=C	612.959	bacteriochlorophyllide g		chebi:35757		pmid	23386973;	;formula	C35H32MgN4O5;	;metacyc	CPD-18886
chebi:38305				gibberellin monocarboxylic acid		gibberellin monocarboxylic acids		chebi:25384		
chebi:124027				1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		DYIGNVBEUCFAEB-STFWXSJUSA-N	558.686	InChI=1S/C30H43FN4O5/c1-20-17-35(21(2)19-36)29(37)26-16-25(33-30(38)32-24-11-9-23(31)10-12-24)13-14-27(26)40-22(3)8-6-7-15-39-28(20)18-34(4)5/h9-14,16,20-22,28,36H,6-8,15,17-19H2,1-5H3,(H2,32,33,38)/t20-,21-,22-,28-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C	C30H43FN4O5		chebi:24995		lincs	LSM-35469;	;formula	C30H43FN4O5
chebi:25476				naphthalene-2-sulfonate		beta-naphthalenesulfonate	naphthalene-2-sulfonate	InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)/p-1	KVBGVZZKJNLNJU-UHFFFAOYSA-M	207.22678	[O-]S(=O)(=O)c1ccc2ccccc2c1	C10H7O3S	2-naphthalenesulfonate	naphthalene-2-sulfonate(1-)		chebi:25471		beilstein	3547946;	;um-bbd_compid	c0321;	;gmelin	331946;	;formula	C10H7O3S
chebi:91490				2-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol		C24H40O3	CCCCCCC(C)(C)C1=CC(=C(C=C1)C2CC(CCC2CCCO)O)O	376.574	InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3	YNZFFALZMRAPHQ-UHFFFAOYSA-N				lincs	LSM-1260;	;formula	C24H40O3
chebi:87982				(20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(20Z,23Z,26Z,29Z,32Z)-octatriaconta-20,23,26,29,32-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	XSFNCKAMCQYUGF-FYMVUFNMSA-N	InChI=1S/C59H100N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h8-9,11-12,14-15,17-18,20-21,46-48,52-54,58,69-70H,4-7,10,13,16,19,22-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/b9-8-,12-11-,15-14-,18-17-,21-20-/t48-,52-,53-,54+,58-/m1/s1	C59H100N7O17P3S	(20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-coenzyme A	1304.452	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O		chebi:61910	chebi:51006		formula	C59H100N7O17P3S
chebi:106437				1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		498.619	InChI=1S/C26H38N6O4/c1-6-9-29-26(34)30-21-7-8-23-22(10-21)25(33)31(4)15-24(35-5)18(2)13-32(19(3)16-36-23)14-20-11-27-17-28-12-20/h7-8,10-12,17-19,24H,6,9,13-16H2,1-5H3,(H2,29,30,34)/t18-,19+,24-/m1/s1	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C	LZTQTXILMDYHIK-YDIMBITNSA-N	C26H38N6O4		chebi:24995		lincs	LSM-17796;	;formula	C26H38N6O4
chebi:99790				(3S,6aS,8R,10aS)-N-(3,5-dichlorophenyl)-3-hydroxy-8-[2-(4-morpholinyl)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		IDLNHXHJUITYBI-ZGXWSNOMSA-N	C22H29Cl2N3O6	C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)NC3=CC(=CC(=C3)Cl)Cl)O)O[C@H]1CC(=O)N4CCOCC4	InChI=1S/C22H29Cl2N3O6/c23-14-7-15(24)9-16(8-14)25-22(30)27-11-17(28)12-32-13-20-19(27)2-1-18(33-20)10-21(29)26-3-5-31-6-4-26/h7-9,17-20,28H,1-6,10-13H2,(H,25,30)/t17-,18+,19-,20+/m0/s1	502.389				lincs	LSM-11169;	;formula	C22H29Cl2N3O6
chebi:110446				N-[(1S,3S,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-methoxyacetamide		C26H30N2O6	InChI=1S/C26H30N2O6/c1-32-15-24(30)27-18-6-7-22-20(10-18)21-11-19(33-23(14-29)26(21)34-22)12-25(31)28-9-8-16-4-2-3-5-17(16)13-28/h2-7,10,19,21,23,26,29H,8-9,11-15H2,1H3,(H,27,30)/t19-,21-,23-,26+/m0/s1	466.527	HQMAMEQBJJAPDJ-MDJJAXGLSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)N4CCC5=CC=CC=C5C4				lincs	LSM-21893;	;formula	C26H30N2O6
chebi:79151				oscr#29		414.57600	HJPCXYKWUOGDSW-KRSIWRBNSA-N	C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC\\C=C\\C(O)=O)[C@H](O)C[C@H]1O	(2E)-17-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]heptadec-2-enoic acid	InChI=1S/C23H42O6/c1-19-20(24)18-21(25)23(29-19)28-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(26)27/h14,16,19-21,23-25H,2-13,15,17-18H2,1H3,(H,26,27)/b16-14+/t19-,20+,21+,23+/m0/s1	C23H42O6	17-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-heptadecenoic acid		chebi:79020		smid	oscr%2329;	;cas	1355682-31-3;	;pmid	22239548;	;formula	C23H42O6;	;reaxys	22233459
chebi:96797				1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea		InChI=1S/C28H43N7O4/c1-21-16-35(22(2)19-36)27(37)8-7-15-34-17-24(30-31-34)20-39-26(21)18-32(3)28(38)29-23-9-11-25(12-10-23)33-13-5-4-6-14-33/h9-12,17,21-22,26,36H,4-8,13-16,18-20H2,1-3H3,(H,29,38)/t21-,22-,26+/m1/s1	C28H43N7O4	541.687	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)N=N2)[C@H](C)CO	HFDOIJULVRDPRU-DRLORSAXSA-N		chebi:24995		lincs	LSM-8176;	;formula	C28H43N7O4
chebi:3220				Bupropion hydrochloride		Bupropion hydrochloride	C13H18ClNO.HCl	Wellbutrin				cas	31677-93-7;	;kegg	D00817;	;formula	C13H18ClNO.HCl
chebi:8069		chebi:102217		phenobarbital		5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione	Phenylethylbarbituric Acid	PHENYLETHYLMALONYLUREA	5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione	5-Ethyl-5-phenylbarbituric acid	Phenylethylbarbiturate	5-Ethyl-5-phenyl-pyrimidine-2,4,6-trione	Phenobarbital	Phenobarbitone	C12H12N2O3	Phenobarbitol	DDBREPKUVSBGFI-UHFFFAOYSA-N	InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)	5-Phenyl-5-ethylbarbituric acid	Phenylethylmalonylurea	Phenylaethylbarbitursaeure	CCC1(C(=O)NC(=O)NC1=O)c1ccccc1	232.23530	phenobarbital	Luminal	Phenylethylbarbitursaeure	Phenobarbituric Acid				wikipedia	Phenobarbital;	;beilstein	233363;	;kegg	C07434	D00506;	;hmdb	HMDB15305;	;gmelin	336231;	;formula	C12H12N2O3;	;patent	US1025872;	;cas	50-06-6;	;drugbank	DB01174;	;pmid	2579237	1681105	7562939	17300161	3820228	2061925	8627613	3950919	9016327	17827020	10866370	3572984	7205879	12361404	3016269	1495012	3735320	8230125	8691481	8035421	3783589	3599019	2308141	2170646	1875341	6864729	7381857	15857133	6737420	4032429	3783590	16793262	1992141	11311072	9544213	16789751	6716399	8246220	17481896	3654008	3336019	2724304	16139502	2308142	2296016	12873507	10891117	7799408	17870541	16190747	3950916	15324906;	;reaxys	233363
chebi:96347				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide		XYWPMUCHOREPKK-JXQFQVJHSA-N	510.586	InChI=1S/C26H34N6O5/c1-18-13-32(19(2)16-33)25(34)10-7-11-31-14-21(27-29-31)17-36-24(18)15-30(3)26(35)22-12-23(37-28-22)20-8-5-4-6-9-20/h4-6,8-9,12,14,18-19,24,33H,7,10-11,13,15-17H2,1-3H3/t18-,19-,24-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)N=N2)[C@@H](C)CO	C26H34N6O5		chebi:24995		lincs	LSM-7726;	;formula	C26H34N6O5
chebi:133687				4-(acetylamino)-3-hydroxyphenyl sulfate		HRLQZTOIKWEZBN-UHFFFAOYSA-M	C=1(OS([O-])(=O)=O)C=CC(=C(C1)O)NC(C)=O	4-acetamido-3-hydroxyphenyl sulfate	2-hydroxyacetaminophen sulfate	246.219	C8H8NO6S	InChI=1S/C8H9NO6S/c1-5(10)9-7-3-2-6(4-8(7)11)15-16(12,13)14/h2-4,11H,1H3,(H,9,10)(H,12,13,14)/p-1		chebi:58958		formula	C8H8NO6S
chebi:70224				Stellarine A		InChI=1S/C14H11N3O2/c1-7(18)12-13-9(6-11(17-12)14(15)19)8-4-2-3-5-10(8)16-13/h2-6,16H,1H3,(H2,15,19)	1-acetyl-9H-pyrido[3,4-b]indole-3-carboxamide	253.25600	CC(=O)c1nc(cc2c3ccccc3[nH]c12)C(N)=O	KIWBXNFOSSEZSM-UHFFFAOYSA-N	C14H11N3O2				pmid	21090796;	;formula	C14H11N3O2
chebi:89378				PG(18:2(9Z,12Z)/18:3(6Z,9Z,12Z))		PG(18:2n6/18:3n6)	GPG(36:5)	Phosphatidylglycerol(18:2n6/18:3n6)	PMMMXQLSRSKYJN-MIIJJXBYSA-N	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid	PG(18:2/18:3)	1-Linoleoyl-2-gamma-linolenoyl-sn-glycero-3-phosphoglycerol	C42H73O10P	1-(9Z,12Z-Octadecadienoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-glycerol)	GPG(18:2/18:3)	PG(36:5)	Phosphatidylglycerol(36:5)	1-Linoleoyl-2-g-linolenoyl-sn-glycero-3-phosphoglycerol	GPG(18:2w6/18:3w6)	Phosphatidylglycerol(18:2/18:3)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	InChI=1S/C42H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,24,26,39-40,43-44H,3-10,15-16,21-23,25,27-38H2,1-2H3,(H,47,48)/b13-11-,14-12-,19-17-,20-18-,26-24-/t39-,40+/m0/s1	Phosphatidylglycerol(18:2w6/18:3w6)	PG(18:2w6/18:3w6)	768.998	GPG(18:2n6/18:3n6)		chebi:17517		hmdb	HMDB10651;	;pmid	20671299;	;formula	C42H73O10P
chebi:89945				1-Penten-3-one		1-Pentene-3-one	Pentenone	Ketone, ethyl vinyl	84.117	FEMA 3382	Ethylvinyl ketone	C5H8O	Penten-3-one	pent-1-en-3-one	Vinyl ethyl ketone	Ethylvinylketone	C=CC(CC)=O	Propionylethylene	Pent-1-en-3-one	InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3	1-Penten-3-one (ethyl vinyl ketone)	C2H5COCH=CH2	Ethyl vinyl ketone	JLIDVCMBCGBIEY-UHFFFAOYSA-N				cas	1629-58-9;	;hmdb	HMDB31607;	;knapsack	C00035785;	;pmid	21386183	24421258;	;formula	C5H8O
chebi:110291				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		441.478	C23H27N3O6	DBZIBAKRSCOVBR-RWSUSOHTSA-N	InChI=1S/C23H27N3O6/c1-30-13-22(29)26-15-2-3-19-17(8-15)18-9-16(31-20(12-27)23(18)32-19)10-21(28)25-11-14-4-6-24-7-5-14/h2-8,16,18,20,23,27H,9-13H2,1H3,(H,25,28)(H,26,29)/t16-,18+,20-,23-/m1/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=NC=C4				lincs	LSM-21740;	;formula	C23H27N3O6
chebi:101798				N-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C29H37N3O6/c1-18-13-32(14-20-5-6-20)19(2)16-36-24-10-8-22(12-23(24)29(34)31(3)15-27(18)35-4)30-28(33)21-7-9-25-26(11-21)38-17-37-25/h7-12,18-20,27H,5-6,13-17H2,1-4H3,(H,30,33)/t18-,19-,27+/m1/s1	523.622	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C)CC5CC5	KBKSWHGSXCIXAL-KFDHSVMUSA-N	C29H37N3O6		chebi:24995		lincs	LSM-13160;	;formula	C29H37N3O6
chebi:41029				2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID		CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=CC=C1)N)O	C16H24N2O4	308.37284	2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID	N-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]-L-leucine	InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1	VGGGPCQERPFHOB-RDBSUJKOSA-N		chebi:16670		pdbechem	BES;	;lincs	LSM-3323;	;formula	C16H24N2O4
chebi:62466				7,7',9,9'-tetra-cis-lycopene		7-cis,7'-cis,9-cis,9'-cis-psi,psi-carotene	7,9,7',9'-tetracis-lycopene	C40H56	7,7',9,9'-tetra-cis-lycopene	CC(C)=CCC\\C(C)=C\\C=C/C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)/C=C\\C=C(/C)CCC=C(C)C	InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,32-18-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-	(7Z,9Z,7'Z,9'Z)-xi,xi-carotene	prolycopene	OAIJSZIZWZSQBC-BYUNHUQQSA-N	tetra-cis-lycopene	536.87260				kegg	C15858;	;knapsack	C00000909;	;pmid	8617254	15503129;	;formula	C40H56;	;reaxys	2340627
chebi:110516				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]methanesulfonamide		DXACVWBRXAONJE-KOJWFEOWSA-N	C19H26N2O7S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)N4CCOCC4	InChI=1S/C19H26N2O7S/c1-29(24,25)20-12-2-3-16-14(8-12)15-9-13(27-17(11-22)19(15)28-16)10-18(23)21-4-6-26-7-5-21/h2-3,8,13,15,17,19-20,22H,4-7,9-11H2,1H3/t13-,15+,17+,19-/m0/s1	426.486		chebi:35358		lincs	LSM-21963;	;formula	C19H26N2O7S
chebi:70624				lippiolic acid		CMBZCUVUDFRKAG-HIHFUEEJSA-N	21beta-hydroxy-3,4-seco-lupa-4(23),20(29)-dien-3-oic acid	456.70030	InChI=1S/C30H48O3/c1-18(2)20-11-14-30(8)23(28(20,6)13-12-24(32)33)10-9-21-26-25(19(3)4)22(31)17-27(26,5)15-16-29(21,30)7/h20-23,25-26,31H,1,3,9-17H2,2,4-8H3,(H,32,33)/t20-,21+,22-,23+,25+,26-,27-,28-,29+,30+/m0/s1	C30H48O3	[H][C@]1(CC[C@]2(C)[C@]([H])(CC[C@]3([H])[C@@]4([H])[C@@H]([C@@H](O)C[C@]4(C)CC[C@@]23C)C(C)=C)[C@@]1(C)CCC(O)=O)C(C)=C				pmid	20942442;	;formula	C30H48O3
chebi:49549		chebi:32821	chebi:49548		4-chloro-L-threonine		CETUIFTXYGHITB-GBXIJSLDSA-N	4-CHLOROTHREONINE	C4H8ClNO3	4-chloro-L-threonine	N[C@@H]([C@H](O)CCl)C(O)=O	(2S,3S)-2-amino-4-chloro-3-hydroxybutanoic acid	153.56396	InChI=1S/C4H8ClNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1		chebi:83822	chebi:23129		beilstein	5476705;	;pdbechem	CTH;	;formula	153.56396	C4H8ClNO3
chebi:78989				(13R)-13-hydroxymyristic acid		InChI=1S/C14H28O3/c1-13(15)11-9-7-5-3-2-4-6-8-10-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1	(13R)-13-hydroxytetradecanoic acid	C[C@@H](O)CCCCCCCCCCCC(O)=O	KNFJWKJXKURGQU-CYBMUJFWSA-N	244.37030	C14H28O3		chebi:15904	chebi:78954		formula	C14H28O3
chebi:120241				1-[2-[(2S,5S,6R)-5-[[(3-chloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-(3,5-dimethyl-4-isoxazolyl)urea		465.931	InChI=1S/C21H28ClN5O5/c1-12-19(13(2)32-27-12)26-20(29)23-9-8-16-6-7-17(18(11-28)31-16)25-21(30)24-15-5-3-4-14(22)10-15/h3-5,10,16-18,28H,6-9,11H2,1-2H3,(H2,23,26,29)(H2,24,25,30)/t16-,17-,18-/m0/s1	LEANCKNBHBEQEG-BZSNNMDCSA-N	C21H28ClN5O5	CC1=C(C(=NO1)C)NC(=O)NCC[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC(=CC=C3)Cl				lincs	LSM-31684;	;formula	C21H28ClN5O5
chebi:45395				pyrithiamine pyrophosphate		419.28670	pyrithiamine diphosphate	1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-methylpyridinium	C14H21N4O7P2	ZHKSTKOYQKNDSJ-UHFFFAOYSA-O	Cc1ncc(C[n+]2cccc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(N)n1	InChI=1S/C14H20N4O7P2/c1-10-12(5-7-24-27(22,23)25-26(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H4-,15,16,17,19,20,21,22,23)/p+1				drugbank	DB04768;	;pdbechem	PYI;	;pmid	16728979	179991	18533652	16356850	16365036;	;formula	C14H21N4O7P2;	;reaxys	18817484
chebi:73158				sirtinol		UXJFDYIHRJGPFS-UHFFFAOYSA-N	2-{[(2-hydroxy-1-naphthyl)methylene]amino}-N-(1-phenylethyl)benzamide	394.46510	[H]C(=Nc1ccccc1C(=O)NC(C)c1ccccc1)c1c(O)ccc2ccccc12	C26H22N2O2	InChI=1S/C26H22N2O2/c1-18(19-9-3-2-4-10-19)28-26(30)22-13-7-8-14-24(22)27-17-23-21-12-6-5-11-20(21)15-16-25(23)29/h2-18,29H,1H3,(H,28,30)		chebi:33271	chebi:22702		patent	US2009137681	US2008200489;	;pmid	22751989	23511141	22980088	23474493	22669716	23562377	22155142	23422569	22495798	22322739	23416120	20595232;	;formula	C26H22N2O2;	;reaxys	15029840
chebi:99238				LSM-10617		CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@H]2C#N)S(=O)(=O)C3=CC=CC(=C3)F)CO	386.442	InChI=1S/C20H19FN2O3S/c1-2-4-14-7-9-15(10-8-14)20-18(12-22)23(19(20)13-24)27(25,26)17-6-3-5-16(21)11-17/h2-11,18-20,24H,13H2,1H3/t18-,19+,20+/m0/s1	C20H19FN2O3S	CRECGCTYSBAAAJ-XUVXKRRUSA-N				lincs	LSM-10617;	;formula	C20H19FN2O3S
chebi:86829				lignin cw compound-3014		COC=1C=C(C=CC1O)C2C3=CC(=C(C=C3CC4C2COC4O)OC)O	InChI=1S/C20H22O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19-23H,5,9H2,1-2H3	FOJKVJDOQASUCB-UHFFFAOYSA-N	358.141638424	C20H22O6				formula	C20H22O6
chebi:32695				argininate		InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1	C6H13N4O2	2-amino-5-(carbamimidamido)pentanoate	argininate	NC(CCCNC(N)=N)C([O-])=O	173.19318	arg(-)	2-amino-5-guanidinopentanoate	ODKSFYDXXFIFQN-UHFFFAOYSA-M	arginine anion		chebi:33558		gmelin	603497;	;formula	C6H13N4O2
chebi:125411				1-[3-(trifluoromethyl)phenyl]-2-propanamine		MLBHFBKZUPLWBD-UHFFFAOYSA-N	InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3	203.205	CC(CC1=CC(=CC=C1)C(F)(F)F)N	C10H12F3N				lincs	LSM-36897;	;formula	C10H12F3N
chebi:29133				dextrorphan		dextrorphanum	dextrorphan	d-3-hydroxy-N-methylmorphinan	C17H23NO	JAQUASYNZVUNQP-PVAVHDDUSA-N	dextrorphane	[H][C@]12CCCC[C@]11CCN(C)[C@H]2Cc2ccc(O)cc12	17-methyl-9alpha,13alpha,14alpha-morphinan-3-ol	257.37066	(+)-3-hydroxy-N-methylmorphinan	InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1				cas	125-73-5;	;beilstein	88093;	;lincs	LSM-36603;	;formula	C17H23NO
chebi:91990				9-amino-1,2,3,4-tetrahydroacridin-1-ol		214.264	C1CC(C2=C(C3=CC=CC=C3N=C2C1)N)O	HLVVITIHAZBPKB-UHFFFAOYSA-N	InChI=1S/C13H14N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15)	C13H14N2O				lincs	LSM-1959;	;formula	C13H14N2O
chebi:67518				gardneramine		C23H28N2O5	1,2-Didehydro-2-deoxo-17-deoxy-2,17-epoxygardneramineoxindole	RIMDDIPKIZTBHU-MTPHOHJNSA-N	[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\\C1=C/COC)=Nc1c(OC)cc(OC)c(OC)c41	InChI=1S/C23H28N2O5/c1-26-6-5-12-10-25-15-9-23-18(25)7-13(12)14(15)11-30-22(23)24-20-16(27-2)8-17(28-3)21(29-4)19(20)23/h5,8,13-15,18H,6-7,9-11H2,1-4H3/b12-5+/t13-,14-,15-,18-,23-/m0/s1	412.47880				cas	34274-91-4;	;pmid	21425787;	;formula	C23H28N2O5
chebi:37648				luteolinidin chloride		C15H11ClO5	2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium chloride	2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium chloride	MMAGHFOHXGFQRZ-UHFFFAOYSA-N	[Cl-].Oc1cc(O)c2ccc([o+]c2c1)-c1ccc(O)c(O)c1	306.69754	InChI=1S/C15H10O5.ClH/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8;/h1-7H,(H3-,16,17,18,19);1H				cas	1154-78-5;	;formula	C15H11ClO5;	;agr	IND44106167;	;beilstein	3922944;	;reaxys	3922944;	;pmid	19924259
chebi:122362				N-[(2R,3R,6S)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-fluorobenzamide		RNBICINZPSPKFD-QGTPRVQTSA-N	C20H30FN3O4	CN(C)CCCNC(=O)C[C@@H]1CC[C@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2F	395.469	InChI=1S/C20H30FN3O4/c1-24(2)11-5-10-22-19(26)12-14-8-9-17(18(13-25)28-14)23-20(27)15-6-3-4-7-16(15)21/h3-4,6-7,14,17-18,25H,5,8-13H2,1-2H3,(H,22,26)(H,23,27)/t14-,17+,18-/m0/s1				lincs	LSM-33805;	;formula	C20H30FN3O4
chebi:105366				1-[2-(2-chlorophenoxy)ethyl]benzimidazole		ZVOXLAMBONAQPC-UHFFFAOYSA-N	C15H13ClN2O	272.730	C1=CC=C2C(=C1)N=CN2CCOC3=CC=CC=C3Cl	InChI=1S/C15H13ClN2O/c16-12-5-1-4-8-15(12)19-10-9-18-11-17-13-6-2-3-7-14(13)18/h1-8,11H,9-10H2				lincs	LSM-16729;	;formula	C15H13ClN2O
chebi:101470				(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		InChI=1S/C23H35F3N4O6S/c1-14(2)27-22(32)30-10-15(3)20(35-6)11-29(5)21(31)18-9-17(7-8-19(18)36-12-16(30)4)28-37(33,34)13-23(24,25)26/h7-9,14-16,20,28H,10-13H2,1-6H3,(H,27,32)/t15-,16-,20+/m0/s1	552.609	C23H35F3N4O6S	XOJAHRJNCMVABE-TWOQFEAHSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C		chebi:24995		lincs	LSM-12833;	;formula	C23H35F3N4O6S
chebi:99924				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-phenylmethanesulfonamide		C24H33N3O5S	475.603	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H33N3O5S/c1-17-13-25-18(2)15-32-22-11-10-20(12-21(22)24(28)27(3)14-23(17)31-4)26-33(29,30)16-19-8-6-5-7-9-19/h5-12,17-18,23,25-26H,13-16H2,1-4H3/t17-,18-,23+/m1/s1	ITUDOLAPOXZKHG-PNCHPQGNSA-N		chebi:24995		lincs	LSM-11303;	;formula	C24H33N3O5S
chebi:97014				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C22H33N5O5S/c1-17-13-26(18(2)15-28)22(29)10-7-11-27-19(12-23-24-27)16-32-21(17)14-25(3)33(30,31)20-8-5-4-6-9-20/h4-6,8-9,12,17-18,21,28H,7,10-11,13-16H2,1-3H3/t17-,18-,21-/m0/s1	YDFSFENEUSKTIZ-WFXMLNOXSA-N	C22H33N5O5S	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO	479.595		chebi:24995		lincs	LSM-8393;	;formula	C22H33N5O5S
chebi:101942				LSM-13303		C1CCC(=CC1)C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4CC5CC5)CN3C2=O)CO)C(=O)NCCC6=CC=NC=C6	FIQPJBHILIXVDO-ALLMYJPZSA-N	InChI=1S/C29H36N4O3/c34-18-23-25-17-33-24(9-8-22(29(33)36)21-4-2-1-3-5-21)27(32(25)16-20-6-7-20)26(23)28(35)31-15-12-19-10-13-30-14-11-19/h4,8-11,13-14,20,23,25-27,34H,1-3,5-7,12,15-18H2,(H,31,35)/t23-,25-,26+,27+/m0/s1	488.622	C29H36N4O3		chebi:46770		lincs	LSM-13303;	;formula	C29H36N4O3
chebi:50552				naphthalenetrisulfonate		naphthalenetrisulfonates		chebi:25478		
chebi:121559				N-[3-(3,5-dimethyl-1-piperidinyl)propyl]-2-[(1-methyl-2-oxo-4-quinolinyl)oxy]acetamide		385.501	SSOWUTBUSRREHD-UHFFFAOYSA-N	C22H31N3O3	InChI=1S/C22H31N3O3/c1-16-11-17(2)14-25(13-16)10-6-9-23-21(26)15-28-20-12-22(27)24(3)19-8-5-4-7-18(19)20/h4-5,7-8,12,16-17H,6,9-11,13-15H2,1-3H3,(H,23,26)	CC1CC(CN(C1)CCCNC(=O)COC2=CC(=O)N(C3=CC=CC=C32)C)C				lincs	LSM-33002;	;formula	C22H31N3O3
chebi:108997				N-[4-[(cyclohexylamino)-oxomethyl]phenyl]-3-pyridinecarboxamide		C1CCC(CC1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CN=CC=C3	InChI=1S/C19H21N3O2/c23-18(21-16-6-2-1-3-7-16)14-8-10-17(11-9-14)22-19(24)15-5-4-12-20-13-15/h4-5,8-13,16H,1-3,6-7H2,(H,21,23)(H,22,24)	QOTLGSCXPSDHHK-UHFFFAOYSA-N	C19H21N3O2	323.390				lincs	LSM-20395;	;formula	C19H21N3O2
chebi:79803				2alpha-Methylpregn-4-ene-3,11,20-trione		C[C@@H]1C[C@]2(C)[C@@H]3[C@@H](CCC2=CC1=O)[C@@H]1CC[C@H](C(C)=O)[C@@]1(C)CC3=O	2alpha-Methyl-11-oxoprogesterone	342.47180	INESPPDNHLGBPH-PWJGREASSA-N	C22H30O3	InChI=1S/C22H30O3/c1-12-10-21(3)14(9-18(12)24)5-6-15-17-8-7-16(13(2)23)22(17,4)11-19(25)20(15)21/h9,12,15-17,20H,5-8,10-11H2,1-4H3/t12-,15+,16-,17+,20-,21+,22-/m1/s1				kegg	C15301;	;formula	C22H30O3
chebi:130183				(4S,7S)-4-methyl-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		InChI=1S/C14H24N4O2/c1-10(2)6-12-8-20-9-13-7-18(17-16-13)5-4-11(3)14(19)15-12/h7,10-12H,4-6,8-9H2,1-3H3,(H,15,19)/t11-,12-/m0/s1	C14H24N4O2	C[C@H]1CCN2C=C(COC[C@@H](NC1=O)CC(C)C)N=N2	280.367	OTQITBZNUIGQCO-RYUDHWBXSA-N		chebi:24995		lincs	LSM-41732;	;formula	C14H24N4O2
chebi:115514				N-[[4-(diethylamino)-6-oxo-1-cyclohexa-2,4-dienylidene]methylamino]carbamic acid methyl ester		C13H19N3O3	CCN(CC)C1=CC(=O)C(=CNNC(=O)OC)C=C1	265.309	InChI=1S/C13H19N3O3/c1-4-16(5-2)11-7-6-10(12(17)8-11)9-14-15-13(18)19-3/h6-9,14H,4-5H2,1-3H3,(H,15,18)	IJCSJXHKDZETHW-UHFFFAOYSA-N				lincs	LSM-26971;	;formula	C13H19N3O3
chebi:80753				k-Strophanthin-beta		FHIREUBIEIPPMC-SADZTDHOSA-N	710.80560	InChI=1S/C36H54O14/c1-18-31(50-32-30(42)29(41)28(40)25(15-37)49-32)24(45-3)13-27(47-18)48-20-4-9-34(17-38)22-5-8-33(2)21(19-12-26(39)46-16-19)7-11-36(33,44)23(22)6-10-35(34,43)14-20/h12,17-18,20-25,27-32,37,40-44H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31-,32+,33-,34+,35+,36+/m1/s1	CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C36H54O14		chebi:38092	chebi:131565		cas	560-53-2;	;kegg	C16820;	;formula	C36H54O14
chebi:61555				dUTP(4-)		dUTP	C9H11N2O14P3	2'-deoxyuridine-5'-triphosphate	AHCYMLUZIRLXAA-SHYZEUOFSA-J	deoxy-UTP(4-)	deoxyuridine-triphosphate(4-)	2'-deoxyuridine-5'-triphosphate(4-)	2'-deoxyuridine-5'-triphosphate tetraanion	464.10990	InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1	O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O	2'-deoxy-5'-O-({[(phosphonatooxy)phosphinato]oxy}phosphinato)uridine	dUTP tetraanion				metacyc	DUTP;	;formula	C9H11N2O14P3
chebi:128764				(3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		RYACMGXBLHGDBX-PNRFPLAFSA-N	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)F)C(=O)NCCOC	C29H34FN3O4S	539.664	InChI=1S/C29H34FN3O4S/c1-29(2,3)38(36)33-18-22-17-24(28(35)31-12-14-37-4)32-27(26(22)25(33)11-13-34)21-9-5-7-19(15-21)20-8-6-10-23(30)16-20/h5-10,15-17,25,34H,11-14,18H2,1-4H3,(H,31,35)/t25-,38?/m1/s1				lincs	LSM-40317;	;formula	C29H34FN3O4S
chebi:97342				N-[(2S,3S)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		InChI=1S/C24H32N2O7S/c1-17(13-26(18(2)15-27)34(29,30)20-8-6-5-7-9-20)23(31-4)14-25(3)24(28)19-10-11-21-22(12-19)33-16-32-21/h5-12,17-18,23,27H,13-16H2,1-4H3/t17-,18-,23+/m0/s1	C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC	ADONDIFMYIEKMI-IUKKYPGJSA-N	492.587	C24H32N2O7S		chebi:35358		lincs	LSM-8721;	;formula	C24H32N2O7S
chebi:83587				(R)-eberconazole		MPTJIDOGFUQSQH-GOSISDBHSA-N	C18H14Cl2N2	InChI=1S/C18H14Cl2N2/c19-14-9-13-6-5-12-3-1-2-4-15(12)18(17(13)16(20)10-14)22-8-7-21-11-22/h1-4,7-11,18H,5-6H2/t18-/m1/s1	1-[(5R)-2,4-dichloro-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl]-1H-imidazole	Clc1cc(Cl)c2[C@@H](c3ccccc3CCc2c1)n1ccnc1	329.22300		chebi:83584		formula	C18H14Cl2N2
chebi:78324				baicalein(1-)		C15H9O5	InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H/p-1	269.22950	Oc1c([O-])cc2oc(cc(=O)c2c1O)-c1ccccc1	5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-olate	FXNFHKRTJBSTCS-UHFFFAOYSA-M	baicalein				pmid	15853750	22891631	23098745	10724177;	;formula	C15H9O5
chebi:2631		chebi:65403		amentoflavone		C30H18O10	YUSWMAULDXZHPY-UHFFFAOYSA-N	8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one	538.45790	Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3O)-c3cc(=O)c4c(O)cc(O)cc4o3)c2o1	8-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	3',8''-Biapigenin	InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H	Didemethyl-ginkgetin				wikipedia	Amentoflavone;	;kegg	C10018;	;hmdb	HMDB30832;	;formula	C30H18O10	538.45790;	;lipid_maps_instance	LMPK12040009;	;cas	1617-53-4;	;reaxys	380244;	;knapsack	C00001015;	;pmid	18298378	11256492	15130600	16084098	12372862
chebi:59830				polysiloxane macromolecule		C2H6OSi	polysiloxane	polysiloxanes				formula	C2H6OSi
chebi:75391				hydroxy-2-naphthalenyl-methyl phosphonic acid trisacetoxymethylester		454.36440	3-[(acetyloxy)methoxy]-4-(naphthalen-2-yl)-3-oxido-8-oxo-2,5,7-trioxa-3lambda(5)-phosphanon-1-yl acetate	CC(=O)OCOC(c1ccc2ccccc2c1)P(=O)(OCOC(C)=O)OCOC(C)=O	C20H23O10P	HNMPA-(AM)3	UQODAZKXEREJLZ-UHFFFAOYSA-N	InChI=1S/C20H23O10P/c1-14(21)25-11-28-20(19-9-8-17-6-4-5-7-18(17)10-19)31(24,29-12-26-15(2)22)30-13-27-16(3)23/h4-10,20H,11-13H2,1-3H3		chebi:47622		lincs	LSM-6443;	;reaxys	11322049;	;formula	C20H23O10P;	;pmid	2550060
chebi:67261				(Z)-2,3-dehydroadipyl-CoA(5-)		C27H37N7O19P3S	2,3-didehydroadipyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C/CCC([O-])=O	888.60400	2,3-dehydroadipoyl-coenzyme A(5-)	ZFXICKRXPZTFPB-FZHFFJAKSA-I	InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b6-4-/t15-,20-,21-,22+,26-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2Z)-(5-carboxylatopent-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}				pmid	20660314;	;formula	C27H37N7O19P3S;	;metacyc	CPD0-2365
chebi:83874				N-stearoyl-(3-O-sulfo-D-galactosyl)sphingosine(1-)		N-(octadecanoyl)-(3O-sulfo-D-galactosyl)-sphing-4-enine	GQQZXRPXBDJABR-DKPAJCBTSA-M	InChI=1S/C42H81NO11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-52-42-40(48)41(54-55(49,50)51)39(47)37(33-44)53-42/h29,31,35-37,39-42,44-45,47-48H,3-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/p-1/b31-29+/t35-,36+,37+,39-,40+,41-,42?/m0/s1	C18 galactosylceramide sulfate	(3O-sulfo-D-galactosyl)-N-octadecanoylsphing-4-enine(1-)	807.15000	C18 sulfatide	C42H80NO11S	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 3-O-sulfonato-D-galactopyranoside		chebi:83875		formula	C42H80NO11S
chebi:118899				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]urea		C18H28N6O5	CAIOSQFPDHZSIB-ARFHVFGLSA-N	InChI=1S/C18H28N6O5/c1-11-17(12(2)29-22-11)20-18(26)19-15-5-4-14(28-16(15)9-25)6-7-24-8-13(10-27-3)21-23-24/h8,14-16,25H,4-7,9-10H2,1-3H3,(H2,19,20,26)/t14-,15+,16+/m0/s1	408.453	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCN3C=C(N=N3)COC				lincs	LSM-30348;	;formula	C18H28N6O5
chebi:44712				(S)-oxalosuccinic acid		InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-/m0/s1	C6H6O7	OC(=O)C[C@H](C(O)=O)C(=O)C(O)=O	(2S)-1-oxopropane-1,2,3-tricarboxylic acid	2-OXALOSUCCINIC ACID	UFSCUAXLTRFIDC-REOHCLBHSA-N	190.10764		chebi:7815		drugbank	DB02190;	;pdbechem	OXS;	;formula	C6H6O7
chebi:131174				4-[4-[[2-(4-chlorophenyl)-5,5-dimethyl-1-cyclohexenyl]methyl]-1-piperazinyl]-N-[4-[[4-(4-morpholinyl)-1-(phenylthio)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide		InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)	C47H55ClF3N5O6S3	JLYAXFNOILIKPP-UHFFFAOYSA-N	CC1(CCC(=C(C1)CN2CCN(CC2)C3=CC=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)NC(CCN5CCOCC5)CSC6=CC=CC=C6)S(=O)(=O)C(F)(F)F)C7=CC=C(C=C7)Cl)C	974.618				lincs	LSM-42776;	;formula	C47H55ClF3N5O6S3
chebi:5188				Fulvoplumierin		Fulvoplumierin	244.243	COC(=O)c1coc(=O)c2C(=C\\C=C\\C)\\C=Cc12	C14H12O4	RFUJEBHESHKXKW-PRKJJMSOSA-N	InChI=1S/C14H12O4/c1-3-4-5-9-6-7-10-11(13(15)17-2)8-18-14(16)12(9)10/h3-8H,1-2H3/b4-3+,9-5+				cas	20867-01-0;	;kegg	C09778;	;knapsack	C00003080;	;formula	C14H12O4
chebi:32728				tryptophanium		tryptophan cation	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1	C11H13N2O2	[NH3+]C(Cc1c[nH]c2ccccc12)C(O)=O	QIVBCDIJIAJPQS-UHFFFAOYSA-O	1-carboxy-2-(1H-indol-3-yl)ethanaminium	205.23320	tryptophanium	Htrp(+)				formula	C11H13N2O2
chebi:77935				cyanidin 3-O-beta-D-galactoside(1-)		C21H19O11	cyanidin 3-O-beta-D-galactoside	InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p-1/t16-,17+,18+,19-,21-/m1/s1	2-(3,4-dihydroxyphenyl)-3-(beta-D-galactopyranosyloxy)chromenium-5,7-diolate	447.36950	RKWHWFONKJEUEF-WVXKDWSHSA-M	OC[C@H]1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O				formula	C21H19O11
chebi:127418				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27-,33-/m1/s1	OANCONKVZGQSHB-BXWHCVCYSA-N	C35H46N4O5	602.765	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4		chebi:24995		lincs	LSM-38976;	;formula	C35H46N4O5
chebi:60989				Tyr-Tyr		344.362	InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)/t15-,16-/m0/s1	N-L-tyrosyl-L-tyrosine	di-L-tyrosine	JAQGKXUEKGKTKX-HOTGVXAUSA-N	L-tyrosyl-L-tyrosine	L-Tyr-L-Tyr	Tyrosyltyrosine	C18H20N2O5	C=1C(=CC=C(C1)O)C[C@@H](C(=O)N[C@H](C(O)=O)CC=2C=CC(=CC2)O)N	Tyr-Tyr	YY	H-Tyr-Tyr-OH	H-L-Tyr-L-Tyr-OH	Peptide tyrosine-tyrosine		chebi:60987		cas	1050-28-8;	;reaxys	2676699;	;formula	C18H20N2O5
chebi:103418				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		YZTWEKNKNNRJIX-XZSHTLEFSA-N	603.815	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H](CCCCO1)C)[C@H](C)CO)C	InChI=1S/C32H49N3O6S/c1-7-17-34(6)21-31-24(3)20-35(25(4)22-36)32(37)29-19-27(33-42(38,39)28-14-11-23(2)12-15-28)13-16-30(29)41-26(5)10-8-9-18-40-31/h11-16,19,24-26,31,33,36H,7-10,17-18,20-22H2,1-6H3/t24-,25+,26-,31-/m0/s1	C32H49N3O6S		chebi:24995		lincs	LSM-14762;	;formula	C32H49N3O6S
chebi:63184				11-oxo-beta-amyrin		C30H48O2	[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C	3beta-hydroxyolean-12-en-11-one	11-oxo-beta-amyrin	440.70090	InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22-24,32H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29+,30+/m0/s1	UKAIYBGRLWQHDQ-KWRVYEIKSA-N		chebi:36130		pmid	18779566;	;formula	C30H48O2
chebi:41132		chebi:30171	chebi:41127		tetrahydroxoborate(1-)		tetrahydroxoborate	[H]O[B-](O[H])(O[H])O[H]	78.84036	[B(OH)4](-)	KCFLOKKYWBPKFN-UHFFFAOYSA-N	BORATE ION	InChI=1S/BH4O4/c2-1(3,4)5/h2-5H/q-1	B(OH)4(-)	tetrahydroxidoborate(1-)	BH4O4	tetrahydroxyboranuide				pdbechem	BO4;	;gmelin	1966;	;formula	78.84036	BH4O4
chebi:61667				D-hexopyranose 6-phosphate		C6H13O9P	NBSCHQHZLSJFNQ-KNZZERQRSA-N	InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3?,4?,5?,6?/m1/s1	260.13580	OC1O[C@H](COP(O)(O)=O)C(O)C(O)C1O				formula	C6H13O9P
chebi:126198				1-[[(2R,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		484.589	C26H36N4O5	InChI=1S/C26H36N4O5/c1-17-14-30(18(2)16-31)25(32)22-13-20(28(3)4)9-12-23(22)35-24(17)15-29(5)26(33)27-19-7-10-21(34-6)11-8-19/h7-13,17-18,24,31H,14-16H2,1-6H3,(H,27,33)/t17-,18-,24-/m0/s1	WPUIFJYVSOAUNQ-XFAGBWLFSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO				lincs	LSM-37765;	;formula	C26H36N4O5
chebi:35600				isothiazole		1,2-thiazole	C3H3NS	InChI=1S/C3H3NS/c1-2-4-5-3-1/h1-3H	isothiazole	ZLTPDFXIESTBQG-UHFFFAOYSA-N	85.12866	c1cnsc1				beilstein	103774;	;cas	288-16-4;	;gmelin	636385;	;formula	C3H3NS
chebi:111082				N-[[(3R,9R,10R)-16-[[4-(dimethylamino)-1-oxobutyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		C35H52N4O6	SDZYTDXKXKHZJE-XLXCLFHOSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	InChI=1S/C35H52N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-33(41)16-12-19-37(4)5)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)34(42)28-14-8-7-9-15-28/h7-9,14-15,17-18,21,25-27,32,40H,10-13,16,19-20,22-24H2,1-6H3,(H,36,41)/t25-,26-,27-,32+/m1/s1	624.812		chebi:24995		lincs	LSM-22525;	;formula	C35H52N4O6
chebi:66422				myriaporone 3		C19H32O7	VJPJOSSWTOMULO-UGGJLBIYSA-N	InChI=1S/C19H32O7/c1-5-7-11(3)17-18(4,26-17)16(23)12(9-20)15(22)13-10-25-19(24,6-2)8-14(13)21/h5,7,11-14,16-17,20-21,23-24H,6,8-10H2,1-4H3/b7-5-/t11-,12-,13+,14-,16-,17+,18+,19?/m0/s1	372.45320	[H][C@]1(COC(O)(CC)C[C@@H]1O)C(=O)[C@H](CO)[C@H](O)[C@@]1(C)O[C@]1([H])[C@@H](C)\\C=C/C		chebi:15734	chebi:35681	chebi:32955	chebi:55380	chebi:38131		reaxys	9732280;	;formula	C19H32O7;	;pmid	16880957	23303710	17284072
chebi:90170				2-hydro-beta-NADP		InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-3,7-8,10-11,13-16,20-21,29-31H,4-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5CC(=CC=C5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)O)(=O)O)[C@H]([C@H]3OP(=O)(O)O)O	SNZSFAQYVLPEBZ-NNYOXOHSSA-N	745.422	C21H30N7O17P3	2'-O-phosphonoadenosine 5'-{3-[1-(3-carbamoyl-1,2-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}		chebi:25523	chebi:13392		pmid	25531177;	;formula	C21H30N7O17P3
chebi:110325				N-[(1S,3S,4aS,9aR)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		468.518	InChI=1S/C26H29FN2O5/c27-17-3-1-2-16(8-17)13-28-24(31)12-19-11-21-20-10-18(29-25(32)9-15-4-5-15)6-7-22(20)34-26(21)23(14-30)33-19/h1-3,6-8,10,15,19,21,23,26,30H,4-5,9,11-14H2,(H,28,31)(H,29,32)/t19-,21-,23-,26+/m0/s1	XOEUNFVLCGVFNC-MDJJAXGLSA-N	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC(=CC=C5)F	C26H29FN2O5				lincs	LSM-21774;	;formula	C26H29FN2O5
chebi:123760				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		595.793	XEPWKRSQLBTXFU-KYALDGGBSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)S(=O)(=O)C	C30H49N3O7S	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23-,28-/m0/s1		chebi:24995		lincs	LSM-35202;	;formula	C30H49N3O7S
chebi:52141				squaric acid		Quadratic acid	114.05630	3,4-dihydroxy-3-cyclobutene-1,2-dione	1,2-Diketo-3,4-dihydroxycyclobutene	1,2-dioxo-3,4-dihydroxycyclobutene	Oc1c(O)c(=O)c1=O	Quadratsaeure	C4H2O4	1,2-dioxo-3,4-dihydroxycyclobut-3-ene	InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H	3,4-dihydroxycyclobut-3-ene-1,2-dione	PWEBUXCTKOWPCW-UHFFFAOYSA-N		chebi:36132		cas	2892-51-5;	;wikipedia	Squaric_acid;	;beilstein	774275;	;reaxys	774275;	;formula	C4H2O4
chebi:108870				N-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		466.574	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO	InChI=1S/C26H34N4O4/c1-17-13-30(18(2)16-31)26(33)21-5-4-6-22(28-25(32)20-9-11-27-12-10-20)24(21)34-23(17)15-29(3)14-19-7-8-19/h4-6,9-12,17-19,23,31H,7-8,13-16H2,1-3H3,(H,28,32)/t17-,18-,23-/m1/s1	BMWRPMHXUFNAQO-PMAPCBKXSA-N	C26H34N4O4		chebi:25529		lincs	LSM-20269;	;formula	C26H34N4O4
chebi:117301				2-[(1S,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C21H22FNO7S	COC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F	451.467	KRPAMDJISYPLOJ-HIUUTZCYSA-N	InChI=1S/C21H22FNO7S/c1-28-20(25)10-14-9-17-16-8-13(4-7-18(16)30-21(17)19(11-24)29-14)23-31(26,27)15-5-2-12(22)3-6-15/h2-8,14,17,19,21,23-24H,9-11H2,1H3/t14-,17-,19-,21+/m0/s1		chebi:35358		lincs	LSM-28750;	;formula	C21H22FNO7S
chebi:32657				D-asparaginium		133.12594	NC(=O)C[C@@H]([NH3+])C(O)=O	D-asparagine cation	D-asparaginium	InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/t2-/m1/s1	C4H9N2O3	(1R)-3-amino-1-carboxy-3-oxopropan-1-aminium	DCXYFEDJOCDNAF-UWTATZPHSA-O		chebi:32661		formula	C4H9N2O3
chebi:51574				2-bromopyridine		o-bromopyridine	2-bromopyridine	Brc1ccccn1	2-Pyridyl bromide	InChI=1S/C5H4BrN/c6-5-3-1-2-4-7-5/h1-4H	C5H4BrN	IMRWILPUOVGIMU-UHFFFAOYSA-N	157.99600	alpha-bromopyridine		chebi:51573		beilstein	105789;	;cas	109-04-6;	;formula	C5H4BrN
chebi:1670				3-ureidoisobutyric acid		CC(CNC(N)=O)C(O)=O	146.14458	3-((aminocarbonyl)amino)-2-methylpropanoic acid	beta-ureidoisobutyric acid	InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)	C5H10N2O3	PHENTZNALBMCQD-UHFFFAOYSA-N	3-carbamoylamino-2-methylpropanoic acid	beta-UBA	3-Ureidoisobutyrate		chebi:49052		cas	2905-86-4;	;kegg	C05100;	;hmdb	HMDB02031;	;formula	C5H10N2O3;	;beilstein	1768736;	;reaxys	1768736;	;pmid	11675655;	;metacyc	3-UREIDO-ISOBUTYRATE
chebi:92480				6-(3-chlorophenyl)-N-[(4-methyl-2-thiophenyl)methyl]-4-quinazolinamine		InChI=1S/C20H16ClN3S/c1-13-7-17(25-11-13)10-22-20-18-9-15(5-6-19(18)23-12-24-20)14-3-2-4-16(21)8-14/h2-9,11-12H,10H2,1H3,(H,22,23,24)	CC1=CSC(=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC(=CC=C4)Cl	MRGPYRGJWBZMDE-UHFFFAOYSA-N	365.881	C20H16ClN3S				lincs	LSM-2599;	;formula	C20H16ClN3S
chebi:130670				N-ethyl-N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]cyclopropanecarboxamide		CCN(C[C@@H]1[C@H]([C@@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)C3CC3	InChI=1S/C18H26N2O4S/c1-3-19(18(22)14-9-10-14)11-15-17(13-7-5-4-6-8-13)16(12-21)20(15)25(2,23)24/h4-8,14-17,21H,3,9-12H2,1-2H3/t15-,16+,17-/m1/s1	JTJCLUDDQHVAKH-IXDOHACOSA-N	366.477	C18H26N2O4S				lincs	LSM-42219;	;formula	C18H26N2O4S
chebi:120491				N-[(4-fluorophenyl)methyl]-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-4-morpholinecarboxamide		C23H24FN3O3	CC1=CC=CC2=C1NC(=O)C(=C2)CN(CC3=CC=C(C=C3)F)C(=O)N4CCOCC4	InChI=1S/C23H24FN3O3/c1-16-3-2-4-18-13-19(22(28)25-21(16)18)15-27(14-17-5-7-20(24)8-6-17)23(29)26-9-11-30-12-10-26/h2-8,13H,9-12,14-15H2,1H3,(H,25,28)	409.454	HXWGMTOGGNPJHB-UHFFFAOYSA-N				lincs	LSM-31934;	;formula	C23H24FN3O3
chebi:91886				2-[[2-[[2-[[1-azepanyl(oxo)methyl]amino]-4-methyl-1-oxopentyl]amino]-3-(1-methyl-3-indolyl)-1-oxopropyl]amino]-3-(2-pyridinyl)propanoic acid		InChI=1S/C33H44N6O5/c1-22(2)18-26(37-33(44)39-16-10-4-5-11-17-39)30(40)35-27(19-23-21-38(3)29-14-7-6-13-25(23)29)31(41)36-28(32(42)43)20-24-12-8-9-15-34-24/h6-9,12-15,21-22,26-28H,4-5,10-11,16-20H2,1-3H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)	LIOKMIQQPDDTNO-UHFFFAOYSA-N	CC(C)CC(C(=O)NC(CC1=CN(C2=CC=CC=C21)C)C(=O)NC(CC3=CC=CC=N3)C(=O)O)NC(=O)N4CCCCCC4	604.741	C33H44N6O5		chebi:16670		lincs	LSM-1822;	;formula	C33H44N6O5
chebi:127204				N-[[(3S,9R,10S)-16-benzamido-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26-,32-/m0/s1	C35H44N4O6	LFSFSXVVLAKPPY-GMKFGHRTSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	616.748		chebi:24995		lincs	LSM-38764;	;formula	C35H44N4O6
chebi:69323				rel-(7R,8R,7'R,8'R)-3,4,3',4'-dimethylene-dioxy-5,5'-dimethoxy-7,7'-epoxylignan		ISBKEYQPAWAMRF-IIBDXVJDSA-N	COc1cc(cc2OCOc12)[C@@H]1O[C@H]([C@H](C)[C@H]1C)c1cc(OC)c2OCOc2c1	C22H24O7	rel-4-methoxy-6-[(2R,3R,4R,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxol	InChI=1S/C22H24O7/c1-11-12(2)20(14-6-16(24-4)22-18(8-14)26-10-28-22)29-19(11)13-5-15(23-3)21-17(7-13)25-9-27-21/h5-8,11-12,19-20H,9-10H2,1-4H3/t11-,12-,19-,20-/m1/s1	400.42180				pmid	21846089;	;formula	C22H24O7
chebi:110040				N-[[(2S,3R)-8-(3-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyrazinecarboxamide		500.550	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO	FWSGSYZJGWMBSU-NXMSCROESA-N	C27H28N6O4	InChI=1S/C27H28N6O4/c1-17-14-33(18(2)16-34)26(35)22-10-21(20-6-4-5-19(9-20)11-28)12-31-25(22)37-24(17)15-32(3)27(36)23-13-29-7-8-30-23/h4-10,12-13,17-18,24,34H,14-16H2,1-3H3/t17-,18+,24-/m1/s1				lincs	LSM-21467;	;formula	C27H28N6O4
chebi:99089				N-[(5R,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		MDBZRSBKDCCZHT-JKSBSHDWSA-N	InChI=1S/C24H37N3O5/c1-16-11-27(12-18-6-7-18)17(2)14-32-21-10-19(25-23(28)15-30-4)8-9-20(21)24(29)26(3)13-22(16)31-5/h8-10,16-18,22H,6-7,11-15H2,1-5H3,(H,25,28)/t16-,17+,22-/m0/s1	C24H37N3O5	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3CC3	447.569		chebi:24995		lincs	LSM-10468;	;formula	C24H37N3O5
chebi:88780				DG(14:1(9Z)/16:1(9Z)/0:0)		Diacylglycerol(30:2)	DG(14:1/16:1)	Diacylglycerol	(2S)-1-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (9Z)-hexadec-9-enoate	DG(14:1n5/16:1n7)	Diglyceride	InChI=1S/C33H60O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(36)38-31(29-34)30-37-32(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h10,12-13,15,31,34H,3-9,11,14,16-30H2,1-2H3/b12-10-,15-13-/t31-/m0/s1	DAG(30:2)	DG(30:2)	Diacylglycerol(14:1w5/16:1w7)	DAG(14:1/16:1)	C33H60O5	DAG(14:1w5/16:1w7)	Diacylglycerol(14:1/16:1)	536.828	MMXVUIXFSQFCJO-VMNLQMMRSA-N	Diacylglycerol(14:1n5/16:1n7)	DAG(14:1n5/16:1n7)	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])O	DG(14:1w5/16:1w7)	1-Myristoleoyl-2-palmitoleoyl-sn-glycerol		chebi:18035		hmdb	HMDB07041;	;pmid	20671299;	;formula	C33H60O5
chebi:79649				2,5-Dimethoxystilbene		COc1ccc(OC)c(\\C=C\\c2ccccc2)c1	240.29700	C16H16O2	KUPZMZKMMSWRSG-CMDGGOBGSA-N	InChI=1S/C16H16O2/c1-17-15-10-11-16(18-2)14(12-15)9-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b9-8+	1,4-Dimethoxy-2-(2-phenylethenyl)benzene				kegg	C15131;	;formula	C16H16O2
chebi:18534				campest-4-en-3-one		InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19-,20-,23+,24-,25+,26+,27+,28-/m1/s1	QQIOPZFVTIHASB-IMUDCKKOSA-N	C28H46O	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C	(24R)-Ergost-4-en-3-one	398.66424	campest-4-en-3-one	(24R)-ergost-4-en-3-one		chebi:47788		kegg	C15785;	;knapsack	C00007514;	;formula	C28H46O;	;lipid_maps_instance	LMST01030122
chebi:79118				icos#15		459.53200	C25H33NO7	InChI=1S/C25H33NO7/c1-17-22(33-24(30)19-16-26-20-12-9-8-11-18(19)20)15-21(27)25(32-17)31-14-10-6-4-2-3-5-7-13-23(28)29/h7-9,11-13,16-17,21-22,25-27H,2-6,10,14-15H2,1H3,(H,28,29)/b13-7+/t17-,21+,22+,25+/m0/s1	C[C@@H]1O[C@@H](OCCCCCCC\\C=C\\C(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12	10-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-decenoic acid	SCZSSSOEHFCMKR-ONIXZVGUSA-N	(2E)-10-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}dec-2-enoic acid		chebi:79020	chebi:79024		cas	1355683-13-4;	;smid	icos%2315%0D;	;reaxys	22233472;	;formula	C25H33NO7;	;pmid	22239548
chebi:192				(3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin		CC1OC1(C)C(=O)O[C@@H]1[C@H](OC(C)=O)c2c(OC1(C)C)ccc1ccc(=O)oc21	C21H22O8	InChI=1S/C21H22O8/c1-10-21(5,28-10)19(24)27-18-17(25-11(2)22)15-13(29-20(18,3)4)8-6-12-7-9-14(23)26-16(12)15/h6-10,17-18H,1-5H3/t10?,17-,18-,21?/m1/s1	(3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin	JATBXVRRSYYPIL-SKGLXBPESA-N	402.395				cas	11350-35-9;	;kegg	C09262;	;knapsack	C00002470;	;formula	C21H22O8
chebi:53384				poly(glycine) macromolecule		poly[imino(1-oxoethylene)]	57.05130	Polyglycine	poly(glycine)	(C2H3NO)n				beilstein	9039732	9116052;	;cas	25718-94-9;	;formula	(C2H3NO)n
chebi:7470				Naphazoline		DJDFFEBSKJCGHC-UHFFFAOYSA-N	C14H14N2.HCl	Cl.C(C1=NCCN1)c1cccc2ccccc12	Naphazoline hydrochloride	InChI=1S/C14H14N2.ClH/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14;/h1-7H,8-10H2,(H,15,16);1H				cas	550-99-2;	;kegg	D00743	C07898;	;formula	C14H14N2.HCl
chebi:98098				2-[(1S,3S,4aR,9aS)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide		GAKFIKLLFOVZGV-DZVUWMEYSA-N	C1CCC(CC1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	497.560	InChI=1S/C27H32FN3O5/c28-21-8-4-5-9-22(21)31-27(34)30-17-10-11-23-19(12-17)20-13-18(35-24(15-32)26(20)36-23)14-25(33)29-16-6-2-1-3-7-16/h4-5,8-12,16,18,20,24,26,32H,1-3,6-7,13-15H2,(H,29,33)(H2,30,31,34)/t18-,20+,24-,26-/m0/s1	C27H32FN3O5				lincs	LSM-9477;	;formula	C27H32FN3O5
chebi:106780				N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		561.735	DKJIIKWCTXJSNY-AMZZYFJHSA-N	C29H43N3O6S	InChI=1S/C29H43N3O6S/c1-21-18-32(22(2)20-33)29(34)26-17-24(30-39(35,36)25-12-7-6-8-13-25)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-31(4)5/h6-8,12-15,17,21-23,28,30,33H,9-11,16,18-20H2,1-5H3/t21-,22-,23-,28-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-18135;	;formula	C29H43N3O6S
chebi:106398				1-[[(4S,5S)-8-(3-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea		C29H30F2N4O5S	584.636	InChI=1S/C29H30F2N4O5S/c1-18-15-35(19(2)17-36)41(38,39)28-10-7-22(21-6-4-5-20(11-21)14-32)12-26(28)40-27(18)16-34(3)29(37)33-25-13-23(30)8-9-24(25)31/h4-13,18-19,27,36H,15-17H2,1-3H3,(H,33,37)/t18-,19+,27+/m0/s1	KZMWOMHQUKXWRI-DSNGTPCMSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@H](C)CO				lincs	LSM-17757;	;formula	C29H30F2N4O5S
chebi:86277				2',4',5',7'-tetrabromofluorescein		InChI=1S/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)	647.89100	C.I. 45380:2	Japan Red 223	AZXGXVQWEUFULR-UHFFFAOYSA-N	D & C Red No. 21	OC(=O)c1ccccc1-c1c2cc(Br)c(O)c(Br)c2oc2c(Br)c(=O)c(Br)cc12	C20H8Br4O5	Red 21	2-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid		chebi:25384		cas	152-75-0;	;reaxys	1301597;	;formula	C20H8Br4O5;	;pmid	15584238
chebi:101897				2-[(3R,6aR,8R,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		InChI=1S/C18H33N3O4/c22-14-11-20-16-5-4-15(25-17(16)13-24-12-14)10-18(23)19-6-9-21-7-2-1-3-8-21/h14-17,20,22H,1-13H2,(H,19,23)/t14-,15-,16-,17+/m1/s1	C1CCN(CC1)CCNC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3)O	355.473	WSFSIZCPNKDEIH-VQHPVUNQSA-N	C18H33N3O4				lincs	LSM-13258;	;formula	C18H33N3O4
chebi:112994				6-methyl-2-[[oxo-[4-(1-pyrrolidinylsulfonyl)phenyl]methyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide		MRJHEYUFJPRHES-UHFFFAOYSA-N	InChI=1S/C20H24N4O4S2/c1-23-11-8-15-16(12-23)29-20(17(15)18(21)25)22-19(26)13-4-6-14(7-5-13)30(27,28)24-9-2-3-10-24/h4-7H,2-3,8-12H2,1H3,(H2,21,25)(H,22,26)	CN1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4	448.562	C20H24N4O4S2		chebi:35358		lincs	LSM-24404;	;formula	C20H24N4O4S2
chebi:86229				1-hexadecyl-2-octadecanoyl-sn-glycero-3-phosphocholine		PC(O-34:0)	(2R)-3-(hexadecyloxy)-2-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	C42H86NO7P	748.10850	1-Palmityl-2-stearoyl-sn-glycero-3-phosphocholine	PC(O-16:0/18:0)	PXPSGTINXJQLBR-VQJSHJPSSA-N	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C42H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/t41-/m1/s1		chebi:36702	chebi:67077		hmdb	HMDB13405;	;formula	C42H86NO7P;	;lipid_maps_instance	LMGP01020033
chebi:75778				isorhamnetin 4'-O-beta-L-glucopyranoside		COc1cc(ccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)-c1oc2cc(O)cc(O)c2c(=O)c1O	478.40290	2-methoxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl beta-L-glucopyranoside	InChI=1S/C22H22O12/c1-31-12-4-8(21-19(29)17(27)15-10(25)5-9(24)6-13(15)32-21)2-3-11(12)33-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m0/s1	C22H22O12	VTDBDVABTGGRMO-IBYIZXSESA-N		chebi:25401		reaxys	22493767;	;formula	C22H22O12
chebi:72937				cardiolipin 82:18(2-)		C91H140O17P2	CL 82:18	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	1568.0226		chebi:62237		pmid	18454555	18373617	18703489;	;formula	C91H140O17P2
chebi:79683				12alpha-Fluoro-11beta,17beta-dihydroxyandrosta-1,4-dien-3-one		C19H25FO3	InChI=1S/C19H25FO3/c1-18-8-7-11(21)9-10(18)3-4-12-13-5-6-14(22)19(13,2)17(20)16(23)15(12)18/h7-9,12-17,22-23H,3-6H2,1-2H3/t12-,13-,14-,15+,16+,17-,18-,19-/m0/s1	SWCGYQXTFNYYSV-HPLVRFQDSA-N	C[C@@]12[C@@H](O)CC[C@H]1[C@@H]1CCC3=CC(=O)C=C[C@]3(C)[C@H]1[C@@H](O)[C@@H]2F	320.39840				kegg	C15165;	;formula	C19H25FO3
chebi:60083				galactitol 1-phosphate(2-)		OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP([O-])([O-])=O	galactitol 1-phosphate	galactitol 1-phosphate dianion	D-galactitol 1-phosphate	260.13580	GACTWZZMVMUKNG-DPYQTVNSSA-L	InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m1/s1	C6H13O9P	1-O-phosphonato-D-galactitol				formula	C6H13O9P
chebi:72641				13-HOTrE		KLLGGGQNRTVBSU-JDTPQGGVSA-N	(9Z,11E,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid	294.42900	13-HOTE	13-hydroxy-9Z,11E,15Z-octadecatrienoic acid	CC\\C=C/CC(O)\\C=C\\C=C/CCCCCCCC(O)=O	C18H30O3	13-OH-9Z,11E,15Z-octadecatrienoic acid	InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+		chebi:72804	chebi:24654		hmdb	HMDB10203;	;reaxys	2648272;	;formula	C18H30O3;	;lipid_maps_instance	LMFA02000029
chebi:70752				dabigatran		dabigatran	YBSJFWOBGCMAKL-UHFFFAOYSA-N	Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1	C25H25N7O3	471.51110	InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)				wikipedia	Dabigatran;	;kegg	D09707;	;formula	C25H25N7O3;	;cas	211914-51-1;	;patent	WO2006103206	WO2006004575	US2006222640	WO2008009638	US2008015176	WO2008009639	WO2004014894	US6087380;	;pmid	22494098	22854367	22595629	22378612	22722043	22700854	22314599	22411291	22431533	22740145	22227958	21956605	22786838	22834159	22645678	22215856	22413715	22458575	23020832	23476049	22612026;	;reaxys	9168207
chebi:126486				(6S,7S,8S)-8-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-7-[4-(3-phenylprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C28H30N2O4	OTPKLDQQMJMGEP-SLQPCKNISA-N	458.550	InChI=1S/C28H30N2O4/c31-19-25-27(22-11-9-21(10-12-22)8-4-7-20-5-2-1-3-6-20)24-17-29(18-26(32)30(24)25)28(33)23-13-15-34-16-14-23/h1-3,5-6,9-12,23-25,27,31H,7,13-19H2/t24-,25-,27+/m1/s1	C1COCCC1C(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5=CC=CC=C5				lincs	LSM-38050;	;formula	C28H30N2O4
chebi:69087				glycycoumarin		NZYSZZDSYIBYLC-UHFFFAOYSA-N	3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one	C21H20O6	COc1c(CC=C(C)C)c(O)cc2oc(=O)c(cc12)-c1ccc(O)cc1O	3-(2,4-dihydroxy-phenyl)-7-hydroxy-5-methoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-2-one	368.37990	InChI=1S/C21H20O6/c1-11(2)4-6-14-18(24)10-19-16(20(14)26-3)9-15(21(25)27-19)13-7-5-12(22)8-17(13)23/h4-5,7-10,22-24H,6H2,1-3H3		chebi:35618		hmdb	HMDB38225;	;formula	C21H20O6;	;lipid_maps_instance	LMPK12160018;	;cas	94805-82-0;	;patent	JP2001253823;	;reaxys	5632912;	;pmid	23164761	23790887	12808302	20724155	16387459	22074222
chebi:90410				pyronin B(1+)		C1=CC2=C(OC=3C(C=CC(C3)=[N+](CC)CC)=C2)C=C1N(CC)CC	BIOUTGSRJYRPFT-UHFFFAOYSA-N	C21H27N2O	pyronin B cation	323.453	6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium	InChI=1S/C21H27N2O/c1-5-22(6-2)18-11-9-16-13-17-10-12-19(23(7-3)8-4)15-21(17)24-20(16)14-18/h9-15H,5-8H2,1-4H3/q+1				formula	C21H27N2O
chebi:126545				2-[(2R,4aS,12aS)-8-[[(3,5-difluorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		C24H24F2N2O6	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC(=C4)F)F)CC(=O)OC	GYUGZRURJGTLND-SLYNCCJLSA-N	InChI=1S/C24H24F2N2O6/c1-28-19-5-4-17(11-22(29)32-2)34-21(19)12-33-20-6-3-16(10-18(20)24(28)31)27-23(30)13-7-14(25)9-15(26)8-13/h3,6-10,17,19,21H,4-5,11-12H2,1-2H3,(H,27,30)/t17-,19+,21-/m1/s1	474.455				lincs	LSM-38109;	;formula	C24H24F2N2O6
chebi:119420				LSM-30869		InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(28-12-8-9-13-29(28)35(32)4)27-11-7-6-10-24(27)21-42-30(22)19-34(3)43(39,40)26-16-14-25(41-5)15-17-26/h6-17,22-23,30,37H,18-21H2,1-5H3/t22-,23-,30+/m0/s1	GGYLTZASASDOIP-ZTNZZFSWSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	C33H39N3O6S	605.747		chebi:46867		lincs	LSM-30869;	;formula	C33H39N3O6S
chebi:52073				parbenate		InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3	C11H15NO2	FZUGPQWGEGAKET-UHFFFAOYSA-N	193.24230	CCOC(=O)c1ccc(cc1)N(C)C	Ethyl-p-Dimethylaminobenzoate	ethyl 4-(dimethylamino)benzoate		chebi:36054	chebi:23990		beilstein	2210233;	;formula	C11H15NO2;	;cas	10287-53-3;	;patent	CN101007773	CN101863782;	;reaxys	2210233;	;pmid	2637499
chebi:97658				LSM-9037		487.591	C1CCC(C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CCCC5)[C@H]2N3C(=O)C6=CC=CC=C6)CO	C29H33N3O4	MOGZBFKOCSCLHD-ADXHGGABSA-N	InChI=1S/C29H33N3O4/c33-17-22-24-16-31-23(15-14-21(29(31)36)18-8-4-5-9-18)26(25(22)27(34)30-20-12-6-7-13-20)32(24)28(35)19-10-2-1-3-11-19/h1-3,8,10-11,14-15,20,22,24-26,33H,4-7,9,12-13,16-17H2,(H,30,34)/t22-,24-,25+,26+/m0/s1		chebi:22702		lincs	LSM-9037;	;formula	C29H33N3O4
chebi:78113				fatty acid anion 3:0		C3H5O2	fatty acid 3:0	[O-]C([*])=O	73.07060		chebi:58951	chebi:58953		formula	C3H5O2
chebi:93147				benzoic acid [2-methyl-2-(propylamino)propyl] ester		C14H21NO2	VXJABHHJLXLNMP-UHFFFAOYSA-N	235.323	InChI=1S/C14H21NO2/c1-4-10-15-14(2,3)11-17-13(16)12-8-6-5-7-9-12/h5-9,15H,4,10-11H2,1-3H3	CCCNC(C)(C)COC(=O)C1=CC=CC=C1		chebi:36054		lincs	LSM-3460;	;formula	C14H21NO2
chebi:23266		chebi:35073		cis-1,2-dihydroxy-1,2-dihydro-7-hydroxymethylnaphthalene		DJXXYNWCWKWVDK-WDEREUQCSA-N	C11H12O3	OCc1ccc2C=C[C@H](O)[C@H](O)c2c1	cis-1,2-Dihydroxy-1,2-dihydro-7-hydroxymethylnaphthalene	cis-1,2-dihydroxy-1,2-dihydro-7-hydroxymethylnaphthalene	192.212	InChI=1S/C11H12O3/c12-6-7-1-2-8-3-4-10(13)11(14)9(8)5-7/h1-5,10-14H,6H2/t10-,11+/m0/s1		chebi:38138		um-bbd_compid	c0706;	;kegg	C14104;	;formula	C11H12O3
chebi:118121				2-[(2R,5R,6S)-6-(hydroxymethyl)-5-(1-oxopropylamino)-2-oxanyl]acetic acid methyl ester		InChI=1S/C12H21NO5/c1-3-11(15)13-9-5-4-8(6-12(16)17-2)18-10(9)7-14/h8-10,14H,3-7H2,1-2H3,(H,13,15)/t8-,9-,10-/m1/s1	RKZMUCFCOIAGGT-OPRDCNLKSA-N	259.299	C12H21NO5	CCC(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CC(=O)OC				lincs	LSM-29570;	;formula	C12H21NO5
chebi:105877				N'-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-pyrimidinyl]-N,N-dimethylmethanimidamide		CN(C)C=NC1=NC=C(C=N1)C2=C(C=C(C=N2)C(F)(F)F)Cl	InChI=1S/C13H11ClF3N5/c1-22(2)7-21-12-19-4-8(5-20-12)11-10(14)3-9(6-18-11)13(15,16)17/h3-7H,1-2H3	C13H11ClF3N5	329.709	PHEKNLFVOLMIKW-UHFFFAOYSA-N				lincs	LSM-17238;	;formula	C13H11ClF3N5
chebi:102391				N-[(5R,6R,9S)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C25H40N4O5	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)CN(C)C)C)OC)C	InChI=1S/C25H40N4O5/c1-8-9-23(30)26-19-10-11-20-21(12-19)34-16-18(3)29(24(31)15-27(4)5)13-17(2)22(33-7)14-28(6)25(20)32/h10-12,17-18,22H,8-9,13-16H2,1-7H3,(H,26,30)/t17-,18+,22+/m1/s1	476.610	REUNTGUOEHKOBZ-FGSXEWAUSA-N		chebi:24995		lincs	LSM-13742;	;formula	C25H40N4O5
chebi:110663				N-[(4S,7R,8S)-5-[(4-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)F	471.565	LJEPJNUBINCHMU-FUMQJTLXSA-N	InChI=1S/C26H34FN3O4/c1-17-13-30(14-20-6-8-21(27)9-7-20)18(2)16-34-24-11-10-22(28-19(3)31)12-23(24)26(32)29(4)15-25(17)33-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)/t17-,18+,25-/m1/s1	C26H34FN3O4		chebi:24995		lincs	LSM-22108;	;formula	C26H34FN3O4
chebi:93305				N-methyl-N-(1-naphthalenylmethyl)-3-phenyl-2-propen-1-amine		InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3	CN(CC=CC1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32	C21H21N	287.399	OZGNYLLQHRPOBR-UHFFFAOYSA-N				lincs	LSM-3661;	;formula	C21H21N
chebi:5760				hopane-29-acetate		470.77000	hopane-30-yl acetate	dryocrassyl acetate	InChI=1S/C32H54O2/c1-21(20-34-22(2)33)23-12-17-29(5)24(23)13-18-31(7)26(29)10-11-27-30(6)16-9-15-28(3,4)25(30)14-19-32(27,31)8/h21,23-27H,9-20H2,1-8H3/t21?,23-,24+,25+,26-,27-,29+,30+,31-,32-/m1/s1	(22R)-hopan-30-yl acetate	C32H54O2	CC(COC(C)=O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C	QSIMBUYUBYRBSU-ALPBESCQSA-N		chebi:47622		kegg	C08627;	;formula	C32H54O2;	;lipid_maps_instance	LMPR04000003;	;cas	58193-25-2;	;reaxys	7348358;	;knapsack	C00003748
chebi:25224				methanesulfonate		methylsulfonate	CS([O-])(=O)=O	95.09872	AFVFQIVMOAPDHO-UHFFFAOYSA-M	methanesulfonate	CH3O3S	InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1		chebi:62081		um-bbd_compid	c0347;	;metacyc	CPD-3746;	;formula	CH3O3S
chebi:88208				Hoffman's violet(1+)		386.553	C26H32N3	CNMRNUFFAOLBLH-OBZJKIMVSA-O	C(\\C=1C=CC(=CC1)NCC)(/C=2C=C(C(=CC2)NCC)C)=C/3\\C=C/C(/C=C3)=N\\CC.[H+]	InChI=1S/C26H31N3/c1-5-27-23-13-8-20(9-14-23)26(21-10-15-24(16-11-21)28-6-2)22-12-17-25(29-7-3)19(4)18-22/h8-18,27,29H,5-7H2,1-4H3/p+1/b26-21-,28-24+	Hoffman's violet cation				formula	C26H32N3
chebi:109193				2-(2-furanyl)-5-[(2-methoxyphenyl)methylidene]-6-thiazolo[3,2-b][1,2,4]triazolone		InChI=1S/C16H11N3O3S/c1-21-11-6-3-2-5-10(11)9-13-15(20)19-16(23-13)17-14(18-19)12-7-4-8-22-12/h2-9H,1H3	COC1=CC=CC=C1C=C2C(=O)N3C(=NC(=N3)C4=CC=CO4)S2	C16H11N3O3S	ARTRSUNPGSVXOL-UHFFFAOYSA-N	325.344				lincs	LSM-20590;	;formula	C16H11N3O3S
chebi:31969				pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside		Pelargonidin 3-rutinoside-5-glucopyranoside	InChI=1S/C33H40O19/c1-11-21(37)24(40)27(43)31(47-11)46-10-20-23(39)26(42)29(45)33(52-20)50-18-8-15-16(48-30(18)12-2-4-13(35)5-3-12)6-14(36)7-17(15)49-32-28(44)25(41)22(38)19(9-34)51-32/h2-8,11,19-29,31-34,37-45H,9-10H2,1H3,(H-,35,36)/p+1/t11-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1	Pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside	C33H41O19	741.66720	YTMOEUVNNYCFEO-WYHZMSGGSA-O	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5-(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside		chebi:22798		cas	202338-79-2;	;beilstein	1418244;	;kegg	C12645;	;formula	C33H41O19
chebi:43670				(1R,2R,3S,4R,6S)-4,6-diamino-2-\{[2-O-\{2-[(3-aminopropyl)amino]ethyl\}-3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy\}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside		715.79096	(1R,2R,3S,4R,6S)-4,6-diamino-2-{[2-O-{2-[(3-aminopropyl)amino]ethyl}-3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside	C28H57N7O14	(2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R,5S)-4-(2-(3-AMINOPROPYLAMINO)ETHOXY)-5-((1R,2R,3S,5R,6S)-3,5-DIAMINO-2-((2S,3R,4R,5S,6R)-3-AMINO-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-2-(HYDROXYMETHYL)-TETRAHYDROFURAN-3-YLOXY)-TETRAHYDRO-2H-PYRAN-3,4-DIOL				pdbechem	JS4;	;formula	C28H57N7O14
chebi:7448				nafcillin sodium		nafcillin sodium anhydrous	436.45769	AYAPZOUDXCDGIF-FRFVDRIFSA-M	[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C([O-])=O	6-(2-ethoxy-1-naphthamido)penicillin sodium	Nafcillin sodium	sodium 6beta-(2-ethoxynaphthalene-1-carboxamido)-2,2-dimethylpenam-3alpha-carboxylate	sodium (2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	C21H21N2NaO5S	InChI=1S/C21H22N2O5S.Na/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);/q;+1/p-1/t15-,16+,19-;/m1./s1	C21H21N2O5S.Na				cas	985-16-0;	;drugbank	DB00607;	;kegg	C08124;	;beilstein	4287293;	;formula	C21H21N2NaO5S	C21H21N2O5S.Na
chebi:51173				dextropropoxyphene		CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1	(+)-4-Dimethylamino-1,2-diphenyl-3-methyl-2-propionyloxybutane	InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1	Destropropossifene	alpha-D-4-Dimethylamino-3-methyl-1,2-diphenyl-2-butanol-propionat	(1S,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate	C22H29NO2	XLMALTXPSGQGBX-GCJKJVERSA-N	alpha-(+)-4-Dimethylamino-1,2-diphenyl-3-methyl-2-butanol propionate ester	dextropropoxifeno	(+)-1,2-Diphenyl-2-propionoxy-3-methyl-4-dimethylaminobutane	dextropropoxyphene	dextropropoxyphenum	Dextroproxifeno	4-Dimethylamino-3-methyl-1,2-diphenyl-2-propoxybutane	d-Propoxyphene	339.47120	Dextropropoxyphen	(S)-alpha-(2-(Dimethylamino)-1-methylethyl)-alpha-phenylbenzeneethanol propanoate		chebi:77401		wikipedia	Propoxyphene;	;cas	469-62-5;	;kegg	D07809	C07406;	;hmdb	HMDB14785;	;formula	C22H29NO2;	;beilstein	3219810	5605276;	;drugbank	DB00647;	;pmid	17122535	23200698	19874162;	;reaxys	5605276
chebi:126567				(2R)-2-[(4S,5R)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO	InChI=1S/C27H37N3O4S/c1-20-16-30(21(2)19-31)35(32,33)27-12-11-24(23-9-5-4-6-10-23)14-25(27)34-26(20)18-29(3)17-22-8-7-13-28-15-22/h7-9,11-15,20-21,26,31H,4-6,10,16-19H2,1-3H3/t20-,21+,26-/m0/s1	C27H37N3O4S	IERISQUFPFVSDP-UZINWLIJSA-N	499.667		chebi:35618		lincs	LSM-38131;	;formula	C27H37N3O4S
chebi:88483				DG(16:1(9Z)/22:1(13Z)/0:0)		Diacylglycerol(16:1w7/22:1w9)	Diacylglycerol	Diglyceride	Diacylglycerol(16:1n7/22:1n9)	DAG(38:2)	DG(16:1w7/22:1w9)	(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (13Z)-docos-13-enoate	1-Palmitoleoyl-2-erucoyl-sn-glycerol	Diacylglycerol(16:1/22:1)	C41H76O5	BRTWZKUDSRQGQH-NFIJARSKSA-N	649.041	DAG(16:1n7/22:1n9)	DAG(16:1/22:1)	DG(16:1n7/22:1n9)	InChI=1S/C41H76O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h14,16-18,39,42H,3-13,15,19-38H2,1-2H3/b16-14-,18-17-/t39-/m0/s1	DAG(16:1w7/22:1w9)	Diacylglycerol(38:2)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)[H])O	DG(38:2)	DG(16:1/22:1)		chebi:18035		hmdb	HMDB07145;	;pmid	20671299;	;formula	C41H76O5
chebi:85879				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc-(1->2)-alpha-D-Manp		5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranose	982.88480	Neu5Acalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-2Manalpha	InChI=1S/C37H62N2O28/c1-9-19(48)23(52)25(54)34(59-9)64-29-18(39-11(3)45)33(65-31-24(53)21(50)14(6-41)60-32(31)56)62-16(8-43)27(29)63-35-26(55)30(22(51)15(7-42)61-35)67-37(36(57)58)4-12(46)17(38-10(2)44)28(66-37)20(49)13(47)5-40/h9,12-35,40-43,46-56H,4-8H2,1-3H3,(H,38,44)(H,39,45)(H,57,58)/t9-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23+,24-,25-,26+,27+,28+,29+,30-,31-,32-,33-,34-,35-,37-/m0/s1	Neu5Aca2-3Galb1-4(Fuca1-3)GlcNAcb1-2Mana	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	TZJKRWWILKLMOF-HEAFXJEESA-N	alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranose	C37H62N2O28				pmid	25568069;	;formula	C37H62N2O28
chebi:99868				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		454.516	ALLGXHRZPBERLG-ZWLMRGNXSA-N	C25H30N2O6	InChI=1S/C25H30N2O6/c1-15(16-6-4-3-5-7-16)26-23(29)12-18-11-20-19-10-17(27-24(30)14-31-2)8-9-21(19)33-25(20)22(13-28)32-18/h3-10,15,18,20,22,25,28H,11-14H2,1-2H3,(H,26,29)(H,27,30)/t15-,18+,20-,22+,25+/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)COC				lincs	LSM-11247;	;formula	C25H30N2O6
chebi:60308				3,3',5-triiodo-L-thyroninate		liothyronine anion	649.96560	3,3',5-triiodo-L-thyronine anion	N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O	C15H11I3NO4	AUYYCJSJGJYCDS-LBPRGKRZSA-M	(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propionate	(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate	liothyronine(1-)	3,3',5-triiodo-L-thyronine(1-)	InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/p-1/t12-/m0/s1		chebi:33558	chebi:63477	chebi:35757		formula	C15H11I3NO4
chebi:71045				bisdemethoxycurcumin		PREBVFJICNPEKM-YDWXAUTNSA-N	C19H16O4	Bis(p-hydroxycinnamoyl)methane	Bis(4-hydroxycinnamoyl)methane	Didemethoxycurcumin	Oc1ccc(cc1)\\C=C\\C(=O)CC(=O)\\C=C\\c1ccc(O)cc1	Curcumin III	(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione	InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+	bisdemethoxycurcumin	308.32790	1,7-Bis(4-hydroxyphenyl)-1,6-Heptadiene-3,5-dione		chebi:67265	chebi:51689		kegg	C17743;	;formula	C19H16O4;	;cas	24939-16-0	33171-05-0;	;patent	WO2007011674	US2006258752	US2010048957;	;pmid	23079892	21933103	21136025	21484077	22768090	22207005	22029407	22237476	22980852	21640982	21041675	20953820	22849866	22566109	22928089	22753036	21941764	22145830	22725836	22156608	21968952	22434443	21856253	22531131	22457548;	;metacyc	CPD-12188;	;reaxys	3149384
chebi:101486				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide		JLFHHDVKVXKGLO-SKWRMQMOSA-N	C25H31ClN2O6S	523.043	InChI=1S/C25H31ClN2O6S/c1-17-6-2-5-9-24(17)35(31,32)28-14-19(29)15-33-16-23-22(28)11-10-20(34-23)12-25(30)27-13-18-7-3-4-8-21(18)26/h2-9,19-20,22-23,29H,10-16H2,1H3,(H,27,30)/t19-,20+,22-,23+/m1/s1	CC1=CC=CC=C1S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)NCC4=CC=CC=C4Cl)O		chebi:35358		lincs	LSM-12849;	;formula	C25H31ClN2O6S
chebi:58637				2-hydroxy-6-oxonona-2,4,7-trienedioate		210.14030	InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2	WCJYZUFKKTYNLB-UHFFFAOYSA-L	2-hydroxy-6-oxonona-2,4,7-trienedioate	[H]C(=CC([H])=C(O)C([O-])=O)C(=O)C([H])=CC([O-])=O	C9H6O6		chebi:28965		formula	C9H6O6
chebi:97973				LSM-9352		InChI=1S/C27H28FN3O3/c1-29(2)27(34)24-21(16-32)23-15-31-22(25(24)30(23)14-17-7-4-3-5-8-17)12-11-20(26(31)33)18-9-6-10-19(28)13-18/h3-13,21,23-25,32H,14-16H2,1-2H3/t21-,23-,24+,25+/m0/s1	C27H28FN3O3	DPECORRGLVHITO-VLYJIQRVSA-N	CN(C)C(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)F)[C@H]1N2CC5=CC=CC=C5)CO	461.529				lincs	LSM-9352;	;formula	C27H28FN3O3
chebi:127809				LSM-39365		InChI=1S/C23H29N3O2/c1-3-7-17-9-11-18(12-10-17)23-20(14-25-22(28)4-2)26(21(23)16-27)15-19-8-5-6-13-24-19/h3,5-13,20-21,23,27H,4,14-16H2,1-2H3,(H,25,28)/t20-,21+,23+/m0/s1	C23H29N3O2	JQIVQIXEWIJDCO-QZNHQXDQSA-N	CCC(=O)NC[C@H]1[C@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=C(C=C3)C=CC	379.496				lincs	LSM-39365;	;formula	C23H29N3O2
chebi:67704				15beta-O-benzoyl-5alpha-hydroxyisolathyrol		LIXVTMWBYCIOIH-MMJPDQHMSA-N	InChI=1S/C27H34O5/c1-15-11-12-19-20(26(19,4)5)13-16(2)24(30)27(14-17(3)23(29)21(27)22(15)28)32-25(31)18-9-7-6-8-10-18/h6-11,13,17,19-23,28-29H,12,14H2,1-5H3/b15-11-,16-13+/t17-,19-,20+,21-,22+,23-,27+/m0/s1	438.55590	C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@H]([C@H]1O)[C@H](O)\\C(C)=C/C[C@H]1[C@@H](\\C=C(C)\\C2=O)C1(C)C	(1aR,2E,4aR,6S,7S,7aR,8S,9Z,11aS)-7,8-dihydroxy-1,1,3,6,9-pentamethyl-4-oxo-1,1a,4,5,6,7,7a,8,11,11a-decahydro-4aH-cyclopenta[a]cyclopropa[f][11]annulen-4a-yl benzoate	C27H34O5		chebi:36054		pmid	21534583;	;formula	C27H34O5;	;reaxys	7152409
chebi:108486				LSM-19862		C20H20N2O3S	InChI=1S/C20H20N2O3S/c1-12-6-8-13(9-7-12)18-14(10-21)20(26-11-17(24)25-2)22-15-4-3-5-16(23)19(15)18/h6-9,18-19H,3-5,11H2,1-2H3	XSQAYLCOQFOXAK-UHFFFAOYSA-N	368.451	CC1=CC=C(C=C1)C2C3C(=NC(=C2C#N)SCC(=O)OC)CCCC3=O				lincs	LSM-19862;	;formula	C20H20N2O3S
chebi:120310				2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		InChI=1S/C22H31N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-8,16,18-20,26H,9-15H2,1H3,(H,23,27)(H,24,28)/t16-,18-,19+,20-/m0/s1	417.499	C22H31N3O5	NQVHKOMHSOOYQX-FFGOWVMKSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3		chebi:22475		lincs	LSM-31753;	;formula	C22H31N3O5
chebi:23436				cyanogenic glycoside		cyanogenic glycosides		chebi:18379		formula	
chebi:62319				beta-Glcp-(1->6)-\{beta-Glcp-(1->6)-\{[beta-Glcp-(1->3)]5\}-[beta-Glcp-(1->3)]5\}-[beta-Glcp-(1->3)]4-beta-Glcp		beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-[beta-Glc-(1->6)]-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-[beta-Glc-(1->6)]-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc-(1->3)-beta-Glc	beta-Glc-(1->6)-{beta-Glc-(1->6)-{[beta-Glc-(1->3)]5}-[beta-Glc-(1->3)]5}-[beta-Glc-(1->3)]4-beta-Glc	2774.40550	beta-D-glucopyranosyl-(1->6)-[beta-D-glucopyranosyl-(1->6)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](O)[C@H](O)O[C@H](CO)[C@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12O)[C@H]%11O)[C@H]%10O)[C@H]9O)[C@H]8O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C102H172O86/c103-1-18-35(118)52(135)55(138)87(159-18)156-16-33-50(133)84(70(153)101(173-33)185-82-48(131)31(14-116)169-97(68(82)151)181-78-44(127)25(8-110)164-92(62(78)145)177-74-40(123)23(6-108)162-90(60(74)143)175-72-38(121)21(4-106)158-86(155)58(72)141)187-100-67(150)81(47(130)30(13-115)172-100)184-96-64(147)77(43(126)27(10-112)168-96)180-94-65(148)79(45(128)28(11-113)166-94)182-98-69(152)83(49(132)32(15-117)170-98)186-102-71(154)85(51(134)34(174-102)17-157-88-56(139)53(136)36(119)19(2-104)160-88)188-99-66(149)80(46(129)29(12-114)171-99)183-95-63(146)76(42(125)26(9-111)167-95)179-93-61(144)75(41(124)24(7-109)165-93)178-91-59(142)73(39(122)22(5-107)163-91)176-89-57(140)54(137)37(120)20(3-105)161-89/h18-155H,1-17H2/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52+,53+,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86-,87-,88-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+/m1/s1	BUDUGALSJOXBHC-GJDRQSPBSA-N	C102H172O86		chebi:28793		pmid	20096763;	;formula	C102H172O86
chebi:117050				3-[(4-chlorophenyl)sulfonylamino]propanoic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester		C16H17ClN2O6S	C1=COC(=C1)CNC(=O)COC(=O)CCNS(=O)(=O)C2=CC=C(C=C2)Cl	400.836	InChI=1S/C16H17ClN2O6S/c17-12-3-5-14(6-4-12)26(22,23)19-8-7-16(21)25-11-15(20)18-10-13-2-1-9-24-13/h1-6,9,19H,7-8,10-11H2,(H,18,20)	JZMUPYRWTGVRHQ-UHFFFAOYSA-N		chebi:23643		lincs	LSM-28497;	;formula	C16H17ClN2O6S
chebi:120252				2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		417.499	C22H31N3O5	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	InChI=1S/C22H31N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-8,16,18-20,26H,9-15H2,1H3,(H,23,27)(H,24,28)/t16-,18+,19-,20-/m1/s1	NQVHKOMHSOOYQX-GSEOLPGOSA-N		chebi:22475		lincs	LSM-31695;	;formula	C22H31N3O5
chebi:98054				3-chloro-N-[(2S,3R)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)20-10-8-18(23)9-11-20)22(32-4)14-25(3)33(28,29)21-7-5-6-19(24)12-21/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17-,22-/m1/s1	ZQAIRSWGSLNDJM-DRSNIGMVSA-N	C22H30Cl2N2O6S2	C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@@H](CN(C)S(=O)(=O)C2=CC(=CC=C2)Cl)OC	553.522		chebi:35358		lincs	LSM-9433;	;formula	C22H30Cl2N2O6S2
chebi:82196				Disul		287.11700	OS(=O)(=O)OCCOc1ccc(Cl)cc1Cl	C8H8Cl2O5S	HJEINPVZRDJRBY-UHFFFAOYSA-N	InChI=1S/C8H8Cl2O5S/c9-6-1-2-8(7(10)5-6)14-3-4-15-16(11,12)13/h1-2,5H,3-4H2,(H,11,12,13)		chebi:35618		cas	149-26-8;	;kegg	C19071;	;formula	C8H8Cl2O5S
chebi:130028				N-(2-aminophenyl)-N'-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide		C36H45Cl2N5O5	InChI=1S/C36H45Cl2N5O5/c1-23-19-43(24(2)22-44)36(47)26-10-9-13-31(35(26)48-32(23)21-42(3)20-25-16-17-27(37)28(38)18-25)41-34(46)15-6-4-5-14-33(45)40-30-12-8-7-11-29(30)39/h7-13,16-18,23-24,32,44H,4-6,14-15,19-22,39H2,1-3H3,(H,40,45)(H,41,46)/t23-,24+,32+/m1/s1	698.680	KPNIWBUOMWGGPJ-FXZPAHAQSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO				lincs	LSM-41579;	;formula	C36H45Cl2N5O5
chebi:4491				Dianthalexin		MPLDCQODSRHTBW-UHFFFAOYSA-N	Oc1ccc2c(c1)nc(oc2=O)-c1ccccc1	Dianthalexin	InChI=1S/C14H9NO3/c16-10-6-7-11-12(8-10)15-13(18-14(11)17)9-4-2-1-3-5-9/h1-8,16H	C14H9NO3	239.227				cas	85915-62-4;	;kegg	C08477;	;knapsack	C00001536;	;formula	C14H9NO3
chebi:93733				N-(3-acetamidophenyl)-2-chlorobenzamide		WLFFAEBDQNWOJY-UHFFFAOYSA-N	288.729	C15H13ClN2O2	InChI=1S/C15H13ClN2O2/c1-10(19)17-11-5-4-6-12(9-11)18-15(20)13-7-2-3-8-14(13)16/h2-9H,1H3,(H,17,19)(H,18,20)	CC(=O)NC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2Cl		chebi:22702		lincs	LSM-4230;	;formula	C15H13ClN2O2
chebi:104294				N-[(4R,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4	WREZSNUYDZQHHD-OUDXUNEISA-N	InChI=1S/C28H37N3O4/c1-19-15-31(16-21-10-11-21)20(2)18-35-25-13-12-23(29-27(32)22-8-6-5-7-9-22)14-24(25)28(33)30(3)17-26(19)34-4/h5-9,12-14,19-21,26H,10-11,15-18H2,1-4H3,(H,29,32)/t19-,20+,26+/m0/s1	479.612	C28H37N3O4		chebi:24995		lincs	LSM-15659;	;formula	C28H37N3O4
chebi:132784				beta-D-glucosyl-(1<->1')-N-tetracosanoyl-14-methylhexadecasphingosine		GlcCer(d17:1;3/24:0)	beta-D-glucosyl-(1<->1')-N-tetracosanoyl-14-methylhexadecasphing-4-enine	798.229	HexCer 41:1;3	N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxy-14-methylhexadec-4-en-2-yl]tetracosanamide	GlcCer 41:1;3	C47H91NO8	C(CCCCCC(CC)C)CC\\C=C\\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO	InChI=1S/C47H91NO8/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-43(51)48-40(38-55-47-46(54)45(53)44(52)42(37-49)56-47)41(50)35-32-29-26-24-23-25-28-31-34-39(3)5-2/h32,35,39-42,44-47,49-50,52-54H,4-31,33-34,36-38H2,1-3H3,(H,48,51)/b35-32+/t39?,40-,41+,42+,44+,45-,46+,47+/m0/s1	HexCer(d17:1;3/24:0)	HPHORNGMUIOVSN-CHCXJNRHSA-N		chebi:83264		pmid	23894595;	;formula	C47H91NO8
chebi:102814				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		XBPCNRNKOXKUQA-FWSIMYTDSA-N	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCCC5=CC=CC=C5	464.554	InChI=1S/C27H32N2O5/c30-16-24-26-22(14-20(33-24)15-25(31)28-12-11-17-5-2-1-3-6-17)21-13-19(9-10-23(21)34-26)29-27(32)18-7-4-8-18/h1-3,5-6,9-10,13,18,20,22,24,26,30H,4,7-8,11-12,14-16H2,(H,28,31)(H,29,32)/t20-,22+,24-,26-/m1/s1	C27H32N2O5				lincs	LSM-14160;	;formula	C27H32N2O5
chebi:122910				2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		DDTMCUFVLBWJID-USNGTCDTSA-N	InChI=1S/C26H33N3O5/c1-16(17-7-5-4-6-8-17)27-24(31)13-19-12-21-20-11-18(28-25(32)14-29(2)3)9-10-22(20)34-26(21)23(15-30)33-19/h4-11,16,19,21,23,26,30H,12-15H2,1-3H3,(H,27,31)(H,28,32)/t16-,19-,21-,23+,26+/m1/s1	467.558	C26H33N3O5	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CN(C)C		chebi:22475		lincs	LSM-34353;	;formula	C26H33N3O5
chebi:27551		chebi:2094	chebi:20608	chebi:85013		5-methylcytosine		LRSASMSXMSNRBT-UHFFFAOYSA-N	4-amino-5-methylpyrimidin-2(1H)-one	4-Amino-5-methyl-2-pyrimidinol	5-methylcytosine	5-Methylcytosine	125.12860	Cc1c[nH]c(=O)nc1N	C5H7N3O	InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)	4-amino-5-methyl-2(1H)-pyrimidinone				wikipedia	5-Methylcytosine;	;beilstein	120387;	;kegg	C02376;	;formula	C5H7N3O;	;cas	554-01-8;	;metacyc	CPD0-2018;	;pmid	25421665	25522353	25510268	25675106	25510270	25304211	22770225	17325422	25620416;	;reaxys	508871
chebi:116388				1-(4-chlorophenyl)-5-methyl-N-(phenylmethyl)-N-(thiophen-2-ylmethyl)-4-pyrazolecarboxamide		InChI=1S/C23H20ClN3OS/c1-17-22(14-25-27(17)20-11-9-19(24)10-12-20)23(28)26(16-21-8-5-13-29-21)15-18-6-3-2-4-7-18/h2-14H,15-16H2,1H3	ZNQUQWGFIOFWNM-UHFFFAOYSA-N	CC1=C(C=NN1C2=CC=C(C=C2)Cl)C(=O)N(CC3=CC=CC=C3)CC4=CC=CS4	C23H20ClN3OS	421.944				lincs	LSM-27842;	;formula	C23H20ClN3OS
chebi:132236				(S)-3,4-methylenedioxy-N-ethylamphetamine		(2S)-1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine	C(C1=CC2=C(C=C1)OCO2)[C@@H](NCC)C	C12H17NO2	InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3/t9-/m0/s1	207.269	PVXVWWANJIWJOO-VIFPVBQESA-N		chebi:132234		reaxys	7795151;	;formula	C12H17NO2
chebi:28485		chebi:8316	chebi:26198		polypodine B		GMFLGNRCCFYOKL-ACCCYTKYSA-N	CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	(2beta,3beta,5beta,22R)-2,3,5,14,20,22,25-heptahydroxycholest-7-en-6-one	2beta,3beta,5beta,14,20,22R,25-heptahydroxycholest-7-en-6-one	C27H44O8	496.63350	InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25+,26+,27+/m0/s1	Polypodine B		chebi:36883	chebi:36836		beilstein	4770654;	;cas	18069-14-2;	;kegg	C08834;	;knapsack	C00003666;	;formula	C27H44O8
chebi:16708		chebi:40579	chebi:13733	chebi:22236	chebi:2470		adenine		GFFGJBXGBJISGV-UHFFFAOYSA-N	ADENINE	6-Aminopurine	adenine	Ade	A	Adenin	C5H5N5	InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)	9H-purin-6-amine	135.12690	Nc1ncnc2[nH]cnc12	Adenine				wikipedia	Adenine;	;pdbechem	ADE;	;kegg	D00034	C00147;	;formula	C5H5N5;	;cas	73-24-5;	;metacyc	ADENINE;	;knapsack	C00001490;	;reaxys	608603;	;beilstein	608603;	;hmdb	HMDB00034;	;gmelin	3903;	;drugbank	DB00173;	;pmid	17439666	8070089
chebi:130206				[(1S)-7-methoxy-2-[(3-methoxyphenyl)methyl]-9-methyl-1'-methylsulfonyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C27H35N3O5S	513.651	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)S(=O)(=O)C)CC5=CC(=CC=C5)OC)CO	InChI=1S/C27H35N3O5S/c1-28-23-15-21(35-3)8-9-22(23)25-26(28)24(17-31)29(16-19-6-5-7-20(14-19)34-2)18-27(25)10-12-30(13-11-27)36(4,32)33/h5-9,14-15,24,31H,10-13,16-18H2,1-4H3/t24-/m1/s1	VAFFSZLLIFAKOL-XMMPIXPASA-N				lincs	LSM-41755;	;formula	C27H35N3O5S
chebi:69854				Helogenin		SJLLAOHWHAIKHM-ACCDBCDYSA-N	InChI=1S/C27H46O5/c1-15(14-28)5-8-21(30)16(2)24-22(31)12-20-19-7-6-17-11-18(29)9-10-26(17,3)25(19)23(32)13-27(20,24)4/h6,15-16,18-25,28-32H,5,7-14H2,1-4H3/t15-,16-,18+,19+,20+,21-,22+,23-,24+,25-,26+,27+/m1/s1	450.65110	C27H46O5	[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])[C@H](O)C[C@@]1(C)[C@@]2([H])C[C@H](O)[C@]1([H])[C@H](C)[C@H](O)CC[C@@H](C)CO				pmid	21692443;	;formula	C27H46O5
chebi:75873				isopropyl methylphosphonofluoridate		C4H10FO2P	140.09320	DYAHQFWOVKZOOW-UHFFFAOYSA-N	CC(C)OP(C)(F)=O	InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3	propan-2-yl methylphosphonofluoridate				formula	C4H10FO2P
chebi:66398				monodictysin B		NFHLHXVIHBGFKO-XHOOZROUSA-N	C15H18O5	InChI=1S/C15H18O5/c1-7-6-9(17)12-13(18)11-8(16)4-3-5-10(11)20-15(12,2)14(7)19/h3-5,7,9,12,14,16-17,19H,6H2,1-2H3/t7-,9-,12+,14-,15-/m0/s1	(1S,3S,4S,4aS,9aS)-1,4,8-trihydroxy-3,4a-dimethyl-1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one	278.30040	[H][C@]12[C@@H](O)C[C@H](C)[C@H](O)[C@@]1(C)Oc1cccc(O)c1C2=O		chebi:51149	chebi:35681		pmid	17291041;	;formula	C15H18O5;	;reaxys	11058828
chebi:131744				PE(18:2/0:0)		477.285541	C23H44NO7P	[C@@H](COC(=O)*)(COP(OCCN)(=O)O)O		chebi:91296		formula	C23H44NO7P
chebi:104760				1-[(3R,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		598.750	STYUMYTXFXXJJW-GPYNCYNASA-N	InChI=1S/C33H47FN4O5/c1-22-18-38(23(2)21-39)32(40)29-17-28(36-33(41)35-27-12-10-26(34)11-13-27)14-15-30(29)43-24(3)7-5-6-16-42-31(22)20-37(4)19-25-8-9-25/h10-15,17,22-25,31,39H,5-9,16,18-21H2,1-4H3,(H2,35,36,41)/t22-,23+,24+,31+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CC4	C33H47FN4O5		chebi:24995		lincs	LSM-16123;	;formula	C33H47FN4O5
chebi:71005				(3S,4S)-3-hydroxy-4-methyldecanoic acid		CCCCCC[C@H](C)[C@@H](O)CC(O)=O	3-hydroxy-4-methyldecanoic acid	(3S,4S)-3-hydroxy-4-methyldecanoic acid	C11H22O3	202.29060	MQCYTQLWRHLCHW-UWVGGRQHSA-N	InChI=1S/C11H22O3/c1-3-4-5-6-7-9(2)10(12)8-11(13)14/h9-10,12H,3-8H2,1-2H3,(H,13,14)/t9-,10-/m0/s1		chebi:35819	chebi:24654	chebi:59554	chebi:35969		formula	C11H22O3
chebi:79901				9-Chloro-11beta,17beta-dihydroxy-17-methylandrost-4-en-3-one		352.89500	C20H29ClO3	C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C	InChI=1S/C20H29ClO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1	9-Chloro-11beta-hydroxy-17-methyltestosterone	VRTQRHLAZBBCKG-RBZZARIASA-N				kegg	C15400;	;formula	C20H29ClO3
chebi:129115				(6R,7S,8R)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		CCN1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br	339.228	InChI=1S/C15H19BrN2O2/c1-2-17-7-12-15(10-3-5-11(16)6-4-10)13(9-19)18(12)14(20)8-17/h3-6,12-13,15,19H,2,7-9H2,1H3/t12-,13-,15-/m0/s1	YPNLXOUGQFNUKR-YDHLFZDLSA-N	C15H19BrN2O2				lincs	LSM-40666;	;formula	C15H19BrN2O2
chebi:32926				octadecane		CH3-[CH2]16-CH3	octadecane	RZJRJXONCZWCBN-UHFFFAOYSA-N	C18H38	254.49430	n-octadecane	Oktadekan	CCCCCCCCCCCCCCCCCC	InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3		chebi:83563		beilstein	1740138;	;formula	C18H38;	;gmelin	263389;	;cas	593-45-3;	;pmid	9842728;	;knapsack	C00030879;	;reaxys	1740138
chebi:104585				2-(2-hydroxyphenyl)-4,5-dihydrothiazole-4-carboxylic acid		OC(=O)C1CSC(=N1)c1ccccc1O	Dihydroaeruginoic acid	C10H9NO3S	2'-(2-Hydroxyphenyl)-2'-thiazoline-4'-carboxylic acid	2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid	InChI=1S/C10H9NO3S/c12-8-4-2-1-3-6(8)9-11-7(5-15-9)10(13)14/h1-4,7,12H,5H2,(H,13,14)	CECDPVOEINSAQG-UHFFFAOYSA-N	223.24800		chebi:83991	chebi:25384		beilstein	748521	1988927;	;cas	49608-51-7;	;formula	C10H9NO3S
chebi:88816				xi-4-Methyldecane		4-methyldecane	CCCCCCC(C)CCC	InChI=1S/C11H24/c1-4-6-7-8-10-11(3)9-5-2/h11H,4-10H2,1-3H3	156.309	DVWZNKLWPILULD-UHFFFAOYSA-N	C11H24		chebi:18310		hmdb	HMDB37268;	;formula	C11H24
chebi:77332				saturated fatty acyl-CoA(4-)		790.50700	C22H31N7O17P3SR	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O		chebi:77636		formula	C22H31N7O17P3SR
chebi:31671				Homochlorcyclizine hydrochloride		C19H24ClN2.Cl	Homochlorcyclizine hydrochloride				cas	24342-55-0;	;kegg	D01460;	;formula	C19H24ClN2.Cl
chebi:27400		chebi:24414	chebi:5506		glycyphyllin		1-(2,4-dihydroxy-6-alpha-L-rhamnopyranosyloxyphenyl)-3-(4-hydroxyphenyl)propan-1-one	Glycyphyllin	InChI=1S/C21H24O9/c1-10-18(26)19(27)20(28)21(29-10)30-16-9-13(23)8-15(25)17(16)14(24)7-4-11-2-5-12(22)6-3-11/h2-3,5-6,8-10,18-23,25-28H,4,7H2,1H3/t10-,18-,19+,20+,21-/m0/s1	C[C@@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O	Phloretin 2'-O-rhamnoside	420.40986	GLLUYNRFPAMGQR-PPNXFBDMSA-N	3,5-dihydroxy-2-[3-(4-methylphenyl)propanoyl]phenyl 6-deoxy-alpha-L-mannopyranoside	C21H24O9		chebi:27848		beilstein	99674;	;cas	19253-17-9;	;kegg	C09754;	;knapsack	C00000967;	;formula	C21H24O9
chebi:86313				KGKGKGKGKGENPAVHFFKNIVTPRTP		K G K G K G K G K G E N P A V H F F K N I V T P R T P	L-lysylglycyl-L-lysylglycyl-L-lysylglycyl-L-lysylglycyl-L-lysylglycyl-L-glutaminyl-L-asparaginyl-L-prolyl-L-alanyl-L-valyl-L-histidyl-L-phenylalanyl-L-phenylalanyl-L-lysyl-L-asparaginyl-L-isoleucyl-L-valyl-L-threonyl-L-prolyl-L-arginyl-L-threonyl-L-proline	LysGlyLysGlyLysGlyLysGlyLysGlyGluAsnProAlaValHisPhePheLysAsnIleValThrProArgThrPro	InChI=1S/C131H215N41O33/c1-10-73(6)106(126(200)166-105(72(4)5)125(199)169-108(76(9)174)128(202)171-57-31-45-94(171)123(197)159-86(43-29-55-145-131(142)143)117(191)168-107(75(8)173)129(203)172-58-32-46-95(172)130(204)205)167-121(195)91(62-97(140)176)162-115(189)85(42-22-28-54-137)158-118(192)88(59-77-33-13-11-14-34-77)160-119(193)89(60-78-35-15-12-16-36-78)161-120(194)90(61-79-64-144-70-151-79)163-124(198)104(71(2)3)165-109(183)74(7)152-122(196)93-44-30-56-170(93)127(201)92(63-98(141)177)164-116(190)87(47-48-96(139)175)157-103(182)69-150-114(188)84(41-21-27-53-136)156-102(181)68-149-113(187)83(40-20-26-52-135)155-101(180)67-148-112(186)82(39-19-25-51-134)154-100(179)66-147-111(185)81(38-18-24-50-133)153-99(178)65-146-110(184)80(138)37-17-23-49-132/h11-16,33-36,64,70-76,80-95,104-108,173-174H,10,17-32,37-63,65-69,132-138H2,1-9H3,(H2,139,175)(H2,140,176)(H2,141,177)(H,144,151)(H,146,184)(H,147,185)(H,148,186)(H,149,187)(H,150,188)(H,152,196)(H,153,178)(H,154,179)(H,155,180)(H,156,181)(H,157,182)(H,158,192)(H,159,197)(H,160,193)(H,161,194)(H,162,189)(H,163,198)(H,164,190)(H,165,183)(H,166,200)(H,167,195)(H,168,191)(H,169,199)(H,204,205)(H4,142,143,145)/t73?,74-,75?,76?,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,104-,105-,106-,107-,108-/m0/s1	2892.36370	CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O	C131H215N41O33	Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Ala-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro	FVAUQUHQDCNTML-AYTFPTMISA-N	[KG]5-ENPAVHFFKNIVTPRTP		chebi:15841		pmid	26082772;	;formula	C131H215N41O33
chebi:30950				tricarbonylnitrosylferrate(1-)		BEHJWLABMNBTPK-UHFFFAOYSA-N	[Fe(CO)3(NO)](-)	tricarbonylnitrosylferrate(-I)	tricarbonylnitrosylferrate(1-)	169.88144	C3FeNO4	O=N[Fe-](C#[O])(C#[O])C#[O]	InChI=1S/3CO.Fe.NO/c3*1-2;;1-2/q;;;;-1				gmelin	142365;	;formula	C3FeNO4;	;molbase	921
chebi:28004		chebi:6471	chebi:25044		linatine		259.25920	C10H17N3O5	N[C@@H](CCC(=O)NN1CCC[C@@H]1C(O)=O)C(O)=O	N-(D-2-Carboxy-1-pyrrolidinyl)-L-glutamine	KWWHDNLMGLRNRN-NKWVEPMBSA-N	N(5)-[(2R)-2-carboxypyrrolidin-1-yl]-L-glutamine	Linatine	InChI=1S/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)/t6-,7+/m0/s1	N-(gamma-L-Glutamyl)amino-D-proline		chebi:46701	chebi:35363		cas	10139-06-7;	;kegg	C05939;	;formula	C10H17N3O5
chebi:50224				dexrazoxane hydrochloride		Zinecard	304.72994	C11H17ClN4O4	BIFMNMPSIYHKDN-FJXQXJEOSA-N	Cardioxane	Totect	InChI=1S/C11H16N4O4.ClH/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14;/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19);1H/t7-;/m0./s1	4,4'-(2S)-propane-1,2-diyldipiperazine-2,6-dione hydrochloride	[H+].[Cl-].C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1				cas	149003-01-0;	;drugbank	DB00380;	;beilstein	11305963;	;formula	C11H17ClN4O4
chebi:116921				5-ethyl-1-(phenylmethyl)-1,3,5-triazinane-2-thione		CEOWFRFECJRZCP-UHFFFAOYSA-N	CCN1CNC(=S)N(C1)CC2=CC=CC=C2	235.350	C12H17N3S	InChI=1S/C12H17N3S/c1-2-14-9-13-12(16)15(10-14)8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,13,16)				lincs	LSM-28371;	;formula	C12H17N3S
chebi:37491				1,4,6-trihydroxyanthraquinone		Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1	256.21032	1,4,6-trihydroxyanthracene-9,10-dione	1,4,6-trihydroxyanthraquinone	InChI=1S/C14H8O5/c15-6-1-2-7-8(5-6)14(19)12-10(17)4-3-9(16)11(12)13(7)18/h1-5,15-17H	C14H8O5	1,4,6-trihydroxy-9,10-anthraquinone	FDXKFCSGFMVEEG-UHFFFAOYSA-N		chebi:37488		cas	7475-11-8;	;beilstein	1991075;	;formula	C14H8O5
chebi:92769				2-[(3-iodophenyl)methyl]guanidine		PDWUPXJEEYOOTR-UHFFFAOYSA-N	C8H10IN3	275.090	C1=CC(=CC(=C1)I)CN=C(N)N	InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)				lincs	LSM-2969;	;formula	C8H10IN3
chebi:114660				(4-chloro-2-methylanilino)thiourea		215.704	InChI=1S/C8H10ClN3S/c1-5-4-6(9)2-3-7(5)11-12-8(10)13/h2-4,11H,1H3,(H3,10,12,13)	CC1=C(C=CC(=C1)Cl)NNC(=S)N	C8H10ClN3S	UKIGFCKGSAOYRH-UHFFFAOYSA-N				lincs	LSM-26122;	;formula	C8H10ClN3S
chebi:72342				(1S,2S,3R,5S)-3,5-diammoniocyclohexane-1,2-diol		(1S,3R,4S,5S)-4,5-dihydroxycyclohexane-1,3-diaminium	[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)C1	C6H16N2O2	QOLDZWBHLDQIJR-FSIIMWSLSA-P	InChI=1S/C6H14N2O2/c7-3-1-4(8)6(10)5(9)2-3/h3-6,9-10H,1-2,7-8H2/p+2/t3-,4+,5-,6-/m0/s1	148.20340				pdbechem	TOB;	;formula	C6H16N2O2
chebi:131081				LSM-42629		ZJDDJVCOZFKVQY-IDJLGEMNSA-N	InChI=1S/C29H35N3O5/c1-31-14-13-23-10-12-26(35-3)27(37-23)19-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23-,26+,27-/m0/s1	CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC	505.606	C29H35N3O5		chebi:24995		lincs	LSM-42629;	;formula	C29H35N3O5
chebi:62567				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer	C118H198N7O74R	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer	2898.83720	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside		chebi:28892		pmid	11342254;	;formula	C118H198N7O74R
chebi:41867				9-(6-deoxy-beta-D-allofuranosyl)-6-methyl-9H-purine		[H]O[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c(nc([H])nc23)C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])O[H]	InChI=1S/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-9(19)8(18)10(20-12)6(2)17/h3-4,6,8-10,12,17-19H,1-2H3/t6-,8+,9-,10-,12-/m1/s1	280.28000	C12H16N4O4	XJZDIUOABWMPLZ-FHQKJXBVSA-N	9-(6-DEOXY-BETA-D-ALLOFURANOSYL)-6-METHYLPURINE	9-(6-deoxy-beta-D-allofuranosyl)-6-methyl-9H-purine		chebi:26394		pdbechem	DBM;	;formula	C12H16N4O4
chebi:68060				kabiramide J		YGIPHYWFBPFNFA-AWOSXSGWSA-N	896.03400	(10R,11S,12S,14R,16S,20S,21R,22S,24E)-20-{(2S,3S,7E,9S,10E)-11-[Formyl(methyl)amino]-2-methoxy-3,7,9-trimethyl-6-oxo-7,10-undecadien-1-yl}-12,22-dihydroxy-10-methoxy-11,14,21-trimethyl-18-oxo-3,7,19,2 7-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1[2,5].1[6,9]]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-16-yl carbamate	CO[C@@H](C[C@@H]1OC(=O)C[C@H](C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\\C=C\\C[C@H](O)[C@H]1C)n2)OC(N)=O)[C@@H](C)CCC(=O)C(\\C)=C\\[C@H](C)\\C=C\\N(C)C=O	InChI=1S/C46H65N5O13/c1-26(15-16-51(7)25-52)17-29(4)36(53)14-13-28(3)39(58-8)21-40-30(5)37(54)11-10-12-41-48-34(23-60-41)44-50-35(24-62-44)45-49-33(22-61-45)43(59-9)31(6)38(55)19-27(2)18-32(63-46(47)57)20-42(56)64-40/h10,12,15-17,22-28,30-32,37-40,43,54-55H,11,13-14,18-21H2,1-9H3,(H2,47,57)/b12-10+,16-15+,29-17+/t26-,27+,28+,30-,31+,32+,37+,38+,39+,40+,43-/m1/s1	C46H65N5O13		chebi:49193		pmid	21410162;	;formula	C46H65N5O13
chebi:70984				N-isovalerylglycine		[(3-methylbutanoyl)amino]acetic acid	isovalerylglycine	CC(C)CC(=O)NCC(O)=O	ZRQXMKMBBMNNQC-UHFFFAOYSA-N	C7H13NO3	InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)	N-(3-methylbutanoyl)glycine	isopentanoylglycine	N-isopentanoylglycine	N-Isovaleroylglycine	159.18300	2-(3-Methylbutanoylamino)ethanoic acid		chebi:16180		hmdb	HMDB00678;	;reaxys	1766622;	;formula	C7H13NO3;	;pmid	22770225	19368345	6027258	4636318
chebi:98186				N-[(2R,3S,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-morpholin-4-ylacetamide		InChI=1S/C22H37N5O4/c28-16-21-19(23-22(29)15-26-10-12-30-13-11-26)7-6-18(31-21)8-9-27-14-20(24-25-27)17-4-2-1-3-5-17/h14,17-19,21,28H,1-13,15-16H2,(H,23,29)/t18-,19-,21-/m0/s1	435.561	C22H37N5O4	C1CCC(CC1)C2=CN(N=N2)CC[C@@H]3CC[C@@H]([C@@H](O3)CO)NC(=O)CN4CCOCC4	ASLPZONUTGKWLH-ZJOUEHCJSA-N		chebi:22475		lincs	LSM-9565;	;formula	C22H37N5O4
chebi:102674				2-[(3S,6aS,8S,10aS)-1-[(4-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(1-piperidinyl)ethanone		C1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)C4=CC=C(C=C4)F)O	434.502	HWBWJNULPIZKLY-XSDIEEQYSA-N	InChI=1S/C23H31FN2O5/c24-17-6-4-16(5-7-17)23(29)26-13-18(27)14-30-15-21-20(26)9-8-19(31-21)12-22(28)25-10-2-1-3-11-25/h4-7,18-21,27H,1-3,8-15H2/t18-,19-,20-,21+/m0/s1	C23H31FN2O5				lincs	LSM-14021;	;formula	C23H31FN2O5
chebi:95215				(2S,3R,4S)-4-[(2S,7S,8R,9S)-2-[(5S)-5-ethyl-5-[(3S,5R)-5-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-2-oxanyl]-3-methyl-2-oxolanyl]-2-oxolanyl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid		CC[C@]1(CCC(O1)[C@@]2(CCC3(O2)C[C@@H]([C@H]([C@H](O3)[C@@H](C)[C@H]([C@H](C)C(=O)O)OC)C)O)C)C4[C@H](C[C@@H](O4)C5[C@H](C[C@H]([C@@](O5)(CO)O)C)C)C	670.872	GAOZTHIDHYLHMS-NKKNJRNPSA-N	C36H62O11	InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27?,28?,29+,30-,31?,33-,34-,35?,36-/m0/s1		chebi:48847		lincs	LSM-6511;	;formula	C36H62O11
chebi:27384		chebi:20431	chebi:20430	chebi:11730	chebi:1886		3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid		3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid	OC(=O)CCC1NC=NC1=O	Imidazol-4-one-5-propionic acid	4,5-Dihydro-5-oxo-1H-imidazole-4-propanoic acid	156.13940	4,5-Dihydro-4-oxo-5-imidazolepropanoate	4-Imidazolone-5-propionic acid	InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)	C6H8N2O3	HEXMLHKQVUFYME-UHFFFAOYSA-N	4-Imidazolone-5-propanoate		chebi:25384		cas	17340-16-8;	;kegg	C03680;	;formula	C6H8N2O3
chebi:66870				sodium dithionite		[Na+].[Na+].[O-]S(=O)S([O-])=O	174.10700	sodium hydrosulfite	InChI=1S/2Na.H2O4S2/c;;1-5(2)6(3)4/h;;(H,1,2)(H,3,4)/q2*+1;/p-2	sodium sulfoxylate	disodium dithionite	Na2O4S2	JVBXVOWTABLYPX-UHFFFAOYSA-L				cas	7775-14-6;	;wikipedia	Sodium_dithionite;	;reaxys	1210429;	;formula	Na2O4S2
chebi:65473				BE-23372M		(3E)-3-(3,4-dihydroxybenzylidene)-5-(3,4-dihydroxyphenyl)furan-2(3H)-one	Oc1ccc(cc1O)\\C=C1/C=C(OC1=O)c1ccc(O)c(O)c1	TZBZGNPXKXHFKI-VZUCSPMQSA-N	InChI=1S/C17H12O6/c18-12-3-1-9(6-14(12)20)5-11-8-16(23-17(11)22)10-2-4-13(19)15(21)7-10/h1-8,18-21H/b11-5+	C17H12O6	312.27360		chebi:50523		cas	145588-13-2;	;reaxys	6849861;	;formula	C17H12O6;	;pmid	8175480	8175481
chebi:109998				N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		InChI=1S/C23H34N2O6S/c1-16-12-25(17(2)14-26)32(28,29)22-10-9-19(18-7-5-6-8-18)11-20(22)31-21(16)13-24(3)23(27)15-30-4/h7,9-11,16-17,21,26H,5-6,8,12-15H2,1-4H3/t16-,17-,21-/m0/s1	C23H34N2O6S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO	GOVSZGQIERTMRS-FIKGOQFSSA-N	466.593		chebi:35618		lincs	LSM-21425;	;formula	C23H34N2O6S
chebi:75820				myricetin 7-O-beta-D-glucopyranoside		VYUFSOYMUGOSGK-GFOOFYSOSA-N	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2cc(O)c(O)c(O)c2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)32-7-3-8(23)13-11(4-7)33-20(18(30)16(13)28)6-1-9(24)14(26)10(25)2-6/h1-4,12,15,17,19,21-27,29-31H,5H2/t12-,15-,17+,19-,21-/m1/s1	C21H20O13	3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-7-yl beta-D-glucopyranoside	480.37570		chebi:28802	chebi:22798		reaxys	1414585;	;formula	C21H20O13
chebi:123560				1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]-3-propan-2-ylurea		GTWYPIFYOHIWKX-KKUMJFAQSA-N	341.446	CC(C)NC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CC(=O)N2CCCCC2	C17H31N3O4	InChI=1S/C17H31N3O4/c1-12(2)18-17(23)19-14-7-6-13(24-15(14)11-21)10-16(22)20-8-4-3-5-9-20/h12-15,21H,3-11H2,1-2H3,(H2,18,19,23)/t13-,14-,15-/m0/s1				lincs	LSM-35002;	;formula	C17H31N3O4
chebi:63086				N-purin-6-oyl-epsilon-aminocaproic acid		N-purin-6-oyl-6-aminohexanoic acid	N-purin-6-oyl-epsilon-aminohexanoic acid	OC(=O)CCCCCNC(=O)c1ncnc2[nH]cnc12	InChI=1S/C12H15N5O3/c18-8(19)4-2-1-3-5-13-12(20)10-9-11(16-6-14-9)17-7-15-10/h6-7H,1-5H2,(H,13,20)(H,18,19)(H,14,15,16,17)	C12H15N5O3	277.27920	N-purin-6-oyl-6-aminocaproic acid	6-[(9H-purin-6-ylcarbonyl)amino]hexanoic acid	FAONSLBBQUHFBV-UHFFFAOYSA-N		chebi:29347		pmid	14253484;	;formula	C12H15N5O3
chebi:103401				4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		WCMOVSVGEGOMDB-PIXQIBFHSA-N	InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)36(6)17-26-20(3)16-37(21(4)18-38)28(40)24-15-23(35-27(39)12-13-30(31,32)33)10-11-25(24)43-22(5)9-7-8-14-42-26/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H,34,41)(H,35,39)/t20-,21-,22-,26-/m1/s1	C30H47F3N4O6	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	616.714		chebi:24995		lincs	LSM-14745;	;formula	C30H47F3N4O6
chebi:66682				maslinic acid		(2alpha,3beta)-2,3-dihydroxyolean-12-en-28-oic acid	Masilinic acid	C30H48O4	[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O	MDZKJHQSJHYOHJ-LLICELPBSA-N	InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1	Crategolic acid	472.69970		chebi:35972		wikipedia	Maslinic_acid;	;kegg	C16939;	;hmdb	HMDB02392;	;formula	C30H48O4;	;cas	4373-41-5;	;patent	CN102106861	CN102579456	WO2011015692	US2011105611;	;pmid	21309591	12802735	21973054	21288041	23175023	21384845	23003682;	;reaxys	2711878
chebi:16864		chebi:13224	chebi:20843	chebi:2344		D-ribofuranosyl-ADP		adenosine 5'-[3-(D-ribofuranosyl) dihydrogen diphosphate]	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O	559.31594	C15H23N5O14P2	SDMADEZQMYCSNO-TYASJMOZSA-N	ADP-D-ribose	InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(24)9(23)6(31-14)2-30-35(26,27)34-36(28,29)33-15-11(25)8(22)5(1-21)32-15/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1				kegg	C01882;	;formula	C15H23N5O14P2
chebi:105437				7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine		C1=CC(=CC=C1C2=CC(N3C(=N2)N=CN3)C4=C(C=CC(=C4)Br)F)Br	FEAZABUGTHFEJX-UHFFFAOYSA-N	450.102	InChI=1S/C17H11Br2FN4/c18-11-3-1-10(2-4-11)15-8-16(24-17(23-15)21-9-22-24)13-7-12(19)5-6-14(13)20/h1-9,16H,(H,21,22,23)	C17H11Br2FN4				lincs	LSM-16800;	;formula	C17H11Br2FN4
chebi:124141				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-thiophenesulfonamide		AATIEZKZMFDISZ-FUMQJTLXSA-N	612.591	InChI=1S/C27H31Cl2N3O5S2/c1-17-13-32(18(2)16-33)27(34)21-12-20(30-39(35,36)26-5-4-10-38-26)7-9-24(21)37-25(17)15-31(3)14-19-6-8-22(28)23(29)11-19/h4-12,17-18,25,30,33H,13-16H2,1-3H3/t17-,18+,25-/m1/s1	C27H31Cl2N3O5S2	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CS3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO		chebi:35358		lincs	LSM-35583;	;formula	C27H31Cl2N3O5S2
chebi:81119				D-Galacturonic acid calcium salt		O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O[Ca]OC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O	ILJIJWPWFKABMW-PDCYBDDKSA-L	C12H18CaO14	InChI=1S/2C6H10O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*1-5,8-11H,(H,12,13);/q;;+2/p-2/t2*2-,3+,4+,5-;/m00./s1	426.34100		chebi:63436		kegg	C17477;	;formula	C12H18CaO14
chebi:30056				tetrachloroaurate(1-)		AuCl4	VDLSFRRYNGEBEJ-UHFFFAOYSA-J	tetrachloroaurate(III)	tetrachloroaurate	InChI=1S/Au.4ClH/h;4*1H/q+3;;;;/p-4	338.77735	Cl[Au-](Cl)(Cl)Cl	tetrachloridoaurate(III)	[AuCl4](-)	tetrachloridoaurate(1-)				cas	14337-12-3;	;gmelin	68787	164448;	;formula	AuCl4;	;molbase	98
chebi:17395		chebi:19881	chebi:22979	chebi:13929	chebi:3292	chebi:19880		cis-caffeic acid		180.15740	Caffeate	OC(=O)\\C=C/c1ccc(O)c(O)c1	cis-caffeic acid	3,4-Dihydroxycinnamic acid	Caffeic acid	(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid	QAIPRVGONGVQAS-RQOWECAXSA-N	InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-	C9H8O4	cis-Caffeic acid		chebi:36281		cas	331-39-5;	;kegg	C01481;	;hmdb	HMDB01964;	;formula	C9H8O4;	;metacyc	CPD-8098;	;drugbank	DB01880;	;reaxys	2210884;	;pmid	24138287	24088646	19812218	24206679	19952409
chebi:129829				(1R)-N-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		VIJMTLJWVSNMKE-KRWDZBQOSA-N	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](NCC34CN(C4)C(=O)NC5=CC6=C(C=C5)OCO6)CO	InChI=1S/C23H24N4O5/c1-30-14-3-4-15-16(7-14)26-21-17(8-28)24-9-23(20(15)21)10-27(11-23)22(29)25-13-2-5-18-19(6-13)32-12-31-18/h2-7,17,24,26,28H,8-12H2,1H3,(H,25,29)/t17-/m0/s1	436.461	C23H24N4O5				lincs	LSM-41380;	;formula	C23H24N4O5
chebi:97303				(2S,3S,4S)-4-(hydroxymethyl)-1-(2-phenylacetyl)-3-(4-pyrimidin-5-ylphenyl)azetidine-2-carbonitrile		384.431	C1=CC=C(C=C1)CC(=O)N2[C@@H]([C@H]([C@H]2C#N)C3=CC=C(C=C3)C4=CN=CN=C4)CO	OPKRCVVELWLOIA-XPNTWCBSSA-N	C23H20N4O2	InChI=1S/C23H20N4O2/c24-11-20-23(18-8-6-17(7-9-18)19-12-25-15-26-13-19)21(14-28)27(20)22(29)10-16-4-2-1-3-5-16/h1-9,12-13,15,20-21,23,28H,10,14H2/t20-,21-,23+/m1/s1				lincs	LSM-8682;	;formula	C23H20N4O2
chebi:106686				1-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)OC[C@H]1C)C)OC)C	InChI=1S/C27H36N4O5/c1-6-25(32)31-15-18(2)24(35-5)16-30(4)26(33)22-13-12-21(14-23(22)36-17-19(31)3)29-27(34)28-20-10-8-7-9-11-20/h7-14,18-19,24H,6,15-17H2,1-5H3,(H2,28,29,34)/t18-,19+,24+/m0/s1	496.600	XAICKZHKLVEFIU-XLNZFTOWSA-N	C27H36N4O5		chebi:24995		lincs	LSM-18044;	;formula	C27H36N4O5
chebi:86784				lignin cw compound-251		YVJDOXVEZYIGQW-UHFFFAOYSA-N	C26H26O6	InChI=1S/C26H26O6/c1-19(27)32-23-13-11-22(12-14-23)26(28)30-16-6-9-20-10-15-24(25(17-20)29-2)31-18-21-7-4-3-5-8-21/h3-5,7-8,10-15,17H,6,9,16,18H2,1-2H3	434.172938552	CC(=O)OC1=CC=C(C=C1)C(=O)OCCCC=2C=CC(=C(C2)OC)OCC3=CC=CC=C3		chebi:36054		formula	C26H26O6
chebi:84453				3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoic acid		3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-4-hydroxy-5-methoxybenzoic acid	COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O)C(O)=O	C43H64O4	644.96590	KYBJQEICWVEWIL-TUUMQRACSA-N	InChI=1S/C43H64O4/c1-32(2)16-10-17-33(3)18-11-19-34(4)20-12-21-35(5)22-13-23-36(6)24-14-25-37(7)26-15-27-38(8)28-29-39-30-40(43(45)46)31-41(47-9)42(39)44/h16,18,20,22,24,26,28,30-31,44H,10-15,17,19,21,23,25,27,29H2,1-9H3,(H,45,46)/b33-18+,34-20+,35-22+,36-24+,37-26+,38-28+		chebi:84442		metacyc	CPD-9904;	;formula	C43H64O4
chebi:86427				1-hexadecyl-2-[(6Z,9Z,12Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine		PC(O-16:0/18:3(6Z,9Z,12Z))	QEWRXEALGMKRGP-MZWPLUPDSA-N	C42H80NO7P	742.06090	InChI=1S/C42H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,41H,6-13,15,17-19,21,23-24,26,28-40H2,1-5H3/b16-14-,22-20-,27-25-/t41-/m1/s1	CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\\C=C/C\\C=C/C\\C=C/CCCCC	(2R)-3-(hexadecyloxy)-2-{[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:64541	chebi:36702		formula	C42H80NO7P;	;lipid_maps_instance	LMGP01020041
chebi:2529				Aknadicine		C19H23NO5	Aknadicine	InChI=1S/C19H23NO5/c1-23-13-5-4-11-6-7-19-17(25-3)16(24-2)12(21)10-18(19,8-9-20-19)14(11)15(13)22/h4-5,20,22H,6-10H2,1-3H3/t18-,19+/m0/s1	KTRLYLXLXTXHPM-RBUKOAKNSA-N	345.390	COc1ccc2CC[C@]34NCC[C@]3(CC(=O)C(OC)=C4OC)c2c1O				cas	24148-89-8;	;kegg	C09325;	;knapsack	C00001793;	;formula	C19H23NO5
chebi:124978				1-[(1R)-1-(hydroxymethyl)-7-methoxy-2-[1-oxo-2-(2-pyridinyl)ethyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone		InChI=1S/C28H34N4O4/c1-3-6-24(34)31-13-10-28(11-14-31)18-32(25(35)15-19-7-4-5-12-29-19)23(17-33)27-26(28)21-9-8-20(36-2)16-22(21)30-27/h4-5,7-9,12,16,23,30,33H,3,6,10-11,13-15,17-18H2,1-2H3/t23-/m0/s1	CCCC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)CC5=CC=CC=N5	VWMSFQSUXBPVII-QHCPKHFHSA-N	490.595	C28H34N4O4				lincs	LSM-36438;	;formula	C28H34N4O4
chebi:59238				cyclic fatty acid		zyklische Fettsaeuren	acides gras cycliques	cyclic fatty acids	acidos grasos ciclicos		chebi:35366		pmid	9300789	17113094
chebi:86674				lignin cw compound-1021		C33H34O12	CC(=O)OC=1C=CC(/C=C/C(=O)OCC(C(C=2C=CC(=C(C2)OC)OC(C)=O)OC(C)=O)OC3=CC=CC=C3OC)=CC1OC	InChI=1S/C33H34O12/c1-20(34)42-27-14-11-23(17-29(27)39-5)12-16-32(37)41-19-31(45-26-10-8-7-9-25(26)38-4)33(44-22(3)36)24-13-15-28(43-21(2)35)30(18-24)40-6/h7-18,31,33H,19H2,1-6H3/b16-12+	QXOCQFMATXONLU-FOWTUZBSSA-N	622.205026528				formula	C33H34O12
chebi:111480				4-(dimethylamino)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		InChI=1S/C22H36N4O4/c1-15-13-26(16(2)14-27)22(29)18-11-17(24-21(28)7-6-10-25(4)5)8-9-19(18)30-20(15)12-23-3/h8-9,11,15-16,20,23,27H,6-7,10,12-14H2,1-5H3,(H,24,28)/t15-,16+,20-/m1/s1	C22H36N4O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CNC)[C@@H](C)CO	YREQKLPEMWXCQY-GQIGUUNPSA-N	420.546				lincs	LSM-22936;	;formula	C22H36N4O4
chebi:73024				O-acetylcarnitine		3-(acetyloxy)-4-(trimethylammonio)butanoate	acetylcarnitine	Acetyl-DL-carnitine	DL-O-Acetylcarnitine	3-(acetyloxy)-4-(trimethylazaniumyl)butanoate	203.23560	InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3	CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	C9H17NO4	RDHQFKQIGNGIED-UHFFFAOYSA-N		chebi:17387		cas	870-77-9;	;reaxys	4136458;	;formula	C9H17NO4;	;pmid	23315938
chebi:77286				1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine		1-O-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO\\C=C/[*])OC([*])=O	C11H20NO7PR2	309.25280	1-O-(1Z-alkenyl)-2-acyl-sn-glycero-3-phosphocholine		chebi:17810		formula	C11H20NO7PR2
chebi:53386				poly(3-hexylthiophene-2,5-diyl) macromolecule		poly(3-hexylthiophene)	poly(3-hexylthiene-2,5-diyl)	(C10H14S)n	P3HT	poly(3-hexylthiophene-2,5-diyl)	poly(3-hexyl thiophene)	poly-3-hexylthiophene				beilstein	8828732;	;formula	(C10H14S)n
chebi:129971				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide		724.833	CBAAPWVHONFTKW-ZXGVZLNTSA-N	InChI=1S/C35H47F3N4O7S/c1-22-18-42(23(2)21-43)34(44)30-17-29(40-50(45,46)33-25(4)39-49-26(33)5)14-15-31(30)48-24(3)9-7-8-16-47-32(22)20-41(6)19-27-10-12-28(13-11-27)35(36,37)38/h10-15,17,22-24,32,40,43H,7-9,16,18-21H2,1-6H3/t22-,23+,24+,32-/m1/s1	C35H47F3N4O7S	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F		chebi:24995		lincs	LSM-41522;	;formula	C35H47F3N4O7S
chebi:18219		chebi:7436	chebi:22535	chebi:13772	chebi:13408		ammonium hydroxide		NH4OH	Ammonium hydroxide	agua de amoniaco	VHUUQVKOLVNVRT-UHFFFAOYSA-N	ammonium hydroxide	Ammoniumhydroxid	[NH4+].[OH-]	E527	35.04580	ammonia aqueous	H5NO	ammonia water	InChI=1S/H3N.H2O/h1H3;1H2	hydroxyde d'ammonium	ammonia solution	ammoniaque	hidroxido de amonio				wikipedia	Ammonium_hydroxide;	;cas	1336-21-6;	;kegg	C01358	D04594;	;formula	H5NO;	;agr	IND44476209	IND44570233;	;pmid	21535721	21375888	21450410	21145665	21535717	22532436	21939976;	;metacyc	NH4OH
chebi:47763				beta-L-Ara4N-lipid A		CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(O)(=O)O[C@H]1OC[C@H](N)[C@H](O)[C@H]1O	YMFWPVNDZMQXAY-ZHOUPIGSSA-N	C99H187N3O28P2	4-O-[4-amino-4-deoxy-beta-L-arabinopyranosyloxy(hydroxy)phosphoryl]-2-deoxy-6-O-(2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose	EV3	InChI=1S/C99H187N3O28P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(109)123-79(66-60-54-48-42-35-29-23-17-11-5)72-88(111)127-96-90(102-84(107)71-78(65-59-53-47-41-34-28-22-16-10-4)122-85(108)67-61-55-49-43-36-30-24-18-12-6)97(124-81(73-103)94(96)128-132(118,119)130-99-93(114)91(112)80(100)74-120-99)121-75-82-92(113)95(126-87(110)70-77(105)64-58-52-46-40-33-27-21-15-9-3)89(98(125-82)129-131(115,116)117)101-83(106)69-76(104)63-57-51-45-39-32-26-20-14-8-2/h76-82,89-99,103-105,112-114H,7-75,100H2,1-6H3,(H,101,106)(H,102,107)(H,118,119)(H2,115,116,117)/t76-,77-,78-,79-,80+,81-,82-,89-,90-,91+,92-,93-,94-,95-,96-,97-,98-,99-/m1/s1	1929.49502		chebi:25051	chebi:87659		formula	C99H187N3O28P2
chebi:112235				1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[2-(3-indolylidene)-3H-1,3,4-oxadiazol-5-yl]thio]ethanone		C1CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)CSC4=NNC(=C5C=NC6=CC=CC=C65)O4	KEAKOLSAIBTFCB-UHFFFAOYSA-N	C26H20N4O2S	InChI=1S/C26H20N4O2S/c31-24(30-22-11-5-1-7-17(22)13-14-18-8-2-6-12-23(18)30)16-33-26-29-28-25(32-26)20-15-27-21-10-4-3-9-19(20)21/h1-12,15,28H,13-14,16H2	452.530				lincs	LSM-23647;	;formula	C26H20N4O2S
chebi:73349				Ala-Gly-Pro		L-alanylglycyl-L-proline	243.25970	InChI=1S/C10H17N3O4/c1-6(11)9(15)12-5-8(14)13-4-2-3-7(13)10(16)17/h6-7H,2-5,11H2,1H3,(H,12,15)(H,16,17)/t6-,7-/m0/s1	AGP	C10H17N3O4	L-Ala-Gly-L-Pro	A-G-P	MQIGTEQXYCRLGK-BQBZGAKWSA-N	C[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(O)=O		chebi:47923		formula	C10H17N3O4
chebi:119735				LSM-31179		472.599	C25H32N2O5S	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=CC=CC=C3)C)[C@@H](C)CO	BEUJQTDXAJTLJD-YDHSSHFGSA-N	InChI=1S/C25H32N2O5S/c1-5-9-20-12-13-24-22(14-20)32-23(16-26(4)25(29)21-10-7-6-8-11-21)18(2)15-27(19(3)17-28)33(24,30)31/h5-14,18-19,23,28H,15-17H2,1-4H3/t18-,19-,23-/m0/s1		chebi:22702		lincs	LSM-31179;	;formula	C25H32N2O5S
chebi:132108				sodium silicate nonahydrate		sodium oxosilanebis(olate)--water (1/9)	Sodium metasilicate nonahydrate	H18Na2O12Si	O.O.O.O.O.O.O.O.O.[Na+].[Na+].[O-][Si]([O-])=O	InChI=1S/2Na.O3Si.9H2O/c;;1-4(2)3;;;;;;;;;/h;;;9*1H2/q2*+1;-2;;;;;;;;;	284.201	PHIQPXBZDGYJOG-UHFFFAOYSA-N				wikipedia	Sodium_silicate;	;cas	13517-24-3;	;reaxys	16796936;	;formula	H18Na2O12Si;	;pmid	24811773
chebi:87620				16beta-hydroxyestradiol		288.382	InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1	PROQIPRRNZUXQM-ZMSHIADSSA-N	estra-1(10),2,4-triene-3,16beta,17beta-triol	(16beta,17beta)-estra-1(10),2,4-triene-3,16,17-triol	16beta,17beta-estriol	epiestriol	estra-1,3,5(10)-triene-3,16beta,17-triol	C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O	epiestriolum	16beta-hydroxy-17beta-estradiol	16-Epiestriol	Actriol	Estra-1,3,5(10)-triene-3,16beta,17beta-triol	C18H24O3	estra-1,3,5(10)-triene-3,16beta,17beta-triol	Epioestriolum				cas	547-81-9;	;hmdb	HMDB00347;	;pmid	9858313	12865317	9120824;	;formula	C18H24O3;	;reaxys	3210437
chebi:95985				LSM-7364		DRXNQUOVPOKVMH-JKSBSHDWSA-N	C25H31FN4O4	InChI=1S/C25H31FN4O4/c1-5-6-18-11-21-23(27-12-18)34-22(16(2)13-30(24(21)32)17(3)15-31)14-29(4)25(33)28-20-9-7-19(26)8-10-20/h5-12,16-17,22,31H,13-15H2,1-4H3,(H,28,33)/t16-,17+,22-/m0/s1	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)NC3=CC=C(C=C3)F)C)[C@H](C)CO	470.537				lincs	LSM-7364;	;formula	C25H31FN4O4
chebi:83532				10,11-trans-dihydroxy-10,11-dihydrocarbamazepine		PRGQOPPDPVELEG-ZIAGYGMSSA-N	InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m1/s1	C15H14N2O3	rel-(10S,11S)-10,11-dihydroxy-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide	270.28330	NC(=O)N1c2ccccc2[C@@H](O)[C@H](O)c2ccccc12				cas	58955-93-4;	;formula	C15H14N2O3
chebi:88668				2-Nonadecanone		282.505	nonadecan-2-one	Nonadeca-2-one	IEDKVDCIEARIIU-UHFFFAOYSA-N	InChI=1S/C19H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20/h3-18H2,1-2H3	C19H38O	CCCCCCCCCCCCCCCCCC(C)=O		chebi:17087		hmdb	HMDB61862;	;pmid	23469141	24421258;	;formula	C19H38O;	;metacyc	CPD-7896
chebi:103529				1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		C33H49N5O6	GBDHSNMZLIRBLK-DNHJLFCISA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3	InChI=1S/C33H49N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,39H,10-12,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24-,25-,30+/m0/s1	611.773		chebi:24995		lincs	LSM-14873;	;formula	C33H49N5O6
chebi:84597				1-NO-cAMP		adenosine cyclic 3',5'-phosphate	345.20530	(4aR,6R,7R,7aS)-6-(6-amino-1-oxo-9H-1lambda(5)-purin-9-yl)-2,7-dihydroxytetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one	3',5'-cyclic AMP 1-oxide	InChI=1S/C10H12N5O7P/c11-8-5-9(13-3-15(8)17)14(2-12-5)10-6(16)7-4(21-10)1-20-23(18,19)22-7/h2-4,6-7,10,16H,1,11H2,(H,18,19)/t4-,6-,7-,10-/m1/s1	BDQMQFQUJOMWAB-KQYNXXCUSA-N	Nc1[n+]([O-])cnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O	adenosine cyclic 3',5'-phosphate N1-oxide	C10H12N5O7P	3',5'-cyclic AMP N1-oxide		chebi:19834		reaxys	1231096;	;formula	C10H12N5O7P;	;pmid	24605759
chebi:8932				S-(4-Azidophenacyl)glutathione		InChI=1S/C18H22N6O7S/c19-12(18(30)31)5-6-15(26)22-13(17(29)21-7-16(27)28)8-32-9-14(25)10-1-3-11(4-2-10)23-24-20/h1-4,12-13H,5-9,19H2,(H,21,29)(H,22,26)(H,27,28)(H,30,31)/t12-,13-/m0/s1	S-(4-Azidophenacyl)glutathione	S-(p-Azidophenacyl)glutathione	466.470	N[C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(cc1)N=[N+]=[N-])C(=O)NCC(O)=O)C(O)=O	POHHFIIXXRDDJW-STQMWFEESA-N	C18H22N6O7S		chebi:16670		cas	73322-71-1;	;kegg	C11315;	;formula	C18H22N6O7S
chebi:36803				trans-dothiepin		CN(C)CC\\C=C1/c2ccccc2CSc2ccccc12	295.44278	PHTUQLWOUWZIMZ-GZTJUZNOSA-N	C19H21NS	InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+	(3E)-3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine		chebi:36798		beilstein	3616619;	;formula	C19H21NS
chebi:81405				N-Acetyldemethylphosphinothricin		209.13690	VMEBCHDZEJWXIU-YFKPBYRVSA-N	N-Adpt	CC(=O)N[C@@H](CCP(O)=O)C(O)=O	InChI=1S/C6H12NO5P/c1-4(8)7-5(6(9)10)2-3-13(11)12/h5,13H,2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t5-/m0/s1	C6H12NO5P		chebi:51569		cas	135093-66-2;	;kegg	C17949;	;formula	C6H12NO5P
chebi:46548				zardaverine		COc1cc(ccc1OC(F)F)-c1ccc(=O)[nH]n1	zardaverinum	6-(4-DIFLUOROMETHOXY-3-METHOXY-PHENYL)-2H-PYRIDAZIN-3-ONE	zardaverina	268.21620	HJMQDJPMQIHLPB-UHFFFAOYSA-N	C12H10F2N2O3	6-[4-(difluoromethoxy)-3-methoxyphenyl]pyridazin-3(2H)-one	6-(4-(Difluoromethoxy)-3-methoxyphenyl)-3(2H)-pyridazinone	zardaverine	InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)				cas	101975-10-4;	;lincs	LSM-2833;	;pmid	1700309	8369979	7925141	7684572	1648920	1426207	8035322	12952271	12387865	8392340	1723951	1787170	1665311	8381357	7644776;	;formula	C12H10F2N2O3;	;pdbechem	ZAR
chebi:52678				3-methoxyphenol		3-Hydroxyanisole	m-Methoxyphenol	1-Hydroxy-3-methoxybenzene	3-methoxyphenol	ASHGTJPOSUFTGB-UHFFFAOYSA-N	InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3	COc1cccc(O)c1	C7H8O2	Resorcinol monomethyl ether	124.13720	m-Hydroxyanisole	Resorcinol methyl ether	m-Guaiacol		chebi:25235		beilstein	1209898;	;formula	C7H8O2;	;gmelin	560498;	;cas	150-19-6;	;metacyc	CPD-15143;	;reaxys	1209898;	;pmid	23653125
chebi:57975				1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium		InChI=1S/C14H17N3O2/c1-10-12(5-7-18)4-3-6-17(10)9-13-8-15-11(2)16-14(13)19/h3-4,6,8,18H,5,7,9H2,1-2H3/p+1	C14H18N3O2	1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium	1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium cation	1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium(1+)	3-(2-hydroxyethyl)-1-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-2-methylpyridinium	260.31160	PINBHFPAOLBYDE-UHFFFAOYSA-O	Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1				formula	C14H18N3O2
chebi:79729				4-[1-Ethyl-2-(4-methylphenyl)butyl]phenol		268.39330	3-(p-Phenyl)-4-(p-tolyl)hexane	InChI=1S/C19H24O/c1-4-18(15-8-6-14(3)7-9-15)19(5-2)16-10-12-17(20)13-11-16/h6-13,18-20H,4-5H2,1-3H3	C19H24O	AUWUNEDFGHJFBH-UHFFFAOYSA-N	CCC(C(CC)c1ccc(O)cc1)c1ccc(C)cc1				kegg	C15217;	;formula	C19H24O
chebi:108554				2-[[5-[(1,3-benzothiazol-2-ylthio)methyl]-4-ethyl-1,2,4-triazol-3-yl]thio]-1-(3,4-dihydroxyphenyl)ethanone		APBXJKZUYAAVJS-UHFFFAOYSA-N	InChI=1S/C20H18N4O3S3/c1-2-24-18(11-29-20-21-13-5-3-4-6-17(13)30-20)22-23-19(24)28-10-16(27)12-7-8-14(25)15(26)9-12/h3-9,25-26H,2,10-11H2,1H3	458.581	CCN1C(=NN=C1SCC(=O)C2=CC(=C(C=C2)O)O)CSC3=NC4=CC=CC=C4S3	C20H18N4O3S3		chebi:76224		lincs	LSM-19928;	;formula	C20H18N4O3S3
chebi:84758				beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-hexadecanoylsphingosine		N-(hexadecanoyl)-1-b-lactosyl-sphing-4-enine	HLIJNIKSBCIDGO-QKLMXXKVSA-N	InChI=1S/C46H87NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h27,29,34-37,39-46,48-50,52-56H,3-26,28,30-33H2,1-2H3,(H,47,51)/b29-27+/t34-,35+,36+,37+,39-,40-,41+,42+,43+,44+,45+,46-/m0/s1	N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexadecanamide	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	LacCer(d18:1/16:0)	C46H87NO13	862.18190		chebi:17950		hmdb	HMDB06750;	;formula	C46H87NO13;	;lipid_maps_instance	LMSP0501AB03
chebi:73870				(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA(4-)		C43H64N7O17P3S	(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA	InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4,7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1	(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-coenzyme A(4-)	docosapentaenoyl-CoA(4-)	1075.99100	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	NDRVWKXEWNMEEO-HVGANWHPSA-J	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:77330		formula	C43H64N7O17P3S
chebi:74812		chebi:29520		apiforol		(2S)-apiforol	OC1C[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)cc1	InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,12-13,16-19H,7H2/t12?,13-/m0/s1	Apiforol	C15H14O5	flavan-4,4',5,7-tetrol	(2S)-2-(4-hydroxyphenyl)chromane-4,5,7-triol	leucoapigeninidin	RPKUCYSGAXIESU-ABLWVSNPSA-N	274.26870				wikipedia	Apiforol;	;kegg	C12124;	;formula	C15H14O5;	;cas	55167-29-8;	;reaxys	6734817;	;knapsack	C00008975;	;metacyc	CPD-11940
chebi:87585				(4-hexyl-2,5-dioxo-2,5-dihydro-3-furanyl)acetic acid		C12H16O5	InChI=1S/C12H16O5/c1-2-3-4-5-6-8-9(7-10(13)14)12(16)17-11(8)15/h2-7H2,1H3,(H,13,14)	CCCCCCC1=C(CC(O)=O)C(=O)OC1=O	(4-hexyl-2,5-dioxo-2,5-dihydrofuran-3-yl)acetic acid	240.25240	UMHSTRUKUXAWBA-UHFFFAOYSA-N	2-carboxymethyl-3-hexylmaleic acid anhydride		chebi:35951		reaxys	1430092;	;formula	C12H16O5
chebi:81584				2,2',4,4'-Tetrabromodiphenyl ether		1,1'-Oxybis(2,4-dibromobenzene)	XYBSIYMGXVUVGY-UHFFFAOYSA-N	Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1	2,4-dibromo-1-(2,4-dibromophenoxy)benzene	485.79100	2,2',4,4'-TetraBDE	1,1'-Oxybis[2,4-dibromobenzene], 9CI	Dibromophenyl ether	2,2',4,4'-Tetrabromodiphenyl ether	2,2'4,4'-Tetrabromodiphenyl ether	InChI=1S/C12H6Br4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H	PBDE-47	C12H6Br4O	1,1'-Oxybis(2,4-dibromo-Benzene	BDE 47	PBDE 47		chebi:35618		cas	5436-43-1;	;kegg	C18205;	;hmdb	HMDB37547;	;pmid	19539352	17937301	21237513	23014954	22885218;	;formula	C12H6Br4O
chebi:127557				N-[[(4R,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4CCCCC4)[C@H](C)CO	C27H40N2O5S	BAVJOCCOTRWQAG-UMEGOILYSA-N	504.684	InChI=1S/C27H40N2O5S/c1-19-16-29(20(2)18-30)35(32,33)26-14-13-23(21-9-7-8-10-21)15-24(26)34-25(19)17-28(3)27(31)22-11-5-4-6-12-22/h9,13-15,19-20,22,25,30H,4-8,10-12,16-18H2,1-3H3/t19-,20-,25-/m1/s1		chebi:35618		lincs	LSM-39114;	;formula	C27H40N2O5S
chebi:130775				[(8R,9R,10S)-6-(2-fluorophenyl)sulfonyl-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C28H31FN2O3S	CC1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)S(=O)(=O)C5=CC=CC=C5F	494.623	AYZWBNSPUGXEJF-ZRRKCSAHSA-N	InChI=1S/C28H31FN2O3S/c1-20-7-6-8-23(17-20)21-11-13-22(14-12-21)28-25-18-30(15-4-5-16-31(25)26(28)19-32)35(33,34)27-10-3-2-9-24(27)29/h2-3,6-14,17,25-26,28,32H,4-5,15-16,18-19H2,1H3/t25-,26+,28+/m0/s1				lincs	LSM-42324;	;formula	C28H31FN2O3S
chebi:77343				1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol		PI(18:0/18:2(9Z,12Z))	863.10650	18:0-18:2-PI	Phosphatidylinositol(18:0/18:2omega6)	KZVRAFHIKMDULK-HAVSRZFESA-N	InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40-45,48-52H,3-11,13,15-17,19,21-36H2,1-2H3,(H,53,54)/b14-12-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1	1-octadecanoyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phospho-1D-myo-inositol	C45H83O13P	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	PI(18:0/18:2)	PI(36:2)	1-18:0-2-18:2-phosphatidylinositol	PI(18:0/18:2omega6)	(2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(octadecanoyloxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate	1-stearoyl-2-linoleoyl-phosphatidylinositol	Phosphatidylinositol(18:0/18:2n6)	1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(18:0/18:2)	Phosphatidylinositol(36:2)	PI(18:0/18:2n6)		chebi:65090	chebi:90431		hmdb	HMDB09809;	;formula	C45H83O13P;	;lipid_maps_instance	LMGP06010956;	;cas	88587-96-6;	;reaxys	7615892;	;metacyc	CPD-8325
chebi:79700				AP 23573		C53H84NO14P	CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\\C=C(C)\\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\\C=C\\C=C\\C=C(C)\\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1OP(C)(C)=O	990.20610	BUROJSBIWGDYCN-GAUTUEMISA-N	InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1	Deforolimus	42-(Dimethylphosphinate)rapamycin		chebi:24995	chebi:25106		cas	572924-54-0;	;kegg	C15183	D08900;	;formula	C53H84NO14P
chebi:29236				protium atom		protio	hydrogen-1	(1)H	protium	(1)1H	1.00783	InChI=1S/H/i1+0	YZCKVEUIGOORGS-IGMARMGPSA-N	[1H]	H		chebi:49637		formula	H
chebi:80555				4-Hydroxy-N-desmethyltamoxifen		MHJBZVSGOZTKRH-IZHYLOQSSA-N	InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-	CC\\C(c1ccccc1)=C(/c1ccc(O)cc1)c1ccc(OCCNC)cc1	C25H27NO2	373.48740	Endoxifen				cas	112093-28-4;	;kegg	C16547;	;formula	C25H27NO2
chebi:89751				1,2-dihexadecanoyl-3-octadecanoyl-sn-glycerol		(2R)-2,3-bis(hexadecanoyloxy)propyl octadecanoate	Tracylglycerol(16:0/16:0/18:0)	Tracylglycerol(50:0)	1,2-dipalmitoyl-3-stearoyl-sn-glycerol	DQKMNCLZNGAXNX-VCZQVZGSSA-N	TG(16:0/16:0/18:0)	TAG(50:0)	835.375	C53H102O6	InChI=1S/C53H102O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3/t50-/m1/s1	TG(50:0)	1,2-dihexadecanoyl-3-octadecanoyl-sn-glycerol	TAG(16:0/16:0/18:0)	O([C@H](COC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCC		chebi:64615	chebi:85874		reaxys	20005772;	;hmdb	HMDB05357;	;pmid	20671299;	;formula	C53H102O6;	;lipid_maps_instance	LMGL03010004
chebi:90943				osimertinib		InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)	499.608	C28H33N7O2	CN1C=2C(C(C3=NC(NC4=C(OC)C=C(C(=C4)NC(C=C)=O)N(CCN(C)C)C)=NC=C3)=C1)=CC=CC2	DUYJMQONPNNFPI-UHFFFAOYSA-N	N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide		chebi:25235	chebi:22216		wikipedia	Osimertinib;	;lincs	LSM-6344;	;formula	C28H33N7O2;	;cas	1421373-65-0;	;reaxys	23334373;	;pmid	26620497	26720284	26515464	26720671	26729184
chebi:74761				2-methylhistamine		125.17160	2-(2-methyl-1H-imidazol-5-yl)ethanamine	C6H11N3	Cc1ncc(CCN)[nH]1	InChI=1S/C6H11N3/c1-5-8-4-6(9-5)2-3-7/h4H,2-3,7H2,1H3,(H,8,9)	XDKYTXBAVJELDQ-UHFFFAOYSA-N				lincs	LSM-37247;	;kegg	C17928;	;formula	C6H11N3;	;cas	34392-54-6;	;metacyc	CPD-10831;	;pmid	3783601	1151865;	;reaxys	907356
chebi:1444				3-Acetylenic fatty acyl thioesters		C4H2OSR2	3-Acetylenic fatty acyl thioesters	[*]SC(=O)CC#C[*]				kegg	C04235;	;formula	C4H2OSR2
chebi:99580				2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		YIAMBQQGWRAZTQ-YPMKZHJPSA-N	InChI=1S/C33H38N4O5S/c1-36-28-11-10-25(17-31(38)35-24-13-14-37(20-24)19-22-6-3-2-4-7-22)42-30(28)21-41-29-12-9-23(16-27(29)33(36)40)34-32(39)18-26-8-5-15-43-26/h2-9,12,15-16,24-25,28,30H,10-11,13-14,17-21H2,1H3,(H,34,39)(H,35,38)/t24-,25-,28+,30-/m1/s1	602.746	C33H38N4O5S	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6				lincs	LSM-10959;	;formula	C33H38N4O5S
chebi:94757				5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)-oxomethyl]amino]-2-thiophenecarboxylic acid		CC1CCC(CC1)C(=O)N(C2CCC(CC2)O)C3=C(SC(=C3)C#CC(C)(C)C)C(=O)O	WPMJNLCLKAKMLA-UHFFFAOYSA-N	InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)	C25H35NO4S	445.617		chebi:48436		lincs	LSM-5873;	;formula	C25H35NO4S
chebi:103244				LSM-14588		C22H26N4O3	DXALFQYFVAIBRG-IJXRJRJASA-N	CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3C)CN2C1=O)CO)C(=O)NCC4=CC=CC=N4	InChI=1S/C22H26N4O3/c1-3-6-14-8-9-17-20-19(21(28)24-11-15-7-4-5-10-23-15)16(13-27)18(25(20)2)12-26(17)22(14)29/h3-10,16,18-20,27H,11-13H2,1-2H3,(H,24,28)/t16-,18-,19+,20+/m0/s1	394.468		chebi:46770		lincs	LSM-14588;	;formula	C22H26N4O3
chebi:28766		chebi:9904	chebi:27256		uroporphyrinogen I		Uroporphyrinogen I	uroporphyrinogen-I	836.79472	OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O	C40H44N4O16	3,8,13,18-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropionic acid	uro'gen I	3,8,13,18-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropanoic acid	QTTNOSKSLATGQB-UHFFFAOYSA-N	InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)		chebi:27258		beilstein	605191;	;kegg	C05766;	;formula	C40H44N4O16;	;cas	1867-62-5;	;pmid	9019298	6724109	17345569;	;metacyc	CPD-11444
chebi:17726		chebi:10154	chebi:13526		[Glu(-Cys)]n-Gly		[Glu(-Cys)]n-Gly	Poly(gamma-glutamylcysteine)glycine	C2H5NO2(C8H12N2O4S)n	(gamma-Glutamylcysteine)n-glycine	poly(gamma-glutamylcysteine)glycine				kegg	C02471;	;formula	C2H5NO2(C8H12N2O4S)n
chebi:115431				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		C26H38F3N3O4	513.594	GMUJITXJIMGEOF-PNCHPQGNSA-N	InChI=1S/C26H38F3N3O4/c1-17-14-32(12-11-26(27,28)29)18(2)16-36-22-13-20(30-24(33)19-7-5-6-8-19)9-10-21(22)25(34)31(3)15-23(17)35-4/h9-10,13,17-19,23H,5-8,11-12,14-16H2,1-4H3,(H,30,33)/t17-,18-,23+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F		chebi:24995		lincs	LSM-26888;	;formula	C26H38F3N3O4
chebi:61866				beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc		InChI=1S/C78H131N3O61/c1-16(91)79-31-40(100)62(138-74-51(111)44(104)35(95)20(5-83)125-74)28(123-67(31)119)13-120-70-55(115)48(108)60(26(11-89)131-70)136-77-57(117)65(38(98)23(8-86)128-77)141-69-33(81-18(3)93)42(102)64(140-76-53(113)46(106)37(97)22(7-85)127-76)30(134-69)15-122-72-56(116)49(109)61(27(12-90)132-72)137-78-58(118)66(39(99)24(9-87)129-78)142-68-32(80-17(2)92)41(101)63(139-75-52(112)45(105)36(96)21(6-84)126-75)29(133-68)14-121-71-54(114)47(107)59(25(10-88)130-71)135-73-50(110)43(103)34(94)19(4-82)124-73/h19-78,82-90,94-119H,4-15H2,1-3H3,(H,79,91)(H,80,92)(H,81,93)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67-,68+,69+,70-,71-,72-,73+,74+,75+,76+,77+,78+/m1/s1	KTLVZCGTTOVJRL-AGCKKSFDSA-N	beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc	beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	C78H131N3O61	2086.85820				pmid	18678667;	;formula	C78H131N3O61
chebi:63280				beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc(1-)		beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc	C14H20NO11	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O	378.30870	DLGJWSVWTWEWBJ-UCFDOFRFSA-M	InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-1/t5-,7+,8+,9+,10+,11+,13+,14-/m0/s1	beta-D-4-deoxy-Delta(4)-GlcA-(1->3)-beta-D-GlcNAc(1)		chebi:132151	chebi:63551	chebi:35757		pmid	19416976;	;formula	C14H20NO11
chebi:69656				Caffeic acid ethyl ester		3,4-Dihydroxycinnamic acid ethyl ester	208.21060	Ethyl caffeate	C11H12O4	CCOC(=O)\\C=C\\c1ccc(O)c(O)c1	InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+	WDKYDMULARNCIS-GQCTYLIASA-N		chebi:24689		chemidplus	0000102374;	;formula	C11H12O4;	;pmid	21962208
chebi:95040				2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide		393.561	InChI=1S/C23H39NO4/c1-7-8-9-10-11-12-13-14-15-23(2,3)22(25)24-21-19(27-5)16-18(26-4)17-20(21)28-6/h16-17H,7-15H2,1-6H3,(H,24,25)	C23H39NO4	WAFNZAURAWBNDZ-UHFFFAOYSA-N	CCCCCCCCCCC(C)(C)C(=O)NC1=C(C=C(C=C1OC)OC)OC		chebi:13248		lincs	LSM-6282;	;formula	C23H39NO4
chebi:80924				Lanosol		OCc1cc(O)c(O)c(Br)c1Br	297.92900	InChI=1S/C7H6Br2O3/c8-5-3(2-10)1-4(11)7(12)6(5)9/h1,10-12H,2H2	GKZCMEUEEFOXIJ-UHFFFAOYSA-N	2,3-Dibromo-4,5-dihydroxybenzyl alcohol	C7H6Br2O3				cas	4950-06-5;	;kegg	C17098;	;formula	C7H6Br2O3
chebi:106163				LSM-17524		C22H35N3O5S	CCCNC(=O)N(C)C[C@@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C=CC)[C@H](C)CO)C	InChI=1S/C22H35N3O5S/c1-6-8-18-9-10-21-19(12-18)30-20(14-24(5)22(27)23-11-7-2)16(3)13-25(17(4)15-26)31(21,28)29/h6,8-10,12,16-17,20,26H,7,11,13-15H2,1-5H3,(H,23,27)/t16-,17+,20+/m0/s1	453.597	BVEGZLWFKAUDHP-SQGPQFPESA-N				lincs	LSM-17524;	;formula	C22H35N3O5S
chebi:41696		chebi:41748	chebi:41661	chebi:41783		N-carboxy-L-methionine		InChI=1S/C6H11NO4S/c1-12-3-2-4(5(8)9)7-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1	N-carboxymethionine	C6H11NO4S	CSCC[C@H](NC(O)=O)C(O)=O	N-carboxy-L-methionine	193.22100	LWQBAQJPCYBWJQ-BYPYZUCNSA-N		chebi:83822		pdbechem	CXM;	;reaxys	6324600;	;formula	193.22100	C6H11NO4S
chebi:120480				1-(2-chlorophenyl)-3-[[(1-ethyl-2-methyl-5-benzimidazolyl)-oxomethyl]amino]thiourea		C18H18ClN5OS	387.888	InChI=1S/C18H18ClN5OS/c1-3-24-11(2)20-15-10-12(8-9-16(15)24)17(25)22-23-18(26)21-14-7-5-4-6-13(14)19/h4-10H,3H2,1-2H3,(H,22,25)(H2,21,23,26)	CCN1C(=NC2=C1C=CC(=C2)C(=O)NNC(=S)NC3=CC=CC=C3Cl)C	NNCVEWUIOQOTKU-UHFFFAOYSA-N				lincs	LSM-31923;	;formula	C18H18ClN5OS
chebi:47131		chebi:72473		5-bromouridine 5'-monophosphate		5-bromouridine 5'-phosphate	IDPVUMJNEZFMNU-UAKXSSHOSA-N	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(Br)c(=O)[nH]c1=O	5-Brump	403.07700	C9H12BrN2O9P	5-bromouridine 5'-(dihydrogen phosphate)	5-bromo-5'-uridylic acid	5-Br-UMP	InChI=1S/C9H12BrN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1		chebi:39457		cas	2149-79-3;	;pdbechem	5BU;	;reaxys	53325;	;formula	C9H12BrN2O9P;	;pmid	1589570
chebi:67039				prenylcysteinate		prenylcysteinates		chebi:63470		formula	
chebi:82200				Chloroxuron		290.74500	InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-4-3-5-14(10-12)20-13-8-6-11(16)7-9-13/h3-10H,1-2H3,(H,17,19)	C15H15ClN2O2	CN(C)C(=O)Nc1cccc(Oc2ccc(Cl)cc2)c1	IUNBHEGRIBDSIH-UHFFFAOYSA-N		chebi:35618		cas	1982-47-4;	;kegg	C19075;	;formula	C15H15ClN2O2
chebi:97963				2-[(3S,6aS,8R,10aS)-1-(2-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methylpiperazin-1-yl)ethanone		449.517	JLPSQBARJGYMKN-KJNZLNQQSA-N	CN1CCN(CC1)C(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)C4=CC=CC=C4F)O	C23H32FN3O5	InChI=1S/C23H32FN3O5/c1-25-8-10-26(11-9-25)22(29)12-17-6-7-20-21(32-17)15-31-14-16(28)13-27(20)23(30)18-4-2-3-5-19(18)24/h2-5,16-17,20-21,28H,6-15H2,1H3/t16-,17+,20-,21+/m0/s1				lincs	LSM-9342;	;formula	C23H32FN3O5
chebi:111484				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		471.633	RZKDUVXCVDUJNN-RRQZXNHTSA-N	C27H41N3O4	InChI=1S/C27H41N3O4/c1-18-14-30(19(2)17-31)27(33)23-13-22(28-26(32)21-9-10-21)11-12-24(23)34-25(18)16-29(3)15-20-7-5-4-6-8-20/h11-13,18-21,25,31H,4-10,14-17H2,1-3H3,(H,28,32)/t18-,19-,25+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO				lincs	LSM-22940;	;formula	C27H41N3O4
chebi:96106				1-[[(2R,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		LFKRZQVCQDAKMN-FONBTEPMSA-N	C32H33FN4O4	556.628	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	InChI=1S/C32H33FN4O4/c1-20-17-37(21(2)19-38)31(39)27-15-24(23-10-6-11-25(33)14-23)16-34-30(27)41-29(20)18-36(3)32(40)35-28-13-7-9-22-8-4-5-12-26(22)28/h4-16,20-21,29,38H,17-19H2,1-3H3,(H,35,40)/t20-,21+,29-/m0/s1				lincs	LSM-7485;	;formula	C32H33FN4O4
chebi:90009				SM(d18:0/20:2(11Z,14Z))		CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)O	755.104	InChI=1S/C43H83N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,34,36,41-42,46H,6-13,15,17-19,22-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b16-14-,21-20-,36-34+/t41-,42+/m0/s1	C43H83N2O6P	YVTVVJRJLRHYSJ-XJRFMCMQSA-N	(2-{[(2S,3R,4E)-3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienamido]octadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium	C20:2 Sphingomyelin	N-(15Z-Tetracosenoyl)-sphing-4-enine-1-phosphocholine		chebi:64583		wikipedia	Sphingomyelin;	;hmdb	HMDB13465;	;pmid	24023812	22546835;	;formula	C43H83N2O6P
chebi:63705				(11R,16R)-misoprostol		CCCC[C@@](C)(O)C\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC	382.53410	InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22-/m1/s1	C22H38O5	methyl (11alpha,13E,16R)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate	OJLOPKGSLYJEMD-ULZKJYGBSA-N		chebi:63691		reaxys	6092904;	;formula	C22H38O5
chebi:70947				N-hexacosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		InChI=1S/C48H99N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-34-37-40-47(52)49-45(43-57-58(54,55)56-42-41-50(4,5)6)48(53)46(51)39-36-33-30-28-27-29-32-35-38-44(2)3/h44-46,48,51,53H,7-43H2,1-6H3,(H-,49,52,54,55)/t45-,46+,48-/m0/s1	C48H99N2O7P	LSQMWRYAYJLQRL-QSYYFJFSSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	847.28260		chebi:70776		formula	C48H99N2O7P
chebi:28275		chebi:1408	chebi:19911		3,5-dinitro-L-tyrosine		271.18378	3,5-Dinitro-L-tyrosine	InChI=1S/C9H9N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1	(2S)-2-amino-3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid	C9H9N3O7	SAZOSDSFLRXREA-YFKPBYRVSA-N	3,5-dinitro-L-tyrosine	N[C@@H](Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O)C(O)=O		chebi:83822		cas	18386-16-8	17360-11-1;	;beilstein	3221783;	;kegg	C03225;	;formula	C9H9N3O7
chebi:109534				5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one		C29H34O15	622.572	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O	DUXQKCCELUKXOE-NCNDPSPSSA-N	InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29-/m0/s1				lincs	LSM-20935;	;formula	C29H34O15
chebi:9124				sertraline hydrochloride		Cl.[H][C@]1(CC[C@H](NC)c2ccccc12)c1ccc(Cl)c(Cl)c1	(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride	Lustral	sertraline HCl	(+)-sertraline hydrochloride	(+)-cis-(1S,4S)-1-methylamino-4-(3,4-dichlorophenyl)tetralin hydrochloride	342.69100	(1S-cis)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride	(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-aminium chloride	C17H18Cl3N	InChI=1S/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m0./s1	BLFQGGGGFNSJKA-XHXSRVRCSA-N	Zoloft				wikipedia	Sertraline;	;kegg	D00825;	;hmdb	HMDB05010;	;formula	C17H18Cl3N;	;patent	US2008161412;	;cas	79559-97-0;	;drugbank	DB01104;	;pmid	19026250	21070110	12093324	20393946	20457874	10184609	19584964	21456103	18980823	19370626	19502000	12452737	12701343	17661734	8675965	21823671	20383937	12387695	8342482	12772794	20953053	14596660;	;reaxys	5783715
chebi:82724				ovothiol B zwitterion		C[NH2+][C@@H](Cc1c(S)ncn1C)C([O-])=O	215.27300	VBMIRSPJYVMQOI-YFKPBYRVSA-N	(2S)-2-(methylazaniumyl)-3-(1-methyl-4-sulfanyl-1H-imidazol-5-yl)propanoate	InChI=1S/C8H13N3O2S/c1-9-5(8(12)13)3-6-7(14)10-4-11(6)2/h4-5,9,14H,3H2,1-2H3,(H,12,13)/t5-/m0/s1	C8H13N3O2S		chebi:59869		pmid	21247153;	;formula	C8H13N3O2S
chebi:52071				dextran		(1,6-alpha-D-Glucosyl)m	Dextran 40	(1,6-alpha-D-Glucosyl)m+1	dextrane	dextrano	dextrans	dextranum	Dextran 70	(1,6-alpha-D-Glucosyl)n	(1,6-alpha-D-Glucosyl)n+1	dextran	Dextran 75	1,6-alpha-D-Glucan		chebi:18269		cas	9004-54-0;	;kegg	D06541	G10502	D00060	C00372;	;pmid	8154046;	;formula	
chebi:102111				(2R,3R,4R)-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]-2-azetidinecarbonitrile		365.494	InChI=1S/C21H23N3OS/c1-4-17-12-23-21(26-17)24-18(11-22)20(19(24)13-25)16-9-7-15(8-10-16)6-5-14(2)3/h7-10,12,14,18-20,25H,4,13H2,1-3H3/t18-,19-,20+/m0/s1	C21H23N3OS	CCC1=CN=C(S1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C#CC(C)C)CO	DBBLKINRPPNEJI-SLFFLAALSA-N				lincs	LSM-13471;	;formula	C21H23N3OS
chebi:30912		chebi:23601	chebi:18886	chebi:10539	chebi:500		1-piperideine-2-carboxylic acid		Delta(1)-piperidine-2-carboxylic acid	1,2-Didehydropiperidine-2-carboxylate	3,4,5,6-tetrahydropyridine-2-carboxylic acid	C6H9NO2	GEJXSVNGWOSZPC-UHFFFAOYSA-N	OC(=O)C1=NCCCC1	InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)	127.14120		chebi:26148		cas	2756-89-0;	;beilstein	110800;	;kegg	C01258	C04092;	;formula	C6H9NO2
chebi:67814				Neurosporaside peracetate		1879.16720	InChI=1S/C92H151NO38/c1-16-18-20-22-24-26-28-30-31-32-33-34-35-36-37-39-41-43-45-47-49-70(108)88(110)93-68(75(109)69(107)48-46-44-42-40-38-29-27-25-23-21-19-17-2)50-113-89-84(124-65(13)104)80(120-61(9)100)78(118-59(7)98)73(128-89)53-114-90-85(125-66(14)105)81(121-62(10)101)79(119-60(8)99)74(129-90)54-115-91-86(82(122-63(11)102)76(116-57(5)96)71(127-91)51-111-55(3)94)131-92-87(126-67(15)106)83(123-64(12)103)77(117-58(6)97)72(130-92)52-112-56(4)95/h68-87,89-92,107-109H,16-54H2,1-15H3,(H,93,110)/t68-,69+,70+,71+,72+,73+,74+,75-,76-,77+,78-,79-,80-,81-,82-,83-,84+,85+,86+,87+,89+,90+,91+,92+/m0/s1	[H][C@@]1(O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)O[C@H]1[C@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H](NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCCCC)[C@H](O)[C@H](O)CCCCCCCCCCCCCC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	BFMZDAHVXVLZEQ-FZOJFUJKSA-N	C92H151NO38		chebi:62941		pmid	21425845;	;formula	C92H151NO38
chebi:123972				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	C25H33N3O6S	InChI=1S/C25H33N3O6S/c1-17-14-28(18(2)16-29)25(31)21-13-20(26-24(30)12-19-8-6-5-7-9-19)10-11-22(21)34-23(17)15-27(3)35(4,32)33/h5-11,13,17-18,23,29H,12,14-16H2,1-4H3,(H,26,30)/t17-,18+,23-/m1/s1	503.613	DSCRZSGNLFEQTL-IEGUWTFLSA-N		chebi:22160		lincs	LSM-35414;	;formula	C25H33N3O6S
chebi:28078		chebi:1807	chebi:20340		4-chlorophenol		p-chlorophenol	128.55600	WXNZTHHGJRFXKQ-UHFFFAOYSA-N	InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H	C6H5ClO	Oc1ccc(Cl)cc1	4-chlorophenol	p-Chlorophenol	4-Chlorophenol	Parachlorophenol		chebi:38857		cas	106-48-9;	;lincs	LSM-2913;	;kegg	C02124	D00149;	;pdbechem	4CH;	;formula	C6H5ClO;	;gmelin	2902;	;um-bbd_compid	c0295;	;beilstein	507004;	;reaxys	507004;	;pmid	24390833	24473310	10848923	24583212	24725749	24762698	24279624	24926596	24794625;	;metacyc	CPD-10870
chebi:91693				5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-4-one		C21H20O10	SGEWCQFRYRRZDC-YWFAZRBLSA-N	InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21?/m1/s1	432.378	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O				lincs	LSM-1538;	;formula	C21H20O10
chebi:63310				mycinamicin IV(1+)		InChI=1S/C37H61NO11/c1-11-29-26(20-45-37-35(44-10)34(43-9)31(41)25(6)47-37)14-12-13-15-28(39)22(3)18-23(4)33(21(2)16-17-30(40)48-29)49-36-32(42)27(38(7)8)19-24(5)46-36/h12-17,21-27,29,31-37,41-42H,11,18-20H2,1-10H3/p+1/b14-12+,15-13+,17-16+/t21-,22+,23-,24+,25+,26+,27-,29+,31+,32+,33+,34+,35+,36-,37+/m0/s1	696.88830	mycinamicin IV	[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside	C37H62NO11	CC[C@H]1OC(=O)\\C=C\\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\C=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	mycinamicin IV cation	DBTIHDIIXPQOFR-JMHKOBKLSA-O				formula	C37H62NO11
chebi:8450				procymidone		InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3/t12-,13+	QXJKBPAVAHBARF-BETUJISGSA-N	Dicyclidine	N-(3',5'-Dichlorophenyl)-1,2-dimethylcyclopropane-1,2-dicarboximide	C13H11Cl2NO2	3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione	C[C@]12C[C@@]1(C)C(=O)N(C2=O)c1cc(Cl)cc(Cl)c1	284.13800		chebi:87197		pesticides	procymidone;	;kegg	C10986;	;formula	C13H11Cl2NO2;	;cas	32809-16-8;	;pmid	23722685	25306325	25111804	23620351	22689906;	;reaxys	1539058
chebi:59859				benzyl ether		benzylic ether	benzylic ethers	benzyl ethers		chebi:25698		
chebi:104803				(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		InChI=1S/C27H47N3O4/c1-8-14-29(7)18-26-20(2)17-30(21(3)19-31)27(32)24-16-23(28(5)6)12-13-25(24)34-22(4)11-9-10-15-33-26/h12-13,16,20-22,26,31H,8-11,14-15,17-19H2,1-7H3/t20-,21+,22+,26-/m0/s1	KFCLPYACNRFGCM-BOCITWAFSA-N	477.681	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C	C27H47N3O4		chebi:24995		lincs	LSM-16166;	;formula	C27H47N3O4
chebi:128830				1-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		722.917	IELFLNMYHKZCGM-VAQOQGKESA-N	InChI=1S/C37H46N4O7S2/c1-25-22-41(26(2)24-42)36(43)31-21-29(39-50(45,46)35-16-10-20-49-35)17-18-33(31)48-27(3)11-7-8-19-47-34(25)23-40(4)37(44)38-32-15-9-13-28-12-5-6-14-30(28)32/h5-6,9-10,12-18,20-21,25-27,34,39,42H,7-8,11,19,22-24H2,1-4H3,(H,38,44)/t25-,26+,27-,34+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54	C37H46N4O7S2		chebi:24995		lincs	LSM-40382;	;formula	C37H46N4O7S2
chebi:46195		chebi:2386	chebi:46191		paracetamol		p-hydroxyphenolacetamide	Acenol	4'-hydroxyacetanilide	acetaminofen	RZVAJINKPMORJF-UHFFFAOYSA-N	InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)	p-Acetylaminophenol	4-acetamidophenol	C8H9NO2	p-acetaminophenol	CC(=O)Nc1ccc(O)cc1	Panadol	Acetaminophen	151.16260	Paracetamol	Acetaminofen	4-(Acetylamino)phenol	APAP	N-(4-hydroxyphenyl)acetamide	N-acetyl-p-aminophenol	p-hydroxyacetanilide	paracetamol	acetaminophene	p-acetamidophenol	Tylenol	paracetamolum		chebi:22160		wikipedia	Acetaminophen;	;lincs	LSM-5533;	;kegg	C06804	D00217;	;formula	151.16260	C8H9NO2;	;cas	103-90-2;	;metacyc	CPD-7669;	;reaxys	2208089;	;beilstein	2208089;	;pdbechem	TYL;	;hmdb	HMDB01859;	;drugbank	DB00316;	;pmid	7602118	21108564	16716555	25128677	11304127	22770225
chebi:114024				(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(5-pyrimidinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C27H33N5O3/c1-18-7-5-6-8-23(18)22-9-24-26(30-12-22)35-25(15-31(4)14-21-10-28-17-29-11-21)19(2)13-32(27(24)34)20(3)16-33/h5-12,17,19-20,25,33H,13-16H2,1-4H3/t19-,20+,25+/m0/s1	C27H33N5O3	475.584	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)CC4=CN=CN=C4)[C@H](C)CO	XPLVEXAVWRQRFN-WZOHSFFVSA-N				lincs	LSM-25456;	;formula	C27H33N5O3
chebi:1639				3-oxopalmitoyl-[acyl-carrier protein]		285.46500	CCCCCCCCCCCCCC(=O)CC(=O)S[*]	C16H29O2SR	3-Oxohexadecanoyl-[acyl-carrier protein]	3-Oxohexadecanoyl-[acp]		chebi:84646		kegg	C05762;	;formula	C16H29O2SR;	;lipid_maps_instance	LMFA07060019
chebi:63656				9beta-pimara-7,15-dien-19-ol		288.46750	[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@@](C)(CO)CCC[C@]21C)C=C	C20H32O	[(1S,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-yl]methanol	9beta-pimara-7,15-dien-19-ol	DUEINKIQNGZKPL-USYVTKNRSA-N	(9beta)-pimara-7,15-dien-19-ol	InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1		chebi:15734		pmid	21175892;	;formula	C20H32O
chebi:67621				chaetoviridin I		CC[C@H](C)\\C=C\\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C4=C(OC(O1)C2(O)C34O)C(C)C(C)O	(9aS)-8-chloro-9b,9c-dihydroxy-3-(3-hydroxybutan-2-yl)-9a-methyl-6-[(1E,3S)-3-methylpent-1-en-1-yl]-4a,9a,9b,9c-tetrahydro-2H,9H-furo[4,3,2-de]pyrano[4,3,2-ij]isochromene-2,9-dione	MYEDOZFFLHARPQ-MDJFZDGJSA-N	466.90900	InChI=1S/C23H27ClO8/c1-6-10(2)7-8-13-9-14-16(24)18(26)21(5)23(29)15(19(27)32-21)17(11(3)12(4)25)31-20(30-13)22(14,23)28/h7-12,20,25,28-29H,6H2,1-5H3/b8-7+/t10-,11?,12?,20?,21+,22?,23?/m0/s1	C23H27ClO8		chebi:37581	chebi:35681	chebi:51689		pmid	21548578;	;formula	C23H27ClO8;	;reaxys	21577527
chebi:120627				6-[[(2-chlorophenyl)methyl-methylamino]methyl]-N2-(2-methylphenyl)-1,3,5-triazine-2,4-diamine		InChI=1S/C19H21ClN6/c1-13-7-3-6-10-16(13)22-19-24-17(23-18(21)25-19)12-26(2)11-14-8-4-5-9-15(14)20/h3-10H,11-12H2,1-2H3,(H3,21,22,23,24,25)	CC1=CC=CC=C1NC2=NC(=NC(=N2)N)CN(C)CC3=CC=CC=C3Cl	368.864	RQLJXERUHJDFLW-UHFFFAOYSA-N	C19H21ClN6				lincs	LSM-32069;	;formula	C19H21ClN6
chebi:2333				9-Hydroxy-2-nitrofluorene		C13H9NO3	9-OHNF	227.216	ZUXWEWNCAHRWBV-UHFFFAOYSA-N	OC1c2ccccc2-c2ccc(cc12)[N+]([O-])=O	InChI=1S/C13H9NO3/c15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)13/h1-7,13,15H	9-Hydroxy-2-nitrofluorene				cas	28149-15-7;	;kegg	C10924;	;formula	C13H9NO3
chebi:113025				5-bromo-N-(pyridin-4-ylmethyl)-2-thiophenesulfonamide		InChI=1S/C10H9BrN2O2S2/c11-9-1-2-10(16-9)17(14,15)13-7-8-3-5-12-6-4-8/h1-6,13H,7H2	C1=CN=CC=C1CNS(=O)(=O)C2=CC=C(S2)Br	QSMVBOULCKMAMR-UHFFFAOYSA-N	333.227	C10H9BrN2O2S2				lincs	LSM-24435;	;formula	C10H9BrN2O2S2
chebi:28349		chebi:13778	chebi:10291	chebi:22422		alpha-L-fucoside		alpha-L-Fucoside	163.14850	C[C@@H]1O[C@@H](O[*])[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-fucosides	an alpha-L-fucoside	C6H11O5R				kegg	C02475;	;formula	C6H11O5R
chebi:7071		chebi:21448		N,N-diethyl-m-toluamide		191.26950	diethyltoluamide	Detamide	Flypel	dietiltoluamida	deet	Metadelphene	m-Delphene	DEET	InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3	Autan	3-methyl-N,N-diethylbenzamide	Muscol	C12H17NO	MMOXZBCLCQITDF-UHFFFAOYSA-N	Repel	diethyl toluamide	N,N-diethyl-3-methylbenzamide	diethyltoluamidum	CCN(CC)C(=O)c1cccc(C)c1		chebi:22702	chebi:29347		wikipedia	DEET;	;pesticides	diethyltoluamide;	;lincs	LSM-4114;	;kegg	D02379	C10935;	;formula	C12H17NO;	;cas	134-62-3;	;reaxys	2046711;	;pdbechem	DE3;	;pmid	2499696	20797533	23167529	23261834	20963476	3352115	7564300	23407786	22289669	21937991	25748344	8187533	23437043
chebi:101240				2-[(2R,4aR,12aR)-8-[[(2-fluorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		QVBIDJFZXMTPPC-VMRPVKRXSA-N	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)OC	C24H25FN2O6	InChI=1S/C24H25FN2O6/c1-27-19-9-8-15(12-22(28)31-2)33-21(19)13-32-20-10-7-14(11-17(20)24(27)30)26-23(29)16-5-3-4-6-18(16)25/h3-7,10-11,15,19,21H,8-9,12-13H2,1-2H3,(H,26,29)/t15-,19-,21+/m1/s1	456.464				lincs	LSM-12608;	;formula	C24H25FN2O6
chebi:5051				Fexofenadine hydrochloride		Allegra (TN)	Fexofenadine hydrochloride	C32H39NO4.HCl				cas	153439-40-8	138452-21-8;	;kegg	D00671;	;formula	C32H39NO4.HCl
chebi:76574				chartaceone A2		458.50240	InChI=1S/C28H26O6/c29-21-17-24-27(22(30)16-23(34-24)19-10-5-2-6-11-19)28(33)26(21)20(12-7-13-25(31)32)15-14-18-8-3-1-4-9-18/h1-6,8-11,14-15,17,20,23,29,33H,7,12-13,16H2,(H,31,32)/b15-14+/t20-,23+/m0/s1	OC(=O)CCC[C@@H](\\C=C\\c1ccccc1)c1c(O)cc2O[C@H](CC(=O)c2c1O)c1ccccc1	SBOVSSLXUHHHLZ-QWDFLICISA-N	(5S,6E)-5-[(2R)-5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-chromen-6-yl]-7-phenylhept-6-enoic acid	C28H26O6		chebi:76572		pmid	22050318;	;formula	C28H26O6;	;reaxys	22123624
chebi:60647				2-hydroxypentanoic acid		InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)	alpha-hydroxy-n-valeric acid	118.13110	2-Hydroxyvaleric acid	C5H10O3	alpha-hydroxyvaleric acid	2-hydroxypentanoic acid	CCCC(O)C(O)=O	JRHWHSJDIILJAT-UHFFFAOYSA-N		chebi:49302		hmdb	HMDB01863;	;formula	C5H10O3;	;lipid_maps_instance	LMFA01050007;	;cas	617-31-2;	;reaxys	1721166;	;pmid	22770225	17439666
chebi:84834				O-hexanoyl-L-carnitine		O-hexanoyl-(R)-carnitine	hexanoyl-L-carnitine	VVPRQWTYSNDTEA-LLVKDONJSA-N	[C@H](OC(CCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]	L-Hexanoylcarnitine	(R)-Caproylcarnitine	C13H25NO4	InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m1/s1	(R)-hexanoylcarnitine	(3R)-3-(hexanoyloxy)-4-(trimethylazaniumyl)butanoate	259.342		chebi:75659	chebi:70749	chebi:133445		cas	22671-29-0;	;hmdb	HMDB00756;	;reaxys	6293309;	;formula	C13H25NO4;	;pmid	23485643
chebi:5123				fluphenazine		Triflumethazine	Fluorfenazine	Fluphenazine	4-(3-(-trifluoromethyl-10-phenothiazyl)-propyl)-1-piperazineethanol	Fluorophenazine	4-(3-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)propyl)-1-piperazineethanol	2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethan-1-ol	fluphenazinum	4-(3-(2-trifluoromethyl-10-phenothiazyl)-propyl)-1-piperazineethanol	Fluorphenazine	2-(trifluoromethyl)-10-(3-(1-(beta-hydroxyethyl)-4-piperazinyl)propyl)phenothiazine	10-(3'-(4''-(beta-hydroxyethyl)-1''-piperazinyl)-propyl)-3-trifluoromethylphenothiazine	PLDUPXSUYLZYBN-UHFFFAOYSA-N	C22H26F3N3OS	fluphenazine	2-(4-(3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl)-1-piperazinyl)ethanol	10-(3-(2-hydroxyethyl)piperazinopropyl)-2-(trifluoromethyl)phenothiazine	437.52200	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1	InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2	flufenazina	1-(2-hydroxyethyl)-4-(3-(trifluoromethyl-10-phenothiazinyl)propyl)-piperazine				wikipedia	Fluphenazine;	;lincs	LSM-3226;	;kegg	C07010	D07977;	;formula	C22H26F3N3OS;	;beilstein	61643	1189506;	;patent	US3194733	GB829246	GB833474	US3058979;	;reaxys	61643;	;cas	69-23-8;	;hmdb	HMDB14761;	;gmelin	1231182;	;drugbank	DB00623;	;pmid	16839522	25595294	16117689	1650428	13950763	5128930
chebi:129931				4-[[(6R,7S,8R)-8-(hydroxymethyl)-2-oxo-7-[4-(3-pyridinyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-4-yl]methyl]benzoic acid methyl ester		C27H27N3O4	InChI=1S/C27H27N3O4/c1-34-27(33)21-6-4-18(5-7-21)14-29-15-23-26(24(17-31)30(23)25(32)16-29)20-10-8-19(9-11-20)22-3-2-12-28-13-22/h2-13,23-24,26,31H,14-17H2,1H3/t23-,24-,26-/m0/s1	457.522	COC(=O)C1=CC=C(C=C1)CN2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CN=CC=C5	UKHLHKFXXKIOBA-GNKBHMEESA-N				lincs	LSM-41482;	;formula	C27H27N3O4
chebi:87239				diacylglycerol 40:0		C43H84O5	681.1241	[*]OCC(CO[*])O[*]	diacylglycerol (40:0)	DG(40:0)		chebi:18035		pmid	23740967;	;formula	C43H84O5
chebi:67647				7-methoxytricin		COc1cc(O)c2c(c1)oc(cc2=O)-c1cc(OC)c(O)c(OC)c1	7,3',5'-tri-O-methyltricetin	InChI=1S/C18H16O7/c1-22-10-6-11(19)17-12(20)8-13(25-14(17)7-10)9-4-15(23-2)18(21)16(5-9)24-3/h4-8,19,21H,1-3H3	VIKKUMIXGIDYKY-UHFFFAOYSA-N	5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-4H-chromen-4-one	C18H16O7	344.31540	5,4'-dihydroxy-7,3',5'-trimethoxyflavone		chebi:27124		pmid	21469695;	;formula	C18H16O7;	;reaxys	5623920
chebi:121693				3-(2-oxo-1,3-benzoxazol-3-yl)-N-phenylpropanamide		IUGHQEKVXISSCI-UHFFFAOYSA-N	282.295	InChI=1S/C16H14N2O3/c19-15(17-12-6-2-1-3-7-12)10-11-18-13-8-4-5-9-14(13)21-16(18)20/h1-9H,10-11H2,(H,17,19)	C1=CC=C(C=C1)NC(=O)CCN2C3=CC=CC=C3OC2=O	C16H14N2O3				lincs	LSM-33136;	;formula	C16H14N2O3
chebi:89733				PC(16:1(9Z)/18:3(9Z,12Z,15Z))		PC(34:4)	Phosphatidylcholine(16:1w7/18:3w3)	Phosphatidylcholine(16:1n7/18:3n3)	Lecithin	PC(16:1/18:3)	Phosphatidylcholine(16:1/18:3)	754.030	GPCho(34:4)	GPCho(16:1n7/18:3n3)	PC aa C34:4	1-Palmitoleoyl-2-a-linolenoyl-sn-glycero-3-phosphocholine	1-Palmitoleoyl-2-alpha-linolenoyl-sn-glycero-3-phosphocholine	MMUCLZZSNHBNFL-KBTBXKTRSA-N	PC(16:1n7/18:3n3)	GPCho(16:1/18:3)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(16:1w7/18:3w3)	C42H76NO8P	PC(16:1w7/18:3w3)	Phosphatidylcholine(34:4)	InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,40H,6-7,9,11-13,15,18,22-39H2,1-5H3/b10-8-,16-14-,19-17-,21-20-/t40-/m1/s1	(2-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08008;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H76NO8P;	;pmid	24023812
chebi:129630				LSM-41181		CCC(=O)N1CC2(C1)[C@@H]([C@H](N2S(=O)(=O)C)CO)C3=CC=C(C=C3)C=CC	InChI=1S/C19H26N2O4S/c1-4-6-14-7-9-15(10-8-14)18-16(11-22)21(26(3,24)25)19(18)12-20(13-19)17(23)5-2/h4,6-10,16,18,22H,5,11-13H2,1-3H3/t16-,18-/m1/s1	378.488	C19H26N2O4S	XJAHBTLOJHBYDS-SJLPKXTDSA-N				lincs	LSM-41181;	;formula	C19H26N2O4S
chebi:85887				alpha-Neup5Gc-(2->8)-alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc		Neu5Gcalpha2-8Neu5Gcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAc	1363.18950	alpha-N-glycoloylneuraminyl-(2->8)-alpha-N-glycoloylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine	C50H82N4O39	InChI=1S/C50H82N4O39/c1-13(63)51-27-33(74)37(21(9-59)83-43(27)78)87-45-35(76)41(30(71)18(6-56)84-45)89-44-28(52-14(2)64)34(75)38(22(10-60)86-44)88-46-36(77)42(31(72)19(7-57)85-46)93-50(48(81)82)4-16(66)26(54-24(69)12-62)40(92-50)32(73)20(8-58)90-49(47(79)80)3-15(65)25(53-23(68)11-61)39(91-49)29(70)17(67)5-55/h15-22,25-46,55-62,65-67,70-78H,3-12H2,1-2H3,(H,51,63)(H,52,64)(H,53,68)(H,54,69)(H,79,80)(H,81,82)/t15-,16-,17+,18+,19+,20+,21+,22+,25+,26+,27+,28+,29+,30-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41-,42-,43?,44-,45-,46-,49+,50-/m0/s1	alpha-Neu5Gc-(2->8)-alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc	LYLBMFUJWZTKRB-RKGZRMJLSA-N	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O5)[C@H](O)[C@@H](CO)O[C@@]5(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O	Neu5Gca2-8Neu5Gca2-3Galb1-4GlcNAcb1-3Galb1-4GlcNAc	3,5-dideoxy-5-(2-hydroxyacetamido)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-(2-hydroxyacetamido)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	N-glycoloyl-alpha-neuraminyl-(2->8)-N-glycoloyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl--D-glucosamine	3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose				pmid	25568069;	;formula	C50H82N4O39
chebi:111656				(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		InChI=1S/C25H33Cl2N3O3/c1-16-12-30(17(2)15-31)25(32)20-11-19(28(3)4)7-9-23(20)33-24(16)14-29(5)13-18-6-8-21(26)22(27)10-18/h6-11,16-17,24,31H,12-15H2,1-5H3/t16-,17-,24+/m0/s1	494.455	QSGCCBXTIZPHMD-WOGXIUBCSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	C25H33Cl2N3O3		chebi:23697		lincs	LSM-23070;	;formula	C25H33Cl2N3O3
chebi:85823				alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-Glcp		InChI=1S/C63H105N3O47/c1-14-30(77)37(84)43(90)57(99-14)110-51-29(66-18(5)74)56(104-24(11-71)49(51)109-61-53(40(87)33(80)21(8-68)102-61)112-58-44(91)38(85)31(78)15(2)100-58)111-52-35(82)25(105-60(46(52)93)108-48-22(9-69)101-54(94)42(89)41(48)88)12-97-55-28(65-17(4)73)36(83)47(23(10-70)103-55)107-59-45(92)39(86)34(81)26(106-59)13-98-63(62(95)96)6-19(75)27(64-16(3)72)50(113-63)32(79)20(76)7-67/h14-15,19-61,67-71,75-94H,6-13H2,1-5H3,(H,64,72)(H,65,73)(H,66,74)(H,95,96)/t14-,15-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,49+,50+,51+,52-,53+,54?,55+,56-,57-,58-,59-,60-,61-,63+/m0/s1	1656.49970	C63H105N3O47	N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-[alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-D-glucose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	NRHSLWDUNBMGAW-JOOAWSOISA-N	Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-6(Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3)Galbeta1-4Glc	Neu5Aca2-6Galb1-4GlcNAcb1-6(Fuca1-2Galb1-4(Fuca1-3)GlcNAcb1-3)Galb1-4Glc	alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-[alpha-L-Fuc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)]-beta-D-Gal-(1->4)-D-Glc	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose				pmid	25568069;	;formula	C63H105N3O47
chebi:643228		chebi:3083	chebi:101332		betaxolol hydrochloride		betaxolol HCl	1-(p-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-(isopropylamino)-2-propanol hydrochloride	1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol hydrochloride	InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H	1-[4-(2-Cyclopropylmethoxy-ethyl)-phenoxy]-3-isopropylamino-propan-2-ol; hydrochloride	C18H30ClNO3	1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol hydrochloride	Betaxolol hydrochloride	CHDPSNLJFOQTRK-UHFFFAOYSA-N	343.88900	[Cl-].CC(C)[NH2+]CC(O)COc1ccc(CCOCC2CC2)cc1	3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxy-N-(propan-2-yl)propan-1-aminium chloride				cas	63659-19-8;	;drugbank	DB00195;	;kegg	D00598;	;beilstein	5182512;	;formula	C18H30ClNO3
chebi:58378				2-dehydro-3-deoxy-D-fuconate		InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4-/m1/s1	161.13270	C6H9O5	2-dehydro-3-deoxy-D-fuconate(1-)	C[C@@H](O)[C@H](O)CC(=O)C([O-])=O	FRIWJYNKZPJVRL-QWWZWVQMSA-M	3,6-dideoxy-D-threo-hex-2-ulosonate	2-dehydro-3-deoxy-D-fuconate anion		chebi:33721		formula	C6H9O5
chebi:125008				(1S,5R)-3-(2-methoxyphenyl)sulfonyl-7-[4-(2-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		C25H26N2O3S	InChI=1S/C25H26N2O3S/c1-17-7-3-4-8-20(17)18-11-13-19(14-12-18)25-21-15-27(16-22(25)26-21)31(28,29)24-10-6-5-9-23(24)30-2/h3-14,21-22,25-26H,15-16H2,1-2H3/t21-,22+,25?	XSJJKAVWGHVFMW-OFFJZUQKSA-N	434.553	CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)S(=O)(=O)C5=CC=CC=C5OC				lincs	LSM-36470;	;formula	C25H26N2O3S
chebi:70434				deapio-platycodin D2		C58H94O29	InChI=1S/C58H94O29/c1-22-43(83-47-39(73)33(67)26(64)18-78-47)38(72)41(75)48(80-22)85-45-34(68)27(65)19-79-51(45)87-52(77)58-12-11-53(2,3)13-24(58)23-7-8-30-54(4)14-25(63)46(57(20-61,21-62)31(54)9-10-55(30,5)56(23,6)15-32(58)66)86-50-42(76)44(36(70)29(17-60)82-50)84-49-40(74)37(71)35(69)28(16-59)81-49/h7,22,24-51,59-76H,8-21H2,1-6H3/t22-,24-,25-,26+,27-,28+,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39+,40+,41+,42+,43-,44-,45+,46-,47-,48-,49-,50-,51-,54+,55+,56+,58+/m0/s1	1255.34960	3-O-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl]-28-O-[beta-D-xylopyranosyl-(1->4)-R-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside]	WHADRFMYRLBVAJ-BCXQWGEVSA-N	[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O				pmid	20939516;	;formula	C58H94O29
chebi:68014				nigrasin C		CC(C)=CC[C@]12Oc3cc4O[C@@H](Cc4c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc21)C(C)(C)O	C25H26O8	454.46910	TXDONVUXISPTKQ-QTLGCAHFSA-N	InChI=1S/C25H26O8/c1-12(2)7-8-24-15-6-5-13(26)9-17(15)33-25(24,30)22(28)20-18(32-24)11-16-14(21(20)27)10-19(31-16)23(3,4)29/h5-7,9,11,19,26-27,29-30H,8,10H2,1-4H3/t19-,24+,25+/m0/s1	(2S*,5aS,10bR)-4,5a,8-trihydroxy-2-(2-hydroxypropan-2-yl)-10b-(3-methylbut-2-en-1-yl)-2,3,5a,10b-tetrahydro-5H-[1]benzofuro[3,2-b]furo[3,2-g]chromen-5-one				reaxys	21444290;	;formula	C25H26O8;	;pmid	21401118
chebi:101790				3-(2-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R,3S)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]urea		495.609	CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@H]([C@H](C)CN([C@@H](C)CO)C(=O)NC2=CC=CC=C2F)OC	InChI=1S/C24H34FN3O5S/c1-17-10-12-20(13-11-17)34(31,32)27(4)15-23(33-5)18(2)14-28(19(3)16-29)24(30)26-22-9-7-6-8-21(22)25/h6-13,18-19,23,29H,14-16H2,1-5H3,(H,26,30)/t18-,19+,23-/m1/s1	IMMALVOVYMCCKV-SELNLUPBSA-N	C24H34FN3O5S		chebi:35358		lincs	LSM-13152;	;formula	C24H34FN3O5S
chebi:74474				(R)-3-hydroxyhexanoyl-CoA		881.67700	(R)-3-hydroxyhexanoyl-coenzyme A	InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16-,20-,21-,22+,26-/m1/s1	CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C27H46N7O18P3S	VAAHKRMGOFIORX-RLVCGTLZSA-N		chebi:20060	chebi:61907	chebi:15456		metacyc	CPD-14915;	;formula	C27H46N7O18P3S
chebi:18822				(Z,Z,Z)-geranylgeraniol		OJISWRZIEWCUBN-XBQSVVNOSA-N	nerylnerol	CC(C)=CCC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CO	(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol	C20H34O	InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11-,19-13-,20-15-	290.48336		chebi:24229		beilstein	5745026;	;reaxys	5745026;	;formula	C20H34O;	;lipid_maps_instance	LMPR0104010018
chebi:80399				Protein N6-(lipoyl)lysine		[*]NC(=O)CCCCC1CCSS1	C8H14NOS2	204.33300				kegg	C16237;	;formula	C8H14NOS2
chebi:130943				[(1S)-2-[(2,5-difluorophenyl)methyl]-7-methoxy-1'-methyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		InChI=1S/C23H25F2N3O2/c1-27-11-23(12-27)13-28(9-14-7-15(24)3-6-18(14)25)20(10-29)22-21(23)17-5-4-16(30-2)8-19(17)26-22/h3-8,20,26,29H,9-13H2,1-2H3/t20-/m1/s1	CN1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=C(C=CC(=C5)F)F	C23H25F2N3O2	RAWDMNVHMLCNBB-HXUWFJFHSA-N	413.461				lincs	LSM-42491;	;formula	C23H25F2N3O2
chebi:102819				2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]-N-(4-phenylphenyl)acetamide		459.538	C27H29N3O4	JZSLTRUJUOZFGD-SDHOMARFSA-N	InChI=1S/C27H29N3O4/c31-18-25-24(30-26(32)15-19-5-4-14-28-17-19)13-12-23(34-25)16-27(33)29-22-10-8-21(9-11-22)20-6-2-1-3-7-20/h1-11,14,17,23-25,31H,12-13,15-16,18H2,(H,29,33)(H,30,32)/t23-,24-,25-/m0/s1	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3)CO)NC(=O)CC4=CN=CC=C4				lincs	LSM-14165;	;formula	C27H29N3O4
chebi:126396				2-cyclopropyl-1-[(2S,3R)-2-(hydroxymethyl)-6-[4-oxanyl(oxo)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone		C23H30N2O4	C1CC1CC(=O)N2[C@@H]([C@H](C23CN(C3)C(=O)C4CCOCC4)C5=CC=CC=C5)CO	InChI=1S/C23H30N2O4/c26-13-19-21(17-4-2-1-3-5-17)23(25(19)20(27)12-16-6-7-16)14-24(15-23)22(28)18-8-10-29-11-9-18/h1-5,16,18-19,21,26H,6-15H2/t19-,21-/m1/s1	QYZWQRPNUGRGMR-TZIWHRDSSA-N	398.496				lincs	LSM-37961;	;formula	C23H30N2O4
chebi:33225				isochromane		InChI=1S/C9H10O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4H,5-7H2	Isochroman	C1Cc2ccccc2CO1	3,4-dihydro-1H-isochromene	3,4-dihydro-1H-2-benzopyran	isochromane	C9H10O	134.17510	HEBMCVBCEDMUOF-UHFFFAOYSA-N				cas	493-05-0;	;beilstein	116154;	;formula	C9H10O
chebi:98846				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C	AICRRUIGWBNRBB-IECBHUPTSA-N	C26H36N4O4	468.589	InChI=1S/C26H36N4O4/c1-6-25(31)28-21-7-8-23-22(13-21)26(32)29(4)16-24(33-5)18(2)14-30(19(3)17-34-23)15-20-9-11-27-12-10-20/h7-13,18-19,24H,6,14-17H2,1-5H3,(H,28,31)/t18-,19-,24+/m1/s1		chebi:24995		lincs	LSM-10225;	;formula	C26H36N4O4
chebi:75492				5-bromo-4-chloro-3-indolyl sulfate		KZKSBQXQOQUOQO-UHFFFAOYSA-N	OS(=O)(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12	5-bromo-4-chloroindoxyl sulfate	C8H5BrClNO4S	InChI=1S/C8H5BrClNO4S/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14/h1-3,11H,(H,12,13,14)	326.55200	5-bromo-4-chloro-1H-indol-3-yl hydrogen sulfate		chebi:37919		reaxys	1544133;	;formula	C8H5BrClNO4S
chebi:67805				3-O-[beta-D-xylopyranosyl(1->2)-alpha-L-arabinopyranosyl(1->6)-[beta-D-glucopyranosyl(1->2)]-beta-D-glucopyranoside echinocystic acid		AZFFBGWLLZUTDW-SITIIBQWSA-N	InChI=1S/C52H84O22/c1-47(2)14-15-52(46(65)66)23(16-47)22-8-9-29-49(5)12-11-31(48(3,4)28(49)10-13-50(29,6)51(22,7)17-30(52)56)72-45-41(74-43-39(64)36(61)34(59)26(18-53)70-43)37(62)35(60)27(71-45)21-69-44-40(33(58)25(55)20-68-44)73-42-38(63)32(57)24(54)19-67-42/h8,23-45,53-64H,9-21H2,1-7H3,(H,65,66)/t23-,24+,25-,26+,27+,28-,29+,30+,31-,32-,33-,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,49-,50+,51+,52+/m0/s1	C52H84O22	1061.21020	[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(O)=O)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O				pmid	21314099;	;formula	C52H84O22
chebi:90863				sonidegib		LDE 225	N-[6-(cis-2,6-dimethylmorpholin-4-yl)pyridin-3-yl]-2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide	NVP-LDE225	NVP-LDE 225	VZZJRYRQSPEMTK-CALCHBBNSA-N	InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+	Erismodegib	LDE225	485.499	sonidegib	rel-N-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide	O1[C@H](CN(C[C@H]1C)C2=NC=C(C=C2)NC(C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F)=O)C	LDE-225	C26H26F3N3O3		chebi:35618	chebi:22702		wikipedia	Sonidegib;	;lincs	LSM-4938;	;kegg	D10119;	;formula	C26H26F3N3O3;	;cas	956697-53-3;	;pmid	25473003	24817600	26483188	24523439	23935925	23482671	25981810	25216523	25093491	26516158	26106586	26546616;	;reaxys	19431762
chebi:80899				Salicifoline		C12H20NO2	REIMFKRWHOKOHQ-UHFFFAOYSA-O	InChI=1S/C12H19NO2/c1-13(2,3)8-7-10-5-6-12(15-4)11(14)9-10/h5-6,9H,7-8H2,1-4H3/p+1	210.29270	COc1ccc(CC[N+](C)(C)C)cc1O		chebi:51683		cas	6882-07-1;	;kegg	C17063;	;formula	C12H20NO2
chebi:117205				3-(5-methyl-2-furanyl)-N-(2-thiazolyl)-2-propenamide		InChI=1S/C11H10N2O2S/c1-8-2-3-9(15-8)4-5-10(14)13-11-12-6-7-16-11/h2-7H,1H3,(H,12,13,14)	C11H10N2O2S	WXPPKRVWDCVHPH-UHFFFAOYSA-N	234.276	CC1=CC=C(O1)C=CC(=O)NC2=NC=CS2				lincs	LSM-28654;	;formula	C11H10N2O2S
chebi:86587				4-acetoxy-3,5-dimethoxy-trans-cinnamaldehyde		ZUJSHYQIANYKJH-SNAWJCMRSA-N	acetylated sinapaldehyde	250.24730	2,6-dimethoxy-4-[(1E)-3-oxoprop-1-en-1-yl]phenyl acetate	InChI=1S/C13H14O5/c1-9(15)18-13-11(16-2)7-10(5-4-6-14)8-12(13)17-3/h4-8H,1-3H3/b5-4+	C13H14O5	COc1cc(\\C=C\\C=O)cc(OC)c1OC(C)=O		chebi:47622	chebi:23245	chebi:51681		reaxys	2136972;	;formula	C13H14O5
chebi:16223		chebi:48763	chebi:14171	chebi:4619	chebi:23807		dimethylarsinate		DMA	C[As](C)([O-])=O	OGGXGZAMXPVRFZ-UHFFFAOYSA-M	[As(CH3)2O2](-)	Me2AsO2(-)	InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1	136.98944	Dimethylarsinate	dimethylarsinate	Kakodylat	C2H6AsO2	CACODYLATE ION				um-bbd_compid	c0753;	;pdbechem	CAC;	;kegg	C07308;	;pmid	19657532	21093857;	;formula	C2H6AsO2
chebi:111831				2-[(2S,4aR,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide		InChI=1S/C27H34N4O5/c1-4-28-27(34)30-19-10-13-23-21(14-19)26(33)31(3)22-12-11-20(36-24(22)16-35-23)15-25(32)29-17(2)18-8-6-5-7-9-18/h5-10,13-14,17,20,22,24H,4,11-12,15-16H2,1-3H3,(H,29,32)(H2,28,30,34)/t17-,20-,22+,24-/m0/s1	YBRLGVDHYMUGPQ-OMQCEKBZSA-N	C27H34N4O5	CCNC(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@@H](CC[C@H](O3)CC(=O)N[C@@H](C)C4=CC=CC=C4)N(C2=O)C	494.584		chebi:35618		lincs	LSM-23244;	;formula	C27H34N4O5
chebi:52806				C3-thiacarbocyanine cation		[H]C(=Cc1sc2ccccc2[n+]1CC)C([H])=C1Sc2ccccc2N1CC	C21H21N2S2	365.53500	Dithiazanine	JGLWGLKNDHZFAP-UHFFFAOYSA-N	3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium	InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1	Dithiazaninum				cas	7187-55-5;	;formula	C21H21N2S2
chebi:118147				2-[(2S,3S,6R)-3-[[(4-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide		JFCILRCMDYZKAM-GBESFXJTSA-N	InChI=1S/C21H29FN4O4/c22-15-3-5-16(6-4-15)24-21(29)25-18-8-7-17(30-19(18)14-27)13-20(28)23-9-12-26-10-1-2-11-26/h3-8,17-19,27H,1-2,9-14H2,(H,23,28)(H2,24,25,29)/t17-,18-,19+/m0/s1	C21H29FN4O4	C1CCN(C1)CCNC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=C(C=C3)F	420.479				lincs	LSM-29596;	;formula	C21H29FN4O4
chebi:62997				alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-Glc-(1->2)-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-Lipid A		3860.12440	alpha-Gal-(1->4)-beta-Gal-(1->4)-alpha-Glc-(1->2)-beta-Glc-(1->4)-[beta-Glc-(1->3)]-[alpha-Gal-(1->4)-beta-Gal-(1->4)-alpha-Glc-(1->2)-beta-Glc-(1->6)]-alpha-Glc-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-Lipid A	InChI=1S/C170H302N2O89P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-112(192)233-92(66-60-54-48-42-35-29-23-17-11-5)72-114(194)247-151-116(172-110(190)71-91(65-59-53-47-41-34-28-22-16-10-4)232-111(191)67-61-55-49-43-36-30-24-18-12-6)155(229-86-106-123(201)150(246-113(193)70-90(185)64-58-52-46-40-33-27-21-15-9-3)115(156(243-106)261-263(226,227)228)171-109(189)69-89(184)63-57-51-45-39-32-26-20-14-8-2)244-108(149(151)260-262(223,224)225)88-231-169(167(219)220)74-96(257-170(168(221)222)73-93(186)117(195)141(258-170)94(187)75-173)147(142(259-169)95(188)76-174)252-164-140(218)152(254-159-135(213)126(204)120(198)99(79-177)236-159)148(253-166-154(128(206)122(200)101(81-179)238-166)256-163-139(217)132(210)146(105(85-183)242-163)251-161-137(215)130(208)144(103(83-181)240-161)249-158-134(212)125(203)119(197)98(78-176)235-158)107(245-164)87-230-165-153(127(205)121(199)100(80-178)237-165)255-162-138(216)131(209)145(104(84-182)241-162)250-160-136(214)129(207)143(102(82-180)239-160)248-157-133(211)124(202)118(196)97(77-175)234-157/h89-108,115-166,173-188,195-218H,7-88H2,1-6H3,(H,171,189)(H,172,190)(H,219,220)(H,221,222)(H2,223,224,225)(H2,226,227,228)/t89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,115-,116-,117-,118+,119+,120-,121-,122-,123-,124+,125+,126+,127+,128+,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143+,144+,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159+,160+,161+,162-,163-,164-,165-,166+,169-,170-/m1/s1	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO	M. catarrhalis serotype B lipoligosaccharide	alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)]-[beta-D-glucopyranosyl-(1->3)]-alpha-D-glucopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose	BBECSDVVRPXSMA-KLQZVZAXSA-N	alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-alpha-D-Glcp-(1->2)-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->3)]-[alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-alpha-D-Glcp-(1->2)-beta-D-Glcp-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-Lipid A	C170H302N2O89P2		chebi:25051	chebi:87659	chebi:87691		pmid	21590368;	;formula	C170H302N2O89P2
chebi:43993				[(4R)-4-(3-hydroxyphenyl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl](phenyl)methanone		[H]Oc1c([H])c([H])c([H])c(c1[H])[C@@]1([H])N([H])C(=S)N(C(=C1C(=O)c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])[H])C([H])([H])[H]	[(4R)-4-(3-hydroxyphenyl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl](phenyl)methanone	C19H18N2O2S	[(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE	InChI=1S/C19H18N2O2S/c1-12-16(18(23)13-7-4-3-5-8-13)17(20-19(24)21(12)2)14-9-6-10-15(22)11-14/h3-11,17,22H,1-2H3,(H,20,24)/t17-/m1/s1	338.42450	JGBBILLMZPWNFU-QGZVFWFLSA-N				pdbechem	MOY;	;formula	C19H18N2O2S
chebi:34627				Chlorodibromomethane		ClC(Br)Br	Chlorodibromomethane	Dibromochloromethane	InChI=1S/CHBr2Cl/c2-1(3)4/h1H	GATVIKZLVQHOMN-UHFFFAOYSA-N	208.279	CHBr2Cl				cas	124-48-1;	;kegg	C14692;	;formula	CHBr2Cl
chebi:98117				LSM-9496		SONVGTXFTWWDQR-GUDVDZBRSA-N	InChI=1S/C20H19N3O2/c1-2-4-14-6-8-15(9-7-14)19-17(11-21)23(18(19)13-24)20(25)16-5-3-10-22-12-16/h2-10,12,17-19,24H,13H2,1H3/t17-,18-,19-/m1/s1	333.385	CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2C#N)C(=O)C3=CN=CC=C3)CO	C20H19N3O2				lincs	LSM-9496;	;formula	C20H19N3O2
chebi:74901				1-oleoyl-2-palmitoleoyl-sn-glycero-3-phospho-L-serine(1-)		C40H73NO10P	1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phospho-L-serine(1-)	1-(9Z-octadecenoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho-L-serine	(2S,8R,19Z)-2-azaniumyl-8-[(9Z)-hexadec-9-enoyloxy]-5-oxido-11-oxo-4,6,10-trioxa-5-phosphaoctacos-19-en-1-oate 5-oxide	JSCZUPSIMWRJHP-KQQJSZDRSA-M	758.98210	InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,36-37H,3-13,15,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b16-14-,18-17-/t36-,37+/m1/s1	1-C18:1(omega-9)-2-C16:1(omega-7)-phosphatidylserine(1-)	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\\C=C/CCCCCC		chebi:72059		formula	C40H73NO10P
chebi:32697				argininium(2+)		InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2	H3arg(2+)	NC(=[NH2+])NCCCC([NH3+])C(O)=O	argininium(2+)	(1-carboxy-4-guanidiniobutyl)ammonium	ODKSFYDXXFIFQN-UHFFFAOYSA-P	arginine dication	C6H16N4O2	176.21700	argininediium				formula	C6H16N4O2
chebi:79773				9-fluoro-2alpha-methylpregn-4-ene-3,11,20-trione		360.46230	C[C@@H]1C[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC(=O)[C@]23F)=CC1=O	9-Fluoro-2alpha-methyl-11-oxoprogesterone	C22H29FO3	9-fluoro-2alpha-methylpregn-4-ene-3,11,20-trione	InChI=1S/C22H29FO3/c1-12-10-21(4)14(9-18(12)25)5-6-17-16-8-7-15(13(2)24)20(16,3)11-19(26)22(17,21)23/h9,12,15-17H,5-8,10-11H2,1-4H3/t12-,15-,16+,17+,20-,21+,22+/m1/s1	CCIHHCZWSDAQGO-ROXMKHFISA-N		chebi:36885	chebi:47909	chebi:47787		cas	1582-62-3;	;kegg	C15271;	;reaxys	8361042;	;formula	C22H29FO3
chebi:118447				2-chloro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyl-1-triazolyl)ethyl]-3-oxanyl]benzenesulfonamide		CCCC1=CN(N=N1)CC[C@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3Cl	InChI=1S/C19H27ClN4O4S/c1-2-5-14-12-24(23-21-14)11-10-15-8-9-17(18(13-25)28-15)22-29(26,27)19-7-4-3-6-16(19)20/h3-4,6-7,12,15,17-18,22,25H,2,5,8-11,13H2,1H3/t15-,17+,18-/m1/s1	442.962	C19H27ClN4O4S	PYJMYSQFCOCJMQ-BPQIPLTHSA-N				lincs	LSM-29896;	;formula	C19H27ClN4O4S
chebi:129129				3-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		C30H41N3O3	HTOXPRASVGCNJV-YTCPBCGMSA-N	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)CC5CCOCC5	491.666	InChI=1S/C30H41N3O3/c1-31(2)30(35)26-7-5-6-25(18-26)23-8-10-24(11-9-23)29-27-20-32(19-22-12-16-36-17-13-22)14-3-4-15-33(27)28(29)21-34/h5-11,18,22,27-29,34H,3-4,12-17,19-21H2,1-2H3/t27-,28-,29+/m0/s1				lincs	LSM-40680;	;formula	C30H41N3O3
chebi:98396				1-(2-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		HTKHLCDDEOIAQO-XHNVNVPESA-N	InChI=1S/C27H37FN4O4/c1-6-13-32-15-18(2)25(35-5)16-31(4)26(33)21-14-20(11-12-24(21)36-17-19(32)3)29-27(34)30-23-10-8-7-9-22(23)28/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H2,29,30,34)/t18-,19-,25+/m0/s1	500.607	C27H37FN4O4	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)OC[C@@H]1C)C)OC)C		chebi:24995		lincs	LSM-9775;	;formula	C27H37FN4O4
chebi:66500				zaluzanin D		3beta-acetoxy-guaia-4(15),10(14),11(13)-trien-12,6alpha-olide	288.33830	(3aS,6aR,8S,9aR,9bS)-8-(acetyloxy)decahydro-3,6,9-tris(methylene)azuleno(4,5-b)furan-2(3H)-one	[H][C@@]12C[C@H](OC(C)=O)C(=C)[C@]1([H])[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C	InChI=1S/C17H20O4/c1-8-5-6-12-9(2)17(19)21-16(12)15-10(3)14(7-13(8)15)20-11(4)18/h12-16H,1-3,5-7H2,4H3/t12-,13-,14-,15-,16-/m0/s1	(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxododecahydroazuleno[4,5-b]furan-8-yl acetate	GKMFOEIZCLMZDE-QXKUPLGCSA-N	C17H20O4		chebi:37581	chebi:37667	chebi:47622		cas	16838-85-0;	;pmid	12419922;	;formula	C17H20O4;	;reaxys	4523574
chebi:64248				tunicamycin B1		QYVMTFXNKNWWFX-YGTZKZKGSA-N	tunicamycin IV	C38H62N4O16	InChI=1S/C38H62N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(2)44)30(50)29(49)23(19-43)56-36)18-21(45)34-32(52)33(53)35(57-34)42-17-16-25(47)41-38(42)54/h14-17,21-23,26-37,43,45,48-53H,3-13,18-19H2,1-2H3,(H,39,44)(H,40,46)(H,41,47,54)/b15-14+/t21-,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1	830.91610	(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(pentadec-2-enamido)-beta-D-galactopyranos-6-yl]uridine	(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]pentadec-2-enamide	[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O		chebi:33838		pmid	7061468;	;formula	C38H62N4O16
chebi:118972				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]-1-phenylmethanesulfonamide		InChI=1S/C20H30N4O4S/c1-15(2)19-12-24(23-21-19)11-10-17-8-9-18(20(13-25)28-17)22-29(26,27)14-16-6-4-3-5-7-16/h3-7,12,15,17-18,20,22,25H,8-11,13-14H2,1-2H3/t17-,18-,20+/m1/s1	C20H30N4O4S	422.543	CC(C)C1=CN(N=N1)CC[C@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)CC3=CC=CC=C3	RRAIEYROWAKKHB-GGPKGHCWSA-N				lincs	LSM-30421;	;formula	C20H30N4O4S
chebi:122583				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4	552.687	C29H36N4O5S	InChI=1S/C29H36N4O5S/c1-21-17-33(18-23-9-8-14-30-16-23)22(2)20-38-27-15-24(31-39(35,36)25-10-6-5-7-11-25)12-13-26(27)29(34)32(3)19-28(21)37-4/h5-16,21-22,28,31H,17-20H2,1-4H3/t21-,22-,28+/m1/s1	SLSVJKSFTBBFSH-XJGOYTCSSA-N		chebi:24995		lincs	LSM-34026;	;formula	C29H36N4O5S
chebi:87375				methyl glycinate		InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3	C3H7NO2	89.09320	methyl glycinate	KQSSATDQUYCRGS-UHFFFAOYSA-N	COC(=O)CN		chebi:50852		cas	616-34-2;	;reaxys	635818;	;formula	C3H7NO2
chebi:34665				debrisoquin		InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)	Debrisoquin	3,4-dihydroisoquinoline-2(1H)-carboximidamide	debrisoquine	Isocaramidine	C10H13N3	debrisoquinum	debrisoquina	Debrisoquine	Debrisochinum	JWPGJSVJDAJRLW-UHFFFAOYSA-N	175.23044	NC(=N)N1CCc2ccccc2C1				wikipedia	Debrisoquine;	;beilstein	1427619;	;kegg	C13650;	;formula	C10H13N3;	;patent	US3157573	BE629007;	;cas	1131-64-2;	;drugbank	DB04840
chebi:129038				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		UVSCGJDGVAXROK-WMVXZGOPSA-N	InChI=1S/C37H55N3O6/c1-26-22-40(27(2)25-41)37(43)33-21-31(38-36(42)30-12-7-6-8-13-30)16-19-34(33)46-28(3)11-9-10-20-45-35(26)24-39(4)23-29-14-17-32(44-5)18-15-29/h14-19,21,26-28,30,35,41H,6-13,20,22-25H2,1-5H3,(H,38,42)/t26-,27+,28-,35+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	C37H55N3O6	637.851		chebi:24995		lincs	LSM-40590;	;formula	C37H55N3O6
chebi:74559				Lys-Ile		FMIIKPHLJKUXGE-GUBZILKMSA-N	InChI=1S/C12H25N3O3/c1-3-8(2)10(12(17)18)15-11(16)9(14)6-4-5-7-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)/t8-,9-,10-/m0/s1	lysylisoleucine	L-lysyl-L-isoleucine	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O	C12H25N3O3	259.34520	KI	Lysyl-Isoleucine	L-Lys-L-Ile		chebi:46761		hmdb	HMDB28954;	;reaxys	10274329;	;formula	C12H25N3O3
chebi:40100				3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-6-methyl-3H-pyrrolo[2,3-d]pyrimidin-2-ol		VOKZMFPBFFRNPZ-IVZWLZJFSA-N	345.24522	3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-methyl-3H-pyrrolo[2,3-d]pyrimidin-2-ol	3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-6-METHYL-3H-PYRROLO[2,3-D]PYRIMIDIN-2-OL	[H]Oc1nc2nc(c([H])c2c([H])n1[C@]1([H])O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]([H])(O[H])C1([H])[H])C([H])([H])[H]	C12H16N3O7P	InChI=1S/C12H16N3O7P/c1-6-2-7-4-15(12(17)14-11(7)13-6)10-3-8(16)9(22-10)5-21-23(18,19)20/h2,4,8-10,16H,3,5H2,1H3,(H,13,14,17)(H2,18,19,20)/t8-,9+,10+/m0/s1				pdbechem	4PE;	;formula	C12H16N3O7P
chebi:89850				PC(o-20:1(11Z)/20:4(8Z,11Z,14Z,17Z))		(2-{[(2R)-3-[(11Z)-icos-11-en-1-yloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(O-40:5)	Phosphatidylcholine(20:1w9/20:4w3)	Lecithin	PC(20:1/20:4)	1-Eicosenyl-2-eicsoic acid	UNAQSIZPRIMCTB-QXUJVPJQSA-N	C48H88NO7P	PC(40:5)	PC(20:1n9/20:4n3)	1-Eicosenyl-2-eicsoate	O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])CCCCCCCCCC/C=C\\CCCCCCCC	Phosphatidylcholine(40:5)	822.190	PC(20:1w9/20:4w3)	GPCho(40:5)	Phosphatidylcholine(20:1n9/20:4n3)	Phosphatidylcholine(20:1/20:4)	GPCho(20:1n9/20:4n3)	GPCho(20:1/20:4)	GPCho(20:1w9/20:4w3)	1-Eicosenyl-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine	PC ae C40:5	InChI=1S/C48H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,27,29,33,35,47H,6-14,16,18-19,24-26,28,30-32,34,36-46H2,1-5H3/b17-15-,22-20-,23-21-,29-27-,35-33-/t47-/m1/s1		chebi:36313		hmdb	HMDB13444;	;pmid	24023812;	;formula	C48H88NO7P
chebi:68898				calysolin III		1383.56160	OBFQLSAPCYUFRB-CXKBSNDASA-N	InChI=1S/C66H110O30/c1-12-16-22-25-38-26-23-20-18-17-19-21-24-27-42(70)89-55-47(75)44(72)39(28-67)86-64(55)82-30-41-51(91-59(79)32(6)14-3)54(92-60(80)33(7)15-4)49(77)63(88-41)94-52-45(73)40(29-68)87-66(95-56-46(74)43(71)36(10)83-65(56)85-38)57(52)96-62-48(76)53(93-61(81)34(8)35(9)69)50(37(11)84-62)90-58(78)31(5)13-2/h13,32-41,43-57,62-69,71-77H,12,14-30H2,1-11H3/b31-13+/t32-,33-,34-,35-,36+,37-,38-,39+,40+,41+,43+,44+,45+,46-,47-,48+,49+,50-,51+,52-,53-,54+,55+,56+,57+,62-,63-,64+,65-,66-/m0/s1	C66H110O30	CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](C)O[C@H]4O1)[C@@H]3O[C@@H]1O[C@@H](C)[C@H](OC(=O)C(\\C)=C\\C)[C@@H](OC(=O)[C@@H](C)[C@H](C)O)[C@H]1O)[C@H](O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]2OC(=O)[C@@H](C)CC		chebi:63944		reaxys	22105254;	;formula	C66H110O30;	;pmid	21992192
chebi:15958		chebi:14799	chebi:8126	chebi:73160	chebi:26027	chebi:14800		phosphatidyl-N-methylethanolamine		phosphatidyl-N-methylethanolamines	CNCCOP(O)(=O)OCC(COC([*])=O)OC([*])=O	Phosphatidyl-N-methylethanolamine	C8H14NO8PR2		chebi:16038		kegg	C01241;	;pmid	7106822;	;formula	C8H14NO8PR2
chebi:121731				4-hydroxy-2-oxo-1-pentyl-N-(1-phenylethyl)-3-quinolinecarboxamide		InChI=1S/C23H26N2O3/c1-3-4-10-15-25-19-14-9-8-13-18(19)21(26)20(23(25)28)22(27)24-16(2)17-11-6-5-7-12-17/h5-9,11-14,16,26H,3-4,10,15H2,1-2H3,(H,24,27)	C23H26N2O3	UHOZNJWKHZFOCI-UHFFFAOYSA-N	378.465	CCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC(C)C3=CC=CC=C3)O				lincs	LSM-33174;	;formula	C23H26N2O3
chebi:70939				N-(2-hydroxypentacosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine		831.24020	InChI=1S/C47H95N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30-33-36-39-46(51)47(52)48-44(42-56-57(53,54)55-41-40-49(4,5)6)45(50)38-35-32-29-27-24-25-28-31-34-37-43(2)3/h35,38,43-46,50-51H,7-34,36-37,39-42H2,1-6H3,(H-,48,52,53,54)/b38-35+/t44-,45+,46?/m0/s1	C47H95N2O7P	CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	CCOVPWPRULOZOO-PLACYDAFSA-N		chebi:70775		formula	C47H95N2O7P
chebi:121606				2-[[(6-chloro-4-oxo-3-prop-2-enyl-2-quinazolinyl)thio]methyl]isoindole-1,3-dione		WUWFPTBGJDWSIG-UHFFFAOYSA-N	C=CCN1C(=O)C2=C(C=CC(=C2)Cl)N=C1SCN3C(=O)C4=CC=CC=C4C3=O	411.863	C20H14ClN3O3S	InChI=1S/C20H14ClN3O3S/c1-2-9-23-19(27)15-10-12(21)7-8-16(15)22-20(23)28-11-24-17(25)13-5-3-4-6-14(13)18(24)26/h2-8,10H,1,9,11H2		chebi:82851		lincs	LSM-33049;	;formula	C20H14ClN3O3S
chebi:63569				N-isopropyl-N'-phenyl-p-phenylenediamine		226.31680	4-(Isopropylamino)diphenylamine	N-(1-methylethyl)-N'-phenyl-1,4-benzenediamine	CC(C)Nc1ccc(Nc2ccccc2)cc1	C15H18N2	4-Anilino-N-isopropylaniline	N-isopropyl-N'-phenylbenzene-1,4-diamine	InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3	OUBMGJOQLXMSNT-UHFFFAOYSA-N	IPPD	N-isopropyl-N'-phenyl-1,4-phenylenediamine	-Isopropylaminodiphenylamine				cas	101-72-4;	;pmid	8384542	8156758	19338586	8462307	7204095	21616561;	;formula	C15H18N2;	;reaxys	2213195
chebi:71382				N-(2-hydroxytricosanoyl)-15-methylhexadecasphing-4-enine		CINPVOJPRVRATG-CWXRONFQSA-N	InChI=1S/C40H79NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-34-39(44)40(45)41-37(35-42)38(43)33-30-27-24-22-19-20-23-26-29-32-36(2)3/h30,33,36-39,42-44H,4-29,31-32,34-35H2,1-3H3,(H,41,45)/b33-30+/t37-,38+,39?/m0/s1	638.05960	N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]-2-hydroxytricosanamide	CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	C40H79NO4		chebi:70846		formula	C40H79NO4
chebi:91428				9-(1-anilinoethyl)-7-methyl-2-(4-morpholinyl)-4-pyrido[1,2-a]pyrimidinone		CPRAGQJXBLMUEL-UHFFFAOYSA-N	364.442	InChI=1S/C21H24N4O2/c1-15-12-18(16(2)22-17-6-4-3-5-7-17)21-23-19(13-20(26)25(21)14-15)24-8-10-27-11-9-24/h3-7,12-14,16,22H,8-11H2,1-2H3	C21H24N4O2	CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)NC3=CC=CC=C3)N4CCOCC4				lincs	LSM-1172;	;formula	C21H24N4O2
chebi:62837				1-oleoyl-sn-glycerol 3-phosphate		WRGQSWVCFNIUNZ-GDCKJWNLSA-N	Lysophosphatidic acid(18:1w9/0:0)	1-Oleoyl-sn-glycero-3-phosphate	Lysophosphatidic acid(18:1n9/0:0)	LPA(18:1)	LPA(18:1n9/0:0)	LysoPA(18:1(9Z)/0:0)	LysoPA(18:1)	1-oleyl-2-lyso-sn-glycerol 3-phosphatidic acid	1-(9Z-octadecenoyl)-sn-glycero-3-phosphate	InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20-/m1/s1	436.51980	1-O-oleyl-sn-glycerol 3-phosphate	Monooleylphosphatidic acid	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O	LPA(18:1(9Z)/0:0)	18:1 LPA	Lysophosphatidic acid(18:1)	Lysophosphatidic acid(18:1/0:0)	1-oleyllysophosphatidic acid	C21H41O7P	1-oleoylglycerol 3-phosphate	LysoPA(18:1w9/0:0)	1-O-oleoyl-sn-glycerol 3-phosphate	1-oleoyl lysophosphatidic acid	LPA(18:1w9/0:0)	(2R)-2-hydroxy-3-(phosphonooxy)propyl (9Z)-octadec-9-enoate	1-oleyl-sn-glycerol 3-phosphate	1-oleoyl-2-lyso-sn-glycerol 3-phosphatidic acid	LPA(18:1/0:0)	PA(18:1/0:0)	1-oleylglycerol 3-phosphate		chebi:16975		lipid_maps_instance	LMGP10050008;	;hmdb	HMDB07855;	;pmid	20005724	20118541	17887800	10779388	18006645	16651401	21392506	9855625;	;formula	C21H41O7P;	;reaxys	8172316
chebi:28558		chebi:931		2,5-dichloro-cis,cis-muconic acid		2,5-Dichloro-cis,cis-muconate	210.99896	(2E,4E)-2,5-dichlorohexa-2,4-dienedioic acid	OC(=O)C(\\Cl)=C/C=C(/Cl)C(O)=O	HECLTTZJJYETPR-ZPUQHVIOSA-N	InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-1+,4-2+	C6H4Cl2O4		chebi:38421		kegg	C07095;	;formula	C6H4Cl2O4
chebi:118136				2-[(2R,5S,6R)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(4-phenylphenyl)acetamide		InChI=1S/C26H30N4O5/c1-16-25(17(2)35-30-16)29-26(33)28-22-13-12-21(34-23(22)15-31)14-24(32)27-20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,21-23,31H,12-15H2,1-2H3,(H,27,32)(H2,28,29,33)/t21-,22+,23+/m1/s1	C26H30N4O5	478.541	HUTGYGSTODGUGG-VJBWXMMDSA-N	CC1=C(C(=NO1)C)NC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4				lincs	LSM-29585;	;formula	C26H30N4O5
chebi:124915				(3R)-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-4-pyrimidinyl]-3-methylmorpholine		InChI=1S/C21H24N4O3S/c1-14-13-28-11-10-25(14)19-12-18(21(7-8-21)29(2,26)27)23-20(24-19)16-4-3-5-17-15(16)6-9-22-17/h3-6,9,12,14,22H,7-8,10-11,13H2,1-2H3/t14-/m1/s1	SCGCBAAYLFTIJU-CQSZACIVSA-N	412.507	C21H24N4O3S	C[C@@H]1COCCN1C2=NC(=NC(=C2)C3(CC3)S(=O)(=O)C)C4=C5C=CNC5=CC=C4				lincs	LSM-36357;	;formula	C21H24N4O3S
chebi:116491				(2S)-2-[[[5-[[methyl-(phenylmethyl)amino]-oxomethyl]-1H-imidazol-4-yl]-oxomethyl]amino]-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]hexanoic acid tert-butyl ester		C28H41N5O6	InChI=1S/C28H41N5O6/c1-27(2,3)38-25(36)20(15-11-12-16-29-26(37)39-28(4,5)6)32-23(34)21-22(31-18-30-21)24(35)33(7)17-19-13-9-8-10-14-19/h8-10,13-14,18,20H,11-12,15-17H2,1-7H3,(H,29,37)(H,30,31)(H,32,34)/t20-/m0/s1	CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)N(C)CC2=CC=CC=C2	543.656	DINYHADKRMDGFI-FQEVSTJZSA-N		chebi:51569		lincs	LSM-27946;	;formula	C28H41N5O6
chebi:3980				Cyanoglycoside		Cyanoglycoside	Cyanoglucoside	217.176	C8H11NO6R2	OC[C@H]1O[C@@H](OC([*])([*])C#N)[C@H](O)[C@@H](O)[C@@H]1O				kegg	C05713;	;formula	C8H11NO6R2
chebi:99282				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CN=CC=C3)C)OC)C	InChI=1S/C27H36N4O5/c1-6-8-25(32)29-21-10-11-22-23(13-21)36-17-19(3)31(26(33)20-9-7-12-28-14-20)15-18(2)24(35-5)16-30(4)27(22)34/h7,9-14,18-19,24H,6,8,15-17H2,1-5H3,(H,29,32)/t18-,19+,24+/m1/s1	496.600	IERCBNABLGDWRK-IMWIBFENSA-N	C27H36N4O5		chebi:24995		lincs	LSM-10661;	;formula	C27H36N4O5
chebi:79272				(3R)-3,10-dihydroxydecanoic acid		C10H20O4	204.26340	InChI=1S/C10H20O4/c11-7-5-3-1-2-4-6-9(12)8-10(13)14/h9,11-12H,1-8H2,(H,13,14)/t9-/m1/s1	OCCCCCCC[C@@H](O)CC(O)=O	(3R)-3,10-dihydroxydecanoic acid	WXCLDXYQUQDNDB-SECBINFHSA-N	(3R)-3,10-dihydroxycapric acid		chebi:85678	chebi:59554	chebi:10615	chebi:35972		reaxys	2413317;	;formula	C10H20O4
chebi:89214				DG(18:2(9Z,12Z)/14:1(9Z)/0:0)		DG(32:3)	DG(18:2w6/14:1w5)	Diacylglycerol	Diglyceride	Diacylglycerol(18:2n6/14:1n5)	DAG(32:3)	DG(18:2n6/14:1n5)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])O	InChI=1S/C35H62O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h10-13,16-17,33,36H,3-9,14-15,18-32H2,1-2H3/b12-10-,13-11-,17-16-/t33-/m0/s1	1-Linoleoyl-2-myristoleoyl-sn-glycerol	(2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate	Diacylglycerol(18:2w6/14:1w5)	C35H62O5	DAG(18:2n6/14:1n5)	DAG(18:2w6/14:1w5)	562.865	DAG(18:2/14:1)	Diacylglycerol(18:2/14:1)	SUCDTZLGWMRZNV-LBWIYNPJSA-N	Diacylglycerol(32:3)	DG(18:2/14:1)		chebi:18035		hmdb	HMDB07241;	;pmid	20671299;	;formula	C35H62O5
chebi:76128				dexketoprofen		DKYWVDODHFEZIM-NSHDSACASA-N	(+)-3-Benzoylhydratropic acid	InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1	254.28060	dexketoprofen	C[C@H](C(O)=O)c1cccc(c1)C(=O)c1ccccc1	(+)-(S)-m-Benzoylhydratropic acid	C16H14O3	(2S)-2-(3-benzoylphenyl)propanoic acid	(+)-Ketoprofen	(S)-Ketoprofen	(S)-3-Benzoyl-alpha-methylbenzeneacetic acid		chebi:22726	chebi:25384		wikipedia	Dexketoprofen;	;lincs	LSM-5547;	;kegg	D07269;	;hmdb	HMDB41873;	;formula	C16H14O3;	;cas	22161-81-5;	;patent	WO2005046575	WO2008115572	WO2008150324;	;pmid	23298631	23695075	23562407	22577544	22425338	23127168	23407378	23208967	22081874	23630432	23891968	23360885;	;reaxys	5271646
chebi:67992				Ginsenoside Rg5		[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C[C@@H](O)[C@]2([H])[C@]([H])(CC[C@@]32C)C(\\C)=C\\CC=C(C)C)C1(C)C	beta-D-Glucopyranoside, (3beta,12beta,20E)-12-hydroxydammara-20(22),24-dien-3-yl 2-O-beta-D-glucopyranosyl-	766.99800	InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10-11,23-38,43-50H,9,12-20H2,1-8H3/b22-11+/t23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,40+,41-,42-/m1/s1	NJUXRKMKOFXMRX-RNCAKNGISA-N	C42H70O12				cas	186763-78-0;	;pmid	21417387;	;formula	C42H70O12
chebi:48734				3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al		InChI=1S/C27H46O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h15-25,29-31H,5-14H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1	3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al	GDUNLMLXJUYQIN-ZUMVMERMSA-N	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C=O	C27H46O4	434.65174	3alpha,7alpha,24-trihydroxy-5beta-cholestan-27-al		chebi:36835	chebi:131565	chebi:36884		formula	C27H46O4
chebi:89038				DG(20:2(11Z,14Z)/18:3(6Z,9Z,12Z)/0:0)		DAG(20:2/18:3)	DG(38:5)	DAG(38:5)	642.993	DAG(20:2w6/18:3w6)	Diacylglycerol	1-Eicosadienoyl-2-gamma-linolenoyl-sn-glycerol	Diglyceride	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,26,28,39,42H,3-10,15-16,20,22-25,27,29-38H2,1-2H3/b13-11-,14-12-,19-17-,21-18-,28-26-/t39-/m0/s1	Diacylglycerol(20:2/18:3)	DG(20:2w6/18:3w6)	Diacylglycerol(38:5)	(2S)-3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate	1-Eicosadienoyl-2-g-linolenoyl-sn-glycerol	DAG(20:2n6/18:3n6)	Diacylglycerol(20:2w6/18:3w6)	DG(20:2n6/18:3n6)	C41H70O5	WPYUYUFTHKHNOY-RSDWLLFLSA-N	Diacylglycerol(20:2n6/18:3n6)	DG(20:2/18:3)		chebi:18035		hmdb	HMDB07423;	;pmid	20671299;	;formula	C41H70O5
chebi:17369		chebi:4211	chebi:13000		D-mannose 6-phosphate		6-O-phosphono-D-mannose	D-mannose 6-(dihydrogen phosphate)	C6H13O9P	Mannose 6-phosphate	D-Mannose 6-phosphate				cas	3672-15-9;	;kegg	C00275;	;formula	C6H13O9P
chebi:123142				2-[5-[(5-amino-1-tetrazolyl)iminomethyl]-2-furanyl]-5-bromobenzoic acid methyl ester		InChI=1S/C14H11BrN6O3/c1-23-13(22)11-6-8(15)2-4-10(11)12-5-3-9(24-12)7-17-21-14(16)18-19-20-21/h2-7H,1H3,(H2,16,18,20)	COC(=O)C1=C(C=CC(=C1)Br)C2=CC=C(O2)C=NN3C(=NN=N3)N	C14H11BrN6O3	RLRMMAQSZVIICE-UHFFFAOYSA-N	391.180		chebi:36054		lincs	LSM-34584;	;formula	C14H11BrN6O3
chebi:111629				N-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclohexanecarboxamide		InChI=1S/C29H38ClN3O6S/c1-19-16-33(20(2)18-34)29(36)24-10-7-11-25(31-28(35)21-8-5-4-6-9-21)27(24)39-26(19)17-32(3)40(37,38)23-14-12-22(30)13-15-23/h7,10-15,19-21,26,34H,4-6,8-9,16-18H2,1-3H3,(H,31,35)/t19-,20-,26-/m1/s1	ODSKXFDDLKDNDM-XMERXJNXSA-N	C29H38ClN3O6S	592.149	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO		chebi:35358		lincs	LSM-23043;	;formula	C29H38ClN3O6S
chebi:65536				3-(3-methylbut-2-enyl)-4-(3-methylbut-2-enyloxy)quinolin-2(1H)-one (Structural isomer of Buchapine)		InChI=1S/C19H23NO2/c1-13(2)9-10-16-18(22-12-11-14(3)4)15-7-5-6-8-17(15)20-19(16)21/h5-9,11H,10,12H2,1-4H3,(H,20,21)	CC(C)=CCOc1c(CC=C(C)C)c(=O)[nH]c2ccccc12	YADLZLRNLRNTCM-UHFFFAOYSA-N	297.39140	C19H23NO2				pmid	8778237;	;formula	C19H23NO2
chebi:77479				C32 mycoketide		(4S,8S,16S,20S)-4,8,12,16,20-pentamethylheptacosan-1-ol	InChI=1S/C32H66O/c1-7-8-9-10-11-17-28(2)18-12-19-29(3)20-13-21-30(4)22-14-23-31(5)24-15-25-32(6)26-16-27-33/h28-33H,7-27H2,1-6H3/t28-,29-,30-,31-,32-/m0/s1	466.86580	C32H66O	CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO	(all-S)-4,8,12,16,20-pentamethylheptacosan-1-ol	DCMRHNLNXHZWIX-XDIGFQIYSA-N	C32-mycoketide		chebi:77396		cas	887278-86-6;	;pmid	23530121	23582013;	;formula	C32H66O
chebi:90947				dTDP-alpha-D-forosamine(1-)		XZDZLDKUTVVABQ-HIFUNWJGSA-M	dTDP-alpha-D-forosamine	C18H30N3O12P2	InChI=1S/C18H31N3O12P2/c1-10-8-21(18(24)19-17(10)23)15-7-13(22)14(31-15)9-29-34(25,26)33-35(27,28)32-16-6-5-12(20(3)4)11(2)30-16/h8,11-16,22H,5-7,9H2,1-4H3,(H,25,26)(H,27,28)(H,19,23,24)/p-1/t11-,12+,13+,14-,15-,16-/m1/s1	542.392	[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)[NH+](C)C)C)(=O)[O-])(=O)[O-])[C@H](C1)O	5'-O-{[({[(2R,5S,6R)-5-(dimethylazaniumyl)-6-methyloxan-2-yl]oxy}phosphinato)oxy]phosphinato}thymidine				metacyc	CPD-13384;	;formula	C18H30N3O12P2;	;pmid	18345667
chebi:66738				Petasiformin A		AVUZOEYGJPUQDM-VMPITWQZSA-N	3-[3-(3-Methyl-2-buten-1-yl)-4-(sulfooxy)phenyl]acrylic acid	4-O-Sulfonyl-3-prenyl-p-coumaric acid	312.33800	InChI=1S/C14H16O6S/c1-10(2)3-6-12-9-11(5-8-14(15)16)4-7-13(12)20-21(17,18)19/h3-5,7-9H,6H2,1-2H3,(H,15,16)(H,17,18,19)/b8-5+	C14H16O6S	CC(C)=CCc1cc(ccc1OS(O)(=O)=O)\\C=C\\C(O)=O		chebi:23252		pmid	15340211;	;formula	C14H16O6S
chebi:126374				(2R)-2-[(4S,5S)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		498.679	InChI=1S/C28H38N2O4S/c1-21-17-30(22(2)20-31)35(32,33)28-15-14-25(24-12-8-5-9-13-24)16-26(28)34-27(21)19-29(3)18-23-10-6-4-7-11-23/h4,6-7,10-12,14-16,21-22,27,31H,5,8-9,13,17-20H2,1-3H3/t21-,22+,27+/m0/s1	AOJFCTBUJGGREB-OREGWCPLSA-N	C28H38N2O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO				lincs	LSM-37939;	;formula	C28H38N2O4S
chebi:53615				Bismark brown Y		MCZVRBLCRZWFJH-UHFFFAOYSA-N	Cl.Cl.Nc1ccc(N=Nc2cccc(c2)N=Nc2ccc(N)cc2N)c(N)c1	Bismarck brown Y	C.I. Basic Brown 1, dihydrochloride	C.I. 21000	InChI=1S/C18H18N8.2ClH/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22;;/h1-10H,19-22H2;2*1H	Basic brown 1	Phenylene brown	C18H20Cl2N8	Bismarck brown	4,4'-[1,3-phenylenebis(diazene-2,1-diyl)]di(benzene-1,3-diamine) dihydrochloride	Manchester brown	419.31100				wikipedia	Bismarck_brown_Y;	;cas	10114-58-6;	;pmid	20292688	16095814	9138538	9187732	16455100	6171060	24271729	18844695;	;formula	C18H20Cl2N8;	;reaxys	8372091
chebi:65681				(2S)-6-(gamma,gamma-dimethylallyl)-5,3'-dihydroxy-4'-methoxy-6'',6''-dimethylpyran[2'',3'':7,8]flavanone		InChI=1S/C26H28O6/c1-14(2)6-8-16-23(29)22-19(28)13-21(15-7-9-20(30-5)18(27)12-15)31-25(22)17-10-11-26(3,4)32-24(16)17/h6-7,9-12,21,27,29H,8,13H2,1-5H3/t21-/m0/s1	436.49690	RGXSRPKLOMKRQU-NRFANRHFSA-N	(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one	C26H28O6	COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)c(CC=C(C)C)c3OC(C)(C)C=Cc3c2O1		chebi:38749	chebi:38738	chebi:74632		reaxys	8292865;	;formula	C26H28O6;	;pmid	10075742
chebi:128009				LSM-39565		QVBYNBOGWXOSKF-ZLNRFVROSA-N	C24H30N2O2	InChI=1S/C24H30N2O2/c1-4-8-18-11-13-19(14-12-18)23-21(15-25-17(2)3)26(22(23)16-27)24(28)20-9-6-5-7-10-20/h4-14,17,21-23,25,27H,15-16H2,1-3H3/t21-,22-,23+/m1/s1	378.508	CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2CO)C(=O)C3=CC=CC=C3)CNC(C)C				lincs	LSM-39565;	;formula	C24H30N2O2
chebi:18387		chebi:12501	chebi:21702		N-formimidoyl-L-aspartate(2-)		(2S)-2-(methanimidamido)butanedioate	158.11222	N-methanimidoyl-L-aspartate	[H]C(=N)N[C@@H](CC([O-])=O)C([O-])=O	XTPIFIMCFHNJOH-VKHMYHEASA-L	C5H6N2O4	InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-2/t3-/m0/s1		chebi:33558	chebi:28965		formula	C5H6N2O4
chebi:78314				4-O-dimethylallyl-L-tyrosine zwitterion		CC(C)=CCOc1ccc(C[C@H]([NH3+])C([O-])=O)cc1	4-O-dimethylallyl-L-tyrosine	C14H19NO3	4-O-prenyl-L-tyrosine zwitterion	249.30560	InChI=1S/C14H19NO3/c1-10(2)7-8-18-12-5-3-11(4-6-12)9-13(15)14(16)17/h3-7,13H,8-9,15H2,1-2H3,(H,16,17)/t13-/m0/s1	(2S)-2-azaniumyl-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}propanoate	DVPQPQUTSYCKEZ-ZDUSSCGKSA-N				metacyc	CPD-16653;	;formula	C14H19NO3;	;pmid	9762440
chebi:15689		chebi:881		2,3-dihydroxy-3-methylbutanoic acid		134.13050	2,3-dihydroxy-3-methylbutanoic acid	2,3-Dihydroxy-isovaleric acid	alpha,beta-Dihydroxyisovaleric acid	JTEYKUFKXGDTEU-UHFFFAOYSA-N	InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)	CC(C)(O)C(O)C(O)=O	C5H10O4		chebi:35972		beilstein	1756569;	;cas	1756-18-9;	;kegg	C04039;	;knapsack	C00019678;	;formula	C5H10O4
chebi:123965				2-[(2R,3R,6R)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-pyrimidinylmethyl)acetamide		433.409	C20H21F2N5O4	MOYKFZGAGJCWIL-LESCRADOSA-N	C1=C[C@H]([C@@H](O[C@@H]1CC(=O)NCC2=NC=NC=C2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	InChI=1S/C20H21F2N5O4/c21-12-1-3-15(22)17(7-12)27-20(30)26-16-4-2-14(31-18(16)10-28)8-19(29)24-9-13-5-6-23-11-25-13/h1-7,11,14,16,18,28H,8-10H2,(H,24,29)(H2,26,27,30)/t14-,16+,18-/m0/s1				lincs	LSM-35407;	;formula	C20H21F2N5O4
chebi:57851				tropiniumone		tropiniumone cation	(8-syn)-8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane	InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/p+1/t6-,7+	140.20290	QQXLDOJGLXJCSE-KNVOCYPGSA-O	tropinone cation	C8H14NO	tropiniumone(1+)	tropinone	C[NH+]1[C@H]2CC[C@@H]1CC(=O)C2				formula	C8H14NO
chebi:73833				beta-Ala-Ala		InChI=1S/C6H12N2O3/c1-4(6(10)11)8-5(9)2-3-7/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1	C[C@H](NC(=O)CCN)C(O)=O	beta-Ala-L-Ala	beta-alanylalanine	C6H12N2O3	beta-alanyl-L-alanine	OSOCQWFTTAPWEK-BYPYZUCNSA-N	160.17110		chebi:46761		reaxys	1942951;	;formula	C6H12N2O3
chebi:123044				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		DTKVBNZNKFXGOR-ZAVRPYQWSA-N	526.624	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6	C32H34N2O5	InChI=1S/C32H34N2O5/c35-19-29-31-27(26-15-24(13-14-28(26)39-31)34-32(37)23-7-4-8-23)16-25(38-29)17-30(36)33-18-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-3,5-6,9-15,23,25,27,29,31,35H,4,7-8,16-19H2,(H,33,36)(H,34,37)/t25-,27-,29-,31+/m1/s1				lincs	LSM-34487;	;formula	C32H34N2O5
chebi:71590				(3E,5Z)-tetradecadienoate		megatomoate	3-trans,5-cis-tetradecadienoate	InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h9-12H,2-8,13H2,1H3,(H,15,16)/p-1/b10-9-,12-11+	223.33120	CCCCCCCC\\C=C/C=C/CC([O-])=O	(3E,5Z)-tetradeca-3,5-dienoate	YRUMHTHCEZRHTN-XAZJVICWSA-M	3-trans,5-cis-tetradecadienoate(1-)	(E,Z)-tetradeca-3,5-dienoate	C14H23O2	(3E,5Z)-tetradecadienoate(1-)		chebi:76567	chebi:59203	chebi:57560		metacyc	CPD0-1159;	;formula	C14H23O2
chebi:35551				fluoroalkanoic acid		fluoroalkanoic acids		chebi:25384		formula	
chebi:89914				PC(P-18:1(11Z)/22:2(13Z,16Z))		GPCho(18:1w7/22:2w6)	Phosphatidylcholine(40:3)	PC aa C40:3	Phosphatidylcholine(18:1w7/22:2w6)	824.206	C(C(CO/C=C\\CCCCCCCC/C=C\\CCCCCC)OC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C	Lecithin	1-(1-Enyl-vaccenoyl)-2-docosadienoyl-sn-glycero-3-phosphocholine	PC(18:1/22:2)	GPCho(40:3)	PC(18:1n7/22:2n6)	GPCho(18:1/22:2)	PC(18:1w7/22:2w6)	GPCho(18:1n7/22:2n6)	C48H90NO7P	InChI=1S/C48H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,40,43,47H,6-13,15,18,21,23-39,41-42,44-46H2,1-5H3/b16-14-,19-17-,22-20-,43-40-	Phosphatidylcholine(18:1n7/22:2n6)	[2-({2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	GCJYMGXKZROELS-ARPDTERPSA-N	PC(40:3)	Phosphatidylcholine(18:1/22:2)		chebi:36313		hmdb	HMDB11291;	;pmid	24023812;	;formula	C48H90NO7P
chebi:41630				S-oxy-L-cysteine		137.15800	3-(oxido-lambda(4)-sulfanyl)-L-alanine	[H]S(=O)C[C@H](N)C(O)=O	S-oxocysteine	L-cysteine sulfoxide	3-(oxidosulfanyl)-L-alanine	BHLMCOCHAVMHLD-REOHCLBHSA-N	C3H7NO3S	InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,8H,1,4H2,(H,5,6)/t2-/m0/s1	L-cysteine S-oxide	S-oxycysteine	S-oxo-L-cysteine	cysteine sulphoxide	L-cysteine sulphoxide	cysteine S-oxide	cysteine sulfoxide		chebi:83822		reaxys	6767124;	;formula	C3H7NO3S
chebi:107675				2-[[4-(4-fluorophenyl)-5-[(1-methyl-2-pyrrolyl)methyl]-1,2,4-triazol-3-yl]thio]-N-(2-oxolanylmethyl)acetamide		429.513	CN1C=CC=C1CC2=NN=C(N2C3=CC=C(C=C3)F)SCC(=O)NCC4CCCO4	InChI=1S/C21H24FN5O2S/c1-26-10-2-4-17(26)12-19-24-25-21(27(19)16-8-6-15(22)7-9-16)30-14-20(28)23-13-18-5-3-11-29-18/h2,4,6-10,18H,3,5,11-14H2,1H3,(H,23,28)	C21H24FN5O2S	VSPDCSSRROXDMQ-UHFFFAOYSA-N				lincs	LSM-19054;	;formula	C21H24FN5O2S
chebi:50069				stemar-13-ene		[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]11CC[C@H](C1)C(C)=C2	InChI=1S/C20H32/c1-14-12-16-6-7-17-18(2,3)9-5-10-19(17,4)20(16)11-8-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16+,17+,19+,20-/m1/s1	C20H32	272.46808	(4aS,6aS,9R,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,3,4,4a,5,6,6a,9,10,11,11b-dodecahydro-9,11a-methanocyclohepta[a]naphthalene	stemar-13-ene	MCRAOCBPZAIHJQ-QBYKVAOYSA-N				beilstein	5334696;	;kegg	C18223;	;formula	C20H32
chebi:99643				LSM-11022		YDHXSWOLXDIZHC-MRNSCZIKSA-N	C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21+,22+,23+/m1/s1	473.563		chebi:24995		lincs	LSM-11022;	;formula	C25H35N3O6
chebi:85747				triacylglycerol 56:9		901.3899	TAG(56:9)	triacylglycerol(56:9)	TG(56:9)	C59H96O6	[*]C(=O)OCC(COC([*])=O)OC([*])=O		chebi:17855		formula	C59H96O6
chebi:126348				3-cyclohexyl-1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC4CCCCC4	719.835	InChI=1S/C37H52F3N5O6/c1-24-21-45(25(2)23-46)34(47)31-20-30(42-35(48)41-29-15-13-27(14-16-29)37(38,39)40)17-18-32(31)51-26(3)10-8-9-19-50-33(24)22-44(4)36(49)43-28-11-6-5-7-12-28/h13-18,20,24-26,28,33,46H,5-12,19,21-23H2,1-4H3,(H,43,49)(H2,41,42,48)/t24-,25+,26-,33-/m0/s1	MJLMJXYCUJDZRA-CEMVDLCSSA-N	C37H52F3N5O6		chebi:24995		lincs	LSM-37914;	;formula	C37H52F3N5O6
chebi:66097				isorhamnetin 3-O-alpha-L-[6''''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside]		5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxy-2-O-{6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}-alpha-L-mannopyranoside	C37H38O18	[H][C@]1(O[C@H](COC(=O)\\C=C\\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@H]1O)Oc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(OC)c1	InChI=1S/C37H38O18/c1-15-27(43)31(47)35(55-36-32(48)30(46)28(44)24(53-36)14-50-25(42)10-5-16-3-7-18(38)8-4-16)37(51-15)54-34-29(45)26-21(41)12-19(39)13-23(26)52-33(34)17-6-9-20(40)22(11-17)49-2/h3-13,15,24,27-28,30-32,35-41,43-44,46-48H,14H2,1-2H3/b10-5+/t15-,24+,27-,28+,30-,31+,32+,35+,36-,37-/m0/s1	NACZCQPMPCWDEE-APOKSGMJSA-N	770.68680		chebi:25401	chebi:36087		chemspider	9193345;	;reaxys	9181336;	;formula	C37H38O18
chebi:61069				anthropyranosyl-(1->3)-Rhap-(1->3)-Rhap-(1->2)-Rhap		anthropyranosyl-(1->3)-beta-rhamnopyranosyl-(1->3)-beta-rhamnnopyranosyl-(1->2)-L-rhamnopyranose	C30H53NO18	anthrose tetrasaccharide	NQWUIEBTVLOMCE-VKASMFIOSA-N	CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@H](O[C@H]3C(O)O[C@@H](C)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O	anthropyranosyl-(1->3)-Rha-(1->3)-Rha-(1->2)-Rha	4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucopyranosyl-(1->3)-beta-L-rhamnopyranosyl-(1->3)-beta-L-rhamnopyranosyl-(1->2)-L-rhamnopyranose	InChI=1S/C30H53NO18/c1-9-14(31-13(32)8-30(5,6)41)18(36)25(42-7)29(44-9)48-23-17(35)12(4)45-27(21(23)39)47-22-16(34)11(3)46-28(20(22)38)49-24-19(37)15(33)10(2)43-26(24)40/h9-12,14-29,33-41H,8H2,1-7H3,(H,31,32)/t9-,10+,11+,12+,14-,15+,16+,17+,18+,19-,20-,21-,22-,23-,24-,25-,26?,27-,28-,29-/m1/s1	4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucopyranosyl-(1->3)-6-deoxy-beta-L-mannopyranosyl-(1->3)-6-deoxy-beta-L-mannopyranosyl-(1->2)-6-deoxy-L-mannopyranose	715.73770				pmid	18155682;	;formula	C30H53NO18
chebi:58424		chebi:59460		1-(5-phospho-D-ribosyl)-ATP(6-)		713.22790	C15H19N5O20P4	InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/p-6/t5-,6-,8-,9-,10-,11-,14?,15-/m1/s1	RKNHJBVBFHDXGR-MRUDJCSFSA-H	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1ncn(C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)c2=N				formula	C15H19N5O20P4
chebi:126949				LSM-38512		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C	QSJJIXXWPSYZRO-UAMLPYHUSA-N	InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-11-16(12-24)5-7-19(18)30-10-9-17-6-8-20(29-4)21(31-17)14-26(3)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17-,20-,21-/m1/s1	C23H31N3O5	429.510		chebi:24995		lincs	LSM-38512;	;formula	C23H31N3O5
chebi:104364				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		InChI=1S/C25H34N4O6/c1-7-23(30)29-12-15(2)22(33-6)13-28(5)25(32)19-9-8-18(11-21(19)34-14-16(29)3)26-24(31)20-10-17(4)35-27-20/h8-11,15-16,22H,7,12-14H2,1-6H3,(H,26,31)/t15-,16+,22-/m0/s1	486.562	C25H34N4O6	CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@H]1C)C)OC)C	ILZDYFIBDLQWDD-DMPWYTOCSA-N		chebi:24995		lincs	LSM-15728;	;formula	C25H34N4O6
chebi:126346				LSM-37912		InChI=1S/C29H35N3O5/c1-31-19-27-26(35-3)12-10-23(37-27)13-14-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23+,26-,27+/m0/s1	CIRYYAWURCKBQH-AYFYORAVSA-N	CN1C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC	505.606	C29H35N3O5		chebi:24995		lincs	LSM-37912;	;formula	C29H35N3O5
chebi:106424				N-[(5R,6S,9R)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C28H36FN5O5S/c1-19-13-34(14-21-7-6-8-22(29)11-21)20(2)17-39-25-12-23(31-40(36,37)27-16-32(3)18-30-27)9-10-24(25)28(35)33(4)15-26(19)38-5/h6-12,16,18-20,26,31H,13-15,17H2,1-5H3/t19-,20+,26-/m0/s1	C28H36FN5O5S	573.682	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4=CC(=CC=C4)F	UCVSNTHCJARTNZ-UNVFRBQDSA-N		chebi:24995		lincs	LSM-17783;	;formula	C28H36FN5O5S
chebi:50675				beta-D-glucosaminyl-(1->4)-D-glucosamine		340.32704	N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O	InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11?,12+/m1/s1	2-amino-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-D-glucopyranose	QLTSDROPCWIKKY-ZMYKSUFESA-N	C12H24N2O9		chebi:50674		beilstein	1654149;	;formula	C12H24N2O9
chebi:109974				1-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		C24H37N3O5S	UDSHYHUEGCAODY-NJNPRVFISA-N	479.635	InChI=1S/C24H37N3O5S/c1-5-12-25-24(29)26(4)15-22-17(2)14-27(18(3)16-28)33(30,31)23-11-10-20(13-21(23)32-22)19-8-6-7-9-19/h8,10-11,13,17-18,22,28H,5-7,9,12,14-16H2,1-4H3,(H,25,29)/t17-,18+,22+/m0/s1	CCCNC(=O)N(C)C[C@@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CCCC3)[C@H](C)CO)C		chebi:35618		lincs	LSM-21401;	;formula	C24H37N3O5S
chebi:83907				N-(2-hydroxydocosenoyl)-(3-O-sulfo-D-galactosyl)sphingosine(1-)		3-O-sulfo-D-galactosyl-N-(2-hydroxydocosenoyl)sphing-4-enine(1-)	N-(2-hydroxy-docosenoyl)-(3-O-sulfo-D-galactosyl)-sphing-4-enine	877.2395	2-OH-C22:1 galactosylceramide sulfate	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC(=O)C(O)[*]	C46H86NO12S		chebi:83875		formula	C46H86NO12S
chebi:74071				(15Z)-3-oxotetracosenoyl-CoA(4-)		3-oxo-15Z-tetracosenoyl-coenzyme A(4-)	(15Z)-3-ketotetracosenoyl-coenzyme A(4-)	InChI=1S/C45H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h11-12,31-32,34,38-40,44,56-57H,4-10,13-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b12-11-/t34-,38-,39-,40+,44-/m1/s1	(15Z)-3-oxotetracosenoyl-coenzyme A(4-)	C45H74N7O18P3S	3-keto-15Z-tetracosenoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(15Z)-3-oxotetracos-15-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	3-oxo-15cis-tetracosenoyl-CoA(4-)	CCCCCCCC\\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(15Z)-3-oxotetracosenoyl-CoA	(15Z)-3-ketotetracosenoyl-CoA(4-)	3-oxo-C24:1(n-9)-CoA(4-)	OYATWRUGHUAXMW-YVBAAGQKSA-J	1126.09100		chebi:84948	chebi:57347		formula	C45H74N7O18P3S
chebi:47552				2-[5-(4-carbamimidoylphenyl)furan-2-yl]-1H-benzimidazole-5-carboximidamide		344.37018	LXJNJISEUJIGFP-UHFFFAOYSA-N	C19H16N6O	InChI=1S/C19H16N6O/c20-17(21)11-3-1-10(2-4-11)15-7-8-16(26-15)19-24-13-6-5-12(18(22)23)9-14(13)25-19/h1-9H,(H3,20,21)(H3,22,23)(H,24,25)	2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-FURYL)-1H-BENZIMIDAZOLE-5-CARBOXIMIDAMIDE	[H]\\N=C(\\N([H])[H])c1c([H])c([H])c(c([H])c1[H])-c1oc(c([H])c1[H])-c1nc2c([H])c(c([H])c([H])c2n1[H])C(=N/[H])\\N([H])[H]	2-[5-(4-carbamimidoylphenyl)furan-2-yl]-1H-benzimidazole-5-carboximidamide				pdbechem	MBC;	;formula	C19H16N6O
chebi:67383				pterolinus C		XZHWXGQZQLTSGY-YPMLDQLKSA-N	316.34840	InChI=1S/C18H20O5/c1-10-12-8-16(21-3)17(22-4)9-15(12)23-18(10)11-5-6-14(20-2)13(19)7-11/h5-10,18-19H,1-4H3/t10-,18-/m0/s1	C18H20O5	5-[(2S,3S)-5,6-dimethoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol	COc1ccc(cc1O)[C@H]1Oc2cc(OC)c(OC)cc2[C@@H]1C		chebi:35618		reaxys	21548609;	;formula	C18H20O5;	;pmid	21488654
chebi:113864				1-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-cyclohexylurea		QXBUWZYZXJXLTK-GGJMMHKRSA-N	InChI=1S/C31H42N4O6/c1-20-15-35(21(2)18-36)30(37)24-10-7-11-25(33-31(38)32-23-8-5-4-6-9-23)29(24)41-28(20)17-34(3)16-22-12-13-26-27(14-22)40-19-39-26/h7,10-14,20-21,23,28,36H,4-6,8-9,15-19H2,1-3H3,(H2,32,33,38)/t20-,21+,28+/m1/s1	C31H42N4O6	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	566.690				lincs	LSM-25296;	;formula	C31H42N4O6
chebi:129526				(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-1'-(3-pyridinylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C26H33N5O3/c1-4-9-28-25(33)31-17-26(15-30(16-26)13-18-6-5-10-27-12-18)23-20-8-7-19(34-3)11-21(20)29(2)24(23)22(31)14-32/h5-8,10-12,22,32H,4,9,13-17H2,1-3H3,(H,28,33)/t22-/m1/s1	CCCNC(=O)N1CC2(CN(C2)CC3=CN=CC=C3)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C	463.573	C26H33N5O3	KFUDZWZDFVVFQZ-JOCHJYFZSA-N				lincs	LSM-41077;	;formula	C26H33N5O3
chebi:59889				ureidoperacrylic acid		InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-	AJFKXWQDHFYKFK-UPHRSURJSA-N	C4H6N2O4	146.10140	(2Z)-3-(carbamoylamino)prop-2-eneperoxoic acid	NC(=O)N\\C=C/C(=O)OO	(Z)-3-ureidoacrylate peracid	ureidoacrylate peracid		chebi:52094		formula	C4H6N2O4
chebi:126398				1-cyclohexyl-3-[(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		DRQNCGZLFKRWDU-FXRKCPOXSA-N	InChI=1S/C36H52Cl2N4O5/c1-24-20-42(25(2)23-43)35(44)30-19-29(40-36(45)39-28-11-6-5-7-12-28)14-16-33(30)47-26(3)10-8-9-17-46-34(24)22-41(4)21-27-13-15-31(37)32(38)18-27/h13-16,18-19,24-26,28,34,43H,5-12,17,20-23H2,1-4H3,(H2,39,40,45)/t24-,25-,26-,34+/m1/s1	691.729	C36H52Cl2N4O5	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl		chebi:24995		lincs	LSM-37963;	;formula	C36H52Cl2N4O5
chebi:81467				7alpha-Hydroxypregnenolone		InChI=1S/C21H32O3/c1-12(22)15-4-5-16-19-17(7-9-21(15,16)3)20(2)8-6-14(23)10-13(20)11-18(19)24/h11,14-19,23-24H,4-10H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1	C21H32O3	7alpha-hydroxypregnenolone	UEWNVBNIVGLQPG-XXHSLLPRSA-N	3beta,7alpha-Dihydroxy-5-pregnen-20-one	332.47700	CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C				kegg	C18038;	;formula	C21H32O3
chebi:104749				N-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C31H45N3O8S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	619.772	InChI=1S/C31H45N3O8S/c1-21-16-34(22(2)19-35)31(36)26-15-25(32-43(5,37)38)10-12-27(26)42-23(3)8-6-7-13-39-30(21)18-33(4)17-24-9-11-28-29(14-24)41-20-40-28/h9-12,14-15,21-23,30,32,35H,6-8,13,16-20H2,1-5H3/t21-,22-,23+,30-/m0/s1	KQLDLPDWVHVVHP-HKMOBIFTSA-N		chebi:24995		lincs	LSM-16112;	;formula	C31H45N3O8S
chebi:79620				17-Methyl-5-alpha-androst-2-en-17-beta-ol		288.46750	InChI=1S/C20H32O/c1-18-11-5-4-6-14(18)7-8-15-16(18)9-12-19(2)17(15)10-13-20(19,3)21/h4-5,14-17,21H,6-13H2,1-3H3/t14-,15-,16+,17+,18+,19+,20+/m1/s1	FRVHJVATKMIOPQ-PAPWGAKMSA-N	C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C	C20H32O				cas	3275-64-7;	;kegg	C15101;	;formula	C20H32O
chebi:80002				Octachlorocamphene		C10H8Cl8	InChI=1S/C10H8Cl8/c1-4-5(2,3)7(12)8(13,14)6(4,11)9(15,16)10(7,17)18/h1H2,2-3H3	411.79500	LVJGHULVGIFLAE-UHFFFAOYSA-N	CC1(C)C(=C)C2(Cl)C(Cl)(Cl)C(Cl)(Cl)C1(Cl)C2(Cl)Cl				cas	1319-80-8;	;kegg	C15648;	;formula	C10H8Cl8
chebi:127542				1-[(1R)-1-(hydroxymethyl)-7-methoxy-1',9-dimethyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-phenylethanone		InChI=1S/C25H29N3O3/c1-26-14-25(15-26)16-28(22(30)11-17-7-5-4-6-8-17)21(13-29)24-23(25)19-10-9-18(31-3)12-20(19)27(24)2/h4-10,12,21,29H,11,13-16H2,1-3H3/t21-/m0/s1	C25H29N3O3	419.517	KLFBAQLYBKDDIQ-NRFANRHFSA-N	CN1CC2(C1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)CC5=CC=CC=C5				lincs	LSM-39100;	;formula	C25H29N3O3
chebi:131618				(R)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester		[C@@H](OCCCCCCCCCCCC)(COCCCCCCCCCCCC)COC(CCCC(OC=1C(=C2C(=CC1)N=C3C(O2)=CC(C=C3)=O)C)=O)=O	InChI=1S/C45H69NO8/c1-4-6-8-10-12-14-16-18-20-22-31-50-34-38(51-32-23-21-19-17-15-13-11-9-7-5-2)35-52-43(48)25-24-26-44(49)53-41-30-29-40-45(36(41)3)54-42-33-37(47)27-28-39(42)46-40/h27-30,33,38H,4-26,31-32,34-35H2,1-3H3/t38-/m1/s1	C45H69NO8	(2R)-2,3-bis(dodecyloxy)propyl 6-methyl-3-oxo-3H-phenoxazin-7-yl pentanedioate	JEGLJLCZRAWOBI-KXQOOQHDSA-N	752.033		chebi:64611		formula	C45H69NO8
chebi:89538				5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-sulphate-O-methyl		302.302	C=1(C=C(C=C(C1)O)CC2OC(CC2)=O)OS(=O)(=O)OC	C12H14O7S	3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl methyl sulfate	InChI=1S/C12H14O7S/c1-17-20(15,16)19-11-6-8(4-9(13)7-11)5-10-2-3-12(14)18-10/h4,6-7,10,13H,2-3,5H2,1H3	FXGBBWWEXQWRKV-UHFFFAOYSA-N				hmdb	HMDB60031;	;pmid	22827565;	;formula	C12H14O7S
chebi:59587				disodium clodronate tetrahydrate		XWHPUCFOTRBMGS-UHFFFAOYSA-L	disodium (dichloromethylene)disphosphonate tetrahydrate	clodronate disodium	CH10Cl2Na2O10P2	360.91700	O.O.O.O.[Na+].[Na+].OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O	InChI=1S/CH4Cl2O6P2.2Na.4H2O/c2-1(3,10(4,5)6)11(7,8)9;;;;;;/h(H2,4,5,6)(H2,7,8,9);;;4*1H2/q;2*+1;;;;/p-2	disodium (dichloromethanediyl)bis[hydrogen (phosphonate)]--water (1/4)	clodronate disodium tetrahydrate				formula	CH10Cl2Na2O10P2
chebi:39113				jasmolin I		NZKIRHFOLVYKFT-VUMXUWRFSA-N	InChI=1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-/t16-,18+,19+/m1/s1	Jasmolin I	(1S)-2-methyl-4-oxo-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	C21H30O3	CC\\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C	330.46110		chebi:39098		cas	4466-14-2;	;beilstein	2162077;	;kegg	C16780;	;formula	C21H30O3
chebi:113492				4-fluoro-N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C22H32FN5O5S/c1-16-11-28(17(2)14-29)22(30)5-4-10-27-12-19(24-25-27)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,12,16-17,21,29H,4-5,10-11,13-15H2,1-3H3/t16-,17+,21-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@@H](C)CO	C22H32FN5O5S	497.585	RIYOEJIKZKGUHQ-LLGFUMIMSA-N		chebi:24995		lincs	LSM-24899;	;formula	C22H32FN5O5S
chebi:107874				N-[3-(1-azepanyl)propyl]-1-[(4-methoxyphenyl)methyl]-5-oxo-3-pyrrolidinecarboxamide		COC1=CC=C(C=C1)CN2CC(CC2=O)C(=O)NCCCN3CCCCCC3	387.517	SUGUQDCKEXSSGJ-UHFFFAOYSA-N	C22H33N3O3	InChI=1S/C22H33N3O3/c1-28-20-9-7-18(8-10-20)16-25-17-19(15-21(25)26)22(27)23-11-6-14-24-12-4-2-3-5-13-24/h7-10,19H,2-6,11-17H2,1H3,(H,23,27)		chebi:46770		lincs	LSM-19251;	;formula	C22H33N3O3
chebi:73713				undecanedioic acid		C11H20O4	undecanedioic acid	216.27410	1,11-Undecanedioic acid	LWBHHRRTOZQPDM-UHFFFAOYSA-N	1,9-Nonanedicarboxylic acid	Hendecanedioic acid	InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)	Undecanedionic acid	OC(=O)CCCCCCCCCC(O)=O		chebi:28383		hmdb	HMDB00888;	;formula	C11H20O4;	;lipid_maps_instance	LMFA01170007;	;cas	1852-04-6;	;pmid	2331533	131675;	;reaxys	1780537
chebi:63917				symphytine oxide		symphytine N-oxide	(1R,7aR)-7-({[(2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl]oxy}methyl)-4-oxido-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2E)-2-methylbut-2-enoate	C20H31NO7	N-oxidosymphytine	397.46260	[H][C@@]12[C@@H](CC[N+]1([O-])CC=C2COC(=O)[C@](O)(C(C)C)[C@H](C)O)OC(=O)C(\\C)=C\\C	MTHHNSCIBYQVSB-FMYLHMKPSA-N	InChI=1S/C20H31NO7/c1-6-13(4)18(23)28-16-8-10-21(26)9-7-15(17(16)21)11-27-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-,21?/m0/s1		chebi:50654		cas	72698-57-8;	;formula	C20H31NO7
chebi:75064				trans-2-docosenoyl-CoA		1088.08700	InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h22-23,30-32,36-38,42,53-54H,4-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b23-22+/t32-,36-,37-,38+,42-/m1/s1	(E)-2-docosenoyl-coenzyme A	(E)-2-docosenoyl-CoA	CCCCCCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	KRTIFNFQCJTGMV-DYAVHEMFSA-N	trans-2-docosenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-docos-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C43H76N7O17P3S		chebi:33184	chebi:50998	chebi:85348		metacyc	CPD-14281;	;formula	C43H76N7O17P3S
chebi:8434				prochloraz		InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3	TVLSRXXIMLFWEO-UHFFFAOYSA-N	376.66500	CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1	C15H16Cl3N3O2	N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]-1H-imidazole-1-carboxamide		chebi:35618	chebi:27096		pesticides	prochloraz;	;kegg	C11182;	;formula	C15H16Cl3N3O2;	;cas	67747-09-5;	;reaxys	8155344;	;pmid	24964350	25163568	24401010
chebi:4021				Cyclopamine		C27H41NO2	C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC2=C1C	InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1	QASFUMOKHFSJGL-LAFRSMQTSA-N	Cyclopamine	411.621				cas	4449-51-8;	;kegg	C10798;	;knapsack	C00002245;	;formula	C27H41NO2
chebi:76607				macitentan		ACT-064992	C19H20Br2N6O4S	ACT064992	ACT 064992	JGCMEBMXRHSZKX-UHFFFAOYSA-N	macitentan	OPSUMIT	InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)	588.27300	CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1	macitentanum	N-[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]-N'-propylsulfuric diamide		chebi:35618		wikipedia	Macitentan;	;kegg	D10135;	;formula	C19H20Br2N6O4S;	;cas	441798-33-0;	;patent	US2008233188	WO2007119214	WO2008026156;	;pmid	22458347	22311911	24122306	22525377	23997048	23353592	23077657	23068290	23192269	24297706	23817130	23682110	23830395	24249746	24122797	22862294	22189899	24261583	23900878	21403842	23568224	22348175	23204120	23984728;	;reaxys	11340634
chebi:132871				(-)-homalomenol D		homalomenol D	InChI=1S/C15H26O2/c1-9(2)10-5-7-14(3)11-6-8-15(4,16)13(17-11)12(10)14/h9-13,16H,5-8H2,1-4H3/t10-,11+,12+,13+,14-,15+/m0/s1	C15H26O2	238.366	[C@@]12([C@](CC[C@]([C@]3([C@@]1([C@@](CC3)(C(C)C)[H])[H])C)(O2)[H])(C)O)[H]	rel-(1R,2R,5S,6S,7R,8R)-5-isopropyl-2,8-dimethyl-11-oxatricyclo[5.3.1.0(2,6)]undecan-8-ol	YEBFCABPNPSILV-RUDNTAQLSA-N		chebi:37407	chebi:26878		reaxys	5425478;	;formula	C15H26O2
chebi:93535				N-(1,3-benzodioxol-5-ylmethyl)-6-(2-chlorophenyl)-4-quinazolinamine		389.835	YGMUMZXCMHTBPH-UHFFFAOYSA-N	C1OC2=C(O1)C=C(C=C2)CNC3=NC=NC4=C3C=C(C=C4)C5=CC=CC=C5Cl	C22H16ClN3O2	InChI=1S/C22H16ClN3O2/c23-18-4-2-1-3-16(18)15-6-7-19-17(10-15)22(26-12-25-19)24-11-14-5-8-20-21(9-14)28-13-27-20/h1-10,12H,11,13H2,(H,24,25,26)				lincs	LSM-3964;	;formula	C22H16ClN3O2
chebi:126421				(2R)-4-[4-[(8S,9S,10R)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol		C[C@H](C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CCOCC4)O	BFTPGHPTOTYTCQ-HVVFZDMJSA-N	412.566	InChI=1S/C25H36N2O3/c1-19(29)4-5-20-6-8-22(9-7-20)25-23-17-26(16-21-10-14-30-15-11-21)12-2-3-13-27(23)24(25)18-28/h6-9,19,21,23-25,28-29H,2-3,10-18H2,1H3/t19-,23-,24+,25+/m1/s1	C25H36N2O3				lincs	LSM-37986;	;formula	C25H36N2O3
chebi:58705				N-acetyl-beta-neuraminate		SQVRNKJHWKZAKO-PFQGKNLYSA-M	308.26190	5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate	[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO	N-acetyl-beta-neuraminate	InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-1/t5-,6+,7+,8+,9+,11-/m0/s1	C11H18NO9		chebi:63551	chebi:35757		beilstein	4822969;	;formula	C11H18NO9
chebi:55435				beta-L-aspartyl-L-arginine		C10H19N5O5	N[C@@H](CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O	QCGCETFHYOEVAI-WDSKDSINSA-N	L-beta-aspartyl-L-arginine	InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1	289.28840		chebi:46761		beilstein	2510818;	;formula	C10H19N5O5
chebi:130995				(2S,3S)-N-cyclohexyl-1-(cyclopentylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		C25H37N3O2	InChI=1S/C25H37N3O2/c29-16-22-23(20-11-3-1-4-12-20)25(28(22)15-19-9-7-8-10-19)17-27(18-25)24(30)26-21-13-5-2-6-14-21/h1,3-4,11-12,19,21-23,29H,2,5-10,13-18H2,(H,26,30)/t22-,23+/m1/s1	411.581	C1CCC(CC1)NC(=O)N2CC3(C2)[C@H]([C@H](N3CC4CCCC4)CO)C5=CC=CC=C5	OHRZRQPSTZYOKV-PKTZIBPZSA-N				lincs	LSM-42543;	;formula	C25H37N3O2
chebi:78002				hexamethyldisiloxane		UQEAIHBTYFGYIE-UHFFFAOYSA-N	((CH3)3Si)2O	hexamethyldisiloxane	C6H18OSi2	C[Si](C)(C)O[Si](C)(C)C	Oxybis(trimethylsilane)	Bis(trimethylsilyl)ether	Bis(trimethylsilyl)oxide	InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3	162.37750	HMDSO				cas	107-46-0;	;wikipedia	Hexamethyldisiloxane;	;reaxys	1736258;	;formula	C6H18OSi2;	;pmid	22192564	22812650	23121963
chebi:107168				6-methyl-2-[(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester		SFEQCJFWZHMMHV-UHFFFAOYSA-N	InChI=1S/C19H22N2O3S/c1-4-24-19(23)17-14-7-8-21(3)11-16(14)25-18(17)20-10-13-9-12(2)5-6-15(13)22/h5-6,9-10,20H,4,7-8,11H2,1-3H3	CCOC(=O)C1=C(SC2=C1CCN(C2)C)NC=C3C=C(C=CC3=O)C	C19H22N2O3S	358.456				lincs	LSM-18522;	;formula	C19H22N2O3S
chebi:107428				6-[(4-fluorophenyl)methyl]-5,7-dimethyl-2H-pyrrolo[3,4-d]pyridazin-1-one		InChI=1S/C15H14FN3O/c1-9-13-7-17-18-15(20)14(13)10(2)19(9)8-11-3-5-12(16)6-4-11/h3-7H,8H2,1-2H3,(H,18,20)	271.290	C15H14FN3O	FOJBATYLECKUFU-UHFFFAOYSA-N	CC1=C2C=NNC(=O)C2=C(N1CC3=CC=C(C=C3)F)C				lincs	LSM-18782;	;formula	C15H14FN3O
chebi:127811				[(3aS,4R,9bS)-8-bromo-1-(3-fluorophenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)Br)S(=O)(=O)C4=CC=CC(=C4)F)CO	455.342	C19H20BrFN2O3S	InChI=1S/C19H20BrFN2O3S/c1-22-17-6-5-12(20)9-16(17)19-15(18(22)11-24)7-8-23(19)27(25,26)14-4-2-3-13(21)10-14/h2-6,9-10,15,18-19,24H,7-8,11H2,1H3/t15-,18-,19-/m0/s1	AEUWGDSTZGKNSC-SNRMKQJTSA-N				lincs	LSM-39367;	;formula	C19H20BrFN2O3S
chebi:82799				(R)-nephthenol		ZJWQYSDAWSDJRA-QPHFJTKNSA-N	C\\C1=C/CC\\C(C)=C\\C[C@@H](CC\\C(C)=C\\CC1)C(C)(C)O	(R)-nephthenol	(-)-Nephthenol	290.48340	C20H34O	Nephthenol	InChI=1S/C20H34O/c1-16-8-6-10-17(2)12-14-19(20(4,5)21)15-13-18(3)11-7-9-16/h8,11-12,19,21H,6-7,9-10,13-15H2,1-5H3/b16-8+,17-12+,18-11+/t19-/m0/s1	2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-ol		chebi:26878		formula	C20H34O;	;cas	53915-41-6;	;reaxys	4189963;	;pmid	17007411	9677266	10579864	23386483;	;knapsack	C00049734;	;metacyc	CPD-16929
chebi:28334		chebi:25129	chebi:6659		malonamoyl-CoA		852.59686	C24H39N8O18P3S	Malonamoyl-CoA	malonamoyl-coenzyme A	InChI=1S/C24H39N8O18P3S/c1-24(2,19(37)22(38)28-4-3-14(34)27-5-6-54-15(35)7-13(25)33)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)32-11-31-16-20(26)29-10-30-21(16)32/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H2,25,33)(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-amino-3-oxopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(N)=O	KRWKKOAUSKOTIG-DVVLENMVSA-N		chebi:17984		kegg	C06625;	;formula	C24H39N8O18P3S
chebi:52558				2-formylporphyrin		2-formylporphine	InChI=1S/C21H14N4O/c26-12-13-7-20-10-18-4-3-16(23-18)8-14-1-2-15(22-14)9-17-5-6-19(24-17)11-21(13)25-20/h1-12,22,25H/b14-8-,15-9-,16-8-,17-9-,18-10-,19-11-,20-10-,21-11-	ANAVQYSJOUMZRI-YLHWRNOOSA-N	C21H14N4O	338.36210	porphyrin-2-carbaldehyde	O=Cc1cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3		chebi:17478		formula	C21H14N4O
chebi:73081				O-(15-carboxypentadecanoyl)carnitine		429.59060	C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCCCCCCCCCCC(O)=O	(15-carboxypentadecanoyl)carnitine	UNHCPLSWMNPZTD-UHFFFAOYSA-N	3-[(15-carboxypentadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate	3-[(15-carboxypentadecanoyl)oxy]-4-(trimethylammonio)butanoate	InChI=1S/C23H43NO6/c1-24(2,3)19-20(18-22(27)28)30-23(29)17-15-13-11-9-7-5-4-6-8-10-12-14-16-21(25)26/h20H,4-19H2,1-3H3,(H-,25,26,27,28)	C23H43NO6		chebi:17387		pmid	23315938;	;formula	C23H43NO6
chebi:79762				5beta-pregn-11-ene-3,20-dione		314.46170	C21H30O2	InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,11,14,16-19H,4-8,10,12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1	ZQTJQOPWOKKYDC-XWOJZHJZSA-N	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C=C[C@]12C	5beta-pregn-11-ene-3,20-dione		chebi:36885	chebi:47788		cas	1096-39-5;	;kegg	C15260;	;reaxys	2296564;	;formula	C21H30O2
chebi:86812				lignin cw compound-29		InChI=1S/C27H34O11/c1-15(36-17(3)29)20-12-23(33-7)27(24(13-20)34-8)38-25(14-35-16(2)28)26(37-18(4)30)19-9-10-21(31-5)22(11-19)32-6/h9-13,15,25-26H,14H2,1-8H3	PNRYUSNBKGPSFJ-UHFFFAOYSA-N	C27H34O11	CC(C1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C=2C=CC(=C(C2)OC)OC)OC(C)=O)OC)OC(C)=O	534.210111908		chebi:33308		formula	C27H34O11
chebi:121101				N-(2-methoxyethyl)-5-(3-methoxyphenyl)-3-isoxazolecarboxamide		QEQVFGUGFGNWMA-UHFFFAOYSA-N	276.288	InChI=1S/C14H16N2O4/c1-18-7-6-15-14(17)12-9-13(20-16-12)10-4-3-5-11(8-10)19-2/h3-5,8-9H,6-7H2,1-2H3,(H,15,17)	C14H16N2O4	COCCNC(=O)C1=NOC(=C1)C2=CC(=CC=C2)OC		chebi:51683		lincs	LSM-32544;	;formula	C14H16N2O4
chebi:108543				1-(4-methoxyphenyl)-3-(6-methyl-2-pyridinyl)urea		InChI=1S/C14H15N3O2/c1-10-4-3-5-13(15-10)17-14(18)16-11-6-8-12(19-2)9-7-11/h3-9H,1-2H3,(H2,15,16,17,18)	KRKHHVFLJIIDQL-UHFFFAOYSA-N	C14H15N3O2	257.288	CC1=NC(=CC=C1)NC(=O)NC2=CC=C(C=C2)OC				lincs	LSM-19917;	;formula	C14H15N3O2
chebi:23253				cinnamoyl-CoAs		cinnamoyl-CoAs		chebi:17984		kegg	C00540
chebi:68277				(-)-jasplakinolide Z4		XWCIEJNXKGXQCZ-YZTGKPPRSA-N	C27H39BrN4O4	InChI=1S/C27H39BrN4O4/c1-15(11-16(2)13-18(4)33)12-17(3)26(35)30-19(5)27(36)32(6)23(25(29)34)14-21-20-9-7-8-10-22(20)31-24(21)28/h7-11,16-19,23,31,33H,12-14H2,1-6H3,(H2,29,34)(H,30,35)/b15-11+/t16-,17-,18-,19-,23+/m0/s1	C[C@H](O)C[C@@H](C)\\C=C(/C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1c(Br)[nH]c2ccccc12)C(N)=O	563.52700	N-[(2S,4E,6R,8S)-8-hydroxy-2,4,6-trimethylnon-4-enoyl]-L-alanyl-2-bromo-Nalpha-methyl-D-tryptophanamide		chebi:23643		reaxys	21404706;	;formula	C27H39BrN4O4;	;pmid	21241058
chebi:58248				2,3-bisphosphonato-D-glycerate(5-)		260.99740	[O-]C(=O)[C@@H](COP([O-])([O-])=O)OP([O-])([O-])=O	InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/p-5/t2-/m1/s1	2,3-bisphosphonato-D-glycerate	C3H3O10P2	XOHUEYCVLUUEJJ-UWTATZPHSA-I	(2R)-2,3-bis(phosphonatooxy)propanoate	2,3-bisphosphonato-D-glycerate pentaanion	2,3-bisphospho-D-glycerate		chebi:35757		formula	C3H3O10P2
chebi:74386				phosphatidylinositol 48:1(1-)		O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	1032.7605287000001	phosphatidylinositol(48:1)	PI 48:1	C57H109O13P	PI(48:1)		chebi:57880		formula	C57H109O13P
chebi:121811				1-[1-(4-methoxyphenyl)propan-2-ylideneamino]-3-(4-propan-2-ylphenyl)thiourea		RNQAPTVYVQVTDO-UHFFFAOYSA-N	InChI=1S/C20H25N3OS/c1-14(2)17-7-9-18(10-8-17)21-20(25)23-22-15(3)13-16-5-11-19(24-4)12-6-16/h5-12,14H,13H2,1-4H3,(H2,21,23,25)	CC(C)C1=CC=C(C=C1)NC(=S)NN=C(C)CC2=CC=C(C=C2)OC	355.499	C20H25N3OS				lincs	LSM-33254;	;formula	C20H25N3OS
chebi:70489				(7'S)-parabenzlactone		C20H18O7	370.35270	NHMODCAASJDQKF-BIENJYKASA-N	(3R,4R)-4-[(S)-(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]-3-[(2H-1,3-benzodioxol-5-yl)methyl]oxolan-2-one	O[C@@H]([C@H]1COC(=O)[C@@H]1Cc1ccc2OCOc2c1)c1ccc2OCOc2c1	InChI=1S/C20H18O7/c21-19(12-2-4-16-18(7-12)27-10-25-16)14-8-23-20(22)13(14)5-11-1-3-15-17(6-11)26-9-24-15/h1-4,6-7,13-14,19,21H,5,8-10H2/t13-,14+,19-/m1/s1		chebi:37581		pmid	20954722;	;formula	C20H18O7;	;reaxys	11003333
chebi:114469				2-(3-ethylphenoxy)-N-[4-(2-pyridinylsulfamoyl)phenyl]acetamide		CCC1=CC(=CC=C1)OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC=N3	MBUXEGUOLZAIGI-UHFFFAOYSA-N	411.476	InChI=1S/C21H21N3O4S/c1-2-16-6-5-7-18(14-16)28-15-21(25)23-17-9-11-19(12-10-17)29(26,27)24-20-8-3-4-13-22-20/h3-14H,2,15H2,1H3,(H,22,24)(H,23,25)	C21H21N3O4S		chebi:35358		lincs	LSM-25930;	;formula	C21H21N3O4S
chebi:77571				tropisetron(1+)		C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12	InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/p+1/t11-,12+,13+	C17H21N2O2	285.36030	ZNRGQMMCGHDTEI-ITGUQSILSA-O	(3-endo,8-syn)-3-[(1H-indol-3-ylcarbonyl)oxy]-8-methyl-8-azoniabicyclo[3.2.1]octane	tropisetron cation				formula	C17H21N2O2
chebi:116363				5-(1,3-benzodioxol-5-yl)-1-methyl-2-imidazolamine		IFFMVHLRENHEPF-UHFFFAOYSA-N	InChI=1S/C11H11N3O2/c1-14-8(5-13-11(14)12)7-2-3-9-10(4-7)16-6-15-9/h2-5H,6H2,1H3,(H2,12,13)	C11H11N3O2	217.224	CN1C(=CN=C1N)C2=CC3=C(C=C2)OCO3				lincs	LSM-27817;	;formula	C11H11N3O2
chebi:45794				4'-O-phosphonoadenosin-5'-yl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-\{[3-oxo-3-(\{2-[(2-oxopropyl)sulfanyl]ethyl\}amino)propyl]amino\}butyl dihydrogen diphosphate		InChI=1S/C24H40N7O17P3S/c1-13(32)9-52-7-6-26-15(33)4-5-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-8-14-18(47-49(37,38)39)17(34)23(46-14)31-12-30-16-20(25)28-11-29-21(16)31/h11-12,14,17-19,23,34-35H,4-10H2,1-3H3,(H,26,33)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t14-,17-,18-,19+,23-/m1/s1	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxopropyl)sulfanyl]ethyl}amino)propyl]amino}butyl dihydrogen diphosphate (non-preferred name)	GAMKENBUYYJLCQ-NDZSKPAWSA-N	[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-3-HYDROXY-2,2-DIMETHYL-4-OXO-4-{[3-OXO-3-({2-[(2-OXOPROPYL)THIO]ETHYL}AMINO)PROPYL]AMINO}BUTYL DIHYDROGEN DIPHOSPHATE	823.59866	[H]O[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])SC([H])([H])C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])O[P@](=O)(O[H])O[P@](=O)(O[H])OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c(nc([H])nc23)N([H])[H])[C@]([H])(O[H])[C@]1([H])OP(=O)(O[H])O[H]	C24H40N7O17P3S				pdbechem	SOP;	;formula	C24H40N7O17P3S
chebi:108413				N-[2-(2-chlorophenoxy)ethyl]-2-(1H-indol-3-yl)-2-oxoacetamide		C18H15ClN2O3	C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)NCCOC3=CC=CC=C3Cl	ZBQWXDVLRFDJLZ-UHFFFAOYSA-N	342.777	InChI=1S/C18H15ClN2O3/c19-14-6-2-4-8-16(14)24-10-9-20-18(23)17(22)13-11-21-15-7-3-1-5-12(13)15/h1-8,11,21H,9-10H2,(H,20,23)				lincs	LSM-19789;	;formula	C18H15ClN2O3
chebi:95307				1-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C35H45FN4O7S	684.820	GEPQSEIVCGMSGO-CEMVDLCSSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-35(43)37-28-11-6-5-7-12-28)15-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)48(44,45)30-16-13-27(36)14-17-30/h5-7,11-18,20,24-26,33,41H,8-10,19,21-23H2,1-4H3,(H2,37,38,43)/t24-,25+,26-,33-/m0/s1		chebi:24995		lincs	LSM-6659;	;formula	C35H45FN4O7S
chebi:92035				2-(4-morpholinyl)-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]-9-(3-thiophenyl)-6-purinamine		477.501	C21H19N9O3S	C1COCCN1C2=NC3=C(C(=N2)NCC4=NC5=C(N4)C=C(C=C5)[N+](=O)[O-])N=CN3C6=CSC=C6	InChI=1S/C21H19N9O3S/c31-30(32)13-1-2-15-16(9-13)25-17(24-15)10-22-19-18-20(29(12-23-18)14-3-8-34-11-14)27-21(26-19)28-4-6-33-7-5-28/h1-3,8-9,11-12H,4-7,10H2,(H,24,25)(H,22,26,27)	XUHNVGCKTKHKED-UHFFFAOYSA-N		chebi:35666		lincs	LSM-2014;	;formula	C21H19N9O3S
chebi:114637				2-[[4-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)-2-methylphenyl]iminomethyl]propanedioic acid diethyl ester		447.403	C20H24F3NO7	InChI=1S/C20H24F3NO7/c1-5-29-16(25)14(17(26)30-6-2)11-24-15-9-8-13(10-12(15)4)19(28,20(21,22)23)18(27)31-7-3/h8-11,14,28H,5-7H2,1-4H3	CCOC(=O)C(C=NC1=C(C=C(C=C1)C(C(=O)OCC)(C(F)(F)F)O)C)C(=O)OCC	VCWSVXNNABRGLP-UHFFFAOYSA-N				lincs	LSM-26099;	;formula	C20H24F3NO7
chebi:121299				3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide		232.239	COC1=CC=C(C=C1)C2=NNC(=C2)C(=O)NN	C11H12N4O2	ISIHBTUBCACZGP-UHFFFAOYSA-N	InChI=1S/C11H12N4O2/c1-17-8-4-2-7(3-5-8)9-6-10(15-14-9)11(16)13-12/h2-6H,12H2,1H3,(H,13,16)(H,14,15)				lincs	LSM-32742;	;formula	C11H12N4O2
chebi:99982				N-[(2S,3S,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-cyclopropylacetamide		394.893	InChI=1S/C20H27ClN2O4/c21-15-5-3-14(4-6-15)11-22-19(25)10-16-7-8-17(18(12-24)27-16)23-20(26)9-13-1-2-13/h3-6,13,16-18,24H,1-2,7-12H2,(H,22,25)(H,23,26)/t16-,17-,18+/m0/s1	QFAVGRCFIOJHOR-OKZBNKHCSA-N	C1C[C@@H]([C@H](O[C@@H]1CC(=O)NCC2=CC=C(C=C2)Cl)CO)NC(=O)CC3CC3	C20H27ClN2O4				lincs	LSM-11361;	;formula	C20H27ClN2O4
chebi:5049				Fetidine		682.803	InChI=1S/C40H46N2O8/c1-41-13-11-22-17-31(45-4)32(46-5)20-26(22)28(41)15-24-9-10-30(44-3)40(49-8)39(24)50-34-19-25-16-29-36-23(12-14-42(29)2)18-35(48-7)38(43)37(36)27(25)21-33(34)47-6/h9-10,17-21,28-29,43H,11-16H2,1-8H3/t28-,29-/m0/s1	IBHSRCBKJMEBQB-VMPREFPWSA-N	Fetidine	C40H46N2O8	COc1cc2CCN(C)[C@@H](Cc3ccc(OC)c(OC)c3Oc3cc4C[C@@H]5N(C)CCc6cc(OC)c(O)c(-c4cc3OC)c56)c2cc1OC				cas	7072-86-8;	;kegg	C09441;	;knapsack	C00001858;	;formula	C40H46N2O8
chebi:111781				(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	C26H35N3O5	MTQIGCHWPBYMPN-RHGYRFJNSA-N	InChI=1S/C26H35N3O5/c1-17-12-29(18(2)15-30)26(31)20-7-6-8-21(27(3)4)25(20)34-24(17)14-28(5)13-19-9-10-22-23(11-19)33-16-32-22/h6-11,17-18,24,30H,12-16H2,1-5H3/t17-,18+,24-/m0/s1	469.574				lincs	LSM-23194;	;formula	C26H35N3O5
chebi:93528				6-methoxy-N-(4-methoxyphenyl)-4-quinazolinamine		281.310	InChI=1S/C16H15N3O2/c1-20-12-5-3-11(4-6-12)19-16-14-9-13(21-2)7-8-15(14)17-10-18-16/h3-10H,1-2H3,(H,17,18,19)	C16H15N3O2	XPJOMFBGKIABQW-UHFFFAOYSA-N	COC1=CC=C(C=C1)NC2=NC=NC3=C2C=C(C=C3)OC				lincs	LSM-3955;	;formula	C16H15N3O2
chebi:77287				1-(Z)-alk-1-enyl-sn-glycero-3-phosphocholine		C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO\\C=C/[*]	C10H21NO6PR	1-O-(1Z-alkenyl)-sn-glycero-3-phosphocholine	1-O-(Z)-alk-1-enyl-sn-glycero-3-phosphocholine		chebi:17832	chebi:78195		formula	C10H21NO6PR
chebi:51038				minaprine		minaprinum	minaprine	LDMWSLGGVTVJPG-UHFFFAOYSA-N	minaprina	InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)	4-(2-((4-Methyl-6-phenyl-3-pyridazinyl)amino)ethyl)morpholine	298.38294	Cc1cc(nnc1NCCN1CCOCC1)-c1ccccc1	4-Methyl-3-(2-morpholinoethylamino)-6-phenylpyridazin	4-methyl-N-(2-morpholin-4-ylethyl)-6-phenylpyridazin-3-amine	C17H22N4O	N-(4-Methyl-6-phenyl-3-pyridazinyl)-4-morpholineethanamine		chebi:32863		cas	25905-77-5;	;lincs	LSM-2037;	;kegg	D05039;	;formula	C17H22N4O;	;drugbank	DB00805;	;beilstein	1219740;	;patent	US4169158	DE2229215
chebi:88728				Tetrahydroaldosterone-3-glucuronide		O1[C@@]2(C3C(C4C(C2)([C@H](CC4)C(=O)CO)C1O)CCC5[C@@]3(CCC(O[C@@H]6O[C@@H]([C@@H](O)[C@@H](O)[C@H]6O)C(O)=O)C5)C)[H]	Tetrahydroaldosterone-3-glucuronoside	InChI=1S/C27H40O11/c1-26-7-6-12(36-24-21(32)19(30)20(31)22(38-24)23(33)34)8-11(26)2-3-13-14-4-5-15(16(29)10-28)27(14)9-17(18(13)26)37-25(27)35/h11-15,17-22,24-25,28,30-32,35H,2-10H2,1H3,(H,33,34)/t11?,12?,13?,14?,15-,17+,18?,19-,20+,21-,22+,24-,25?,26+,27?/m1/s1	Tetrahydroaldosterone 3 beta-glucosiduronic acid	(3alpha,5beta,11beta)-11,18-epoxy-18,21-dihydro-20-oxopregnan-3-yl-beta-D-Glucopyranosiduronic acid	(3alpha,5beta,11beta)-11,18-epoxy-18,21-dihydro-20-oxopregnan-3-yl-beta-delta-Glucopyranosiduronic acid	CGIURIOFMWUPSV-RUQPETGGSA-N	11beta,18-Epoxy-18,21-dihydroxy-20-oxo-5beta-pregnan-3alpha-yl beta-D-glucopyranosiduronic acid	(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-{[(2S,14S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-methyl-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadecan-11-yl]oxy}oxane-2-carboxylic acid	540.601	C27H40O11	11beta,18-Epoxy-18,21-dihydroxy-20-oxo-5beta-pregnan-3alpha-yl beta-delta-glucopyranosiduronic acid		chebi:26763		cas	20605-81-6;	;hmdb	HMDB10357;	;metacyc	Beta-D-Glucuronides;	;formula	C27H40O11;	;pmid	22624806
chebi:99147				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclopentylacetamide		InChI=1S/C20H28N2O6S/c1-29(25,26)22-13-6-7-17-15(8-13)16-9-14(27-18(11-23)20(16)28-17)10-19(24)21-12-4-2-3-5-12/h6-8,12,14,16,18,20,22-23H,2-5,9-11H2,1H3,(H,21,24)/t14-,16-,18-,20+/m1/s1	424.513	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NC4CCCC4	BEWGTMHICYCEOA-ODZKNYGOSA-N	C20H28N2O6S		chebi:35358		lincs	LSM-10526;	;formula	C20H28N2O6S
chebi:86454				1-docosyl-2-[(10Z,13Z,16Z)-docosatrienoyl]-sn-glycero-3-phosphocholine		PC(O-22:0/22:3(10Z,13Z,16Z))	882.32670	CCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC\\C=C/C\\C=C/C\\C=C/CCCCC	InChI=1S/C52H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,51H,6-14,16,18-20,22,24-26,28,30-50H2,1-5H3/b17-15-,23-21-,29-27-/t51-/m1/s1	(2R)-2-{[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy}-3-(docosyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	C52H100NO7P	CQBVYLALIKLMGX-TYGMOWAISA-N		chebi:67085	chebi:36702		formula	C52H100NO7P;	;lipid_maps_instance	LMGP01020251
chebi:28649		chebi:19647	chebi:1164		2-(hydroxymethyl)anthraquinone		C15H10O3	InChI=1S/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2	OCc1ccc2C(=O)c3ccccc3C(=O)c2c1	Anthraquinone-2-methanol	JYKHAJGLEVKEAA-UHFFFAOYSA-N	2-Hydroxymethylanthraquinone	2-(hydroxymethyl)-9,10-anthraquinone	2-(hydroxymethyl)anthracene-9,10-dione	238.23810		chebi:22580		cas	17241-59-7;	;beilstein	2120452;	;kegg	C10354;	;knapsack	C00002828;	;formula	C15H10O3
chebi:77894				ethylnitronate ylide		CPZLOQHKKRZRSD-UHFFFAOYSA-N	75.06660	C\\C=[N+](\\O)[O-]	C2H5NO2	ethylnitronate	ethylideneazinic acid	InChI=1S/C2H5NO2/c1-2-3(4)5/h2H,1H3,(H,4,5)				formula	C2H5NO2
chebi:129601				N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		601.799	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4	C32H47N3O6S	InChI=1S/C32H47N3O6S/c1-23-19-35(24(2)22-36)32(37)29-18-27(33-42(38,39)28-11-6-5-7-12-28)15-16-30(29)41-25(3)10-8-9-17-40-31(23)21-34(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,33,36H,8-10,13-14,17,19-22H2,1-4H3/t23-,24+,25+,31-/m0/s1	BVXYTNIWYSYKAL-UMDYSXRGSA-N		chebi:24995		lincs	LSM-41152;	;formula	C32H47N3O6S
chebi:97225				1-(2-methoxyphenyl)-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C	484.589	C26H36N4O5	InChI=1S/C26H36N4O5/c1-17-14-29(3)18(2)16-35-22-12-11-19(13-20(22)25(31)30(4)15-24(17)34-6)27-26(32)28-21-9-7-8-10-23(21)33-5/h7-13,17-18,24H,14-16H2,1-6H3,(H2,27,28,32)/t17-,18-,24+/m0/s1	MQWQDAVBIBJDRV-LLJLJFOGSA-N		chebi:24995		lincs	LSM-8604;	;formula	C26H36N4O5
chebi:67243				nicotianoside II		C44H68O22	(3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 6-O-(carboxyacetyl)-4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	InChI=1S/C44H68O22/c1-7-44(6,66-43-39(58)36(55)40(27(64-43)21-60-31(50)18-29(47)48)65-42-38(57)34(53)32(51)25(5)62-42)16-10-15-23(3)12-8-11-22(2)13-9-14-24(4)19-61-41-37(56)35(54)33(52)26(63-41)20-59-30(49)17-28(45)46/h7,11,14-15,25-27,32-43,51-58H,1,8-10,12-13,16-21H2,2-6H3,(H,45,46)(H,47,48)/b22-11+,23-15+,24-14-/t25-,26+,27+,32-,33+,34+,35-,36+,37+,38+,39+,40+,41+,42-,43-,44+/m0/s1	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2COC(=O)CC(O)=O)O[C@@](C)(CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)CO[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@H](O)[C@H]1O	ZKXDFLSRCGZCSL-AVKJSAJJSA-N	948.99750				pmid	20081114	20701244;	;formula	C44H68O22
chebi:114503				LSM-25964		InChI=1S/C26H25N3O4/c1-31-20-11-9-17(14-21(20)32-2)22-19-10-8-16-6-3-4-7-18(16)24(19)33-26-23(22)25(27)29(15-28-26)12-5-13-30/h3-4,6-11,14-15,22,27,30H,5,12-13H2,1-2H3	KBSZBAOBMABSQV-UHFFFAOYSA-N	443.495	C26H25N3O4	COC1=C(C=C(C=C1)C2C3=C(C4=CC=CC=C4C=C3)OC5=C2C(=N)N(C=N5)CCCO)OC				lincs	LSM-25964;	;formula	C26H25N3O4
chebi:43679				4-[3-(4-benzylpiperidin-1-yl)propanoyl]-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine		424.59986	[H]c1c([H])c([H])c(c([H])c1[H])C([H])([H])C1([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C(=O)N2C([H])([H])c3c([H])c(OC([H])([H])[H])c([H])c([H])c3SC([H])([H])C2([H])[H])C([H])([H])C1([H])[H]	InChI=1S/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3	4-[3-(4-benzylpiperidin-1-yl)propanoyl]-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine	C25H32N2O2S	4-[3-{1-(4-BENZYL)PIPERODINYL}PROPIONYL]-7-METHOXY-2,3,4,5-TERTRAHYDRO-1,4-BENZOTHIAZEPINE	KCWGETCFOVJEPI-UHFFFAOYSA-N				pdbechem	K21;	;formula	C25H32N2O2S
chebi:49084				N-acyl-D-glutamates(1-)		[O-]C(=O)CC[C@@H]([NH2+]C([*])=O)C([O-])=O	173.12350	C6H7NO5R	N-acyl-D-glutamate(1-)		chebi:59876		formula	C6H7NO5R
chebi:49255				N-(6-aminohexanoyl)-6-aminohexanoic acid		NCCCCCC(=O)NCCCCCC(O)=O	InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)	244.33064	C12H24N2O3	6-(6-aminohexanamido)hexanoic acid	IWENLYKHSZCPRD-UHFFFAOYSA-N		chebi:29347		beilstein	1789861;	;kegg	C01255;	;formula	C12H24N2O3
chebi:105024				6-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide		QBJHONOUTKNSLO-UHFFFAOYSA-N	InChI=1S/C13H15N3OS2/c1-7-3-4-9-10(6-18-11(9)5-7)12(17)14-13-16-15-8(2)19-13/h6-7H,3-5H2,1-2H3,(H,14,16,17)	C13H15N3OS2	293.410	CC1CCC2=C(C1)SC=C2C(=O)NC3=NN=C(S3)C				lincs	LSM-16387;	;formula	C13H15N3OS2
chebi:110705				1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		DZGZFXRKNSZUSK-ISTJGCCRSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4	C33H43N5O4	573.727	InChI=1S/C33H43N5O4/c1-22(2)35-33(40)36-27-14-15-30-28(17-27)32(39)37(5)20-31(41-6)23(3)18-38(24(4)21-42-30)19-25-10-12-26(13-11-25)29-9-7-8-16-34-29/h7-17,22-24,31H,18-21H2,1-6H3,(H2,35,36,40)/t23-,24-,31+/m0/s1		chebi:24995		lincs	LSM-22150;	;formula	C33H43N5O4
chebi:3763				clorgyline		M&B 9302	N-methyl-N-propargyl-3-(2,4-dichlorophenoxy)propylamine	M and B 9302	M & B 9302	CN(CCCOc1ccc(Cl)cc1Cl)CC#C	clorgiline	BTFHLQRNAMSNLC-UHFFFAOYSA-N	C13H15Cl2NO	clorgilina	InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3	clorgilinum	272.17000	N-(3-(2,4-dichlorophenoxy)propyl)-N-methyl-2-propynylamine	N-[3-(2,4-dichlorophenoxy)propyl]-N-methylprop-2-yn-1-amine		chebi:35618	chebi:23697	chebi:73477		wikipedia	Clorgiline;	;lincs	LSM-5808;	;kegg	D03248	C11685;	;pdbechem	MLG;	;formula	C13H15Cl2NO;	;cas	17780-72-2;	;drugbank	DB04017;	;pmid	22203607	21079379	5119769	23546802;	;metacyc	CPD-7656;	;reaxys	1976758
chebi:102432				LSM-13783		C30H35N3O5S2	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CS4)C5=CC=CC=C5N2C)[C@H](C)CO	581.749	OMNPDJXLWRDGEE-YPCDYVTLSA-N	InChI=1S/C30H35N3O5S2/c1-20-16-33(21(2)18-34)30(35)29-28(24-12-7-8-13-25(24)32(29)4)23-11-6-5-10-22(23)19-38-26(20)17-31(3)40(36,37)27-14-9-15-39-27/h5-15,20-21,26,34H,16-19H2,1-4H3/t20-,21-,26+/m1/s1		chebi:46867		lincs	LSM-13783;	;formula	C30H35N3O5S2
chebi:2314				8-Epideoxyloganic acid		C16H24O9	InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/t6-,7-,9-,10-,11-,12+,13-,15+,16+/m1/s1	C[C@@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(O)=O	8-Epideoxyloganic acid	360.357	DSXFHNSGLYXPNG-PKUPRILXSA-N				kegg	C11649;	;formula	C16H24O9
chebi:122855				2-[(1S,3S,4aR,9aS)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		VBPXJTQPFOPDPZ-HUOQQOJOSA-N	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4)CO)CC(=O)O	C21H22N2O6	398.410	InChI=1S/C21H22N2O6/c24-11-18-20-16(9-14(28-18)10-19(25)26)15-8-13(6-7-17(15)29-20)23-21(27)22-12-4-2-1-3-5-12/h1-8,14,16,18,20,24H,9-11H2,(H,25,26)(H2,22,23,27)/t14-,16+,18-,20-/m0/s1				lincs	LSM-34298;	;formula	C21H22N2O6
chebi:124944				(3aS,4R,9bR)-N-(2,5-difluorophenyl)-4-(hydroxymethyl)-5-methyl-8-[2-(3-pyridinyl)ethynyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		LEIVAVATBPHLGA-RFLWCCGPSA-N	InChI=1S/C27H24F2N4O2/c1-32-24-9-6-17(4-5-18-3-2-11-30-15-18)13-21(24)26-20(25(32)16-34)10-12-33(26)27(35)31-23-14-19(28)7-8-22(23)29/h2-3,6-9,11,13-15,20,25-26,34H,10,12,16H2,1H3,(H,31,35)/t20-,25+,26-/m1/s1	474.503	C27H24F2N4O2	CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C#CC4=CN=CC=C4)C(=O)NC5=C(C=CC(=C5)F)F)CO				lincs	LSM-36403;	;formula	C27H24F2N4O2
chebi:113121				2-(3-acetyl-1-indolyl)-N-(2,4-dimethylphenyl)acetamide		CC1=CC(=C(C=C1)NC(=O)CN2C=C(C3=CC=CC=C32)C(=O)C)C	320.386	C20H20N2O2	AHJRAELVJNWEIP-UHFFFAOYSA-N	InChI=1S/C20H20N2O2/c1-13-8-9-18(14(2)10-13)21-20(24)12-22-11-17(15(3)23)16-6-4-5-7-19(16)22/h4-11H,12H2,1-3H3,(H,21,24)				lincs	LSM-24531;	;formula	C20H20N2O2
chebi:103390				N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	610.785	IEZOTXDZAGKSTL-PXFJVXAFSA-N	InChI=1S/C34H50N4O6/c1-23(2)35-34(42)36-28-15-16-30-29(19-28)33(41)38(25(4)22-39)20-24(3)31(43-17-11-10-12-26(5)44-30)21-37(6)32(40)18-27-13-8-7-9-14-27/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H2,35,36,42)/t24-,25+,26+,31-/m0/s1	C34H50N4O6		chebi:24995		lincs	LSM-14734;	;formula	C34H50N4O6
chebi:61301				germacra-1(10),4,11(13)-trien-12-oate		InChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/p-1/b11-5+,12-8+/t14-/m1/s1	2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoate	IBJVPIJUFFVDBS-JBMXZMKISA-M	germacrene acid anion	C\\C1=C/CC\\C(C)=C\\C[C@@H](CC1)C(=C)C([O-])=O	233.32600	C15H21O2	germacra-1(10),4,11(13)-trien-12-oate		chebi:35757		metacyc	CPD-9413;	;formula	C15H21O2
chebi:126183				cyclopentyl-[(2R,3R)-1-(cyclopropylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone		ZOVGZWZPHZVLOP-VQTJNVASSA-N	C22H30N2O2	InChI=1S/C22H30N2O2/c25-13-19-20(17-6-2-1-3-7-17)22(24(19)12-16-10-11-16)14-23(15-22)21(26)18-8-4-5-9-18/h1-3,6-7,16,18-20,25H,4-5,8-15H2/t19-,20+/m0/s1	354.487	C1CCC(C1)C(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4CC4)CO)C5=CC=CC=C5				lincs	LSM-37750;	;formula	C22H30N2O2
chebi:63228				alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp		CRTJRHPGCOAOQC-NQRHUIQXSA-N	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O	GalNAcalpha1->3Galbeta1->4Glc	alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc	C20H35NO16	alphaGalNAc(1->3)betaGal(1->4)Glc	N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose	InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)37-17-11(27)7(3-23)35-20(15(17)31)36-16-8(4-24)33-18(32)14(30)13(16)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15-,16-,17+,18?,19-,20+/m1/s1	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	545.48900	(Gal)1 (GalNAc)1 (Glc)1				kegg	G01077;	;pmid	15864747;	;formula	C20H35NO16;	;reaxys	15561577
chebi:108896				N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C22H35N3O5S	InChI=1S/C22H35N3O5S/c1-15-11-25(16(2)14-26)22(27)10-18-9-19(23-31(4,28)29)7-8-20(18)30-21(15)13-24(3)12-17-5-6-17/h7-9,15-17,21,23,26H,5-6,10-14H2,1-4H3/t15-,16+,21+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3CC3)[C@@H](C)CO	LKTOUOMEFKMKTF-XFQAVAEZSA-N	453.597		chebi:35358		lincs	LSM-20295;	;formula	C22H35N3O5S
chebi:108635				4-fluoro-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide		C22H28FN3O5S	465.540	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H]1CNC)[C@H](C)CO	InChI=1S/C22H28FN3O5S/c1-14-12-26(15(2)13-27)22(28)18-5-4-6-19(21(18)31-20(14)11-24-3)25-32(29,30)17-9-7-16(23)8-10-17/h4-10,14-15,20,24-25,27H,11-13H2,1-3H3/t14-,15+,20+/m0/s1	RAWZADNKXQBMBA-BXTJHSDWSA-N		chebi:35358		lincs	LSM-20034;	;formula	C22H28FN3O5S
chebi:50716				2-methylthioethanaldoxime		(methylsulfanyl)acetaldehyde oxime	(methylsulfanyl)ethanal oxime	2-(methylthio)acetaldehyde oxime	[H]C(CSC)=NO	C3H7NOS	InChI=1S/C3H7NOS/c1-6-3-2-4-5/h2,5H,3H2,1H3	105.15982	(methylthio)acetaldehyde oxime	AGVHWUQIIQHFCW-UHFFFAOYSA-N		chebi:82744		cas	10533-67-2;	;beilstein	2233282;	;formula	C3H7NOS
chebi:60001				pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside betaine		pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	3-{[6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]oxy}-5-(beta-D-glucopyranosyloxy)-2-(4-hydroxyphenyl)chromenium-7-olate	InChI=1S/C33H40O19/c1-11-21(37)24(40)27(43)31(47-11)46-10-20-23(39)26(42)29(45)33(52-20)50-18-8-15-16(48-30(18)12-2-4-13(35)5-3-12)6-14(36)7-17(15)49-32-28(44)25(41)22(38)19(9-34)51-32/h2-8,11,19-29,31-34,37-45H,9-10H2,1H3,(H-,35,36)/t11-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1	3-{[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-5-(beta-D-glucopyranosyloxy)-2-(4-hydroxyphenyl)chromenium-7-olate	YTMOEUVNNYCFEO-WYHZMSGGSA-N	740.65930	C33H40O19				formula	C33H40O19
chebi:130482				N'-(2-aminophenyl)-N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		FIGGLCUVZRSRTI-VEFCPFGPSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	C43H53N5O6	InChI=1S/C43H53N5O6/c1-30-26-48(31(2)29-49)43(52)25-33-24-34(45-41(50)16-8-5-9-17-42(51)46-38-15-11-10-14-37(38)44)20-23-39(33)54-40(30)28-47(3)27-32-18-21-36(22-19-32)53-35-12-6-4-7-13-35/h4,6-7,10-15,18-24,30-31,40,49H,5,8-9,16-17,25-29,44H2,1-3H3,(H,45,50)(H,46,51)/t30-,31-,40+/m1/s1	735.912		chebi:35618		lincs	LSM-42031;	;formula	C43H53N5O6
chebi:45068				6-\{4-[hydroxy-(4-nitrophenoxy)phosphoryl]butyrylamino\}hexanoic acid		C16H23N2O8P	WYHHVZLGTMCKOR-UHFFFAOYSA-N	OC(=O)CCCCCNC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O	402.33620	InChI=1S/C16H23N2O8P/c19-15(17-11-3-1-2-6-16(20)21)5-4-12-27(24,25)26-14-9-7-13(8-10-14)18(22)23/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)(H,24,25)	6-({4-[hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}amino)hexanoic acid		chebi:25384		pdb	1YEJ;	;pdbechem	PNF;	;pmid	9826512;	;formula	C16H23N2O8P;	;drugbank	DB08412
chebi:123215				3-phenylpropanoic acid [3-(4-cyanophenyl)-7-methyl-6,8-dioxo-2-[2-(2-pyridinyl)ethyl]-7-isoquinolinyl] ester		WZURRFVQEXUPMJ-UHFFFAOYSA-N	InChI=1S/C33H27N3O4/c1-33(40-31(38)15-12-23-7-3-2-4-8-23)30(37)20-26-19-29(25-13-10-24(21-34)11-14-25)36(22-28(26)32(33)39)18-16-27-9-5-6-17-35-27/h2-11,13-14,17,19-20,22H,12,15-16,18H2,1H3	CC1(C(=O)C=C2C=C(N(C=C2C1=O)CCC3=CC=CC=N3)C4=CC=C(C=C4)C#N)OC(=O)CCC5=CC=CC=C5	529.586	C33H27N3O4				lincs	LSM-34657;	;formula	C33H27N3O4
chebi:103414				1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		577.757	HPPNONYMLIWSNI-RNLGNXJRSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	C30H51N5O6	InChI=1S/C30H51N5O6/c1-19(2)31-29(38)33-24-12-13-26-25(15-24)28(37)35(22(6)18-36)16-21(5)27(17-34(8)30(39)32-20(3)4)40-14-10-9-11-23(7)41-26/h12-13,15,19-23,27,36H,9-11,14,16-18H2,1-8H3,(H,32,39)(H2,31,33,38)/t21-,22-,23-,27+/m0/s1		chebi:24995		lincs	LSM-14758;	;formula	C30H51N5O6
chebi:129174				[(3aR,4S,9bR)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone		420.545	CYCCLRLTJGJAOG-QFZRFWILSA-N	COC1=CC=CC=C1C2=CC3=C(C=C2)N[C@@H]([C@@H]4[C@H]3N(CC4)C(=O)C5CCCCC5)CO	C26H32N2O3	InChI=1S/C26H32N2O3/c1-31-24-10-6-5-9-19(24)18-11-12-22-21(15-18)25-20(23(16-29)27-22)13-14-28(25)26(30)17-7-3-2-4-8-17/h5-6,9-12,15,17,20,23,25,27,29H,2-4,7-8,13-14,16H2,1H3/t20-,23-,25-/m1/s1				lincs	LSM-40725;	;formula	C26H32N2O3
chebi:37503				isoanthraflavin		240.21092	2,7-dihydroxyanthraquinone	2,7-dihydroxy-9,10-anthracenedione	RZTIWMXQXBQJNE-UHFFFAOYSA-N	2,7-dihydroxyanthracene-9,10-dione	C14H8O4	Oc1ccc2C(=O)c3ccc(O)cc3C(=O)c2c1	InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)12-6-8(16)2-4-10(12)13(9)17/h1-6,15-16H	2,7-dihydroxy-9,10-anthraquinone		chebi:37484		cas	572-93-0;	;beilstein	2506461;	;formula	C14H8O4
chebi:68010				lehualide J		C19H32O5S	COc1c(C)c(CCCCCCCCCCS(C)=O)oc(=O)c1OC	InChI=1S/C19H32O5S/c1-15-16(24-19(20)18(23-3)17(15)22-2)13-11-9-7-5-6-8-10-12-14-25(4)21/h5-14H2,1-4H3	372.51900	3,4-dimethoxy-5-methyl-6-[10-(methylsulfinyl)decyl]-2H-pyran-2-one	CNSMFTLWDBUIIS-UHFFFAOYSA-N		chebi:75885	chebi:25698		pmid	21351759;	;formula	C19H32O5S;	;reaxys	21452353
chebi:96843				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcyclohexanecarboxamide		C23H39N5O4	AHKBAATWJXKTGZ-OPYAIIAOSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3CCCCC3)N=N2)[C@H](C)CO	449.588	InChI=1S/C23H39N5O4/c1-17-12-28(18(2)15-29)22(30)10-7-11-27-13-20(24-25-27)16-32-21(17)14-26(3)23(31)19-8-5-4-6-9-19/h13,17-19,21,29H,4-12,14-16H2,1-3H3/t17-,18-,21+/m1/s1		chebi:24995		lincs	LSM-8222;	;formula	C23H39N5O4
chebi:74083				(9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA(4-)		InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4,7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1	(9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA	BNAMTMVBOVNNSH-AFQBPCMKSA-J	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-coenzyme A(4-)	1104.04400	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] diphosphate}	C45H68N7O17P3S		chebi:77330		formula	C45H68N7O17P3S
chebi:133130				sintofen		sintofene	cintofen	1-(p-chlorophenyl)-1,4-dihydro-5-(2-methoxyethoxy)-4-oxocinnoline-3-carboxylic acid	1-(p-chlorophenyl)-5-(2-methoxyethoxy)-4-oxo-1,4-dihydrocinnoline-3-carboxylic acid	1-(4-chlorophenyl)-1,4-dihydro-5-(2-methoxyethoxy)-4-oxocinnoline-3-carboxylic acid	374.776	1-(4-chlorophenyl)-5-(2-methoxyethoxy)-4-oxo-1,4-dihydrocinnoline-3-carboxylic acid	1-(p-chlorophenyl)-1,4-dihydro-5-(2-methoxyethoxy)-4-oxo-3-cinnolinecarboxylic acid	QLMNCUHSDAGQGT-UHFFFAOYSA-N	CROISOR	1-(4-chlorophenyl)-1,4-dihydro-5-(2-methoxyethoxy)-4-oxo-3-cinnolinecarboxylic acid	C=12N(N=C(C(C1C(=CC=C2)OCCOC)=O)C(=O)O)C3=CC=C(C=C3)Cl	InChI=1S/C18H15ClN2O5/c1-25-9-10-26-14-4-2-3-13-15(14)17(22)16(18(23)24)20-21(13)12-7-5-11(19)6-8-12/h2-8H,9-10H2,1H3,(H,23,24)	C18H15ClN2O5	Croisor 100		chebi:35618	chebi:25384		cas	130561-48-7;	;pesticides	sintofen;	;reaxys	14836299;	;formula	C18H15ClN2O5;	;patent	US5183891
chebi:99438				LSM-10817		C1=CC=C(C=C1)C=CC2=CC=C(C=C2)[C@H]3[C@H](N[C@@H]3C#N)CO	290.360	XJSDSDQJCAYADY-GUDVDZBRSA-N	C19H18N2O	InChI=1S/C19H18N2O/c20-12-17-19(18(13-22)21-17)16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-11,17-19,21-22H,13H2/t17-,18-,19-/m1/s1				lincs	LSM-10817;	;formula	C19H18N2O
chebi:95506				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylmethanesulfonamide		C17H31N5O5S	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C)N=N2)[C@H](C)CO	PUHFBKBPROGAIN-LZWOXQAQSA-N	417.525	InChI=1S/C17H31N5O5S/c1-13-8-22(14(2)11-23)17(24)6-5-7-21-9-15(18-19-21)12-27-16(13)10-20(3)28(4,25)26/h9,13-14,16,23H,5-8,10-12H2,1-4H3/t13-,14+,16-/m0/s1		chebi:24995		lincs	LSM-6885;	;formula	C17H31N5O5S
chebi:25254				methyl mannoside		C7H14O6				formula	C7H14O6
chebi:100569				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		VPVAZUBGKWFEKV-GSHUGGBRSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3	InChI=1S/C23H33N5O5S/c1-16-11-28(12-18-9-24-15-25-10-18)17(2)14-33-21-7-6-19(26-34(5,30)31)8-20(21)23(29)27(3)13-22(16)32-4/h6-10,15-17,22,26H,11-14H2,1-5H3/t16-,17+,22+/m0/s1	491.606	C23H33N5O5S		chebi:24995		lincs	LSM-11943;	;formula	C23H33N5O5S
chebi:79715				9beta,11beta-Epoxyandrost-4-ene-3,17-dione		C[C@]12C[C@@H]3O[C@]33[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O	RDZRMCWJXAYYAO-SMVSCOHQSA-N	300.39210	C19H24O3	InChI=1S/C19H24O3/c1-17-10-16-19(22-16)14(13(17)5-6-15(17)21)4-3-11-9-12(20)7-8-18(11,19)2/h9,13-14,16H,3-8,10H2,1-2H3/t13-,14-,16-,17-,18-,19+/m0/s1				kegg	C15200;	;formula	C19H24O3
chebi:114627				3-ethyl-5-(1H-indol-3-ylmethylidene)thiazolidine-2,4-dione		272.324	WHLQDPQWTKIGLW-UHFFFAOYSA-N	InChI=1S/C14H12N2O2S/c1-2-16-13(17)12(19-14(16)18)7-9-8-15-11-6-4-3-5-10(9)11/h3-8,15H,2H2,1H3	CCN1C(=O)C(=CC2=CNC3=CC=CC=C32)SC1=O	C14H12N2O2S				lincs	LSM-26089;	;formula	C14H12N2O2S
chebi:32129				diamminesilver(1+) fluoride		FJKGRAZQBBWYLG-UHFFFAOYSA-M	diamminefluorosilver	AgFH6N2	[F-].[H][N]([H])([H])[Ag+][N]([H])([H])[H]	diammine silver fluoride	160.92772	InChI=1S/Ag.FH.2H3N/h;1H;2*1H3/q+1;;;/p-1	diamminesilver(1+) fluoride	Silver diammine fluoride	Ag.F.2H3N	diamminesilver(I) fluoride	[Ag(NH3)2]F				cas	34445-07-3;	;kegg	D01502;	;formula	AgFH6N2	Ag.F.2H3N
chebi:49380				4-\{[5-(methoxycarbamoyl)-2-methylphenyl]amino\}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide		[H]N(OC([H])([H])[H])C(=O)c1c([H])c([H])c(c(N([H])c2nc([H])nn3c([H])c(C(=O)N([H])[C@]([H])(c4c([H])c([H])c([H])c([H])c4[H])C([H])([H])[H])c(c23)C([H])([H])[H])c1[H])C([H])([H])[H]	InChI=1S/C25H26N6O3/c1-15-10-11-19(24(32)30-34-4)12-21(15)29-23-22-16(2)20(13-31(22)27-14-26-23)25(33)28-17(3)18-8-6-5-7-9-18/h5-14,17H,1-4H3,(H,28,33)(H,30,32)(H,26,27,29)/t17-/m0/s1	458.51258	C25H26N6O3	4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide	STNJCYKOXYBBIA-KRWDZBQOSA-N				pdbechem	287;	;formula	C25H26N6O3
chebi:81594				Palustradienol		PMRGRURZTGRVDP-SLFFLAALSA-N	288.46750	InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,14,18,21H,5-11,13H2,1-4H3/t18-,19-,20+/m0/s1	CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@@](C)(CO)[C@@H]1CC2	C20H32O				kegg	C18219;	;formula	C20H32O
chebi:124430				N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		TZWYYOCTWDTYLD-PMAPCBKXSA-N	InChI=1S/C27H39F3N4O5/c1-17-14-34(18(2)16-35)25(37)21-13-20(31-24(36)11-12-27(28,29)30)9-10-22(21)39-23(17)15-33(3)26(38)32-19-7-5-4-6-8-19/h9-10,13,17-19,23,35H,4-8,11-12,14-16H2,1-3H3,(H,31,36)(H,32,38)/t17-,18-,23-/m1/s1	556.619	C27H39F3N4O5	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO				lincs	LSM-35872;	;formula	C27H39F3N4O5
chebi:75222				alpha-D-galactosyl-N-[(4Z)-9-(2-decylcyclopropyl)non-4-enoyl]phytosphingosine		InChI=1S/C46H87NO9/c1-3-5-7-9-11-13-14-15-16-18-23-27-31-39(49)42(51)38(35-55-46-45(54)44(53)43(52)40(34-48)56-46)47-41(50)32-28-24-20-19-22-26-30-37-33-36(37)29-25-21-17-12-10-8-6-4-2/h20,24,36-40,42-46,48-49,51-54H,3-19,21-23,25-35H2,1-2H3,(H,47,50)/b24-20-/t36?,37?,38-,39+,40+,42-,43-,44-,45+,46-/m0/s1	C46H87NO9	798.18430	MUTIAULHGSSWRA-FIVBKBASSA-N	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CC\\C=C/CCCCC1CC1CCCCCCCCCC	EF77		chebi:75225		pmid	22195564;	;formula	C46H87NO9
chebi:31328				butyl acetate		C6H12O2	acetic acid n-butyl ester	butyl ethanoate	butyl acetate	CH3COO(CH2)3CH3	InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3	DKPFZGUDAPQIHT-UHFFFAOYSA-N	1-butyl acetate	acetate de butyle	n-butyl acetate	acetic acid, butyl ester	Butylazetat	Essigsaeurebutylester	n-butyl ethanoate	116.15828	butyl ester of acetic acid	CCCCOC(C)=O	1-acetoxybutane	Butylacetat	Butyl acetate	Essigsaeure-n-butylester		chebi:47622		beilstein	1741921;	;pdbechem	8JZ;	;kegg	C12304;	;formula	C6H12O2;	;gmelin	240398;	;cas	123-86-4
chebi:39813				1-iodo-2-methylbenzene		o-tolyl iodide	o-iodotoluene	RINOYHWVBUKAQE-UHFFFAOYSA-N	2-iodotoluene	1-iodo-2-methylbenzene	2-methylphenyl iodide	C7H7I	2-methyliodobenzene	218.03500	Cc1ccccc1I	ortho-iodotoluene	InChI=1S/C7H7I/c1-6-4-2-3-5-7(6)8/h2-5H,1H3				cas	615-37-2;	;pdbechem	2IB;	;reaxys	1634294;	;formula	C7H7I;	;pmid	23316098
chebi:116960				2-(6-amino-5-cyano-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)benzoic acid		MBCDSNRTILSULC-UHFFFAOYSA-N	364.380	InChI=1S/C18H12N4O3S/c19-8-11-13(9-4-1-2-5-10(9)18(23)24)14-15(12-6-3-7-26-12)21-22-17(14)25-16(11)20/h1-7,13H,20H2,(H,21,22)(H,23,24)	C18H12N4O3S	C1=CC=C(C(=C1)C2C(=C(OC3=NNC(=C23)C4=CC=CS4)N)C#N)C(=O)O		chebi:22723		lincs	LSM-28409;	;formula	C18H12N4O3S
chebi:110546				1-(2-fluorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C25H33FN4O4/c1-16-13-29(3)17(2)15-34-22-12-18(27-25(32)28-21-9-7-6-8-20(21)26)10-11-19(22)24(31)30(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17+,23-/m0/s1	472.553	ZXTSYIHAQFFGAZ-MFEFFIJZSA-N	C25H33FN4O4	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-21993;	;formula	C25H33FN4O4
chebi:57284				5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate		DANYIYRPLHHOCZ-UHFFFAOYSA-M	C16H11O5	InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3/p-1	5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate	COc1ccc(cc1)-c1cc(=O)c2c(O)cc([O-])cc2o1	283.25550	acacetin				metacyc	CPD-1095;	;formula	C16H11O5
chebi:125905				4-[[[(2R,3S)-8-[[4-(dimethylamino)-1-oxobutyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@H](C)CO	NGHZCWRCBPRMGW-ISCCLHIJSA-N	InChI=1S/C30H42N4O6/c1-20-16-34(21(2)19-35)29(37)25-15-24(31-28(36)7-6-14-32(3)4)12-13-26(25)40-27(20)18-33(5)17-22-8-10-23(11-9-22)30(38)39/h8-13,15,20-21,27,35H,6-7,14,16-19H2,1-5H3,(H,31,36)(H,38,39)/t20-,21+,27-/m0/s1	554.679	C30H42N4O6		chebi:22723		lincs	LSM-37472;	;formula	C30H42N4O6
chebi:95180				(2R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol		InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6+,7?,10-/m1/s1	267.242	C1=NC2=C(C(=N1)N)N=CN2[C@H]3C([C@H]([C@H](O3)CO)O)O	C10H13N5O4	OIRDTQYFTABQOQ-PKJMTWSGSA-N		chebi:26394		lincs	LSM-6461;	;formula	C10H13N5O4
chebi:113304				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide		BGKHIKCFNCIYGU-SVFBPWRDSA-N	InChI=1S/C23H35N5O5S/c1-17-8-5-6-9-22(17)34(31,32)26(4)14-21-18(2)12-28(19(3)15-29)23(30)10-7-11-27-13-20(16-33-21)24-25-27/h5-6,8-9,13,18-19,21,29H,7,10-12,14-16H2,1-4H3/t18-,19+,21-/m1/s1	C23H35N5O5S	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)N=N2)[C@@H](C)CO	493.621		chebi:24995		lincs	LSM-24715;	;formula	C23H35N5O5S
chebi:89226				PG(16:0/20:3(8Z,11Z,14Z))		GPG(16:0/20:3w6)	GPG(16:0/20:3n6)	1-Palmitoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(36:3)	773.030	PG(16:0/20:3n6)	InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,39-40,43-44H,3-10,12,14-16,19,21,23-38H2,1-2H3,(H,47,48)/b13-11-,18-17-,22-20-/t39-,40+/m0/s1	YQISKVDQGRCZBE-WQQWEMLQSA-N	1-Hexadecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-glycerol)	GPG(36:3)	PG(16:0/20:3w6)	PG(36:3)	[(2S)-2,3-dihydroxypropoxy][(2R)-3-(hexadecanoyloxy)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]phosphinic acid	C42H77O10P	GPG(16:0/20:3)	PG(16:0/20:3)	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	1-Palmitoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(16:0/20:3n6)	Phosphatidylglycerol(16:0/20:3w6)	Phosphatidylglycerol(16:0/20:3)		chebi:17517		hmdb	HMDB10579;	;pmid	20671299;	;formula	C42H77O10P
chebi:89358				PC(18:4(6Z,9Z,12Z,15Z)/P-18:1(11Z))		PC(18:4n3/18:1n7)	C(C(COC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)O/C=C\\CCCCCCCC/C=C\\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(36:5)	Phosphatidylcholine(18:4/18:1)	Phosphatidylcholine(18:4n3/18:1n7)	PC(18:4/18:1)	PC(36:5)	Phosphatidylcholine(18:4w3/18:1w7)	GPCho(36:5)	Lecithin	GPCho(18:4/18:1)	PC aa C36:5	C44H78NO7P	JCIBOIAZHLGPOT-BEDVMKBTSA-N	InChI=1S/C44H78NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15-18,21,23,27,29,36,39,43H,6-8,10,12-14,19-20,22,24-26,28,30-35,37-38,40-42H2,1-5H3/b11-9-,17-15-,18-16-,23-21-,29-27-,39-36-	1-Stearidonoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphocholine	GPCho(18:4w3/18:1w7)	764.068	PC(18:4w3/18:1w7)	GPCho(18:4n3/18:1n7)	trimethyl[2-({2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato}oxy)ethyl]azanium		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08260;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H78NO7P
chebi:65435				arisugacin A		C28H32O8	InChI=1S/C28H32O8/c1-24(2)10-9-22(29)26(4)27(24,31)12-11-25(3)28(26,32)15-17-20(36-25)14-19(35-23(17)30)16-7-8-18(33-5)21(13-16)34-6/h7-10,13-14,31-32H,11-12,15H2,1-6H3/t25-,26+,27-,28-/m1/s1	(4aR,6aR,12aS,12bS)-9-(3,4-dimethoxyphenyl)-4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione	496.54890	COc1ccc(cc1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1	MIHBCQWIBJDVPX-JUDWXZBOSA-N		chebi:18946	chebi:35618	chebi:51689	chebi:26878		pmid	7649881;	;formula	C28H32O8;	;reaxys	7450892
chebi:119617				N-[[(4R,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		LUSCQGWIOGZNHP-MVOZIGHISA-N	604.781	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)[C@H](C)CO	C30H40N2O7S2	InChI=1S/C30H40N2O7S2/c1-22-19-32(23(2)21-33)41(36,37)30-17-16-25(13-9-12-24-10-5-6-11-24)18-27(30)39-28(22)20-31(3)40(34,35)29-15-8-7-14-26(29)38-4/h7-8,14-18,22-24,28,33H,5-6,10-12,19-21H2,1-4H3/t22-,23-,28-/m1/s1		chebi:35358		lincs	LSM-31063;	;formula	C30H40N2O7S2
chebi:90819				15(R)-HEPE(1-)		InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m1/s1	C20H29O3	(15R)-hydroxy-(5Z,8Z,11Z,13E,17Z)-icosapentaenoate	(15R)-hydroxyeicosapentaenoate	(5Z,8Z,11Z,13E,15R,17Z)-15-hydroxyicosa-5,8,11,13,17-pentaenoate	WLKCSMCLEKGITB-MXTKCVSJSA-M	(5Z,8Z,11Z,13E,15R,17Z)-15-hydroxyicosapentaenoate	(15R)-hydroxy-(5Z,8Z,11Z,13E,17Z)-eicosapentaenoate	C(\\CC)=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O	317.443		chebi:57560	chebi:131874		pmid	11034610;	;formula	C20H29O3;	;metacyc	CPD66-52
chebi:117292				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	XHFXJTPXFPIUNX-IXQFDHPPSA-N	InChI=1S/C28H29ClN2O7S/c1-36-20-3-2-4-22(12-20)39(34,35)31-19-9-10-25-23(11-19)24-13-21(37-26(16-32)28(24)38-25)14-27(33)30-15-17-5-7-18(29)8-6-17/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24-,26-,28+/m0/s1	573.059	C28H29ClN2O7S		chebi:35358		lincs	LSM-28741;	;formula	C28H29ClN2O7S
chebi:71725				phosphatidylethanolamine 34:6 zwitterion		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	C39H66NO8P	phosphatidylethanolamine(34:6)	PE(34:6)	PE 34:6		chebi:64612		formula	C39H66NO8P
chebi:104399				1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		LWXKGGIJWSHZGV-LLGFUMIMSA-N	InChI=1S/C24H37F3N4O4/c1-15(2)28-23(33)29-18-7-8-20-19(11-18)22(32)30(5)13-21(34-6)16(3)12-31(17(4)14-35-20)10-9-24(25,26)27/h7-8,11,15-17,21H,9-10,12-14H2,1-6H3,(H2,28,29,33)/t16-,17+,21-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	502.571	C24H37F3N4O4		chebi:24995		lincs	LSM-15763;	;formula	C24H37F3N4O4
chebi:127330				(2R)-2-[(4R,5R)-8-(1-cyclopentenyl)-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C26H35N3O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	PLEKMPAXHSMPRR-FHAGJXEFSA-N	485.641	InChI=1S/C26H35N3O4S/c1-19-15-29(20(2)18-30)34(31,32)26-9-8-23(22-6-4-5-7-22)14-24(26)33-25(19)17-28(3)16-21-10-12-27-13-11-21/h6,8-14,19-20,25,30H,4-5,7,15-18H2,1-3H3/t19-,20-,25+/m1/s1		chebi:35618		lincs	LSM-38889;	;formula	C26H35N3O4S
chebi:29253				dithionous acid		hypodisulfurous acid	[(HO)(O)SS(O)(OH)]	1,4-dihydrido-2,3-dioxido-1,4-dioxy-2,3-disulfy-[4]catena	bis(hydroxidooxidosulfur)(S--S)	H2O4S2	OS(=O)S(O)=O	130.14548	InChI=1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)	H2S2O4	dithionige Saeure	GRWZHXKQBITJKP-UHFFFAOYSA-N	dithionous acid				gmelin	217639;	;formula	H2O4S2
chebi:21264				L-cysteine glutathione disulfide		S-Glutathionyl-L-cysteine	N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(O)=O	426.46600	InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/t6-,7-,8-/m0/s1	C13H22N4O8S2	BNRXZEPOHPEEAS-FXQIFTODSA-N		chebi:35489	chebi:35735		kegg	C05526;	;hmdb	HMDB00656;	;reaxys	2491977;	;formula	C13H22N4O8S2;	;pmid	6869067	6130452
chebi:97535				N-[2-[(2S,5R,6R)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-piperidin-1-ylpropanamide		C1CCN(CC1)CCC(=O)NCC[C@@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC(=CC=C3)Cl	InChI=1S/C22H34ClN3O5S/c23-17-5-4-6-19(15-17)32(29,30)25-20-8-7-18(31-21(20)16-27)9-11-24-22(28)10-14-26-12-2-1-3-13-26/h4-6,15,18,20-21,25,27H,1-3,7-14,16H2,(H,24,28)/t18-,20+,21-/m0/s1	QYROUQDLUMQXKE-TYPHKJRUSA-N	C22H34ClN3O5S	488.042				lincs	LSM-8914;	;formula	C22H34ClN3O5S
chebi:615				1-carbapenem-3-carboxylic acid		(5R)-Carbapenem-3-carboxylic acid	(5R)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid	(5R)-Carbapenem-3-carboxylate	2,3-didehydro-1-carbapenam-3-carboxylic acid	carbapenem-3-carboxylic acid	1-Carbapen-2-em-3-carboxylic acid	153.13542	[H][C@]12CC=C(N1C(=O)C2)C(O)=O	BSIMZHVOQZIAOY-SCSAIBSYSA-N	InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/t4-/m1/s1	C7H7NO3	SQ 27860		chebi:79020	chebi:46634		cas	82768-37-4;	;kegg	C06669;	;formula	C7H7NO3;	;beilstein	8832318;	;metacyc	CPD-9377;	;reaxys	8832318
chebi:9876				Undulatone		InChI=1S/C27H34O11/c1-7-10(2)22(32)37-17-15-11(3)8-14(29)20(31)25(15,6)24-26-9-35-27(24,34)19(30)12(4)16(26)18(36-13(5)28)23(33)38-21(17)26/h7-8,12,15-21,24,30-31,34H,9H2,1-6H3/b10-7+/t12-,15-,16-,17-,18-,19-,20-,21-,24-,25-,26-,27+/m1/s1	VKCVPDRXEYKUOZ-ZZWVBLAUSA-N	C27H34O11	C\\C=C(/C)C(=O)O[C@H]1[C@H]2OC(=O)[C@H](OC(C)=O)[C@H]3[C@@H](C)[C@@H](O)[C@]4(O)OC[C@]23[C@H]4[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@H]12	Undulatone	534.553				cas	70993-77-0;	;kegg	C08787;	;knapsack	C00003735;	;formula	C27H34O11
chebi:84916				22-methyltricosan-1-ol		354.65320	C24H50O	CC(C)CCCCCCCCCCCCCCCCCCCCCO	WAXKSBQHHRJJLC-UHFFFAOYSA-N	22-methyltricosan-1-ol	InChI=1S/C24H50O/c1-24(2)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25/h24-25H,3-23H2,1-2H3		chebi:77396		reaxys	1776931;	;formula	C24H50O
chebi:62137				2-O-octanoyl-2'-O-sulfo-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha,alpha-trehalose		CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)\\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCC	953.26800	UMSJDVXFKVPQCB-YIJCZVJLSA-N	2-O-octanoyl-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside	InChI=1S/C48H88O16S/c1-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-33(3)28-34(4)29-35(5)30-36(6)46(55)62-43-41(53)38(32-50)60-48(45(43)61-39(51)27-25-22-12-10-8-2)63-47-44(64-65(56,57)58)42(54)40(52)37(31-49)59-47/h30,33-35,37-38,40-45,47-50,52-54H,7-29,31-32H2,1-6H3,(H,56,57,58)/b36-30+/t33-,34-,35-,37+,38+,40+,41+,42-,43-,44+,45+,47+,48+/m0/s1	C48H88O16S		chebi:87657	chebi:26829		pmid	19454700;	;formula	C48H88O16S
chebi:49225				cis-gamma-himachalene		rel-(4aR,9aS)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene	C15H24		chebi:49224		formula	C15H24
chebi:121404				1-butyl-3-[[oxo-(5-propan-2-yl-3-thiophenyl)methyl]amino]thiourea		CCCCNC(=S)NNC(=O)C1=CSC(=C1)C(C)C	299.458	NSAJSIBOZIQZFR-UHFFFAOYSA-N	InChI=1S/C13H21N3OS2/c1-4-5-6-14-13(18)16-15-12(17)10-7-11(9(2)3)19-8-10/h7-9H,4-6H2,1-3H3,(H,15,17)(H2,14,16,18)	C13H21N3OS2				lincs	LSM-32847;	;formula	C13H21N3OS2
chebi:87276				ethyl 3-methylbutyl butanedioate		GCXHTVAWZRIFAV-UHFFFAOYSA-N	C11H20O4	InChI=1S/C11H20O4/c1-4-14-10(12)5-6-11(13)15-8-7-9(2)3/h9H,4-8H2,1-3H3	216.27410	CCOC(=O)CCC(=O)OCCC(C)C	ethyl 3-methylbutyl succinate	ethyl 3-methylbutyl butanedioate				formula	C11H20O4
chebi:89515				PC(14:0/22:2(13Z,16Z))		PC aa C36:2	PC(14:0/22:2)	GPCho(14:0/22:2w6)	GPCho(14:0/22:2n6)	Lecithin	PC(14:0/22:2n6)	Phosphatidylcholine(14:0/22:2w6)	InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h14,16,19-20,42H,6-13,15,17-18,21-41H2,1-5H3/b16-14-,20-19-/t42-/m1/s1	Phosphatidylcholine(14:0/22:2)	PC(36:2)	PC(14:0/22:2w6)	1-Myristoyl-2-docosadienoyl-sn-glycero-3-phosphocholine	786.115	BRAPXNOAYHMWEX-JHHJWKSXSA-N	Phosphatidylcholine(36:2)	Phosphatidylcholine(14:0/22:2n6)	GPCho(36:2)	C44H84NO8P	GPCho(14:0/22:2)	(2-{[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07888;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H84NO8P;	;pmid	24023812
chebi:110443				2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		InChI=1S/C25H30ClN3O5/c1-29(2)13-24(32)28-17-7-8-21-19(9-17)20-10-18(33-22(14-30)25(20)34-21)11-23(31)27-12-15-3-5-16(26)6-4-15/h3-9,18,20,22,25,30H,10-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,20+,22-,25-/m0/s1	487.977	C25H30ClN3O5	JQYAUOPJHODSNH-GPYREICYSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl		chebi:22475		lincs	LSM-21890;	;formula	C25H30ClN3O5
chebi:124392				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	C32H36F3N3O4	583.642	FBQLWMVPJOKXNU-KERYWQKISA-N	InChI=1S/C32H36F3N3O4/c1-21-17-38(22(2)20-39)31(41)27-16-26(36-30(40)15-23-7-5-4-6-8-23)13-14-28(27)42-29(21)19-37(3)18-24-9-11-25(12-10-24)32(33,34)35/h4-14,16,21-22,29,39H,15,17-20H2,1-3H3,(H,36,40)/t21-,22+,29-/m0/s1				lincs	LSM-35834;	;formula	C32H36F3N3O4
chebi:111958				N-[(4R,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	C28H37FN4O5	JWVSYBUNCRQTID-RRQZXNHTSA-N	528.617	InChI=1S/C28H37FN4O5/c1-18-14-33(26(34)16-31(3)4)19(2)17-38-24-12-11-22(30-27(35)20-7-9-21(29)10-8-20)13-23(24)28(36)32(5)15-25(18)37-6/h7-13,18-19,25H,14-17H2,1-6H3,(H,30,35)/t18-,19-,25+/m1/s1		chebi:24995		lincs	LSM-23371;	;formula	C28H37FN4O5
chebi:78235				N(6)-hydroxyadenine		HAP	6-Hydroxyaminopurine	CBCQWVQNMGNYEO-UHFFFAOYSA-N	N-(7H-purin-6-yl)hydroxylamine	N-Hydroxyadenine	InChI=1S/C5H5N5O/c11-10-5-3-4(7-1-6-3)8-2-9-5/h1-2,11H,(H2,6,7,8,9,10)	C5H5N5O	ONc1ncnc2[nH]cnc12	N-hydroxy-1H-purin-6-amine	N(6)-Hydroxyadenine	6-Hydroxylaminopurine	6-N-Hydroxylaminopurine	151.12610				cas	5667-20-9;	;reaxys	977895;	;pmid	24039593	2188875	20936128	5815277	4804699	10852865	19514135;	;formula	C5H5N5O;	;metacyc	CPD-15922
chebi:106816				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		NYAGJJIVOVZRJD-JPWDMULGSA-N	C36H48N4O5	616.791	InChI=1S/C36H48N4O5/c1-26-22-40(27(2)25-41)36(43)32-21-31(38-35(42)20-29-11-6-5-7-12-29)13-14-33(32)45-28(3)10-8-9-19-44-34(26)24-39(4)23-30-15-17-37-18-16-30/h5-7,11-18,21,26-28,34,41H,8-10,19-20,22-25H2,1-4H3,(H,38,42)/t26-,27+,28-,34-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-18171;	;formula	C36H48N4O5
chebi:120728				3-(4-bromophenyl)-N-[5-[[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)anilino]-oxomethyl]-2-methylphenyl]-1H-pyrazole-5-carboxamide		C32H32BrF3N6O2	LWOQARAPSINWHX-UHFFFAOYSA-N	InChI=1S/C32H32BrF3N6O2/c1-3-41-12-14-42(15-13-41)19-23-8-11-25(17-26(23)32(34,35)36)37-30(43)22-5-4-20(2)27(16-22)38-31(44)29-18-28(39-40-29)21-6-9-24(33)10-7-21/h4-11,16-18H,3,12-15,19H2,1-2H3,(H,37,43)(H,38,44)(H,39,40)	CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)NC(=O)C4=CC(=NN4)C5=CC=C(C=C5)Br)C(F)(F)F	669.535		chebi:22702		lincs	LSM-32170;	;formula	C32H32BrF3N6O2
chebi:29665				pikromycin		Amaromycin	Albomycetin	Picromycin	InChI=1S/C28H47NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h11-12,15-20,22,24-25,27,32,34H,10,13-14H2,1-9H3/b12-11+/t15-,16+,17-,18+,19-,20+,22-,24-,25+,27+,28+/m1/s1	CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@]1(C)O	Pikromycin	(3R,5R,6S,7S,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-2,4,10-trioxooxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside	525.67470	C28H47NO8	UZQBOFAUUTZOQE-VSLWXVDYSA-N	Antibiotic B 62169A		chebi:25105	chebi:51689		wikipedia	Pikromycin;	;patent	US2006234958;	;kegg	C11999;	;formula	C28H47NO8;	;lipid_maps_instance	LMPK04000038;	;cas	19721-56-3;	;metacyc	CPD-13835;	;pmid	12733905	18421418	23866020	15530995	16249083	10421766	9873687	17168607	22168449	16724858	10713461	14531700;	;knapsack	C00018659;	;reaxys	67880
chebi:132773				1,3-distearoyl-2-palmitoylglycerol		2-(hexadecanoyloxy)propane-1,3-diyl dioctadecanoate	Triacylglycerol(52:0)	TG(18:0/16:0/18:0)	TG(52:0)	Glycerol 2-hexadecanoate 1,3-dioctadecanoate	O(C(COC(CCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCC)=O)C(CCCCCCCCCCCCCCC)=O	Glycerol 1,3-dioctadecanoate 2-hexadecanoate	TAG(18:0/16:0/18:0)	2-Palmitodistearin	Triacylglycerol(18:0/16:0/18:0)	1,3-dioctadecanoyl-2-hexadecanoylglycerol	C55H106O6	ZGVGTPFSVCXVNJ-UHFFFAOYSA-N	TAG(52:0)	863.429	InChI=1S/C55H106O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3		chebi:17855		hmdb	HMDB44722;	;pmid	23475189;	;formula	C55H106O6;	;reaxys	1811273
chebi:94111				(3S,4R,5S)-5-methyl-2,3-diphenyl-4-isoxazolidinecarboxylic acid		ZVISIOHMFLGRAA-VBNZEHGJSA-N	C17H17NO3	InChI=1S/C17H17NO3/c1-12-15(17(19)20)16(13-8-4-2-5-9-13)18(21-12)14-10-6-3-7-11-14/h2-12,15-16H,1H3,(H,19,20)/t12-,15-,16+/m0/s1	C[C@H]1[C@@H]([C@H](N(O1)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O	283.322				lincs	LSM-4718;	;formula	C17H17NO3
chebi:132802				(5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid		350.450	JIOJPWROWDJRKM-SFHVADPASA-N	18(S)-OH-5(S)-HpEPE	18(S)-hydroxy-5(S)-HpEPE	C20H30O5	(5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-eicosapentaenoic acid	[C@H](CCCC(O)=O)(/C=C/C=C\\C/C=C\\C\\C=C/C=C/[C@H](CC)O)OO	InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19+/m0/s1	(5S,6E,8Z,11Z,14Z,16E,18S)-5-hydroperoxy-18-hydroxyicosa-6,8,11,14,16-pentaenoic acid		chebi:15904	chebi:64009	chebi:24654	chebi:26208	chebi:23899		pmid	21206090;	;formula	C20H30O5
chebi:123416				4-amino-2-(phenacylthio)-5-pyrimidinecarboxylic acid ethyl ester		317.365	CCOC(=O)C1=CN=C(N=C1N)SCC(=O)C2=CC=CC=C2	C15H15N3O3S	InChI=1S/C15H15N3O3S/c1-2-21-14(20)11-8-17-15(18-13(11)16)22-9-12(19)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H2,16,17,18)	KVJQVOWSLKHYOA-UHFFFAOYSA-N		chebi:76224		lincs	LSM-34858;	;formula	C15H15N3O3S
chebi:36495				ceramide 1-phosphonate		ceramide 1-phosphonates		chebi:17761		formula	
chebi:125545				1-[4-(1-oxoprop-2-enyl)-1-piperazinyl]-2-propen-1-one		C10H14N2O2	194.231	YERHJBPPDGHCRJ-UHFFFAOYSA-N	InChI=1S/C10H14N2O2/c1-3-9(13)11-5-7-12(8-6-11)10(14)4-2/h3-4H,1-2,5-8H2	C=CC(=O)N1CCN(CC1)C(=O)C=C		chebi:26114		lincs	LSM-37064;	;formula	C10H14N2O2
chebi:109896				1-hexadecanoyl-2,3-dioctadecanoyl-sn-glycerol		1-palmitoyl-2,3-distearoyl-sn-glycerol	(2R)-3-(hexadecanoyloxy)propane-1,2-diyl dioctadecanoate	O([C@H](COC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC	InChI=1S/C55H106O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3/t52-/m1/s1	TG(16:0/18:0/18:0)	C55H106O6	SDNYRTVJOFMYIW-OIVUAWODSA-N	TG(16:0/18:0/18:0)[iso3]	863.429		chebi:64615		formula	C55H106O6;	;lipid_maps_instance	LMGL03010069
chebi:77720				1,1'-lysobisphosphatidate		bis(2-acyl-glycero-sn1-)phosphate	C8H12O10PR2	OC[C@@H](COP([O-])(=O)OC[C@H](CO)OC([*])=O)OC([*])=O	2-acyl-sn-glycero-1-phospho-(2'-acyl-1'-sn-glycerol)		chebi:83236		formula	C8H12O10PR2
chebi:99276				2-[(2S,4aR,12aS)-8-[[(3-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		InChI=1S/C24H25ClN2O6/c1-27-19-8-7-17(12-22(28)31-2)33-21(19)13-32-20-9-6-16(11-18(20)24(27)30)26-23(29)14-4-3-5-15(25)10-14/h3-6,9-11,17,19,21H,7-8,12-13H2,1-2H3,(H,26,29)/t17-,19+,21+/m0/s1	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)Cl)CC(=O)OC	472.919	C24H25ClN2O6	PZXWXIAUASIELU-FBBABVLZSA-N				lincs	LSM-10655;	;formula	C24H25ClN2O6
chebi:82448				N,N'-diethylthiourea		1,3-Diethylthiourea	1,3-Diethyl-2-thiourea	Pennzone E	FLVIGYVXZHLUHP-UHFFFAOYSA-N	CCNC(=S)NCC	N,N'-diethylthiourea	InChI=1S/C5H12N2S/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)	Thiate H	DETU	C5H12N2S	132.22700	N,N'-Diethylthiocarbamide	diethylthiourea	N,N-Diethyl-2-thiourea				beilstein	773905;	;kegg	C19400;	;formula	C5H12N2S;	;cas	105-55-5;	;reaxys	773905;	;pmid	25532938	11924477	21564129	22428567	21210829	19463235
chebi:116114				2-(2-methoxyethylthio)-N-(2-thiazolyl)benzamide		GCMNJKOOERJOAN-UHFFFAOYSA-N	InChI=1S/C13H14N2O2S2/c1-17-7-9-18-11-5-3-2-4-10(11)12(16)15-13-14-6-8-19-13/h2-6,8H,7,9H2,1H3,(H,14,15,16)	294.395	C13H14N2O2S2	COCCSC1=CC=CC=C1C(=O)NC2=NC=CS2				lincs	LSM-27570;	;formula	C13H14N2O2S2
chebi:110520				2-[(1R,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=NC=C5	InChI=1S/C26H26FN3O6S/c27-17-1-4-20(5-2-17)37(33,34)30-18-3-6-23-21(11-18)22-12-19(35-24(15-31)26(22)36-23)13-25(32)29-14-16-7-9-28-10-8-16/h1-11,19,22,24,26,30-31H,12-15H2,(H,29,32)/t19-,22-,24+,26+/m0/s1	PIVZJJFMUFHLSR-TUTLFNSSSA-N	527.567	C26H26FN3O6S		chebi:35358		lincs	LSM-21967;	;formula	C26H26FN3O6S
chebi:15580		chebi:10856	chebi:18541	chebi:180		(2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid		266.37580	(2E,6E)-(10R,11S)-10,11-Epoxy-3,7,11-trimethyltrideca-2,6-dienoate	C16H26O3	InChI=1S/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/b12-7+,13-11+/t14-,16+/m1/s1	(2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoic acid	(2E,6E)-10,11-Epoxy-3,7,11-trimethyltridecadienoic acid	CC[C@]1(C)O[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\C(O)=O	CZRJNVJQSPMQTQ-XKLQKUTNSA-N	(2E,6E)-(10R,11S)-10,11-Epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid	(2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate		chebi:15904	chebi:79020	chebi:26208	chebi:61498		kegg	C04834;	;formula	C16H26O3;	;lipid_maps_instance	LMFA01070019
chebi:104214				1-[2-(2-chloro-6-methylphenoxy)ethyl]pyrrolidine		C13H18ClNO	InChI=1S/C13H18ClNO/c1-11-5-4-6-12(14)13(11)16-10-9-15-7-2-3-8-15/h4-6H,2-3,7-10H2,1H3	239.742	VKIYIHWONRLGDU-UHFFFAOYSA-N	CC1=C(C(=CC=C1)Cl)OCCN2CCCC2		chebi:35618		lincs	LSM-15578;	;formula	C13H18ClNO
chebi:129972				1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(4-oxazolylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-1-butanone		InChI=1S/C19H23N3O3/c1-2-5-18(24)22-9-16-19(14-6-3-4-7-15(14)22)17(10-23)21(16)8-13-11-25-12-20-13/h3-4,6-7,11-12,16-17,19,23H,2,5,8-10H2,1H3/t16-,17+,19+/m1/s1	C19H23N3O3	DJJJRMTZLLUIKB-AOIWGVFYSA-N	341.405	CCCC(=O)N1C[C@@H]2[C@@H]([C@@H](N2CC3=COC=N3)CO)C4=CC=CC=C41				lincs	LSM-41523;	;formula	C19H23N3O3
chebi:119974				N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]-5-nitro-2-thiophenecarboxamide		C1COC(=CO1)C2=NN=C(O2)NC(=O)C3=CC=C(S3)[N+](=O)[O-]	324.271	C11H8N4O6S	InChI=1S/C11H8N4O6S/c16-9(7-1-2-8(22-7)15(17)18)12-11-14-13-10(21-11)6-5-19-3-4-20-6/h1-2,5H,3-4H2,(H,12,14,16)	RBQJOQGIUQMPNT-UHFFFAOYSA-N				lincs	LSM-31417;	;formula	C11H8N4O6S
chebi:86463				potassium aluminium sulfate		potassium aluminum disulfate	Potassium alum	Aluminum potassium disulfate	Aluminum potassium alum	AlKO8S2	[Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O	Aluminum potassium sulfate	aluminium potassium sulfate (1/1/2)	Potassium aluminum alum	AlK(SO4)2	Potash alum	258.20500	GRLPQNLYRHEGIJ-UHFFFAOYSA-J	InChI=1S/Al.K.2H2O4S/c;;2*1-5(2,3)4/h;;2*(H2,1,2,3,4)/q+3;+1;;/p-4	Burnt potassium alum	Aluminium potassium bis(sulphate)				cas	10043-67-1;	;wikipedia	Potassium_alum;	;reaxys	11323401	27446053;	;formula	AlKO8S2
chebi:110623				N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C25H33N3O4/c1-17-14-27(3)18(2)16-32-22-12-11-20(26-24(29)19-9-7-6-8-10-19)13-21(22)25(30)28(4)15-23(17)31-5/h6-13,17-18,23H,14-16H2,1-5H3,(H,26,29)/t17-,18+,23+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C	GJRFAEJZYRRRGG-STSQHVNTSA-N	439.548	C25H33N3O4		chebi:24995		lincs	LSM-22068;	;formula	C25H33N3O4
chebi:68917				cucurbitacin I 2-O-beta-D-glucopyranoside		(4R,9beta,16alpha,23E)-16,20,25-trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-2-yl beta-D-glucopyranoside	CC(C)(O)\\C=C\\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	676.79090	LIIOJBIJVPGVGO-JZZAZZIQSA-N	InChI=1S/C36H52O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,11-13,18-19,21-22,25-28,30,37-38,41-43,45-46H,10,14-16H2,1-8H3/b12-11+/t18-,19-,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1	C36H52O12		chebi:22798		chemspider	4945672;	;hmdb	HMDB35701;	;pmid	22044245;	;formula	C36H52O12;	;reaxys	6630546
chebi:569624				papulacandin B		CC[C@H](C)CC\\C=C\\C=C(/C)[C@@H](O)C\\C=C\\C=C\\C(=O)O[C@@H]1[C@@H](O)[C@@]2(OCc3cc(O)cc(O)c23)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)\\C=C\\C=C/C=C/C(O)CC)[C@H](O)[C@H](O)[C@H]1O	(1S,3'R,4'R,5'R,6'R)-3',5,7-trihydroxy-5'-({6-O-[(2E,4Z,6E)-8-hydroxydeca-2,4,6-trienoyl]-beta-D-galactopyranosyl}oxy)-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yl (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate	InChI=1S/C47H64O17/c1-5-28(3)17-11-9-12-18-29(4)33(51)20-14-10-16-22-38(54)62-44-43(35(25-48)64-47(45(44)58)39-30(26-60-47)23-32(50)24-34(39)52)63-46-42(57)41(56)40(55)36(61-46)27-59-37(53)21-15-8-7-13-19-31(49)6-2/h7-10,12-16,18-19,21-24,28,31,33,35-36,40-46,48-52,55-58H,5-6,11,17,20,25-27H2,1-4H3/b8-7-,12-9+,14-10+,19-13+,21-15+,22-16+,29-18+/t28-,31?,33-,35+,36+,40-,41-,42+,43+,44-,45+,46-,47-/m0/s1	papulacandin-B	C47H64O17	901.00090	UJLFRJFJTPPIOK-RZGJRGQUSA-N		chebi:72596		wikipedia	Papulacandin_B;	;cas	61032-80-2;	;formula	C47H64O17;	;beilstein	7682569;	;reaxys	7682569;	;pmid	3735029	20711516	852996	7440418	6396177	380990
chebi:80957				Eudistomin N		C11H7BrN2	DNUXGDOJLQYUTO-UHFFFAOYSA-N	247.09100	InChI=1S/C11H7BrN2/c12-7-1-2-10-9(5-7)8-3-4-13-6-11(8)14-10/h1-6,14H	Brc1ccc2[nH]c3cnccc3c2c1				cas	59444-69-8;	;kegg	C17169;	;formula	C11H7BrN2
chebi:32318				alpha-Amylcinnamaldehyde		CCCCC\\C(C=O)=C\\c1ccccc1	alpha-pentylcinnamaldehyde	alpha-Amylcinnamaldehyde	InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11-	alpha-Pentylcinnamaldehyde	HMKKIXGYKWDQSV-KAMYIIQDSA-N	a-Pentylcinnamaldehyde	C14H18O	202.293	(2Z)-2-(phenylmethylidene)heptanal		chebi:23245		cas	122-40-7;	;kegg	C12288;	;hmdb	HMDB61830;	;pmid	24421258	22023208;	;formula	C14H18O
chebi:77155				gypenoside XVII		ZRBFCAALKKNCJG-SJYBZOGZSA-N	(3beta,12beta)-20-{[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl beta-D-glucopyranoside	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C	InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,45-,46+,47+,48-/m0/s1	947.15390	C48H82O18		chebi:22798		metacyc	CPD-12099;	;pmid	22419094	22450790	24333127	23717145	23717079	18167439;	;formula	C48H82O18;	;reaxys	5723307
chebi:66155				salvin A		C30H48O5	(2alpha,3beta)-2,3,5-trihydroxyurs-12-en-28-oic acid	InChI=1S/C30H48O5/c1-17-10-11-29(24(33)34)14-12-26(5)19(22(29)18(17)2)8-9-21-27(26,6)13-15-30(35)25(3,4)23(32)20(31)16-28(21,30)7/h8,17-18,20-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22+,23+,26-,27-,28-,29+,30-/m1/s1	488.69910	[H][C@]12CC=C3[C@]4([H])[C@@H](C)[C@H](C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)CC[C@@]1(O)C(C)(C)[C@@H](O)[C@H](O)C[C@]21C)C(O)=O	XJHLRTKILMVGFI-WRKHHLQNSA-N		chebi:35868		pmid	20920567	16596990;	;formula	C30H48O5;	;reaxys	22496444
chebi:133189				(S)-imazapyr		CLQMBPJKHLGMQK-ZDUSSCGKSA-N	C13H15N3O3	[C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)O)=O)(C)C(C)C	InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)/t13-/m0/s1	2-[(S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]nicotinic acid	261.277	2-[(4S)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid	2-[(4S)-4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]nicotinic acid		chebi:133187		cas	355841-28-0;	;pmid	25035913;	;formula	C13H15N3O3
chebi:3641				chlorotrianisene		Chlorotrianisine	Chloortrianisestrol	chlorotrianisenum	Chlortrianisoestrolum	C23H21ClO3	Chlorotrianizen	clorotrianiseno	InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3	BFPSDSIWYFKGBC-UHFFFAOYSA-N	Chlortrianizen	380.86374	Chlortrianisestrol	COc1ccc(cc1)C(Cl)=C(c1ccc(OC)cc1)c1ccc(OC)cc1	Chlortrianisen	Chlorestrolo	1,1',1''-(2-chloroethene-1,1,2-triyl)tris(4-methoxybenzene)	chlorotrianisene				wikipedia	Chlorotrianisene;	;beilstein	1891845;	;lincs	LSM-5411;	;kegg	D00269;	;formula	C23H21ClO3;	;drugbank	DB00269;	;cas	569-57-3;	;patent	GB561508	US2430891
chebi:59654				prolinols				chebi:22478		formula	
chebi:117716				1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		InChI=1S/C30H47N5O6/c1-19-16-35(20(2)18-36)29(37)25-15-24(33(6)7)12-13-26(25)40-21(3)11-9-10-14-39-27(19)17-34(8)30(38)31-28-22(4)32-41-23(28)5/h12-13,15,19-21,27,36H,9-11,14,16-18H2,1-8H3,(H,31,38)/t19-,20-,21-,27+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C	573.725	AQPDNHSQVUKPGE-MSZUUUALSA-N	C30H47N5O6		chebi:24995		lincs	LSM-29165;	;formula	C30H47N5O6
chebi:5517				Gomisin L1 methyl ether		Rubschisandrin	(-)-gamma-Schizandrin	COc1cc2C[C@H](C)[C@H](C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC	400.466	RTZKSTLPRTWFEV-QWHCGFSZSA-N	C23H28O6	InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m0/s1	Gomisin L1 methyl ether				cas	82467-51-4;	;kegg	C10621;	;knapsack	C00002606;	;formula	C23H28O6
chebi:126800				1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		C32H37F3N4O4	598.657	RRTIWHGSFRWPSK-KERYWQKISA-N	InChI=1S/C32H37F3N4O4/c1-21-17-39(22(2)20-40)30(41)16-24-15-27(37-31(42)36-26-7-5-4-6-8-26)13-14-28(24)43-29(21)19-38(3)18-23-9-11-25(12-10-23)32(33,34)35/h4-15,21-22,29,40H,16-20H2,1-3H3,(H2,36,37,42)/t21-,22+,29-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO				lincs	LSM-38363;	;formula	C32H37F3N4O4
chebi:71375				N-henicosanoyl-15-methylhexadecasphing-4-enine		N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]henicosanamide	Cer (d17:1;2/21:0)	C38H75NO3	N-heneicosanoyl-15-methylhexadecasphing-4-enine	594.00700	XTOGDASSFFGCNZ-DXPOGGQJSA-N	Cer 38:1;2	CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	InChI=1S/C38H75NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-30-33-38(42)39-36(34-40)37(41)32-29-26-23-20-18-19-22-25-28-31-35(2)3/h29,32,35-37,40-41H,4-28,30-31,33-34H2,1-3H3,(H,39,42)/b32-29+/t36-,37+/m0/s1		chebi:70846		pmid	23894595;	;formula	C38H75NO3
chebi:21615				2-acetamido-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose		C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(O)=O	C11H19NO8	2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucopyranose	InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11?/m1/s1	N-Acetyl-D-muramoate	N-Acetylmuramic acid	MNLRQHMNZILYPY-MKFCKLDKSA-N	293.27050		chebi:47965		wikipedia	N-Acetylmuramic_acid;	;cas	61633-75-8;	;kegg	C02713;	;hmdb	HMDB60493;	;formula	C11H19NO8;	;beilstein	3085879;	;pmid	12369847	24819062;	;ecmdb	ECMDB20176;	;reaxys	3085879
chebi:130235				4-[[[(2R,3R)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C31H42N4O6/c1-20-16-35(21(2)19-36)29(37)25-10-7-11-26(33-31(40)32-24-8-5-4-6-9-24)28(25)41-27(20)18-34(3)17-22-12-14-23(15-13-22)30(38)39/h7,10-15,20-21,24,27,36H,4-6,8-9,16-19H2,1-3H3,(H,38,39)(H2,32,33,40)/t20-,21+,27+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	C31H42N4O6	DHFYMYKOVLGPGL-BUEREQSYSA-N	566.690		chebi:22723		lincs	LSM-41784;	;formula	C31H42N4O6
chebi:129538				N-[[(2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-ethylacetamide		InChI=1S/C25H36N2O2/c1-3-26(18(2)29)16-23-25(24(17-28)27(23)15-19-9-10-19)22-13-11-21(12-14-22)20-7-5-4-6-8-20/h7,11-14,19,23-25,28H,3-6,8-10,15-17H2,1-2H3/t23-,24-,25-/m1/s1	396.566	XUTIJFUQYZOMGK-UBFVSLLYSA-N	C25H36N2O2	CCN(C[C@@H]1[C@H]([C@H](N1CC2CC2)CO)C3=CC=C(C=C3)C4=CCCCC4)C(=O)C				lincs	LSM-41089;	;formula	C25H36N2O2
chebi:80949				Halistanol sulfate		C[C@H](CC[C@H](C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(O)(=O)=O)[C@H]4C[C@H](OS(O)(=O)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O	C29H52O12S3	UYXOPBYFUWYADH-APJFPIMXSA-N	InChI=1S/C29H52O12S3/c1-17(8-9-18(2)27(3,4)5)20-10-11-21-19-14-24(39-42(30,31)32)23-15-25(40-43(33,34)35)26(41-44(36,37)38)16-29(23,7)22(19)12-13-28(20,21)6/h17-26H,8-16H2,1-7H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)/t17-,18+,19+,20-,21+,22+,23-,24+,25+,26+,28-,29-/m1/s1	688.91100				cas	103065-20-9;	;kegg	C17159;	;formula	C29H52O12S3
chebi:72870				cardiolipin 54:2(2-)		C63H116O17P2	CL 54:2		chebi:62237		pmid	19656950;	;formula	C63H116O17P2
chebi:58178		chebi:61083		1-phosphatidyl-1D-myo-inositol 4-phosphate(3-)		1-(3-sn-phosphatidyl)-1D-myo-inositol 4-phosphate	[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC([*])=O	phosphatidylinositol-4-phosphate(3-)	1,2-diacyl-sn-glycero-3-phospho-(1D-myo-inositol 4-phosphate)	phosphatidylinositol-4-phosphate trianion	phosphatidylinositol-4-phosphate	1-phosphatidyl-1D-myo-inositol-4-phosphate	1-phosphatidyl-1D-myo-inositol-4-phosphate trianion	(2R)-2,3-bis(alkanoyloxy)propyl (1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonatooxy)cyclohexyl phosphate	C11H15O16P2R2		chebi:62643	chebi:83189		formula	C11H15O16P2R2
chebi:28314		chebi:20739	chebi:2211		6-methoxyluteolin 7-alpha-L-rhamnoside		2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl 6-deoxy-alpha-L-mannopyranoside	6-Methoxyluteolin 7-rhamnoside	COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1	InChI=1S/C22H22O11/c1-8-17(26)19(28)20(29)22(31-8)33-15-7-14-16(18(27)21(15)30-2)12(25)6-13(32-14)9-3-4-10(23)11(24)5-9/h3-8,17,19-20,22-24,26-29H,1-2H3/t8-,17-,19+,20+,22-/m0/s1	C22H22O11	UXCXDWDJBSJZOU-CKPDRDNLSA-N	462.40348		chebi:27848	chebi:25401		cas	35682-55-4;	;kegg	C10104;	;knapsack	C00001068;	;formula	C22H22O11
chebi:65622				3beta-[(beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyloxy]cholest-5-en-22-one		InChI=1S/C45H72O18/c1-20(2)7-10-28(48)21(3)45(56)32(62-42-39(59-22(4)47)38(30(50)19-58-42)63-40-36(54)33(51)29(49)18-57-40)16-27-25-9-8-23-15-24(11-13-43(23,5)26(25)12-14-44(27,45)6)60-41-37(55)35(53)34(52)31(17-46)61-41/h8,20-21,24-27,29-42,46,49-56H,7,9-19H2,1-6H3/t21-,24-,25+,26-,27-,29+,30-,31+,32-,33-,34+,35-,36+,37+,38-,39+,40-,41+,42-,43-,44-,45+/m0/s1	C45H72O18	FOCIGGVGHNGKRW-SWPAXGJUSA-N	[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(C)=O)[C@]1(O)[C@@H](C)C(=O)CCC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	(3beta,16beta,20R)-16-{[2-O-acetyl-3-O-(beta-D-xylopyranosyl)-alpha-L-arabinopyranosyl]oxy}-17-hydroxy-22-oxocholest-5-en-3-yl beta-D-glucopyranoside	901.04240		chebi:22798	chebi:47622		pmid	11515577	12398536;	;formula	C45H72O18
chebi:30069				ferric ferrocyanide		ferric ferrocyanide	iron(III) hexacyanidoferrate(II)	iron(3+) hexacyanidoferrate(4-)	iron(III) hexacyanoferrate(II)	Fe4[Fe(CN)6]3	[Fe+3].[Fe+3].[Fe+3].[Fe+3].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N	Prussian Blue	859.22892	iron(3+) ferrocyanide	Turnbulls Blau	Preussischblau	C18Fe7N18	InChI=1S/18CN.7Fe/c18*1-2;;;;;;;/q;;;;;;;;;;;;;;;;;;3*-4;4*+3	DNMNDNSFJMUUFM-UHFFFAOYSA-N	Berliner Blau	iron(3+) hexacyanoferrate(4-)				cas	14038-43-8;	;gmelin	1093743;	;formula	C18Fe7N18
chebi:71219				pazopanib		GW786034	C21H23N7O2S	CUIHSIWYWATEQL-UHFFFAOYSA-N	InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)	CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2ccc(C)c(c2)S(N)(=O)=O)n1	5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzenesulfonamide	GW 78603	pazopanibum	pazopanib	437.51800		chebi:35358		wikipedia	Pazopanib;	;lincs	LSM-1114;	;formula	C21H23N7O2S;	;cas	444731-52-6;	;patent	WO2012106302	WO2006020564	WO2011069053	WO2007064753	WO2011150044	WO2007143483	US2008293691	WO2011058179;	;pmid	22190407	22233389	22984765	22341567	22679111	22595799	22359392	22917595	22759480	21766486	23072642	22688250	22733110	23135778	22861374	23088634	23064954	22733795	23054212	22112314	21811833	22830347	22766517	22716487	21394443;	;reaxys	11646488
chebi:124397				1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-cyclohexylurea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	WHPNVWBFVYVCKA-BNJCFXFUSA-N	C31H42N4O6	InChI=1S/C31H42N4O6/c1-20-15-35(21(2)18-36)30(37)25-14-24(33-31(38)32-23-7-5-4-6-8-23)10-12-26(25)41-29(20)17-34(3)16-22-9-11-27-28(13-22)40-19-39-27/h9-14,20-21,23,29,36H,4-8,15-19H2,1-3H3,(H2,32,33,38)/t20-,21+,29+/m0/s1	566.690				lincs	LSM-35839;	;formula	C31H42N4O6
chebi:101560				N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]-2-methylbenzenesulfonamide		NMMAJMJUDCVZMW-AQNXPRMDSA-N	C22H30N2O6S2	InChI=1S/C22H30N2O6S2/c1-16-7-3-5-9-21(16)31(26,27)23-14-13-18-11-12-19(20(15-25)30-18)24-32(28,29)22-10-6-4-8-17(22)2/h3-10,18-20,23-25H,11-15H2,1-2H3/t18-,19-,20+/m1/s1	482.616	CC1=CC=CC=C1S(=O)(=O)NCC[C@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3C				lincs	LSM-12923;	;formula	C22H30N2O6S2
chebi:74243				1-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol(1-)		PI(18:0/0:0)(1)	(2R)-2-hydroxy-3-(stearoyloxy)propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/p-1/t20-,22-,23-,24+,25-,26-,27-/m1/s1	1-octadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol)	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	599.66830	MXAFDFDAIFZFET-CZDOQZASSA-M	C27H52O12P	1-stearoyl-GPI(1)	GPI(18:0/0:0)(1)		chebi:74465		formula	C27H52O12P
chebi:131331				tricaine methanesulfonate		Tricaine methane sulfonate	Finquel	Ethyl m-aminobenzoate, methanesulfonic acid salt	tricaine mesylate	InChI=1S/C9H11NO2.CH4O3S/c1-2-12-9(11)7-4-3-5-8(10)6-7;1-5(2,3)4/h3-6H,2,10H2,1H3;1H3,(H,2,3,4)	Tricaine	methanesulfonic acid--ethyl 3-aminobenzoate (1/1)	Ethyl m-aminobenzoate methane sulfonate	C10H15NO5S	261.296	3-(ethoxycarbonyl)anilinium methanesulfonate	FQZJYWMRQDKBQN-UHFFFAOYSA-N	TS 222	metacaine mesylate	MS-222	C1=C(C=CC=C1C(=O)OCC)N.CS(O)(=O)=O	Tricaine mesilate	Ethyl m-aminobenzoate methanesulfonate	3-Aminobenzoic acid ethyl ester methanesulfonate	metacaine methanesulfonate				wikipedia	Tricaine_mesylate;	;kegg	D08632;	;formula	C10H15NO5S;	;cas	886-86-2;	;pmid	26845304	26603557;	;reaxys	3775022
chebi:109516				4-phenyl-3H-thiazole-2-thione		InChI=1S/C9H7NS2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)	193.291	C1=CC=C(C=C1)C2=CSC(=S)N2	CYCKHTAVNBPQDB-UHFFFAOYSA-N	C9H7NS2				lincs	LSM-20914;	;formula	C9H7NS2
chebi:92317				N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-2,2,2-trifluoroacetamide		QACOGNLQPASLTK-UHFFFAOYSA-N	InChI=1S/C16H12F3N3OS2/c17-16(18,19)15(23)22-14-12(8-5-6-20-7-11(8)25-14)13-21-9-3-1-2-4-10(9)24-13/h1-4,20H,5-7H2,(H,22,23)	383.414	C16H12F3N3OS2	C1CNCC2=C1C(=C(S2)NC(=O)C(F)(F)F)C3=NC4=CC=CC=C4S3				lincs	LSM-2385;	;formula	C16H12F3N3OS2
chebi:115947				1-(4-chlorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33ClN4O4	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C	JEYMQXVPUHGLIB-QZMQVMSPSA-N	489.008	InChI=1S/C25H33ClN4O4/c1-16-13-29(3)17(2)15-34-22-12-20(28-25(32)27-19-8-6-18(26)7-9-19)10-11-21(22)24(31)30(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17-,23+/m1/s1		chebi:24995		lincs	LSM-27404;	;formula	C25H33ClN4O4
chebi:79269				bhos#38		YWCSAWTVTUALQW-JTCWXIJDSA-N	C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O	(3R)-21-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxyhenicosanoic acid	488.69760	C27H52O7	3R-hydroxy-21-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-henicosanoic acid	InChI=1S/C27H52O7/c1-22-24(29)21-25(30)27(34-22)33-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-23(28)20-26(31)32/h22-25,27-30H,2-21H2,1H3,(H,31,32)/t22-,23+,24+,25+,27+/m0/s1		chebi:61355	chebi:25384		smid	bhos%2338;	;cas	1355682-91-5;	;reaxys	22233526;	;formula	C27H52O7;	;pmid	22239548
chebi:114929				2-(4-fluorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine		FCVQQTYBCRGHNI-UHFFFAOYSA-N	242.252	C13H11FN4	InChI=1S/C13H11FN4/c1-8-7-9(2)18-13(15-8)16-12(17-18)10-3-5-11(14)6-4-10/h3-7H,1-2H3	CC1=CC(=NC2=NC(=NN12)C3=CC=C(C=C3)F)C				lincs	LSM-26392;	;formula	C13H11FN4
chebi:17580		chebi:19917	chebi:11712	chebi:1417		linalool		2,6-dimethylocta-2,7-dien-6-ol	Linalool	linalyl alcohol	linalool	3,7-dimethylocta-1,6-dien-3-ol	CC(C)=CCCC(C)(O)C=C	154.24930	3,7-Dimethylocta-1,6-dien-3-ol	C10H18O	InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3	CDOSHBSSFJOMGT-UHFFFAOYSA-N	beta-linalool		chebi:26878		wikipedia	Linalool;	;cas	78-70-6;	;kegg	C03985;	;hmdb	HMDB36100;	;formula	C10H18O;	;gmelin	406448;	;lipid_maps_instance	LMPR0102010004;	;beilstein	1362385;	;pmid	24758511	18695915	24570447;	;knapsack	C00003047;	;reaxys	1362385
chebi:108375				2-[[1-oxo-2-(1-thiophen-2-ylethylideneamino)oxyethyl]amino]benzoic acid		C15H14N2O4S	JALSLBYAWNKONG-UHFFFAOYSA-N	InChI=1S/C15H14N2O4S/c1-10(13-7-4-8-22-13)17-21-9-14(18)16-12-6-3-2-5-11(12)15(19)20/h2-8H,9H2,1H3,(H,16,18)(H,19,20)	CC(=NOCC(=O)NC1=CC=CC=C1C(=O)O)C2=CC=CS2	318.349		chebi:48470		lincs	LSM-19751;	;formula	C15H14N2O4S
chebi:105811				3-(4-chlorophenyl)-2-(1-pyrrolidinyl)-4-quinazolinone		InChI=1S/C18H16ClN3O/c19-13-7-9-14(10-8-13)22-17(23)15-5-1-2-6-16(15)20-18(22)21-11-3-4-12-21/h1-2,5-10H,3-4,11-12H2	C18H16ClN3O	C1CCN(C1)C2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)Cl	325.793	WNAUAGDIWFTDRG-UHFFFAOYSA-N				lincs	LSM-17172;	;formula	C18H16ClN3O
chebi:102417				LSM-13768		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)CC(F)(F)F)C4=CC=CC=C4N2C)[C@H](C)CO	BZAPUCLBFKATKI-XLNZFTOWSA-N	InChI=1S/C28H34F3N3O5S/c1-18-13-34(19(2)15-35)27(36)26-25(22-11-7-8-12-23(22)33(26)4)21-10-6-5-9-20(21)16-39-24(18)14-32(3)40(37,38)17-28(29,30)31/h5-12,18-19,24,35H,13-17H2,1-4H3/t18-,19+,24+/m0/s1	581.649	C28H34F3N3O5S		chebi:46867		lincs	LSM-13768;	;formula	C28H34F3N3O5S
chebi:74019				14-carboxy-15,16,17,18,19,20-hexanor-leukotriene E3		InChI=1S/C17H25NO7S/c18-12(17(24)25)11-26-14(13(19)7-6-10-16(22)23)8-4-2-1-3-5-9-15(20)21/h1-5,8,12-14,19H,6-7,9-11,18H2,(H,20,21)(H,22,23)(H,24,25)/b2-1+,5-3-,8-4+/t12-,13-,14+/m0/s1	14-carboxy-hexanor-leukotriene E3	C17H25NO7S	AKPPXGOSRLMJLI-PYYRFDPSSA-N	387.44800	N[C@@H](CS[C@H](\\C=C\\C=C\\C=C/CC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O	14-carboxy-hexanor-LTE3	14-carboxy-15,16,17,18,19,20-hexanor-LTE3		chebi:27532	chebi:35681	chebi:23899	chebi:83822		pmid	2174886;	;formula	C17H25NO7S
chebi:100275				1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C[C@@H]1OC)C)C	GXRZKRPKTHFHBM-WCJKSRRJSA-N	508.534	C25H31F3N4O4	InChI=1S/C25H31F3N4O4/c1-15-12-29-16(2)14-36-21-10-9-19(11-20(21)23(33)32(3)13-22(15)35-4)31-24(34)30-18-7-5-17(6-8-18)25(26,27)28/h5-11,15-16,22,29H,12-14H2,1-4H3,(H2,30,31,34)/t15-,16-,22-/m0/s1		chebi:24995		lincs	LSM-11650;	;formula	C25H31F3N4O4
chebi:115477				1-(4-methoxyphenyl)-3-(1-thiophen-2-ylpropan-2-yl)thiourea		InChI=1S/C15H18N2OS2/c1-11(10-14-4-3-9-20-14)16-15(19)17-12-5-7-13(18-2)8-6-12/h3-9,11H,10H2,1-2H3,(H2,16,17,19)	306.449	CLOLPUXUKBYDTC-UHFFFAOYSA-N	CC(CC1=CC=CS1)NC(=S)NC2=CC=C(C=C2)OC	C15H18N2OS2				lincs	LSM-26934;	;formula	C15H18N2OS2
chebi:130820				(6S,7R,8R)-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-4-(phenylmethyl)sulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5	486.584	FRCJHAJPTLPMOO-FULLSBAXSA-N	C28H26N2O4S	InChI=1S/C28H26N2O4S/c31-19-26-28(24-15-13-22(14-16-24)12-11-21-7-3-1-4-8-21)25-17-29(18-27(32)30(25)26)35(33,34)20-23-9-5-2-6-10-23/h1-10,13-16,25-26,28,31H,17-20H2/t25-,26+,28-/m1/s1				lincs	LSM-42369;	;formula	C28H26N2O4S
chebi:31254				Befunolol hydrochloride		C16H22NO4.Cl	Befunolol hydrochloride				cas	39543-79-8;	;kegg	D01512;	;formula	C16H22NO4.Cl
chebi:66048				2'-hydroxyneobavaisoflavanone		C20H20O5	CC(C)=CCc1c(O)ccc(C2COc3cc(O)ccc3C2=O)c1O	3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-hydroxy-2,3-dihydro-4H-chromen-4-one	InChI=1S/C20H20O5/c1-11(2)3-5-14-17(22)8-7-13(19(14)23)16-10-25-18-9-12(21)4-6-15(18)20(16)24/h3-4,6-9,16,21-23H,5,10H2,1-2H3	LNXMEHXPWCVVID-UHFFFAOYSA-N	340.36980		chebi:72739		pmid	9170286;	;formula	C20H20O5
chebi:37710		chebi:33934	chebi:33941		talose		C6H12O6	Tal	talose	talo-hexose		chebi:33917		wikipedia	Talose;	;pmid	24367410;	;formula	C6H12O6
chebi:21848				N(5)-methyl-L-arginine		188.22750	InChI=1S/C7H16N4O2/c1-11(7(9)10)4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H3,9,10)(H,12,13)/t5-/m0/s1	C7H16N4O2	CN(CCC[C@H](N)C(O)=O)C(N)=N	N(5)-carbamimidoyl-N(5)-methyl-L-ornithine	delta-N-methylarginine	delta-N-Methylarginine	(2S)-2-amino-5-(N-methylcarbamimidamido)pentanoic acid	XKCWNEVAXQCMGP-YFKPBYRVSA-N		chebi:83822		cas	77044-73-6;	;beilstein	4992308;	;formula	C7H16N4O2
chebi:154				(+)-dihydrocarvone		AZOCECCLWFDTAP-RKDXNWHRSA-N	(1R,4R)-p-menth-8-en-2-one	(2R,5R)-2-methyl-5-isopropenylcyclohexanone	152.23344	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1	C[C@@H]1CC[C@H](CC1=O)C(C)=C	C10H16O	(2R,5R)-5-isopropenyl-2-methylcyclohexanone	(2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanone	(2R-trans)-2-Methyl-5-(1-methylvinyl)cyclohexan-1-one	d-Dihydrocarvone	(1R,4R)-dihydrocarvone		chebi:23733		cas	5524-05-0;	;kegg	C11398;	;formula	C10H16O;	;lipid_maps_instance	LMPR0102090033;	;beilstein	2044615;	;reaxys	2044615;	;pmid	11380545
chebi:57865				UMP(2-)		5'-uridylate	UMP	InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1	O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	5'-O-phosphonatouridine	UMP dianion	DJJCXFVJDGTHFX-XVFCMESISA-L	uridine 5'-phosphate	C9H11N2O9P	322.16540				beilstein	3570858;	;gmelin	341500;	;formula	C9H11N2O9P
chebi:28939		chebi:45481	chebi:21548	chebi:2418		N-acetyl-L-cysteine		N-acetyl-L-cysteine	InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1	Acetylcysteine	mercapturic acid	L-acetylcysteine	NAC	L-alpha-acetamido-beta-mercaptopropionic acid	163.19590	PWKSKIMOESPYIA-BYPYZUCNSA-N	acetylcysteinum	N-acetyl-L-(+)-cysteine	N-acetylcysteine	acetilcisteina	(R)-2-acetylamino-3-mercaptopropanoic acid	(2R)-2-acetylamino-3-sulfanylpropanoic acid	CC(=O)N[C@@H](CS)C(O)=O	N-ACETYL-L-CYSTEINE	C5H9NO3S	(R)-mercapturic acid		chebi:21545		wikipedia	Acetylcysteine;	;lincs	LSM-4672;	;kegg	C06809	D00221;	;formula	C5H9NO3S;	;cas	616-91-1;	;metacyc	CPD-9175;	;pmid	17174578	2026726	25553484	10651166	24119926;	;beilstein	1724426;	;pdbechem	SC2;	;hmdb	HMDB01890;	;gmelin	142554;	;drugbank	DB06151;	;reaxys	1724426
chebi:84649				O-[(5Z)-tetradecenoyl]-L-carnitine		O-(5Z)-tetradecenoyl-(R)-carnitine	cis-5-tetradecenoylcarnitine	C21H39NO4	CCCCCCCC\\C=C/CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	NNCBVXBBLABOCB-SYGIOELKSA-N	(3R)-3-{[(5Z)-tetradec-5-enoyl]oxy}-4-(trimethylazaniumyl)butanoate	(R)-[(5Z)-tetradecenoyl]carnitine	InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h12-13,19H,5-11,14-18H2,1-4H3/b13-12-/t19-/m1/s1	369.53870	(5Z)-tetradecenoyl-L-carnitine		chebi:85449	chebi:133446		cas	835598-21-5;	;hmdb	HMDB02014;	;pmid	20538056;	;formula	C21H39NO4
chebi:100320				LSM-11695		XYLRKRISJMFHFX-VJMBVAOUSA-N	C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20-,21-,22-/m0/s1	473.563		chebi:24995		lincs	LSM-11695;	;formula	C25H35N3O6
chebi:68683				CMP-N,N-diacetyllegionaminic acid		C22H34N5O15P	[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](NC(C)=O)[C@@H](C)O	InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/t8-,11+,12-,14-,15-,16-,17-,18+,19-,22-/m1/s1	639.50360	XTZJKGIMUFZFBV-QBAABWDMSA-N	cytidine 5'-(5,7-diacetamido-3,5,7,9-tetradeoxy-D-glycero-beta-D-galacto-non-2-ulopyranosylonic acid monophosphate)				pmid	18275154;	;patent	WO2010127443;	;metacyc	CPD-13167;	;formula	C22H34N5O15P;	;reaxys	20879590
chebi:98022				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide		C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5	InChI=1S/C28H36N4O5/c33-18-25-28-23(16-21(36-25)17-26(34)30-10-13-32-11-2-1-3-12-32)22-15-20(4-5-24(22)37-28)31-27(35)14-19-6-8-29-9-7-19/h4-9,15,21,23,25,28,33H,1-3,10-14,16-18H2,(H,30,34)(H,31,35)/t21-,23-,25+,28+/m0/s1	FBZDSUDTYUQYGJ-GUAPPOABSA-N	508.610	C28H36N4O5				lincs	LSM-9401;	;formula	C28H36N4O5
chebi:75723				kaempferol 5-O-glucuronide		3,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl beta-D-glucopyranosiduronic acid	O[C@H]1[C@H](Oc2cc(O)cc3oc(-c4ccc(O)cc4)c(O)c(=O)c23)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)18-15(26)13(24)12-10(31-18)5-9(23)6-11(12)32-21-17(28)14(25)16(27)19(33-21)20(29)30/h1-6,14,16-17,19,21-23,25-28H,(H,29,30)/t14-,16-,17+,19-,21+/m0/s1	kaempferol 5-O-beta-D-glucoronopyranoside	kaempferol 5-O-beta-D-glucopyranosiduronic acid	462.36040	C21H18O12	Kaempferol 5-glucuronide	AESGYRCGOWUBNU-JENRNSKYSA-N		chebi:75720		formula	C21H18O12;	;lipid_maps_instance	LMPK12111905
chebi:55517				trichothecene		[H][C@]12O[C@]3([H])[C@H]([*])[C@@H]([*])[C@@](C)(C33CO3)C1(C[*])C([*])C([*])C(C)=C2	C15H17O2R5	229.29430	trichothecenes				formula	C15H17O2R5
chebi:121742				N-tetracosanoyl-15-methylhexadecasphingosine-1-phosphocholine		C(CCCCCCC(C)C)CC\\C=C\\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]	N-tetracosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine	SM(d17:1;2/24:0)	SM 41:1;2	801.216	C46H93N2O6P	ROJCVVUGPVIFSW-NTQLBPEASA-N	InChI=1S/C46H93N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-33-36-39-46(50)47-44(42-54-55(51,52)53-41-40-48(4,5)6)45(49)38-35-32-29-26-24-25-28-31-34-37-43(2)3/h35,38,43-45,49H,7-34,36-37,39-42H2,1-6H3,(H-,47,50,51,52)/b38-35+/t44-,45+/m0/s1	(2S,3R,4E)-3-hydroxy-15-methyl-2-(tetracosanoylamino)hexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate		chebi:83893		pmid	23894595;	;formula	C46H93N2O6P
chebi:106296				N-[[(2S,3S)-8-(2-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		C27H34FN3O5	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	InChI=1S/C27H34FN3O5/c1-17-14-31(18(2)16-32)27(34)22-12-20(21-6-4-5-7-23(21)28)13-29-25(22)36-24(17)15-30(3)26(33)19-8-10-35-11-9-19/h4-7,12-13,17-19,24,32H,8-11,14-16H2,1-3H3/t17-,18-,24+/m0/s1	499.575	OVFNTHNHZTZUMD-LLJLJFOGSA-N				lincs	LSM-17657;	;formula	C27H34FN3O5
chebi:132327				phosphatidylcholine (16:0/20:5)		C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*	311.226	C44H78NO8P		chebi:57643		formula	C44H78NO8P
chebi:77248				1-stearoyl-2-linoleoyl-sn-glycero-3-phosphate		700.96590	PA(18:0/18:2omega6)	Phosphatidic acid(18:0/18:2omega6)	InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37H,3-11,13,15-17,19,21-36H2,1-2H3,(H2,42,43,44)/b14-12-,20-18-/t37-/m1/s1	1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate	Phosphatidic acid(36:2)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	PA(36:2)	18:0-18:2-PA	C39H73O8P	1-octadecanoyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphate	(2R)-3-(octadecanoyloxy)-1-(phosphonooxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate	Phosphatidic acid(18:0/18:2n6)	PA(18:0/18:2n6)	Phosphatidic acid(18:0/18:2)	(2R)-1-(phosphonooxy)-3-(stearoyloxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate	PA(18:0/18:2)	QYYWMYCDFOLKKH-DAKWMOBOSA-N	PA(18:0/18:2(9Z,12Z))	1-18:0-2-18:2-phosphatidic acid		chebi:75110		hmdb	HMDB07861;	;metacyc	CPD-8267;	;formula	C39H73O8P;	;lipid_maps_instance	LMGP10010036
chebi:42944		chebi:5264	chebi:42935		galanthamine		Galanthamine	287.35358	galanthamine	Galantamine	C17H21NO3	(-)-GALANTHAMINE	InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1	[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)Cc3ccc(OC)c(O2)c13	ASUTZQLVASHGKV-JDFRZJQESA-N				wikipedia	Galantamine;	;beilstein	93736;	;lincs	LSM-5604;	;kegg	D04292	C08526;	;pdbechem	GNT;	;formula	287.35358	C17H21NO3;	;cas	357-70-0;	;drugbank	DB00674;	;reaxys	93736;	;knapsack	C00001570;	;pmid	15537482	11950787	12177686	14674789	5333582	15495017	11060814	19253410	19782102	16437436
chebi:67671				Ponicidin		InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10+,11+,12-,14+,15+,16+,18+,19+,20-/m1/s1	C20H26O6	Rubescensin B	(1-alpha,6-beta,7-alpha,14S,20S)-7,20:14,20-Diepoxy-1,6,7-trihydroxy-ent-kaur-16-en-15-one	WHRDRHNMTIXZNY-OSMZMOMSSA-N	[H][C@]12CC[C@@]3([H])[C@]45[C@@H](O)CCC(C)(C)[C@@]4([H])[C@H](O)[C@@]4(O)O[C@]5([H])O[C@]1([H])[C@@]34C(=O)C2=C	362.41680				cas	52617-37-5;	;pmid	21534539;	;formula	C20H26O6
chebi:26442				pyrimidine ribonucleoside diphosphate		pyrimidine ribonucleoside diphosphates		chebi:26437	chebi:17668		
chebi:132094				sodium glycolate		VILMUCRZVVVJCA-UHFFFAOYSA-M	Natriumglykolat	Monosodium glycolate	Sodium lycolate	98.033	[Na+].C(=O)([O-])CO	Glycolic acid, monosodium salt	Glycolic acid, sodium salt	InChI=1S/C2H4O3.Na/c3-1-2(4)5;/h3H,1H2,(H,4,5);/q;+1/p-1	C2H3NaO3	Sodium 2-hydroxyacetate	sodium hydroxyacetate	Hydroxyacetic acid, monosodium salt				cas	2836-32-0;	;reaxys	3914916;	;formula	C2H3NaO3
chebi:103959				7-chloro-4-[4-(2-chloroethyl)-1-piperazinyl]quinoline		DKALJSKWAPJDDK-UHFFFAOYSA-N	310.222	C15H17Cl2N3	C1CN(CCN1CCCl)C2=C3C=CC(=CC3=NC=C2)Cl	InChI=1S/C15H17Cl2N3/c16-4-6-19-7-9-20(10-8-19)15-3-5-18-14-11-12(17)1-2-13(14)15/h1-3,5,11H,4,6-10H2				lincs	LSM-15312;	;formula	C15H17Cl2N3
chebi:111734				4-fluoro-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C22H28FN3O5S/c1-14-12-26(15(2)13-27)22(28)18-5-4-6-19(21(18)31-20(14)11-24-3)25-32(29,30)17-9-7-16(23)8-10-17/h4-10,14-15,20,24-25,27H,11-13H2,1-3H3/t14-,15-,20+/m0/s1	C22H28FN3O5S	465.540	RAWZADNKXQBMBA-AUSJPIAWSA-N		chebi:35358		lincs	LSM-23148;	;formula	C22H28FN3O5S
chebi:15439		chebi:14020	chebi:3880	chebi:41560	chebi:23386		coproporphyrinogen III		Coproporphyrinogen III	5,10,15,20,22,24-hexahydro-3,8,13,17-tetramethyl-21H,23H-porphine-2,7,12,18-tetrapropanoic acid	Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C	InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)	COPROPORPHYRIN III	660.75672	3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropionic acid	NIUVHXTXUXOFEB-UHFFFAOYSA-N	3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoic acid	C36H44N4O8		chebi:15438		cas	2624-63-7;	;pdbechem	CP3;	;kegg	C03263;	;formula	C36H44N4O8;	;beilstein	1208502;	;knapsack	C00007284
chebi:48489				2-chloroquinolin-6-ol		InChI=1S/C9H6ClNO/c10-9-4-1-6-5-7(12)2-3-8(6)11-9/h1-5,12H	C9H6ClNO	2-chloro-6-hydroxyquinoline	2-chloroquinolin-6-ol	179.60278	Oc1ccc2nc(Cl)ccc2c1	XANCOYIVTNZKOE-UHFFFAOYSA-N				beilstein	3840;	;patent	EP4870402;	;reaxys	3840;	;formula	C9H6ClNO
chebi:60777				3-deoxyglucosone		162.14060	3-deoxy-D-fructose	3-deoxy-D-erythro-hexos-2-ulose	3-deoxy-D-erythro-hexulose	ZGCHLOWZNKRZSN-NTSWFWBYSA-N	3-Deoxy-D-glucosone	3-deoxy-2-ketoglucose	3-deoxy-erythro-hexos-2-ulose	C6H10O5	[H]C(=O)C(=O)C[C@H](O)[C@H](O)CO	InChI=1S/C6H10O5/c7-2-4(9)1-5(10)6(11)3-8/h2,5-6,8,10-11H,1,3H2/t5-,6+/m0/s1	3-deoxy-D-erythro-hexosulose		chebi:23623		cas	4084-27-9;	;reaxys	2325947;	;formula	C6H10O5;	;pmid	9506998	8874829	11168980
chebi:92495				1-[2-[[(2,4-dichloroanilino)-oxomethyl]amino]-2-methyl-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester		430.326	WKGQAVHYVHTCRH-UHFFFAOYSA-N	C19H25Cl2N3O4	InChI=1S/C19H25Cl2N3O4/c1-4-28-16(25)12-7-9-24(10-8-12)17(26)19(2,3)23-18(27)22-15-6-5-13(20)11-14(15)21/h5-6,11-12H,4,7-10H2,1-3H3,(H2,22,23,27)	CCOC(=O)C1CCN(CC1)C(=O)C(C)(C)NC(=O)NC2=C(C=C(C=C2)Cl)Cl		chebi:51569		lincs	LSM-2619;	;formula	C19H25Cl2N3O4
chebi:39709				N-[(1S)-3-methyl-1-\{[(4S)-3-oxo-1-(pyridin-2-ylsulfonyl)azepan-4-yl]carbamoyl\}butyl]-1-benzofuran-2-carboxamide		N-[(1S)-3-methyl-1-{[(4S)-3-oxo-1-(pyridin-2-ylsulfonyl)azepan-4-yl]carbamoyl}butyl]-1-benzofuran-2-carboxamide	C26H30N4O6S	BENZOFURAN-2-CARBOXYLIC ACID {(S)-3-METHYL-1-[3-OXO-1-(PYRIDIN-2-YLSULFONYL)AZEPAN-4-YLCARBAMOYL]BUTYL}AMIDE	526.60576		chebi:29347	chebi:48100		pdbechem	2CA;	;formula	C26H30N4O6S
chebi:61194				2'-deoxyinosine 5'-phosphate(2-)		dIMP	330.19070	2'-deoxy-5'-O-phosphonatoinosine	InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1	PHNGFPPXDJJADG-RRKCRQDMSA-L	C10H11N4O7P	O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1nc[nH]c2=O				metacyc	DIMP;	;formula	C10H11N4O7P
chebi:102633				N-[(2S,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]cyclohexanecarboxamide		CCS(=O)(=O)NCC[C@H]1CC[C@@H]([C@H](O1)CO)NC(=O)C2CCCCC2	376.513	NFMKQITUWMOCLJ-OWCLPIDISA-N	C17H32N2O5S	InChI=1S/C17H32N2O5S/c1-2-25(22,23)18-11-10-14-8-9-15(16(12-20)24-14)19-17(21)13-6-4-3-5-7-13/h13-16,18,20H,2-12H2,1H3,(H,19,21)/t14-,15+,16-/m1/s1				lincs	LSM-13980;	;formula	C17H32N2O5S
chebi:68465				2,6-dihydroxybenzoic acid		C7H6O4	2,6-dihydroxybenzoic acid	gamma-Resorcylic acid	6-Hydroxysalicylic acid	OC(=O)c1c(O)cccc1O	InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)	AKEUNCKRJATALU-UHFFFAOYSA-N	154.12010		chebi:23778		wikipedia	2\,6-Dihydroxybenzoic_acid;	;cas	303-07-1;	;pdbechem	GRE;	;hmdb	HMDB13676;	;formula	C7H6O4;	;metacyc	CPD-8816;	;reaxys	2209755;	;pmid	22770225
chebi:51957				DY-652		InChI=1S/C41H52N2O12S3.2Na/c1-27-26-40(5,6)43(19-11-21-57(49,50)51)34-25-35-31(24-30(27)34)28(22-37(55-35)39(2,3)4)12-8-13-36-41(7,17-9-14-38(44)45)32-23-29(58(52,53)54)15-16-33(32)42(36)18-10-20-56(46,47)48;;/h8,12-13,15-16,22-26H,9-11,14,17-21H2,1-7H3,(H3-,44,45,46,47,48,49,50,51,52,53,54);;/q;2*+1/p-2	905.01600	disodium 2-{3-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	C41H50N2Na2O12S3	[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O	ZTDAPASWUWUEOE-UHFFFAOYSA-L				formula	C41H50N2Na2O12S3
chebi:66005				N(2)-methylharmine		226.27380	7-methoxy-1,2-dimethyl-2H-beta-carboline	7-methoxy-1,2-dimethyl-2H-pyrido[3,4-b]indole	C14H14N2O	SNPOLGTUMADPOR-UHFFFAOYSA-N	InChI=1S/C14H14N2O/c1-9-14-12(6-7-16(9)2)11-5-4-10(17-3)8-13(11)15-14/h4-8H,1-3H3	COc1ccc2c(c1)nc1c(C)n(C)ccc21		chebi:35618		cas	6519-18-2;	;reaxys	15521;	;formula	C14H14N2O;	;pmid	11473435
chebi:123266				N-[(3,5-dimethoxyanilino)-sulfanylidenemethyl]-3-phenylpropanamide		InChI=1S/C18H20N2O3S/c1-22-15-10-14(11-16(12-15)23-2)19-18(24)20-17(21)9-8-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H2,19,20,21,24)	C18H20N2O3S	PUHTZCALJKETCU-UHFFFAOYSA-N	344.430	COC1=CC(=CC(=C1)NC(=S)NC(=O)CCC2=CC=CC=C2)OC				lincs	LSM-34708;	;formula	C18H20N2O3S
chebi:2438				acrophylline		GARIOWCJZYSSOE-UHFFFAOYSA-N	InChI=1S/C17H17NO3/c1-11(2)6-8-18-15-10-12(20-3)4-5-13(15)16(19)14-7-9-21-17(14)18/h4-7,9-10H,8H2,1-3H3	283.32182	COc1ccc2c(c1)n(CC=C(C)C)c1occc1c2=O	7-methoxy-9-(3-methylbut-2-enyl)furo[2,3-b]quinolin-4(9H)-one	Acrophylline	C17H17NO3		chebi:35618		kegg	C10634;	;formula	C17H17NO3;	;cas	18904-40-0;	;pmid	5640105	7760067;	;knapsack	C00002131;	;reaxys	550718
chebi:77367				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo		2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-(5R)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->5)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-L-erythro-hex-2-ulopyranosonic acid	1638.37970	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)CC(O)(O[C@@H]3[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-D-manno-oct-2-ulopyranosonic acid	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->4)-[alpha-D-GlcNAc-(1->2)-3-PEA-L-alpha-D-Hep-(1->3)]-L-alpha-D-Hep-(1->5)-Kdo	N-acetyl-alpha-D-glucosaminyl-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptosyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->4)]-L-glycero-alpha-D-manno-heptosyl-(1->5)-3-deoxy-D-manno-oct-2-ulosonic acid	PKRDBMVPRFCOMS-XAWFYVQMSA-N	InChI=1S/C58H100N3O48P/c1-14(70)60-25-30(79)27(76)20(9-65)94-50(25)107-49-47(109-110(91,92)93-4-3-59)36(85)39(17(73)6-62)99-56(49)105-46-38(87)55(100-40-16(72)5-58(90,57(88)89)108-42(40)19(75)8-64)101-41(18(74)7-63)48(46)106-53-35(84)33(82)44(24(13-69)98-53)103-54-37(86)45(29(78)22(11-67)96-54)104-51-26(61-15(2)71)31(80)43(23(12-68)97-51)102-52-34(83)32(81)28(77)21(10-66)95-52/h16-56,62-69,72-87,90H,3-13,59H2,1-2H3,(H,60,70)(H,61,71)(H,88,89)(H,91,92)/t16-,17+,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38+,39-,40-,41-,42-,43-,44-,45+,46-,47+,48-,49+,50-,51+,52+,53+,54+,55+,56-,58?/m1/s1	C58H100N3O48P				pmid	24013955;	;formula	C58H100N3O48P
chebi:533015				3,3',5-triiodo-L-thyronine zwitterion		C15H12I3NO4	InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1	[NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O	3,3',5-triiodo-L-thyronine	AUYYCJSJGJYCDS-LBPRGKRZSA-N	650.97350	(S)-2-Amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]-propionic acid	(2S)-2-azaniumyl-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate				metacyc	CPD-10813;	;formula	C15H12I3NO4
chebi:107499				(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methoxyphenyl)methanone		294.309	InChI=1S/C16H14N4O2/c1-22-13-10-6-5-9-12(13)15(21)20-16(17)18-14(19-20)11-7-3-2-4-8-11/h2-10H,1H3,(H2,17,18,19)	XFOFNRPAKUBICP-UHFFFAOYSA-N	C16H14N4O2	COC1=CC=CC=C1C(=O)N2C(=NC(=N2)C3=CC=CC=C3)N				lincs	LSM-18854;	;formula	C16H14N4O2
chebi:79402				Glycyrrhizinate dipotassium		[K+].[K+].C[C@]12CC[C@@](C)(C[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)CC[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)C([O-])=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(O)=O	BIVBRWYINDPWKA-VLQRKCJKSA-L	Dipotassium glycyrrhizate	C42H60K2O16	InChI=1S/C42H62O16.2K/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);;/q;2*+1/p-2/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;;/m0../s1	Dipotassium (3beta,20beta)-20-carboxy-11-oxo-30-norlean-12-en-3-yl-2-O-beta-D-gucopyranuronosyl-alpha-D-glucopyranosiduronate	899.11280				cas	68797-35-3;	;kegg	C14049	D02264;	;formula	C42H60K2O16
chebi:50301				terpentecin		C20H28O6	InChI=1S/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,16,22,24H,5,7-8,10H2,1-4H3/t12-,13+,14-,16-,18-,19-,20+/m1/s1	ISTOHHFNKVUOKP-BRUMOIPRSA-N	[H][C@@]12CCC=C(C)[C@@]1(C)C(=O)[C@H](O)[C@@H](C)[C@@]2(C)C[C@@H](O)[C@@]1(CO1)C(=O)C=O	[(2S)-2-{(1R)-1-hydroxy-2-[(1S,2S,3R,4aS,8aS)-3-hydroxy-1,2,4a,5-tetramethyl-4-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}oxiran-2-yl](oxo)acetaldehyde	364.43272				cas	100440-25-3;	;formula	C20H28O6
chebi:114238				(3aR,4S,9aR,9bS)-N-(4-chlorophenyl)-2-(4-fluorophenyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[1,2]pyrrolo[3,5-b]pyridazine-4-carboxamide		C22H16ClFN4O3	C1=C[C@@H]2[C@@H]3[C@H]([C@H](N2N=C1)C(=O)NC4=CC=C(C=C4)Cl)C(=O)N(C3=O)C5=CC=C(C=C5)F	438.840	FQVXJUPZAGDTDC-MKXGPGLRSA-N	InChI=1S/C22H16ClFN4O3/c23-12-3-7-14(8-4-12)26-20(29)19-18-17(16-2-1-11-25-28(16)19)21(30)27(22(18)31)15-9-5-13(24)6-10-15/h1-11,16-19H,(H,26,29)/t16-,17-,18-,19+/m1/s1		chebi:22475		lincs	LSM-25699;	;formula	C22H16ClFN4O3
chebi:39468				1,2,3-thiadiazole		UGUHFDPGDQDVGX-UHFFFAOYSA-N	1,2,3-thiadiazole	86.11676	c1csnn1	InChI=1S/C2H2N2S/c1-2-5-4-3-1/h1-2H	C2H2N2S		chebi:39467		beilstein	104769;	;cas	288-48-2;	;formula	C2H2N2S
chebi:62645				cholesteryl 6-O-oleoyl-beta-D-glucoside		cholest-5-en-3beta-yl 6-O-[(9Z)-octadec-9-enoyl]-beta-D-glucopyranoside	cholest-5-en-3beta-yl 6-O-[(9Z)-octadec-9-enoyl]-beta-D-glucoside	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C	cholesteryl 6-O-oleoyl-beta-D-glucopyranoside	813.24020	ACGlc C18:1	cholest-5-en-3beta-yl 6-O-oleoyl-beta-D-glucopyranoside	cholest-5-en-3beta-yl 6-O-oleoyl-beta-D-glucoside	DDMRUBMQFNAWDK-DYLYUVJGSA-N	C51H88O7	InChI=1S/C51H88O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-45(52)56-35-44-46(53)47(54)48(55)49(58-44)57-39-30-32-50(5)38(34-39)26-27-40-42-29-28-41(37(4)24-22-23-36(2)3)51(42,6)33-31-43(40)50/h14-15,26,36-37,39-44,46-49,53-55H,7-13,16-25,27-35H2,1-6H3/b15-14-/t37-,39+,40+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1		chebi:62646		pmid	19307181;	;formula	C51H88O7
chebi:115117				2-(4-nitrophenoxy)-1-[4-(4-phenyl-1-phthalazinyl)-1-piperazinyl]ethanone		469.493	InChI=1S/C26H23N5O4/c32-24(18-35-21-12-10-20(11-13-21)31(33)34)29-14-16-30(17-15-29)26-23-9-5-4-8-22(23)25(27-28-26)19-6-2-1-3-7-19/h1-13H,14-18H2	PVJUCSOYEJNSRU-UHFFFAOYSA-N	C1CN(CCN1C2=NN=C(C3=CC=CC=C32)C4=CC=CC=C4)C(=O)COC5=CC=C(C=C5)[N+](=O)[O-]	C26H23N5O4				lincs	LSM-26578;	;formula	C26H23N5O4
chebi:113241				2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]thio]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide		C18H16N6OS2	InChI=1S/C18H16N6OS2/c1-2-15-23-24-18(27-15)22-14(25)10-26-16-8-7-11(9-19-16)17-20-12-5-3-4-6-13(12)21-17/h3-9H,2,10H2,1H3,(H,20,21)(H,22,24,25)	XNFITKQJNDDRLR-UHFFFAOYSA-N	CCC1=NN=C(S1)NC(=O)CSC2=NC=C(C=C2)C3=NC4=CC=CC=C4N3	396.492				lincs	LSM-24652;	;formula	C18H16N6OS2
chebi:95813				(2R)-2-[(4S,5S)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		HVNBSBCCDAKDPU-BPYKYCOYSA-N	InChI=1S/C26H36N4O4S/c1-20-16-30(21(2)19-31)35(32,33)26-9-8-22(7-6-14-28(3)4)15-24(26)34-25(20)18-29(5)17-23-10-12-27-13-11-23/h8-13,15,20-21,25,31H,14,16-19H2,1-5H3/t20-,21+,25+/m0/s1	500.656	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	C26H36N4O4S		chebi:35618		lincs	LSM-7192;	;formula	C26H36N4O4S
chebi:97944				2-[(2R,4aS,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide		VOOHCFNIWPJMMM-LMNJBCLMSA-N	C23H33N3O6S	479.592	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)NC4CCCCC4	InChI=1S/C23H33N3O6S/c1-26-19-10-9-17(13-22(27)24-15-6-4-3-5-7-15)32-21(19)14-31-20-11-8-16(25-33(2,29)30)12-18(20)23(26)28/h8,11-12,15,17,19,21,25H,3-7,9-10,13-14H2,1-2H3,(H,24,27)/t17-,19+,21+/m1/s1		chebi:35358		lincs	LSM-9323;	;formula	C23H33N3O6S
chebi:97045				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		509.621	InChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)9-6-10-28-19(12-24-25-28)16-34-22(17)14-26(3)35(31,32)21-8-5-7-20(11-21)33-4/h5,7-8,11-12,17-18,22,29H,6,9-10,13-16H2,1-4H3/t17-,18-,22-/m0/s1	IZYFSJYDPLTURU-SPEDKVCISA-N	C23H35N5O6S	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)[C@@H](C)CO		chebi:24995		lincs	LSM-8424;	;formula	C23H35N5O6S
chebi:79505				3beta-Fluoro-5beta-pregnan-20-one		320.48450	C21H33FO	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](F)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C21H33FO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1	QJXBAUPOZIECOH-GRWISUQFSA-N				kegg	C14981;	;formula	C21H33FO
chebi:73314				Ala-Ala-Asp-Asp		C14H22N4O9	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O	InChI=1S/C14H22N4O9/c1-5(15)11(23)16-6(2)12(24)17-7(3-9(19)20)13(25)18-8(14(26)27)4-10(21)22/h5-8H,3-4,15H2,1-2H3,(H,16,23)(H,17,24)(H,18,25)(H,19,20)(H,21,22)(H,26,27)/t5-,6-,7-,8-/m0/s1	L-alanyl-L-alanyl-L-alpha-aspartyl-L-aspartic acid	AADD	A-A-D-D	390.34590	YHOPXCAOTRUGLV-XAMCCFCMSA-N	L-Ala-L-Ala-L-Asp-L-Asp		chebi:48030		reaxys	4890080;	;formula	C14H22N4O9
chebi:126770				(2R)-2-[(4S,5S)-4-methyl-8-(4-methylphenyl)-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		WRHFXLCLBRMKRM-DCLXLUIPSA-N	InChI=1S/C25H36N2O4S/c1-6-13-26(5)16-24-19(3)15-27(20(4)17-28)32(29,30)25-12-11-22(14-23(25)31-24)21-9-7-18(2)8-10-21/h7-12,14,19-20,24,28H,6,13,15-17H2,1-5H3/t19-,20+,24+/m0/s1	C25H36N2O4S	460.631	CCCN(C)C[C@@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=C(C=C3)C)[C@H](C)CO)C				lincs	LSM-38333;	;formula	C25H36N2O4S
chebi:76530				sn-glycero-3-monophosphate(2-)		C3H5O6PR2	glycerophosphate(2-)	[O-]P([O-])(=O)OC[C@@H](CO[*])O[*]	sn-glycero-3-phosphate(2-)	Glycerophosphate		chebi:78185	chebi:62643		formula	C3H5O6PR2
chebi:55451				lipoyl-AMP		C18H26N5O8PS2	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)CCCCC2CCSS2)[C@@H](O)[C@H]1O	535.53200	5'-O-[{[5-(1,2-dithiolan-3-yl)pentanoyl]oxy}(hydroxy)phosphoryl]adenosine	InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/t10?,11-,14-,15-,18-/m1/s1	QWEGOCJRZOKSOE-NLJBGGCZSA-N	Lipoyl-AMP		chebi:37021		beilstein	72564;	;pdbechem	LAQ;	;kegg	C16238;	;formula	C18H26N5O8PS2
chebi:49701		chebi:49700	chebi:37235		lanthanum(3+)		La	lanthanum(III) cation	CZMAIROVPAYCMU-UHFFFAOYSA-N	[La+3]	LANTHANUM (III) ION	lanthanum(3+) ion	lanthanum(3+)	138.90550	La(3+)	InChI=1S/La/q+3				cas	16096-89-2;	;pdbechem	LA;	;gmelin	16004;	;formula	La	138.90550
chebi:114399				2-fluorobenzoic acid (4-methoxycarbonylphenyl) ester		BNRUUYWMOMILPF-UHFFFAOYSA-N	InChI=1S/C15H11FO4/c1-19-14(17)10-6-8-11(9-7-10)20-15(18)12-4-2-3-5-13(12)16/h2-9H,1H3	274.244	C15H11FO4	COC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2F				lincs	LSM-25859;	;formula	C15H11FO4
chebi:105262				2-methyl-3-[(2-methyl-1H-indol-3-yl)-(2-pyridinyl)methyl]-1H-indole		CC1=C(C2=CC=CC=C2N1)C(C3=CC=CC=N3)C4=C(NC5=CC=CC=C54)C	351.445	InChI=1S/C24H21N3/c1-15-22(17-9-3-5-11-19(17)26-15)24(21-13-7-8-14-25-21)23-16(2)27-20-12-6-4-10-18(20)23/h3-14,24,26-27H,1-2H3	C24H21N3	ZXPPRPGYRMWKNG-UHFFFAOYSA-N				lincs	LSM-16625;	;formula	C24H21N3
chebi:36117				isochromene		isochromene	C9H8O				formula	C9H8O
chebi:70092				1-[(2E,4E)-2,4-decadienoyl]pyrrolidine		InChI=1S/C14H23NO/c1-2-3-4-5-6-7-8-11-14(16)15-12-9-10-13-15/h6-8,11H,2-5,9-10,12-13H2,1H3/b7-6+,11-8+	221.33850	C14H23NO	BFZBGTMIBOQWBA-HRCSPUOPSA-N	CCCCC\\C=C\\C=C\\C(=O)N1CCCC1				pmid	21158422;	;formula	C14H23NO
chebi:74078				Ile-Ser		C9H18N2O4	CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(O)=O	218.25020	isoleucylserine	TWVKGYNQQAUNRN-ACZMJKKPSA-N	L-isoleucyl-L-serine	InChI=1S/C9H18N2O4/c1-3-5(2)7(10)8(13)11-6(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6-,7-/m0/s1	L-Ile-L-Ser	IS	Isoleucyl-Serine		chebi:46761		hmdb	HMDB28916;	;reaxys	9403139;	;formula	C9H18N2O4
chebi:100578				N-[(1R,3R,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C29H29N3O5	499.559	C1CN(CC2=CC=CC=C21)C(=O)C[C@H]3C[C@@H]4[C@H]([C@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)C6=CN=CC=C6	AAXDVORIQTTZBB-UQCMEGJUSA-N	InChI=1S/C29H29N3O5/c33-17-26-28-24(13-22(36-26)14-27(34)32-11-9-18-4-1-2-5-20(18)16-32)23-12-21(7-8-25(23)37-28)31-29(35)19-6-3-10-30-15-19/h1-8,10,12,15,22,24,26,28,33H,9,11,13-14,16-17H2,(H,31,35)/t22-,24+,26-,28-/m1/s1				lincs	LSM-11952;	;formula	C29H29N3O5
chebi:27589		chebi:26268	chebi:8447		procyanidin B4		XFZJEEAOWLFHDH-VUGKQVTMSA-N	InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29-/m1/s1	O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	catechin-(4alpha->8)-epicatechin	(2R,2'R,3S,3'R,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol	C30H26O12	Procyanidin B4	578.52020				wikipedia	Procyanidin_B4;	;kegg	C10238;	;hmdb	HMDB13690;	;formula	C30H26O12;	;lipid_maps_instance	LMPK12030004;	;cas	29106-51-2;	;patent	WO2010021935	US2010047372;	;pmid	17638329	22253995	22320845	17851427;	;knapsack	C00002935;	;reaxys	3647174
chebi:3688				chrysophanol 8-O-beta-D-glucoside		C21H20O9	Chrysophanol 8-O-beta-D-glucoside	Chrysophanol 8-glucoside	Cc1cc(O)c2C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3C(=O)c2c1	416.37810	WMMOMSNMMDMSRB-JNHRPPPUSA-N	8-(beta-D-glucopyranosyloxy)-1-hydroxy-3-methyl-9,10-anthraquinone	8-hydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl beta-D-glucopyranoside	InChI=1S/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1		chebi:22798	chebi:37483		beilstein	59734;	;kegg	C10316;	;formula	C21H20O9;	;lipid_maps_instance	LMPK13040007;	;cas	13241-28-6;	;knapsack	C00002807
chebi:34479				7,8-dihydro-7-hydroxy-8S-glutathionylbenzo[a]pyrene		C30H29N3O7S	L-gamma-glutamyl-S-(7-hydroxy-7,8-dihydrobenzo[pqr]tetraphen-8-yl)-L-cysteinylglycine	InChI=1S/C30H29N3O7S/c31-21(30(39)40)9-11-24(34)33-22(29(38)32-13-25(35)36)14-41-23-10-8-18-19-7-6-16-3-1-2-15-4-5-17(27(19)26(15)16)12-20(18)28(23)37/h1-8,10,12,21-23,28,37H,9,11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/t21-,22-,23?,28?/m0/s1	575.63200	N[C@@H](CCC(=O)N[C@@H](CSC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O)C(=O)NCC(O)=O)C(O)=O	7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene	GODDWIDSELPRPA-QMIJOYDGSA-N				kegg	C14856;	;formula	C30H29N3O7S
chebi:109909				1-[[(2S,3S)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea		RGYLHRJGNKTVCX-OREGWCPLSA-N	InChI=1S/C30H38N4O4/c1-21-18-34(22(2)20-35)29(36)26-16-24(15-14-23-10-6-4-7-11-23)17-31-28(26)38-27(21)19-33(3)30(37)32-25-12-8-5-9-13-25/h5,8-9,12-13,16-17,21-23,27,35H,4,6-7,10-11,18-20H2,1-3H3,(H,32,37)/t21-,22+,27+/m0/s1	C30H38N4O4	518.648	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO				lincs	LSM-21336;	;formula	C30H38N4O4
chebi:113574				(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		483.601	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	C27H37N3O5	VAKWQMKHOINUIK-MVYHEMRASA-N	InChI=1S/C27H37N3O5/c1-18-13-30(19(2)16-31)27(32)12-21-11-22(28(3)4)7-9-23(21)35-26(18)15-29(5)14-20-6-8-24-25(10-20)34-17-33-24/h6-11,18-19,26,31H,12-17H2,1-5H3/t18-,19+,26+/m1/s1				lincs	LSM-25006;	;formula	C27H37N3O5
chebi:30381				tris(ethane-1,2-diamine)nickel(2+)		UREWEEKALSAYFG-UHFFFAOYSA-N	tris(ethane-1,2-diamine)nickel(II)	tris(ethane-1,2-diamine)nickel(2+)	C6H24N6Ni	[Ni(en)3](2+)	InChI=1S/3C2H8N2.Ni/c3*3-1-2-4;/h3*1-4H2;/q;;;+2	238.98860	[H][N]1([H])CC[N]([H])([H])[Ni++]1123[N]([H])([H])CC[N]1([H])[H].[H][N]2([H])CC[N]3([H])[H]	[NiEn3](2+)				gmelin	218454;	;formula	C6H24N6Ni;	;molbase	269
chebi:97838				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		CN1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	509.552	WXTNJIBEBHTDAA-FNVZBELISA-N	InChI=1S/C27H31N3O7/c1-29-6-8-30(9-7-29)25(32)13-18-12-20-19-11-17(3-5-21(19)37-26(20)24(14-31)36-18)28-27(33)16-2-4-22-23(10-16)35-15-34-22/h2-5,10-11,18,20,24,26,31H,6-9,12-15H2,1H3,(H,28,33)/t18-,20-,24-,26+/m1/s1	C27H31N3O7				lincs	LSM-9217;	;formula	C27H31N3O7
chebi:103966				(1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-2-benzopyran-5,6-diol		InChI=1S/C16H17NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h1-7,14-15,18-19H,8-9,17H2/t14-,15-/m0/s1	SUHGRZPINGKYNV-GJZGRUSLSA-N	C1[C@H](O[C@H](C2=C1C(=C(C=C2)O)O)CN)C3=CC=CC=C3	271.312	C16H17NO3				lincs	LSM-15319;	;formula	C16H17NO3
chebi:41476				1-methylcyclopentanecarboxylic acid		128.16898	CC1(CCCC1)C(O)=O	C7H12O2	1-METHYL-1-CARBOXY-CYCLOPENTANE	1-methylcyclopentanecarboxylic acid	InChI=1S/C7H12O2/c1-7(6(8)9)4-2-3-5-7/h2-5H2,1H3,(H,8,9)	MNIBBVOEXUQHFF-UHFFFAOYSA-N				cas	5217-05-0;	;beilstein	2205446;	;pdbechem	CCM;	;formula	C7H12O2
chebi:120858				4,5-dichloro-2-methyl-1-(2-phenoxyethyl)imidazole		C12H12Cl2N2O	WWJNZYHTONLIKX-UHFFFAOYSA-N	271.143	CC1=NC(=C(N1CCOC2=CC=CC=C2)Cl)Cl	InChI=1S/C12H12Cl2N2O/c1-9-15-11(13)12(14)16(9)7-8-17-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3				lincs	LSM-32301;	;formula	C12H12Cl2N2O
chebi:62197				S-[(2E,6E)-farnesyl]-L-cysteine		S-farnesylcysteine	S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-L-cysteine	S-(E,E)-farnesyl-L-cysteine	C18H31NO2S	S-(trans,trans)-farnesyl-L-cysteine	(2R)-2-amino-3-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]sulfanyl}propanoic acid	S-(2-trans,6-trans)-farnesyl-L-cysteine	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CSC[C@H](N)C(O)=O	325.50900	S-all-trans-farnesylcysteine	(2E,6E)-farnesyl-L-cysteine	InChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21)/b15-9+,16-11+/t17-/m0/s1	trans,trans-farnesyl-L-cysteine	trans-farnesyl-L-cysteine	SYSLNQMKLROGCL-BCYUYYMPSA-N	S-trans,trans-farnesylcysteine	(E,E)-farnesyl-L-cysteine	2-trans-6-trans-farnesylcysteine		chebi:22043		cas	68000-92-0;	;pmid	17425716;	;metacyc	CPD-12581;	;formula	C18H31NO2S;	;reaxys	2656458
chebi:116754				acetic acid [2-[2-(2-acetyloxy-5-methoxy-3-nitrophenyl)ethenyl]-4-quinolinyl] ester		InChI=1S/C22H18N2O7/c1-13(25)30-21-11-16(23-19-7-5-4-6-18(19)21)9-8-15-10-17(29-3)12-20(24(27)28)22(15)31-14(2)26/h4-12H,1-3H3	422.388	C22H18N2O7	CC(=O)OC1=CC(=NC2=CC=CC=C21)C=CC3=CC(=CC(=C3OC(=O)C)[N+](=O)[O-])OC	ULCXTEUAQBVMFX-UHFFFAOYSA-N		chebi:35618		lincs	LSM-28206;	;formula	C22H18N2O7
chebi:112914				N'-[(2-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2-[(8-methoxy-2-methyl-4-quinolinyl)thio]acetohydrazide		InChI=1S/C20H19N3O4S/c1-12-8-18(15-4-3-5-17(27-2)20(15)22-12)28-11-19(26)23-21-10-13-6-7-14(24)9-16(13)25/h3-10,21,25H,11H2,1-2H3,(H,23,26)	CC1=NC2=C(C=CC=C2OC)C(=C1)SCC(=O)NNC=C3C=CC(=O)C=C3O	MULVKNJHJZRKCL-UHFFFAOYSA-N	C20H19N3O4S	397.449				lincs	LSM-24324;	;formula	C20H19N3O4S
chebi:36411				Lambda-tris(1,10-phenanthroline)ruthenium(2+)		C36H24N6Ru	Lambda-[Ru(phen)3](2+)	(+)-tris(1,10-phenanthroline)ruthenium(II)	ASAYKRGNWRXMKP-UHFFFAOYSA-N	Lambda-tris(1,10-phenanthroline-kappa(2)N(1),N(10))ruthenium(2+)	InChI=1S/3C12H8N2.Ru/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*1-8H;/q;;;+2	C1=Cc2ccc3C=CC=[N]4c3c2[N](=C1)[Ru++]4123[N]4=CC=Cc5ccc6C=CC=[N]1c6c45.C1=Cc4ccc5C=CC=[N]2c5c4[N]3=C1	641.68620		chebi:36409		cas	19368-51-5;	;gmelin	106395;	;formula	C36H24N6Ru
chebi:79165				(2E)-13-hydroxytridec-2-enoic acid		VCQPBSIAFYGMDJ-PKNBQFBNSA-N	InChI=1S/C13H24O3/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h9,11,14H,1-8,10,12H2,(H,15,16)/b11-9+	(2E)-13-hydroxytridec-2-enoic acid	OCCCCCCCCCC\\C=C\\C(O)=O	C13H24O3	228.32790		chebi:15904	chebi:79020	chebi:10615	chebi:131869	chebi:59202		reaxys	8421029;	;formula	C13H24O3
chebi:125783				[(1S,2aR,8bR)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(4-oxanyl)methanone		C1COCCC1C(=O)N2C[C@H]3[C@H]([C@H](N3CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C52	426.937	InChI=1S/C24H27ClN2O3/c25-18-7-5-16(6-8-18)13-26-21-14-27(24(29)17-9-11-30-12-10-17)20-4-2-1-3-19(20)23(21)22(26)15-28/h1-8,17,21-23,28H,9-15H2/t21-,22+,23+/m0/s1	KGAZZJOVSJKWCZ-YTFSRNRJSA-N	C24H27ClN2O3				lincs	LSM-37352;	;formula	C24H27ClN2O3
chebi:15935		chebi:12572	chebi:21537	chebi:7139		N-acetyl-D-glucosaminylphosphatidylinositol		N-acetyl-D-glucosaminylphosphatidylinositols	N-Acetyl-D-glucosaminylphosphatidylinositol	C19H30NO18PR2	6-(N-Acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol	591.412		chebi:52572		kegg	C01288;	;formula	C19H30NO18PR2
chebi:98397				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F	SYQUHMCSVCULSJ-UKEKDYKDSA-N	585.572	InChI=1S/C30H30F3N3O6/c1-40-24-5-3-2-4-17(24)15-34-27(38)14-21-13-23-22-12-20(10-11-25(22)42-28(23)26(16-37)41-21)36-29(39)35-19-8-6-18(7-9-19)30(31,32)33/h2-12,21,23,26,28,37H,13-16H2,1H3,(H,34,38)(H2,35,36,39)/t21-,23+,26-,28-/m0/s1	C30H30F3N3O6				lincs	LSM-9776;	;formula	C30H30F3N3O6
chebi:72507				sphingomyelin 30:3		C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	SM(30:3)	C35H67N2O6P	SM 30:3	642.4736432	sphingomyelin(30:3)		chebi:64583		formula	C35H67N2O6P
chebi:74087				(9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA(4-)		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(9Z,12Z,15Z,18Z)-tetracosatetraenoyl-coenzyme A(4-)	InChI=1S/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4-7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1	C45H70N7O17P3S	(9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] diphosphate}	OKOXEYTYHDPTEW-GJYKHRJNSA-J	1106.06000		chebi:77330		formula	C45H70N7O17P3S
chebi:49135				2-deoxy-2-fluoro-aldehydo-D-glucose		[H]C(=O)[C@H](F)[C@@H](O)[C@H](O)[C@H](O)CO	182.14694	2-deoxy-2-fluoro-aldehydo-D-glucose	AOYNUTHNTBLRMT-SLPGGIOYSA-N	InChI=1S/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4+,5+,6+/m0/s1	C6H11FO5	(2R,3S,4R,5R)-2-fluoro-3,4,5,6-tetrahydroxyhexanal		chebi:17478	chebi:49137		beilstein	5732367;	;formula	C6H11FO5
chebi:69071				daibulactone B, (rel)-		C15H16O5	276.28450	InChI=1S/C15H16O5/c1-15-5-11-13(9(6-16)7-18-11)10-4-8(14(17)19-10)2-3-12(15)20-15/h4,7,10,12,16H,2-3,5-6H2,1H3/t10-,12-,15-/m1/s1	[H][C@@]12CCC3=C[C@@]([H])(OC3=O)c3c(CO)coc3C[C@@]1(C)O2	ZPKVSOBSXNUENY-IXPVHAAZSA-N		chebi:50523		pmid	22148193;	;formula	C15H16O5
chebi:90294				triacylglycerol 42:1		TAG(42:1)	C(C(OC(*)=O)COC(=O)*)OC(=O)*	triacylglycerol(42:1)	C45H84O6	TG(42:1)	721.1449		chebi:17855		formula	C45H84O6
chebi:71115				N-(2-hydroxyhenicosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		CCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	N-(2-hydroxyheneicosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine	QLUAQQQJKLZOCT-LSYCBJLYSA-N	InChI=1S/C44H87NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-37(48)43(53)45-35(33-54-44-42(52)41(51)40(50)38(32-46)55-44)39(49)36(47)30-27-24-21-19-18-20-23-26-29-34(2)3/h34-42,44,46-52H,4-33H2,1-3H3,(H,45,53)/t35-,36+,37?,38+,39-,40+,41-,42+,44+/m0/s1	790.16230	C44H87NO10	1-O-beta-D-glucosyl-4-hydroxy-N-(2-hydroxyhenicosanoyl)-15-methylhexadecasphinganine	1-O-beta-D-glucosyl-4-hydroxy-N-(2-hydroxyheneicosanoyl)-15-methylhexadecasphinganine		chebi:70814		formula	C44H87NO10
chebi:58482				(RS)-norcoclaurinium		272.31900	6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinolinium	Oc1ccc(CC2[NH2+]CCc3cc(O)c(O)cc23)cc1	WZRCQWQRFZITDX-UHFFFAOYSA-O	C16H18NO3	(RS)-norcoclaurinium cation	InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1				formula	C16H18NO3
chebi:5819				hydroxyzine hydrochloride		Hydroxyzine dihydrochloride	[H+].[H+].[Cl-].[Cl-].OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1	447.82534	InChI=1S/C21H27ClN2O2.2ClH/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25;;/h1-9,21,25H,10-17H2;2*1H	Hydroxyzine HCl	C21H27ClN2O2.2HCl	ANOMHKZSQFYSBR-UHFFFAOYSA-N	Atarax	C21H29Cl3N2O2				cas	2192-20-3;	;drugbank	DB00557;	;kegg	D00672;	;beilstein	3797994;	;formula	C21H27ClN2O2.2HCl	C21H29Cl3N2O2
chebi:117787				N-[(3R,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		InChI=1S/C31H45N3O8S/c1-21-16-34(22(2)19-35)31(36)26-15-25(32-43(5,37)38)10-12-27(26)42-23(3)8-6-7-13-39-30(21)18-33(4)17-24-9-11-28-29(14-24)41-20-40-28/h9-12,14-15,21-23,30,32,35H,6-8,13,16-20H2,1-5H3/t21-,22+,23-,30-/m1/s1	C31H45N3O8S	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	619.772	KQLDLPDWVHVVHP-UAXFNLPOSA-N		chebi:24995		lincs	LSM-29236;	;formula	C31H45N3O8S
chebi:80014				Myxothiazol Z		InChI=1S/C26H34N2O4S2/c1-17(2)10-8-9-11-18(3)25-28-21(16-34-25)26-27-20(15-33-26)12-13-22(30-5)19(4)23(31-6)14-24(29)32-7/h8-19,22H,1-7H3/b10-8+,11-9+,13-12+,23-14+/t18-,19+,22-/m0/s1	502.68900	DGZAJIFGFBNYNY-RRHUCLDSSA-N	CO[C@@H](\\C=C\\c1csc(n1)-c1csc(n1)[C@@H](C)\\C=C\\C=C\\C(C)C)[C@@H](C)C(\\OC)=C/C(=O)OC	C26H34N2O4S2				kegg	C15675;	;knapsack	C00028430;	;formula	C26H34N2O4S2
chebi:91187				ZM 323881(1+)		ZM-323881(1+)	376.404	ZM323881(1+)	C1(O)=C(C=C(C(=C1)[NH2+]C=2N=CN=C3C2C=CC(=C3)OCC4=CC=CC=C4)F)C	7-(benzyloxy)-N-(2-fluoro-5-hydroxy-4-methylphenyl)quinazolin-4-aminium	InChI=1S/C22H18FN3O2/c1-14-9-18(23)20(11-21(14)27)26-22-17-8-7-16(10-19(17)24-13-25-22)28-12-15-5-3-2-4-6-15/h2-11,13,27H,12H2,1H3,(H,24,25,26)/p+1	C22H19FN3O2	NVBNDZZLJRYRPD-UHFFFAOYSA-O				formula	C22H19FN3O2
chebi:91867				LSM-1793		InChI=1S/C26H26N2O3/c1-14(2)13-28-10-9-25-21-15-7-8-19(29)23(21)31-24(25)22-17(12-26(25,30)20(28)11-15)16-5-3-4-6-18(16)27-22/h3-8,20,24,27,29-30H,1,9-13H2,2H3/t20?,24-,25-,26+/m0/s1	C26H26N2O3	414.497	ZFMVWAWSKLAVOE-OOGIKFLQSA-N	CC(=C)CN1CC[C@]23[C@@H]4C5=C(C[C@]2(C1CC6=C3C(=C(C=C6)O)O4)O)C7=CC=CC=C7N5				lincs	LSM-1793;	;formula	C26H26N2O3
chebi:104443				4-fluoro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@@H]1C)C)OC)C	InChI=1S/C27H36FN3O4/c1-6-13-31-15-18(2)25(34-5)16-30(4)27(33)23-12-11-22(14-24(23)35-17-19(31)3)29-26(32)20-7-9-21(28)10-8-20/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H,29,32)/t18-,19+,25-/m1/s1	C27H36FN3O4	QPDYUGYUVJBCGY-HHJKRLRDSA-N	485.592		chebi:24995		lincs	LSM-15807;	;formula	C27H36FN3O4
chebi:81337				cirsimaritin		InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3	COc1cc2oc(cc(=O)c2c(O)c1OC)-c1ccc(O)cc1	ZIIAJIWLQUVGHB-UHFFFAOYSA-N	314.28950	Scrophulein	7-Methylcapillarisin	5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one	4',5-dihydroxy-6,7-dimethoxyflavone	C17H14O6		chebi:23798		kegg	C17785;	;formula	C17H14O6;	;lipid_maps_instance	LMPK12111163;	;cas	6601-62-3;	;pmid	25537192	25903150;	;reaxys	1296636
chebi:84248				pentan-3-amine		pentan-3-amine	1-ethylpropylamine	3-aminopentane	N-(diethylmethyl)amine	87.16340	InChI=1S/C5H13N/c1-3-5(6)4-2/h5H,3-4,6H2,1-2H3	C5H13N	diethylmethylamine	3-pentylamine	CCC(N)CC	PQPFFKCJENSZKL-UHFFFAOYSA-N		chebi:17062		cas	616-24-0;	;reaxys	635658;	;formula	C5H13N;	;pmid	25518943
chebi:130076				(8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		C29H37N3O3	KWABQMVVYZLQHG-HZFUHODCSA-N	InChI=1S/C29H37N3O3/c1-21(2)7-6-8-22-9-11-23(12-10-22)28-26-19-31(17-4-5-18-32(26)27(28)20-33)29(34)30-24-13-15-25(35-3)16-14-24/h9-16,21,26-28,33H,4-5,7,17-20H2,1-3H3,(H,30,34)/t26-,27-,28+/m0/s1	475.623	CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=C(C=C4)OC				lincs	LSM-41626;	;formula	C29H37N3O3
chebi:124801				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		557.628	YVPPWHBSXPUNSW-XFAGBWLFSA-N	InChI=1S/C26H34F3N3O5S/c1-17-13-32(18(2)16-33)25(34)12-20-11-22(30-38(4,35)36)9-10-23(20)37-24(17)15-31(3)14-19-5-7-21(8-6-19)26(27,28)29/h5-11,17-18,24,30,33H,12-16H2,1-4H3/t17-,18-,24-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	C26H34F3N3O5S		chebi:35358		lincs	LSM-36243;	;formula	C26H34F3N3O5S
chebi:27451		chebi:947	chebi:19396		N-3,5-dichloro-4-hydroxyphenyl-1,4-benzoquinone imine		FBWADIKARMIWNM-UHFFFAOYSA-N	Oc1c(Cl)cc(cc1Cl)N=C1C=CC(=O)C=C1	268.09500	InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,17H	4-[(3,5-dichloro-4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one	C12H7Cl2NO2		chebi:50193	chebi:23697		beilstein	2217210;	;formula	C12H7Cl2NO2
chebi:104177				[1-(3-phenylpropyl)-4-piperidinyl]-(1-piperidinyl)methanone		C1CCN(CC1)C(=O)C2CCN(CC2)CCCC3=CC=CC=C3	RBCQPZCZAKIOMH-UHFFFAOYSA-N	InChI=1S/C20H30N2O/c23-20(22-14-5-2-6-15-22)19-11-16-21(17-12-19)13-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,19H,2,5-7,10-17H2	314.466	C20H30N2O				lincs	LSM-15541;	;formula	C20H30N2O
chebi:93576				6-(1,3-benzodioxol-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)-4-quinazolinamine		389.472	C22H19N3O2S	KBEZZFIQPRMPRG-UHFFFAOYSA-N	InChI=1S/C22H19N3O2S/c1-2-25(12-17-4-3-9-28-17)22-18-10-15(5-7-19(18)23-13-24-22)16-6-8-20-21(11-16)27-14-26-20/h3-11,13H,2,12,14H2,1H3	CCN(CC1=CC=CS1)C2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5				lincs	LSM-4023;	;formula	C22H19N3O2S
chebi:95807				1-[[(4R,5S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		UFPGTWMRZCUHBI-UMTXDNHDSA-N	585.714	C30H39N3O7S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@@H](C)CO	InChI=1S/C30H39N3O7S/c1-21-18-33(22(2)20-34)41(37,38)28-11-10-23(12-15-30(36)13-5-6-14-30)16-26(28)40-27(21)19-32(3)29(35)31-24-8-7-9-25(17-24)39-4/h7-11,16-17,21-22,27,34,36H,5-6,13-14,18-20H2,1-4H3,(H,31,35)/t21-,22+,27-/m1/s1				lincs	LSM-7186;	;formula	C30H39N3O7S
chebi:92001				2-[5-(3-fluorophenyl)-2-furanyl]-3-hydroxy-1,2-dihydroquinazolin-4-one		C18H13FN2O3	HDMORZDGVFJPLF-UHFFFAOYSA-N	InChI=1S/C18H13FN2O3/c19-12-5-3-4-11(10-12)15-8-9-16(24-15)17-20-14-7-2-1-6-13(14)18(22)21(17)23/h1-10,17,20,23H	C1=CC=C2C(=C1)C(=O)N(C(N2)C3=CC=C(O3)C4=CC(=CC=C4)F)O	324.307				lincs	LSM-1972;	;formula	C18H13FN2O3
chebi:60944				alpha-D-Galp-(1->3)-alpha-D-GalpNAc		alpha-Gal-(1->3)-alpha-GalNAc	C14H25NO11	alpha-D-Gal-(1->3)-alpha-D-GalNAc	Galalpha1-3GalNAcalpha	Gala1-3GalNAca	alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	Galalpha1-3-GalNAcalpha	2-acetamido-2-deoxy-3-O-alpha-D-galactopyranosyl-alpha-D-galactopyranose	383.34840	Gal-alpha1,3-GalNAc-alpha	InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13+,14-/m1/s1	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2-(acetylamino)-2-deoxy-3-O-alpha-D-galactopyranosyl-alpha-D-galactopyranose	HMQPEDMEOBLSQB-ZUQMCDMZSA-N		chebi:60931		pmid	17991151	17006649	19443021	25568069;	;formula	C14H25NO11;	;reaxys	7799001
chebi:84198				3-hydroxytetradecanoyl-CoA(4-)		InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t23?,24-,28-,29-,30+,34-/m1/s1	OXBHKMHNDGRDCZ-JIFARLPCSA-J	989.86000	CCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-hydroxytetradecanoyl-coenzyme A(4-)	C35H58N7O18P3S	3-hydroxytetradecanoyl-CoA	3-hydroxymyristoyl-CoA(4-)	3-hydroxymyristoyl-coenzyme A(4-)		chebi:84948	chebi:83139	chebi:65102		pmid	15984864;	;formula	C35H58N7O18P3S
chebi:113811				(2R,3S)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		493.563	UEVJVAFABFCLJH-BSRJHKFKSA-N	C26H34F3N3O3	InChI=1S/C26H34F3N3O3/c1-17-13-32(18(2)16-33)25(34)21-7-6-8-22(30(3)4)24(21)35-23(17)15-31(5)14-19-9-11-20(12-10-19)26(27,28)29/h6-12,17-18,23,33H,13-16H2,1-5H3/t17-,18-,23-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO				lincs	LSM-25243;	;formula	C26H34F3N3O3
chebi:34746				Estradiol-17-phenylpropionate		Estradiol-17-phenylpropionate	InChI=1S/C27H32O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,9,11,17,22-25,28H,7-8,10,12-16H2,1H3/t22-,23-,24+,25+,27+/m1/s1	Estra-1,3,5(10)-triene-3,17beta-diol 17-benzenepropionate	LQWSQQKTZLDGME-RYIFMDQWSA-N	404.542	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1	C27H32O3				cas	26443-03-8;	;kegg	C14645;	;formula	C27H32O3
chebi:113469				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C24H37N5O3	443.583	InChI=1S/C24H37N5O3/c1-18-7-9-21(10-8-18)13-27(4)15-23-19(2)12-29(20(3)16-30)24(31)6-5-11-28-14-22(17-32-23)25-26-28/h7-10,14,19-20,23,30H,5-6,11-13,15-17H2,1-4H3/t19-,20+,23-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C)N=N2)[C@H](C)CO	XSAFYGBYABXFOO-MZKRTTBSSA-N		chebi:24995		lincs	LSM-24876;	;formula	C24H37N5O3
chebi:75478				Ins-1-P-Cer-A 38:0(1-)		O[C@H](C[*])[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C[*]	IPC-A 38:0(1-)	inositol-P-ceramide A 38:0(1-)	836.6016324999999	C44H87NO11P		chebi:74503		formula	C44H87NO11P
chebi:72545				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-GalpNAc		InChI=1S/C33H55N3O24/c1-9(41)34-17-12(44)4-33(32(52)53,59-27(17)20(46)13(45)5-37)60-28-22(48)15(7-39)55-31(24(28)50)57-25-16(8-40)56-30(18(23(25)49)35-10(2)42)58-26-19(36-11(3)43)29(51)54-14(6-38)21(26)47/h12-31,37-40,44-51H,4-8H2,1-3H3,(H,34,41)(H,35,42)(H,36,43)(H,52,53)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26+,27+,28-,29+,30-,31-,33-/m0/s1	C33H55N3O24	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-GalNAc	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-galactosamine	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose	877.79550	CZMMTWLCOJJHAT-VXTISOJBSA-N	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3GalNAcbeta				pmid	19443021;	;formula	C33H55N3O24
chebi:62540				alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer		(Gal)3 (GalNAc)1 (Glc)1 (GlcNAc)2 (LFuc)1 (Cer)1	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	C73H125N4O42R	alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	GalNAcalpha1->3(Fucalpha1->2)Gal1->4betaGlcNAcbeta1->3Galbeta1->4GlcNAcbeta1->3Galbeta1->4Glcbeta1->Cer	1730.77520	alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphing-4-enine	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	blood group antigen A(b)	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide		chebi:24121	chebi:36644		kegg	G00072;	;pmid	7649187	3944091;	;formula	C73H125N4O42R
chebi:119431				LSM-30880		SZJJHZGBIZRROX-XHNVNVPESA-N	InChI=1S/C28H35N3O4/c1-18-14-31(19(2)16-32)28(34)27-26(23-12-8-9-13-24(23)30(27)5)22-11-7-6-10-21(22)17-35-25(18)15-29(4)20(3)33/h6-13,18-19,25,32H,14-17H2,1-5H3/t18-,19-,25+/m0/s1	C28H35N3O4	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C)C4=CC=CC=C4N2C)[C@@H](C)CO	477.596		chebi:46867		lincs	LSM-30880;	;formula	C28H35N3O4
chebi:87696				(R)-ranolazine		XKLMZUWKNUAPSZ-HXUWFJFHSA-N	C24H33N3O4	C1(=C(C=CC=C1)OC)OC[C@@H](CN2CCN(CC2)CC(NC3=C(C=CC=C3C)C)=O)O	427.537	InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)/t20-/m1/s1	N-(2,6-dimethylphenyl)-2-{4-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide		chebi:87690		reaxys	24301425;	;formula	C24H33N3O4
chebi:129310				N-[(2R,4aR,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide		InChI=1S/C23H28N4O6/c1-4-24-21(28)11-15-6-7-18-20(32-15)12-31-19-8-5-14(10-16(19)23(30)27(18)3)25-22(29)17-9-13(2)33-26-17/h5,8-10,15,18,20H,4,6-7,11-12H2,1-3H3,(H,24,28)(H,25,29)/t15-,18-,20+/m1/s1	GAQGIIUTLZVZSQ-ZTNFWEORSA-N	CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=NOC(=C4)C)C(=O)N2C	C23H28N4O6	456.493				lincs	LSM-40861;	;formula	C23H28N4O6
chebi:9087				selegiline hydrochloride		C13H18NCl	Zelapar	223.74146	Selegiline hydrochloride	IYETZZCWLLUHIJ-UTONKHPSSA-N	C13H17N.HCl	[Cl-].[H][N+](C)(CC#C)[C@H](C)Cc1ccccc1	(-)-phenylisopropylmethylpropynylamine	Selegiline HCl	selegiline hydrochloride	Eldepryl	InChI=1S/C13H17N.ClH/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13;/h1,5-9,12H,10-11H2,2-3H3;1H/t12-;/m1./s1	N-methyl-N-[(1R)-1-methyl-2-phenylethyl]prop-2-yn-1-aminium chloride		chebi:73477		cas	14611-52-0;	;drugbank	DB01037;	;kegg	D00785;	;beilstein	6001504;	;formula	C13H17N.HCl	C13H18NCl
chebi:80421				Nostoxanthin		C40H56O4	CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)[C@H](O)C1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C	JVPASJUYZJKFHY-HWFHZMFDSA-N	600.87020	InChI=1S/C40H56O4/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)37(43)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)26-36(42)38(44)40(34,9)10/h11-24,35-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37+,38+/m1/s1				kegg	C16284;	;formula	C40H56O4
chebi:76329				3-methyl-4'-dimethylaminoazobenzene		MDAB	4-dimethylamino-3'-methylazobenzene	3'-Mdab	N,N-dimethyl-4-[(3-methylphenyl)azo]benzenamine	4-(N,N-dimethylamino)-3'-methylazobenzene	3'-methyl-4-dimethylaminoazobenzene	CN(C)c1ccc(cc1)\\N=N\\c1cccc(C)c1	3'-methyl-4-(N,N-dimethylamino)azobenzene	3'-methyl-N,N-dimethyl-4-aminoazobenzene	LVTFSVIRYMXRSR-WUKNDPDISA-N	3'-Methyldimethylaminoazobenzol	3'-methyl-dab	InChI=1S/C15H17N3/c1-12-5-4-6-14(11-12)17-16-13-7-9-15(10-8-13)18(2)3/h4-11H,1-3H3/b17-16+	3'-Methylbuttergelb	3'-Me-Dab	3'-methyl-4-(dimethylamino)azobenzene	m'-methyl-p-dimethylaminoazobenzene	3',N,N-trimethyl-4-aminoazobenzene	N,N-dimethyl-4-[(3-methylphenyl)diazenyl]aniline	N,N-dimethyl-4-[(E)-(3-methylphenyl)diazenyl]aniline	C15H17N3	N,N-dimethyl-p-(m-tolylazo)aniline	3'-methyl-4-(dimethylamine)azobenzene	239.31560				cas	55-80-1;	;pmid	192081	209888	105111	828524	13844328	48420;	;formula	C15H17N3
chebi:116162				2-(3,5-dimethyl-1-pyrazolyl)-4-(4-morpholinyl)-5-pyrimidinecarboxylic acid ethyl ester		InChI=1S/C16H21N5O3/c1-4-24-15(22)13-10-17-16(21-12(3)9-11(2)19-21)18-14(13)20-5-7-23-8-6-20/h9-10H,4-8H2,1-3H3	331.370	CCOC(=O)C1=CN=C(N=C1N2CCOCC2)N3C(=CC(=N3)C)C	C16H21N5O3	FRRWFMKLNVJHMR-UHFFFAOYSA-N		chebi:78574		lincs	LSM-27618;	;formula	C16H21N5O3
chebi:12266				8-amino-7-oxononanoate		8-amino-7-oxononanoate	InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/p-1	GUAHPAJOXVYFON-UHFFFAOYSA-M	186.22828	CC(N)C(=O)CCCCCC([O-])=O	8-Amino-7-oxononanoate	C9H16NO3		chebi:35984		kegg	C01092;	;formula	C9H16NO3
chebi:57698				2-(acetamidomethylidene)succinate(2-)		CPBSBMPDIRRVGP-HYXAFXHYSA-L	2-(acetamidomethylidene)butanedioate	CC(=O)N\\C=C(\\CC([O-])=O)C([O-])=O	2-(acetamidomethylidene)succinate dianion	C7H7NO5	(2Z)-2-(acetamidomethylene)succinate	185.13420	InChI=1S/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-2/b5-3-		chebi:28965		formula	C7H7NO5
chebi:80095				5,7,24(28)-Ergostatrienol		ZEPNVCGPJXYABB-CPGDAPNVSA-N	InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26?,27+,28-/m1/s1	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C	C28H44O	396.64840				kegg	C15778;	;formula	C28H44O
chebi:107035				1-[2,5-dimethyl-1-(phenylmethyl)-3-pyrrolyl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone		C23H21N3O3	SYXAIJGEZLTDRA-UHFFFAOYSA-N	InChI=1S/C23H21N3O3/c1-16-12-21(17(2)26(16)13-18-6-4-3-5-7-18)22(27)14-28-20-10-8-19(9-11-20)23-25-24-15-29-23/h3-12,15H,13-14H2,1-2H3	387.432	CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)COC3=CC=C(C=C3)C4=NN=CO4		chebi:35618		lincs	LSM-18389;	;formula	C23H21N3O3
chebi:70680				Euscaphic acid F		C30H44O4	InChI=1S/C30H44O4/c1-17-7-11-28(24(33)34)13-14-30-16-29(30,22(28)18(17)2)12-9-21-26(5)15-19(31)23(32)25(3,4)20(26)8-10-27(21,30)6/h9,12,17,19-23,31-32H,2,7-8,10-11,13-16H2,1,3-6H3,(H,33,34)/t17-,19-,20+,21-,22-,23+,26+,27-,28+,29-,30-/m1/s1	[H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)C(=C)[C@@]53[H])C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C	2alpha,3beta-dihydroxy-13alpha,27-cyclours-11,29-dien-28-oic acid	BHYFAPCVVRZAQZ-KYHYGKICSA-N	468.66800				formula	C30H44O4
chebi:81077				Soyasapogenol D		JAQZKPHHLRTVCY-ZHRKTGFNSA-N	InChI=1S/C31H52O3/c1-26(2)17-21-20-9-10-23-28(4)13-12-24(33)29(5,19-32)22(28)11-14-31(23,7)30(20,6)16-15-27(21,3)25(18-26)34-8/h22-25,32-33H,9-19H2,1-8H3/t22-,23-,24+,25-,27-,28+,29-,30-,31-/m1/s1	472.74280	C31H52O3	CO[C@@H]1CC(C)(C)CC2=C3CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C				cas	65892-76-4;	;kegg	C17423;	;formula	C31H52O3
chebi:67905				Vaby E		CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O)[C@@H](C)O	FEQIWRDQTOAOES-MIPHNLIASA-N	C126H184N36O41S6	InChI=1S/C126H184N36O41S6/c1-56(2)37-72-122(200)160-34-19-28-84(160)115(193)154-95(57(3)4)117(195)149-76-50-204-205-51-77-108(186)147-75(49-163)107(185)148-78-52-206-207-53-79(152-121(199)99(61(9)166)156-105(183)68(30-31-93(175)176)138-89(171)46-136-103(76)181)109(187)142-69(38-63-21-12-11-13-22-63)101(179)134-44-88(170)133-45-92(174)153-97(59(7)164)119(197)151-80(110(188)144-71(41-87(128)169)106(184)158-100(62(10)167)125(203)162-36-17-26-82(162)113(191)137-48-91(173)140-77)54-208-209-55-81(112(190)157-98(60(8)165)120(198)141-67(25-16-32-131-126(129)130)104(182)143-70(40-86(127)168)102(180)135-47-90(172)139-72)150-118(196)96(58(5)6)155-116(194)85-29-20-35-161(85)123(201)73(39-64-43-132-66-24-15-14-23-65(64)66)146-114(192)83-27-18-33-159(83)124(202)74(42-94(177)178)145-111(78)189/h11-15,21-24,43,56-62,67-85,95-100,132,163-167H,16-20,25-42,44-55H2,1-10H3,(H2,127,168)(H2,128,169)(H,133,170)(H,134,179)(H,135,180)(H,136,181)(H,137,191)(H,138,171)(H,139,172)(H,140,173)(H,141,198)(H,142,187)(H,143,182)(H,144,188)(H,145,189)(H,146,192)(H,147,186)(H,148,185)(H,149,195)(H,150,196)(H,151,197)(H,152,199)(H,153,174)(H,154,193)(H,155,194)(H,156,183)(H,157,190)(H,158,184)(H,175,176)(H,177,178)(H4,129,130,131)/t59-,60-,61-,62-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,95+,96+,97+,98+,99+,100+/m1/s1	3051.41600		chebi:15841		pmid	21434649;	;formula	C126H184N36O41S6
chebi:120129				2-[(2R,3R,6S)-3-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-chlorophenyl)methyl]acetamide		BPRQWUDNJJKTKY-OPYAIIAOSA-N	C1OC2=C(O1)C=C(C=C2)NC(=O)N[C@@H]3C=C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl	InChI=1S/C23H24ClN3O6/c24-15-3-1-14(2-4-15)11-25-22(29)10-17-6-7-18(21(12-28)33-17)27-23(30)26-16-5-8-19-20(9-16)32-13-31-19/h1-9,17-18,21,28H,10-13H2,(H,25,29)(H2,26,27,30)/t17-,18-,21+/m1/s1	C23H24ClN3O6	473.907				lincs	LSM-31572;	;formula	C23H24ClN3O6
chebi:102118				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CCC3=CC=CC=C3)C)OC)C	IOFIBAZLXDARLU-SWYRRKHMSA-N	InChI=1S/C28H39N3O4/c1-6-27(32)29-23-12-13-24-25(16-23)35-19-21(3)31(15-14-22-10-8-7-9-11-22)17-20(2)26(34-5)18-30(4)28(24)33/h7-13,16,20-21,26H,6,14-15,17-19H2,1-5H3,(H,29,32)/t20-,21+,26+/m1/s1	C28H39N3O4	481.628		chebi:24995		lincs	LSM-13478;	;formula	C28H39N3O4
chebi:103911				2-[3-(1-piperidinyl)propoxy]-6H-benzo[b][1]benzothiepin-5-one		InChI=1S/C22H25NO2S/c24-20-15-17-7-2-3-8-21(17)26-22-16-18(9-10-19(20)22)25-14-6-13-23-11-4-1-5-12-23/h2-3,7-10,16H,1,4-6,11-15H2	C22H25NO2S	C1CCN(CC1)CCCOC2=CC3=C(C=C2)C(=O)CC4=CC=CC=C4S3	367.506	HVBFDMQTIYPSNN-UHFFFAOYSA-N				lincs	LSM-15264;	;formula	C22H25NO2S
chebi:100833				2-[(2S,4aS,12aR)-5-methyl-8-[(2-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		C23H26N2O7S	474.529	InChI=1S/C23H26N2O7S/c1-14-5-3-4-6-21(14)33(29,30)24-15-7-10-19-17(11-15)23(28)25(2)18-9-8-16(12-22(26)27)32-20(18)13-31-19/h3-7,10-11,16,18,20,24H,8-9,12-13H2,1-2H3,(H,26,27)/t16-,18-,20-/m0/s1	CC1=CC=CC=C1S(=O)(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@H](CC[C@H](O4)CC(=O)O)N(C3=O)C	RXPZKEATMSRBBD-QRFRQXIXSA-N		chebi:35358		lincs	LSM-12207;	;formula	C23H26N2O7S
chebi:89782				DG(20:3(5Z,8Z,11Z)/18:1(9Z)/0:0)		Diacylglycerol	O(C[C@](CO)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])C(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O	Diglyceride	FWRPDUGFVJEUKA-DSJAAPMLSA-N	DG(20:3n9/18:1n9)	DG(20:3/18:1)	DG(20:3w9/18:1w9)	645.009	Diacylglycerol(20:3w9/18:1w9)	DAG(20:3w9/18:1w9)	1-Meadoyl-2-oleoyl-sn-glycerol	DAG(20:3/18:1)	DG(38:4)	InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h17-19,21-23,27,29,39,42H,3-16,20,24-26,28,30-38H2,1-2H3/b19-17-,21-18-,23-22-,29-27-/t39-/m0/s1	C41H72O5	Diacylglycerol(20:3n9/18:1n9)	Diacylglycerol(20:3/18:1)	Diacylglycerol(38:4)	(2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate	DAG(20:3n9/18:1n9)	DAG(38:4)		chebi:18035		hmdb	HMDB07450;	;pmid	20671299;	;formula	C41H72O5
chebi:4605				Dimethamine		CN1C[C@H]2C[C@H](C1)C1=C(CCC(=O)N1C2)c1ccc2[C@H]3C[C@@H](CN(C)C3)Cn2c1=O	C24H32N4O2	IHFWMWVUSYTWDE-UHFFFAOYSA-N	InChI=1S/C24H32N4O2/c1-25-9-15-7-17(13-25)21-5-3-20(24(30)27(21)11-15)19-4-6-22(29)28-12-16-8-18(23(19)28)14-26(2)10-16/h3,5,15-18H,4,6-14H2,1-2H3	408.537	Dimethamine				cas	37551-60-3;	;kegg	C10767;	;knapsack	C00002220;	;formula	C24H32N4O2
chebi:59611				5-hydroxydiclofenac quinone imine		GTSUHSLLLCOPRM-SFQUDFHCSA-N	InChI=1S/C14H9Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6H,7H2,(H,19,20)/b17-12+	C14H9Cl2NO3	5-hydroxy diclofenac benzoquinone	310.13200	{(6E)-6-[(2,6-dichlorophenyl)imino]-3-oxocyclohexa-1,4-dien-1-yl}acetic acid	OC(=O)CC1=CC(=O)C=C\\C\\1=N/c1c(Cl)cccc1Cl		chebi:50193	chebi:23697	chebi:25384		beilstein	8851517;	;pmid	17123753;	;formula	C14H9Cl2NO3
chebi:124725				4-chloro-N-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO	536.085	C26H34ClN3O5S	QGNVKOPRWJDOFN-LLJLJFOGSA-N	InChI=1S/C26H34ClN3O5S/c1-17-13-30(18(2)16-31)26(32)22-5-4-6-23(28-36(33,34)21-11-9-20(27)10-12-21)25(22)35-24(17)15-29(3)14-19-7-8-19/h4-6,9-12,17-19,24,28,31H,7-8,13-16H2,1-3H3/t17-,18-,24+/m0/s1		chebi:35358		lincs	LSM-36167;	;formula	C26H34ClN3O5S
chebi:58133				3-(imidazol-5-yl)pyruvate		3-(imidazol-5-yl)pyruvate anion	C6H5N2O3	[O-]C(=O)C(=O)Cc1cnc[nH]1	3-(imidazol-5-yl)pyruvate(1-)	JEJNWEREQWMOHB-UHFFFAOYSA-M	3-(1H-imidazol-5-yl)-2-oxopropanoate	InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)/p-1	153.11550		chebi:35902		formula	C6H5N2O3
chebi:121423				6-(4,5-dihydrothiazol-2-ylthio)-N2,N4-bis(2-methylphenyl)-1,3,5-triazine-2,4-diamine		C20H20N6S2	408.546	InChI=1S/C20H20N6S2/c1-13-7-3-5-9-15(13)22-17-24-18(23-16-10-6-4-8-14(16)2)26-19(25-17)28-20-21-11-12-27-20/h3-10H,11-12H2,1-2H3,(H2,22,23,24,25,26)	CC1=CC=CC=C1NC2=NC(=NC(=N2)SC3=NCCS3)NC4=CC=CC=C4C	JWOKQHIWSOTUTQ-UHFFFAOYSA-N				lincs	LSM-32866;	;formula	C20H20N6S2
chebi:8588				protodioscin		[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@](O)(CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	LVTJOONKWUXEFR-UEZXSUPNSA-N	1049.19950	protodioscin	Protodioscin	InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1	(3beta,22R,25R)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->4)]-beta-D-glucopyranoside	C51H84O22		chebi:59780	chebi:22798		wikipedia	Protodioscin;	;kegg	C08907;	;hmdb	HMDB34062;	;formula	C51H84O22;	;cas	55056-80-9;	;pmid	22066185	22738987	20509104	23697538	23594260	23467827	23303619	22642742	21535581;	;knapsack	C00003585;	;reaxys	7683115
chebi:108182				1-[(4-fluorophenyl)methyl]-N-[4-(4-methyl-1-piperazinyl)phenyl]-2-oxo-3H-benzimidazole-5-carboxamide		459.516	InChI=1S/C26H26FN5O2/c1-30-12-14-31(15-13-30)22-9-7-21(8-10-22)28-25(33)19-4-11-24-23(16-19)29-26(34)32(24)17-18-2-5-20(27)6-3-18/h2-11,16H,12-15,17H2,1H3,(H,28,33)(H,29,34)	MKFRXHXTYSRVIZ-UHFFFAOYSA-N	C26H26FN5O2	CN1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=CC4=C(C=C3)N(C(=O)N4)CC5=CC=C(C=C5)F				lincs	LSM-19559;	;formula	C26H26FN5O2
chebi:65072				carboxyspermidine(2+)		(2S)-2-azaniumyl-5-[(3-azaniumylpropyl)azaniumyl]pentanoate	[NH3+]CCCC[NH2+]CC[C@H]([NH3+])C([O-])=O	ICLFWLHIBPQMFT-ZETCQYMHSA-P	(2S)-2-ammonio-5-[(3-ammoniopropyl)ammonio]pentanoate	C8H21N3O2	InChI=1S/C8H19N3O2/c9-4-1-2-5-11-6-3-7(10)8(12)13/h7,11H,1-6,9-10H2,(H,12,13)/p+2/t7-/m0/s1	carboxyspermidine	191.27120				pmid	19196710;	;formula	C8H21N3O2;	;metacyc	CPD-10012
chebi:103439				1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		492.652	InChI=1S/C26H44N4O5/c1-17(2)28-26(33)29-21-10-11-23-22(13-21)25(32)30(19(4)16-31)15-18(3)24(14-27-6)34-12-8-7-9-20(5)35-23/h10-11,13,17-20,24,27,31H,7-9,12,14-16H2,1-6H3,(H2,28,29,33)/t18-,19+,20+,24+/m0/s1	C26H44N4O5	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CNC	DGSOXKKLHVIDDH-UECWXEIQSA-N		chebi:24995		lincs	LSM-14783;	;formula	C26H44N4O5
chebi:36999		chebi:25936	chebi:29661		perillic acid		166.21696	InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)	C10H14O2	CDSMSBUVCWHORP-UHFFFAOYSA-N	4-(1-methylethenyl)-1-cyclohexene-1-carboxylic acid	Perillic acid	CC(=C)C1CCC(=CC1)C(O)=O	4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid	4-isopropenylcyclohex-1-enecarboxylic acid		chebi:79020	chebi:23483		cas	7694-45-3;	;kegg	C11924;	;knapsack	C00010870;	;formula	C10H14O2;	;lipid_maps_instance	LMPR0102090041
chebi:121583				3-(diethylsulfamoyl)benzoic acid [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] ester		433.477	C21H23NO7S	InChI=1S/C21H23NO7S/c1-3-22(4-2)30(25,26)17-7-5-6-16(12-17)21(24)29-14-18(23)15-8-9-19-20(13-15)28-11-10-27-19/h5-9,12-13H,3-4,10-11,14H2,1-2H3	PTOYVIJBEHHAMP-UHFFFAOYSA-N	CCN(CC)S(=O)(=O)C1=CC=CC(=C1)C(=O)OCC(=O)C2=CC3=C(C=C2)OCCO3		chebi:36054		lincs	LSM-33026;	;formula	C21H23NO7S
chebi:62400				Gly-Ala(thiazol-4-yl)-Ala-Gly-Ala(4-Py)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		InChI=1S/C69H106N20O28S/c1-33(80-65(111)44(83-48(93)25-72)23-36-31-118-32-79-36)59(105)75-26-51(96)84-43(22-35-16-19-74-20-17-35)66(112)86-39(9-8-37(24-71)116-69-58(104)57(103)56(102)46(30-90)117-69)61(107)77-28-49(94)81-41(11-14-53(98)99)63(109)85-40(10-13-47(73)92)62(108)78-29-52(97)89-21-5-7-45(89)67(113)87-38(6-3-4-18-70)60(106)76-27-50(95)82-42(12-15-54(100)101)64(110)88-55(34(2)91)68(114)115/h16-17,19-20,31-34,37-46,55-58,69,90-91,102-104H,3-15,18,21-30,70-72H2,1-2H3,(H2,73,92)(H,75,105)(H,76,106)(H,77,107)(H,78,108)(H,80,111)(H,81,94)(H,82,95)(H,83,93)(H,84,96)(H,85,109)(H,86,112)(H,87,113)(H,88,110)(H,98,99)(H,100,101)(H,114,115)/t33-,34+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+,55-,56-,57-,58+,69+/m0/s1	GlyAla(thiazol-4-yl)AlaGlyAla(4-Py)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr	CEEYXAFTVNCEPE-ADOCRPHWSA-N	glycyl-3-(1,3-thiazol-4-yl)-L-alanyl-L-alanylglycyl-3-pyridin-4-yl-L-alanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	C69H106N20O28S	GA(thiazol-4-yl)AGA(4-Py)K(5-GalO)GEQGPKGET	1695.76200	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cscn1)NC(=O)CN)C(O)=O		chebi:24396		pmid	21423632;	;formula	C69H106N20O28S
chebi:108923				4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		IUJLOVQYFFXLDN-DYLHXGEVSA-N	InChI=1S/C29H38F3N3O5/c1-19-15-35(20(2)18-36)28(38)14-22-13-23(33-27(37)11-12-29(30,31)32)7-10-25(22)40-26(19)17-34(3)16-21-5-8-24(39-4)9-6-21/h5-10,13,19-20,26,36H,11-12,14-18H2,1-4H3,(H,33,37)/t19-,20-,26-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3=CC=C(C=C3)OC)[C@@H](C)CO	565.625	C29H38F3N3O5				lincs	LSM-20321;	;formula	C29H38F3N3O5
chebi:8351				pradimicin C		Benanomicin B	COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H](N)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)c5cc(C)c(C(=O)N[C@H](C)C(O)=O)c(O)c5-c4c(O)c3C(=O)c2c1	InChI=1S/C39H42N2O18/c1-10-5-17-23(30(48)20(10)36(52)41-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(42)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(40)12(3)57-39)59-38-32(50)29(47)19(43)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,42-43,46-51H,9,40H2,1-4H3,(H,41,52)(H,53,54)/t11-,12-,19-,25+,28+,29+,32-,33-,34+,35+,38+,39+/m1/s1	826.75340	C39H42N2O18	(2R)-2-({[(5S,6S)-5-{[(2S,3R,4S,5S,6R)-5-amino-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl]carbonyl}amino)propanoic acid	IHIIRQILYAXIOH-NUVDETJMSA-N		chebi:35618	chebi:35681	chebi:83230		kegg	C06786;	;formula	C39H42N2O18;	;cas	116249-66-2;	;pmid	2167304	15900522	17907132	21119678;	;knapsack	C00017595;	;reaxys	4645265
chebi:63238				(10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid		RWKJTIHNYSIIHW-CUHSZNQNSA-N	(10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid	310.42840	InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+	CC\\C=C/C\\C=C/C=C/C(CCCCCCCC(O)=O)OO	C18H30O4		chebi:61051	chebi:25384		reaxys	15426607;	;formula	C18H30O4
chebi:46758				sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate		InChI=1S/C8H18N2O4S.Na/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;/h11H,1-8H2,(H,12,13,14);/q;+1/p-1	sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate	4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid, monosodium salt	RDZTWEVXRGYCFV-UHFFFAOYSA-M	260.28743	C8H17N2NaO4S	[Na+].OCCN1CCN(CC1)CCS([O-])(=O)=O	sodium 4-(2-hydroxyethyl)piperazin-1-ylethanesulphonate		chebi:46852	chebi:46851		cas	75277-39-3;	;formula	C8H17N2NaO4S
chebi:30679				nickelocene		InChI=1S/2C5H5.Ni/c2*1-2-4-5-3-1;/h2*1-5H;	bis(eta(5)-cyclopentadienyl)nickel	bis(eta(5)-2,4-cyclopentadien-1-yl)nickel	FOOKRXHSBKEWSE-UHFFFAOYSA-N	nickelocene	[Ni(eta(5)-C5H5)2]	di-pi-cyclopentadienylnickel	C10H10Ni	C12C3C4C5C1[Ni]23451234C5C1C2C3C45	Nickelocen	188.87980	bis(eta(5)-cyclopentadienyl)nickel(II)				cas	1271-28-9;	;gmelin	3412;	;formula	C10H10Ni
chebi:124716				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		GERLECOIYRNVRK-OXYPMYLPSA-N	595.689	InChI=1S/C34H37N5O5/c1-23-19-39(24(2)22-40)34(42)28-10-7-11-29(37-33(41)30-18-35-16-17-36-30)32(28)44-31(23)21-38(3)20-25-12-14-27(15-13-25)43-26-8-5-4-6-9-26/h4-18,23-24,31,40H,19-22H2,1-3H3,(H,37,41)/t23-,24+,31+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	C34H37N5O5		chebi:35618		lincs	LSM-36158;	;formula	C34H37N5O5
chebi:16007		chebi:14586	chebi:6814	chebi:25225		methanethiol		Methanethiol	CH4S	CS	48.10846	methanethiol	Methylmercaptan	InChI=1S/CH4S/c1-2/h2H,1H3	LSDPWZHWYPCBBB-UHFFFAOYSA-N		chebi:47908		um-bbd_compid	c0238;	;pdbechem	MEE;	;kegg	C00409;	;formula	CH4S;	;cas	74-93-1;	;knapsack	C00001258
chebi:55555				N-dodecanoyl-L-homoserine lactone		283.40640	WILLZMOKUUPJSL-CQSZACIVSA-N	N-lauroyl-L-homoserine lactone	C16H29NO3	N-lauroyl-S-homoserine lactone	C12-HSL	InChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14-12-13-20-16(14)19/h14H,2-13H2,1H3,(H,17,18)/t14-/m1/s1	CCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O	N-[(3R)-2-oxotetrahydrofuran-3-yl]dodecanamide	N-dodecanoyl-S-homoserine lactone		chebi:55474		pmid	18245283;	;formula	C16H29NO3
chebi:74754				Pro-Asn		prolylasparagine	229.23310	L-prolyl-L-asparagine	InChI=1S/C9H15N3O4/c10-7(13)4-6(9(15)16)12-8(14)5-2-1-3-11-5/h5-6,11H,1-4H2,(H2,10,13)(H,12,14)(H,15,16)/t5-,6-/m0/s1	PN	L-Pro-L-Asn	NC(=O)C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O	Prolyl-Asparagine	C9H15N3O4	JQOHKCDMINQZRV-WDSKDSINSA-N		chebi:46761		hmdb	HMDB29012;	;reaxys	13311498;	;formula	C9H15N3O4
chebi:128671				N-[[(2S,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-phenylacetamide		376.492	C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3CO)CNC(=O)CC4=CC=CC=C4	C24H28N2O2	PDOMCKCENVFAAO-CQOQZXRMSA-N	InChI=1S/C24H28N2O2/c27-16-22-24(20-12-10-19(11-13-20)18-8-4-5-9-18)21(26-22)15-25-23(28)14-17-6-2-1-3-7-17/h1-3,6-8,10-13,21-22,24,26-27H,4-5,9,14-16H2,(H,25,28)/t21-,22-,24-/m1/s1				lincs	LSM-40225;	;formula	C24H28N2O2
chebi:55548				sulfamoxole		Oxasulfa	sulfamoxole	267.30400	N1-(4,5-Dimethyl-2-oxazolyl)sulfanilamide	sulfamoxol	4,5-Dimethyl-2-sulfanilamidooxazole	InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)	Cc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C	Sulphamoxole	4-amino-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide	4-Amino-N-(4,5-dimethyl-2-oxazolyl)benzenesulfonamide	sulfamoxolum	Sulfadimethyloxazole	N(sup 1)-(4,5-Dimethyl-2-oxazolyl)sulfanilamide	C11H13N3O3S	p-Aminobenzenesulfonyl-2-amino-4,5-dimethyloxazole	CYFLXLSBHQBMFT-UHFFFAOYSA-N	2-(p-Aminobenzenesulfonamido)-4,5-dimethyloxazole	2-(p-Aminobenzolsulfonamido)-4,5-dimethyloxazol		chebi:35358	chebi:87228		cas	729-99-7;	;kegg	D02516;	;formula	C11H13N3O3S;	;beilstein	248434;	;drugbank	DB08798;	;pmid	3876325	9886437	13882073	13888264	3237218
chebi:82669				AS-I-145		COc1cc2cc([nH]c2c(OC)c1OC)C(=O)Nc1cc(N)c2ccccc2c1CCCl	453.91800	N-[4-amino-1-(2-chloroethyl)-2-naphthyl]-5,6,7-trimethoxy-1H-indole-2-carboxamide	MNFPZBOQEWMBOK-UHFFFAOYSA-N	C24H24ClN3O4	InChI=1S/C24H24ClN3O4/c1-30-20-11-13-10-19(27-21(13)23(32-3)22(20)31-2)24(29)28-18-12-17(26)15-7-5-4-6-14(15)16(18)8-9-25/h4-7,10-12,27H,8-9,26H2,1-3H3,(H,28,29)		chebi:35618	chebi:46921		reaxys	10125806;	;formula	C24H24ClN3O4;	;pmid	17938264	22367116
chebi:31006				triacontane		InChI=1S/C30H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3	n-triacontane	CH3-[CH2]28-CH3	triacontane	422.81328	JXTPJDDICSTXJX-UHFFFAOYSA-N	C30H62	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC		chebi:83563		cas	638-68-6;	;beilstein	1777281;	;pmid	24296764	22168302	23932943;	;formula	C30H62;	;reaxys	1777281
chebi:125316				LSM-36787		C18H18N2O3	ZYUBNWLGBLXRHV-UHFFFAOYSA-N	InChI=1S/C18H18N2O3/c1-12-9-14-7-8-20(17(14)10-16(12)18(21)19-22)11-13-3-5-15(23-2)6-4-13/h3-10,22H,11H2,1-2H3,(H,19,21)	CC1=C(C=C2C(=C1)C=CN2CC3=CC=C(C=C3)OC)C(=O)NO	310.348		chebi:46921		lincs	LSM-36787;	;formula	C18H18N2O3
chebi:73985				(S)-3-hydroxy-2-oxo-3-phenylpropanoic acid		180.15740	(S)-3-hydroxyphenylpyruvic acid	(S)-3-hydroxy-2-keto-3-phenylpropanoic acid	O[C@H](C(=O)C(O)=O)c1ccccc1	(S)-3-hydroxy-2-keto-3-phenylpropionic acid	C9H8O4	(S)-3-hydroxy-2-oxo-3-phenylpropionic acid	ZHLWCBHWYUISFY-ZETCQYMHSA-N	InChI=1S/C9H8O4/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7,10H,(H,12,13)/t7-/m0/s1	(3S)-3-hydroxy-2-oxo-3-phenylpropanoic acid		chebi:35910	chebi:35969		formula	C9H8O4
chebi:90821				15-HPETE(1-)		C20H31O4	(6E,8Z,11Z,14Z)-15-hydroperoxyicosatetraenoate	C(CCC(/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])OO)CC	15-hydroperoxy-(5Z,8Z,11Z,13E)-eicosatetraenoate	InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+	BFWYTORDSFIVKP-USWFWKISSA-M	15-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoate	(6E,8Z,11Z,14Z)-15-hydroperoxyicosa-6,8,11,14-tetraenoate	335.459		chebi:59720		formula	C20H31O4
chebi:131646				ketoestrane		oxoestranes	oxoestrane	ketoestranes		chebi:35789		formula	
chebi:125894				1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-[(4-methoxyphenyl)-oxomethyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-(2-pyridinyl)ethanone		COC1=CC=C(C=C1)C(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)CC4=CC=CC=N4)CO)C5=CC=CC=C52	443.495	InChI=1S/C26H25N3O4/c1-33-19-11-9-17(10-12-19)26(32)28-15-22-25(20-7-2-3-8-21(20)28)23(16-30)29(22)24(31)14-18-6-4-5-13-27-18/h2-13,22-23,25,30H,14-16H2,1H3/t22-,23-,25+/m1/s1	DGLFMVGGHBCJKX-OYRHQHFDSA-N	C26H25N3O4				lincs	LSM-37461;	;formula	C26H25N3O4
chebi:28873		chebi:23284	chebi:10469		cis-2-coumaric acid		164.15802	InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5-	cis-2-hydroxycinnamic acid	PMOWTIHVNWZYFI-WAYWQWQTSA-N	C9H8O3	OC(=O)\\C=C/c1ccccc1O	2-Coumarinate	(2Z)-3-(2-hydroxyphenyl)acrylic acid	cis-2-Hydroxy cinnamate	(2Z)-3-(2-hydroxyphenyl)prop-2-enoic acid		chebi:18176		beilstein	2207353;	;kegg	C05838;	;reaxys	2207353;	;formula	C9H8O3
chebi:117671				4-fluoro-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		InChI=1S/C31H46FN3O6S/c1-6-16-34(5)20-30-22(2)19-35(23(3)21-36)31(37)28-18-26(33-42(38,39)27-13-10-25(32)11-14-27)12-15-29(28)41-24(4)9-7-8-17-40-30/h10-15,18,22-24,30,33,36H,6-9,16-17,19-21H2,1-5H3/t22-,23-,24-,30+/m0/s1	ZDQGJCPJPDTJMO-ZUHGBKBGSA-N	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H](CCCCO1)C)[C@@H](C)CO)C	C31H46FN3O6S	607.779		chebi:24995		lincs	LSM-29120;	;formula	C31H46FN3O6S
chebi:119824				4b,9b-dihydroxy-7,8-dihydro-6H-indeno[1,2-b]benzofuran-9,10-dione		C1CC2=C(C(=O)C1)C3(C(=O)C4=CC=CC=C4C3(O2)O)O	RQRSZYHVVUHFRF-UHFFFAOYSA-N	InChI=1S/C15H12O5/c16-10-6-3-7-11-12(10)14(18)13(17)8-4-1-2-5-9(8)15(14,19)20-11/h1-2,4-5,18-19H,3,6-7H2	C15H12O5	272.253		chebi:24789		lincs	LSM-31268;	;formula	C15H12O5
chebi:127303				[(1S)-7-methoxy-9-methyl-1',2-bis-(4-methylphenyl)sulfonyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		CC1=CC=C(C=C1)S(=O)(=O)N2CCC3(CC2)CN([C@@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO)S(=O)(=O)C6=CC=C(C=C6)C	InChI=1S/C32H37N3O6S2/c1-22-5-10-25(11-6-22)42(37,38)34-17-15-32(16-18-34)21-35(43(39,40)26-12-7-23(2)8-13-26)29(20-36)31-30(32)27-14-9-24(41-4)19-28(27)33(31)3/h5-14,19,29,36H,15-18,20-21H2,1-4H3/t29-/m1/s1	C32H37N3O6S2	PSCJGMROHWESOF-GDLZYMKVSA-N	623.786				lincs	LSM-38863;	;formula	C32H37N3O6S2
chebi:127126				(6R,7S,8R)-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-4-(phenylmethyl)sulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C28H26N2O4S/c31-19-26-28(24-15-13-22(14-16-24)12-11-21-7-3-1-4-8-21)25-17-29(18-27(32)30(25)26)35(33,34)20-23-9-5-2-6-10-23/h1-10,13-16,25-26,28,31H,17-20H2/t25-,26-,28-/m0/s1	486.584	C28H26N2O4S	C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5	FRCJHAJPTLPMOO-NSVAZKTRSA-N				lincs	LSM-38688;	;formula	C28H26N2O4S
chebi:83375				2,4-dinitro-6-(octan-2-yl)phenyl (E)-but-2-enoate		2,4-dinitro-6-(octan-2-yl)phenyl (2E)-but-2-enoate	364.39300	CCCCCCC(C)c1cc(cc(c1OC(=O)\\C=C\\C)[N+]([O-])=O)[N+]([O-])=O	NIOPZPCMRQGZCE-WEVVVXLNSA-N	InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+	C18H24N2O6		chebi:51702		formula	C18H24N2O6
chebi:29399				trisulfide(.1-)		96.19800	InChI=1S/HS3/c1-3-2/h1H/p-1	[S]S[S-]	WMXWXNVGXOWZRJ-UHFFFAOYSA-M	S3	[S3](.-)	trisulfanidyl	[SSS](.-)	trisulfide(.1-)		chebi:33413		formula	S3
chebi:82124				Etrimfos		C10H17N2O4PS	292.29200	CCOc1cc(OP(=S)(OC)OC)nc(CC)n1	FGIWFCGDPUIBEZ-UHFFFAOYSA-N	InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3				cas	38260-54-7;	;kegg	C18985;	;formula	C10H17N2O4PS
chebi:98767				(5R,6R,9S)-14-[[cyclobutyl(oxo)methyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCC3)OC[C@@H]1C)C)OC)C	C26H40N4O5	InChI=1S/C26H40N4O5/c1-6-12-27-26(33)30-14-17(2)23(34-5)15-29(4)25(32)21-11-10-20(13-22(21)35-16-18(30)3)28-24(31)19-8-7-9-19/h10-11,13,17-19,23H,6-9,12,14-16H2,1-5H3,(H,27,33)(H,28,31)/t17-,18+,23+/m1/s1	JIFPRSYXXRNMQX-STSQHVNTSA-N	488.621		chebi:24995		lincs	LSM-10146;	;formula	C26H40N4O5
chebi:108158				4-[[2-(3-ethylanilino)-3,4-dioxo-1-cyclobutenyl]amino]-1-piperidinecarboxylic acid ethyl ester		GCSSZOOHFWEMGE-UHFFFAOYSA-N	C20H25N3O4	CCC1=CC(=CC=C1)NC2=C(C(=O)C2=O)NC3CCN(CC3)C(=O)OCC	371.431	InChI=1S/C20H25N3O4/c1-3-13-6-5-7-15(12-13)22-17-16(18(24)19(17)25)21-14-8-10-23(11-9-14)20(26)27-4-2/h5-7,12,14,21-22H,3-4,8-11H2,1-2H3		chebi:33575		lincs	LSM-19535;	;formula	C20H25N3O4
chebi:96921				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester		C24H35N5O6	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)N=N2)[C@@H](C)CO	IKCPXJXAZOQLMC-NPPFBWRTSA-N	489.566	InChI=1S/C24H35N5O6/c1-17-12-29(18(2)15-30)23(31)6-5-11-28-13-19(25-26-28)16-34-22(17)14-27(3)24(32)35-21-9-7-20(33-4)8-10-21/h7-10,13,17-18,22,30H,5-6,11-12,14-16H2,1-4H3/t17-,18-,22+/m0/s1		chebi:24995		lincs	LSM-8300;	;formula	C24H35N5O6
chebi:111424				3-(2-methyl-1H-indol-3-yl)-1-pyridin-4-yl-2-propen-1-one		C17H14N2O	InChI=1S/C17H14N2O/c1-12-14(15-4-2-3-5-16(15)19-12)6-7-17(20)13-8-10-18-11-9-13/h2-11,19H,1H3	CC1=C(C2=CC=CC=C2N1)C=CC(=O)C3=CC=NC=C3	LKXOPRJGYYWDEI-UHFFFAOYSA-N	262.306				lincs	LSM-22880;	;formula	C17H14N2O
chebi:55496				coerulignone		COC1=CC(C=C(OC)C1=O)=C1C=C(OC)C(=O)C(OC)=C1	3,3',5,5'-tetramethoxy-1,1'-bi(cyclohexa-2,5-dien-1-ylidene)-4,4'-dione	WASNBVDBYSQBPH-UHFFFAOYSA-N	InChI=1S/C16H16O6/c1-19-11-5-9(6-12(20-2)15(11)17)10-7-13(21-3)16(18)14(8-10)22-4/h5-8H,1-4H3	Cerulignone	3,3',5,5'-Tetramethoxy-4,4'-diphenoquinone	304.29460	C16H16O6		chebi:3992		cas	493-74-3;	;beilstein	1890068;	;formula	C16H16O6
chebi:52344				icosane-1,3-diol		InChI=1S/C20H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)18-19-21/h20-22H,2-19H2,1H3	CCCCCCCCCCCCCCCCCC(O)CCO	314.54630	icosane-1,3-diol	KBDJQCXWTFRFHA-UHFFFAOYSA-N	C20H42O2				beilstein	1936034;	;formula	C20H42O2
chebi:69620				Trichothecinol B		VRHZKNFFKJZHFD-DPEWJACVSA-N	334.40670	[H][C@]12C[C@@H](OC(=O)\\C=C/C)[C@](C)([C@@]3(C)C[C@H](O)C(C)=C[C@@]3([H])O1)[C@]21CO1	InChI=1S/C19H26O5/c1-5-6-16(21)24-14-8-15-19(10-22-19)18(14,4)17(3)9-12(20)11(2)7-13(17)23-15/h5-7,12-15,20H,8-10H2,1-4H3/b6-5-/t12-,13+,14+,15+,17-,18+,19-/m0/s1	C19H26O5		chebi:55517		pmid	21978324;	;formula	C19H26O5
chebi:53271				esperamicin		esperamicins		chebi:53268		wikipedia	Esperamicin;	;formula	
chebi:75783				isorhamnetin 4'-O-beta-D-glucopyranoside		VTDBDVABTGGRMO-XMHBHJPISA-N	InChI=1S/C22H22O12/c1-31-12-4-8(21-19(29)17(27)15-10(25)5-9(24)6-13(15)32-21)2-3-11(12)33-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m1/s1	478.40290	COc1cc(ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1oc2cc(O)cc(O)c2c(=O)c1O	2-methoxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl beta-D-glucopyranoside	C22H22O12		chebi:25401		reaxys	1336636;	;formula	C22H22O12
chebi:65163				Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0)(1-)		C54H105NO18P	1087.38120	InChI=1S/C54H106NO18P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(58)53(67)55-39(43(59)40(57)35-33-31-29-27-25-16-14-12-10-8-6-4-2)38-70-74(68,69)73-52-49(65)47(63)46(62)48(64)51(52)72-54-50(66)45(61)44(60)42(37-56)71-54/h39-52,54,56-66H,3-38H2,1-2H3,(H,55,67)(H,68,69)/p-1/t39-,40?,41?,42+,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,54-/m0/s1	CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC	HVXJHKJMUGDFHR-GYJUQVBOSA-M	(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(beta-D-mannopyranosyloxy)cyclohexyl phosphate		chebi:64997		formula	C54H105NO18P
chebi:107214				4,5-dimethoxy-2-[(1-oxo-2-thiophen-2-ylethyl)amino]benzoic acid methyl ester		InChI=1S/C16H17NO5S/c1-20-13-8-11(16(19)22-3)12(9-14(13)21-2)17-15(18)7-10-5-4-6-23-10/h4-6,8-9H,7H2,1-3H3,(H,17,18)	COC1=C(C=C(C(=C1)C(=O)OC)NC(=O)CC2=CC=CS2)OC	335.377	GWIRYOOQAMFEDV-UHFFFAOYSA-N	C16H17NO5S		chebi:48470		lincs	LSM-18568;	;formula	C16H17NO5S
chebi:41126				(6S,8aS)-2-(benzylsulfonyl)-N-\{[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]methyl\}-4-oxooctahydropyrrolo[1,2-a]pyrazine-6-carboxamide		4-OXO-2-PHENYLMETHANESULFONYL-OCTAHYDRO-PYRROLO[1,2-A]PYRAZINE-6-CARBOXYLIC ACID [1-(N-HYDROXYCARBAMIMIDOYL)-PIPERIDIN-4-YLMETHYL]-AMIDE	C22H32N6O5S	492.59292	[H]O\\N=C(/N([H])[H])N1C([H])([H])C([H])([H])C([H])(C([H])([H])N([H])C(=O)[C@@]2([H])N3C(=O)C([H])([H])N(C([H])([H])[C@]3([H])C([H])([H])C2([H])[H])S(=O)(=O)C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H]	(6S,8aS)-2-(benzylsulfonyl)-N-{[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]methyl}-4-oxooctahydropyrrolo[1,2-a]pyrazine-6-carboxamide	InChI=1S/C22H32N6O5S/c23-22(25-31)26-10-8-16(9-11-26)12-24-21(30)19-7-6-18-13-27(14-20(29)28(18)19)34(32,33)15-17-4-2-1-3-5-17/h1-5,16,18-19,31H,6-15H2,(H2,23,25)(H,24,30)/t18-,19-/m0/s1	DHTSUHWLPAEEQB-OALUTQOASA-N		chebi:29347	chebi:35358		pdbechem	BLI;	;formula	C22H32N6O5S
chebi:113486				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C16H29N5O3	DOGJCEWMCMFHOH-IPYPFGDCSA-N	InChI=1S/C16H29N5O3/c1-12-8-21(13(2)10-22)16(23)5-4-6-20-9-14(18-19-20)11-24-15(12)7-17-3/h9,12-13,15,17,22H,4-8,10-11H2,1-3H3/t12-,13+,15+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CNC)N=N2)[C@@H](C)CO	339.434		chebi:24995		lincs	LSM-24893;	;formula	C16H29N5O3
chebi:81241				Cinncassiol A		WIFHAKQJYHVTQK-TZKDRYALSA-N	CC(CO)C1=C(C)[C@@]2(O)[C@@](O)(C1)[C@@]1(C)CC(=O)O[C@@]22[C@H](O)[C@@H](C)CC[C@]12O	C20H30O7	InChI=1S/C20H30O7/c1-10-5-6-17(24)16(4)8-14(22)27-20(17,15(10)23)19(26)12(3)13(11(2)9-21)7-18(16,19)25/h10-11,15,21,23-26H,5-9H2,1-4H3/t10-,11?,15+,16-,17-,18+,19+,20+/m0/s1	382.44800				kegg	C17645;	;formula	C20H30O7
chebi:122197				N-phenyl-5-(propan-2-ylthio)-1,3,4-thiadiazol-2-amine		251.374	AVTAZXQGCNSUPN-UHFFFAOYSA-N	C11H13N3S2	InChI=1S/C11H13N3S2/c1-8(2)15-11-14-13-10(16-11)12-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13)	CC(C)SC1=NN=C(S1)NC2=CC=CC=C2		chebi:35683		lincs	LSM-33640;	;formula	C11H13N3S2
chebi:91392				7-[3-(1-azetidinylmethyl)cyclobutyl]-5-(4-phenylmethoxyphenyl)-4-pyrrolo[2,3-d]pyrimidinamine		439.553	InChI=1S/C27H29N5O/c28-26-25-24(21-7-9-23(10-8-21)33-17-19-5-2-1-3-6-19)16-32(27(25)30-18-29-26)22-13-20(14-22)15-31-11-4-12-31/h1-3,5-10,16,18,20,22H,4,11-15,17H2,(H2,28,29,30)	MJEHBQIPZHTMNZ-UHFFFAOYSA-N	C27H29N5O	C1CN(C1)CC2CC(C2)N3C=C(C4=C3N=CN=C4N)C5=CC=C(C=C5)OCC6=CC=CC=C6				lincs	LSM-1122;	;formula	C27H29N5O
chebi:100329				N-[(4R,7S,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C27H35F2N3O5	519.582	ZVOSTPFCAQQCID-YYULODDRSA-N	InChI=1S/C27H35F2N3O5/c1-17-12-32(13-19-10-20(28)6-8-23(19)29)18(2)15-37-24-9-7-21(30-26(33)16-35-4)11-22(24)27(34)31(3)14-25(17)36-5/h6-11,17-18,25H,12-16H2,1-5H3,(H,30,33)/t17-,18+,25+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=C(C=CC(=C3)F)F		chebi:24995		lincs	LSM-11704;	;formula	C27H35F2N3O5
chebi:72328				alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac		ZFOIZUZRBOTSMP-WVBXSOJNSA-N	InChI=1S/C33H53N3O25/c1-10(40)34-19-13(43)4-31(56,28(50)51)59-26(19)23(48)17(8-38)57-33(30(54)55)6-15(45)21(36-12(3)42)27(61-33)24(49)18(9-39)58-32(29(52)53)5-14(44)20(35-11(2)41)25(60-32)22(47)16(46)7-37/h13-27,37-39,43-49,56H,4-9H2,1-3H3,(H,34,40)(H,35,41)(H,36,42)(H,50,51)(H,52,53)(H,54,55)/t13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,31+,32+,33+/m0/s1	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid	891.77900	Neu5Acalpha2-8Neu5Acalpha2-8Neu5Acalpha	Neu5Aca2-8Neu5Aca2-8Neu5Aca	C33H53N3O25	[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac	N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminic acid		chebi:72327		pmid	19443021	25568069;	;formula	C33H53N3O25
chebi:8116				phorbol		Phorbol	4,9,12beta,13,20-pentahydroxy-1,6-tigliadien-3-on	C20H28O6	InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1	QGVLYPPODPLXMB-UBTYZVCOSA-N	4,9,12beta,13,20-pentahydroxytiglia-1,6-dien-3-one	C=1[C@@]2([C@@]([C@]3([C@@](C(=O)C(=C3)C)(CC1CO)O)[H])([C@H](C)[C@H]([C@@]4([C@]2(C4(C)C)[H])O)O)O)[H]	(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one	364.433		chebi:51689	chebi:3992	chebi:26878		beilstein	2341335;	;kegg	C09155;	;formula	C20H28O6;	;lipid_maps_instance	LMPR0104330001;	;cas	17673-25-5;	;pmid	27007853;	;knapsack	C00003465
chebi:39243				kinoprene		FZRBKIRIBLNOAM-WHVZTFIZSA-N	(E,E)-3,7,11-trimethyl-2,4-dodecadienoic acid 2-propynyl ester	2-propynyl (E,E)-3,7,11-trimethyl-2,4-dodecadienoate	CC(C)CCCC(C)C\\C=C\\C(C)=C\\C(=O)OCC#C	prop-2-yn-1-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate	Kinoprene	276.41372	(E,E)-2-propynyl 3,7,11-trimethyl-2,4-dodecadienoate	InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+	C18H28O2		chebi:73477		cas	42588-37-4;	;beilstein	2108959;	;kegg	C19042;	;formula	C18H28O2
chebi:35992				penams		penams		chebi:27933		formula	
chebi:23929				episterol		episterol	398.66420	InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26+,27+,28-/m1/s1	(3beta,5alpha)-ergosta-7,24(28)-dien-3-ol	[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2	5alpha-ergosta-7,24(28)-dien-3beta-ol	BTCAEOLDEYPGGE-JVAZTMFWSA-N	C28H46O	ergosta-7,24(28)-dien-3-ol		chebi:50586		beilstein	2421473;	;cas	474-68-0;	;formula	C28H46O;	;lipid_maps_instance	LMST01030115
chebi:118480				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(phenylmethyl)-1-triazolyl]ethyl]-3-oxanyl]-2-pyridinecarboxamide		GMABBLNRVHCWFG-TUNNFDKTSA-N	421.493	C23H27N5O3	C1C[C@H]([C@H](O[C@@H]1CCN2C=C(N=N2)CC3=CC=CC=C3)CO)NC(=O)C4=CC=CC=N4	InChI=1S/C23H27N5O3/c29-16-22-20(25-23(30)21-8-4-5-12-24-21)10-9-19(31-22)11-13-28-15-18(26-27-28)14-17-6-2-1-3-7-17/h1-8,12,15,19-20,22,29H,9-11,13-14,16H2,(H,25,30)/t19-,20+,22+/m0/s1				lincs	LSM-29929;	;formula	C23H27N5O3
chebi:75398				chrysoeriol 7-O-gentiobioside		C28H32O16	5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1	624.54410	chrysoeriol 7-O-diglucoside	VBQHDIZHOUCBIA-FJUFGMPQSA-N	InChI=1S/C28H32O16/c1-39-16-4-10(2-3-12(16)30)15-7-14(32)20-13(31)5-11(6-17(20)42-15)41-28-26(38)24(36)22(34)19(44-28)9-40-27-25(37)23(35)21(33)18(8-29)43-27/h2-7,18-19,21-31,33-38H,8-9H2,1H3/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1		chebi:25401		formula	C28H32O16
chebi:8826				Rhexifoline		SEQJFRYHSZPDOC-HZGVNTEJSA-N	C11H13NO3	Rhexifoline	COC(=O)c1cncc2[C@H](C)C[C@@H](O)c12	InChI=1S/C11H13NO3/c1-6-3-9(13)10-7(6)4-12-5-8(10)11(14)15-2/h4-6,9,13H,3H2,1-2H3/t6-,9-/m1/s1	207.226		chebi:33859		cas	93915-32-3;	;kegg	C09986;	;knapsack	C00001981;	;formula	C11H13NO3
chebi:4389				Deltonin		Deltonin	C45H72O17	885.045	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1	OLAMGHNQGZIWHZ-YIKYYZBWSA-N	InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1				cas	55659-75-1;	;kegg	C08894;	;knapsack	C00003571;	;formula	C45H72O17
chebi:96700				3-(4-tert-butylphenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		APMQHRQBDHMONS-NMMYMHLASA-N	514.661	InChI=1S/C27H42N6O4/c1-19-14-33(20(2)17-34)25(35)8-7-13-32-15-23(29-30-32)18-37-24(19)16-31(6)26(36)28-22-11-9-21(10-12-22)27(3,4)5/h9-12,15,19-20,24,34H,7-8,13-14,16-18H2,1-6H3,(H,28,36)/t19-,20+,24+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(C)(C)C)N=N2)[C@@H](C)CO	C27H42N6O4		chebi:24995		lincs	LSM-8079;	;formula	C27H42N6O4
chebi:108772				1-[[(2S,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO	C29H36N4O4	504.622	QINKYHPKCUNNMN-BVFVYWQFSA-N	InChI=1S/C29H36N4O4/c1-19-16-33(20(2)18-34)28(35)23-13-9-15-25(31(3)4)27(23)37-26(19)17-32(5)29(36)30-24-14-8-11-21-10-6-7-12-22(21)24/h6-15,19-20,26,34H,16-18H2,1-5H3,(H,30,36)/t19-,20+,26-/m1/s1				lincs	LSM-20171;	;formula	C29H36N4O4
chebi:93896				2-[[2-amino-4-(5-hydroxy-2-pyridinyl)-3-methyl-1-oxopentyl]amino]-2-[(2R,3R,4S,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-2-oxolanyl]acetic acid		C22H28N4O9	InChI=1S/C22H28N4O9/c1-9(13-4-3-12(28)8-24-13)10(2)15(23)20(32)25-16(22(33)34)19-17(30)18(31)21(35-19)26-6-5-11(27)7-14(26)29/h3-6,8-10,15-19,21,28,30-31H,7,23H2,1-2H3,(H,25,32)(H,33,34)/t9?,10?,15?,16?,17-,18+,19-,21-/m1/s1	MUYOCJNYLOJXQK-ZRBNDYFUSA-N	CC(C1=NC=C(C=C1)O)C(C)C(C(=O)NC([C@@H]2[C@@H]([C@@H]([C@@H](O2)N3C=CC(=O)CC3=O)O)O)C(=O)O)N	492.480		chebi:16670		lincs	LSM-4472;	;formula	C22H28N4O9
chebi:77632				unsaturated fatty acyl-CoA(4-)				chebi:77636		
chebi:110919				4-chloro-N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		LZRQCLPDICKWHD-NBOGMJGSSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl	InChI=1S/C30H44ClN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22-,23+,29+/m1/s1	C30H44ClN3O6S	610.207		chebi:24995		lincs	LSM-22363;	;formula	C30H44ClN3O6S
chebi:96679				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		500.635	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)[C@H](C)CO	C26H40N6O4	OKVDUKBBVHEMKE-FHAGJXEFSA-N	InChI=1S/C26H40N6O4/c1-19-14-31(20(2)17-33)26(34)6-5-9-32-22(13-27-28-32)18-36-25(19)16-29(3)15-21-7-8-23-24(12-21)35-11-10-30(23)4/h7-8,12-13,19-20,25,33H,5-6,9-11,14-18H2,1-4H3/t19-,20-,25+/m1/s1		chebi:24995		lincs	LSM-8058;	;formula	C26H40N6O4
chebi:83955				1,2-saturated fatty acid anion		C2H2O2R	[O-]C(=O)C[*]	1,2-saturated fatty acid		chebi:28868		formula	C2H2O2R
chebi:88251				(9Z,11E,13E,15Z)-octadecatetraenoyl-containing glycerolipid		C(\\CCCCCCCC(=O)*)=C\\C=C\\C=C\\C=C/CC	259.407	C18H27OR	a (9Z,11E,13E,15Z)-octadecatetraenoyl-containing glycerolipid		chebi:33308		formula	C18H27OR
chebi:21477				N-(L-glutamyl)-L-tyrosine		(S,S)-2-(2-aminopentanedio-1-yl)amino-3-(4-hydoxyphenyl)propanoic acid	N-(L-glutamyl)-L-tyrosine		chebi:24323		
chebi:85566				phosphatidylcholine O-30:1		phosphatidylcholine(O-30:1)	PC O-30:1	689.986302	PC(O-30:1)	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	C38H76NO7P		chebi:68489		formula	C38H76NO7P
chebi:83809				(S)-paliperidone palmitate		664.89270	CCCCCCCCCCCCCCCC(=O)O[C@H]1CCCn2c1nc(C)c(CCN1CCC(CC1)c1noc3cc(F)ccc13)c2=O	InChI=1S/C39H57FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)47-34-17-16-24-44-38(34)41-29(2)32(39(44)46)23-27-43-25-21-30(22-26-43)37-33-20-19-31(40)28-35(33)48-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3/t34-/m0/s1	(S)-paliperidone hexadecanoate	VOMKSBFLAZZBOW-UMSFTDKQSA-N	(9S)-3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-9-yl hexadecanoate	C39H57FN4O4		chebi:83808		formula	C39H57FN4O4
chebi:102733				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenoxybenzenesulfonamide		C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C	NZYQBFQVYSNMPI-PHVLTXCSSA-N	553.672	InChI=1S/C29H35N3O6S/c1-20-17-30-21(2)19-37-27-16-22(10-15-26(27)29(33)32(3)18-28(20)36-4)31-39(34,35)25-13-11-24(12-14-25)38-23-8-6-5-7-9-23/h5-16,20-21,28,30-31H,17-19H2,1-4H3/t20-,21+,28-/m1/s1	C29H35N3O6S		chebi:35618		lincs	LSM-14079;	;formula	C29H35N3O6S
chebi:129639				N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide		C25H36N2O5S	InChI=1S/C25H36N2O5S/c1-17-14-27(18(2)16-28)33(30,31)24-12-11-21(19-7-4-5-8-19)13-22(24)32-23(17)15-26(3)25(29)20-9-6-10-20/h7,11-13,17-18,20,23,28H,4-6,8-10,14-16H2,1-3H3/t17-,18-,23-/m0/s1	OORKZMYQCAZRNE-BSRJHKFKSA-N	476.631	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4CCC4)[C@@H](C)CO		chebi:35618		lincs	LSM-41190;	;formula	C25H36N2O5S
chebi:109655				7,8-dimethoxy-1,3-dihydro-3-benzazepin-2-one		CPNZASIAJKSBBH-UHFFFAOYSA-N	InChI=1S/C12H13NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h3-6H,7H2,1-2H3,(H,13,14)	219.237	COC1=C(C=C2C=CNC(=O)CC2=C1)OC	C12H13NO3				lincs	LSM-21083;	;formula	C12H13NO3
chebi:113500				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		430.545	InChI=1S/C22H34N6O3/c1-17-12-27(18(2)15-29)22(30)5-4-10-28-20(11-24-25-28)16-31-21(17)14-26(3)13-19-6-8-23-9-7-19/h6-9,11,17-18,21,29H,4-5,10,12-16H2,1-3H3/t17-,18-,21+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	NJZPXWDDBMYIMJ-OPYAIIAOSA-N	C22H34N6O3		chebi:24995		lincs	LSM-24907;	;formula	C22H34N6O3
chebi:126205				N-[(2R,3S)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		InChI=1S/C26H34F3N5O6/c1-14-11-34(15(2)13-35)24(37)19-10-18(30-22(36)8-9-26(27,28)29)6-7-20(19)39-21(14)12-33(5)25(38)31-23-16(3)32-40-17(23)4/h6-7,10,14-15,21,35H,8-9,11-13H2,1-5H3,(H,30,36)(H,31,38)/t14-,15+,21-/m0/s1	BNEDOCMZXPXXCZ-ZSDSOXJFSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@H](C)CO	569.574	C26H34F3N5O6				lincs	LSM-37772;	;formula	C26H34F3N5O6
chebi:130336				LSM-41885		C23H24FN3O3	PXSSOCWCVDYTEO-SJBKTWHCSA-N	409.454	CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F	InChI=1S/C23H24FN3O3/c1-2-3-15-4-6-16(7-5-15)22-19-12-26(13-21(29)27(19)20(22)14-28)23(30)25-18-10-8-17(24)9-11-18/h2-11,19-20,22,28H,12-14H2,1H3,(H,25,30)/t19-,20-,22+/m1/s1				lincs	LSM-41885;	;formula	C23H24FN3O3
chebi:106502				1-(3-chlorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33ClN4O4	InChI=1S/C25H33ClN4O4/c1-16-13-29(3)17(2)15-34-22-10-9-20(12-21(22)24(31)30(4)14-23(16)33-5)28-25(32)27-19-8-6-7-18(26)11-19/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17+,23-/m0/s1	489.008	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C	BTNLJZNTSQHFEG-MFEFFIJZSA-N		chebi:24995		lincs	LSM-17860;	;formula	C25H33ClN4O4
chebi:69721				Euphorbiaproliferin J		InChI=1S/C37H48O11/c1-9-13-26(41)46-29-19(2)17-37(48-22(5)40)28(29)31(45-21(4)39)36-18-43-35(8,33(37)47-32(42)23-14-11-10-12-15-23)30(36)27-24(34(27,6)7)16-25(36)44-20(3)38/h10-12,14-15,19,24-25,27-31,33H,9,13,16-18H2,1-8H3/t19-,24-,25+,27-,28+,29-,30-,31+,33+,35+,36+,37+/m0/s1	C37H48O11	668.77040	OWSWMLHRWAIDBR-FKTGJEKHSA-N	3beta-O-butyryl-5alpha,7beta,15beta-tri-O-acetyl-14alpha-Obenzoyl-6alpha,17-epoxy-14-deoxopremyrsinol	[H][C@]12C[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@@H](OC(=O)c5ccccc5)[C@]5(C[C@H](C)[C@H](OC(=O)CCC)[C@]5([H])[C@H]3OC(C)=O)OC(C)=O)[C@]4([H])[C@@]1([H])C2(C)C		chebi:50477		pmid	21928782;	;formula	C37H48O11
chebi:101091				N-[(2R,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxybenzamide		CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4OC)CC(=O)NCCC5=CC=NC=C5	C31H34N4O6	558.626	InChI=1S/C31H34N4O6/c1-35-25-9-8-22(18-29(36)33-16-13-20-11-14-32-15-12-20)41-28(25)19-40-27-10-7-21(17-24(27)31(35)38)34-30(37)23-5-3-4-6-26(23)39-2/h3-7,10-12,14-15,17,22,25,28H,8-9,13,16,18-19H2,1-2H3,(H,33,36)(H,34,37)/t22-,25+,28+/m1/s1	PQVOHAVDCPBJEV-ATILKMQGSA-N		chebi:22702		lincs	LSM-12461;	;formula	C31H34N4O6
chebi:108800				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		NYPOLWMMHTZHKU-ZRLASMASSA-N	C32H44N4O7	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	596.716	InChI=1S/C32H44N4O7/c1-22-17-36(23(2)20-37)32(39)16-25-15-26(33-31(38)8-9-35-10-12-40-13-11-35)5-7-27(25)43-30(22)19-34(3)18-24-4-6-28-29(14-24)42-21-41-28/h4-7,14-15,22-23,30,37H,8-13,16-21H2,1-3H3,(H,33,38)/t22-,23-,30-/m0/s1				lincs	LSM-20199;	;formula	C32H44N4O7
chebi:101230				1-[(2R,3S)-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]urea		DMFJOGMIMQDBLX-NXMSCROESA-N	C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)CC2=CC3=C(C=C2)OCO3)OC	InChI=1S/C25H34FN3O5/c1-17(12-29(18(2)15-30)25(31)27-21-8-6-20(26)7-9-21)24(32-4)14-28(3)13-19-5-10-22-23(11-19)34-16-33-22/h5-11,17-18,24,30H,12-16H2,1-4H3,(H,27,31)/t17-,18+,24-/m1/s1	475.554	C25H34FN3O5				lincs	LSM-12598;	;formula	C25H34FN3O5
chebi:101275				N-[(5S,6S,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzenesulfonamide		InChI=1S/C31H38FN3O6S/c1-21-17-35(18-23-9-6-7-12-28(23)32)22(2)20-41-29-15-24(13-14-27(29)31(36)34(3)19-30(21)40-5)33-42(37,38)26-11-8-10-25(16-26)39-4/h6-16,21-22,30,33H,17-20H2,1-5H3/t21-,22+,30+/m0/s1	C31H38FN3O6S	599.716	WUHLCXCEWBJVDE-IABYTQIASA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4F		chebi:24995		lincs	LSM-12642;	;formula	C31H38FN3O6S
chebi:130373				1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-[(2-methoxyphenyl)methyl]-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		CC(=O)N1CC2(CCN(CC2)CC3=CC=CC=C3OC)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C	NQEZVMQIEYGDLX-XMMPIXPASA-N	C28H35N3O4	477.596	InChI=1S/C28H35N3O4/c1-19(33)31-18-28(11-13-30(14-12-28)16-20-7-5-6-8-25(20)35-4)26-22-10-9-21(34-3)15-23(22)29(2)27(26)24(31)17-32/h5-10,15,24,32H,11-14,16-18H2,1-4H3/t24-/m1/s1				lincs	LSM-41922;	;formula	C28H35N3O4
chebi:38981				boranylidene		borylenes	boranylidenes	RB	borenes				formula	RB
chebi:116346				2-[4-(difluoromethylthio)anilino]benzoic acid [2-(cyclopropylamino)-2-oxoethyl] ester		InChI=1S/C19H18F2N2O3S/c20-19(21)27-14-9-7-12(8-10-14)22-16-4-2-1-3-15(16)18(25)26-11-17(24)23-13-5-6-13/h1-4,7-10,13,19,22H,5-6,11H2,(H,23,24)	C19H18F2N2O3S	C1CC1NC(=O)COC(=O)C2=CC=CC=C2NC3=CC=C(C=C3)SC(F)F	392.421	GUOFRHAUOGBFPY-UHFFFAOYSA-N		chebi:36054		lincs	LSM-27800;	;formula	C19H18F2N2O3S
chebi:101880				N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-cyclopropylacetamide		394.893	InChI=1S/C20H27ClN2O4/c21-15-5-3-14(4-6-15)11-22-19(25)10-16-7-8-17(18(12-24)27-16)23-20(26)9-13-1-2-13/h3-6,13,16-18,24H,1-2,7-12H2,(H,22,25)(H,23,26)/t16-,17+,18+/m0/s1	QFAVGRCFIOJHOR-RCCFBDPRSA-N	C1C[C@H]([C@H](O[C@@H]1CC(=O)NCC2=CC=C(C=C2)Cl)CO)NC(=O)CC3CC3	C20H27ClN2O4				lincs	LSM-13241;	;formula	C20H27ClN2O4
chebi:50000				tetraxenonogold(2+)		AuXe4	FIAFJDZYGVZLAJ-UHFFFAOYSA-N	[Xe][Au++]([Xe])([Xe])[Xe]	tetraxenonidogold(2+)	[AuXe4](2+)	InChI=1S/Au.4Xe/q+2;;;;	722.12655				gmelin	1524944	1818633;	;formula	AuXe4
chebi:78588				6-linalyl-2-O,3-dimethylflaviolin-7-olate		6-(3,7-dimethylocta-1,6-dien-3-yl)-5-hydroxy-7-oxido-2-methoxy-3-methylnaphthalene-1,4-dione	369.43140	C22H25O5	VOXTWWMONIHUIK-UHFFFAOYSA-M	InChI=1S/C22H26O5/c1-7-22(5,10-8-9-12(2)3)17-15(23)11-14-16(20(17)26)18(24)13(4)21(27-6)19(14)25/h7,9,11,23,26H,1,8,10H2,2-6H3/p-1	COC1=C(C)C(=O)c2c(O)c(c([O-])cc2C1=O)C(C)(CCC=C(C)C)C=C	3-(3,7-dimethylocta-1,6-dien-3-yl)-4-hydroxy-7-methoxy-6-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-olate	6-linalyl-2-O,3-dimethylflaviolin				pmid	20937800;	;formula	C22H25O5;	;metacyc	CPD-16659
chebi:16048		chebi:8782	chebi:21128	chebi:42517	chebi:15017	chebi:13318		FMNH2		Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c2cc1C	InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1	YTNIXZGTHTVJBW-SCRDCRAPSA-N	Reduced FMN	1,5-dihydroriboflavin 5'-(dihydrogen phosphate)	1-deoxy-1-(7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol	C17H23N4O9P	458.35984	flavin mononucleotide (reduced)	FMNH2	FMNH		chebi:24041		cas	5666-16-0;	;kegg	C01847;	;hmdb	HMDB01142;	;come	MOL000044;	;formula	C17H23N4O9P;	;beilstein	1234695;	;metacyc	FMNH2;	;reaxys	1234695;	;pmid	22770225
chebi:9250				Staphidine		CN1C[C@@H]2CC3=C(CC[C@@]45CC6[C@@H](C=C34)[C@]63CC[C@@]4(C[C@]67CC[C@H]8[C@]9%10CCC[C@@]8(C)CN(C)C9C6C[C@H]4C[C@H]7%10)O[C@@H]53)[C@@](C)(C2)C1	MIQIFBIWUBAPTB-KJQQCQNYSA-N	InChI=1S/C42H58N2O/c1-36-8-5-9-42-32(36)7-11-39-21-40(25(16-33(39)42)15-30(39)34(42)44(4)23-36)12-13-41-29-17-28-26-14-24-18-37(2,22-43(3)20-24)27(26)6-10-38(28,19-31(29)41)35(41)45-40/h17,24-25,29-35H,5-16,18-23H2,1-4H3/t24?,25-,29+,30?,31?,32+,33+,34?,35-,36-,37-,38+,39+,40-,41+,42-/m0/s1	606.924	Staphidine	C42H58N2O				cas	59588-15-7;	;kegg	C08712;	;knapsack	C00001668;	;formula	C42H58N2O
chebi:53023				glycan G10595		(C5H8)nC72H124N2O47P2		chebi:15926		formula	(C5H8)nC72H124N2O47P2
chebi:73204				ceramide phosphoethanolamine		C6H13N2O6PR2	N-acylceramide phosphoethanolamines	NCCOP(O)(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	ceramide phosphoethanolamines	N-acylceramide phosphoethanolamine		chebi:35786		lipid_maps_class	LMSP0302;	;formula	C6H13N2O6PR2
chebi:18378		chebi:6534	chebi:12050		4alpha-methyl-5alpha-cholest-7-en-3beta-ol		Methostenol	4alpha-methyl-5alpha-cholest-7-en-3beta-ol	C28H48O	InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,26+,27-,28+/m1/s1	LMYZQUNLYGJIHI-SPONXPENSA-N	[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	4alpha-Methyl-5alpha-cholest-7-en-3beta-ol	Lophenol	4-Methylcholest-7-en-3-ol	400.68012		chebi:36836		cas	481-25-4;	;kegg	C08825;	;knapsack	C00003659;	;formula	C28H48O;	;lipid_maps_instance	LMST01010094
chebi:70840				methyl 3-hydroxypiperidine-1-carboxylate		COC(=O)N1CCCC(O)C1	methyl 3-hydroxypiperidine-1-carboxylate	WTXSKBFLNOWQNF-UHFFFAOYSA-N	C7H13NO3	InChI=1S/C7H13NO3/c1-11-7(10)8-4-2-3-6(9)5-8/h6,9H,2-5H2,1H3	159.18300		chebi:23003	chebi:48630	chebi:35681		reaxys	4308313;	;formula	C7H13NO3;	;pmid	22770225
chebi:102494				(3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid		SQSYVIJPLUBFQG-MYJVBWMHSA-N	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)OC)C(=O)O	C27H30N2O5S	494.605	InChI=1S/C27H30N2O5S/c1-27(2,3)35(33)29-16-20-15-22(26(31)32)28-25(24(20)23(29)11-12-30)19-9-5-7-17(13-19)18-8-6-10-21(14-18)34-4/h5-10,13-15,23,30H,11-12,16H2,1-4H3,(H,31,32)/t23-,35?/m0/s1				lincs	LSM-13843;	;formula	C27H30N2O5S
chebi:31617				2-deoxy-2-((18)F)fluoro-alpha-D-glucose		181.14948	2-deoxy-2-(fluoro-(18)F)-alpha-D-glucopyranose	ZCXUVYAZINUVJD-AHXZWLDOSA-N	2-deoxy-2-((18)F)fluoro-alpha-D-glucopyranose	(18)FDG	Fludeoxyglucose F18	2-(fluoro-(18)F)-2-deoxy-alpha-glucopyranose	InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1/i7-1	[H][C@]1([18F])[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	C6H11FO5		chebi:49130	chebi:49132		beilstein	8911359;	;cas	105851-17-0;	;kegg	D01843;	;formula	C6H11FO5
chebi:7328				2-methylaminoethylphosphonic acid		C3H10NO3P	CNCCP(O)(O)=O	InChI=1S/C3H10NO3P/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)	N-methyl-2-aminoethylphosphonic acid	KMMKKNKMHUQJAW-UHFFFAOYSA-N	N-monomethyl-2-aminoethylphosphonic acid	[2-(methylamino)ethyl]phosphonic acid	139.09020				kegg	C05679;	;reaxys	1853968;	;formula	C3H10NO3P
chebi:96231				4-fluoro-N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		C26H29FN4O5S	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=NC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	InChI=1S/C26H29FN4O5S/c1-17-14-31(18(2)16-32)26(33)23-12-20(19-8-10-28-11-9-19)13-29-25(23)36-24(17)15-30(3)37(34,35)22-6-4-21(27)5-7-22/h4-13,17-18,24,32H,14-16H2,1-3H3/t17-,18+,24+/m1/s1	OLGOXCLKPVLFFW-YTZAWJCFSA-N	528.598				lincs	LSM-7610;	;formula	C26H29FN4O5S
chebi:81493				2',4'-Dihydroxycinnamic acid		135.14000	C8H7O2	Oc1ccc(\\C=C\\[*])c(O)c1				kegg	C18089;	;formula	C8H7O2
chebi:79660				3-Methoxy-D-homoestra-1,3,5(10),8-tetraen-17abeta-ol		COc1ccc2c(CCC3=C2CC[C@]2(C)[C@@H](O)CCC[C@@H]32)c1	C20H26O2	NVNOGUBWHDSNGO-UFYCRDLUSA-N	298.41920	InChI=1S/C20H26O2/c1-20-11-10-16-15-9-7-14(22-2)12-13(15)6-8-17(16)18(20)4-3-5-19(20)21/h7,9,12,18-19,21H,3-6,8,10-11H2,1-2H3/t18-,19-,20-/m0/s1				kegg	C15142;	;formula	C20H26O2
chebi:95840				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide		InChI=1S/C23H35N5O5S/c1-17-8-5-6-9-22(17)34(31,32)26(4)14-21-18(2)13-27(19(3)15-29)23(30)10-7-11-28-20(16-33-21)12-24-25-28/h5-6,8-9,12,18-19,21,29H,7,10-11,13-16H2,1-4H3/t18-,19+,21-/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)[C@H](C)CO	C23H35N5O5S	493.621	PKTOTAWSKYPRKJ-ZVDOUQERSA-N		chebi:24995		lincs	LSM-7219;	;formula	C23H35N5O5S
chebi:105939				2-(2-oxolanylmethyl)benzo[de]isoquinoline-1,3-dione		ZOASFBHPCHNXHZ-UHFFFAOYSA-N	C17H15NO3	C1CC(OC1)CN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O	InChI=1S/C17H15NO3/c19-16-13-7-1-4-11-5-2-8-14(15(11)13)17(20)18(16)10-12-6-3-9-21-12/h1-2,4-5,7-8,12H,3,6,9-10H2	281.307				lincs	LSM-17300;	;formula	C17H15NO3
chebi:101806				(3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-pyridinyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		598.714	C33H34N4O5S	InChI=1S/C33H34N4O5S/c1-33(2,3)43(40)37-19-25-16-26(32(39)35-17-21-9-10-28-29(14-21)42-20-41-28)36-31(30(25)27(37)11-13-38)23-7-4-6-22(15-23)24-8-5-12-34-18-24/h4-10,12,14-16,18,27,38H,11,13,17,19-20H2,1-3H3,(H,35,39)/t27-,43-/m0/s1	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CN=CC=C4)C(=O)NCC5=CC6=C(C=C5)OCO6	JSQFWOWYOCZIMF-AMDSOUHQSA-N				lincs	LSM-13168;	;formula	C33H34N4O5S
chebi:27240				uridin-5-yloxyacetic acid		InChI=1S/C11H14N2O9/c14-2-5-7(17)8(18)10(22-5)13-1-4(21-3-6(15)16)9(19)12-11(13)20/h1,5,7-8,10,14,17-18H,2-3H2,(H,15,16)(H,12,19,20)/t5-,7-,8-,10-/m1/s1	o(5)u	318.23690	RVCNQQGZJWVLIP-VPCXQMTMSA-N	5-(carboxymethoxy)uridine	Uridine-5-oxyacetic acid	C11H14N2O9	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(OCC(O)=O)c(=O)[nH]c1=O		chebi:27242	chebi:25384		cas	28144-25-4;	;reaxys	848581;	;formula	C11H14N2O9
chebi:84318				cholesteryl pentadecanoate		15:0 cholesteryl ester	611.03580	CCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C	CE(15:0)	InChI=1S/C42H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-40(43)44-35-27-29-41(5)34(31-35)23-24-36-38-26-25-37(33(4)21-19-20-32(2)3)42(38,6)30-28-39(36)41/h23,32-33,35-39H,7-22,24-31H2,1-6H3/t33-,35+,36+,37-,38+,39+,41+,42-/m1/s1	C42H74O2	(3beta)-cholest-5-en-3-yl pentadecanoate	BDBPUUADYAQHAV-VUFYKUQQSA-N		chebi:17002		reaxys	6546372;	;formula	C42H74O2;	;lipid_maps_instance	LMST01020027
chebi:119028				N-[3-(dimethylamino)propyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C17H32N4O4/c1-12(2)19-17(24)20-14-7-6-13(25-15(14)11-22)10-16(23)18-8-5-9-21(3)4/h6-7,12-15,22H,5,8-11H2,1-4H3,(H,18,23)(H2,19,20,24)/t13-,14-,15-/m0/s1	LJGUQBBKFZFLJA-KKUMJFAQSA-N	C17H32N4O4	CC(C)NC(=O)N[C@H]1C=C[C@H](O[C@H]1CO)CC(=O)NCCCN(C)C	356.461				lincs	LSM-30477;	;formula	C17H32N4O4
chebi:120625				2,4-dinitro-N-[[2-(2-pyridinyl)cyclohexylidene]amino]aniline		InChI=1S/C17H17N5O4/c23-21(24)12-8-9-16(17(11-12)22(25)26)20-19-15-7-2-1-5-13(15)14-6-3-4-10-18-14/h3-4,6,8-11,13,20H,1-2,5,7H2	355.349	C17H17N5O4	OXWJCYWFEMNOSV-UHFFFAOYSA-N	C1CCC(=NNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(C1)C3=CC=CC=N3				lincs	LSM-32067;	;formula	C17H17N5O4
chebi:92735				3-phenyl-1H-pyrazole-5-carboxylic acid		QBPUOAJBMXXBNU-UHFFFAOYSA-N	188.183	C10H8N2O2	InChI=1S/C10H8N2O2/c13-10(14)9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)	C1=CC=C(C=C1)C2=NNC(=C2)C(=O)O				lincs	LSM-2926;	;formula	C10H8N2O2
chebi:114328				N-(4-methoxyphenyl)-2-(N-methylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide		InChI=1S/C23H21N3O6/c1-25(16-6-4-3-5-7-16)22(23(27)24-15-8-10-17(30-2)11-9-15)18-12-20-21(32-14-31-20)13-19(18)26(28)29/h3-13,22H,14H2,1-2H3,(H,24,27)	HYKIXFONZOPOFC-UHFFFAOYSA-N	435.430	C23H21N3O6	CN(C1=CC=CC=C1)C(C2=CC3=C(C=C2[N+](=O)[O-])OCO3)C(=O)NC4=CC=C(C=C4)OC		chebi:22475		lincs	LSM-25788;	;formula	C23H21N3O6
chebi:107230				3-[(4,6-dimethyl-2-pyrimidinyl)thio]-N,N-dimethylpropanamide		QOHMBVSRFLFYJG-UHFFFAOYSA-N	CC1=CC(=NC(=N1)SCCC(=O)N(C)C)C	C11H17N3OS	InChI=1S/C11H17N3OS/c1-8-7-9(2)13-11(12-8)16-6-5-10(15)14(3)4/h7H,5-6H2,1-4H3	239.339		chebi:35683		lincs	LSM-18584;	;formula	C11H17N3OS
chebi:130963				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		590.734	InChI=1S/C29H42N4O7S/c1-20-17-33(21(2)19-34)29(36)25-16-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)40-22(3)8-6-7-15-39-27(20)18-32(4)41(5,37)38/h9-14,16,20-22,27,34H,6-8,15,17-19H2,1-5H3,(H,31,35)/t20-,21+,22-,27+/m0/s1	RGRLROMATPOZOC-JLFWUPFSSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C	C29H42N4O7S		chebi:24995		lincs	LSM-42511;	;formula	C29H42N4O7S
chebi:133857				azanigerone F		InChI=1S/C15H16O6/c1-8(16)4-11-5-10-6-13(18)15(3,21-9(2)17)14(19)12(10)7-20-11/h5-8,16H,4H2,1-3H3	C1=2C(=CC(C(C1=O)(OC(C)=O)C)=O)C=C(OC2)CC(O)C	292.285	C15H16O6	BVMZQOLNAJZMBO-UHFFFAOYSA-N				formula	C15H16O6
chebi:69244				Pyridinopyrone C		335.397	C=1N=CC(/C=C/C=C/C=C(/C=C/C=2OC(C(=C(C2)OC)C)=O)\\C)=CC1	IJOSQPCSTPSGHH-LVZZCUJTSA-N	C21H21NO3	InChI=1S/C21H21NO3/c1-16(8-5-4-6-9-18-10-7-13-22-15-18)11-12-19-14-20(24-3)17(2)21(23)25-19/h4-15H,1-3H3/b5-4+,9-6+,12-11+,16-8+	4-methoxy-3-methyl-6-[(1E,3E,5E,7E)-3-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one		chebi:75885		pmid	21751787;	;formula	C21H21NO3
chebi:53499				D-GalNAc-(1->4)-D-GlcNAc-(1->6)-[D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc-(1->3)]-D-GalNAc-ol		DGNPKBLOCYSIMC-ZVEYZVCBSA-N	1182.13500	InChI=1S/C46H79N5O30/c1-13-29(63)36(70)37(71)46(73-13)81-41-28(51-18(6)61)45(77-24(11-56)40(41)80-44-26(49-16(4)59)34(68)32(66)22(9-54)75-44)78-38(19(7-52)47-14(2)57)30(64)20(62)12-72-42-27(50-17(5)60)35(69)39(23(10-55)76-42)79-43-25(48-15(3)58)33(67)31(65)21(8-53)74-43/h13,19-46,52-56,62-71H,7-12H2,1-6H3,(H,47,57)(H,48,58)(H,49,59)(H,50,60)(H,51,61)/t13-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41+,42?,43?,44?,45?,46?/m0/s1	HPG-Beta2-N7a	C46H79N5O30	2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl-(1->6)-[2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-[6-deoxy-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactitol	N-acetyl-D-galactosaminyl-(1->4)-N-acetyl-D-glucosaminyl-(1->6)-[N-acetyl-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-D-glucosaminyl-(1->3)]-N-acetyl-D-galactosaminitol	C[C@@H]1OC(O[C@@H]2[C@@H](NC(C)=O)C(O[C@H](CO)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)COC2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O				pmid	2817893;	;formula	C46H79N5O30
chebi:26738				sphingenine		C18H37NO2	sphingenines		chebi:46963		formula	C18H37NO2
chebi:102529				2-[(3S,6aS,8S,10aS)-1-(3-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(1-piperidinyl)ethanone		InChI=1S/C22H31ClN2O6S/c23-16-5-4-6-19(11-16)32(28,29)25-13-17(26)14-30-15-21-20(25)8-7-18(31-21)12-22(27)24-9-2-1-3-10-24/h4-6,11,17-18,20-21,26H,1-3,7-10,12-15H2/t17-,18-,20-,21+/m0/s1	487.011	WUWHFUUUQPRUMO-JYAXBFRTSA-N	C1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3S(=O)(=O)C4=CC(=CC=C4)Cl)O	C22H31ClN2O6S		chebi:35358		lincs	LSM-13876;	;formula	C22H31ClN2O6S
chebi:99069				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-2-[4-morpholinyl(oxo)methyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizin-6-one		C23H27N3O5	COC1=CC=C(C=C1)C2=CC=C3[C@H]4[C@@H](CN3C2=O)[C@@H]([C@H](N4)C(=O)N5CCOCC5)CO	425.478	RQVCODLPKQRLQQ-MMKMLUHNSA-N	InChI=1S/C23H27N3O5/c1-30-15-4-2-14(3-5-15)16-6-7-19-20-17(12-26(19)22(16)28)18(13-27)21(24-20)23(29)25-8-10-31-11-9-25/h2-7,17-18,20-21,24,27H,8-13H2,1H3/t17-,18-,20+,21-/m0/s1				lincs	LSM-10448;	;formula	C23H27N3O5
chebi:119518				1-[[(2S,3S)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-fluorophenyl)-1-methylurea		SHPIGGYHGMASQB-HOOSLVGPSA-N	C27H33FN4O4	496.575	InChI=1S/C27H33FN4O4/c1-17-14-32(18(2)16-33)26(34)23-11-20(19-7-4-5-8-19)13-29-25(23)36-24(17)15-31(3)27(35)30-22-10-6-9-21(28)12-22/h6-7,9-13,17-18,24,33H,4-5,8,14-16H2,1-3H3,(H,30,35)/t17-,18+,24+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)F)[C@H](C)CO				lincs	LSM-30965;	;formula	C27H33FN4O4
chebi:109504				2-(2-ethoxyphenyl)-5,6-dimethyl-1,3-dihydroisoindole		CCOC1=CC=CC=C1N2CC3=CC(=C(C=C3C2)C)C	267.366	InChI=1S/C18H21NO/c1-4-20-18-8-6-5-7-17(18)19-11-15-9-13(2)14(3)10-16(15)12-19/h5-10H,4,11-12H2,1-3H3	DIHHLRLLBQWWDB-UHFFFAOYSA-N	C18H21NO				lincs	LSM-20902;	;formula	C18H21NO
chebi:50236				trimercury(2+)		trimercury cation	trimercury(2+)	[Hg+][Hg][Hg+]	PDBOWILBZCIIPN-UHFFFAOYSA-N	601.77000	Hg3(2+)	InChI=1S/3Hg/q;2*+1	trimercury(2+) ion	Hg3				gmelin	773693;	;formula	Hg3
chebi:91864				2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid		CC(C)C(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)Br	InChI=1S/C17H18BrNO4S/c1-11(2)16(17(20)21)19-24(22,23)15-9-5-13(6-10-15)12-3-7-14(18)8-4-12/h3-11,16,19H,1-2H3,(H,20,21)	GJOCABIDMCKCEG-UHFFFAOYSA-N	412.299	C17H18BrNO4S				lincs	LSM-1790;	;formula	C17H18BrNO4S
chebi:102401				2-[(2S,4aS,12aR)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		InChI=1S/C23H25FN2O7S/c1-26-19-9-6-16(12-22(27)31-2)33-21(19)13-32-20-10-5-15(11-18(20)23(26)28)25-34(29,30)17-7-3-14(24)4-8-17/h3-5,7-8,10-11,16,19,21,25H,6,9,12-13H2,1-2H3/t16-,19-,21-/m0/s1	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CC(=O)OC	C23H25FN2O7S	QOIMCQVGUSYUFV-LRQRDZAKSA-N	492.519		chebi:35358		lincs	LSM-13752;	;formula	C23H25FN2O7S
chebi:30693				cis-tetrakis[dimethyl(phenyl)phosphane]bis(dinitrogen)molybdenum		LDPFEPHNZHOPME-UHFFFAOYSA-N	C[P-](C)(c1ccccc1)[Mo+4]([N]#N)([N]#N)([P-](C)(C)c1ccccc1)([P-](C)(C)c1ccccc1)[P-](C)(C)c1ccccc1	(OC-6-22)-tetrakis[dimethyl(phenyl)phosphane]bis(dinitrogen)molybdenum	C32H44MoN4P4	704.55376	cis-[Mo(N2)2(PMe2Ph)4]	InChI=1S/4C8H11P.Mo.2N2/c4*1-9(2)8-6-4-3-5-7-8;;2*1-2/h4*3-7H,1-2H3;;;				gmelin	161357;	;formula	C32H44MoN4P4;	;molbase	731
chebi:61059				N-hippuryl-N(6)-(carboxymethyl)lysine		OC(=O)CNCCCCC(NC(=O)CNC(=O)c1ccccc1)C(O)=O	N-benzoylglycyl-N(6)-(carboxymethyl)lysine	C17H23N3O6	InChI=1S/C17H23N3O6/c21-14(10-19-16(24)12-6-2-1-3-7-12)20-13(17(25)26)8-4-5-9-18-11-15(22)23/h1-3,6-7,13,18H,4-5,8-11H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)	365.38100	hippuryl-CML	N-hippuryl-N(epsilon)-(carboxymethyl)lysine	BDMUCHNQCKRUAO-UHFFFAOYSA-N				pmid	8672512;	;formula	C17H23N3O6
chebi:126678				[(3aS,4S,9bS)-1-[(2-methoxyphenyl)methyl]-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		C28H28N2O2	InChI=1S/C28H28N2O2/c1-32-27-10-6-5-9-22(27)18-30-16-15-23-26(19-31)29-25-14-13-21(17-24(25)28(23)30)12-11-20-7-3-2-4-8-20/h2-10,13-14,17,23,26,28-29,31H,15-16,18-19H2,1H3/t23-,26+,28-/m0/s1	COC1=CC=CC=C1CN2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C#CC5=CC=CC=C5)N[C@@H]3CO	MENQJJQMXIRPEC-AQHOXQCLSA-N	424.535				lincs	LSM-38241;	;formula	C28H28N2O2
chebi:59071				homofenazine		2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}-1,4-diazepan-1-yl)ethan-1-ol	Homofenazinum	451.54800	Homofenazina	LOHNHQLZFYCAEQ-UHFFFAOYSA-N	Hexahydro-4-(3-(2-(trifluoromethyl)phenothiazin-10-yl)propyl)-1H-1,4-diazepine-1-ethanol	OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1	homofenazine	Hexahydro-4-(3-(2-(trifluoromethyl)phenothiazin-10-yl)propyl)-1H-1,4-diazepin-1-ethanol	C23H28F3N3OS	InChI=1S/C23H28F3N3OS/c24-23(25,26)18-7-8-22-20(17-18)29(19-5-1-2-6-21(19)31-22)12-4-11-27-9-3-10-28(14-13-27)15-16-30/h1-2,5-8,17,30H,3-4,9-16H2				cas	3833-99-6;	;formula	C23H28F3N3OS;	;beilstein	632868;	;patent	DE1160442	GB904242;	;pmid	1650428	5722168;	;reaxys	632868
chebi:102840				LSM-14186		InChI=1S/C26H27N3O4/c1-28-22-14-29-21(13-12-19(26(29)32)16-8-10-18(33-2)11-9-16)24(28)23(20(22)15-30)25(31)27-17-6-4-3-5-7-17/h3-13,20,22-24,30H,14-15H2,1-2H3,(H,27,31)/t20-,22-,23+,24+/m0/s1	445.511	CN1[C@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)OC)[C@@H]1[C@@H]([C@H]2CO)C(=O)NC5=CC=CC=C5	NFYJHTUTLOTQBL-IQFVJIFQSA-N	C26H27N3O4				lincs	LSM-14186;	;formula	C26H27N3O4
chebi:104202				4-[[1-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]benzoic acid methyl ester		COC(=O)C1=CC=C(C=C1)NC(=O)CNCC2=CC=NC=C2	InChI=1S/C16H17N3O3/c1-22-16(21)13-2-4-14(5-3-13)19-15(20)11-18-10-12-6-8-17-9-7-12/h2-9,18H,10-11H2,1H3,(H,19,20)	C16H17N3O3	299.325	ILEOUAHJEOKIKW-UHFFFAOYSA-N		chebi:48470		lincs	LSM-15566;	;formula	C16H17N3O3
chebi:9177				sodium deoxycholate		[Na+].[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC([O-])=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2	InChI=1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1	FHHPUSMSKHSNKW-SMOYURAASA-M	C24H39O4.Na	sodium 7-deoxycholate	sodium deoxycholate	414.55383	deoxycholate sodium	sodium desoxycholate	C24H39NaO4	Sodium deoxycholate	sodium 3alpha,12alpha-dihydroxy-5beta-cholan-24-oate	desoxycholate sodium	deoxycholic acid sodium salt				beilstein	3643164;	;cas	302-95-4;	;kegg	C11171;	;gmelin	1775786;	;formula	C24H39O4.Na	C24H39NaO4
chebi:99130				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		InChI=1S/C27H32N2O6/c1-33-19-8-5-16(6-9-19)14-28-25(31)13-20-12-22-21-11-18(29-27(32)17-3-2-4-17)7-10-23(21)35-26(22)24(15-30)34-20/h5-11,17,20,22,24,26,30H,2-4,12-15H2,1H3,(H,28,31)(H,29,32)/t20-,22-,24-,26+/m1/s1	C27H32N2O6	COC1=CC=C(C=C1)CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5	480.554	QQFSWHWRRZLIPD-DFICYWPVSA-N				lincs	LSM-10509;	;formula	C27H32N2O6
chebi:122389				2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[[(2-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		439.505	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3OC	WADXMENNSPGANR-MDRHQERFSA-N	C24H29N3O5	InChI=1S/C24H29N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-13,16,18,20,22,28H,14-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18-,20+,22+/m1/s1				lincs	LSM-33832;	;formula	C24H29N3O5
chebi:103428				N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		TYGOPRMPKRHVEQ-CAFXQFFASA-N	C32H47N5O6	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3	InChI=1S/C32H47N5O6/c1-21(2)34-32(41)35-26-10-11-28-27(17-26)31(40)37(23(4)20-38)18-22(3)29(42-16-8-7-9-24(5)43-28)19-36(6)30(39)25-12-14-33-15-13-25/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H2,34,35,41)/t22-,23+,24+,29-/m1/s1	597.747		chebi:24995		lincs	LSM-14772;	;formula	C32H47N5O6
chebi:103545				1-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	C35H47N5O5	617.780	InChI=1S/C35H47N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,41H,8-10,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26-,27+,33-/m0/s1	LMYACBAJSFEPOG-IULAASEQSA-N		chebi:24995		lincs	LSM-14889;	;formula	C35H47N5O5
chebi:64310		chebi:77554		crizotinib		C21H22Cl2FN5O	3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine	PF 2341066	450.33700	(R)-crizotinib	KTEIFNKAUNYNJU-GFCCVEGCSA-N	crizotinib	crizotinibum	C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl	PF-2341066	InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1		chebi:77562		wikipedia	Crizotinib;	;lincs	LSM-1027;	;kegg	D09731;	;formula	C21H22Cl2FN5O;	;cas	877399-52-5;	;pmid	24444403	22321987	22435662	22443113	24427836	22235099	22316363	22397764	24491302	22311682	24486291	24455567	21308771	22191798	22129984	22323827	22282074	22277784	22215748	22233293	22129595	24556908	22385925;	;reaxys	12133926
chebi:58900				UDP-2-acetamido-2-deoxy-D-glucuronate(3-)		DZOGQXKQLXAPND-ACRSNYEWSA-K	uridine 5-{3-[2-(acetylamino)-2-deoxy-D-glucopyranosyluronate] diphosphate}	618.31340	C17H22N3O18P2	UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate trianion	InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8-,9-,10-,11+,12-,13+,14-,16?/m1/s1	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O		chebi:63551		formula	C17H22N3O18P2
chebi:5132				flutamide		4'-nitro-3'-trifluoromethylisobutyranilide	Eulexin	InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)	flutamidum	CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O	C11H11F3N2O3	flutamide	flutamida	Flutamide	Niftolide	niftolid	MKXKFYHWDHIYRV-UHFFFAOYSA-N	2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide	alpha,alpha,alpha-trifluoro-2-methyl-4'-nitro-m-propionotoluidide	276.21180		chebi:29347		wikipedia	Flutamide;	;cas	13311-84-7;	;lincs	LSM-2621;	;kegg	C07653	D00586;	;formula	C11H11F3N2O3;	;drugbank	DB00499;	;beilstein	2157663;	;patent	DE2130450	DE2261293	US3847988
chebi:57700				2-methyl-3-oxopropanoate		2-methyl-3-oxopropanoate	C4H5O3	InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1	101.08070	VOKUMXABRRXHAR-UHFFFAOYSA-M	CC(C=O)C([O-])=O		chebi:35973		formula	C4H5O3
chebi:105502				3-acetamido-N-[4-(4-methylsulfonylphenyl)-2-thiazolyl]-3-phenyl-N-prop-2-enylpropanamide		C24H25N3O4S2	CC(=O)NC(CC(=O)N(CC=C)C1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)C)C3=CC=CC=C3	483.606	InChI=1S/C24H25N3O4S2/c1-4-14-27(23(29)15-21(25-17(2)28)18-8-6-5-7-9-18)24-26-22(16-32-24)19-10-12-20(13-11-19)33(3,30)31/h4-13,16,21H,1,14-15H2,2-3H3,(H,25,28)	IKJIOKLLFRSHTA-UHFFFAOYSA-N				lincs	LSM-16865;	;formula	C24H25N3O4S2
chebi:132352				triptoquinone A		(4aS,10aS)-1,4a-dimethyl-5,8-dioxo-7-(propan-2-yl)-3,4,4a,5,8,9,10,10a-octahydrophenanthrene-2-carboxylic acid	C20H24O4	InChI=1S/C20H24O4/c1-10(2)14-9-16(21)17-13(18(14)22)5-6-15-11(3)12(19(23)24)7-8-20(15,17)4/h9-10,15H,5-8H2,1-4H3,(H,23,24)/t15-,20-/m0/s1	(4aS-trans)-3,4,4a,5,8,9,10,10a-Octahydro-1,4a-dimethyl-7-(1-methylethyl)-5,8-dioxo-2-phenanthrenecarboxylic acid	328.403	O=C1C=2[C@@]3([C@@](CCC2C(=O)C(=C1)C(C)C)(C(=C(CC3)C(O)=O)C)[H])C	PDPFWAJAYGLYHD-YWZLYKJASA-N		chebi:36130	chebi:25830	chebi:79020		cas	142950-86-5;	;reaxys	5450180;	;knapsack	C00035774;	;formula	C20H24O4;	;pmid	8702429	25047514	8699928
chebi:99214				2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-phenylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide		CUJGJHGFROPBKV-BGWNEDDSSA-N	C27H33N3O6	InChI=1S/C27H33N3O6/c1-30-22-10-9-20(16-25(31)28-12-13-34-2)36-24(22)17-35-23-11-8-19(15-21(23)27(30)33)29-26(32)14-18-6-4-3-5-7-18/h3-8,11,15,20,22,24H,9-10,12-14,16-17H2,1-2H3,(H,28,31)(H,29,32)/t20-,22+,24+/m0/s1	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CC=C4)CC(=O)NCCOC	495.568		chebi:22160		lincs	LSM-10593;	;formula	C27H33N3O6
chebi:53569				poly(o-divinylbenzene) macromolecule		(C10H10)n	poly(1,2-divinylbenzene)	poly(1,2-diethenylbenzene)	poly(o-divinylbenzene)	Poly(divinylbenzene)	poly(ortho-divinylbenzene)				cas	9003-69-4;	;formula	(C10H10)n
chebi:74074				allopurinol riboside		4-Hydroxy[3,4-D]pyrazolopyrimidine riboside	1-(beta-D-ribofuranosyl)-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one	KFQUAMTWOJHPEJ-DAGMQNCNSA-N	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ncc2c1[nH]cnc2=O	Allopurinol-1-ribonucleoside	268.22610	C10H12N4O5	InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,15-17H,2H2,(H,11,12,18)/t5-,6-,7-,10-/m1/s1	Allopurinol ribonucleoside				hmdb	HMDB00481;	;formula	C10H12N4O5
chebi:109826				1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-fluorophenyl)-1-(3-pyridinylmethyl)thiourea		C24H22F2N4S	CC1=C(C2=C(N1)C=CC(=C2)F)CCN(CC3=CN=CC=C3)C(=S)NC4=CC=C(C=C4)F	InChI=1S/C24H22F2N4S/c1-16-21(22-13-19(26)6-9-23(22)28-16)10-12-30(15-17-3-2-11-27-14-17)24(31)29-20-7-4-18(25)5-8-20/h2-9,11,13-14,28H,10,12,15H2,1H3,(H,29,31)	436.522	BIHVGGSXBOJXJF-UHFFFAOYSA-N				lincs	LSM-21254;	;formula	C24H22F2N4S
chebi:112433				5a,6,7,8,9,10-hexahydro-5H-azepino[2,1-b]quinazolin-12-one		C13H16N2O	216.279	KNPFCIQCLDTMEY-UHFFFAOYSA-N	C1CCC2NC3=CC=CC=C3C(=O)N2CC1	InChI=1S/C13H16N2O/c16-13-10-6-3-4-7-11(10)14-12-8-2-1-5-9-15(12)13/h3-4,6-7,12,14H,1-2,5,8-9H2				lincs	LSM-23845;	;formula	C13H16N2O
chebi:75526				3-decanoyl-sn-glycerol		LKUNXBRZDFMZOK-GFCCVEGCSA-N	InChI=1S/C13H26O4/c1-2-3-4-5-6-7-8-9-13(16)17-11-12(15)10-14/h12,14-15H,2-11H2,1H3/t12-/m1/s1	CCCCCCCCCC(=O)OC[C@H](O)CO	MG (0:0/0:0/10:0)	3-decanoyl-sn-glycerol	3-capryl-sn-glycerol	246.34310	(2R)-2,3-dihydroxypropyl decanoate	C13H26O4		chebi:75547	chebi:64760		reaxys	1725690;	;formula	C13H26O4
chebi:96081				LSM-7460		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	555.731	DIBJIDYNEHVBAV-UXWDXCIHSA-N	C30H41N3O5S	InChI=1S/C30H41N3O5S/c1-22-19-33(23(2)21-34)39(36,37)29-17-16-25(15-14-24-10-6-4-7-11-24)18-27(29)38-28(22)20-32(3)30(35)31-26-12-8-5-9-13-26/h4,6-7,10-11,14-18,22-23,26,28,34H,5,8-9,12-13,19-21H2,1-3H3,(H,31,35)/t22-,23-,28+/m0/s1				lincs	LSM-7460;	;formula	C30H41N3O5S
chebi:83475				propachlor ESA		CC(C)N(C(=O)CS(O)(=O)=O)c1ccccc1	InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)	2-oxo-2-[phenyl(propan-2-yl)amino]ethanesulfonic acid	BFSZJLBDHMMCAH-UHFFFAOYSA-N	257.30600	C11H15NO4S		chebi:33551	chebi:13248		reaxys	7816302;	;formula	C11H15NO4S
chebi:79615				GV 150013X		N-Phenyl-N'-[(3R)-2,3,4,5-tetrahydro-2,4-dioxo-1-phenyl-5-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)-1H-1,5-benzodiazepin-3-yl]urea	RZERRLOTRSJIAW-NEPGVILWSA-N	534.64810	C33H34N4O3	O=C(N[C@@H]1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O)Nc1ccccc1	InChI=1S/C33H34N4O3/c38-30-29(35-32(40)34-25-9-3-1-4-10-25)31(39)37(26-11-5-2-6-12-26)28-14-8-7-13-27(28)36(30)21-33-18-22-15-23(19-33)17-24(16-22)20-33/h1-14,22-24,29H,15-21H2,(H2,34,35,40)/t22?,23?,24?,29-,33?/m1/s1				kegg	C15096;	;formula	C33H34N4O3
chebi:48249				1r,3c,4t-p-menthane-3,8-diol		rel-(1R,2R,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol	rel-(1R,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol	cis-1,3,trans-1,4-p-menthane-3,8-diol	C10H20O2		chebi:48250		cas	3564-98-5;	;beilstein	3194674;	;formula	C10H20O2
chebi:112919				2-(3-bicyclo[2.2.1]heptanyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone		C20H27NO3	COC1=C(C=C2CN(CCC2=C1)C(=O)CC3CC4CCC3C4)OC	MESVHWNKLKGEMS-UHFFFAOYSA-N	InChI=1S/C20H27NO3/c1-23-18-9-15-5-6-21(12-17(15)10-19(18)24-2)20(22)11-16-8-13-3-4-14(16)7-13/h9-10,13-14,16H,3-8,11-12H2,1-2H3	329.434				lincs	LSM-24329;	;formula	C20H27NO3
chebi:90509				beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp		1581.396	O([C@@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O)O)O)O)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O)CO)O)[H])C(=O)O)[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)NC(C)=O	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucose	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucose	alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucose	beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc	FHYHEPCLJMPNGB-LIVNVQCASA-N	Galb1-3GalNAcb1-4(Neu5Aca2-8Neu5Aca2-8Neu5Aca2-3)Galb1-4Glcb	InChI=1S/C59H96N4O45/c1-15(71)60-29-19(75)5-57(54(90)91,105-46(29)33(79)22(78)8-64)103-25(11-67)36(82)47-30(61-16(2)72)20(76)6-58(106-47,55(92)93)104-26(12-68)37(83)48-31(62-17(3)73)21(77)7-59(107-48,56(94)95)108-49-42(88)53(100-43-27(13-69)96-50(89)40(86)39(43)85)99-28(14-70)44(49)101-51-32(63-18(4)74)45(35(81)24(10-66)97-51)102-52-41(87)38(84)34(80)23(9-65)98-52/h19-53,64-70,75-89H,5-14H2,1-4H3,(H,60,71)(H,61,72)(H,62,73)(H,63,74)(H,90,91)(H,92,93)(H,94,95)/t19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36+,37+,38-,39+,40+,41+,42+,43+,44-,45+,46+,47+,48+,49+,50+,51-,52-,53-,57+,58+,59-/m0/s1	N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucose	Galbeta1-3GalNAcbeta1-4(Neu5Acalpha2-8Neu5Acalpha2-8Neu5Acalpha2-3)Galb1-4Glcbeta	C59H96N4O45				pmid	2468656	25568069;	;formula	C59H96N4O45
chebi:225237		chebi:45001		2-phenylethanaminium		C8H12N	[NH3+]CCc1ccccc1	2-phenylethanaminium	Phenethyl-ammonium	InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1	122.18760	phenylethylamine	BHHGXPLMPWCGHP-UHFFFAOYSA-O	2-phenylethylammonium				beilstein	3539103;	;pdbechem	PEA;	;pmid	10476872;	;formula	C8H12N	122.18760
chebi:49029				N-hydroxyacetimidic acid		InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)	N-hydroxyacetimidic acid	C2H5NO2	75.06664	CC(O)=NO	N-hydroxyethanimidic acid	RRUDCFGSUDOHDG-UHFFFAOYSA-N		chebi:61398		reaxys	4361581;	;formula	C2H5NO2
chebi:96160				(8R,9R)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C23H35N5O4	445.556	QPXXSBPXMIWUTR-HMFYCAOWSA-N	InChI=1S/C23H35N5O4/c1-17-12-27(18(2)15-29)23(31)5-4-10-28-20(11-24-25-28)16-32-22(17)14-26(3)13-19-6-8-21(30)9-7-19/h6-9,11,17-18,22,29-30H,4-5,10,12-16H2,1-3H3/t17-,18-,22+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)O)[C@H](C)CO		chebi:24995		lincs	LSM-7539;	;formula	C23H35N5O4
chebi:87377				11-cyclopentylundecanoic acid		InChI=1S/C15H28O2/c16-15(17)13-7-5-3-1-2-4-6-10-14-11-8-9-12-14/h14H,1-13H2,(H,16,17)	XMKHJDJISUCUGF-UHFFFAOYSA-N	OC(=O)CCCCCCCCCC1CCCC1	240.38160	C15H28O2	10-cyclopentyldecanoic acid		chebi:35744		reaxys	1952226;	;formula	C15H28O2
chebi:94833				LSM-6045		InChI=1S/2C16H18N2O5S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12?,14+;/m11./s1	BBTOYUUSUQNIIY-BMPBAHJNSA-N	C48H56N6O10S2	941.126	CC1(C(N2[C@@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C.CC1(C(N2[C@@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2		chebi:17334		lincs	LSM-6045;	;formula	C48H56N6O10S2
chebi:117381				2-[(1S,3S,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclopentylacetamide		C26H31N3O5	InChI=1S/C26H31N3O5/c30-15-23-25-21(13-19(33-23)14-24(31)27-16-8-4-5-9-16)20-12-18(10-11-22(20)34-25)29-26(32)28-17-6-2-1-3-7-17/h1-3,6-7,10-12,16,19,21,23,25,30H,4-5,8-9,13-15H2,(H,27,31)(H2,28,29,32)/t19-,21-,23-,25+/m0/s1	465.542	MCJXNBRGFCMFNB-YALMDMJRSA-N	C1CCC(C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5				lincs	LSM-28830;	;formula	C26H31N3O5
chebi:107527				1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea		CC1=CC2=C(C=C1)NC(=C2CCN(CC3=CC=CS3)C(=S)NC)C	C19H23N3S2	InChI=1S/C19H23N3S2/c1-13-6-7-18-17(11-13)16(14(2)21-18)8-9-22(19(23)20-3)12-15-5-4-10-24-15/h4-7,10-11,21H,8-9,12H2,1-3H3,(H,20,23)	QKCPZWFKHBBANF-UHFFFAOYSA-N	357.539				lincs	LSM-18883;	;formula	C19H23N3S2
chebi:109343				5,7-dihydroxy-4-methyl-3-(phenylmethyl)-1-benzopyran-2-one		InChI=1S/C17H14O4/c1-10-13(7-11-5-3-2-4-6-11)17(20)21-15-9-12(18)8-14(19)16(10)15/h2-6,8-9,18-19H,7H2,1H3	CC1=C(C(=O)OC2=CC(=CC(=C12)O)O)CC3=CC=CC=C3	282.291	UKYMHVBZOSPIOA-UHFFFAOYSA-N	C17H14O4				lincs	LSM-20741;	;formula	C17H14O4
chebi:77560				1,1'-dioleyl 2,2'-dilysocardiolipin		929.10290	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\\C=C/CCCCCCCC	(2R,14R)-2,5,8,11,14-pentahydroxy-5,11-dioxido-4,6,10,12-tetraoxa-5lambda(5),11lambda(5)-diphosphapentadecane-1,15-diyl (9Z,9'Z)bis-octadec-9-enoate	TZWVVHWEXQUYPT-YDAWRACYSA-N	dioleyl dilysocardiolipin	InChI=1S/C45H86O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)55-35-41(46)37-57-61(51,52)59-39-43(48)40-60-62(53,54)58-38-42(47)36-56-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41-43,46-48H,3-16,21-40H2,1-2H3,(H,51,52)(H,53,54)/b19-17-,20-18-/t41-,42-/m1/s1	C45H86O15P2	1',3'-bis[1-(9Z)-octadecenoyl-sn-glycero-3-phospho]glycerol		chebi:60431		formula	C45H86O15P2
chebi:16348		chebi:10434	chebi:22852	chebi:11864	chebi:1611	chebi:20145	chebi:39918		3-nitropropanoic acid		beta-Nitropropionic acid	3-Nitropropionic acid	3-nitropropanoic acid	InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)	WBLZUCOIBUDNBV-UHFFFAOYSA-N	3-Nitropropanoate	119.07610	Bovinocidin	beta-Nitropropanoic acid	C3H5NO4	3-NITROPROPANOIC ACID	OC(=O)CC[N+]([O-])=O	3-nitropropionic acid	beta-Nitropropanoate				cas	504-88-1;	;lincs	LSM-6632;	;kegg	C05669;	;formula	C3H5NO4;	;gmelin	533092;	;beilstein	1759889;	;pdbechem	3NP;	;knapsack	C00018684
chebi:88840				Isoterpinolene		C(=C1C=CC(C)CC1)(C)C	3-methyl-6-(propan-2-ylidene)cyclohex-1-ene	CIPXOBMYVWRNLL-UHFFFAOYSA-N	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9H,5,7H2,1-3H3	136.234	C10H16				hmdb	HMDB61938;	;pmid	12737403	21430961	20496237	24421258	20799936	11371010	15739473;	;formula	C10H16
chebi:47940				4,6-dioxohept-2-enedioic acid		[H]C(=C([H])C(=O)CC(=O)C(O)=O)C(O)=O	C7H6O6	4,6-dioxohept-2-enedioic acid	InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)	AZCFLHZUFANAOR-UHFFFAOYSA-N	186.11894		chebi:36145	chebi:67265	chebi:24522		formula	C7H6O6
chebi:49837				1-(4-methoxyphenyl)methanamine		COc1ccc(CN)cc1	InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3	IDPURXSQCKYKIJ-UHFFFAOYSA-N	p-Anisylamine	4-Methoxybenzylamine	137.17900	C8H11NO	1-(4-methoxyphenyl)methanamine		chebi:35618		cas	2393-23-9;	;pdbechem	PZM;	;pmid	1394653	16292851	21617772;	;formula	C8H11NO;	;reaxys	508206
chebi:69247				meso-3,3'-didemethoxynectandrin B		InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17-,18+	PIBJADPEZQHMQS-FRVJLOGJSA-N	C[C@H]1[C@@H](C)[C@@H](O[C@@H]1c1ccc(O)cc1)c1ccc(O)cc1	4,4'-[(2R,3R,4S,5S)-3,4-dimethyloxolane-2,5-diyl]diphenol	4-epilarreatricin	C18H20O3	284.34960				reaxys	4236153;	;formula	C18H20O3;	;pmid	21800856
chebi:3485		chebi:184624		cefdinir		C14H13N5O5S2	CFDN	Nc1nc(cs1)C(=N\\O)\\C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O	(6R,7R,Z)-7-(2-(2-aminothiazol-4-yl)-2-(hydroxyimino)acetamido)-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid	InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1	7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetamido]-3-ethenyl-3,4-didehydrocepham-4-carboxylic acid	(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino}-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	cefdinir	cefdinirum	395.41400	(6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino}-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid	RTXOFQZKPXMALH-GHXIOONMSA-N		chebi:23066	chebi:24983		wikipedia	Cefdinir;	;cas	91832-40-5;	;kegg	D00917	C08110;	;formula	C14H13N5O5S2	395.41400;	;drugbank	DB00535;	;beilstein	6829362;	;patent	BE897864	US4559334
chebi:120173				1-[(2R,3S,6S)-6-[2-(4-cyclopentyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propylurea		379.498	InChI=1S/C19H33N5O3/c1-2-10-20-19(26)21-16-8-7-15(27-18(16)13-25)9-11-24-12-17(22-23-24)14-5-3-4-6-14/h12,14-16,18,25H,2-11,13H2,1H3,(H2,20,21,26)/t15-,16-,18-/m0/s1	YRYFLIZLJGNRPZ-BQFCYCMXSA-N	C19H33N5O3	CCCNC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CCN2C=C(N=N2)C3CCCC3				lincs	LSM-31616;	;formula	C19H33N5O3
chebi:62228				23,24-dihydrocucurbitacin E		2,16alpha,20,25-tetrahydroxy-9-methyl-19-nor-9beta,10alpha-lanosta-1,5-diene-3,11,22-trione 25-acetate	XZBVNQWNPRMHRH-LAMASETHSA-N	(4R)-2,16alpha,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5-dien-25-yl acetate	C32H46O8	[H][C@@]12C=C(O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@@]3(C)CC(=O)[C@@]21C	558.70280	25-acetyloxy-2,16alpha,20-trihydroxy-9beta-methyl-19-nor-10alpha-lanosta-1,5-diene-3,11,22-trione	InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,14,19,21-22,25,34-35,39H,11-13,15-16H2,1-9H3/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1				reaxys	7191103;	;formula	C32H46O8
chebi:18202		chebi:13125	chebi:6249	chebi:21334		L-iditol		L-Idit	C6H14O6	OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1	(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol	L-iditol	L-Iditol	182.17176	FBPFZTCFMRRESA-UNTFVMJOSA-N		chebi:24766		beilstein	1721900;	;kegg	C01507;	;hmdb	HMDB11632;	;formula	C6H14O6;	;cas	488-45-9;	;metacyc	CPD-369;	;pmid	16346404	13766585;	;reaxys	1721900
chebi:102153				LSM-13512		IOQXCYVHGHXSII-PBASOCQRSA-N	C24H30N6O4	CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CN=CN=C4)[C@@H]1N2C(=O)NC5CCCC5)CO	InChI=1S/C24H30N6O4/c1-28(2)23(33)20-17(12-31)19-11-29-18(8-7-16(22(29)32)14-9-25-13-26-10-14)21(20)30(19)24(34)27-15-5-3-4-6-15/h7-10,13,15,17,19-21,31H,3-6,11-12H2,1-2H3,(H,27,34)/t17-,19-,20+,21+/m1/s1	466.534		chebi:46770		lincs	LSM-13512;	;formula	C24H30N6O4
chebi:94249				N,N-dimethyl-3-[oxo-(4-phenyl-1-piperazinyl)methyl]-4-(1-pyrrolidinyl)benzenesulfonamide		442.576	HEKAKRIKHWYOMJ-UHFFFAOYSA-N	InChI=1S/C23H30N4O3S/c1-24(2)31(29,30)20-10-11-22(26-12-6-7-13-26)21(18-20)23(28)27-16-14-25(15-17-27)19-8-4-3-5-9-19/h3-5,8-11,18H,6-7,12-17H2,1-2H3	CN(C)S(=O)(=O)C1=CC(=C(C=C1)N2CCCC2)C(=O)N3CCN(CC3)C4=CC=CC=C4	C23H30N4O3S				lincs	LSM-4872;	;formula	C23H30N4O3S
chebi:69791				spicachlorantin B		[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)[C@@]3(OC)OC(=O)C(C)=C3C3=C1[C@]2(O)C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\\C(C)=C\\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O	InChI=1S/C40H44O14/c1-16-8-9-50-26(41)6-7-27(42)51-14-18-19-12-24-35(3,20-10-23(20)38(24,48)15-52-31(16)43)25-13-37(47)22-11-21(22)36(4)30(37)29(39(19,25)53-33(18)45)28-17(2)32(44)54-40(28,49-5)34(36)46/h8,20-25,34,46-48H,6-7,9-15H2,1-5H3/b16-8+/t20-,21-,22+,23+,24-,25+,34-,35+,36+,37+,38+,39+,40+/m1/s1	C40H44O14	NASSYBOEZYWDCR-CTCIEULHSA-N	748.76900				pmid	21650224;	;formula	C40H44O14
chebi:106790				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		HWWNGGYYBIBPCQ-XZSHTLEFSA-N	567.761	InChI=1S/C33H49N3O5/c1-6-17-35(5)22-31-24(2)21-36(25(3)23-37)33(39)29-20-28(34-32(38)19-27-13-8-7-9-14-27)15-16-30(29)41-26(4)12-10-11-18-40-31/h7-9,13-16,20,24-26,31,37H,6,10-12,17-19,21-23H2,1-5H3,(H,34,38)/t24-,25+,26-,31-/m0/s1	C33H49N3O5	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H](CCCCO1)C)[C@H](C)CO)C		chebi:24995		lincs	LSM-18145;	;formula	C33H49N3O5
chebi:61942				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-)		alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate	D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol	C66H112N2O42P2(C5H8)n	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol		chebi:57570		pmid	11278778	15987956	19929855	15044395;	;formula	C66H112N2O42P2(C5H8)n
chebi:6800				Meteloidine		C13H21NO4	YZFJTFVPCWEPND-UEGMUGDPSA-N	Meteloidine	255.311	C\\C=C(/C)C(=O)O[C@@H]1CC2[C@@H](O)[C@@H](O)C(C1)N2C	InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/b7-4+/t8-,9?,10?,11-,12+				cas	526-13-6;	;kegg	C10861;	;knapsack	C00002296;	;formula	C13H21NO4
chebi:3734				Clavamycin A		NC(C(O)[C@H]1CN2[C@H](CC2=O)O1)C(=O)NC(C(O)[C@H]1CN2[C@H](CC2=O)O1)C(O)=O	InChI=1S/C16H22N4O9/c17-11(13(23)5-3-19-7(21)1-9(19)28-5)15(25)18-12(16(26)27)14(24)6-4-20-8(22)2-10(20)29-6/h5-6,9-14,23-24H,1-4,17H2,(H,18,25)(H,26,27)/t5-,6-,9+,10+,11?,12?,13?,14?/m1/s1	C16H22N4O9	Clavamycin A	SAFJOTXIKNUGOJ-LNWOBJSJSA-N	414.368		chebi:16670		kegg	C06667;	;knapsack	C00017761;	;formula	C16H22N4O9
chebi:90576				dihexosyldiradylglycerol		89.070	*OCC(CO*)O*	C3H5O3R3				formula	C3H5O3R3
chebi:80897				rhamnocitrin		3,4',5-Trihydroxy-7-methoxyflavone	3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one	InChI=1S/C16H12O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3	C16H12O6	7-Methylkaempferol	COc1cc(O)c2c(c1)oc(-c1ccc(O)cc1)c(O)c2=O	MQSZRBPYXNEFHF-UHFFFAOYSA-N	300.26290		chebi:28802	chebi:25401		kegg	C17059;	;formula	C16H12O6;	;lipid_maps_instance	LMPK12112589;	;cas	569-92-6;	;pmid	25757283	22494026	25298664;	;knapsack	C00004567;	;reaxys	41959
chebi:130712				LSM-42261		InChI=1S/C29H35N3O5/c1-31-19-27-26(35-3)12-10-23(37-27)13-14-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23-,26+,27-/m0/s1	CIRYYAWURCKBQH-IDJLGEMNSA-N	CN1C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC	505.606	C29H35N3O5		chebi:24995		lincs	LSM-42261;	;formula	C29H35N3O5
chebi:38041				1,2,4-triazinane		1,2,4-triazinane	VWKKSBDTNICZRS-UHFFFAOYSA-N	InChI=1S/C3H9N3/c1-2-5-6-3-4-1/h4-6H,1-3H2	C1CNNCN1	C3H9N3	87.12378		chebi:38026		beilstein	8477997;	;formula	C3H9N3
chebi:101521				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(3-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenyl-1-piperazinyl)ethanone		C28H37N3O7S	559.676	JIBJCGLYXNSLDN-DAANFHMWSA-N	InChI=1S/C28H37N3O7S/c1-36-23-8-5-9-25(16-23)39(34,35)31-18-22(32)19-37-20-27-26(31)11-10-24(38-27)17-28(33)30-14-12-29(13-15-30)21-6-3-2-4-7-21/h2-9,16,22,24,26-27,32H,10-15,17-20H2,1H3/t22-,24-,26-,27+/m0/s1	COC1=CC(=CC=C1)S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)N4CCN(CC4)C5=CC=CC=C5)O				lincs	LSM-12884;	;formula	C28H37N3O7S
chebi:2260				7-deoxyloganic acid		bis-desoxydihydromonotropein	360.35640	C16H24O9	DSXFHNSGLYXPNG-YDYVGBNJSA-N	InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/t6-,7+,9+,10+,11+,12-,13+,15-,16-/m0/s1	(1S,4aS,7S,7aR)-1-(beta-D-glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid	C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(O)=O		chebi:79020	chebi:22798		metacyc	CPD-9981;	;kegg	C11636;	;pmid	24103035	17401822	11397448;	;formula	C16H24O9;	;reaxys	1691468
chebi:102276				(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid		469.598	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C#CCN(C)C)C(=O)O	DIAWSVIFYKTHOJ-KEDGCLKXSA-N	InChI=1S/C25H31N3O4S/c1-25(2,3)33(32)28-16-19-15-20(24(30)31)26-23(22(19)21(28)11-13-29)18-10-6-8-17(14-18)9-7-12-27(4)5/h6,8,10,14-15,21,29H,11-13,16H2,1-5H3,(H,30,31)/t21-,33?/m0/s1	C25H31N3O4S				lincs	LSM-13629;	;formula	C25H31N3O4S
chebi:3528				cellotriose		FYGDTMLNYKFZSV-ZWSAEMDYSA-N	C18H32O16	beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-D-Glc	Cellotriose	504.43708	InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17+,18+/m1/s1	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-D-glucose	beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-D-glucopyranose				drugbank	DB01697;	;kegg	C06219	G00318;	;reaxys	1443480;	;formula	C18H32O16
chebi:108784				1-[(2R,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		InChI=1S/C30H35FN4O6S/c1-20-17-35(21(2)19-36)29(37)16-22-15-25(33-30(38)32-24-7-5-4-6-8-24)11-14-27(22)41-28(20)18-34(3)42(39,40)26-12-9-23(31)10-13-26/h4-15,20-21,28,36H,16-19H2,1-3H3,(H2,32,33,38)/t20-,21-,28-/m0/s1	C30H35FN4O6S	598.688	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	WWNAWZZZIRHUSD-CZBREUMFSA-N		chebi:35358		lincs	LSM-20183;	;formula	C30H35FN4O6S
chebi:90075				rose oxide		4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran	tetrahydro-4-methyl-2-(2-methylprop-1-enyl)pyran	154.250	InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3	tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran	C10H18O	4-methyl-2-(2-methyl-1-propenyl)tetrahydro-2H-pyran	CZCBTSFUTPZVKJ-UHFFFAOYSA-N	C1COC(CC1C)C=C(C)C				wikipedia	Rose_oxide;	;cas	16409-43-1;	;hmdb	HMDB36097;	;formula	C10H18O;	;agr	IND21967175	IND44599794;	;patent	EP0842926	WO0117983;	;pmid	18247534	26126958	10564036	24518327	23122727	25212332	25911965;	;reaxys	111348
chebi:566837				4-fluorobenzenaminium				chebi:35267		
chebi:119490				(2S,3R)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		PFFBWYBXOPTHIK-CBGDNZLLSA-N	399.527	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@@H]1CNC)[C@H](C)CO	C23H33N3O3	InChI=1S/C23H33N3O3/c1-16-14-26(17(2)15-27)23(28)20-11-19(10-9-18-7-5-4-6-8-18)12-25-22(20)29-21(16)13-24-3/h11-12,16-18,21,24,27H,4-8,13-15H2,1-3H3/t16-,17-,21-/m1/s1		chebi:35618		lincs	LSM-30937;	;formula	C23H33N3O3
chebi:57629				D-glucopyranose 1-phosphate(2-)		C6H11O9P	OC[C@H]1OC(OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O	258.11990	HXXFSFRBOHSIMQ-GASJEMHNSA-L	InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1	D-glucopyranose 1-phosphate dianion	D-glucopyranose 1-phosphate anion	1-O-phosphonato-D-glucopyranose	D-glucopyranose 1-phosphate				beilstein	4757524;	;gmelin	1146554;	;reaxys	4757524;	;formula	C6H11O9P
chebi:108750				4-[[[(2R,3S)-9-[[(4-fluoroanilino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid		C32H37FN4O6	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	KTBFUFCVUDUHMK-WURXVLGASA-N	592.659	InChI=1S/C32H37FN4O6/c1-20-16-37(21(2)19-38)30(39)15-24-14-27(35-32(42)34-26-10-8-25(33)9-11-26)12-13-28(24)43-29(20)18-36(3)17-22-4-6-23(7-5-22)31(40)41/h4-14,20-21,29,38H,15-19H2,1-3H3,(H,40,41)(H2,34,35,42)/t20-,21-,29-/m0/s1				lincs	LSM-20149;	;formula	C32H37FN4O6
chebi:35958				epsilon-amino acid		epsilon-amino acids		chebi:83820		formula	
chebi:17375		chebi:378	chebi:18737	chebi:11031		(2S)-2-hydroxy monocarboxylic acid		(S)-2-Hydroxy acid	75.04340	(S)-2-Hydroxycarboxylic acid	(S)-2-hydroxy acid	O[C@@H]([*])C(O)=O	C2H3O3R	(2S)-2-hydroxy monocarboxylic acids	(S)-2-Hydroxyalkanoic acid		chebi:49302		kegg	C02613;	;formula	C2H3O3R
chebi:107870				2-[3-[3-(2-furanylmethylamino)-3-oxopropyl]-2,4-dioxo-1-thieno[3,2-d]pyrimidinyl]acetic acid (phenylmethyl) ester		PXKPYBQMLXOGSL-UHFFFAOYSA-N	467.496	C1=CC=C(C=C1)COC(=O)CN2C3=C(C(=O)N(C2=O)CCC(=O)NCC4=CC=CO4)SC=C3	InChI=1S/C23H21N3O6S/c27-19(24-13-17-7-4-11-31-17)8-10-25-22(29)21-18(9-12-33-21)26(23(25)30)14-20(28)32-15-16-5-2-1-3-6-16/h1-7,9,11-12H,8,10,13-15H2,(H,24,27)	C23H21N3O6S		chebi:46874		lincs	LSM-19247;	;formula	C23H21N3O6S
chebi:113968				(2R,3R)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C32H37N3O4/c1-22-18-35(23(2)21-36)32(38)29-16-26(11-10-24(3)37)17-33-31(29)39-30(22)20-34(4)19-25-12-14-28(15-13-25)27-8-6-5-7-9-27/h5-9,12-17,22-24,30,36-37H,18-21H2,1-4H3/t22-,23-,24+,30+/m1/s1	527.655	KSFWKEJSKQZBOG-UCTCLUAXSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	C32H37N3O4				lincs	LSM-25400;	;formula	C32H37N3O4
chebi:99754				2-[(3S,6aR,8R,10aR)-1-(3-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(1-piperidinyl)ethanone		487.011	InChI=1S/C22H31ClN2O6S/c23-16-5-4-6-19(11-16)32(28,29)25-13-17(26)14-30-15-21-20(25)8-7-18(31-21)12-22(27)24-9-2-1-3-10-24/h4-6,11,17-18,20-21,26H,1-3,7-10,12-15H2/t17-,18+,20+,21-/m0/s1	WUWHFUUUQPRUMO-ZSXPUABSSA-N	C1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3S(=O)(=O)C4=CC(=CC=C4)Cl)O	C22H31ClN2O6S		chebi:35358		lincs	LSM-11133;	;formula	C22H31ClN2O6S
chebi:115270				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		483.561	FXOJDLIATDATEB-HOIFWPIMSA-N	InChI=1S/C25H33N5O5/c1-6-23(31)30-13-16(2)22(34-5)14-29(4)25(33)19-11-18(7-8-21(19)35-15-17(30)3)28-24(32)20-12-26-9-10-27-20/h7-12,16-17,22H,6,13-15H2,1-5H3,(H,28,32)/t16-,17-,22-/m0/s1	C25H33N5O5	CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C		chebi:24995		lincs	LSM-26727;	;formula	C25H33N5O5
chebi:3578				Chaparrinone		378.417	C20H26O7	C[C@H]1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)C[C@@H]14	Chaparrinone	InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16-,17-,18-,19-,20+/m1/s1	VLYMLZRDCSQUQF-RZUZYEBMSA-N				cas	22611-34-3;	;kegg	C08757;	;knapsack	C00003707;	;formula	C20H26O7
chebi:79959				cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3-carboxylic acid		InChI=1S/C15H19NO3/c1-19-12-3-4-13-10(8-12)6-7-16-9-11(15(17)18)2-5-14(13)16/h3-4,8,11,14H,2,5-7,9H2,1H3,(H,17,18)/t11-,14+/m1/s1	CMZIZIPSUFOSEU-RISCZKNCSA-N	C15H19NO3	261.31630	COc1ccc2[C@@H]3CC[C@H](CN3CCc2c1)C(O)=O				kegg	C15462;	;formula	C15H19NO3
chebi:128662				LSM-40216		GZBXCCCGVZBCNA-VUBSUSDNSA-N	InChI=1S/C23H31N3O5/c1-15-13-26(3)23(28)18-7-5-6-16(12-24)21(18)30-14-20-19(29-4)9-8-17(31-20)10-11-25(2)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17+,19-,20+/m1/s1	C23H31N3O5	429.510	C[C@@H]1CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C		chebi:24995		lincs	LSM-40216;	;formula	C23H31N3O5
chebi:77250				pristanoyl-CoA(4-)		InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-4/t26?,27?,28?,29-,32-,33-,34+,38-/m1/s1	pristanoyl-CoA	1043.99300	pristanoyl-coenzyme A(4-)	C40H68N7O17P3S	CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	XYJPSQPVCBNZHT-TUKYSRJDSA-J		chebi:68458		formula	C40H68N7O17P3S
chebi:89437				PC(18:3(9Z,12Z,15Z)/18:1(11Z))		InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,42H,6-7,9,11-13,15,18,21,23-41H2,1-5H3/b10-8-,16-14-,19-17-,22-20-/t42-/m1/s1	GPCho(18:3n3/18:1n7)	PC(36:4)	Lecithin	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(36:4)	1-a-Linolenoyl-2-vaccenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:3n3/18:1n7)	GPCho(18:3w3/18:1w7)	PC(18:3n3/18:1n7)	C44H80NO8P	trimethyl(2-{[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)azanium	PC aa C36:4	Phosphatidylcholine(18:3w3/18:1w7)	Phosphatidylcholine(18:3/18:1)	1-alpha-Linolenoyl-2-vaccenoyl-sn-glycero-3-phosphocholine	PC(18:3w3/18:1w7)	PC(18:3/18:1)	GPCho(36:4)	782.083	AHEPKIJTHGCAOA-KEPRVZTLSA-N	GPCho(18:3/18:1)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08202;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H80NO8P;	;pmid	24023812
chebi:133656				1-hexadecanoyl-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine zwitterion		GPE(16:0/20:3)	742.019	InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,39H,3-10,12,14-16,19,21,23-38,42H2,1-2H3,(H,45,46)/b13-11-,18-17-,22-20-/t39-/m1/s1	P(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(=O)(OCC[NH3+])[O-]	1-palmitoyl-2-dihomolinolenoyl-GPE	PE(16:0/20:3)	2-azaniumylethyl (2R)-3-(hexadecanoyloxy)-2-{[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy}propyl phosphate	1-hexadecanoyl-2-[(8Z,11Z,14Z)-icosatrienoyl]-sn-glycero-3-phosphoethanolamine zwitterion	1-palmitoyl-2-dihomolinolenoyl-GPE (16:0/20:3)	LMWFNZUKABEGHS-CISNCOODSA-N	C41H76NO8P	1-hexadecanoyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphoethanolamine zwitterion		chebi:71729		formula	C41H76NO8P
chebi:91824				3-(2-aminoethyl)-5-methoxy-1,3-dimethyl-2-indolone		XEEBADQXIMNBQG-UHFFFAOYSA-N	InChI=1S/C13H18N2O2/c1-13(6-7-14)10-8-9(17-3)4-5-11(10)15(2)12(13)16/h4-5,8H,6-7,14H2,1-3H3	C13H18N2O2	CC1(C2=C(C=CC(=C2)OC)N(C1=O)C)CCN	234.295				lincs	LSM-1738;	;formula	C13H18N2O2
chebi:83595				(S)-eberconazole nitrate		392.23600	(S)-eberconazole mononitrate	O[N+]([O-])=O.Clc1cc(Cl)c2[C@H](c3ccccc3CCc2c1)n1ccnc1	DPHMSVRBAXJSPF-FERBBOLQSA-N	1-[(5S)-2,4-dichloro-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl]-1H-imidazole nitrate	InChI=1S/C18H14Cl2N2.HNO3/c19-14-9-13-6-5-12-3-1-2-4-15(12)18(17(13)16(20)10-14)22-8-7-21-11-22;2-1(3)4/h1-4,7-11,18H,5-6H2;(H,2,3,4)/t18-;/m0./s1	C18H15Cl2N3O3				formula	C18H15Cl2N3O3
chebi:75220				1-stearoyl-2-acetyl-sn-glycero-3-phosphocholine		C28H56NO8P	(2R)-2-acetoxy-3-(stearoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	1-Stearoyl-2-acetyl-sn-glycero-3-phosphorylcholine	1-octadecanoyl-2-acetyl-sn-glycero-3-phosphocholine	ILLILTKBYHPOIA-HHHXNRCGSA-N	1-octadecanoyl-2-acetyl-sn-phosphatidylcholine	1-O-Octadecyl-2-O-acetyl-sn-glycero-3-phosphocholine	565.71990	PC(18:0/2:0)	(2R)-2-acetoxy-3-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	InChI=1S/C28H56NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)34-24-27(37-26(2)30)25-36-38(32,33)35-23-22-29(3,4)5/h27H,6-25H2,1-5H3/t27-/m1/s1	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O	Platelet-activating factor C18		chebi:57643		cas	79549-26-1;	;reaxys	6493998;	;formula	C28H56NO8P;	;lipid_maps_instance	LMGP01010779
chebi:33781				rhamnonic acid derivative		rhamnonic acids	rhamnonic acid derivatives		chebi:63442		formula	
chebi:33896				guluronic acids				chebi:24592		formula	
chebi:73686				nebramycin 5'		6''-O-Carbamoyltobramycin	InChI=1S/C19H38N6O10/c20-3-9-8(26)2-7(23)17(32-9)34-15-5(21)1-6(22)16(14(15)29)35-18-13(28)11(24)12(27)10(33-18)4-31-19(25)30/h5-18,26-29H,1-4,20-24H2,(H2,25,30)/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1	Nebramycin factor 5'	YPPFEJHOHNPKLT-PBSUHMDJSA-N	(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyl)oxy]-2-hydroxycyclohexyl 3-amino-6-O-carbamoyl-3-deoxy-alpha-D-glucopyranoside	Nebramycin V'	510.53920	NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](COC(N)=O)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O	C19H38N6O10		chebi:73684		kegg	C18001;	;formula	C19H38N6O10;	;cas	51736-77-7;	;metacyc	CPD-14158;	;reaxys	1360292;	;pmid	20113718
chebi:92888				2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one		C20H22N4O2	InChI=1S/C20H22N4O2/c1-12-7-8-16-14(11-12)22-19(26-16)23-18-21-13-5-4-6-15(25)17(13)20(24-18)9-2-3-10-20/h7-8,11H,2-6,9-10H2,1H3,(H2,21,22,23,24)	CC1=CC2=C(C=C1)OC(=N2)NC3=NC4(CCCC4)C5=C(N3)CCCC5=O	MYMVEHVNNYORLV-UHFFFAOYSA-N	350.415				lincs	LSM-3129;	;formula	C20H22N4O2
chebi:104440				1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		DCHCVUMEJAAHBI-OHUGHZGNSA-N	C27H39N5O4	497.631	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C	InChI=1S/C27H39N5O4/c1-6-11-29-27(34)30-22-7-8-24-23(14-22)26(33)31(4)17-25(35-5)19(2)15-32(20(3)18-36-24)16-21-9-12-28-13-10-21/h7-10,12-14,19-20,25H,6,11,15-18H2,1-5H3,(H2,29,30,34)/t19-,20+,25-/m1/s1		chebi:24995		lincs	LSM-15804;	;formula	C27H39N5O4
chebi:9299				Subaphyllin		264.321	COc1cc(\\C=C\\C(=O)NCCCCN)ccc1O	C14H20N2O3	Feruloylputrescine	Subaphyllin	SFUVCMKSYKHYLD-FNORWQNLSA-N	InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+		chebi:24689		cas	501-13-3;	;kegg	C10497;	;knapsack	C00002780;	;formula	C14H20N2O3
chebi:4366				dehydromatricaria ester		172.180	InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9+	(E)-2-Decene-4,6,8-triynoic acid methyl ester	COC(=O)\\C=C\\C#CC#CC#CC	Dehydromatricaria ester	LBAVIXQTLKRIGP-MDZDMXLPSA-N	C11H8O2		chebi:35914		cas	692-94-4;	;kegg	C08446;	;knapsack	C00001280;	;formula	C11H8O2
chebi:28988		chebi:4386	chebi:23605		Delta-3,4,5,6-tetrachlorocyclohexene		219.924	delta-3,4,5,6-tetrachlorocyclohexene	delta-3,4,5,6-Tetrachlorocyclohexene	3,4,5,6-Tetrachlorocyclohexene	ClC1C=CC(Cl)C(Cl)C1Cl	InChI=1S/C6H6Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-6H	C6H6Cl4	CHTOKGBXCBVHQO-UHFFFAOYSA-N				um-bbd_compid	c0140;	;kegg	C06989;	;formula	C6H6Cl4
chebi:117059				2-[(3-oxo-5-phenyl-1,2-dihydropyrazol-4-yl)-(3-thiophenyl)methyl]propanedinitrile		C17H12N4OS	C1=CC=C(C=C1)C2=C(C(=O)NN2)C(C3=CSC=C3)C(C#N)C#N	VXSSLOQWIIHATK-UHFFFAOYSA-N	320.370	InChI=1S/C17H12N4OS/c18-8-13(9-19)14(12-6-7-23-10-12)15-16(20-21-17(15)22)11-4-2-1-3-5-11/h1-7,10,13-14H,(H2,20,21,22)				lincs	LSM-28506;	;formula	C17H12N4OS
chebi:113183				3-chloro-6-methyl-N-(3-pyridinyl)-1-benzothiophene-2-carboxamide		InChI=1S/C15H11ClN2OS/c1-9-4-5-11-12(7-9)20-14(13(11)16)15(19)18-10-3-2-6-17-8-10/h2-8H,1H3,(H,18,19)	ANXUAMWXFVTWBE-UHFFFAOYSA-N	C15H11ClN2OS	302.780	CC1=CC2=C(C=C1)C(=C(S2)C(=O)NC3=CN=CC=C3)Cl				lincs	LSM-24594;	;formula	C15H11ClN2OS
chebi:37923				astromicin		antibiotic KW-1070	Astromicin	astromicin	BIDUPMYXGFNAEJ-APGVDKLISA-N	astromicina	KW-1070	KW 1070	4-amino-1-(2-amino-N-methylacetamido)-1,4-dideoxy-3-O-(2,6-diamino-2,3,4,6,7-pentadeoxy-beta-L-lyxo-heptopyranosyl)-6-O-methyl-L-chiro-inositol	N-[(1S,2R,3R,4S,5S,6R)-4-amino-3-({(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]tetrahydro-2H-pyran-2-yl}oxy)-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylglycinamide	astromicinum	astromycin	ASTM	XK-70-1	astromicine	C17H35N5O6	XK 70-1	405.48970	[H][C@]1(CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)[C@H](O)[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CN)O1)[C@H](C)N	fortimicin A	InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/t7-,8+,9-,11-,12-,13-,14+,15+,16+,17+/m0/s1	4-amino-1-((aminoacetyl)methylamino)-1,4-dideoxy-3-O-(2,6-diamino-2,3,4,6,7-pentadeoxy-beta-L-lyxo-heptopyranosyl)-6-O-methyl-L-chiro-inositol		chebi:29347		wikipedia	Astromicin;	;kegg	D07470	C17708;	;formula	C17H35N5O6;	;cas	55779-06-1;	;pmid	6526735	8486289	6526734	1494349	2737953;	;reaxys	3570275
chebi:38119				brassinin		CSC(=S)NCc1c[nH]c2ccccc12	methyl (1H-indol-3-ylmethyl)dithiocarbamate	Brassinine	InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)	methyl (1H-indol-3-ylmethyl)carbamodithioate	QYKQWFZDEDFELK-UHFFFAOYSA-N	236.35846	C11H12N2S2				beilstein	3611293;	;cas	105748-59-2;	;formula	C11H12N2S2
chebi:113351				1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea		PUSZFNDBKFADMS-TXTKFYIRSA-N	InChI=1S/C26H40N8O5/c1-19-14-34(20(2)17-35)25(36)5-4-8-33-15-22(29-30-33)18-39-23(19)16-31(3)26(37)28-21-6-7-27-24(13-21)32-9-11-38-12-10-32/h6-7,13,15,19-20,23,35H,4-5,8-12,14,16-18H2,1-3H3,(H,27,28,37)/t19-,20-,23-/m1/s1	544.647	C26H40N8O5	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-24762;	;formula	C26H40N8O5
chebi:2885				Aspidoalbine		BJYVZJQGRUSSBS-BMZZKGLRSA-N	InChI=1S/C24H32N2O5/c1-4-18(27)26-17-6-8-22-7-5-11-25-12-9-23(17,24(22,25)31-13-10-22)15-14-16(29-2)21(30-3)20(28)19(15)26/h14,17,28H,4-13H2,1-3H3/t17-,22-,23-,24+/m1/s1	428.522	Aspidoalbine	CCC(=O)N1[C@@H]2CC[C@]34CCO[C@@]33N(CC[C@@]23c2cc(OC)c(OC)c(O)c12)CCC4	C24H32N2O5				cas	2122-25-0;	;kegg	C09038;	;formula	C24H32N2O5
chebi:100229				N-[(2S,4aS,12aS)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide		InChI=1S/C27H32FN3O5/c1-3-5-25(32)30-19-8-11-23-21(13-19)27(34)31(2)22-10-9-20(36-24(22)16-35-23)14-26(33)29-15-17-6-4-7-18(28)12-17/h4,6-8,11-13,20,22,24H,3,5,9-10,14-16H2,1-2H3,(H,29,33)(H,30,32)/t20-,22-,24+/m0/s1	497.560	BYJFOJVMGKORHN-ODGPQVTHSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@H](O3)CC(=O)NCC4=CC(=CC=C4)F)N(C2=O)C	C27H32FN3O5				lincs	LSM-11606;	;formula	C27H32FN3O5
chebi:40035				4-methylimidazole		Cc1c[nH]cn1	4(5)-methylimidazole	4-METHYLIMIDAZOLE	4MI	InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)	XLSZMDLNRCVEIJ-UHFFFAOYSA-N	4-Me-i	C4H6N2	4-methyl-1H-imidazole	4-MEI	82.10380				wikipedia	4-Methylimidazole;	;pdbechem	4MZ;	;kegg	C19262;	;formula	C4H6N2;	;cas	822-36-6;	;pmid	16180012	2254202	17619857	2079523	24161;	;reaxys	1453
chebi:106291				N-[[(4R,5S)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide		InChI=1S/C27H36N2O6S2/c1-19-9-12-24(13-10-19)36(31,32)28(4)17-26-20(2)16-29(21(3)18-30)37(33,34)27-14-11-23(15-25(27)35-26)22-7-5-6-8-22/h7,9-15,20-21,26,30H,5-6,8,16-18H2,1-4H3/t20-,21+,26-/m1/s1	C27H36N2O6S2	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@@H](C)CO	ZNXYRHHWSDGXHP-YZIHRLCOSA-N	548.718		chebi:35358		lincs	LSM-17652;	;formula	C27H36N2O6S2
chebi:20021				3-fluorobenzoic acid		140.11180	3-fluorobenzoic acid	C7H5FO2	m-Fluorobenzoic acid	InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)	3-Fluorobenzoic acid	meta-Fluorobenzoic acid	OC(=O)c1cccc(F)c1	MXNBDFWNYRNIBH-UHFFFAOYSA-N		chebi:24071		beilstein	1906920;	;kegg	C02364;	;formula	C7H5FO2;	;cas	455-38-9;	;pmid	16348996	8002393	15352819;	;reaxys	1906920
chebi:73508				Glu-Pro		N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(O)=O	L-Glu-L-Pro	L-alpha-glutamyl-L-proline	C10H16N2O5	InChI=1S/C10H16N2O5/c11-6(3-4-8(13)14)9(15)12-5-1-2-7(12)10(16)17/h6-7H,1-5,11H2,(H,13,14)(H,16,17)/t6-,7-/m0/s1	YBTCBQBIJKGSJP-BQBZGAKWSA-N	244.24440	EP	E-P		chebi:46761		hmdb	HMDB28827;	;reaxys	9569120;	;formula	C10H16N2O5
chebi:4702		chebi:105798	chebi:42295	chebi:101089		dorzolamide		InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1	4-Ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*6*-thieno[2,3-b]thiopyran-2-sulfonic acid amide	(4S,6S)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide	IAVUPMFITXYVAF-XPUUQOCRSA-N	(4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE	(4S,6S)-4-ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*6*-thieno[2,3-b]thiopyran-2-sulfonic acid amide	Dorzolamide	DORZOLAMIDE	dorzolamide	C10H16N2O4S3	CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O	324.44000	4-ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda6-thieno[2,3-b]thiopyran-2-sulfonic acid amide	4S,6S-dorzolamide	(4S,trans)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide		chebi:35358		wikipedia	Dorzolamide;	;beilstein	5910880;	;lincs	LSM-5597;	;kegg	D07871	C06969;	;formula	324.44000	C10H16N2O4S3;	;patent	EP296879	US4797413;	;cas	120279-96-1;	;drugbank	DB00869;	;pmid	11906288	11425561	10762051	14611846	14684332	11229775;	;pdbechem	ETS
chebi:75837				phytyl diphosphate		3,7R,11R,15-tetramethyl-2E-hexadecen-1-ol diphosphate	456.49080	InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b20-15+/t18-,19-/m1/s1	C20H42O7P2	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O	(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl trihydrogen diphosphate	ITPLBNCCPZSWEU-PYDDKJGSSA-N		chebi:18187		kegg	C05427;	;knapsack	C00007255;	;formula	C20H42O7P2;	;lipid_maps_instance	LMPR0104010008
chebi:33315				monoatomic helium		He	elemental helium				formula	He
chebi:95606				2-fluoro-N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C26H30FN3O6S2/c1-18-15-30(19(2)17-31)38(34,35)26-9-8-21(20-10-12-28-13-11-20)14-23(26)36-24(18)16-29(3)37(32,33)25-7-5-4-6-22(25)27/h4-14,18-19,24,31H,15-17H2,1-3H3/t18-,19+,24+/m0/s1	563.664	C26H30FN3O6S2	QHDFXKNEEFSYRF-XLNZFTOWSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@H](C)CO				lincs	LSM-6985;	;formula	C26H30FN3O6S2
chebi:93740				LSM-4239		InChI=1S/C22H20FN3O2/c1-22(2)19-15(14-8-4-6-10-17(14)24-19)11-18-20(27)25(21(28)26(18)22)12-13-7-3-5-9-16(13)23/h3-10,18,24H,11-12H2,1-2H3/t18-/m0/s1	CC1(C2=C(C[C@@H]3N1C(=O)N(C3=O)CC4=CC=CC=C4F)C5=CC=CC=C5N2)C	C22H20FN3O2	377.412	RDUPLSWJXORTBB-SFHVURJKSA-N				lincs	LSM-4239;	;formula	C22H20FN3O2
chebi:115215				3-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		491.602	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C24H33N3O6S/c1-16-13-25-17(2)15-33-22-11-18(9-10-21(22)24(28)27(3)14-23(16)32-5)26-34(29,30)20-8-6-7-19(12-20)31-4/h6-12,16-17,23,25-26H,13-15H2,1-5H3/t16-,17+,23+/m0/s1	C24H33N3O6S	HWGKHULHTVQYGT-YGKZAACZSA-N		chebi:24995		lincs	LSM-26674;	;formula	C24H33N3O6S
chebi:110606				1-(2-fluorophenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C25H33FN4O4/c1-16-13-29(3)17(2)15-34-22-12-18(27-25(32)28-21-9-7-6-8-20(21)26)10-11-19(22)24(31)30(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17-,23+/m0/s1	472.553	ZXTSYIHAQFFGAZ-HKARXFIJSA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C	C25H33FN4O4		chebi:24995		lincs	LSM-22051;	;formula	C25H33FN4O4
chebi:96822				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		509.621	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO	InChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)6-5-11-28-19(12-24-25-28)16-34-22(17)14-26(3)35(31,32)21-9-7-20(33-4)8-10-21/h7-10,12,17-18,22,29H,5-6,11,13-16H2,1-4H3/t17-,18-,22-/m0/s1	C23H35N5O6S	QVFRXOMYJDWMPT-SPEDKVCISA-N		chebi:24995		lincs	LSM-8201;	;formula	C23H35N5O6S
chebi:105987				N-(2-cyanophenyl)-2-[(5,7-dibromo-8-quinolinyl)oxy]acetamide		C1=CC=C(C(=C1)C#N)NC(=O)COC2=C(C=C(C3=C2N=CC=C3)Br)Br	C18H11Br2N3O2	461.107	InChI=1S/C18H11Br2N3O2/c19-13-8-14(20)18(17-12(13)5-3-7-22-17)25-10-16(24)23-15-6-2-1-4-11(15)9-21/h1-8H,10H2,(H,23,24)	BZSRLWRYILGATR-UHFFFAOYSA-N				lincs	LSM-17348;	;formula	C18H11Br2N3O2
chebi:101713				compound E		JNGZXGGOCLZBFB-IVCQMTBJSA-N	490.502	gamma-secretase inhibitor XXI	InChI=1S/C27H24F2N4O3/c1-16(30-23(34)14-17-12-19(28)15-20(29)13-17)26(35)32-25-27(36)33(2)22-11-7-6-10-21(22)24(31-25)18-8-4-3-5-9-18/h3-13,15-16,25H,14H2,1-2H3,(H,30,34)(H,32,35)/t16-,25+/m0/s1	N(2)-[(3,5-difluorophenyl)acetyl]-N-[(3S)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-L-alaninamide	C=1(C=2C(N(C([C@H](N1)NC([C@@H](NC(CC=3C=C(C=C(C3)F)F)=O)C)=O)=O)C)=CC=CC2)C=4C=CC=CC4	C27H24F2N4O3		chebi:38582		reaxys	14671471;	;formula	C27H24F2N4O3
chebi:80224				[Dihydrolipoyllysine-residue (2-methylpropanoyl)transferase] S-(2-methylbutanoyl)dihydrolipoyllysine		C13H24NO2S2	S-(2-Methylbutanoyl)-dihydrolipoamide-E	CC[C@H](C)C(=O)SCCC(S)CCCCC(=O)N[*]	290.46500				kegg	C15979;	;formula	C13H24NO2S2
chebi:69615				Trichothosporon A, (rel)-		InChI=1S/C22H30O7/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(23)22-18(24)21(26)28-17(19(22)29-22)20(25)27-5/h7-8,10-12,16-17,19,21,23,26H,6,9H2,1-5H3/b11-7+,14-10+,15-12+/t16?,17-,19-,21-,22+/m1/s1	[H][C@]12O[C@@]1(C(O)\\C=C(C)\\C=C\\C=C(/C)CCC=C(C)C)C(=O)[C@H](O)O[C@H]2C(=O)OC	IREYQNQKCFYKND-ISSAMECVSA-N	C22H30O7	rel-alpha-L-lyxo-Hex-2-ulosepyranuronic acid, 3,4-anhydro-3-C-[(2E,4E,6E)-1-hydroxy-3,7,11-trimethyl-2,4,6,10-dodecatetraen-1-yl]-, methyl ester	406.46940				pmid	21978324;	;formula	C22H30O7
chebi:34691				dicloxacillin sodium		492.30800	Dicloxacillin sodium	GXOMMGAFBINOJY-SLINCCQESA-M	C19H16Cl2N3NaO5S	sodium 6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylate	Sodium dicloxacillin	[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C([O-])=O	InChI=1S/C19H17Cl2N3O5S.Na/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/q;+1/p-1/t13-,14+,17-;/m1./s1				beilstein	4778711;	;cas	343-55-5;	;kegg	C13756;	;formula	C19H16Cl2N3NaO5S;	;drugbank	DB00485
chebi:58072				carbon monoxide(1+)		XPRMKTHGXOVKEH-UHFFFAOYSA-N	InChI=1S/CHO/c1-2/h1H/q+1	methylidyneoxonium	methylidyneoxidanium	C#[O+]	CO(1+)	CHO	29.01800				formula	CHO
chebi:30084				dicarbon(1+)		[C2](+)	dicarbon(1+)	InChI=1S/C2/c1-2/q+1	C2(+)	[C]#[C+]	C2	24.02140	ADIRGMFQWJHVBM-UHFFFAOYSA-N		chebi:33420		formula	C2
chebi:129612				1-[[(2R,3S)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		484.589	C26H36N4O5	InChI=1S/C26H36N4O5/c1-17-14-30(18(2)16-31)25(32)22-13-20(28(3)4)9-12-23(22)35-24(17)15-29(5)26(33)27-19-7-10-21(34-6)11-8-19/h7-13,17-18,24,31H,14-16H2,1-6H3,(H,27,33)/t17-,18+,24-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO	WPUIFJYVSOAUNQ-RHGYRFJNSA-N				lincs	LSM-41163;	;formula	C26H36N4O5
chebi:76428				(2E,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	C49H76N7O17P3S	1160.15100	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	2trans,13cis,16cis,19cis,22cis-octacosapentaenoyl-CoA(4-)	(2E,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA	JXEUFGLQOCIMLF-SFEDFVPASA-J	InChI=1S/C49H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h8-9,11-12,14-15,17-18,28-29,36-38,42-44,48,59-60H,4-7,10,13,16,19-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-4/b9-8-,12-11-,15-14-,18-17-,29-28+/t38-,42-,43-,44+,48-/m1/s1	(2E,13Z,16Z,19Z,22Z)-octacosapentaenoyl-coenzyme A(4-)		chebi:58856		formula	C49H76N7O17P3S
chebi:499361				aprepitant		aprepitant	5-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one	aprepitantum	C23H21F7N4O3	C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F	534.42670	3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-Delta(2)-1,2,4-triazolin-5-one	InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1	ATALOFNDEOCMKK-OITMNORJSA-N				wikipedia	Aprepitant;	;beilstein	8096869;	;lincs	LSM-5637;	;kegg	D02968;	;hmdb	HMDB14811;	;formula	C23H21F7N4O3;	;cas	170729-80-3;	;drugbank	DB00673;	;pmid	22260216	22995650	22187110	21415280	23370141	23062719	23191934	22141732	23560185;	;reaxys	8096869
chebi:129132				[(1S)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-(3-fluorophenyl)methanone		InChI=1S/C27H32FN3O5S/c1-4-37(34,35)30-12-10-27(11-13-30)17-31(26(33)18-6-5-7-19(28)14-18)23(16-32)25-24(27)21-9-8-20(36-3)15-22(21)29(25)2/h5-9,14-15,23,32H,4,10-13,16-17H2,1-3H3/t23-/m1/s1	C27H32FN3O5S	CCS(=O)(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)C5=CC(=CC=C5)F	529.626	VPMUVHDMQJJSFN-HSZRJFAPSA-N				lincs	LSM-40683;	;formula	C27H32FN3O5S
chebi:86169				1-tetradecanoyl-2-tetracosanoyl-sn-glycero-3-phosphocholine		GPCho(14:0/24:0)	818.19830	C46H92NO8P	1-Myristoyl-2-lignoceroyl-sn-glycero-3-phosphocholine	PC(14:0/24:0)	(2R)-2-(tetracosanoyloxy)-3-(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	Phosphatidylcholine(14:0/24:0)	HZKNKWPYIHKKKL-USYZEHPZSA-N	InChI=1S/C46H92NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-17-15-13-11-9-7-2/h44H,6-43H2,1-5H3/t44-/m1/s1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C		chebi:66861	chebi:87691		hmdb	HMDB07893;	;formula	C46H92NO8P;	;lipid_maps_instance	LMGP01010515
chebi:71150				N-(2-hydroxyheptacosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		InChI=1S/C50H99NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-43(54)49(59)51-41(39-60-50-48(58)47(57)46(56)44(38-52)61-50)45(55)42(53)36-33-30-27-25-24-26-29-32-35-40(2)3/h40-48,50,52-58H,4-39H2,1-3H3,(H,51,59)/t41-,42+,43?,44+,45-,46+,47-,48+,50+/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	CKWZVFIXNQOFER-AYCODBGOSA-N	C50H99NO10	874.32180	1-O-beta-D-glucosyl-4-hydroxy-N-(2-hydroxyheptacosanoyl)-15-methylhexadecasphinganine		chebi:70814		formula	C50H99NO10
chebi:89477				PC(P-18:1(9Z)/24:1(15Z))		GPCho(42:2)	Phosphatidylcholine(18:1n9/24:1n9)	trimethyl(2-{[(2R)-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-2-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)azanium	Lecithin	GPCho(18:1/24:1)	Phosphatidylcholine(18:1w9/24:1w9)	C([C@](CO/C=C\\CCCCCC/C=C\\CCCCCCCC)([H])OC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C	1-(1-Enyl-oleoyl)-2-nervonoyl-sn-glycero-3-phosphocholine	InChI=1S/C50H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h20-23,42,45,49H,6-19,24-41,43-44,46-48H2,1-5H3/b22-20-,23-21-,45-42-/t49-/m1/s1	PC(18:1w9/24:1w9)	GPCho(18:1w9/24:1w9)	854.275	Phosphatidylcholine(18:1/24:1)	Phosphatidylcholine(42:2)	C50H96NO7P	GPCho(18:1n9/24:1n9)	PC(18:1/24:1)	MHYVCIAEFGWAIU-SKTGCJPMSA-N	PC aa C42:2	PC(42:2)	PC(18:1n9/24:1n9)		chebi:36313		hmdb	HMDB11330;	;pmid	24023812;	;formula	C50H96NO7P
chebi:30794		chebi:25132	chebi:6660	chebi:44060		malonic acid		H2malo	InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)	C3H4O4	Malonic acid	propanedioic acid	HOOC-CH2-COOH	MALONIC ACID	104.06146	OFOBLEOULBTSOW-UHFFFAOYSA-N	OC(=O)CC(O)=O	Propanedioic acid		chebi:28383		wikipedia	Malonic_acid;	;pdbechem	MLA;	;kegg	C00383;	;formula	C3H4O4;	;lipid_maps_instance	LMFA01170041;	;cas	141-82-2;	;metacyc	MALONATE;	;knapsack	C00001193;	;reaxys	1751370;	;beilstein	1751370;	;hmdb	HMDB00691;	;gmelin	2550;	;drugbank	DB02175;	;pmid	22770225
chebi:93699				1-[(3,4-dichlorophenyl)methyl]-3-indazolecarboxylic acid		C15H10Cl2N2O2	C1=CC=C2C(=C1)C(=NN2CC3=CC(=C(C=C3)Cl)Cl)C(=O)O	DGRMEXOCSJEPGJ-UHFFFAOYSA-N	InChI=1S/C15H10Cl2N2O2/c16-11-6-5-9(7-12(11)17)8-19-13-4-2-1-3-10(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)	321.159				lincs	LSM-4183;	;formula	C15H10Cl2N2O2
chebi:98441				LSM-9820		BARBWXSVHSAMRQ-ATJLQDCWSA-N	InChI=1S/C29H36N4O3/c1-30-13-15-31(16-14-30)29(36)27-24(19-34)23-18-32-25(26(23)33(27)17-21-7-8-21)12-11-22(28(32)35)10-9-20-5-3-2-4-6-20/h2-6,9-12,21,23-24,26-27,34H,7-8,13-19H2,1H3/t23-,24-,26+,27-/m0/s1	488.622	C29H36N4O3	CN1CCN(CC1)C(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C=CC5=CC=CC=C5)[C@@H]3N2CC6CC6)CO		chebi:22475		lincs	LSM-9820;	;formula	C29H36N4O3
chebi:50709				D-homomethionine		(2R)-2-amino-5-(methylsulfanyl)pentanoic acid	163.23896	C6H13NO2S	5-(methylsulfanyl)-D-norvaline	SFSJZXMDTNDWIX-RXMQYKEDSA-N	InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1	CSCCC[C@@H](N)C(O)=O		chebi:50707		beilstein	4658034;	;formula	C6H13NO2S
chebi:1446				3-Acetylnerbowdine		3-Acetylnerbowdine	BSVABPABKQCTBP-GZJVQYRHSA-N	361.390	InChI=1S/C19H23NO6/c1-10(21)26-11-5-15-19(16(22)6-11)3-4-20(15)8-12-13(19)7-14-18(17(12)23-2)25-9-24-14/h7,11,15-16,22H,3-6,8-9H2,1-2H3/t11-,15-,16-,19+/m1/s1	COc1c2OCOc2cc2c1CN1CC[C@@]22[C@H]1C[C@H](C[C@H]2O)OC(C)=O	C19H23NO6				cas	100196-22-3;	;kegg	C08514;	;knapsack	C00001558;	;formula	C19H23NO6
chebi:66265				2,2',4'-trihydroxy-6'-methoxy-3',5'-dimethylchalcone		C18H18O5	COc1c(C)c(O)c(C)c(O)c1C(=O)\\C=C\\c1ccccc1O	SPWBEELZNSXNME-CMDGGOBGSA-N	InChI=1S/C18H18O5/c1-10-16(21)11(2)18(23-3)15(17(10)22)14(20)9-8-12-6-4-5-7-13(12)19/h4-9,19,21-22H,1-3H3/b9-8+	314.33250	(2E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one		chebi:23086	chebi:25235		reaxys	10194818;	;formula	C18H18O5;	;pmid	15679330
chebi:126713				(1R,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinoline-2-carboxamide		C18H18FN3O2	327.354	C1[C@H]2[C@H]([C@@H](N2C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=CC=C4N1	ZANRKKPBGNDREH-YESZJQIVSA-N	InChI=1S/C18H18FN3O2/c19-11-5-7-12(8-6-11)21-18(24)22-15-9-20-14-4-2-1-3-13(14)17(15)16(22)10-23/h1-8,15-17,20,23H,9-10H2,(H,21,24)/t15-,16-,17+/m0/s1				lincs	LSM-38276;	;formula	C18H18FN3O2
chebi:101152				4-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3S)-3-methoxy-2-methyl-4-[methyl(2-thiazolylmethyl)amino]butyl]benzenesulfonamide		HDBUQVYPKWOJFH-JTDSTZFVSA-N	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@@H](CN(C)CC2=NC=CS2)OC	459.601	C20H30FN3O4S2	InChI=1S/C20H30FN3O4S2/c1-15(19(28-4)12-23(3)13-20-22-9-10-29-20)11-24(16(2)14-25)30(26,27)18-7-5-17(21)6-8-18/h5-10,15-16,19,25H,11-14H2,1-4H3/t15-,16+,19-/m1/s1		chebi:35358		lincs	LSM-12521;	;formula	C20H30FN3O4S2
chebi:116518				2-[[2-(4-methoxyphenyl)-5-methyl-7-pyrazolo[1,5-a]pyrimidinyl]amino]ethanol		C16H18N4O2	CC1=NC2=CC(=NN2C(=C1)NCCO)C3=CC=C(C=C3)OC	298.340	InChI=1S/C16H18N4O2/c1-11-9-15(17-7-8-21)20-16(18-11)10-14(19-20)12-3-5-13(22-2)6-4-12/h3-6,9-10,17,21H,7-8H2,1-2H3	BXVYSVNNCZSPAS-UHFFFAOYSA-N				lincs	LSM-27972;	;formula	C16H18N4O2
chebi:99468				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[oxo-(propan-2-ylamino)methyl]amino]ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide		CC(C)NC(=O)NCC[C@@H]1CC[C@H]([C@@H](O1)CO)NC(=O)CCN2CCCCC2	InChI=1S/C20H38N4O4/c1-15(2)22-20(27)21-10-8-16-6-7-17(18(14-25)28-16)23-19(26)9-13-24-11-4-3-5-12-24/h15-18,25H,3-14H2,1-2H3,(H,23,26)(H2,21,22,27)/t16-,17+,18-/m0/s1	398.541	JVYCUASVIANWPE-KSZLIROESA-N	C20H38N4O4				lincs	LSM-10847;	;formula	C20H38N4O4
chebi:104317				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@H]1C)C)OC)C	486.562	C25H34N4O6	ILZDYFIBDLQWDD-XCGNWRKASA-N	InChI=1S/C25H34N4O6/c1-7-23(30)29-12-15(2)22(33-6)13-28(5)25(32)19-9-8-18(11-21(19)34-14-16(29)3)26-24(31)20-10-17(4)35-27-20/h8-11,15-16,22H,7,12-14H2,1-6H3,(H,26,31)/t15-,16-,22-/m1/s1		chebi:24995		lincs	LSM-15682;	;formula	C25H34N4O6
chebi:36573				mercury dicyanide		mercuric cyanide	FQGYCXFLEQVDJQ-UHFFFAOYSA-N	Hg(CN)2	C2HgN2	[Hg(CN)2]	Quecksilber(II)-cyanid	N#C[Hg]C#N	InChI=1S/2CN.Hg/c2*1-2;	mercury dicyanide	mercury cyanide	hydrargyrum cyanatum	cyanure de mercure	mercurius cyanatus	mercury(II) cyanide	dicyanomercury	252.62488				cas	592-04-1;	;beilstein	3679510	4652800;	;gmelin	2563;	;formula	C2HgN2;	;molbase	127
chebi:50023				m-aminophenylarsonous acid		KACQPIDTGIOEQD-UHFFFAOYSA-N	(3-aminophenyl)arsonous acid	C6H8AsNO2	201.05486	Nc1cccc(c1)[As](O)O	InChI=1S/C6H8AsNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2		chebi:50020		beilstein	2829711;	;formula	C6H8AsNO2
chebi:100866				N-[(5S,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide		525.613	QTFKJTMJQVNOKY-UYXZNNOOSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4	C29H36FN3O5	InChI=1S/C29H36FN3O5/c1-18-15-33(27(34)13-20-5-6-20)19(2)17-38-25-14-23(31-28(35)21-7-9-22(30)10-8-21)11-12-24(25)29(36)32(3)16-26(18)37-4/h7-12,14,18-20,26H,5-6,13,15-17H2,1-4H3,(H,31,35)/t18-,19+,26-/m1/s1		chebi:24995		lincs	LSM-12240;	;formula	C29H36FN3O5
chebi:91619				N-[(4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-yl)methyl]carbamic acid (phenylmethyl) ester		WZHJKEUHNJHDLS-UHFFFAOYSA-N	403.518	CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5	C25H29N3O2	InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)				lincs	LSM-1441;	;formula	C25H29N3O2
chebi:31964				Pazufloxacin		C16H15FN2O4	Pazufloxacin				cas	127045-41-4;	;kegg	D01153;	;formula	C16H15FN2O4
chebi:128931				cyclopropyl-[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4CC4	C24H33N3O2	395.539	InChI=1S/C24H33N3O2/c1-25(2)13-5-6-18-7-9-19(10-8-18)23-21-16-26(24(29)20-11-12-20)14-3-4-15-27(21)22(23)17-28/h7-10,20-23,28H,3-4,11-17H2,1-2H3/t21-,22-,23-/m0/s1	KSGFMMBIGCMZOP-VABKMULXSA-N				lincs	LSM-40483;	;formula	C24H33N3O2
chebi:45585				ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate		AQJQFCRTSWIUCY-UHFFFAOYSA-N	[H]c1c([H])c([H])c2N=C(N3C([H])([H])C([H])([H])N(c4nc(c([H])s4)C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])Sc2c1[H]	InChI=1S/C18H20N4O2S2/c1-2-24-17(23)14-11-26-18(20-14)22-9-7-21(8-10-22)16-12-25-15-6-4-3-5-13(15)19-16/h3-6,11H,2,7-10,12H2,1H3	ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate	2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER	C18H20N4O2S2	388.50916		chebi:23990		pdbechem	SD8;	;formula	C18H20N4O2S2
chebi:132121				2-glyceryl 14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate		2-glyceryl-14,15-epoxy-(5Z,8Z,11Z)-eicosatrienoate	2-[14,15-epoxy-(5Z,8Z,11Z)-icosatrienoyl]glycerol	2-(14,15-Epoxyeicosatrienoyl) Glycerol	14,15-epoxy-(5Z,8Z,11Z)-eicosatrienoic acid 2-glyceryl ester	2-14,15-EG	1,3-dihydroxypropan-2-yl (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate	14,15-EET 2-glyceryl ester	C23H38O5	InChI=1S/C23H38O5/c1-2-3-12-15-21-22(28-21)16-13-10-8-6-4-5-7-9-11-14-17-23(26)27-20(18-24)19-25/h4,6-7,9-10,13,20-22,24-25H,2-3,5,8,11-12,14-19H2,1H3/b6-4-,9-7-,13-10-	2-glyceryl 14,15-EET	LPMVKZXODWQHGJ-ILYOTBPNSA-N	C(CCC)CC1C(C/C=C\\C/C=C\\C/C=C\\CCCC(OC(CO)CO)=O)O1	394.546	2-[14,15-epoxy-(5Z,8Z,11Z)-eicosatrienoyl]glycerol	14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid 2-glyceryl ester		chebi:32955	chebi:35748	chebi:17389		pmcid	PMC1951943;	;hmdb	HMDB13651;	;formula	C23H38O5;	;cas	848667-56-1;	;pmid	18606824	26093338	17283047	16113065;	;reaxys	24312050
chebi:101289				LSM-12655		InChI=1S/C29H41N3O4/c1-19(2)22(5)30-29(35)31(6)16-27-20(3)15-32(21(4)17-33)28(34)26-14-10-9-13-25(26)24-12-8-7-11-23(24)18-36-27/h7-14,19-22,27,33H,15-18H2,1-6H3,(H,30,35)/t20-,21+,22-,27+/m0/s1	C29H41N3O4	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@@H](C)C(C)C)[C@H](C)CO	RFSXMDVZFWHRJB-JLFWUPFSSA-N	495.655				lincs	LSM-12655;	;formula	C29H41N3O4
chebi:130254				(6S,7S,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		389.266	InChI=1S/C14H17BrN2O4S/c1-22(20,21)16-6-11-14(9-2-4-10(15)5-3-9)12(8-18)17(11)13(19)7-16/h2-5,11-12,14,18H,6-8H2,1H3/t11-,12+,14+/m1/s1	CWJBQADCDQSGJH-DYEKYZERSA-N	CS(=O)(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br	C14H17BrN2O4S				lincs	LSM-41803;	;formula	C14H17BrN2O4S
chebi:109528				N-[(cyclopentylamino)-oxomethyl]-2-[4-(2-hydroxyphenyl)-1-piperazinyl]acetamide		CYNLWMXZXMFXSM-UHFFFAOYSA-N	C1CCC(C1)NC(=O)NC(=O)CN2CCN(CC2)C3=CC=CC=C3O	InChI=1S/C18H26N4O3/c23-16-8-4-3-7-15(16)22-11-9-21(10-12-22)13-17(24)20-18(25)19-14-5-1-2-6-14/h3-4,7-8,14,23H,1-2,5-6,9-13H2,(H2,19,20,24,25)	346.425	C18H26N4O3				lincs	LSM-20926;	;formula	C18H26N4O3
chebi:69236		chebi:4971		falcarindiol		260.37130	(3S,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol	CCCCCCC\\C=C/[C@H](O)C#CC#C[C@@H](O)C=C	Falcalindiol	Falcarindiol	QWCNQXNAFCBLLV-RCQSYPNMSA-N	InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17-/m0/s1	C17H24O2				kegg	C08449;	;hmdb	HMDB33941;	;formula	C17H24O2;	;cas	55297-87-5;	;pmid	21800857;	;knapsack	C00001283
chebi:55487				dihydrofuro-7-O-methylluteone		384.37930	C21H20O7	COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c2OC(Cc12)C(C)(C)O	QGZBAODZZJPSGQ-UHFFFAOYSA-N	8-(2,4-dihydroxyphenyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-9H-furo[2,3-f]chromen-9-one	InChI=1S/C21H20O7/c1-21(2,25)17-7-12-15(26-3)8-16-18(20(12)28-17)19(24)13(9-27-16)11-5-4-10(22)6-14(11)23/h4-6,8-9,17,22-23,25H,7H2,1-3H3		chebi:38756	chebi:38755		formula	C21H20O7
chebi:100529				LSM-11903		486.517	InChI=1S/C28H26N2O6/c31-15-21-20-14-29-22(10-9-19(27(29)32)8-6-17-4-2-1-3-5-17)25(20)30(26(21)28(33)34)13-18-7-11-23-24(12-18)36-16-35-23/h1-12,20-21,25-26,31H,13-16H2,(H,33,34)/t20-,21-,25+,26-/m0/s1	C28H26N2O6	JUBZNFCZFZOAAP-MSNAGZIKSA-N	C1[C@H]2[C@@H]([C@H](N([C@H]2C3=CC=C(C(=O)N31)C=CC4=CC=CC=C4)CC5=CC6=C(C=C5)OCO6)C(=O)O)CO		chebi:15705		lincs	LSM-11903;	;formula	C28H26N2O6
chebi:9388				Taccalonolide A		Taccalonolide A	702.743	C[C@@H]1C=C2OC(=O)[C@@](C)(O)[C@]2(C)[C@@H]2[C@H](OC(C)=O)[C@H]3[C@@H]4[C@@H](O)C(=O)[C@H]5C[C@@H]6O[C@@H]6[C@H](OC(C)=O)[C@]5(C)[C@H]4[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)[C@@H]12	PTTJLTMUKRRHAT-VJAKQJMOSA-N	InChI=1S/C36H46O14/c1-12-10-19-35(8,36(9,44)32(43)50-19)24-21(12)34(7)22(28(24)45-13(2)37)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(41)26(20)42)11-18-27(49-18)30(33)47-15(4)39/h10,12,17-18,20-24,26-31,42,44H,11H2,1-9H3/t12-,17-,18+,20+,21+,22-,23-,24+,26-,27+,28-,29+,30+,31+,33+,34-,35+,36-/m1/s1	C36H46O14		chebi:74716		cas	108885-68-3;	;kegg	C08635;	;knapsack	C00003756;	;formula	C36H46O14
chebi:97321				(4S,7R,8R)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-14-[(3-fluorophenyl)carbamoylamino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		596.651	DJGRJRLVSKCCNZ-ZENTWMBTSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C	InChI=1S/C30H37FN6O6/c1-17-14-37(30(40)34-27-19(3)35-43-20(27)4)18(2)16-42-25-11-10-23(13-24(25)28(38)36(5)15-26(17)41-6)33-29(39)32-22-9-7-8-21(31)12-22/h7-13,17-18,26H,14-16H2,1-6H3,(H,34,40)(H2,32,33,39)/t17-,18+,26+/m1/s1	C30H37FN6O6		chebi:24995		lincs	LSM-8700;	;formula	C30H37FN6O6
chebi:118944				2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		411.495	C23H29N3O4	YNMAXJORQBUKHH-DBOLQNLKSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3	InChI=1S/C23H29N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-9,12,16,19-21,27H,10-11,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19-,20+,21+/m1/s1				lincs	LSM-30393;	;formula	C23H29N3O4
chebi:74040				alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol		InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(98,99)111-113(100,101)110-81-69(85-64(15)90)78(73(94)67(50-88)105-81)107-80-68(84-63(14)89)77(72(93)66(49-87)104-80)108-83-79(75(96)71(92)65(48-86)106-83)109-82-76(97)74(95)70(91)62(13)103-82/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-88,91-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,89)(H,85,90)(H,98,99)(H,100,101)/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68+,69+,70+,71-,72-,73-,74+,75-,76-,77+,78+,79+,80+,81+,82-,83-/m0/s1	C83H138N2O26P2	1641.92910	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,polycis-undecaprenol	alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-galactopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	JNHZJPLQKQTBFJ-WDJWUHPUSA-N		chebi:26186		pmid	20418877	15713070;	;formula	C83H138N2O26P2
chebi:127908				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C31H39N3O5S	565.726	InChI=1S/C31H39N3O5S/c1-22-18-34(23(2)21-35)31(36)17-27-16-28(32-40(4,37)38)14-15-29(27)39-30(22)20-33(3)19-24-10-12-26(13-11-24)25-8-6-5-7-9-25/h5-16,22-23,30,32,35H,17-21H2,1-4H3/t22-,23-,30-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	XYJNBNRQTGEDGH-ZRLASMASSA-N				lincs	LSM-39464;	;formula	C31H39N3O5S
chebi:129622				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		KRCYYDXJFSFYMC-MKGJDZFWSA-N	C33H42N4O4	InChI=1S/C33H42N4O4/c1-22(2)34-33(40)35-28-15-16-30-29(17-28)32(39)37(24(4)21-38)18-23(3)31(41-30)20-36(5)19-25-11-13-27(14-12-25)26-9-7-6-8-10-26/h6-17,22-24,31,38H,18-21H2,1-5H3,(H2,34,35,40)/t23-,24-,31-/m0/s1	558.712	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO				lincs	LSM-41173;	;formula	C33H42N4O4
chebi:121550				N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-sulfanylidenemethyl]benzamide		CMSYHNSRNXLHDZ-UHFFFAOYSA-N	CCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)C3=CC=CC=C3	C18H17N5O3S3	InChI=1S/C18H17N5O3S3/c1-2-15-21-22-18(28-15)23-29(25,26)14-10-8-13(9-11-14)19-17(27)20-16(24)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,22,23)(H2,19,20,24,27)	447.558				lincs	LSM-32993;	;formula	C18H17N5O3S3
chebi:27901		chebi:8282	chebi:26166		podorhizol beta-D-glucoside		Podorhizol beta-D-glucoside	IETDTZKBVWFSKR-XYEVPOBGSA-N	InChI=1S/C28H34O13/c1-34-18-8-14(9-19(35-2)26(18)36-3)25(41-28-24(32)23(31)22(30)20(10-29)40-28)21-15(11-37-27(21)33)6-13-4-5-16-17(7-13)39-12-38-16/h4-5,7-9,15,20-25,28-32H,6,10-12H2,1-3H3/t15-,20+,21-,22+,23-,24+,25+,28-/m0/s1	C28H34O13	(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxotetrahydrofuran-3-yl](3,4,5-trimethoxyphenyl)methyl beta-D-glucopyranoside	578.56176	[H][C@]1([C@H](COC1=O)Cc1ccc2OCOc2c1)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(OC)c(OC)c(OC)c1		chebi:37581	chebi:35618	chebi:22798	chebi:22743		cas	17187-73-4;	;kegg	C10876;	;knapsack	C00002621;	;formula	C28H34O13
chebi:121868				4-[[(4S)-3-[2-(1-adamantyl)ethyl]-2-amino-4,5-dihydroimidazol-4-yl]methyl]phenol		353.502	FLQJADCPCJPEIP-ONUXSRJRSA-N	InChI=1S/C22H31N3O/c23-21-24-14-19(10-15-1-3-20(26)4-2-15)25(21)6-5-22-11-16-7-17(12-22)9-18(8-16)13-22/h1-4,16-19,26H,5-14H2,(H2,23,24)/t16?,17?,18?,19-,22?/m0/s1	C1[C@@H](N(C(=N1)N)CCC23CC4CC(C2)CC(C4)C3)CC5=CC=C(C=C5)O	C22H31N3O				lincs	LSM-33311;	;formula	C22H31N3O
chebi:106028				N-[[2-[cyclohexyl(methyl)amino]-5-nitrophenyl]methylideneamino]-2-phenoxyacetamide		InChI=1S/C22H26N4O4/c1-25(18-8-4-2-5-9-18)21-13-12-19(26(28)29)14-17(21)15-23-24-22(27)16-30-20-10-6-3-7-11-20/h3,6-7,10-15,18H,2,4-5,8-9,16H2,1H3,(H,24,27)	410.467	LPAXYLXDCLVQJS-UHFFFAOYSA-N	C22H26N4O4	CN(C1CCCCC1)C2=C(C=C(C=C2)[N+](=O)[O-])C=NNC(=O)COC3=CC=CC=C3				lincs	LSM-17389;	;formula	C22H26N4O4
chebi:28753		chebi:19588	chebi:1105		2-hexaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone		C38H56O4	InChI=1S/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+	COC1=C(O)C(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O	YPBJTTYNKXYYKL-HGJBZHBGSA-N	2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone	2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone	576.84884		chebi:35795		kegg	C05805;	;formula	C38H56O4
chebi:47138				N-[(5R)-5-(4-bromobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]benzenesulfonamide		457.38810	C16H13BrN2O3S3	[H]N(N1C(=S)S[C@@]([H])(C1=O)C([H])([H])c1c([H])c([H])c(Br)c([H])c1[H])S(=O)(=O)c1c([H])c([H])c([H])c([H])c1[H]	InChI=1S/C16H13BrN2O3S3/c17-12-8-6-11(7-9-12)10-14-15(20)19(16(23)24-14)18-25(21,22)13-4-2-1-3-5-13/h1-9,14,18H,10H2/t14-/m1/s1	ZUOVUVKEEZXELB-CQSZACIVSA-N	N-[(5R)-5-(4-bromobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]benzenesulfonamide	5R-(4-BROMOPHENYLMETHYL)-3-(BENZENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE		chebi:35358		pdbechem	5H;	;formula	C16H13BrN2O3S3
chebi:50163				alpha-glutamyl phosphate		alpha-glutamyl dihydrogen phosphate	NC(CCC(O)=O)C(=O)OP(O)(O)=O	227.10920	YHMNHCAJNORJNE-UHFFFAOYSA-N	4-amino-5-oxo-5-(phosphonooxy)pentanoic acid	InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)	glutam-1-yl dihydrogen phosphate	C5H10NO7P				formula	C5H10NO7P
chebi:96105				4-[[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		VHCZRFPKNWPULV-RZIGYZOXSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	C30H36N2O6S	InChI=1S/C30H36N2O6S/c1-20-7-5-6-8-26(20)25-13-14-29-27(15-25)38-28(21(2)16-32(22(3)19-33)39(29,36)37)18-31(4)17-23-9-11-24(12-10-23)30(34)35/h5-15,21-22,28,33H,16-19H2,1-4H3,(H,34,35)/t21-,22+,28-/m1/s1	552.684		chebi:22723		lincs	LSM-7484;	;formula	C30H36N2O6S
chebi:67264				geranic acid		Geranilyc acid	CC(C)=CCC\\C(C)=C\\C(O)=O	3,7-Dimethyl-2E,6-octadienoic acid	trans-3,7-dimethyl-2,6-octadien-1-oic acid	168.23280	InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+	trans-geranoic acid	Geranoic acid	(E)-3,7-dimethylocta-2,6-dienoic acid	(2E)-3,7-dimethylocta-2,6-dienoic acid	C10H16O2	trans-geranic acid	ZHYZQXUYZJNEHD-VQHVLOKHSA-N	3,7-Dimethylocta-2,6-dienoate		chebi:26208	chebi:79020	chebi:62499		wikipedia	Geranic_acid;	;cas	4698-08-2	459-80-3;	;kegg	C16461;	;hmdb	HMDB36103;	;formula	C10H16O2;	;lipid_maps_instance	LMFA01030784;	;metacyc	CPD-7618;	;patent	US2008161397	US2012014883;	;reaxys	1705144;	;pmid	22286981	23286867	21033696	22536331	18081247	21296182
chebi:27827		chebi:7924	chebi:25855		paraoxon		p-nitrophenyl diethyl phosphate	WYMSBXTXOHUIGT-UHFFFAOYSA-N	diethyl 4-nitrophenyl phosphate	O,O-diethyl O-p-nitrophenyl phosphate	Paraoxon	phosphacol	C10H14NO6P	InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3	diethyl p-nitrophenyl phosphate	diethyl paraoxon	CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O	275.19500	ethyl paraoxon	phosphoric acid diethyl 4-nitrophenyl ester				wikipedia	Paraoxon;	;cas	311-45-5;	;kegg	C06606;	;formula	C10H14NO6P;	;gmelin	51821;	;um-bbd_compid	c0088;	;beilstein	1915526;	;pmid	24486155	24413757	24220671	24384224	24357355	24598740	24149933;	;reaxys	1915526
chebi:36998				(4R,5R)-dethiobiotin		AUTOLBMXDDTRRT-HTQZYQBOSA-N	InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8-/m1/s1	214.26160	C10H18N2O3	C[C@H]1NC(=O)N[C@@H]1CCCCCC(O)=O	6-[(4R,5R)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid		chebi:16691		beilstein	958699;	;formula	C10H18N2O3
chebi:109849				2-(3-methyl-1-oxo-2-isoquinolinyl)-N-(3,4,5-trimethoxyphenyl)acetamide		InChI=1S/C21H22N2O5/c1-13-9-14-7-5-6-8-16(14)21(25)23(13)12-19(24)22-15-10-17(26-2)20(28-4)18(11-15)27-3/h5-11H,12H2,1-4H3,(H,22,24)	CC1=CC2=CC=CC=C2C(=O)N1CC(=O)NC3=CC(=C(C(=C3)OC)OC)OC	C21H22N2O5	382.411	CAZGIWNATCYFBK-UHFFFAOYSA-N				lincs	LSM-21277;	;formula	C21H22N2O5
chebi:73401				Arg-Lys-Cys-Gly		L-arginyl-L-lysyl-L-cysteinylglycine	462.56700	R-K-C-G	C17H34N8O5S	InChI=1S/C17H34N8O5S/c18-6-2-1-5-11(24-14(28)10(19)4-3-7-22-17(20)21)16(30)25-12(9-31)15(29)23-8-13(26)27/h10-12,31H,1-9,18-19H2,(H,23,29)(H,24,28)(H,25,30)(H,26,27)(H4,20,21,22)/t10-,11-,12-/m0/s1	DQBFZVFOKCEJMC-SRVKXCTJSA-N	NCCCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CS)C(=O)NCC(O)=O	L-Arg-L-Lys-L-Cys-Gly	RKCG		chebi:48030		formula	C17H34N8O5S
chebi:113143				3-fluoro-6a,7,8,9,10,11-hexahydro-6H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide		C12H15FN2O2S	InChI=1S/C12H15FN2O2S/c13-9-5-6-10-11(8-9)18(16,17)14-12-4-2-1-3-7-15(10)12/h5-6,8,12,14H,1-4,7H2	C1CCC2NS(=O)(=O)C3=C(N2CC1)C=CC(=C3)F	YUXMECOUFJYJTQ-UHFFFAOYSA-N	270.325				lincs	LSM-24554;	;formula	C12H15FN2O2S
chebi:85283				N-(saturated fatty acyl)ethanolamine		N-(2-hydroxyethyl) saturated fatty amides	N-saturated fatty acyl-ethanolamines	N-(saturated fatty acyl)ethanolamines	N-saturated fatty acyl-ethanolamine	OCCNC([*])=O	C3H6NO2R	N-(2-hydroxyethyl) saturated fatty amide		chebi:37622	chebi:52640		formula	C3H6NO2R
chebi:88311				(R)-lorglumide(1-)		IEKOTSCYBBDIJC-LJQANCHMSA-M	ClC1=C(C=C(C(=O)N[C@H](CCC(=O)[O-])C(N(CCCCC)CCCCC)=O)C=C1)Cl	4-{[(2R)-4-carboxylato-1-(dipentylamino)-1-oxobutan-2-yl]carbamoyl}-1,2-dichlorobenzene	InChI=1S/C22H32Cl2N2O4/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28)/p-1/t19-/m1/s1	458.399	(S)-lorglumide anion	C22H31Cl2N2O4		chebi:35757		formula	C22H31Cl2N2O4
chebi:125584				N,N'-dihydroxyoctanediamide		IDQPVOFTURLJPT-UHFFFAOYSA-N	C(CCCC(=O)NO)CCC(=O)NO	C8H16N2O4	204.224	InChI=1S/C8H16N2O4/c11-7(9-13)5-3-1-2-4-6-8(12)10-14/h13-14H,1-6H2,(H,9,11)(H,10,12)		chebi:24650		lincs	LSM-37125;	;formula	C8H16N2O4
chebi:114833				1-[5-(2-amino-5-methyl-4-thiazolyl)-2,3-dihydroindol-1-yl]-1-butanone		InChI=1S/C16H19N3OS/c1-3-4-14(20)19-8-7-11-9-12(5-6-13(11)19)15-10(2)21-16(17)18-15/h5-6,9H,3-4,7-8H2,1-2H3,(H2,17,18)	301.408	MCGGSGQMWHQCGO-UHFFFAOYSA-N	CCCC(=O)N1CCC2=C1C=CC(=C2)C3=C(SC(=N3)N)C	C16H19N3OS				lincs	LSM-26295;	;formula	C16H19N3OS
chebi:97964				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-2-(morpholine-4-carbonyl)-7-pyridin-3-yl-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		FOQMOMHPOVABOQ-RMVXJAJNSA-N	C24H27F3N4O4	InChI=1S/C24H27F3N4O4/c25-24(26,27)5-7-30-20-17(18(14-32)21(30)23(34)29-8-10-35-11-9-29)13-31-19(20)4-3-16(22(31)33)15-2-1-6-28-12-15/h1-4,6,12,17-18,20-21,32H,5,7-11,13-14H2/t17-,18-,20+,21-/m1/s1	492.492	C1COCCN1C(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CN=CC=C5)[C@H]3N2CCC(F)(F)F)CO				lincs	LSM-9343;	;formula	C24H27F3N4O4
chebi:84906				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc		Galbeta1-4GlcNAcbeta1-6(Galbeta1-4GlcNAcbeta1-3)GalNAc	InChI=1S/C36H61N3O26/c1-9(44)37-17-23(50)29(63-35-27(54)25(52)20(47)12(4-40)59-35)14(6-42)61-33(17)57-8-16-22(49)31(19(32(56)58-16)39-11(3)46)65-34-18(38-10(2)45)24(51)30(15(7-43)62-34)64-36-28(55)26(53)21(48)13(5-41)60-36/h12-36,40-43,47-56H,4-8H2,1-3H3,(H,37,44)(H,38,45)(H,39,46)/t12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23-,24-,25+,26+,27-,28-,29-,30-,31-,32?,33-,34+,35+,36+/m1/s1	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactopyranose	(Galbeta1-4GlcNAcbeta)2-3,6-GalNAc	Galb1-4GlcNAcb1-6(Galb1-4GlcNAcb1-3)GalNAc	C36H61N3O26	Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)GalNAc	JDMHQRFVSJPEHJ-PJFIURNASA-N	951.87400	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-D-GalNAc				pmid	25568069;	;formula	C36H61N3O26
chebi:126968				(1R,5S)-7-[4-(3-fluorophenyl)phenyl]-6-(5-pyrimidinylmethyl)-3,6-diazabicyclo[3.1.1]heptane		InChI=1S/C22H21FN4/c23-19-3-1-2-18(8-19)16-4-6-17(7-5-16)22-20-11-24-12-21(22)27(20)13-15-9-25-14-26-10-15/h1-10,14,20-22,24H,11-13H2/t20-,21+,22?	CGRVLYNUZIZELK-CBQGHPETSA-N	C1[C@@H]2C([C@@H](N2CC3=CN=CN=C3)CN1)C4=CC=C(C=C4)C5=CC(=CC=C5)F	C22H21FN4	360.428				lincs	LSM-38531;	;formula	C22H21FN4
chebi:118075				2-[(2R,3R,6S)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		FSRWVHNAALREIT-BBBLOLIVSA-N	InChI=1S/C12H19NO5/c1-3-11(15)13-9-5-4-8(6-12(16)17-2)18-10(9)7-14/h4-5,8-10,14H,3,6-7H2,1-2H3,(H,13,15)/t8-,9-,10+/m1/s1	C12H19NO5	CCC(=O)N[C@@H]1C=C[C@@H](O[C@H]1CO)CC(=O)OC	257.283				lincs	LSM-29524;	;formula	C12H19NO5
chebi:6739				Melosatin A		COc1cc(CCCCCc2ccccc2)c2C(=O)C(=O)Nc2c1OC	353.412	InChI=1S/C21H23NO4/c1-25-16-13-15(12-8-4-7-11-14-9-5-3-6-10-14)17-18(20(16)26-2)22-21(24)19(17)23/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,22,23,24)	C21H23NO4	YRBBTNSJJXHMPP-UHFFFAOYSA-N	Melosatin A				cas	64838-04-6;	;kegg	C09221;	;knapsack	C00001746;	;formula	C21H23NO4
chebi:85729				triacylglycerol 50:3		C53H96O6	TG(50:3)	829.3257	triacylglycerol(50:3)	[*]C(=O)OCC(COC([*])=O)OC([*])=O	TAG(50:3)		chebi:17855		formula	C53H96O6
chebi:80458				3-Hydroxy-OPC4-CoA		C35H56N7O19P3S	1003.84100	InChI=1S/C35H56N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-22,24,28-30,34,43,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/b6-5-/t20-,21?,22+,24-,28-,29-,30?,34-/m1/s1	YUFHOTSRMDFGNS-VQTPOQBRSA-N	CC\\C=C/C[C@H]1[C@@H](CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O				kegg	C16337;	;formula	C35H56N7O19P3S
chebi:73109				(9Z,12Z)-3-hydroxyhexadecadienoylcarnitine		InChI=1S/C23H41NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)17-23(28)29-21(18-22(26)27)19-24(2,3)4/h7-8,10-11,20-21,25H,5-6,9,12-19H2,1-4H3/b8-7-,11-10-	3-{[(9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylazaniumyl)butanoate	C23H41NO5	411.57530	3-{[(9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylammonio)butanoate	CCC\\C=C/C\\C=C/CCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	9-cis,12-cis-3-hydroxyhexadecadienoylcarnitine	CPHHQDCIGLXPCO-NQLNTKRDSA-N		chebi:86036		pmid	23315938;	;formula	C23H41NO5
chebi:118422				2-[(2S,5S,6R)-5-[[(2-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(phenylmethyl)acetamide		InChI=1S/C22H26FN3O4/c23-17-8-4-5-9-18(17)25-22(29)26-19-11-10-16(30-20(19)14-27)12-21(28)24-13-15-6-2-1-3-7-15/h1-9,16,19-20,27H,10-14H2,(H,24,28)(H2,25,26,29)/t16-,19-,20-/m0/s1	415.459	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC=CC=C2)CO)NC(=O)NC3=CC=CC=C3F	SDPGYCOKVZGVFV-VDGAXYAQSA-N	C22H26FN3O4				lincs	LSM-29871;	;formula	C22H26FN3O4
chebi:105317				N-(3-chloro-4-methylphenyl)-2-(2-formylphenoxy)acetamide		InChI=1S/C16H14ClNO3/c1-11-6-7-13(8-14(11)17)18-16(20)10-21-15-5-3-2-4-12(15)9-19/h2-9H,10H2,1H3,(H,18,20)	CC1=C(C=C(C=C1)NC(=O)COC2=CC=CC=C2C=O)Cl	303.741	YJMUUDQNUQGPCK-UHFFFAOYSA-N	C16H14ClNO3		chebi:13248		lincs	LSM-16680;	;formula	C16H14ClNO3
chebi:74967				1-lauroyl-2-arachidonoyl-sn-glycero-3-phosphocholine		725.97530	[H][C@@](COC(=O)CCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	1-dodecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphocholine	InChI=1S/C40H72NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-15-13-11-9-7-2/h14,16,18-19,21-22,25,27,38H,6-13,15,17,20,23-24,26,28-37H2,1-5H3/b16-14-,19-18-,22-21-,27-25-/t38-/m1/s1	QCEOZLZDVRAOAE-PDJBGJHMSA-N	(2R)-3-(dodecanoyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(12:0/20:4(5Z,8Z,11Z,14Z))	1-dodecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycero-3-phosphocholine	1-dodecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphocholine	1-C12:0-2-C20:4(omega-6)-phosphatidylcholine	C40H72NO8P		chebi:57643	chebi:87659		formula	C40H72NO8P;	;lipid_maps_instance	LMGP01011332
chebi:117439				N-[(1S,3S,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C26H28F2N2O5	UWAUWNPQHFTMFN-AHNRGXKQSA-N	InChI=1S/C26H28F2N2O5/c27-16-3-5-21(28)15(8-16)12-29-24(32)11-18-10-20-19-9-17(30-25(33)7-14-1-2-14)4-6-22(19)35-26(20)23(13-31)34-18/h3-6,8-9,14,18,20,23,26,31H,1-2,7,10-13H2,(H,29,32)(H,30,33)/t18-,20-,23-,26+/m0/s1	486.509	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=C(C=CC(=C5)F)F				lincs	LSM-28888;	;formula	C26H28F2N2O5
chebi:65141				alpha-D-GlcNAc-(1->4)-D-GlcA		(GlcA)1 (GlcNAc)1	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C(O)=O	InChI=1S/C14H23NO12/c1-3(17)15-5-7(19)6(18)4(2-16)25-14(5)27-10-8(20)9(21)13(24)26-11(10)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/t4-,5-,6-,7-,8-,9-,10+,11+,13?,14-/m1/s1	alpha-D-GlcpNAc-(1->4)-D-GlcpA	C14H23NO12	4-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-D-glucopyranuronic acid	N-acetyl-alpha-D-glucosaminyl-(1->4)-D-glucuronic acid	397.33190	LJKKEBYAXYCTNF-QKJYSWECSA-N	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-D-glucopyranuronic acid		chebi:63436		kegg	G02632;	;reaxys	1409436;	;formula	C14H23NO12
chebi:65440				artochamin C		CC1(C)Oc2cc(O)c3c(oc(cc3=O)-c3ccc(O)c(O)c3)c2C=C1	2-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-4H,8H-pyrano[2,3-f]chromen-4-one	QNSVTPUDNHNRQZ-UHFFFAOYSA-N	5-hydroxy-8,8-dimethyl-2-(3,4-dihydroxyphenyl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one	InChI=1S/C20H16O6/c1-20(2)6-5-11-17(26-20)9-15(24)18-14(23)8-16(25-19(11)18)10-3-4-12(21)13(22)7-10/h3-9,21-22,24H,1-2H3	352.33740	C20H16O6		chebi:74632		reaxys	10031179;	;formula	C20H16O6;	;pmid	15165133
chebi:81647				5a,11a-Dehydrooxytetracycline		CN(C)[C@H]1[C@@H]2[C@@H](O)C3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)=C1O	ROBBXUWFDJWPEM-VIWJHOEESA-N	458.41810	InChI=1S/C22H22N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,13-14,17,25,27-28,32-33H,1-3H3,(H2,23,31)/t13-,14+,17+,21-,22+/m1/s1	C22H22N2O9				kegg	C18296;	;formula	C22H22N2O9
chebi:65074				N-hexacosanoyl-C20-4-hydroxysphinganine		Cer(t20:0/26:0)	InChI=1S/C46H93NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45(50)47-43(42-48)46(51)44(49)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h43-44,46,48-49,51H,3-42H2,1-2H3,(H,47,50)/t43-,44+,46-/m0/s1	N-hexacosanoyl-C20-4-hydroxysphinganine	N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]hexacosanamide	XXCJZFVZHPNILU-DTLWHLCPSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC	N-hexacosanoyl-C20-phytosphingosine	C46H93NO4	724.23490		chebi:71985		formula	C46H93NO4
chebi:104081				N-(diphenylmethyl)-2-(3-methylbutylamino)acetamide		C20H26N2O	OYIJAAHWFPOJPJ-UHFFFAOYSA-N	InChI=1S/C20H26N2O/c1-16(2)13-14-21-15-19(23)22-20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,20-21H,13-15H2,1-2H3,(H,22,23)	CC(C)CCNCC(=O)NC(C1=CC=CC=C1)C2=CC=CC=C2	310.434				lincs	LSM-15439;	;formula	C20H26N2O
chebi:51737				alpha,beta-unsaturated carboxylic ester		alpha,beta-unsaturated carboxylic esters		chebi:33308		
chebi:105515				N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine		InChI=1S/C21H22N6/c1-2-7-17-14-26(13-10-16(17)6-1)12-5-11-22-20-21-25-23-15-27(21)19-9-4-3-8-18(19)24-20/h1-4,6-9,15H,5,10-14H2,(H,22,24)	C21H22N6	C1CN(CC2=CC=CC=C21)CCCNC3=NC4=CC=CC=C4N5C3=NN=C5	358.440	DDNCFJVDHUFTSI-UHFFFAOYSA-N				lincs	LSM-16878;	;formula	C21H22N6
chebi:74955				O(4)-phosphonatotyrosine(2-)		[NH3+]C(Cc1ccc(OP([O-])([O-])=O)cc1)C([O-])=O	O(4)-phosphotyrosine(2-)	O-phosphotyrosine(2-)	2-ammonio-3-[4-(phosphonatooxy)phenyl]propanoate	phosphotyrosine(2-)	DCWXELXMIBXGTH-UHFFFAOYSA-L	C9H10NO6P	2-azaniumyl-3-[4-(phosphonatooxy)phenyl]propanoate	InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2	259.15260				formula	C9H10NO6P
chebi:58992				5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid		COc1c(C)ccc(CCCCC(O)=O)c1OC	C14H20O4	6-methyl catacid	252.30620	InChI=1S/C14H20O4/c1-10-8-9-11(6-4-5-7-12(15)16)14(18-3)13(10)17-2/h8-9H,4-7H2,1-3H3,(H,15,16)	LLBWHJKXNZPCGO-UHFFFAOYSA-N	5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid		chebi:25384		pmid	10651166;	;formula	C14H20O4;	;reaxys	8270029
chebi:121301				5-fluoro-3-[(4-methoxyphenyl)sulfonylamino]-1H-indole-2-carboxylic acid methyl ester		C17H15FN2O5S	378.377	CVSSWVXMXIIWJV-UHFFFAOYSA-N	COC1=CC=C(C=C1)S(=O)(=O)NC2=C(NC3=C2C=C(C=C3)F)C(=O)OC	InChI=1S/C17H15FN2O5S/c1-24-11-4-6-12(7-5-11)26(22,23)20-15-13-9-10(18)3-8-14(13)19-16(15)17(21)25-2/h3-9,19-20H,1-2H3		chebi:46867		lincs	LSM-32744;	;formula	C17H15FN2O5S
chebi:105709				2-[1-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropyl]propanedinitrile		NEEVBWZTPVZUSU-UHFFFAOYSA-N	294.373	CC1=CC=CC=C1C(CC(=O)C2=CC=CS2)C(C#N)C#N	C17H14N2OS	InChI=1S/C17H14N2OS/c1-12-5-2-3-6-14(12)15(13(10-18)11-19)9-16(20)17-7-4-8-21-17/h2-8,13,15H,9H2,1H3		chebi:76224		lincs	LSM-17071;	;formula	C17H14N2OS
chebi:45586				1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]thymine		C12H16N2O4	XRMLXZVSFIBRRJ-PEFMBERDSA-N	InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1	south-methanocarbathymidine	[H][C@@]12C[C@@]1(C[C@H](O)[C@H]2CO)n1cc(C)c(=O)[nH]c1=O	252.26640	1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hex-1-yl]-5-methylpyrimidine-2,4(1H,3H)-dione	(1S,3S,4R,5S)-3-hydroxy-4-hydroxymethyl-1-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)bicyclo[3.1.0]hexane		chebi:15734	chebi:35681		pdbechem	SCT;	;reaxys	6930384;	;formula	C12H16N2O4;	;pmid	15163659
chebi:126786				1-[(1S,2aS,8bS)-4-[cyclohexyl(oxo)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-(2-pyridinyl)ethanone		BPUUUXSWLRTDPM-AKFKNWHVSA-N	C25H29N3O3	419.517	InChI=1S/C25H29N3O3/c29-16-22-24-19-11-4-5-12-20(19)27(25(31)17-8-2-1-3-9-17)15-21(24)28(22)23(30)14-18-10-6-7-13-26-18/h4-7,10-13,17,21-22,24,29H,1-3,8-9,14-16H2/t21-,22-,24+/m1/s1	C1CCC(CC1)C(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)CC4=CC=CC=N4)CO)C5=CC=CC=C52				lincs	LSM-38349;	;formula	C25H29N3O3
chebi:2198				6-hydroxymelatonin		N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide	248.27770	OMYMRCXOJJZYKE-UHFFFAOYSA-N	Lopac-H-0627	InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)	COc1cc2c(CCNC(C)=O)c[nH]c2cc1O	C13H16N2O3		chebi:22160		kegg	C05643;	;hmdb	HMDB04081;	;formula	C13H16N2O3;	;cas	2208-41-5;	;pmid	7263843	3964785	16300638	15356035	2646423	22430231;	;reaxys	483231
chebi:108259				5-[[2-[4-[1-(1,3-dioxo-2-indenylidene)ethyl]-1-piperazinyl]ethylamino]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione		465.503	CC(=C1C(=O)C2=CC=CC=C2C1=O)N3CCN(CC3)CCNC=C4C(=O)N(C(=O)N(C4=O)C)C	HMLZZVRTHJMYLK-UHFFFAOYSA-N	InChI=1S/C24H27N5O5/c1-15(19-20(30)16-6-4-5-7-17(16)21(19)31)29-12-10-28(11-13-29)9-8-25-14-18-22(32)26(2)24(34)27(3)23(18)33/h4-7,14,25H,8-13H2,1-3H3	C24H27N5O5		chebi:3992	chebi:24789		lincs	LSM-19636;	;formula	C24H27N5O5
chebi:18015		chebi:7828	chebi:14710	chebi:25743		oxidized Latia luciferin		dihydro-beta-ionone	194.31320	InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3	4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one	Oxidized Latia luciferin	C13H22O	CC(=O)CCC1=C(C)CCCC1(C)C	7,8-dihydro-beta-ionone	QJJDNZGPQDGNDX-UHFFFAOYSA-N	oxidized Latia luciferin		chebi:51867	chebi:17269		cas	17283-81-7;	;kegg	C03527;	;metacyc	OXIDIZED-LATIA-LUCIFERIN;	;formula	C13H22O
chebi:123520				2-[(2R,5S,6S)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		455.504	C24H29N3O6	IDXOYAHYVHCYJQ-TUXJCPBXSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	InChI=1S/C24H29N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-7,10-11,15,18-19,22,28H,8-9,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18+,19-,22+/m0/s1				lincs	LSM-34962;	;formula	C24H29N3O6
chebi:119453				LSM-30902		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)C5=CC=CC=C5N2C)[C@H](C)CO	GTYKJOKWQTUGAM-FVBCXUTKSA-N	589.747	C33H39N3O5S	InChI=1S/C33H39N3O5S/c1-22-14-16-26(17-15-22)42(39,40)34(4)19-30-23(2)18-36(24(3)20-37)33(38)32-31(27-11-7-6-10-25(27)21-41-30)28-12-8-9-13-29(28)35(32)5/h6-17,23-24,30,37H,18-21H2,1-5H3/t23-,24+,30+/m0/s1		chebi:35358		lincs	LSM-30902;	;formula	C33H39N3O5S
chebi:27425		chebi:7164	chebi:21574		N-acetyl-alpha-D-glucosaminide		220.19990	N-acetyl-alpha-D-glucosaminides	N-Acetyl-alpha-D-glucosaminide	C8H14NO6R	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[*]		chebi:28401		kegg	C04019;	;formula	C8H14NO6R
chebi:15734		chebi:14887	chebi:57489	chebi:8406	chebi:26262	chebi:13676		primary alcohol		primary alcohols	[H]C([H])(O)[*]	31.03390	Primary alcohol	a primary alcohol	CH3OR	1-Alcohol		chebi:30879		kegg	C00226;	;formula	CH3OR
chebi:16874		chebi:26370	chebi:8619	chebi:14966		psychosine		1-beta-D-galactosphingosine	O-galactosylsphingosine	HHJTWTPUPVQKNA-PIIMIWFASA-N	(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl beta-D-galactopyranoside	1-beta-D-galactosylsphingosine	Galactosylsphingosine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	461.63250	1-O-beta-D-galactopyranosylsphingosine	O-Galactosylsphingosine	C24H47NO7	1-O-beta-D-galactosylsphingosine	InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1	(2S,3R,4E)-2-amino-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-ene	sphingosine galactoside	Psychosine				pmid	7542630	21259322	20209561;	;beilstein	52571;	;kegg	C01747;	;hmdb	HMDB00648;	;formula	C24H47NO7;	;lipid_maps_instance	LMSP07000001;	;cas	2238-90-6;	;metacyc	PSYCHOSINE;	;reaxys	52571
chebi:133677				hexadecanoylcholine		choline palmitate	O-palmitoylcholine	ODYPFMHOOQOHEF-UHFFFAOYSA-N	342.580	palmitoylcholine	choline hexadecanoate	C(CCCCCCCCCCCCC(OCC[N+](C)(C)C)=O)CC	O-hexadecanoylcholine	InChI=1S/C21H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-20-19-22(2,3)4/h5-20H2,1-4H3/q+1	C21H44NO2	2-(hexadecanoyloxy)-N,N,N-trimethylethan-1-aminium		chebi:35287		cas	13100-90-8;	;reaxys	1801641;	;formula	C21H44NO2
chebi:18272		chebi:1982	chebi:12635	chebi:20498		N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide		N-(N-formylglycyl)-5-O-phosphono-D-ribofuranosylamine	N-Formyl-GAR	5'-Phosphoribosyl-N-formylglycinamide	N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide	O[C@H]1[C@@H](O)C(NC(=O)CNC=O)O[C@@H]1COP(O)(O)=O	N-Formylglycinamide ribonucleotide	VDXLUNDMVKSKHO-ZRTZXPPTSA-N	InChI=1S/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8?/m1/s1	314.18654	C8H15N2O9P				kegg	C04376;	;formula	C8H15N2O9P
chebi:93588				1-tert-butyl-6-methyl-3-(1-naphthalenylmethyl)-4-pyrazolo[3,4-d]pyrimidinamine		CC1=NC2=C(C(=NN2C(C)(C)C)CC3=CC=CC4=CC=CC=C43)C(=N1)N	BNBCXCRNPDIKRO-UHFFFAOYSA-N	InChI=1S/C21H23N5/c1-13-23-19(22)18-17(25-26(20(18)24-13)21(2,3)4)12-15-10-7-9-14-8-5-6-11-16(14)15/h5-11H,12H2,1-4H3,(H2,22,23,24)	C21H23N5	345.442				lincs	LSM-4037;	;formula	C21H23N5
chebi:116924				6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile		202.134	CC1=CC(=C(C(=O)N1)C#N)C(F)(F)F	InChI=1S/C8H5F3N2O/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14)	C8H5F3N2O	IMPQPQKUDMOZHV-UHFFFAOYSA-N		chebi:18379		lincs	LSM-28374;	;formula	C8H5F3N2O
chebi:34666				decachlorobiphenyl		PCB 209	decachloro-1,1'-biphenyl	Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	InChI=1S/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16	Decachlorobiphenyl	2,2',3,3',4,4',5,5',6,6'-decachloro-1,1'-biphenyl	498.65540	C12Cl10	ONXPZLFXDMAPRO-UHFFFAOYSA-N	2,2',3,3',4,4',5,5',6,6'-decachlorobiphenyl	perchlorobiphenyl				beilstein	2065289;	;cas	2051-24-3;	;kegg	C14368;	;gmelin	1481615;	;formula	C12Cl10
chebi:83357				7(1)-hydroxychlorophyllide a(2-)		SLCXPQHXALJFPR-XXRBRTKDSA-K	C35H32MgN4O6	CCC1=C(CO)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2	628.95800	7(1)-hydroxychlorophyllide a	InChI=1S/C35H35N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-13,16,20,40H,1,8-10,14H2,2-6H3,(H3,36,37,38,39,41,42,43);/q-1;+2/p-3/t16-,20-;/m0./s1		chebi:35757		formula	C35H32MgN4O6
chebi:102676				2-(dimethylamino)-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		511.614	InChI=1S/C27H37N5O5/c1-18-14-32(26(34)20-9-11-28-12-10-20)19(2)17-37-23-13-21(29-25(33)16-30(3)4)7-8-22(23)27(35)31(5)15-24(18)36-6/h7-13,18-19,24H,14-17H2,1-6H3,(H,29,33)/t18-,19-,24-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CN(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=NC=C3	C27H37N5O5	OLPJMCHMQFLJIT-KHCICDEESA-N		chebi:24995		lincs	LSM-14023;	;formula	C27H37N5O5
chebi:4559				dihydroconiferyl alcohol		InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3	182.21640	guaiacyl propanol	C10H14O3	3-(4-guaiacyl)propanol	4-(3-hydroxypropyl)-2-methoxyphenol	COc1cc(CCCO)ccc1O	MWOMNLDJNQWJMK-UHFFFAOYSA-N	Dihydroconiferyl alcohol	3-(4-hydroxy-3-methoxyphenyl)-propan-1-ol		chebi:25235	chebi:15734		pmid	21664814	23944031;	;lincs	LSM-37090;	;kegg	C10448;	;formula	C10H14O3;	;cas	2305-13-7;	;reaxys	2048960;	;knapsack	C00002736;	;metacyc	CPD-94
chebi:47402		chebi:33750	chebi:47401		tri-mu-sulfido-mu3-sulfido-triiron(0)		FCXHZBQOKRZXKS-UHFFFAOYSA-N	S1[Fe]2S[Fe]3S[Fe]1[S]23	295.79900	[Fe3S4](0)	tri-mu-sulfido-mu3-sulfido-triiron(0)	Fe3S4	3Fe-4S cluster	InChI=1S/3Fe.4S	[3Fe-4S](0)		chebi:21137		formula	295.79900	Fe3S4
chebi:52985				2-hexacosenoic acid		1-Hexacosenoic acid	C26:1, n-24	26:1, n-24	hexacos-2-enoic acid	394.67400	Hexacosenoic acid	[H]C(CCCCCCCCCCCCCCCCCCCCCCC)=C([H])C(O)=O	HMFPLNNQWZGXAH-UHFFFAOYSA-N	Hexacosensaeure	InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h24-25H,2-23H2,1H3,(H,27,28)	C26H50O2		chebi:78865	chebi:79020		cas	26444-07-5;	;formula	C26H50O2
chebi:28196		chebi:4842	chebi:23949		erythromycin B		InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1	Erythromycin B	Berythromycin	berythromycin	berythromycine	IDRYSCOQVVUBIJ-PPGFLMPOSA-N	717.92742	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C	12-deoxyerythromycin	berythromycinum	C37H67NO12	beritromicina	(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12-dihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione		chebi:48923		pmid	10669574	20381987	21175699;	;cas	527-75-3;	;kegg	C06653	D03098;	;formula	C37H67NO12;	;lipid_maps_instance	LMPK04000012;	;beilstein	74652	5206722;	;patent	CN101104631;	;reaxys	74652;	;metacyc	CPD-13805
chebi:89115				PC(20:3(5Z,8Z,11Z)/18:1(9Z))		GPCho(20:3w9/18:1w9)	PUTMVZMHYSWRJX-PAQAJSBVSA-N	PC(20:3w9/18:1w9)	PC(38:4)	PC(20:3n9/18:1n9)	PC aa C38:4	(2-{[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(38:4)	GPCho(20:3n9/18:1n9)	InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h20-22,24-26,30,32,44H,6-19,23,27-29,31,33-43H2,1-5H3/b22-20-,24-21-,26-25-,32-30-/t44-/m1/s1	Lecithin	Phosphatidylcholine(20:3/18:1)	Phosphatidylcholine(20:3w9/18:1w9)	C46H84NO8P	GPCho(38:4)	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(20:3n9/18:1n9)	GPCho(20:3/18:1)	810.137	1-Meadoyl-2-oleoyl-sn-glycero-3-phosphocholine	PC(20:3/18:1)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08368;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO8P;	;pmid	24023812
chebi:75795				kaempferol 4'-O-beta-D-glucopyranoside		448.37690	C21H20O11	InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-3-1-8(2-4-10)20-18(28)16(26)14-11(24)5-9(23)6-12(14)31-20/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1	AUCGRWHWAGXNQS-HMGRVEAOSA-N	4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl beta-D-glucopyranoside	OC[C@H]1O[C@@H](Oc2ccc(cc2)-c2oc3cc(O)cc(O)c3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O		chebi:28802	chebi:22798		pmid	17269103;	;formula	C21H20O11;	;reaxys	14710145
chebi:83427				(Z)-dimethomorph		C21H22ClNO4	QNBTYORWCCMPQP-JXAWBTAJSA-N	Dimethomorph Z	387.85700	COc1ccc(cc1OC)C(=C/C(=O)N1CCOCC1)\\c1ccc(Cl)cc1	Z-Dimethomorph	InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14-	(2Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(morpholin-4-yl)prop-2-en-1-one		chebi:35618	chebi:51750		cas	113210-98-3;	;reaxys	11343579;	;formula	C21H22ClNO4;	;pmid	22902184	12033804	20623489	23496017
chebi:95953				(8R,9S)-9-[(dimethylamino)methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C)N=N2)[C@@H](C)CO	353.460	C17H31N5O3	InChI=1S/C17H31N5O3/c1-13-8-22(14(2)11-23)17(24)6-5-7-21-9-15(18-19-21)12-25-16(13)10-20(3)4/h9,13-14,16,23H,5-8,10-12H2,1-4H3/t13-,14+,16-/m1/s1	WAHUPRWPWKVPJH-IJEWVQPXSA-N		chebi:24995		lincs	LSM-7332;	;formula	C17H31N5O3
chebi:65077				neomycin C(6+)		PGBHMTALBVVCIT-VZXHOKRSSA-T	C23H52N6O13	(1R,2R,3S,4R,6S)-4,6-diammmonio-2-{[3-O-(2,6-diammmonio-2,6-dideoxy-alpha-D-glucopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diammmonio-2,6-dideoxy-alpha-D-glucopyranoside	InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1	neomycin C	[C@H]1([C@H]([C@@H]([C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](C[C@H]([C@@H]3O)[NH3+])[NH3+])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C[NH3+])O)O)[NH3+])O1)O)O)C[NH3+]	620.692				formula	C23H52N6O13
chebi:84703				beta-D-glucosyl-(1<->1')-N-eicosanoylsphinganine		758.165	N-[(2S,3R)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadecan-2-yl]icosanamide	[C@H]1([C@H](O[C@@H](OC[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)O	N-(eicosanoyl)-1-beta-glucosyl-sphinganine	InChI=1S/C44H87NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h37-39,41-44,46-47,49-51H,3-36H2,1-2H3,(H,45,48)/t37-,38+,39+,41+,42-,43+,44+/m0/s1	C20DH GlcCer	JMHGBISEAGEKAI-NTSAOYMNSA-N	C44H87NO8	GlcCer(d18:0/20:0)		chebi:82919		formula	C44H87NO8;	;lipid_maps_instance	LMSP0501AA20
chebi:88447				DG(16:0/20:1(11Z)/0:0)		Diacylglycerol	DAG(36:1)	Diglyceride	(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (11Z)-icos-11-enoate	DG(16:0/20:1)	Diacylglycerol(36:1)	DAG(16:0/20:1w9)	1-Palmitoyl-2-eicosenoyl-sn-glycerol	InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,37,40H,3-16,19-36H2,1-2H3/b18-17-/t37-/m0/s1	DG(16:0/20:1n9)	DG(36:1)	Diacylglycerol(16:0/20:1w9)	DAG(16:0/20:1n9)	DG(16:0/20:1w9)	WLZSVJONADRHKP-OKTLSVAYSA-N	DAG(16:0/20:1)	Diacylglycerol(16:0/20:1)	Diacylglycerol(16:0/20:1n9)	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])O	C39H74O5	623.003		chebi:18035		hmdb	HMDB07108;	;pmid	20671299;	;formula	C39H74O5;	;metacyc	DIACYLGLYCEROL
chebi:90633				perfluorododecanoic acid		OC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)=O	n-C11F23CO2H	C11F23COOH	perfluorolauric acid	CXGONMQFMIYUJR-UHFFFAOYSA-N	614.099	PFDoA	2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoic acid	C12HF23O2	InChI=1S/C12HF23O2/c13-2(14,1(36)37)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)35/h(H,36,37)	C11F23CO2H	n-C11F23COOH	tricosafluorododecanoic acid		chebi:35551		cas	307-55-1;	;reaxys	1811257;	;formula	C12HF23O2;	;pmid	20100736	17400581	23800682	23353032	18028973	18760846	21677784	26168851	24753098	19397962
chebi:64913				N-acetylsphinganine		C2-dihydroceramide	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O	InChI=1S/C20H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h19-20,22,24H,3-17H2,1-2H3,(H,21,23)/t19-,20+/m0/s1	343.54440	CRJGESKKUOMBCT-VQTJNVASSA-N	dihydro-C2-ceramide	N-acetyldihydrosphingosine	N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]acetamide	C20H41NO3		chebi:31488		lincs	LSM-37149;	;pmid	9092515	9485333	9175785	10642519	10428046	16990644	7592995	8034585	9305864	19387107	9144515	20693650	9058737	8662981;	;formula	C20H41NO3;	;reaxys	1728529
chebi:106649				1-(4-fluorophenyl)-3-[(5S,6R,9R)-8-[(4-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		580.623	PLOYMQLPWGFRKQ-NCXSOUSFSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=C(C=C4)F	InChI=1S/C31H34F2N4O5/c1-19-16-37(29(38)21-5-7-22(32)8-6-21)20(2)18-42-27-15-25(35-31(40)34-24-11-9-23(33)10-12-24)13-14-26(27)30(39)36(3)17-28(19)41-4/h5-15,19-20,28H,16-18H2,1-4H3,(H2,34,35,40)/t19-,20-,28-/m1/s1	C31H34F2N4O5		chebi:24995		lincs	LSM-18007;	;formula	C31H34F2N4O5
chebi:114856				4-(4-morpholinyl)-N-(pyridin-4-ylmethyl)aniline		C1COCCN1C2=CC=C(C=C2)NCC3=CC=NC=C3	YGHPMOCMMSDMAZ-UHFFFAOYSA-N	InChI=1S/C16H19N3O/c1-3-16(19-9-11-20-12-10-19)4-2-15(1)18-13-14-5-7-17-8-6-14/h1-8,18H,9-13H2	269.342	C16H19N3O				lincs	LSM-26318;	;formula	C16H19N3O
chebi:130970				[(1S)-2-(cyclopropylmethyl)-7-methoxy-9-methyl-1'-thiophen-2-ylsulfonyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)S(=O)(=O)C5=CC=CS5)CC6CC6)CO	CUXVMBOQZOKJID-JOCHJYFZSA-N	InChI=1S/C26H33N3O4S2/c1-27-21-14-19(33-2)7-8-20(21)24-25(27)22(16-30)28(15-18-5-6-18)17-26(24)9-11-29(12-10-26)35(31,32)23-4-3-13-34-23/h3-4,7-8,13-14,18,22,30H,5-6,9-12,15-17H2,1-2H3/t22-/m1/s1	515.691	C26H33N3O4S2				lincs	LSM-42518;	;formula	C26H33N3O4S2
chebi:117781				1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C30H44N4O6	556.695	InChI=1S/C30H44N4O6/c1-20-18-34(21(2)19-35)29(36)26-16-24(33-30(37)32-23-9-12-25(38-5)13-10-23)11-14-27(26)40-22(3)8-6-7-15-39-28(20)17-31-4/h9-14,16,20-22,28,31,35H,6-8,15,17-19H2,1-5H3,(H2,32,33,37)/t20-,21-,22+,28+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC	QZYXNEJVPTWBHC-SXKDZKFMSA-N		chebi:24995		lincs	LSM-29230;	;formula	C30H44N4O6
chebi:114098				N-[[(2S,3R)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO	C27H40N4O4	InChI=1S/C27H40N4O4/c1-19-15-31(20(2)18-32)27(34)23-13-22(12-8-11-21-9-6-7-10-21)14-28-26(23)35-24(19)16-30(5)25(33)17-29(3)4/h13-14,19-21,24,32H,6-7,9-11,15-18H2,1-5H3/t19-,20-,24-/m1/s1	484.632	IGZSDNHYZBOXGY-YOSAUDMPSA-N				lincs	LSM-25530;	;formula	C27H40N4O4
chebi:85160				3-hydroxylubimin		252.34930	(2R,5S,6S,8R,9R,10S)-8,9-dihydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde	YIGYYGXJIDAEOF-OJVARPOJSA-N	InChI=1S/C15H24O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h8,10-14,17-18H,1,4-7H2,2-3H3/t10-,11-,12-,13-,14-,15+/m1/s1	C[C@@H]1[C@@H](O)[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C	C15H24O3		chebi:17478		metacyc	CPD-4744;	;formula	C15H24O3;	;reaxys	2332996
chebi:85186				1-palmitoleoyl-2-stearoyl-sn-glycero-3-phospho-(1'-sn-glycerol)		phosphatidylglycerol(16:1/18:0)	Phosphatidylglycerol(16:1/18:0)	Phosphatidylglycerol(34:1)	749.00710	C40H77O10P	InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16,37-38,41-42H,3-13,15,17-36H2,1-2H3,(H,45,46)/b16-14-/t37-,38+/m0/s1	GPG(34:1)	GPG(16:1n7/18:0)	GPG(16:1w7/18:0)	PG(16:1/18:0)	1-(9Z-Hexadecenoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-glycerol)	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCC)COP(O)(=O)OC[C@@H](O)CO	GPG(16:1/18:0)	Phosphatidylglycerol(16:1w7/18:0)	(7Z,19R,25S)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda(5)-phosphahexacos-7-en-19-yl octadecanoate	PG(16:1n7/18:0)	1-Palmitoleoyl-2-stearoyl-sn-glycero-3-phosphoglycerol	PG(34:1)	PG(16:1(9Z)/18:0)	Phosphatidylglycerol(16:1n7/18:0)	UTZFGBMGFFOIGB-QCMQKWBUSA-N	1-(9Z-hexadecenoyl)-2-octadecanoyl-glycero-3-phospho-(1'-sn-glycerol)	PG(16:1w7/18:0)		chebi:64961		hmdb	HMDB10587;	;pmid	25642819;	;formula	C40H77O10P;	;lipid_maps_instance	LMGP04010211
chebi:65155				Ins-1-P-Cer(t18:0/26:0)(1-)		ZAWCXEGDYSBAHF-OKCLXCGZSA-M	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC	937.29430	C50H99NO12P	InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(53)51-41(40-62-64(60,61)63-50-48(58)46(56)45(55)47(57)49(50)59)44(54)42(52)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-42,44-50,52,54-59H,3-40H2,1-2H3,(H,51,53)(H,60,61)/p-1/t41-,42-,44-,45-,46-,47+,48+,49+,50-/m0/s1	(2S,3S,4S)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate		chebi:64993		formula	C50H99NO12P
chebi:116088				2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]thio]-N-(9,10-dioxo-2-anthracenyl)acetamide		AYDYLYXVAHBVDG-UHFFFAOYSA-N	478.590	C24H22N4O3S2	InChI=1S/C24H22N4O3S2/c29-20(13-32-24-28-27-23(33-24)26-14-6-2-1-3-7-14)25-15-10-11-18-19(12-15)22(31)17-9-5-4-8-16(17)21(18)30/h4-5,8-12,14H,1-3,6-7,13H2,(H,25,29)(H,26,27)	C1CCC(CC1)NC2=NN=C(S2)SCC(=O)NC3=CC4=C(C=C3)C(=O)C5=CC=CC=C5C4=O		chebi:22580		lincs	LSM-27544;	;formula	C24H22N4O3S2
chebi:23521				cytidine 5'-phosphate		cytidine 5'-phosphates		chebi:23523		formula	
chebi:33762				tetronate		aldotetronates	tetronate	tetronates		chebi:22299		
chebi:69758				2-O-benzoyl-2-deacetylmayteine		InChI=1S/C48H51NO18/c1-24-25(2)41(54)65-38-36(64-42(55)30-16-11-9-12-17-30)40(66-43(56)31-18-13-10-14-19-31)47(23-59-26(3)50)39(63-29(6)53)35(61-27(4)51)33-37(62-28(5)52)48(47,46(38,8)58)67-45(33,7)22-60-44(57)32-20-15-21-49-34(24)32/h9-21,24-25,33,35-40,58H,22-23H2,1-8H3/t24-,25-,33+,35+,36-,37+,38-,39+,40-,45-,46-,47-,48-/m0/s1	929.91440	[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]1OC(=O)c1ccccc1)[C@@]2(C)O	C48H51NO18	BAQHNCDGDYXTFN-QYQLARNYSA-N		chebi:37668		pmid	21634414;	;formula	C48H51NO18
chebi:122237				N-[(2R,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-4-chlorobenzenesulfonamide		InChI=1S/C14H21ClN2O4S/c15-10-1-4-12(5-2-10)22(19,20)17-13-6-3-11(7-8-16)21-14(13)9-18/h1-2,4-5,11,13-14,17-18H,3,6-9,16H2/t11-,13+,14+/m1/s1	C1C[C@@H]([C@@H](O[C@H]1CCN)CO)NS(=O)(=O)C2=CC=C(C=C2)Cl	C14H21ClN2O4S	348.847	KZMUEAIOUSMXHL-XBFCOCLRSA-N				lincs	LSM-33680;	;formula	C14H21ClN2O4S
chebi:49477		chebi:49476	chebi:29859		arsanilic acid		InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)	(4-aminophenyl)arsonic acid	217.05426	4-aminobenzenearsonic acid	4-AMINOPHENYLARSONIC ACID	4-arsanilic acid	p-arsanilic acid	Arsanilsaeure	Nc1ccc(cc1)[As](O)(O)=O	arsanilic acid	C6H8AsNO3	XKNKHVGWJDPIRJ-UHFFFAOYSA-N	(p-aminophenyl)arsonic acid	4-Aminophenylarsonsaeure	atoxylic acid				beilstein	1102334;	;pdbechem	ASR;	;gmelin	406354;	;formula	217.05426	C6H8AsNO3;	;cas	98-50-0;	;drugbank	DB03006
chebi:39179				nitroguanidine		picrite	nitroguanidine	CH4N4O2				cas	556-88-7;	;wikipedia	Nitroguanidine;	;formula	CH4N4O2
chebi:94648				LSM-5621		C15H18N4O5	334.328	NWIBSHFKIJFRCO-CDOIZDJWSA-N	InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15+/m1/s1	CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@]3([C@@H]2COC(=O)N)OC)N4)N		chebi:25357		lincs	LSM-5621;	;formula	C15H18N4O5
chebi:104022				2-amino-1-phenylethanone		135.163	C8H9NO	InChI=1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6,9H2	HEQOJEGTZCTHCF-UHFFFAOYSA-N	C1=CC=C(C=C1)C(=O)CN		chebi:76224		lincs	LSM-15378;	;formula	C8H9NO
chebi:93809				10-[[3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-2-oxanyl)oxy]-2-oxanyl]oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [3,4-dihydroxy-6-(hydroxymethyl)-5-[[3-hydroxy-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4-[(3,4,5-trihydroxy-2-oxanyl)oxy]-2-oxanyl]oxy]-2-oxanyl] ester		CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)OC%10C(C(C(CO%10)O)O)O)O)O)O)C)C)C)O)O)OC%11C(C(C(CO%11)O)O)O	InChI=1S/C63H102O29/c1-25-48(89-51-42(74)36(68)28(66)22-81-51)40(72)45(77)54(84-25)88-35-12-13-60(6)33(59(35,4)5)11-14-62(8)34(60)10-9-26-27-19-58(2,3)15-17-63(27,18-16-61(26,62)7)57(80)92-56-46(78)41(73)49(31(21-65)86-56)90-53-47(79)50(91-52-43(75)37(69)29(67)23-82-52)32(24-83-53)87-55-44(76)39(71)38(70)30(20-64)85-55/h9,25,27-56,64-79H,10-24H2,1-8H3	YZWLELIIIVVKPT-UHFFFAOYSA-N	1323.469	C63H102O29				lincs	LSM-4336;	;formula	C63H102O29
chebi:21993				O(4)-glycosyl-L-hydroxyproline				chebi:35272		formula	
chebi:79224		chebi:79339		(3R,8R)-3,8-dihydroxynonanoic acid		InChI=1S/C9H18O4/c1-7(10)4-2-3-5-8(11)6-9(12)13/h7-8,10-11H,2-6H2,1H3,(H,12,13)/t7-,8-/m1/s1	HVFMLKQASOUROH-HTQZYQBOSA-N	C[C@@H](O)CCCC[C@@H](O)CC(O)=O	(R,R)-3,8-dihydroxynonanoic acid	190.23680	C9H18O4	(3R,8R)-3,8-dihydroxynonanoic acid		chebi:61355	chebi:78954	chebi:59554	chebi:35972		formula	C9H18O4
chebi:35003				Tet-glycine		UKBRUIZWQZHXFL-UHFFFAOYSA-N	C3H5N5O2	143.104	5-Tetrazolyl-glycine	Tet-glycine	InChI=1S/C3H5N5O2/c4-1(3(9)10)2-5-7-8-6-2/h1H,4H2,(H,9,10)(H,5,6,7,8)	NC(C(O)=O)c1nnn[nH]1		chebi:83925		cas	138199-51-6;	;kegg	C13738;	;formula	C3H5N5O2
chebi:61176				eletriptan hydrobromide		(R)-3-((1-methyl-2-pyrrolidinyl)methyl)-5-(2-(phenylsulfonyl)ethyl)-1H-indole monohydrobromide	UTINOWOSWSPFLJ-FSRHSHDFSA-N	C22H27BrN2O2S	InChI=1S/C22H26N2O2S.BrH/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;1H/t19-;/m1./s1	eletriptan monohydrobromide	RELPAX	5-[2-(phenylsulfonyl)ethyl]-3-[(2R)-pyrrolidin-2-ylmethyl]-1H-indole hydrobromide	Br.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12	463.43100				cas	177834-92-3;	;drugbank	DB00216;	;kegg	D01973;	;reaxys	8459649;	;formula	C22H27BrN2O2S
chebi:27965		chebi:3853	chebi:23369		conessine		Conessine	356.58780	GPLGAQQQNWMVMM-MYAJQUOBSA-N	C24H40N2	C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C	InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1	Conessinum	Roquessine	N,N-dimethylcon-5-enin-3beta-amine	Neriine				wikipedia	Conessine;	;beilstein	4702160;	;kegg	C06545;	;formula	C24H40N2;	;cas	546-06-5;	;pmid	23758861	20161899	21834632	15413865	18683917;	;knapsack	C00002243;	;reaxys	4702160
chebi:113513				4-fluoro-N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@@H](C)CO	InChI=1S/C22H32FN5O5S/c1-16-11-28(17(2)14-29)22(30)5-4-10-27-12-19(24-25-27)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,12,16-17,21,29H,4-5,10-11,13-15H2,1-3H3/t16-,17-,21+/m0/s1	RIYOEJIKZKGUHQ-XGHQBKJUSA-N	C22H32FN5O5S	497.585		chebi:24995		lincs	LSM-24920;	;formula	C22H32FN5O5S
chebi:15555		chebi:10916	chebi:26321	chebi:246	chebi:45044		prostaglandin D2		InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1	BHMBVRSPMRCCGG-OUTUXVNYSA-N	(5Z,13E,15S)-9alpha,15-dihydroxy-11-oxoprosta-5,13-dien-1-oic acid	C20H32O5	352.46510	PGD2	11-Dehydroprostaglandin F2-alpha	(5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate	Prostaglandin D2	CCCCC[C@H](O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC(O)=O)[C@@H](O)CC1=O	(5Z,13E,15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate		chebi:26337		wikipedia	Prostaglandin_D2;	;pdbechem	PG2;	;kegg	C00696;	;hmdb	HMDB01403;	;formula	C20H32O5;	;lipid_maps_instance	LMFA03010004;	;cas	41598-07-6;	;drugbank	DB02056;	;reaxys	2170623;	;pmid	24447364	15843042	24298012	24456221
chebi:108213				2-(2,4-dimethoxyanilino)-N-[3-(4-methyl-1-piperazinyl)propyl]-4-quinolinecarboxamide		IWLISUQPPURDQF-UHFFFAOYSA-N	CN1CCN(CC1)CCCNC(=O)C2=CC(=NC3=CC=CC=C32)NC4=C(C=C(C=C4)OC)OC	463.573	C26H33N5O3	InChI=1S/C26H33N5O3/c1-30-13-15-31(16-14-30)12-6-11-27-26(32)21-18-25(28-22-8-5-4-7-20(21)22)29-23-10-9-19(33-2)17-24(23)34-3/h4-5,7-10,17-18H,6,11-16H2,1-3H3,(H,27,32)(H,28,29)				lincs	LSM-19590;	;formula	C26H33N5O3
chebi:127772				1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		329.394	CC(=O)N1CC2(C1)CN[C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO	InChI=1S/C18H23N3O3/c1-11(23)21-9-18(10-21)8-19-14(7-22)17-16(18)13-5-4-12(24-3)6-15(13)20(17)2/h4-6,14,19,22H,7-10H2,1-3H3/t14-/m1/s1	C18H23N3O3	XQEZAXSDPOOUCN-CQSZACIVSA-N				lincs	LSM-39329;	;formula	C18H23N3O3
chebi:38997				prehnitene		134.21816	Prehnitol	UOHMMEJUHBCKEE-UHFFFAOYSA-N	InChI=1S/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3	Cc1ccc(C)c(C)c1C	C10H14	prehnitene	1,2,3,4-tetramethylbenzene		chebi:38977		beilstein	1904390;	;hmdb	HMDB59823;	;formula	C10H14;	;gmelin	101866;	;cas	488-23-3;	;pmid	755669;	;reaxys	1904390
chebi:75942				5'-GTAACCGAAATCGGTTGA-3'		Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O	d(GTAACCGAAATCGGTTGA)	5547.62260	5'-GpTpApApCpCpGpApApApTpCpGpGpTpTpGpA-3'	BNHHEPYCYUJYRH-BWPFUMSESA-N	5'-d[GTAACCGAAATCGGTTGA]-3'	d(G-T-A-A-C-C-G-A-A-A-T-C-G-G-T-T-G-A)	InChI=1S/C177H221N72O104P17/c1-68-29-235(174(264)228-157(68)252)115-16-77(95(324-115)38-303-355(270,271)337-73-12-124(319-90(73)33-250)245-63-210-135-152(245)218-166(187)223-161(135)256)343-361(282,283)310-42-99-83(22-121(328-99)242-60-207-132-143(184)195-54-201-149(132)242)348-366(292,293)311-43-100-81(20-119(329-100)240-58-205-130-141(182)193-52-199-147(130)240)346-363(286,287)306-37-94-74(13-112(323-94)232-8-5-108(178)215-171(232)261)338-356(272,273)304-35-92-75(14-113(321-92)233-9-6-109(179)216-172(233)262)339-357(274,275)315-48-105-88(27-127(334-105)248-66-213-138-155(248)221-169(190)226-164(138)259)352-369(298,299)314-46-103-85(24-123(332-103)244-62-209-134-145(186)197-56-203-151(134)244)350-368(296,297)313-45-102-84(23-122(331-102)243-61-208-133-144(185)196-55-202-150(133)243)349-367(294,295)312-44-101-82(21-120(330-101)241-59-206-131-142(183)194-53-200-148(131)241)347-364(288,289)308-40-97-78(17-116(326-97)236-30-69(2)158(253)229-175(236)265)341-359(278,279)305-36-93-76(15-114(322-93)234-10-7-110(180)217-173(234)263)340-358(276,277)316-49-106-89(28-128(335-106)249-67-214-139-156(249)222-170(191)227-165(139)260)353-370(300,301)318-50-107-87(26-126(336-107)247-65-212-137-154(247)220-168(189)225-163(137)258)351-365(290,291)309-41-98-79(18-117(327-98)237-31-70(3)159(254)230-176(237)266)342-360(280,281)307-39-96-80(19-118(325-96)238-32-71(4)160(255)231-177(238)267)344-362(284,285)317-47-104-86(25-125(333-104)246-64-211-136-153(246)219-167(188)224-162(136)257)345-354(268,269)302-34-91-72(251)11-111(320-91)239-57-204-129-140(181)192-51-198-146(129)239/h5-10,29-32,51-67,72-107,111-128,250-251H,11-28,33-50H2,1-4H3,(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H,300,301)(H2,178,215,261)(H2,179,216,262)(H2,180,217,263)(H2,181,192,198)(H2,182,193,199)(H2,183,194,200)(H2,184,195,201)(H2,185,196,202)(H2,186,197,203)(H,228,252,264)(H,229,253,265)(H,230,254,266)(H,231,255,267)(H3,187,218,223,256)(H3,188,219,224,257)(H3,189,220,225,258)(H3,190,221,226,259)(H3,191,222,227,260)/t72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+/m0/s1	C177H221N72O104P17				pmid	17512945;	;formula	C177H221N72O104P17
chebi:32062				propicillin potassium		[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)Oc1ccccc1)C([O-])=O	potassium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxybutanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	Brocillin	416.53300	C18H21N2O5S.K	Propicillin potassium	ULBKMFLWMIGVOJ-CFXUUZMDSA-M	potassium 6beta-(2-phenoxybutanamido)-2,2-dimethylpenam-3alpha-carboxylate	InChI=1S/C18H22N2O5S.K/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20;/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24);/q;+1/p-1/t11?,12-,13+,16-;/m1./s1	C18H21KN2O5S				beilstein	5403812;	;cas	1245-44-9;	;kegg	C13110	D01649;	;formula	C18H21N2O5S.K	C18H21KN2O5S
chebi:123149				5-bromo-N-[3-(3,5-dimethyl-1-pyridin-1-iumyl)-2-quinoxalinyl]-2-thiophenesulfonamide		InChI=1S/C19H16BrN4O2S2/c1-12-9-13(2)11-24(10-12)19-18(21-14-5-3-4-6-15(14)22-19)23-28(25,26)17-8-7-16(20)27-17/h3-11H,1-2H3,(H,21,23)/q+1	CC1=CC(=C[N+](=C1)C2=NC3=CC=CC=C3N=C2NS(=O)(=O)C4=CC=C(S4)Br)C	476.392	LDIIKRJIDKASJP-UHFFFAOYSA-N	C19H16BrN4O2S2				lincs	LSM-34591;	;formula	C19H16BrN4O2S2
chebi:90960				tiotropium		O([C@H]1C[C@]2([C@@H]3O[C@@H]3[C@](C1)([H])[N+]2(C)C)[H])C(C(C4=CC=CS4)(C=5SC=CC5)O)=O	392.515	7-((hydroxybis(2-thienyl)acetyl)oxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane	(1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane	InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+	C19H22NO4S2	BA 679 BR	BA-679 BR	LERNTVKEWCAPOY-DZZGSBJMSA-N		chebi:35267		cas	186691-13-4;	;pmid	19281093	20508873	16357953	20856827	26604737;	;formula	C19H22NO4S2;	;reaxys	9806715
chebi:88946				TG(16:0/14:0/18:1(9Z))[iso6]		C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\CCCCCCCC)=O	Tracylglycerol(16:0/14:0/18:1n9)	TG(16:0/14:0/18:1)	TG(16:0/14:0/18:1w9)	TG(16:0/14:0/18:1n9)	C51H96O6	Tracylglycerol(16:0/14:0/18:1w9)	Triacylglycerol	TAG(16:0/14:0/18:1n9)	InChI=1S/C51H96O6/c1-4-7-10-13-16-19-22-24-25-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-28-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h24-25,48H,4-23,26-47H2,1-3H3/b25-24-/t48-/m1/s1	805.306	Tracylglycerol(48:1)	OXKCYPBFNOPGNR-FOBNYNKYSA-N	TAG(16:0/14:0/18:1)	1-Palmitoyl-2-myristoyl-3-oleoyl-glycerol	(2R)-3-(hexadecanoyloxy)-2-(tetradecanoyloxy)propyl (9Z)-octadec-9-enoate	TAG(16:0/14:0/18:1w9)	TAG(48:1)	Tracylglycerol(16:0/14:0/18:1)	TG(48:1)	Triglyceride		chebi:17855		hmdb	HMDB10414;	;pmid	20671299;	;formula	C51H96O6
chebi:77224				(7Z,10Z,13Z,16Z,19Z)-docosapentaenoate		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC([O-])=O	all-cis-docosa-7,10,13,16,19-pentaenoate	(7Z,10Z,13Z,16Z,19Z)-docosapentaenoate	(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate	YUFFSWGQGVEMMI-JLNKQSITSA-M	329.49680	C22:5(omega-3)(1-)	C22H33O2	InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-		chebi:78053		formula	C22H33O2
chebi:114028				N-[[(2R,3S)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		C25H28FN3O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)F)O[C@H]1CN(C)C(=O)C)[C@@H](C)CO	453.507	InChI=1S/C25H28FN3O4/c1-16-13-29(17(2)15-30)25(32)22-11-20(6-5-19-7-9-21(26)10-8-19)12-27-24(22)33-23(16)14-28(4)18(3)31/h7-12,16-17,23,30H,13-15H2,1-4H3/t16-,17-,23-/m0/s1	XVANEVHAXZLZTM-QQMNAOGKSA-N				lincs	LSM-25460;	;formula	C25H28FN3O4
chebi:110498				2-[(1S,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		C24H30N4O5	454.520	InChI=1S/C24H30N4O5/c1-28(2)13-23(31)27-16-5-6-20-18(8-16)19-9-17(32-21(14-29)24(19)33-20)10-22(30)26-12-15-4-3-7-25-11-15/h3-8,11,17,19,21,24,29H,9-10,12-14H2,1-2H3,(H,26,30)(H,27,31)/t17-,19-,21-,24+/m0/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CN=CC=C4	DYFXALJZQJAGQY-JBIZMDSKSA-N		chebi:22475		lincs	LSM-21945;	;formula	C24H30N4O5
chebi:98039				LSM-9418		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)CCN(C)C)[C@@H](C)CO	IEBNCDQMHLDDBS-ISJBWFOZSA-N	InChI=1S/C28H39N3O4/c1-20-16-31(21(2)18-32)28(34)25-13-9-8-12-24(25)23-11-7-6-10-22(23)19-35-26(20)17-30(5)27(33)14-15-29(3)4/h6-13,20-21,26,32H,14-19H2,1-5H3/t20-,21-,26+/m0/s1	C28H39N3O4	481.628				lincs	LSM-9418;	;formula	C28H39N3O4
chebi:113516				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzamide		443.540	C23H33N5O4	InChI=1S/C23H33N5O4/c1-17-13-27(18(2)15-29)22(30)10-7-11-28-20(12-24-25-28)16-32-21(17)14-26(3)23(31)19-8-5-4-6-9-19/h4-6,8-9,12,17-18,21,29H,7,10-11,13-16H2,1-3H3/t17-,18+,21-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=CC=C3)[C@@H](C)CO	XQMLHVPKHCFFAW-LVCYWYKZSA-N		chebi:24995		lincs	LSM-24923;	;formula	C23H33N5O4
chebi:106363				sphingomyelin d18:1/16:1		C39H77N2O6P	701.0122	[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*	sphingomyelin C16:1		chebi:64587	chebi:17636		formula	C39H77N2O6P
chebi:132711				phosphatidylserine 20:0(1-)		phosphatidylserine 20:0	PS(20:0)	C26H49NO10P	P([O-])(=O)(OC[C@@H](C(=O)[O-])[NH3+])OC[C@@H](COC(=O)*)OC(=O)*	PS 20:0	Phosphatidylserine(20:0)	312.148		chebi:57262		formula	C26H49NO10P
chebi:75553				3-stearoyl-sn-glycerol		CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO	C21H42O4	VBICKXHEKHSIBG-HXUWFJFHSA-N	InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m1/s1	(2R)-2,3-dihydroxypropyl octadecanoate	358.55580		chebi:64760	chebi:75555		formula	C21H42O4
chebi:100972				2-[(3S,6aS,8R,10aS)-1-[cyclopentyl(oxo)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide		C19H32N2O5	CN(C)C(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2C(=O)C3CCCC3)O	XUIBJKJBLJUMMA-VVLHAWIVSA-N	InChI=1S/C19H32N2O5/c1-20(2)18(23)9-15-7-8-16-17(26-15)12-25-11-14(22)10-21(16)19(24)13-5-3-4-6-13/h13-17,22H,3-12H2,1-2H3/t14-,15+,16-,17+/m0/s1	368.469				lincs	LSM-12345;	;formula	C19H32N2O5
chebi:117029				N-(3-chlorophenyl)carbamic acid 2-pyridinylmethyl ester		C13H11ClN2O2	C1=CC=NC(=C1)COC(=O)NC2=CC(=CC=C2)Cl	ZIGYPLJRVSVUIL-UHFFFAOYSA-N	262.692	InChI=1S/C13H11ClN2O2/c14-10-4-3-6-11(8-10)16-13(17)18-9-12-5-1-2-7-15-12/h1-8H,9H2,(H,16,17)		chebi:23003		lincs	LSM-28477;	;formula	C13H11ClN2O2
chebi:132042				N-dodecanoyltaurine(1-)		C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCC	KCFRUUYAXCDZNZ-UHFFFAOYSA-M	N-dodecanoyl-taurine	N-lauroyltaurine(1-)	306.443	2-(dodecanoylamino)ethane-1-sulfonate	InChI=1S/C14H29NO4S/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19/h2-13H2,1H3,(H,15,16)(H,17,18,19)/p-1	C14H28NO4S		chebi:132040		formula	C14H28NO4S
chebi:94211				LSM-4833		CC1CC(N2C3=C1C=CC=C3C4(C2=O)NC5=CC=CC=C5S4)(C)C	C20H20N2OS	336.452	BFQJGJYTDOYXDQ-UHFFFAOYSA-N	InChI=1S/C20H20N2OS/c1-12-11-19(2,3)22-17-13(12)7-6-8-14(17)20(18(22)23)21-15-9-4-5-10-16(15)24-20/h4-10,12,21H,11H2,1-3H3				lincs	LSM-4833;	;formula	C20H20N2OS
chebi:111039				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		GZRWXBHQPNTACC-TUEWKVEFSA-N	C30H43N3O5	525.681	InChI=1S/C30H43N3O5/c1-21-19-33(22(2)20-34)30(36)26-17-25(32-29(35)16-24-11-6-5-7-12-24)13-14-27(26)38-23(3)10-8-9-15-37-28(21)18-31-4/h5-7,11-14,17,21-23,28,31,34H,8-10,15-16,18-20H2,1-4H3,(H,32,35)/t21-,22+,23+,28+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-22482;	;formula	C30H43N3O5
chebi:17849		chebi:5394	chebi:14312	chebi:24259		glucarolactone		C6H10O6	glucarolactone		chebi:37426		formula	C6H10O6
chebi:78855				penicilloyl polylysine		penicilloyl poly-L-lysine	Poly[imino[1-[4-[[2-(4-carboxy-5,5-dimethyl-2-thiazolidinyl)-1-oxo-2-[(phenylacetyl)amino]ethyl]amino]butyl]-2-oxo-1,2-ethanediyl]]	PPL	0.0	(C22H30N4O5S)nH2O		chebi:15841		pmid	24631718;	;formula	(C22H30N4O5S)nH2O
chebi:52863				JOJO-1(4+)		2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(4-methyl[1,3]oxazolo[4,5-b]pyridin-4-ium)	OODIVTSMHJGECZ-UHFFFAOYSA-N	InChI=1S/C47H56N8O2/c1-50-24-11-20-42-46(50)48-44(56-42)34-36-22-28-52(40-18-9-7-16-38(36)40)26-13-30-54(3,4)32-15-33-55(5,6)31-14-27-53-29-23-37(39-17-8-10-19-41(39)53)35-45-49-47-43(57-45)21-12-25-51(47)2/h7-12,16-25,28-29,34-35H,13-15,26-27,30-33H2,1-6H3/q+4	C47H56N8O2	JOJO-1 tetracation	[H]C(c1nc2[n+](C)cccc2o1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cccc4o3)c3ccccc23)c2ccccc12	764.99990		chebi:35267		formula	C47H56N8O2
chebi:86279				D-arabinofuranose 5-phosphate		5-O-phosphono-D-arabinofuranose	D-arabinofuranose 5-(dihydrogen phosphate)	KTVPXOYAKDPRHY-ZRMNMSDTSA-N	InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5?/m1/s1	D-arabinofuranose 5-monophosphate	230.10980	C5H11O8P	OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O				reaxys	2333180;	;formula	C5H11O8P
chebi:48611				pyrrolecarboxamide		pyrrolecarboxamides		chebi:29347		formula	
chebi:111931				4-chloro-N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		PRLREIFIMPFNBP-QZMQVMSPSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C	C24H32ClN3O5S	510.048	InChI=1S/C24H32ClN3O5S/c1-16-13-27(3)17(2)15-33-22-11-8-19(12-21(22)24(29)28(4)14-23(16)32-5)26-34(30,31)20-9-6-18(25)7-10-20/h6-12,16-17,23,26H,13-15H2,1-5H3/t16-,17-,23+/m1/s1		chebi:24995		lincs	LSM-23344;	;formula	C24H32ClN3O5S
chebi:82750				cholesteryl stearate		(3beta)-cholest-5-en-3-yl octadecanoate	cholest-5-en-3beta-yl octadecanoate	cholest-5-en-3beta-yl stearate	cholesteryl octadecanoate	653.11550	Cholest-5-en-3-beta-yl stearate	CE(18:0)	Cholestryl stearate	Cholesterol stearate	18:0 Cholesteryl ester	CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C	Cholesteryl octadecanoate	InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1	3beta-octadecanoyloxycholest-5-ene	XHRPOTDGOASDJS-XNTGVSEISA-N	C45H80O2		chebi:17002		formula	C45H80O2;	;lipid_maps_instance	LMST01020007;	;cas	35602-69-8;	;patent	NZ585870;	;pmid	9020103	24853476	8077850	24151965	5762191	22687440	20957219;	;reaxys	2068492
chebi:103928				N-[4-(4-chlorophenyl)-2-thiazolyl]-N-[3-(diethylamino)propyl]-2-furancarboxamide		C21H24ClN3O2S	InChI=1S/C21H24ClN3O2S/c1-3-24(4-2)12-6-13-25(20(26)19-7-5-14-27-19)21-23-18(15-28-21)16-8-10-17(22)11-9-16/h5,7-11,14-15H,3-4,6,12-13H2,1-2H3	CCN(CC)CCCN(C1=NC(=CS1)C2=CC=C(C=C2)Cl)C(=O)C3=CC=CO3	417.954	CTZRVLWWCNVIHZ-UHFFFAOYSA-N				lincs	LSM-15281;	;formula	C21H24ClN3O2S
chebi:123582				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-4-oxanecarboxamide		444.525	InChI=1S/C23H32N4O5/c1-30-21-5-3-2-4-18(21)20-14-27(26-25-20)11-8-17-6-7-19(22(15-28)32-17)24-23(29)16-9-12-31-13-10-16/h2-5,14,16-17,19,22,28H,6-13,15H2,1H3,(H,24,29)/t17-,19-,22+/m0/s1	COC1=CC=CC=C1C2=CN(N=N2)CC[C@@H]3CC[C@@H]([C@H](O3)CO)NC(=O)C4CCOCC4	BDZIUCAOVCBDSU-LQBOVUBWSA-N	C23H32N4O5				lincs	LSM-35024;	;formula	C23H32N4O5
chebi:113312				1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3OC)[C@H](C)CO	LJFLDXJAOYTNMN-NJNPRVFISA-N	488.581	C24H36N6O5	InChI=1S/C24H36N6O5/c1-17-13-29(18(2)15-31)23(32)10-7-11-30-19(12-25-27-30)16-35-22(17)14-28(3)24(33)26-20-8-5-6-9-21(20)34-4/h5-6,8-9,12,17-18,22,31H,7,10-11,13-16H2,1-4H3,(H,26,33)/t17-,18+,22+/m0/s1		chebi:24995		lincs	LSM-24723;	;formula	C24H36N6O5
chebi:72725				3-amino-3-deoxy-D-glucopyranose		BQCCAEOLPYCBAE-CBPJZXOFSA-N	InChI=1S/C6H13NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1	kanosamine	D-kanosamine	C6H13NO5	N[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@H]1O	179.17110	3-amino-3-deoxy-D-glucopyranose				kegg	C12212;	;knapsack	C00018737;	;formula	C6H13NO5;	;pmid	12207505	8702302	4959563	12207504	12054050
chebi:107562				2-amino-7-methyl-4-(5-nitro-2-furanyl)-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile		C14H9N3O6	FPLQLGSWZHRSPC-UHFFFAOYSA-N	315.238	InChI=1S/C14H9N3O6/c1-6-4-9-12(14(18)21-6)11(7(5-15)13(16)23-9)8-2-3-10(22-8)17(19)20/h2-4,11H,16H2,1H3	CC1=CC2=C(C(C(=C(O2)N)C#N)C3=CC=C(O3)[N+](=O)[O-])C(=O)O1				lincs	LSM-18918;	;formula	C14H9N3O6
chebi:40082				5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-2,4,6(2H,3H)-trione		InChI=1S/C24H22N6O4/c31-20-24(21(32)28-23(33)27-20,30-15-13-29(14-16-30)22-25-11-4-12-26-22)17-7-9-19(10-8-17)34-18-5-2-1-3-6-18/h1-12H,13-16H2,(H2,27,28,31,32,33)	5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE	FMKQJGOROFNCGM-UHFFFAOYSA-N	5-(4-phenoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione	458.46952	C24H22N6O4	[H]N1C(=O)N([H])C(=O)C(N2C([H])([H])C([H])([H])N(c3nc([H])c([H])c([H])n3)C([H])([H])C2([H])[H])(C1=O)c1c([H])c([H])c(Oc2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H]				pdbechem	4MR;	;formula	C24H22N6O4
chebi:42099				9-amino-N-(2-morpholin-4-ylethyl)acridine-4-carboxamide		350.41444	CUJXCTHCYRNLIF-UHFFFAOYSA-N	[H]N([H])c1c2c([H])c([H])c([H])c([H])c2nc2c(c([H])c([H])c([H])c12)C(=O)N([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H]	InChI=1S/C20H22N4O2/c21-18-14-4-1-2-7-17(14)23-19-15(18)5-3-6-16(19)20(25)22-8-9-24-10-12-26-13-11-24/h1-7H,8-13H2,(H2,21,23)(H,22,25)	9-AMINO-N-[2-(4-MORPHOLINYL)ETHYL]-4-ACRIDINECARBOXAMIDE	9-amino-N-(2-morpholin-4-ylethyl)acridine-4-carboxamide	C20H22N4O2		chebi:29347		pdbechem	DRC;	;formula	C20H22N4O2
chebi:91496				(2-ethyl-1-piperidinyl)-[4-[hydroxy(diphenyl)methyl]-1-triazolyl]methanone		CCC1CCCCN1C(=O)N2C=C(N=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O	InChI=1S/C23H26N4O2/c1-2-20-15-9-10-16-26(20)22(28)27-17-21(24-25-27)23(29,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,17,20,29H,2,9-10,15-16H2,1H3	OYBBUXRKEHCUIG-UHFFFAOYSA-N	390.479	C23H26N4O2				lincs	LSM-1269;	;formula	C23H26N4O2
chebi:73258				gibberellin A34(1-)		C19H23O6	gibberellin A34	GA34(1-)	InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1	347.38230	2beta,3beta-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate	(1S,2R,3S,4aR,4bR,7R,9aR,10S,10aR)-2,3-dihydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylate	[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C([O-])=O)[C@]1([H])[C@@]2(C)[C@@H](O)[C@@H](O)C[C@@]31OC2=O	IGZIQAJJXGRAJF-TXZPEUJSSA-M		chebi:59139		metacyc	CPD-6224;	;formula	C19H23O6;	;pmid	17220201
chebi:67995				Panaxjapyne B		InChI=1S/C17H26O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h12,15-19H,3-7,11,14H2,1-2H3/b15-12+	C17H26O2	(E)-heptadec-8-en-4,6-diyne-3,10-diol	262.38710	CCCCCCCC(O)\\C=C\\C#CC#CC(O)CC	VPAZVTJVMAHSHH-NTCAYCPXSA-N		chebi:17135		pmid	21417387;	;formula	C17H26O2
chebi:75654				5-(carboxymethyl)uridine		OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(CC(O)=O)c(=O)[nH]c1=O	1-(beta-D-ribofuranosyl)-5-(carboxymethyl)uracil	2,4-dioxo-1-beta-D-ribofuranosyl-1,2,3,4-tetrahydropyrimidin-5-ylacetic acid	FAWQJBLSWXIJLA-VPCXQMTMSA-N	5-(carboxymethyl)uridine	InChI=1S/C11H14N2O8/c14-3-5-7(17)8(18)10(21-5)13-2-4(1-6(15)16)9(19)12-11(13)20/h2,5,7-8,10,14,17-18H,1,3H2,(H,15,16)(H,12,19,20)/t5-,7-,8-,10-/m1/s1	C11H14N2O8	302.23750	5-carboxymethyluridine		chebi:27242		cas	20964-06-1;	;reaxys	963803;	;formula	C11H14N2O8;	;pmid	6265045	4300701	5489769	21285950
chebi:51773				coumarin 153		309.28311	9-(trifluoromethyl)-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one	FC(F)(F)c1cc(=O)oc2c3CCCN4CCCc(cc12)c34	VSSSHNJONFTXHS-UHFFFAOYSA-N	2,3,6,7-Tetrahydro-9-(trifluoromethyl)-1H,5H,11H-(1)benzopyrano(6,7,8-ij)quinolizin-11-one	InChI=1S/C16H14F3NO2/c17-16(18,19)12-8-13(21)22-15-10-4-2-6-20-5-1-3-9(14(10)20)7-11(12)15/h7-8H,1-6H2	1H,5H,11H-(1)Benzopyrano(6,7,8-ij)quinolizin-11-one,2,3,6,7-tetrahydro-9-(trifluoromethyl)-	C16H14F3NO2				cas	53518-18-6;	;beilstein	3624201;	;formula	C16H14F3NO2
chebi:53498				triacetylcellulose		cellulose triacetate	TAC		chebi:28793		cas	9012-09-3;	;beilstein	8193428
chebi:110145				N-[[(2R,3R)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-thiophenesulfonamide		InChI=1S/C27H35N3O5S2/c1-19-16-30(20(2)18-31)27(32)23-14-22(11-6-10-21-8-4-5-9-21)15-28-26(23)35-24(19)17-29(3)37(33,34)25-12-7-13-36-25/h7,12-15,19-21,24,31H,4-5,8-10,16-18H2,1-3H3/t19-,20-,24+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CS4)[C@H](C)CO	545.717	VAEQCBKICRQYMW-REHUZNOOSA-N	C27H35N3O5S2		chebi:35618		lincs	LSM-21572;	;formula	C27H35N3O5S2
chebi:74473				lysophosphatidylcholine 26:1		LPC(26:1)	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	lysophosphatidylcholine(26:1)	C34H68NO7P	LPC 26:1	633.4733087	Lyso-PC(26:1)		chebi:60479		formula	C34H68NO7P
chebi:102103				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		C1=CC=C(C=C1)C(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC=C(C=C3)OC4=CC=CC=C4	C28H28N2O5	KKHGDJJULHRULI-KKUQBAQOSA-N	InChI=1S/C28H28N2O5/c31-19-26-25(30-28(33)21-7-3-1-4-8-21)16-15-24(35-26)17-27(32)29-18-20-11-13-23(14-12-20)34-22-9-5-2-6-10-22/h1-16,24-26,31H,17-19H2,(H,29,32)(H,30,33)/t24-,25-,26+/m0/s1	472.533		chebi:35618		lincs	LSM-13463;	;formula	C28H28N2O5
chebi:79334				ibha#10		InChI=1S/C24H33NO8/c1-14(7-3-4-8-16(26)11-22(28)29)31-24-20(27)12-21(15(2)32-24)33-23(30)18-13-25-19-10-6-5-9-17(18)19/h5-6,9-10,13-16,20-21,24-27H,3-4,7-8,11-12H2,1-2H3,(H,28,29)/t14-,15+,16-,20-,21-,24-/m1/s1	463.52070	C24H33NO8	3R-hydroxy-8R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-nonanoic acid	C[C@H](CCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12	(3R,8R)-8-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxynonanoic acid	RHSYRFCZUCKPGK-IQWQIVRHSA-N		chebi:61355	chebi:79024	chebi:25384		cas	1355683-20-3;	;smid	ibha%2310;	;pmid	22239548;	;formula	C24H33NO8;	;reaxys	22233473
chebi:39493				4-(4-\{(2S,5S)-5-[2-(dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl\}butyl)benzoic acid		InChI=1S/C37H46N2O4S/c1-2-3-4-5-12-20-35-39(25-14-13-15-29-21-23-32(24-22-29)37(42)43)36(41)33(44-35)26-34(40)38(27-30-16-8-6-9-17-30)28-31-18-10-7-11-19-31/h6-11,16-19,21-24,33,35H,2-5,12-15,20,25-28H2,1H3,(H,42,43)/t33-,35-/m0/s1	4-(4-{(2S,5S)-5-[2-(dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl}butyl)benzoic acid	(+/-)(2S,5S)-3-(4-(4-CARBOXYPHENYL)BUTYL)-2-HEPTYL-4-OXO-5-THIAZOLIDINE	[H]OC(=O)c1c([H])c([H])c(c([H])c1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C(=O)[C@@]([H])(S[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	GHJJBEKMPCOSRH-LRHLLKFHSA-N	614.83822	C37H46N2O4S		chebi:29347		pdbechem	072;	;formula	C37H46N2O4S
chebi:49151				2-deoxy-2-((18)F)fluoro-D-mannopyranose		181.14948	2-deoxy-2-((18)F)fluoro-D-mannopyranose	[H][C@@]1([18F])C(O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZCXUVYAZINUVJD-PRCAYWMUSA-N	InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6?/m1/s1/i7-1	C6H11FO5		chebi:49146		beilstein	8838861;	;formula	C6H11FO5
chebi:53492				poly(glycolic acid)		Glycolic acid polymer	Hydroxyacetic acid homopolymer	poly[oxy(1-oxoethylene)]	Poly(p-dioxane-2,5-dione)	Poly(oxycarbonylmethylene)	polyglycolic acid	(C2H2O2)n	polyglycolide	Polyglycolic acid	Acido poliglicolico	Acidum polyglycolicum	Acide polyglycolique				cas	26009-03-0;	;kegg	D05557;	;formula	(C2H2O2)n
chebi:76810				demethyllactenocin(1+)		744.88590	C37H62NO14	demethyllactenocin	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(\\C)=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O	QZCOVMJUGCBXHV-AVCFMDPFSA-O	[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-dideoxy-3-(dimethylazaniumyl)-beta-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-beta-D-allopyranoside	InChI=1S/C37H61NO14/c1-9-27-24(17-48-36-34(47)33(46)31(44)22(6)49-36)14-18(2)10-11-25(40)19(3)15-23(12-13-39)35(20(4)26(41)16-28(42)51-27)52-37-32(45)29(38(7)8)30(43)21(5)50-37/h10-11,13-14,19-24,26-27,29-37,41,43-47H,9,12,15-17H2,1-8H3/p+1/b11-10+,18-14+/t19-,20+,21-,22-,23+,24-,26-,27-,29+,30-,31-,32-,33-,34-,35-,36-,37+/m1/s1				metacyc	CPD-15943;	;formula	C37H62NO14
chebi:63480				(3-bromo-4-hydroxy-5-nitrophenyl)acetic acid		VUBRNMUKGXUXRH-UHFFFAOYSA-N	(3-bromo-4-hydroxy-5-nitrophenyl)acetic acid	(5-bromo-4-hydroxy-3-nitrophenyl)acetic acid	OC(=O)Cc1cc(Br)c(O)c(c1)[N+]([O-])=O	C8H6BrNO5	InChI=1S/C8H6BrNO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)	276.04100		chebi:86421	chebi:25384		formula	C8H6BrNO5
chebi:104457				1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		PXLHMJKVTIIEQJ-YZVOILCLSA-N	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C	C21H34N4O4	InChI=1S/C21H34N4O4/c1-13(2)23-21(27)24-16-7-8-18-17(9-16)20(26)25(5)11-19(28-6)14(3)10-22-15(4)12-29-18/h7-9,13-15,19,22H,10-12H2,1-6H3,(H2,23,24,27)/t14-,15-,19+/m0/s1	406.520		chebi:24995		lincs	LSM-15821;	;formula	C21H34N4O4
chebi:112807				N-(2-fluorophenyl)-2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide		WGWDBMPSDCGWMQ-UHFFFAOYSA-N	CN1C(=O)CC(SC1=NC2=CC(=CC=C2)OC)C(=O)NC3=CC=CC=C3F	C19H18FN3O3S	InChI=1S/C19H18FN3O3S/c1-23-17(24)11-16(18(25)22-15-9-4-3-8-14(15)20)27-19(23)21-12-6-5-7-13(10-12)26-2/h3-10,16H,11H2,1-2H3,(H,22,25)	387.430		chebi:13248		lincs	LSM-24217;	;formula	C19H18FN3O3S
chebi:105066				1-(2-methoxyphenyl)-3-[(3-methylphenyl)methylideneamino]thiourea		C16H17N3OS	299.392	SWEOWLIUIMWNKO-UHFFFAOYSA-N	CC1=CC=CC(=C1)C=NNC(=S)NC2=CC=CC=C2OC	InChI=1S/C16H17N3OS/c1-12-6-5-7-13(10-12)11-17-19-16(21)18-14-8-3-4-9-15(14)20-2/h3-11H,1-2H3,(H2,18,19,21)		chebi:51683		lincs	LSM-16429;	;formula	C16H17N3OS
chebi:128796				[(1S)-7-methoxy-9-methyl-2-(4-methylphenyl)sulfonyl-1'-(3-pyridinylmethyl)-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C31H36N4O4S	InChI=1S/C31H36N4O4S/c1-22-6-9-25(10-7-22)40(37,38)35-21-31(12-15-34(16-13-31)19-23-5-4-14-32-18-23)29-26-11-8-24(39-3)17-27(26)33(2)30(29)28(35)20-36/h4-11,14,17-18,28,36H,12-13,15-16,19-21H2,1-3H3/t28-/m1/s1	DQPBTBBLMJFMME-MUUNZHRXSA-N	560.709	CC1=CC=C(C=C1)S(=O)(=O)N2CC3(CCN(CC3)CC4=CN=CC=C4)C5=C([C@H]2CO)N(C6=C5C=CC(=C6)OC)C				lincs	LSM-40348;	;formula	C31H36N4O4S
chebi:77808				(13Z,16Z,19Z)-docosatrienoate		(13Z,16Z,19Z)-docosa-13,16,19-trienoate	InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-	C22H37O2	all-cis-13,16,19 docosatrienoate	333.52850	WBBQTNCISCKUMU-PDBXOOCHSA-M	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCC([O-])=O	(13Z,16Z,19Z)-docosatrienoate		chebi:76567	chebi:78895	chebi:57560		pmid	10712534;	;formula	C22H37O2
chebi:73017				O-isobutyrylcarnitine		InChI=1S/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3	231.28870	3-[(2-methylpropanoyl)oxy]-4-(trimethylazaniumyl)butanoate	3-[(2-methylpropanoyl)oxy]-4-(trimethylammonio)butanoate	isobutyrylcarnitine	CC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C	C11H21NO4	LRCNOZRCYBNMEP-UHFFFAOYSA-N		chebi:86490		pmid	23315938;	;formula	C11H21NO4
chebi:110805				3-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		PVKMDQXGIZYRFS-XHNVNVPESA-N	InChI=1S/C27H36FN3O4/c1-6-12-31-15-18(2)25(34-5)16-30(4)27(33)23-14-22(10-11-24(23)35-17-19(31)3)29-26(32)20-8-7-9-21(28)13-20/h7-11,13-14,18-19,25H,6,12,15-17H2,1-5H3,(H,29,32)/t18-,19-,25+/m0/s1	C27H36FN3O4	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C	485.592		chebi:24995		lincs	LSM-22249;	;formula	C27H36FN3O4
chebi:132985				5-hydroxyhexanoate		C6H11O3	5-hydroxycaproate	131.150	InChI=1S/C6H12O3/c1-5(7)3-2-4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/p-1	OC(CCCC(=O)[O-])C	YDCRNMJQROAWFT-UHFFFAOYSA-M	5-hydroxyhexanoate		chebi:84497	chebi:59558	chebi:131872		formula	C6H11O3
chebi:66394				minheryin G		(1alpha,3beta,5beta,7alpha,8alpha,9beta,10alpha,13alpha,14R)-1,3,7,14-tetrahydroxykaur-16-en-15-one	C20H30O5	350.44920	FURKNFFYNZCRQG-AMIFZCDKSA-N	[H][C@@]12CC[C@@]3([H])[C@]4(C)[C@@H](O)C[C@H](O)C(C)(C)[C@@]4([H])C[C@@H](O)[C@]3([C@@H]1O)C(=O)C2=C	InChI=1S/C20H30O5/c1-9-10-5-6-11-19(4)12(18(2,3)13(21)8-14(19)22)7-15(23)20(11,16(9)24)17(10)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14-,15+,17+,19-,20-/m0/s1		chebi:35681	chebi:3992		reaxys	21137669;	;formula	C20H30O5;	;pmid	19031362
chebi:74971				1-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion		C23H46NO7P	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+]	1-18:1-lysoPE	1-18:1-lysophosphatidylethanolamine	2-azaniumylethyl (2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate	479.58760	1-(9Z)-octadecenoyl-sn-glycero-3-phosphoethanolamine zwitterion	InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1	PYVRVRFVLRNJLY-MZMPXXGTSA-N	1-C18:1(omega-9)-lysophosphatidylethanolamine zwitterion	1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine		chebi:72388	chebi:64381		metacyc	CPD-8355;	;formula	C23H46NO7P
chebi:116631				4-[[2-[[cyclohexyl(oxo)methyl]amino]-1-oxo-3-phenylpropyl]amino]-1-piperidinecarboxylic acid ethyl ester		C24H35N3O4	CCOC(=O)N1CCC(CC1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3CCCCC3	429.553	DLHXECUKFCNUOI-UHFFFAOYSA-N	InChI=1S/C24H35N3O4/c1-2-31-24(30)27-15-13-20(14-16-27)25-23(29)21(17-18-9-5-3-6-10-18)26-22(28)19-11-7-4-8-12-19/h3,5-6,9-10,19-21H,2,4,7-8,11-17H2,1H3,(H,25,29)(H,26,28)				lincs	LSM-28086;	;formula	C24H35N3O4
chebi:108270				4-[2-(3,4-dimethoxyphenyl)ethylamino]-3-nitrobenzoic acid		COC1=C(C=C(C=C1)CCNC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-])OC	KOCALSLUENBTBQ-UHFFFAOYSA-N	346.335	InChI=1S/C17H18N2O6/c1-24-15-6-3-11(9-16(15)25-2)7-8-18-13-5-4-12(17(20)21)10-14(13)19(22)23/h3-6,9-10,18H,7-8H2,1-2H3,(H,20,21)	C17H18N2O6		chebi:25553		lincs	LSM-19647;	;formula	C17H18N2O6
chebi:109298				2-(1,3-dimethyl-2,6-dioxo-9-purinyl)-N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]acetamide		InChI=1S/C20H21F3N6O4/c1-26-17-16(18(31)27(2)19(26)32)24-11-29(17)10-15(30)25-13-9-12(20(21,22)23)3-4-14(13)28-5-7-33-8-6-28/h3-4,9,11H,5-8,10H2,1-2H3,(H,25,30)	466.415	CN1C2=C(C(=O)N(C1=O)C)N=CN2CC(=O)NC3=C(C=CC(=C3)C(F)(F)F)N4CCOCC4	C20H21F3N6O4	IABMUKYFUPBYAS-UHFFFAOYSA-N				lincs	LSM-20696;	;formula	C20H21F3N6O4
chebi:103399				1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		492.652	InChI=1S/C26H44N4O5/c1-17(2)28-26(33)29-21-10-11-23-22(13-21)25(32)30(19(4)16-31)15-18(3)24(14-27-6)34-12-8-7-9-20(5)35-23/h10-11,13,17-20,24,27,31H,7-9,12,14-16H2,1-6H3,(H2,28,29,33)/t18-,19-,20-,24-/m0/s1	C26H44N4O5	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CNC	DGSOXKKLHVIDDH-XHOYROJHSA-N		chebi:24995		lincs	LSM-14743;	;formula	C26H44N4O5
chebi:105483				4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		AIBBTECRVWULHH-XHHBKWMTSA-N	C32H55N5O6	InChI=1S/C32H55N5O6/c1-22(2)33-32(41)34-26-14-15-28-27(18-26)31(40)37(24(4)21-38)19-23(3)29(42-17-10-9-12-25(5)43-28)20-36(8)30(39)13-11-16-35(6)7/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H2,33,34,41)/t23-,24+,25+,29-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	605.810		chebi:24995		lincs	LSM-16846;	;formula	C32H55N5O6
chebi:75614				1-linoleoyl-2-oleoylglycerol		1(3)-linoleoyl-2-oleoylglycerol	C39H70O5	3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate	1-(9Z,12Z-octadecadienoyl)-2-(9Z-octadecenoyl)-glycerol	CCCCCCCC\\C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	618.97010	InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37,40H,3-10,12,14-16,21-36H2,1-2H3/b13-11-,19-17-,20-18-	FQNNBQJKEBDPQS-LTEAFHAISA-N		chebi:49172		formula	C39H70O5
chebi:128636				LSM-40190		InChI=1S/C23H27N3O3/c1-4-7-17-9-11-18(12-10-17)22-20(26(16(2)28)21(22)15-27)14-25(3)23(29)19-8-5-6-13-24-19/h4-13,20-22,27H,14-15H2,1-3H3/t20-,21+,22-/m0/s1	WPXBDGFNEBLHLG-BDTNDASRSA-N	C23H27N3O3	CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2CO)C(=O)C)CN(C)C(=O)C3=CC=CC=N3	393.480				lincs	LSM-40190;	;formula	C23H27N3O3
chebi:58596				coenzyme B(3-)		JBJSVEVEEGOEBZ-SCZZXKLOSA-K	coenzyme B	340.31000	C11H19NO7PS	(2S,3R)-3-(phosphonatooxy)-2-[(7-sulfanylheptanoyl)amino]butanoate	InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/p-3/t8-,10+/m1/s1	C[C@@H](OP([O-])([O-])=O)[C@H](NC(=O)CCCCCCS)C([O-])=O		chebi:35757		formula	C11H19NO7PS
chebi:70298				Yungensin E		InChI=1S/C40H54O8/c1-10-13-31(42)33-35(44)28(19-18-25(6)16-11-14-23(2)3)34(43)29(36(33)45)22-30-37(46)32(27(8)41)39(48)40(9,38(30)47)21-20-26(7)17-12-15-24(4)5/h14-15,18,20,43-45,47-48H,10-13,16-17,19,21-22H2,1-9H3/b25-18+,26-20+	662.85200	2-{[2,4,6-trihydroxy-5-(3,7-dimethyl-2,6-octadienyl)-3-butanoylphenyl]methyl}-3,5-dihydroxy-4-methyl-4-(3,7-dimethyl-2,6-octadienyl)-6-acetyl-2,5-cyclohexadien-1-one	YSQMAFQGVXTTLL-ICRKYIHISA-N	CCCC(=O)c1c(O)c(C\\C=C(/C)CCC=C(C)C)c(O)c(CC2=C(O)C(C)(C\\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c1O	C40H54O8		chebi:33308		pmid	21043474;	;formula	C40H54O8
chebi:126086				N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		389.489	CJOIYZPSQGIVSU-NJSLBKSFSA-N	C21H31N3O4	InChI=1S/C21H31N3O4/c1-13-10-24(14(2)12-25)21(27)17-9-16(22-20(26)15-5-6-15)7-8-18(17)28-19(13)11-23(3)4/h7-9,13-15,19,25H,5-6,10-12H2,1-4H3,(H,22,26)/t13-,14-,19-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C)[C@@H](C)CO				lincs	LSM-37653;	;formula	C21H31N3O4
chebi:41643				1,4-bis-[(Z)-2-carboxy-2-methyl-1,3-dioxan-5-yloxycarbonyl]piperazine		[H]OC(=O)[C@@]1(OC([H])([H])[C@]([H])(OC(=O)N2C([H])([H])C([H])([H])N(C(=O)O[C@@]3([H])C([H])([H])O[C@@](OC3([H])[H])(C(=O)O[H])C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])O1)C([H])([H])[H]	C18H26N2O12	InChI=1S/C18H26N2O12/c1-17(13(21)22)27-7-11(8-28-17)31-15(25)19-3-5-20(6-4-19)16(26)32-12-9-29-18(2,14(23)24)30-10-12/h11-12H,3-10H2,1-2H3,(H,21,22)(H,23,24)/t11-,12-,17-,18+	462.40532	({cis)-5,5'-[piperazine-1,4-diylbis(carbonyloxy)]bis(2-methyl-1,3-dioxane-2-carboxylic acid)	BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBONYL}-PIPERAZINE	GNQQJZKGGHOMBD-CCNNFCOFSA-N		chebi:46922	chebi:23003	chebi:46927		pdbechem	CPK;	;formula	C18H26N2O12
chebi:114237				4-(dimethylsulfamoyl)-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)benzamide		CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)NCC2=CC3=C(C=C2)NC4=C3CCCC4	411.519	WTHZORIKKRRNKJ-UHFFFAOYSA-N	C22H25N3O3S	InChI=1S/C22H25N3O3S/c1-25(2)29(27,28)17-10-8-16(9-11-17)22(26)23-14-15-7-12-21-19(13-15)18-5-3-4-6-20(18)24-21/h7-13,24H,3-6,14H2,1-2H3,(H,23,26)				lincs	LSM-25698;	;formula	C22H25N3O3S
chebi:68843				beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		MFWVYBSWTNAQKG-MSPSSKNOSA-N	Galbeta1-3GlcNAcbeta1-3Galbeta1-4GlcNAcbeta	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	C28H48N2O21	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O	Galb1-3GlcNAcb1-3Galb1-4GlcNAcb	beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc	InChI=1S/C28H48N2O21/c1-7(35)29-13-18(40)22(12(6-34)45-25(13)44)49-28-21(43)24(17(39)11(5-33)48-28)51-26-14(30-8(2)36)23(16(38)10(4-32)46-26)50-27-20(42)19(41)15(37)9(3-31)47-27/h9-28,31-34,37-44H,3-6H2,1-2H3,(H,29,35)(H,30,36)/t9-,10-,11-,12-,13-,14-,15+,16-,17+,18-,19+,20-,21-,22-,23-,24+,25-,26+,27+,28+/m1/s1	748.68150	beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose		chebi:62994		pmid	19443021	25568069;	;formula	C28H48N2O21
chebi:9231				spinosyn B		InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41-5)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)38(45-7)37(44-6)23(4)48-40/h13-14,19,21-30,32-33,35,37-41H,9-12,15-18,20H2,1-8H3/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37+,38-,39-,40+/m1/s1	717.92896	[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2)O[C@H]1CC[C@H](NC)[C@@H](C)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC	C40H63NO10	Spinosyn B	(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-14-methyl-13-{[(2R,5S,6R)-6-methyl-5-(methylamino)tetrahydro-2H-pyran-2-yl]oxy}-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside	VESRDXZDAAOUHS-KXRJSVEISA-N		chebi:39207		beilstein	4899260;	;cas	131929-61-8;	;kegg	C11055;	;formula	C40H63NO10
chebi:53152				palmitoleoyl-CoA		InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b10-9-/t26-,30-,31-,32+,36-/m1/s1	palmitoleoyl-coenzyme A	cis-9-hexadecenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z)-hexadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	QBYOCCWNZAOZTL-MDMKAECGSA-N	(Z)-9-hexadecenoyl-CoA	cis-9-hexadecenoyl-CoA	palmitoleyl-coenzyme A	CCCCCC\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	palmitoleyl-CoA	C37H64N7O17P3S	1003.92700		chebi:33184	chebi:51006	chebi:85348		hmdb	HMDB06532;	;pmid	14988234	3722151	8424788	16284748	20093477	15535989;	;formula	C37H64N7O17P3S
chebi:73027		chebi:82958		3-hydroxyisovalerylcarnitine		261.31470	3-[(3-hydroxy-3-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate	C12H23NO5	IGLHHSKNBDXCEY-UHFFFAOYSA-N	CC(C)(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	InChI=1S/C12H23NO5/c1-12(2,17)7-11(16)18-9(6-10(14)15)8-13(3,4)5/h9,17H,6-8H2,1-5H3	3-[(3-hydroxy-3-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate		chebi:17387		reaxys	21630531;	;formula	C12H23NO5;	;pmid	20619711	23315938
chebi:88649				alpha-Bourbonene		FAIMMSRDTUMTQR-UHFFFAOYSA-N	204.352	C1C=C(C2C1C3(CCC(C23)C(C)C)C)C	alpha-bourbonene	InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h5,9,11-14H,6-8H2,1-4H3	3,7-dimethyl-10-(propan-2-yl)tricyclo[5.3.0.0²,⁶]dec-3-ene	a-Bourbonene	C15H24				hmdb	HMDB61850;	;pmid	19069871	18266152	24421258	10928556	19731615	21941911	983335	11059104;	;formula	C15H24
chebi:31148				9-Hydroxy-3,5,7,11,13,15,17,19-nonaoxo-eicosanoyl-[acp]		CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*]	9-Hydroxy-3,5,7,11,13,15,17,19-nonaoxo-eicosanoyl-[acp]	C20H23O10SR				kegg	C12363;	;formula	C20H23O10SR
chebi:23681				dibenzothiophene		diphenylene sulfide	IYYZUPMFVPLQIF-UHFFFAOYSA-N	dibenzothiophene	InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H	dibenzo[b,d]thiophene	C12H8S	184.258	C1=2C=3C=CC=CC3SC1=CC=CC2	alpha-thiafluorene	9-thiafluorene	[1,1'-biphenyl]-2,2'-diyl sulfide				wikipedia	Dibenzothiophene;	;beilstein	121101;	;kegg	D03777;	;formula	C12H8S;	;gmelin	83631;	;um-bbd_compid	c0118;	;cas	132-65-0;	;pmid	16391083	16268154	17616875	21750993	15092946	16232582;	;reaxys	121101
chebi:78540				apremilast		IMOZEMNVLZVGJZ-QGZVFWFLSA-N	apremilastum	460.50000	CC 10004	CC10004	InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1	N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide	C22H24N2O7S	CCOc1cc(ccc1OC)[C@@H](CS(C)(=O)=O)N1C(=O)c2cccc(NC(C)=O)c2C1=O	OTEZLA	CC-10004	apremilast		chebi:82851	chebi:35618	chebi:13790		wikipedia	Apremilast;	;kegg	D08860;	;formula	C22H24N2O7S;	;cas	608141-41-9;	;reaxys	12446985;	;pmid	23986162	22984171	25050054	24595547	24072562	24998661	24702658	22910104	24846499	24852768	24592316	23663752	23588944	24882690	24869713	24797159	24997741	25027606	24979544	25054629	23030767	24962564	23569359
chebi:35704		chebi:21813	chebi:31888		N(2)-acetyl-L-lysine		InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1	N-alpha-acetyl-L-lysine	N(alpha)-acetyl-L-lysine	(2S)-2-(acetylamino)-6-aminohexanoic acid	188.22432	N2-Acetyl-L-lysine	VEYYWZRYIYDQJM-ZETCQYMHSA-N	CC(=O)N[C@@H](CCCCN)C(O)=O	N-acetyl-L-lysine	C8H16N2O3	N(2)-acetyl-L-lysine	N(alpha)-acetyllysine		chebi:22193		beilstein	1726281;	;kegg	C12989;	;hmdb	HMDB00446;	;gmelin	747423;	;formula	C8H16N2O3;	;cas	1946-82-3;	;pmid	2897459	15131313	16274666	26800898	12212910;	;reaxys	1726281
chebi:82688				alpha-L-Fucp-(1->6)-D-GlcpNAc		InChI=1S/C14H25NO10/c1-4-8(17)11(20)12(21)14(24-4)23-3-6-9(18)10(19)7(13(22)25-6)15-5(2)16/h4,6-14,17-22H,3H2,1-2H3,(H,15,16)/t4-,6+,7+,8+,9+,10+,11+,12-,13?,14+/m0/s1	alpha-L-fucopyranosyl-(1->6)-2-acetamido-2-deoxy-D-glucopyranose	alpha-L-fucosyl-(1->6)-N-acetyl-D-glucosamine	BSNVYGSAFLBSSQ-PKAYUKAWSA-N	2-acetamido-2-deoxy-6-O-(6-deoxy-alpha-L-galactopyranosyl)-D-glucopyranose	alpha-L-Fuc-(1->6)-D-GlcNAc	2-acetamido-2-deoxy-6-O-(alpha-L-fucopyranosyl)-D-glucopyranose	367.34900	C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	C14H25NO10	6-deoxy-alpha-L-galactopyranosyl-(1->6)-2-acetamido-2-deoxy-D-glucopyranose	Fucalpha(1->6)GlcNAc				reaxys	1691425;	;formula	C14H25NO10
chebi:27882		chebi:3811		(S)-colchicine		(S)-N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl)acetamide	IAKHMKGGTNLKSZ-INIZCTEOSA-N	C22H25NO6	Colchicine	InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1	399.43700	COc1cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC	N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide	colchicina	colchicinum	Colchicin	7alphaH-colchicine		chebi:23359		wikipedia	Colchicine;	;beilstein	2228813;	;pdbechem	LOC;	;kegg	D00570	C07592;	;formula	C22H25NO6;	;cas	64-86-8;	;drugbank	DB01394;	;lincs	LSM-5199;	;knapsack	C00002327
chebi:100227				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		FWDZHOQSJMEDFJ-JZEPBHRJSA-N	InChI=1S/C28H30N4O6/c1-36-20-8-5-17(6-9-20)31-28(35)32-18-7-10-24-22(12-18)23-13-21(37-25(16-33)27(23)38-24)14-26(34)30-15-19-4-2-3-11-29-19/h2-12,21,23,25,27,33H,13-16H2,1H3,(H,30,34)(H2,31,32,35)/t21-,23-,25+,27+/m0/s1	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=N5	518.562	C28H30N4O6				lincs	LSM-11604;	;formula	C28H30N4O6
chebi:62806				iron methylchlorin		ZJLLQWSACVGYEC-UHFFFAOYSA-L	InChI=1S/C33H38N4O4.Fe/c1-16-17(2)24-13-27-20(5)33(6,7)30(37-27)15-26-19(4)22(9-11-32(40)41)29(36-26)14-28-21(8-10-31(38)39)18(3)25(35-28)12-23(16)34-24;/h12-15,20H,8-11H2,1-7H3,(H4,34,35,36,37,38,39,40,41);/q;+2/p-2	608.50800	C33H36FeN4O4	CC1C2=[N+]3C(=Cc4c(C)c(CCC(O)=O)c5C=C6C(CCC(O)=O)=C(C)C7=[N+]6[Fe--]3(n45)n3c(=C2)c(C)c(C)c3=C7)C1(C)C	[3,3'-(3,7,7,8,12,13,17-heptamethyl-7,8-dihydroporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24))dipropanoato(2-)]iron		chebi:35692		pmid	11162466;	;formula	C33H36FeN4O4
chebi:69735				N-[2-(4-Hydroxyphenyl)-2-oxoethyl]-3-methylbutanamide		235.27900	RTRPDDKCVKBLPF-UHFFFAOYSA-N	C13H17NO3	CC(C)CC(=O)NCC(=O)c1ccc(O)cc1	InChI=1S/C13H17NO3/c1-9(2)7-13(17)14-8-12(16)10-3-5-11(15)6-4-10/h3-6,9,15H,7-8H2,1-2H3,(H,14,17)		chebi:22187		pmid	21591808;	;formula	C13H17NO3
chebi:18137		chebi:5663	chebi:13556	chebi:14389	chebi:24498		heparan sulfate alpha-D-glucosaminide		C6H13NO5(C12H19NO19S3)n	Heparan sulfate alpha-D-glucosaminide		chebi:24495	chebi:35721		kegg	C17141	C04384;	;formula	C6H13NO5(C12H19NO19S3)n
chebi:106614				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C	C26H36N4O4	InChI=1S/C26H36N4O4/c1-6-25(31)28-21-9-10-23-22(12-21)26(32)29(4)16-24(33-5)18(2)14-30(19(3)17-34-23)15-20-8-7-11-27-13-20/h7-13,18-19,24H,6,14-17H2,1-5H3,(H,28,31)/t18-,19-,24-/m1/s1	468.589	LTXUUMGQLHONAZ-KHCICDEESA-N		chebi:24995		lincs	LSM-17972;	;formula	C26H36N4O4
chebi:96817				(8S,9R)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C25H37N5O5	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)[C@@H](C)CO	KKGFASYBCNAVFA-JXQFQVJHSA-N	InChI=1S/C25H37N5O5/c1-18-13-29(19(2)16-31)25(32)5-4-8-30-21(12-26-27-30)17-35-24(18)15-28(3)14-20-6-7-22-23(11-20)34-10-9-33-22/h6-7,11-12,18-19,24,31H,4-5,8-10,13-17H2,1-3H3/t18-,19-,24-/m0/s1	487.593		chebi:24995		lincs	LSM-8196;	;formula	C25H37N5O5
chebi:104673				N-[(3R,9S,10R)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C35H50N4O6	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4	LKIIRWUIYHEPDR-WRZBRUQPSA-N	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h13-18,20,24-26,28,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26-,32-/m1/s1	622.796		chebi:24995		lincs	LSM-16036;	;formula	C35H50N4O6
chebi:47724				vancomycin aglycone		C53H52Cl2N8O17	1143.92900	Balhimycin aglycon	CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O)c(Cl)c2	Aglucovancomycin B	JHIKFOISFAQTJQ-YZANBJIASA-N	(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid	InChI=1S/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/t29-,30+,39-,40-,41+,42-,43+,44-,45-/m1/s1		chebi:24533	chebi:37407	chebi:25903		metacyc	CPD-15745;	;cas	82198-76-3;	;pmid	11470430	14649827	22177724	15785812;	;formula	C53H52Cl2N8O17;	;reaxys	6049255
chebi:55364				ABA diazonium		ABA diazonium cation	229.04500	C6H6AsN2O3	RSIBBCSPEXMNFQ-UHFFFAOYSA-O	O[As](O)(=O)c1ccc(cc1)[N+]#N	InChI=1S/C6H5AsN2O3/c8-9-6-3-1-5(2-4-6)7(10,11)12/h1-4H,(H-,10,11,12)/p+1	4-arsonobenzenediazonium				beilstein	3668569;	;pmid	6454743	2580007	7868912;	;formula	C6H6AsN2O3;	;reaxys	3668569
chebi:5544				Grepafloxacin glucuronide		CC1CN(CCN1)c1cc2n(cc(C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)c(=O)c2c(C)c1F)C1CC1	Grepafloxacin glucuronide	Grepafloxacin 3-glucuronide	535.520	C25H30FN3O9	XFRNDEMKHRYQIZ-NWHISXNDSA-N	InChI=1S/C25H30FN3O9/c1-10-8-28(6-5-27-10)15-7-14-16(11(2)17(15)26)18(30)13(9-29(14)12-3-4-12)24(36)38-25-21(33)19(31)20(32)22(37-25)23(34)35/h7,9-10,12,19-22,25,27,31-33H,3-6,8H2,1-2H3,(H,34,35)/t10?,19-,20-,21+,22-,25-/m0/s1		chebi:24302		kegg	C11597;	;formula	C25H30FN3O9
chebi:98587				(2R,3R,4S)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile		CCS(=O)(=O)N1[C@@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CC(=CC=C3)F)CO	C19H19FN2O3S	374.431	FWARPLPHHGVTHJ-IPMKNSEASA-N	InChI=1S/C19H19FN2O3S/c1-2-26(24,25)22-17(11-21)19(18(22)12-23)14-8-6-13(7-9-14)15-4-3-5-16(20)10-15/h3-10,17-19,23H,2,12H2,1H3/t17-,18+,19+/m0/s1				lincs	LSM-9966;	;formula	C19H19FN2O3S
chebi:96650				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		QHTRHHVBBSPOHC-MSYCTHLASA-N	459.583	InChI=1S/C24H37N5O4/c1-18-13-28(19(2)16-30)24(31)10-7-11-29-21(12-25-26-29)17-33-23(18)15-27(3)14-20-8-5-6-9-22(20)32-4/h5-6,8-9,12,18-19,23,30H,7,10-11,13-17H2,1-4H3/t18-,19+,23+/m1/s1	C24H37N5O4	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3OC)[C@@H](C)CO		chebi:24995		lincs	LSM-8029;	;formula	C24H37N5O4
chebi:92356				6-[4-(7-chloro-4-quinolinyl)-1-piperazinyl]-3-cyclohexyl-1H-pyrimidine-2,4-dione		439.939	C1CCC(CC1)N2C(=O)C=C(NC2=O)N3CCN(CC3)C4=C5C=CC(=CC5=NC=C4)Cl	RKQGWHFNXUXFSM-UHFFFAOYSA-N	InChI=1S/C23H26ClN5O2/c24-16-6-7-18-19(14-16)25-9-8-20(18)27-10-12-28(13-11-27)21-15-22(30)29(23(31)26-21)17-4-2-1-3-5-17/h6-9,14-15,17H,1-5,10-13H2,(H,26,31)	C23H26ClN5O2				lincs	LSM-2438;	;formula	C23H26ClN5O2
chebi:55344				n-pentyl nitrite		Nitramyl	CSDTZUBPSYWZDX-UHFFFAOYSA-N	n-Amyl nitrite	Pentyl nitrite	CCCCCON=O	C5H11NO2	InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3	1-Nitropentane	pentyl nitrite	Amyl nitrite	117.14630				beilstein	1701241;	;drugbank	DB01612;	;gmelin	164546;	;formula	C5H11NO2;	;cas	463-04-7
chebi:36646				quinolizinium		5lambda(5)-quinolizin-5-ylium	GUOHRXPYGSKUGT-UHFFFAOYSA-N	InChI=1S/C9H8N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-8H/q+1	130.16656	4a-azonianaphthalene	C9H8N	quinolizinium	c1cc[n+]2ccccc2c1	2,5-didehydro-2H-quinolizin-5-ium				beilstein	1423269;	;formula	C9H8N
chebi:121732				3-hydroxy-7-methyl-3-(4-morpholinyl)-5-nitro-1H-indol-2-one		C13H15N3O5	293.276	LLQANBYCBIAPTJ-UHFFFAOYSA-N	InChI=1S/C13H15N3O5/c1-8-6-9(16(19)20)7-10-11(8)14-12(17)13(10,18)15-2-4-21-5-3-15/h6-7,18H,2-5H2,1H3,(H,14,17)	CC1=C2C(=CC(=C1)[N+](=O)[O-])C(C(=O)N2)(N3CCOCC3)O				lincs	LSM-33175;	;formula	C13H15N3O5
chebi:103816				N-[(1R,3R,4aR,9aS)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC(=CC=C6)F	C29H27FN2O7	HIMABYNGDRMZAM-DFQMGKBUSA-N	534.533	InChI=1S/C29H27FN2O7/c30-18-3-1-2-16(8-18)13-31-27(34)12-20-11-22-21-10-19(5-7-23(21)39-28(22)26(14-33)38-20)32-29(35)17-4-6-24-25(9-17)37-15-36-24/h1-10,20,22,26,28,33H,11-15H2,(H,31,34)(H,32,35)/t20-,22-,26-,28+/m1/s1				lincs	LSM-15160;	;formula	C29H27FN2O7
chebi:62290				ethyl N-acetylneuraminate		[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(=O)OCC)[C@H](O)[C@H](O)CO	ethyl 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonate	BUPUCDUZUNSEOP-CHNADMEASA-N	InChI=1S/C13H23NO9/c1-3-22-12(20)13(21)4-7(17)9(14-6(2)16)11(23-13)10(19)8(18)5-15/h7-11,15,17-19,21H,3-5H2,1-2H3,(H,14,16)/t7-,8+,9+,10+,11+,13?/m0/s1	337.32300	C13H23NO9		chebi:22160	chebi:23990		pmid	18487279	18068975;	;formula	C13H23NO9;	;reaxys	15845638
chebi:104874				3-cyclohexyl-1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	YZLWJGCKUGDXHR-OODISRMCSA-N	560.770	InChI=1S/C31H52N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h15-16,18,22-25,29,36H,7-14,17,19-21H2,1-6H3,(H,32,38)/t22-,23-,24+,29-/m0/s1	C31H52N4O5		chebi:24995		lincs	LSM-16236;	;formula	C31H52N4O5
chebi:133823				GNF5343		GNF 5343	339.733	GNF-5343	SRIJDRMKAJOZAJ-UHFFFAOYSA-N	C=1N=C2N=C(OC2=CC1)C=3C=C(C=CC3Cl)NC(=O)C=4OC=CC4	N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide	InChI=1S/C17H10ClN3O3/c18-12-6-5-10(20-16(22)14-4-2-8-23-14)9-11(12)17-21-15-13(24-17)3-1-7-19-15/h1-9H,(H,20,22)	C17H10ClN3O3				pmid	27501246;	;formula	C17H10ClN3O3;	;reaxys	23966224
chebi:19065				1-methylinosine		Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	m(1)i	9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1-methyl-1,9-dihydro-6H-purin-6-one	WJNGQIYEQLPJMN-IOSLPCCCSA-N	282.25270	1-methylinosine	N1-Methylinosine	InChI=1S/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1	C11H14N4O5		chebi:24844		wikipedia	1-Methylinosin;	;hmdb	HMDB02721;	;formula	C11H14N4O5;	;cas	2140-73-0;	;pmid	723886	1262659	4720877	7501451	1873911	908140	3132457	9376997	7392649	7183961	22770225	5765842;	;reaxys	42831;	;metacyc	CPD0-1042
chebi:116674				2-nitro-4-[[(4-phenyl-2-thiazolyl)hydrazo]methylidene]-1-cyclohexa-2,5-dienone		InChI=1S/C16H12N4O3S/c21-15-7-6-11(8-14(15)20(22)23)9-17-19-16-18-13(10-24-16)12-4-2-1-3-5-12/h1-10,17H,(H,18,19)	340.358	ZZJGTJFDMOQINM-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=CSC(=N2)NNC=C3C=CC(=O)C(=C3)[N+](=O)[O-]	C16H12N4O3S				lincs	LSM-28129;	;formula	C16H12N4O3S
chebi:97970				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-(2-piperidin-1-ylethyl)-1-(pyridin-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C25H33N5O3	KUOHVPUFFVLNET-MYSJAJEPSA-N	451.562	InChI=1S/C25H33N5O3/c31-17-20-19-16-29-21(8-6-9-22(29)32)23(19)30(15-18-7-2-3-10-26-18)24(20)25(33)27-11-14-28-12-4-1-5-13-28/h2-3,6-10,19-20,23-24,31H,1,4-5,11-17H2,(H,27,33)/t19-,20-,23+,24-/m1/s1	C1CCN(CC1)CCNC(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@H]3N2CC5=CC=CC=N5)CO		chebi:22475		lincs	LSM-9349;	;formula	C25H33N5O3
chebi:70209				Tunicyclin D		cyclo-(L-Pro-L-Pro-L-Trp-L-His-Gly-L-Val-L-Asn-L-Ile)	CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O)C(C)C	InChI=1S/C44H60N12O9/c1-5-24(4)37-44(65)56-15-9-13-33(56)43(64)55-14-8-12-32(55)41(62)51-29(16-25-19-47-28-11-7-6-10-27(25)28)39(60)50-30(17-26-20-46-22-49-26)38(59)48-21-35(58)53-36(23(2)3)42(63)52-31(18-34(45)57)40(61)54-37/h6-7,10-11,19-20,22-24,29-33,36-37,47H,5,8-9,12-18,21H2,1-4H3,(H2,45,57)(H,46,49)(H,48,59)(H,50,60)(H,51,62)(H,52,63)(H,53,58)(H,54,61)/t24-,29-,30-,31-,32-,33-,36-,37-/m0/s1	RXDUUZAJNVJIAD-LIDFJZNPSA-N	C44H60N12O9	901.02220		chebi:23449		pmid	21070025;	;formula	C44H60N12O9
chebi:34834				Methandriol		304.468	Methandriol	InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,14-17,21-22H,5-12H2,1-3H3/t14-,15+,16-,17-,18-,19-,20-/m0/s1	C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	WRWBCPJQPDHXTJ-DTMQFJJTSA-N	C20H32O2	Protandren				cas	521-10-8;	;kegg	D08196	C14493;	;formula	C20H32O2
chebi:95502				(2S)-2-[(4R,5S)-8-(3-fluorophenyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C24H33FN2O4S	BJNIKYIOOVPCTN-IEGUWTFLSA-N	CCCN(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC(=CC=C3)F)[C@@H](C)CO)C	464.595	InChI=1S/C24H33FN2O4S/c1-5-11-26(4)15-23-17(2)14-27(18(3)16-28)32(29,30)24-10-9-20(13-22(24)31-23)19-7-6-8-21(25)12-19/h6-10,12-13,17-18,23,28H,5,11,14-16H2,1-4H3/t17-,18+,23-/m1/s1				lincs	LSM-6881;	;formula	C24H33FN2O4S
chebi:94543				(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-(3-carboxy-1-oxopropoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid		InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23+,24+,27-,30-,31+,32+,33-,34-/m1/s1	OBZHEBDUNPOCJG-LTMGWWHLSA-N	570.758	C34H50O7	C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)O				lincs	LSM-5378;	;formula	C34H50O7
chebi:74066				Ile-Gly		UCGDDTHMMVWVMV-FSPLSTOPSA-N	Isoleucyl-Glycine	L-Ile-Gly	CC[C@H](C)[C@H](N)C(=O)NCC(O)=O	InChI=1S/C8H16N2O3/c1-3-5(2)7(9)8(13)10-4-6(11)12/h5,7H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t5-,7-/m0/s1	isoleucylglycine	IG	188.22420	C8H16N2O3	L-isoleucylglycine		chebi:46761		hmdb	HMDB28907;	;reaxys	1725444;	;formula	C8H16N2O3
chebi:15961		chebi:21965	chebi:12693	chebi:12717	chebi:7691		O-phospho-L-homoserine		O-phospho-L-homoserine	L-Homoserine, dihydrogen phosphate (ester)	199.09910	N[C@@H](CCOP(O)(O)=O)C(O)=O	O-Phospho-L-homoserine	O-Phosphohomoserine	C4H10NO6P	Homoserine phosphate	(2S)-2-amino-4-(phosphonooxy)butanoic acid	InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1	FXDNYOANAXWZHG-VKHMYHEASA-N		chebi:21969		cas	4210-66-6;	;kegg	C01102;	;knapsack	C00007385;	;formula	C4H10NO6P
chebi:126530				N-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		InChI=1S/C33H47N3O5/c1-23-19-36(24(2)22-37)33(39)29-18-28(34-32(38)27-11-6-5-7-12-27)15-16-30(29)41-25(3)10-8-9-17-40-31(23)21-35(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,37H,8-10,13-14,17,19-22H2,1-4H3,(H,34,38)/t23-,24-,25-,31+/m1/s1	565.745	C33H47N3O5	SJWFFWCCDVHJSO-BHUVWSLTSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4		chebi:24995		lincs	LSM-38094;	;formula	C33H47N3O5
chebi:64830				2,4,6-trimethylbenzoic acid		2,4,6-trimethylbenzoic acid	Cc1cc(C)c(C(O)=O)c(C)c1	164.20110	C10H12O2	FFFIRKXTFQCCKJ-UHFFFAOYSA-N	InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)	beta-Isodurylic acid	Mesitylenecarboxylic acid	Mesitoic acid		chebi:64829		cas	480-63-7;	;reaxys	1866187;	;formula	C10H12O2
chebi:82731				(14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoate		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCC([O-])=O	469.76260	(14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoate	InChI=1S/C32H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-31H2,1H3,(H,33,34)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18-	(14Z,17Z,20Z,23Z,26Z)-dotriaconta-14,17,20,23,26-pentaenoate	SOJWNXGBEWFLQL-WMPRHZDHSA-M	C32H53O2		chebi:78082		formula	C32H53O2
chebi:133095				yanuthone X1		C24H34O5	402.525	InChI=1S/C24H34O5/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-24-21(26)15-20(27-6)22(23(24)29-24)28-19(5)25/h9,11,13,15,22-23H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+/t22-,23-,24+/m1/s1	(1R,2S,6R)-3-methoxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl acetate	NHRZKPRMGXJSET-YVCJEVKHSA-N	C/C(=C\\CC\\C(\\C)=C\\C[C@]12C(C=C([C@H]([C@H]1O2)OC(=O)C)OC)=O)/CCC=C(C)C		chebi:47622	chebi:47985	chebi:133081		pmid	24684908;	;formula	C24H34O5
chebi:60212				alpha-D-Gal-(1->6)-beta-D-Glc-(1<->2)-Fru		OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16-,17+,18?/m1/s1	alpha-D-Galp-(1->6)-beta-D-Glcp-(1<->2)-Fruf	MUPFEKGTMRGPLJ-FRRCUXBVSA-N	D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-beta-D-glucopyranoside	504.43710	C18H32O16				pmid	19913595;	;formula	C18H32O16
chebi:9136				Shiromodiol diacetate		Shiromodiol diacetate	InChI=1S/C19H30O5/c1-11(2)16-15(22-13(4)20)10-12(3)8-7-9-19(6)18(24-19)17(16)23-14(5)21/h8,11,15-18H,7,9-10H2,1-6H3/b12-8+/t15-,16+,17+,18-,19-/m0/s1	338.439	CC(C)[C@@H]1[C@H](C\\C(C)=C\\CC[C@]2(C)O[C@H]2[C@@H]1OC(C)=O)OC(C)=O	C19H30O5	DRGFRBPYLMWXJS-RUQCQGRMSA-N				cas	20071-58-3	130695-59-9;	;kegg	C09725;	;knapsack	C00003187;	;formula	C19H30O5
chebi:114926				4-amino-6,7-diphenyl-3H-pteridine-2-thione		KVWKYWQHNUYWKX-UHFFFAOYSA-N	331.396	C18H13N5S	InChI=1S/C18H13N5S/c19-16-15-17(23-18(24)22-16)21-14(12-9-5-2-6-10-12)13(20-15)11-7-3-1-4-8-11/h1-10H,(H3,19,21,22,23,24)	C1=CC=C(C=C1)C2=NC3=C(NC(=S)N=C3N=C2C4=CC=CC=C4)N				lincs	LSM-26389;	;formula	C18H13N5S
chebi:129777				3-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-(1-oxo-2-pyridin-4-ylethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile		C29H30N4O2	DPTKBUJKCZTPNA-HPUNYJORSA-N	466.575	C1CCN2[C@@H](CN(C1)C(=O)CC3=CC=NC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	InChI=1S/C29H30N4O2/c30-18-22-4-3-5-25(16-22)23-6-8-24(9-7-23)29-26-19-32(14-1-2-15-33(26)27(29)20-34)28(35)17-21-10-12-31-13-11-21/h3-13,16,26-27,29,34H,1-2,14-15,17,19-20H2/t26-,27-,29+/m0/s1		chebi:18379		lincs	LSM-41328;	;formula	C29H30N4O2
chebi:126327				(6R,7R,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		450.571	DRZNMONMJLUVJV-KYPHJKQUSA-N	C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5CCOCC5	C27H34N2O4	InChI=1S/C27H34N2O4/c30-18-24-26(21-10-8-20(9-11-21)7-6-19-4-2-1-3-5-19)23-16-28(17-25(31)29(23)24)27(32)22-12-14-33-15-13-22/h8-11,19,22-24,26,30H,1-5,12-18H2/t23-,24-,26+/m0/s1				lincs	LSM-37893;	;formula	C27H34N2O4
chebi:84254				N,N-dimethylacetamide		FXHOOIRPVKKKFG-UHFFFAOYSA-N	CN(C)C(C)=O	87.12040	dimethylacetamide	C4H9NO	InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3	N,N-dimethylacetamide		chebi:29347	chebi:22160		wikipedia	Dimethylacetamide;	;kegg	C20339;	;formula	C4H9NO;	;cas	127-19-5;	;reaxys	1737614;	;pmid	25518943
chebi:35055				alpha,alpha'-Diethyl-3,4,4'-stilbenetriol		alpha,alpha'-Diethyl-3,4,4'-stilbenetriol	MOVGOKPAVPTKIV-FOCLMDBBSA-N	3,4,4'-Trihydroxy-alpha,alpha'-diethylstilbene	284.350	(E)-4-[1-Ethyl-2-(4-hydroxyphenyl)-1-butenyl]-1,2-benzenediol	C18H20O3	InChI=1S/C18H20O3/c1-3-15(12-5-8-14(19)9-6-12)16(4-2)13-7-10-17(20)18(21)11-13/h5-11,19-21H,3-4H2,1-2H3/b16-15+	CC\\C(c1ccc(O)cc1)=C(\\CC)c1ccc(O)c(O)c1				cas	71113-07-0;	;kegg	C14740;	;formula	C18H20O3
chebi:97368				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C	488.645	InChI=1S/C25H36N4O4S/c1-6-7-23(30)27-19-8-9-21-20(12-19)25(31)28(4)14-22(32-5)17(2)13-29(18(3)16-33-21)15-24-26-10-11-34-24/h8-12,17-18,22H,6-7,13-16H2,1-5H3,(H,27,30)/t17-,18-,22-/m1/s1	LLNFNSHBDLACGS-JBYIUTFZSA-N	C25H36N4O4S		chebi:24995		lincs	LSM-8747;	;formula	C25H36N4O4S
chebi:79718				6-hydroxy-2'-methoxyflavone		COc1ccccc1-c1cc(=O)c2cc(O)ccc2o1	6-hydroxy-2-(2-methoxyphenyl)-4H-1-benzopyran-4-one	InChI=1S/C16H12O4/c1-19-14-5-3-2-4-11(14)16-9-13(18)12-8-10(17)6-7-15(12)20-16/h2-9,17H,1H3	OOGPSPVFDWHSGX-UHFFFAOYSA-N	268.26410	C16H12O4		chebi:25401		kegg	C15203;	;reaxys	26077;	;formula	C16H12O4
chebi:60265				1-sn-phosphatidyl-L-serine zwitterion		L-1-phosphatidyl-L-serine zwitterion	[NH3+][C@@H](COP(O)(=O)OC[C@H](COC([*])=O)OC([*])=O)C([O-])=O	C8H12NO10PR2	313.15530	D-3-phosphatidyl-L-serine zwitterion				formula	C8H12NO10PR2
chebi:227				(-)-cis-carveol		(1R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol	152.23344	(4R,6R)-p-mentha-1,8-dien-6-ol	C10H16O	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m1/s1	CC(=C)[C@@H]1CC=C(C)[C@H](O)C1	(-)-(4R,6R)-cis-carveol	BAVONGHXFVOKBV-NXEZZACHSA-N		chebi:23046		cas	2102-59-2;	;kegg	C11395;	;formula	C10H16O;	;lipid_maps_instance	LMPR0102090030;	;beilstein	2042973;	;reaxys	2042973
chebi:60573				alpha-D-Kdo-5P-OAll		C11H19O11P	alpha-Kdo-5P-All	CACHEDPMDGQDBC-UEWQFTGXSA-N	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OCC=C)C(O)=O)[C@H](O)CO	358.23570	allyl 3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulopyranosidonic acid	InChI=1S/C11H19O11P/c1-2-3-20-11(10(15)16)4-6(13)9(22-23(17,18)19)8(21-11)7(14)5-12/h2,6-9,12-14H,1,3-5H2,(H,15,16)(H2,17,18,19)/t6-,7-,8-,9-,11-/m1/s1		chebi:63436	chebi:25384		beilstein	4912027;	;pmid	9044290;	;formula	C11H19O11P
chebi:49980		chebi:49979	chebi:33383		ytterbium(3+)		ytterbium, ion(3+)	ytterbium(3+) ion	YTTERBIUM (III) ION	Yb(3+)	ytterbium(3+)	ytterbium(III) cation	AWSFICBXMUKWSK-UHFFFAOYSA-N	InChI=1S/Yb/q+3	[Yb+3]	173.04000	Yb				cas	18923-27-8;	;pdbechem	YB;	;gmelin	16014;	;formula	173.04000	Yb
chebi:113507				4-fluoro-N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		OOPGLCWBUZVAMU-FVJLSDCUSA-N	InChI=1S/C22H32FN5O5S/c1-16-12-27(17(2)14-29)22(30)5-4-10-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,11,16-17,21,29H,4-5,10,12-15H2,1-3H3/t16-,17+,21-/m0/s1	C22H32FN5O5S	497.585	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO		chebi:24995		lincs	LSM-24914;	;formula	C22H32FN5O5S
chebi:112960				5-[2-methyl-1-(phenylmethyl)-6-(trifluoromethyl)-4-pyridinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione		MNGXUGSTRXRLNI-UHFFFAOYSA-N	InChI=1S/C18H14F3N3O2S/c1-10-7-12(14-15(25)22-17(27)23-16(14)26)8-13(18(19,20)21)24(10)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H2,22,23,25,26,27)	393.385	CC1=CC(=C2C(=O)NC(=S)NC2=O)C=C(N1CC3=CC=CC=C3)C(F)(F)F	C18H14F3N3O2S				lincs	LSM-24370;	;formula	C18H14F3N3O2S
chebi:43766				3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)pyrimido[1,2-a]purin-10(3H)-one		C13H14N5O7P	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])nc2c1nc1nc([H])c([H])c([H])n1c2=O	3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)pyrimido[1,2-a]purin-10(3H)-one	VHESJINRMVWRRK-DJLDLDEBSA-N	InChI=1S/C13H14N5O7P/c19-7-4-9(25-8(7)5-24-26(21,22)23)18-6-15-10-11(18)16-13-14-2-1-3-17(13)12(10)20/h1-3,6-9,19H,4-5H2,(H2,21,22,23)/t7-,8+,9+/m0/s1	3-(2-DEOXY-BETA-D-RIBOFURANOSYL)-PYRIDO[5,6-A]-PURINE-10-ONE-5'-MONOPHOSPHATE	383.25352				pdbechem	M1G;	;formula	C13H14N5O7P
chebi:85392				5'-UGGGAAGACA-3'		U-G-G-G-A-A-G-A-C-A	Nc1ccn([C@@H]2O[C@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](CO)O[C@H]([C@@H]%10O)n%10ccc(=O)[nH]c%10=O)O[C@H]([C@@H]9O)n9cnc%10c9nc(N)[nH]c%10=O)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)O[C@H]([C@@H]7O)n7cnc8c7nc(N)[nH]c8=O)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@H]2O)c(=O)n1	3247.02780	C98H120N45O65P9	XUUHXYKJVUNYDZ-ASAJOGCYSA-N	InChI=1S/C98H120N45O65P9/c99-37-1-3-134(97(161)124-37)85-50(149)59(201-209(163,164)181-6-28-47(146)48(147)83(191-28)136-19-116-39-67(100)108-15-112-71(39)136)29(192-85)7-183-211(167,168)202-60-31(194-86(51(60)150)137-20-117-40-68(101)109-16-113-72(40)137)9-185-214(173,174)206-64-34(197-90(55(64)154)141-24-121-44-76(141)127-94(105)131-80(44)158)12-187-213(171,172)204-62-30(193-88(53(62)152)139-22-119-42-70(103)111-18-115-74(42)139)8-184-212(169,170)203-61-32(195-87(52(61)151)138-21-118-41-69(102)110-17-114-73(41)138)10-186-215(175,176)207-65-35(198-91(56(65)155)142-25-122-45-77(142)128-95(106)132-81(45)159)13-189-217(179,180)208-66-36(199-92(57(66)156)143-26-123-46-78(143)129-96(107)133-82(46)160)14-188-216(177,178)205-63-33(196-89(54(63)153)140-23-120-43-75(140)126-93(104)130-79(43)157)11-182-210(165,166)200-58-27(5-144)190-84(49(58)148)135-4-2-38(145)125-98(135)162/h1-4,15-36,47-66,83-92,144,146-156H,5-14H2,(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H2,99,124,161)(H2,100,108,112)(H2,101,109,113)(H2,102,110,114)(H2,103,111,115)(H,125,145,162)(H3,104,126,130,157)(H3,105,127,131,158)(H3,106,128,132,159)(H3,107,129,133,160)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-/m1/s1	UpGpGpGpApApGpApCpA				pmid	8612352;	;formula	C98H120N45O65P9
chebi:111568				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	InChI=1S/C30H34N4O6/c1-19-14-34(20(2)17-35)30(37)24-13-23(32-29(36)22-8-10-31-11-9-22)5-7-25(24)40-28(19)16-33(3)15-21-4-6-26-27(12-21)39-18-38-26/h4-13,19-20,28,35H,14-18H2,1-3H3,(H,32,36)/t19-,20-,28+/m0/s1	C30H34N4O6	VPWIZKHQYUSQSD-URCRQUEMSA-N	546.615				lincs	LSM-22982;	;formula	C30H34N4O6
chebi:110961				4-chloro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H](CCCCO1)C)[C@H](C)CO)C	C31H46ClN3O6S	InChI=1S/C31H46ClN3O6S/c1-6-16-34(5)20-30-22(2)19-35(23(3)21-36)31(37)28-18-26(33-42(38,39)27-13-10-25(32)11-14-27)12-15-29(28)41-24(4)9-7-8-17-40-30/h10-15,18,22-24,30,33,36H,6-9,16-17,19-21H2,1-5H3/t22-,23+,24+,30-/m0/s1	624.234	XCNKIYRWXFRDDY-YTNVWYNJSA-N		chebi:24995		lincs	LSM-22405;	;formula	C31H46ClN3O6S
chebi:75366				N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide		N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide	312.81500	C14H17ClN2O2S	W13	W-13	InChI=1S/C14H17ClN2O2S/c15-14-5-3-4-11-10-12(6-7-13(11)14)20(18,19)17-9-2-1-8-16/h3-7,10,17H,1-2,8-9,16H2	JJQKICOADUKSNS-UHFFFAOYSA-N	NCCCCNS(=O)(=O)c1ccc2c(Cl)cccc2c1		chebi:35358		cas	81705-04-6;	;lincs	LSM-2991;	;reaxys	6227387;	;formula	C14H17ClN2O2S
chebi:40643				N-\{N-[9-(5-O-phosphono-beta-D-ribofuranosyl)purin-6-yl]-N-methylcarbamoyl\}threonine		[H]OC(=O)[C@@]([H])(N([H])C(=O)N(c1nc([H])nc2n(c([H])nc12)[C@]1([H])O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H]	InChI=1S/C16H23N6O11P/c1-6(23)8(15(26)27)20-16(28)21(2)12-9-13(18-4-17-12)22(5-19-9)14-11(25)10(24)7(33-14)3-32-34(29,30)31/h4-8,10-11,14,23-25H,3H2,1-2H3,(H,20,28)(H,26,27)(H2,29,30,31)/t6-,7-,8+,10-,11-,14-/m1/s1	(2S,3R)-2-{[(9-{(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-9H-purin-6-yl)(methyl)carbamoyl]amino}-3-hydroxybutanoic acid (non-preferred name)	VIABIDFODSKCDL-KQSSXJRRSA-N	506.36142	N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)METHYLCARBAMOYL]THREONINE-5'-MONOPHOSPHATE	C16H23N6O11P				pdbechem	AET;	;formula	C16H23N6O11P
chebi:91397				1-[3-[4-amino-3-(4-phenoxyphenyl)-1-pyrazolo[3,4-d]pyrimidinyl]-1-piperidinyl]-2-propen-1-one		C25H24N6O2	InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)	440.498	C=CC(=O)N1CCCC(C1)N2C3=C(C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=NC=N3)N	XYFPWWZEPKGCCK-UHFFFAOYSA-N		chebi:35618		lincs	LSM-1129;	;formula	C25H24N6O2
chebi:68353				poricoic acid A		498.69390	InChI=1S/C31H46O5/c1-18(2)20(5)9-10-21(28(35)36)27-25(32)17-31(8)24-12-11-22(19(3)4)29(6,15-14-26(33)34)23(24)13-16-30(27,31)7/h12-13,18,21-22,25,27,32H,3,5,9-11,14-17H2,1-2,4,6-8H3,(H,33,34)(H,35,36)/t21-,22+,25-,27+,29+,30-,31+/m1/s1	(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid	C31H46O5	CC(C)C(=C)CC[C@H]([C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H](C(C)=C)[C@](C)(CCC(O)=O)C3=CC[C@]12C)C(O)=O	KVAQLXUMUVEKGR-SMFZDKLCSA-N		chebi:35692	chebi:35681		pmid	21250700;	;formula	C31H46O5;	;reaxys	7502353
chebi:28325		chebi:418	chebi:18779		(S)-3-hydroxydecanoyl-CoA		(S)-Hydroxydecanoyl-CoA	S-(3-hydroxydecanoyl)coenzyme A	(S)-3-Hydroxydecanoyl-CoA	CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	coenzyme A S-3-hydroxydecanoate	(S)-3-hydroxydecanoyl-coenzyme A	3-OH 10:0-CoA	3-Hydroxydecanoyl-coenzyme A	C31H54N7O18P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxydecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	HIVSMYZAMUNFKZ-PNPVFPMQSA-N	beta-hydroxydecanoyl coenzyme A	937.78412	InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24+,25+,26-,30+/m0/s1	3-OH C10:0-CoA	beta-hydroxydecanoyl-CoA		chebi:86338		kegg	C05264;	;hmdb	HMDB03938;	;formula	C31H54N7O18P3S;	;cas	79171-49-6;	;pmid	19925642	15513944	2760034;	;metacyc	CPD0-2244
chebi:113636				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-4-isoxazolesulfonamide		576.750	InChI=1S/C29H44N4O6S/c1-19-15-33(20(2)18-34)28(35)14-24-13-25(31-40(36,37)29-21(3)30-39-22(29)4)11-12-26(24)38-27(19)17-32(5)16-23-9-7-6-8-10-23/h11-13,19-20,23,27,31,34H,6-10,14-18H2,1-5H3/t19-,20+,27+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	FITMUQCJUCLPTO-ASHZAFPQSA-N	C29H44N4O6S		chebi:35358		lincs	LSM-25068;	;formula	C29H44N4O6S
chebi:77100				beta-D-Tyvp-(1->3)-beta-D-GalpNAc-OMe		beta-D-Tyv-(1->3)-beta-D-GalNAc-OMe	InChI=1S/C15H27NO9/c1-6-8(19)4-9(20)14(23-6)25-13-11(16-7(2)18)15(22-3)24-10(5-17)12(13)21/h6,8-15,17,19-21H,4-5H2,1-3H3,(H,16,18)/t6-,8+,9+,10-,11-,12+,13-,14+,15-/m1/s1	methyl 2-(acetylamino)-2-deoxy-3-O-(3,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-galactopyranoside	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2O)[C@H]1NC(C)=O	methyl beta-D-tyvelosyl-(1->3)-N-acetyl-beta-D-galactosaminide	ZWJNARURCMXMTQ-JRXGZDSXSA-N	methyl 3,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranoside	methyl 2-acetamido-2-deoxy-3-O-(3,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-galactopyranoside	C15H27NO9	365.37620				pmid	24239604;	;formula	C15H27NO9;	;reaxys	9436244
chebi:84835				1-hexadecanoyl-2-(7Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine		717.99640	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCC\\C=C/CCCCCCCCCC	C39H76NO8P	InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,37H,3-19,21,23-36,40H2,1-2H3,(H,43,44)/b22-20-/t37-/m1/s1	PE(16:0/18:1)	DJFPPOZEZQGHHJ-QGBSNROPSA-N	(19R)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda(5)-phosphapentacosan-19-yl (7Z)-octadec-7-enoate	PE(16:0/18:1(7Z))		chebi:64674		formula	C39H76NO8P;	;lipid_maps_instance	LMGP02010311
chebi:38953				(+)-chimonanthine		HOYXPMHLHJOGHD-CZYKHXBRSA-N	InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21+,22+/m1/s1	346.46880	C22H26N4	[H][C@]12Nc3ccccc3[C@]1(CCN2C)[C@]12CCN(C)[C@@]1([H])Nc1ccccc21	(3aR,3a'R,8aR,8a'R)-1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole		chebi:38955		beilstein	5142889	578995;	;formula	C22H26N4
chebi:93411				N-(1,3-benzodioxol-5-ylmethyl)-6-(3-pyridinyl)-4-quinazolinamine		GKAKYTNTGYXYLB-UHFFFAOYSA-N	InChI=1S/C21H16N4O2/c1-2-16(11-22-7-1)15-4-5-18-17(9-15)21(25-12-24-18)23-10-14-3-6-19-20(8-14)27-13-26-19/h1-9,11-12H,10,13H2,(H,23,24,25)	C21H16N4O2	C1OC2=C(O1)C=C(C=C2)CNC3=NC=NC4=C3C=C(C=C4)C5=CN=CC=C5	356.378				lincs	LSM-3802;	;formula	C21H16N4O2
chebi:112591				1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)[C@@H](C)CO	C28H43N7O4	541.687	WJAIMBKFVIKGAD-TVZXLZGTSA-N	InChI=1S/C28H43N7O4/c1-21-17-34(22(2)19-36)27(37)8-7-15-35-25(16-29-31-35)20-39-26(21)18-32(3)28(38)30-23-9-11-24(12-10-23)33-13-5-4-6-14-33/h9-12,16,21-22,26,36H,4-8,13-15,17-20H2,1-3H3,(H,30,38)/t21-,22+,26-/m1/s1		chebi:24995		lincs	LSM-24001;	;formula	C28H43N7O4
chebi:99641				LSM-11020		InChI=1S/C32H38N2O5/c1-22-18-34(23(2)20-35)31(36)28-17-11-10-16-27(28)26-15-9-8-14-25(26)21-39-29(22)19-33(3)32(37)30(38-4)24-12-6-5-7-13-24/h5-17,22-23,29-30,35H,18-21H2,1-4H3/t22-,23-,29+,30+/m1/s1	DVGPQCDULGSEFB-RXSSUGHMSA-N	530.656	C32H38N2O5	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H](C4=CC=CC=C4)OC)[C@H](C)CO		chebi:22160		lincs	LSM-11020;	;formula	C32H38N2O5
chebi:128488				(1S,2aR,8bR)-4-[cyclobutyl(oxo)methyl]-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		C20H27N3O3	InChI=1S/C20H27N3O3/c1-2-10-21-20(26)23-16-11-22(19(25)13-6-5-7-13)15-9-4-3-8-14(15)18(16)17(23)12-24/h3-4,8-9,13,16-18,24H,2,5-7,10-12H2,1H3,(H,21,26)/t16-,17+,18+/m0/s1	CCCNC(=O)N1[C@H]2CN(C3=CC=CC=C3[C@H]2[C@H]1CO)C(=O)C4CCC4	BTEIESVCZNJFAA-RCCFBDPRSA-N	357.447				lincs	LSM-40042;	;formula	C20H27N3O3
chebi:100344				[(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone		CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C#CCN(C)C)C(=O)N4CCN(CC4)C	551.745	InChI=1S/C30H41N5O3S/c1-30(2,3)39(38)35-21-24-20-25(29(37)34-16-14-33(6)15-17-34)31-28(27(24)26(35)12-18-36)23-11-7-9-22(19-23)10-8-13-32(4)5/h7,9,11,19-20,26,36H,12-18,21H2,1-6H3/t26-,39?/m1/s1	QCNBEPOSGGBTKG-ZFPLWWAGSA-N	C30H41N5O3S				lincs	LSM-11719;	;formula	C30H41N5O3S
chebi:59274				methyl L-xylopyranoside		ZBDGHWFPLXXWRD-AMVSKUEXSA-N	methyl L-xyloside	164.15650	InChI=1S/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4+,5-,6?/m0/s1	COC1OC[C@H](O)[C@@H](O)[C@@H]1O	methyl L-xylopyranoside	C6H12O5				pmid	7496145;	;formula	C6H12O5
chebi:37695				aldehydo-D-gulose		InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m0/s1	GZCGUPFRVQAUEE-FSIIMWSLSA-N	180.15588	aldehydo-D-gulose	C6H12O6	[H]C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal		chebi:37703	chebi:27611		beilstein	1724627;	;drugbank	DB01914;	;formula	C6H12O6
chebi:97565				N-[(5R,6R,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzenesulfonamide		InChI=1S/C31H38FN3O6S/c1-21-17-35(18-23-9-6-7-12-28(23)32)22(2)20-41-29-15-24(13-14-27(29)31(36)34(3)19-30(21)40-5)33-42(37,38)26-11-8-10-25(16-26)39-4/h6-16,21-22,30,33H,17-20H2,1-5H3/t21-,22+,30+/m1/s1	C31H38FN3O6S	599.716	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=C4F	WUHLCXCEWBJVDE-DGIFUFQNSA-N		chebi:24995		lincs	LSM-8944;	;formula	C31H38FN3O6S
chebi:59004				6-formamidopenicillanic acid		(2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	244.26800	MDQGTDMBVJCTBN-JCGDXUMPSA-N	6beta-formylaminopenicillanic acid	6-formamido-2,2-dimethylpenam-3alpha-carboxylic acid	[H]C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H]	C9H12N2O4S	InChI=1S/C9H12N2O4S/c1-9(2)5(8(14)15)11-6(13)4(10-3-12)7(11)16-9/h3-5,7H,1-2H3,(H,10,12)(H,14,15)/t4-,5+,7-/m1/s1		chebi:25865		beilstein	1218301;	;cas	64527-04-4;	;reaxys	1218301;	;formula	C9H12N2O4S;	;pmid	6166603	41925
chebi:94888				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		521.653	InChI=1S/C24H31N3O6S2/c1-15-12-27(16(2)14-28)24(30)18-6-4-7-19(25-23(29)17-9-10-17)22(18)33-20(15)13-26(3)35(31,32)21-8-5-11-34-21/h4-8,11,15-17,20,28H,9-10,12-14H2,1-3H3,(H,25,29)/t15-,16+,20-/m0/s1	C24H31N3O6S2	SZINXIIPKDLEBK-YRNRMSPPSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CS4)[C@H](C)CO				lincs	LSM-6107;	;formula	C24H31N3O6S2
chebi:17368		chebi:5841	chebi:14431	chebi:43237	chebi:24762		hypoxanthine		6(1H)-purinone	Hyp	Purine-6-ol	6-oxopurine	Hypoxanthine	InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)	hypoxanthine	136.11162	purin-6(1H)-one	O=c1[nH]cnc2nc[nH]c12	C5H4N4O	1,7-dihydro-6H-purin-6-one	FDGQSTZJBFJUBT-UHFFFAOYSA-N	HYPOXANTHINE	9H-purin-6(1H)-one				wikipedia	Hypoxanthine;	;pdbechem	HPA;	;ecmdb	ECMDB00157;	;formula	C5H4N4O;	;beilstein	5811;	;metacyc	HYPOXANTHINE;	;ymdb	YMDB00555;	;reaxys	5811;	;cas	68-94-0;	;kegg	C00262;	;hmdb	HMDB00157;	;knapsack	C00001502;	;gmelin	464558;	;drugbank	DB04076;	;pmid	14253484	22735334	23670363	23400363
chebi:76032				7(1)-hydroxychlorophyll a		7(1)-Hydroxychlorophyll a	QGHLDVDZKNSEFX-VBYMZDBQSA-M	CCC1=C(CO)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31	7-Hydroxymethylchlorophyll a	C55H72MgN4O6	909.48840	InChI=1S/C55H73N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-29,31-33,36,40,51,60H,1,13-24,26,30H2,2-11H3,(H-,56,57,58,59,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1	[methyl (3S,4S,21R)-14-ethyl-13-(hydroxymethyl)-4,8,18-trimethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-9-vinylphorbine-21-carboxylatato(2-)-kappa(4)N(23),N(24),N(25),N(26)]magnesium		chebi:25248		kegg	C18151;	;metacyc	CPD-7016;	;formula	C55H72MgN4O6
chebi:128690				1-[[(3R,9S,10S)-16-(benzenesulfonamido)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C35H45FN4O7S	684.820	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-48(44,45)30-11-6-5-7-12-30)17-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)35(43)37-28-15-13-27(36)14-16-28/h5-7,11-18,20,24-26,33,38,41H,8-10,19,21-23H2,1-4H3,(H,37,43)/t24-,25-,26+,33+/m0/s1	NWAOHTRJRZZISF-GMNHBYEWSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F		chebi:24995		lincs	LSM-40244;	;formula	C35H45FN4O7S
chebi:77229				(11Z,14Z,17Z,20Z)-hexacosatetraenoate		InChI=1S/C26H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-25H2,1H3,(H,27,28)/p-1/b7-6-,10-9-,13-12-,16-15-	ICYODDOZZLYLIV-DOFZRALJSA-M	(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate	C26:4(omega-6)(1-)	387.61900	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC([O-])=O	C26H43O2	all-cis-hexacosa-11,14,17,20-tetraenoate	(11Z,14Z,17Z,20Z)-hexacosatetraenoate		chebi:76567	chebi:58950	chebi:78054		formula	C26H43O2
chebi:77340				beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN		C[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O)O[C@@H]2C(N)=O)[C@H](O)[C@@H](O)[C@@H]1NC=O	beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN	C15H25N3O10	4,6-dideoxy-4-formamido-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranuronamide	407.37310	UQCCLACRXMIWFQ-KEQPFFDBSA-N	4,6-dideoxy-4-formamido-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamide	4-deoxy-4-formamido-beta-D-quinovopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranuronamide	InChI=1S/C15H25N3O10/c1-4-6(17-3-19)8(21)10(23)15(26-4)28-11-9(22)7(18-5(2)20)14(25)27-12(11)13(16)24/h3-4,6-12,14-15,21-23,25H,1-2H3,(H2,16,24)(H,17,19)(H,18,20)/t4-,6-,7-,8+,9-,10-,11-,12+,14+,15+/m1/s1				pmid	24351753;	;formula	C15H25N3O10
chebi:104642				1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C30H44N4O5	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C	540.695	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h6-8,12-15,17,21-23,28,35H,9-11,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22-,23-,28-/m0/s1	OWRRZEUGKXIWTQ-AMZZYFJHSA-N		chebi:24995		lincs	LSM-16005;	;formula	C30H44N4O5
chebi:66780				Protoxylocarpin A		530.73580	SXUJYCUCLFTRKW-CPFPZXGTSA-N	InChI=1S/C32H50O6/c1-9-37-27-18(16-20(38-27)26(35)29(4,5)36)19-10-11-21-30(19,6)14-12-22-31(7)15-13-24(33)28(2,3)23(31)17-25(34)32(21,22)8/h11,13,15,18-20,22-23,25-27,34-36H,9-10,12,14,16-17H2,1-8H3/t18-,19-,20+,22+,23-,25+,26+,27+,30-,31+,32-/m0/s1	(5R,7R,8R,9R,10R,13S,17S)-17-((2R,3S,5R)-5-((1R)-1,2-dihydroxy-2-methylpropyl)-2-ethoxytetrahydrofuran-3-yl)-4,5,6,7,8,9,10,11,12,13,16,17-dodecahydro-7-hydroxy-4,4,8,10,13-pentamethyl-3H-cyclopenta[a]phenanthren-3-one	C32H50O6	[H][C@@]1(C[C@]([H])([C@H](OCC)O1)[C@]1([H])CC=C2[C@@]1(C)CC[C@@]1([H])[C@@]2(C)[C@H](O)C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)[C@@H](O)C(C)(C)O				formula	C32H50O6
chebi:71146				N-heptacosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		C50H99NO9	InChI=1S/C50H99NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-45(54)51-42(40-59-50-49(58)48(57)47(56)44(39-52)60-50)46(55)43(53)37-34-31-28-26-25-27-30-33-36-41(2)3/h41-44,46-50,52-53,55-58H,4-40H2,1-3H3,(H,51,54)/t42-,43+,44+,46-,47+,48-,49+,50+/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	858.32240	NFELQSVTZDRLEX-HUOQMGBQSA-N	1-O-beta-D-glucosyl-N-heptacosanoyl-4-hydroxy-15-methylhexadecasphinganine		chebi:70814		formula	C50H99NO9
chebi:71486				alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-DManp-(1->6)]-alpha-D-Manp		OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-DMan-(1->6)]-alpha-D-Man	C30H52O26	Mana1-2Mana1-2Mana1-6(Mana1-3)Mana	828.71830	HCIWCWOPTMVBAA-PUZWDJLTSA-N	alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannose	alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranose	Manalpha1-3(Manalpha1-2Manalpha1-2Manalpha1-6)Manalpha	InChI=1S/C30H52O26/c31-1-6-11(35)16(40)20(44)27(50-6)54-23-15(39)10(49-26(47)22(23)46)5-48-29-24(18(42)13(37)8(3-33)52-29)56-30-25(19(43)14(38)9(4-34)53-30)55-28-21(45)17(41)12(36)7(2-32)51-28/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29+,30-/m1/s1				pmid	19443021	25568069;	;formula	C30H52O26
chebi:88555				1-(3-Methylbutyl)-cyclopentene		CC(C)CCC1=CCCC1	C10H18	LDBWEVZRYRUOOH-UHFFFAOYSA-N	1-(3-methylbutyl)cyclopent-1-ene	138.250	InChI=1S/C10H18/c1-9(2)7-8-10-5-3-4-6-10/h5,9H,3-4,6-8H2,1-2H3				hmdb	HMDB61800;	;pmid	24421258;	;formula	C10H18
chebi:118431				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3-oxanyl]cyclopropanecarboxamide		C18H25N3O4	C1C[C@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC=NC=C2)CO)NC(=O)C3CC3	InChI=1S/C18H25N3O4/c22-11-16-15(21-18(24)13-1-2-13)4-3-14(25-16)9-17(23)20-10-12-5-7-19-8-6-12/h5-8,13-16,22H,1-4,9-11H2,(H,20,23)(H,21,24)/t14-,15+,16-/m0/s1	347.409	JWFDGUDYVUNEGC-XHSDSOJGSA-N				lincs	LSM-29880;	;formula	C18H25N3O4
chebi:105825				2-(4-methoxyphenyl)-N'-(1,2,4-triazol-4-yl)ethanimidamide		WXJXVAKYIPZGJD-UHFFFAOYSA-N	C11H13N5O	231.254	COC1=CC=C(C=C1)CC(=NN2C=NN=C2)N	InChI=1S/C11H13N5O/c1-17-10-4-2-9(3-5-10)6-11(12)15-16-7-13-14-8-16/h2-5,7-8H,6H2,1H3,(H2,12,15)		chebi:51683		lincs	LSM-17186;	;formula	C11H13N5O
chebi:88898				TG(18:2(9Z,12Z)/18:0/18:3(9Z,12Z,15Z))[iso6]		C57H100O6	Tracylglycerol(54:5)	TG(54:5)	TG(18:2n6/18:0/18:3n3)	TG(18:2/18:0/18:3)	TAG(18:2n6/18:0/18:3n3)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O	TAG(18:2/18:0/18:3)	(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	Tracylglycerol(18:2/18:0/18:3)	TG(18:2w6/18:0/18:3w3)	TAG(54:5)	InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-26,28-29,54H,4-6,8-9,11-15,18,21-24,27,30-53H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-/t54-/m0/s1	TAG(18:2w6/18:0/18:3w3)	1-Linoleoyl-2-stearoyl-3-alpha-linolenoyl-glycerol	881.402	RRAQCLWYZXSZBE-ATHBHBQWSA-N	Tracylglycerol(18:2w6/18:0/18:3w3)	Triacylglycerol	Triglyceride	Tracylglycerol(18:2n6/18:0/18:3n3)	1-Linoleoyl-2-stearoyl-3-a-linolenoyl-glycerol		chebi:17855		hmdb	HMDB10477;	;pmid	20671299;	;formula	C57H100O6
chebi:86848				lignin cw compound-3034		InChI=1S/C17H16O5/c1-20-15-5-3-4-6-16(15)22-13(11-18)9-12-7-8-14(19)17(10-12)21-2/h3-11,19H,1-2H3/b13-9-	C17H16O5	BFNVOQPVGCQUBU-LCYFTJDESA-N	COC1=CC=CC=C1O/C(=C\\C=2C=CC(=C(C2)OC)O)/C=O	300.099773612		chebi:51683		formula	C17H16O5
chebi:17881		chebi:2028	chebi:20542	chebi:12106		5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one		5-Amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone	5-amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone	RXGRVLKXOCEHND-HTNNJDHISA-N	6-(4-amino-5-chloro-6-oxopyridazin-1(6H)-yl)-5-hydroxy-6-oxohexa-2,4-dienoic acid	285.64044	Nc1cnn(C(=O)C(\\O)=C\\C=C\\C(O)=O)c(=O)c1Cl	InChI=1S/C10H8ClN3O5/c11-8-5(12)4-13-14(10(8)19)9(18)6(15)2-1-3-7(16)17/h1-4,15H,12H2,(H,16,17)/b3-1+,6-2-	C10H8ClN3O5				kegg	C05155;	;formula	C10H8ClN3O5
chebi:32836				L-serinate		L-serine anion	(2S)-2-amino-3-hydroxypropanoate	104.08468	L-serinate	InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/t2-/m0/s1	N[C@@H](CO)C([O-])=O	C3H6NO3	MTCFGRXMJLQNBG-REOHCLBHSA-M		chebi:59814	chebi:32845		beilstein	4372751;	;gmelin	324693;	;formula	C3H6NO3
chebi:109409				3-(tert-butylsulfamoyl)-4-phenyl-5-(trifluoromethyl)-2-thiophenecarboxylic acid methyl ester		421.457	IUTYZZXGSSUDQE-UHFFFAOYSA-N	C17H18F3NO4S2	CC(C)(C)NS(=O)(=O)C1=C(SC(=C1C2=CC=CC=C2)C(F)(F)F)C(=O)OC	InChI=1S/C17H18F3NO4S2/c1-16(2,3)21-27(23,24)13-11(10-8-6-5-7-9-10)14(17(18,19)20)26-12(13)15(22)25-4/h5-9,21H,1-4H3		chebi:48436		lincs	LSM-20807;	;formula	C17H18F3NO4S2
chebi:40262				7-pyridin-2-yl-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine		C20H19N5O3	YENZSPIOXMNEFF-UHFFFAOYSA-N	377.39676	InChI=1S/C20H19N5O3/c1-26-15-10-14(11-16(27-2)18(15)28-3)23-20-22-12-13-7-9-25(19(13)24-20)17-6-4-5-8-21-17/h4-12H,1-3H3,(H,22,23,24)	[H]N(c1nc([H])c2c([H])c([H])n(-c3nc([H])c([H])c([H])c3[H])c2n1)c1c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c1[H]	7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-2-AMINE	7-pyridin-2-yl-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine				pdbechem	7PY;	;formula	C20H19N5O3
chebi:113741				1-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea		InChI=1S/C32H46N4O5/c1-22-18-36(23(2)21-37)31(38)17-25-16-27(34-32(39)33-26-10-13-28(40-4)14-11-26)12-15-29(25)41-30(22)20-35(3)19-24-8-6-5-7-9-24/h10-16,22-24,30,37H,5-9,17-21H2,1-4H3,(H2,33,34,39)/t22-,23-,30+/m1/s1	C32H46N4O5	QTHBIZIZCLMCFV-JWUQWVJQSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	566.733				lincs	LSM-25173;	;formula	C32H46N4O5
chebi:109458				6-amino-5-cyano-4-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide		YAAPJKWMAGHGGK-UHFFFAOYSA-N	290.318	InChI=1S/C13H11FN4OS/c14-8-4-2-1-3-6(8)9-7(5-15)11(16)18-13(20)10(9)12(17)19/h1-4,9-10H,16H2,(H2,17,19)(H,18,20)	C13H11FN4OS	C1=CC=C(C(=C1)C2C(C(=S)NC(=C2C#N)N)C(=O)N)F				lincs	LSM-20855;	;formula	C13H11FN4OS
chebi:94999				5-[3-(dimethylamino)propylamino]-3,10-dimethylpyrimido[4,5-b]quinoline-2,4-dione		InChI=1S/C18H23N5O2/c1-21(2)11-7-10-19-15-12-8-5-6-9-13(12)22(3)16-14(15)17(24)23(4)18(25)20-16/h5-6,8-9,19H,7,10-11H2,1-4H3	CN1C2=CC=CC=C2C(=C3C1=NC(=O)N(C3=O)C)NCCCN(C)C	C18H23N5O2	LNRUPMPQQGPSQT-UHFFFAOYSA-N	341.408				lincs	LSM-6225;	;formula	C18H23N5O2
chebi:606565		chebi:24594		N-benzoylglycinate		(benzoylamino)acetate	N-benzoylglycine	hippurate	[O-]C(=O)CNC(=O)c1ccccc1	N-benzoylglycinate anion	N-benzoylglycinate(1-)	C9H8NO3	InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/p-1	QIAFMBKCNZACKA-UHFFFAOYSA-M	178.16470	2-benzamidoacetate		chebi:132966		formula	C9H8NO3;	;gmelin	329632;	;beilstein	3610359;	;metacyc	CPD-425;	;pmid	22153801;	;reaxys	3610359
chebi:130166				(1S)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-phenyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		KBIWILBYYQSWIL-RUZDIDTESA-N	InChI=1S/C29H36N4O3/c1-31-24-14-22(36-2)12-13-23(24)26-27(31)25(16-34)32(15-20-8-6-7-9-20)17-29(26)18-33(19-29)28(35)30-21-10-4-3-5-11-21/h3-5,10-14,20,25,34H,6-9,15-19H2,1-2H3,(H,30,35)/t25-/m1/s1	488.622	C29H36N4O3	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)NC5=CC=CC=C5)CC6CCCC6)CO				lincs	LSM-41716;	;formula	C29H36N4O3
chebi:115405				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-[(1-methyl-4-imidazolyl)sulfonyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C25H37N5O6S/c1-7-8-23(31)27-19-9-10-20-21(11-19)36-15-18(3)30(37(33,34)24-14-28(4)16-26-24)12-17(2)22(35-6)13-29(5)25(20)32/h9-11,14,16-18,22H,7-8,12-13,15H2,1-6H3,(H,27,31)/t17-,18+,22-/m0/s1	C25H37N5O6S	YAZPLJHKVLFFGT-SVMVAKDDSA-N	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)S(=O)(=O)C3=CN(C=N3)C)C)OC)C	535.658		chebi:24995		lincs	LSM-26862;	;formula	C25H37N5O6S
chebi:3805				Codonopsine		COc1ccc(cc1OC)[C@@H]1[C@@H](O)[C@H](O)[C@@H](C)N1C	InChI=1S/C14H21NO4/c1-8-13(16)14(17)12(15(8)2)9-5-6-10(18-3)11(7-9)19-4/h5-8,12-14,16-17H,1-4H3/t8-,12-,13-,14-/m1/s1	267.321	C14H21NO4	WCNPJVPXLWJQIR-HKSFMPNISA-N	Codonopsine				cas	26989-20-8;	;kegg	C10137;	;knapsack	C00002029;	;formula	C14H21NO4
chebi:95441				N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide		CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6	C34H36F2N4O5	InChI=1S/C34H36F2N4O5/c1-39-29-11-9-25(17-32(41)37-24-13-14-40(19-24)18-21-5-3-2-4-6-21)45-31(29)20-44-30-12-8-23(16-26(30)34(39)43)38-33(42)22-7-10-27(35)28(36)15-22/h2-8,10,12,15-16,24-25,29,31H,9,11,13-14,17-20H2,1H3,(H,37,41)(H,38,42)/t24-,25+,29+,31+/m1/s1	618.672	UWMJOJNRDSZDAZ-ZREQJXQJSA-N				lincs	LSM-6820;	;formula	C34H36F2N4O5
chebi:122320				N-[2-[(2S,5R,6R)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyridin-4-ylacetamide		C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)CC2=CC=NC=C2)CO)NS(=O)(=O)C3=CC=CC=C3Cl	InChI=1S/C21H26ClN3O5S/c22-17-3-1-2-4-20(17)31(28,29)25-18-6-5-16(30-19(18)14-26)9-12-24-21(27)13-15-7-10-23-11-8-15/h1-4,7-8,10-11,16,18-19,25-26H,5-6,9,12-14H2,(H,24,27)/t16-,18+,19-/m0/s1	TUNGNDZZYYVKEI-UHOSZYNNSA-N	C21H26ClN3O5S	467.968				lincs	LSM-33763;	;formula	C21H26ClN3O5S
chebi:79858				17beta-Amino-5alpha-androstan-11beta-ol		InChI=1S/C19H33NO/c1-18-10-4-3-5-12(18)6-7-13-14-8-9-16(20)19(14,2)11-15(21)17(13)18/h12-17,21H,3-11,20H2,1-2H3/t12-,13+,14+,15+,16+,17-,18+,19+/m1/s1	OMKYOYBEVIPBMI-YISWTCPOSA-N	291.47140	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2N	C19H33NO				kegg	C15356;	;formula	C19H33NO
chebi:112696				5-[[(4-methoxyphenyl)methoxyamino]methylidene]-6-methylpyrimidine-2,4-dione		QOTGFHAYPXIOHQ-UHFFFAOYSA-N	289.287	InChI=1S/C14H15N3O4/c1-9-12(13(18)17-14(19)16-9)7-15-21-8-10-3-5-11(20-2)6-4-10/h3-7,15H,8H2,1-2H3,(H,17,18,19)	CC1=NC(=O)NC(=O)C1=CNOCC2=CC=C(C=C2)OC	C14H15N3O4		chebi:51683		lincs	LSM-24106;	;formula	C14H15N3O4
chebi:87650				methyl green(2+)		387.55920	CKTYULMXIIQZGG-UHFFFAOYSA-N	(4-{[4-(dimethylamino)phenyl][4-(trimethylazaniumyl)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)(dimethyl)ammonium	methyl green cation	CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)[N+](C)(C)C	C26H33N3	InChI=1S/C26H33N3/c1-27(2)23-14-8-20(9-15-23)26(21-10-16-24(17-11-21)28(3)4)22-12-18-25(19-13-22)29(5,6)7/h8-19H,1-7H3/q+2		chebi:35267		reaxys	3914106;	;formula	C26H33N3
chebi:114107				(2S)-2-[(4S,5S)-8-(2-methoxyphenyl)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	532.694	XVNXZMOLFFKQAU-NOMHHCBYSA-N	C28H40N2O6S	InChI=1S/C28H40N2O6S/c1-20-16-30(21(2)19-31)37(32,33)28-10-9-23(24-7-5-6-8-25(24)34-4)15-26(28)36-27(20)18-29(3)17-22-11-13-35-14-12-22/h5-10,15,20-22,27,31H,11-14,16-19H2,1-4H3/t20-,21-,27+/m0/s1		chebi:51683		lincs	LSM-25539;	;formula	C28H40N2O6S
chebi:98559				N-[(2S,3R,6R)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide		InChI=1S/C21H27FN2O6S2/c22-17-6-9-19(10-7-17)32(28,29)24-20-11-8-18(30-21(20)14-25)12-13-23-31(26,27)15-16-4-2-1-3-5-16/h1-7,9-10,18,20-21,23-25H,8,11-15H2/t18-,20-,21-/m1/s1	486.580	C1C[C@H]([C@H](O[C@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	ZTKNNPSVJPUDLJ-HMXCVIKNSA-N	C21H27FN2O6S2				lincs	LSM-9938;	;formula	C21H27FN2O6S2
chebi:66034				7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-4E-heptene-3-one		(4E)-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one	310.38690	NOHMOWQGVDSLNY-UXBLZVDNSA-N	InChI=1S/C20H22O3/c1-23-20-15-17(12-14-19(20)22)9-5-6-10-18(21)13-11-16-7-3-2-4-8-16/h2-4,6-8,10,12,14-15,22H,5,9,11,13H2,1H3/b10-6+	C20H22O3	COc1cc(CC\\C=C\\C(=O)CCc2ccccc2)ccc1O		chebi:51689	chebi:25235		cas	79559-60-7;	;pmid	18484537;	;formula	C20H22O3;	;reaxys	5445787
chebi:85459				O-(hydroxyhexadecanoyl)-L-carnitine		C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O	415.6071	C23H45NO5	O-hydroxyhexadecanoyl-(R)-carnitines	O-hydroxyhexadecanoyl-(R)-carnitine	O-(hydroxyhexadecanoyl)-L-carnitines		chebi:75659	chebi:86030		formula	C23H45NO5
chebi:109645				2-furancarboxylic acid (2-acetyl-1-benzothiophen-3-yl) ester		InChI=1S/C15H10O4S/c1-9(16)14-13(10-5-2-3-7-12(10)20-14)19-15(17)11-6-4-8-18-11/h2-8H,1H3	286.304	C15H10O4S	MYLXADGEQWLSJF-UHFFFAOYSA-N	CC(=O)C1=C(C2=CC=CC=C2S1)OC(=O)C3=CC=CO3		chebi:33308		lincs	LSM-21073;	;formula	C15H10O4S
chebi:27402		chebi:18752	chebi:397		(S)-3-hydroxypalmitoyl-CoA		C37H66N7O18P3S	DEHLMTDDPWDRDR-BCIKBWLNSA-N	(S)-3-hydroxypalmitoyl-coenzyme A	1021.94360	InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t25-,26+,30+,31+,32-,36+/m0/s1	CCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(S)-3-hydroxyhexadecanoyl-coenzyme A	(S)-3-Hydroxyhexadecanoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:33184	chebi:20060	chebi:85348		kegg	C05258;	;formula	C37H66N7O18P3S
chebi:20712				6-deoxocastasterone		InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1	VXBLCLVRWCLEOX-BFYSZXNBSA-N	(22R,23R)-5alpha-campestane-2alpha,3alpha,22,23-tetraol	450.69420	[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C[C@@H](O)[C@@H](O)C2	C28H50O4		chebi:36835		kegg	C15802;	;formula	C28H50O4;	;lipid_maps_instance	LMST01030127;	;beilstein	5097016;	;metacyc	CPD-723;	;pmid	14502988	9927639;	;knapsack	C00000199;	;reaxys	5097016
chebi:86386				3-mercaptopropionate		[O-]C(=O)CCS	DKIDEFUBRARXTE-UHFFFAOYSA-M	C3H5O2S	105.13600	InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)/p-1	3-sulfanylpropanoate		chebi:78113		formula	C3H5O2S
chebi:24796				indolylmethylglucosinolate		indolylmethylglucosinolate	indolylmethyl glucosinolate	C16H20N2O9S2	indolyl glucosinolate	indolylmethylglucosinolates	indolylglucosinolate	C1=CC=C2C(=C1)C(C/C(=N\\OS(O)(=O)=O)/S[C@]3([C@]([C@@]([C@]([C@](CO)([H])O3)([H])O)([H])O)([H])O)[H])=CN2	InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+/t11-,13-,14+,15-,16+/m1/s1	448.471	indole glucosinolates	DNDNWOWHUWNBCK-NMIPTCLMSA-N		chebi:24279		formula	C16H20N2O9S2
chebi:29752				arsenide(3-)		arsenide	InChI=1S/As/q-3	As	74.92160	PVBJMPGOALGYQS-UHFFFAOYSA-N	As(3-)	[As-3]	arsenide(3-)	arsanetriide		chebi:35827		gmelin	40562;	;formula	As
chebi:63015				alpha-D-Galp-(1->4)-beta-D-Galp-O(CH2)2S(CH2)2CO2Me		alpha-D-Galp-(1->4)-beta-D-Galp-O-CETE	2-(2-methoxycarbonylethylthio)ethyl alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranoside	C18H32O13S	COC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	alpha-D-Gal-(1->4)-beta-D-Gal-O-CETE	2-(2-methoxycarbonylethylthio)ethyl 4-O-(alpha-D-galactopyranosyl)-beta-D-galactopyranoside	WUKMGDDIIPRPIT-IUFQMOGLSA-N	methyl 3-[(2-{[alpha-D-galactosyl-(1->4)-beta-D-galactosyl]oxy}ethyl)sulfanyl]propanoate	488.50400	alpha-D-Gal-(1->4)-beta-D-Gal-O(CH2)2S(CH2)2CO2Me	InChI=1S/C18H32O13S/c1-27-10(21)2-4-32-5-3-28-17-15(26)13(24)16(9(7-20)30-17)31-18-14(25)12(23)11(22)8(6-19)29-18/h8-9,11-20,22-26H,2-7H2,1H3/t8-,9-,11+,12+,13-,14-,15-,16+,17-,18-/m1/s1	methyl 3-[(2-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl]oxy}ethyl)sulfanyl]propanoate	Galalpha1-4Galbeta-O-CETE		chebi:37696	chebi:22327	chebi:25248		pmid	2456994;	;formula	C18H32O13S;	;reaxys	5660241
chebi:80608				6-Thiourate		O=c1[nH]c2[nH]c(=O)[nH]c(=S)c2[nH]1	InChI=1S/C5H4N4O2S/c10-4-6-1-2(7-4)8-5(11)9-3(1)12/h(H4,6,7,8,9,10,11,12)	6-Thiouric acid	SXHQUGJSTGOXMD-UHFFFAOYSA-N	C5H4N4O2S	184.17600				cas	2002-60-0;	;kegg	C16613;	;formula	C5H4N4O2S
chebi:3361				Cannabisativine		InChI=1S/C21H39N3O3/c1-2-3-4-11-19(25)21(27)18-10-7-9-17-16-20(26)23-14-6-5-12-22-13-8-15-24(17)18/h7,10,17-19,21-22,25,27H,2-6,8-9,11-16H2,1H3,(H,23,26)/t17-,18-,19+,21-/m0/s1	C21H39N3O3	381.553	CCCCC[C@@H](O)[C@@H](O)[C@@H]1C=CC[C@H]2CC(=O)NCCCCNCCCN12	KZZKPJBKEJKNAK-HUUJSLGLSA-N	Cannabisativine		chebi:24995		cas	57682-64-1;	;kegg	C10576;	;knapsack	C00002320;	;formula	C21H39N3O3
chebi:46067				O-(7-amino-1,3-dihydro-2,1,3-benzoxadiazol-4-yl)-L-tyrosine		InChI=1S/C15H16N4O4/c16-10-5-6-12(14-13(10)18-23-19-14)22-9-3-1-8(2-4-9)7-11(17)15(20)21/h1-6,11,18-19H,7,16-17H2,(H,20,21)/t11-/m0/s1	ZNGSFCGILGYFIU-NSHDSACASA-N	[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])c1c([H])c([H])c(Oc2c([H])c([H])c(N([H])[H])c3N([H])ON([H])c23)c([H])c1[H]	C15H16N4O4	O-(7-amino-1,3-dihydro-2,1,3-benzoxadiazol-4-yl)-L-tyrosine	AMINOBENZOFURAZAN-O-TYROSINE	316.31210				pdbechem	TYN;	;formula	C15H16N4O4
chebi:123163				2-(1,3-benzodioxol-5-yl)-5-[[2-(4-methoxyphenyl)-4,5-dihydrothiazol-5-yl]methylthio]-1,3,4-oxadiazole		427.500	InChI=1S/C20H17N3O4S2/c1-24-14-5-2-12(3-6-14)19-21-9-15(29-19)10-28-20-23-22-18(27-20)13-4-7-16-17(8-13)26-11-25-16/h2-8,15H,9-11H2,1H3	COC1=CC=C(C=C1)C2=NCC(S2)CSC3=NN=C(O3)C4=CC5=C(C=C4)OCO5	C20H17N3O4S2	VMUIILLRSVYCCU-UHFFFAOYSA-N				lincs	LSM-34605;	;formula	C20H17N3O4S2
chebi:128627				(1R,5S)-6-[(2-fluorophenyl)methyl]-7-[4-(3-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		COC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4CC5=CC=CC=C5F	C25H25FN2O	InChI=1S/C25H25FN2O/c1-29-21-7-4-6-19(13-21)17-9-11-18(12-10-17)25-23-14-27-15-24(25)28(23)16-20-5-2-3-8-22(20)26/h2-13,23-25,27H,14-16H2,1H3/t23-,24+,25?	388.478	CUQPRTZJLUEGSO-XMGLRAKGSA-N				lincs	LSM-40181;	;formula	C25H25FN2O
chebi:6817				Methantheline		GZHFODJQISUKAY-UHFFFAOYSA-N	InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1	Methantheline	340.437	CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc12	C21H26NO3				cas	5818-17-7;	;lincs	LSM-2202;	;kegg	C07849;	;formula	C21H26NO3
chebi:63976				13,14-dihydro-15-keto-PGF2alpha		13,14-dihydro-15-keto-Prostaglandin F2a	15-Keto-13,14-dihydroprostaglandin F2alpha	VKTIONYPMSCHQI-XAGFEHLVSA-N	15-Keto-13,14-dihydroprostaglandin F2-alpha	PGFM	354.48100	C20H34O5	13,14-Dihydro-15-keto-pgf2alpha	InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+,19-/m1/s1	13,14-Dihydro-15-ketoprostaglandin F2alpha	Dhk-pgf2alpha	9S,11S-dihydroxy-15-oxo-5Z-prostenoic acid	(5Z,9alpha,11alpha)-9,11-dihydroxy-15-oxoprost-5-en-1-oic acid	15-Keto-13,14-dihydro-pgf2alpha	dhk-PGF2alpha	CCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O		chebi:36066	chebi:17087		hmdb	HMDB04685;	;formula	C20H34O5;	;lipid_maps_instance	LMFA03010027;	;cas	27376-76-7;	;patent	US5397797;	;pmid	21741578	21653895	20961606	21615801	21924479	22192399	21228218	21940119;	;reaxys	6227023
chebi:74770		chebi:39769		2-methyladenosine 5'-monophosphate		2-methyladenosine 5'-(dihydrogen phosphate)	InChI=1S/C11H16N5O7P/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3,5,7-8,11,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1	2-methyl-AMP	361.24780	2-methyladenosine 5'-phosphate	DEYSCYWEHGTTSA-IOSLPCCCSA-N	Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1	C11H16N5O7P		chebi:37021		pdbechem	2MA;	;pmid	17346177;	;formula	361.24780	C11H16N5O7P;	;reaxys	1176946
chebi:119898				N-[2-[(5-methoxy-6-oxo-1-cyclohexa-2,4-dienylidene)methylhydrazo]-2-oxoethyl]-2-thiophenecarboxamide		333.364	WZGZTJILVAIMJJ-UHFFFAOYSA-N	COC1=CC=CC(=CNNC(=O)CNC(=O)C2=CC=CS2)C1=O	C15H15N3O4S	InChI=1S/C15H15N3O4S/c1-22-11-5-2-4-10(14(11)20)8-17-18-13(19)9-16-15(21)12-6-3-7-23-12/h2-8,17H,9H2,1H3,(H,16,21)(H,18,19)		chebi:51569		lincs	LSM-31342;	;formula	C15H15N3O4S
chebi:101220				LSM-12589		C1CC(C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@H]2N3CC5=C(C=CC(=C5)F)F)CO	429.461	InChI=1S/C23H25F2N3O3/c24-14-7-8-17(25)13(9-14)10-28-19-11-27-18(5-2-6-20(27)30)22(28)21(16(19)12-29)23(31)26-15-3-1-4-15/h2,5-9,15-16,19,21-22,29H,1,3-4,10-12H2,(H,26,31)/t16-,19-,21+,22+/m0/s1	GICHBVCHVQBVRX-NTSGDEEZSA-N	C23H25F2N3O3		chebi:46770		lincs	LSM-12589;	;formula	C23H25F2N3O3
chebi:103079				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[oxo(2-pyrazinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenyl-1-piperazinyl)ethanone		495.572	C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=NC=CN=C3)O)O[C@H]1CC(=O)N4CCN(CC4)C5=CC=CC=C5	InChI=1S/C26H33N5O5/c32-20-16-31(26(34)22-15-27-8-9-28-22)23-7-6-21(36-24(23)18-35-17-20)14-25(33)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-5,8-9,15,20-21,23-24,32H,6-7,10-14,16-18H2/t20-,21+,23-,24+/m0/s1	C26H33N5O5	LCHNJAZNAXXEPD-SGKWCMOWSA-N				lincs	LSM-14424;	;formula	C26H33N5O5
chebi:93848				LSM-4404		CC(C)C1CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC	BHCBWJBSVOKHRJ-UHFFFAOYSA-N	394.418	C23H22O6	InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,11,16H,8,10H2,1-4H3		chebi:72581		lincs	LSM-4404;	;formula	C23H22O6
chebi:127255				3-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		C30H41N3O3	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)CC5CCOCC5	491.666	HTOXPRASVGCNJV-NHKHRBQYSA-N	InChI=1S/C30H41N3O3/c1-31(2)30(35)26-7-5-6-25(18-26)23-8-10-24(11-9-23)29-27-20-32(19-22-12-16-36-17-13-22)14-3-4-15-33(27)28(29)21-34/h5-11,18,22,27-29,34H,3-4,12-17,19-21H2,1-2H3/t27-,28+,29-/m0/s1				lincs	LSM-38815;	;formula	C30H41N3O3
chebi:60893				(3S)-3-hydroxy-D-aspartic acid		(3S)-3-hydroxy-D-aspartic acid	(2R,3S)-2-amino-3-hydroxybutanedioic acid	erythro-3-hydroxy-D-aspartic acid	InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m1/s1	YYLQUHNPNCGKJQ-NCGGTJAESA-N	erythro-beta-hydroxy-D-aspartic acid	C4H7NO5	(2R,3S)-2-amino-3-hydroxysuccinic acid	N[C@H]([C@H](O)C(O)=O)C(O)=O	149.10210	D-erythro-3-hydroxyaspartic acid		chebi:60887		beilstein	2046209;	;metacyc	CPD-12739;	;formula	C4H7NO5;	;pmid	12835921
chebi:63135				4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp		1006.99560	4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranose	QQNZGYJZKBMRNR-DMLPSCPGSA-N	C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC(=O)[C@@H](O)CCO	C40H70N4O25	Vibrio Cholerae O1, serotype Ogawa tetrasaccharide	4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranose	4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man	InChI=1S/C40H70N4O25/c1-13-22(42-34(59)18(50)6-10-46)26(54)30(37(62)63-13)67-39-32(28(56)24(15(3)65-39)44-36(61)20(52)8-12-48)69-40-31(27(55)23(16(4)66-40)43-35(60)19(51)7-11-47)68-38-29(57)25(53)21(14(2)64-38)41-33(58)17(49)5-9-45/h13-32,37-40,45-57,62H,5-12H2,1-4H3,(H,41,58)(H,42,59)(H,43,60)(H,44,61)/t13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,37+,38-,39-,40-/m1/s1				pmid	16098493;	;formula	C40H70N4O25
chebi:81021				nocardicin C		486.475	CWTCWGGPTVMMLT-FCGDIQPGSA-N	FR-29038	[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)O)=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@H](C(O)=O)N)N)=O	InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/t16-,17+,18-,19-/m1/s1	Antibiotic FR 29038	C23H26N4O8	(-)-nocardicin C	O-{4-[(1R)-1-amino-2-({(3S)-1-[(R)-carboxy(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl}amino)-2-oxoethyl]phenyl}-D-homoserine		chebi:50695	chebi:35692	chebi:16733		beilstein	3578863;	;kegg	C17351;	;formula	C23H26N4O8;	;patent	CH622824;	;cas	59511-12-5;	;metacyc	CPD-9415;	;pmid	15252031	15629944;	;reaxys	3578863
chebi:62376				alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp		InChI=1S/C23H40O20/c24-1-6-10(28)13(31)16(34)21(40-6)38-4-8-12(30)18(42-23-17(35)14(32)11(29)7(2-25)41-23)19(20(36)39-8)43-22-15(33)9(27)5(26)3-37-22/h5-36H,1-4H2/t5-,6-,7-,8-,9+,10-,11-,12-,13+,14+,15-,16+,17+,18+,19+,20-,21+,22+,23-/m1/s1	C23H40O20	alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranose	OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	636.55170	alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man	alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannose	WTURILBWOMJRQX-USCICLFSSA-N				pmid	21237664;	;formula	C23H40O20
chebi:61097				alpha-L-Rhap-(1->4)-D-ribitol		C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]1O	GRXCPUQXHLJXLQ-WFSGIGAVSA-N	6-deoxy-alpha-L-mannopyranosyl-(1->4)-D-ribitol	4-O-(alpha-L-Rhap)-D-ribitol	alpha-L-rhamnopyranosyl-(1->4)-D-ribitol	298.28700	InChI=1S/C11H22O9/c1-4-7(15)9(17)10(18)11(19-4)20-6(3-13)8(16)5(14)2-12/h4-18H,2-3H2,1H3/t4-,5-,6+,7-,8-,9+,10+,11-/m0/s1	4-O-(6-deoxy-alpha-L-mannopyranosyl)-D-ribitol	4-O-(alpha-L-rhamnopyranosyl)-D-ribitol	alpha-L-rhamnosyl-(1->4)-D-ribitol	C11H22O9		chebi:27848		pmid	19856369;	;formula	C11H22O9
chebi:121338				5H-phenanthridine-6-thione		NCIDEKDUBRWLJO-UHFFFAOYSA-N	C13H9NS	211.284	InChI=1S/C13H9NS/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-8H,(H,14,15)	C1=CC=C2C(=C1)C3=CC=CC=C3NC2=S				lincs	LSM-32781;	;formula	C13H9NS
chebi:53728				2-[(2-\{[2-(\{2,4-dinitro-5-[2,2,6,6-tetramethyl-1-(ylooxy)piperidin-4-ylamino]phenyl\}amino)ethyl]amino\}-2-oxoethoxy)acetamido]ethyl 1,2-dipalmitoylglycero-3-phosphate		1184.44150	InChI=1S/C58H103N7O16P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-55(68)78-43-48(81-56(69)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44-80-82(75,76)79-38-37-61-54(67)46-77-45-53(66)60-36-35-59-49-39-50(52(64(72)73)40-51(49)63(70)71)62-47-41-57(3,4)65(74)58(5,6)42-47/h39-40,47-48,59,62H,7-38,41-46H2,1-6H3,(H,60,66)(H,61,67)(H,75,76)/p-1	2,3-bis(hexadecanoyloxy)propyl 2-({[2-({2-[(2,4-dinitro-5-{[2,2,6,6-tetramethyl-1-(ylooxy)piperidin-4-yl]amino}phenyl)amino]ethyl}amino)-2-oxoethoxy]acetyl}amino)ethyl phosphate	CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNC(=O)COCC(=O)NCCNc1cc(NC2CC(C)(C)N([O])C(C)(C)C2)c(cc1[N+]([O-])=O)[N+]([O-])=O)OC(=O)CCCCCCCCCCCCCCC	IPYGKLYFGRBLPV-UHFFFAOYSA-M	C58H102N7O16P	lipid hapten II		chebi:37739		pmid	7076676	6281271;	;formula	C58H102N7O16P
chebi:15964		chebi:4018	chebi:14055	chebi:23486		cyclohexylsulfamic acid		cyclohexylsulfamic acid	Cyclohexylsulfamic acid	Cyclohexylamide sulfate	OS(=O)(=O)NC1CCCCC1	Cyclohexylsulfamate	179.23836	InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)	Cylamic acid	HCAJEUSONLESMK-UHFFFAOYSA-N	cyclohexylaminesulphonic acid	C6H13NO3S		chebi:35719		wikipedia	Cyclamic_acid;	;um-bbd_compid	c0689;	;kegg	C02824	D02442;	;hmdb	HMDB31340;	;formula	C6H13NO3S;	;cas	100-88-9;	;pmid	4199201	973466	23559823;	;reaxys	2208885
chebi:34491				8-(5-hexylfuran-2-yl)octanoic acid		CCCCCCc1ccc(CCCCCCCC(O)=O)o1	294.42900	(9Z,11Z)-9,12-epoxyoctadeca-9,11-dienoic acid	InChI=1S/C18H30O3/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20)	SZNVIDWMWMWUCY-UHFFFAOYSA-N	8-(5-hexylfuran-2-yl)octanoic acid	8-(5-Hexyl-furan-2-yl)-octanoic acid	C18H30O3		chebi:48847		kegg	C13798;	;formula	C18H30O3;	;lipid_maps_instance	LMFA01150001
chebi:37016				2'-deoxyribonucleoside 5'-phosphate		2'-deoxyribonucleoside 5'-phosphates		chebi:16701		formula	
chebi:53277				poly(styrene-4-sulfonate)		PSS	polystyrene sulfonate	poly(styrene sulfonate)	C8H7O3S	polystyrenesulfonate	poly[1-(4-sulfonatophenyl)ethylene]	183.20400		chebi:33554		beilstein	8401260	9384118	10779809;	;formula	C8H7O3S
chebi:127198				(2R,3R)-2-(hydroxymethyl)-3-phenyl-N-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide		CC(C)NC(=O)N1CC2(C1)[C@@H]([C@@H](N2CCC(F)(F)F)CO)C3=CC=CC=C3	385.425	C19H26F3N3O2	InChI=1S/C19H26F3N3O2/c1-13(2)23-17(27)24-11-18(12-24)16(14-6-4-3-5-7-14)15(10-26)25(18)9-8-19(20,21)22/h3-7,13,15-16,26H,8-12H2,1-2H3,(H,23,27)/t15-,16+/m0/s1	YZAOSHCLUDBABW-JKSUJKDBSA-N				lincs	LSM-38758;	;formula	C19H26F3N3O2
chebi:124325				(2R,3S)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CNC)[C@H](C)CO	C18H29N3O3	335.442	InChI=1S/C18H29N3O3/c1-12-10-21(13(2)11-22)18(23)15-8-14(20(4)5)6-7-16(15)24-17(12)9-19-3/h6-8,12-13,17,19,22H,9-11H2,1-5H3/t12-,13+,17-/m0/s1	JZJOOCXSIIDRTR-AHIWAGSCSA-N		chebi:23665		lincs	LSM-35767;	;formula	C18H29N3O3
chebi:113994				3-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		MYWSUSXCAZFZDP-PWWNZBMUSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	C32H39N3O7S	InChI=1S/C32H39N3O7S/c1-21-16-35(22(2)19-36)43(38,39)31-12-10-25(24-7-6-8-26(14-24)32(37)33(3)4)15-29(31)42-30(21)18-34(5)17-23-9-11-27-28(13-23)41-20-40-27/h6-15,21-22,30,36H,16-20H2,1-5H3/t21-,22-,30-/m0/s1	609.735				lincs	LSM-25426;	;formula	C32H39N3O7S
chebi:82812				diltiazem(1+)		HSUGRBWQSSZJOP-RTWAWAEBSA-O	COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CC[NH+](C)C)C(=O)[C@@H]1OC(C)=O	C22H27N2O4S	415.52500	2-[(2S,3S)-3-acetoxy-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]-N,N-dimethylethanaminium	InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/p+1/t20-,21+/m1/s1				formula	C22H27N2O4S
chebi:15914		chebi:19462	chebi:11514	chebi:1008		2-amino-4-oxopentanoic acid		131.12990	2-Amino-4-oxopentanoate	2-amino-4-oxopentanoic acid	C5H9NO3	QUCHWTCTBHQQDU-UHFFFAOYSA-N	InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)	2-Amino-4-oxopentanoic acid	CC(=O)CC(N)C(O)=O		chebi:83925	chebi:35950		kegg	C03341;	;formula	C5H9NO3
chebi:103372				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		YZTWEKNKNNRJIX-YSRRZRNESA-N	603.815	InChI=1S/C32H49N3O6S/c1-7-17-34(6)21-31-24(3)20-35(25(4)22-36)32(37)29-19-27(33-42(38,39)28-14-11-23(2)12-15-28)13-16-30(29)41-26(5)10-8-9-18-40-31/h11-16,19,24-26,31,33,36H,7-10,17-18,20-22H2,1-6H3/t24-,25-,26-,31-/m1/s1	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C	C32H49N3O6S		chebi:24995		lincs	LSM-14716;	;formula	C32H49N3O6S
chebi:66107				jaspamide D		CC[C@H]1NC(=O)[C@@H](C)C\\C(C)=C\\[C@H](C)C[C@H](C)OC(=O)C[C@@H](NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C1=O)c1ccc(O)cc1	(4R,7R,10R,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-10-ethyl-4-(4-hydroxyphenyl)-8,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone	InChI=1S/C37H47BrN4O6/c1-7-29-37(47)42(6)32(19-28-27-10-8-9-11-30(27)39-34(28)38)36(46)41-31(25-12-14-26(43)15-13-25)20-33(44)48-24(5)18-22(3)16-21(2)17-23(4)35(45)40-29/h8-16,22-24,29,31-32,39,43H,7,17-20H2,1-6H3,(H,40,45)(H,41,46)/b21-16+/t22-,23-,24-,29+,31+,32+/m0/s1	C37H47BrN4O6	WZBSTYSFQCNXMX-MABIMZPOSA-N	723.69600		chebi:35213		reaxys	11016305;	;formula	C37H47BrN4O6
chebi:110318				2-[(1S,3S,4aS,9aR)-6-[[(4-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide		C23H23F4N3O5	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)F)CO)CC(=O)NCC(F)(F)F	497.440	InChI=1S/C23H23F4N3O5/c24-12-1-3-13(4-2-12)29-22(33)30-14-5-6-18-16(7-14)17-8-15(34-19(10-31)21(17)35-18)9-20(32)28-11-23(25,26)27/h1-7,15,17,19,21,31H,8-11H2,(H,28,32)(H2,29,30,33)/t15-,17-,19-,21+/m0/s1	SJYXGOSVXNMHEN-WRGRXTPVSA-N				lincs	LSM-21767;	;formula	C23H23F4N3O5
chebi:100643				LSM-12017		C27H35N5O4	493.599	HDUKPTJRZGCVRV-MMTHZHQFSA-N	InChI=1S/C27H35N5O4/c1-28(2)16-23(34)32-22-15-31-21(10-9-19(26(31)35)18-7-5-4-6-8-18)25(32)24(20(22)17-33)27(36)30-13-11-29(3)12-14-30/h4-10,20,22,24-25,33H,11-17H2,1-3H3/t20-,22-,24+,25+/m0/s1	CN1CCN(CC1)C(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CC=CC=C5)[C@H]2N3C(=O)CN(C)C)CO				lincs	LSM-12017;	;formula	C27H35N5O4
chebi:93783				4-[4-[5-[3-[(cyclopropylamino)methyl]anilino]-1,2-dihydropyrazol-3-ylidene]-1-cyclohexa-2,5-dienylidene]-3-hydroxy-1-cyclohexa-2,5-dienone		C1CC1NCC2=CC(=CC=C2)NC3=C/C(=C/4\\C=C/C(=C/5\\C=CC(=O)C=C5O)/C=C4)/NN3	RRSSQACCAPOBIW-JUKYZOBSSA-N	412.485	InChI=1S/C25H24N4O2/c30-21-10-11-22(24(31)13-21)17-4-6-18(7-5-17)23-14-25(29-28-23)27-20-3-1-2-16(12-20)15-26-19-8-9-19/h1-7,10-14,19,26-29,31H,8-9,15H2/b22-17-,23-18-	C25H24N4O2				lincs	LSM-4294;	;formula	C25H24N4O2
chebi:68087				Grandilodine A, (rel)-		ROIFAUMINZFUQR-QKBJRNKPSA-N	442.50480	rel-Trimethyl (1R,9S,16R,18R)-2,12-diazapentacyclo[14.2.2.0[1,9].0[3,8].0[12,16]]icosa-3,5,7-triene-2,9,18-tricarboxylate	InChI=1S/C24H30N2O6/c1-30-19(27)17-15-22-9-6-13-25(22)14-12-23(20(28)31-2)16-7-4-5-8-18(16)26(21(29)32-3)24(17,23)11-10-22/h4-5,7-8,17H,6,9-15H2,1-3H3/t17-,22+,23+,24+/m0/s1	C24H30N2O6	COC(=O)[C@@H]1C[C@]23CCCN2CC[C@]2(C(=O)OC)c4ccccc4N(C(=O)OC)[C@]12CC3		chebi:46867		pmid	21428274;	;formula	C24H30N2O6
chebi:99008				2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		C23H27N3O4	InChI=1S/C23H27N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-12,16,19-21,27H,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19+,20-,21-/m1/s1	409.479	GWEQQAXOIQTOQH-UMSONDCASA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3				lincs	LSM-10387;	;formula	C23H27N3O4
chebi:117546				2-[(1S,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		561.024	C27H26ClFN2O6S	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=C(C=C5)Cl	InChI=1S/C27H26ClFN2O6S/c28-17-3-1-16(2-4-17)14-30-26(33)13-20-12-23-22-11-19(7-10-24(22)37-27(23)25(15-32)36-20)31-38(34,35)21-8-5-18(29)6-9-21/h1-11,20,23,25,27,31-32H,12-15H2,(H,30,33)/t20-,23-,25-,27+/m0/s1	RQEGAPRBBMLFLJ-WHTZKJIOSA-N		chebi:35358		lincs	LSM-28995;	;formula	C27H26ClFN2O6S
chebi:60351				3'-O-salicyl-AMP		2-hydroxybenzoyl-AMP	3'-O-(2-hydroxybenzoyl)adenosine 5'-(dihydrogen phosphate)	KYUNJPJOJLXAGY-XNIJJKJLSA-N	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OC(=O)c2ccccc2O)[C@H]1O	467.32670	InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-12(24)13(10(30-16)5-29-32(26,27)28)31-17(25)8-3-1-2-4-9(8)23/h1-4,6-7,10,12-13,16,23-24H,5H2,(H2,18,19,20)(H2,26,27,28)/t10-,12-,13-,16-/m1/s1	C17H18N5O9P		chebi:37096		pmid	9831524;	;formula	C17H18N5O9P
chebi:91594				LSM-1400		RCINICONZNJXQF-UHFFFAOYSA-N	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	C47H51NO14	853.908	InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)				lincs	LSM-1400;	;formula	C47H51NO14
chebi:121070				5-(4-chlorophenyl)-3-[(1-methyl-3-indolyl)methylideneamino]-4-thieno[2,3-d]pyrimidinone		InChI=1S/C22H15ClN4OS/c1-26-11-15(17-4-2-3-5-19(17)26)10-25-27-13-24-21-20(22(27)28)18(12-29-21)14-6-8-16(23)9-7-14/h2-13H,1H3	418.901	C22H15ClN4OS	CN1C=C(C2=CC=CC=C21)C=NN3C=NC4=C(C3=O)C(=CS4)C5=CC=C(C=C5)Cl	FGPRJQDJDHNLQF-UHFFFAOYSA-N				lincs	LSM-32513;	;formula	C22H15ClN4OS
chebi:83170				(3R)-3-amino-3-phenylpropanoyl-CoA		(R)-beta-Phenylalanoyl-CoA	SUUAAMNYLVZHRN-JOQFVOQGSA-N	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3R)-3-amino-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	Amino phenylpropanoyl-CoA	(R)-3-Amino-3-phenylpropanoyl-CoA	914.70800	beta-Phenylalanoyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](N)c1ccccc1	InChI=1S/C30H45N8O17P3S/c1-30(2,25(42)28(43)34-9-8-20(39)33-10-11-59-21(40)12-18(31)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)38-16-37-22-26(32)35-15-36-27(22)38/h3-7,15-16,18-19,23-25,29,41-42H,8-14,31H2,1-2H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t18-,19-,23-,24-,25+,29-/m1/s1	C30H45N8O17P3S		chebi:17984		kegg	C16833;	;reaxys	22258498;	;metacyc	CPD-9207;	;formula	C30H45N8O17P3S;	;pmid	12232048
chebi:130409				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		FBDVMTHRQHSDLA-XJGOYTCSSA-N	C31H41F3N4O5	InChI=1S/C31H41F3N4O5/c1-21-17-38(22(2)20-39)30(41)26-16-25(35-29(40)10-11-37-12-14-42-15-13-37)8-9-27(26)43-28(21)19-36(3)18-23-4-6-24(7-5-23)31(32,33)34/h4-9,16,21-22,28,39H,10-15,17-20H2,1-3H3,(H,35,40)/t21-,22-,28+/m1/s1	606.677	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO				lincs	LSM-41958;	;formula	C31H41F3N4O5
chebi:35490		chebi:15273	chebi:8800	chebi:46005		trypanothione disulfide		Trypanothiondisulfid	721.84874	InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1	2-AMINO-4-[4-(4-AMINO-4-CARBOXY-BUTYRYLAMINO)-5,8,19,22-TETRAOXO-1,2-DITHIA-6,9,13,18,21-PENTAAZA-CYCLOTETRACOS-23-YLCARBAMOYL]-BUTYRIC ACID	N[C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCNC(=O)CNC1=O)C(O)=O	C27H47N9O10S2	TSST	Oxidized trypanothione	Trypanothione disulfide	LZMSXDHGHZKXJD-VJANTYMQSA-N	(2S,2'S)-5,5'-{[(4R,23R)-5,8,19,22-tetraoxo-1,2-dithia-6,9,13,18,21-pentaazacyclotetracosane-4,23-diyl]diimino}bis(2-amino-5-oxopentanoic acid)		chebi:35489		beilstein	3645155;	;cas	96304-42-6;	;pdbechem	TS2;	;kegg	C03170;	;formula	C27H47N9O10S2
chebi:45564		chebi:45561	chebi:37122		5-hydroxypentanoic acid		omega-hydroxyvaleric acid	118.13110	omega-hydroxypentanoic acid	OCCCCC(O)=O	5-hydroxyvaleric acid	5-hydroxypentanoic acid	PHOJOSOUIAQEDH-UHFFFAOYSA-N	delta-hydroxyvaleric acid	InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)	5-Hydroxy-valeriansaeure	C5H10O3	5-Hydroxy-pentansaeure	delta-hydroxypentanoic acid	4-Oxy-butan-carbonsaeure		chebi:59202	chebi:37125	chebi:10615		cas	13392-69-3;	;pdbechem	SHO;	;kegg	C02804;	;formula	C5H10O3	118.13110;	;lipid_maps_instance	LMFA01050010;	;beilstein	1700765;	;drugbank	DB04781;	;reaxys	1700765
chebi:81336				pectolinarigenin		314.28950	5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one	5,7-Dihydroxy-4',6-dimethoxyflavone	scutellarein-6,4'-dimethyl ether	COc1ccc(cc1)-c1cc(=O)c2c(O)c(OC)c(O)cc2o1	InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3	GPQLHGCIAUEJQK-UHFFFAOYSA-N	4'-Methylcapillarisin	C17H14O6		chebi:23798		kegg	C17784;	;formula	C17H14O6;	;lipid_maps_instance	LMPK12111164;	;cas	520-12-7;	;pmid	23537094	25924515	25456423;	;knapsack	C00003838;	;reaxys	315341
chebi:30121				fluoridochlorine		chlorine monofluoride	chlorine fluoride	54.45110	InChI=1S/ClF/c1-2	FCl	fluoridochlorine	OMRRUNXAWXNVFW-UHFFFAOYSA-N	ClF				cas	7790-89-8;	;formula	ClF
chebi:133124				4-androstene-3beta,17beta-diol disulfate		UWPTUYJASNIIJM-LOVVWNRFSA-N	C19H30O8S2	450.570	InChI=1S/C19H30O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h11,13-17H,3-10H2,1-2H3,(H,20,21,22)(H,23,24,25)/t13-,14-,15-,16-,17-,18-,19-/m0/s1	C1[C@@]2([C@@]([C@@]3(C(=C[C@@H](OS(O)(=O)=O)CC3)C1)C)(CC[C@@]4([C@H](CC[C@@]24[H])OS(O)(=O)=O)C)[H])[H]	(3beta,17beta)-androst-4-ene-3,17-diyl bis(hydrogen sulfate)	androst-4-ene-3beta,17beta-diyl bis(hydrogen sulfate)		chebi:16158		reaxys	29608273;	;formula	C19H30O8S2
chebi:64383				pentamidinium(2+)		NC(=[NH2+])c1ccc(OCCCCCOc2ccc(cc2)C(N)=[NH2+])cc1	C19H26N4O2	342.43420	pentamidine dication	XDRYMKDFEDOLFX-UHFFFAOYSA-P	pentamidinium dication	pentamidinium cation	[pentane-1,5-diylbis(oxy-4,1-phenylene)]bis(aminomethaniminium)	InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)/p+2	pentamidine(2+)				formula	C19H26N4O2
chebi:79194				(2E)-21-hydroxyhenicos-2-enoic acid		(2E)-21-hydroxyheneicos-2-enoic acid	340.54050	C21H40O3	(2E)-omega-hydroxyhenicos-2-enoic acid	OCCCCCCCCCCCCCCCCCC\\C=C\\C(O)=O	(2E)-21-hydroxyhenicos-2-enoic acid	CKLPOWVYEZATJE-HTXNQAPBSA-N	InChI=1S/C21H40O3/c22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21(23)24/h17,19,22H,1-16,18,20H2,(H,23,24)/b19-17+	(2E)-omega-hydroxyheneicos-2-enoic acid		chebi:15904	chebi:79020	chebi:10615	chebi:131869	chebi:59202		formula	C21H40O3
chebi:98727				N-[(5R,6R,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide		525.613	QTFKJTMJQVNOKY-UDCNLSRBSA-N	InChI=1S/C29H36FN3O5/c1-18-15-33(27(34)13-20-5-6-20)19(2)17-38-25-14-23(31-28(35)21-7-9-22(30)10-8-21)11-12-24(25)29(36)32(3)16-26(18)37-4/h7-12,14,18-20,26H,5-6,13,15-17H2,1-4H3,(H,31,35)/t18-,19-,26+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4	C29H36FN3O5		chebi:24995		lincs	LSM-10106;	;formula	C29H36FN3O5
chebi:120834				N-(6-methyl-2-pyridinyl)-2-(phenylmethyl)sulfonylacetamide		C15H16N2O3S	InChI=1S/C15H16N2O3S/c1-12-6-5-9-14(16-12)17-15(18)11-21(19,20)10-13-7-3-2-4-8-13/h2-9H,10-11H2,1H3,(H,16,17,18)	CC1=NC(=CC=C1)NC(=O)CS(=O)(=O)CC2=CC=CC=C2	VUCOUNLBXVTVMW-UHFFFAOYSA-N	304.366				lincs	LSM-32277;	;formula	C15H16N2O3S
chebi:122283				N-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide		BFDDYBZFCVNWOI-UWWQBHOKSA-N	C20H21FN4O4	C1=CC=C(C(=C1)CNC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=NC=CN=C3)F	400.404	InChI=1S/C20H21FN4O4/c21-15-4-2-1-3-13(15)10-24-19(27)9-14-5-6-16(18(12-26)29-14)25-20(28)17-11-22-7-8-23-17/h1-8,11,14,16,18,26H,9-10,12H2,(H,24,27)(H,25,28)/t14-,16+,18-/m1/s1		chebi:37622		lincs	LSM-33726;	;formula	C20H21FN4O4
chebi:111639				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	InChI=1S/C31H36FN3O7S/c1-20-15-35(21(2)18-36)31(37)14-23-13-25(33-43(38,39)26-8-5-24(32)6-9-26)7-11-27(23)42-30(20)17-34(3)16-22-4-10-28-29(12-22)41-19-40-28/h4-13,20-21,30,33,36H,14-19H2,1-3H3/t20-,21-,30+/m0/s1	613.699	ZVLYFKSMWJQSMB-FNFPNEPISA-N	C31H36FN3O7S		chebi:35358		lincs	LSM-23053;	;formula	C31H36FN3O7S
chebi:96558				(2R)-4-[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-3-butyn-2-ol		562.722	InChI=1S/C32H38N2O5S/c1-23-19-34(24(2)22-35)40(37,38)32-17-14-26(11-10-25(3)36)18-30(32)39-31(23)21-33(4)20-27-12-15-29(16-13-27)28-8-6-5-7-9-28/h5-9,12-18,23-25,31,35-36H,19-22H2,1-4H3/t23-,24+,25-,31+/m1/s1	C32H38N2O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@@H](C)O)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	AXBJPSYRCLUHNL-FXIKWKPTSA-N				lincs	LSM-7937;	;formula	C32H38N2O5S
chebi:85181				dasabuvir(1-)		InChI=1S/C26H26N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15H,1-5H3,(H,27,30,31)/q-1	COc1c(cc(cc1C(C)(C)C)-n1ccc(=O)[nH]c1=O)-c1ccc2cc([N-]S(C)(=O)=O)ccc2c1	{6-[3-tert-butyl-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl]naphthalen-2-yl}(methanesulfonyl)azanide	C26H26N3O5S	dasabuvir anion	492.56700	HVEYKXKVIZYQFA-UHFFFAOYSA-N				formula	C26H26N3O5S
chebi:34859				mytatrienediol		OOVXZFCPCSVSEM-NADOGSGZSA-N	C20H28O3	InChI=1S/C20H28O3/c1-19-9-8-15-14-7-5-13(23-3)10-12(14)4-6-16(15)17(19)11-20(2,22)18(19)21/h5,7,10,15-18,21-22H,4,6,8-9,11H2,1-3H3/t15-,16-,17+,18-,19+,20+/m1/s1	3-methoxy-16-methylestra-1,3,5(10)-triene-16beta,17beta-diol	316.43452	[H][C@]12CC[C@]3(C)[C@@H](O)[C@@](C)(O)C[C@@]3([H])[C@]1([H])CCc1cc(OC)ccc21	17-alpha-Methylestriol 3-methyl ether	Mytatrienediol	16beta-Hydroxy-16-methyl-3-methylether-17beta-estradiol				cas	5108-94-1;	;kegg	C14242;	;formula	C20H28O3
chebi:81673				7,9,12-Octaketide intermediate 1		369.36600	CC(=O)CC(=O)C1C(=O)CC(=O)CC1(O)CC(=O)CC(=O)CC(=O)S[*]	C16H17O8S				kegg	C18327;	;formula	C16H17O8S
chebi:119401				LSM-30850		C29H37N3O5	KJOWQTUXPGZSAG-DFIYOIEZSA-N	CCOC(=O)N(C)C[C@H]1[C@H](CN(C(=O)C2=C(C3=CC=CC=C3CO1)C4=CC=CC=C4N2C)[C@H](C)CO)C	507.622	InChI=1S/C29H37N3O5/c1-6-36-29(35)30(4)16-25-19(2)15-32(20(3)17-33)28(34)27-26(22-12-8-7-11-21(22)18-37-25)23-13-9-10-14-24(23)31(27)5/h7-14,19-20,25,33H,6,15-18H2,1-5H3/t19-,20+,25-/m0/s1		chebi:46867		lincs	LSM-30850;	;formula	C29H37N3O5
chebi:128508				1-(3,5-dimethyl-4-isoxazolyl)-3-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		665.821	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	MGPHRGGOYUUWIR-CVBAWMJOSA-N	C36H51N5O7	InChI=1S/C36H51N5O7/c1-23-19-41(24(2)22-42)35(43)31-18-29(37-36(44)38-34-26(4)39-48-27(34)5)13-16-32(31)47-25(3)10-8-9-17-46-33(23)21-40(6)20-28-11-14-30(45-7)15-12-28/h11-16,18,23-25,33,42H,8-10,17,19-22H2,1-7H3,(H2,37,38,44)/t23-,24+,25-,33+/m0/s1		chebi:24995		lincs	LSM-40062;	;formula	C36H51N5O7
chebi:86160				(2E)-pentenoyl-CoA(4-)		InChI=1S/C26H42N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h5-6,13-15,19-21,25,36-37H,4,7-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/b6-5+/t15-,19-,20-,21+,25-/m1/s1	845.60500	GJSFKOVNQYGUGN-JQVZGLFNSA-J	CC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(2E)-pentenoyl-CoA	(2E)-pentenoyl-coenzyme A(4-)	C26H38N7O17P3S	(2E)-pent-2-enoyl-CoA(4-)	(2E)-pent-2-enoyl-coenzyme A(4-)		chebi:83324	chebi:58856		formula	C26H38N7O17P3S
chebi:113123				N'-(benzenesulfonyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]propanehydrazide		QTWLGPMQGKOXPQ-UHFFFAOYSA-N	InChI=1S/C20H19N3O4S3/c1-14-7-9-15(10-8-14)13-17-19(25)23(20(28)29-17)12-11-18(24)21-22-30(26,27)16-5-3-2-4-6-16/h2-10,13,22H,11-12H2,1H3,(H,21,24)	C20H19N3O4S3	461.582	CC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)NNS(=O)(=O)C3=CC=CC=C3				lincs	LSM-24533;	;formula	C20H19N3O4S3
chebi:110964				4-chloro-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		582.154	C28H40ClN3O6S	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CNC	InChI=1S/C28H40ClN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20+,21-,27+/m0/s1	WPSSTONNMATWEF-ZZWZOVRCSA-N		chebi:24995		lincs	LSM-22408;	;formula	C28H40ClN3O6S
chebi:115703				2-(4-morpholinyl)-4-phenyl-5-thiazolecarboxaldehyde		InChI=1S/C14H14N2O2S/c17-10-12-13(11-4-2-1-3-5-11)15-14(19-12)16-6-8-18-9-7-16/h1-5,10H,6-9H2	274.340	OFUUYKAZFQDERO-UHFFFAOYSA-N	C14H14N2O2S	C1COCCN1C2=NC(=C(S2)C=O)C3=CC=CC=C3				lincs	LSM-27160;	;formula	C14H14N2O2S
chebi:92905				N'-[2-(4-iodophenyl)ethyl]carbamimidothioic acid 3-(1H-imidazol-5-yl)propyl ester		414.309	C15H19IN4S	InChI=1S/C15H19IN4S/c16-13-5-3-12(4-6-13)7-8-19-15(17)21-9-1-2-14-10-18-11-20-14/h3-6,10-11H,1-2,7-9H2,(H2,17,19)(H,18,20)	UBHYDQAARZKHEZ-UHFFFAOYSA-N	C1=CC(=CC=C1CCN=C(N)SCCCC2=CN=CN2)I				lincs	LSM-3151;	;formula	C15H19IN4S
chebi:129719				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C37H52F3N3O5	RGDWZLATWUCGFS-IAYPMUAMSA-N	InChI=1S/C37H52F3N3O5/c1-25-21-43(26(2)24-44)36(46)32-20-31(41-35(45)29-11-6-5-7-12-29)17-18-33(32)48-27(3)10-8-9-19-47-34(25)23-42(4)22-28-13-15-30(16-14-28)37(38,39)40/h13-18,20,25-27,29,34,44H,5-12,19,21-24H2,1-4H3,(H,41,45)/t25-,26+,27+,34+/m1/s1	675.822	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F		chebi:24995		lincs	LSM-41270;	;formula	C37H52F3N3O5
chebi:132759				lysophosphatidylglycerol O-34:4		C40H73O9P	LPG(O-34:4)	lysophosphatidylglycerol(O-34:4)	[C@](CO*)(O)([H])COP(OCC(CO)O)(=O)O	245.145	LPG O-34:4		chebi:132756		formula	C40H73O9P
chebi:102092				2,2,2-trifluoro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C25H33F3N4O5S	InChI=1S/C25H33F3N4O5S/c1-17-12-32(13-19-6-5-9-29-11-19)18(2)15-37-22-10-20(30-38(34,35)16-25(26,27)28)7-8-21(22)24(33)31(3)14-23(17)36-4/h5-11,17-18,23,30H,12-16H2,1-4H3/t17-,18+,23-/m1/s1	FDHKBRYHKGCIFQ-IEGUWTFLSA-N	558.616	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3		chebi:24995		lincs	LSM-13452;	;formula	C25H33F3N4O5S
chebi:17885		chebi:20871	chebi:13271	chebi:13265	chebi:3272	chebi:29068		CDP-glycerol		CDP-glycerol	cytidine 5'-[3-(2,3-dihydroxypropyl) dihydrogen diphosphate]	C12H21N3O13P2	477.25508	HHPOUCCVONEPRK-JANFQQFMSA-N	Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OCC(O)CO)[C@@H](O)[C@H]2O)c(=O)n1	InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6?,7-,9-,10-,11-/m1/s1				kegg	C00513;	;formula	C12H21N3O13P2
chebi:121143				2-[4-(4-fluorophenyl)sulfonyl-1-piperazinyl]-4-(3-methoxyphenyl)thiazole		COC1=CC=CC(=C1)C2=CSC(=N2)N3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)F	HDCPQQCZIGJHRM-UHFFFAOYSA-N	433.522	C20H20FN3O3S2	InChI=1S/C20H20FN3O3S2/c1-27-17-4-2-3-15(13-17)19-14-28-20(22-19)23-9-11-24(12-10-23)29(25,26)18-7-5-16(21)6-8-18/h2-8,13-14H,9-12H2,1H3				lincs	LSM-32586;	;formula	C20H20FN3O3S2
chebi:94664				9-(3,5-dimethoxyphenyl)-1-[4-(1-piperazinyl)-3-(trifluoromethyl)phenyl]-2-benzo[h][1,6]naphthyridinone		560.567	InChI=1S/C31H27F3N4O3/c1-40-23-13-21(14-24(17-23)41-2)19-3-6-27-25(15-19)30-20(18-36-27)4-8-29(39)38(30)22-5-7-28(26(16-22)31(32,33)34)37-11-9-35-10-12-37/h3-8,13-18,35H,9-12H2,1-2H3	COC1=CC(=CC(=C1)C2=CC3=C4C(=CN=C3C=C2)C=CC(=O)N4C5=CC(=C(C=C5)N6CCNCC6)C(F)(F)F)OC	VVTHOUCIAGHQBD-UHFFFAOYSA-N	C31H27F3N4O3				lincs	LSM-5674;	;formula	C31H27F3N4O3
chebi:67772				12-Epoxyobtusallene IV		C15H19Br2ClO3	KKVLDYZJUNUWNP-WBMUAMOFSA-N	[H][C@@]12C[C@@H](O[C@@H](C)[C@@]3([H])O[C@]3([H])C[C@H](Br)[C@]([H])(C[C@H]1Cl)O2)C=C=CBr	(1S,2S,4R,6R,7S,9R,11R,12R)-2-Bromo-9-[(1S)-3-bromopropadienyl]-12-chloro-7-methyl-5,8,14-trioxatricyclo[9.2.1.0[4,6]]tetradecane	442.57100	InChI=1S/C15H19Br2ClO3/c1-8-15-14(21-15)6-10(17)12-7-11(18)13(20-12)5-9(19-8)3-2-4-16/h3-4,8-15H,5-7H2,1H3/t2?,8-,9-,10-,11+,12-,13+,14+,15+/m0/s1				chemspider	27026661;	;pmid	21338119;	;formula	C15H19Br2ClO3
chebi:122193				4-(3,4-dimethylphenyl)-5-phenyl-2-thiazolamine		CC1=C(C=C(C=C1)C2=C(SC(=N2)N)C3=CC=CC=C3)C	LWBBUCGSHRGUKW-UHFFFAOYSA-N	280.389	C17H16N2S	InChI=1S/C17H16N2S/c1-11-8-9-14(10-12(11)2)15-16(20-17(18)19-15)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,18,19)				lincs	LSM-33636;	;formula	C17H16N2S
chebi:21212				L-4'-bromophenylalanine		(S)-2-amino-3-(4-bromophenyl)propanoic acid	L-4'-bromophenylalanine		chebi:22933		formula	
chebi:111770				N-[[(2S,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO	ANXKOFDVDMSSFK-DNVFCKCGSA-N	InChI=1S/C25H35N3O5S/c1-17-10-12-20(13-11-17)34(31,32)27(6)15-23-18(2)14-28(19(3)16-29)25(30)21-8-7-9-22(26(4)5)24(21)33-23/h7-13,18-19,23,29H,14-16H2,1-6H3/t18-,19-,23-/m1/s1	489.630	C25H35N3O5S		chebi:35358		lincs	LSM-23183;	;formula	C25H35N3O5S
chebi:64970				inositol phosphophytoceramide (t18:0)		1-[{[(2S,3R)-2-alkanamido-3,4-dihydroxyoctadecyloxy](hydroxy)phosphoryl}oxy]-D-myo-inositol	C25H49NO12PR	Ins-1-P-Cer(t18:0)	inositol phosphophytoceramide	CCCCCCCCCCCCCCC(O)[C@@H](O)[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O		chebi:64994		formula	C25H49NO12PR
chebi:81532				Dihydroshikonofuran		InChI=1S/C16H20O3/c1-11(2)4-3-5-12-8-16(19-10-12)14-9-13(17)6-7-15(14)18/h4,6-9,16-18H,3,5,10H2,1-2H3	CC(C)=CCCC1=CC(OC1)c1cc(O)ccc1O	C16H20O3	RLSJCCIBFMIPMJ-UHFFFAOYSA-N	260.32820				kegg	C18135;	;formula	C16H20O3
chebi:69448				diplotrin B		CKCKGXKRQSDPEV-UHFFFAOYSA-N	3'-hydroxy-3,7,8,4'-tetramethoxyflavone	InChI=1S/C19H18O7/c1-22-13-7-5-10(9-12(13)20)16-19(25-4)15(21)11-6-8-14(23-2)18(24-3)17(11)26-16/h5-9,20H,1-4H3	2-(3-hydroxy-4-methoxyphenyl)-3,7,8-trimethoxy-4H-chromen-4-one	C19H18O7	358.34200	COc1ccc(cc1O)-c1oc2c(OC)c(OC)ccc2c(=O)c1OC		chebi:76875		pmid	21875046;	;formula	C19H18O7;	;reaxys	21878430
chebi:83470				N,N-dimethyl-N'-p-tolylsulfamide		N,N-dimethyl-N'-p-tolylsulphamide	InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3	UDCDOJQOXWCCSD-UHFFFAOYSA-N	CN(C)S(=O)(=O)Nc1ccc(C)cc1	C9H14N2O2S	214.28500	DMTST	N,N-dimethyl-N'-(4-methylphenyl)sulfuric diamide				cas	66840-71-9;	;reaxys	2838538;	;formula	C9H14N2O2S
chebi:23816				dimethylsilanediol		dimethylsilanediol	C[Si](C)(O)O	(CH3)2Si(OH)2	InChI=1S/C2H8O2Si/c1-5(2,3)4/h3-4H,1-2H3	C2H8O2Si	Si(OH)2Me2	XCLIHDJZGPCUBT-UHFFFAOYSA-N	92.16922				cas	1066-42-8;	;um-bbd_compid	c0356;	;beilstein	1731569;	;gmelin	404726;	;formula	C2H8O2Si
chebi:103352				4,4,4-trifluoro-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C30H47F3N4O6	WCMOVSVGEGOMDB-OYSWMMLKSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	616.714	InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)36(6)17-26-20(3)16-37(21(4)18-38)28(40)24-15-23(35-27(39)12-13-30(31,32)33)10-11-25(24)43-22(5)9-7-8-14-42-26/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H,34,41)(H,35,39)/t20-,21-,22-,26+/m0/s1		chebi:24995		lincs	LSM-14696;	;formula	C30H47F3N4O6
chebi:110564				1-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		440.536	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C	QIMBDCVCKXPNLA-JLHGSKIFSA-N	InChI=1S/C24H32N4O4/c1-16-13-25-17(2)15-32-21-12-19(27-24(30)26-18-8-6-5-7-9-18)10-11-20(21)23(29)28(3)14-22(16)31-4/h5-12,16-17,22,25H,13-15H2,1-4H3,(H2,26,27,30)/t16-,17+,22+/m1/s1	C24H32N4O4		chebi:24995		lincs	LSM-22009;	;formula	C24H32N4O4
chebi:115769				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CCC(F)(F)F)C)OC)C	InChI=1S/C23H34F3N3O4/c1-6-21(30)27-17-7-8-18-19(11-17)33-14-16(3)29(10-9-23(24,25)26)12-15(2)20(32-5)13-28(4)22(18)31/h7-8,11,15-16,20H,6,9-10,12-14H2,1-5H3,(H,27,30)/t15-,16+,20+/m1/s1	C23H34F3N3O4	473.530	KLQKGCQUDAKEQP-GUXCAODWSA-N		chebi:24995		lincs	LSM-27226;	;formula	C23H34F3N3O4
chebi:85667				N-icosanoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine		N-eicosanoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine	FPTSLKCBYZXNAK-JHWHEROUSA-N	(2R)-2,5-dihydroxy-5,10-dioxo-4,6-dioxa-9-aza-5lambda(5)-phosphanonacosan-1-yl (9R)-octadec-9-enoate	C43H84NO8P	CCCCCCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\\C=C/CCCCCCCC	InChI=1S/C43H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)44-37-38-51-53(48,49)52-40-41(45)39-50-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,41,45H,3-17,19-20,22-40H2,1-2H3,(H,44,46)(H,48,49)/b21-18-/t41-/m1/s1	774.10270		chebi:85656		formula	C43H84NO8P
chebi:47011				alpha-L-ribopyranose		InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5+/m0/s1	O[C@H]1CO[C@@H](O)[C@@H](O)[C@H]1O	150.12990	alpha-L-ribopyranose	C5H10O5	SRBFZHDQGSBBOR-NEEWWZBLSA-N		chebi:47010		beilstein	2039535;	;formula	C5H10O5
chebi:89683				DG(20:4(5Z,8Z,11Z,14Z)/14:0/0:0)		DG(20:4/14:0)	Diacylglycerol	588.902	Diglyceride	DAG(20:4w6/14:0)	(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	DG(20:4w6/14:0)	DAG(34:4)	C37H64O5	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O	Diacylglycerol(20:4w6/14:0)	DAG(20:4n6/14:0)	Diacylglycerol(34:4)	DG(34:4)	Diacylglycerol(20:4/14:0)	DG(20:4n6/14:0)	DAG(20:4/14:0)	InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-21-14-12-10-8-6-4-2/h11,13,16-17,19-20,23,25,35,38H,3-10,12,14-15,18,21-22,24,26-34H2,1-2H3/b13-11-,17-16-,20-19-,25-23-/t35-/m0/s1	1-Arachidonoyl-2-myristoyl-sn-glycerol	Diacylglycerol(20:4n6/14:0)	JJXZMRRQULHJIN-DEZFVEHNSA-N		chebi:18035		hmdb	HMDB07501;	;pmid	20671299;	;formula	C37H64O5
chebi:51891				BODIPY TMR-X		6-((4,4-difluoro-1,3-dimethyl-5-(4-methoxyphenyl)-4- bora-3a,4a-diaza-s-indacene-2-propionyl)amino)hexanoic acid, succinimidyl ester	[N-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3-(2-{[5-(4-methoxyphenyl)-1H-pyrrol-2-yl-kappaN]methylene}-3,5-dimethyl-2H-pyrrol-4-yl-kappaN)propanamidato](difluoro)boron	C31H35BF2N4O6	COc1ccc(cc1)-c1ccc2C=C3C(C)=C(CCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)C(C)=[N+]3[B-](F)(F)n12	GRDQURHVJJVDRY-UHFFFAOYSA-N	608.44077	InChI=1S/C31H35BF2N4O6/c1-20-25(13-15-28(39)35-18-6-4-5-7-31(42)44-38-29(40)16-17-30(38)41)21(2)36-27(20)19-23-10-14-26(37(23)32(36,33)34)22-8-11-24(43-3)12-9-22/h8-12,14,19H,4-7,13,15-18H2,1-3H3,(H,35,39)				formula	C31H35BF2N4O6
chebi:132808				(8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoic acid		C20H32O5	(8S)-hydroperoxy-(14S,15R)-EET	C(CCC(O)=O)/C=C\\C[C@@H](/C=C/C=C\\C[C@H]1[C@@H](CCCCC)O1)OO	InChI=1S/C20H32O5/c1-2-3-7-14-18-19(24-18)15-10-6-9-13-17(25-23)12-8-4-5-11-16-20(21)22/h4,6,8-10,13,17-19,23H,2-3,5,7,11-12,14-16H2,1H3,(H,21,22)/b8-4-,10-6-,13-9+/t17-,18+,19-/m0/s1	(8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-eicosatrienoic acid	LUBTVGBPYONJJZ-ZYWZSPIWSA-N	352.466	(5Z,8S,9E,11Z)-8-hydroperoxy-13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,9,11-trienoic acid		chebi:64009	chebi:15904	chebi:73155	chebi:23899	chebi:61498		pmid	25293588;	;formula	C20H32O5
chebi:29277				dinitride(2-)		InChI=1S/N2/c1-2/q-2	N2(2-)	N2	BZZJUZUZJRQHLZ-UHFFFAOYSA-N	diazenediide	28.01348	dinitride(2-)	[N-]=[N-]		chebi:33266		gmelin	1565041;	;formula	N2
chebi:93900				LSM-4477		InChI=1S/C31H38N2O7/c1-5-6-11-19(2)16-20(3)17-21(4)30(38)32-22-18-31(39,29-28(40-29)27(22)37)15-10-8-7-9-12-25(36)33-26-23(34)13-14-24(26)35/h7-10,12,15-19,26,28-29,39H,5-6,11,13-14H2,1-4H3,(H,32,38)(H,33,36)/t19-,28?,29-,31+/m1/s1	XIZGHTZLVCHYJN-ZHLQSECCSA-N	550.644	C31H38N2O7	CCCC[C@@H](C)C=C(C)C=C(C)C(=O)NC1=C[C@]([C@H]2C(C1=O)O2)(C=CC=CC=CC(=O)NC3C(=O)CCC3=O)O		chebi:48953		lincs	LSM-4477;	;formula	C31H38N2O7
chebi:102305				N-[(2S,4aS,12aS)-5-methyl-2-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]ethanesulfonamide		InChI=1S/C23H34N4O6S/c1-4-34(30,31)24-16-5-8-20-18(13-16)23(29)26(3)19-7-6-17(33-21(19)15-32-20)14-22(28)27-11-9-25(2)10-12-27/h5,8,13,17,19,21,24H,4,6-7,9-12,14-15H2,1-3H3/t17-,19-,21+/m0/s1	RRCKKFPVDDPSKT-HFSMHLIXSA-N	494.606	C23H34N4O6S	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@H](O3)CC(=O)N4CCN(CC4)C)N(C2=O)C		chebi:35358		lincs	LSM-13658;	;formula	C23H34N4O6S
chebi:122756				1-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea		PGRNYZHGQKBFKV-OBWXTZQISA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C	C26H33FN4O5	InChI=1S/C26H33FN4O5/c1-16-13-31(18(3)32)17(2)15-36-23-11-10-19(12-20(23)25(33)30(4)14-24(16)35-5)28-26(34)29-22-9-7-6-8-21(22)27/h6-12,16-17,24H,13-15H2,1-5H3,(H2,28,29,34)/t16-,17+,24+/m0/s1	500.563		chebi:24995		lincs	LSM-34199;	;formula	C26H33FN4O5
chebi:92389				N-(4-hydroxyphenyl)eicosa-5,8,11,14-tetraenamide		C26H37NO2	IJBZOOZRAXHERC-UHFFFAOYSA-N	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC1=CC=C(C=C1)O	InChI=1S/C26H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)27-24-20-22-25(28)23-21-24/h6-7,9-10,12-13,15-16,20-23,28H,2-5,8,11,14,17-19H2,1H3,(H,27,29)	395.578		chebi:13248		lincs	LSM-2480;	;formula	C26H37NO2
chebi:64646				beta-amyloid polypeptide 40		DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVV	beta-amyloid 40	InChI=1S/C194H295N53O58S/c1-25-102(19)158(188(299)211-87-143(256)218-124(67-94(3)4)174(285)228-123(62-66-306-24)172(283)241-152(96(7)8)186(297)209-83-140(253)206-84-145(258)240-154(98(11)12)191(302)245-157(101(17)18)193(304)305)247-192(303)159(103(20)26-2)246-162(273)104(21)215-141(254)85-207-164(275)116(47-36-38-63-195)223-181(292)133(77-139(199)252)234-185(296)137(90-249)220-144(257)88-210-187(298)153(97(9)10)242-184(295)135(79-151(269)270)235-170(281)121(56-60-147(261)262)222-161(272)106(23)217-173(284)127(69-107-41-30-27-31-42-107)231-177(288)129(71-109-45-34-29-35-46-109)237-189(300)156(100(15)16)244-183(294)125(68-95(5)6)229-166(277)117(48-37-39-64-196)224-168(279)119(54-58-138(198)251)226-178(289)130(73-111-80-202-91-212-111)233-180(291)132(75-113-82-204-93-214-113)238-190(301)155(99(13)14)243-171(282)122(57-61-148(263)264)227-175(286)126(72-110-50-52-114(250)53-51-110)219-142(255)86-208-165(276)136(89-248)239-182(293)134(78-150(267)268)236-179(290)131(74-112-81-203-92-213-112)232-167(278)118(49-40-65-205-194(200)201)225-176(287)128(70-108-43-32-28-33-44-108)230-169(280)120(55-59-146(259)260)221-160(271)105(22)216-163(274)115(197)76-149(265)266/h27-35,41-46,50-53,80-82,91-106,115-137,152-159,248-250H,25-26,36-40,47-49,54-79,83-90,195-197H2,1-24H3,(H2,198,251)(H2,199,252)(H,202,212)(H,203,213)(H,204,214)(H,206,253)(H,207,275)(H,208,276)(H,209,297)(H,210,298)(H,211,299)(H,215,254)(H,216,274)(H,217,284)(H,218,256)(H,219,255)(H,220,257)(H,221,271)(H,222,272)(H,223,292)(H,224,279)(H,225,287)(H,226,289)(H,227,286)(H,228,285)(H,229,277)(H,230,280)(H,231,288)(H,232,278)(H,233,291)(H,234,296)(H,235,281)(H,236,290)(H,237,300)(H,238,301)(H,239,293)(H,240,258)(H,241,283)(H,242,295)(H,243,282)(H,244,294)(H,245,302)(H,246,273)(H,247,303)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,304,305)(H4,200,201,205)/t102-,103-,104-,105-,106-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,152-,153-,154-,155-,156-,157-,158-,159-/m0/s1	beta-amyloid protein 40	4329.80300	C194H295N53O58S	Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Val-Gly-Ser-Asn-Lys-Gly-Ala-Ile-Ile-Gly-Leu-Met-Val-Gly-Gly-Val-Val	L-alpha-aspartyl-L-alanyl-L-alpha-glutamyl-L-phenylalanyl-L-arginyl-L-histidyl-L-alpha-aspartyl-L-serylglycyl-L-tyrosyl-L-alpha-glutamyl-L-valyl-L-histidyl-L-histidyl-L-glutaminyl-L-lysyl-L-leucyl-L-valyl-L-phenylalanyl-L-phenylalanyl-L-alanyl-L-alpha-glutamyl-L-alpha-aspartyl-L-valylglycyl-L-seryl-L-asparaginyl-L-lysylglycyl-L-alanyl-L-isoleucyl-L-isoleucylglycyl-L-leucyl-L-methionyl-L-valylglycylglycyl-L-valyl-L-valine	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O	FEWOUVRMGWFWIH-ILZZQXMPSA-N		chebi:64645		kegg	C16514;	;pmid	17446087	15541300	18571334	16137568	11444969;	;formula	C194H295N53O58S;	;reaxys	21949886
chebi:108211				N-(2,4-dichlorophenyl)-4-phenylbenzamide		C19H13Cl2NO	342.219	C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC3=C(C=C(C=C3)Cl)Cl	LIVMUDVIMKFBTF-UHFFFAOYSA-N	InChI=1S/C19H13Cl2NO/c20-16-10-11-18(17(21)12-16)22-19(23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H,22,23)		chebi:22702		lincs	LSM-19588;	;formula	C19H13Cl2NO
chebi:81514				1,2,3,4,7,8,9-Heptachlorodibenzofuran		409.30700	PCDF 134	1,2,3,4,7,8,9-HpCDF	Clc1cc2oc3c(Cl)c(Cl)c(Cl)c(Cl)c3c2c(Cl)c1Cl	InChI=1S/C12HCl7O/c13-2-1-3-4(7(15)6(2)14)5-8(16)9(17)10(18)11(19)12(5)20-3/h1H	VEZCTZWLJYWARH-UHFFFAOYSA-N	C12HCl7O				cas	55673-89-7;	;kegg	C18112;	;formula	C12HCl7O
chebi:46611				phosphorothioic O,O,O-acid		OP(O)(O)=S	InChI=1S/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5)	RYYWUUFWQRZTIU-UHFFFAOYSA-N	thiophosphoric O,O,O-acid	P(S)(OH)3	H3O3PS	trihydroxidosulfidophosphorus	114.06178	phosphorothioic O,O,O-acid		chebi:46612		gmelin	184594;	;formula	H3O3PS
chebi:93789				2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid		InChI=1S/C24H20ClNO4/c1-30-18-12-8-16(9-13-18)22-21(24(28)29)19-4-2-3-5-20(19)23(27)26(22)14-15-6-10-17(25)11-7-15/h2-13,21-22H,14H2,1H3,(H,28,29)	COC1=CC=C(C=C1)C2C(C3=CC=CC=C3C(=O)N2CC4=CC=C(C=C4)Cl)C(=O)O	WJQMZXHQQRBUBD-UHFFFAOYSA-N	421.874	C24H20ClNO4				lincs	LSM-4303;	;formula	C24H20ClNO4
chebi:39311				pymetrozine		C10H11N5O	(E)-4,5-dihydro-6-methyl-4-((3-pyridinylmethylene)amino)-1,2,4-triazin-3(2H)-one	6-methyl-4-{[(1E)-pyridin-3-ylmethylene]amino}-4,5-dihydro-1,2,4-triazin-3(2H)-one	CC1=NNC(=O)N(C1)\\N=C\\c1cccnc1	QHMTXANCGGJZRX-WUXMJOGZSA-N	InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+	Pymetrozine	217.22744				pesticides	pymetrozine;	;kegg	C18590;	;formula	C10H11N5O;	;cas	123312-89-0;	;beilstein	7814151;	;reaxys	7814151;	;pmid	16339866	18330119
chebi:93399				LSM-3788		274.360	WRNKIDLXXXIELU-IEBWSBKVSA-N	CN1CC2=CC=CC=C2[C@H]3[C@H]1CC4=CNC5=CC=CC3=C45	C19H18N2	InChI=1S/C19H18N2/c1-21-11-12-5-2-3-6-14(12)19-15-7-4-8-16-18(15)13(10-20-16)9-17(19)21/h2-8,10,17,19-20H,9,11H2,1H3/t17-,19-/m1/s1				lincs	LSM-3788;	;formula	C19H18N2
chebi:117441				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		441.478	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=N4	C23H27N3O6	InChI=1S/C23H27N3O6/c1-30-13-22(29)26-14-5-6-19-17(8-14)18-9-16(31-20(12-27)23(18)32-19)10-21(28)25-11-15-4-2-3-7-24-15/h2-8,16,18,20,23,27H,9-13H2,1H3,(H,25,28)(H,26,29)/t16-,18-,20-,23+/m0/s1	CLWRRFDHWRUPJJ-LUFCQUEKSA-N				lincs	LSM-28890;	;formula	C23H27N3O6
chebi:67777				Z-Adrienyne, (rel)-		GGOGTQISOAHDFM-IKEITHOESA-N	threo-(3Z,9Z)-13-bromo-7,12-dichloropentadeca-3,9-dien-1-yn-6-ol	CC[C@@H](Br)[C@H](Cl)C\\C=C/C[C@@H](Cl)[C@H](O)C\\C=C/C#C	C15H21BrCl2O	368.13700	InChI=1S/C15H21BrCl2O/c1-3-5-6-11-15(19)14(18)10-8-7-9-13(17)12(16)4-2/h1,5-8,12-15,19H,4,9-11H2,2H3/b6-5-,8-7-/t12-,13-,14-,15-/m1/s1		chebi:30879		pmid	21338119;	;formula	C15H21BrCl2O
chebi:64355				posaconazole		C37H42F2N8O4	Noxafil	Sch 56592	700.77740	posaconazole	Schering 56592	2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-({4-[4-(4-{1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenoxy}methyl)-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol	CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@@H]3CO[C@](Cn4cncn4)(C3)c3ccc(F)cc3F)cc2)c1=O	RAGOYPUPXAKGKH-XAKZXMRKSA-N	InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1	SCH56592		chebi:35618		wikipedia	Posaconazole;	;kegg	D02555;	;formula	C37H42F2N8O4;	;drugbank	DB01263;	;cas	171228-49-2;	;patent	WO9517407	US5661151;	;pmid	22286158	22380765	22391534	21967490	22290952	22303909	21762211	22215361	22058198	22330929	22176629	22324990	22391464	22427614	22215487;	;reaxys	8379448
chebi:110131				N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		InChI=1S/C30H37N3O5/c1-21-18-33(22(2)20-34)30(36)26-16-24(11-7-10-23-8-5-4-6-9-23)17-31-28(26)38-27(21)19-32(3)29(35)25-12-14-37-15-13-25/h4-6,8-9,16-17,21-22,25,27,34H,10,12-15,18-20H2,1-3H3/t21-,22+,27+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	C30H37N3O5	519.633	NEJWGONYBYROJQ-OREGWCPLSA-N		chebi:35618		lincs	LSM-21558;	;formula	C30H37N3O5
chebi:55378				ketoimine		ketoimines		chebi:33272		
chebi:121381				5-(phenylmethyl)-3-(2-pyridinyl)-1,2,4-oxadiazole		C1=CC=C(C=C1)CC2=NC(=NO2)C3=CC=CC=N3	237.257	PWTJEKDYKXTIIR-UHFFFAOYSA-N	InChI=1S/C14H11N3O/c1-2-6-11(7-3-1)10-13-16-14(17-18-13)12-8-4-5-9-15-12/h1-9H,10H2	C14H11N3O				lincs	LSM-32824;	;formula	C14H11N3O
chebi:6389				Laudanosine		C21H27NO4	COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(OC)cc23)cc1OC	InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/t17-/m0/s1	KGPAYJZAMGEDIQ-KRWDZBQOSA-N	Laudanosine	357.444				cas	2688-77-9;	;kegg	C09558;	;knapsack	C00028454	C00001876;	;formula	C21H27NO4
chebi:105075				2-[[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]thio]methyl]-1,3-benzothiazole		CC1=CC=CC=C1N2C(=NN=C2SCC3=NC4=CC=CC=C4S3)C	InChI=1S/C18H16N4S2/c1-12-7-3-5-9-15(12)22-13(2)20-21-18(22)23-11-17-19-14-8-4-6-10-16(14)24-17/h3-10H,11H2,1-2H3	C18H16N4S2	352.479	JVHKCESNBIOLIT-UHFFFAOYSA-N				lincs	LSM-16438;	;formula	C18H16N4S2
chebi:8708				quetiapine fumarate		(C21H25N3O2S)2.C4H4O4	883.08860	InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+	2-(2-(4-Dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)ethanol fumarate (2:1) (salt)	ZTHJULTYCAQOIJ-WXXKFALUSA-N	[H+].[H+].[O-]C(=O)\\C=C\\C([O-])=O.OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12.OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12	bis{2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethoxy]ethanol} (2E)-but-2-enedioate	Seroquel				cas	111974-72-2;	;drugbank	DB01224;	;kegg	D00458;	;formula	(C21H25N3O2S)2.C4H4O4
chebi:129679				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		569.695	InChI=1S/C33H39N5O4/c1-22-17-38(23(2)21-39)33(41)28-16-26(35-32(40)15-25-19-37(4)29-8-6-5-7-27(25)29)9-10-30(28)42-31(22)20-36(3)18-24-11-13-34-14-12-24/h5-14,16,19,22-23,31,39H,15,17-18,20-21H2,1-4H3,(H,35,40)/t22-,23+,31+/m0/s1	NHCHRXXZNQAEEO-INEJIFKHSA-N	C33H39N5O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)CC5=CC=NC=C5)[C@H](C)CO				lincs	LSM-41230;	;formula	C33H39N5O4
chebi:37530		chebi:26035	chebi:8134		phosphatidylinositol 4-phosphate		PI(4)P	PtdIns4P		chebi:26036		pmid	16341241	18785997;	;formula	
chebi:25569				nocardic acid		nocardomycolic acid	nocardic acid		chebi:25438		
chebi:84270				N-propylbenzamide		benzoic acid N-propylamide	DYZWXBMTHNHXML-UHFFFAOYSA-N	InChI=1S/C10H13NO/c1-2-8-11-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)	C10H13NO	N-(n-propyl)benzamide	CCCNC(=O)c1ccccc1	163.21630	N-propylbenzamide		chebi:22702		cas	10546-70-0;	;reaxys	2044387;	;formula	C10H13NO;	;pmid	25518943
chebi:96054				1-[[(4R,5S)-8-(3-hydroxy-3-methylbut-1-ynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		InChI=1S/C24H37N3O6S/c1-7-12-25-23(29)26(6)15-21-17(2)14-27(18(3)16-28)34(31,32)22-9-8-19(13-20(22)33-21)10-11-24(4,5)30/h8-9,13,17-18,21,28,30H,7,12,14-16H2,1-6H3,(H,25,29)/t17-,18-,21-/m1/s1	495.634	CCCNC(=O)N(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC(C)(C)O)[C@H](C)CO)C	C24H37N3O6S	JAWXPOQCFIAERV-DBXWQHBBSA-N		chebi:35618		lincs	LSM-7433;	;formula	C24H37N3O6S
chebi:95263				4-(4-methoxyphenoxy)-2-(4-propoxyphenyl)quinazoline		UBKHWHLZLANWTL-UHFFFAOYSA-N	InChI=1S/C24H22N2O3/c1-3-16-28-19-10-8-17(9-11-19)23-25-22-7-5-4-6-21(22)24(26-23)29-20-14-12-18(27-2)13-15-20/h4-15H,3,16H2,1-2H3	C24H22N2O3	CCCOC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)OC4=CC=C(C=C4)OC	386.444		chebi:35618		lincs	LSM-6594;	;formula	C24H22N2O3
chebi:31023				(+/-)-Bocconarborine A		736.766	(+/-)-Bocconarborine A	InChI=1S/C44H36N2O9/c1-45-32(31-18-40-39(54-21-55-40)17-30(31)27-8-6-23-12-36-38(53-20-51-36)16-29(23)43(27)45)13-24(47)14-33-41-25(9-10-34(48-3)44(41)49-4)26-7-5-22-11-35-37(52-19-50-35)15-28(22)42(26)46(33)2/h5-12,15-18,32-33H,13-14,19-21H2,1-4H3/t32-,33+/m0/s1	MQZDOSAHCDNWQT-JHOUSYSJSA-N	C44H36N2O9	COc1ccc2-c3ccc4cc5OCOc5cc4c3N(C)[C@H](CC(=O)C[C@@H]3N(C)c4c(ccc5cc6OCOc6cc45)-c4cc5OCOc5cc34)c2c1OC				kegg	C12196;	;formula	C44H36N2O9
chebi:98220				methyl 2-[(1R,3R,4aR,9aS)-6-(1,3-benzodioxole-5-carbonylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate		C23H23NO8	HFIMGBHSBJMCIP-YKHKRFOZSA-N	COC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5	441.432	InChI=1S/C23H23NO8/c1-28-21(26)9-14-8-16-15-7-13(3-5-17(15)32-22(16)20(10-25)31-14)24-23(27)12-2-4-18-19(6-12)30-11-29-18/h2-7,14,16,20,22,25H,8-11H2,1H3,(H,24,27)/t14-,16-,20-,22+/m1/s1				lincs	LSM-9599;	;formula	C23H23NO8
chebi:64847				L-threonyl-AMP(1-)		C14H20N6O9P	447.31720	C[C@@H](O)[C@H](N)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	5'-adenylic acid L-threonine anhydride anion	L-threonyl-adenylate(1-)	5'-adenylic acid L-serine anhydride(1-)	L-threonyl-AMP	5'-O-[(L-threonyloxy)phosphinato]adenosine	5'-O-({[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy}phosphinato)adenosine	YYBNSQASHCKPHX-DWVDDHQFSA-M	InChI=1S/C14H21N6O9P/c1-5(21)7(15)14(24)29-30(25,26)27-2-6-9(22)10(23)13(28-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-7,9-10,13,21-23H,2,15H2,1H3,(H,25,26)(H2,16,17,18)/p-1/t5-,6-,7+,9-,10-,13-/m1/s1				metacyc	CPD-9994;	;formula	C14H20N6O9P
chebi:71006				12-O-acetyldigoxin		12beta-(acetyloxy)-3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide	RNBLZKNCMWHSIG-DXJNJSHLSA-N	Digoxin 12-acetate	Digoxigenin tridigitoxoside-12-acetate	822.97510	[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1	digoxin 12beta-acetate	InChI=1S/C43H66O15/c1-20-38(49)30(45)16-36(52-20)57-40-22(3)54-37(18-32(40)47)58-39-21(2)53-35(17-31(39)46)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(55-23(4)44)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,20-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27-,28-,29+,30+,31+,32+,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1	12-Acetyldigoxin	C43H66O15	Digoxin, 12-acetate		chebi:47622	chebi:38092		cas	20991-71-3;	;pmid	7691815	2825704;	;formula	C43H66O15
chebi:48951				cyclohexenone		C6H8O	cyclohexen-1-one		chebi:48953		formula	C6H8O
chebi:130255				(1S,2aR,8bR)-1-(hydroxymethyl)-N-propan-2-yl-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinoline-2-carboxamide		CC(C)NC(=O)N1[C@H]2CNC3=CC=CC=C3[C@H]2[C@H]1CO	MTJHDTCXBQPDGK-BFHYXJOUSA-N	InChI=1S/C15H21N3O2/c1-9(2)17-15(20)18-12-7-16-11-6-4-3-5-10(11)14(12)13(18)8-19/h3-6,9,12-14,16,19H,7-8H2,1-2H3,(H,17,20)/t12-,13+,14+/m0/s1	275.347	C15H21N3O2				lincs	LSM-41804;	;formula	C15H21N3O2
chebi:58830				(2S)-2-hydroxy-3-oxobutyl phosphate(2-)		CC(=O)[C@@H](O)COP([O-])([O-])=O	(3S)-3-hydroxy-4-(phosphonatooxy)butan-2-one	C4H7O6P	182.06850	1-deoxy-L-glycero-tetrulose 4-phosphate(2-)	InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/p-2/t4-/m0/s1	OKYHYXLCTGGOLM-BYPYZUCNSA-L	(2S)-2-hydroxy-3-oxobutyl phosphate				beilstein	11408093;	;formula	C4H7O6P
chebi:53350				sodium 2,4-dinitrobenzenesulfonate		DNBSO3Na	270.15200	C6H3N2NaO7S	sodium 2,4-dinitrobenzenesulfonate	Sodium 2,4-dinitrobenzenesulphonate	GSBYVRKLPCSLNV-UHFFFAOYSA-M	[Na+].[O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)S([O-])(=O)=O	2,4-dinitrobenzenesulfonic acid sodium salt	InChI=1S/C6H4N2O7S.Na/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12;/h1-3H,(H,13,14,15);/q;+1/p-1				cas	885-62-1;	;beilstein	6676807;	;pmid	374262	22741787	640719	342294;	;formula	C6H3N2NaO7S
chebi:130432				(2R)-2-[(4S,5S)-8-(1-cyclohexenyl)-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4CCCC4)[C@H](C)CO	C27H42N2O4S	HXWMLPVQOJFMRY-LZCXECNNSA-N	490.700	InChI=1S/C27H42N2O4S/c1-20-16-29(21(2)19-30)34(31,32)27-14-13-24(23-11-5-4-6-12-23)15-25(27)33-26(20)18-28(3)17-22-9-7-8-10-22/h11,13-15,20-22,26,30H,4-10,12,16-19H2,1-3H3/t20-,21+,26+/m0/s1		chebi:35618		lincs	LSM-41981;	;formula	C27H42N2O4S
chebi:91984				2-(methylamino)-N-[3-methyl-1-oxo-1-[2-[oxo-(phenylhydrazo)methyl]-1-pyrrolidinyl]butan-2-yl]propanamide		InChI=1S/C20H31N5O3/c1-13(2)17(22-18(26)14(3)21-4)20(28)25-12-8-11-16(25)19(27)24-23-15-9-6-5-7-10-15/h5-7,9-10,13-14,16-17,21,23H,8,11-12H2,1-4H3,(H,22,26)(H,24,27)	389.493	OIAFZXFQHCIAJL-UHFFFAOYSA-N	C20H31N5O3	CC(C)C(C(=O)N1CCCC1C(=O)NNC2=CC=CC=C2)NC(=O)C(C)NC		chebi:16670		lincs	LSM-1947;	;formula	C20H31N5O3
chebi:93063				5-(phenylmethoxymethyl)-7-(1-piperidinylmethyl)-8-quinolinol		362.466	CAHUZYYLADXTHI-UHFFFAOYSA-N	C23H26N2O2	C1CCN(CC1)CC2=C(C3=C(C=CC=N3)C(=C2)COCC4=CC=CC=C4)O	InChI=1S/C23H26N2O2/c26-23-19(15-25-12-5-2-6-13-25)14-20(21-10-7-11-24-22(21)23)17-27-16-18-8-3-1-4-9-18/h1,3-4,7-11,14,26H,2,5-6,12-13,15-17H2				lincs	LSM-3353;	;formula	C23H26N2O2
chebi:38149				19-oxo steroid		19-oxo steroids		chebi:35789		formula	
chebi:37427				ketoaldonolactone		ketoaldonolactones		chebi:37421		formula	
chebi:27096				trichlorobenzene		C6H3Cl3	Trichlorbenzol	trichlorobenzene				wikipedia	Trichlorobenzene;	;formula	C6H3Cl3
chebi:130778				1-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-methoxyphenyl)urea		590.668	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	InChI=1S/C32H38N4O7/c1-20-15-36(21(2)18-37)31(38)25-6-5-7-26(34-32(39)33-23-9-11-24(40-4)12-10-23)30(25)43-29(20)17-35(3)16-22-8-13-27-28(14-22)42-19-41-27/h5-14,20-21,29,37H,15-19H2,1-4H3,(H2,33,34,39)/t20-,21-,29-/m1/s1	C32H38N4O7	QWIQMHSQTXUQBK-GVNDJSPXSA-N				lincs	LSM-42327;	;formula	C32H38N4O7
chebi:99542				2-[(1R,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide		InChI=1S/C31H35N3O5/c1-34(2)18-30(37)33-23-12-13-27-25(14-23)26-15-24(38-28(19-35)31(26)39-27)16-29(36)32-17-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-14,24,26,28,31,35H,15-19H2,1-2H3,(H,32,36)(H,33,37)/t24-,26-,28+,31+/m0/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	BRDKARYWUSDFKE-XYKPQQNDSA-N	529.628	C31H35N3O5				lincs	LSM-10921;	;formula	C31H35N3O5
chebi:50603				N-formyl-L-tyrosine		209.19868	[H]C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	N-formyl-L-tyrosine	InChI=1S/C10H11NO4/c12-6-11-9(10(14)15)5-7-1-3-8(13)4-2-7/h1-4,6,9,13H,5H2,(H,11,12)(H,14,15)/t9-/m0/s1	C10H11NO4	ROUWPHMRHBMAFE-VIFPVBQESA-N	(2S)-2-(formylamino)-3-(4-hydroxyphenyl)propanoic acid		chebi:90090	chebi:50759		beilstein	2807720;	;formula	C10H11NO4
chebi:20664				5beta-cholane		[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC	330.59028	QSHQKIURKJITMZ-OBUPQJQESA-N	5beta-cholane	InChI=1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18+,19+,20-,21+,22+,23+,24-/m1/s1	C24H42		chebi:35519		beilstein	2048472;	;formula	C24H42
chebi:31705				iodixanol		CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I	iodixanolum	5,5'-[(2-hydroxypropane-1,3-diyl)bis(acetylimino)]bis[N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide]	5,5'-((2-hydroxytrimethylene)bis(acetylimino))bis(N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide)	C35H44I6N6O15	NBQNWMBBSKPBAY-UHFFFAOYSA-N	iodixanol	InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)	1550.18190				wikipedia	Iodixanol;	;beilstein	7245697;	;lincs	LSM-4960;	;kegg	D01474;	;formula	C35H44I6N6O15;	;cas	92339-11-2;	;drugbank	DB01249
chebi:79954				trans-2-(4-Methoxyphenyl)-3-(4-nitrophenyl)oxirane		COc1ccc(cc1)[C@@H]1O[C@H]1c1ccc(cc1)[N+]([O-])=O	CTPLJPLKYKCNAY-GJZGRUSLSA-N	C15H13NO4	271.26800	InChI=1S/C15H13NO4/c1-19-13-8-4-11(5-9-13)15-14(20-15)10-2-6-12(7-3-10)16(17)18/h2-9,14-15H,1H3/t14-,15-/m0/s1	trans-4-Methoxy-4'-nitrostilbene oxide				kegg	C15457;	;formula	C15H13NO4
chebi:63093				purine-6-carboxylic acid		C6H4N4O2	7(9)H-purine-6-carboxylic acid	9H-purine-6-carboxylic acid	6-carboxypurine	164.12160	CIEQXUBLKKQRIS-UHFFFAOYSA-N	1H-purine-6-carboxylic acid	InChI=1S/C6H4N4O2/c11-6(12)4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,11,12)(H,7,8,9,10)	OC(=O)c1ncnc2[nH]cnc12	Purin-6-carbonsaeure		chebi:38667		reaxys	610875;	;formula	C6H4N4O2
chebi:110095				N-[[(2R,3R)-8-(4-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide		499.562	DGDCFHNDGOPSJV-RRQZXNHTSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)C4=CN=CC=C4)[C@H](C)CO	C28H29N5O4	InChI=1S/C28H29N5O4/c1-18-15-33(19(2)17-34)28(36)24-11-23(21-8-6-20(12-29)7-9-21)14-31-26(24)37-25(18)16-32(3)27(35)22-5-4-10-30-13-22/h4-11,13-14,18-19,25,34H,15-17H2,1-3H3/t18-,19-,25+/m1/s1				lincs	LSM-21522;	;formula	C28H29N5O4
chebi:90881				irinotecan hydrochloride hydrate		irinotecan hydrochloride trihydrate	(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate hydrochloride--water (1/3)	ONIVYDE	U-101,440E	Irinotecan hydrochloride	InChI=1S/C33H38N4O6.ClH.3H2O/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;;;;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H;3*1H2/t33-;;;;/m0..../s1	irinotecan monohydrochloride trihydrate	Camptosar	CPT-11	1-[1-({[(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl]oxy}carbonyl)piperidin-4-yl]piperidin-1-ium chloride--water (1/3)	677.186	CPT 11	C33H45ClN4O9	KLEAIHJJLUAXIQ-JDRGBKBRSA-N	C1(=CC=C2C(=C1)C(=C3C(=N2)C=4N(C3)C(C5=C(C4)[C@](C(OC5)=O)(CC)O)=O)CC)OC(=O)N6CCC(CC6)N7CCCCC7.Cl.O.O.O				wikipedia	Irinotecan;	;kegg	D01061;	;formula	C33H45ClN4O9;	;cas	136572-09-3;	;drugbank	DB00762;	;pmid	26656185	24585045	24190390	26309154	26531131	26352218	26526067	25248893	25233635	25750295	24424522	26540095	26706406	23984532;	;reaxys	4838283
chebi:97532				N-[(2R,3S,6R)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide		328.405	C16H28N2O5	CN(C)C(=O)C[C@H]1CC[C@@H]([C@@H](O1)CO)NC(=O)C2CCOCC2	InChI=1S/C16H28N2O5/c1-18(2)15(20)9-12-3-4-13(14(10-19)23-12)17-16(21)11-5-7-22-8-6-11/h11-14,19H,3-10H2,1-2H3,(H,17,21)/t12-,13+,14+/m1/s1	WYRQMVCVXSYSKJ-RDBSUJKOSA-N				lincs	LSM-8911;	;formula	C16H28N2O5
chebi:111023				1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		DYIGNVBEUCFAEB-KJZXJLKKSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C	558.686	InChI=1S/C30H43FN4O5/c1-20-17-35(21(2)19-36)29(37)26-16-25(33-30(38)32-24-11-9-23(31)10-12-24)13-14-27(26)40-22(3)8-6-7-15-39-28(20)18-34(4)5/h9-14,16,20-22,28,36H,6-8,15,17-19H2,1-5H3,(H2,32,33,38)/t20-,21+,22-,28+/m0/s1	C30H43FN4O5		chebi:24995		lincs	LSM-22466;	;formula	C30H43FN4O5
chebi:27908		chebi:1745	chebi:20268		4,5-dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one				chebi:22950		kegg	C06066;	;formula	
chebi:74018				leukotriene E3		C23H39NO5S	CCCCCCCC\\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O	(5S,6R,7E,9E,11Z)-6-(L-cystein-S-yl)-5-hydroxyicosa-7,9,11-trienoic acid	14,15-dihydro-LTE4	KRTWHKZMWCZCIK-VRZYSOTLSA-N	14,15-dihydro-leukotriene E4	InChI=1S/C23H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h9-13,16,19-21,25H,2-8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1	(5S,6R,7E,9E,11Z)-6-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11-trienoic acid	441.62400	LTE3		chebi:36164	chebi:27532	chebi:35681	chebi:25029	chebi:83822		hmdb	HMDB02355;	;pmid	7053383	6116705	6895224	6273168;	;formula	C23H39NO5S;	;reaxys	5999071
chebi:121270				N-[(1S)-1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]-2-(4-chlorophenoxy)-2-methylpropanamide		C21H24ClN3O2S	CC(C)(C(=O)N[C@@H](CCSC)C1=NC2=CC=CC=C2N1)OC3=CC=C(C=C3)Cl	417.954	InChI=1S/C21H24ClN3O2S/c1-21(2,27-15-10-8-14(22)9-11-15)20(26)25-18(12-13-28-3)19-23-16-6-4-5-7-17(16)24-19/h4-11,18H,12-13H2,1-3H3,(H,23,24)(H,25,26)/t18-/m0/s1	PDHKEIHUWAHPJN-SFHVURJKSA-N				lincs	LSM-32713;	;formula	C21H24ClN3O2S
chebi:107576				N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-piperidinecarboxamide		IQFVZEAIOKMHBE-UHFFFAOYSA-N	C24H26N6O	414.504	InChI=1S/C24H26N6O/c1-16-13-20(29-28-16)15-30-12-4-5-18(14-30)24(31)25-19-10-8-17(9-11-19)23-26-21-6-2-3-7-22(21)27-23/h2-3,6-11,13,18H,4-5,12,14-15H2,1H3,(H,25,31)(H,26,27)(H,28,29)	CC1=CC(=NN1)CN2CCCC(C2)C(=O)NC3=CC=C(C=C3)C4=NC5=CC=CC=C5N4				lincs	LSM-18932;	;formula	C24H26N6O
chebi:73379				Ala-Phe-Trp-Asn		C27H32N6O6	AFWN	L-Ala-L-Phe-L-Trp-L-Asn	InChI=1S/C27H32N6O6/c1-15(28)24(35)31-20(11-16-7-3-2-4-8-16)25(36)32-21(26(37)33-22(27(38)39)13-23(29)34)12-17-14-30-19-10-6-5-9-18(17)19/h2-10,14-15,20-22,30H,11-13,28H2,1H3,(H2,29,34)(H,31,35)(H,32,36)(H,33,37)(H,38,39)/t15-,20-,21-,22-/m0/s1	536.57960	PPSSXNJBIKWOLE-JNHSIYEJSA-N	C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(O)=O	A-F-W-N	L-alanyl-L-phenylalanyl-L-tryptophyl-L-asparagine		chebi:48030		formula	C27H32N6O6
chebi:2500				Aescin		C55H86O24	C\\C=C(\\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C	AXNVHPCVMSNXNP-OXPBSUTMSA-N	Aescin	InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1	1131.259	Escin				cas	6805-41-0;	;kegg	D07912	C08921;	;knapsack	C00003497;	;formula	C55H86O24
chebi:110497				2-[(1R,3S,4aS,9aR)-6-[[(4-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)F)CO)CC(=O)O	MPRUPAINZQILBH-LBLLVPRASA-N	416.400	C21H21FN2O6	InChI=1S/C21H21FN2O6/c22-11-1-3-12(4-2-11)23-21(28)24-13-5-6-17-15(7-13)16-8-14(9-19(26)27)29-18(10-25)20(16)30-17/h1-7,14,16,18,20,25H,8-10H2,(H,26,27)(H2,23,24,28)/t14-,16-,18+,20+/m0/s1				lincs	LSM-21944;	;formula	C21H21FN2O6
chebi:52766				rhodamine green 6-isomer		QQEYEWAWPJNTTJ-UHFFFAOYSA-O	Nc1ccc2c(-c3cc(ccc3C(O)=O)C(O)=O)c3ccc(=[NH2+])cc3oc2c1	375.35420	InChI=1S/C21H14N2O5/c22-11-2-5-14-17(8-11)28-18-9-12(23)3-6-15(18)19(14)16-7-10(20(24)25)1-4-13(16)21(26)27/h1-9,22H,23H2,(H,24,25)(H,26,27)/p+1	C21H15N2O5	6-amino-9-(2,5-dicarboxyphenyl)-3H-xanthen-3-iminium				formula	C21H15N2O5
chebi:127704				(1R,5S)-6-[(3-methoxyphenyl)methyl]-7-[4-(2-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		InChI=1S/C26H28N2O/c1-18-6-3-4-9-23(18)20-10-12-21(13-11-20)26-24-15-27-16-25(26)28(24)17-19-7-5-8-22(14-19)29-2/h3-14,24-27H,15-17H2,1-2H3/t24-,25+,26?	384.514	C26H28N2O	OYELXRJYEAPJAX-IQCGEYIDSA-N	CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4CC5=CC(=CC=C5)OC				lincs	LSM-39261;	;formula	C26H28N2O
chebi:115518				2,6-dimethyl-4-(4-phenyl-2-quinolinyl)morpholine		UZXIGSNSCQTFTO-UHFFFAOYSA-N	318.413	CC1CN(CC(O1)C)C2=NC3=CC=CC=C3C(=C2)C4=CC=CC=C4	InChI=1S/C21H22N2O/c1-15-13-23(14-16(2)24-15)21-12-19(17-8-4-3-5-9-17)18-10-6-7-11-20(18)22-21/h3-12,15-16H,13-14H2,1-2H3	C21H22N2O				lincs	LSM-26975;	;formula	C21H22N2O
chebi:103745				1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea		590.668	InChI=1S/C32H38N4O7/c1-20-15-36(21(2)18-37)31(38)26-14-24(34-32(39)33-23-6-9-25(40-4)10-7-23)8-12-27(26)43-30(20)17-35(3)16-22-5-11-28-29(13-22)42-19-41-28/h5-14,20-21,30,37H,15-19H2,1-4H3,(H2,33,34,39)/t20-,21+,30+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	C32H38N4O7	NGRSXEMLDRQNMH-KSWJDTNCSA-N				lincs	LSM-15089;	;formula	C32H38N4O7
chebi:49290				gamma-humulene		FNXUOGPQAOCFKU-UHFFFAOYSA-N	gamma-Humulen	InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3	humula-1(11),4(13),5-triene	[H]C1=CC(=C)CCC=C(C)CCCC1(C)C	1,8,8-trimethyl-5-methylenecycloundeca-1,6-diene	1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene	gamma-humulene	C15H24	204.35106		chebi:49289		formula	C15H24
chebi:76948				ent-manool		C[C@](O)(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)C=C	InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m1/s1	(13S)-ent-manool	290.48340	(3S)-3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-1-en-3-ol	C20H34O	ent-manool	ent-labda-8(17),14-dien-13R-ol	CECREIRZLPLYDM-LFGUQSLTSA-N		chebi:26878		reaxys	6177562;	;metacyc	CPD-14032;	;formula	C20H34O;	;pmid	21290071
chebi:114272				N-[1-[(4-fluorophenyl)methyl]-4-pyrazolyl]-5-(2-furanyl)-3-isoxazolecarboxamide		C1=COC(=C1)C2=CC(=NO2)C(=O)NC3=CN(N=C3)CC4=CC=C(C=C4)F	GELZXFQZAOXTDI-UHFFFAOYSA-N	352.320	C18H13FN4O3	InChI=1S/C18H13FN4O3/c19-13-5-3-12(4-6-13)10-23-11-14(9-20-23)21-18(24)15-8-17(26-22-15)16-2-1-7-25-16/h1-9,11H,10H2,(H,21,24)				lincs	LSM-25732;	;formula	C18H13FN4O3
chebi:92454				5-chloro-N-(6-phenylhexyl)-1-naphthalenesulfonamide		C22H24ClNO2S	401.951	YUXMTDYHFPRPLG-UHFFFAOYSA-N	C1=CC=C(C=C1)CCCCCCNS(=O)(=O)C2=CC=CC3=C2C=CC=C3Cl	InChI=1S/C22H24ClNO2S/c23-21-15-8-14-20-19(21)13-9-16-22(20)27(25,26)24-17-7-2-1-4-10-18-11-5-3-6-12-18/h3,5-6,8-9,11-16,24H,1-2,4,7,10,17H2				lincs	LSM-2565;	;formula	C22H24ClNO2S
chebi:38506				2-isopropylphenol		2-(propan-2-yl)phenol	o-Isopropylphenol	136.19098	CRBJBYGJVIBWIY-UHFFFAOYSA-N	1-Hydroxy-2-isopropylbenzene	o-Cumenol	2-(1-Methylethyl)phenol	C9H12O	o-Hydroxycumene	InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3	CC(C)c1ccccc1O				pmid	7811094	14758593;	;agr	IND92001800;	;hmdb	HMDB32029;	;formula	C9H12O;	;cas	88-69-7;	;beilstein	1363322;	;reaxys	1363322;	;metacyc	CPD-14150
chebi:120494				N-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-pyridinecarboxamide		402.404	RSXIBWUIMVLNRR-UHFFFAOYSA-N	InChI=1S/C22H18N4O4/c1-28-18-8-5-16(13-19(18)29-2)22-25-20(26-30-22)14-3-6-17(7-4-14)24-21(27)15-9-11-23-12-10-15/h3-13H,1-2H3,(H,24,27)	C22H18N4O4	COC1=C(C=C(C=C1)C2=NC(=NO2)C3=CC=C(C=C3)NC(=O)C4=CC=NC=C4)OC				lincs	LSM-31937;	;formula	C22H18N4O4
chebi:72835				1,2-dihexadecanoyl-sn-glycero-3-phospho-D-myo-inositol(1-)		(2R)-2,3-bis(hexadecanoyloxy)propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	dipalmitoyl-L-1-phosphatidyl-inositol	C41H78O13P	IBUKXRINTKQBRQ-KCKFLZCVSA-M	PI(16:0/16:0)	InChI=1S/C41H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50)/p-1/t33-,36-,37-,38+,39-,40-,41-/m1/s1	810.02400	1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	1,2-dipalmitoyl-sn-glycero-3-phospho-D-myo-inositol(1-)		chebi:74231	chebi:64875		metacyc	CPD66-45;	;formula	C41H78O13P
chebi:98883				2-[(1S,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		540.605	InChI=1S/C28H29FN2O6S/c1-17(18-5-3-2-4-6-18)30-27(33)15-21-14-24-23-13-20(9-12-25(23)37-28(24)26(16-32)36-21)31-38(34,35)22-10-7-19(29)8-11-22/h2-13,17,21,24,26,28,31-32H,14-16H2,1H3,(H,30,33)/t17-,21-,24-,26-,28+/m0/s1	C28H29FN2O6S	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	SUQCIPRCFCPKOO-NEYRPFOQSA-N		chebi:35358		lincs	LSM-10262;	;formula	C28H29FN2O6S
chebi:82234				Buthidazole		InChI=1S/C10H16N4O2S/c1-10(2,3)7-11-12-8(17-7)14-6(15)5-13(4)9(14)16/h6,15H,5H2,1-4H3	256.32500	CN1CC(O)N(C1=O)c1nnc(s1)C(C)(C)C	C10H16N4O2S	SWMGXKSQWDSBKV-UHFFFAOYSA-N				cas	55511-98-3;	;kegg	C19112;	;formula	C10H16N4O2S
chebi:93132				3,4-dihydro-2H-pyrano[2,3-b]quinolin-7-yl-(4-methoxycyclohexyl)methanone		C20H23NO3	InChI=1S/C20H23NO3/c1-23-17-7-4-13(5-8-17)19(22)14-6-9-18-16(11-14)12-15-3-2-10-24-20(15)21-18/h6,9,11-13,17H,2-5,7-8,10H2,1H3	QOTAQTRFJWLFCR-UHFFFAOYSA-N	COC1CCC(CC1)C(=O)C2=CC3=CC4=C(N=C3C=C2)OCCC4	325.402				lincs	LSM-3443;	;formula	C20H23NO3
chebi:23267		chebi:35074		cis-1,2-dihydroxy-1,2-dihydro-7-methylnaphthalene		Cc1ccc2C=C[C@H](O)[C@H](O)c2c1	InChI=1S/C11H12O2/c1-7-2-3-8-4-5-10(12)11(13)9(8)6-7/h2-6,10-13H,1H3/t10-,11+/m0/s1	cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene	C11H12O2	cis-1,2-dihydroxy-1,2-dihydro-7-methylnaphthalene	ISBMHLUJIIODOL-WDEREUQCSA-N	176.212				cas	127926-10-7;	;um-bbd_compid	c0704;	;kegg	C14102;	;formula	C11H12O2
chebi:34864				N-(p-Nitrobenzyl)phthalimide		C15H10N2O4	[O-][N+](=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1	2-(4-Nitrobenzyl)isoindole-1,3-dione	N-(p-Nitrobenzyl)phthalimide	QKWWUOQTLINZES-UHFFFAOYSA-N	282.251	InChI=1S/C15H10N2O4/c18-14-12-3-1-2-4-13(12)15(19)16(14)9-10-5-7-11(8-6-10)17(20)21/h1-8H,9H2				cas	62133-07-7;	;kegg	C14265;	;formula	C15H10N2O4
chebi:59100				9,9,9-trimethylisoeugenol		HOVIWFSVMUOTIZ-BQYQJAHWSA-N	COc1cc(ccc1O)\\C=C\\C(C)(C)C	InChI=1S/C13H18O2/c1-13(2,3)8-7-10-5-6-11(14)12(9-10)15-4/h5-9,14H,1-4H3/b8-7+	4-[(1E)-3,3-dimethylbut-1-en-1-yl]-2-methoxyphenol	C13H18O2	206.28080				beilstein	8832839;	;pmid	9084914;	;formula	C13H18O2;	;reaxys	8832839
chebi:85962				1,2-dioleoyl-sn-glycero-3-phospho-N-methylethanolamine		(9R,20Z)-6-hydroxy-6,12-dioxo-5,7,11-trioxa-2-aza-6lambda(5)-phosphanonacos-20-en-9-yl (9Z)-octadec-9-enoate	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-N-methylethanolamine	PE-NMe(18:1/18:1)	758.06030	PE-NMe(18:1(9Z)/18:1(9Z))	C42H80NO8P	MMPE(18:1(9Z)/18:1(9Z))	1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine-N-monomethyl	InChI=1S/C42H80NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,40,43H,4-17,22-39H2,1-3H3,(H,46,47)/b20-18-,21-19-/t40-/m1/s1	LPXFOQGBESUDAX-NLEYBKGJSA-N	N-Methyl-1,2-dioleoylphosphatidylethanolamine		chebi:64596		cas	96687-23-9;	;hmdb	HMDB10565;	;pmid	12431977	15927961;	;formula	C42H80NO8P;	;lipid_maps_instance	LMGP02010338
chebi:82351				6-Nitrochrysene		[O-][N+](=O)c1cc2c3ccccc3ccc2c2ccccc12	273.28540	UAWLTQJFZUYROA-UHFFFAOYSA-N	C18H11NO2	InChI=1S/C18H11NO2/c20-19(21)18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H				cas	7496-02-8;	;kegg	C19271;	;formula	C18H11NO2
chebi:2733				Anisatin		328.315	C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(COC3=O)[C@@](C)(O)[C@@H]3C[C@@]12[C@@H](O)C(=O)O3	GEVWHIDSUOMVRI-QHRGTXDDSA-N	InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8?,9+,12+,13+,14+,15-/m1/s1	Anisatin	C15H20O8		chebi:18946		cas	5230-87-5;	;kegg	C09294;	;knapsack	C00003212;	;formula	C15H20O8
chebi:125761				(6S,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C21H24N2O4S/c1-14-5-3-4-6-17(14)15-7-9-16(10-8-15)21-18-11-22(28(2,26)27)12-20(25)23(18)19(21)13-24/h3-10,18-19,21,24H,11-13H2,1-2H3/t18-,19+,21+/m1/s1	400.493	CC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)S(=O)(=O)C	IMRBVWRRZLZKRA-DYXWJJEUSA-N	C21H24N2O4S				lincs	LSM-37330;	;formula	C21H24N2O4S
chebi:88154				alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide		C22H37NO18R2	alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide	alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-ceramide	alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)OC[C@@H]([C@@H](*)O)NC(=O)*	alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-ceramide	603.526	alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		chebi:36508		formula	C22H37NO18R2
chebi:81868				Hydroxymalonyl-[acp]		O[C@H](C(O)=O)C(=O)S[*]	(2R)-Hydroxymalonyl-[acp]	C3H3O4S	135.11900	Hydroxymalonyl-ACP				kegg	C18617;	;formula	C3H3O4S
chebi:31934				Omeprazole sodium		C17H18N3O3S.Na	Omeprazole sodium				cas	95510-70-6	142706-19-2;	;kegg	D01207;	;formula	C17H18N3O3S.Na
chebi:74562				valpromide		Depamide	2-propylpentanamide	CCCC(CCC)C(N)=O	InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)	VPM	2-ethylvaleramide	VPD	OMOMUFTZPTXCHP-UHFFFAOYSA-N	C8H17NO	143.22670		chebi:29348		wikipedia	Valpromide;	;pdbechem	VPR;	;kegg	D02766;	;formula	C8H17NO;	;cas	2430-27-5;	;drugbank	DB04165;	;reaxys	1750444;	;metacyc	CPD-10097;	;pmid	2029804	3094569	3131112	9551843
chebi:72998		chebi:73795		1-hexadecanoyl-sn-glycero-3-phosphocholine		GPC(16:0)	Lysophosphatidylcholine(16:0)	1-palmitoyl-phosphatidylcholine	1-palmitoyl-GPC	LysoPC(16:0)	LPC(16:0/0:0)	LPC 16:0/0:0	(2R)-3-(hexadecanoyloxy)-2-hydroxypropyl 2-(trimethylammonio)ethyl phosphate	GPC(16:0/0:0)	1-hexadecanoyl-sn-glycero-3-phosphocholine	C24H50NO7P	1-16:0-lysophosphatidylcholine	LysoPC 16:0/0:0	(2R)-2-hydroxy-3-(hexadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	1-hexadecanoyl-2-lysophosphatidylcholine	495.63010	1-palmitoyl-2-lysophosphatidylcholine	16:0 LYSO-PC	LyPC(16:0/0:0)	1-palmitoyl-2-hydroxy-sn-glycero-3-phosphocholine	1-palmitoylphosphatidylcholine	1-16:0-lysoPC	PC(16:0/0:0)	LPC(16:0)	1-palmitoyl-GPC (16:0)	lysophosphatidylcholine(16:0/0:0)	CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C	1-palmitoyl-sn-glycero-3-phosphocholine	InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1	LysoPC(16:0/0:0)	ASWBNKHCZGQVJV-HSZRJFAPSA-N	LyPC(16:0)		chebi:64563		hmdb	HMDB10382;	;formula	C24H50NO7P	495.63010;	;lipid_maps_instance	LMGP01050018;	;cas	14863-27-5;	;metacyc	CPD-8343;	;reaxys	3573387
chebi:94148				(3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]carboxamide		C1CCCC(CC1)(C#CC2=CC3=C(C=C2)NC(=O)[C@@]34[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N)O	C44H43N3O7	ADMHUAXYRSOXQM-DRVGFJBOSA-N	725.830	InChI=1S/C44H43N3O7/c45-40(49)35-37-41(50)54-38(30-13-7-4-8-14-30)36(29-11-5-3-6-12-29)47(37)39(31-16-18-32(19-17-31)53-26-25-48)44(35)33-27-28(15-20-34(33)46-42(44)51)21-24-43(52)22-9-1-2-10-23-43/h3-8,11-20,27,35-39,48,52H,1-2,9-10,22-23,25-26H2,(H2,45,49)(H,46,51)/t35-,36-,37-,38+,39+,44-/m1/s1				lincs	LSM-4762;	;formula	C44H43N3O7
chebi:50937				potassium tetraethynylborate		PESUPMNSZGLKJA-UHFFFAOYSA-N	C8H4BK	[K+].C#C[B-](C#C)(C#C)C#C	potassium tetraethynylborate(1-)	150.02666	InChI=1S/C8H4B.K/c1-5-9(6-2,7-3)8-4;/h1-4H;/q-1;+1		chebi:73477		beilstein	4005275;	;gmelin	574280;	;formula	C8H4BK
chebi:51644				benzeneboronic acid cyclic [(m-chlorophenoxy)methyl]ethylene ester		PCBYDAHNTZBILE-UHFFFAOYSA-N	4-((m-chlorophenoxy)methyl)-2-phenyl-1,3-dioxa-2-boracyclopentane	C15H14BClO3	Clc1cccc(OCC2COB(O2)c2ccccc2)c1	Benzeneboronic acid, cyclic ((m-chlorophenoxy)methyl)ethylene ester	4-[(3-chlorophenoxy)methyl]-2-phenyl-1,3,2-dioxaborolane	InChI=1S/C15H14BClO3/c17-13-7-4-8-14(9-13)18-10-15-11-19-16(20-15)12-5-2-1-3-6-12/h1-9,15H,10-11H2	288.53356		chebi:35618		cas	2170-23-2;	;beilstein	3036840;	;formula	C15H14BClO3
chebi:57450				5(S)-HPETE(1-)		JNUUNUQHXIOFDA-JGKLHWIESA-M	C20H31O4	(5S)-hydroperoxy-(6E,8Z,11Z,14Z)-eicosatetraenoate	InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1	(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate	5(S)-HPETE anion	CCCCC\\C=C/C\\C=C/C\\C=C/C=C/[C@H](CCCC([O-])=O)OO	335.45770		chebi:59720		hmdb	HMDB11135;	;formula	C20H31O4
chebi:116866				4-(dimethylamino)-3-[(phenylmethoxyamino)methylideneamino]-2-thieno[2,3-b]pyridinecarboxylic acid ethyl ester		C20H22N4O3S	CCOC(=O)C1=C(C2=C(C=CN=C2S1)N(C)C)N=CNOCC3=CC=CC=C3	InChI=1S/C20H22N4O3S/c1-4-26-20(25)18-17(16-15(24(2)3)10-11-21-19(16)28-18)22-13-23-27-12-14-8-6-5-7-9-14/h5-11,13H,4,12H2,1-3H3,(H,22,23)	LLBPKAIWBYHSTJ-UHFFFAOYSA-N	398.481				lincs	LSM-28317;	;formula	C20H22N4O3S
chebi:38792				azocane		C7H15N	azacyclooctane	heptamethylenimine	heptamethyleneimine	QXNDZONIWRINJR-UHFFFAOYSA-N	C1CCCNCCC1	113.20074	azocane	octahydroazocine	perhydroazocine	InChI=1S/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2				cas	1121-92-2;	;beilstein	102615;	;gmelin	130714;	;formula	C7H15N
chebi:4905				Etidocaine hydrochloride		Duranest	Etidocaine hydrochloride	C17H29N2O.Cl				cas	36637-19-1;	;kegg	D00737;	;formula	C17H29N2O.Cl
chebi:81815				Sethoxydim		InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3/b18-14+	CSPPKDPQLUUTND-NBVRZTHBSA-N	CCCC(=N/OCC)\\C1=C(O)CC(CC(C)SCC)CC1=O	C17H29NO3S	327.48200				cas	74051-80-2;	;kegg	C18539;	;formula	C17H29NO3S
chebi:38156				avenic acid B		N-[(3S)-3-carboxy-3-hydroxypropyl]-L-homoserine	OCC[C@H](NCC[C@H](O)C(O)=O)C(O)=O	221.20784	InChI=1S/C8H15NO6/c10-4-2-5(7(12)13)9-3-1-6(11)8(14)15/h5-6,9-11H,1-4H2,(H,12,13)(H,14,15)/t5-,6-/m0/s1	YVTYLIZWVFUUMH-WDSKDSINSA-N	C8H15NO6		chebi:35692		beilstein	5016172;	;formula	C8H15NO6
chebi:128868				N-[[(2S,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide		C23H30N2O4	InChI=1S/C23H30N2O4/c1-29-14-21(27)24-12-19-22(20(13-26)25(19)23(28)18-10-11-18)17-8-6-16(7-9-17)15-4-2-3-5-15/h4,6-9,18-20,22,26H,2-3,5,10-14H2,1H3,(H,24,27)/t19-,20-,22-/m1/s1	COCC(=O)NC[C@@H]1[C@H]([C@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4	398.496	QFILKHAMRPHMJJ-KCZVDYSFSA-N				lincs	LSM-40420;	;formula	C23H30N2O4
chebi:16440		chebi:7311	chebi:21755		N-methyl-L-glutamic acid		N-methylglutamic acid	XLBVNMSMFQMKEY-BYPYZUCNSA-N	C6H11NO4	InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1	CN[C@@H](CCC(O)=O)C(O)=O	(2S)-2-(methylamino)pentanedioic acid	161.15588	N-methyl-L-glutamic acid	N-Methyl-L-glutamic acid		chebi:21752		wikipedia	N-Methyl-L-glutamic_acid;	;kegg	C01046;	;formula	C6H11NO4;	;cas	35989-16-3;	;pmid	5905132;	;reaxys	2357675
chebi:26563				ribose triphosphate		ribose triphosphate	ribose triphosphates	C5H13O14P3				formula	C5H13O14P3
chebi:67951				3-oxo-23-hydroxyurs-12-en-28-oic acid		InChI=1S/C30H46O4/c1-18-9-14-30(25(33)34)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h7,18-19,21-22,24,31H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21-,22-,24+,26+,27+,28-,29-,30+/m1/s1	C30H46O4	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O	23-hydroxy-3-oxours-12-en-28-oic acid	RWFVBIQKMCLKMM-CARKBDGISA-N	470.68380		chebi:36130	chebi:25384		reaxys	6988922;	;formula	C30H46O4;	;pmid	21309591
chebi:116156				4-[2-[3-(2-nitrophenyl)prop-2-enylidene]hydrazinyl]benzenesulfonamide		C1=CC=C(C(=C1)C=CC=NNC2=CC=C(C=C2)S(=O)(=O)N)[N+](=O)[O-]	C15H14N4O4S	346.363	InChI=1S/C15H14N4O4S/c16-24(22,23)14-9-7-13(8-10-14)18-17-11-3-5-12-4-1-2-6-15(12)19(20)21/h1-11,18H,(H2,16,22,23)	ORXCGXHVOYBNNM-UHFFFAOYSA-N		chebi:35358		lincs	LSM-27612;	;formula	C15H14N4O4S
chebi:31033				(R,S)-Scoulerine		KNWVMRVOBAFFMH-UHFFFAOYSA-N	(R,S)-Scoulerine	InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3	C19H21NO4	COc1cc2CCN3Cc4c(CC3c2cc1O)ccc(OC)c4O	Scoulerine	327.375				cas	6451-72-5	605-34-5;	;lincs	LSM-6499;	;kegg	C12326;	;formula	C19H21NO4
chebi:91636				4-[3-(3-dioxaziridinyl)phenyl]-5-(3-hydroxy-1-oxopropyl)-2,6-dimethyl-1-prop-2-ynyl-4H-pyridine-3-carboxylic acid methyl ester		InChI=1S/C21H22N2O6/c1-5-10-22-13(2)18(17(25)9-11-24)20(19(14(22)3)21(26)27-4)15-7-6-8-16(12-15)23-28-29-23/h1,6-8,12,20,24H,9-11H2,2-4H3	C21H22N2O6	398.410	VNIMHBLANIQWNY-UHFFFAOYSA-N	CC1=C(C(C(=C(N1CC#C)C)C(=O)OC)C2=CC(=CC=C2)N3OO3)C(=O)CCO				lincs	LSM-1463;	;formula	C21H22N2O6
chebi:113781				N-[(2R,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	InChI=1S/C27H39F3N4O5/c1-17-14-34(18(2)16-35)25(37)21-13-20(31-24(36)11-12-27(28,29)30)9-10-22(21)39-23(17)15-33(3)26(38)32-19-7-5-4-6-8-19/h9-10,13,17-19,23,35H,4-8,11-12,14-16H2,1-3H3,(H,31,36)(H,32,38)/t17-,18+,23-/m0/s1	556.619	C27H39F3N4O5	TZWYYOCTWDTYLD-IXFSTUDKSA-N				lincs	LSM-25213;	;formula	C27H39F3N4O5
chebi:115292				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		468.546	C25H32N4O5	InChI=1S/C25H32N4O5/c1-16-13-29(25(32)21-8-6-7-11-26-21)17(2)15-34-22-10-9-19(27-18(3)30)12-20(22)24(31)28(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23+/m1/s1	AMWULHWHNZGRQW-DGGJZMOXSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=N3		chebi:24995		lincs	LSM-26749;	;formula	C25H32N4O5
chebi:67276				Brialalepolide A		522.54160	(1S,2R,4aS,5S,7R,8Z,9aS,11aR,12aS,13S,13aS)-1,5-Dihydroxy-1,4a,8,11a-tetramethyl-11-oxo-2,4a,5,6,7,9a,11,11a,13,13a-decahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-2,7,13-triyl triacetate	[H][C@@]12OC(=O)[C@]3(C)O[C@]13[C@@H](OC(C)=O)[C@@]1([H])[C@](C)(O)[C@H](OC(C)=O)C=C[C@]1(C)[C@@H](O)C[C@@H](OC(C)=O)\\C(C)=C/2	C26H34O11	BWZBXZLDFBCKQZ-DJKOGTSVSA-N	InChI=1S/C26H34O11/c1-12-10-19-26(25(7,37-26)22(31)36-19)21(35-15(4)29)20-23(5,17(30)11-16(12)33-13(2)27)9-8-18(24(20,6)32)34-14(3)28/h8-10,16-21,30,32H,11H2,1-7H3/b12-10-/t16-,17+,18-,19+,20-,21+,23-,24-,25+,26+/m1/s1				pmid	21438584;	;formula	C26H34O11
chebi:73441				Asp-Val-Gly-Pro		C16H26N4O7	VXEORMGBKTUUCM-KWBADKCTSA-N	L-Asp-L-Val-Gly-L-Pro	DVGP	L-alpha-aspartyl-L-valylglycyl-L-proline	386.40020	CC(C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N1CCC[C@H]1C(O)=O	InChI=1S/C16H26N4O7/c1-8(2)13(19-14(24)9(17)6-12(22)23)15(25)18-7-11(21)20-5-3-4-10(20)16(26)27/h8-10,13H,3-7,17H2,1-2H3,(H,18,25)(H,19,24)(H,22,23)(H,26,27)/t9-,10-,13-/m0/s1	D-V-G-P		chebi:48030		formula	C16H26N4O7
chebi:7087				N-(3,5-Dichlorophenyl)succinimide		N-(3,5-Dichlorophenyl)succinimide	C10H7Cl2NO2	244.074	CFZLNRGUBAVQNO-UHFFFAOYSA-N	Clc1cc(Cl)cc(c1)N1C(=O)CCC1=O	NDPS	InChI=1S/C10H7Cl2NO2/c11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(13)15/h3-5H,1-2H2				cas	24096-53-5;	;kegg	C10987;	;formula	C10H7Cl2NO2
chebi:80175				Hydroxychlorobactene glucoside ester		C\\C(CCCC(C)(C)O[C@@H]1O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C	739.99890	C47H63O7				kegg	C15917;	;formula	C47H63O7
chebi:36252		chebi:59452	chebi:58664		glycochenodeoxycholate		InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1	C26H42NO5	glycochenodeoxycholate	N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)glycinate	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O	448.61542	GHCZAUBVMUEKKP-GYPHWSFCSA-M		chebi:57670		beilstein	3730023;	;reaxys	3730023;	;formula	C26H42NO5
chebi:94688				5-methyl-4-oxido-2-pyrazin-4-iumcarboxylic acid		154.124	DJQOOSBJCLSSEY-UHFFFAOYSA-N	InChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10)	C6H6N2O3	CC1=CN=C(C=[N+]1[O-])C(=O)O		chebi:48345		lincs	LSM-5726;	;formula	C6H6N2O3
chebi:72903				cardiolipin 74:5(2-)		C83H150O17P2	CL 74:5		chebi:62237		pmid	18373617	18703489;	;formula	C83H150O17P2
chebi:75927				(R)-2-hydroxypalmitate		CCCCCCCCCCCCCC[C@@H](O)C([O-])=O	(2R)-2-hydroxyhexadecanoate	JGHSBPIZNUXPLA-OAHLLOKOSA-M	271.41550	(R)-2-hydroxyhexadecanoate	C16H31O3	InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1/t15-/m1/s1		chebi:76177	chebi:65097		metacyc	CPD-14716;	;formula	C16H31O3
chebi:68698				rotiorinol B		YRXFYJLGTKETDE-UZOHKBMQSA-N	CCC(C)(O)\\C=C(C)\\C=C\\C1=CC2=CC3C(C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1	(9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E)-5-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-9a-methyl-9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one	InChI=1S/C23H28O6/c1-6-22(4,27)11-13(2)7-8-16-9-15-10-18-19(14(3)24)21(26)29-23(18,5)20(25)17(15)12-28-16/h7-12,18-20,25,27H,6H2,1-5H3/b8-7+,13-11+/t18?,19?,20-,22?,23-/m1/s1	6-acetyl-3-(5-hydroxy-3,5-dimethyl-1E,3E-heptadienyl)-9R-hydroxy-8a(R)-methyl-7H-furo[2,3-g]-2-benzopyran-7-one	400.46480	C23H28O6		chebi:51867	chebi:37581	chebi:26878		chemspider	9727827;	;reaxys	15840536;	;formula	C23H28O6;	;pmid	16792406
chebi:126410				(4S,7R)-4-methyl-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		OTQITBZNUIGQCO-NWDGAFQWSA-N	InChI=1S/C14H24N4O2/c1-10(2)6-12-8-20-9-13-7-18(17-16-13)5-4-11(3)14(19)15-12/h7,10-12H,4-6,8-9H2,1-3H3,(H,15,19)/t11-,12+/m0/s1	C14H24N4O2	C[C@H]1CCN2C=C(COC[C@H](NC1=O)CC(C)C)N=N2	280.367		chebi:24995		lincs	LSM-37975;	;formula	C14H24N4O2
chebi:22918				branched-chain amino acid		branched chain amino acids		chebi:33709		formula	
chebi:102602				2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	556.605	CRNISVWSFUFTQR-BYAUNOKSSA-N	C28H29FN2O7S	InChI=1S/C28H29FN2O7S/c1-36-24-5-3-2-4-17(24)15-30-27(33)14-20-13-23-22-12-19(8-11-25(22)38-28(23)26(16-32)37-20)31-39(34,35)21-9-6-18(29)7-10-21/h2-12,20,23,26,28,31-32H,13-16H2,1H3,(H,30,33)/t20-,23+,26+,28-/m1/s1		chebi:35358		lincs	LSM-13949;	;formula	C28H29FN2O7S
chebi:102321				N-[(3,5-difluorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]acetamide		CXBDXCVDLXJCMX-SLFFLAALSA-N	C23H24F5N3O4	InChI=1S/C23H24F5N3O4/c24-15-7-13(8-16(25)9-15)11-29-21(33)10-18-5-6-19(20(12-32)35-18)31-22(34)30-17-3-1-14(2-4-17)23(26,27)28/h1-4,7-9,18-20,32H,5-6,10-12H2,(H,29,33)(H2,30,31,34)/t18-,19-,20+/m0/s1	501.447	C1C[C@@H]([C@H](O[C@@H]1CC(=O)NCC2=CC(=CC(=C2)F)F)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F				lincs	LSM-13674;	;formula	C23H24F5N3O4
chebi:57880				1-phosphatidyl-1D-myo-inositol(1-)		1-phosphatidyl-1D-myo-inositol anion	387.211	a 1,2-diacyl-sn-glycero-3-phospho-(1D-myo-inositol)	C11H16O13PR2	2,3-bis(alkanoyloxy)propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(=O)*)OC(=O)*)(=O)[O-])O	1-phosphatidyl-1D-myo-inositol anions		chebi:78231	chebi:62643		formula	C11H16O13PR2
chebi:110153				(2R)-2-[(4S,5R)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C27H36N2O4S/c1-5-6-8-11-23-14-15-27-25(16-23)33-26(19-28(4)18-24-12-9-7-10-13-24)21(2)17-29(22(3)20-30)34(27,31)32/h7,9-10,12-16,21-22,26,30H,5-6,17-20H2,1-4H3/t21-,22+,26-/m0/s1	484.653	ADEWQMCOYJIEMS-VRUMLPLGSA-N	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)CC3=CC=CC=C3)C)[C@H](C)CO	C27H36N2O4S				lincs	LSM-21580;	;formula	C27H36N2O4S
chebi:81548				3-vinylbacteriochlorophyllide d		C33H32MgN4O3	556.938	C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6C)=O)C(=C4C)CC)C(=C2C)C=C	InChI=1S/C33H34N4O3.Mg/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H3,34,35,36,37,38,39,40);/q;+2/p-2/t17-,21-;/m0./s1	8-ethyl-12-methyl-3-vinyl-bacteriochlorophyllide d	BJEMYNDCFDVJRP-PVMVIUQGSA-L	{3-[(3S,4S)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium		chebi:25384		kegg	C18157;	;metacyc	CPD-18841;	;formula	C33H32MgN4O3;	;pmid	17586634
chebi:108534				3-hydroxy-N-[[2-oxo-1-(phenylmethyl)-3-indolylidene]amino]-2-naphthalenecarboxamide		InChI=1S/C26H19N3O3/c30-23-15-19-11-5-4-10-18(19)14-21(23)25(31)28-27-24-20-12-6-7-13-22(20)29(26(24)32)16-17-8-2-1-3-9-17/h1-15,30H,16H2,(H,28,31)	C26H19N3O3	421.448	C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=NNC(=O)C4=CC5=CC=CC=C5C=C4O)C2=O	DJDGFPSMHPOXPK-UHFFFAOYSA-N		chebi:48739		lincs	LSM-19908;	;formula	C26H19N3O3
chebi:113292				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)N=N2)[C@H](C)CO	GKHFKOWAUNRHGL-WOIUINJBSA-N	C23H35N5O5S	493.621	InChI=1S/C23H35N5O5S/c1-17-7-5-8-21(11-17)34(31,32)26(4)14-22-18(2)12-28(19(3)15-29)23(30)9-6-10-27-13-20(16-33-22)24-25-27/h5,7-8,11,13,18-19,22,29H,6,9-10,12,14-16H2,1-4H3/t18-,19-,22-/m1/s1		chebi:24995		lincs	LSM-24703;	;formula	C23H35N5O5S
chebi:89363				Glyceric acid 1,3-biphosphate		1,3-Bisphosphoglycerate	LJQLQCAXBUHEAZ-UHFFFAOYSA-N	P-Glyceroyl-P	Glycerate 1,3-diphosphate	3-Phosphoglyceroyl-P	1,3-Bis-phosphoglycerate	C(C(C(=O)OP(=O)(O)O)O)OP(=O)(O)O	3-P-Glyceroyl-P	3-Phospho-D-glyceroyl phosphate	2-Hydroxy-3-(phosphonooxy)-Propanoic acid 1-anhydride with phosphorate	266.037	Glycerate 1,3-Biphosphate	2-Hydroxy-3-(phosphonooxy)-Propanoic acid 1-anhydride with phosphoric acid	3-Phosphoglyceroyl-phosphate	DPG	Glycerate 1,3-bisphosphate	3-Phosphoglyceroyl phosphate	1,3-Biphosphoglyceric acid	3-Phospho-D-glyceroyl-phosphate	C3H8O10P2	InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)	13-DPG	1,3-Biphosphoglycerate	2-Hydroxy-3-(phosphonooxy)-Propanoate	1,3-Diphosphateglycerate	1,3-Diphosphoglycerate	[2-hydroxy-3-oxo-3-(phosphonooxy)propoxy]phosphonic acid	2-Hydroxy-3-(phosphonooxy)-Propanoic acid	Phosphoglyceroyl-P				wikipedia	1\,3-Biphosphoglycerate;	;hmdb	HMDB01270;	;formula	C3H8O10P2;	;cas	1981-49-3;	;pmid	3584133	16082386	9308888	3555887	7115982	8365395	8753225	10937433	7101418	16363799	15882454;	;metacyc	DPG
chebi:57822				D-alanyl-D-alanine zwitterion		InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1	DEFJQIDDEAULHB-QWWZWVQMSA-N	D-alanyl-D-alanine	C6H12N2O3	C[C@@H]([NH3+])C(=O)N[C@H](C)C([O-])=O	(2R)-2-{[(2R)-2-ammoniopropanoyl]amino}propanoate	160.17110		chebi:60466		formula	C6H12N2O3
chebi:128048				(6R,7S,8S)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylphenyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		471.549	InChI=1S/C28H29N3O4/c1-18-6-5-7-21(14-18)19-10-12-20(13-11-19)27-23-15-30(16-26(33)31(23)24(27)17-32)28(34)29-22-8-3-4-9-25(22)35-2/h3-14,23-24,27,32H,15-17H2,1-2H3,(H,29,34)/t23-,24+,27-/m0/s1	C28H29N3O4	RZOQTESVPDTACV-XFAFFCHDSA-N	CC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=CC=C5OC				lincs	LSM-39604;	;formula	C28H29N3O4
chebi:105874				N-(4,5-dihydrothiazol-2-yl)-1-ethyl-3-pyrazolecarboxamide		224.284	CCN1C=CC(=N1)C(=O)NC2=NCCS2	SOMLSQRPKZWHIF-UHFFFAOYSA-N	InChI=1S/C9H12N4OS/c1-2-13-5-3-7(12-13)8(14)11-9-10-4-6-15-9/h3,5H,2,4,6H2,1H3,(H,10,11,14)	C9H12N4OS				lincs	LSM-17235;	;formula	C9H12N4OS
chebi:97559				2-[(3S,6aR,8S,10aR)-1-(2-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide		C25H27Cl2FN2O5	C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl	525.398	NLZWENHPOORBAO-ODYPEACGSA-N	InChI=1S/C25H27Cl2FN2O5/c26-19-7-5-15(9-20(19)27)11-29-24(32)10-17-6-8-22-23(35-17)14-34-13-16(31)12-30(22)25(33)18-3-1-2-4-21(18)28/h1-5,7,9,16-17,22-23,31H,6,8,10-14H2,(H,29,32)/t16-,17-,22+,23-/m0/s1				lincs	LSM-8938;	;formula	C25H27Cl2FN2O5
chebi:133209				bisorcic(1-)		InChI=1S/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/p-1/t8-/m0/s1	N(2),N(5)-diacetylornithine	N(2),N(5)-diacetylornithinate	XUYANFPPYJSBPU-QMMMGPOBSA-M	215.227	(2S)-2,5-diacetamidopentanoate	C(CCNC(=O)C)[C@@H](C([O-])=O)NC(=O)C	C9H15N2O4		chebi:35757		formula	C9H15N2O4
chebi:101033				LSM-12406		InChI=1S/C27H32N2O5S2/c1-19-14-29(20(2)16-30)27(31)25-11-7-6-10-24(25)23-9-5-4-8-21(23)17-34-26(19)15-28(3)36(32,33)22-12-13-35-18-22/h4-13,18-20,26,30H,14-17H2,1-3H3/t19-,20+,26-/m0/s1	ROXJHZXKWGUYER-UNVFRBQDSA-N	C27H32N2O5S2	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CSC=C4)[C@H](C)CO	528.687				lincs	LSM-12406;	;formula	C27H32N2O5S2
chebi:61707				oxidized dinoflagellate luciferin		InChI=1S/C33H38N4O7/c1-7-17-13(3)20(11-23-18(8-2)15(5)32(42)36-23)34-22(17)12-21-16(6)25-29(35-21)26(31(41)30(25)40)28-19(9-10-24(38)39)14(4)27(37-28)33(43)44/h8,14,19,23,27,34-35,37H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,38,39)(H,43,44)/b28-26+/t14-,19-,23?,27-/m0/s1	C33H38N4O7	(1S,2S,3S)-1-carboxy-3-(2-carboxyethyl)-12-ethyl-2,8,13,18-tetramethyl-17-vinyl-1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(1),5(2)-trione	602.67740	[H][C@@]1(N\\C([C@@H](CCC(O)=O)[C@@H]1C)=C1\\C(=O)C(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C(O)=O	oxidised dinoflagellate luciferin	(3S,4S,5E)-4-(2-carboxyethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4,5-dioxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methyl-L-proline	RHKAAOSSVJEZNU-LHYWXDRZSA-N		chebi:36145	chebi:36164	chebi:83822		formula	C33H38N4O7
chebi:92653				2-bromo-5,6-dihydrodibenzo[3,1-[7]annulen-11-one		287.151	HYKKSGGCBKGVQG-UHFFFAOYSA-N	InChI=1S/C15H11BrO/c16-12-8-7-11-6-5-10-3-1-2-4-13(10)15(17)14(11)9-12/h1-4,7-9H,5-6H2	C15H11BrO	C1CC2=CC=CC=C2C(=O)C3=C1C=CC(=C3)Br				lincs	LSM-2817;	;formula	C15H11BrO
chebi:63599		chebi:31616		fludarabine phosphate		Fludarabine monophosphate	InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1	365.21170	2F-ara-AMP	9-beta-D-Arabinofuranosyl-2-fluoroadenine 5'-monophosphate	2-fluoro-9-(5-O-phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine	FAMP	9-beta-Arabinofuranosyl-2-fluoroadenine-5'-phosphate	2-Fluoroadenine arabinoside 5'-monophosphate	9-beta-D-Arabinofuranosyl-2-fluoroadenine 5'-(dihydrogen phosphate)	Fludara	Nc1nc(F)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O	C10H13FN5O7P	GIUYCYHIANZCFB-FJFJXFQQSA-N	2-Fluoro-ARA AMP	Fludarabine 5'-monophosphate		chebi:37514		wikipedia	Fludarabine;	;kegg	D01907;	;formula	C10H13FN5O7P;	;drugbank	DB01073;	;cas	75607-67-9;	;patent	WO2010133629	WO2010046917;	;pmid	8528057	20686506	21725721	8651523	8204523	19567212	20467451	10720130	21909959	21736869	19862681	20215092	20514405	21296675	19283354	19915381;	;reaxys	8167686
chebi:105782				2-chloro-N-(2-chloro-5-methylsulfonylphenyl)acetamide		QDGLPAWGHCOJBG-UHFFFAOYSA-N	CS(=O)(=O)C1=CC(=C(C=C1)Cl)NC(=O)CCl	282.145	C9H9Cl2NO3S	InChI=1S/C9H9Cl2NO3S/c1-16(14,15)6-2-3-7(11)8(4-6)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)		chebi:13248		lincs	LSM-17144;	;formula	C9H9Cl2NO3S
chebi:62780				nigerotriose		Nigerosaccharide	DBTMGCOVALSLOR-VXXRBQRTSA-N	alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-D-Glcp	alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-D-glucopyranose	InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16?,17-,18-/m1/s1	alpha-D-glucosyl-(1->3)-alpha-D-glucosyl-(1->3)-D-glucose	504.43710	C18H32O16	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-D-Glc				kegg	G00402;	;pmid	1591756	370	10877092	4808707	2413122;	;formula	C18H32O16;	;reaxys	1631911
chebi:73928				His-Glu		HE	histidylglutamic acid	284.26850	N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	C11H16N4O5	VHOLZZKNEBBHTH-YUMQZZPRSA-N	Histidinyl-Glutamate	InChI=1S/C11H16N4O5/c12-7(3-6-4-13-5-14-6)10(18)15-8(11(19)20)1-2-9(16)17/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,18)(H,16,17)(H,19,20)/t7-,8-/m0/s1	histidylglutamate	L-His-L-Glu		chebi:46761		hmdb	HMDB28884;	;reaxys	932116;	;formula	C11H16N4O5
chebi:27385		chebi:3400	chebi:23015		tetrachloromethane		Tetrachlorkohlenstoff	Tetrachlormethan	InChI=1S/CCl4/c2-1(3,4)5	VZGDMQKNWNREIO-UHFFFAOYSA-N	Kohlenstofftetrachlorid	153.82300	tetrachloromethane	Carbon tetrachloride	tetrachloridocarbon	Tetrachloromethane	CCl4	ClC(Cl)(Cl)Cl	Tetra				wikipedia	Carbon_Tetrachloride;	;beilstein	1098295;	;lincs	LSM-37019;	;kegg	C07561;	;hmdb	HMDB31330;	;gmelin	2347;	;formula	CCl4;	;um-bbd_compid	c0486;	;cas	56-23-5;	;pmid	24726765	24395137;	;reaxys	1098295
chebi:103425				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		YZTWEKNKNNRJIX-PXFJVXAFSA-N	InChI=1S/C32H49N3O6S/c1-7-17-34(6)21-31-24(3)20-35(25(4)22-36)32(37)29-19-27(33-42(38,39)28-14-11-23(2)12-15-28)13-16-30(29)41-26(5)10-8-9-18-40-31/h11-16,19,24-26,31,33,36H,7-10,17-18,20-22H2,1-6H3/t24-,25+,26+,31-/m0/s1	603.815	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C	C32H49N3O6S		chebi:24995		lincs	LSM-14769;	;formula	C32H49N3O6S
chebi:86635		chebi:91199		buddlenol C		InChI=1S/C32H38O12/c1-37-22-8-16(6-7-21(22)34)28(35)27(13-33)44-32-25(40-4)11-18(12-26(32)41-5)31-20-15-42-30(19(20)14-43-31)17-9-23(38-2)29(36)24(10-17)39-3/h6-12,19-20,27-28,30-31,33-36H,13-15H2,1-5H3	C1OC(C2COC(C12)C3=CC(=C(C(=C3)OC)O)OC)C4=CC(=C(C(=C4)OC)OC(C(C=5C=C(C(=CC5)O)OC)O)CO)OC	FITCDKVKQIBVRK-UHFFFAOYSA-N	2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol	G(8-O-4)S(8-8)S	guaiacylglycerol beta-syringaresinol ether	C32H38O12	614.638		chebi:15734	chebi:35681	chebi:51681		cas	97465-73-1;	;knapsack	C00038659;	;pmid	21837972	25457500;	;formula	C32H38O12	614.638;	;reaxys	6554468
chebi:34525				Adenophostin B		C18H28N5O19P3	CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O	Adenophostin B	InChI=1S/C18H28N5O19P3/c1-6(25)36-3-8-12(40-43(27,28)29)13(41-44(30,31)32)10(26)18(38-8)39-11-7(2-24)37-17(14(11)42-45(33,34)35)23-5-22-9-15(19)20-4-21-16(9)23/h4-5,7-8,10-14,17-18,24,26H,2-3H2,1H3,(H2,19,20,21)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)/t7-,8-,10-,11-,12-,13-,14-,17-,18-/m1/s1	711.359	ZYMMXLQDBUGSID-WKGHCRPTSA-N				cas	149091-93-0;	;kegg	C13722;	;knapsack	C00016902;	;formula	C18H28N5O19P3
chebi:50260				5-methylthio-2-oxopentanoic acid		5-(Methylthio)-2-oxo-pentanoic acid	MPJMAJLPWRBNBU-UHFFFAOYSA-N	162.20780	CSCCCC(=O)C(O)=O	5-(methylsulfanyl)-2-oxopentanoic acid	InChI=1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)	C6H10O3S		chebi:35910		beilstein	6855826;	;kegg	C17211;	;knapsack	C00007476;	;formula	C6H10O3S
chebi:112196				N-[2-[butyl-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]amino]-2-oxoethyl]-2-thiophenecarboxamide		442.576	CCCCN(C(C1=CC=NC=C1)C(=O)NC2CCCC2)C(=O)CNC(=O)C3=CC=CS3	InChI=1S/C23H30N4O3S/c1-2-3-14-27(20(28)16-25-22(29)19-9-6-15-31-19)21(17-10-12-24-13-11-17)23(30)26-18-7-4-5-8-18/h6,9-13,15,18,21H,2-5,7-8,14,16H2,1H3,(H,25,29)(H,26,30)	CCCDBLMUQKDERP-UHFFFAOYSA-N	C23H30N4O3S		chebi:16670		lincs	LSM-23608;	;formula	C23H30N4O3S
chebi:111094				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		567.761	InChI=1S/C33H49N3O5/c1-6-17-35(5)22-31-24(2)21-36(25(3)23-37)33(39)29-20-28(34-32(38)19-27-13-8-7-9-14-27)15-16-30(29)41-26(4)12-10-11-18-40-31/h7-9,13-16,20,24-26,31,37H,6,10-12,17-19,21-23H2,1-5H3,(H,34,38)/t24-,25+,26-,31-/m1/s1	C33H49N3O5	HWWNGGYYBIBPCQ-FVCFNFBRSA-N	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@@H](C)CO)C		chebi:24995		lincs	LSM-22537;	;formula	C33H49N3O5
chebi:112346				[3-methyl-4-[oxo(thiophen-2-yl)methyl]-1-piperazinyl]-thiophen-2-ylmethanone		CC1CN(CCN1C(=O)C2=CC=CS2)C(=O)C3=CC=CS3	InChI=1S/C15H16N2O2S2/c1-11-10-16(14(18)12-4-2-8-20-12)6-7-17(11)15(19)13-5-3-9-21-13/h2-5,8-9,11H,6-7,10H2,1H3	320.432	C15H16N2O2S2	UGLJUNYHYBZBAO-UHFFFAOYSA-N				lincs	LSM-23758;	;formula	C15H16N2O2S2
chebi:49274				(-)-beta-selinene		InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m0/s1	(5beta,7alpha,10alpha)-eudesma-4(14),11-diene	[H][C@@]1(CC[C@]2(C)CCCC(=C)[C@@]2([H])C1)C(C)=C	(4aS,7S,8aR)-7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene	(4aS,7S,8aR)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene	YOVSPTNQHMDJAG-ZNMIVQPWSA-N	C15H24	204.35106		chebi:49276		beilstein	4970262	3082013;	;reaxys	4970262;	;formula	C15H24
chebi:70238				Argutin G		(2R,5S,6S,7R,8S,9S,10S,12S,18R,19S)-18,19-diacetoxy-18,19-epoxy-2-[(2'Z,4'E)-decadienoyloxy]-6,7-dihydroxy-12-hydroperoxycleroda-3,13(16),14-triene	632.73830	C34H48O11	InChI=1S/C34H48O11/c1-8-10-11-12-13-14-15-16-28(37)43-24-17-25-31(41-22(5)35)44-32(42-23(6)36)34(25)27(18-24)33(7,21(4)29(38)30(34)39)19-26(45-40)20(3)9-2/h9,13-17,21,24,26-27,29-32,38-40H,2-3,8,10-12,18-19H2,1,4-7H3/b14-13+,16-15-/t21-,24+,26+,27+,29-,30-,31+,32-,33-,34-/m1/s1	[H][C@@]12C[C@@H](OC(=O)\\C=C/C=C/CCCCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@H](O)[C@H](O)[C@@H](C)[C@@]2(C)C[C@H](OO)C(=C)C=C)OC(C)=O	SHPSAYQITLDCQK-SVPIXTTASA-N				pmid	21067210;	;formula	C34H48O11
chebi:17742		chebi:20374	chebi:11993		4-hydroxy-2-oxoglutarate(2-)		160.08166	2-hydroxy-4-oxoglutarate	2-hydroxy-4-oxopentanedioate	4-hydroxy-2-ketoglutarate	InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2	C5H4O6	2-keto-4-hydroxyglutarate	OC(CC(=O)C([O-])=O)C([O-])=O	2-oxo-4-hydroxyglutarate	WXSKVKPSMAHCSG-UHFFFAOYSA-L		chebi:36147		kegg	C01127;	;metacyc	4-HYDROXY-2-KETO-GLUTARATE;	;formula	C5H4O6
chebi:15349		chebi:22183	chebi:2400	chebi:13710		acetone oxime		Acetone oxime	CC(C)=NO	Acetoxime	InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3	73.09382	propan-2-one oxime	C3H7NO	PXAJQJMDEXJWFB-UHFFFAOYSA-N		chebi:24983		cas	127-06-0;	;kegg	C01995;	;formula	C3H7NO
chebi:64064				2-(hydroxymethyl)-4-(1-hydroxy-2-\{[6-(4-phenylbutoxy)hexyl]amino\}ethyl)phenol		OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1	2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol	GIIZNNXWQWCKIB-UHFFFAOYSA-N	415.56560	C25H37NO4	InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2		chebi:15734	chebi:35681	chebi:25698		cas	89365-50-4;	;lincs	LSM-1240;	;kegg	C07241	D05792;	;formula	C25H37NO4
chebi:92852				heptanoic acid (2,2,6,6-tetramethyl-4-piperidinyl) ester		PWWKJRFUJIFGGD-UHFFFAOYSA-N	CCCCCCC(=O)OC1CC(NC(C1)(C)C)(C)C	C16H31NO2	269.423	InChI=1S/C16H31NO2/c1-6-7-8-9-10-14(18)19-13-11-15(2,3)17-16(4,5)12-13/h13,17H,6-12H2,1-5H3		chebi:35748		lincs	LSM-3080;	;formula	C16H31NO2
chebi:118775				1-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyl-1-triazolyl)ethyl]-3-oxanyl]urea		C20H28FN5O3	405.467	InChI=1S/C20H28FN5O3/c1-2-5-14-12-26(25-24-14)11-10-15-8-9-18(19(13-27)29-15)23-20(28)22-17-7-4-3-6-16(17)21/h3-4,6-7,12,15,18-19,27H,2,5,8-11,13H2,1H3,(H2,22,23,28)/t15-,18+,19-/m1/s1	JUDGCNLDIJTAJU-AYOQOUSVSA-N	CCCC1=CN(N=N1)CC[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3F				lincs	LSM-30224;	;formula	C20H28FN5O3
chebi:123736				6,7-dimethoxy-N,N-dipropyl-2-(1-pyrrolidinyl)-4-quinazolinamine		CCCN(CCC)C1=NC(=NC2=CC(=C(C=C21)OC)OC)N3CCCC3	VBMIEGBZXCOZFQ-UHFFFAOYSA-N	358.479	C20H30N4O2	InChI=1S/C20H30N4O2/c1-5-9-23(10-6-2)19-15-13-17(25-3)18(26-4)14-16(15)21-20(22-19)24-11-7-8-12-24/h13-14H,5-12H2,1-4H3				lincs	LSM-35178;	;formula	C20H30N4O2
chebi:10615				omega-hydroxy fatty acid		omega-hydroxy fatty acids	CH2O3(CH2)n	omega-Hydroxy fatty acid		chebi:15734	chebi:24654		kegg	C03547;	;pmid	13771448	16660004;	;formula	CH2O3(CH2)n
chebi:29230				iodite		IO2(-)	SRPSOCQMBCNWFR-UHFFFAOYSA-M	dioxidoiodate(1-)	InChI=1S/HIO2/c2-1-3/h(H,2,3)/p-1	158.90327	[O-]I=O	iodite	[IO2](-)	IO2				gmelin	323177;	;formula	IO2
chebi:121720				N-[2-cyano-3-(2,4-dichloroanilino)-1-oxoprop-2-enyl]carbamic acid ethyl ester		CCOC(=O)NC(=O)C(=CNC1=C(C=C(C=C1)Cl)Cl)C#N	C13H11Cl2N3O3	InChI=1S/C13H11Cl2N3O3/c1-2-21-13(20)18-12(19)8(6-16)7-17-11-4-3-9(14)5-10(11)15/h3-5,7,17H,2H2,1H3,(H,18,19,20)	328.151	MQYTXOBCVAEPIM-UHFFFAOYSA-N		chebi:23697		lincs	LSM-33163;	;formula	C13H11Cl2N3O3
chebi:81725				Nicarbazin		426.38280	C19H18N6O6	UKHWDRMMMYWSFL-UHFFFAOYSA-N	Cc1cc(C)[nH]c(=O)n1.[O-][N+](=O)c1ccc(NC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1	InChI=1S/C13H10N4O5.C6H8N2O/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22;1-4-3-5(2)8-6(9)7-4/h1-8H,(H2,14,15,18);3H,1-2H3,(H,7,8,9)				cas	330-95-0;	;kegg	C18389;	;formula	C19H18N6O6
chebi:55355				7-chloro-D-tryptophan		238.67000	N[C@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O	InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m1/s1	7-chloro-D-tryptophan	C11H11ClN2O2	DMQFGLHRDFQKNR-SECBINFHSA-N		chebi:16733	chebi:55354		beilstein	5273438	10168388;	;formula	C11H11ClN2O2
chebi:67624				(+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy-8',9'-dinor-8,4'-oxyneolignan-7,9-diol-7'-oic acid		C19H22O9	InChI=1S/C19H22O9/c1-25-13-6-10(4-5-12(13)21)17(22)16(9-20)28-18-14(26-2)7-11(19(23)24)8-15(18)27-3/h4-8,16-17,20-22H,9H2,1-3H3,(H,23,24)/t16-,17-/m0/s1	COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)C(O)=O	4-{[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxybenzoic acid	MQVYKIDHPDISFD-IRXDYDNUSA-N	394.37260		chebi:15734	chebi:35681	chebi:22723	chebi:51681		pmid	21469695;	;formula	C19H22O9;	;reaxys	21559772
chebi:131086				1-[(1S)-2-[cyclopropyl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-(dimethylamino)ethanone		InChI=1S/C26H36N4O4/c1-27(2)14-22(32)29-11-9-26(10-12-29)16-30(25(33)17-5-6-17)21(15-31)24-23(26)19-8-7-18(34-4)13-20(19)28(24)3/h7-8,13,17,21,31H,5-6,9-12,14-16H2,1-4H3/t21-/m1/s1	ROTOASTVGPRSDO-OAQYLSRUSA-N	C26H36N4O4	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)C(=O)CN(C)C)C(=O)C5CC5)CO	468.589				lincs	LSM-42634;	;formula	C26H36N4O4
chebi:70189				(R)-Sargachromenol		InChI=1S/C27H36O4/c1-19(2)9-6-12-22(26(29)30)13-7-10-20(3)11-8-15-27(5)16-14-23-18-24(28)17-21(4)25(23)31-27/h9,11,13-14,16-18,28H,6-8,10,12,15H2,1-5H3,(H,29,30)/b20-11+,22-13+/t27-/m1/s1	QKXAGRZCXAYBQX-IGRQAULMSA-N	424.57230	C27H36O4	CC(C)=CCC\\C(=C/CC\\C(C)=C\\CC[C@@]1(C)Oc2c(C)cc(O)cc2C=C1)C(O)=O				pmid	21142112;	;formula	C27H36O4
chebi:104983				1-ethyl-N-(2-fluorophenyl)-4-hydroxy-2-oxo-3-quinolinecarboxamide		PSDKLPHPFVFIKY-UHFFFAOYSA-N	C18H15FN2O3	326.322	InChI=1S/C18H15FN2O3/c1-2-21-14-10-6-3-7-11(14)16(22)15(18(21)24)17(23)20-13-9-5-4-8-12(13)19/h3-10,22H,2H2,1H3,(H,20,23)	CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3F)O				lincs	LSM-16346;	;formula	C18H15FN2O3
chebi:33141				dichromate(2-)		215.98800	[Cr2O7](2-)	dichromate ion(2-)	dichromate	bichromate	[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O	InChI=1S/2Cr.7O/q;;;;;;;2*-1	Cr2O7(2-)	mu-oxido-bis(trioxidochromate)(2-)	mu-oxo-hexaoxodichromate(VI)	Cr2O7	Dichromat	dichromate(2-)	mu-oxo-hexaoxodichromate(2-)	SOCTUWSJJQCPFX-UHFFFAOYSA-N				cas	13907-47-6;	;gmelin	26867;	;formula	Cr2O7
chebi:98858				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-(dimethylamino)acetamide		MRLAOALNSBFOMY-LUFCQUEKSA-N	431.526	C23H33N3O5	InChI=1S/C23H33N3O5/c1-25(2)13-21(28)24-15-6-7-19-17(10-15)18-11-16(30-20(14-27)23(18)31-19)12-22(29)26-8-4-3-5-9-26/h6-7,10,16,18,20,23,27H,3-5,8-9,11-14H2,1-2H3,(H,24,28)/t16-,18-,20-,23+/m0/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)N4CCCCC4		chebi:22475		lincs	LSM-10237;	;formula	C23H33N3O5
chebi:107916				N-[3-(4-methyl-1-piperazinyl)propyl]-4-(phenylmethyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide		InChI=1S/C24H32N4OS/c1-26-12-14-27(15-13-26)11-5-10-25-24(29)21-8-9-23-22(18-21)28(16-17-30-23)19-20-6-3-2-4-7-20/h2-4,6-9,18H,5,10-17,19H2,1H3,(H,25,29)	C24H32N4OS	CN1CCN(CC1)CCCNC(=O)C2=CC3=C(C=C2)SCCN3CC4=CC=CC=C4	PGZXJQIYYBDFMR-UHFFFAOYSA-N	424.604				lincs	LSM-19293;	;formula	C24H32N4OS
chebi:108371				N-(3-chlorophenyl)-5-oxo-9b-phenyl-2,3-dihydroimidazo[2,1-a]isoindole-1-carboxamide		FQQIMKOHFSKRNY-UHFFFAOYSA-N	403.862	C1CN(C2(N1C(=O)C3=CC=CC=C32)C4=CC=CC=C4)C(=O)NC5=CC(=CC=C5)Cl	InChI=1S/C23H18ClN3O2/c24-17-9-6-10-18(15-17)25-22(29)27-14-13-26-21(28)19-11-4-5-12-20(19)23(26,27)16-7-2-1-3-8-16/h1-12,15H,13-14H2,(H,25,29)	C23H18ClN3O2				lincs	LSM-19747;	;formula	C23H18ClN3O2
chebi:113701				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		InChI=1S/C21H34N4O6S/c1-13(2)22-21(28)23-17-9-7-8-16-19(17)31-18(11-24(5)32(6,29)30)14(3)10-25(20(16)27)15(4)12-26/h7-9,13-15,18,26H,10-12H2,1-6H3,(H2,22,23,28)/t14-,15+,18+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	470.585	JMXMRSKNTVHTGA-HDMKZQKVSA-N	C21H34N4O6S		chebi:35618		lincs	LSM-25133;	;formula	C21H34N4O6S
chebi:38998				pentamethylbenzene		C11H16	pentamethylbenzene	InChI=1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3	148.24470	Cc1cc(C)c(C)c(C)c1C	BEZDDPMMPIDMGJ-UHFFFAOYSA-N	1,2,3,4,5-pentamethylbenzene	Pentamethylbenzol				wikipedia	Pentamethylbenzene;	;cas	700-12-9;	;formula	C11H16;	;gmelin	101789;	;beilstein	1905349;	;pmid	23495920	24088350	24219426;	;reaxys	1905349
chebi:122807				1-[(4S,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C25H40N4O4	InChI=1S/C25H40N4O4/c1-16(2)26-25(31)27-20-9-10-22-21(11-20)24(30)28(5)14-23(32-6)17(3)12-29(13-19-7-8-19)18(4)15-33-22/h9-11,16-19,23H,7-8,12-15H2,1-6H3,(H2,26,27,31)/t17-,18-,23-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3	460.610	OBNHYLURRDQSSE-BSRJHKFKSA-N		chebi:24995		lincs	LSM-34250;	;formula	C25H40N4O4
chebi:118793				N-[(2S,3S,6R)-6-[2-[[(2,5-difluoroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-1,3-benzodioxole-5-carboxamide		477.459	KQJSIDVYPJWNIL-LDBYXDLTSA-N	C1C[C@@H]([C@H](O[C@H]1CCNC(=O)NC2=C(C=CC(=C2)F)F)CO)NC(=O)C3=CC4=C(C=C3)OCO4	InChI=1S/C23H25F2N3O6/c24-14-2-4-16(25)18(10-14)28-23(31)26-8-7-15-3-5-17(21(11-29)34-15)27-22(30)13-1-6-19-20(9-13)33-12-32-19/h1-2,4,6,9-10,15,17,21,29H,3,5,7-8,11-12H2,(H,27,30)(H2,26,28,31)/t15-,17+,21-/m1/s1	C23H25F2N3O6				lincs	LSM-30242;	;formula	C23H25F2N3O6
chebi:58255				aldehydo-D-galactose 6-phosphate(2-)		C6H11O9P	VFRROHXSMXFLSN-KCDKBNATSA-L	258.11990	6-O-phosphonato-D-galactose	aldehydo-D-galactose 6-phosphate dianion	aldehydo-D-galactose 6-phosphate	D-galactose 6-phosphate	[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O	InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m0/s1				formula	C6H11O9P
chebi:2950				azelastine		azelastinum	MBUVEWMHONZEQD-UHFFFAOYSA-N	CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O	InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3	C22H24ClN3O	4-(p-Chlorobenzyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1-(2H)-phthalazinone	azelastina	4-(4-chlorobenzyl)-2-(1-methylazepan-4-yl)phthalazin-1(2H)-one	381.89800	azelastine				wikipedia	Azelastine;	;beilstein	900747;	;lincs	LSM-5127;	;kegg	C07768	D07483;	;formula	C22H24ClN3O;	;drugbank	DB00972;	;cas	58581-89-8;	;patent	US3813384	BE778269;	;reaxys	900747;	;pmid	22339679
chebi:66229				threo-(7S,8R)-1-(4-hydroxyphenyl)-2-[4-(E)-propenylphenoxy]-propan-1-ol		C\\C=C\\c1ccc(O[C@@H](C)[C@H](O)c2ccc(O)cc2)cc1	284.34960	InChI=1S/C18H20O3/c1-3-4-14-5-11-17(12-6-14)21-13(2)18(20)15-7-9-16(19)10-8-15/h3-13,18-20H,1-2H3/b4-3+/t13-,18-/m0/s1	FDBCZVHHFLWSJZ-PLFJJOTPSA-N	C18H20O3				pmid	15635244;	;formula	C18H20O3
chebi:77919		chebi:75328		(7R)-hydroxy-(5S,6S)-epoxy-(8Z,11Z,14Z)-icosatrienoate		335.45830	C20H31O4	RBULXUYPQCFJSA-CJSXLYMMSA-M	4-{(2S,3S)-3-[(1R,2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoate	CCCCC\\C=C/C\\C=C/C\\C=C/[C@H](O)[C@H]1O[C@H]1CCCC([O-])=O	7R-hydroxy-5S,6S-epoxy-(8Z,11Z,14Z)-eicosatrienoate	InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(21)20-18(24-20)15-13-16-19(22)23/h6-7,9-10,12,14,17-18,20-21H,2-5,8,11,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,14-12-/t17-,18-,20+/m0/s1		chebi:62937	chebi:57560	chebi:131871		pmid	17045234;	;formula	335.45830	C20H31O4
chebi:57595				L-histidine zwitterion		HNDVDQJCIGZPNO-YFKPBYRVSA-N	(2S)-2-ammonio-3-(1H-imidazol-4-yl)propanoate	L-histidine	(2S)-2-azaniumyl-3-(1H-imidazol-4-yl)propanoate	155.15460	C6H9N3O2	InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1	[NH3+][C@@H](Cc1c[nH]cn1)C([O-])=O		chebi:62031		gmelin	663322;	;metacyc	HIS;	;formula	C6H9N3O2
chebi:106557				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=C3)C)OC)C	InChI=1S/C27H37N3O4/c1-6-26(31)28-22-12-13-23-24(14-22)34-18-20(3)30(16-21-10-8-7-9-11-21)15-19(2)25(33-5)17-29(4)27(23)32/h7-14,19-20,25H,6,15-18H2,1-5H3,(H,28,31)/t19-,20+,25+/m1/s1	YNBGRPLIUXSJPN-RNHFSVANSA-N	467.601	C27H37N3O4		chebi:24995		lincs	LSM-17915;	;formula	C27H37N3O4
chebi:29711				alpha-D-Glucopyranose, 2-deoxy-2-(dimethylamino)		207.225	CN(C)[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	UNIOAPGQAGSMOR-PVFLNQBWSA-N	InChI=1S/C8H17NO5/c1-9(2)5-7(12)6(11)4(3-10)14-8(5)13/h4-8,10-13H,3H2,1-2H3/t4-,5-,6-,7-,8+/m1/s1	2-Deoxy-2-dimethylamino-alpha-D-Glucose	C8H17NO5				kegg	C12067;	;formula	C8H17NO5
chebi:117269				3-butan-2-yl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)thiourea		C25H31N3O3S	453.599	CCC(C)NC(=S)N(CCC1=CC=CC=C1)CC2=CC3=CC(=C(C=C3NC2=O)OC)OC	YAZOIIMRVUPEOT-UHFFFAOYSA-N	InChI=1S/C25H31N3O3S/c1-5-17(2)26-25(32)28(12-11-18-9-7-6-8-10-18)16-20-13-19-14-22(30-3)23(31-4)15-21(19)27-24(20)29/h6-10,13-15,17H,5,11-12,16H2,1-4H3,(H,26,32)(H,27,29)				lincs	LSM-28718;	;formula	C25H31N3O3S
chebi:100881				LSM-12255		450.571	InChI=1S/C27H34N2O4/c1-18-14-29(19(2)16-30)27(32)24-11-7-6-10-23(24)22-9-5-4-8-21(22)17-33-25(18)15-28(3)26(31)20-12-13-20/h4-11,18-20,25,30H,12-17H2,1-3H3/t18-,19+,25-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4CC4)[C@H](C)CO	C27H34N2O4	GOHLAUSVLSRLLT-CEYNDMKZSA-N				lincs	LSM-12255;	;formula	C27H34N2O4
chebi:133463				guaiacol sulfate(1-)		AQTYXAPIHMXAAV-UHFFFAOYSA-M	C=1C=CC=C(C1OC)OS([O-])(=O)=O	InChI=1S/C7H8O5S/c1-11-6-4-2-3-5-7(6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1	o-methoxyphenyl sulfate	203.194	2-methoxyphenyl sulfate	O-methylcatechol sulfate	C7H7O5S		chebi:58958		formula	C7H7O5S
chebi:122968				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	C30H31N3O8	JXDOTDJWTJAHDX-YNXFXDROSA-N	InChI=1S/C30H31N3O8/c1-37-20-6-3-18(4-7-20)32-30(36)33-19-5-9-24-22(11-19)23-12-21(40-27(15-34)29(23)41-24)13-28(35)31-14-17-2-8-25-26(10-17)39-16-38-25/h2-11,21,23,27,29,34H,12-16H2,1H3,(H,31,35)(H2,32,33,36)/t21-,23-,27+,29+/m1/s1	561.584				lincs	LSM-34411;	;formula	C30H31N3O8
chebi:100296				2-[(1S,3R,4aR,9aS)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(phenylmethyl)acetamide		C28H29N3O5	HYQMBLXITOJPAN-RESCMLIYSA-N	487.548	InChI=1S/C28H29N3O5/c32-17-25-27-23(14-21(35-25)15-26(33)29-16-18-7-3-1-4-8-18)22-13-20(11-12-24(22)36-27)31-28(34)30-19-9-5-2-6-10-19/h1-13,21,23,25,27,32H,14-17H2,(H,29,33)(H2,30,31,34)/t21-,23-,25+,27+/m1/s1	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4)CO)CC(=O)NCC5=CC=CC=C5				lincs	LSM-11671;	;formula	C28H29N3O5
chebi:52787				dithiazanine		3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium	3,3'-diethylthiadicarbocyanine	Dithiazanine	InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1	[H]C(=C([H])C([H])=C1Sc2ccccc2N1CC)C([H])=C([H])c1sc2ccccc2[n+]1CC	FYXWDSGGZAMYFZ-UHFFFAOYSA-N	391.57200	Dithiazaninum	C23H23N2S2				cas	7187-55-5;	;formula	C23H23N2S2
chebi:66095				20-epi-isoiguesterinol		422.59950	RRKSDDREVOXSJD-TXARQUJHSA-N	C28H38O3	InChI=1S/C28H38O3/c1-17-19-6-7-22-26(3,20(19)15-21(30)24(17)31)11-13-28(5)23-14-18(16-29)8-9-25(23,2)10-12-27(22,28)4/h6-7,15,18,23,29,31H,8-14,16H2,1-5H3/t18-,23+,25+,26-,27+,28-/m0/s1	(6bS,8aR,11S,12aR,12bS,14aR)-3-hydroxy-11-(hydroxymethyl)-4,6b,8a,12b,14a-pentamethyl-7,8,8a,9,10,11,12,12a,12b,13,14,14a-dodecahydropicen-2(6bH)-one	[H][C@@]12C[C@@H](CO)CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C		chebi:15734	chebi:33823	chebi:51689		pmid	15730255;	;formula	C28H38O3;	;reaxys	15768954
chebi:90273				8-deoxylactucin-15-glycoside		15-glycosyl-8-deoxylactucin	259.278	C15H15O4R	*OCC1=CC(=O)C2=C(C)CC[C@]3(C(=C)C(=O)O[C@@]3([C@@]12[H])[H])[H]		chebi:37667	chebi:51689	chebi:36130		formula	C15H15O4R
chebi:65049				5,10-methenyltetrahydrofolate polyglutamate macromolecule		C25H27N8O9.(C5H6NO3)n	5,10-methenyltetrahydrofolate polyglutamate				formula	C25H27N8O9.(C5H6NO3)n
chebi:105739				1-(4-butylphenyl)-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]thiourea		CCCCC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)Cl)S(=O)(=O)N(C)C	425.999	InChI=1S/C19H24ClN3O2S2/c1-4-5-6-14-7-9-15(10-8-14)21-19(26)22-16-11-12-17(20)18(13-16)27(24,25)23(2)3/h7-13H,4-6H2,1-3H3,(H2,21,22,26)	PAQNCIRKVOBURI-UHFFFAOYSA-N	C19H24ClN3O2S2		chebi:35358		lincs	LSM-17101;	;formula	C19H24ClN3O2S2
chebi:106237				3-(1,3-benzodioxol-5-yl)-1-[[(2R,3S)-8-(2-benzofuranyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		572.610	C31H32N4O7	InChI=1S/C31H32N4O7/c1-18-14-35(19(2)16-36)30(37)23-10-21(26-11-20-6-4-5-7-24(20)41-26)13-32-29(23)42-28(18)15-34(3)31(38)33-22-8-9-25-27(12-22)40-17-39-25/h4-13,18-19,28,36H,14-17H2,1-3H3,(H,33,38)/t18-,19+,28-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC4=CC=CC=C4O3)O[C@H]1CN(C)C(=O)NC5=CC6=C(C=C5)OCO6)[C@H](C)CO	GEZRNZWITQZHSF-ILLIAVPXSA-N				lincs	LSM-17598;	;formula	C31H32N4O7
chebi:36989				N-(adenosin-N(6)-ylcarbonyl)threonine				chebi:22260		formula	
chebi:60559				alpha-D-Kdo-5P-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P		(GlcN)2 (Kdo)1 (P)3	Kdo5P(2->6)GlcNAc4P(1->6)GlcN1P	3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose	InChI=1S/C20H39N2O25P3/c21-9-12(27)11(26)7(42-18(9)47-50(37,38)39)3-40-17-10(22)13(28)16(46-49(34,35)36)8(43-17)4-41-20(19(29)30)1-5(24)15(45-48(31,32)33)14(44-20)6(25)2-23/h5-18,23-28H,1-4,21-22H2,(H,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,20-/m1/s1	3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucose	KTPJYZKUPCOHJE-ZXBQYLSCSA-N	800.44330	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO	C20H39N2O25P3				kegg	G12270;	;pmid	11856357;	;formula	C20H39N2O25P3
chebi:130219				(2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C28H36N4O3	NRCNVCSURWCEHF-SWYRRKHMSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)CC4CCCC4)[C@@H](C)CO	InChI=1S/C28H36N4O3/c1-20-16-32(21(2)19-33)28(34)25-14-24(9-8-22-10-12-29-13-11-22)15-30-27(25)35-26(20)18-31(3)17-23-6-4-5-7-23/h10-15,20-21,23,26,33H,4-7,16-19H2,1-3H3/t20-,21+,26+/m1/s1	476.611		chebi:35618		lincs	LSM-41768;	;formula	C28H36N4O3
chebi:128085				LSM-39641		439.593	C1CCN2[C@H](CN(C1)CC3=CN=CC=C3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	InChI=1S/C29H33N3O/c33-22-28-29(26-14-12-24(13-15-26)11-10-23-7-2-1-3-8-23)27-21-31(17-4-5-18-32(27)28)20-25-9-6-16-30-19-25/h1-3,6-16,19,27-29,33H,4-5,17-18,20-22H2/t27-,28-,29+/m1/s1	ORVIWTYNJHNTDZ-NLDZOOGBSA-N	C29H33N3O				lincs	LSM-39641;	;formula	C29H33N3O
chebi:69165				Mauritine A N-oxide		InChI=1S/C32H41N5O6/c1-20(2)27(35-29(38)21(3)37(4,5)42)32(41)36-18-16-26-28(36)31(40)34-25(19-23-9-7-6-8-10-23)30(39)33-17-15-22-11-13-24(43-26)14-12-22/h6-15,17,20-21,25-28H,16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/b17-15-/t21-,25-,26-,27-,28-/m0/s1	591.69780	C32H41N5O6	MWQUPAZWQQWEPK-NHFZPNTRSA-N	[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)[N+](C)(C)[O-])C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\\C=C/c1ccc(O2)cc1		chebi:23449		pmid	22148241;	;formula	C32H41N5O6
chebi:16265		chebi:15126	chebi:26804	chebi:9305		succinic semialdehyde		succinic acid semialdehyde	Succinic semialdehyde	UIUJIQZEACWQSV-UHFFFAOYSA-N	beta-formylpropionic acid	succinaldehydic acid	Succinate semialdehyde	3-formylpropanoic acid	4-Oxobutanoate	semialdehyde succinique	C4H6O3	succinic semialdehyde	InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)	3-formylpropionic acid	102.08864	[H]C(=O)CCC(O)=O	4-oxobutanoic acid		chebi:26643		um-bbd_compid	c0311;	;kegg	C00232;	;formula	C4H6O3;	;cas	692-29-5;	;beilstein	1745187;	;knapsack	C00019682
chebi:95380				(2R,3R,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-[1-oxo-2-(2-pyridinyl)ethyl]-2-azetidinecarbonitrile		FLQYRXYGAVUNDA-QZNHQXDQSA-N	InChI=1S/C23H21N3O2/c24-14-20-23(18-10-8-17(9-11-18)7-6-16-4-5-16)21(15-27)26(20)22(28)13-19-3-1-2-12-25-19/h1-3,8-12,16,20-21,23,27H,4-5,13,15H2/t20-,21+,23+/m0/s1	C23H21N3O2	371.433	C1CC1C#CC2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)CC4=CC=CC=N4)CO				lincs	LSM-6759;	;formula	C23H21N3O2
chebi:67678				Lasiodonin acetonide		404.49660	[H][C@]12C[C@]3([H])OC(C)(C)O[C@@]4([H])CCC(C)(C)[C@@]5([H])[C@H](O)[C@@]6(O)OC[C@@]45[C@@]3([H])[C@@]6(C1)C(=O)C2=C	InChI=1S/C23H32O6/c1-11-12-8-13-15-21-10-27-23(26,22(15,9-12)17(11)24)18(25)16(21)19(2,3)7-6-14(21)29-20(4,5)28-13/h12-16,18,25-26H,1,6-10H2,2-5H3/t12-,13-,14-,15-,16+,18-,21-,22-,23+/m0/s1	C23H32O6	FTUVGFINORCONN-AWHSDHHNSA-N				pmid	21534539;	;formula	C23H32O6
chebi:67309		chebi:9000		salannin		(2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-3-(acetyloxy)-8-(furan-3-yl)-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-5-yl (2E)-2-methylbut-2-enoate	Azadriactin	InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3/b17-9+/t21-,22-,23-,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1	COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3OC(C)=O)OC(=O)C(\\C)=C\\C	596.70780	CJHBVBNPNXOWBA-REXVOHEDSA-N	C34H44O9		chebi:47622		kegg	C08780;	;formula	C34H44O9;	;cas	992-20-1;	;patent	JP2004277393;	;pmid	24075352	10563041	24226248	9131784	21263200;	;knapsack	C00003728;	;reaxys	5326288
chebi:106594				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C29H41N3O4/c1-6-10-28(33)30-24-13-14-26-25(17-24)29(34)31(4)19-27(35-5)21(2)18-32(22(3)20-36-26)16-15-23-11-8-7-9-12-23/h7-9,11-14,17,21-22,27H,6,10,15-16,18-20H2,1-5H3,(H,30,33)/t21-,22+,27+/m1/s1	C29H41N3O4	DDLXNYQUNGDADK-VHSZZVNMSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC3=CC=CC=C3)C	495.655		chebi:24995		lincs	LSM-17952;	;formula	C29H41N3O4
chebi:79530				2-Nitroestra-1,3,5(10)-triene-3,17beta-diol		C18H23NO4	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(cc34)[N+]([O-])=O)[C@@H]1CC[C@@H]2O	2-Nitroestradiol	InChI=1S/C18H23NO4/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19(22)23)9-13(10)11/h8-9,11-12,14,17,20-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1	317.37950	GWIXIEVQSOLTQI-XSSYPUMDSA-N				kegg	C15007;	;formula	C18H23NO4
chebi:88756				CE(18:3(6Z,9Z,12Z))		Cholesterol Ester(18:3w6/0:0)	CE(18:3n6/0:0)	(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate	Cholesteryl 1-gamma-linolenoic acid	18:3(6Z,9Z,12Z) Cholesterol ester	InChI=1S/C45H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,17-18,26,35-36,38-42H,7-10,13,16,19-25,27-34H2,1-6H3/b12-11-,15-14-,18-17-/t36-,38+,39?,40?,41?,42?,44+,45-/m1/s1	Cholesterol 1-(6Z,9Z,12Z-octadecatrienoic acid)	Cholesteryl 1-(6Z,9Z,12Z-octadecatrienoic acid)	O([C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O	Cholesteryl 1-(6Z,9Z,12Z-octadecatrienoate)	GOHHVMNZYOLIPQ-BMVHEVBDSA-N	Cholesterol 1-(6Z,9Z,12Z-octadecatrienoic acid	Cholesterol Ester(18:3)	Cholesteryl 1-gamma-linolenoate	Cholesteryl 1-g-linolenoic acid	1-gamma-Linolenoyl-cholesterol	Cholesterol 1-g-linolenoic acid	Cholesterol 1-gamma-linolenoate	Cholesterol Ester(18:3/0:0)	CE(18:3)	Cholesteryl 1-(6Z,9Z,12Z-octadecatrienoate	Cholesterol 1-g-linolenoate	1-g-Linolenoyl-cholesterol	Cholesterol Ester(18:3n6/0:0)	CE(18:3w6/0:0)	Cholesteryl 1-(6Z,9Z,12Z-octadecatrienoic acid	Cholesterol 1-gamma-linolenoic acid	C45H74O2	647.070	Cholesterol 1-(6Z,9Z,12Z-octadecatrienoate	CE(18:3/0:0)	Cholesteryl 1-g-linolenoate	Cholesterol 1-(6Z,9Z,12Z-octadecatrienoate)		chebi:132004		hmdb	HMDB10369;	;pmid	21359215;	;formula	C45H74O2
chebi:119687				2-(dimethylamino)-N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		InChI=1S/C24H34N4O5S/c1-17-13-28(18(2)16-29)34(31,32)23-7-6-20(19-8-10-25-11-9-19)12-21(23)33-22(17)14-27(5)24(30)15-26(3)4/h6-12,17-18,22,29H,13-16H2,1-5H3/t17-,18+,22-/m0/s1	C24H34N4O5S	490.618	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO	NALQGZGZTMNLHT-SVMVAKDDSA-N				lincs	LSM-31132;	;formula	C24H34N4O5S
chebi:88138				2-hydro-beta-NAD(2-)		663.426	N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5CC(=CC=C5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3O)O	InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-3,7-8,10-11,13-16,20-21,29-32H,4-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-2/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	C21H27N7O14P2	1,2-dihydro-beta-NAD	TVJJIHUATXWSJG-NNYOXOHSSA-L				reaxys	22965075;	;metacyc	CPD-18088;	;formula	C21H27N7O14P2;	;pmid	25531177
chebi:105518				4-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine		InChI=1S/C14H12F3NS/c15-14(16,17)10-3-1-9(2-4-10)13-11-6-8-19-12(11)5-7-18-13/h1-4,6,8,13,18H,5,7H2	C1CNC(C2=C1SC=C2)C3=CC=C(C=C3)C(F)(F)F	C14H12F3NS	283.314	KIPRTQNWIXZVKX-UHFFFAOYSA-N				lincs	LSM-16881;	;formula	C14H12F3NS
chebi:28025		chebi:1399	chebi:19902		3,5-dichloro-4-hydroxyphenylpyruvic acid		NPVWMTXVBADMFC-UHFFFAOYSA-N	3,5-dichloro-4-hydroxyphenylpyruvate	InChI=1S/C9H6Cl2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)	249.048	C9H6Cl2O4	3,5-Dichloro-4-hydroxyphenylpyruvate	OC(=O)C(=O)Cc1cc(Cl)c(O)c(Cl)c1		chebi:23697		kegg	C04323;	;formula	C9H6Cl2O4
chebi:124519				4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C28H38N4O6	IVCWXLSTMUVHLA-WYEJZRMESA-N	InChI=1S/C28H38N4O6/c1-17(2)29-28(37)30-22-10-11-24-23(12-22)26(34)32(19(4)16-33)13-18(3)25(38-24)15-31(5)14-20-6-8-21(9-7-20)27(35)36/h6-12,17-19,25,33H,13-16H2,1-5H3,(H,35,36)(H2,29,30,37)/t18-,19+,25+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@@H](C)CO	526.626		chebi:22723		lincs	LSM-35961;	;formula	C28H38N4O6
chebi:128568				(4S,7R)-4,7-bis(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		C1CN2C=C(COC[C@H](NC(=O)[C@H]1CC3=CC=CC=C3)CC4=CC=CC=C4)N=N2	InChI=1S/C23H26N4O2/c28-23-20(13-18-7-3-1-4-8-18)11-12-27-15-22(25-26-27)17-29-16-21(24-23)14-19-9-5-2-6-10-19/h1-10,15,20-21H,11-14,16-17H2,(H,24,28)/t20-,21-/m1/s1	YTMMXCOCLAUKDR-NHCUHLMSSA-N	390.479	C23H26N4O2		chebi:24995		lincs	LSM-40122;	;formula	C23H26N4O2
chebi:93878				1-[1-(3-chloro-4-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-4-piperidinecarboxamide		353.776	C1CN(CCC1C(=O)N)C2CC(=O)N(C2=O)C3=CC(=C(C=C3)F)Cl	InChI=1S/C16H17ClFN3O3/c17-11-7-10(1-2-12(11)18)21-14(22)8-13(16(21)24)20-5-3-9(4-6-20)15(19)23/h1-2,7,9,13H,3-6,8H2,(H2,19,23)	C16H17ClFN3O3	UMMYLBGDOPRQOH-UHFFFAOYSA-N				lincs	LSM-4452;	;formula	C16H17ClFN3O3
chebi:91136				5(S),11(R)-DiHETE		5,11-diHETE	336.466	C20H32O4	(5S,6E,8Z,11R,12E,14Z)-5,11-dihydroxyicosa-6,8,12,14-tetraenoic acid	5S,11R-DiHETE	GVBURXXHWSCJSI-ZZHGHEOFSA-N	5S,11R-dihydroxy-6E,8Z,12E,14Z-eicosatetraenoic acid	[C@H](CCCC(O)=O)(/C=C/C=C\\C[C@H](/C=C/C=C\\CCCCC)O)O	InChI=1S/C20H32O4/c1-2-3-4-5-6-7-9-13-18(21)14-10-8-11-15-19(22)16-12-17-20(23)24/h6-11,13,15,18-19,21-22H,2-5,12,14,16-17H2,1H3,(H,23,24)/b7-6-,10-8-,13-9+,15-11+/t18-,19+/m0/s1	(5S,6E,8Z,11R,12E,14Z)-5,11-dihydroxyicosatetraenoic acid		chebi:72868		lipid_maps_instance	LMFA03060095;	;reaxys	20544176;	;formula	C20H32O4;	;pmid	22068350	26282205	19752399
chebi:92407				N-(4-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)anilino]-1-piperidinecarbothioamide		QNJXIHNHLVGHKY-UHFFFAOYSA-N	C19H21F3N4S	CC1=CC(=NC=C1)NC(=S)N2CCC(CC2)NC3=CC=CC(=C3)C(F)(F)F	394.459	InChI=1S/C19H21F3N4S/c1-13-5-8-23-17(11-13)25-18(27)26-9-6-15(7-10-26)24-16-4-2-3-14(12-16)19(20,21)22/h2-5,8,11-12,15,24H,6-7,9-10H2,1H3,(H,23,25,27)				lincs	LSM-2505;	;formula	C19H21F3N4S
chebi:73939				(3S,5S)-carbapenam-3-carboxylate		RJPDELAUUYAFTQ-WHFBIAKZSA-M	(3S,5S)-carbapenam-3-caboxylate	C7H8NO3	(2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate	InChI=1S/C7H9NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h4-5H,1-3H2,(H,10,11)/p-1/t4-,5-/m0/s1	154.14330	[H][C@@]12CC[C@H](N1C(=O)C2)C([O-])=O		chebi:35757		kegg	C17367;	;metacyc	CPD-9371;	;formula	C7H8NO3;	;pmid	15174175
chebi:81249				beta-Phocaecholate		C[C@H](C[C@@H](O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	SLDVWYDDPPFGHK-WEZRZJDESA-N	C24H40O5	beta-Phocaecholic acid	InChI=1S/C24H40O5/c1-13(10-20(27)22(28)29)16-4-5-17-21-18(7-9-24(16,17)3)23(2)8-6-15(25)11-14(23)12-19(21)26/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20-,21+,23+,24-/m1/s1	(23R)-Hydroxychenodeoxycholate	408.57140		chebi:3098		cas	105369-89-9;	;kegg	C17654;	;formula	C24H40O5
chebi:92545				6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid		HPNSFSBZBAHARI-UHFFFAOYSA-N	InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)	C17H20O6	CC1=C(C(=C(C2=C1COC2=O)O)CC=C(C)CCC(=O)O)OC	320.338				lincs	LSM-2681;	;formula	C17H20O6
chebi:58143				5-dehydro-D-gluconate		C6H9O7	5-ketolactonate	5-dehydro-D-gluconate anion	193.13150	5-dehydro-D-gluconate	D-xylo-hex-5-ulosonate	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5-/m1/s1	5-dehydro-D-gluconate(1-)	IZSRJDGCGRAUAR-MROZADKFSA-M	5-ketogluconate	OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O		chebi:35757	chebi:33721		formula	C6H9O7
chebi:114406				4-methyl-3-[[1-oxo-2-(4-oxo-3-quinazolinyl)ethyl]amino]benzoic acid methyl ester		351.357	CC1=C(C=C(C=C1)C(=O)OC)NC(=O)CN2C=NC3=CC=CC=C3C2=O	C19H17N3O4	InChI=1S/C19H17N3O4/c1-12-7-8-13(19(25)26-2)9-16(12)21-17(23)10-22-11-20-15-6-4-3-5-14(15)18(22)24/h3-9,11H,10H2,1-2H3,(H,21,23)	DQHBGBDEYQPZPP-UHFFFAOYSA-N		chebi:48470		lincs	LSM-25866;	;formula	C19H17N3O4
chebi:61739				aureobasidin A		1085.42010	(3R,6S,9S,12S,15S,21S,24S,29aS)-21,24-dibenzyl-15-[(2R)-butan-2-yl]-9-isobutyl-6,12,18-triisopropyl-5,11,23-trimethyl-3-[(2R)-3-methylbutan-2-yl]octadecahydro-1H,15H-pyrrolo[1,2-m][1,4,7,10,13,16,19,22,25]oxaoctaazacycloheptacosine-1,4,7,10,13,16,19,22,25-nonone	basifungin	InChI=1S/C60H92N8O10/c1-17-39(12)51-55(72)63-47(36(6)7)53(70)61-44(32-41-25-20-18-21-26-41)56(73)65(14)46(33-42-27-22-19-23-28-42)58(75)68-30-24-29-45(68)52(69)64-48(40(13)35(4)5)59(76)66(15)49(37(8)9)54(71)62-43(31-34(2)3)57(74)67(16)50(38(10)11)60(77)78-51/h18-23,25-28,34-40,43-51H,17,24,29-33H2,1-16H3,(H,61,70)(H,62,71)(H,63,72)(H,64,69)/t39-,40-,43+,44+,45+,46+,47?,48-,49+,50+,51+/m1/s1	(3S,6S,9S,12S,15S,18S,21S,24R,27S)-12,24-bis[(2R)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3,6-bis(phenylmethyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone	N-((2R,3R)-2-hydroxy-3-methylvaleryl)-N-methyl-L-valyl-L-phenylalanyl-N-methyl-L-phenylalanyl-L-prolyl-L- alloisoleucyl-N-methyl-L-valyl-L-leucyl-3-hydroxy-N-methyl- L-valine alpha1-lactone	C60H92N8O10	Antibiotic R106I	YHSKJPXGXIYLHB-OTNPUQRPSA-N	CC[C@@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C(NC1=O)C(C)C)[C@H](C)C(C)C		chebi:35213	chebi:25903		cas	127785-64-2;	;formula	C60H92N8O10
chebi:60486				trehalose monomycolate		trehalose monomycolates		chebi:27083		
chebi:108868				1-(4-fluorophenyl)-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	535.611	InChI=1S/C29H34FN5O4/c1-19-15-35(20(2)18-36)28(37)24-5-4-6-25(33-29(38)32-23-9-7-22(30)8-10-23)27(24)39-26(19)17-34(3)16-21-11-13-31-14-12-21/h4-14,19-20,26,36H,15-18H2,1-3H3,(H2,32,33,38)/t19-,20+,26+/m0/s1	VBGZKSFWINXWAF-OUDXUNEISA-N	C29H34FN5O4				lincs	LSM-20267;	;formula	C29H34FN5O4
chebi:80915				Zederone		C15H18O3	InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5-/t14-,15-/m1/s1	246.30160	CVIVANCKIBYAOP-LGIYYPAKSA-N	Cc1coc2CC(C)=CCC[C@]3(C)O[C@@H]3C(=O)c12		chebi:76224		kegg	C17085;	;formula	C15H18O3
chebi:567361		chebi:31407	chebi:568373		cladribine		2-chloro-6-amino-9-(2-deoxy-beta-D-erythro-pentofuranosyl)purine	(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol	C10H12ClN5O3	2-chlorodeoxyadenosine	2-chloro-deoxyadenosine	CldAdo	cladribine	2-chloro-2'-deoxyadenosine	285.68700	2-CdA	Nc1nc(Cl)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1	cladribina	Cladribine	cladribinum	InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1	2ClAdo	PTOAARAWEBMLNO-KVQBGUIXSA-N	2-chloro-2'-deoxy-beta-adenosine		chebi:19254		wikipedia	Cladribine;	;beilstein	624220;	;lincs	LSM-5976;	;kegg	D01370;	;formula	C10H12ClN5O3;	;patent	US4760137	EP173059;	;cas	4291-63-8;	;drugbank	DB00242;	;pmid	18570408	17526755	26024233
chebi:82561				4-[(Hydroxymethyl)nitrosoamino]-1-(3-pyridinyl)-1-butanone		OCN(CCCC(=O)c1cccnc1)N=O	223.22850	InChI=1S/C10H13N3O3/c14-8-13(12-16)6-2-4-10(15)9-3-1-5-11-7-9/h1,3,5,7,14H,2,4,6,8H2	C10H13N3O3	DADWKWOJOMSGPK-UHFFFAOYSA-N		chebi:76224		kegg	C19563;	;formula	C10H13N3O3
chebi:103777				N-[[(2R,3S)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(2-pyridinyl)acetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@H]1CN(C)C(=O)CC4=CC=CC=N4)[C@H](C)CO	UXOYYOHZEHALJU-XXAUWVGASA-N	InChI=1S/C30H38N4O4/c1-21-18-34(22(2)20-35)30(37)26-15-24(13-12-23-9-5-4-6-10-23)17-32-29(26)38-27(21)19-33(3)28(36)16-25-11-7-8-14-31-25/h7-8,11,14-15,17,21-23,27,35H,4-6,9-10,16,18-20H2,1-3H3/t21-,22+,27-/m0/s1	C30H38N4O4	518.648		chebi:35618		lincs	LSM-15121;	;formula	C30H38N4O4
chebi:48566		chebi:9567	chebi:48564		thioridazine hydrochloride		Aldazine	Thioridazine chloride	Melleretten	C21H26N2S2.HCl	C21H27ClN2S2	Thioridazine Hcl	2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine hydrochloride	407.03500	Orsanil	Mellaril	Ridazin	Meleril	10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine hydrochloride	Melleril	Ridazine	Sonapax Hydrochloride	Mellaril Hydrochloride	Mallorol	Cl.CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1	Mellerette	NZFNXWQNBYZDAQ-UHFFFAOYSA-N	InChI=1S/C21H26N2S2.ClH/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23;/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1H				beilstein	4170703;	;cas	130-61-0;	;kegg	D00798;	;formula	407.03500	C21H26N2S2.HCl	C21H27ClN2S2;	;drugbank	DB00679
chebi:117707				1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		InChI=1S/C34H46N4O5/c1-23-20-38(24(2)22-39)33(40)29-19-27(35-34(41)36-30-15-10-13-26-12-6-7-14-28(26)30)16-17-31(29)43-25(3)11-8-9-18-42-32(23)21-37(4)5/h6-7,10,12-17,19,23-25,32,39H,8-9,11,18,20-22H2,1-5H3,(H2,35,36,41)/t23-,24-,25-,32-/m1/s1	590.754	HBVPERRGRWZCML-MTCUJEMASA-N	C34H46N4O5	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-29156;	;formula	C34H46N4O5
chebi:121020				4-(6-methyl-4-phenyl-2-quinazolinyl)-1-piperazinecarboxaldehyde		CC1=CC2=C(C=C1)N=C(N=C2C3=CC=CC=C3)N4CCN(CC4)C=O	InChI=1S/C20H20N4O/c1-15-7-8-18-17(13-15)19(16-5-3-2-4-6-16)22-20(21-18)24-11-9-23(14-25)10-12-24/h2-8,13-14H,9-12H2,1H3	332.400	C20H20N4O	MPBDJZHWZQFXAO-UHFFFAOYSA-N				lincs	LSM-32463;	;formula	C20H20N4O
chebi:129528				LSM-41079		InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-19-18(28-4)9-8-16(30-19)10-11-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16-,18-,19-/m0/s1	415.484	C[C@H]1C(=O)N(C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	LYYREMJMDQKNES-CBVHJVASSA-N	C22H29N3O5		chebi:24995		lincs	LSM-41079;	;formula	C22H29N3O5
chebi:69595				Marinacarboline D		396.44120	CC(=O)c1nc(cc2c3ccccc3[nH]c12)C(=O)NCCc1c[nH]c2ccccc12	C24H20N4O2	1-Acetyl-N-[2-(1H-indol-3-yl)ethyl]-9H-beta-carboline-3-carboxamide	PCOBOAPRWGQQGA-UHFFFAOYSA-N	InChI=1S/C24H20N4O2/c1-14(29)22-23-18(17-7-3-5-9-20(17)27-23)12-21(28-22)24(30)25-11-10-15-13-26-19-8-4-2-6-16(15)19/h2-9,12-13,26-27H,10-11H2,1H3,(H,25,30)				pmid	21977916;	;formula	C24H20N4O2
chebi:115914				N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C20H31N3O4/c1-6-19(24)22-15-7-8-16-17(9-15)27-12-14(3)21-10-13(2)18(26-5)11-23(4)20(16)25/h7-9,13-14,18,21H,6,10-12H2,1-5H3,(H,22,24)/t13-,14-,18-/m0/s1	C20H31N3O4	ACBVZQMFXFPRGI-DEYYWGMASA-N	377.479	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN[C@H](CO2)C)C)OC)C		chebi:24995		lincs	LSM-27371;	;formula	C20H31N3O4
chebi:36817				4'-iodo-5-methoxyvalerophenone (E)-O-(2-aminoethyl)oxime		COCCCC\\C(c1ccc(I)cc1)=N/OCCN	(1E)-1-(4-iodophenyl)-5-methoxypentan-1-one O-(2-aminoethyl)oxime	376.23329	4'-iodo-5-methoxyvalerophenone O-(2-aminoethyl)oxime	InChI=1S/C14H21IN2O2/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11,16H2,1H3/b17-14+	C14H21IN2O2	AIGISFVXORKSSX-SAPNQHFASA-N		chebi:36815		pmid	7767308;	;formula	C14H21IN2O2
chebi:53239				dibenzothiazol-2-yl disulfide		Dibenzothiazolyl disulphide	InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H	Bis(benzothiazolyl) disulfide	Bis(2-benzothiazyl) disulfide	Thiofide	Dibenzoylthiazyl disulfide	2,2'-Benzothiazyl disulfide	AFZSMODLJJCVPP-UHFFFAOYSA-N	benzothiazyl disulfide	Dibenzothiazolyl disulfide	Dibenzothiazyl disulfide	Bis(2-benzothiazolyl) disulfide	2,2'-Dibenzothiazyl disulfide	BTS-SBT	Benzothiazole disulfide	benzothiazolyl disulfide	C14H8N2S4	2,2'-dithiobis(1,3-benzothiazole)	di(1,3-benzothiazol-2-yl) disulfide	S(Sc1nc2ccccc2s1)c1nc2ccccc2s1	2,2'-Bis(benzothiazolyl) disulfide	2-Mercaptobenzothiazole disulfide	332.48700		chebi:35489		cas	120-78-5;	;formula	C14H8N2S4;	;beilstein	285796;	;patent	EP0135102	CN1827608	EP0112794	EP0392052;	;pmid	15023086	18568896;	;reaxys	285796
chebi:93679				1-[4-[2-(4-methoxyphenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]ethanone		InChI=1S/C25H25N5O2/c1-18(31)28-12-14-29(15-13-28)25-17-22(19-6-4-3-5-7-19)26-24-16-23(27-30(24)25)20-8-10-21(32-2)11-9-20/h3-11,16-17H,12-15H2,1-2H3	427.499	CC(=O)N1CCN(CC1)C2=CC(=NC3=CC(=NN32)C4=CC=C(C=C4)OC)C5=CC=CC=C5	C25H25N5O2	APQIVKLWLHXSLW-UHFFFAOYSA-N				lincs	LSM-4157;	;formula	C25H25N5O2
chebi:73013				Ac-Gln-D-Phe-His-D-Pro-betaAla		InChI=1S/C30H40N8O8/c1-18(39)35-21(9-10-25(31)40)27(43)36-22(14-19-6-3-2-4-7-19)28(44)37-23(15-20-16-32-17-34-20)30(46)38-13-5-8-24(38)29(45)33-12-11-26(41)42/h2-4,6-7,16-17,21-24H,5,8-15H2,1H3,(H2,31,40)(H,32,34)(H,33,45)(H,35,39)(H,36,43)(H,37,44)(H,41,42)/t21-,22+,23-,24+/m0/s1	Ac-QfHpbeta-OH	N-ACETYL-L-GLN-D-PHE-L-HIS-D-PRO-B-ALA-OH	C30H40N8O8	KLKHWFRYTZAAFL-UARRHKHWSA-N	CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)NCCC(O)=O	N(2)-acetyl-L-glutaminyl-D-phenylalanyl-L-histidyl-D-prolyl-beta-alanine	640.68740		chebi:48545		pdb	1MCE;	;pmid	8346191;	;formula	C30H40N8O8
chebi:68973				squamostatin-A		[H][C@]1(CC[C@@H](CCCCCCCCCC2=C[C@H](C)OC2=O)O1)[C@@H](O)CC[C@@H](O)[C@@]1([H])CC[C@@]([H])(O1)[C@@H](O)CCC[C@@H](O)CCCCCC	C37H66O8	InChI=1S/C37H66O8/c1-3-4-5-12-16-29(38)17-14-19-31(39)35-24-25-36(45-35)33(41)22-21-32(40)34-23-20-30(44-34)18-13-10-8-6-7-9-11-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,29-,30+,31-,32-,33+,34-,35+,36+/m0/s1	638.91510	HKIHGTSLUYNNHM-LIASLPPCSA-N	(5S)-3-(9-{(2R,5S)-5-[(1S,4R)-4-{(2R,5R)-5-[(1S,5S)-1,5-Dihydroxyundecyl]tetrahydro-2-furanyl}-1,4-dihydroxybutyl]tetrahydro-2-furanyl}nonyl)-5-methyl-2(5H)-furanone				pmid	22011319;	;formula	C37H66O8
chebi:98271				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,2-oxazole-5-carboxamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C	CRZDWKBDRGRNEI-SXGZJXTBSA-N	C22H30N4O7S	InChI=1S/C22H30N4O7S/c1-14-11-26(34(5,29)30)15(2)13-32-18-7-6-16(24-21(27)19-8-9-23-33-19)10-17(18)22(28)25(3)12-20(14)31-4/h6-10,14-15,20H,11-13H2,1-5H3,(H,24,27)/t14-,15-,20+/m1/s1	494.563		chebi:24995		lincs	LSM-9650;	;formula	C22H30N4O7S
chebi:18212		chebi:15077	chebi:9090		selenite(2-)		selenite	Selenite	O3Se	[O-][Se]([O-])=O	trioxoselenate(2-)	126.95820	[SeO3](2-)	trioxidoselenate(2-)	MCAHWIHFGHIESP-UHFFFAOYSA-L	trioxoselenate(IV)	InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-2	Selenit				cas	14124-67-5;	;um-bbd_compid	c0741;	;kegg	C05684;	;gmelin	100833;	;formula	O3Se
chebi:81186				multinoside A		C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	quercetin 3-glucosyl-(1->4)-rhamnoside	InChI=1S/C27H30O16/c1-8-23(42-27-21(37)19(35)17(33)15(7-28)41-27)20(36)22(38)26(39-8)43-25-18(34)16-13(32)5-10(29)6-14(16)40-24(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17,19-23,26-33,35-38H,7H2,1H3/t8-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranoside	C27H30O16	CAENGMLSMONNBU-QLYOBGCHSA-N	610.51750				kegg	C17563;	;hmdb	HMDB37935;	;pmid	18449498;	;formula	C27H30O16;	;reaxys	4285619
chebi:106300				N-[[(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)C(=O)CC3=CC=CC=C3)[C@H](C)CO	RCWBPICPBWJXDU-BKSPAHHJSA-N	C28H36N4O4	492.611	InChI=1S/C28H36N4O4/c1-20-17-32(21(2)19-33)28(35)24-14-23(12-9-13-30(3)4)16-29-27(24)36-25(20)18-31(5)26(34)15-22-10-7-6-8-11-22/h6-8,10-11,14,16,20-21,25,33H,13,15,17-19H2,1-5H3/t20-,21+,25-/m0/s1		chebi:22160		lincs	LSM-17661;	;formula	C28H36N4O4
chebi:111959				N-[(4R,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4	InChI=1S/C29H39N3O4/c1-20-16-32(17-23-10-11-23)21(2)19-36-26-13-12-24(30-28(33)14-22-8-6-5-7-9-22)15-25(26)29(34)31(3)18-27(20)35-4/h5-9,12-13,15,20-21,23,27H,10-11,14,16-19H2,1-4H3,(H,30,33)/t20-,21+,27+/m0/s1	C29H39N3O4	CVHVMLMNHJNHLJ-FYQCMVGJSA-N	493.639		chebi:24995		lincs	LSM-23372;	;formula	C29H39N3O4
chebi:38603				chlormephos		S-(chloromethyl) O,O-diethyl phosphorodithioate	S-(chloromethyl) O,O-diethyl dithiophosphate	Phosphorodithioic acid, S-(chloromethyl) O,O-diethyl ester	CCOP(=S)(OCC)SCCl	234.70604	Chlormephos	InChI=1S/C5H12ClO2PS2/c1-3-7-9(10,8-4-2)11-5-6/h3-5H2,1-2H3	C5H12ClO2PS2	Chlormethylfos	QGTYWWGEWOBMAK-UHFFFAOYSA-N				cas	24934-91-6;	;beilstein	1680996;	;kegg	C18686;	;formula	C5H12ClO2PS2
chebi:127343				17-(4-hydroxyphenyl)heptadecanoic acid		KGNHPHVILCBASG-UHFFFAOYSA-N	C(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)(=O)O	C23H38O3	17-(4-hydroxyphenyl)heptadecanoic acid	362.547	InChI=1S/C23H38O3/c24-22-19-17-21(18-20-22)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-23(25)26/h17-20,24H,1-16H2,(H,25,26)		chebi:25384		metacyc	CPD-18623;	;pmid	20553505;	;formula	C23H38O3;	;reaxys	19953719
chebi:67298				nimolicinol		C28H34O7	VXKRRVRNHBWLTO-VBPYNQNZSA-N	CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)O[C@]3(O)c3ccoc3)[C@]12C	(1S,4bR,5R,6aR,10aR,10bR,12aR)-1-(furan-3-yl)-1-hydroxy-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-3,4b,5,6,6a,7,8,10a,10b,11,12,12a-dodecahydro-1H-naphtho[2,1-f]isochromen-5-yl acetate	InChI=1S/C28H34O7/c1-16(29)34-22-13-19-24(2,3)21(30)8-10-25(19,4)18-7-11-26(5)20(27(18,22)6)14-23(31)35-28(26,32)17-9-12-33-15-17/h8-10,12,14-15,18-19,22,32H,7,11,13H2,1-6H3/t18-,19+,22-,25-,26-,27-,28-/m1/s1	482.56540		chebi:26878	chebi:36130	chebi:18946	chebi:47622	chebi:51689		reaxys	9235734;	;formula	C28H34O7;	;pmid	12193026	19551731	21381696
chebi:64361				beta-sesquiphellandrene		(-)-beta-Sesquiphellandrene	[H][C@@]1(CCC(=C)C=C1)[C@@H](C)CCC=C(C)C	204.35110	beta-sesquiphellandrene	(-)-beta-sesquiphellandrene	(R)-3-methylene-6-[(S)-6-methylhept-5-en-2-yl]-cyclohex-1-ene	PHWISBHSBNDZDX-LSDHHAIUSA-N	(-)-(6R,7S)-sesquiphellandrene	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15+/m0/s1	(3R)-3-[(2S)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene	C15H24				kegg	C16776;	;formula	C15H24;	;cas	20307-83-9;	;metacyc	CPD-8247;	;reaxys	2554167;	;knapsack	C00007630;	;pmid	21880075	8064299
chebi:86178				1-[(9Z)-octadecenoyl]-2-[(5Z,8Z,11Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine		GPCho(18:1n9/20:3n9)	1-Oleoyl-2-meadoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:1n9/20:3n9)	GPCho(18:1/20:3)	(2R)-2-{[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy}-3-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	C46H84NO8P	PC(18:1(9Z)/20:3(5Z,8Z,11Z))	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/CCCCCCCC	APIPSPZJMLSCBO-NRTPYZNRSA-N	PC(18:1n9/20:3n9)	InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20-22,24-25,27,31,33,44H,6-19,23,26,28-30,32,34-43H2,1-5H3/b22-20-,24-21-,27-25-,33-31-/t44-/m1/s1	810.13480	GPCho(18:1w9/20:3w9)		chebi:64526		hmdb	HMDB08112;	;formula	C46H84NO8P;	;lipid_maps_instance	LMGP01010904
chebi:84385				1-myristoyl-2-palmitoyl-sn-glycerol		1-tetradecanoyl-2-hexadecanoyl-sn-glycerol	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl hexadecanoate	DG(14:0/16:0)	Diacylglycerol(14:0/16:0)	NYNQTTOUQMCOEM-HKBQPEDESA-N	DG(14:0/16:0/0:0)	DG(30:0)	DAG(30:0)	540.85830	Diacylglycerol(30:0)	DG(14:0/16:0/0:0)[iso2]	C33H64O5	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC	DAG(14:0/16:0)	InChI=1S/C33H64O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(36)38-31(29-34)30-37-32(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h31,34H,3-30H2,1-2H3/t31-/m0/s1		chebi:17815	chebi:87691		hmdb	HMDB07011;	;formula	C33H64O5;	;lipid_maps_instance	LMGL02010378
chebi:79265				bhos#30		AVROBGCULUIOHS-QBRBXANFSA-N	(3R)-17-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxyheptadecanoic acid	InChI=1S/C23H44O7/c1-18-20(25)17-21(26)23(30-18)29-15-13-11-9-7-5-3-2-4-6-8-10-12-14-19(24)16-22(27)28/h18-21,23-26H,2-17H2,1H3,(H,27,28)/t18-,19+,20+,21+,23+/m0/s1	432.59130	C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O	C23H44O7	3R-hydroxy-17-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-heptadecanoic acid		chebi:61355	chebi:25384		smid	bhos%2330;	;cas	1355682-83-5;	;reaxys	22233485;	;formula	C23H44O7;	;pmid	22239548
chebi:24508				heparitins				chebi:35722		formula	
chebi:32098				riboflavin sodium phosphate		C17H20N4NaO9P.2H2O	Riboflavin sodium phosphate				cas	130-40-5;	;kegg	D01622;	;formula	C17H20N4NaO9P.2H2O
chebi:53047				hexaprenyl diphosphate		NGFSMHKFTZROKJ-UHFFFAOYSA-N	C30H52O7P2	[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C	InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)	586.67720	3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl trihydrogen diphosphate		chebi:37531		formula	C30H52O7P2
chebi:7947		chebi:589537		pedalitin		QWUHUBDKQQPMQG-UHFFFAOYSA-N	C16H12O7	Pedalitin	InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3	COc1cc2oc(cc(=O)c2c(O)c1O)-c1ccc(O)c(O)c1	2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-chromen-4-one	3',4',5,6-Tetrahydroxy-7-methoxyflavone	316.26230	2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one		chebi:25401		agr	IND44369830;	;kegg	C10119;	;hmdb	HMDB30804;	;formula	316.26230	C16H12O7;	;lipid_maps_instance	LMPK12111231;	;cas	22384-63-0;	;beilstein	1296526;	;reaxys	1296526;	;knapsack	C00003886;	;pmid	18585047	16521110	23058056	19041702	20190530
chebi:111759				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		C30H39N3O7	553.648	InChI=1S/C30H39N3O7/c1-19-14-33(20(2)17-34)30(36)23-5-4-6-24(31-29(35)22-9-11-37-12-10-22)28(23)40-27(19)16-32(3)15-21-7-8-25-26(13-21)39-18-38-25/h4-8,13,19-20,22,27,34H,9-12,14-18H2,1-3H3,(H,31,35)/t19-,20+,27+/m1/s1	NQBSYXGUJZNUSC-JVAFGIKQSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO				lincs	LSM-23173;	;formula	C30H39N3O7
chebi:118917				N-[(2S,3S,6R)-6-[2-[4-(2-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridin-4-ylacetamide		InChI=1S/C23H26FN5O3/c24-19-4-2-1-3-18(19)21-14-29(28-27-21)12-9-17-5-6-20(22(15-30)32-17)26-23(31)13-16-7-10-25-11-8-16/h1-4,7-8,10-11,14,17,20,22,30H,5-6,9,12-13,15H2,(H,26,31)/t17-,20+,22-/m1/s1	WUPYLLMMUFNJPD-PIPMEXSNSA-N	C23H26FN5O3	439.484	C1C[C@@H]([C@H](O[C@H]1CCN2C=C(N=N2)C3=CC=CC=C3F)CO)NC(=O)CC4=CC=NC=C4				lincs	LSM-30366;	;formula	C23H26FN5O3
chebi:40169				(S,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis[N-(1-ethylpropyl)methanediamine]		2,5-BIS{[4-(3-PENTYL)DIAMINOMETHYL]PHENYL}FURAN	UJWNSGSFFBLTEL-NSOVKSMOSA-N	[H]N([H])[C@@]([H])(N([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])c1c([H])c([H])c(c([H])c1[H])-c1oc(c([H])c1[H])-c1c([H])c([H])c(c([H])c1[H])[C@@]([H])(N([H])[H])N([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H]	C28H40N4O	InChI=1S/C28H40N4O/c1-5-23(6-2)31-27(29)21-13-9-19(10-14-21)25-17-18-26(33-25)20-11-15-22(16-12-20)28(30)32-24(7-3)8-4/h9-18,23-24,27-28,31-32H,5-8,29-30H2,1-4H3/t27-,28-/m0/s1	448.64356	(S,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis[N-(1-ethylpropyl)methanediamine]				pdbechem	5AF;	;formula	C28H40N4O
chebi:127099				cyclopropyl-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-6-(5-pyrimidinylmethyl)-1,6-diazaspiro[3.3]heptan-1-yl]methanone		364.442	C1CC1C(=O)N2[C@H]([C@H](C23CN(C3)CC4=CN=CN=C4)C5=CC=CC=C5)CO	QYSLCXVCQUVREI-RBUKOAKNSA-N	C21H24N4O2	InChI=1S/C21H24N4O2/c26-11-18-19(16-4-2-1-3-5-16)21(25(18)20(27)17-6-7-17)12-24(13-21)10-15-8-22-14-23-9-15/h1-5,8-9,14,17-19,26H,6-7,10-13H2/t18-,19+/m0/s1				lincs	LSM-38662;	;formula	C21H24N4O2
chebi:116551				2-acetamido-4,5-dimethyl-3-thiophenecarboxylic acid [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] ester		InChI=1S/C18H19ClN2O6S2/c1-9-10(2)28-17(20-11(3)22)16(9)18(24)27-8-15(23)21-14-7-12(29(4,25)26)5-6-13(14)19/h5-7H,8H2,1-4H3,(H,20,22)(H,21,23)	WKUDJUZAORNBFR-UHFFFAOYSA-N	CC1=C(SC(=C1C(=O)OCC(=O)NC2=C(C=CC(=C2)S(=O)(=O)C)Cl)NC(=O)C)C	C18H19ClN2O6S2	458.939		chebi:13248		lincs	LSM-28006;	;formula	C18H19ClN2O6S2
chebi:66692				melophlin Q		351.52340	InChI=1S/C21H37NO3/c1-16(2)14-12-10-8-6-5-7-9-11-13-15-18(23)19-20(24)17(3)22(4)21(19)25/h16-17,23H,5-15H2,1-4H3/b19-18-	(3Z)-3-(1-hydroxy-13-methyltetradecylidene)-1,5-dimethylpyrrolidine-2,4-dione	DOKONNWENRHBTP-HNENSFHCSA-N	C21H37NO3	CC(C)CCCCCCCCCCC\\C(O)=C1/C(=O)C(C)N(C)C1=O		chebi:24995	chebi:33823	chebi:74223		chemspider	24693565;	;pmid	16755057	19035571;	;formula	C21H37NO3;	;reaxys	10382724
chebi:125962				1-[[(3S,9R,10S)-16-(benzenesulfonamido)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C35H45FN4O7S	684.820	NWAOHTRJRZZISF-GHTOCUPCSA-N	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-48(44,45)30-11-6-5-7-12-30)17-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)35(43)37-28-15-13-27(36)14-16-28/h5-7,11-18,20,24-26,33,38,41H,8-10,19,21-23H2,1-4H3,(H,37,43)/t24-,25-,26-,33-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F		chebi:24995		lincs	LSM-37529;	;formula	C35H45FN4O7S
chebi:94920				N-(2-aminophenyl)-4-[[[(2R,3S)-10-[[cyclohexyl(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		QDRBVCQGVAHXBS-DVIHYUSWSA-N	InChI=1S/C37H47N5O5/c1-24-20-42(25(2)23-43)37(46)29-12-9-15-32(40-35(44)27-10-5-4-6-11-27)34(29)47-33(24)22-41(3)21-26-16-18-28(19-17-26)36(45)39-31-14-8-7-13-30(31)38/h7-9,12-19,24-25,27,33,43H,4-6,10-11,20-23,38H2,1-3H3,(H,39,45)(H,40,44)/t24-,25+,33-/m0/s1	641.801	C37H47N5O5	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO		chebi:22702		lincs	LSM-6139;	;formula	C37H47N5O5
chebi:96138				N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3OC)O[C@@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@@H](C)CO	571.622	MIOBFWIJYZOKSQ-HNMNOHOESA-N	InChI=1S/C32H33N3O7/c1-20-16-35(21(2)18-36)32(38)25-13-22(9-10-23-7-5-6-8-26(23)39-4)15-33-30(25)42-29(20)17-34(3)31(37)24-11-12-27-28(14-24)41-19-40-27/h5-8,11-15,20-21,29,36H,16-19H2,1-4H3/t20-,21+,29-/m1/s1	C32H33N3O7				lincs	LSM-7517;	;formula	C32H33N3O7
chebi:103887				3-phenyl-2-thiophen-2-yl-4,5-dihydroimidazo[1,2-a]quinolin-10-ium		329.440	InChI=1S/C21H17N2S/c1-2-8-17(9-3-1)23-19(20-11-6-14-24-20)15-22-18-10-5-4-7-16(18)12-13-21(22)23/h1-11,14-15H,12-13H2/q+1	C1CC2=[N+](C=C(N2C3=CC=CC=C3)C4=CC=CS4)C5=CC=CC=C51	C21H17N2S	GQURBCLQYBAANB-UHFFFAOYSA-N				lincs	LSM-15240;	;formula	C21H17N2S
chebi:69226				caerulomycin G		246.26190	(3,4-dimethoxy-2,2'-bipyridin-6-yl)methanol	COc1cc(CO)nc(-c2ccccn2)c1OC	InChI=1S/C13H14N2O3/c1-17-11-7-9(8-16)15-12(13(11)18-2)10-5-3-4-6-14-10/h3-7,16H,8H2,1-2H3	NOWSJBQEOYCSBC-UHFFFAOYSA-N	C13H14N2O3		chebi:35618		reaxys	21856154;	;formula	C13H14N2O3;	;pmid	21770434
chebi:117670				1-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		584.748	C32H48N4O6	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC	IYJPIDGCXVWPNR-UCTCLUAXSA-N	InChI=1S/C32H48N4O6/c1-22-19-36(23(2)21-37)31(38)28-18-26(34(4)5)13-16-29(28)42-24(3)10-8-9-17-41-30(22)20-35(6)32(39)33-25-11-14-27(40-7)15-12-25/h11-16,18,22-24,30,37H,8-10,17,19-21H2,1-7H3,(H,33,39)/t22-,23-,24+,30+/m1/s1		chebi:24995		lincs	LSM-29119;	;formula	C32H48N4O6
chebi:62859				alpha-D-GalpN-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp		InChI=1S/C18H33NO14/c1-4-8(22)12(26)13(27)18(29-4)33-15-14(10(24)6(3-21)30-16(15)28)32-17-7(19)11(25)9(23)5(2-20)31-17/h4-18,20-28H,2-3,19H2,1H3/t4-,5+,6+,7+,8+,9-,10-,11+,12+,13-,14-,15+,16+,17+,18-/m0/s1	alpha-L-Fuc-(1->2)-[alpha-D-GalN-(1->3)]-beta-D-Gal	2-amino-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranose	C18H33NO14	487.45290	LBOYOVHGRDGNJV-ODSDFXLMSA-N	GalNalpha1,3(Fucalpha1,2)Galbeta	2-amino-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranose	alpha-L-fucosyl-(1->2)-[alpha-D-galactosaminyl-(1->3)]-beta-D-galactose	GalNalpha1->3(Fucalpha1->2)Galbeta	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N)[C@@H](O)[C@H](O)[C@@H]1O	alpha-D-GalN-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal	alpha-L-Fucp-(1->2)-[alpha-D-GalpN-(1->3)]-beta-D-Galp	alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactose	alphaGalN1->3(alphaFuc1->2)betaGal		chebi:66875		pmid	16133833	24749871;	;formula	C18H33NO14
chebi:129208				(8R,9S,10R)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		C25H35N3O3	425.565	LNDCJTLPGUEJLJ-HJOGWXRNSA-N	InChI=1S/C25H35N3O3/c1-31-16-6-7-19-10-12-20(13-11-19)24-22-17-27(25(30)26-21-8-2-3-9-21)14-4-5-15-28(22)23(24)18-29/h10-13,21-24,29H,2-5,8-9,14-18H2,1H3,(H,26,30)/t22-,23-,24-/m0/s1	COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4CCCC4				lincs	LSM-40759;	;formula	C25H35N3O3
chebi:123878				1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CNC	570.678	C30H42N4O7	DZFCVSNNMFSZPA-SFKKSGPHSA-N	InChI=1S/C30H42N4O7/c1-19-16-34(20(2)17-35)29(36)24-13-22(32-30(37)33-23-9-11-26-27(14-23)40-18-39-26)8-10-25(24)41-21(3)7-5-6-12-38-28(19)15-31-4/h8-11,13-14,19-21,28,31,35H,5-7,12,15-18H2,1-4H3,(H2,32,33,37)/t19-,20+,21+,28+/m1/s1		chebi:24995		lincs	LSM-35320;	;formula	C30H42N4O7
chebi:99660				LSM-11039		RCQCJVVJEHACDL-MVOZIGHISA-N	536.684	InChI=1S/C30H36N2O5S/c1-21-11-5-10-16-29(21)38(35,36)31(4)18-28-22(2)17-32(23(3)19-33)30(34)27-15-9-8-14-26(27)25-13-7-6-12-24(25)20-37-28/h5-16,22-23,28,33H,17-20H2,1-4H3/t22-,23-,28-/m1/s1	C30H36N2O5S	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4C)[C@H](C)CO		chebi:35358		lincs	LSM-11039;	;formula	C30H36N2O5S
chebi:86927				S b CA acetate		C29H34O12	CC(=O)OC/C=C/C=1C=CC(=C(C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O	YQRMWUHWJFGRGP-CMDGGOBGSA-N	574.205026528	InChI=1S/C29H34O12/c1-17(30)37-12-8-9-21-10-11-23(24(13-21)34-5)41-27(16-38-18(2)31)28(39-19(3)32)22-14-25(35-6)29(40-20(4)33)26(15-22)36-7/h8-11,13-15,27-28H,12,16H2,1-7H3/b9-8+				formula	C29H34O12
chebi:67738				Hippolide G		C25H40O5	CCONHYLQHTWPKT-KSCXBWFXSA-N	InChI=1S/C25H40O5/c1-19(9-5-11-21(3)16-26)7-4-8-20(2)10-6-12-22(17-27)13-14-24-23(18-28)15-25(29)30-24/h7,10,13,15,21,24,26-28H,4-6,8-9,11-12,14,16-18H2,1-3H3/b19-7+,20-10+,22-13-/t21?,24-/m1/s1	(2R)-2-[(2Z,6E,10E)-16-hydroxy-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-trienyl]-3-(hydroxymethyl)-2H-furan-5-one	420.58210	CC(CO)CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(CO)=C\\C[C@H]1OC(=O)C=C1CO		chebi:49193		pmid	21548579;	;formula	C25H40O5
chebi:19				(+)-Chrysanthenone		CC1=CCC2C(=O)C1C2(C)C	(+)-Chrysanthenone	C10H14O	InChI=1S/C10H14O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-8H,5H2,1-3H3	150.218	IECBDTGWSQNQID-UHFFFAOYSA-N				cas	38301-80-3;	;kegg	C11394;	;knapsack	C00003032;	;formula	C10H14O
chebi:109195				N-cyclopropyl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-4-thiadiazolecarboxamide		428.531	C20H20N4O3S2	InChI=1S/C20H20N4O3S2/c1-27-15-8-4-13(5-9-15)11-21-19(25)18(17-3-2-10-28-17)24(14-6-7-14)20(26)16-12-29-23-22-16/h2-5,8-10,12,14,18H,6-7,11H2,1H3,(H,21,25)	COC1=CC=C(C=C1)CNC(=O)C(C2=CC=CS2)N(C3CC3)C(=O)C4=CSN=N4	QWEAYGBNBYCHCF-UHFFFAOYSA-N				lincs	LSM-20592;	;formula	C20H20N4O3S2
chebi:61091				alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol		alpha-D-Glc-(1->3)-alpha-L-Rha-(1->3)-D-ribitol	460.42760	C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-D-ribitol	alpha-D-glucosyl-(1->3)-6-deoxy-alpha-L-rhamnosyl-(1->3)-D-ribitol	OJLMOQXJYWSDMT-RSPFPQOASA-N	InChI=1S/C17H32O14/c1-5-9(23)15(31-16-12(26)11(25)10(24)8(4-20)29-16)13(27)17(28-5)30-14(6(21)2-18)7(22)3-19/h5-27H,2-4H2,1H3/t5-,6-,7+,8+,9-,10+,11-,12+,13+,14-,15+,16+,17-/m0/s1	alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-rhamopyranosyl-(1->3)-D-ribitol	C17H32O14				pmid	19856369;	;formula	C17H32O14
chebi:86495				spirit blue(1+)		[H+].N(c1ccccc1)c1ccc(cc1)C(=C1C=CC(C=C1)=Nc1ccccc1)c1ccc(Nc2ccccc2)cc1	516.65370	InChI=1S/C37H29N3/c1-4-10-31(11-5-1)38-34-22-16-28(17-23-34)37(29-18-24-35(25-19-29)39-32-12-6-2-7-13-32)30-20-26-36(27-21-30)40-33-14-8-3-9-15-33/h1-27,38-39H/p+1	MIIMIZNJMPQNKO-UHFFFAOYSA-O	C37H30N3	spirit blue cation				formula	C37H30N3
chebi:113593				4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		RKPQTFDXIVHBLJ-XFAGBWLFSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO	InChI=1S/C28H35F3N4O6/c1-17-14-35(18(2)16-36)26(38)22-13-20(32-25(37)11-12-28(29,30)31)7-10-23(22)41-24(17)15-34(3)27(39)33-19-5-8-21(40-4)9-6-19/h5-10,13,17-18,24,36H,11-12,14-16H2,1-4H3,(H,32,37)(H,33,39)/t17-,18-,24-/m0/s1	C28H35F3N4O6	580.597				lincs	LSM-25025;	;formula	C28H35F3N4O6
chebi:89995				PC(o-22:2(13Z,16Z)/22:3(10Z,13Z,16Z))		PC(22:2n6/22:3n6)	Phosphatidylcholine(44:5)	Lecithin	O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])CCCCCCCCCCCC/C=C\\C/C=C\\CCCCC	GPCho(44:5)	Phosphatidylcholine(22:2/22:3)	C52H96NO7P	GPCho(22:2/22:3)	PC(O-44:5)	GPCho(22:2n6/22:3n6)	1-Docosadienyl-2-(10Z,13Z,16Z-docosatrienoyl)-sn-glycero-3-phosphocholine	PC ae C44:5	878.297	PC(22:2/22:3)	Phosphatidylcholine(22:2n6/22:3n6)	Phosphatidylcholine(22:2w6/22:3w6)	PC(22:2w6/22:3w6)	(2-{[(2R)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-3-[(13Z,16Z)-docosa-13,16-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	CEZAZXUWDFPTTE-FHIJIHMSSA-N	GPCho(22:2w6/22:3w6)	InChI=1S/C52H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,27,29,51H,6-13,18-19,24-26,28,30-50H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,29-27-/t51-/m1/s1	PC(44:5)		chebi:36313		hmdb	HMDB13456;	;formula	C52H96NO7P
chebi:71757				phosphatidylethanolamine 44:3 zwitterion		C49H92NO8P	854.2304	phosphatidylethanolamine(44:3)	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PE 44:3	PE(44:3)		chebi:64612		formula	C49H92NO8P
chebi:84624				(Rp)-7-deaza-cAMPS		344.28300	Nc1ncnc2n(ccc12)[C@@H]1O[C@@H]2CO[P@](S)(=O)O[C@H]2[C@H]1O	QINWOWYDYWBQQN-QOGDDWGYSA-N	InChI=1S/C11H13N4O5PS/c12-9-5-1-2-15(10(5)14-4-13-9)11-7(16)8-6(19-11)3-18-21(17,22)20-8/h1-2,4,6-8,11,16H,3H2,(H,17,22)(H2,12,13,14)/t6-,7-,8-,11-,21-/m1/s1	7-deaza-Rp-cAMPS	(Rp)-7-deazaadenosine-3',5'-cyclic monophosphorothioate	(2R,4aR,6R,7R,7aS)-6-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-7-hydroxy-2-sulfanyltetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one	C11H13N4O5PS	Rp-7-CH-cAMPS				formula	C11H13N4O5PS
chebi:111323				N-(2-hydroxy-5-methylphenyl)-2-furancarboxamide		RLKAWJIZIHNQHZ-UHFFFAOYSA-N	217.221	CC1=CC(=C(C=C1)O)NC(=O)C2=CC=CO2	C12H11NO3	InChI=1S/C12H11NO3/c1-8-4-5-10(14)9(7-8)13-12(15)11-3-2-6-16-11/h2-7,14H,1H3,(H,13,15)				lincs	LSM-22779;	;formula	C12H11NO3
chebi:28506		chebi:22639	chebi:2847		arsonoacetic acid		(carboxymethyl)arsonic acid	InChI=1S/C2H5AsO5/c4-2(5)1-3(6,7)8/h1H2,(H,4,5)(H2,6,7,8)	183.97970	Arsonoacetate	SIYRQHPXBLWQRE-UHFFFAOYSA-N	C2H5AsO5	OC(=O)C[As](O)(O)=O	arsonoacetic acid		chebi:25384		beilstein	1764356;	;kegg	C06550;	;formula	C2H5AsO5;	;um-bbd_compid	c0524;	;cas	107-38-0;	;reaxys	1764356;	;pmid	7711909
chebi:115231				N-[(5S,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		GETIABPODKAIIC-BXTJHSDWSA-N	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C	C22H33N3O5	InChI=1S/C22H33N3O5/c1-7-21(27)23-17-8-9-18-19(10-17)30-13-15(3)25(16(4)26)11-14(2)20(29-6)12-24(5)22(18)28/h8-10,14-15,20H,7,11-13H2,1-6H3,(H,23,27)/t14-,15+,20+/m0/s1	419.515		chebi:24995		lincs	LSM-26689;	;formula	C22H33N3O5
chebi:116350				5-chloro-N-[2-(2-furanyl)-2-(1-pyrrolidinyl)ethyl]-2-methoxybenzamide		C18H21ClN2O3	COC1=C(C=C(C=C1)Cl)C(=O)NCC(C2=CC=CO2)N3CCCC3	InChI=1S/C18H21ClN2O3/c1-23-16-7-6-13(19)11-14(16)18(22)20-12-15(17-5-4-10-24-17)21-8-2-3-9-21/h4-7,10-11,15H,2-3,8-9,12H2,1H3,(H,20,22)	348.825	DPOARQRNHJTCHV-UHFFFAOYSA-N				lincs	LSM-27804;	;formula	C18H21ClN2O3
chebi:107218				3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-4-methylphenyl)-2-propen-1-one		CC1=CC(=C(C=C1)C(=O)C=CC2=CC3=C(C=C2)OCCO3)O	C18H16O4	InChI=1S/C18H16O4/c1-12-2-5-14(16(20)10-12)15(19)6-3-13-4-7-17-18(11-13)22-9-8-21-17/h2-7,10-11,20H,8-9H2,1H3	296.318	MWPXDVWWQPZEOC-UHFFFAOYSA-N		chebi:23086		lincs	LSM-18572;	;formula	C18H16O4
chebi:31981				periciazine		Piperocyanomazine	2-Cyano-10-(3-(4-hydroxypiperidino)propyl)phenothiazine	10-[3-(4-hydroxypiperidin-1-yl)propyl]-10H-phenothiazine-2-carbonitrile	periciazine	2-Cyano-10-(3-(4-hydroxy-1-piperidyl)propyl)phenothiazine	Propericiazine	periciazinum	OC1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C#N)CC1	InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2	Cyano-3 ((hydroxy-4 piperidyl-1)-3 propyl)-10 phenothiazine	10-(3-(4-Hydroxypiperidino)propyl)phenothiazine-2-carbonitrile	C21H23N3OS	LUALIOATIOESLM-UHFFFAOYSA-N	365.49294	periciazina		chebi:18379		wikipedia	Periciazine;	;beilstein	576739;	;lincs	LSM-24971;	;kegg	D01485;	;hmdb	HMDB15546;	;formula	C21H23N3OS;	;patent	FR1212031;	;cas	2622-26-6;	;drugbank	DB01608;	;pmid	9591093	16454538	5981335	8562516	17606915	27062	10441864;	;reaxys	576739
chebi:96003				N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide		ZLBUSWVWPMDVDO-RVKKMQEKSA-N	InChI=1S/C20H29N3O6S/c1-14-11-23(15(2)13-24)20(25)17-9-16(7-6-8-28-4)10-21-19(17)29-18(14)12-22(3)30(5,26)27/h9-10,14-15,18,24H,8,11-13H2,1-5H3/t14-,15+,18-/m1/s1	439.528	C20H29N3O6S	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO		chebi:35618		lincs	LSM-7382;	;formula	C20H29N3O6S
chebi:62288				N-acetylneuraminamide		C11H20N2O8	5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonamide	308.28510	[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(N)=O)[C@H](O)[C@H](O)CO	PKSULYZGXFBQIQ-LUWBGTNYSA-N	InChI=1S/C11H20N2O8/c1-4(15)13-7-5(16)2-11(20,10(12)19)21-9(7)8(18)6(17)3-14/h5-9,14,16-18,20H,2-3H2,1H3,(H2,12,19)(H,13,15)/t5-,6+,7+,8+,9+,11?/m0/s1		chebi:29347		pmid	18487279;	;formula	C11H20N2O8
chebi:91782				LSM-1675		C28H19N3O2	UIMQHKKHXDXZLM-UHFFFAOYSA-N	C1=CC=C(C=C1)C2C3=C(C=CC4=CC=CC=C43)OC5=NC=NC(=C25)NC(=O)C6=CC=CC=C6	429.470	InChI=1S/C28H19N3O2/c32-27(20-12-5-2-6-13-20)31-26-25-23(19-10-3-1-4-11-19)24-21-14-8-7-9-18(21)15-16-22(24)33-28(25)30-17-29-26/h1-17,23H,(H,29,30,31,32)				lincs	LSM-1675;	;formula	C28H19N3O2
chebi:27853		chebi:4522	chebi:23708		diethyl (2S,3R)-2-methyl-3-hydroxysuccinate		204.221	Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate	InChI=1S/C9H16O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7,10H,4-5H2,1-3H3/t6-,7+/m0/s1	diethyl (2S,3R)-2-methyl-3-hydroxysuccinate	CCOC(=O)[C@@H](C)[C@@H](O)C(=O)OCC	UNVUFOXAXGOVFT-NKWVEPMBSA-N	C9H16O5		chebi:23711		kegg	C04587;	;formula	C9H16O5
chebi:74430				N-decanoylglycine		Acylglycine c:10	C12H23NO3	WRRYZYASRAUROW-UHFFFAOYSA-N	N-decanoylglycine	caprylglycine	229.31590	CCCCCCCCCC(=O)NCC(O)=O	InChI=1S/C12H23NO3/c1-2-3-4-5-6-7-8-9-11(14)13-10-12(15)16/h2-10H2,1H3,(H,13,14)(H,15,16)		chebi:29348	chebi:16180		hmdb	HMDB13267;	;pmid	6892795	6158623	2223808	7145508;	;formula	C12H23NO3;	;reaxys	1872050
chebi:130556				3-cyclohexyl-1-[[(2S,3S)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C25H40N4O4	InChI=1S/C25H40N4O4/c1-17-14-29(18(2)16-30)24(31)21-13-20(27(3)4)11-12-22(21)33-23(17)15-28(5)25(32)26-19-9-7-6-8-10-19/h11-13,17-19,23,30H,6-10,14-16H2,1-5H3,(H,26,32)/t17-,18+,23+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	AMJJCKBOWHOXQT-YZZKKUAISA-N	460.610		chebi:23665		lincs	LSM-42105;	;formula	C25H40N4O4
chebi:77625				alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp		N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl-(1->3)-[beta-D-glucosyl-(1->4)]-L-glycero-alpha-D-manno-heptose	SBUGIUSBEKOXHJ-GYZSYHJNSA-N	C28H49NO23	InChI=1S/C28H49NO23/c1-6(34)29-11-14(39)12(37)9(4-32)46-26(11)51-23-17(42)16(41)20(7(35)2-30)49-28(23)50-22-19(44)25(45)48-21(8(36)3-31)24(22)52-27-18(43)15(40)13(38)10(5-33)47-27/h7-28,30-33,35-45H,2-5H2,1H3,(H,29,34)/t7-,8-,9+,10+,11+,12+,13+,14+,15-,16-,17-,18+,19-,20+,21+,22+,23-,24+,25-,26+,27-,28+/m0/s1	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranose	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO	alpha-D-GlcNAc-(1->2)-L-alpha-D-Hep-(1->3)-[beta-D-Glc-(1->4)]-L-alpha-D-Hep	767.68160	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranose				pmid	14688137;	;formula	C28H49NO23
chebi:117625				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		605.788	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	C31H47N3O7S	InChI=1S/C31H47N3O7S/c1-22-18-34(23(2)21-35)31(36)28-17-26(32-42(6,37)38)12-15-29(28)41-24(3)9-7-8-16-40-30(22)20-33(4)19-25-10-13-27(39-5)14-11-25/h10-15,17,22-24,30,32,35H,7-9,16,18-21H2,1-6H3/t22-,23+,24-,30-/m1/s1	XIVCQDXGZVVHDO-UTSVKBTJSA-N		chebi:24995		lincs	LSM-29074;	;formula	C31H47N3O7S
chebi:121139				4-[(4-oxo-3-phenyl-2-phenylimino-5-thiazolidinylidene)methyl]benzoic acid		SAKYBTFUWBZKRG-UHFFFAOYSA-N	C1=CC=C(C=C1)N=C2N(C(=O)C(=CC3=CC=C(C=C3)C(=O)O)S2)C4=CC=CC=C4	InChI=1S/C23H16N2O3S/c26-21-20(15-16-11-13-17(14-12-16)22(27)28)29-23(24-18-7-3-1-4-8-18)25(21)19-9-5-2-6-10-19/h1-15H,(H,27,28)	400.452	C23H16N2O3S		chebi:22723		lincs	LSM-32582;	;formula	C23H16N2O3S
chebi:180847				(S)-nomifensine		C16H18N2	InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m0/s1	(S)-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine	(-)-Nomifensine	XXPANQJNYNUNES-AWEZNQCLSA-N	(S)-1,2,3,4-tetrahydro-2-methyl-4-phenyl-8-isoquinolinamine	238.32750	(4S)-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine	(-)-Nomiphensine	CN1C[C@@H](c2ccccc2)c2cccc(N)c2C1	nomifensine (S)		chebi:116225		beilstein	3593188;	;cas	89664-18-6;	;reaxys	3593188;	;formula	C16H18N2;	;pmid	1502708
chebi:115862				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		487.633	CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@H]1C)C)OC)C	C27H41N3O5	RENBNVSQSOQEFF-KHCICDEESA-N	InChI=1S/C27H41N3O5/c1-6-25(31)30-15-18(2)24(34-5)16-29(4)27(33)22-13-12-21(14-23(22)35-17-19(30)3)28-26(32)20-10-8-7-9-11-20/h12-14,18-20,24H,6-11,15-17H2,1-5H3,(H,28,32)/t18-,19-,24-/m1/s1		chebi:24995		lincs	LSM-27319;	;formula	C27H41N3O5
chebi:66149				koshikamide A2		CC[C@@H](C)[C@H](N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)COC)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O	C72H112N16O16	N-(methoxyacetyl)-D-phenylalanyl-N-methyl-L-valyl-N(2)-methyl-L-asparaginyl-N-methyl-L-alloisoleucyl-N-methyl-L-valyl-N-methyl-L-leucyl-L-asparaginyl-D-phenylalanyl-L-prolyl-L-prolyl-L-arginine	PVNHQFDEZUKBIC-WTXRDLOOSA-N	InChI=1S/C72H112N16O16/c1-15-44(8)60(86(13)66(97)54(39-56(74)90)83(10)69(100)58(42(4)5)84(11)64(95)49(78-57(91)40-104-14)36-45-25-18-16-19-26-45)70(101)85(12)59(43(6)7)68(99)82(9)53(35-41(2)3)63(94)80-48(38-55(73)89)61(92)81-50(37-46-27-20-17-21-28-46)65(96)88-34-24-31-52(88)67(98)87-33-23-30-51(87)62(93)79-47(71(102)103)29-22-32-77-72(75)76/h16-21,25-28,41-44,47-54,58-60H,15,22-24,29-40H2,1-14H3,(H2,73,89)(H2,74,90)(H,78,91)(H,79,93)(H,80,94)(H,81,92)(H,102,103)(H4,75,76,77)/t44-,47+,48+,49-,50-,51+,52+,53+,54+,58+,59+,60+/m1/s1	1457.75730		chebi:15841		pmid	16041137;	;formula	C72H112N16O16;	;reaxys	11016649
chebi:91401				N-(2,6-difluorophenyl)-5-[3-[2-[5-ethyl-2-methoxy-4-[4-(4-methylsulfonyl-1-piperazinyl)-1-piperidinyl]anilino]-4-pyrimidinyl]-2-imidazo[1,2-a]pyridinyl]-2-methoxybenzamide		C44H47F2N9O5S	851.966	CCC1=CC(=C(C=C1N2CCC(CC2)N3CCN(CC3)S(=O)(=O)C)OC)NC4=NC=CC(=N4)C5=C(N=C6N5C=CC=C6)C7=CC(=C(C=C7)OC)C(=O)NC8=C(C=CC=C8F)F	MOSKATHMXWSZTQ-UHFFFAOYSA-N	InChI=1S/C44H47F2N9O5S/c1-5-28-26-35(38(60-3)27-36(28)53-19-15-30(16-20-53)52-21-23-54(24-22-52)61(4,57)58)49-44-47-17-14-34(48-44)42-40(50-39-11-6-7-18-55(39)42)29-12-13-37(59-2)31(25-29)43(56)51-41-32(45)9-8-10-33(41)46/h6-14,17-18,25-27,30H,5,15-16,19-24H2,1-4H3,(H,51,56)(H,47,48,49)		chebi:22702		lincs	LSM-1134;	;formula	C44H47F2N9O5S
chebi:73143				(S)-4-hydroxy-2-oxopentanoate		(S)-4-hydroxy-2-oxopentanoate	131.10670	HFKQINMYQUXOCH-VKHMYHEASA-M	InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/p-1/t3-/m0/s1	(4S)-4-hydroxy-2-oxopentanoate	C5H7O4	C[C@H](O)CC(=O)C([O-])=O	(4S)-4-hydroxy-2-ketopentanoate		chebi:58222		pmid	22081904;	;formula	C5H7O4;	;reaxys	7126532
chebi:74111				2-(difluoromethyl)lysine		2-(difluoromethyl)lysine	C7H14F2N2O2	DL-alpha-difluoromethyllysine	WNICGTIQUHHISW-UHFFFAOYSA-N	DFML	NCCCCC(N)(C(F)F)C(O)=O	InChI=1S/C7H14F2N2O2/c8-5(9)7(11,6(12)13)3-1-2-4-10/h5H,1-4,10-11H2,(H,12,13)	196.19510		chebi:24068		reaxys	2253870;	;formula	C7H14F2N2O2
chebi:122789				N-[(4S,7S,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C26H39N3O5/c1-6-7-24(30)27-20-10-11-22-21(13-20)26(32)28(4)15-23(33-5)17(2)14-29(18(3)16-34-22)25(31)12-19-8-9-19/h10-11,13,17-19,23H,6-9,12,14-16H2,1-5H3,(H,27,30)/t17-,18-,23+/m0/s1	C26H39N3O5	MQBPYFVBIBWVKN-IUKKYPGJSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C	473.606		chebi:24995		lincs	LSM-34232;	;formula	C26H39N3O5
chebi:52472				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc		N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine	674.60300	C25H42N2O19	InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-16(36)11(5-29)43-23(18(21)38)44-19-12(6-30)42-22(39)14(17(19)37)27-8(2)32/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22?,23-,25-/m0/s1	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	GVXWGQLSDZJHFY-DIZWBPKDSA-N	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-D-GlcNAc	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose				beilstein	4899421;	;kegg	G00253;	;formula	C25H42N2O19
chebi:16470		chebi:24342	chebi:14332	chebi:5444		glyceollin		C20H18O5	338.35392	(-)-Glyceollin I	YIFYYPKWOQSCRI-AZUAARDMSA-N	[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1c3C=CC(C)(C)Oc3ccc21	Glyceollin	(6aS,11aS)-2,2-dimethyl-2H,6H-[1]benzofuro[3,2-c]pyrano[2,3-h]chromene-6a,9(11aH)-diol	InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1				cas	66241-09-6	57103-57-8;	;kegg	C01701	C15601;	;knapsack	C00002530;	;formula	C20H18O5
chebi:68390				(22E)-19,24-dinorcholesta-1,3,5(10),22-tetraen-3-ol		C25H36O	(17beta)-17-[(2R,3E)-5-methylhex-3-en-2-yl]estra-1,3,5(10)-trien-3-ol	352.55270	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCc4cc(O)ccc4[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\C(C)C	YEJNIBFGDXBKPG-SNEYCHJSSA-N	InChI=1S/C25H36O/c1-16(2)5-6-17(3)23-11-12-24-22-9-7-18-15-19(26)8-10-20(18)21(22)13-14-25(23,24)4/h5-6,8,10,15-17,21-24,26H,7,9,11-14H2,1-4H3/b6-5+/t17-,21-,22-,23-,24+,25-/m1/s1				reaxys	21306703;	;formula	C25H36O;	;pmid	21192715
chebi:133064				tauro-beta-muricholate		N-(3alpha,6beta,7beta-trihydroxy-5beta-cholan-24-oyl)-taurinate	InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/p-1/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1	2-[(3alpha,6beta,7beta-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethane-1-sulfonate	tauro-beta-muricholate	2-{[(3alpha,5beta,6beta,7beta)-3,6,7-trihydroxy-24-oxocholan-24-yl]amino}ethane-1-sulfonate	C26H44NO7S	XSOLDPYUICCHJX-UZUDEGBHSA-M	beta-tauromuricholate	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H]([C@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@@]4([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])C)[H])C	514.697		chebi:33554		pmid	23395169	6825837;	;formula	C26H44NO7S;	;metacyc	CPD-18800
chebi:106589				1-(4-chlorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C	474.981	C24H31ClN4O4	XXTDQFHOFKGJNQ-PONJGIIJSA-N	InChI=1S/C24H31ClN4O4/c1-15-12-26-16(2)14-33-21-10-9-19(11-20(21)23(30)29(3)13-22(15)32-4)28-24(31)27-18-7-5-17(25)6-8-18/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16-,22+/m0/s1		chebi:24995		lincs	LSM-17947;	;formula	C24H31ClN4O4
chebi:31783				lornoxicam		Ro 13-9297	6-chloro-4-hydroxy-2-methyl-N-(pyridin-2-yl)-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide	371.81900	lornoxicamum	CCRIS 8589	CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O	Chlortenoxicam	lornoxicam	C13H10ClN3O4S2	WLHQHAUOOXYABV-UHFFFAOYSA-N	InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)		chebi:29347		wikipedia	Lornoxicam;	;beilstein	1039965;	;kegg	D01866;	;formula	C13H10ClN3O4S2;	;patent	US2008014272;	;cas	70374-39-9;	;drugbank	DB06725;	;pmid	23656309	23657985	23428763	23818079	22545424	23931243	23273940	22306394	23781487	22459464	21968509	23829186	21789617	23385560	24029201	22502750	23884669	22584689	23556534	23713572	23827761	23411533	23215687	23567043;	;reaxys	1039965
chebi:131391				trimagnesium dicitrate		trimagnesium citrate	Magnesium citrate	InChI=1S/2C6H8O7.3Mg/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6	PLSARIKBYIPYPF-UHFFFAOYSA-H	[Mg+2].[Mg+2].[Mg+2].C(=O)([O-])C(CC(=O)[O-])(CC(=O)[O-])O.C(=O)([O-])C(CC(=O)[O-])(CC(=O)[O-])O	C12H10Mg3O14	451.115	magnesium dicitrate	magnesium 2-hydroxypropane-1,2,3-tricarboxylate (3/2)				wikipedia	Magnesium_citrate_(3:2);	;cas	3344-18-1;	;reaxys	6674777;	;formula	C12H10Mg3O14
chebi:85517				acarbose 7(IV)-phosphate		C25H44NO21P	4,6-dideoxy-4-({(1S,4R,5S,6S)-4,5,6-trihydroxy-3-[(phosphonooxy)methyl]cyclohex-2-en-1-yl}amino)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucopyranose	C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O	VXXDSQWLTKKGLO-UGEKTDRHSA-N	InChI=1S/C25H44NO21P/c1-6-11(26-8-2-7(5-42-48(39,40)41)12(29)15(32)13(8)30)14(31)19(36)24(43-6)46-22-10(4-28)45-25(20(37)17(22)34)47-21-9(3-27)44-23(38)18(35)16(21)33/h2,6,8-38H,3-5H2,1H3,(H2,39,40,41)/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1	725.58470				metacyc	CPD-17529;	;formula	C25H44NO21P
chebi:31343				Calcium linoleate		Calcium linoleate	2C18H31O2.Ca	Calcium 1-oxidooctadeca-9,12-dien-1-one				cas	19704-83-7;	;kegg	D01928;	;formula	2C18H31O2.Ca
chebi:22099				UDP-D-galactosamine		InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9+,10-,11-,12-,13-,14?/m1/s1	Uridine diphosphate galactosamine	Uridine 5'-diphosphogalactosamine	C15H25N3O16P2	565.31714	N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	CYKLRRKFBPBYEI-KIARSPAKSA-N	uridine 5'-[3-(2-amino-2-deoxy-D-galactopyranosyl) dihydrogen diphosphate]	Uridine 5'-(trihydrogen diphosphate), P'-(2-amino-2-deoxy-alpha-D-galactopyranosyl) ester	Udp galactosamine		chebi:16846		cas	17479-06-0;	;formula	C15H25N3O16P2
chebi:36636				1H-benzimidazole-2-carbaldehyde		DQOSJWYZDQIMGM-UHFFFAOYSA-N	[H]C(=O)c1nc2ccccc2[nH]1	1H-benzimidazole-2-carboxaldehyde	1H-benzimidazole-2-carbaldehyde	146.14612	InChI=1S/C8H6N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10)	C8H6N2O		chebi:38400		cas	3314-30-5;	;beilstein	118915;	;formula	C8H6N2O
chebi:66256				Topostatin		InChI=1S/C36H60N4O10S/c1-8-9-10-11-12-13-23(2)14-15-24(3)16-18-30(41)25(4)17-19-31-26(5)21-38-28(7)35(44)39-22-27(6)34(43)40-29(36(45)49-31)20-32(33(37)42)50-51(46,47)48/h15-16,18,23,25-27,29,31-32,38H,7-14,17,19-22H2,1-6H3,(H2,37,42)(H,39,44)(H,40,43)(H,46,47,48)/b18-16+,24-15+/t23?,25?,26?,27?,29-,31?,32?/m0/s1	WIQUYXCFQUOZPY-XHQYRCKTSA-N	740.94700	C36H60N4O10S	CCCCCCCC(C)C\\C=C(C)\\C=C\\C(=O)C(C)CCC1OC(=O)[C@H](CC(OS(O)(=O)=O)C(N)=O)NC(=O)C(C)CNC(=O)C(=C)NCC1C		chebi:24995		pmid	9918391;	;formula	C36H60N4O10S
chebi:2512				agathisflavone		5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-(6,8'-bi-4H-1-benzopyran)-4,4'-dione	C30H18O10	538.45792	Oc1ccc(cc1)-c1cc(=O)c2c(O)c(c(O)cc2o1)-c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1	BACLASYRJRZXMY-UHFFFAOYSA-N	Agathisflavone	6,8''-Biapigenin	5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-6,8'-bichromene-4,4'-dione	InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-12,31-34,37-38H				beilstein	1415839;	;kegg	C10017;	;formula	C30H18O10;	;cas	28441-98-7;	;patent	US2002068757	WO9700679;	;reaxys	1415839;	;knapsack	C00001014;	;pmid	1484886	21281018	21106357	21594945
chebi:18255		chebi:7490	chebi:14969		nebularine		N-D-Ribosylpurine	InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1	Purine riboside	MRWXACSTFXYYMV-FDDDBJFASA-N	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2cncnc12	Purine nucleoside	Nebularine	252.22670	C10H12N4O4	N-D-ribosylpurine	9-(beta-D-ribofuranosyl)-9H-purine		chebi:26399		pdbechem	PUR;	;kegg	C15586	C01736;	;hmdb	HMDB29956;	;formula	C10H12N4O4;	;cas	9030-21-1	550-33-4;	;drugbank	DB04440;	;pmid	13117878	9247623;	;knapsack	C00018685;	;reaxys	91539
chebi:18350		chebi:18848	chebi:471	chebi:14478		isoquinolin-1(2H)-one		O=c1[nH]ccc2ccccc12	Isoquinolin-1(2H)-one	1(2H)-isoquinolinone	1(2H)-Isoquinolinone	isoquinolin-1(2H)-one	145.15802	InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)	VDBNYAPERZTOOF-UHFFFAOYSA-N	C9H7NO				cas	491-30-5;	;kegg	C06324;	;formula	C9H7NO
chebi:88229				alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(3-)		LEZNRPFLOGYEIO-QSEDPUOVSA-K	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-(octadecanoyl)sphingosine(3-)	(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	2126.312	O(C[C@@H]([C@H](O)/C=C/CCCCCCCCCCCCC)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]1O[C@@H]([C@@H](O[C@H]2[C@@H]([C@@H](O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(=O)C)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)CO)O)[H])C([O-])=O)[C@H]([C@H](O2)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@H]6O[C@@H]([C@@H]([C@@H]([C@H]6O)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)CO)NC(C)=O)O)[C@@H]([C@H]1O)O)CO	InChI=1S/C95H165N5O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(118)100-52(53(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)47-134-87-75(125)74(124)78(62(45-106)137-87)139-89-77(127)85(147-95(92(132)133)39-56(115)67(98-50(5)110)83(145-95)73(123)61(44-105)142-93(90(128)129)37-54(113)65(96-48(3)108)81(143-93)69(119)57(116)40-101)79(63(46-107)138-89)140-86-68(99-51(6)111)80(71(121)59(42-103)135-86)141-88-76(126)84(72(122)60(43-104)136-88)146-94(91(130)131)38-55(114)66(97-49(4)109)82(144-94)70(120)58(117)41-102/h33,35,52-63,65-89,101-107,112-117,119-127H,7-32,34,36-47H2,1-6H3,(H,96,108)(H,97,109)(H,98,110)(H,99,111)(H,100,118)(H,128,129)(H,130,131)(H,132,133)/p-3/b35-33+/t52-,53+,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69+,70+,71-,72-,73+,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84-,85+,86-,87+,88-,89-,93+,94-,95-/m0/s1	C95H162N5O47	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-(octadecanoyl)-sphing-4-enine	GT1b(d18:1/C18:0)(3-)		chebi:79346	chebi:78452		pmid	12530538;	;formula	C95H162N5O47
chebi:9182				Sodium thiosalicylate		2-Mercapto-benzoic acid, monosodium salt	Sodium thiosalicylate	[Na+].[O-]C(=O)c1ccccc1S	InChI=1S/C7H6O2S.Na/c8-7(9)5-3-1-2-4-6(5)10;/h1-4,10H,(H,8,9);/q;+1/p-1	HBAIZOJDXAXWHS-UHFFFAOYSA-M	176.170	C7H5O2S.Na				cas	134-23-6;	;kegg	D00971	C08171;	;formula	C7H5O2S.Na
chebi:82904				2-aminophenylglyoxylate		o-aminophenylglyoxylate	C8H6NO3	InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)/p-1	MQMWPBBDMIYYMI-UHFFFAOYSA-M	alpha-aminophenylglyoxylate	164.13870	Nc1ccccc1C(=O)C([O-])=O	isatinate	(2-aminophenyl)(oxo)acetate		chebi:35179		metacyc	ALPHA-AMINOPHENYL-GLYOXYLATE;	;pmid	24917679;	;formula	C8H6NO3;	;reaxys	3608540
chebi:103135				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C25H36N4O5S/c1-6-35(31,32)27-20-10-11-23-22(13-20)25(30)28(4)16-24(33-5)18(2)14-29(19(3)17-34-23)15-21-9-7-8-12-26-21/h7-13,18-19,24,27H,6,14-17H2,1-5H3/t18-,19-,24-/m1/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C	C25H36N4O5S	504.644	NFKQXDUJHPCZLU-KHCICDEESA-N		chebi:24995		lincs	LSM-14480;	;formula	C25H36N4O5S
chebi:101870				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(1-oxo-2-pyridin-4-ylethyl)amino]ethyl]-3-oxanyl]cyclobutanecarboxamide		InChI=1S/C20H29N3O4/c24-13-18-17(23-20(26)15-2-1-3-15)5-4-16(27-18)8-11-22-19(25)12-14-6-9-21-10-7-14/h6-7,9-10,15-18,24H,1-5,8,11-13H2,(H,22,25)(H,23,26)/t16-,17+,18+/m0/s1	375.463	C20H29N3O4	C1CC(C1)C(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)CC3=CC=NC=C3	CZXCLXHYAUMTPI-RCCFBDPRSA-N				lincs	LSM-13231;	;formula	C20H29N3O4
chebi:24813				3-(indol-3-yl)lactic acid		2-hydroxy-3-(1H-indol-3-yl)propanoic acid	InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)	indole-3-lactic acid	XGILAAMKEQUXLS-UHFFFAOYSA-N	205.20998	C11H11NO3	alpha-Hydroxy-1H-indole-3-propanoic acid	OC(Cc1c[nH]c2ccccc12)C(O)=O	3-(Indol-3-yl)lactic acid		chebi:35868	chebi:24810		beilstein	86202;	;kegg	C02043;	;hmdb	HMDB00671;	;formula	C11H11NO3;	;cas	1821-52-9;	;reaxys	86202;	;metacyc	INDOLE_LACTATE;	;pmid	2361979	533277	20540569	16347781	22372405	23924721	21749142	23111785
chebi:124840				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		584.630	InChI=1S/C31H35F3N4O4/c1-20-16-38(21(2)19-39)29(40)15-24-14-26(36-30(41)23-10-12-35-13-11-23)8-9-27(24)42-28(20)18-37(3)17-22-4-6-25(7-5-22)31(32,33)34/h4-14,20-21,28,39H,15-19H2,1-3H3,(H,36,41)/t20-,21-,28+/m1/s1	C31H35F3N4O4	SZBXQOJNNBGCEE-CJYOKPGZSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO				lincs	LSM-36282;	;formula	C31H35F3N4O4
chebi:105446				1-cyclohexyl-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea		322.467	WQIFQWLLUTYTOX-UHFFFAOYSA-N	CC(C1=CC(=C(C=C1)OC)OC)NC(=S)NC2CCCCC2	InChI=1S/C17H26N2O2S/c1-12(13-9-10-15(20-2)16(11-13)21-3)18-17(22)19-14-7-5-4-6-8-14/h9-12,14H,4-8H2,1-3H3,(H2,18,19,22)	C17H26N2O2S		chebi:51681		lincs	LSM-16809;	;formula	C17H26N2O2S
chebi:130124				1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		714.816	InChI=1S/C38H49F3N4O6/c1-25-21-45(26(2)24-46)36(47)33-20-31(43-37(48)42-30-13-11-29(12-14-30)38(39,40)41)15-18-34(33)51-27(3)8-6-7-19-50-35(25)23-44(4)22-28-9-16-32(49-5)17-10-28/h9-18,20,25-27,35,46H,6-8,19,21-24H2,1-5H3,(H2,42,43,48)/t25-,26-,27+,35+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	XGMQKVJTWVADHD-JALBGMRZSA-N	C38H49F3N4O6		chebi:24995		lincs	LSM-41674;	;formula	C38H49F3N4O6
chebi:48652				1,3-thiazolemonocarboxylic acid		1,3-thiazolemonocarboxylic acids		chebi:25384		formula	
chebi:70127				Stemofuran M		InChI=1S/C17H16O5/c1-9-12(4-10(20-2)5-14(9)18)17-8-13-15(19)6-11(21-3)7-16(13)22-17/h4-8,18-19H,1-3H3	2-(3-hydroxy-5-methoxy-2-methylphenyl)-6-methoxy-1-benzofuran-4-ol	SVJMXXOFWBJHRJ-UHFFFAOYSA-N	C17H16O5	300.30590	COc1cc(O)c(C)c(c1)-c1cc2c(O)cc(OC)cc2o1				pmid	21126060;	;formula	C17H16O5
chebi:76115				(2R,3R)-cis-fertaric acid		cis-fertaric acid	326.25560	XIWXUSFCUBAMFH-USKJLILSSA-N	InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21)/b5-3-/t11-,12-/m1/s1	(2R,3R)-2-hydroxy-3-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid	C14H14O9	COc1cc(\\C=C/C(=O)O[C@H]([C@@H](O)C(O)=O)C(O)=O)ccc1O		chebi:91032		reaxys	22563904;	;formula	C14H14O9
chebi:130603				(6S,7S,8S)-N-(2-fluorophenyl)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		JQIVWCFXIXDPKG-XPNTWCBSSA-N	437.464	COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4F	C24H24FN3O4	InChI=1S/C24H24FN3O4/c1-32-12-4-5-16-8-10-17(11-9-16)23-20-13-27(14-22(30)28(20)21(23)15-29)24(31)26-19-7-3-2-6-18(19)25/h2-3,6-11,20-21,23,29H,12-15H2,1H3,(H,26,31)/t20-,21-,23+/m1/s1				lincs	LSM-42152;	;formula	C24H24FN3O4
chebi:52611				N'-(2-hydroxybenzoyl)-2,6-dimethoxybenzohydrazide		InChI=1S/C16H16N2O5/c1-22-12-8-5-9-13(23-2)14(12)16(21)18-17-15(20)10-6-3-4-7-11(10)19/h3-9,19H,1-2H3,(H,17,20)(H,18,21)	2,6-dimethoxybenzoylsalicylhydrazidate	316.30860	2,6-dimethoxybenzoylsalicylhydrazide	N'-(2-hydroxybenzoyl)-2,6-dimethoxybenzohydrazide	COc1cccc(OC)c1C(=O)NNC(=O)c1ccccc1O	C16H16N2O5	2,6-dimethoxybenzoylsalicylhydrazine	NHBHUPPOSSJZSN-UHFFFAOYSA-N		chebi:35363		gmelin	2703116;	;formula	C16H16N2O5
chebi:100167				(2S,3S,3aR,9bR)-7-(1-cyclopentenyl)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-N-(2-pyridin-4-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CS(=O)(=O)N1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CCCC4)[C@@H]([C@H]1C(=O)NCCC5=CC=NC=C5)CO	498.597	InChI=1S/C25H30N4O5S/c1-35(33,34)29-22-19(14-28-21(22)7-6-18(25(28)32)17-4-2-3-5-17)20(15-30)23(29)24(31)27-13-10-16-8-11-26-12-9-16/h4,6-9,11-12,19-20,22-23,30H,2-3,5,10,13-15H2,1H3,(H,27,31)/t19-,20-,22+,23-/m0/s1	C25H30N4O5S	BCVWPOWNMNUOMW-RLBLXZPPSA-N		chebi:22475		lincs	LSM-11544;	;formula	C25H30N4O5S
chebi:130274				1-[(3S,9S,10S)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		734.828	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4	ZUCJYVPDHBVELS-DXCNDIKUSA-N	InChI=1S/C36H45F3N4O7S/c1-24-21-43(25(2)23-44)34(45)31-20-29(41-35(46)40-28-15-13-27(14-16-28)36(37,38)39)17-18-32(31)50-26(3)10-8-9-19-49-33(24)22-42(4)51(47,48)30-11-6-5-7-12-30/h5-7,11-18,20,24-26,33,44H,8-10,19,21-23H2,1-4H3,(H2,40,41,46)/t24-,25-,26-,33+/m0/s1	C36H45F3N4O7S		chebi:24995		lincs	LSM-41823;	;formula	C36H45F3N4O7S
chebi:98925				N-[2-[(2R,5R,6R)-5-[[(3,4-dichloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-fluorobenzamide		C22H24Cl2FN3O4	ONEMPWMAPHHZJV-AHRSYUTCSA-N	InChI=1S/C22H24Cl2FN3O4/c23-17-7-5-15(11-18(17)24)27-22(31)28-19-8-6-16(32-20(19)12-29)9-10-26-21(30)13-1-3-14(25)4-2-13/h1-5,7,11,16,19-20,29H,6,8-10,12H2,(H,26,30)(H2,27,28,31)/t16-,19-,20+/m1/s1	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)C2=CC=C(C=C2)F)CO)NC(=O)NC3=CC(=C(C=C3)Cl)Cl	484.349				lincs	LSM-10304;	;formula	C22H24Cl2FN3O4
chebi:132473				13-hydroxytetradecanoic acid		InChI=1S/C14H28O3/c1-13(15)11-9-7-5-3-2-4-6-8-10-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)	13-hydroxymyristic acid	C(CCCCCCC(C)O)CCCCC(O)=O	13-hydroxytetradecanoic acid	KNFJWKJXKURGQU-UHFFFAOYSA-N	244.371	C14H28O3		chebi:15904	chebi:78954		pmid	10553002	4990768;	;formula	C14H28O3;	;reaxys	2440970
chebi:67379				trans-methylferulate		InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+	AUJXJFHANFIVKH-GQCTYLIASA-N	methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate	3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid methyl ester	COC(=O)\\C=C\\c1ccc(O)c(OC)c1	Methyl ferulate	208.21060	C11H12O4	4-hydroxy-3-methoxy-cinnamic acid methyl ester		chebi:25235	chebi:36087	chebi:25248		cas	2309-07-1;	;reaxys	2731141;	;formula	C11H12O4;	;pmid	21542597
chebi:15843		chebi:40501	chebi:2799	chebi:22608		arachidonic acid		all-cis-5,8,11,14-eicosatetraenoic acid	Arachidonate	ARA	304.46690	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O	InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-	Arachidonic acid	(5Z,8Z,11Z,14Z)-Icosatetraenoic acid	cis-Delta(5,8,11,14)-eicosatetraenoic acid	YZXBAPSDXZZRGB-DOFZRALJSA-N	ARACHIDONIC ACID	Arachidonsaeure	C20H32O2	AA	(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoic acid	cis-5,8,11,14-Eicosatetraenoic acid	(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid		chebi:15904	chebi:36306	chebi:36009		wikipedia	Arachidonic_acid;	;pdbechem	ACD;	;kegg	C00219;	;formula	C20H32O2;	;lipid_maps_instance	LMFA01030001;	;cas	506-32-1;	;metacyc	ARACHIDONIC_ACID;	;knapsack	C00000388;	;pmid	2820055	15129302	18973997	18931599;	;beilstein	1913991;	;hmdb	HMDB01043;	;gmelin	58972;	;drugbank	DB04557;	;reaxys	1913991
chebi:113888				(2S)-2-[(4R,5R)-8-(2-methoxyphenyl)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	XVNXZMOLFFKQAU-BUEREQSYSA-N	532.694	InChI=1S/C28H40N2O6S/c1-20-16-30(21(2)19-31)37(32,33)28-10-9-23(24-7-5-6-8-25(24)34-4)15-26(28)36-27(20)18-29(3)17-22-11-13-35-14-12-22/h5-10,15,20-22,27,31H,11-14,16-19H2,1-4H3/t20-,21+,27+/m1/s1	C28H40N2O6S		chebi:51683		lincs	LSM-25320;	;formula	C28H40N2O6S
chebi:117542				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		441.478	C23H27N3O6	InChI=1S/C23H27N3O6/c1-30-13-22(29)26-14-5-6-19-17(8-14)18-9-16(31-20(12-27)23(18)32-19)10-21(28)25-11-15-4-2-3-7-24-15/h2-8,16,18,20,23,27H,9-13H2,1H3,(H,25,28)(H,26,29)/t16-,18+,20-,23-/m1/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=N4	CLWRRFDHWRUPJJ-RWSUSOHTSA-N				lincs	LSM-28991;	;formula	C23H27N3O6
chebi:76478				dibutyrin		O(CC(COC(=O)CCC)O*)*	232.274	C11H20O5	dibutanoylglycerol		chebi:50477	chebi:30879	chebi:18035		formula	C11H20O5
chebi:110579				1-(4-fluorophenyl)-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		NUZAMTOBMKNCBP-WJONJSRFSA-N	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C	C24H31FN4O4	458.527	InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-10-9-19(11-20(21)23(30)29(3)13-22(15)32-4)28-24(31)27-18-7-5-17(25)6-8-18/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22+/m0/s1		chebi:24995		lincs	LSM-22024;	;formula	C24H31FN4O4
chebi:51149				xanthones				chebi:3992		formula	
chebi:108247				3-(1,3-dimethyl-4-pyrazolyl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione		301.368	GFKNQTAYZDYWHT-UHFFFAOYSA-N	C14H15N5OS	CC1=NN(C=C1C2=NNC(=S)N2C3=CC=CC=C3OC)C	InChI=1S/C14H15N5OS/c1-9-10(8-18(2)17-9)13-15-16-14(21)19(13)11-6-4-5-7-12(11)20-3/h4-8H,1-3H3,(H,16,21)				lincs	LSM-19624;	;formula	C14H15N5OS
chebi:83190				glycerophosphoinositol bisphosphate				chebi:35771		formula	
chebi:34656				cumene		Isopropylbenzene	(1-Methylethyl)benzene	CC(C)c1ccccc1	C9H12	InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3	RWGFKTVRMDUZSP-UHFFFAOYSA-N	(propan-2-yl)benzene	2-Phenylpropane	Cumene	120.19158				wikipedia	Cumene;	;cas	98-82-8;	;kegg	C14396;	;hmdb	HMDB34029;	;formula	C9H12;	;beilstein	1236613;	;patent	KR20140001929;	;reaxys	1236613;	;metacyc	CPD0-2360;	;pmid	19340095	24441387
chebi:91261				disodium (S)-malate		disodium (2S)-2-hydroxybutanedioate	(S)-disodium malate	C4H4Na2O5	disodium (-)-malate	l-Malic acid, sodium salt	Sodium malate	WPUMTJGUQUYPIV-JIZZDEOASA-L	InChI=1S/C4H6O5.2Na/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);;/q;2*+1/p-2/t2-;;/m0../s1	[Na+].[Na+].[O-]C([C@H](CC([O-])=O)O)=O	178.051	Sodium L-malate	Disodium L-malate	l-Apfelsaure als natrium salz				cas	138-09-0;	;reaxys	6119874;	;formula	C4H4Na2O5
chebi:96398				(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	553.653	InChI=1S/C32H35N5O4/c1-22-17-37(23(2)20-38)32(39)29-13-25(26-14-33-21-34-15-26)16-35-31(29)41-30(22)19-36(3)18-24-9-11-28(12-10-24)40-27-7-5-4-6-8-27/h4-16,21-23,30,38H,17-20H2,1-3H3/t22-,23+,30-/m1/s1	ANXFQERLRQGOSV-DUELTEGESA-N	C32H35N5O4		chebi:35618		lincs	LSM-7777;	;formula	C32H35N5O4
chebi:75083				N(3)-methylcytidine 5'-monophosphate		C10H16N3O8P	N(3)-methyl-5'-cytidylic acid	3-methyl-3,4-dihydrocytidine 5'-(dihydrogen phosphate)	Cn1c(=N)ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1=O	N(3)-methylcytidine 5'-phosphate	ZEGVEFNYAXGPPR-ZOQUXTDFSA-N	337.22310	InChI=1S/C10H16N3O8P/c1-12-6(11)2-3-13(10(12)16)9-8(15)7(14)5(21-9)4-20-22(17,18)19/h2-3,5,7-9,11,14-15H,4H2,1H3,(H2,17,18,19)/t5-,7-,8-,9-/m1/s1		chebi:39457		reaxys	577983;	;formula	C10H16N3O8P
chebi:69188				Methyl stearate		Methyl N-octadecanoate	InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3	Octadecanoic acid, methyl ester	methyl octadecanoate	Kemester 9718	HPEUJPJOZXNMSJ-UHFFFAOYSA-N	Octadecanoic acid,methyl ester	298.50380	CCCCCCCCCCCCCCCCCC(=O)OC	Methyl (Z)-9-octadecenoate	Metholene 2218	Stearic acid methyl ester	n-Octadecanoic acid methyl ester	Kemester 9018	Methyl octadecanoate	N-Octadecanoic acid, methyl ester	C19H38O2	Kemester 4516	Stearic acid, methyl ester	Methyl ester of octadecanoic acid		chebi:4986		hmdb	HMDB34154;	;knapsack	C00030759;	;formula	C19H38O2;	;cas	112-61-8;	;pmid	24029555	22148193;	;chemidplus	0000112618
chebi:64941				inositol phosphodihydroceramide(1-)		CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O	1-[{[(2S,3R)-2-alkanamido-3-hydroxyoctadecyloxy](hydroxy)phosphinato}oxy]-D-myo-inositol	N-acylsphinganine-1-phosphoinositol	inositol phosphodihydroceramide	inositol phosphonatodihydroceramide	C25H48NO11PR		chebi:82829	chebi:64916		formula	C25H48NO11PR
chebi:122554				N-[(5R,6R,9R)-8-benzoyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3	InChI=1S/C26H33N3O5/c1-17-14-29(25(31)20-9-7-6-8-10-20)18(2)16-34-23-13-21(27-19(3)30)11-12-22(23)26(32)28(4)15-24(17)33-5/h6-13,17-18,24H,14-16H2,1-5H3,(H,27,30)/t17-,18-,24+/m1/s1	467.558	C26H33N3O5	YAGNFVDOBCIATK-GGUMNFRJSA-N		chebi:24995		lincs	LSM-33997;	;formula	C26H33N3O5
chebi:105460				2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thio]-3-ethyl-5,6-dimethyl-4-thieno[2,3-d]pyrimidinone		KDGSYBWZDAMPRM-UHFFFAOYSA-N	C21H23N3O2S2	413.559	InChI=1S/C21H23N3O2S2/c1-4-24-20(26)18-13(2)14(3)28-19(18)22-21(24)27-12-17(25)23-10-9-15-7-5-6-8-16(15)11-23/h5-8H,4,9-12H2,1-3H3	CCN1C(=O)C2=C(N=C1SCC(=O)N3CCC4=CC=CC=C4C3)SC(=C2C)C				lincs	LSM-16823;	;formula	C21H23N3O2S2
chebi:67364				pisonivanone		Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccccc1O	286.27940	C16H14O5	(2S)-5,7,2'-trihydroxy-8-methylflavanone	InChI=1S/C16H14O5/c1-8-11(18)6-12(19)15-13(20)7-14(21-16(8)15)9-4-2-3-5-10(9)17/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1	(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methyl-2,3-dihydro-4H-chromen-4-one	SEHDRAXGPBPQKE-AWEZNQCLSA-N		chebi:38739		reaxys	21559749;	;formula	C16H14O5;	;pmid	21542597
chebi:96308				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		BDEMCWTZQNVVEU-DBXWQHBBSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)N=N2)[C@H](C)CO	C22H33N5O5S	InChI=1S/C22H33N5O5S/c1-17-12-27(18(2)15-28)22(29)10-7-11-26-13-19(23-24-26)16-32-21(17)14-25(3)33(30,31)20-8-5-4-6-9-20/h4-6,8-9,13,17-18,21,28H,7,10-12,14-16H2,1-3H3/t17-,18-,21-/m1/s1	479.595		chebi:24995		lincs	LSM-7687;	;formula	C22H33N5O5S
chebi:112496				3-(2-fluorophenyl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		InChI=1S/C23H33FN6O4/c1-16-12-29(17(2)14-31)22(32)9-6-10-30-18(11-25-27-30)15-34-21(16)13-28(3)23(33)26-20-8-5-4-7-19(20)24/h4-5,7-8,11,16-17,21,31H,6,9-10,12-15H2,1-3H3,(H,26,33)/t16-,17-,21+/m1/s1	C23H33FN6O4	476.545	HYXYHDZNHQRBPW-LZJOCLMNSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@H](C)CO		chebi:24995		lincs	LSM-23908;	;formula	C23H33FN6O4
chebi:66459				3,4-secoisopimara-4(18),7,15-triene-3-oic acid		3-[(1S,2S,6S,8aS)-6-ethenyl-1,6-dimethyl-2-(prop-1-en-2-yl)-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoic acid	302.45100	C20H30O2	[H][C@]12CC[C@@](C)(CC1=CC[C@@H](C(C)=C)[C@]2(C)CCC(O)=O)C=C	XQZUWQQUDZZOHA-ZULIPRJHSA-N	InChI=1S/C20H30O2/c1-6-19(4)11-9-17-15(13-19)7-8-16(14(2)3)20(17,5)12-10-18(21)22/h6-7,16-17H,1-2,8-13H2,3-5H3,(H,21,22)/t16-,17-,19-,20-/m0/s1		chebi:25384		pmid	17978757	11301863;	;formula	C20H30O2;	;reaxys	22892163
chebi:2909				atisine		C1CC[C@]2(CN3CCOC3([C@]41[C@]5([C@@]6(CC[C@@]42[H])CC[C@@H](C5)C([C@H]6O)=C)[H])[H])C	343.504	C22H33NO2	InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19?,20-,21-,22-/m0/s1	Atisine	KWVIBDAKHDJCNY-LHCLZMBSSA-N	atisine	Anthorine		chebi:35681		beilstein	1085811;	;kegg	C08660;	;formula	C22H33NO2;	;cas	466-43-3;	;pmid	25159015	25239552	25004408	25153874	22193953;	;knapsack	C00001616;	;reaxys	1085811
chebi:39091				acrinathrin		CC1(C)[C@@H](\\C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1	YLFSVIMMRPNPFK-WEQBUNFVSA-N	Acrinathrin	InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1	C26H21F6NO5	541.43910	(S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-2,2-dimethyl-3-{(1Z)-3-oxo-3-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]prop-1-en-1-yl}cyclopropanecarboxylate		chebi:50351		beilstein	9301805;	;cas	101007-06-1;	;kegg	C18408;	;formula	C26H21F6NO5
chebi:110458				2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		C24H30N4O5	InChI=1S/C24H30N4O5/c1-28(2)13-23(31)27-16-5-6-20-18(8-16)19-9-17(32-21(14-29)24(19)33-20)10-22(30)26-12-15-4-3-7-25-11-15/h3-8,11,17,19,21,24,29H,9-10,12-14H2,1-2H3,(H,26,30)(H,27,31)/t17-,19-,21-,24+/m1/s1	454.520	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CN=CC=C4	DYFXALJZQJAGQY-ISYUWZRGSA-N		chebi:22475		lincs	LSM-21905;	;formula	C24H30N4O5
chebi:6008				Isofebrifugine		C16H19N3O3	YLYLCQRQSRDSQR-ADTLFGHVSA-N	OC1(Cn2cnc3ccccc3c2=O)C[C@@H]2NCCC[C@@H]2O1	InChI=1S/C16H19N3O3/c20-15-11-4-1-2-5-12(11)18-10-19(15)9-16(21)8-13-14(22-16)6-3-7-17-13/h1-2,4-5,10,13-14,17,21H,3,6-9H2/t13-,14-,16?/m0/s1	301.341	Isofebrifugine				cas	32434-44-9;	;kegg	C10698;	;knapsack	C00002175;	;formula	C16H19N3O3
chebi:37778				cycloartane		[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@@]44C[C@@]34CC[C@]12C)[C@H](C)CCCC(C)C	Cycloorthane	InChI=1S/C30H52/c1-21(2)10-8-11-22(3)23-14-17-28(7)25-13-12-24-26(4,5)15-9-16-29(24)20-30(25,29)19-18-27(23,28)6/h21-25H,8-20H2,1-7H3/t22-,23-,24+,25+,27-,28+,29-,30+/m1/s1	412.73388	4,4,14-trimethyl-9,19-cyclo-5alpha,9beta-cholestane	BSLYZLYLUUIFGZ-JRUDBKCSSA-N	9,19-Cyclolanostane	C30H52	9beta,19-cyclolanostane				cas	511-64-8;	;beilstein	3207210	3207211;	;reaxys	3207211;	;formula	C30H52
chebi:106824				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		InChI=1S/C31H47N3O6S/c1-22-11-14-27(15-12-22)41(37,38)33(7)20-30-23(2)19-34(24(3)21-35)31(36)28-18-26(32(5)6)13-16-29(28)40-25(4)10-8-9-17-39-30/h11-16,18,23-25,30,35H,8-10,17,19-21H2,1-7H3/t23-,24+,25+,30+/m1/s1	C31H47N3O6S	589.789	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C	HYZLHQOJAWWHRH-DUXAABNJSA-N		chebi:24995		lincs	LSM-18179;	;formula	C31H47N3O6S
chebi:47999				6-O-alpha-D-glucopyranosyl-beta-D-fructofuranose		C12H22O11	InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12-/m1/s1	342.29648	OC[C@H]1O[C@H](OC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	6-O-alpha-D-glucopyranosyl-beta-D-fructofuranose	PVXPPJIGRGXGCY-IPFGBZKGSA-N		chebi:18394		beilstein	1435315;	;formula	C12H22O11
chebi:130139				N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-(3-pyridinyl)phenyl]-2-azetidinyl]methyl]-N-ethylacetamide		InChI=1S/C22H27N3O3/c1-4-24(15(2)27)13-20-22(21(14-26)25(20)16(3)28)18-9-7-17(8-10-18)19-6-5-11-23-12-19/h5-12,20-22,26H,4,13-14H2,1-3H3/t20-,21-,22-/m1/s1	CCN(C[C@@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CN=CC=C3)C(=O)C	AHPRIPWQPCWYIR-YPAWHYETSA-N	C22H27N3O3	381.469				lincs	LSM-41689;	;formula	C22H27N3O3
chebi:101552				LSM-12915		C1CC=C(C1)C2=CC=C3[C@H]4[C@H]([C@@H]([C@H](N4C(=O)C5=CC=NC=C5)CN3C2=O)CO)C(=O)N6CCOCC6	InChI=1S/C27H30N4O5/c32-16-20-22-15-30-21(6-5-19(26(30)34)17-3-1-2-4-17)24(23(20)27(35)29-11-13-36-14-12-29)31(22)25(33)18-7-9-28-10-8-18/h3,5-10,20,22-24,32H,1-2,4,11-16H2/t20-,22-,23+,24+/m1/s1	490.552	C27H30N4O5	COTUBAWVYSPTNF-AZOUXBGGSA-N		chebi:26420	chebi:33859		lincs	LSM-12915;	;formula	C27H30N4O5
chebi:64177				clobenpropit		InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)	Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1	UCAIEVHKDLMIFL-UHFFFAOYSA-N	308.83000	S-(3-(4(5)-Imidazolyl))propyl-N-(4-chlorobenzyl)isothiourea	C14H17ClN4S	3-(1H-imidazol-4-yl)propyl N-(4-chlorobenzyl)carbamimidothioate				wikipedia	Clobenpropit;	;lincs	LSM-3600;	;kegg	C17934;	;formula	C14H17ClN4S;	;cas	145231-45-4;	;reaxys	5822910;	;pmid	21272571	19895842	22003888	20432621	21554104	22011436	20014479	20093321	21134907	22115898	20511290	22005500	21793031	20197375	22331799
chebi:16860		chebi:11669	chebi:1319	chebi:11849	chebi:19822		3',4',5,7-tetrahydroxy-3-methoxyflavone		3',4',5,7-Tetrahydroxy-3-methoxyflavone	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one	3-Methoxy-5,7,3',4'-tetrahydroxyflavone	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-chromen-4-one	C16H12O7	3-O-Methylquercetin	WEPBGSIAWZTEJR-UHFFFAOYSA-N	InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3	316.26230	3-methoxy-5,7,3',4'-tetrahydroxyflavone	COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1		chebi:25401		kegg	C04443;	;formula	C16H12O7;	;cas	1486-70-0;	;reaxys	324509;	;metacyc	3457-TETRAHYDROXY-3-METHOXYFLAVONE;	;knapsack	C00004632;	;pmid	9396391	16213685	23207251	22418930
chebi:64858				aminopropylcadaverine(3+)		N-3-aminopropyl-1,5-diaminopentane	N-(3-ammoniopropyl)pentane-1,5-diaminium	N-(3-azaniumylpropyl)pentane-1,5-diaminium	aminopropylcadaverine trication	aminopropylcadaverine	QZBYOYPROVGOGE-UHFFFAOYSA-Q	[NH3+]CCCCC[NH2+]CCC[NH3+]	C8H24N3	InChI=1S/C8H21N3/c9-5-2-1-3-7-11-8-4-6-10/h11H,1-10H2/p+3	162.29630				metacyc	CPD0-1065;	;formula	C8H24N3
chebi:128207				[(8S,9S,10S)-6-[(3-methoxyphenyl)methyl]-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C28H33N3O2	InChI=1S/C28H33N3O2/c1-33-25-8-4-6-21(16-25)18-30-14-2-3-15-31-26(19-30)28(27(31)20-32)23-11-9-22(10-12-23)24-7-5-13-29-17-24/h4-13,16-17,26-28,32H,2-3,14-15,18-20H2,1H3/t26-,27-,28+/m1/s1	COC1=CC=CC(=C1)CN2CCCCN3[C@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C5=CN=CC=C5	KHWAIWRVNCDSPP-FCEKVYKBSA-N	443.582				lincs	LSM-39762;	;formula	C28H33N3O2
chebi:9325				sulconazole		(+-)-1-{2,4-dichloro-beta-[(p-chlorobenzyl)thio]phenethyl}imidazole	397.74900	C18H15Cl3N2S	(+-)-1-{2,4-dichloro-beta-[(4-chlorobenzyl)thio]phenethyl}imidazole	sulconazol	sulconazolum	rac-1-{2-[(4-chlorobenzyl)sulfanyl]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole	sulconazole				wikipedia	Sulconazole;	;kegg	D08535	C08076;	;formula	C18H15Cl3N2S;	;cas	61318-90-9;	;patent	US4055652	DE2541833;	;pmid	11755745	7320848	3281821	9375503	2973403	3757794	11569882	8243497	2805811;	;reaxys	570771
chebi:105994				N-(1,3-benzodioxol-5-ylmethyl)-6-[6-(4-morpholinyl)-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl]hexanamide		InChI=1S/C26H30N4O5S/c31-24(27-16-18-5-8-22-23(14-18)35-17-34-22)4-2-1-3-9-30-25(32)20-15-19(29-10-12-33-13-11-29)6-7-21(20)28-26(30)36/h5-8,14-15H,1-4,9-13,16-17H2,(H,27,31)(H,28,36)	510.607	C26H30N4O5S	C1COCCN1C2=CC3=C(C=C2)NC(=S)N(C3=O)CCCCCC(=O)NCC4=CC5=C(C=C4)OCO5	TXRNKHZZSWTNJC-UHFFFAOYSA-N				lincs	LSM-17355;	;formula	C26H30N4O5S
chebi:93241				2-[4-methyl-3-(1-piperidinylsulfonyl)phenyl]-1,2-benzothiazol-3-one		InChI=1S/C19H20N2O3S2/c1-14-9-10-15(21-19(22)16-7-3-4-8-17(16)25-21)13-18(14)26(23,24)20-11-5-2-6-12-20/h3-4,7-10,13H,2,5-6,11-12H2,1H3	388.507	NKPYARCADGOZKH-UHFFFAOYSA-N	CC1=C(C=C(C=C1)N2C(=O)C3=CC=CC=C3S2)S(=O)(=O)N4CCCCC4	C19H20N2O3S2		chebi:35358		lincs	LSM-3581;	;formula	C19H20N2O3S2
chebi:122156				(3,5-dichloroanilino)thiourea		C7H7Cl2N3S	C1=C(C=C(C=C1Cl)Cl)NNC(=S)N	236.123	KJLLDURTKFHSJE-UHFFFAOYSA-N	InChI=1S/C7H7Cl2N3S/c8-4-1-5(9)3-6(2-4)11-12-7(10)13/h1-3,11H,(H3,10,12,13)		chebi:23697		lincs	LSM-33599;	;formula	C7H7Cl2N3S
chebi:117052				6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylic acid (phenylmethyl) ester		C25H20N6O2	436.466	InChI=1S/C25H20N6O2/c26-12-20-19-8-11-31(24(32)33-14-17-4-2-1-3-5-17)13-21(19)22(18-6-9-30-10-7-18)25(15-27,16-28)23(20)29/h1-10,21-22H,11,13-14,29H2	FRBMZJZAGOSBMK-UHFFFAOYSA-N	C1C=C2C(CN1C(=O)OCC3=CC=CC=C3)C(C(C(=C2C#N)N)(C#N)C#N)C4=CC=NC=C4		chebi:33308		lincs	LSM-28499;	;formula	C25H20N6O2
chebi:79286				maltulose		OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C12H22O11	beta-maltulose	InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6-,7+,8-,9-,10+,11-,12-/m1/s1	alpha-D-Glcp-(1->4)-beta-D-Fruf	342.29650	JCQLYHFGKNRPGE-HFZVAGMNSA-N	alpha-D-glucopyranosyl-(1->4)-beta-D-fructofuranose	4-O-alpha-D-glucopyranosyl-beta-D-fructofuranose				metacyc	CPD-15714;	;patent	US6048976	EP0957106;	;pmid	5690932	22509771	11322729	11473129	15506809;	;formula	C12H22O11;	;reaxys	5290479
chebi:103463				1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		577.757	HPPNONYMLIWSNI-QSGNWFJVSA-N	C30H51N5O6	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	InChI=1S/C30H51N5O6/c1-19(2)31-29(38)33-24-12-13-26-25(15-24)28(37)35(22(6)18-36)16-21(5)27(17-34(8)30(39)32-20(3)4)40-14-10-9-11-23(7)41-26/h12-13,15,19-23,27,36H,9-11,14,16-18H2,1-8H3,(H,32,39)(H2,31,33,38)/t21-,22+,23-,27-/m1/s1		chebi:24995		lincs	LSM-14807;	;formula	C30H51N5O6
chebi:115663				3-(2-bromophenyl)-4-[[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione		430.366	C19H20BrN5S	WLVWBARTACPUQP-UHFFFAOYSA-N	CCN(CC)C1=CC=C(C=C1)C=NN2C(=NNC2=S)C3=CC=CC=C3Br	InChI=1S/C19H20BrN5S/c1-3-24(4-2)15-11-9-14(10-12-15)13-21-25-18(22-23-19(25)26)16-7-5-6-8-17(16)20/h5-13H,3-4H2,1-2H3,(H,23,26)				lincs	LSM-27120;	;formula	C19H20BrN5S
chebi:48066				D-mannopyranose 6-phosphate		NBSCHQHZLSJFNQ-QTVWNMPRSA-N	InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1	OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O	6-O-phosphono-D-mannopyranose	260.13578	C6H13O9P	D-mannopyranose 6-(dihydrogen phosphate)		chebi:17369	chebi:61667		wikipedia	Mannose_6-phosphate;	;cas	3672-15-9;	;kegg	C00275;	;hmdb	HMDB01078;	;formula	C6H13O9P;	;beilstein	2056781;	;reaxys	2056781;	;knapsack	C00007307;	;pmid	908752	4933108	4932830
chebi:47351				(1S,3R)-2,2-dichloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide		C15H18Cl3NO	CC[C@]1([C@@H](C)C1(Cl)Cl)C(=O)N[C@H](C)c1ccc(Cl)cc1	InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10-,14+/m1/s1	RXDMAYSSBPYBFW-RULNRJAQSA-N	334.66766	(1S,3R)-2,2-dichloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide	((1RS,3SR)-2,2-DICHLORO-N-[(R)-1-(4-CHLOROPHENYL)ETHYL]-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE		chebi:3434		beilstein	8332858;	;pdbechem	CRP;	;formula	C15H18Cl3NO
chebi:111111				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C23H39N3O6S	InChI=1S/C23H39N3O6S/c1-16-14-26(17(2)15-27)23(28)20-12-19(25-33(5,29)30)9-10-21(20)32-18(3)8-6-7-11-31-22(16)13-24-4/h9-10,12,16-18,22,24-25,27H,6-8,11,13-15H2,1-5H3/t16-,17+,18+,22+/m0/s1	485.639	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CNC	GOTBAIXNEHVFNA-KCXPTXFHSA-N		chebi:24995		lincs	LSM-22554;	;formula	C23H39N3O6S
chebi:51902				C7-oxacyanine		[I-].[H]C(=CC([H])=CC([H])=C1Oc2ccccc2N1CC)C=C([H])c1oc2ccccc2[n+]1CC	InChI=1S/C25H25N2O2.HI/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1	C25H25IN2O2	3-ethyl-2-[7-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)hepta-1,3,5-trien-1-yl]-1,3-benzoxazol-3-ium iodide	UZLDSPSTABQEQP-UHFFFAOYSA-M	512.38270				formula	C25H25IN2O2
chebi:101852				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]urea		C19H31N5O5	ZKSUBHWMVQQNNI-JYJNAYRXSA-N	CC1=C(C(=NO1)C)NC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)N3CCN(CC3)C	409.481	InChI=1S/C19H31N5O5/c1-12-18(13(2)29-22-12)21-19(27)20-15-5-4-14(28-16(15)11-25)10-17(26)24-8-6-23(3)7-9-24/h14-16,25H,4-11H2,1-3H3,(H2,20,21,27)/t14-,15-,16-/m0/s1				lincs	LSM-13214;	;formula	C19H31N5O5
chebi:282662				dodecyltrimethylammonium bromide		N-Lauryl-N,N,N-trimethylammonium bromide	N,N,N-trimethyldodecan-1-aminium bromide	DDTMABr	Dctab	N,N,N-Trimethyldodecan-1-ammonium bromide	C15H34BrN	XJWSAJYUBXQQDR-UHFFFAOYSA-M	Trimethyldodecylammonium bromide	[Br-].CCCCCCCCCCCC[N+](C)(C)C	N,N,N-Trimethyl-1-dodecanaminiuim bromide	Trimethyllaurylammonium bromide	InChI=1S/C15H34N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;/h5-15H2,1-4H3;1H/q+1;/p-1	DTAB	LTAB	308.34100	Morpan D	Laurtrimonium bromide	Lauryltrimethylammonium bromide				beilstein	3597463;	;cas	1119-94-4;	;reaxys	3597463;	;formula	C15H34BrN;	;pmid	6196640	24692308	23557027	25072661	24000823	24959928	24095792
chebi:75306				2-heptyl-4-hydroxyquinoline		2-heptyl-4(1H)-quinoline	2-heptylquinolin-4-ol	MY-12-62c	UYRHHBXYXSYGHA-UHFFFAOYSA-N	C16H21NO	243.34400	InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18)	CCCCCCCc1cc(O)c2ccccc2n1	4-hydroxy-2-heptylquinoline	HHQ	pseudan VII				cas	2503-80-2;	;pmid	11846436	23935486	20738404	8626264	20662781	22992202	14739337	23129634	20102415	18539738	17126377	23533774	17083468	21189321;	;formula	C16H21NO;	;reaxys	159724
chebi:65247				1,2-dilauroyl-sn-glycero-3-phosphoserine		1,2-didodecanoyl-sn-glycero-3-phosphoserine	InChI=1S/C30H58NO10P/c1-3-5-7-9-11-13-15-17-19-21-28(32)38-23-26(24-39-42(36,37)40-25-27(31)30(34)35)41-29(33)22-20-18-16-14-12-10-8-6-4-2/h26-27H,3-25,31H2,1-2H3,(H,34,35)(H,36,37)/t26-,27+/m1/s1	Dilauroylphosphatidylserine	PS(12:0/12:0)	O-{[(2R)-2,3-bis(dodecanoyloxy)propoxy](hydroxy)phosphoryl}-L-serine	1,2-didodecanoyl-sn-glycero-3-phospho-L-serine	623.75600	RHODCGQMKYNKED-SXOMAYOGSA-N	Dilauroyl phosphatidylserine	C30H58NO10P	1,2-dilauroyl-sn-glycero-3-phospho-L-serine	CCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCC		chebi:87659	chebi:11750		formula	C30H58NO10P;	;lipid_maps_instance	LMGP03010027
chebi:20140				3-methylquinoline		Cc1cnc2ccccc2c1	3-Methyl-1-benzazine	143.18520	DTBDAFLSBDGPEA-UHFFFAOYSA-N	InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3	C10H9N	3-methylquinoline				cas	612-58-8;	;um-bbd_compid	c0070;	;beilstein	110325;	;formula	C10H9N
chebi:93213				(2S,3S)-2-[[[(2S)-1-[(2S,3S)-2-amino-3-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methylpentanoic acid		JNTMAZFVYNDPLB-PEDHHIEDSA-N	CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)N	341.446	C17H31N3O4	InChI=1S/C17H31N3O4/c1-5-10(3)13(18)16(22)20-9-7-8-12(20)15(21)19-14(17(23)24)11(4)6-2/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1		chebi:16670		lincs	LSM-3546;	;formula	C17H31N3O4
chebi:10363				beta-cubebene		[H][C@]12[C@@H](CC[C@@H](C)[C@]11CCC(=C)[C@]21[H])C(C)C	204.35110	(3aS,3bR,4S,7R,7aR)-7-methyl-3-methylidene-4-(propan-2-yl)octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzene	FSRZGYRCMPZNJF-KHMAMNHCSA-N	InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15+/m1/s1	(-)-beta-cubebene	(3aS-(3aalpha,3bbata,4beta,7alpha,7aS*))-octahydro-7-methyl-3-methylene-4-(1-methylethyl)-1Hcyclopenta(1,3)cyclopropa(1,2)benzene	beta-cubebene	C15H24				kegg	C09648;	;formula	C15H24;	;cas	13744-15-5;	;pmid	19449812	19370937	20433088	15241917	12587209	20401796;	;knapsack	C00003121;	;metacyc	CPD-8803
chebi:125481				2-[3,4-bis(phenylmethoxy)phenyl]ethanamine		JXPQMHIXNPWEEK-UHFFFAOYSA-N	C1=CC=C(C=C1)COC2=C(C=C(C=C2)CCN)OCC3=CC=CC=C3	C22H23NO2	InChI=1S/C22H23NO2/c23-14-13-18-11-12-21(24-16-19-7-3-1-4-8-19)22(15-18)25-17-20-9-5-2-6-10-20/h1-12,15H,13-14,16-17,23H2	333.424		chebi:32877		lincs	LSM-36979;	;formula	C22H23NO2
chebi:105327				3-(5-methoxy-2,2-dimethyl-1-benzopyran-8-yl)-3-oxopropanoic acid		276.285	XUXBOSSCMLZGTA-UHFFFAOYSA-N	C15H16O5	CC1(C=CC2=C(C=CC(=C2O1)C(=O)CC(=O)O)OC)C	InChI=1S/C15H16O5/c1-15(2)7-6-10-12(19-3)5-4-9(14(10)20-15)11(16)8-13(17)18/h4-7H,8H2,1-3H3,(H,17,18)				lincs	LSM-16690;	;formula	C15H16O5
chebi:86971				cis-resveratrol 3-O-glucuronide		QWSAYEBSTMCFKY-BMPGWQKJSA-N	C20H20O9	404.36740	InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1-/t15-,16-,17+,18-,20+/m0/s1	3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl beta-D-glucopyranosiduronic acid	O[C@H]1[C@H](Oc2cc(O)cc(\\C=C/c3ccc(O)cc3)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O		chebi:15341		hmdb	HMDB41711;	;pmid	20017604	25506824	15889903;	;formula	C20H20O9;	;reaxys	10489410
chebi:64039				(2S)-pristanoyl-CoA		(2S)-2,6,10,14-tetramethylpentadecanoyl-CoA	XYJPSQPVCBNZHT-DHBXAFLLSA-N	C40H72N7O17P3S	(2S)-2,6,10,14-tetramethylpentadecanoyl-coenzyme A	1048.02300	InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t26?,27?,28-,29+,32+,33+,34-,38+/m0/s1	CC(C)CCCC(C)CCCC(C)CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(2S)-pristanoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2S)-2,6,10,14-tetramethylpentadecanoylsulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}		chebi:51341		formula	C40H72N7O17P3S
chebi:132060				N-arachidonoyltaurine(1-)		InChI=1S/C22H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H,25,26,27)/p-1/b7-6-,10-9-,13-12-,16-15-	C22H36NO4S	N-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-taurine	YUNYSWCRLRYOPO-DOFZRALJSA-M	410.592	2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino}ethane-1-sulfonate	C(CCC)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(NCCS([O-])(=O)=O)=O	N-(5Z,8Z,11Z,14Z)-icosatetraenoyl-taurine(1-)	N-(5Z,8Z,11Z,14Z)-icosatetraenoyltaurine(1-)	N-arachidonoyl-taurine(1-)		chebi:132040		pmid	18311922;	;formula	C22H36NO4S
chebi:132801				18(S)-HEPE		C20H30O3	318.451	(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoic acid	C(\\CCCC(O)=O)=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CC)O	LRWYBGFSVUBWMO-OKIFYYRFSA-N	18S-hydroxy-5Z,8Z,11Z,14Z,16E-eicosapentaenoic acid	(18S)-hydroxy-(5Z,8Z,11Z,14Z,16E)-icosapentaenoic acid	(18S)-hydroxy-(5Z,8Z,11Z,14Z,16E)-eicosapentaenoic acid	18S-HEPE	InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+/t19-/m0/s1		chebi:72802		pmid	25187667	21206090;	;formula	C20H30O3;	;lipid_maps_instance	LMFA03070038
chebi:92456				3-[2-(2,4-dichlorophenoxy)ethoxy]-6-methyl-2-nitropyridine		CC1=NC(=C(C=C1)OCCOC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]	InChI=1S/C14H12Cl2N2O4/c1-9-2-4-13(14(17-9)18(19)20)22-7-6-21-12-5-3-10(15)8-11(12)16/h2-5,8H,6-7H2,1H3	C14H12Cl2N2O4	343.162	UCNNLUFXUJQOTI-UHFFFAOYSA-N		chebi:23697		lincs	LSM-2571;	;formula	C14H12Cl2N2O4
chebi:59768				aliphatic aldehyde		aliphatic aldehydes		chebi:17478		
chebi:85504				2,6-dimethylheptanoyl-CoA		CC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C30H52N7O17P3S	InChI=1S/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t18?,19-,22-,23-,24+,28-/m1/s1	907.75700	GPXWBKWDXPBLKS-LNSOOWQSSA-N		chebi:61907	chebi:18100		reaxys	21852895;	;formula	C30H52N7O17P3S
chebi:42101		chebi:36406	chebi:42097		D-2-aminohexanoic acid		(2R)-2-aminohexanoic acid	131.17296	D-NORLEUCINE	D-(-)-norleucine	LRQKBLKVPFOOQJ-RXMQYKEDSA-N	CCCC[C@@H](N)C(O)=O	C6H13NO2	InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1		chebi:36405		beilstein	1721749;	;pdbechem	DNE;	;gmelin	261031;	;formula	131.17296	C6H13NO2;	;cas	327-56-0;	;patent	US2011059503;	;reaxys	1721749;	;pmid	7260111	2504011
chebi:91950				7-[(2-amino-2-carboxyethyl)thio]-2-[[(2,2-dimethylcyclopropyl)-oxomethyl]amino]-2-heptenoic acid		CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)O)C	DHSUYTOATWAVLW-UHFFFAOYSA-N	C16H26N2O5S	358.455	InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)		chebi:51569		lincs	LSM-1894;	;formula	C16H26N2O5S
chebi:100198				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		441.478	HQZJCXNXJWTAKA-RWSUSOHTSA-N	C23H27N3O6	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CN=CC=C4	InChI=1S/C23H27N3O6/c1-30-13-22(29)26-15-4-5-19-17(7-15)18-8-16(31-20(12-27)23(18)32-19)9-21(28)25-11-14-3-2-6-24-10-14/h2-7,10,16,18,20,23,27H,8-9,11-13H2,1H3,(H,25,28)(H,26,29)/t16-,18+,20-,23-/m1/s1				lincs	LSM-11575;	;formula	C23H27N3O6
chebi:121328				1-(4-fluorophenyl)-3-(2-methoxy-3-dibenzofuranyl)urea		C20H15FN2O3	350.344	COC1=C(C=C2C(=C1)C3=CC=CC=C3O2)NC(=O)NC4=CC=C(C=C4)F	HSKJOYIEGWZTJS-UHFFFAOYSA-N	InChI=1S/C20H15FN2O3/c1-25-19-10-15-14-4-2-3-5-17(14)26-18(15)11-16(19)23-20(24)22-13-8-6-12(21)7-9-13/h2-11H,1H3,(H2,22,23,24)				lincs	LSM-32771;	;formula	C20H15FN2O3
chebi:117022				3-chloro-4,5-dimethoxy-N-(1-naphthalenylmethyl)benzamide		C20H18ClNO3	COC1=C(C(=CC(=C1)C(=O)NCC2=CC=CC3=CC=CC=C32)Cl)OC	YZQPPMTUBHYEBE-UHFFFAOYSA-N	355.816	InChI=1S/C20H18ClNO3/c1-24-18-11-15(10-17(21)19(18)25-2)20(23)22-12-14-8-5-7-13-6-3-4-9-16(13)14/h3-11H,12H2,1-2H3,(H,22,23)				lincs	LSM-28470;	;formula	C20H18ClNO3
chebi:58771				(R)-2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate		InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/p-2/t7-/m0/s1	184.10310	(2R)-2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-carboxylate	C7H4O6	(R)-2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoate	DHCUIDTZCMREHG-ZETCQYMHSA-L	[O-]C(=O)C[C@]1(OC(=O)C=C1)C([O-])=O		chebi:28965		formula	C7H4O6
chebi:113892				(2S)-2-[(4R,5S)-8-bromo-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		NQKVBKPKEYEFNC-QWQRMKEZSA-N	C19H29BrN2O4S	InChI=1S/C19H29BrN2O4S/c1-13-9-22(14(2)12-23)27(24,25)19-7-6-16(20)8-17(19)26-18(13)11-21(3)10-15-4-5-15/h6-8,13-15,18,23H,4-5,9-12H2,1-3H3/t13-,14+,18-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)CC3CC3)[C@@H](C)CO	461.415		chebi:35618		lincs	LSM-25324;	;formula	C19H29BrN2O4S
chebi:129599				(2S)-2-[(4S,5R)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		JYSCHNUNWNBHFC-MCEYFSPLSA-N	InChI=1S/C27H37N3O4S/c1-21-17-30(22(2)20-31)35(32,33)27-14-13-23(12-9-15-28(3)4)16-25(27)34-26(21)19-29(5)18-24-10-7-6-8-11-24/h6-8,10-11,13-14,16,21-22,26,31H,15,17-20H2,1-5H3/t21-,22-,26-/m0/s1	499.667	C27H37N3O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC=CC=C3)[C@@H](C)CO				lincs	LSM-41150;	;formula	C27H37N3O4S
chebi:48272				methylsulfanol		VLGWYKOEXANHJT-UHFFFAOYSA-N	methane-SO-thioperoxol	InChI=1S/CH4OS/c1-3-2/h2H,1H3	CH3-S-OH	CH4OS	S-methyl thiohydroperoxide	methanesulfenic acid	64.10786	CSO		chebi:51334		cas	62965-22-4;	;beilstein	2035796;	;formula	CH4OS
chebi:3498				cefotaxime sodium		C16H16N5O7S2.Na	477.44700	AZZMGZXNTDTSME-JUZDKLSSSA-M	sodium 3-(acetoxymethyl)-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3,4-didehydrocepham-4-carboxylate	Sodium cefotaxime	Cefotaxime	sodium (6R,7R)-3-(acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	C16H16N5NaO7S2	(+)-Cefotaxime sodium salt	Sodium 7-(2-(2-amino-4-thiazolyl)-2-methoxyiminoacetamido)cephalosporanate	[Na+].[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O	InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m1./s1	CTX				beilstein	8181277;	;kegg	C08113	D00919;	;gmelin	1804247;	;formula	C16H16N5NaO7S2	C16H16N5O7S2.Na;	;cas	64485-93-4;	;drugbank	DB00493;	;pmid	24741808
chebi:108196				4-(4-tetrazolo[1,5-a]quinoxalinyl)morpholine		256.264	InChI=1S/C12H12N6O/c1-2-4-10-9(3-1)13-11(12-14-15-16-18(10)12)17-5-7-19-8-6-17/h1-4H,5-8H2	C12H12N6O	ZWCDNRRJJHQTGV-UHFFFAOYSA-N	C1COCCN1C2=NC3=CC=CC=C3N4C2=NN=N4				lincs	LSM-19573;	;formula	C12H12N6O
chebi:17860		chebi:19528	chebi:11548	chebi:1057		6-phospho-2-dehydro-3-deoxy-D-galactonic acid		C6H11O9P	258.11990	2-Dehydro-3-deoxy-D-galactonate 6-phosphate	InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5-/m1/s1	6-O-phosphono-3-deoxy-D-threo-hex-2-ulosonic acid	OVPRPPOVAXRCED-NQXXGFSBSA-N	O[C@H](COP(O)(O)=O)[C@H](O)CC(=O)C(O)=O	2-dehydro-3-deoxy-D-galactonate 6-phosphate				pdbechem	KDP;	;kegg	C01286;	;formula	C6H11O9P
chebi:13145				Met-tRNA(fMet)		Met-tRNA(fMet)		chebi:2651		
chebi:98797				LSM-10176		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)CC4=CC=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	BENJSVFNXVDSQO-FVBCXUTKSA-N	InChI=1S/C34H39N3O4/c1-23-19-37(24(2)21-38)34(40)33-32(28-16-10-11-17-29(28)36(33)4)27-15-9-8-14-26(27)22-41-30(23)20-35(3)31(39)18-25-12-6-5-7-13-25/h5-17,23-24,30,38H,18-22H2,1-4H3/t23-,24+,30+/m0/s1	C34H39N3O4	553.692		chebi:46867		lincs	LSM-10176;	;formula	C34H39N3O4
chebi:63087				N-purin-6-oylglycine		N-purin-6-oyl-glycine	OC(=O)CNC(=O)c1ncnc2[nH]cnc12	221.17290	InChI=1S/C8H7N5O3/c14-4(15)1-9-8(16)6-5-7(12-2-10-5)13-3-11-6/h2-3H,1H2,(H,9,16)(H,14,15)(H,10,11,12,13)	C8H7N5O3	UXOCROPPGNRDIE-UHFFFAOYSA-N	N-(9H-purin-6-ylcarbonyl)glycine		chebi:16180	chebi:29347		pmid	14253484;	;formula	C8H7N5O3
chebi:29602				gibberellin A6		InChI=1S/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1	C19H22O6	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@H]4O[C@H]4C[C@@]21OC3=O	(1R,2R,5S,8S,9S,10R,11S,12R,14S)-5-hydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.1(5,8).0(1,10).0(2,8).0(12,14)]octadecane-9-carboxylic acid	Gibberellin A6	GA6	XNBWKKYPKJHUKD-UQJCXHNCSA-N	346.37440	2beta,3beta-epoxy-7alpha-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid		chebi:20858	chebi:25000	chebi:38305		cas	19147-78-5;	;kegg	C11856;	;formula	C19H22O6;	;lipid_maps_instance	LMPR0104170013;	;beilstein	4335073;	;knapsack	C00000006
chebi:326268				1,4-butanediammonium		[NH3+]CCCC[NH3+]	putrescinium(2+)	butane-1,4-bis(aminium)	KIDHWZJUCRJVML-UHFFFAOYSA-P	90.16740	InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2/p+2	putrescinium dication	C4H14N2	butane-1,4-diaminium	putrescine		chebi:70977		gmelin	323413;	;formula	C4H14N2;	;metacyc	PUTRESCINE
chebi:109885				4-[[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		RBCXQKUITVRWCX-OREGWCPLSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@H](C)CO	InChI=1S/C29H38N2O6S/c1-20(2)7-6-8-23-11-14-28-26(15-23)37-27(21(3)16-31(22(4)19-32)38(28,35)36)18-30(5)17-24-9-12-25(13-10-24)29(33)34/h9-15,20-22,27,32H,7,16-19H2,1-5H3,(H,33,34)/t21-,22+,27+/m0/s1	542.689	C29H38N2O6S		chebi:22723		lincs	LSM-21313;	;formula	C29H38N2O6S
chebi:59369				alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc		alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	YXNPSRDNMSLDMC-QDVAPQJISA-N	6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	AB(E)CD	821.77200	alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc	InChI=1S/C32H55NO23/c1-7-14(37)18(41)21(44)29(48-7)56-27-20(43)15(38)8(2)49-32(27)55-26-23(46)31(54-25-13(33-10(4)36)28(47)51-12(6-35)17(25)40)50-9(3)24(26)53-30-22(45)19(42)16(39)11(5-34)52-30/h7-9,11-32,34-35,37-47H,5-6H2,1-4H3,(H,33,36)/t7-,8-,9-,11+,12+,13+,14-,15-,16+,17+,18+,19-,20+,21+,22+,23+,24-,25+,26-,27+,28+,29-,30+,31-,32-/m0/s1	C32H55NO23	C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O				pmid	26918643	16424198;	;formula	C32H55NO23
chebi:73948				(S)-3-hydroxy-2-oxo-3-phenylpropanoate		(S)-3-hydroxyphenylpyruvate	O[C@H](C(=O)C([O-])=O)c1ccccc1	179.14950	InChI=1S/C9H8O4/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7,10H,(H,12,13)/p-1/t7-/m0/s1	ZHLWCBHWYUISFY-ZETCQYMHSA-M	(S)-3-hydroxy-2-keto-3-phenylpropanoate	(S)-3-hydroxy-2-oxo-3-phenylpropionate	C9H7O4	(3S)-3-hydroxy-2-oxo-3-phenylpropanoate	(S)-3-hydroxy-2-keto-3-phenylpropionate		chebi:35179	chebi:36059		formula	C9H7O4
chebi:119280				LSM-30729		531.644	ULNLJDUAQDCMRA-KERYWQKISA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	C31H37N3O5	InChI=1S/C31H37N3O5/c1-21-17-34(22(2)19-35)30(36)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-39-29(21)18-33(3)31(37)32-24-13-15-25(38-4)16-14-24/h5-16,21-22,29,35H,17-20H2,1-4H3,(H,32,37)/t21-,22+,29-/m0/s1				lincs	LSM-30729;	;formula	C31H37N3O5
chebi:105046				N-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methoxybenzamide		378.217	C17H16BrNO4	COC1=CC=CC(=C1)C(=O)NC2=CC3=C(C=C2Br)OCCCO3	OILVVJOPMWSBKK-UHFFFAOYSA-N	InChI=1S/C17H16BrNO4/c1-21-12-5-2-4-11(8-12)17(20)19-14-10-16-15(9-13(14)18)22-6-3-7-23-16/h2,4-5,8-10H,3,6-7H2,1H3,(H,19,20)		chebi:22702		lincs	LSM-16409;	;formula	C17H16BrNO4
chebi:11449		chebi:58428		2,5-didehydro-D-gluconate		D-threo-2,5-hexodiulosonate	C6H7O7	2,5-didehydro-D-gluconate	2,5-diketo-D-gluconate	191.11560	RXMWXENJQAINCC-DMTCNVIQSA-M	2-Dehydro-L-idonate	InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/p-1/t3-,4+/m1/s1	2,5-diketogluconate	2,5-Didehydro-D-gluconate	OCC(=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O	D-threo-hexo-2,5-diulosonate		chebi:35179		beilstein	3671140;	;formula	C6H7O7
chebi:71979				surfactin D		3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-25-(11-methyldodecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid	InChI=1S/C54H95N7O13/c1-31(2)21-19-17-15-13-14-16-18-20-22-37-29-44(62)55-38(23-24-45(63)64)48(67)56-39(25-32(3)4)49(68)58-41(27-34(7)8)52(71)61-47(36(11)12)53(72)59-42(30-46(65)66)51(70)57-40(26-33(5)6)50(69)60-43(28-35(9)10)54(73)74-37/h31-43,47H,13-30H2,1-12H3,(H,55,62)(H,56,67)(H,57,70)(H,58,68)(H,59,72)(H,60,69)(H,61,71)(H,63,64)(H,65,66)/t37-,38+,39+,40-,41-,42+,43+,47+/m1/s1	HPBKRTWLUQRMNA-PTYDTDROSA-N	C54H95N7O13	1050.37120	[H][C@@]1(CCCCCCCCCCC(C)C)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1		chebi:35213	chebi:63944	chebi:25061		formula	C54H95N7O13
chebi:60211				compound Z		ONCCWDRMOZMNSM-FBCQKBJTSA-N	343.18950	2-amino-6-{[(4S,5R)-2,5-dihydroxy-2-oxido-1,3,2-dioxaphosphinan-4-yl]carbonyl}pteridin-4(3H)-one	InChI=1S/C10H10N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h1,4,7,16H,2H2,(H,19,20)(H3,11,12,14,15,18)/t4-,7+/m1/s1	C10H10N5O7P	[H][C@@]1(OP(O)(=O)OC[C@H]1O)C(=O)c1cnc2nc(N)[nH]c(=O)c2n1				pmid	14761975;	;formula	C10H10N5O7P
chebi:94172				4-(4-chloroanilino)-1-methyl-3-nitro-2-quinolinone		UOTFDQYQLUZBMD-UHFFFAOYSA-N	CN1C2=CC=CC=C2C(=C(C1=O)[N+](=O)[O-])NC3=CC=C(C=C3)Cl	329.738	C16H12ClN3O3	InChI=1S/C16H12ClN3O3/c1-19-13-5-3-2-4-12(13)14(15(16(19)21)20(22)23)18-11-8-6-10(17)7-9-11/h2-9,18H,1H3				lincs	LSM-4792;	;formula	C16H12ClN3O3
chebi:61705				3-demethylubiquinol-8		715.09880	COc1c(O)c(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O	C48H74O4	InChI=1S/C48H74O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,49-51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+	3-demethylubiquinol-8	QURLIMHPCRKMJP-WDXILIIOSA-N	3-methoxy-6-methyl-5-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,2,4-triol				metacyc	OCTAPRENYL-METHYL-OH-METHOXY-BENZQ;	;formula	C48H74O4
chebi:89813				DG(22:4(7Z,10Z,13Z,16Z)/16:0/0:0)		Diacylglycerol	Diglyceride	Diacylglycerol(22:4w6/16:0)	DG(22:4n6/16:0)	Diacylglycerol(22:4n6/16:0)	DAG(22:4/16:0)	645.009	DAG(22:4n6/16:0)	DG(22:4w6/16:0)	(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate	1-Adrenoyl-2-palmitoyl-sn-glycerol	DG(38:4)	GWNXFBACTYTMFR-HCAHGFDZSA-N	Diacylglycerol(22:4/16:0)	C41H72O5	C([C@@](COC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O	InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24-25,39,42H,3-10,12,14-16,19,22-23,26-38H2,1-2H3/b13-11-,18-17-,21-20-,25-24-/t39-/m0/s1	Diacylglycerol(38:4)	DAG(22:4w6/16:0)	DG(22:4/16:0)	DAG(38:4)		chebi:18035		hmdb	HMDB07678;	;pmid	20671299;	;formula	C41H72O5
chebi:33266				diatomic nitrogen		N2				formula	N2
chebi:80968				2-Oxo-7-methylthioheptanoic acid		C8H14O3S	CSCCCCCC(=O)C(O)=O	7-(Methylthio)-2-oxo-heptanoic acid	InChI=1S/C8H14O3S/c1-12-6-4-2-3-5-7(9)8(10)11/h2-6H2,1H3,(H,10,11)	190.26000	TWAIOPPFLZEXCO-UHFFFAOYSA-N		chebi:25754		kegg	C17220;	;knapsack	C00007645;	;formula	C8H14O3S
chebi:39440				BRACO-19		Cl[H].Cl[H].Cl[H].CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1	C35H46Cl3N7O2	703.14382	MJAPNWJRLLDPAB-UHFFFAOYSA-N	InChI=1S/C35H43N7O2.3ClH/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42;;;/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39);3*1H	BRACO19	N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide) trihydrochloride				beilstein	10514111;	;formula	C35H46Cl3N7O2
chebi:85827				triacylglycerol 49:5		811.2674	C52H90O6	[*]C(=O)OCC(COC([*])=O)OC([*])=O	TG(49:5)	TAG 49:5		chebi:17855		formula	C52H90O6
chebi:122520				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		SADWOVYOXJOVIV-HOOSLVGPSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CN=C4	C26H35N5O4	481.588	InChI=1S/C26H35N5O4/c1-17-12-31(13-19-10-27-16-28-11-19)18(2)15-35-23-8-7-21(29-25(32)20-5-6-20)9-22(23)26(33)30(3)14-24(17)34-4/h7-11,16-18,20,24H,5-6,12-15H2,1-4H3,(H,29,32)/t17-,18+,24+/m0/s1		chebi:24995		lincs	LSM-33963;	;formula	C26H35N5O4
chebi:29327				oxomethyl		[H][C]=O	formyl radical	hydridooxidocarbon(.)	29.01804	CFHIDWOYWUOIHU-UHFFFAOYSA-N	InChI=1S/CHO/c1-2/h1H	CHO	oxomethyl	HCO(.)				beilstein	1697322;	;formula	CHO;	;gmelin	24824;	;cas	2597-44-6;	;pmid	23804527	23138779;	;reaxys	1697322
chebi:38354				cis-2-oxohex-4-enoate		XGNKMQBCAVIQOR-IHWYPQMZSA-M	C\\C=C/CC(=O)C([O-])=O	(4Z)-2-oxohex-4-enoate	127.11798	(Z)-2-oxo-4-hexenoate	InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1/b3-2-	C6H7O3		chebi:38351		formula	C6H7O3
chebi:5630				Heavenly blue anthocyanin		InChI=1S/C79H90O45/c1-108-42-19-32(8-11-35(42)86)70-45(22-34-40(110-70)20-33(85)21-41(34)112-74-67(105)61(99)55(93)46(23-80)116-74)115-78-73(124-79-72(65(103)59(97)50(27-84)120-79)123-54(92)15-7-31-3-10-37(88)44(18-31)114-76-69(107)63(101)57(95)48(25-82)118-76)66(104)60(98)51(121-78)28-109-52(90)13-5-29-4-12-39(38(89)16-29)111-77-71(64(102)58(96)49(26-83)119-77)122-53(91)14-6-30-2-9-36(87)43(17-30)113-75-68(106)62(100)56(94)47(24-81)117-75/h2-22,46-51,55-69,71-84,93-107H,23-28H2,1H3,(H4-,85,86,87,88,89,91,92)/p+1/b13-5+/t46-,47-,48-,49-,50-,51-,55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65+,66+,67-,68-,69-,71-,72-,73-,74-,75-,76-,77-,78-,79+/m1/s1	COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](COC(=O)\\C=C\\c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\\C=C\\c3ccc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)\\C=C\\c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	KJWVJKNRDSKXQN-YQESIGIXSA-O	Heavenly blue anthocyanin	1760.544	C79H91O45		chebi:71583		cas	79620-69-2;	;kegg	C08642;	;knapsack	C00002380;	;formula	C79H91O45
chebi:27484		chebi:27254	chebi:9902		uroporphyrin I		OC(=O)CCc1c(CC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(O)=O)c5CCC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O	3,8,13,18-tetrakis(carboxymethyl)porphyrin-2,7,12,17-tetrapropanoic acid	C40H38N4O16	Uroporphyrin I	2,7,12,17-porphinetetrapropionic acid	InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-	830.74708	DAFUFNRZWDWXJP-JRHDEHKPSA-N	3,8,13,18-tetrakis(carboxymethyl)porphyrin-2,7,12,17-tetrapropionic acid				cas	607-14-7;	;kegg	C05767;	;formula	C40H38N4O16
chebi:33865				rhamnonates				chebi:33760		
chebi:95108				4-methylene-2-octyl-5-oxo-3-oxolanecarboxylic acid		254.323	InChI=1S/C14H22O4/c1-3-4-5-6-7-8-9-11-12(13(15)16)10(2)14(17)18-11/h11-12H,2-9H2,1H3,(H,15,16)	C14H22O4	VCWLZDVWHQVAJU-UHFFFAOYSA-N	CCCCCCCCC1C(C(=C)C(=O)O1)C(=O)O		chebi:37581		lincs	LSM-6372;	;formula	C14H22O4
chebi:71030				15-methylhexadecasphinganine 1-phosphate(1-)		366.45310	C17H37NO5P	CC(C)CCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O	NWNOHXIGPZLKDY-DLBZAZTESA-M	15-methylhexadecasphinganine 1-phosphate	InChI=1S/C17H38NO5P/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(19)16(18)14-23-24(20,21)22/h15-17,19H,3-14,18H2,1-2H3,(H2,20,21,22)/p-1/t16-,17+/m0/s1	(2S,3R)-2-azaniumyl-3-hydroxy-15-methylhexadecyl phosphate	15-methylhexadecadihydrosphingosine 1-phosphate(1-)		chebi:76941		formula	C17H37NO5P
chebi:103969				4-(1H-benzimidazol-2-ylmethylamino)-1,5-dimethyl-2-phenyl-3-pyrazolone		CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NCC3=NC4=CC=CC=C4N3	333.388	C19H19N5O	UDDKKSYJXXGONM-UHFFFAOYSA-N	InChI=1S/C19H19N5O/c1-13-18(19(25)24(23(13)2)14-8-4-3-5-9-14)20-12-17-21-15-10-6-7-11-16(15)22-17/h3-11,20H,12H2,1-2H3,(H,21,22)				lincs	LSM-15322;	;formula	C19H19N5O
chebi:115072				3-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione		C15H16N4S	InChI=1S/C15H16N4S/c1-4-7-19-14(17-18-15(19)20)11-5-6-13-12(8-11)9(2)10(3)16-13/h4-6,8,16H,1,7H2,2-3H3,(H,18,20)	UVDNXJZOYWXFEU-UHFFFAOYSA-N	284.381	CC1=C(NC2=C1C=C(C=C2)C3=NNC(=S)N3CC=C)C				lincs	LSM-26534;	;formula	C15H16N4S
chebi:102257				6-azathymidine 5'-monophosphate		6-aza-2'-deoxythymine 5'-monophosphate	6-azathymidine 5'-phosphate	C9H14N3O8P	6-aza-dTMP	2-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-methyl-1,2,4-triazine-3,5(2H,4H)-dione	JIPUKSRBXPZDPW-RRKCRQDMSA-N	azathymidine 5'-monophosphate	323.197	InChI=1S/C9H14N3O8P/c1-4-8(14)10-9(15)12(11-4)7-2-5(13)6(20-7)3-19-21(16,17)18/h5-7,13H,2-3H2,1H3,(H,10,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1	N1=C(C)C(NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)=O		chebi:18241		pmid	22817898	22422522;	;formula	C9H14N3O8P;	;reaxys	50644
chebi:103619				N-[(3S,9S,10S)-9-[[benzoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		ZQNJSJYLLBSSCW-CLFOAKAGSA-N	InChI=1S/C36H45N3O6/c1-25-22-39(26(2)24-40)36(43)31-21-30(37-34(41)28-14-7-5-8-15-28)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-38(4)35(42)29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,40H,11-13,20,22-24H2,1-4H3,(H,37,41)/t25-,26-,27-,33+/m0/s1	C36H45N3O6	615.760	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4		chebi:24995		lincs	LSM-14963;	;formula	C36H45N3O6
chebi:114807				LSM-26269		NWZKZFFARSOMDJ-UHFFFAOYSA-N	InChI=1S/C21H22N2O5/c1-10-6-7-13-9-14(19(24)23-15(13)8-10)18-16(20(25)27-4)11(2)22-12(3)17(18)21(26)28-5/h6-9,16,18H,1-5H3,(H,23,24)	C21H22N2O5	382.411	CC1=CC2=C(C=C1)C=C(C(=O)N2)C3C(C(=NC(=C3C(=O)OC)C)C)C(=O)OC				lincs	LSM-26269;	;formula	C21H22N2O5
chebi:127501				N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide		NGOYQTUHARRYEH-KURKYZTESA-N	CCN(C[C@@H]1[C@@H]([C@H](N1)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3	C19H23N3O2	325.406	InChI=1S/C19H23N3O2/c1-2-22(19(24)15-8-10-20-11-9-15)12-16-18(17(13-23)21-16)14-6-4-3-5-7-14/h3-11,16-18,21,23H,2,12-13H2,1H3/t16-,17-,18+/m1/s1				lincs	LSM-39059;	;formula	C19H23N3O2
chebi:64878				1-acyl-2-decanoyl-sn-glycero-3-phosphate		C14H26O8PR	[H][C@@](COC([*])=O)(COP(O)(O)=O)OC(=O)CCCCCCCCC		chebi:29089	chebi:87658		formula	C14H26O8PR
chebi:114559				2-[2-[[1-(4-chlorophenyl)-4-pyrazolo[3,4-d]pyrimidinyl]amino]ethoxy]ethanol		C15H16ClN5O2	InChI=1S/C15H16ClN5O2/c16-11-1-3-12(4-2-11)21-15-13(9-20-21)14(18-10-19-15)17-5-7-23-8-6-22/h1-4,9-10,22H,5-8H2,(H,17,18,19)	333.773	UTNKSHGKBYJRQW-UHFFFAOYSA-N	C1=CC(=CC=C1N2C3=C(C=N2)C(=NC=N3)NCCOCCO)Cl				lincs	LSM-26020;	;formula	C15H16ClN5O2
chebi:107627				N-(2,6-dimethoxy-4-pyrimidinyl)-3-phenylpropanamide		C15H17N3O3	XUSSTLRZKBKZLT-UHFFFAOYSA-N	COC1=NC(=NC(=C1)NC(=O)CCC2=CC=CC=C2)OC	287.314	InChI=1S/C15H17N3O3/c1-20-14-10-12(17-15(18-14)21-2)16-13(19)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,16,17,18,19)				lincs	LSM-18983;	;formula	C15H17N3O3
chebi:91436				LSM-1185		C21H24NO8S	450.484	COC1=C(C=C(C=C1)CS(=O)(=O)C=CC2=C(C=C(C=C2OC)OC)OC)NCC(=O)[O-]	InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/p-1	OWBFCJROIKNMGD-UHFFFAOYSA-M		chebi:33704		lincs	LSM-1185;	;formula	C21H24NO8S
chebi:2394				acetochlor		Acetochlor	2-Chloro-2'-methyl-6-ethyl-N-ethoxymethylacetanilide	InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3	C14H20ClNO2	Acetochlore	2-Chloro-N-(ethoxymethyl)-6'-ethylacet-o-toluidide	2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide	VTNQPKFIQCLBDU-UHFFFAOYSA-N	2-Chloro-N-(ethoxymethyl)-6'-ethyl-o-acetotoluidide	CCOCN(C(=O)CCl)c1c(C)cccc1CC	269.76684		chebi:29347		wikipedia	Acetochlor;	;pesticides	acetochlor;	;kegg	C10925;	;formula	C14H20ClNO2;	;cas	34256-82-1;	;beilstein	2859702;	;reaxys	2859702;	;pmid	16646021	17534384
chebi:100255				N-(cyclohexylmethyl)-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(1-methyl-4-imidazolyl)sulfonylamino]-2-oxanyl]acetamide		428.548	CN1C=C(N=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCC3CCCCC3	VHNINRJVEBHVBF-YESZJQIVSA-N	C19H32N4O5S	InChI=1S/C19H32N4O5S/c1-23-11-19(21-13-23)29(26,27)22-16-8-7-15(28-17(16)12-24)9-18(25)20-10-14-5-3-2-4-6-14/h11,13-17,22,24H,2-10,12H2,1H3,(H,20,25)/t15-,16-,17+/m0/s1				lincs	LSM-11630;	;formula	C19H32N4O5S
chebi:38960				terbufos		S-[(tert-butylsulfanyl)methyl] O,O-diethyl phosphorodithioate	XLNZEKHULJKQBA-UHFFFAOYSA-N	C9H21O2PS3	CCOP(=S)(OCC)SCSC(C)(C)C	InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3	S-[(tert-butylsulfanyl)methyl] O,O-diethyl dithiophosphate	Phosphorodithioic acid S-((tert-butylthio)methyl) O,O-diethyl ester	S-t-Butylthio-methyl-O,O-diethyl phosphorodithioate	288.43360	Counter				cas	13071-79-9;	;beilstein	1710115;	;kegg	C18693;	;formula	C9H21O2PS3
chebi:30487				trihydridosulfur(.)		H3S	35.08982	H3S(.)	lambda(4)-sulfanyl	ZPMPBVVOGACAKA-UHFFFAOYSA-N	[H][S]([H])[H]	trihydridosulfur(.)	InChI=1S/H3S/h1H3	[SH3](.)				gmelin	217215;	;formula	H3S
chebi:91465				(3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)-4-pyrimidinyl]-N-cyclohexyl-6-methyl-3-piperidinecarboxamide		462.591	C[C@@H]1CC[C@@H](CN1C2=NC(=NC(=C2)C3=CC4=C(C=C3)C(=NN4)N)NC)C(=O)NC5CCCCC5	InChI=1S/C25H34N8O/c1-15-8-9-17(24(34)28-18-6-4-3-5-7-18)14-33(15)22-13-20(29-25(27-2)30-22)16-10-11-19-21(12-16)31-32-23(19)26/h10-13,15,17-18H,3-9,14H2,1-2H3,(H,28,34)(H3,26,31,32)(H,27,29,30)/t15-,17+/m1/s1	C25H34N8O	QLPHOXTXAKOFMU-WBVHZDCISA-N				lincs	LSM-1222;	;formula	C25H34N8O
chebi:96406				N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		ZNUDODZEVYBNEW-JXXFODFXSA-N	577.511	InChI=1S/C22H29BrN2O7S2/c1-15-12-25(16(2)14-26)34(29,30)22-10-9-17(23)11-19(22)32-20(15)13-24(3)33(27,28)21-8-6-5-7-18(21)31-4/h5-11,15-16,20,26H,12-14H2,1-4H3/t15-,16-,20-/m1/s1	C22H29BrN2O7S2	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)[C@H](C)CO		chebi:35358		lincs	LSM-7785;	;formula	C22H29BrN2O7S2
chebi:125988				N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4CC4	571.792	InChI=1S/C33H53N3O5/c1-23-19-36(24(2)22-37)33(39)29-18-28(34-32(38)27-11-6-5-7-12-27)15-16-30(29)41-25(3)10-8-9-17-40-31(23)21-35(4)20-26-13-14-26/h15-16,18,23-27,31,37H,5-14,17,19-22H2,1-4H3,(H,34,38)/t23-,24-,25-,31-/m1/s1	C33H53N3O5	USUNOONMJLZZRB-GTEDWBNGSA-N		chebi:24995		lincs	LSM-37555;	;formula	C33H53N3O5
chebi:84796				1-hexadecanoyl-2-[(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine		Phosphatidylcholine(16:0/22:5n3)	PC(16:0/22:5(7Z,10Z,13Z,16Z,19Z))	PC(16:0/22:5n3)	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-/t44-/m1/s1	PC(16:0/22:5)	808.11890	C46H82NO8P	1-Palmitoyl-2-docosapentaenoyl-sn-glycero-3-phosphocholine	GPCho(16:0/22:5w3)	(2R)-2-{[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy}-3-(hexadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	GPCho(16:0/22:5n3)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-(hexadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	Phosphatidylcholine(16:0/22:5w3)	GPCho(16:0/22:5)	ARDJUHDXABDVFH-ZHSIBHBUSA-N	PC(16:0/22:5w3)		chebi:64525		hmdb	HMDB07990;	;formula	C46H82NO8P;	;lipid_maps_instance	LMGP01010647
chebi:109290				5-amino-6-[(2-methyl-3-indolylidene)methyl]-2-pentan-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one		CCC(CC)C1=NN2C(=C(C(=O)N=C2S1)C=C3C(=NC4=CC=CC=C43)C)N	VYNUPHHPEGLRPW-UHFFFAOYSA-N	InChI=1S/C20H21N5OS/c1-4-12(5-2)19-24-25-17(21)15(18(26)23-20(25)27-19)10-14-11(3)22-16-9-7-6-8-13(14)16/h6-10,12H,4-5,21H2,1-3H3	C20H21N5OS	379.480				lincs	LSM-20687;	;formula	C20H21N5OS
chebi:28977		chebi:19601	chebi:1120		2-hydroxy-3-carboxylato-6-oxo-7-methylocta-2,4-dienoate		226.18390	C10H10O6	3-carboxy-2-hydroxy-7-methyl-6-oxo-(2Z,4Z)-octadienoate	CC(C)C(=O)\\C=C/C(/C([O-])=O)=C(/O)C([O-])=O	(2Z)-2-hydroxy-3-[(1Z)-4-methyl-3-oxopent-1-en-1-yl]but-2-enedioate	QIADQBIXDULDTJ-XYMCEGRYSA-L	InChI=1S/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,12H,1-2H3,(H,13,14)(H,15,16)/p-2/b4-3-,8-6-		chebi:28965		metacyc	CPD-1007;	;formula	C10H10O6
chebi:51746				Alexa Fluor 405		Alexa Fluor 405 carboxylic acid, succinimidyl ester	C46H69N5O15S3	InChI=1S/C28H24N2O15S3.3C6H15N/c31-23-5-6-24(32)30(23)45-28(34)14-7-9-29(10-8-14)25(33)13-44-19-11-20(46(35,36)37)16-3-4-18-22(48(41,42)43)12-21(47(38,39)40)17-2-1-15(19)26(16)27(17)18;3*1-4-7(5-2)6-3/h1-4,11-12,14H,5-10,13H2,(H,35,36,37)(H,38,39,40)(H,41,42,43);3*4-6H2,1-3H3	C28H21N2O15S3.3C6H16N	JLDSMZIBHYTPPR-UHFFFAOYSA-N	tris(N,N-diethylethanaminium) 8-[2-(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)-2-oxoethoxy]pyrene-1,3,6-trisulfonate	1028.26000	CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.[O-]S(=O)(=O)c1cc(OCC(=O)N2CCC(CC2)C(=O)ON2C(=O)CCC2=O)c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O				formula	C28H21N2O15S3.3C6H16N	C46H69N5O15S3
chebi:86627				G b G c CA acetate		764.268020708	GTQLTBPWKQLHQL-MDZDMXLPSA-N	InChI=1S/C40H44O15/c1-22(41)49-15-9-10-27-16-30-31(20-50-23(2)42)38(55-40(30)36(17-27)48-8)28-11-14-33(35(18-28)47-7)54-37(21-51-24(3)43)39(53-26(5)45)29-12-13-32(52-25(4)44)34(19-29)46-6/h9-14,16-19,31,37-39H,15,20-21H2,1-8H3/b10-9+	CC(=O)OC/C=C/C1=CC=2C(COC(C)=O)C(C=3C=CC(=C(C3)OC)OC(COC(C)=O)C(C=4C=CC(=C(C4)OC)OC(C)=O)OC(C)=O)OC2C(=C1)OC	C40H44O15				formula	C40H44O15
chebi:69353				mitchellene E		252.34930	C[C@H]([C@H]1CC[C@H](C)[C@@H]2CCC(CO)=C[C@H]12)C(O)=O	JTUOWRWJSXCKMC-DKUYFVBVSA-N	InChI=1S/C15H24O3/c1-9-3-5-13(10(2)15(17)18)14-7-11(8-16)4-6-12(9)14/h7,9-10,12-14,16H,3-6,8H2,1-2H3,(H,17,18)/t9-,10+,12-,13+,14-/m0/s1	rel-(2R)-2-[(1S,4S,4aS,8aS)-7-(hydroxymethyl)-4-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid	C15H24O3		chebi:35868		pmid	21877688;	;formula	C15H24O3;	;reaxys	21902564
chebi:61775				beta-D-Galf-(1->5)-beta-D-Galf-(1->5)-beta-D-Galf-(1->5)-beta-D-Galf		InChI=1S/C24H42O21/c25-1-5(29)17-10(31)14(35)22(43-17)40-7(3-27)19-12(33)16(37)24(45-19)41-8(4-28)20-11(32)15(36)23(44-20)39-6(2-26)18-9(30)13(34)21(38)42-18/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-/m1/s1	[beta-D-Galf-1,5-beta-D-Galf]2	[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](O[C@H](CO)[C@]3([H])O[C@@H](O[C@H](CO)[C@]4([H])O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO	(Galf)4	beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranose	WILAMSJJFXCPFB-UENSPYRXSA-N	666.57770	C24H42O21				kegg	G01693;	;pmid	2426444	1375195;	;formula	C24H42O21
chebi:104210				N-(3-chloro-2-methylphenyl)-2-[(2-fluorophenyl)methylamino]acetamide		C16H16ClFN2O	306.763	PIOKVNOEPYRLPB-UHFFFAOYSA-N	InChI=1S/C16H16ClFN2O/c1-11-13(17)6-4-8-15(11)20-16(21)10-19-9-12-5-2-3-7-14(12)18/h2-8,19H,9-10H2,1H3,(H,20,21)	CC1=C(C=CC=C1Cl)NC(=O)CNCC2=CC=CC=C2F		chebi:22475		lincs	LSM-15574;	;formula	C16H16ClFN2O
chebi:69909				Euphodendrophane A, (rel)-		InChI=1S/C37H49NO12/c1-11-26(41)48-28-21(5)17-37(45)27(28)29(46-23(7)39)22(6)30(49-34(43)19(2)3)31(47-24(8)40)33(36(9,10)15-14-20(4)32(37)42)50-35(44)25-13-12-16-38-18-25/h12-16,18-21,27-31,33,45H,6,11,17H2,1-5,7-10H3/b15-14+/t20-,21+,27-,28+,29+,30+,31-,33-,37-/m1/s1	[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(O)C(=O)[C@H](C)\\C=C\\C(C)(C)[C@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O	699.78450	C37H49NO12	AUEQFHWGTNJTOG-CEWNMCSKSA-N				pmid	21707046;	;formula	C37H49NO12
chebi:106884				sphingomyelin d18:1/24:0		C47H95N2O6P	815.24080	[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*	sphingomyelin C24:0		chebi:72533	chebi:17636		formula	C47H95N2O6P
chebi:72669				(+)-phytocassane D		InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,16-18,23H,1,7-8,10H2,2-5H3/t11-,13-,16-,17+,18-,20-/m0/s1	(2R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-2-hydroxy-1,1,4a,8-tetramethyl-1,4a,4b,8,8a,9,10,10a-octahydrophenanthrene-3,5(2H,4H)-dione	(2R,4aS,4bS,8R,8aS,10aR)-2-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-1,4a,4b,8,8a,9,10,10a-octahydrophenanthrene-3,5(2H,4H)-dione	C20H28O3	phytocassane D	DGUIKAVSMBLZCL-HHDROYBHSA-N	316.43450	[H][C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O)C(=O)C[C@]3(C)[C@@]1([H])C(=O)C=C(C=C)[C@@H]2C		chebi:51689	chebi:35681		formula	C20H28O3
chebi:99154				2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		C29H32N4O5S	548.655	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)NCCC5=CC=NC=C5	InChI=1S/C29H32N4O5S/c1-33-24-6-5-21(16-27(34)31-13-10-19-8-11-30-12-9-19)38-26(24)18-37-25-7-4-20(15-23(25)29(33)36)32-28(35)17-22-3-2-14-39-22/h2-4,7-9,11-12,14-15,21,24,26H,5-6,10,13,16-18H2,1H3,(H,31,34)(H,32,35)/t21-,24-,26+/m1/s1	OJLJDVMGKDSXAU-QQSVUBKYSA-N				lincs	LSM-10533;	;formula	C29H32N4O5S
chebi:108254				N-[2-(1-cyclohexenyl)ethyl]-4-(4-morpholinylmethyl)benzamide		InChI=1S/C20H28N2O2/c23-20(21-11-10-17-4-2-1-3-5-17)19-8-6-18(7-9-19)16-22-12-14-24-15-13-22/h4,6-9H,1-3,5,10-16H2,(H,21,23)	C1CCC(=CC1)CCNC(=O)C2=CC=C(C=C2)CN3CCOCC3	C20H28N2O2	328.449	ZNJHVYUEUYXHNI-UHFFFAOYSA-N		chebi:22702		lincs	LSM-19631;	;formula	C20H28N2O2
chebi:103010				LSM-14356		InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)26-14-8-7-13-25(26)24-12-6-5-11-23(24)20-38-28(21)18-31(3)39(35,36)29-16-10-9-15-27(29)37-4/h5-16,21-22,28,33H,17-20H2,1-4H3/t21-,22-,28-/m0/s1	IDILRECQKBLRIF-VPYPWEPUSA-N	C30H36N2O6S	552.684	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)[C@@H](C)CO		chebi:35358		lincs	LSM-14356;	;formula	C30H36N2O6S
chebi:87290				(1-methylbutyl)cyclopentane		InChI=1S/C10H20/c1-3-6-9(2)10-7-4-5-8-10/h9-10H,3-8H2,1-2H3	C10H20	140.26580	(pentan-2-yl)cyclopentane	CCCC(C)C1CCCC1	ZXIYMCGSSPHRBV-UHFFFAOYSA-N				reaxys	2423962;	;formula	C10H20
chebi:97141				2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		C26H33N3O6	483.558	YCZDHCVCWSKGTE-ZCXMQSQVSA-N	InChI=1S/C26H33N3O6/c1-29(2)14-25(32)28-17-8-9-22-19(10-17)20-11-18(34-23(15-30)26(20)35-22)12-24(31)27-13-16-6-4-5-7-21(16)33-3/h4-10,18,20,23,26,30H,11-15H2,1-3H3,(H,27,31)(H,28,32)/t18-,20-,23+,26+/m1/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=C4OC		chebi:22475		lincs	LSM-8520;	;formula	C26H33N3O6
chebi:95342				N2-[(1S,2R)-2-aminocyclohexyl]-N6-(3-chlorophenyl)-9-ethylpurine-2,6-diamine		C19H24ClN7	InChI=1S/C19H24ClN7/c1-2-27-11-22-16-17(23-13-7-5-6-12(20)10-13)25-19(26-18(16)27)24-15-9-4-3-8-14(15)21/h5-7,10-11,14-15H,2-4,8-9,21H2,1H3,(H2,23,24,25,26)/t14-,15+/m1/s1	UTBSBSOBZHXMHI-CABCVRRESA-N	CCN1C=NC2=C1N=C(N=C2NC3=CC(=CC=C3)Cl)N[C@H]4CCCC[C@H]4N	CGP74514A	385.894				lincs	LSM-6711;	;reaxys	24153154;	;formula	C19H24ClN7
chebi:50831				platinum nanoparticle		Pt	Pt NP				formula	Pt
chebi:126466				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C36H46N4O5/c1-26-22-40(27(2)25-41)36(43)32-21-31(37-35(42)15-16-39-17-19-44-20-18-39)13-14-33(32)45-34(26)24-38(3)23-28-9-11-30(12-10-28)29-7-5-4-6-8-29/h4-14,21,26-27,34,41H,15-20,22-25H2,1-3H3,(H,37,42)/t26-,27+,34+/m0/s1	BPRBOEBHCISTIC-RCUDDFTLSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO	614.776	C36H46N4O5				lincs	LSM-38030;	;formula	C36H46N4O5
chebi:114316				2-[(7-methoxy-4-methyl-2-quinazolinyl)amino]-5,6-dimethyl-1H-pyrimidin-4-one		C16H17N5O2	311.339	QQJIYKXTEMDJFM-UHFFFAOYSA-N	CC1=C(NC(=NC1=O)NC2=NC3=C(C=CC(=C3)OC)C(=N2)C)C	InChI=1S/C16H17N5O2/c1-8-9(2)17-16(20-14(8)22)21-15-18-10(3)12-6-5-11(23-4)7-13(12)19-15/h5-7H,1-4H3,(H2,17,18,19,20,21,22)				lincs	LSM-25776;	;formula	C16H17N5O2
chebi:76921				pavine(1+)		SRSPZLZVGPJHJH-UHFFFAOYSA-O	InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3/p+1	342.40830	C20H24NO4	2,3,8,9-tetramethoxy-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulenium	(+-)-pavine	COc1cc2CC3[NH2+]C(Cc4cc(OC)c(OC)cc34)c2cc1OC				pmid	19624470;	;formula	C20H24NO4
chebi:79847				3beta-[(Tetrahydro-2H-pyran-2-yl)oxy]androst-5-en-17beta-ol		Androst-5-ene-3beta,17beta-diol 3-tetrahydropyranyl ether	InChI=1S/C24H38O3/c1-23-12-10-17(27-22-5-3-4-14-26-22)15-16(23)6-7-18-19-8-9-21(25)24(19,2)13-11-20(18)23/h6,17-22,25H,3-5,7-15H2,1-2H3/t17-,18-,19-,20-,21-,22?,23-,24-/m0/s1	OEECLXWCHUIMAU-QDWRAYMQSA-N	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OC3CCCCO3)[C@@H]1CC[C@@H]2O	374.55670	C24H38O3				kegg	C15345;	;formula	C24H38O3
chebi:115449				1-(4-nitrophenyl)-N-[4-(phenylmethyl)-1-piperazinyl]methanimine		C1CN(CCN1CC2=CC=CC=C2)N=CC3=CC=C(C=C3)[N+](=O)[O-]	324.378	InChI=1S/C18H20N4O2/c23-22(24)18-8-6-16(7-9-18)14-19-21-12-10-20(11-13-21)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2	IFTHHVIKAXMTQT-UHFFFAOYSA-N	C18H20N4O2				lincs	LSM-26906;	;formula	C18H20N4O2
chebi:69732				Xylarenone C, (rel)-		CVLZBOJHINAXHY-VAXWEKKDSA-N	[H][C@]12O[C@@]1(C(=C)CO)C(=O)C=C1[C@@H](CC[C@H](C)[C@@]21C)OC(=O)C(C)CC(C)CC(C)CC	rel-(1aR,4R,7S,7aR,7bR)-1a-(3-Hydroxy-1-propen-2-yl)-7,7a-dimethyl-2-oxo-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxiren-4-yl 2,4,6-trimethyloctanoate	InChI=1S/C26H40O5/c1-8-15(2)11-16(3)12-17(4)23(29)30-21-10-9-18(5)25(7)20(21)13-22(28)26(19(6)14-27)24(25)31-26/h13,15-18,21,24,27H,6,8-12,14H2,1-5,7H3/t15?,16?,17?,18-,21+,24+,25+,26-/m0/s1	432.59280	C26H40O5				pmid	21510613;	;formula	C26H40O5
chebi:123858				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		605.788	InChI=1S/C31H47N3O7S/c1-22-19-34(23(2)21-35)31(36)28-18-25(32(4)5)11-16-29(28)41-24(3)10-8-9-17-40-30(22)20-33(6)42(37,38)27-14-12-26(39-7)13-15-27/h11-16,18,22-24,30,35H,8-10,17,19-21H2,1-7H3/t22-,23-,24-,30+/m0/s1	C31H47N3O7S	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC	OKIGVZMNGZVCJM-ZUHGBKBGSA-N		chebi:24995		lincs	LSM-35300;	;formula	C31H47N3O7S
chebi:67324				didemnidine A		N-{3-[(4-Aminobutyl)amino]propyl}-2-(1H-indol-3-yl)-2-oxoacetamide	C17H24N4O2	NCCCCNCCCNC(=O)C(=O)c1c[nH]c2ccccc12	316.39810	InChI=1S/C17H24N4O2/c18-8-3-4-9-19-10-5-11-20-17(23)16(22)14-12-21-15-7-2-1-6-13(14)15/h1-2,6-7,12,19,21H,3-5,8-11,18H2,(H,20,23)	TUOXXENDICUNMW-UHFFFAOYSA-N				pmid	21348447;	;formula	C17H24N4O2
chebi:27937		chebi:3787	chebi:23331		cob(II)yrinic acid a,c diamide		Cob(II)yrinate a,c diamide	C45H61CoN6O12	936.93228	Cob(II)yrinate diamide	IADMSJRJSGLGJI-OKJGWHJPSA-M	InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1	[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co+])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O	Cob(II)yrinic acid a,c-diamide		chebi:48033		kegg	C06504;	;formula	C45H61CoN6O12
chebi:131538				N-docosanoyl-14-methylhexadecasphingosine		Cer (d17:1;3/22:0)	WHOQLMXMWKNQQT-RLKRFJBVSA-N	InChI=1S/C39H77NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-39(43)40-37(35-41)38(42)33-30-27-24-22-21-23-26-29-32-36(3)5-2/h30,33,36-38,41-42H,4-29,31-32,34-35H2,1-3H3,(H,40,43)/b33-30+/t36?,37-,38+/m0/s1	C(CCCCCC(CC)C)CC\\C=C\\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO	N-[(2S,3R,4E)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]docosanamide	C39H77NO3	N-docosanoyl-14-methylhexadecasphing-4-enine	Cer 39:1;3	608.035		chebi:17761		pmid	23894595;	;formula	C39H77NO3
chebi:27241				methyl uridin-5-yloxyacetate		5-methoxycarbonylmethoxyuridine	5-(2-methoxy-2-oxoethoxy)uridine	Methyluridine-5-oxyacetic acid	uridine-5-oxyacetic acid methyl ester	COC(=O)COc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	WZRYXYRWFAPPBJ-PNHWDRBUSA-N	332.26340	InChI=1S/C12H16N2O9/c1-21-7(16)4-22-5-2-14(12(20)13-10(5)19)11-9(18)8(17)6(3-15)23-11/h2,6,8-9,11,15,17-18H,3-4H2,1H3,(H,13,19,20)/t6-,8-,9-,11-/m1/s1	C12H16N2O9	mv		chebi:27242	chebi:25248		cas	66536-81-0;	;reaxys	854845;	;formula	C12H16N2O9
chebi:41105				2,6-diamino-2,6-dideoxy-alpha-D-glucose		178.18640	InChI=1S/C6H14N2O4/c7-1-2-4(9)5(10)3(8)6(11)12-2/h2-6,9-11H,1,7-8H2/t2-,3-,4-,5-,6+/m1/s1	SQTHUUHOUPJYLK-UKFBFLRUSA-N	C6H14N2O4	2,6-diamino-2,6-dideoxy-alpha-D-glucopyranose	NC[C@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1O				pdbechem	BDG;	;reaxys	5730145;	;formula	C6H14N2O4
chebi:63440				tetraric acid derivative		tetraric acid derivatives		chebi:63437		formula	
chebi:132047				N-stearoyltaurine(1-)		C20H40NO4S	N-octadecanoyl-taurine	N-stearoyltaurine(1-)	2-(octadecanoylamino)ethane-1-sulfonate	390.603	LMIJIHJZVURGQK-UHFFFAOYSA-M	N-octadecanoyltaurine(1-)	InChI=1S/C20H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h2-19H2,1H3,(H,21,22)(H,23,24,25)/p-1	C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCC		chebi:132040		pmid	17116739;	;formula	C20H40NO4S
chebi:121954				2-[4-(4-butylphenyl)-2-thiazolyl]-3-(5-methyl-2-furanyl)-2-propenenitrile		348.463	InChI=1S/C21H20N2OS/c1-3-4-5-16-7-9-17(10-8-16)20-14-25-21(23-20)18(13-22)12-19-11-6-15(2)24-19/h6-12,14H,3-5H2,1-2H3	CCCCC1=CC=C(C=C1)C2=CSC(=N2)C(=CC3=CC=C(O3)C)C#N	C21H20N2OS	NWVQDLPVWVSDPK-UHFFFAOYSA-N				lincs	LSM-33397;	;formula	C21H20N2OS
chebi:102690				3-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(3-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		InChI=1S/C30H35FN4O6S/c1-20-17-35(29(36)13-22-7-6-12-32-16-22)21(2)19-41-27-11-10-24(15-26(27)30(37)34(3)18-28(20)40-4)33-42(38,39)25-9-5-8-23(31)14-25/h5-12,14-16,20-21,28,33H,13,17-19H2,1-4H3/t20-,21-,28+/m0/s1	C30H35FN4O6S	598.688	XXZJPGUPXRETOH-YHGPEZAFSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4		chebi:24995		lincs	LSM-14037;	;formula	C30H35FN4O6S
chebi:100688				(2R,3R,3aS,9bS)-N-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C26H26ClN3O4/c1-34-22-9-5-3-7-16(22)17-10-11-21-23-18(13-30(21)26(17)33)19(14-31)24(29-23)25(32)28-12-15-6-2-4-8-20(15)27/h2-11,18-19,23-24,29,31H,12-14H2,1H3,(H,28,32)/t18-,19-,23+,24-/m1/s1	HIRFHYYIFOJILK-PBIIQAGSSA-N	COC1=CC=CC=C1C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4)C(=O)NCC5=CC=CC=C5Cl)CO	C26H26ClN3O4	479.956				lincs	LSM-12062;	;formula	C26H26ClN3O4
chebi:131849				D-erythritol 1-phosphate(2-)		D-erythritol 1-phosphate	C4H9O7P	P(OC[C@@H]([C@@H](CO)O)O)([O-])(=O)[O-]	InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+/m1/s1	QRDCEYBRRFPBMZ-DMTCNVIQSA-L	200.084	(2S,3R)-2,3,4-trihydroxybutyl phosphate				pmid	25453104;	;formula	C4H9O7P
chebi:125036				(1S,5R)-7-[4-(2-fluorophenyl)phenyl]-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.1.1]heptane		C1[C@@H]2C([C@@H](N2)CN1CC3=CC=CC=N3)C4=CC=C(C=C4)C5=CC=CC=C5F	359.440	FDHHHBRZAAIRJQ-AIZNXBIQSA-N	InChI=1S/C23H22FN3/c24-20-7-2-1-6-19(20)16-8-10-17(11-9-16)23-21-14-27(15-22(23)26-21)13-18-5-3-4-12-25-18/h1-12,21-23,26H,13-15H2/t21-,22+,23?	C23H22FN3				lincs	LSM-36498;	;formula	C23H22FN3
chebi:63069				neurosporaxanthin(1-)		all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate	UGJYMKZYSUMAKJ-ZGMBEONKSA-M	neurosporaxanthin anion	(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate	all-trans-neurosporaxanthin(1-)	497.73060	4'-apo-beta,psi-caroten-4'-oate	4'-apo-beta,psi-caroten-4'-oic acid anion	CC(\\C=C\\C=C(C)\\C=C\\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	4'-apo-beta-caroten-4'-oic acid anion	C35H45O2	InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/p-1/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+	beta-apo-4'-carotenoate	neurosporaxanthin	beta-apo-4'-carotenoic acid anion	4'-apo-beta-caroten-4'-oate	all-trans-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid anion		chebi:35757		metacyc	CPD-12930;	;formula	C35H45O2;	;pmid	18627463	21749649
chebi:80755				9-Aminocamptothecin		FUXVKZWTXQUGMW-FQEVSTJZSA-N	C20H17N3O4	NC=1C2=CC=3CN4C(C=5COC([C@](C5C=C4C3N=C2C=CC1)(O)CC)=O)=O	InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1	363.367				cas	91421-43-1;	;kegg	C16822;	;formula	C20H17N3O4
chebi:51976				DY-700		C39H44N2O6S	1-(5-carboxypentyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenylchromenium-2-yl]prop-2-en-1-ylidene}-3,3-dimethylindoline-5-sulfonate	YWNYFNQFSHZTFP-UHFFFAOYSA-N	668.84254	[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O	InChI=1S/C39H44N2O6S/c1-6-40(7-2)29-20-22-31-35(25-29)47-34(27(3)38(31)28-15-10-8-11-16-28)17-14-18-36-39(4,5)32-26-30(48(44,45)46)21-23-33(32)41(36)24-13-9-12-19-37(42)43/h8,10-11,14-18,20-23,25-26H,6-7,9,12-13,19,24H2,1-5H3,(H-,42,43,44,45,46)	1-(5-carboxypentyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenyl-2H-chromen-2-ylidene]prop-1-en-1-yl}-3,3-dimethyl-3H-indolium-5-sulfonate				formula	C39H44N2O6S
chebi:27789		chebi:18881	chebi:497	chebi:49557		1,2-dichloroethane		98.95856	1,2-Dichloroethane	1,2-DCE	ClCCCl	InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2	Aethylenchlorid	C2H4Cl2	Dutch liquid	WSLDOOZREJYCGB-UHFFFAOYSA-N	alpha,beta-dichloroethane	1,2-DICHLOROETHANE	ethane dichloride	ethylene chloride	EDC	DCE	1,2-dichloroethane	Aethylendichlorid	1,2-Dichloraethan	Glycol dichloride	Ethylene dichloride				wikipedia	1\,2-Dichloroethane;	;um-bbd_compid	c0001;	;pdbechem	DCE;	;kegg	C06752;	;formula	C2H4Cl2;	;cas	107-06-2;	;metacyc	12-DICHLOROETHANE;	;reaxys	605264;	;beilstein	605264;	;hmdb	HMDB29571;	;gmelin	49272;	;drugbank	DB03733;	;pmid	24441515	24329990	24228488
chebi:125449				5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-4-imidazolecarboxamide		258.232	InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)	RTRQQBHATOEIAF-UHFFFAOYSA-N	C9H14N4O5	C1=NC(=C(N1C2C(C(C(O2)CO)O)O)N)C(=O)N		chebi:26556		lincs	LSM-36941;	;formula	C9H14N4O5
chebi:70271				ocotillone		CC(C)(O)[C@H]1CC[C@](C)(O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C	InChI=1S/C30H50O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21+,22-,24-,27+,28-,29-,30+/m1/s1	C30H50O3	XSQYWMLMQVUWSF-KATWBKOUSA-N	458.71620	(24R)-25-hydroxy-20,24-epoxydammaran-3-one		chebi:36130	chebi:26878		pmid	21087017;	;formula	C30H50O3;	;reaxys	5307536
chebi:122417				1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea		AVCGIXMUPLIHTE-KFWWJZLASA-N	354.445	InChI=1S/C17H30N4O4/c1-3-6-18-17(24)19-14-5-4-13(25-15(14)12-22)11-16(23)21-9-7-20(2)8-10-21/h4-5,13-15,22H,3,6-12H2,1-2H3,(H2,18,19,24)/t13-,14-,15+/m1/s1	CCCNC(=O)N[C@@H]1C=C[C@@H](O[C@H]1CO)CC(=O)N2CCN(CC2)C	C17H30N4O4				lincs	LSM-33860;	;formula	C17H30N4O4
chebi:36957				selenourea		IYKVLICPFCEZOF-UHFFFAOYSA-N	carbamimidoselenoic acid	InChI=1S/CH4N2Se/c2-1(3)4/h(H4,2,3,4)	selenourea	H2NC(Se)NH2	2-selenourea	123.01594	Selenoharnstoff	CH4N2Se	NC(N)=[Se]				cas	630-10-4;	;beilstein	1734744;	;gmelin	239756;	;formula	CH4N2Se
chebi:18663				(R)-3-chloro-1,2-propanediol		SSZWWUDQMAHNAQ-VKHMYHEASA-N	C3H7ClO2	InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m0/s1	(2R)-3-chloropropane-1,2-diol	(-)-alpha-chlorohydrin	OC[C@@H](O)CCl	110.53900		chebi:18721		cas	57090-45-6;	;reaxys	2202928;	;formula	C3H7ClO2
chebi:91598				2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one		C19H21NO2	C1CC2=CC=CC=C2C(=O)C1CNCCC3=CC=C(C=C3)O	PZZOEXPDTYIBPI-UHFFFAOYSA-N	295.376	InChI=1S/C19H21NO2/c21-17-9-5-14(6-10-17)11-12-20-13-16-8-7-15-3-1-2-4-18(15)19(16)22/h1-6,9-10,16,20-21H,7-8,11-13H2				lincs	LSM-1404;	;formula	C19H21NO2
chebi:101079				(2S,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		InChI=1S/C24H23FN2O2/c25-20-8-4-7-19(13-20)24(29)27-21(14-26)23(22(27)15-28)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h4-5,7-13,21-23,28H,1-3,6,15H2/t21-,22+,23+/m1/s1	C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@@H]3C#N)C(=O)C4=CC(=CC=C4)F)CO	C24H23FN2O2	390.451	BSEGMNXKWUIHHS-VJBWXMMDSA-N				lincs	LSM-12451;	;formula	C24H23FN2O2
chebi:62110				17-hydroxyprogesterone 3-O-(carboxymethyl)oxime		C23H33NO5	InChI=1S/C23H33NO5/c1-14(25)23(28)11-8-19-17-5-4-15-12-16(24-29-13-20(26)27)6-9-21(15,2)18(17)7-10-22(19,23)3/h12,17-19,28H,4-11,13H2,1-3H3,(H,26,27)/t17-,18+,19+,21+,22+,23+/m1/s1	progesterone-17-ol-3-CMO	NMRMMCZURGCYED-JZTHCNPZSA-N	{[(17-hydroxy-20-oxopregn-4-en-3-ylidene)amino]oxy}acetic acid	[H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O)=NOCC(O)=O	403.51180	P4-3-CMO-17-ol	progesterone-17-ol-3-carboxymethyloxime		chebi:36816	chebi:36885	chebi:25384		reaxys	2188864;	;formula	C23H33NO5;	;pmid	18791859
chebi:31139				6-(2-Hydroxyethyl)-5,6-dihydrosanguinarine		377.391	C22H19NO5	InChI=1S/C22H19NO5/c1-23-16(6-7-24)20-13(4-5-17-22(20)28-11-25-17)14-3-2-12-8-18-19(27-10-26-18)9-15(12)21(14)23/h2-5,8-9,16,24H,6-7,10-11H2,1H3	CN1C(CCO)c2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12	GSEHWAORUDPHTL-UHFFFAOYSA-N	6-(2-Hydroxyethyl)-5,6-dihydrosanguinarine				kegg	C12198;	;formula	C22H19NO5
chebi:59276				D-quinovosamine		163.17170	6-Desoxy-D-glucosamine	2-Amino-2,6-dideoxy-D-glucose	TVTGZVYLUHVBAJ-IVMDWMLBSA-N	C[C@H]1OC(O)[C@H](N)[C@@H](O)[C@@H]1O	InChI=1S/C6H13NO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3-,4-,5-,6?/m1/s1	C6H13NO4	2-amino-2,6-dideoxy-D-glucopyranose				cas	6018-53-7;	;kegg	C15479;	;pmid	4987870	8495438;	;formula	C6H13NO4;	;reaxys	2411374
chebi:14648				NMN(+)		DAYLJWODMCOQEW-TURQNECASA-O	InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1	3-carbamoyl-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium	NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	C11H16N2O8P	335.22718				beilstein	4158043;	;formula	C11H16N2O8P
chebi:96664				N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		NJKSHKHIQBEBBM-MRJKTFCFSA-N	InChI=1S/C30H39N3O7S/c1-22-18-33(23(2)21-34)41(36,37)29-12-9-25(6-5-24-7-10-26(38-4)11-8-24)17-27(29)40-28(22)19-31(3)30(35)20-32-13-15-39-16-14-32/h7-12,17,22-23,28,34H,13-16,18-21H2,1-4H3/t22-,23-,28+/m1/s1	585.714	C30H39N3O7S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)CN4CCOCC4)[C@H](C)CO				lincs	LSM-8043;	;formula	C30H39N3O7S
chebi:71661				anthocyanidin 3-glucoside 5-[(6-O-4-hydroxycinnamoyl)glucoside]		OC[C@H]1OC(Oc2cc3c(OC4O[C@H](COC(=O)\\C=C\\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O	C36H35O17R2		chebi:22569		pmid	9881162	9363752;	;formula	C36H35O17R2
chebi:123208				LSM-34650		InChI=1S/C26H24N4O2S/c1-18-5-7-19(8-6-18)16-23-25(31)28-21-17-20(9-10-22(21)33-23)26(32)30-14-12-29(13-15-30)24-4-2-3-11-27-24/h2-11,16-17H,12-15H2,1H3,(H,28,31)	456.561	CC1=CC=C(C=C1)C=C2C(=O)NC3=C(S2)C=CC(=C3)C(=O)N4CCN(CC4)C5=CC=CC=N5	UDSNFGLUSKDPJU-UHFFFAOYSA-N	C26H24N4O2S				lincs	LSM-34650;	;formula	C26H24N4O2S
chebi:109068				7,9-dimethyl-2-(phenylmethylthio)-1H-pyrido[2,3]thieno[2,4-b]pyrimidin-4-one		C18H15N3OS2	InChI=1S/C18H15N3OS2/c1-10-8-11(2)19-17-13(10)14-15(24-17)16(22)21-18(20-14)23-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,20,21,22)	353.464	CC1=CC(=NC2=C1C3=C(S2)C(=O)N=C(N3)SCC4=CC=CC=C4)C	MKHGNZQMAWYBRF-UHFFFAOYSA-N				lincs	LSM-20466;	;formula	C18H15N3OS2
chebi:96415				(2S)-2-[(4S,5S)-8-(1-cyclopentenyl)-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C26H35N3O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO	InChI=1S/C26H35N3O4S/c1-19-15-29(20(2)18-30)34(31,32)26-12-11-22(21-8-4-5-9-21)14-24(26)33-25(19)17-28(3)16-23-10-6-7-13-27-23/h6-8,10-14,19-20,25,30H,4-5,9,15-18H2,1-3H3/t19-,20-,25+/m0/s1	UEIRNIQKIBOUIF-ZYLNGJIFSA-N	485.641				lincs	LSM-7794;	;formula	C26H35N3O4S
chebi:66868				carboxyspermidine		PUDIBYZCMYMCQI-ZETCQYMHSA-N	2-Amino-4-[(4-aminobutyl)amino]-butanoic acid	NCCCNCCC[C@H](N)C(O)=O	(2S)-2-azanyl-5-(3-azanylpropylamino)pentanoic acid	189.25540	(2S)-2-amino-5-[(3-aminopropyl)amino]pentanoic acid	InChI=1S/C8H19N3O2/c9-4-2-6-11-5-1-3-7(10)8(12)13/h7,11H,1-6,9-10H2,(H,12,13)/t7-/m0/s1	C8H19N3O2		chebi:8382		kegg	C18172;	;pmid	19196710;	;formula	C8H19N3O2
chebi:93424				LSM-3822		C18H15N7O	InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)	C1=CC=C(C=C1)CCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5	345.359	UTLPKQYUXOEJIL-UHFFFAOYSA-N				lincs	LSM-3822;	;formula	C18H15N7O
chebi:125675				2-(5-methyl-1H-indol-3-yl)ethanamine		InChI=1S/C11H14N2/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3	PYOUAIQXJALPKW-UHFFFAOYSA-N	174.243	C11H14N2	CC1=CC2=C(C=C1)NC=C2CCN				lincs	LSM-37242;	;formula	C11H14N2
chebi:82529				Ripazepam		YFHYNLHGFKXAIQ-UHFFFAOYSA-N	C15H16N4O	InChI=1S/C15H16N4O/c1-3-19-15-13(10(2)18-19)17-12(20)9-16-14(15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,20)	CCn1nc(C)c2NC(=O)CN=C(c12)c1ccccc1	268.31370				cas	26308-28-1;	;kegg	D05733	C19518;	;formula	C15H16N4O
chebi:8188				Physovenine		LXTKNVLLWOLCOV-JSGCOSHPSA-N	262.305	Physovenine	C14H18N2O3	CNC(=O)Oc1ccc2N(C)[C@H]3OCC[C@@]3(C)c2c1	InChI=1S/C14H18N2O3/c1-14-6-7-18-12(14)16(3)11-5-4-9(8-10(11)14)19-13(17)15-2/h4-5,8,12H,6-7H2,1-3H3,(H,15,17)/t12-,14-/m0/s1				cas	6091-05-0;	;kegg	C09232;	;knapsack	C00001758;	;formula	C14H18N2O3
chebi:99013				N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-methoxy-1-oxoethyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		382.839	COCC(=O)N[C@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NCC2=CC=C(C=C2)Cl	C18H23ClN2O5	XHJSWNOOJCOHJI-PMPSAXMXSA-N	InChI=1S/C18H23ClN2O5/c1-25-11-18(24)21-15-7-6-14(26-16(15)10-22)8-17(23)20-9-12-2-4-13(19)5-3-12/h2-7,14-16,22H,8-11H2,1H3,(H,20,23)(H,21,24)/t14-,15+,16+/m1/s1				lincs	LSM-10392;	;formula	C18H23ClN2O5
chebi:79679				2,2-dimethyl-3-(4-methoxyphenyl)-4-ethyl-7-hydroxy-2H-1-benzopyran-8-methanol diacetate		424.48620	[7-(acetyloxy)-4-ethyl-3-(4-methoxyphenyl)-2,2-dimethyl-2H-1-benzopyran-8-yl]methyl acetate	InChI=1S/C25H28O6/c1-7-19-20-12-13-22(30-16(3)27)21(14-29-15(2)26)24(20)31-25(4,5)23(19)17-8-10-18(28-6)11-9-17/h8-13H,7,14H2,1-6H3	CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2c(COC(C)=O)c(OC(C)=O)ccc12	KHVACRWDPPJMQC-UHFFFAOYSA-N	C25H28O6		chebi:47622	chebi:25235		kegg	C15161;	;formula	C25H28O6
chebi:87666				rosanilin free base		4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline	301.386	CI Solvent Red 41	C20H19N3	CI Basic Violet 41, free base	C=1C(=CC=C(C1)N)C(=C2C=CC(=N)C=C2)C=3C=C(C(=CC3)N)C	WVYMEHMNEMRCEL-SFVWPUANSA-N	InChI=1S/C20H19N3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,21H,22-23H2,1H3/b20-14-,21-17?	4-((4-Aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl)-2-methylbenzenamine	C.I. Solvent Red 41	Fuchsine Base	C.I. Basic Violet 14, free base	Rosaniline base	Magenta base	CI 42510B		chebi:24783		cas	3248-93-9;	;wikipedia	Fuchsine;	;reaxys	2814815;	;formula	C20H19N3
chebi:104604				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		579.754	InChI=1S/C28H45N5O6S/c1-20-15-33(21(2)18-34)28(35)24-14-23(30(4)5)11-12-25(24)39-22(3)10-8-9-13-38-26(20)16-32(7)40(36,37)27-17-31(6)19-29-27/h11-12,14,17,19-22,26,34H,8-10,13,15-16,18H2,1-7H3/t20-,21-,22+,26+/m0/s1	UJYZNBPSVBHVBP-BTKWVRSESA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C	C28H45N5O6S		chebi:24995		lincs	LSM-15967;	;formula	C28H45N5O6S
chebi:9985				vincamine		Methyl vincaminate	InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1	[H][C@]12N3CCC[C@@]1(CC)C[C@](O)(C(=O)OC)n1c2c(CC3)c2ccccc12	methyl 14beta-hydroxy-14,15-dihydro-3alpha,16alpha-eburnamenine-14alpha-carboxylate	C21H26N2O3	354.44282	Vincamidol	Vincamine	(+)-Vincamine	RXPRRQLKFXBCSJ-GIVPXCGWSA-N	Pervincamine		chebi:38481	chebi:25248	chebi:73080		beilstein	52767;	;lincs	LSM-2907;	;kegg	C09251	D08677;	;formula	C21H26N2O3;	;cas	1617-90-9;	;knapsack	C00001782
chebi:102370				LSM-13721		QELHGDMSGADVOM-BXOOBUKZSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)[C@@H](C)CO	InChI=1S/C31H36N2O5/c1-21-16-33(22(2)19-34)30(35)28-14-7-6-13-27(28)26-12-5-4-10-25(26)20-38-29(21)18-32(3)17-23-9-8-11-24(15-23)31(36)37/h4-15,21-22,29,34H,16-20H2,1-3H3,(H,36,37)/t21-,22+,29+/m1/s1	516.629	C31H36N2O5		chebi:22723		lincs	LSM-13721;	;formula	C31H36N2O5
chebi:97732				1-(2-methoxyphenyl)-3-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C	484.589	C26H36N4O5	MQWQDAVBIBJDRV-NXMSCROESA-N	InChI=1S/C26H36N4O5/c1-17-14-29(3)18(2)16-35-22-12-11-19(13-20(22)25(31)30(4)15-24(17)34-6)27-26(32)28-21-9-7-8-10-23(21)33-5/h7-13,17-18,24H,14-16H2,1-6H3,(H2,27,28,32)/t17-,18+,24-/m1/s1		chebi:24995		lincs	LSM-9111;	;formula	C26H36N4O5
chebi:29803				dinitrogen tetraoxide		N2O4	[O-][N+](=O)[N+]([O-])=O	92.01100	InChI=1S/N2O4/c3-1(4)2(5)6	Distickstofftetroxid	[N(NO2)O2]	WFPZPJSADLPSON-UHFFFAOYSA-N	bis(dioxidonitrogen)(N--N)	O2NNO2	nitrogen tetroxide	dinitrogen tetroxide				cas	10544-72-6;	;gmelin	2249;	;formula	N2O4;	;molbase	940
chebi:58253				(S)-norcoclaurinium(1+)		(S)-norcoclaurinium cation	Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1	272.31900	(S)-norcoclaurine	WZRCQWQRFZITDX-AWEZNQCLSA-O	InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1/t14-/m0/s1	(S)-norcoclaurinium	C16H18NO3	(1S)-6,7-dihydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinolinium				formula	C16H18NO3
chebi:47326				3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLIC ACID		InChI=1S/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)	3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLIC ACID	302.10960	KNBSYZNKEAWABY-UHFFFAOYSA-N	[H]OC(=O)c1n([H])c2c([H])c(Cl)c([H])c(Cl)c2c1C([H])([H])C([H])([H])C(=O)O[H]	C12H9Cl2NO4	3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid		chebi:46867		pdbechem	CLI;	;lincs	LSM-3330;	;formula	C12H9Cl2NO4
chebi:126492				LSM-38056		ZJDDJVCOZFKVQY-UOOXCUFBSA-N	CN1CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC	InChI=1S/C29H35N3O5/c1-31-14-13-23-10-12-26(35-3)27(37-23)19-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23+,26+,27+/m0/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-38056;	;formula	C29H35N3O5
chebi:7951				Pelargonin		595.527	Pelargonidin 3,5-di-beta-D-glucoside	C27H31O15	SLCKJKWFULXZBD-ZOTFFYTFSA-O	InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1	OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	Pelargonin		chebi:71583		cas	17334-58-6;	;kegg	C08725;	;knapsack	C00002387;	;formula	C27H31O15
chebi:35260		chebi:41220	chebi:33075	chebi:34570		1-benzofuran		benzo[b]furan	BENZOFURAN	coumaron	118.13260	InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H	C8H6O	cumarone	IANQTJSKSUMEQM-UHFFFAOYSA-N	c1cc2ccccc2o1	coumarone	1-benzofuran	Benzofuran		chebi:36790		wikipedia	1-benzofuran;	;beilstein	107704;	;lincs	LSM-36964;	;kegg	C14512;	;hmdb	HMDB32929;	;gmelin	260881;	;formula	118.13260	C8H6O;	;cas	271-89-6;	;drugbank	DB04179;	;reaxys	107704;	;pdbechem	BZF
chebi:66930				4-(4-nitrophenylazo)resorcinol		p-Nitrobenzeneazoresorcinol	4-[(E)-(4-nitrophenyl)diazenyl]benzene-1,3-diol	NGPGYVQZGRJHFJ-BUHFOSPRSA-N	InChI=1S/C12H9N3O4/c16-10-5-6-11(12(17)7-10)14-13-8-1-3-9(4-2-8)15(18)19/h1-7,16-17H/b14-13+	2,4-Dihydroxy-4'-nitroazobenzene	p-nitro-4-azoresorcin	259.21760	Oc1ccc(c(O)c1)\\N=N\\c1ccc(cc1)[N+]([O-])=O	C12H9N3O4	4-(p-Nitrophenylazo)resorcinol	4-(2-(4-nitrophenyl)diazenyl)-1,3-benzenediol	4-((4-Nitrophenyl)azo)-1,3-benzenediol	1,3-dihydroxy-4-(4-nitrophenylazo)benzene	p-Nitrophenylazoresorcinol				cas	74-39-5;	;pmid	20004058	1650428;	;formula	C12H9N3O4;	;reaxys	674709
chebi:46944				cyclobutenone		cyclobutenones		chebi:36132		
chebi:89638				1,3-Octadiene		1,3-Octadiene, trans	Octadiene [UN2309] [Flammable liquid]	QTYUSOHYEPOHLV-FNORWQNLSA-N	1,3-Octadiene, E	(E)-1,3-Octadiene	110.197	CCCC/C=C/C=C	InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7H,1,4,6,8H2,2H3/b7-5+	(3E)-octa-1,3-diene	Octadiene	C8H14	(3E)-1,3-Octadiene				cas	1002-33-1;	;hmdb	HMDB40966;	;pmid	24421258;	;formula	C8H14
chebi:64203				methiothepin		metitepina	1-methyl-4-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine	(+-)-10-(4-Methylpiperazinyl)-8-(methylthio)-10,11-dihydrodibenzo(b,f)thiepin	CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1	(+-)-1-(10,11-Dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methylpiperazine	metitepine	1-(10,11-Dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methylpiperazine	1-methyl-4-[8-(methylthio)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine	RLJFTICUTYVZDG-UHFFFAOYSA-N	C20H24N2S2	(+-)-8-Methylthio-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin	Methiothepine	metitepinum	356.54800	InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3		chebi:35683		wikipedia	Metitepine;	;lincs	LSM-4320;	;formula	C20H24N2S2;	;cas	20229-30-5;	;patent	US4444778	NL6608618	US3379729	US6331536;	;reaxys	626221;	;pmid	20547148	21964383	19995401	19837141	18996971	20233210	20331882	20171242	21403818	21514998	21062995
chebi:92932				N-[4-[1-(acetylhydrazinylidene)ethyl]phenyl]cyclopropanecarboxamide		CC(=NNC(=O)C)C1=CC=C(C=C1)NC(=O)C2CC2	GDOSRNDUIMOPBJ-UHFFFAOYSA-N	InChI=1S/C14H17N3O2/c1-9(16-17-10(2)18)11-5-7-13(8-6-11)15-14(19)12-3-4-12/h5-8,12H,3-4H2,1-2H3,(H,15,19)(H,17,18)	C14H17N3O2	259.304		chebi:13248		lincs	LSM-3181;	;formula	C14H17N3O2
chebi:113138				1-[(2,3-dimethyl-4-imidazolyl)methyl]-N-[4-(2-furanyl)phenyl]-3-piperidinecarboxamide		DGDWQPIGZFEVLM-UHFFFAOYSA-N	C22H26N4O2	InChI=1S/C22H26N4O2/c1-16-23-13-20(25(16)2)15-26-11-3-5-18(14-26)22(27)24-19-9-7-17(8-10-19)21-6-4-12-28-21/h4,6-10,12-13,18H,3,5,11,14-15H2,1-2H3,(H,24,27)	378.468	CC1=NC=C(N1C)CN2CCCC(C2)C(=O)NC3=CC=C(C=C3)C4=CC=CO4		chebi:13248		lincs	LSM-24549;	;formula	C22H26N4O2
chebi:74718				3,6-diaminoacridine monohydrochloride		245.70700	3,6-diaminoacridine HCl	Cl.Nc1ccc2cc3ccc(N)cc3nc2c1	proflavine HCl	3,6-diaminoacridine.HCl	proflavine hydrochloride	acridine-3,6-diamine hydrochloride	InChI=1S/C13H11N3.ClH/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;/h1-7H,14-15H2;1H	3,6-diaminoacridinium chloride	proflavine monohydrochloride	C13H12ClN3	PBBGTVBGXBUVLT-UHFFFAOYSA-N	proflavine.HCl				cas	952-23-8;	;reaxys	4023620;	;formula	C13H12ClN3;	;pmid	7009393
chebi:29409				hydridosulfidodioxygen(.)		[H]OO[S]	65.07274	VKTIJJLUDKRQCI-UHFFFAOYSA-N	hydrido-1kappaH-sulfido-2kappaS-dioxygen(.)	HOOS(.)	InChI=1S/HO2S/c1-2-3/h1H	hydroperoxysulfanyl	HO2S	hydridosulfidodioxygen(.)				gmelin	1123426;	;formula	HO2S
chebi:130008				4-[[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(=O)O	C38H47F3N4O7	MCLYKCAHKFGNAQ-FXRKCPOXSA-N	InChI=1S/C38H47F3N4O7/c1-24-20-45(25(2)23-46)35(47)32-19-31(43-37(50)42-30-14-12-29(13-15-30)38(39,40)41)16-17-33(32)52-26(3)7-5-6-18-51-34(24)22-44(4)21-27-8-10-28(11-9-27)36(48)49/h8-17,19,24-26,34,46H,5-7,18,20-23H2,1-4H3,(H,48,49)(H2,42,43,50)/t24-,25-,26-,34+/m1/s1	728.799		chebi:24995		lincs	LSM-41559;	;formula	C38H47F3N4O7
chebi:123091				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		InChI=1S/C25H30N2O7/c1-31-14-24(30)27-16-5-8-21-19(9-16)20-10-18(33-22(13-28)25(20)34-21)11-23(29)26-12-15-3-6-17(32-2)7-4-15/h3-9,18,20,22,25,28H,10-14H2,1-2H3,(H,26,29)(H,27,30)/t18-,20-,22-,25+/m0/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC	470.516	GQOLZDUAMZVUJK-XZFMWLAQSA-N	C25H30N2O7				lincs	LSM-34534;	;formula	C25H30N2O7
chebi:84696				alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:1(15Z))		(15Z)-N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC	FZLJBZZCTNZGFA-ONMSRFGWSA-N	Gb3(d18:1/24:1)	1134.51920	C60H111NO18	InChI=1S/C60H111NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)51(69)56(46(40-63)76-58)79-60-55(73)52(70)57(47(41-64)77-60)78-59-53(71)50(68)49(67)45(39-62)75-59/h17-18,35,37,43-47,49-60,62-65,67-73H,3-16,19-34,36,38-42H2,1-2H3,(H,61,66)/b18-17-,37-35+/t43-,44+,45+,46+,47+,49-,50-,51+,52+,53+,54+,55+,56+,57-,58+,59+,60-/m0/s1		chebi:36508		formula	C60H111NO18;	;lipid_maps_instance	LMSP0502AA07
chebi:4510				Diclofop methyl		341.186	C16H14Cl2O4	InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3	COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1	BACHBFVBHLGWSL-UHFFFAOYSA-N	Diclofop methyl		chebi:35618		cas	51338-27-3;	;kegg	C11021;	;formula	C16H14Cl2O4
chebi:116281				N-[1-[2-(1-piperidinyl)ethyl]-2-benzimidazolyl]-1-thiophen-2-ylmethanimine		SIHXQHBGFVHAIS-UHFFFAOYSA-N	C19H22N4S	C1CCN(CC1)CCN2C3=CC=CC=C3N=C2N=CC4=CC=CS4	InChI=1S/C19H22N4S/c1-4-10-22(11-5-1)12-13-23-18-9-3-2-8-17(18)21-19(23)20-15-16-7-6-14-24-16/h2-3,6-9,14-15H,1,4-5,10-13H2	338.472				lincs	LSM-27736;	;formula	C19H22N4S
chebi:86665				lignin cw compound-1005		UUDDSIGGMIPHHJ-SFQUDFHCSA-N	C32H32O11	CC(=O)OCC(C(C=1C=CC(=C(C1)OC)OC(C)=O)OC(\\C=C\\C2=CC=C(C=C2)OC(C)=O)=O)OC3=CC=CC=C3OC	InChI=1S/C32H32O11/c1-20(33)39-19-30(42-27-9-7-6-8-26(27)37-4)32(24-13-16-28(41-22(3)35)29(18-24)38-5)43-31(36)17-12-23-10-14-25(15-11-23)40-21(2)34/h6-18,30,32H,19H2,1-5H3/b17-12+	592.194461844				formula	C32H32O11
chebi:123757				N-[(3S,9S,10R)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C35H50N4O6	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h13-18,20,24-26,28,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26+,32-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4	LKIIRWUIYHEPDR-UOJGMACNSA-N	622.796		chebi:24995		lincs	LSM-35199;	;formula	C35H50N4O6
chebi:103375				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		596.759	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24+,25+,30+/m1/s1	JZEVKSWSVNZKOH-DUXAABNJSA-N	C33H48N4O6	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14719;	;formula	C33H48N4O6
chebi:130656				N-[(2S,3R)-2-[[(3,5-dimethyl-4-isoxazolyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide		C29H33N5O7S2	InChI=1S/C29H33N5O7S2/c1-16-13-34(17(2)15-35)29(37)20-9-8-11-22(30-27(36)28-31-21-10-6-7-12-24(21)42-28)25(20)40-23(16)14-33(5)43(38,39)26-18(3)32-41-19(26)4/h6-12,16-17,23,35H,13-15H2,1-5H3,(H,30,36)/t16-,17+,23-/m1/s1	BISFDMSYVJMUON-SAHWJRBASA-N	627.735	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC4=CC=CC=C4S3)O[C@@H]1CN(C)S(=O)(=O)C5=C(ON=C5C)C)[C@@H](C)CO				lincs	LSM-42205;	;formula	C29H33N5O7S2
chebi:72385				lysophosphatidylethanolamine zwitterion 16:1		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	LPE 16:1	lysophosphatidylethanolamine (16:1)	LPE(16:1)	C21H41NO7P	450.5287		chebi:67274		formula	C21H41NO7P
chebi:75937				monooleoylglycerol		oleoylglycerol	mono-(9Z)-octadecenoylglycerol	C21H40O4	356.29264040000004	OCC(CO[*])O[*]	MG[18:1(omega-9)]	(9Z)-octadecenoylglycerol		chebi:87256		formula	C21H40O4
chebi:57832				1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol(1-)		598.48540	1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol anion	C22H32NO18R2	1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol anions	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O	1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol		chebi:21619	chebi:35757		formula	C22H32NO18R2
chebi:95611				3-(4-tert-butylphenyl)-1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(C)(C)C)N=N2)[C@H](C)CO	514.661	APMQHRQBDHMONS-YOSAUDMPSA-N	InChI=1S/C27H42N6O4/c1-19-14-33(20(2)17-34)25(35)8-7-13-32-15-23(29-30-32)18-37-24(19)16-31(6)26(36)28-22-11-9-21(10-12-22)27(3,4)5/h9-12,15,19-20,24,34H,7-8,13-14,16-18H2,1-6H3,(H,28,36)/t19-,20-,24-/m1/s1	C27H42N6O4		chebi:24995		lincs	LSM-6990;	;formula	C27H42N6O4
chebi:107641				7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione		InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3	QCIARNIKNKKHFH-UHFFFAOYSA-N	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCl	242.663	C9H11ClN4O2				lincs	LSM-19003;	;formula	C9H11ClN4O2
chebi:113823				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methylbenzenesulfonamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	JBHIQUJYWNKFSD-OREGWCPLSA-N	552.687	C29H36N4O5S	InChI=1S/C29H36N4O5S/c1-20-8-10-24(11-9-20)39(36,37)31-26-7-5-6-25-28(26)38-27(18-32(4)17-23-12-14-30-15-13-23)21(2)16-33(29(25)35)22(3)19-34/h5-15,21-22,27,31,34H,16-19H2,1-4H3/t21-,22+,27+/m0/s1		chebi:35358		lincs	LSM-25255;	;formula	C29H36N4O5S
chebi:36269				dimolybdate(2-)		mu-oxido-bis(trioxidomolybdate)(2-)	Mo2O7(2-)	[O-][Mo](=O)(=O)O[Mo]([O-])(=O)=O	mu-oxo-hexaoxodimolybdate(VI)	[Mo2O7](2-)	Mo2O7	mu-oxo-hexaoxodimolybdate(2-)	InChI=1S/2Mo.7O/q;;;;;;;2*-1	303.87580	APHWKGWBFHQXIT-UHFFFAOYSA-N				gmelin	27028;	;formula	Mo2O7
chebi:77676				1-palmityl-2-acetyl-3-linoleoyl-sn-glycerol		(2R)-2-acetoxy-3-(hexadecyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate	VZIVVVUWMAYTQX-LTIPFYSGSA-N	CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)OC(C)=O	C39H72O5	620.98600	1-hexadecyl-2-acetyl-3-linoleoyl-sn-glycerol	InChI=1S/C39H72O5/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-39(41)43-36-38(44-37(3)40)35-42-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h12,14,18,20,38H,4-11,13,15-17,19,21-36H2,1-3H3/b14-12-,20-18-/t38-/m1/s1	1-O-hexadecyl-2-acetyl-3-(9Z,12Z)-octadecadienoyl-sn-glycerol		chebi:17473		formula	C39H72O5
chebi:38847				perfluoroheptane		C7F16	LGUZHRODIJCVOC-UHFFFAOYSA-N	perfluoroheptane	perfluoro-n-heptane	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	InChI=1S/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23	hexadecafluoroheptane	1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane	388.04940				beilstein	1716335;	;cas	335-57-9;	;gmelin	275957;	;formula	C7F16
chebi:61806				alpha-D-Glcp-(1->3)-alpha-L-Rhap		alpha-D-Glc-(1->3)-alpha-L-Rha	alpha-D-glucosyl-(1->3)-alpha-L-rhamnose	3-O-alpha-D-glucopyranosyl-alpha-L-rhamnopyranose	C12H22O10	326.29710	C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	InChI=1S/C12H22O10/c1-3-5(14)10(9(18)11(19)20-3)22-12-8(17)7(16)6(15)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6+,7-,8+,9+,10+,11+,12+/m0/s1	QOVCLNNAYZUHEK-VUXNLZLLSA-N	6-deoxy-3-O-alpha-D-glucopyranosyl-alpha-L-mannopyranose	alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranose				reaxys	6065186;	;formula	C12H22O10;	;pmid	19451241
chebi:86200				1-[(7Z,10Z,13Z,16Z)-docosatetraenoyl]-2-octadecanoyl-sn-glycero-3-phosphocholine		1-Adrenoyl-2-stearoyl-sn-glycero-3-phosphocholine	838.18800	GPCho(22:4w6/18:0)	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C	C48H88NO8P	PC(22:4(7Z,10Z,13Z,16Z)/18:0)	Phosphatidylcholine(22:4n6/18:0)	GPCho(22:4n6/18:0)	PC(22:4n6/18:0)	YVFBVKJWPMCQQG-NRICRUJBSA-N	PC(22:4w6/18:0)	Phosphatidylcholine(22:4w6/18:0)	(2R)-3-{[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy}-2-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,28,30,46H,6-13,15,17-19,21,23,26-27,29,31-45H2,1-5H3/b16-14-,22-20-,25-24-,30-28-/t46-/m1/s1		chebi:66862		hmdb	HMDB08628;	;formula	C48H88NO8P;	;lipid_maps_instance	LMGP01012077
chebi:113356				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide		InChI=1S/C23H35N5O5S/c1-17-8-5-6-9-22(17)34(31,32)26(4)14-21-18(2)12-28(19(3)15-29)23(30)10-7-11-27-13-20(16-33-21)24-25-27/h5-6,8-9,13,18-19,21,29H,7,10-12,14-16H2,1-4H3/t18-,19+,21-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)N=N2)[C@H](C)CO	C23H35N5O5S	BGKHIKCFNCIYGU-ZVDOUQERSA-N	493.621		chebi:24995		lincs	LSM-24767;	;formula	C23H35N5O5S
chebi:120057				5-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)-4-thieno[2,3-d][1,3]oxazinone		379.431	InChI=1S/C21H17NO4S/c1-12-4-6-13(7-5-12)19-22-20-18(21(23)26-19)15(11-27-20)14-8-9-16(24-2)17(10-14)25-3/h4-11H,1-3H3	CC1=CC=C(C=C1)C2=NC3=C(C(=CS3)C4=CC(=C(C=C4)OC)OC)C(=O)O2	GVDZSWDAOUSYSV-UHFFFAOYSA-N	C21H17NO4S		chebi:51681		lincs	LSM-31500;	;formula	C21H17NO4S
chebi:66362				Vitex norditerpenoid 1		290.44030	C19H30O2	InChI=1S/C19H30O2/c1-14-6-7-16-17(2,3)10-5-11-18(16,4)19(14)12-8-15(21-19)9-13-20/h9,13-14,16H,5-8,10-12H2,1-4H3/b15-9+/t14-,16+,18+,19-/m1/s1	NUOORXQOTIGTCT-ZREGWRRISA-N	(2E)-2-[(4aS,7R,8R,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-ylidene]acetaldehyde	[H][C@@]12CC[C@@H](C)[C@]3(CC\\C(O3)=C/C=O)[C@@]1(C)CCCC2(C)C				pmid	15577254;	;formula	C19H30O2
chebi:77320				musk xylene		XMWRWTSZNLOZFN-UHFFFAOYSA-N	2,4,6-Trinitro-5-tert-butyl-m-xylene	1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene	297.26400	2,4,6-Trinitro-3,5-dimethyl-1-tert-butylbenzene	C12H15N3O6	5-tert-Butyl-2,4,6-trinitroxylene	1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4,6-trinitrobenzene	Cc1c(c(C)c(c(c1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O)[N+]([O-])=O	2,4,6-Trinitro-1,3-dimethyl-5-tert-butylbenzene	InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3	Xylene musk				wikipedia	Musk_xylene;	;kegg	C19462;	;formula	C12H15N3O6;	;cas	81-15-2;	;pmid	23614546	23451522;	;reaxys	2015910
chebi:103230				1-(3-chlorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		WJKSFTDVZIMVMK-ZMPRRUGASA-N	InChI=1S/C24H31ClN4O4/c1-15-12-26-16(2)14-33-21-9-8-19(11-20(21)23(30)29(3)13-22(15)32-4)28-24(31)27-18-7-5-6-17(25)10-18/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22-/m1/s1	474.981	C24H31ClN4O4	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-14574;	;formula	C24H31ClN4O4
chebi:108819				1-[[(2S,3S)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C31H40F3N5O5/c1-19-16-39(20(2)18-40)28(41)24-10-7-11-25(37-29(42)35-22-8-5-4-6-9-22)27(24)44-26(19)17-38(3)30(43)36-23-14-12-21(13-15-23)31(32,33)34/h7,10-15,19-20,22,26,40H,4-6,8-9,16-18H2,1-3H3,(H,36,43)(H2,35,37,42)/t19-,20+,26+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	DYMIOMKCTZAAFH-OUDXUNEISA-N	619.676	C31H40F3N5O5				lincs	LSM-20218;	;formula	C31H40F3N5O5
chebi:65174				beta-D-Galp3S-(1->4)-beta-D-GlcpNAc6S		C14H25NO17S2	CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H]1O	2-acetamido-2-deoxy-6-O-sulfo-4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranose	3-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose	(3S)Galb1-4(6S)GlcNAcb	(3S)Galbeta1-4(6S)GlcNAcbeta	InChI=1S/C14H25NO17S2/c1-4(17)15-7-9(19)11(6(29-13(7)21)3-28-33(22,23)24)31-14-10(20)12(32-34(25,26)27)8(18)5(2-16)30-14/h5-14,16,18-21H,2-3H2,1H3,(H,15,17)(H,22,23,24)(H,25,26,27)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+/m1/s1	beta-D-Gal3S-(1->4)-beta-D-GlcNAc6S	[3OSO3]Galbeta1-4[6OSO3]GlcNAcbeta	FOUHAUPTKKWVDL-ZPXFZQJSSA-N	3-O-sulfo-beta-D-galactosyl-(1->4)-6-O-sulfo-N-acetyl-beta-D-glucosamine	543.47500		chebi:37909		pmid	19443021	25568069;	;formula	C14H25NO17S2
chebi:124637				1-(4-fluorophenyl)-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		PTVJBQHWSNOHDS-CKJXQJPGSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	InChI=1S/C24H31FN4O6S/c1-15-12-29(16(2)14-30)23(31)19-6-5-7-20(22(19)35-21(15)13-28(3)36(4,33)34)27-24(32)26-18-10-8-17(25)9-11-18/h5-11,15-16,21,30H,12-14H2,1-4H3,(H2,26,27,32)/t15-,16-,21+/m0/s1	C24H31FN4O6S	522.592				lincs	LSM-36079;	;formula	C24H31FN4O6S
chebi:67543				Verrucamide C		C67H112N14O18	ICVVLVATMXICEO-YHCMIVHTSA-N	CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](CO)N(C)C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](C)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](NC(=O)[C@H](CO)NC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C	InChI=1S/C67H112N14O18/c1-22-38(12)53-59(91)70-43(31-82)57(89)73-51(36(8)9)65(97)77(17)44(28-42-26-24-23-25-27-42)58(90)69-30-47(87)72-49(34(4)5)66(98)80(20)54(40(14)84)61(93)75-52(37(10)11)67(99)81(21)55(41(15)85)60(92)74-50(35(6)7)63(95)76(16)39(13)56(88)68-29-46(86)71-48(33(2)3)64(96)78(18)45(32-83)62(94)79(53)19/h23-27,33-41,43-45,48-55,82-85H,22,28-32H2,1-21H3,(H,68,88)(H,69,90)(H,70,91)(H,71,86)(H,72,87)(H,73,89)(H,74,92)(H,75,93)/t38-,39+,40+,41+,43-,44+,45-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1	1401.68920		chebi:16670		pmid	21539317;	;formula	C67H112N14O18
chebi:93057				2-[[1-[(3-fluorophenyl)methyl]-3-indolyl]sulfonyl]-N-(5-methyl-3-isoxazolyl)acetamide		C21H18FN3O4S	CC1=CC(=NO1)NC(=O)CS(=O)(=O)C2=CN(C3=CC=CC=C32)CC4=CC(=CC=C4)F	QLDCDVFJMSTHDM-UHFFFAOYSA-N	427.451	InChI=1S/C21H18FN3O4S/c1-14-9-20(24-29-14)23-21(26)13-30(27,28)19-12-25(18-8-3-2-7-17(18)19)11-15-5-4-6-16(22)10-15/h2-10,12H,11,13H2,1H3,(H,23,24,26)				lincs	LSM-3343;	;formula	C21H18FN3O4S
chebi:122635				1-(3,5-dimethyl-4-isoxazolyl)-3-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		473.566	TWDPSDBESUIWDD-WIEQDCTASA-N	C24H35N5O5	InChI=1S/C24H35N5O5/c1-14-11-28(5)15(2)13-33-20-9-8-18(10-19(20)23(30)29(6)12-21(14)32-7)25-24(31)26-22-16(3)27-34-17(22)4/h8-10,14-15,21H,11-13H2,1-7H3,(H2,25,26,31)/t14-,15+,21+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-34078;	;formula	C24H35N5O5
chebi:115841				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C26H40N4O6/c1-6-24(31)27-20-7-8-21-22(13-20)36-17-19(3)30(25(32)16-29-9-11-35-12-10-29)14-18(2)23(34-5)15-28(4)26(21)33/h7-8,13,18-19,23H,6,9-12,14-17H2,1-5H3,(H,27,31)/t18-,19+,23+/m0/s1	504.620	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)CN3CCOCC3)C)OC)C	C26H40N4O6	NQTWUKGAHCTDGB-YCRNBWNJSA-N		chebi:24995		lincs	LSM-27298;	;formula	C26H40N4O6
chebi:64965				neoglucobrassicin(1-)		neoglucobrassicin anion	C17H21N2O10S2	COn1cc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS([O-])(=O)=O)c2ccccc12	PKKMITFKYRCCOL-CMZRPVNOSA-M	1-S-[2-(1-methoxy-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose	477.48600	InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/p-1/t12-,14-,15+,16-,17+/m1/s1		chebi:24796		kegg	C08424;	;metacyc	1-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE;	;formula	C17H21N2O10S2;	;reaxys	20282418
chebi:120884				6-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thio]-1-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one		C23H21N5O2S	431.512	CC1=CC=C(C=C1)N2C3=NC(=NC(=O)C3=CN2)SCC(=O)N4CCCC5=CC=CC=C54	FZYQKKSSGUJQNQ-UHFFFAOYSA-N	InChI=1S/C23H21N5O2S/c1-15-8-10-17(11-9-15)28-21-18(13-24-28)22(30)26-23(25-21)31-14-20(29)27-12-4-6-16-5-2-3-7-19(16)27/h2-3,5,7-11,13,24H,4,6,12,14H2,1H3				lincs	LSM-32327;	;formula	C23H21N5O2S
chebi:76462				(3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoyl-CoA(4-)		InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,31-34,38-40,44,53,56-57H,4,7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t33-,34-,38-,39-,40+,44-/m1/s1	D-3-hydroxy-(9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA(4-)	(3R)-hydroxy-(9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-9,12,15,18,21-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	DRQAURCKCKDINZ-KPYXOPPTSA-J	(R)-3-OH-C24:5(omega-3)-CoA(4-)	(3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoyl-coenzyme A(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C45H68N7O18P3S	1120.04400		chebi:57319	chebi:65102		formula	C45H68N7O18P3S
chebi:39175		chebi:90201		thiacloprid		252.72412	HOKKPVIRMVDYPB-UHFFFAOYSA-N	{3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide	Thiacloprid	C10H9ClN4S	InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2	Calypso	Clc1ccc(CN2CCSC2=NC#N)cn1	(3-((6-chloro-3-pyridinyl)methyl)-2-thiazolidinylidene)cyanamide		chebi:18379	chebi:39172		beilstein	8553379;	;pdbechem	TH4;	;kegg	C18512;	;formula	C10H9ClN4S;	;cas	111988-49-9;	;patent	PT1715743	CN103404532;	;pmid	22677783	19937322;	;reaxys	8553379
chebi:122491				N-[(2R,3R,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide		InChI=1S/C20H21FN4O4/c21-15-4-2-1-3-13(15)10-24-19(27)9-14-5-6-16(18(12-26)29-14)25-20(28)17-11-22-7-8-23-17/h1-8,11,14,16,18,26H,9-10,12H2,(H,24,27)(H,25,28)/t14-,16+,18-/m0/s1	C1=CC=C(C(=C1)CNC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=NC=CN=C3)F	C20H21FN4O4	400.404	BFDDYBZFCVNWOI-LESCRADOSA-N		chebi:37622		lincs	LSM-33934;	;formula	C20H21FN4O4
chebi:103476				1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		InChI=1S/C35H47N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,41H,8-10,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26-,27+,33+/m1/s1	C35H47N5O5	617.780	LMYACBAJSFEPOG-ZLFFOLKFSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-14820;	;formula	C35H47N5O5
chebi:45090				N-\{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl\}pyridine-3-carboxamide		382.41816	N-[4-METHYL-3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-3-PYRIDINECARBOXAMIDE	InChI=1S/C22H18N6O/c1-15-6-7-18(26-21(29)17-5-3-10-24-14-17)12-20(15)28-22-25-11-8-19(27-22)16-4-2-9-23-13-16/h2-14H,1H3,(H,26,29)(H,25,27,28)	C22H18N6O	YWQVBESSYLICRX-UHFFFAOYSA-N	[H]N(C(=O)c1c([H])nc([H])c([H])c1[H])c1c([H])c([H])c(c(N([H])c2nc([H])c([H])c(n2)-c2c([H])nc([H])c([H])c2[H])c1[H])C([H])([H])[H]	N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}pyridine-3-carboxamide		chebi:25529		pdbechem	PRC;	;formula	C22H18N6O
chebi:131528				aurachin B		C25H33NO2	2-methyl-1-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1lambda(5)-quinolin-3-ol	ZNSLRZHNFFXDSE-YEFHWUCQSA-N	InChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-23-22-14-6-7-15-24(22)26(28)21(5)25(23)27/h6-7,10,12,14-16,27H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+	C1=CC2=C(C=C1)[N+](=C(C(=C2C/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)O)C)[O-]	379.536	Aurachin B				cas	108354-12-7;	;knapsack	C00017846;	;metacyc	CPD-15910;	;formula	C25H33NO2;	;pmid	22907798	21979787	25209961	3106289
chebi:37179				3H-arsole		3H-arsole	WOPPANRSKRFKTL-UHFFFAOYSA-N	128.00410	C4H5As	C1C=C[As]=C1	InChI=1S/C4H5As/c1-2-4-5-3-1/h1,3-4H,2H2		chebi:37177		formula	C4H5As
chebi:75799				3-beta-D-glucosyl-1,2-diacyl-sn-glycerol		1,2-Diacyl-3-beta-D-glucosyl-sn-glycerol	OC[C@H]1O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O	3-D-Glucosyl-1,2-diacylglycerol	Monoglucosyl-diacylglycerol	C11H16O10R2	1,2 diacyl-3-O-beta-D-glucosyl-sn-glycerol	beta-D-Glc-(1->3')-1,2-diacyl-sn-glycerol	a 1,2-diacyl-3-O-(beta-D-glucopyranosyl)-sn-glycerol	Monoglucosyldiglyceride		chebi:67150		kegg	C04046;	;pmid	10848996;	;formula	C11H16O10R2;	;lipid_maps_instance	LMGL0501AB00
chebi:73474				acetylenic compound		acetylenic compounds	C2R2	C#C containing compounds	C#C containing compound	C#C-containing compound	[*]C#C[*]	C#C-containing compounds				formula	C2R2
chebi:35969				3-hydroxy monocarboxylic acid		beta-hydroxy acids	beta-hydroxy acid	beta-hydroxy carboxylic acid	3-hydroxy monocarboxylic acids	beta-hydroxy carboxylic acids	3-hydroxy acid		chebi:35868	chebi:61355		formula	
chebi:59687				halimane		278.51570	InChI=1S/C20H38/c1-7-15(2)12-14-20(6)16(3)10-11-17-18(20)9-8-13-19(17,4)5/h15-18H,7-14H2,1-6H3	C20H38	CCC(C)CCC1(C)C(C)CCC2C1CCCC2(C)C	XQXJJLJZFOECNK-UHFFFAOYSA-N	1,2,5,5-tetramethyl-1-(3-methylpentyl)decahydronaphthalene				pmid	15719101;	;formula	C20H38
chebi:70318				ipomotaoside A		CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]4[C@@H]3O)[C@H](O)[C@@H]2OC(=O)CCCCCCCCC)[C@H](OC(=O)\\C=C\\c2ccccc2)[C@@H]1O	InChI=1S/C71H116O21/c1-8-11-14-16-18-19-23-27-34-41-52(72)86-61-47(5)83-70(66(58(61)78)89-55(75)45-44-50-37-31-29-32-38-50)91-63-49(7)82-68(60(80)64(63)87-53(73)42-35-26-21-17-15-12-9-2)90-62-48(6)84-71-67(59(62)79)88-54(74)43-36-28-24-20-22-25-33-40-51(39-30-13-10-3)85-69-65(92-71)57(77)56(76)46(4)81-69/h29,31-32,37-38,44-49,51,56-71,76-80H,8-28,30,33-36,39-43H2,1-7H3/b45-44+/t46-,47+,48+,49+,51+,56+,57+,58-,59-,60-,61+,62+,63+,64+,65-,66-,67-,68+,69+,70+,71+/m1/s1	1305.66810	RWELBFDBNJXLOK-RQSNGXSLSA-N	C71H116O21		chebi:87659	chebi:87658	chebi:36087	chebi:63944		reaxys	21071416;	;formula	C71H116O21;	;pmid	20961090
chebi:110204				1-[(4S,5R)-3,4-dihydroxy-5-methyl-2-oxolanyl]-5-fluoropyrimidine-2,4-dione		InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6?,8?/m1/s1	ZWAOHEXOSAUJHY-IRKUJEHTSA-N	C9H11FN2O5	246.193	C[C@@H]1[C@H](C(C(O1)N2C=C(C(=O)NC2=O)F)O)O		chebi:36988		lincs	LSM-21653;	;formula	C9H11FN2O5
chebi:115078				N-[[4-[bis(prop-2-enyl)sulfamoyl]anilino]-sulfanylidenemethyl]-3-phenyl-2-propenamide		441.569	InChI=1S/C22H23N3O3S2/c1-3-16-25(17-4-2)30(27,28)20-13-11-19(12-14-20)23-22(29)24-21(26)15-10-18-8-6-5-7-9-18/h3-15H,1-2,16-17H2,(H2,23,24,26,29)	WTOUUQDQLGXNTF-UHFFFAOYSA-N	C22H23N3O3S2	C=CCN(CC=C)S(=O)(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C=CC2=CC=CC=C2				lincs	LSM-26540;	;formula	C22H23N3O3S2
chebi:58524		chebi:59506		gibberellin A1(1-)		C19H23O6	gibberellin A1	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O	347.38230	JLJLRLWOEMWYQK-OBDJNFEBSA-M	(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylate	InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1	2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate		chebi:59139		formula	C19H23O6
chebi:85131				3-(1-cyanoethyl)benzoic acid		175.18400	m-(1-Cyanoethyl)benzoic acid	3-(1-cyanoethyl)benzoic acid	acide 3-(1-cyanoethyl)benzoique	2-(3-carboxyphenyl)propiononitrile	InChI=1S/C10H9NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,1H3,(H,12,13)	IRYIYPWRXROPSX-UHFFFAOYSA-N	2-(3-carboxyphenyl)propanenitrile	2-(3-carboxyphenyl)propionitrile	3-(1-Cyanethyl)benzoesaeure	CC(C#N)c1cccc(c1)C(O)=O	C10H9NO2	meta-(1-cyanoethyl)benzoic acid		chebi:22723		cas	5537-71-3;	;pmid	25042713;	;formula	C10H9NO2;	;reaxys	2211707
chebi:57797				dihydrostreptomycin 6-phosphate(1+)		InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1	C21H43N7O15P	dihydrostreptomycin 6-phosphate cation	[2-deoxy-2-(dimethylazaniumyl)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-hydroxymethyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5-trihydroxy-6-(phosphonatooxy)cyclohexane-1,3-diyl]diguanidinium}	C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]	DCRWHJGCOKPJBN-TWBNDLJKSA-O	664.57780				formula	C21H43N7O15P
chebi:111762		chebi:7624		nordazepam		Nordiazepam	AKPLHCDWDRPJGD-UHFFFAOYSA-N	7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one	nordazepam	InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)	Dealkylprazepam	nordazepamum	Clc1ccc2NC(=O)CN=C(c3ccccc3)c2c1	N-Demethyldiazepam	Desmethyldiazepam	1-Demethyldiazepam	7-chloro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one	Norprazepam	C15H11ClN2O	7-Chloro-1,3-dihydro-5-phenyl-(2H)-1,4-benzodiazepin-2-one	N-Deoxydemoxepam	270.71400	7-Chloro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one	Chlordesmethyldiazepam	N-Desmethyldiazepam	N1-Desmethyldiazepam				wikipedia	Desmethyldiazepam;	;kegg	C07486	D08283;	;formula	C15H11ClN2O	270.71400;	;cas	1088-11-5;	;patent	DE1136709	BE620020	US3202699	US3051701;	;pmid	364005	360230	16622	367407	19604	4953859;	;reaxys	751823
chebi:119868				N-[3-[1-cyano-2-oxo-2-[(phenylmethyl)amino]ethylidene]-1-isoindolyl]-2-furancarboxamide		C1=CC=C(C=C1)CNC(=O)C(=C2C3=CC=CC=C3C(=N2)NC(=O)C4=CC=CO4)C#N	ZKTDZLWZNGWASN-UHFFFAOYSA-N	396.399	InChI=1S/C23H16N4O3/c24-13-18(22(28)25-14-15-7-2-1-3-8-15)20-16-9-4-5-10-17(16)21(26-20)27-23(29)19-11-6-12-30-19/h1-12H,14H2,(H,25,28)(H,26,27,29)	C23H16N4O3				lincs	LSM-31312;	;formula	C23H16N4O3
chebi:94225				2-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-1-piperazinyl]-N-(4-ethoxyphenyl)acetamide		456.536	CCOC1=CC=C(C=C1)NC(=O)CN2CCN(CC2)CC(=O)NC3=CC(=CC(=C3)OC)OC	NCJICBACMDWGLU-UHFFFAOYSA-N	InChI=1S/C24H32N4O5/c1-4-33-20-7-5-18(6-8-20)25-23(29)16-27-9-11-28(12-10-27)17-24(30)26-19-13-21(31-2)15-22(14-19)32-3/h5-8,13-15H,4,9-12,16-17H2,1-3H3,(H,25,29)(H,26,30)	C24H32N4O5		chebi:22475		lincs	LSM-4848;	;formula	C24H32N4O5
chebi:67880				(4S,5S)/(4R,5R)-2,2,4-triethyl-5-methyl-1,3-dioxolane		C10H20O2	CCC1OC(CC)(CC)OC1C	InChI=1S/C10H20O2/c1-5-9-8(4)11-10(6-2,7-3)12-9/h8-9H,5-7H2,1-4H3	YGCDEVNIIFDSNC-UHFFFAOYSA-N	172.26460				pmid	21486009;	;formula	C10H20O2
chebi:105594				6-[(4-chloroanilino)methylidene]-3-prop-2-enoxy-1-cyclohexa-2,4-dienone		C16H14ClNO2	InChI=1S/C16H14ClNO2/c1-2-9-20-15-8-3-12(16(19)10-15)11-18-14-6-4-13(17)5-7-14/h2-8,10-11,18H,1,9H2	C=CCOC1=CC(=O)C(=CNC2=CC=C(C=C2)Cl)C=C1	AGTOUPXXCMZOJU-UHFFFAOYSA-N	287.741				lincs	LSM-16957;	;formula	C16H14ClNO2
chebi:28983		chebi:967	chebi:19411		2-(4-chlorophenyl)-3,3-dichloropropenoic acid		C9H5Cl3O2	2-(4'-Chlorophenyl)-3,3-dichloropropenoate	2-(4'-chlorophenyl)-3,3-dichloropropenoate				um-bbd_compid	c0416;	;kegg	C06646;	;formula	C9H5Cl3O2
chebi:27888		chebi:23158	chebi:3632	chebi:48802		chlorophyll b		(SP-4-2)-((2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl (3S,4S,21R)-9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-3-phorbinepropanoato(2-)-kappaN(23),kappaN(24),kappaN(25),kappaN(26))-magnesium	C55H70MgN4O6	NSMUHPMZFPKNMZ-VBYMZDBQSA-M	InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1	CCC1=C(C=O)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31	Chlorophyll b	chlorophyll b	[methyl (3S,4S,21R)-9-ethenyl-14-ethyl-13-formyl-4,8,18-trimethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)phorbine-21-carboxylatato(2-)-kappa(4)N(23),N(24),N(25),N(26)]magnesium	CHLOROPHYLL B	907.47300				cas	519-62-0;	;pdbechem	CHL;	;kegg	C05307;	;formula	C55H70MgN4O6	907.47300;	;gmelin	632951;	;beilstein	4651995	1208909;	;knapsack	C00007376;	;come	MOL000004
chebi:115341				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3)C	InChI=1S/C28H39N3O4/c1-6-10-27(32)29-23-13-14-25-24(15-23)28(33)30(4)18-26(34-5)20(2)16-31(21(3)19-35-25)17-22-11-8-7-9-12-22/h7-9,11-15,20-21,26H,6,10,16-19H2,1-5H3,(H,29,32)/t20-,21+,26+/m1/s1	PEHKQIRDOAVSKY-SWYRRKHMSA-N	C28H39N3O4	481.628		chebi:24995		lincs	LSM-26798;	;formula	C28H39N3O4
chebi:46492				(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-naphthylmethyl)-1,3-diazepan-2-one		VUYPJDFAKYXJEV-WESAGZJESA-N	[4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-HEXAHYDRO-5,6-DIHYDROXY-1,3-BIS[2-NAPHTHYL-METHYL]-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPIN-2-ONE	(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(naphthalen-2-ylmethyl)-1,3-diazepan-2-one	606.75210	InChI=1S/C41H38N2O3/c44-39-37(25-29-11-3-1-4-12-29)42(27-31-19-21-33-15-7-9-17-35(33)23-31)41(46)43(38(40(39)45)26-30-13-5-2-6-14-30)28-32-20-22-34-16-8-10-18-36(34)24-32/h1-24,37-40,44-45H,25-28H2/t37-,38-,39+,40+/m1/s1	[H]O[C@]1([H])[C@@]([H])(O[H])[C@]([H])(N(C(=O)N(C([H])([H])c2c([H])c([H])c3c([H])c([H])c([H])c([H])c3c2[H])[C@]1([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])c1c([H])c([H])c2c([H])c([H])c([H])c([H])c2c1[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	C41H38N2O3				pdbechem	XK2;	;formula	C41H38N2O3
chebi:21649				N-acyl-L-glutamate		N-acyl-L-glutamates		chebi:21650		formula	
chebi:68869				rel-(+)-(10R)-cembra-1Z,3Z,7E,11Z,15-pentaen-20,10-olide		C20H26O2	(4Z,6Z,10E,13R*)-7,11-dimethyl-4-(prop-1-en-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one	CC(=C)C1=C\\C=C(C)/CC\\C=C(C)\\C[C@H]2OC(=O)C(CC\\1)=C2	298.41920	KGUUUDYKWYRRMZ-VIQXUYFPSA-N	InChI=1S/C20H26O2/c1-14(2)17-9-8-15(3)6-5-7-16(4)12-19-13-18(11-10-17)20(21)22-19/h7-9,13,19H,1,5-6,10-12H2,2-4H3/b15-8-,16-7+,17-9-/t19-/m1/s1		chebi:49193		pmid	22032651;	;formula	C20H26O2
chebi:114186				3-(4-prop-2-enyl-1-piperazinyl)-2-quinoxalinecarbonitrile		IDOXKFDPDOIUMG-UHFFFAOYSA-N	InChI=1S/C16H17N5/c1-2-7-20-8-10-21(11-9-20)16-15(12-17)18-13-5-3-4-6-14(13)19-16/h2-6H,1,7-11H2	279.340	C=CCN1CCN(CC1)C2=NC3=CC=CC=C3N=C2C#N	C16H17N5				lincs	LSM-25631;	;formula	C16H17N5
chebi:131217				2-fluoro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		479.567	DHNAZJFKQHWVTC-VWKPWSFCSA-N	InChI=1S/C23H30FN3O5S/c1-15-12-25-16(2)14-32-20-11-17(26-33(29,30)22-8-6-5-7-19(22)24)9-10-18(20)23(28)27(3)13-21(15)31-4/h5-11,15-16,21,25-26H,12-14H2,1-4H3/t15-,16+,21-/m1/s1	C23H30FN3O5S	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-13390;	;formula	C23H30FN3O5S
chebi:118004				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]benzamide		C25H31N3O4	437.532	InChI=1S/C25H31N3O4/c29-18-23-22(26-25(31)19-7-3-1-4-8-19)12-11-21(32-23)17-24(30)28-15-13-27(14-16-28)20-9-5-2-6-10-20/h1-10,21-23,29H,11-18H2,(H,26,31)/t21-,22-,23+/m0/s1	AVWHUTQXLFJWQV-RJGXRXQPSA-N	C1C[C@@H]([C@H](O[C@@H]1CC(=O)N2CCN(CC2)C3=CC=CC=C3)CO)NC(=O)C4=CC=CC=C4				lincs	LSM-29453;	;formula	C25H31N3O4
chebi:60907				(S)-ethylmalonyl-CoA		InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,14+,17+,18+,19-,23+/m0/s1	(2S)-2-ethylmalonyl-CoA	VUGZQVCBBBEZQE-UQCJFRAESA-N	(S)-2-ethylmalonyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2S)-2-carboxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(2S)-ethylmalonyl coenzyme A	(S)-ethylmalonyl-CoA	881.63300	CC[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(S)-ethylmalonyl coenzyme A	C26H42N7O19P3S		chebi:37555		pmid	19458256	17548827;	;formula	C26H42N7O19P3S;	;reaxys	19783652
chebi:33805		chebi:11503	chebi:19444	chebi:12960	chebi:20992		2-amino-2-deoxy-D-gluconate		InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/p-1/t2-,3-,4-,5-/m1/s1	2-amino-2-deoxy-D-gluconate	C6H12NO6	194.16260	(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanoate	UFYKDFXCZBTLOO-TXICZTDVSA-M	N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O		chebi:63551	chebi:35757		formula	C6H12NO6
chebi:115237				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C28H38N4O4	494.627	SPHXOOCVMGXZSD-UNVFRBQDSA-N	InChI=1S/C28H38N4O4/c1-19-15-32(16-21-10-12-29-13-11-21)20(2)18-36-25-9-8-23(30-27(33)22-6-5-7-22)14-24(25)28(34)31(3)17-26(19)35-4/h8-14,19-20,22,26H,5-7,15-18H2,1-4H3,(H,30,33)/t19-,20+,26-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-26695;	;formula	C28H38N4O4
chebi:103046				2-[(2S,4aR,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide		InChI=1S/C23H33N3O6S/c1-26-19-10-9-17(13-22(27)24-15-6-4-3-5-7-15)32-21(19)14-31-20-11-8-16(25-33(2,29)30)12-18(20)23(26)28/h8,11-12,15,17,19,21,25H,3-7,9-10,13-14H2,1-2H3,(H,24,27)/t17-,19+,21-/m0/s1	C23H33N3O6S	479.592	VOOHCFNIWPJMMM-DSKINZAPSA-N	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)NC4CCCCC4		chebi:35358		lincs	LSM-14392;	;formula	C23H33N3O6S
chebi:119951				acetic acid [4-[(4-hydroxyanilino)-oxomethyl]-2-methoxyphenyl] ester		C16H15NO5	InChI=1S/C16H15NO5/c1-10(18)22-14-8-3-11(9-15(14)21-2)16(20)17-12-4-6-13(19)7-5-12/h3-9,19H,1-2H3,(H,17,20)	301.295	CC(=O)OC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)O)OC	NRAXYEOTGBQZLX-UHFFFAOYSA-N		chebi:22702		lincs	LSM-31394;	;formula	C16H15NO5
chebi:112252				1-[4-(4-morpholinyl)phenyl]-3-thiophen-2-yl-2-propen-1-one		C17H17NO2S	C1COCCN1C2=CC=C(C=C2)C(=O)C=CC3=CC=CS3	299.389	QNPRTWJYMWDUSR-UHFFFAOYSA-N	InChI=1S/C17H17NO2S/c19-17(8-7-16-2-1-13-21-16)14-3-5-15(6-4-14)18-9-11-20-12-10-18/h1-8,13H,9-12H2				lincs	LSM-23664;	;formula	C17H17NO2S
chebi:8665				Pyridostigmine		181.212	RVOLLAQWKVFTGE-UHFFFAOYSA-N	Pyridostigmine	InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1	C9H13N2O2	CN(C)C(=O)Oc1ccc[n+](C)c1				cas	155-97-5;	;lincs	LSM-5770;	;kegg	C07410;	;formula	C9H13N2O2
chebi:1274				2-Pyridyl hydroxymethane sulfonic acid		OS(=O)(=O)COc1ccccn1	InChI=1S/C6H7NO4S/c8-12(9,10)5-11-6-3-1-2-4-7-6/h1-4H,5H2,(H,8,9,10)	2-Pyridyl hydroxymethane sulfonic acid	C6H7NO4S	ABQCCSJVPWLMPL-UHFFFAOYSA-N	189.190		chebi:35618		kegg	C11327;	;formula	C6H7NO4S
chebi:128056				1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[[(1-naphthalenylamino)-oxomethyl]amino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C41H48F3N5O6/c1-26-23-49(27(2)25-50)38(51)34-22-32(45-39(52)47-35-14-9-12-29-11-5-6-13-33(29)35)19-20-36(34)55-28(3)10-7-8-21-54-37(26)24-48(4)40(53)46-31-17-15-30(16-18-31)41(42,43)44/h5-6,9,11-20,22,26-28,37,50H,7-8,10,21,23-25H2,1-4H3,(H,46,53)(H2,45,47,52)/t26-,27-,28-,37+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C(=O)NC5=CC=C(C=C5)C(F)(F)F	NWLXXCWQRNKJOL-XCYPXZQJSA-N	763.846	C41H48F3N5O6		chebi:24995		lincs	LSM-39612;	;formula	C41H48F3N5O6
chebi:24505				heparins				chebi:35722		formula	
chebi:124252				3-(4-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-(propan-2-ylamino)methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		C28H38FN5O5	543.631	InChI=1S/C28H38FN5O5/c1-17(2)30-27(37)31-23-10-11-24-20(12-23)13-26(36)34(19(4)16-35)14-18(3)25(39-24)15-33(5)28(38)32-22-8-6-21(29)7-9-22/h6-12,17-19,25,35H,13-16H2,1-5H3,(H,32,38)(H2,30,31,37)/t18-,19+,25-/m0/s1	COELXGSSMKCDHI-CEYNDMKZSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)F)[C@H](C)CO				lincs	LSM-35694;	;formula	C28H38FN5O5
chebi:71255				5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole		C17H16ClNO	285.76800	InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3	5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole	VSWBSWWIRNCQIJ-UHFFFAOYSA-N	CN1CC2C(C1)c1cc(Cl)ccc1Oc1ccccc21		chebi:37407		formula	C17H16ClNO
chebi:99856				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-methoxyphenyl)methyl]acetamide		531.644	COC1=CC=CC=C1CNC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3CC4=CC=CC(=C4)C5=CC=NC=C5)O	IQZRHVPMCXNVFS-WPJHEWCLSA-N	C31H37N3O5	InChI=1S/C31H37N3O5/c1-37-29-8-3-2-6-25(29)17-33-31(36)16-27-9-10-28-30(39-27)21-38-20-26(35)19-34(28)18-22-5-4-7-24(15-22)23-11-13-32-14-12-23/h2-8,11-15,26-28,30,35H,9-10,16-21H2,1H3,(H,33,36)/t26-,27+,28-,30+/m0/s1				lincs	LSM-11235;	;formula	C31H37N3O5
chebi:89215				Ethyl isopropyl ketone		O=C(C(C)C)CC	2-Methyl-3-pentanal	Iso-C3H7COC2H5	HYTRYEXINDDXJK-UHFFFAOYSA-N	100.159	InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3	2-Methylpentan-3-one	2-methylpentan-3-one	C6H12O	2-Methyl-3-pentanone	Isopropyl ethyl ketone	4-Methyl-3-pentanone		chebi:17087		cas	565-69-5;	;wikipedia	2-Methyl-3-pentanone;	;hmdb	HMDB05846;	;pmid	17314143	5556886;	;formula	C6H12O
chebi:66757				Pipercyclobutanamide A(rel)		570.67530	O=C(\\C=C/[C@@H]1[C@@H](\\C=C\\c2ccc3OCOc3c2)[C@@H]([C@H]1c1ccc2OCOc2c1)C(=O)N1CCCCC1)N1CCCCC1	C34H38N2O6	InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2/b10-7+,14-11-/t25-,26-,32+,33+/m1/s1	MWYIPUPDBMGRSR-KZRNGNIQSA-N				pmid	16808005;	;formula	C34H38N2O6
chebi:95404				N-(2-aminophenyl)-4-[[[(2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		InChI=1S/C33H43N5O4/c1-22-18-38(23(2)21-39)32(40)17-26-16-27(36(3)4)14-15-30(26)42-31(22)20-37(5)19-24-10-12-25(13-11-24)33(41)35-29-9-7-6-8-28(29)34/h6-16,22-23,31,39H,17-21,34H2,1-5H3,(H,35,41)/t22-,23+,31+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@@H](C)CO	C33H43N5O4	573.727	ZBLCOVKAEUNWGN-UDKTZTBJSA-N		chebi:22702		lincs	LSM-6783;	;formula	C33H43N5O4
chebi:23953				erythromycins		erythromycins		chebi:25105		formula	
chebi:71412				trans-2-octadecenoyl-CoA(4-)		trans-2-octadecenoyl-coenzyme A(4-)	(2E)-octadec-2-enoyl-coenzyme A(4-)	NBCCUIHOHUKBMK-ZDDAFBBHSA-J	InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b19-18+/t28-,32-,33-,34+,38-/m1/s1	1027.94800	CCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(2E)-octadecenoyl-CoA	(2E)-octadecenoyl-CoA(4-)	(2E)-octadec-2-enoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-octadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	C39H64N7O17P3S		chebi:58856		metacyc	CPD-10262;	;formula	C39H64N7O17P3S;	;pmid	30485
chebi:125417				17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one		346.461	CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C	WHBHBVVOGNECLV-UHFFFAOYSA-N	InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3	C21H30O4				lincs	LSM-36903;	;formula	C21H30O4
chebi:128880				1-[(1S)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-propanone		C25H28ClN3O3	InChI=1S/C25H28ClN3O3/c1-3-22(31)29-14-25(15-29)13-28(11-16-6-4-5-7-19(16)26)21(12-30)24-23(25)18-9-8-17(32-2)10-20(18)27-24/h4-10,21,27,30H,3,11-15H2,1-2H3/t21-/m1/s1	RHUOFKDQGXIEDK-OAQYLSRUSA-N	CCC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=CC=C5Cl	453.962				lincs	LSM-40432;	;formula	C25H28ClN3O3
chebi:118681				2-[(2R,3R,6S)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(4-morpholinyl)propyl]acetamide		C22H30F2N4O5	BZALQHWMPIGLLK-POAQFYNOSA-N	468.495	C1COCCN1CCCNC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	InChI=1S/C22H30F2N4O5/c23-15-2-4-17(24)19(12-15)27-22(31)26-18-5-3-16(33-20(18)14-29)13-21(30)25-6-1-7-28-8-10-32-11-9-28/h2-5,12,16,18,20,29H,1,6-11,13-14H2,(H,25,30)(H2,26,27,31)/t16-,18-,20+/m1/s1				lincs	LSM-30130;	;formula	C22H30F2N4O5
chebi:105728				4-[[1-(2-furanylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methylamino]benzamide		InChI=1S/C17H14N4O5/c18-14(22)10-3-5-11(6-4-10)19-8-13-15(23)20-17(25)21(16(13)24)9-12-2-1-7-26-12/h1-8,19H,9H2,(H2,18,22)(H,20,23,25)	C1=COC(=C1)CN2C(=O)C(=CNC3=CC=C(C=C3)C(=O)N)C(=O)NC2=O	SWGSNYQISNHHMF-UHFFFAOYSA-N	354.318	C17H14N4O5		chebi:22702		lincs	LSM-17090;	;formula	C17H14N4O5
chebi:101872				(2R,3S,4S)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)-2-azetidinecarbonitrile		COUPNDMEVDHIHS-BBWFWOEESA-N	332.419	InChI=1S/C17H20N2O3S/c1-3-4-5-6-13-7-9-14(10-8-13)17-15(11-18)19(16(17)12-20)23(2,21)22/h7-10,15-17,20H,3-4,12H2,1-2H3/t15-,16+,17-/m0/s1	C17H20N2O3S	CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@H]2C#N)S(=O)(=O)C)CO				lincs	LSM-13233;	;formula	C17H20N2O3S
chebi:17655		chebi:1840	chebi:20377	chebi:11994		4-hydroxy-2-oxopentanoic acid		C5H8O4	4-Hydroxy-2-oxovalerate	4-hydroxy-2-oxopentanoic acid	4-Hydroxy-2-oxopentanoate	HFKQINMYQUXOCH-UHFFFAOYSA-N	InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)	CC(O)CC(=O)C(O)=O	132.11462		chebi:35970	chebi:35910		cas	3318-73-8;	;um-bbd_compid	c0101;	;kegg	C03589;	;formula	C5H8O4
chebi:82871				(S)-econazole nitrate		O[N+]([O-])=O.Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1	DDXORDQKGIZAME-GMUIIQOCSA-N	C18H16Cl3N3O4	InChI=1S/C18H15Cl3N2O.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4)/t18-;/m1./s1	1-[(2S)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole nitrate	444.69600				formula	C18H16Cl3N3O4
chebi:37256				dizinc		InChI=1S/2Zn	[Zn]=[Zn]	dizinc(Zn--Zn)	130.78000	dizinc	Zn2	QNDQILQPPKQROV-UHFFFAOYSA-N	zinc dimer				cas	12597-63-6;	;gmelin	606;	;formula	Zn2
chebi:63943				22,23-dihydroavermectin B1b		avermectin H2B1b	ivermectin component b1b	[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@]([H])(O1)C(C)C)O2)[C@]34O	VARHUCVRRNANBD-PVVXTEPVSA-N	C47H72O14	(2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-6'-(propan-2-yl)-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside	ivermectin B1b	861.06620	InChI=1S/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1	dihydroavermectin B1b	H2B1b		chebi:63944		cas	70209-81-3;	;pmid	6896121	6148214	6125361	6895285;	;formula	C47H72O14;	;reaxys	8183665
chebi:126040				LSM-37607		440.495	C26H24N4O3	InChI=1S/C26H24N4O3/c31-17-23-25(20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18)22-15-29(16-24(32)30(22)23)26(33)21-14-27-12-13-28-21/h1-14,22-23,25,31H,15-17H2/t22-,23+,25-/m0/s1	GBNDAOCBOQNOMP-ARNLJNQMSA-N	C1[C@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)C3=NC=CN=C3)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5				lincs	LSM-37607;	;formula	C26H24N4O3
chebi:127691				LSM-39248		InChI=1S/C24H33N3O3/c1-4-6-17-9-11-18(12-10-17)22-20(14-28)27(21(29)13-25(2)3)24(22)15-26(16-24)23(30)19-7-5-8-19/h4,6,9-12,19-20,22,28H,5,7-8,13-16H2,1-3H3/t20-,22-/m1/s1	YKXQHXUAVKYQBJ-IFMALSPDSA-N	411.538	C24H33N3O3	CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N(C23CN(C3)C(=O)C4CCC4)C(=O)CN(C)C)CO				lincs	LSM-39248;	;formula	C24H33N3O3
chebi:85457				O-hexadecadienoyl-L-carnitine		395.57594	O-hexadecadienoyl-(R)-carnitine	O-hexadecadienoyl-L-carnitines	C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O	C23H41NO4	O-hexadecadienoyl-(R)-carnitines		chebi:75659		formula	C23H41NO4
chebi:77528				(11Z,14Z,17Z,20Z)-hexacosatetraenoic acid		ICYODDOZZLYLIV-DOFZRALJSA-N	(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoic acid	C26H44O2	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC(O)=O	26:4(11Z,14Z,17Z,20Z)	InChI=1S/C26H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-25H2,1H3,(H,27,28)/b7-6-,10-9-,13-12-,16-15-	388.62640	all-cis-hexacosa-11,14,17,20-tetraenoic acid	26:4(omega6)	11Z,14Z,17Z,20Z-hexacosatetraenoic acid		chebi:78864	chebi:36009		formula	C26H44O2;	;lipid_maps_instance	LMFA01030824
chebi:28572		chebi:26530	chebi:8807		rescinnamine		Trimethoxy cinnamoyl reserpate de methyl	634.71606	InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1	[H][C@]12C[C@@H](OC(=O)\\C=C\\c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2	methyl 11,17alpha-dimethoxy-18beta-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-3beta,20alpha-yohimban-16beta-carboxylate	SZLZWPPUNLXJEA-QEGASFHISA-N	Rescinnamine	3,4,5-Trimethoxycinnamoyl methyl reserpate	C35H42N2O9	Tsuruselpi S				wikipedia	Rescinnamine;	;cas	24815-24-5;	;kegg	C06540	D00198;	;formula	C35H42N2O9;	;beilstein	75328;	;drugbank	DB01180;	;knapsack	C00001762
chebi:106548				1-(3-fluorophenyl)-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C27H35FN4O5/c1-6-25(33)32-14-17(2)24(36-5)15-31(4)26(34)22-11-10-21(13-23(22)37-16-18(32)3)30-27(35)29-20-9-7-8-19(28)12-20/h7-13,17-18,24H,6,14-16H2,1-5H3,(H2,29,30,35)/t17-,18-,24-/m1/s1	BDMDWUGESBMSSG-QZTZHPFYSA-N	514.590	CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C	C27H35FN4O5		chebi:24995		lincs	LSM-17906;	;formula	C27H35FN4O5
chebi:120351				1-(2-fluorophenyl)-3-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]urea		C1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3F	C20H28FN3O4	InChI=1S/C20H28FN3O4/c21-15-6-2-3-7-16(15)22-20(27)23-17-9-8-14(28-18(17)13-25)12-19(26)24-10-4-1-5-11-24/h2-3,6-7,14,17-18,25H,1,4-5,8-13H2,(H2,22,23,27)/t14-,17-,18-/m0/s1	QWOFJLPZBFRYTI-WBAXXEDZSA-N	393.453				lincs	LSM-31794;	;formula	C20H28FN3O4
chebi:80169				Hydroxychlorobactene		RIDGLTKNIODKLC-YWCRMUQNSA-N	C40H54O	550.85620	InChI=1S/C40H54O/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-30-40(9,10)41)17-11-12-18-32(2)20-15-24-35(5)26-29-39-37(7)28-27-36(6)38(39)8/h11-15,17-24,26-29,41H,16,25,30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,29-26+,31-17+,32-18+,33-21+,34-23+,35-24+	C\\C(CCCC(C)(C)O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C				kegg	C15911;	;knapsack	C00022851;	;formula	C40H54O
chebi:90070				TG(16:1(9Z)/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6]		TG(16:1/20:1/20:4)	TAG(56:6)	TAG(16:1n7/20:1n9/20:4n6)	(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(11Z)-icos-11-enoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	NNCCJKNBYUHUAL-QRHSWZDZSA-N	TG(16:1n7/20:1n9/20:4n6)	Triacylglycerol	Tracylglycerol(56:6)	Triglyceride	TAG(16:1/20:1/20:4)	TG(56:6)	Tracylglycerol(16:1/20:1/20:4)	C59H102O6	InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h16,19,21,24-28,31,34,40,43,56H,4-15,17-18,20,22-23,29-30,32-33,35-39,41-42,44-55H2,1-3H3/b19-16-,24-21-,27-25-,28-26-,34-31-,43-40-/t56-/m1/s1	Tracylglycerol(16:1w7/20:1w9/20:4w6)	O(C(=O)CCCCCCCCC/C=C\\CCCCCCCC)[C@H](COC(=O)CCCCCCC/C=C\\CCCCCC)COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC	Tracylglycerol(16:1n7/20:1n9/20:4n6)	TAG(16:1w7/20:1w9/20:4w6)	TG(16:1w7/20:1w9/20:4w6)	907.440	1-Palmitoleoyl-2-eicosenoyl-3-arachidonoyl-glycerol		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05443;	;metacyc	Triacylglycerols;	;formula	C59H102O6;	;pmid	20671299
chebi:129374				LSM-40925		InChI=1S/C26H37N3O3/c1-4-8-19-11-13-20(14-12-19)23-22(15-30)29(24(31)21-9-6-5-7-10-21)26(23)16-28(17-26)25(32)27-18(2)3/h4,8,11-14,18,21-23,30H,5-7,9-10,15-17H2,1-3H3,(H,27,32)/t22-,23+/m1/s1	439.591	UVYBUCSZKIUQRS-PKTZIBPZSA-N	C26H37N3O3	CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)NC(C)C)C(=O)C4CCCCC4)CO				lincs	LSM-40925;	;formula	C26H37N3O3
chebi:100025				LSM-11404		InChI=1S/C31H38N4O6S/c1-19-15-35(20(2)17-36)31(37)29-28(25-13-9-10-14-26(25)34(29)6)24-12-8-7-11-23(24)18-40-27(19)16-33(5)42(38,39)30-21(3)32-41-22(30)4/h7-14,19-20,27,36H,15-18H2,1-6H3/t19-,20+,27-/m0/s1	594.724	HAVPCKYPPPKWEI-VKIDHGPPSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@H](C)CO	C31H38N4O6S		chebi:46867		lincs	LSM-11404;	;formula	C31H38N4O6S
chebi:60226				Ac-Asp-N(6)-[(2-iodophenyl)carbonyl]-KATIGFEVQEE		InChI=1S/C68H97IN14O25/c1-8-34(4)55(82-67(106)56(36(6)84)83-57(96)35(5)73-59(98)41(76-64(103)47(31-53(94)95)74-37(7)85)20-14-15-29-71-58(97)39-18-12-13-19-40(39)69)65(104)72-32-49(87)75-46(30-38-16-10-9-11-17-38)63(102)78-44(23-27-51(90)91)62(101)81-54(33(2)3)66(105)79-42(21-25-48(70)86)60(99)77-43(22-26-50(88)89)61(100)80-45(68(107)108)24-28-52(92)93/h9-13,16-19,33-36,41-47,54-56,84H,8,14-15,20-32H2,1-7H3,(H2,70,86)(H,71,97)(H,72,104)(H,73,98)(H,74,85)(H,75,87)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,96)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,107,108)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1	C68H97IN14O25	Ac-Asp-N(6)-[(2-iodophenyl)carbonyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	Ac-Asp-N(6)-(2-iodobenzoyl)-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccccc1I)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	NWAUTCSBQKRQPH-NWJDGMQSSA-N	1637.48100	N-acetyl-L-alpha-aspartyl-N(6)-(2-iodobenzoyl)-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid		chebi:15841	chebi:46895		pmid	11509645;	;formula	C68H97IN14O25
chebi:21865				N(6)-dimethylallyladenosine 5'-monophosphate		N(6)-dimethylallyladenosine 5'-monophosphates		chebi:37021		formula	
chebi:84991				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:2)		GM3-d18:1/24:2	C65H116N2O21	1261.61734	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O		chebi:36541		formula	C65H116N2O21
chebi:100226				1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C	InChI=1S/C33H43N5O4/c1-6-16-35-33(40)36-27-14-15-30-28(18-27)32(39)37(4)21-31(41-5)23(2)19-38(24(3)22-42-30)20-25-10-12-26(13-11-25)29-9-7-8-17-34-29/h7-15,17-18,23-24,31H,6,16,19-22H2,1-5H3,(H2,35,36,40)/t23-,24+,31-/m1/s1	C33H43N5O4	573.727	DHPIXDXHWYRYQT-ULPIOCOXSA-N		chebi:24995		lincs	LSM-11603;	;formula	C33H43N5O4
chebi:84538				1,2-di-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine		C49H74NO8P	InChI=1S/C49H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47H,3-4,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t47-/m1/s1	836.08750	RBDNSJMXMWTPCS-NYUVKXDYSA-N	Phophatidylethanolamine(22:6n3/22:6n3)	PE(22:6w3/22:6w3)	PE(22:6n3/22:6n3)	(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	Phophatidylethanolamine(22:6w3/22:6w3)	PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	Phophatidylethanolamine(22:6/22:6)	GPEtn(22:6w3/22:6w3)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	GPEtn(22:6/22:6)	PE(22:6/22:6)	GPEtn(22:6n3/22:6n3)		chebi:64674		cas	123284-81-1;	;hmdb	HMDB09705;	;reaxys	10638042;	;formula	C49H74NO8P;	;lipid_maps_instance	LMGP02010093
chebi:92474				4-chloro-2-[[oxo-[3-(trifluoromethyl)anilino]methyl]amino]benzoic acid		C1=CC(=CC(=C1)NC(=O)NC2=C(C=CC(=C2)Cl)C(=O)O)C(F)(F)F	C15H10ClF3N2O3	InChI=1S/C15H10ClF3N2O3/c16-9-4-5-11(13(22)23)12(7-9)21-14(24)20-10-3-1-2-8(6-10)15(17,18)19/h1-7H,(H,22,23)(H2,20,21,24)	GNCZTZCPXFDPLI-UHFFFAOYSA-N	358.700				lincs	LSM-2591;	;formula	C15H10ClF3N2O3
chebi:3338				Camellidin I		C55H86O25	InChI=1S/C55H86O25/c1-22(59)80-55-21-50(2,3)14-11-23(55)24(60)17-54(8)30(55)10-9-29-52(6)15-13-31(51(4,5)28(52)12-16-53(29,54)7)75-49-43(78-47-39(68)36(65)33(62)26(19-57)73-47)40(69)41(44(79-49)45(70)71)76-48-42(37(66)34(63)27(20-58)74-48)77-46-38(67)35(64)32(61)25(18-56)72-46/h10,23,25-29,31-44,46-49,56-58,61-69H,9,11-21H2,1-8H3,(H,70,71)/t23-,25-,26-,27-,28+,29-,31+,32-,33+,34+,35+,36+,37+,38-,39-,40+,41+,42-,43-,44+,46+,47+,48+,49-,52+,53-,54-,55+/m1/s1	Camellidin I	1147.259	TVDLDADJOJWXBX-USVUDFSPSA-N	CC(=O)O[C@@]12CC(C)(C)CC[C@@H]1C(=O)C[C@]1(C)C2=CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@@H]3CC[C@@]12C				cas	96827-22-4;	;kegg	C08933;	;knapsack	C00003507;	;formula	C55H86O25
chebi:101126				3-fluoro-N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C	457.539	InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-10-9-20(27-24(30)18-7-6-8-19(26)11-18)12-21(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17-,23-/m0/s1	C25H32FN3O4	CFNBOAHXJHVCOD-QQMNAOGKSA-N		chebi:24995		lincs	LSM-12495;	;formula	C25H32FN3O4
chebi:126204				(6S,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		XFRFIHVPRYILDM-OBDYRVMHSA-N	C28H29FN2O3	C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F	460.541	InChI=1S/C28H29FN2O3/c29-23-14-12-22(13-15-23)28(34)30-16-24-27(25(18-32)31(24)26(33)17-30)21-10-8-20(9-11-21)7-3-6-19-4-1-2-5-19/h8-15,19,24-25,27,32H,1-2,4-6,16-18H2/t24-,25+,27+/m1/s1				lincs	LSM-37771;	;formula	C28H29FN2O3
chebi:113397				1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		InChI=1S/C24H36N6O5/c1-17-13-29(18(2)15-31)23(32)6-5-11-30-20(12-25-27-30)16-35-22(17)14-28(3)24(33)26-19-7-9-21(34-4)10-8-19/h7-10,12,17-18,22,31H,5-6,11,13-16H2,1-4H3,(H,26,33)/t17-,18+,22+/m0/s1	ZHGRDCMKBHHKPV-NJNPRVFISA-N	488.581	C24H36N6O5	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO		chebi:24995		lincs	LSM-24807;	;formula	C24H36N6O5
chebi:121876				4-butyl-3-(5-ethyl-3-thiophenyl)-1H-1,2,4-triazole-5-thione		FXEKREULHAMJSA-UHFFFAOYSA-N	C12H17N3S2	InChI=1S/C12H17N3S2/c1-3-5-6-15-11(13-14-12(15)16)9-7-10(4-2)17-8-9/h7-8H,3-6H2,1-2H3,(H,14,16)	267.416	CCCCN1C(=NNC1=S)C2=CSC(=C2)CC				lincs	LSM-33319;	;formula	C12H17N3S2
chebi:119782				N-butan-2-yl-6-[(4-ethoxyphenyl)sulfamoyl]-4-oxo-1H-quinoline-3-carboxamide		CCC(C)NC(=O)C1=CNC2=C(C1=O)C=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)OCC	InChI=1S/C22H25N3O5S/c1-4-14(3)24-22(27)19-13-23-20-11-10-17(12-18(20)21(19)26)31(28,29)25-15-6-8-16(9-7-15)30-5-2/h6-14,25H,4-5H2,1-3H3,(H,23,26)(H,24,27)	443.518	LBCKGKHGGGKUBU-UHFFFAOYSA-N	C22H25N3O5S				lincs	LSM-31226;	;formula	C22H25N3O5S
chebi:30737				trichloromethyl(.)		trichloromethyl radical	trichloromethyl	trichloromethyl(.)	CCl3(.)	InChI=1S/CCl3/c2-1(3)4	Cl[C](Cl)Cl	trichloromethyl free radical	CCl3	ZBZJXHCVGLJWFG-UHFFFAOYSA-N	118.36880				beilstein	1697502;	;cas	3170-80-7;	;gmelin	1835;	;formula	CCl3
chebi:78739				emodepside		(3S,6R,9S,12R,15S,18R,21S,24R)-3,9,15,21-tetraisobutyl-4,6,10,16,18,22-hexamethyl-12,24-bis[4-(morpholin-4-yl)benzyl]-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosane-2,5,8,11,14,17,20,23-octone	cyclo {D-lactoyl-N-methyl-L-leucyl-3-[4-(4-morpholinyl)phenyl]-D-lactoyl-N-methyl-L-leucyl-D-lactoyl-N-methyl-L-leucyl-3-[4-(4-morpholinyl)phenyl]-D-lactoyl-N-methyl-L-leucyl}	emodepsidum	cyclo [D-2-hydroxypropanoyl-N-methyl-L-leucyl-3-[4-(4-morpholinyl)phenyl]-D-2-hydroxypropanoyl-N-methyl-L-leucyl-D-2-hydroxypropanoyl-N-methyl-L-leucyl-3-[4-(4-morpholinyl)phenyl]-D-2-hydroxypropanoyl-N-methyl-L-leucyl]	emodepside	ZMQMTKVVAMWKNY-YSXLEBCMSA-N	1119.38840	InChI=1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1	CC(C)C[C@@H]1N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(cc2)N2CCOCC2)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(cc2)N2CCOCC2)OC1=O	emodepsida	C60H90N6O14	cyclo[(R)-lactoyl-N-methyl-L-leucyl-(R)-3-(p-morpholinophenyl)lactoyl-N-methyl-L-leucyl-(R)-lactoyl-N-methyl-L-leucyl-(R)-3-(p-morpholinophenyl)lactoyl-N-methyl-L-leucyl]		chebi:78740		cas	155030-63-0;	;wikipedia	Emodepside;	;kegg	C18390;	;pmid	15796017	21739370	12613766	21415309	21910990	22539031	16228263	23756961	13678839	24793743	16228266;	;formula	C60H90N6O14
chebi:95761				1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		XVJRXGRWNAMAGP-DFIYOIEZSA-N	508.614	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)N=N2)[C@H](C)CO	C27H36N6O4	InChI=1S/C27H36N6O4/c1-19-14-33(20(2)17-34)26(35)12-7-13-32-15-22(29-30-32)18-37-25(19)16-31(3)27(36)28-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,15,19-20,25,34H,7,12-14,16-18H2,1-3H3,(H,28,36)/t19-,20+,25-/m0/s1		chebi:24995		lincs	LSM-7140;	;formula	C27H36N6O4
chebi:60066				2-methoxy-4-nitrophenyl isocyanate		COc1cc(ccc1N=C=O)[N+]([O-])=O	194.14420	2-isocyanato-5-nitrophenyl methyl ether	1-isocyanato-2-methoxy-4-nitrobenzene	C8H6N2O4	VOTZJLLPYYCZRY-UHFFFAOYSA-N	InChI=1S/C8H6N2O4/c1-14-8-4-6(10(12)13)2-3-7(8)9-5-11/h2-4H,1H3		chebi:48974		beilstein	2848613;	;pmid	19840837;	;formula	C8H6N2O4
chebi:89780				DG(20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z)/0:0)		XJVAEKAZSPNGNT-CTDJQAONSA-N	DAG(20:3/18:3)	O(C[C@](CO)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])C(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O	DAG(20:3n9/18:3n6)	DAG(20:3w9/18:3w6)	C41H68O5	Diacylglycerol(20:3w9/18:3w6)	Diacylglycerol	Diglyceride	DG(20:3n9/18:3n6)	DG(20:3w9/18:3w6)	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21-23,26-29,39,42H,3-11,13,15-16,20,24-25,30-38H2,1-2H3/b14-12-,19-17-,21-18-,23-22-,28-26-,29-27-/t39-/m0/s1	1-Meadoyl-2-gamma-linolenoyl-sn-glycerol	Diacylglycerol(20:3/18:3)	DG(38:6)	Diacylglycerol(38:6)	DG(20:3/18:3)	1-Meadoyl-2-g-linolenoyl-sn-glycerol	(2S)-3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate	Diacylglycerol(20:3n9/18:3n6)	640.977	DAG(38:6)		chebi:18035		hmdb	HMDB07452;	;pmid	20671299;	;formula	C41H68O5
chebi:91195				(S)-KI16425		474.959	LLIFMNUXGDHTRO-HNNXBMFYSA-N	N(C(=O)O[C@@H](C)C1=CC=CC=C1Cl)C2=C(C=3C=CC(CSCCC(=O)O)=CC3)ON=C2C	InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)/t15-/m0/s1	3-[({4-[4-({[(1S)-1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid	C23H23ClN2O5S		chebi:91194		reaxys	22835199;	;formula	C23H23ClN2O5S
chebi:8768				rabeprazole		Clofezone	359.44300	2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)-1H-benzimidazole	YREYEVIYCVEVJK-UHFFFAOYSA-N	C18H21N3O3S	InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)	rabeprazole	Rabeprazole	COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C				wikipedia	Rabeprazole;	;cas	117976-89-3;	;lincs	LSM-5045;	;kegg	D08463	C07864;	;formula	C18H21N3O3S;	;beilstein	8159014;	;drugbank	DB01129
chebi:133779				Pyranonigrin A		C1(C(=C(OC2=C1C(N[C@@H]2O)=O)/C=C/C)O)=O	C10H9NO5	OALBJWDVDNROSF-VMZHVLLKSA-N	223.183	InChI=1S/C10H9NO5/c1-2-3-4-6(12)7(13)5-8(16-4)10(15)11-9(5)14/h2-3,10,12,15H,1H3,(H,11,14)/b3-2+/t10-/m1/s1				pmid	17604395;	;formula	C10H9NO5
chebi:109406				N-(2-furanylmethyl)-2-[[4-oxo-3-[3-(1-pyrrolidinyl)propyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]thio]acetamide		C24H26N4O3S2	InChI=1S/C24H26N4O3S2/c29-20(25-15-17-7-5-14-31-17)16-32-24-26-21-18-8-1-2-9-19(18)33-22(21)23(30)28(24)13-6-12-27-10-3-4-11-27/h1-2,5,7-9,14H,3-4,6,10-13,15-16H2,(H,25,29)	482.621	C1CCN(C1)CCCN2C(=O)C3=C(C4=CC=CC=C4S3)N=C2SCC(=O)NCC5=CC=CO5	VEFSFFLGADFVLS-UHFFFAOYSA-N				lincs	LSM-20804;	;formula	C24H26N4O3S2
chebi:68604				betamethasone phosphate(2-)		InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/p-2/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1	(11beta,16beta)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl phosphate	470.42510	VQODGRNSFPNSQE-DVTGEIKXSA-L	C22H28FO8P	[H][C@@]12C[C@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C				formula	C22H28FO8P
chebi:16982		chebi:357	chebi:41249	chebi:18709	chebi:11017		(R,R)-butane-2,3-diol		(2R,3R)-butane-2,3-diol	90.12100	OWBTYPJTUOEWEK-QWWZWVQMSA-N	InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1	(R,R)-(-)-butane-2,3-diol	(R,R)-Butane-2,3-diol	(R,R)-2,3-BUTANEDIOL	C4H10O2	C[C@@H](O)[C@@H](C)O	(R,R)-butane-2,3-diol	(R,R)-2,3-Butanediol	(R,R)-2,3-Butylene glycol		chebi:62064		cas	24347-58-8;	;pdbechem	BU3;	;kegg	C03044;	;gmelin	141781;	;formula	C4H10O2;	;beilstein	1718901;	;drugbank	DB02418
chebi:112987				1-butyl-4,6-dimethyl-3-(2-methylphenyl)sulfonyl-2-pyridinone		CCCCN1C(=CC(=C(C1=O)S(=O)(=O)C2=CC=CC=C2C)C)C	RVNMUGNFFPMVOU-UHFFFAOYSA-N	333.447	C18H23NO3S	InChI=1S/C18H23NO3S/c1-5-6-11-19-15(4)12-14(3)17(18(19)20)23(21,22)16-10-8-7-9-13(16)2/h7-10,12H,5-6,11H2,1-4H3		chebi:35358		lincs	LSM-24397;	;formula	C18H23NO3S
chebi:18277		chebi:12431	chebi:12432	chebi:21472	chebi:21488		N-(5-phosphonato-beta-D-ribosyl)anthranilate		N-(5'-Phosphoribosyl)anthranilate	InChI=1S/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/p-3/t8-,9-,10-,11-/m1/s1	346.20672	N-(5-Phospho-D-ribosyl)anthranilate	N-(5-Phospho-beta-D-ribosyl)anthranilate	N-(2-carboxylatophenyl)-5-O-phosphonato-beta-D-ribofuranosylamine	PMFMJXPRNJUYMB-GWOFURMSSA-K	N-(2-carboxylatophenyl)-beta-D-ribofuranosylamine 5-phosphate	C12H13NO9P	O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C([O-])=O)O[C@@H]1COP([O-])([O-])=O	N-(5-phospho-beta-D-ribosyl)anthranilate				kegg	C04302;	;formula	C12H13NO9P
chebi:113119				2-[[oxo(thiophen-2-yl)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid propan-2-yl ester		InChI=1S/C17H19NO3S2/c1-10(2)21-17(20)14-11-6-3-4-7-12(11)23-16(14)18-15(19)13-8-5-9-22-13/h5,8-10H,3-4,6-7H2,1-2H3,(H,18,19)	349.470	CC(C)OC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC=CS3	XPFCNMQJNPXHKD-UHFFFAOYSA-N	C17H19NO3S2				lincs	LSM-24529;	;formula	C17H19NO3S2
chebi:38241				solanapyrone E		304.38076	C18H24O4	YJHFAFJKTXEFDR-IPJQOSJUSA-N	InChI=1S/C18H24O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-9,11-13,17,19H,3-6,10H2,1-2H3/t11-,12+,13-,17-/m1/s1	[H][C@@]12CCCC[C@@]1([H])[C@@H]([C@H](C)C=C2)c1cc(OC)c(CO)c(=O)o1	3-(hydroxymethyl)-4-methoxy-6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2H-pyran-2-one		chebi:38230		beilstein	6935381;	;formula	C18H24O4
chebi:109778				2-(butan-2-ylamino)-N-[4-[5-[[2-(butan-2-ylamino)-1-oxoethyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide		C25H33N5O3	InChI=1S/C25H33N5O3/c1-5-16(3)26-14-23(31)28-19-9-7-18(8-10-19)25-30-21-13-20(11-12-22(21)33-25)29-24(32)15-27-17(4)6-2/h7-13,16-17,26-27H,5-6,14-15H2,1-4H3,(H,28,31)(H,29,32)	451.562	QUJPHEWRQFVCKY-UHFFFAOYSA-N	CCC(C)NCC(=O)NC1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)NC(=O)CNC(C)CC		chebi:22475		lincs	LSM-21206;	;formula	C25H33N5O3
chebi:60168				PNCMB		{N-[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-(sulfanyl-kappaS)-L-valinato}(4-carboxyphenyl)mercury	655.09000	C23H22HgN2O6S	[H]C(N[C@H](C(O)=O)C(C)(C)S[Hg]c1ccc(cc1)C(O)=O)=C1N=C(Cc2ccccc2)OC1=O	p-chloromercuribenzoate derivative of penicillenic acid	InChI=1S/C16H18N2O4S.C7H5O2.Hg/c1-16(2,23)13(14(19)20)17-9-11-15(21)22-12(18-11)8-10-6-4-3-5-7-10;8-7(9)6-4-2-1-3-5-6;/h3-7,9,13,17,23H,8H2,1-2H3,(H,19,20);2-5H,(H,8,9);/q;;+1/p-1/t13-;;/m1../s1	KJWKVPCQNGYNOT-FFXKMJQXSA-M	p-chloromercuribenzoate derivative of benzylpenicillenic acid		chebi:60209	chebi:25384		pmid	13720937;	;formula	C23H22HgN2O6S
chebi:64856				N(epsilon)-GMP-N(alpha)-acetyl-L-lysine methyl ester		N(epsilon)-(5'-guanylyl)-N(alpha)-acetyllysine methyl ester	N(epsilon)-GMP-N(alpha)-acetyllysine methyl ester	C19H30N7O10P	InChI=1S/C19H30N7O10P/c1-9(27)23-10(18(31)34-2)5-3-4-6-22-37(32,33)35-7-11-13(28)14(29)17(36-11)26-8-21-12-15(26)24-19(20)25-16(12)30/h8,10-11,13-14,17,28-29H,3-7H2,1-2H3,(H,23,27)(H2,22,32,33)(H3,20,24,25,30)/t10-,11+,13+,14+,17+/m0/s1	COC(=O)[C@H](CCCCNP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)NC(C)=O	N(epsilon)-(5'-guanylyl)-N(alpha)-acetyl-L-lysine methyl ester	547.45620	CFNHKQLBSCCNGG-YRGUDCOPSA-N		chebi:25248	chebi:22160		metacyc	GMP-LYSINE-PHOSPHORAMIDATE;	;formula	C19H30N7O10P
chebi:51459				N,N-dimethylcyclopropanecarboxamide		InChI=1S/C6H11NO/c1-7(2)6(8)5-3-4-5/h5H,3-4H2,1-2H3	113.15768	N,N-dimethylcyclopropanecarboxamide	CN(C)C(=O)C1CC1	C6H11NO	DVQLGAFYVKJEDE-UHFFFAOYSA-N		chebi:51456		cas	17696-23-0;	;gmelin	486228;	;formula	C6H11NO
chebi:89674				DG(20:5(5Z,8Z,11Z,14Z,17Z)/16:0/0:0)		Diacylglycerol	DAG(20:5n3/16:0)	Diglyceride	Diacylglycerol(20:5n3/16:0)	DAG(20:5/16:0)	DAG(20:5w3/16:0)	C39H66O5	InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,25,27,37,40H,3-4,6,8-10,12,14-16,19,21,23-24,26,28-36H2,1-2H3/b7-5-,13-11-,18-17-,22-20-,27-25-/t37-/m0/s1	DG(20:5n3/16:0)	DG(36:5)	(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate	Diacylglycerol(20:5w3/16:0)	Diacylglycerol(36:5)	DAG(36:5)	1-Eicosapentaenoyl-2-palmitoyl-sn-glycerol	NXYFOPFKIDKTMC-MISHMQECSA-N	O(C[C@](CO)(OC(CCCCCCCCCCCCCCC)=O)[H])C(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	614.940	DG(20:5w3/16:0)	DG(20:5/16:0)	Diacylglycerol(20:5/16:0)		chebi:18035		hmdb	HMDB07562;	;pmid	20671299;	;formula	C39H66O5
chebi:113712				(2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		RAYQZOVLGJUDGR-WYEJZRMESA-N	507.589	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	InChI=1S/C27H36F3N3O3/c1-18-14-33(19(2)17-34)26(35)13-21-12-23(31(3)4)10-11-24(21)36-25(18)16-32(5)15-20-6-8-22(9-7-20)27(28,29)30/h6-12,18-19,25,34H,13-17H2,1-5H3/t18-,19+,25+/m1/s1	C27H36F3N3O3				lincs	LSM-25144;	;formula	C27H36F3N3O3
chebi:71366				N-hexadecanoyl-15-methylhexadecasphing-4-enine		KEOBHLSNSXAUSX-YRXBGEFJSA-N	523.87410	N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]hexadecanamide	C33H65NO3	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	InChI=1S/C33H65NO3/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-33(37)34-31(29-35)32(36)27-24-21-18-15-13-14-17-20-23-26-30(2)3/h24,27,30-32,35-36H,4-23,25-26,28-29H2,1-3H3,(H,34,37)/b27-24+/t31-,32+/m0/s1		chebi:70846		formula	C33H65NO3
chebi:258351		chebi:101380	chebi:8348		practolol		N-(4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)acetamide	1-(4-acetamidophenoxy)-3-isopropylamino-2-propanol	CC(C)NCC(O)COc1ccc(NC(C)=O)cc1	(+-)-practolol	DURULFYMVIFBIR-UHFFFAOYSA-N	InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)	N-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}acetamide	C14H22N2O3	practolol	4'-(2-hydroxy-3-(isopropylamino)propoxy)acetanilide	practololum	266.33610		chebi:23981	chebi:22160	chebi:35681	chebi:35533		wikipedia	Practolol;	;lincs	LSM-1531;	;kegg	C11696	D05587;	;hmdb	HMDB15411;	;formula	C14H22N2O3	266.33610;	;drugbank	DB01297;	;cas	6673-35-4;	;patent	US3408387;	;pmid	6827543
chebi:30162				oxidoboron		BO	[B]=O	boron monoxide	InChI=1S/BO/c1-2	boron monooxide	MOWNZPNSYMGTMD-UHFFFAOYSA-N	26.81040	[BO]				cas	12505-77-0;	;formula	BO
chebi:79891				1alpha,5alpha-Epidithio-17a-oxa-D-homoandrostan-3,17-dione		ROCVZARQFKQHCD-FQRJZAEESA-N	C[C@]12[C@@H]3CC(=O)C[C@@]1(CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12)SS3	C19H26O3S2	InChI=1S/C19H26O3S2/c1-17-7-6-14-12(13(17)3-4-16(21)22-17)5-8-19-10-11(20)9-15(23-24-19)18(14,19)2/h12-15H,3-10H2,1-2H3/t12-,13-,14-,15-,17-,18-,19+/m0/s1	366.53800				kegg	C15390;	;formula	C19H26O3S2
chebi:87007				1-stearoyl 2-acylglycerolipid		1-octadecanoyl 2-acyl-glycerolipid	C22H40O5R2	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O		chebi:33308		metacyc	1-stearoyl-2-acyl-glycerolipids;	;formula	C22H40O5R2
chebi:16458		chebi:15254	chebi:27087	chebi:9660		triacetate lactone		4-hydroxy-6-methyl-2-pyrone	Cc1cc(O)cc(=O)o1	InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3	triacetate lactone	Triacetate lactone	126.11004	C6H6O3	4-hydroxy-6-methyl-2H-pyran-2-one	4-Hydroxy-6-methyl-2-pyrone	NSYSSMYQPLSPOD-UHFFFAOYSA-N		chebi:75885		cas	675-10-5;	;kegg	C02752;	;formula	C6H6O3
chebi:48728				5beta-cholestane-3alpha,7alpha,12alpha,24-tetrol		5beta-cholestan-3alpha,7alpha,12alpha,24-tetrol	C27H48O4	DOMPIYLJQFTRGI-HTIJMCESSA-N	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C	436.66762	5beta-cholestane-3alpha,7alpha,12alpha,24-tetrol	InChI=1S/C27H48O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3/t16-,17+,18-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1		chebi:36835		formula	C27H48O4;	;lipid_maps_instance	LMST04030034
chebi:76446				(3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-6,9,12,15,18,21-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}	JJCGUWRDULVWQG-DRXNPIJBSA-N	(3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-coenzyme A	C45H70N7O18P3S	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1122.06000	InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t33-,34+,38+,39+,40-,44+/m0/s1		chebi:20060	chebi:15455	chebi:61910	chebi:51006		formula	C45H70N7O18P3S
chebi:120611				1-[4-(benzenesulfonyl)-1-piperazinyl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thio]ethanone		479.927	InChI=1S/C18H17ClF3N3O3S2/c19-15-10-13(18(20,21)22)11-23-17(15)29-12-16(26)24-6-8-25(9-7-24)30(27,28)14-4-2-1-3-5-14/h1-5,10-11H,6-9,12H2	C1CN(CCN1C(=O)CSC2=C(C=C(C=N2)C(F)(F)F)Cl)S(=O)(=O)C3=CC=CC=C3	BLYQANHXALTOAJ-UHFFFAOYSA-N	C18H17ClF3N3O3S2		chebi:35358		lincs	LSM-32054;	;formula	C18H17ClF3N3O3S2
chebi:28219		chebi:21719	chebi:7284		N-furfurylformamide		N-furfurylformamide	N-Furfurylformamide	O=CNCc1ccco1	InChI=1S/C6H7NO2/c8-5-7-4-6-2-1-3-9-6/h1-3,5H,4H2,(H,7,8)	C6H7NO2	125.126	RAZUCHVCRRKTKX-UHFFFAOYSA-N		chebi:24079		kegg	C02854;	;formula	C6H7NO2
chebi:105702				3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-propenamide		405.471	WUYVBSRCBSYWEE-UHFFFAOYSA-N	CC1=CC=C(C=C1)N2C(=C3CSCC3=N2)NC(=O)C=CC4=CC5=C(C=C4)OCO5	InChI=1S/C22H19N3O3S/c1-14-2-6-16(7-3-14)25-22(17-11-29-12-18(17)24-25)23-21(26)9-5-15-4-8-19-20(10-15)28-13-27-19/h2-10H,11-13H2,1H3,(H,23,26)	C22H19N3O3S		chebi:23247		lincs	LSM-17064;	;formula	C22H19N3O3S
chebi:35072				beta-Zearalenol		beta-trans-Zearalenol	C18H24O5	InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14-/m0/s1	320.381	beta-Zearalenol	FPQFYIAXQDXNOR-PMRAARRBSA-N	C[C@H]1CCC[C@@H](O)CCC\\C=C\\c2cc(O)cc(O)c2C(=O)O1		chebi:25106		cas	71030-11-0;	;kegg	C14751;	;formula	C18H24O5
chebi:51479				(5R)-albaflavenol		(1R,2S,4R,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-en-4-ol	220.35050	C15H24O	(+)-(5R)-epi-isozizaen-5-ol	(1R,3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulen-1-ol	C[C@H]1C[C@@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3	ZRRTYQUKAJCICD-APAOZMKASA-N	InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12+,15+/m0/s1	(5R)-albaflavenol		chebi:51478		kegg	C17955;	;formula	C15H24O
chebi:15981		chebi:10157	chebi:13557		heparan sulfate alpha-D-glucosaminide 3-sulfate		[Heparan sulfate]-glucosamine 3-sulfate	C6H12NO8S(C12H19NO19S3)n		chebi:24495	chebi:35721		kegg	C11553;	;formula	C6H12NO8S(C12H19NO19S3)n
chebi:31987				phenethicillin potassium		ORMNNUPLFAPCFD-DVLYDCSHSA-M	C17H19N2O5S.K	C17H19KN2O5S	[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C([O-])=O	potassium 6beta-(2-phenoxypropanamido)-2,2-dimethylpenam-3alpha-carboxylate	A-Phenoxyethylpenicillinic acid potassium salt	6-(A-Phenoxypropionamido)penicillanic acid potassium salt	402.50600	Pheneticillin potassium	InChI=1S/C17H20N2O5S.K/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19;/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23);/q;+1/p-1/t9?,11-,12+,15-;/m1./s1				cas	132-93-4;	;beilstein	5405596;	;kegg	D01178;	;formula	C17H19KN2O5S	C17H19N2O5S.K
chebi:39618				hexane-1,6-diamine		NCCCCCCN	hexylenediamine	1,6-hexylenediamine	C6H16N2	116.20472	diaminohexane	hexamethylenediamine	hexane-1,6-diamine	HEX-NH2	InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2	1,6-diaminohexane	1,6-hexanediamine	hexamethylene diamine	NAQMVNRVTILPCV-UHFFFAOYSA-N	1,6-hexamethylenediamine	HMDA	HEXANE-1,6-DIAMINE	H2N(CH2)6NH2	1,6-diamino-n-hexane		chebi:35411		wikipedia	Hexamethylenediamine;	;beilstein	1098307;	;pdbechem	16D;	;formula	C6H16N2;	;gmelin	2578;	;cas	124-09-4;	;drugbank	DB03260;	;reaxys	1098307;	;pmid	22986425	24064415	23933844	23530439	21527495	6182245
chebi:86215				1-docosanoyl-2-[(11Z)-eicosenoyl]-sn-glycero-3-phosphocholine		PC(22:0/20:1n9)	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\\C=C/CCCCCCCC	PC(22:0/20:1w9)	872.28880	C50H98NO8P	JTSFTWZTLBUFSL-ZPFYZEQDSA-N	(2R)-3-(docosanoyloxy)-2-{[(11Z)-icos-11-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	Phosphatidylcholine(22:0/20:1n9)	1-Behenoyl-2-eicosenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(22:0/20:1w9)	GPCho(22:0/20:1w9)	GPCho(22:0/20:1n9)	InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h21,23,48H,6-20,22,24-47H2,1-5H3/b23-21-/t48-/m1/s1	PC(22:0/20:1(11Z))		chebi:66970		hmdb	HMDB08538;	;formula	C50H98NO8P;	;lipid_maps_instance	LMGP01011097
chebi:74349				lysophosphatidylcholine 22:5		[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	LPC 22:5	C30H52NO7P	lysophosphatidylcholine(22:5)	LysoPC 22:5	PC 22:5_0.0	docosapentaenoyl-sn-glycero-3-phosphocholine	LPC(22:5)	569.710142	LysoPC(22:5)		chebi:60479		formula	C30H52NO7P
chebi:62740				all-trans-4,4'-diapophytofluene		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CCC=C(C)C	406.68620	4,4'-diapophytofluene	C30H46	InChI=1S/C30H46/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13,15-18,21,23-24H,11-12,14,19-20,22H2,1-8H3/b10-9+,21-13+,27-17+,28-18+,29-23+,30-24+	XJMTWNXFNQAKGS-AXODYVGMSA-N	all-trans-4,4'-diapophytofluene	(6E,8E,10E,12E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,8,10,12,14,18,22-octaene		chebi:62739		metacyc	CPD-9908;	;reaxys	2334822;	;formula	C30H46;	;pmid	10498735	8002598	11566453
chebi:37488				trihydroxyanthraquinone		C14H8O5	trihydroxy-9,10-anthraquinones		chebi:37485		wikipedia	Trihydroxyanthraquinone;	;formula	C14H8O5
chebi:84784				beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-hexacosanoylsphingosine		IQRQEGPSHLXODZ-RDBBDEDXSA-N	C56H107NO13	1002.44770	N-(hexacosanoyl)-1-b-lactosyl-sphing-4-enine	N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide	InChI=1S/C56H107NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(61)57-44(45(60)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)43-67-55-53(66)51(64)54(47(42-59)69-55)70-56-52(65)50(63)49(62)46(41-58)68-56/h37,39,44-47,49-56,58-60,62-66H,3-36,38,40-43H2,1-2H3,(H,57,61)/b39-37+/t44-,45+,46+,47+,49-,50-,51+,52+,53+,54+,55+,56-/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	LacCer(d18:1/26:0)		chebi:17950		hmdb	HMDB04874;	;formula	C56H107NO13;	;lipid_maps_instance	LMSP0501AB08
chebi:1191				2-methoxyestrone 3-sulfate		COc1cc2[C@@H]3CC[C@@]4(C)[C@H](CCC4=O)[C@@H]3CCc2cc1OS(O)(=O)=O	380.457	2-Methoxyestrone 3-sulfate	C19H24O6S	SCVLBAOQZXPGMZ-XXZHDZSNSA-N	InChI=1S/C19H24O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3,(H,21,22,23)/t12-,13-,15-,19+/m1/s1		chebi:16158		kegg	C08358;	;formula	C19H24O6S
chebi:65745				dendrocandin E		3,3',4,4'-tetrahydroxy-5-methoxybibenzyl	LQWUHEDAVONVEF-UHFFFAOYSA-N	5-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxybenzene-1,2-diol	InChI=1S/C15H16O5/c1-20-14-8-10(7-13(18)15(14)19)3-2-9-4-5-11(16)12(17)6-9/h4-8,16-19H,2-3H2,1H3	276.28450	COc1cc(CCc2ccc(O)c(O)c2)cc(O)c1O	C15H16O5		chebi:51683		pmid	19182417;	;formula	C15H16O5;	;reaxys	19477772
chebi:113103				4-[1-[(4-methyl-2-oxo-1-benzopyran-7-yl)amino]-3-oxo-1H-isoindol-2-yl]-1-piperidinecarboxylic acid ethyl ester		InChI=1S/C26H27N3O5/c1-3-33-26(32)28-12-10-18(11-13-28)29-24(20-6-4-5-7-21(20)25(29)31)27-17-8-9-19-16(2)14-23(30)34-22(19)15-17/h4-9,14-15,18,24,27H,3,10-13H2,1-2H3	C26H27N3O5	CCOC(=O)N1CCC(CC1)N2C(C3=CC=CC=C3C2=O)NC4=CC5=C(C=C4)C(=CC(=O)O5)C	NVDWZMNKWRPAMJ-UHFFFAOYSA-N	461.511				lincs	LSM-24513;	;formula	C26H27N3O5
chebi:67050				S-methyl-L-methioninate		InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/t5-/m0/s1	C6H13NO2S	163.23800	C[S+](C)CC[C@H](N)C([O-])=O	YDBYJHTYSHBBAU-YFKPBYRVSA-N	(2S)-2-amino-4-(dimethylsulfonio)butanoate				formula	C6H13NO2S
chebi:109688				4-bromo-1-methyl-N-(2-thiazolyl)-3-pyrazolecarboxamide		CN1C=C(C(=N1)C(=O)NC2=NC=CS2)Br	InChI=1S/C8H7BrN4OS/c1-13-4-5(9)6(12-13)7(14)11-8-10-2-3-15-8/h2-4H,1H3,(H,10,11,14)	CYXOTJGNKAZAES-UHFFFAOYSA-N	C8H7BrN4OS	287.137				lincs	LSM-21116;	;formula	C8H7BrN4OS
chebi:93184				2-(2,3-dihydro-1H-inden-5-ylamino)-8-fluoro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one		DGVLIMBJRCYVAT-UHFFFAOYSA-N	C18H13FN4OS	InChI=1S/C18H13FN4OS/c19-12-5-7-14-15(9-12)21-18-23(16(14)24)22-17(25-18)20-13-6-4-10-2-1-3-11(10)8-13/h4-9H,1-3H2,(H,20,22)	C1CC2=C(C1)C=C(C=C2)NC3=NN4C(=O)C5=C(C=C(C=C5)F)N=C4S3	352.387				lincs	LSM-3508;	;formula	C18H13FN4OS
chebi:98246				N-[(1R,3R,4aR,9aS)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		VAJXXPPWCPTEHE-HXMVMFLPSA-N	InChI=1S/C28H32N2O7/c31-14-25-27-21(12-19(36-25)13-26(32)29-17-4-2-1-3-5-17)20-11-18(7-9-22(20)37-27)30-28(33)16-6-8-23-24(10-16)35-15-34-23/h6-11,17,19,21,25,27,31H,1-5,12-15H2,(H,29,32)(H,30,33)/t19-,21-,25-,27+/m1/s1	C1CCC(CC1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	508.564	C28H32N2O7				lincs	LSM-9625;	;formula	C28H32N2O7
chebi:103813				N-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3	581.810	C30H51N3O6S	MOSVBDAIGOGSPE-HGPRPZRGSA-N	InChI=1S/C30H51N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h14-15,17,22-25,29,31,34H,6-13,16,18-21H2,1-5H3/t22-,23-,24-,29+/m0/s1		chebi:24995		lincs	LSM-15157;	;formula	C30H51N3O6S
chebi:36529				aristolochene		rel-(4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene	C15H24				beilstein	3938212;	;formula	C15H24
chebi:70273				cabraleadiol monoacetate		MYKPKZPRXSYQEQ-QCPMDXGFSA-N	(3alpha,24S)-25-hydroxy-20,24-epoxydammaran-3-yl acetate	502.76880	CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H](CC[C@@]32C)[C@]2(C)CC[C@H](O2)C(C)(C)O)C1(C)C	InChI=1S/C32H54O4/c1-20(33)35-25-14-16-29(6)23(27(25,2)3)13-18-31(8)24(29)11-10-21-22(12-17-30(21,31)7)32(9)19-15-26(36-32)28(4,5)34/h21-26,34H,10-19H2,1-9H3/t21-,22+,23+,24-,25-,26+,29+,30-,31-,32+/m1/s1	C32H54O4		chebi:47622	chebi:26878		pmid	21087017;	;formula	C32H54O4;	;reaxys	1442047
chebi:32036				potassium sulfate		potassium sulfate	Potassium sulfate	potassium sulphate	K2SO4	InChI=1S/2K.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2	OTYBMLCTZGSZBG-UHFFFAOYSA-L	dipotassium sulfate	O4S.2K	174.26020	Kaliumsulfat	K2O4S	[K+].[K+].[O-]S([O-])(=O)=O				cas	7778-80-5;	;kegg	D01726	C13192;	;formula	O4S.2K	K2O4S
chebi:131134				LSM-42682		C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20-,21-,22-/m1/s1	KKWAEGUSNQIREC-IXXBJLTKSA-N	473.563		chebi:24995		lincs	LSM-42682;	;formula	C25H35N3O6
chebi:80610				6-Mercaptopurine ribonucleoside 5'-diphosphate		MHJZYMCYLFGDRD-KQYNXXCUSA-N	C10H14N4O10P2S	6-Thioinosine-5'-diphosphate	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(S)ncnc12	InChI=1S/C10H14N4O10P2S/c15-6-4(1-22-26(20,21)24-25(17,18)19)23-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27/h2-4,6-7,10,15-16H,1H2,(H,20,21)(H,11,12,27)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1	444.25100				cas	805-63-0;	;kegg	C16616;	;formula	C10H14N4O10P2S
chebi:80312				Neurokinin B		C55H79N13O14S2	1210.42400	CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(N)=O	Neuromedin K	NHXYSAFTNPANFK-HDMCBQFHSA-N	Tachykinin-3	InChI=1S/C55H79N13O14S2/c1-30(2)21-38(50(77)62-36(47(57)74)17-19-83-5)61-43(69)28-59-55(82)46(31(3)4)68-54(81)40(23-33-15-11-8-12-16-33)65-51(78)39(22-32-13-9-7-10-14-32)64-53(80)42(26-45(72)73)67-52(79)41(24-34-27-58-29-60-34)66-49(76)37(18-20-84-6)63-48(75)35(56)25-44(70)71/h7-16,27,29-31,35-42,46H,17-26,28,56H2,1-6H3,(H2,57,74)(H,58,60)(H,59,82)(H,61,69)(H,62,77)(H,63,75)(H,64,80)(H,65,78)(H,66,76)(H,67,79)(H,68,81)(H,70,71)(H,72,73)/t35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1		chebi:15841		kegg	C16098;	;formula	C55H79N13O14S2
chebi:86274				N-[(R)-2-hydroxyacyl]phytosphingosine		C20H40NO5R	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)[C@H](O)[*]	N-[(2R)-hydroxyacyl]phytosphingosine	a N-[(2'R)-(4R)-hydroxyacyl]sphinganine	N-[(R)-2-hydroxyacyl]-4-hydroxysphinganine	N-[(2R)-hydroxyacyl]-4-hydroxysphinganine		chebi:31998		formula	C20H40NO5R
chebi:127551				1-[(1R)-2-[(4-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-butanone		465.518	C26H28FN3O4	VYVXGZYSBGMWAY-NRFANRHFSA-N	CCCC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5=CC=C(C=C5)F	InChI=1S/C26H28FN3O4/c1-3-4-22(32)29-13-26(14-29)15-30(25(33)16-5-7-17(27)8-6-16)21(12-31)24-23(26)19-10-9-18(34-2)11-20(19)28-24/h5-11,21,28,31H,3-4,12-15H2,1-2H3/t21-/m0/s1				lincs	LSM-39108;	;formula	C26H28FN3O4
chebi:62105				amino fatty acyl-CoA		amino fatty acyl-CoAs	amino FA-CoA	amino fatty acyl-coenzyme A	amino FA-CoAs	amino fatty acyl-coenzyme As		chebi:37554		
chebi:62735				lupan-3beta,20-diol		[H][C@]1(CC[C@]2(C)CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]12[H])C(C)(C)O	lupan-3beta,20-diol	(3beta)-lupane-3,20-diol	YDNYDUBBAZTLTQ-LIVJDELJSA-N	444.73270	3beta,20-dihydroxylupane	InChI=1S/C30H52O2/c1-25(2)21-12-16-30(8)22(28(21,6)15-13-23(25)31)10-9-20-24-19(26(3,4)32)11-14-27(24,5)17-18-29(20,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,24-,27-,28+,29-,30-/m1/s1	C30H52O2		chebi:35681	chebi:26878		pmid	17107079	9883589	10930257	16445885;	;metacyc	CPD-6951;	;formula	C30H52O2;	;reaxys	2541314
chebi:107050				5-[(2-chlorophenoxy)methyl]-N-(2-thiazolyl)-2-furancarboxamide		C1=CC=C(C(=C1)OCC2=CC=C(O2)C(=O)NC3=NC=CS3)Cl	334.779	C15H11ClN2O3S	MXJRBSHPGJZFBQ-UHFFFAOYSA-N	InChI=1S/C15H11ClN2O3S/c16-11-3-1-2-4-12(11)20-9-10-5-6-13(21-10)14(19)18-15-17-7-8-22-15/h1-8H,9H2,(H,17,18,19)		chebi:35618		lincs	LSM-18404;	;formula	C15H11ClN2O3S
chebi:126158				N-[(3S,9R,10S)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		XJDNFUDAKLJUOC-XTQYNZLPSA-N	660.867	InChI=1S/C34H52N4O7S/c1-25-22-38(26(2)24-39)34(41)30-21-28(35-33(40)16-12-19-36(4)5)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-37(6)46(42,43)29-14-8-7-9-15-29/h7-9,14-15,17-18,21,25-27,32,39H,10-13,16,19-20,22-24H2,1-6H3,(H,35,40)/t25-,26+,27-,32-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3	C34H52N4O7S		chebi:24995		lincs	LSM-37725;	;formula	C34H52N4O7S
chebi:122743				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4	InChI=1S/C29H36N4O5S/c1-21-17-33(18-23-9-8-14-30-16-23)22(2)20-38-27-15-24(31-39(35,36)25-10-6-5-7-11-25)12-13-26(27)29(34)32(3)19-28(21)37-4/h5-16,21-22,28,31H,17-20H2,1-4H3/t21-,22+,28-/m1/s1	552.687	C29H36N4O5S	SLSVJKSFTBBFSH-RZIGYZOXSA-N		chebi:24995		lincs	LSM-34186;	;formula	C29H36N4O5S
chebi:110078				1-[[(2R,3S)-8-(3-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		C26H33N5O4	479.572	YVWHEBSLRQSAGP-BSRJHKFKSA-N	InChI=1S/C26H33N5O4/c1-5-9-28-26(34)30(4)15-23-17(2)14-31(18(3)16-32)25(33)22-11-21(13-29-24(22)35-23)20-8-6-7-19(10-20)12-27/h6-8,10-11,13,17-18,23,32H,5,9,14-16H2,1-4H3,(H,28,34)/t17-,18-,23-/m0/s1	CCCNC(=O)N(C)C[C@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC(=C3)C#N)[C@@H](C)CO)C				lincs	LSM-21505;	;formula	C26H33N5O4
chebi:71642				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc		Neu5Acalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H]5O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	Neu5Aca2-3Galb1-4(Fuca1-3)GlcNAcb1-3Galb1-4(Fuca1-3)GlcNAcb1-3Galb1-4(Fuca1-3)GlcNAcb	HRDFVVYVFCWVPR-XLGKCBSFSA-N	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminy-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine	InChI=1S/C71H118N4O51/c1-16-35(89)42(96)45(99)64(108-16)120-55-32(73-20(5)84)61(105)111-28(13-80)51(55)117-67-48(102)58(39(93)25(10-77)112-67)123-62-33(74-21(6)85)56(121-65-46(100)43(97)36(90)17(2)109-65)52(29(14-81)115-62)118-68-49(103)59(40(94)26(11-78)113-68)124-63-34(75-22(7)86)57(122-66-47(101)44(98)37(91)18(3)110-66)53(30(15-82)116-63)119-69-50(104)60(41(95)27(12-79)114-69)126-71(70(106)107)8-23(87)31(72-19(4)83)54(125-71)38(92)24(88)9-76/h16-18,23-69,76-82,87-105H,8-15H2,1-7H3,(H,72,83)(H,73,84)(H,74,85)(H,75,86)(H,106,107)/t16-,17-,18-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41-,42+,43+,44+,45-,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,59-,60-,61+,62-,63-,64-,65-,66-,67-,68-,69-,71-/m0/s1	1843.69280	C71H118N4O51	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc				pmid	19443021	25568069;	;formula	C71H118N4O51
chebi:94626				(2S,3S)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1,2,4-triazol-1-yl)-2-butanol		C16H14F3N5O	C[C@@H](C1=NC=NC=C1F)[C@@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O	InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16-/m0/s1	349.311	BCEHBSKCWLPMDN-QFYYESIMSA-N				lincs	LSM-5570;	;formula	C16H14F3N5O
chebi:75230				12(R)-HPETE(1-)		C20H31O4	(5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate	(5Z,8Z,10E,12R,14Z)-12-hydroperoxyeicosatetraenoate	InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1	335.45770	ZIOZYRSDNLNNNJ-ZYBDYUKJSA-M	CCCCC\\C=C/C[C@@H](OO)\\C=C\\C=C/C\\C=C/CCCC([O-])=O		chebi:76567	chebi:64012	chebi:57560		formula	C20H31O4
chebi:75091				aclacinomycin N		C42H55NO15	methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-alpha-L-lyxo-hexopyranosyl}-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate	MA 144 N1	InChI=1S/C42H55NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24-25,27-31,35,39-40,44-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,25-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1	CPUWOKRFRYWIHK-BPPBZOKFSA-N	Antibiotic MA 144N1	813.88380	CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC		chebi:25248	chebi:51286	chebi:26878		cas	64474-88-0;	;kegg	C18637;	;pmid	2759016	17395717	6929356;	;formula	C42H55NO15
chebi:111598				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		561.630	C30H35N5O6	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	YPMOLAXPZMKSMS-BVFVYWQFSA-N	InChI=1S/C30H35N5O6/c1-19-16-35(20(2)18-36)29(38)24-6-5-7-25(33-28(37)21-12-14-31-15-13-21)27(24)41-26(19)17-34(3)30(39)32-22-8-10-23(40-4)11-9-22/h5-15,19-20,26,36H,16-18H2,1-4H3,(H,32,39)(H,33,37)/t19-,20+,26-/m1/s1				lincs	LSM-23012;	;formula	C30H35N5O6
chebi:103918				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethyl-4-quinolinamine		InChI=1S/C19H18N2O2/c1-12-3-5-16-15(9-12)17(10-13(2)20-16)21-14-4-6-18-19(11-14)23-8-7-22-18/h3-6,9-11H,7-8H2,1-2H3,(H,20,21)	306.359	C19H18N2O2	NOGWKIKUGIOGRI-UHFFFAOYSA-N	CC1=CC2=C(C=C1)N=C(C=C2NC3=CC4=C(C=C3)OCCO4)C				lincs	LSM-15271;	;formula	C19H18N2O2
chebi:73626				7-(2-hydroxy-3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion		C18H24N6O8	Cc1nc2n(C)c3n(cnc3c(=O)n2c1CC(O)[C@H]([NH3+])C([O-])=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	CWZGXBPVGJVJRZ-YSZBBASGSA-N	452.41860	7-[(3S)-3-azaniumyl-3-carboxylato-2-hydroxypropyl]-4,6-dimethyl-3-(5-O-phosohono-beta-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one	OHyW-72	InChI=1S/C18H24N6O8/c1-6-7(3-8(26)10(19)17(30)31)24-15(29)11-14(22(2)18(24)21-6)23(5-20-11)16-13(28)12(27)9(4-25)32-16/h5,8-10,12-13,16,25-28H,3-4,19H2,1-2H3,(H,30,31)/t8?,9-,10+,12-,13-,16-/m1/s1				formula	C18H24N6O8
chebi:23890				ecdysone 25-O-D-glucopyranoside		Ecdysone 25-O-glucopyranoside	[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	YJBCWBWOULRKGL-OKFUDBSCSA-N	InChI=1S/C33H54O11/c1-16(21(35)8-9-30(2,3)44-29-28(41)27(40)26(39)25(15-34)43-29)17-7-11-33(42)19-12-22(36)20-13-23(37)24(38)14-31(20,4)18(19)6-10-32(17,33)5/h12,16-18,20-21,23-29,34-35,37-42H,6-11,13-15H2,1-5H3/t16-,17+,18-,20-,21+,23+,24-,25+,26+,27-,28+,29?,31+,32+,33+/m0/s1	(22R)-2beta,3beta,14,22-tetrahydroxy-6-oxo-5beta-cholest-7-en-25-yl D-glucopyranoside	626.77526	C33H54O11		chebi:35436		cas	112172-82-4;	;formula	C33H54O11
chebi:93014				3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-piperazinyl]sulfonyl]benzonitrile		C1CN(CCN1S(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=CC=CC(=C4)C#N	InChI=1S/C19H19N3O6S2/c20-14-15-2-1-3-16(12-15)29(23,24)21-6-8-22(9-7-21)30(25,26)17-4-5-18-19(13-17)28-11-10-27-18/h1-5,12-13H,6-11H2	C19H19N3O6S2	449.504	NIUFALZKBOMXQL-UHFFFAOYSA-N		chebi:35358		lincs	LSM-3289;	;formula	C19H19N3O6S2
chebi:16535		chebi:939	chebi:19386	chebi:11455		piperazine-2,5-dione		Diketopiperazine	Glycine anhydride	cyclo-(Gly-Gly)	O=C1CNC(=O)CN1	InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)	C4H6N2O2	2,5-Piperazinedione	2,5-Diazacyclohexane-1,4-dione	114.10272	piperazine-2,5-dione	2,5-Dioxopiperazine	BXRNXXXXHLBUKK-UHFFFAOYSA-N		chebi:65061	chebi:23449		wikipedia	Diketopiperazine;	;beilstein	112112;	;kegg	C02777;	;gmelin	217756;	;formula	C4H6N2O2;	;cas	106-57-0;	;pmid	24917118	12587880	24618890;	;knapsack	C00014894;	;reaxys	112112
chebi:91666				2-[3-[1-[[2-(3,4-dichlorophenyl)-1-oxoethyl]-methylamino]-2-(1-pyrrolidinyl)ethyl]phenoxy]acetic acid		C23H26Cl2N2O4	JKYJSFISYHSNOE-UHFFFAOYSA-N	465.370	InChI=1S/C23H26Cl2N2O4/c1-26(22(28)12-16-7-8-19(24)20(25)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)31-15-23(29)30/h4-8,11,13,21H,2-3,9-10,12,14-15H2,1H3,(H,29,30)	CN(C(CN1CCCC1)C2=CC(=CC=C2)OCC(=O)O)C(=O)CC3=CC(=C(C=C3)Cl)Cl		chebi:25384		lincs	LSM-1502;	;formula	C23H26Cl2N2O4
chebi:31901				Nicametate citrate		Nicametate citrate	C12H18N2O2.C6H8O7				cas	1641-74-3;	;kegg	D01232;	;formula	C12H18N2O2.C6H8O7
chebi:106629				1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		462.583	RPMIXOPEMBQBTD-FVJLSDCUSA-N	CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)OC[C@H]1C)C)OC)C	InChI=1S/C24H38N4O5/c1-8-22(29)28-12-16(4)21(32-7)13-27(6)23(30)19-11-18(26-24(31)25-15(2)3)9-10-20(19)33-14-17(28)5/h9-11,15-17,21H,8,12-14H2,1-7H3,(H2,25,26,31)/t16-,17+,21-/m0/s1	C24H38N4O5		chebi:24995		lincs	LSM-17987;	;formula	C24H38N4O5
chebi:48441				pyrimidine 2',3'-dideoxyribonucleoside		pyrimidine 2',3'-dideoxyribonucleosides		chebi:47945	chebi:68472		formula	
chebi:68519				17alpha(H),21beta(H)-bishomohopanol		InChI=1S/C32H56O/c1-22(10-8-21-33)23-13-18-29(4)24(23)14-19-31(6)26(29)11-12-27-30(5)17-9-16-28(2,3)25(30)15-20-32(27,31)7/h22-27,33H,8-21H2,1-7H3/t22?,23-,24-,25+,26-,27-,29+,30+,31-,32-/m1/s1	17alphaH,21betaH-bishomohopanol	C32H56O	[H][C@@]1(CC[C@@]2(C)[C@]1([H])CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]12C)C(C)CCCO	17alpha(H),21beta(H) bishomohopanol	PLFFHJWXOGYWPR-FVLDUDOASA-N	456.78640		chebi:15734		formula	C32H56O
chebi:110795				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		NVAZGCBIIWIDIP-FIKGOQFSSA-N	InChI=1S/C23H34N4O5S2/c1-6-34(29,30)25-18-7-8-20-19(11-18)23(28)26(4)13-21(31-5)16(2)12-27(17(3)15-32-20)14-22-24-9-10-33-22/h7-11,16-17,21,25H,6,12-15H2,1-5H3/t16-,17-,21-/m0/s1	510.673	C23H34N4O5S2	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C		chebi:24995		lincs	LSM-22239;	;formula	C23H34N4O5S2
chebi:72168				phosphatidylserine O-28:6(1-)		PS(O-28:6)	C34H55NO9P	PS O-28:6	652.7756	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	phosphatidylserine(O-28:6)		chebi:68490		formula	C34H55NO9P
chebi:70596				Penasin C		(2S,3S,4S)-4-Amino-2-[(7Z)-15-methyl-7-tetracosen-1-yl]tetrahydro-3-furanol	451.76840	CCCCCCCCCC(C)CCCCCC\\C=C/CCCCCC[C@@H]1OC[C@H](N)[C@@H]1O	C29H57NO2	InChI=1S/C29H57NO2/c1-3-4-5-6-13-16-19-22-26(2)23-20-17-14-11-9-7-8-10-12-15-18-21-24-28-29(31)27(30)25-32-28/h7-8,26-29,31H,3-6,9-25,30H2,1-2H3/b8-7-/t26?,27-,28-,29-/m0/s1	LHALRBGIUJQKFL-YKFISKPESA-N				pmid	20949915;	;formula	C29H57NO2
chebi:131992				5,6-EET(1-)		InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-	C20H31O3	4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoate	5,6-EpETrE	5,6-epoxy-(8Z,11Z,14Z)-eicosatrienoate	C(CCC)C/C=C\\C/C=C\\C/C=C\\CC1C(CCCC([O-])=O)O1	VBQNSZQZRAGRIX-QNEBEIHSSA-M	319.459	5,6-epoxy-(8Z,11Z,14Z)-icosatrienoate		chebi:131865		pmid	8631948;	;formula	C20H31O3
chebi:66030				7-hydroxy-5-hydroxymethyl-2H-benzo[1,4]thiazin-3-one		CZXYFHNORNVRJZ-UHFFFAOYSA-N	InChI=1S/C9H9NO3S/c11-3-5-1-6(12)2-7-9(5)10-8(13)4-14-7/h1-2,11-12H,3-4H2,(H,10,13)	C9H9NO3S	OCc1cc(O)cc2SCC(=O)Nc12	7-hydroxy-5-(hydroxymethyl)-2H-1,4-benzothiazin-3(4H)-one	211.23800		chebi:22743	chebi:24995		pmid	18603789;	;formula	C9H9NO3S;	;reaxys	18590033
chebi:78207				1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine(1-)		(9R)-2,2-dimethyl-6-oxido-11-oxo-9-[(palmitoyloxy)methyl]-5,7,10-trioxa-2-azonia-6-phosphanonadecan-19-oate 6-oxide	664.82830	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC([O-])=O	1-palmitoyl-2-(8-carboxylatooctanoyl)phosphatidylcholine(1-)	InChI=1S/C33H64NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(37)41-28-30(29-43-45(39,40)42-27-26-34(2,3)4)44-33(38)25-22-19-16-17-20-23-31(35)36/h30H,5-29H2,1-4H3,(H-,35,36,39,40)/p-1/t30-/m1/s1	GHQQYDSARXURNG-SSEXGKCCSA-M	1-hexadecanoyl-2-(8-carboxylatooctanoyl)-sn-glycero-3-phosphocholine(1-)	1-hexadecanoyl-2-(9-oxo-9-oxidononanoyl)-sn-glycero-3-phosphocholine(1-)	1-hexadecanoyl-2-nonadioyl-sn-glycero-3-phosphocholine	C33H63NO10P		chebi:62643	chebi:35757		formula	C33H63NO10P
chebi:98209				LSM-9588		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CN=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	RPGWXCDGQSLPTH-QFWOEDSFSA-N	526.670	InChI=1S/C32H38N4O3/c1-22-17-36(23(2)20-37)32(38)31-30(27-13-7-8-14-28(27)35(31)4)26-12-6-5-11-25(26)21-39-29(22)19-34(3)18-24-10-9-15-33-16-24/h5-16,22-23,29,37H,17-21H2,1-4H3/t22-,23+,29+/m0/s1	C32H38N4O3		chebi:46867		lincs	LSM-9588;	;formula	C32H38N4O3
chebi:119839				(2S)-2-[[[4-[(3-methylanilino)-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]-3-phenylpropanoic acid (phenylmethyl) ester		482.531	CC1=CC(=CC=C1)NC(=O)C2=C(NC=N2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4	C28H26N4O4	InChI=1S/C28H26N4O4/c1-19-9-8-14-22(15-19)31-26(33)24-25(30-18-29-24)27(34)32-23(16-20-10-4-2-5-11-20)28(35)36-17-21-12-6-3-7-13-21/h2-15,18,23H,16-17H2,1H3,(H,29,30)(H,31,33)(H,32,34)/t23-/m0/s1	JHRQHLQSBFCUSQ-QHCPKHFHSA-N				lincs	LSM-31283;	;formula	C28H26N4O4
chebi:80740				Glucofrangulin B		Cc1cc(O)c2C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O[C@]4(O)COC[C@]4(O)CO)cc3C(=O)c2c1	SOAOUDVXSAIAHD-XXLFKDOXSA-N	InChI=1S/C26H28O14/c1-10-2-12-17(14(29)3-10)21(32)18-13(19(12)30)4-11(40-26(36)9-37-8-25(26,35)7-28)5-15(18)38-24-23(34)22(33)20(31)16(6-27)39-24/h2-5,16,20,22-24,27-29,31,33-36H,6-9H2,1H3/t16-,20-,22+,23-,24-,25-,26-/m1/s1	C26H28O14	564.49210		chebi:37483		cas	14062-59-0;	;kegg	C16803;	;formula	C26H28O14
chebi:63016				nonyl phenoxypolyethoxylethanol		C9H13O2	branched alpha-(4-nonylphenyl)-omega-hydroxypoly(oxy-1,2-ethanediyl)	Tergitol-type NP-40	NP40	Polyethylene glycol mono(branched p-nonylphenyl) ether	Tergitol NP40	Nonylphenol Ethoxylate	153.19830		chebi:53223		cas	127087-87-0;	;wikipedia	NP-40;	;formula	C9H13O2
chebi:107603				3-methyl-N-[[(2-methyl-5-quinolinyl)amino]-sulfanylidenemethyl]benzamide		WLXSYJWBJDTIGA-UHFFFAOYSA-N	335.425	CC1=NC2=C(C=C1)C(=CC=C2)NC(=S)NC(=O)C3=CC(=CC=C3)C	C19H17N3OS	InChI=1S/C19H17N3OS/c1-12-5-3-6-14(11-12)18(23)22-19(24)21-17-8-4-7-16-15(17)10-9-13(2)20-16/h3-11H,1-2H3,(H2,21,22,23,24)				lincs	LSM-18959;	;formula	C19H17N3OS
chebi:43769				dodecyl beta-D-maltoside		CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	lauryl beta-D-maltoside	dodecyl beta-maltoside	510.61540	Dodecyl maltoside	C24H46O11	dodecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside	InChI=1S/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-23-21(31)19(29)22(16(14-26)34-23)35-24-20(30)18(28)17(27)15(13-25)33-24/h15-31H,2-14H2,1H3/t15-,16-,17-,18+,19-,20-,21-,22-,23-,24-/m1/s1	lauryl beta-maltoside	NLEBIOOXCVAHBD-QKMCSOCLSA-N	Lauryl maltoside	dodecyl alpha-D-glucopyranosyl-9(1->4)-beta-D-glucopyranoside				pdbechem	LMT;	;formula	C24H46O11;	;cas	69227-93-6;	;drugbank	DB03279;	;pmid	3465721	23931313	23076732	22385099;	;reaxys	1666280
chebi:70790				pentalenolactone(1-)		InChI=1S/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/p-1/t8-,10-,11+,14-,15-/m1/s1	pentalenolactone anion	arenaemycin E	pentalenolactone	C15H15O5	NUPNVWUYFVEAIT-UJJBCWTCSA-M	275.27660	(2R,4a'S,7'S,7a'R,9a'R)-6',7'-dimethyl-3'-oxo-1',7',7a',9a'-tetrahydrospiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylate	[H][C@@]12COC(=O)[C@]3(CO3)[C@@]11C=C(C)[C@@H](C)[C@@]1([H])C=C2C([O-])=O		chebi:35757		pmid	21284395;	;formula	C15H15O5;	;metacyc	CPD-13619
chebi:74990				Tyr-Gly		L-tyrosylglycine	C11H14N2O4	Tyrosyl-Glycine	HPYDSVWYXXKHRD-VIFPVBQESA-N	tyrosylglycine	238.23990	L-Tyr-Gly	InChI=1S/C11H14N2O4/c12-9(11(17)13-6-10(15)16)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,17)(H,15,16)/t9-/m0/s1	N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(O)=O	YG		chebi:46761		hmdb	HMDB29105;	;reaxys	2142807;	;formula	C11H14N2O4
chebi:97063				N-[(4R,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		497.584	JFYAEFCKASRCBE-GLDPYIMESA-N	InChI=1S/C27H35N3O6/c1-18-14-30(26(32)20-9-7-6-8-10-20)19(2)16-36-23-12-11-21(28-25(31)17-34-4)13-22(23)27(33)29(3)15-24(18)35-5/h6-13,18-19,24H,14-17H2,1-5H3,(H,28,31)/t18-,19+,24-/m0/s1	C27H35N3O6	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-8442;	;formula	C27H35N3O6
chebi:49618		chebi:33518	chebi:49617	chebi:49619		gadolinium(3+)		Gd(3+)	gadolinium(3+)	GADOLINIUM ION	gadolinium(III) cation	gadolinium(3+) ion	157.25000	InChI=1S/Gd/q+3	RJOJUSXNYCILHH-UHFFFAOYSA-N	[Gd+3]	Gd				cas	22541-19-1;	;pdbechem	GD;	;gmelin	15988;	;formula	157.25000	Gd
chebi:70325				6-epi-clusianone, (rel)-		rel-(1R,5R,7R)-3-benzoyl-4-hydroxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione	CC(C)=CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccccc3)=C2O)C1(C)C	C33H42O4	InChI=1S/C33H42O4/c1-21(2)14-15-25-20-32(18-16-22(3)4)28(35)26(27(34)24-12-10-9-11-13-24)29(36)33(30(32)37,31(25,7)8)19-17-23(5)6/h9-14,16-17,25,35H,15,18-20H2,1-8H3/t25-,32-,33+/m1/s1	JXKKYQPCNJMAHZ-BJEYHHSBSA-N	502.68420				chemspider	23326959;	;pmid	21028890;	;formula	C33H42O4
chebi:79405				6alpha,17-Dimethyl-5alpha-androstane-3beta,17beta-diol		C21H36O2	C[C@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@H]12	320.50930	JGPUZUZZOULXJW-VLWKOFFBSA-N	InChI=1S/C21H36O2/c1-13-11-15-16(19(2)8-5-14(22)12-18(13)19)6-9-20(3)17(15)7-10-21(20,4)23/h13-18,22-23H,5-12H2,1-4H3/t13-,14-,15+,16-,17-,18+,19+,20-,21-/m0/s1				kegg	C14878;	;formula	C21H36O2
chebi:25312				3-methylmalic acid		148.11402	NPYQJIHHTGFBLN-UHFFFAOYSA-N	C5H8O5	CC(C(O)C(O)=O)C(O)=O	InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)	2-hydroxy-3-methylsuccinic acid	beta-methylmalate	2-hydroxy-3-methylbutanedioic acid		chebi:35692		cas	608-41-3;	;beilstein	1773280;	;pmid	19343532	24334609;	;formula	C5H8O5;	;reaxys	1773280
chebi:68422				plakortone P		InChI=1S/C26H36O3/c1-25(21-26(2)23(28-25)20-24(27)29-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h7,9,11-14,16-18,23H,3-6,8,10,15,19-21H2,1-2H3/b9-7+,16-12+/t23-,25-,26-/m0/s1	396.56220	(3aS,5S,6aS)-5,6a-dimethyl-5-[(9E,11E)-12-phenyldodeca-9,11-dien-1-yl]tetrahydrofuro[3,2-b]furan-2(3H)-one	C26H36O3	[H][C@]12CC(=O)O[C@@]1(C)C[C@](C)(CCCCCCCC\\C=C\\C=C\\c1ccccc1)O2	LGZDFDBLNWEDBR-NZGJWSFPSA-N		chebi:37581		reaxys	21309198;	;formula	C26H36O3;	;pmid	21261297
chebi:127326				1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-propyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-(4-morpholinyl)ethanone		CCCN1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)CN5CCOCC5	InChI=1S/C25H36N4O4/c1-4-7-28-15-25(16-28)17-29(22(31)13-27-8-10-33-11-9-27)21(14-30)24-23(25)19-6-5-18(32-3)12-20(19)26(24)2/h5-6,12,21,30H,4,7-11,13-17H2,1-3H3/t21-/m1/s1	456.579	HIPSJZYQFKBJPS-OAQYLSRUSA-N	C25H36N4O4				lincs	LSM-38885;	;formula	C25H36N4O4
chebi:61076				belinostat		N-Hydroxy-3-(3-(phenylsulfamoyl)phenyl)prop-2-enamide	ONC(=O)\\C=C\\c1cccc(c1)S(=O)(=O)Nc1ccccc1	(2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]acrylamide	InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+	C15H14N2O4S	NCNRHFGMJRPRSK-MDZDMXLPSA-N	belinostat	(2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide	PXD101	318.34800		chebi:35358	chebi:24650		wikipedia	Belinostat;	;kegg	D08870;	;formula	C15H14N2O4S;	;cas	414864-00-9;	;pmid	25189481	24918834	24369094	25389633	23644904	25368524	25404094	24020452	25134672	25611313	23475695	25446119	23382909	25483416	25433307	24800886	25673888;	;reaxys	10087570
chebi:67967				(3S,3'S,4S,4'S,5R)-10,10'-dihydroxy-7,7',9,9'-tetramethoxy-3,3'-dimethyl-3,3',4,4'-tetrahydro-1H,1'H-5,5'-bibenzo[g]isochromene-4,4'-diyl diacetate		C36H38O12	662.67970	PEDZYCDSAWVMRN-DZEHZSJLSA-N	COc1cc(OC)c2c(O)c3CO[C@@H](C)[C@@H](OC(C)=O)c3c(-c3c4[C@H](OC(C)=O)[C@H](C)OCc4c(O)c4c(OC)cc(OC)cc34)c2c1	InChI=1S/C36H38O12/c1-15-35(47-17(3)37)31-23(13-45-15)33(39)27-21(9-19(41-5)11-25(27)43-7)29(31)30-22-10-20(42-6)12-26(44-8)28(22)34(40)24-14-46-16(2)36(32(24)30)48-18(4)38/h9-12,15-16,35-36,39-40H,13-14H2,1-8H3/t15-,16-,35+,36+/m0/s1				pmid	21473608;	;formula	C36H38O12
chebi:87688				ethyl 2-heptenoate		InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h7-8H,3-6H2,1-2H3	ethyl hept-2-enoate	C9H16O2	CYLQPOIZDBIXFP-UHFFFAOYSA-N	156.222	CCCCC(=CC(OCC)=O)[H]		chebi:78206		reaxys	1752579;	;formula	C9H16O2
chebi:122008				N-(1,5-dimethyl-4-pyrazolyl)-3-phenyl-2-propen-1-imine		C14H15N3	InChI=1S/C14H15N3/c1-12-14(11-16-17(12)2)15-10-6-9-13-7-4-3-5-8-13/h3-11H,1-2H3	CC1=C(C=NN1C)N=CC=CC2=CC=CC=C2	225.290	RZKONRBUXFZTJI-UHFFFAOYSA-N				lincs	LSM-33451;	;formula	C14H15N3
chebi:108990				1-phenylmethoxy-4-prop-2-enoxyquinoxaline-2,3-dione		324.331	XGHLVBQDIWWVSQ-UHFFFAOYSA-N	C18H16N2O4	InChI=1S/C18H16N2O4/c1-2-12-23-19-15-10-6-7-11-16(15)20(18(22)17(19)21)24-13-14-8-4-3-5-9-14/h2-11H,1,12-13H2	C=CCON1C2=CC=CC=C2N(C(=O)C1=O)OCC3=CC=CC=C3				lincs	LSM-20388;	;formula	C18H16N2O4
chebi:73517				Gly-Tyr		XBGGUPMXALFZOT-VIFPVBQESA-N	C11H14N2O4	G-Y	InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1	Gly-L-Tyr	238.23990	glycyl-L-tyrosine	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	GY		chebi:46761		cas	658-79-7;	;hmdb	HMDB28853;	;reaxys	2700715;	;formula	C11H14N2O4
chebi:109987				N-[[(2R,3R)-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		InChI=1S/C24H30FN3O5/c1-15-11-28(16(2)13-29)24(31)19-9-17(18-7-5-6-8-20(18)25)10-26-23(19)33-21(15)12-27(3)22(30)14-32-4/h5-10,15-16,21,29H,11-14H2,1-4H3/t15-,16-,21+/m1/s1	C24H30FN3O5	459.511	PQYRKZJHUJLFNK-ZOCZFRKYSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO				lincs	LSM-21414;	;formula	C24H30FN3O5
chebi:63837				pregn-5-ene-3,20-dione		314.46170	C21H30O2	5-pregnene-3,20-dione	MNRHZPCIEGLWGK-LEKSSAKUSA-N	[H][C@@]12CC=C3CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O	pregn-5-ene-3,20-dione	InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,16-19H,5-12H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1		chebi:47907	chebi:36885		cas	1236-09-5;	;beilstein	3102499;	;reaxys	3102499;	;formula	C21H30O2
chebi:124429				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	C29H33N5O6	InChI=1S/C29H33N5O6/c1-18-13-34(19(2)16-35)29(37)21-5-4-6-22(32-28(36)23-12-30-9-10-31-23)27(21)40-26(18)15-33(3)14-20-7-8-24-25(11-20)39-17-38-24/h4-12,18-19,26,35H,13-17H2,1-3H3,(H,32,36)/t18-,19+,26-/m0/s1	AIGHFSCVNSRQGM-ANSQWYIGSA-N	547.603				lincs	LSM-35871;	;formula	C29H33N5O6
chebi:97704				methyl 2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate		458.529	VIAXYKVUXVILCJ-MOXGXCLJSA-N	C23H26N2O6S	InChI=1S/C23H26N2O6S/c1-25-18-7-6-15(11-22(27)29-2)31-20(18)13-30-19-8-5-14(10-17(19)23(25)28)24-21(26)12-16-4-3-9-32-16/h3-5,8-10,15,18,20H,6-7,11-13H2,1-2H3,(H,24,26)/t15-,18+,20-/m1/s1	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)OC				lincs	LSM-9083;	;formula	C23H26N2O6S
chebi:120533				2-(4-methoxyphenyl)-N-[4-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide		XANXVUBMCHUEIU-UHFFFAOYSA-N	InChI=1S/C26H25N3O6/c1-31-20-11-5-16(6-12-20)13-23(30)27-19-9-7-17(8-10-19)25-28-26(35-29-25)18-14-21(32-2)24(34-4)22(15-18)33-3/h5-12,14-15H,13H2,1-4H3,(H,27,30)	475.494	COC1=CC=C(C=C1)CC(=O)NC2=CC=C(C=C2)C3=NOC(=N3)C4=CC(=C(C(=C4)OC)OC)OC	C26H25N3O6				lincs	LSM-31976;	;formula	C26H25N3O6
chebi:93911				5-[amino(carboxy)methyl]-4-methyl-2-thiophenecarboxylic acid		C8H9NO4S	KOMWRBFEDDEWEP-UHFFFAOYSA-N	215.228	CC1=C(SC(=C1)C(=O)O)C(C(=O)O)N	InChI=1S/C8H9NO4S/c1-3-2-4(7(10)11)14-6(3)5(9)8(12)13/h2,5H,9H2,1H3,(H,10,11)(H,12,13)		chebi:33704		lincs	LSM-4489;	;formula	C8H9NO4S
chebi:59035				5-(dimethylamino)-N-(4-nitrosobenzyl)naphthalene-1-sulfonamide		DNS-4NSBA	C19H19N3O3S	5-(dimethylamino)-N-(4-nitrosobenzyl)naphthalene-1-sulfonamide	DNSBA-NO	369.43700	CN(C)c1cccc2c(cccc12)S(=O)(=O)NCc1ccc(cc1)N=O	InChI=1S/C19H19N3O3S/c1-22(2)18-7-3-6-17-16(18)5-4-8-19(17)26(24,25)20-13-14-9-11-15(21-23)12-10-14/h3-12,20H,13H2,1-2H3	5-(dimethylamino)-N-[(4-nitrosophenyl)methyl]naphthalene-1-sulfonamide	XKTQDSMBOPQHOR-UHFFFAOYSA-N		chebi:35358		pmid	16308284	22342371;	;formula	C19H19N3O3S
chebi:91597				benzoic acid [3,4-dibenzoyloxy-5-(2,4-dioxo-5-propan-2-yl-1-pyrimidinyl)-2-oxolanyl]methyl ester		InChI=1S/C33H30N2O9/c1-20(2)24-18-35(33(40)34-28(24)36)29-27(44-32(39)23-16-10-5-11-17-23)26(43-31(38)22-14-8-4-9-15-22)25(42-29)19-41-30(37)21-12-6-3-7-13-21/h3-18,20,25-27,29H,19H2,1-2H3,(H,34,36,40)	GCKODGMYILQELF-UHFFFAOYSA-N	C33H30N2O9	CC(C)C1=CN(C(=O)NC1=O)C2C(C(C(O2)COC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5	598.601		chebi:26440		lincs	LSM-1403;	;formula	C33H30N2O9
chebi:108060				LSM-19437		460.501	C21H17FN2O5S2	InChI=1S/C21H17FN2O5S2/c22-8-3-1-7(2-4-8)12-13-9-5-10(16(13)30-18-17(12)31-21(29)23-18)15-14(9)19(27)24(20(15)28)6-11(25)26/h1-4,9-10,12-16H,5-6H2,(H,23,29)(H,25,26)	C1C2C3C(C1C4C2C(=O)N(C4=O)CC(=O)O)SC5=C(C3C6=CC=C(C=C6)F)SC(=O)N5	XPYPCAVHRVTFLO-UHFFFAOYSA-N				lincs	LSM-19437;	;formula	C21H17FN2O5S2
chebi:69308				Leubethanol		286.45160	C20H30O	[H][C@]1(CC[C@@H](C)c2c(O)cc(C)cc12)[C@@H](C)CCC=C(C)C	InChI=1S/C20H30O/c1-13(2)7-6-8-15(4)17-10-9-16(5)20-18(17)11-14(3)12-19(20)21/h7,11-12,15-17,21H,6,8-10H2,1-5H3/t15-,16+,17-/m0/s1	WQVJUBFKFCDYDQ-BBWFWOEESA-N	(5S,8R)-3,8-Dimethyl-5-[(2S)-6-methyl-5-hepten-2-yl]-5,6,7,8-tetrahydro-1-naphthalinol				pmid	21859082;	;formula	C20H30O
chebi:113962				(2S,3S)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(3-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		490.638	C29H38N4O3	InChI=1S/C29H38N4O3/c1-21-17-33(22(2)20-34)29(35)26-14-24(12-11-23-8-5-4-6-9-23)16-31-28(26)36-27(21)19-32(3)18-25-10-7-13-30-15-25/h7,10,13-16,21-23,27,34H,4-6,8-9,17-20H2,1-3H3/t21-,22-,27+/m0/s1	NDPUBMYQFYUKKS-BCQCSXDESA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@@H]1CN(C)CC4=CN=CC=C4)[C@@H](C)CO		chebi:35618		lincs	LSM-25394;	;formula	C29H38N4O3
chebi:116029				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CC=NC=C5	VDJCKUULTDNAAX-GNMOFYLKSA-N	573.708	InChI=1S/C31H35N5O4S/c1-20-16-36(17-22-11-13-32-14-12-22)21(2)19-40-26-10-9-23(15-24(26)31(38)35(3)18-27(20)39-4)33-29(37)30-34-25-7-5-6-8-28(25)41-30/h5-15,20-21,27H,16-19H2,1-4H3,(H,33,37)/t20-,21-,27+/m1/s1	C31H35N5O4S		chebi:24995		lincs	LSM-27485;	;formula	C31H35N5O4S
chebi:126942				(3R,6aR,8S,10aR)-N-(4-chlorophenyl)-3-hydroxy-8-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		502.991	C25H31ClN4O5	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)NC3=CC=C(C=C3)Cl)O)O[C@@H]1CC(=O)NCCC4=CC=NC=C4	FBDAABQSIPDTIW-ACESQOTJSA-N	InChI=1S/C25H31ClN4O5/c26-18-1-3-19(4-2-18)29-25(33)30-14-20(31)15-34-16-23-22(30)6-5-21(35-23)13-24(32)28-12-9-17-7-10-27-11-8-17/h1-4,7-8,10-11,20-23,31H,5-6,9,12-16H2,(H,28,32)(H,29,33)/t20-,21+,22-,23+/m1/s1				lincs	LSM-38505;	;formula	C25H31ClN4O5
chebi:32066				Prothionamide		C9H12N2S	Prothionamide				cas	14222-60-7;	;kegg	D01195;	;formula	C9H12N2S
chebi:107161				1-(4-ethylphenyl)-3-[1-(phenylmethyl)-4-piperidinyl]thiourea		FFRXGZVWUXIOFC-UHFFFAOYSA-N	CCC1=CC=C(C=C1)NC(=S)NC2CCN(CC2)CC3=CC=CC=C3	353.526	InChI=1S/C21H27N3S/c1-2-17-8-10-19(11-9-17)22-21(25)23-20-12-14-24(15-13-20)16-18-6-4-3-5-7-18/h3-11,20H,2,12-16H2,1H3,(H2,22,23,25)	C21H27N3S				lincs	LSM-18515;	;formula	C21H27N3S
chebi:72693				octadecadienal		octadecadienals		chebi:72692		pmid	23078175
chebi:70992				strospeside		3beta-(6-deoxy-3-O-methyl-beta-D-galactopyranosyloxy)-14,16beta-dihydroxy-5beta-card-20(22)-enolide	gitoxigenin 3-O-beta-D-digitalopyranoside	550.68080	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1O	CPFNIKYEDJFRAT-RVPZLBNISA-N	InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-7-9-28(2)17(12-18)5-6-20-19(28)8-10-29(3)23(16-11-22(32)37-14-16)21(31)13-30(20,29)35/h11,15,17-21,23-27,31,33-35H,5-10,12-14H2,1-4H3/t15-,17-,18+,19+,20-,21+,23+,24+,25-,26+,27+,28+,29-,30+/m1/s1	C30H46O9		chebi:38092		cas	595-21-1;	;pmid	14167731	4382226	14097562	14062709	14010680	5294549	4402462	13858948	7739045;	;formula	C30H46O9;	;reaxys	3659140
chebi:64530				brevianamide F		tryptophan-proline diketopiperazine	cyclo-L-Trp-L-Pro	[H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC2=O	283.32510	L-tryptophyl-L-proline cyclic anhydride	L-prolyl-L-tryptophan anhydride	C16H17N3O2	cyclo-L-tryptophanyl-L-proline	InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/t13-,14-/m0/s1	(3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione	brevianamide F	cyclo-(Trp-Pro)	RYFZBPVMVYTEKZ-KBPBESRZSA-N		chebi:46761		cas	38136-70-8;	;reaxys	625131;	;formula	C16H17N3O2;	;pmid	7697760	19373974	19662574	12369454	12946134	11058035	19842066	12542896	21105662	16000710	16755625	17464044
chebi:107080				LSM-18434		C27H26N4O2	JQHNFXIODXZHQN-UHFFFAOYSA-N	438.522	C1COCCN1CCN2C=NC3=C(C2=N)C(C4=C(O3)C=CC5=CC=CC=C54)C6=CC=CC=C6	InChI=1S/C27H26N4O2/c28-26-25-23(20-7-2-1-3-8-20)24-21-9-5-4-6-19(21)10-11-22(24)33-27(25)29-18-31(26)13-12-30-14-16-32-17-15-30/h1-11,18,23,28H,12-17H2				lincs	LSM-18434;	;formula	C27H26N4O2
chebi:62631				coproporphyrinogen I(4-)		InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4	3,3',3'',3'''-(3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrayl)tetrapropanoate	C36H40N4O8	coproporphyrinogen I	656.72480	Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O	WIUGGJKHYQIGNH-UHFFFAOYSA-J	3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropionate	3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropanoate				formula	C36H40N4O8
chebi:60821				streptothricin F		NRAUADCLPJTGSF-VLSXYIQESA-N	InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1	streptothricin	streptothricin VI	[H][C@]12N\\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCN	502.52210	antibiotic S 15-1A	yazumycin A	C19H34N8O8	4-O-carbamoyl-2-deoxy-2-{[(3S)-3,6-diaminohexanoyl]amino}-N-[(3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]-beta-D-gulopyranosylamine	racemomycin A		chebi:26789		cas	3808-42-2;	;pmid	19897889	16641084;	;formula	C19H34N8O8;	;reaxys	6031385
chebi:73178				acibenzolar-S-methyl		benzo-(1,2,3)-thiadiazole-7-carbothioic acid S-methyl ester	7-(methylthiocarbonyl)-benzo-1,2,3-thiadiazole	1,2,3-benzothiadiazole-7-carboxlic acid thiomethyl ester	210.27600	S-methyl 1,2,3-benzothiadiazole-7-carbothioate	BTH	C8H6N2OS2	InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3	CSC(=O)c1cccc2nnsc12	UELITFHSCLAHKR-UHFFFAOYSA-N	Actigard	S-methyl benzo[1,2,3]thiadiazole-7-carbothioate		chebi:51277		wikipedia	Acibenzolar-S-methyl;	;pesticides	acibenzolar-s-methyl;	;formula	C8H6N2OS2;	;cas	135158-54-2;	;agr	IND44133747	IND44452869	IND44438913	IND44148919	IND44133762	IND44136158;	;pmid	20377227	20730989	22456950	20652832	22595304	19265983	11838287	21726155	20621100	22928310;	;reaxys	8055445
chebi:59194				2-iminio-3-(7-chloroindol-3-yl)propionate		3-(7-chloroindol-3-yl)-2-iminopropanoate	C11H9ClN2O2	3-(7-chloro-1H-indol-3-yl)-2-iminiopropanoate	[O-]C(=O)C(=[NH2+])Cc1c[nH]c2c(Cl)cccc12	InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,13-14H,4H2,(H,15,16)	RZLZHCIMBPNTHP-UHFFFAOYSA-N	236.65400				formula	C11H9ClN2O2
chebi:130888				LSM-42437		InChI=1S/C25H31N3O2/c1-2-6-19-8-10-21(11-9-19)25-22-17-27(13-3-4-14-28(22)23(25)18-29)24(30)15-20-7-5-12-26-16-20/h2,5-12,16,22-23,25,29H,3-4,13-15,17-18H2,1H3/t22-,23+,25+/m1/s1	C25H31N3O2	CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CN=CC=C4	GUCNCJYSBNWKMH-CUYJMHBOSA-N	405.533				lincs	LSM-42437;	;formula	C25H31N3O2
chebi:4488				diallyl disulfide		3-(prop-2-en-1-yldisulfanyl)prop-1-ene	3-(allyldisulfanyl)-1-propene	C6H10S2	146.27560	InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2	Diallyl disulfide	3,3'-dithiobis(prop-1-ene)	3,3'-disulfanediylbis(prop-1-ene)	diallyl disulphide	2-propenyl disulphide	PFRGXCVKLLPLIP-UHFFFAOYSA-N	allyl disulfide	4,5-dithia-1,7-octadiene	C=CCSSCC=C		chebi:35489		wikipedia	Diallyl_disulfide;	;beilstein	1699241;	;kegg	C08369;	;hmdb	HMDB33966;	;gmelin	217847;	;formula	C6H10S2;	;cas	2179-57-9;	;pmid	16462049	17534841	11375895;	;knapsack	C00001243;	;reaxys	1699241
chebi:129272				(6S,7R,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		CC1=CC=CC=C1C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)S(=O)(=O)C	400.493	IMRBVWRRZLZKRA-SVFBPWRDSA-N	InChI=1S/C21H24N2O4S/c1-14-5-3-4-6-17(14)15-7-9-16(10-8-15)21-18-11-22(28(2,26)27)12-20(25)23(18)19(21)13-24/h3-10,18-19,21,24H,11-13H2,1-2H3/t18-,19+,21-/m1/s1	C21H24N2O4S				lincs	LSM-40823;	;formula	C21H24N2O4S
chebi:130941				(1R,2aR,8bR)-2-(cyclohexylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		371.517	InChI=1S/C22H33N3O2/c1-2-12-23-22(27)25-14-19-21(17-10-6-7-11-18(17)25)20(15-26)24(19)13-16-8-4-3-5-9-16/h6-7,10-11,16,19-21,26H,2-5,8-9,12-15H2,1H3,(H,23,27)/t19-,20-,21+/m0/s1	NNCUELMFBOQLAJ-PCCBWWKXSA-N	C22H33N3O2	CCCNC(=O)N1C[C@H]2[C@H]([C@@H](N2CC3CCCCC3)CO)C4=CC=CC=C41				lincs	LSM-42489;	;formula	C22H33N3O2
chebi:82433				4H-Cyclopenta[def]chrysene		C19H12	GTDQLJVKXFXBMM-UHFFFAOYSA-N	InChI=1S/C19H12/c1-2-7-16-13(4-1)10-15-11-14-6-3-5-12-8-9-17(16)19(15)18(12)14/h1-10H,11H2	C1c2cccc3ccc4c(c1cc1ccccc41)c23	240.29860				cas	202-98-2;	;kegg	C19380;	;formula	C19H12
chebi:15507		chebi:22825	chebi:10346	chebi:12391		beta-alanyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-aminopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	S-beta-alanyl-CoA	S-beta-Ala-CoA	S-beta-Alanyl-coenzym-A	838.61334	RUWSXZUPLIXLGD-IEXPHMLFSA-N	beta-alanyl-CoA	3-aminopropionyl-CoA	3-aminopropionyl-coenzyme A	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCN	beta-aminopropionyl-CoA	beta-Alanyl-CoA	InChI=1S/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1	C24H41N8O17P3S	beta-aminopropionyl-coenzyme A	beta-alanyl-coenzyme A	S-beta-alanyl-coenzyme-A		chebi:17984		kegg	C02335;	;hmdb	HMDB06805;	;pmid	13064	15670161	6788773;	;formula	C24H41N8O17P3S;	;reaxys	78295
chebi:118356				3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]benzenesulfonamide		C1CCN(CC1)C(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	C19H27FN2O5S	KSBPLIKBKJINFF-KBAYOESNSA-N	InChI=1S/C19H27FN2O5S/c20-14-5-4-6-16(11-14)28(25,26)21-17-8-7-15(27-18(17)13-23)12-19(24)22-9-2-1-3-10-22/h4-6,11,15,17-18,21,23H,1-3,7-10,12-13H2/t15-,17-,18-/m1/s1	414.493				lincs	LSM-29805;	;formula	C19H27FN2O5S
chebi:20596				5-methoxyaminomethyl-2-thiouridine		CONCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O	319.33400	RJUNHHFZFRMZQQ-FDDDBJFASA-N	InChI=1S/C11H17N3O6S/c1-19-12-2-5-3-14(11(21)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,21)/t6-,7-,8-,10-/m1/s1	5-[(methoxyamino)methyl]-1-(beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one	C11H17N3O6S		chebi:26978		reaxys	22844922;	;formula	C11H17N3O6S
chebi:118489				1-(4-chlorophenyl)-3-[(2S,3S,6R)-6-[2-[4-(2-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		DFXHLBQSDWHRLL-PIPMEXSNSA-N	473.929	C1C[C@@H]([C@H](O[C@H]1CCN2C=C(N=N2)C3=CC=CC=C3F)CO)NC(=O)NC4=CC=C(C=C4)Cl	C23H25ClFN5O3	InChI=1S/C23H25ClFN5O3/c24-15-5-7-16(8-6-15)26-23(32)27-20-10-9-17(33-22(20)14-31)11-12-30-13-21(28-29-30)18-3-1-2-4-19(18)25/h1-8,13,17,20,22,31H,9-12,14H2,(H2,26,27,32)/t17-,20+,22-/m1/s1				lincs	LSM-29938;	;formula	C23H25ClFN5O3
chebi:39453				9-undecenoic acid		Undec-9-ensaeure	9-undecenoic acids	9-Undecensaeure	undec-9-enoic acid	acide 9-undecenoique	184.27530	C11H20O2	undec-9-enoic acids	Undecen-9-saeure	QDRSJFZQMOOSAF-UHFFFAOYSA-N	9-hendecenoic acid	InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)	acido 9-undecenoico	C11:1, n-2	[H]C(C)=CCCCCCCCC(O)=O	11:1, n-2		chebi:39448		beilstein	1723194;	;reaxys	1723194;	;formula	C11H20O2;	;lipid_maps_instance	LMFA01030035
chebi:114834				N4-(2-furanylmethyl)-N2-(3-methylphenyl)-6-(4-morpholinyl)-1,3,5-triazine-2,4-diamine		InChI=1S/C19H22N6O2/c1-14-4-2-5-15(12-14)21-18-22-17(20-13-16-6-3-9-27-16)23-19(24-18)25-7-10-26-11-8-25/h2-6,9,12H,7-8,10-11,13H2,1H3,(H2,20,21,22,23,24)	CC1=CC(=CC=C1)NC2=NC(=NC(=N2)N3CCOCC3)NCC4=CC=CO4	C19H22N6O2	XRIFRYRAMVQYND-UHFFFAOYSA-N	366.418		chebi:23665		lincs	LSM-26296;	;formula	C19H22N6O2
chebi:69931				3-Formyl-1-hydroxy-7-methoxycarbazole		241.24200	C14H11NO3	COc1ccc2c(c1)[nH]c1c(O)cc(C=O)cc21	KVGOXKTZYBQADZ-UHFFFAOYSA-N	InChI=1S/C14H11NO3/c1-18-9-2-3-10-11-4-8(7-16)5-13(17)14(11)15-12(10)6-9/h2-7,15,17H,1H3				pmid	21302964;	;formula	C14H11NO3
chebi:68070				chrysogeside B		726.03550	C41H75NO9	InChI=1S/C41H75NO9/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-9-7-5-2/h24-25,27-29,33-39,41,43-48H,4-23,26,30-31H2,1-3H3,(H,42,49)/b28-25+,29-24+,32-27+/t33-,34+,35+,36+,37+,38-,39+,41+/m0/s1	CCCCCCCCCCCCCCC\\C=C\\[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CC\\C=C(/C)CCCCCC	ZVSKJEHFCITPQT-XCEJTAPFSA-N	(2R,3E)-N-[(2S,3R,4E,8E)-1-(beta-D-glucopyranosyloxy)-3-hydroxy-9-methylpentadeca-4,8-dien-2-yl]-2-hydroxynonadec-3-enamide		chebi:83264		pmid	21381678;	;formula	C41H75NO9;	;reaxys	21559830
chebi:106888				1-[(3R,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C30H50N4O5	546.743	NMRMJZSCUHLPQY-TUEWKVEFSA-N	InChI=1S/C30H50N4O5/c1-20(2)31-30(37)32-25-12-13-27-26(15-25)29(36)34(22(4)19-35)16-21(3)28(18-33(6)17-24-10-11-24)38-14-8-7-9-23(5)39-27/h12-13,15,20-24,28,35H,7-11,14,16-19H2,1-6H3,(H2,31,32,37)/t21-,22+,23+,28+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CC3		chebi:24995		lincs	LSM-18242;	;formula	C30H50N4O5
chebi:20415				4-hydroxymethylsalicylic acid		4-hydroxymethyl-2-hydroxybenzoic acid	InChI=1S/C8H8O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3,9-10H,4H2,(H,11,12)	168.14670	2-hydroxy-4-(hydroxymethyl)benzoic acid	OCc1ccc(C(O)=O)c(O)c1	2-Hydroxy-4-hydroxymethylbenzoic acid	DSQWHAJLUOQMFI-UHFFFAOYSA-N	C8H8O4		chebi:25389		cas	106420-93-3;	;kegg	C14109;	;reaxys	15728199;	;formula	C8H8O4
chebi:66519				halisphingosine A		QSBHSPFCUOHNKQ-AMZBRUSGSA-N	(2R,3R,6R,7Z)-2-aminooctadec-7-en-1,3,6-triol	CCCCCCCCCC\\C=C/[C@H](O)CC[C@@H](O)[C@H](N)CO	C18H37NO3	315.49130	InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16(21)13-14-18(22)17(19)15-20/h11-12,16-18,20-22H,2-10,13-15,19H2,1H3/b12-11-/t16-,17+,18+/m0/s1		chebi:22478		pmid	23268569;	;formula	C18H37NO3;	;reaxys	23486647
chebi:62939				beta-D-Galp-(1->6)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		C37H66NO18R	N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	N-[(2S,3R,4E)-1-{[beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->4)-beta-D-glucosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	812.91580	beta-D-Gal-(1->6)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		chebi:36508		pmid	14638629;	;formula	C37H66NO18R
chebi:123473				2-[(2R,5S,6R)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		455.504	C24H29N3O6	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	InChI=1S/C24H29N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-7,10-11,15,18-19,22,28H,8-9,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18+,19-,22-/m0/s1	IDXOYAHYVHCYJQ-AKYGZRSFSA-N				lincs	LSM-34915;	;formula	C24H29N3O6
chebi:86020				20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA(4-)		3-keto-20-methylpregna-4,17-dien-21-oyl-CoA(4-)	1087.96100	3-keto-20-methylpregna-4,17-dien-21-oyl-coenzyme A(4-)	20-methyl-3-oxopregna-4,17-dien-21-oyl-coenzyme A(4-)	CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	C43H60N7O18P3S	3-oxo-23,24-bisnor-chol-4,17-dien-22-oyl-CoA	UCGYLLKGKGOQIG-ALDOYEBZSA-J	InChI=1S/C43H64N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-22,26,28-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t26-,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1		chebi:131622		formula	C43H60N7O18P3S
chebi:119265				LSM-30714		InChI=1S/C33H37FN4O4/c1-21-17-38(22(2)19-39)32(40)31-30(27-14-7-8-15-28(27)37(31)4)26-13-6-5-10-23(26)20-42-29(21)18-36(3)33(41)35-25-12-9-11-24(34)16-25/h5-16,21-22,29,39H,17-20H2,1-4H3,(H,35,41)/t21-,22-,29+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)F)C5=CC=CC=C5N2C)[C@H](C)CO	C33H37FN4O4	KIMVBWBBLXVDQH-QLVXXPONSA-N	572.671		chebi:46867		lincs	LSM-30714;	;formula	C33H37FN4O4
chebi:28624		chebi:9484	chebi:26910		tetrahydrofolyl-poly(glutamic acid) macromolecule		Tetrahydrofolyl-[Glu](n+1)	Tetrahydropteroyl-[gamma-Glu]n+1	Tetrahydrofolyl-[Glu](n)	Tetrahydropteroyl-[gamma-Glu]n	tetrahydrofolyl-(Glu)n	THF-polyglutamate	C24H30N8O9(C5H7NO3)n	N-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)carbonyl]poly(gamma-glutamyl)glutamic acid	tetrahydrofolyl-(Glu)n(0)		chebi:26908		kegg	C03541;	;formula	C24H30N8O9(C5H7NO3)n
chebi:74299				geranyllinalool		InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+	IQDXAJNQKSIPGB-HQSZAHFGSA-N	290.48340	(E,E)-geranyllinalool	C20H34O	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CCC(C)(O)C=C	(E,E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol	(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol	3,7,11,15-Tetramethyl-1,6,10,14-hexadecatetraen-3-ol	Geranyl linalool		chebi:26878		cas	1113-21-9;	;formula	C20H34O;	;metacyc	CPD-8848;	;patent	CN101070270;	;pmid	18640234	21334702	1556904	22040000	22274813	18398052;	;reaxys	1912323
chebi:52021				6-decylubiquinol		2-decyl-5,6-dimethoxy-3-methyl-1,4-benzenediol	324.45500	FZPHMACGWIAGFA-UHFFFAOYSA-N	CCCCCCCCCCc1c(C)c(O)c(OC)c(OC)c1O	C19H32O4	InChI=1S/C19H32O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h20-21H,5-13H2,1-4H3	Decylubiquinol	6-decylubiquinol	2-decyl-5,6-dimethoxy-3-methylbenzene-1,4-diol	6-Decylubiquinol				beilstein	11425057;	;kegg	C15495;	;formula	C19H32O4
chebi:115124				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		C26H38F3N3O4	513.594	InChI=1S/C26H38F3N3O4/c1-17-14-32(12-11-26(27,28)29)18(2)16-36-22-13-20(30-24(33)19-7-5-6-8-19)9-10-21(22)25(34)31(3)15-23(17)35-4/h9-10,13,17-19,23H,5-8,11-12,14-16H2,1-4H3,(H,30,33)/t17-,18+,23+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	GMUJITXJIMGEOF-YZZKKUAISA-N		chebi:24995		lincs	LSM-26585;	;formula	C26H38F3N3O4
chebi:119195				LSM-30644		531.644	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	ULNLJDUAQDCMRA-SYZUXVNWSA-N	InChI=1S/C31H37N3O5/c1-21-17-34(22(2)19-35)30(36)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-39-29(21)18-33(3)31(37)32-24-13-15-25(38-4)16-14-24/h5-16,21-22,29,35H,17-20H2,1-4H3,(H,32,37)/t21-,22-,29-/m0/s1	C31H37N3O5				lincs	LSM-30644;	;formula	C31H37N3O5
chebi:98466				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide		C19H30N4O4S	C1CCN(CC1)CCC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)NC3=NC=CS3	InChI=1S/C19H30N4O4S/c24-13-16-15(21-17(25)6-10-23-8-2-1-3-9-23)5-4-14(27-16)12-18(26)22-19-20-7-11-28-19/h7,11,14-16,24H,1-6,8-10,12-13H2,(H,21,25)(H,20,22,26)/t14-,15+,16-/m0/s1	410.533	IZCYNDJXNVTGPG-XHSDSOJGSA-N				lincs	LSM-9845;	;formula	C19H30N4O4S
chebi:101886				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(4-phenoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid		InChI=1S/C23H27NO8S/c25-16-13-24(21-11-8-19(12-23(26)27)32-22(21)15-30-14-16)33(28,29)20-9-6-18(7-10-20)31-17-4-2-1-3-5-17/h1-7,9-10,16,19,21-22,25H,8,11-15H2,(H,26,27)/t16-,19-,21+,22-/m0/s1	C23H27NO8S	477.529	C1C[C@@H]2[C@H](COC[C@H](CN2S(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@@H]1CC(=O)O	WUYMKGAOXGWOLL-VHHKXPHXSA-N		chebi:35618		lincs	LSM-13247;	;formula	C23H27NO8S
chebi:1729				4'-demethyldeoxypodophyllotoxin		C21H20O7	(-)-4'-desmethyl-deoxypodophyllotoxin	384.380	(-)-4'-demethyldeoxypodophyllotoxin	A 80198	RFDMNXDDRXVJTM-RQUSPXKASA-N	(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one	InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12-,18+,19-/m0/s1	[C@H]1(C2=C(C[C@@]3([C@@]1(C(OC3)=O)[H])[H])C=C4OCOC4=C2)C5=CC(=C(C(=C5)OC)O)OC	4'-desmethyldesoxypodophyllotoxin		chebi:37581	chebi:51683		pmid	17340533	12873481	21676247	17256902	11800394	8709118	10680579	853371;	;kegg	C10552;	;cba	344537	296709;	;formula	C21H20O7;	;cas	3590-93-0;	;patent	CN101647842;	;reaxys	1356937;	;knapsack	C00002594;	;metacyc	CPD-18756
chebi:79639				alpha-(p-Methoxyphenyl)-4-pyridineacrylic acid		GLTRDQKNZSPRHQ-UVTDQMKNSA-N	InChI=1S/C15H13NO3/c1-19-13-4-2-12(3-5-13)14(15(17)18)10-11-6-8-16-9-7-11/h2-10H,1H3,(H,17,18)/b14-10-	COc1ccc(cc1)C(\\C(O)=O)=C\\c1ccncc1	255.26860	C15H13NO3		chebi:25384		kegg	C15120;	;formula	C15H13NO3
chebi:64586				sphingomyelin 32:1		C37H75N2O6P	SM(32:1)	Sphingomyelin (32:1)	SM 32:1	[H][C@](C)(O)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(C)=O	674.536255		chebi:64583		pmid	19347970;	;formula	C37H75N2O6P
chebi:68368				30-acetyltrichagmalin F		InChI=1S/C38H48O14/c1-10-18(2)29(41)52-31-35(7)17-37(45)36(8,22(35)15-23(40)47-9)21-11-13-34(6)25(24(21)28(38(31,37)46)49-19(3)39)26(50-32(43)33(4,5)44)30(42)51-27(34)20-12-14-48-16-20/h10,12,14,16,21-22,26-28,31,44-46H,11,13,15,17H2,1-9H3/b18-10+/t21-,22-,26+,27-,28-,31-,34+,35-,36+,37+,38+/m0/s1	COC(=O)C[C@H]1[C@]2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(=O)C(C)(C)O)C4=C1[C@H](OC(C)=O)[C@@]3(O)[C@H]2OC(=O)C(\\C)=C\\C)c1ccoc1	728.77930	C38H48O14	(1R,4R,5S,6S,6aR,8S,9S,9aS,9bS,11aR,12S)-5-(acetyloxy)-1-(furan-3-yl)-6,6a-dihydroxy-4-[(2-hydroxy-2-methylpropanoyl)oxy]-9-(2-methoxy-2-oxoethyl)-8,9a,11a-trimethyl-3-oxo-1,3,4,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-6,8-methanoindeno[5,4-f]isochromen-12-yl (2E)-2-methylbut-2-enoate	OVGFFHVYDYWTAL-GEQCYYDASA-N		chebi:25248	chebi:18946		reaxys	21299046;	;formula	C38H48O14;	;pmid	21268637
chebi:116126				5-bromo-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)-2-furancarboxamide		InChI=1S/C12H8BrN3O4S2/c13-10-4-3-8(20-10)11(17)16-12-15-7-2-1-6(22(14,18)19)5-9(7)21-12/h1-5H,(H2,14,18,19)(H,15,16,17)	402.246	C1=CC2=C(C=C1S(=O)(=O)N)SC(=N2)NC(=O)C3=CC=C(O3)Br	WRMMTKDIJFSDHI-UHFFFAOYSA-N	C12H8BrN3O4S2				lincs	LSM-27582;	;formula	C12H8BrN3O4S2
chebi:113420				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester		509.598	C27H35N5O5	InChI=1S/C27H35N5O5/c1-19-14-32(20(2)17-33)26(34)12-7-13-31-15-22(28-29-31)18-36-25(19)16-30(3)27(35)37-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,15,19-20,25,33H,7,12-14,16-18H2,1-3H3/t19-,20+,25-/m1/s1	SUQKGVARFDJMIR-OHUGHZGNSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-24830;	;formula	C27H35N5O5
chebi:111229				4-(3,4-dimethylphenyl)-3-(5-methyl-3-isoxazolyl)-1H-1,2,4-triazole-5-thione		CC1=C(C=C(C=C1)N2C(=NNC2=S)C3=NOC(=C3)C)C	InChI=1S/C14H14N4OS/c1-8-4-5-11(6-9(8)2)18-13(15-16-14(18)20)12-7-10(3)19-17-12/h4-7H,1-3H3,(H,16,20)	C14H14N4OS	MAUONHAEARXFHE-UHFFFAOYSA-N	286.354				lincs	LSM-22685;	;formula	C14H14N4OS
chebi:8037				Pfaffoside A		Pfaffoside A	C[C@@]12CC[C@]3([C@@H](C1)C1=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]1(C)C[C@@H]23)C(O)=O	748.898	C40H60O13	BXKCSGRUPJSGIF-NLBSSAROSA-N	InChI=1S/C40H60O13/c1-35(2)21-9-12-38(5)22(8-7-18-19-15-36(3)13-14-40(19,34(48)49)23(36)16-39(18,38)6)37(21,4)11-10-24(35)51-33-30(27(44)26(43)29(52-33)31(46)47)53-32-28(45)25(42)20(41)17-50-32/h7,19-30,32-33,41-45H,8-17H2,1-6H3,(H,46,47)(H,48,49)/t19-,20+,21-,22+,23-,24-,25-,26-,27-,28+,29-,30+,32-,33+,36+,37-,38+,39+,40+/m0/s1				cas	90745-17-8;	;kegg	C08966;	;knapsack	C00003540;	;formula	C40H60O13
chebi:80797				Bornyl isovalerate		C15H26O2	CC(C)CC(=O)O[C@H]1CC2CCC1(C)C2(C)C	Bornyval	InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11?,12-,15?/m0/s1	Hysterol	238.36570	MPYYVGIJHREDBO-AVERBVTBSA-N				cas	76-50-6;	;kegg	C16920;	;formula	C15H26O2
chebi:87458				alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->3)-beta-DGlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-DGlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-Glcp		HVRJDRYYTZVPNQ-ZARSOVELSA-N	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)OC(O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3NC(C)=O)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-D-glucopyranose	Neu5Acalpha2-6Galbeta1-3GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4Glc	alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->3)-beta-DGlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-DGlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-Glc	Galbeta1-4GlcNAcbeta1-6(Neu5Acalpha2-6Galbeta1-3GlcNAcbeta1-3)Galbeta1-4Glc	N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-D-glucose	C51H85N3O39	InChI=1S/C51H85N3O39/c1-12(60)52-23-15(63)4-51(50(79)80,93-42(23)26(65)16(64)5-55)82-11-21-28(67)33(72)37(76)48(88-21)91-41-25(54-14(3)62)46(84-18(7-57)29(41)68)92-43-30(69)19(8-58)86-49(38(43)77)90-40-22(83-44(78)35(74)34(40)73)10-81-45-24(53-13(2)61)31(70)39(20(9-59)87-45)89-47-36(75)32(71)27(66)17(6-56)85-47/h15-49,55-59,63-78H,4-11H2,1-3H3,(H,52,60)(H,53,61)(H,54,62)(H,79,80)/t15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29+,30-,31+,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44?,45+,46-,47-,48-,49-,51+/m0/s1	1364.21730	N-acetyl-alpha-neuraminosyl-(2->6)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-D-glucose	Galb1-4GlcNAcb1-6(Neu5Aca2-6Galb1-3GlcNAcb1-3)Galb1-4Glc				pmid	25568069;	;formula	C51H85N3O39
chebi:70372				longikaurin C		[H][C@@]12CC[C@H]3C[C@]1(C(=O)C3=C)[C@@]1(O)OC[C@]22CCC[C@@](C)(COC(C)=O)[C@@]2([H])[C@@H]1O	HSMCZGYOVWATPU-FSKRNUERSA-N	InChI=1S/C22H30O6/c1-12-14-5-6-15-20-8-4-7-19(3,10-27-13(2)23)16(20)18(25)22(26,28-11-20)21(15,9-14)17(12)24/h14-16,18,25-26H,1,4-11H2,2-3H3/t14?,15-,16+,18-,19-,20+,21-,22-/m0/s1	390.47000	C22H30O6				pmid	20949916;	;formula	C22H30O6
chebi:115918				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		InChI=1S/C22H33N3O4/c1-14-11-23-15(2)13-29-19-10-17(24-21(26)16-6-5-7-16)8-9-18(19)22(27)25(3)12-20(14)28-4/h8-10,14-16,20,23H,5-7,11-13H2,1-4H3,(H,24,26)/t14-,15-,20+/m1/s1	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C	403.516	C22H33N3O4	OTDLGAQSEPTCMV-SXGZJXTBSA-N		chebi:24995		lincs	LSM-27375;	;formula	C22H33N3O4
chebi:91326				4-[[(2,6-dichlorophenyl)-oxomethyl]amino]-N-(4-piperidinyl)-1H-pyrazole-5-carboxamide		C16H17Cl2N5O2	C1CNCCC1NC(=O)C2=C(C=NN2)NC(=O)C3=C(C=CC=C3Cl)Cl	OVPNQJVDAFNBDN-UHFFFAOYSA-N	InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)	382.245				lincs	LSM-1004;	;formula	C16H17Cl2N5O2
chebi:63215				aminocyclopyrachlor-methyl		methyl 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate	aminocyclopyrachlor methyl ester	DPX-KJM44	MDWRNPOBHVLALB-UHFFFAOYSA-N	InChI=1S/C9H10ClN3O2/c1-15-9(14)6-5(10)7(11)13-8(12-6)4-2-3-4/h4H,2-3H2,1H3,(H2,11,12,13)	aminocyclopyrachlor methyl	C9H10ClN3O2	4-amino-5-chloro-2-cyclopropyl-6-methoxycarbonylpyrimidine	COC(=O)c1nc(nc(N)c1Cl)C1CC1	methyl 6-amino-5-chloro-2-cyclopropyl-4-pyrimidinecarboxylate	227.64800		chebi:25248	chebi:48451		agr	IND44360965	IND44360966;	;cas	858954-83-3;	;reaxys	11329724;	;formula	C9H10ClN3O2;	;pmid	21594961	19063674
chebi:65614				chamaejasmenin A		(2R*,2'S*,3S*,3'R*)-5,5',7,7'-tetrahydroxy-2,2'-bis(4-methoxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-3,3'-bichromene-4,4'-dione	[H][C@]1(Oc2cc(O)cc(O)c2C(=O)[C@@]1([H])[C@@]1([H])C(=O)c2c(O)cc(O)cc2O[C@]1([H])c1ccc(OC)cc1)c1ccc(OC)cc1	C32H26O10	rel-(-)-(3,3'-bi-4H-1-benzopyran)-4,4'-dione,2,2',3,3'-tetrahydro-5,5',7,7'-tetrahydroxy-2,2'-bis(4-methoxyphenyl)	BTCICADMSGBCKA-COWFKMKXSA-N	570.54280	InChI=1S/C32H26O10/c1-39-19-7-3-15(4-8-19)31-27(29(37)25-21(35)11-17(33)13-23(25)41-31)28-30(38)26-22(36)12-18(34)14-24(26)42-32(28)16-5-9-20(40-2)10-6-16/h3-14,27-28,31-36H,1-2H3/t27-,28+,31+,32-		chebi:25240	chebi:24697		reaxys	5787621;	;formula	C32H26O10;	;pmid	15997133
chebi:88414				(S)-2-Methylbutanal		C5H10O	BYGQBDHUGHBGMD-YFKPBYRVSA-N	CC[C@H](C)C=O	86.132	(2S)-2-methylbutanal	InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3/t5-/m0/s1		chebi:17478		cas	1730-97-8;	;hmdb	HMDB31525;	;pmid	17314143;	;formula	C5H10O
chebi:33603				triborene(3)		triborene(3)	B3H3	AERKUCJQFHFXML-UHFFFAOYSA-N	catena-triborene(3)	InChI=1S/B3H3/c1-3-2/h1H,2H2	BB=B	35.45682	HB=B-BH2				gmelin	1419922;	;formula	B3H3
chebi:77245				lead tetraacetate		(AcO)4Pb	JEHCHYAKAXDFKV-UHFFFAOYSA-J	lead(4+) tetraacetate	CC(=O)O[Pb](OC(C)=O)(OC(C)=O)OC(C)=O	lead(IV) acetate	tetraacetoxyplumbane	(CH3CO2)4Pb	C8H12O8Pb	443.40000	(CH3COO)4Pb	Pb(OAc)4	plumbic acetate	InChI=1S/4C2H4O2.Pb/c4*1-2(3)4;/h4*1H3,(H,3,4);/q;;;;+4/p-4				cas	546-67-8;	;wikipedia	Lead(IV)_acetate;	;pmid	56394	5908761	6051709	13486316	5681783	864328	8864225	14431883	6056485;	;formula	C8H12O8Pb;	;reaxys	3595640	16508369	10774911
chebi:110249				N-[(1R,3R,4aS,9aR)-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		468.518	InChI=1S/C26H29FN2O5/c27-21-4-2-1-3-16(21)13-28-24(31)12-18-11-20-19-10-17(29-25(32)9-15-5-6-15)7-8-22(19)34-26(20)23(14-30)33-18/h1-4,7-8,10,15,18,20,23,26,30H,5-6,9,11-14H2,(H,28,31)(H,29,32)/t18-,20+,23-,26-/m1/s1	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=C5F	RQLOITHXBXVBKT-ZBYDKNLWSA-N	C26H29FN2O5				lincs	LSM-21698;	;formula	C26H29FN2O5
chebi:124517				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	XSVWXWXXBTWSOZ-CSODHUTKSA-N	C23H32N4O5S	InChI=1S/C23H32N4O5S/c1-16-12-27(17(2)15-28)23(29)19-6-5-7-20(25-33(4,30)31)22(19)32-21(16)14-26(3)13-18-8-10-24-11-9-18/h5-11,16-17,21,25,28H,12-15H2,1-4H3/t16-,17+,21+/m0/s1	476.591		chebi:35358		lincs	LSM-35959;	;formula	C23H32N4O5S
chebi:61060				2-aminoethyl 4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucoside		2-aminoethyl anthroside	C14H28N2O6	RGUBEKWKCQRYRN-ZMHPAJMFSA-N	CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@@H]1OCCN	2-aminoethyl 4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucopyranoside	320.38190	2-aminoethyl-4,6-dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-beta-D-glucopyranoside	2-aminoethyl-4,6-dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-beta-D-glucoside	InChI=1S/C14H28N2O6/c1-8-10(16-9(17)7-14(2,3)19)11(18)12(20-4)13(22-8)21-6-5-15/h8,10-13,18-19H,5-7,15H2,1-4H3,(H,16,17)/t8-,10-,11+,12-,13+/m1/s1	2-aminoethylanthroside				pmid	18155682;	;formula	C14H28N2O6
chebi:116721				3-(4-ethoxyphenyl)-4-(phenylmethyl)-1H-1,2,4-triazole-5-thione		GBHZFUVNXPAEKT-UHFFFAOYSA-N	InChI=1S/C17H17N3OS/c1-2-21-15-10-8-14(9-11-15)16-18-19-17(22)20(16)12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,19,22)	CCOC1=CC=C(C=C1)C2=NNC(=S)N2CC3=CC=CC=C3	C17H17N3OS	311.403				lincs	LSM-28174;	;formula	C17H17N3OS
chebi:110560				1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C24H32N4O4/c1-16-13-25-17(2)15-32-21-12-19(27-24(30)26-18-8-6-5-7-9-18)10-11-20(21)23(29)28(3)14-22(16)31-4/h5-12,16-17,22,25H,13-15H2,1-4H3,(H2,26,27,30)/t16-,17+,22-/m1/s1	440.536	QIMBDCVCKXPNLA-HYFFOGBASA-N	C24H32N4O4		chebi:24995		lincs	LSM-22005;	;formula	C24H32N4O4
chebi:18330		chebi:2771	chebi:14482	chebi:22806		isovitexin		C21H20O10	Apigenin 6-C-glucoside	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1	6-C-Glucosylapigenin	432.37750	beta-D-isovitexin	6-Glucosylapigenin	Saponaretin	InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1	Isovitexin	(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol	Apigenin-6-C-glucoside	MYXNWGACZJSMBT-VJXVFPJBSA-N				wikipedia	Isovitexin;	;cas	29702-25-8	38953-85-4;	;kegg	C01714;	;formula	C21H20O10;	;lipid_maps_instance	LMPK12110338;	;beilstein	66651;	;metacyc	ISOVITEXIN;	;reaxys	66651;	;knapsack	C00001059;	;pmid	22683902	23057589	22475010	16142640
chebi:71720				phosphatidylethanolamine 34:1		C39H76NO8P	phosphatidylethanolamine(34:1)	PE(34:1)	PE 34:1	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O		chebi:64612		formula	C39H76NO8P
chebi:101610				3-(4-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S,3S)-3-methoxy-2-methyl-4-[methyl(4-oxanylmethyl)amino]butyl]urea		C23H38FN3O4	C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)CC2CCOCC2)OC	InChI=1S/C23H38FN3O4/c1-17(22(30-4)15-26(3)14-19-9-11-31-12-10-19)13-27(18(2)16-28)23(29)25-21-7-5-20(24)6-8-21/h5-8,17-19,22,28H,9-16H2,1-4H3,(H,25,29)/t17-,18-,22+/m0/s1	IUSZJOKEOVUDOA-NPPFBWRTSA-N	439.565				lincs	LSM-12973;	;formula	C23H38FN3O4
chebi:97610				(3S,6aR,8S,10aR)-N-(3-chlorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		InChI=1S/C26H32ClN3O5/c1-17(18-6-3-2-4-7-18)28-25(32)13-22-10-11-23-24(35-22)16-34-15-21(31)14-30(23)26(33)29-20-9-5-8-19(27)12-20/h2-9,12,17,21-24,31H,10-11,13-16H2,1H3,(H,28,32)(H,29,33)/t17-,21-,22-,23+,24-/m0/s1	C26H32ClN3O5	QYSMODXJNCJWNA-LVTPPWGZSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3C(=O)NC4=CC(=CC=C4)Cl)O	502.003				lincs	LSM-8989;	;formula	C26H32ClN3O5
chebi:105831				4-(4-ethoxyanilino)-5-[(4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3H-thiazol-2-one		C18H16N2O3S	340.398	ZAQATKVCKANQIU-UHFFFAOYSA-N	CCOC1=CC=C(C=C1)NC2=C(SC(=O)N2)C=C3C=CC(=O)C=C3	InChI=1S/C18H16N2O3S/c1-2-23-15-9-5-13(6-10-15)19-17-16(24-18(22)20-17)11-12-3-7-14(21)8-4-12/h3-11,19H,2H2,1H3,(H,20,22)		chebi:35618		lincs	LSM-17192;	;formula	C18H16N2O3S
chebi:81689				4-n-Butylresorcinol		CSHZYWUPJWVTMQ-UHFFFAOYSA-N	C10H14O2	166.21700	Rucinol (TN)	CCCCc1ccc(O)cc1O	InChI=1S/C10H14O2/c1-2-3-4-8-5-6-9(11)7-10(8)12/h5-7,11-12H,2-4H2,1H3				cas	18979-61-8;	;kegg	C18343;	;formula	C10H14O2
chebi:84521				2-methoxy-6-(all-trans-heptaprenyl)phenol		C42H64O2	600.95640	InChI=1S/C42H64O2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)31-32-40-29-16-30-41(44-9)42(40)43/h16-17,19,21,23,25,27,29-31,43H,10-15,18,20,22,24,26,28,32H2,1-9H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-31+	2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-6-methoxyphenol	COc1cccc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O	2-methoxy-6-(all-trans-heptaprenyl)phenol	YWVPPRXIDDCHCQ-CUHBLUQCSA-N		chebi:62731		metacyc	CPD-9857;	;formula	C42H64O2
chebi:27543		chebi:23006	chebi:40336		9H-carbazole		carbazole	UJOBWOGCFQCDNV-UHFFFAOYSA-N	diphenylenimide	dibenzo[b,d]pyrrole	167.20660	9H-carbazole	diphenylenimine	dibenzopyrrole	9-azafluorene	InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H	C12H9N	c1ccc2c(c1)[nH]c1ccccc21	9H-CARBAZOLE		chebi:3391		wikipedia	Carbazole;	;um-bbd_compid	c0444;	;pdbechem	9CA;	;kegg	C08060;	;formula	C12H9N;	;beilstein	3956;	;patent	US3041349	US2508791	US2913397	US2891965	US2459135	US2464811	US3085095	US2921942;	;metacyc	CPD-12475;	;knapsack	C00024693;	;reaxys	3956;	;cas	86-74-8;	;gmelin	102490;	;drugbank	DB07301;	;pmid	24390500
chebi:119098				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]ethyl]-3-oxanyl]propanamide		417.423	IVJDFQRYYIVNGV-OWCLPIDISA-N	CCC(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CCNC(=O)NC2=CC=C(C=C2)C(F)(F)F	InChI=1S/C19H26F3N3O4/c1-2-17(27)25-15-8-7-14(29-16(15)11-26)9-10-23-18(28)24-13-5-3-12(4-6-13)19(20,21)22/h3-6,14-16,26H,2,7-11H2,1H3,(H,25,27)(H2,23,24,28)/t14-,15+,16-/m1/s1	C19H26F3N3O4				lincs	LSM-30547;	;formula	C19H26F3N3O4
chebi:132079				resolvin D1(1-)		resolvin D1	(4Z,7S,9E,11E,13Z,15E,17S,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoate	OIWTWACQMDFHJG-CCFUIAGSSA-M	RvD1(1-)	C22H31O5	375.479	InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1	C(\\CCC([O-])=O)=C\\C[C@@H]([C@@H](\\C=C\\C=C\\C=C/C=C/[C@H](C/C=C\\CC)O)O)O		chebi:76567	chebi:59835		hmdb	HMDB03733;	;pmid	17244615;	;formula	C22H31O5
chebi:37160				fumarylacetic acid		SOXXPQLIZIPMIZ-OWOJBTEDSA-N	InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1+	158.10884	OC(=O)CC(=O)\\C=C\\C(O)=O	C6H6O5	(2E)-4-oxohex-2-enedioic acid		chebi:19672		beilstein	1771080	1706839;	;formula	C6H6O5
chebi:82814				5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate		InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3	5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate	C22H26N2O4S	HSUGRBWQSSZJOP-UHFFFAOYSA-N	3-acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one	COc1ccc(cc1)C1Sc2ccccc2N(CCN(C)C)C(=O)C1OC(C)=O	414.51800		chebi:35618	chebi:47622	chebi:24995		cas	34933-06-7;	;lincs	LSM-1744;	;reaxys	25644899;	;formula	C22H26N2O4S
chebi:31059				13-dihydrodaunorubicin		COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)O	13-Dihydrodaunomycin	529.53570	InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/t10-,11?,14-,16-,17-,22+,27-/m0/s1	(1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside	Daunorubicinol	Antibiotic 20-798RP	Daunomycinol	1-Hydroxy-13-dihydrodaunomycin	Leukaemomycin D	C27H31NO10	Dihydrodaunomycin	HJEZFVLKJYFNQW-FKKRWUELSA-N	Duborimycin		chebi:25830		kegg	C12430;	;formula	C27H31NO10;	;lipid_maps_instance	LMPK13050004;	;cas	28008-55-1;	;pmid	9098063	9864343;	;reaxys	6773802
chebi:123692				N-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		InChI=1S/C31H45N3O8S/c1-21-16-34(22(2)19-35)31(36)26-15-25(32-43(5,37)38)10-12-27(26)42-23(3)8-6-7-13-39-30(21)18-33(4)17-24-9-11-28-29(14-24)41-20-40-28/h9-12,14-15,21-23,30,32,35H,6-8,13,16-20H2,1-5H3/t21-,22+,23+,30-/m0/s1	C31H45N3O8S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	619.772	KQLDLPDWVHVVHP-NWWGNFDPSA-N		chebi:24995		lincs	LSM-35134;	;formula	C31H45N3O8S
chebi:94712				(2S)-N-[(2S,3R)-4-[(3S,4aS,8aR)-3-[(tert-butylamino)-oxomethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[[oxo(2-quinolinyl)methyl]amino]butanediamide		InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27-,30-,31-,32-,33+/m0/s1	C38H50N6O5	CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O	QWAXKHKRTORLEM-AZFKVOMOSA-N	670.842				lincs	LSM-5773;	;formula	C38H50N6O5
chebi:38448				trichloromuconic acid		trichlorohexa-2,4-dienedioic acid	C6H3Cl3O4	trichloro-2,4-hexadienedioic acid		chebi:38408		formula	C6H3Cl3O4
chebi:97692				2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide		KRQAAGOFZVBHDO-PMSBSAKUSA-N	C24H35N3O5	445.553	InChI=1S/C24H35N3O5/c1-27(2)13-23(30)26-16-8-9-20-18(10-16)19-11-17(31-21(14-28)24(19)32-20)12-22(29)25-15-6-4-3-5-7-15/h8-10,15,17,19,21,24,28H,3-7,11-14H2,1-2H3,(H,25,29)(H,26,30)/t17-,19+,21-,24-/m0/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NC4CCCCC4		chebi:22475		lincs	LSM-9071;	;formula	C24H35N3O5
chebi:112413				N-[[5-(1,3-benzothiazol-2-yl)-2-methylanilino]-sulfanylidenemethyl]-1-naphthalenecarboxamide		C26H19N3OS2	InChI=1S/C26H19N3OS2/c1-16-13-14-18(25-27-21-11-4-5-12-23(21)32-25)15-22(16)28-26(31)29-24(30)20-10-6-8-17-7-2-3-9-19(17)20/h2-15H,1H3,(H2,28,29,30,31)	QVLIYNSQQGNFMG-UHFFFAOYSA-N	CC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)NC(=S)NC(=O)C4=CC=CC5=CC=CC=C54	453.582		chebi:48739		lincs	LSM-23825;	;formula	C26H19N3OS2
chebi:16074		chebi:2146	chebi:12177	chebi:20665		5beta-cholestan-3-one		[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2	5beta-Cholestan-3-one	Coprostan-3-one	386.65354	PESKGJQREUXSRR-JDIFZLMISA-N	5beta-cholestan-3-one	C27H46O	InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20-,22+,23-,24+,25+,26+,27-/m1/s1		chebi:47788		cas	601-53-6;	;kegg	C03091;	;hmdb	HMDB59604;	;formula	C27H46O;	;lipid_maps_instance	LMST01010205;	;metacyc	CPD-1082;	;pmid	15246959	11893405;	;reaxys	3214762
chebi:96022				N-[[(2S,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		571.687	C29H37N3O7S	BLVPPUGYXWKWFY-LZCXECNNSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO	InChI=1S/C29H37N3O7S/c1-20-17-32(21(2)19-33)28(34)25-15-22(11-14-29(35)12-5-6-13-29)16-30-27(25)39-26(20)18-31(3)40(36,37)24-9-7-23(38-4)8-10-24/h7-10,15-16,20-21,26,33,35H,5-6,12-13,17-19H2,1-4H3/t20-,21+,26+/m0/s1		chebi:35358		lincs	LSM-7401;	;formula	C29H37N3O7S
chebi:118297				N-[(2R,3S,6S)-6-[2-[[(4-chloroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide		C20H24ClN5O4	InChI=1S/C20H24ClN5O4/c21-13-1-3-14(4-2-13)25-20(29)24-8-7-15-5-6-16(18(12-27)30-15)26-19(28)17-11-22-9-10-23-17/h1-4,9-11,15-16,18,27H,5-8,12H2,(H,26,28)(H2,24,25,29)/t15-,16-,18-/m0/s1	C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)NC2=CC=C(C=C2)Cl)CO)NC(=O)C3=NC=CN=C3	OWGSILQKVGHWMO-BQFCYCMXSA-N	433.889				lincs	LSM-29746;	;formula	C20H24ClN5O4
chebi:106290				1-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)NC3=CC=CC=C3OC)[C@@H](C)CO	HYQDYNVKVXEYDN-CKJXQJPGSA-N	InChI=1S/C23H30BrN3O6S/c1-15-12-27(16(2)14-28)34(30,31)22-10-9-17(24)11-20(22)33-21(15)13-26(3)23(29)25-18-7-5-6-8-19(18)32-4/h5-11,15-16,21,28H,12-14H2,1-4H3,(H,25,29)/t15-,16-,21+/m0/s1	C23H30BrN3O6S	556.471				lincs	LSM-17651;	;formula	C23H30BrN3O6S
chebi:2336				9-Methoxy-alpha-lapachone		COc1cccc2C(=O)C3=C(OC(C)(C)CC3)C(=O)c12	9-Methoxy-alpha-lapachone	InChI=1S/C16H16O4/c1-16(2)8-7-10-13(17)9-5-4-6-11(19-3)12(9)14(18)15(10)20-16/h4-6H,7-8H2,1-3H3	C16H16O4	PZZDIQYEWIHAEX-UHFFFAOYSA-N	272.296				cas	35241-80-6;	;kegg	C10372;	;knapsack	C00002841;	;formula	C16H16O4
chebi:108043				N-tert-butyl-1,2-dihydroacenaphthylene-5-carboxamide		C17H19NO	CC(C)(C)NC(=O)C1=C2C=CC=C3C2=C(CC3)C=C1	CVCQIYCLJVSKOA-UHFFFAOYSA-N	253.339	InChI=1S/C17H19NO/c1-17(2,3)18-16(19)14-10-9-12-8-7-11-5-4-6-13(14)15(11)12/h4-6,9-10H,7-8H2,1-3H3,(H,18,19)		chebi:48739		lincs	LSM-19420;	;formula	C17H19NO
chebi:81910				Difenzoquat		LBGPXIPGGRQBJW-UHFFFAOYSA-N	Cn1c(cc(-c2ccccc2)[n+]1C)-c1ccccc1	InChI=1S/C17H17N2/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15/h3-13H,1-2H3/q+1	249.33030	C17H17N2				cas	49866-87-7;	;kegg	C18717;	;formula	C17H17N2
chebi:129169				1-cyclohexyl-3-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		586.807	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CC4	OYTWRKZESVKYOW-HSFWNXDSSA-N	C33H54N4O5	InChI=1S/C33H54N4O5/c1-23-19-37(24(2)22-38)32(39)29-18-28(35-33(40)34-27-11-6-5-7-12-27)15-16-30(29)42-25(3)10-8-9-17-41-31(23)21-36(4)20-26-13-14-26/h15-16,18,23-27,31,38H,5-14,17,19-22H2,1-4H3,(H2,34,35,40)/t23-,24+,25+,31+/m1/s1		chebi:24995		lincs	LSM-40720;	;formula	C33H54N4O5
chebi:79853				7alpha-Hydroxytestololactone		FOXXEHXXDDNIKJ-GBHAUCNQSA-N	InChI=1S/C19H26O4/c1-18-7-5-12(20)9-11(18)10-15(21)17-13(18)6-8-19(2)14(17)3-4-16(22)23-19/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15+,17+,18-,19-/m0/s1	C[C@]12CC[C@H]3[C@@H]([C@H](O)CC4=CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2	C19H26O4	318.40730	7alpha-Hydroxy-D-homo-17a-oxaandrost-4-ene-3,17-dione				kegg	C15351;	;formula	C19H26O4
chebi:23101				N,N'-diacetylchitobioses		C16H28N2O11				formula	C16H28N2O11
chebi:111402				5-hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one		C13H7NO5S	289.265	NGGKZEUPYOGAHM-UHFFFAOYSA-N	C1=CC(=CC=C1C2=CC(=CC3=C2OC(=O)S3)O)[N+](=O)[O-]	InChI=1S/C13H7NO5S/c15-9-5-10(12-11(6-9)20-13(16)19-12)7-1-3-8(4-2-7)14(17)18/h1-6,15H				lincs	LSM-22858;	;formula	C13H7NO5S
chebi:126600				(3aS,4R,9bR)-4-(hydroxymethyl)-N-(2-methoxyphenyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		InChI=1S/C28H31N3O4/c1-30-24-13-10-19(18-8-11-20(34-2)12-9-18)16-22(24)27-21(25(30)17-32)14-15-31(27)28(33)29-23-6-4-5-7-26(23)35-3/h4-13,16,21,25,27,32H,14-15,17H2,1-3H3,(H,29,33)/t21-,25+,27-/m1/s1	QRXKWOGYJQUWPZ-NKPLSRDGSA-N	473.564	CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CC=C(C=C4)OC)C(=O)NC5=CC=CC=C5OC)CO	C28H31N3O4				lincs	LSM-38163;	;formula	C28H31N3O4
chebi:67972				Panajaponol A, (rel)-		817.01210	InChI=1S/C42H72O15/c1-20(17-43)9-8-12-42(7,53)21-10-14-40(5)28(21)22(46)15-26-39(4)13-11-27(47)38(2,3)35(39)23(16-41(26,40)6)54-37-34(32(51)30(49)25(19-45)56-37)57-36-33(52)31(50)29(48)24(18-44)55-36/h9,21-37,43-53H,8,10-19H2,1-7H3/b20-9-/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1C[C@]2(C)[C@]([H])(C[C@@H](O)[C@]3([H])[C@]([H])(CC[C@@]23C)[C@@](C)(O)CC\\C=C(\\C)CO)[C@@]2(C)CC[C@H](O)C(C)(C)[C@]12[H]	C42H72O15	AWKIKXPYYLORMJ-LFBJWFFQSA-N	rel-(3beta,6alpha,12beta,24Z)-3,12,20,26-Tetrahydroxydammar-24-en-6-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside				pmid	21417387;	;formula	C42H72O15
chebi:94230				(5R)-3-(4-dibenzothiophenyl)-5-(3,4-dimethoxyphenyl)-1-cyclohex-2-enone		InChI=1S/C26H22O3S/c1-28-23-11-10-16(15-24(23)29-2)17-12-18(14-19(27)13-17)20-7-5-8-22-21-6-3-4-9-25(21)30-26(20)22/h3-11,14-15,17H,12-13H2,1-2H3/t17-/m1/s1	C26H22O3S	414.518	RVZKNQZODAWORS-QGZVFWFLSA-N	COC1=C(C=C(C=C1)[C@@H]2CC(=CC(=O)C2)C3=CC=CC4=C3SC5=CC=CC=C45)OC				lincs	LSM-4853;	;formula	C26H22O3S
chebi:525464		chebi:959		cembra-2,7,11-triene-4,6-diol		2,7,11-Cembratrien-4,6-diol	InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13+/t18-,19+,20-/m1/s1	C20H34O2	CC(C)[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\[C@H](O)C[C@](C)(O)\\C=C\\1	306.48280	RIVKDDXPCFBMOV-PTDQARIVSA-N	(1S,3R,4E,8E,12S,13E)-1,5,9-trimethyl-12-(propan-2-yl)cyclotetradeca-4,8,13-triene-1,3-diol	(1S,2E,4S,6R,7E,11E)-2,7,11-cembratriene-4,6-diol				cas	57605-80-8;	;kegg	C09072;	;knapsack	C00000316;	;formula	306.48280	C20H34O2;	;pmid	18177013
chebi:76278				dehydrocoformycin(1+)		PICFAMQFTUCMDC-PNHWDRBUSA-O	C11H15N4O5	3-(beta-D-ribofuranosyl)-6,7-dihydroimidazo[4,5-d][1,3]diazepin-4-ium	InChI=1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13)/p+1/t6-,8-,9-,11-/m1/s1	283.26060	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[NH+]=CNCC2=O	8-oxocoformycin				formula	C11H15N4O5
chebi:32075				Pyricarbate		InChI=1S/C11H15N3O4/c1-12-10(15)17-6-8-4-3-5-9(14-8)7-18-11(16)13-2/h3-5H,6-7H2,1-2H3,(H,12,15)(H,13,16)	YEKQSSHBERGOJK-UHFFFAOYSA-N	CNC(=O)OCc1cccc(COC(=O)NC)n1	253.255	Pyridinol carbamate	Pyricarbate	C11H15N3O4				cas	1882-26-4;	;kegg	C12842	D01396;	;formula	C11H15N3O4
chebi:124221				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		InChI=1S/C23H32N4O5S/c1-16-12-27(17(2)15-28)23(29)20-11-19(25-33(4,30)31)5-6-21(20)32-22(16)14-26(3)13-18-7-9-24-10-8-18/h5-11,16-17,22,25,28H,12-15H2,1-4H3/t16-,17+,22-/m0/s1	OLZDAYFSXQRXFW-JKSBSHDWSA-N	C23H32N4O5S	476.591	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO		chebi:35358		lincs	LSM-35663;	;formula	C23H32N4O5S
chebi:114524				2-[[4-(2-ethoxyanilino)-6-(4-ethoxyanilino)-2-pyrimidinyl]methylidene]propanedinitrile		CCOC1=CC=C(C=C1)NC2=CC(=NC(=N2)C=C(C#N)C#N)NC3=CC=CC=C3OCC	426.471	YYNPQDDPVCUVSH-UHFFFAOYSA-N	C24H22N6O2	InChI=1S/C24H22N6O2/c1-3-31-19-11-9-18(10-12-19)27-23-14-24(30-22(29-23)13-17(15-25)16-26)28-20-7-5-6-8-21(20)32-4-2/h5-14H,3-4H2,1-2H3,(H2,27,28,29,30)		chebi:35618		lincs	LSM-25985;	;formula	C24H22N6O2
chebi:97038				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methylphenyl) ester		473.566	InChI=1S/C24H35N5O5/c1-17-7-9-21(10-8-17)34-24(32)27(4)14-22-18(2)13-28(19(3)15-30)23(31)6-5-11-29-20(16-33-22)12-25-26-29/h7-10,12,18-19,22,30H,5-6,11,13-16H2,1-4H3/t18-,19+,22-/m0/s1	C24H35N5O5	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)[C@H](C)CO	YRBTUIBMTXMQGX-JQVVWYNYSA-N		chebi:24995		lincs	LSM-8417;	;formula	C24H35N5O5
chebi:39686				[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile		[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile	[5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE	C16H11NO3	265.26348				pdbechem	244;	;formula	C16H11NO3
chebi:91751				N-(1,3-dihydroxyoctadec-4-en-2-yl)acetamide		CCCCCCCCCCCCCC=CC(C(CO)NC(=O)C)O	341.529	InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)	BLTCBVOJNNKFKC-UHFFFAOYSA-N	C20H39NO3		chebi:17761		lincs	LSM-1629;	;formula	C20H39NO3
chebi:98740				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		JDHDHCLBKAEOSQ-LHWDRQQYSA-N	523.502	COCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F	C25H28F3N3O6	InChI=1S/C25H28F3N3O6/c1-35-9-8-29-22(33)12-17-11-19-18-10-16(6-7-20(18)37-23(19)21(13-32)36-17)31-24(34)30-15-4-2-14(3-5-15)25(26,27)28/h2-7,10,17,19,21,23,32H,8-9,11-13H2,1H3,(H,29,33)(H2,30,31,34)/t17-,19-,21-,23+/m1/s1				lincs	LSM-10119;	;formula	C25H28F3N3O6
chebi:33644				acetylenes		acetylenes		chebi:73474		formula	
chebi:102135				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-pyridin-4-ylacetamide		LVKYMQHIUYSGLY-INZVZTLUSA-N	CN1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5	InChI=1S/C26H32N4O5/c1-29-8-10-30(11-9-29)25(33)15-19-14-21-20-13-18(28-24(32)12-17-4-6-27-7-5-17)2-3-22(20)35-26(21)23(16-31)34-19/h2-7,13,19,21,23,26,31H,8-12,14-16H2,1H3,(H,28,32)/t19-,21-,23-,26+/m1/s1	480.557	C26H32N4O5				lincs	LSM-13494;	;formula	C26H32N4O5
chebi:7810				oxacillin sodium monohydrate		sodium 6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanate hydrate	C19H18N3O5S.Na.H2O	Oxacillin sodium salt monohydrate	sodium 2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylate--water (1/1)	C19H20N3NaO6S	441.43300	InChI=1S/C19H19N3O5S.Na.H2O/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;;/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1	ZVIYWUUZWWBNMB-VICXVTCVSA-M	[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C([O-])=O				cas	7240-38-2;	;kegg	D00929;	;formula	C19H18N3O5S.Na.H2O	C19H20N3NaO6S
chebi:52098				JOJO-1 dye		C47H56I4N8O2	1272.61780	InChI=1S/C47H56N8O2.4HI/c1-50-24-11-20-42-46(50)48-44(56-42)34-36-22-28-52(40-18-9-7-16-38(36)40)26-13-30-54(3,4)32-15-33-55(5,6)31-14-27-53-29-23-37(39-17-8-10-19-41(39)53)35-45-49-47-43(57-45)21-12-25-51(47)2;;;;/h7-12,16-25,28-29,34-35H,13-15,26-27,30-33H2,1-6H3;4*1H/q+4;;;;/p-4	2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(4-methyl[1,3]oxazolo[4,5-b]pyridin-4-ium) tetraiodide	RUYSLLNKJLKJDL-UHFFFAOYSA-J	[I-].[I-].[I-].[I-].[H]C(c1nc2[n+](C)cccc2o1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cccc4o3)c3ccccc23)c2ccccc12				formula	C47H56I4N8O2
chebi:94077				4-[2-[[8-fluoro-5-(phenylmethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]thio]ethyl]morpholine		InChI=1S/C22H22FN5OS/c23-17-6-7-19-18(14-17)20-21(28(19)15-16-4-2-1-3-5-16)24-22(26-25-20)30-13-10-27-8-11-29-12-9-27/h1-7,14H,8-13,15H2	423.508	MNQANISLFLTXTK-UHFFFAOYSA-N	C22H22FN5OS	C1COCCN1CCSC2=NC3=C(C4=C(N3CC5=CC=CC=C5)C=CC(=C4)F)N=N2				lincs	LSM-4682;	;formula	C22H22FN5OS
chebi:127795				N-[[(2S,3S,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]propanamide		330.422	C19H26N2O3	USKATFAIQYPQIB-RYRKJORJSA-N	InChI=1S/C19H26N2O3/c1-2-17(23)20-11-15-18(13-7-4-3-5-8-13)16(12-22)21(15)19(24)14-9-6-10-14/h3-5,7-8,14-16,18,22H,2,6,9-12H2,1H3,(H,20,23)/t15-,16+,18+/m1/s1	CCC(=O)NC[C@@H]1[C@@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3				lincs	LSM-39351;	;formula	C19H26N2O3
chebi:17504		chebi:11606	chebi:11605	chebi:587	chebi:18991	chebi:18996	chebi:52561	chebi:591	chebi:11226	chebi:17896		1-O-acyl-sn-glycero-3-phosphocholine(1+)		2-Lysophosphatidylcholine	1-acyl-sn-glycero-3-phosphocholines	285.23140	1-Acyl-sn-glycero-3-phosphocholine	C9H20NO7PR	C[N+](C)(C)CCOP(O)(=O)OC[C@H](O)COC([*])=O	1-Acyl-sn-glycerol-3-phosphocholine	alpha-Acylglycerophosphocholine	1-Acylglycerophosphocholine	2-Lysolecithin		chebi:60479	chebi:11230		kegg	C04230;	;formula	C9H20NO7PR
chebi:57820				N(6)-hydroxy-L-lysine zwitterion		(2S)-2-ammonio-6-(hydroxyamino)hexanoate	(2S)-2-azaniumyl-6-(hydroxyamino)hexanoate	162.18700	C6H14N2O3	N(6)-hydroxy-L-lysine	FZQOIMPLZAYIKU-YFKPBYRVSA-N	InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1	[NH3+][C@@H](CCCCNO)C([O-])=O				formula	C6H14N2O3
chebi:117538				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide		MZKZWNSKYYIKNG-SNDIGXPUSA-N	C23H25F3N2O7S	InChI=1S/C23H25F3N2O7S/c1-33-14-3-2-4-16(8-14)36(31,32)28-13-5-6-19-17(7-13)18-9-15(34-20(11-29)22(18)35-19)10-21(30)27-12-23(24,25)26/h2-8,15,18,20,22,28-29H,9-12H2,1H3,(H,27,30)/t15-,18+,20-,22-/m1/s1	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC(F)(F)F	530.516		chebi:35358		lincs	LSM-28987;	;formula	C23H25F3N2O7S
chebi:97572				(3R)-2-[(R)-tert-butylsulfinyl]-N-cyclohexyl-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)C(=O)N(C)C)C(=O)NC5CCCCC5	616.816	YEVZUBCSLLXCKN-FSZSIQPOSA-N	C35H44N4O4S	InChI=1S/C35H44N4O4S/c1-35(2,3)44(43)39-22-27-21-29(33(41)36-28-15-7-6-8-16-28)37-32(31(27)30(39)17-18-40)25-13-9-11-23(19-25)24-12-10-14-26(20-24)34(42)38(4)5/h9-14,19-21,28,30,40H,6-8,15-18,22H2,1-5H3,(H,36,41)/t30-,44-/m1/s1				lincs	LSM-8951;	;formula	C35H44N4O4S
chebi:58989				3,4,5-trimethoxybenzoate		InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)/p-1	SJSOFNCYXJUNBT-UHFFFAOYSA-M	COc1cc(cc(OC)c1OC)C([O-])=O	C10H11O5	211.19130		chebi:35757		beilstein	3677002;	;formula	C10H11O5
chebi:52798				ATTO 590 para-isomer(1+)		577.68940	CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=Cc5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(ccc1C(O)=O)C(O)=O	InChI=1S/C36H36N2O5/c1-8-37-28-17-30-26(14-21(28)12-13-35(37,4)5)32(25-15-22(33(39)40)10-11-23(25)34(41)42)27-16-24-20(3)19-36(6,7)38(9-2)29(24)18-31(27)43-30/h10-19H,8-9H2,1-7H3,(H-,39,40,41,42)/p+1	C36H37N2O5	6-(2,5-dicarboxyphenyl)-1,11-diethyl-2,2,8,10,10-pentamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium	DTNVZBLKMGRFER-UHFFFAOYSA-O		chebi:35692		formula	C36H37N2O5
chebi:32931				henicosane		heneicosane	CCCCCCCCCCCCCCCCCCCCC	C21H44	henicosane	FNAZRRHPUDJQCJ-UHFFFAOYSA-N	InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3	296.57410	CH3-[CH2]19-CH3	n-heneicosane		chebi:83563		beilstein	1748500;	;formula	C21H44;	;cas	629-94-7;	;patent	US2008293992	US7615672;	;reaxys	1748500;	;pmid	24459472	22439883	24060842	23371463	19018567;	;metacyc	CPD-7935
chebi:16026		chebi:21429	chebi:6341		LL-2,6-diaminopimelic acid		InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1	(S-(R*,R*))-2,6-diaminoheptanedioic acid	(S,S)-2,6-diaminopimelic acid	C7H14N2O4	GMKMEZVLHJARHF-WHFBIAKZSA-N	L,L-2,6-diaminopimelic acid	LL-2,6-Diaminoheptanedioate	190.19714	(2S,6S)-2,6-diaminoheptanedioic acid	LL-2,6-Diaminopimelate	LL-2,6-Diaminopimelic acid	N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O		chebi:23673		beilstein	1726901;	;kegg	C00666;	;hmdb	HMDB01370;	;formula	C7H14N2O4;	;lipid_maps_instance	LMFA01170102;	;cas	14289-34-0;	;reaxys	1726901;	;knapsack	C00007596
chebi:474859				maleic anhydride		MA	O=C1OC(=O)C=C1	furan-2,5-dione	98.05690	Maleic acid anhydride	Dihydro-2,5-dioxofuran	Toxilic anhydride	2,5-Furandione	C4H2O3	FPYJFEHAWHCUMM-UHFFFAOYSA-N	cis-Butenedioic anhydride	InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H				wikipedia	Maleic_anhydride;	;cas	108-31-6;	;formula	C4H2O3;	;gmelin	2728;	;beilstein	106909;	;pmid	3711550	26328347	1789402	24315947	26639665	26073302	26961914;	;reaxys	106909
chebi:3331				Calpurnine		Calpurnine	O=C(O[C@H]1CCN2C[C@H]3C[C@@H](CN4[C@@H]3CCCC4=O)[C@@H]2C1)c1ccc[nH]1	InChI=1S/C20H27N3O3/c24-19-5-1-4-17-13-9-14(12-23(17)19)18-10-15(6-8-22(18)11-13)26-20(25)16-3-2-7-21-16/h2-3,7,13-15,17-18,21H,1,4-6,8-12H2/t13?,14?,15-,17+,18-/m0/s1	Hoe 933	C20H27N3O3	357.447	YFRYJFMFQOBOSY-CMQLYVPTSA-N				cas	6874-80-2;	;kegg	C10757;	;knapsack	C00002214;	;formula	C20H27N3O3
chebi:104684				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		553.734	InChI=1S/C32H47N3O5/c1-6-17-34(5)21-30-23(2)20-35(24(3)22-36)32(38)28-19-27(33-31(37)26-13-8-7-9-14-26)15-16-29(28)40-25(4)12-10-11-18-39-30/h7-9,13-16,19,23-25,30,36H,6,10-12,17-18,20-22H2,1-5H3,(H,33,37)/t23-,24+,25+,30+/m0/s1	DPWBPPWCHVQSHF-RZDWVWPCSA-N	C32H47N3O5	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C		chebi:24995		lincs	LSM-16047;	;formula	C32H47N3O5
chebi:31972				Penflutizide		C13H18F3N3O4S2	Penflutizide				cas	1766-91-2;	;kegg	D01241;	;formula	C13H18F3N3O4S2
chebi:69186				Acremostrictin, rel-		NPMJPMBCGOWCAJ-NNXOGTOISA-N	C13H16O5	252.26310	InChI=1S/C13H16O5/c1-6-4-8-5-11(3)7(2)12(16,10(15)18-11)13(8,17)9(6)14/h4,7-8,16-17H,5H2,1-3H3/t7-,8-,11+,12+,13-/m1/s1	[H][C@@]12C[C@]3(C)OC(=O)[C@@](O)([C@@H]3C)[C@]1(O)C(=O)C(C)=C2		chebi:37581		pmid	22136576;	;formula	C13H16O5
chebi:65684				(-)-cubebin		3,4-bis(2H-1,3-benzodioxol-5-ylmethyl)oxolan-2-ol	InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15+,20-/m0/s1	(8R,8'R,9S)-cubebin	[H][C@@]1(CO[C@H](O)[C@]1([H])Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1	C20H20O6	DIYWRNLYKJKHAM-MDOVXXIYSA-N	9-Hydroxy-3,4:3',4'-bis(methylenedioxy)-9,9'-epoxylignan	beta-cubebin	(2S,3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)tetrahydrofuran-2-ol	356.36920		chebi:35681	chebi:38131		kegg	C10549;	;hmdb	HMDB30682;	;formula	C20H20O6;	;cas	18423-69-3;	;patent	EP2517705	JP2011098968;	;pmid	21385598	17053932	15467205	17236178	21941916;	;knapsack	C00002591;	;reaxys	6489121
chebi:43445		chebi:43441	chebi:32418		(+)-aristolochene		(+)-aristolochene	(+)-Aristolochene	7betaH-eremophila-9,11-diene	(4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene	C15H24	Aristolochene	YONHOSLUBQJXPR-KCQAQPDRSA-N	InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1	C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(C)=C	(1S,7S,8aR)-aristolochene	204.35106		chebi:36529		cas	123408-96-8;	;beilstein	3588801;	;kegg	C02004;	;formula	C15H24	204.35106
chebi:133053				7-hydroxycannabidiol		330.462	ZELUXPWDPVXUEI-ZWKOTPCHSA-N	7-hydroxy-cannabidiol	7-OH-cannabidiol	C=1(C(=CC(=CC1O)CCCCC)O)[C@H]2[C@](CCC(=C2)CO)([H])C(C)=C	C21H30O3	7-HO-cannabidiol	7-HO-CBD	(1'R,2'R)-5'-(hydroxymethyl)-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydrobiphenyl-2,6-diol	7-OH-CBD	InChI=1S/C21H30O3/c1-4-5-6-7-15-11-19(23)21(20(24)12-15)18-10-16(13-22)8-9-17(18)14(2)3/h10-12,17-18,22-24H,2,4-9,13H2,1,3H3/t17-,18+/m0/s1	7-hydroxy-CBD		chebi:15734		pmid	11029195	21704641;	;formula	C21H30O3;	;reaxys	8726507
chebi:85878				alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-D-GalpNAc		alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->6)-N-acetyl-D-galactosamine	alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-D-galactopyranose	alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-D-GalpNAc	Gala1-3(Fuca1-2)Galb1-3GlcNAcb1-6GalNAc	C34H58N2O25	Galalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-6GalNAc	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->6)-N-acetyl-D-galactosamine	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]4OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	UQXVSBGHSVCLOY-HYBKPPPJSA-N	InChI=1S/C34H58N2O25/c1-8-17(42)23(48)25(50)32(54-8)61-29-28(60-33-26(51)24(49)18(43)11(4-37)57-33)21(46)13(6-39)58-34(29)59-27-16(36-10(3)41)31(56-12(5-38)20(27)45)53-7-14-19(44)22(47)15(30(52)55-14)35-9(2)40/h8,11-34,37-39,42-52H,4-7H2,1-3H3,(H,35,40)(H,36,41)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21-,22+,23+,24-,25-,26+,27+,28-,29+,30?,31+,32-,33+,34-/m0/s1	6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-D-galactopyranose	894.82270				pmid	25568069;	;formula	C34H58N2O25
chebi:34715				Dimethyl adipate		InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3	174.195	COC(=O)CCCCC(=O)OC	Dimethyl adipate	C8H14O4	UDSFAEKRVUSQDD-UHFFFAOYSA-N	Dimethyl hexanedioate		chebi:4986		cas	627-93-0;	;kegg	C14570;	;formula	C8H14O4
chebi:30744		chebi:25734	chebi:24959	chebi:7812		oxaloacetic acid		keto-succinic acid	2-Oxobutanedioic acid	2-oxobutanedioic acid	ketosuccinic acid	3-carboxy-3-oxopropanoic acid	oxobutanedioic acid	2-oxosuccinic acid	Oxosuccinic acid	Oxaloacetic acid	OAA	KHPXUQMNIQBQEV-UHFFFAOYSA-N	Oxalacetic acid	C4H4O5	OC(=O)CC(=O)C(O)=O	132.07160	InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)		chebi:36145	chebi:66873		wikipedia	Oxaloacetic_acid;	;pdbechem	OAA;	;kegg	C00036;	;formula	C4H4O5;	;beilstein	1705475;	;patent	US2011064679;	;metacyc	OXALACETIC_ACID;	;knapsack	C00001197;	;pmid	22451473	21825143	17190852;	;cas	328-42-7;	;hmdb	HMDB00223;	;gmelin	1042886;	;reaxys	1705475
chebi:113392				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		JFBDPIUUNLHCPK-QTEQDKRBSA-N	C24H37N5O3	443.583	InChI=1S/C24H37N5O3/c1-18-7-5-8-21(11-18)14-27(4)15-23-19(2)13-28(20(3)16-30)24(31)9-6-10-29-22(17-32-23)12-25-26-29/h5,7-8,11-12,19-20,23,30H,6,9-10,13-17H2,1-4H3/t19-,20+,23+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC(=C3)C)[C@@H](C)CO		chebi:24995		lincs	LSM-24802;	;formula	C24H37N5O3
chebi:67732				Hippolide A		InChI=1S/C25H37NO4/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-14-15-22(30-25(20)29)21-16-23(27)26-24(21)28/h8,10,12,14,21-22,25,29H,5-7,9,11,13,15-16H2,1-4H3,(H,26,27,28)/b18-10+,19-12+/t21-,22+,25-/m0/s1	415.56560	DHMXAXCAWHUFET-HVFQXGRFSA-N	[H][C@@]1(CC=C(CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H](O)O1)[C@]1([H])CC(=O)NC1=O	(3S)-3-[(2R,6S)-6-hydroxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]pyrrolidine-2,5-dione	C25H37NO4				pmid	21548579;	;formula	C25H37NO4
chebi:95268				3-[(1S)-1-phenylethyl]-4-imidazolecarboxylic acid ethyl ester		244.290	InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m0/s1	CCOC(=O)C1=CN=CN1[C@@H](C)C2=CC=CC=C2	C14H16N2O2	NPUKDXXFDDZOKR-NSHDSACASA-N				lincs	LSM-6599;	;formula	C14H16N2O2
chebi:123840				1-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		484.611	IDOMJCFPTXQKSJ-QINHECLXSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	InChI=1S/C22H36N4O6S/c1-14(2)23-22(29)24-18-7-8-19-17(9-18)10-21(28)26(16(4)13-27)11-15(3)20(32-19)12-25(5)33(6,30)31/h7-9,14-16,20,27H,10-13H2,1-6H3,(H2,23,24,29)/t15-,16-,20+/m1/s1	C22H36N4O6S		chebi:35618		lincs	LSM-35282;	;formula	C22H36N4O6S
chebi:123563				2-[(2S,5R,6S)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		455.504	C24H29N3O6	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	IDXOYAHYVHCYJQ-FTFYGEEPSA-N	InChI=1S/C24H29N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-7,10-11,15,18-19,22,28H,8-9,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18-,19+,22+/m0/s1				lincs	LSM-35005;	;formula	C24H29N3O6
chebi:84177				14-HPDHE		(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosahexaenoic acid	InChI=1S/C22H32O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10-16,19,21,25H,2,5,8-9,17-18,20H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+	OAGAUECBCOAGOL-BGKMTWLOSA-N	CC\\C=C/C\\C=C/CC(OO)\\C=C\\C=C/C\\C=C/C\\C=C/CCC(O)=O	14-HPD(4,7,10,12,16,19)HE	360.48710	(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosa-4,7,10,12,16,19-hexaenoic acid	C22H32O4		chebi:64009	chebi:26208	chebi:15904		formula	C22H32O4
chebi:77764				daidzein(1-)		C15H9O4	daidzein	Oc1ccc(cc1)-c1coc2cc([O-])ccc2c1=O	ZQSIJRDFPHDXIC-UHFFFAOYSA-M	253.23010	3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-olate	InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H/p-1				metacyc	DAIDZEIN;	;formula	C15H9O4;	;pmid	23342971	23337939	23267126	21848266	9544566	23439294
chebi:36005				docosahexaenoic acid		DHA	docosahexaenoic acids	docosahexaenoic acid	C22H32O2		chebi:26208	chebi:53339	chebi:15904		formula	C22H32O2
chebi:94477				1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-indazolecarboxamide		InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t13-,14-/m0/s1	MFWNKCLOYSRHCJ-KBPBESRZSA-N	C18H24N4O	CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C	312.410				lincs	LSM-5231;	;formula	C18H24N4O
chebi:91853				2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxylic acid bis[1-[10,13-dimethyl-2,5,8,11,14-pentaoxo-3,9-di(propan-2-yl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]ethyl] ester		QKRYGAZNLBVXHK-UHFFFAOYSA-N	C62H86N12O16	InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)55(80)67-44(53(78)65-42)33(11)88-61(86)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)62(87)89-34(12)45-54(79)66-43(28(3)4)60(85)74-24-18-20-37(74)58(83)70(14)26-39(76)72(16)49(30(7)8)56(81)68-45/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,78)(H,66,79)(H,67,80)(H,68,81)	CC1=C2C(=C(C=C1)C(=O)OC(C)C3C(=O)NC(C(=O)N4CCCC4C(=O)N(CC(=O)N(C(C(=O)N3)C(C)C)C)C)C(C)C)N=C5C(=C(C(=O)C(=C5O2)C)N)C(=O)OC(C)C6C(=O)NC(C(=O)N7CCCC7C(=O)N(CC(=O)N(C(C(=O)N6)C(C)C)C)C)C(C)C	1255.419		chebi:23449		lincs	LSM-1776;	;formula	C62H86N12O16
chebi:118159				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-2-methoxybenzenesulfonamide		441.544	C20H31N3O6S	BMWSYQFQMBOYKL-JZXOWHBKSA-N	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3OC	InChI=1S/C20H31N3O6S/c1-22-9-11-23(12-10-22)20(25)13-15-7-8-16(18(14-24)29-15)21-30(26,27)19-6-4-3-5-17(19)28-2/h3-6,15-16,18,21,24H,7-14H2,1-2H3/t15-,16+,18-/m0/s1				lincs	LSM-29608;	;formula	C20H31N3O6S
chebi:122161				N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(2,4,5-trimethoxyphenyl)methanimine		InChI=1S/C14H18N4O3/c1-9-16-17-10(2)18(9)15-8-11-6-13(20-4)14(21-5)7-12(11)19-3/h6-8H,1-5H3	UDCZCGWPYUIRIU-UHFFFAOYSA-N	290.318	C14H18N4O3	CC1=NN=C(N1N=CC2=CC(=C(C=C2OC)OC)OC)C		chebi:51683		lincs	LSM-33604;	;formula	C14H18N4O3
chebi:126561				(6S,7S,8S)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		400.493	CC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)S(=O)(=O)C	IMRBVWRRZLZKRA-SBHAEUEKSA-N	InChI=1S/C21H24N2O4S/c1-14-5-3-4-6-17(14)15-7-9-16(10-8-15)21-18-11-22(28(2,26)27)12-20(25)23(18)19(21)13-24/h3-10,18-19,21,24H,11-13H2,1-2H3/t18-,19-,21+/m1/s1	C21H24N2O4S				lincs	LSM-38125;	;formula	C21H24N2O4S
chebi:108365				N-[3-[(4-ethoxyphenyl)-[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-4,5-dimethyl-2-thiophenyl]benzamide		493.663	InChI=1S/C28H35N3O3S/c1-4-34-24-12-10-22(11-13-24)26(31-16-14-30(15-17-31)18-19-32)25-20(2)21(3)35-28(25)29-27(33)23-8-6-5-7-9-23/h5-13,26,32H,4,14-19H2,1-3H3,(H,29,33)	C28H35N3O3S	CCOC1=CC=C(C=C1)C(C2=C(SC(=C2C)C)NC(=O)C3=CC=CC=C3)N4CCN(CC4)CCO	SXWKTUITQAVEGZ-UHFFFAOYSA-N		chebi:22702		lincs	LSM-19741;	;formula	C28H35N3O3S
chebi:130808				1-cyclopentyl-3-[[(2S,3R,4R)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]urea		InChI=1S/C21H29N3O3/c25-13-18-19(14-6-2-1-3-7-14)17(24(18)20(26)15-10-11-15)12-22-21(27)23-16-8-4-5-9-16/h1-3,6-7,15-19,25H,4-5,8-13H2,(H2,22,23,27)/t17-,18+,19-/m1/s1	MIGUDSVICNUUNS-CEXWTWQISA-N	371.474	C21H29N3O3	C1CCC(C1)NC(=O)NC[C@@H]2[C@H]([C@@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4				lincs	LSM-42357;	;formula	C21H29N3O3
chebi:60451				glycodihydroceramide		glycodihydroceramide		chebi:31488		
chebi:103620				N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		ULMVXXWMSACXHE-VWEIPLKFSA-N	InChI=1S/C27H43N5O6S/c1-19-14-32(20(2)17-33)27(34)23-13-22(29-39(35,36)26-16-31(6)18-28-26)10-11-24(23)38-21(3)9-7-8-12-37-25(19)15-30(4)5/h10-11,13,16,18-21,25,29,33H,7-9,12,14-15,17H2,1-6H3/t19-,20+,21+,25+/m1/s1	C27H43N5O6S	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)C	565.727		chebi:24995		lincs	LSM-14964;	;formula	C27H43N5O6S
chebi:114483				N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-3-thiazolidinyl]ethyl]-4-fluoro-3-(4-morpholinylsulfonyl)benzamide		554.014	InChI=1S/C23H21ClFN3O6S2/c24-17-4-1-15(2-5-17)13-19-22(30)28(23(31)35-19)8-7-26-21(29)16-3-6-18(25)20(14-16)36(32,33)27-9-11-34-12-10-27/h1-6,13-14H,7-12H2,(H,26,29)	PQZUCIXTZWKEEW-UHFFFAOYSA-N	C23H21ClFN3O6S2	C1COCCN1S(=O)(=O)C2=C(C=CC(=C2)C(=O)NCCN3C(=O)C(=CC4=CC=C(C=C4)Cl)SC3=O)F		chebi:35358		lincs	LSM-25944;	;formula	C23H21ClFN3O6S2
chebi:37703				aldehydo-gulose		aldehydo-gulose	rel-(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal	C6H12O6		chebi:37691		formula	C6H12O6
chebi:75677				delphinidin 3-O-(6-O-(E)-4-coumaroyl-beta-D-glucoside)		611.52700	C30H27O14	DHTPVCYNNWQRMN-LHRGPQAGSA-O	delfinidin 3-O-(6-O-(E)-p-coumaroyl-beta-D-glucoside)	5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside	Delphinidin 3-O-beta-D-(6-O-(E)-p-coumaryl)galactopyranoside	InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t23-,26-,27+,28-,30-/m1/s1	O[C@@H]1[C@@H](COC(=O)\\C=C\\c2ccc(O)cc2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O	delfinidin 3-O-(6-O-(E)-4-coumaroyl-beta-D-glucoside)		chebi:22798	chebi:36087		kegg	C16370;	;reaxys	9605465;	;formula	C30H27O14;	;lipid_maps_instance	LMPK12010269
chebi:57512				N-acyl-D-aspartate(2-)		an N-acyl-D-aspartate	C5H4NO5R	[O-]C(=O)C[C@@H](NC([*])=O)C([O-])=O	158.08900		chebi:59876	chebi:28965		formula	C5H4NO5R
chebi:114635				6-amino-5-(butylamino)-1-propylpyrimidine-2,4-dione		CCCCNC1=C(N(C(=O)NC1=O)CCC)N	InChI=1S/C11H20N4O2/c1-3-5-6-13-8-9(12)15(7-4-2)11(17)14-10(8)16/h13H,3-7,12H2,1-2H3,(H,14,16,17)	C11H20N4O2	NRFSRNQYQZSBOL-UHFFFAOYSA-N	240.303				lincs	LSM-26097;	;formula	C11H20N4O2
chebi:78743				ascr#11		VQZVOFZWXBQLCG-MGPZHUSASA-N	C[C@H](CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	(3R)-3-(3,6-dideoxy-beta-L-arabino-hexopyranosyloxy)butanoic acid	C10H18O6	(3R)-3-(3,6-dideoxy-beta-L-arabino-hexopyranosyloxy)butyric acid	InChI=1S/C10H18O6/c1-5(3-9(13)14)15-10-8(12)4-7(11)6(2)16-10/h5-8,10-12H,3-4H2,1-2H3,(H,13,14)/t5-,6+,7-,8-,10-/m1/s1	3R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-butanoic acid	234.24630	(3R)-3-{[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}butanoic acid		chebi:25384		cas	1355681-41-2;	;smid	ascr%2311%0D;	;reaxys	22233380;	;formula	C10H18O6;	;pmid	22239548
chebi:132989				O-acetylhomoserine zwitterion		FCXZBWSIAGGPCB-UHFFFAOYSA-N	C6H11NO4	CC(=O)OCCC([NH3+])C(=O)[O-]	161.156	InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)	4-(acetyloxy)-2-azaniumylbutanoate		chebi:78608		formula	C6H11NO4
chebi:20				(+)-camphene		136.23404	(+)-Comphene	(+)-Camphene	InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1	CC1(C)[C@@H]2CC[C@@H](C2)C1=C	(1R)-2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane	(1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane	d-camphene	CRPUJAZIXJMDBK-DTWKUNHWSA-N	(1R,4S)-(+)-camphene	(1R,4S)-2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane	C10H16	(1R,4S)-camphene		chebi:3830		beilstein	2323386;	;kegg	C06304;	;formula	C10H16;	;lipid_maps_instance	LMPR0102120011;	;cas	5794-03-6;	;reaxys	5240568;	;knapsack	C00000818
chebi:118587				1-(2-fluorophenyl)-3-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-propyl-1-triazolyl)ethyl]-3-oxanyl]urea		C20H28FN5O3	405.467	JUDGCNLDIJTAJU-SNRMKQJTSA-N	CCCC1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3F	InChI=1S/C20H28FN5O3/c1-2-5-14-12-26(25-24-14)11-10-15-8-9-18(19(13-27)29-15)23-20(28)22-17-7-4-3-6-16(17)21/h3-4,6-7,12,15,18-19,27H,2,5,8-11,13H2,1H3,(H2,22,23,28)/t15-,18-,19-/m0/s1				lincs	LSM-30036;	;formula	C20H28FN5O3
chebi:131982				1-icosenoyl-sn-glycero-3-phosphocholine		1-eicosenoyl-sn-glycero-3-phosphocholine	1-eicosenoyl-GPC	[C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])O	GPC(20:1)	549.722	LPC(20:1/0:0)	1-eicosenoyl-GPC (20:1)	GPC(20:1/0:0)	PC(20:1/0:0)	C28H56NO7P	lysophosphatidylcholine (20:1/0:0)		chebi:67057	chebi:58168		formula	C28H56NO7P
chebi:126604				N'-(2-aminophenyl)-N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		649.865	GJYWPGQZJRIMRE-SBCJZHDBSA-N	C37H55N5O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	InChI=1S/C37H55N5O5/c1-26-22-42(27(2)25-43)37(46)21-29-20-30(18-19-33(29)47-34(26)24-41(3)23-28-12-6-4-7-13-28)39-35(44)16-8-5-9-17-36(45)40-32-15-11-10-14-31(32)38/h10-11,14-15,18-20,26-28,34,43H,4-9,12-13,16-17,21-25,38H2,1-3H3,(H,39,44)(H,40,45)/t26-,27-,34-/m0/s1				lincs	LSM-38167;	;formula	C37H55N5O5
chebi:121235				2,4-difluoro-N-[[(5-methyl-1H-pyrazol-3-yl)amino]-oxomethyl]benzamide		C12H10F2N4O2	280.231	InChI=1S/C12H10F2N4O2/c1-6-4-10(18-17-6)15-12(20)16-11(19)8-3-2-7(13)5-9(8)14/h2-5H,1H3,(H3,15,16,17,18,19,20)	CC1=CC(=NN1)NC(=O)NC(=O)C2=C(C=C(C=C2)F)F	LTGSQWQGPXSEAT-UHFFFAOYSA-N				lincs	LSM-32678;	;formula	C12H10F2N4O2
chebi:122117				3-(3-methoxyphenyl)-2-propenoic acid [2-oxo-2-[4-(1-pyrrolidinylsulfonyl)anilino]ethyl] ester		JYYPSYNMAPZBIT-UHFFFAOYSA-N	COC1=CC=CC(=C1)C=CC(=O)OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCCC3	C22H24N2O6S	444.503	InChI=1S/C22H24N2O6S/c1-29-19-6-4-5-17(15-19)7-12-22(26)30-16-21(25)23-18-8-10-20(11-9-18)31(27,28)24-13-2-3-14-24/h4-12,15H,2-3,13-14,16H2,1H3,(H,23,25)		chebi:24689		lincs	LSM-33560;	;formula	C22H24N2O6S
chebi:92247				4-amino-3-[4-[4-[(1-amino-4-sulfo-2-naphthalenyl)azo]-3-methylphenyl]-2-methylphenyl]azo-1-naphthalenesulfonic acid		680.756	InChI=1S/C34H28N6O6S2/c1-19-15-21(11-13-27(19)37-39-29-17-31(47(41,42)43)23-7-3-5-9-25(23)33(29)35)22-12-14-28(20(2)16-22)38-40-30-18-32(48(44,45)46)24-8-4-6-10-26(24)34(30)36/h3-18H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46)	C34H28N6O6S2	PYPYDHUIORYEHW-UHFFFAOYSA-N	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)N)C)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)N				lincs	LSM-2299;	;formula	C34H28N6O6S2
chebi:30566		chebi:11961	chebi:20317		gamma-aminobutyrate		gamma-aminobutanoate	BTCSSZJGUNDROE-UHFFFAOYSA-M	InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/p-1	102.11186	C4H8NO2	4-aminobutanoate	gamma-aminobutyrate anion	NCCCC([O-])=O	4-aminobutyrate	4-aminobutanoic acid ion (1-)	4-Aminobutylate	4-Amino-butyrat		chebi:71666		kegg	C00334;	;formula	C4H8NO2;	;gmelin	559138;	;beilstein	3536873;	;pmid	12509893;	;reaxys	3536873
chebi:133652				hydroperoxy-epoxy-icosatrienoate(1-)		hydroperoxy-epoxy-eicosatrienoate		chebi:62937		formula	
chebi:51990				tetrabutylammonium fluoride		InChI=1S/C16H36N.FH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1	FPGGTKZVZWFYPV-UHFFFAOYSA-M	261.46210	[F-].CCCC[N+](CCCC)(CCCC)CCCC	C16H36FN	N,N,N-tributylbutan-1-aminium fluoride				beilstein	3570522;	;cas	429-41-4;	;reaxys	3570522;	;formula	C16H36FN;	;pmid	15074950	21517057	22229781	21142041
chebi:59556				N-(tert-butoxycarbonyl)piperidin-2-one		N-tert-butoxycarbonyl-delta-valerolactam	C10H17NO3	199.24690	1-(tert-butoxycarbonyl)-1-azacyclohexan-2-one	CC(C)(C)OC(=O)N1CCCCC1=O	tert-butyl 2-oxopiperidine-1-carboxylate	2-oxopiperidine-1-carboxylic acid tert-butyl ester	InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-7-5-4-6-8(11)12/h4-7H2,1-3H3	ULMHMJAEGZPQRY-UHFFFAOYSA-N		chebi:77727	chebi:48630		cas	85908-96-9;	;formula	C10H17NO3
chebi:130743				1-[(1S)-1-(hydroxymethyl)-7-methoxy-1',9-dimethyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-phenylethanone		C25H29N3O3	419.517	CN1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)CC5=CC=CC=C5	InChI=1S/C25H29N3O3/c1-26-14-25(15-26)16-28(22(30)11-17-7-5-4-6-8-17)21(13-29)24-23(25)19-10-9-18(31-3)12-20(19)27(24)2/h4-10,12,21,29H,11,13-16H2,1-3H3/t21-/m1/s1	KLFBAQLYBKDDIQ-OAQYLSRUSA-N				lincs	LSM-42292;	;formula	C25H29N3O3
chebi:120937				(4-phenyl-1-piperazinyl)-(9H-xanthen-9-yl)methanone		InChI=1S/C24H22N2O2/c27-24(26-16-14-25(15-17-26)18-8-2-1-3-9-18)23-19-10-4-6-12-21(19)28-22-13-7-5-11-20(22)23/h1-13,23H,14-17H2	C24H22N2O2	C1CN(CCN1C2=CC=CC=C2)C(=O)C3C4=CC=CC=C4OC5=CC=CC=C35	370.445	MYYHZQAOMHHQBR-UHFFFAOYSA-N				lincs	LSM-32380;	;formula	C24H22N2O2
chebi:59271				gamma-D-glutamyl-meso-diaminopimelic acid		QIFGMZZTJRULMA-XLPZGREQSA-N	C12H21N3O7	319.31100	InChI=1S/C12H21N3O7/c13-6(10(17)18)2-1-3-8(12(21)22)15-9(16)5-4-7(14)11(19)20/h6-8H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6-,7+,8+/m0/s1	(2S,6R)-2-amino-6-(D-gamma-glutamylamino)heptanedioic acid	N[C@@H](CCC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(O)=O)C(O)=O		chebi:16733	chebi:27093		formula	C12H21N3O7
chebi:119943				3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide		337.373	YVXLCSZPZTXZJA-UHFFFAOYSA-N	CC1=CC(=CC=C1)NC(=O)CCC2=NC(=NO2)C3=CC=C(C=C3)OC	C19H19N3O3	InChI=1S/C19H19N3O3/c1-13-4-3-5-15(12-13)20-17(23)10-11-18-21-19(22-25-18)14-6-8-16(24-2)9-7-14/h3-9,12H,10-11H2,1-2H3,(H,20,23)				lincs	LSM-31386;	;formula	C19H19N3O3
chebi:99247				N-[(1S,3S,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		AAXDVORIQTTZBB-AJWNWGNMSA-N	C29H29N3O5	499.559	C1CN(CC2=CC=CC=C21)C(=O)C[C@@H]3C[C@@H]4[C@H]([C@@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)C6=CN=CC=C6	InChI=1S/C29H29N3O5/c33-17-26-28-24(13-22(36-26)14-27(34)32-11-9-18-4-1-2-5-20(18)16-32)23-12-21(7-8-25(23)37-28)31-29(35)19-6-3-10-30-15-19/h1-8,10,12,15,22,24,26,28,33H,9,11,13-14,16-17H2,(H,31,35)/t22-,24-,26-,28+/m0/s1				lincs	LSM-10626;	;formula	C29H29N3O5
chebi:114605				1-[2-(diethylamino)ethyl]-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione		385.568	InChI=1S/C22H31N3OS/c1-6-24(7-2)12-13-25-19-14-22(4,5)26-15-18(19)21(27)23-20(25)17-10-8-16(3)9-11-17/h8-11H,6-7,12-15H2,1-5H3	BOEFQIDOUBHAGI-UHFFFAOYSA-N	C22H31N3OS	CCN(CC)CCN1C2=C(COC(C2)(C)C)C(=S)N=C1C3=CC=C(C=C3)C				lincs	LSM-26067;	;formula	C22H31N3OS
chebi:127283				[(8S,9S,10S)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)CC4=CC=NC=C4	C25H31N3O2	WBNOWOOYVTXOTG-SDHSZQHLSA-N	InChI=1S/C25H31N3O2/c1-30-16-4-5-20-6-8-22(9-7-20)25-23-18-27(17-21-10-12-26-13-11-21)14-2-3-15-28(23)24(25)19-29/h6-13,23-25,29H,2-3,14-19H2,1H3/t23-,24-,25+/m1/s1	405.533				lincs	LSM-38843;	;formula	C25H31N3O2
chebi:115620				N-[5-(2,3-dihydroindol-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide		C15H18N4O3S2	CC(C)CC(=O)NC1=NN=C(S1)S(=O)(=O)N2CCC3=CC=CC=C32	366.461	InChI=1S/C15H18N4O3S2/c1-10(2)9-13(20)16-14-17-18-15(23-14)24(21,22)19-8-7-11-5-3-4-6-12(11)19/h3-6,10H,7-9H2,1-2H3,(H,16,17,20)	KXHGGDLYJZRWJY-UHFFFAOYSA-N				lincs	LSM-27077;	;formula	C15H18N4O3S2
chebi:122698				1-[(5R,6S,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3	C26H40N4O5	UUOIXUNLVHGQEP-IXFSTUDKSA-N	InChI=1S/C26H40N4O5/c1-16(2)27-26(33)28-20-9-10-21-22(12-20)35-15-18(4)30(24(31)11-19-7-8-19)13-17(3)23(34-6)14-29(5)25(21)32/h9-10,12,16-19,23H,7-8,11,13-15H2,1-6H3,(H2,27,28,33)/t17-,18+,23-/m0/s1	488.621		chebi:24995		lincs	LSM-34141;	;formula	C26H40N4O5
chebi:126970				1-[[(2R,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		434.573	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	InChI=1S/C23H38N4O4/c1-15(2)24-23(30)26(7)13-21-16(3)12-27(17(4)14-28)22(29)11-18-10-19(25(5)6)8-9-20(18)31-21/h8-10,15-17,21,28H,11-14H2,1-7H3,(H,24,30)/t16-,17-,21+/m1/s1	RCIJUMNSSGEJFF-LZJOCLMNSA-N	C23H38N4O4		chebi:23665		lincs	LSM-38533;	;formula	C23H38N4O4
chebi:82215				Thiazafluron		C6H7F3N4OS	CNC(=O)N(C)c1nnc(s1)C(F)(F)F	BBJPZPLAZVZTGR-UHFFFAOYSA-N	InChI=1S/C6H7F3N4OS/c1-10-4(14)13(2)5-12-11-3(15-5)6(7,8)9/h1-2H3,(H,10,14)	240.20600				cas	25366-23-8;	;kegg	C19093;	;formula	C6H7F3N4OS
chebi:27806		chebi:1086	chebi:19563		2-deoxy-alpha-D-ribopyranose		134.13050	2-Deoxy-alpha-D-ribopyranose	O[C@@H]1C[C@H](O)[C@H](O)CO1	ZVQAVWAHRUNNPG-LMVFSUKVSA-N	Thyminose	InChI=1S/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5-/m0/s1	2-deoxy-alpha-D-erythro-pentopyranose	D-2-Deoxyribose	C5H10O4		chebi:28816		cas	533-67-5	36792-85-5;	;kegg	C08347;	;knapsack	C00001115;	;formula	C5H10O4
chebi:86962				veratryl glycerol		C11H16O5	NHELEQGRSPWRNT-UHFFFAOYSA-N	InChI=1S/C11H16O5/c1-15-9-4-3-7(5-10(9)16-2)11(14)8(13)6-12/h3-5,8,11-14H,6H2,1-2H3	228.24170	COc1ccc(cc1OC)C(O)C(O)CO	1-(3,4-dimethoxyphenyl)propane-1,2,3-triol		chebi:51681		formula	C11H16O5
chebi:65004				(-)-secoisolariciresinol		PUETUDUXMCLALY-HOTGVXAUSA-N	InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1	Secoisolariciresinol	(2R,3R)-2,3-bis(4-hydroxy-3-methoxybenzyl)butane-1,4-diol	362.41680	COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O	(-)-Secoisolariciresinol	C20H26O6	(-)-secoisolariciresinol				lincs	LSM-5964;	;kegg	C18167;	;hmdb	HMDB13692;	;formula	C20H26O6;	;cas	29388-59-8;	;reaxys	1893026;	;pmid	21837520	22476613	21897049	21958542	22037685	15653677	22030618;	;metacyc	CPD-8909
chebi:78908				10(R)-HPO(6,8,12)TrE		CCCCC\\C=C/C[C@@H](OO)\\C=C\\C=C/CCCCC(O)=O	(6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoic acid	310.42840	(6Z,8E,10R,12Z)-hydroperoxyoctadecatrienoic acid	C18H30O4	NBHLHVQEXIPLAI-NHRFXGAXSA-N	InChI=1S/C18H30O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h6,8-9,11-12,15,17,21H,2-5,7,10,13-14,16H2,1H3,(H,19,20)/b9-6-,11-8-,15-12+/t17-/m1/s1		chebi:84180		formula	C18H30O4
chebi:128935				(1S,2aR,8bR)-N-(2-fluorophenyl)-1-(hydroxymethyl)-4-[oxo(2-pyridinyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		ZPDCCBMYJGFFFY-BHDDXSALSA-N	432.448	C1[C@H]2[C@H]([C@H](N2C(=O)NC3=CC=CC=C3F)CO)C4=CC=CC=C4N1C(=O)C5=CC=CC=N5	C24H21FN4O3	InChI=1S/C24H21FN4O3/c25-16-8-2-3-9-17(16)27-24(32)29-20-13-28(23(31)18-10-5-6-12-26-18)19-11-4-1-7-15(19)22(20)21(29)14-30/h1-12,20-22,30H,13-14H2,(H,27,32)/t20-,21+,22+/m0/s1				lincs	LSM-40487;	;formula	C24H21FN4O3
chebi:100056				2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		InChI=1S/C33H38N4O5S/c1-36-28-11-10-25(17-31(38)35-24-13-14-37(20-24)19-22-6-3-2-4-7-22)42-30(28)21-41-29-12-9-23(16-27(29)33(36)40)34-32(39)18-26-8-5-15-43-26/h2-9,12,15-16,24-25,28,30H,10-11,13-14,17-21H2,1H3,(H,34,39)(H,35,38)/t24-,25+,28-,30+/m0/s1	602.746	C33H38N4O5S	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6	YIAMBQQGWRAZTQ-OZBGYUHNSA-N				lincs	LSM-11435;	;formula	C33H38N4O5S
chebi:82071				Drazoxolon		C10H8ClN3O2	InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16-14-6)13-12-8-5-3-2-4-7(8)11/h2-5,12H,1H3/b13-9-	OOTHTARUZHONSW-LCYFTJDESA-N	CC1=NOC(=O)C\\1=N/Nc1ccccc1Cl	237.64200				cas	5707-69-7;	;kegg	C18929;	;formula	C10H8ClN3O2
chebi:41636				3-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)benzyl]-1,3-benzothiazol-2(3H)-one		C21H16N4OS	3-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)benzyl]-1,3-benzothiazol-2(3H)-one	InChI=1S/C21H16N4OS/c1-14-23-17-12-22-11-10-18(17)25(14)16-8-6-15(7-9-16)13-24-19-4-2-3-5-20(19)27-21(24)26/h2-12H,13H2,1H3	3-[4-(2-METHYL-IMIDAZO[4,5-C]PYRIDIN-1-YL)BENZYL]-3H-BENZOTHIAZOL-2-ONE	WUOLYUKMMRCXGH-UHFFFAOYSA-N	[H]c1nc([H])c2nc(n(-c3c([H])c([H])c(c([H])c3[H])C([H])([H])n3c4c([H])c([H])c([H])c([H])c4sc3=O)c2c1[H])C([H])([H])[H]	372.44410				pdbechem	CP9;	;formula	C21H16N4OS
chebi:127380				1-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		C35H46N4O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5CCCCC5)[C@@H](C)CO	586.765	GFVUFKNBVACWEX-RNDKRWLGSA-N	InChI=1S/C35H46N4O4/c1-24-20-39(25(2)23-40)34(41)19-28-18-29(36-35(42)37-31-15-9-13-27-12-7-8-14-30(27)31)16-17-32(28)43-33(24)22-38(3)21-26-10-5-4-6-11-26/h7-9,12-18,24-26,33,40H,4-6,10-11,19-23H2,1-3H3,(H2,36,37,42)/t24-,25+,33-/m1/s1				lincs	LSM-38938;	;formula	C35H46N4O4
chebi:83009				(2R)-2,6-dimethylheptan-1-ol		RCYIBFNZRWQGNB-SECBINFHSA-N	(2R)-2,6-dimethylheptan-1-ol	InChI=1S/C9H20O/c1-8(2)5-4-6-9(3)7-10/h8-10H,4-7H2,1-3H3/t9-/m1/s1	144.25450	C9H20O	CC(C)CCC[C@@H](C)CO		chebi:83104		reaxys	4361052;	;formula	C9H20O;	;pmid	16462083
chebi:123631				1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C30H44N4O6	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC	556.695	QZYXNEJVPTWBHC-XYFFEVBTSA-N	InChI=1S/C30H44N4O6/c1-20-18-34(21(2)19-35)29(36)26-16-24(33-30(37)32-23-9-12-25(38-5)13-10-23)11-14-27(26)40-22(3)8-6-7-15-39-28(20)17-31-4/h9-14,16,20-22,28,31,35H,6-8,15,17-19H2,1-5H3,(H2,32,33,37)/t20-,21-,22+,28+/m1/s1		chebi:24995		lincs	LSM-35073;	;formula	C30H44N4O6
chebi:108075				N-[3-(diethylamino)propyl]-6-(4-fluorophenyl)-3-methyl-2-imidazo[2,1-b]thiazolecarboxamide		CCN(CC)CCCNC(=O)C1=C(N2C=C(N=C2S1)C3=CC=C(C=C3)F)C	WCINHGXSAOQBRE-UHFFFAOYSA-N	InChI=1S/C20H25FN4OS/c1-4-24(5-2)12-6-11-22-19(26)18-14(3)25-13-17(23-20(25)27-18)15-7-9-16(21)10-8-15/h7-10,13H,4-6,11-12H2,1-3H3,(H,22,26)	C20H25FN4OS	388.504				lincs	LSM-19452;	;formula	C20H25FN4OS
chebi:63682				(13E)-labda-7,13-dien-15-yl diphosphate(3-)		CYXMSAANDYUEKO-RVDMUPIBSA-K	C20H33O7P2	(13E)-labda-7,13-dien-15-yl diphosphate	C\\C(CCC1C(C)=CCC2C(C)(C)CCCC12C)=C/COP([O-])(=O)OP([O-])([O-])=O	InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18H,6-7,9-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+	447.41930				formula	C20H33O7P2
chebi:79758				6alpha-fluoro-17-hydroxycorticosterone 21-acetate		422.48700	InChI=1S/C23H31FO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h8,14-15,17-18,20,27,29H,4-7,9-11H2,1-3H3/t14-,15-,17-,18-,20+,21-,22-,23-/m0/s1	6alpha-fluoro-11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl acetate	IXQXTLBVUAXXNT-APRQOCPKSA-N	6alpha-Fluoro-11beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-acetate	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	C23H31FO6		chebi:47909	chebi:36885	chebi:47622		cas	1058-55-5;	;kegg	C15256;	;reaxys	3227510;	;formula	C23H31FO6
chebi:115023				N-(4-butylphenyl)-4-(2-pyrimidinyl)-1-piperazinecarbothioamide		CCCCC1=CC=C(C=C1)NC(=S)N2CCN(CC2)C3=NC=CC=N3	C19H25N5S	355.502	InChI=1S/C19H25N5S/c1-2-3-5-16-6-8-17(9-7-16)22-19(25)24-14-12-23(13-15-24)18-20-10-4-11-21-18/h4,6-11H,2-3,5,12-15H2,1H3,(H,22,25)	XZAJBIOTSDUBQE-UHFFFAOYSA-N				lincs	LSM-26485;	;formula	C19H25N5S
chebi:118446				1-(4-chlorophenyl)-3-[(2R,3S,6S)-6-[2-[4-(2-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		DFXHLBQSDWHRLL-XJABCFGWSA-N	473.929	C1C[C@@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=C3F)CO)NC(=O)NC4=CC=C(C=C4)Cl	InChI=1S/C23H25ClFN5O3/c24-15-5-7-16(8-6-15)26-23(32)27-20-10-9-17(33-22(20)14-31)11-12-30-13-21(28-29-30)18-3-1-2-4-19(18)25/h1-8,13,17,20,22,31H,9-12,14H2,(H2,26,27,32)/t17-,20-,22-/m0/s1	C23H25ClFN5O3				lincs	LSM-29895;	;formula	C23H25ClFN5O3
chebi:57452				10-formyldihydrofolate(2-)		InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t13-/m0/s1	469.40760	10-formyldihydrofolate dianion	C20H19N7O7	[H]C(=O)N(CC1=Nc2c(NC1)nc(N)[nH]c2=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O	N-(4-{N-[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]formamido}benzoyl)-L-glutamate	UXFQDXABPXWSTK-ZDUSSCGKSA-L		chebi:67014	chebi:28965		formula	C20H19N7O7
chebi:131052				N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		C37H51F3N4O6	704.821	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4	PWLXUYPVTOGJHT-PIMCHDTMSA-N	InChI=1S/C37H51F3N4O6/c1-24-21-44(25(2)23-45)35(47)31-20-30(42-36(48)41-29-15-13-28(14-16-29)37(38,39)40)17-18-32(31)50-26(3)10-8-9-19-49-33(24)22-43(4)34(46)27-11-6-5-7-12-27/h13-18,20,24-27,33,45H,5-12,19,21-23H2,1-4H3,(H2,41,42,48)/t24-,25+,26-,33+/m1/s1		chebi:24995		lincs	LSM-42600;	;formula	C37H51F3N4O6
chebi:80591				7-Mercaptoheptanoic acid		InChI=1S/C7H14O2S/c8-7(9)5-3-1-2-4-6-10/h10H,1-6H2,(H,8,9)	AZJTUYPIWZAMTM-UHFFFAOYSA-N	OC(=O)CCCCCCS	C7H14O2S	162.25000		chebi:59554		cas	52000-32-5;	;kegg	C16593;	;knapsack	C00000772;	;formula	C7H14O2S
chebi:57791				meso-2,6-diaminopimelic acid dizwitterion		190.19710	C7H14N2O4	GMKMEZVLHJARHF-SYDPRGILSA-N	meso-2,6-diaminopimelate	(2R,6S)-2,6-diammonioheptanedioate	meso-2,6-diaminopimelic acid zwitterion	[NH3+][C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O	InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+	(2R,6S)-2,6-diazaniumylheptanedioate				metacyc	MESO-DIAMINOPIMELATE;	;formula	C7H14N2O4
chebi:106697				1-(3-chlorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33ClN4O4	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C	489.008	BTNLJZNTSQHFEG-SEPYTNNBSA-N	InChI=1S/C25H33ClN4O4/c1-16-13-29(3)17(2)15-34-22-10-9-20(12-21(22)24(31)30(4)14-23(16)33-5)28-25(32)27-19-8-6-7-18(26)11-19/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17-,23-/m1/s1		chebi:24995		lincs	LSM-18055;	;formula	C25H33ClN4O4
chebi:92369				SU4312		SU 4312	3-(4-dimethylamino-benzylidenyl)-2-indolinone	3-[4-(dimethylamino)benzylidene]-1,3-dihydro-2H-indol-2-one	264.322	SU-4312	DMBI	N1C(C(C2=C1C=CC=C2)=CC=3C=CC(=CC3)N(C)C)=O	C17H16N2O	UAKWLVYMKBWHMX-UHFFFAOYSA-N	InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-11H,1-2H3,(H,18,20)	3-[[4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one		chebi:38459		cas	5812-07-7;	;lincs	LSM-2454;	;reaxys	28935825;	;formula	C17H16N2O;	;pmid	26327470	19235725	26820057	23062100
chebi:22660				aspartic acid		D	2-aminobutanedioic acid	NC(CC(O)=O)C(O)=O	CKLJMWTZIZZHCS-UHFFFAOYSA-N	Aspartic acid	DL-Aminosuccinic acid	133.10272	aspartic acid	Asp	DL-Asparagic acid	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)	(+-)-Aspartic acid	(R,S)-Aspartic acid	C4H7NO4		chebi:66873	chebi:33704		wikipedia	Aspartic_acid;	;beilstein	774618;	;kegg	C16433;	;gmelin	185140;	;formula	C4H7NO4;	;cas	617-45-8;	;pmid	22264337;	;reaxys	774618
chebi:101271				N-[(5S,6S,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		InChI=1S/C24H37N3O5/c1-16-11-27(12-18-6-7-18)17(2)14-32-21-10-19(25-23(28)15-30-4)8-9-20(21)24(29)26(3)13-22(16)31-5/h8-10,16-18,22H,6-7,11-15H2,1-5H3,(H,25,28)/t16-,17-,22+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3CC3	MDBZRSBKDCCZHT-PNLZDCPESA-N	C24H37N3O5	447.569		chebi:24995		lincs	LSM-12638;	;formula	C24H37N3O5
chebi:87055				3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylate		InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h17-18,20-21,23-25,29H,6-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,24+,25+,27-,28-/m1/s1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H]([C@@H]1CC3)C([O-])=O	4alpha-carboxy-5alpha-cholest-8-ene-3beta-ol	4alpha-carboxy-5alpha-cholest-8-en-3beta-ol(1-)	C28H45O3	429.65560	(3beta,4alpha,5alpha)-3-hydroxycholest-8-ene-4-carboxylate	RODBXVVNKJCWQR-GSQAGGHASA-M		chebi:50160		metacyc	CPD-8619;	;formula	C28H45O3
chebi:69423				actinopolysporin B		COC(=O)C(\\C)=C\\C(C)CC(C)CC(C)(O)CC(C)O	IQQFJADQXWBZGX-MDWZMJQESA-N	C16H30O4	286.40700	InChI=1S/C16H30O4/c1-11(8-13(3)15(18)20-6)7-12(2)9-16(5,19)10-14(4)17/h8,11-12,14,17,19H,7,9-10H2,1-6H3/b13-8+				pmid	21870828;	;formula	C16H30O4
chebi:34289				2-Hydroxyfluorene		ZDOIAPGLORMKTR-UHFFFAOYSA-N	Fluoren-2-ol	182.218	Oc1ccc-2c(Cc3ccccc-23)c1	2-Hydroxyfluorene	InChI=1S/C13H10O/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14H,7H2	2-Fluorenol	C13H10O	9H-fluoren-2-ol	9H-Fluoren-2-ol	2-Hydroxy fluorene				cas	2443-58-5;	;kegg	C14460;	;hmdb	HMDB13163;	;pmid	22815468;	;formula	C13H10O
chebi:62418				3-oxohexanoyl-CoA(4-)		CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	ketohexanoyl-coenzyme-A	875.62900	ketohexanoyl-CoA (4-)	InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t16-,20-,21-,22+,26-/m1/s1	NFOYYXQAVVYWKV-HDRQGHTBSA-J	3-oxohexanoyl-CoA	K-hexanoyl-CoA (4-)	K-hexanoyl-CoA	3-Oxohexanoyl-CoA	C27H40N7O18P3S				metacyc	K-HEXANOYL-COA;	;formula	C27H40N7O18P3S
chebi:71002				20,22-dihydrodigoxin		782.95430	[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3COC(=O)C3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1	InChI=1S/C41H66O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h19-31,33-38,42-45,47-48H,6-18H2,1-5H3/t19-,20-,21-,22?,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1	Dihydrodigoxin	C41H66O14	QYVJGQUFXQMOOE-WAFGNDRNSA-N	3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-12beta,14-dihydroxy-5beta-cardanolide				beilstein	1339019;	;cas	5297-10-9;	;pmid	657469	186468	7062278	932155	673023	1170963	7139930	618648	935656	6501524;	;formula	C41H66O14;	;reaxys	1339019
chebi:88943				TG(16:0/14:0/18:2(9Z,12Z))[iso6]		Tracylglycerol(16:0/14:0/18:2w6)	TAG(48:2)	(2R)-3-(hexadecanoyloxy)-2-(tetradecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate	Tracylglycerol(48:2)	TAG(16:0/14:0/18:2n6)	TG(16:0/14:0/18:2w6)	Triacylglycerol	C51H94O6	TAG(16:0/14:0/18:2)	Tracylglycerol(16:0/14:0/18:2n6)	Tracylglycerol(16:0/14:0/18:2)	TG(16:0/14:0/18:2n6)	1-Palmitoyl-2-myristoyl-3-linoleoyl-glycerol	803.290	InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-24-25-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-28-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h16,19,24-25,48H,4-15,17-18,20-23,26-47H2,1-3H3/b19-16-,25-24-/t48-/m1/s1	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O	TG(16:0/14:0/18:2)	TG(48:2)	Triglyceride	TAG(16:0/14:0/18:2w6)	UKADBOOPSKVURC-CAMLYDKOSA-N		chebi:17855		hmdb	HMDB10415;	;pmid	20671299;	;formula	C51H94O6
chebi:28230		chebi:24529	chebi:5681		hesperetin		hesperetin	(-)-(S)-hesperetin	3',5,7-Trihydroxy-4'-methoxyflavanone	COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1	C16H14O6	302.27880	Hesperetin	(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one	AIONOLUJZLIMTK-AWEZNQCLSA-N	(-)-hesperetin	InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1	(S)-2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one		chebi:48024	chebi:38738	chebi:38739		wikipedia	Hesperetin;	;lincs	LSM-20933;	;kegg	C01709;	;formula	C16H14O6;	;lipid_maps_instance	LMPK12140003;	;beilstein	92705;	;metacyc	CPD-7072;	;knapsack	C00000968;	;reaxys	92705;	;cas	520-33-2;	;hmdb	HMDB05782;	;drugbank	DB01094;	;pmid	22899565	22794525	22409373	22903244	16964766
chebi:67428				9-acetoxythymol 3-O-tiglate		290.35420	2-(1-Acetoxy-2-propanyl)-5-methylphenyl (2E)-2-methyl-2-butenoate	C\\C=C(/C)C(=O)Oc1cc(C)ccc1C(C)COC(C)=O	NZQYJWRRXAUWML-WUXMJOGZSA-N	InChI=1S/C17H22O4/c1-6-12(3)17(19)21-16-9-11(2)7-8-15(16)13(4)10-20-14(5)18/h6-9,13H,10H2,1-5H3/b12-6+	C17H22O4				pmid	21391659;	;formula	C17H22O4
chebi:91595				N-[(5-fluoro-8-hydroxy-7-quinolinyl)-thiophen-2-ylmethyl]acetamide		C16H13FN2O2S	InChI=1S/C16H13FN2O2S/c1-9(20)19-14(13-5-3-7-22-13)11-8-12(17)10-4-2-6-18-15(10)16(11)21/h2-8,14,21H,1H3,(H,19,20)	CC(=O)NC(C1=CC=CS1)C2=CC(=C3C=CC=NC3=C2O)F	316.352	VNAWUBPFFPSYKR-UHFFFAOYSA-N				lincs	LSM-1401;	;formula	C16H13FN2O2S
chebi:87640				3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium		270.37200	3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium	azure B(1+)	VBFJMDUNUIVOMH-UHFFFAOYSA-N	InChI=1S/C15H16N3S/c1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12/h4-9,16H,1-3H3/q+1	C15H16N3S	azure B cation	CNc1ccc2nc3ccc(cc3[s+]c2c1)N(C)C				formula	C15H16N3S
chebi:102404				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,3R,6R)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		475.443	C1OC2=C(O1)C=C(C=C2)CNC(=O)C[C@@H]3C=C[C@H]([C@@H](O3)CO)NC(=O)NC4=C(C=CC(=C4)F)F	VZUMNNKKGVSTKF-XPIZARPCSA-N	C23H23F2N3O6	InChI=1S/C23H23F2N3O6/c24-14-2-4-16(25)18(8-14)28-23(31)27-17-5-3-15(34-21(17)11-29)9-22(30)26-10-13-1-6-19-20(7-13)33-12-32-19/h1-8,15,17,21,29H,9-12H2,(H,26,30)(H2,27,28,31)/t15-,17+,21-/m0/s1				lincs	LSM-13755;	;formula	C23H23F2N3O6
chebi:69215				ethyl tumonoate A		C21H37NO4	InChI=1S/C21H37NO4/c1-5-7-8-9-10-11-13-16(3)19(23)17(4)20(24)22-15-12-14-18(22)21(25)26-6-2/h13,17-19,23H,5-12,14-15H2,1-4H3/b16-13+/t17-,18+,19-/m1/s1	CCCCCCC\\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCC	Ethyl 1-[(2R,3S,4E)-3-hydroxy-2,4-dimethyl-4-dodecenoyl]-L-prolinate	ATSNGULFDLCUIL-BFJJTLHJSA-N	367.52280		chebi:51569		pmid	21751786;	;formula	C21H37NO4
chebi:120335				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3-oxanyl]cyclobutanecarboxamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3CCC3	C21H30N2O4	PHXITHQOKRDDQC-VLQPXKRTSA-N	374.475	InChI=1S/C21H30N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,14,16-19,24H,5,8-13H2,1H3,(H,22,25)(H,23,26)/t14-,17+,18-,19-/m0/s1				lincs	LSM-31778;	;formula	C21H30N2O4
chebi:122036				2-[[[(5-chloro-2-pyridinyl)amino]-oxomethyl]amino]benzoic acid methyl ester		C14H12ClN3O3	COC(=O)C1=CC=CC=C1NC(=O)NC2=NC=C(C=C2)Cl	305.717	JQZQAGGMWIDIOI-UHFFFAOYSA-N	InChI=1S/C14H12ClN3O3/c1-21-13(19)10-4-2-3-5-11(10)17-14(20)18-12-7-6-9(15)8-16-12/h2-8H,1H3,(H2,16,17,18,20)		chebi:36054		lincs	LSM-33479;	;formula	C14H12ClN3O3
chebi:77353				neomethymycin(1+)		(3R,4S,5S,7R,9E,11R,12S)-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranoside	neomethymycin	C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@H]1C	470.61880	UEIVQYHYALXCBD-OTUJEKPESA-O	C25H44NO7	InChI=1S/C25H43NO7/c1-13-9-10-20(28)14(2)11-15(3)22(17(5)24(30)32-23(13)18(6)27)33-25-21(29)19(26(7)8)12-16(4)31-25/h9-10,13-19,21-23,25,27,29H,11-12H2,1-8H3/p+1/b10-9+/t13-,14-,15+,16-,17-,18-,19+,21-,22+,23+,25+/m1/s1				metacyc	CPD-13833;	;formula	C25H44NO7;	;pmid	11720530
chebi:36839				isotellurocyanic acid		N=C=[Te]	CHNTe	[C(NH)Te]	HNCTe	isotellurocyanic acid	154.62538	HTNSSPRNWCKXFQ-UHFFFAOYSA-N	azanediidotelluridocarbon	InChI=1S/CHNTe/c2-1-3/h2H				formula	CHNTe
chebi:37841				isoprenoid phosphate		isoprenoid phosphates		chebi:16247		
chebi:106902				1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		KAHNNCGHTWSOBA-HNFJUSDZSA-N	InChI=1S/C31H46N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,36H,10-12,17,19-21H2,1-6H3,(H,32,38)/t22-,23+,24-,29+/m0/s1	554.722	C31H46N4O5	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3		chebi:24995		lincs	LSM-18256;	;formula	C31H46N4O5
chebi:75405				tyrphostin AG 825		C(=C/C=1C=C(CSC2=NC=3C=CC=CC3S2)C(=C(C1)OC)O)(\\C(=O)N)/C#N	C19H15N3O3S2	InChI=1S/C19H15N3O3S2/c1-25-15-8-11(6-12(9-20)18(21)24)7-13(17(15)23)10-26-19-22-14-4-2-3-5-16(14)27-19/h2-8,23H,10H2,1H3,(H2,21,24)/b12-6+	KXDONFLNGBQLTN-WUXMJOGZSA-N	397.474	(2E)-3-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-hydroxy-5-methoxyphenyl}-2-cyanoprop-2-enamide		chebi:35618	chebi:51751	chebi:18379	chebi:16385		pmid	20049896	9735325;	;formula	C19H15N3O3S2;	;reaxys	14612999
chebi:126728				1-[(2R,3R)-2-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-phenylethanone		GFMCJIGILYDRQM-RPLLCQBOSA-N	COC1=CC=CC=C1CN2[C@H]([C@H](C23CN(C3)C(=O)CC4=CC=CC=C4)C5=CC=CC=C5)CO	C28H30N2O3	442.550	InChI=1S/C28H30N2O3/c1-33-25-15-9-8-14-23(25)17-30-24(18-31)27(22-12-6-3-7-13-22)28(30)19-29(20-28)26(32)16-21-10-4-2-5-11-21/h2-15,24,27,31H,16-20H2,1H3/t24-,27+/m0/s1				lincs	LSM-38291;	;formula	C28H30N2O3
chebi:126890				[(1S)-1'-(cyclopropylmethyl)-7-methoxy-2-[(2-methoxyphenyl)methyl]-9-methyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		489.650	InChI=1S/C30H39N3O3/c1-31-25-16-23(35-2)10-11-24(25)28-29(31)26(19-34)33(18-22-6-4-5-7-27(22)36-3)20-30(28)12-14-32(15-13-30)17-21-8-9-21/h4-7,10-11,16,21,26,34H,8-9,12-15,17-20H2,1-3H3/t26-/m1/s1	C30H39N3O3	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)CC5CC5)CC6=CC=CC=C6OC)CO	WQJUCIUXIHDDDG-AREMUKBSSA-N				lincs	LSM-38453;	;formula	C30H39N3O3
chebi:73130				aminonicotinic acid		aminonicotinic acids		chebi:33856	chebi:25384		formula	
chebi:14178				1D-myo-inositol bis(diphosphate) tetrakisphosphate		C6H20O30P8	diphospho-1D-myo-inositol tetrakisphosphates		chebi:25449		metacyc	Bisdiphospho-myo-inositol-polyphosphates;	;formula	C6H20O30P8
chebi:110690				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C25H38N4O6	490.593	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN3CCOCC3	InChI=1S/C25H38N4O6/c1-17-13-29(24(31)15-28-8-10-34-11-9-28)18(2)16-35-22-12-20(26-19(3)30)6-7-21(22)25(32)27(4)14-23(17)33-5/h6-7,12,17-18,23H,8-11,13-16H2,1-5H3,(H,26,30)/t17-,18+,23+/m1/s1	LEPGJAGERZQBIM-STSQHVNTSA-N		chebi:24995		lincs	LSM-22135;	;formula	C25H38N4O6
chebi:99865				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]benzenesulfonamide		488.555	C24H28N2O7S	InChI=1S/C24H28N2O7S/c27-15-22-24-20(13-17(32-22)14-23(28)26-8-10-31-11-9-26)19-12-16(6-7-21(19)33-24)25-34(29,30)18-4-2-1-3-5-18/h1-7,12,17,20,22,24-25,27H,8-11,13-15H2/t17-,20+,22+,24-/m1/s1	C1COCCN1C(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5	CJNJMLGGDUQPOS-HLPIXKIESA-N		chebi:35358		lincs	LSM-11244;	;formula	C24H28N2O7S
chebi:129721				N-ethyl-N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide		C19H23N3O2	CCN(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3	325.406	InChI=1S/C19H23N3O2/c1-2-22(19(24)15-8-10-20-11-9-15)12-16-18(17(13-23)21-16)14-6-4-3-5-7-14/h3-11,16-18,21,23H,2,12-13H2,1H3/t16-,17-,18-/m0/s1	NGOYQTUHARRYEH-BZSNNMDCSA-N				lincs	LSM-41272;	;formula	C19H23N3O2
chebi:129549				1-[(1S)-2-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-phenylethanone		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)C(=O)CC5=CC=CC=C5)CC6=CC(=CC=C6)F)CO	C33H36FN3O3	InChI=1S/C33H36FN3O3/c1-35-28-19-26(40-2)11-12-27(28)31-32(35)29(21-38)37(20-24-9-6-10-25(34)17-24)22-33(31)13-15-36(16-14-33)30(39)18-23-7-4-3-5-8-23/h3-12,17,19,29,38H,13-16,18,20-22H2,1-2H3/t29-/m1/s1	ZEYNYJBCOWUZGX-GDLZYMKVSA-N	541.657				lincs	LSM-41100;	;formula	C33H36FN3O3
chebi:21626				N-acetylphenylalanine		afalanine	afalaninum	C11H13NO3	afalanina	InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)	207.22586	N-acetylphenylalanine	N-Acetyl-3-phenyl-DL-alanine	CBQJSKKFNMDLON-UHFFFAOYSA-N	CC(=O)NC(Cc1ccccc1)C(O)=O	2-(acetylamino)-3-phenylpropanoic acid		chebi:21575		beilstein	2213851;	;cas	2901-75-9;	;reaxys	2213851;	;formula	C11H13NO3
chebi:121103				N-[1-[1-[(3-chlorophenyl)methyl]-2-benzimidazolyl]ethyl]-3-(2-furanyl)-2-propenamide		CFIIGTSHGQJHCG-UHFFFAOYSA-N	CC(C1=NC2=CC=CC=C2N1CC3=CC(=CC=C3)Cl)NC(=O)C=CC4=CC=CO4	InChI=1S/C23H20ClN3O2/c1-16(25-22(28)12-11-19-8-5-13-29-19)23-26-20-9-2-3-10-21(20)27(23)15-17-6-4-7-18(24)14-17/h2-14,16H,15H2,1H3,(H,25,28)	C23H20ClN3O2	405.878				lincs	LSM-32546;	;formula	C23H20ClN3O2
chebi:63410				all-trans-retinyl ester		C21H29O2R	CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/COC([*])=O	313.45380	an all-trans-retinyl ester		chebi:16179		kegg	C02075;	;hmdb	HMDB03598;	;pmid	12741839	19490105	16116091;	;formula	C21H29O2R;	;metacyc	All-trans-Retinyl-Esters
chebi:34980				Stenbolone		302.452	InChI=1S/C20H30O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h11,13-16,18,22H,4-10H2,1-3H3/t13-,14-,15-,16-,18-,19-,20-/m0/s1	C20H30O2	GYBGISLVORKLBN-YNZDMMAESA-N	Stenbolone	17beta-Hydroxy-2-methyl-5alpha-androst-1-en-3-one	CC1=C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)CC1=O				cas	5197-58-0;	;kegg	C14490;	;formula	C20H30O2
chebi:129956				[(2S,3S)-6-(benzenesulfonyl)-1-(cyclopentylmethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol		InChI=1S/C24H30N2O3S/c27-16-22-23(20-11-3-1-4-12-20)24(26(22)15-19-9-7-8-10-19)17-25(18-24)30(28,29)21-13-5-2-6-14-21/h1-6,11-14,19,22-23,27H,7-10,15-18H2/t22-,23+/m1/s1	426.574	C1CCC(C1)CN2[C@@H]([C@@H](C23CN(C3)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5)CO	BSIGSQJJGCVKJX-PKTZIBPZSA-N	C24H30N2O3S				lincs	LSM-41507;	;formula	C24H30N2O3S
chebi:22427				alpha-N-acetyl-epsilon-N-(indol-3-ylacetyl)-L-lysine		alpha-N-acetyl-epsilon-N-(indole-3-acteyl)-L-lysine		chebi:64632		formula	
chebi:89052				2,5-Dimethylfuran		2,5-dimethylfuran	2,5-Dimethylfurane	GSNUFIFRDBKVIE-UHFFFAOYSA-N	96.127	InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3	2,5-Dimethyl-Furan	C6H8O	CC1=CC=C(C)O1				wikipedia	2\,5-Dimethylfuran;	;cas	625-86-5;	;hmdb	HMDB33182;	;pmid	19167006	22284503;	;formula	C6H8O
chebi:113088				5-amino-4-(1,3-benzothiazol-2-yl)-1-phenyl-2H-pyrrol-3-one		VNPXKXSKKUVBEM-UHFFFAOYSA-N	307.371	C1C(=O)C(=C(N1C2=CC=CC=C2)N)C3=NC4=CC=CC=C4S3	C17H13N3OS	InChI=1S/C17H13N3OS/c18-16-15(17-19-12-8-4-5-9-14(12)22-17)13(21)10-20(16)11-6-2-1-3-7-11/h1-9H,10,18H2		chebi:23763		lincs	LSM-24498;	;formula	C17H13N3OS
chebi:24793				indoledione		C8H5NO2				formula	C8H5NO2
chebi:125166				LSM-36631		C1CCN(C1)CC2=CC=C(C=C2)C3C4C5C(C(N3CC6=CC(=CC=C6)OC(F)(F)F)C=C4CCCO)C(=O)N(C5=O)C(=O)N	612.641	SYBKMQXYJLMGPR-UHFFFAOYSA-N	InChI=1S/C32H35F3N4O5/c33-32(34,35)44-23-7-3-5-20(15-23)18-38-24-16-22(6-4-14-40)25(27-26(24)29(41)39(30(27)42)31(36)43)28(38)21-10-8-19(9-11-21)17-37-12-1-2-13-37/h3,5,7-11,15-16,24-28,40H,1-2,4,6,12-14,17-18H2,(H2,36,43)	C32H35F3N4O5				lincs	LSM-36631;	;formula	C32H35F3N4O5
chebi:67658				Isoadenolin G, (rel)-		C23H34O8	ZXTOBFVGAFEONZ-MJBJSSGESA-N	438.51130	[H][C@@]12C[C@H](OC(C)=O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@](O)(O[C@@H]5OC)[C@@]3([C@H](O)C1=C)[C@@H]2O	InChI=1S/C23H34O8/c1-10-12-9-13(30-11(2)24)14-21-8-6-7-20(3,4)15(21)18(27)23(28,31-19(21)29-5)22(14,16(10)25)17(12)26/h12-19,25-28H,1,6-9H2,2-5H3/t12-,13+,14+,15-,16-,17-,18+,19+,21-,22+,23+/m1/s1				pmid	21534539;	;formula	C23H34O8
chebi:105455				5-(1,3-benzodioxol-5-yl)-N-(2-furanylmethyl)-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinecarboxamide		430.338	C20H13F3N4O4	C1OC2=C(O1)C=C(C=C2)C3=NC4=CC(=NN4C(=C3)C(F)(F)F)C(=O)NCC5=CC=CO5	GRVOHZQLIZJKLW-UHFFFAOYSA-N	InChI=1S/C20H13F3N4O4/c21-20(22,23)17-7-13(11-3-4-15-16(6-11)31-10-30-15)25-18-8-14(26-27(17)18)19(28)24-9-12-2-1-5-29-12/h1-8H,9-10H2,(H,24,28)				lincs	LSM-16818;	;formula	C20H13F3N4O4
chebi:45039				2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethanol		2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethanol	C20H17N3O2	331.36800		chebi:23981		pdbechem	PFQ;	;formula	C20H17N3O2
chebi:120550				3-methylbenzoic acid (3,4-dihydro-2H-naphthalen-1-ylideneamino) ester		InChI=1S/C18H17NO2/c1-13-6-4-9-15(12-13)18(20)21-19-17-11-5-8-14-7-2-3-10-16(14)17/h2-4,6-7,9-10,12H,5,8,11H2,1H3	CC1=CC=CC(=C1)C(=O)ON=C2CCCC3=CC=CC=C32	C18H17NO2	279.334	BBZNBHCMNOAMGH-UHFFFAOYSA-N				lincs	LSM-31993;	;formula	C18H17NO2
chebi:2216				6-Methylpenicillin		C10H13N2O4SR	6-Methylpenicillin	C[C@]1(NC([*])=O)[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O				kegg	C11756;	;formula	C10H13N2O4SR
chebi:110675				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		ZQKSOPNYGIRHEN-XMERXJNXSA-N	InChI=1S/C27H37N3O4/c1-19-16-30(14-13-22-9-7-6-8-10-22)20(2)18-34-25-12-11-23(28-21(3)31)15-24(25)27(32)29(4)17-26(19)33-5/h6-12,15,19-20,26H,13-14,16-18H2,1-5H3,(H,28,31)/t19-,20-,26-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC3=CC=CC=C3	467.601	C27H37N3O4		chebi:24995		lincs	LSM-22120;	;formula	C27H37N3O4
chebi:84338				synthalin A		256.39090	decamethylenediguanidine	OZZMUVKANAPKGI-UHFFFAOYSA-N	1,10-bis(guanidino)decane	decamethylenebis(guanidine)	C12H28N6	InChI=1S/C12H28N6/c13-11(14)17-9-7-5-3-1-2-4-6-8-10-18-12(15)16/h1-10H2,(H4,13,14,17)(H4,15,16,18)	1,1'-decamethylenediguanidine	1,1'-decane-1,10-diyldiguanidine	NC(=N)NCCCCCCCCCCNC(N)=N	N,N'''-1,10-Decanediylbisguanidine				cas	111-23-9;	;wikipedia	Synthalin;	;pmid	4327533	13607450	13375597	13203057	13202402	13246651	4148981	13300728	12981621	6350026	13277489	13561982	13151124	4148980;	;formula	C12H28N6;	;reaxys	1794058
chebi:51837				3,8'-biflaviolin		Oc1cc(O)c2C(=O)C(=C(O)C(=O)c2c1)c1c(O)cc(O)c2C(=O)C=C(O)C(=O)c12	OOELZGXRYRWDSC-UHFFFAOYSA-N	2,3',4,6',7,8'-hexahydroxy-1,2'-binaphthalene-1',4',5,8-tetrone	2,3',4,6',7,8'-hexahydroxy-1,2'-binaphthalene-1',4',5,8-tetraone	410.28740	C20H10O10	2,3',4,6',7,8'-hexahydroxy-1,2'-binaphthyl-1',4',5,8-tetrone	InChI=1S/C20H10O10/c21-5-1-6-12(7(22)2-5)19(29)16(20(30)17(6)27)14-10(25)3-8(23)13-9(24)4-11(26)18(28)15(13)14/h1-4,21-23,25-26,30H				kegg	C18014;	;formula	C20H10O10
chebi:44946				1-hexadecanoyl-2-[(11Z)-octadec-9-enoyl]-sn-glycero-3-phospho-(1'-sn-glycerol)		(19R,25S)-22,25,26-trihydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda(5)-phosphahexacosan-19-yl (11Z)-octadec-11-enoate	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC\\C=C/CCCCCC	ADYWCMPUNIVOEA-GPJPVTGXSA-N	InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37-38,41-42H,3-12,14,16-36H2,1-2H3,(H,45,46)/b15-13-/t37-,38+/m0/s1	C40H77O10P	749.00710		chebi:64961		pdbechem	PGV;	;formula	C40H77O10P;	;lipid_maps_instance	LMGP04010008
chebi:52995				molybdopterin synthase intermediate		LKOHPNNPOQMIGG-UHFFFAOYSA-N	379.28600	InChI=1S/C10H14N5O7PS/c11-10-14-7-4(8(17)15-10)12-3-6(24)5(16)2(22-9(3)13-7)1-21-23(18,19)20/h2-3,9,12,16,24H,1H2,(H2,18,19,20)(H4,11,13,14,15,17)	C10H14N5O7PS	Nc1nc2NC3OC(COP(O)(O)=O)C(O)=C(S)C3Nc2c(=O)[nH]1	(2-amino-7-hydroxy-4-oxo-6-sulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl)methyl dihydrogen phosphate				pmid	12571226;	;formula	C10H14N5O7PS
chebi:65599				cathestatin A		InChI=1S/C17H23N3O5/c18-8-4-5-9-19-15(21)12(10-11-6-2-1-3-7-11)20-16(22)13-14(25-13)17(23)24/h1-3,6-7,12-14H,4-5,8-10,18H2,(H,19,21)(H,20,22)(H,23,24)/t12-,13-,14-/m0/s1	NCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@@H]1C(O)=O	349.38160	C17H23N3O5	ZERGYHMBBZCBJM-IHRRRGAJSA-N	(2S,3S)-3-({(2S)-1-[(4-aminobutyl)amino]-1-oxo-3-phenylpropan-2-yl}carbamoyl)oxirane-2-carboxylic acid		chebi:32955	chebi:35735	chebi:25384		chemspider	8103948;	;pmid	8642005	7766039;	;formula	C17H23N3O5;	;reaxys	7229726
chebi:109324				3-(2,4-difluoroanilino)-5,5-dimethyl-1-cyclohex-2-enone		C14H15F2NO	InChI=1S/C14H15F2NO/c1-14(2)7-10(6-11(18)8-14)17-13-4-3-9(15)5-12(13)16/h3-6,17H,7-8H2,1-2H3	CC1(CC(=CC(=O)C1)NC2=C(C=C(C=C2)F)F)C	XHITZSIFDPYHCU-UHFFFAOYSA-N	251.272				lincs	LSM-20722;	;formula	C14H15F2NO
chebi:15913		chebi:18653	chebi:312	chebi:10975		(R)-2-hydroxystearic acid		InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1	(R)-2-hydroxystearic acid	300.47664	(R)-2-hydroxystearate	CCCCCCCCCCCCCCCC[C@@H](O)C(O)=O	C18H36O3	KIHBGTRZFAVZRV-QGZVFWFLSA-N	(2R)-2-hydroxyoctadecanoic acid	(R)-2-Hydroxystearate		chebi:19660		cas	629-22-1;	;kegg	C03042;	;formula	C18H36O3
chebi:5770		chebi:43181		huperzine b		C16H20N2O	256.34288	Huperzine B	(4aR,5R,10bR)-12-methyl-2,3,4,4a,5,6-hexahydro-1H-5,10b-prop[1]eno-1,7-phenanthrolin-8(7H)-one	HUPERZINE B		chebi:25962		cas	103548-82-9;	;pdbechem	HUB;	;kegg	C09866;	;knapsack	C00001939;	;formula	256.34288	C16H20N2O
chebi:64492				ferricrocin		770.54600	(cyclo{glycyl-L-serylglycyl-N(5)-(hydroxy-kappaO)-N(5)-[1-(oxo-kappaO)ethyl]-L-ornithyl-N(5)-(hydroxy-kappaO)-N(5)-[1-(oxo-kappaO)ethyl]-L-ornithyl-N(5)-hydroxy-kappaO-N(5)-[1-(oxo-kappaO)ethyl]-L-ornithyl})iron	C28H44FeN9O13	(cyclic(glycyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithylgylcyl-L-seryl)ato(3-))iron	InChI=1S/C28H44N9O13.Fe/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41;/h19-22,38H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/q-3;+3/t19-,20-,21-,22-;/m0./s1	CC1=[O+][Fe-3]2345ON1CCC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCN(O2)C(C)=[O+]3)NC(=O)[C@H](CCCN(O4)C(C)=[O+]5)NC1=O	FNBCUYMSQPYITB-JZVQUOAUSA-N		chebi:61414		cas	23086-46-6;	;drugbank	DB03574;	;reaxys	14537062;	;formula	C28H44FeN9O13;	;pmid	19376908	21622789	17586718	20943135	11860025
chebi:46726				magnetite		Magneteisenstein	Fe3O4	Magneteisen	ferumoxytol	Magnetit	magnetita	magnetite		chebi:50821		cas	1309-38-2;	;gmelin	9726;	;formula	Fe3O4
chebi:118328				1-(2,5-difluorophenyl)-3-[2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]urea		InChI=1S/C22H27F2N3O5S/c1-14-3-2-4-17(11-14)33(30,31)27-19-8-6-16(32-21(19)13-28)9-10-25-22(29)26-20-12-15(23)5-7-18(20)24/h2-5,7,11-12,16,19,21,27-28H,6,8-10,13H2,1H3,(H2,25,26,29)/t16-,19-,21+/m0/s1	GELVUGAWQDMXAC-NBHGPNQESA-N	CC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)NC3=C(C=CC(=C3)F)F	C22H27F2N3O5S	483.531				lincs	LSM-29777;	;formula	C22H27F2N3O5S
chebi:115453				1-azepanyl-(4-methoxyphenyl)methanethione		InChI=1S/C14H19NOS/c1-16-13-8-6-12(7-9-13)14(17)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3	COC1=CC=C(C=C1)C(=S)N2CCCCCC2	C14H19NOS	QOKHKPQVXZPGFY-UHFFFAOYSA-N	249.373		chebi:51683		lincs	LSM-26910;	;formula	C14H19NOS
chebi:77368				(11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid		HIFHGEKXHBBCMU-JLNKQSITSA-N	InChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-25H2,1H3,(H,27,28)/b4-3-,7-6-,10-9-,13-12-,16-15-	386.61050	C26H42O2	26:5(omega3)	26:5(11Z,14Z,17Z,20Z,23Z)	11Z,14Z,17Z,20Z,23Z-hexacosapentaenoic acid	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC(O)=O	26:5n3	(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoic acid	all-cis-hexacosa-11,14,17,20,23-pentaenoic acid		chebi:78863	chebi:25681		formula	C26H42O2;	;lipid_maps_instance	LMFA01030831
chebi:91789				LSM-1684		C17H21NO4	CN1[C@H]2CC(CC1C3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4	303.354	InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13+,14?,15-,16?/m1/s1	STECJAGHUSJQJN-OGWGVHNISA-N		chebi:61355		lincs	LSM-1684;	;formula	C17H21NO4
chebi:129551				(2S)-2-[(4R,5S)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		482.637	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CC3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C27H34N2O4S/c1-20-16-29(21(2)19-30)34(31,32)27-14-13-23(12-11-22-9-10-22)15-25(27)33-26(20)18-28(3)17-24-7-5-4-6-8-24/h4-8,13-15,20-22,26,30H,9-10,16-19H2,1-3H3/t20-,21+,26-/m1/s1	IKKPAINHCJPYFK-YZIHRLCOSA-N	C27H34N2O4S				lincs	LSM-41102;	;formula	C27H34N2O4S
chebi:16067		chebi:811	chebi:11362		1D-myo-inositol 1,4,5,6-tetrakisphosphate		MRVYFOANPDTYBY-YORTWTKJSA-N	1D-myo-inositol 1,4,5,6-tetrakis(dihydrogen phosphate)	O[C@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O	500.07548	D-myo-Inositol 1,4,5,6-tetrakisphosphate	Inositol 1,4,5,6-tetrakisphosphate	C6H16O18P4	InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m1/s1	1D-myo-Inositol 1,4,5,6-tetrakisphosphate		chebi:25449		beilstein	3116166;	;kegg	C11555;	;formula	C6H16O18P4
chebi:115885				1-(4-methoxyphenyl)-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		470.562	InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-22-12-19(8-11-21(22)24(30)29(3)14-23(16)33-5)28-25(31)27-18-6-9-20(32-4)10-7-18/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17-,23-/m1/s1	AVBHYNTVSDLUSA-SEPYTNNBSA-N	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C	C25H34N4O5		chebi:24995		lincs	LSM-27342;	;formula	C25H34N4O5
chebi:30768		chebi:8476	chebi:26304	chebi:45227		propionic acid		Propanoic acid	C3H6O2	pseudoacetic acid	propanoic acid	ethanecarboxylic acid	acide propionique	carboxyethane	propioic acid	InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)	metacetonic acid	CH3-CH2-COOH	propoic acid	Propionsaeure	Propionic acid	acide propanoique	methylacetic acid	PROPANOIC ACID	PA	ethylformic acid	propionic acid	XBDQKXXYIPTUBI-UHFFFAOYSA-N	74.07850	CCC(O)=O		chebi:26666	chebi:26607		beilstein	506071;	;pdbechem	PPI;	;kegg	C00163	D02310;	;formula	C3H6O2;	;gmelin	1821;	;lipid_maps_instance	LMFA01010003;	;cas	79-09-4;	;drugbank	DB03766;	;pmid	1628870	15868474	16763906
chebi:30485				selenonium		H3Se(+)	SPVXKVOXSXTJOY-UHFFFAOYSA-O	H3Se	selanium	81.98382	trihydridoselenium(1+)	InChI=1S/H2Se/h1H2/p+1	selenonium	[SeH3](+)	[H][Se+]([H])[H]				gmelin	557990;	;formula	H3Se
chebi:95289				9-oxo-6-propan-2-yloxy-2-xanthenecarboxylic acid		AQFFXPQJLZFABJ-UHFFFAOYSA-N	InChI=1S/C17H14O5/c1-9(2)21-11-4-5-12-15(8-11)22-14-6-3-10(17(19)20)7-13(14)16(12)18/h3-9H,1-2H3,(H,19,20)	298.291	C17H14O5	CC(C)OC1=CC2=C(C=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)O		chebi:51149		lincs	LSM-6628;	;formula	C17H14O5
chebi:67255				2-(2-methoxyethoxy)propanoic acid		COCCOC(C)C(O)=O	JIXHYWCLUOGIMM-UHFFFAOYSA-N	C6H12O4	148.15710	InChI=1S/C6H12O4/c1-5(6(7)8)10-4-3-9-2/h5H,3-4H2,1-2H3,(H,7,8)	2-(2-methoxyethoxy)propanoic acid		chebi:25698	chebi:25384		pmid	22770225;	;formula	C6H12O4;	;reaxys	1704431
chebi:113035				3-(phenylmethylene)-1-isobenzofuranone		InChI=1S/C15H10O2/c16-15-13-9-5-4-8-12(13)14(17-15)10-11-6-2-1-3-7-11/h1-10H	C15H10O2	C1=CC=C(C=C1)C=C2C3=CC=CC=C3C(=O)O2	222.239	YRTPZXMEBGTPLM-UHFFFAOYSA-N				lincs	LSM-24445;	;formula	C15H10O2
chebi:97819				N-[(2R,3R)-4-[(4-fluorophenyl)carbamoyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyloxane-4-carboxamide		453.548	InChI=1S/C23H36FN3O5/c1-16(21(31-4)14-26(3)22(29)18-9-11-32-12-10-18)13-27(17(2)15-28)23(30)25-20-7-5-19(24)6-8-20/h5-8,16-18,21,28H,9-15H2,1-4H3,(H,25,30)/t16-,17-,21+/m1/s1	C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)C(=O)C2CCOCC2)OC	C23H36FN3O5	OIIKGOKDOCINHJ-LZJOCLMNSA-N				lincs	LSM-9198;	;formula	C23H36FN3O5
chebi:90706				Ro 41-5253		C28H36O5S	Ro-41-5253	InChI=1S/C28H36O5S/c1-5-6-7-8-9-15-33-25-19-26-24(28(3,4)14-16-34(26,31)32)18-23(25)20(2)17-21-10-12-22(13-11-21)27(29)30/h10-13,17-19H,5-9,14-16H2,1-4H3,(H,29,30)/b20-17+	S1(=O)(=O)C2=C(C(CC1)(C)C)C=C(\\C(=C\\C3=CC=C(C(=O)O)C=C3)\\C)C(=C2)OCCCCCCC	LG-629	484.650	4-{(1E)-2-[7-(heptyloxy)-4,4-dimethyl-1,1-dioxido-3,4-dihydro-2H-1-benzothiopyran-6-yl]prop-1-en-1-yl}benzoic acid	JEIWQRITHXYGIF-LVZFUZTISA-N	LG629		chebi:35618	chebi:22723		cas	144092-31-9;	;pmid	24495389	25896049	23102850	9724098;	;formula	C28H36O5S;	;reaxys	8173393
chebi:52356				dichlorine heptaoxide		oxybis(chlorane) hexaoxide	SCDFUIZLRPEIIH-UHFFFAOYSA-N	182.90200	InChI=1S/Cl2O7/c3-1(4,5)9-2(6,7)8	(perchloryloxy)chlorane trioxide	O=Cl(=O)(=O)OCl(=O)(=O)=O	dichlorine heptoxide	perchloric anhydride	Dichlorheptaoxid	Cl2O7				cas	12015-53-1;	;formula	Cl2O7
chebi:100821				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		LPOPNFSKLDAMKV-QYWGDWMGSA-N	485.541	InChI=1S/C24H34F3N3O4/c1-15-12-30(10-9-24(25,26)27)16(2)14-34-20-8-7-18(28-22(31)17-5-6-17)11-19(20)23(32)29(3)13-21(15)33-4/h7-8,11,15-17,21H,5-6,9-10,12-14H2,1-4H3,(H,28,31)/t15-,16-,21-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	C24H34F3N3O4		chebi:24995		lincs	LSM-12195;	;formula	C24H34F3N3O4
chebi:96796				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid phenyl ester		VVYGNONDBDDRFX-LQWHRVPQSA-N	459.540	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=CC=C3)[C@@H](C)CO	InChI=1S/C23H33N5O5/c1-17-13-27(18(2)15-29)22(30)10-7-11-28-19(12-24-25-28)16-32-21(17)14-26(3)23(31)33-20-8-5-4-6-9-20/h4-6,8-9,12,17-18,21,29H,7,10-11,13-16H2,1-3H3/t17-,18+,21+/m1/s1	C23H33N5O5		chebi:24995		lincs	LSM-8175;	;formula	C23H33N5O5
chebi:105508				2-[3-(2-nitroethenyl)-1-indolyl]acetic acid ethyl ester		CCOC(=O)CN1C=C(C2=CC=CC=C21)C=C[N+](=O)[O-]	IEOGPWHCLFLAGG-UHFFFAOYSA-N	InChI=1S/C14H14N2O4/c1-2-20-14(17)10-15-9-11(7-8-16(18)19)12-5-3-4-6-13(12)15/h3-9H,2,10H2,1H3	C14H14N2O4	274.272		chebi:46874		lincs	LSM-16871;	;formula	C14H14N2O4
chebi:111175				2-[[2-formamido-4-(methylthio)-1-oxobutyl]amino]-3-phenylpropanoic acid		C15H20N2O4S	VZQJQFGSAAGNSI-UHFFFAOYSA-N	CSCCC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC=O	324.397	InChI=1S/C15H20N2O4S/c1-22-8-7-12(16-10-18)14(19)17-13(15(20)21)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,16,18)(H,17,19)(H,20,21)		chebi:16670		lincs	LSM-22629;	;formula	C15H20N2O4S
chebi:124038				1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C30H41F3N4O5	594.667	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CNC	InChI=1S/C30H41F3N4O5/c1-19-17-37(20(2)18-38)28(39)25-15-24(36-29(40)35-23-10-8-22(9-11-23)30(31,32)33)12-13-26(25)42-21(3)7-5-6-14-41-27(19)16-34-4/h8-13,15,19-21,27,34,38H,5-7,14,16-18H2,1-4H3,(H2,35,36,40)/t19-,20+,21-,27-/m1/s1	JTLOVMZMVDHICP-FGCFSOHPSA-N		chebi:24995		lincs	LSM-35480;	;formula	C30H41F3N4O5
chebi:17598		chebi:8120	chebi:14789	chebi:26015	chebi:8117		phorbol 12,13-dibutanoate		C28H40O8	[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCC)[C@]1(OC(=O)CCC)[C@@]2([H])C1(C)C	phorbol 12,13-dibutyrate	Phorbol-12,13-dibutyrate	InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1	(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate	BQJRUJTZSGYBEZ-YVQNUNKESA-N	PDBu	504.61240	Phorbol 12,13-dibutanoate		chebi:37532	chebi:50477		beilstein	6551234;	;cas	37558-16-0;	;kegg	C03634;	;formula	C28H40O8
chebi:109170				3,6-bis(2-furanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole		C1=COC(=C1)C2=NN=C3N2N=C(S3)C4=CC=CO4	InChI=1S/C11H6N4O2S/c1-3-7(16-5-1)9-12-13-11-15(9)14-10(18-11)8-4-2-6-17-8/h1-6H	NTJAHJNZTGHMTR-UHFFFAOYSA-N	C11H6N4O2S	258.257				lincs	LSM-20567;	;formula	C11H6N4O2S
chebi:86567				4-methoxyacetophenone		4-methoxyphenyl methyl ketone	COc1ccc(cc1)C(C)=O	NTPLXRHDUXRPNE-UHFFFAOYSA-N	InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3	C9H10O2	150.17450	1-(4-methoxyphenyl)ethan-1-one	acetanisole	4-acetylanisole		chebi:25235	chebi:22187		cas	100-06-1;	;pmid	26044365;	;formula	C9H10O2;	;reaxys	742313
chebi:61190				beta-D-GalpNAc-(1->4)-D-GlcpNAc		beta-D-GaNAc-(1->4)-D-GlcNAc	(GalNAc)1 (GlcNAc)1	C16H28N2O11	424.40030	2-acetamido-4-O-(2-acetamido-2-deoxy-beta-D-galactopyranosyl)-2-deoxy-D-glucopyranose	GalNAcbeta1-4GlcNAc	CDOJPCSDOXYJJF-CAQKAZPESA-N	LacdiNAc	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14-,15?,16+/m1/s1	beta-D-2-acetamido-2-deoxy-galactopyranosyl-(1->4)-D-2-acetamido-2-deoxy-glucopyranose				kegg	G00690;	;pmid	22241826	12681926	12932753	11254599;	;formula	C16H28N2O11;	;reaxys	9450003
chebi:84173				4-hydroxy-6-(2-oxohenicosyl)pyran-2-one		CCCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1	RHQLSMWFRZDKAH-UHFFFAOYSA-N	4-hydroxy-6-(2-oxohenicosyl)-2H-pyran-2-one	InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)20-25-21-24(28)22-26(29)30-25/h21-22,28H,2-20H2,1H3	C26H44O4	420.62520	4-hydroxy-6-(2-oxohenicosyl)pyran-2-one		chebi:75885	chebi:17087		pmid	12941968;	;formula	C26H44O4
chebi:92540				2H-pyrazolo[4,3-b]quinoxalin-3-amine		C9H7N5	InChI=1S/C9H7N5/c10-8-7-9(14-13-8)12-6-4-2-1-3-5(6)11-7/h1-4H,(H3,10,12,13,14)	DWHVZCLBMTZRQM-UHFFFAOYSA-N	C1=CC2=NC3=C(NN=C3N=C2C=C1)N	185.186				lincs	LSM-2675;	;formula	C9H7N5
chebi:122564				N-[(4R,7S,8R)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		511.586	InChI=1S/C28H34FN3O5/c1-17-14-32(28(35)21-7-5-6-8-23(21)29)18(2)16-37-24-12-11-20(30-26(33)19-9-10-19)13-22(24)27(34)31(3)15-25(17)36-4/h5-8,11-13,17-19,25H,9-10,14-16H2,1-4H3,(H,30,33)/t17-,18+,25-/m0/s1	C28H34FN3O5	UYGLFTDABBDOCR-ATLLOTDBSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4F		chebi:24995		lincs	LSM-34007;	;formula	C28H34FN3O5
chebi:66161				samaderine E		InChI=1S/C20H26O8/c1-8-4-10(21)15(24)17(2)9(8)5-11-19-7-27-18(3,16(25)13(23)14(17)19)20(19,26)6-12(22)28-11/h4,9,11,13-16,23-26H,5-7H2,1-3H3/t9-,11+,13+,14+,15+,16-,17-,18+,19+,20+/m0/s1	MGGPOESVKAWHRB-KZOVRTNRSA-N	394.41560	[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]13[C@@]4(O)CC(=O)O2	(1beta,11beta,12alpha)-1,11,12,14-tetrahydroxy-13,20-epoxypicras-3-ene-2,16-dione	C20H26O8		chebi:35681	chebi:18946	chebi:37407	chebi:51689	chebi:26878		reaxys	6668062;	;formula	C20H26O8;	;pmid	8945767
chebi:62429				2-trans-abscisate		263.30900	JLIDBLDQVAYHNE-WEYXYWBQSA-M	InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7+	CC(\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C)=C/C([O-])=O	2-trans-abscisic acid anion	C15H19O4		chebi:62432		formula	C15H19O4
chebi:111246				N-ethyl-2-imino-10-methyl-1-[(4-methylphenyl)methyl]-5-oxo-3-dipyrido[3,4-c:1',2'-f]pyrimidinecarboxamide		401.462	InChI=1S/C23H23N5O2/c1-4-25-22(29)17-12-18-21(26-20-15(3)6-5-11-27(20)23(18)30)28(19(17)24)13-16-9-7-14(2)8-10-16/h5-12,24H,4,13H2,1-3H3,(H,25,29)	PWIFMPSYRGQJEE-UHFFFAOYSA-N	CCNC(=O)C1=CC2=C(N=C3C(=CC=CN3C2=O)C)N(C1=N)CC4=CC=C(C=C4)C	C23H23N5O2				lincs	LSM-22702;	;formula	C23H23N5O2
chebi:92737				6-(2-chlorophenyl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine		C1=CC=C(C(=C1)C2=CC3=C(C=C2)N=CN=C3NCC4=CC=CS4)Cl	351.854	C19H14ClN3S	InChI=1S/C19H14ClN3S/c20-17-6-2-1-5-15(17)13-7-8-18-16(10-13)19(23-12-22-18)21-11-14-4-3-9-24-14/h1-10,12H,11H2,(H,21,22,23)	CQHBFQHJMCXJMS-UHFFFAOYSA-N				lincs	LSM-2930;	;formula	C19H14ClN3S
chebi:5966				Iridodial glucoside tetraacetate		WRILMBKQMSIVJG-CUBFQIDASA-N	Iridodial glucoside tetraacetate	498.521	InChI=1S/C24H34O11/c1-11-7-8-17-12(2)9-30-23(19(11)17)35-24-22(33-16(6)28)21(32-15(5)27)20(31-14(4)26)18(34-24)10-29-13(3)25/h9,11,17-24H,7-8,10H2,1-6H3/t11-,17+,18+,19+,20+,21-,22+,23-,24-/m0/s1	C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC=C2C	C24H34O11				kegg	C11657;	;formula	C24H34O11
chebi:118530				4-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]-3-oxanyl]benzamide		TXCGFGBWYOSXMX-QHAWAJNXSA-N	C1C[C@@H]([C@H](O[C@H]1CC(=O)NCCC2=CC=CC=C2)CO)NC(=O)C3=CC=C(C=C3)F	414.471	C23H27FN2O4	InChI=1S/C23H27FN2O4/c24-18-8-6-17(7-9-18)23(29)26-20-11-10-19(30-21(20)15-27)14-22(28)25-13-12-16-4-2-1-3-5-16/h1-9,19-21,27H,10-15H2,(H,25,28)(H,26,29)/t19-,20+,21-/m1/s1				lincs	LSM-29979;	;formula	C23H27FN2O4
chebi:65625				3beta-[(O-beta-D-glucopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4-dimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one		1389.48160	(3beta,16beta,20R)-16-({2-O-acetyl-3-O-[2-O-(3,4-dimethoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-en-3-yl beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside	InChI=1S/C66H100O31/c1-27(2)9-13-36(70)28(3)66(83)44(94-63-57(89-29(4)69)54(38(72)25-87-63)96-62-56(45(73)37(71)24-86-62)95-58(82)30-10-14-39(84-7)40(19-30)85-8)21-35-33-12-11-31-20-32(15-17-64(31,5)34(33)16-18-65(35,66)6)90-60-51(79)49(77)47(75)43(93-60)26-88-59-53(81)50(78)55(42(23-68)92-59)97-61-52(80)48(76)46(74)41(22-67)91-61/h10-11,14,19,27-28,32-35,37-38,41-57,59-63,67-68,71-81,83H,9,12-13,15-18,20-26H2,1-8H3/t28-,32-,33+,34-,35-,37+,38-,41+,42+,43+,44-,45-,46+,47+,48-,49-,50+,51+,52+,53+,54-,55+,56+,57+,59+,60+,61-,62-,63-,64-,65-,66+/m0/s1	ZFJWITSYHMOZQR-KWGNHGRXSA-N	C66H100O31	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)C(C3)=CC[C@]3([H])[C@]4([H])CC[C@@]4(C)[C@@]3([H])C[C@H](O[C@@H]3OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5OC(=O)c5ccc(OC)c(OC)c5)[C@H]3OC(C)=O)[C@]4(O)[C@@H](C)C(=O)CCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O		chebi:22798	chebi:36054	chebi:47622		pmid	12398536;	;formula	C66H100O31
chebi:127805				(2R)-2-[(4R,5S)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		QSEJYNGOCYTBNI-IPVFLDMMSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO	499.667	C27H37N3O4S	InChI=1S/C27H37N3O4S/c1-20-16-30(21(2)19-31)35(32,33)27-13-12-23(22-9-5-4-6-10-22)15-25(27)34-26(20)18-29(3)17-24-11-7-8-14-28-24/h7-9,11-15,20-21,26,31H,4-6,10,16-19H2,1-3H3/t20-,21-,26-/m1/s1				lincs	LSM-39361;	;formula	C27H37N3O4S
chebi:114462				N-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-4-pyrazolo[3,4-d]pyrimidinamine		C20H19N5O2	InChI=1S/C20H19N5O2/c1-13-5-4-6-15(9-13)25-20-16(11-23-25)19(21-12-22-20)24-14-7-8-17(26-2)18(10-14)27-3/h4-12H,1-3H3,(H,21,22,24)	361.398	NDHVYEPEGSUFQM-UHFFFAOYSA-N	CC1=CC(=CC=C1)N2C3=C(C=N2)C(=NC=N3)NC4=CC(=C(C=C4)OC)OC				lincs	LSM-25923;	;formula	C20H19N5O2
chebi:25863				pelargonidin		3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromenylium	3,5,7-Trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chloride	Pelargonidol chloride	XVFMGWDSJLBXDZ-UHFFFAOYSA-O	Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1O	C15H11O5	pelargonidin	Pelargonidin chloride	InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1	3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium	3,4',5,7-Tetrahydroxyflavylium chloride	271.24484		chebi:16366		wikipedia	Pelargonidin;	;cas	7690-51-9	134-04-3;	;kegg	C05904;	;formula	C15H11O5;	;lipid_maps_instance	LMPK12010003;	;beilstein	1688614;	;reaxys	1688614;	;knapsack	C00007232;	;pmid	23419638	15588587
chebi:5746				Homaline		490.681	CN1CCCN(CCCCN2CCCN(C)[C@@H](CC2=O)c2ccccc2)C(=O)C[C@H]1c1ccccc1	C30H42N4O2	InChI=1S/C30H42N4O2/c1-31-17-11-21-33(29(35)23-27(31)25-13-5-3-6-14-25)19-9-10-20-34-22-12-18-32(2)28(24-30(34)36)26-15-7-4-8-16-26/h3-8,13-16,27-28H,9-12,17-24H2,1-2H3/t27-,28-/m0/s1	Homaline	LNCIXDIFZNXBDP-NSOVKSMOSA-N				cas	20410-93-9;	;kegg	C10599;	;knapsack	C00002344;	;formula	C30H42N4O2
chebi:16900		chebi:23159	chebi:13976	chebi:13977	chebi:3633		chlorophyllide a		Chlorophyllide a	ANWUQYTXRXCEMZ-NYABAGMLSA-L	Chlorophyllid a	InChI=1S/C35H36N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,17,21,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/t17-,21-,31+;/m0./s1	614.97300	C35H34MgN4O5	CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(O)=O)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31		chebi:36244	chebi:25248		beilstein	5801116;	;cas	14897-06-4;	;kegg	C02139;	;knapsack	C00007316;	;formula	C35H34MgN4O5
chebi:116218				2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]thio]-N-(phenylmethyl)acetamide		ZEWFJYBVIKDCCU-UHFFFAOYSA-N	InChI=1S/C25H28N4O2S2/c1-3-28(4-2)14-15-29-24(31)23-22(19-12-8-9-13-20(19)33-23)27-25(29)32-17-21(30)26-16-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3,(H,26,30)	CCN(CC)CCN1C(=O)C2=C(C3=CC=CC=C3S2)N=C1SCC(=O)NCC4=CC=CC=C4	C25H28N4O2S2	480.649				lincs	LSM-27674;	;formula	C25H28N4O2S2
chebi:96681				(2R)-2-[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		HVNBSBCCDAKDPU-OTPAQWSUSA-N	InChI=1S/C26H36N4O4S/c1-20-16-30(21(2)19-31)35(32,33)26-9-8-22(7-6-14-28(3)4)15-24(26)34-25(20)18-29(5)17-23-10-12-27-13-11-23/h8-13,15,20-21,25,31H,14,16-19H2,1-5H3/t20-,21-,25+/m1/s1	500.656	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	C26H36N4O4S		chebi:35618		lincs	LSM-8060;	;formula	C26H36N4O4S
chebi:69130				latrunculone B		GCLFJDBFHQMHMU-PPLVVCHYSA-N	[H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\\C=C/CC(=O)CC\\C(C)=C/C(=O)O2)O1	(1R,4Z,10Z,12S,15R,17R)-17-Hydroxy-5,12-dimethyl-17-[(4R)-2-oxo-1,3-thiazolidin-4-yl]-2,16-dioxabicyclo[13.3.1]nonadeca-4,10-diene-3,8-dione	C22H31NO6S	437.55000	InChI=1S/C22H31NO6S/c1-14-4-3-5-16(24)8-6-15(2)10-20(25)28-18-11-17(9-7-14)29-22(27,12-18)19-13-30-21(26)23-19/h3-4,10,14,17-19,27H,5-9,11-13H2,1-2H3,(H,23,26)/b4-3-,15-10-/t14-,17-,18-,19+,22-/m1/s1		chebi:25106		pmid	22129061;	;formula	C22H31NO6S
chebi:27433		chebi:5349	chebi:24247		gibberellin A53		InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1	gibberellin 53	GA53	CZEMYYICWZPENF-VOLTXKGXSA-N	Gibberellin A53	(1S,2S,3S,4R,8S,9S,12S)-12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid	7alpha-hydroxy-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid	348.43332	C20H28O5	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O		chebi:35692	chebi:20859		cas	51576-08-0;	;kegg	C06094;	;hmdb	HMDB36895;	;formula	C20H28O5;	;lipid_maps_instance	LMPR0104170007;	;beilstein	5303959;	;reaxys	5303959;	;knapsack	C00000053;	;pmid	24100624	24178491	23811778
chebi:61633				alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc-(1<->1')-Cer		Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp-(1<->1')-Cer	C51H89N2O28R	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranoside	1193.28350	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucoside		chebi:90380	chebi:23073		pmid	2435715	7691263;	;formula	C51H89N2O28R
chebi:90586				alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d20:1)		alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylicosasphingosine	ganglioside GM1a(d20:1)	O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCCCC)O)NC(*)=O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(C)=O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O	alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylicosasphing-4-enine	1335.418	alpha-Neup5Ac-(2->3)-[beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(d20:1)	C58H100N3O31R		chebi:36543		formula	C58H100N3O31R
chebi:124165				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	C25H32F3N3O5S	543.601	GHSBNWVRWBOOLF-JKSBSHDWSA-N	InChI=1S/C25H32F3N3O5S/c1-16-12-31(17(2)15-32)24(33)20-6-5-7-21(29-37(4,34)35)23(20)36-22(16)14-30(3)13-18-8-10-19(11-9-18)25(26,27)28/h5-11,16-17,22,29,32H,12-15H2,1-4H3/t16-,17+,22-/m0/s1		chebi:35358		lincs	LSM-35607;	;formula	C25H32F3N3O5S
chebi:17754		chebi:131422	chebi:14334	chebi:5448	chebi:42998	chebi:24351		glycerol		Propanetriol	Gro	Glycerol	Trihydroxypropane	Glyzerin	Glyceritol	glycerol	glycerolum	C3H8O3	OCC(O)CO	glycerine	InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2	glycyl alcohol	GLYCEROL	92.09382	PEDCQBHIVMGVHV-UHFFFAOYSA-N	propane-1,2,3-triol	Oelsuess	1,2,3-Propanetriol	Glycerin	1,2,3-Trihydroxypropane		chebi:17522		wikipedia	Glycerol;	;um-bbd_compid	c0066;	;lincs	LSM-37180;	;kegg	C00116	D00028;	;formula	C3H8O3;	;beilstein	635685;	;metacyc	GLYCEROL;	;knapsack	C00001163;	;reaxys	635685;	;cas	56-81-5;	;pdbechem	GOL;	;hmdb	HMDB00131;	;ymdb	YMDB00283;	;gmelin	26279;	;drugbank	DB04077;	;ecmdb	ECMDB00131;	;pdb	2D03	2AJS;	;pmid	16349488	14563847	16651733	16664750	23747440	19184438	22705534	17439666	17336832	16258193	14559393	7392035	12689633	15786693	23562176	19548674	7031247	19956799	16319039	17979222	19460032	16901854	19231894	15342117	11958517	12672239	19795216	16244855
chebi:100032				(2S,3R,4R)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-2-azetidinecarbonitrile		InChI=1S/C25H23FN2O3/c26-21-3-1-2-18(14-21)5-4-17-6-8-19(9-7-17)24-22(15-27)28(23(24)16-29)25(30)20-10-12-31-13-11-20/h1-3,6-9,14,20,22-24,29H,10-13,16H2/t22-,23+,24-/m1/s1	HZJTYSQKFIQHQZ-TZRRMPRUSA-N	418.461	C25H23FN2O3	C1COCCC1C(=O)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)F)CO				lincs	LSM-11411;	;formula	C25H23FN2O3
chebi:116887				N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-[methyl-(1-methyl-4-piperidinyl)amino]acetamide		C23H31ClN4O3S	PASRFKUBAKATBD-UHFFFAOYSA-N	InChI=1S/C23H31ClN4O3S/c1-4-28(19-8-6-5-7-9-19)32(30,31)20-10-11-21(24)22(16-20)25-23(29)17-27(3)18-12-14-26(2)15-13-18/h5-11,16,18H,4,12-15,17H2,1-3H3,(H,25,29)	CCN(C1=CC=CC=C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)NC(=O)CN(C)C3CCN(CC3)C	479.037		chebi:22475		lincs	LSM-28338;	;formula	C23H31ClN4O3S
chebi:95532				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-(4-methyl-1-piperazinyl)benzamide		InChI=1S/C28H43N7O4/c1-21-16-35(22(2)19-36)27(37)6-5-11-34-17-24(29-30-34)20-39-26(21)18-32(4)28(38)23-7-9-25(10-8-23)33-14-12-31(3)13-15-33/h7-10,17,21-22,26,36H,5-6,11-16,18-20H2,1-4H3/t21-,22+,26+/m0/s1	OIASBGFOQSUHIL-VVZHRXSXSA-N	C28H43N7O4	541.687	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)N4CCN(CC4)C)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-6911;	;formula	C28H43N7O4
chebi:129641				[(1R)-1'-(benzenesulfonyl)-7-methoxy-9-methyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C24H29N3O4S	InChI=1S/C24H29N3O4S/c1-26-21-14-17(31-2)8-9-19(21)22-23(26)20(15-28)25-16-24(22)10-12-27(13-11-24)32(29,30)18-6-4-3-5-7-18/h3-9,14,20,25,28H,10-13,15-16H2,1-2H3/t20-/m0/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CCN(CC4)S(=O)(=O)C5=CC=CC=C5)CO	NHMASEOOQBTKMW-FQEVSTJZSA-N	455.572				lincs	LSM-41192;	;formula	C24H29N3O4S
chebi:60779				(2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid		718.79420	3-[(1Z,6Z,12Z,17Z,23R,24S)-14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).1(13,16).0(19,24)]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-5-yl]propanoic acid	COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)[C@@]1(C)[C@@H](C(=O)OC)C(=CC=C41)C(=O)OC)c(C)c3C=C	(4R,4aS)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid 13-methyl ester	MNCZEEFHIBYYSK-SFOJKEPJSA-N	InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)24(11-14-36(46)47)32(44-30)18-33-25(12-15-37(48)51-6)21(3)28(43-33)16-31(23)42-29/h9-10,13,16-19,38,43,45H,1,11-12,14-15H2,2-8H3,(H,46,47)/b31-16-,32-18-,34-17-,35-19-/t38-,41+/m1/s1	C41H42N4O8	(2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid		chebi:25248	chebi:33575		formula	C41H42N4O8
chebi:98062				N-[(5S,6S,9S)-8-[2-(dimethylamino)acetyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C25H40N4O5	REUNTGUOEHKOBZ-NPPFBWRTSA-N	476.610	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)CN(C)C)C)OC)C	InChI=1S/C25H40N4O5/c1-8-9-23(30)26-19-10-11-20-21(12-19)34-16-18(3)29(24(31)15-27(4)5)13-17(2)22(33-7)14-28(6)25(20)32/h10-12,17-18,22H,8-9,13-16H2,1-7H3,(H,26,30)/t17-,18-,22+/m0/s1		chebi:24995		lincs	LSM-9441;	;formula	C25H40N4O5
chebi:108729				N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		NGOQGDZIZPAXSN-HEHGZKQESA-N	399.507	C18H29N3O5S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)C)[C@@H](C)CO	InChI=1S/C18H29N3O5S/c1-12-9-21(13(2)11-22)18(23)14-7-6-8-15(19-27(5,24)25)17(14)26-16(12)10-20(3)4/h6-8,12-13,16,19,22H,9-11H2,1-5H3/t12-,13-,16+/m0/s1		chebi:35358		lincs	LSM-20128;	;formula	C18H29N3O5S
chebi:58244				nocardicin A(1-)		(2R)-2-azaniumyl-4-{4-[(1Z)-2-({(3S)-1-[(R)-carboxylato(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl}amino)-N-hydroxy-2-oxoethanimidoyl]phenoxy}butanoate	InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-1/b26-18-/t16-,17+,19-/m1/s1	[NH3+][C@H](CCOc1ccc(cc1)C(=N\\O)\\C(=O)N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O	CTNZOGJNVIFEBA-UPSUJEDGSA-M	C23H23N4O9	nocardicin A anion	499.45010		chebi:33558		formula	C23H23N4O9
chebi:86863				lignin cw compound-3050		CCOC(C(C(C=1C=CC(=C(C1)OC)OCC2=CC=CC=C2)O)OC3=C(C=CC=C3OC)OC)=O	482.19406791999995	InChI=1S/C27H30O8/c1-5-33-27(29)26(35-25-21(30-2)12-9-13-22(25)31-3)24(28)19-14-15-20(23(16-19)32-4)34-17-18-10-7-6-8-11-18/h6-16,24,26,28H,5,17H2,1-4H3	C27H30O8	UJLYSMMGJGECTN-UHFFFAOYSA-N				formula	C27H30O8
chebi:67323				N,N'-Methyleno-didemnin A		InChI=1S/C50H78N6O12/c1-14-30(8)41-39(57)25-40(58)68-44(29(6)7)43(59)31(9)45(60)51-35(22-27(2)3)47(62)55-21-15-16-36(55)48(63)54(12)38(24-33-17-19-34(66-13)20-18-33)50(65)67-32(10)42(46(61)52-41)56-26-53(11)37(49(56)64)23-28(4)5/h17-20,27-32,35-39,41-42,44,57H,14-16,21-26H2,1-13H3,(H,51,60)(H,52,61)/t30-,31-,32+,35-,36-,37-,38-,39-,41+,42-,44-/m0/s1	CC[C@H](C)[C@H]1NC(=O)[C@H]([C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@@H]1O)C(C)C)N1CN(C)[C@@H](CC(C)C)C1=O	C50H78N6O12	955.18730	LSLAZLSLSCFXNW-SOOUQXMNSA-N		chebi:90209		pmid	21341712;	;formula	C50H78N6O12
chebi:49213				(S)-beta-himachalene		LCOSCMLXPAQCLQ-CQSZACIVSA-N	6beta-himachal-1(11),4-diene	InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3/t14-/m1/s1	(4aS)-3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene	[H][C@@]12C=C(C)CCC1=C(C)CCCC2(C)C	C15H24	204.35106		chebi:49210		beilstein	2554926	5731914;	;formula	C15H24
chebi:86329				(9E)-9-nitrooctadecenoic acid		(E)-9-nitrooctadec-9-enoic acid	(9E)-9-nitrooctadec-9-enoic acid	327.45890	InChI=1S/C18H33NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+	9-nitro-9E-octadecenoic acid	C18H33NO4	CQOAKBVRRVHWKV-SAPNQHFASA-N	CCCCCCCC\\C=C(/CCCCCCCC(O)=O)[N+]([O-])=O		chebi:15904	chebi:25413	chebi:86286		reaxys	10378656;	;pmid	25502724;	;formula	C18H33NO4;	;lipid_maps_instance	LMFA01120004
chebi:100261				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(3-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		481.542	UAPJRYKULVRBJS-VUHNXCBZSA-N	InChI=1S/C26H31N3O6/c30-15-23-25-21(11-19(34-23)12-24(31)28-14-16-2-1-7-27-13-16)20-10-18(3-4-22(20)35-25)29-26(32)17-5-8-33-9-6-17/h1-4,7,10,13,17,19,21,23,25,30H,5-6,8-9,11-12,14-15H2,(H,28,31)(H,29,32)/t19-,21+,23+,25-/m0/s1	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CN=CC=C5	C26H31N3O6				lincs	LSM-11636;	;formula	C26H31N3O6
chebi:95636				N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		NHORSMPXTAJMFN-FHAGJXEFSA-N	InChI=1S/C26H34N2O8S2/c1-19-16-28(20(2)18-29)38(32,33)26-13-8-21(7-6-14-34-4)15-24(26)36-25(19)17-27(3)37(30,31)23-11-9-22(35-5)10-12-23/h8-13,15,19-20,25,29H,14,16-18H2,1-5H3/t19-,20-,25+/m1/s1	C26H34N2O8S2	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO	566.690		chebi:35358		lincs	LSM-7015;	;formula	C26H34N2O8S2
chebi:126986				(6R,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C28H29FN2O3	XFRFIHVPRYILDM-WEWMWRJBSA-N	460.541	C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F	InChI=1S/C28H29FN2O3/c29-23-14-12-22(13-15-23)28(34)30-16-24-27(25(18-32)31(24)26(33)17-30)21-10-8-20(9-11-21)7-3-6-19-4-1-2-5-19/h8-15,19,24-25,27,32H,1-2,4-6,16-18H2/t24-,25+,27-/m0/s1				lincs	LSM-38549;	;formula	C28H29FN2O3
chebi:125150				LSM-36615		NOGYLJPOBZIXGR-UHFFFAOYSA-N	394.421	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C(CC=CC2=O)C3=CN=CC=C3	C22H22N2O5	InChI=1S/C22H22N2O5/c1-27-18-12-15(13-19(28-2)22(18)29-3)9-10-21(26)24-17(7-4-8-20(24)25)16-6-5-11-23-14-16/h4-6,8-14,17H,7H2,1-3H3				lincs	LSM-36615;	;formula	C22H22N2O5
chebi:66731				Periglaucine A		373.39970	InChI=1S/C20H23NO6/c1-21-5-4-18-8-13(22)17(23-2)20(24-3)19(18,21)9-16(27-20)11-6-14-15(7-12(11)18)26-10-25-14/h6-7,16-17H,4-5,8-10H2,1-3H3/t16-,17+,18-,19-,20-/m0/s1	(7alpha,8beta,10beta)-8,10-epoxy-7,8-dimethoxy-2,3-[methylenebis(oxy)]-17-methyl-6-oxohasubanan	QJDYNQYLCIPODD-WPVAHCMFSA-N	[H][C@@]12C[C@]34N(C)CC[C@]3(CC(=O)[C@@H](OC)[C@]4(OC)O1)c1cc3OCOc3cc21	C20H23NO6				pmid	18396905;	;formula	C20H23NO6
chebi:126017				1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-(4-morpholinyl)ethanone		VBHFXKMGVUKTSE-ZWSUVBHBSA-N	437.532	InChI=1S/C25H31N3O4/c1-31-19-5-2-17(3-6-19)18-4-7-22-21(14-18)25-20(23(16-29)26-22)8-9-28(25)24(30)15-27-10-12-32-13-11-27/h2-7,14,20,23,25-26,29H,8-13,15-16H2,1H3/t20-,23+,25-/m0/s1	COC1=CC=C(C=C1)C2=CC3=C(C=C2)N[C@@H]([C@H]4[C@@H]3N(CC4)C(=O)CN5CCOCC5)CO	C25H31N3O4				lincs	LSM-37584;	;formula	C25H31N3O4
chebi:71413				beta-D-GlcpNAc-(1->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	N-acetyl-beta-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C22H38N2O16/c1-6(27)23-11-16(32)19(9(4-26)37-20(11)35)40-22-18(34)17(33)14(30)10(39-22)5-36-21-12(24-7(2)28)15(31)13(29)8(3-25)38-21/h8-22,25-26,29-35H,3-5H2,1-2H3,(H,23,27)(H,24,28)/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17+,18-,19-,20-,21-,22-/m1/s1	ILSGXQJDFRRBKD-FGYPYEQSSA-N	C22H38N2O16	586.54090	GlcNAcbeta1-6Galbeta1-4GlcNAcbeta	GlcNAcb1-6Galb1-4GlcNAcb	beta-D-GlcNAc-(1->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc				pmid	19443021	25568069;	;formula	C22H38N2O16
chebi:16251		chebi:4341	chebi:23568	chebi:14106		deaminohydroxyblasticidin S		InChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/t9?,10-,13+,14-/m0/s1	C17H25N7O6	REIIQZAQCCFGIJ-LBLJTAPMSA-N	1-{4-[3-amino-5-(N-methylcarbamimidamido)pentanamido]-2,3,4-trideoxy-beta-D-erythro-hex-2-enopyranuronosyl}pyrimidine-2,4(1H,3H)-dione	CN(CCC(N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)n1ccc(=O)[nH]c1=O)C(N)=N	Deaminohydroxyblasticidin S	423.42398	Desaminohydroxyblasticidin-S		chebi:22905		pdbechem	BLO;	;kegg	C03860;	;formula	C17H25N7O6
chebi:79436				17beta-Hydroxy-2-oxa-5alpha-androstan-3-one		InChI=1S/C18H28O3/c1-17-8-7-14-12(13(17)5-6-15(17)19)4-3-11-9-16(20)21-10-18(11,14)2/h11-15,19H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,17-,18-/m0/s1	C18H28O3	292.41310	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)OC[C@]34C)[C@@H]1CC[C@@H]2O	KMTXKMXDKGLFCK-DJUKHWRNSA-N		chebi:26766		kegg	C14911;	;formula	C18H28O3
chebi:82042				Sulfometuron		350.35000	C14H14N4O5S	Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(O)=O)n1	FZMKKCQHDROFNI-UHFFFAOYSA-N	InChI=1S/C14H14N4O5S/c1-8-7-9(2)16-13(15-8)17-14(21)18-24(22,23)11-6-4-3-5-10(11)12(19)20/h3-7H,1-2H3,(H,19,20)(H2,15,16,17,18,21)		chebi:22723		cas	74223-56-6;	;kegg	C18895;	;formula	C14H14N4O5S
chebi:47059				1-[(2R)-2-amino-2-cyclohexylacetyl]-N-\{5-chloro-2-[2-(ethylamino)-2-oxoethoxy]benzyl\}-L-prolinamide		479.01196	1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE	C24H35ClN4O4	1-[(2R)-2-amino-2-cyclohexylacetyl]-N-{5-chloro-2-[2-(ethylamino)-2-oxoethoxy]benzyl}-L-prolinamide		chebi:46770		pdbechem	177;	;formula	C24H35ClN4O4
chebi:18089		chebi:5725	chebi:14400	chebi:12492	chebi:24595		N-benzoylglycine		Hippuric acid	OC(=O)CNC(=O)c1ccccc1	N-Benzoylglycine	N-benzoylglycine	InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)	Phenylcarbonylaminoacetic acid	Benzamidoessigsaeure	Benzamidoacetic acid	Hippurate	Benzoylaminoessigsaeure	C9H9NO3	QIAFMBKCNZACKA-UHFFFAOYSA-N	Benzoylaminoacetic acid	Hippursaeure	179.17270		chebi:16180		pmid	19283696	15879000	14646363	16760132	19891605	7153346	9120876	20405919	22770225	9609721	8734460	17190852;	;wikipedia	Hippuric_acid;	;kegg	C01586;	;hmdb	HMDB00714;	;formula	C9H9NO3;	;cas	495-69-2;	;metacyc	CPD-425;	;knapsack	C00030483;	;reaxys	1073987
chebi:58149				3-hydroxyphenylacetate		(3-hydroxyphenyl)acetate	C8H7O3	Oc1cccc(CC([O-])=O)c1	InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1	FVMDYYGIDFPZAX-UHFFFAOYSA-M	3-hydroxyphenylacetate(1-)	151.13940	3-hydroxyphenylacetate anion		chebi:36059		hmdb	HMDB00440;	;metacyc	3-HYDROXYPHENYLACETATE;	;formula	C8H7O3
chebi:121443				3-[(4-fluorophenyl)methylthio]-6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine		C1=CC(=CC=C1CSC2=NN=C3N2N=C(C=C3)C4=CC=NC=C4)F	C17H12FN5S	InChI=1S/C17H12FN5S/c18-14-3-1-12(2-4-14)11-24-17-21-20-16-6-5-15(22-23(16)17)13-7-9-19-10-8-13/h1-10H,11H2	337.376	NKQQHGAFJDQEFC-UHFFFAOYSA-N				lincs	LSM-32886;	;formula	C17H12FN5S
chebi:74959				O(4)-phospho-D-tyrosine		261.16840	O-phosphono-D-tyrosine	O-phospho-D-tyrosine	InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m1/s1	C9H12NO6P	DCWXELXMIBXGTH-MRVPVSSYSA-N	N[C@H](Cc1ccc(OP(O)(O)=O)cc1)C(O)=O		chebi:74956	chebi:16733		reaxys	13579292;	;formula	C9H12NO6P;	;metacyc	CPD-3729
chebi:112659				4-amino-N'-[[3-bromo-5-ethoxy-4-(1-naphthalenylmethoxy)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide		509.356	InChI=1S/C23H21BrN6O3/c1-2-31-19-11-14(12-27-28-22(25)20-23(26)30-33-29-20)10-18(24)21(19)32-13-16-8-5-7-15-6-3-4-9-17(15)16/h3-12H,2,13H2,1H3,(H2,25,28)(H2,26,30)	C23H21BrN6O3	CCOC1=C(C(=CC(=C1)C=NN=C(C2=NON=C2N)N)Br)OCC3=CC=CC4=CC=CC=C43	TVXDYAQKPKQXHU-UHFFFAOYSA-N				lincs	LSM-24069;	;formula	C23H21BrN6O3
chebi:72406				lysophosphatidylserine 16:1(1-)		494.5383	C22H41NO9P	lysophosphatidylserine(16:1)	Lyso-PS(16:1)	LPS(16:1)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	LPS 16:1		chebi:68497		formula	C22H41NO9P
chebi:16842		chebi:337763	chebi:5142	chebi:24077	chebi:14274		formaldehyde		InChI=1S/CH2O/c1-2/h1H2	WSFSSNUMVMOOMR-UHFFFAOYSA-N	Methanal	formaldehyde	Formalin	Formaldehyde	CH2O	Oxomethylene	FORMALIN	FORMALDEHYDE	[H]C([H])=O	30.02598	Oxomethane	Methylene oxide	Formaldehyd		chebi:17478		wikipedia	Formaldehyde;	;um-bbd_compid	c0122;	;pdbechem	FOR	FLH;	;kegg	C00067	D00017;	;formula	CH2O;	;beilstein	1209228;	;reaxys	1209228;	;cas	50-00-0;	;hmdb	HMDB01426;	;gmelin	445;	;drugbank	DB03843;	;pmid	7896413	18837732	9686972	15091529	17618393	25042713	7548723	7689168	16423181	110589	12686735	7381846
chebi:126442				1-[[(2R,3R)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		581.704	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	C31H43N5O6	InChI=1S/C31H43N5O6/c1-20-17-36(21(2)19-37)29(38)25-11-8-12-26(34-30(39)32-22-9-6-5-7-10-22)28(25)42-27(20)18-35(3)31(40)33-23-13-15-24(41-4)16-14-23/h8,11-16,20-22,27,37H,5-7,9-10,17-19H2,1-4H3,(H,33,40)(H2,32,34,39)/t20-,21+,27+/m1/s1	SWAMQWMVKYBBNH-BUEREQSYSA-N				lincs	LSM-38006;	;formula	C31H43N5O6
chebi:81086				di-trans,poly-cis-Pentaprenyl diphosphate		2-cis,6-cis,10-trans,14-trans-Geranylfarnesyl diphosphate	JMVSBFJBMXQNJW-PSTDWBAXSA-N	2-cis,6-cis,10-trans,14-trans-Pentaprenyl diphosphate	InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17-,25-19-	C25H44O7P2	518.56020	ditrans,dicis-Pentaprenyl diphosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O		chebi:37841		kegg	C17435;	;formula	C25H44O7P2
chebi:65189				9-deoxy-9-acetamido-alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine		InChI=1S/C27H45N3O19/c1-8(32)28-5-12(36)17(37)23-15(29-9(2)33)11(35)4-27(49-23,26(43)44)45-7-14-18(38)20(40)21(41)25(47-14)48-22-13(6-31)46-24(42)16(19(22)39)30-10(3)34/h11-25,31,35-42H,4-7H2,1-3H3,(H,28,32)(H,29,33)(H,30,34)(H,43,44)/t11-,12+,13+,14+,15+,16+,17+,18-,19+,20-,21+,22+,23+,24+,25-,27+/m0/s1	JJBUKMZTIWZKGT-ICTHHDDWSA-N	9-NAc-alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc	715.65490	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CNC(C)=O	9NAcNeu5Acalpha2-6Galbeta1-4GlcNAcbeta	5,9-diacetamido-3,5,9-trideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	9-NAc-alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc	C27H45N3O19				pmid	19443021;	;formula	C27H45N3O19
chebi:114650				6-(2-oxopropylthio)-3-pyridinecarboxylic acid		211.239	C9H9NO3S	InChI=1S/C9H9NO3S/c1-6(11)5-14-8-3-2-7(4-10-8)9(12)13/h2-4H,5H2,1H3,(H,12,13)	CC(=O)CSC1=NC=C(C=C1)C(=O)O	LRBIKSYRCFHKBN-UHFFFAOYSA-N		chebi:33859		lincs	LSM-26112;	;formula	C9H9NO3S
chebi:9598				Tiludronic acid		318.610	OP(O)(=O)C(Sc1ccc(Cl)cc1)P(O)(O)=O	InChI=1S/C7H9ClO6P2S/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14)	Tiludronate	Tiludronic acid	DKJJVAGXPKPDRL-UHFFFAOYSA-N	C7H9ClO6P2S				cas	89987-06-4;	;kegg	C08141	D08599;	;formula	C7H9ClO6P2S
chebi:91634				2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methylpentanoic acid		CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N	555.624	URLZCHNOLZSCCA-UHFFFAOYSA-N	C28H37N5O7	InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)		chebi:16670		lincs	LSM-1461;	;formula	C28H37N5O7
chebi:46023				1-[(3xi,5S)-5-C-amino-2-deoxy-5-O-phosphono-D-glycero-pentofuranosyl]-5-methylpyrimidine-2,4(1H,3H)-dione		InChI=1S/C10H16N3O8P/c1-4-3-13(10(16)12-9(4)15)6-2-5(14)7(20-6)8(11)21-22(17,18)19/h3,5-8,14H,2,11H2,1H3,(H,12,15,16)(H2,17,18,19)/t5-,6-,7-,8+/m1/s1	337.22322	YPDAOXOSTLRJNJ-XUTVFYLZSA-N	[H]O[C@]1([H])C([H])([H])[C@@]([H])(O[C@@]1([H])[C@]([H])(OP(=O)(O[H])O[H])N([H])[H])n1c([H])c(c(=O)n([H])c1=O)C([H])([H])[H]	1-[(3XI,5S)-5-C-AMINO-2-DEOXY-5-O-PHOSPHONO-D-GLYCERO-PENTOFURANOSYL]-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE		chebi:36995		pdbechem	TM1;	;formula	
chebi:118824				N-cyclobutyl-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[oxo(propylamino)methyl]amino]-2-oxanyl]acetamide		InChI=1S/C16H29N3O4/c1-2-8-17-16(22)19-13-7-6-12(23-14(13)10-20)9-15(21)18-11-4-3-5-11/h11-14,20H,2-10H2,1H3,(H,18,21)(H2,17,19,22)/t12-,13-,14+/m1/s1	327.420	YUDVUYFJPOOWEQ-MCIONIFRSA-N	C16H29N3O4	CCCNC(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CC(=O)NC2CCC2				lincs	LSM-30273;	;formula	C16H29N3O4
chebi:88966				DG(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z)/0:0)		Diacylglycerol(18:4n3/20:2n6)	Diacylglycerol	DG(18:4w3/20:2w6)	Diglyceride	DG(38:6)	DAG(18:4/20:2)	Diacylglycerol(18:4w3/20:2w6)	1-Stearidonoyl-2-eicosadienoyl-sn-glycerol	(2S)-1-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (11Z,14Z)-icosa-11,14-dienoate	Diacylglycerol(18:4/20:2)	Diacylglycerol(38:6)	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,25,27,39,42H,3-5,7,9-10,15-16,20,22-24,26,28-38H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,21-18-,27-25-/t39-/m0/s1	DG(18:4n3/20:2n6)	DAG(18:4n3/20:2n6)	640.977	O(C[C@](CO)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])C(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	DAG(18:4w3/20:2w6)	DAG(38:6)	QXTGXTDCIADQLB-QOMNQLAJSA-N	DG(18:4/20:2)	C41H68O5		chebi:18035		hmdb	HMDB07341;	;pmid	20671299;	;formula	C41H68O5
chebi:76161				(R)-2-hydroperoxy-alpha-linolenate		(R)-2-hydroperoxy-(9Z,12Z,15Z)-octadecatrienoate	BFDKCISGMFXZOW-KITAFTRQSA-M	C18H29O4	(R)-2-hydroperoxy-alpha-linolenate(1-)	CC\\C=C/C\\C=C/C\\C=C/CCCCCC[C@@H](OO)C([O-])=O	(2R,9Z,12Z,15Z)-2-hydroperoxyoctadeca-9,12,15-trienoate	309.42050	InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22-21)18(19)20/h3-4,6-7,9-10,17,21H,2,5,8,11-16H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-/t17-/m1/s1		chebi:76567	chebi:64012	chebi:57560	chebi:133558		formula	C18H29O4
chebi:124351				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		XSVWXWXXBTWSOZ-LZJOCLMNSA-N	InChI=1S/C23H32N4O5S/c1-16-12-27(17(2)15-28)23(29)19-6-5-7-20(25-33(4,30)31)22(19)32-21(16)14-26(3)13-18-8-10-24-11-9-18/h5-11,16-17,21,25,28H,12-15H2,1-4H3/t16-,17-,21+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	C23H32N4O5S	476.591		chebi:35358		lincs	LSM-35793;	;formula	C23H32N4O5S
chebi:76919				(S)-nisoldipine		(S)-(+)-nisoldipine	(+)-(S)-nisoldipine	(+)-(S)-methyl 2-methylpropyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate	(+)-nisoldipine	InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3/t18-/m0/s1	(+)-methyl 2-methylpropyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate	(S)-(+)-methyl 2-methylpropyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate	COC(=O)C1=C(C)NC(C)=C([C@H]1c1ccccc1[N+]([O-])=O)C(=O)OCC(C)C	C20H24N2O6	388.41440	methyl 2-methylpropyl (4S)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate	VKQFCGNPDRICFG-SFHVURJKSA-N		chebi:76917		pmid	12483453;	;formula	C20H24N2O6
chebi:79367				glucoraphenin		C12H21NO9S3	419.495	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\S(O)(=O)=O)/CCC=CS(=O)C	1-S-[(1Z)-5-(methylsulfinyl)-N-(sulfooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose	HWABDHHTQMTFMW-OOLORDSESA-N	InChI=1S/C12H21NO9S3/c1-24(18)5-3-2-4-8(13-25(19,20)21)23-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3?,13-8-/t7-,9-,10+,11-,12+,24?/m1/s1		chebi:79316		kegg	C08420;	;formula	C12H21NO9S3;	;cas	28463-24-3;	;pmid	17579433	24835035;	;knapsack	C00001481;	;reaxys	8941049
chebi:63185				N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-alaninamide		327.40300	C13H21N5O3S	CCCCNC(=O)[C@H](C)NC(=O)C(=N/OC)\\c1csc(N)n1	InChI=1S/C13H21N5O3S/c1-4-5-6-15-11(19)8(2)16-12(20)10(18-21-3)9-7-22-13(14)17-9/h7-8H,4-6H2,1-3H3,(H2,14,17)(H,15,19)(H,16,20)/b18-10-/t8-/m0/s1	GRCGNSKUNCUPQI-XFOUOXGESA-N	N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-alaninamide		chebi:36816	chebi:22475		pmid	21425867;	;formula	C13H21N5O3S
chebi:83915				N-(2-hydroxytetracosadienoyl)-(3-O-sulfo-D-galactosyl)sphingosine(1-)		903.2768	3-O-sulfo-D-galactosyl-N-(2-hydroxytetracosadienoyl)sphing-4-enine(1-)	2-OH-C24:2 galactosylceramide sulfate	N-(2-hydroxy-tetracosadienoyl)-(3-O-sulfo-D-galactosyl)-sphing-4-enine	C48H88NO12S	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC(=O)C(O)[*]		chebi:83875		formula	C48H88NO12S
chebi:22454				alpha-hydroxymethyl succinate semialdehyde		2-hydroxymethyl succinate semialdehyde	alpha-hydroxymethyl succinate semialdehyde		chebi:26805		kegg	C06053
chebi:99688				LSM-11067		C24H34N4O5S	490.618	NRVZDTJJXPAHOA-VXSCBNMQSA-N	CN1CCN(CC1)C(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CCCCC5)[C@H]2N3S(=O)(=O)C)CO	InChI=1S/C24H34N4O5S/c1-25-10-12-26(13-11-25)24(31)21-18(15-29)20-14-27-19(22(21)28(20)34(2,32)33)9-8-17(23(27)30)16-6-4-3-5-7-16/h6,8-9,18,20-22,29H,3-5,7,10-15H2,1-2H3/t18-,20-,21+,22+/m0/s1		chebi:46770		lincs	LSM-11067;	;formula	C24H34N4O5S
chebi:118556				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3-oxanyl]propanamide		InChI=1S/C18H33N3O4/c1-2-17(23)20-15-7-6-14(25-16(15)13-22)12-18(24)19-8-11-21-9-4-3-5-10-21/h14-16,22H,2-13H2,1H3,(H,19,24)(H,20,23)/t14-,15+,16-/m1/s1	355.473	FOYMHNRGVNUWHD-OWCLPIDISA-N	CCC(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CC(=O)NCCN2CCCCC2	C18H33N3O4				lincs	LSM-30005;	;formula	C18H33N3O4
chebi:114530				N-[2-(methylthio)-1,3-benzothiazol-6-yl]-2-furancarboxamide		290.363	NTDRTSAQTBRJNC-UHFFFAOYSA-N	CSC1=NC2=C(S1)C=C(C=C2)NC(=O)C3=CC=CO3	InChI=1S/C13H10N2O2S2/c1-18-13-15-9-5-4-8(7-11(9)19-13)14-12(16)10-3-2-6-17-10/h2-7H,1H3,(H,14,16)	C13H10N2O2S2				lincs	LSM-25991;	;formula	C13H10N2O2S2
chebi:80828				Gastrodin		C13H18O7	OC[C@H]1O[C@@H](Oc2ccc(CO)cc2)[C@H](O)[C@@H](O)[C@@H]1O	4-(Hydroxymethyl)phenyl-beta-D-glucopyranoside	InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1	PUQSUZTXKPLAPR-UJPOAAIJSA-N	286.27780				cas	62499-27-8;	;kegg	C16964;	;formula	C13H18O7
chebi:65778				16beta,17-dihydroxy-ent-kaurane-19-oic acid		C20H32O4	16beta,17-dihydroxy-ent-kaurane-19-oic acid	InChI=1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-,19+,20-/m1/s1	C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@](O)(CO)C3)C(O)=O	336.46570	(5beta,8alpha,9beta,10alpha)-16,17-dihydroxykauran-18-oic acid	MRBLTWPEPGRXQN-WMUQSPHGSA-N		chebi:15734	chebi:35868	chebi:26878		reaxys	5382270;	;formula	C20H32O4;	;pmid	8786370
chebi:103035				2-[(2R,4aS,12aR)-5-methyl-6-oxo-8-[[oxo-[3-(trifluoromethyl)phenyl]methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		C24H23F3N2O6	InChI=1S/C24H23F3N2O6/c1-29-18-7-6-16(11-21(30)31)35-20(18)12-34-19-8-5-15(10-17(19)23(29)33)28-22(32)13-3-2-4-14(9-13)24(25,26)27/h2-5,8-10,16,18,20H,6-7,11-12H2,1H3,(H,28,32)(H,30,31)/t16-,18+,20+/m1/s1	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)C(F)(F)F)CC(=O)O	MPULVBUDJGIXBK-KPFFTGBYSA-N	492.445				lincs	LSM-14381;	;formula	C24H23F3N2O6
chebi:79128				mbas#3		NKVDNSIHZYHTDR-KADWPSLISA-N	InChI=1S/C20H32O7/c1-5-13(2)19(24)27-17-12-16(21)20(26-15(17)4)25-14(3)10-8-6-7-9-11-18(22)23/h5,9,11,14-17,20-21H,6-8,10,12H2,1-4H3,(H,22,23)/b11-9+,13-5+/t14-,15+,16-,17-,20-/m1/s1	(2E,8R)-8-({3,6-dideoxy-4-O-[(2E)-2-methylbut-2-enoyl]-alpha-L-arabino-hexopyranosyl}oxy)non-2-enoic acid	384.46390	C20H32O7	8R-(3'R-hydroxy-5'R-O-((E)-2-methyl-2-butenoyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-nonenoic acid	C\\C=C(/C)C(=O)O[C@@H]1C[C@@H](O)[C@H](O[C@H](C)CCCC\\C=C\\C(O)=O)O[C@H]1C		chebi:79020	chebi:79127		smid	mbas%233;	;cas	1355681-26-3;	;pmid	22239548;	;formula	C20H32O7;	;reaxys	22233418
chebi:82043				tebutam		233.34920	InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3	N-benzyl-N-isopropylpivalamide	N-Benzyl-N-isopropyltrimethylacetamide	C15H23NO	Butam	N-benzyl-2,2-dimethyl-N-(propan-2-yl)propanamide	RJKCKKDSSSRYCB-UHFFFAOYSA-N	CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C		chebi:29347		pesticides	tebutam;	;kegg	C18896;	;formula	C15H23NO;	;cas	35256-85-0;	;patent	EP0110660	US4456472;	;agr	IND86014658
chebi:132999				DSGEGDFLAEGGGVR		[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C(C)C)=O)CCC(=O)O)C)CC(C)C)(NC([C@@H](NC(CNC([C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)CO)CCC(O)=O)=O)=O)CC(=O)O)=O)CC1=CC=CC=C1	C60H92N18O25	JAMFMQAPZKXSKC-JLGYDLMFSA-N	1465.480	Asp-Ser-Gly-Glu-Gly-Asp-Phe-Leu-Ala-Glu-Gly-Gly-Gly-Val-Arg	L-alpha-aspartyl-L-serylglycyl-L-alpha-glutamylglycyl-L-alpha-aspartyl-L-phenylalanyl-L-leucyl-L-alanyl-L-alpha-glutamylglycylglycylglycyl-L-valyl-L-arginine	InChI=1S/C60H92N18O25/c1-28(2)18-36(55(98)70-30(5)50(93)73-34(14-16-46(87)88)53(96)67-23-41(81)65-22-40(80)66-24-44(84)78-49(29(3)4)58(101)74-35(59(102)103)12-9-17-64-60(62)63)75-56(99)37(19-31-10-7-6-8-11-31)76-57(100)38(21-48(91)92)72-43(83)26-68-52(95)33(13-15-45(85)86)71-42(82)25-69-54(97)39(27-79)77-51(94)32(61)20-47(89)90/h6-8,10-11,28-30,32-39,49,79H,9,12-27,61H2,1-5H3,(H,65,81)(H,66,80)(H,67,96)(H,68,95)(H,69,97)(H,70,98)(H,71,82)(H,72,83)(H,73,93)(H,74,101)(H,75,99)(H,76,100)(H,77,94)(H,78,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,102,103)(H4,62,63,64)/t30-,32-,33-,34-,35-,36-,37-,38-,39-,49-/m0/s1	L-Asp-L-Ser-Gly-L-Glu-Gly-L-Asp-L-Phe-L-Leu-L-Ala-L-Glu-Gly-Gly-Gly-L-Val-L-Arg		chebi:15841		reaxys	22140206;	;formula	C60H92N18O25
chebi:8024				perindopril		ethyl N-{(2S)-1-[(2S,3aS,7aS)-2-carboxyoctahydro-1H-indol-1-yl]-1-oxopropan-2-yl}-L-norvalinate	InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1	(2S,3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid	C19H32N2O5	IPVQLZZIHOAWMC-QXKUPLGCSA-N	perindoprilum	perindopril	[H][C@@]12CCCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC	368.46786		chebi:36244	chebi:23990	chebi:46874		wikipedia	Perindopril;	;lincs	LSM-4080;	;kegg	C07706	D03753;	;hmdb	HMDB14928;	;formula	C19H32N2O5;	;cas	82834-16-0;	;drugbank	DB00790;	;pmid	24602481	24554346	24511479	24590580	24324048	24357222	24664905	24291100	24515310;	;reaxys	4300272
chebi:77280				dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose		IKOVYVWEGRIBDT-JGQKHYKVSA-N	CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)N=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	573.38210	C18H29N3O14P2	InChI=1S/C18H29N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/t10-,11-,12+,13+,14+,15-,18-/m0/s1				metacyc	CPD-16428;	;formula	C18H29N3O14P2;	;pmid	20866105	18983146
chebi:78434				5'-AAAAATCCTTTTTGGATTAAA-3'		Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O	d(AAAAATCCTTTTTGGATTAAA)	5'-ApApApApApTpCpCpTpTpTpTpTpGpGpApTpTpApApA-3'	InChI=1S/C203H256N82O118P20/c1-83-39-272(201(300)262-187(83)288)143-27-95(117(373-143)52-353-416(327,328)396-100-32-149(279-76-244-160-171(215)226-67-235-180(160)279)378-122(100)57-358-420(335,336)400-104-36-153(283-80-248-164-175(219)230-71-239-184(164)283)380-124(104)59-359-421(337,338)401-103-35-152(282-79-247-163-174(218)229-70-238-183(163)282)379-123(103)58-357-419(333,334)398-99-31-148(278-75-243-159-170(214)225-66-234-179(159)278)375-119(99)54-344-405(305,306)384-87-19-146(363-107(87)42-286)276-73-241-157-168(212)223-64-232-177(157)276)392-413(321,322)351-50-115-93(25-141(371-115)270-16-9-133(209)256-199(270)298)390-411(317,318)349-48-113-91(23-139(369-113)268-14-7-131(207)254-197(268)296)388-409(313,314)347-46-111-89(21-137(367-111)266-12-5-129(205)252-195(266)294)386-407(309,310)345-44-109-88(20-136(365-109)265-11-4-128(204)251-194(265)293)385-406(307,308)346-45-110-90(22-138(366-110)267-13-6-130(206)253-196(267)295)387-408(311,312)348-47-112-92(24-140(368-112)269-15-8-132(208)255-198(269)297)389-410(315,316)350-49-114-94(26-142(370-114)271-17-10-134(210)257-200(271)299)391-412(319,320)361-61-126-105(37-154(382-126)284-81-249-165-185(284)258-192(220)260-190(165)291)403-423(341,342)362-62-127-106(38-155(383-127)285-82-250-166-186(285)259-193(221)261-191(166)292)402-422(339,340)360-60-125-101(33-150(381-125)280-77-245-161-172(216)227-68-236-181(161)280)397-417(329,330)354-53-118-96(28-144(374-118)273-40-84(2)188(289)263-202(273)301)393-414(323,324)352-51-116-97(29-145(372-116)274-41-85(3)189(290)264-203(274)302)394-415(325,326)355-56-121-102(34-151(377-121)281-78-246-162-173(217)228-69-237-182(162)281)399-418(331,332)356-55-120-98(30-147(376-120)277-74-242-158-169(213)224-65-233-178(158)277)395-404(303,304)343-43-108-86(287)18-135(364-108)275-72-240-156-167(211)222-63-231-176(156)275/h4-17,39-41,63-82,86-127,135-155,286-287H,18-38,42-62H2,1-3H3,(H,303,304)(H,305,306)(H,307,308)(H,309,310)(H,311,312)(H,313,314)(H,315,316)(H,317,318)(H,319,320)(H,321,322)(H,323,324)(H,325,326)(H,327,328)(H,329,330)(H,331,332)(H,333,334)(H,335,336)(H,337,338)(H,339,340)(H,341,342)(H2,204,251,293)(H2,205,252,294)(H2,206,253,295)(H2,207,254,296)(H2,208,255,297)(H2,209,256,298)(H2,210,257,299)(H2,211,222,231)(H2,212,223,232)(H2,213,224,233)(H2,214,225,234)(H2,215,226,235)(H2,216,227,236)(H2,217,228,237)(H2,218,229,238)(H2,219,230,239)(H,262,288,300)(H,263,289,301)(H,264,290,302)(H3,220,258,260,291)(H3,221,259,261,292)/t86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+/m0/s1	C203H256N82O118P20	HVQYPBWLGSXGBX-DQDNKNLRSA-N	5'-d[AAAAATCCTTTTTGGATTAAA]-3'	6352.15860	d(A-A-A-A-A-T-C-C-T-T-T-T-T-G-G-A-T-T-A-A-A)				pmid	7510750;	;formula	C203H256N82O118P20
chebi:120406				N-[3-[[2-(2-bromo-4,6-dimethylphenoxy)-1-oxoethyl]amino]phenyl]-2-furancarboxamide		JUCUPCWNKKCUDA-UHFFFAOYSA-N	InChI=1S/C21H19BrN2O4/c1-13-9-14(2)20(17(22)10-13)28-12-19(25)23-15-5-3-6-16(11-15)24-21(26)18-7-4-8-27-18/h3-11H,12H2,1-2H3,(H,23,25)(H,24,26)	443.291	CC1=CC(=C(C(=C1)Br)OCC(=O)NC2=CC=CC(=C2)NC(=O)C3=CC=CO3)C	C21H19BrN2O4				lincs	LSM-31849;	;formula	C21H19BrN2O4
chebi:117034				LSM-28482		InChI=1S/C23H20N2O6/c1-13-12-18(24-31-13)25-20(16-6-4-5-7-17(16)30-3)19(22(27)23(25)28)21(26)14-8-10-15(29-2)11-9-14/h4-12,19-20H,1-3H3	CC1=CC(=NO1)N2C(C(C(=O)C2=O)C(=O)C3=CC=C(C=C3)OC)C4=CC=CC=C4OC	420.416	C23H20N2O6	DOLOWUAGPILZPY-UHFFFAOYSA-N		chebi:76224		lincs	LSM-28482;	;formula	C23H20N2O6
chebi:16942		chebi:11413	chebi:870	chebi:19303		lipid X		CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O	2,3-Bis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl 1-phosphate	2,3-Bis[(3R)-3-hydroxymyristoyl]-alpha-D-glucosaminyl 1-phosphate	711.86114	InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26-,27-,28-,31-,32-,33-,34-/m1/s1	C34H66NO12P	2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose	HEHQDWUWJVPREQ-XQJZMFRCSA-N	Lipid X				cas	86559-73-1;	;pdbechem	LP5;	;kegg	C04824;	;formula	C34H66NO12P;	;lipid_maps_instance	LMSL01020001;	;beilstein	4629355
chebi:2184				6-Ethylmorphine		313.392	SWYNUDMXTNTERF-SSTWWWIQSA-N	C19H23NO3	6-Ethylmorphine	CCO[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3C)c45	InChI=1S/C19H23NO3/c1-3-22-15-7-5-12-13-10-11-4-6-14(21)17-16(11)19(12,18(15)23-17)8-9-20(13)2/h4-7,12-13,15,18,21H,3,8-10H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1				kegg	C11780;	;formula	C19H23NO3
chebi:120299				2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		InChI=1S/C22H31N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-8,16,18-20,26H,9-15H2,1H3,(H,23,27)(H,24,28)/t16-,18-,19-,20-/m1/s1	417.499	C22H31N3O5	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	NQVHKOMHSOOYQX-VBSBHUPXSA-N		chebi:22475		lincs	LSM-31742;	;formula	C22H31N3O5
chebi:116247				4-chloro-6-(4-methoxyphenyl)-2-phenyl-5-pyrimidinecarbonitrile		321.761	COC1=CC=C(C=C1)C2=C(C(=NC(=N2)C3=CC=CC=C3)Cl)C#N	C18H12ClN3O	InChI=1S/C18H12ClN3O/c1-23-14-9-7-12(8-10-14)16-15(11-20)17(19)22-18(21-16)13-5-3-2-4-6-13/h2-10H,1H3	GVCAJCMWYITQHP-UHFFFAOYSA-N				lincs	LSM-27702;	;formula	C18H12ClN3O
chebi:65577				cardivin B		468.53720	PQWUSRCSCCYNSK-FBXXSWLTSA-N	C24H36O9	2,10-dihydroxy-5-oxo-6-[(2-methylbutyl)oxy]-9-(isobutyloxy)germacran-8,12-olide	[H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](OC(=O)C(C)CC)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(C)C	InChI=1S/C24H36O9/c1-8-12(4)22(28)31-18-16-14(6)23(29)32-19(16)20(33-21(27)11(2)3)24(7,30)10-15(25)9-13(5)17(18)26/h11-13,15-16,18-20,25,30H,6,8-10H2,1-5,7H3/t12?,13-,15-,16-,18-,19+,20-,24-/m0/s1	(3aR,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-[(2-methylpropanoyl)oxy]-2,5-dioxododecahydrocyclodeca[b]furan-4-yl 2-methylbutanoate		chebi:73011	chebi:3992	chebi:35681	chebi:26878		pmid	9392887;	;formula	C24H36O9
chebi:86733				lignin cw compound-2039		304.09468823199995	InChI=1S/C16H16O6/c1-20-13-5-10(8-17)3-4-12(13)22-15-7-11(9-18)6-14(21-2)16(15)19/h3-7,9,17,19H,8H2,1-2H3	AQHJCMQJDYQRIR-UHFFFAOYSA-N	COC=1C=C(C=CC1OC2=CC(=CC(=C2O)OC)C=O)CO	C16H16O6		chebi:35618		formula	C16H16O6
chebi:76211				tritylium		c1ccc(cc1)[C+](c1ccccc1)c1ccccc1	OLFPYUPGPBITMH-UHFFFAOYSA-N	243.32240	C19H15	InChI=1S/C19H15/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H/q+1	triphenylmethylium				pmid	20564285	20496349	21951263	23203839	12515531;	;formula	C19H15
chebi:95918				(2R)-2-[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		HVNBSBCCDAKDPU-DNRQZRRGSA-N	500.656	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	C26H36N4O4S	InChI=1S/C26H36N4O4S/c1-20-16-30(21(2)19-31)35(32,33)26-9-8-22(7-6-14-28(3)4)15-24(26)34-25(20)18-29(5)17-23-10-12-27-13-11-23/h8-13,15,20-21,25,31H,14,16-19H2,1-5H3/t20-,21-,25-/m1/s1		chebi:35618		lincs	LSM-7297;	;formula	C26H36N4O4S
chebi:37859				sulfenate		HOS	sulfenate	sulfanolate	[H]S[O-]	49.07334	[SHO](-)	hydridooxidosulfate(1-)	InChI=1S/H2OS/c1-2/h1-2H/p-1	RVEZZJVBDQCTEF-UHFFFAOYSA-M	HSO(-)				gmelin	239436;	;formula	HOS
chebi:90703				gamendazole		trans-3-(1-benzyl-6-(trifluoromethyl)-1H-indazol-3-yl)acrylic acid	InChI=1S/C18H11Cl2F3N2O2/c19-12-3-1-10(14(20)8-12)9-25-16-7-11(18(21,22)23)2-4-13(16)15(24-25)5-6-17(26)27/h1-8H,9H2,(H,26,27)/b6-5+	415.194	N=1N(C2=C(C1\\C=C\\C(O)=O)C=CC(=C2)C(F)(F)F)CC3=CC=C(C=C3Cl)Cl	C18H11Cl2F3N2O2	(2E)-3-{1-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-3-yl}prop-2-enoic acid	KYYQMVUKYQCSQY-AATRIKPKSA-N		chebi:79020	chebi:23697		wikipedia	Gamendazole;	;pmid	21129982	22995542	18218611	26308587	18218612	26413399;	;formula	C18H11Cl2F3N2O2;	;reaxys	12542895
chebi:51646				benzeneboronic acid cyclic [(m-tolyloxy)methyl]ethylene ester		4-[(3-methylphenoxy)methyl]-2-phenyl-1,3,2-dioxaborolane	268.11538	InChI=1S/C16H17BO3/c1-13-6-5-9-15(10-13)18-11-16-12-19-17(20-16)14-7-3-2-4-8-14/h2-10,16H,11-12H2,1H3	2-phenyl-4-((m-tolyloxy)methyl)-1,3-dioxa-2-boracyclopentane	FMZQKNBWZBVWKC-UHFFFAOYSA-N	C16H17BO3	Cc1cccc(OCC2COB(O2)c2ccccc2)c1				cas	2170-21-0;	;beilstein	3036272;	;formula	C16H17BO3
chebi:70086				3-(3,4,5-timethoxyphenyl)propanoylpyrrole		OEPMYHLWGJDONN-UHFFFAOYSA-N	COc1cc(CCC(=O)n2cccc2)cc(OC)c1OC	289.32640	C16H19NO4	InChI=1S/C16H19NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h4-5,8-11H,6-7H2,1-3H3				pmid	21158422;	;formula	C16H19NO4
chebi:122253				2-[(2S,3S,6R)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide		C1=CC=C(C=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	FRHMAPNXHVZDAK-VDZJLULYSA-N	417.407	C21H21F2N3O4	InChI=1S/C21H21F2N3O4/c22-13-6-8-16(23)18(10-13)26-21(29)25-17-9-7-15(30-19(17)12-27)11-20(28)24-14-4-2-1-3-5-14/h1-10,15,17,19,27H,11-12H2,(H,24,28)(H2,25,26,29)/t15-,17-,19+/m0/s1				lincs	LSM-33696;	;formula	C21H21F2N3O4
chebi:110011				N-[[(2S,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-thiophenesulfonamide		VAEQCBKICRQYMW-MZLICYQSSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CS4)[C@@H](C)CO	InChI=1S/C27H35N3O5S2/c1-19-16-30(20(2)18-31)27(32)23-14-22(11-6-10-21-8-4-5-9-21)15-28-26(23)35-24(19)17-29(3)37(33,34)25-12-7-13-36-25/h7,12-15,19-21,24,31H,4-5,8-10,16-18H2,1-3H3/t19-,20-,24+/m0/s1	545.717	C27H35N3O5S2		chebi:35618		lincs	LSM-21438;	;formula	C27H35N3O5S2
chebi:261649		chebi:3126		bismuth subsalicylate		bismuth oxide salicylate	basic bismuth salicylate	bismuth oxysalicylate	ZREIPSZUJIFJNP-UHFFFAOYSA-K	2-hydroxy-4H-1,3,2-benzodioxabismin-4-one	Wismutsubsalicylat	pink bismuth	362.09258	C7H5BiO4	2-Hydroxy-benzo[1,3,2]dioxabismin-4-one	InChI=1S/C7H6O3.Bi.H2O/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4,8H,(H,9,10);;1H2/q;+3;/p-3	Bismuth subsalicylate	O[Bi]1OC(=O)c2ccccc2O1				kegg	D00728	C07870;	;gmelin	314795;	;formula	362.09258	C7H5BiO4;	;cas	14882-18-9;	;drugbank	DB01294;	;pmid	10425101
chebi:128718				1-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-cyclohexylurea		C29H39ClN4O6S	InChI=1S/C29H39ClN4O6S/c1-19-16-34(20(2)18-35)28(36)24-10-7-11-25(32-29(37)31-22-8-5-4-6-9-22)27(24)40-26(19)17-33(3)41(38,39)23-14-12-21(30)13-15-23/h7,10-15,19-20,22,26,35H,4-6,8-9,16-18H2,1-3H3,(H2,31,32,37)/t19-,20-,26-/m0/s1	RZUBMKQOOJPJTH-DYLHXGEVSA-N	607.163	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO		chebi:35358		lincs	LSM-40272;	;formula	C29H39ClN4O6S
chebi:110383				1-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-fluorophenyl)urea		InChI=1S/C26H31FN4O5/c1-30-8-10-31(11-9-30)24(33)14-19-13-21-20-12-18(6-7-22(20)36-25(21)23(15-32)35-19)29-26(34)28-17-4-2-16(27)3-5-17/h2-7,12,19,21,23,25,32H,8-11,13-15H2,1H3,(H2,28,29,34)/t19-,21-,23+,25+/m0/s1	498.548	PSOSBQVEQWFUAG-FEGXGRLVSA-N	CN1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)F	C26H31FN4O5				lincs	LSM-21832;	;formula	C26H31FN4O5
chebi:36148				4-hydroxy-2-oxoglutarate(1-)		161.08960	C5H5O6	WXSKVKPSMAHCSG-UHFFFAOYSA-M	[H+].OC(CC(=O)C([O-])=O)C([O-])=O	4-hydroxy-2-ketoglutarate(1-)	2-keto-4-hydroxyglutarate(1-)	hydrogen 2-hydroxy-4-oxopentanedioate	2-oxo-4-hydroxyglutarate(1-)	InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-1		chebi:35695		formula	C5H5O6
chebi:43439				(5S)-5,6-dihydro-5-iodopyrimidine-2,4(1H,3H)-dione		[H]N1C(=O)N([H])C([H])([H])[C@]([H])(I)C1=O	239.99925	InChI=1S/C4H5IN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)/t2-/m0/s1	(5S)-5-iododihydropyrimidine-2,4(1H,3H)-dione	YGKCTZPSAOUUMT-REOHCLBHSA-N	(5S)-5-IODODIHYDRO-2,4(1H,3H)-PYRIMIDINEDIONE	C4H5IN2O2				pdbechem	IDH;	;formula	C4H5IN2O2
chebi:46953				alpha-D-galactoside		C6H11O6R	alpha-D-galactopyranoside	179.14790	alpha-D-galactosides	OC[C@H]1O[C@H](O[*])[C@H](O)[C@@H](O)[C@H]1O	alpha-D-galactopyranosides				formula	C6H11O6R
chebi:133028				gamma-Glu-Trp		333.340	L-gamma-glutamyl-L-tryptophan	CATMPQFFVNKDEY-AAEUAGOBSA-N	InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13-/m0/s1	L-gamma-Glu-L-Trp	N[C@H](C(O)=O)CCC(=O)N[C@H](C(=O)O)CC1=CNC2=C1C=CC=C2	gamma-glutamyltryptophan	C16H19N3O5		chebi:24323		cas	66471-20-3;	;reaxys	12485612;	;formula	C16H19N3O5
chebi:89763				TG(16:0/16:1(9Z)/18:0)[iso6]		(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl octadecanoate	InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h21,24,50H,4-20,22-23,25-49H2,1-3H3/b24-21-/t50-/m1/s1	Tracylglycerol(16:0/16:1/18:0)	TG(50:1)	Triacylglycerol	C53H100O6	1-Palmitoyl-2-palmitoleoyl-3-stearoyl-glycerol	TG(16:0/16:1/18:0)	TAG(16:0/16:1n7/18:0)	TG(16:0/16:1n7/18:0)	Tracylglycerol(16:0/16:1n7/18:0)	Tracylglycerol(50:1)	833.360	O(C(=O)CCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\\CCCCCC)COC(=O)CCCCCCCCCCCCCCC	YSNGWXHIKNKBNE-NURROHNTSA-N	TAG(50:1)	TAG(16:0/16:1w7/18:0)	Tracylglycerol(16:0/16:1w7/18:0)	TG(16:0/16:1w7/18:0)	TAG(16:0/16:1/18:0)	Triglyceride		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05374;	;metacyc	Triacylglycerols;	;formula	C53H100O6;	;pmid	20671299
chebi:41225				\{(2Z)-4-amino-2-[(4-methoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-5-yl\}(4-methoxyphenyl)methanone		{(2Z)-4-AMINO-2-[(4-METHOXYPHENYL)IMINO]-2,3-DIHYDRO-1,3-THIAZOL-5-YL}(4-METHOXYPHENYL)METHANONE	355.41200	C18H17N3O3S	[H]N([H])c1n([H])c(=Nc2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])sc1C(=O)c1c([H])c([H])c(OC([H])([H])[H])c([H])c1[H]	InChI=1S/C18H17N3O3S/c1-23-13-7-3-11(4-8-13)15(22)16-17(19)21-18(25-16)20-12-5-9-14(24-2)10-6-12/h3-10H,19H2,1-2H3,(H,20,21)	{(2Z)-4-amino-2-[(4-methoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-5-yl}(4-methoxyphenyl)methanone	XQKUGFIWKSKCDL-UHFFFAOYSA-N				pdbechem	BRK;	;formula	C18H17N3O3S
chebi:29821				dioxidosulfate(2-)		HRKQOINLCJTGBK-UHFFFAOYSA-L	sulfanediolate	InChI=1S/H2O2S/c1-3-2/h1-2H/p-2	[O-]S[O-]	SO2(2-)	[SO2](2-)	O2S	64.06480	dioxidosulfate(2-)				gmelin	164037;	;formula	O2S
chebi:78727				S. flexneri serotype 5a O-polysaccharide (O factor 9-negative)		[2)-alpha-L-Rhap(III)-(1->2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->]n	(C34H55NO23)nH2O	[2)-alpha-L-Rha(III)-(1->2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha(II)-(1->3)-alpha-L-Rha(I)-(1->3)-beta-D-GlcNAc-(1->]n				pmid	24671799;	;formula	(C34H55NO23)nH2O
chebi:129640				(6S,7S,8S)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		ZZVYHDNDRLPCJL-KNKQGSTJSA-N	COCC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=CC=C4F	398.428	C22H23FN2O4	InChI=1S/C22H23FN2O4/c1-29-13-21(28)24-10-18-22(19(12-26)25(18)20(27)11-24)15-8-6-14(7-9-15)16-4-2-3-5-17(16)23/h2-9,18-19,22,26H,10-13H2,1H3/t18-,19-,22+/m1/s1				lincs	LSM-41191;	;formula	C22H23FN2O4
chebi:58271				UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine(2-)		uridine 5'-{3-[2-deoxy-2-(3-hydroxytetradecanamido)-3-O-(3-hydroxytetradecanoyl)-D-glucopyranosyl] diphosphate}	CCCCCCCCCCCC(O)CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/p-2/t29?,30?,31-,32-,36-,37-,38-,39-,40-,41-,42?/m1/s1	C43H75N3O20P2	KOJCFMYSTWNMQW-LNGUGUEYSA-L	1016.01120	UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine dianion				formula	C43H75N3O20P2
chebi:111702				(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		C26H35N3O5	MTQIGCHWPBYMPN-YTZAWJCFSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	InChI=1S/C26H35N3O5/c1-17-12-29(18(2)15-30)26(31)20-7-6-8-21(27(3)4)25(20)34-24(17)14-28(5)13-19-9-10-22-23(11-19)33-16-32-22/h6-11,17-18,24,30H,12-16H2,1-5H3/t17-,18+,24+/m1/s1	469.574				lincs	LSM-23116;	;formula	C26H35N3O5
chebi:52658				6-carboxy-2',4,7,7'-tetrachlorofluorescein succinimiyl ester		611.16800	InChI=1S/C25H11Cl4NO9/c26-11-4-9-16(6-14(11)31)37-17-7-15(32)12(27)5-10(17)25(9)21-20(24(36)38-25)13(28)3-8(22(21)29)23(35)39-30-18(33)1-2-19(30)34/h3-7,31-32H,1-2H2	Oc1cc2Oc3cc(O)c(Cl)cc3C3(OC(=O)c4c(Cl)cc(C(=O)ON5C(=O)CCC5=O)c(Cl)c34)c2cc1Cl	C25H11Cl4NO9	1-{[(2',4,7,7'-tetrachloro-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-6-yl)carbonyl]oxy}pyrrolidine-2,5-dione	6-TET	WVLHHJGFWORTSI-UHFFFAOYSA-N	5(6)-carboxy-2',4,7,7'-tetrachlorofluorescein succinimiyl ester				formula	C25H11Cl4NO9
chebi:99670				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3-oxanyl]-4-methoxybenzenesulfonamide		InChI=1S/C27H36N2O6S/c1-34-22-7-10-24(11-8-22)36(32,33)28-25-12-9-23(35-26(25)19-30)18-27(31)29-15-13-21(14-16-29)17-20-5-3-2-4-6-20/h2-8,10-11,21,23,25-26,28,30H,9,12-19H2,1H3/t23-,25-,26+/m1/s1	JXWMWOXWMMUZLT-ARMFNRFLSA-N	COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	C27H36N2O6S	516.652				lincs	LSM-11049;	;formula	C27H36N2O6S
chebi:73708				(9S)-erythromycyclamine		C37H70N2O12	734.95790	9-epierythromycylamine	(9S)-9-amino-9-deoxoerythromycin	XCLJRCAJSCMIND-JCTYMORFSA-N	BRN 4241492	9-amino-9-deoxoerythromycin	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O	InChI=1S/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1		chebi:25105		cas	26116-56-3;	;reaxys	4241492;	;formula	C37H70N2O12
chebi:30073				tetraoxidochromate(4-)		NYVFBYBBZYEYBE-UHFFFAOYSA-N	115.99370	InChI=1S/Cr.4O/q;4*-1	[O-][Cr]([O-])([O-])[O-]	tetraoxidochromate(4-)	CrO4(4-)	[CrO4](4-)	tetraoxidochromate(IV)	CrO4				gmelin	532728;	;molbase	1207;	;formula	CrO4
chebi:89815				1-Tridecene		1-Tridecylene	N-Tridec-1-ene	Tridecene-1	Tridec-1-ene	C=CCCCCCCCCCCC	Tridecylene	Tridecene	182.346	alpha-Tridecene	VQOXUMQBYILCKR-UHFFFAOYSA-N	C13H26	InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1,4-13H2,2H3	tridec-1-ene				cas	2437-56-1;	;hmdb	HMDB30930;	;pmid	21970810;	;formula	C13H26
chebi:108167				6-amino-2-[[2-(3,4-dimethylphenyl)-2-oxoethyl]thio]-1H-pyrimidin-4-one		C14H15N3O2S	InChI=1S/C14H15N3O2S/c1-8-3-4-10(5-9(8)2)11(18)7-20-14-16-12(15)6-13(19)17-14/h3-6H,7H2,1-2H3,(H3,15,16,17,19)	289.354	CC1=C(C=C(C=C1)C(=O)CSC2=NC(=O)C=C(N2)N)C	YJXSXTRKKLGQOJ-UHFFFAOYSA-N		chebi:76224		lincs	LSM-19544;	;formula	C14H15N3O2S
chebi:92558				2-[3-phenyl-7-(trifluoromethyl)-1-indazolyl]acetic acid methyl ester		ITWSUCNDUBCJHY-UHFFFAOYSA-N	COC(=O)CN1C2=C(C=CC=C2C(F)(F)F)C(=N1)C3=CC=CC=C3	InChI=1S/C17H13F3N2O2/c1-24-14(23)10-22-16-12(8-5-9-13(16)17(18,19)20)15(21-22)11-6-3-2-4-7-11/h2-9H,10H2,1H3	334.293	C17H13F3N2O2		chebi:46874		lincs	LSM-2697;	;formula	C17H13F3N2O2
chebi:76621				(3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoyl-CoA		(R)-3-hydroxy-(23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA	JVYBMQPWZSJJSQ-FNQBGYQWSA-N	1322.46400	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(R)-3-hydroxy-(23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-coenzyme A	InChI=1S/C59H102N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h8-9,11-12,14-15,17-18,45-48,52-54,58,67,70-71H,4-7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/b9-8-,12-11-,15-14-,18-17-/t47-,48-,52-,53-,54+,58-/m1/s1	(3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriaconta-23,26,29,32-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C59H102N7O18P3S		chebi:15456	chebi:51006	chebi:20060	chebi:61910		formula	C59H102N7O18P3S
chebi:110428				2-[(1R,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		562.560	C27H25F3N2O6S	FUBUSFISZJCQOM-ZKOLXVITSA-N	InChI=1S/C27H25F3N2O6S/c28-16-1-5-20(6-2-16)39(35,36)32-18-4-8-24-21(10-18)22-11-19(37-25(14-33)27(22)38-24)12-26(34)31-13-15-9-17(29)3-7-23(15)30/h1-10,19,22,25,27,32-33H,11-14H2,(H,31,34)/t19-,22-,25+,27+/m0/s1	C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=C(C=CC(=C5)F)F		chebi:35358		lincs	LSM-21875;	;formula	C27H25F3N2O6S
chebi:7581				nitrazepam		7-nitro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one	InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)	Neuchlonic	Nitrados	7-nitro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one	Radedorm	Apodorm	Benzalin	Somitran	Nelbon	Hipsal	Hipnax	Gerson	Unisomnia	Mogadon	Ibrovek	Persopit	Calsmin	Dormicum	Sonebon	Imeson	1,3-dihydro-7-nitro-5-phenyl-2H-1,4-benzodiazepin-2-one	Neozepam	Imesont	Atempol	2,3-dihydro-7-nitro-5-phenyl-1H-1,4-benzodiazepin-2-one	7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one	N-desmethylnimetazepam	281.26610	Ro 4-5360	Nelmat	KJONHKAYOJNZEC-UHFFFAOYSA-N	Remnos	Surem	[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3)c2c1	Paxisyn	Relact	Pelson	Eatan	Sonnolin	nitrazepamum	Trazenin	C15H11N3O3	Ro 5-3059	Eunoctin	nitrazepam				wikipedia	Nitrazepam;	;lincs	LSM-5681;	;kegg	C07487	D00531;	;hmdb	HMDB15534;	;formula	C15H11N3O3;	;patent	US3121076;	;cas	146-22-5;	;drugbank	DB01595;	;reaxys	757185;	;pmid	7037262	331868	23085494	6143468	15637997	6988458	19557123	10030438	6926838	578380	23245766	18603831
chebi:24744				2-hydroxypropyl-CoM		2-[(2-hydroxypropyl)sulfanyl]ethanesulfonic acid	C5H12O4S2	InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)	QWNJCCLFGYAGRK-UHFFFAOYSA-N	200.27838	CC(O)CSCCS(O)(=O)=O		chebi:23356		formula	C5H12O4S2
chebi:3195				Brunfelsamidine		C5H7N3	InChI=1S/C5H7N3/c6-5(7)4-1-2-8-3-4/h1-3,8H,(H3,6,7)	XVEVWOAHSYZRQE-UHFFFAOYSA-N	NC(=N)c1cc[nH]c1	109.129	Brunfelsamidine				cas	97744-98-4;	;kegg	C10133;	;knapsack	C00002024;	;formula	C5H7N3
chebi:67399				6'-O-desmethylterphenyllin		C19H16O5	324.32730	ZMEOGHAIJYBVMI-UHFFFAOYSA-N	COc1c(O)c(c(O)cc1-c1ccc(O)cc1)-c1ccc(O)cc1	3'-methoxy-1,1':4',1''-terphenyl-2',4,4'',6'-tetrol	InChI=1S/C19H16O5/c1-24-19-15(11-2-6-13(20)7-3-11)10-16(22)17(18(19)23)12-4-8-14(21)9-5-12/h2-10,20-23H,1H3		chebi:25235		reaxys	21548620;	;formula	C19H16O5;	;pmid	21510637
chebi:33900				tagaturonate		tagaturonates		chebi:24591		formula	
chebi:60488				cob(I)alamin(1-)		InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1	[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O	cob(I)alamin	OMAOKVYASDIYQG-DSRCUDDDSA-L	C62H88CoN13O14P	1329.34780				formula	C62H88CoN13O14P
chebi:130738				(4S,7R)-4-[(4-methoxyphenyl)methyl]-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		CC(C)[C@@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2	InChI=1S/C20H28N4O3/c1-14(2)19-13-27-12-17-11-24(23-22-17)9-8-16(20(25)21-19)10-15-4-6-18(26-3)7-5-15/h4-7,11,14,16,19H,8-10,12-13H2,1-3H3,(H,21,25)/t16-,19+/m1/s1	BUJNRAADAGIHRJ-APWZRJJASA-N	C20H28N4O3	372.462		chebi:24995		lincs	LSM-42287;	;formula	C20H28N4O3
chebi:32197				tetracenomycin A2		C23H18O8	Tcm A2	methyl 10,12-dihydroxy-3,8-dimethoxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylate	InChI=1S/C23H18O8/c1-9-16-10(6-15(30-3)17(9)23(28)31-4)5-12-19(21(16)26)22(27)18-13(20(12)25)7-11(29-2)8-14(18)24/h5-8,24,26H,1-4H3	COC(=O)c1c(OC)cc2cc3C(=O)c4cc(OC)cc(O)c4C(=O)c3c(O)c2c1C	BXLGPMDGOMEFBX-UHFFFAOYSA-N	tetracenomycin A2	Tetracenomycin A2	422.38422		chebi:51286	chebi:25248		cas	82277-62-1;	;beilstein	5460638;	;kegg	C12371;	;formula	C23H18O8
chebi:117018				3-(benzenesulfonyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide		C12H10F3N3O3S2	C1=CC=C(C=C1)S(=O)(=O)CCC(=O)NC2=NN=C(S2)C(F)(F)F	CCCATGIKOOKEOK-UHFFFAOYSA-N	InChI=1S/C12H10F3N3O3S2/c13-12(14,15)10-17-18-11(22-10)16-9(19)6-7-23(20,21)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,18,19)	365.354		chebi:35358		lincs	LSM-28466;	;formula	C12H10F3N3O3S2
chebi:80754				guvacoline		guvacine methyl ester	C7H11NO2	methyl 1,2,5,6-tetrahydropyridine-3-carboxylate	141.16770	methyl 1,2,5,6-tetrahydronicotinate	norarecoline	guvacoline	InChI=1S/C7H11NO2/c1-10-7(9)6-3-2-4-8-5-6/h3,8H,2,4-5H2,1H3	COC(=O)C1=CCCNC1	DYPLDWLIOGXSSE-UHFFFAOYSA-N		chebi:51702	chebi:25248	chebi:85139	chebi:51737		cas	495-19-2;	;kegg	C16821;	;knapsack	C00044191;	;pmid	7783150	24800422;	;formula	C7H11NO2
chebi:87823				1-[(1Z)-octadec-1-enyl]-sn-glycero-3-phosphoethanolamine		2-aminoethyl (2R)-2-hydroxy-3-{[(1Z)-octadec-1-en-1-yl]oxy}propyl hydrogen phosphate	465.605	PE(18:1p/0:0)	KACDZDULGKPXHT-HIVNOOBXSA-N	C18(Plasm) LPE	1-[(1Z)-octadecenyl]-sn-glycero-3-phosphoethanolamine	PE(P-18:1/0:0)	C23H48NO6P	O[C@@H](COP(=O)(OCCN)O)CO/C=C\\CCCCCCCCCCCCCCCC	1-[(Z)-octadec-1-enyl]-sn-glycero-3-phosphoethanolamine	InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-21-23(25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/b19-17-/t23-/m1/s1		chebi:72824		pmid	25502724;	;formula	C23H48NO6P
chebi:66431				schisanlactone A		InChI=1S/C30H40O4/c1-18-7-11-25(33-27(18)32)19(2)22-14-16-30(6)24-10-9-23-20(8-12-26(31)34-28(23,3)4)17-21(24)13-15-29(22,30)5/h7-8,12,17,19,22-23,25H,9-11,13-16H2,1-6H3/t19-,22+,23+,25+,29+,30-/m0/s1	VJNOAOVMGNCSPJ-ZCTPSQTASA-N	[H][C@@]1(CC=C(C)C(=O)O1)[C@@H](C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)C=C1C=CC(=O)OC(C)(C)[C@]1([H])CC3	C30H40O4	(3R,3aR,11aR,13bR)-3a,11,11,13b-tetramethyl-3-{(1S)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-2,3,3a,4,5,11,11a,12,13,13b-decahydroindeno[5',4':4,5]cyclohepta[1,2-c]oxepin-9(1H)-one	464.63620		chebi:18946		reaxys	10310316;	;formula	C30H40O4;	;pmid	16394567	19813754	18547117
chebi:117403				N-[(1R,3S,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C26H28F2N2O5	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=C(C=CC(=C5)F)F	UWAUWNPQHFTMFN-YESOXSADSA-N	486.509	InChI=1S/C26H28F2N2O5/c27-16-3-5-21(28)15(8-16)12-29-24(32)11-18-10-20-19-9-17(30-25(33)7-14-1-2-14)4-6-22(19)35-26(20)23(13-31)34-18/h3-6,8-9,14,18,20,23,26,31H,1-2,7,10-13H2,(H,29,32)(H,30,33)/t18-,20+,23+,26-/m0/s1				lincs	LSM-28852;	;formula	C26H28F2N2O5
chebi:111562				N-[(2S,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO	620.083	BTSOZOCIIHDJJX-LLJLJFOGSA-N	C27H33ClF3N3O6S	InChI=1S/C27H33ClF3N3O6S/c1-17-14-34(18(2)16-35)26(37)13-19-12-21(32-25(36)10-11-27(29,30)31)6-9-23(19)40-24(17)15-33(3)41(38,39)22-7-4-20(28)5-8-22/h4-9,12,17-18,24,35H,10-11,13-16H2,1-3H3,(H,32,36)/t17-,18-,24+/m0/s1		chebi:35358		lincs	LSM-22976;	;formula	C27H33ClF3N3O6S
chebi:131278				N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C22H35N3O4/c1-7-8-21(26)23-17-9-10-19-18(11-17)22(27)25(5)13-20(28-6)15(2)12-24(4)16(3)14-29-19/h9-11,15-16,20H,7-8,12-14H2,1-6H3,(H,23,26)/t15-,16-,20+/m1/s1	C22H35N3O4	405.532	IKJJLFFXKGXEKB-QINHECLXSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C)C		chebi:24995		lincs	LSM-26676;	;formula	C22H35N3O4
chebi:83855				(1S,2S)-bitertanol		CC(C)(C)[C@H](O)[C@H](Oc1ccc(cc1)-c1ccccc1)n1cncn1	C20H23N3O2	VGPIBGGRCVEHQZ-MOPGFXCFSA-N	InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3/t18-,19+/m1/s1	337.41550	(1S,2S)-1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol		chebi:83851		formula	C20H23N3O2
chebi:83216				desferrialbomycin epsilon(3-)		N(5)-acetyl-N(5)-oxido-L-ornithyl-N(5)-acetyl-N(5)-oxido-L-ornithyl-N(5)-acetyl-N(5)-oxido-L-ornithyl-L-seryl-(3S)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(4-imino-3-methyl-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrothiophen-2-yl]-D-serine	InChI=1S/C36H56N11O17S/c1-17(49)45(62)12-5-8-20(37)30(55)39-21(9-6-13-46(63)18(2)50)31(56)40-22(10-7-14-47(64)19(3)51)32(57)41-23(16-48)33(58)42-25(35(59)60)26(52)29-27(53)28(54)34(65-29)44-15-11-24(38)43(4)36(44)61/h11,15,20-23,25-29,34,38,48,52-54H,5-10,12-14,16,37H2,1-4H3,(H,39,55)(H,40,56)(H,41,57)(H,42,58)(H,59,60)/q-3/t20-,21-,22-,23-,25+,26-,27+,28+,29+,34+/m0/s1	CC(=O)N([O-])CCC[C@H](N)C(=O)N[C@@H](CCCN([O-])C(C)=O)C(=O)N[C@@H](CCCN([O-])C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)[C@H]1S[C@H]([C@H](O)[C@H]1O)n1ccc(=N)n(C)c1=O)C(O)=O	946.96000	VWLKERYKDXEGCX-RREKCFDTSA-N	C36H56N11O17S		chebi:24648		formula	C36H56N11O17S
chebi:79372				ibho#18		3R-hydroxy-11-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-undecanoic acid	C[C@@H]1O[C@@H](OCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12	InChI=1S/C26H37NO8/c1-17-23(35-25(32)20-16-27-21-12-8-7-11-19(20)21)15-22(29)26(34-17)33-13-9-5-3-2-4-6-10-18(28)14-24(30)31/h7-8,11-12,16-18,22-23,26-29H,2-6,9-10,13-15H2,1H3,(H,30,31)/t17-,18+,22+,23+,26+/m0/s1	491.57390	C26H37NO8	(3R)-11-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxyundecanoic acid	KNUQGRSJUADXIR-SIHSWOPCSA-N		chebi:79024	chebi:61355	chebi:25384		cas	1355683-41-8;	;smid	ibho%2318;	;pmid	22239548;	;formula	C26H37NO8;	;reaxys	22233513
chebi:85804				UDP-4-dehydro-6-deoxy-alpha-D-glucose		UDP-4-keto-6-deoxy-D-glucose	UDP-4-dehydro-6-deoxy-D-glucose	C15H22N2O16P2	uridine 5'-[3-(6-deoxy-alpha-D-xylo-hexopyranosyl-4-ulose ) dihydrogen diphosphate]	DDWGQQADOIMFOI-JPHISPRKSA-N	UDP-4-oxo-6-deoxy-D-glucose	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O	InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1	548.28650		chebi:16553		kegg	C04089;	;metacyc	CPD-663;	;formula	C15H22N2O16P2
chebi:67064				phosphatidylcholine O-36:4		GPCho(O-36:4)	PC O-36:4	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	C44H82NO7P	PC(O-36:4)	767.58285	phosphatidylcholine(O-36:4)		chebi:68489		formula	C44H82NO7P
chebi:3902				Cotylenin F		InChI=1S/C33H54O11/c1-17(2)19-8-10-31(4)12-21-20(9-11-33(21,38)16-40-7)18(3)25(35)29(24(19)31)43-30-27(37)26(36)28(22(42-30)13-39-6)44-32(5,15-34)23-14-41-23/h12,17-18,20,22-23,25-30,34-38H,8-11,13-16H2,1-7H3/b21-12+/t18-,20+,22-,23+,25-,26-,27-,28-,29-,30-,31-,32-,33+/m1/s1	COC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](C)[C@@H]3CC[C@](O)(COC)\\C3=C\\[C@@]3(C)CCC(C(C)C)=C23)[C@H](O)[C@@H](O)[C@@H]1O[C@](C)(CO)[C@@H]1CO1	ZLOOJZZIGCIITD-RTZQVEJRSA-N	Cotylenin F	626.777	C33H54O11				cas	58045-03-7;	;kegg	C09078;	;knapsack	C00003418;	;formula	C33H54O11
chebi:30327				hexafluoroaurate(1-)		AuF6	hexafluoridoaurate(1-)	hexafluoridoaurate(V)	[AuF6](-)	F[Au-](F)(F)(F)(F)F	310.95697	CJEWOKODOIPBAL-UHFFFAOYSA-H	InChI=1S/Au.6FH/h;6*1H/q+5;;;;;;/p-6				gmelin	26780;	;formula	AuF6;	;molbase	347
chebi:96150				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,1-dimethyl-6-indolecarboxamide		InChI=1S/C26H36N6O4/c1-18-13-32(19(2)16-33)25(34)6-5-10-31-14-22(27-28-31)17-36-24(18)15-30(4)26(35)21-8-7-20-9-11-29(3)23(20)12-21/h7-9,11-12,14,18-19,24,33H,5-6,10,13,15-17H2,1-4H3/t18-,19-,24-/m0/s1	BWTMYHAPSQQINJ-JXQFQVJHSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)N=N2)[C@@H](C)CO	C26H36N6O4	496.603		chebi:24995		lincs	LSM-7529;	;formula	C26H36N6O4
chebi:84645				(R)-icosanoylcarnitine		O-arachidoyl-L-carnitine	(3R)-3-(icosanoyloxy)-4-(trimethylazaniumyl)butanoate	CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	(R)-arachidoylcarnitine	O-eicosanoyl-L-carnitine	InChI=1S/C27H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h25H,5-24H2,1-4H3/t25-/m1/s1	O-eicosanoyl-(R)-carnitine	(R)-eicosanoylcarnitine	O-icosanoyl-L-carnitine	C27H53NO4	455.71400	SVJLJQBGUITFLI-RUZDIDTESA-N		chebi:75659	chebi:133445		hmdb	HMDB06460;	;pmid	20538056;	;formula	C27H53NO4
chebi:109275				2-(2,4-dioxo-1H-pyrimidin-6-yl)-N-[2-(4-morpholinyl)ethyl]acetamide		GICVUYWOEGQCFG-UHFFFAOYSA-N	C1COCCN1CCNC(=O)CC2=CC(=O)NC(=O)N2	C12H18N4O4	282.296	InChI=1S/C12H18N4O4/c17-10(7-9-8-11(18)15-12(19)14-9)13-1-2-16-3-5-20-6-4-16/h8H,1-7H2,(H,13,17)(H2,14,15,18,19)		chebi:37622		lincs	LSM-20672;	;formula	C12H18N4O4
chebi:37132				strontium(1+)		strontium(I) cation	87.62000	QDEYBKUQZKVQLI-UHFFFAOYSA-N	InChI=1S/Sr/q+1	strontium cation	[Sr+]	Sr(+)	strontium(1+)	Sr	strontium(1+) ion		chebi:39129		cas	14701-18-9;	;gmelin	192773;	;formula	Sr
chebi:33980				quinovose		C6H12O5	6-deoxyglucose	epifucose		chebi:23623		drugbank	DB04319;	;knapsack	C00001128;	;pmid	24689225;	;formula	C6H12O5
chebi:78223				1-caproyl-sn-glycero-3-phosphate(2-)		(2R)-3-(hexanoyloxy)-2-hydroxypropyl phosphate	1-hexanoyl-sn-glycero-3-phosphate	C9H17O7P	268.20190	1-hexanoyl-sn-glycero-3-phosphate(2-)	InChI=1S/C9H19O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h8,10H,2-7H2,1H3,(H2,12,13,14)/p-2/t8-/m1/s1	FIMVTNBZKNVWDN-MRVPVSSYSA-L	LPA 6:0/0:0(2-)	CCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O		chebi:57970		formula	C9H17O7P
chebi:123222				2-[(3-pyridinylamino)methylidene]propanedinitrile		InChI=1S/C9H6N4/c10-4-8(5-11)6-13-9-2-1-3-12-7-9/h1-3,6-7,13H	170.171	C1=CC(=CN=C1)NC=C(C#N)C#N	C9H6N4	BBGXNSAUVNOZEC-UHFFFAOYSA-N				lincs	LSM-34664;	;formula	C9H6N4
chebi:92680				N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide		VPTSFXDCXJGRBR-UHFFFAOYSA-N	InChI=1S/C19H19F2N3OS2/c1-10(2)24-8-7-11-14(9-24)27-19(23-17(25)16(20)21)15(11)18-22-12-5-3-4-6-13(12)26-18/h3-6,10,16H,7-9H2,1-2H3,(H,23,25)	407.503	C19H19F2N3OS2	CC(C)N1CCC2=C(C1)SC(=C2C3=NC4=CC=CC=C4S3)NC(=O)C(F)F				lincs	LSM-2856;	;formula	C19H19F2N3OS2
chebi:64981				gammaGluCys(IAN)Gly(1-)		InChI=1S/C20H23N5O6S/c21-7-16(12-8-23-14-4-2-1-3-11(12)14)32-10-15(19(29)24-9-18(27)28)25-17(26)6-5-13(22)20(30)31/h1-4,8,13,15-16,23H,5-6,9-10,22H2,(H,24,29)(H,25,26)(H,27,28)(H,30,31)/p-1/t13-,15-,16?/m0/s1	gammaGluCys(IAN)Gly anion	[NH3+][C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)NCC([O-])=O)C([O-])=O	(2S)-2-ammonio-5-{[(2R)-1-[(carboxylatomethyl)amino]-3-{[cyano(1H-indol-3-yl)methyl]sulfanyl}-1-oxopropan-2-yl]amino}-5-oxopentanoate	460.48400	IYKWLNJKMRZQJG-JFXOEICMSA-M	C20H22N5O6S				metacyc	CPD-12634;	;formula	C20H22N5O6S
chebi:99059				LSM-10438		535.676	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OCC(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO	C31H41N3O5	QLIZXZIZGKFZES-VHSZZVNMSA-N	InChI=1S/C31H41N3O5/c1-20(2)18-39-31(37)32(5)16-27-21(3)15-34(22(4)17-35)30(36)29-28(24-12-8-7-11-23(24)19-38-27)25-13-9-10-14-26(25)33(29)6/h7-14,20-22,27,35H,15-19H2,1-6H3/t21-,22+,27+/m1/s1		chebi:46867		lincs	LSM-10438;	;formula	C31H41N3O5
chebi:122440				2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[(2-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		WADXMENNSPGANR-BUBGKSFDSA-N	439.505	InChI=1S/C24H29N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-13,16,18,20,22,28H,14-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18+,20-,22+/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3OC	C24H29N3O5				lincs	LSM-33883;	;formula	C24H29N3O5
chebi:62303				methyl N-acetylneuraminate		methyl 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonate	BKZQMWNJESHHSA-PQYSTZNASA-N	323.29640	C12H21NO9	[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(=O)OC)[C@H](O)[C@H](O)CO	InChI=1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(20,11(19)21-2)22-10(8)9(18)7(17)4-14/h6-10,14,16-18,20H,3-4H2,1-2H3,(H,13,15)/t6-,7+,8+,9+,10+,12?/m0/s1		chebi:37696		pmid	18487279;	;formula	C12H21NO9
chebi:28412		chebi:23945	chebi:4832	chebi:49606		eriodictyol		(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one	Eriodictyol	Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1	288.25220	SBHXYTNGIZCORC-ZDUSSCGKSA-N	InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1	Eriodictiol	C15H12O6	(S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4-benzopyrone		chebi:48024	chebi:38742		beilstein	92358;	;kegg	C05631;	;formula	C15H12O6;	;lipid_maps_instance	LMPK12140432	LMPK12140002;	;cas	552-58-9;	;knapsack	C00000960
chebi:77679				1-hexadecyl-2-acetyl-3-decanoyl-sn-glycerol		1-palmityl-2-acetyl-3-capryl-sn-glycerol	C31H60O5	InChI=1S/C31H60O5/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-24-26-34-27-30(36-29(3)32)28-35-31(33)25-23-21-19-11-9-7-5-2/h30H,4-28H2,1-3H3/t30-/m1/s1	(2R)-2-acetoxy-3-(hexadecyloxy)propyl decanoate	1-O-hexadecyl-2-acetyl-3-decanoyl-sn-glycerol	CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCC)OC(C)=O	FMCXDQKXLGNLBF-SSEXGKCCSA-N	512.80510		chebi:17473	chebi:87658		formula	C31H60O5
chebi:31210				ampiroxicam		CP 65703	447.46200	ampiroxicam	InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24)	C20H21N3O7S	carbonic acid ethyl 1-({2-methyl-3-[(2-pyridinylamino)carbonyl]-2H-1,2-benzothiazin-4-yl}oxy)ethyl ester S,S-dioxide	LSNWBKACGXCGAJ-UHFFFAOYSA-N	ampiroxicamum	CCOC(=O)OC(C)OC1=C(N(C)S(=O)(=O)c2ccccc12)C(=O)Nc1ccccn1	ethyl 1-{[2-methyl-1,1-dioxido-3-(pyridin-2-ylcarbamoyl)-2H-1,2-benzothiazin-4-yl]oxy}ethyl carbonate	CP-65703	Flucam		chebi:50850	chebi:29347	chebi:35358		wikipedia	Ampiroxicam;	;lincs	LSM-5043;	;kegg	D01397;	;formula	C20H21N3O7S;	;cas	99464-64-9;	;patent	US4551452	EP147177;	;reaxys	5184713;	;pmid	2219958	11469844	8730175	10527378	8304243	9529571
chebi:36273				sodium glycocholate		glycocholic acid sodium salt	487.60459	glycocholate sodium	glycocholate sodium salt	N-choloylglycine, monosodium salt	[Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O	sodium glycocholate	sodium N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycinate	InChI=1S/C26H43NO6.Na/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);/q;+1/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-;/m1./s1	monosodium glycocholic acid	C26H42NNaO6	OABYVIYXWMZFFJ-ZUHYDKSRSA-M				cas	863-57-0;	;beilstein	3854517;	;formula	C26H42NNaO6
chebi:48361				butene		Buten	Butylen	butene	C4H8		chebi:32878		formula	C4H8
chebi:81989				ethirimol		2-Ethylamino-4-methyl-5-n-butyl-6-hydroxypyrimidine	209.28810	InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)	5-Butyl-2-(ethylamino)-6-methyl-4(1H)-pyrimidinone	5-n-Butyl-2-ethylamino-4-hydroxy-6-methylpyrimidine	BBXXLROWFHWFQY-UHFFFAOYSA-N	5-butyl-2-(ethylamino)-6-methylpyrimidin-4(1H)-one	C11H19N3O	CCCCc1c(C)[nH]c(NCC)nc1=O	5-Butyl-2-(ethylamino)-6-methyl-4-pyrimidinol				cas	23947-60-6;	;kegg	C18828;	;formula	C11H19N3O;	;pesticides	ethirimol;	;agr	IND81011071	IND43747567;	;patent	CN101548677	DE3715705	CN101664033	CN101669475;	;pmid	18944340	4927739	11407590	4833650;	;reaxys	1572438
chebi:81338				6-Demethoxycapillarisin		Oc1ccc(Oc2cc(=O)c3c(O)cc(O)cc3o2)cc1	286.23630	UBSCDKPKWHYZNX-UHFFFAOYSA-N	C15H10O6	InChI=1S/C15H10O6/c16-8-1-3-10(4-2-8)20-14-7-12(19)15-11(18)5-9(17)6-13(15)21-14/h1-7,16-18H				cas	61854-36-2;	;kegg	C17786;	;formula	C15H10O6
chebi:127925				[(1R,2aR,8bR)-2-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		IJAJYIACEINGRL-KMDXXIMOSA-N	C1[C@H]2[C@H]([C@@H](N2CC3=CC=CC=C3Cl)CO)C4=CC=CC=C4N1S(=O)(=O)C5=CC=C(C=C5)F	472.961	InChI=1S/C24H22ClFN2O3S/c25-20-7-3-1-5-16(20)13-27-22-14-28(32(30,31)18-11-9-17(26)10-12-18)21-8-4-2-6-19(21)24(22)23(27)15-29/h1-12,22-24,29H,13-15H2/t22-,23-,24+/m0/s1	C24H22ClFN2O3S				lincs	LSM-39481;	;formula	C24H22ClFN2O3S
chebi:95926				(2R,3R)-8-(1-cyclopentenyl)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		467.577	InChI=1S/C27H34FN3O3/c1-18-14-31(19(2)17-32)27(33)23-12-22(20-8-4-5-9-20)13-29-26(23)34-25(18)16-30(3)15-21-10-6-7-11-24(21)28/h6-8,10-13,18-19,25,32H,4-5,9,14-17H2,1-3H3/t18-,19-,25+/m1/s1	UPQGSBDKNNCSHF-RRQZXNHTSA-N	C27H34FN3O3	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)CC4=CC=CC=C4F)[C@H](C)CO				lincs	LSM-7305;	;formula	C27H34FN3O3
chebi:76415				(3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA(4-)		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(R)-3-OH-C22:4(omega-6)-CoA(4-)	InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b9-8-,12-11-,15-14-,18-17-/t31-,32-,36-,37-,38+,42-/m1/s1	JHXLRLHTJYMVBK-DHDHVEHBSA-J	C43H66N7O18P3S	(3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,7Z,10Z,13Z,16Z)-3-hydroxydocosa-7,10,13,16-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(R)-3-hydroxy-(7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA(4-)	1094.00700	(3R)-hydroxy-(7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA	(R)-3-hydroxy-(7Z,10Z,13Z,16Z)-docosatetraenoyl-coenzyme A(4-)		chebi:57319	chebi:65102		formula	C43H66N7O18P3S
chebi:58309				UDP-N-acetylmuramate(3-)		InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19?/m1/s1	C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O	UDP-N-acetylmuramate trianion	NQBRVZNDBBMBLJ-VZUUOWJQSA-K	UDP-N-acetylmuramate	uridine 5'-(3-{2-acetylamino-3-O-[(R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranosyl} diphosphate)	676.39250	C20H28N3O19P2				formula	C20H28N3O19P2
chebi:28591		chebi:5549	chebi:24434		guaiacol		o-Methoxyphenol	2-methoxyphenol	LHGVFZTZFXWLCP-UHFFFAOYSA-N	C7H8O2	2-Hydroxyanisole	COc1ccccc1O	Guaiacol	1-Hydroxy-2-methoxybenzene	Catechol monomethyl ether	124.13722	InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3		chebi:25235		wikipedia	Guaiacol;	;pdbechem	JZ3;	;kegg	C01502	D00117	C15572;	;formula	C7H8O2;	;cas	90-05-1;	;patent	RU94026717;	;reaxys	508112;	;lincs	LSM-6001;	;knapsack	C00029459	C00002654;	;metacyc	CPD-400;	;hmdb	HMDB01398;	;pmid	23587706	22103597	24295708
chebi:47889				prednisolone-16alpha-carboxylic acid		C22H28O7	KDXQRWCHLWOYTA-YENSXTRCSA-N	11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16alpha-carboxylic acid	[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@@H](C(O)=O)[C@]1(O)C(=O)CO	404.45352	InChI=1S/C22H28O7/c1-20-6-5-12(24)7-11(20)3-4-13-14-8-15(19(27)28)22(29,17(26)10-23)21(14,2)9-16(25)18(13)20/h5-7,13-16,18,23,25,29H,3-4,8-10H2,1-2H3,(H,27,28)/t13-,14-,15-,16-,18+,20-,21-,22-/m0/s1	(11beta,16alpha)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylic acid		chebi:47888		beilstein	6750179;	;formula	C22H28O7
chebi:37005				(3S,5R)-1-pyrroline-3-hydroxy-5-carboxylic acid		InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/t3-,4+/m0/s1	129.11402	C5H7NO3	[H][C@@]1(C[C@H](O)C=N1)C(O)=O	(2R,4S)-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid	WFOFKRKDDKGRIK-IUYQGCFVSA-N		chebi:27391		formula	C5H7NO3
chebi:90194				laccaic acid D		314.247	InChI=1S/C16H10O7/c1-5-11-8(4-10(19)12(5)16(22)23)14(20)7-2-6(17)3-9(18)13(7)15(11)21/h2-4,17-19H,1H3,(H,22,23)	Flavokermesic acid	9,10-Dihydro-3,6,8-trihydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic acid	Xanthokermesic acid	C=1C(=C2C(C3=C(C=C(O)C(C(O)=O)=C3C)C(C2=CC1O)=O)=O)O	C16H10O7	3,6,8-trihydroxy-1-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid	DDTNCHWMNZLWKO-UHFFFAOYSA-N		chebi:37488	chebi:25384		hmdb	HMDB29508;	;reaxys	3122381;	;formula	C16H10O7;	;pmid	24267092	21271239
chebi:126127				[(8R,9R,10S)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C1CCN2[C@@H](CN(C1)CC3CCOCC3)[C@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F	C29H35FN2O2	InChI=1S/C29H35FN2O2/c30-26-6-2-1-5-24(26)10-7-22-8-11-25(12-9-22)29-27-20-31(19-23-13-17-34-18-14-23)15-3-4-16-32(27)28(29)21-33/h1-2,5-6,8-9,11-12,23,27-29,33H,3-4,13-21H2/t27-,28+,29+/m0/s1	462.600	CUZIWLSYIOFIPC-ZGIBFIJWSA-N				lincs	LSM-37694;	;formula	C29H35FN2O2
chebi:117442				N-[(1S,3R,4aR,9aS)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	LBWAYGFZRYCTOK-GVVXZHHHSA-N	InChI=1S/C27H30N2O7/c30-13-24-27-20(19-9-17(4-6-21(19)36-27)29-26(32)8-15-1-2-15)10-18(35-24)11-25(31)28-12-16-3-5-22-23(7-16)34-14-33-22/h3-7,9,15,18,20,24,27,30H,1-2,8,10-14H2,(H,28,31)(H,29,32)/t18-,20-,24+,27+/m1/s1	494.537	C27H30N2O7				lincs	LSM-28891;	;formula	C27H30N2O7
chebi:118506				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3-oxanyl]cyclopropanecarboxamide		C18H25N3O4	JWFDGUDYVUNEGC-ARFHVFGLSA-N	C1C[C@H]([C@H](O[C@@H]1CC(=O)NCC2=CC=NC=C2)CO)NC(=O)C3CC3	347.409	InChI=1S/C18H25N3O4/c22-11-16-15(21-18(24)13-1-2-13)4-3-14(25-16)9-17(23)20-10-12-5-7-19-8-6-12/h5-8,13-16,22H,1-4,9-11H2,(H,20,23)(H,21,24)/t14-,15+,16+/m0/s1				lincs	LSM-29955;	;formula	C18H25N3O4
chebi:57526				N(6)-(dimethylallyl)adenosine 5'-phosphate(2-)		413.32240	N-(3-methylbut-2-en-1-yl)-5'-O-phosphonatoadenosine	DUISZFLWBAPRBR-SDBHATRESA-L	C15H20N5O7P	InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/p-2/t9-,11-,12-,15-/m1/s1	CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O	N(6)-(dimethylallyl)adenosine 5'-phosphate dianion	N(6)-(dimethylallyl)adenosine 5'-phosphate				formula	C15H20N5O7P
chebi:30255				sulfidocarbonate(.1-)		CS(.-)	sulfidocarbonate(.1-)	FSOZVKCVXLMCHJ-UHFFFAOYSA-N	44.07670	CS	InChI=1S/CS/c1-2/q-1	[C-]=S				formula	CS
chebi:126318				1-[(1R)-1'-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-2-(4-morpholinyl)ethanone		InChI=1S/C29H42N4O4/c1-36-22-6-7-23-24(16-22)30-28-25(19-34)33(26(35)18-32-12-14-37-15-13-32)20-29(27(23)28)8-10-31(11-9-29)17-21-4-2-3-5-21/h6-7,16,21,25,30,34H,2-5,8-15,17-20H2,1H3/t25-/m0/s1	C29H42N4O4	510.669	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)CC5CCCC5)C(=O)CN6CCOCC6)CO	NEXKXEQOOLRNQD-VWLOTQADSA-N				lincs	LSM-37884;	;formula	C29H42N4O4
chebi:95355				2-[3-[(4-ethoxycarbonylphenyl)hydrazinylidene]-6-oxo-1-cyclohexa-1,4-dienyl]acetic acid		CCOC(=O)C1=CC=C(C=C1)NN=C2C=CC(=O)C(=C2)CC(=O)O	InChI=1S/C17H16N2O5/c1-2-24-17(23)11-3-5-13(6-4-11)18-19-14-7-8-15(20)12(9-14)10-16(21)22/h3-9,18H,2,10H2,1H3,(H,21,22)	VOOIQQRVVHIOGR-UHFFFAOYSA-N	C17H16N2O5	328.320		chebi:36054		lincs	LSM-6731;	;formula	C17H16N2O5
chebi:51767				Alexa Fluor 568 para-isomer		791.80234	KBWNZHUGGRDAEA-UHFFFAOYSA-N	InChI=1S/C37H33N3O13S2/c1-36(2)14-19(16-54(46,47)48)22-10-25-29(12-27(22)38-36)52-30-13-28-23(20(17-55(49,50)51)15-37(3,4)39-28)11-26(30)33(25)24-9-18(5-6-21(24)34(43)44)35(45)53-40-31(41)7-8-32(40)42/h5-6,9-15,38H,7-8,16-17H2,1-4H3,(H,43,44)(H,46,47,48)(H,49,50,51)	CC1(C)Nc2cc3Oc4cc5=[NH+]C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=C1)c1cc(ccc1C(O)=O)C(=O)ON1C(=O)CCC1=O	[6-(2-carboxy-5-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-2,2,10,10-tetramethyl-8-(sulfomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-4-yl]methanesulfonate	C37H33N3O13S2		chebi:51766		formula	C37H33N3O13S2
chebi:129308				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C30H40Cl2N4O5	InChI=1S/C30H40Cl2N4O5/c1-20-16-36(21(2)19-37)30(39)24-15-23(33-29(38)8-9-35-10-12-40-13-11-35)5-7-27(24)41-28(20)18-34(3)17-22-4-6-25(31)26(32)14-22/h4-7,14-15,20-21,28,37H,8-13,16-19H2,1-3H3,(H,33,38)/t20-,21+,28-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	MBYSPZBDJUJKKO-PHVLTXCSSA-N	607.569				lincs	LSM-40859;	;formula	C30H40Cl2N4O5
chebi:102475				N-[(2S,3R)-4-[(4-fluorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		C24H31FN2O7S	C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC	InChI=1S/C24H31FN2O7S/c1-16(12-27(17(2)14-28)35(30,31)20-8-6-19(25)7-9-20)23(32-4)13-26(3)24(29)18-5-10-21-22(11-18)34-15-33-21/h5-11,16-17,23,28H,12-15H2,1-4H3/t16-,17-,23-/m1/s1	QPCRGZWITIZHEP-SEPYTNNBSA-N	510.578		chebi:35358		lincs	LSM-13825;	;formula	C24H31FN2O7S
chebi:132981				acridine half-mustard(2+)		ICR 191(2+)	6-chloro-9-[3-(2-chloroethylamino)propylamino]-2-methoxyacridine(2+)	N1=C2C(=C(C3=C1C=CC(=C3)OC)[NH2+]CCC[NH2+]CCCl)C=CC(=C2)Cl	OAPNFEMIOBGOHM-UHFFFAOYSA-P	InChI=1S/C19H21Cl2N3O/c1-25-14-4-6-17-16(12-14)19(23-9-2-8-22-10-7-20)15-5-3-13(21)11-18(15)24-17/h3-6,11-12,22H,2,7-10H2,1H3,(H,23,24)/p+2	N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-bis(aminium)	C19H23Cl2N3O	380.312	ICR-191(2+)				formula	C19H23Cl2N3O
chebi:116314		chebi:42271		oleamide		(9Z)-9-Octadecenamide	9Z-octadecenamide	281.47660	oleamide	Oleic acid amide	(9Z)-octadec-9-enamide	(Z)-9-Octadecenamide	C18H35NO	InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9-	Oleyl amide	FATBGEAMYMYZAF-KTKRTIGZSA-N	Oleylamide	CCCCCCCC\\C=C/CCCCCCCC(N)=O	cis-9,10-Octadecenoamide	(Z)-Octadec-9-enoic acid amide	9-Octadecenamide		chebi:29348		wikipedia	Oleamide;	;cas	301-02-0;	;hmdb	HMDB02117;	;formula	C18H35NO	281.47660;	;lipid_maps_instance	LMFA08010004;	;beilstein	1726539;	;pmid	11681856	17445087	24253045	23078175;	;reaxys	1726539
chebi:31331				Cadralazine		Cadralazine	C12H21N5O3				cas	64241-34-5;	;kegg	D01804;	;formula	C12H21N5O3
chebi:36965				carbonodithioic O,S-acid		[C(OH)S(SH)]	InChI=1S/CH2OS2/c2-1(3)4/h(H2,2,3,4)	CH2OS2	OC(S)=S	hydroxidosulfanidosulfidocarbon	carbonodithioic O,S-acid	SKOLWUPSYHWYAM-UHFFFAOYSA-N	94.15798	HO-CS-SH		chebi:36964		beilstein	1734863;	;formula	CH2OS2
chebi:2424				acetylpyruvic acid		Acetylpyruvic acid	130.09874	2,4-dioxovaleric acid	CC(=O)CC(=O)C(O)=O	UNRQTHVKJQUDDF-UHFFFAOYSA-N	2,4-dioxopentanoic acid	C5H6O4	2,4-Dioxopentanoate	InChI=1S/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)	Acetylpyruvate		chebi:67265	chebi:35951		cas	5699-58-1;	;kegg	C02132;	;formula	C5H6O4;	;beilstein	1759444;	;reaxys	1759444;	;pmid	1254564;	;metacyc	CPD-612
chebi:126845				(6R,7R,8S)-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CN4CCOCC4	InChI=1S/C24H31N3O4/c1-2-3-4-5-18-6-8-19(9-7-18)24-20-14-26(16-23(30)27(20)21(24)17-28)22(29)15-25-10-12-31-13-11-25/h6-9,20-21,24,28H,2-3,10-17H2,1H3/t20-,21+,24+/m0/s1	C24H31N3O4	425.522	MEZRSQVRRGLIAD-YZUZCNPQSA-N				lincs	LSM-38408;	;formula	C24H31N3O4
chebi:118405				N-[(2R,3R,6S)-6-[2-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(3-pyridinyl)acetamide		431.486	InChI=1S/C21H29N5O5/c1-13-20(14(2)31-26-13)25-21(29)23-9-7-16-5-6-17(18(12-27)30-16)24-19(28)10-15-4-3-8-22-11-15/h3-4,8,11,16-18,27H,5-7,9-10,12H2,1-2H3,(H,24,28)(H2,23,25,29)/t16-,17+,18-/m0/s1	CC1=C(C(=NO1)C)NC(=O)NCC[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)CC3=CN=CC=C3	C21H29N5O5	LEDFMEUSPBTDMF-KSZLIROESA-N				lincs	LSM-29854;	;formula	C21H29N5O5
chebi:113944				(2S,3R)-8-(2-fluorophenyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C28H31F2N3O3	495.562	NAZKFJIDOIPBCY-LJKQEARRSA-N	InChI=1S/C28H31F2N3O3/c1-18-14-33(19(2)17-34)28(35)24-12-21(23-9-4-5-10-25(23)30)13-31-27(24)36-26(18)16-32(3)15-20-7-6-8-22(29)11-20/h4-13,18-19,26,34H,14-17H2,1-3H3/t18-,19-,26-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)CC4=CC(=CC=C4)F)[C@H](C)CO				lincs	LSM-25376;	;formula	C28H31F2N3O3
chebi:110599				N-[(4R,7R,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C28H38FN3O4	WIPGFEBUHVDPHK-XMERXJNXSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC(=CC=C3)F)C	499.618	InChI=1S/C28H38FN3O4/c1-6-8-27(33)30-23-11-12-25-24(14-23)28(34)31(4)17-26(35-5)19(2)15-32(20(3)18-36-25)16-21-9-7-10-22(29)13-21/h7,9-14,19-20,26H,6,8,15-18H2,1-5H3,(H,30,33)/t19-,20-,26-/m1/s1		chebi:24995		lincs	LSM-22044;	;formula	C28H38FN3O4
chebi:51599				2,4-diaminopyridine		C5H7N3	Nc1ccnc(N)c1	IFFLKGMDBKQMAH-UHFFFAOYSA-N	2,4-Pyridinediamine	pyridine-2,4-diamine	109.12930	InChI=1S/C5H7N3/c6-4-1-2-8-5(7)3-4/h1-3H,(H4,6,7,8)				beilstein	108514;	;cas	461-88-1;	;formula	C5H7N3
chebi:61526				(E)-hexadec-2-enoyl-CoA(4-)		InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b17-16+/t26-,30-,31-,32+,36-/m1/s1	CCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C37H60N7O17P3S	(E)-hexadec-2-enoyl-coenzyme A(4-)	trans-C16:1 n-14-CoA	trans-hexadec-2-enoyl-CoA(4-)	999.89500	(E)-hexadec-2-enoyl-coenzyme A tetraanion	JUPAQFRKPHPXLD-MSHHSVQMSA-J	(2E)-hexadecenoyl-CoA	trans-2-hexadecenoyl-CoA(4-)	(E)-C16:1 n-14-CoA	(E)-hexadec-2-enoyl-CoA tetraanion	trans-2-hexadecenoyl-coenzyme A tetraanion	trans-2-hexadecenoyl-coenzyme A(4-)		chebi:77331		formula	C37H60N7O17P3S
chebi:61029				beta-D-GlcpA-(1->3)-beta-D-GlcpNAc		C14H23NO12	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	beta-D-GlcA-(1->3)-beta-D-GlcNAc	397.33190	beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/t4-,5-,6-,7+,8+,9-,10-,11+,13-,14-/m1/s1	2-acetamido-2-deoxy-3-O-beta-D-glucopyranuronosyl-beta-D-glucopyranose	beta-D-glucuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucose	GlcAbeta1-3GlcNAcbeta	LJORHONFMDUUHP-VOGNPWKQSA-N				pmid	16164415	19443021	6182692;	;formula	C14H23NO12
chebi:61772				beta-(1->3)-galactobiose		C12H22O11	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	beta-D-Galp-(1->3)-beta-D-Galp	3-O-beta-D-galactopyranosyl-beta-D-galactopyranose	Galb1-3Galb	QIGJYVCQYDKYDW-BAYKCOMVSA-N	beta-D-galactosyl-(1->3)-beta-D-galactose	beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose	342.29650	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11-,12+/m1/s1	beta-D-Gal-(1->3)-beta-D-Gal	Galbeta1-3Galbeta				reaxys	4323770;	;formula	C12H22O11;	;pmid	7763824	19443021	25568069
chebi:67866				LL-Z1640-1		COc1cc(O)c2C(=O)O[C@@H](C)CCCC(=O)[C@@H](O)[C@@H](O)C\\C=C\\c2c1	(2E,5S,6S,11S)-5,6,15-trihydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,15,17-tetraene-7,13-dione	C19H24O7	InChI=1S/C19H24O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h4,6,9-11,15,18,21-23H,3,5,7-8H2,1-2H3/b6-4+/t11-,15-,18+/m0/s1	WFIUAGOQGGAREU-XZUJVHTDSA-N	364.38970		chebi:25106		pmid	21348465	21513293;	;formula	C19H24O7
chebi:84888				ethyl (11Z)-docosenoate		C24H46O2	ethyl cetoleate	HERLDKJUMKGLEM-YPKPFQOOSA-N	InChI=1S/C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h13-14H,3-12,15-23H2,1-2H3/b14-13-	CCCCCCCCCC\\C=C/CCCCCCCCCC(=O)OCC	ethyl (11Z)-docos-11-enoate	366.62080		chebi:13209		formula	C24H46O2
chebi:69199				3-deoxysappanone B		KCUXSQJYIWEGRG-SNVBAGLBSA-N	286.27940	C16H14O5	Oc1ccc2C(=O)[C@H](Cc3ccc(O)c(O)c3)COc2c1	InChI=1S/C16H14O5/c17-11-2-3-12-15(7-11)21-8-10(16(12)20)5-9-1-4-13(18)14(19)6-9/h1-4,6-7,10,17-19H,5,8H2/t10-/m1/s1	(3R)-3-[(3,4-dihydroxyphenyl)methyl]-7-hydroxy-2,3-dihydro-4H-1-benzopyran-4-one				pmid	21800859;	;formula	C16H14O5;	;reaxys	6065876
chebi:67508				19(E)-18-Demethoxygardfloramine-N(4)-oxide		[H][C@]12C[C@@]3([H])[C@]45C[C@@]([H])([C@@]1([H])COC4=Nc1cc4OCOc4c(OC)c51)[N+]3([O-])C\\C2=C\\C	382.40980	InChI=1S/C21H22N2O5/c1-3-10-7-23(24)14-6-21-16(23)4-11(10)12(14)8-26-20(21)22-13-5-15-18(28-9-27-15)19(25-2)17(13)21/h3,5,11-12,14,16H,4,6-9H2,1-2H3/b10-3-/t11-,12-,14-,16-,21-,23?/m0/s1	C21H22N2O5	DQZDTIUNCHBKJR-NBSCQXKLSA-N				pmid	21425787;	;formula	C21H22N2O5
chebi:77058				trimethylselenonium		C[Se+](C)C	(CH3)3Se(+)	Me3Se(+)	Trimethylselenonium ion	C3H9Se	BWJVPBNHAHLFAZ-UHFFFAOYSA-N	InChI=1S/C3H9Se/c1-4(2)3/h1-3H3/q+1	124.06000	trimethylselenonium				kegg	C18872;	;hmdb	HMDB42052;	;formula	C3H9Se;	;cas	25930-79-4;	;pmid	3579317	8097456	17061074	4037348	6486416	9209693	3442325	22526144	3789747	3309552	4014687	5420976	24139672	24413471	8470900;	;reaxys	1731764
chebi:127962				1-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		734.828	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4	ZUCJYVPDHBVELS-BEXWAKDESA-N	InChI=1S/C36H45F3N4O7S/c1-24-21-43(25(2)23-44)34(45)31-20-29(41-35(46)40-28-15-13-27(14-16-28)36(37,38)39)17-18-32(31)50-26(3)10-8-9-19-49-33(24)22-42(4)51(47,48)30-11-6-5-7-12-30/h5-7,11-18,20,24-26,33,44H,8-10,19,21-23H2,1-4H3,(H2,40,41,46)/t24-,25-,26+,33-/m1/s1	C36H45F3N4O7S		chebi:24995		lincs	LSM-39518;	;formula	C36H45F3N4O7S
chebi:127486				(1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-[(5-phenyl-3-isoxazolyl)methyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		567.611	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)CC5=NOC(=C5)C6=CC=CC=C6)C(=O)NC7=CC=C(C=C7)F)CO	InChI=1S/C32H30FN5O4/c1-41-24-11-12-25-26(14-24)35-30-27(16-39)38(31(40)34-22-9-7-21(33)8-10-22)19-32(29(25)30)17-37(18-32)15-23-13-28(42-36-23)20-5-3-2-4-6-20/h2-14,27,35,39H,15-19H2,1H3,(H,34,40)/t27-/m0/s1	YZVPRKUXZVQLBH-MHZLTWQESA-N	C32H30FN5O4				lincs	LSM-39044;	;formula	C32H30FN5O4
chebi:79714				3-Ethynyl-5alpha-androstane-3beta,17beta-diol		C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@](O)(CC[C@]34C)C#C)[C@@H]1CC[C@@H]2O	C21H32O2	InChI=1S/C21H32O2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)19/h1,14-18,22-23H,5-13H2,2-3H3/t14-,15-,16-,17-,18-,19-,20-,21-/m0/s1	316.47760	FOCZFVYLRBKYGM-QKSWPAOXSA-N				kegg	C15199;	;formula	C21H32O2
chebi:10556				(-)-trans-epsilon-viniferin		epsilon-Viniferin	InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1	FQWLMRXWKZGLFI-YVYUXZJTSA-N	C28H22O6	5-{(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol	454.47070	Oc1ccc(\\C=C\\c2cc(O)cc3O[C@H]([C@@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1				wikipedia	Epsilon-viniferin;	;kegg	C10289;	;formula	C28H22O6;	;cas	62218-08-0;	;reaxys	4278292;	;knapsack	C00002905
chebi:68250				platencin A1 methyl ester		455.50030	methyl 2,4-dihydroxy-3-({3-[(2R,4aR,8S,8aR,9R)-9-hydroxy-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoate	FHEDZLXSZGPRCC-GPDGHYKFSA-N	C25H29NO7	InChI=1S/C25H29NO7/c1-13-12-25-9-6-18(28)24(2,17(25)10-14(13)11-19(25)29)8-7-20(30)26-21-16(27)5-4-15(22(21)31)23(32)33-3/h4-6,9,14,17,19,27,29,31H,1,7-8,10-12H2,2-3H3,(H,26,30)/t14-,17+,19-,24+,25+/m1/s1	[H][C@@]12C[C@@H](O)[C@]3(CC1=C)C=CC(=O)[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)OC)c1O)[C@]3([H])C2		chebi:35681	chebi:25248	chebi:37622	chebi:3992		reaxys	21394572;	;formula	C25H29NO7;	;pmid	21214253
chebi:114747				N-[2-(4-ethyl-1-piperazinyl)-4-methyl-6-quinolinyl]-2-pyrazinecarboxamide		376.456	CCN1CCN(CC1)C2=NC3=C(C=C(C=C3)NC(=O)C4=NC=CN=C4)C(=C2)C	OKBFUFJXNIYMDI-UHFFFAOYSA-N	InChI=1S/C21H24N6O/c1-3-26-8-10-27(11-9-26)20-12-15(2)17-13-16(4-5-18(17)25-20)24-21(28)19-14-22-6-7-23-19/h4-7,12-14H,3,8-11H2,1-2H3,(H,24,28)	C21H24N6O				lincs	LSM-26209;	;formula	C21H24N6O
chebi:32439				alaninate		QNAYBMKLOCPYGJ-UHFFFAOYSA-M	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1	2-aminopropanoate	C3H6NO2	alaninate	CC(N)C([O-])=O	88.08528	alanine anion		chebi:33558		beilstein	3903719;	;gmelin	101040;	;formula	C3H6NO2
chebi:17195		chebi:9559		thiomorpholine-3-carboxylic acid		OC(=O)C1CSCCN1	InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)	thiomorpholine-3-carboxylic acid	Thiomorpholine 3-carboxylate	147.19500	JOKIQGQOKXGHDV-UHFFFAOYSA-N	1,4-thiomorpholine-3-carboxylic acid	3-thiomorpholinecarboxylic acid	C5H9NO2S		chebi:36223		beilstein	878753;	;cas	20960-92-3;	;kegg	C03901;	;formula	C5H9NO2S
chebi:85925				(1S,2S)-1,2-dihydroxypropylphosphonate(2-)		C[C@H](O)[C@@H](O)P([O-])([O-])=O	154.05950	C3H7O5P	[(1S,2S)-1,2-dihydroxypropyl]phosphonate	MXMXXUIOCREOTJ-HRFVKAFMSA-L	InChI=1S/C3H9O5P/c1-2(4)3(5)9(6,7)8/h2-5H,1H3,(H2,6,7,8)/p-2/t2-,3-/m0/s1				formula	C3H7O5P
chebi:82249				Pydanon		C6H8N2O5	BKVRQJSQZDTXCG-UHFFFAOYSA-N	InChI=1S/C6H8N2O5/c9-3-1-6(13,2-4(10)11)5(12)8-7-3/h13H,1-2H2,(H,7,9)(H,8,12)(H,10,11)	Hexahydro-4-hydroxy-3,6-dioxopyridazine-4-acetic acid	OC(=O)CC1(O)CC(=O)NNC1=O	188.13810				cas	22571-07-9;	;kegg	C19128;	;formula	C6H8N2O5
chebi:112303				5-methyl-N-(1-pyridin-4-ylethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide		InChI=1S/C17H19N3OS/c1-11-3-4-15-14(9-11)10-16(22-15)17(21)20-19-12(2)13-5-7-18-8-6-13/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,21)	CC1CCC2=C(C1)C=C(S2)C(=O)NN=C(C)C3=CC=NC=C3	QWZNPXXZKFNQEG-UHFFFAOYSA-N	313.419	C17H19N3OS				lincs	LSM-23715;	;formula	C17H19N3OS
chebi:28029		chebi:21073	chebi:4229		aldehydo-D-rhamnose		164.15648	[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C=O	D-rhamnose	D-Mannomethylose	PNNNRSAQSRJVSB-KVTDHHQDSA-N	6-Deoxy-D-mannose	D-Rhamnose	D-Rha	InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m1/s1	6-deoxy-D-mannose	C6H12O5		chebi:63150		cas	634-74-2;	;kegg	C01684;	;formula	C6H12O5
chebi:5948				Iodine aqueous		DKNPRRRKHAEUMW-UHFFFAOYSA-N	Potassium triiodide	[K+].I[I-]I	I3K	Iodine-potassium iodide complex	Iodine aqueous	InChI=1S/I3.K/c1-3-2;/q-1;+1	419.812				cas	12298-68-9;	;kegg	D00860	C08040;	;formula	I3K
chebi:44923		chebi:38271	chebi:44922		phenylboronic acid		benzeneboronic acid	Benzeneboronic acid	InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H	OB(O)c1ccccc1	121.92958	dihydroxy(phenyl)borane	PHENYL BORONIC ACID	HXITXNWTGFUOAU-UHFFFAOYSA-N	phenylboronic acid	C6H7BO2	phenylboranediol	phenyldihydroxyborane		chebi:38269		beilstein	970972;	;pdbechem	PBC;	;kegg	C16200;	;gmelin	3328;	;formula	121.92958	C6H7BO2;	;drugbank	DB01795;	;cas	98-80-6;	;patent	EP1849762
chebi:122434				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3-oxanyl]-4-oxanecarboxamide		383.464	C17H25N3O5S	C1C[C@H]([C@@H](O[C@@H]1CC(=O)NC2=NC=CS2)CO)NC(=O)C3CCOCC3	BGYIYMFDHNUKRK-MJBXVCDLSA-N	InChI=1S/C17H25N3O5S/c21-10-14-13(19-16(23)11-3-6-24-7-4-11)2-1-12(25-14)9-15(22)20-17-18-5-8-26-17/h5,8,11-14,21H,1-4,6-7,9-10H2,(H,19,23)(H,18,20,22)/t12-,13+,14-/m0/s1				lincs	LSM-33877;	;formula	C17H25N3O5S
chebi:124287				N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		CNYPWWVGQUPDGP-JVFUWBCBSA-N	InChI=1S/C29H42N6O5/c1-18-15-35(20(3)17-36)28(38)22-12-9-13-23(31-27(37)24-14-19(2)32-34(24)5)26(22)40-25(18)16-33(4)29(39)30-21-10-7-6-8-11-21/h9,12-14,18,20-21,25,36H,6-8,10-11,15-17H2,1-5H3,(H,30,39)(H,31,37)/t18-,20-,25+/m0/s1	554.682	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	C29H42N6O5				lincs	LSM-35729;	;formula	C29H42N6O5
chebi:83658				5-bromo-3-(butan-2-yl)-6-methylpyrimidine-2,4(1H,3H)-dione		C9H13BrN2O2	261.11600	InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)	CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O	5-bromo-3-(butan-2-yl)-6-methylpyrimidine-2,4(1H,3H)-dione	CTSLUCNDVMMDHG-UHFFFAOYSA-N				formula	C9H13BrN2O2
chebi:106514				(5S,6S,9S)-14-[(4-chlorophenyl)sulfonylamino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		JVEUQFVGQSVVLY-XHNVNVPESA-N	581.126	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	InChI=1S/C27H37ClN4O6S/c1-17(2)29-27(34)32-14-18(3)25(37-6)15-31(5)26(33)23-12-9-21(13-24(23)38-16-19(32)4)30-39(35,36)22-10-7-20(28)8-11-22/h7-13,17-19,25,30H,14-16H2,1-6H3,(H,29,34)/t18-,19-,25+/m0/s1	C27H37ClN4O6S		chebi:24995		lincs	LSM-17872;	;formula	C27H37ClN4O6S
chebi:86442				1-octadecyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine		(2R)-2-{[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy}-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	798.16720	ITTGOTHIEJWVDA-FMMXMNMWSA-N	CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\\C=C/C\\C=C/C\\C=C/CCCCC	C46H88NO7P	PC(O-18:0/20:3(8Z,11Z,14Z))	InChI=1S/C46H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,45H,6-13,15,17-19,21,23-24,26,28-44H2,1-5H3/b16-14-,22-20-,27-25-/t45-/m1/s1		chebi:67068	chebi:36702		formula	C46H88NO7P;	;lipid_maps_instance	LMGP01020211
chebi:117258				N,N-diethylcarbamodithioic acid [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] ester		DEKNGTYNYQKWRH-UHFFFAOYSA-N	CCN(CC)C(=S)SCC(=O)C1=C(NC2=CC=CC=C21)C	C16H20N2OS2	InChI=1S/C16H20N2OS2/c1-4-18(5-2)16(20)21-10-14(19)15-11(3)17-13-9-7-6-8-12(13)15/h6-9,17H,4-5,10H2,1-3H3	320.476				lincs	LSM-28707;	;formula	C16H20N2OS2
chebi:132542				fatty acid 22:4		FA 22:4	C(=O)(O)*	45.017	free fatty acid 22:4	C22H36O2		chebi:35366		formula	C22H36O2
chebi:6979				Monochloro-monoglutathionyl melphalan		576.065	FVSFUWLXGAPZDK-RGBJRUIASA-N	N[C@@H](CCC(=O)N[C@@H](CSCCN(CCCl)c1ccc(CC(N)C(O)=O)cc1)C(=O)NCC(O)=O)C(O)=O	InChI=1S/C23H34ClN5O8S/c24-7-8-29(15-3-1-14(2-4-15)11-17(26)23(36)37)9-10-38-13-18(21(33)27-12-20(31)32)28-19(30)6-5-16(25)22(34)35/h1-4,16-18H,5-13,25-26H2,(H,27,33)(H,28,30)(H,31,32)(H,34,35)(H,36,37)/t16-,17?,18-/m0/s1	Monochloro-monoglutathionyl melphalan	C23H34ClN5O8S		chebi:16670		cas	105554-27-6;	;kegg	C11603;	;formula	C23H34ClN5O8S
chebi:9118				Sermorelin		WGWPRVFKDLAUQJ-UHFFFAOYSA-N	InChI=1S/C149H246N44O42S/c1-20-77(13)116(191-122(211)81(17)168-132(221)104(66-113(204)205)178-121(210)79(15)167-123(212)88(152)62-84-39-43-86(198)44-40-84)145(234)185-102(63-83-32-23-22-24-33-83)138(227)193-118(82(18)197)146(235)186-103(65-111(155)202)137(226)189-108(71-196)142(231)182-101(64-85-41-45-87(199)46-42-85)136(225)175-93(38-31-56-165-149(161)162)126(215)174-91(35-26-28-53-151)131(220)190-115(76(11)12)143(232)184-97(58-72(3)4)124(213)166-68-112(203)170-94(47-49-109(153)200)128(217)180-100(61-75(9)10)135(224)188-106(69-194)140(229)169-80(16)120(209)172-92(37-30-55-164-148(159)160)125(214)173-90(34-25-27-52-150)127(216)179-99(60-74(7)8)134(223)181-98(59-73(5)6)133(222)176-95(48-50-110(154)201)129(218)183-105(67-114(206)207)139(228)192-117(78(14)21-2)144(233)177-96(51-57-236-19)130(219)187-107(70-195)141(230)171-89(119(156)208)36-29-54-163-147(157)158/h22-24,32-33,39-46,72-82,88-108,115-118,194-199H,20-21,25-31,34-38,47-71,150-152H2,1-19H3,(H2,153,200)(H2,154,201)(H2,155,202)(H2,156,208)(H,166,213)(H,167,212)(H,168,221)(H,169,229)(H,170,203)(H,171,230)(H,172,209)(H,173,214)(H,174,215)(H,175,225)(H,176,222)(H,177,233)(H,178,210)(H,179,216)(H,180,217)(H,181,223)(H,182,231)(H,183,218)(H,184,232)(H,185,234)(H,186,235)(H,187,219)(H,188,224)(H,189,226)(H,190,220)(H,191,211)(H,192,228)(H,193,227)(H,204,205)(H,206,207)(H4,157,158,163)(H4,159,160,164)(H4,161,162,165)	CCC(C)C(NC(=O)C(C)NC(=O)C(CC(O)=O)NC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(C)O)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(O)=O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(N)=O	C149H246N44O42S	3357.889	Sermorelin		chebi:15841		cas	86168-78-7;	;kegg	C08192	D08509;	;formula	C149H246N44O42S
chebi:28347		chebi:10235	chebi:22378		alpha-D-Galactosyl-1,3-D-galactosylbeta-1,4-N-acetylglucosaminyl glycopeptide		alpha-D-galactosyl-1,3-D-galactosylbeta-1,4-N-acetyglucosaminyl-glycopeptide	alpha-D-Galactosyl-1,3-D-galactosylbeta-1,4-N-acetylglucosaminyl glycopeptides	alpha-D-Galactosyl-1,3-D-galactosylbeta-1,4-N-acetyglucosaminyl-glycopeptide	C48H84N8O27		chebi:17149		kegg	C04878;	;formula	C48H84N8O27
chebi:97180				(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxobutylamino)-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C25H40N4O5	RUFIKNIWNRYTLQ-FGSXEWAUSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)NCCC)C	476.610	InChI=1S/C25H40N4O5/c1-7-9-23(30)27-19-10-11-21-20(13-19)24(31)28(5)15-22(33-6)17(3)14-29(18(4)16-34-21)25(32)26-12-8-2/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,26,32)(H,27,30)/t17-,18+,22+/m1/s1		chebi:24995		lincs	LSM-8559;	;formula	C25H40N4O5
chebi:75883				monoalkylglycerol		MAGE	monoalkylglycerol	glycerol monoether	alkylglycerol		chebi:64611		formula	
chebi:52051				benzyl acetate		Phenylmethyl ethanoate	phenylmethyl acetate	C9H10O2	benzyl acetate	Benzyl ethanoate	QUKGYYKBILRGFE-UHFFFAOYSA-N	CC(=O)OCC1=CC=CC=C1	150.175	InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3	Acetic acid, phenylmethyl ester	Acetic acid, benzyl ester		chebi:47622	chebi:90628		beilstein	1908121;	;cas	140-11-4;	;pdbechem	J0Z;	;kegg	C15513;	;formula	C9H10O2
chebi:112548				4,4,4-trifluoro-N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbutanamide		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CO	SUQCROIYCBRRRP-HLLBOEOZSA-N	InChI=1S/C20H32F3N5O4/c1-14-10-27(15(2)12-29)19(31)5-4-8-28-16(9-24-25-28)13-32-17(14)11-26(3)18(30)6-7-20(21,22)23/h9,14-15,17,29H,4-8,10-13H2,1-3H3/t14-,15+,17-/m1/s1	463.495	C20H32F3N5O4		chebi:24995		lincs	LSM-23958;	;formula	C20H32F3N5O4
chebi:36235				bile acid anion		bile acid anions		chebi:50160	chebi:35757		formula	
chebi:36723				(20R)-17,20-dihydroxypregn-4-en-3-one		17-DHP	17alpha-hydroxy-20beta-dihydroprogesterone	(20R)-17,20-dihydroxypregn-4-en-3-one	C21H32O3	17alpha,20beta-dihydroxypregn-4-en-3-one	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)[C@@H](C)O	InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16-,17+,18+,19+,20+,21+/m1/s1	MASCESDECGBIBB-FSHQYNQFSA-N	332.47698		chebi:36726		cas	1662-06-2;	;beilstein	5757713	3214897;	;formula	C21H32O3
chebi:60453				2-O-oleoyl-3-O-palmitoyl-1-O-alpha-D-galactosyl-sn-glycerol		(2R)-3-(alpha-D-galactopyranosyloxy)-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate	757.08930	1-O-alpha-D-Galp-3-O-Ole-2-O-Pal-sn-GRO	1-O-alpha-D-galactosyl-2-O-oleoyl-3-O-palmitoyl-sn-glycerol	BbGL-2c	JBZBYHKCRFIXBI-CLELBICESA-N	InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3/b18-17-/t36-,37+,40-,41-,42+,43-/m0/s1	CCCCCCCCCCCCCCCC(=O)O[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\\C=C/CCCCCCCC	C43H80O10		chebi:63763		pdb	3ILQ;	;pmid	20080535	21601180;	;formula	C43H80O10;	;reaxys	21669293
chebi:75973				1-(3-O-sulfo-beta-D-galactosyl)-N-docosanoylsphingosine(1-)		863.25600	C46H88NO11S	(2S,3R,4E)-2-(docosanoylamino)-3-hydroxyoctadec-4-en-1-yl 3-O-sulfonato-beta-D-galactopyranoside	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	InChI=1S/C46H89NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)38-56-46-44(52)45(58-59(53,54)55)43(51)41(37-48)57-46/h33,35,39-41,43-46,48-49,51-52H,3-32,34,36-38H2,1-2H3,(H,47,50)(H,53,54,55)/p-1/b35-33+/t39-,40+,41+,43-,44+,45-,46+/m0/s1	1-(3-O-sulfo-beta-D-galactosyl)-N-docosanoylsphingosine	UAKYQMHTPLVMJD-VKNIJNTKSA-M		chebi:75956		formula	C46H88NO11S
chebi:103077				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-[4-[dimethylamino(oxo)methyl]phenyl]phenyl]-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		InChI=1S/C31H38N4O4S/c1-31(2,3)40(39)35-19-24-18-25(30(38)34(6)7)32-28(27(24)26(35)15-16-36)23-10-8-9-22(17-23)20-11-13-21(14-12-20)29(37)33(4)5/h8-14,17-18,26,36H,15-16,19H2,1-7H3/t26-,40-/m0/s1	C31H38N4O4S	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C(=O)N(C)C)C(=O)N(C)C	562.725	WMNVIWBOXVWRSQ-YKPJRVAWSA-N				lincs	LSM-14422;	;formula	C31H38N4O4S
chebi:36503				menthone		trans-p-menthan-3-one	rel-(2R,5S)-5-methyl-2-(propan-2-yl)cyclohexanone	rel-(2R,5S)-2-isopropyl-5-methylcyclohexanone	rel-(1R,4S)-p-menthan-3-one	trans-menthan-3-one	menthone	C10H18O	trans-5-methyl-2-(1-methylethyl)cyclohexanone	(2R,5S)-rel-5-methyl-2-(1-methylethyl)cyclohexanone	trans-menthone		chebi:36742		cas	89-80-5;	;beilstein	10073224;	;formula	C10H18O
chebi:115038				[4-[2-(3-chlorophenyl)-5-methyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-(2-furanyl)methanone		421.880	KCGMIJAMMIIVFQ-UHFFFAOYSA-N	C22H20ClN5O2	InChI=1S/C22H20ClN5O2/c1-15-12-21(26-7-9-27(10-8-26)22(29)19-6-3-11-30-19)28-20(24-15)14-18(25-28)16-4-2-5-17(23)13-16/h2-6,11-14H,7-10H2,1H3	CC1=NC2=CC(=NN2C(=C1)N3CCN(CC3)C(=O)C4=CC=CO4)C5=CC(=CC=C5)Cl				lincs	LSM-26500;	;formula	C22H20ClN5O2
chebi:33475				diatomic phosphorus		P2				formula	P2
chebi:66813				ochrocarpin C		InChI=1S/C24H22O6/c1-12(2)20(26)19-21(27)18-14(13-8-6-5-7-9-13)11-17(25)30-22(18)15-10-16(24(3,4)28)29-23(15)19/h5-12,27-28H,1-4H3	C24H22O6	5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylpropanoyl)-4-phenyl-2H-furo[2,3-h]chromen-2-one	5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2- methyl-1-oxopropyl)-4-phenyl-H-furo[2',3':5,6]benzo[1,2-b]pyran-2-one	CC(C)C(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)O)-c1ccccc1	406.42790	VUTHGCZKFOZRRG-UHFFFAOYSA-N		chebi:26878		pmid	12141854;	;formula	C24H22O6;	;reaxys	9293852
chebi:25472				naphthalene-1,6-disulfonate(2-)		286.28304	C10H6O6S2	InChI=1S/C10H8O6S2/c11-17(12,13)8-4-5-9-7(6-8)2-1-3-10(9)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)/p-2	1,6-naphthalenedisulfonate	HEWDOWUUTBCVJP-UHFFFAOYSA-L	[O-]S(=O)(=O)c1ccc2c(cccc2c1)S([O-])(=O)=O	naphthalene-1,6-disulfonate		chebi:25470		beilstein	3912756;	;um-bbd_compid	c0317;	;gmelin	437609;	;formula	C10H6O6S2
chebi:84040				resveratrol-3-O-sulfate		DULQFFCIVGYOFH-OWOJBTEDSA-N	308.30600	C14H12O6S	Oc1ccc(\\C=C\\c2cc(O)cc(OS(O)(=O)=O)c2)cc1	3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl hydrogen sulfate	InChI=1S/C14H12O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1+		chebi:25704		pmid	19747768	24996158	24089405;	;formula	C14H12O6S
chebi:85096				Lys-Thr-Trp-Gly-Lys-Asn-Leu-Val-Val		K9V	1044.24730	L-lysyl-L-threonyl-L-tryptophylglycyl-L-lysyl-L-asparaginyl-L-leucyl-L-valyl-L-valine	C49H81N13O12	MMZJKNVOVNOENQ-FUXXCHOISA-N	CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O	KTWGKNLVV	InChI=1S/C49H81N13O12/c1-25(2)20-34(46(70)60-39(26(3)4)47(71)61-40(27(5)6)49(73)74)57-45(69)36(22-37(53)64)58-44(68)33(17-11-13-19-51)56-38(65)24-55-43(67)35(21-29-23-54-32-16-9-8-14-30(29)32)59-48(72)41(28(7)63)62-42(66)31(52)15-10-12-18-50/h8-9,14,16,23,25-28,31,33-36,39-41,54,63H,10-13,15,17-22,24,50-52H2,1-7H3,(H2,53,64)(H,55,67)(H,56,65)(H,57,69)(H,58,68)(H,59,72)(H,60,70)(H,61,71)(H,62,66)(H,73,74)/t28?,31-,33-,34-,35-,36-,39-,40-,41-/m0/s1		chebi:25676		pmid	25674793;	;formula	C49H81N13O12
chebi:61678				(+)-endo-beta-bergamotene		CC(C)=CCC[C@@]1(C)[C@H]2CCC(=C)[C@@H]1C2	204.35110	DGZBGCMPRYFWFF-KKUMJFAQSA-N	InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15-/m0/s1	(+)-endo-beta-bergamotene	(1S,5S,6S)-6-methyl-2-methylidene-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]heptane	C15H24				pmid	19155349;	;kegg	C19737;	;formula	C15H24;	;cas	6895-56-3;	;reaxys	5247121;	;metacyc	CPD-11287
chebi:85286				N-(11Z)-icosenoylphytosphingosine		InChI=1S/C38H75NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,35-36,38,40-41,43H,3-16,19-34H2,1-2H3,(H,39,42)/b18-17-/t35-,36+,38-/m0/s1	610.00640	N-(11Z-eicosenoyl)-4-hydroxysphinganine	N-gondoylphytosphingosine	(11Z)-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]icos-11-enamide	UEUNBXJMEZPARB-AFKJKPLPSA-N	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCC\\C=C/CCCCCCCC	C20:1n-9 PHCer	N-(11Z)-eicosenoylphytosphingosine	N-(11Z)-icosenoyl-4-hydroxysphinganine	C38H75NO4	Cer(t18:0/20:1n-9)		chebi:85201		formula	C38H75NO4
chebi:66986				N-(2-hydroxydocosanoyl)-4-hydroxyeicosasphinganine		Cer(t20:0/22:0(2OH))	C42H85NO5	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]docosanamide	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC	N-(2-hydroxydocosanoyl)-C20-phytosphingosine	N-(2-hydroxydocosanoyl)-4R-hydroxyeicosasphinganine	FDTBNEUMLZRTDJ-KGXKBISVSA-N	InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h38-41,44-47H,3-37H2,1-2H3,(H,43,48)/t38-,39+,40?,41-/m0/s1	PHC-C 20:0/22:0	684.12800	N-(2-hydroxydocosanoyl)-4-hydroxyicosasphinganine		chebi:71985		formula	C42H85NO5;	;lipid_maps_instance	LMSP02030022
chebi:69426				cordysinin B		InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1	CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc12	FPUGCISOLXNPPC-IOSLPCCCSA-N	2'-O-methyladenosine	2'-O-Me-A	C11H15N5O4	281.26790	(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)-4-methoxytetrahydrofuran-3-ol		chebi:22260	chebi:25698		cas	2140-79-6;	;hmdb	HMDB04326;	;pmid	21848266;	;formula	C11H15N5O4;	;reaxys	42301
chebi:106848				1-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C	558.686	DYIGNVBEUCFAEB-WBJWTPEXSA-N	InChI=1S/C30H43FN4O5/c1-20-17-35(21(2)19-36)29(37)26-16-25(33-30(38)32-24-11-9-23(31)10-12-24)13-14-27(26)40-22(3)8-6-7-15-39-28(20)18-34(4)5/h9-14,16,20-22,28,36H,6-8,15,17-19H2,1-5H3,(H2,32,33,38)/t20-,21+,22+,28-/m0/s1	C30H43FN4O5		chebi:24995		lincs	LSM-18203;	;formula	C30H43FN4O5
chebi:124565				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		C28H43N5O5S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	InChI=1S/C28H43N5O5S/c1-20-14-33(21(2)18-34)28(35)13-23-12-24(30-39(36,37)27-17-32(4)19-29-27)10-11-25(23)38-26(20)16-31(3)15-22-8-6-5-7-9-22/h10-12,17,19-22,26,30,34H,5-9,13-16,18H2,1-4H3/t20-,21-,26+/m1/s1	ADGXMFNBEDKQBJ-YPCDYVTLSA-N	561.739		chebi:35358		lincs	LSM-36007;	;formula	C28H43N5O5S
chebi:125492				(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[2-[[(2S)-3-carboxy-2-[[(2S)-2-formamido-4-(methylthio)-1-oxobutyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxobutyl]amino]-4-methylpentanoic acid		694.778	CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC=O	C26H42N6O12S2	InChI=1S/C26H42N6O12S2/c1-13(2)8-17(26(43)44)32-24(41)15(4-5-20(35)36)30-25(42)18(11-45)29-19(34)10-27-22(39)16(9-21(37)38)31-23(40)14(28-12-33)6-7-46-3/h12-18,45H,4-11H2,1-3H3,(H,27,39)(H,28,33)(H,29,34)(H,30,42)(H,31,40)(H,32,41)(H,35,36)(H,37,38)(H,43,44)/t14-,15-,16-,17-,18-/m0/s1	WFZPJYYCTSHDJI-ATIWLJMLSA-N		chebi:16670		lincs	LSM-36992;	;formula	C26H42N6O12S2
chebi:118172				1-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]-3-(4-methoxyphenyl)urea		InChI=1S/C23H28N6O4/c1-32-17-7-5-16(6-8-17)25-23(31)26-20-10-9-18(33-22(20)15-30)11-13-29-14-21(27-28-29)19-4-2-3-12-24-19/h2-8,12,14,18,20,22,30H,9-11,13,15H2,1H3,(H2,25,26,31)/t18-,20-,22+/m1/s1	COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCN3C=C(N=N3)C4=CC=CC=N4	452.507	YPLZJHKSEUDEKT-UZKOGDIHSA-N	C23H28N6O4				lincs	LSM-29621;	;formula	C23H28N6O4
chebi:2743				Annotine		275.343	Annotine	AAZRLGLWPJJDGC-KPYWPBPJSA-N	CC12C[C@@]34[C@@H]5CCCN3CC=C[C@]4(O)[C@@H]1C[C@H]5OC2=O	InChI=1S/C16H21NO3/c1-14-9-15-10-4-2-6-17(15)7-3-5-16(15,19)12(14)8-11(10)20-13(14)18/h3,5,10-12,19H,2,4,6-9H2,1H3/t10-,11-,12-,14?,15+,16+/m1/s1	C16H21NO3				cas	5096-59-3;	;kegg	C09852;	;knapsack	C00001932;	;formula	C16H21NO3
chebi:91676				2-(N-(2-chloro-1-oxoethyl)-3-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide		COC1=CC=CC(=C1)N(C(C2=CC=CS2)C(=O)NCCC3=CC=CC=C3)C(=O)CCl	ASSYJPCLSRNQGT-UHFFFAOYSA-N	InChI=1S/C23H23ClN2O3S/c1-29-19-10-5-9-18(15-19)26(21(27)16-24)22(20-11-6-14-30-20)23(28)25-13-12-17-7-3-2-4-8-17/h2-11,14-15,22H,12-13,16H2,1H3,(H,25,28)	C23H23ClN2O3S	442.960				lincs	LSM-1515;	;formula	C23H23ClN2O3S
chebi:89050				DG(20:3(5Z,8Z,11Z)/14:0/0:0)		DG(20:3w9/14:0)	DG(20:3n9/14:0)	Diacylglycerol	DAG(34:3)	DAG(20:3w9/14:0)	Diglyceride	Diacylglycerol(34:3)	DG(34:3)	DG(20:3/14:0)	DAG(20:3n9/14:0)	Diacylglycerol(20:3n9/14:0)	C37H66O5	InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-21-14-12-10-8-6-4-2/h16-17,19-20,23,25,35,38H,3-15,18,21-22,24,26-34H2,1-2H3/b17-16-,20-19-,25-23-/t35-/m0/s1	ZFKRQJCZVAAEOD-ZBOLNTGISA-N	1-Meadoyl-2-myristoyl-sn-glycerol	590.918	O(C[C@](CO)(OC(CCCCCCCCCCCCC)=O)[H])C(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O	DAG(20:3/14:0)	Diacylglycerol(20:3/14:0)	(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate	Diacylglycerol(20:3w9/14:0)		chebi:18035		hmdb	HMDB07443;	;pmid	20671299;	;formula	C37H66O5
chebi:47578				2',3,3',4',5-PENTACHLOROBIPHENYL-4-OL		YICLFMBHTHJFHZ-UHFFFAOYSA-N	[H]Oc1c(Cl)c([H])c(c([H])c1Cl)-c1c([H])c([H])c(Cl)c(Cl)c1Cl	2',3,3',4',5-pentachlorobiphenyl-4-ol	InChI=1S/C12H5Cl5O/c13-7-2-1-6(10(16)11(7)17)5-3-8(14)12(18)9(15)4-5/h1-4,18H	342.43100	C12H5Cl5O	2',3,3',4',5-PENTACHLOROBIPHENYL-4-OL		chebi:23697	chebi:27096		cas	149589-55-9;	;pdbechem	NE1;	;kegg	C14729;	;formula	C12H5Cl5O
chebi:132520				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc(PP-Dol)(2-)		(C5H8)n.C90H152N2O62P2	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc-diphosphodolichol	0.0		chebi:57570	chebi:61946		metacyc	CPD-5168;	;formula	(C5H8)n.C90H152N2O62P2
chebi:132034				triacylglycerol 56:2		C59H110O6	TG(56:2)	C(C(OC(*)=O)COC(=O)*)OC(=O)*	915.503	TAG 56:2		chebi:17855		formula	C59H110O6
chebi:100343				(2S,3S,4R)-4-(hydroxymethyl)-1-(1-oxo-2-phenylethyl)-3-[4-(5-pyrimidinyl)phenyl]-2-azetidinecarbonitrile		OPKRCVVELWLOIA-GIWBLDEGSA-N	384.431	InChI=1S/C23H20N4O2/c24-11-20-23(18-8-6-17(7-9-18)19-12-25-15-26-13-19)21(14-28)27(20)22(29)10-16-4-2-1-3-5-16/h1-9,12-13,15,20-21,23,28H,10,14H2/t20-,21+,23+/m1/s1	C1=CC=C(C=C1)CC(=O)N2[C@H]([C@H]([C@H]2C#N)C3=CC=C(C=C3)C4=CN=CN=C4)CO	C23H20N4O2				lincs	LSM-11718;	;formula	C23H20N4O2
chebi:103017				N-[(2S,4aR,12aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide		GPWYEVCXUJXIOI-VGKYISKLSA-N	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6	C31H30FN3O7	InChI=1S/C31H30FN3O7/c1-35-24-9-8-20(14-29(36)33-15-18-6-10-26-27(12-18)41-17-40-26)42-28(24)16-39-25-11-7-19(13-22(25)31(35)38)34-30(37)21-4-2-3-5-23(21)32/h2-7,10-13,20,24,28H,8-9,14-17H2,1H3,(H,33,36)(H,34,37)/t20-,24+,28-/m0/s1	575.585				lincs	LSM-14363;	;formula	C31H30FN3O7
chebi:28525		chebi:20959	chebi:4142		D-galactose 6-sulfate		C6H12O9S	D-Galactose 6-sulfate	260.220	InChI=1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3+,4+,5-,6+/m1/s1	OKUVUONOJCDUJY-PHYPRBDBSA-N	O[C@H]1O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O	D-galactose 6-sulfate		chebi:24589		kegg	C01067;	;formula	C6H12O9S
chebi:109386				N-[(3,5-dimethoxyphenyl)methyl]-1-[4-(methylthio)phenyl]methanamine		InChI=1S/C17H21NO2S/c1-19-15-8-14(9-16(10-15)20-2)12-18-11-13-4-6-17(21-3)7-5-13/h4-10,18H,11-12H2,1-3H3	QQQBKKSIWXTIBX-UHFFFAOYSA-N	C17H21NO2S	303.421	COC1=CC(=CC(=C1)CNCC2=CC=C(C=C2)SC)OC		chebi:51681		lincs	LSM-20784;	;formula	C17H21NO2S
chebi:15176				tRNA(Glx)		RH	tRNA(Glx)		chebi:17843		formula	RH
chebi:64591				lysophosphatidylcholine O-18:1		PC O-18:1_0:0	LysoPC(O-18:1)	C26H54NO6P	GPCho(O-18:1)	[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC	LPC O-18:1		chebi:64590		pmid	19347970;	;formula	C26H54NO6P
chebi:91453				N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-naphthalenecarboxamide		C20H16N2OS	WQGDQGAFSDMBLA-UHFFFAOYSA-N	332.421	InChI=1S/C20H16N2OS/c21-12-17-15-9-3-4-11-18(15)24-20(17)22-19(23)16-10-5-7-13-6-1-2-8-14(13)16/h1-2,5-8,10H,3-4,9,11H2,(H,22,23)	C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CC4=CC=CC=C43)C#N		chebi:48739		lincs	LSM-1209;	;formula	C20H16N2OS
chebi:67981				Chikusetsusaponin-V		957.10560	InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)C(O)=O	C48H76O19	beta-D-Glucopyranosiduronic acid, (3beta)-28-(beta-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 2-O-beta-D-glucopyranosyl-	Ginsenoside Ro	NFZYDZXHKFHPGA-QQHDHSITSA-N				cas	34367-04-9;	;kegg	C17543;	;pmid	21417387;	;formula	C48H76O19
chebi:126429				N-[(2S,3R)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		C30H41N5O7	GRQQCURPJJKOPI-SEXOINJZSA-N	583.677	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO	InChI=1S/C30H41N5O7/c1-19-15-35(20(2)17-36)29(38)23-13-21(31-28(37)7-6-12-33(3)4)8-10-24(23)42-27(19)16-34(5)30(39)32-22-9-11-25-26(14-22)41-18-40-25/h8-11,13-14,19-20,27,36H,6-7,12,15-18H2,1-5H3,(H,31,37)(H,32,39)/t19-,20-,27-/m1/s1				lincs	LSM-37994;	;formula	C30H41N5O7
chebi:96502				N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		NJKSHKHIQBEBBM-LXWOLXCRSA-N	585.714	C30H39N3O7S	InChI=1S/C30H39N3O7S/c1-22-18-33(23(2)21-34)41(36,37)29-12-9-25(6-5-24-7-10-26(38-4)11-8-24)17-27(29)40-28(22)19-31(3)30(35)20-32-13-15-39-16-14-32/h7-12,17,22-23,28,34H,13-16,18-21H2,1-4H3/t22-,23-,28-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)CN4CCOCC4)[C@@H](C)CO				lincs	LSM-7881;	;formula	C30H39N3O7S
chebi:94879				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		594.701	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	InChI=1S/C35H38N4O5/c1-24-20-39(25(2)23-40)35(42)30-10-7-11-31(37-34(41)27-16-18-36-19-17-27)33(30)44-32(24)22-38(3)21-26-12-14-29(15-13-26)43-28-8-5-4-6-9-28/h4-19,24-25,32,40H,20-23H2,1-3H3,(H,37,41)/t24-,25-,32-/m0/s1	ACSVFUACEODJDN-CAHKVJEUSA-N	C35H38N4O5		chebi:35618		lincs	LSM-6098;	;formula	C35H38N4O5
chebi:66356				Verrucoside		GKECJXKITDFENW-IPYAJTQTSA-N	[H][C@]1(O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC(C)=O)O[C@H]1[C@@H](O)CC[C@@]2(C)[C@]1([H])CC[C@@]1([H])[C@]3([H])CC[C@H](C=C)[C@@]3(C)CC[C@]21[H]	InChI=1S/C30H48O7/c1-7-18-8-10-20-19-9-11-22-25(23(32)13-15-30(22,5)21(19)12-14-29(18,20)4)37-28-27(36-17(3)31)26(34-6)24(33)16(2)35-28/h7,16,18-28,32-33H,1,8-15H2,2-6H3/t16-,18-,19-,20-,21-,22+,23-,24+,25+,26+,27-,28-,29+,30+/m0/s1	520.69790	alpha-L-Galactopyranoside, (3beta,4beta,5beta)-3-hydroxypregn-20-en-4-yl 6-deoxy-3-O-methyl-, 2-acetate	4-beta-O-(2-O-Acetyl-alpha-L-digitalopyranosyl)-5beta-pregn-20-en-3-ol	C30H48O7				cas	141544-59-4;	;pmid	1687472;	;formula	C30H48O7
chebi:117399				2-[(1R,3S,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4F	IVKRNFCOUULTQI-VGOBXOCWSA-N	443.469	C23H26FN3O5	InChI=1S/C23H26FN3O5/c1-27(2)21(29)11-14-10-16-15-9-13(7-8-19(15)32-22(16)20(12-28)31-14)25-23(30)26-18-6-4-3-5-17(18)24/h3-9,14,16,20,22,28H,10-12H2,1-2H3,(H2,25,26,30)/t14-,16+,20+,22-/m0/s1				lincs	LSM-28848;	;formula	C23H26FN3O5
chebi:27416		chebi:7558	chebi:25525		nicotinamide hypoxanthine dinucleotide		InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	DGVSIBCCYUVRNA-NNYOXOHSSA-O	NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc[nH]c3=O)[C@@H](O)[C@H]1O	nicotinamide hypoxanthine dinucleotide	Nicotinamide hypoxanthine dinucleotide	665.419	C21H27N6O15P2		chebi:37007		pdbechem	NHD;	;kegg	C04423;	;formula	C21H27N6O15P2
chebi:79733				3,6,4'-trihydroxyflavone		270.23690	InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-7-10(17)5-6-12(11)20-15/h1-7,16-17,19H	Oc1ccc(cc1)-c1oc2ccc(O)cc2c(=O)c1O	QUPHEKFURGDWME-UHFFFAOYSA-N	3,6-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	C15H10O5				kegg	C15222;	;reaxys	252233;	;formula	C15H10O5
chebi:110570				N-[(5R,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methoxybenzamide		497.584	WLFCSTFPAYFGAE-GAKIBJFNSA-N	InChI=1S/C27H35N3O6/c1-17-14-30(19(3)31)18(2)16-36-24-13-21(28-26(32)20-7-10-22(34-5)11-8-20)9-12-23(24)27(33)29(4)15-25(17)35-6/h7-13,17-18,25H,14-16H2,1-6H3,(H,28,32)/t17-,18-,25+/m1/s1	C27H35N3O6	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C		chebi:24995		lincs	LSM-22015;	;formula	C27H35N3O6
chebi:126296				(2R)-2-[(4S,5S)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C26H36N4O4S/c1-19-14-30(20(2)17-31)35(32,33)26-10-9-23(22-7-5-4-6-8-22)11-24(26)34-25(19)16-29(3)15-21-12-27-18-28-13-21/h7,9-13,18-20,25,31H,4-6,8,14-17H2,1-3H3/t19-,20+,25+/m0/s1	CGOCMQHCURDBDJ-WZOHSFFVSA-N	500.656	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CN=CN=C4)[C@H](C)CO	C26H36N4O4S		chebi:35618		lincs	LSM-37862;	;formula	C26H36N4O4S
chebi:40167				5-iodotubercidin		InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1	392.14995	7-iodotubercidin	WHSIXKUPQCKWBY-IOSLPCCCSA-N	5-iodo-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine	7-iodo-7-deazaadenosine	(2R,3R,4S,5R)-2-(4-amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol	Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	C11H13IN4O4				cas	24386-93-4;	;drugbank	DB04604;	;pdbechem	5ID;	;formula	C11H13IN4O4
chebi:103114				2-[(2R,4aR,12aS)-5-methyl-8-[[(3-methylanilino)-oxomethyl]amino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-chlorophenyl)methyl]acetamide		C31H33ClN4O5	InChI=1S/C31H33ClN4O5/c1-19-6-5-8-21(14-19)34-31(39)35-22-10-13-27-24(15-22)30(38)36(2)26-12-11-23(41-28(26)18-40-27)16-29(37)33-17-20-7-3-4-9-25(20)32/h3-10,13-15,23,26,28H,11-12,16-18H2,1-2H3,(H,33,37)(H2,34,35,39)/t23-,26-,28-/m1/s1	SECMWWJMRQEFAV-KODFZCBSSA-N	CC1=CC(=CC=C1)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@@H](CC[C@@H](O4)CC(=O)NCC5=CC=CC=C5Cl)N(C3=O)C	577.072				lincs	LSM-14459;	;formula	C31H33ClN4O5
chebi:64817				[(R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid		182.21640	UJJNLVMCZZZXFW-ZETCQYMHSA-N	C10H14O3	[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid	InChI=1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/t7-/m0/s1	CC1=CC(=O)[C@H](CC(O)=O)C1(C)C		chebi:28045		formula	C10H14O3
chebi:57878				2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-6-O-sulfonato-D-galactopyranose(2-)		457.36400	C14H19NO14S	2-acetamido-2-deoxy-6-O-sulfonato-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronate	InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1	CC(=O)N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O	BUJZTFINDCQRGP-ZTVLJYEESA-L		chebi:63551	chebi:58958	chebi:35757		formula	C14H19NO14S
chebi:106315				LSM-17675		C22H35N3O5S	BVEGZLWFKAUDHP-ABSDTBQOSA-N	InChI=1S/C22H35N3O5S/c1-6-8-18-9-10-21-19(12-18)30-20(14-24(5)22(27)23-11-7-2)16(3)13-25(17(4)15-26)31(21,28)29/h6,8-10,12,16-17,20,26H,7,11,13-15H2,1-5H3,(H,23,27)/t16-,17-,20+/m0/s1	453.597	CCCNC(=O)N(C)C[C@@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C=CC)[C@@H](C)CO)C				lincs	LSM-17675;	;formula	C22H35N3O5S
chebi:77370				1-palmitoyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion		C22H43NO8PR	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC([*])=O	1-palmitoyl-2-acyl-sn-phosphatidylethanolamine zwitterion	1-hexadecanoyl-2-acyl-sn-glycero-3-phosphoethanolamine	1-hexadecanoyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion		chebi:64612		formula	C22H43NO8PR
chebi:128647				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C34H43N5O6/c1-23-20-39(24(2)22-40)34(43)29-19-28(37-32(41)26-10-14-35-15-11-26)8-9-30(29)45-25(3)7-5-6-18-44-31(23)21-38(4)33(42)27-12-16-36-17-13-27/h8-17,19,23-25,31,40H,5-7,18,20-22H2,1-4H3,(H,37,41)/t23-,24-,25-,31+/m1/s1	C34H43N5O6	617.736	INBITKGVNBCCNN-BHUVWSLTSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4		chebi:24995		lincs	LSM-40201;	;formula	C34H43N5O6
chebi:67470				14-hydro-15-hydroxyajugachin A		(1R,2S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S,3aS,6aR)-5-hydroxyhexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylpropanoate	InChI=1S/C28H42O10/c1-14(2)24(32)36-20-8-7-19-26(6,21-10-18-11-23(31)38-25(18)37-21)15(3)9-22(35-17(5)30)27(19,12-33-16(4)29)28(20)13-34-28/h14-15,18-23,25,31H,7-13H2,1-6H3/t15-,18+,19-,20+,21+,22+,23?,25-,26+,27+,28-/m1/s1	C28H42O10	538.62710	SGUPXQYJFIEPOK-ZJADYXILSA-N	CC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4CC(O)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1		chebi:133131	chebi:47622		pmid	21539300;	;formula	C28H42O10
chebi:71855				phosphatidylethanolamine O-38:2 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	758.1033	PE(O-38:2)	PE O-38:2	phosphatidylethanolamine(O-38:2)	C43H84NO7P		chebi:68488		formula	C43H84NO7P
chebi:104162				N,N-dimethyl-2-[3-[(1S)-1-(2-pyridinyl)ethyl]-1H-inden-2-yl]ethanamine		292.419	MVMQESMQSYOVGV-OAHLLOKOSA-N	C[C@H](C1=CC=CC=N1)C2=C(CC3=CC=CC=C32)CCN(C)C	InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3/t15-/m1/s1	C20H24N2		chebi:37910		lincs	LSM-15526;	;formula	C20H24N2
chebi:103551				4-(dimethylamino)-N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	C32H55N5O6	AIBBTECRVWULHH-ZTVFFDQVSA-N	605.810	InChI=1S/C32H55N5O6/c1-22(2)33-32(41)34-26-14-15-28-27(18-26)31(40)37(24(4)21-38)19-23(3)29(42-17-10-9-12-25(5)43-28)20-36(8)30(39)13-11-16-35(6)7/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H2,33,34,41)/t23-,24+,25-,29+/m1/s1		chebi:24995		lincs	LSM-14895;	;formula	C32H55N5O6
chebi:106283				N-[[(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide		RCWBPICPBWJXDU-WATLYSKOSA-N	C28H36N4O4	492.611	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)C(=O)CC3=CC=CC=C3)[C@@H](C)CO	InChI=1S/C28H36N4O4/c1-20-17-32(21(2)19-33)28(35)24-14-23(12-9-13-30(3)4)16-29-27(24)36-25(20)18-31(5)26(34)15-22-10-7-6-8-11-22/h6-8,10-11,14,16,20-21,25,33H,13,15,17-19H2,1-5H3/t20-,21-,25-/m0/s1		chebi:22160		lincs	LSM-17644;	;formula	C28H36N4O4
chebi:16890		chebi:35141	chebi:12849	chebi:10649	chebi:35772		glycerol monophosphate		sn-Glyceryl phosphate	glycerophosphoric acid	glycerol dihydrogen phosphate	C3H9O6P				cas	27082-31-1;	;kegg	C03189;	;formula	C3H9O6P
chebi:80741				Coumachlor		342.77300	CC(=O)CC(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O	DEKWZWCFHUABHE-UHFFFAOYSA-N	InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3	C19H15ClO4				cas	81-82-3;	;kegg	C16805;	;formula	C19H15ClO4
chebi:111206				2-amino-4-(2-furanyl)-6-(2-pyridinyl)-3-pyridinecarbonitrile		C15H10N4O	262.267	IHOYDYCSMDRJDB-UHFFFAOYSA-N	InChI=1S/C15H10N4O/c16-9-11-10(14-5-3-7-20-14)8-13(19-15(11)17)12-4-1-2-6-18-12/h1-8H,(H2,17,19)	C1=CC=NC(=C1)C2=NC(=C(C(=C2)C3=CC=CO3)C#N)N				lincs	LSM-22662;	;formula	C15H10N4O
chebi:121712				N3-[(4-tert-butylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine		258.323	InChI=1S/C13H18N6/c1-13(2,3)11-6-4-10(5-7-11)8-15-17-12-18-16-9-19(12)14/h4-9H,14H2,1-3H3,(H,17,18)	C13H18N6	CZTPFVJLANCIEZ-UHFFFAOYSA-N	CC(C)(C)C1=CC=C(C=C1)C=NNC2=NN=CN2N				lincs	LSM-33155;	;formula	C13H18N6
chebi:120244				2-[(2R,3S,6S)-3-[[(cyclopentylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide		C17H29N3O5	COCCNC(=O)C[C@H]1C=C[C@@H]([C@@H](O1)CO)NC(=O)NC2CCCC2	InChI=1S/C17H29N3O5/c1-24-9-8-18-16(22)10-13-6-7-14(15(11-21)25-13)20-17(23)19-12-4-2-3-5-12/h6-7,12-15,21H,2-5,8-11H2,1H3,(H,18,22)(H2,19,20,23)/t13-,14+,15+/m1/s1	PYHXZAPBOUOXMO-ILXRZTDVSA-N	355.430				lincs	LSM-31687;	;formula	C17H29N3O5
chebi:130305				(6S,7S,8R)-N-(4-fluorophenyl)-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C26H23F2N3O3/c27-19-8-10-21(11-9-19)29-26(34)30-13-22-25(23(15-32)31(22)24(33)14-30)17-6-4-16(5-7-17)18-2-1-3-20(28)12-18/h1-12,22-23,25,32H,13-15H2,(H,29,34)/t22-,23+,25+/m1/s1	C26H23F2N3O3	UMFBOOTUKJSJFJ-CUYJMHBOSA-N	463.477	C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F				lincs	LSM-41854;	;formula	C26H23F2N3O3
chebi:129907				(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-methylsulfonyl-N-propyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		CCCNC(=O)N1CC2(CN(C2)S(=O)(=O)C)C3=C([C@H]1CO)N(C4=C3C=CC(=C4)OC)C	InChI=1S/C21H30N4O5S/c1-5-8-22-20(27)25-13-21(11-24(12-21)31(4,28)29)18-15-7-6-14(30-3)9-16(15)23(2)19(18)17(25)10-26/h6-7,9,17,26H,5,8,10-13H2,1-4H3,(H,22,27)/t17-/m1/s1	C21H30N4O5S	HFAAOHKNTOJTBC-QGZVFWFLSA-N	450.554				lincs	LSM-41458;	;formula	C21H30N4O5S
chebi:105645				N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(phenylthio)acetamide		309.410	C13H15N3O2S2	CCOCC1=NN=C(S1)NC(=O)CSC2=CC=CC=C2	CEAQUIJPGSBKQW-UHFFFAOYSA-N	InChI=1S/C13H15N3O2S2/c1-2-18-8-12-15-16-13(20-12)14-11(17)9-19-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16,17)				lincs	LSM-17008;	;formula	C13H15N3O2S2
chebi:103232				(2R,3S,4S)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-yl-1-azetidinecarboxamide		InChI=1S/C23H29N3O2/c1-16(2)25-23(28)26-20(14-24)22(21(26)15-27)19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h10-13,16-17,20-22,27H,3-7,15H2,1-2H3,(H,25,28)/t20-,21+,22-/m0/s1	C23H29N3O2	CC(C)NC(=O)N1[C@@H]([C@H]([C@@H]1C#N)C2=CC=C(C=C2)C#CC3CCCCC3)CO	FHQNTJUBGIRGFL-BDTNDASRSA-N	379.496				lincs	LSM-14576;	;formula	C23H29N3O2
chebi:85253				N-(icosanoyl)ethanolamine		eicosanoyl ethanolamide	C22H45NO2	InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h24H,2-21H2,1H3,(H,23,25)	N-(eicosanoyl)ethanolamine	AUJVQJHODMISJP-UHFFFAOYSA-N	N-arachidoylethanolamine	CCCCCCCCCCCCCCCCCCCC(=O)NCCO	N-icosanoylethanolamine	N-arachidoyl ethanolamine	N-(2-hydroxyethyl)icosanamide	N-eicosanoylethanolamine	355.59820	N-eicosanoyl-ethanolamine	eicosanoyl-EA	N-eicosanoyl ethanolamine		chebi:15897	chebi:85283		lipid_maps_instance	LMFA08040038;	;reaxys	8359895;	;formula	C22H45NO2;	;pmid	10328555	18227059
chebi:89230				DG(18:1(9Z)/18:1(11Z)/0:0)		Diacylglycerol(18:1w9/18:1w7)	Diacylglycerol	DG(18:1n9/18:1n7)	Diglyceride	InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,37,40H,3-13,15,18,20-36H2,1-2H3/b16-14-,19-17-/t37-/m0/s1	Diacylglycerol(18:1/18:1)	DAG(18:1/18:1)	O(C[C@](CO)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])C(CCCCCCC/C=C\\CCCCCCCC)=O	620.987	DAG(18:1w9/18:1w7)	C39H72O5	Diacylglycerol(36:2)	DG(36:2)	DG(18:1/18:1)	(2S)-1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (11Z)-octadec-11-enoate	DG(18:1w9/18:1w7)	DAG(36:2)	Diacylglycerol(18:1n9/18:1n7)	1-Oleoyl-2-vaccenoyl-sn-glycerol	REOLZUSWSABFNR-ZLQCVYQCSA-N	DAG(18:1n9/18:1n7)		chebi:18035		hmdb	HMDB07217;	;pmid	20671299;	;formula	C39H72O5
chebi:18845				1'-glycosyl-L-tryptophan		1'-glycosyl-L-tryptophans	1'-glycosyl-L-tryptophan		chebi:35269		formula	
chebi:91138				5(S),15(R)-DiHETE		InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,14-10+,15-11+/t18-,19-/m1/s1	336.466	C20H32O4	C(CCC[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@@H](CCCCC)O)O)(O)=O	(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosatetraenoic acid	5S,15R-diHETE	UXGXCGPWGSUMNI-YLMOWEDUSA-N	(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoic acid	5S,15R-dihydroxy-6E,8Z,11Z,13E-eicosatetraenoic acid		chebi:72868		lipid_maps_instance	LMFA03060096;	;pmid	22068350	19752399;	;formula	C20H32O4;	;reaxys	20544168
chebi:7437				NIK250		WKCXIRURXIDOND-UHFFFAOYSA-N	InChI=1S/C26H27N3O4S2/c1-16-21(25(30)32-14-19-4-8-27-9-5-19)23(24-18(3)34-12-13-35-24)22(17(2)29-16)26(31)33-15-20-6-10-28-11-7-20/h4-11,23,29H,12-15H2,1-3H3	509.643	CC1=C(C(C2=C(C)SCCS2)C(C(=O)OCc2ccncc2)=C(C)N1)C(=O)OCc1ccncc1	C26H27N3O4S2	NIK250				kegg	C11212;	;formula	C26H27N3O4S2
chebi:30167				boride(3-)		boride	B	10.81100	[B-3]	QXUAMGWCVYZOLV-UHFFFAOYSA-N	InChI=1S/B/q-3	B(3-)	boride(3-)		chebi:33610		formula	B
chebi:105427				1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine		InChI=1S/C19H24N2O5S/c1-24-17-7-5-4-6-16(17)20-10-12-21(13-11-20)27(22,23)15-8-9-18(25-2)19(14-15)26-3/h4-9,14H,10-13H2,1-3H3	392.471	C19H24N2O5S	XCDLYQVKMRQWLX-UHFFFAOYSA-N	COC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC=CC=C3OC)OC				lincs	LSM-16790;	;formula	C19H24N2O5S
chebi:124318				N-[[(2R,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylmethanesulfonamide		427.560	InChI=1S/C20H33N3O5S/c1-14-11-23(15(2)13-24)20(25)10-16-9-17(21(3)4)7-8-18(16)28-19(14)12-22(5)29(6,26)27/h7-9,14-15,19,24H,10-13H2,1-6H3/t14-,15-,19-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	GJNVPSGZCJMKRU-DOXZYTNZSA-N	C20H33N3O5S		chebi:23665		lincs	LSM-35760;	;formula	C20H33N3O5S
chebi:97468				2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide		C29H38N4O6S	CJRLOTNMWBMMLN-PMWMKWCKSA-N	InChI=1S/C29H38N4O6S/c1-32-24-7-6-21(17-27(34)30-9-3-10-33-11-13-37-14-12-33)39-26(24)19-38-25-8-5-20(16-23(25)29(32)36)31-28(35)18-22-4-2-15-40-22/h2,4-5,8,15-16,21,24,26H,3,6-7,9-14,17-19H2,1H3,(H,30,34)(H,31,35)/t21-,24-,26+/m0/s1	570.702	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)NCCCN5CCOCC5				lincs	LSM-8847;	;formula	C29H38N4O6S
chebi:61269				scopolamine(1+)		C[NH+]1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1	(-)-hyoscine cation	alpha-(hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester(1+)	(-)-hyoscine(1+)	STECJAGHUSJQJN-FWXGHANASA-O	6,7-epoxytropine tropate(1+)	(-)-scopolamine(1+)	(1R,2R,4S,5S,7s,9s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane	scopolamine cation	C17H22NO4	(-)-scopolamine cation	304.36090	InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/p+1/t11-,12-,13-,14+,15-,16+/m1/s1	6-beta,7-beta-epoxy-3-alpha-tropanyl S-(-)-tropate(1+)	(1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate(1+)	hyoscine cation				reaxys	4154751;	;formula	C17H22NO4
chebi:118271				N-cyclohexyl-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		395.494	C20H33N3O5	InChI=1S/C20H33N3O5/c24-14-18-17(22-20(26)13-23-8-10-27-11-9-23)7-6-16(28-18)12-19(25)21-15-4-2-1-3-5-15/h6-7,15-18,24H,1-5,8-14H2,(H,21,25)(H,22,26)/t16-,17+,18-/m1/s1	C1CCC(CC1)NC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	DQIDKWUHVOLFRC-FGTMMUONSA-N		chebi:22475		lincs	LSM-29720;	;formula	C20H33N3O5
chebi:67374				eugenin		InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3	COc1cc(O)c2c(c1)oc(C)cc2=O	5-Hydroxy-7-methoxy-2-methylchromone	206.19470	5-hydroxy-7-methoxy-2-methylchromen-4-one	5-hydroxy-7-methoxy-2-methyl-4H-1-benzopyran-4-one	5-hydroxy-7-methoxy-2-methyl-4H-chromen-4-one	C11H10O4	SUTUBQHKZRNZRA-UHFFFAOYSA-N		chebi:35618		wikipedia	Eugenin;	;kegg	C20210;	;hmdb	HMDB36627;	;formula	C11H10O4;	;cas	480-34-2;	;pmid	14526918	21542597	19405508;	;reaxys	170143
chebi:78805				(13Z)-octadecen-1-ol		C18H36O	(13Z)-octadec-13-en-1-ol	CCCC\\C=C/CCCCCCCCCCCCO	XHJRPRSNHKNGLW-WAYWQWQTSA-N	InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h5-6,19H,2-4,7-18H2,1H3/b6-5-	268.47780		chebi:77396		cas	69820-27-5;	;reaxys	2087321;	;formula	C18H36O;	;lipid_maps_instance	LMFA05000212
chebi:38725				mevinphos		224.14828	C7H13O6P	1-Methoxycarbonyl-1-propen-2-yl dimethyl phosphate	O,O-Dimethyl O-(1-methyl-2-carboxyvinyl) phosphate	GEPDYQSQVLXLEU-UHFFFAOYSA-N	InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3	Methyl 3-hydroxycrotonate dimethyl phosphate ester	Methyl 3-((dimethoxyphosphinyl)oxy)-2-butenoate	COC(=O)C=C(C)OP(=O)(OC)OC	Phosdrin	methyl 3-[(dimethoxyphosphoryl)oxy]but-2-enoate	2-Methoxycarbonyl-1-methylvinyl dimethyl phosphate				cas	7786-34-7;	;beilstein	1793349;	;kegg	C18688;	;formula	C7H13O6P
chebi:130596				1-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)urea		InChI=1S/C31H43FN4O4/c1-21-17-36(22(2)20-37)30(38)16-24-15-27(34-31(39)33-26-11-9-25(32)10-12-26)13-14-28(24)40-29(21)19-35(3)18-23-7-5-4-6-8-23/h9-15,21-23,29,37H,4-8,16-20H2,1-3H3,(H2,33,34,39)/t21-,22-,29-/m0/s1	VLABVJXETLVVIO-SYZUXVNWSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	554.697	C31H43FN4O4				lincs	LSM-42145;	;formula	C31H43FN4O4
chebi:58174				but-1-ene-1,2,4-tricarboxylate		but-1-ene-1,2,4-tricarboxylate trianion	BJYPZFUWWJSAKC-ARJAWSKDSA-K	cis-homoaconitate(3-)	InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3-	C7H5O6	cis-homoaconitate trianion	185.11100	[O-]C(=O)CC\\C(=C\\C([O-])=O)C([O-])=O	cis-homoaconitate	(1Z)-but-1-ene-1,2,4-tricarboxylate		chebi:27092		formula	C7H5O6
chebi:82845				UDP-2,3-bis[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine		UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine	UDP-2,3-bis(3-hydroxymyristoyl)glucosamine	uridine 5'-(3-{2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-alpha-D-glucopyranosyl} dihydrogen diphosphate)	1018.02710	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC	InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1	C43H77N3O20P2	UDP-2,3-bis[(3R)-3-hydroxymyristoyl]-alpha-D-glucosamine	KOJCFMYSTWNMQW-RUAJDYCTSA-N		chebi:35262		pmid	17360522	19655786;	;formula	C43H77N3O20P2;	;metacyc	OH-MYRISTOYL
chebi:128064				1,3-benzodioxol-5-yl-[(8R,9S,10S)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		UELXIDKHDZHDNE-KDDRXCPHSA-N	C27H30N2O5	462.539	C[C@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O	InChI=1S/C27H30N2O5/c1-18(31)4-5-19-6-8-20(9-7-19)26-22-15-28(12-2-3-13-29(22)23(26)16-30)27(32)21-10-11-24-25(14-21)34-17-33-24/h6-11,14,18,22-23,26,30-31H,2-3,12-13,15-17H2,1H3/t18-,22+,23-,26+/m1/s1				lincs	LSM-39620;	;formula	C27H30N2O5
chebi:90986				(20S,24S)-dihydroxyvitamin D3		VKWNWFUXGYTMCJ-CQKDPTPJSA-N	C27H44O3	InChI=1S/C27H44O3/c1-18(2)24(29)14-16-27(5,30)25-13-12-23-20(7-6-15-26(23,25)4)9-10-21-17-22(28)11-8-19(21)3/h9-10,18,22-25,28-30H,3,6-8,11-17H2,1-2,4-5H3/b20-9+,21-10-/t22-,23-,24-,25-,26-,27-/m0/s1	C1[C@]2([C@](/C(=C/C=C/3\\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC[C@@H](C(C)C)O)O)[H])[H])C	416.637	20S,24S(OH)2D3	(3S,5Z,7E,24S)-9,10-secocholesta-5,7,10-triene-3,20,24-triol	20S,24S-dihydroxycholecalciferol				pmid	25727742	26367019;	;formula	C27H44O3
chebi:21565				N-acetyl-L-valine		IHYJTAOFMMMOPX-LURJTMIESA-N	N-Acetylvaline	N-acetyl-L-valine	(2S)-2-acetamido-3-methylbutanoic acid	C7H13NO3	O=C(O)[C@@H](NC(=O)C)C(C)C	159.183	InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/t6-/m0/s1		chebi:21545		cas	96-81-1;	;reaxys	1723837;	;formula	C7H13NO3
chebi:84551				2-demethylmenaquinol-12		InChI=1S/C70H104O2/c1-54(2)27-16-28-55(3)29-17-30-56(4)31-18-32-57(5)33-19-34-58(6)35-20-36-59(7)37-21-38-60(8)39-22-40-61(9)41-23-42-62(10)43-24-44-63(11)45-25-46-64(12)47-26-48-65(13)51-52-66-53-69(71)67-49-14-15-50-68(67)70(66)72/h14-15,27,29,31,33,35,37,39,41,43,45,47,49-51,53,71-72H,16-26,28,30,32,34,36,38,40,42,44,46,48,52H2,1-13H3/b55-29+,56-31+,57-33+,58-35+,59-37+,60-39+,61-41+,62-43+,63-45+,64-47+,65-51+	C70H104O2	2-demethylmenaquinol-12	demethylmenaquinol-12	2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-yl]naphthalene-1,4-diol	DMKH2-12	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(O)c2ccccc2c1O	977.57360	NKCMHMXWLADGOV-RVHIBIGXSA-N		chebi:55437		pmid	7022156;	;formula	C70H104O2
chebi:120968				4-methylbenzenesulfonic acid [4-(3-amino-2-cyano-3-oxoprop-1-enyl)-2-methoxyphenyl] ester		372.397	NUZCZZRTNXONGS-UHFFFAOYSA-N	C18H16N2O5S	CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)C=C(C#N)C(=O)N)OC	InChI=1S/C18H16N2O5S/c1-12-3-6-15(7-4-12)26(22,23)25-16-8-5-13(10-17(16)24-2)9-14(11-19)18(20)21/h3-10H,1-2H3,(H2,20,21)		chebi:23247		lincs	LSM-32411;	;formula	C18H16N2O5S
chebi:106728				(5S,6R,9R)-N-(3-chlorophenyl)-14-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC(=CC=C4)Cl	C30H37ClN6O6	InChI=1S/C30H37ClN6O6/c1-17-14-37(30(40)33-22-9-7-8-21(31)12-22)18(2)16-42-25-13-23(32-29(39)34-27-19(3)35-43-20(27)4)10-11-24(25)28(38)36(5)15-26(17)41-6/h7-13,17-18,26H,14-16H2,1-6H3,(H,33,40)(H2,32,34,39)/t17-,18-,26-/m1/s1	CUIFKVZJUKDGLK-UYPAYLBCSA-N	613.105		chebi:24995		lincs	LSM-18084;	;formula	C30H37ClN6O6
chebi:81552				bacteriochlorophyllide c		C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1C)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6*)=O)C(=C4C)C*)C(=C2C)C(O)C	C32H30MgN4O4R2	558.911				pmid	15090495;	;formula	C32H30MgN4O4R2;	;metacyc	CPD-18867
chebi:98389				2-[(1R,3S,4aR,9aS)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide		CCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCCC4	InChI=1S/C24H35N3O5/c1-2-10-25-22(29)13-17-12-19-18-11-16(27-24(30)26-15-6-4-3-5-7-15)8-9-20(18)32-23(19)21(14-28)31-17/h8-9,11,15,17,19,21,23,28H,2-7,10,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,19+,21+,23-/m0/s1	C24H35N3O5	445.553	ALHQUDNRSCILRO-GBPFJNKXSA-N				lincs	LSM-9768;	;formula	C24H35N3O5
chebi:123640				1-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		582.775	SIHQACFNVCTPOW-PDTFHCFTSA-N	InChI=1S/C33H50N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h7-9,13-16,18,23-26,31,38H,10-12,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25-,26+,31-/m0/s1	C33H50N4O5	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3		chebi:24995		lincs	LSM-35082;	;formula	C33H50N4O5
chebi:120208				N-[(4-fluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C22H25FN2O6S/c1-30-17-3-2-4-19(11-17)32(28,29)25-20-10-9-18(31-21(20)14-26)12-22(27)24-13-15-5-7-16(23)8-6-15/h2-11,18,20-21,25-26H,12-14H2,1H3,(H,24,27)/t18-,20-,21-/m0/s1	COC1=CC(=CC=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC=C(C=C3)F	464.509	RCCDRCNDPSXTFI-JBACZVJFSA-N	C22H25FN2O6S		chebi:35358		lincs	LSM-31651;	;formula	C22H25FN2O6S
chebi:104155				N-(1-adamantyl)-5-hydroxy-3-pyridinecarboxamide		C16H20N2O2	WFNXVOCHFYIBDP-UHFFFAOYSA-N	InChI=1S/C16H20N2O2/c19-14-4-13(8-17-9-14)15(20)18-16-5-10-1-11(6-16)3-12(2-10)7-16/h4,8-12,19H,1-3,5-7H2,(H,18,20)	272.343	C1C2CC3(CC1CC(C3)C2)NC(=O)C4=CC(=CN=C4)O		chebi:25529		lincs	LSM-15514;	;formula	C16H20N2O2
chebi:15963		chebi:8841	chebi:21074	chebi:4230	chebi:57591	chebi:15043	chebi:27854	chebi:26552		D-ribitol		D-ribitol	meso-ribitol	D-Adonitol	OC[C@H](O)[C@H](O)[C@H](O)CO	D-Ribitol	152.14578	Adonitol	HEBKCHPVOIAQTA-ZXFHETKHSA-N	L-ribitol	C5H12O5	InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-	Ribitol		chebi:48505		wikipedia	Ribitol;	;beilstein	1720524;	;kegg	C00474;	;hmdb	HMDB00508;	;gmelin	82894;	;formula	C5H12O5;	;cas	488-81-3;	;reaxys	1720524;	;pmid	15234337	16901854	23564164	16664320	17979222	17336832;	;knapsack	C00001171;	;metacyc	RIBITOL
chebi:100843				LSM-12217		InChI=1S/C25H28FN3O3/c26-17-8-6-15(7-9-17)12-27-24(31)22-19(14-30)20-13-29-21(23(22)28-20)11-10-18(25(29)32)16-4-2-1-3-5-16/h4,6-11,19-20,22-23,28,30H,1-3,5,12-14H2,(H,27,31)/t19-,20-,22+,23+/m1/s1	NDSDOOPKNRYURC-SCPDWHHUSA-N	437.507	C1CCC(=CC1)C2=CC=C3[C@H]4[C@H]([C@@H]([C@H](N4)CN3C2=O)CO)C(=O)NCC5=CC=C(C=C5)F	C25H28FN3O3				lincs	LSM-12217;	;formula	C25H28FN3O3
chebi:102052				LSM-13412		InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-19-18(28-4)9-8-16(30-19)10-11-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16-,18+,19+/m0/s1	C[C@H]1C(=O)N(C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	415.484	LYYREMJMDQKNES-IAAVTCLWSA-N	C22H29N3O5		chebi:24995		lincs	LSM-13412;	;formula	C22H29N3O5
chebi:73467				4-DAMP(1+)		N,N-dimethyl-4-(diphenylacetoxy)piperidinium	InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1	4-Diphenylacetoxy-1,1-dimethylpiperidinium	324.43660	HYJRTXSYDAFGJK-UHFFFAOYSA-N	C21H26NO2	C[N+]1(C)CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1	4-(2,2-diphenylacetoxy)-1,1-dimethylpiperidinium	4-DAMP		chebi:35267		cas	81405-11-0;	;reaxys	3686582;	;formula	C21H26NO2
chebi:114865				6-chloro-2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-piperidinyl]-1H-benzimidazole		InChI=1S/C20H20ClN3O4S/c21-14-1-3-16-17(11-14)23-20(22-16)13-5-7-24(8-6-13)29(25,26)15-2-4-18-19(12-15)28-10-9-27-18/h1-4,11-13H,5-10H2,(H,22,23)	C20H20ClN3O4S	PTAVAGHPTJSPBH-UHFFFAOYSA-N	433.910	C1CN(CCC1C2=NC3=C(N2)C=C(C=C3)Cl)S(=O)(=O)C4=CC5=C(C=C4)OCCO5				lincs	LSM-26327;	;formula	C20H20ClN3O4S
chebi:48696				2-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]propan-2-ol		InChI=1S/C17H28O/c1-12-6-11-15(16(12,2)3)13-7-9-14(10-8-13)17(4,5)18/h6-7,14-15,18H,8-11H2,1-5H3	YDECBIMWSQLJGP-UHFFFAOYSA-N	CC1=CCC(C2=CCC(CC2)C(C)(C)O)C1(C)C	2-[4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]propan-2-ol	248.40362	2-[4-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-propan-2-ol	C17H28O		chebi:48836	chebi:26878		patent	EP1849759;	;formula	C17H28O
chebi:104790				N-[(3S,9R,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		IDICBOGPMQOFGC-UJFVLINRSA-N	InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26+,32+/m1/s1	C35H44N4O6	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4	616.748		chebi:24995		lincs	LSM-16153;	;formula	C35H44N4O6
chebi:26228				precorrin		precorrins		chebi:33913		
chebi:125376				(2S,3S,4S,5R)-6-[4-(2-aminoethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid		InChI=1S/C14H19NO8/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)/t9-,10-,11+,12-,14?/m0/s1	C14H19NO8	C1=CC(=C(C=C1CCN)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O	329.303	CQASRCDNLNMIJY-ZAOAHOKWSA-N				lincs	LSM-36858;	;formula	C14H19NO8
chebi:70039				Cytosporin D		(1aS,2R,4aS,7S,8aR)-3-[(1E)-1-Hepten-1-yl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH,6H-oxireno[e]chromene-2,7-diol	BAJVQMTZYHWAMD-UDIPEWIUSA-N	[H][C@@]12O[C@@]11C[C@H](O)C(C)(C)O[C@@]1([H])C(CO)=C([C@H]2O)\\C=C\\CCCCC	338.43850	InChI=1S/C19H30O5/c1-4-5-6-7-8-9-12-13(11-20)16-19(17(24-19)15(12)22)10-14(21)18(2,3)23-16/h8-9,14-17,20-22H,4-7,10-11H2,1-3H3/b9-8+/t14-,15+,16-,17-,19+/m0/s1	C19H30O5				pmid	21302965;	;formula	C19H30O5
chebi:68986				luteolin-4'-O-beta-D-glucopyranoside		448.37690	4-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl beta-D-glucopyranoside	C21H20O11	InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1	UHNXUSWGOJMEFO-QNDFHXLGSA-N	OC[C@H]1O[C@@H](Oc2ccc(cc2O)-c2cc(=O)c3c(O)cc(O)cc3o2)[C@H](O)[C@@H](O)[C@@H]1O	5,7,3'-trihydroxyflavone 4'-O-beta-D-glucopyranoside		chebi:22798		pmid	22014168;	;formula	C21H20O11;	;reaxys	65285
chebi:5635				helenalin		Helenalin A	ZVLOPMNVFLSSAA-XEPQRQSNSA-N	InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1	C15H18O4	6alpha,8beta-dihydroxy-4-oxoambrosa-2,11(13)-dien-12-oic acid 12,8-lactone	C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@@]2(C)[C@H]1C=CC2=O	(3aS)-3,3aalpha,4alpha,4a,7aalpha,8,9,9aalpha-octahydro-4-hydroxy-4abeta,8alpha-dimethyl-3-methyleneazuleno(6,5-b)-furan-2,5-dione	262.30100	(3aS,4S,4aR,7aR,8R,9aR)-4-hydroxy-4a,8-dimethyl-3-methylidene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione		chebi:3992	chebi:37581	chebi:35681	chebi:37667		kegg	C09473;	;formula	C15H18O4;	;cas	6754-13-8;	;pmid	20175984	23727063	24044884	23123298	21669190	22784363;	;knapsack	C00003298;	;reaxys	28081
chebi:66474				15alpha-hydroperoxy-guaia-1(10),11-diene		[H][C@@]12C[C@@H](CCC(COO)=C1CC[C@@H]2C)C(C)=C	InChI=1S/C15H24O2/c1-10(2)12-5-6-13(9-17-16)14-7-4-11(3)15(14)8-12/h11-12,15-16H,1,4-9H2,2-3H3/t11-,12+,15-/m0/s1	OYLVRNLKRWKWJA-ZOWXZIJZSA-N	236.34990	C15H24O2	[(1S,7R,8aS)-1-methyl-7-(prop-1-en-2-yl)-1,2,3,5,6,7,8,8a-octahydroazulen-4-yl]methyl hydroperoxide				pmid	15577255;	;formula	C15H24O2;	;reaxys	9928305
chebi:127297				[(1S)-1'-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-pyridin-4-ylmethanone		MGDQFVBQSWCYMZ-XMMPIXPASA-N	C28H34N4O3	474.596	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)CC5CC5)C(=O)C6=CC=NC=C6)CO	InChI=1S/C28H34N4O3/c1-30-23-15-21(35-2)5-6-22(23)25-26(30)24(17-33)32(27(34)20-7-11-29-12-8-20)18-28(25)9-13-31(14-10-28)16-19-3-4-19/h5-8,11-12,15,19,24,33H,3-4,9-10,13-14,16-18H2,1-2H3/t24-/m1/s1				lincs	LSM-38857;	;formula	C28H34N4O3
chebi:85746				triacylglycerol 55:4		TAG(55:4)	C58H104O6	[*]C(=O)OCC(COC([*])=O)OC([*])=O	897.4428	TG(55:4)		chebi:17855		formula	C58H104O6
chebi:99785				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]methanesulfonamide		InChI=1S/C20H29N3O6S/c1-22-5-7-23(8-6-22)19(25)11-14-10-16-15-9-13(21-30(2,26)27)3-4-17(15)29-20(16)18(12-24)28-14/h3-4,9,14,16,18,20-21,24H,5-8,10-12H2,1-2H3/t14-,16-,18+,20+/m0/s1	439.528	C20H29N3O6S	CN1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C	LHGLZDQGJZRLBC-LBLLVPRASA-N		chebi:35358		lincs	LSM-11164;	;formula	C20H29N3O6S
chebi:48290				(R)-2-O-sulfolactic acid		C[C@@H](OS(O)(=O)=O)C(O)=O	CSRZVBCXQYEYKY-UWTATZPHSA-N	170.14214	C3H6O6S	InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/t2-/m1/s1	(2R)-2-(sulfooxy)propanoic acid		chebi:48289		kegg	C17205;	;formula	C3H6O6S
chebi:123074				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		InChI=1S/C18H26N2O7S/c1-25-6-5-19-17(22)9-12-8-14-13-7-11(20-28(2,23)24)3-4-15(13)27-18(14)16(10-21)26-12/h3-4,7,12,14,16,18,20-21H,5-6,8-10H2,1-2H3,(H,19,22)/t12-,14+,16-,18-/m0/s1	C18H26N2O7S	NJJKNLQQLZQTIZ-QUCGAITQSA-N	COCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	414.475		chebi:35358		lincs	LSM-34517;	;formula	C18H26N2O7S
chebi:69858				Cosmosporaside D, (rel)-		CCCCCCCCCC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H](C[C@H](OC(C)=O)C(\\C)=C\\CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO)[C@](C)(O)CCC=C(C)C	794.96350	InChI=1S/C39H70O16/c1-7-8-9-10-11-12-13-16-32(46)55-37-35(49)34(48)30(23-42)53-38(37)54-31(39(6,50)18-14-15-24(2)3)20-29(52-26(5)43)25(4)17-19-51-36(28(45)22-41)33(47)27(44)21-40/h15,17,27-31,33-38,40-42,44-45,47-50H,7-14,16,18-23H2,1-6H3/b25-17+/t27-,28-,29+,30-,31+,33-,34-,35+,36-,37+,38+,39-/m1/s1	rel-3-O-{(2E,4S,6S,7R)-4-Acetoxy-6-[(2-O-decanoyl-beta-D-mannopyranosyl)oxy]-7-hydroxy-3,7,11-trimethyl-2,10-dodecadien-1-yl}-D-mannitol	C39H70O16	BSSOMGPJSAMOKC-KGRYAQPZSA-N				pmid	21682264;	;formula	C39H70O16
chebi:82294				2,2-Bis(bromomethyl)propane-1,3-diol		CHUGKEQJSLOLHL-UHFFFAOYSA-N	C5H10Br2O2	OCC(CO)(CBr)CBr	261.94000	Pentaerythritol dibromide	InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2		chebi:15734		cas	3296-90-0;	;kegg	C19199;	;formula	C5H10Br2O2
chebi:16668		chebi:14429	chebi:5839	chebi:24760		hypotaurine		NCCS(O)=O	InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)	109.14852	2-Aminoethanesulfinic acid	Hypotaurine	VVIUBCNYACGLLV-UHFFFAOYSA-N	2-aminoethanesulfinic acid	C2H7NO2S		chebi:37794		wikipedia	Hypotaurine;	;kegg	C00519;	;hmdb	HMDB00965;	;formula	C2H7NO2S;	;cas	300-84-5;	;pmid	22735334;	;metacyc	HYPOTAURINE;	;reaxys	1743127
chebi:100407				2-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(phenylmethyl)-1-triazolyl]ethyl]-3-oxanyl]benzenesulfonamide		INJNPRWYOQJIJD-CEMLEFRQSA-N	C1C[C@H]([C@H](O[C@H]1CCN2C=C(N=N2)CC3=CC=CC=C3)CO)NS(=O)(=O)C4=CC=CC=C4F	InChI=1S/C23H27FN4O4S/c24-20-8-4-5-9-23(20)33(30,31)26-21-11-10-19(32-22(21)16-29)12-13-28-15-18(25-27-28)14-17-6-2-1-3-7-17/h1-9,15,19,21-22,26,29H,10-14,16H2/t19-,21-,22-/m1/s1	C23H27FN4O4S	474.550				lincs	LSM-11782;	;formula	C23H27FN4O4S
chebi:101534				2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		InChI=1S/C24H35N3O5/c1-27(2)13-23(30)26-16-8-9-20-18(10-16)19-11-17(31-21(14-28)24(19)32-20)12-22(29)25-15-6-4-3-5-7-15/h8-10,15,17,19,21,24,28H,3-7,11-14H2,1-2H3,(H,25,29)(H,26,30)/t17-,19+,21+,24-/m1/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NC4CCCCC4	C24H35N3O5	445.553	KRQAAGOFZVBHDO-OFYLTFBOSA-N		chebi:22475		lincs	LSM-12897;	;formula	C24H35N3O5
chebi:7018				mulberrofuran C		WTGKDESIYCVAOP-UNTHUGQZSA-N	Mulberrofuran C	InChI=1S/C34H28O9/c1-16-8-24(22-6-4-19(35)13-26(22)38)32(34(42)23-7-5-20(36)14-27(23)39)25(9-16)33-28(40)10-18(11-29(33)41)30-12-17-2-3-21(37)15-31(17)43-30/h2-7,9-15,24-25,32,35-41H,8H2,1H3/t24-,25+,32-/m0/s1	580.582	CC1=C[C@H]([C@H]([C@@H](C1)c1ccc(O)cc1O)C(=O)c1ccc(O)cc1O)c1c(O)cc(cc1O)-c1cc2ccc(O)cc2o1	C34H28O9				cas	77996-04-4;	;kegg	C08928;	;knapsack	C00002405;	;formula	C34H28O9
chebi:102002				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C28H34N2O7	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	FSAONXZLMNAVLZ-YSDDDFLKSA-N	510.580	InChI=1S/C28H34N2O7/c1-34-23-5-3-2-4-18(23)15-29-26(32)14-20-13-22-21-12-19(30-28(33)17-8-10-35-11-9-17)6-7-24(21)37-27(22)25(16-31)36-20/h2-7,12,17,20,22,25,27,31H,8-11,13-16H2,1H3,(H,29,32)(H,30,33)/t20-,22-,25-,27+/m0/s1				lincs	LSM-13363;	;formula	C28H34N2O7
chebi:29154		chebi:6287	chebi:13155		Pro-tRNA(Pro)		RC5H8NO	L-Prolyl-tRNA(Pro)	Pro-tRNA(Pro)		chebi:2651		kegg	C02702;	;formula	RC5H8NO
chebi:24072				fluorobenzoyl-CoA				chebi:22736	chebi:62048		formula	
chebi:109152				N-(2-furanylmethyl)-3-[3-[(4-methoxyphenyl)methyl]-2-imidazo[4,5-b]pyridinyl]propanamide		InChI=1S/C22H22N4O3/c1-28-17-8-6-16(7-9-17)15-26-20(25-19-5-2-12-23-22(19)26)10-11-21(27)24-14-18-4-3-13-29-18/h2-9,12-13H,10-11,14-15H2,1H3,(H,24,27)	390.436	C22H22N4O3	COC1=CC=C(C=C1)CN2C(=NC3=C2N=CC=C3)CCC(=O)NCC4=CC=CO4	YLWMKFSHPQVQLE-UHFFFAOYSA-N				lincs	LSM-20549;	;formula	C22H22N4O3
chebi:15938		chebi:26231	chebi:14880	chebi:8385		pregnan-21-ol		pregnan-21-ol	C21H36O	[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](CCO)CC[C@@]21[H]	5-beta-Pregnan-21-ol	304.50994	DBMUNIJZUYVPCQ-XFNFOBRPSA-N	InChI=1S/C21H36O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h15-19,22H,3-14H2,1-2H3/t15?,16-,17+,18+,19+,20+,21-/m1/s1	Pregnan-21-ol				kegg	C00892;	;formula	C21H36O
chebi:45967				(2-O,3-ethane-1,2-diyl-5-O-phosphonoarabinofuranosyl)thymine		C12H17N2O9P	GYCSZLSGLYHOGR-FWSPBBIJSA-N	364.24522	[(3aR,4R,6R,6aS)-3a-hydroxy-6-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)hexahydrofuro[3,4-b]furan-4-yl]methyl dihydrogen phosphate	[H]O[C@@]12C([H])([H])C([H])([H])O[C@]1([H])[C@@]([H])(O[C@]2([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])c(c(=O)n([H])c1=O)C([H])([H])[H]	InChI=1S/C12H17N2O9P/c1-6-4-14(11(16)13-9(6)15)10-8-12(17,2-3-21-8)7(23-10)5-22-24(18,19)20/h4,7-8,10,17H,2-3,5H2,1H3,(H,13,15,16)(H2,18,19,20)/t7-,8-,10-,12-/m1/s1				pdbechem	TLC;	;formula	C12H17N2O9P
chebi:28543		chebi:10257	chebi:22400		alpha-D-lyxose		alpha-D-Lyxose	alpha-D-Lyx	O[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O	alpha-D-lyxopyranose	SRBFZHDQGSBBOR-STGXQOJASA-N	150.12990	InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5+/m1/s1	C5H10O5		chebi:82838		pdbechem	LDY;	;kegg	C02204;	;formula	C5H10O5;	;cas	608-46-8;	;reaxys	1280758;	;pmid	16189565
chebi:67404				Gusanlungionoside A		(6S,9R)-3-oxo-alpha-ionyl-9-O-alpha-L-rhamnopyranosyl-(1''->2')-beta-D-glucopyranoside	HNFRYUMXAKNBBJ-AHXVQEEHSA-N	InChI=1S/C25H40O11/c1-11-8-14(27)9-25(4,5)15(11)7-6-12(2)33-24-22(20(31)18(29)16(10-26)35-24)36-23-21(32)19(30)17(28)13(3)34-23/h6-8,12-13,15-24,26,28-32H,9-10H2,1-5H3/b7-6+/t12-,13+,15-,16-,17+,18-,19-,20+,21-,22-,23+,24-/m1/s1	516.57850	[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](C)\\C=C\\[C@]1([H])C(C)=CC(=O)CC1(C)C	C25H40O11				pmid	21500777;	;formula	C25H40O11
chebi:76023		chebi:88013		thioflavine T		2-(4-(Dimethylamino)phenyl)-3,6-dimethylbenzothiazolium chloride	Thioflavin T	C17H19ClN2S	C.I. 49005	318.866	ThT	C.I. Basic Yellow 1	2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium chloride	C=1(C=2C=CC(N(C)C)=CC2)SC=3C=C(C)C=CC3[N+]1C.[Cl-]	JADVWWSKYZXRGX-UHFFFAOYSA-M	InChI=1S/C17H19N2S.ClH/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3;/h5-11H,1-4H3;1H/q+1;/p-1	basic yellow 1				wikipedia	Thioflavin_T;	;formula	318.866	C17H19ClN2S;	;cas	2390-54-7;	;patent	WO2006006172	WO2007011834;	;pmid	23454128	23807235	23458420	23844566	23069995	23517370	23215453	23479447	26087242	23662608	23909872	23747341	25483916	24002823	23903702	22976818	25794693	23151310	23934820	25712665;	;reaxys	3922452
chebi:121019				2-(2-hydroxyethylamino)-3-(4-methoxyanilino)naphthalene-1,4-dione		BNCMEAGMMYNBAL-UHFFFAOYSA-N	COC1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)NCCO	338.358	InChI=1S/C19H18N2O4/c1-25-13-8-6-12(7-9-13)21-17-16(20-10-11-22)18(23)14-4-2-3-5-15(14)19(17)24/h2-9,20-22H,10-11H2,1H3	C19H18N2O4		chebi:132142		lincs	LSM-32462;	;formula	C19H18N2O4
chebi:18113		chebi:20968	chebi:4147	chebi:12945		D-galactosyl-(1->3)-N-acetyl-beta-D-galactosamine		HMQPEDMEOBLSQB-LSHHYBMRSA-N	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2-acetamido-2-deoxy-3-O-D-galactopyranosyl-beta-D-galactopyranose	C14H25NO11	D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose	InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14?/m1/s1	D-Galactosyl-3-N-acetyl-beta-D-galactosamine	383.34844				kegg	C04610;	;formula	C14H25NO11
chebi:102899				2-[(2S,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CC(=O)OC	InChI=1S/C23H25FN2O7S/c1-26-19-9-6-16(12-22(27)31-2)33-21(19)13-32-20-10-5-15(11-18(20)23(26)28)25-34(29,30)17-7-3-14(24)4-8-17/h3-5,7-8,10-11,16,19,21,25H,6,9,12-13H2,1-2H3/t16-,19+,21+/m0/s1	QOIMCQVGUSYUFV-LDQXTDLNSA-N	C23H25FN2O7S	492.519		chebi:35358		lincs	LSM-14245;	;formula	C23H25FN2O7S
chebi:122478				N-cyclohexyl-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[(4-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		417.499	C22H31N3O5	KHPOILJWMXIQKX-HSALFYBXSA-N	COC1=CC=C(C=C1)NC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3CCCCC3	InChI=1S/C22H31N3O5/c1-29-17-9-7-16(8-10-17)24-22(28)25-19-12-11-18(30-20(19)14-26)13-21(27)23-15-5-3-2-4-6-15/h7-12,15,18-20,26H,2-6,13-14H2,1H3,(H,23,27)(H2,24,25,28)/t18-,19+,20-/m1/s1				lincs	LSM-33921;	;formula	C22H31N3O5
chebi:79539				19-Norpregna-4,17(20)-dien-3-one		C\\C=C1/CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C	InChI=1S/C20H28O/c1-3-14-5-9-19-18-7-4-13-12-15(21)6-8-16(13)17(18)10-11-20(14,19)2/h3,12,16-19H,4-11H2,1-2H3/b14-3+/t16-,17+,18+,19-,20+/m0/s1	284.43570	XVMUJEVXMOHDQB-FLPRELMKSA-N	C20H28O		chebi:47788		kegg	C15016;	;formula	C20H28O
chebi:105623				3,5-dimethyl-N-[4-[(1-oxo-2-phenylethyl)amino]phenyl]benzamide		QGUBPUFQLQNLFA-UHFFFAOYSA-N	InChI=1S/C23H22N2O2/c1-16-12-17(2)14-19(13-16)23(27)25-21-10-8-20(9-11-21)24-22(26)15-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,24,26)(H,25,27)	CC1=CC(=CC(=C1)C(=O)NC2=CC=C(C=C2)NC(=O)CC3=CC=CC=C3)C	358.434	C23H22N2O2		chebi:22702		lincs	LSM-16986;	;formula	C23H22N2O2
chebi:76353				7-(trimethylsilyl)-2,6-bis[(trimethylsilyl)oxy]-7H-purine		7-(trimethylsilyl)-2,6-bis[(trimethylsilyl)oxy]-7H-purine	RQUWKIAIWSIBNW-UHFFFAOYSA-N	InChI=1S/C14H28N4O2Si3/c1-21(2,3)18-10-15-12-11(18)13(19-22(4,5)6)17-14(16-12)20-23(7,8)9/h10H,1-9H3	C[Si](C)(C)Oc1nc(O[Si](C)(C)C)c2n(cnc2n1)[Si](C)(C)C	368.65420	C14H28N4O2Si3		chebi:47988		reaxys	3006127;	;formula	C14H28N4O2Si3
chebi:113727				N-[(2R,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		C28H40N4O6S	RYGUZWJSQXSRBK-YPCDYVTLSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO	InChI=1S/C28H40N4O6S/c1-20-17-32(21(2)19-33)28(35)24-16-22(29-27(34)12-9-15-30(3)4)13-14-25(24)38-26(20)18-31(5)39(36,37)23-10-7-6-8-11-23/h6-8,10-11,13-14,16,20-21,26,33H,9,12,15,17-19H2,1-5H3,(H,29,34)/t20-,21-,26+/m1/s1	560.708		chebi:35358		lincs	LSM-25159;	;formula	C28H40N4O6S
chebi:44367				3-\{[(3R,4S,5S,6R)-7-benzyl-4,5-dihydroxy-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl\}-N-methylbenzamide S,S-dioxide		CGBDAHCDSVOMCF-FYZVQMPESA-N	[H]O[C@]1([H])[C@@]([H])(O[H])[C@]([H])(N(C([H])([H])c2c([H])c([H])c([H])c(c2[H])C(=O)N([H])C([H])([H])[H])S(=O)(=O)N(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])[C@]1([H])C([H])([H])Oc1c([H])c([H])c([H])c([H])c1[H])C([H])([H])Oc1c([H])c([H])c([H])c([H])c1[H]	C34H37N3O7S	InChI=1S/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/t30-,31-,32+,33+/m1/s1	631.73960	3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1L6-[1,2,7]THIADIAZEPAN-2-YLMETHYL)-N-METHYL-BENZAMIDE	3-{[(3R,4S,5S,6R)-7-benzyl-4,5-dihydroxy-1,1-dioxido-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl}-N-methylbenzamide		chebi:46950	chebi:22702		pdbechem	NM1;	;formula	C34H37N3O7S
chebi:59325				pneumococcal strain CSR SCS2 polysaccharide		[(->6)-beta-D-Glcp-(1->3)-alpha-AATp-(1->4)-[CHO-P-(O)-6-]-alpha-D-GalpNAc-(1->3)-beta-D-GalpNAc-(1->1)-D-ribitol-5-P-(O->)]n	1134.97980	C-polysaccharide	C40H74N5O28P2				pmid	15267227	15620671	8354290;	;formula	C40H74N5O28P2
chebi:51059				(R)-3-hydroxy-3-phenylpropionic acid		O[C@H](CC(O)=O)c1ccccc1	AYOLELPCNDVZKZ-MRVPVSSYSA-N	C9H10O3	InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1	(3R)-3-hydroxy-3-phenylpropanoic acid	166.17390		chebi:19929		beilstein	3197772;	;formula	C9H10O3
chebi:17511		chebi:1613	chebi:19947	chebi:11749		3-O-L-alanyl-1-O-phosphatidylglycerol		1-O-(3-O-L-alanylphosphatidyl)glycerol	C[C@H](N)C(=O)OCC(O)COP(O)(=O)OCC(COC([*])=O)OC([*])=O	C11H18NO11PR2	371.23450		chebi:17517		formula	C11H18NO11PR2
chebi:107635				2,3-diacetyloxybenzoic acid		InChI=1S/C11H10O6/c1-6(12)16-9-5-3-4-8(11(14)15)10(9)17-7(2)13/h3-5H,1-2H3,(H,14,15)	NYIZXMGNIUSNKL-UHFFFAOYSA-N	CC(=O)OC1=CC=CC(=C1OC(=O)C)C(=O)O	238.194	C11H10O6		chebi:33308	chebi:22723		lincs	LSM-18995;	;formula	C11H10O6
chebi:127462				(6S,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		LGHGVWYOLQGVPK-RMTZWNOUSA-N	C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CN=CC=C5	C27H29N3O3	443.538	InChI=1S/C27H29N3O3/c31-18-24-26(21-12-10-20(11-13-21)8-3-7-19-5-1-2-6-19)23-16-29(17-25(32)30(23)24)27(33)22-9-4-14-28-15-22/h4,9-15,19,23-24,26,31H,1-2,5-7,16-18H2/t23-,24+,26-/m1/s1				lincs	LSM-39020;	;formula	C27H29N3O3
chebi:8990				SN38 glucuronide		568.530	C28H28N2O11	CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc12	SN-38G	SSJQVDUAKDRWTA-CAYKMONMSA-N	SN38 glucuronide	InChI=1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/t20-,21-,22+,23-,26+,28-/m0/s1				kegg	C11376;	;formula	C28H28N2O11
chebi:88280				Sirius red F3B (acid form)		C45H32N10O21S6	C12=CC=C(C=C1C=C(C(=C2O)N=NC=3C=CC(=CC3S(O)(=O)=O)N=NC=4C=CC(=CC4)S(O)(=O)=O)S(O)(=O)=O)NC(NC=5C=C6C(=CC5)C(=C(N=NC=7C=CC(=CC7S(O)(=O)=O)N=NC=8C=CC(=CC8)S(O)(=O)=O)C(=C6)S(O)(=O)=O)O)=O	direct red 80 (acid form)	7,7'-(carbonyldiazanediyl)bis[4-hydroxy-3-({2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl}diazenyl)naphthalene-2-sulfonic acid]	IUNAENBIEJRAKZ-UHFFFAOYSA-N	direct red 80 free acid	7,7'-(Carbonyldiimino)bis(4-hydroxy-3-((2-sulfo-4-((4-sulfophenyl)azo)phenyl) azo)-2-naphthalenesulfonic acid)	Sirius red F3B free acid	InChI=1S/C45H32N10O21S6/c56-43-33-13-5-27(17-23(33)19-39(81(71,72)73)41(43)54-52-35-15-7-29(21-37(35)79(65,66)67)50-48-25-1-9-31(10-2-25)77(59,60)61)46-45(58)47-28-6-14-34-24(18-28)20-40(82(74,75)76)42(44(34)57)55-53-36-16-8-30(22-38(36)80(68,69)70)51-49-26-3-11-32(12-4-26)78(62,63)64/h1-22,56-57H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)	1241.188		chebi:36336		cas	25188-41-4;	;formula	C45H32N10O21S6
chebi:85906				(2R,3S)-2,7-dihydroxy-4'-methoxyisoflavanone		InChI=1S/C16H14O5/c1-20-11-5-2-9(3-6-11)14-15(18)12-7-4-10(17)8-13(12)21-16(14)19/h2-8,14,16-17,19H,1H3/t14-,16-/m1/s1	(2R,3S)-2,7-dihydroxy-4'-methoxyisoflavanone	C16H14O5	286.27940	PKQQPELXMZRYJY-GDBMZVCRSA-N	COc1ccc(cc1)[C@H]1[C@H](O)Oc2cc(O)ccc2C1=O	(2R,3S)-2,7-dihydroxy-3-(4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one		chebi:62734		reaxys	10563880;	;formula	C16H14O5;	;metacyc	CPD-3502
chebi:107312				2-[8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethyl-2,6-dioxo-7-purinyl]acetic acid methyl ester		397.428	C20H23N5O4	POERGFONJBBQSG-UHFFFAOYSA-N	InChI=1S/C20H23N5O4/c1-22-18-17(19(27)23(2)20(22)28)25(12-16(26)29-3)15(21-18)11-24-9-8-13-6-4-5-7-14(13)10-24/h4-7H,8-12H2,1-3H3	CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCC4=CC=CC=C4C3)CC(=O)OC		chebi:46874		lincs	LSM-18666;	;formula	C20H23N5O4
chebi:16084		chebi:12352	chebi:10375	chebi:22768	chebi:42378		beta-D-fructofuranose 6-phosphate		InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1	beta-D-fructofuranose 6-(dihydrogen phosphate)	OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O	beta-D-Fructose 6-phosphate	FRUCTOSE-6-PHOSPHATE	260.13578	C6H13O9P	BGWGXPAPYGQALX-ARQDHWQXSA-N	6-O-phosphono-beta-D-fructofuranose		chebi:61553		wikipedia	Fructose_6-phosphate;	;pdbechem	F6P;	;kegg	C05345;	;formula	C6H13O9P;	;beilstein	2334545;	;knapsack	C00019548
chebi:4508				diclofenac potassium		2-((2,6-dichlorophenyl)amino)benzeneacetic acid, monopotassium salt	C14H10Cl2NO2.K	C14H10Cl2KNO2	Cataflam	potassium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate	KXZOIWWTXOCYKR-UHFFFAOYSA-M	InChI=1S/C14H11Cl2NO2.K/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1	334.23844	[K+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl				beilstein	6625757;	;kegg	D00903;	;formula	C14H10Cl2NO2.K	C14H10Cl2KNO2;	;cas	15307-81-0;	;drugbank	DB00586;	;pmid	1502708
chebi:98780				N-[(2R,4aS,12aR)-5-methyl-2-[2-[3-(4-morpholinyl)propylamino]-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide		ADKYEMYUARXISC-XDIPAPSNSA-N	InChI=1S/C31H40N4O7/c1-34-26-9-8-24(19-29(36)32-11-4-12-35-13-15-40-16-14-35)42-28(26)20-41-27-10-7-22(18-25(27)31(34)38)33-30(37)21-5-3-6-23(17-21)39-2/h3,5-7,10,17-18,24,26,28H,4,8-9,11-16,19-20H2,1-2H3,(H,32,36)(H,33,37)/t24-,26+,28+/m1/s1	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)OC)CC(=O)NCCCN5CCOCC5	C31H40N4O7	580.673		chebi:22702		lincs	LSM-10159;	;formula	C31H40N4O7
chebi:31732				Isopropylantipyrine		Isopropylantipyrine	C14H18N2O	Propyphenazone				cas	479-92-5;	;kegg	D01380;	;formula	C14H18N2O
chebi:52380				fecosteryl palmitoleate		[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\\C=C/CCCCCC	VXMWPGVHCCYQEO-JKUHGSQXSA-N	5alpha-ergosta-8,24(28)-dien-3beta-yl (9Z)-hexadec-9-enoate	InChI=1S/C44H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h13-14,33,35-37,39-40H,4,8-12,15-32H2,1-3,5-7H3/b14-13-/t35-,36+,37+,39-,40+,43+,44-/m1/s1	C44H74O2	635.05720		chebi:52321		formula	C44H74O2
chebi:78777				polyoxorim		Polyoxin Z	N[C@@H]([C@H](O)[C@@H](O)COC(N)=O)C(=O)N[C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(C(O)=O)c(=O)[nH]c1=O)C(O)=O	1-{(2R,3R,4S,5R)-5-[(S)-{[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanoyl]amino}(carboxy)methyl]-3,4-dihydroxytetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid	JPFWJDMDPLEUBD-ITJAGOAWSA-N	Polyoxin D	InChI=1S/C17H23N5O14/c18-5(7(24)4(23)2-35-16(19)33)12(28)20-6(15(31)32)10-8(25)9(26)13(36-10)22-1-3(14(29)30)11(27)21-17(22)34/h1,4-10,13,23-26H,2,18H2,(H2,19,33)(H,20,28)(H,29,30)(H,31,32)(H,21,27,34)/t4-,5-,6-,7+,8-,9+,10+,13+/m0/s1	521.38960	C17H23N5O14		chebi:26194		cas	22976-86-9;	;pesticides	polyoxorim;	;pmid	12049463	6351734	2014972	4604393	945049	3543207	4674601	5473886	1749403	6833184;	;formula	C17H23N5O14;	;reaxys	969003
chebi:104458				N-[(5S,6R,9R)-8-[cyclopentyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		InChI=1S/C26H39N3O6/c1-17-13-29(25(31)19-8-6-7-9-19)18(2)15-35-22-12-20(27-24(30)16-33-4)10-11-21(22)26(32)28(3)14-23(17)34-5/h10-12,17-19,23H,6-9,13-16H2,1-5H3,(H,27,30)/t17-,18-,23-/m1/s1	489.605	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCC3	C26H39N3O6	ODEBYALMHVNZLV-PMAPCBKXSA-N		chebi:24995		lincs	LSM-15822;	;formula	C26H39N3O6
chebi:80551				APC		618.67680	InChI=1S/C33H38N4O8/c1-3-21-22-15-20(45-32(42)36-13-10-19(11-14-36)34-12-6-5-7-28(38)39)8-9-26(22)35-29-23(21)17-37-27(29)16-25-24(30(37)40)18-44-31(41)33(25,43)4-2/h8-9,15-16,19,34,43H,3-7,10-14,17-18H2,1-2H3,(H,38,39)/t33-/m0/s1	C33H38N4O8	BSVVZICJFYZDJJ-XIFFEERXSA-N	CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OC(=O)N3CCC(CC3)NCCCCC(O)=O)cc12				kegg	C16542;	;formula	C33H38N4O8
chebi:126780				N-(2-aminophenyl)-4-[[[(2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		InChI=1S/C33H43N5O4/c1-22-18-38(23(2)21-39)32(40)17-26-16-27(36(3)4)14-15-30(26)42-31(22)20-37(5)19-24-10-12-25(13-11-24)33(41)35-29-9-7-6-8-28(29)34/h6-16,22-23,31,39H,17-21,34H2,1-5H3,(H,35,41)/t22-,23-,31+/m0/s1	ZBLCOVKAEUNWGN-WDCWYOMISA-N	C33H43N5O4	573.727	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@@H](C)CO		chebi:22702		lincs	LSM-38343;	;formula	C33H43N5O4
chebi:62136				beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-OMe		beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-OMe	Gal-beta1,4-GlcNAc-beta1,3Gal-beta1,4GlcNAc-beta1,3-Gal-beta1,4GlcNAc-beta1-O-Me	methyl beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranoside	InChI=1S/C43H73N3O31/c1-11(53)44-20-26(59)33(17(8-50)70-38(20)66-4)74-42-31(64)36(24(57)15(6-48)68-42)77-40-22(46-13(3)55)28(61)35(19(10-52)72-40)75-43-32(65)37(25(58)16(7-49)69-43)76-39-21(45-12(2)54)27(60)34(18(9-51)71-39)73-41-30(63)29(62)23(56)14(5-47)67-41/h14-43,47-52,56-65H,5-10H2,1-4H3,(H,44,53)(H,45,54)(H,46,55)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+,25+,26-,27-,28-,29+,30-,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+,43+/m1/s1	1128.04120	CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O	C43H73N3O31	WCFHRGBAIRKQMX-BEAGYCNWSA-N	methyl beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranoside				reaxys	4289455;	;formula	C43H73N3O31;	;pmid	6083447
chebi:125486				4-(1-thiophen-2-ylcyclohexyl)morpholine		C1CCC(CC1)(C2=CC=CS2)N3CCOCC3	InChI=1S/C14H21NOS/c1-2-6-14(7-3-1,13-5-4-12-17-13)15-8-10-16-11-9-15/h4-5,12H,1-3,6-11H2	251.389	C14H21NOS	QBLUKXGKYQEPBB-UHFFFAOYSA-N		chebi:18000		lincs	LSM-36985;	;formula	C14H21NOS
chebi:32189				Temiverine hydrochloride hydrate		C24H35NO3.HCl.H2O	Urespan (TN)	Temiverine hydrochloride hydrate				cas	791115-04-3;	;kegg	D01926;	;formula	C24H35NO3.HCl.H2O
chebi:58043		chebi:85513		nucleoside 5'-monophosphate(2-)		O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*]	a ribonucleoside 5'-phosphate	5'-ribonucleotide(2-)	nucleoside monophosphate anions	nucleoside monophosphate anion	nucleoside monophosphate dianion	C5H8O7PR	211.08660	C5H8O7P	nucleoside monophosphate dianions				formula	C5H8O7PR	C5H8O7P
chebi:29918				sulfanylium		33.07394	HS+	sulfanylium	GSVBMMRCPHEJKN-UHFFFAOYSA-N	[S+][H]	HS	hydridosulfur(1+)	InChI=1S/HS/h1H/q+1	HS(+)				formula	HS
chebi:124532				1-[[(2S,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C26H36N4O4/c1-18-15-30(19(2)17-31)25(32)14-20-13-22(28(3)4)11-12-23(20)34-24(18)16-29(5)26(33)27-21-9-7-6-8-10-21/h6-13,18-19,24,31H,14-17H2,1-5H3,(H,27,33)/t18-,19+,24-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@@H](C)CO	C26H36N4O4	QJWSWWKQIHLYJD-YDIMBITNSA-N	468.589				lincs	LSM-35974;	;formula	C26H36N4O4
chebi:125314				N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-4-methylbenzamide		CC1=CC=C(C=C1)C(=O)NCCCCCC(=O)NC2=C(C=C(C=C2)F)N	357.423	BEFOBMGNAJJGSD-UHFFFAOYSA-N	InChI=1S/C20H24FN3O2/c1-14-6-8-15(9-7-14)20(26)23-12-4-2-3-5-19(25)24-18-11-10-16(21)13-17(18)22/h6-11,13H,2-5,12,22H2,1H3,(H,23,26)(H,24,25)	C20H24FN3O2				lincs	LSM-36785;	;formula	C20H24FN3O2
chebi:74328				(11Z,14Z,17Z)-icosatrienoyl-CoA(4-)		InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,28-30,34-36,40,51-52H,4,7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1	C41H64N7O17P3S	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(11Z,14Z,17Z)-eicosatrienoyl-CoA(4-)	(11Z,14Z,17Z)-eicosatrienoyl-CoA	C20:3(omega-3)-CoA(4-)	cis-(omega-3)-icosatrienoyl-CoA(4-)	(11Z,14Z,17Z)-eicosatrienoyl-coenzyne A(4-)	BVBYYRVLCDMZNJ-UBQHHBPXSA-J	1051.97000	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	(11Z,14Z,17Z)-icosatrienoyl-coenzyne A(4-)		chebi:77330	chebi:84947		formula	C41H64N7O17P3S
chebi:15979		chebi:12604	chebi:7304	chebi:7305	chebi:21748		1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline		1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline	CN1CCc2ccccc2C1Cc1ccccc1	C17H19N	N-methyl-1-benzyl-1,2,3,4-tetrahydroisoquinoline	InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3	VKRKVLLLTIHDEF-UHFFFAOYSA-N	N-Methyl-(R,S)-tetrahydrobenzylisoquinoline	237.33950	N-Methyl-(RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline				beilstein	84966	178433;	;kegg	C05314;	;formula	C17H19N
chebi:9515				Thalsimine		636.735	C38H40N2O7	Thalsimine	COc1ccc2C[C@@H]3N(C)CCc4c(OC)c(OC)c(OC)c(Oc5cc6c(CCN=C6Cc6ccc(Oc1c2)cc6)cc5OC)c34	InChI=1S/C38H40N2O7/c1-40-16-14-26-34-29(40)18-23-9-12-30(41-2)32(19-23)46-25-10-7-22(8-11-25)17-28-27-21-33(31(42-3)20-24(27)13-15-39-28)47-36(34)38(45-6)37(44-5)35(26)43-4/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m0/s1	YWNUNVSMOKMJMG-LJAQVGFWSA-N				cas	5525-36-0;	;kegg	C09661;	;knapsack	C00001923;	;formula	C38H40N2O7
chebi:3380				captopril		Apopril	Tensobon	InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1	C9H15NO3S	Captolane	Garranil	FAKRSMQSSFJEIM-RQJHMYQMSA-N	Cesplon	Tenosbon	Captoril	L-Captopril	C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O	Captopryl	captopril	1-[(2S)-2-methyl-3-sulfanylpropanoyl]-L-proline	captoprilum	D-2-methyl-3-mercaptopropanoyl-L-proline	217.28500	Hypertil	(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid	Capoten	Dilabar	Lopirin	Acepress	CP	D-3-mercapto-2-methylpropanoyl-L-proline	Tensoprel		chebi:46701	chebi:47908		wikipedia	Captopril;	;beilstein	477887;	;lincs	LSM-5648;	;kegg	D00251;	;formula	C9H15NO3S;	;drugbank	DB01197;	;cas	62571-86-2;	;patent	US4046889	US4105776;	;pmid	23410042	23278692	23137627	23429803	23397376	23435971	23161035	23422724	23299024	2420897	23328620
chebi:128106				1-[(1S)-1-(hydroxymethyl)-7-methoxy-2,9-dimethyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-(4-morpholinyl)ethanone		OLHQRLGGPBINSV-OAQYLSRUSA-N	CN1CC2(CCN(CC2)C(=O)CN3CCOCC3)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C	InChI=1S/C25H36N4O4/c1-26-17-25(6-8-29(9-7-25)22(31)15-28-10-12-33-13-11-28)23-19-5-4-18(32-3)14-20(19)27(2)24(23)21(26)16-30/h4-5,14,21,30H,6-13,15-17H2,1-3H3/t21-/m1/s1	456.579	C25H36N4O4				lincs	LSM-39662;	;formula	C25H36N4O4
chebi:67015				N(omega)-methyl-L-argininate		InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/p-1/t5-/m0/s1	(2S)-2-amino-5-{[imino(methylamino)methyl]amino}pentanoate	187.21960	(2S)-2-amino-5-(N'-methylcarbamimidamido)pentanoate	C7H15N4O2	N(5)-(N-methylcarbamimidoyl)-L-ornithinate	NTNWOCRCBQPEKQ-YFKPBYRVSA-M	CNC(=N)NCCC[C@H](N)C([O-])=O	N(5)-[imino(methylamino)methyl]-L-ornithinate		chebi:59814		formula	C7H15N4O2
chebi:113432				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		459.583	InChI=1S/C24H37N5O4/c1-18-12-29(19(2)16-30)24(31)10-7-11-28-14-21(25-26-28)17-33-23(18)15-27(3)13-20-8-5-6-9-22(20)32-4/h5-6,8-9,14,18-19,23,30H,7,10-13,15-17H2,1-4H3/t18-,19+,23-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3OC)N=N2)[C@H](C)CO	C24H37N5O4	AIDUMHXRFRBIIP-YYDVJCTNSA-N		chebi:24995		lincs	LSM-24842;	;formula	C24H37N5O4
chebi:121037				3-hydroxybenzoic acid [2-(1H-indol-3-yl)-2-oxoethyl] ester		InChI=1S/C17H13NO4/c19-12-5-3-4-11(8-12)17(21)22-10-16(20)14-9-18-15-7-2-1-6-13(14)15/h1-9,18-19H,10H2	MZPMLGSADPRUKC-UHFFFAOYSA-N	295.290	C17H13NO4	C1=CC=C2C(=C1)C(=CN2)C(=O)COC(=O)C3=CC(=CC=C3)O		chebi:36054		lincs	LSM-32480;	;formula	C17H13NO4
chebi:100841				LSM-12215		FTPUTVYFFNSJIR-SYZUXVNWSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC4=CC=C(C=C4)OC)[C@@H](C)CO	C31H36N2O6	532.629	InChI=1S/C31H36N2O6/c1-21-17-33(22(2)19-34)30(35)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-38-29(21)18-32(3)31(36)39-25-15-13-24(37-4)14-16-25/h5-16,21-22,29,34H,17-20H2,1-4H3/t21-,22-,29-/m0/s1		chebi:51683		lincs	LSM-12215;	;formula	C31H36N2O6
chebi:77568				trovafloxacin mesylate		(1R,5S,6s)-3-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]-3-azabicyclo[3.1.0]hexan-6-aminium methanesulfonate	DYNZICQDCVYXFW-AHZSKCOESA-N	Trovan	C21H19F3N4O6S	7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid methanesulfonate	trovafloxacin monomesylate	CS(O)(=O)=O.N[C@H]1[C@@H]2CN(C[C@H]12)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F	Trovafloxacin monomethanesulfonate	trovafloxacin methanesulfonate	InChI=1S/C20H15F3N4O3.CH4O3S/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24;1-5(2,3)4/h1-4,7,10-11,16H,5-6,24H2,(H,29,30);1H3,(H,2,3,4)/t10-,11+,16+;	512.45900				wikipedia	Trovafloxacin;	;kegg	D02123;	;formula	C21H19F3N4O6S;	;patent	NZ553119	EP0930068;	;cas	147059-75-4;	;drugbank	DB00685;	;pmid	9222073	14718297	23986008	11684402;	;reaxys	8180672
chebi:31480				Diethylaminoethyl diphenylhydroxypropionate hydrochloride		Diethylaminoethyl diphenylhydroxypropionate hydrochloride	3,3-Diphenyl-3-hydroxypropionic acid diethylaminoethyl ester hydrochloride	C21H27NO3.HCl				cas	53421-38-8;	;kegg	D01586;	;formula	C21H27NO3.HCl
chebi:69334				2alpha-acetoxy-4alpha,6alpha-dihydroxy-1beta,5alphaH-guai-9(10),11(13)-dien-12,8alpha-olide		WCZBMGWSWYHCAA-PDNFSXIVSA-N	InChI=1S/C17H22O6/c1-7-5-10-13(8(2)16(20)23-10)15(19)14-12(7)11(22-9(3)18)6-17(14,4)21/h5,10-15,19,21H,2,6H2,1,3-4H3/t10-,11-,12-,13+,14-,15-,17+/m0/s1	CC(=O)O[C@H]1C[C@@](C)(O)[C@H]2[C@H]1C(C)=C[C@@H]1OC(=O)C(=C)[C@H]1[C@@H]2O	(3aS,4S,4aS,5R,7S,7aS,9aS)-4,5-dihydroxy-5,8-dimethyl-3-methylidene-2-oxo-2,3,3a,4,4a,5,6,7,7a,9a-decahydroazuleno[6,5-b]furan-7-yl acetate	C17H22O6	322.35300		chebi:37581	chebi:47622		reaxys	21902559;	;formula	C17H22O6;	;pmid	21894898
chebi:71686				alpha-D-GlcN-(1->2)-alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-[alpha-D-Gal-(1->6)]-alpha-D-Glc-(1->3)-[L-alpha-D-Hep-(1->7)]-L-alpha-D-Hep4P-(1->3)-L-alpha-D-Hep4P-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-Glc1P		alpha-D-GlcpN-(1->2)-alpha-D-Glcp-(1->2)-alpha-D-Glcp-(1->3)-[alpha-D-Galp-(1->6)]-alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcpN4P-(1->6)-alpha-D-Glcp1P	2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->6)]-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose	KRAYNKOZZZVESW-GVMMJKNPSA-N	C79H139N3O77P4	2486.81790	E. coli R2 dodecasaccharide-P4	alpha-D-glucosaminyl-(1->2)-alpha-D-glucosyl-(1->2)-alpha-D-glucosyl-(1->3)-[alpha-D-galactosyl-(1->6)]-alpha-D-glucosyl-(1->3)-[L-glycero-alpha-D-manno-heptosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->6)-4-O-phosphono-beta-D-glucosaminyl-(1->6)-1-O-phosphono-alpha-D-glucosamine	InChI=1S/C79H139N3O77P4/c80-29-39(104)33(98)22(7-87)137-67(29)151-62-44(109)35(100)25(10-90)140-75(62)152-63-45(110)36(101)24(9-89)139-74(63)148-59-38(103)27(13-135-69-47(112)42(107)34(99)23(8-88)138-69)142-71(49(59)114)149-61-51(116)73(146-55(65(61)158-162(127,128)129)20(96)11-133-70-48(113)43(108)46(111)52(144-70)16(92)3-83)150-60-50(115)72(145-54(18(94)5-85)64(60)157-161(124,125)126)147-58-21(153-79(77(119)120)1-15(91)32(97)53(154-79)17(93)4-84)2-78(76(117)118,155-56(58)19(95)6-86)136-14-28-57(156-160(121,122)123)41(106)31(82)66(143-28)134-12-26-37(102)40(105)30(81)68(141-26)159-163(130,131)132/h15-75,83-116H,1-14,80-82H2,(H,117,118)(H,119,120)(H2,121,122,123)(H2,124,125,126)(H2,127,128,129)(H2,130,131,132)/t15-,16+,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48+,49-,50+,51+,52-,53-,54-,55-,56-,57-,58-,59+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73-,74-,75-,78-,79-/m1/s1	[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO				pmid	23184990;	;formula	C79H139N3O77P4
chebi:5743				Holo-Lys2		S[*]	[Enzyme]-Phosphopantetheine	HSR	[Enzyme]-acyl-binding site	Holo-Lys2				kegg	C11482;	;formula	HSR
chebi:34579				bisphenol A dimethacrylate		4,4'-Isopropylidenediphenol dimethacrylate	364.43430	InChI=1S/C23H24O4/c1-15(2)21(24)26-19-11-7-17(8-12-19)23(5,6)18-9-13-20(14-10-18)27-22(25)16(3)4/h7-14H,1,3H2,2,4-6H3	QUZSUMLPWDHKCJ-UHFFFAOYSA-N	C23H24O4	2,2-Di(4-methacryloxyphenyl)propane	CC(=C)C(=O)Oc1ccc(cc1)C(C)(C)c1ccc(OC(=O)C(C)=C)cc1		chebi:51702		cas	3253-39-2;	;kegg	C14345;	;reaxys	2339002;	;formula	C23H24O4
chebi:82287				Trehalose-6,6'-dibehenate		987.43300	C56H106O13	ZLJJDBSDZSZVTF-LXOQPCSCSA-N	InChI=1S/C56H106O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(57)65-43-45-49(59)51(61)53(63)55(67-45)69-56-54(64)52(62)50(60)46(68-56)44-66-48(58)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46,49-56,59-64H,3-44H2,1-2H3/t45-,46-,49-,50-,51+,52+,53-,54-,55-,56-/m1/s1	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O				cas	66758-35-8;	;kegg	C19190;	;formula	C56H106O13
chebi:30643				heptacyanomolybdate(5-)		heptacyanidomolybdate(5-)	278.06208	[Mo(CN)7](5-)	N#C[Mo-5](C#N)(C#N)(C#N)(C#N)(C#N)C#N	NUIMMHWFIJYECW-UHFFFAOYSA-N	C7MoN7	heptacyanidomolybdate(II)	InChI=1S/7CN.Mo/c7*1-2;/q;;;;;;;-5				gmelin	815456;	;molbase	284;	;formula	C7MoN7
chebi:68091				isolapidilectine A		InChI=1S/C24H28N2O6/c1-30-19(27)17-15-22-9-6-13-25(22)14-12-23(20(28)31-2)16-7-4-5-8-18(16)26(21(29)32-3)24(17,23)11-10-22/h4-9,17H,10-15H2,1-3H3/t17-,22-,23-,24-/m1/s1	Trimethyl (1R,9S,16R,18S)-2,12-diazapentacyclo[14.2.2.0[1,9].0[3,8].0[12,16]]icosa-3,5,7,14-tetraene-2,9,18-tricarboxylate	C24H28N2O6	COC(=O)[C@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2CC=C3)C(=O)OC	440.48890	YLBUDFTWGUSIKB-SFUZCSOBSA-N		chebi:46867		pmid	21428274;	;formula	C24H28N2O6
chebi:113765				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		InChI=1S/C24H36N4O5/c1-14(2)25-24(32)27(5)12-20-15(3)11-28(16(4)13-29)23(31)18-7-6-8-19(21(18)33-20)26-22(30)17-9-10-17/h6-8,14-17,20,29H,9-13H2,1-5H3,(H,25,32)(H,26,30)/t15-,16+,20+/m1/s1	460.567	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	DJIXJENXBPUHIX-GUXCAODWSA-N	C24H36N4O5				lincs	LSM-25197;	;formula	C24H36N4O5
chebi:48712				(+)-citrinin		CQIUKKVOEOPUDV-FSPLSTOPSA-N	InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m0/s1	250.24726	(3S-trans)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid	C[C@@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@H]1C	(3S,4R)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid	C13H14O5		chebi:48708		cas	112245-94-0;	;beilstein	88598;	;formula	C13H14O5
chebi:129760				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		C29H32Cl2N4O4	GNLIZSFOCYRQDY-DRGJWEBESA-N	571.496	InChI=1S/C29H32Cl2N4O4/c1-18-14-35(19(2)17-36)29(38)23-13-22(33-28(37)21-8-10-32-11-9-21)5-7-26(23)39-27(18)16-34(3)15-20-4-6-24(30)25(31)12-20/h4-13,18-19,27,36H,14-17H2,1-3H3,(H,33,37)/t18-,19-,27-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO		chebi:25529		lincs	LSM-41311;	;formula	C29H32Cl2N4O4
chebi:119164				N-[(2R,3R,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]propanamide		340.458	UDNDOFJZCBESNN-XHSDSOJGSA-N	CCC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CC(=O)NCC2CCCCC2	C18H32N2O4	InChI=1S/C18H32N2O4/c1-2-17(22)20-15-9-8-14(24-16(15)12-21)10-18(23)19-11-13-6-4-3-5-7-13/h13-16,21H,2-12H2,1H3,(H,19,23)(H,20,22)/t14-,15+,16-/m0/s1				lincs	LSM-30613;	;formula	C18H32N2O4
chebi:111379				N-[[(1-oxo-2-thiophen-2-ylethyl)hydrazo]-sulfanylidenemethyl]-3-phenyl-2-propenamide		C16H15N3O2S2	C1=CC=C(C=C1)C=CC(=O)NC(=S)NNC(=O)CC2=CC=CS2	InChI=1S/C16H15N3O2S2/c20-14(9-8-12-5-2-1-3-6-12)17-16(22)19-18-15(21)11-13-7-4-10-23-13/h1-10H,11H2,(H,18,21)(H2,17,19,20,22)	JCUFETFRAJGEOW-UHFFFAOYSA-N	345.442				lincs	LSM-22835;	;formula	C16H15N3O2S2
chebi:86035				O-hexadecadienoylcarnitine		hexadecadienoylcarnitines	O-hexadecadienoylcarnitines	395.5799	hexadecadienoylcarnitine	C[N+](C)(C)CC(CC([O-])=O)OC([*])=O	C23H41NO4		chebi:17387		formula	C23H41NO4
chebi:46814				9H-purine-2,6,8-triol		C5H4N4O3	InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)	LEHOTFFKMJEONL-UHFFFAOYSA-N	9H-purine-2,6,8-triol	Oc1nc(O)c2nc(O)[nH]c2n1	168.11042		chebi:27226		beilstein	882687;	;formula	C5H4N4O3
chebi:47364				6-(3,4-dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one		[H]Oc1c([H])c([H])c(c([H])c1O[H])C([H])([H])c1nc2n(nc(c2c(=O)n1[H])C([H])([H])C([H])([H])[H])-c1c(Cl)c([H])c(Cl)c([H])c1Cl	InChI=1S/C20H15Cl3N4O3/c1-2-13-17-19(27(26-13)18-11(22)7-10(21)8-12(18)23)24-16(25-20(17)30)6-9-3-4-14(28)15(29)5-9/h3-5,7-8,28-29H,2,6H2,1H3,(H,24,25,30)	C20H15Cl3N4O3	6-(3,4-dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one	465.71636	OPRAIFVPXXVXDL-UHFFFAOYSA-N	6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE		chebi:27096		pdbechem	D05;	;formula	C20H15Cl3N4O3
chebi:88372				DG(18:1(11Z)/18:2(9Z,12Z)/0:0)		Diacylglycerol	C39H70O5	Diglyceride	DG(18:1/18:2)	DG(18:1n7/18:2n6)	1-Vaccenoyl-2-linoleoyl-sn-glycerol	Diacylglycerol(18:1n7/18:2n6)	Diacylglycerol(18:1w7/18:2w6)	Diacylglycerol(18:1/18:2)	618.972	DAG(18:1/18:2)	InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,37,40H,3-11,16-17,19,21-36H2,1-2H3/b14-12-,15-13-,20-18-/t37-/m0/s1	DAG(36:3)	DAG(18:1n7/18:2n6)	DAG(18:1w7/18:2w6)	(2S)-1-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate	DG(18:1w7/18:2w6)	C(CC/C=C\\C/C=C\\CCCCCCCC(O[C@@](CO)(COC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])=O)CC	Diacylglycerol(36:3)	DG(36:3)	MVVNDYZCYMTEHS-LCRPXGJOSA-N		chebi:18035		hmdb	HMDB07190;	;pmid	20671299;	;formula	C39H70O5
chebi:57317				(3S)-3-carboxy-3-hydroxypropanoyl-CoA(5-)		878.56700	InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-5/t12-,13+,17+,18+,19-,23+/m0/s1	C25H35N7O20P3S	(S)-malyl-CoA	(3S)-3-carboxy-3-hydroxypropanoyl-coenzyme A(5-)	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxylato-3-hydroxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	(3S)-3-carboxy-3-hydroxypropanoyl-CoA pentaanion	HJQWLHMLMCDAEL-ZTGLTYRUSA-I	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C([O-])=O		chebi:35757		formula	C25H35N7O20P3S
chebi:92773				4-[(1R)-1-aminoethyl]-N-pyridin-4-yl-1-cyclohexanecarboxamide		IYOZTVGMEWJPKR-VOMCLLRMSA-N	C[C@H](C1CCC(CC1)C(=O)NC2=CC=NC=C2)N	247.337	InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11?,12?/m1/s1	C14H21N3O				lincs	LSM-2974;	;formula	C14H21N3O
chebi:85841				CDP-1-stearoyl-2-oleoyl-sn-glycerol		1-Octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-CDP	CDP-DG(18:0/18:1)	CDP-Diacylglycerol(18:0/18:1n9)	1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-cytidine-5'-diphosphate	CDP-Diacylglycerol(18:0/18:1)	1-Stearoyl-2-oleoyl-sn-glycero-3-cytidine-5'-diphosphate	CDP-Diacylglycerol(18:0/18:1w9)	C48H87N3O15P2	CDP-DG(18:0/18:1n9)	CDP-DG(18:0/18:1(9Z))	5'-O-[hydroxy({hydroxy[(2R)-3-(octadecanoyloxy)-2-{[(9Z)-octadec-9-enoyl]oxy}propoxy]phosphoryl}oxy)phosphoryl]cytidine	CDP-DG(36:1)	1008.16300	CDP-Diacylglycerol(36:1)	InChI=1S/C48H87N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h18,20,35-36,40-41,45-47,54-55H,3-17,19,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b20-18-/t40-,41-,45-,46-,47-/m1/s1	BZFPCBWCAKHOFP-ABELOIHJSA-N	CDP-DG(18:0/18:1w9)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC		chebi:17962		hmdb	HMDB06980;	;formula	C48H87N3O15P2
chebi:132067				(5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoate		(5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-eicosatrienoate	InChI=1S/C20H32O5/c1-2-3-8-14-18-19(24-18)15-10-7-5-4-6-9-12-17(25-23)13-11-16-20(21)22/h4,6-7,9-10,12,17-19,23H,2-3,5,8,11,13-16H2,1H3,(H,21,22)/p-1/b6-4-,10-7-,12-9+/t17-,18+,19-/m1/s1	(5S,6E,8Z,11Z)-5-hydroperoxy-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-6,8,11-trienoate	KTJVOVFOUDDZLQ-UDZUBBEJSA-M	(5S)-hydroperoxy-(14R,15S)-EET(1-)	C(CCC([O-])=O)[C@@H](/C=C/C=C\\C/C=C\\C[C@@H]1[C@H](CCCCC)O1)OO	351.458	C20H31O5		chebi:76567	chebi:64012	chebi:131865	chebi:133652	chebi:57560		formula	C20H31O5
chebi:50943				mitorubrin		7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate	C\\C=C\\C1=CC2=CC(=O)C(C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1	ZLULUXWJVBHEMS-SNAWJCMRSA-N	InChI=1S/C21H18O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-10,22-23H,1-3H3/b5-4+	C21H18O7	382.36342		chebi:67265		beilstein	1299673;	;reaxys	1299673;	;formula	C21H18O7
chebi:108978				N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(2-pyridinylthio)acetamide		FOVXODPNFLKDCV-UHFFFAOYSA-N	C22H23FN4OS	InChI=1S/C22H23FN4OS/c1-22(2)11-18(26-20(28)14-29-21-8-3-4-9-24-21)17-13-25-27(19(17)12-22)16-7-5-6-15(23)10-16/h3-10,13,18H,11-12,14H2,1-2H3,(H,26,28)	410.510	CC1(CC(C2=C(C1)N(N=C2)C3=CC(=CC=C3)F)NC(=O)CSC4=CC=CC=N4)C				lincs	LSM-20376;	;formula	C22H23FN4OS
chebi:65373				ageladine A		357.00400	C10H7Br2N5	InChI=1S/C10H7Br2N5/c11-4-3-6(15-9(4)12)7-8-5(1-2-14-7)16-10(13)17-8/h1-3,15H,(H3,13,16,17)	Nc1nc2c(nccc2[nH]1)-c1cc(Br)c(Br)[nH]1	4-(4,5-dibromo-1H-pyrrol-2-yl)-1H-imidazo[4,5-c]pyridin-2-amine	QAKGJAQGTQLMFN-UHFFFAOYSA-N				patent	WO2009152584;	;pmid	22363232	14677933	16562912	17261003	19948404;	;formula	C10H7Br2N5;	;reaxys	9568941
chebi:123606				N-[(2R,3R,6R)-6-[2-(ethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]cyclopropanecarboxamide		CCNC(=O)C[C@H]1CC[C@H]([C@@H](O1)CO)NC(=O)C2CC2	284.352	InChI=1S/C14H24N2O4/c1-2-15-13(18)7-10-5-6-11(12(8-17)20-10)16-14(19)9-3-4-9/h9-12,17H,2-8H2,1H3,(H,15,18)(H,16,19)/t10-,11-,12+/m1/s1	C14H24N2O4	BTMFLGLOUFNMEW-UTUOFQBUSA-N				lincs	LSM-35048;	;formula	C14H24N2O4
chebi:76608				2-iminopropionic acid		2-iminopropanoic acid	InChI=1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6)	C3H5NO2	87.07730	CC(=N)C(O)=O	DUAWRLXHCUAWMK-UHFFFAOYSA-N		chebi:33272	chebi:25384		reaxys	1848847;	;formula	C3H5NO2
chebi:81025				2-Formyloxymethylclavam		CFRVNACMJWVDID-VDTYLAMSSA-N	171.15070	C7H9NO4	InChI=1S/C7H9NO4/c9-4-11-3-5-2-8-6(10)1-7(8)12-5/h4-5,7H,1-3H2/t5-,7+/m1/s1	O=COC[C@H]1CN2[C@H](CC2=O)O1		chebi:35992		kegg	C17356;	;formula	C7H9NO4
chebi:99834				2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		InChI=1S/C25H29F2N3O5/c1-30(2)12-24(33)29-16-4-6-21-18(8-16)19-9-17(34-22(13-31)25(19)35-21)10-23(32)28-11-14-7-15(26)3-5-20(14)27/h3-8,17,19,22,25,31H,9-13H2,1-2H3,(H,28,32)(H,29,33)/t17-,19-,22+,25+/m1/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=C(C=CC(=C4)F)F	489.513	PTZKUMYBXIPSAJ-UALZOGQESA-N	C25H29F2N3O5		chebi:22475		lincs	LSM-11213;	;formula	C25H29F2N3O5
chebi:49276				beta-selinene		rel-(4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene	beta-Selinen	C15H24		chebi:49271		beilstein	6767546;	;hmdb	HMDB34997;	;pmid	23659168	24660478;	;formula	C15H24
chebi:112371				4-(dimethylsulfamoyl)-N-[5-(2-furanyl)-1,3,4-oxadiazol-2-yl]benzamide		InChI=1S/C15H14N4O5S/c1-19(2)25(21,22)11-7-5-10(6-8-11)13(20)16-15-18-17-14(24-15)12-4-3-9-23-12/h3-9H,1-2H3,(H,16,18,20)	CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)NC2=NN=C(O2)C3=CC=CO3	FVZYVMXFUJYLAW-UHFFFAOYSA-N	362.362	C15H14N4O5S		chebi:35358		lincs	LSM-23783;	;formula	C15H14N4O5S
chebi:114323				3-fluoro-7-methyl-2-imidazo[1,2-a]pyridinecarboxylic acid methyl ester		C10H9FN2O2	CC1=CC2=NC(=C(N2C=C1)F)C(=O)OC	GMFKNSLVVSMOTD-UHFFFAOYSA-N	InChI=1S/C10H9FN2O2/c1-6-3-4-13-7(5-6)12-8(9(13)11)10(14)15-2/h3-5H,1-2H3	208.189				lincs	LSM-25783;	;formula	C10H9FN2O2
chebi:87011				vanadyl sulfate trihydrate		InChI=1S/H2O4S.3H2O.O.V/c1-5(2,3)4;;;;;/h(H2,1,2,3,4);3*1H2;;/q;;;;;+2/p-2	oxovanadium(2+) sulfate--water (1/3)	H6O8SV	217.04900	vanadium oxysulfate trihydrate	UUNISNRSFHAKFZ-UHFFFAOYSA-L	vanadic sulfate trihydrate	vanadium oxide sulfate trihydrate	O.O.O.O=[V++].[O-]S([O-])(=O)=O	vanadium(IV) oxide sulfate trihydrate	VOSO4.3H2O		chebi:87020		wikipedia	Vanadyl_sulfate;	;pmid	10563515	1509205	16506078	2675634	3106514	11758805;	;formula	H6O8SV;	;reaxys	13849479
chebi:127449				(1S,2aR,8bR)-N-(2,5-difluorophenyl)-1-(hydroxymethyl)-2-(2-methoxy-1-oxoethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		VUMKAXCAFCSXAP-NLWGTHIKSA-N	COCC(=O)N1[C@H]2CN(C3=CC=CC=C3[C@H]2[C@H]1CO)C(=O)NC4=C(C=CC(=C4)F)F	417.407	C21H21F2N3O4	InChI=1S/C21H21F2N3O4/c1-30-11-19(28)26-17-9-25(21(29)24-15-8-12(22)6-7-14(15)23)16-5-3-2-4-13(16)20(17)18(26)10-27/h2-8,17-18,20,27H,9-11H2,1H3,(H,24,29)/t17-,18+,20+/m0/s1				lincs	LSM-39007;	;formula	C21H21F2N3O4
chebi:111567				N-[[(2S,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		C24H33N3O5S	ZRFMJOMCDWKIOJ-IEGUWTFLSA-N	475.603	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO	InChI=1S/C24H33N3O5S/c1-17-14-27(18(2)16-28)24(29)21-13-19(25(3)4)11-12-22(21)32-23(17)15-26(5)33(30,31)20-9-7-6-8-10-20/h6-13,17-18,23,28H,14-16H2,1-5H3/t17-,18+,23-/m1/s1		chebi:35358		lincs	LSM-22981;	;formula	C24H33N3O5S
chebi:84975				acarbose 7(IV)-phosphate(1-)		acarbose 7(IV)-phosphate	InChI=1S/C25H44NO21P/c1-6-11(26-8-2-7(5-42-48(39,40)41)12(29)15(32)13(8)30)14(31)19(36)24(43-6)46-22-10(4-28)45-25(20(37)17(22)34)47-21-9(3-27)44-23(38)18(35)16(21)33/h2,6,8-38H,3-5H2,1H3,(H2,39,40,41)/p-1/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1	C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O	4,6-dideoxy-4-({(1S,4R,5S,6S)-4,5,6-trihydroxy-3-[(phosphonatooxy)methyl]cyclohex-2-en-1-yl}azaniumyl)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucopyranose	VXXDSQWLTKKGLO-UGEKTDRHSA-M	724.57730	C25H43NO21P				pmid	8784426	8784428	11937512;	;formula	C25H43NO21P;	;metacyc	CPD-17529
chebi:117847				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		605.788	C31H47N3O7S	XIVCQDXGZVVHDO-WAHOFHFDSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	InChI=1S/C31H47N3O7S/c1-22-18-34(23(2)21-35)31(36)28-17-26(32-42(6,37)38)12-15-29(28)41-24(3)9-7-8-16-40-30(22)20-33(4)19-25-10-13-27(39-5)14-11-25/h10-15,17,22-24,30,32,35H,7-9,16,18-21H2,1-6H3/t22-,23-,24+,30-/m0/s1		chebi:24995		lincs	LSM-29296;	;formula	C31H47N3O7S
chebi:113992				N-[[(2S,3S)-8-(4-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		NTWQDWFFMZTMNG-GSHUGGBRSA-N	InChI=1S/C25H30N4O5/c1-16-12-29(17(2)14-30)25(32)21-9-20(19-7-5-18(10-26)6-8-19)11-27-24(21)34-22(16)13-28(3)23(31)15-33-4/h5-9,11,16-17,22,30H,12-15H2,1-4H3/t16-,17+,22+/m0/s1	C25H30N4O5	466.530	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO				lincs	LSM-25424;	;formula	C25H30N4O5
chebi:68367				trichagmalin F		YFSKKCIGWFMKLS-KNIMGQHWSA-N	686.74260	COC(=O)C[C@H]1[C@@]2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(=O)C(C)(C)O)C4=C1[C@H](O)[C@@]3(O)[C@H]2OC(=O)C(\\C)=C\\C)c1ccoc1	(1R,4R,5S,6R,6aR,8R,9S,9aS,9bS,11aR,12S)-1-(furan-3-yl)-5,6,6a-trihydroxy-4-[(2-hydroxy-2-methylpropanoyl)oxy]-9-(2-methoxy-2-oxoethyl)-8,9a,11a-trimethyl-3-oxo-1,3,4,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-6,8-methanoindeno[5,4-f]isochromen-12-yl (2E)-2-methylbut-2-enoate	InChI=1S/C36H46O13/c1-9-17(2)27(39)49-29-33(6)16-35(43)34(7,20(33)14-21(37)45-8)19-10-12-32(5)23(22(19)25(38)36(29,35)44)24(47-30(41)31(3,4)42)28(40)48-26(32)18-11-13-46-15-18/h9,11,13,15,19-20,24-26,29,38,42-44H,10,12,14,16H2,1-8H3/b17-9+/t19-,20-,24+,25-,26-,29-,32+,33+,34+,35+,36+/m0/s1	C36H46O13		chebi:51702	chebi:25248	chebi:18946		reaxys	21299042;	;formula	C36H46O13;	;pmid	21268637
chebi:70597				Penasin D		451.76840	(2S,3S,4S)-4-Amino-2-[(7Z)-16-methyl-7-tetracosen-1-yl]tetrahydro-3-furanol	C29H57NO2	CCCCCCCCC(C)CCCCCCC\\C=C/CCCCCC[C@@H]1OC[C@H](N)[C@@H]1O	BACNCVMSOBUKPQ-VUDYHDPXSA-N	InChI=1S/C29H57NO2/c1-3-4-5-6-16-19-22-26(2)23-20-17-14-12-10-8-7-9-11-13-15-18-21-24-28-29(31)27(30)25-32-28/h7,9,26-29,31H,3-6,8,10-25,30H2,1-2H3/b9-7-/t26?,27-,28-,29-/m0/s1				pmid	20949915;	;formula	C29H57NO2
chebi:82328				Nifurthiazole		C8H6N4O4S	InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11)	DUWYZHLZDVCZIO-UHFFFAOYSA-N	[O-][N+](=O)c1ccc(o1)-c1csc(NNC=O)n1	2-(2-Formylhydrazino)-4-(5-nitro-2-furyl)thiazole	254.22300				cas	3570-75-0;	;kegg	C19240	D05167;	;formula	C8H6N4O4S
chebi:48709				8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid		CQIUKKVOEOPUDV-UHFFFAOYSA-N	InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)	250.24726	8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid	CC1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2C1C	C13H14O5				beilstein	240384;	;formula	C13H14O5
chebi:59465				beta-D-Glup3,6Me2-(1->4)-alpha-L-Rhap2,3-Me2		InChI=1S/C16H30O10/c1-7-11(13(22-4)14(23-5)15(19)24-7)26-16-10(18)12(21-3)9(17)8(25-16)6-20-2/h7-19H,6H2,1-5H3/t7-,8+,9+,10+,11-,12-,13+,14+,15+,16-/m0/s1	3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranose	C16H30O10	COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O)[C@H](OC)[C@@H]2OC)[C@H](O)[C@@H](OC)[C@@H]1O	ZKQSBMMRFRSVRB-MOCMKUFQSA-N	3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranose	Mycobacterium leprae PGL-1 outer disaccharide	6-deoxy-4-O-(3,6-di-O-methyl-beta-D-glucopyranosyl)-2,3-di-O-methyl-alpha-L-mannopyranose	382.40340				pmid	9465158;	;formula	C16H30O10
chebi:117805				N-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		589.746	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	SCSZUZCJLHTTSJ-AMZZYFJHSA-N	C30H43N3O7S	InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h6-8,12-15,17,21-23,28,31,34H,9-11,16,18-20H2,1-5H3/t21-,22-,23-,28-/m0/s1		chebi:24995		lincs	LSM-29254;	;formula	C30H43N3O7S
chebi:36161				hematin		ferriheme hydroxide	BMUDPLZKKRQECS-HXFTUNQESA-K	hydroxyhemin	CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe]3(O)(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2	ferriprotoporphyrin basic	Fe(ppIX)(OH)	hydroxo[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(III)	[Fe(ppIX)(OH)]	protohematin	hydroxo(protoporphyrinato)iron(III)	ferriporphyrin hydroxide	phenodin	633.49478	C34H33FeN4O5	InChI=1S/C34H34N4O4.Fe.H2O/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;1H2/q;+3;/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;	hematin	Haematin	ferriprotoporphyrin IX hydroxide		chebi:26355		beilstein	953894	635422;	;cas	15489-90-4;	;formula	C34H33FeN4O5
chebi:84852				2-hydroxytridecanoic acid		230.34370	InChI=1S/C13H26O3/c1-2-3-4-5-6-7-8-9-10-11-12(14)13(15)16/h12,14H,2-11H2,1H3,(H,15,16)	2-hydroxytridecanoic acid	CCCCCCCCCCCC(O)C(O)=O	KCEUZVYQPROALO-UHFFFAOYSA-N	C13H26O3		chebi:10283		pmid	12191843;	;reaxys	2087225;	;metacyc	CPD-8469;	;formula	C13H26O3;	;lipid_maps_instance	LMFA01050040
chebi:42669				N-\{[(2S)-1-(N-\{[cis-4-(carbamimidamidomethyl)cyclohexyl]carbonyl\}-3-cyclohexyl-D-alanyl)azetidin-2-yl]carbonyl\}-D-tyrosyl-N(6)-carbamimidoyl-L-lysinamide		PCCHJIAHIWBHDQ-QULKKBHESA-N	C38H61N11O6	InChI=1S/C38H61N11O6/c39-32(51)28(8-4-5-18-44-37(40)41)46-34(53)29(20-24-11-15-27(50)16-12-24)47-35(54)31-17-19-49(31)36(55)30(21-23-6-2-1-3-7-23)48-33(52)26-13-9-25(10-14-26)22-45-38(42)43/h11-12,15-16,23,25-26,28-31,50H,1-10,13-14,17-22H2,(H2,39,51)(H,46,53)(H,47,54)(H,48,52)(H4,40,41,44)(H4,42,43,45)/t25-,26-,28-,29+,30+,31-/m0/s1	767.96148	N-{[(2S)-1-(N-{[cis-4-(carbamimidamidomethyl)cyclohexyl]carbonyl}-3-cyclohexyl-D-alanyl)azetidin-2-yl]carbonyl}-D-tyrosyl-N~6~-carbamimidoyl-L-lysinamide	[H]Oc1c([H])c([H])c(c([H])c1[H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])N([H])C(=N\\[H])\\N([H])[H])C([H])([H])C2([H])[H])C([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N\\[H])\\N([H])[H]		chebi:47923	chebi:46959		pdbechem	GAH;	;formula	C38H61N11O6
chebi:38539				oxamyl		InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)	219.26254	CNC(=O)ON=C(SC)C(=O)N(C)C	N,N-Dimethyl-alpha-methylcarbamoyloxyimino-alpha-(methylthio)acetamide	2-Dimethylamino-1-(methylthio)glyoxal O-methylcarbamoylmonoxime	Dioxamyl	N',N'-dimethyl-N-((methylcarbamoyl)oxy)-1-methylthio-oxamimidic acid	S-Methyl 1-(dimethylcarbamoyl)-N-((methylcarbamoyl)oxy)thioformimidate	KZAUOCCYDRDERY-UHFFFAOYSA-N	C7H13N3O3S	S-Methyl N',N'-dimethyl-N-(methylcarbamoyloxy)-1-thio-oxamimidate	methyl 2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate	2-(Dimethylamino)-N-(((methylamino)carbonyl)oxy)-2-oxoethanimidothioic acid methyl ester		chebi:23003		beilstein	2050910;	;cas	23135-22-0;	;kegg	C18419;	;formula	C7H13N3O3S
chebi:128782				1-[(3aS,4R,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone		384.445	OWZWTDQWRCAHMI-PIPMEXSNSA-N	CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CC=C(C=C4)F)C(=O)COC)CO	InChI=1S/C22H25FN2O3/c1-24-19-8-5-15(14-3-6-16(23)7-4-14)11-18(19)22-17(20(24)12-26)9-10-25(22)21(27)13-28-2/h3-8,11,17,20,22,26H,9-10,12-13H2,1-2H3/t17-,20+,22-/m1/s1	C22H25FN2O3				lincs	LSM-40334;	;formula	C22H25FN2O3
chebi:92328				1,3-dimethoxy-5-methyl-2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-1-cyclohex-2-enyl]benzene		CC1=C[C@H]([C@@H](CC1)C(=C)C)C2=C(C=C(C=C2OC)C)OC	InChI=1S/C19H26O2/c1-12(2)15-8-7-13(3)9-16(15)19-17(20-5)10-14(4)11-18(19)21-6/h9-11,15-16H,1,7-8H2,2-6H3/t15-,16+/m0/s1	ICHJMVMWPKLUKT-JKSUJKDBSA-N	286.409	C19H26O2				lincs	LSM-2398;	;formula	C19H26O2
chebi:74362				15-oxo-beta-bilirubin(2-)		ULCYRFMKALIVKM-BIBXUMTPSA-L	CC1=C(CCC([O-])=O)\\C(NC1=O)=C\\c1[nH]c(C(=O)c2[nH]c(\\C=C3NC(=O)C(C=C)=C/3C)c(C=C)c2C)c(C)c1CCC([O-])=O	C33H32N4O7	InChI=1S/C33H34N4O7/c1-7-19-16(4)29(34-24(19)13-23-15(3)20(8-2)33(44)36-23)31(42)30-17(5)21(9-11-27(38)39)25(35-30)14-26-22(10-12-28(40)41)18(6)32(43)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/p-2/b23-13-,26-14-	596.62980	15-oxo-beta-bilirubin		chebi:28965		pmid	20180905;	;formula	C33H32N4O7
chebi:88814				2,6,8-Trimethyldecane		CCC(C)CC(C)CCCC(C)C	184.362	SWDJLVOSNCGQGB-UHFFFAOYSA-N	C13H28	2,6,8-Trimethyl-Decane	InChI=1S/C13H28/c1-6-12(4)10-13(5)9-7-8-11(2)3/h11-13H,6-10H2,1-5H3	2,6,8-trimethyldecane		chebi:18310		cas	62108-26-3;	;hmdb	HMDB30307;	;pmid	24260553;	;formula	C13H28
chebi:4911				etoposide		Lastet	Vepesid	etoposide	(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside	588.55660	Eposin	9-((4,6-O-Ethylidine-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,4-dimethyloxyphenyl)furo(3',4'':6,7)naptho-(2,3-d)-1,3-dioxol-6(5aH)-one	trans-Etoposide	[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3OCOc3cc1[C@H]2O[C@@H]1O[C@@H]2CO[C@@H](C)O[C@H]2[C@H](O)[C@H]1O	Toposar	Etopophos	VJJPUSNTGOMMGY-MRVIYFEKSA-N	Etoposide	Etoposido	VP-16	etoposidum	4'-Demethylepipodophyllotoxin 9-(4,6-O-(R)-ethylidene-beta-D-glucopyranoside)	InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1	4-demethylepipodophyllotoxin beta-D-ethylideneglucoside	C29H32O13	(-)-etoposide		chebi:22798		wikipedia	Etoposide;	;lincs	LSM-6348;	;kegg	C01576	D00125;	;formula	C29H32O13;	;drugbank	DB00773;	;cas	33419-42-0;	;patent	US3524844
chebi:104985				LSM-16348		523.068	C28H29ClN3O3S	CCC[N+]1=CN(C2=CC=CC=C21)C(C(=O)C3=CC(=C(C=C3)OC)OC)C(=S)NC4=C(C(=CC=C4)Cl)C	InChI=1S/C28H28ClN3O3S/c1-5-15-31-17-32(23-12-7-6-11-22(23)31)26(28(36)30-21-10-8-9-20(29)18(21)2)27(33)19-13-14-24(34-3)25(16-19)35-4/h6-14,16-17,26H,5,15H2,1-4H3/p+1	KDKYHLKGBVCGMU-UHFFFAOYSA-O		chebi:76224		lincs	LSM-16348;	;formula	C28H29ClN3O3S
chebi:29064		chebi:18947	chebi:11177	chebi:552		1,6,6-trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one		CC1(C)OC2(C)CCC1CC(=O)O2	1,6,6-trimethyl-2,7-dioxabicyclo-[3.2.2]nonan-3-one	C10H16O3	KAUZXNDCPVMFCH-UHFFFAOYSA-N	184.23224	1,6,6-trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one	1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one	InChI=1S/C10H16O3/c1-9(2)7-4-5-10(3,13-9)12-8(11)6-7/h7H,4-6H2,1-3H3		chebi:25579		kegg	C04718;	;formula	C10H16O3
chebi:82881				N-acylthexadecasphinganine		CCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O	C17H34NO3R	hexadecadihydroceramide	N-acylhexadecasphinganine	N-acylhexadecadihydrosphingosine		chebi:17761		formula	C17H34NO3R
chebi:90445				alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-alpha-D-GalpNAc		Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-6(Galbeta1-3)GalNAcalpha	VXGLDRPROCJYLP-NYQSVDNESA-N	C53H88N4O39	InChI=1S/C53H88N4O39/c1-13(63)54-25-17(67)5-53(52(82)83,96-44(25)29(69)18(68)6-58)85-12-24-31(71)37(77)39(79)50(91-24)92-42-22(10-62)90-48(27(35(42)75)56-15(3)65)95-45-32(72)20(8-60)88-51(40(45)80)93-41-21(9-61)89-47(26(34(41)74)55-14(2)64)84-11-23-33(73)43(28(46(81)86-23)57-16(4)66)94-49-38(78)36(76)30(70)19(7-59)87-49/h17-51,58-62,67-81H,5-12H2,1-4H3,(H,54,63)(H,55,64)(H,56,65)(H,57,66)(H,82,83)/t17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32-,33-,34+,35+,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,46-,47+,48-,49-,50-,51-,53+/m0/s1	1405.271	[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)OC[C@H]6O[C@@H]([C@@H]([C@H]([C@H]6O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)NC(=O)C)O)NC(C)=O)O)O)NC(C)=O)O	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactopyranose	N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-alpha-D-galactosamine	alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-[beta-D-Gal-(1->3)]-alpha-D-GalNAc	Neu5Aca2-6Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-6(Galb1-3)GalNAca				pmid	25568069;	;formula	C53H88N4O39
chebi:91228				2,2-dihydroxyspirilloxanthin		C(=C(\\C=C\\CC(OC)(C)C)/C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(C(OC)(C)C)(O)O)\\C)\\C)\\C)/C)/C	2,2-dihydroxyspirilloxanthin	spirilloxanthin-2,2-diol	(3E,3'E)-1,1'-dimethoxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-caroten-2,2-diol	628.925	C42H60O4	XUYXCIAFJRLHMN-GWSMOWMWSA-N	InChI=1S/C42H60O4/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-32-40(7,8)45-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-33-42(43,44)41(9,10)46-12/h13-31,33,43-44H,32H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,33-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+		chebi:63734	chebi:35329		metacyc	CPD-16862;	;formula	C42H60O4
chebi:84715				beta-D-galactosyl-(1<->1')-N-[(17Z)-hexacosenoyl]sphinganine		CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\\C=C/CCCCCCCC	InChI=1S/C50H97NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,43-45,47-50,52-53,55-57H,3-16,19-42H2,1-2H3,(H,51,54)/b18-17-/t43-,44+,45+,47-,48-,49+,50+/m0/s1	N-(17Z-hexacosenoyl)-1-beta-galactosyl-sphinganine	840.30710	BSRSUMIOOGETSD-AJVWIRKFSA-N	GalCer(d18:0/26:1)	(17Z)-N-[(2S,3R)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadecan-2-yl]hexacos-17-enamide	C50H97NO8		chebi:82920		formula	C50H97NO8;	;lipid_maps_instance	LMSP0501AC16
chebi:84311				bacilysin zwitterion		bacilysin	270.28170	InChI=1S/C12H18N2O5/c1-5(13)11(16)14-7(12(17)18)4-6-2-3-8(15)10-9(6)19-10/h5-7,9-10H,2-4,13H2,1H3,(H,14,16)(H,17,18)/t5-,6-,7-,9+,10-/m0/s1	C[C@H]([NH3+])C(=O)N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C([O-])=O	C12H18N2O5	(2S)-2-{[(2S)-2-azaniumylpropanoyl]amino}-3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]hept-2-yl]propanoate	XFOUAXMJRHNTOP-PFQXTLEHSA-N		chebi:60466		metacyc	CPD-17508;	;formula	C12H18N2O5
chebi:112002				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(2-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C28H36N4O5/c1-18-15-32(26(33)14-21-7-5-6-12-29-21)19(2)17-37-24-11-10-22(30-27(34)20-8-9-20)13-23(24)28(35)31(3)16-25(18)36-4/h5-7,10-13,18-20,25H,8-9,14-17H2,1-4H3,(H,30,34)/t18-,19+,25+/m1/s1	HCZWFODQKFSZHJ-WYEJZRMESA-N	508.610	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CC=CC=N4	C28H36N4O5		chebi:24995		lincs	LSM-23415;	;formula	C28H36N4O5
chebi:120612				3-chloro-N-[3-nitro-5-(2-pyridinylthio)phenyl]benzamide		C18H12ClN3O3S	InChI=1S/C18H12ClN3O3S/c19-13-5-3-4-12(8-13)18(23)21-14-9-15(22(24)25)11-16(10-14)26-17-6-1-2-7-20-17/h1-11H,(H,21,23)	C1=CC=NC(=C1)SC2=CC(=CC(=C2)[N+](=O)[O-])NC(=O)C3=CC(=CC=C3)Cl	RRNHSCGHVCZZII-UHFFFAOYSA-N	385.826		chebi:22702		lincs	LSM-32055;	;formula	C18H12ClN3O3S
chebi:131289				2-methyl-N-(2,3,4,5,6-pentafluorophenyl)-3-furancarboxamide		InChI=1S/C12H6F5NO2/c1-4-5(2-3-20-4)12(19)18-11-9(16)7(14)6(13)8(15)10(11)17/h2-3H,1H3,(H,18,19)	291.174	C12H6F5NO2	CC1=C(C=CO1)C(=O)NC2=C(C(=C(C(=C2F)F)F)F)F	XCBYXSKHHFELCN-UHFFFAOYSA-N				lincs	LSM-28366;	;formula	C12H6F5NO2
chebi:70536				rel-12-O-Octanoylphorbol-13-acetate		532.66560	SGGSFXYVDVXEDS-UZDJWKIJSA-N	[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCCCCCC)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C	InChI=1S/C30H44O8/c1-7-8-9-10-11-12-23(33)37-26-18(3)29(36)21(24-27(5,6)30(24,26)38-19(4)32)14-20(16-31)15-28(35)22(29)13-17(2)25(28)34/h13-14,18,21-22,24,26,31,35-36H,7-12,15-16H2,1-6H3/t18-,21+,22-,24-,26-,28-,29-,30-/m1/s1	C30H44O8		chebi:37532		pmid	21049973;	;formula	C30H44O8
chebi:130260				LSM-41809		XJAHBTLOJHBYDS-AEFFLSMTSA-N	CCC(=O)N1CC2(C1)[C@H]([C@H](N2S(=O)(=O)C)CO)C3=CC=C(C=C3)C=CC	378.488	C19H26N2O4S	InChI=1S/C19H26N2O4S/c1-4-6-14-7-9-15(10-8-14)18-16(11-22)21(26(3,24)25)19(18)12-20(13-19)17(23)5-2/h4,6-10,16,18,22H,5,11-13H2,1-3H3/t16-,18+/m1/s1				lincs	LSM-41809;	;formula	C19H26N2O4S
chebi:28959		chebi:18852	chebi:475		1,1-dichloro-2-(4-chloro-2,3-dihydroxyphenyl)-2-(4-chlorophenyl)ethylene		FLLUEFJGXSALFO-UHFFFAOYSA-N	350.02292	3-chloro-6-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene-1,2-diol	1,1-Dichloro-2-(dihydroxy-4'-chlorophenyl)-2-(4'-chlorophenyl)ethylene	InChI=1S/C14H8Cl4O2/c15-8-3-1-7(2-4-8)11(14(17)18)9-5-6-10(16)13(20)12(9)19/h1-6,19-20H	Oc1c(Cl)ccc(c1O)C(=C(Cl)Cl)c1ccc(Cl)cc1	C14H8Cl4O2				um-bbd_compid	c0414;	;kegg	C06644;	;formula	C14H8Cl4O2
chebi:120180				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]-2-phenylacetamide		C1C[C@H]([C@H](O[C@@H]1CC(=O)N2CCOCC2)CO)NC(=O)CC3=CC=CC=C3	InChI=1S/C20H28N2O5/c23-14-18-17(21-19(24)12-15-4-2-1-3-5-15)7-6-16(27-18)13-20(25)22-8-10-26-11-9-22/h1-5,16-18,23H,6-14H2,(H,21,24)/t16-,17+,18+/m0/s1	C20H28N2O5	CLBFLRMDTNZFIM-RCCFBDPRSA-N	376.447				lincs	LSM-31623;	;formula	C20H28N2O5
chebi:107446				1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propyl-4-triazolecarboxamide		InChI=1S/C22H21FN8O3/c1-2-4-18-19(26-30-31(18)21-20(24)28-34-29-21)22(32)27-25-12-15-5-3-6-17(11-15)33-13-14-7-9-16(23)10-8-14/h3,5-12H,2,4,13H2,1H3,(H2,24,28)(H,27,32)	CCCC1=C(N=NN1C2=NON=C2N)C(=O)NN=CC3=CC(=CC=C3)OCC4=CC=C(C=C4)F	464.453	C22H21FN8O3	PEUDXRHCFBVMTL-UHFFFAOYSA-N		chebi:35618		lincs	LSM-18801;	;formula	C22H21FN8O3
chebi:86734				lignin cw compound-204		C12H16O4	CC(C=1C=CC(=C(C1)OC)OC)OC(C)=O	NXKAOIDCJCDCMD-UHFFFAOYSA-N	224.104858992	InChI=1S/C12H16O4/c1-8(16-9(2)13)10-5-6-11(14-3)12(7-10)15-4/h5-8H,1-4H3		chebi:33308		formula	C12H16O4
chebi:101728				3-fluoro-N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		CFNBOAHXJHVCOD-SAHWJRBASA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C	457.539	C25H32FN3O4	InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-10-9-20(27-24(30)18-7-6-8-19(26)11-18)12-21(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23-/m1/s1		chebi:24995		lincs	LSM-13090;	;formula	C25H32FN3O4
chebi:99142				(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		552.609	CCCNC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)OC[C@H]1C)C)OC)C	InChI=1S/C23H35F3N4O6S/c1-6-9-27-22(32)30-11-15(2)20(35-5)12-29(4)21(31)18-8-7-17(10-19(18)36-13-16(30)3)28-37(33,34)14-23(24,25)26/h7-8,10,15-16,20,28H,6,9,11-14H2,1-5H3,(H,27,32)/t15-,16+,20-/m0/s1	C23H35F3N4O6S	LVUSIZZVUUASSP-YRNRMSPPSA-N		chebi:24995		lincs	LSM-10521;	;formula	C23H35F3N4O6S
chebi:5779				hydrocodone		3-methoxy-17-methyl-4,5alpha-epoxymorphinan-6-one	Hydroconum	Hydrocone	Hydrocodon	[H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45	Hydrocodone	(-)-Dihydrocodeinone	hydrocodonum	hydrocodone	InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1	Idrocodone	4,5-alpha-Epoxy-3-methoxy-17-methylmorphinan-6-one	C18H21NO3	hidrocodona	LLPOLZWFYMWNKH-CMKMFDCUSA-N	299.36420	Dihydrocodeinone				wikipedia	Hydrocodone;	;beilstein	94193;	;kegg	C08024	D08045;	;formula	C18H21NO3;	;drugbank	DB00956;	;cas	125-29-1;	;patent	DE415097	US2715626	DE623821;	;reaxys	94193;	;pmid	3211162
chebi:110365				N-[(1S,3S,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)N5CCC6=CC=CC=C6C5	C28H32N2O5	HDZKHFXEQLFVHO-CRZMAGMNSA-N	InChI=1S/C28H32N2O5/c31-16-25-28-23(22-12-20(7-8-24(22)35-28)29-26(32)11-17-5-6-17)13-21(34-25)14-27(33)30-10-9-18-3-1-2-4-19(18)15-30/h1-4,7-8,12,17,21,23,25,28,31H,5-6,9-11,13-16H2,(H,29,32)/t21-,23-,25-,28+/m0/s1	476.565				lincs	LSM-21814;	;formula	C28H32N2O5
chebi:111080				N-[(3S,9R,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26+,32+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4	C35H44N4O6	IDICBOGPMQOFGC-XPZOENDESA-N	616.748		chebi:24995		lincs	LSM-22523;	;formula	C35H44N4O6
chebi:31801				Maxacalcitol		C26H42O4	Maxacalcitol				cas	103909-75-7;	;kegg	D01098;	;formula	C26H42O4
chebi:36125				cyclitol carboxylic acid anion		cyclitol carboxylic acid anions		chebi:35757		
chebi:93779				5-[3-(benzenesulfonamido)phenyl]-N-hydroxypent-2-en-4-ynamide		C17H14N2O4S	InChI=1S/C17H14N2O4S/c20-17(18-21)12-5-4-7-14-8-6-9-15(13-14)19-24(22,23)16-10-2-1-3-11-16/h1-3,5-6,8-13,19,21H,(H,18,20)	C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C#CC=CC(=O)NO	QRPSQQUYPMFERG-UHFFFAOYSA-N	342.371		chebi:35358		lincs	LSM-4290;	;formula	C17H14N2O4S
chebi:126278				(6R,7S,8S)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C21H24N2O4/c1-27-13-20(26)22-10-17-21(18(12-24)23(17)19(25)11-22)16-8-6-15(7-9-16)5-4-14-2-3-14/h6-9,14,17-18,21,24H,2-3,10-13H2,1H3/t17-,18+,21-/m0/s1	COCC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4	C21H24N2O4	KVDPTJOHHVUPNF-UEXGIBASSA-N	368.427				lincs	LSM-37844;	;formula	C21H24N2O4
chebi:110885				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3	InChI=1S/C31H51N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h15-16,18,22-25,29,35H,7-14,17,19-21H2,1-6H3/t22-,23-,24+,29+/m0/s1	545.755	C31H51N3O5	QUSLWNNTNFDPAB-PHBCIFJZSA-N		chebi:24995		lincs	LSM-22329;	;formula	C31H51N3O5
chebi:52797				ATTO 565 para-isomer(1+)		CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3cc(ccc3C(O)=O)C(O)=O)cc12	InChI=1S/C31H30N2O5/c1-3-32-11-5-7-18-13-23-27(16-25(18)32)38-28-17-26-19(8-6-12-33(26)4-2)14-24(28)29(23)22-15-20(30(34)35)9-10-21(22)31(36)37/h9-10,13-17H,3-8,11-12H2,1-2H3,(H-,34,35,36,37)/p+1	6-(2,5-dicarboxyphenyl)-1,11-diethyl-3,4,8,9,10,11-hexahydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium	CWNKPXFFZSWCLF-UHFFFAOYSA-O	C31H31N2O5	511.58820		chebi:35692		formula	C31H31N2O5
chebi:93996				2-(4-chlorophenoxy)-N-[[4-(3-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]acetamide		C1=CC(=CC(=C1)Cl)N2C(=NNC2=S)CNC(=O)COC3=CC=C(C=C3)Cl	RSTJVYHCBUUBTE-UHFFFAOYSA-N	InChI=1S/C17H14Cl2N4O2S/c18-11-4-6-14(7-5-11)25-10-16(24)20-9-15-21-22-17(26)23(15)13-3-1-2-12(19)8-13/h1-8H,9-10H2,(H,20,24)(H,22,26)	409.291	C17H14Cl2N4O2S				lincs	LSM-4581;	;formula	C17H14Cl2N4O2S
chebi:7101				N(5)-[(Z)-amino(hydroxyimino)methyl]ornithine		190.20052	NC(CCCN\\C(N)=N/O)C(O)=O	C6H14N4O3	N-(omega)-Hydroxyarginine	FQWRAVYMZULPNK-UHFFFAOYSA-N	InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)	N(5)-[(Z)-amino(hydroxyimino)methyl]ornithine		chebi:47826		kegg	C05933;	;formula	C6H14N4O3
chebi:115735				N'-[(2-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-4-methyl-3-nitrobenzenesulfonohydrazide		CC1=C(C=C(C=C1)S(=O)(=O)NNC=C2C=CC(=O)C=C2O)[N+](=O)[O-]	NCJBBMNHNHFWSA-UHFFFAOYSA-N	C14H13N3O6S	InChI=1S/C14H13N3O6S/c1-9-2-5-12(7-13(9)17(20)21)24(22,23)16-15-8-10-3-4-11(18)6-14(10)19/h2-8,15-16,19H,1H3	351.336		chebi:35358		lincs	LSM-27192;	;formula	C14H13N3O6S
chebi:126723				1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		554.660	InChI=1S/C28H34N4O6S/c1-18-15-32(19(2)17-33)27(34)23-14-21(30-39(4,36)37)12-13-25(23)38-26(18)16-31(3)28(35)29-24-11-7-9-20-8-5-6-10-22(20)24/h5-14,18-19,26,30,33H,15-17H2,1-4H3,(H,29,35)/t18-,19+,26-/m0/s1	C28H34N4O6S	MYLZFEJTJGFFCG-ANSQWYIGSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO				lincs	LSM-38286;	;formula	C28H34N4O6S
chebi:129608				N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		498.636	InChI=1S/C27H34N2O5S/c1-19-16-29(20(2)18-30)35(32,33)26-14-13-23(21-9-7-8-10-21)15-24(26)34-25(19)17-28(3)27(31)22-11-5-4-6-12-22/h4-6,9,11-15,19-20,25,30H,7-8,10,16-18H2,1-3H3/t19-,20-,25-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4)[C@@H](C)CO	UFCPYRWCPDLGEX-RLSLOFABSA-N	C27H34N2O5S		chebi:22702		lincs	LSM-41159;	;formula	C27H34N2O5S
chebi:59335				4-methylpropiophenone		1-(p-tolyl)propan-1-one	1-(4-methylphenyl)propan-1-one	C10H12O	CCC(=O)c1ccc(C)cc1	p-Tolyl ethyl ketone	PATYHUUYADUHQS-UHFFFAOYSA-N	InChI=1S/C10H12O/c1-3-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3	p-methylpropiophenone	4'-Methylpropiophenone	148.20170		chebi:26292		cas	5337-93-9;	;beilstein	2042137;	;formula	C10H12O
chebi:115635				N-[4-bromo-3-(trifluoromethyl)phenyl]-2,4,6-trimethylbenzamide		386.206	InChI=1S/C17H15BrF3NO/c1-9-6-10(2)15(11(3)7-9)16(23)22-12-4-5-14(18)13(8-12)17(19,20)21/h4-8H,1-3H3,(H,22,23)	C17H15BrF3NO	AQKGMHKALMBSDU-UHFFFAOYSA-N	CC1=CC(=C(C(=C1)C)C(=O)NC2=CC(=C(C=C2)Br)C(F)(F)F)C		chebi:22702		lincs	LSM-27092;	;formula	C17H15BrF3NO
chebi:75270				nimustine		272.69200	nimustina	C9H13ClN6O2	nimustinum	3-(4-Amino-2-methyl-5-pyrimidinyl)methyl-1-(2-chloroethyl)-1-nitrosourea	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea	VFEDRRNHLBGPNN-UHFFFAOYSA-N	InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14)	Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1	1-(4-Amino-2-methyl-5-pyrimidinyl)methyl-3-(2-chloroethyl)-3-nitrosourea	nimustine				wikipedia	Nimustine;	;beilstein	685903;	;kegg	D08276;	;formula	C9H13ClN6O2;	;cas	42471-28-3;	;pmid	23228988	23106822	21420247	23912878	23578789	23651604;	;reaxys	685903
chebi:100129				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		IKYPBPDRSBKALY-DPZBCOQUSA-N	C29H30N2O7	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC=C(C=C2)OC3=CC=CC=C3)CO)NC(=O)C4=CC5=C(C=C4)OCO5	518.559	InChI=1S/C29H30N2O7/c32-17-27-24(31-29(34)20-8-13-25-26(14-20)36-18-35-25)12-11-23(38-27)15-28(33)30-16-19-6-9-22(10-7-19)37-21-4-2-1-3-5-21/h1-10,13-14,23-24,27,32H,11-12,15-18H2,(H,30,33)(H,31,34)/t23-,24-,27-/m0/s1		chebi:35618		lincs	LSM-11508;	;formula	C29H30N2O7
chebi:98119				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		501.575	InChI=1S/C29H31N3O5/c33-18-26-29-24(16-22(36-26)17-27(34)31-13-10-19-4-2-1-3-5-19)23-15-21(6-7-25(23)37-29)32-28(35)14-20-8-11-30-12-9-20/h1-9,11-12,15,22,24,26,29,33H,10,13-14,16-18H2,(H,31,34)(H,32,35)/t22-,24+,26-,29-/m0/s1	VAXWNMUXFDPDKL-GEHYGMCHSA-N	C29H31N3O5	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCCC5=CC=CC=C5				lincs	LSM-9498;	;formula	C29H31N3O5
chebi:100551				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C28H34N2O7	COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	510.580	InChI=1S/C28H34N2O7/c1-34-23-5-3-2-4-18(23)15-29-26(32)14-20-13-22-21-12-19(30-28(33)17-8-10-35-11-9-17)6-7-24(21)37-27(22)25(16-31)36-20/h2-7,12,17,20,22,25,27,31H,8-11,13-16H2,1H3,(H,29,32)(H,30,33)/t20-,22+,25+,27-/m1/s1	FSAONXZLMNAVLZ-ISSPKVJFSA-N				lincs	LSM-11925;	;formula	C28H34N2O7
chebi:8236				Piperdial		XXMVNOYKYOCDTD-OMRNGCIESA-N	Piperdial	250.334	C[C@H]1C=C(C=O)[C@H](C=O)[C@@H](O)[C@@H]2CC(C)(C)C[C@H]12	C15H22O3	InChI=1S/C15H22O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,7-9,11-14,18H,5-6H2,1-3H3/t9-,11+,12+,13-,14-/m0/s1		chebi:35681		cas	100288-36-6;	;kegg	C09711;	;knapsack	C00003174;	;formula	C15H22O3
chebi:100378				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[2-(1-pyrrolidinyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		585.762	KRBOYVJOHNAAFC-WHAQVLKXSA-N	InChI=1S/C33H39N5O3S/c1-33(2,3)42(41)38-22-27-20-28(32(40)35-14-17-37-15-4-5-16-37)36-31(30(27)29(38)13-18-39)26-8-6-7-25(19-26)24-11-9-23(21-34)10-12-24/h6-12,19-20,29,39H,4-5,13-18,22H2,1-3H3,(H,35,40)/t29-,42-/m0/s1	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCCN5CCCC5	C33H39N5O3S		chebi:18379		lincs	LSM-11753;	;formula	C33H39N5O3S
chebi:63939				sodium tungstate dihydrate		O.O.[Na+].[Na+].[O-][W]([O-])(=O)=O	sodium dioxido(dioxo)tungsten--water (1/2)	Tungstic acid, sodium salt, dihydrate	sodium tungstate(VI) dihydrate	sodium orthotungstate dihydrate	H4Na2O6W	WPZFLQRLSGVIAA-UHFFFAOYSA-N	329.85000	InChI=1S/2Na.2H2O.4O.W/h;;2*1H2;;;;;/q2*+1;;;;;2*-1;	Na2WO4.2H2O				cas	10213-10-2;	;wikipedia	Sodium_tungstate;	;reaxys	13157884;	;formula	H4Na2O6W
chebi:3766				clozapine		N1=C(C2=CC=CC=C2NC3=CC=C(C=C13)Cl)N4CCN(CC4)C	C18H19ClN4	8-chloro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine	QZUDBNBUXVUHMW-UHFFFAOYSA-N	326.824	Clozapine	clozapinum	Clozapin	clozapina	clozapine	InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3				wikipedia	Clozapine;	;cas	5786-21-0;	;kegg	C06924	D00283;	;hmdb	HMDB14507;	;formula	C18H19ClN4;	;patent	US3539573	FR1334944	NL293201;	;beilstein	0764984;	;drugbank	DB00363;	;pmid	18690109	18766167	20825390	24219174;	;reaxys	764984
chebi:29802				dinitrogen pentaoxide		dinitrooxidane	108.01040	O2NONO2	[O-][N+](=O)O[N+]([O-])=O	Salpetersaeureanhydrid	Distickstoffpentoxid	N2O5	dinitrogen pentoxide	dinitrogen pentaoxide	InChI=1S/N2O5/c3-1(4)7-2(5)6	mu-oxido-bis(dioxidonitrogen)	ZWWCURLKEXEFQT-UHFFFAOYSA-N				cas	10102-03-1;	;gmelin	2466;	;formula	N2O5
chebi:38010				apazone		MPHPHYZQRGLTBO-UHFFFAOYSA-N	Azapropazone	C16H20N4O2	5-(dimethylamino)-9-methyl-2-propyl-1H-pyrazolo[1,2-a][1,2,4]benzotriazine-1,3(2H)-dione	azapropazona	azapropazonum	CCCC1C(=O)N2N(C1=O)c1cc(C)ccc1N=C2N(C)C	3-Dimethylamino-7-methyl-1,2-(n-propylmalonyl)-1,2-dihydro-1,2,4-benzotriazine	300.35576	1,2-Dihydro-3-dimethylamino-7-methyl-1,2-(propylmalonyl)-1,2,4-benzotriazine	Azapropazon	InChI=1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3	5-(Dimethylamino)-9-methyl-2-propyl-1H-pyrazolo(1,2-a)(1,2,4)benzotriazine-1,3(2H)-dione				beilstein	623763;	;lincs	LSM-5132;	;kegg	D02966;	;formula	C16H20N4O2;	;drugbank	DB07402;	;cas	13539-59-8;	;patent	FR1440629	US348024	US3349088;	;reaxys	623763
chebi:77769				3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone(1-)		C17H13O8	COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c([O-])c1O	3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone	WGWGXVOAFMLMJZ-UHFFFAOYSA-M	345.28090	InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)13(11)20)15(22)17(24-2)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3/p-1	2-(3,4-dihydroxyphenyl)-6-hydroxy-3,7-dimethoxy-4-oxo-4H-chromen-5-olate				formula	C17H13O8
chebi:129479				[(3aR,4R,9bR)-8-[2-(2-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone		444.474	C1CN([C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C#CC4=CC=CC=C4F)CO)C(=O)C5=CC=C(C=C5)F	InChI=1S/C27H22F2N2O2/c28-20-10-8-19(9-11-20)27(33)31-14-13-21-25(16-32)30-24-12-6-17(15-22(24)26(21)31)5-7-18-3-1-2-4-23(18)29/h1-4,6,8-12,15,21,25-26,30,32H,13-14,16H2/t21-,25+,26-/m1/s1	C27H22F2N2O2	UGTAUZFIGPKEPI-QGUKFAFCSA-N				lincs	LSM-41030;	;formula	C27H22F2N2O2
chebi:5445		chebi:24343	chebi:387614		glyceraldehyde		2,3-Dihydroxypropionaldehyde	glyceric aldehyde	gliceraldehido	Aldotriose	Glyceraldehyd	glycerinformal	MNQZXJOMYWMBOU-UHFFFAOYSA-N	Glycerose	[H]C(=O)C(O)CO	Glycerinaldehyd	C3H6O3	glycerose	(+-)-glyceraldehyde	2,3-Dihydroxypropanal	glycerinaldehyde	DL-glyceraldehyde	InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2	alpha,beta-dihydroxypropionaldehyde	glyceraldehyde	2,3-dihydroxypropanal	Glyzerinaldehyd	Glyceraldehyde	90.07794		chebi:33914		wikipedia	Glyceraldehyde;	;kegg	C02154;	;formula	C3H6O3;	;beilstein	635844;	;metacyc	CPD0-1551;	;knapsack	C00007413;	;reaxys	635844;	;cas	367-47-5	56-82-6;	;hmdb	HMDB01051;	;gmelin	164389;	;drugbank	DB02536;	;pmid	18087047	9506998	18791692	23543734	21707087	20371493	18256486
chebi:70232				Argutin A		(2R,5S,6S,8R,9R,10S,18R,19S)-18,19-diacetoxy-18,19-epoxy-2-[(2?'Z,4?'E)-decadienoyloxy]-6-hydroxycleroda-3,12(E),14-triene	InChI=1S/C34H48O8/c1-8-10-11-12-13-14-15-16-30(38)41-26-20-27-31(39-24(5)35)42-32(40-25(6)36)34(27)28(21-26)33(7,18-17-22(3)9-2)23(4)19-29(34)37/h9,13-17,20,23,26,28-29,31-32,37H,2,8,10-12,18-19,21H2,1,3-7H3/b14-13+,16-15-,22-17+/t23-,26+,28+,29+,31+,32-,33-,34-/m1/s1	[H][C@@]12C[C@@H](OC(=O)\\C=C/C=C/CCCCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)C[C@@H](C)[C@@]2(C)C\\C=C(/C)C=C)OC(C)=O	C34H48O8	584.74010	STQXAQGQWCMXAF-MXHFUZJLSA-N				pmid	21067210;	;formula	C34H48O8
chebi:90609				L-leucine 4-methoxy-2-naphthylamide		(2S)-2-amino-N-(4-methoxynaphthalen-2-yl)-4-methylpentanamide	N-(4-methoxy-2-naphthyl)-L-leucinamide	InChI=1S/C17H22N2O2/c1-11(2)8-15(18)17(20)19-13-9-12-6-4-5-7-14(12)16(10-13)21-3/h4-7,9-11,15H,8,18H2,1-3H3,(H,19,20)/t15-/m0/s1	C17H22N2O2	MVVPAYGKZXZGRC-HNNXBMFYSA-N	N(C([C@H](CC(C)C)N)=O)C=1C=C(C2=C(C1)C=CC=C2)OC	N-(4-methoxynaphthalen-2-yl)-L-leucinamide	286.369		chebi:35618	chebi:22475		reaxys	3148656;	;formula	C17H22N2O2
chebi:31507				2,2-diphenyl-4-piperidinomethyl-1,3-dioxolane methiodide		C22H28NO2.I	Diphenylpiperidinomethyldioxolan iodide				cas	21216-78-4;	;kegg	D01600;	;formula	C22H28NO2.I
chebi:110956				1-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C29H42N4O5	InChI=1S/C29H42N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,34H,8-10,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21+,22-,27-/m0/s1	526.669	HNFJEPMYRFFBAZ-RJESQKRESA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-22400;	;formula	C29H42N4O5
chebi:46527				3-[(4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-\{3-[(1,3-thiazol-2-ylamino)carbonyl]benzyl\}-1,3-diazepan-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide		[4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-DIYL] BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE]	C41H38N6O5S2	3,3'-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepane-1,3-diyl]dimethanediyl}bis(N-1,3-thiazol-2-ylbenzamide)	758.90986		chebi:22702		pdbechem	XV6;	;formula	C41H38N6O5S2
chebi:126791				N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO	732.793	C39H43F3N6O5	YPKBHAMQCQAOQB-YJYIJQSESA-N	InChI=1S/C39H43F3N6O5/c1-24-20-48(25(2)23-49)36(50)19-28-18-31(45-38(52)44-30-14-12-29(13-15-30)39(40,41)42)16-17-34(28)53-35(24)22-47(3)21-26-8-10-27(11-9-26)37(51)46-33-7-5-4-6-32(33)43/h4-18,24-25,35,49H,19-23,43H2,1-3H3,(H,46,51)(H2,44,45,52)/t24-,25-,35-/m1/s1		chebi:22702		lincs	LSM-38354;	;formula	C39H43F3N6O5
chebi:109355				N-(2-furanylmethyl)-3-(2,4,8,10-tetramethyl-3-pyrido[2,3]pyrazolo[2,4-a]pyrimidinyl)propanamide		IXTLASJDWBHVIU-UHFFFAOYSA-N	377.440	C21H23N5O2	InChI=1S/C21H23N5O2/c1-12-10-13(2)23-20-19(12)21-24-14(3)17(15(4)26(21)25-20)7-8-18(27)22-11-16-6-5-9-28-16/h5-6,9-10H,7-8,11H2,1-4H3,(H,22,27)	CC1=CC(=NC2=NN3C(=C(C(=NC3=C12)C)CCC(=O)NCC4=CC=CO4)C)C				lincs	LSM-20753;	;formula	C21H23N5O2
chebi:114544				4,6-diphenyl-N-(3-pyridinylmethylideneamino)-2-pyrimidinamine		InChI=1S/C22H17N5/c1-3-9-18(10-4-1)20-14-21(19-11-5-2-6-12-19)26-22(25-20)27-24-16-17-8-7-13-23-15-17/h1-16H,(H,25,26,27)	C22H17N5	351.405	QYRFUAMRNAKEET-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=CC(=NC(=N2)NN=CC3=CN=CC=C3)C4=CC=CC=C4				lincs	LSM-26005;	;formula	C22H17N5
chebi:18199		chebi:13462	chebi:9833	chebi:22126		UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine		IMWOXEZVYQDRDF-MCZXNMLPSA-N	InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/t15-,16+,17-,18-,20-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1	UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine	C41H65N9O28P2	UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine	1193.94580	UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O	UDP-Mur2Ac-L-Ala-gamma-D-Glu-A2pm-D-Ala-D-Ala		chebi:35257		kegg	C04882;	;reaxys	10760092;	;formula	C41H65N9O28P2
chebi:102240				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenoxybenzenesulfonamide		NZYQBFQVYSNMPI-CJYOKPGZSA-N	553.672	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C29H35N3O6S/c1-20-17-30-21(2)19-37-27-16-22(10-15-26(27)29(33)32(3)18-28(20)36-4)31-39(34,35)25-13-11-24(12-14-25)38-23-8-6-5-7-9-23/h5-16,20-21,28,30-31H,17-19H2,1-4H3/t20-,21-,28+/m1/s1	C29H35N3O6S		chebi:35618		lincs	LSM-13596;	;formula	C29H35N3O6S
chebi:120644				N-[[3-[(2-chlorophenyl)hydrazinylidene]-6-oxo-1-cyclohexa-1,4-dienyl]methylideneamino]carbamic acid methyl ester		InChI=1S/C15H13ClN4O3/c1-23-15(22)20-17-9-10-8-11(6-7-14(10)21)18-19-13-5-3-2-4-12(13)16/h2-9,19H,1H3,(H,20,22)	FGRAPTAFGJERSF-UHFFFAOYSA-N	COC(=O)NN=CC1=CC(=NNC2=CC=CC=C2Cl)C=CC1=O	C15H13ClN4O3	332.742				lincs	LSM-32086;	;formula	C15H13ClN4O3
chebi:109064				1-[5-[[anilino(oxo)methyl]amino]-1,3-dimethyl-2-oxo-4-imidazolidinyl]-3-phenylurea		InChI=1S/C19H22N6O3/c1-24-15(22-17(26)20-13-9-5-3-6-10-13)16(25(2)19(24)28)23-18(27)21-14-11-7-4-8-12-14/h3-12,15-16H,1-2H3,(H2,20,22,26)(H2,21,23,27)	UDAQTAXNUHMCIL-UHFFFAOYSA-N	C19H22N6O3	382.417	CN1C(C(N(C1=O)C)NC(=O)NC2=CC=CC=C2)NC(=O)NC3=CC=CC=C3				lincs	LSM-20462;	;formula	C19H22N6O3
chebi:77422				(R)-citalopram hydrobromide		InChI=1S/C20H21FN2O.BrH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;/h4-9,12H,3,10-11,14H2,1-2H3;1H/t20-;/m1./s1	3-[(1R)-5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium bromide	405.30400	(R)-citalopram.HBr	(R)-(-)-citalopram hydrobromide	WIHMBLDNRMIGDW-VEIFNGETSA-N	C20H22BrFN2O	(1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide	Br.CN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1	(R)-citalopram HBr				reaxys	24050081;	;formula	C20H22BrFN2O
chebi:73054				O-dodecanoylcarnitine		3-(dodecanoyloxy)-4-(trimethylammonio)butanoate	FUJLYHJROOYKRA-UHFFFAOYSA-N	InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3	343.50140	C19H37NO4	CCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	dodecanoylcarnitine	lauroylcarnitine	O-lauroylcarnitine	3-(dodecanoyloxy)-4-(trimethylazaniumyl)butanoate		chebi:17387	chebi:87659		reaxys	4147608;	;formula	C19H37NO4;	;pmid	23315938
chebi:127806				1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		554.660	C28H34N4O6S	InChI=1S/C28H34N4O6S/c1-18-15-32(19(2)17-33)27(34)23-14-21(30-39(4,36)37)12-13-25(23)38-26(18)16-31(3)28(35)29-24-11-7-9-20-8-5-6-10-22(20)24/h5-14,18-19,26,30,33H,15-17H2,1-4H3,(H,29,35)/t18-,19+,26-/m1/s1	MYLZFEJTJGFFCG-UYXZNNOOSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO				lincs	LSM-39362;	;formula	C28H34N4O6S
chebi:124503				N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	OICFVEIUUNSOQD-KYTVRQNUSA-N	C28H43N3O4	InChI=1S/C28H43N3O4/c1-19-15-31(20(2)18-32)27(33)14-23-13-24(29-28(34)22-7-5-4-6-8-22)11-12-25(23)35-26(19)17-30(3)16-21-9-10-21/h11-13,19-22,26,32H,4-10,14-18H2,1-3H3,(H,29,34)/t19-,20-,26+/m1/s1	485.660				lincs	LSM-35945;	;formula	C28H43N3O4
chebi:94228				1-(2-methylphenyl)-3-[[1-[4-(4-morpholinylsulfonyl)phenyl]-4-piperidinyl]methyl]urea		CC1=CC=CC=C1NC(=O)NCC2CCN(CC2)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4	NSTWEYFATCCURH-UHFFFAOYSA-N	C24H32N4O4S	472.602	InChI=1S/C24H32N4O4S/c1-19-4-2-3-5-23(19)26-24(29)25-18-20-10-12-27(13-11-20)21-6-8-22(9-7-21)33(30,31)28-14-16-32-17-15-28/h2-9,20H,10-18H2,1H3,(H2,25,26,29)				lincs	LSM-4851;	;formula	C24H32N4O4S
chebi:59746				(R)-diethylpropion		InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/t11-/m1/s1	205.29610	(R)-alpha-benzoyltriethylamine	XXEPPPIWZFICOJ-LLVKDONJSA-N	(2R)-diethylpropion	(R)-alpha-diethylaminopropiophenone	C13H19NO	(R)-amfepramone	(2R)-2-(diethylamino)-1-phenylpropan-1-one	CCN(CC)[C@H](C)C(=O)c1ccccc1		chebi:4530		formula	C13H19NO
chebi:66202				termilignan B		4-[3-(1,3-benzodioxol-5-ylmethyl)-2-methylidenebut-3-en-1-yl]phenol	294.34440	Oc1ccc(CC(=C)C(=C)Cc2ccc3OCOc3c2)cc1	InChI=1S/C19H18O3/c1-13(9-15-3-6-17(20)7-4-15)14(2)10-16-5-8-18-19(11-16)22-12-21-18/h3-8,11,20H,1-2,9-10,12H2	OUIGYUDPNSGJSX-UHFFFAOYSA-N	C19H18O3				reaxys	18567976;	;formula	C19H18O3;	;pmid	18484533
chebi:110236				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		C18H26N2O6S	InChI=1S/C18H26N2O6S/c1-3-6-19-17(22)9-12-8-14-13-7-11(20-27(2,23)24)4-5-15(13)26-18(14)16(10-21)25-12/h4-5,7,12,14,16,18,20-21H,3,6,8-10H2,1-2H3,(H,19,22)/t12-,14-,16-,18+/m0/s1	398.476	CCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	XIBRYEMUGCVBEH-WIRVQXDCSA-N		chebi:35358		lincs	LSM-21685;	;formula	C18H26N2O6S
chebi:62144				beta-D-GlcpA-(1->2)-alpha-D-Manp6Ac-(1->3)-[beta-D-Xylp-(1->2)]-alpha-D-Manp-(1->3)-[beta-D-Xylp-(1->2)]-alpha-D-Manp-(1->3)-alpha-D-Manp		beta-D-glucopyranuronosyl-(1->2)-6-O-acetyl-alpha-D-mannopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranose	SAWBTAIPPSZFSQ-CBGITOPBSA-N	InChI=1S/C42H68O36/c1-8(46)65-7-14-17(51)22(56)32(76-39-26(60)21(55)23(57)31(75-39)35(62)63)40(71-14)73-29-19(53)13(4-45)70-42(34(29)78-38-25(59)16(50)10(48)6-67-38)74-30-20(54)12(3-44)69-41(33(30)77-37-24(58)15(49)9(47)5-66-37)72-28-18(52)11(2-43)68-36(64)27(28)61/h9-34,36-45,47-61,64H,2-7H2,1H3,(H,62,63)/t9-,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-,21+,22+,23+,24-,25-,26-,27+,28+,29+,30+,31+,32+,33+,34+,36+,37+,38+,39+,40-,41-,42-/m1/s1	C42H68O36	1148.96770	CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)O[C@H](CO)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O				pmid	19464529;	;formula	C42H68O36
chebi:133307				9-HEPE(1-)		9-hydroxy-(5E,7E,11E,14E,17E)-icosapentaenoate(1-)	C20H29O3	C(/C=C/C/C=C/CC(/C=C/C=C/CCCC([O-])=O)O)/C=C/CC	OXOPDAZWPWFJEW-RZDGCYLUSA-M	9-hydroxy-(5E,7E,11E,14E,17E)-eicosapentaenoate	InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/p-1/b4-3+,7-6+,11-9+,13-10+,17-14+	317.443		chebi:131874		formula	C20H29O3
chebi:78510				dorsomorphin		399.48820	C24H25N5O	XHBVYDAKJHETMP-UHFFFAOYSA-N	compound C	6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-3-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine	InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2	C(CN1CCCCC1)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccncc1		chebi:35618		pdbechem	TAK;	;formula	C24H25N5O;	;cas	866405-64-3;	;drugbank	DB08597;	;reaxys	11725482;	;lincs	LSM-3207;	;pmid	24280125	21384475	24396733	23526253	18682835	20691279	23936500	21988724	21543851	19996563	18026094
chebi:39002				perfluoroadamantane		1,2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-hexadecafluorotricyclo[3.3.1.1(3,7)]decane	hexadecafluoroadamantane	FA	InChI=1S/C10F16/c11-1-5(15,16)2(12)8(21,22)3(13,6(1,17)18)10(25,26)4(14,7(1,19)20)9(2,23)24	424.08145	F-adamantane	hexadecafluorotricyclo(3.3.1.1(3,7))decane	FRZFEPXEUZSBLA-UHFFFAOYSA-N	FC1(F)C2(F)C(F)(F)C3(F)C(F)(F)C1(F)C(F)(F)C(F)(C2(F)F)C3(F)F	C10F16				beilstein	4573810;	;cas	69064-33-1;	;formula	C10F16
chebi:75542		chebi:87252		1-hexadecanoyl-sn-glycerol		330.50260	sn-1-palmitoylmonoglycerol	(S)-1-monopalmitin	(2S)-2,3-dihydroxypropyl hexadecanoate	1-hexadecanoyl-sn-glycerol	(2S)-1-O-palmitoylglycerol	(S)-2,3-dihydroxypropyl n-hexadecanoate	(2S)-1-O-hexadecanoylglycerol	CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO	C19H38O4	QHZLMUACJMDIAE-SFHVURJKSA-N	sn-1-palmitoylmonoglyceride	InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m0/s1	MG (16:0/0:0/0:0)		chebi:69081	chebi:87251	chebi:64683		pmid	7787024;	;hmdb	HMDB11564;	;formula	C19H38O4;	;lipid_maps_instance	LMGL01010009;	;metacyc	CPD-8508;	;reaxys	1913364
chebi:62231				undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine		InChI=1S/C100H166N12O28P2/c1-62(2)31-21-32-63(3)33-22-34-64(4)35-23-36-65(5)37-24-38-66(6)39-25-40-67(7)41-26-42-68(8)43-27-44-69(9)45-28-46-70(10)47-29-48-71(11)49-30-50-72(12)54-56-134-141(130,131)140-142(132,133)139-100-88(110-78(18)116)92(91(82(61-114)137-100)138-99-87(109-77(17)115)90(122)89(121)81(60-113)136-99)135-76(16)96(126)106-74(14)95(125)112-79(93(102)123)52-53-83(117)111-80(97(127)107-73(13)94(124)108-75(15)98(128)129)51-19-20-55-103-85(119)58-105-86(120)59-104-84(118)57-101/h31,33,35,37,39,41,43,45,47,49,54,73-76,79-82,87-92,99-100,113-114,121-122H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-61,101H2,1-18H3,(H2,102,123)(H,103,119)(H,104,118)(H,105,120)(H,106,126)(H,107,127)(H,108,124)(H,109,115)(H,110,116)(H,111,117)(H,112,125)(H,128,129)(H,130,131)(H,132,133)/b63-33+,64-35+,65-37-,66-39-,67-41-,68-43-,69-45-,70-47-,71-49-,72-54-/t73-,74+,75-,76-,79-,80+,81-,82-,87-,88-,89-,90-,91-,92-,99+,100-/m1/s1	Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)3-D-alanyl-D-alanine	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O	Und-PP-MurNAc-(GlcNAc)-L-Ala-D-isoglutaminyl-L-Lys-(Gly)3-D-Ala-D-Ala	C100H166N12O28P2	N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-(N(6)-triglycyl)-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine	IHRUXPZJMOQNMD-JUFGKSSKSA-N	2046.39920		chebi:27194		kegg	C17542;	;pmid	15228543;	;formula	C100H166N12O28P2
chebi:72609				9-(alpha-D-glucosyl)-trans-zeatin		C\\C(CO)=C/CNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	381.38370	C16H23N5O6	9-(alpha-D-glucopyranosyl)-N-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-9H-purin-6-amine	trans-zeatin-9-N-glucoside	9-(alpha-D-glucopyranosyl)-trans-zeatin	InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16+/m1/s1	VYRAJOITMBSQSE-GIHYWFGSSA-N				metacyc	CPD-4613;	;formula	C16H23N5O6
chebi:89743				2,4-Nonadienal		C9H14O	O=C\\C=C/C=C/CCCC	Nona-2,4-dien-1-al	InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7-	(2Z,4E)-nona-2,4-dienal	ZHHYXNZJDGDGPJ-MDAAKZFYSA-N	2,4-Nonadien-1-al	Nona-2,4-dienal	FEMA 3212	138.207		chebi:35746		cas	6750-03-4;	;hmdb	HMDB31685;	;knapsack	C00034756;	;formula	C9H14O;	;pmid	24421258
chebi:16299		chebi:2324	chebi:12269	chebi:20811		dehydrocoformycin		3-(beta-D-ribofuranosyl)-6,7-dihydroimidazo[4,5-d][1,3]diazepin-8(3H)-one	282.25270	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1N=CNCC2=O	PICFAMQFTUCMDC-PNHWDRBUSA-N	8-Oxocoformycin	C11H14N4O5	InChI=1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13)/t6-,8-,9-,11-/m1/s1				kegg	C02243;	;formula	C11H14N4O5
chebi:69900				PM060431		(2E,6E,8E,12E)-13-(5-Ethyl-6-methoxy-3-methyl-4-oxo-4H-pyran-2-yl)-3,5,7,11-tetramethyl-2,6,8,12-tridecatetraen-4-yl beta-D-glucopyranoside	CCc1c(OC)oc(\\C=C\\C(C)C\\C=C\\C(C)=C\\C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(\\C)=C\\C)c(C)c1=O	InChI=1S/C32H48O9/c1-9-20(5)30(41-32-29(37)28(36)27(35)25(17-33)40-32)21(6)16-19(4)13-11-12-18(3)14-15-24-22(7)26(34)23(10-2)31(38-8)39-24/h9,11,13-16,18,21,25,27-30,32-33,35-37H,10,12,17H2,1-8H3/b13-11+,15-14+,19-16+,20-9+/t18?,21?,25-,27-,28+,29-,30?,32+/m1/s1	FHZSIAFPPYOOGE-NUECQFBTSA-N	576.71810	C32H48O9				pmid	21718029;	;formula	C32H48O9
chebi:59339				Brucella sp. O-PS M-antigen		Brucella species O-PS M-antigen	(C35H55N5O21)n				pmid	2474505;	;formula	(C35H55N5O21)n
chebi:108439				2-methyl-N-(3-pyridinylmethylideneamino)-3-furancarboxamide		InChI=1S/C12H11N3O2/c1-9-11(4-6-17-9)12(16)15-14-8-10-3-2-5-13-7-10/h2-8H,1H3,(H,15,16)	229.235	CC1=C(C=CO1)C(=O)NN=CC2=CN=CC=C2	C12H11N3O2	IEPYVUGXSJPOHQ-UHFFFAOYSA-N		chebi:36055		lincs	LSM-19815;	;formula	C12H11N3O2
chebi:104322				4-fluoro-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-10-9-19(27-23(29)17-5-7-18(25)8-6-17)11-20(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16+,22-/m0/s1	NMVKSNPKIBDAFP-DMPWYTOCSA-N	C24H30FN3O4	443.512		chebi:24995		lincs	LSM-15687;	;formula	C24H30FN3O4
chebi:39160				trichostatin D		1-O-({(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl}amino)-alpha-D-glucopyranose	C23H32N2O8	InChI=1S/C23H32N2O8/c1-13(11-14(2)19(28)15-6-8-16(9-7-15)25(3)4)5-10-18(27)24-33-23-22(31)21(30)20(29)17(12-26)32-23/h5-11,14,17,20-23,26,29-31H,12H2,1-4H3,(H,24,27)/b10-5+,13-11+/t14-,17-,20-,21+,22-,23-/m1/s1	464.50886	C[C@H](\\C=C(C)\\C=C\\C(=O)NO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)c1ccc(cc1)N(C)C	YECWTLGLNDDPGE-YPBJGXFISA-N				beilstein	8657680;	;formula	C23H32N2O8
chebi:129999				[(2R,3S)-1-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(4-oxanyl)methanone		DGNOTBMHYXHUKB-GOTSBHOMSA-N	424.509	C1COCCC1C(=O)N2CC3(C2)[C@H]([C@@H](N3CC4=CC=CC=C4F)CO)C5=CC=CC=C5	InChI=1S/C25H29FN2O3/c26-21-9-5-4-8-20(21)14-28-22(15-29)23(18-6-2-1-3-7-18)25(28)16-27(17-25)24(30)19-10-12-31-13-11-19/h1-9,19,22-23,29H,10-17H2/t22-,23-/m0/s1	C25H29FN2O3				lincs	LSM-41550;	;formula	C25H29FN2O3
chebi:124652				(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		InChI=1S/C25H33Cl2N3O3/c1-16-12-30(17(2)15-31)25(32)20-11-19(28(3)4)7-9-23(20)33-24(16)14-29(5)13-18-6-8-21(26)22(27)10-18/h6-11,16-17,24,31H,12-15H2,1-5H3/t16-,17-,24-/m1/s1	494.455	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	QSGCCBXTIZPHMD-HOZJOUCCSA-N	C25H33Cl2N3O3		chebi:23697		lincs	LSM-36094;	;formula	C25H33Cl2N3O3
chebi:71618				cyclo(dehydrophenylalanyl-L-leucyl)		(3Z,6S)-3-benzylidene-6-isobutylpiperazine-2,5-dione	InChI=1S/C15H18N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,16,19)(H,17,18)/b13-9-/t12-/m0/s1	C15H18N2O2	cyclo(DeltaPhe-L-Leu)	cyclo[(Z)-alpha,beta-didehydrophenylalanyl-L-leucyl]	258.31560	CC(C)C[C@@H]1NC(=O)\\C(NC1=O)=C\\c1ccccc1	cyclo(L-Leu-DeltaPhe)	JYJCBJDZVMKEFV-VWLVURMCSA-N	cyclo(L-leucyl-dehydrophenylalanyl)		chebi:65061		pmid	11248691;	;formula	C15H18N2O2;	;reaxys	805903	10172200
chebi:94679				(5R,5aS,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one		YJGVMLPVUAXIQN-YFMMTPMMSA-N	414.406	C22H22O8	InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18-,19+,20+/m1/s1	COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O				lincs	LSM-5703;	;formula	C22H22O8
chebi:43261		chebi:33181	chebi:43255		isobutylbenzene		InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3	isobutylbenzene	134.21816	(2-methylpropyl)benzene	KXUHSQYYJYAXGZ-UHFFFAOYSA-N	ISOBUTYLBENZENE	C10H14	CC(C)Cc1ccccc1	2-methyl-1-phenylpropane	1-phenyl-2-methylpropane				cas	538-93-2;	;pdbechem	I4B;	;gmelin	261101;	;formula	C10H14	134.21816;	;beilstein	1852218;	;drugbank	DB04078;	;reaxys	1852218;	;pmid	19928894	23534645
chebi:27446		chebi:25868	chebi:44947	chebi:7966		phenoxymethylpenicillin		2,2-dimethyl-6beta-[(phenoxyacetyl)amino]penam-3alpha-carboxylic acid	InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1	Penicillin V	phenoxymethylpenicilline	PV	penicillin phenoxymethyl	BPLBGHOLXOTWMN-MBNYWOFBSA-N	fenoximetilpenicilina	3,3-dimethyl-6beta-[(phenoxyacetyl)amino]penam-2alpha-carboxylic acid (PIN)	350.39000	phenoxymethylpenicillin	(2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-(2-PHENOXYACETAMIDO)-4-THIA-1- AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID	V-Cillin	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C(O)=O	phenoxomethylpenicillin	6-phenoxyacetamidopenicillanic acid	phenoxymethylpenicillinum	Fenospen	(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	Oracillin	phenoxymethylenepenicillinic acid	C16H18N2O5S		chebi:17334		wikipedia	Phenoxymethylpenicillin;	;cas	87-08-1;	;pdbechem	PNV;	;kegg	C08126	D05411;	;formula	C16H18N2O5S;	;beilstein	96259;	;drugbank	DB00417;	;pmid	26986755	12569987	19496253	13377278	8566082	10930630	14687482	21148688	23732051	22763423	19357666	16033609;	;reaxys	96259
chebi:95992				1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-phenylurea		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3)N=N2)[C@@H](C)CO	HYHIJLYQTCYSKX-WFXMLNOXSA-N	C23H34N6O4	458.555	InChI=1S/C23H34N6O4/c1-17-12-29(18(2)15-30)22(31)10-7-11-28-13-20(25-26-28)16-33-21(17)14-27(3)23(32)24-19-8-5-4-6-9-19/h4-6,8-9,13,17-18,21,30H,7,10-12,14-16H2,1-3H3,(H,24,32)/t17-,18-,21-/m0/s1		chebi:24995		lincs	LSM-7371;	;formula	C23H34N6O4
chebi:37486				anthrapurpurin		256.21032	1,2,7-trihydroxy-9,10-anthraquinone	anthrapurpurin	1,2,7-trihydroxyanthracene-9,10-dione	InChI=1S/C14H8O5/c15-6-1-2-7-9(5-6)13(18)11-8(12(7)17)3-4-10(16)14(11)19/h1-5,15-16,19H	C14H8O5	1,2,7-trihydroxyanthraquinone	Oc1ccc2C(=O)c3ccc(O)c(O)c3C(=O)c2c1	1,2,7-trihydroxy-9,10-anthracenedione	WNHUAWNEKMITEW-UHFFFAOYSA-N		chebi:37488		beilstein	2700356;	;cas	602-65-3;	;formula	C14H8O5
chebi:44602		chebi:38385	chebi:44599		(E,E,Z)-octadeca-11,13,15-trienoic acid		(11E,13E,15Z)-octadeca-11,13,15-trienoic acid	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+	CC\\C=C/C=C/C=C/CCCCCCCCCC(O)=O	278.42960	C18H30O2	ZSXWVPXJLXTOQQ-ZRGCPWHVSA-N		chebi:38386		pdbechem	ODT;	;formula	C18H30O2	278.42960
chebi:125147				2-(3,4-dichlorophenyl)-2,3-dihydro-1,3-benzoxazole		266.123	FWCQRNOPBQJMHI-UHFFFAOYSA-N	C13H9Cl2NO	C1=CC=C2C(=C1)NC(O2)C3=CC(=C(C=C3)Cl)Cl	InChI=1S/C13H9Cl2NO/c14-9-6-5-8(7-10(9)15)13-16-11-3-1-2-4-12(11)17-13/h1-7,13,16H				lincs	LSM-36611;	;formula	C13H9Cl2NO
chebi:109858				1-[[3-(2-fluorophenyl)-1-methyl-4-pyrazolyl]methyl]-3-propoxypiperidine		C19H26FN3O	CCCOC1CCCN(C1)CC2=CN(N=C2C3=CC=CC=C3F)C	331.428	GCRXGEMRISJXQX-UHFFFAOYSA-N	InChI=1S/C19H26FN3O/c1-3-11-24-16-7-6-10-23(14-16)13-15-12-22(2)21-19(15)17-8-4-5-9-18(17)20/h4-5,8-9,12,16H,3,6-7,10-11,13-14H2,1-2H3				lincs	LSM-21286;	;formula	C19H26FN3O
chebi:114112				LSM-25544		C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)NC3CCCCC3)C=CC4=CC=CC=C4)[C@H](C)CO	C30H40N4O4	InChI=1S/C30H40N4O4/c1-21-18-34(22(2)20-35)29(36)26-16-24(15-14-23-10-6-4-7-11-23)17-31-28(26)38-27(21)19-33(3)30(37)32-25-12-8-5-9-13-25/h4,6-7,10-11,14-17,21-22,25,27,35H,5,8-9,12-13,18-20H2,1-3H3,(H,32,37)/t21-,22+,27+/m0/s1	HITOKJYCRKZWGL-OREGWCPLSA-N	520.664				lincs	LSM-25544;	;formula	C30H40N4O4
chebi:68559				beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-DMan-(1->3)-\{beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-DMan-(1->6)\}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc		6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	1933.77080	alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-L-galactosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	XLJDVNPHCHDKMU-ZRIWBAKZSA-N	beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-DManp-(1->3)-{beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-DManp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc	InChI=1S/C74H124N4O54/c1-16-35(91)44(100)50(106)68(113-16)126-57-28(13-85)121-66(33(77-20(5)89)59(57)128-70-52(108)46(102)37(93)22(7-79)116-70)131-62-48(104)39(95)24(9-81)118-73(62)112-15-30-41(97)61(54(110)72(123-30)125-56-27(12-84)120-65(32(43(56)99)76-19(4)88)124-55-26(11-83)115-64(111)31(42(55)98)75-18(3)87)130-74-63(49(105)40(96)25(10-82)119-74)132-67-34(78-21(6)90)60(129-71-53(109)47(103)38(94)23(8-80)117-71)58(29(14-86)122-67)127-69-51(107)45(101)36(92)17(2)114-69/h16-17,22-74,79-86,91-111H,7-15H2,1-6H3,(H,75,87)(H,76,88)(H,77,89)(H,78,90)/t16-,17-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52+,53+,54-,55+,56+,57+,58+,59+,60+,61-,62-,63-,64+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+/m0/s1	Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-2Manalpha1-3[Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-2Manalpha1-6]Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	C74H124N4O54	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O				pmid	19443021;	;formula	C74H124N4O54
chebi:6993				montelukast sodium		Montair	Sodium 1-((((R)-m -((E)-2-(7-chloro-2-quinolyl)vinyl)-alpha-(o-(1-hydroxy-1-methylethyl)phenethyl)benzyl)thio)methyl)cyclopropaneacetate	Montelukast sodium salt	Montelukast sodium	Singulair	Singular	InChI=1S/C35H36ClNO3S.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);/q;+1/p-1/b15-10+;/t32-;/m1./s1	sodium {1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetate	C35H35ClNNaO3S	LBFBRXGCXUHRJY-HKHDRNBDSA-M	1-((((1R)-1-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid monosodium salt	608.16581	[Na+].CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC([O-])=O)c1cccc(\\C=C\\c2ccc3ccc(Cl)cc3n2)c1				cas	151767-02-1;	;patent	EP1886997;	;kegg	D00529;	;beilstein	7612011;	;formula	C35H35ClNNaO3S
chebi:46941		chebi:45243		oxane		C5H10O	Tetrahydro-2H-pyran	Pentamethylene oxide	DHXVGJBLRPWPCS-UHFFFAOYSA-N	Tetrahydropyran	C1CCOCC1	InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2	THP	2H-tetrahydropyran	86.13230	oxane	Oxacyclohexane				wikipedia	Tetrahydropyran;	;beilstein	102436;	;pdbechem	PYE;	;formula	C5H10O;	;cas	142-68-7;	;pmid	24311470;	;reaxys	102436
chebi:89505				PC(P-18:1(9Z)/16:0)		1-(1-Enyl-oleoyl)-2-palmitoyl-sn-glycero-3-phosphocholine	GPCho(34:1)	IWCUEZYKNAGNRQ-ILDAMNDZSA-N	GPCho(18:1/16:0)	PC(34:1)	GPCho(18:1w9/16:0)	Lecithin	Phosphatidylcholine(18:1n9/16:0)	Phosphatidylcholine(18:1/16:0)	PC(18:1/16:0)	PC(18:1n9/16:0)	GPCho(18:1n9/16:0)	744.078	InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h20-21,34,37,41H,6-19,22-33,35-36,38-40H2,1-5H3/b21-20-,37-34-/t41-/m1/s1	PC(18:1w9/16:0)	Phosphatidylcholine(18:1w9/16:0)	C([C@](CO/C=C\\CCCCCC/C=C\\CCCCCCCC)([H])OC(CCCCCCCCCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C	(2-{[(2R)-2-(hexadecanoyloxy)-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(34:1)	C42H82NO7P	PC aa C34:1		chebi:36313		hmdb	HMDB11305;	;pmid	24023812;	;formula	C42H82NO7P
chebi:116434				N-[4-(4-methyl-2-thiazolyl)-2-phenyl-3-pyrazolyl]-3-(trifluoromethyl)benzamide		CC1=CSC(=N1)C2=C(N(N=C2)C3=CC=CC=C3)NC(=O)C4=CC(=CC=C4)C(F)(F)F	InChI=1S/C21H15F3N4OS/c1-13-12-30-20(26-13)17-11-25-28(16-8-3-2-4-9-16)18(17)27-19(29)14-6-5-7-15(10-14)21(22,23)24/h2-12H,1H3,(H,27,29)	C21H15F3N4OS	AGAHBUGKJJYNCW-UHFFFAOYSA-N	428.432				lincs	LSM-27888;	;formula	C21H15F3N4OS
chebi:66886				[3)-alpha-D-Galp-(1->2)-[alpha-Tyvp-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->]3		3,6-dideoxy-alpha-D-ribo-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-ribo-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)-3-O-[(2R,3R,5S,6R)-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose	OFXNOCSXWWUDNH-AUXZSRFGSA-N	C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@@H](O)C[C@H]5O)O[C@H]5[C@H](C)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]7[C@H](O[C@H](CO)[C@@H](O)[C@@H]7O[C@H]7O[C@H](C)[C@@H](O)C[C@H]7O)O[C@H]7[C@H](C)O[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@@H]1O	(-3Galalpha1-2[Tyvalpha1-3]Manalpha1-4Rhaalpha1)3	3,6-dideoxy-alpha-D-ribo-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-ribo-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)-3-O-[(2R,3R,5S,6R)-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose	[3)-alpha-D-Gal-(1->2)-[alpha-Tyv-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha-(1->]3	1819.70790	C72H122O52	InChI=1S/C72H122O52/c1-16-22(79)7-25(82)62(103-16)119-55-37(88)31(13-76)111-70(58(55)122-67-45(96)40(91)34(85)28(10-73)108-67)115-51-20(5)106-65(46(97)42(51)93)118-54-36(87)30(12-75)110-69(49(54)100)124-60-57(121-64-27(84)9-24(81)18(3)105-64)39(90)33(15-78)113-72(60)116-52-21(6)107-66(47(98)43(52)94)117-53-35(86)29(11-74)109-68(48(53)99)123-59-56(120-63-26(83)8-23(80)17(2)104-63)38(89)32(14-77)112-71(59)114-50-19(4)102-61(101)44(95)41(50)92/h16-101H,7-15H2,1-6H3/t16-,17-,18-,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65+,66+,67-,68-,69-,70-,71-,72-/m1/s1				pmid	17558551;	;formula	C72H122O52
chebi:77436				alpha-D-Glcp-(1->2)-alpha-D-Glcp		alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranose	C12H22O11	HIWPGCMGAMJNRG-LFWCVFAXSA-N	alpha-D-Glc-(1->2)-alpha-D-Glc	InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12-/m1/s1	OC[C@H]1O[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	342.29650	alpha-kojibiose	alpha-D-glucosyl-(1->2)-alpha-D-glucose	2-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose				cas	37169-66-7;	;reaxys	90850;	;formula	C12H22O11;	;pmid	27091615	23795894
chebi:101866				2-[(3S,6aR,8R,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		WSFSIZCPNKDEIH-HZMVEIRTSA-N	355.473	C1CCN(CC1)CCNC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3)O	InChI=1S/C18H33N3O4/c22-14-11-20-16-5-4-15(25-17(16)13-24-12-14)10-18(23)19-6-9-21-7-2-1-3-8-21/h14-17,20,22H,1-13H2,(H,19,23)/t14-,15+,16+,17-/m0/s1	C18H33N3O4				lincs	LSM-13227;	;formula	C18H33N3O4
chebi:17684		chebi:21710	chebi:12504		N-formyl-L-glutamate(2-)		[H]C(=O)N[C@@H](CCC([O-])=O)C([O-])=O	ADZLWSMFHHHOBV-BYPYZUCNSA-L	N-formyl-L-glutamate	(2S)-2-(formylamino)pentanedioate	(2S)-2-formamidopentanedioate	173.12352	InChI=1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1	C6H7NO5		chebi:59874	chebi:28965		pmid	4146796	6414521	240684	16475788	3308850;	;formula	C6H7NO5
chebi:109221				3,6-dichloro-N-(3-pyridinylmethyl)-1-benzothiophene-2-carboxamide		C15H10Cl2N2OS	QRJSGOWRBQNHBU-UHFFFAOYSA-N	337.225	C1=CC(=CN=C1)CNC(=O)C2=C(C3=C(S2)C=C(C=C3)Cl)Cl	InChI=1S/C15H10Cl2N2OS/c16-10-3-4-11-12(6-10)21-14(13(11)17)15(20)19-8-9-2-1-5-18-7-9/h1-7H,8H2,(H,19,20)				lincs	LSM-20618;	;formula	C15H10Cl2N2OS
chebi:85625				(5R)-5,6-dihydro-5-(thymidin-7-yl)thymidine (in double-helical DNA)		C[C@@]12CN(C3CC(OP([O-])(=O)OCC4OC(CC4OP([O-])(=O)O*)n4cc(C1)c(=O)[nH]c4=O)C(*)O3)C(=O)NC2=O	C19H22N4O14P2	592.345				pmid	16829680;	;formula	C19H22N4O14P2
chebi:12195				6-O-(N-acetyl-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol		6-O-(2-acetamido-2-deoxy-D-glucopyranosyl)-1-O-(3-sn-phosphatidyl)-1D-myo-inositol	[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OC([*])=O	591.41120	C19H30NO18PR2		chebi:15935		formula	C19H30NO18PR2
chebi:87560				ethyl 3-hexenoate		ethyl hex-3-enoate	CCOC(=O)CC=CCC	VTSFIPHRNAESED-UHFFFAOYSA-N	C8H14O2	InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3	142.19560		chebi:78206		cas	2396-83-0;	;agr	IND22025686;	;reaxys	1751577;	;formula	C8H14O2
chebi:113014				6,6,6-trifluoro-5-hydroxy-1,5-diphenyl-1-hexen-3-one		C1=CC=C(C=C1)C=CC(=O)CC(C2=CC=CC=C2)(C(F)(F)F)O	JHXCGMNQFVYVCX-UHFFFAOYSA-N	320.306	C18H15F3O2	InChI=1S/C18H15F3O2/c19-18(20,21)17(23,15-9-5-2-6-10-15)13-16(22)12-11-14-7-3-1-4-8-14/h1-12,23H,13H2				lincs	LSM-24424;	;formula	C18H15F3O2
chebi:107502				4-[5-(3-chlorophenyl)-2-furanyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid methyl ester		CMYAZMXYVDLQHR-UHFFFAOYSA-N	CC1=C(C(NC(=S)N1)C2=CC=C(O2)C3=CC(=CC=C3)Cl)C(=O)OC	362.832	InChI=1S/C17H15ClN2O3S/c1-9-14(16(21)22-2)15(20-17(24)19-9)13-7-6-12(23-13)10-4-3-5-11(18)8-10/h3-8,15H,1-2H3,(H2,19,20,24)	C17H15ClN2O3S		chebi:78574		lincs	LSM-18857;	;formula	C17H15ClN2O3S
chebi:121288				1-(3,4-dichlorophenyl)sulfonyl-4-[3-[(4-methyl-1,2,4-triazol-3-yl)thio]-4-nitrophenyl]piperazine		C19H18Cl2N6O4S2	CN1C=NN=C1SC2=C(C=CC(=C2)N3CCN(CC3)S(=O)(=O)C4=CC(=C(C=C4)Cl)Cl)[N+](=O)[O-]	InChI=1S/C19H18Cl2N6O4S2/c1-24-12-22-23-19(24)32-18-10-13(2-5-17(18)27(28)29)25-6-8-26(9-7-25)33(30,31)14-3-4-15(20)16(21)11-14/h2-5,10-12H,6-9H2,1H3	GAYNZZHEYSWPDJ-UHFFFAOYSA-N	529.423				lincs	LSM-32731;	;formula	C19H18Cl2N6O4S2
chebi:7938				Parthenin		Parthenin	InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1	LLQCRTZROWMVOL-JISBIHODSA-N	C15H18O4	C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]2(C)C(=O)C=C[C@@]12O	262.302		chebi:37667		cas	508-59-8;	;kegg	C09523;	;knapsack	C00003344;	;formula	C15H18O4
chebi:109231				LSM-20628		C1=CC=C(C=C1)OC(=O)C(C#N)C2=CC=CC=N2	InChI=1S/C14H10N2O2/c15-10-12(13-8-4-5-9-16-13)14(17)18-11-6-2-1-3-7-11/h1-9,12H	C14H10N2O2	238.242	YWKXAAUIDFETHB-UHFFFAOYSA-N		chebi:36054		lincs	LSM-20628;	;formula	C14H10N2O2
chebi:18371		chebi:10478	chebi:23299		cis-4-carboxymethylenebut-2-en-4-olide		InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/b4-3+	cis-4-Carboxymethylenebut-2-en-4-olide	140.09356	AYFXPGXAZMFWNH-ONEGZZNKSA-N	OC(=O)\\C=C1OC(=O)C=C\\1	4-Carboxymethylenebut-2-en-4-olide	(2E)-(5-oxofuran-2(5H)-ylidene)acetic acid	(5-oxo-2(5H)-furanylidene)acetic acid	C6H4O4		chebi:11972		cas	73237-79-3	3374-46-7;	;beilstein	3649017;	;kegg	C04431;	;formula	C6H4O4;	;um-bbd_compid	c0299
chebi:90230				prostaglandin E2 1-glyceryl ester		Prostaglandin PGE(,2) 1-glycerol	InChI=1S/C23H38O7/c1-2-3-6-9-17(25)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-16-18(26)15-24/h4,7,12-13,17-20,22,24-26,28H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,18?,19+,20+,22+/m0/s1	Prostaglandin PGE2 1-glyceryl ester	1-(9,15-Dioxo-11alpha-hydroxy-(5Z,13E)-prostadienoyl)-glycerol	426.545	C(\\[C@H]1[C@@H](CC([C@@H]1C/C=C\\CCCC(=O)OCC(CO)O)=O)O)=C/[C@H](CCCCC)O	C23H38O7	prostaglandin E2 1-glyceryl ester	RJXVYMMSQBYEHN-LVXZDWGESA-N	2,3-dihydroxypropyl (5Z,11alpha,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-oate		chebi:36132	chebi:35759	chebi:35681	chebi:26338		hmdb	HMDB13043;	;pmid	21049984;	;formula	C23H38O7;	;reaxys	10128296
chebi:133146				Phe-Ala zwitterion		L-phenylalanyl-L-alanine zwitterion	C12H16N2O3	phenylalanylalanine	236.268	phenylalanylalanine zwitterion	InChI=1S/C12H16N2O3/c1-8(12(16)17)14-11(15)10(13)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1	C(=O)([C@@H]([NH3+])CC1=CC=CC=C1)N[C@H](C(=O)[O-])C	FA zwitterion	L-Phe-L-Ala zwitterion	(2S)-2-{[(2S)-2-azaniumyl-3-phenylpropanoyl]amino}propanoate	MIDZLCFIAINOQN-WPRPVWTQSA-N		chebi:60466		formula	C12H16N2O3
chebi:73600				Lys-Gln		274.31680	InChI=1S/C11H22N4O4/c12-6-2-1-3-7(13)10(17)15-8(11(18)19)4-5-9(14)16/h7-8H,1-6,12-13H2,(H2,14,16)(H,15,17)(H,18,19)/t7-,8-/m0/s1	NCCCC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O	KQ	K-Q	L-Lys-L-Gln	L-lysyl-L-glutamine	OAPNERBWQWUPTI-YUMQZZPRSA-N	C11H22N4O4		chebi:46761		hmdb	HMDB28949;	;formula	C11H22N4O4
chebi:126211				N'-(2-aminophenyl)-N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	BTOKSVPFEBLMIX-DSRMTXSPSA-N	C37H47Cl2N5O5	InChI=1S/C37H47Cl2N5O5/c1-24-20-44(25(2)23-45)37(48)19-27-18-28(41-35(46)11-5-4-6-12-36(47)42-32-10-8-7-9-31(32)40)14-16-33(27)49-34(24)22-43(3)21-26-13-15-29(38)30(39)17-26/h7-10,13-18,24-25,34,45H,4-6,11-12,19-23,40H2,1-3H3,(H,41,46)(H,42,47)/t24-,25-,34-/m1/s1	712.707				lincs	LSM-37778;	;formula	C37H47Cl2N5O5
chebi:129275				1-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		IFBPROAPJJMGOW-JVAKCPTJSA-N	585.522	InChI=1S/C30H34Cl2N4O4/c1-19-15-36(20(2)18-37)29(38)24-14-23(34-30(39)33-22-7-5-4-6-8-22)10-12-27(24)40-28(19)17-35(3)16-21-9-11-25(31)26(32)13-21/h4-14,19-20,28,37H,15-18H2,1-3H3,(H2,33,34,39)/t19-,20-,28-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	C30H34Cl2N4O4				lincs	LSM-40826;	;formula	C30H34Cl2N4O4
chebi:38680				fenamiphos		ZCJPOPBZHLUFHF-UHFFFAOYSA-N	methaphenamiphos	303.35848	phenamiphos	ethyl 3-methyl-4-(methylthio)phenyl isopropylphosphoramidate	ethyl 3-methyl-4-(methylsulfanyl)phenyl (1-methylethyl)amidophosphate	CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1	Nemacur	isopropylamino-O-ethyl-(4-methylmercapto-3-methylphenyl)phosphate	ethyl 4-(methylthio)-m-tolyl isopropylphosphoramidate	InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)	C13H22NO3PS	ethyl 3-methyl-4-(methylsulfanyl)phenyl N-(propan-2-yl)phosphoramidate				beilstein	4752893;	;cas	22224-92-6;	;kegg	C18659;	;formula	C13H22NO3PS
chebi:47699				3,5-DICHLORO-2-\{4-[(3,5-DICHLOROPYRIDIN-2-YL)OXY]PHENOXY\}PYRIDINE		BAFKRPOFIYPKBQ-UHFFFAOYSA-N	C16H8Cl4N2O2	402.05780	[H]c1nc(Oc2c([H])c([H])c(Oc3nc([H])c(Cl)c([H])c3Cl)c([H])c2[H])c(Cl)c([H])c1Cl	InChI=1S/C16H8Cl4N2O2/c17-9-5-13(19)15(21-7-9)23-11-1-2-12(4-3-11)24-16-14(20)6-10(18)8-22-16/h1-8H	3,5-DICHLORO-2-{4-[(3,5-DICHLOROPYRIDIN-2-YL)OXY]PHENOXY}PYRIDINE	2,2'-[benzene-1,4-diylbis(oxy)]bis(3,5-dichloropyridine)		chebi:35618		pdbechem	TCD;	;lincs	LSM-5450;	;formula	C16H8Cl4N2O2
chebi:118745				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide		390.477	HBUPPCLFCIMQJL-BZSNNMDCSA-N	InChI=1S/C20H30N4O4/c1-23-8-10-24(11-9-23)20(27)13-16-5-6-17(18(14-25)28-16)22-19(26)12-15-4-2-3-7-21-15/h2-4,7,16-18,25H,5-6,8-14H2,1H3,(H,22,26)/t16-,17-,18-/m0/s1	C20H30N4O4	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3				lincs	LSM-30194;	;formula	C20H30N4O4
chebi:126998				[(8R,9S,10R)-6-(benzenesulfonyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		MWBXVRZKAQUJRG-GSDHBNRESA-N	467.626	CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4	InChI=1S/C26H33N3O3S/c1-27(2)16-8-9-21-12-14-22(15-13-21)26-24-19-28(17-6-7-18-29(24)25(26)20-30)33(31,32)23-10-4-3-5-11-23/h3-5,10-15,24-26,30H,6-7,16-20H2,1-2H3/t24-,25-,26-/m0/s1	C26H33N3O3S				lincs	LSM-38561;	;formula	C26H33N3O3S
chebi:70028				Lachnoisoflavones A, (rac)-		HHQAAUSMOBNXFL-UHFFFAOYSA-N	rac-7,2',4'-trihydroxy-5''-isopropenyl-4'',5''-dihydrofurano[2'',3'':5,6] isoflavone	352.33740	8-(2,4-Dihydroxyphenyl)-4-hydroxy-2-isopropenyl-2,3-dihydro-9H-furo[2,3-f]chromen-9-one	CC(=C)C1Cc2c(O)cc3occ(-c4ccc(O)cc4O)c(=O)c3c2O1	InChI=1S/C20H16O6/c1-9(2)16-6-12-15(23)7-17-18(20(12)26-16)19(24)13(8-25-17)11-4-3-10(21)5-14(11)22/h3-5,7-8,16,21-23H,1,6H2,2H3	C20H16O6		chebi:38741		pmid	21265557;	;formula	C20H16O6
chebi:4326				Darlingine		219.280	CN1C2CCC1c1c(C2)oc(C)c(C)c1=O	Darlingine	InChI=1S/C13H17NO2/c1-7-8(2)16-11-6-9-4-5-10(14(9)3)12(11)13(7)15/h9-10H,4-6H2,1-3H3	WBTZDCUVPGAROE-UHFFFAOYSA-N	C13H17NO2				cas	58471-10-6;	;kegg	C10857;	;knapsack	C00002290;	;formula	C13H17NO2
chebi:5371				Glaucarubinone		Glaucarubinone	C25H34O10	CC[C@](C)(O)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@@]22[C@H]3[C@@]3(C)[C@H](O)C(=O)C=C(C)[C@@H]3C[C@H]2OC1=O	InChI=1S/C25H34O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-12,14-18,20,27-28,31-32H,6,8-9H2,1-5H3/t11-,12+,14-,15-,16-,17-,18-,20-,22+,23-,24+,25+/m1/s1	WRBGCYVAJRRQKP-STDAJNJZSA-N	494.532				cas	1259-86-5;	;kegg	C08763;	;knapsack	C00003711;	;formula	C25H34O10
chebi:105571				2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide		383.466	IQWRCUUKALKJOD-UHFFFAOYSA-N	C1CCC2=C(C1)C3=C(S2)N(C(=O)N(C3=O)CCC4=CC=CC=C4)CC(=O)N	InChI=1S/C20H21N3O3S/c21-16(24)12-23-19-17(14-8-4-5-9-15(14)27-19)18(25)22(20(23)26)11-10-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H2,21,24)	C20H21N3O3S				lincs	LSM-16934;	;formula	C20H21N3O3S
chebi:52112				DND-153 dye		3-{[2-(dimethylamino)ethyl]amino}-7H-benzimidazo[2,1-a]benzo[de]isoquinolin-7-one	LysoSensor Green DND-153	InChI=1S/C22H20N4O/c1-25(2)13-12-23-17-11-10-15-20-14(17)6-5-7-16(20)22(27)26-19-9-4-3-8-18(19)24-21(15)26/h3-11,23H,12-13H2,1-2H3	356.42040	LYRLCJQODZGYDV-UHFFFAOYSA-N	C22H20N4O	CN(C)CCNc1ccc2c3nc4ccccc4n3c(=O)c3cccc1c23				formula	C22H20N4O
chebi:61749				enfumafungin		(1S,2R,3R,4aR,6aS,7R,8R,10aR,10bR,12aS)-3-acetoxy-2-(beta-D-glucopyranosyloxy)-13-hydroxy-1,6a,8,10a-tetramethyl-8-[(2R)-3-methylbutan-2-yl]-1,3,4,6,6a,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-2H-1,4a-(methanooxymethano)chrysene-7-carboxylic acid	InChI=1S/C38H60O12/c1-18(2)19(3)34(5)13-14-36(7)21-9-10-25-35(6)17-47-33(46)38(25,22(21)11-12-37(36,8)29(34)31(44)45)15-23(48-20(4)40)30(35)50-32-28(43)27(42)26(41)24(16-39)49-32/h11,18-19,21,23-30,32-33,39,41-43,46H,9-10,12-17H2,1-8H3,(H,44,45)/t19-,21+,23-,24-,25+,26-,27+,28-,29-,30+,32+,33?,34-,35-,36-,37+,38+/m1/s1	[H][C@]12CC[C@@]3([H])[C@@]4(C)COC(O)[C@@]3(C[C@@H](OC(C)=O)[C@@H]4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C	C38H60O12	IAOFPTKYKOAKGZ-CRWQHXLTSA-N	708.87580		chebi:38131		pmid	10639364;	;formula	C38H60O12
chebi:62307				beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp		6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	SFZBBUSDVJSDGR-XWFYHZIMSA-N	beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	C26H45NO20	691.63020	Galbeta1,4[Fucalpha1,3]GlcNacbeta1,3Galbeta	alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	InChI=1S/C26H45NO20/c1-6-12(32)15(35)17(37)25(41-6)46-21-11(27-7(2)31)24(47-22-14(34)9(4-29)42-23(40)19(22)39)44-10(5-30)20(21)45-26-18(38)16(36)13(33)8(3-28)43-26/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16-,17-,18+,19+,20+,21+,22-,23+,24-,25-,26-/m0/s1	Le(X)Gal	Lewis X antigen	Le(X)				pmid	24059473	18773292	3042008;	;formula	C26H45NO20
chebi:119954				(2R,4S)-6,6-dimethoxy-1-phenylmethoxyhexane-2,4-diol		C15H24O5	COC(C[C@H](C[C@H](COCC1=CC=CC=C1)O)O)OC	284.349	InChI=1S/C15H24O5/c1-18-15(19-2)9-13(16)8-14(17)11-20-10-12-6-4-3-5-7-12/h3-7,13-17H,8-11H2,1-2H3/t13-,14+/m0/s1	JKQSWJHBQZFSJX-UONOGXRCSA-N		chebi:59859		lincs	LSM-31397;	;formula	C15H24O5
chebi:111766				1-[[(2S,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		GIKJWVQVMSIYNX-TWOQFEAHSA-N	C22H36N4O4	InChI=1S/C22H36N4O4/c1-14(2)23-22(29)25(7)12-20-15(3)11-26(16(4)13-27)21(28)18-10-17(24(5)6)8-9-19(18)30-20/h8-10,14-16,20,27H,11-13H2,1-7H3,(H,23,29)/t15-,16-,20+/m0/s1	420.546	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO		chebi:23665		lincs	LSM-23179;	;formula	C22H36N4O4
chebi:113804				1-(4-fluorophenyl)-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	MLGOEVOOOJSBLY-ZMPRRUGASA-N	InChI=1S/C24H31FN4O6S/c1-15-12-29(16(2)14-30)23(31)20-11-19(27-24(32)26-18-7-5-17(25)6-8-18)9-10-21(20)35-22(15)13-28(3)36(4,33)34/h5-11,15-16,22,30H,12-14H2,1-4H3,(H2,26,27,32)/t15-,16+,22-/m1/s1	C24H31FN4O6S	522.592				lincs	LSM-25236;	;formula	C24H31FN4O6S
chebi:79238				bhas#36		InChI=1S/C26H50O7/c1-20(32-26-24(29)19-23(28)21(2)33-26)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22(27)18-25(30)31/h20-24,26-29H,3-19H2,1-2H3,(H,30,31)/t20-,21+,22-,23-,24-,26-/m1/s1	(3R,19R)-19-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxyicosanoic acid	(3R,19R)-19-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxyeicosanoic acid	SJIIOKVLMUJXBB-VFRMFGFGSA-N	474.67100	3R-hydroxy-19R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-icosanoic acid	3R-hydroxy-19R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-eicosanoic acid	C26H50O7	C[C@H](CCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O		chebi:61355	chebi:25384		smid	bhas%2336%0D;	;cas	1355682-68-6;	;pmid	22239548;	;formula	C26H50O7;	;reaxys	22233518
chebi:118857				N-[3-(dimethylamino)propyl]-2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		C17H32N4O4	InChI=1S/C17H32N4O4/c1-12(2)19-17(24)20-14-7-6-13(25-15(14)11-22)10-16(23)18-8-5-9-21(3)4/h6-7,12-15,22H,5,8-11H2,1-4H3,(H,18,23)(H2,19,20,24)/t13-,14+,15-/m0/s1	LJGUQBBKFZFLJA-ZNMIVQPWSA-N	CC(C)NC(=O)N[C@@H]1C=C[C@H](O[C@H]1CO)CC(=O)NCCCN(C)C	356.461				lincs	LSM-30306;	;formula	C17H32N4O4
chebi:29205				diphosphonic acid		[(OH)P(H)(O)OP(H)(O)(OH)]	pyrophosphonic acid	[H]P(O)(=O)OP([H])(O)=O	H2P2H2O5	mu-oxido-bis(hydridohydroxidooxidophosphorus)	H4O5P2	diphosphonic acid	XQRLCLUYWUNEEH-UHFFFAOYSA-N	InChI=1S/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)	145.97628				cas	36465-90-4;	;gmelin	82148;	;formula	H4O5P2
chebi:99798				(2R,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-2-azetidinecarbonitrile		C22H26N2O3	InChI=1S/C22H26N2O3/c23-13-19-21(17-7-5-16(6-8-17)15-3-1-2-4-15)20(14-25)24(19)22(26)18-9-11-27-12-10-18/h3,5-8,18-21,25H,1-2,4,9-12,14H2/t19-,20+,21+/m0/s1	C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)C4CCOCC4)CO	366.454	RYSHWXRXFKBMCF-PWRODBHTSA-N				lincs	LSM-11177;	;formula	C22H26N2O3
chebi:125837				3-cyclohexyl-1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-(propan-2-ylamino)methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		531.688	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	InChI=1S/C28H45N5O5/c1-18(2)29-27(36)30-23-11-12-24-21(13-23)14-26(35)33(20(4)17-34)15-19(3)25(38-24)16-32(5)28(37)31-22-9-7-6-8-10-22/h11-13,18-20,22,25,34H,6-10,14-17H2,1-5H3,(H,31,37)(H2,29,30,36)/t19-,20+,25+/m1/s1	C28H45N5O5	RCXZWUYRMIXVKB-RNHFSVANSA-N		chebi:35618		lincs	LSM-37404;	;formula	C28H45N5O5
chebi:5854				Ibotenic acid		158.112	C5H6N2O4	InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)	NC(C(O)=O)c1cc(O)no1	Ibotenic acid	IRJCBFDCFXCWGO-UHFFFAOYSA-N		chebi:83925		cas	2552-55-8;	;kegg	C10600;	;knapsack	C00002345;	;formula	C5H6N2O4
chebi:20761				6alpha-hydroxycampestanol		[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C	XOCKKQKIUYNBRG-XYCVKZCMSA-N	5alpha-campestane-3beta,6alpha-diol	C28H50O2	418.69540	InChI=1S/C28H50O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-26,29-30H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27-,28-/m1/s1	(24R)-5alpha-ergostane-3beta,6alpha-diol		chebi:35348		beilstein	7414103;	;formula	C28H50O2;	;lipid_maps_instance	LMST01030134
chebi:108033				2-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1-pyrrolyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester		GSXNDIVWWUSWRK-UHFFFAOYSA-N	C22H23N3O5S	441.502	InChI=1S/C22H23N3O5S/c1-4-30-21(28)17-14-7-5-6-8-16(14)31-20(17)25-11(2)9-13(12(25)3)10-15-18(26)23-22(29)24-19(15)27/h9-10H,4-8H2,1-3H3,(H2,23,24,26,27,29)	CCOC(=O)C1=C(SC2=C1CCCC2)N3C(=CC(=C3C)C=C4C(=O)NC(=O)NC4=O)C				lincs	LSM-19410;	;formula	C22H23N3O5S
chebi:38306				imidazole-4-carboxylic acid		imidazole-4-carboxylic acids		chebi:38307		formula	
chebi:92416				2-[[3-(3,4-dichlorophenyl)-4-oxo-2-quinazolinyl]thio]-N-(2,3-dihydro-1H-inden-5-yl)acetamide		C25H19Cl2N3O2S	496.410	C1CC2=C(C1)C=C(C=C2)NC(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC(=C(C=C5)Cl)Cl	NKEPETSZEKNCMK-UHFFFAOYSA-N	InChI=1S/C25H19Cl2N3O2S/c26-20-11-10-18(13-21(20)27)30-24(32)19-6-1-2-7-22(19)29-25(30)33-14-23(31)28-17-9-8-15-4-3-5-16(15)12-17/h1-2,6-13H,3-5,14H2,(H,28,31)				lincs	LSM-2517;	;formula	C25H19Cl2N3O2S
chebi:33196		chebi:12819	chebi:48424	chebi:21283	chebi:12818		(3R)-3-hydroxy-L-aspartate(2-)		147.08624	C4H5NO5	erythro-3-Hydroxy-L-aspartate	(2S,3R)-2-amino-3-hydroxybutanedioate	erythro-3-hydroxy-Ls-aspartate	(3R)-3-hydroxy-L-aspartate	YYLQUHNPNCGKJQ-NHYDCYSISA-L	erythro-3-hydroxy-L-aspartate	InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-2/t1-,2+/m0/s1	N[C@@H]([C@@H](O)C([O-])=O)C([O-])=O		chebi:61336		kegg	C03961;	;formula	C4H5NO5	147.08624
chebi:108624				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		474.594	DCTUMTORVFHGKV-DRSNIGMVSA-N	C25H38N4O5	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	InChI=1S/C25H38N4O5/c1-15(2)26-25(33)28(5)13-22-16(3)12-29(17(4)14-30)23(31)11-19-10-20(8-9-21(19)34-22)27-24(32)18-6-7-18/h8-10,15-18,22,30H,6-7,11-14H2,1-5H3,(H,26,33)(H,27,32)/t16-,17-,22-/m1/s1				lincs	LSM-20024;	;formula	C25H38N4O5
chebi:38122				2-chloro-4-carboxymethylenebut-2-en-1,4-olide		ADSGHWJRPOXXTD-UHFFFAOYSA-N	InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)	C6H3ClO4	(4-chloro-5-oxofuran-2(5H)-ylidene)acetic acid	[H]C(C(O)=O)=C1OC(=O)C(Cl)=C1	174.53832		chebi:50523		formula	C6H3ClO4
chebi:125143				2-[4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol		C19H34O8	CC1CC(CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C)O	390.469	InChI=1S/C19H34O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-17,20-25H,7-9H2,1-4H3	MRPDHXXPDCVBPQ-UHFFFAOYSA-N				lincs	LSM-36607;	;formula	C19H34O8
chebi:90000				Argininic acid		175.186	InChI=1S/C6H13N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h4,10H,1-3H2,(H,11,12)(H4,7,8,9)/t4-/m0/s1	C6H13N3O3	C(=N)(NCCC[C@@H](C(=O)O)O)N	BMFMQGXDDJALKQ-BYPYZUCNSA-N	(2S)-5-carbamimidamido-2-hydroxypentanoic acid	Arginic acid				cas	157-07-3;	;hmdb	HMDB03148;	;pmid	7752905	3433275	12615083;	;formula	C6H13N3O3
chebi:124750				(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	InChI=1S/C26H35Cl2N3O3/c1-17-13-31(18(2)16-32)26(33)12-20-11-21(29(3)4)7-9-24(20)34-25(17)15-30(5)14-19-6-8-22(27)23(28)10-19/h6-11,17-18,25,32H,12-16H2,1-5H3/t17-,18+,25+/m1/s1	C26H35Cl2N3O3	HRJWZMGFKMCORO-UZEJHQAJSA-N	508.481		chebi:23697		lincs	LSM-36192;	;formula	C26H35Cl2N3O3
chebi:29669				pyochelin		InChI=1S/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/t9-,10+,13?/m1/s1	324.41800	(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid	Pyochelin	[H][C@@]1(CSC(=N1)c1ccccc1O)C1SC[C@H](N1C)C(O)=O	C14H16N2O3S2	NYBZAGXTZXPYND-GDVCOKDOSA-N		chebi:25384		kegg	C12037;	;formula	C14H16N2O3S2;	;cas	69772-54-9;	;metacyc	CPD-9992;	;pmid	12040125	19297329	6794030	15259361	21188474;	;knapsack	C00015907;	;reaxys	8782488
chebi:6999				Morindaparvin A		YBXYYSSRAZPEGN-UHFFFAOYSA-N	252.222	C15H8O4	Morindaparvin A	O=C1c2ccccc2C(=O)c2c3OCOc3ccc12	1,2-Methylenedioxyanthraquinone	InChI=1S/C15H8O4/c16-13-8-3-1-2-4-9(8)14(17)12-10(13)5-6-11-15(12)19-7-18-11/h1-6H,7H2		chebi:22580		cas	41621-32-3;	;kegg	C10374;	;knapsack	C00002843;	;formula	C15H8O4
chebi:111614				4,4,4-trifluoro-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		MJOLMSVGHZLLLZ-IIYDPXPESA-N	C20H28F3N3O4	431.450	InChI=1S/C20H28F3N3O4/c1-12-10-26(13(2)11-27)19(29)15-8-14(25-18(28)6-7-20(21,22)23)4-5-16(15)30-17(12)9-24-3/h4-5,8,12-13,17,24,27H,6-7,9-11H2,1-3H3,(H,25,28)/t12-,13+,17-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CNC)[C@@H](C)CO				lincs	LSM-23028;	;formula	C20H28F3N3O4
chebi:16043		chebi:19554	chebi:1079	chebi:11570		2-deoxy-D-glucose 6-phosphate		2-Deoxy-D-glucose 6-phosphate	2-deoxyglucose 6-phosphate	2-deoxy-D-arabino-hexose 6-(dihydrogen phosphate)	MBPFNOMGYSRGQZ-PBXRRBTRSA-N	InChI=1S/C6H13O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/t4-,5-,6+/m1/s1	O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)CC=O	C6H13O8P	244.13640				cas	3573-50-0;	;kegg	C06369;	;pmid	6286601	24190234	22817898	4292705;	;formula	C6H13O8P;	;metacyc	2-DEOXY-D-GLUCOSE-6-PHOSPHATE
chebi:115140				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		483.561	FXOJDLIATDATEB-YVHKJVDXSA-N	CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@H]1C)C)OC)C	C25H33N5O5	InChI=1S/C25H33N5O5/c1-6-23(31)30-13-16(2)22(34-5)14-29(4)25(33)19-11-18(7-8-21(19)35-15-17(30)3)28-24(32)20-12-26-9-10-27-20/h7-12,16-17,22H,6,13-15H2,1-5H3,(H,28,32)/t16-,17-,22+/m1/s1		chebi:24995		lincs	LSM-26601;	;formula	C25H33N5O5
chebi:124411				N-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		InChI=1S/C28H40N4O6S/c1-20-17-32(21(2)19-33)28(35)24-16-22(29-27(34)12-9-15-30(3)4)13-14-25(24)38-26(20)18-31(5)39(36,37)23-10-7-6-8-11-23/h6-8,10-11,13-14,16,20-21,26,33H,9,12,15,17-19H2,1-5H3,(H,29,34)/t20-,21-,26+/m0/s1	C28H40N4O6S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO	RYGUZWJSQXSRBK-ISJBWFOZSA-N	560.708		chebi:35358		lincs	LSM-35853;	;formula	C28H40N4O6S
chebi:68215				Gemmacolide M, (rel)-		InChI=1S/C34H46O15/c1-15(2)13-23(39)48-27-25(45-19(6)36)28(46-20(7)37)33(14-43-33)26-30(47-21(8)38)34(41)17(4)31(40)49-29(34)24(42-10)16(3)11-12-22(32(26,27)9)44-18(5)35/h11-12,15,17,22,24-30,41H,3,13-14H2,1-2,4-10H3/b12-11-/t17-,22?,24+,25+,26+,27-,28+,29-,30-,32+,33-,34-/m0/s1	694.72000	C34H46O15	NPDWRKAPYWUGGC-KTEJYYAWSA-N	[H][C@@]12OC(=O)[C@H](C)[C@@]1(O)[C@@H](OC(C)=O)[C@]1([H])[C@@](C)([C@H](OC(C)=O)\\C=C/C(=C)[C@H]2OC)[C@@H](OC(=O)CC(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]11CO1		chebi:35748		chemspider	27022370;	;pmid	21721519;	;formula	C34H46O15
chebi:17242		chebi:14108	chebi:23592	chebi:4358		dehydroascorbic acid		5-(1,2-dihydroxyethyl)furan-2,3,4(5H)-trione	SBJKKFFYIZUCET-UHFFFAOYSA-N	C6H6O6	Dehydroascorbic acid	InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2	dehydroascorbates	Dehydroascorbate	OCC(O)C1OC(=O)C(=O)C1=O	174.10824				cas	490-83-5;	;kegg	C00425;	;formula	C6H6O6
chebi:17893		chebi:18649	chebi:309	chebi:10973		(2R)-2-hydroxy monocarboxylic acid		(2R)-Hydroxy-carboxylate	O[C@H]([*])C(O)=O	75.04340	(R)-2-hydroxyacid	(2R)-2-hydroxy monocarboxylic acids	(R)-2-Hydroxyacid	C2H3O3R	(R)-2-Hydroxycarboxylic acid		chebi:49302		kegg	C02489	C15487;	;formula	C2H3O3R
chebi:125191				(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-1-[[4-(2-oxo-1-piperidinyl)phenyl]methyl]-2-spiro[indole-3,2'-oxolane]one		ACJXWVZLFCGAQD-OZJYBUQCSA-N	InChI=1S/C28H35FN2O4Si/c1-19-26(36(2,3)29)24(15-17-32)35-28(19)22-8-4-5-9-23(22)31(27(28)34)18-20-11-13-21(14-12-20)30-16-7-6-10-25(30)33/h4-5,8-9,11-14,19,24,26,32H,6-7,10,15-18H2,1-3H3/t19-,24+,26-,28+/m1/s1	C28H35FN2O4Si	510.673	C[C@@H]1[C@H]([C@@H](O[C@]12C3=CC=CC=C3N(C2=O)CC4=CC=C(C=C4)N5CCCCC5=O)CCO)[Si](C)(C)F				lincs	LSM-36657;	;formula	C28H35FN2O4Si
chebi:62831				alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		3'-LM1-NeuGc	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]3CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	NeuGc-nLcOSe4Cer	alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	(Gal)2 (Glc)1 (GlcNAc)1 (Neu5Gc)1 (Cer)1	Neu5Gc(alpha2-3)Gal(beta1-4)GlcNAc(beta1-3)Gal(beta1-4)Glc(beta1-1)Cer	(2S,3R,4E)-2-acylamino-3-hydroxyoctadec-4-en-1-yl 3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	1323.36230	C56H96N3O32R	alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	Neu5Gcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer	alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	sialosylneolactotetraosylceramide (NeuGc)		chebi:36543		kegg	G00332;	;pmid	6204642	3323577	2449247;	;formula	C56H96N3O32R
chebi:120306				2-[(2R,3R,6S)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		305.326	C16H19NO5	COC(=O)C[C@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2	InChI=1S/C16H19NO5/c1-21-15(19)9-12-7-8-13(14(10-18)22-12)17-16(20)11-5-3-2-4-6-11/h2-8,12-14,18H,9-10H2,1H3,(H,17,20)/t12-,13-,14+/m1/s1	GVTOYTHYWUUIIC-MCIONIFRSA-N		chebi:22702		lincs	LSM-31749;	;formula	C16H19NO5
chebi:91456				4-[[6-(ethylamino)-2-[[1-(phenylmethyl)-5-indolyl]amino]-4-pyrimidinyl]amino]-1-cyclohexanol		C27H32N6O	InChI=1S/C27H32N6O/c1-2-28-25-17-26(29-21-8-11-23(34)12-9-21)32-27(31-25)30-22-10-13-24-20(16-22)14-15-33(24)18-19-6-4-3-5-7-19/h3-7,10,13-17,21,23,34H,2,8-9,11-12,18H2,1H3,(H3,28,29,30,31,32)	456.584	CCNC1=NC(=NC(=C1)NC2CCC(CC2)O)NC3=CC4=C(C=C3)N(C=C4)CC5=CC=CC=C5	YVXCDLCJCIDFHE-UHFFFAOYSA-N				lincs	LSM-1213;	;formula	C27H32N6O
chebi:130585				(5R,8S)-5,8-bis(phenylmethyl)-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		InChI=1S/C23H26N4O2/c28-23-20(13-18-7-3-1-4-8-18)11-12-22-15-24-26-27(22)17-29-16-21(25-23)14-19-9-5-2-6-10-19/h1-10,15,20-21H,11-14,16-17H2,(H,25,28)/t20-,21+/m0/s1	C1CC2=CN=NN2COC[C@H](NC(=O)[C@@H]1CC3=CC=CC=C3)CC4=CC=CC=C4	GCRQLEHINYBJQK-LEWJYISDSA-N	390.479	C23H26N4O2				lincs	LSM-42134;	;formula	C23H26N4O2
chebi:119091				N-[(2R,3S,6S)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		LATIXEUUNJKTQG-PMPSAXMXSA-N	InChI=1S/C18H28N2O5/c21-11-16-15(20-18(23)13-5-7-24-8-6-13)4-3-14(25-16)9-17(22)19-10-12-1-2-12/h3-4,12-16,21H,1-2,5-11H2,(H,19,22)(H,20,23)/t14-,15+,16+/m1/s1	C18H28N2O5	352.426	C1CC1CNC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3CCOCC3				lincs	LSM-30540;	;formula	C18H28N2O5
chebi:48739				naphthalenecarboxamide		naphthalenecarboxamides		chebi:22645		formula	
chebi:115713				N-[5-(2-oxolanyl)-1,3,4-thiadiazol-2-yl]-2-thiophenecarboxamide		C11H11N3O2S2	281.357	C1CC(OC1)C2=NN=C(S2)NC(=O)C3=CC=CS3	FBJGAVUWYMPHHL-UHFFFAOYSA-N	InChI=1S/C11H11N3O2S2/c15-9(8-4-2-6-17-8)12-11-14-13-10(18-11)7-3-1-5-16-7/h2,4,6-7H,1,3,5H2,(H,12,14,15)				lincs	LSM-27170;	;formula	C11H11N3O2S2
chebi:102075				LSM-13435		InChI=1S/C23H31N3O5/c1-25-12-5-8-21(27)26(2)15-20-19(29-3)10-9-17(31-20)11-13-30-22-16(14-24)6-4-7-18(22)23(25)28/h4,6-7,17,19-20H,5,8-13,15H2,1-3H3/t17-,19-,20+/m0/s1	CN1CCCC(=O)N(C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C1=O)C#N)OC)C	C23H31N3O5	429.510	DXVJXLONGZUJOS-YSIASYRMSA-N		chebi:24995		lincs	LSM-13435;	;formula	C23H31N3O5
chebi:97101				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C25H29N3O5	451.516	InChI=1S/C25H29N3O5/c29-14-22-24-20(11-18(32-22)12-23(30)27-13-17-6-1-2-9-26-17)19-10-16(7-8-21(19)33-24)28-25(31)15-4-3-5-15/h1-2,6-10,15,18,20,22,24,29H,3-5,11-14H2,(H,27,30)(H,28,31)/t18-,20+,22+,24-/m1/s1	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=N5	WYDHQCWIOCTAOJ-HJBWUJCXSA-N				lincs	LSM-8480;	;formula	C25H29N3O5
chebi:118119				N-[(2S,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(2-pyridinyl)acetamide		C17H27N3O5S	CCS(=O)(=O)NCC[C@@H]1CC[C@H]([C@H](O1)CO)NC(=O)CC2=CC=CC=N2	385.480	InChI=1S/C17H27N3O5S/c1-2-26(23,24)19-10-8-14-6-7-15(16(12-21)25-14)20-17(22)11-13-5-3-4-9-18-13/h3-5,9,14-16,19,21H,2,6-8,10-12H2,1H3,(H,20,22)/t14-,15+,16+/m0/s1	ATYYOVKYGVPSBZ-ARFHVFGLSA-N				lincs	LSM-29568;	;formula	C17H27N3O5S
chebi:60305				(Z)-testosterone-3-CMO-Hist		syn-testosterone-3-CMO-Hist	454.60490	InChI=1S/C26H38N4O3/c1-25-10-7-18(30-33-15-24(32)28-12-9-19-14-27-16-29-19)13-17(25)3-4-20-21-5-6-23(31)26(21,2)11-8-22(20)25/h13-14,16,20-23,31H,3-12,15H2,1-2H3,(H,27,29)(H,28,32)/b30-18-/t20-,21-,22-,23-,25-,26-/m0/s1	[H][C@@]12CCC3=C\\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N/OCC(=O)NCCc1c[nH]cn1	JCZWRYDTPWMMKC-PJAPCDKUSA-N	C26H38N4O3		chebi:60303		pmid	10400384;	;formula	C26H38N4O3
chebi:82221				Aziprotryne		225.27400	C7H11N7S	InChI=1S/C7H11N7S/c1-4(2)9-5-10-6(13-14-8)12-7(11-5)15-3/h4H,1-3H3,(H,9,10,11,12)	CSc1nc(NC(C)C)nc(N=[N+]=[N-])n1	AFIIBUOYKYSPKB-UHFFFAOYSA-N				cas	4658-28-0;	;kegg	C19099;	;formula	C7H11N7S
chebi:61670				oroxylin A 7-O-beta-D-glucuronide		5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid	oroxylin 7-O-beta-D-glucuronide	5,7-dihydroxy-6-methoxyflavone 7-O-beta-D-glucuronide	QXIPXNZUEQYPLZ-QSUZLTIMSA-N	C22H20O11	460.38760	InChI=1S/C22H20O11/c1-30-19-13(32-22-18(27)16(25)17(26)20(33-22)21(28)29)8-12-14(15(19)24)10(23)7-11(31-12)9-5-3-2-4-6-9/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)/t16-,17-,18+,20-,22+/m0/s1	5-hydroxy-6-methoxy-flavone-7-yl beta-D-glucopyranosiduronic acid	COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc2oc(cc(=O)c2c1O)-c1ccccc1		chebi:15341	chebi:25401		reaxys	71387;	;formula	C22H20O11;	;pmid	19829679
chebi:61392				fructoselysine 6-phosphate(1-)		[NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O	(2S)-2-ammonio-6-{[(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-(phosphonatooxy)hexyl]ammonio}hexanoate	C12H24N2O10P	fructoselysine-6-phosphate	ZICZRZZPXBCXCE-AYHFEMFVSA-M	387.30010	fructose L-lysine-6-phosphate	InChI=1S/C12H25N2O10P/c13-7(12(19)20)3-1-2-4-14-5-8(15)10(17)11(18)9(16)6-24-25(21,22)23/h7,9-11,14,16-18H,1-6,13H2,(H,19,20)(H2,21,22,23)/p-1/t7-,9+,10+,11+/m0/s1	(2S)-2-azaniumyl-6-{[(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-(phosphonatooxy)hexyl]azaniumyl}hexanoate	fructosyllysine 6-phosphate(1-)		chebi:59814		formula	C12H24N2O10P
chebi:72327				alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-Neup5Ac		[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O	InChI=1S/C33H53N3O25/c1-10(40)34-19-13(43)4-31(56,28(50)51)59-26(19)23(48)17(8-38)57-33(30(54)55)6-15(45)21(36-12(3)42)27(61-33)24(49)18(9-39)58-32(29(52)53)5-14(44)20(35-11(2)41)25(60-32)22(47)16(46)7-37/h13-27,37-39,43-49,56H,4-9H2,1-3H3,(H,34,40)(H,35,41)(H,36,42)(H,50,51)(H,52,53)(H,54,55)/t13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,31?,32+,33+/m0/s1	ZFOIZUZRBOTSMP-IRJRAVJUSA-N	Neu5Acalpha2-8Neu5Acalpha2-8Neu5Ac	891.77900	alpha-sialyl-(2->8)-alpha-sialyl-(2->8)-sialic acid	C33H53N3O25	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-Neu5Ac	N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->8)-N-acetylneuraminic acid				formula	C33H53N3O25
chebi:131257				4-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		JOUFKROXUSGCKL-NOMHHCBYSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO	520.645	C28H32N4O4S	InChI=1S/C28H32N4O4S/c1-20-16-32(21(2)19-33)37(34,35)28-12-11-24(23-9-7-22(15-29)8-10-23)14-26(28)36-27(20)18-31(3)17-25-6-4-5-13-30-25/h4-14,20-21,27,33H,16-19H2,1-3H3/t20-,21-,27+/m0/s1		chebi:18379		lincs	LSM-21323;	;formula	C28H32N4O4S
chebi:4324				daphnoretin		C19H12O7	InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3	COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O	Daphnoretin	352.29440	7-hydroxy-6-methoxy-3-[(2-oxo-2H-chromen-7-yl)oxy]-2H-chromen-2-one	JRHMMVBOTXEHGJ-UHFFFAOYSA-N		chebi:35618		agr	IND44431214;	;kegg	C09216;	;formula	C19H12O7;	;cas	2034-69-7;	;pmid	8216237	23462531	22570931	22231496	19610034	7774678;	;knapsack	C00002463;	;reaxys	1299325
chebi:24040				flavin adenine dinucleotide				chebi:30527	chebi:47885		formula	
chebi:133554				thiocyclam hydrochloride		DYLDNPYVDMQCFR-UHFFFAOYSA-N	N,N-dimethyl-1,2,3-trithian-5-amine hydrochloride	InChI=1S/C5H11NS3.ClH/c1-6(2)5-3-7-9-8-4-5;/h5H,3-4H2,1-2H3;1H	S1SSCC(C1)N(C)C.Cl	thiocyclam.HCl	trithialan	N,N-dimethyl-1,2,3-trithian-5-aminium chloride	thiocyclam HCl	217.807	C5H12ClNS3	N,N-dimethyl-1,2,3-trithian-5-amine hydrochloride (1:1)				pesticides	derivatives/thiocyclam%20hydrochloride;	;formula	C5H12ClNS3
chebi:29018		chebi:3824	chebi:23361		colominic acid (non-reducing N- or O-acylneuraminyl residue)		Colominate	colominate	Colominic acid(non-reducing N- or O-acylneuraminyl residue)	(C22H34N2O17)n				kegg	C04799;	;formula	(C22H34N2O17)n
chebi:24564				hexamethylmelamine		altretamine	HMM	InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3	2,4,6-tris(dimethylamino)-s-triazine	Hexalen	210.27966	2,4,6-tris(dimethylamino)-1,3,5-triazine	UUVWYPNAQBNQJQ-UHFFFAOYSA-N	altretaminum	CN(C)c1nc(nc(n1)N(C)C)N(C)C	C9H18N6	N,N,N',N',N'',N''-hexamethyl-1,3,5-triazine-2,4,6-triamine	altretamina	Hexastat				wikipedia	Altretamine;	;beilstein	195058;	;lincs	LSM-3492;	;formula	C9H18N6;	;gmelin	603940;	;cas	645-05-6;	;patent	DE1240870	US3424752
chebi:66372				N-Methylnarceimicine		InChI=1S/C22H21NO8/c1-23(2,3)7-6-12-8-16-17(30-10-29-16)9-14(12)20(25)19(24)13-4-5-15-21(31-11-28-15)18(13)22(26)27/h4-5,8-9H,6-7,10-11H2,1-3H3/p+1	C[N+](C)(C)CCc1cc2OCOc2cc1C(=O)C(=O)c1ccc2OCOc2c1C(O)=O	JXENFKAXWZZEPK-UHFFFAOYSA-O	428.41200	C22H22NO8				pmid	17611928;	;formula	C22H22NO8
chebi:119163				N-[(2S,3R,6S)-6-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-1,3-benzodioxole-5-carboxamide		C25H28N2O6	KTXYXNLRJUMWJA-MIZPHKNDSA-N	C1C[C@H]([C@H](O[C@@H]1CC(=O)NC2CC3=CC=CC=C3C2)CO)NC(=O)C4=CC5=C(C=C4)OCO5	InChI=1S/C25H28N2O6/c28-13-23-20(27-25(30)17-5-8-21-22(11-17)32-14-31-21)7-6-19(33-23)12-24(29)26-18-9-15-3-1-2-4-16(15)10-18/h1-5,8,11,18-20,23,28H,6-7,9-10,12-14H2,(H,26,29)(H,27,30)/t19-,20+,23+/m0/s1	452.501				lincs	LSM-30612;	;formula	C25H28N2O6
chebi:116794				1-(3,5-dichlorophenyl)-3-(4-morpholinyl)pyrrolidine-2,5-dione		C1COCCN1C2CC(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl	InChI=1S/C14H14Cl2N2O3/c15-9-5-10(16)7-11(6-9)18-13(19)8-12(14(18)20)17-1-3-21-4-2-17/h5-7,12H,1-4,8H2	C14H14Cl2N2O3	329.179	RGIPJBFUQNKTGH-UHFFFAOYSA-N				lincs	LSM-28246;	;formula	C14H14Cl2N2O3
chebi:68180				Esulatin K, (rel)-		InChI=1S/C40H46N2O13/c1-22-14-15-38(7,8)31(53-36(48)28-12-10-16-41-19-28)18-30(50-24(3)43)23(2)33(51-25(4)44)32-35(52-26(5)45)39(9,21-40(32,34(22)47)54-27(6)46)55-37(49)29-13-11-17-42-20-29/h10-17,19-20,22,30-33,35H,2,18,21H2,1,3-9H3/b15-14+/t22-,30-,31-,32+,33+,35-,39-,40-/m1/s1	C40H46N2O13	762.79880	JNESAYNUYICKCH-WVMGMPMTSA-N	[H][C@@]12[C@@H](OC(C)=O)C(=C)[C@@H](C[C@@H](OC(=O)c3cccnc3)C(C)(C)\\C=C\\[C@@H](C)C(=O)[C@]1(C[C@@](C)(OC(=O)c1cccnc1)[C@@H]2OC(C)=O)OC(C)=O)OC(C)=O	rel-(2R,3R,3aS,4R,6R,8R,10E,12R,13aR)-3,4,6,13a-Tetraacetoxy-2,9,9,12-tetramethyl-5-methylene-13-oxo-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-1H-cyclopenta[12]annulene-2,8-diyl dinicotinate				pmid	21612217;	;formula	C40H46N2O13
chebi:109791				3-(1H-benzimidazol-2-yl)-1-[4-(2,4-dimethylphenyl)-1-piperazinyl]-1-propanone		C22H26N4O	InChI=1S/C22H26N4O/c1-16-7-8-20(17(2)15-16)25-11-13-26(14-12-25)22(27)10-9-21-23-18-5-3-4-6-19(18)24-21/h3-8,15H,9-14H2,1-2H3,(H,23,24)	362.469	TXLQWIKFVYRXDW-UHFFFAOYSA-N	CC1=CC(=C(C=C1)N2CCN(CC2)C(=O)CCC3=NC4=CC=CC=C4N3)C				lincs	LSM-21219;	;formula	C22H26N4O
chebi:69411				chaxalactin A, (rel)-		CC\\C=C\\[C@H]1C\\C=C\\C=C/[C@H](O)C[C@@H](O)[C@@H](C)\\C=C\\C[C@@H](C)\\C=C\\C=C(C)\\C=C\\C(=O)O1	C28H40O4	440.61480	InChI=1S/C28H40O4/c1-5-6-17-26-18-9-7-8-16-25(29)21-27(30)24(4)15-11-14-22(2)12-10-13-23(3)19-20-28(31)32-26/h6-13,15-17,19-20,22,24-27,29-30H,5,14,18,21H2,1-4H3/b9-7+,12-10+,15-11+,16-8-,17-6+,20-19+,23-13+/t22-,24-,25-,26-,27+/m0/s1	DDLYOXCLOXCDSG-GLJFNCHPSA-N		chebi:25106		pmid	21879726;	;formula	C28H40O4
chebi:89805				DG(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/0:0)		Diacylglycerol	Diacylglycerol(22:4/18:2)	Diglyceride	DG(22:4w6/18:2w6)	DAG(22:4n6/18:2n6)	669.030	DAG(22:4/18:2)	DAG(22:4w6/18:2w6)	DAG(40:6)	1-Adrenoyl-2-linoleoyl-sn-glycerol	Diacylglycerol(22:4n6/18:2n6)	(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate	DG(22:4n6/18:2n6)	Diacylglycerol(22:4w6/18:2w6)	InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,25,27,41,44H,3-10,15-16,20,24,26,28-40H2,1-2H3/b13-11-,14-12-,19-17-,22-21-,23-18-,27-25-/t41-/m0/s1	Diacylglycerol(40:6)	PAEBSLIJYHGPGF-QBNBIVAASA-N	C([C@@](COC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	C43H72O5	DG(40:6)	DG(22:4/18:2)		chebi:18035		hmdb	HMDB07683;	;pmid	20671299;	;formula	C43H72O5
chebi:130096				1-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		C35H38N4O6	610.701	InChI=1S/C35H38N4O6/c1-22-17-39(23(2)20-40)34(41)27-11-7-13-29(37-35(42)36-28-12-6-9-25-8-4-5-10-26(25)28)33(27)45-32(22)19-38(3)18-24-14-15-30-31(16-24)44-21-43-30/h4-16,22-23,32,40H,17-21H2,1-3H3,(H2,36,37,42)/t22-,23-,32-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)CC5=CC6=C(C=C5)OCO6)[C@@H](C)CO	LDFNDVLWJVMLLU-HYUGZUBYSA-N				lincs	LSM-41646;	;formula	C35H38N4O6
chebi:41633				24(S),25-epoxycholesterol		(24S)-24,25-epoxycholest-5-en-3beta-ol	400.63710	C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	OSENKJZWYQXHBN-XVYZBDJZSA-N	(3beta,24S)-24,25-epoxycholest-5-en-3-ol	24(S),25-EC	24S,25-epoxy-cholest-5-en-3beta-ol	24,25-epoxy-cholesterol	(24S)-24,25-epoxycholesterol	24S,25-epoxy-cholesterol	C27H44O2	InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1	(24S)-25-epoxycholesterol		chebi:32955	chebi:36836		lincs	LSM-5712;	;kegg	C15632;	;formula	C27H44O2;	;lipid_maps_instance	LMST01010012;	;cas	77058-74-3;	;reaxys	5765150;	;pdbechem	CO1;	;pmid	24832732	23292650	23130136	23455994	24491562	22713431	24747199	19426978	20854813	22178193
chebi:131523				manganese(II) sulfate hexahydrate		MnSO4.6H2O	MHWHABOIZXUXES-UHFFFAOYSA-L	manganese(2+) sulfate hexahydrate	manganese(2+) sulphate hexahydrate	O.O.O.O.O.O.[Mn+2].S([O-])([O-])(=O)=O	InChI=1S/Mn.H2O4S.6H2O/c;1-5(2,3)4;;;;;;/h;(H2,1,2,3,4);6*1H2/q+2;;;;;;;/p-2	manganese(2+) sulfate--water (1/6)	259.093	manganese(II) sulphate hexahydrate	H12MnO10S				wikipedia	Manganese(II)_sulfate;	;reaxys	16859675;	;formula	H12MnO10S
chebi:86016				GDP-N,N'-diacetylbacillosamine(2-)		UFDVBOLRIAJRHF-ZSSIDFSASA-L	InChI=1S/C20H31N7O15P2/c1-6-10(23-7(2)28)14(31)11(24-8(3)29)19(39-6)41-44(36,37)42-43(34,35)38-4-9-13(30)15(32)18(40-9)27-5-22-12-16(27)25-20(21)26-17(12)33/h5-6,9-11,13-15,18-19,30-32H,4H2,1-3H3,(H,23,28)(H,24,29)(H,34,35)(H,36,37)(H3,21,25,26,33)/p-2/t6-,9-,10-,11-,13-,14+,15-,18-,19-/m1/s1	GDP-N,N'-diacetylbacillosamine	C20H29N7O15P2	669.43080	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O	GDP-2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose(2-)				pmid	19282391;	;formula	C20H29N7O15P2;	;metacyc	CPD-13164
chebi:130684				[(2S,3S)-2-(hydroxymethyl)-3-phenyl-6-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-1-yl]-phenylmethanone		WWGFWYMZBQNTIO-CTNGQTDRSA-N	InChI=1S/C23H23N3O2S/c27-14-19-21(17-7-3-1-4-8-17)23(15-25(16-23)13-20-24-11-12-29-20)26(19)22(28)18-9-5-2-6-10-18/h1-12,19,21,27H,13-16H2/t19-,21+/m1/s1	C1C2(CN1CC3=NC=CS3)[C@H]([C@H](N2C(=O)C4=CC=CC=C4)CO)C5=CC=CC=C5	C23H23N3O2S	405.515				lincs	LSM-42233;	;formula	C23H23N3O2S
chebi:63711				sesquithujene		204.35110	InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14-,15-/m0/s1	C[C@@H](CCC=C(C)C)[C@@]12CC=C(C)[C@@H]1C2	sesquithujene	(+)-(2S,6S,7S)-sesquithujene	UCQHFDKBUHCAFR-KKUMJFAQSA-N	(1S,5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]bicyclo[3.1.0]hex-2-ene	C15H24				pmid	21516661	15075399;	;formula	C15H24;	;reaxys	21635491
chebi:90463				3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-bis(long-chain acyl)-sn-glycerol		470.380	[C@H]1(O)[C@@H](OC[C@H]2O[C@H]([C@@H]([C@H]([C@H]2O)O)O)OC[C@@H](COC(=O)*)OC(*)=O)O[C@H](CO)[C@@H]([C@@H]1O)O	long chain digalactosyl-diacylglycerol	C17H26O15R2	long chain 1,2-diacyl-3-O-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol				pmid	20083229;	;formula	C17H26O15R2
chebi:83097				N-[9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide		398.23400	Cn1cc(C(=O)Nc2cccc3C4CCC(C4=C(Cl)Cl)c23)c(n1)C(F)F	CCCGEKHKTPTUHJ-UHFFFAOYSA-N	N-[9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide	C18H15Cl2F2N3O	InChI=1S/C18H15Cl2F2N3O/c1-25-7-11(15(24-25)17(21)22)18(26)23-12-4-2-3-8-9-5-6-10(13(8)12)14(9)16(19)20/h2-4,7,9-10,17H,5-6H2,1H3,(H,23,26)		chebi:76170		formula	C18H15Cl2F2N3O
chebi:37453		chebi:25960	chebi:23785		phenanthrenediol		phenanthrenediol	C14H10O2				formula	C14H10O2
chebi:75341				(8E,10S)-10-hydroperoxy-8-octadecenoate		(8E,10S)-10-hydroperoxyoctadec-8-enoate	CCCCCCCC[C@H](OO)\\C=C\\CCCCCCC([O-])=O	C18H33O4	InChI=1S/C18H34O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h12,15,17,21H,2-11,13-14,16H2,1H3,(H,19,20)/p-1/b15-12+/t17-/m0/s1	HTIQDCPWTUODDW-VMEIHUARSA-M	(8E,10S)-10-hydroperoxy-octadeca-8-enoate	313.45220		chebi:64012	chebi:2580	chebi:133557	chebi:57560		pmid	15028873;	;formula	C18H33O4
chebi:96171				1-[[(4S,5S)-8-(3-hydroxy-3-methylbut-1-ynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		495.634	CCCNC(=O)N(C)C[C@@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC(C)(C)O)[C@H](C)CO)C	InChI=1S/C24H37N3O6S/c1-7-12-25-23(29)26(6)15-21-17(2)14-27(18(3)16-28)34(31,32)22-9-8-19(13-20(22)33-21)10-11-24(4,5)30/h8-9,13,17-18,21,28,30H,7,12,14-16H2,1-6H3,(H,25,29)/t17-,18+,21+/m0/s1	C24H37N3O6S	JAWXPOQCFIAERV-WAOWUJCRSA-N		chebi:35618		lincs	LSM-7550;	;formula	C24H37N3O6S
chebi:38245				methyl (R)-3-hydroxypalmitate		YBTWUESFQWFDMR-MRXNPFEDSA-N	CCCCCCCCCCCCC[C@@H](O)CC(=O)OC	C17H34O3	286.45006	InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3/t16-/m1/s1	methyl (3R)-3-hydroxyhexadecanoate		chebi:29479		beilstein	2049351;	;formula	C17H34O3
chebi:31990				Pheniramine maleate		SSOXZAQUVINQSA-BTJKTKAUSA-N	356.416	InChI=1S/C16H20N2.C4H4O4/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16;5-3(6)1-2-4(7)8/h3-10,12,15H,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-	Pheniramine maleate	OC(=O)\\C=C/C(O)=O.CN(C)CCC(c1ccccc1)c1ccccn1	C16H20N2.C4H4O4				cas	132-20-7;	;kegg	D01174	C12574;	;formula	C16H20N2.C4H4O4
chebi:87745				alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		Neu5Aca2-6Galb1-4GlcNAcb1-6(Neu5Aca2-6Galb1-4GlcNAcb1-2)Mana1-6(GlcNAcb1-4)(Neu5Aca2-6Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)]-alpha-D-Man-(1->6)-[beta-D-GlcNAc-(1->4)]-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	NMLCKHAPPTXOAG-IIVSLDJVSA-N	3083.783	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO[C@@]4(C[C@@H]([C@H]([C@@](O4)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)NC(C)=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO[C@@]7(C[C@@H]([C@H]([C@@](O7)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)NC(C)=O)C[C@H]8O[C@H]([C@H]([C@H]([C@@H]8O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(C)=O)O[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO[C@@]%13(C[C@@H]([C@H]([C@@](O%13)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)NC(C)=O)O)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@@H]%15CO)O)NC(C)=O)O)NC(C)=O)O	InChI=1S/C117H191N9O85/c1-28(137)118-55-37(146)10-115(112(177)178,209-94(55)64(152)40(149)13-127)185-25-51-69(157)79(167)84(172)106(195-51)201-89-46(19-133)191-101(60(75(89)163)123-33(6)142)183-23-50-72(160)83(171)98(207-104-62(125-35(8)144)77(165)90(47(20-134)193-104)202-107-85(173)80(168)70(158)52(196-107)26-186-116(113(179)180)11-38(147)56(119-29(2)138)95(210-116)65(153)41(150)14-128)110(198-50)184-24-54-93(205-102-59(122-32(5)141)73(161)67(155)43(16-130)189-102)97(87(175)109(199-54)204-92-49(22-136)192-103(61(76(92)164)124-34(7)143)200-88-45(18-132)188-100(176)58(74(88)162)121-31(4)140)206-111-99(82(170)68(156)44(17-131)190-111)208-105-63(126-36(9)145)78(166)91(48(21-135)194-105)203-108-86(174)81(169)71(159)53(197-108)27-187-117(114(181)182)12-39(148)57(120-30(3)139)96(211-117)66(154)42(151)15-129/h37-111,127-136,146-176H,10-27H2,1-9H3,(H,118,137)(H,119,138)(H,120,139)(H,121,140)(H,122,141)(H,123,142)(H,124,143)(H,125,144)(H,126,145)(H,177,178)(H,179,180)(H,181,182)/t37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69-,70-,71-,72+,73+,74+,75+,76+,77+,78+,79-,80-,81-,82-,83-,84+,85+,86+,87-,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98-,99-,100+,101+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111+,115+,116+,117+/m0/s1	C117H191N9O85	N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl-(1->6)]-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine				pmid	25568069;	;formula	C117H191N9O85
chebi:129101				1-[2-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]-1-cyclopentanol		446.585	XBLMBZLFERXHHT-TWJOJJKGSA-N	C27H34N4O2	InChI=1S/C27H34N4O2/c32-19-25-26(23-7-5-21(6-8-23)9-12-27(33)10-1-2-11-27)24-18-30(13-3-4-14-31(24)25)17-22-15-28-20-29-16-22/h5-8,15-16,20,24-26,32-33H,1-4,10-11,13-14,17-19H2/t24-,25-,26-/m1/s1	C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@@H]3CO)CC5=CN=CN=C5)O				lincs	LSM-40652;	;formula	C27H34N4O2
chebi:111104				N-[[(3R,9S,10R)-16-[[4-(dimethylamino)-1-oxobutyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		C35H52N4O6	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	InChI=1S/C35H52N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-33(41)16-12-19-37(4)5)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)34(42)28-14-8-7-9-15-28/h7-9,14-15,17-18,21,25-27,32,40H,10-13,16,19-20,22-24H2,1-6H3,(H,36,41)/t25-,26+,27-,32-/m1/s1	SDZYTDXKXKHZJE-ZQPSKXNCSA-N	624.812		chebi:24995		lincs	LSM-22547;	;formula	C35H52N4O6
chebi:130740				(6S,7S,8S)-N-(3-fluorophenyl)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		CC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC(=CC=C5)F	InChI=1S/C27H26FN3O3/c1-17-5-2-3-8-22(17)18-9-11-19(12-10-18)26-23-14-30(15-25(33)31(23)24(26)16-32)27(34)29-21-7-4-6-20(28)13-21/h2-13,23-24,26,32H,14-16H2,1H3,(H,29,34)/t23-,24-,26+/m1/s1	459.513	MFEFQCSBYWGWRQ-MZKUHISZSA-N	C27H26FN3O3				lincs	LSM-42289;	;formula	C27H26FN3O3
chebi:34329				(2Z)-3-bromohept-2-enoic acid		3-Bromo-2Z-heptenoic acid	C7H11BrO2	207.06504	InChI=1S/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/b6-5-	(2Z)-3-Bromoheptenoic acid	(2Z)-3-bromohept-2-enoic acid	CCCC\\C(Br)=C\\C(O)=O	3-Bromo-2Z-heptenoate	ZWQSWMXYEPWSRT-WAYWQWQTSA-N		chebi:25413	chebi:36152	chebi:61709		kegg	C13793;	;formula	C7H11BrO2;	;lipid_maps_instance	LMFA01090001
chebi:2707				Ancistrocladine		InChI=1S/C25H29NO4/c1-13-10-20(29-5)25-16(8-7-9-19(25)28-4)22(13)24-17-11-14(2)26-15(3)23(17)21(30-6)12-18(24)27/h7-10,12,14-15,26-27H,11H2,1-6H3/t14-,15-/m0/s1	C25H29NO4	Ancistrocladine	XUFOYASAFNKRRE-GJZGRUSLSA-N	407.503	COc1cc(O)c(c2C[C@H](C)N[C@@H](C)c12)-c1c(C)cc(OC)c2c(OC)cccc12				cas	32221-59-3;	;kegg	C09335;	;knapsack	C00001803;	;formula	C25H29NO4
chebi:10278				alpha-eudesmol		InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15-/m1/s1	eudesm-3-en-11-ol	alpha-eudesmol	alpha-Eudesmol	C15H26O	222.36630	[H][C@@]12C[C@@H](CC[C@@]1(C)CCC=C2C)C(C)(C)O	(2R,4aR,8aR)-1,2,3,4,4a,5,6,8a-octahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol	FCSRUSQUAVXUKK-VNHYZAJKSA-N	2-[(2R,4aR,8aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl]propan-2-ol				cas	473-16-5;	;kegg	C09663;	;knapsack	C00000163;	;formula	C15H26O;	;reaxys	2329028
chebi:79426				6-(1,2,3,4-Tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone		C16H17NO2	COc1ccc2CC(CCc2c1)c1cccc(=O)[nH]1	InChI=1S/C16H17NO2/c1-19-14-8-7-11-9-13(6-5-12(11)10-14)15-3-2-4-16(18)17-15/h2-4,7-8,10,13H,5-6,9H2,1H3,(H,17,18)	255.31170	ZJPDJIYPZYRXEC-UHFFFAOYSA-N				kegg	C14900;	;formula	C16H17NO2
chebi:101379				LSM-12743		HSJIFMVKIOATEF-CJYOKPGZSA-N	InChI=1S/C31H34F3N3O4/c1-20-16-37(21(2)18-38)29(39)27-14-7-6-13-26(27)25-12-5-4-9-22(25)19-41-28(20)17-36(3)30(40)35-24-11-8-10-23(15-24)31(32,33)34/h4-15,20-21,28,38H,16-19H2,1-3H3,(H,35,40)/t20-,21-,28+/m1/s1	569.616	C31H34F3N3O4	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=CC(=C4)C(F)(F)F)[C@H](C)CO				lincs	LSM-12743;	;formula	C31H34F3N3O4
chebi:63577		chebi:6366		lamivudine		3'-Thia-2',3'-dideoxycytidine	C8H11N3O3S	Epivir	4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one	(-)-1-((2R,5S)-2-(Hydroxymethyl)-1,3-oxathiolan-5-yl)cytosine	Lamivudine	229.25600	JTEGQNOMFQHVDC-NKWVEPMBSA-N	beta-L-2',3'-Dideoxy-3'-thiacytidine	(-)-2'-Deoxy-3'-thiacytidine	beta-L-3'-Thia-2',3'-dideoxycytidine	lamivudine	Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1	InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1	3TC	2',3'-Dideoxy-3'-thiacytidine		chebi:15734	chebi:59793		wikipedia	Lamivudine;	;cas	134678-17-4;	;pdbechem	3TC;	;kegg	D00353	C07065;	;formula	C8H11N3O3S;	;patent	WO9117159;	;lincs	LSM-5215;	;drugbank	DB00709;	;pmid	21721935	22028068	22226087	25017682	22097898	19783232	21851334	22078148	22098177	22222724	21465499	22211086	22001270	22085635	22233654	12135009	22170540	22231575;	;reaxys	5480511
chebi:81143				Palmatoside G		C25H32O10	InChI=1S/C25H32O10/c1-24-9-15(13-6-8-32-11-13)34-22(31)14(24)5-7-25(17(24)3-2-4-18(25)27)12-33-23-21(30)20(29)19(28)16(10-26)35-23/h2,4,6,8,11,14-17,19-21,23,26,28-30H,3,5,7,9-10,12H2,1H3/t14-,15-,16+,17-,19+,20-,21+,23+,24+,25-/m0/s1	YROXDMYKXGMKSM-YUOSKFACSA-N	C[C@@]12C[C@H](OC(=O)[C@@H]1CC[C@]1(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2CC=CC1=O)c1ccoc1	492.51560				cas	105597-95-3;	;kegg	C17507;	;formula	C25H32O10
chebi:97829				2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		397.468	InChI=1S/C22H27N3O4/c1-25(2)15-3-4-19-17(9-15)18-10-16(28-20(13-26)22(18)29-19)11-21(27)24-12-14-5-7-23-8-6-14/h3-9,16,18,20,22,26H,10-13H2,1-2H3,(H,24,27)/t16-,18-,20+,22+/m0/s1	ISIKKEOWKJPDMG-FDGCKHTNSA-N	C22H27N3O4	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=NC=C4				lincs	LSM-9208;	;formula	C22H27N3O4
chebi:79475				3-[(2-Chlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one		333.76800	InChI=1S/C20H12ClNO2/c21-18-8-4-1-5-13(18)12-22-14-9-10-16-15-6-2-3-7-17(15)20(23)24-19(16)11-14/h1-12H/b22-12+	Clc1ccccc1\\C=N\\c1ccc2c(c1)oc(=O)c1ccccc21	C20H12ClNO2	ZKALLZGPPRUEMZ-WSDLNYQXSA-N				kegg	C14951;	;formula	C20H12ClNO2
chebi:125333				N-(4,5-dihydrothiazol-2-yl)-3-(4-phenylphenyl)-2-propenamide		C1CSC(=N1)NC(=O)C=CC2=CC=C(C=C2)C3=CC=CC=C3	308.399	InChI=1S/C18H16N2OS/c21-17(20-18-19-12-13-22-18)11-8-14-6-9-16(10-7-14)15-4-2-1-3-5-15/h1-11H,12-13H2,(H,19,20,21)	C18H16N2OS	DXSRNEOKADYVEY-UHFFFAOYSA-N				lincs	LSM-36805;	;formula	C18H16N2OS
chebi:42284				2'-deoxy-1-ethylxanthosine 5'-(dihydrogen phosphate)		376.25930	2'-deoxy-1-ethylxanthosine 5'-(dihydrogen phosphate)	PHOSPHORIC ACID MONO-[5-(1-ETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-PURIN-9-YL)-3-HYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL]ESTER	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])nc2c1n([H])c(=O)n(c2=O)C([H])([H])C([H])([H])[H]	VFHMPVNUUSNVNO-XLPZGREQSA-N	InChI=1S/C12H17N4O8P/c1-2-15-11(18)9-10(14-12(15)19)16(5-13-9)8-3-6(17)7(24-8)4-23-25(20,21)22/h5-8,17H,2-4H2,1H3,(H,14,19)(H2,20,21,22)/t6-,7+,8+/m0/s1	C12H17N4O8P		chebi:48136	chebi:36993		pdbechem	E1X;	;formula	C12H17N4O8P
chebi:71180				2-ethylacryloylcarnitine		C12H21NO4	InChI=1S/C12H21NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h10H,2,6-8H2,1,3-5H3	AUFJTEGVQXGXTG-UHFFFAOYSA-N	3-[(2-methylidenebutanoyl)oxy]-4-(trimethylammonio)butanoate	243.29940	2-ethylacrylylcarnitine	CCC(=C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C		chebi:33308	chebi:17387		pmid	22770225;	;formula	C12H21NO4
chebi:127119				4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(1-oxo-2-phenylethyl)amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		559.654	C32H37N3O6	NFIXFXCEHGPRBV-SYZUXVNWSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	InChI=1S/C32H37N3O6/c1-21-17-35(22(2)20-36)31(38)27-16-26(33-30(37)15-23-7-5-4-6-8-23)13-14-28(27)41-29(21)19-34(3)18-24-9-11-25(12-10-24)32(39)40/h4-14,16,21-22,29,36H,15,17-20H2,1-3H3,(H,33,37)(H,39,40)/t21-,22-,29-/m0/s1		chebi:22160		lincs	LSM-38681;	;formula	C32H37N3O6
chebi:5296				gemfibrozil		250.33338	gemfibrozilum	Gemfibrozil	HEMJJKBWTPKOJG-UHFFFAOYSA-N	Lopid	Gemfibrozilo	5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid	gemfibrozil	Cc1ccc(C)c(OCCCC(C)(C)C(O)=O)c1	C15H22O3	InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)	2,2-Dimethyl-5-(2,5-xylyloxy)valeriansaeure	2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure	2,2-Dimethyl-5-(2,5-xylyloxy)valeric acid		chebi:35618		wikipedia	Gemfibrozil;	;cas	25812-30-0;	;lincs	LSM-2227;	;kegg	D00334;	;formula	C15H22O3;	;drugbank	DB01241;	;beilstein	1881200;	;patent	US3674836	US4126637	DE1925423
chebi:111690				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C22H28N4O4/c1-14-12-26(15(2)13-27)22(29)18-10-17(4-5-19(18)30-20(14)11-23-3)25-21(28)16-6-8-24-9-7-16/h4-10,14-15,20,23,27H,11-13H2,1-3H3,(H,25,28)/t14-,15+,20-/m1/s1	412.483	ZXKRGMHNDBNPIZ-QEEYODRMSA-N	C22H28N4O4		chebi:25529		lincs	LSM-23104;	;formula	C22H28N4O4
chebi:132937				butyrylglycinate		butanamidoacetate	InChI=1S/C6H11NO3/c1-2-3-5(8)7-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1	C(CNC(=O)CCC)(=O)[O-]	N-butanoylglycinate	C6H10NO3	144.149	2-butyramidoacetate	WPSSBBPLVMTKRN-UHFFFAOYSA-M	butyramidoacetate	butanoylglycinate	N-butyrylglycinate	2-butanamidoacetate		chebi:35757		formula	C6H10NO3
chebi:84469				13-PAHSA		palmitic acid-13-hydroxystearic acid	CCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(O)=O	13-(hexadecanoyloxy)octadecanoic acid	InChI=1S/C34H66O4/c1-3-5-7-8-9-10-11-12-13-17-20-23-27-31-34(37)38-32(28-24-6-4-2)29-25-21-18-15-14-16-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)	538.88540	XCOROKUALFOQRK-UHFFFAOYSA-N	13-(palmitoyloxy)stearic acid	13-(palmitoyloxy)octadecanoic acid	C34H66O4		chebi:84426	chebi:15904		pmid	25303528;	;formula	C34H66O4
chebi:52308				2',7'-difluorofluorescein DHPE		JWQZJXQZJULNOV-UHFFFAOYSA-N	2-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[9-(hexadecanoyloxy)-6-hydroxy-6-oxido-12-oxo-5,7,11-trioxa-2-aza-6-phosphaheptacosan-1-oyl]benzoic acid	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12)OC(=O)CCCCCCCCCCCCCCC	Oregon Green 488 DHPE	C58H82F2NO14P	InChI=1S/C58H82F2NO14P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-54(64)71-40-43(74-55(65)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-73-76(69,70)72-34-33-61-57(66)42-31-32-44(45(35-42)58(67)68)56-46-36-48(59)50(62)38-52(46)75-53-39-51(63)49(60)37-47(53)56/h31-32,35-39,43,62H,3-30,33-34,40-41H2,1-2H3,(H,61,66)(H,67,68)(H,69,70)	2',7'-difluorofluorescein 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine	1086.24050				formula	C58H82F2NO14P
chebi:80850				Michelalbine		C17H15NO3	O[C@H]1[C@H]2NCCc3cc4OCOc4c(-c4ccccc14)c23	CKIYSMRPIBQTHQ-JKSUJKDBSA-N	281.30590	InChI=1S/C17H15NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-4,7,15-16,18-19H,5-6,8H2/t15-,16+/m0/s1				kegg	C16997;	;formula	C17H15NO3
chebi:59867				3-O-alpha-abequopyranosyl-alpha-D-mannopyranose		3-O-alpha-Abe-alpha-D-Man	310.29770	3-O-(3,6-dideoxy-alpha-D-xylo-hexopyranosyl)-alpha-D-mannopyranose	alpha-abequopyranosyl-(1->3)-alpha-D-mannopyranose	alpha-Abep-(1->3)-alpha-D-Manp	C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)C[C@H]1O	alpha-Abe-alpha-(1->3)-D-Man	InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3/t4-,5-,6-,7-,8-,9+,10+,11+,12-/m1/s1	S. thyphimurium O-antigen 4 determinant	QVRWXXYMZHICKL-LRYUFDBCSA-N	3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-alpha-D-mannopyranose	Abealpha1-3Manalpha	C12H22O9	3-O-alpha-Abep-alpha-D-Manp				pmid	6163199	327249	17558551;	;formula	C12H22O9
chebi:61411				divinyl ether fatty acid		divinyl ether FA	ether divinylique d'acides gras	divinyl ether FAs	divinyl oxa fatty acid	eter divinil de acidos grasos	divinyl ether fatty acids	divinyl oxa fatty acids		chebi:26208	chebi:61410	chebi:47985		pmid	11358142	15670154	10072406
chebi:104289				1-(4-methoxyphenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		PJDHXRQRCWLMLV-QZMQVMSPSA-N	470.562	InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-22-11-8-19(12-21(22)24(30)29(3)14-23(16)33-5)28-25(31)27-18-6-9-20(32-4)10-7-18/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17-,23+/m1/s1	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C	C25H34N4O5		chebi:24995		lincs	LSM-15654;	;formula	C25H34N4O5
chebi:37023		chebi:21201	chebi:6161	chebi:46332		L-2-aminoadipic acid		(S)-2-aminohexanedioic acid	L-2-Aminohexanedioate	L-2-Aminoadipate	N[C@@H](CCCC(O)=O)C(O)=O	(2S)-2-aminohexanedioic acid	C6H11NO4	L-alpha-Aminoadipate	InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1	L-2-Aminoadipic acid	161.15588	OYIFNHCXNCRBQI-BYPYZUCNSA-N	L-alpha-Aminoadipic acid		chebi:37024		beilstein	1724348;	;pdbechem	UN1;	;kegg	C00956;	;formula	C6H11NO4;	;cas	1118-90-7	542-32-5;	;reaxys	1724348;	;pmid	7205262	8899651	22589427;	;knapsack	C00007393;	;metacyc	CPD-468
chebi:58231				CTP(3-)		CTP(3-)	cytidine 5'-triphosphate(3-)	C9H13N3O14P3	InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1	PCDQPRRSZKQHHS-XVFCMESISA-K	cytidine 5'-triphosphate	5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]cytidine	Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1	CTP trianion	480.13250	cytidine 5'-triphosphate trianion				formula	C9H13N3O14P3
chebi:119936				2-fluorobenzoic acid [[amino-(5,7-dimethyl-3-pyrazolo[1,5-a]pyrimidinyl)methylidene]amino] ester		InChI=1S/C16H14FN5O2/c1-9-7-10(2)22-15(20-9)12(8-19-22)14(18)21-24-16(23)11-5-3-4-6-13(11)17/h3-8H,1-2H3,(H2,18,21)	CC1=CC(=NC2=C(C=NN12)C(=NOC(=O)C3=CC=CC=C3F)N)C	MEYBRRDRZNYOBF-UHFFFAOYSA-N	C16H14FN5O2	327.314				lincs	LSM-31379;	;formula	C16H14FN5O2
chebi:101109				3-[3-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[(4-methyl-1-piperazinyl)-oxomethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide		InChI=1S/C34H43N5O4S/c1-34(2,3)44(43)39-22-27-21-28(33(42)38-16-14-37(6)15-17-38)35-31(30(27)29(39)13-18-40)25-11-7-9-23(19-25)24-10-8-12-26(20-24)32(41)36(4)5/h7-12,19-21,29,40H,13-18,22H2,1-6H3/t29-,44-/m0/s1	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)C(=O)N(C)C)C(=O)N5CCN(CC5)C	C34H43N5O4S	617.804	JAGKHPQTGSVHMY-RGLUPAHUSA-N				lincs	LSM-12478;	;formula	C34H43N5O4S
chebi:126025				2-cyclopropyl-1-[(2S,3R)-2-(hydroxymethyl)-6-[oxo(pyridin-4-yl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone		C1CC1CC(=O)N2[C@@H]([C@H](C23CN(C3)C(=O)C4=CC=NC=C4)C5=CC=CC=C5)CO	JHGBJZJGBUIJRW-TZIWHRDSSA-N	InChI=1S/C23H25N3O3/c27-13-19-21(17-4-2-1-3-5-17)23(26(19)20(28)12-16-6-7-16)14-25(15-23)22(29)18-8-10-24-11-9-18/h1-5,8-11,16,19,21,27H,6-7,12-15H2/t19-,21-/m1/s1	391.464	C23H25N3O3				lincs	LSM-37592;	;formula	C23H25N3O3
chebi:5362				Girgensonine		216.279	InChI=1S/C13H16N2O/c14-10-13(15-8-2-1-3-9-15)11-4-6-12(16)7-5-11/h4-7,13,16H,1-3,8-9H2	HNFAREZIVBKEJQ-UHFFFAOYSA-N	C13H16N2O	Oc1ccc(cc1)C(C#N)N1CCCCC1	Girgensonine		chebi:18379		cas	486-30-6;	;kegg	C10148;	;knapsack	C00002042;	;formula	C13H16N2O
chebi:106932				N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		InChI=1S/C28H45N5O6S/c1-20-15-33(21(2)18-34)28(35)24-14-23(30(4)5)11-12-25(24)39-22(3)10-8-9-13-38-26(20)16-32(7)40(36,37)27-17-31(6)19-29-27/h11-12,14,17,19-22,26,34H,8-10,13,15-16,18H2,1-7H3/t20-,21+,22-,26-/m0/s1	579.754	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C	UJYZNBPSVBHVBP-MSZDEVHKSA-N	C28H45N5O6S		chebi:24995		lincs	LSM-18286;	;formula	C28H45N5O6S
chebi:3090				bicalutamide		LKJPYSCBVHEWIU-KRWDZBQOSA-N	C18H14F4N2O4S	bicalutamidum	Casodex	C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F	InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1	bicalutamide	(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide	bicalutamida	430.37300		chebi:18379	chebi:29347		wikipedia	Bicalutamide;	;beilstein	5364666;	;kegg	D00961	C08160;	;hmdb	HMDB15260;	;formula	C18H14F4N2O4S;	;drugbank	DB01128;	;cas	90357-06-5;	;patent	EP100172	US4636505;	;pmid	11915584	18062751;	;reaxys	5364666
chebi:79766				17beta-hydroxy-5alpha-androstane acetate		(5alpha)-androstan-17beta-yl acetate	InChI=1S/C21H34O2/c1-14(22)23-19-10-9-17-16-8-7-15-6-4-5-12-20(15,2)18(16)11-13-21(17,19)3/h15-19H,4-13H2,1-3H3/t15-,16+,17+,18+,19+,20+,21+/m1/s1	QRRJQHVSHGOFLL-MQWPULPWSA-N	17beta-Acetoxy-5alpha-androstane	C21H34O2	CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C	318.49350		chebi:47622		cas	1236-49-3;	;kegg	C15264;	;reaxys	2470027;	;formula	C21H34O2;	;pmid	5742873
chebi:66714				Pacificin H(rel)		[H][C@]12C[C@]1([H])[C@@](C)(CCC(OO)C(C)=C)CC\\C(C)=C\\[C@@H](C[C@]2(C)O)OC(C)=O	C22H36O5	FAXDRDJWQDFFGZ-XVDZUCNCSA-N	InChI=1S/C22H36O5/c1-14(2)20(27-25)8-10-21(5)9-7-15(3)11-17(26-16(4)23)13-22(6,24)19-12-18(19)21/h11,17-20,24-25H,1,7-10,12-13H2,2-6H3/b15-11+/t17-,18-,19-,20?,21+,22-/m0/s1	380.51820	rel-(1S,2S,4R,9R,10S)-9-(3-Hydroperoxy-4-methyl-4-penten-1-yl)-2-hydroxy-2,6,9-trimethylbicyclo[8.1.0]undec-5-en-4-ylacetate		chebi:26878		pmid	15679321;	;formula	C22H36O5
chebi:80368				L-Ascorbate 6-phosphate		InChI=1S/C6H9O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H2,11,12,13)/t2?,5-/m1/s1	KIENGQUGHPTFGC-DOAHDZERSA-N	C6H9O9P	OC(COP(O)(O)=O)[C@H]1OC(=O)C(O)=C1O	256.10400				kegg	C16186;	;formula	C6H9O9P
chebi:125816				N-[(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		QWTHGLUFUCUWTA-RLJUXYCZSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl	InChI=1S/C37H47Cl2N3O5/c1-25-21-42(26(2)24-43)37(45)31-20-30(40-36(44)19-28-11-6-5-7-12-28)14-16-34(31)47-27(3)10-8-9-17-46-35(25)23-41(4)22-29-13-15-32(38)33(39)18-29/h5-7,11-16,18,20,25-27,35,43H,8-10,17,19,21-24H2,1-4H3,(H,40,44)/t25-,26+,27-,35+/m1/s1	684.693	C37H47Cl2N3O5		chebi:24995		lincs	LSM-37384;	;formula	C37H47Cl2N3O5
chebi:128450				[(8R,9R,10S)-6-(4-fluorophenyl)sulfonyl-9-[4-(5-pyrimidinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C25H27FN4O3S	482.572	RKMNLHXHBJLNPW-ISJGIBHGSA-N	InChI=1S/C25H27FN4O3S/c26-21-7-9-22(10-8-21)34(32,33)29-11-1-2-12-30-23(15-29)25(24(30)16-31)19-5-3-18(4-6-19)20-13-27-17-28-14-20/h3-10,13-14,17,23-25,31H,1-2,11-12,15-16H2/t23-,24+,25+/m0/s1	C1CCN2[C@@H](CN(C1)S(=O)(=O)C3=CC=C(C=C3)F)[C@H]([C@H]2CO)C4=CC=C(C=C4)C5=CN=CN=C5				lincs	LSM-40005;	;formula	C25H27FN4O3S
chebi:81340				eupatolitin		2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one	InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)17(11)24-2)13(20)15(22)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-19,21-22H,1-2H3	346.28830	C17H14O8	WYKWHSPRHPZRCR-UHFFFAOYSA-N	eupatoletin	COc1cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c(O)c1OC		chebi:28802	chebi:23798		wikipedia	Eupatolitin;	;kegg	C17788;	;formula	C17H14O8;	;lipid_maps_instance	LMPK12112994;	;cas	29536-44-5;	;reaxys	1440994;	;pmid	25051625
chebi:131053				(1R)-1-(hydroxymethyl)-7-methoxy-2-(phenylmethyl)-N-propan-2-yl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		FTOODGFNVAJILU-DEOSSOPVSA-N	InChI=1S/C28H36N4O3/c1-19(2)29-27(34)31-13-11-28(12-14-31)18-32(16-20-7-5-4-6-8-20)24(17-33)26-25(28)22-10-9-21(35-3)15-23(22)30-26/h4-10,15,19,24,30,33H,11-14,16-18H2,1-3H3,(H,29,34)/t24-/m0/s1	C28H36N4O3	CC(C)NC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=CC=C5	476.611				lincs	LSM-42601;	;formula	C28H36N4O3
chebi:121385				N-(2-furanylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinecarboxamide		InChI=1S/C17H11F3N4O2S/c18-17(19,20)14-7-11(13-4-2-6-27-13)22-15-8-12(23-24(14)15)16(25)21-9-10-3-1-5-26-10/h1-8H,9H2,(H,21,25)	C17H11F3N4O2S	392.357	RTBYQNZNPHRABM-UHFFFAOYSA-N	C1=COC(=C1)CNC(=O)C2=NN3C(=CC(=NC3=C2)C4=CC=CS4)C(F)(F)F				lincs	LSM-32828;	;formula	C17H11F3N4O2S
chebi:103197				2-[(2S,5S,6S)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[3-(4-morpholinyl)propyl]acetamide		C23H34N4O7	WGFFUWNETOGMCB-BBTUJRGHSA-N	InChI=1S/C23H34N4O7/c28-14-21-18(26-23(30)25-16-2-5-19-20(12-16)33-15-32-19)4-3-17(34-21)13-22(29)24-6-1-7-27-8-10-31-11-9-27/h2,5,12,17-18,21,28H,1,3-4,6-11,13-15H2,(H,24,29)(H2,25,26,30)/t17-,18-,21+/m0/s1	478.540	C1C[C@@H]([C@H](O[C@@H]1CC(=O)NCCCN2CCOCC2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4				lincs	LSM-14542;	;formula	C23H34N4O7
chebi:23324				citrullines		citrullines		chebi:83925		formula	
chebi:39117				trans-allethrin		3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl rel-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	C19H26O3	2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl rel-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate		chebi:34572		formula	C19H26O3
chebi:67085				phosphatidylcholine O-44:3		PC(O-44:3)	GPCho(O-44:3)	PC O-44:3	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	C52H100NO7P	phosphatidylcholine(O-44:3)	881.72370		chebi:68489		formula	C52H100NO7P
chebi:35511				hydrazine hydrate		50.06052	hydrazine--water (1/1)	Hydrazine monohydrate	InChI=1S/H4N2.H2O/c1-2;/h1-2H2;1H2	IKDUDTNKRLTJSI-UHFFFAOYSA-N	H6N2O	Hydrazine hydroxide	Hydrazinium hydroxide	H4N2.H2O	NN.[H]O[H]				cas	7803-57-8;	;formula	H6N2O	H4N2.H2O
chebi:24765				idaric acid		C6H10O8		chebi:24577		formula	C6H10O8
chebi:40940				3-\{[(9-cyano-10-methyl-9,10-dihydroacridin-9-yl)carbonyl]amino\}propanoic acid		3-{[(9-CYANO-9,10-DIHYDRO-10-METHYLACRIDIN-9-YL)CARBONYL]AMINO}PROPANOIC ACID	FRBAOMHMZCGBOJ-UHFFFAOYSA-N	3-{[(9-cyano-10-methyl-9,10-dihydroacridin-9-yl)carbonyl]amino}propanoic acid	335.35660	C19H17N3O3	InChI=1S/C19H17N3O3/c1-22-15-8-4-2-6-13(15)19(12-20,14-7-3-5-9-16(14)22)18(25)21-11-10-17(23)24/h2-9H,10-11H2,1H3,(H,21,25)(H,23,24)	CN1c2ccccc2C(C#N)(C(=O)NCCC(O)=O)c2ccccc12		chebi:18379		pdb	1LO0;	;pdbechem	BC1;	;pmid	12093912;	;formula	C19H17N3O3
chebi:74103				CE(22:6)		C49H76O2	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(=O)*)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C	cholesterol ester(22:6)	697.128	cholesterol ester 22:6	CE 22:6		chebi:17002		formula	C49H76O2
chebi:115926				N-[(4R,7S,8S)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		GLPQOGXKNQYMAV-HOOSLVGPSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3	467.558	C26H33N3O5	InChI=1S/C26H33N3O5/c1-17-14-29(25(31)20-9-7-6-8-10-20)18(2)16-34-23-12-11-21(27-19(3)30)13-22(23)26(32)28(4)15-24(17)33-5/h6-13,17-18,24H,14-16H2,1-5H3,(H,27,30)/t17-,18+,24+/m0/s1		chebi:24995		lincs	LSM-27383;	;formula	C26H33N3O5
chebi:97055				N-[(2S,3S,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		C16H24N2O4	RGLUKSSVDYQFDC-HZSPNIEDSA-N	308.373	C1CC(C1)NC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3CC3	InChI=1S/C16H24N2O4/c19-9-14-13(18-16(21)10-4-5-10)7-6-12(22-14)8-15(20)17-11-2-1-3-11/h6-7,10-14,19H,1-5,8-9H2,(H,17,20)(H,18,21)/t12-,13+,14-/m1/s1				lincs	LSM-8434;	;formula	C16H24N2O4
chebi:133296				microcystin RR		O([C@]([C@](/C(=C(/C(=C(/[C@@]1(N(C(=O)[C@@](N(C(=O)[C@]([C@@](N(C(=O)[C@@](N(C(=O)[C@](N(C(=O)C(N(C(=O)C(C([C@@](N(C(=O)[C@]1(C([H])([H])[H])[H])[H])(C(O[H])=O)[H])([H])[H])([H])[H])C([H])([H])[H])=C([H])[H])[H])(C([H])([H])[H])[H])[H])(C(C(C(N=C(N([H])[H])N([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])(C(O[H])=O)[H])(C([H])([H])[H])[H])[H])(C(C(C(N=C(N([H])[H])N([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])[H])\\[H])/[H])\\C([H])([H])[H])/[H])(C([H])([H])[H])[H])(C(C2=C(C(=C(C(=C2[H])[H])[H])[H])[H])([H])[H])[H])C([H])([H])[H]	Cyanoginosin RR	C49H75N13O12	InChI=1S/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,26-24+/t27-,28-,29-,30+,33-,34-,35-,36+,37-,39+/m0/s1	1038.202	JIGDOBKZMULDHS-UUHBQKJESA-N				cas	111755-37-4;	;pubchem	6438357;	;formula	C49H75N13O12
chebi:71179				O-tiglylcarnitine		C12H21NO4	WURBQCVBQNMUQT-RMKNXTFCSA-N	243.29940	tiglylcarnitine	3-{[(2E)-2-methylbut-2-enoyl]oxy}-4-(trimethylammonio)butanoate	C\\C=C(/C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C	InChI=1S/C12H21NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h6,10H,7-8H2,1-5H3/b9-6+	3-{[(2E)-2-methylbut-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate		chebi:17387		cas	64191-86-2;	;hmdb	HMDB02366;	;pmid	14518824	23315938	22770225;	;formula	C12H21NO4
chebi:37188				hexafluoroplumbate(2-)		QOLGVJLVSSZAAY-UHFFFAOYSA-H	321.19042	F[Pb--](F)(F)(F)(F)F	PbF6(2-)	InChI=1S/6FH.Pb/h6*1H;/q;;;;;;+4/p-6	F6Pb	hexafluoridoplumbate(IV)	hexafluoridoplumbate(2-)	hexafluoroplumbate(2-)	[PbF6](2-)				gmelin	325690;	;formula	F6Pb;	;molbase	1119
chebi:86537				2,2-dimethylsuccinic acid		146.14120	GOHPTLYPQCTZSE-UHFFFAOYSA-N	C6H10O4	CC(C)(CC(O)=O)C(O)=O	InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)	2,2-dimethylbutanedioic acid		chebi:28383		cas	597-43-3;	;reaxys	1764476;	;formula	C6H10O4
chebi:101014				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3	InChI=1S/C26H34N4O5/c1-17-14-30(25(32)13-20-8-6-7-11-27-20)18(2)16-35-23-12-21(28-19(3)31)9-10-22(23)26(33)29(4)15-24(17)34-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,28,31)/t17-,18-,24+/m0/s1	482.573	C26H34N4O5	CZFNYPFIGBHAGJ-LLJLJFOGSA-N		chebi:24995		lincs	LSM-12387;	;formula	C26H34N4O5
chebi:91341				3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one		C15H8Br2INO2	520.942	InChI=1S/C15H8Br2INO2/c16-11-4-7(5-12(17)14(11)20)3-10-9-6-8(18)1-2-13(9)19-15(10)21/h1-6,20H,(H,19,21)	C1=CC2=C(C=C1I)C(=CC3=CC(=C(C(=C3)Br)O)Br)C(=O)N2	LMXYVLFTZRPNRV-UHFFFAOYSA-N				lincs	LSM-1029;	;formula	C15H8Br2INO2
chebi:83139				long-chain fatty acyl-CoA(4-)		a long-chain fatty acyl-CoA	C22H31N7O17P3SR	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O		chebi:77636		formula	C22H31N7O17P3SR
chebi:17317		chebi:21094	chebi:4248		D-sorbose		D-sorbose	C6H12O6	D-xylo-hex-2-ulose	D-Sor	D-xylo-Hexulose	D-Sorbose		chebi:27922		formula	C6H12O6
chebi:50476				diselane		diselane	H2Se2	dihydrogen diselenide	InChI=1S/H2Se2/c1-2/h1-2H	AVJWYAUVPWRPJX-UHFFFAOYSA-N	HSeSeH	159.93588	[H][Se][Se][H]	bis(hydridoselenium)(Se--Se)				gmelin	558110;	;formula	H2Se2
chebi:77157				ginsenoside C-Y		ginsenoside C-Y	C41H70O12	InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-51-35-33(48)30(45)24(43)19-50-35)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29-,30-,31+,32-,33+,34+,35-,36-,38-,39+,40+,41-/m0/s1	ginsenoside compound Y	754.98730	ginsenoside Y	(beta,12beta)-3,12-dihydroxydammar-24-en-20-yl 6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranoside	YNBYFOIDLBTOMW-QHNUHGIDSA-N	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C		chebi:36836	chebi:22798		metacyc	CPD-15457;	;pmid	22450790	23717145;	;formula	C41H70O12;	;reaxys	5696805
chebi:126303				(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-yl-2-(3-pyridinylmethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C28H37N5O3	491.626	FIDLKJOXSFLNIK-DEOSSOPVSA-N	CC(C)NC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CN=CC=C5	InChI=1S/C28H37N5O3/c1-19(2)30-27(35)32-12-9-28(10-13-32)18-33(16-20-6-5-11-29-15-20)24(17-34)26-25(28)22-8-7-21(36-4)14-23(22)31(26)3/h5-8,11,14-15,19,24,34H,9-10,12-13,16-18H2,1-4H3,(H,30,35)/t24-/m0/s1				lincs	LSM-37869;	;formula	C28H37N5O3
chebi:17559		chebi:19957	chebi:15122	chebi:1674	chebi:26792	chebi:26794	chebi:11741		3alpha(S)-strictosidine		[H][C@@]1(C[C@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)NCCc2c1[nH]c1ccccc21	Strictosidine	C27H34N2O9	InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1	530.56690	3-alpha(S)-Strictosidine	methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl]-3,4-dihydro-2H-pyran-5-carboxylate	XBAMJZTXGWPTRM-NTXHKPOFSA-N		chebi:22798	chebi:38481	chebi:25248		cas	20824-29-7;	;kegg	C03470;	;knapsack	C00029058;	;formula	C27H34N2O9
chebi:74041				alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol		C89H148N2O31P2	alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,polycis-undecaprenol	alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-galactopyranose	1804.06970	UQYSJTDLRLYPNU-OOXGFABVSA-N	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C89H148N2O31P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-111-123(107,108)122-124(109,110)121-86-71(91-65(15)97)82(75(101)68(50-94)114-86)117-85-70(90-64(14)96)81(74(100)67(49-93)113-85)118-89-84(120-87-79(105)77(103)72(98)63(13)112-87)83(76(102)69(51-95)116-89)119-88-80(106)78(104)73(99)66(48-92)115-88/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,92-95,98-106H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,96)(H,91,97)(H,107,108)(H,109,110)/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77+,78-,79-,80+,81+,82+,83-,84+,85+,86+,87-,88+,89-/m0/s1		chebi:26186		formula	C89H148N2O31P2
chebi:32282				Urdamycin G		InChI=1S/C37H46O14/c1-16-22(38)7-9-27(48-16)50-25-13-24(47-18(3)31(25)41)19-5-6-20-29(32(19)42)33(43)21-11-12-36(46)15-35(4,45)14-26(40)37(36,30(21)34(20)44)51-28-10-8-23(39)17(2)49-28/h5-6,11-12,16-18,22-25,27-28,31,38-39,41-42,45-46H,7-10,13-15H2,1-4H3/t16-,17-,18+,22-,23-,24+,25+,27-,28-,31+,35-,36-,37-/m0/s1	Urdamycin G	C37H46O14	C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]1C[C@@H](O[C@H](C)[C@H]1O)c1ccc2C(=O)C3=C(C=C[C@]4(O)C[C@@](C)(O)CC(=O)[C@]34O[C@H]3CC[C@H](O)[C@H](C)O3)C(=O)c2c1O	714.754	NXMILGRUJOPZOM-WCWCMWHBSA-N		chebi:22580		kegg	C12414;	;formula	C37H46O14
chebi:37377				2-hydroxycyclohexanecarboxylic acid		OC1CCCCC1C(O)=O	SNKAANHOVFZAMR-UHFFFAOYSA-N	2-hydroxycyclohexanecarboxylic acid	C7H12O3	InChI=1S/C7H12O3/c8-6-4-2-1-3-5(6)7(9)10/h5-6,8H,1-4H2,(H,9,10)	144.16838		chebi:35868		beilstein	2573887;	;formula	C7H12O3
chebi:116880				N-[6-[[cyclohexyl(oxo)methyl]amino]-3-pyridinyl]-2-pyridinecarboxamide		324.378	C1CCC(CC1)C(=O)NC2=NC=C(C=C2)NC(=O)C3=CC=CC=N3	InChI=1S/C18H20N4O2/c23-17(13-6-2-1-3-7-13)22-16-10-9-14(12-20-16)21-18(24)15-8-4-5-11-19-15/h4-5,8-13H,1-3,6-7H2,(H,21,24)(H,20,22,23)	C18H20N4O2	NMMJDUGVQCXDDF-UHFFFAOYSA-N		chebi:25529		lincs	LSM-28331;	;formula	C18H20N4O2
chebi:98450				(2R,3R,3aS,9bS)-1-[(2,5-difluorophenyl)methyl]-3-(hydroxymethyl)-2-(morpholine-4-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		C1COCCN1C(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@H]3N2CC5=C(C=CC(=C5)F)F)CO	C23H25F2N3O4	LANSPELNPINRAU-FTIBCMOBSA-N	445.460	InChI=1S/C23H25F2N3O4/c24-15-4-5-18(25)14(10-15)11-28-21-16(12-27-19(21)2-1-3-20(27)30)17(13-29)22(28)23(31)26-6-8-32-9-7-26/h1-5,10,16-17,21-22,29H,6-9,11-13H2/t16-,17-,21+,22-/m1/s1		chebi:22475		lincs	LSM-9829;	;formula	C23H25F2N3O4
chebi:113920				(2S)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		568.683	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	C30H36N2O7S	InChI=1S/C30H36N2O7S/c1-20-15-32(21(2)18-33)40(34,35)30-12-10-23(24-7-5-6-8-25(24)36-4)14-28(30)39-29(20)17-31(3)16-22-9-11-26-27(13-22)38-19-37-26/h5-14,20-21,29,33H,15-19H2,1-4H3/t20-,21+,29-/m1/s1	YWADXHNDBHGHLS-HNMNOHOESA-N				lincs	LSM-25352;	;formula	C30H36N2O7S
chebi:31856				mithramycin		CFCUWKMKBJTWLW-BKHRDMLASA-N	Plicamycin	InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1	Plicamycinum	Mithracin	(1S)-5-deoxy-1-C-[(2S,3S)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-D-xylulose	aureolic acid	Plicamycine	Mithramycinum	1085.14544	C52H76O24	[H][C@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O	Mithramycine				cas	18378-89-7;	;drugbank	DB06810;	;kegg	C12389	D00468;	;formula	C52H76O24
chebi:106438				2-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		LHCHELWHGOXDMN-QMTMVMCOSA-N	C21H33N3O5	InChI=1S/C21H33N3O5/c1-14-10-23(3)15(2)12-29-18-9-16(22-20(25)13-27-5)7-8-17(18)21(26)24(4)11-19(14)28-6/h7-9,14-15,19H,10-13H2,1-6H3,(H,22,25)/t14-,15+,19+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C	407.505		chebi:24995		lincs	LSM-17797;	;formula	C21H33N3O5
chebi:5726				Hircinol		242.270	UZIPEBBTICXJHN-UHFFFAOYSA-N	Hircinol	InChI=1S/C15H14O3/c1-18-13-8-11(16)7-10-6-5-9-3-2-4-12(17)14(9)15(10)13/h2-4,7-8,16-17H,5-6H2,1H3	C15H14O3	COc1cc(O)cc2CCc3cccc(O)c3-c12				cas	41060-05-3;	;kegg	C10261;	;knapsack	C00002884;	;formula	C15H14O3
chebi:102769				(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-[4-[dimethylamino(oxo)methyl]phenyl]phenyl]-3-(2-hydroxyethyl)-N-(phenylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		WJAYFAVILWHXQO-OJFHYHFNSA-N	C36H40N4O4S	624.795	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C(=O)N(C)C)C(=O)NCC5=CC=CC=C5	InChI=1S/C36H40N4O4S/c1-36(2,3)45(44)40-23-29-21-30(34(42)37-22-24-10-7-6-8-11-24)38-33(32(29)31(40)18-19-41)28-13-9-12-27(20-28)25-14-16-26(17-15-25)35(43)39(4)5/h6-17,20-21,31,41H,18-19,22-23H2,1-5H3,(H,37,42)/t31-,45-/m1/s1				lincs	LSM-14115;	;formula	C36H40N4O4S
chebi:87647				tolonium chloride		tolonium chloride	305.82600	C.I. 925	tolonii chloridum	Dimethyltoluthionine chloride	C.I. Basic Blue 17	3-Amino-7-(dimethylamino)-2-(methylphenazathionium) chloride	InChI=1S/C15H16N3S.ClH/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H/q+1;/p-1	basic blue 17	toluidine blue	cloruro de tolonio	toluidine blue O	Toluidene Blue O Chloride	[Cl-].CN(C)c1ccc2nc3cc(C)c(N)cc3[s+]c2c1	chlorure de tolonium	HNONEKILPDHFOL-UHFFFAOYSA-M	C.I. 52040	3-amino-7-(dimethylamino)-2-methylphenothiazin-5-ium chloride	Blutene chloride	Toluidinblau	C15H16ClN3S	toloni chloridum				cas	92-31-9;	;wikipedia	Tolonium_chloride;	;pmid	26055566	25910445	25972050	25670474	24981641	25463317	23884903	25752750;	;formula	C15H16ClN3S;	;reaxys	3580048
chebi:120810				3-(3-methoxyphenyl)-N-(3-pyridinyl)-4,5-dihydroisoxazole-5-carboxamide		COC1=CC=CC(=C1)C2=NOC(C2)C(=O)NC3=CN=CC=C3	OAYLZJHVKRLXBQ-UHFFFAOYSA-N	C16H15N3O3	InChI=1S/C16H15N3O3/c1-21-13-6-2-4-11(8-13)14-9-15(22-19-14)16(20)18-12-5-3-7-17-10-12/h2-8,10,15H,9H2,1H3,(H,18,20)	297.309		chebi:51683		lincs	LSM-32253;	;formula	C16H15N3O3
chebi:100644				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		WKDBULKSLWTRKP-ISCCLHIJSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4	InChI=1S/C29H40N4O5/c1-20-16-33(17-22-6-5-11-30-15-22)21(2)19-38-26-8-7-24(31-28(34)23-9-12-37-13-10-23)14-25(26)29(35)32(3)18-27(20)36-4/h5-8,11,14-15,20-21,23,27H,9-10,12-13,16-19H2,1-4H3,(H,31,34)/t20-,21+,27-/m0/s1	C29H40N4O5	524.653		chebi:24995		lincs	LSM-12018;	;formula	C29H40N4O5
chebi:60959				colnelenic acid		C18H28O3	292.41310	acide colnelenique	OYKAXBUWOIRLGF-VMBRNALUSA-N	InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13+,17-14+	CC\\C=C/C\\C=C/C=C/O\\C=C\\CCCCCCC(O)=O	(8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]-8-nonenoic acid	(8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]non-8-enoic acid		chebi:15904	chebi:59202	chebi:61411		cas	52591-16-9;	;kegg	C16320;	;knapsack	C00000448;	;pmid	17085514	11696374	15670154	10072406;	;formula	C18H28O3
chebi:118204				N-[2-[(2S,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide		C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)C2CC2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	InChI=1S/C18H25FN2O5S/c19-13-2-1-3-15(10-13)27(24,25)21-16-7-6-14(26-17(16)11-22)8-9-20-18(23)12-4-5-12/h1-3,10,12,14,16-17,21-22H,4-9,11H2,(H,20,23)/t14-,16-,17-/m0/s1	UXNIMKIHWHNNEY-XIRDDKMYSA-N	400.467	C18H25FN2O5S				lincs	LSM-29653;	;formula	C18H25FN2O5S
chebi:34100				1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene		ASZHPHJDCUIIBF-RJXQQRCHSA-N	N[C@@H](CCC(=O)N[C@@H](CSC1C(O)C=Cc2c1cccc2[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O	C20H24N4O9S	496.493	1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene	InChI=1S/C20H24N4O9S/c21-12(20(30)31)5-7-16(26)23-13(19(29)22-8-17(27)28)9-34-18-11-2-1-3-14(24(32)33)10(11)4-6-15(18)25/h1-4,6,12-13,15,18,25H,5,7-9,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/t12-,13-,15?,18?/m0/s1		chebi:16670		kegg	C14806;	;formula	C20H24N4O9S
chebi:29614				3-O-(alpha-L-olivosyl)oleandolide		C26H44O10	SBBLTTCUMKGRJI-GYHYDPCPSA-N	C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O	(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6,14-dihydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-alpha-L-arabino-hexopyranoside	L-olivosyl-oleandolide	InChI=1S/C26H44O10/c1-11-9-26(10-33-26)24(31)14(4)21(29)12(2)16(6)35-25(32)15(5)23(13(3)20(11)28)36-19-8-18(27)22(30)17(7)34-19/h11-23,27-30H,8-10H2,1-7H3/t11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,21-,22-,23-,26+/m0/s1	L-Olivosyl-oleandolide	516.62160		chebi:25106		kegg	C11991;	;pmid	11514520;	;formula	C26H44O10;	;lipid_maps_instance	LMPK04000032
chebi:125013				4-[[(1S,5R)-7-[4-(2-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]oxazole		CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=COC=N5	345.438	C22H23N3O	SXPFQPIEGAOSCE-CBQGHPETSA-N	InChI=1S/C22H23N3O/c1-15-4-2-3-5-19(15)16-6-8-17(9-7-16)22-20-11-25(12-21(22)24-20)10-18-13-26-14-23-18/h2-9,13-14,20-22,24H,10-12H2,1H3/t20-,21+,22?				lincs	LSM-36475;	;formula	C22H23N3O
chebi:68316				2-O-acetylbulbisine Trifluoroacetic acid		InChI=1S/C19H23NO6.C2HF3O2/c1-10(21)26-13-3-4-15-19(18(13)22)5-6-20(15)8-11-12(19)7-14-17(16(11)23-2)25-9-24-14;3-2(4,5)1(6)7/h7,13,15,18,22H,3-6,8-9H2,1-2H3;(H,6,7)/t13-,15+,18-,19-;/m0./s1	ZYTSUMQIOKJQNI-QCAFIXIBSA-N	C21H24F3NO8	475.41240	OC(=O)C(F)(F)F.[H][C@@]12CC[C@H](OC(C)=O)[C@H](O)[C@]11CCN2Cc2c(OC)c3OCOc3cc12				pmid	21314165;	;formula	C21H24F3NO8
chebi:68417				seco-plakortolide L		C[C@](O)(CCCCCCCCCCCCc1ccccc1)C[C@]1(C)OC(=O)C[C@@H]1O	InChI=1S/C26H42O4/c1-25(29,21-26(2)23(27)20-24(28)30-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,23,27,29H,3-10,12,15-16,19-21H2,1-2H3/t23-,25-,26-/m0/s1	C26H42O4	(4S,5S)-4-hydroxy-5-[(2S)-2-hydroxy-2-methyl-14-phenyltetradecyl]-5-methyldihydrofuran-2(3H)-one	APUHCCTYZGXKTG-RNXOBYDBSA-N	418.60930		chebi:22950		reaxys	21309208;	;formula	C26H42O4;	;pmid	21261297
chebi:11369				1L-myo-inositol 1,2,3,4,6-pentakisphosphate		myo-Inositol 1,2,3,4,6-pentakisphosphate	C6H17O21P5	CTPQAXVNYGZUAJ-QWBQGLJISA-N	O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O	InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4+,5-,6+	1L-myo-inositol 1,2,3,4,6-pentakis(dihydrogen phosphate)	580.05539		chebi:25447		beilstein	7742493	9175136;	;kegg	C15990;	;formula	C6H17O21P5
chebi:88296				Gallamin blue		1-carbamoyl-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium chloride	BPLLBVJAUUWCOC-UHFFFAOYSA-N	[Cl-].C1=2C=CC(=CC1=[O+]C3=C(N2)C(=CC(=C3O)O)C(=O)N)N(C)C	335.743	InChI=1S/C15H13N3O4.ClH/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20;/h3-6H,1-2H3,(H3-,16,17,19,20,21);1H	C.I. Mordant Blue 45	C.I. 51045	mordant blue 45	C15H14ClN3O4				cas	1563-02-6;	;reaxys	3825220;	;formula	C15H14ClN3O4;	;pmid	13442826
chebi:130514				[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-(3-pyridinyl)methanone		KAWIPUFCWVTOPB-SLQPCKNISA-N	COC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5=CN=CC=C5	C28H31N3O3	InChI=1S/C28H31N3O3/c1-34-26-9-3-2-8-23(26)20-10-12-21(13-11-20)27-24-18-30(28(33)22-7-6-14-29-17-22)15-4-5-16-31(24)25(27)19-32/h2-3,6-14,17,24-25,27,32H,4-5,15-16,18-19H2,1H3/t24-,25-,27+/m1/s1	457.565				lincs	LSM-42063;	;formula	C28H31N3O3
chebi:34777				Glutathione episulfonium ion		Glutathione episulfonium ion	InChI=1S/C12H19N3O6S/c13-7(12(20)21)1-2-9(16)15-8(6-22-3-4-22)11(19)14-5-10(17)18/h7-8H,1-6,13H2,(H3-,14,15,16,17,18,19,20,21)/p+1/t7-,8-/m0/s1	C12H20N3O6S	N[C@@H](CCC(=O)N[C@@H](C[S+]1CC1)C(=O)NCC(O)=O)C(O)=O	PWVNIRRYQGQWMG-YUMQZZPRSA-O	334.370		chebi:16670		kegg	C14874;	;formula	C12H20N3O6S
chebi:125936				[(8R,9S,10R)-9-[4-(1-cyclopentenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C26H33N3O/c30-19-25-26(23-9-7-22(8-10-23)21-5-1-2-6-21)24-18-28(15-3-4-16-29(24)25)17-20-11-13-27-14-12-20/h5,7-14,24-26,30H,1-4,6,15-19H2/t24-,25-,26-/m0/s1	C1CCN2[C@@H](CN(C1)CC3=CC=NC=C3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CCCC5	403.561	C26H33N3O	IIEQDBKKVIBHJT-GSDHBNRESA-N				lincs	LSM-37503;	;formula	C26H33N3O
chebi:61054				6-O-sulfonato-beta-D-glucosyl-(1->3)-[6-O-sulfonato-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine(2-)		906.79200	FNKSDORESPCROL-DRPJQWSUSA-L	C28H46N2O27S2	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C28H48N2O27S2/c1-7(32)29-13-23(56-27-21(40)19(38)15(34)11(54-27)5-50-58(43,44)45)18(37)10(52-25(13)42)4-49-26-14(30-8(2)33)24(17(36)9(3-31)53-26)57-28-22(41)20(39)16(35)12(55-28)6-51-59(46,47)48/h9-28,31,34-42H,3-6H2,1-2H3,(H,29,32)(H,30,33)(H,43,44,45)(H,46,47,48)/p-2/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+/m1/s1	6-O-sulfonato-beta-D-glucopyranosyl-(1->3)-[6-O-sulfonato-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-galactopyranose	6-O-O3S-beta-D-Glc-(1->3)-[6-O-O3S-beta-D-Glc-(1->3)-beta-D-GlcNAc-(1->6)]-beta-D-GalNAc(2-)		chebi:58958		formula	C28H46N2O27S2
chebi:65584				dragonamide A		C37H59N5O5	InChI=1S/C37H59N5O5/c1-13-14-15-17-20-27(8)34(44)40(10)31(25(4)5)36(46)42(12)32(26(6)7)37(47)41(11)30(24(2)3)35(45)39(9)29(33(38)43)23-28-21-18-16-19-22-28/h1,16,18-19,21-22,24-27,29-32H,14-15,17,20,23H2,2-12H3,(H2,38,43)/t27-,29-,30-,31-,32-/m0/s1	653.89490	N-methyl-N-[(2S)-2-methyloct-7-ynoyl]-L-valyl-N-methyl-L-valyl-N-methyl-L-valyl-Nalpha-methyl-L-phenylalaninamide	LFBMRFDBJDFLTN-QDNWXXHKSA-N	CC(C)[C@H](N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C)CCCCC#C)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O		chebi:73477	chebi:46895		reaxys	10226310;	;formula	C37H59N5O5;	;pmid	17441769
chebi:59621				L-lysyl-D-alanine		L-lysyl-D-alanine	InChI=1S/C9H19N3O3/c1-6(9(14)15)12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1	QOOWRKBDDXQRHC-RQJHMYQMSA-N	217.26550	C[C@@H](NC(=O)[C@@H](N)CCCCN)C(O)=O	Lys-Ala	C9H19N3O3		chebi:46761		pmid	2473994;	;formula	C9H19N3O3
chebi:34235				2,4,6-Trichloro-4'-biphenylol		LTQJFLVGNGVJCX-UHFFFAOYSA-N	273.543	4-Hydroxy-2',4',6'-trichlorobiphenyl	C12H7Cl3O	2,4,6-Trichloro-4'-biphenylol	Oc1ccc(cc1)-c1c(Cl)cc(Cl)cc1Cl	InChI=1S/C12H7Cl3O/c13-8-5-10(14)12(11(15)6-8)7-1-3-9(16)4-2-7/h1-6,16H		chebi:27096		cas	14962-28-8;	;kegg	C14189;	;formula	C12H7Cl3O
chebi:66704				7-methoxydeoxymorellin		(1R,3aS,5R,14aS)-8-hydroxy-5-methoxy-3,3,11,11-tetramethyl-1,13-bis(3-methylbut-2-en-1-yl)-3,3a,4,5-tetrahydro-7H,11H-1,5-methanofuro[3,4-g]pyrano[3,2-b]xanthene-7,15-dione	C34H40O7	USLTUZOWPRBQKK-CKBKNJJASA-N	560.67720	[H][C@@]12C[C@@]3(OC)C=C4C(=O)c5c(O)c6C=CC(C)(C)Oc6c(CC=C(C)C)c5O[C@@]14[C@@](CC=C(C)C)(OC2(C)C)C3=O	InChI=1S/C34H40O7/c1-18(2)10-11-21-27-20(13-14-30(5,6)39-27)25(35)24-26(36)22-16-32(38-9)17-23-31(7,8)41-33(29(32)37,15-12-19(3)4)34(22,23)40-28(21)24/h10,12-14,16,23,35H,11,15,17H2,1-9H3/t23-,32-,33-,34+/m0/s1		chebi:3992	chebi:37407		reaxys	11109912;	;formula	C34H40O7;	;pmid	17117343
chebi:119874				(4-tert-butylphenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]methanone		C25H28FN3OS	InChI=1S/C25H28FN3OS/c1-24(2,3)19-9-5-18(6-10-19)22(30)29-23(31)21(17-7-11-20(26)12-8-17)27-25(29)13-15-28(4)16-14-25/h5-12H,13-16H2,1-4H3	437.575	NQRAENRXDKBACU-UHFFFAOYSA-N	CC(C)(C)C1=CC=C(C=C1)C(=O)N2C(=S)C(=NC23CCN(CC3)C)C4=CC=C(C=C4)F				lincs	LSM-31318;	;formula	C25H28FN3OS
chebi:119805				5,6-dimethyl-1-octyl-4-benzimidazolamine		InChI=1S/C17H27N3/c1-4-5-6-7-8-9-10-20-12-19-17-15(20)11-13(2)14(3)16(17)18/h11-12H,4-10,18H2,1-3H3	CCCCCCCCN1C=NC2=C1C=C(C(=C2N)C)C	273.417	WRFSDGVWYLMDCA-UHFFFAOYSA-N	C17H27N3				lincs	LSM-31249;	;formula	C17H27N3
chebi:115839				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C26H34N4O5/c1-6-24(31)28-20-7-8-21-22(13-20)35-16-18(3)30(25(32)19-9-11-27-12-10-19)14-17(2)23(34-5)15-29(4)26(21)33/h7-13,17-18,23H,6,14-16H2,1-5H3,(H,28,31)/t17-,18-,23-/m1/s1	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CC=NC=C3)C)OC)C	482.573	C26H34N4O5	MWXNSOOKWBVWAA-PMAPCBKXSA-N		chebi:24995		lincs	LSM-27296;	;formula	C26H34N4O5
chebi:116749				4-methyl-N-[(5-nitro-2-furanyl)methylideneamino]-2-quinolinamine		CC1=CC(=NC2=CC=CC=C12)NN=CC3=CC=C(O3)[N+](=O)[O-]	NNWFDORZRKRZBL-UHFFFAOYSA-N	InChI=1S/C15H12N4O3/c1-10-8-14(17-13-5-3-2-4-12(10)13)18-16-9-11-6-7-15(22-11)19(20)21/h2-9H,1H3,(H,17,18)	296.281	C15H12N4O3				lincs	LSM-28201;	;formula	C15H12N4O3
chebi:120605				N-[[methyl-(phenylmethyl)amino]-sulfanylidenemethyl]-4-phenylbenzamide		C22H20N2OS	InChI=1S/C22H20N2OS/c1-24(16-17-8-4-2-5-9-17)22(26)23-21(25)20-14-12-19(13-15-20)18-10-6-3-7-11-18/h2-15H,16H2,1H3,(H,23,25,26)	360.474	VTWVDZGKNMLBDQ-UHFFFAOYSA-N	CN(CC1=CC=CC=C1)C(=S)NC(=O)C2=CC=C(C=C2)C3=CC=CC=C3				lincs	LSM-32048;	;formula	C22H20N2OS
chebi:49246				(S,Z)-alpha-bisabolene		YHBUQBJHSRGZNF-XIEDVDOYSA-N	C15H24	[H][C@@]1(CCC(C)=CC1)C(\\C)=C/CC=C(C)C	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-/t15-/m1/s1	(1S,9Z)-bisabola-4,7(11),9-triene	(4S)-4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene	204.35106		chebi:49241		beilstein	1942656;	;formula	C15H24
chebi:16871		chebi:20475	chebi:1929	chebi:12044		4-pyridoxolactone		4-pyridoxolactone	165.14612	Cc1ncc2COC(=O)c2c1O	4-Pyridoxolactone	InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3	4-pyridoxic acid lactone	4-Pyridoxic acid lactone	C8H7NO3	7-hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one	HHPDVQLBYQFYFA-UHFFFAOYSA-N		chebi:25000		cas	4753-19-9;	;beilstein	140752;	;kegg	C00971;	;formula	C8H7NO3
chebi:28774		chebi:19863	chebi:1365		3,3',5'-triiodothyronine		NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O	InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)	3,3',5'-triiodothyronine	O-(4-hydroxy-3,5-diiodophenyl)-3-iodotyrosine	4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenylalanine	Triiodothyronine, reverse	Reverse triiodothyronine	650.97353	HZCBWYNLGPIQRK-UHFFFAOYSA-N	3,3',5'-Triiodothyronine	C15H12I3NO4		chebi:24864		cas	5817-39-0;	;beilstein	2823534;	;kegg	C07639;	;formula	C15H12I3NO4
chebi:115040				2-(4-ethylanilino)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-thiazolone		InChI=1S/C20H20N2O4S/c1-4-12-5-7-14(8-6-12)21-20-22-19(24)17(27-20)11-13-9-15(25-2)18(23)16(10-13)26-3/h5-11,23H,4H2,1-3H3,(H,21,22,24)	384.451	CCC1=CC=C(C=C1)NC2=NC(=O)C(=CC3=CC(=C(C(=C3)OC)O)OC)S2	MDHXRSDCPWIQIZ-UHFFFAOYSA-N	C20H20N2O4S		chebi:51683		lincs	LSM-26502;	;formula	C20H20N2O4S
chebi:130976				1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-[oxo(2-pyrazinyl)methyl]-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		463.530	CC(=O)N1CC2(CCN(CC2)C(=O)C3=NC=CN=C3)C4=C([C@@H]1CO)N(C5=C4C=CC(=C5)OC)C	SLZGQCVOMHOTHN-NRFANRHFSA-N	C25H29N5O4	InChI=1S/C25H29N5O4/c1-16(32)30-15-25(6-10-29(11-7-25)24(33)19-13-26-8-9-27-19)22-18-5-4-17(34-3)12-20(18)28(2)23(22)21(30)14-31/h4-5,8-9,12-13,21,31H,6-7,10-11,14-15H2,1-3H3/t21-/m0/s1				lincs	LSM-42524;	;formula	C25H29N5O4
chebi:31297				Bolandiol dipropionate		C25H38O4	Bolandiol dipropionate				cas	1986-53-4;	;kegg	D01461;	;formula	C25H38O4
chebi:115220				3-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		PRIYVIVOOHHDTI-KYTVRQNUSA-N	InChI=1S/C28H39N3O5/c1-7-13-31-16-19(2)26(35-6)17-30(4)28(33)24-12-11-22(15-25(24)36-18-20(31)3)29-27(32)21-9-8-10-23(14-21)34-5/h8-12,14-15,19-20,26H,7,13,16-18H2,1-6H3,(H,29,32)/t19-,20-,26+/m1/s1	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)OC[C@H]1C)C)OC)C	C28H39N3O5	497.627		chebi:24995		lincs	LSM-26678;	;formula	C28H39N3O5
chebi:104670				1-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C34H52N4O6	JCVAFPCEYZSYDX-GSDPCRBASA-N	InChI=1S/C34H52N4O6/c1-23(2)35-34(41)36-28-13-16-31-30(18-28)33(40)38(25(4)22-39)19-24(3)32(43-17-9-8-10-26(5)44-31)21-37(6)20-27-11-14-29(42-7)15-12-27/h11-16,18,23-26,32,39H,8-10,17,19-22H2,1-7H3,(H2,35,36,41)/t24-,25+,26+,32-/m0/s1	612.801	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-16033;	;formula	C34H52N4O6
chebi:80826				Gamabufogenin		InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-21(22)19(26)12-23(2)17(8-10-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17-,18-,19-,21-,22+,23-,24+/m1/s1	C24H34O5	402.52380	C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1	Gamabufotalin	FMTLOAVOGWSPEF-KJRPADTMSA-N		chebi:26766		cas	465-11-2;	;kegg	C16962;	;formula	C24H34O5
chebi:79953				11beta,13-Dihydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid, delta-lactone		InChI=1S/C19H24O4/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)23-19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1	316.39150	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC(=O)O2	HRUQCNZVKJAMRO-KCZNZURUSA-N	C19H24O4				kegg	C15456;	;formula	C19H24O4
chebi:130679				4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-[(1-methyl-4-imidazolyl)sulfonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		NJEYAPCCJXRFPD-ZFJSRUIDSA-N	InChI=1S/C25H29N5O4S/c1-28(2)25(32)17-6-4-16(5-7-17)18-8-9-21-20(12-18)24-19(22(14-31)27-21)10-11-30(24)35(33,34)23-13-29(3)15-26-23/h4-9,12-13,15,19,22,24,27,31H,10-11,14H2,1-3H3/t19-,22-,24-/m1/s1	CN1C=C(N=C1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CC=C(C=C5)C(=O)N(C)C)N[C@@H]3CO	C25H29N5O4S	495.596				lincs	LSM-42228;	;formula	C25H29N5O4S
chebi:86281				1-nonanoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine		CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	(2R)-3-(nonanoyloxy)-2-(pentadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	TUHXUFUMGBKGKN-SSEXGKCCSA-N	C32H64NO8P	InChI=1S/C32H64NO8P/c1-6-8-10-12-14-15-16-17-18-19-21-23-25-32(35)41-30(28-38-31(34)24-22-20-13-11-9-7-2)29-40-42(36,37)39-27-26-33(3,4)5/h30H,6-29H2,1-5H3/t30-/m1/s1	621.82620		chebi:85564		formula	C32H64NO8P
chebi:77274				1-alkyl-3-acyl-sn-glycerol		O[C@H](CO[*])COC([*])=O	1-O-alkyl-3-acyl-sn-glycerol	C4H6O4R2		chebi:76225		formula	C4H6O4R2
chebi:127388				N-ethyl-3-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]benzamide		398.471	CCC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(CC)C(=O)C3=CC(=CC=C3)F	C23H27FN2O3	InChI=1S/C23H27FN2O3/c1-3-21(28)26-19(22(20(26)15-27)16-9-6-5-7-10-16)14-25(4-2)23(29)17-11-8-12-18(24)13-17/h5-13,19-20,22,27H,3-4,14-15H2,1-2H3/t19-,20-,22-/m1/s1	IEPBIIJIEGXQRE-KCZVDYSFSA-N				lincs	LSM-38946;	;formula	C23H27FN2O3
chebi:117168				4-(dimethylamino)benzoic acid [2-(cycloheptylamino)-2-oxoethyl] ester		C18H26N2O3	CN(C)C1=CC=C(C=C1)C(=O)OCC(=O)NC2CCCCCC2	VLJKAQPMZUVCPF-UHFFFAOYSA-N	InChI=1S/C18H26N2O3/c1-20(2)16-11-9-14(10-12-16)18(22)23-13-17(21)19-15-7-5-3-4-6-8-15/h9-12,15H,3-8,13H2,1-2H3,(H,19,21)	318.411		chebi:36054		lincs	LSM-28617;	;formula	C18H26N2O3
chebi:83008				(2S)-2,6-dimethylheptan-1-ol		(2S)-2,6-dimethylheptan-1-ol	CC(C)CCC[C@H](C)CO	RCYIBFNZRWQGNB-VIFPVBQESA-N	144.25450	InChI=1S/C9H20O/c1-8(2)5-4-6-9(3)7-10/h8-10H,4-7H2,1-3H3/t9-/m0/s1	C9H20O		chebi:83104		reaxys	1918664;	;formula	C9H20O;	;pmid	16462083
chebi:46658				heptitol		heptitols	heptitol		chebi:17522		
chebi:112134				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(2-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		HCZWFODQKFSZHJ-XHNVNVPESA-N	508.610	InChI=1S/C28H36N4O5/c1-18-15-32(26(33)14-21-7-5-6-12-29-21)19(2)17-37-24-11-10-22(30-27(34)20-8-9-20)13-23(24)28(35)31(3)16-25(18)36-4/h5-7,10-13,18-20,25H,8-9,14-17H2,1-4H3,(H,30,34)/t18-,19-,25+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CC=CC=N4	C28H36N4O5		chebi:24995		lincs	LSM-23546;	;formula	C28H36N4O5
chebi:117133				2,5-bis(3,5-dimethyl-1-phenyl-4-pyrazolyl)-1,3,4-oxadiazole		CC1=C(C(=NN1C2=CC=CC=C2)C)C3=NN=C(O3)C4=C(N(N=C4C)C5=CC=CC=C5)C	InChI=1S/C24H22N6O/c1-15-21(17(3)29(27-15)19-11-7-5-8-12-19)23-25-26-24(31-23)22-16(2)28-30(18(22)4)20-13-9-6-10-14-20/h5-14H,1-4H3	C24H22N6O	410.472	WOASUTLIZIBWDW-UHFFFAOYSA-N				lincs	LSM-28582;	;formula	C24H22N6O
chebi:123299				N-(2-methylphenyl)-2-[5-[4-(4-morpholinyl)phenyl]-2-tetrazolyl]acetamide		CC1=CC=CC=C1NC(=O)CN2N=C(N=N2)C3=CC=C(C=C3)N4CCOCC4	378.428	PZHLOUOCQPUNQV-UHFFFAOYSA-N	C20H22N6O2	InChI=1S/C20H22N6O2/c1-15-4-2-3-5-18(15)21-19(27)14-26-23-20(22-24-26)16-6-8-17(9-7-16)25-10-12-28-13-11-25/h2-9H,10-14H2,1H3,(H,21,27)				lincs	LSM-34741;	;formula	C20H22N6O2
chebi:6780		chebi:248004		mesoridazine		10-(2(1-Methyl-2-piperidyl)ethyl)-2-(methylsulfinyl)phenothiazine	10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfinyl)-10H-phenothiazine	CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O	10-(2-(1-Methyl-2-piperidyl)ethyl)-2-methylsulfinyl phenothiazine	mesoridazinum	thioridazine-2-sulfoxide	386.57400	2-Methanesulfinyl-10-[2-(1-methyl-piperidin-2-yl)-ethyl]-10H-phenothiazine	C21H26N2OS2	thioridazine thiomethyl sulfoxide	Mesoridazine	InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3	TPS-23	SLVMESMUVMCQIY-UHFFFAOYSA-N	mesoridazina	mesoridazine				wikipedia	Mesoridazine;	;lincs	LSM-1329;	;kegg	D02671	C07143;	;formula	C21H26N2OS2;	;patent	US3084161;	;cas	5588-33-0;	;drugbank	DB00933;	;reaxys	1033986
chebi:78976				ascr#38		InChI=1S/C27H52O6/c1-22(32-27-25(29)21-24(28)23(2)33-27)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26(30)31/h22-25,27-29H,3-21H2,1-2H3,(H,30,31)/t22-,23+,24-,25-,27-/m1/s1	NISHIBVYPLRXFI-VYXBAIFMSA-N	472.69820	C[C@H](CCCCCCCCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	20R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-henicosanoic acid	(20R)-20-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]henicosanoic acid	C27H52O6		chebi:25384		smid	ascr%2338%0D;	;cas	1355681-91-2;	;pmid	22239548;	;formula	C27H52O6;	;reaxys	22233510
chebi:81172				Chikusetsusaponin Ib		927.07970	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C7O)C(O)C6O)C(=O)OC6OC(O)C(O)C(O)C6CO)C(C)(C)C5CCC34C)C2C1)C(O)=O	C47H74O18	InChI=1S/C47H74O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)22(23(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)61-40-33(55)30(52)34(62-39-32(54)29(51)24(20-49)60-39)35(63-40)37(57)65-38-21(19-48)28(50)31(53)36(56)64-38/h8,21,23-36,38-40,48-56H,9-20H2,1-7H3,(H,58,59)	HUSFIDYRQHYZEL-UHFFFAOYSA-N				kegg	C17545;	;formula	C47H74O18
chebi:53537				poly(2-hydroxyethyl methacrylate) macromolecule		(C6H10O3)n	Poly-HEMA	Polyhydroxyethyl methacrylate	Polyglycol methacrylate	poly{1-[(2-hydroxyethoxy)carbonyl]-1-methylethylene}	poly(2-hydroxyethyl methacrylate)	PHEMA				beilstein	9613889	8192026;	;cas	25249-16-5;	;formula	(C6H10O3)n
chebi:97427				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(3-piperidin-1-ylpropanoyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(pyridin-4-ylmethyl)acetamide		C1CCN(CC1)CCC(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)NCC4=CC=NC=C4)O	474.594	C25H38N4O5	InChI=1S/C25H38N4O5/c30-20-16-29(25(32)8-13-28-11-2-1-3-12-28)22-5-4-21(34-23(22)18-33-17-20)14-24(31)27-15-19-6-9-26-10-7-19/h6-7,9-10,20-23,30H,1-5,8,11-18H2,(H,27,31)/t20-,21-,22+,23-/m0/s1	VASBZAZXGIOICB-GPJHCHHRSA-N				lincs	LSM-8806;	;formula	C25H38N4O5
chebi:37574		chebi:15230	chebi:46189	chebi:15231		thiamine(1+) monophosphate(1-)		2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl hydrogen phosphate	THIAMIN PHOSPHATE	344.32770	Cc1ncc(C[n+]2csc(CCOP(O)([O-])=O)c2C)c(N)n1	HZSAJDVWZRBGIF-UHFFFAOYSA-N	C12H17N4O4PS	InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)				beilstein	3917125;	;pdbechem	TPS;	;hmdb	HMDB02666;	;gmelin	1056035;	;formula	C12H17N4O4PS
chebi:99416				1-[(4S,7S,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4	InChI=1S/C29H38N4O5/c1-19-16-33(27(34)14-21-10-11-21)20(2)18-38-25-13-12-23(31-29(36)30-22-8-6-5-7-9-22)15-24(25)28(35)32(3)17-26(19)37-4/h5-9,12-13,15,19-21,26H,10-11,14,16-18H2,1-4H3,(H2,30,31,36)/t19-,20-,26+/m0/s1	C29H38N4O5	522.637	ZWMNFEZEGHFZOH-CUVVAGTFSA-N		chebi:24995		lincs	LSM-10795;	;formula	C29H38N4O5
chebi:30865				dihydroorotic acid		2,6-dioxohexahydropyrimidine-4-carboxylic acid	InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)	Hydroorotic acid	DL-dihydroortotic acid	158.11222	4,5-dihydroorotic acid	OC(=O)C1CC(=O)NC(=O)N1	5,6-dihydro-orotic acid	UFIVEPVSAGBUSI-UHFFFAOYSA-N	C5H6N2O4		chebi:26447	chebi:25384		wikipedia	4\,5-Dihydroorotic_acid;	;cas	155-54-4;	;formula	C5H6N2O4;	;drugbank	DB02129;	;beilstein	155267	83959;	;patent	US2773872;	;reaxys	83959
chebi:77227				(9Z,12Z,15Z,18Z)-tetracosatetraenoate		C24H39O2	359.56580	Tetracosatetraenoate	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCC([O-])=O	all-cis-tetracosa-9,12,15,18-tetraenoate	(9Z,12Z,15Z,18Z)-tetracosatetraenoate	(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoate	MMJZTSLHOIGZPU-DOFZRALJSA-M	InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-23H2,1H3,(H,25,26)/p-1/b7-6-,10-9-,13-12-,16-15-	C24:4(omega-6)(1-)		chebi:76567	chebi:78061	chebi:58950		hmdb	HMDB06246;	;formula	C24H39O2
chebi:120427				2-oxo-4-phenyl-6-(phenylmethylthio)-3,4-dihydro-1H-pyridine-5-carbonitrile		C19H16N2OS	C1C(C(=C(NC1=O)SCC2=CC=CC=C2)C#N)C3=CC=CC=C3	InChI=1S/C19H16N2OS/c20-12-17-16(15-9-5-2-6-10-15)11-18(22)21-19(17)23-13-14-7-3-1-4-8-14/h1-10,16H,11,13H2,(H,21,22)	KNKSAQZCBJITEX-UHFFFAOYSA-N	320.410				lincs	LSM-31870;	;formula	C19H16N2OS
chebi:50471				primary arylamine		primary arylamine		chebi:32877		formula	
chebi:57894				berbamuninium(2+)		berbamuninium cation	berbamunine	598.72850	FDABVSXGAMFQQH-XZWHSSHBSA-P	berbamuninium	COc1cc2CC[NH+](C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O	C36H42N2O6	InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30+/m0/s1	(1S)-7-hydroxy-1-[4-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium	berbamunine(2+)	berbamunine cation				formula	C36H42N2O6
chebi:7789		chebi:177779		orphenadrine		N,N-dimethyl-2-(phenyl(o-tolyl)methoxy)ethanamine	N,N-dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanamine	Orphenadrine	orphenadrinum	C18H23NO	N,N-dimethyl-2-(alpha-2-tolylbenzoyloxy)ethylamine	269.38130	QVYRGXJJSLMXQH-UHFFFAOYSA-N	CN(C)CCOC(c1ccccc1)c1ccccc1C	InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3	phenyl-o-tolylmethyl dimethyaminoethyl ether	N,N-dimethyl-2-[(o-methyl-alpha-phenylbenzyl)oxy]ethylamine	o-methyldiphenhydramine	2-(phenyl-o-tolylmethoxy)ethyldimethylamine	2-methyldiphenhydramine	beta-dimethylaminoethyl 2-methylbenzhydryl ether	Dimethyl-[2-(phenyl-o-tolyl-methoxy)-ethyl]-amine	orphenadrine	ORPHENADRINE	orfenadrina	o-monomethyldiphenhydramine		chebi:25698		wikipedia	Orphenadrine;	;lincs	LSM-1630;	;kegg	C07935	D08305;	;formula	269.38130	C18H23NO;	;drugbank	DB01173;	;cas	83-98-7;	;patent	US2567351	US2991225;	;reaxys	1885151
chebi:109085				(5-phenyl-3-isoxazolyl)-(1-pyrrolidinyl)methanone		C1CCN(C1)C(=O)C2=NOC(=C2)C3=CC=CC=C3	C14H14N2O2	JDBDMIPWPHEKEQ-UHFFFAOYSA-N	InChI=1S/C14H14N2O2/c17-14(16-8-4-5-9-16)12-10-13(18-15-12)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2	242.274				lincs	LSM-20483;	;formula	C14H14N2O2
chebi:106188				N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		C18H26BrN3O5	SBYAEQQHLNEWQQ-SLEUVZQESA-N	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)COC)Br)[C@@H](C)CO	InChI=1S/C18H26BrN3O5/c1-11-7-22(12(2)9-23)18(25)14-5-13(19)6-20-17(14)27-15(11)8-21(3)16(24)10-26-4/h5-6,11-12,15,23H,7-10H2,1-4H3/t11-,12-,15+/m0/s1	444.320		chebi:35618		lincs	LSM-17549;	;formula	C18H26BrN3O5
chebi:28863		chebi:13636	chebi:24038	chebi:24054		flavanones		a flavanone	212.15930	2,3-dihydroflavones	[*]c1c([*])c([*])c(c([*])c1[*])C1([*])Oc2c([*])c([*])c([*])c([*])c2C(=O)C1([*])[*]	C15O2R12		chebi:3992		wikipedia	Flavanone;	;metacyc	FLAVANONES;	;formula	C15O2R12
chebi:104424				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		486.562	C25H34N4O6	InChI=1S/C25H34N4O6/c1-7-23(30)29-12-15(2)22(33-6)13-28(5)25(32)19-9-8-18(11-21(19)34-14-16(29)3)26-24(31)20-10-17(4)35-27-20/h8-11,15-16,22H,7,12-14H2,1-6H3,(H,26,31)/t15-,16+,22+/m1/s1	CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@@H]1C)C)OC)C	ILZDYFIBDLQWDD-VVBPWWLESA-N		chebi:24995		lincs	LSM-15788;	;formula	C25H34N4O6
chebi:114033				2-(dimethylamino)-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)CN(C)C)C)[C@@H](C)CO	C24H37N3O5S	InChI=1S/C24H37N3O5S/c1-7-8-9-10-20-11-12-23-21(13-20)32-22(15-26(6)24(29)16-25(4)5)18(2)14-27(19(3)17-28)33(23,30)31/h11-13,18-19,22,28H,7-8,14-17H2,1-6H3/t18-,19+,22-/m1/s1	479.635	BYBGYSIHVXXZCT-XQBPLPMBSA-N				lincs	LSM-25465;	;formula	C24H37N3O5S
chebi:4414				Deoxylapachol		CC(C)=CCC1=CC(=O)c2ccccc2C1=O	InChI=1S/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3	OSDFYZPKJKRCRR-UHFFFAOYSA-N	226.271	Deoxylapachol	C15H14O2		chebi:132142		cas	3568-90-9;	;kegg	C10325;	;knapsack	C00002813;	;formula	C15H14O2
chebi:102018				(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		552.609	LVUSIZZVUUASSP-JXXFODFXSA-N	C23H35F3N4O6S	InChI=1S/C23H35F3N4O6S/c1-6-9-27-22(32)30-11-15(2)20(35-5)12-29(4)21(31)18-8-7-17(10-19(18)36-13-16(30)3)28-37(33,34)14-23(24,25)26/h7-8,10,15-16,20,28H,6,9,11-14H2,1-5H3,(H,27,32)/t15-,16-,20-/m1/s1	CCCNC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)OC[C@H]1C)C)OC)C		chebi:24995		lincs	LSM-13379;	;formula	C23H35F3N4O6S
chebi:122920				2-[(1R,3R,4aS,9aR)-6-[(2-cyclopropyl-1-oxoethyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		WISUKBIGDPLILZ-MGPHVCOZSA-N	InChI=1S/C19H23NO6/c21-9-16-19-14(7-12(25-16)8-18(23)24)13-6-11(3-4-15(13)26-19)20-17(22)5-10-1-2-10/h3-4,6,10,12,14,16,19,21H,1-2,5,7-9H2,(H,20,22)(H,23,24)/t12-,14+,16-,19-/m1/s1	C19H23NO6	361.390	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)O				lincs	LSM-34363;	;formula	C19H23NO6
chebi:131969				(11S,12R)-EET(1-)		(5Z,8Z)-10-{(2S,3R)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoate	C20H31O3	DXOYQVHGIODESM-LZXKBWHHSA-M	(11S,12R)-epoxy-(5Z,8Z,14Z)-icosatrienoate	11(S),12(R)-EET(1-)	(11S,12R)-EpETrE(1-)	C(CCC)C/C=C\\C[C@@H]1[C@H](C/C=C\\C/C=C\\CCCC([O-])=O)O1	(11S,12R)-epoxy-(5Z,8Z,14Z)-eicosatrienoate	InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/p-1/b8-6-,12-9-,13-10-/t18-,19+/m1/s1	319.459		chebi:76625		pmid	20972997;	;formula	C20H31O3
chebi:84632				N(1)-methyl-cGMP		1-methyl-cyclic-GMP	FBEZEINIPFPIME-KQYNXXCUSA-N	359.23190	1-methylguanosine 3',5'-(hydrogen phosphate)	1-methyl-cGMP	1-methyl-3',5'-cyclic-GMP	N(1)-methyl-cyclic GMP	C11H14N5O7P	1-methylguanosine 3',5'-cyclic monophosphate	Cn1c(N)nc2n(cnc2c1=O)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O	InChI=1S/C11H14N5O7P/c1-15-9(18)5-8(14-11(15)12)16(3-13-5)10-6(17)7-4(22-10)2-21-24(19,20)23-7/h3-4,6-7,10,17H,2H2,1H3,(H2,12,14)(H,19,20)/t4-,6-,7-,10-/m1/s1	2-amino-9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1-methyl-1,9-dihydro-6H-purin-6-one	1-Me-cGMP		chebi:19834		reaxys	8581728;	;formula	C11H14N5O7P;	;pmid	24605759
chebi:121091				N-[5-[(2,2-dimethyl-1-oxopropyl)amino]-2-pyridinyl]-2-furancarboxamide		C15H17N3O3	GHRFBZFIFYIEKN-UHFFFAOYSA-N	InChI=1S/C15H17N3O3/c1-15(2,3)14(20)17-10-6-7-12(16-9-10)18-13(19)11-5-4-8-21-11/h4-9H,1-3H3,(H,17,20)(H,16,18,19)	CC(C)(C)C(=O)NC1=CN=C(C=C1)NC(=O)C2=CC=CO2	287.314				lincs	LSM-32534;	;formula	C15H17N3O3
chebi:66614				neobavaisoflavone		C20H18O4	CC(C)=CCc1cc(ccc1O)-c1coc2cc(O)ccc2c1=O	OBGPEBYHGIUFBN-UHFFFAOYSA-N	7,4'-dihydroxy-3'-(3-methyl-buten-2-yl)isoflavone	7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one	322.35450	InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3	7,4'-dihydroxy-3'-(gamma,gamma-dimethylallyl)isoflavone	7-hydroxy-3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-1-benzopyran-4-one		chebi:55465		lipid_maps_instance	LMPK12050027;	;pmid	9544566	23323951	22397994	8759164;	;formula	C20H18O4;	;reaxys	4518386
chebi:75352				6-chloro-3-phenyl[1,2,4]triazolo[4,3-b]pyridazine		InChI=1S/C11H7ClN4/c12-9-6-7-10-13-14-11(16(10)15-9)8-4-2-1-3-5-8/h1-7H	230.65300	CTKDTIYRVIGDLE-UHFFFAOYSA-N	C11H7ClN4	Clc1ccc2nnc(-c3ccccc3)n2n1				reaxys	613422;	;formula	C11H7ClN4
chebi:92706				1-(3,4-dihydroxyphenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone		SLHDNIDGJASXKC-UHFFFAOYSA-N	C20H19N3O4S	397.449	InChI=1S/C20H19N3O4S/c1-3-9-23-19(14-5-4-6-15(10-14)27-2)21-22-20(23)28-12-18(26)13-7-8-16(24)17(25)11-13/h3-8,10-11,24-25H,1,9,12H2,2H3	COC1=CC=CC(=C1)C2=NN=C(N2CC=C)SCC(=O)C3=CC(=C(C=C3)O)O		chebi:76224		lincs	LSM-2890;	;formula	C20H19N3O4S
chebi:128233				(1S,2aR,8bR)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-[oxo(pyridin-4-yl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		C1[C@H]2[C@H]([C@H](N2C(=O)C3=CC=NC=C3)CO)C4=CC=CC=C4N1C(=O)NC5=CC(=CC=C5)Cl	InChI=1S/C24H21ClN4O3/c25-16-4-3-5-17(12-16)27-24(32)28-13-20-22(18-6-1-2-7-19(18)28)21(14-30)29(20)23(31)15-8-10-26-11-9-15/h1-12,20-22,30H,13-14H2,(H,27,32)/t20-,21+,22+/m0/s1	448.902	CCCMDIPFDONFPS-BHDDXSALSA-N	C24H21ClN4O3				lincs	LSM-39788;	;formula	C24H21ClN4O3
chebi:131977				1,2-dioleoyl-3-[(11Z)-icosenoyl]-sn-glycerol		Triacylglycerol(56:3)	Triacylglycerol(18:1/18:1/20:1)	TAG(18:1n9/18:1n9/20:1n9)	TG(18:1(9Z)/18:1(9Z)/20:1(11Z))	TG(18:1/18:1/20:1)	TG(56:3)	TAG(18:1/18:1/20:1)	TG(18:1w9/18:1w9/20:1w9)	TG(18:1n9/18:1n9/20:1n9)	C59H108O6	913.487	2,3-bis{[(9Z)-octadec-9-enoyl]oxy}propyl (11Z)-icos-11-enoate	QXMHHXQBBKDSSL-BAQZNRHJSA-N	TAG(56:3)	1,2-di-(9Z-octadecenoyl)-3-(11Z-eicosenoyl)-sn-glycerol	O([C@H](COC(CCCCCCC/C=C\\CCCCCCCC)=O)COC(=O)CCCCCCCCC/C=C\\CCCCCCCC)C(=O)CCCCCCC/C=C\\CCCCCCCC	1-Oleoyl-2-oleoyl-3-eicosenoyl-glycerol	Triacylglycerol(18:1w9/18:1w9/20:1w9)	Triacylglycerol(18:1n9/18:1n9/20:1n9)	TAG(18:1w9/18:1w9/20:1w9)	InChI=1S/C59H108O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h25-28,30-31,56H,4-24,29,32-55H2,1-3H3/b28-25-,30-26-,31-27-/t56-/m1/s1		chebi:64615	chebi:85843		hmdb	HMDB05454;	;formula	C59H108O6;	;lipid_maps_instance	LMGL03010484
chebi:17842		chebi:12621	chebi:27160	chebi:15034	chebi:9764	chebi:26528	chebi:42644	chebi:12620	chebi:15272		trypanothione		BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE	Reduced trypanothione	N1,N8-Bis-(glutathionyl)spermidine	InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1	C27H49N9O10S2	TSH	N1,N8-Bis(gamma-L-glutamyl-L-cysteinyl-glycyl)spermidine	PHDOXVGRXXAYEB-VJANTYMQSA-N	(2S,7R,26R,31S)-2,31-diamino-7,26-bis(mercaptomethyl)-5,8,11,22,25,28-hexaoxo-6,9,12,16,21,24,27-heptaazadotriacontane-1,32-dioic acid	Trypanothion	N1,N8-Bis(glutathionyl)spermidine	(2S,7R,26R,31S)-2,31-diamino-5,8,11,22,25,28-hexaoxo-7,26-bis(sulfanylmethyl)-6,9,12,16,21,24,27-heptaazadotriacontane-1,32-dioic acid	N1,N8-Bis-(gamma-L-glutamyl-L-cysteinyl-glycyl)-spermidine	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O	723.86462	Trypanothione				beilstein	6559471;	;pdbechem	GCG;	;kegg	C02090;	;formula	C27H49N9O10S2;	;cas	96304-42-6;	;drugbank	DB03470
chebi:102208				N-[(5S,6R,9R)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		DDFXZAACYDZOLE-KHCICDEESA-N	InChI=1S/C25H41N3O5S/c1-18-14-28(15-20-9-7-6-8-10-20)19(2)17-33-23-13-21(26-34(5,30)31)11-12-22(23)25(29)27(3)16-24(18)32-4/h11-13,18-20,24,26H,6-10,14-17H2,1-5H3/t18-,19-,24-/m1/s1	495.677	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3	C25H41N3O5S		chebi:24995		lincs	LSM-13566;	;formula	C25H41N3O5S
chebi:114912				N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)-2-propenamide		ZCPCVRZWDGRYBS-UHFFFAOYSA-N	CCOCCN1C2=C(C=C(C=C2)NC(=O)C)SC1=NC(=O)C=CC3=CC=CC=C3Cl	443.948	InChI=1S/C22H22ClN3O3S/c1-3-29-13-12-26-19-10-9-17(24-15(2)27)14-20(19)30-22(26)25-21(28)11-8-16-6-4-5-7-18(16)23/h4-11,14H,3,12-13H2,1-2H3,(H,24,27)	C22H22ClN3O3S				lincs	LSM-26375;	;formula	C22H22ClN3O3S
chebi:79789				11beta,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one		InChI=1S/C20H28O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h6,8,10,14-17,22-23H,4-5,7,9,11H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-/m0/s1	C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	C20H28O3	316.43450	JYSKGJQTRZNVIX-OWLVHUDESA-N				kegg	C15287;	;formula	C20H28O3
chebi:48409				eprosartan methanesulfonate		DJSLTDBPKHORNY-XMMWENQYSA-N	CS(O)(=O)=O.CCCCc1ncc(\\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O	C23H24N2O4S.CH4SO3	eprosartan mesylate	InChI=1S/C23H24N2O4S.CH4O3S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27;1-5(2,3)4/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29);1H3,(H,2,3,4)/b18-12+;	4-({2-butyl-5-[(1E)-2-carboxy-3-(2-thienyl)prop-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid methanesulfonate	520.62040	Teveten	(E)-alpha-((2-butyl-1-((4-carboxyphenyl)methyl)-1H-imidazol-5-yl)methylene)-2-thiophenepropanoic acid monomethanesulfonate	C24H28N2O7S2	(E)-2-butyl-1-(p-carboxybenzyl)-alpha-2-thenylimidazole-5-acrylic acid, monomethanesulfonate				beilstein	9889741;	;cas	144143-96-4;	;kegg	D02082;	;formula	C24H28N2O7S2	C23H24N2O4S.CH4SO3
chebi:16337		chebi:14795	chebi:8122	chebi:26023		phosphatidic acid		OP(O)(=O)OCC(COC([*])=O)OC([*])=O	Phosphatidic acid	phosphatidic acid	3-sn-Phosphatidate	Phosphatidate	C5H7O8PR2	226.07800	phosphatidic acids	1,2-Diacyl-sn-glycerol 3-phosphate		chebi:37739		kegg	C00416;	;formula	C5H7O8PR2
chebi:53115				8-(3-chlorostyryl)caffeine		InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+	CSC	330.76900	Cn1c(\\C=C\\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12	C16H15ClN4O2	WBWFIUAVMCNYPG-BQYQJAHWSA-N	8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione				beilstein	8153842;	;formula	C16H15ClN4O2
chebi:98499				2-[(2R,5R,6S)-6-(hydroxymethyl)-5-(pyridine-4-carbonylamino)oxan-2-yl]acetic acid		C14H18N2O5	294.304	InChI=1S/C14H18N2O5/c17-8-12-11(2-1-10(21-12)7-13(18)19)16-14(20)9-3-5-15-6-4-9/h3-6,10-12,17H,1-2,7-8H2,(H,16,20)(H,18,19)/t10-,11-,12-/m1/s1	C1C[C@H]([C@H](O[C@H]1CC(=O)O)CO)NC(=O)C2=CC=NC=C2	PLQUATFCVTZMJC-IJLUTSLNSA-N				lincs	LSM-9878;	;formula	C14H18N2O5
chebi:37118				dithallium		dithallium	[Tl]#[Tl]	408.76660	AVFCREGJOCVASG-UHFFFAOYSA-N	thallium dimer	Tl2	InChI=1S/2Tl				cas	76939-73-6;	;formula	Tl2
chebi:29086		chebi:11819	chebi:1512	chebi:20049		3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid		InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/t12-,13-,19-/m0/s1	3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid	HRJXKKSJPNWKCP-JMERFSKESA-N	3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate	[H]C(C([H])=C(O)C(O)=O)=C(C)C(=O)CC[C@]1([H])C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]	348.39030	C19H24O6		chebi:52618	chebi:35960	chebi:33823	chebi:35868	chebi:79020		kegg	C04844;	;formula	C19H24O6
chebi:28309		chebi:10080	chebi:27342		xylobiose		LGQKSQQRKHFMLI-WSNPFVOISA-N	Xylobiose	beta-D-Xylp-(1->4)-D-Xylp	Xylbeta(1,4)Xyl	InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9?,10+/m1/s1	282.24450	Xylbeta(1->4)Xyl	4-O-beta-D-Xylopyranosyl-D-xylose	4-O-beta-D-xylopyranosyl-D-xylopyranose	beta-D-Xyl-(1->4)-D-Xyl	1,4-beta-Xylobiose	C10H18O9	O[C@@H]1CO[C@@H](O[C@@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	(1,4)-beta-xylobiose	beta-D-xylopyranosyl-(1->4)-D-xylopyranose	(Xyl)2				kegg	C01630	G00518;	;hmdb	HMDB29894;	;formula	C10H18O9;	;cas	6860-47-5;	;reaxys	1287939;	;metacyc	CPD-13037
chebi:106562				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		399.507	C18H29N3O5S	VYMZHXXUXXOUBO-XNJGSVPQSA-N	InChI=1S/C18H29N3O5S/c1-12-9-19-13(2)11-26-16-8-14(20-27(5,23)24)6-7-15(16)18(22)21(3)10-17(12)25-4/h6-8,12-13,17,19-20H,9-11H2,1-5H3/t12-,13-,17+/m1/s1	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-17920;	;formula	C18H29N3O5S
chebi:69115				withalongolide K		C33H46O10	28-O-beta-D-glucopyranosyl-1,6alpha-dihydroxy-19-norwitha-1,3,5(10),24-tetraenolide	[(2R)-2-{(1S)-1-[(6alpha,17beta)-1,6-dihydroxyestra-1,3,5(10)-trien-17-yl]ethyl}-5-methyl-6-oxo-3,6-dihydro-2H-pyran-4-yl]methyl beta-D-glucopyranoside	InChI=1S/C33H46O10/c1-15-17(14-41-32-30(39)29(38)28(37)26(13-34)43-32)11-25(42-31(15)40)16(2)21-7-8-22-20-12-24(36)19-5-4-6-23(35)27(19)18(20)9-10-33(21,22)3/h4-6,16,18,20-22,24-26,28-30,32,34-39H,7-14H2,1-3H3/t16-,18-,20+,21+,22-,24-,25+,26+,28+,29-,30+,32+,33+/m0/s1	QYYMGJGFQVRKJA-RMHZGSCISA-N	602.71230	C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H](O)c4cccc(O)c4[C@H]3CC[C@]12C)[C@H]1CC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C)C(=O)O1		chebi:18946	chebi:22798		reaxys	22217717;	;formula	C33H46O10;	;pmid	22098611
chebi:88765				Pregnanediol-3-glucuronide		ZFFFJLDTCLJDHL-JQYCEVDMSA-N	InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)/t13-,14+,15+,16-,17+,18-,19-,20-,21-,22+,23-,25+,26-,27+/m0/s1	C27H44O8	496.635	O([C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](O)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H])[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O	(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5R,7R,10R,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-2-carboxylic acid		chebi:26763		hmdb	HMDB10318;	;metacyc	Beta-D-Glucuronides;	;formula	C27H44O8;	;pmid	9851755
chebi:125473				(4-chlorophenyl)-[4-(8-nitro-5-quinolinyl)-1-piperazinyl]methanone		C1CN(CCN1C2=C3C=CC=NC3=C(C=C2)[N+](=O)[O-])C(=O)C4=CC=C(C=C4)Cl	396.828	InChI=1S/C20H17ClN4O3/c21-15-5-3-14(4-6-15)20(26)24-12-10-23(11-13-24)17-7-8-18(25(27)28)19-16(17)2-1-9-22-19/h1-9H,10-13H2	KLNPVNZJCWIQSK-UHFFFAOYSA-N	C20H17ClN4O3				lincs	LSM-36967;	;formula	C20H17ClN4O3
chebi:81355				2,4,5-Trimethoxytoluene		COc1cc(OC)c(OC)cc1C	C10H14O3	InChI=1S/C10H14O3/c1-7-5-9(12-3)10(13-4)6-8(7)11-2/h5-6H,1-4H3	UUJBBNSZJILFNT-UHFFFAOYSA-N	182.21640				kegg	C17823;	;formula	C10H14O3
chebi:53322				poly(2,2'-bithiophene-5,5'-diyl) macromolecule		PBTh	PBT	(C8H4S2)n	poly(2,2'-bithiophene-5,5'-diyl)	poly(bithiophene)	polybithiophene	poly(2,2'-bithiene-5,5'-diyl)				formula	(C8H4S2)n
chebi:100117				2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		C1CCN(CC1)CCNC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3)O	InChI=1S/C18H33N3O4/c22-14-11-20-16-5-4-15(25-17(16)13-24-12-14)10-18(23)19-6-9-21-7-2-1-3-8-21/h14-17,20,22H,1-13H2,(H,19,23)/t14-,15-,16+,17-/m0/s1	355.473	WSFSIZCPNKDEIH-NXOAAHMSSA-N	C18H33N3O4				lincs	LSM-11496;	;formula	C18H33N3O4
chebi:103853				1-(3,4-dichlorophenyl)-2-[2-imino-3-[2-(1-piperidinyl)ethyl]-1-benzimidazolyl]ethanone		GXFUZNHIKQMEJC-UHFFFAOYSA-N	C1CCN(CC1)CCN2C3=CC=CC=C3N(C2=N)CC(=O)C4=CC(=C(C=C4)Cl)Cl	431.359	InChI=1S/C22H24Cl2N4O/c23-17-9-8-16(14-18(17)24)21(29)15-28-20-7-3-2-6-19(20)27(22(28)25)13-12-26-10-4-1-5-11-26/h2-3,6-9,14,25H,1,4-5,10-13,15H2	C22H24Cl2N4O		chebi:76224		lincs	LSM-15204;	;formula	C22H24Cl2N4O
chebi:89124				PI(20:4(5Z,8Z,11Z,14Z)/20:0)		InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,41,44-49,52-56H,3-10,12,14-16,18,20-22,24,26-28,30,32-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,25-23-,31-29-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	PIno(20:4/20:0)	Phosphatidylinositol(20:4w6/20:0)	PI(20:4n6/20:0)	PIno(40:4)	PI(20:4/20:0)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])(O)=O	PI(20:4w6/20:0)	1-Arachidonoyl-2-arachidonyl-sn-glycero-3-phosphoinositol	[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-(icosanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(40:4)	Phosphatidylinositol(20:4/20:0)	Phosphatidylinositol(20:4n6/20:0)	915.183	Phosphatidylinositol(40:4)	PIno(20:4n6/20:0)	1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-2-eicosanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	C49H87O13P	TZRSOYAXPAUCQM-CVPNWITJSA-N	PIno(20:4w6/20:0)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09897;	;metacyc	Phosphatidylinositols;	;formula	C49H87O13P;	;pmid	20671299
chebi:88610				N-Acetylcystathionine		Nac-cysta	N-Monoacetylcystathionine	InChI=1S/C9H16N2O5S/c1-5(12)11-7(9(15)16)4-17-3-2-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7?/m0/s1	(2S)-2-amino-4-[(2-carboxy-2-acetamidoethyl)sulfanyl]butanoic acid	S-(2-(Acetylamino)-2-carboxyethyl)-L-Homocysteine	264.300	S(CC[C@H](N)C(O)=O)CC(NC(=O)C)C(O)=O	S-(L-2-(Acetylamino)-2-carboxyethyl)-L-homocysteine	QWACVTVBTRSCRL-PKPIPKONSA-N	C9H16N2O5S		chebi:51569		cas	20619-80-1;	;hmdb	HMDB02381;	;pmid	9437538	1793738;	;formula	C9H16N2O5S
chebi:108765				4-fluoro-N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide		InChI=1S/C22H28FN3O5S/c1-14-12-26(15(2)13-27)22(28)18-5-4-6-19(21(18)31-20(14)11-24-3)25-32(29,30)17-9-7-16(23)8-10-17/h4-10,14-15,20,24-25,27H,11-13H2,1-3H3/t14-,15-,20+/m1/s1	RAWZADNKXQBMBA-SXGZJXTBSA-N	C22H28FN3O5S	465.540	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H]1CNC)[C@H](C)CO		chebi:35358		lincs	LSM-20164;	;formula	C22H28FN3O5S
chebi:122824				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		GQOLZDUAMZVUJK-PMTIONAUSA-N	470.516	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC	InChI=1S/C25H30N2O7/c1-31-14-24(30)27-16-5-8-21-19(9-16)20-10-18(33-22(13-28)25(20)34-21)11-23(29)26-12-15-3-6-17(32-2)7-4-15/h3-9,18,20,22,25,28H,10-14H2,1-2H3,(H,26,29)(H,27,30)/t18-,20+,22+,25-/m0/s1	C25H30N2O7				lincs	LSM-34267;	;formula	C25H30N2O7
chebi:80779				Gambieric acid C		C[C@@H](CC(O)=O)CC(=O)OC[C@H](C)\\C=C(/C)C[C@@H]1O[C@]2(C)C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6CC[C@@H]7O[C@@H]8C[C@@H]9O[C@H](C[C@H](O)C[C@@H]%10C[C@@H](C)[C@H](O%10)[C@@H](C)CC(O)=O)[C@@H](O)CC[C@H]9O[C@@]8(C)C[C@@]7(C)O[C@H]6C\\C=C/[C@@H](C)[C@H]5O[C@@]4(C)[C@H](O)[C@H]3O[C@H]2CC1=C	C65H100O19	1185.47810	PAZSGUQEBJPONR-NMYRWGSKSA-N	InChI=1S/C65H100O19/c1-33(19-35(3)31-74-57(72)22-34(2)21-55(68)69)20-46-37(5)24-52-62(8,83-46)30-50-60(80-52)61(73)65(11)54(78-50)29-49-59(84-65)36(4)13-12-14-44-43(76-49)17-18-51-63(9,81-44)32-64(10)53(79-51)28-48-45(82-64)16-15-42(67)47(77-48)27-40(66)26-41-23-38(6)58(75-41)39(7)25-56(70)71/h12-13,19,34-36,38-54,58-61,66-67,73H,5,14-18,20-32H2,1-4,6-11H3,(H,68,69)(H,70,71)/b13-12-,33-19+/t34-,35+,36+,38+,39-,40+,41-,42-,43+,44-,45+,46-,47+,48-,49-,50-,51-,52-,53+,54+,58-,59+,60-,61+,62+,63+,64-,65+/m0/s1				kegg	C16887;	;formula	C65H100O19
chebi:128210				(2R)-4-[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-3-butyn-2-ol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@@H](C)O)O[C@H]1CNC)[C@H](C)CO	InChI=1S/C19H28N2O5S/c1-13-11-21(14(2)12-22)27(24,25)19-8-7-16(6-5-15(3)23)9-17(19)26-18(13)10-20-4/h7-9,13-15,18,20,22-23H,10-12H2,1-4H3/t13-,14-,15-,18+/m1/s1	C19H28N2O5S	BBRSVMSGZNDGOR-ADAWSYLGSA-N	396.503		chebi:35618		lincs	LSM-39765;	;formula	C19H28N2O5S
chebi:78901				L-canavanine sulfate		MVIPJKVMOKFIEV-DFWYDOINSA-N	C5H14N4O7S	O-carbamimidamido-L-homoserine sulfate	InChI=1S/C5H12N4O3.H2O4S/c6-3(4(10)11)1-2-12-9-5(7)8;1-5(2,3)4/h3H,1-2,6H2,(H,10,11)(H4,7,8,9);(H2,1,2,3,4)/t3-;/m0./s1	(+)-canavanine sulfate	(2S)-2-azaniumyl-4-({[ammonio(imino)methyl]amino}oxy)butanoate hydrogen sulfate	(+)-canavanine monosulfate	OS(O)(=O)=O.N[C@@H](CCONC(N)=N)C(O)=O	Canavanine sulfate	L-canavanine monosulfate	274.25200	Canavanine sulphate	canavanine monosulfate				cas	2219-31-0;	;pmid	7071589;	;formula	C5H14N4O7S;	;reaxys	6121291
chebi:28729		chebi:10260	chebi:22403	chebi:43805		alpha-D-mannose		alpha-D-mannopyranose	alpha-D-Mannose	WQZGKKKJIJFFOK-PQMKYFCFSA-N	180.15588	ALPHA-D-MANNOSE	C6H12O6	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1	OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	alpha-D-Man		chebi:4208		cas	3458-28-4	7296-15-3;	;pdbechem	MAN;	;kegg	C00936;	;gmelin	185283;	;formula	C6H12O6;	;drugbank	DB02944;	;beilstein	1281606;	;pdb	1OP5	1OP3;	;pmid	19443021	25568069;	;knapsack	C00001126;	;reaxys	1281606
chebi:103703				(2R,3R)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C29H31FN4O3/c1-20-16-34(21(2)19-35)29(36)26-13-24(7-6-22-5-4-12-31-14-22)15-32-28(26)37-27(20)18-33(3)17-23-8-10-25(30)11-9-23/h4-5,8-15,20-21,27,35H,16-19H2,1-3H3/t20-,21+,27+/m1/s1	C29H31FN4O3	502.581	XTWZIVUPDNYJMX-BUEREQSYSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)F)[C@@H](C)CO				lincs	LSM-15047;	;formula	C29H31FN4O3
chebi:114857				1-(2-furanyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylthio)ethanone		InChI=1S/C14H9N3O2S2/c18-10(11-5-3-7-19-11)8-20-13-15-16-14-17(13)9-4-1-2-6-12(9)21-14/h1-7H,8H2	315.373	C14H9N3O2S2	C1=CC=C2C(=C1)N3C(=NN=C3SCC(=O)C4=CC=CO4)S2	JURPOFUGWOBVIO-UHFFFAOYSA-N				lincs	LSM-26319;	;formula	C14H9N3O2S2
chebi:90969				7-hydroxybacteriochlorophyllide c(1-)		C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1C)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]753)CC(C8C6*)=O)C(=C4CO)C*)C(=C2C)C(O)C	a 7-hydroxy-bacteriochlorophyllide c	573.903	C32H29MgN4O5R2		chebi:35757		pmid	23560066;	;formula	C32H29MgN4O5R2
chebi:89738				PC(16:1(9Z)/20:4(8Z,11Z,14Z,17Z))		NJKOHDXHBBUJBZ-HVRDEFPWSA-N	GPCho(36:5)	Lecithin	1-Palmitoleoyl-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine	C44H78NO8P	1-Palmitoleoyl-2-eicsoic acid	InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23,25,42H,6-7,9,11-13,15,18,22,24,26-41H2,1-5H3/b10-8-,16-14-,19-17-,21-20-,25-23-/t42-/m1/s1	Phosphatidylcholine(36:5)	Phosphatidylcholine(16:1w7/20:4w3)	GPCho(16:1/20:4)	GPCho(16:1w7/20:4w3)	PC(16:1w7/20:4w3)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(16:1/20:4)	GPCho(16:1n7/20:4n3)	Phosphatidylcholine(16:1/20:4)	Phosphatidylcholine(16:1n7/20:4n3)	PC(36:5)	PC aa C36:5	780.067	(2-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	1-Palmitoleoyl-2-eicsoate	PC(16:1n7/20:4n3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08016;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H78NO8P
chebi:123499				2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-(2-pyridinylmethyl)acetamide		InChI=1S/C22H28N4O5/c1-30-17-7-5-15(6-8-17)25-22(29)26-19-10-9-18(31-20(19)14-27)12-21(28)24-13-16-4-2-3-11-23-16/h2-8,11,18-20,27H,9-10,12-14H2,1H3,(H,24,28)(H2,25,26,29)/t18-,19-,20+/m0/s1	428.482	GEVYJHFWGQLEQA-SLFFLAALSA-N	C22H28N4O5	COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCC3=CC=CC=N3				lincs	LSM-34941;	;formula	C22H28N4O5
chebi:49662		chebi:5918	chebi:49660		indometacin		{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetic acid	InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	indometacina	indometacine	indometacin	CGIGDMFJXJATDK-UHFFFAOYSA-N	[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid	Indomethacin	1-(p-chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid	C19H16ClNO4	indometacinum	Aconip	357.78800	COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1	Indocin		chebi:75884	chebi:24803	chebi:35618		wikipedia	Indometacin;	;lincs	LSM-3275;	;kegg	C01926	D00141;	;formula	357.78800	C19H16ClNO4;	;cas	53-86-1;	;patent	BE379378	US3161654;	;metacyc	CPD-10545;	;knapsack	C00030512;	;reaxys	497341;	;beilstein	497341;	;pdbechem	IMN;	;hmdb	HMDB14473;	;gmelin	1446006;	;drugbank	DB00328;	;pmid	22931205	6039425	23992308	5952296
chebi:28422		chebi:20171	chebi:1640		3-oxohexanoic acid		CCCC(=O)CC(O)=O	InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)	C6H10O3	3-Oxohexanoic acid	BDCLDNALSPBWPQ-UHFFFAOYSA-N	3-oxohexanoic acid	130.14180	3-Oxohexanoate		chebi:47881		kegg	C02122;	;formula	C6H10O3;	;lipid_maps_instance	LMFA01060008
chebi:99346				2-[(2S,4aR,12aS)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide		C30H32FN3O7S	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC(=CC=C5)OC	MRUYUJCJGOFQDV-GEWUYGHSSA-N	597.657	InChI=1S/C30H32FN3O7S/c1-34-25-12-11-22(16-29(35)32-17-19-6-5-7-21(14-19)39-2)41-27(25)18-40-26-13-10-20(15-23(26)30(34)36)33-42(37,38)28-9-4-3-8-24(28)31/h3-10,13-15,22,25,27,33H,11-12,16-18H2,1-2H3,(H,32,35)/t22-,25+,27+/m0/s1		chebi:35358		lincs	LSM-10725;	;formula	C30H32FN3O7S
chebi:4177				D-glucosylsphingosine		HHJTWTPUPVQKNA-WNCZHHJSSA-N	(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl D-glucopyranoside	(2S,3R,4E)-2-amino-1-(D-glucopyranosyloxy)octadec-4-en-3-ol	461.63250	(2S,3R,4E)-2-amino-1-(D-glucopyranosyloxy)-4-octadecen-3-ol	C24H47NO7	D-glucosyl-sphingosine	glucosyl psychosine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	(2S,3R,4E)-1-O-(D-glucopyranosyl)-4-sphingenine	InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21+,22-,23+,24?/m0/s1	(2S,3R,4E)-D-glucopyranosyl-(1'<->1)-2-amino-4-octadecene-1,3-diol	glucosylsphingosine		chebi:35436		kegg	C03108;	;lipid_maps_instance	LMSP05010031;	;pmid	4414001	10970788	10951276	12649340	19443184	7852294	22820602	8188616	21136152;	;formula	C24H47NO7;	;reaxys	12847484
chebi:125438				4-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-6-purinyl]amino]benzenesulfonic acid		ZUEJJBKBTNSMGJ-VHBSBENZSA-N	C1=CC(=CC=C1NC2=NC=NC3=C2N=CN3[C@H]4C(C([C@H](O4)CO)O)O)S(=O)(=O)O	InChI=1S/C16H17N5O7S/c22-5-10-12(23)13(24)16(28-10)21-7-19-11-14(17-6-18-15(11)21)20-8-1-3-9(4-2-8)29(25,26)27/h1-4,6-7,10,12-13,16,22-24H,5H2,(H,17,18,20)(H,25,26,27)/t10-,12?,13?,16-/m1/s1	423.402	C16H17N5O7S		chebi:26394		lincs	LSM-36929;	;formula	C16H17N5O7S
chebi:2212				(R)-6-methoxymellein		(R)-(-)-6-methoxymellein	COc1cc(O)c2C(=O)O[C@H](C)Cc2c1	AIFNAMVERSBWPS-ZCFIWIBFSA-N	6-Methoxymellein	(3R)-8-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one	208.21060	InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3/t6-/m1/s1	C11H12O4		chebi:16252		cas	13410-15-6;	;kegg	C02381;	;knapsack	C00003004;	;reaxys	11565;	;formula	C11H12O4
chebi:88565				(E)-5-Undecene		(e)-5-Undecene	CCCC/C(=C(/CCCCC)\\[H])/[H]	InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h9,11H,3-8,10H2,1-2H3/b11-9+	NGCRXXLKJAAUQQ-PKNBQFBNSA-N	154.293	C11H22	(5E)-undec-5-ene				hmdb	HMDB61812;	;pmid	22716902	22291900	24421258	22346620	21339960	24551511;	;formula	C11H22
chebi:31914				Nizofenone fumarate		C21H21ClN4O3.C4H4O4	Ekonal (TN)	Nizofenone fumarate				cas	54533-86-7;	;kegg	D01465;	;formula	C21H21ClN4O3.C4H4O4
chebi:40443				(4-nitrophenyl)acetic acid		YBADLXQNJCMBKR-UHFFFAOYSA-N	p-nitrophenylacetic acid	4-nitrobenzeneacetic acid	InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)	181.14550	(4-nitrophenyl)acetic acid	C8H7NO4	OC(=O)Cc1ccc(cc1)[N+]([O-])=O	2-(p-nitrophenyl)acetic acid	4-nitrophenylacetic acid		chebi:25384		pdbechem	AAN;	;formula	C8H7NO4;	;cas	104-03-0;	;drugbank	DB07331;	;pmid	10220579;	;reaxys	1911801
chebi:104262				2-fluoro-N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		FSOYZNCORKLRQF-DGGJZMOXSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C	457.539	C25H32FN3O4	InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-12-18(27-24(30)19-8-6-7-9-21(19)26)10-11-20(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23+/m1/s1		chebi:24995		lincs	LSM-15627;	;formula	C25H32FN3O4
chebi:115516				3-(2-chlorophenyl)-1-(1H-pyrrol-2-yl)-2-propen-1-one		C13H10ClNO	XSOAGLJGAHVYSG-UHFFFAOYSA-N	InChI=1S/C13H10ClNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H	C1=CC=C(C(=C1)C=CC(=O)C2=CC=CN2)Cl	231.678				lincs	LSM-26973;	;formula	C13H10ClNO
chebi:70143				robustaside E		MJKRDLMPYUENAA-OANOARFOSA-N	C21H24O11	452.40870	4-hydroxyphenyl 6-O-[(2E)-3-(1,4-dihydroxy-6-oxocyclohex-2-en-1-yl)prop-2-enoyl]-beta-D-glucopyranoside	OC1CC(=O)C(O)(C=C1)\\C=C\\C(=O)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C21H24O11/c22-11-1-3-13(4-2-11)31-20-19(28)18(27)17(26)14(32-20)10-30-16(25)6-8-21(29)7-5-12(23)9-15(21)24/h1-8,12,14,17-20,22-23,26-29H,9-10H2/b8-6+/t12?,14-,17-,18+,19-,20-,21?/m1/s1		chebi:51702	chebi:22798		reaxys	21220922;	;formula	C21H24O11;	;pmid	21155593
chebi:27644		chebi:23164	chebi:3653		chlortetracycline		chlortetracycline	C22H23ClN2O8	CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)c1c(O)ccc(Cl)c1[C@@]3(C)O	CYDMQBQPVICBEU-XRNKAMNCSA-N	Aueromycin	chlortetracyclinum	478.88000	(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide	clortetraciclina	InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1	7-Chlorotetracycline		chebi:29347	chebi:26878		pdbechem	CTC;	;kegg	D07689	C06571;	;hmdb	HMDB14401;	;formula	C22H23ClN2O8;	;lipid_maps_instance	LMPK07000004;	;cas	57-62-5;	;patent	US2482055;	;pmid	23530364	7150561	7988792	25602656	7390959	24845506	25131164
chebi:31354				Carbocromen hydrochloride		Chromonar hydrochloride	Carbocromen hydrochloride	C20H28NO5.Cl				cas	655-35-6;	;kegg	D01812;	;formula	C20H28NO5.Cl
chebi:109475				4-methyl-N-[4-[2-(4-oxo-1-cyclohexa-2,5-dienylidene)hydrazinyl]phenyl]benzenesulfonamide		367.423	InChI=1S/C19H17N3O3S/c1-14-2-12-19(13-3-14)26(24,25)22-17-6-4-15(5-7-17)20-21-16-8-10-18(23)11-9-16/h2-13,20,22H,1H3	OGMNWYNKMUCJGX-UHFFFAOYSA-N	C19H17N3O3S	CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)NN=C3C=CC(=O)C=C3		chebi:35358		lincs	LSM-20872;	;formula	C19H17N3O3S
chebi:87226				lissamine flavine FF		brilliant sulpho flavine FF	C.I. Acid Yellow 7	C.I. 56205	fenazo yellow XX	sodium 6-amino-2-(4-methylphenyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5-sulfonate	HYLDLLCHFLSKAG-UHFFFAOYSA-M	Brilliant sulfaflavine	brilliant acid yellow 8G	acid yellow 7	C19H13N2NaO5S	InChI=1S/C19H14N2O5S.Na/c1-10-5-7-11(8-6-10)21-18(22)13-4-2-3-12-16(13)14(19(21)23)9-15(17(12)20)27(24,25)26;/h2-9H,20H2,1H3,(H,24,25,26);/q;+1/p-1	[Na+].Cc1ccc(cc1)N1C(=O)c2cccc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O	lissamine flavine FF	404.37200				cas	2391-30-2;	;reaxys	3848264;	;formula	C19H13N2NaO5S;	;pmid	24197914
chebi:76631				1-lysophosphatidic acid		OCC(COP(O)(O)=O)OC([*])=O	2-acylglycero-3-phosphate	199.07590	2-acylglycero-3-phosphates	1-lysophosphatidic acids	C4H8O7PR	2-acylglycero-3-phosphatidic acid	2-acylglycerol-3-phosphate	2-acylglycerol-3-phosphates		chebi:32957		formula	C4H8O7PR
chebi:6378				Lappaconitine		Lappaconitine	CCN1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14)OC(=O)c1ccccc1NC(C)=O	InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1	NWBWCXBPKTTZNQ-BAERZWJTSA-N	584.702	C32H44N2O8				cas	32854-75-4;	;kegg	C08694;	;knapsack	C00001650;	;formula	C32H44N2O8
chebi:16113		chebi:41564	chebi:3659	chebi:23204	chebi:13982		cholesterol		(3beta,14beta,17alpha)-cholest-5-en-3-ol	386.65350	Cholest-5-en-3beta-ol	InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1	HVYWMOMLDIMFJA-DPAQBDIFSA-N	CHOLESTEROL	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	Cholesterol	Cholesterin	cholesterol	cholest-5-en-3beta-ol	C27H46O		chebi:35348		wikipedia	Cholesterol;	;pdbechem	CLR;	;kegg	D00040	C00187;	;formula	C27H46O;	;lipid_maps_instance	LMST01010001;	;cas	57-88-5;	;metacyc	CHOLESTEROL;	;knapsack	C00003648;	;pmid	25451949	25977713	25308664	16341241	25522988	11412894	8838010	4696527	24287311	25658343	10901445;	;beilstein	2060565;	;hmdb	HMDB00067;	;gmelin	550297;	;drugbank	DB04540;	;reaxys	2060565
chebi:121895				N-butyl-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-pyridinecarboxamide		KTIXKAUXLVIDQB-UHFFFAOYSA-N	InChI=1S/C21H23N3O3/c1-3-4-11-24(21(26)19-7-5-6-10-22-19)14-16-12-15-13-17(27-2)8-9-18(15)23-20(16)25/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,23,25)	CCCCN(CC1=CC2=C(C=CC(=C2)OC)NC1=O)C(=O)C3=CC=CC=N3	365.426	C21H23N3O3				lincs	LSM-33338;	;formula	C21H23N3O3
chebi:93189				2-[[4-(1-pyrrolidinyl)-6-[2-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]amino]ethanol		C1CCN(C1)C2=NC(=NC(=N2)NCCO)NC3=CC=CC=C3OC(F)(F)F	InChI=1S/C16H19F3N6O2/c17-16(18,19)27-12-6-2-1-5-11(12)21-14-22-13(20-7-10-26)23-15(24-14)25-8-3-4-9-25/h1-2,5-6,26H,3-4,7-10H2,(H2,20,21,22,23,24)	DHTBCMKUVOXAGA-UHFFFAOYSA-N	384.357	C16H19F3N6O2		chebi:35618		lincs	LSM-3516;	;formula	C16H19F3N6O2
chebi:50377				famotidine hydrochloride		373.90932	Famotidine HCl	N'-(aminosulfonyl)-3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide hydrochloride	OONJNILIBCMSNC-UHFFFAOYSA-N	C8H15N7O2S3.HCl	[H+].[Cl-].NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1	C8H16ClN7O2S3	InChI=1S/C8H15N7O2S3.ClH/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);1H				beilstein	5685659;	;cas	108885-67-2;	;formula	C8H16ClN7O2S3	C8H15N7O2S3.HCl
chebi:52955				Alexa Fluor 610-X(2-)		1080.42200	CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS([O-])(=O)=O)=CC1(C)C)c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C([O-])=O	GGUZJJWHMIUOBS-UHFFFAOYSA-L	2,3,5-trichloro-4-{[2-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}amino)-2-oxoethyl]sulfanyl}-6-[1,2,2,10,10,11-hexamethyl-4,8-bis(sulfonatomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-6-yl]benzoate	Alexa Fluor 610-X cation	C46H45Cl3N4O14S3	Alexa Fluor 610-X dication	InChI=1S/C46H47Cl3N4O14S3/c1-45(2)18-23(21-69(60,61)62)25-14-27-31(16-29(25)51(45)5)66-32-17-30-26(24(22-70(63,64)65)19-46(3,4)52(30)6)15-28(32)37(27)38-39(44(58)59)40(47)42(49)43(41(38)48)68-20-33(54)50-13-9-7-8-10-36(57)67-53-34(55)11-12-35(53)56/h14-19H,7-13,20-22H2,1-6H3,(H3-,50,54,58,59,60,61,62,63,64,65)/p-2		chebi:33554		formula	C46H45Cl3N4O14S3
chebi:41253		chebi:41252	chebi:32907		tetradecane		InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3	Tetradekan	CCCCCCCCCCCCCC	n-tetradecane	BGHCVCJVXZWKCC-UHFFFAOYSA-N	198.38800	tetradecane	TETRADECANE	C14H30	CH3-[CH2]12-CH3		chebi:83563		beilstein	1733859;	;pdbechem	C14;	;hmdb	HMDB59907;	;gmelin	69263;	;formula	C14H30	198.38800;	;cas	629-59-4;	;drugbank	DB03563;	;pmid	19712193	19660770;	;knapsack	C00035879;	;reaxys	1733859
chebi:122351				4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		PELUPFPZEXCELD-XUVXKRRUSA-N	413.443	C22H24FN3O4	InChI=1S/C22H24FN3O4/c23-17-3-1-16(2-4-17)22(29)26-19-6-5-18(30-20(19)14-27)13-21(28)25-12-9-15-7-10-24-11-8-15/h1-8,10-11,18-20,27H,9,12-14H2,(H,25,28)(H,26,29)/t18-,19+,20+/m0/s1	C1=C[C@H]([C@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F				lincs	LSM-33794;	;formula	C22H24FN3O4
chebi:74569				Lys-Trp		RVKIPWVMZANZLI-ZFWWWQNUSA-N	332.39750	NCCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	L-lysyl-L-tryptophan	lysyltryptophan	C17H24N4O3	InChI=1S/C17H24N4O3/c18-8-4-3-6-13(19)16(22)21-15(17(23)24)9-11-10-20-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,20H,3-4,6,8-9,18-19H2,(H,21,22)(H,23,24)/t13-,15-/m0/s1	L-Lys-L-Trp	Lysyl-Tryptophan	KW		chebi:46761		hmdb	HMDB28962;	;reaxys	4884758;	;formula	C17H24N4O3
chebi:129148				LSM-40699		C[C@@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	415.484	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)11-10-16-8-9-18(28-4)19(30-16)13-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16+,18+,19+/m1/s1	HLSMAPUQSFTYPM-XIVBQZFQSA-N	C22H29N3O5		chebi:24995		lincs	LSM-40699;	;formula	C22H29N3O5
chebi:68326				3,4,5-tribromo-2-(2,4-dibromophenoxy)phenol		Oc1cc(Br)c(Br)c(Br)c1Oc1ccc(Br)cc1Br	C12H5Br5O2	580.68700	3,4,5-tribromo-2-(2,4-dibromophenoxy)phenol	6-hydroxy-2,2',3,4,4'-pentabromodiphenyl ether	LNZHBUPVHNJGJG-UHFFFAOYSA-N	InChI=1S/C12H5Br5O2/c13-5-1-2-9(6(14)3-5)19-12-8(18)4-7(15)10(16)11(12)17/h1-4,18H		chebi:35618		reaxys	2009924;	;formula	C12H5Br5O2;	;pmid	21214221
chebi:113100				2-(3-chlorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione		CC1=C2C(=NNC(=S)C2=NN1C3=CC(=CC=C3)Cl)C	C13H11ClN4S	InChI=1S/C13H11ClN4S/c1-7-11-8(2)18(10-5-3-4-9(14)6-10)17-12(11)13(19)16-15-7/h3-6H,1-2H3,(H,16,19)	290.773	JWGNZMYQNRMNMN-UHFFFAOYSA-N				lincs	LSM-24510;	;formula	C13H11ClN4S
chebi:98238				3-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		479.567	FAXXRWNSKSYYIM-XCGNWRKASA-N	InChI=1S/C23H30FN3O5S/c1-15-12-25-16(2)14-32-21-9-8-18(11-20(21)23(28)27(3)13-22(15)31-4)26-33(29,30)19-7-5-6-17(24)10-19/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16-,22-/m1/s1	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C	C23H30FN3O5S		chebi:24995		lincs	LSM-9617;	;formula	C23H30FN3O5S
chebi:76652				(3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosa-13,16,19,22,25-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-coenzyme A	1180.18200	C49H80N7O18P3S	InChI=1S/C49H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,35-38,42-44,48,57,60-61H,4,7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/b6-5-,9-8-,12-11-,15-14-,18-17-/t37-,38-,42-,43-,44+,48-/m1/s1	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	WNZUYTLVQKWXFO-RQCCYJGESA-N	(R)-3-hydroxy-(13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoA	(R)-3-hydroxy-(13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-coenzyme A		chebi:15456	chebi:51006	chebi:20060	chebi:61910		formula	C49H80N7O18P3S
chebi:4116				D-erythrulose 4-phosphate		WUVPHPUDYOVMOE-SCSAIBSYSA-N	InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h4-5,7H,1-2H2,(H2,8,9,10)/t4-/m1/s1	C4H9O7P	O(C[C@H](C(CO)=O)O)P(O)(=O)O	200.084	Erythrulose 4-phosphate	(2R)-2,4-dihydroxy-3-oxobutyl dihydrogen phosphate				cas	92175-70-7;	;kegg	C03604;	;pmid	26560079	3987693	3827825	16788172	6547672;	;formula	C4H9O7P
chebi:95375				(2R,3R,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H](N[C@H]3C#N)CO)F	306.334	InChI=1S/C19H15FN2O/c20-16-4-2-1-3-14(16)8-5-13-6-9-15(10-7-13)19-17(11-21)22-18(19)12-23/h1-4,6-7,9-10,17-19,22-23H,12H2/t17-,18+,19+/m0/s1	BQRBXGWYUGGWQF-IPMKNSEASA-N	C19H15FN2O				lincs	LSM-6754;	;formula	C19H15FN2O
chebi:124479				4-chloro-N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide		QGNVKOPRWJDOFN-XFAGBWLFSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	InChI=1S/C26H34ClN3O5S/c1-17-13-30(18(2)16-31)26(32)22-5-4-6-23(28-36(33,34)21-11-9-20(27)10-12-21)25(22)35-24(17)15-29(3)14-19-7-8-19/h4-6,9-12,17-19,24,28,31H,7-8,13-16H2,1-3H3/t17-,18-,24-/m0/s1	536.085	C26H34ClN3O5S		chebi:35358		lincs	LSM-35921;	;formula	C26H34ClN3O5S
chebi:67332				Veraguamide C		688.89430	CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C	InChI=1S/C37H60N4O8/c1-13-15-16-19-27-25(10)32(42)38-28(21(3)4)34(44)40(12)30(23(7)8)37(47)49-31(24(9)14-2)35(45)41-20-17-18-26(41)33(43)39(11)29(22(5)6)36(46)48-27/h1,21-31H,14-20H2,2-12H3,(H,38,42)/t24-,25-,26-,27+,28-,29-,30-,31-/m0/s1	DOTFUBBQWCBCSH-AVCHBABLSA-N	C37H60N4O8		chebi:35213		pmid	21488639	21446699;	;formula	C37H60N4O8
chebi:21343				L-isoglutamyl-polyglycine		gamma-glutamylpolyglycine	L-isoglutamyl-polyglycine		chebi:25676		
chebi:97812				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide		573.703	COC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)N[C@@H]4CCN(C4)CC5=CC=CC=C5)O	IXXIZSABFJAVRH-RYRJUEDQSA-N	InChI=1S/C29H39N3O7S/c1-37-24-7-10-26(11-8-24)40(35,36)32-18-23(33)19-38-20-28-27(32)12-9-25(39-28)15-29(34)30-22-13-14-31(17-22)16-21-5-3-2-4-6-21/h2-8,10-11,22-23,25,27-28,33H,9,12-20H2,1H3,(H,30,34)/t22-,23+,25+,27-,28+/m1/s1	C29H39N3O7S		chebi:35358		lincs	LSM-9191;	;formula	C29H39N3O7S
chebi:82981				(2S,4R)-terconazole		C26H31Cl2N5O3	InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m1/s1	(2S,4R)-(-)-terconazole	CC(C)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3cncn3)(O2)c2ccc(Cl)cc2Cl)cc1	1-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine	BLSQLHNBWJLIBQ-ZEQKJWHPSA-N	532.46200		chebi:82979		lincs	LSM-6538;	;reaxys	7471104;	;formula	C26H31Cl2N5O3;	;pmid	16217826	19650049	17607804
chebi:122975				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo(3-pyridinyl)methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		COC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CN=CC=C4	C21H22N2O6	RMTKIWQMYKPUOR-LBLLVPRASA-N	398.410	InChI=1S/C21H22N2O6/c1-27-19(25)9-14-8-16-15-7-13(23-21(26)12-3-2-6-22-10-12)4-5-17(15)29-20(16)18(11-24)28-14/h2-7,10,14,16,18,20,24H,8-9,11H2,1H3,(H,23,26)/t14-,16-,18+,20+/m0/s1				lincs	LSM-34418;	;formula	C21H22N2O6
chebi:60830				streptothricin D acid		C31H60N12O11	DLWGZGTWTREZQM-UFFKCXTPSA-N	2-{[(3S)-3-amino-6-{[(3S)-3-amino-6-{[(3S)-3,6-diaminohexanoyl]amino}hexanoyl]amino}hexanoyl]amino}-N-{(4S,5S)-4-[(1R)-2-amino-1-hydroxyethyl]-5-carboxyimidazolidin-2-ylidene}-4-O-carbamoyl-2-deoxy-beta-D-gulopyranosylamine	antibiotic OP 2C acid	[H][C@@]1(N\\C(N[C@]1([H])C(O)=O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN)[C@H](O)CN	InChI=1S/C31H60N12O11/c32-7-1-4-15(34)10-20(46)38-8-2-5-16(35)11-21(47)39-9-3-6-17(36)12-22(48)40-25-26(49)27(54-30(37)52)19(14-44)53-28(25)43-31-41-23(18(45)13-33)24(42-31)29(50)51/h15-19,23-28,44-45,49H,1-14,32-36H2,(H2,37,52)(H,38,46)(H,39,47)(H,40,48)(H,50,51)(H2,41,42,43)/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,28+/m0/s1	racemomycin B acid	776.88190		chebi:60826		pmid	19897889	16641084;	;formula	C31H60N12O11
chebi:19503				propachlor		Bexton 4L	Ramrod 65	Propachlore	InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3	211.68800	C11H14ClNO	N-isopropyl-alpha-chloroacetanilide	Niticid	Chloressigsaeure-N-isopropylanilid	2-chloro-N-isopropylacetanilide	2-Chloro-N-(1-methylethyl)-N-phenylacetamide	Kartex A	Nitacid	CC(C)N(C(=O)CCl)c1ccccc1	MFOUDYKPLGXPGO-UHFFFAOYSA-N	alpha-Chloro-N-isopropylacetanilide	alpha-chloro-N-isopropylacetanilid	2-chloro-N-isopropyl-N-phenylacetamide	N-isopropyl-2-chloroacetanilide		chebi:13248	chebi:29347		wikipedia	Propachlor;	;cas	1918-16-7;	;kegg	C18759;	;formula	C11H14ClNO;	;pesticides	propachlor;	;beilstein	2103903;	;reaxys	2103903;	;um-bbd_compid	c0653;	;pmid	7272464	22953837
chebi:77678				1-palmityl-2-acetyl-3-myristoyl-sn-glycerol		NJPLVGBNOUFNTO-UUWRZZSWSA-N	(2R)-2-acetoxy-3-(hexadecyloxy)propyl tetradecanoate	CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCC)OC(C)=O	C35H68O5	1-hexadecyl-2-acetyl-3-tetradecanoyl-sn-glycerol	568.91140	InChI=1S/C35H68O5/c1-4-6-8-10-12-14-16-17-18-20-22-24-26-28-30-38-31-34(40-33(3)36)32-39-35(37)29-27-25-23-21-19-15-13-11-9-7-5-2/h34H,4-32H2,1-3H3/t34-/m1/s1	1-O-hexadecyl-2-acetyl-3-tetradecanoyl-sn-glycerol	(2R)-2-acetoxy-3-(hexadecyloxy)propyl myristate		chebi:17473	chebi:87691		formula	C35H68O5
chebi:117456				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		442.430	InChI=1S/C21H25F3N2O5/c22-21(23,24)10-25-18(28)8-13-7-15-14-6-12(26-19(29)5-11-1-2-11)3-4-16(14)31-20(15)17(9-27)30-13/h3-4,6,11,13,15,17,20,27H,1-2,5,7-10H2,(H,25,28)(H,26,29)/t13-,15-,17-,20+/m1/s1	C21H25F3N2O5	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC(F)(F)F	PIWWRJKYNWMMLJ-PCFVDWANSA-N				lincs	LSM-28905;	;formula	C21H25F3N2O5
chebi:30161				oxidoboron(1+)		BO	InChI=1S/BO/c1-2/q+1	BO+	oxidoboron(1+)	BO(+)	B#[O+]	26.81040	OVSXTYPBDUJXGF-UHFFFAOYSA-N	[BO](+)				formula	BO
chebi:120140				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3-oxanyl]cyclobutanecarboxamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3CCC3	C21H30N2O4	InChI=1S/C21H30N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,14,16-19,24H,5,8-13H2,1H3,(H,22,25)(H,23,26)/t14-,17+,18+,19+/m1/s1	374.475	PHXITHQOKRDDQC-FCLVOEFKSA-N				lincs	LSM-31583;	;formula	C21H30N2O4
chebi:16475		chebi:11492	chebi:1281	chebi:19430		2-[3-carboxy-3-(methylammonio)propyl]-L-histidine		C[NH2+]C(CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(O)=O	C11H19N4O4	YBMOTEQVMANKGX-JAMMHHFISA-O	Elongation factor 2 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine	1-carboxy-3-(L-histidin-2-yl)-N-methylpropan-1-aminium	271.29312	InChI=1S/C11H18N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5,7-8,13H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)/p+1/t7-,8?/m0/s1	EF-2 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine	2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine	2-[3-carboxy-3-(methylammonio)propyl]-L-histidine				kegg	C04692;	;formula	C11H19N4O4
chebi:65391				alvaradoin F		430.40470	[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12	(5S)-1-O-acetyl-5-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9,10-dihydroanthracen-9-yl]-alpha-L-lyxopyranose	(10R)-C-(1-O-acetyl)-beta-L-lyxopyranosyl-1,8-dihydroxy-3-methylanthracen-9(10H)-one	InChI=1S/C22H22O9/c1-8-6-11-14(21-19(28)18(27)20(29)22(31-21)30-9(2)23)10-4-3-5-12(24)15(10)17(26)16(11)13(25)7-8/h3-7,14,18-22,24-25,27-29H,1-2H3/t14-,18-,19-,20-,21+,22-/m1/s1	ANCSMTDJGPZSRP-VPLRVPSLSA-N	C22H22O9		chebi:47622		pmid	17552563;	;formula	C22H22O9;	;reaxys	11184548
chebi:62389				Gly-Hle-Ala-Gly-Phe(4-F)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		CC(C)CC[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O	InChI=1S/C71H113FN18O28/c1-34(2)10-16-43(82-50(94)28-75)65(110)81-35(3)61(106)77-29-53(97)85-46(26-37-11-13-38(72)14-12-37)68(113)87-41(17-15-39(27-74)117-71-60(105)59(104)58(103)48(33-91)118-71)63(108)79-31-51(95)83-44(19-22-55(99)100)66(111)86-42(18-21-49(76)93)64(109)80-32-54(98)90-25-7-9-47(90)69(114)88-40(8-5-6-24-73)62(107)78-30-52(96)84-45(20-23-56(101)102)67(112)89-57(36(4)92)70(115)116/h11-14,34-36,39-48,57-60,71,91-92,103-105H,5-10,15-33,73-75H2,1-4H3,(H2,76,93)(H,77,106)(H,78,107)(H,79,108)(H,80,109)(H,81,110)(H,82,94)(H,83,95)(H,84,96)(H,85,97)(H,86,111)(H,87,113)(H,88,114)(H,89,112)(H,99,100)(H,101,102)(H,115,116)/t35-,36+,39+,40-,41-,42-,43-,44-,45-,46-,47-,48+,57-,58-,59-,60+,71+/m0/s1	glycyl-5-methyl-L-norleucyl-L-alanylglycyl-4-fluoro-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	G(Hle)AGF(4-F)K(5-GalO)GEQGPKGET	Gly(Hle)AlaGlyPhe(4-F)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr	LDCVRNYZAAUILA-SNMXYFHVSA-N	C71H113FN18O28	1685.75910		chebi:24396		pmid	21423632;	;formula	C71H113FN18O28
chebi:102782				N-[(2S,3S,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridinecarboxamide		C1C[C@@H]([C@H](O[C@@H]1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CO)NC(=O)C3=CC=CC=N3	VBSGUKREVIUPDG-VDZJLULYSA-N	453.941	InChI=1S/C20H24ClN3O5S/c21-14-4-7-16(8-5-14)30(27,28)23-12-10-15-6-9-17(19(13-25)29-15)24-20(26)18-3-1-2-11-22-18/h1-5,7-8,11,15,17,19,23,25H,6,9-10,12-13H2,(H,24,26)/t15-,17-,19+/m0/s1	C20H24ClN3O5S				lincs	LSM-14128;	;formula	C20H24ClN3O5S
chebi:63776				2-aminohexadecanoic acid		271.43870	C16H33NO2	C16 Laa	alpha-aminopalmitic acid	CCCCCCCCCCCCCCC(N)C(O)=O	XELWBYCKQCNAGY-UHFFFAOYSA-N	2-aminohexadecanoic acid	2-aminopalmitic acid	InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14,17H2,1H3,(H,18,19)	C16 lipoamino acid		chebi:59755		reaxys	1785113;	;pmid	22253911;	;formula	C16H33NO2;	;lipid_maps_instance	LMFA01100018
chebi:129399				2-cyclopropyl-1-[(2S,3R)-2-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		C24H28N2O4S	InChI=1S/C24H28N2O4S/c27-14-21-23(20-9-5-2-6-10-20)24(16-25(17-24)22(28)13-18-11-12-18)26(21)31(29,30)15-19-7-3-1-4-8-19/h1-10,18,21,23,27H,11-17H2/t21-,23-/m1/s1	SUOVTYHBPNANGR-FYYLOGMGSA-N	C1CC1CC(=O)N2CC3(C2)[C@@H]([C@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5	440.557				lincs	LSM-40950;	;formula	C24H28N2O4S
chebi:111940				1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		RPQYAYCERJLDHX-KGVIQGDOSA-N	C24H40N4O4	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CCC)C	448.600	InChI=1S/C24H40N4O4/c1-7-11-25-24(30)26-19-9-10-21-20(13-19)23(29)27(5)15-22(31-6)17(3)14-28(12-8-2)18(4)16-32-21/h9-10,13,17-18,22H,7-8,11-12,14-16H2,1-6H3,(H2,25,26,30)/t17-,18+,22-/m1/s1		chebi:24995		lincs	LSM-23353;	;formula	C24H40N4O4
chebi:34976				simetryn		MGLWZSOBALDPEK-UHFFFAOYSA-N	CCNc1nc(NCC)nc(SC)n1	2-methylthio-4,6-bis(ethylamino)-s-triazine	2-methylthio-4,6-bis(ethylamino)-1,3,5-triazine	C8H15N5S	N,N'-diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine	Gy-Bon	N(2),N(4)-diethyl-6-methylthio-1,3,5-triazine-2,4-diamine	2,4-bis(ethylamino)-6-methylthio-1,3,5-triazine	213.30440	Simetryn	InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)	N,N'-diethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine	2,4-Di(ethylamino)-6-methylthio-1,3,5-triazine	2,4-bis(ethylamino)-6-(methylthio)-s-triazine				beilstein	11728;	;kegg	C14457;	;formula	C8H15N5S;	;cas	1014-70-6;	;pmid	15969481	15091533	23597675	20537391	19277442;	;reaxys	11728
chebi:115892				1-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C22H36N4O4/c1-7-10-23-22(28)24-17-8-9-18-19(11-17)30-14-16(3)25(4)12-15(2)20(29-6)13-26(5)21(18)27/h8-9,11,15-16,20H,7,10,12-14H2,1-6H3,(H2,23,24,28)/t15-,16+,20+/m0/s1	C22H36N4O4	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C)C)OC)C	KXQBGTLFJGTYSJ-RZQQEMMASA-N	420.546		chebi:24995		lincs	LSM-27349;	;formula	C22H36N4O4
chebi:18415		chebi:21707	chebi:12596	chebi:7275		N-formimidoylglycine		N-(iminomethyl)glycine	C3H6N2O2	[(iminomethyl)amino]acetic acid	102.09190	LLKCTZRWBHOKFF-UHFFFAOYSA-N	Glycine, N-(iminomethyl)-	OC(=O)CNC=N	InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)	Formiminoglycine	N-Formiminoglycine	N-Formimidoylglycine				cas	2140-03-6;	;kegg	C02718;	;formula	C3H6N2O2
chebi:120148				N-[(2S,3R,6S)-6-[2-[[(2-fluorophenyl)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide		C1C[C@H]([C@H](O[C@@H]1CCNC(=O)C2=CC=CC=C2F)CO)NC(=O)C3=NC=CN=C3	C20H23FN4O4	InChI=1S/C20H23FN4O4/c21-15-4-2-1-3-14(15)19(27)24-8-7-13-5-6-16(18(12-26)29-13)25-20(28)17-11-22-9-10-23-17/h1-4,9-11,13,16,18,26H,5-8,12H2,(H,24,27)(H,25,28)/t13-,16+,18+/m0/s1	NKWQDAXEZMPWOL-FDQGKXFDSA-N	402.420				lincs	LSM-31591;	;formula	C20H23FN4O4
chebi:53205				poly(methyl methacrylate) macromolecule		Polymethyl methacrylate	poly(methyl 2-methylpropenoate)	polymethyl-methacrylate	(C5H8O2)n	Methacrylic acid methyl ester polymers	PMMA	Poly(methyl methacrylate)	poly(methylmethacrylate)	poly(methyl methacrylate)	poly[1-(methoxycarbonyl)-1-methylethylene]	Methyl methacrylate resin	poly(methyl-methacrylate)	Methyl methacrylate homopolymer	2-Methyl-2-propenoic acid methyl ester homopolymer	Plexiglas	polymethylmethacrylate	Methyl methacrylate polymer				cas	9011-14-7;	;beilstein	8539611	8187117	8757100	8474666	8611133;	;kegg	C19504;	;formula	(C5H8O2)n
chebi:72531				sphingomyelin 40:4		780.6144859999999	SM(40:4)	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	C45H85N2O6P	SM 40:4	sphingomyelin(40:4)		chebi:64583		formula	C45H85N2O6P
chebi:133688				5-bromotryptophan zwitterion		KZDNJQUJBMDHJW-UHFFFAOYSA-N	283.121	C11H11BrN2O2	InChI=1S/C11H11BrN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)	2-azaniumyl-3-(5-bromo-1H-indol-3-yl)propanoate	C1(=CNC2=C1C=C(C=C2)Br)CC(C([O-])=O)[NH3+]		chebi:78608		formula	C11H11BrN2O2
chebi:28419		chebi:22770	chebi:10377		beta-D-fucoside		C[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O	beta-D-Fucoside	C6H11O5R	163.14850	beta-D-fucosides				kegg	C00574;	;formula	C6H11O5R
chebi:121838				4-[(3-methylphenyl)thio]-2-phenyl-5-pyrimidinecarboxylic acid		XNZKRLFCDSILPP-UHFFFAOYSA-N	322.383	C18H14N2O2S	CC1=CC(=CC=C1)SC2=NC(=NC=C2C(=O)O)C3=CC=CC=C3	InChI=1S/C18H14N2O2S/c1-12-6-5-9-14(10-12)23-17-15(18(21)22)11-19-16(20-17)13-7-3-2-4-8-13/h2-11H,1H3,(H,21,22)		chebi:35683		lincs	LSM-33281;	;formula	C18H14N2O2S
chebi:83278				didecanoylphosphatidate(2-)		InChI=1S/C23H45O8P/c1-3-5-7-9-11-13-15-17-22(24)29-19-21(20-30-32(26,27)28)31-23(25)18-16-14-12-10-8-6-4-2/h21H,3-20H2,1-2H3,(H2,26,27,28)/p-2	1,2-didecanoylglycero-3-phosphate(2-)	2,3-bis(decanoyloxy)propyl phosphate	C23H43O8P	1,2-didecanoylglycerophosphate	478.55760	PHQFPHNJHDEXLJ-UHFFFAOYSA-L	CCCCCCCCCC(=O)OCC(COP([O-])([O-])=O)OC(=O)CCCCCCCCC		chebi:57739		pmid	9159104;	;formula	C23H43O8P
chebi:81203				Uncarine C		368.42630	JMIAZDVHNCCPDM-QLMFUGSGSA-N	C21H24N2O4	COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@@]4([C@@H]3C[C@H]12)C(=O)Nc1ccccc41	InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18-,21+/m0/s1				cas	5629-60-7;	;kegg	C17595;	;formula	C21H24N2O4
chebi:126832				(6S,7R,8S)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-[oxo(2-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		417.501	CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=CC=N4	InChI=1S/C25H27N3O3/c1-17(2)6-5-7-18-9-11-19(12-10-18)24-21-14-27(15-23(30)28(21)22(24)16-29)25(31)20-8-3-4-13-26-20/h3-4,8-13,17,21-22,24,29H,6,14-16H2,1-2H3/t21-,22-,24-/m1/s1	C25H27N3O3	PXGCQOQEEDCUOW-CQOQZXRMSA-N				lincs	LSM-38395;	;formula	C25H27N3O3
chebi:117769				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		553.734	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C	InChI=1S/C32H47N3O5/c1-6-17-34(5)21-30-23(2)20-35(24(3)22-36)32(38)28-19-27(33-31(37)26-13-8-7-9-14-26)15-16-29(28)40-25(4)12-10-11-18-39-30/h7-9,13-16,19,23-25,30,36H,6,10-12,17-18,20-22H2,1-5H3,(H,33,37)/t23-,24-,25-,30-/m1/s1	DPWBPPWCHVQSHF-SFOWLQBLSA-N	C32H47N3O5		chebi:24995		lincs	LSM-29218;	;formula	C32H47N3O5
chebi:79690				6alpha-Fluoro-11beta,17-dihydroxypregn-4-ene-3,20-dione		InChI=1S/C21H29FO4/c1-11(23)21(26)7-5-14-13-9-16(22)15-8-12(24)4-6-19(15,2)18(13)17(25)10-20(14,21)3/h8,13-14,16-18,25-26H,4-7,9-10H2,1-3H3/t13-,14-,16-,17-,18+,19-,20-,21-/m0/s1	C21H29FO4	364.45100	6alpha-Fluoro-11beta,17-dihydroxyprogesterone	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	AIFBIDNFLLKTLI-RSBWHNKUSA-N				kegg	C15172;	;formula	C21H29FO4
chebi:77198				6-sulfoquinovose		6-deoxy-6-sulfo-D-glucose	glucose 6-sulfonate	C6H12O8S	244.22000	sulfoquinovose	InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3-,4+,5-,6?/m1/s1	OC1O[C@H](CS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O	D-glucose 6-sulfonate	QFBWOLBPVQLZEH-GASJEMHNSA-N	6-deoxy-6-sulfo-D-glucopyranose		chebi:38029		wikipedia	Sulfoquinovose;	;pmid	23475978	22059775	22150877	14602597	10866817;	;formula	C6H12O8S;	;reaxys	7795800
chebi:101547				2-[(3R,6aS,8R,10aS)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		495.634	BTHNBOLPOQRYCE-YXPKMTABSA-N	InChI=1S/C24H37N3O6S/c28-19-16-27(34(30,31)21-7-3-1-4-8-21)22-10-9-20(33-23(22)18-32-17-19)15-24(29)25-11-14-26-12-5-2-6-13-26/h1,3-4,7-8,19-20,22-23,28H,2,5-6,9-18H2,(H,25,29)/t19-,20-,22+,23-/m1/s1	C24H37N3O6S	C1CCN(CC1)CCNC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3S(=O)(=O)C4=CC=CC=C4)O		chebi:35358		lincs	LSM-12910;	;formula	C24H37N3O6S
chebi:88268				(7Z,10Z)-hexadecadienoyl-containing glycerolipid		a (7Z,10Z)-hexadecadienoyl-containing glycerolipid	C16H27OR	235.386	*C(CCCCC/C=C\\C/C=C\\CCCCC)=O		chebi:33308		formula	C16H27OR
chebi:122878				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		COCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	C18H26N2O7S	NJJKNLQQLZQTIZ-BMGTVUPLSA-N	InChI=1S/C18H26N2O7S/c1-25-6-5-19-17(22)9-12-8-14-13-7-11(20-28(2,23)24)3-4-15(13)27-18(14)16(10-21)26-12/h3-4,7,12,14,16,18,20-21H,5-6,8-10H2,1-2H3,(H,19,22)/t12-,14-,16+,18+/m0/s1	414.475		chebi:35358		lincs	LSM-34321;	;formula	C18H26N2O7S
chebi:29928				(dioxido)hydroxidodioxidophosphate(.1-)		111.97870	HOPO4(.-)	[H]OP([O-])(=O)O[O]	(dioxido)hydroxidodioxidophosphate(.1-)	InChI=1S/H2O5P/c1-5-6(2,3)4/h(H2,2,3,4)/p-1	AIZYCSWYKJZWGJ-UHFFFAOYSA-M	HO5P	[PO2(OH)(OO)](.-)				gmelin	1241923;	;formula	HO5P
chebi:75054				2-hydroxy-3-methoxybenzaldehyde 2-pyridylhydrazone		C13H13N3O2	COc1cccc(C=NNc2ccccn2)c1O	243.26120	FFZWBZJRENXDNU-UHFFFAOYSA-N	2-hydroxy-3-methoxybenzaldehyde 2-pyridinylhydrazone	InChI=1S/C13H13N3O2/c1-18-11-6-4-5-10(13(11)17)9-15-16-12-7-2-3-8-14-12/h2-9,17H,1H3,(H,14,16)	2-methoxy-6-[(pyridin-2-ylhydrazono)methyl]phenol		chebi:35618		reaxys	16695157;	;formula	C13H13N3O2
chebi:77141				dTDP-beta-L-evernitrose(2-)		dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitro-beta-L-arabino-hexopyranose	587.36670	InChI=1S/C18H29N3O15P2/c1-9-7-20(17(24)19-16(9)23)13-5-11(22)12(34-13)8-32-37(27,28)36-38(29,30)35-14-6-18(3,21(25)26)15(31-4)10(2)33-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,27,28)(H,29,30)(H,19,23,24)/p-2/t10-,11-,12+,13+,14+,15-,18-/m0/s1	CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[N+]([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	dTDP-beta-L-evernitrose	UOKMGZNPGFVBLH-JGQKHYKVSA-L	C18H27N3O15P2				metacyc	CPD-16419;	;formula	C18H27N3O15P2;	;pmid	20866105
chebi:66790				Pulsatilla saponin D		913.09610	[H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)[C@]2(C)CO)[C@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C47H76O17	SOLICHUQXFAOEP-YDIXZRNLSA-N	Hederagenin 3-O-alpha-L-rhamnopyranosyl(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside	InChI=1S/C47H76O17/c1-22-30(50)33(53)35(55)38(60-22)64-37-32(52)26(62-39-36(56)34(54)31(51)25(19-48)61-39)20-59-40(37)63-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1-7H3,(H,57,58)/t22-,24-,25+,26-,27+,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,43-,44-,45+,46+,47-/m0/s1				pmid	10514313	15473660;	;formula	C47H76O17
chebi:114499				N-(2-furanylmethyl)-3-methyl-7,8-dihydro-6H-cyclopenta[4,5]thieno[1,2-c]pyrimidin-1-amine		C15H15N3OS	285.366	VWSFKHFDPRSPLA-UHFFFAOYSA-N	InChI=1S/C15H15N3OS/c1-9-17-14(16-8-10-4-3-7-19-10)13-11-5-2-6-12(11)20-15(13)18-9/h3-4,7H,2,5-6,8H2,1H3,(H,16,17,18)	CC1=NC(=C2C3=C(CCC3)SC2=N1)NCC4=CC=CO4				lincs	LSM-25960;	;formula	C15H15N3OS
chebi:85898				beta-D-GlcpA3S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp		InChI=1S/C32H53NO30S/c1-6(38)33-11-14(41)21(58-30-19(46)24(13(40)8(3-35)55-30)61-32-20(47)25(63-64(51,52)53)17(44)26(62-32)27(48)49)10(5-37)57-29(11)60-23-12(39)7(2-34)56-31(18(23)45)59-22-9(4-36)54-28(50)16(43)15(22)42/h7-26,28-32,34-37,39-47,50H,2-5H2,1H3,(H,33,38)(H,48,49)(H,51,52,53)/t7-,8-,9-,10-,11-,12+,13+,14-,15-,16-,17+,18-,19-,20-,21-,22-,23+,24+,25+,26+,28?,29+,30+,31+,32-/m1/s1	VIVUJPODHPRKHY-PNJULGLWSA-N	(3S)GlcAb1-3Galb1-4GlcNAcb1-3Galb1-4Glc	963.81700	C32H53NO30S	(3S)GlcAbeta1-3Galbeta1-4GlcNAc1-3Galbeta1-4Glc	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]3O)C(O)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O	3-O-sulfo-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc	3-O-sulfo-beta-D-glucuronosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose				pmid	25568069;	;formula	C32H53NO30S
chebi:17047		chebi:27192	chebi:15284	chebi:9863		all-trans-undecaprenyl diphosphate		C55H92O7P2	NTXGVHCCXVHYCL-RDQGWRCRSA-N	Undecaprenyl pyrophosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O	Diphosphoric acid, mono(3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaenyl) ester	927.26230	InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+	UndPP	(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl trihydrogen diphosphate	Undecaprenyl diphosphate	undecaprenyl diphosphate		chebi:53042	chebi:55337	chebi:27193		cas	31867-59-1;	;kegg	C03543;	;formula	C55H92O7P2;	;lipid_maps_instance	LMPR03030004
chebi:111395				2-(4-ethoxy-3-methoxyphenyl)-4-mercapto-3-(4-methoxyphenyl)-6-oxo-1,2-dihydropyrimidine-5-carbonitrile		NJLLDFWHGQSEIE-UHFFFAOYSA-N	CCOC1=C(C=C(C=C1)C2NC(=O)C(=C(N2C3=CC=C(C=C3)OC)S)C#N)OC	InChI=1S/C21H21N3O4S/c1-4-28-17-10-5-13(11-18(17)27-3)19-23-20(25)16(12-22)21(29)24(19)14-6-8-15(26-2)9-7-14/h5-11,19,29H,4H2,1-3H3,(H,23,25)	411.476	C21H21N3O4S		chebi:51683		lincs	LSM-22851;	;formula	C21H21N3O4S
chebi:75801				A2'p5'A		adenosin-2'-yl adenosin-5'-yl hydrogen phosphate	596.44730	Adenylyl-(2'-5')-adenosine	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	C20H25N10O10P	Ap(2'-5')A	adenylyl(2'-5')phosphoadenine	adenosin-2'-yl adenosin-5'-yl phosphate	InChI=1S/C20H25N10O10P/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(34)11(32)8(39-19)2-37-41(35,36)40-14-12(33)7(1-31)38-20(14)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1	adenylyl-2',5'-adenosine	phosphoric acid adenosin-2'-yl ester adenosin-5'-yl ester	Adenylyl-(2'.5')-adenosine	adenylyl-(2'->5')-adenosine	CJUIKAWANGRMQE-XPWFQUROSA-N		chebi:75800		cas	2273-76-9;	;reaxys	76321;	;formula	C20H25N10O10P;	;pmid	20390103	8466676	6305230	2178211	6181514
chebi:101363				(5S,6R,9R)-14-amino-5-methoxy-3,6,9-trimethyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one		321.415	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)N)C(=O)N(C[C@H]1OC)C)C	QJVJBGSWJYMVMN-XHBSWPGZSA-N	C17H27N3O3	InChI=1S/C17H27N3O3/c1-11-8-19-12(2)10-23-15-7-13(18)5-6-14(15)17(21)20(3)9-16(11)22-4/h5-7,11-12,16,19H,8-10,18H2,1-4H3/t11-,12-,16-/m1/s1		chebi:24995		lincs	LSM-12727;	;formula	C17H27N3O3
chebi:83246				N-(2-hydroxyhexanoyl)-beta-D-galactosylsphingosine		N-(2-hydroxyhexanoyl)-beta-D-galactosylsphing-4-enine	InChI=1S/C30H57NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-23(33)22(31-29(38)24(34)18-6-4-2)21-39-30-28(37)27(36)26(35)25(20-32)40-30/h17,19,22-28,30,32-37H,3-16,18,20-21H2,1-2H3,(H,31,38)/b19-17+/t22-,23+,24?,25+,26-,27-,28+,30+/m0/s1	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)CCCC	VAXTVBSQQLTFHH-DIMREOEMSA-N	N-(2-hydroxy-hexanoyl)-beta-D-galactosyl-sphing-4-enine	575.77490	C30H57NO9	N-[(2S,3R,4E)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]-2-hydroxyhexanamide		chebi:83245		formula	C30H57NO9
chebi:73649				Pro-Val-Gly-Pro		L-Pro-L-Val-Gly-L-Pro	C17H28N4O5	InChI=1S/C17H28N4O5/c1-10(2)14(20-15(23)11-5-3-7-18-11)16(24)19-9-13(22)21-8-4-6-12(21)17(25)26/h10-12,14,18H,3-9H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)/t11-,12-,14-/m0/s1	P-V-G-P	368.42800	PVGP	UCTIUWKCVNGEFH-OBJOEFQTSA-N	L-prolyl-L-valylglycyl-L-proline	CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(O)=O		chebi:48030		formula	C17H28N4O5
chebi:108389				LSM-19765		MRMDGUYNXDPZFH-UHFFFAOYSA-N	486.567	CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)OC)NC(=O)C2=CC3=C(S2)N=C4C=CC=CN4C3=O	InChI=1S/C22H22N4O5S2/c1-4-25(5-2)33(29,30)14-9-10-17(31-3)16(12-14)23-20(27)18-13-15-21(32-18)24-19-8-6-7-11-26(19)22(15)28/h6-13H,4-5H2,1-3H3,(H,23,27)	C22H22N4O5S2				lincs	LSM-19765;	;formula	C22H22N4O5S2
chebi:89398				PG(18:1(9Z)/16:1(9Z))		PG(18:1n9/16:1n7)	746.993	GPG(18:1/16:1)	Phosphatidylglycerol(18:1/16:1)	PG(34:2)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid	Phosphatidylglycerol(34:2)	GPG(18:1w9/16:1w7)	C40H75O10P	PG(18:1w9/16:1w7)	Phosphatidylglycerol(18:1w9/16:1w7)	PG(18:1/16:1)	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	GPG(18:1n9/16:1n7)	1-(9Z-Octadecenoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho-(1'-glycerol)	InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,37-38,41-42H,3-13,15,19-36H2,1-2H3,(H,45,46)/b16-14-,18-17-/t37-,38+/m0/s1	GPG(34:2)	Phosphatidylglycerol(18:1n9/16:1n7)	QGIXWNRQEFVVRM-GDNUZSQHSA-N	1-Oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoglycerol		chebi:17517		hmdb	HMDB10631;	;pmid	20671299;	;formula	C40H75O10P
chebi:111588				1-[[(2R,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C26H33F3N4O4/c1-16-13-33(17(2)15-34)24(35)20-7-6-8-21(31(3)4)23(20)37-22(16)14-32(5)25(36)30-19-11-9-18(10-12-19)26(27,28)29/h6-12,16-17,22,34H,13-15H2,1-5H3,(H,30,36)/t16-,17-,22+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	UASMVRRVZNRGSL-YVHKJVDXSA-N	522.561	C26H33F3N4O4				lincs	LSM-23002;	;formula	C26H33F3N4O4
chebi:51390				meso-decamethylcalix[5]pyrrole		C35H45N5	CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2	InChI=1S/C35H45N5/c1-31(2)21-11-13-23(36-21)32(3,4)25-15-17-27(38-25)34(7,8)29-19-20-30(40-29)35(9,10)28-18-16-26(39-28)33(5,6)24-14-12-22(31)37-24/h11-20,36-40H,1-10H3	PIWWNKNNHBQHEI-UHFFFAOYSA-N	2,2,7,7,12,12,17,17,22,22-decamethyl-26,27,28,29,30-pentaazahexacyclo[21.2.1.1(3,6).18,11.1(13,16).1(18,21)]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene	535.76550				beilstein	9238703;	;formula	C35H45N5
chebi:87322				dec-1-yne		138.24990	CCCCCCCCC#C	C10H18	octylacetylene	InChI=1S/C10H18/c1-3-5-7-9-10-8-6-4-2/h1H,4-10H2,2H3	1-Decyne	dec-1-yne	ILLHQJIJCRNRCJ-UHFFFAOYSA-N		chebi:22339	chebi:73477		cas	764-93-2;	;reaxys	1236372;	;formula	C10H18
chebi:70080				4-hydroxycordoin		324.37040	C20H20O4	SFXYAAFUXNWNQF-BJMVGYQFSA-N	CC(C)=CCOc1ccc(C(=O)\\C=C\\c2ccc(O)cc2)c(O)c1	(2E)-1-{2-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one	InChI=1S/C20H20O4/c1-14(2)11-12-24-17-8-9-18(20(23)13-17)19(22)10-5-15-3-6-16(21)7-4-15/h3-11,13,21,23H,12H2,1-2H3/b10-5+		chebi:23086	chebi:35618		cas	55524-25-9;	;reaxys	2665335;	;formula	C20H20O4;	;pmid	21158427	21353508
chebi:18217		chebi:12311	chebi:10236	chebi:22379	chebi:60182		alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc		alphaGal1-3betaGal1-4GlcNAc	alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine	alpha-D-galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine	alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-GlcNAc	alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	Galalpha1-3Galbeta1-4GlcNAc	C20H35NO16	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O	alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc	NNISLDGFPWIBDF-MPRBLYSKSA-N	545.48900	InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18?,19-,20+/m1/s1	(Gal)2 (GlcNAc)1				beilstein	5322979;	;kegg	C04847	G00304;	;pmid	12544864	9741457	11549456	10355731	16442513	19913595	12009948	17991151	10096519;	;formula	C20H35NO16	545.48900;	;reaxys	5322979
chebi:53436				ethylene glycol dimethacrylate		ethane-1,2-diyl bis(2-methylacrylate)	1,2-Ethanediol dimethacrylate	Ethylene methacrylate	CC(=C)C(=O)OCCOC(=O)C(C)=C	InChI=1S/C10H14O4/c1-7(2)9(11)13-5-6-14-10(12)8(3)4/h1,3,5-6H2,2,4H3	Glycol dimethacrylate	Ethyldiol metacrylate	Ethylenedimethyacrylate	1,2-Ethanediyl 2-methyl-2-propenoate	Ethylene glycol dimethacrylate	C10H14O4	Ethyldiol methacrylate	Diglycol dimethacrylate	198.21580	STVZJERGLQHEKB-UHFFFAOYSA-N	Ethylene glycol bis(methacrylate)	Ethanediol dimethacrylate	EGDMA	Ethylene dimethacrylate	2-(Methacryloyloxy)ethyl 2-methylacrylate	1,2-Bis(methacryloyloxy)ethane	1,2-Bis(Methacryloyloxy)ethane	2-methyl-2-propenoic acid 1,2-ethanediyl ester	Methacrylic acid ethylene ester		chebi:51702		wikipedia	Ethylene_glycol_dimethacrylate;	;cas	97-90-5;	;formula	C10H14O4;	;gmelin	637376;	;beilstein	1776663;	;pmid	23350065	23360228	19091218	23229725	23726080	23560989	23602644	23481473	23640909	23390113	23780342	23351340	23561202	23544352	23180752	23161346	11714252	23246931	23465129	10444249;	;reaxys	1776663
chebi:100891				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=N4	C27H34N4O5	ICZJHRYDJKYLQD-GGUMNFRJSA-N	InChI=1S/C27H34N4O5/c1-17-14-31(27(34)22-7-5-6-12-28-22)18(2)16-36-23-13-20(29-25(32)19-8-9-19)10-11-21(23)26(33)30(3)15-24(17)35-4/h5-7,10-13,17-19,24H,8-9,14-16H2,1-4H3,(H,29,32)/t17-,18-,24+/m1/s1	494.584		chebi:24995		lincs	LSM-12265;	;formula	C27H34N4O5
chebi:37941				clopidogrel		InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1	methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate	clopidogrelum	clopidogrel	C16H16ClNO2S	321.82200	COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl	GKTWGGQPFAXNFI-HNNXBMFYSA-N	(+)-Clopidogrel		chebi:25248		wikipedia	Clopidogrel;	;beilstein	8151914;	;lincs	LSM-5415;	;formula	C16H16ClNO2S;	;drugbank	DB00758;	;cas	113665-84-2;	;patent	EP99802	US4529596	US4847265	EP281459;	;pmid	10983738	11701941	18520712	18708826	11095576	19573725	16802846
chebi:69094				licoricone		C22H22O6	GGWMNTNDTRKETA-UHFFFAOYSA-N	7-hydroxy-3-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one	COc1cc(O)c(c(OC)c1CC=C(C)C)-c1coc2cc(O)ccc2c1=O	382.40650	InChI=1S/C22H22O6/c1-12(2)5-7-15-18(26-3)10-17(24)20(22(15)27-4)16-11-28-19-9-13(23)6-8-14(19)21(16)25/h5-6,8-11,23-24H,7H2,1-4H3		chebi:38756	chebi:38755		kegg	C17765;	;hmdb	HMDB29515;	;formula	C22H22O6;	;lipid_maps_instance	LMPK12050069;	;cas	51847-92-8;	;pmid	1950571	22074222	12127165;	;reaxys	1356854
chebi:443725		chebi:42526		fosmidomycin		ON(CCCP(O)(O)=O)C=O	fosmidomycina	fosmidomycine	fosmidomycinum	183.09970	fosmidomycin	C4H10NO5P	InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)	{3-[formyl(hydroxy)amino]propyl}phosphonic acid	3-(N-hydroxyformamido)propylphosphonic acid	GJXWDTUCERCKIX-UHFFFAOYSA-N		chebi:24650		pdbechem	FOM;	;formula	183.09970	C4H10NO5P;	;cas	66508-53-0;	;drugbank	DB02948;	;pmid	16610809	18158249	15339150	16439126	17149863	17583502;	;reaxys	4133006
chebi:68191				Auroglaucin		InChI=1S/C19H22O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h4-10,12-13,21-22H,11H2,1-3H3/b5-4+,7-6+,9-8+	C\\C=C\\C=C\\C=C\\c1c(O)cc(CC=C(C)C)c(O)c1C=O	298.37620	C19H22O3	ZKBCBIRBLMTSPC-ZAJAATJQSA-N	2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde				cas	41451-81-4;	;pmid	21667972;	;formula	C19H22O3
chebi:74814				Ser-Gly		N[C@@H](CO)C(=O)NCC(O)=O	Serinyl-Glycine	C5H10N2O4	WOUIMBGNEUWXQG-VKHMYHEASA-N	162.14390	InChI=1S/C5H10N2O4/c6-3(2-8)5(11)7-1-4(9)10/h3,8H,1-2,6H2,(H,7,11)(H,9,10)/t3-/m0/s1	L-serylglycine	SG	L-Ser-Gly	serylglycine		chebi:46761		cas	687-63-8;	;hmdb	HMDB29039;	;metacyc	CPD-12607;	;formula	C5H10N2O4;	;reaxys	1724687
chebi:86133				1-[(9Z)-octadecenoyl]-2-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine		GPCho(18:1n9/18:3n3)	GPCho(18:1w9/18:3w3)	(2R)-2-{[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy}-3-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	GPCho(18:1/18:3)	C44H80NO8P	PC(18:1w9/18:3w3)	PC(18:1/18:3)	1-Oleoyl-2-alpha-linolenoyl-sn-glycero-3-phosphocholine	782.08170	Phosphatidylcholine(18:1n9/18:3n3)	Phosphatidylcholine(18:1w9/18:3w3)	FVQGNFUBHWGFCY-HJOYQDMMSA-N	PC(18:1(9Z)/18:3(9Z,12Z,15Z))	Phosphatidylcholine(18:1/18:3)	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC	PC(18:1n9/18:3n3)	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-23,42H,6-8,10,12-14,16,18-19,24-41H2,1-5H3/b11-9-,17-15-,22-20-,23-21-/t42-/m1/s1		chebi:64520		hmdb	HMDB08107;	;formula	C44H80NO8P;	;lipid_maps_instance	LMGP01010898
chebi:85554				(2E,4E,8Z,11Z,14Z)-icosapentaenoyl-CoA		C41H64N7O17P3S	InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,18-21,28-30,34-36,40,51-52H,4-7,10,13,16-17,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-,19-18+,21-20+/t30-,34-,35-,36+,40-/m1/s1	(2E,4E,8Z,11Z,14Z)-eicosapentaenoyl-coenzyme A	(2E,4E,8Z,11Z,14Z)-eicosapentaenoyl-CoA	(2E,4E,8Z,11Z,14Z)-icosapentaenoyl-coenzyme A	CCCCC\\C=C/C\\C=C/C\\C=C/CC\\C=C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,4E,8Z,11Z,14Z)-icosa-2,4,8,11,14-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	VEOYVBZJFWTPAJ-AKGIYQAYSA-N	1051.97000		chebi:33184	chebi:51006		formula	C41H64N7O17P3S
chebi:109897				1-[[(2S,3R)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		548.555	C27H31F3N4O5	JSXDBGGCWARADO-SCYDXJQRSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	InChI=1S/C27H31F3N4O5/c1-16-13-34(17(2)15-35)25(37)22-11-19(6-5-18(3)36)12-31-24(22)39-23(16)14-33(4)26(38)32-21-9-7-20(8-10-21)27(28,29)30/h7-12,16-18,23,35-36H,13-15H2,1-4H3,(H,32,38)/t16-,17+,18+,23-/m1/s1				lincs	LSM-21324;	;formula	C27H31F3N4O5
chebi:2340				docebenone		2-(12-hydroxydodeca-5,10-diyn-1-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione	2,3,5-trimethyl-6-(12-hydroxy-5,10-dodecadiynyl)-1,4-benzoquinone	docebenone	AA861	docebenona	AA-861	2-(12-Hydroxy-5,10-dodecadiynyl)-3,5,6-trimethyl-p-benzoquinone	326.42930	Docebenone	CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O	docebenonum	6-(12-hydroxydodeca-5,10-diyn-1-yl)-2,3,5-trimethyl-1,4-benzoquinone	C21H26O3	InChI=1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3	WDEABJKSGGRCQA-UHFFFAOYSA-N	2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethyl-1,4-benzoquinone		chebi:73474	chebi:15734	chebi:132124		cas	80809-81-0;	;kegg	C01349	D03882;	;pmid	16903934	17645780	2447953;	;formula	C21H26O3;	;reaxys	4262656
chebi:10370				beta-D-fructofuranoside		beta-D-Fructofuranoside	beta-D-fructofuranosides	C6H11O6R				kegg	C03437;	;formula	C6H11O6R
chebi:83816				(10R,11R)-dihydroxy-10,11-dihydrocarbamazepine		PRGQOPPDPVELEG-ZIAGYGMSSA-N	InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m1/s1	C15H14N2O3	270.28330	(10R,11R)-10,11-dihydroxy-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide	NC(=O)N1c2ccccc2[C@@H](O)[C@H](O)c2ccccc12		chebi:83532		reaxys	1544908;	;formula	C15H14N2O3
chebi:68239				platensimycin B4		IHNOHYIMWXMKQI-KGDOMDPMSA-N	603.61430	InChI=1S/C30H37NO12/c1-28(18(33)5-8-30-10-13-9-16(25(28)30)43-29(13,2)12-30)7-6-19(34)31-20-15(4-3-14(21(20)35)26(39)40)41-27-24(38)23(37)22(36)17(11-32)42-27/h3-5,8,13,16-17,22-25,27,32,35-38H,6-7,9-12H2,1-2H3,(H,31,34)(H,39,40)/t13-,16+,17+,22+,23-,24+,25+,27+,28-,29+,30+/m1/s1	3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-4-(beta-L-glucopyranosyloxy)-2-hydroxybenzoic acid	C30H37NO12	[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)Nc2c(O)c(ccc2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)[C@]31[H]		chebi:25384	chebi:29347	chebi:3992	chebi:37407		pmid	21214253;	;formula	C30H37NO12
chebi:70123				(2'S)-Hydroxystemofoline		C22H29NO6	[H][C@]12C[C@]3([H])N4CC[C@@]([H])([C@]5(O\\C([C@@H](C)[C@]35[H])=C3OC(=O)C(C)=C/3OC)O1)[C@@]24C[C@@H](O)CC	WXCVDEUJZBRYIT-SDQCIQBXSA-N	InChI=1S/C22H29NO6/c1-5-12(24)9-21-14-6-7-23(21)13-8-15(21)28-22(14)16(13)10(2)18(29-22)19-17(26-4)11(3)20(25)27-19/h10,12-16,24H,5-9H2,1-4H3/b19-18-/t10-,12-,13-,14+,15-,16+,21-,22+/m0/s1	403.46880				pmid	21126060;	;formula	C22H29NO6
chebi:67452				Isogomisin O		C23H28O7	InChI=1S/C23H28O7/c1-11-7-13-8-15(25-3)20(26-4)22(27-5)17(13)18-14(19(24)12(11)2)9-16-21(23(18)28-6)30-10-29-16/h8-9,11-12,19,24H,7,10H2,1-6H3/t11-,12-,19-/m1/s1	YVMJUSKDPJGDHW-HNYWDRBLSA-N	416.46420	COc1cc2C[C@@H](C)[C@@H](C)[C@@H](O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC				pmid	21381710;	;formula	C23H28O7
chebi:130564				(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-2-[[methyl(propyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C27H35N3O4/c1-6-13-29(4)17-25-19(2)16-30(20(3)18-31)27(32)24-14-22(15-28-26(24)34-25)8-7-21-9-11-23(33-5)12-10-21/h9-12,14-15,19-20,25,31H,6,13,16-18H2,1-5H3/t19-,20+,25-/m1/s1	UGNBKLFHVVRXOZ-OHUGHZGNSA-N	C27H35N3O4	465.586	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CC3=CC=C(C=C3)OC)[C@@H](C)CO)C		chebi:51683		lincs	LSM-42113;	;formula	C27H35N3O4
chebi:102703				N-[3-(dimethylamino)propyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]acetamide		427.560	ZAZOOTZCNDNOOW-QRQLOZEOSA-N	InChI=1S/C20H33N3O5S/c1-15-5-8-17(9-6-15)29(26,27)22-18-10-7-16(28-19(18)14-24)13-20(25)21-11-4-12-23(2)3/h5-6,8-9,16,18-19,22,24H,4,7,10-14H2,1-3H3,(H,21,25)/t16-,18-,19+/m1/s1	C20H33N3O5S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCCCN(C)C				lincs	LSM-14050;	;formula	C20H33N3O5S
chebi:8645				purpurin		256.21032	Purpurin	1,2,4-trihydroxyanthra-9,10-quinone	Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O	verantin	hydroxylizaric acid	1,2,4-trihydroxyanthracene-9,10-dione	purpurine	1,2,4-trihydroxy-9,10-anthraquinone	Alizarin purpurin	C14H8O5	1,2,4-Trihydroxyanthrachinon	1,2,4-trihydroxyanthraquinone	InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H	C.I. 58205	smoke Brown G	Pr	1,2,4-trihydroxy-9,10-anthracenedione	BBNQQADTFFCFGB-UHFFFAOYSA-N		chebi:37488		wikipedia	1\,2\,4-Trihydroxyanthraquinone;	;beilstein	1887127;	;kegg	C10395;	;gmelin	271628;	;formula	C14H8O5;	;cas	81-54-9;	;patent	CN101659793;	;pmid	20686243	23226409	20238054	19748496	10521685	21552598	14500876	20392152	26037779	23233879	26178874	22997839;	;knapsack	C00002857;	;reaxys	1887127
chebi:34138				11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one		C20H30O3	11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one	C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	318.451	InChI=1S/C20H30O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h10,14-17,22-23H,4-9,11H2,1-3H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1	UBIBSXMTVJAYTQ-QMNUTNMBSA-N	11alpha-Hydroxy-17alpha-methyltestosterone				cas	1807-02-9;	;kegg	C14555;	;formula	C20H30O3
chebi:130641				1-[(8S,9S,10S)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone		452.386	C21H30BrN3O3	C1CCN2[C@H](CN(C1)C(=O)CN3CCOCC3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)Br	InChI=1S/C21H30BrN3O3/c22-17-5-3-16(4-6-17)21-18-13-24(7-1-2-8-25(18)19(21)15-26)20(27)14-23-9-11-28-12-10-23/h3-6,18-19,21,26H,1-2,7-15H2/t18-,19-,21+/m1/s1	KXKKPFBBPZKNMX-SBHAEUEKSA-N				lincs	LSM-42190;	;formula	C21H30BrN3O3
chebi:71957				XL147		C21H16N6O2S2	XL 147	MQMKRQLTIWPEDM-UHFFFAOYSA-N	N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-4-methylbenzenesulfonamide	InChI=1S/C21H16N6O2S2/c1-13-6-9-15(10-7-13)31(28,29)27-21-20(23-16-4-2-3-5-17(16)24-21)22-14-8-11-18-19(12-14)26-30-25-18/h2-12H,1H3,(H,22,23)(H,24,27)	Cc1ccc(cc1)S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc2nsnc2c1	XL-147	448.52100		chebi:35358		cas	1033110-57-4;	;lincs	LSM-5998;	;pmid	23204226	21368164	20191424;	;formula	C21H16N6O2S2
chebi:48069				(R)-5-oxo-2,5-dihydro-2-furylacetic acid		OC(=O)C[C@H]1OC(=O)C=C1	InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/t4-/m0/s1	C6H6O4	[(2R)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid	HPEKPJGPWNSAAV-BYPYZUCNSA-N	142.10944		chebi:18080		beilstein	81228;	;formula	C6H6O4
chebi:29925				hydroxidotrioxidophosphate(.1-)		HO4P	HOPO3(.-)	hydroxidotrioxidophosphate(.1-)	[PO3(OH)](.-)	FPENSXCWDDOFJI-UHFFFAOYSA-M	[H]OP([O])([O-])=O	InChI=1S/H2O4P/c1-5(2,3)4/h(H2,1,2,3)/p-1	95.97930		chebi:35780		formula	HO4P
chebi:129854				N-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C34H49N3O5	UCKSTMSAUWGXTL-FBIDWWCOSA-N	579.771	InChI=1S/C34H49N3O5/c1-24-20-37(25(2)23-38)34(40)30-19-29(35-33(39)18-27-11-6-5-7-12-27)15-16-31(30)42-26(3)10-8-9-17-41-32(24)22-36(4)21-28-13-14-28/h5-7,11-12,15-16,19,24-26,28,32,38H,8-10,13-14,17-18,20-23H2,1-4H3,(H,35,39)/t24-,25+,26-,32-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4		chebi:24995		lincs	LSM-41405;	;formula	C34H49N3O5
chebi:101112				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C25H34N2O6	InChI=1S/C25H34N2O6/c28-15-22-24-20(13-18(32-22)14-23(29)27-8-2-1-3-9-27)19-12-17(4-5-21(19)33-24)26-25(30)16-6-10-31-11-7-16/h4-5,12,16,18,20,22,24,28H,1-3,6-11,13-15H2,(H,26,30)/t18-,20+,22+,24-/m0/s1	C1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	458.548	SADUCKDCBXEUGG-AYEZKCMBSA-N				lincs	LSM-12481;	;formula	C25H34N2O6
chebi:97891				LSM-9270		CCN1[C@H]2CN3C(=CC=C(C3=O)C4=CCCCC4)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCCOC	C23H33N3O4	InChI=1S/C23H33N3O4/c1-3-25-19-13-26-18(10-9-16(23(26)29)15-7-5-4-6-8-15)21(25)20(17(19)14-27)22(28)24-11-12-30-2/h7,9-10,17,19-21,27H,3-6,8,11-14H2,1-2H3,(H,24,28)/t17-,19-,20+,21+/m0/s1	415.527	JJLSIBFTWJLCMJ-MJUUVYJYSA-N		chebi:46770		lincs	LSM-9270;	;formula	C23H33N3O4
chebi:106843				N-[(3R,9S,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C35H44N4O6	InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26-,32-/m1/s1	IDICBOGPMQOFGC-WRZBRUQPSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4	616.748		chebi:24995		lincs	LSM-18198;	;formula	C35H44N4O6
chebi:126521				(6R,7R,8S)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4CCCC4	C24H31N3O3	409.522	InChI=1S/C24H31N3O3/c1-16(2)7-8-17-9-11-18(12-10-17)23-20-13-26(14-22(29)27(20)21(23)15-28)24(30)25-19-5-3-4-6-19/h9-12,16,19-21,23,28H,3-6,13-15H2,1-2H3,(H,25,30)/t20-,21+,23+/m0/s1	VNKVSVFDGMBXSL-QZNHQXDQSA-N				lincs	LSM-38085;	;formula	C24H31N3O3
chebi:115265				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=NC=C3)C)OC)C	JAZMVIWKDLKWHZ-FHAGJXEFSA-N	C27H38N4O4	482.616	InChI=1S/C27H38N4O4/c1-6-7-26(32)29-22-8-9-23-24(14-22)35-18-20(3)31(16-21-10-12-28-13-11-21)15-19(2)25(34-5)17-30(4)27(23)33/h8-14,19-20,25H,6-7,15-18H2,1-5H3,(H,29,32)/t19-,20-,25+/m1/s1		chebi:24995		lincs	LSM-26722;	;formula	C27H38N4O4
chebi:31613				Flomoxef sodium		S 6315	Flumarin (TN)	Flomoxef sodium	C15H17F2N6O7S2.Na				cas	92823-03-5;	;kegg	D01473;	;formula	C15H17F2N6O7S2.Na
chebi:37628				desmosine		4-[(4S)-4-amino-4-carboxybutyl]-1-[(5S)-5-amino-5-carboxypentyl]-3,5-bis[(3S)-3-amino-3-carboxypropyl]pyridinium	526.60330	InChI=1S/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1/t17-,18-,19-,20-/m0/s1	VEVRNHHLCPGNDU-MUGJNUQGSA-O	C24H40N5O8	Des	N[C@@H](CCCC[n+]1cc(CC[C@H](N)C(O)=O)c(CCC[C@H](N)C(O)=O)c(CC[C@H](N)C(O)=O)c1)C(O)=O		chebi:33856		beilstein	4074277;	;cas	11003-57-9;	;formula	C24H40N5O8
chebi:31185		chebi:296356		alcuronium chloride		C44H50Cl2N4O2	737.79900	chlorure d'alcuronium	Alloferin	N,N'-Diallylnortoxiferinium dichloride	Alcuronium dichloride	alcuronium chloride	[Cl-].[Cl-].[H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\\C1=C\\CO)c1ccccc1N1\\C=C3\\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\\C5=C\\CO)c5ccccc5N(\\C=C2/[C@@]41[H])[C@@]37[H]	alcuronii chloridum	(1R,3aR,9Z,10S,11aS,12R,14aR,19aS,20Z,20bS,21S,22aS,23E,26E)-23,26-bis(2-hydroxyethylidene)-1,12-di(prop-2-en-1-yl)-1,2,3,10,11,11a,12,13,14,21,22,22a-dodecahydro-19aH,20bH-1,21:10,12-diethanodipyrrolo[3,2-f:3,2-f'][1,5]diazocino[3,2,1-jk:7,6,5-j'k']dicarbazole-1,12-diium dichloride	Diallylnortoxiferine dichloride	4,4'-Didemethyl-4,4'-di-2-propenyltoxiferine I dichloride	C44H50N4O2.2Cl	CPYGBGOXCJJJGC-GKLGUMFISA-L	cloruro de alcuronio	InChI=1S/C44H50N4O2.2ClH/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49;;/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2;2*1H/q+2;;/p-2/b29-13-,30-14-,33-25-,34-26-;;/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-;;/m0../s1				kegg	D01215;	;reaxys	8184839;	;formula	C44H50Cl2N4O2	737.79900	C44H50N4O2.2Cl
chebi:48093		chebi:46655	chebi:4262		D-xylonic acid		166.12930	D-xylonic acid	(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoic acid	OC[C@@H](O)[C@H](O)[C@@H](O)C(O)=O	C5H10O6	QXKAIJAYHKCRRA-FLRLBIABSA-N	InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4-/m1/s1	D-Xylonate		chebi:33828		cas	526-91-0;	;beilstein	1724268;	;kegg	C00502;	;formula	166.12930	C5H10O6
chebi:130674				LSM-42223		InChI=1S/C23H25FN2O2/c1-2-3-16-4-8-18(9-5-16)23-20-13-25(12-17-6-10-19(24)11-7-17)14-22(28)26(20)21(23)15-27/h2-11,20-21,23,27H,12-15H2,1H3/t20-,21-,23-/m1/s1	CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)CC4=CC=C(C=C4)F	HFXWOQOWUWFQKI-MQSCRBSSSA-N	C23H25FN2O2	380.456				lincs	LSM-42223;	;formula	C23H25FN2O2
chebi:103327				LSM-14671		CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3CC4=NC=CS4)CN2C1=O)CO)C(=O)NCCOC	InChI=1S/C22H28N4O4S/c1-3-4-14-5-6-16-20-19(21(28)24-7-9-30-2)15(13-27)17(11-26(16)22(14)29)25(20)12-18-23-8-10-31-18/h3-6,8,10,15,17,19-20,27H,7,9,11-13H2,1-2H3,(H,24,28)/t15-,17-,19+,20+/m1/s1	444.549	C22H28N4O4S	YAZSZKUPWYSKIW-BEKAIBRUSA-N		chebi:46770		lincs	LSM-14671;	;formula	C22H28N4O4S
chebi:40413				5-[(4-nitrobenzyl)(phosphonomethyl)amino]valeric acid		OC(=O)CCCCN(Cc1ccc(cc1)[N+]([O-])=O)CP(O)(O)=O	5-[(4-nitrobenzyl)(phosphonomethyl)amino]pentanoic acid	C13H19N2O7P	1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID	InChI=1S/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22)	RWVBLRUMXIXUAR-UHFFFAOYSA-N	5-[(4-nitrophenyl)methyl-(phosphonomethyl)amino]pentanoic acid	346.27290		chebi:25384		pdb	1FL6	1KEL;	;pmid	11535051;	;formula	C13H19N2O7P;	;drugbank	DB07329
chebi:16382		chebi:49698	chebi:14460	chebi:5946		iodide		InChI=1S/HI/h1H/p-1	I(-)	Iodide	iodine anion	iodide	I	IODIDE ION	126.90447	I-	XMBWDFGMSWQBCA-UHFFFAOYSA-M	iodide(1-)	[I-]		chebi:36897	chebi:16042		beilstein	3587184;	;pdbechem	IOD;	;kegg	C00708;	;formula	I;	;gmelin	14912;	;cas	20461-54-5
chebi:72326				alogliptin(1+)		alogliptin cation	(3R)-1-[3-(2-cyanobenzyl)-1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]piperidin-3-aminium	ZSBOMTDTBDDKMP-OAHLLOKOSA-O	340.39960	Cn1c(=O)cc(N2CCC[C@@H]([NH3+])C2)n(Cc2ccccc2C#N)c1=O	C18H22N5O2	InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/p+1/t15-/m1/s1				formula	C18H22N5O2
chebi:98154				methyl 2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate		NGKDTDLAKVOKMV-QNWHQSFQSA-N	COC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2CCC(F)(F)F)O	C15H24F3NO5	355.351	InChI=1S/C15H24F3NO5/c1-22-14(21)6-11-2-3-12-13(24-11)9-23-8-10(20)7-19(12)5-4-15(16,17)18/h10-13,20H,2-9H2,1H3/t10-,11+,12-,13+/m0/s1				lincs	LSM-9533;	;formula	C15H24F3NO5
chebi:121496				2-chloro-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]benzamide		C19H16ClN3O2	C1CCC2=C(C1)C=CC(=C2)C3=NN=C(O3)NC(=O)C4=CC=CC=C4Cl	InChI=1S/C19H16ClN3O2/c20-16-8-4-3-7-15(16)17(24)21-19-23-22-18(25-19)14-10-9-12-5-1-2-6-13(12)11-14/h3-4,7-11H,1-2,5-6H2,(H,21,23,24)	353.803	FEJNCHNTNHUAMS-UHFFFAOYSA-N				lincs	LSM-32939;	;formula	C19H16ClN3O2
chebi:51706				dodecaboride(2-)		InChI=1S/B12/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11/q-2	129.73200	[B]1234[B]567[B]118[B]229[B]33%10[B]454[B]656[B]711[B]557[B]23([B-]8915)[B-]%10467	B12	YLCRMYZWTMTCKR-UHFFFAOYSA-N	[B12](2-)				formula	B12
chebi:32451				D-cysteinium		D-cysteine cation	122.16716	(1S)-1-carboxy-2-sulfanylethanaminium	[NH3+][C@H](CS)C(O)=O	XUJNEKJLAYXESH-UWTATZPHSA-O	(1S)-1-carboxy-2-mercaptoethanaminium	InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m1/s1	D-cysteinium	C3H8NO2S		chebi:32458		gmelin	363237;	;formula	C3H8NO2S
chebi:111566				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	InChI=1S/C31H36FN3O7S/c1-20-15-35(21(2)18-36)31(37)14-23-13-25(33-43(38,39)26-8-5-24(32)6-9-26)7-11-27(23)42-30(20)17-34(3)16-22-4-10-28-29(12-22)41-19-40-28/h4-13,20-21,30,33,36H,14-19H2,1-3H3/t20-,21-,30-/m0/s1	613.699	ZVLYFKSMWJQSMB-LPBFERMMSA-N	C31H36FN3O7S		chebi:35358		lincs	LSM-22980;	;formula	C31H36FN3O7S
chebi:107019				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		ZAMGSALMCFAIEX-ZASNTINBSA-N	C31H47N3O6S	589.789	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H](CCCCO1)C)[C@H](C)CO)C	InChI=1S/C31H47N3O6S/c1-6-17-33(5)21-30-23(2)20-34(24(3)22-35)31(36)28-19-26(32-41(37,38)27-13-8-7-9-14-27)15-16-29(28)40-25(4)12-10-11-18-39-30/h7-9,13-16,19,23-25,30,32,35H,6,10-12,17-18,20-22H2,1-5H3/t23-,24-,25+,30-/m1/s1		chebi:24995		lincs	LSM-18373;	;formula	C31H47N3O6S
chebi:87014				vanadyl sulfate hexahydrate		vanadium(IV) oxide sulfate hexahydrate	oxovanadium(2+) sulfate--water (1/6)	vanadium oxysulfate hexahydrate	InChI=1S/H2O4S.6H2O.O.V/c1-5(2,3)4;;;;;;;;/h(H2,1,2,3,4);6*1H2;;/q;;;;;;;;+2/p-2	271.09500	O.O.O.O.O.O.O=[V++].[O-]S([O-])(=O)=O	RWVXTGHHYPHSKC-UHFFFAOYSA-L	H12O11SV	vanadic sulfate hexahydrate	vanadium oxide sulfate hexahydrate	VOSO4.6H2O		chebi:87020		reaxys	16512138;	;formula	H12O11SV
chebi:125210				N-phenylcarbamic acid [(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[oxo-(2-phenylanilino)methoxy]-3-oxanyl] ester		CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)NC2=CC=CC=C2)OC(=O)NC3=CC=CC=C3C4=CC=CC=C4)OC(=O)NC5=CC=CC=C5C6=CC=CC=C6	703.738	InChI=1S/C40H37N3O9/c1-48-37-36(52-40(47)43-32-24-14-12-22-30(32)27-17-7-3-8-18-27)35(34(33(25-44)49-37)50-38(45)41-28-19-9-4-10-20-28)51-39(46)42-31-23-13-11-21-29(31)26-15-5-2-6-16-26/h2-24,33-37,44H,25H2,1H3,(H,41,45)(H,42,46)(H,43,47)/t33-,34-,35+,36+,37+/m1/s1	RKPTWSXVLUXDHF-DWCHZDDLSA-N	C40H37N3O9				lincs	LSM-36678;	;formula	C40H37N3O9
chebi:113717				3-cyclohexyl-1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		QXYCJPXUIIEYFH-PKIAKLFDSA-N	C34H43N5O5	InChI=1S/C34H43N5O5/c1-22-19-39(23(2)21-40)32(41)28-18-26(35-33(42)37-29-15-9-11-24-10-7-8-14-27(24)29)16-17-30(28)44-31(22)20-38(3)34(43)36-25-12-5-4-6-13-25/h7-11,14-18,22-23,25,31,40H,4-6,12-13,19-21H2,1-3H3,(H,36,43)(H2,35,37,42)/t22-,23-,31+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)C(=O)NC5CCCCC5)[C@H](C)CO	601.737				lincs	LSM-25149;	;formula	C34H43N5O5
chebi:90909				deoxyviolaceinic acid		C21H15N3O3	InChI=1S/C21H15N3O3/c25-20-18(12-6-2-4-8-16(12)24-20)13-9-17(23-19(13)21(26)27)14-10-22-15-7-3-1-5-11(14)15/h1-10,22-25H,(H,26,27)	OC=1NC=2C(C1C=3C=C(NC3C(=O)O)C=4C=5C(NC4)=CC=CC5)=CC=CC2	YNGCGCMGWQFYIK-UHFFFAOYSA-N	357.363	3-(2-hydroxy-1H-indol-3-yl)-5-(1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid		chebi:26454	chebi:25384		pmid	21779844;	;formula	C21H15N3O3;	;metacyc	CPD-14323
chebi:48448				2-fluoro-N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide		C16H18FNO3	291.31746	2-fluoro-N-[3-hydroxy-2-(7-methoxy-1-naphtyl)propyl]acetamide	InChI=1S/C16H18FNO3/c1-21-13-6-5-11-3-2-4-14(15(11)7-13)12(10-19)9-18-16(20)8-17/h2-7,12,19H,8-10H2,1H3,(H,18,20)	N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]-2-fluoroacetamide	2-fluoro-N-[3-hydroxy-2-(7-methoxynaphthalen-1-yl)propyl]acetamide	UABQHOOBSITMAZ-UHFFFAOYSA-N	COc1ccc2cccc(C(CO)CNC(=O)CF)c2c1		chebi:48851	chebi:48849		patent	EP1873139;	;formula	C16H18FNO3
chebi:62456				cucurbitadienol		(1S,4S)-9beta,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,24-dien-1-ol	cucurbitadienol	(1S,4S,9beta)-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,24-dien-1-ol	WSPRAEIJBDUDRX-FBJXRMALSA-N	[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)CCC=C(C)C	10alpha-cucurbita-5,24-diene-3beta-ol	cucurbita-5,24-dien-3-ol	InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3/t21-,22-,24-,25-,26+,28+,29-,30+/m1/s1	C30H50O	426.71740				reaxys	4552313;	;formula	C30H50O;	;metacyc	CPD-11541
chebi:130720				1-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		440.536	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)C)[C@@H](C)CO	CUCZIJHOBJDKMN-HYFFOGBASA-N	InChI=1S/C24H32N4O4/c1-16-13-28(17(2)15-29)23(30)20-12-19(10-11-21(20)32-22(16)14-27(3)4)26-24(31)25-18-8-6-5-7-9-18/h5-12,16-17,22,29H,13-15H2,1-4H3,(H2,25,26,31)/t16-,17+,22-/m1/s1	C24H32N4O4				lincs	LSM-42269;	;formula	C24H32N4O4
chebi:27845		chebi:23593	chebi:4362		dehydrodolichyl diphosphate		Dehydrodolichol diphosphate	ditrans,polycis-polyprenyl diphosphate	C10H20O7P2(C5H8)n	dehydrodolichol diphosphate	Dehydrodolichyl diphosphate	dehydrodolichyl diphosphate		chebi:23875		kegg	C05859;	;formula	C10H20O7P2(C5H8)n
chebi:123525				N-[(2S,3R,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-pyridinecarboxamide		389.489	C1CCC(CC1)CNC(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=CC=NC=C3	C21H31N3O4	InChI=1S/C21H31N3O4/c25-14-19-18(24-21(27)16-8-10-22-11-9-16)7-6-17(28-19)12-20(26)23-13-15-4-2-1-3-5-15/h8-11,15,17-19,25H,1-7,12-14H2,(H,23,26)(H,24,27)/t17-,18+,19+/m0/s1	BHIMCRWNSGTPOE-IPMKNSEASA-N				lincs	LSM-34967;	;formula	C21H31N3O4
chebi:108956				5-[(2-fluorophenyl)methyl]-6,11-dioxo-3-benzo[b][1,4]benzothiazepinecarboxylic acid		C1=CC=C(C(=C1)CN2C3=C(C=CC(=C3)C(=O)O)S(=O)C4=CC=CC=C4C2=O)F	395.405	PLLOPZCELZQFPM-UHFFFAOYSA-N	C21H14FNO4S	InChI=1S/C21H14FNO4S/c22-16-7-3-1-5-14(16)12-23-17-11-13(21(25)26)9-10-19(17)28(27)18-8-4-2-6-15(18)20(23)24/h1-11H,12H2,(H,25,26)				lincs	LSM-20354;	;formula	C21H14FNO4S
chebi:37944				polysaccharide sulfate		polysaccharide sulfates		chebi:35724		formula	
chebi:103162				N-[(5S,6R,9R)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		515.593	MHGGQJRIOQBKBK-UYPAYLBCSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=C(C=CC(=C4)F)F	InChI=1S/C28H35F2N3O4/c1-17-13-33(14-20-11-21(29)7-10-24(20)30)18(2)16-37-25-12-22(31-27(34)19-5-6-19)8-9-23(25)28(35)32(3)15-26(17)36-4/h7-12,17-19,26H,5-6,13-16H2,1-4H3,(H,31,34)/t17-,18-,26-/m1/s1	C28H35F2N3O4		chebi:24995		lincs	LSM-14507;	;formula	C28H35F2N3O4
chebi:34279				2-Hydroxy-3,5-dichlorobiphenyl		3,5-Dichloro-2-hydroxybiphenyl	AFXPPGXJWHJULD-UHFFFAOYSA-N	239.098	C12H8Cl2O	2,4-Dichloro-6-phenylphenol	Oc1c(Cl)cc(Cl)cc1-c1ccccc1	InChI=1S/C12H8Cl2O/c13-9-6-10(12(15)11(14)7-9)8-4-2-1-3-5-8/h1-7,15H	2-Hydroxy-3,5-dichlorobiphenyl		chebi:23697		cas	5335-24-0;	;kegg	C14370;	;formula	C12H8Cl2O
chebi:6602				lycoxanthin		C40H56O	CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CO	psi,psi-caroten-1-ol	Lycoxanthin	552.87204	InChI=1S/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,34-19+,35-20+,36-24+,37-25+,38-26+,39-29+,40-31+	IFTRFNLCKUZSNG-SFEKFZNLSA-N				beilstein	1730300;	;kegg	C08603;	;formula	C40H56O;	;cas	19891-74-8;	;agr	IND89063819;	;patent	US2007238793	CN101828699;	;lipid_maps_instance	LMPR01070276;	;pmid	5099105	5112443;	;knapsack	C00003778;	;reaxys	1730300
chebi:112790				4-hydroxybenzoic acid [2-[1-(2-fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester		C21H18FNO4	367.371	InChI=1S/C21H18FNO4/c1-13-11-17(14(2)23(13)19-6-4-3-5-18(19)22)20(25)12-27-21(26)15-7-9-16(24)10-8-15/h3-11,24H,12H2,1-2H3	KAYGDFANXAFOFY-UHFFFAOYSA-N	CC1=CC(=C(N1C2=CC=CC=C2F)C)C(=O)COC(=O)C3=CC=C(C=C3)O				lincs	LSM-24200;	;formula	C21H18FNO4
chebi:128044				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		559.654	C32H37N3O6	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	InChI=1S/C32H37N3O6/c1-21-16-35(22(2)19-36)32(38)26-15-25(33-31(37)14-23-7-5-4-6-8-23)10-12-27(26)41-30(21)18-34(3)17-24-9-11-28-29(13-24)40-20-39-28/h4-13,15,21-22,30,36H,14,16-20H2,1-3H3,(H,33,37)/t21-,22-,30-/m0/s1	PGWILGQCTOMTBZ-PWWNZBMUSA-N		chebi:22160		lincs	LSM-39600;	;formula	C32H37N3O6
chebi:68510				lysophosphatidylserine		257.13510	C6H12NO8PR2	N[C@@H](COP(O)(=O)OC[C@@H](CO[*])O[*])C(O)=O	monoacylglycerophosphoserine		chebi:52565		formula	C6H12NO8PR2
chebi:83677				12-PAHSA(1-)		CCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC([O-])=O	12-(palmitoyloxy)octadecanoate	537.87800	InChI=1S/C34H66O4/c1-3-5-7-9-10-11-12-13-14-15-20-23-27-31-34(37)38-32(28-24-8-6-4-2)29-25-21-18-16-17-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)/p-1	12-(hexadecanoyloxy)octadecanoate	12-(palmitoyloxy)stearate	XXHBLSWAKHZVLN-UHFFFAOYSA-M	hexadecanoyl-12-hydroxyoctadecanoate ester	C34H65O4	palmitoyl-12-hydroxystearate ester(1-)		chebi:57560		pmid	25303528;	;formula	C34H65O4
chebi:87076				5-(oxidoimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonate		C10H5NO5S	[O-]N=C1C(=O)C=Cc2cc(ccc12)S([O-])(=O)=O	5-(oxidoimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonate	InChI=1S/C10H7NO5S/c12-9-4-1-6-5-7(17(14,15)16)2-3-8(6)10(9)11-13/h1-5,13H,(H,14,15,16)/p-2	251.21600	ZPWHMYNAWBMHPK-UHFFFAOYSA-L		chebi:33554		formula	C10H5NO5S
chebi:1997				5,6-Dichloro-1,3-cyclohexadiene		C6H6Cl2	149.018	InChI=1S/C6H6Cl2/c7-5-3-1-2-4-6(5)8/h1-6H	5,6-Dichloro-1,3-cyclohexadiene	ClC1C=CC=CC1Cl	JUIXSAKXHQVSIM-UHFFFAOYSA-N				kegg	C11352;	;formula	C6H6Cl2
chebi:109851				2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]thio]-N-(4-methyl-2-thiazolyl)acetamide		SPJDZQSRXOBJIS-UHFFFAOYSA-N	376.456	C16H16N4O3S2	CC1=CSC(=N1)NC(=O)CSC2=NN=C(O2)CC3=CC=C(C=C3)OC	InChI=1S/C16H16N4O3S2/c1-10-8-24-15(17-10)18-13(21)9-25-16-20-19-14(23-16)7-11-3-5-12(22-2)6-4-11/h3-6,8H,7,9H2,1-2H3,(H,17,18,21)		chebi:51683		lincs	LSM-21279;	;formula	C16H16N4O3S2
chebi:118112				N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-2-(2-pyridinyl)acetamide		InChI=1S/C22H29N3O6S/c1-30-17-5-8-19(9-6-17)32(28,29)25-20-10-7-18(31-21(20)15-26)11-13-24-22(27)14-16-4-2-3-12-23-16/h2-6,8-9,12,18,20-21,25-26H,7,10-11,13-15H2,1H3,(H,24,27)/t18-,20-,21-/m0/s1	COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCNC(=O)CC3=CC=CC=N3	C22H29N3O6S	463.549	AOROBJTWHRZKJU-JBACZVJFSA-N				lincs	LSM-29561;	;formula	C22H29N3O6S
chebi:131313				1-[(3R,9S,10S)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		734.828	ZUCJYVPDHBVELS-GMNHBYEWSA-N	InChI=1S/C36H45F3N4O7S/c1-24-21-43(25(2)23-44)34(45)31-20-29(41-35(46)40-28-15-13-27(14-16-28)36(37,38)39)17-18-32(31)50-26(3)10-8-9-19-49-33(24)22-42(4)51(47,48)30-11-6-5-7-12-30/h5-7,11-18,20,24-26,33,44H,8-10,19,21-23H2,1-4H3,(H2,40,41,46)/t24-,25-,26+,33+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4	C36H45F3N4O7S		chebi:24995		lincs	LSM-38737;	;formula	C36H45F3N4O7S
chebi:3171				bremazocine		315.451	CC[C@]12CCN(CC3(O)CC3)[C@H](Cc3ccc(O)cc13)C2(C)C	C20H29NO2	Bremazocine	InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3/t17-,20+/m1/s1	ZDXGFIXMPOUDFF-XLIONFOSSA-N				cas	75684-07-0;	;kegg	C11791;	;formula	C20H29NO2
chebi:32383		chebi:20727	chebi:12217		6-hydroxyhexanoate		C6H11O3	IWHLYPDWHHPVAA-UHFFFAOYSA-M	OCCCCCC([O-])=O	5-hydroxypentanecarboxylate	131.14974	6-hydroxyhexanoate	InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)/p-1		chebi:59558	chebi:76307		cas	1191-25-9;	;beilstein	3661830;	;pmid	6630146;	;formula	C6H11O3;	;um-bbd_compid	c0013
chebi:36323				oxyacanthan		oxyacanthan	MZSYZRMPLNZZJS-IHLOFXLRSA-N	[H][C@]12Cc3cccc(Oc4ccc(C[C@]5([H])NCCc6cccc(Oc7ccc(CCN1)c2c7)c56)cc4)c3	C32H30N2O2	474.59288	InChI=1S/C32H30N2O2/c1-3-22-17-26(5-1)35-25-10-7-21(8-11-25)18-30-32-24(14-16-34-30)4-2-6-31(32)36-27-12-9-23-13-15-33-29(19-22)28(23)20-27/h1-12,17,20,29-30,33-34H,13-16,18-19H2/t29-,30+/m1/s1				formula	C32H30N2O2
chebi:80774		chebi:132326		tauroursodeoxycholic acid		UR 906	2-{[(3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethane-1-sulfonic acid	Ursodeoxycholyltaurine	3alpha,7beta-dihydroxy-5beta-cholanoyltaurine	N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)taurine	499.706	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])C)[H])C	BHTRKEVKTKCXOH-LBSADWJPSA-N	2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl) amino)ethanesulfonic acid	InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1	2-[(3alpha,7beta-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid	C26H45NO6S	N-(3-alpha,7-beta-Dihydroxy-5-beta-cholan-24-oyl)-Taurine	TUDCA	Taurolite	N-ursodeoxycholoyltaurine				wikipedia	Tauroursodeoxycholic_acid;	;pdbechem	5D5;	;kegg	C16868;	;hmdb	HMDB00874;	;formula	C26H45NO6S;	;lipid_maps_instance	LMST05040015;	;cas	14605-22-2;	;metacyc	CPD-18799;	;reaxys	3228312;	;pmid	26988565	26922713	26907328	25664595	26759227	26282527	27154200	26427442	26541419	26499839	26748055	27124655	27106542	27219292	26765262
chebi:92135				6-(3-furanyl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine		C1=CSC(=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=COC=C4	307.371	JQTNPGCWKXTRTO-UHFFFAOYSA-N	InChI=1S/C17H13N3OS/c1-2-14(22-7-1)9-18-17-15-8-12(13-5-6-21-10-13)3-4-16(15)19-11-20-17/h1-8,10-11H,9H2,(H,18,19,20)	C17H13N3OS				lincs	LSM-2150;	;formula	C17H13N3OS
chebi:27812		chebi:22076	chebi:9067		Se-methyl-L-selenocysteine		L-methylselenocysteine	(2R)-2-amino-3-methylselanylpropanoic acid	Se-methylselenocysteine	Se-Methyl-selenocysteine	Se-methyl-seleno-L-cysteine	Methylselenocysteine	XDSSPSLGNGIIHP-VKHMYHEASA-N	InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1	C4H9NO2Se	Selenium-methylselenocystine	182.08000	C[Se]C[C@H](N)C(O)=O	Selenium methyl cysteine	methyl-L-selenocysteine	Selenohomocysteine	Se-Methyl-L-selenocysteine	Selenomethylselenocysteine		chebi:9068	chebi:83822		cas	26046-90-2	2574-71-2;	;beilstein	2636762;	;kegg	C05689;	;formula	C4H9NO2Se
chebi:127033				(8S,9R,10R)-9-[4-(1-cyclopentenyl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		C28H35N3O3	461.597	COC1=CC=C(C=C1)NC(=O)N2CCCCN3[C@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CCCC5	MIUSDJBPCCVFPT-KWXIBIRDSA-N	InChI=1S/C28H35N3O3/c1-34-24-14-12-23(13-15-24)29-28(33)30-16-4-5-17-31-25(18-30)27(26(31)19-32)22-10-8-21(9-11-22)20-6-2-3-7-20/h6,8-15,25-27,32H,2-5,7,16-19H2,1H3,(H,29,33)/t25-,26+,27-/m1/s1				lincs	LSM-38596;	;formula	C28H35N3O3
chebi:4901				Ethylketocyclazocine		299.408	InChI=1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/t12?,17-,19+/m0/s1	Ethylketocyclazocine	SEJUQQOPVAUETF-SCTOPSOGSA-N	CC[C@@]12CCN(CC3CC3)[C@@H](C1C)C(=O)c1ccc(O)cc21	C19H25NO2				cas	36292-66-7;	;kegg	C11795;	;formula	C19H25NO2
chebi:356010				5-aminopentanoic acid zwitterion		JJMDCOVWQOJGCB-UHFFFAOYSA-N	C5H11NO2	5-azaniumylpentanoate	5-ammoniopentanoate	InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)	5-aminopentanoate	[NH3+]CCCCC([O-])=O	117.14630				gmelin	1042689;	;formula	C5H11NO2
chebi:109478				2-amino-5-ethyl-4-(2-furanyl)-6-propyl-3-pyridinecarbonitrile		IIGDYRITGCHENR-UHFFFAOYSA-N	255.316	C15H17N3O	InChI=1S/C15H17N3O/c1-3-6-12-10(4-2)14(13-7-5-8-19-13)11(9-16)15(17)18-12/h5,7-8H,3-4,6H2,1-2H3,(H2,17,18)	CCCC1=C(C(=C(C(=N1)N)C#N)C2=CC=CO2)CC		chebi:18379		lincs	LSM-20876;	;formula	C15H17N3O
chebi:16984		chebi:21611	chebi:12467	chebi:7204		N-acetylimidazole		C5H6N2O	Acetylimidazole	1-acetyl-1H-imidazole	InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3	CC(=O)n1ccnc1	1-Acetylimidazole	VIHYIVKEECZGOU-UHFFFAOYSA-N	110.11402	N-Acetylimidazole				cas	2466-76-4;	;kegg	C02560;	;formula	C5H6N2O
chebi:92927				4-morpholinyl-(3,4,5-trimethoxyphenyl)methanone		InChI=1S/C14H19NO5/c1-17-11-8-10(9-12(18-2)13(11)19-3)14(16)15-4-6-20-7-5-15/h8-9H,4-7H2,1-3H3	XWVOEFLBOSSYGM-UHFFFAOYSA-N	COC1=CC(=CC(=C1OC)OC)C(=O)N2CCOCC2	C14H19NO5	281.305				lincs	LSM-3176;	;formula	C14H19NO5
chebi:49216				cis-alpha-himachalene		rel-(4aR,9aS)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene	C15H24	rel-(4aR,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene		chebi:49214		formula	C15H24
chebi:97297				2-[(3S,6aR,8R,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-thiazol-2-yl)acetamide		LPUMVFGYOYFXDR-QCNOEVLYSA-N	C14H21N3O4S	InChI=1S/C14H21N3O4S/c18-9-6-16-11-2-1-10(21-12(11)8-20-7-9)5-13(19)17-14-15-3-4-22-14/h3-4,9-12,16,18H,1-2,5-8H2,(H,15,17,19)/t9-,10+,11+,12-/m0/s1	C1C[C@@H]2[C@H](COC[C@H](CN2)O)O[C@H]1CC(=O)NC3=NC=CS3	327.401				lincs	LSM-8676;	;formula	C14H21N3O4S
chebi:101957				(2R,3S,4S)-2-cyano-4-(hydroxymethyl)-N-(2-methoxyphenyl)-3-phenyl-1-azetidinecarboxamide		337.373	COC1=CC=CC=C1NC(=O)N2[C@@H]([C@H]([C@@H]2C#N)C3=CC=CC=C3)CO	MOIIHOSYSQGYMW-JZXOWHBKSA-N	InChI=1S/C19H19N3O3/c1-25-17-10-6-5-9-14(17)21-19(24)22-15(11-20)18(16(22)12-23)13-7-3-2-4-8-13/h2-10,15-16,18,23H,12H2,1H3,(H,21,24)/t15-,16+,18-/m0/s1	C19H19N3O3				lincs	LSM-13318;	;formula	C19H19N3O3
chebi:125434				3-(1H-benzimidazol-2-ylthio)-5,5-dimethyl-3-(1-oxopropyl)-2-oxolanone		C16H18N2O3S	CCC(=O)C1(CC(OC1=O)(C)C)SC2=NC3=CC=CC=C3N2	InChI=1S/C16H18N2O3S/c1-4-12(19)16(9-15(2,3)21-13(16)20)22-14-17-10-7-5-6-8-11(10)18-14/h5-8H,4,9H2,1-3H3,(H,17,18)	318.392	QBYZXABEUVABIV-UHFFFAOYSA-N				lincs	LSM-36925;	;formula	C16H18N2O3S
chebi:93266				3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoyl]-2-thiophenecarboxylic acid methyl ester		InChI=1S/C15H11F6NO5S2/c1-27-12(23)11-10(6-7-28-11)29(25,26)22-9-4-2-8(3-5-9)13(24,14(16,17)18)15(19,20)21/h2-7,22,24H,1H3	C15H11F6NO5S2	ZGZXYXCRZXDIOI-UHFFFAOYSA-N	463.375	COC(=O)C1=C(C=CS1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O		chebi:35358		lincs	LSM-3613;	;formula	C15H11F6NO5S2
chebi:109105				N-(2,3-dihydro-1H-inden-5-yl)-5-methyl-2-pyrazinecarboxamide		KSUSJKBOMCJPCS-UHFFFAOYSA-N	253.300	CC1=NC=C(N=C1)C(=O)NC2=CC3=C(CCC3)C=C2	InChI=1S/C15H15N3O/c1-10-8-17-14(9-16-10)15(19)18-13-6-5-11-3-2-4-12(11)7-13/h5-9H,2-4H2,1H3,(H,18,19)	C15H15N3O				lincs	LSM-20503;	;formula	C15H15N3O
chebi:131440				phosphatidylcholine 42:7		PC 42:7	phosphatidylcholine(42:7)	860.1935	[C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*	PC(42:7)	C50H86NO8P		chebi:57643		pmid	25502724;	;formula	C50H86NO8P
chebi:68322				(E,Z)-bastadin 19		1019.12000	O\\N=C1\\Cc2cc(Br)c(Oc3cc(C\\C(C(=O)NCCc4cc(Br)c(O)c(Oc5ccc(CCNC1=O)cc5Br)c4)=N/O)cc(Br)c3O)c(Br)c2	InChI=1S/C34H27Br5N4O8/c35-20-7-16-1-2-27(20)50-28-14-17(8-21(36)30(28)44)4-6-41-34(47)26(43-49)13-19-9-22(37)31(45)29(15-19)51-32-23(38)10-18(11-24(32)39)12-25(42-48)33(46)40-5-3-16/h1-2,7-11,14-15,44-45,48-49H,3-6,12-13H2,(H,40,46)(H,41,47)/b42-25-,43-26+	(12E,25Z)-5,16,21,32,36-pentabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2(20,23).1(3,7).1(14,18)]octatriaconta-1(32),3(38),4,6,14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione	AHBBQQLIUBAPCY-HQTCRMEMSA-N	C34H27Br5N4O8		chebi:24983	chebi:24995	chebi:37407		reaxys	20352968;	;formula	C34H27Br5N4O8;	;pmid	21214221
chebi:38072				methometon		C12H23N5O3	InChI=1S/C12H23N5O3/c1-18-8-4-6-13-10-15-11(14-7-5-9-19-2)17-12(16-10)20-3/h4-9H2,1-3H3,(H2,13,14,15,16,17)	6-methoxy-N,N'-bis(3-methoxypropyl)-1,3,5-triazine-2,4-diamine	FWJLFUVWQAXWLE-UHFFFAOYSA-N	COCCCNc1nc(NCCCOC)nc(OC)n1	285.34292		chebi:38177		cas	1771-07-9;	;beilstein	619769;	;formula	C12H23N5O3
chebi:97236				2-[(2R,3R,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide		C21H22Cl2N2O5S	C1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	485.383	LRDWIZFOJOHHOT-YSGRDPCXSA-N	InChI=1S/C21H22Cl2N2O5S/c22-17-8-6-14(10-18(17)23)12-24-21(27)11-15-7-9-19(20(13-26)30-15)25-31(28,29)16-4-2-1-3-5-16/h1-10,15,19-20,25-26H,11-13H2,(H,24,27)/t15-,19-,20+/m1/s1		chebi:35358		lincs	LSM-8615;	;formula	C21H22Cl2N2O5S
chebi:131451				cyanidin 3-O-\{6-O-[(Z)-4-coumaroyl]-beta-D-glucoside\}		C(OC(/C=C\\C1=CC=C(C=C1)O)=O)[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O2)OC=3C(C4=CC(=C(O)C=C4)O)=[O+]C5=C(C3)C(=CC(O)=C5)O	QAOBEOXFSUJDJL-SHPGVJHPSA-O	595.529	InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/p+1/t24-,26-,27+,28-,30-/m1/s1	cyanidin 3-O-(6-O-cis-4-coumaroyl-beta-D-glucoside)	cyanidin 3-O-(6-O-(Z)-p-coumaroyl-beta-D-glucoside)	C30H27O13	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyran-1-ium-3-yl 6-O-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside	cyanidin 3-O-(6-O-cis-p-coumaroyl-beta-D-glucoside)		chebi:22798	chebi:36087		reaxys	11250457;	;formula	C30H27O13;	;pmid	23759170	20826702
chebi:116971				2-[[(4-methyl-1-piperazinyl)-sulfanylidenemethyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester		C16H21N3O4S	InChI=1S/C16H21N3O4S/c1-18-6-8-19(9-7-18)16(24)17-13-10-11(14(20)22-2)4-5-12(13)15(21)23-3/h4-5,10H,6-9H2,1-3H3,(H,17,24)	351.422	CN1CCN(CC1)C(=S)NC2=C(C=CC(=C2)C(=O)OC)C(=O)OC	MJOUQLXHYGATDU-UHFFFAOYSA-N		chebi:35484		lincs	LSM-28419;	;formula	C16H21N3O4S
chebi:65431				ardisiphenol B		6-(8'Z-pentadecenyl)-1,2,4-trihydroxybenzene-1-O-acetate	376.52950	C23H36O4	2,4-dihydroxy-6-[(8Z)-pentadec-8-en-1-yl]phenyl acetate	QIOIOJNMBXOYMA-HJWRWDBZSA-N	CCCCCC\\C=C/CCCCCCCc1cc(O)cc(O)c1OC(C)=O	InChI=1S/C23H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(25)18-22(26)23(20)27-19(2)24/h8-9,17-18,25-26H,3-7,10-16H2,1-2H3/b9-8-		chebi:47622		reaxys	9091374;	;formula	C23H36O4;	;pmid	11767097	12419914
chebi:25468				naphthaldehydes				chebi:33855		formula	
chebi:46570		chebi:46569	chebi:12800		cis-zeatin		219.24332	cis-zeatin	(2Z)-2-methyl-4-(9H-purin-6-ylamino)-2-buten-1-ol	(Z)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol	InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2-	C\\C(CO)=C\\CNc1ncnc2[nH]cnc12	UZKQTCBAMSWPJD-UQCOIBPSSA-N	C10H13N5O	(2Z)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol		chebi:15333		pdbechem	ZEA	ZEZ;	;kegg	C15545;	;hmdb	HMDB12204;	;formula	C10H13N5O	219.24332;	;beilstein	1217242;	;reaxys	1217242;	;knapsack	C00007325;	;metacyc	CPD-4441
chebi:10437				beta-Peltatin A methyl ether		InChI=1S/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3/t12-,18+,19-/m0/s1	428.433	beta-Peltatin A methyl ether	BFKORKXLSJUYSS-RQUSPXKASA-N	C23H24O8	COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@H](COC2=O)Cc2c1cc1OCOc1c2OC		chebi:25000		cas	23978-65-6;	;kegg	C10730;	;knapsack	C00002616;	;formula	C23H24O8
chebi:87675				methylene green		3,7-bis(dimethylamino)-4-nitrophenothiazin-5-ium chloride	InChI=1S/C16H17N4O2S.ClH/c1-18(2)10-5-6-11-14(9-10)23-16-12(17-11)7-8-13(19(3)4)15(16)20(21)22;/h5-9H,1-4H3;1H/q+1;/p-1	YYGBVRCTHASBKD-UHFFFAOYSA-M	[Cl-].C12=[S+]C=3C(N=C1C=CC(=C2)N(C)C)=CC=C(C3[N+]([O-])=O)N(C)C	C16H17ClN4O2S	C.I. Basic Green 5	364.851	basic green 5	C.I. 52020				cas	2679-01-8;	;pmid	24477862	26018044	23261728	25734688	25892686;	;formula	C16H17ClN4O2S;	;reaxys	3898566
chebi:126739				LSM-38302		GZBXCCCGVZBCNA-ZSXHRAQDSA-N	InChI=1S/C23H31N3O5/c1-15-13-26(3)23(28)18-7-5-6-16(12-24)21(18)30-14-20-19(29-4)9-8-17(31-20)10-11-25(2)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17+,19+,20-/m0/s1	C23H31N3O5	429.510	C[C@H]1CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C		chebi:24995		lincs	LSM-38302;	;formula	C23H31N3O5
chebi:131537				N-tetracosanoyl-14-methylhexadecasphinganine		Cer (d17:0;3/24:0)	638.104	InChI=1S/C41H83NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-41(45)42-39(37-43)40(44)35-32-29-26-24-23-25-28-31-34-38(3)5-2/h38-40,43-44H,4-37H2,1-3H3,(H,42,45)/t38?,39-,40+/m0/s1	C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)CO	N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]tetracosanamide	FFPCPCUQRSSBKV-SFHFHHNFSA-N	Cer 41:0;3	C41H83NO3		chebi:17761		formula	C41H83NO3
chebi:27717		chebi:14304	chebi:5341	chebi:24235		gibberellin A1		GA1	2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid	JLJLRLWOEMWYQK-OBDJNFEBSA-N	Gibberellin A1	Gibberellin 1	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O	(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid	InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1	348.39030	C19H24O6		chebi:20858	chebi:25000	chebi:38305		kegg	C00859;	;formula	C19H24O6;	;lipid_maps_instance	LMPR0104170001;	;cas	545-97-1;	;reaxys	96530;	;pmid	24100624	24281950;	;knapsack	C00000001;	;metacyc	CPD1F-139
chebi:23470				cyclohexadienol		cyclohexadienols		chebi:15734	chebi:37613		
chebi:9921				valerenic acid		234.33400	(-)-valerenic acid	(2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid	C15H22O2	(2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid	InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1	FEBNTWHYQKGEIQ-SUKRRCERSA-N	[H][C@]12CCC(C)=C1[C@@H](CC[C@H]2C)\\C=C(/C)C(O)=O		chebi:25384		wikipedia	Valerenic_acid;	;kegg	C09743;	;formula	C15H22O2;	;cas	3569-10-6;	;patent	US2012022283;	;pmid	20235267	19156843	18164718	18704879	11817170	22923195	20878691	21154200	22944521	17340394	21641881	20042323	21894886	18095218	22411722	21584239	19178294	18602406	22776156;	;knapsack	C00003197;	;reaxys	3138020
chebi:103360				N-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		InChI=1S/C36H45N3O6/c1-25-22-39(26(2)24-40)36(43)31-21-30(37-34(41)28-14-7-5-8-15-28)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-38(4)35(42)29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,40H,11-13,20,22-24H2,1-4H3,(H,37,41)/t25-,26-,27-,33-/m0/s1	C36H45N3O6	615.760	ZQNJSJYLLBSSCW-KIAQLKRMSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4		chebi:24995		lincs	LSM-14704;	;formula	C36H45N3O6
chebi:15619		chebi:225	chebi:10897		(3Z)-phytochromobilin		(3Z)-8,12-bis(2-carboxyethyl)-18-ethenyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobiline-1,19(21H,24H)-dione	C33H36N4O6	InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,34H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,29-15-	(3Z)-Phytochromobilin	584.66210	C\\C=C1C(C)C(=O)NC\\1=C/C1=N/C(=C\\c2[nH]c(\\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC(O)=O)/C(CCC(O)=O)=C1C	SNHIGJASYQUMKZ-IUYWKFSDSA-N		chebi:26116		kegg	C05913;	;formula	C33H36N4O6
chebi:94001				2-(2,4-dichlorophenoxy)-N-(4-methyl-2-nitrophenyl)acetamide		LKJBIEDLNAMERY-UHFFFAOYSA-N	CC1=CC(=C(C=C1)NC(=O)COC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]	355.173	InChI=1S/C15H12Cl2N2O4/c1-9-2-4-12(13(6-9)19(21)22)18-15(20)8-23-14-5-3-10(16)7-11(14)17/h2-7H,8H2,1H3,(H,18,20)	C15H12Cl2N2O4				lincs	LSM-4588;	;formula	C15H12Cl2N2O4
chebi:2244				7,3'-dihydroxy-4'-methoxy-8-methylflavan		286.32240	COc1ccc(cc1O)[C@@H]1CCc2ccc(O)c(C)c2O1	InChI=1S/C17H18O4/c1-10-13(18)6-3-11-4-7-15(21-17(10)11)12-5-8-16(20-2)14(19)9-12/h3,5-6,8-9,15,18-19H,4,7H2,1-2H3/t15-/m0/s1	XVHKLOFEZNFSRF-HNNXBMFYSA-N	(2S)-2-(3-hydroxy-4-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1-benzopyran-7-ol	C17H18O4		chebi:72585		kegg	C09646;	;formula	C17H18O4;	;lipid_maps_instance	LMPK12020239;	;cas	87733-81-1;	;reaxys	5575798;	;knapsack	C00000952
chebi:3869				Convoline		COc1ccc(cc1OC)C(=O)O[C@H]1CC2CCC(C1)N2O	InChI=1S/C16H21NO5/c1-20-14-6-3-10(7-15(14)21-2)16(18)22-13-8-11-4-5-12(9-13)17(11)19/h3,6-7,11-13,19H,4-5,8-9H2,1-2H3	QKXIPWXFQDIWOM-UHFFFAOYSA-N	Convoline	307.342	C16H21NO5		chebi:25238		cas	89783-61-9;	;kegg	C10855;	;knapsack	C00002288;	;formula	C16H21NO5
chebi:130511				[(1S)-1'-(cyclopentylmethyl)-7-methoxy-2-methylsulfonyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		461.619	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)CC5CCCC5)S(=O)(=O)C)CO	VICOEWBREXZATR-OAQYLSRUSA-N	C24H35N3O4S	InChI=1S/C24H35N3O4S/c1-31-18-7-8-19-20(13-18)25-23-21(15-28)27(32(2,29)30)16-24(22(19)23)9-11-26(12-10-24)14-17-5-3-4-6-17/h7-8,13,17,21,25,28H,3-6,9-12,14-16H2,1-2H3/t21-/m1/s1				lincs	LSM-42060;	;formula	C24H35N3O4S
chebi:50215				dihydrocarveol		1,6-Dihydrocarveol	2-methyl-5-(prop-1-en-2-yl)cyclohexanol	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3	6-Methyl-3-isopropenylcyclohexanol	5-isopropenyl-2-methylcyclohexanol	KRCZYMFUWVJCLI-UHFFFAOYSA-N	154.24932	C10H18O	CC1CCC(CC1O)C(C)=C	Menth-8-en-2-ol	dihydrocarveol	2-Methyl-5-(1-methylethenyl)cyclohexanol	p-menth-8-en-2-ol	2-methyl-5-isopropenylcyclohexanol		chebi:35681		beilstein	2205768;	;kegg	C18017;	;formula	C10H18O;	;cas	619-01-2;	;reaxys	2205768;	;pmid	24488719	18640187;	;metacyc	Dihydrocarveols
chebi:92119				2-methyl-5-(4-methylanilino)-1,3-benzothiazole-4,7-dione		HFPLHASLIOXVGS-UHFFFAOYSA-N	C15H12N2O2S	CC1=CC=C(C=C1)NC2=CC(=O)C3=C(C2=O)N=C(S3)C	284.335	InChI=1S/C15H12N2O2S/c1-8-3-5-10(6-4-8)17-11-7-12(18)15-13(14(11)19)16-9(2)20-15/h3-7,17H,1-2H3				lincs	LSM-2121;	;formula	C15H12N2O2S
chebi:37779				cimicifoetiside A		(23R,24S)-15alpha,25-dihydroxy-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostan-3beta-yl 2-O-acetyl-alpha-L-arabinopyranoside	662.85042	[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7OC(C)=O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2	IGLQSEIGKREACI-VYWUFNEXSA-N	C37H58O10	InChI=1S/C37H58O10/c1-18-15-21-28(32(5,6)42)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(45-29-26(44-19(2)38)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)41/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1	cimigenol 3-O-(2-O-acetyl-alpha-L-arabinopyranoside)		chebi:37781		formula	C37H58O10
chebi:122733				4-methoxy-N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C	C26H35N3O5	InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-12-9-20(13-22(23)26(31)29(4)15-24(17)33-6)27-25(30)19-7-10-21(32-5)11-8-19/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18+,24-/m0/s1	NCKJLHVNZDVZFX-RHGYRFJNSA-N	469.574		chebi:24995		lincs	LSM-34176;	;formula	C26H35N3O5
chebi:5989				isobutrin		XOTWNDIAAITUKR-KUUXHJTOSA-N	InChI=1S/C27H32O15/c28-9-18-20(33)22(35)24(37)26(41-18)39-12-3-4-13(16(32)8-12)14(30)5-1-11-2-6-15(31)17(7-11)40-27-25(38)23(36)21(34)19(10-29)42-27/h1-8,18-29,31-38H,9-10H2/b5-1+/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1	596.53400	5-{(1E)-3-[4-(beta-D-glucopyranosyloxy)-2-hydroxyphenyl]-3-oxoprop-1-en-1-yl}-2-hydroxyphenyl beta-D-glucopyranoside	OC[C@H]1O[C@@H](Oc2ccc(C(=O)\\C=C\\c3ccc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	3,4'-bis-beta-D-glucopyranosyloxy-4,2'-dihydroxy-transchalcone	C27H32O15		chebi:23086	chebi:22798		kegg	C08649;	;formula	C27H32O15;	;lipid_maps_instance	LMPK12120020;	;cas	536-01-6;	;reaxys	101892;	;knapsack	C00002382;	;pmid	23680157	3725938	21608995
chebi:102166		chebi:9560		thiopental		Thiopentobarbituric acid	CCCC(C)C1(CC)C(=O)NC(=S)NC1=O	5-Ethyl-5-(1-methyl-butyl)-2-thioxo-dihydro-pyrimidine-4,6-dione	5-ethyl-5-(pentan-2-yl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione	Thiopentone	IUJDSEJGGMCXSG-UHFFFAOYSA-N	2-Thio-5-ethyl-5-sec-pentylbarbituric acid	C11H18N2O2S	InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)	Thiopental	Pentothiobarbital	Thiopentobarbitone	Thiopentobarbital	242.33800	Penthiobarbital	(+-)-thiopental				beilstein	209361;	;kegg	C07521;	;formula	242.33800	C11H18N2O2S;	;cas	76-75-5;	;drugbank	DB00599;	;pmid	6864729	23422796	15857133	3654008	16166909	16897573	2215478	23305916	9171876	23644730	20488867	23542731	10666006	23490495	18484074	9699097	10841799	23879844;	;reaxys	209361
chebi:119895				5-hydroxy-1,2-dimethyl-4,6-dinitro-3-indolecarboxylic acid ethyl ester		PBNUPOARCGPMPA-UHFFFAOYSA-N	InChI=1S/C13H13N3O7/c1-4-23-13(18)9-6(2)14(3)7-5-8(15(19)20)12(17)11(10(7)9)16(21)22/h5,17H,4H2,1-3H3	CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)[N+](=O)[O-])O)[N+](=O)[O-])C)C	C13H13N3O7	323.259		chebi:46867		lincs	LSM-31339;	;formula	C13H13N3O7
chebi:35108				triatomic nitrogen		N3				formula	N3
chebi:16614		chebi:8008	chebi:25908	chebi:14763		peptidyl(2-hydroxyglycine)		peptidyl(2-hydroxyglycine)	C3H4N2O3R2	Peptidyl(2-hydroxyglycine)				kegg	C03718;	;formula	C3H4N2O3R2
chebi:91230				2',2'-dihydroxy-2-oxospirilloxanthin		InChI=1S/C42H58O5/c1-33(21-15-23-35(3)25-17-27-37(5)29-30-39(43)40(7,8)46-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)31-32-42(44,45)41(9,10)47-12/h13-32,44-45H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,30-29+,32-31+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+	C42H58O5	PMHQKXGSEPQTLQ-MRPVJXBNSA-N	2',2'-dihydroxy-2-oxospirilloxanthin	642.908	(3E,3'E)-2',2'-dihydroxy-1,1'-dimethoxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-caroten-2-one	C(=C(/C=C/C(C(OC)(C)C)(O)O)\\C)\\C=C\\C(=C\\C=C\\C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C(C(OC)(C)C)=O)/C)/C)/C)\\C)\\C		chebi:35329	chebi:63734		metacyc	CPD-16864;	;formula	C42H58O5
chebi:67000				N-(eicosanoyl)-4-hydroxyeicosasphinganine		ULHTVNDKYCKBOY-HIERITDVSA-N	C40H81NO4	N-(icosanoyl)-4-hydroxyicosasphinganine	InChI=1S/C40H81NO4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-39(44)41-37(36-42)40(45)38(43)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h37-38,40,42-43,45H,3-36H2,1-2H3,(H,41,44)/t37-,38+,40-/m0/s1	PHC-B 20:0/20:0	N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]icosanamide	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC	N-(eicosanoyl)-4R-hydroxy-eicosasphinganine	640.07540	Cer(t20:0/20:0)	N-(icosanoyl)-C20-phytosphingosine	N-(eicosanoyl)-4-hydroxyeicosasphinganine	N-[(2S,3S,4R)-1,3,4-trihydroxyeicosan-2-yl]eicosanamide	N-(eicosanoyl)-C20-phytosphingosine		chebi:71985		formula	C40H81NO4;	;lipid_maps_instance	LMSP02030011
chebi:16070		chebi:18943	chebi:11176	chebi:550	chebi:40816		1,5-anhydro-D-glucitol		1,5-anhydro-D-sorbitol	164.15648	1,5-Anhydroglucitol	C6H12O5	InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1	1,5-ANHYDROSORBITOL	1,5-Anhydro-D-sorbitol	OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	1,5-anhydroglucitol	1,5-Anhydro-D-glucitol	MPCAJMNYNOGXPB-SLPGGIOYSA-N	1,5-anhydro-D-glucitol	(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol				wikipedia	1\,5-Anhydroglucitol;	;pdbechem	ASO;	;kegg	C07326;	;hmdb	HMDB02712;	;formula	C6H12O5;	;cas	154-58-5;	;pmid	18492944	15277408	19796288;	;reaxys	80736
chebi:102768				LSM-14114		C25H35N3O4	InChI=1S/C25H35N3O4/c1-26(2)25(31)22-19(15-29)21-14-28-20(8-7-18(24(28)30)17-5-3-4-6-17)23(22)27(21)13-16-9-11-32-12-10-16/h5,7-8,16,19,21-23,29H,3-4,6,9-15H2,1-2H3/t19-,21-,22+,23+/m0/s1	441.564	GAIIVBPAQZZTRV-KZKAQZJJSA-N	CN(C)C(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CCCC4)[C@H]1N2CC5CCOCC5)CO		chebi:46770		lincs	LSM-14114;	;formula	C25H35N3O4
chebi:121680				1-[4-(benzenesulfonyl)-1-piperazinyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)thio]ethanone		CCN1C(=NN=C1SCC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3)C4=CC=CS4	InChI=1S/C20H23N5O3S3/c1-2-25-19(17-9-6-14-29-17)21-22-20(25)30-15-18(26)23-10-12-24(13-11-23)31(27,28)16-7-4-3-5-8-16/h3-9,14H,2,10-13,15H2,1H3	477.627	KCJOEEKCOVYHCV-UHFFFAOYSA-N	C20H23N5O3S3		chebi:35358		lincs	LSM-33123;	;formula	C20H23N5O3S3
chebi:58527				D-ribosylnicotinate		1-(beta-D-ribofuranosyl)pyridinium-3-carboxylate	beta-D-ribosylnicotinate	255.22400	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O	InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/t7-,8-,9-,10-/m1/s1	PUEDDPCUCPRQNY-ZYUZMQFOSA-N	C11H13NO6				beilstein	4154357;	;formula	C11H13NO6
chebi:109407				5-bromo-N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-2-furancarboxamide		C18H17BrN2O3	389.243	InChI=1S/C18H17BrN2O3/c1-10-7-13-9-12(17(22)21-14(13)8-11(10)2)5-6-20-18(23)15-3-4-16(19)24-15/h3-4,7-9H,5-6H2,1-2H3,(H,20,23)(H,21,22)	CC1=C(C=C2C(=C1)C=C(C(=O)N2)CCNC(=O)C3=CC=C(O3)Br)C	RQMUJRQFJXFLLI-UHFFFAOYSA-N				lincs	LSM-20805;	;formula	C18H17BrN2O3
chebi:113555				N,N-dimethyl-1-[3-(1-methyl-3-indolyl)-1,2,4-oxadiazol-5-yl]methanamine		CN1C=C(C2=CC=CC=C21)C3=NOC(=N3)CN(C)C	C14H16N4O	InChI=1S/C14H16N4O/c1-17(2)9-13-15-14(16-19-13)11-8-18(3)12-7-5-4-6-10(11)12/h4-8H,9H2,1-3H3	256.304	QSJAUJMEJZCQQU-UHFFFAOYSA-N				lincs	LSM-24984;	;formula	C14H16N4O
chebi:92374				N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(1-methyl-3-indolyl)-2-oxoacetamide		InChI=1S/C18H21N3O2/c1-20-10-14(13-4-2-3-5-16(13)20)17(22)18(23)19-15-11-21-8-6-12(15)7-9-21/h2-5,10,12,15H,6-9,11H2,1H3,(H,19,23)/t15-/m0/s1	311.379	ZNAPADWWBWFMCQ-HNNXBMFYSA-N	C18H21N3O2	CN1C=C(C2=CC=CC=C21)C(=O)C(=O)N[C@H]3CN4CCC3CC4				lincs	LSM-2460;	;formula	C18H21N3O2
chebi:4537				difloxacin		difloxacino	NOCJXYPHIIZEHN-UHFFFAOYSA-N	C21H19F2N3O3	InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)	difloxacinum	C12=C(C(C(C(O)=O)=CN1C3=CC=C(C=C3)F)=O)C=C(F)C(=C2)N4CCN(CC4)C	6-fluoro-1-(4-fluorophenyl)-7-(4-methyl-1-piperazinyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid	difloxacine	399.391	6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid	difloxacin		chebi:25384		wikipedia	Difloxacin;	;kegg	C11234	D07828;	;formula	C21H19F2N3O3;	;cas	98106-17-3;	;patent	EP131839	US4730000;	;pmid	25229385	23742101	3800345	23962048	19751946	22751072;	;reaxys	5835542
chebi:105204				5-bromo-N-[2-(3-pyridinyl)-1,3-benzoxazol-5-yl]-2-furancarboxamide		384.184	LSFRGFNDMPLMAU-UHFFFAOYSA-N	InChI=1S/C17H10BrN3O3/c18-15-6-5-14(23-15)16(22)20-11-3-4-13-12(8-11)21-17(24-13)10-2-1-7-19-9-10/h1-9H,(H,20,22)	C17H10BrN3O3	C1=CC(=CN=C1)C2=NC3=C(O2)C=CC(=C3)NC(=O)C4=CC=C(O4)Br				lincs	LSM-16567;	;formula	C17H10BrN3O3
chebi:112903				(2R)-2-[[(2R,3R,4R)-2-amino-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-3-methyl-1-oxobutyl]amino]-2-[(2S,3R,4S,5S)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]acetic acid		InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m1/s1	495.441	C[C@@H]([C@H](C1=NC=C(C=C1)O)O)[C@H](C(=O)N[C@H]([C@H]2[C@@H]([C@@H]([C@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)N	C20H25N5O10	WWJFFVUVFNBJTN-MLOKMKBISA-N		chebi:16670		lincs	LSM-24313;	;formula	C20H25N5O10
chebi:128951				(1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(4-methylphenyl)sulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C29H29FN4O5S/c1-18-3-10-22(11-4-18)40(37,38)33-15-29(16-33)17-34(28(36)31-20-7-5-19(30)6-8-20)25(14-35)27-26(29)23-12-9-21(39-2)13-24(23)32-27/h3-13,25,32,35H,14-17H2,1-2H3,(H,31,36)/t25-/m0/s1	ONXWMFUGDMTSFO-VWLOTQADSA-N	564.630	CC1=CC=C(C=C1)S(=O)(=O)N2CC3(C2)CN([C@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)C(=O)NC6=CC=C(C=C6)F	C29H29FN4O5S				lincs	LSM-40503;	;formula	C29H29FN4O5S
chebi:103481				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		596.759	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24+,25-,30+/m1/s1	JZEVKSWSVNZKOH-ZXPXOXBPSA-N	C33H48N4O6	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14825;	;formula	C33H48N4O6
chebi:94618				(4R)-3-[oxo-[(2S)-5-oxo-2-pyrrolidinyl]methyl]-4-thiazolidinecarboxylic acid		244.269	UUTKICFRNVKFRG-WDSKDSINSA-N	C1CC(=O)N[C@@H]1C(=O)N2CSC[C@H]2C(=O)O	C9H12N2O4S	InChI=1S/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m0/s1		chebi:16670		lincs	LSM-5556;	;formula	C9H12N2O4S
chebi:80280				Defensin alpha-5				chebi:82761		kegg	C16058
chebi:8982				SC-57666		316.392	InChI=1S/C18H17FO2S/c1-22(20,21)16-11-7-14(8-12-16)18-4-2-3-17(18)13-5-9-15(19)10-6-13/h5-12H,2-4H2,1H3	C18H17FO2S	CS(=O)(=O)c1ccc(cc1)C1=C(CCC1)c1ccc(F)cc1	GJGZQTGPOKPFES-UHFFFAOYSA-N	SC-57666				kegg	C11706;	;formula	C18H17FO2S
chebi:122114				4-(1-oxopropylamino)benzoic acid (2-chlorophenyl)methyl ester		InChI=1S/C17H16ClNO3/c1-2-16(20)19-14-9-7-12(8-10-14)17(21)22-11-13-5-3-4-6-15(13)18/h3-10H,2,11H2,1H3,(H,19,20)	C17H16ClNO3	MKEXQWZOWQXPBG-UHFFFAOYSA-N	317.767	CCC(=O)NC1=CC=C(C=C1)C(=O)OCC2=CC=CC=C2Cl		chebi:48470		lincs	LSM-33557;	;formula	C17H16ClNO3
chebi:108747				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C24H29F3N4O4/c1-14-12-31(15(2)13-32)22(33)18-5-4-6-19(21(18)35-20(14)11-28-3)30-23(34)29-17-9-7-16(8-10-17)24(25,26)27/h4-10,14-15,20,28,32H,11-13H2,1-3H3,(H2,29,30,34)/t14-,15-,20-/m1/s1	C24H29F3N4O4	494.508	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CNC)[C@H](C)CO	KNPSDLIHJHZPLR-STXHMFSFSA-N				lincs	LSM-20146;	;formula	C24H29F3N4O4
chebi:92404				4-(benzenesulfonamido)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide		InChI=1S/C17H16N4O3S2/c1-2-15-19-20-17(25-15)18-16(22)12-8-10-13(11-9-12)21-26(23,24)14-6-4-3-5-7-14/h3-11,21H,2H2,1H3,(H,18,20,22)	C17H16N4O3S2	388.467	YMGXUJCEBOCIIT-UHFFFAOYSA-N	CCC1=NN=C(S1)NC(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=CC=C3		chebi:35358		lincs	LSM-2502;	;formula	C17H16N4O3S2
chebi:6097				Kadsurenone		InChI=1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+,21+/m1/s1	356.413	VDYACOATPFOZIO-UBWHGVKJSA-N	Kadsurenone	COc1ccc(cc1OC)[C@H]1OC2=CC(=O)C(CC=C)=C[C@]2(OC)[C@@H]1C	C21H24O5				cas	95851-37-9;	;kegg	C10638;	;knapsack	C00000719;	;formula	C21H24O5
chebi:95919				2-cyclopropyl-N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		DUJQZBWFZFXOJW-JXQFQVJHSA-N	InChI=1S/C27H35N3O4/c1-17-7-5-6-8-22(17)21-12-23-26(28-13-21)34-24(15-29(4)25(32)11-20-9-10-20)18(2)14-30(27(23)33)19(3)16-31/h5-8,12-13,18-20,24,31H,9-11,14-16H2,1-4H3/t18-,19-,24-/m0/s1	C27H35N3O4	465.586	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3C)O[C@H]1CN(C)C(=O)CC4CC4)[C@@H](C)CO				lincs	LSM-7298;	;formula	C27H35N3O4
chebi:127231				(1R)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-[2-(4-morpholinyl)-1-oxoethyl]-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C31H38FN5O5	InChI=1S/C31H38FN5O5/c1-34-25-17-23(41-2)6-7-24(25)28-29(34)26(19-38)37(27(39)18-35-12-14-42-15-13-35)20-31(28)8-10-36(11-9-31)30(40)33-22-5-3-4-21(32)16-22/h3-7,16-17,26,38H,8-15,18-20H2,1-2H3,(H,33,40)/t26-/m0/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)C(=O)NC5=CC(=CC=C5)F)C(=O)CN6CCOCC6)CO	ZPTMAJCPZVQQQA-SANMLTNESA-N	579.664				lincs	LSM-38791;	;formula	C31H38FN5O5
chebi:46186				2'-deoxy-2'-fluorouridine 3'-monophosphate		[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])c([H])c(=O)n([H])c2=O)[C@]([H])(F)[C@]1([H])OP(=O)(O[H])O[H]	2'-deoxy-2'-fluorouridine 3'-(dihydrogen phosphate)	C9H12FN2O8P	InChI=1S/C9H12FN2O8P/c10-6-7(20-21(16,17)18)4(3-13)19-8(6)12-2-1-5(14)11-9(12)15/h1-2,4,6-8,13H,3H2,(H,11,14,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1	326.17242	IFIXUMAFUNKIAA-XVFCMESISA-N	2'-FLUORO-2'-DEOXYURIDINE 3'-MONOPHOSPHATE		chebi:36994		pdbechem	UMF;	;formula	C9H12FN2O8P
chebi:60976				5,10-methylenetetrahydrofolate heptaglutamate		InChI=1S/C55H72N14O27/c56-55-66-44-43(46(80)67-55)69-23-68(22-26(69)21-57-44)25-3-1-24(2-4-25)45(79)65-34(54(95)96)11-19-41(76)63-32(52(91)92)9-17-39(74)61-30(50(87)88)7-15-37(72)59-28(48(83)84)5-13-35(70)58-27(47(81)82)6-14-36(71)60-29(49(85)86)8-16-38(73)62-31(51(89)90)10-18-40(75)64-33(53(93)94)12-20-42(77)78/h1-4,26-34H,5-23H2,(H,58,70)(H,59,72)(H,60,71)(H,61,74)(H,62,73)(H,63,76)(H,64,75)(H,65,79)(H,77,78)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H4,56,57,66,67,80)/t26-,27+,28+,29+,30+,31+,32+,33+,34+/m1/s1	1361.23780	N-(N-(N-(N-(N-(N-(N-(N-(4-(3-amino-1,2,5,6,6a,7-hexahydro-1-oxoimidazo(1,5-f)pteridin-8(9H)-yl)benzoyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-glutamic acid	C55H72N14O27	5,10-Mthfpg	[H][C@]12CNc3nc(N)[nH]c(=O)c3N1CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O	CUTQASCZIUZESA-RHVZFCAWSA-N	N-[4-(3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl)benzoyl]-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid	5,10-Methylenetetrahydrofolate polyglutamate		chebi:25676		cas	85917-14-2;	;formula	C55H72N14O27
chebi:103440				1-[(2S,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2-methoxyphenyl)urea		OLUPXTRBOWIZHH-YVWKXTFCSA-N	459.540	COC1=CC=CC=C1NC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCN3C=C(N=N3)C4(CCCC4)O	InChI=1S/C23H33N5O5/c1-32-19-7-3-2-6-17(19)24-22(30)25-18-9-8-16(33-20(18)15-29)10-13-28-14-21(26-27-28)23(31)11-4-5-12-23/h2-3,6-7,14,16,18,20,29,31H,4-5,8-13,15H2,1H3,(H2,24,25,30)/t16-,18-,20-/m1/s1	C23H33N5O5				lincs	LSM-14784;	;formula	C23H33N5O5
chebi:102025				(2R,3S,4R)-1-(4,5-dimethyl-2-thiazolyl)-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		C16H17N3OS	299.392	CC1=C(SC(=N1)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=CC=C3)CO)C	AVGQIEGBBUBHIP-KKUMJFAQSA-N	InChI=1S/C16H17N3OS/c1-10-11(2)21-16(18-10)19-13(8-17)15(14(19)9-20)12-6-4-3-5-7-12/h3-7,13-15,20H,9H2,1-2H3/t13-,14-,15-/m0/s1				lincs	LSM-13386;	;formula	C16H17N3OS
chebi:88832				Trifluoromethyl-bismethyl ketone		140.104	InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3	C5H7F3O	CC(C)C(C(F)(F)F)=O	1,1,1-trifluoro-3-methylbutan-2-one	NLCCAFQWEKMQLM-UHFFFAOYSA-N		chebi:17087		hmdb	HMDB61928;	;formula	C5H7F3O
chebi:101943				2-[(2S,4aR,12aS)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-phenylphenyl)methyl]acetamide		CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	563.667	IPBHQWGLWRAHKP-DKRHUIDYSA-N	InChI=1S/C30H33N3O6S/c1-33-26-14-13-24(17-29(34)31-18-20-8-10-22(11-9-20)21-6-4-3-5-7-21)39-28(26)19-38-27-15-12-23(32-40(2,36)37)16-25(27)30(33)35/h3-12,15-16,24,26,28,32H,13-14,17-19H2,1-2H3,(H,31,34)/t24-,26+,28+/m0/s1	C30H33N3O6S				lincs	LSM-13304;	;formula	C30H33N3O6S
chebi:111594				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@@H](C)CO	593.736	JFKKEIVDTMFBMW-FOUYOVOOSA-N	C32H39N3O6S	InChI=1S/C32H39N3O6S/c1-22-10-13-28(14-11-22)42(39,40)34(4)20-30-23(2)19-35(24(3)21-36)32(38)18-26-17-27(12-15-29(26)41-30)33-31(37)16-25-8-6-5-7-9-25/h5-15,17,23-24,30,36H,16,18-21H2,1-4H3,(H,33,37)/t23-,24-,30+/m0/s1		chebi:35358		lincs	LSM-23008;	;formula	C32H39N3O6S
chebi:27641		chebi:23484	chebi:4015		cycloheximide		cicloheximide	YPHMISFOHDHNIV-FSZOTQKASA-N	Cycloheximid	cicloheximida	naramycin A	Zykloheximid	C15H23NO4	cicloheximidum	InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1	naramycin	281.34740	3-((R)-2-((1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl)-2-hydroxyethyl)glutarimide	C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC1CC(=O)NC(=O)C1	Cycloheximide	4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione		chebi:35356	chebi:35681	chebi:3992		wikipedia	Cycloheximide;	;cas	66-81-9;	;lincs	LSM-2791;	;kegg	D03625	C06685;	;formula	C15H23NO4;	;beilstein	88868;	;pmid	11972861;	;pdbechem	3HE;	;knapsack	C00047211;	;reaxys	88868
chebi:17101		chebi:6622	chebi:14550		macarpine		COc1cc2c3c(OC)cc4OCOc4c3c[n+](C)c2c2cc3OCOc3cc12	392.38146	SBVRPBAVNZNLKX-UHFFFAOYSA-N	InChI=1S/C22H18NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-8H,9-10H2,1-3H3/q+1	Macarpine	C22H18NO6	5,7-dimethoxy-13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium				kegg	C06165;	;formula	C22H18NO6;	;cas	23594-80-1;	;patent	CZ297482;	;pmid	12602874	11842172	21512447	12357384	17367981	16910039	2213031	19183968;	;knapsack	C00001883;	;reaxys	4339355
chebi:10037				wedelolactone		314.24640	InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3	COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21	Wedelolactone	1,8,9-trihydroxy-3-methoxy-6H-[1]benzofuro[3,2-c]chromen-6-one	1,8,9-trihydroxy-3-methoxycoumestan	C16H10O7	XQDCKJKKMFWXGB-UHFFFAOYSA-N		chebi:18946	chebi:35618	chebi:72577		wikipedia	Wedelolactone;	;kegg	C10541;	;formula	C16H10O7;	;lipid_maps_instance	LMPK12090046;	;cas	524-12-9;	;reaxys	332398;	;knapsack	C00002585;	;pmid	21463376	21315506	23076676	22204306	22198514	23141142
chebi:119886				8-methyl-6-(3-methyl-2-thiophenyl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylic acid ethyl ester		C16H18N2O3S2	InChI=1S/C16H18N2O3S2/c1-4-21-15(20)12-10(3)17-16-18(11(19)6-8-23-16)13(12)14-9(2)5-7-22-14/h5,7,13H,4,6,8H2,1-3H3	350.458	YMVAKWSISAHGDV-UHFFFAOYSA-N	CCOC(=O)C1=C(N=C2N(C1C3=C(C=CS3)C)C(=O)CCS2)C				lincs	LSM-31330;	;formula	C16H18N2O3S2
chebi:108528				4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinecarboxylic acid ethyl ester		CCOC(=O)N1CCN(CC1)C2=NC(=CC(=N2)C(F)(F)F)C	C13H17F3N4O2	318.295	InChI=1S/C13H17F3N4O2/c1-3-22-12(21)20-6-4-19(5-7-20)11-17-9(2)8-10(18-11)13(14,15)16/h8H,3-7H2,1-2H3	YDQVMQZWOQRADZ-UHFFFAOYSA-N				lincs	LSM-19903;	;formula	C13H17F3N4O2
chebi:126016				N-ethyl-N-[[(2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]methanesulfonamide		InChI=1S/C17H26N2O5S/c1-4-18(25(3,22)23)10-14-17(13-8-6-5-7-9-13)15(11-20)19(14)16(21)12-24-2/h5-9,14-15,17,20H,4,10-12H2,1-3H3/t14-,15+,17+/m0/s1	CCN(C[C@H]1[C@H]([C@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C	C17H26N2O5S	JMXAVHBHXJKRLD-ZMSDIMECSA-N	370.465				lincs	LSM-37583;	;formula	C17H26N2O5S
chebi:107375				N-(4-hydroxyphenyl)-8-quinolinesulfonamide		KVFNSUPFXGYOKN-UHFFFAOYSA-N	C15H12N2O3S	300.334	C1=CC2=C(C(=C1)S(=O)(=O)NC3=CC=C(C=C3)O)N=CC=C2	InChI=1S/C15H12N2O3S/c18-13-8-6-12(7-9-13)17-21(19,20)14-5-1-3-11-4-2-10-16-15(11)14/h1-10,17-18H				lincs	LSM-18729;	;formula	C15H12N2O3S
chebi:106907				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CNC	C30H43N3O5	525.681	InChI=1S/C30H43N3O5/c1-21-19-33(22(2)20-34)30(36)26-17-25(32-29(35)16-24-11-6-5-7-12-24)13-14-27(26)38-23(3)10-8-9-15-37-28(21)18-31-4/h5-7,11-14,17,21-23,28,31,34H,8-10,15-16,18-20H2,1-4H3,(H,32,35)/t21-,22+,23+,28+/m1/s1	GZRWXBHQPNTACC-FZVPRWPTSA-N		chebi:24995		lincs	LSM-18261;	;formula	C30H43N3O5
chebi:114703				2-(4-ethoxyphenyl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone		ONOVBPWRKMANPF-UHFFFAOYSA-N	InChI=1S/C15H17F3N2O3/c1-3-23-12-6-4-11(5-7-12)8-13(21)20-14(22,15(16,17)18)9-10(2)19-20/h4-7,22H,3,8-9H2,1-2H3	CCOC1=CC=C(C=C1)CC(=O)N2C(CC(=N2)C)(C(F)(F)F)O	330.303	C15H17F3N2O3		chebi:22160		lincs	LSM-26165;	;formula	C15H17F3N2O3
chebi:120479				LSM-31922		478.500	InChI=1S/C28H22N4O4/c33-25-20-13-6-10-18-11-7-15-31(24(18)20)28(36)23(25)26(34)30-32-22(16-17-8-2-1-3-9-17)29-21-14-5-4-12-19(21)27(32)35/h1-6,8-10,12-14,33H,7,11,15-16H2,(H,30,34)	C1CC2=CC=CC3=C2N(C1)C(=O)C(=C3O)C(=O)NN4C(=NC5=CC=CC=C5C4=O)CC6=CC=CC=C6	C28H22N4O4	TXIVFPUFTJQESD-UHFFFAOYSA-N				lincs	LSM-31922;	;formula	C28H22N4O4
chebi:88554				3-(2-Methylpropyl)-cyclohexene		CC(C)CC1C=CCCC1	C10H18	InChI=1S/C10H18/c1-9(2)8-10-6-4-3-5-7-10/h4,6,9-10H,3,5,7-8H2,1-2H3	3-(2-methylpropyl)cyclohex-1-ene	138.250	NVLNRIBMCIJLQD-UHFFFAOYSA-N				hmdb	HMDB61801;	;pmid	10022208	24421258;	;formula	C10H18
chebi:75271				nimustine(1+)		272.69200	C9H13ClN6O2	VFEDRRNHLBGPNN-UHFFFAOYSA-N	nimustine cation	InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14)	Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1				formula	C9H13ClN6O2
chebi:99066				N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]-2-pyrazinecarboxamide		InChI=1S/C20H26N4O5S/c1-14-3-2-4-16(11-14)30(27,28)24-17-6-5-15(29-19(17)13-25)7-8-23-20(26)18-12-21-9-10-22-18/h2-4,9-12,15,17,19,24-25H,5-8,13H2,1H3,(H,23,26)/t15-,17+,19+/m1/s1	434.511	C20H26N4O5S	LUVVHBIYDBULDN-AYBZRNKSSA-N	CC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)C3=NC=CN=C3				lincs	LSM-10445;	;formula	C20H26N4O5S
chebi:72785				9-hydroxy-5E,7Z,11Z,14Z-eicosatetraenoic acid		C20H32O3	CCCCC\\C=C/C\\C=C/CC(O)\\C=C/C=C/CCCC(O)=O	9-HETE	KATOYYZUTNAWSA-DLJQHUEDSA-N	(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid	320.46630	InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9+,13-10-,17-14-		chebi:36275		hmdb	HMDB10222;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03060058
chebi:97562				LSM-8941		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4C)[C@@H](C)CO	536.684	InChI=1S/C30H36N2O5S/c1-21-11-5-10-16-29(21)38(35,36)31(4)18-28-22(2)17-32(23(3)19-33)30(34)27-15-9-8-14-26(27)25-13-7-6-12-24(25)20-37-28/h5-16,22-23,28,33H,17-20H2,1-4H3/t22-,23-,28-/m0/s1	RCQCJVVJEHACDL-LXWOLXCRSA-N	C30H36N2O5S		chebi:35358		lincs	LSM-8941;	;formula	C30H36N2O5S
chebi:96751				(8S,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		473.566	InChI=1S/C24H35N5O5/c1-17-10-29(18(2)14-30)24(31)5-4-8-28-12-20(25-26-28)15-32-23(17)13-27(3)11-19-6-7-21-22(9-19)34-16-33-21/h6-7,9,12,17-18,23,30H,4-5,8,10-11,13-16H2,1-3H3/t17-,18+,23+/m0/s1	C24H35N5O5	ZLSVBQPGKZIPOU-YZZKKUAISA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-8130;	;formula	C24H35N5O5
chebi:32144				Sodium glucuronate		C6H9O7.Na	216.121	InChI=1S/C6H10O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h1-5,8-11H,(H,12,13);/q;+1/p-1/t2-,3+,4-,5-;/m0./s1	Sodium glucuronate	[Na+].O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O	WNFHGZLVUQBPMA-JSCKKFHOSA-M				cas	14984-34-0;	;kegg	C13085;	;formula	C6H9O7.Na
chebi:108649				(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		C23H37N3O3	InChI=1S/C23H37N3O3/c1-16-12-26(17(2)15-27)23(28)11-19-10-20(24(3)4)8-9-21(19)29-22(16)14-25(5)13-18-6-7-18/h8-10,16-18,22,27H,6-7,11-15H2,1-5H3/t16-,17+,22+/m0/s1	403.559	DVEIBRZUURAMSY-GSHUGGBRSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3CC3)[C@H](C)CO		chebi:23665		lincs	LSM-20048;	;formula	C23H37N3O3
chebi:111235				8-(1-piperidinylsulfonyl)-6-pyrido[1,2-a]quinazolinone		343.402	C1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)N4C=CC=CC4=NC3=O	C17H17N3O3S	IFESYHLZBRFKIF-UHFFFAOYSA-N	InChI=1S/C17H17N3O3S/c21-17-14-12-13(24(22,23)19-9-3-1-4-10-19)7-8-15(14)20-11-5-2-6-16(20)18-17/h2,5-8,11-12H,1,3-4,9-10H2				lincs	LSM-22691;	;formula	C17H17N3O3S
chebi:16326		chebi:10255	chebi:22398	chebi:12326		alpha-D-hexose 1-phosphate		alpha-D-hexose 1-phosphates	alpha-D-Hexose 1-phosphate		chebi:24588		kegg	C01171;	;formula	
chebi:108866				N-(2-aminophenyl)-4-[[[(2R,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		559.700	C32H41N5O4	InChI=1S/C32H41N5O4/c1-21-17-37(22(2)20-38)32(40)25-9-8-12-28(35(3)4)30(25)41-29(21)19-36(5)18-23-13-15-24(16-14-23)31(39)34-27-11-7-6-10-26(27)33/h6-16,21-22,29,38H,17-20,33H2,1-5H3,(H,34,39)/t21-,22+,29-/m0/s1	SREUWAAPQJIJAQ-KERYWQKISA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@H](C)CO		chebi:22702		lincs	LSM-20265;	;formula	C32H41N5O4
chebi:83844				(R)-oxpoconazole(1+)		FJBGIXKIXPUXBY-LJQANCHMSA-O	InChI=1S/C19H24ClN3O2/c1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15/h6-9,11-12,14H,4-5,10,13H2,1-3H3/p+1/t19-/m1/s1	362.87300	C19H25ClN3O2	[H+].CC1(C)CO[C@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1				formula	C19H25ClN3O2
chebi:83786				N-(butan-2-yl)-N'-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine		N-(butan-2-yl)-N'-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine	C10H19N5O	InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)	225.29080	ZJMZZNVGNSWOOM-UHFFFAOYSA-N	CCNc1nc(NC(C)CC)nc(OC)n1		chebi:38177		formula	C10H19N5O
chebi:93769				3-chloro-N-[1-[[2-(dimethylamino)-1-oxoethyl]amino]-3-[4-[8-[(1S)-1-hydroxyethyl]-2-imidazo[1,2-a]pyridinyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide		InChI=1S/C32H38ClN5O4/c1-20(2)42-29-13-12-24(16-27(29)33)32(41)35-25(17-34-30(40)19-37(4)5)15-22-8-10-23(11-9-22)28-18-38-14-6-7-26(21(3)39)31(38)36-28/h6-14,16,18,20-21,25,39H,15,17,19H2,1-5H3,(H,34,40)(H,35,41)/t21-,25?/m0/s1	592.129	C32H38ClN5O4	C[C@@H](C1=CC=CN2C1=NC(=C2)C3=CC=C(C=C3)CC(CNC(=O)CN(C)C)NC(=O)C4=CC(=C(C=C4)OC(C)C)Cl)O	WHMXDBPHBVLYRC-BWDMCYIDSA-N		chebi:22475		lincs	LSM-4278;	;formula	C32H38ClN5O4
chebi:121825				3-phenyl-N-(3-pyridinyl)-2-propenamide		InChI=1S/C14H12N2O/c17-14(16-13-7-4-10-15-11-13)9-8-12-5-2-1-3-6-12/h1-11H,(H,16,17)	224.258	LIKDGODLSLTXFU-UHFFFAOYSA-N	C14H12N2O	C1=CC=C(C=C1)C=CC(=O)NC2=CN=CC=C2		chebi:23247		lincs	LSM-33268;	;formula	C14H12N2O
chebi:1228				2-O-methylswertianin		PUECEVJMPDNNHT-UHFFFAOYSA-N	COc1cc(O)c2c(c1)oc1ccc(OC)c(O)c1c2=O	288.25220	InChI=1S/C15H12O6/c1-19-7-5-8(16)12-11(6-7)21-9-3-4-10(20-2)14(17)13(9)15(12)18/h3-6,16-17H,1-2H3	1,8-dihydroxy-2,6-dimethoxy-9H-xanthen-9-one	C15H12O6	1,8-Dihydroxy-2,6-dimethoxyxanthone		chebi:51149	chebi:35618		kegg	C10083;	;formula	C15H12O6;	;cas	22172-17-4;	;reaxys	1351740;	;knapsack	C00002966;	;pmid	19107824	20815211	19645233
chebi:96287				(2R)-2-[(4R,5R)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C26H40N2O5S	492.673	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)CC3CCOCC3)C)[C@H](C)CO	InChI=1S/C26H40N2O5S/c1-5-6-7-8-22-9-10-26-24(15-22)33-25(18-27(4)17-23-11-13-32-14-12-23)20(2)16-28(21(3)19-29)34(26,30)31/h9-10,15,20-21,23,25,29H,5-6,11-14,16-19H2,1-4H3/t20-,21-,25+/m1/s1	YPWSXDREONXLFW-OTPAQWSUSA-N		chebi:35618		lincs	LSM-7666;	;formula	C26H40N2O5S
chebi:38495				aluminium phosphide		57.95530	AlP	aluminum monophosphide	InChI=1S/Al.P/q+3;-3	[Al+3].[P-3]	aluminium phosphide	PGCGUUGEUBFBPP-UHFFFAOYSA-N	aluminum phosphide				cas	20859-73-8;	;gmelin	37808;	;formula	AlP
chebi:79099				1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine		FIJFPUAJUDAZEY-MNDXXDKYSA-N	CCCCCCCCCCCCCCCC\\C=C/OC[C@H](COP(O)(=O)OCCN)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	PE(P-18:0/22:6)	PE(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	(17Z,21R)-27-amino-24-hydroxy-24-oxido-19,23,25-trioxa-24lambda(5)-phosphaheptacos-17-en-21-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	C45H78NO7P	InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,40-37-/t44-/m1/s1	776.07710		chebi:17476		hmdb	HMDB11394;	;formula	C45H78NO7P;	;lipid_maps_instance	LMGP02030005
chebi:127555				1-cyclohexyl-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		InChI=1S/C36H46N4O5/c1-25-21-40(26(2)24-41)35(42)31-15-10-16-32(38-36(43)37-28-11-6-4-7-12-28)34(31)45-33(25)23-39(3)22-27-17-19-30(20-18-27)44-29-13-8-5-9-14-29/h5,8-10,13-20,25-26,28,33,41H,4,6-7,11-12,21-24H2,1-3H3,(H2,37,38,43)/t25-,26-,33-/m1/s1	614.776	ANNRRBNONSWPEH-AHYUKCMYSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	C36H46N4O5		chebi:35618		lincs	LSM-39112;	;formula	C36H46N4O5
chebi:100764				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(2-thiazolylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide		VRNJYJIECLSBHX-XEYPJELSSA-N	465.995	C1C[C@@H]2[C@H](COC[C@H](CN2CC3=NC=CS3)O)O[C@@H]1CC(=O)NCC4=CC=CC=C4Cl	InChI=1S/C22H28ClN3O4S/c23-18-4-2-1-3-15(18)10-25-21(28)9-17-5-6-19-20(30-17)14-29-13-16(27)11-26(19)12-22-24-7-8-31-22/h1-4,7-8,16-17,19-20,27H,5-6,9-14H2,(H,25,28)/t16-,17-,19+,20-/m0/s1	C22H28ClN3O4S				lincs	LSM-12138;	;formula	C22H28ClN3O4S
chebi:100326				(2S,3R,4R)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		BQRBXGWYUGGWQF-CEXWTWQISA-N	306.334	C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H](N[C@@H]3C#N)CO)F	InChI=1S/C19H15FN2O/c20-16-4-2-1-3-14(16)8-5-13-6-9-15(10-7-13)19-17(11-21)22-18(19)12-23/h1-4,6-7,9-10,17-19,22-23H,12H2/t17-,18+,19-/m1/s1	C19H15FN2O				lincs	LSM-11701;	;formula	C19H15FN2O
chebi:93754				LSM-4258		C53H83NO14	958.226	InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OCCO)C)C)O)OC)C)C)C)OC	HKVAMNSJSFKALM-UHFFFAOYSA-N		chebi:24995	chebi:25106		lincs	LSM-4258;	;formula	C53H83NO14
chebi:15906		chebi:4398	chebi:14109	chebi:23609		demethylmacrocin		C44H73NO17	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(\\C)=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O	ALZAOGATQMXJKX-UQRCBBHQSA-N	[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy]-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-beta-D-allopyranoside	888.04690	InChI=1S/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/b13-12+,21-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-/m1/s1	Demethylmacrocin	2'''-O-Demethyllactenocin		chebi:25105	chebi:25022	chebi:17478	chebi:51689		kegg	C02400;	;knapsack	C00018437;	;metacyc	DEMETHYLMACROCIN;	;formula	C44H73NO17
chebi:59236				4-(18,20-dihydroxy-26-methoxy-25-methyloctacosyl)phenyl 3,6-di-O-methyl-beta-D-Glc-(1->4)-2,3-di-O-methyl-alpha-L-Rha-(1->2)-3-O-methyl-alpha-L-Rha		C60H108O17	GSZNVQSLPJJQJQ-UHTCQZBBSA-N	4-[(19S,21R,26R,27S)-19,21-dihydroxy-27-methoxy-26-methylnonacosyl]phenyl 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranoside	InChI=1S/C60H108O17/c1-11-47(67-6)40(2)30-28-29-33-45(62)38-44(61)32-27-25-23-21-19-17-15-13-12-14-16-18-20-22-24-26-31-43-34-36-46(37-35-43)74-60-57(54(69-8)49(63)41(3)72-60)77-59-56(71-10)55(70-9)52(42(4)73-59)76-58-51(65)53(68-7)50(64)48(75-58)39-66-5/h34-37,40-42,44-45,47-65H,11-33,38-39H2,1-10H3/t40-,41+,42+,44+,45-,47+,48-,49+,50-,51-,52+,53+,54-,55-,56-,57-,58-,59+,60+/m1/s1	4-[(19S,21R,26R,27S)-19,21-dihydroxy-27-methoxy-26-methylnonacosyl]phenyl 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranosyl-(1->2)-6-deoxy-3-O-methyl-alpha-L-mannopyranoside	CC[C@H](OC)[C@H](C)CCCC[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](COC)[C@@H](O)[C@H](OC)[C@H]3O)[C@@H](OC)[C@H]2OC)cc1	deacylated phenolic glycolipid I	4-[(19S,21R,26R,27S)-19,21-dihydroxy-27-methoxy-26-methylnonacosyl]phenyl 3,6-di-O-methyl-alpha-D-glucosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnosyl-(1->2)-3-O-methyl-alpha-L-rhamnoside	1101.48930				pmid	6193065;	;formula	C60H108O17
chebi:65018				2'-N-acetylparomamine		(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside	ARLIVUJSSKFVPL-JPYLPOILSA-N	365.37950	InChI=1S/C14H27N3O8/c1-4(19)17-8-11(22)10(21)7(3-18)24-14(8)25-13-6(16)2-5(15)9(20)12(13)23/h5-14,18,20-23H,2-3,15-16H2,1H3,(H,17,19)/t5-,6+,7-,8-,9+,10-,11-,12-,13-,14-/m1/s1	C14H27N3O8	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O)[C@H]1O				metacyc	CPD-14126;	;kegg	C17582;	;reaxys	15829395;	;formula	C14H27N3O8;	;pmid	18311744	18550838
chebi:52864				exciton(1+)		335.48600	NRPYYACQUPIKLE-UHFFFAOYSA-N	[H]C(C=C([H])c1ccc(cc1)N(C)C)=Cc1sc2ccccc2[n+]1CC	2-{4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-3-ethyl-1,3-benzothiazol-3-ium	InChI=1S/C21H23N2S/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3/h5-16H,4H2,1-3H3/q+1	C21H23N2S	exciton cation		chebi:32876		formula	C21H23N2S
chebi:101444				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3-oxanyl]-3-pyridinecarboxamide		397.468	YSDDRAAKFDNITG-NMLACTOBSA-N	C22H27N3O4	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3	InChI=1S/C22H27N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-8,11,13,15,18-20,26H,9-10,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18+,19-,20+/m1/s1				lincs	LSM-12807;	;formula	C22H27N3O4
chebi:130469				[(3aS,4S,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(2-pyrazinyl)methanone		404.438	C23H21FN4O2	InChI=1S/C23H21FN4O2/c24-18-4-2-1-3-15(18)14-5-6-19-17(11-14)22-16(21(13-29)27-19)7-10-28(22)23(30)20-12-25-8-9-26-20/h1-6,8-9,11-12,16,21-22,27,29H,7,10,13H2/t16-,21+,22-/m0/s1	NLEDZKFILNNVLY-USCONSEESA-N	C1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=CC=C4F)CO)C(=O)C5=NC=CN=C5				lincs	LSM-42018;	;formula	C23H21FN4O2
chebi:126834				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		InChI=1S/C24H31Cl2N3O5S/c1-15-11-29(16(2)14-30)24(31)18-6-5-7-21(27-35(4,32)33)23(18)34-22(15)13-28(3)12-17-8-9-19(25)20(26)10-17/h5-10,15-16,22,27,30H,11-14H2,1-4H3/t15-,16-,22+/m1/s1	C24H31Cl2N3O5S	544.493	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	DFZXWWYSPBEGFY-MCFFVMPBSA-N		chebi:35358		lincs	LSM-38397;	;formula	C24H31Cl2N3O5S
chebi:3495				ceforanide		ceforanido	519.55400	SLAYUXIURFNXPG-CRAIPNDOSA-N	InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1	7beta-[2-(aminomethyl)phenyl]acetamido-3-{[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl-3,4-didehydrocepham-4-carboxylic acid	Ceforanide	[H][C@]12SCC(CSc3nnnn3CC(O)=O)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1ccccc1CN)C(O)=O	ceforanidum	7-[O-(aminomethyl)phenylacetamido]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-3-cephem-4-carboxylic acid	ceforanide	(6R,7R)-7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	C20H21N7O6S2	(6R,7R)-7-({[2-(aminomethyl)phenyl]acetyl}amino)-3-({[1-(carboxymethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		chebi:23066		wikipedia	Ceforanide;	;cas	60925-61-3;	;lincs	LSM-2838;	;kegg	D00259	C06884;	;formula	C20H21N7O6S2;	;drugbank	DB00923;	;beilstein	5399626;	;patent	BE837682	US4410522
chebi:116620				N-(2-tert-butylphenyl)-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide		C20H21N3O3S2	CC(C)(C)C1=CC=CC=C1NC(=O)C2=CC3=C(C=C2)N4CCS(=O)(=O)N=C4S3	OZXAFFBHAJIEFV-UHFFFAOYSA-N	InChI=1S/C20H21N3O3S2/c1-20(2,3)14-6-4-5-7-15(14)21-18(24)13-8-9-16-17(12-13)27-19-22-28(25,26)11-10-23(16)19/h4-9,12H,10-11H2,1-3H3,(H,21,24)	415.532				lincs	LSM-28075;	;formula	C20H21N3O3S2
chebi:27528		chebi:667	chebi:19081		1-phenanthrol		194.22860	phenanthren-1-ol	1-hydroxyphenanthrene	InChI=1S/C14H10O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H	Oc1cccc2c1ccc1ccccc21	C14H10O	GTBXZWADMKOZQJ-UHFFFAOYSA-N	1-phenanthrenol	1-Phenanthrol		chebi:25962		beilstein	1869717;	;cas	2433-56-9;	;kegg	C11432;	;formula	C14H10O;	;um-bbd_compid	c0450
chebi:121034				2-amino-5-[(4-amino-3-methoxycarbonylphenyl)methyl]benzoic acid methyl ester		C17H18N2O4	COC(=O)C1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C(=O)OC)N	314.336	InChI=1S/C17H18N2O4/c1-22-16(20)12-8-10(3-5-14(12)18)7-11-4-6-15(19)13(9-11)17(21)23-2/h3-6,8-9H,7,18-19H2,1-2H3	XEZPSTVEIZNGRR-UHFFFAOYSA-N				lincs	LSM-32477;	;formula	C17H18N2O4
chebi:132086				BMS-493		C1=CC(=CC=C1)C#CC=2C3=C(C(CC2)(C)C)C=CC(/C=C/C4=CC=C(C(=O)O)C=C4)=C3	BMS 493	BMS493	4-{(E)-2-[5,5-dimethyl-8-(phenylethynyl)-5,6-dihydronaphthalen-2-yl]ethenyl}benzoic acid	YCADIXLLWMXYKW-CMDGGOBGSA-N	C29H24O2	404.501	InChI=1S/C29H24O2/c1-29(2)19-18-24(14-10-21-6-4-3-5-7-21)26-20-23(13-17-27(26)29)9-8-22-11-15-25(16-12-22)28(30)31/h3-9,11-13,15-18,20H,19H2,1-2H3,(H,30,31)/b9-8+		chebi:73474	chebi:22723		pmid	25725299	26116234	26833138;	;formula	C29H24O2;	;reaxys	15383782
chebi:68579				rivaroxaban		BAY 59-7939	KGFYHTZWPPHNLQ-AWEZNQCLSA-N	C19H18ClN3O5S	rivaroxaban	[H][C@]1(CNC(=O)c2ccc(Cl)s2)CN(C(=O)O1)c1ccc(cc1)N1CCOCC1=O	5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide	BAY59-7939	Xarelto	InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1	435.88100		chebi:24995	chebi:29347		wikipedia	Rivaroxaban;	;lincs	LSM-5499;	;kegg	D07086;	;pdbechem	RIV;	;formula	C19H18ClN3O5S;	;drugbank	DB06228;	;cas	366789-02-8;	;patent	US2005182055	WO2008140220	WO2004060887	US2011288294	US2011034453	US2009036504	WO2011080341	US7816355	EP1685841	WO2005068456	US2011152266	US2011112083	US2007026065	WO2012035057	WO2012051692	US2010151011;	;pmid	22800431	22871192	22173426	22777255	23014816	22387577	22272729	22542983	22533680	23006523	22422332	22242932	22372178	22932305	22701330	22740145	22187012	22811404	22884545	22958812	22651881	22042412	22664783	22534269	22534775;	;reaxys	10206739
chebi:60416				Man-beta1-2-Ins-1-P-Cer(d18:0/24:0)		1056.39030	1D-6-O-(beta-D-mannopyranosyl)-myo-inositol 1-[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl hydrogen phosphate]	GZIVPMFXRVKOKZ-YYMTZJTJSA-N	MIPC-A (C24)	mannosylinositol phosphorylceramide A (C24)	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC	InChI=1S/C54H106NO16P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(58)55-41(42(57)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-68-72(66,67)71-53-50(64)48(62)47(61)49(63)52(53)70-54-51(65)46(60)45(59)43(39-56)69-54/h41-43,45-54,56-57,59-65H,3-40H2,1-2H3,(H,55,58)(H,66,67)/t41-,42+,43+,45+,46-,47+,48+,49-,50+,51-,52+,53+,54-/m0/s1	MIPC-1 (C24)	(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(beta-D-mannopyranosyloxy)cyclohexyl hydrogen phosphate	mannosylinositol phosphorylceramide A (18:0/24:0)	C54H106NO16P		chebi:25168		pmid	18296751	9368039;	;formula	C54H106NO16P
chebi:86609				dihydro sinapyl alcohol		InChI=1S/C11H16O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h6-7,12-13H,3-5H2,1-2H3	O(C1=CC(CCCO)=CC(OC)=C1O)C	4-(3-hydroxypropyl)-2,6-dimethoxy-phenol	PHOPGVYKZWPIGA-UHFFFAOYSA-N	212.104858992	C11H16O4	4-(3-hydroxypropyl)-2,6-dimethoxyphenol		chebi:51683		formula	C11H16O4
chebi:90512				alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-Cer(5-)		C85H130N7O63R2	ganglioside GP1c(5-)	2257.954	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer(5-)	[C@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@H](O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])CO)O)[H])(O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H]([C@H](O[C@@H]5[C@H](O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@H](O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]8(O[C@]([C@@H]([C@H](C8)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])O)[H])C(=O)[O-])CO)O)[H])C([O-])=O)[C@H]([C@H](O[C@@H]9[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]9O)O)CO)O[C@@H]5CO)O)O[C@H](CO)[C@@H]4O)NC(C)=O)CO)O)C([O-])=O		chebi:79346		pmid	11432974;	;formula	C85H130N7O63R2
chebi:78046				12(S)-HPE(5,8,10)TrE(1-)		InChI=1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-9,11,14,17,19,23H,2-6,10,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,17-14+/t19-/m0/s1	ZLHPNDMOGUYMCS-JSHAMEQDSA-M	C20H33O4	337.47420	(5Z,8Z,10E,12S)-12-hydroperoxyicosa-5,8,10-trienoate	CCCCCCCC[C@H](OO)\\C=C\\C=C/C\\C=C/CCCC([O-])=O	(5Z,8Z,10E,12S)-hydroperoxyeicosatrienoate		chebi:76567	chebi:64012	chebi:57560	chebi:131875		formula	C20H33O4
chebi:53164				2,6,10-trimethyldodeca-2,4,6,8,10-pentaenedial		InChI=1S/C15H18O2/c1-13(7-5-9-15(3)12-17)6-4-8-14(2)10-11-16/h4-12H,1-3H3/b7-5+,8-4+,13-6+,14-10+,15-9+	230.30220	MUAQRXARBNSQNL-AYMWACOXSA-N	(2E,4E,6E,8E,10E)-2,6,10-trimethyldodeca-2,4,6,8,10-pentaenedial	C15H18O2	[H]C(=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)C([H])=O		chebi:51688	chebi:38124		pmid	15686550;	;formula	C15H18O2
chebi:67810				tallysomycin S10B		1546.59600	C59H91N19O26S2	MCUABSGWIRKSSZ-IZQRLZLVSA-N	InChI=1S/C59H91N19O26S2/c1-18-33(75-48(77-46(18)64)23(9-30(62)83)69-11-22(61)47(65)92)50(94)76-35(43(24-12-67-17-70-24)101-58-45(39(88)36(85)28(13-79)100-58)102-57-41(90)44(103-59(66)97)37(86)29(14-80)99-57)52(96)71-19(2)27(82)10-31(84)74-34(20(3)81)51(95)78-53(104-56-40(89)38(87)32(63)21(4)98-56)42(91)55-73-26(16-106-55)54-72-25(15-105-54)49(93)68-8-6-5-7-60/h12,15-17,19-23,27-29,32,34-45,53,56-58,69,79-82,85-91H,5-11,13-14,60-61,63H2,1-4H3,(H2,62,83)(H2,65,92)(H2,66,97)(H,67,70)(H,68,93)(H,71,96)(H,74,84)(H,76,94)(H,78,95)(H2,64,75,77)/t19-,20-,21+,22+,23+,27+,28+,29-,32-,34+,35+,36-,37-,38-,39+,40-,41+,42?,43+,44+,45+,53?,56+,57-,58+/m1/s1	Bleomycinamide, N(sup 1)-(4-aminobutyl)-13-((4-amino-4,6-dideoxy-alpha-L-talopyranosyl)oxy)-19-demethyl-12-hydroxy-	[H][C@]1(O[C@@H](C)[C@@H](N)[C@@H](O)[C@H]1O)OC(NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@]1([H])O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@]1([H])O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)[C@@H](C)O)C(O)c1nc(cs1)-c1nc(cs1)C(=O)NCCCCN		chebi:24396		cas	76069-32-4;	;pmid	21210656;	;formula	C59H91N19O26S2
chebi:34390				4-Bromophenol-2,3-epoxide		C6H5BrO2	InChI=1S/C6H5BrO2/c7-3-1-2-4(8)6-5(3)9-6/h1-2,5-6,8H	OC1=CC=C(Br)C2OC12	4-Bromophenol-2,3-epoxide	189.006	NIXDKVLCYSTGRG-UHFFFAOYSA-N		chebi:32955		kegg	C14845;	;formula	C6H5BrO2
chebi:34418				4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl		Oc1c(Cl)cc(-c2ccc(Cl)c(Cl)c2)c(Cl)c1Cl	WGNCTWHUJUDFCH-UHFFFAOYSA-N	342.433	InChI=1S/C12H5Cl5O/c13-7-2-1-5(3-8(7)14)6-4-9(15)12(18)11(17)10(6)16/h1-4,18H	2,3,3',4',5-Pentachloro-4-biphenylol	C12H5Cl5O	4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl		chebi:23697	chebi:27096		cas	152969-11-4;	;kegg	C14381;	;formula	C12H5Cl5O
chebi:19036				chondroitin 4'-sulfate 1-(6'-L-aspartate)		1-chondroitin sulfate-L-aspartic acid ester	poly[beta-1,4-D-glucopyranuronosyl-beta-1,3-(2-acetylamino-2-deoxy-4-sulfate D-galactosyl)]beta-1,4-D-glucopyranuronosyl-beta-1,3-(2-acetylamino-2-deoxy-4-sulfate-6-(1-L-aspartyl)-D-galactose)	1-aspartic acid ester with 6-chondroitin 4-sulfate		chebi:18250		
chebi:97818				N-[(2S,4aS,12aS)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]thiophene-2-carboxamide		DZYZVJKKUJSUJU-UMXIMWEHSA-N	549.640	InChI=1S/C29H31N3O6S/c1-32-23-10-9-21(15-27(33)30-16-18-5-3-6-20(13-18)36-2)38-25(23)17-37-24-11-8-19(14-22(24)29(32)35)31-28(34)26-7-4-12-39-26/h3-8,11-14,21,23,25H,9-10,15-17H2,1-2H3,(H,30,33)(H,31,34)/t21-,23-,25+/m0/s1	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CS4)CC(=O)NCC5=CC(=CC=C5)OC	C29H31N3O6S				lincs	LSM-9197;	;formula	C29H31N3O6S
chebi:101809				LSM-13171		AAENOGRDWGDRJO-GTNJKRJXSA-N	InChI=1S/C31H34F3N3O4/c1-20-16-37(21(2)18-38)29(39)25-13-7-6-12-24(25)23-11-5-4-10-22(23)19-41-28(20)17-36(3)30(40)35-27-15-9-8-14-26(27)31(32,33)34/h4-15,20-21,28,38H,16-19H2,1-3H3,(H,35,40)/t20-,21+,28-/m0/s1	569.616	C31H34F3N3O4	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=CC=C4C(F)(F)F)[C@H](C)CO				lincs	LSM-13171;	;formula	C31H34F3N3O4
chebi:120084				2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3OC	BCMJULRZXHZHRC-NTPMHYTDSA-N	C24H31N3O5	441.521	InChI=1S/C24H31N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-11,16,18,20,22,28H,12-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18+,20+,22+/m1/s1				lincs	LSM-31527;	;formula	C24H31N3O5
chebi:49052				ureidocarboxylic acid		(carbamoylamino)carboxylic acids	ureidocarboxylic acid		chebi:33575		formula	
chebi:96002				(8R,9R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		473.566	C24H35N5O5	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)N=N2)[C@@H](C)CO	ZLSVBQPGKZIPOU-STSQHVNTSA-N	InChI=1S/C24H35N5O5/c1-17-10-29(18(2)14-30)24(31)5-4-8-28-12-20(25-26-28)15-32-23(17)13-27(3)11-19-6-7-21-22(9-19)34-16-33-21/h6-7,9,12,17-18,23,30H,4-5,8,10-11,13-16H2,1-3H3/t17-,18+,23+/m1/s1		chebi:24995		lincs	LSM-7381;	;formula	C24H35N5O5
chebi:107687				1,3-diphenyl-4-pyrazolecarboxylic acid [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] ester		C23H16Cl2N4O3	InChI=1S/C23H16Cl2N4O3/c24-16-11-19(25)22(26-12-16)27-20(30)14-32-23(31)18-13-29(17-9-5-2-6-10-17)28-21(18)15-7-3-1-4-8-15/h1-13H,14H2,(H,26,27,30)	C1=CC=C(C=C1)C2=NN(C=C2C(=O)OCC(=O)NC3=C(C=C(C=N3)Cl)Cl)C4=CC=CC=C4	467.305	PUMPJEZXXDPVJK-UHFFFAOYSA-N				lincs	LSM-19066;	;formula	C23H16Cl2N4O3
chebi:65416				aplysiallene		InChI=1S/C15H18Br2O2/c1-2-11(17)5-3-6-12-9-14-15(18-12)10-13(19-14)7-4-8-16/h3,5-8,12-15H,2,9-10H2,1H3/b6-3+,11-5+/t4-,12-,13-,14-,15-/m0/s1	(2R,3aS,5R,6aS)-2-[(1E,3E)-4-bromohexa-1,3-dien-1-yl]-5-[(1R)-3-bromopropadienyl]hexahydrofuro[3,2-b]furan	UEQYOOYTFGFGQB-BTWUOVCESA-N	(1R,6R)-1,4:3,6-dianhydro-1-[(1E,3E)-4-bromohexa-1,3-dien-1-yl]-6-[(1R)-3-bromopropadienyl]-2,5-dideoxy-L-threo-hexitol	[H]C(Br)=C=C([H])[C@@]1([H])C[C@]2([H])O[C@]([H])(C[C@]2([H])O1)\\C=C\\C=C(\\Br)CC	(-)-aplysiallene	390.11000	C15H18Br2O2		chebi:37602		pmid	11302194	17691801;	;formula	C15H18Br2O2;	;reaxys	11183914
chebi:109694				3-fluoro-N-[4-[[4-(4-methoxyphenyl)-1-piperazinyl]-oxomethyl]phenyl]benzenesulfonamide		COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)F	C24H24FN3O4S	InChI=1S/C24H24FN3O4S/c1-32-22-11-9-21(10-12-22)27-13-15-28(16-14-27)24(29)18-5-7-20(8-6-18)26-33(30,31)23-4-2-3-19(25)17-23/h2-12,17,26H,13-16H2,1H3	SLADHNDVHKCEFU-UHFFFAOYSA-N	469.530				lincs	LSM-21122;	;formula	C24H24FN3O4S
chebi:79680				2,2-dimethyl-3-(4-methoxyphenyl)-4-ethyl-8-(1-pyrrolidinylmethyl)-2H-1-benzopyran-7-ol		SBRIHEHOOSDSDU-UHFFFAOYSA-N	393.51850	CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2c(CN3CCCC3)c(O)ccc12	InChI=1S/C25H31NO3/c1-5-19-20-12-13-22(27)21(16-26-14-6-7-15-26)24(20)29-25(2,3)23(19)17-8-10-18(28-4)11-9-17/h8-13,27H,5-7,14-16H2,1-4H3	C25H31NO3	4-ethyl-3-(4-methoxyphenyl)-2,2-dimethyl-8-[(pyrrolidin-1-yl)methyl]-2H-1-benzopyran-7-ol		chebi:25235		kegg	C15162;	;formula	C25H31NO3
chebi:88803				DG(14:0/20:4(8Z,11Z,14Z,17Z)/0:0)		1-Myristoyl-2-eicsoatetraenoyl-sn-glycerol	DAG(34:4)	C37H64O5	VAWMHRKGQOLSLO-LAOUYMLRSA-N	1-Myristoyl-2-eicsoic acid	DG(14:0/20:4)	DAG(14:0/20:4)	Diacylglycerol	588.902	Diglyceride	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	DG(34:4)	Diacylglycerol(34:4)	DAG(14:0/20:4n3)	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	DAG(14:0/20:4w3)	DG(14:0/20:4n3)	1-Myristoyl-2-eicsoate	InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,35,38H,3-4,6,8-10,12,14-15,18,21-34H2,1-2H3/b7-5-,13-11-,17-16-,20-19-/t35-/m0/s1	Diacylglycerol(14:0/20:4w3)	Diacylglycerol(14:0/20:4n3)	Diacylglycerol(14:0/20:4)	DG(14:0/20:4w3)		chebi:23899		hmdb	HMDB07026;	;pmid	20671299;	;formula	C37H64O5
chebi:69842				Saniculamoid C		InChI=1S/C15H28O4/c1-13(2,17)11-7-10-9(5-6-14(10,3)18)15(4,19)8-12(11)16/h9-12,16-19H,5-8H2,1-4H3/t9-,10-,11-,12-,14+,15+/m0/s1	272.38040	[H][C@]12CC[C@@](C)(O)[C@@]1([H])C[C@@H]([C@@H](O)C[C@@]2(C)O)C(C)(C)O	HASSBFRDJUITDM-OOAGNDBOSA-N	C15H28O4	(1R,3aS,4R,6S,7S,8aS)-7-(2-Hydroxy-2-propanyl)-1,4-dimethyldecahydro-1,4,6-azulenetriol				pmid	21561060;	;formula	C15H28O4
chebi:70829				15-methylhexadecasphinganine(1+)		288.48910	CC(C)CCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO	15-methylhexadecasphinganine cation	C17H38NO2	15-methylhexadecadihydrosphingosine cation	15-methylhexadecadihydrosphingosine(1+)	InChI=1S/C17H37NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h15-17,19-20H,3-14,18H2,1-2H3/p+1/t16-,17+/m0/s1	C17 isosphinganine	(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-aminium	VFYHIOGWELBGIK-DLBZAZTESA-O	15-methylhexadecasphinganine		chebi:84410		formula	C17H38NO2
chebi:94482				N-[(4-acetamidoanilino)-sulfanylidenemethyl]-4-tert-butylbenzamide		369.482	InChI=1S/C20H23N3O2S/c1-13(24)21-16-9-11-17(12-10-16)22-19(26)23-18(25)14-5-7-15(8-6-14)20(2,3)4/h5-12H,1-4H3,(H,21,24)(H2,22,23,25,26)	CC(=O)NC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=C(C=C2)C(C)(C)C	C20H23N3O2S	WOWJIWFCOPZFGV-UHFFFAOYSA-N				lincs	LSM-5238;	;formula	C20H23N3O2S
chebi:97896				LSM-9275		SLFKQKCTISPXPS-KSZLIROESA-N	339.456	InChI=1S/C19H21N3OS/c1-3-5-13-6-8-14(9-7-13)18-16(10-20)22(17(18)11-23)19-21-15(4-2)12-24-19/h3,5-9,12,16-18,23H,4,11H2,1-2H3/t16-,17+,18-/m0/s1	C19H21N3OS	CCC1=CSC(=N1)N2[C@@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C=CC)CO				lincs	LSM-9275;	;formula	C19H21N3OS
chebi:73998				1-hexadecanoyl-2-[(9Z)-hexadec-9-enoyl]-sn-glycero-3-phosphate(2-)		SCNLPRDASXIFJK-BSAOHMCWSA-L	1-hexadecanoyl-2-[(9Z)-hexadec-9-enoyl]-sn-glycero-3-phosphate	InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,33H,3-13,15,17-32H2,1-2H3,(H2,38,39,40)/p-2/b16-14-/t33-/m1/s1	1-hexadecanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphate(2-)	644.85960	C35H65O8P	[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\\C=C/CCCCCC	PA(16:0/16:1(9Z))	(2R)-3-(hexadecanoyloxy)-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphate	(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(palmitoyloxy)propyl phosphate		chebi:58608		formula	C35H65O8P;	;lipid_maps_instance	LMGP10010911
chebi:92153				2,4-difluoro-N-[2-[1-[2-(4-methylphenoxy)ethyl]-2-benzimidazolyl]ethyl]benzamide		InChI=1S/C25H23F2N3O2/c1-17-6-9-19(10-7-17)32-15-14-30-23-5-3-2-4-22(23)29-24(30)12-13-28-25(31)20-11-8-18(26)16-21(20)27/h2-11,16H,12-15H2,1H3,(H,28,31)	HABVPEYLBPXOJY-UHFFFAOYSA-N	C25H23F2N3O2	435.467	CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2CCNC(=O)C4=C(C=C(C=C4)F)F				lincs	LSM-2177;	;formula	C25H23F2N3O2
chebi:7967				phenoxymethylpenicillin potassium		C16H17N2O5S.K	Penicillin V potassium	Phenoxymethylpenicillin potassium	potassium 2,2-dimethyl-6beta-(phenoxyacetamido)penam-3alpha-carboxylate	HCTVWSOKIJULET-LQDWTQKMSA-M	388.48000	Penicillin vk	C16H17KN2O5S	InChI=1S/C16H18N2O5S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1	[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O				cas	132-98-9;	;drugbank	DB00417;	;kegg	D00497;	;beilstein	3899450;	;formula	C16H17N2O5S.K	C16H17KN2O5S
chebi:119823				1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethyl-3-pyrrolyl]-2-[(1-methyl-5-tetrazolyl)thio]ethanone		C19H23N5O2S	InChI=1S/C19H23N5O2S/c1-13-11-17(18(25)12-27-19-20-21-22-23(19)3)14(2)24(13)10-9-15-5-7-16(26-4)8-6-15/h5-8,11H,9-10,12H2,1-4H3	385.485	RTWHSJKDYVQEKV-UHFFFAOYSA-N	CC1=CC(=C(N1CCC2=CC=C(C=C2)OC)C)C(=O)CSC3=NN=NN3C		chebi:51683		lincs	LSM-31267;	;formula	C19H23N5O2S
chebi:101029				2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		410.507	VTJOJCWIVRUFJE-UYLMIGBBSA-N	C24H30N2O4	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCCC4=CC=CC=C4	InChI=1S/C24H30N2O4/c1-26(2)17-8-9-21-19(12-17)20-13-18(29-22(15-27)24(20)30-21)14-23(28)25-11-10-16-6-4-3-5-7-16/h3-9,12,18,20,22,24,27H,10-11,13-15H2,1-2H3,(H,25,28)/t18-,20-,22-,24+/m0/s1				lincs	LSM-12402;	;formula	C24H30N2O4
chebi:114078				3-fluoro-N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		WIHAZNHSVPJONK-OUDXUNEISA-N	505.582	InChI=1S/C29H32FN3O4/c1-18-8-10-21(11-9-18)23-13-25-27(31-14-23)37-26(19(2)15-33(29(25)36)20(3)17-34)16-32(4)28(35)22-6-5-7-24(30)12-22/h5-14,19-20,26,34H,15-17H2,1-4H3/t19-,20+,26+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@H](C)CO	C29H32FN3O4				lincs	LSM-25510;	;formula	C29H32FN3O4
chebi:5833				Hypercalin B		C33H42O5	Hypercalin B	InChI=1S/C33H42O5/c1-20(2)13-17-33(18-14-21(3)4)30(36)25(19-26-24(22(5)6)15-16-32(26,7)38)29(35)27(31(33)37)28(34)23-11-9-8-10-12-23/h8-14,24,26,35-36,38H,5,15-19H2,1-4,6-7H3/t24-,26-,32+/m1/s1	518.685	CC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)c2ccccc2)=C(O)C(C[C@@H]2[C@H](CC[C@]2(C)O)C(C)=C)=C1O	NTCBJJMOLYDOIE-OKQRBPQJSA-N				cas	125583-45-1;	;kegg	C09941;	;knapsack	C00002997;	;formula	C33H42O5
chebi:89953				PC(P-18:0/20:3(8Z,11Z,14Z))		Phosphatidylcholine(18:0/20:3w6)	Lecithin	GPCho(18:0/20:3w6)	Phosphatidylcholine(18:0/20:3n6)	Phosphatidylcholine(38:3)	C([C@@](CO/C=C\\CCCCCCCCCCCCCCCC)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(18:0/20:3)	1-(1-Enyl-stearoyl)-2-homo-g-linolenoyl-sn-glycero-3-phosphocholine	(2-{[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	C46H86NO7P	Phosphatidylcholine(18:0/20:3)	PC aa C38:3	InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,38,41,45H,6-13,15,17-19,21,23-24,26,28-37,39-40,42-44H2,1-5H3/b16-14-,22-20-,27-25-,41-38-/t45-/m1/s1	GPCho(18:0/20:3)	1-(1-Enyl-stearoyl)-2-homo-gamma-linolenoyl-sn-glycero-3-phosphocholine	PC(18:0/20:3n6)	796.153	GPCho(18:0/20:3n6)	PC(18:0/20:3w6)	LIRPHCPLRLOMHJ-ABWFFGIPSA-N	GPCho(38:3)	PC(38:3)		chebi:36313		hmdb	HMDB11252;	;pmid	24023812;	;formula	C46H86NO7P
chebi:69483				Thailandepsin A		VJXBYUITQBTTQM-UFIBWMMISA-N	Burkholdac B	547.75100	InChI=1S/C23H37N3O6S3/c1-4-14(2)21-18(27)12-20(29)32-15-7-5-6-9-34-35-13-17(23(31)26-21)25-22(30)16(8-10-33-3)24-19(28)11-15/h5,7,14-18,21,27H,4,6,8-13H2,1-3H3,(H,24,28)(H,25,30)(H,26,31)/b7-5+/t14-,15+,16+,17+,18-,21-/m0/s1	C23H37N3O6S3	CC[C@H](C)[C@@H]1NC(=O)[C@H]2CSSCC\\C=C\\[C@H](CC(=O)N[C@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O	(1S,5S,6R,9S,15E,20R)-6-[(2S)-2-Butanyl]-5-hydroxy-20-[2-(methylsulfanyl)ethyl]-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone		chebi:35213		pmid	21793558;	;formula	C23H37N3O6S3
chebi:61396				L-alanyl-L-glutamate(1-)		VYZAGTDAHUIRQA-WHFBIAKZSA-M	InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-1/t4-,5-/m0/s1	L-alanine-L-glutamate	(2S)-2-{[(2S)-2-azaniumylpropanoyl]amino}pentanedioate	(2S)-2-{[(2S)-2-ammoniopropanoyl]amino}pentanedioate	C8H13N2O5	217.19920	L-alanyl-L-glutamate	L-Ala-L-Glu(1-)	C[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C([O-])=O	L-alanyl-L-glutamate anion				metacyc	CPD0-1445;	;formula	C8H13N2O5
chebi:130231				(6R,7R,8S)-N-(2-fluorophenyl)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		JQIVWCFXIXDPKG-QZNHQXDQSA-N	437.464	InChI=1S/C24H24FN3O4/c1-32-12-4-5-16-8-10-17(11-9-16)23-20-13-27(14-22(30)28(20)21(23)15-29)24(31)26-19-7-3-2-6-18(19)25/h2-3,6-11,20-21,23,29H,12-15H2,1H3,(H,26,31)/t20-,21+,23+/m0/s1	C24H24FN3O4	COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4F				lincs	LSM-41780;	;formula	C24H24FN3O4
chebi:112522				1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C23H34N6O4/c1-17-12-29(18(2)15-30)22(31)10-7-11-28-13-20(25-26-28)16-33-21(17)14-27(3)23(32)24-19-8-5-4-6-9-19/h4-6,8-9,13,17-18,21,30H,7,10-12,14-16H2,1-3H3,(H,24,32)/t17-,18+,21+/m1/s1	HYHIJLYQTCYSKX-LQWHRVPQSA-N	C23H34N6O4	458.555	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-23932;	;formula	C23H34N6O4
chebi:125636				3-(2-chloro-10-phenothiazinyl)-1-propanamine		ZTQZBABFEUDZFE-UHFFFAOYSA-N	290.813	C15H15ClN2S	InChI=1S/C15H15ClN2S/c16-11-6-7-15-13(10-11)18(9-3-8-17)12-4-1-2-5-14(12)19-15/h1-2,4-7,10H,3,8-9,17H2	C1=CC=C2C(=C1)N(C3=C(S2)C=CC(=C3)Cl)CCCN				lincs	LSM-37195;	;formula	C15H15ClN2S
chebi:114256				N4-cyclohexyl-N1-ethyl-N4-(2-pyridinylmethyl)benzene-1,4-disulfonamide		C20H27N3O4S2	InChI=1S/C20H27N3O4S2/c1-2-22-28(24,25)19-11-13-20(14-12-19)29(26,27)23(18-9-4-3-5-10-18)16-17-8-6-7-15-21-17/h6-8,11-15,18,22H,2-5,9-10,16H2,1H3	437.579	CCNS(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=CC=N2)C3CCCCC3	AKLBUCREYAAHGO-UHFFFAOYSA-N		chebi:35358		lincs	LSM-25716;	;formula	C20H27N3O4S2
chebi:75004				Tyr-Lys		309.36080	InChI=1S/C15H23N3O4/c16-8-2-1-3-13(15(21)22)18-14(20)12(17)9-10-4-6-11(19)7-5-10/h4-7,12-13,19H,1-3,8-9,16-17H2,(H,18,20)(H,21,22)/t12-,13-/m0/s1	L-tyrosyl-L-lysine	Tyrosyl-Lysine	AOLHUMAVONBBEZ-STQMWFEESA-N	NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O	tyrosyllysine	L-Tyr-L-Lys	C15H23N3O4	YK		chebi:46761		hmdb	HMDB29110;	;reaxys	3563389;	;formula	C15H23N3O4
chebi:98723				N-[(2S,3S,6R)-6-[2-[[(3,5-dichlorophenyl)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		InChI=1S/C21H28Cl2N2O5/c22-15-9-14(10-16(23)11-15)20(27)24-6-3-17-1-2-18(19(12-26)30-17)25-21(28)13-4-7-29-8-5-13/h9-11,13,17-19,26H,1-8,12H2,(H,24,27)(H,25,28)/t17-,18+,19-/m1/s1	BBKVVMQWFBDXMC-CEXWTWQISA-N	C1C[C@@H]([C@H](O[C@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NC(=O)C3CCOCC3	459.364	C21H28Cl2N2O5				lincs	LSM-10102;	;formula	C21H28Cl2N2O5
chebi:120917				2-[[1-(3-methoxyphenyl)-2-imidazolyl]thio]-N-(5-methyl-3-isoxazolyl)acetamide		344.390	CC1=CC(=NO1)NC(=O)CSC2=NC=CN2C3=CC(=CC=C3)OC	VPVUPMJTXCFVSR-UHFFFAOYSA-N	InChI=1S/C16H16N4O3S/c1-11-8-14(19-23-11)18-15(21)10-24-16-17-6-7-20(16)12-4-3-5-13(9-12)22-2/h3-9H,10H2,1-2H3,(H,18,19,21)	C16H16N4O3S				lincs	LSM-32360;	;formula	C16H16N4O3S
chebi:68283				microdiplodiasol		C[C@@]12Oc3cc(CO)cc(O)c3C(=O)[C@@]1(O)[C@@H](O)CC[C@@H]2O	(1S*,4S*,4aS*,9aR*)-1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one	C15H18O7	InChI=1S/C15H18O7/c1-14-10(18)2-3-11(19)15(14,21)13(20)12-8(17)4-7(6-16)5-9(12)22-14/h4-5,10-11,16-19,21H,2-3,6H2,1H3/t10-,11-,14-,15-/m0/s1	SCOQIJBVVKZZHE-GVARAGBVSA-N	310.29920		chebi:26878	chebi:51149	chebi:22743	chebi:35681		pmid	21244021;	;formula	C15H18O7
chebi:133108				clofencet-potassium		316.782	N=1N(C(=C(C(C1)=O)C(=O)[O-])CC)C2=CC=C(C=C2)Cl.[K+]	potassium 2-(4-chlorophenyl)-3-ethyl-5-oxo-2,5-dihydropyridazine-4-carboxylate	clofencet potassium salt	C13H10ClKN2O3	potassium 2-(p-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxo-4-pyridazinecarboxylate	NUUZKOFSZIWYSC-UHFFFAOYSA-M	InChI=1S/C13H11ClN2O3.K/c1-2-10-12(13(18)19)11(17)7-15-16(10)9-5-3-8(14)4-6-9;/h3-7H,2H2,1H3,(H,18,19);/q;+1/p-1	potassium 2-(4-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxo-4-pyridazinecarboxylate	potassium 2-(p-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxopyridazine-4-carboxylate	potassium 2-(4-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxopyridazine-4-carboxylate	clofencet potassium	potassium 2-(p-chlorophenyl)-3-ethyl-5-oxo-2,5-dihydropyridazine-4-carboxylate				cas	82697-71-0;	;pesticides	derivatives/clofencet-potassium;	;reaxys	14558338;	;formula	C13H10ClKN2O3
chebi:89757				TG(16:0/16:0/20:1(11Z))[iso3]		1-Palmitoyl-2-palmitoyl-3-eicosenoyl-glycerol	TG(52:1)	Triacylglycerol	861.413	(2R)-2,3-bis(hexadecanoyloxy)propyl (11Z)-icos-11-enoate	TG(16:0/16:0/20:1n9)	XRTUKMLVVRMOLM-PLYDGSRGSA-N	Tracylglycerol(52:1)	Tracylglycerol(16:0/16:0/20:1)	Tracylglycerol(16:0/16:0/20:1w9)	TG(16:0/16:0/20:1w9)	O([C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\\CCCCCCCC)C(=O)CCCCCCCCCCCCCCC	TAG(16:0/16:0/20:1w9)	InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h25-26,52H,4-24,27-51H2,1-3H3/b26-25-/t52-/m1/s1	Tracylglycerol(16:0/16:0/20:1n9)	TAG(16:0/16:0/20:1n9)	TAG(52:1)	TAG(16:0/16:0/20:1)	Triglyceride	TG(16:0/16:0/20:1)	C55H104O6		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05361;	;metacyc	Triacylglycerols;	;formula	C55H104O6;	;pmid	20671299
chebi:66133				kaempferol 7-O-(2,3-di-E-p-coumaroyl-alpha-L-rhamnopyranoside)		3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-deoxy-2,3-bis-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-alpha-L-mannopyranoside	MCRKSHUHZRIUDW-UHXFTNJJSA-N	InChI=1S/C39H32O14/c1-20-33(46)37(52-30(44)16-6-21-2-10-24(40)11-3-21)38(53-31(45)17-7-22-4-12-25(41)13-5-22)39(49-20)50-27-18-28(43)32-29(19-27)51-36(35(48)34(32)47)23-8-14-26(42)15-9-23/h2-20,33,37-43,46,48H,1H3/b16-6+,17-7+/t20-,33-,37+,38+,39-/m0/s1	C39H32O14	C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O)c3=O)[C@H](OC(=O)\\C=C\\c2ccc(O)cc2)[C@H](OC(=O)\\C=C\\c2ccc(O)cc2)[C@H]1O	724.66300		chebi:36087		reaxys	15775334;	;formula	C39H32O14;	;pmid	16378372
chebi:53660				4-chlorophenylhydrazine		142.58600	NNc1ccc(Cl)cc1	C6H7ClN2	N-(4-chlorophenyl)hydrazine	(4-chlorophenyl)hydrazine	XXNOGQJZAOXWAQ-UHFFFAOYSA-N	InChI=1S/C6H7ClN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2				beilstein	606843;	;cas	1073-69-4;	;pmid	10848923;	;formula	C6H7ClN2;	;reaxys	606843
chebi:84548				2-demethylmenaquinol-11		2-demethylmenaquinol-11	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(O)c2ccccc2c1O	DMKH2-11	2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]naphthalene-1,4-diol	WVRZWRAIHITKPI-SOKMHQJSSA-N	InChI=1S/C65H96O2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)47-48-61-49-64(66)62-45-13-14-46-63(62)65(61)67/h13-14,25,27,29,31,33,35,37,39,41,43,45-47,49,66-67H,15-24,26,28,30,32,34,36,38,40,42,44,48H2,1-12H3/b51-27+,52-29+,53-31+,54-33+,55-35+,56-37+,57-39+,58-41+,59-43+,60-47+	909.45650	demethylmenaquinol-11	C65H96O2		chebi:55437		pmid	7022156;	;formula	C65H96O2;	;metacyc	CPD-12120
chebi:101754				N-[(2S,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-4-fluoro-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide		488.565	HABLAPXLJDLSLY-MFEFFIJZSA-N	InChI=1S/C23H31F3N2O4S/c1-16(23(32-4)14-27(3)13-18-11-20(25)7-10-22(18)26)12-28(17(2)15-29)33(30,31)21-8-5-19(24)6-9-21/h5-11,16-17,23,29H,12-15H2,1-4H3/t16-,17+,23-/m0/s1	C23H31F3N2O4S	C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@H](CN(C)CC2=C(C=CC(=C2)F)F)OC		chebi:35358		lincs	LSM-13116;	;formula	C23H31F3N2O4S
chebi:49254				(9S,10S)-9,10-dihydroxystearic acid		InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m0/s1	(9S,10S)-dihydroxystearic acid	(S,S)-9,10-dihydroxystearic acid	C18H36O4	VACHUYIREGFMSP-IRXDYDNUSA-N	(9S,10S)-dihydroxdyoctadecanoic acid	316.47604	(9S,10S)-9,10-dihydroxyoctadecanoic acid	CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC(O)=O		chebi:28724		beilstein	1728018;	;kegg	C15988;	;formula	C18H36O4
chebi:70772				4-hydroxytryptophan		4-hydroxytryptophan	220.22460	C11H12N2O3	InChI=1S/C11H12N2O3/c12-7(11(15)16)4-6-5-13-8-2-1-3-9(14)10(6)8/h1-3,5,7,13-14H,4,12H2,(H,15,16)	NC(Cc1c[nH]c2cccc(O)c12)C(O)=O	QSHLMQDRPXXYEE-UHFFFAOYSA-N	4-hydroxy-DL-tryptophan	2-amino-3-(4-hydroxy-1H-indol-3-yl)propanoic acid		chebi:84194		cas	16533-77-0;	;lincs	LSM-36828;	;reaxys	482548;	;formula	C11H12N2O3;	;pmid	22770225
chebi:120413				(2S)-2-[[(3,5-dimethoxyphenyl)-oxomethyl]amino]-3-methylbutanoic acid [2-[(3-cyano-2-thiophenyl)amino]-2-oxoethyl] ester		C21H23N3O6S	InChI=1S/C21H23N3O6S/c1-12(2)18(24-19(26)14-7-15(28-3)9-16(8-14)29-4)21(27)30-11-17(25)23-20-13(10-22)5-6-31-20/h5-9,12,18H,11H2,1-4H3,(H,23,25)(H,24,26)/t18-/m0/s1	CC(C)[C@@H](C(=O)OCC(=O)NC1=C(C=CS1)C#N)NC(=O)C2=CC(=CC(=C2)OC)OC	445.491	ZFQXMQVJWYPPEU-SFHVURJKSA-N		chebi:23643		lincs	LSM-31856;	;formula	C21H23N3O6S
chebi:75638				holothurin A3(1-)		InChI=1S/C54H86O28S/c1-22-39(78-45-38(65)41(33(60)26(20-56)76-45)79-44-37(64)40(72-9)32(59)25(19-55)75-44)35(62)36(63)43(74-22)80-42-34(61)27(82-83(69,70)71)21-73-46(42)77-31-13-15-50(6)24-18-30(58)54-47(66)81-52(8,29(57)12-14-48(2,3)67)53(54,68)17-16-51(54,7)23(24)10-11-28(50)49(31,4)5/h18,22-23,25-28,30-46,55-56,58-65,67-68H,10-17,19-21H2,1-9H3,(H,69,70,71)/p-1/t22-,23-,25-,26-,27-,28+,30+,31+,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,50-,51+,52+,53+,54?/m1/s1	1214.30100	(3beta,12alpha,13xi)-12,17,25-trihydroxy-18,22-dioxo-18,20-epoxylanost-9(11)-en-3-yl 3-O-methyl-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-6-deoxy-beta-D-glucopyranosyl-(1->2)-4-O-sulfonato-beta-D-xylopyranoside	C54H85O28S	[H][C@]1(O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](CO[C@@]1([H])O[C@H]1CC[C@]2(C)C3=C[C@H](O)C45C(=O)O[C@@](C)(C(=O)CCC(C)(C)O)[C@@]4(O)CC[C@@]5(C)[C@]3([H])CC[C@@]2([H])C1(C)C)OS([O-])(=O)=O	FMMWZTLBFOGILB-AYCVDNBDSA-M		chebi:58958		formula	C54H85O28S
chebi:51632				indol-5-one		5H-indol-5-one	CHCVONSEJKYYBG-UHFFFAOYSA-N	InChI=1S/C8H5NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5H	C8H5NO	131.13144	O=C1C=CC2=NC=CC2=C1		chebi:51623		formula	C8H5NO
chebi:123595				1-[(2S,3R,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2-fluorophenyl)urea		FXQPIHLBIKTXQP-CDHQVMDDSA-N	InChI=1S/C21H25ClFN3O5S/c22-14-5-8-16(9-6-14)32(29,30)24-12-11-15-7-10-19(20(13-27)31-15)26-21(28)25-18-4-2-1-3-17(18)23/h1-6,8-9,15,19-20,24,27H,7,10-13H2,(H2,25,26,28)/t15-,19-,20-/m1/s1	C1C[C@H]([C@H](O[C@H]1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CO)NC(=O)NC3=CC=CC=C3F	485.959	C21H25ClFN3O5S				lincs	LSM-35037;	;formula	C21H25ClFN3O5S
chebi:105210				3-phenyl-2-sulfanylidene-1H-benzofuro[3,2-d]pyrimidin-4-one		294.329	InChI=1S/C16H10N2O2S/c19-15-14-13(11-8-4-5-9-12(11)20-14)17-16(21)18(15)10-6-2-1-3-7-10/h1-9H,(H,17,21)	QBIYLKSPXQONML-UHFFFAOYSA-N	C1=CC=C(C=C1)N2C(=O)C3=C(C4=CC=CC=C4O3)NC2=S	C16H10N2O2S				lincs	LSM-16573;	;formula	C16H10N2O2S
chebi:107565				N-[(2,1,3-benzothiadiazol-4-ylamino)-sulfanylidenemethyl]-4-methylbenzamide		C15H12N4OS2	CC1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=CC3=NSN=C32	InChI=1S/C15H12N4OS2/c1-9-5-7-10(8-6-9)14(20)17-15(21)16-11-3-2-4-12-13(11)19-22-18-12/h2-8H,1H3,(H2,16,17,20,21)	328.415	QFNOALBMEJDQKY-UHFFFAOYSA-N				lincs	LSM-18921;	;formula	C15H12N4OS2
chebi:87010				1-linoleoyl-2-acylglycerolipid		1-linoleoyl-2-acylglycerolipids	a 1-[(9Z,12Z)-octadecdienoyl]-2-acyl-glycerolipid	C22H36O5R2	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O	1-[(9Z,12Z)-octadec-9,12-dienoyl]-2-acylglycerolipid	1-[(9Z,12Z)-octadec-9,12-dienoyl]-2-acylglycerolipids		chebi:33308		metacyc	1-Linoleoyl-2-acyl-glycerolipids;	;formula	C22H36O5R2
chebi:102226				(2R,3R,3aS,9bS)-N-(cyclopropylmethyl)-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-(4-oxanylmethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C1CC1CNC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CC(=CC=C5)F)[C@H]3N2CC6CCOCC6)CO	InChI=1S/C28H34FN3O4/c29-20-3-1-2-19(12-20)21-6-7-24-25-22(15-31(24)28(21)35)23(16-33)26(27(34)30-13-17-4-5-17)32(25)14-18-8-10-36-11-9-18/h1-3,6-7,12,17-18,22-23,25-26,33H,4-5,8-11,13-16H2,(H,30,34)/t22-,23-,25+,26-/m1/s1	495.587	QQHZYPMPDOLVNZ-VHCQPULKSA-N	C28H34FN3O4				lincs	LSM-13582;	;formula	C28H34FN3O4
chebi:89365				PG(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		PG(18:2n6/22:6n3)	819.057	GMXYXYLCBAOPHA-KNVYJNGISA-N	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid	Phosphatidylglycerol(18:2w6/22:6w3)	PG(18:2/22:6)	Phosphatidylglycerol(18:2n6/22:6n3)	GPG(18:2n6/22:6n3)	GPG(18:2w6/22:6w3)	Phosphatidylglycerol(40:8)	C46H75O10P	Phosphatidylglycerol(18:2/22:6)	1-(9Z,12Z-Octadecadienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	PG(18:2w6/22:6w3)	1-Linoleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol	PG(40:8)	InChI=1S/C46H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26,28,32,34,43-44,47-48H,3-4,6,8-10,15-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,34-32-/t43-,44+/m0/s1	GPG(18:2/22:6)	GPG(40:8)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O		chebi:17517		hmdb	HMDB10659;	;pmid	20671299;	;formula	C46H75O10P
chebi:87692				mesylmethyl(benzyl)sulfone		C=1(C=CC=CC1)CS(=O)(=O)CS(=O)(=O)C	{[(methanesulfonyl)methanesulfonyl]methyl}benzene	248.322	YMEITWSIAATQMM-UHFFFAOYSA-N	C9H12O4S2	InChI=1S/C9H12O4S2/c1-14(10,11)8-15(12,13)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3				reaxys	2275526;	;formula	C9H12O4S2
chebi:96939				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-2-naphthalenesulfonamide		QVHCTLOUCAXGOY-WZOHSFFVSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC4=CC=CC=C4C=C3)N=N2)[C@H](C)CO	C26H35N5O5S	529.654	InChI=1S/C26H35N5O5S/c1-19-14-31(20(2)17-32)26(33)9-6-12-30-15-23(27-28-30)18-36-25(19)16-29(3)37(34,35)24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13,15,19-20,25,32H,6,9,12,14,16-18H2,1-3H3/t19-,20+,25+/m0/s1				lincs	LSM-8318;	;formula	C26H35N5O5S
chebi:77759				lejimalide B		N-{(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-24-oxooxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dien-1-yl}-N(2)-formyl-L-serinamide	C41H60N2O7	692.92430	InChI=1S/C41H60N2O7/c1-29-14-12-18-36(48-8)17-11-10-16-33(5)39(34(6)23-22-32(4)26-42-40(46)38(27-44)43-28-45)50-41(47)35(7)24-30(2)20-21-31(3)25-37(49-9)19-13-15-29/h10-11,13-17,20-25,28,30,33,36-39,44H,12,18-19,26-27H2,1-9H3,(H,42,46)(H,43,45)/b15-13+,16-10+,17-11+,21-20+,29-14-,31-25+,32-22+,34-23+,35-24+/t30-,33+,36-,37+,38+,39+/m1/s1	YVOFDUHVTLZRBY-CLRFZDQZSA-N	CO[C@H]1CC\\C=C(\\C)/C=C/C[C@H](OC)\\C=C(/C)\\C=C\\[C@@H](C)\\C=C(C)\\C(=O)O[C@@H]([C@@H](C)\\C=C\\C=C\\1)C(\\C)=C\\C=C(/C)CNC(=O)[C@H](CO)NC=O		chebi:24079	chebi:25106	chebi:25698		cas	117582-92-0;	;reaxys	9377649;	;formula	C41H60N2O7
chebi:105612				2-chloro-N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)acetamide		InChI=1S/C11H11ClN2O3/c1-2-14-8-4-3-7(13-10(15)6-12)5-9(8)17-11(14)16/h3-5H,2,6H2,1H3,(H,13,15)	MOXIZUOIEDHYCB-UHFFFAOYSA-N	C11H11ClN2O3	254.670	CCN1C2=C(C=C(C=C2)NC(=O)CCl)OC1=O				lincs	LSM-16975;	;formula	C11H11ClN2O3
chebi:79508				17-Hydroxy-3-oxo-19-nor-5beta,17alpha-pregnane-21-carboxylic acid, gamma-lactone		C21H30O3	JSXFOYUNEYPEME-PEPVMSLBSA-N	InChI=1S/C21H30O3/c1-20-9-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(20)7-10-21(20)11-8-19(23)24-21/h13,15-18H,2-12H2,1H3/t13-,15+,16-,17-,18+,20+,21-/m1/s1	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@H]34)[C@@H]1CC[C@@]21CCC(=O)O1	330.46110		chebi:26766		kegg	C14984;	;formula	C21H30O3
chebi:104937				2-methoxy-N-[[2-(1-piperidinyl)anilino]-sulfanylidenemethyl]benzamide		COC1=CC=CC=C1C(=O)NC(=S)NC2=CC=CC=C2N3CCCCC3	369.482	InChI=1S/C20H23N3O2S/c1-25-18-12-6-3-9-15(18)19(24)22-20(26)21-16-10-4-5-11-17(16)23-13-7-2-8-14-23/h3-6,9-12H,2,7-8,13-14H2,1H3,(H2,21,22,24,26)	C20H23N3O2S	XBARDXREAOSKED-UHFFFAOYSA-N				lincs	LSM-16300;	;formula	C20H23N3O2S
chebi:81423				Fortimicin AO		353.36880	C13H27N3O8	InChI=1S/C13H27N3O8/c1-16-6-10(21)8(19)4(14)12(11(6)22)24-13-5(15)9(20)7(18)3(2-17)23-13/h3-13,16-22H,2,14-15H2,1H3/t3-,4+,5-,6+,7-,8+,9-,10+,11-,12-,13-/m1/s1	CN[C@H]1[C@H](O)[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O	KWFHTRCEUOZBDZ-IXMAVWSQSA-N				kegg	C17972;	;formula	C13H27N3O8
chebi:82526				n-Propyl carbamate		InChI=1S/C4H9NO2/c1-2-3-7-4(5)6/h2-3H2,1H3,(H2,5,6)	CCCOC(N)=O	C4H9NO2	YNTOKMNHRPSGFU-UHFFFAOYSA-N	103.11980		chebi:23003		cas	627-12-3;	;kegg	C19514;	;formula	C4H9NO2
chebi:108703				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	InChI=1S/C31H39F3N4O5/c1-19-16-38(20(2)18-39)29(41)25-15-24(35-28(40)21-7-5-4-6-8-21)13-14-26(25)43-27(19)17-37(3)30(42)36-23-11-9-22(10-12-23)31(32,33)34/h9-15,19-21,27,39H,4-8,16-18H2,1-3H3,(H,35,40)(H,36,42)/t19-,20+,27-/m1/s1	AZWNSNCWAAAZSD-IOKPGSKQSA-N	604.662	C31H39F3N4O5				lincs	LSM-20102;	;formula	C31H39F3N4O5
chebi:110746				2-methoxy-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		485.577	LMAOWKPBCKGOJC-BSRJHKFKSA-N	InChI=1S/C25H35N5O5/c1-17-11-30(12-19-9-26-16-27-10-19)18(2)14-35-22-7-6-20(28-24(31)15-33-4)8-21(22)25(32)29(3)13-23(17)34-5/h6-10,16-18,23H,11-15H2,1-5H3,(H,28,31)/t17-,18-,23-/m0/s1	C25H35N5O5	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3		chebi:24995		lincs	LSM-22190;	;formula	C25H35N5O5
chebi:86182				1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-2-hexadecanoyl-sn-glycero-3-phosphocholine		CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C	1-Docosahexaenoyl-2-palmitoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(22:6n3/16:0)	C46H80NO8P	YALZVLCVXOASDL-FZGNBNATSA-N	PC(22:6n3/16:0)	InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27-28,32,34,44H,6-7,9,11-13,15,17-19,22,25-26,29-31,33,35-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,28-27-,34-32-/t44-/m1/s1	806.10310	Phosphatidylcholine(22:6w3/16:0)	PC(22:6w3/16:0)	GPCho(22:6w3/16:0)	GPCho(22:6n3/16:0)	PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0)		chebi:64519		hmdb	HMDB08725;	;formula	C46H80NO8P;	;lipid_maps_instance	LMGP01011116
chebi:97715				LSM-9094		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@H]4CCCN4C)[C@@H](C)CO	InChI=1S/C29H39N3O4/c1-20-16-32(21(2)18-33)28(34)25-13-8-7-12-24(25)23-11-6-5-10-22(23)19-36-27(20)17-31(4)29(35)26-14-9-15-30(26)3/h5-8,10-13,20-21,26-27,33H,9,14-19H2,1-4H3/t20-,21-,26+,27+/m0/s1	PIMBJQHAALXIRA-YXVKNGOVSA-N	C29H39N3O4	493.639				lincs	LSM-9094;	;formula	C29H39N3O4
chebi:102737				N-[(4S,7R,8S)-5-[1,3-benzodioxol-5-yl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		561.649	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC4=C(C=C3)OCO4)C	C27H35N3O8S	UZJARJIYRQCXCT-FUMQJTLXSA-N	InChI=1S/C27H35N3O8S/c1-6-39(33,34)28-20-8-10-22-21(12-20)27(32)29(4)14-25(35-5)17(2)13-30(18(3)15-36-22)26(31)19-7-9-23-24(11-19)38-16-37-23/h7-12,17-18,25,28H,6,13-16H2,1-5H3/t17-,18+,25-/m1/s1		chebi:24995		lincs	LSM-14083;	;formula	C27H35N3O8S
chebi:80532				3-Dehydro-2-deoxyecdysone		C27H42O5	C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	446.61940	PDQPHVPWJVSDEA-IHTFJKPZSA-N	InChI=1S/C27H42O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-16,18-19,21-22,29,31-32H,6-14H2,1-5H3/t16-,18+,19-,21-,22+,25+,26+,27+/m0/s1		chebi:3098		kegg	C16497;	;formula	C27H42O5
chebi:79591				6beta-Fluoro-5alpha-hydroxypregnane-3,20-dione		C21H31FO3	CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](F)[C@@]4(O)CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	QGTYZUYXCSOOSC-RENSIRAGSA-N	350.46740	InChI=1S/C21H31FO3/c1-12(23)15-4-5-16-14-10-18(22)21(25)11-13(24)6-9-20(21,3)17(14)7-8-19(15,16)2/h14-18,25H,4-11H2,1-3H3/t14-,15+,16-,17-,18+,19+,20+,21-/m0/s1				kegg	C15071;	;formula	C21H31FO3
chebi:68313				crinamabine Trifluoroacetic acid		InChI=1S/C16H19NO5.C2HF3O2/c18-11-1-2-16(20)15(14(11)19)3-4-17(16)7-9-5-12-13(6-10(9)15)22-8-21-12;3-2(4,5)1(6)7/h5-6,11,14,18-20H,1-4,7-8H2;(H,6,7)/t11-,14-,15+,16-;/m0./s1	UBPSZAPZJVBEAU-CHIYLFTISA-N	C18H20F3NO7	419.34910	OC(=O)C(F)(F)F.O[C@H]1CC[C@@]2(O)N3CC[C@]2([C@H]1O)c1cc2OCOc2cc1C3				pmid	21314165;	;formula	C18H20F3NO7
chebi:123860				4-(dimethylamino)-N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	548.759	C30H52N4O5	InChI=1S/C30H52N4O5/c1-22-19-34(23(2)21-35)30(37)26-18-25(32(6)7)14-15-27(26)39-24(3)12-9-10-17-38-28(22)20-33(8)29(36)13-11-16-31(4)5/h14-15,18,22-24,28,35H,9-13,16-17,19-21H2,1-8H3/t22-,23-,24-,28+/m1/s1	FCDOAUZTELHSSL-MUCKBHKGSA-N		chebi:24995		lincs	LSM-35302;	;formula	C30H52N4O5
chebi:96401				(8R,9R)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		XBPVHNZVBFLVIV-REHUZNOOSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)[C@H](C)CO	501.619	C26H39N5O5	InChI=1S/C26H39N5O5/c1-19-14-30(20(2)17-32)25(33)9-5-10-31-22(13-27-28-31)18-36-24(19)16-29(3)15-21-7-4-8-23-26(21)35-12-6-11-34-23/h4,7-8,13,19-20,24,32H,5-6,9-12,14-18H2,1-3H3/t19-,20-,24+/m1/s1		chebi:24995		lincs	LSM-7780;	;formula	C26H39N5O5
chebi:116669				4-(methoxymethyl)-6-methyl-2-(2-methylanilino)-3-pyridinecarbonitrile		C16H17N3O	CC1=CC=CC=C1NC2=C(C(=CC(=N2)C)COC)C#N	IMDGJVXCNFBHOK-UHFFFAOYSA-N	InChI=1S/C16H17N3O/c1-11-6-4-5-7-15(11)19-16-14(9-17)13(10-20-3)8-12(2)18-16/h4-8H,10H2,1-3H3,(H,18,19)	267.326		chebi:18379		lincs	LSM-28124;	;formula	C16H17N3O
chebi:28731		chebi:14305	chebi:5343	chebi:24237		gibberellin A19		GA19	VNCQCPQAMDQEBY-YTJHIPEWSA-N	4a-formyl-7alpha-hydroxy-1-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid	Gibberellin 19	362.41684	InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C(O)=O	C20H26O6	(1S,2S,3S,4R,8R,9R,12S)-8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid	Gibberellin A19		chebi:35692	chebi:20859		kegg	C02034;	;hmdb	HMDB36896;	;formula	C20H26O6;	;cas	6980-44-5;	;reaxys	2784710;	;knapsack	C00000019;	;pmid	12231850	21726716	24318057	24100624
chebi:31756				L-Prolyl-[pcp]		[*]SC(=O)[C@@H]1CCCN1	C5H8NOSR	L-Prolyl-[pcp]				kegg	C12470;	;formula	C5H8NOSR
chebi:35650				dendrobane		[H][C@@]12CC[C@@]3([H])[C@H]4CO[C@H]([C@H]4C(C)C)[C@@]([H])(N(C)C1)[C@@]23C	C16H27NO	InChI=1S/C16H27NO/c1-9(2)13-11-8-18-14(13)15-16(3)10(7-17(15)4)5-6-12(11)16/h9-15H,5-8H2,1-4H3/t10-,11-,12+,13+,14-,15-,16+/m1/s1	dendrobane	249.39172	VNAJNLDGWVFACK-LUWMMQMLSA-N				formula	C16H27NO
chebi:109522				[1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-piperidinyl]-[4-(1-piperidinyl)-1-piperidinyl]methanone		CC1=C(C(=NO1)C)S(=O)(=O)N2CCC(CC2)C(=O)N3CCC(CC3)N4CCCCC4	C21H34N4O4S	InChI=1S/C21H34N4O4S/c1-16-20(17(2)29-22-16)30(27,28)25-14-6-18(7-15-25)21(26)24-12-8-19(9-13-24)23-10-4-3-5-11-23/h18-19H,3-15H2,1-2H3	438.586	ZUGPWZFCZDOZIC-UHFFFAOYSA-N				lincs	LSM-20920;	;formula	C21H34N4O4S
chebi:76001				(R)-laudanine(1+)		InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/p+1/t16-/m1/s1	MPYHGNAJOKCMAQ-MRXNPFEDSA-O	344.42470	(R)-laudanine	C20H26NO4	COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1O	(1R)-1-(3-hydroxy-4-methoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium		chebi:76102		pmid	15353584;	;formula	C20H26NO4
chebi:118307				1-(1,3-benzodioxol-5-yl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]urea		C1C[C@@H]([C@H](O[C@H]1CC(=O)N2CCN(CC2)C3=CC=CC=C3)CO)NC(=O)NC4=CC5=C(C=C4)OCO5	GZDPKZCGLLNMKC-ZFGGDYGUSA-N	C26H32N4O6	InChI=1S/C26H32N4O6/c31-16-24-21(28-26(33)27-18-6-9-22-23(14-18)35-17-34-22)8-7-20(36-24)15-25(32)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-6,9,14,20-21,24,31H,7-8,10-13,15-17H2,(H2,27,28,33)/t20-,21+,24-/m1/s1	496.556				lincs	LSM-29756;	;formula	C26H32N4O6
chebi:74160				C24:1-sphinganine		650.11330	C24:1-dihydrosphingosine	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O	C42H83NO3	N-tetracosenoylsphinganine		chebi:31488		formula	C42H83NO3
chebi:101677				LSM-13040		MBUIMBFODARIMW-AZOUXBGGSA-N	C26H29F2N3O3	InChI=1S/C26H29F2N3O3/c1-30-22-13-31-21(8-7-19(26(31)34)16-5-3-2-4-6-16)24(30)23(20(22)14-32)25(33)29-12-15-9-17(27)11-18(28)10-15/h5,7-11,20,22-24,32H,2-4,6,12-14H2,1H3,(H,29,33)/t20-,22-,23+,24+/m1/s1	CN1[C@@H]2CN3C(=CC=C(C3=O)C4=CCCCC4)[C@H]1[C@H]([C@@H]2CO)C(=O)NCC5=CC(=CC(=C5)F)F	469.525		chebi:46770		lincs	LSM-13040;	;formula	C26H29F2N3O3
chebi:109975				N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3=CC=CC=C3)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	InChI=1S/C30H37N3O5/c1-21-18-33(22(2)20-34)30(36)26-16-24(11-7-10-23-8-5-4-6-9-23)17-31-28(26)38-27(21)19-32(3)29(35)25-12-14-37-15-13-25/h4-6,8-9,16-17,21-22,25,27,34H,10,12-15,18-20H2,1-3H3/t21-,22-,27-/m0/s1	C30H37N3O5	519.633	NEJWGONYBYROJQ-BERHBOFZSA-N		chebi:35618		lincs	LSM-21402;	;formula	C30H37N3O5
chebi:32620				L-leucinium		C6H14NO2	ROHFNLRQFUQHCH-YFKPBYRVSA-O	InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t5-/m0/s1	CC(C)C[C@H]([NH3+])C(O)=O	L-leucine cation	132.18090	L-leucinium	(1S)-1-carboxy-3-methylbutan-1-aminium		chebi:32628		formula	C6H14NO2
chebi:15807		chebi:12386	chebi:10421	chebi:22817		beta-L-arabinose 1-phosphate		O[C@H]1CO[C@H](OP(O)(O)=O)[C@H](O)[C@H]1O	beta-L-arabinopyranose 1-(dihydrogen phosphate)	InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5+/m0/s1	1-O-phosphono-beta-L-arabinopyranose	beta-L-Arabinose 1-phosphate	230.10980	C5H11O8P	ILXHFXFPPZGENN-QMKXCQHVSA-N		chebi:35423		kegg	C03906;	;formula	C5H11O8P
chebi:121756				2-[3-(3-chlorophenyl)-5-isoxazolyl]-1-hydroxy-4H-1,2,4-benzotriazin-3-one		QAIWDUVAMGXTMG-UHFFFAOYSA-N	C16H11ClN4O3	InChI=1S/C16H11ClN4O3/c17-11-5-3-4-10(8-11)13-9-15(24-19-13)20-16(22)18-12-6-1-2-7-14(12)21(20)23/h1-9,23H,(H,18,22)	342.737	C1=CC=C2C(=C1)NC(=O)N(N2O)C3=CC(=NO3)C4=CC(=CC=C4)Cl				lincs	LSM-33199;	;formula	C16H11ClN4O3
chebi:15695		chebi:41895	chebi:4084	chebi:42712	chebi:12887		D-4-hydroxyphenylglycine		D-N-(4-Hydroxyphenyl)glycine	LJCWONGJFPCTTL-SSDOTTSWSA-N	(2R)-amino(4-hydroxyphenyl)acetic acid	4-HYDROXYPHENYLGLYCINE	C8H9NO3	InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1	N[C@@H](C(O)=O)c1ccc(O)cc1	D-4-Hydroxyphenylglycine	(R)-alpha-Amino-4-hydroxybenzeneacetic acid	167.16200		chebi:50418		pmid	22307823	7716788	20140718	22515657;	;pdbechem	DGH	GHP;	;kegg	C03493;	;formula	C8H9NO3;	;cas	22818-40-2;	;patent	US4260684;	;reaxys	6056393;	;metacyc	D-4-HYDROXYPHENYLGLYCINE
chebi:73043				3-hydroxy-cis-5-octenoylcarnitine		301.37860	InChI=1S/C15H27NO5/c1-5-6-7-8-12(17)9-15(20)21-13(10-14(18)19)11-16(2,3)4/h6-7,12-13,17H,5,8-11H2,1-4H3/b7-6-	3-{[(5Z)-3-hydroxyoct-5-enoyl]oxy}-4-(trimethylammonio)butanoate	CC\\C=C/CC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	C15H27NO5	(Z)-3-hydroxy-5-octenoylcarnitine	3-{[(5Z)-3-hydroxyoct-5-enoyl]oxy}-4-(trimethylazaniumyl)butanoate	YVCSXKPTXFIUHA-SREVYHEPSA-N		chebi:33308	chebi:17387		pmid	23315938;	;formula	C15H27NO5
chebi:25789				hexenedioic acid		hexenedioic acids		chebi:35692		formula	
chebi:77981				vancomycin aglycone(1-)		vancomycin aglycone	C53H51Cl2N8O17	JHIKFOISFAQTJQ-YZANBJIASA-M	(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-{[(2R)-4-methyl-2-(methylazaniumyl)pentanoyl]amino}-48-oxido-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylate	1142.92200	C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3[O-])c(Cl)c2	InChI=1S/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/p-1/t29-,30+,39-,40-,41+,42-,43+,44-,45-/m1/s1				formula	C53H51Cl2N8O17
chebi:51849				beta-ketoester		beta-keto ester	beta-keto-ester	beta-ketoesters		chebi:51847		formula	
chebi:121026				LSM-32469		DQRYPKSDSOPAQQ-UHFFFAOYSA-N	InChI=1S/C9H8N4O5/c14-10-8-7(12-18-9(8)11-15)5-1-3-6(4-2-5)13(16)17/h1-4,10,14H,11H2	252.184	C1=CC(=CC=C1C2=NOC(=C2NO)[NH2+][O-])[N+](=O)[O-]	C9H8N4O5				lincs	LSM-32469;	;formula	C9H8N4O5
chebi:53408				poly[(S)-lactic acid]		poly(L-lactic acid)	(C4H8O3)n	Poly(lactic acid)	poly{oxy[(1S)-1-methyl-2-oxoethane-1,2-diyl]}	Poly-L-lactic acid	PLLA	poly[(+)-lactic acid]	poly((S)-lactic acid)	poly[(2S)-2-hydroxypropanoate]	L-Lactic acid homopolymer	(2S)-2-Hydroxypropanoic acid homopolymer		chebi:53407		beilstein	10241256	8187812	9117964;	;cas	26811-96-1;	;formula	(C4H8O3)n
chebi:63136				[6)-alpha-D-Glcp-(1->4)-alpha-D-Neup5,7Ac2-(2->]n		[6)-alpha-D-Glc-(1->4)-alpha-D-Neu5,7Ac2-(2->]n	495.43190	C19H29NO14	[6)-alpha-D-glucosyl-(1->4)-5,7-diacetyl-alpha-D-neuraminosyl-(2->]n				pmid	17376859;	;formula	C19H29NO14
chebi:127419				[(3aS,4S,9bS)-1-(2-methylphenyl)sulfonyl-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		KDGAGFWVUZIURT-RWUBSVTLSA-N	458.574	C27H26N2O3S	InChI=1S/C27H26N2O3S/c1-19-7-5-6-10-26(19)33(31,32)29-16-15-22-25(18-30)28-24-14-13-21(17-23(24)27(22)29)12-11-20-8-3-2-4-9-20/h2-10,13-14,17,22,25,27-28,30H,15-16,18H2,1H3/t22-,25+,27-/m0/s1	CC1=CC=CC=C1S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C#CC5=CC=CC=C5)N[C@@H]3CO				lincs	LSM-38977;	;formula	C27H26N2O3S
chebi:585948		chebi:49383	chebi:4996		felodipine		felodipinum	ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate	384.25400	InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3	felodipina	CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC	3-ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate	(+-)-ethyl methyl 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate	FELODIPINE	RZTAMFZIAATZDJ-UHFFFAOYSA-N	C18H19Cl2NO4	felodipine	4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid ethyl methyl ester		chebi:23697	chebi:23990	chebi:25248		wikipedia	Felodipine;	;lincs	LSM-1447;	;kegg	D00319;	;pdbechem	225;	;formula	C18H19Cl2NO4	384.25400;	;drugbank	DB01023;	;cas	72509-76-3;	;patent	US4264611	EP7293;	;reaxys	4331472;	;pmid	18457386
chebi:61849				beta-D-ribosyl-(1->1)-D-ribitol-5-phosphate		JWGOVVCXUKJSKW-DWMNMWHPSA-N	InChI=1S/C10H21O12P/c11-1-6-8(15)9(16)10(22-6)20-2-4(12)7(14)5(13)3-21-23(17,18)19/h4-16H,1-3H2,(H2,17,18,19)/t4-,5+,6+,7-,8+,9+,10+/m0/s1	5-O-phosphono-1-O-beta-D-ribofuranosyl-D-ribitol	C10H21O12P	364.24030	OC[C@H]1O[C@@H](OC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)[C@H](O)[C@@H]1O				formula	C10H21O12P
chebi:21984				O(3)-(pantetheinylphospho)-L-serine		(2R)-4-((2S)-2-amino-2-carboxyethyl)phosphonato-2-hydroxy-N-[3-(2-mercaptoethyl)amino-3-oxopropyl]-3,3-dimethylbutanamide	O3-phosphopantetheine-L-serine		chebi:26073		formula	
chebi:77136				1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(3-)		964.08560	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(3-)	InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)46(43(51)45(47)53)62-64(54,55)56/h11,13,17,19,22,24,28,30,39,42-47,50-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/p-3/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43+,44-,45-,46+,47+/m1/s1	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate	1-stearoyl-2-arachidonoyl-phosphatidylinositol 4-phosphate(3-)	C47H81O16P2	ROKMWIUSHIHOGI-BWTMTLBLSA-K	(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propyl (1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonatooxy)cyclohexyl phosphate		chebi:58178		formula	C47H81O16P2
chebi:19688				2-methyladenosine		2-methyladenosine	m(2)a	InChI=1S/C11H15N5O4/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(19)7(18)5(2-17)20-11/h3,5,7-8,11,17-19H,2H2,1H3,(H2,12,14,15)/t5-,7-,8-,11-/m1/s1	C11H15N5O4	Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	281.26790	IQZWKGWOBPJWMX-IOSLPCCCSA-N		chebi:25273		cas	16526-56-0;	;pmid	4552900	7255186	15207808	11782521;	;formula	C11H15N5O4;	;reaxys	40816
chebi:4393				(-)-demecolcine		demecolcine	InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1	CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc12	demecolcinum	371.42690	N-methyl-N-deacetylcolchicine	N-methyl-N-desacetylcolchicine	NNJPGOLRFBJNIW-HNNXBMFYSA-N	demecolcina	N-deacetyl-N-methylcolchicine	C21H25NO5	Santavy's substance F	Reichstein's F	Colcemid	(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydrobenzo[a]heptalen-9(5H)-one	(-)-colchamine	N-desacetyl-N-methylcolchicine				wikipedia	Demecolcine;	;lincs	LSM-6590;	;kegg	C11250;	;formula	C21H25NO5;	;cas	477-30-5;	;patent	DE936268;	;pmid	20082301	7720099	2977921	22394737	2329167	7237451	1061646	7887202;	;knapsack	C00027138;	;reaxys	2822892
chebi:83511				2-methyl-4-amino-6-methoxy-s-triazine		COc1nc(C)nc(N)n1	4-methoxy-6-methyl-1,3,5-triazin-2-amine	C5H8N4O	140.14320	NXFQWRWXEYTOTK-UHFFFAOYSA-N	CV 399	InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)		chebi:35618		cas	1668-54-8;	;pmid	5464140	4393359;	;formula	C5H8N4O;	;reaxys	608250
chebi:126637				1-[(1S)-1'-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-1-propanone		XDANQGKQJDFUGD-XMMPIXPASA-N	C28H34ClN3O3	CCC(=O)N1CC2(CCN(CC2)CC3=CC=C(C=C3)Cl)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C	InChI=1S/C28H34ClN3O3/c1-4-25(34)32-18-28(11-13-31(14-12-28)16-19-5-7-20(29)8-6-19)26-22-10-9-21(35-3)15-23(22)30(2)27(26)24(32)17-33/h5-10,15,24,33H,4,11-14,16-18H2,1-3H3/t24-/m1/s1	496.042				lincs	LSM-38200;	;formula	C28H34ClN3O3
chebi:96085				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		InChI=1S/C25H34N6O5/c1-17-12-31(18(2)15-32)25(34)21-8-19(20-9-26-16-27-10-20)11-28-24(21)36-22(17)13-29(3)23(33)14-30-4-6-35-7-5-30/h8-11,16-18,22,32H,4-7,12-15H2,1-3H3/t17-,18+,22-/m0/s1	498.576	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@H]1CN(C)C(=O)CN4CCOCC4)[C@H](C)CO	C25H34N6O5	KCOGFDLBSVUITM-SVMVAKDDSA-N				lincs	LSM-7464;	;formula	C25H34N6O5
chebi:88951				DG(20:0/20:4(8Z,11Z,14Z,17Z)/0:0)		DAG(20:0/20:4)	Diacylglycerol(20:0/20:4)	DG(20:0/20:4)	Diacylglycerol(20:0/20:4n3)	C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	(2S)-1-hydroxy-3-(icosanoyloxy)propan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,41,44H,3-5,7,9-11,13,15-17,19,21-23,25,27-40H2,1-2H3/b8-6-,14-12-,20-18-,26-24-/t41-/m0/s1	Diacylglycerol	Diglyceride	C43H76O5	1-Arachidonyl-2-eicsoatetraenoyl-sn-glycerol	KDXHNRWONDZYJK-OXOIWVRZSA-N	DAG(40:4)	673.062	Diacylglycerol(20:0/20:4w3)	Diacylglycerol(40:4)	DG(40:4)	1-Arachidonyl-2-eicsoate	DAG(20:0/20:4w3)	DG(20:0/20:4w3)	DG(20:0/20:4n3)	1-Arachidonyl-2-eicsoic acid	DAG(20:0/20:4n3)		chebi:18035		hmdb	HMDB07374;	;pmid	20671299;	;formula	C43H76O5
chebi:107275				(8R)-3-[3-[[2-(4-chlorophenoxy)-1-oxoethyl]amino]phenyl]-7-(1-oxo-3,3-diphenylpropyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide		C36H33ClN4O5	BGXZPXNTQICWOW-NQUIPPIDSA-N	InChI=1S/C36H33ClN4O5/c37-27-14-16-29(17-15-27)45-22-33(42)39-28-13-7-12-26(18-28)31-20-36(46-40-31)21-32(35(38)44)41(23-36)34(43)19-30(24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-18,30,32H,19-23H2,(H2,38,44)(H,39,42)/t32-,36?/m1/s1	C1[C@@H](N(CC12CC(=NO2)C3=CC(=CC=C3)NC(=O)COC4=CC=C(C=C4)Cl)C(=O)CC(C5=CC=CC=C5)C6=CC=CC=C6)C(=O)N	637.125				lincs	LSM-18629;	;formula	C36H33ClN4O5
chebi:80678				Kreysigine		COc1cc2CCN(C)C3CCc4cc(OC)c(OC)c(OC)c4-c(c1O)c23	InChI=1S/C22H27NO5/c1-23-9-8-13-10-15(25-2)20(24)19-17(13)14(23)7-6-12-11-16(26-3)21(27-4)22(28-5)18(12)19/h10-11,14,24H,6-9H2,1-5H3	385.45350	C22H27NO5	SXGHNTVPXYHQSN-UHFFFAOYSA-N				kegg	C16714;	;formula	C22H27NO5
chebi:117207				5-[[(4-methylphenyl)hydrazo]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione		336.345	InChI=1S/C18H16N4O3/c1-12-7-9-13(10-8-12)21-19-11-15-16(23)20-18(25)22(17(15)24)14-5-3-2-4-6-14/h2-11,19,21H,1H3,(H,20,23,25)	CC1=CC=C(C=C1)NNC=C2C(=O)NC(=O)N(C2=O)C3=CC=CC=C3	C18H16N4O3	KZZUEPFQSWYNCF-UHFFFAOYSA-N				lincs	LSM-28656;	;formula	C18H16N4O3
chebi:123583				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S,5R,6S)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetamide		477.459	C1C[C@H]([C@H](O[C@@H]1CC(=O)NCC2=CC3=C(C=C2)OCO3)CO)NC(=O)NC4=C(C=CC(=C4)F)F	RFHDZNJROOVZQK-LUQKVYGDSA-N	InChI=1S/C23H25F2N3O6/c24-14-2-4-16(25)18(8-14)28-23(31)27-17-5-3-15(34-21(17)11-29)9-22(30)26-10-13-1-6-19-20(7-13)33-12-32-19/h1-2,4,6-8,15,17,21,29H,3,5,9-12H2,(H,26,30)(H2,27,28,31)/t15-,17+,21+/m0/s1	C23H25F2N3O6				lincs	LSM-35025;	;formula	C23H25F2N3O6
chebi:77690				3-mercaptohexanol		3-Mercapto-1-hexanol	InChI=1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3	3-Mercaptohexan-1-ol	3-sulfanylhexan-1-ol	C6H14OS	134.24000	TYZFMFVWHZKYSE-UHFFFAOYSA-N	3-Sulphanylhexan-1-ol	CCCC(S)CCO	3-Sulfanyl-1-hexanol		chebi:47908	chebi:15734		agr	IND500675793;	;hmdb	HMDB40152;	;formula	C6H14OS;	;cas	51755-83-0;	;pmid	21332202	12769536	24576684	22663147	21854044	22868118;	;reaxys	1846873
chebi:133551				beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcbetaCer	C65H112N3O37R	beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	1527.585	N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	[C@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(C)=O)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C)O[C@@H]4O[C@@H]([C@H](O)[C@@H]([C@H]4O)O)CO)CO)O[C@H]5[C@@H]([C@@H](NC(C)=O)[C@H](O[C@@H]6[C@H]([C@H](O[C@H]7[C@@H]([C@H]([C@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(*)=O)O[C@@H]7CO)O)O)O[C@@H]([C@@H]6O)CO)O)O[C@@H]5CO)O	Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcCer	N-[(2S,3R,4E)-1-{[alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide		chebi:90360		pmid	3479028;	;formula	C65H112N3O37R
chebi:61593				D-glycero-beta-D-manno-heptose 1-phosphate(2-)		1-O-phosphonato-D-glycero-beta-D-manno-heptopyranose	InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1	[H][C@@]1(O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO	C7H13O10P	KMEJCSKJXSBBAN-QTNLNCNHSA-L	288.14590	D-glycero-beta-D-manno-heptose 1-phosphate		chebi:60002		metacyc	D-BETA-D-HEPTOSE-1-P;	;formula	C7H13O10P
chebi:79104				icas#17		C26H35NO7	InChI=1S/C26H35NO7/c1-17(11-7-5-3-4-6-8-14-24(29)30)32-26-22(28)15-23(18(2)33-26)34-25(31)20-16-27-21-13-10-9-12-19(20)21/h8-10,12-14,16-18,22-23,26-28H,3-7,11,15H2,1-2H3,(H,29,30)/b14-8+/t17-,18+,22-,23-,26-/m1/s1	KOWFSBKIGJUBRC-LBOPOTOASA-N	C[C@H](CCCCCC\\C=C\\C(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12	473.55860	(2E,10R)-10-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}undec-2-enoic acid	10R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-undecenoic acid		chebi:79020	chebi:79024		smid	icas%2317%0D;	;cas	1355683-03-2;	;reaxys	22233482;	;formula	C26H35NO7;	;pmid	22239548
chebi:68063		chebi:43477		kabiramide C		C48H71N5O14	VDALFVIVHBKWES-NODZMMCWSA-N	C48H75N5O14	(10R,11S,12S,14R,16S,20S,21R,22S,24E)-16-[(R)-amino(hydroxy)methoxy]-12-hydroxy-20-{(2S,3S,7R,8R,9R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-en-1-yl}-10,22-dimethoxy-11,14,21-trimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1~2,5~.1~6,9~]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-18-one	InChI=1S/C48H71N5O14/c1-27-19-33(66-48(49)58)21-43(57)67-41(22-40(60-9)28(2)15-16-37(55)30(4)44(61-10)29(3)17-18-53(7)26-54)32(6)39(59-8)13-12-14-42-50-35(24-63-42)46-52-36(25-65-46)47-51-34(23-64-47)45(62-11)31(5)38(56)20-27/h12,14,17-18,23-33,38-41,44-45,56H,13,15-16,19-22H2,1-11H3,(H2,49,58)/b14-12+,18-17+/t27-,28-,29+,30-,31-,32+,33-,38-,39-,40-,41-,44+,45+/m0/s1	CO[C@@H](C[C@@H]1OC(=O)C[C@H](C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\\C=C\\C[C@H](OC)[C@H]1C)n2)OC(N)=O)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)\\C=C\\N(C)C=O	942.10240	KABIRAMIDE C				pdbechem	KAB;	;pmid	21410162;	;formula	C48H71N5O14	C48H75N5O14
chebi:86995				(S)-fluoxetine(1+)		310.33350	(-)-fluoxetine(1+)	InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/p+1/t16-/m0/s1	(3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-aminium	C[NH2+]CC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1	RTHCYVBBDHJXIQ-INIZCTEOSA-O	C17H19F3NO				reaxys	25263174;	;formula	C17H19F3NO
chebi:100507				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		572.649	C33H36N2O7	MARYDHBQWVLAFX-OVIZOQQBSA-N	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6	InChI=1S/C33H36N2O7/c36-20-30-32-28(27-16-23(8-11-29(27)42-32)35-33(38)22-12-14-39-15-13-22)17-26(41-30)18-31(37)34-19-21-6-9-25(10-7-21)40-24-4-2-1-3-5-24/h1-11,16,22,26,28,30,32,36H,12-15,17-20H2,(H,34,37)(H,35,38)/t26-,28+,30+,32-/m0/s1		chebi:35618		lincs	LSM-11881;	;formula	C33H36N2O7
chebi:9075				Secologanate		PUEUIRDVQIKCCG-ZASXJUAOSA-N	C16H22O10	InChI=1S/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1	374.341	Secologanate	OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H](CC=O)[C@H]2C=C)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O				kegg	C01957;	;formula	C16H22O10
chebi:89773				1,2-Dihydro-1,1,6-trimethylnaphthalene		1,1,6-trimethyl-1,2-dihydronaphthalene	1,2-Dihydro-1,5,8-trimethylnaphthalene	1,1,6-Trimethyl-1,2-dihydronaphthalene	1,1,6-Trimethyl-2H-naphthalene	3,4-Dehydroionene	172.267	1,5,8-Trimethyl-1,2-dihydronaphthalene	CC=1C=CC2=C(C=CCC2(C)C)C1	RTUMCNDCAVLXEP-UHFFFAOYSA-N	Dehydro-AR-ionene	Napthalene,1,2,diydro-1,1,6-trimethyl	TDN	InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3	1,1,6-Trimethyl-1,2-dihydro-naphthalene	C13H16				cas	30364-38-6;	;hmdb	HMDB40284;	;pmid	22284503;	;formula	C13H16
chebi:26650				serine family amino acid		serine family amino acids	3-phosphoglycerate family amino acid	3-phosphoglycerate family amino acids		chebi:83813	chebi:15705		pmid	20709681;	;formula	
chebi:112590				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylmethanesulfonamide		C17H31N5O5S	InChI=1S/C17H31N5O5S/c1-13-9-21(14(2)11-23)17(24)6-5-7-22-15(8-18-19-22)12-27-16(13)10-20(3)28(4,25)26/h8,13-14,16,23H,5-7,9-12H2,1-4H3/t13-,14-,16-/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	417.525	KPZGSTQZFNZEDR-DZKIICNBSA-N		chebi:24995		lincs	LSM-24000;	;formula	C17H31N5O5S
chebi:28255		chebi:21722	chebi:7288		N-glycolyl-D-mannosamine		N-glycolyl-D-mannosamine	2-deoxy-2-[(hydroxyacetyl)amino]-D-mannose	C8H15NO7	InChI=1S/C8H15NO7/c10-1-4(9-6(14)3-12)7(15)8(16)5(13)2-11/h1,4-5,7-8,11-13,15-16H,2-3H2,(H,9,14)/t4-,5-,7-,8-/m1/s1	[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(=O)CO)C=O	Glycolyl-D-mannosamine	237.20724	N-Glycolyl-D-mannosamine	ISMNOIMBJZMCCK-SJNFNFGESA-N		chebi:21727		kegg	C03521;	;formula	C8H15NO7
chebi:125682				3-amino-4-(2-aminoethyl)phenol		InChI=1S/C8H12N2O/c9-4-3-6-1-2-7(11)5-8(6)10/h1-2,5,11H,3-4,9-10H2	152.194	C1=CC(=C(C=C1O)N)CCN	C8H12N2O	OYTHLTAIHSXBDL-UHFFFAOYSA-N		chebi:32877		lincs	LSM-37251;	;formula	C8H12N2O
chebi:83337				(S)-orciprenaline sulfate		bis{N-[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]propan-2-aminium} sulfate	OS(O)(=O)=O.CC(C)NC[C@@H](O)c1cc(O)cc(O)c1.CC(C)NC[C@@H](O)c1cc(O)cc(O)c1	520.59400	5-[(1S)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol sulfate (2:1)	InChI=1S/2C11H17NO3.H2O4S/c2*1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8;1-5(2,3)4/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4)/t2*11-;/m11./s1	MKFFGUZYVNDHIH-ZVRYYDNZSA-N	C22H36N2O10S				formula	C22H36N2O10S
chebi:59038				p-aminodiphenylamine		Luxan Black R	InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2	p-Semidine	N-(4-Aminophenyl)aniline	p-Aminodiphenylamine	N, 4'-Bianiline	Nc1ccc(Nc2ccccc2)cc1	N-4'-Bianiline	N-Phenyl-1,4-benzenediamine	N-Phenyl-p-phenylenediamine	ATGUVEKSASEFFO-UHFFFAOYSA-N	184.23710	Azosalt R	N-Phenyl-p-aminoaniline	4-Aminodiphenylamine	N-Phenyl-1,4-phenylenediamine	p-Anilinoaniline	p-(Phenylamino)aniline	C12H12N2	N-phenylbenzene-1,4-diamine				beilstein	908935;	;gmelin	241334;	;formula	C12H12N2;	;cas	101-54-2;	;pmid	23973574	9874021;	;reaxys	908935
chebi:81294				Narcobarbital		CC(C)C1(CC(Br)=C)C(=O)NC(=O)N(C)C1=O	C11H15BrN2O3	WGMASVSHOSNKMF-UHFFFAOYSA-N	303.15200	InChI=1S/C11H15BrN2O3/c1-6(2)11(5-7(3)12)8(15)13-10(17)14(4)9(11)16/h6H,3,5H2,1-2,4H3,(H,13,15,17)				cas	125-55-3;	;kegg	C17722;	;formula	C11H15BrN2O3
chebi:129724				[(8S,9R,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		481.652	OWCQDSOVMCWDRH-CMTIAEDTSA-N	CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C#CCN(C)C	InChI=1S/C27H35N3O3S/c1-21-9-4-5-11-26(21)34(32,33)29-17-6-7-18-30-24(19-29)27(25(30)20-31)23-14-12-22(13-15-23)10-8-16-28(2)3/h4-5,9,11-15,24-25,27,31H,6-7,16-20H2,1-3H3/t24-,25+,27-/m1/s1	C27H35N3O3S				lincs	LSM-41275;	;formula	C27H35N3O3S
chebi:97969				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyridin-4-ylethyl)acetamide		QCHQNBIYSRQADD-NEWJYFPISA-N	C1C[C@H]2[C@@H](COC[C@H](CN2CC3=CC(=CC=C3)C(F)(F)F)O)O[C@@H]1CC(=O)NCCC4=CC=NC=C4	507.546	C26H32F3N3O4	InChI=1S/C26H32F3N3O4/c27-26(28,29)20-3-1-2-19(12-20)14-32-15-21(33)16-35-17-24-23(32)5-4-22(36-24)13-25(34)31-11-8-18-6-9-30-10-7-18/h1-3,6-7,9-10,12,21-24,33H,4-5,8,11,13-17H2,(H,31,34)/t21-,22-,23-,24+/m0/s1				lincs	LSM-9348;	;formula	C26H32F3N3O4
chebi:66574				leucospiroside A		PYMZXFZCGMNRKJ-MUNRAQMESA-N	C57H94O30	(2alpha,3beta,5alpha,6beta,25R)-2,6-dihydroxyspirostan-3-yl beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside	InChI=1S/C57H94O30/c1-19-5-8-57(76-18-19)20(2)34-28(87-57)10-23-21-9-25(63)24-11-27(26(64)12-56(24,4)22(21)6-7-55(23,34)3)77-50-44(74)41(71)46(33(17-62)82-50)83-54-49(48(38(68)32(16-61)81-54)85-52-43(73)40(70)36(66)30(14-59)79-52)86-53-45(75)47(37(67)31(15-60)80-53)84-51-42(72)39(69)35(65)29(13-58)78-51/h19-54,58-75H,5-18H2,1-4H3/t19-,20+,21-,22+,23+,24-,25-,26-,27-,28+,29-,30-,31-,32-,33-,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44-,45-,46+,47+,48+,49-,50-,51+,52+,53+,54+,55+,56-,57-/m1/s1	[H][C@@]1(O[C@@H]2C[C@]3([H])[C@H](O)C[C@]4([H])[C@]([H])(CC[C@@]5(C)[C@@]4([H])C[C@]4([H])O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@]54[H])[C@@]3(C)C[C@H]2O)O[C@H](CO)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O	(25R)-5alpha-spirostane-2alpha,3beta,6beta-triol 3-O-glucopyranosyl-(1->3)-beta-glucopyranosyl-(1->2)-[beta-glucopyranosyl-(1->3)]-beta-glucopyranosyl-(1->4)-beta-galactopyranoside	1259.33830				pmid	19037184;	;formula	C57H94O30;	;reaxys	18866621
chebi:49956				xenon(0)		xenon(0)	Xe	[Xe]	FHNFHKCVQCLJFQ-UHFFFAOYSA-N	131.29000	InChI=1S/Xe	xenon atom	XENON		chebi:49985		cas	7440-63-3;	;pdbechem	XE;	;kegg	C13373	D01901;	;molbase	926;	;formula	Xe
chebi:133728				3,7-dimethylurate anion		3,7-dimethylurate anions				formula	
chebi:95752				1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[4-(4-methyl-1-piperazinyl)phenyl]urea		LMWGPKORGYIWNW-MCEYFSPLSA-N	C28H44N8O4	InChI=1S/C28H44N8O4/c1-21-17-35(22(2)19-37)27(38)6-5-11-36-25(16-29-31-36)20-40-26(21)18-33(4)28(39)30-23-7-9-24(10-8-23)34-14-12-32(3)13-15-34/h7-10,16,21-22,26,37H,5-6,11-15,17-20H2,1-4H3,(H,30,39)/t21-,22-,26-/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCN(CC4)C)[C@@H](C)CO	556.701		chebi:24995		lincs	LSM-7131;	;formula	C28H44N8O4
chebi:71707				phosphatidylethanolamine 30:3		PE(30:3)	C35H64NO8P	PE 30:3	phosphatidylethanolamine(30:3)	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O		chebi:64612		formula	C35H64NO8P
chebi:114931				1-[4-(4-fluorophenyl)sulfonyl-1-piperazinyl]-3-(2-quinolinyl)-2-propen-1-one		InChI=1S/C22H20FN3O3S/c23-18-6-10-20(11-7-18)30(28,29)26-15-13-25(14-16-26)22(27)12-9-19-8-5-17-3-1-2-4-21(17)24-19/h1-12H,13-16H2	KDBMWACETLRQAS-UHFFFAOYSA-N	C22H20FN3O3S	425.478	C1CN(CCN1C(=O)C=CC2=NC3=CC=CC=C3C=C2)S(=O)(=O)C4=CC=C(C=C4)F				lincs	LSM-26394;	;formula	C22H20FN3O3S
chebi:103397				1-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		577.757	InChI=1S/C30H51N5O6/c1-19(2)31-29(38)33-24-12-13-26-25(15-24)28(37)35(22(6)18-36)16-21(5)27(17-34(8)30(39)32-20(3)4)40-14-10-9-11-23(7)41-26/h12-13,15,19-23,27,36H,9-11,14,16-18H2,1-8H3,(H,32,39)(H2,31,33,38)/t21-,22+,23-,27+/m1/s1	C30H51N5O6	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	HPPNONYMLIWSNI-IDIXZGLXSA-N		chebi:24995		lincs	LSM-14741;	;formula	C30H51N5O6
chebi:130552				(1R,2aR,8bR)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-[oxo(pyridin-4-yl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		InChI=1S/C24H21ClN4O3/c25-16-4-3-5-17(12-16)27-24(32)28-13-20-22(18-6-1-2-7-19(18)28)21(14-30)29(20)23(31)15-8-10-26-11-9-15/h1-12,20-22,30H,13-14H2,(H,27,32)/t20-,21-,22+/m0/s1	CCCMDIPFDONFPS-FDFHNCONSA-N	448.902	C1[C@H]2[C@H]([C@@H](N2C(=O)C3=CC=NC=C3)CO)C4=CC=CC=C4N1C(=O)NC5=CC(=CC=C5)Cl	C24H21ClN4O3				lincs	LSM-42101;	;formula	C24H21ClN4O3
chebi:118841				N-[(1S,3R,4aR,9aS)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		468.518	InChI=1S/C26H29FN2O5/c27-17-6-1-3-15(9-17)13-28-24(31)12-19-11-21-20-10-18(29-26(32)16-4-2-5-16)7-8-22(20)34-25(21)23(14-30)33-19/h1,3,6-10,16,19,21,23,25,30H,2,4-5,11-14H2,(H,28,31)(H,29,32)/t19-,21-,23+,25+/m1/s1	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC(=CC=C5)F	OPNBGVGHIKRRPP-ASASOQJESA-N	C26H29FN2O5				lincs	LSM-30290;	;formula	C26H29FN2O5
chebi:64127				1-(4-chlorophenyl)-3-[4-methyl-2-(thiophen-2-yl)-1,3-thiazol-5-yl]urea		1-(4-chlorophenyl)-3-[4-methyl-2-(2-thienyl)-1,3-thiazol-5-yl]urea	349.85800	SAOMAGDAEMIKQP-UHFFFAOYSA-N	C15H12ClN3OS2	InChI=1S/C15H12ClN3OS2/c1-9-13(22-14(17-9)12-3-2-8-21-12)19-15(20)18-11-6-4-10(16)5-7-11/h2-8H,1H3,(H2,18,19,20)	Cc1nc(sc1NC(=O)Nc1ccc(Cl)cc1)-c1cccs1				formula	C15H12ClN3OS2
chebi:63904				3,16-dihydroxypalmitate		C16H31O4	InChI=1S/C16H32O4/c17-13-11-9-7-5-3-1-2-4-6-8-10-12-15(18)14-16(19)20/h15,17-18H,1-14H2,(H,19,20)/p-1	3,16-dihydroxyhexadecanoate	287.41490	3,16-dihydroxypalmitate(1-)	OCCCCCCCCCCCCCC(O)CC([O-])=O	ZGYXOTYZKRXDBF-UHFFFAOYSA-M		chebi:59835	chebi:57560		formula	C16H31O4
chebi:65166				Ins-1-P-Cer(t18:0/2,3-OH-24:0)(1-)		CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC	IFSVZMZUQHMLDK-AFKJTDKASA-M	941.24000	C48H95NO14P	(2S,3S,4S)-2-{[(2S,3R)-2,3-dihydroxytetracosanoyl]amino}-3,4-dihydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	InChI=1S/C48H96NO14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(51)41(53)48(59)49-37(36-62-64(60,61)63-47-45(57)43(55)42(54)44(56)46(47)58)40(52)38(50)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-47,50-58H,3-36H2,1-2H3,(H,49,59)(H,60,61)/p-1/t37-,38-,39+,40-,41-,42-,43-,44+,45+,46+,47-/m0/s1		chebi:64993		formula	C48H95NO14P
chebi:95971				(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		SVKJOHOIDWZOJW-HMFYCAOWSA-N	411.538	CCCN(C)C[C@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC=C3)[C@H](C)CO)C	C24H33N3O3	InChI=1S/C24H33N3O3/c1-5-11-26(4)15-22-17(2)14-27(18(3)16-28)24(29)21-12-20(13-25-23(21)30-22)19-9-7-6-8-10-19/h6-10,12-13,17-18,22,28H,5,11,14-16H2,1-4H3/t17-,18-,22+/m1/s1				lincs	LSM-7350;	;formula	C24H33N3O3
chebi:73439				Asp-Pro-Ser-Ser		FOXXZZGDIAQPQI-XKNYDFJKSA-N	L-Asp-L-Pro-L-Ser-L-Ser	L-alpha-aspartyl-L-prolyl-L-seryl-L-serine	C15H24N4O9	InChI=1S/C15H24N4O9/c16-7(4-11(22)23)14(26)19-3-1-2-10(19)13(25)17-8(5-20)12(24)18-9(6-21)15(27)28/h7-10,20-21H,1-6,16H2,(H,17,25)(H,18,24)(H,22,23)(H,27,28)/t7-,8-,9-,10-/m0/s1	404.37250	D-P-S-S	N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O	DPSS		chebi:48030		formula	C15H24N4O9
chebi:97954				(2S,3S,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(pyridine-3-carbonyl)azetidine-2-carbonitrile		411.429	C25H18FN3O2	NFTCJLSEEOPUCW-SMIHKQSGSA-N	InChI=1S/C25H18FN3O2/c26-21-6-2-1-4-18(21)10-7-17-8-11-19(12-9-17)24-22(14-27)29(23(24)16-30)25(31)20-5-3-13-28-15-20/h1-6,8-9,11-13,15,22-24,30H,16H2/t22-,23-,24+/m1/s1	C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)C4=CN=CC=C4)CO)F				lincs	LSM-9333;	;formula	C25H18FN3O2
chebi:91690				LSM-1535		CN1CC[C@@]23CCCCC2C1CC4=C3C=C(C=C4)OC	271.398	C18H25NO	MKXZASYAUGDDCJ-VJFUWPCTSA-N	InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15?,17?,18-/m0/s1				lincs	LSM-1535;	;formula	C18H25NO
chebi:115661				N-bis(N-methylanilino)phosphoryl-N-methylaniline		C21H24N3OP	365.409	InChI=1S/C21H24N3OP/c1-22(19-13-7-4-8-14-19)26(25,23(2)20-15-9-5-10-16-20)24(3)21-17-11-6-12-18-21/h4-18H,1-3H3	SXDAZEJYDNATRB-UHFFFAOYSA-N	CN(C1=CC=CC=C1)P(=O)(N(C)C2=CC=CC=C2)N(C)C3=CC=CC=C3				lincs	LSM-27118;	;formula	C21H24N3OP
chebi:131298				LSM-31359		C1CC2=CC=CC3=C2N(C1)C(=O)C(=C3O)C(=O)NC4=NC=CS4	C16H13N3O3S	InChI=1S/C16H13N3O3S/c20-13-10-5-1-3-9-4-2-7-19(12(9)10)15(22)11(13)14(21)18-16-17-6-8-23-16/h1,3,5-6,8,20H,2,4,7H2,(H,17,18,21)	NTLLMIRIELGOBW-UHFFFAOYSA-N	327.359				lincs	LSM-31359;	;formula	C16H13N3O3S
chebi:97844				LSM-9223		BARBWXSVHSAMRQ-QAPZTRRTSA-N	488.622	C29H36N4O3	CN1CCN(CC1)C(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C=CC5=CC=CC=C5)[C@H]3N2CC6CC6)CO	InChI=1S/C29H36N4O3/c1-30-13-15-31(16-14-30)29(36)27-24(19-34)23-18-32-25(26(23)33(27)17-21-7-8-21)12-11-22(28(32)35)10-9-20-5-3-2-4-6-20/h2-6,9-12,21,23-24,26-27,34H,7-8,13-19H2,1H3/t23-,24-,26+,27-/m1/s1		chebi:22475		lincs	LSM-9223;	;formula	C29H36N4O3
chebi:115967				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		NCNZCRGMWPPFEB-KHYOSLBOSA-N	CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C	InChI=1S/C21H33N3O6S/c1-7-20(25)24-11-14(2)19(29-5)12-23(4)21(26)17-9-8-16(22-31(6,27)28)10-18(17)30-13-15(24)3/h8-10,14-15,19,22H,7,11-13H2,1-6H3/t14-,15+,19-/m0/s1	C21H33N3O6S	455.570		chebi:24995		lincs	LSM-27423;	;formula	C21H33N3O6S
chebi:12154				5-oxohexanoate		delta-ketocaproate	5-ketohexanoate	InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1	C6H9O3	5-oxohexanoate	5-ketocaproate	4-acetylbutyrate	gamma-acetylbutyrate	129.13386	MGTZCLMLSSAXLD-UHFFFAOYSA-M	delta-oxocaproate	CC(=O)CCCC([O-])=O		chebi:59558	chebi:59836	chebi:35975		formula	C6H9O3
chebi:25754				oxo carboxylic acid		oxo carboxylic acids	oxo acids		chebi:33575		
chebi:76055				1-palmityl-2-acetyl-3-oleoyl-sn-glycerol		OBAWASFTPOOJOU-CFFKTVTHSA-N	623.00190	3-oleoyl-HAG	1-O-hexadecyl-2-acetyl-3-(9Z)-octadecenoyl-sn-glycerol	(2R)-2-acetoxy-3-(hexadecyloxy)propyl (9Z)-octadec-9-enoate	InChI=1S/C39H74O5/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-39(41)43-36-38(44-37(3)40)35-42-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h18,20,38H,4-17,19,21-36H2,1-3H3/b20-18-/t38-/m1/s1	C39H74O5	CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(C)=O		chebi:17473		formula	C39H74O5
chebi:132610				phthalic acid monoester		phthalic acid monoesters	monoester of phthalic acid	monoesters of phthalic acid		chebi:36244	chebi:22723	chebi:35484		formula	
chebi:66359				(+)-alpha-viniferin		678.68220	InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/m1/s1	[H][C@@]12[C@H](Oc3cc(O)cc(c13)[C@@]1([H])[C@@H](Oc3cc(O)cc(c13)[C@@]1([H])[C@@H](Oc3cc(O)cc2c13)c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(O)cc1	alpha-viniferin	(2R,2aR,7R,7aR,12S,12aS)-2,7,12-tris(4-hydroxyphenyl)-2,2a,7,7a,12,12a-hexahydrobis[1]benzofuro[3',4':4,5,6;3'',4'':7,8,9]cyclonona[1,2,3-cd][1]benzofuran-4,9,14-triol	KUTVNHOAKHJJFL-ZSIJVUTGSA-N	C42H30O9				cas	62218-13-7;	;wikipedia	Alpha-Viniferin;	;pmid	20424383	14531020	22209460	2337958;	;formula	C42H30O9;	;reaxys	3644570
chebi:69888				epi-Velatumolide		LMDDBANVFKFESY-LFIJZLDSSA-N	264.31690	[H][C@@]12CCC[C@H](C)[C@@]1(C)[C@H](OC2=O)C1=C(C)COC1=O	C15H20O4	(3S,3aR,4S,7aR)-3a,4-Dimethyl-3-(4-methyl-2-oxo-2,5-dihydro-3-furanyl)hexahydro-2-benzofuran-1(3H)-one	InChI=1S/C15H20O4/c1-8-7-18-14(17)11(8)12-15(3)9(2)5-4-6-10(15)13(16)19-12/h9-10,12H,4-7H2,1-3H3/t9-,10-,12+,15+/m0/s1		chebi:37581		pmid	21661732;	;formula	C15H20O4
chebi:114953				(2S)-2-ammonio-5-\{[iminio(methylamino)methyl]amino\}pentanoate		InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/p+1/t5-/m0/s1	C7H17N4O2	189.23550	N(omega)-methyl-L-arginine	N(omega)-methyl-L-arginine zwitterion(1+)	NTNWOCRCBQPEKQ-YFKPBYRVSA-O	CNC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O		chebi:60251		pmid	1372655;	;formula	C7H17N4O2
chebi:4949				Evodone		Evodone	C10H12O2	SMUXTLISYBPIAU-ZCFIWIBFSA-N	InChI=1S/C10H12O2/c1-6-3-8(11)10-7(2)5-12-9(10)4-6/h5-6H,3-4H2,1-2H3/t6-/m1/s1	C[C@H]1Cc2occ(C)c2C(=O)C1	164.201				cas	529-63-5;	;kegg	C09858;	;knapsack	C00003044;	;formula	C10H12O2
chebi:30168				boron(3+)		boron(III) cation	[B+3]	B(3+)	InChI=1S/B/q+3	B	boron(3+) ion	10.81100	Boron, ion(3+)	boron(3+)	FRWDHMWMHYXNLW-UHFFFAOYSA-N		chebi:33610		cas	22537-21-9;	;formula	B
chebi:107055				3-[[4-[6-(4-morpholinyl)-3-pyridazinyl]-1-piperazinyl]-oxomethyl]-1-benzopyran-2-one		QJMRRVUJLMDPSV-UHFFFAOYSA-N	421.450	C1CN(CCN1C2=NN=C(C=C2)N3CCOCC3)C(=O)C4=CC5=CC=CC=C5OC4=O	InChI=1S/C22H23N5O4/c28-21(17-15-16-3-1-2-4-18(16)31-22(17)29)27-9-7-25(8-10-27)19-5-6-20(24-23-19)26-11-13-30-14-12-26/h1-6,15H,7-14H2	C22H23N5O4				lincs	LSM-18409;	;formula	C22H23N5O4
chebi:73088				O-formylcefamandole(1-)		[H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C([O-])=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1	7beta-[(2R)-2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate	InChI=1S/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/p-1/t12-,14-,17-/m1/s1	RRJHESVQVSRQEX-SUYBPPKGSA-M	489.50500	C19H17N6O6S2		chebi:35757		formula	C19H17N6O6S2
chebi:101274				2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[[oxo-[3-(trifluoromethyl)phenyl]methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)C(F)(F)F)CC(=O)O	C24H23F3N2O6	MPULVBUDJGIXBK-ILZDJORESA-N	InChI=1S/C24H23F3N2O6/c1-29-18-7-6-16(11-21(30)31)35-20(18)12-34-19-8-5-15(10-17(19)23(29)33)28-22(32)13-3-2-4-14(9-13)24(25,26)27/h2-5,8-10,16,18,20H,6-7,11-12H2,1H3,(H,28,32)(H,30,31)/t16-,18+,20+/m0/s1	492.445				lincs	LSM-12641;	;formula	C24H23F3N2O6
chebi:88720				DG(14:1(9Z)/22:0/0:0)		DAG(14:1/22:0)	Diacylglycerol	DAG(36:1)	Diacylglycerol(14:1/22:0)	Diglyceride	WCKCIZGPGIVEOH-LEWNPWSNSA-N	InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h10,12,37,40H,3-9,11,13-36H2,1-2H3/b12-10-/t37-/m0/s1	DG(14:1/22:0)	Diacylglycerol(14:1n5/22:0)	DAG(14:1w5/22:0)	Diacylglycerol(36:1)	DAG(14:1n5/22:0)	DG(36:1)	623.003	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])O	DG(14:1n5/22:0)	1-Myristoleoyl-2-behenoyl-sn-glycerol	Diacylglycerol(14:1w5/22:0)	C39H74O5	DG(14:1w5/22:0)	(2S)-1-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl docosanoate		chebi:18035		hmdb	HMDB07057;	;pmid	20671299;	;formula	C39H74O5
chebi:32256				Tribenoside		C29H34O6	Tribenoside				cas	10310-32-4;	;kegg	D01095;	;formula	C29H34O6
chebi:112467				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C29H39N5O4/c1-22-17-33(23(2)20-35)29(36)10-7-15-34-25(16-30-31-34)21-37-28(22)19-32(3)18-24-11-13-27(14-12-24)38-26-8-5-4-6-9-26/h4-6,8-9,11-14,16,22-23,28,35H,7,10,15,17-21H2,1-3H3/t22-,23+,28+/m1/s1	C29H39N5O4	521.652	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H](C)CO	CUSMSBFNEHNGNQ-IWHLBADBSA-N		chebi:35618		lincs	LSM-23879;	;formula	C29H39N5O4
chebi:64344				2',4',6'-trihydroxyacetophenone		2,4,6-trihydroxyacetophenone	acetophloroglucine	monoacetylphloroglucinol	168.14670	phloroacetophenone	XLEYFDVVXLMULC-UHFFFAOYSA-N	1-(2,4,6-trihydroxyphenyl)ethanone	acetylphloroglucinol	phloracetophenone	CC(=O)c1c(O)cc(O)cc1O	C8H8O4	InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3		chebi:51867	chebi:76224		wikipedia	2\,4\,6-Trihydroxyacetophenone;	;hmdb	HMDB29644;	;formula	C8H8O4;	;cas	480-66-0;	;reaxys	1911197;	;pmid	17546658	22451400	21472649
chebi:106481				sphingomyelin d18:1/18:0		731.08130	C41H83N2O6P	[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*	sphingomyelin C18:0		chebi:72518	chebi:17636		formula	C41H83N2O6P
chebi:63021				hexaamminecobalt(III) chloride		cobalt hexammine chloride	hexaamminecobalt(3+) trichloride	Hexaaminecobalt trichloride	hexammine cobalt(III) chloride	hexaamminecobalt(III) chloride	Cobalt-hexamine chloride	[Cl-].[Cl-].[Cl-].[NH3+][Co-3]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]	InChI=1S/3ClH.Co.6H3N/h3*1H;;6*1H3/q;;;+3;;;;;;/p-3	JXBGZYGSWFSYFI-UHFFFAOYSA-K	267.47500	Cl3CoH18N6	Hexaaminecobalt chloride				wikipedia	Hexamminecobalt(III)_chloride;	;cas	10534-89-1;	;pmid	3020510	16041078;	;formula	Cl3CoH18N6
chebi:2043				5-Chloro-3,4-dihydroxy-L-phenylalanyl-[pcp]		C9H9ClNO3SR	N[C@@H](Cc1cc(O)c(O)c(Cl)c1)C(=O)S[*]	5-Chloro-3,4-dihydroxy-L-phenylalanyl-[pcp]				kegg	C11464;	;formula	C9H9ClNO3SR
chebi:126577				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		C32H37F3N4O4	InChI=1S/C32H37F3N4O4/c1-21-17-39(22(2)20-40)30(41)16-24-15-27(37-31(42)36-26-7-5-4-6-8-26)13-14-28(24)43-29(21)19-38(3)18-23-9-11-25(12-10-23)32(33,34)35/h4-15,21-22,29,40H,16-20H2,1-3H3,(H2,36,37,42)/t21-,22+,29+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	598.657	RRTIWHGSFRWPSK-DKGMKSHISA-N				lincs	LSM-38141;	;formula	C32H37F3N4O4
chebi:98773				2-fluoro-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C27H36FN3O4/c1-6-13-31-15-18(2)25(34-5)16-30(4)27(33)22-12-11-20(14-24(22)35-17-19(31)3)29-26(32)21-9-7-8-10-23(21)28/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H,29,32)/t18-,19-,25+/m1/s1	C27H36FN3O4	HGUJNTNFLCOWHI-RRQZXNHTSA-N	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)OC[C@H]1C)C)OC)C	485.592		chebi:24995		lincs	LSM-10152;	;formula	C27H36FN3O4
chebi:131998				cloransulam		YIANBKOBVRMNPR-UHFFFAOYSA-N	cloransulame	C14H11ClFN5O5S	3-chloro-N-(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidin-2-ylsulfonyl)anthranilic acid	415.786	3-chloro-2-[[(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]amino]benzoic acid	InChI=1S/C14H11ClFN5O5S/c1-2-26-14-17-9(16)6-10-18-13(19-21(10)14)27(24,25)20-11-7(12(22)23)4-3-5-8(11)15/h3-6,20H,2H2,1H3,(H,22,23)	3-chloro-2-(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamido)benzoic acid	C1(C(O)=O)=CC=CC(=C1NS(C=2N=C3C=C(F)N=C(OCC)N3N2)(=O)=O)Cl	3-chloro-2-{[(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]amino}benzoic acid		chebi:35618	chebi:25384	chebi:35358		cas	159518-97-5;	;pesticides	cloransulam;	;reaxys	8724593;	;formula	C14H11ClFN5O5S
chebi:47438				5-chloro-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}-1-benzothiophene-2-sulfonamide		5-chloro-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1-benzothiophene-2-sulfonamide	InChI=1S/C19H22ClN3O5S2/c1-12(18(24)22-6-8-28-9-7-22)23-5-4-15(19(23)25)21-30(26,27)17-11-13-10-14(20)2-3-16(13)29-17/h2-3,10-12,15,21H,4-9H2,1H3/t12-,15-/m0/s1	5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE	C19H22ClN3O5S2	471.97990	LTJNKFUIOOJXNJ-WFASDCNBSA-N	[H]N([C@]1([H])C(=O)N(C([H])([H])C1([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])C([H])([H])[H])S(=O)(=O)c1sc2c([H])c([H])c(Cl)c([H])c2c1[H]		chebi:35358	chebi:74223		pdbechem	GS5;	;formula	C19H22ClN3O5S2
chebi:65221				1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)		InChI=1S/C25H47O13P/c1-3-5-7-9-11-13-18(26)35-15-17(37-19(27)14-12-10-8-6-4-2)16-36-39(33,34)38-25-23(31)21(29)20(28)22(30)24(25)32/h17,20-25,28-32H,3-16H2,1-2H3,(H,33,34)/p-1/t17-,20-,21-,22+,23-,24-,25-/m1/s1	CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC	UPUKKDCTWWVPCJ-OZRWLNDDSA-M	(2R)-2,3-bis(octanoyloxy)propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol)	1-(1,2-dioctanoyl-sn-glycero-3-phosphono)-1D-myo-inositol(1-)	C25H46O13P	585.59870		chebi:57880		formula	C25H46O13P
chebi:130040				1-[(8S,9R,10S)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone		452.386	C21H30BrN3O3	InChI=1S/C21H30BrN3O3/c22-17-5-3-16(4-6-17)21-18-13-24(7-1-2-8-25(18)19(21)15-26)20(27)14-23-9-11-28-12-10-23/h3-6,18-19,21,26H,1-2,7-15H2/t18-,19-,21-/m1/s1	C1CCN2[C@H](CN(C1)C(=O)CN3CCOCC3)[C@H]([C@H]2CO)C4=CC=C(C=C4)Br	KXKKPFBBPZKNMX-SFHLNBCPSA-N				lincs	LSM-41591;	;formula	C21H30BrN3O3
chebi:118722				N-[(3-fluorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C23H23F4N3O4/c24-16-3-1-2-14(10-16)12-28-21(32)11-18-8-9-19(20(13-31)34-18)30-22(33)29-17-6-4-15(5-7-17)23(25,26)27/h1-10,18-20,31H,11-13H2,(H,28,32)(H2,29,30,33)/t18-,19+,20-/m1/s1	C1=CC(=CC(=C1)F)CNC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	C23H23F4N3O4	ORVKPQZRJOTCIB-HSALFYBXSA-N	481.441				lincs	LSM-30171;	;formula	C23H23F4N3O4
chebi:3008		chebi:65477		bellidifolin		InChI=1S/C14H10O6/c1-19-6-4-9(17)11-10(5-6)20-14-8(16)3-2-7(15)12(14)13(11)18/h2-5,15-17H,1H3	JDIORNFCMMYMLF-UHFFFAOYSA-N	Bellidifoline	1,5,8-trihydroxy-3-methoxy-9H-xanthen-9-one	COc1cc(O)c2c(c1)oc1c(O)ccc(O)c1c2=O	Bellidifolium	274.22560	3-Methoxy-1,5,8-trihydroxyxanthone	C14H10O6		chebi:51149		kegg	C10053;	;cba	344058;	;formula	C14H10O6	274.22560;	;cas	2798-25-6;	;pmid	19962285	20614821	7809201	7480198	18336006	21985644	15490334	18446672;	;knapsack	C00002943;	;reaxys	288441
chebi:61936				gamma-carboxy-L-glutamic acid zwitterion		(2S)-2-ammonio-4,4-dicarboxybutanoate	[NH3+][C@@H](CC(C(O)=O)C(O)=O)C([O-])=O	C6H9NO6	InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1	191.13880	UHBYWPGGCSDKFX-VKHMYHEASA-N	(3S)-3-aminopropane-1,1,3-tricarboxylic acid zwitterion				formula	C6H9NO6
chebi:112933				N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)-2-furancarboxamide		298.242	C12H5F3N2O2S	InChI=1S/C12H5F3N2O2S/c13-5-4-7-10(9(15)8(5)14)16-12(20-7)17-11(18)6-2-1-3-19-6/h1-4H,(H,16,17,18)	ZKQCCNKYYIXCEG-UHFFFAOYSA-N	C1=COC(=C1)C(=O)NC2=NC3=C(S2)C=C(C(=C3F)F)F				lincs	LSM-24343;	;formula	C12H5F3N2O2S
chebi:107034				2-[3-(3-methoxyphenyl)-7-oxo-6-triazolo[4,5-d]pyrimidinyl]-N-(2-oxolanylmethyl)acetamide		C18H20N6O4	COC1=CC=CC(=C1)N2C3=C(C(=O)N(C=N3)CC(=O)NCC4CCCO4)N=N2	384.390	InChI=1S/C18H20N6O4/c1-27-13-5-2-4-12(8-13)24-17-16(21-22-24)18(26)23(11-20-17)10-15(25)19-9-14-6-3-7-28-14/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3,(H,19,25)	DXOMIXNKOPBQCX-UHFFFAOYSA-N				lincs	LSM-18388;	;formula	C18H20N6O4
chebi:100284				2-[(2S,3S,6R)-3-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	UDMIDSQAUXVXMN-SXTKRDDTSA-N	InChI=1S/C24H27N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-11,15,18-19,22,28H,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18-,19-,22+/m0/s1	453.489	C24H27N3O6				lincs	LSM-11659;	;formula	C24H27N3O6
chebi:85822				triacylglycerol 47:0		TG(47:0)	793.29364	C50H96O6	[*]C(=O)OCC(COC([*])=O)OC([*])=O	TAG 47:0		chebi:17855		formula	C50H96O6
chebi:66742				phakellistatin 14		C36H53N7O10S	ZBIJFJOAXJXGTR-KLZQDHKKSA-N	CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCS(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)OC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O	InChI=1S/C36H53N7O10S/c1-7-20(2)29-36(51)43-16-11-14-27(43)35(50)41-25(18-23-12-9-8-10-13-23)34(49)40-26(19-28(44)53-5)33(48)38-21(3)30(45)39-24(15-17-54(6)52)32(47)37-22(4)31(46)42-29/h8-10,12-13,20-22,24-27,29H,7,11,14-19H2,1-6H3,(H,37,47)(H,38,48)(H,39,45)(H,40,49)(H,41,50)(H,42,46)/t20-,21-,22-,24-,25-,26-,27-,29-,54?/m0/s1	775.91200	methyl {(3S,6S,9S,12S,15S,18S,23aS)-3-benzyl-18-[(2S)-butan-2-yl]-9,15-dimethyl-12-[2-(methylsulfinyl)ethyl]-1,4,7,10,13,16,19-heptaoxodocosahydro-1H-pyrrolo[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosin-6-yl}acetate		chebi:33308	chebi:24613		chemspider	10480460;	;pmid	15679318;	;formula	C36H53N7O10S;	;reaxys	10232750
chebi:108200				2-(2-ethyl-1-piperidinyl)-1-(2-methyl-1H-indol-3-yl)ethanone		C18H24N2O	InChI=1S/C18H24N2O/c1-3-14-8-6-7-11-20(14)12-17(21)18-13(2)19-16-10-5-4-9-15(16)18/h4-5,9-10,14,19H,3,6-8,11-12H2,1-2H3	284.397	CCC1CCCCN1CC(=O)C2=C(NC3=CC=CC=C32)C	MQENFRBYUSXJEN-UHFFFAOYSA-N				lincs	LSM-19577;	;formula	C18H24N2O
chebi:121457				4-[2-[[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]thio]-4-oxo-3-quinazolinyl]-N-(phenylmethyl)butanamide		CC1=CC(=NN1)NC(=O)CSC2=NC3=CC=CC=C3C(=O)N2CCCC(=O)NCC4=CC=CC=C4	InChI=1S/C25H26N6O3S/c1-17-14-21(30-29-17)28-23(33)16-35-25-27-20-11-6-5-10-19(20)24(34)31(25)13-7-12-22(32)26-15-18-8-3-2-4-9-18/h2-6,8-11,14H,7,12-13,15-16H2,1H3,(H,26,32)(H2,28,29,30,33)	C25H26N6O3S	ZWEOMTILKLVITE-UHFFFAOYSA-N	490.579				lincs	LSM-32900;	;formula	C25H26N6O3S
chebi:91421				3-(2,4-dichlorophenyl)-4-(1-methyl-3-indolyl)pyrrole-2,5-dione		JCSGFHVFHSKIJH-UHFFFAOYSA-N	InChI=1S/C19H12Cl2N2O2/c1-23-9-13(11-4-2-3-5-15(11)23)17-16(18(24)22-19(17)25)12-7-6-10(20)8-14(12)21/h2-9H,1H3,(H,22,24,25)	CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=C(C=C(C=C4)Cl)Cl	C19H12Cl2N2O2	371.217				lincs	LSM-1161;	;formula	C19H12Cl2N2O2
chebi:99120				LSM-10499		C32H39N5O5	InChI=1S/C32H39N5O5/c1-19-15-37(20(2)17-38)31(39)30-28(25-13-9-10-14-26(25)36(30)6)24-12-8-7-11-23(24)18-41-27(19)16-35(5)32(40)33-29-21(3)34-42-22(29)4/h7-14,19-20,27,38H,15-18H2,1-6H3,(H,33,40)/t19-,20-,27-/m1/s1	573.684	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@H](C)CO	WBCPGODJHKXDGU-SEXOINJZSA-N		chebi:46867		lincs	LSM-10499;	;formula	C32H39N5O5
chebi:36254				isocrotonate		InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2-	cis-crotonate	(2Z)-but-2-enoate	85.08130	(Z)-2-butenoate	LDHQCZJRKDOVOX-IHWYPQMZSA-M	[H]\\C(C)=C\\C([O-])=O	(Z)-crotonate	cis-2-butenoate	C4H5O2		chebi:2580	chebi:58951	chebi:36258		formula	C4H5O2
chebi:123303				4-[(4-ethyl-1-piperazinyl)methyl]-5,7-dimethyl-1-benzopyran-2-one		CCN1CCN(CC1)CC2=CC(=O)OC3=CC(=CC(=C23)C)C	300.396	WLHYEUXZPBRNTQ-UHFFFAOYSA-N	C18H24N2O2	InChI=1S/C18H24N2O2/c1-4-19-5-7-20(8-6-19)12-15-11-17(21)22-16-10-13(2)9-14(3)18(15)16/h9-11H,4-8,12H2,1-3H3				lincs	LSM-34746;	;formula	C18H24N2O2
chebi:1957				5'-butyrylphosphouridine		C13H19N2O10P	5'-Butyrylphosphouridine		chebi:1954		kegg	C06436;	;formula	C13H19N2O10P
chebi:130756				[(2S,3S)-1-(cyclopropylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(2-fluorophenyl)methanone		QHMZMKOJUGPHNS-RTWAWAEBSA-N	C1CC1CN2[C@@H]([C@@H](C23CN(C3)C(=O)C4=CC=CC=C4F)C5=CC=CC=C5)CO	C23H25FN2O2	InChI=1S/C23H25FN2O2/c24-19-9-5-4-8-18(19)22(28)25-14-23(15-25)21(17-6-2-1-3-7-17)20(13-27)26(23)12-16-10-11-16/h1-9,16,20-21,27H,10-15H2/t20-,21+/m1/s1	380.456				lincs	LSM-42305;	;formula	C23H25FN2O2
chebi:17135		chebi:73312	chebi:6524	chebi:14527		long-chain fatty alcohol		17.00730	long-chain fatty alcohols	long chain fatty alcohol	Long-chain alcohol	O[*]	a long chain fatty alcohol	long chain fatty alcohols	HOR	long-chain alcohols		chebi:24026		kegg	C00339;	;pmid	22444994	19155068	22436224;	;formula	17.00730	HOR
chebi:100981				LSM-12354		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CN=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	RPGWXCDGQSLPTH-SBZVUBOMSA-N	526.670	InChI=1S/C32H38N4O3/c1-22-17-36(23(2)20-37)32(38)31-30(27-13-7-8-14-28(27)35(31)4)26-12-6-5-11-25(26)21-39-29(22)19-34(3)18-24-10-9-15-33-16-24/h5-16,22-23,29,37H,17-21H2,1-4H3/t22-,23-,29+/m0/s1	C32H38N4O3		chebi:46867		lincs	LSM-12354;	;formula	C32H38N4O3
chebi:122500				2-[(2R,5R,6S)-5-[[(cyclopentylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N,N-dimethylacetamide		MHCXBMBZURQYRG-MGPQQGTHSA-N	327.420	InChI=1S/C16H29N3O4/c1-19(2)15(21)9-12-7-8-13(14(10-20)23-12)18-16(22)17-11-5-3-4-6-11/h11-14,20H,3-10H2,1-2H3,(H2,17,18,22)/t12-,13-,14-/m1/s1	C16H29N3O4	CN(C)C(=O)C[C@H]1CC[C@H]([C@H](O1)CO)NC(=O)NC2CCCC2				lincs	LSM-33943;	;formula	C16H29N3O4
chebi:51224				YoYo-1		InChI=1S/C49H58N6O2.4HI/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49;;;;/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3;4*1H/q+4;;;;/p-4	[I-].[I-].[I-].[I-].[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Oc4ccccc4N3C)c3ccccc23)c2ccccc12	2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzoxazol-3-ium) tetraiodide	GRRMZXFOOGQMFA-UHFFFAOYSA-J	C49H58I4N6O2	1,1'-((4,4,7,7-tetramethyl)-4,7-diazaundecamethylene)bis-4-(3-methyl-2,3-dihydro(benzo-1,3-oxazole)-2-methylidene)quinolinium tetraiodide	1,1'-(1,3-propanediylbis((dimethyliminio)-3,1-propanediyl))bis(4-(3-methyl-2(3H)-benzoxazolylidene)methyl)quinolinium tetraiodide	1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]quinolinium} tetraiodide	1270.64194	1,1'-(4,4,7,7-tetramethyl-4,7-diazaundecamethylene)-bis-4-(3-methyl-2,3-dihydro-(benzo-1,3-oxazole)-2-methylidene)-quinolinium tetraiodide	N,N,N',N'-tetramethyl-N,N'-bis(3-(4-((3-methyl-2(3H)-benzoxazolylidene)methyl)quinolinium-1-yl)propyl)1,3-propanediaminium tetraiodide				cas	143413-85-8;	;formula	C49H58I4N6O2
chebi:47974				purine 3'-deoxyribonucleoside monophosphate		purine 3'-deoxyribonucleoside monophosphates		chebi:26392		
chebi:89217				DG(18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)		Diacylglycerol	DG(18:1w9/22:5w3)	DAG(18:1n9/22:5n3)	Diglyceride	Diacylglycerol(18:1w9/22:5w3)	669.030	DAG(40:6)	1-Oleoyl-2-docosapentaenoyl-sn-glycerol	Diacylglycerol(18:1n9/22:5n3)	OPNGKSOAWMNPIR-YZBXQAENSA-N	InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,41,44H,3-4,6,8-10,12,14-16,20,24-25,27,29-40H2,1-2H3/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-/t41-/m0/s1	Diacylglycerol(18:1/22:5)	Diacylglycerol(40:6)	DG(18:1/22:5)	DAG(18:1w9/22:5w3)	O(C[C@](CO)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])C(CCCCCCC/C=C\\CCCCCCCC)=O	C43H72O5	(2S)-1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate	DG(40:6)	DAG(18:1/22:5)	DG(18:1n9/22:5n3)		chebi:18035		hmdb	HMDB07236;	;pmid	20671299;	;formula	C43H72O5
chebi:110424				D-2,4,6-trimethylphenylalanine		C12H17NO2	2,4,6-trimethyl-D-phenylalanine	CRNOZLNQYAUXRK-LLVKDONJSA-N	(2R)-2-amino-3-(2,4,6-trimethylphenyl)propanoic acid	207.269	O=C(O)[C@H](N)CC1=C(C=C(C=C1C)C)C	InChI=1S/C12H17NO2/c1-7-4-8(2)10(9(3)5-7)6-11(13)12(14)15/h4-5,11H,6,13H2,1-3H3,(H,14,15)/t11-/m1/s1		chebi:90135		reaxys	11282764;	;formula	C12H17NO2
chebi:58731				gamma-L-glutamylputrescinium(1+)		[NH3+]CCCCNC(=O)CC[C@H]([NH3+])C([O-])=O	InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/p+1/t7-/m0/s1	C9H20N3O3	gamma-L-glutamylputrescine	WKGTVHGVLRCTCF-ZETCQYMHSA-O	(2S)-2-azaniumyl-5-[(4-azaniumylbutyl)amino]-5-oxopentanoate	218.27340				formula	C9H20N3O3
chebi:87835				framycetin(6+)		C23H52N6O13	PGBHMTALBVVCIT-VCIWKGPPSA-T	[C@@H]1([C@H]([C@@H]([C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](C[C@H]([C@@H]3O)[NH3+])[NH3+])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C[NH3+])O)O)[NH3+])O1)O)O)C[NH3+]	InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1	(1R,2R,3S,4R,6S)-4,6-bis(azaniumyl)-2-({3-O-[2,6-bis(azaniumyl)-2,6-dideoxy-beta-L-idopyranosyl]-beta-D-ribofuranosyl}oxy)-3-hydroxycyclohexyl 2,6-bis[(azaniumyl)]-2,6-dideoxy-alpha-D-glucopyranoside	620.692	neomycin B				metacyc	CPD-14142;	;formula	C23H52N6O13;	;pmid	25230155
chebi:6915				Mexicanin I		ZVLOPMNVFLSSAA-UEIZXJDVSA-N	C15H18O4	Mexicanin I	262.302	C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@@H](O)[C@@]2(C)[C@H]1C=CC2=O	InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10+,12-,13-,15+/m1/s1		chebi:37667		cas	5945-41-5;	;kegg	C09504;	;knapsack	C00003326;	;formula	C15H18O4
chebi:109833				2-(1-naphthalenyl)acetic acid [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] ester		IFKMZBOAQLTCCK-UHFFFAOYSA-N	InChI=1S/C22H21ClN2O5S/c1-25(2)31(28,29)20-13-17(10-11-19(20)23)24-21(26)14-30-22(27)12-16-8-5-7-15-6-3-4-9-18(15)16/h3-11,13H,12,14H2,1-2H3,(H,24,26)	CN(C)S(=O)(=O)C1=C(C=CC(=C1)NC(=O)COC(=O)CC2=CC=CC3=CC=CC=C32)Cl	C22H21ClN2O5S	460.932				lincs	LSM-21261;	;formula	C22H21ClN2O5S
chebi:99928				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C23H35N3O5	InChI=1S/C23H35N3O5/c1-15-12-24-16(2)14-31-20-11-18(25-22(27)17-7-9-30-10-8-17)5-6-19(20)23(28)26(3)13-21(15)29-4/h5-6,11,15-17,21,24H,7-10,12-14H2,1-4H3,(H,25,27)/t15-,16+,21+/m0/s1	BIFUFKYMXIZDEA-GCKMJXCFSA-N	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C	433.542		chebi:24995		lincs	LSM-11307;	;formula	C23H35N3O5
chebi:23246				cinnamamide		InChI=1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)	147.17390	3-phenyl-acrylamide	NC(=O)C=Cc1ccccc1	C9H9NO	APEJMQOBVMLION-UHFFFAOYSA-N	3-phenylprop-2-enamide		chebi:23247		cas	621-79-4;	;reaxys	8198107;	;formula	C9H9NO
chebi:64115				(1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin hydrochloride		cis-(+)-5-methoxy-1-methyl-2-(propylamino)tetralin hydrochloride	KIRYNZFMOLYYQB-YECZQDJWSA-N	InChI=1S/C15H23NO.ClH/c1-4-10-16-14-9-8-13-12(11(14)2)6-5-7-15(13)17-3;/h5-7,11,14,16H,4,8-10H2,1-3H3;1H/t11-,14+;/m0./s1	C15H24ClNO	Cl.CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C	(+)-AJ 76 hydrochloride	(1S,2R)-5-methoxy-1-methyl-N-propyl-1,2,3,4-tetrahydronaphthalen-2-aminium chloride	(1S,2R)-5-methoxy-1-methyl-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine hydrochloride	269.81000				reaxys	6076657;	;formula	C15H24ClNO
chebi:122367				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide		CAYTZIHCJIWWNW-FHWLQOOXSA-N	C21H32N4O5	InChI=1S/C21H32N4O5/c26-15-19-18(24-20(27)13-16-3-1-2-7-22-16)5-4-17(30-19)6-8-23-21(28)14-25-9-11-29-12-10-25/h1-3,7,17-19,26H,4-6,8-15H2,(H,23,28)(H,24,27)/t17-,18-,19-/m0/s1	420.503	C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)CC3=CC=CC=N3		chebi:22475		lincs	LSM-33810;	;formula	C21H32N4O5
chebi:128854				[(1R)-1-(hydroxymethyl)-7-methoxy-1'-(4-methoxyphenyl)sulfonyl-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-(3-pyridinyl)methanone		InChI=1S/C29H30N4O6S/c1-31-24-13-21(39-3)8-11-23(24)26-27(31)25(15-34)33(28(35)19-5-4-12-30-14-19)18-29(26)16-32(17-29)40(36,37)22-9-6-20(38-2)7-10-22/h4-14,25,34H,15-18H2,1-3H3/t25-/m0/s1	C29H30N4O6S	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)S(=O)(=O)C5=CC=C(C=C5)OC)C(=O)C6=CN=CC=C6)CO	562.639	UZBKZSZRCPDHPB-VWLOTQADSA-N				lincs	LSM-40406;	;formula	C29H30N4O6S
chebi:108513				2-(4-ethylphenoxy)acetic acid (4-nitrophenyl) ester		C16H15NO5	InChI=1S/C16H15NO5/c1-2-12-3-7-14(8-4-12)21-11-16(18)22-15-9-5-13(6-10-15)17(19)20/h3-10H,2,11H2,1H3	301.295	RWFUKWUGXDQCGQ-UHFFFAOYSA-N	CCC1=CC=C(C=C1)OCC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]		chebi:25384		lincs	LSM-19889;	;formula	C16H15NO5
chebi:17169		chebi:22697	chebi:3019	chebi:13875		benzaldehyde		benzaldehyde	Benzene carboxaldehyde	Phenylformaldehyde	InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H	106.12190	Benzaldehyde	Benzene carbaldehyde	Phenylmethanal	O=Cc1ccccc1	Benzoic aldehyde	Benzylaldehyde	Ethereal oil of bitter almonds	HUMNYLRZRPPJDN-UHFFFAOYSA-N	Synthetic oil of bitter almond	Benzanoaldehyde	Benzenemethylal	Artificial almond oil	Benzenecarbonal	C7H6O	Benzenecarboxaldehyde	Benzoic acid aldehyde		chebi:22698		wikipedia	Benzaldehyde;	;cas	100-52-7;	;pdbechem	HBX;	;kegg	C00261	C00193	D02314;	;hmdb	HMDB06115;	;formula	C7H6O;	;um-bbd_compid	c0279;	;metacyc	BENZALDEHYDE;	;pmid	23263855	20733068	21828928	21773601	12738275	16508147	15087594	15658857	11943806	20878540	16557466	16248550	21538605	12746108	1388821	18348134	21035797	12692643;	;reaxys	471223
chebi:132159				1,3'-bis(2-deoxy-beta-D-erythro-pentofuranosyl)-5-amino-5-methyl-6-\{2-oxo-1,3-diazabicyclo[2.2.0]hex-4-en-6-yl\}-1,3-diazinane-2,4-dione		N1(C(NC(C(C1C2N3C(N(C3=C2)[C@@H]4O[C@@H]([C@H](C4)O)CO)=O)(C)N)=O)=O)[C@H]5C[C@@H]([C@H](O5)CO)O	InChI=1S/C19H27N5O9/c1-19(20)15(24(17(30)21-16(19)29)14-4-9(28)11(6-26)33-14)7-2-12-22(7)18(31)23(12)13-3-8(27)10(5-25)32-13/h2,7-11,13-15,25-28H,3-6,20H2,1H3,(H,21,29,30)/t7?,8-,9-,10+,11+,13+,14+,15?,19?/m0/s1	XRPCSJFRSGTAEO-PBBWHBDVSA-N	469.447	dC64dT_dewar	C19H27N5O9				pmid	22817898;	;formula	C19H27N5O9
chebi:109573				3,4-dimethoxybenzenecarbothioic acid S-(4-chlorophenyl) ester		HXZLPWRTIGTCLO-UHFFFAOYSA-N	InChI=1S/C15H13ClO3S/c1-18-13-8-3-10(9-14(13)19-2)15(17)20-12-6-4-11(16)5-7-12/h3-9H,1-2H3	C15H13ClO3S	308.782	COC1=C(C=C(C=C1)C(=O)SC2=CC=C(C=C2)Cl)OC		chebi:51681		lincs	LSM-21001;	;formula	C15H13ClO3S
chebi:107289				1-[(3,5-dimethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methylamino]-3-(3-pyridinyl)thiourea		InChI=1S/C15H16N4O3S/c1-21-12-6-10(7-13(22-2)14(12)20)8-17-19-15(23)18-11-4-3-5-16-9-11/h3-9,17H,1-2H3,(H2,18,19,23)	COC1=CC(=CNNC(=S)NC2=CN=CC=C2)C=C(C1=O)OC	CZKSQDNCKKSSOW-UHFFFAOYSA-N	C15H16N4O3S	332.379				lincs	LSM-18643;	;formula	C15H16N4O3S
chebi:111782				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea		C24H29F3N4O4	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CNC)[C@@H](C)CO	494.508	InChI=1S/C24H29F3N4O4/c1-14-12-31(15(2)13-32)22(33)18-5-4-6-19(21(18)35-20(14)11-28-3)30-23(34)29-17-9-7-16(8-10-17)24(25,26)27/h4-10,14-15,20,28,32H,11-13H2,1-3H3,(H2,29,30,34)/t14-,15+,20+/m1/s1	KNPSDLIHJHZPLR-SIFCLUCFSA-N				lincs	LSM-23195;	;formula	C24H29F3N4O4
chebi:112122				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C26H41N3O5	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@@H]1C)C)OC)C	InChI=1S/C26H41N3O5/c1-6-11-29-15-18(2)24(32-5)16-28(4)26(31)22-8-7-21(14-23(22)34-17-19(29)3)27-25(30)20-9-12-33-13-10-20/h7-8,14,18-20,24H,6,9-13,15-17H2,1-5H3,(H,27,30)/t18-,19+,24+/m1/s1	YETRFLOTOCCFGD-IMWIBFENSA-N	475.622		chebi:24995		lincs	LSM-23534;	;formula	C26H41N3O5
chebi:53380				polyglycidol macromolecule		polyglycidol	Oxiranemethanol homopolymer	Polyglycidol	(C3H6O2)n	poly{[1-(hydroxymethyl)ethylene]oxy}	PGLD	poly(glycidol)		chebi:53223		cas	25722-70-7;	;formula	(C3H6O2)n
chebi:119138				2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-N-(2-pyridin-4-ylethyl)acetamide		C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)CN3CCOCC3	C21H32N4O5	InChI=1S/C21H32N4O5/c26-15-19-18(24-21(28)14-25-9-11-29-12-10-25)2-1-17(30-19)13-20(27)23-8-5-16-3-6-22-7-4-16/h3-4,6-7,17-19,26H,1-2,5,8-15H2,(H,23,27)(H,24,28)/t17-,18-,19-/m0/s1	ZJAQJJRCHWWGEL-FHWLQOOXSA-N	420.503		chebi:22475		lincs	LSM-30587;	;formula	C21H32N4O5
chebi:127154				N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylbenzenesulfonamide		388.482	InChI=1S/C20H24N2O4S/c1-15(24)22-18(20(19(22)14-23)16-9-5-3-6-10-16)13-21(2)27(25,26)17-11-7-4-8-12-17/h3-12,18-20,23H,13-14H2,1-2H3/t18-,19+,20+/m1/s1	CC(=O)N1[C@@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(C)S(=O)(=O)C3=CC=CC=C3	LPUDRZQFDFCAPE-AABGKKOBSA-N	C20H24N2O4S				lincs	LSM-38715;	;formula	C20H24N2O4S
chebi:77398				2-amino-2-phenylacetonitrile		NC(C#N)c1ccccc1	C8H8N2	132.16250	alpha-aminophenylacetonitrile	amino(phenyl)acetonitrile	2-amino-2-phenylacetonitrile	InChI=1S/C8H8N2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,10H2	JTIHSSVKTWPPHI-UHFFFAOYSA-N		chebi:18379		reaxys	636950;	;formula	C8H8N2
chebi:84174				12-HPE(8,10,14)TrE		(8Z,10E,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid	338.48160	12-HPTrE	CCCCC\\C=C/CC(OO)\\C=C\\C=C/CCCCCCC(O)=O	InChI=1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h8,10-11,13-14,17,19,23H,2-7,9,12,15-16,18H2,1H3,(H,21,22)/b11-8-,13-10-,17-14+	C20H34O4	(8Z,10E,14Z)-12-hydroperoxyicosatrienoic acid	(8Z,10E,14Z)-12-hydroperoxyeicosatrienoic acid	CZOASFIZEHMKCK-VHBNVGGOSA-N		chebi:64009	chebi:23899	chebi:26208	chebi:15904		formula	C20H34O4
chebi:41938				(2R,3R,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol		1-DEOXYMANNOJIRIMYCIN	163.17176	[H]OC([H])([H])[C@@]1([H])N([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]	LXBIFEVIBLOUGU-KVTDHHQDSA-N	(2R,3R,4R,5R)-2-(hydroxymethyl)piperidine-3,4,5-triol	InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1	DMJ	C6H13NO4				cas	84444-90-6;	;pdbechem	DMJ;	;kegg	C10141;	;knapsack	C00002035;	;formula	C6H13NO4
chebi:52525				5-methyl-D-tryptophan		218.25180	Cc1ccc2[nH]cc(C[C@@H](N)C(O)=O)c2c1	HUNCSWANZMJLPM-SNVBAGLBSA-N	C12H14N2O2	InChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)/t10-/m1/s1		chebi:52524		formula	C12H14N2O2
chebi:101515				LSM-12878		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C#N)C5=CC=CC=C5N2C)[C@@H](C)CO	600.730	DEQYHGFYIZKXEQ-DUELTEGESA-N	C33H36N4O5S	InChI=1S/C33H36N4O5S/c1-22-18-37(23(2)20-38)33(39)32-31(28-14-7-8-15-29(28)36(32)4)27-13-6-5-11-25(27)21-42-30(22)19-35(3)43(40,41)26-12-9-10-24(16-26)17-34/h5-16,22-23,30,38H,18-21H2,1-4H3/t22-,23+,30-/m1/s1		chebi:46867		lincs	LSM-12878;	;formula	C33H36N4O5S
chebi:109439				1,1-dioxo-N-(2-oxolanylmethyl)-3-thiolanamine		InChI=1S/C9H17NO3S/c11-14(12)5-3-8(7-14)10-6-9-2-1-4-13-9/h8-10H,1-7H2	C9H17NO3S	FKPZYRCJJKDBAX-UHFFFAOYSA-N	C1CC(OC1)CNC2CCS(=O)(=O)C2	219.303				lincs	LSM-20837;	;formula	C9H17NO3S
chebi:114362				3-[(2-fluorophenyl)methyl]-5-propyl-N-(pyridin-4-ylmethyl)-7-triazolo[4,5-d]pyrimidinamine		IKYOARDCZOPQGN-UHFFFAOYSA-N	377.419	CCCC1=NC2=C(C(=N1)NCC3=CC=NC=C3)N=NN2CC4=CC=CC=C4F	C20H20FN7	InChI=1S/C20H20FN7/c1-2-5-17-24-19(23-12-14-8-10-22-11-9-14)18-20(25-17)28(27-26-18)13-15-6-3-4-7-16(15)21/h3-4,6-11H,2,5,12-13H2,1H3,(H,23,24,25)				lincs	LSM-25822;	;formula	C20H20FN7
chebi:102855				4-methoxy-N-[(5S,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C28H37N3O7	527.610	InChI=1S/C28H37N3O7/c1-18-14-31(26(32)17-35-4)19(2)16-38-24-13-21(29-27(33)20-7-10-22(36-5)11-8-20)9-12-23(24)28(34)30(3)15-25(18)37-6/h7-13,18-19,25H,14-17H2,1-6H3,(H,29,33)/t18-,19-,25-/m1/s1	YQOYUVQVCGNRJC-MPCDZSKCSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)COC		chebi:24995		lincs	LSM-14201;	;formula	C28H37N3O7
chebi:99010				LSM-10389		InChI=1S/C35H41N3O5/c1-23-19-38(24(2)21-39)34(40)32-31(28-17-11-12-18-29(28)37(32)4)27-16-10-9-15-26(27)22-43-30(23)20-36(3)35(41)33(42-5)25-13-7-6-8-14-25/h6-18,23-24,30,33,39H,19-22H2,1-5H3/t23-,24+,30-,33+/m0/s1	583.718	C35H41N3O5	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H](C4=CC=CC=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO	ZXKFKEACMTVYCV-HHUUCLDOSA-N		chebi:46867		lincs	LSM-10389;	;formula	C35H41N3O5
chebi:15917		chebi:12598	chebi:21720		N-(D-glucopyranosyl)nicotinate		285.25004	1-D-glucopyranosylpyridinium-3-carboxylate	InChI=1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/t7-,8-,9+,10-,11?/m1/s1	C12H15NO7	OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O	N-glucosylnicotinate	CRXJVFIHZPTDKA-YBTJCZCISA-N				beilstein	4157144;	;formula	C12H15NO7
chebi:17196		chebi:21242	chebi:13083	chebi:6191	chebi:40902		L-asparagine		N[C@@H](CC(N)=O)C(O)=O	alpha-aminosuccinamic acid	(S)-2-amino-3-carbamoylpropanoic acid	N	L-asparagine	L-Asparagin	DCXYFEDJOCDNAF-REOHCLBHSA-N	(2S)-2,4-diamino-4-oxobutanoic acid	L-Asparagine	Aspartamic acid	ASPARAGINE	C4H8N2O3	(S)-Asparagine	Asn	(2S)-2-amino-3-carbamoylpropanoic acid	InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1	132.11800	L-2-aminosuccinamic acid	2-Aminosuccinamic acid	L-aspartic acid beta-amide		chebi:22658	chebi:83813	chebi:15705	chebi:22653		wikipedia	Asparagine;	;pdbechem	ASN;	;ecmdb	ECMDB00168;	;formula	C4H8N2O3;	;cas	70-47-3;	;metacyc	ASN;	;knapsack	C00001341;	;pmid	15907185	21854356	21800258	12142634	16368161	17497286	22513289	16668324	16190636;	;beilstein	1723527;	;kegg	C00152;	;hmdb	HMDB00168;	;ymdb	YMDB00226;	;gmelin	3334;	;drugbank	DB00174;	;reaxys	1723527
chebi:39245				beta,beta-trehalose		C12H22O11	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m1/s1	beta-D-Glcp-(1<->1)-beta-D-Glcp	beta-D-glucopyranosyl beta-D-glucopyranoside	342.29648	HDTRYLNUVZCQOY-NCFXGAEVSA-N	OC[C@H]1O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O		chebi:27082	chebi:22798		beilstein	1435358;	;formula	C12H22O11
chebi:3929				Cryogenine		Vertine	Lythran-12-one, 4'',5''-dimethoxy-2'-hydroxy-, (10-alpha)-	COc1cc2[C@@H]3C[C@@H](OC(=O)\\C=C/c4ccc(O)c(c4)-c2cc1OC)[C@H]1CCCCN1C3	C26H29NO5	435.513	Cryogenine	InChI=1S/C26H29NO5/c1-30-24-13-18-17-12-23(21-5-3-4-10-27(21)15-17)32-26(29)9-7-16-6-8-22(28)20(11-16)19(18)14-25(24)31-2/h6-9,11,13-14,17,21,23,28H,3-5,10,12,15H2,1-2H3/b9-7-/t17-,21-,23-/m1/s1	UBSAECZDGDZVCX-CZRXUGQMSA-N				cas	10308-13-1;	;kegg	C10585;	;knapsack	C00002330;	;formula	C26H29NO5
chebi:128602				LSM-40156		CC=CC1=CC2=C(C=C1)N[C@H]([C@H]3[C@@H]2N(CC3)C(=O)C4=NC=CN=C4)CO	NXDJMDMXSLLZJH-JVPBZIDWSA-N	C20H22N4O2	InChI=1S/C20H22N4O2/c1-2-3-13-4-5-16-15(10-13)19-14(18(12-25)23-16)6-9-24(19)20(26)17-11-21-7-8-22-17/h2-5,7-8,10-11,14,18-19,23,25H,6,9,12H2,1H3/t14-,18-,19-/m0/s1	350.415				lincs	LSM-40156;	;formula	C20H22N4O2
chebi:99260				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-pyridinecarboxamide		InChI=1S/C24H28N4O4/c29-17-22-21(26-24(31)18-8-10-25-11-9-18)7-6-20(32-22)16-23(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-11,20-22,29H,12-17H2,(H,26,31)/t20-,21+,22+/m1/s1	C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@H]3C=C[C@@H]([C@@H](O3)CO)NC(=O)C4=CC=NC=C4	BQXPJFPCKYJDQK-FSSWDIPSSA-N	436.504	C24H28N4O4				lincs	LSM-10639;	;formula	C24H28N4O4
chebi:31572		chebi:84944		ethyl linoleate		ethyl (Z,Z)-9,12-octadecadienoate	Linoleic acid ethyl ester	9,12-Octadecadienoic acid ethyl ester	ethyl (9Z,12Z)-octadecadienoate	308.49860	InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11-	FMMOOAYVCKXGMF-MURFETPASA-N	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OCC	C20H36O2	ethyl (9Z,12Z)-octadeca-9,12-dienoate	Ethyl cis,cis-9,12-octadecadienoate		chebi:13209		kegg	D01590;	;formula	C20H36O2;	;cas	544-35-4;	;reaxys	1727827;	;knapsack	C00030223;	;pmid	24689699	24508058	23627892
chebi:126403				1-[(1R,2aS,8bS)-1-(hydroxymethyl)-4-[(4-methoxyphenyl)-oxomethyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-(2-pyridinyl)ethanone		COC1=CC=C(C=C1)C(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)CC4=CC=CC=N4)CO)C5=CC=CC=C52	443.495	InChI=1S/C26H25N3O4/c1-33-19-11-9-17(10-12-19)26(32)28-15-22-25(20-7-2-3-8-21(20)28)23(16-30)29(22)24(31)14-18-6-4-5-13-27-18/h2-13,22-23,25,30H,14-16H2,1H3/t22-,23+,25+/m1/s1	C26H25N3O4	DGLFMVGGHBCJKX-CUYJMHBOSA-N				lincs	LSM-37968;	;formula	C26H25N3O4
chebi:15551		chebi:10911	chebi:114125	chebi:26323	chebi:8512	chebi:4625	chebi:10910		prostaglandin E2		dinoprostonum	Propess	(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprosta-5,13-dienoate	Dinoprostone	Dinoproston	352.46510	dinoprostona	(5Z,11alpha,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid	Prostin E2	CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC(O)=O	(E,Z)-(1R,2R,3R)-7-(3-Hydroxy-2-((3S)-(3-hydroxy-1-octenyl))-5-oxocyclopentyl)-5-heptenoic acid	(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate	Prepidil	C20H32O5	(15S)-prostaglandin E2	Prostaglandin E2	XEYBRNLFEZDVAW-ARSRFYASSA-N	dinoprostone	(Z)-7-((1R,2R,3R)-3-hydroxy-2-((S,E)-3-hydroxyoct-1-enyl)-5-oxocyclopentyl)hept-5-enoic acid	(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid	PGE2	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1		chebi:26338		wikipedia	Prostaglandin_E2;	;kegg	D00079	C00584;	;formula	C20H32O5;	;lipid_maps_instance	LMFA03010003;	;cas	363-24-6;	;patent	DE2011969	GB851827	US3598858	NL6505799;	;metacyc	5Z13E-15S-1115-DIHYDROXY-9-OXOPROS;	;reaxys	2224724;	;beilstein	2224724;	;hmdb	HMDB01220;	;drugbank	DB00917;	;pmid	7224729	24501112	7836930
chebi:4044				Cypripedin		C16H12O5	BMYGDZTYQFCHKI-UHFFFAOYSA-N	284.264	COC1=CC(=O)c2c(ccc3c(OC)c(O)ccc23)C1=O	InChI=1S/C16H12O5/c1-20-13-7-12(18)14-8-5-6-11(17)16(21-2)9(8)3-4-10(14)15(13)19/h3-7,17H,1-2H3	Cypripedin		chebi:25962		cas	8031-72-9;	;kegg	C10323;	;knapsack	C00002812;	;formula	C16H12O5
chebi:28014		chebi:21043	chebi:4199		D-idose		D-idose	D-ido-hexose	D-ido-Hexose	InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m1/s1	180.15588	C6H12O6	GZCGUPFRVQAUEE-ZXXMMSQZSA-N	D-Ido	[H][C@@](O)(CO)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C=O	D-Idose		chebi:37709	chebi:17608		cas	5978-95-0;	;kegg	C06466;	;formula	C6H12O6
chebi:50302				terpentetriene		(3R,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-(3-methylidenepent-4-en-1-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene	terpentetriene	C20H32	272.46808	[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CCC(=C)C=C	InChI=1S/C20H32/c1-7-15(2)11-13-19(5)17(4)12-14-20(6)16(3)9-8-10-18(19)20/h7,9,17-18H,1-2,8,10-14H2,3-6H3/t17-,18+,19-,20-/m1/s1	DTIVNEHSCKVQIB-IYWMVGAKSA-N				formula	C20H32
chebi:7880				9-[2-(phosphonomethoxy)ethyl]guanine		PMEG	C8H12N5O5P	InChI=1S/C8H12N5O5P/c9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14)	Nc1nc(=O)c2ncn(CCOCP(O)(O)=O)c2[nH]1	9-((2-Phosphonylmethoxy)ethyl)guanine	289.185	NZVORGQIEFTOQZ-UHFFFAOYSA-N				cas	114088-58-3;	;kegg	C11184;	;formula	C8H12N5O5P
chebi:79842				20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol		17-(Trifluorovinyl)-3-(methyl ether)-17beta-estradiol	InChI=1S/C21H25F3O2/c1-20-9-7-15-14-6-4-13(26-2)11-12(14)3-5-16(15)17(20)8-10-21(20,25)18(22)19(23)24/h4,6,11,15-17,25H,3,5,7-10H2,1-2H3/t15-,16-,17+,20+,21-/m1/s1	C21H25F3O2	366.41720	COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)=C(F)F)[C@@H]3CCc2c1	AWUGBSODAQALNP-JPDLMGPVSA-N				kegg	C15340;	;formula	C21H25F3O2
chebi:71736				phosphatidylethanolamine 38:3 zwitterion		PE(38:3)	PE 38:3	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	phosphatidylethanolamine(38:3)	C43H80NO8P	770.0710		chebi:64612		formula	C43H80NO8P
chebi:16737		chebi:3910	chebi:23406	chebi:14029		creatinine		2-Amino-1-methylimidazolin-4-one	1-Methylhydantoin-2-imide	Kreatinin	creatinine	CN1CC(=O)NC1=N	113.11800	Creatine anhydride	Creatinine	C4H7N3O	InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)	2-imino-1-methylimidazolidin-4-one	creatinina	1-methylglycocyamidine	DDRJAANPRJIHGJ-UHFFFAOYSA-N	1-Methylglycocyamidine	2-amino-1,5-dihydro-1-methyl-4H-Imidazol-4-one		chebi:24995		wikipedia	Creatinine;	;kegg	D03600	C00791;	;hmdb	HMDB00562;	;formula	C4H7N3O;	;cas	60-27-5;	;reaxys	112064;	;pmid	22459582	22331238	19968328	17422601	17190852	22166252	22212624	22223530	22390548	19236048	22349552	22498455	22432114	22338083	22441184	18182718	21775764	11981083	22121923	22047975	22207347	19715855	11256540;	;metacyc	CREATININE
chebi:104201				2-(1,3-benzodioxol-5-ylmethylamino)-N-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)acetamide		394.425	InChI=1S/C21H22N4O4/c1-14-20(21(27)25(24(14)2)16-6-4-3-5-7-16)23-19(26)12-22-11-15-8-9-17-18(10-15)29-13-28-17/h3-10,22H,11-13H2,1-2H3,(H,23,26)	C21H22N4O4	HHIHHYXYXHILOT-UHFFFAOYSA-N	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)CNCC3=CC4=C(C=C3)OCO4		chebi:22475		lincs	LSM-15565;	;formula	C21H22N4O4
chebi:91150				Phe-Leu		L-phenylalanyl-L-leucine	phenylalanylleucine	278.347	C(=O)([C@@H](N)CC1=CC=CC=C1)N[C@H](C(=O)O)CC(C)C	L-Phe-L-Leu	phenylalanyl-leucine	C15H22N2O3	InChI=1S/C15H22N2O3/c1-10(2)8-13(15(19)20)17-14(18)12(16)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1	FL	RFCVXVPWSPOMFJ-STQMWFEESA-N		chebi:46761		cas	3303-55-7;	;reaxys	2814491;	;formula	C15H22N2O3;	;pmid	25457500
chebi:131607				2-phenylpropan-2-ol		2-phenylisopropanol	136.191	InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3	C(C1=CC=CC=C1)(O)(C)C	dimethylphenylcarbinol	alpha-cumyl alcohol	alpha,alpha-dimethylbenzenemethanol	C9H12O	BDCFWIDZNLCTMF-UHFFFAOYSA-N	phenyldimethylcarbinol	1-hydroxycumene	2-phenylpropan-2-ol	2-phenyl-2-propanol	dimethylphenylmethanol	alpha,alpha-dimethylbenzyl aldohol		chebi:22743	chebi:26878		cas	617-94-7;	;pmid	1276088	22033099	3811631;	;formula	C9H12O;	;reaxys	1905012
chebi:32679				glutaminium		NC(=O)CCC([NH3+])C(O)=O	H2gln(+)	C5H11N2O3	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1	glutamine cation	147.15252	glutaminium	ZDXPYRJPNDTMRX-UHFFFAOYSA-O	4-amino-1-carboxy-4-oxobutan-1-aminium				formula	C5H11N2O3
chebi:32896		chebi:10859	chebi:1265		(2R)-O-phospho-3-sulfolactic acid		250.12204	(2R)-Phosphosulfolactate	(2R)-2-(phosphonooxy)-3-sulfopropanoic acid	OC(=O)[C@H](CS(O)(=O)=O)OP(O)(O)=O	(2R)-O-phospho-3-sulfolactic acid	C3H7O9PS	(2R)-2-Phospho-3-sulfolactate	CABHHUMGNFUZCZ-REOHCLBHSA-N	InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/t2-/m0/s1		chebi:36952	chebi:38031		kegg	C11536;	;formula	C3H7O9PS
chebi:90929				lesinurad		lesinurad	{[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid	Zurampic	C17H14BrN3O2S	C=1C=C(C2=C(C1N3C(=NN=C3Br)SCC(O)=O)C=CC=C2)C4CC4	404.282	RDEA 594	InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23)	FGQFOYHRJSUHMR-UHFFFAOYSA-N	RDEA594		chebi:35683	chebi:25384		wikipedia	Lesinurad;	;kegg	D09921;	;formula	C17H14BrN3O2S;	;cas	878672-00-5;	;pmid	24703353	26165106	25603039	26170627	24509406	26742777	26073200;	;reaxys	12932464
chebi:90518				victoria blue R		InChI=1S/C29H31N3.ClH/c1-6-30-28-20-19-27(25-9-7-8-10-26(25)28)29(21-11-15-23(16-12-21)31(2)3)22-13-17-24(18-14-22)32(4)5;/h7-20H,6H2,1-5H3;1H	CI 44040	victoria blue	[Cl-].C1=CC(C=CC1=[N+](C)C)=C(C=2C=3C=CC=CC3C(=CC2)NCC)C=4C=CC(=CC4)N(C)C	C.I. 44040	Basic blue K	C.I. Basic Blue 11	458.038	basic blue 11	JEVGKYBUANQAKG-UHFFFAOYSA-N	4-{[4-(dimethylamino)phenyl][4-(ethylamino)naphthalen-1-yl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride	C29H32ClN3				wikipedia	Victoria_blue_R;	;cas	2185-86-6;	;reaxys	3898694;	;formula	C29H32ClN3
chebi:104463				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C29H39N3O4/c1-20-17-32(15-14-22-8-6-5-7-9-22)21(2)19-36-26-13-12-24(30-28(33)23-10-11-23)16-25(26)29(34)31(3)18-27(20)35-4/h5-9,12-13,16,20-21,23,27H,10-11,14-15,17-19H2,1-4H3,(H,30,33)/t20-,21-,27+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4	PRTUIZBAVMDHAZ-NOMHHCBYSA-N	C29H39N3O4	493.639		chebi:24995		lincs	LSM-15827;	;formula	C29H39N3O4
chebi:57328				3'-dephospho-CoA(2-)		InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/p-2/t11-,14-,15-,16+,20-/m1/s1	adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] diphosphate}	C21H33N7O13P2S	685.53800	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS	KDTSHFARGAKYJN-IBOSZNHHSA-L				formula	C21H33N7O13P2S
chebi:126634				(6R,7R,8R)-8-(hydroxymethyl)-4-(1-oxopropyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		HIXZTRBEXPKGLV-SXWKCWPCSA-N	389.448	CCC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4	InChI=1S/C23H23N3O3/c1-2-21(28)25-13-19-23(20(15-27)26(19)22(29)14-25)18-9-7-16(8-10-18)5-6-17-4-3-11-24-12-17/h3-4,7-12,19-20,23,27H,2,13-15H2,1H3/t19-,20-,23+/m0/s1	C23H23N3O3				lincs	LSM-38197;	;formula	C23H23N3O3
chebi:100062				LSM-11441		InChI=1S/C31H36N2O6/c1-21-17-33(22(2)19-34)30(35)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-38-29(21)18-32(3)31(36)39-25-15-13-24(37-4)14-16-25/h5-16,21-22,29,34H,17-20H2,1-4H3/t21-,22+,29+/m0/s1	FTPUTVYFFNSJIR-DKGMKSHISA-N	C31H36N2O6	532.629	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OC4=CC=C(C=C4)OC)[C@H](C)CO		chebi:51683		lincs	LSM-11441;	;formula	C31H36N2O6
chebi:78973				ascr#35		19R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-icosenoic acid	19R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-eicosenoic acid	InChI=1S/C26H48O6/c1-21(31-26-24(28)20-23(27)22(2)32-26)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-25(29)30/h17,19,21-24,26-28H,3-16,18,20H2,1-2H3,(H,29,30)/b19-17+/t21-,22+,23-,24-,26-/m1/s1	GIUKRFWFBBFDTQ-LAOJQUNESA-N	(2E,19R)-19-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]eicos-2-enoic acid	C[C@H](CCCCCCCCCCCCCCC\\C=C\\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	C26H48O6	456.65570	(2E,19R)-19-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]icos-2-enoic acid		chebi:79020		cas	1355681-85-4;	;smid	ascr%2335%0D;	;reaxys	22233489;	;formula	C26H48O6;	;pmid	22239548
chebi:98761				1-[(2S,3S)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea		481.583	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@@H](CN(C)S(=O)(=O)C2=CC=CC=C2)OC	PETXHQBGDUFNPW-NJNPRVFISA-N	C23H32FN3O5S	InChI=1S/C23H32FN3O5S/c1-17(22(32-4)15-26(3)33(30,31)19-10-6-5-7-11-19)14-27(18(2)16-28)23(29)25-21-13-9-8-12-20(21)24/h5-13,17-18,22,28H,14-16H2,1-4H3,(H,25,29)/t17-,18+,22+/m0/s1		chebi:35358		lincs	LSM-10140;	;formula	C23H32FN3O5S
chebi:118652				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]-2-methoxyacetamide		328.405	InChI=1S/C16H28N2O5/c1-22-11-15(20)17-13-6-5-12(23-14(13)10-19)9-16(21)18-7-3-2-4-8-18/h12-14,19H,2-11H2,1H3,(H,17,20)/t12-,13-,14+/m1/s1	C16H28N2O5	DVRCOHXMQROJRA-MCIONIFRSA-N	COCC(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CC(=O)N2CCCCC2				lincs	LSM-30101;	;formula	C16H28N2O5
chebi:117276				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		NKIFYSADZLZERH-UYEWBUFNSA-N	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6	InChI=1S/C32H34N2O5/c35-19-29-32-27(26-15-24(12-13-28(26)39-32)34-31(37)14-20-6-7-20)16-25(38-29)17-30(36)33-18-21-8-10-23(11-9-21)22-4-2-1-3-5-22/h1-5,8-13,15,20,25,27,29,32,35H,6-7,14,16-19H2,(H,33,36)(H,34,37)/t25-,27+,29+,32-/m1/s1	526.624	C32H34N2O5				lincs	LSM-28725;	;formula	C32H34N2O5
chebi:75326				8-oxo-ETE(1-)		C20H29O3	8-KETE(1-)	InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,14-11-,16-13+	CCCCC\\C=C/C\\C=C/C=C/C(=O)C\\C=C/CCCC([O-])=O	317.44250	(5Z,9E,11Z,14Z)-8-oxoicosa-5,9,11,14-tetraenoate	8-keto-ETE(1-)	ULAXHDZCBOQYGV-HEJOTXCHSA-M		chebi:76567	chebi:131859	chebi:59836	chebi:57560		pmid	17045234;	;formula	C20H29O3
chebi:77458				levobupivacaine(1+)		InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/p+1/t16-/m0/s1	289.43510	C18H29N2O	levobupivacaine cation	(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium	LEBVLXFERQHONN-INIZCTEOSA-O	CCCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C		chebi:77457		formula	C18H29N2O
chebi:52605				N'-acetyl-2-hydroxybenzohydrazide		N-acetylsalicylhydrazide	CC(=O)NNC(=O)c1ccccc1O	VDACCTGBJAMTDN-UHFFFAOYSA-N	N-acetylsalicylhydrazidate	N-acetylsalicylhydrazine	194.18730	InChI=1S/C9H10N2O3/c1-6(12)10-11-9(14)7-4-2-3-5-8(7)13/h2-5,13H,1H3,(H,10,12)(H,11,14)	N'-acetyl-2-hydroxybenzohydrazide	H3ashz	C9H10N2O3		chebi:35363		beilstein	2647488;	;formula	C9H10N2O3
chebi:114608				N-[4-(dimethylamino)phenyl]-2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide		C20H19N5O2	CN(C)C1=CC=C(C=C1)NC(=O)CN2C(=O)C3=CC4=CC=CC=C4N3C=N2	361.398	PNCFCEUAEBGJQO-UHFFFAOYSA-N	InChI=1S/C20H19N5O2/c1-23(2)16-9-7-15(8-10-16)22-19(26)12-25-20(27)18-11-14-5-3-4-6-17(14)24(18)13-21-25/h3-11,13H,12H2,1-2H3,(H,22,26)				lincs	LSM-26070;	;formula	C20H19N5O2
chebi:105799				N-oleoyl-(4E,14Z)-sphingadienine-1-phosphocholine		InChI=1S/C41H79N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h11,13,20-21,32,34,39-40,44H,6-10,12,14-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b13-11-,21-20-,34-32+/t39-,40+/m0/s1	727.051	(2S,3R,4E,14Z)-3-hydroxy-2-{[(9Z)-octadec-9-enoyl]amino}octadeca-4,14-dien-1-yl 2-(trimethylazaniumyl)ethyl phosphate	N-(9Z-octadecenoyl)-4E,14Z-sphingadienine-1-phosphocholine	sphingomyelin d18:2/18:1	[C@@H]([C@@H](/C=C/CCCCCCCC/C=C\\CCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)CCCCCCC/C=C\\CCCCCCCC	YMTVMVYOUDDTQJ-UOMMIRHQSA-N	C41H79N2O6P	SM(d18:2/18:1)		chebi:72520		pmid	25502724;	;formula	C41H79N2O6P;	;lipid_maps_instance	LMSP03010047
chebi:69980				Mammea F/BB, (-)-		(-)-5,7-dihydroxy-4-(1-hydroxypentyl)-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2Hchromen-2-one	C24H32O6	CCCC[C@H](O)c1cc(=O)oc2c(C(=O)[C@@H](C)CC)c(O)c(CC=C(C)C)c(O)c12	SHDUHTPASIJRFI-YOEHRIQHSA-N	416.50730	InChI=1S/C24H32O6/c1-6-8-9-17(25)16-12-18(26)30-24-19(16)22(28)15(11-10-13(3)4)23(29)20(24)21(27)14(5)7-2/h10,12,14,17,25,28-29H,6-9,11H2,1-5H3/t14-,17-/m0/s1				pmid	21214226;	;formula	C24H32O6
chebi:51220				zinc tetramesitylporphyrin		846.42904	[5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrinato(2-)-kappa(4)N(21),N(22),N(23),N(24)]zinc	XVBBVBUMPPXULW-XYIYAAJRSA-N	InChI=1S/C56H52N4.Zn/c1-29-21-33(5)49(34(6)22-29)53-41-13-15-43(57-41)54(50-35(7)23-30(2)24-36(50)8)45-17-19-47(59-45)56(52-39(11)27-32(4)28-40(52)12)48-20-18-46(60-48)55(44-16-14-42(53)58-44)51-37(9)25-31(3)26-38(51)10;/h13-28H,1-12H3;/q-2;+2/b53-41+,53-42+,54-43+,54-45+,55-44+,55-46+,56-47+,56-48+;	Cc1cc(C)c(c(C)c1)C1=C2C=CC3=[N]2[Zn]24n5c1ccc5C(c1c(C)cc(C)cc1C)=C1C=CC(C(c5c(C)cc(C)cc5C)=c5ccc(=C3c3c(C)cc(C)cc3C)n25)=[N]41	C56H52N4Zn				beilstein	4648207;	;formula	C56H52N4Zn
chebi:97183				LSM-8562		InChI=1S/C27H34N4O5S/c1-19-13-31(20(2)16-32)27(33)24-12-8-7-11-23(24)22-10-6-5-9-21(22)17-36-25(19)14-30(4)37(34,35)26-15-29(3)18-28-26/h5-12,15,18-20,25,32H,13-14,16-17H2,1-4H3/t19-,20-,25+/m0/s1	C27H34N4O5S	JSYMGQYFJZOBEJ-ZYLNGJIFSA-N	526.650	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@@H](C)CO				lincs	LSM-8562;	;formula	C27H34N4O5S
chebi:77967				dibenziodolium chloride		InChI=1S/C12H8I.ClH/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h1-8H;1H/q+1;/p-1	314.54900	FCFZKAVCDNTYID-UHFFFAOYSA-M	2,2'-biphenylyleneiodonium chloride	dibenzo[b,d]iodolium chloride	[Cl-].[I+]1c2ccccc2-c2ccccc12	Diphenyleneiodonium chloride	C12H8ClI				cas	4673-26-1;	;pmid	24316011	24188932	24633425	24086766;	;formula	C12H8ClI;	;reaxys	3918620
chebi:71104				N-docosenoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	C45H85NO8		chebi:70815		formula	C45H85NO8
chebi:26355				heme b		(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoato)iron	heme	haem b	CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2	InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;	Heme B	Protoheme IX	protoheme	PROTOPORPHYRIN IX CONTAINING FE	(protoporphyrinato)iron	616.48700	KABFMIBPWCXCRK-RGGAHWMASA-L	[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron	C34H32FeN4O4	Haem	Protoheme	heme b				pdbechem	HEM;	;kegg	C00032;	;come	MOL000013;	;formula	C34H32FeN4O4;	;cas	14875-96-8;	;pdb	3KS0;	;pmid	20546754;	;ecmdb	ECMDB03178
chebi:121183				5-(3,4-dimethoxyphenyl)-N-(3-pyridinyl)-3-isoxazolecarboxamide		InChI=1S/C17H15N3O4/c1-22-14-6-5-11(8-16(14)23-2)15-9-13(20-24-15)17(21)19-12-4-3-7-18-10-12/h3-10H,1-2H3,(H,19,21)	C17H15N3O4	325.319	COC1=C(C=C(C=C1)C2=CC(=NO2)C(=O)NC3=CN=CC=C3)OC	UAIKQYGGEYNLIZ-UHFFFAOYSA-N		chebi:51681		lincs	LSM-32626;	;formula	C17H15N3O4
chebi:102396				2-[(3R,6aS,8S,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		C1C[C@H]2[C@@H](COC[C@@H](CN2)O)O[C@@H]1CC(=O)N3CCC4=CC=CC=C4C3	360.448	C20H28N2O4	InChI=1S/C20H28N2O4/c23-16-10-21-18-6-5-17(26-19(18)13-25-12-16)9-20(24)22-8-7-14-3-1-2-4-15(14)11-22/h1-4,16-19,21,23H,5-13H2/t16-,17+,18+,19-/m1/s1	MNYFKSZVIZZWBR-YDZRNGNQSA-N				lincs	LSM-13747;	;formula	C20H28N2O4
chebi:111369				N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-4-oxo-6-(1-pyrrolidinylsulfonyl)-3-quinolinecarboxamide		IAHRFITVYHLZNO-UHFFFAOYSA-N	InChI=1S/C25H27N3O6S/c1-16(17-5-8-22-23(13-17)34-12-11-33-22)26-25(30)20-15-27(2)21-7-6-18(14-19(21)24(20)29)35(31,32)28-9-3-4-10-28/h5-8,13-16H,3-4,9-12H2,1-2H3,(H,26,30)	497.565	CC(C1=CC2=C(C=C1)OCCO2)NC(=O)C3=CN(C4=C(C3=O)C=C(C=C4)S(=O)(=O)N5CCCC5)C	C25H27N3O6S				lincs	LSM-22825;	;formula	C25H27N3O6S
chebi:33883				fructuronic acids				chebi:24592		formula	
chebi:52353				chlorine perchlorate		ClOCl(=O)(=O)=O	ClOClO3	(chlorooxy)chlorane trioxide	Cl2O4	InChI=1S/Cl2O4/c1-6-2(3,4)5	134.90400	JRONPIZRZBBOBR-UHFFFAOYSA-N				wikipedia	Chlorine_perchlorate;	;cas	27218-16-2;	;reaxys	16498860;	;formula	Cl2O4
chebi:115119				3-tert-butyl-7-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]thio]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one		C18H18N4O4S2	CC(C)(C)C1=NN=C2N(C1=O)N=C(S2)SCC(=O)C3=CC4=C(C=C3)OCCO4	GBODLDMNXWLBRB-UHFFFAOYSA-N	418.493	InChI=1S/C18H18N4O4S2/c1-18(2,3)14-15(24)22-16(20-19-14)28-17(21-22)27-9-11(23)10-4-5-12-13(8-10)26-7-6-25-12/h4-5,8H,6-7,9H2,1-3H3				lincs	LSM-26580;	;formula	C18H18N4O4S2
chebi:75914				1-oleoyl-2-O-arachidonyl-sn-glycerol		629.00800	InChI=1S/C41H72O4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44-40(38-42)39-45-41(43)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,40,42H,3-10,12,14-16,20,24-26,28,30-39H2,1-2H3/b13-11-,19-17-,22-18-,23-21-,29-27-/t40-/m0/s1	1-oleoyl-2-arachidonyl-sn-glyceryl ether	(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-yloxy]propyl (9Z)-octadec-9-enoate	C41H72O4	1-(9Z-octadecenoyl)-2-O-(5Z,8Z,11Z,14Z-eicosatetraenyl)-sn-glycerol	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](CO)OCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	QESYQJQDGVGRIA-QUJQOUSVSA-N	1-(9Z)-octadecenoyl -2-O-(5Z,8Z,11Z,14Z)-icosatetraenyl-sn-glycerol		chebi:64611	chebi:17408		formula	C41H72O4
chebi:80830				Germacrone		CAULGCQHVOVVRN-UPAULDTKSA-N	InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h7-8H,5-6,9-10H2,1-4H3/b12-8+,13-7-	C15H22O	CC(C)=C1C\\C=C(C)\\CCC=C(C)CC1=O	218.33460				cas	6902-91-6;	;kegg	C16966;	;formula	C15H22O
chebi:69361				Tritoniopsin C, rel-		InChI=1S/C24H38O6/c1-6-7-19(26)30-23(4)9-8-16(25)13(2)10-17-21-20(22(23)29-17)15-11-18(24(21,5)27)28-12-14(15)3/h14-18,20-22,25,27H,2,6-12H2,1,3-5H3/t14-,15+,16-,17+,18+,20+,21+,22+,23+,24-/m0/s1	QXOPUTCYOIAJPS-CVMYZUFNSA-N	rel-(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-8,13-Dihydroxy-4,8,16-trimethyl-12-methylene-6,17-dioxatetracyclo[8.6.1.1(3,7).0(2,9)]octadec-16-yl butyrate	422.55490	C24H38O6	[H][C@]12CC(=C)[C@@H](O)CC[C@@](C)(OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]3([H])C[C@@]([H])(OC[C@@H]3C)[C@](C)(O)[C@]21[H]		chebi:50477		pmid	21861494;	;formula	C24H38O6
chebi:59606				sodium hexachloroplatinate		sodium hexachloridoplatinate(IV)	Cl6Na2Pt	InChI=1S/6ClH.2Na.Pt/h6*1H;;;/q;;;;;;2*+1;+4/p-6	Disodium hexachloroplatinate	sodium hexachloridoplatinate(2-)	QGFSULIVEYGQQY-UHFFFAOYSA-H	453.78200	[Na+].[Na+].Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl				cas	16923-58-3;	;pmid	2936374;	;formula	Cl6Na2Pt
chebi:93636				4-(diphenylmethylene)-1,1-dimethylpiperidin-1-ium		InChI=1S/C20H24N/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3/q+1	LCTZPQRFOZKZNK-UHFFFAOYSA-N	C20H24N	C[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)CC1)C	278.412				lincs	LSM-4102;	;formula	C20H24N
chebi:126068				1-[(1R,2aS,8bS)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-(dimethylamino)ethanone		LWBYNKVXAWZHSQ-URVUXULASA-N	CN(C)CC(=O)N1C[C@@H]2[C@@H]([C@@H](N2CC3=C(C=CC(=C3)F)F)CO)C4=CC=CC=C41	401.450	InChI=1S/C22H25F2N3O2/c1-25(2)12-21(29)27-11-19-22(16-5-3-4-6-18(16)27)20(13-28)26(19)10-14-9-15(23)7-8-17(14)24/h3-9,19-20,22,28H,10-13H2,1-2H3/t19-,20+,22+/m1/s1	C22H25F2N3O2				lincs	LSM-37635;	;formula	C22H25F2N3O2
chebi:88979				TG(18:1(11Z)/18:0/18:2(9Z,12Z))[iso6]		TG(18:1w7/18:0/18:2w6)	TAG(54:3)	TG(18:1/18:0/18:2)	Tracylglycerol(18:1/18:0/18:2)	IBHXNCOURWRZLX-XAXUGWHKSA-N	TAG(18:1n7/18:0/18:2n6)	Tracylglycerol(18:1n7/18:0/18:2n6)	Triacylglycerol	TG(54:3)	TAG(18:1w7/18:0/18:2w6)	InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19-20,23,25,28,54H,4-15,17-18,21-22,24,26-27,29-53H2,1-3H3/b19-16-,23-20-,28-25-/t54-/m0/s1	1-Vaccenoyl-2-stearoyl-3-linoleoyl-glycerol	(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-(octadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate	C57H104O6	Tracylglycerol(18:1w7/18:0/18:2w6)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O	885.434	Tracylglycerol(54:3)	TAG(18:1/18:0/18:2)	TG(18:1n7/18:0/18:2n6)	Triglyceride		chebi:17855		hmdb	HMDB10447;	;pmid	20671299;	;formula	C57H104O6
chebi:31935				Omoconazole nitrate		C20H17Cl3N2O2.HNO3	1-[2-[2-(4-chlorophenoxy)ethoxy]-2-(2,4-dichlorophenyl)-1-methyl-vinyl]-1H-imidazole nitric acid	Omoconazole nitrate				cas	83621-06-1;	;kegg	D01664;	;formula	C20H17Cl3N2O2.HNO3
chebi:98132				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCCC5=CC=CC=C5	C30H33N3O6	FOSRSIPYUZSGIW-SYBYNBCQSA-N	531.601	InChI=1S/C30H33N3O6/c1-37-22-10-7-20(8-11-22)32-30(36)33-21-9-12-26-24(15-21)25-16-23(38-27(18-34)29(25)39-26)17-28(35)31-14-13-19-5-3-2-4-6-19/h2-12,15,23,25,27,29,34H,13-14,16-18H2,1H3,(H,31,35)(H2,32,33,36)/t23-,25+,27-,29-/m1/s1				lincs	LSM-9511;	;formula	C30H33N3O6
chebi:77005				alpha-N-(9-beta-D-ribofuranosylpurin-6-yl)glycinamide		NDTKDIHNHOGSJI-JJNLEZRASA-N	InChI=1S/C12H16N6O5/c13-6(20)1-14-10-7-11(16-3-15-10)18(4-17-7)12-9(22)8(21)5(2-19)23-12/h3-5,8-9,12,19,21-22H,1-2H2,(H2,13,20)(H,14,15,16)/t5-,8-,9-,12-/m1/s1	NC(=O)CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	324.29260	2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-9H-purin-6-yl}amino)acetamide	C12H16N6O5	N(6)-(aminocarbonylmethyl)adenosine	N-(9-beta-D-ribofuranosylpurin-6-yl)glycinamide		chebi:22475		formula	C12H16N6O5
chebi:10333				alpha-Spinasterol		alpha-Spinasterol	412.692	JZVFJDZBLUFKCA-FXIAWGAOSA-N	CC[C@@H](C(C)C)\\C=C\\[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1	Spinasterol	C29H48O				cas	481-18-5;	;kegg	C08840;	;knapsack	C00003673;	;formula	C29H48O
chebi:101815				3-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		455.548	InChI=1S/C25H33N3O5/c1-16-13-26-17(2)15-33-22-10-9-19(12-21(22)25(30)28(3)14-23(16)32-5)27-24(29)18-7-6-8-20(11-18)31-4/h6-12,16-17,23,26H,13-15H2,1-5H3,(H,27,29)/t16-,17-,23+/m0/s1	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C	C25H33N3O5	OOHQDHOXZWVAAU-HKARXFIJSA-N		chebi:24995		lincs	LSM-13177;	;formula	C25H33N3O5
chebi:106075				N-[2-(2-methoxyphenoxy)ethyl]-3-(4-methoxyphenyl)-2-propenamide		InChI=1S/C19H21NO4/c1-22-16-10-7-15(8-11-16)9-12-19(21)20-13-14-24-18-6-4-3-5-17(18)23-2/h3-12H,13-14H2,1-2H3,(H,20,21)	C19H21NO4	LAKMFTJKVYGEBL-UHFFFAOYSA-N	COC1=CC=C(C=C1)C=CC(=O)NCCOC2=CC=CC=C2OC	327.375		chebi:23247		lincs	LSM-17436;	;formula	C19H21NO4
chebi:106168				N-[[(4R,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide		C25H32N4O5S	KDJJTCSMQRMMRL-STSQHVNTSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO	InChI=1S/C25H32N4O5S/c1-17-14-29(18(2)16-30)35(32,33)24-9-8-20(19-6-4-5-7-19)12-22(24)34-23(17)15-28(3)25(31)21-13-26-10-11-27-21/h6,8-13,17-18,23,30H,4-5,7,14-16H2,1-3H3/t17-,18+,23+/m1/s1	500.612		chebi:37622		lincs	LSM-17529;	;formula	C25H32N4O5S
chebi:122507				N-[(5R,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)COC)C)OC)C	WSQGAZSPVHYFJA-QINHECLXSA-N	InChI=1S/C23H35N3O6/c1-7-21(27)24-17-8-9-18-19(10-17)32-13-16(3)26(22(28)14-30-5)11-15(2)20(31-6)12-25(4)23(18)29/h8-10,15-16,20H,7,11-14H2,1-6H3,(H,24,27)/t15-,16-,20+/m1/s1	C23H35N3O6	449.541		chebi:24995		lincs	LSM-33950;	;formula	C23H35N3O6
chebi:66293		chebi:67788		rediocide C		814.91320	[H][C@@]12CC[C@H](C[C@@](C)(O)[C@]3(O)[C@H]4O[C@]5(O[C@@H]3[C@]3([H])[C@@H]6O[C@]6(CO)[C@@H](O)[C@]6(O)[C@@H](OC(=O)\\C=C\\C=C/[C@H]1OC(=O)c1ccccc1)[C@@H](C)C[C@@]6([H])[C@@]3(O5)[C@@H]4C)c1ccccc1)[C@@H]2C	InChI=1S/C46H54O13/c1-24-21-32-43(52)35(24)55-33(48)18-12-11-17-31(54-39(49)27-13-7-5-8-14-27)30-20-19-28(25(30)2)22-41(4,51)45(53)36-26(3)44(32)34(37-42(23-47,56-37)40(43)50)38(45)58-46(57-36,59-44)29-15-9-6-10-16-29/h5-18,24-26,28,30-32,34-38,40,47,50-53H,19-23H2,1-4H3/b17-11-,18-12+/t24-,25-,26+,28+,30-,31+,32+,34-,35-,36-,37-,38+,40+,41+,42-,43+,44-,45-,46-/m0/s1	ZDIWBBJUVBDSOV-JTMXNZPZSA-N	C46H54O13		chebi:32955	chebi:36054	chebi:37668	chebi:71989		pmid	16204992	15684528	21192108;	;formula	C46H54O13;	;reaxys	9983633
chebi:17531		chebi:27071	chebi:10736	chebi:12877		trans-beta-D-glucosyl-2-hydroxycinnamic acid		326.29862	C15H18O8	GVRIYIMNJGULCZ-ZMKUSUEASA-N	(2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]acrylic acid	OC[C@H]1O[C@@H](Oc2ccccc2\\C=C\\C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+/t10-,12-,13+,14-,15-/m1/s1	trans-beta-D-Glucosyl-2-hydroxycinnamate	(2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid	beta-D-Glucosyl-2-coumarate	trans-beta-D-glucosyl-2-hydroxycinnamate		chebi:24282		kegg	C05158;	;formula	C15H18O8
chebi:88156				diacetin		1,2,3 propanetriol diacetate	glycerol diacetate	176.167	C7H12O5	glyceryl diacetate	diacetylglycerol	O(CC(COC(=O)C)O*)*	glycerin diacetate	propane-1,2,3-triol diacetate	glycerine diacetate		chebi:47622	chebi:30879	chebi:18035		cas	25395-31-7;	;pmid	26245141	22113024;	;formula	C7H12O5
chebi:74128				(15Z)-tetracosenoyl-CoA(4-)		(15Z)-tetracosenoyl-coenzyme A(4-)	1112.10800	15cis-nervonoyl-CoA(4-)	C45H76N7O17P3S	nervonoyl-CoA(4-)	nervonoyl-coenzyme A(4-)	CCCCCCCC\\C=C/CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	QHZAQVTVYPHLKK-YVBAAGQKSA-J	15cis-C24:1-CoA(4-)	15cis-tetracosenoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(15Z)-tetracos-15-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,32-34,38-40,44,55-56H,4-10,13-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b12-11-/t34-,38-,39-,40+,44-/m1/s1	(15Z)-tetracosenoyl-CoA		chebi:74146		formula	C45H76N7O17P3S
chebi:84014				(1R,2S)-diclocymet		C15H18Cl2N2O	YEJGPFZQLRMXOI-SKDRFNHKSA-N	InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)/t9-,12+/m1/s1	313.22200	C[C@@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccc(Cl)cc1Cl	(2S)-2-cyano-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide		chebi:84013		reaxys	8422722;	;formula	C15H18Cl2N2O
chebi:27963		chebi:23656	chebi:4476		(Kdo)2-lipid A		3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose	InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1	DIXUKJUHGLIZGU-OIPVZEHTSA-N	2238.71840	Di[3-deoxy-D-manno-octulosonyl]-lipid A	KDO2-lipid (A)	C110H202N2O39P2	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O		chebi:25051	chebi:87659	chebi:87691		beilstein	8896076;	;kegg	C06026;	;formula	C110H202N2O39P2;	;lipid_maps_instance	LMSL02000001
chebi:89033				DG(20:2(11Z,14Z)/14:1(9Z)/0:0)		DG(20:2w6/14:1w5)	Diacylglycerol	Diacylglycerol(34:3)	DAG(34:3)	DG(20:2n6/14:1n5)	Diglyceride	DAG(20:2n6/14:1n5)	C37H66O5	590.918	DAG(20:2/14:1)	1-Eicosadienoyl-2-myristoleoyl-sn-glycerol	InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-21-14-12-10-8-6-4-2/h10-13,16-17,35,38H,3-9,14-15,18-34H2,1-2H3/b12-10-,13-11-,17-16-/t35-/m0/s1	Diacylglycerol(20:2/14:1)	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])O	Diacylglycerol(20:2w6/14:1w5)	(2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate	Diacylglycerol(20:2n6/14:1n5)	DG(20:2/14:1)	DWHZDPQGFGYFRB-MJRSHOOBSA-N	DAG(20:2w6/14:1w5)	DG(34:3)		chebi:18035		hmdb	HMDB07415;	;pmid	20671299;	;formula	C37H66O5
chebi:64962				glucobrassicin(1-)		447.46100	DNDNWOWHUWNBCK-JZYAIQKZSA-M	glucobrassicin anion	1-S-[2-(1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose	OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/p-1/t11-,13-,14+,15-,16+/m1/s1	C16H19N2O9S2		chebi:24796		wikipedia	Glucobrassicin;	;kegg	C05837;	;metacyc	CPD-1863;	;formula	C16H19N2O9S2;	;reaxys	4167525
chebi:104307				3-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		CTXMNAKEZUVJQX-IHMCZWCLSA-N	InChI=1S/C31H38N4O7S/c1-21-18-35(30(36)14-23-8-7-13-32-17-23)22(2)20-42-28-15-24(11-12-27(28)31(37)34(3)19-29(21)41-5)33-43(38,39)26-10-6-9-25(16-26)40-4/h6-13,15-17,21-22,29,33H,14,18-20H2,1-5H3/t21-,22-,29+/m0/s1	C31H38N4O7S	610.723	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4		chebi:24995		lincs	LSM-15672;	;formula	C31H38N4O7S
chebi:116256				2-(1,3-benzodioxol-5-ylamino)-N-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetamide		442.506	COC1=CC(=CC(=C1OC)OC)C(C(=O)NC2CCCCC2)NC3=CC4=C(C=C3)OCO4	C24H30N2O6	InChI=1S/C24H30N2O6/c1-28-20-11-15(12-21(29-2)23(20)30-3)22(24(27)26-16-7-5-4-6-8-16)25-17-9-10-18-19(13-17)32-14-31-18/h9-13,16,22,25H,4-8,14H2,1-3H3,(H,26,27)	KPLDGBRMQQHKJO-UHFFFAOYSA-N		chebi:22475		lincs	LSM-27711;	;formula	C24H30N2O6
chebi:104494				N-[(5R,6S,9R)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		InChI=1S/C26H40N4O5/c1-17-13-30(24(31)15-28(3)4)18(2)16-35-22-12-20(27-25(32)19-8-7-9-19)10-11-21(22)26(33)29(5)14-23(17)34-6/h10-12,17-19,23H,7-9,13-16H2,1-6H3,(H,27,32)/t17-,18+,23-/m0/s1	OGUHNRNBJHRPNW-IXFSTUDKSA-N	C26H40N4O5	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	488.621		chebi:24995		lincs	LSM-15858;	;formula	C26H40N4O5
chebi:70457				17,24-epoxy-20alpha,25-dihydroxy-21-norbaccharan-3-one		460.68900	C29H48O4	NNNRTJSRGAXLIH-JGYUFZKTSA-N	[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(O)CC[C@H](O[C@]21[H])C(C)(C)O	InChI=1S/C29H48O4/c1-24(2)19-10-14-28(7)20(26(19,5)13-11-21(24)30)9-8-18-23-29(32,17-16-27(18,28)6)15-12-22(33-23)25(3,4)31/h18-20,22-23,31-32H,8-17H2,1-7H3/t18-,19+,20-,22+,23-,26+,27-,28-,29-/m1/s1				pmid	20939540;	;formula	C29H48O4
chebi:9321				sulbactam		InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1	penicillanic acid 1,1-dioxide	FKENQMMABCRJMK-RITPCOANSA-N	sulbactam	233.24200	[H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(C)(C)S2(=O)=O	2,2-dimethyl-1,1-dioxidopenam-3alpha-carboxylic acid	sulbactamum	penicillanic acid sulfone	C8H11NO5S	(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid 4,4-dioxide	(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide		chebi:25865		wikipedia	Sulbactam;	;cas	68373-14-8;	;lincs	LSM-5553;	;kegg	D02223	C14001	C07770	D08533;	;formula	C8H11NO5S;	;beilstein	4192832;	;patent	BE867859	US4234579
chebi:79184				(2E)-20-hydroxyicos-2-enoic acid		(2E)-20-hydroxyeicos-2-enoic acid	326.51390	C20H38O3	(2E)-omega-hydroxyicos-2-enoic acid	RMDYFFMMLMZFSY-FBMGVBCBSA-N	InChI=1S/C20H38O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h16,18,21H,1-15,17,19H2,(H,22,23)/b18-16+	trans-20-hydroxyicos-2-enoic acid	(2E)-20-hydroxyicos-2-enoic acid	OCCCCCCCCCCCCCCCCC\\C=C\\C(O)=O		chebi:15904	chebi:79020	chebi:10615	chebi:131869	chebi:59202		formula	C20H38O3
chebi:74015				(9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z,15Z)-3-oxoicosa-9,12,15-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	3-keto-(9Z,12Z,15Z)-icosatrienoyl-CoA(4-)	JNPQHWUFHAXGTJ-OIOULCSKSA-J	(9Z,12Z,15Z)-3-oxoeicosatrienoyl-CoA(4-)	(9Z,12Z,15Z)-3-oxoicosatrienoyl-coenzyme A(4-)	C41H62N7O18P3S	1065.95300	3-keto-(9Z,12Z,15Z)-eicosatrienoyl-CoA(4-)	CCCC\\C=C/C\\C=C/C\\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-oxoicosatrienoyl-CoA(4-)	(9Z,12Z,15Z)-3-oxoeicosatrienoyl-coenzyme A(4-)	InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h7-8,10-11,13-14,27-28,30,34-36,40,52-53H,4-6,9,12,15-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b8-7-,11-10-,14-13-/t30-,34-,35-,36+,40-/m1/s1	3-oxo-(9Z,12Z,15Z)-eicosatrienoyl-CoA(4-)	3-oxo-(9Z,12Z,15Z)-icosatrienoyl-coenzyme A(4-)	3-oxoeicosatrienoyl-CoA(4-)		chebi:57347		formula	C41H62N7O18P3S
chebi:107642				2-[(4-hydroxyphenyl)methylidene]propanedinitrile		FNCOVSWSZZVFBQ-UHFFFAOYSA-N	InChI=1S/C10H6N2O/c11-6-9(7-12)5-8-1-3-10(13)4-2-8/h1-5,13H	170.168	C1=CC(=CC=C1C=C(C#N)C#N)O	C10H6N2O				lincs	LSM-19004;	;formula	C10H6N2O
chebi:96592				N-[[(2S,3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		InChI=1S/C23H33N3O6/c1-15-11-26(16(2)13-27)22(29)18-9-17(7-8-23(3,4)30)10-24-21(18)32-19(15)12-25(5)20(28)14-31-6/h9-10,15-16,19,27,30H,11-14H2,1-6H3/t15-,16+,19-/m1/s1	447.526	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)(C)O)O[C@@H]1CN(C)C(=O)COC)[C@@H](C)CO	C23H33N3O6	KFBFJFZZVCOITQ-JTDSTZFVSA-N		chebi:35618		lincs	LSM-7971;	;formula	C23H33N3O6
chebi:27652		chebi:824	chebi:19213		2',3'-cyclic CMP		cifostodine	cifostodinum	InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1	cytidine 2',3'-(hydrogen phosphate)	305.18120	Citidine cyclic 2',3'-(hydrogen phosphate)	C9H12N3O7P	2',3'-Cyclic CMP	Cifostodine	cifostodina	Nc1ccn([C@@H]2O[C@H](CO)[C@H]3OP(O)(=O)O[C@@H]23)c(=O)n1	NMPZCCZXCOMSDQ-XVFCMESISA-N	cCMP		chebi:19218		kegg	C02354;	;hmdb	HMDB11691;	;formula	C9H12N3O7P;	;cas	633-90-9;	;reaxys	46029;	;pmid	21988831;	;metacyc	CPD-3713
chebi:66577				lindechunine A		C19H13NO6	InChI=1S/C19H13NO6/c1-23-16-9-5-6-20-14-11(9)13(18-19(16)26-7-25-18)12-8(15(14)22)3-4-10(21)17(12)24-2/h3-6,21H,7H2,1-2H3	COc1c(O)ccc2C(=O)c3nccc4c(OC)c5OCOc5c(-c12)c34	11-hydroxy-4,12-dimethoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one	ZLFKJSKABHQLAQ-UHFFFAOYSA-N	351.30960		chebi:35618	chebi:3992		reaxys	9292933;	;formula	C19H13NO6;	;pmid	12237535
chebi:15550		chebi:244	chebi:10909		13,14-dihydro-15-oxo-prostaglandin E2		dhk-PGE2	13,14-dihydro-15-keto-PGE2	13,14-Dihydro-15-ketoprostaglandin E2	(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate	CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC(O)=O	C20H32O5	15-Keto-13,14-dihydroprostaglandin E2	CUJMXIQZWPZMNQ-XYYGWQPLSA-N	15-Keto-13,14-dihydro-PGE2	13,14-Dihydro-15-keto-PGE2	352.46508	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1	(5Z)-11alpha-hydroxy-9,15-dioxoprost-5-enoic acid	PGEM	KH(2)PGE(2)		chebi:26338		cas	363-23-5;	;kegg	C04671;	;formula	C20H32O5;	;lipid_maps_instance	LMFA03010031
chebi:71314				cycloastragenol		[H][C@@]12C[C@H](O)[C@@]3([H])C(C)(C)[C@@H](O)CC[C@@]33C[C@@]13CC[C@]1(C)[C@]([H])([C@@H](O)C[C@@]21C)[C@@]1(C)CC[C@H](O1)C(C)(C)O	490.71500	InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21-,22-,23-,26+,27-,28+,29-,30+/m0/s1	(3beta,6alpha,9beta,16beta,20R,24S)-20,24-epoxy-9,19-cyclolanostane-3,6,16,25-tetrol	C30H50O5	WENNXORDXYGDTP-UOUCMYEWSA-N				cas	84605-18-5;	;wikipedia	Cycloastragenol;	;pmid	20877137	20809612	22083896	23261488	23357596;	;formula	C30H50O5;	;reaxys	4238706
chebi:105250				3-ethyl-N-(2H-tetrazol-5-yl)-1-adamantanecarboxamide		275.350	C14H21N5O	CCC12CC3CC(C1)(CC(C3)C2)C(=O)NC4=NNN=N4	AGQMBQLYIPSXBR-UHFFFAOYSA-N	InChI=1S/C14H21N5O/c1-2-13-4-9-3-10(5-13)7-14(6-9,8-13)11(20)15-12-16-18-19-17-12/h9-10H,2-8H2,1H3,(H2,15,16,17,18,19,20)				lincs	LSM-16613;	;formula	C14H21N5O
chebi:120085				3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxanyl]benzamide		InChI=1S/C23H27FN2O5/c1-30-18-7-5-15(6-8-18)13-25-22(28)12-19-9-10-20(21(14-27)31-19)26-23(29)16-3-2-4-17(24)11-16/h2-8,11,19-21,27H,9-10,12-14H2,1H3,(H,25,28)(H,26,29)/t19-,20-,21-/m0/s1	430.470	COC1=CC=C(C=C1)CNC(=O)C[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	DVYXTDYPIFUIBC-ACRUOGEOSA-N	C23H27FN2O5				lincs	LSM-31528;	;formula	C23H27FN2O5
chebi:9039				Sarsasapogenin 3-O-4G-rhamnosylsophoroside		BCUDKRWNGQAFLF-PJFZGHSASA-N	InChI=1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-41-36(53)34(51)32(49)28(16-46)58-41)37(54)38(29(17-47)59-42)60-40-35(52)33(50)31(48)21(3)56-40/h19-42,46-54H,6-18H2,1-5H3/t19-,20-,21-,22+,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45+/m0/s1	Sarsasapogenin 3-O-4G-rhamnosylsophoroside	C45H74O17	887.061	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@H](C)CO1				cas	84633-34-1;	;kegg	C08912;	;knapsack	C00003591;	;formula	C45H74O17
chebi:68429				alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-\{alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-DMan-(1->6)\}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc		2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C90H150N6O64/c1-20-45(113)60(128)64(132)84(137-20)159-76-72(155-79-40(92-23(4)108)54(122)47(115)28(9-97)140-79)51(119)32(13-101)144-89(76)152-69-36(17-105)147-82(43(58(69)126)95-26(7)111)157-74-62(130)49(117)30(11-99)142-87(74)136-19-38-53(121)71(66(134)86(149-38)151-68-35(16-104)146-81(42(57(68)125)94-25(6)110)150-67-34(15-103)139-78(135)39(56(67)124)91-22(3)107)154-88-75(63(131)50(118)31(12-100)143-88)158-83-44(96-27(8)112)59(127)70(37(18-106)148-83)153-90-77(160-85-65(133)61(129)46(114)21(2)138-85)73(52(120)33(14-102)145-90)156-80-41(93-24(5)109)55(123)48(116)29(10-98)141-80/h20-21,28-90,97-106,113-135H,9-19H2,1-8H3,(H,91,107)(H,92,108)(H,93,109)(H,94,110)(H,95,111)(H,96,112)/t20-,21-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47-,48-,49+,50+,51-,52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,63-,64-,65-,66-,67+,68+,69+,70+,71-,72-,73-,74-,75-,76+,77+,78+,79+,80+,81-,82-,83-,84-,85-,86-,87-,88+,89-,90-/m0/s1	2340.15580	GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-2Manalpha1-3[GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-2Manalpha1-6]Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-{N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)}-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	BMTWEURUYFEPQG-HVGJSZABSA-N	C90H150N6O64	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-DManp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-DGlcpNAc				pmid	19443021;	;formula	C90H150N6O64
chebi:125591				4-(2-aminoethyl)benzene-1,2,3-triol		169.178	WYYIHCWISNZQQY-UHFFFAOYSA-N	InChI=1S/C8H11NO3/c9-4-3-5-1-2-6(10)8(12)7(5)11/h1-2,10-12H,3-4,9H2	C8H11NO3	C1=CC(=C(C(=C1CCN)O)O)O		chebi:33567		lincs	LSM-37133;	;formula	C8H11NO3
chebi:116320				2-[(2-chlorophenoxy)methyl]benzoic acid		InChI=1S/C14H11ClO3/c15-12-7-3-4-8-13(12)18-9-10-5-1-2-6-11(10)14(16)17/h1-8H,9H2,(H,16,17)	C14H11ClO3	C1=CC=C(C(=C1)COC2=CC=CC=C2Cl)C(=O)O	JCXZPOKVGCJMCQ-UHFFFAOYSA-N	262.689		chebi:22723		lincs	LSM-27774;	;formula	C14H11ClO3
chebi:92030				LSM-2007		290.403	YEWGIGCYIAMFMA-UHFFFAOYSA-N	C20H22N2	CN1CCC2=CC=CC=C2CC3=C(CC1)C4=CC=CC=C4N3	InChI=1S/C20H22N2/c1-22-12-10-15-6-2-3-7-16(15)14-20-18(11-13-22)17-8-4-5-9-19(17)21-20/h2-9,21H,10-14H2,1H3				lincs	LSM-2007;	;formula	C20H22N2
chebi:91002				sucrose 6(G)-phosphate(2-)		sucrose 6-phosphate(2-)	420.261	beta-D-Fruf-(2<->1)-6P-alpha-D-Glcp(2-)	sucrose 6(G)-phosphate	beta-D-fructofuranosyl 6-O-phosphonato-alpha-D-glucopyranoside	InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1	[C@H]1([C@](O[C@@H]([C@H]1O)CO)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O)O	WQQSIXKPRAUZJL-UGDNZRGBSA-L	beta-D-fructofuranosyl-(1<->2)-alpha-D-glucopyranoside 6-phosphate	C12H21O14P	alpha-D-glucopyranosyl-(1<->2)-beta-D-fructofuranoside 6-phosphate				metacyc	CPD-15716;	;formula	C12H21O14P
chebi:95507				N-[[(4R,5R)-8-(2-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		YKCDBQLHOOFCLT-YVHKJVDXSA-N	C24H31FN2O6S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO	InChI=1S/C24H31FN2O6S/c1-16-12-27(17(2)14-28)34(30,31)23-10-9-18(19-7-5-6-8-20(19)25)11-21(23)33-22(16)13-26(3)24(29)15-32-4/h5-11,16-17,22,28H,12-15H2,1-4H3/t16-,17-,22+/m1/s1	494.578				lincs	LSM-6886;	;formula	C24H31FN2O6S
chebi:105207				N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-furancarboxamide		GVOMJEIYRXTYCN-UHFFFAOYSA-N	InChI=1S/C17H14N2O3S/c1-21-11-5-6-12-10(9-11)4-7-14-15(12)18-17(23-14)19-16(20)13-3-2-8-22-13/h2-3,5-6,8-9H,4,7H2,1H3,(H,18,19,20)	C17H14N2O3S	326.371	COC1=CC2=C(C=C1)C3=C(CC2)SC(=N3)NC(=O)C4=CC=CO4				lincs	LSM-16570;	;formula	C17H14N2O3S
chebi:38367				cis-pent-2-enoic acid		C5H8O2	Pent-2c-ensaeure	InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3-	cis-Pent-2-ensaeure	Z-2-Pentencarbonsaeure	pent-2c-enoic acid	CC\\C=C/C(O)=O	YIYBQIKDCADOSF-ARJAWSKDSA-N	(Z)-2-pentenoic acid	cis-alpha,beta-penteneoic acid	100.11582	cis-beta-Aethylacrylsaeure	C5:1, n-3 cis	(2Z)-pent-2-enoic acid	cis-2-pentenoic acid		chebi:35939		cas	16666-42-5;	;reaxys	1720311;	;formula	C5H8O2
chebi:109707				1-(3,4-dimethylphenyl)-5-[[(4-methoxyphenyl)hydrazo]methylidene]-1,3-diazinane-2,4,6-trione		SBMRCXHMWMVWPF-UHFFFAOYSA-N	380.398	CC1=C(C=C(C=C1)N2C(=O)C(=CNNC3=CC=C(C=C3)OC)C(=O)NC2=O)C	C20H20N4O4	InChI=1S/C20H20N4O4/c1-12-4-7-15(10-13(12)2)24-19(26)17(18(25)22-20(24)27)11-21-23-14-5-8-16(28-3)9-6-14/h4-11,21,23H,1-3H3,(H,22,25,27)				lincs	LSM-21135;	;formula	C20H20N4O4
chebi:74475				hexadecanamide		255.440	C16H33NO	Palmitamide	palmitic amide	hexadecanamide	HSEMFIZWXHQJAE-UHFFFAOYSA-N	Amide 16	NC(CCCCCCCCCCCCCCC)=O	InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)	Cetyl amide		chebi:29348		hmdb	HMDB12273;	;formula	C16H33NO;	;lipid_maps_instance	LMFA08010009;	;cas	629-54-9;	;reaxys	908003;	;pmid	15064;	;metacyc	CPD6666-3
chebi:38228				macrophomate		4-acetyl-3-methoxy-5-methylbenzoate	GWSISRLRTQOQNE-UHFFFAOYSA-M	207.20264	InChI=1S/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14)/p-1	macrophomate anion	C11H11O4	COc1cc(cc(C)c1C(C)=O)C([O-])=O	4-acetyl-3-methoxy-5-methylbenzoate ion		chebi:25236		formula	C11H11O4
chebi:27620		chebi:6648	chebi:25113		makisterone B		(22R)-2beta,3beta,14,20,22,26-hexahydroxy-5beta-campest-7-en-6-one	C28H46O7	Makisterone B	InChI=1S/C28H46O7/c1-15(16(2)14-29)10-24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,15-17,19,21-24,29,31-35H,6-10,12-14H2,1-5H3/t15-,16?,17+,19+,21-,22+,23+,24-,25-,26-,27-,28-/m1/s1	ZJISPMMPECVLMY-CSUDGKPCSA-N	[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)C[C@@H](C)C(C)CO	494.66064		chebi:36883	chebi:36836		cas	20512-31-6;	;kegg	C08829;	;knapsack	C00003660;	;formula	C28H46O7
chebi:91221				2-hydroxyspheroidene		InChI=1S/C41H60O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32,40,42H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+	C(=C(/CCC=C(C)C)\\C)\\CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(C(OC)(C)C)O)\\C)\\C)\\C)/C)/C	(3E)-1-methoxy-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-caroten-2-ol	2-hydroxyspheroidene	spheroiden-2-ol	IYSJCVOSCTVRGJ-FZFXUSNISA-N	584.915	C41H60O2		chebi:35329		reaxys	1717935;	;formula	C41H60O2;	;metacyc	CPD-16859
chebi:76043				poly(deoxyguanylic acid)		Polydeoxyguanylic acid	1005.63310	C30H38N15O19P3	2'-deoxy-5'-guanylic acid, homopolymer	Poly(dG)	poly(dG)	Poly dG		chebi:15986		cas	25656-92-2;	;pmid	3771789;	;formula	C30H38N15O19P3
chebi:101851				LSM-13213		VTQGPDBOURHJNB-IFVFNEAISA-N	C32H38N2O4	InChI=1S/C32H38N2O4/c1-22-18-34(23(2)20-35)32(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-38-30(22)19-33(4)31(36)24(3)25-12-6-5-7-13-25/h5-17,22-24,30,35H,18-21H2,1-4H3/t22-,23+,24-,30+/m1/s1	514.656	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H](C)C4=CC=CC=C4)[C@@H](C)CO		chebi:22160		lincs	LSM-13213;	;formula	C32H38N2O4
chebi:123052				N-[(1S,3R,4aS,9aR)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C27H31ClN2O6	OKSBXXIUCLCGOM-GRTAZNFBSA-N	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	514.999	InChI=1S/C27H31ClN2O6/c28-18-3-1-16(2-4-18)14-29-25(32)13-20-12-22-21-11-19(30-27(33)17-7-9-34-10-8-17)5-6-23(21)36-26(22)24(15-31)35-20/h1-6,11,17,20,22,24,26,31H,7-10,12-15H2,(H,29,32)(H,30,33)/t20-,22+,24+,26-/m1/s1				lincs	LSM-34495;	;formula	C27H31ClN2O6
chebi:57742				guanidinoacetic acid zwitterion		guanidinoacetate	117.10660	2-{[amino(iminiumyl)methyl]amino}acetate	NC(=[NH2+])NCC([O-])=O	C3H7N3O2	InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)	BPMFZUMJYQTVII-UHFFFAOYSA-N				formula	C3H7N3O2
chebi:62755				alpha-bergamotene		2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene	204.35110	C15H24	YMBFCQPIMVLNIU-UHFFFAOYSA-N	CC(C)=CCCC1(C)C2CC=C(C)C1C2	InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3				kegg	C17088;	;hmdb	HMDB36678;	;formula	C15H24;	;cas	17699-05-7;	;pmid	23786100	12562082	22474938;	;knapsack	C00048311
chebi:98035				N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide		InChI=1S/C23H32ClFN2O4S/c1-17(13-27(18(2)16-28)14-19-7-5-6-8-22(19)24)23(31-4)15-26(3)32(29,30)21-11-9-20(25)10-12-21/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18-,23-/m0/s1	487.029	IVUAVXPBXQRVFC-BSRJHKFKSA-N	C[C@@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC	C23H32ClFN2O4S		chebi:35358		lincs	LSM-9414;	;formula	C23H32ClFN2O4S
chebi:77226				(4Z,7Z,10Z,13Z,16Z)-docosapentaenoate		(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate	(4Z,7Z,10Z,13Z,16Z)-docosapentaenoate	C22:5(omega-6)(1-)	329.49680	all-cis-docosa-4,7,10,13,16-pentaenoate	InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18-	C22H33O2	AVKOENOBFIYBSA-WMPRHZDHSA-M	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC([O-])=O		chebi:76567	chebi:57560	chebi:78053		formula	C22H33O2
chebi:117630				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	608.813	C35H52N4O5	FHYFYPZRCDKSKV-GLPSKGHJSA-N	InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27-,33-/m1/s1		chebi:24995		lincs	LSM-29079;	;formula	C35H52N4O5
chebi:91571				LSM-1372		InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3	C22H26N2O2	CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC	350.455	DDNCQMVWWZOMLN-UHFFFAOYSA-N				lincs	LSM-1372;	;formula	C22H26N2O2
chebi:119042				3,5-dichloro-N-[2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]ethyl]benzamide		C22H25Cl2N3O4	KCRDNBZRFZAOKR-SLFFLAALSA-N	C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NC(=O)CC3=CC=CC=N3	InChI=1S/C22H25Cl2N3O4/c23-15-9-14(10-16(24)11-15)22(30)26-8-6-18-4-5-19(20(13-28)31-18)27-21(29)12-17-3-1-2-7-25-17/h1-3,7,9-11,18-20,28H,4-6,8,12-13H2,(H,26,30)(H,27,29)/t18-,19-,20+/m0/s1	466.358				lincs	LSM-30491;	;formula	C22H25Cl2N3O4
chebi:63940				sodium tungstate		293.82000	Disodium tungstate	Na2O4W	Disodium tetraoxotungstate	Sodium tungstate(VI)	Tungstic acid, disodium salt	[Na+].[Na+].[O-][W]([O-])(=O)=O	Sodium wolframate	sodium tetraoxotungstate(VI)	InChI=1S/2Na.4O.W/q2*+1;;;2*-1;	XMVONEAAOPAGAO-UHFFFAOYSA-N	Na2WO4	Sodium tungsten oxide				cas	13472-45-2;	;wikipedia	Sodium_tungstate;	;reaxys	11343345;	;formula	Na2O4W
chebi:125614				(6aS)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol		C19H21NO2	BTGAJCKRXPNBFI-HNNXBMFYSA-N	295.376	CCCN1CCC2=CC=CC3=C2[C@@H]1CC4=C3C(=C(C=C4)O)O	InChI=1S/C19H21NO2/c1-2-9-20-10-8-12-4-3-5-14-17(12)15(20)11-13-6-7-16(21)19(22)18(13)14/h3-7,15,21-22H,2,8-11H2,1H3/t15-/m0/s1				lincs	LSM-37167;	;formula	C19H21NO2
chebi:7219				beta-naphthyl N-acetylphenylalaninate		BBXRRTJNJCPGBU-UHFFFAOYSA-N	CC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1	C21H19NO3	InChI=1S/C21H19NO3/c1-15(23)22-20(13-16-7-3-2-4-8-16)21(24)25-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14,20H,13H2,1H3,(H,22,23)	APNE	naphthalen-2-yl N-acetylphenylalaninate	333.38050	N-Acetyl-DL-phenylalanine beta-naphthyl ester	N-Acetylphenylalanine beta-naphthyl ester		chebi:46874		cas	20874-31-1;	;kegg	C11341;	;formula	C21H19NO3
chebi:65957				gelsemiol-6'-trans-caffeoyl-1-glucoside		C25H32O12	InChI=1S/C25H32O12/c1-11-6-17-20(13(8-26)24(33)36-17)14(11)9-35-25-23(32)22(31)21(30)18(37-25)10-34-19(29)5-3-12-2-4-15(27)16(28)7-12/h2-5,7,11,13-14,17-18,20-23,25-28,30-32H,6,8-10H2,1H3/b5-3+/t11-,13-,14+,17-,18+,20+,21+,22-,23+,25+/m0/s1	[(3R,3aS,4R,5S,6aS)-3-(hydroxymethyl)-5-methyl-2-oxohexahydro-2H-cyclopenta[b]furan-4-yl]methyl 6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside	[H][C@]12C[C@H](C)[C@@H](CO[C@@H]3O[C@H](COC(=O)\\C=C\\c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@]1([H])[C@H](CO)C(=O)O2	524.51440	RLIILNKNNUJZAL-HPBWOJKHSA-N		chebi:37581	chebi:22798	chebi:36087		pmid	12951458;	;formula	C25H32O12;	;reaxys	9601910
chebi:105008				4-[(4-phenoxyanilino)methylidene]-1H-pyrazol-5-one		C1=CC=C(C=C1)OC2=CC=C(C=C2)NC=C3C=NNC3=O	C16H13N3O2	CPAGAGPFFPKQTA-UHFFFAOYSA-N	279.294	InChI=1S/C16H13N3O2/c20-16-12(11-18-19-16)10-17-13-6-8-15(9-7-13)21-14-4-2-1-3-5-14/h1-11,17H,(H,19,20)		chebi:35618		lincs	LSM-16371;	;formula	C16H13N3O2
chebi:38410				2,4-dichloro-trans,trans-muconic acid		(2Z,4Z)-2,4-dichloro-2,4-hexadienedioic acid	OC(=O)\\C=C(Cl)\\C=C(/Cl)C(O)=O	(2Z,4Z)-2,4-dichlorohexa-2,4-dienedioic acid	210.99896	FHXOPKKNGKBBKG-QEFWFIIXSA-N	InChI=1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-2-,4-1-	C6H4Cl2O4		chebi:38409		cas	72945-11-0;	;formula	C6H4Cl2O4
chebi:113830				(2R,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@H](C)CO	C31H39N3O4	517.660	KBWKSVZPOQKHGN-SGQNLQFHSA-N	InChI=1S/C31H39N3O4/c1-22-18-34(23(2)21-35)31(36)27-12-9-13-28(32(3)4)30(27)38-29(22)20-33(5)19-24-14-16-26(17-15-24)37-25-10-7-6-8-11-25/h6-17,22-23,29,35H,18-21H2,1-5H3/t22-,23-,29+/m1/s1		chebi:35618		lincs	LSM-25262;	;formula	C31H39N3O4
chebi:83657				isotianil		C11H5Cl2N3OS	3,4-dichloro-N-(2-cyanophenyl)-1,2-thiazole-5-carboxamide	3,4-dichloro-2'-cyano-1,2-thiazole-5-carboxanilide	InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17)	Clc1nsc(C(=O)Nc2ccccc2C#N)c1Cl	298.14800	WLPCAERCXQSYLQ-UHFFFAOYSA-N		chebi:18379	chebi:29347		cas	224049-04-1;	;pesticides	isotianil;	;pmid	24025577;	;formula	C11H5Cl2N3OS;	;reaxys	11326450
chebi:70595				Penasin B		MOBARKDTJFXOAP-BDGGXDINSA-N	InChI=1S/C30H56ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-27(31)24-21-18-15-16-19-22-25-29-30(33)28(32)26-34-29/h15,18,23,28-30,33H,2-14,16-17,19-22,24-26,32H2,1H3/b18-15-,27-23-/t28-,29-,30-/m0/s1	498.22400	(2S,3S,4S)-4-amino-2-[(5Z,9Z)-9-chlorohexacosa-5,9-dienyl]oxolan-3-ol	CCCCCCCCCCCCCCCC\\C=C(/Cl)CC\\C=C/CCCC[C@@H]1OC[C@H](N)[C@@H]1O	C30H56ClNO2				pmid	20949915;	;formula	C30H56ClNO2
chebi:10582				k-Strophanthoside		CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	872.948	k-Strophanthoside	Strophanthidin 3-diglucosylcymarose	C42H64O19	InChI=1S/C42H64O19/c1-19-35(60-38-34(51)32(49)36(27(16-44)59-38)61-37-33(50)31(48)30(47)26(15-43)58-37)25(54-3)13-29(56-19)57-21-4-9-40(18-45)23-5-8-39(2)22(20-12-28(46)55-17-20)7-11-42(39,53)24(23)6-10-41(40,52)14-21/h12,18-19,21-27,29-38,43-44,47-53H,4-11,13-17H2,1-3H3/t19-,21+,22-,23+,24-,25+,26-,27-,29+,30-,31+,32-,33-,34-,35-,36-,37+,38+,39-,40+,41+,42+/m1/s1	CTNPHHZPAJYPFO-QFLJTSPFSA-N		chebi:38092		cas	33279-57-1;	;kegg	C08881;	;knapsack	C00003638;	;formula	C42H64O19
chebi:75546				2-oleoyl-3-palmitoyl-sn-glycerol		2-(9Z)-octadecenoyl-3-hexadecanoyl-sn-glycerol	2-oleoyl-3-palmitoyl diglyceride	(2R)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate	DG (0:0/18:1(n-9)/16:0)	InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17-/t35-/m1/s1	C37H70O5	YEJYLHKQOBOSCP-QEJMHMKOSA-N	594.94870	CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC		chebi:75524	chebi:75585		reaxys	6796048;	;formula	C37H70O5
chebi:116842				2-[(3-ethyl-7-methyl-4-oxo-6,8-dihydro-5H-pyrido[2,3]thieno[2,4-b]pyrimidin-2-yl)thio]-N-(2-phenylethyl)acetamide		442.600	CVXKZFZOXXAXPZ-UHFFFAOYSA-N	C22H26N4O2S2	CCN1C(=O)C2=C(N=C1SCC(=O)NCCC3=CC=CC=C3)SC4=C2CCN(C4)C	InChI=1S/C22H26N4O2S2/c1-3-26-21(28)19-16-10-12-25(2)13-17(16)30-20(19)24-22(26)29-14-18(27)23-11-9-15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3,(H,23,27)				lincs	LSM-28293;	;formula	C22H26N4O2S2
chebi:131827				8,5'-cyclo-2'-deoxyadenosine monophosphate		C10H12N5O6P	8,5'-cyclo-dAMP	InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15-4-1-3(16)6(20-4)7(10(15)14-5)21-22(17,18)19/h2-4,6-7,16H,1H2,(H2,11,12,13)(H2,17,18,19)/t3-,4+,6-,7-/m0/s1	CFRPMSDTAMOMAA-FXZMZVCPSA-N	329.206	cyclo-dAMP	cyclodAMP	[C@H]12N3C=4N=CN=C(C4N=C3[C@H]([C@]([C@H](C1)O)(O2)[H])OP(O)(O)=O)N	(6R,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate		chebi:35681	chebi:7794		pmid	22817898	3001819;	;formula	C10H12N5O6P
chebi:38273				diboronic acid		(HO)BH-O-BH(OH)	diboronic acid	73.65196	VBXDEEVJTYBRJJ-UHFFFAOYSA-N	InChI=1S/B2H4O3/c3-1-5-2-4/h1-4H	[H]OB([H])OB([H])O[H]	B2H4O3				formula	B2H4O3
chebi:27021				toluate		toluates		chebi:22718		
chebi:36992				purine 2'-deoxyribonucleoside 3'-monophosphate		purine 2'-deoxyribonucleoside 3'-monophosphates		chebi:19252	chebi:26388		formula	
chebi:7659				Nuttalline		C15H24N2O2	264.364	Nuttalline	O[C@H]1C[C@@H]2[C@@H]3C[C@@H](CN2C(=O)C1)[C@@H]1CCCCN1C3	InChI=1S/C15H24N2O2/c18-12-6-14-10-5-11(9-17(14)15(19)7-12)13-3-1-2-4-16(13)8-10/h10-14,18H,1-9H2/t10?,11?,12-,13-,14+/m0/s1	GIQKWLHFWBBSSV-DMTXQYTPSA-N				cas	23360-87-4;	;kegg	C10776;	;knapsack	C00002229;	;formula	C15H24N2O2
chebi:91575				LSM-1379		CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34C)C=NO5	C22H27NO2	337.456	InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3	POZRVZJJTULAOH-UHFFFAOYSA-N				lincs	LSM-1379;	;formula	C22H27NO2
chebi:51909				2-propionyl-6-dimethylaminonaphthalene		PRODAN	MPPQGYCZBNURDG-UHFFFAOYSA-N	CCC(=O)c1ccc2cc(ccc2c1)N(C)C	1-(6-(dimethylamino)-2-naphthalenyl)-1-propanone	1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one	InChI=1S/C15H17NO/c1-4-15(17)13-6-5-12-10-14(16(2)3)8-7-11(12)9-13/h5-10H,4H2,1-3H3	C15H17NO	227.30162	6-propionyl-2-dimethylaminonaphthalene		chebi:51910		cas	70504-01-7;	;beilstein	2723587;	;formula	C15H17NO
chebi:50431				pre-putrebactin		InChI=1S/C16H30N4O7/c17-9-1-3-11-19(26)14(22)6-5-13(21)18-10-2-4-12-20(27)15(23)7-8-16(24)25/h26-27H,1-12,17H2,(H,18,21)(H,24,25)	MMTPETIUERTJQL-UHFFFAOYSA-N	390.43216	NCCCCN(O)C(=O)CCC(=O)NCCCCN(O)C(=O)CCC(O)=O	4-{[4-({4-[(4-aminobutyl)(hydroxy)amino]-4-oxobutanoyl}amino)butyl](hydroxy)amino}-4-oxobutanoic acid	C16H30N4O7		chebi:25384		formula	C16H30N4O7
chebi:35891				propylphosphine		n-propylphosphine	InChI=1S/C3H9P/c1-2-3-4/h2-4H2,1H3	C3H9P	CCCP	NNOBHPBYUHDMQF-UHFFFAOYSA-N	76.07730	propylphosphane	PrPH2				beilstein	1730775;	;patent	CA1320105	US4721683;	;formula	C3H9P
chebi:80106				Rimocidine		InChI=1S/C39H61NO14/c1-4-14-26-17-11-9-7-6-8-10-12-18-27(53-38-35(46)33(40)34(45)23(3)51-38)20-31-32(36(47)48)30(44)22-39(50,54-31)21-25(42)16-13-15-24(41)19-29(43)28(5-2)37(49)52-26/h6-12,18,23,25-35,38,42-46,50H,4-5,13-17,19-22,40H2,1-3H3,(H,47,48)/b7-6+,10-8+,11-9+,18-12+/t23-,25+,26-,27+,28+,29-,30+,31+,32-,33+,34-,35+,38+,39-/m1/s1	CCC[C@@H]1C\\C=C\\C=C\\C=C\\C=C\\[C@@H](C[C@@H]2O[C@@](O)(C[C@H](O)[C@H]2C(O)=O)C[C@@H](O)CCCC(=O)C[C@@H](O)[C@H](CC)C(=O)O1)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N)[C@@H]1O	AWGBZRVEGDNLDZ-JCUCCFEFSA-N	767.89990	C39H61NO14		chebi:25106		cas	1393-12-0;	;kegg	C15821;	;formula	C39H61NO14
chebi:59053				N-cyclohexyl-N'-(2-(4-morpholinyl)ethyl)carbodiimide		C13H23N3O	CMCT	1-Cmec	N-cyclohexyl-N'-(2-morpholin-4-ylethyl)methanediimine	InChI=1S/C13H23N3O/c1-2-4-13(5-3-1)15-12-14-6-7-16-8-10-17-11-9-16/h13H,1-11H2	237.34120	XNPOFXIBHOVFFH-UHFFFAOYSA-N	C1CCC(CC1)N=C=NCCN1CCOCC1	N-cyclohexyl-N'-[2-(morpholin-4-yl)ethyl]carbodiimide	1-Cyclohexyl-3-(2-(4-morpholinyl)ethyl)carbodiimide		chebi:53091		cas	15580-20-8;	;beilstein	196522;	;formula	C13H23N3O
chebi:93836				7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione		238.244	C10H14N4O3	CC(CN1C=NC2=C1C(=O)N(C(=O)N2C)C)O	InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3	KYHQZNGJUGFTGR-UHFFFAOYSA-N				lincs	LSM-4382;	;formula	C10H14N4O3
chebi:122788				N-[(5S,6R,9R)-8-(3-chlorophenyl)sulfonyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		InChI=1S/C28H33ClN4O7S/c1-17-14-33(41(36,37)22-8-6-7-20(29)12-22)18(2)16-39-25-13-21(30-27(34)24-11-19(3)40-31-24)9-10-23(25)28(35)32(4)15-26(17)38-5/h6-13,17-18,26H,14-16H2,1-5H3,(H,30,34)/t17-,18-,26-/m1/s1	605.104	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC(=CC=C4)Cl	MZLGDOJSDLVZKY-UYPAYLBCSA-N	C28H33ClN4O7S		chebi:24995		lincs	LSM-34231;	;formula	C28H33ClN4O7S
chebi:2414				14-O-acetylbrowniine		[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC(C)=O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC	BQMFTYVYHRJVMQ-VEUWJJFUSA-N	InChI=1S/C27H43NO8/c1-7-28-12-24(13-32-3)9-8-18(34-5)26-16-10-15-17(33-4)11-25(30,19(16)20(15)36-14(2)29)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23?,24+,25-,26+,27-/m1/s1	14-Acetylbrowniine	509.63226	Acetylbrowniine	Browniine 14-acetate	Browniine 14-O-acetate	C27H43NO8	20-ethyl-7,8-dihydroxy-1alpha,6beta,16beta-trimethoxy-4-(methoxymethyl)aconitan-14alpha-yl acetate		chebi:47622		kegg	C08654;	;formula	C27H43NO8;	;cas	65601-04-9;	;reaxys	7839442	6079038;	;knapsack	C00027972	C00001609;	;pmid	18044843
chebi:131891				alpha-D-Glcp-(1->2)-alpha-D-GlcpO[CH2]5NH2		C17H33NO11	alpha-D-Glc-(1->2)-alpha-D-GlcO[CH2]5NH2	427.445	PAHYZUOWBCCBSP-SSNABBPHSA-N	5-aminopentyl alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranoside	[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OCCCCCN	InChI=1S/C17H33NO11/c18-4-2-1-3-5-26-17-15(13(24)11(22)9(7-20)28-17)29-16-14(25)12(23)10(21)8(6-19)27-16/h8-17,19-25H,1-7,18H2/t8-,9-,10-,11-,12+,13+,14-,15-,16-,17+/m1/s1	5-aminopentyl 2-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside	5-aminopentyl alpha-D-glucosyl-(1->2)-alpha-D-glucoside				reaxys	23330036;	;formula	C17H33NO11;	;pmid	27091615	23795894
chebi:119378				LSM-30827		CPFCVXYAQBATNY-IXFSTUDKSA-N	InChI=1S/C25H32N2O5/c1-17-13-27(18(2)15-28)24(29)22-12-8-7-11-21(22)20-10-6-5-9-19(20)16-32-23(17)14-26(3)25(30)31-4/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18+,23-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC)[C@H](C)CO	C25H32N2O5	440.533				lincs	LSM-30827;	;formula	C25H32N2O5
chebi:73665				Thr-Thr		TT	T-T	L-Thr-L-Thr	L-threonyl-L-threonine	H-Thr-Thr-OH	C8H16N2O5	220.22300	DSGIVWSDDRDJIO-ZXXMMSQZSA-N	C[C@@H](O)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O	H-L-Thr-L-Thr-OH	InChI=1S/C8H16N2O5/c1-3(11)5(9)7(13)10-6(4(2)12)8(14)15/h3-6,11-12H,9H2,1-2H3,(H,10,13)(H,14,15)/t3-,4-,5+,6+/m1/s1		chebi:46761		hmdb	HMDB29071;	;formula	C8H16N2O5
chebi:121065				N,N-bis(but-2-ynyl)-3-methoxy-4-(1-tetrazolyl)benzenesulfonamide		C16H17N5O3S	InChI=1S/C16H17N5O3S/c1-4-6-10-20(11-7-5-2)25(22,23)14-8-9-15(16(12-14)24-3)21-13-17-18-19-21/h8-9,12-13H,10-11H2,1-3H3	359.405	UUTKTPGHPRSOMO-UHFFFAOYSA-N	CC#CCN(CC#CC)S(=O)(=O)C1=CC(=C(C=C1)N2C=NN=N2)OC				lincs	LSM-32508;	;formula	C16H17N5O3S
chebi:37600		chebi:19205	chebi:124		(-)-viburnitol		InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1	(-)-Viburnitol	1L-1,2,4/3,5-cyclohexanepentol	O[C@@H]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	(1R,2R,3R,4S,5R)-cyclohexane-1,2,3,4,5-pentol	IMPKVMRTXBRHRB-TVIMKVIFSA-N	164.15648	D-1-deoxy-myo-inositol	C6H12O5				cas	488-76-6;	;kegg	C08259;	;knapsack	C00001174;	;formula	C6H12O5
chebi:27430		chebi:20781	chebi:12249	chebi:2280		7-O-methylluteone		AZPLXDBZIQMMMT-UHFFFAOYSA-N	7-O-Methylluteone	COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c(O)c1CC=C(C)C	C21H20O6	5,2',4'-trihydroxy-7-methoxy-6-(3-methylbut-2-enyl)isoflavone	7-O-methylluteone	3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one	InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3	368.37990	3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one		chebi:38756	chebi:38755		wikipedia	7-O-Methylluteone;	;cas	122290-50-0;	;kegg	C07290;	;formula	C21H20O6;	;beilstein	4334565;	;reaxys	4334565;	;pmid	20460778	12770595;	;knapsack	C00019056;	;metacyc	7-O-METHYLLUTEON
chebi:52456				vanadium-51		(51)23V	V	50.94396	(51)V	LEONUFNNVUYDNQ-IGMARMGPSA-N	[51V]	InChI=1S/V/i1+0		chebi:35170		formula	V
chebi:107322				3-(3-fluoro-4-methoxyphenyl)-5-phenyl-7-furo[3,2-g][1]benzopyranone		XICOFRVOBQTUQL-UHFFFAOYSA-N	InChI=1S/C24H15FO4/c1-27-21-8-7-15(9-20(21)25)19-13-28-22-12-23-17(10-18(19)22)16(11-24(26)29-23)14-5-3-2-4-6-14/h2-13H,1H3	386.373	COC1=C(C=C(C=C1)C2=COC3=C2C=C4C(=CC(=O)OC4=C3)C5=CC=CC=C5)F	C24H15FO4				lincs	LSM-18676;	;formula	C24H15FO4
chebi:116128				N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-[(3-ethyl-5,8-dimethyl-2-quinolinyl)thio]acetamide		RHJNURGZMZLYEZ-UHFFFAOYSA-N	C19H20N4O3S	CCC1=CC2=C(C=CC(=C2N=C1SCC(=O)NC3=CNC(=O)NC3=O)C)C	384.454	InChI=1S/C19H20N4O3S/c1-4-12-7-13-10(2)5-6-11(3)16(13)22-18(12)27-9-15(24)21-14-8-20-19(26)23-17(14)25/h5-8H,4,9H2,1-3H3,(H,21,24)(H2,20,23,25,26)				lincs	LSM-27584;	;formula	C19H20N4O3S
chebi:120531				N-(1,3-benzodioxol-5-ylmethyl)-4-nitroaniline		PFLKVMJVHVUPMR-UHFFFAOYSA-N	InChI=1S/C14H12N2O4/c17-16(18)12-4-2-11(3-5-12)15-8-10-1-6-13-14(7-10)20-9-19-13/h1-7,15H,8-9H2	C14H12N2O4	C1OC2=C(O1)C=C(C=C2)CNC3=CC=C(C=C3)[N+](=O)[O-]	272.257				lincs	LSM-31974;	;formula	C14H12N2O4
chebi:110680				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3	ZQKSOPNYGIRHEN-UNVFRBQDSA-N	InChI=1S/C27H37N3O4/c1-19-16-30(14-13-22-9-7-6-8-10-22)20(2)18-34-25-12-11-23(28-21(3)31)15-24(25)27(32)29(4)17-26(19)33-5/h6-12,15,19-20,26H,13-14,16-18H2,1-5H3,(H,28,31)/t19-,20+,26-/m0/s1	467.601	C27H37N3O4		chebi:24995		lincs	LSM-22125;	;formula	C27H37N3O4
chebi:101675				N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		InChI=1S/C23H35N3O4/c1-15-12-25(3)16(2)14-30-20-10-9-18(24-22(27)17-7-6-8-17)11-19(20)23(28)26(4)13-21(15)29-5/h9-11,15-17,21H,6-8,12-14H2,1-5H3,(H,24,27)/t15-,16-,21-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C	C23H35N3O4	IMTXHMNNEPVREU-QYWGDWMGSA-N	417.543		chebi:24995		lincs	LSM-13038;	;formula	C23H35N3O4
chebi:68472				pyrimidine deoxyribonucleoside		pyrimidine deoxyribonucleosides		chebi:26440	chebi:23636		metacyc	Pyrimidine-Deoxyribonucleosides;	;formula	
chebi:119992				2-amino-4-(5-methyl-2-furanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile		CTSKFMRSRFSGHX-UHFFFAOYSA-N	253.300	CC1=CC=C(O1)C2=C(C(=NC3=C2CCCC3)N)C#N	InChI=1S/C15H15N3O/c1-9-6-7-13(19-9)14-10-4-2-3-5-12(10)18-15(17)11(14)8-16/h6-7H,2-5H2,1H3,(H2,17,18)	C15H15N3O				lincs	LSM-31435;	;formula	C15H15N3O
chebi:77145				ginsenoside F2		CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C	3beta,20-bis(beta-D-glucopyranosyloxy)dammar-24-en-12beta-ol	SWIROVJVGRGSPO-JBVRGBGGSA-N	(3beta,12beta)-20-(beta-D-glucopyranosyloxy)-12-hydroxydammar-24-en-3-yl beta-D-glucopyranoside	C42H72O13	785.01330	ginsenoside F2	InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1		chebi:22798		hmdb	HMDB39545;	;formula	C42H72O13;	;cas	62025-49-4;	;patent	KR20090061107;	;reaxys	5720814;	;metacyc	CPD-12100;	;pmid	16788737	24281186	23717079	23600156	20382795	23717108	24252332	23271644	24267405	22521132	22326284	18167439	24475050
chebi:77258				1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate		(2R)-1-(phosphonooxy)-3-(stearoyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphate	1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate	PA(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	SFHGEOGVGJYLEK-USQBYQOHSA-N	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	749.00870	PA(18:0/22:6)	InChI=1S/C43H73O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41-/m1/s1	(2R)-3-(octadecanoyloxy)-1-(phosphonooxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	C43H73O8P		chebi:29089		formula	C43H73O8P;	;lipid_maps_instance	LMGP10010039
chebi:9711				triflupromazine		N,N-dimethyl-3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propan-1-amine	352.41700	triflupromazine	C18H19F3N2S	InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3	2-Trifluoromethyl-10-(gamma-dimethylaminopropyl)phenothiazine	triflupromazina	XSCGXQMFQXDFCW-UHFFFAOYSA-N	triflupromazinum	2-(Trifluoromethyl)promazine	trifluopromazine	CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(F)(F)F	10-(3-(Dimethylamino)propyl)-2-(trifluoromethyl)phenothiazine		chebi:32876		wikipedia	Triflupromazine;	;beilstein	335308;	;lincs	LSM-3421;	;kegg	D00390;	;hmdb	HMDB14650;	;formula	C18H19F3N2S;	;drugbank	DB00508;	;cas	146-54-3;	;patent	GB813861;	;reaxys	335308;	;pmid	24959397	1650428
chebi:64210				4-\{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino\}benzoic acid		351.43880	CD-336	4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid	C22H25NO3	SZWKGOZKRMMLAJ-UHFFFAOYSA-N	Am 580	CD 336	InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)	AM580	CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O	AM-580		chebi:48470		beilstein	3565084;	;lincs	LSM-2132;	;kegg	C15619;	;formula	C22H25NO3;	;cas	102121-60-8;	;pdb	3KMR;	;pmid	22258322	22353356	20453882	18271925	21715427	20147703	21310893	19790202	21150871	19700416	18416830;	;reaxys	3565084
chebi:127744				N-[(2R,3R)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		C30H41N5O7	InChI=1S/C30H41N5O7/c1-19-15-35(20(2)17-36)29(38)23-13-21(31-28(37)7-6-12-33(3)4)8-10-24(23)42-27(19)16-34(5)30(39)32-22-9-11-25-26(14-22)41-18-40-25/h8-11,13-14,19-20,27,36H,6-7,12,15-18H2,1-5H3,(H,31,37)(H,32,39)/t19-,20-,27+/m1/s1	583.677	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO	GRQQCURPJJKOPI-DVHCVUMVSA-N				lincs	LSM-39301;	;formula	C30H41N5O7
chebi:112241				3-(2-furanyl)-N-[3-(2-furanyl)-4-methylpentyl]-4-phenylbutanamide		379.493	InChI=1S/C24H29NO3/c1-18(2)21(23-11-7-15-28-23)12-13-25-24(26)17-20(22-10-6-14-27-22)16-19-8-4-3-5-9-19/h3-11,14-15,18,20-21H,12-13,16-17H2,1-2H3,(H,25,26)	CC(C)C(CCNC(=O)CC(CC1=CC=CC=C1)C2=CC=CO2)C3=CC=CO3	WOVQBAKDGWRITN-UHFFFAOYSA-N	C24H29NO3		chebi:29348		lincs	LSM-23653;	;formula	C24H29NO3
chebi:92271				N-[(4-methyl-2-thiophenyl)methyl]-6-(3-pyridinyl)-4-quinazolinamine		CC1=CSC(=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CN=CC=C4	InChI=1S/C19H16N4S/c1-13-7-16(24-11-13)10-21-19-17-8-14(15-3-2-6-20-9-15)4-5-18(17)22-12-23-19/h2-9,11-12H,10H2,1H3,(H,21,22,23)	KBCWMOGVCSMCGQ-UHFFFAOYSA-N	332.424	C19H16N4S				lincs	LSM-2327;	;formula	C19H16N4S
chebi:57677				sn-3-O-(geranylgeranyl)glycerol 1-phosphate(2-)		(2S)-2-hydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl phosphate	InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/p-2/b20-11+,21-13+,22-15+/t23-/m0/s1	C23H39O6P	442.52590	BJLPWUCPFAJINB-UAQSTNRTSA-L	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@H](O)COP([O-])([O-])=O	sn-3-O-(geranylgeranyl)glycerol 1-phosphate dianion				beilstein	1031158;	;formula	C23H39O6P
chebi:108499				3-methyl-2-[2-(4-methyl-5-thiazolyl)ethylthio]-4-quinazolinone		InChI=1S/C15H15N3OS2/c1-10-13(21-9-16-10)7-8-20-15-17-12-6-4-3-5-11(12)14(19)18(15)2/h3-6,9H,7-8H2,1-2H3	CC1=C(SC=N1)CCSC2=NC3=CC=CC=C3C(=O)N2C	XDAQJALAKNZBQC-UHFFFAOYSA-N	C15H15N3OS2	317.432				lincs	LSM-19875;	;formula	C15H15N3OS2
chebi:117951				2-[(2R,3R,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-pyrimidinylmethyl)acetamide		C1=C[C@H]([C@@H](O[C@@H]1CC(=O)NCC2=NC=NC=C2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	C19H21FN4O5S	InChI=1S/C19H21FN4O5S/c20-13-1-4-16(5-2-13)30(27,28)24-17-6-3-15(29-18(17)11-25)9-19(26)22-10-14-7-8-21-12-23-14/h1-8,12,15,17-18,24-25H,9-11H2,(H,22,26)/t15-,17+,18-/m0/s1	NDIHUDUSPABKLT-JQHSSLGASA-N	436.459		chebi:35358		lincs	LSM-29400;	;formula	C19H21FN4O5S
chebi:58340				O-acetyl-L-serine zwitterion		O-acetyl-L-serine	(2S)-3-acetoxy-2-ammoniopropanoate	InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1	(2S)-3-acetoxy-2-azaniumylpropanoate	C5H9NO4	CC(=O)OC[C@H]([NH3+])C([O-])=O	147.12930	VZXPDPZARILFQX-BYPYZUCNSA-N				metacyc	ACETYLSERINE;	;formula	C5H9NO4
chebi:96449				2-cyclopropyl-N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		InChI=1S/C27H36N2O5S/c1-18-5-9-22(10-6-18)23-11-12-26-24(14-23)34-25(16-28(4)27(31)13-21-7-8-21)19(2)15-29(20(3)17-30)35(26,32)33/h5-6,9-12,14,19-21,25,30H,7-8,13,15-17H2,1-4H3/t19-,20+,25+/m1/s1	GCPZFZZKEDFKSA-RNHFSVANSA-N	C27H36N2O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)CC4CC4)[C@@H](C)CO	500.652				lincs	LSM-7828;	;formula	C27H36N2O5S
chebi:119039				2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]acetic acid		BRLNHSCHDPURAU-BNOWGMLFSA-N	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)O	C15H21NO6S	343.397	InChI=1S/C15H21NO6S/c1-10-2-5-12(6-3-10)23(20,21)16-13-7-4-11(8-15(18)19)22-14(13)9-17/h2-3,5-6,11,13-14,16-17H,4,7-9H2,1H3,(H,18,19)/t11-,13-,14+/m1/s1				lincs	LSM-30488;	;formula	C15H21NO6S
chebi:64552				2-hydroxybutyrate		AFENDNXGAFYKQO-UHFFFAOYSA-M	2-hydroxybutanoate	alpha-hydroxybutyrate	alpha-hydroxybutanoate	CCC(O)C([O-])=O	C4H7O3	InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1	103.09660		chebi:133791		pmid	21886157	17190852;	;formula	C4H7O3;	;reaxys	3661492
chebi:51218				zinc phthalocyanine		C32H16N8Zn	ciaftalanum zincum	phthalocyanine zinc	InChI=1S/C32H16N8.Zn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2	(SP-4-1)-(phthalocyaninato(2-)-N(29),N(30),N(31),N(32))zinc	ciaftalane zinc	c1ccc2c(c1)C1=Nc3n4c(N=C5c6ccccc6C6=[N]5[Zn]44[N]1=C2N=c1n4c(=N6)c2ccccc12)c1ccccc31	ciaftalan zinc	577.91336	[29H,31H-phthalocyaninato(2-)-kappa(4)N(29),N(30),N(31),N(32)]zinc	PODBBOVVOGJETB-UHFFFAOYSA-N		chebi:51585		beilstein	505531;	;cas	14320-04-8;	;gmelin	20368;	;formula	C32H16N8Zn
chebi:88205				Hoffman's violet		OKNJKIKBMQYONP-ZTFPKQFBSA-N	422.006	C26H32ClN3	Hofman's Violet	N-ethyl-4-{[4-(ethylamino)phenyl][4-(ethylimino)cyclohexa-2,5-dien-1-ylidene]methyl}-2-methylaniline hydrochloride	C(\\C=1C=CC(=CC1)NCC)(/C=2C=C(C(=CC2)NCC)C)=C/3\\C=C/C(/C=C3)=N\\CC.Cl	InChI=1S/C26H31N3.ClH/c1-5-27-23-13-8-20(9-14-23)26(21-10-15-24(16-11-21)28-6-2)22-12-17-25(29-7-3)19(4)18-22;/h8-18,27,29H,5-7H2,1-4H3;1H/b26-21-,28-24+;	C.I. 42530				cas	8004-86-2;	;pmid	86937;	;formula	C26H32ClN3
chebi:33629				aluminium(0)		aluminium(0)	Al(0)	InChI=1S/Al	[Al]	26.98154	Al	aluminum metal	XAGFODPZIPBFFR-UHFFFAOYSA-N	Aln				cas	7429-90-5;	;formula	Al
chebi:79240				bhas#40		502.72420	InChI=1S/C28H54O7/c1-22(34-28-26(31)21-25(30)23(2)35-28)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-24(29)20-27(32)33/h22-26,28-31H,3-21H2,1-2H3,(H,32,33)/t22-,23+,24-,25-,26-,28-/m1/s1	C28H54O7	C[C@H](CCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	KNOOLMWLZZIQFQ-CWEZWLNASA-N		chebi:61355	chebi:25384		smid	bhas%2340%0D;	;pmid	22239548;	;formula	C28H54O7
chebi:94577				(2R)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine		C19H23NO3	313.392	CBQGYUDMJHNJBX-MOPGFXCFSA-N	CCOC1=CC=CC=C1O[C@H]([C@H]2CNCCO2)C3=CC=CC=C3	InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19+/m1/s1		chebi:35618		lincs	LSM-5462;	;formula	C19H23NO3
chebi:81084				Kanokoside D		AKTRFOPOAKDICT-GHHIWPQQSA-N	624.62870	C27H44O16	InChI=1S/C27H44O16/c1-10(2)3-17(31)43-25-18-12(4-14(30)13(18)5-28)11(7-38-25)8-39-26-24(37)22(35)20(33)16(42-26)9-40-27-23(36)21(34)19(32)15(6-29)41-27/h7,10,12-16,18-30,32-37H,3-6,8-9H2,1-2H3/t12-,13-,14+,15-,16-,18+,19-,20-,21+,22+,23-,24-,25+,26-,27-/m1/s1	CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@@H](CO)[C@@H]12				kegg	C17431;	;formula	C27H44O16
chebi:68616				N-cinnamoylglycine		N-[(2E)-3-phenylprop-2-enoyl]glycine	N-(1-oxo-3-phenyl-2-propenyl)-Glycine	N-Cinnamylglycine	OC(=O)CNC(=O)\\C=C\\c1ccccc1	205.20990	YAADMLWHGMUGQL-VOTSOKGWSA-N	InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+	C11H11NO3		chebi:16180		cas	16534-24-0;	;hmdb	HMDB11621;	;pmid	22770225;	;formula	C11H11NO3;	;reaxys	3201590
chebi:124084				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		561.735	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CNC	C29H43N3O6S	InChI=1S/C29H43N3O6S/c1-20-9-12-25(13-10-20)39(35,36)31-24-11-14-27-26(16-24)29(34)32(22(3)19-33)18-21(2)28(17-30-5)37-15-7-6-8-23(4)38-27/h9-14,16,21-23,28,30-31,33H,6-8,15,17-19H2,1-5H3/t21-,22-,23+,28-/m0/s1	SKZBTEBCBLPBIZ-QKFCCHLXSA-N		chebi:24995		lincs	LSM-35526;	;formula	C29H43N3O6S
chebi:88094				2-dehydro-3,6-dideoxy-6-sulfo-D-gluconate(2-)		C6H8O8S	240.189	C(C(C[C@@H]([C@@H](CS([O-])(=O)=O)O)O)=O)([O-])=O	2-keto-3,6-dideoxy-6-sulfogluconate	3,6-dideoxy-6-sulfonato-D-erythro-hex-2-ulosonate	InChI=1S/C6H10O8S/c7-3(1-4(8)6(10)11)5(9)2-15(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H,12,13,14)/p-2/t3-,5+/m0/s1	COLOZALSGXIPJV-WVZVXSGGSA-L	2-dehydro-3,6-dideoxy-6-sulfo-D-gluconate		chebi:33554	chebi:63551	chebi:35757		pmid	26195800;	;formula	C6H8O8S;	;metacyc	CPD-18483
chebi:127401				1-[[(2S,3R)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		581.704	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	SWAMQWMVKYBBNH-LGVUCKNBSA-N	C31H43N5O6	InChI=1S/C31H43N5O6/c1-20-17-36(21(2)19-37)29(38)25-11-8-12-26(34-30(39)32-22-9-6-5-7-10-22)28(25)42-27(20)18-35(3)31(40)33-23-13-15-24(41-4)16-14-23/h8,11-16,20-22,27,37H,5-7,9-10,17-19H2,1-4H3,(H,33,40)(H2,32,34,39)/t20-,21-,27-/m1/s1				lincs	LSM-38959;	;formula	C31H43N5O6
chebi:74265				(8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-)		(8Z,11Z,14Z,17Z)-eicosatetraenoyl-CoA	(8Z,11Z,14Z,17Z)-eicosatetraenoyl-coenzyme A(4-)	(8Z,11Z,14Z,17Z)-icosatetraenoyl-coenzyme A(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] diphosphate}	InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,28-30,34-36,40,51-52H,4,7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1	(8Z,11Z,14Z,17Z)-eicosatetraenoyl-CoA(4-)	C41H62N7O17P3S	1049.95400	PLHICYKOPITJJT-QWOXCLFSSA-J		chebi:77330	chebi:84947		formula	C41H62N7O17P3S
chebi:107336				4-[(4-ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one		358.392	C18H22N4O4	CCOC1=C(C=C(C=C1)C(C2=C(NNC2=O)C)C3=C(NNC3=O)C)OC	InChI=1S/C18H22N4O4/c1-5-26-12-7-6-11(8-13(12)25-4)16(14-9(2)19-21-17(14)23)15-10(3)20-22-18(15)24/h6-8,16H,5H2,1-4H3,(H2,19,21,23)(H2,20,22,24)	MFRHFEWSEQENDR-UHFFFAOYSA-N		chebi:51683		lincs	LSM-18690;	;formula	C18H22N4O4
chebi:96454				N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide		ZLBUSWVWPMDVDO-HDMKZQKVSA-N	439.528	C20H29N3O6S	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	InChI=1S/C20H29N3O6S/c1-14-11-23(15(2)13-24)20(25)17-9-16(7-6-8-28-4)10-21-19(17)29-18(14)12-22(3)30(5,26)27/h9-10,14-15,18,24H,8,11-13H2,1-5H3/t14-,15+,18+/m0/s1		chebi:35618		lincs	LSM-7833;	;formula	C20H29N3O6S
chebi:126345				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		569.695	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)CC5=CC=NC=C5)[C@H](C)CO	NHCHRXXZNQAEEO-PKIAKLFDSA-N	C33H39N5O4	InChI=1S/C33H39N5O4/c1-22-17-38(23(2)21-39)33(41)28-16-26(35-32(40)15-25-19-37(4)29-8-6-5-7-27(25)29)9-10-30(28)42-31(22)20-36(3)18-24-11-13-34-14-12-24/h5-14,16,19,22-23,31,39H,15,17-18,20-21H2,1-4H3,(H,35,40)/t22-,23-,31+/m1/s1				lincs	LSM-37911;	;formula	C33H39N5O4
chebi:93334				N-[2-[1-[2-(4-methylphenoxy)ethyl]-2-benzimidazolyl]ethyl]cycloheptanecarboxamide		C26H33N3O2	ATWJFGWFHLEZPP-UHFFFAOYSA-N	CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2CCNC(=O)C4CCCCCC4	419.560	InChI=1S/C26H33N3O2/c1-20-12-14-22(15-13-20)31-19-18-29-24-11-7-6-10-23(24)28-25(29)16-17-27-26(30)21-8-4-2-3-5-9-21/h6-7,10-15,21H,2-5,8-9,16-19H2,1H3,(H,27,30)				lincs	LSM-3697;	;formula	C26H33N3O2
chebi:80502				N'-Nitrosonornicotine		177.20310	O=NN1CCCC1c1cccnc1	NNN	InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2	C9H11N3O	XKABJYQDMJTNGQ-UHFFFAOYSA-N				cas	16543-55-8;	;kegg	C16452;	;formula	C9H11N3O
chebi:86483				spirit blue		HSDB 466	Opal Blue SS	JMCKWTQLJNQCTD-UHFFFAOYSA-N	InChI=1S/C37H29N3.ClH/c1-4-10-31(11-5-1)38-34-22-16-28(17-23-34)37(29-18-24-35(25-19-29)39-32-12-6-2-7-13-32)30-20-26-36(27-21-30)40-33-14-8-3-9-15-33;/h1-27,38-39H;1H	N,N'-[{[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methylene}di(4,1-phenylene)]dianiline hydrochloride	Cl.N(c1ccccc1)c1ccc(cc1)C(=C1C=CC(C=C1)=Nc1ccccc1)c1ccc(Nc2ccccc2)cc1	552.10700	Solvent Blue 23, monohydrochloride	C37H30ClN3				cas	2152-64-9;	;formula	C37H30ClN3
chebi:83579				3-(methylthio)propanoyl-CoA		InChI=1S/C25H42N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[3-(methylsulfanyl)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	CSCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	SIEFLYWJLBNLAM-CITAKDKDSA-N	C25H42N7O17P3S2	869.68900	3-(methylthio)propanoyl-coenzyme A		chebi:17984		metacyc	CPD-13546;	;formula	C25H42N7O17P3S2
chebi:109297				N-(4-fluorophenyl)-4-methyl-1-piperidinecarbothioamide		CC1CCN(CC1)C(=S)NC2=CC=C(C=C2)F	CSJXZIYTOPXCEY-UHFFFAOYSA-N	InChI=1S/C13H17FN2S/c1-10-6-8-16(9-7-10)13(17)15-12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3,(H,15,17)	252.352	C13H17FN2S				lincs	LSM-20695;	;formula	C13H17FN2S
chebi:104323				1-[(4S,7R,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea		InChI=1S/C28H35FN4O5/c1-17-14-33(26(34)19-8-9-19)18(2)16-38-24-11-10-22(13-23(24)27(35)32(3)15-25(17)37-4)31-28(36)30-21-7-5-6-20(29)12-21/h5-7,10-13,17-19,25H,8-9,14-16H2,1-4H3,(H2,30,31,36)/t17-,18+,25+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4	UCDDDGMWGBQWAH-UZEJHQAJSA-N	526.601	C28H35FN4O5		chebi:24995		lincs	LSM-15688;	;formula	C28H35FN4O5
chebi:43693				N-(4-\{4-amino-1-[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl\}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide		N-(4-{4-amino-1-[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide	580.68036	C32H36N8O3		chebi:46921		pdbechem	L3G;	;formula	C32H36N8O3
chebi:32322				beta-Butoxyethyl nicotinate		C12H17NO3	InChI=1S/C12H17NO3/c1-2-3-7-15-8-9-16-12(14)11-5-4-6-13-10-11/h4-6,10H,2-3,7-9H2,1H3	CCCCOCCOC(=O)c1cccnc1	Nicoboxil	IZJRISIINLJVBU-UHFFFAOYSA-N	223.269	beta-Butoxyethyl nicotinate		chebi:33859		cas	13912-80-6;	;kegg	C13138	D01677;	;formula	C12H17NO3
chebi:116611				2-[4-ethoxy-2-[2-furanyl(oxo)methyl]imino-1,3-benzothiazol-3-yl]acetic acid methyl ester		C17H16N2O5S	PLEUWZDEQUGFQC-UHFFFAOYSA-N	InChI=1S/C17H16N2O5S/c1-3-23-11-6-4-8-13-15(11)19(10-14(20)22-2)17(25-13)18-16(21)12-7-5-9-24-12/h4-9H,3,10H2,1-2H3	360.386	CCOC1=C2C(=CC=C1)SC(=NC(=O)C3=CC=CO3)N2CC(=O)OC		chebi:46874		lincs	LSM-28066;	;formula	C17H16N2O5S
chebi:17882		chebi:13477	chebi:13458	chebi:9827	chebi:22120		UDP-N-acetylmuramic acid		C20H31N3O19P2	679.41648	InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19?/m1/s1	NQBRVZNDBBMBLJ-VZUUOWJQSA-N	uridine 5'-(3-{2-acetylamino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranosyl} dihydrogen diphosphate)	C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O		chebi:35262		formula	C20H31N3O19P2
chebi:95580				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-2-phenylacetamide		C24H35N5O4	InChI=1S/C24H35N5O4/c1-18-13-29(19(2)16-30)23(31)10-7-11-28-14-21(25-26-28)17-33-22(18)15-27(3)24(32)12-20-8-5-4-6-9-20/h4-6,8-9,14,18-19,22,30H,7,10-13,15-17H2,1-3H3/t18-,19+,22-/m0/s1	GMDADKPJAYHJFG-JQVVWYNYSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)CC3=CC=CC=C3)N=N2)[C@H](C)CO	457.567		chebi:24995		lincs	LSM-6959;	;formula	C24H35N5O4
chebi:26313				propynol		propynols		chebi:15734		
chebi:114874				N-[2-[2-[2-(4-methoxyanilino)-2-oxoethyl]-5-tetrazolyl]phenyl]-2-furancarboxamide		InChI=1S/C21H18N6O4/c1-30-15-10-8-14(9-11-15)22-19(28)13-27-25-20(24-26-27)16-5-2-3-6-17(16)23-21(29)18-7-4-12-31-18/h2-12H,13H2,1H3,(H,22,28)(H,23,29)	418.406	COC1=CC=C(C=C1)NC(=O)CN2N=C(N=N2)C3=CC=CC=C3NC(=O)C4=CC=CO4	JWUXDKXSUBASKG-UHFFFAOYSA-N	C21H18N6O4				lincs	LSM-26336;	;formula	C21H18N6O4
chebi:115527				2-[(4-chloro-2-methylphenoxy)methyl]imidazo[1,2-a]pyrimidine		C14H12ClN3O	InChI=1S/C14H12ClN3O/c1-10-7-11(15)3-4-13(10)19-9-12-8-18-6-2-5-16-14(18)17-12/h2-8H,9H2,1H3	CC1=C(C=CC(=C1)Cl)OCC2=CN3C=CC=NC3=N2	VIEYBSQJYOJUSR-UHFFFAOYSA-N	273.718				lincs	LSM-26984;	;formula	C14H12ClN3O
chebi:15833		chebi:15133	chebi:9323	chebi:26817		sulcatol		6-Methylhept-5-en-2-ol	OHEFFKYYKJVVOX-UHFFFAOYSA-N	6-methylhept-5-en-2-ol	6-Methyl-5-hepten-2-ol	InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3	128.21204	6-methyl-5-hepten-2-ol	C8H16O	Sulcatol	CC(O)CCC=C(C)C		chebi:35681		cas	4630-06-2	1569-60-4;	;kegg	C07288;	;formula	C8H16O
chebi:36771				cyclopentadienylium		[CH+]1C=CC=C1	cyclopentadienylium	C5H5	InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H/q+1	VOYNOJWTOMQQAS-UHFFFAOYSA-N	cyclopenta-2,4-dienylium	65.09320				beilstein	4124841;	;gmelin	1149693;	;reaxys	4124841;	;formula	C5H5
chebi:78159				4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonic acid		C24H16N2O6S2	OS(=O)(=O)c1ccc(cc1)-c1ccnc2c1ccc1c(ccnc21)-c1ccc(cc1)S(O)(=O)=O	bathophenanthroline 4',4''-disulfonic acid	4,4'-(1,10-phenanthroline-4,7-diyl)dibenzenesulfonic acid	bathophenanthroline disulfonic acid	HGFIOWHPOGLXPU-UHFFFAOYSA-N	InChI=1S/C24H16N2O6S2/c27-33(28,29)17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(30,31)32/h1-14H,(H,27,28,29)(H,30,31,32)	492.52400		chebi:33555		reaxys	9091508;	;metacyc	CPD-8818;	;formula	C24H16N2O6S2;	;pmid	23728625
chebi:47935				alpha-D-glucosyl-(1->4)-D-mannopyranose		C12H22O11	alpha-D-glucopyranosyl-(1->4)-D-mannopyranose	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11?,12-/m1/s1	342.29648	4-O-alpha-D-glucopyranosyl-D-mannopyranose	OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	GUBGYTABKSRVRQ-CSANKMNASA-N		chebi:47933		beilstein	4845049;	;formula	C12H22O11
chebi:69452				7,3',4'-trihydroxy-3,8-dimethoxyflavone		2-(3,4-dihydroxyphenyl)-7-hydroxy-3,8-dimethoxy-4H-chromen-4-one	330.28890	COc1c(O)ccc2c1oc(-c1ccc(O)c(O)c1)c(OC)c2=O	C17H14O7	InChI=1S/C17H14O7/c1-22-16-11(19)6-4-9-13(21)17(23-2)14(24-15(9)16)8-3-5-10(18)12(20)7-8/h3-7,18-20H,1-2H3	LLXQONIKJLTKCF-UHFFFAOYSA-N		chebi:23798		reaxys	1329302;	;pmid	21875046;	;formula	C17H14O7;	;lipid_maps_instance	LMPK12111608
chebi:88895				PC(20:4(5Z,8Z,11Z,14Z)/P-16:0)		Phosphatidylcholine(20:4w6/16:0)	PC(20:4/16:0)	1-Arachidonoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine	GPCho(36:4)	Phosphatidylcholine(20:4/16:0)	InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)50-41-43(42-52-53(47,48)51-40-38-45(3,4)5)49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,36,39,43H,6-13,15,17-19,21,23,26-28,30,32-35,37-38,40-42H2,1-5H3/b16-14-,22-20-,25-24-,31-29-,39-36-	PC(36:4)	Lecithin	766.084	C44H80NO7P	PC(20:4n6/16:0)	PC aa C36:4	GPCho(20:4n6/16:0)	C(C(COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)O/C=C\\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	GPCho(20:4/16:0)	GPCho(20:4w6/16:0)	QXWMNDJZPMHJJC-ZBYLXILXSA-N	[2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	PC(20:4w6/16:0)	Phosphatidylcholine(36:4)	Phosphatidylcholine(20:4n6/16:0)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08455;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H80NO7P;	;pmid	24023812
chebi:4955				F5231		CCS(=O)(=O)Nc1cc(c(F)cc1Cl)-n1nnn(CCCF)c1=O	InChI=1S/C12H14ClF2N5O3S/c1-2-24(22,23)16-10-7-11(9(15)6-8(10)13)20-12(21)19(17-18-20)5-3-4-14/h6-7,16H,2-5H2,1H3	F5231	C12H14ClF2N5O3S	381.788	FDNBWBAHQKZDSN-UHFFFAOYSA-N				kegg	C11097;	;formula	C12H14ClF2N5O3S
chebi:36223				thiomorpholinemonocarboxylic acid		thiomorpholinemonocarboxylic acids		chebi:46978	chebi:33576		formula	
chebi:98360				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(pyridine-3-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		501.575	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CN=CC=C3)O)O[C@H]1CC(=O)NC4=CC=C(C=C4)C5=CC=CC=C5	InChI=1S/C29H31N3O5/c33-24-17-32(29(35)22-7-4-14-30-16-22)26-13-12-25(37-27(26)19-36-18-24)15-28(34)31-23-10-8-21(9-11-23)20-5-2-1-3-6-20/h1-11,14,16,24-27,33H,12-13,15,17-19H2,(H,31,34)/t24-,25-,26-,27+/m1/s1	C29H31N3O5	WTHWQCPYZWPYSX-CWTOASCOSA-N				lincs	LSM-9739;	;formula	C29H31N3O5
chebi:113791				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-(2-thiazolyl)benzamide		590.778	InChI=1S/C33H42N4O4S/c1-22-18-37(23(2)21-38)33(40)27-10-7-11-28(30(27)41-29(22)20-36(3)19-24-8-5-4-6-9-24)35-31(39)25-12-14-26(15-13-25)32-34-16-17-42-32/h7,10-17,22-24,29,38H,4-6,8-9,18-21H2,1-3H3,(H,35,39)/t22-,23-,29+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@@H]1CN(C)CC5CCCCC5)[C@@H](C)CO	ZVHZCYJHGRNXGN-SBZVUBOMSA-N	C33H42N4O4S		chebi:22702		lincs	LSM-25223;	;formula	C33H42N4O4S
chebi:118222				3-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		InChI=1S/C19H23FN2O5/c20-14-3-1-2-13(10-14)19(25)21-16-5-4-15(27-17(16)12-23)11-18(24)22-6-8-26-9-7-22/h1-5,10,15-17,23H,6-9,11-12H2,(H,21,25)/t15-,16-,17-/m0/s1	C19H23FN2O5	SVHHNONGWSEYCY-ULQDDVLXSA-N	378.395	C1COCCN1C(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F				lincs	LSM-29671;	;formula	C19H23FN2O5
chebi:105345				2-methyl-1-phenyl-5-benzimidazolecarboxylic acid [2-(3-methylbutan-2-ylamino)-2-oxoethyl] ester		CC1=NC2=C(N1C3=CC=CC=C3)C=CC(=C2)C(=O)OCC(=O)NC(C)C(C)C	379.453	InChI=1S/C22H25N3O3/c1-14(2)15(3)23-21(26)13-28-22(27)17-10-11-20-19(12-17)24-16(4)25(20)18-8-6-5-7-9-18/h5-12,14-15H,13H2,1-4H3,(H,23,26)	ZTNNFWYALCMNJH-UHFFFAOYSA-N	C22H25N3O3				lincs	LSM-16708;	;formula	C22H25N3O3
chebi:96978				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)N=N2)[C@H](C)CO	InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)8-5-9-31-13-21(28-29-31)16-35-22(17)14-30(3)12-19-6-4-7-20(10-19)24(25,26)27/h4,6-7,10,13,17-18,22,33H,5,8-9,11-12,14-16H2,1-3H3/t17-,18+,22-/m0/s1	KWAFQNIHTBJTFB-SVMVAKDDSA-N	C24H34F3N5O3	497.555		chebi:24995		lincs	LSM-8357;	;formula	C24H34F3N5O3
chebi:116290				[5-(2-furanyl)-3-isoxazolyl]-(4-methyl-1-piperidinyl)methanone		CC1CCN(CC1)C(=O)C2=NOC(=C2)C3=CC=CO3	C14H16N2O3	VCAQFWXLGCCEEJ-UHFFFAOYSA-N	InChI=1S/C14H16N2O3/c1-10-4-6-16(7-5-10)14(17)11-9-13(19-15-11)12-3-2-8-18-12/h2-3,8-10H,4-7H2,1H3	260.289				lincs	LSM-27745;	;formula	C14H16N2O3
chebi:58319				coenzyme M(1-)		ZNEWHQLOPFWXOF-UHFFFAOYSA-M	coenzyme M	2-mercaptoethanesulfonate	141.18900	C2H5O3S2	coenzyme M anion	2-sulfanylethanesulfonate	2-mercaptoethylsulfonate	InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/p-1	[O-]S(=O)(=O)CCS	2-sulfanylethane-1-sulfonate		chebi:33554		metacyc	CoM;	;formula	C2H5O3S2;	;reaxys	3648824
chebi:120159				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]-2-phenylacetamide		CLBFLRMDTNZFIM-OKZBNKHCSA-N	C20H28N2O5	C1C[C@@H]([C@H](O[C@@H]1CC(=O)N2CCOCC2)CO)NC(=O)CC3=CC=CC=C3	InChI=1S/C20H28N2O5/c23-14-18-17(21-19(24)12-15-4-2-1-3-5-15)7-6-16(27-18)13-20(25)22-8-10-26-11-9-22/h1-5,16-18,23H,6-14H2,(H,21,24)/t16-,17-,18+/m0/s1	376.447				lincs	LSM-31602;	;formula	C20H28N2O5
chebi:8362				Prazepam		Prazepam	Clc1ccc2N(CC3CC3)C(=O)CN=C(c3ccccc3)c2c1	MWQCHHACWWAQLJ-UHFFFAOYSA-N	InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2	C19H17ClN2O	324.805				cas	2955-38-6;	;kegg	D00470	C07366;	;formula	C19H17ClN2O
chebi:131320				(6R,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		CC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=NC=C5	C26H25N3O3	LURUAEVVSCDZBN-LSQMVHIFSA-N	427.496	InChI=1S/C26H25N3O3/c1-17-4-2-3-5-21(17)18-6-8-19(9-7-18)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)20-10-12-27-13-11-20/h2-13,22-23,25,30H,14-16H2,1H3/t22-,23-,25-/m0/s1				lincs	LSM-40307;	;formula	C26H25N3O3
chebi:48597				arsenate(2-)		139.92710	AsHO4	hydroxidotrioxidoarsenate(2-)	DJHGAFSJWGLOIV-UHFFFAOYSA-L	hydrogen arsenate	arsenate	[AsO3(OH)](2-)	InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-2	O[As]([O-])([O-])=O	HAsO4(2-)		chebi:22629		gmelin	2292;	;formula	AsHO4;	;metacyc	ARSENATE
chebi:28233		chebi:19335	chebi:899		2,4,6-trihydroxybenzophenone		phenyl(2,4,6-trihydroxyphenyl)methanone	InChI=1S/C13H10O4/c14-9-6-10(15)12(11(16)7-9)13(17)8-4-2-1-3-5-8/h1-7,14-16H	230.21610	2,4,6-Trihydroxybenzophenone	CPEXFJVZFNYXGU-UHFFFAOYSA-N	C13H10O4	Oc1cc(O)c(c(O)c1)C(=O)c1ccccc1		chebi:24677		kegg	C06356;	;formula	C13H10O4;	;cas	3555-86-0;	;reaxys	2054361;	;pmid	19699497	12795704	22390826;	;metacyc	CPD-6881
chebi:127949				LSM-39505		KBGVHZBKJITMSF-SSPLDBJCSA-N	C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21+,22-,23-/m1/s1	473.563		chebi:24995		lincs	LSM-39505;	;formula	C25H35N3O6
chebi:124619				1-cyclohexyl-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		InChI=1S/C29H41N5O4/c1-20-16-34(21(2)19-35)28(36)25-15-24(32-29(37)31-23-7-5-4-6-8-23)9-10-26(25)38-27(20)18-33(3)17-22-11-13-30-14-12-22/h9-15,20-21,23,27,35H,4-8,16-19H2,1-3H3,(H2,31,32,37)/t20-,21-,27+/m0/s1	C29H41N5O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	523.668	YVEASBWYPHDRCF-NOMHHCBYSA-N		chebi:35618		lincs	LSM-36061;	;formula	C29H41N5O4
chebi:114815				(2S,3S,3aR,9bR)-N-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-1-[oxo(3-pyridinyl)methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C1[C@H]2[C@@H]([C@H](N([C@H]2C3=CC=CC(=O)N31)C(=O)C4=CN=CC=C4)C(=O)NCC5=CC=C(C=C5)F)CO	UPOVAPIOUWKYFQ-LBVMUVSTSA-N	C25H23FN4O4	InChI=1S/C25H23FN4O4/c26-17-8-6-15(7-9-17)11-28-24(33)23-19(14-31)18-13-29-20(4-1-5-21(29)32)22(18)30(23)25(34)16-3-2-10-27-12-16/h1-10,12,18-19,22-23,31H,11,13-14H2,(H,28,33)/t18-,19-,22+,23-/m0/s1	462.474		chebi:22475		lincs	LSM-26277;	;formula	C25H23FN4O4
chebi:74548				1-linoleoyl-2-oleoyl-sn-glycero-3-phosphate(2-)		(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl phosphate	696.93410	InChI=1S/C39H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37H,3-10,12,14-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b13-11-,19-17-,20-18-/t37-/m1/s1	1-(9Z,12Z)-octadecadienoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate(2-)	1-(9Z,12Z)-octadecadienoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate	1-C18:2(omega-6)-2-C18:1(omega-9)-phosphatidate	C39H69O8P	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)COP([O-])([O-])=O	FIJDZRJJPLMKEQ-VCAYUJMESA-L		chebi:58608		formula	C39H69O8P
chebi:121669				N-[2-(propan-2-ylamino)-1,3-benzodioxol-2-yl]carbamic acid ethyl ester		266.294	XIZGDDNAFSHZMA-UHFFFAOYSA-N	CCOC(=O)NC1(OC2=CC=CC=C2O1)NC(C)C	InChI=1S/C13H18N2O4/c1-4-17-12(16)15-13(14-9(2)3)18-10-7-5-6-8-11(10)19-13/h5-9,14H,4H2,1-3H3,(H,15,16)	C13H18N2O4				lincs	LSM-33112;	;formula	C13H18N2O4
chebi:131181				(2R)-23-oxotetracosan-2-yl alpha-L-ascaroside		O([C@H]1[C@@H](C[C@H]([C@@H](O1)C)O)O)[C@@H](CCCCCCCCCCCCCCCCCCCCC(C)=O)C	(2R)-23-oxotetracosan-2-yl 3,6-dideoxy-alpha-L-arabino-hexopyranoside	InChI=1S/C30H58O5/c1-25(31)22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-26(2)34-30-29(33)24-28(32)27(3)35-30/h26-30,32-33H,4-24H2,1-3H3/t26-,27+,28-,29-,30-/m1/s1	C30H58O5	498.780	HLVUFIHMCJNYEA-ONBQWJCTSA-N	(23R)-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tetracosan-2-one		chebi:51867		formula	C30H58O5
chebi:132942				quinolinate		quinolinic acid anion	quinolinate anion		chebi:35693		formula	
chebi:5177				Frullanolide		C15H20O2	CC1=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@@]2(C)CCC1	232.319	Frullanolide	InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11,13H,2,4-8H2,1,3H3/t11-,13+,15+/m0/s1	PJPHIAMRKUNVSU-NJZAAPMLSA-N				cas	27579-97-1;	;kegg	C09454;	;knapsack	C00003287;	;formula	C15H20O2
chebi:115636				3-[3-[[(4-chlorophenyl)-oxomethyl]amino]phenyl]-2-propenoic acid		InChI=1S/C16H12ClNO3/c17-13-7-5-12(6-8-13)16(21)18-14-3-1-2-11(10-14)4-9-15(19)20/h1-10H,(H,18,21)(H,19,20)	301.725	WRSQBHLTGLFCSJ-UHFFFAOYSA-N	C1=CC(=CC(=C1)NC(=O)C2=CC=C(C=C2)Cl)C=CC(=O)O	C16H12ClNO3		chebi:22702		lincs	LSM-27093;	;formula	C16H12ClNO3
chebi:74577				1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol		1-acyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho-D-myo-inositol	1-acyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho-D-myo-inositol	C30H48O13PR	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](COC([*])=O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O		chebi:16749		formula	C30H48O13PR
chebi:112319				1-(4-fluorophenyl)-1-cyclopentanecarboxylic acid [2-(2,6-dimethyl-4-morpholinyl)-2-oxoethyl] ester		InChI=1S/C20H26FNO4/c1-14-11-22(12-15(2)26-14)18(23)13-25-19(24)20(9-3-4-10-20)16-5-7-17(21)8-6-16/h5-8,14-15H,3-4,9-13H2,1-2H3	C20H26FNO4	CC1CN(CC(O1)C)C(=O)COC(=O)C2(CCCC2)C3=CC=C(C=C3)F	JJRUHHJHWXKCHL-UHFFFAOYSA-N	363.424				lincs	LSM-23731;	;formula	C20H26FNO4
chebi:19092				1-pyrroline		Delta(1)-pyrroline	3,4-dihydro-2H-pyrrole	ZVJHJDDKYZXRJI-UHFFFAOYSA-N	C1CC=NC1	C4H7N	3,4-Dihydro-2H-pyrrole	1-pyrroline	69.10512	InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2		chebi:23763	chebi:24783		cas	5724-81-2;	;beilstein	103165;	;kegg	C15668;	;gmelin	485825;	;formula	C4H7N
chebi:129805				N-(2-aminophenyl)-4-[[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		718.766	InChI=1S/C38H41F3N6O5/c1-23-19-47(24(2)22-48)36(50)30-18-29(44-37(51)43-28-14-12-27(13-15-28)38(39,40)41)16-17-33(30)52-34(23)21-46(3)20-25-8-10-26(11-9-25)35(49)45-32-7-5-4-6-31(32)42/h4-18,23-24,34,48H,19-22,42H2,1-3H3,(H,45,49)(H2,43,44,51)/t23-,24+,34-/m0/s1	MCPOEXMSULFVHI-KZFQQWRHSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO	C38H41F3N6O5		chebi:22702		lincs	LSM-41356;	;formula	C38H41F3N6O5
chebi:21480				N-[1-(4-O-beta-glucosyl-beta-glucosyl)oxindole-3-acetyl]-L-aspartic acid		N-([1-(4-O-beta-glucosyl1-beta-glucosyl)oxindole-3-acetyl]-L-aspartic acid		chebi:38459		formula	
chebi:528881				(9Z,12Z,15Z)-octadeca-9,12,15-trienoate				chebi:57560		
chebi:8883				robustine		4-methoxyfuro[2,3-b]quinolin-8-ol	COc1c2ccoc2nc2c(O)cccc12	VGVNNMLKTSWBAR-UHFFFAOYSA-N	InChI=1S/C12H9NO3/c1-15-11-7-3-2-4-9(14)10(7)13-12-8(11)5-6-16-12/h2-6,14H,1H3	C12H9NO3	215.20480		chebi:35618	chebi:37407		cas	2255-50-7;	;kegg	C10736;	;knapsack	C00002195;	;formula	C12H9NO3;	;reaxys	1215578
chebi:91366				4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid		HHFBDROWDBDFBR-UHFFFAOYSA-N	C25H15ClF2N4O2	InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)	C1C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)C(=N1)C4=C(C=CC=C4F)F)NC5=CC=C(C=C5)C(=O)O	476.863				lincs	LSM-1066;	;formula	C25H15ClF2N4O2
chebi:26907				tetrahydrofolic acid		tetrahydrofolic acids	tetrahydrofolate	tetrahydrofolates		chebi:37445		formula	
chebi:76069				1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine		1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxytetracosanoyl]sphingosine	C48H93NO12S	QTTLKKFUOJQIRB-JOLIRYOJSA-N	2-hydroxytetracosanoyl sulfatide	(2R)-2-hydroxy-N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}tetracosanamide	2-hydroxytetracosanoylgalactosylceramide sulfate	CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	908.31700	InChI=1S/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/b36-34+/t40-,41+,42+,43+,44-,45+,46-,48+/m0/s1		chebi:18318	chebi:18390		formula	C48H93NO12S
chebi:32106				Romurtide		C43H78N6O13	Romurtide				cas	78113-36-7;	;kegg	D01722;	;formula	C43H78N6O13
chebi:61308				carbonyl dihydrazine		CH6N4O	4-aminosemicarbazide	hydrazide hydrazinecarboxylic acid	hydrazinecarboxamide	diaminourea	carbodihydrazide	cabazide	XEVRDFDBXJMZFG-UHFFFAOYSA-N	carbonodihydrazide	NNC(=O)NN	InChI=1S/CH6N4O/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)	carbohydrazide	Carbonohydrazid	carbonohydrazide	N,N'-diaminourea	1,3-diaminourea	carbonic dihydrazide	N-aminohydrazinecarboxamide	carbazide	carbonylbis-hydrazine	90.08450	hydrazinecarbohydrazide	N-aminohydrazine carboxamide		chebi:35363		cas	497-18-7;	;reaxys	1747069;	;formula	CH6N4O
chebi:66552				largamide G		C60H82BrN9O18	[H][C@]12CC[C@@H](O)N(C1=O)[C@@]([H])([C@H](C)O)C(=O)N(C)[C@@H](Cc1ccc(O)c(Br)c1)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCc1ccc(O)cc1)NC(=O)[C@H](O)CO)C(C)C)C(=O)N[C@@H](CCc1ccc(O)cc1)C(=O)N2	N-[(2R)-2,3-dihydroxypropanoyl]-5-(4-hydroxyphenyl)-L-norvalyl-L-alanyl-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-(3-bromo-4-hydroxybenzyl)-21-hydroxy-2-[(1S)-1-hydroxyethyl]-4,11-dimethyl-15-[2-(4-hydroxyphenyl)ethyl]-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]-L-valinamide	1297.24700	InChI=1S/C60H82BrN9O18/c1-29(2)47(66-51(78)31(5)62-52(79)40(63-55(82)45(76)28-71)11-9-10-34-12-18-37(73)19-13-34)56(83)68-49-33(7)88-60(87)48(30(3)4)67-54(81)43(27-36-17-24-44(75)39(61)26-36)69(8)59(86)50(32(6)72)70-46(77)25-23-42(58(70)85)65-53(80)41(64-57(49)84)22-16-35-14-20-38(74)21-15-35/h12-15,17-21,24,26,29-33,40-43,45-50,71-77H,9-11,16,22-23,25,27-28H2,1-8H3,(H,62,79)(H,63,82)(H,64,84)(H,65,80)(H,66,78)(H,67,81)(H,68,83)/t31-,32-,33+,40-,41-,42-,43-,45+,46+,47-,48-,49-,50-/m0/s1	TUWXFKMBPYEGHC-BYVKOCPSSA-N		chebi:35213		reaxys	10643043;	;formula	C60H82BrN9O18;	;pmid	16930043
chebi:6823				Methdilazine		InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3	C18H20N2S	HTMIBDQKFHUPSX-UHFFFAOYSA-N	296.432	CN1CCC(CN2c3ccccc3Sc3ccccc23)C1	Methdilazine				cas	1982-37-2;	;kegg	D04979	C07175;	;formula	C18H20N2S
chebi:77906				minocycline zwitterion		CN(C)c1ccc(O)c2C(=O)C3=C(O)[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C4=O	(1S,4aS,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-1-(dimethylazaniumyl)-4a,5,7-trihydroxy-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate	457.47640	minocycline	DYKFCLLONBREIL-KVUCHLLUSA-N	InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1	C23H27N3O7				formula	C23H27N3O7
chebi:101388				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[oxo(2-pyrazinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenyl-1-piperazinyl)ethanone		495.572	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=NC=CN=C3)O)O[C@H]1CC(=O)N4CCN(CC4)C5=CC=CC=C5	C26H33N5O5	LCHNJAZNAXXEPD-KOVSNXQUSA-N	InChI=1S/C26H33N5O5/c32-20-16-31(26(34)22-15-27-8-9-28-22)23-7-6-21(36-24(23)18-35-17-20)14-25(33)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-5,8-9,15,20-21,23-24,32H,6-7,10-14,16-18H2/t20-,21-,23-,24+/m1/s1				lincs	LSM-12751;	;formula	C26H33N5O5
chebi:112750				N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-methoxyphenyl)-2-propen-1-imine		InChI=1S/C14H16N4O/c1-11-16-17-12(2)18(11)15-10-6-8-13-7-4-5-9-14(13)19-3/h4-10H,1-3H3	C14H16N4O	CC1=NN=C(N1N=CC=CC2=CC=CC=C2OC)C	256.304	LXQFYNXTJMCJFF-UHFFFAOYSA-N		chebi:51683		lincs	LSM-24160;	;formula	C14H16N4O
chebi:30712				molybdenum tetrafluoride		MoF4	[MoF4]	F[Mo](F)(F)F	LNDHQUDDOUZKQV-UHFFFAOYSA-J	171.93361	molybdenum(IV) fluoride	molybdenum(4+) fluoride	molybdenum tetrafluoride	F4Mo	InChI=1S/4FH.Mo/h4*1H;/q;;;;+4/p-4				cas	23412-45-5;	;gmelin	2153;	;molbase	417;	;formula	F4Mo
chebi:55475				6-aminopenicilloyl-butylamine		6-aminopenicilloyl butylamine	FJEOKGAUBIDOBJ-KHQFGBGNSA-N	6APA-BA	InChI=1S/C12H23N3O3S/c1-4-5-6-14-9(16)7(13)10-15-8(11(17)18)12(2,3)19-10/h7-8,10,15H,4-6,13H2,1-3H3,(H,14,16)(H,17,18)/t7-,8+,10-/m1/s1	[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](N)C(=O)NCCCC	289.39400	C12H23N3O3S	(2R,4S)-2-[(1R)-1-amino-2-(butylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid	6APA-butylamine		chebi:29347	chebi:48875		pmid	7716788;	;formula	C12H23N3O3S
chebi:118896				1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]-3-(2-methoxyphenyl)urea		InChI=1S/C23H28N6O4/c1-32-21-7-3-2-6-18(21)25-23(31)26-19-9-8-17(33-22(19)15-30)10-12-29-14-20(27-28-29)16-5-4-11-24-13-16/h2-7,11,13-14,17,19,22,30H,8-10,12,15H2,1H3,(H2,25,26,31)/t17-,19+,22-/m1/s1	IYNBDOOKZCJAQL-ZWCUEREDSA-N	452.507	COC1=CC=CC=C1NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCN3C=C(N=N3)C4=CN=CC=C4	C23H28N6O4				lincs	LSM-30345;	;formula	C23H28N6O4
chebi:60845				(2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion		InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6+/m0/s1	XBTXTLKLSHACSS-NTSWFWBYSA-N	[NH3+][C@H]1[C@@H](O)C=CC=C1C([O-])=O	(5S,6R)-6-ammonio-5-hydroxycyclohexa-1,3-diene-1-carboxylate	155.15130	(2R,3S)-2,3-dihydro-3-hydroxyanthranilate	(2R,3S)-2-amino-2,3-dihydro-3-hydroxybenzoic acid zwitterion	C7H9NO3		chebi:60847		formula	C7H9NO3
chebi:105692				N-[[2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-octahydro-1H-4,7-epoxyisoindol-4-yl]methyl]benzenesulfonamide		444.890	YGAKRXYRDKCSCD-UHFFFAOYSA-N	C21H17ClN2O5S	C1=CC=C(C=C1)S(=O)(=O)NCC23C=CC(O2)C4C3C(=O)N(C4=O)C5=CC=C(C=C5)Cl	InChI=1S/C21H17ClN2O5S/c22-13-6-8-14(9-7-13)24-19(25)17-16-10-11-21(29-16,18(17)20(24)26)12-23-30(27,28)15-4-2-1-3-5-15/h1-11,16-18,23H,12H2				lincs	LSM-17054;	;formula	C21H17ClN2O5S
chebi:3721				cisatracurium besylate		(1R,1'R,2R,2'R)-atracurium besylate	(1R-cis,1'R-cis)-atracurium besylate	InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/t42-,43-,54-,55-;;/m1../s1	cisatracurium dibenzenesulfonate	XXZSQOVSEBAPGS-DONVQRBFSA-L	(1R,1'R,2R,2'R)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] bisbenzenesulfonate	1243.47900	cisatracurium besilate	[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC	(1R-cis,1'R-cis)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] bisbenzenesulfonate	C65H82N2O18S2		chebi:2915		cas	96946-42-8;	;drugbank	DB00565;	;kegg	D00759;	;formula	C65H82N2O18S2;	;patent	WO9200965
chebi:94991				3-(3,3-dimethylcyclobutyl)-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine		C27H25N5	RGLPLEBXLNEXKU-UHFFFAOYSA-N	CC1(CC(C1)C2=NC(=C3N2C=CN=C3N)C4=CC5=C(C=C4)C=CC(=N5)C6=CC=CC=C6)C	419.522	InChI=1S/C27H25N5/c1-27(2)15-20(16-27)26-31-23(24-25(28)29-12-13-32(24)26)19-9-8-18-10-11-21(30-22(18)14-19)17-6-4-3-5-7-17/h3-14,20H,15-16H2,1-2H3,(H2,28,29)				lincs	LSM-6215;	;formula	C27H25N5
chebi:115486				N-[(4-methoxyphenyl)methyl]-2-(phenylmethyl)-4-thiazolecarboxamide		C19H18N2O2S	338.425	NJKXKQBBRSNLTF-UHFFFAOYSA-N	COC1=CC=C(C=C1)CNC(=O)C2=CSC(=N2)CC3=CC=CC=C3	InChI=1S/C19H18N2O2S/c1-23-16-9-7-15(8-10-16)12-20-19(22)17-13-24-18(21-17)11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,20,22)				lincs	LSM-26943;	;formula	C19H18N2O2S
chebi:67445				ananolignan H		(5R,6S,7R,8R)-5-acetoxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl 2-methylpropanoate	InChI=1S/C29H36O10/c1-13(2)29(31)39-24-15(4)14(3)23(38-16(5)30)17-10-19(32-6)25(33-7)27(34-8)21(17)22-18(24)11-20-26(28(22)35-9)37-12-36-20/h10-11,13-15,23-24H,12H2,1-9H3/t14-,15+,23+,24+/m0/s1	BYWYHNJXDVXTHJ-ZSXZNSMSSA-N	C29H36O10	COc1cc2[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](OC(=O)C(C)C)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC	544.59010		chebi:35618	chebi:47622		pmid	21381710;	;formula	C29H36O10;	;reaxys	21534262
chebi:46790		chebi:19677	chebi:44217		2-methoxyethanol		HOCH2CH2OCH3	methyl oxitol	Methyl cellosolve	3-oxa-1-butanol	XNWFRZJHXBZDAG-UHFFFAOYSA-N	2-methoxyethanol	monomethyl ethylene glycol ether	1-hydroxy-2-methoxyethane	2-hydroxyethyl methyl ether	beta-methoxyethanol	2-METHOXYETHANOL	76.09442	COCCO	InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3	C3H8O2	2-methoxy-1-ethanol		chebi:46789		wikipedia	2-Methoxyethanol;	;beilstein	1731074;	;pdbechem	MXE;	;gmelin	81877;	;formula	76.09442	C3H8O2;	;cas	109-86-4;	;drugbank	DB02806;	;reaxys	1731074;	;metacyc	2-METHOXYETHANOL;	;pmid	11354470	24399739
chebi:945				2,6-dichloroindophenol		2,6-dichloro-4-[(4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one	268.09492	2,6-Dichloroindophenol	CCBICDLNWJRFPO-UHFFFAOYSA-N	InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,16H	2,6-Dichloro-N-4-hydroxyphenyl-p-benzoquinone monoimine	Oc1ccc(cc1)N=C1C=C(Cl)C(=O)C(Cl)=C1	DCIP	2,6-Dichlorophenolindophenol	C12H7Cl2NO2		chebi:50193		wikipedia	Dichlorophenolindophenol;	;kegg	C00102;	;formula	C12H7Cl2NO2;	;cas	956-48-9;	;reaxys	2216603;	;metacyc	DCPIP
chebi:797				19-Hydroxytabersonine		352.428	C21H24N2O3	InChI=1S/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-8,13,19,22,24H,9-12H2,1-2H3/t13?,19-,20-,21-/m0/s1	XDGRXQNYJMQLPU-VFZBCNBRSA-N	COC(=O)C1=C2Nc3ccccc3[C@@]22CCN3CC=C[C@](C1)(C(C)O)[C@@H]23	19-Hydroxytabersonine				kegg	C11642;	;knapsack	C00024501;	;formula	C21H24N2O3
chebi:3555				Cerbertin		C32H44O11	InChI=1S/C32H44O11/c1-15-24(36)26(38-4)27(41-16(2)34)29(40-15)42-19-7-9-31(14-33)18(12-19)5-6-21-23(31)25-28(43-25)30(3)20(8-10-32(21,30)37)17-11-22(35)39-13-17/h11,14-15,18-21,23-29,36-37H,5-10,12-13H2,1-4H3/t15-,18+,19-,20+,21+,23+,24-,25-,26+,27-,28-,29-,30-,31+,32-/m0/s1	Cerbertin	604.686	NIVUJUXAQJVVHT-SXAYMNBUSA-N	CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3[C@@H]3O[C@@H]3[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H]1OC(C)=O		chebi:38092		cas	7227-00-1;	;kegg	C08857;	;knapsack	C00003611;	;formula	C32H44O11
chebi:6645				magnoshinin		InChI=1S/C24H30O6/c1-13-9-15-18(26-4)12-21(29-7)24(30-8)23(15)22(14(13)2)16-10-19(27-5)20(28-6)11-17(16)25-3/h9-12,14,22H,1-8H3/t14-,22-/m0/s1	414.49140	COc1cc(OC)c(cc1OC)[C@@H]1[C@@H](C)C(C)=Cc2c(OC)cc(OC)c(OC)c12	MWJAXRZVJODRGN-FPTDNZKUSA-N	(1S,2R)-5,7,8-trimethoxy-2,3-dimethyl-1-(2,4,5-trimethoxyphenyl)-1,2-dihydronaphthalene	C24H30O6		chebi:51683		kegg	C10658;	;formula	C24H30O6;	;cas	86702-02-5;	;reaxys	4592047;	;knapsack	C00000725;	;pmid	9716260	17340515	1460807	8913501	1713572	1712537
chebi:75266				1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		1-stearoyl-2-arachidonoyl-sn-phosphatidylglycerol(1-)	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)	C44H78O10P	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)	798.05790	(2S)-2,3-dihydroxypropyl (2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propyl phosphate	GGSONEYZZWVXFY-QPQYMHNXSA-M	1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,41-42,45-46H,3-10,12,14-16,18,20-21,23,25-27,29,31-40H2,1-2H3,(H,49,50)/p-1/b13-11-,19-17-,24-22-,30-28-/t41-,42+/m0/s1		chebi:64716		formula	C44H78O10P
chebi:95831				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(3-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		459.583	InChI=1S/C24H37N5O4/c1-18-13-28(19(2)16-30)24(31)9-6-10-29-21(12-25-26-29)17-33-23(18)15-27(3)14-20-7-5-8-22(11-20)32-4/h5,7-8,11-12,18-19,23,30H,6,9-10,13-17H2,1-4H3/t18-,19-,23+/m1/s1	C24H37N5O4	GEARZFJDEYGDIT-PWHSHALESA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=CC=C3)OC)[C@H](C)CO		chebi:24995		lincs	LSM-7210;	;formula	C24H37N5O4
chebi:98756				LSM-10135		C1CCC(C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CC=CC=C5F)[C@H]2N3C(=O)CC6CC6)CO	493.571	C28H32FN3O4	InChI=1S/C28H32FN3O4/c29-21-8-4-3-7-18(21)19-11-12-22-26-25(27(35)30-17-5-1-2-6-17)20(15-33)23(14-31(22)28(19)36)32(26)24(34)13-16-9-10-16/h3-4,7-8,11-12,16-17,20,23,25-26,33H,1-2,5-6,9-10,13-15H2,(H,30,35)/t20-,23-,25+,26+/m0/s1	ISISPWKPTDWXNP-XOEVLYMDSA-N				lincs	LSM-10135;	;formula	C28H32FN3O4
chebi:113575				1-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	541.683	InChI=1S/C29H43N5O5/c1-18-14-34(19(2)17-35)28(36)24-13-23(30-29(37)31-27-20(3)32-39-21(27)4)11-12-25(24)38-26(18)16-33(5)15-22-9-7-6-8-10-22/h11-13,18-19,22,26,35H,6-10,14-17H2,1-5H3,(H2,30,31,37)/t18-,19+,26+/m1/s1	C29H43N5O5	GCOOUUHDYUHFBZ-MVYHEMRASA-N		chebi:35618		lincs	LSM-25007;	;formula	C29H43N5O5
chebi:66400				monotesone A		5,7,3'-trihydroxy-4'-O-prenylflavanone	C20H20O6	UIFXCAYUHZVWHR-SFHVURJKSA-N	CC(C)=CCOc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1	(2S)-2,3-dihydro-5,7-dihydroxy-2-[3-hydroxy-4-[(3-methylbut-2-enyl)oxy]phenyl]-4H-1-benzopyran-4-one	InChI=1S/C20H20O6/c1-11(2)5-6-25-17-4-3-12(7-14(17)22)18-10-16(24)20-15(23)8-13(21)9-19(20)26-18/h3-5,7-9,18,21-23H,6,10H2,1-2H3/t18-/m0/s1	(2S)-5,7-dihydroxy-2-{3-hydroxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2,3-dihydro-4H-chromen-4-one	356.36920		chebi:48024	chebi:38739		lipid_maps_instance	LMPK12140406;	;pmid	17518107	18404558;	;formula	C20H20O6;	;reaxys	8011731
chebi:45713		chebi:45712	chebi:36000		trans-resveratrol		(E)-5-(2-(4-hydroxyphenyl)ethenyl)-1,3-benzenediol	C14H12O3	5-[(1E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol	(E)-resveratrol	Oc1ccc(cc1)\\C=C\\c1cc(O)cc(O)c1	InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+	RESVERATROL	trans-resveratrol	Resveratrol	LUKBXSAWLPMMSZ-OWOJBTEDSA-N	5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol	3,4',5-trihydroxystilbene	228.24328	3,4',5-stilbenetriol	3,5,4'-trihydroxystilbene	3,4',5-trihydroxy-trans-stilbene		chebi:27881		wikipedia	Resveratrol;	;pdbechem	STL;	;kegg	C03582;	;formula	228.24328	C14H12O3;	;lipid_maps_instance	LMPK13090005;	;cas	501-36-0;	;metacyc	CPD-83;	;knapsack	C00002903;	;reaxys	1912434;	;beilstein	1912434;	;hmdb	HMDB03747;	;drugbank	DB02709;	;pmid	25724133	18616940	11414688	25762527	18261608	25937213	25308653	11408943	25684680	25841977	25814186	25643926	19046449	24345046	25172731	18789672	19084917	25704710	15492766	25624257	24467639
chebi:96296				N-[[(4S,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C27H41N3O5S/c1-20-17-30(21(2)19-31)36(33,34)26-14-13-22(10-9-15-28(3)4)16-24(26)35-25(20)18-29(5)27(32)23-11-7-6-8-12-23/h13-14,16,20-21,23,25,31H,6-8,11-12,15,17-19H2,1-5H3/t20-,21+,25-/m0/s1	519.699	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)C(=O)C3CCCCC3)[C@H](C)CO	UDLZIJJYMLYVSF-BKSPAHHJSA-N	C27H41N3O5S		chebi:35618		lincs	LSM-7675;	;formula	C27H41N3O5S
chebi:87149				N-[(Z)-11-methyldodec-2-enoyl]piperidine		N-(cis-11-methyldodec-2-enoyl)piperidine	C18H33NO	279.461	N-[(2Z)-11-methyldodec-2-enoyl]piperidine	KPEBWQGRAPDCOD-UVTDQMKNSA-N	(2Z)-11-methyl-1-(piperidin-1-yl)dodec-2-en-1-one	JM080	cis-11-methyl-1-(piperidin-1-yl)dodec-2-en-1-one	(Z)-11-methyl-1-(piperidin-1-yl)dodec-2-en-1-one	InChI=1S/C18H33NO/c1-17(2)13-9-6-4-3-5-7-10-14-18(20)19-15-11-8-12-16-19/h10,14,17H,3-9,11-13,15-16H2,1-2H3/b14-10-	CC(CCCCCCC/C=C\\C(=O)N1CCCCC1)C		chebi:51751	chebi:29348		formula	C18H33NO
chebi:66687				mediomycin A		RDEZRSOXSQHNOU-SMVKTZMVSA-N	(2E,4E,6E,10E,13S,14S,15R,16E,18E,20E,22E,24E,26E,33R,35S,36E,39S,41R,43S,44E,47R,49S,50E,53R,55S)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid	CC(\\C=C\\CC\\C=C\\C=C\\C=C(/C)C(O)=O)[C@H](O)[C@@H](C)[C@H](O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\CC(OS(O)(=O)=O)C(C)C(=O)C[C@H](O)C[C@H](O)\\C=C\\C[C@H](O)C[C@@H](O)C[C@H](O)\\C=C\\C[C@@H](O)C[C@H](O)\\C=C\\C[C@@H](O)C[C@@H](O)CCCN	1176.49400	C62H97NO18S	InChI=1S/C62H97NO18S/c1-45(27-19-15-11-10-12-16-20-28-46(2)62(76)77)61(75)48(4)58(73)36-21-17-13-8-6-5-7-9-14-18-22-37-60(81-82(78,79)80)47(3)59(74)44-57(72)43-54(69)34-25-33-53(68)42-56(71)41-52(67)32-24-31-50(65)39-49(64)29-23-30-51(66)40-55(70)35-26-38-63/h5-10,12-14,16-25,27-29,32,34,36,45,47-58,60-61,64-73,75H,11,15,26,30-31,33,35,37-44,63H2,1-4H3,(H,76,77)(H,78,79,80)/b7-5+,8-6+,12-10+,14-9+,17-13+,20-16+,22-18+,27-19+,29-23+,32-24+,34-25+,36-21+,46-28+/t45?,47?,48-,49+,50+,51+,52+,53-,54+,55-,56-,57+,58+,60?,61-/m0/s1		chebi:25704	chebi:33709		pmid	17315962;	;formula	C62H97NO18S;	;reaxys	11058770
chebi:71135				N-pentacosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		C48H95NO9	830.26920	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	1-O-beta-D-glucosyl-4-hydroxy-15-methyl-N-pentacosanoylhexadecasphinganine	InChI=1S/C48H95NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-43(52)49-40(38-57-48-47(56)46(55)45(54)42(37-50)58-48)44(53)41(51)35-32-29-26-24-23-25-28-31-34-39(2)3/h39-42,44-48,50-51,53-56H,4-38H2,1-3H3,(H,49,52)/t40-,41+,42+,44-,45+,46-,47+,48+/m0/s1	XLLSVCIMLLUNKQ-CCPUTPORSA-N		chebi:70814		formula	C48H95NO9
chebi:117764				4-chloro-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		582.154	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CNC	WPSSTONNMATWEF-CVWKGPCHSA-N	C28H40ClN3O6S	InChI=1S/C28H40ClN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20-,21-,27+/m1/s1		chebi:24995		lincs	LSM-29213;	;formula	C28H40ClN3O6S
chebi:132271				(2E,5Z)-octadienoyl-CoA		UAKGSVLISZWLCH-SCNZGMGCSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(2E,5Z)-octa-2,5-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}	(2E,5Z)-octadienoyl-coenzyme A	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/C/C=C\\CC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	889.701	InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h5-6,8-9,16-18,22-24,28,39-40H,4,7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b6-5-,9-8+/t18-,22-,23-,24+,28-/m1/s1	C29H46N7O17P3S		chebi:61907	chebi:51006		pmid	11781327;	;formula	C29H46N7O17P3S
chebi:55444				2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid		THYAZ	C7H13NO2S	CC1NC(C(O)=O)C(C)(C)S1	InChI=1S/C7H13NO2S/c1-4-8-5(6(9)10)7(2,3)11-4/h4-5,8H,1-3H3,(H,9,10)	trimethylthiazolidin-4-carboxylic acid	2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid	thyazolidine	trimethylthiazolidin-4-carboxilic acid	MQQSPQRNCBFBSG-UHFFFAOYSA-N	175.24900	THZ		chebi:25384		beilstein	124512;	;cas	18455-58-8;	;reaxys	124512;	;formula	C7H13NO2S;	;pmid	7589115	7544181	9130572	364061
chebi:114383				3-amino-N2-(2,3-dichlorophenyl)-5-(2-methoxyphenyl)imino-2H-thiophene-2,4-dicarboxamide		GPUYHCTUKJHHNH-UHFFFAOYSA-N	C19H16Cl2N4O3S	451.328	COC1=CC=CC=C1N=C2C(=C(C(S2)C(=O)NC3=C(C(=CC=C3)Cl)Cl)N)C(=O)N	InChI=1S/C19H16Cl2N4O3S/c1-28-12-8-3-2-6-10(12)25-19-13(17(23)26)15(22)16(29-19)18(27)24-11-7-4-5-9(20)14(11)21/h2-8,16H,22H2,1H3,(H2,23,26)(H,24,27)				lincs	LSM-25843;	;formula	C19H16Cl2N4O3S
chebi:97742				1-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-3-(3-methoxyphenyl)urea		COC1=CC=CC(=C1)NC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)N3CCCCC3	InChI=1S/C21H31N3O5/c1-28-16-7-5-6-15(12-16)22-21(27)23-18-9-8-17(29-19(18)14-25)13-20(26)24-10-3-2-4-11-24/h5-7,12,17-19,25H,2-4,8-11,13-14H2,1H3,(H2,22,23,27)/t17-,18-,19-/m1/s1	LPRUTVLBIHKZIS-GUDVDZBRSA-N	C21H31N3O5	405.489				lincs	LSM-9121;	;formula	C21H31N3O5
chebi:84912				dapdiamide E zwitterion		CC(C)[C@H](NC(=O)[C@H](C[NH3+])NC(=O)[C@@H]1O[C@H]1C(N)=O)C([O-])=O	316.31040	dapdiamide E	3-[[[(2R*,3R*)-3-carboxyoxiran-2-yl]carbonyl]amino]-L-alanyl-L-valine	C12H20N4O6	(2S)-2-({3-azaniumyl-N-[(2R*,3R*)-3-carbamoyloxirane-2-carbonyl]-L-alanyl}amino)-3-methylbutanoate	BQMJFERCSPVSGR-RULNZFCNSA-N	InChI=1S/C12H20N4O6/c1-4(2)6(12(20)21)16-10(18)5(3-13)15-11(19)8-7(22-8)9(14)17/h4-8H,3,13H2,1-2H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/t5-,6-,7+,8+/m0/s1		chebi:60466		pmid	19807062	20041689;	;formula	C12H20N4O6
chebi:118263				N-[(2S,3S,6S)-6-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1,3-benzodioxole-5-carboxamide		450.485	C25H26N2O6	C1C(CC2=CC=CC=C21)NC(=O)C[C@H]3C=C[C@@H]([C@H](O3)CO)NC(=O)C4=CC5=C(C=C4)OCO5	InChI=1S/C25H26N2O6/c28-13-23-20(27-25(30)17-5-8-21-22(11-17)32-14-31-21)7-6-19(33-23)12-24(29)26-18-9-15-3-1-2-4-16(15)10-18/h1-8,11,18-20,23,28H,9-10,12-14H2,(H,26,29)(H,27,30)/t19-,20+,23-/m1/s1	MSTFBRZSUKBDPT-ZRCGQRJVSA-N				lincs	LSM-29712;	;formula	C25H26N2O6
chebi:9441				Tenulin		306.354	CNIULSUYTFOEHN-MEBIVNBJSA-N	InChI=1S/C17H22O5/c1-8-7-10-12-13(15(2)9(8)5-6-11(15)18)22-17(4,20)16(12,3)14(19)21-10/h5-6,8-10,12-13,20H,7H2,1-4H3/t8-,9+,10+,12-,13-,15+,16+,17?/m1/s1	Tenulin	C17H22O5	C[C@@H]1C[C@@H]2OC(=O)[C@]3(C)[C@H]2[C@@H](OC3(C)O)[C@@]2(C)[C@H]1C=CC2=O		chebi:37667		cas	19202-92-7;	;kegg	C09557;	;knapsack	C00003372;	;formula	C17H22O5
chebi:128159				(5R,8R)-8-methyl-5-(phenylmethyl)-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		InChI=1S/C17H22N4O2/c1-13-7-8-16-10-18-20-21(16)12-23-11-15(19-17(13)22)9-14-5-3-2-4-6-14/h2-6,10,13,15H,7-9,11-12H2,1H3,(H,19,22)/t13-,15-/m1/s1	C17H22N4O2	314.383	C[C@@H]1CCC2=CN=NN2COC[C@H](NC1=O)CC3=CC=CC=C3	VNUHLJCCCHJURR-UKRRQHHQSA-N				lincs	LSM-39714;	;formula	C17H22N4O2
chebi:106694				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C	477.598	C19H31N3O7S2	InChI=1S/C19H31N3O7S2/c1-13-10-22(31(6,26)27)14(2)12-29-17-8-7-15(20-30(5,24)25)9-16(17)19(23)21(3)11-18(13)28-4/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14+,18+/m1/s1	JGILLHKCGZDGGM-GLJUWKHASA-N		chebi:24995		lincs	LSM-18052;	;formula	C19H31N3O7S2
chebi:86212				1-octadecanoyl-2-tetracosanoyl-sn-glycero-3-phosphocholine		1-Stearoyl-2-lignoceroyl-sn-glycero-3-phosphocholine	InChI=1S/C50H100NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3/t48-/m1/s1	GPCho(18:0/24:0)	JAGKNQMHXVLJKL-QSCHNALKSA-N	PC(18:0/24:0)	C50H100NO8P	Phosphatidylcholine(18:0/24:0)	874.30470	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	(2R)-3-(octadecanoyloxy)-2-(tetracosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:66971		hmdb	HMDB08058;	;formula	C50H100NO8P;	;lipid_maps_instance	LMGP01010825
chebi:90738				glycyl-L-tryptophan 2-naphthylamide		OCFNAQIEUDCHBL-NRFANRHFSA-N	C23H22N4O2	Gly-L-Trp 2-naphthylamide	InChI=1S/C23H22N4O2/c24-13-22(28)27-21(12-17-14-25-20-8-4-3-7-19(17)20)23(29)26-18-10-9-15-5-1-2-6-16(15)11-18/h1-11,14,21,25H,12-13,24H2,(H,26,29)(H,27,28)/t21-/m0/s1	glycyl-N-naphthalen-2-yl-L-tryptophanamide	glycyltryptophan 2-naphthylamide	Gly-Trp 2-naphthylamide	386.447	C(=O)(CN)N[C@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)CC3=CNC4=C3C=CC=C4		chebi:46761	chebi:88330		formula	C23H22N4O2
chebi:117991				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		C1COCCC1C(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	YALXHXGZPIMCNA-TZRRMPRUSA-N	C26H30N2O5	450.528	InChI=1S/C26H30N2O5/c29-17-24-23(28-26(31)20-12-14-32-15-13-20)11-10-22(33-24)16-25(30)27-21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-11,20,22-24,29H,12-17H2,(H,27,30)(H,28,31)/t22-,23+,24-/m1/s1				lincs	LSM-29440;	;formula	C26H30N2O5
chebi:88548				DG(18:1(11Z)/20:4(8Z,11Z,14Z,17Z)/0:0)		SISOTSHTWKLHSX-TZVDTISPSA-N	DG(38:5)	1-Vaccenoyl-2-eicsoic acid	1-Vaccenoyl-2-eicsoatetraenoyl-sn-glycerol	DAG(38:5)	642.993	(2S)-1-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	DAG(18:1n7/20:4n3)	DG(18:1w7/20:4w3)	Diacylglycerol(18:1w7/20:4w3)	Diacylglycerol	Diglyceride	DG(18:1n7/20:4n3)	Diacylglycerol(18:1/20:4)	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,22,24,39,42H,3-4,6,8-10,12,15,18,20-21,23,25-38H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,24-22-/t39-/m0/s1	Diacylglycerol(38:5)	1-Vaccenoyl-2-eicsoate	C41H70O5	DG(18:1/20:4)	DAG(18:1w7/20:4w3)	Diacylglycerol(18:1n7/20:4n3)	DAG(18:1/20:4)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O		chebi:18035		hmdb	HMDB07200;	;pmid	20671299;	;formula	C41H70O5
chebi:84057				trapoxin A		Cyclo((S)-gamma-oxo-L-alpha-aminooxiraneoctanoyl-L-phenylalanyl-L-phenylalanyl-D-2-piperidinecarbonyl)	InChI=1S/C34H42N4O6/c39-29(30-22-44-30)18-9-3-8-16-25-31(40)36-26(20-23-12-4-1-5-13-23)32(41)37-27(21-24-14-6-2-7-15-24)34(43)38-19-11-10-17-28(38)33(42)35-25/h1-2,4-7,12-15,25-28,30H,3,8-11,16-22H2,(H,35,42)(H,36,40)(H,37,41)/t25-,26-,27-,28+,30-/m0/s1	GXVXXETYXSPSOA-UFEOFEBPSA-N	C34H42N4O6	602.72050	RF 1023A	Cyclo((S)-phenylalanyl-(S)-phenylalanyl-(R)-pipecolinyl-(2S,9S)-2-amino-8-oxo-9,10-epoxydecanoyl)	O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H]1CO1	(3S,6S,9S,15aR)-6,9-dibenzyl-3-{6-[(2S)-oxiran-2-yl]-6-oxohexyl}octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone		chebi:32955	chebi:24613	chebi:17087		cas	133155-89-2;	;reaxys	8817133;	;knapsack	C00017061;	;formula	C34H42N4O6;	;pmid	1930826	2276972
chebi:115169				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		468.546	C25H32N4O5	AMWULHWHNZGRQW-SEPYTNNBSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3	InChI=1S/C25H32N4O5/c1-16-13-29(25(32)21-8-6-7-11-26-21)17(2)15-34-22-10-9-19(27-18(3)30)12-20(22)24(31)28(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17-,23-/m1/s1		chebi:24995		lincs	LSM-26629;	;formula	C25H32N4O5
chebi:104941				3-[(3aR,6aS)-6'-chloro-5-(4-chlorophenyl)-7'-methyl-2',4,6-trioxo-1-spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]yl]propanamide		C23H20Cl2N4O4	CGJBTXKHANZNPI-IBBBCHJRSA-N	InChI=1S/C23H20Cl2N4O4/c1-10-14(25)7-6-13-19(10)27-22(33)23(13)18-17(15(28-23)8-9-16(26)30)20(31)29(21(18)32)12-4-2-11(24)3-5-12/h2-7,15,17-18,28H,8-9H2,1H3,(H2,26,30)(H,27,33)/t15?,17-,18+,23?/m1/s1	487.336	CC1=C(C=CC2=C1NC(=O)C23[C@H]4[C@@H](C(N3)CCC(=O)N)C(=O)N(C4=O)C5=CC=C(C=C5)Cl)Cl		chebi:22475		lincs	LSM-16304;	;formula	C23H20Cl2N4O4
chebi:73173		chebi:34376		2,4-DB		gamma-(2,4-dichlorophenoxy)butyric acid	YIVXMZJTEQBPQO-UHFFFAOYSA-N	InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)	gamma-(2,4-dichlorophenoxy)-butanoic acid	249.09100	gamma-(2,4-dichlorophenoxy)-butyric acid	gamma-(2,4-dichlorophenoxy)butanoic acid	Butyrac	OC(=O)CCCOc1ccc(Cl)cc1Cl	4-(2,4-Dichlorophenoxy)butyric acid	4-(2,4-DB)	2,4-D butyric acid	Butoxone	C10H10Cl2O3	Legumex	4-(2,4-dichlorophenoxy)butanoic acid	Embutox		chebi:35618	chebi:25384		cas	94-82-6;	;patent	GB804565	GB883255;	;kegg	C14404;	;reaxys	1976809;	;formula	C10H10Cl2O3
chebi:60465				alpha-L-galactose 1-phosphate		InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m0/s1	1-O-phosphono-alpha-L-galactopyranose	260.13580	OC[C@@H]1O[C@@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O	HXXFSFRBOHSIMQ-KGJVWPDLSA-N	C6H13O9P	alpha-L-galactopyranose 1-(dihydrogen phosphate)		chebi:53025		beilstein	8216816;	;formula	C6H13O9P
chebi:106351				N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide		WRXISDPBFZAALF-CKFHNAJUSA-N	InChI=1S/C22H25BrFN3O4/c1-13-10-27(14(2)12-28)22(30)18-8-16(23)9-25-20(18)31-19(13)11-26(3)21(29)15-4-6-17(24)7-5-15/h4-9,13-14,19,28H,10-12H2,1-3H3/t13-,14-,19+/m0/s1	494.354	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@@H](C)CO	C22H25BrFN3O4				lincs	LSM-17711;	;formula	C22H25BrFN3O4
chebi:16701		chebi:25603	chebi:7650	chebi:14674		nucleoside 5'-phosphate		196.09510	C5H9O6PR2	O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP(O)(O)=O	Nucleoside 5'-phosphate	nucleoside 5'-phosphates		chebi:29075		kegg	C01117;	;formula	C5H9O6PR2
chebi:88519				PS(20:3(8Z,11Z,14Z)/18:1(9Z))		(2S)-2-amino-3-({hydroxy[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propanoic acid	Phosphatidylserine(20:3n6/18:1n9)	InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,40-41H,3-10,12,14-16,20,24-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,19-17-,21-18-,23-22-/t40-,41+/m1/s1	Phosphatidylserine(20:3/18:1)	PSer(20:3n6/18:1n9)	1-Homo-g-linolenoyl-2-oleoyl-sn-glycero-3-phosphoserine	PSer(38:4)	Phosphatidylserine(38:4)	PS(20:3n6/18:1n9)	PSer(20:3w6/18:1w9)	PSer(20:3/18:1)	C44H78NO10P	PS(38:4)	[H][C@](COP(OC[C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])(=O)O)(C(O)=O)N	812.066	PS(20:3/18:1)	GXKSIBMRXCMFJL-HVMMZRTESA-N	Phosphatidylserine(20:3w6/18:1w9)	PS(20:3w6/18:1w9)	1-Homo-gamma-linolenoyl-2-oleoyl-sn-glycero-3-phosphoserine		chebi:18303		hmdb	HMDB12423;	;pmid	20671299;	;formula	C44H78NO10P
chebi:122340				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S,5R,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide		C22H25FN2O7S	InChI=1S/C22H25FN2O7S/c23-15-2-1-3-17(9-15)33(28,29)25-18-6-5-16(32-21(18)12-26)10-22(27)24-11-14-4-7-19-20(8-14)31-13-30-19/h1-4,7-9,16,18,21,25-26H,5-6,10-13H2,(H,24,27)/t16-,18+,21+/m0/s1	C1C[C@H]([C@H](O[C@@H]1CC(=O)NCC2=CC3=C(C=C2)OCO3)CO)NS(=O)(=O)C4=CC=CC(=C4)F	480.508	NHCHTYGGSDNPNS-YRISNDGFSA-N				lincs	LSM-33783;	;formula	C22H25FN2O7S
chebi:107606				N-(3,4-dimethylphenyl)-2-(4-methylanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide		InChI=1S/C20H22N4O2/c1-12-4-7-15(8-5-12)22-20-23-17(11-18(25)24-20)19(26)21-16-9-6-13(2)14(3)10-16/h4-10,17H,11H2,1-3H3,(H,21,26)(H2,22,23,24,25)	C20H22N4O2	UZOANRZPVQIWRV-UHFFFAOYSA-N	CC1=CC=C(C=C1)NC2=NC(CC(=O)N2)C(=O)NC3=CC(=C(C=C3)C)C	350.415				lincs	LSM-18962;	;formula	C20H22N4O2
chebi:34042				1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol		1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC	QUZHZFAQJATMCA-VLTMIGNISA-N	C45H74O10	775.065	InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38?,39-,42+,43+,44-,45-/m1/s1				kegg	C13871;	;formula	C45H74O10
chebi:87653				(25R)-3beta,26-dihydroxycholest-5-en-7-one		C27H44O3	(25R)-7-ketocholest-5-en-3beta,27-diol	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C=C2C[C@H](C1)O)=O)[H])(CC[C@@]4([C@H](C)CCC[C@@H](C)CO)[H])[H])C)[H])C	(3beta,25R)-3,26-dihydroxycholest-5-en-7-one	416.637	InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-23,25,28-29H,5-14,16H2,1-4H3/t17-,18-,20+,21-,22+,23+,25+,26+,27-/m1/s1	LFNAJBFFWWMSEW-HNFKANRHSA-N	(25R)-3beta,26-dihydroxycholest-5-en-7-one	(25R)-7-oxocholest-5-en-3beta,27-diol		chebi:47789	chebi:35348		pmid	21411718;	;formula	C27H44O3;	;reaxys	8368987
chebi:96125				4-[(4R,5R)-5-[[[cyclobutyl(oxo)methyl]-methylamino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		InChI=1S/C29H39N3O6S/c1-19-16-32(20(2)18-33)39(36,37)27-14-13-24(21-9-11-23(12-10-21)28(34)30(3)4)15-25(27)38-26(19)17-31(5)29(35)22-7-6-8-22/h9-15,19-20,22,26,33H,6-8,16-18H2,1-5H3/t19-,20-,26+/m1/s1	C29H39N3O6S	SWUCWXMCDNCWDY-KYTVRQNUSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@H]1CN(C)C(=O)C4CCC4)[C@H](C)CO	557.704		chebi:22702		lincs	LSM-7504;	;formula	C29H39N3O6S
chebi:64363				rivastigmine(1+)		rivastigminium(1+)	rivastigmine cation	251.34460	InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/p+1/t11-/m0/s1	CCN(C)C(=O)Oc1cccc(c1)[C@H](C)[NH+](C)C	XSVMFMHYUFZWBK-NSHDSACASA-O	C14H23N2O2	(1S)-1-(3-{[ethyl(methyl)carbamoyl]oxy}phenyl)-N,N-dimethylethanaminium	rivastigminium cation				reaxys	25271873;	;formula	C14H23N2O2
chebi:32398		chebi:41990	chebi:21030	chebi:4187		D-glyceric acid		RBNPOMFGQQGHHO-UWTATZPHSA-N	alpha,beta-Hydroxypropionic acid	R-glyceric acid	C3H6O4	D-Glyceric acid	OC[C@@H](O)C(O)=O	InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1	(2R)-2,3-dihydroxypropanoic acid	Glyceric acid	106.07734		chebi:33508		pdbechem	DGY;	;ecmdb	ECMDB04077;	;formula	C3H6O4;	;beilstein	1721418;	;patent	JP2009153507	JP2009159826;	;metacyc	GLYCERATE;	;ymdb	YMDB02299;	;pmid	19621222	18853153	21852749	22226201	17439666	22290646;	;cas	473-81-4;	;kegg	C00258;	;hmdb	HMDB00139;	;knapsack	C00001185;	;reaxys	1721418
chebi:118828				2-[(2S,3R,6R)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		C15H18FNO6S	359.372	COC(=O)C[C@@H]1C=C[C@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2F	CZGVFFSNBHAYON-CYZMBNFOSA-N	InChI=1S/C15H18FNO6S/c1-22-15(19)8-10-6-7-12(13(9-18)23-10)17-24(20,21)14-5-3-2-4-11(14)16/h2-7,10,12-13,17-18H,8-9H2,1H3/t10-,12+,13+/m0/s1		chebi:35358		lincs	LSM-30277;	;formula	C15H18FNO6S
chebi:102875				3-(2-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S,3S)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]urea		495.609	CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@H]([C@@H](C)CN([C@@H](C)CO)C(=O)NC2=CC=CC=C2F)OC	IMMALVOVYMCCKV-SFYKDHMMSA-N	InChI=1S/C24H34FN3O5S/c1-17-10-12-20(13-11-17)34(31,32)27(4)15-23(33-5)18(2)14-28(19(3)16-29)24(30)26-22-9-7-6-8-21(22)25/h6-13,18-19,23,29H,14-16H2,1-5H3,(H,26,30)/t18-,19-,23+/m0/s1	C24H34FN3O5S		chebi:35358		lincs	LSM-14221;	;formula	C24H34FN3O5S
chebi:126163				3-[4-[(2R,3R)-6-acetyl-2-(hydroxymethyl)-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-3-yl]phenyl]benzonitrile		C24H24F3N3O2	443.462	CC(=O)N1CC2(C1)[C@@H]([C@@H](N2CCC(F)(F)F)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N	InChI=1S/C24H24F3N3O2/c1-16(32)29-14-23(15-29)22(21(13-31)30(23)10-9-24(25,26)27)19-7-5-18(6-8-19)20-4-2-3-17(11-20)12-28/h2-8,11,21-22,31H,9-10,13-15H2,1H3/t21-,22+/m0/s1	QZFUSVJIMZSOPS-FCHUYYIVSA-N		chebi:18379		lincs	LSM-37730;	;formula	C24H24F3N3O2
chebi:97016				(8S,9R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		473.566	C24H35N5O5	ZLSVBQPGKZIPOU-IXFSTUDKSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)N=N2)[C@H](C)CO	InChI=1S/C24H35N5O5/c1-17-10-29(18(2)14-30)24(31)5-4-8-28-12-20(25-26-28)15-32-23(17)13-27(3)11-19-6-7-21-22(9-19)34-16-33-21/h6-7,9,12,17-18,23,30H,4-5,8,10-11,13-16H2,1-3H3/t17-,18+,23-/m0/s1		chebi:24995		lincs	LSM-8395;	;formula	C24H35N5O5
chebi:117134				1-methyl-4-prop-2-enoxy-2-pyrimidinone		CN1C=CC(=NC1=O)OCC=C	InChI=1S/C8H10N2O2/c1-3-6-12-7-4-5-10(2)8(11)9-7/h3-5H,1,6H2,2H3	MAASMNPMEJWKDV-UHFFFAOYSA-N	C8H10N2O2	166.178		chebi:35618		lincs	LSM-28583;	;formula	C8H10N2O2
chebi:50455				cyclic desferrioxamine		cyclic desferrioxamines		chebi:50453		formula	
chebi:100516				1-(3-chlorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C24H31ClN4O4/c1-15-12-26-16(2)14-33-21-9-8-19(11-20(21)23(30)29(3)13-22(15)32-4)28-24(31)27-18-7-5-6-17(25)10-18/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22-/m0/s1	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C	474.981	C24H31ClN4O4	WJKSFTDVZIMVMK-DMPWYTOCSA-N		chebi:24995		lincs	LSM-11890;	;formula	C24H31ClN4O4
chebi:60499				[4)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->]n		C20H33NO16	543.47310	[4)-beta-D-Gal-(1->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->]n				pmid	8418039;	;formula	C20H33NO16
chebi:106665				1-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		XAICKZHKLVEFIU-KHCICDEESA-N	InChI=1S/C27H36N4O5/c1-6-25(32)31-15-18(2)24(35-5)16-30(4)26(33)22-13-12-21(14-23(22)36-17-19(31)3)29-27(34)28-20-10-8-7-9-11-20/h7-14,18-19,24H,6,15-17H2,1-5H3,(H2,28,29,34)/t18-,19-,24-/m1/s1	496.600	CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)OC[C@H]1C)C)OC)C	C27H36N4O5		chebi:24995		lincs	LSM-18023;	;formula	C27H36N4O5
chebi:112012				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C21H32F3N3O5S/c1-14-11-27(9-8-21(22,23)24)15(2)13-32-18-10-16(25-33(5,29)30)6-7-17(18)20(28)26(3)12-19(14)31-4/h6-7,10,14-15,19,25H,8-9,11-13H2,1-5H3/t14-,15-,19+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	ICXHXZJPFKZHMO-CLCXKQKWSA-N	C21H32F3N3O5S	495.558		chebi:24995		lincs	LSM-23425;	;formula	C21H32F3N3O5S
chebi:75851				(2S,3R)-capreomycidine		(2S,3R)-Capreomycidine	C6H12N4O2	N[C@@H]([C@H]1CCNC(=N)N1)C(O)=O	XHNWDEHKMJLKGG-DMTCNVIQSA-N	InChI=1S/C6H12N4O2/c7-4(5(11)12)3-1-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/t3-,4+/m1/s1	172.18510	L-Capreomycidine		chebi:83822		pdbechem	CSI	MYN;	;kegg	C18472;	;formula	C6H12N4O2;	;reaxys	881957;	;metacyc	CPD-15414;	;pmid	15368582	15368581
chebi:78698				dafachronic acids				chebi:47788	chebi:25384		pmid	24647100	20135027	19005586	16529801	22057127;	;formula	
chebi:86144				(14E)-hexadecenoyl-CoA		InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h4-5,24-26,30-32,36,47-48H,6-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b5-4+/t26-,30-,31-,32+,36-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(14E)-hexadec-14-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	HIHIIKWURVKNRP-JVUDVJARSA-N	(14E)-hexadecenoyl-coenzyme A	C\\C=C\\CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(E)-hexadec-14-enoyl-CoA	(E)-hexadec-14-enoyl-coenzyme A	C37H64N7O17P3S	1003.92700		chebi:33184	chebi:51006		metacyc	CPD-17468;	;formula	C37H64N7O17P3S
chebi:15376		chebi:20554	chebi:10741	chebi:27028		(2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-)		C8H5O7	InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b4-1-,5-2+	trans,cis-5-carboxylatomethyl-2-hydroxymuconate	HJIBROWPWNLWHX-AGRHYVPTSA-K	(2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate	O\\C(=C\\C=C(\\CC([O-])=O)C([O-])=O)C([O-])=O	213.12110		chebi:12113		um-bbd_compid	c0306;	;metacyc	CPD-784;	;formula	C8H5O7
chebi:90766				alpha-D-Manp6P-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-D-Manp		PMP	O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O)[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)CO)O[C@@H]5C(O[C@@H]([C@H]([C@@H]5O)O)CO)O)O)O	pentamannose 6-phosphate	6-O-phosphono-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose	908.699	TVOIBJKTCGVLHU-WQCXAXTQSA-N	InChI=1S/C30H53O29P/c31-1-6-11(35)17(41)25(26(46)51-6)59-30-21(45)24(15(39)9(4-34)54-30)58-29-20(44)23(14(38)8(3-33)53-29)57-28-19(43)22(13(37)7(2-32)52-28)56-27-18(42)16(40)12(36)10(55-27)5-50-60(47,48)49/h6-46H,1-5H2,(H2,47,48,49)/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27-,28-,29-,30-/m1/s1	C30H53O29P	alpha-D-Man6P-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-D-Man	6-O-phosphono-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-D-mannose				cas	72672-17-4;	;pmid	1657389	11434376	1394290	26503547;	;formula	C30H53O29P;	;reaxys	4779085
chebi:69770				brachystemidine C		C15H18N2O6	InChI=1S/C15H18N2O6/c1-21-12-7-11(18)13(19)17(12)14-9(4-6-22-14)8-23-15(20)10-3-2-5-16-10/h2-5,11-12,14,16,18H,6-8H2,1H3/t11?,12?,14-/m1/s1	COC1CC(O)C(=O)N1[C@@H]1OCC=C1COC(=O)c1ccc[nH]1	322.31320	[(2R)-2-(3-hydroxy-5-methoxy-2-oxopyrrolidin-1-yl)-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate	XXNXFWDNPYKFDJ-ORHYLEIMSA-N				pmid	21634415;	;formula	C15H18N2O6
chebi:78348				(4-nitrophenyl)acetate		(4-nitrophenyl)acetate	4-nitrophenylacetate	2-(p-nitrophenyl)acetate	[O-]C(=O)Cc1ccc(cc1)[N+]([O-])=O	180.13810	InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)/p-1	YBADLXQNJCMBKR-UHFFFAOYSA-M	(p-nitrophenyl)acetate	p-nitrophenylacetate	4-nitrobenzeneacetate	C8H6NO4		chebi:35757		reaxys	3548398;	;formula	C8H6NO4
chebi:82555				Yellow OB		InChI=1S/C17H15N3/c1-12-6-2-5-9-16(12)19-20-17-14-8-4-3-7-13(14)10-11-15(17)18/h2-11H,18H2,1H3/b20-19+	261.32110	BWLVSYUUKOQICP-FMQUCBEESA-N	1-[2-(2-Methylphenyl)diazenyl]-2-naphthalenamine	C17H15N3	Cc1ccccc1\\N=N\\c1c(N)ccc2ccccc12				cas	131-79-3;	;kegg	C19553;	;formula	C17H15N3
chebi:2202				6-Hydroxytremetone		CC(=C)[C@H]1Cc2cc(C(C)=O)c(O)cc2O1	C13H14O3	InChI=1S/C13H14O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4,6,12,15H,1,5H2,2-3H3/t12-/m1/s1	FHJSLVLVJPGFRY-GFCCVEGCSA-N	218.249	6-Hydroxytremetone				cas	6906-88-3;	;kegg	C08744;	;knapsack	C00002399;	;formula	C13H14O3
chebi:96456				4-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		592.702	NAXOUWLFRBOFLI-IOKPGSKQSA-N	InChI=1S/C28H33FN2O7S2/c1-19-16-31(20(2)18-32)40(35,36)28-14-9-21(24-7-5-6-8-25(24)37-4)15-26(28)38-27(19)17-30(3)39(33,34)23-12-10-22(29)11-13-23/h5-15,19-20,27,32H,16-18H2,1-4H3/t19-,20+,27-/m1/s1	C28H33FN2O7S2	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO		chebi:35358		lincs	LSM-7835;	;formula	C28H33FN2O7S2
chebi:131201				3-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		C18H18FN3O4S	C1=CC(=CC(=C1)F)C(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3	391.418	UCAVQNBXNWPRQF-QLFBSQMISA-N	InChI=1S/C18H18FN3O4S/c19-12-3-1-2-11(8-12)17(25)21-14-5-4-13(26-15(14)10-23)9-16(24)22-18-20-6-7-27-18/h1-8,13-15,23H,9-10H2,(H,21,25)(H,20,22,24)/t13-,14+,15-/m1/s1				lincs	LSM-11618;	;formula	C18H18FN3O4S
chebi:38729				naled		dimethyl-1,2-dibromo-2,2-dichloroethyl phosphate	O,O-dimethyl O-2,2-dichloro-1,2-dibromoethyl phosphate	Bromex	O-(1,2-dibromo-2,2-dichloroethyl)-O,O-dimethyl phosphate	Ortho-Dibrom	C4H7Br2Cl2O4P	1,2-dibromo-2,2-dichloroethyl dimethyl phosphate	380.78400	phosphoric acid, 1,2-dibromo-2,2-dichloroethyl dimethyl ester	Dibrom	BUYMVQAILCEWRR-UHFFFAOYSA-N	COP(=O)(OC)OC(Br)C(Cl)(Cl)Br	InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3				wikipedia	Naled;	;pesticides	naled;	;kegg	C18749;	;formula	C4H7Br2Cl2O4P;	;cas	300-76-5;	;patent	US2971882	GB855157;	;beilstein	2049930
chebi:122785				1-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C25H40N4O4	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3	InChI=1S/C25H40N4O4/c1-16(2)26-25(31)27-20-9-10-22-21(11-20)24(30)28(5)14-23(32-6)17(3)12-29(13-19-7-8-19)18(4)15-33-22/h9-11,16-19,23H,7-8,12-15H2,1-6H3,(H2,26,27,31)/t17-,18+,23-/m0/s1	OBNHYLURRDQSSE-IXFSTUDKSA-N	460.610		chebi:24995		lincs	LSM-34228;	;formula	C25H40N4O4
chebi:81066				Chinese gallotannin		LRBQNJMCXXYXIU-PPKXGCFTSA-N	C76H52O46	Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1	1701.19850	InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1				cas	5424-20-4;	;kegg	C17409;	;formula	C76H52O46
chebi:69973				15,16-bisnor-13-oxo-8(17),11Elabdadien-19-oic acid		BQLIBSZGTNAGNT-OQOGXPRXSA-N	290.39720	[H][C@@]12CCC(=C)[C@H](\\C=C\\C(C)=O)[C@@]1(C)CCC[C@]2(C)C(O)=O	(1S,4aS,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(E)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid	C18H26O3	InChI=1S/C18H26O3/c1-12-6-9-15-17(3,14(12)8-7-13(2)19)10-5-11-18(15,4)16(20)21/h7-8,14-15H,1,5-6,9-11H2,2-4H3,(H,20,21)/b8-7+/t14-,15+,17+,18-/m0/s1				pmid	21226514;	;formula	C18H26O3
chebi:102712				2-[(3R,6aR,8R,10aR)-1-(3-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-pyrimidinylmethyl)acetamide		FPMJOPUHYZGMQU-UKAVVXHISA-N	494.538	InChI=1S/C22H27FN4O6S/c23-15-2-1-3-19(8-15)34(30,31)27-11-17(28)12-32-13-21-20(27)5-4-18(33-21)9-22(29)25-10-16-6-7-24-14-26-16/h1-3,6-8,14,17-18,20-21,28H,4-5,9-13H2,(H,25,29)/t17-,18-,20-,21+/m1/s1	C1C[C@@H]2[C@H](COC[C@@H](CN2S(=O)(=O)C3=CC=CC(=C3)F)O)O[C@H]1CC(=O)NCC4=NC=NC=C4	C22H27FN4O6S		chebi:35358		lincs	LSM-14059;	;formula	C22H27FN4O6S
chebi:65176				beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc		Lewis x-sulfated	beta-D-Gal3S-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	609.55300	InChI=1S/C20H35NO18S/c1-5-10(25)12(27)13(28)19(34-5)38-16-9(21-6(2)24)18(30)35-8(4-23)15(16)37-20-14(29)17(39-40(31,32)33)11(26)7(3-22)36-20/h5,7-20,22-23,25-30H,3-4H2,1-2H3,(H,21,24)(H,31,32,33)/t5-,7+,8+,9+,10+,11-,12+,13-,14+,15+,16+,17-,18?,19-,20-/m0/s1	SQDFRWJUKVCUOT-KGGMAGTISA-N	(Gal)1 (GlcNAc)1 (LFuc)1 (S)1	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[3-O-sulfo-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose	C20H35NO18S	[3OSO3]Galbeta1-4[Fucalpha1-3]GlcNAc	alpha-L-fucosyl-(1->3)-[3-O-sulfo-beta-D-galactosyl-(1->4)]-N-acetyl-D-glucosamine	sulfated Lewis X	alpha-L-fucopyranosyl-(1->3)-[3-O-sulfo-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose		chebi:37909		patent	JP2003235550;	;kegg	G01078;	;pmid	9405387	18565751	10920004	25568069	11679593	9784103	19443021	12386453;	;formula	C20H35NO18S;	;reaxys	19308701
chebi:124266				N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		InChI=1S/C28H38N6O5/c1-18-15-34(19(2)17-35)27(37)21-10-7-11-22(32-26(36)23-14-29-12-13-30-23)25(21)39-24(18)16-33(3)28(38)31-20-8-5-4-6-9-20/h7,10-14,18-20,24,35H,4-6,8-9,15-17H2,1-3H3,(H,31,38)(H,32,36)/t18-,19+,24+/m0/s1	C28H38N6O5	IXPHPSYGEXXAJO-XLNZFTOWSA-N	538.640	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO		chebi:37622		lincs	LSM-35708;	;formula	C28H38N6O5
chebi:91472				N-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(5-nitro-2-furanyl)methanimine		287.294	InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3	C10H13N3O5S	ARFHIAQFJWUCFH-UHFFFAOYSA-N	CC1CS(=O)(=O)CCN1N=CC2=CC=C(O2)[N+](=O)[O-]				lincs	LSM-1232;	;formula	C10H13N3O5S
chebi:130091				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C34H43N5O6/c1-23-20-39(24(2)22-40)34(43)29-19-28(37-32(41)26-10-14-35-15-11-26)8-9-30(29)45-25(3)7-5-6-18-44-31(23)21-38(4)33(42)27-12-16-36-17-13-27/h8-17,19,23-25,31,40H,5-7,18,20-22H2,1-4H3,(H,37,41)/t23-,24+,25+,31+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	C34H43N5O6	617.736	INBITKGVNBCCNN-HSFWNXDSSA-N		chebi:24995		lincs	LSM-41641;	;formula	C34H43N5O6
chebi:89673				DG(20:5(5Z,8Z,11Z,14Z,17Z)/18:0/0:0)		Diacylglycerol	Diglyceride	1-Eicosapentaenoyl-2-stearoyl-sn-glycerol	DG(38:5)	DG(20:5n3/18:0)	Diacylglycerol(20:5w3/18:0)	DAG(20:5/18:0)	Diacylglycerol(38:5)	KTSNNVBEAOPRPI-BROCNRGJSA-N	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,39,42H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-38H2,1-2H3/b7-5-,13-11-,19-17-,23-22-,29-27-/t39-/m0/s1	Diacylglycerol(20:5n3/18:0)	DAG(38:5)	Diacylglycerol(20:5/18:0)	642.993	O(C[C@](CO)(OC(CCCCCCCCCCCCCCCCC)=O)[H])C(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	DG(20:5w3/18:0)	DAG(20:5w3/18:0)	DAG(20:5n3/18:0)	(2S)-3-hydroxy-2-(octadecanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate	C41H70O5	DG(20:5/18:0)		chebi:18035		hmdb	HMDB07564;	;pmid	20671299;	;formula	C41H70O5
chebi:86297				picrate anion		2,4,6-trinitrophenoxide ion	[O-]c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O	InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H/p-1	2,4,6-trinitrophenoxide	228.09650	2,4,6-trinitrophenolate ion	OXNIZHLAWKMVMX-UHFFFAOYSA-M	C6H2N3O7	2,4,6-trinitrophenolate	picrate ion	picrate				reaxys	3595189;	;formula	C6H2N3O7;	;metacyc	CPD-17566
chebi:25481				naphthoquinone		naphthoquinones		chebi:36141		
chebi:72703				Boc-DON-Gln-Ile-Val-OMe		CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC	InChI=1S/C28H47N7O9/c1-9-16(4)22(25(40)34-21(15(2)3)26(41)43-8)35-24(39)18(12-13-20(29)37)32-23(38)19(11-10-17(36)14-31-30)33-27(42)44-28(5,6)7/h14-16,18-19,21-22H,9-13H2,1-8H3,(H2,29,37)(H,32,38)(H,33,42)(H,34,40)(H,35,39)/t16-,18-,19-,21-,22-/m0/s1	PZEJVHJJSBKTSS-ITJSPEIASA-N	C28H47N7O9	BOC-DON-QIV-OMe	625.71430	methyl N-(tert-butoxycarbonyl)-6-diazo-5-oxo-L-norleucyl-L-glutaminyl-L-isoleucyl-L-valinate	Boc-Don	Boc-L-DON-L-Gln-L-Ile-L-Val-OMe		chebi:48030	chebi:23003	chebi:25248		reaxys	22280277;	;formula	C28H47N7O9;	;pmid	19353617	18202319	22442151
chebi:111278				(6-methoxy-2-naphthalenyl)-[1-[(2-methyl-5-thiazolyl)methyl]-3-piperidinyl]methanone		C22H24N2O2S	380.505	InChI=1S/C22H24N2O2S/c1-15-23-12-21(27-15)14-24-9-3-4-19(13-24)22(25)18-6-5-17-11-20(26-2)8-7-16(17)10-18/h5-8,10-12,19H,3-4,9,13-14H2,1-2H3	CC1=NC=C(S1)CN2CCCC(C2)C(=O)C3=CC4=C(C=C3)C=C(C=C4)OC	KQFDPMQZRUTXPA-UHFFFAOYSA-N				lincs	LSM-22734;	;formula	C22H24N2O2S
chebi:72877				cardiolipin 62:3(2-)		CL 62:3	C71H130O17P2		chebi:62237		pmid	19656950;	;formula	C71H130O17P2
chebi:109054				N-[2-methyl-5-(1-piperidinylsulfonyl)phenyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide		C26H30N4O4S	494.608	XIEAAPGZUCTLEG-UHFFFAOYSA-N	CC1=C(C=C(C=C1)S(=O)(=O)N2CCCCC2)NC(=O)C3=CC4=C(C=C3)C(=O)N5CCCCCC5=N4	InChI=1S/C26H30N4O4S/c1-18-9-11-20(35(33,34)29-13-5-3-6-14-29)17-22(18)28-25(31)19-10-12-21-23(16-19)27-24-8-4-2-7-15-30(24)26(21)32/h9-12,16-17H,2-8,13-15H2,1H3,(H,28,31)				lincs	LSM-20452;	;formula	C26H30N4O4S
chebi:105118				2-[(5,6-dimethyl-2-propyl-4-thieno[2,3-d]pyrimidinyl)thio]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone		411.586	InChI=1S/C22H25N3OS2/c1-5-8-18-23-21(20-14(3)15(4)28-22(20)24-18)27-12-19(26)25-13(2)11-16-9-6-7-10-17(16)25/h6-7,9-10,13H,5,8,11-12H2,1-4H3	C22H25N3OS2	LSZQUPRZSNNOKU-UHFFFAOYSA-N	CCCC1=NC2=C(C(=C(S2)C)C)C(=N1)SCC(=O)N3C(CC4=CC=CC=C43)C				lincs	LSM-16481;	;formula	C22H25N3OS2
chebi:97923				2-[(2S,4aS,12aR)-8-(cyclopentylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclopropylmethyl)acetamide		484.589	C26H36N4O5	OPKRVFTXMKZUJR-RRPUWOKSSA-N	InChI=1S/C26H36N4O5/c1-30-21-10-9-19(13-24(31)27-14-16-6-7-16)35-23(21)15-34-22-11-8-18(12-20(22)25(30)32)29-26(33)28-17-4-2-3-5-17/h8,11-12,16-17,19,21,23H,2-7,9-10,13-15H2,1H3,(H,27,31)(H2,28,29,33)/t19-,21-,23-/m0/s1	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4CCCC4)CC(=O)NCC5CC5		chebi:35618		lincs	LSM-9302;	;formula	C26H36N4O5
chebi:63269				dTDP-3-dehydro-6-deoxy-alpha-D-glucose(2-)		dTDP-3-dehydro-6-deoxy-alpha-D-glucose	544.29780	dTDP-3-oxo-6-deoxy-alpha-D-glucose(2-)	dTDP-3-keto-6-deoxy-alpha-D-glucose(2-)	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O	thymidine 5'-[3-(6-deoxy-alpha-D-ribo-hexopyranosyl-3-ulose) diphosphate]	InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11-,13-,15-/m1/s1	C16H22N2O15P2	GTUIYEAZCHHLMA-BGLXAFIRSA-L				reaxys	7327255;	;formula	C16H22N2O15P2
chebi:46704				methyl 6-O-acetyl-beta-D-galactoside		PBSHTCWJMNLCFN-QMGXLNLGSA-N	CO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C9H16O7/c1-4(10)15-3-5-6(11)7(12)8(13)9(14-2)16-5/h5-9,11-13H,3H2,1-2H3/t5-,6+,7+,8-,9-/m1/s1	methyl 6-O-acetyl-beta-D-galactoside	236.21914	C9H16O7		chebi:28250		beilstein	1428578;	;formula	C9H16O7
chebi:34654				Correolide		Correolide	COC(=O)[C@@]12O[C@@H]1C(=C)C[C@@]1(O)[C@@H]3CC[C@@]4(C)[C@@H]5C=CC(=O)OC[C@]5(C(C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]21C	788.833	C40H52O15	InChI=1S/C40H52O16/c1-18-16-39(48)26-14-15-35(8)25-12-13-27(46)50-17-38(25,19(2)51-20(3)41)31(53-22(5)43)28(52-21(4)42)29(35)36(26,9)32(54-23(6)44)33(55-24(7)45)37(39,10)40(30(18)56-40)34(47)49-11/h12-13,19,25-26,28-33,48H,1,14-17H2,2-11H3/t19?,25-,26+,28-,29-,30+,31-,32+,33-,35-,36-,37+,38+,39+,40-/m0/s1	VKDXHXWBOARFPD-IHWRNOMOSA-N				kegg	C13849;	;formula	C40H52O15
chebi:87434				2-octanone		128.21200	octan-2-one	CCCCCCC(C)=O	InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3	n-hexyl methyl ketone	C8H16O	ZPVFWPFBNIEHGJ-UHFFFAOYSA-N		chebi:51867		cas	111-13-7;	;hmdb	HMDB31294;	;pmid	25808206;	;formula	C8H16O;	;reaxys	635843
chebi:95169				1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol		CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)O	C19H21NO4	LZJRNLRASBVRRX-UHFFFAOYSA-N	InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3	327.375				lincs	LSM-6446;	;formula	C19H21NO4
chebi:6821				Methaqualone		C16H14N2O	250.296	InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3	Methaqualone	JEYCTXHKTXCGPB-UHFFFAOYSA-N	Cc1ccccc1-n1c(C)nc2ccccc2c1=O				cas	72-44-6;	;kegg	D00557	C07560;	;formula	C16H14N2O
chebi:103681				(2S)-2-[(4S,5R)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CCCCC3)[C@@H](C)CO)C	450.637	C24H38N2O4S	GQEOHDGNFBZEER-YDHSSHFGSA-N	InChI=1S/C24H38N2O4S/c1-5-13-25(4)16-23-18(2)15-26(19(3)17-27)31(28,29)24-12-11-21(14-22(24)30-23)20-9-7-6-8-10-20/h9,11-12,14,18-19,23,27H,5-8,10,13,15-17H2,1-4H3/t18-,19-,23-/m0/s1		chebi:35618		lincs	LSM-15025;	;formula	C24H38N2O4S
chebi:70197				taxiresinol		4-[(2S,3R,4R)-4-(4-hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl]benzene-1,2-diol	C19H22O6	InChI=1S/C19H22O6/c1-24-18-7-11(2-4-16(18)22)6-13-10-25-19(14(13)9-20)12-3-5-15(21)17(23)8-12/h2-5,7-8,13-14,19-23H,6,9-10H2,1H3/t13-,14-,19+/m0/s1	COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c2ccc(O)c(O)c2)ccc1O	SNZZAHRDXCGWEM-CKFHNAJUSA-N	346.37440		chebi:25235		pmid	21138310;	;formula	C19H22O6;	;reaxys	8230830
chebi:66976				phosphatidylcholine 44:3		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	GPCho(44:3)	PC(44:3)	895.70296	C52H98NO8P	phosphatidylcholine(44:3)	PC 44:3		chebi:57643		formula	C52H98NO8P
chebi:131347				(S)-Bay-K-8644		(-)-Bay K8644	(S)-Bay K8644	InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3/t13-/m0/s1	(S)-BayK8644	[C@]1(C(=C(NC(=C1[N+](=O)[O-])C)C)C(OC)=O)(C=2C(=CC=CC2)C(F)(F)F)[H]	C16H15F3N2O4	(-)-BayK8644	methyl (4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate	356.297	ZFLWDHHVRRZMEI-ZDUSSCGKSA-N	(-)-Bay-K-8644		chebi:131345		reaxys	7148199;	;formula	C16H15F3N2O4
chebi:99373				(2S,3S,4S)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]-2-azetidinecarbonitrile		COC1=CC=CC=C1C2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3C#N)CO	C18H18N2O2	InChI=1S/C18H18N2O2/c1-22-17-5-3-2-4-14(17)12-6-8-13(9-7-12)18-15(10-19)20-16(18)11-21/h2-9,15-16,18,20-21H,11H2,1H3/t15-,16-,18+/m1/s1	294.348	BGJLKNVJWQWPQD-NUJGCVRESA-N				lincs	LSM-10752;	;formula	C18H18N2O2
chebi:103011				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		InChI=1S/C28H30N4O6/c1-36-20-8-5-17(6-9-20)31-28(35)32-18-7-10-24-22(12-18)23-13-21(37-25(16-33)27(23)38-24)14-26(34)30-15-19-4-2-3-11-29-19/h2-12,21,23,25,27,33H,13-16H2,1H3,(H,30,34)(H2,31,32,35)/t21-,23+,25+,27-/m0/s1	FWDZHOQSJMEDFJ-BBVYRSAVSA-N	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=N5	518.562	C28H30N4O6				lincs	LSM-14357;	;formula	C28H30N4O6
chebi:87255				monoacylglycerol 18:0		358.5558	monoacylglycerol (18:0)	MG(18:0)	C21H42O4	[*]OCC(CO[*])O[*]		chebi:17408		pmid	25502724;	;formula	C21H42O4
chebi:35680				abietate		C20H29O2	301.44306	abieta-7,13-dien-18-oate	RSWGJHLUYNHPMX-ONCXSQPRSA-M	[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)C(C)C	InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/p-1/t16-,17+,19+,20+/m0/s1		chebi:35757		gmelin	385720;	;formula	C20H29O2
chebi:91749				7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid		CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)O	InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)	JICJBGPOMZQUBB-UHFFFAOYSA-N	C21H25ClN2O4S	436.954		chebi:59554		lincs	LSM-1626;	;formula	C21H25ClN2O4S
chebi:116529				5-benzoyl-6-methyl-4-[4-(4-morpholinyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one		InChI=1S/C22H23N3O3/c1-15-19(21(26)17-5-3-2-4-6-17)20(24-22(27)23-15)16-7-9-18(10-8-16)25-11-13-28-14-12-25/h2-10,20H,11-14H2,1H3,(H2,23,24,27)	377.437	CC1=C(C(NC(=O)N1)C2=CC=C(C=C2)N3CCOCC3)C(=O)C4=CC=CC=C4	C22H23N3O3	JGEBSSTWEFAKAN-UHFFFAOYSA-N				lincs	LSM-27983;	;formula	C22H23N3O3
chebi:60296				2-phenyloxazol-5(4H)-one		2-phenyloxazolone	InChI=1S/C9H7NO2/c11-8-6-10-9(12-8)7-4-2-1-3-5-7/h1-5H,6H2	161.15740	2-phenyloxazolin-5-one	2-phenyloxazol-5(4H)-one	QKCKCXFWENOGER-UHFFFAOYSA-N	O=C1CN=C(O1)c1ccccc1	phenyloxazolone	C9H7NO2	2-phenyl-1,3-oxazol-5(4H)-one				cas	1199-01-5;	;pmid	16682055	2499887;	;formula	C9H7NO2
chebi:118957				3,5-dichloro-N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]ethyl]benzamide		C22H25Cl2N3O4	InChI=1S/C22H25Cl2N3O4/c23-15-9-14(10-16(24)11-15)22(30)26-8-6-18-4-5-19(20(13-28)31-18)27-21(29)12-17-3-1-2-7-25-17/h1-3,7,9-11,18-20,28H,4-6,8,12-13H2,(H,26,30)(H,27,29)/t18-,19-,20-/m0/s1	KCRDNBZRFZAOKR-UFYCRDLUSA-N	C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NC(=O)CC3=CC=CC=N3	466.358				lincs	LSM-30406;	;formula	C22H25Cl2N3O4
chebi:33682				dihelium(1+)		He2(+)	He2	InChI=1S/He2/c1-2/q+1	dihelium cation	dihelium(1+)	[He2](+)	8.00520	[He][He+]	ZAJTYDXIUNGESO-UHFFFAOYSA-N		chebi:33687		gmelin	49;	;formula	He2
chebi:113427				(8S,9S)-9-[(dimethylamino)methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		PFQPPSPXSKCUPO-SQWLQELKSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C)[C@H](C)CO	InChI=1S/C17H31N5O3/c1-13-9-21(14(2)11-23)17(24)6-5-7-22-15(8-18-19-22)12-25-16(13)10-20(3)4/h8,13-14,16,23H,5-7,9-12H2,1-4H3/t13-,14+,16+/m0/s1	353.460	C17H31N5O3		chebi:24995		lincs	LSM-24837;	;formula	C17H31N5O3
chebi:30382				tetrakis(trifluorophosphane)nickel		tetrakis(trifluoridophosphorus)nickel	F12NiP4	TXBNRHVYQQTHJK-UHFFFAOYSA-N	tetrakis(phosphorus trifluoride)nickel	InChI=1S/4F3P.Ni/c4*1-4(2)3;	F[P-](F)(F)[Ni+4]([P-](F)(F)F)([P-](F)(F)F)[P-](F)(F)F	tetrakis(trifluorophosphane)nickel	410.56928	Tetrakis(trifluorophosphine)nickel	[Ni(PF3)4]				cas	13859-65-9;	;gmelin	143884;	;molbase	270;	;formula	F12NiP4
chebi:63828				methimazole S-oxide		XDDZSHOHIYJKPM-UHFFFAOYSA-N	InChI=1S/C4H6N2OS/c1-6-3-2-5-4(6)8-7/h2-3,5H,1H3	Cn1cc[nH]c1=S=O	C4H6N2OS	130.16800				reaxys	8760174;	;formula	C4H6N2OS;	;pmid	7501959
chebi:45081		chebi:45077	chebi:7976		pentamidine		4,4'-Diamidinodiphenoxypentane	4,4'-(1,5-pentanediylbis(oxy))bis-benzenecarboximidamide	p,p'-(pentamethylenedioxy)dibenzamidine	XDRYMKDFEDOLFX-UHFFFAOYSA-N	C19H24N4O2	1,5-bis(4-amidinophenoxy)pentane	InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)	4,4'-(pentamethylenedioxy)dibenzamidine	4,4'-[pentane-1,5-diylbis(oxy)]dibenzenecarboximidamide	340.41950	NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1	pentamidine	Pentamidine		chebi:46786		wikipedia	Pentamidine;	;lincs	LSM-4540;	;kegg	C07420	D08333;	;formula	C19H24N4O2	340.41950;	;beilstein	3159790;	;patent	EP975608	GB507565	US2006235001	US2008167296	US7115665	US2394003	US2008214569;	;pdbechem	PNT;	;reaxys	3159790;	;cas	100-33-4;	;hmdb	HMDB14876;	;drugbank	DB00738;	;pmid	19966562	15711592	22093811	11438428	22046004	14603035	22200378	22327112	18971316
chebi:87104				4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid		acid red 26 (free acid form)	InChI=1S/C18H16N2O7S2/c1-10-3-6-15(11(2)7-10)19-20-17-14-5-4-13(28(22,23)24)8-12(14)9-16(18(17)21)29(25,26)27/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)	C18H16N2O7S2	1-(2,4-Xylylazo)-2-naphthol-3,6-disulfonic acid	YYYARFHFWYKNLF-UHFFFAOYSA-N	Ponceau MX	4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid	436.45900	Cc1ccc(N=Nc2c(O)c(cc3cc(ccc23)S(O)(=O)=O)S(O)(=O)=O)c(C)c1		chebi:36336		cas	7481-49-4;	;pmid	4308811	888149	5971935	5975243	5351707	5732320	5962926	888148;	;formula	C18H16N2O7S2;	;reaxys	728148
chebi:115712				2-[[2-[[4-(2-methoxyethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]-4-methyl-5-thiazolecarboxylic acid ethyl ester		491.587	C21H25N5O5S2	CCOC(=O)C1=C(N=C(S1)NC(=O)CSC2=NN=C(N2CCOC)C3=CC=C(C=C3)OC)C	InChI=1S/C21H25N5O5S2/c1-5-31-19(28)17-13(2)22-20(33-17)23-16(27)12-32-21-25-24-18(26(21)10-11-29-3)14-6-8-15(30-4)9-7-14/h6-9H,5,10-12H2,1-4H3,(H,22,23,27)	KFOPCWIEXWDMIY-UHFFFAOYSA-N				lincs	LSM-27169;	;formula	C21H25N5O5S2
chebi:16013		chebi:12087	chebi:2014	chebi:20523		5-(3,4-diacetoxybut-1-ynyl)-2,2'-bithiophene		C16H14O4S2	1-(2,2'-bithien-5-yl)but-1-yne-3,4-diyl diacetate	5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene	RGIIXLVKXLFDLP-UHFFFAOYSA-N	InChI=1S/C16H14O4S2/c1-11(17)19-10-13(20-12(2)18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,13H,10H2,1-2H3	CC(=O)OCC(OC(C)=O)C#Cc1ccc(s1)-c1cccs1	334.41196		chebi:47622	chebi:73474		beilstein	1326783;	;kegg	C04606;	;formula	C16H14O4S2
chebi:6995				morellin		InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10-/t19-,23+,32+,33-/m1/s1	Morellin	C33H36O7	[H][C@@]12C[C@@]3([H])C(C)(C)O[C@@](C\\C=C(\\C)C=O)(C1=O)[C@]31Oc3c(CC=C(C)C)c4OC(C)(C)C=Cc4c(O)c3C(=O)C1=C2	544.63470	COQAPWLZSHQTKA-MSDOJSJISA-N	(2Z)-4-[(1R,3aS,5S,14aS)-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methylbut-2-en-1-yl)-7,15-dioxo-3a,4,5,7-tetrahydro-3H,11H-1,5-methanofuro[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-methylbut-2-enal		chebi:3992	chebi:17478	chebi:37407		kegg	C10085;	;hmdb	HMDB30794;	;formula	C33H36O7;	;cas	1183-12-6;	;pmid	8835458	15997152	4957368	17534879	6062424;	;knapsack	C00002967;	;reaxys	11159084
chebi:109254				2-[1-chloro-2-(3-fluorophenyl)ethenyl]-7-(trifluoromethyl)-1H-quinazolin-4-one		WACXMKNYUWMODN-UHFFFAOYSA-N	InChI=1S/C17H9ClF4N2O/c18-13(7-9-2-1-3-11(19)6-9)15-23-14-8-10(17(20,21)22)4-5-12(14)16(25)24-15/h1-8H,(H,23,24,25)	368.713	C1=CC(=CC(=C1)F)C=C(C2=NC(=O)C3=C(N2)C=C(C=C3)C(F)(F)F)Cl	C17H9ClF4N2O				lincs	LSM-20651;	;formula	C17H9ClF4N2O
chebi:69496				Sphaeropsidin D		RGMZNUAVQHIGNL-WSFBEDDRSA-N	C20H26O6	[H][C@]12C(C)(C)CCC[C@@]11C(=O)O[C@]2(O)C(=O)C2=C[C@](C)(C[C@@H](O)[C@]12O)C=C	InChI=1S/C20H26O6/c1-5-17(4)9-11-13(22)20(25)14-16(2,3)7-6-8-18(14,15(23)26-20)19(11,24)12(21)10-17/h5,9,12,14,21,24-25H,1,6-8,10H2,2-4H3/t12-,14+,17-,18+,19+,20-/m1/s1	9alpha,11alpha-dihydroxy-7-oxopimara-8(14),15-dien-20-oic acid 6,20-lactone	362.41680		chebi:37581		pmid	21999655	22124378;	;formula	C20H26O6
chebi:116980				N-(2-furanylmethyl)-1-[2-(2-hydroxyethoxy)ethyl]-2-imino-10-methyl-5-oxo-3-dipyrido[3,4-c:1',2'-f]pyrimidinecarboxamide		C22H23N5O5	FYEXFOBMGHTSRB-UHFFFAOYSA-N	437.449	CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCOCCO)C(=O)NCC4=CC=CO4	InChI=1S/C22H23N5O5/c1-14-4-2-6-27-19(14)25-20-17(22(27)30)12-16(18(23)26(20)7-10-31-11-8-28)21(29)24-13-15-5-3-9-32-15/h2-6,9,12,23,28H,7-8,10-11,13H2,1H3,(H,24,29)				lincs	LSM-28428;	;formula	C22H23N5O5
chebi:132783				beta-D-glucosyl-(1<->1')-N-henicosanoyl-14-methylhexadecasphingosine		GlcCer 38:1;3	N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxy-14-methylhexadec-4-en-2-yl]henicosanamide	ROXLYTQRUNLNOO-UFIZBFMESA-N	GlcCer(d17:1;3/21:0)	beta-D-glucosyl-(1<->1')-N-henicosanoyl-14-methylhexadecasphing-4-enine	InChI=1S/C44H85NO8/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-40(48)45-37(35-52-44-43(51)42(50)41(49)39(34-46)53-44)38(47)32-29-26-23-21-20-22-25-28-31-36(3)5-2/h29,32,36-39,41-44,46-47,49-51H,4-28,30-31,33-35H2,1-3H3,(H,45,48)/b32-29+/t36?,37-,38+,39+,41+,42-,43+,44+/m0/s1	C44H85NO8	HexCer(d17:1;3/21:0)	756.149	C(CCCCCC(CC)C)CC\\C=C\\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO	HexCer 38:1;3		chebi:83264		pmid	23894595;	;formula	C44H85NO8
chebi:26864				technetium dioxide		TcO2	CVKJXWOUXWRRJT-UHFFFAOYSA-N	O2Tc	InChI=1S/2O.Tc	O=[Tc]=O	129.99880	technetium dioxide	technetium(IV) oxide				cas	12036-16-7;	;um-bbd_compid	c0787;	;gmelin	873611;	;formula	O2Tc
chebi:129636				N-[[(4R,5S)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide		C26H33FN2O6S2	InChI=1S/C26H33FN2O6S2/c1-18-15-29(19(2)17-30)37(33,34)26-13-8-21(20-6-4-5-7-20)14-24(26)35-25(18)16-28(3)36(31,32)23-11-9-22(27)10-12-23/h6,8-14,18-19,25,30H,4-5,7,15-17H2,1-3H3/t18-,19+,25-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	CZHSEBKISOBDGL-HHJKRLRDSA-N	552.682		chebi:35358		lincs	LSM-41187;	;formula	C26H33FN2O6S2
chebi:100697				(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(4-methoxyphenyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		InChI=1S/C29H32F3N3O4S/c1-28(2,3)40(38)35-16-21-15-23(27(37)33-17-29(30,31)32)34-26(25(21)24(35)12-13-36)20-7-5-6-19(14-20)18-8-10-22(39-4)11-9-18/h5-11,14-15,24,36H,12-13,16-17H2,1-4H3,(H,33,37)/t24-,40-/m0/s1	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)OC)C(=O)NCC(F)(F)F	KLCJYDRSSANISD-KHMLVVKISA-N	575.644	C29H32F3N3O4S				lincs	LSM-12071;	;formula	C29H32F3N3O4S
chebi:30866				(R)-dihydroorotic acid		(R)-4,5-dihydroorotic acid	InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m1/s1	158.11222	UFIVEPVSAGBUSI-UWTATZPHSA-N	(4R)-2,6-dioxohexahydropyrimidine-4-carboxylic acid	OC(=O)[C@H]1CC(=O)NC(=O)N1	4,5-dihydro-D-orotic acid	C5H6N2O4		chebi:30865		beilstein	83958;	;formula	C5H6N2O4
chebi:65042				agroclavine(1+)		(6aR,10aR)-7,9-dimethyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-7-ium	XJOOMMHNYOJWCZ-UKRRQHHQSA-O	[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C=C(C)C[NH+]2C	agroclavine	6,8-dimethyl-8,9-didehydroergolin-6-ium	InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/p+1/t13-,15-/m1/s1	C16H19N2	239.33550				metacyc	CPD-12357;	;formula	C16H19N2
chebi:83726				medium-chain 2,3-trans-enoyl CoA(4-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\[*]	816.54400	a medium-chain trans-2,3-didehydroacyl-CoA	C24H33N7O17P3SR		chebi:58856		formula	C24H33N7O17P3SR
chebi:34998				teicoplanin A2-5		34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-(2-deoxy-2-((9-methyl-1-oxodecyl)amino)-beta-D-glucopyranosyl)-42-O-alpha-D-mannopyranosylristomycin A aglycone	InChI=1S/C89H99Cl2N9O33/c1-34(2)9-7-5-4-6-8-10-61(109)95-69-75(114)72(111)59(32-102)130-88(69)133-79-56-26-41-27-57(79)127-53-18-14-39(24-48(53)91)78(132-87-68(93-35(3)104)74(113)71(110)58(31-101)129-87)70-85(122)99-67(86(123)124)46-29-43(106)30-55(128-89-77(116)76(115)73(112)60(33-103)131-89)62(46)45-23-38(13-15-50(45)107)64(82(119)100-70)97-84(121)66(41)98-83(120)65-40-21-42(105)28-44(22-40)125-54-25-37(12-16-51(54)108)63(92)81(118)94-49(80(117)96-65)20-36-11-17-52(126-56)47(90)19-36/h11-19,21-30,34,49,58-60,63-78,87-89,101-103,105-108,110-116H,4-10,20,31-33,92H2,1-3H3,(H,93,104)(H,94,118)(H,95,109)(H,96,117)(H,97,121)(H,98,120)(H,99,122)(H,100,119)(H,123,124)/t49-,58-,59-,60-,63-,64-,65+,66-,67+,68-,69-,70+,71-,72-,73-,74-,75-,76+,77+,78-,87+,88+,89+/m1/s1	34-O-[2-(acetamido)-2-deoxy-beta-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-{2-deoxy-2-[(9-methyl-1-oxodecyl)amino]-beta-D-glucopyranosyl}-42-O-alpha-D-mannopyranosylristomycin A aglycone	C89H99Cl2N9O33	Teicoplanin A2-5	FHBQKTSCJKPYIO-RLDSMAAISA-N	1893.68500	Teichomycin A2 factor 5	CC(C)CCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl		chebi:34994		cas	91032-38-1;	;kegg	C13612;	;reaxys	6995322	7509352;	;formula	C89H99Cl2N9O33
chebi:15690		chebi:1290	chebi:11659	chebi:19797		20-hydroxy-3-oxopregn-4-en-21-al		20-hydroxy-3-oxopregn-4-en-21-al	InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11-12,15-19,24H,3-10H2,1-2H3/t15-,16-,17-,18+,19?,20-,21-/m0/s1	20-Hydroxy-3-oxopregn-4-en-21-al	C21H30O3	[H]C(=O)C(O)[C@H]1CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C	HIXLXYQKUSOMDM-FYGMKCHKSA-N	330.46110		chebi:131565	chebi:36886	chebi:47788		kegg	C04108;	;formula	C21H30O3
chebi:105059				6-phenyl-3-(2-pyridinyl)-1,2,4-triazine		C14H10N4	234.257	AUTKUCVVRPJBCM-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=CN=C(N=N2)C3=CC=CC=N3	InChI=1S/C14H10N4/c1-2-6-11(7-3-1)13-10-16-14(18-17-13)12-8-4-5-9-15-12/h1-10H				lincs	LSM-16422;	;formula	C14H10N4
chebi:126615				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	519.612	LOSHTFMJKXKCOQ-SAHWJRBASA-N	InChI=1S/C25H33N3O7S/c1-16-11-28(17(2)14-29)25(30)19-6-5-7-20(26-36(4,31)32)24(19)35-23(16)13-27(3)12-18-8-9-21-22(10-18)34-15-33-21/h5-10,16-17,23,26,29H,11-15H2,1-4H3/t16-,17+,23-/m1/s1	C25H33N3O7S		chebi:35358		lincs	LSM-38178;	;formula	C25H33N3O7S
chebi:107714				2-[[2-(3,4-dimethoxyphenyl)-5-methyl-4-oxazolyl]methylsulfinyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide		CC1=C(N=C(O1)C2=CC(=C(C=C2)OC)OC)CS(=O)CC(=O)NC3CCCC4=CC=CC=C34	BUYHNGPKNHGENZ-UHFFFAOYSA-N	468.567	InChI=1S/C25H28N2O5S/c1-16-21(27-25(32-16)18-11-12-22(30-2)23(13-18)31-3)14-33(29)15-24(28)26-20-10-6-8-17-7-4-5-9-19(17)20/h4-5,7,9,11-13,20H,6,8,10,14-15H2,1-3H3,(H,26,28)	C25H28N2O5S				lincs	LSM-19093;	;formula	C25H28N2O5S
chebi:114043				N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide		InChI=1S/C27H32N4O5S/c1-19-15-31(20(2)17-32)37(34,35)26-10-9-22(23-13-28-18-29-14-23)12-24(26)36-25(19)16-30(3)27(33)11-21-7-5-4-6-8-21/h4-10,12-14,18-20,25,32H,11,15-17H2,1-3H3/t19-,20+,25-/m1/s1	C27H32N4O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@@H](C)CO	LQAOJDLPUWWIJF-OHUGHZGNSA-N	524.634				lincs	LSM-25475;	;formula	C27H32N4O5S
chebi:66089				isosecotanapartholide		InChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h10-11,14,17H,2,4-6H2,1,3H3/t10-,11-,14-/m0/s1	C15H18O5	(4S,5S)-5-[(3S)-3-hydroxy-2-methyl-5-oxocyclopent-1-en-1-yl]-3-methylidene-4-(3-oxobutyl)dihydrofuran-2(3H)-one	XXYRTFCLQHKIDU-MJVIPROJSA-N	CC(=O)CC[C@@H]1[C@H](OC(=O)C1=C)C1=C(C)[C@@H](O)CC1=O	278.30040		chebi:51867	chebi:51689	chebi:37667	chebi:35681	chebi:22950		reaxys	6521695;	;formula	C15H18O5;	;pmid	12735688
chebi:101401				N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(phenylmethyl)sulfonylamino]-2-oxanyl]ethyl]cyclobutanecarboxamide		FGKXCNJDDMNFOM-GUDVDZBRSA-N	C20H30N2O5S	C1CC(C1)C(=O)NCC[C@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)CC3=CC=CC=C3	410.529	InChI=1S/C20H30N2O5S/c23-13-19-18(22-28(25,26)14-15-5-2-1-3-6-15)10-9-17(27-19)11-12-21-20(24)16-7-4-8-16/h1-3,5-6,16-19,22-23H,4,7-14H2,(H,21,24)/t17-,18-,19-/m1/s1				lincs	LSM-12764;	;formula	C20H30N2O5S
chebi:103486				1-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C32H49N5O5	583.763	YBLKRDGTGIUFGT-DNHJLFCISA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	InChI=1S/C32H49N5O5/c1-22(2)34-32(40)35-27-10-11-29-28(17-27)31(39)37(24(4)21-38)18-23(3)30(41-16-8-7-9-25(5)42-29)20-36(6)19-26-12-14-33-15-13-26/h10-15,17,22-25,30,38H,7-9,16,18-21H2,1-6H3,(H2,34,35,40)/t23-,24-,25-,30+/m0/s1		chebi:24995		lincs	LSM-14830;	;formula	C32H49N5O5
chebi:131531				pyridoxamine hydrochloride		InChI=1S/C8H12N2O2.ClH/c1-5-8(12)7(2-9)6(4-11)3-10-5;/h3,11-12H,2,4,9H2,1H3;1H	Pyridoxamine HCl	pyridoxamine monohydrochloride	4-(Aminomethyl)-5-hydroxy-6-methyl-3-pyridinemethanol hydrochloride	C8H13ClN2O2	C1(O)=C(C)N=CC(CO)=C1CN.Cl	[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methanaminium chloride	204.654	4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride	PFIPZKASKUWLHH-UHFFFAOYSA-N				cas	5103-96-8;	;wikipedia	Pyridoxamine;	;reaxys	3709145;	;formula	C8H13ClN2O2
chebi:88530				DG(18:0/18:1(11Z)/0:0)		Diacylglycerol(18:0/18:1n7)	Diacylglycerol	DAG(36:1)	Diglyceride	1-Stearoyl-2-vaccenoyl-sn-glycerol	YJORXFQCYXMMHL-KDKAWYBRSA-N	Diacylglycerol(36:1)	Diacylglycerol(18:0/18:1)	Diacylglycerol(18:0/18:1w7)	(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate	DG(36:1)	DAG(18:0/18:1w7)	C39H74O5	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])O	InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,37,40H,3-13,15,17-36H2,1-2H3/b16-14-/t37-/m0/s1	DG(18:0/18:1w7)	DG(18:0/18:1)	DAG(18:0/18:1)	DAG(18:0/18:1n7)	DG(18:0/18:1n7)	623.003		chebi:18035		hmdb	HMDB07159;	;pmid	20671299;	;formula	C39H74O5
chebi:113999				4-cyano-N-[[(2R,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C#N)[C@H](C)CO	C28H29FN4O5S	InChI=1S/C28H29FN4O5S/c1-18-15-33(19(2)17-34)28(35)25-12-22(21-5-4-6-23(29)11-21)14-31-27(25)38-26(18)16-32(3)39(36,37)24-9-7-20(13-30)8-10-24/h4-12,14,18-19,26,34H,15-17H2,1-3H3/t18-,19+,26-/m0/s1	VPMPMBMAXPBCKB-ANSQWYIGSA-N	552.619				lincs	LSM-25431;	;formula	C28H29FN4O5S
chebi:82186				Chlorbufam		223.65600	ULBXWWGWDPVHAO-UHFFFAOYSA-N	CC(OC(=O)Nc1cccc(Cl)c1)C#C	InChI=1S/C11H10ClNO2/c1-3-8(2)15-11(14)13-10-6-4-5-9(12)7-10/h1,4-8H,2H3,(H,13,14)	C11H10ClNO2		chebi:23003		cas	1967-16-4;	;kegg	C19060;	;formula	C11H10ClNO2
chebi:127139				LSM-38701		446.539	C27H30N2O4	MKLNWWORQJMXBN-RDGATRHJSA-N	CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)C4=CC5=C(C=C4)OCO5)CC6CC6)CO	InChI=1S/C27H30N2O4/c1-2-3-18-6-8-20(9-7-18)25-22(14-30)29(13-19-4-5-19)27(25)15-28(16-27)26(31)21-10-11-23-24(12-21)33-17-32-23/h2-3,6-12,19,22,25,30H,4-5,13-17H2,1H3/t22-,25+/m1/s1				lincs	LSM-38701;	;formula	C27H30N2O4
chebi:119590				2-(dimethylamino)-N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		NALQGZGZTMNLHT-FGSXEWAUSA-N	C24H34N4O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO	490.618	InChI=1S/C24H34N4O5S/c1-17-13-28(18(2)16-29)34(31,32)23-7-6-20(19-8-10-25-11-9-19)12-21(23)33-22(17)14-27(5)24(30)15-26(3)4/h6-12,17-18,22,29H,13-16H2,1-5H3/t17-,18+,22+/m1/s1				lincs	LSM-31036;	;formula	C24H34N4O5S
chebi:9443				tephrowatsin A		COc1cc(OC)c2[C@H](O)C[C@H](Oc2c1CC=C(C)C)c1ccccc1	354.43940	(2S,4R)-5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-ol	InChI=1S/C22H26O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,17-18,23H,11-12H2,1-4H3/t17-,18+/m1/s1	C22H26O4	ADIMMCHZVYYGPW-MSOLQXFVSA-N	(2S,4R)-5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-chromen-4-ol		chebi:72585		kegg	C09970;	;formula	C22H26O4;	;lipid_maps_instance	LMPK12020160;	;cas	97640-79-4;	;reaxys	6575448;	;knapsack	C00001009
chebi:68160				(+)-(8S,8'R)-3',4,4'-trihydroxy-5,5'-dimethoxylignan		QGQBCKHIRCELEH-QWHCGFSZSA-N	346.41740	COc1cc(C[C@H](C)[C@H](C)Cc2cc(O)c(O)c(OC)c2)ccc1O	5-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-3-methoxybenzene-1,2-diol	InChI=1S/C20H26O5/c1-12(7-14-5-6-16(21)18(10-14)24-3)13(2)8-15-9-17(22)20(23)19(11-15)25-4/h5-6,9-13,21-23H,7-8H2,1-4H3/t12-,13+/m0/s1	C20H26O5		chebi:25235		pmid	21627109;	;formula	C20H26O5;	;reaxys	21646974
chebi:36197				pyrandicarboxylic acid		pyrandicarboxylic acids		chebi:35692		formula	
chebi:33686				dihelide(1-)		TUONMHFMKUTRCM-UHFFFAOYSA-N	He2(-)	He2	InChI=1S/He2/c1-2/q-1	[He2](-)	dihelide(1-)	[He][He-]	8.00520		chebi:33687		gmelin	141165;	;formula	He2
chebi:115374				N-[(5R,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide		FHVMFMOLSIFJFC-MVYHEMRASA-N	InChI=1S/C28H36FN3O4/c1-18-14-32(15-20-9-10-20)19(2)17-36-25-13-21(30-27(33)22-7-5-6-8-24(22)29)11-12-23(25)28(34)31(3)16-26(18)35-4/h5-8,11-13,18-20,26H,9-10,14-17H2,1-4H3,(H,30,33)/t18-,19+,26+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	497.603	C28H36FN3O4		chebi:24995		lincs	LSM-26831;	;formula	C28H36FN3O4
chebi:31075				2,5-Dichloro-carboxymethylenebut-2-en-4-olide		208.984	C6H2Cl2O4	2,5-Dichloro-carboxymethylenebut-2-en-4-olide	InChI=1S/C6H2Cl2O4/c7-2-1-3(12-6(2)11)4(8)5(9)10/h1H,(H,9,10)/b4-3+	XJQKWSUIZRECMR-ONEGZZNKSA-N	OC(=O)C(\\Cl)=C1OC(=O)C(Cl)=C/1		chebi:50523		kegg	C12834;	;formula	C6H2Cl2O4
chebi:41512				[7-(2-\{4-[(2S)-2-(\{[(3R)-1-carbamimidoylpiperidin-3-yl]acetyl\}amino)-3-methoxy-3-oxopropyl]phenyl\}ethyl)-1H-indol-3-yl](oxo)acetic acid		[H]OC(=O)C(=O)c1c([H])n([H])c2c(c([H])c([H])c([H])c12)C([H])([H])C([H])([H])c1c([H])c([H])c(c([H])c1[H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])[C@]1([H])C([H])([H])N(\\C(N([H])[H])=N\\[H])C([H])([H])C([H])([H])C1([H])[H])C(=O)OC([H])([H])[H]	C30H35N5O6	561.62900	YRVAENMKEUHMEX-YKSBVNFPSA-N	2-[2-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-ACETYLAMINO]-3-{4-[2-(3-OXALYL-1H-INDOL-7-YL)ETHYL]-PHENYL}-PROPIONIC ACID METHYL ESTER	[7-(2-{4-[(2S)-2-({[(3R)-1-carbamimidoylpiperidin-3-yl]acetyl}amino)-3-methoxy-3-oxopropyl]phenyl}ethyl)-1H-indol-3-yl](oxo)acetic acid	InChI=1S/C30H35N5O6/c1-41-29(40)24(34-25(36)15-20-4-3-13-35(17-20)30(31)32)14-19-9-7-18(8-10-19)11-12-21-5-2-6-22-23(16-33-26(21)22)27(37)28(38)39/h2,5-10,16,20,24,33H,3-4,11-15,17H2,1H3,(H3,31,32)(H,34,36)(H,38,39)/t20-,24+/m1/s1		chebi:24803		pdbechem	CMM;	;formula	C30H35N5O6
chebi:105914				5-bromo-N-(2,4-dichlorophenyl)-2-furancarboxamide		334.981	C11H6BrCl2NO2	C1=CC(=C(C=C1Cl)Cl)NC(=O)C2=CC=C(O2)Br	InChI=1S/C11H6BrCl2NO2/c12-10-4-3-9(17-10)11(16)15-8-2-1-6(13)5-7(8)14/h1-5H,(H,15,16)	WLGDEQDNCRILHR-UHFFFAOYSA-N				lincs	LSM-17275;	;formula	C11H6BrCl2NO2
chebi:105618				3-(4-methylphenyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole		KIEHGMVRXGSIJJ-UHFFFAOYSA-N	CC1=CC=C(C=C1)C2=NN=C3N2N=C(S3)C4=CC=NC=C4	293.348	C15H11N5S	InChI=1S/C15H11N5S/c1-10-2-4-11(5-3-10)13-17-18-15-20(13)19-14(21-15)12-6-8-16-9-7-12/h2-9H,1H3				lincs	LSM-16981;	;formula	C15H11N5S
chebi:122067				3-[5-(4-methoxyphenyl)-1-propyl-2-pyrrolyl]propanoic acid		KLCKOWUTOXPCEW-UHFFFAOYSA-N	InChI=1S/C17H21NO3/c1-3-12-18-14(7-11-17(19)20)6-10-16(18)13-4-8-15(21-2)9-5-13/h4-6,8-10H,3,7,11-12H2,1-2H3,(H,19,20)	CCCN1C(=CC=C1C2=CC=C(C=C2)OC)CCC(=O)O	C17H21NO3	287.354				lincs	LSM-33510;	;formula	C17H21NO3
chebi:116548				N-(3-benzamidophenyl)-1,3-benzodioxole-5-carboxamide		C21H16N2O4	360.364	OCCIJDXNHRWVPF-UHFFFAOYSA-N	C1OC2=C(O1)C=C(C=C2)C(=O)NC3=CC=CC(=C3)NC(=O)C4=CC=CC=C4	InChI=1S/C21H16N2O4/c24-20(14-5-2-1-3-6-14)22-16-7-4-8-17(12-16)23-21(25)15-9-10-18-19(11-15)27-13-26-18/h1-12H,13H2,(H,22,24)(H,23,25)		chebi:22702		lincs	LSM-28003;	;formula	C21H16N2O4
chebi:80549				13,16,19-Docosatrienoic acid		InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)/b4-3+,7-6+,10-9+	334.53590	C22H38O2	(13E,16E,19E)-Docosa-13,16,19-trienoic acid	WBBQTNCISCKUMU-IUQGRGSQSA-N	CC\\C=C\\C\\C=C\\C\\C=C\\CCCCCCCCCCCC(O)=O		chebi:27283		kegg	C16534;	;formula	C22H38O2
chebi:85868				triacylglycerol 46:0		C49H94O6	TG(46:0)	779.2671	[*]C(=O)OCC(COC([*])=O)OC([*])=O	triacylglycerol(46:0)	TAG(46:0)		chebi:17855		formula	C49H94O6
chebi:71395				2-oxo-AMP(2-)		C10H12N5O8P	361.20470	2-oxo-5'-O-phosphonato-3-hydroadenosine	2-oxo-AMP	CGCGQFDYTLYDPF-UUOKFMHZSA-L	2-oxoadenosine-5'-monophosphate(2-)	InChI=1S/C10H14N5O8P/c11-7-4-8(14-10(18)13-7)15(2-12-4)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1	Nc1nc(=O)[nH]c2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O				reaxys	11047264;	;formula	C10H12N5O8P
chebi:108089				N-cyclohexyl-2-[(8-methoxy-6-oxo-3-benzo[c][1]benzopyranyl)oxy]acetamide		381.423	COC1=CC2=C(C=C1)C3=C(C=C(C=C3)OCC(=O)NC4CCCCC4)OC2=O	C22H23NO5	InChI=1S/C22H23NO5/c1-26-15-7-9-17-18-10-8-16(12-20(18)28-22(25)19(17)11-15)27-13-21(24)23-14-5-3-2-4-6-14/h7-12,14H,2-6,13H2,1H3,(H,23,24)	OVYJLQGRKUOMMA-UHFFFAOYSA-N				lincs	LSM-19466;	;formula	C22H23NO5
chebi:98919				(2R,3S,4R)-1-[cyclopentyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		284.354	RUNWFOIXOHBRTB-JYJNAYRXSA-N	C1CCC(C1)C(=O)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=CC=C3)CO	C17H20N2O2	InChI=1S/C17H20N2O2/c18-10-14-16(12-6-2-1-3-7-12)15(11-20)19(14)17(21)13-8-4-5-9-13/h1-3,6-7,13-16,20H,4-5,8-9,11H2/t14-,15-,16-/m0/s1				lincs	LSM-10298;	;formula	C17H20N2O2
chebi:545959		chebi:5758		homovanillic acid		COc1cc(CC(O)=O)ccc1O	InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)	(4-hydroxy-3-methoxyphenyl)acetic acid	2-(4-hydroxy-3-methoxyphenyl)acetic acid	HVA	Vanillacetic acid	C9H10O4	QRMZSPFSDQBLIX-UHFFFAOYSA-N	3-Methoxy-4-hydroxyphenylacetate	4-Hydroxy-3-methoxybenzeneacetic acid	Homovanillic acid	182.17330	3-Methoxy-4-hydroxyphenylacetic acid		chebi:25235	chebi:25384		wikipedia	Homovanillic_acid;	;kegg	C05582;	;hmdb	HMDB00118;	;formula	C9H10O4	182.17330;	;cas	306-08-1;	;reaxys	2213447;	;pmid	8353435	24007816	24423636	24416192	14688447;	;knapsack	C00029504;	;metacyc	CPD-7651
chebi:58704				3,3,3-tetraminium(4+)		InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2/p+4	ZAXCZCOUDLENMH-UHFFFAOYSA-R	[NH3+]CCC[NH2+]CCC[NH2+]CCC[NH3+]	norspermine	C9H28N4	192.34540	N,N'-bis(3-azaniumylpropyl)propane-1,3-bis(aminium)				gmelin	201520;	;formula	C9H28N4
chebi:27404		chebi:2002	chebi:20514	chebi:39961		5,6-dihydroxyindole		C8H7NO2	Oc1cc2cc[nH]c2cc1O	InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H	149.14672	5,6-Dihydroxyindole	Dopamine lutine	5,6-dihydroxyindole	SGNZYJXNUURYCH-UHFFFAOYSA-N	DHI	1H-indole-5,6-diol				cas	3131-52-0;	;drugbank	DB01811;	;kegg	C05578;	;formula	C8H7NO2
chebi:57618				FMNH2(2-)		C17H21N4O9P	YTNIXZGTHTVJBW-SCRDCRAPSA-L	FMNH2 dianion	1,5-dihydroriboflavin 5'-phosphate	456.34380	FMNH2	Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C	reduced flavin mononucleotide dianion	1-deoxy-1-(7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphonato-D-ribitol	reduced FMN dianion	InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1	reduced FMN(2-)				beilstein	6258176;	;formula	C17H21N4O9P
chebi:39013				(R)-sec-butylbenzene		134.21816	[(1R)-1-methylpropyl]benzene	ZJMWRROPUADPEA-SECBINFHSA-N	CC[C@@H](C)c1ccccc1	C10H14	InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m1/s1		chebi:35097		beilstein	4655610	2410137;	;formula	C10H14
chebi:126853				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		C30H30F3N3O5S	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO	InChI=1S/C30H30F3N3O5S/c1-20-17-36(21(2)19-37)29(38)26-15-23(10-9-22-11-13-24(14-12-22)30(31,32)33)16-34-28(26)41-27(20)18-35(3)42(39,40)25-7-5-4-6-8-25/h4-8,11-16,20-21,27,37H,17-19H2,1-3H3/t20-,21+,27-/m0/s1	601.639	HYHNGJQOQBBFBA-ISCCLHIJSA-N		chebi:35358		lincs	LSM-38416;	;formula	C30H30F3N3O5S
chebi:129287				(1S)-N-(2-fluorophenyl)-1'-[(2-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		LOOFBMLGKLQMBV-RUZDIDTESA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)C5=CC=CC=C5F)C(=O)NC6=CC=CC=C6F)CO	C30H28F2N4O4	InChI=1S/C30H28F2N4O4/c1-34-24-13-18(40-2)11-12-20(24)26-27(34)25(14-37)36(29(39)33-23-10-6-5-9-22(23)32)17-30(26)15-35(16-30)28(38)19-7-3-4-8-21(19)31/h3-13,25,37H,14-17H2,1-2H3,(H,33,39)/t25-/m1/s1	546.566				lincs	LSM-40838;	;formula	C30H28F2N4O4
chebi:62056				alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->3)-alpha-D-Rhap		C18H32O13	BJAJSBJJXYAWJW-NAVBLJQLSA-N	456.43890	InChI=1S/C18H32O13/c1-4-7(19)10(22)12(24)17(28-4)31-15-11(23)8(20)5(2)29-18(15)30-14-9(21)6(3)27-16(26)13(14)25/h4-26H,1-3H3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1	alpha-D-Rha-(1-2)-alpha-D-Rha-(1-3)-alpha-D-Rha	C[C@H]1O[C@H](O[C@@H]2[C@H](O[C@H](C)[C@@H](O)[C@@H]2O)O[C@H]2[C@H](O)[C@@H](C)O[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	alpha-D-Rha-(1->2)-alpha-D-Rha-(1->3)-alpha-D-Rha	6-deoxy-alpha-D-mannopyranosyl-(1->2)-6-deoxy-alpha-D-mannopyranosyl-(1->3)-6-deoxy-alpha-D-mannopyranose	alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->3)-alpha-D-rhamnopyranose				pmid	8932301;	;formula	C18H32O13
chebi:132602				phosphatidylethanolamine 42:9		Phosphatidylethanolamine(42:9)	PE(42:9)	269.146	PE 42:9	[C@@H](COC(=O)*)(COP(OCC[NH3+])(=O)[O-])OC(=O)*	C47H76NO8P		chebi:64612		formula	C47H76NO8P
chebi:108710				3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-10-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		613.680	InChI=1S/C34H36FN5O5/c1-21-18-40(22(2)20-41)32(42)27-11-7-13-29(38-33(43)37-28-12-6-9-23-8-4-5-10-26(23)28)31(27)45-30(21)19-39(3)34(44)36-25-16-14-24(35)15-17-25/h4-17,21-22,30,41H,18-20H2,1-3H3,(H,36,44)(H2,37,38,43)/t21-,22-,30-/m1/s1	C34H36FN5O5	INJMWLLCIWTMDU-NPKFRGRUSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)C(=O)NC5=CC=C(C=C5)F)[C@H](C)CO				lincs	LSM-20109;	;formula	C34H36FN5O5
chebi:69331				(1S,2S,5R,6S,7R,8S,10R)-6-acetoxy-2-methoxy-4-oxopseudoguai-11(13)-en-12,8-olide		(3aR,4S,4aR,7S,7aS,8R,9aS)-7-methoxy-4a,8-dimethyl-3-methylidene-2,5-dioxododecahydroazuleno[6,5-b]furan-4-yl acetate	336.37960	InChI=1S/C18H24O6/c1-8-6-11-14(9(2)17(21)24-11)16(23-10(3)19)18(4)13(20)7-12(22-5)15(8)18/h8,11-12,14-16H,2,6-7H2,1,3-5H3/t8-,11+,12+,14-,15-,16+,18-/m1/s1	IVGBVLQEASLHGO-PIALLGAOSA-N	C18H24O6	CO[C@H]1CC(=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)C(=C)[C@H]1[C@@H]2OC(C)=O		chebi:76704	chebi:37581	chebi:25698	chebi:47622	chebi:3992		pmid	21894898;	;formula	C18H24O6;	;reaxys	21902561
chebi:8612				psicofuranin		297.268	C11H15N5O5	Angustmycin C	BNZYRKVSCLSXSJ-IOSLPCCCSA-N	InChI=1S/C11H15N5O5/c12-9-6-10(14-3-13-9)16(4-15-6)11(2-18)8(20)7(19)5(1-17)21-11/h3-5,7-8,17-20H,1-2H2,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1	Nc1ncnc2n(cnc12)[C@]1(CO)O[C@H](CO)[C@@H](O)[C@H]1O	Psicofuranin		chebi:26394		cas	1874-54-0;	;kegg	C05342;	;knapsack	C00018666;	;formula	C11H15N5O5
chebi:66448				scutebarbatine H		(1R,2S,3R,4S,4aS,8aR)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(2R)-6-oxo-2,3,4,6-tetrahydrofuro[3,4-b]furan-2-yl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl pyridine-3-carboxylate	InChI=1S/C26H31NO7/c1-14-7-5-9-17-24(14,2)21(34-22(29)15-8-6-10-27-12-15)20(28)26(4,31)25(17,3)18-11-16-13-32-23(30)19(16)33-18/h6-8,10,12,17-18,20-21,28,31H,5,9,11,13H2,1-4H3/t17-,18+,20-,21-,24-,25-,26-/m0/s1	CC1=CCC[C@@H]2[C@@](C)([C@H]3CC4=C(O3)C(=O)OC4)[C@@](C)(O)[C@@H](O)[C@H](OC(=O)c3cccnc3)[C@@]12C	469.52680	ADBRHQRSKHISPR-JYNQJKKPSA-N	C26H31NO7		chebi:49193		pmid	17666848;	;formula	C26H31NO7
chebi:7528				netilmycin		475.57974	(1S,2S,3R,4S,6R)-4-amino-3-[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yloxy]-6-(ethylamino)-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside	1-N-Ethylsisomicin	ZBGPYVZLYBDXKO-HILBYHGXSA-N	Netilmicin	C21H41N5O7	InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)15(28)17(13)33-20-21(2,29)18(25-3)14(27)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15+,16-,17+,18-,19-,20-,21-/m1/s1	CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@H](O)[C@@H](NC)[C@@]1(C)O	O-3-Deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1-4))-2-deoxy-N(1)-ethyl-D-streptamine				cas	56391-56-1;	;drugbank	DB00955;	;kegg	C07657	D08268;	;formula	C21H41N5O7
chebi:69307				cassiatannin A		1153.00870	MIKRORKCMXNOCX-IATHEQPCSA-N	C60H48O24	(2R,3R,4S,8S,14R,15R)-2,8-bis(3,4-dihydroxyphenyl)-6-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H,8H,14H-8,14-methano-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13,15-pentol	InChI=1S/C60H48O24/c61-23-13-35(72)41-39(15-23)80-54(20-2-6-27(64)32(69)10-20)51(77)44(41)48-50(76)47-45(43-37(74)18-30(67)25-17-38(75)53(81-56(25)43)19-1-5-26(63)31(68)9-19)52(78)55(21-3-7-28(65)33(70)11-21)82-57(47)49-46-42-36(73)14-24(62)16-40(42)83-60(59(46)79,84-58(48)49)22-4-8-29(66)34(71)12-22/h1-16,18,38,44-46,51-55,59,61-79H,17H2/t38-,44+,45-,46+,51+,52+,53+,54+,55+,59+,60-/m0/s1	O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)c([C@@H]3[C@@H](O)[C@H](Oc5cc(O)cc(O)c35)c3ccc(O)c(O)c3)c3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1				pmid	21875098;	;formula	C60H48O24;	;reaxys	20000364
chebi:53035				octadecaprenyl diphosphate		C90H148O7P2	InChI=1S/C90H148O7P2/c1-73(2)37-20-38-74(3)39-21-40-75(4)41-22-42-76(5)43-23-44-77(6)45-24-46-78(7)47-25-48-79(8)49-26-50-80(9)51-27-52-81(10)53-28-54-82(11)55-29-56-83(12)57-30-58-84(13)59-31-60-85(14)61-32-62-86(15)63-33-64-87(16)65-34-66-88(17)67-35-68-89(18)69-36-70-90(19)71-72-96-99(94,95)97-98(91,92)93/h37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71H,20-36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72H2,1-19H3,(H,94,95)(H2,91,92,93)	1404.08140	3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71-octadecamethyldoheptaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70-octadecaen-1-yl trihydrogen diphosphate	WNICBRGZOCTJGZ-UHFFFAOYSA-N	[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C		chebi:37531		formula	C90H148O7P2
chebi:38825				tetrafluoromethane		perfluoromethane	tetrafluorocarbon	InChI=1S/CF4/c2-1(3,4)5	tetrafluoromethane	Tetrafluormethan	Freon 14	TXEYQDLBPFQVAA-UHFFFAOYSA-N	Tetrafluorkohlenstoff	FC(F)(F)F	88.00431	Halon 14	tetrafluoridocarbon	carbon tetrafluoride	CF4				cas	75-73-0;	;beilstein	1697288;	;gmelin	2016;	;formula	CF4
chebi:111095				1-(3,5-dimethyl-4-isoxazolyl)-3-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C28H43N5O6	OIOMLIQJBPNRTR-ANWNFGLHSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CNC	545.672	InChI=1S/C28H43N5O6/c1-17-15-33(18(2)16-34)27(35)23-13-22(30-28(36)31-26-20(4)32-39-21(26)5)10-11-24(23)38-19(3)9-7-8-12-37-25(17)14-29-6/h10-11,13,17-19,25,29,34H,7-9,12,14-16H2,1-6H3,(H2,30,31,36)/t17-,18+,19+,25-/m1/s1		chebi:24995		lincs	LSM-22538;	;formula	C28H43N5O6
chebi:53398				poly(4-azidomethylstyrene)		poly{1-[4-(azidomethyl)phenyl]ethylene}	poly(4-azidomethyl styrene)	poly[1-(azidomethyl)-4-ethenylbenzene]	(C9H9N3)n				formula	(C9H9N3)n
chebi:130802				1-[(2S,3R)-1-acetyl-2-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]-1,6-diazaspiro[3.3]heptan-6-yl]-1-propanone		InChI=1S/C24H28N2O4/c1-4-22(29)25-14-24(15-25)23(20(13-27)26(24)16(2)28)18-11-9-17(10-12-18)19-7-5-6-8-21(19)30-3/h5-12,20,23,27H,4,13-15H2,1-3H3/t20-,23-/m1/s1	KZRZKNFRJHUJFY-NFBKMPQASA-N	CCC(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)C)CO)C3=CC=C(C=C3)C4=CC=CC=C4OC	408.491	C24H28N2O4				lincs	LSM-42351;	;formula	C24H28N2O4
chebi:65328				L-xylose		C10H15O5	150.12990		chebi:18222		formula	C10H15O5
chebi:36532				2,3-dihydroxy-2-methylpropanoic acid		InChI=1S/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)	C4H8O4	DGADNPLBVRLJGD-UHFFFAOYSA-N	CC(O)(CO)C(O)=O	alpha,beta-dihydroxyisobutyric acid	Propanoic acid, 2,3-dihydroxy-2-methyl-	2,3-dihydroxy-2-methylpropionic acid	120.10392	2,3-dihydroxy-2-methylpropanoic acid		chebi:35972		beilstein	1702552;	;cas	21620-60-0;	;formula	C4H8O4
chebi:3130				bitertanol		1-(4-Phenylphenoxy)-1-(1,2,4-triazole-1)-3,3-dimethylbutan-2-ol	beta-([1,1'-biphenyl]-4-yloxy)-alpha-tert-butyl-1H-1,2,4-triazol-1-ethanol	C20H23N3O2	1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol	beta-((1,1'-Biphenyl)-4-yloxy)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol	337.41550				cas	55179-31-2;	;pesticides	bitertanol;	;pmid	11504204	16971034	9850587	8413077	8540615;	;formula	C20H23N3O2;	;reaxys	620948
chebi:116677				5-(benzenesulfonyl)-4-(2,6-dimethylphenoxy)-2-phenylpyrimidine		416.494	CC1=C(C(=CC=C1)C)OC2=NC(=NC=C2S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4	C24H20N2O3S	InChI=1S/C24H20N2O3S/c1-17-10-9-11-18(2)22(17)29-24-21(30(27,28)20-14-7-4-8-15-20)16-25-23(26-24)19-12-5-3-6-13-19/h3-16H,1-2H3	RHIMXBAPHQHSSP-UHFFFAOYSA-N		chebi:35618		lincs	LSM-28132;	;formula	C24H20N2O3S
chebi:42848				(5Z)-3-benzyl-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-thioxo-1,3-thiazolidin-4-one		ZTWBCEZQPRYIGY-ZROIWOOFSA-N	(Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE	(5Z)-3-benzyl-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-thioxo-1,3-thiazolidin-4-one	372.42026	C17H12N2O4S2	InChI=1S/C17H12N2O4S2/c20-15-12(7-4-8-13(15)19(22)23)9-14-16(21)18(17(24)25-14)10-11-5-2-1-3-6-11/h1-9,20H,10H2/b14-9-	[H]Oc1c(c([H])c([H])c([H])c1[N+]([O-])=O)C(\\[H])=C1/SC(=S)N(C1=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]				pdbechem	GN8;	;formula	C17H12N2O4S2
chebi:121063				2-(2-fluoroanilino)-3-pyridinecarboxylic acid [2-[(1,1-dioxo-3-thiolanyl)-methylamino]-2-oxoethyl] ester		CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)C2=C(N=CC=C2)NC3=CC=CC=C3F	NIHXOKKSLJWZOK-UHFFFAOYSA-N	InChI=1S/C19H20FN3O5S/c1-23(13-8-10-29(26,27)12-13)17(24)11-28-19(25)14-5-4-9-21-18(14)22-16-7-3-2-6-15(16)20/h2-7,9,13H,8,10-12H2,1H3,(H,21,22)	421.444	C19H20FN3O5S		chebi:33859		lincs	LSM-32506;	;formula	C19H20FN3O5S
chebi:123714				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		593.736	JFKKEIVDTMFBMW-BOYVUMAVSA-N	C32H39N3O6S	InChI=1S/C32H39N3O6S/c1-22-10-13-28(14-11-22)42(39,40)34(4)20-30-23(2)19-35(24(3)21-36)32(38)18-26-17-27(12-15-29(26)41-30)33-31(37)16-25-8-6-5-7-9-25/h5-15,17,23-24,30,36H,16,18-21H2,1-4H3,(H,33,37)/t23-,24-,30-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@H](C)CO		chebi:35358		lincs	LSM-35156;	;formula	C32H39N3O6S
chebi:109935				4-[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		JOUFKROXUSGCKL-ISCCLHIJSA-N	520.645	C28H32N4O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO	InChI=1S/C28H32N4O4S/c1-20-16-32(21(2)19-33)37(34,35)28-12-11-24(23-9-7-22(15-29)8-10-23)14-26(28)36-27(20)18-31(3)17-25-6-4-5-13-30-25/h4-14,20-21,27,33H,16-19H2,1-3H3/t20-,21+,27-/m0/s1		chebi:18379		lincs	LSM-21362;	;formula	C28H32N4O4S
chebi:82125				Fenchlorphos		Ronnel	COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl	InChI=1S/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3	321.54500	C8H8Cl3O3PS	JHJOOSLFWRRSGU-UHFFFAOYSA-N	Fenclofos				cas	299-84-3;	;kegg	C18986	D05753;	;formula	C8H8Cl3O3PS
chebi:111695				1-[[(2S,3S)-9-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		C32H45N5O6	SMGQOPDVSHJVMI-IHMCZWCLSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	InChI=1S/C32H45N5O6/c1-21-18-37(22(2)20-38)30(39)17-23-16-26(34-31(40)33-24-8-6-5-7-9-24)12-15-28(23)43-29(21)19-36(3)32(41)35-25-10-13-27(42-4)14-11-25/h10-16,21-22,24,29,38H,5-9,17-20H2,1-4H3,(H,35,41)(H2,33,34,40)/t21-,22-,29+/m0/s1	595.731				lincs	LSM-23109;	;formula	C32H45N5O6
chebi:81441				Istamycin B0		C15H32N4O4	CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@H](N)C[C@H](OC)[C@@H](NC)[C@H]2O)O1	332.43900	GKYYNFPFPFRFFN-FWCUKHODSA-N	InChI=1S/C15H32N4O4/c1-18-7-8-4-5-9(16)15(22-8)23-14-10(17)6-11(21-3)12(19-2)13(14)20/h8-15,18-20H,4-7,16-17H2,1-3H3/t8-,9+,10+,11-,12+,13+,14+,15+/m0/s1				kegg	C17990;	;formula	C15H32N4O4
chebi:110731				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		454.563	NNNVUZWVJCJNJO-HOOSLVGPSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3	C25H34N4O4	InChI=1S/C25H34N4O4/c1-17-13-29(14-21-8-6-7-11-26-21)18(2)16-33-23-10-9-20(27-19(3)30)12-22(23)25(31)28(4)15-24(17)32-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,27,30)/t17-,18+,24+/m0/s1		chebi:24995		lincs	LSM-22175;	;formula	C25H34N4O4
chebi:121209				N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-propan-2-yl-2-furancarboxamide		InChI=1S/C19H20N2O4/c1-12(2)21(19(23)17-5-4-8-25-17)11-14-9-13-10-15(24-3)6-7-16(13)20-18(14)22/h4-10,12H,11H2,1-3H3,(H,20,22)	CUDOUIAIWJGDDV-UHFFFAOYSA-N	CC(C)N(CC1=CC2=C(C=CC(=C2)OC)NC1=O)C(=O)C3=CC=CO3	340.374	C19H20N2O4				lincs	LSM-32652;	;formula	C19H20N2O4
chebi:74106				erucoyl-CoA		1088.08700	C22:1(n-9) -CoA	C22:1(n-9)-CoA	InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b12-11-/t32-,36-,37-,38+,42-/m1/s1	OWGHRDKRIGXBJM-SPZFTOIUSA-N	13Z-docosenoyl-coenzyme A	13Z-docosenoyl-CoA	CCCCCCCC\\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	13cis-docosenoyl-CoA	C43H76N7O17P3S		chebi:33184	chebi:51006	chebi:85348		reaxys	11195616;	;formula	C43H76N7O17P3S
chebi:76387				(3R,11Z)-3-hydroxyicosenoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,11Z)-3-hydroxyicos-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(3R,11Z)-3-hydroxyeicosenoyl-CoA(4-)	(R)-3-OH-C20:1(n-9)-CoA(4-)	CCCCCCCC\\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h11-12,27-30,34-36,40,49,52-53H,4-10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b12-11-/t29-,30-,34-,35-,36+,40-/m1/s1	1072.00100	(3R)-hydroxy-(11Z)-eicosenoyl-CoA	C41H68N7O18P3S	(R)-3-hydroxy-(11Z)-eicosenoyl-CoA(4-)	(3R,11Z)-3-hydroxyicosenoyl-coenzyme A(4-)	(3R,11Z)-3-hydroxyeicosenoyl-coenzyme A(4-)	PREOMQKNJXWCLZ-ZHLMIUQRSA-J		chebi:57319	chebi:65102		formula	C41H68N7O18P3S
chebi:125351				N-[[(2R,4R)-4-[acetyl-[(4-methyl-5-isoquinolinyl)sulfonyl]amino]-2-pyrrolidinyl]methyl]acetamide		C19H24N4O4S	HTNPXDPYAJYFGL-IAGOWNOFSA-N	InChI=1S/C19H24N4O4S/c1-12-8-20-9-15-5-4-6-18(19(12)15)28(26,27)23(14(3)25)17-7-16(22-11-17)10-21-13(2)24/h4-6,8-9,16-17,22H,7,10-11H2,1-3H3,(H,21,24)/t16-,17-/m1/s1	CC1=C2C(=CN=C1)C=CC=C2S(=O)(=O)N([C@@H]3C[C@@H](NC3)CNC(=O)C)C(=O)C	404.485				lincs	LSM-36823;	;formula	C19H24N4O4S
chebi:5321				Gentiopicrin		Gentiopicroside	C16H20O9	InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1	356.325	Gentiopicrin	DUAGQYUORDTXOR-GPQRQXLASA-N	OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC=C3[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O				cas	20831-76-9;	;kegg	C09782;	;knapsack	C00003082;	;formula	C16H20O9
chebi:507499		chebi:9680	chebi:44171		tricetin		Tricetin	302.23570	3',4',5,5',7-pentahydroxyflavone	ARSRJFRKVXALTF-UHFFFAOYSA-N	Oc1cc(O)c2c(c1)oc(cc2=O)-c1cc(O)c(O)c(O)c1	5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one	C15H10O7	InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H	5,7,3',4',5'-Pentahydroxyflavone				beilstein	307745;	;pdbechem	MYF;	;kegg	C10192;	;formula	302.23570	C15H10O7;	;lipid_maps_instance	LMPK12110847;	;cas	520-31-0;	;drugbank	DB08230;	;reaxys	307745;	;pmid	16730127	12440738	19705844	23352409	21067180;	;knapsack	C00013328;	;metacyc	CPD-12570
chebi:16866		chebi:13756	chebi:87354	chebi:22312	chebi:2574		alizarin		Alizarin B	1,2-Anthraquinonediol	1,2-dihydroxyanthra-9,10-quinone	240.21092	1,2-dihydroxyanthracene-9,10-dione	InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H	Mordant Red 11	Dihydroxyanthraquinone	1,2-Dihydroxyanthraquinone	1,2-dihydroxy-9,10-anthraquinone	Turkey Red	RGCKGOZRHPZPFP-UHFFFAOYSA-N	pigment red 83	Az	Dihydroxy-9,10-anthracenedione	C14H8O4	Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O	C.I. 58000	Alizarin Red	Alizarin		chebi:37484		wikipedia	Alizarin;	;cas	72-48-0;	;lincs	LSM-25636;	;kegg	C01474;	;formula	C14H8O4;	;gmelin	34541;	;beilstein	1914037;	;reaxys	1914037;	;metacyc	ALIZARIN;	;knapsack	C00002785;	;pmid	25651191	16851024	25497981	1650428	14500876	23225693	26178874	26763935	25025314
chebi:80972				2-(6'-Methylthio)hexylmalic acid		C11H20O5S	CSCCCCCCC(O)(CC(O)=O)C(O)=O	InChI=1S/C11H20O5S/c1-17-7-5-3-2-4-6-11(16,10(14)15)8-9(12)13/h16H,2-8H2,1H3,(H,12,13)(H,14,15)	FEKMFSGDBKSRNR-UHFFFAOYSA-N	264.33900	2-(6'-Methylthio)hexylmalate		chebi:35692		kegg	C17226;	;knapsack	C00007653;	;formula	C11H20O5S
chebi:71696				alpha-Neup5Ac-(2->6)-beta-D-Galp		alpha-D-N-acetylneuraminyl-(2->6)-beta-D-galactose	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranose	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->6)-beta-D-galactose	InChI=1S/C17H29NO14/c1-5(20)18-9-6(21)2-17(16(28)29,32-14(9)10(23)7(22)3-19)30-4-8-11(24)12(25)13(26)15(27)31-8/h6-15,19,21-27H,2-4H2,1H3,(H,18,20)(H,28,29)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,17+/m0/s1	ZWJUGLBUMFWRAR-ZDOWLYJISA-N	C17H29NO14	NeuAcalpha2-6Galbeta	471.41050	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	6-O-(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-beta-D-galactopyranose	alpha-Neu5Ac-(2->6)-beta-D-Gal		chebi:62511		pmid	19443021;	;formula	C17H29NO14
chebi:94465				(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3S,5R,6S)-3,5-diamino-2-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol		UOZODPSAJZTQNH-GXFGQNNRSA-N	C23H45N5O14	615.629	C1[C@H]([C@@H]([C@H]([C@H]([C@H]1N)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N	InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18+,19-,20-,21-,22?,23+/m1/s1				lincs	LSM-5194;	;formula	C23H45N5O14
chebi:81845				Pyriprole		MWMQNVGAHVXSPE-UHFFFAOYSA-N	494.26900	InChI=1S/C18H10Cl2F5N5S/c19-11-5-9(18(23,24)25)6-12(20)14(11)30-16(28-8-10-3-1-2-4-27-10)15(31-17(21)22)13(7-26)29-30/h1-6,17,28H,8H2	C18H10Cl2F5N5S	FC(F)Sc1c(nn(c1NCc1ccccn1)-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N				cas	394730-71-3;	;kegg	C18580;	;formula	C18H10Cl2F5N5S
chebi:108556				6,7-dimethoxy-N-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide		PWSGCDSECYVGNV-UHFFFAOYSA-N	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)N2CCC3=CC(=C(C=C3C2)OC)OC	390.455	C19H22N2O5S	InChI=1S/C19H22N2O5S/c1-13-4-6-16(7-5-13)27(23,24)20-19(22)21-9-8-14-10-17(25-2)18(26-3)11-15(14)12-21/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,22)				lincs	LSM-19930;	;formula	C19H22N2O5S
chebi:120476				1-[4-[1-(2-methylpropyl)-2-benzimidazolyl]-1-piperazinyl]-3-phenyl-2-propen-1-one		C24H28N4O	QBHTUAJZNQZEGR-UHFFFAOYSA-N	388.506	CC(C)CN1C2=CC=CC=C2N=C1N3CCN(CC3)C(=O)C=CC4=CC=CC=C4	InChI=1S/C24H28N4O/c1-19(2)18-28-22-11-7-6-10-21(22)25-24(28)27-16-14-26(15-17-27)23(29)13-12-20-8-4-3-5-9-20/h3-13,19H,14-18H2,1-2H3				lincs	LSM-31919;	;formula	C24H28N4O
chebi:72517				sphingomyelin 36:0		SM 36:0	sphingomyelin(36:0)	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	732.6144859999999	C41H85N2O6P	SM(36:0)		chebi:64583		formula	C41H85N2O6P
chebi:26849				tartaric acid		paratartaric acid	dl-tartaric acid	Vogesensaeure	(2R,3R)-rel-2,3-dihydroxybutanedioic acid	DL-tartaric acid	(R*,R*)-(+-)-2,3-dihydroxybutanedioic acid	C4H6O6	(2RS,3RS)-tartaric acid	resolvable tartaric acid	para-Weinsaeure	acide tartrique	racemic acid	uvic acid	(R*,R*)-2,3-dihydroxybutanedioic acid	150.08684	rel-(2R,3R)-2,3-dihydroxybutanedioic acid	racemic tartaric acid	racemische Weinsaeure	acido tartarico	Traubensaeure		chebi:15674		beilstein	6270431	1725148;	;formula	C4H6O6;	;gmelin	82691;	;cas	133-37-9;	;pmid	24507823	24556732;	;ymdb	YMDB01788
chebi:71651				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta	C39H65N3O29	1039.93610	N-acetylalpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	InChI=1S/C39H65N3O29/c1-10(48)40-19-13(51)4-39(38(61)62,70-31(19)22(53)14(52)5-43)71-33-24(55)16(7-45)65-37(28(33)59)68-30-18(9-47)66-35(21(26(30)57)42-12(3)50)69-32-23(54)15(6-44)64-36(27(32)58)67-29-17(8-46)63-34(60)20(25(29)56)41-11(2)49/h13-37,43-47,51-60H,4-9H2,1-3H3,(H,40,48)(H,41,49)(H,42,50)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27+,28+,29+,30+,31+,32-,33-,34+,35-,36-,37-,39-/m0/s1	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	UIVQIDQZVCPURA-WOXYDQKFSA-N		chebi:62512		pmid	19443021;	;formula	C39H65N3O29
chebi:112343				2-(4,5-dihydrothiazol-2-ylthio)-N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]acetamide		GTFLXCAXPLCIGA-UHFFFAOYSA-N	320.482	InChI=1S/C9H12N4OS4/c1-2-15-9-13-12-7(18-9)11-6(14)5-17-8-10-3-4-16-8/h2-5H2,1H3,(H,11,12,14)	C9H12N4OS4	CCSC1=NN=C(S1)NC(=O)CSC2=NCCS2				lincs	LSM-23755;	;formula	C9H12N4OS4
chebi:130769				1-[(1R)-1-(hydroxymethyl)-7-methoxy-2-methylsulfonyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone		COCC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)S(=O)(=O)C	C19H25N3O6S	InChI=1S/C19H25N3O6S/c1-27-8-16(24)21-9-19(10-21)11-22(29(3,25)26)15(7-23)18-17(19)13-5-4-12(28-2)6-14(13)20-18/h4-6,15,20,23H,7-11H2,1-3H3/t15-/m0/s1	423.485	FDAMVFKBRUGOGM-HNNXBMFYSA-N				lincs	LSM-42318;	;formula	C19H25N3O6S
chebi:83301				(2R,6R)-4-dodecyl-2,6-dimethylmorpholine		SBUKOHLFHYSZNG-QZTJIDSGSA-N	CCCCCCCCCCCCN1C[C@@H](C)O[C@H](C)C1	C18H37NO	283.49250	(2R,6R)-4-dodecyl-2,6-dimethylmorpholine	InChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-17(2)20-18(3)16-19/h17-18H,4-16H2,1-3H3/t17-,18-/m1/s1	(R,R)-4-dodecyl-2,6-dimethylmorpholine		chebi:83297		formula	C18H37NO
chebi:39129				strontium cation		Sr cation	Sr	strontium cations	strontium cation		chebi:39130		formula	Sr
chebi:101413				1-[(2R,3R)-4-[(3-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]urea		QUGGTUJVTWBVOW-JLHGSKIFSA-N	C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@H](CN(C)S(=O)(=O)C2=CC(=CC=C2)Cl)OC	C23H31ClFN3O5S	516.028	InChI=1S/C23H31ClFN3O5S/c1-16(13-28(17(2)15-29)23(30)26-21-11-6-5-10-20(21)25)22(33-4)14-27(3)34(31,32)19-9-7-8-18(24)12-19/h5-12,16-17,22,29H,13-15H2,1-4H3,(H,26,30)/t16-,17+,22+/m1/s1		chebi:35358		lincs	LSM-12776;	;formula	C23H31ClFN3O5S
chebi:67980				Stipuleanoside R2		1089.22030	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]([C@H]1O[C@]1([H])O[C@@H](CO)[C@H](O)[C@H]1O)C(O)=O	C53H84O23	1-O-[(3beta)-3-{[beta-L-Arabinofuranosyl-(1->4)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-37(64)34(61)31(58)25(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-38(65)39(73-44-36(63)33(60)30(57)24(19-54)69-44)40(41(75-46)42(66)67)74-43-35(62)32(59)26(21-56)70-43/h8,23-41,43-46,54-65H,9-21H2,1-7H3,(H,66,67)/t23-,24+,25+,26-,27-,28+,29-,30+,31+,32-,33-,34-,35+,36+,37+,38+,39+,40-,41-,43-,44-,45-,46+,50-,51+,52+,53-/m0/s1	ZVGISQJHCGILNM-CGGDTZFRSA-N				pmid	21417387;	;formula	C53H84O23
chebi:103738				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester		C24H35N5O6	DYYSINDAYMXOAQ-JBYIUTFZSA-N	InChI=1S/C24H35N5O6/c1-17-13-28(18(2)15-30)23(31)6-5-11-29-19(12-25-26-29)16-34-22(17)14-27(3)24(32)35-21-9-7-20(33-4)8-10-21/h7-10,12,17-18,22,30H,5-6,11,13-16H2,1-4H3/t17-,18-,22-/m1/s1	489.566	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)[C@H](C)CO		chebi:24995		lincs	LSM-15082;	;formula	C24H35N5O6
chebi:53376				gamma-poly(glutamate) macromolecule		polyglutamate	gamma-poly(glutamate)	(C5H6NO3)n	poly(glutamate)				formula	(C5H6NO3)n
chebi:35491				L-cystine zwitterion		L-cystine	240.30256	(2R,2'R)-3,3'-disulfanediylbis(2-ammoniopropanoate)	[NH3+][C@@H](CSSC[C@H]([NH3+])C([O-])=O)C([O-])=O	C6H12N2O4S2	(2R,2'R)-3,3'-dithiobis(2-ammoniopropanoate)	InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1	LEVWYRKDKASIDU-IMJSIDKUSA-N		chebi:35492		beilstein	1888247;	;gmelin	51008;	;formula	C6H12N2O4S2
chebi:17026		chebi:439	chebi:45786	chebi:26269	chebi:8453	chebi:18798	chebi:14896		progesterone		17alpha-progesterone	C21H30O2	InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1	Progesteron	Akrolutin	luteohormone	pregn-4-ene-3,20-dione	progesterone	(S)-4-Pregnene-3,20-dione	Delta(4)-pregnene-3,20-dione	corpus luteum hormone	(S)-Progesterone	(S)-Pregn-4-en-3,20-dione	Gelbkoerperhormon	Crinone	PROGESTERONE	Progesterone	314.46170	Agolutin	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O	RJKFOVLPORLFTN-LEKSSAKUSA-N	4-Pregnene-3,20-dione		chebi:36885	chebi:47909		wikipedia	Progesterone;	;pdbechem	STR;	;kegg	D00066	C00410;	;formula	C21H30O2;	;beilstein	1915950;	;metacyc	PROGESTERONE;	;pmid	9506942	10438974;	;cas	57-83-0;	;hmdb	HMDB01830;	;gmelin	708590;	;drugbank	DB00396;	;reaxys	1915950
chebi:41060				IBANDRONATE		MPBVHIBUJCELCL-UHFFFAOYSA-N	C9H23NO7P2	{1-hydroxy-3-[methyl(pentyl)amino]propane-1,1-diyl}bis(phosphonic acid)	319.22898	IBANDRONATE	InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)	[H]OC(C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(P(=O)(O[H])O[H])P(=O)(O[H])O[H]		chebi:77383		wikipedia	Ibandronate;	;pdbechem	BFQ;	;lincs	LSM-5264;	;formula	C9H23NO7P2
chebi:97366				[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone		HAAGBLBLWADVDZ-MIKJVJEASA-N	InChI=1S/C34H36N4O3S/c1-34(2,3)42(41)38-22-28-20-29(33(40)37-17-13-23-7-4-5-8-27(23)21-37)36-32(31(28)30(38)14-18-39)26-10-6-9-25(19-26)24-11-15-35-16-12-24/h4-12,15-16,19-20,30,39H,13-14,17-18,21-22H2,1-3H3/t30-,42-/m0/s1	C34H36N4O3S	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=NC=C4)C(=O)N5CCC6=CC=CC=C6C5	580.742				lincs	LSM-8745;	;formula	C34H36N4O3S
chebi:127055				(1R,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		InChI=1S/C26H26FN3O3/c1-33-20-12-6-17(7-13-20)14-29-23-15-30(26(32)28-19-10-8-18(27)9-11-19)22-5-3-2-4-21(22)25(23)24(29)16-31/h2-13,23-25,31H,14-16H2,1H3,(H,28,32)/t23-,24-,25+/m0/s1	447.502	C26H26FN3O3	COC1=CC=C(C=C1)CN2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@@H]2CO)C(=O)NC5=CC=C(C=C5)F	FQKXBUVFPMCKHZ-CCDWMCETSA-N				lincs	LSM-38618;	;formula	C26H26FN3O3
chebi:91301				5,20-diHEPE(1-)		YKIUQPPQZSVUED-OBYDOTQASA-M	(6E,8Z,11Z,14Z,17Z)-5,20-dihydroxyicosa-6,8,11,14,17-pentaenoate	5,20-di-HEPE	333.443	5,20-dihydroxy-(6E,8Z,11Z,14Z,17Z)-eicosapentaenoate	InChI=1S/C20H30O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8-12,15,19,21-22H,1,6-7,13-14,16-18H2,(H,23,24)/p-1/b4-2-,5-3-,10-8-,11-9-,15-12+	C20H29O4	(6E,8Z,11Z,14Z,17Z)-5,20-dihydroxyicosapentaenoate	C(\\CCO)=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCC(=O)[O-])O		chebi:76567	chebi:76307	chebi:62937	chebi:57560		pmid	9675028;	;formula	C20H29O4
chebi:103631				4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)36(6)17-26-20(3)16-37(21(4)18-38)28(40)24-15-23(35-27(39)12-13-30(31,32)33)10-11-25(24)43-22(5)9-7-8-14-42-26/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H,34,41)(H,35,39)/t20-,21+,22-,26-/m0/s1	C30H47F3N4O6	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	WCMOVSVGEGOMDB-MSZDEVHKSA-N	616.714		chebi:24995		lincs	LSM-14975;	;formula	C30H47F3N4O6
chebi:28848		chebi:23718	chebi:4541		digalactosylceramide sulfate		digalactosylceramidesulfate	Digalactosylceramidesulfate	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	digalactocerebrosidesulfate	C31H56NO16SR	digalactosylceramide sulfates		chebi:28811	chebi:36477		kegg	C06127	G10524;	;formula	C31H56NO16SR
chebi:86205				1-[(9Z)-octadecenoyl]-2-[(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine		PC(18:1n9/22:5n3)	Phosphatidylcholine(18:1w9/22:5w3)	GPCho(18:1n9/22:5n3)	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	PC(18:1w9/22:5w3)	LQILTFYUCKNMSR-JEOKZORUSA-N	1-Oleoyl-2-docosapentaenoyl-sn-glycero-3-phosphocholine	(2R)-2-{[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy}-3-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	GPCho(18:1w9/22:5w3)	C48H84NO8P	834.15620	InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-22,24-26,29,31,46H,6-7,9,11-13,15,17-19,23,27-28,30,32-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,26-21-,31-29-/t46-/m1/s1	Phosphatidylcholine(18:1n9/22:5n3)		chebi:64431		formula	C48H84NO8P
chebi:89316				PG(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z))		GPG(38:6)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid	Phosphatidylglycerol(38:6)	1-a-Linolenoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoglycerol	PG(38:6)	InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24,41-42,45-46H,3-5,7,9-10,15-16,20,23,25-40H2,1-2H3,(H,49,50)/b8-6-,13-11-,14-12-,19-17-,21-18-,24-22-/t41-,42+/m0/s1	PG(18:3w3/20:3w6)	C44H75O10P	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-glycerol)	JSMMFPYLXREROD-BSHSJOOASA-N	PG(18:3/20:3)	GPG(18:3n3/20:3n6)	Phosphatidylglycerol(18:3n3/20:3n6)	GPG(18:3w3/20:3w6)	Phosphatidylglycerol(18:3w3/20:3w6)	1-alpha-Linolenoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoglycerol	PG(18:3n3/20:3n6)	795.036	GPG(18:3/20:3)	Phosphatidylglycerol(18:3/20:3)		chebi:17517		hmdb	HMDB10684;	;pmid	20671299;	;formula	C44H75O10P
chebi:124990				3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol		LEPBHAAYNPPRRA-WMZHIEFXSA-N	InChI=1S/C23H24N2O/c1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22/h2-8,11,13,19,26H,9-10,12,14-15H2,1H3/t19-,23+/m0/s1	C23H24N2O	344.450	CN1CC[C@@]2(CC3=NC4=CC=CC=C4C=C3C[C@H]2C1)C5=CC(=CC=C5)O				lincs	LSM-36451;	;formula	C23H24N2O
chebi:5705				Hexazinone		InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3	C12H20N4O2	CAWXEEYDBZRFPE-UHFFFAOYSA-N	252.313	Hexazinone	CN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C				cas	51235-04-2;	;kegg	C10926;	;formula	C12H20N4O2
chebi:122721				N-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide		LCEYSZSEEBOWFL-GAKIBJFNSA-N	497.584	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	InChI=1S/C27H35N3O6/c1-17-14-30(19(3)31)18(2)16-36-24-11-10-21(13-23(24)27(33)29(4)15-25(17)35-6)28-26(32)20-8-7-9-22(12-20)34-5/h7-13,17-18,25H,14-16H2,1-6H3,(H,28,32)/t17-,18-,25+/m1/s1	C27H35N3O6		chebi:24995		lincs	LSM-34164;	;formula	C27H35N3O6
chebi:33996				(1R)-N-Acetyl-L-cysteinyl-(2R)-hydroxy-1,2-dihydronaphthalene		CC(=O)N[C@@H](CS[C@H]1[C@H](O)C=Cc2ccccc12)C(O)=O	C15H17NO4S	ZTYURBPPZDJPKW-BFHYXJOUSA-N	(1R)-N-Acetyl-L-cysteinyl-(2R)-hydroxy-1,2-dihydronaphthalene	307.366	InChI=1S/C15H17NO4S/c1-9(17)16-12(15(19)20)8-21-14-11-5-3-2-4-10(11)6-7-13(14)18/h2-7,12-14,18H,8H2,1H3,(H,16,17)(H,19,20)/t12-,13+,14+/m0/s1		chebi:51569		kegg	C14797;	;formula	C15H17NO4S
chebi:78285				8-demethyl-8-(2-O-methyl-alpha-L-rhamnosyl)tetracenomycin C		8-demethyl-8-(2-methoxy-alpha-L-rhamnosyl)tetracenomycin C	8-demethyl-8-(2-O-methyl-alpha-L-rhamnosyl)-tetracenomycin C	618.53950	InChI=1S/C29H30O15/c1-9-16-11(7-13(17(9)26(37)42-5)44-27-22(41-4)21(33)19(31)10(2)43-27)6-12-18(20(16)32)25(36)28(38)15(30)8-14(40-3)24(35)29(28,39)23(12)34/h6-8,10,19,21-22,24,27,31-33,35,38-39H,1-5H3/t10-,19-,21+,22+,24+,27-,28+,29+/m0/s1	HDQAHAYFRSTUFM-LMEYJBJCSA-N	CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1Oc1cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c(C)c1C(=O)OC	C29H30O15	methyl (6aR,7S,10aR)-3-[(6-deoxy-2-O-methyl-alpha-L-mannopyranosyl)oxy]-6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate		chebi:25248	chebi:27848	chebi:51286	chebi:51689	chebi:47985		pmid	11376004;	;formula	C29H30O15;	;metacyc	CPD-16640
chebi:119792				3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-hydroxyphenyl)-2-propenamide		C17H12N2O4	InChI=1S/C17H12N2O4/c18-9-12(17(21)19-13-2-4-14(20)5-3-13)7-11-1-6-15-16(8-11)23-10-22-15/h1-8,20H,10H2,(H,19,21)	GRVPLNXGNWRXNH-UHFFFAOYSA-N	C1OC2=C(O1)C=C(C=C2)C=C(C#N)C(=O)NC3=CC=C(C=C3)O	308.289		chebi:23247		lincs	LSM-31236;	;formula	C17H12N2O4
chebi:69209				tumonoic acid C		511.64810	C27H45NO8	(2S)-2-[(2R)-2-[(2S)-1-[(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carbonyl]oxy-3-methylbutanoyl]oxypropanoic acid	InChI=1S/C27H45NO8/c1-7-8-9-10-11-12-14-18(4)22(29)19(5)24(30)28-16-13-15-21(28)26(33)36-23(17(2)3)27(34)35-20(6)25(31)32/h14,17,19-23,29H,7-13,15-16H2,1-6H3,(H,31,32)/b18-14+/t19-,20+,21+,22-,23-/m1/s1	CCCCCCC\\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H](C(C)C)C(=O)O[C@@H](C)C(O)=O	JMMSUMNUHPWPOM-ITIUQMENSA-N		chebi:23643		pmid	21751786;	;formula	C27H45NO8
chebi:35022				Trichomycin		Trichomycin	CC(CCC(O)CC(=O)c1ccc(N)cc1)C1OC(=O)CC(=O)CC([*])CC(O)CC([*])CC(O)CC(O)CC2(O)CC(O)C(C(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C1C)O2)C(O)=O	Hachimycin	C58H82N2O17(R1)(R2)				cas	1394-02-1;	;kegg	C13789	D02143;	;formula	C58H82N2O17(R1)(R2)
chebi:2040				(2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid		HJIBROWPWNLWHX-AGRHYVPTSA-N	(2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid	216.14492	OC(=O)C\\C(=C\\C=C(\\O)C(O)=O)C(O)=O	5-Carboxymethyl-2-hydroxymuconate	InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/b4-1-,5-2+	C8H8O7		chebi:47959		kegg	C04186;	;reaxys	6141790;	;formula	C8H8O7;	;metacyc	CPD-784
chebi:93758				5-[[5-(4-fluoro-2-hydroxyphenyl)-2-furanyl]methylidene]thiazolidine-2,4-dione		C14H8FNO4S	InChI=1S/C14H8FNO4S/c15-7-1-3-9(10(17)5-7)11-4-2-8(20-11)6-12-13(18)16-14(19)21-12/h1-6,17H,(H,16,18,19)	OYYVWNDMOQPMGE-UHFFFAOYSA-N	C1=CC(=C(C=C1F)O)C2=CC=C(O2)C=C3C(=O)NC(=O)S3	305.283				lincs	LSM-4263;	;formula	C14H8FNO4S
chebi:101795				LSM-13157		COC1=CC=CC(=C1)CNC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@H]2N3C(=O)C5CCCCC5)CO	InChI=1S/C27H33N3O5/c1-35-19-10-5-7-17(13-19)14-28-26(33)24-20(16-31)22-15-29-21(11-6-12-23(29)32)25(24)30(22)27(34)18-8-3-2-4-9-18/h5-7,10-13,18,20,22,24-25,31H,2-4,8-9,14-16H2,1H3,(H,28,33)/t20-,22-,24+,25+/m0/s1	C27H33N3O5	PNHDRDYFFADBCF-MMTHZHQFSA-N	479.569		chebi:46770		lincs	LSM-13157;	;formula	C27H33N3O5
chebi:117812				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C30H45N3O6S/c1-22-19-33(23(2)21-34)30(35)27-18-25(31(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-32(6)40(36,37)26-13-8-7-9-14-26/h7-9,13-16,18,22-24,29,34H,10-12,17,19-21H2,1-6H3/t22-,23-,24-,29+/m1/s1	C30H45N3O6S	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3	575.762	GPFIDTWNGXWRJK-XTGAJNFRSA-N		chebi:24995		lincs	LSM-29261;	;formula	C30H45N3O6S
chebi:90852				N-sulfonylcarboxamide		N-carboacylsulfonamides	C(=O)(N(S(*)(=O)=O)*)*	N-acylsulfonamide	N-acylsulfonamides	N-sulfonylcarboxamides	CNO3SR3	N-carboacylsulfonamide	106.082		chebi:35358	chebi:37622		formula	CNO3SR3
chebi:99384				2-[(2R,4aS,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(4-morpholinyl)propyl]acetamide		C29H38N4O6S	InChI=1S/C29H38N4O6S/c1-32-24-7-6-21(17-27(34)30-9-3-10-33-11-13-37-14-12-33)39-26(24)19-38-25-8-5-20(16-23(25)29(32)36)31-28(35)18-22-4-2-15-40-22/h2,4-5,8,15-16,21,24,26H,3,6-7,9-14,17-19H2,1H3,(H,30,34)(H,31,35)/t21-,24+,26+/m1/s1	CJRLOTNMWBMMLN-DSBYRVASSA-N	570.702	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)NCCCN5CCOCC5				lincs	LSM-10763;	;formula	C29H38N4O6S
chebi:62616				(S)-3-hydroxydecanoyl-CoA(4-)		InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19-,20+,24+,25+,26-,30+/m0/s1	CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	HIVSMYZAMUNFKZ-PNPVFPMQSA-J	C31H50N7O18P3S	933.75100	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxydecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(3S)-hydroxydecanoyl-CoA		chebi:86041		metacyc	CPD0-2244;	;formula	C31H50N7O18P3S
chebi:68533				bosutinib hydrate		bosutinib.H2O	4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile monohydrate	O.COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl	BXPOSPOKHGNMEP-UHFFFAOYSA-N	SKI-606 monohydrate	InChI=1S/C26H29Cl2N5O3.H2O/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27;/h11-14,16H,4-10H2,1-3H3,(H,30,31);1H2	BOSULIF	548.46100	Bosutinib monohydrate	C26H31Cl2N5O4	4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile--water (1/1)				cas	918639-08-4;	;kegg	D09728;	;reaxys	15430686;	;formula	C26H31Cl2N5O4
chebi:38230				solanapyrone		solanapyrone	solanapyrones		chebi:75885		formula	
chebi:94181				5-bromo-N-(2-phenylphenyl)-2-furancarboxamide		C1=CC=C(C=C1)C2=CC=CC=C2NC(=O)C3=CC=C(O3)Br	342.187	InChI=1S/C17H12BrNO2/c18-16-11-10-15(21-16)17(20)19-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-11H,(H,19,20)	C17H12BrNO2	MGAILJXWXNIMOH-UHFFFAOYSA-N				lincs	LSM-4801;	;formula	C17H12BrNO2
chebi:116119				4-(6-fluoro-3-methyl-4-oxo-1-benzopyran-2-yl)-2-methyl-1-phthalazinone		CC1=C(OC2=C(C1=O)C=C(C=C2)F)C3=NN(C(=O)C4=CC=CC=C43)C	C19H13FN2O3	336.317	InChI=1S/C19H13FN2O3/c1-10-17(23)14-9-11(20)7-8-15(14)25-18(10)16-12-5-3-4-6-13(12)19(24)22(2)21-16/h3-9H,1-2H3	OJGFIJSOTGXACX-UHFFFAOYSA-N				lincs	LSM-27575;	;formula	C19H13FN2O3
chebi:120160				1-[2-[(2R,5S,6S)-5-[[(3-chloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-(3,5-dimethyl-4-isoxazolyl)urea		465.931	LEANCKNBHBEQEG-FGTMMUONSA-N	InChI=1S/C21H28ClN5O5/c1-12-19(13(2)32-27-12)26-20(29)23-9-8-16-6-7-17(18(11-28)31-16)25-21(30)24-15-5-3-4-14(22)10-15/h3-5,10,16-18,28H,6-9,11H2,1-2H3,(H2,23,26,29)(H2,24,25,30)/t16-,17+,18-/m1/s1	CC1=C(C(=NO1)C)NC(=O)NCC[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC(=CC=C3)Cl	C21H28ClN5O5				lincs	LSM-31603;	;formula	C21H28ClN5O5
chebi:69065				Serinolamide A		(4E)-N-[(2R)-1-Hydroxy-3-methoxy-2-propanyl]-N-methyl-4-octadecenamide	C23H45NO3	InChI=1S/C23H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)24(2)22(20-25)21-27-3/h16-17,22,25H,4-15,18-21H2,1-3H3/b17-16+/t22-/m1/s1	383.60830	CCCCCCCCCCCCC\\C=C\\CCC(=O)N(C)[C@H](CO)COC	CJAVPRNATZCNLN-NBRGKURFSA-N		chebi:29348		pmid	21999614;	;formula	C23H45NO3
chebi:113985				N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide		490.614	InChI=1S/C25H34N2O6S/c1-6-25(29)26(4)15-23-17(2)14-27(18(3)16-28)34(30,31)24-12-9-20(13-22(24)33-23)19-7-10-21(32-5)11-8-19/h7-13,17-18,23,28H,6,14-16H2,1-5H3/t17-,18+,23-/m0/s1	CCC(=O)N(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=C(C=C3)OC)[C@H](C)CO)C	C25H34N2O6S	JVFXTLNLNPGAHH-IXFSTUDKSA-N		chebi:51683		lincs	LSM-25417;	;formula	C25H34N2O6S
chebi:71730				phosphatidylethanolamine 36:4 zwitterion		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	C41H74NO8P	PE(36:4)	PE 36:4	phosphatidylethanolamine(36:4)		chebi:64612		formula	C41H74NO8P
chebi:81682				7,12-Decaketide intermediate 1		CC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cc(O)cc1CC(=O)CC(=O)CC(=O)S[*]	C20H19O9S	435.42400				kegg	C18336;	;formula	C20H19O9S
chebi:87027				sulfonamide fungicide		sulfonamide fungicides		chebi:35358		formula	
chebi:40086				4-(4-fluorobenzyl)piperidine		[H]N1C([H])([H])C([H])([H])C([H])(C([H])([H])c2c([H])c([H])c(F)c([H])c2[H])C([H])([H])C1([H])[H]	C12H16FN	InChI=1S/C12H16FN/c13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11/h1-4,11,14H,5-9H2	193.26058	4-(4-FLUOROBENZYL)PIPERIDINE	4-(4-fluorobenzyl)piperidine	JLAKCHGEEBPDQI-UHFFFAOYSA-N				pdbechem	4FP;	;formula	C12H16FN
chebi:86937				S c CA acetate		514.18389716	CC(=O)OC/C=C/C1=CC=2C(COC(C)=O)C(C3=CC(=C(C(=C3)OC)OC(C)=O)OC)OC2C(=C1)OC	InChI=1S/C27H30O10/c1-15(28)34-9-7-8-18-10-20-21(14-35-16(2)29)25(37-26(20)22(11-18)31-4)19-12-23(32-5)27(36-17(3)30)24(13-19)33-6/h7-8,10-13,21,25H,9,14H2,1-6H3/b8-7+	C27H30O10	ZAWLAKPCCSQTPC-BQYQJAHWSA-N				formula	C27H30O10
chebi:27959		chebi:10212	chebi:22444		alpha-aminopropionitrile		C3H6N2	70.09322	CC(N)C#N	InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3	2-aminopropanenitrile	UAMZETBJZRERCQ-UHFFFAOYSA-N	alpha-Aminopropiononitrile		chebi:22525		beilstein	635763;	;cas	2134-48-7;	;kegg	C05714;	;formula	C3H6N2
chebi:82058				Trichlamide		InChI=1S/C13H16Cl3NO3/c1-2-3-8-20-12(13(14,15)16)17-11(19)9-6-4-5-7-10(9)18/h4-7,12,18H,2-3,8H2,1H3,(H,17,19)	340.63000	NHTFLYKPEGXOAN-UHFFFAOYSA-N	CCCCOC(NC(=O)c1ccccc1O)C(Cl)(Cl)Cl	C13H16Cl3NO3		chebi:53443		cas	70193-21-4;	;kegg	C18916;	;formula	C13H16Cl3NO3
chebi:98513				N-[(2S,4aR,12aS)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]methanesulfonamide		C21H29N3O7S	VPEDYPFQYJVQKE-KVSKMBFKSA-N	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)N4CCOCC4	InChI=1S/C21H29N3O7S/c1-23-17-5-4-15(12-20(25)24-7-9-29-10-8-24)31-19(17)13-30-18-6-3-14(22-32(2,27)28)11-16(18)21(23)26/h3,6,11,15,17,19,22H,4-5,7-10,12-13H2,1-2H3/t15-,17+,19+/m0/s1	467.538		chebi:35358		lincs	LSM-9892;	;formula	C21H29N3O7S
chebi:28469		chebi:20394	chebi:11943	chebi:1855		4-(hydroxyamino)quinoline N-oxide		XGXCMUKDRZHNCO-UHFFFAOYSA-N	176.17210	4-(hydroxyamino)quinoline 1-oxide	4-hydroxyaminoquinoline N-oxide	InChI=1S/C9H8N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h1-6,10,12H	C9H8N2O2	ONc1cc[n+]([O-])c2ccccc12	4-Hydroxyaminoquinoline N-oxide				cas	4637-56-3;	;kegg	C04050;	;formula	C9H8N2O2
chebi:125860				3-cyclohexyl-1-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		STZYNHZFNFWBAK-ZXPXOXBPSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	InChI=1S/C33H55N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24+,25-,30+/m1/s1	C33H55N5O6	617.821		chebi:24995		lincs	LSM-37427;	;formula	C33H55N5O6
chebi:123089				2-[(1R,3R,4aS,9aR)-6-[(2-cyclopropyl-1-oxoethyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		375.416	C20H25NO6	InChI=1S/C20H25NO6/c1-25-19(24)9-13-8-15-14-7-12(21-18(23)6-11-2-3-11)4-5-16(14)27-20(15)17(10-22)26-13/h4-5,7,11,13,15,17,20,22H,2-3,6,8-10H2,1H3,(H,21,23)/t13-,15+,17-,20-/m1/s1	RBGXSVUHPLBJIK-YBLQJDFOSA-N	COC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4				lincs	LSM-34532;	;formula	C20H25NO6
chebi:11502				2-acylglycerophosphocholine		C[N+](C)(C)CCOP(O)(=O)OCC(CO)OC([*])=O	285.23140	2-acylglycerophosphocholines	C9H20NO7PR	2-acylglycerophosphocholine	LPC		chebi:60479		pmid	15913955;	;formula	C9H20NO7PR
chebi:82667				DH335		C22H23BrN2	DH 335	DH-335	INTSIMWLOMGYTJ-UHFFFAOYSA-M	[Br-].CCCC[n+]1ccc2c(c1)n(Cc1ccccc1)c1ccccc21	InChI=1S/C22H23N2.BrH/c1-2-3-14-23-15-13-20-19-11-7-8-12-21(19)24(22(20)17-23)16-18-9-5-4-6-10-18;/h4-13,15,17H,2-3,14,16H2,1H3;1H/q+1;/p-1	395.33500	9-benzyl-2-butyl-9H-beta-carbolin-2-ium bromide				pmid	17622795;	;formula	C22H23BrN2
chebi:84290				2-(4-methyl-1-piperazinyl)ethanamine		CN1CCN(CCN)CC1	4-methylpiperazine-1-ethylamine	143.23000	InChI=1S/C7H17N3/c1-9-4-6-10(3-2-8)7-5-9/h2-8H2,1H3	GOWUDHPKGOIDIX-UHFFFAOYSA-N	C7H17N3	2-(4-methylpiperazin-1-yl)ethanamine				cas	934-98-5;	;reaxys	105097;	;formula	C7H17N3;	;pmid	25518943
chebi:121292				N-[3-(6-imidazo[2,1-b]thiazolyl)phenyl]butanamide		C15H15N3OS	285.366	CCCC(=O)NC1=CC=CC(=C1)C2=CN3C=CSC3=N2	InChI=1S/C15H15N3OS/c1-2-4-14(19)16-12-6-3-5-11(9-12)13-10-18-7-8-20-15(18)17-13/h3,5-10H,2,4H2,1H3,(H,16,19)	GSAMIDYKOPEHCV-UHFFFAOYSA-N				lincs	LSM-32735;	;formula	C15H15N3OS
chebi:32195				Tesaglitazar		Tesaglitazar	C20H24O7S				cas	251565-85-2;	;kegg	D01274;	;formula	C20H24O7S
chebi:110079				N-[[(4R,5S)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		GOVSZGQIERTMRS-LLGFUMIMSA-N	C23H34N2O6S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)COC)[C@@H](C)CO	InChI=1S/C23H34N2O6S/c1-16-12-25(17(2)14-26)32(28,29)22-10-9-19(18-7-5-6-8-18)11-20(22)31-21(16)13-24(3)23(27)15-30-4/h7,9-11,16-17,21,26H,5-6,8,12-15H2,1-4H3/t16-,17+,21-/m1/s1	466.593		chebi:35618		lincs	LSM-21506;	;formula	C23H34N2O6S
chebi:119346				LSM-30795		519.608	HMFLWOKWXXLBBI-GGJMMHKRSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)F)[C@@H](C)CO	C30H34FN3O4	InChI=1S/C30H34FN3O4/c1-20-16-34(21(2)18-35)29(36)27-14-7-6-13-26(27)25-12-5-4-9-22(25)19-38-28(20)17-33(3)30(37)32-24-11-8-10-23(31)15-24/h4-15,20-21,28,35H,16-19H2,1-3H3,(H,32,37)/t20-,21+,28+/m1/s1				lincs	LSM-30795;	;formula	C30H34FN3O4
chebi:18057		chebi:15305	chebi:9942	chebi:57765	chebi:58362		vellosimine		Vellosimine	292.37490	(+)-vellosimine	C19H20N2O	vellosimine	InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15+,17-,18-/m0/s1	MHASSCPGKAMILD-VICVVEARSA-N	sarpagan-17-al	C\\C=C1\\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@H]3C=O		chebi:17478		cas	6874-98-2;	;pdbechem	EVS;	;kegg	C11634;	;formula	C19H20N2O;	;metacyc	VELLOSIMINE;	;reaxys	6894764;	;pmid	20392128	14510528	10891229
chebi:122804				1-[(4S,7S,8R)-5-[cyclohexyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C28H44N4O5/c1-6-14-29-28(35)30-22-12-13-24-23(15-22)27(34)31(4)17-25(36-5)19(2)16-32(20(3)18-37-24)26(33)21-10-8-7-9-11-21/h12-13,15,19-21,25H,6-11,14,16-18H2,1-5H3,(H2,29,30,35)/t19-,20-,25-/m0/s1	VUNNIGMMXHQHNM-RLSLOFABSA-N	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCCCC3)C	C28H44N4O5	516.674		chebi:24995		lincs	LSM-34247;	;formula	C28H44N4O5
chebi:121374				8-methyl-4-oxo-3-pyrido[1,2-a]pyrimidinecarboxylic acid ethyl ester		BHAQEKYGTIQOGF-UHFFFAOYSA-N	CCOC(=O)C1=CN=C2C=C(C=CN2C1=O)C	232.236	InChI=1S/C12H12N2O3/c1-3-17-12(16)9-7-13-10-6-8(2)4-5-14(10)11(9)15/h4-7H,3H2,1-2H3	C12H12N2O3				lincs	LSM-32817;	;formula	C12H12N2O3
chebi:31462				Delapril hydrochloride		C26H32N2O5.HCl	Delapril hydrochloride	Adecut (TN)				cas	83435-67-0;	;kegg	D01667;	;formula	C26H32N2O5.HCl
chebi:94399				2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-dione		C31H46O2	CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C	MBWXNTAXLNYFJB-UHFFFAOYSA-N	InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3	450.697		chebi:28384		lincs	LSM-5083;	;formula	C31H46O2
chebi:28257		chebi:21572	chebi:7162		N-acetyl-alpha-D-galactosaminide		N-acetyl-alpha-D-galactosaminides	220.19990	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[*]	N-acetyl-alpha-D-galactosaminyl-R	C8H14NO6R	N-Acetyl-alpha-D-galactosaminide		chebi:28761		kegg	C04134;	;formula	C8H14NO6R
chebi:44992		chebi:44990	chebi:8627		2-aminopteridin-4(3H)-one		PTERINE	Nc1nc2nccnc2c(=O)[nH]1	163.13700	2-aminopteridin-4(3H)-one	2-Amino-4-oxopteridine	C6H5N5O	HNXQXTQTPAJEJL-UHFFFAOYSA-N	InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)	2-amino-4(3H)-pteridinone	Pterin		chebi:26374		beilstein	150294;	;cas	2236-60-4;	;pdbechem	PE0;	;kegg	C00715;	;formula	C6H5N5O	163.13700
chebi:127931				(1R,5S)-N-(4-fluorophenyl)-7-[4-(3-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide		401.477	HIDZBFHINMVIAQ-VSGJHWFKSA-N	InChI=1S/C25H24FN3O/c1-16-3-2-4-19(13-16)17-5-7-18(8-6-17)24-22-14-27-15-23(24)29(22)25(30)28-21-11-9-20(26)10-12-21/h2-13,22-24,27H,14-15H2,1H3,(H,28,30)/t22-,23+,24?	C25H24FN3O	CC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4C(=O)NC5=CC=C(C=C5)F				lincs	LSM-39487;	;formula	C25H24FN3O
chebi:122632				4-methoxy-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C26H35N3O5	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-12-9-20(13-22(23)26(31)29(4)15-24(17)33-6)27-25(30)19-7-10-21(32-5)11-8-19/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18+,24+/m1/s1	NCKJLHVNZDVZFX-YTZAWJCFSA-N	469.574		chebi:24995		lincs	LSM-34075;	;formula	C26H35N3O5
chebi:125519				2-[[oxo-[3-[(1-oxo-2-phenylethyl)amino]phenyl]methyl]amino]benzoic acid		C22H18N2O4	374.390	C1=CC=C(C=C1)CC(=O)NC2=CC=CC(=C2)C(=O)NC3=CC=CC=C3C(=O)O	OBGIRQUECFHUEY-UHFFFAOYSA-N	InChI=1S/C22H18N2O4/c25-20(13-15-7-2-1-3-8-15)23-17-10-6-9-16(14-17)21(26)24-19-12-5-4-11-18(19)22(27)28/h1-12,14H,13H2,(H,23,25)(H,24,26)(H,27,28)		chebi:22702		lincs	LSM-37029;	;formula	C22H18N2O4
chebi:129535				1-[(1R)-2-[cyclopropyl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-(dimethylamino)ethanone		InChI=1S/C26H36N4O4/c1-27(2)14-22(32)29-11-9-26(10-12-29)16-30(25(33)17-5-6-17)21(15-31)24-23(26)19-8-7-18(34-4)13-20(19)28(24)3/h7-8,13,17,21,31H,5-6,9-12,14-16H2,1-4H3/t21-/m0/s1	ROTOASTVGPRSDO-NRFANRHFSA-N	C26H36N4O4	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)C(=O)CN(C)C)C(=O)C5CC5)CO	468.589				lincs	LSM-41086;	;formula	C26H36N4O4
chebi:113991				(2R,3S)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C32H37N3O4/c1-22-18-35(23(2)21-36)32(38)29-16-26(11-10-24(3)37)17-33-31(29)39-30(22)20-34(4)19-25-12-14-28(15-13-25)27-8-6-5-7-9-27/h5-9,12-17,22-24,30,36-37H,18-21H2,1-4H3/t22-,23+,24+,30-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	527.655	KSFWKEJSKQZBOG-YTNVWYNJSA-N	C32H37N3O4				lincs	LSM-25423;	;formula	C32H37N3O4
chebi:73459				Cys-Met-Thr-Tyr		CMTY	L-Cys-L-Met-L-Thr-L-Tyr	L-cysteinyl-L-methionyl-L-threonyl-L-tyrosine	516.63100	C-M-T-Y	CSCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	C21H32N4O7S2	InChI=1S/C21H32N4O7S2/c1-11(26)17(25-19(29)15(7-8-34-2)23-18(28)14(22)10-33)20(30)24-16(21(31)32)9-12-3-5-13(27)6-4-12/h3-6,11,14-17,26-27,33H,7-10,22H2,1-2H3,(H,23,28)(H,24,30)(H,25,29)(H,31,32)/t11-,14+,15+,16+,17+/m1/s1	PJJNGKSNTQJPBR-KFFAWSGCSA-N		chebi:48030		formula	C21H32N4O7S2
chebi:76545				2-iminobutanoic acid zwitterion		101.10390	InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H,6,7)	2-iminiobutanoate	CCC(=[NH2+])C([O-])=O	WRBRCYPPGUCRHW-UHFFFAOYSA-N	2-iminobutanoate	C4H7NO2				pmid	22094463;	;formula	C4H7NO2
chebi:122810				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C29H36F3N5O5S/c1-19-13-37(14-21-6-8-22(9-7-21)29(30,31)32)20(2)17-42-25-11-10-23(34-43(39,40)27-16-35(3)18-33-27)12-24(25)28(38)36(4)15-26(19)41-5/h6-12,16,18-20,26,34H,13-15,17H2,1-5H3/t19-,20-,26-/m1/s1	C29H36F3N5O5S	623.689	PFYWUDHNGCJFOI-XMERXJNXSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC=C(C=C4)C(F)(F)F		chebi:24995		lincs	LSM-34253;	;formula	C29H36F3N5O5S
chebi:51993				tetrabutylammonium bromide		TBAB	N,N,N-tributylbutan-1-aminium bromide	JRMUNVKIHCOMHV-UHFFFAOYSA-M	InChI=1S/C16H36N.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1	[Br-].CCCC[N+](CCCC)(CCCC)CCCC	tetra-N-butylammonium bromide	C16H36BrN	N,N,N-tributyl-1-butanaminium bromide	322.36800				cas	1643-19-2;	;gmelin	15077;	;reaxys	3570983;	;formula	C16H36BrN;	;pmid	24932572	23350852
chebi:129273				1-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		580.759	InChI=1S/C33H48N4O5/c1-23-19-37(24(2)22-38)32(39)29-18-28(35-33(40)34-27-11-6-5-7-12-27)15-16-30(29)42-25(3)10-8-9-17-41-31(23)21-36(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,38H,8-10,13-14,17,19-22H2,1-4H3,(H2,34,35,40)/t23-,24+,25-,31-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4	WSGOBIVUANXEAU-XDAUYTPDSA-N	C33H48N4O5		chebi:24995		lincs	LSM-40824;	;formula	C33H48N4O5
chebi:26244				prenols		prenols		chebi:30879		pmid	3113948	4207873;	;formula	
chebi:102794				(3S)-2-[(S)-tert-butylsulfinyl]-N-ethyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		NQAKFRRPCXCRFS-TVYQXRCNSA-N	CCNC(=O)C1=NC(=C2[C@@H](N(CC2=C1)[S@@](=O)C(C)(C)C)CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)F	509.638	InChI=1S/C28H32FN3O3S/c1-5-30-27(34)23-16-21-17-32(36(35)28(2,3)4)24(12-13-33)25(21)26(31-23)20-10-6-8-18(14-20)19-9-7-11-22(29)15-19/h6-11,14-16,24,33H,5,12-13,17H2,1-4H3,(H,30,34)/t24-,36-/m0/s1	C28H32FN3O3S				lincs	LSM-14140;	;formula	C28H32FN3O3S
chebi:8614				psilocybin		Psilocybine	psilocybinum	Psilocybin	CN(C)CCc1c[nH]c2cccc(OP(O)(O)=O)c12	psilocybine	3-[2-(dimethylamino)ethyl]-1H-indol-4-yl dihydrogen phosphate	284.24810	3-(2-(Dimethylamino)ethyl)-1H-indol-4-ol dihydrogen phosphate ester	QVDSEJDULKLHCG-UHFFFAOYSA-N	C12H17N2O4P	Indocybin	psilocin phosphate ester	4-phosphoryloxy-N,N-dimethyltryptamine	3-(2-Dimethylaminoethyl)indol-4-yl dihydrogen phosphate	InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)	psilocibina	O-phosphoryl-4-hydroxy-N,N-dimethyltryptamine				wikipedia	Psilocybin;	;cas	520-52-5;	;kegg	C07576;	;formula	C12H17N2O4P;	;beilstein	273158;	;reaxys	273158;	;pmid	24989126	23171696	23044373	23627783	23717644	14437505	24882567	22836372	23785166	23909006	25007546	24444771	14578010	24904332	24413570	17874073	22887928	24904346	23861318
chebi:16125		chebi:14396	chebi:45015	chebi:5696	chebi:24538		hexadecan-1-ol		C16H34O	1-cetanol	HEXADECAN-1-OL	Cetylalkohol	1-hexadecyl alcohol	Hexadecanol	n-1-hexadecanol	1-Hexadecanol	Palmityl alcohol	16-Hexadecanol	BXWNKGSJHAJOGX-UHFFFAOYSA-N	hexadecan-1-ol	CCCCCCCCCCCCCCCCO	1-hexadecanol	Cetyl alcohol	cetanol	242.44056	InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3	n-hexadecyl alcohol		chebi:77396	chebi:78136		wikipedia	Cetyl_Alcohol;	;cas	36653-82-4;	;pdbechem	PL3;	;kegg	C00823	D00099;	;hmdb	HMDB03424;	;formula	C16H34O;	;lipid_maps_instance	LMFA05000061;	;metacyc	CPD-348;	;reaxys	1748475;	;pmid	20429444	12676987	10884288	8733635
chebi:85870				triacylglycerol 48:0		TG(48:0)	TAG 48:0	triacylglycerol(48:0)	C51H98O6	807.3202	TAG(48:0)	[*]C(=O)OCC(COC([*])=O)OC([*])=O		chebi:17855		formula	C51H98O6
chebi:103781				N-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		KOPUKDVKYXJRIR-GBRARVNLSA-N	602.806	InChI=1S/C33H54N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24-,25-,30+/m1/s1	C33H54N4O6	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3		chebi:24995		lincs	LSM-15125;	;formula	C33H54N4O6
chebi:123338				N-cycloheptyl-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide		COCCN1C(=O)C2=C(C=C(C=C2)C(=O)NC3CCCCCC3)NC1=O	C19H25N3O4	NIRGQTSJBIMHSJ-UHFFFAOYSA-N	359.420	InChI=1S/C19H25N3O4/c1-26-11-10-22-18(24)15-9-8-13(12-16(15)21-19(22)25)17(23)20-14-6-4-2-3-5-7-14/h8-9,12,14H,2-7,10-11H2,1H3,(H,20,23)(H,21,25)				lincs	LSM-34781;	;formula	C19H25N3O4
chebi:130170				N-[(3S,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		601.799	BVXYTNIWYSYKAL-RXDUGQIKSA-N	C32H47N3O6S	InChI=1S/C32H47N3O6S/c1-23-19-35(24(2)22-36)32(37)29-18-27(33-42(38,39)28-11-6-5-7-12-28)15-16-30(29)41-25(3)10-8-9-17-40-31(23)21-34(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,33,36H,8-10,13-14,17,19-22H2,1-4H3/t23-,24-,25+,31-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4		chebi:24995		lincs	LSM-41720;	;formula	C32H47N3O6S
chebi:112297				3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-propan-2-yl-2-propenamide		CC(C)NC(=O)C(=CC1=CC(=C(C(=C1)Cl)O)OC)C#N	294.734	CBFUBOALPHKYAS-UHFFFAOYSA-N	InChI=1S/C14H15ClN2O3/c1-8(2)17-14(19)10(7-16)4-9-5-11(15)13(18)12(6-9)20-3/h4-6,8,18H,1-3H3,(H,17,19)	C14H15ClN2O3		chebi:24689		lincs	LSM-23709;	;formula	C14H15ClN2O3
chebi:29308				oxalonitrile		NCCN	oxalic nitrile	cyanogen	dicyan	glycolonitrile	oxalonitrile	bis(nitridocarbon)(C--C)	(CN)2	dicyanogen	52.03488	carbon nitride	JMANVNJQNLATNU-UHFFFAOYSA-N	C2N2	ethanedinitrile	N#CC#N	InChI=1S/C2N2/c3-1-2-4		chebi:51308		wikipedia	Oxalonitrile;	;beilstein	1732464;	;formula	C2N2;	;gmelin	1090;	;cas	460-19-5;	;pmid	24632070;	;reaxys	1732464
chebi:112639				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide		DZRIWTKXHLXUTO-IMWIBFENSA-N	510.586	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)[C@@H](C)CO	C26H34N6O5	InChI=1S/C26H34N6O5/c1-18-14-31(19(2)16-33)25(34)10-7-11-32-21(13-27-29-32)17-36-24(18)15-30(3)26(35)22-12-23(37-28-22)20-8-5-4-6-9-20/h4-6,8-9,12-13,18-19,24,33H,7,10-11,14-17H2,1-3H3/t18-,19+,24+/m1/s1		chebi:24995		lincs	LSM-24049;	;formula	C26H34N6O5
chebi:83959				hygrolidin		(5R)-3-O-[(2E)-3-carboxyprop-2-enoyl]-2,4-dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4R,6R,9S,10S,11R,12R,14R)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxooxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-4,5-dimethyl-beta-L-erythro-pentopyranose	GEZBIZMDLMTFDB-KJKHOEIASA-N	C37H56O11	CO[C@H]1\\C=C\\C=C(C)\\C[C@H](C)[C@H](O)[C@H](C)\\C=C(/C)\\C=C(C)\\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)\\C=C\\C(O)=O)[C@@H](C)[C@@H](C)O1	676.83390	InChI=1S/C37H56O11/c1-20-12-11-13-29(45-10)35(47-36(43)24(5)18-21(2)17-23(4)33(41)22(3)16-20)26(7)34(42)27(8)37(44)19-30(25(6)28(9)48-37)46-32(40)15-14-31(38)39/h11-15,17-18,22-23,25-30,33-35,41-42,44H,16,19H2,1-10H3,(H,38,39)/b13-11+,15-14+,20-12+,21-17+,24-18+/t22-,23+,25-,26-,27-,28+,29-,30+,33-,34+,35+,37+/m0/s1		chebi:59780	chebi:51702	chebi:35681	chebi:25106	chebi:25698	chebi:79020		reaxys	4629518;	;formula	C37H56O11;	;pmid	12379237
chebi:74637				N(6)-L-threonylcarbamoyladenine 5'-monophosphate		C15H21N6O11P	492.33460	C[C@@H](O)[C@H](NC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O	BHFCEFYJTLMMEQ-DWVDDHQFSA-N	InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)19-15(27)20-11-8-12(17-3-16-11)21(4-18-8)13-10(24)9(23)6(32-13)2-31-33(28,29)30/h3-7,9-10,13,22-24H,2H2,1H3,(H,25,26)(H2,28,29,30)(H2,16,17,19,20,27)/t5-,6-,7+,9-,10-,13-/m1/s1	N(6)-L-threonylcarbamoyl-AMP				reaxys	23125542;	;formula	C15H21N6O11P
chebi:91514				3,4-dimethoxybenzoic acid 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl ester		VYVKHNNGDFVQGA-UHFFFAOYSA-N	CCN(CCCCOC(=O)C1=CC(=C(C=C1)OC)OC)C(C)CC2=CC=C(C=C2)OC	429.550	C25H35NO5	InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3		chebi:25238		lincs	LSM-1296;	;formula	C25H35NO5
chebi:34055				1,2-Naphthoquinone		InChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H	1,2-Naphthalenedione	O=C1C=Cc2ccccc2C1=O	158.154	KETQAJRQOHHATG-UHFFFAOYSA-N	1,2-Naphthoquinone	C10H6O2		chebi:132141		cas	524-42-5;	;kegg	C14783;	;formula	C10H6O2
chebi:109124				2-furancarboxylic acid [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] ester		CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=C(C=C3)OC(=O)C4=CC=CO4	C19H14N4O4	InChI=1S/C19H14N4O4/c1-10-15-16(13(9-20)17(21)27-18(15)23-22-10)11-4-6-12(7-5-11)26-19(24)14-3-2-8-25-14/h2-8,16H,21H2,1H3,(H,22,23)	YNUGWMQBQHUMLQ-UHFFFAOYSA-N	362.340		chebi:50856		lincs	LSM-20522;	;formula	C19H14N4O4
chebi:2725				Angustine		C=Cc1cncc2c1cc1-c3[nH]c4ccccc4c3CCn1c2=O	InChI=1S/C20H15N3O/c1-2-12-10-21-11-16-15(12)9-18-19-14(7-8-23(18)20(16)24)13-5-3-4-6-17(13)22-19/h2-6,9-11,22H,1,7-8H2	313.353	FACXQEOSOVJIPD-UHFFFAOYSA-N	C20H15N3O	Angustine				cas	40041-96-1;	;kegg	C09032;	;knapsack	C00001685;	;formula	C20H15N3O
chebi:118379				N-[(2S,3R,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]cyclobutanecarboxamide		WTINLZZCKOEXLA-IJLUTSLNSA-N	256.342	InChI=1S/C13H24N2O3/c14-7-6-10-4-5-11(12(8-16)18-10)15-13(17)9-2-1-3-9/h9-12,16H,1-8,14H2,(H,15,17)/t10-,11-,12-/m1/s1	C13H24N2O3	C1CC(C1)C(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCN				lincs	LSM-29828;	;formula	C13H24N2O3
chebi:122978				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide		C35H35N3O6	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6	TZDANBXLWORGOS-WXLSAOMQSA-N	InChI=1S/C35H35N3O6/c1-42-27-14-11-25(12-15-27)37-35(41)38-26-13-16-31-29(17-26)30-18-28(43-32(21-39)34(30)44-31)19-33(40)36-20-22-7-9-24(10-8-22)23-5-3-2-4-6-23/h2-17,28,30,32,34,39H,18-21H2,1H3,(H,36,40)(H2,37,38,41)/t28-,30+,32+,34-/m1/s1	593.670				lincs	LSM-34421;	;formula	C35H35N3O6
chebi:95349				phosphoric acid (1,1-dioxo-2,3-dihydrothiophen-3-yl) diphenyl ester		ULHCSQJPZWUAIA-UHFFFAOYSA-N	366.327	C16H15O6PS	InChI=1S/C16H15O6PS/c17-23(20-14-7-3-1-4-8-14,21-15-9-5-2-6-10-15)22-16-11-12-24(18,19)13-16/h1-12,16H,13H2	C1C(C=CS1(=O)=O)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3				lincs	LSM-6724;	;formula	C16H15O6PS
chebi:114927				2-chloro-5-[5-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-furanyl]benzoic acid		InChI=1S/C22H15ClN2O5/c1-29-16-5-3-15(4-6-16)25-21(26)14(12-24)10-17-7-9-20(30-17)13-2-8-19(23)18(11-13)22(27)28/h2-11H,1H3,(H,25,26)(H,27,28)	422.819	COC1=CC=C(C=C1)NC(=O)C(=CC2=CC=C(O2)C3=CC(=C(C=C3)Cl)C(=O)O)C#N	HVFQACVXHGQGHH-UHFFFAOYSA-N	C22H15ClN2O5		chebi:22723		lincs	LSM-26390;	;formula	C22H15ClN2O5
chebi:70908				N-docosadienoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C44H85N2O6P		chebi:70775		formula	C44H85N2O6P
chebi:8274				Plumericin		290.269	C15H14O6	VFXXNAVZODKBIW-JKXVGBJFSA-N	COC(=O)C1=CO[C@@H]2O[C@@H]3[C@]4(OC(=O)\\C3=C\\C)C=C[C@H]1[C@H]24	InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3+/t8-,10-,11+,14-,15+/m1/s1	Plumericin		chebi:37668		cas	77-16-7;	;kegg	C09796;	;knapsack	C00003095;	;formula	C15H14O6
chebi:16802		chebi:20903	chebi:26622	chebi:9080	chebi:15071		sedoheptulose		D-altro-hept-2-ulose	C7H14O7	sedoheptulose	210.18186	Volemulose	HSNZZMHEPUFJNZ-SHUUEZRQSA-N	D-Altro-2-heptulose	InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1	altro-Heptulose	Sedoheptulose	D-sedoheptulose	[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO				cas	3019-74-7;	;kegg	C02076;	;formula	C7H14O7
chebi:4320				Daphneticin		Daphneticin	C20H18O8	386.353	QLFQDIADUIVNRF-CRAIPNDOSA-N	InChI=1S/C20H18O8/c1-24-13-7-11(8-14(25-2)17(13)23)18-15(9-21)27-20-12(26-18)5-3-10-4-6-16(22)28-19(10)20/h3-8,15,18,21,23H,9H2,1-2H3/t15-,18-/m1/s1	COc1cc(cc(OC)c1O)[C@H]1Oc2ccc3ccc(=O)oc3c2O[C@@H]1CO				cas	83327-22-4;	;kegg	C09924;	;knapsack	C00002986;	;formula	C20H18O8
chebi:127414				1-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea		C26H33F3N4O6S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	586.626	InChI=1S/C26H33F3N4O6S/c1-16-13-33(17(2)15-34)24(35)12-18-11-21(9-10-22(18)39-23(16)14-32(3)40(4,37)38)31-25(36)30-20-7-5-19(6-8-20)26(27,28)29/h5-11,16-17,23,34H,12-15H2,1-4H3,(H2,30,31,36)/t16-,17-,23+/m1/s1	HZSXZCOBWRAVOF-QZMQVMSPSA-N				lincs	LSM-38972;	;formula	C26H33F3N4O6S
chebi:120695				[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-piperidinyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone		CC1CC2=CC=CC=C2N1C(=O)C3CCCN(C3)S(=O)(=O)C4=CC=CC5=NSN=C54	HPODVUDKRMAOMR-UHFFFAOYSA-N	InChI=1S/C21H22N4O3S2/c1-14-12-15-6-2-3-9-18(15)25(14)21(26)16-7-5-11-24(13-16)30(27,28)19-10-4-8-17-20(19)23-29-22-17/h2-4,6,8-10,14,16H,5,7,11-13H2,1H3	442.557	C21H22N4O3S2				lincs	LSM-32137;	;formula	C21H22N4O3S2
chebi:108047				3-(2-furanylmethyl)-5,6-dimethyl-2-[(3-methylphenyl)methylthio]-4-thieno[2,3-d]pyrimidinone		CC1=CC(=CC=C1)CSC2=NC3=C(C(=C(S3)C)C)C(=O)N2CC4=CC=CO4	InChI=1S/C21H20N2O2S2/c1-13-6-4-7-16(10-13)12-26-21-22-19-18(14(2)15(3)27-19)20(24)23(21)11-17-8-5-9-25-17/h4-10H,11-12H2,1-3H3	ZYGAMWVVETZRIU-UHFFFAOYSA-N	C21H20N2O2S2	396.529				lincs	LSM-19424;	;formula	C21H20N2O2S2
chebi:116587				1-[(2-ethyl-4-hydroxy-4-methyl-1-oxopentyl)amino]-3-phenylthiourea		InChI=1S/C15H23N3O2S/c1-4-11(10-15(2,3)20)13(19)17-18-14(21)16-12-8-6-5-7-9-12/h5-9,11,20H,4,10H2,1-3H3,(H,17,19)(H2,16,18,21)	RMNBOJKGAAWJLB-UHFFFAOYSA-N	C15H23N3O2S	309.429	CCC(CC(C)(C)O)C(=O)NNC(=S)NC1=CC=CC=C1				lincs	LSM-28042;	;formula	C15H23N3O2S
chebi:95480				3-(1,3-benzodioxol-5-yl)-1-[[(2R,3S)-8-(3-hydroxyhex-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		552.620	InChI=1S/C29H36N4O7/c1-5-6-22(35)9-7-20-11-23-27(30-13-20)40-26(18(2)14-33(28(23)36)19(3)16-34)15-32(4)29(37)31-21-8-10-24-25(12-21)39-17-38-24/h8,10-13,18-19,22,26,34-35H,5-6,14-17H2,1-4H3,(H,31,37)/t18-,19+,22?,26-/m0/s1	VGYFAVFOCXCKID-WXCMXNBBSA-N	C29H36N4O7	CCCC(C#CC1=CC2=C(N=C1)O[C@H]([C@H](CN(C2=O)[C@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)O				lincs	LSM-6859;	;formula	C29H36N4O7
chebi:78625				clavaldehyde(1-)		(2R,3Z,5R)-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate	InChI=1S/C8H7NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1-2,6-7H,3H2,(H,12,13)/p-1/b4-1-/t6-,7-/m1/s1	C8H6NO5	(3R,5R)-clavaldehyde(1-)	[O-]C(=O)[C@@H]1N2[C@@H](CC2=O)O\\C1=C/C=O	196.13750	NABDJFSYSZIMMH-PBFISZAISA-M	(3R,5R)-clavulanate-9-aldehyde		chebi:35757		metacyc	CPD-9260;	;formula	C8H6NO5
chebi:75476				Ins-1-P-Cer-A 34:0(1-)		780.5390357	inositol-P-ceramide A 34:0(1-)	C40H79NO11P	O[C@H](C[*])[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C[*]	IPC-A 34:0(1-)		chebi:74503		formula	C40H79NO11P
chebi:120300				1-[(2S,3S,6S)-6-[2-(4-cyclopentyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propylurea		379.498	YRYFLIZLJGNRPZ-XYJFISCASA-N	InChI=1S/C19H33N5O3/c1-2-10-20-19(26)21-16-8-7-15(27-18(16)13-25)9-11-24-12-17(22-23-24)14-5-3-4-6-14/h12,14-16,18,25H,2-11,13H2,1H3,(H2,20,21,26)/t15-,16-,18+/m0/s1	C19H33N5O3	CCCNC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CCN2C=C(N=N2)C3CCCC3				lincs	LSM-31743;	;formula	C19H33N5O3
chebi:109880				1-[[(2S,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	548.555	InChI=1S/C27H31F3N4O5/c1-16-13-34(17(2)15-35)25(37)22-11-19(6-5-18(3)36)12-31-24(22)39-23(16)14-33(4)26(38)32-21-9-7-20(8-10-21)27(28,29)30/h7-12,16-18,23,35-36H,13-15H2,1-4H3,(H,32,38)/t16-,17-,18-,23-/m1/s1	C27H31F3N4O5	JSXDBGGCWARADO-YTSMVRMISA-N				lincs	LSM-21308;	;formula	C27H31F3N4O5
chebi:126980				N-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methylpropyl)-2-pyridinecarboxamide		395.496	CC(C)CN(C[C@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3	InChI=1S/C23H29N3O3/c1-16(2)13-25(23(29)19-11-7-8-12-24-19)14-20-22(18-9-5-4-6-10-18)21(15-27)26(20)17(3)28/h4-12,16,20-22,27H,13-15H2,1-3H3/t20-,21+,22-/m0/s1	JYEONRJNSJJOQW-BDTNDASRSA-N	C23H29N3O3				lincs	LSM-38543;	;formula	C23H29N3O3
chebi:64427				phosphatidyl-N,N-dimethylethanolamine zwitterion		phosphatidyl-N,N-dimethylethanolamine	PDME	C[NH+](C)CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O	phosphatidyl-N-dimethylethanolamine				formula	
chebi:31709				iohexol		5-[acetyl(2,3-dihydroxypropyl)amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide	iohexolum	InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)	NTHXOOBQLCIOLC-UHFFFAOYSA-N	CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I	iohexol	C19H26I3N3O9	N,N'-Bis(2,3-dihydroxypropyl)-5-(N-(2,3-dihydroxypropyl)acetamido)-2,4,6-triiodoisophthalamide	821.13790		chebi:38800		wikipedia	Iohexol;	;beilstein	2406632;	;lincs	LSM-5095;	;kegg	D01817;	;formula	C19H26I3N3O9;	;cas	66108-95-0;	;reaxys	2406632;	;pmid	15206581	19359533	23847035	24752695	24516530
chebi:17115		chebi:45590	chebi:13167	chebi:45440	chebi:21387	chebi:45677	chebi:6301	chebi:45597	chebi:45451		L-serine		105.09262	L-3-Hydroxy-2-aminopropionic acid	(S)-alpha-Amino-beta-hydroxypropionic acid	InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1	(S)-serine	L-2-Amino-3-hydroxypropionic acid	C3H7NO3	(S)-(-)-serine	N[C@@H](CO)C(O)=O	L-Serin	MTCFGRXMJLQNBG-REOHCLBHSA-N	SERINE	L-(-)-serine	S	L-3-Hydroxy-alanine	beta-Hydroxy-L-alanine	L-Ser	Ser	L-serine	L-Serine	beta-Hydroxyalanine	(2S)-2-amino-3-hydroxypropanoic acid	Serine	(S)-2-amino-3-hydroxypropanoic acid		chebi:83813	chebi:17822	chebi:15705	chebi:26650		wikipedia	L-serine;	;pdbechem	SER;	;kegg	C00065	D00016;	;formula	C3H7NO3;	;beilstein	1721404;	;metacyc	SER;	;knapsack	C00001393;	;pmid	22393170	22566084	1650428	22547037	21956576	17439666	22265470	19062365	22566694;	;cas	56-45-1;	;hmdb	HMDB00187;	;ymdb	YMDB00112;	;gmelin	2570;	;ecmdb	ECMDB00187;	;drugbank	DB00133;	;reaxys	1721404
chebi:15414		chebi:22036	chebi:10786	chebi:12757	chebi:8946	chebi:45607	chebi:12760	chebi:12742	chebi:527887	chebi:10833		S-adenosyl-L-methionine		SAM	[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium	399.44500	S-adenosyl-L-methionine	[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulfonium	AdoMet	MEFKEPWMEQBLKI-AIRLBKTGSA-O	InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1	S-Adenosylmethionine	C15H23N6O5S	SAMe	S-(5'-deoxyadenosin-5'-yl)-L-methionine	S-Adenosyl-L-methionine	C[S+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	Acylcarnitine	S-adenosylmethionine	(3S)-5'-[(3-amino-3-carboxypropyl)methylsulfonio]-5'-deoxyadenosine, inner salt				wikipedia	S-Adenosyl_methionine;	;kegg	C00019;	;formula	C15H23N6O5S;	;beilstein	3576439;	;metacyc	S-ADENOSYLMETHIONINE;	;knapsack	C00007347;	;pmid	11017945	17439666;	;cas	29908-03-0;	;hmdb	HMDB01185;	;come	MOL000172;	;drugbank	DB00118;	;reaxys	3919754
chebi:32729				tryptophanyl radical cation		C11H12N2O2	NC(CC1=C[NH+]c2ccccc12)C(O)=O	Htrp(.+)	204.22526	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/q+1	tryptophanyl cation radical	tryptophan radical cation	3-(2-amino-2-carboxyethyl)-1H-indol-1-ium-1-yl	HVGYHDAURCWJGF-UHFFFAOYSA-N	tryptophan cation radical	tryptophan(.1+)				formula	C11H12N2O2
chebi:57414				(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate		C7H9O4	BYPXGAVDTZXOLE-WHFBIAKZSA-M	InChI=1S/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/p-1/t4-,5-/m0/s1	(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate	O[C@H]1CC[C@@H](CC1=O)C([O-])=O	157.14400		chebi:35973	chebi:36059		formula	C7H9O4
chebi:79602				1-Chloro-2-[1-(4-chlorophenyl)ethenyl]benzene		InChI=1S/C14H10Cl2/c1-10(11-6-8-12(15)9-7-11)13-4-2-3-5-14(13)16/h2-9H,1H2	C14H10Cl2	249.13500	Clc1ccc(cc1)C(=C)c1ccccc1Cl	BGXXQIDDCWYHIL-UHFFFAOYSA-N				kegg	C15083;	;formula	C14H10Cl2
chebi:109250				4-[[(4S)-2-amino-3-[2-(1-naphthalenyl)ethyl]-4,5-dihydroimidazol-4-yl]methyl]phenol		InChI=1S/C22H23N3O/c23-22-24-15-19(14-16-8-10-20(26)11-9-16)25(22)13-12-18-6-3-5-17-4-1-2-7-21(17)18/h1-11,19,26H,12-15H2,(H2,23,24)/t19-/m0/s1	PZECGPMKEVSTQM-IBGZPJMESA-N	345.438	C22H23N3O	C1[C@@H](N(C(=N1)N)CCC2=CC=CC3=CC=CC=C32)CC4=CC=C(C=C4)O				lincs	LSM-20647;	;formula	C22H23N3O
chebi:1046				2-Chlorophenylhydrazine hydrochloride		InChI=1S/C6H7ClN2.ClH/c7-5-3-1-2-4-6(5)9-8;/h1-4,9H,8H2;1H	2-Chlorophenylhydrazine hydrochloride	Cl.NNc1ccccc1Cl	ADODRSVGNHNKAT-UHFFFAOYSA-N	o-Chlorophenylhydrazine hydrochloride	C6H7ClN2.HCl				cas	41052-75-9;	;kegg	C11582;	;formula	C6H7ClN2.HCl
chebi:123636				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		InChI=1S/C25H32F3N3O5S/c1-16-12-31(17(2)15-32)24(33)20-6-5-7-21(29-37(4,34)35)23(20)36-22(16)14-30(3)13-18-8-10-19(11-9-18)25(26,27)28/h5-11,16-17,22,29,32H,12-15H2,1-4H3/t16-,17+,22+/m0/s1	C25H32F3N3O5S	GHSBNWVRWBOOLF-GSHUGGBRSA-N	543.601	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO		chebi:35358		lincs	LSM-35078;	;formula	C25H32F3N3O5S
chebi:83553				N(4)-bis(aminopropyl)spermidine(1+)		4-amino-N,N,N-tris(3-aminopropyl)butan-1-aminium	FMTAVYOBEGHWPT-UHFFFAOYSA-N	N(4)-bis(3-aminopropyl)spermidine(1+)	InChI=1S/C13H34N5/c14-6-1-2-10-18(11-3-7-15,12-4-8-16)13-5-9-17/h1-17H2/q+1	NCCCC[N+](CCCN)(CCCN)CCCN	260.44200	C13H34N5		chebi:35267		pmid	24610711;	;formula	C13H34N5
chebi:99963				N-[(2R,3R)-4-[[(2R)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide		464.580	C22H32N4O5S	SBBAPVWHPDIFCH-OPYAIIAOSA-N	InChI=1S/C22H32N4O5S/c1-16-6-8-19(9-7-16)32(29,30)26(18(3)15-27)13-17(2)21(31-5)14-25(4)22(28)20-12-23-10-11-24-20/h6-12,17-18,21,27H,13-15H2,1-5H3/t17-,18-,21+/m1/s1	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@@H](C)[C@H](CN(C)C(=O)C2=NC=CN=C2)OC)[C@H](C)CO		chebi:35358		lincs	LSM-11342;	;formula	C22H32N4O5S
chebi:95417				N-(2-aminophenyl)-4-[[[(2S,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@@H](C)CO	ZBLCOVKAEUNWGN-IKBQMQIHSA-N	C33H43N5O4	573.727	InChI=1S/C33H43N5O4/c1-22-18-38(23(2)21-39)32(40)17-26-16-27(36(3)4)14-15-30(26)42-31(22)20-37(5)19-24-10-12-25(13-11-24)33(41)35-29-9-7-6-8-28(29)34/h6-16,22-23,31,39H,17-21,34H2,1-5H3,(H,35,41)/t22-,23+,31-/m1/s1		chebi:22702		lincs	LSM-6796;	;formula	C33H43N5O4
chebi:125419				3-[1-(4-fluorophenyl)-5-isocyano-3H-isobenzofuran-1-yl]-N-methyl-1-propanamine		RZHGLMJUOVZVJO-UHFFFAOYSA-N	InChI=1S/C19H19FN2O/c1-21-11-3-10-19(15-4-6-16(20)7-5-15)18-9-8-17(22-2)12-14(18)13-23-19/h4-9,12,21H,3,10-11,13H2,1H3	C19H19FN2O	CNCCCC1(C2=C(CO1)C=C(C=C2)[N+]#[C-])C3=CC=C(C=C3)F	310.366				lincs	LSM-36907;	;formula	C19H19FN2O
chebi:84451				3,4-dihydroxy-5-all-trans-octaprenylbenzoic acid		C47H70O4	3,4-dihydroxy-5-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzoic acid	InChI=1S/C47H70O4/c1-35(2)17-10-18-36(3)19-11-20-37(4)21-12-22-38(5)23-13-24-39(6)25-14-26-40(7)27-15-28-41(8)29-16-30-42(9)31-32-43-33-44(47(50)51)34-45(48)46(43)49/h17,19,21,23,25,27,29,31,33-34,48-49H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,50,51)/b36-19+,37-21+,38-23+,39-25+,40-27+,41-29+,42-31+	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C(O)=O	ZTGCMYPRIIAXFD-LHSBZCSKSA-N	699.05630		chebi:23778		metacyc	CPD-9894;	;formula	C47H70O4
chebi:97048				LSM-8427		GHOSBDATJBJZOG-ISTJGCCRSA-N	InChI=1S/C35H42N4O5/c1-23-19-39(24(2)21-40)34(41)33-32(29-12-8-9-13-30(29)38(33)4)28-11-7-6-10-26(28)22-44-31(23)20-37(3)35(42)36-18-25-14-16-27(43-5)17-15-25/h6-17,23-24,31,40H,18-22H2,1-5H3,(H,36,42)/t23-,24-,31+/m0/s1	C35H42N4O5	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NCC4=CC=C(C=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	598.733		chebi:46867		lincs	LSM-8427;	;formula	C35H42N4O5
chebi:115043				LSM-26505		KAVKFLFQNFYHGR-UHFFFAOYSA-N	CC1=CC(N2C3=C1C=CC=C3C4(C2=O)C5=C(C=C(C=C5)O)OC(=C4C#N)N)(C)C	385.416	InChI=1S/C23H19N3O3/c1-12-10-22(2,3)26-19-14(12)5-4-6-16(19)23(21(26)28)15-8-7-13(27)9-18(15)29-20(25)17(23)11-24/h4-10,27H,25H2,1-3H3	C23H19N3O3				lincs	LSM-26505;	;formula	C23H19N3O3
chebi:52000				2,3,4,5-tetramethylfulvene		InChI=1S/C10H14/c1-6-7(2)9(4)10(5)8(6)3/h1H2,2-5H3	1,2,3,4-tetramethyl-5-methylene-1,3-cyclopentadiene	134.21820	1,2,3,4-tetramethyl-5-methylidenecyclopenta-1,3-diene	RYLMKTLFCIGRQD-UHFFFAOYSA-N	CC1=C(C)C(=C)C(C)=C1C	C10H14				beilstein	3535755;	;cas	76089-59-3;	;gmelin	82633;	;formula	C10H14
chebi:37091				2-anthrol		194.22860	2-hydroxyanthracene	beta-hydroxyanthracene	2-anthracenol	Oc1ccc2cc3ccccc3cc2c1	2-anthrol	2-anthranol	BQBWUVWMUXGILF-UHFFFAOYSA-N	InChI=1S/C14H10O/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9,15H	C14H10O	anthracen-2-ol		chebi:37088		beilstein	1910178;	;cas	613-14-9;	;formula	C14H10O
chebi:85326				4,5-dihydroindolo[3,2-c]pyrrolo[3,2,1-ij]quinolin-7-one		QFVCUWRAJGNVLD-UHFFFAOYSA-N	O=c1n2CCc3cccc(c23)c2[nH]c3ccccc3c12	260.29000	4,5-dihydroindolo[3,2-c]pyrrolo[3,2,1-ij]quinolin-7(12H)-one	C17H12N2O	InChI=1S/C17H12N2O/c20-17-14-11-5-1-2-7-13(11)18-15(14)12-6-3-4-10-8-9-19(17)16(10)12/h1-7,18H,8-9H2				reaxys	5069875;	;formula	C17H12N2O;	;pmid	21390037
chebi:105426				LSM-16789		260.313	C13H12N2O2S	CCC1=C(C=C2C3=C(C(=CC(=O)N3)O)SC2=N1)C	QWMOYZZAFHNQKO-UHFFFAOYSA-N	InChI=1S/C13H12N2O2S/c1-3-8-6(2)4-7-11-12(18-13(7)14-8)9(16)5-10(17)15-11/h4-5H,3H2,1-2H3,(H2,15,16,17)				lincs	LSM-16789;	;formula	C13H12N2O2S
chebi:88939				DG(20:1(11Z)/16:0/0:0)		InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h17-18,37,40H,3-16,19-36H2,1-2H3/b18-17-/t37-/m0/s1	Diacylglycerol	DAG(36:1)	Diglyceride	PVMAYWXWGMZUAK-OKTLSVAYSA-N	DAG(20:1w9/16:0)	DG(20:1/16:0)	Diacylglycerol(36:1)	Diacylglycerol(20:1/16:0)	Diacylglycerol(20:1n9/16:0)	DG(36:1)	DG(20:1w9/16:0)	O(C[C@](CO)(OC(CCCCCCCCCCCCCCC)=O)[H])C(CCCCCCCCC/C=C\\CCCCCCCC)=O	623.003	DG(20:1n9/16:0)	DAG(20:1/16:0)	Diacylglycerol(20:1w9/16:0)	1-Eicosenoyl-2-palmitoyl-sn-glycerol	DAG(20:1n9/16:0)	C39H74O5	(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (11Z)-icos-11-enoate		chebi:18035		hmdb	HMDB07388;	;pmid	20671299;	;formula	C39H74O5
chebi:71419				phenazopyridine hydrochloride		2,6-Diamino-3-(phenylazo)pyridine monohydrochloride	3-Phenylazo-2,6-diaminopyridine hydrochloride	phenazopyridine monohydrochloride	QQBPIHBUCMDKFG-UHFFFAOYSA-N	InChI=1S/C11H11N5.ClH/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8;/h1-7H,(H4,12,13,14);1H	249.69900	Phenazopyridine HCl	3-(Phenylazo)-2,6-pyridinediamine hydrochloride	C11H12ClN5	Phenazopyridinium chloride	Cl.Nc1ccc(N=Nc2ccccc2)c(N)n1	3-(phenyldiazenyl)pyridine-2,6-diamine hydrochloride	2,6-Diamino-3-phenylazopyridine hydrochloride				wikipedia	Phenazopyridine_hydrochloride;	;kegg	C19290	D05450;	;formula	C11H12ClN5;	;cas	136-40-3;	;patent	US1680109	DE515781	US2008255062	WO2010038153	US1680110	US1680111	US1680108;	;pmid	19937817	633496	4178260	2922627	18967703	6483945	19941709	21376167	4086443	17020148	1902415	6868236	21863079	1760061	18051539	7178218	12806392	16466130	7362105	19376664;	;reaxys	4924060
chebi:102923				LSM-14269		InChI=1S/C35H42N4O6/c1-22-18-39(23(2)20-40)34(41)33-32(27-13-9-10-14-29(27)38(33)4)26-12-8-7-11-24(26)21-45-31(22)19-37(3)35(42)36-28-16-15-25(43-5)17-30(28)44-6/h7-17,22-23,31,40H,18-21H2,1-6H3,(H,36,42)/t22-,23+,31-/m0/s1	NTGYADANNGAILP-LWPQGVMLSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=C(C=C(C=C4)OC)OC)C5=CC=CC=C5N2C)[C@H](C)CO	614.733	C35H42N4O6		chebi:46867		lincs	LSM-14269;	;formula	C35H42N4O6
chebi:20993				aldehydo-D-glucosamine		FZHXIRIBWMQPQF-SLPGGIOYSA-N	InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1	2-amino-2-deoxy-D-glucose	C6H13NO5	179.17116	(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal	2-amino-2-deoxy-aldehydo-D-glucose	[H]C(=O)[C@H](N)[C@@H](O)[C@H](O)[C@H](O)CO		chebi:17315		beilstein	1724602;	;cas	3416-24-8;	;formula	C6H13NO5
chebi:112070				N-[(4R,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide		C28H37FN4O5	InChI=1S/C28H37FN4O5/c1-18-14-33(26(34)16-31(3)4)19(2)17-38-24-12-11-22(30-27(35)20-7-9-21(29)10-8-20)13-23(24)28(36)32(5)15-25(18)37-6/h7-13,18-19,25H,14-17H2,1-6H3,(H,30,35)/t18-,19+,25-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	528.617	JWVSYBUNCRQTID-CEYNDMKZSA-N		chebi:24995		lincs	LSM-23483;	;formula	C28H37FN4O5
chebi:45910				6-benzyl-1-(benzyloxymethyl)-5-isopropyluracil		6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL	TNK-651	TNK651	5-(1-methylethyl)-1-[(phenylmethoxy)methyl]-6-(phenylmethyl)-2,4(1H,3H)-pyrimidinedione	6-benzyl-1-[(benzyloxy)methyl]-5-(1-methylethyl)uracil	CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O	InChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)	6-benzyl-1-[(benzyloxy)methyl]-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione	364.43760	KSAAUHMSLCPIEX-UHFFFAOYSA-N	C22H24N2O3				cas	175739-42-1;	;pdbechem	TNK;	;reaxys	7496442;	;formula	C22H24N2O3
chebi:108426				N-(3-chlorophenyl)-2-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]thio]acetamide		C1=CC(=CC(=C1)Cl)NC(=O)CSC2=NN=C(O2)C3=NC=C(C=C3)C(F)(F)F	C16H10ClF3N4O2S	414.791	InChI=1S/C16H10ClF3N4O2S/c17-10-2-1-3-11(6-10)22-13(25)8-27-15-24-23-14(26-15)12-5-4-9(7-21-12)16(18,19)20/h1-7H,8H2,(H,22,25)	ARZITOZUTNWSOG-UHFFFAOYSA-N		chebi:13248		lincs	LSM-19802;	;formula	C16H10ClF3N4O2S
chebi:109601				LSM-21029		CCOC(=O)C1C(C(=C(N=C1C)C)C(=O)OCC)C(=O)OCC(=O)NC(C)C	396.436	ILICJIYOUZKPOK-UHFFFAOYSA-N	InChI=1S/C19H28N2O7/c1-7-26-17(23)14-11(5)21-12(6)15(18(24)27-8-2)16(14)19(25)28-9-13(22)20-10(3)4/h10,14,16H,7-9H2,1-6H3,(H,20,22)	C19H28N2O7				lincs	LSM-21029;	;formula	C19H28N2O7
chebi:1220				2-N-Dodecyltetrahydrothiophene		CCCCCCCCCCCCC1CCCS1	OGNMSZFPUKYWMR-UHFFFAOYSA-N	256.492	DTHT	C16H32S	2-N-Dodecyltetrahydrothiophene	InChI=1S/C16H32S/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-17-16/h16H,2-15H2,1H3				cas	78313-84-5;	;kegg	C11076;	;formula	C16H32S
chebi:82337				2-Amino-3-methyl-9H-pyrido[2,3-b]indole		InChI=1S/C12H11N3/c1-7-6-9-8-4-2-3-5-10(8)14-12(9)15-11(7)13/h2-6H,1H3,(H3,13,14,15)	Cc1cc2c(nc1N)[nH]c1ccccc21	C12H11N3	197.23580	IVLCGFRPPGNALI-UHFFFAOYSA-N	MeA-alpha-C				cas	68006-83-7;	;kegg	C19253;	;formula	C12H11N3
chebi:50078				3,2':5',3''-terthiophene		248.38992	3,2':5',3''-terthiophene	OQKJYJOKTGKIRJ-UHFFFAOYSA-N	InChI=1S/C12H8S3/c1-2-12(10-4-6-14-8-10)15-11(1)9-3-5-13-7-9/h1-8H	C12H8S3	c1cc(cs1)-c1ccc(s1)-c1ccsc1		chebi:50077		beilstein	3546022;	;cas	81294-16-8;	;formula	C12H8S3
chebi:67042				N-hexadecanoylsphinganine		DHC-A 18:0/16:0	N-(hexadecanoyl)-dihydroceramide	C16DH Cer	InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1	N-hexadecanoylsphinganine	N-hexadecanoyldihydroceramide	GCGTXOVNNFGTPQ-JHOUSYSJSA-N	N-hexadecanoyldihydrosphingosine	539.91660	C34H69NO3	N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide	N-(palmitoyl)-dihydroceramide	Cer(d18:0/16:0)	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC	N-palmitoyldihydrosphingosine	N-palmitoylsphinganine	N-(hexadecanoyl)-sphinganine	N-palmitoyldihydroceramide		chebi:31488		hmdb	HMDB11760;	;formula	C34H69NO3;	;lipid_maps_instance	LMSP02020001;	;patent	EP0803242;	;pmid	8543814;	;reaxys	1717165
chebi:74089				aspartyl adenylate beta-ketophosphonate isostere		KMYVNAQFBILXBR-WXGITVOHSA-N	C15H21N6O9P	InChI=1S/C15H21N6O9P/c16-6(1-9(23)24)7(22)3-31(27,28)29-2-8-11(25)12(26)15(30-8)21-5-20-10-13(17)18-4-19-14(10)21/h4-6,8,11-12,15,25-26H,1-3,16H2,(H,23,24)(H,27,28)(H2,17,18,19)/t6-,8+,11+,12+,15+/m0/s1	460.33580	aspartyl-phosphonate-adenosine	5'-O-{[(3S)-3-amino-4-carboxy-2-oxobutyl](hydroxy)phosphoryl}adenosine	N[C@@H](CC(O)=O)C(=O)CP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12		chebi:33706		pmid	15582453;	;formula	C15H21N6O9P;	;metacyc	CPD0-916
chebi:132931				alpha-putrescinylthymine		InChI=1S/C9H16N4O2/c10-3-1-2-4-11-5-7-6-12-9(15)13-8(7)14/h6,11H,1-5,10H2,(H2,12,13,14,15)	IBOLVNKLOOYDDG-UHFFFAOYSA-N	5-(4-aminobutylaminomethyl)uracil	212.249	N1C=C(C(NC1=O)=O)CNCCCCN	C9H16N4O2	Putthy	5-{[(4-aminobutyl)amino]methyl}pyrimidine-2,4(1H,3H)-dione	N-thyminylputrescine				cas	40451-54-5;	;pmid	4683479	6445427	4586777	2987859	6816277	6620460	6664879	7260058	6621398;	;formula	C9H16N4O2
chebi:20000				3-dehydroteasterone		446.66244	C28H46O4	(22R,23R)-22,23-dihydroxy-5alpha-campestane-3,6-dione	SVBMASFUJDIDJC-XFJIFGBKSA-N	(22R,23R,24S)-22,23-dihydroxy-5alpha-ergostane-3,6-dione	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C	InChI=1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3/t16-,17-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1	3,6-dioxo-Campestan-22R,23R-diol		chebi:47788		beilstein	3630917;	;kegg	C15792;	;knapsack	C00007262;	;formula	C28H46O4;	;lipid_maps_instance	LMST01030131
chebi:87326				3-methylheptyl acetate		SFCRZVSQIVWLKR-UHFFFAOYSA-N	C10H20O2	3-methylheptyl acetate	InChI=1S/C10H20O2/c1-4-5-6-9(2)7-8-12-10(3)11/h9H,4-8H2,1-3H3	172.26460	CCCCC(C)CCOC(C)=O		chebi:47622		formula	C10H20O2
chebi:126605				LSM-38168		CCC(=O)N(CC)C[C@@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=C(C=C3)C=CC	InChI=1S/C24H34N2O3/c1-4-8-17-11-13-18(14-12-17)23-20(15-25(6-3)22(28)5-2)26(21(23)16-27)24(29)19-9-7-10-19/h4,8,11-14,19-21,23,27H,5-7,9-10,15-16H2,1-3H3/t20-,21+,23-/m1/s1	398.539	TZEUCKCBNOSTOD-FUPPJEDESA-N	C24H34N2O3				lincs	LSM-38168;	;formula	C24H34N2O3
chebi:37162				trans-2-dodecenoic acid		(2E)-dodec-2-enoic acid	C12H22O2	12:1, n-10 trans	C(CCCCCCCC)/C=C/C(=O)O	trans-dodec-2-enoic acid	2-lauroleic acid	PAWGRNGPMLVJQH-ZHACJKMWSA-N	(E)-2-dodecenoic acid	C12:1, n-10 trans	trans-2-lauroleic acid	2t-Dodecensaeure	Dodecen-(2t)-saeure	InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+	198.302		chebi:38371		beilstein	1722819;	;lipid_maps_instance	LMFA01030037;	;pmid	3943313;	;formula	C12H22O2;	;reaxys	1722819
chebi:30156		chebi:4580	chebi:12184		6,7-dihydropteridine		InChI=1S/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4H,1-2H2	KVDQMARGGBLIJM-UHFFFAOYSA-N	6,7-Dihydropteridine	6,7-dihydropteridine	C1CN=c2ncncc2=N1	Dihydropteridine	134.13880	C6H6N4		chebi:13614		kegg	C05649;	;formula	C6H6N4
chebi:116892				N2,N4-bis(4-methoxyphenyl)pyrimidine-2,4-diamine		322.362	C18H18N4O2	COC1=CC=C(C=C1)NC2=NC(=NC=C2)NC3=CC=C(C=C3)OC	InChI=1S/C18H18N4O2/c1-23-15-7-3-13(4-8-15)20-17-11-12-19-18(22-17)21-14-5-9-16(24-2)10-6-14/h3-12H,1-2H3,(H2,19,20,21,22)	CZZKMTODGZXDCD-UHFFFAOYSA-N		chebi:51683		lincs	LSM-28343;	;formula	C18H18N4O2
chebi:124954				[(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-oxanyl)methanone		446.539	C27H30N2O4	WEWNASFFNNZWGL-DFCKQENNSA-N	COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)N[C@@H]([C@H]4[C@@H]3N(CC4)C(=O)C5CCOCC5)CO	InChI=1S/C27H30N2O4/c1-32-21-7-4-18(5-8-21)2-3-19-6-9-24-23(16-19)26-22(25(17-30)28-24)10-13-29(26)27(31)20-11-14-33-15-12-20/h4-9,16,20,22,25-26,28,30H,10-15,17H2,1H3/t22-,25+,26-/m0/s1				lincs	LSM-36413;	;formula	C27H30N2O4
chebi:125869				N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		732.793	C39H43F3N6O5	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO	InChI=1S/C39H43F3N6O5/c1-24-20-48(25(2)23-49)36(50)19-28-18-31(45-38(52)44-30-14-12-29(13-15-30)39(40,41)42)16-17-34(28)53-35(24)22-47(3)21-26-8-10-27(11-9-26)37(51)46-33-7-5-4-6-32(33)43/h4-18,24-25,35,49H,19-23,43H2,1-3H3,(H,46,51)(H2,44,45,52)/t24-,25-,35+/m1/s1	YPKBHAMQCQAOQB-IOAOZTLTSA-N		chebi:22702		lincs	LSM-37436;	;formula	C39H43F3N6O5
chebi:32342				ent-6alpha-Hydroxybuphanisine		VCFGXYUXSWZFDE-SQBBPKDDSA-N	C17H19NO4	CO[C@H]1C[C@@H]2N3CC[C@@]2(C=C1)c1cc2OCOc2cc1[C@H]3O	InChI=1S/C17H19NO4/c1-20-10-2-3-17-4-5-18(15(17)6-10)16(19)11-7-13-14(8-12(11)17)22-9-21-13/h2-3,7-8,10,15-16,19H,4-6,9H2,1H3/t10-,15+,16-,17+/m1/s1	ent-6alpha-Hydroxybuphanisine	301.338				kegg	C12192;	;formula	C17H19NO4
chebi:47968				N-acetylmuramic acid 6-phosphate		373.25040	MurNAc 6-phosphate	2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucose 6-(dihydrogen phosphate)	2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-D-glucose	C[C@@H](O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC(O)[C@@H]1NC(C)=O)C(O)=O	NMEMTQKUEVNSPV-MKFCKLDKSA-N	MurNAc-6-P	InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4-,6-,7-,8-,9-,11?/m1/s1	C11H20NO11P		chebi:25432		kegg	C16698;	;formula	C11H20NO11P
chebi:94200				LSM-4820		OSMBHPUZSJCCFM-UHFFFAOYSA-N	C25H22FNO5	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=C(C2=O)C#CC3=CC=CC=C3F	InChI=1S/C25H22FNO5/c1-30-21-15-17(16-22(31-2)24(21)32-3)10-13-23(28)27-14-6-8-19(25(27)29)12-11-18-7-4-5-9-20(18)26/h4-5,7-10,13,15-16H,6,14H2,1-3H3	435.445				lincs	LSM-4820;	;formula	C25H22FNO5
chebi:59039				cromoglycate(2-)		C23H14O11	InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/p-2	5,5'-[(2-hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-chromene-2-carboxylate)	466.35070	5,5'-[(2-hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-1-benzopyran-2-carboxylate)	OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O	IMZMKUWMOSJXDT-UHFFFAOYSA-L	cromoglycate		chebi:28965		beilstein	3659374;	;formula	C23H14O11
chebi:16971		chebi:22709	chebi:13877	chebi:11136	chebi:3026		benzene-1,2,4-triol		1,2,4-Trihydroxybenzene	1,2,4-Benzenetriol	1,2,4-benzenetriol	Hydroxyhydroquinone	Oc1ccc(O)c(O)c1	126.11004	GGNQRNBDZQJCCN-UHFFFAOYSA-N	C6H6O3	InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H	Benzene-1,2,4-triol	benzene-1,2,4-triol	Hydroxyquinol				wikipedia	Benzene-1\,2\,4-triol;	;um-bbd_compid	c0264;	;pdbechem	HQN;	;kegg	C02814;	;formula	C6H6O3;	;cas	533-73-3;	;pmid	21396889	24578277	24803113;	;knapsack	C00031480;	;metacyc	CPD-8130
chebi:106709				N-[(4S,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		474.594	C25H38N4O5	InChI=1S/C25H38N4O5/c1-16-12-29(23(30)14-27(3)4)17(2)15-34-21-10-9-19(26-24(31)18-7-8-18)11-20(21)25(32)28(5)13-22(16)33-6/h9-11,16-18,22H,7-8,12-15H2,1-6H3,(H,26,31)/t16-,17-,22-/m0/s1	JUIHLWHRNYURSY-HOIFWPIMSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C		chebi:24995		lincs	LSM-18066;	;formula	C25H38N4O5
chebi:5818				hydroxyzine		Hydroxyzine	Hydroxine	Hydroxyzin	C21H27ClN2O2	OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1	Hydroxizinum	hydroxyzinum	hidroxizina	2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethanol	Hydroxycine	Hydroxizine	374.90406	ZQDWXGKKHFNSQK-UHFFFAOYSA-N	hydroxyzine	Hychotine	InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2		chebi:46789		wikipedia	Hydroxyzine;	;beilstein	321392;	;lincs	LSM-5103;	;kegg	D08054	C07045;	;hmdb	HMDB14697;	;formula	C21H27ClN2O2;	;patent	US2899436;	;cas	68-88-2;	;drugbank	DB00557;	;pmid	19348661	15233966	19057127;	;reaxys	321392
chebi:29076		chebi:1316	chebi:19819	chebi:11667		3''-adenylylstreptomycin		InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1	C31H51N12O18P	CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N	XXCKFFAFJMNLBC-YSLWDUGSSA-N	3''-Adenylylstreptomycin	[3-(5'-adenylyl)-2-deoxy-2-(dimethylamino)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine}	910.78000		chebi:17478	chebi:37096		kegg	C03462;	;formula	C31H51N12O18P
chebi:73308				2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate		C18H15N2O4	2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate	SNMCWIDCSPHZRD-UHFFFAOYSA-M	323.32270	InChI=1S/C18H16N2O4/c1-10-15(20-8-4-3-5-14(20)17(10)24-2)16(21)11-6-7-13(19)12(9-11)18(22)23/h3-9H,19H2,1-2H3,(H,22,23)/p-1	COc1c(C)c(C(=O)c2ccc(N)c(c2)C([O-])=O)n2ccccc12		chebi:22494		formula	C18H15N2O4
chebi:128265				(1R)-N-(3,5-dimethyl-4-isoxazolyl)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C23H29N5O6S/c1-5-35(31,32)27-10-23(11-27)12-28(22(30)25-20-13(2)26-34-14(20)3)18(9-29)21-19(23)16-7-6-15(33-4)8-17(16)24-21/h6-8,18,24,29H,5,9-12H2,1-4H3,(H,25,30)/t18-/m0/s1	DXDVJROCPRKFRC-SFHVURJKSA-N	C23H29N5O6S	503.573	CCS(=O)(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)NC5=C(ON=C5C)C				lincs	LSM-39820;	;formula	C23H29N5O6S
chebi:101104				N-[(2R,3R,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-pyridinecarboxamide		InChI=1S/C18H23N3O4/c22-11-16-15(21-18(24)13-5-7-19-8-6-13)4-3-14(25-16)9-17(23)20-10-12-1-2-12/h3-8,12,14-16,22H,1-2,9-11H2,(H,20,23)(H,21,24)/t14-,15+,16-/m0/s1	345.394	C18H23N3O4	C1CC1CNC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CC=NC=C3	UGRHUCUWEJLITN-XHSDSOJGSA-N		chebi:25529		lincs	LSM-12473;	;formula	C18H23N3O4
chebi:27724		chebi:1198	chebi:19690		2-Methylbenzyl alcohol		2-methylbenzyl alcohol	InChI=1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3	(2-methylphenyl)methanol	2-Methylbenzyl alcohol	122.165	XPNGNIFUDRPBFJ-UHFFFAOYSA-N	C8H10O	Cc1ccccc1CO		chebi:25281		cas	89-95-2;	;um-bbd_compid	c0249;	;kegg	C07213;	;formula	C8H10O
chebi:5626				Harringtonine		HAVJATCHLFRDHY-KSZYUSJVSA-N	InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/t23-,24-,27+,28-/m1/s1	Harringtonine	531.596	C28H37NO9	COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CCN3CCC[C@]23C=C1OC				cas	26833-85-2;	;kegg	C10597;	;knapsack	C00002342;	;formula	C28H37NO9
chebi:107029				N-(1,3-dimethyl-2-oxo-5-benzimidazolyl)-2-benzofurancarboxamide		InChI=1S/C18H15N3O3/c1-20-13-8-7-12(10-14(13)21(2)18(20)23)19-17(22)16-9-11-5-3-4-6-15(11)24-16/h3-10H,1-2H3,(H,19,22)	NVIHPLVUGWRHEM-UHFFFAOYSA-N	321.331	C18H15N3O3	CN1C2=C(C=C(C=C2)NC(=O)C3=CC4=CC=CC=C4O3)N(C1=O)C				lincs	LSM-18383;	;formula	C18H15N3O3
chebi:95685				1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[4-(4-methyl-1-piperazinyl)phenyl]urea		InChI=1S/C28H44N8O4/c1-21-16-36(22(2)19-37)27(38)6-5-11-35-17-24(30-31-35)20-40-26(21)18-33(4)28(39)29-23-7-9-25(10-8-23)34-14-12-32(3)13-15-34/h7-10,17,21-22,26,37H,5-6,11-16,18-20H2,1-4H3,(H,29,39)/t21-,22+,26+/m1/s1	C28H44N8O4	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCN(CC4)C)N=N2)[C@@H](C)CO	AFGWKCDRVGDDFW-UFPGJGBJSA-N	556.701		chebi:24995		lincs	LSM-7064;	;formula	C28H44N8O4
chebi:85769				phosphatidylcholine 42:10		GPCho(42:10)	PC 42:10	PC(42:10)	854.1459	phosphatidylcholine(42:10)	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C50H80NO8P		chebi:57643		formula	C50H80NO8P
chebi:99448				(3R,6aR,8R,10aR)-3-hydroxy-8-[2-[2-(1-methyl-4-imidazolyl)ethylamino]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		539.548	CN1C=C(N=C1)CCNC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)NC4=CC=C(C=C4)C(F)(F)F)O	InChI=1S/C25H32F3N5O5/c1-32-11-18(30-15-32)8-9-29-23(35)10-20-6-7-21-22(38-20)14-37-13-19(34)12-33(21)24(36)31-17-4-2-16(3-5-17)25(26,27)28/h2-5,11,15,19-22,34H,6-10,12-14H2,1H3,(H,29,35)(H,31,36)/t19-,20-,21-,22+/m1/s1	TWGHTEGHSVIJBR-YSFYHYPLSA-N	C25H32F3N5O5				lincs	LSM-10827;	;formula	C25H32F3N5O5
chebi:73934				(S)-2-chloropropanoate		(S)-2-chloropropanoate	(2S)-2-chloropropanoate	InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/p-1/t2-/m0/s1	GAWAYYRQGQZKCR-REOHCLBHSA-M	C3H4ClO2	C[C@H](Cl)C([O-])=O	(S)-2-chloropropionate	107.51600		chebi:35757		reaxys	3930579;	;formula	C3H4ClO2;	;pmid	15781461
chebi:126087				1-[(1R,2aR,8bR)-1-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-1-propanone		400.493	CCC(=O)N1[C@H]2CN(C3=CC=CC=C3[C@H]2[C@@H]1CO)S(=O)(=O)C4=CC=CC=C4C	JZJDAFMFJLEAEU-BBTUJRGHSA-N	InChI=1S/C21H24N2O4S/c1-3-20(25)23-17-12-22(28(26,27)19-11-7-4-8-14(19)2)16-10-6-5-9-15(16)21(17)18(23)13-24/h4-11,17-18,21,24H,3,12-13H2,1-2H3/t17-,18-,21+/m0/s1	C21H24N2O4S				lincs	LSM-37654;	;formula	C21H24N2O4S
chebi:111151				4-(dimethylamino)-N-[[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	InChI=1S/C29H50N4O7S/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-41(7,37)38)13-14-26(25)40-23(3)11-8-9-16-39-27(21)19-32(6)28(35)12-10-15-31(4)5/h13-14,17,21-23,27,30,34H,8-12,15-16,18-20H2,1-7H3/t21-,22-,23-,27-/m1/s1	C29H50N4O7S	MTZUJVYQNWSRMQ-DVAKJLRASA-N	598.797		chebi:24995		lincs	LSM-22594;	;formula	C29H50N4O7S
chebi:118833				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3-oxanyl]propanamide		InChI=1S/C18H33N3O4/c1-2-17(23)20-15-7-6-14(25-16(15)13-22)12-18(24)19-8-11-21-9-4-3-5-10-21/h14-16,22H,2-13H2,1H3,(H,19,24)(H,20,23)/t14-,15+,16+/m1/s1	355.473	CCC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CC(=O)NCCN2CCCCC2	FOYMHNRGVNUWHD-PMPSAXMXSA-N	C18H33N3O4				lincs	LSM-30282;	;formula	C18H33N3O4
chebi:17458		chebi:21775	chebi:12524	chebi:7327		N-methyltyramine		4-[2-(methylamino)ethyl]phenol	AXVZFRBSCNEKPQ-UHFFFAOYSA-N	151.20566	Methyl-4-tyramine	CNCCc1ccc(O)cc1	InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3	C9H13NO	N-Methyltyramine	p-(2-Methylaminoethyl)phenol	4-Hydroxy-N-methylphenethylamine				cas	370-98-9;	;lincs	LSM-37200;	;kegg	C02442;	;knapsack	C00027432;	;formula	C9H13NO
chebi:82148				Schradan		InChI=1S/C8H24N4O3P2/c1-9(2)16(13,10(3)4)15-17(14,11(5)6)12(7)8/h1-8H3	C8H24N4O3P2	CN(C)P(=O)(OP(=O)(N(C)C)N(C)C)N(C)C	SZKKRCSOSQAJDE-UHFFFAOYSA-N	Octamethyl pyrophosphortetramide	286.24870				cas	152-16-9;	;kegg	C19015;	;formula	C8H24N4O3P2
chebi:66717				Paecilopeptin		InChI=1S/C13H24N2O3/c1-8(2)6-11(14-10(5)17)13(18)15-12(7-16)9(3)4/h7-9,11-12H,6H2,1-5H3,(H,14,17)(H,15,18)/t11-,12+/m0/s1	C13H24N2O3	(2S)-2-acetamido-4-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]pentanamide	CC(C)C[C@H](NC(C)=O)C(=O)N[C@H](C=O)C(C)C	256.34130	N2-Acetyl-N-[(2S)-3-methyl-1-oxo-2-butanyl]-L-leucinamide	FCSVBIFJBYWEQD-NWDGAFQWSA-N		chebi:51569		pmid	12506985;	;formula	C13H24N2O3
chebi:2131				5-methyl-3-isoxazolyl sulfate		RQDUXWSGZLYVCI-UHFFFAOYSA-N	InChI=1S/C4H5NO5S/c1-3-2-4(5-9-3)10-11(6,7)8/h2H,1H3,(H,6,7,8)	179.15100	Cc1cc(OS(O)(=O)=O)no1	5-methyl-1,2-oxazol-3-yl hydrogen sulfate	C4H5NO5S		chebi:37839		beilstein	1107973;	;kegg	C11105;	;reaxys	1107973;	;formula	C4H5NO5S
chebi:52596				isoglobotetraosyl ceramide		N-acetyl-alpha-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	C45H79N2O23R	Cytolipin R	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O	isoglobotetraosyl ceramides	1031.14290		chebi:23075		cas	12244-28-9;	;formula	C45H79N2O23R
chebi:2672				Ammothamnine		C15H24N2O2	264.364	C1[C@]2(CN3[C@@]([C@]4(CCC[N+](CC1)([C@@]24[H])[O-])[H])(CCCC3=O)[H])[H]	XVPBINOPNYFXID-LHDUFFHYSA-N	Matrine N-oxide	Oxymatrine	Ammothamnine	InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1				cas	16837-52-8;	;kegg	C10749;	;knapsack	C00007758;	;formula	C15H24N2O2
chebi:102946				LSM-14292		476.572	InChI=1S/C26H32N6O3/c1-3-11-31-22-14-32-21(7-6-19(26(32)35)17-5-4-9-27-12-17)24(31)23(20(22)15-33)25(34)28-10-8-18-13-30(2)16-29-18/h4-7,9,12-13,16,20,22-24,33H,3,8,10-11,14-15H2,1-2H3,(H,28,34)/t20-,22-,23+,24+/m0/s1	C26H32N6O3	HJZHDZIYUXDLGN-IQFVJIFQSA-N	CCCN1[C@H]2CN3C(=CC=C(C3=O)C4=CN=CC=C4)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCCC5=CN(C=N5)C				lincs	LSM-14292;	;formula	C26H32N6O3
chebi:96840				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcyclohexanecarboxamide		C23H39N5O4	UQDZIKNGRITESQ-LQWHRVPQSA-N	InChI=1S/C23H39N5O4/c1-17-13-27(18(2)15-29)22(30)10-7-11-28-20(12-24-25-28)16-32-21(17)14-26(3)23(31)19-8-5-4-6-9-19/h12,17-19,21,29H,4-11,13-16H2,1-3H3/t17-,18+,21+/m1/s1	449.588	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3CCCCC3)[C@@H](C)CO		chebi:24995		lincs	LSM-8219;	;formula	C23H39N5O4
chebi:101678				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-methoxyacetamide		COCC(=O)N[C@@H]1C=C[C@H](O[C@H]1CO)CC(=O)N2CCCCC2	326.389	InChI=1S/C16H26N2O5/c1-22-11-15(20)17-13-6-5-12(23-14(13)10-19)9-16(21)18-7-3-2-4-8-18/h5-6,12-14,19H,2-4,7-11H2,1H3,(H,17,20)/t12-,13+,14-/m0/s1	C16H26N2O5	BHRCWANBCSKYFS-MJBXVCDLSA-N				lincs	LSM-13041;	;formula	C16H26N2O5
chebi:89157				DG(18:3(6Z,9Z,12Z)/20:2(11Z,14Z)/0:0)		Diacylglycerol(18:3/20:2)	DG(38:5)	DAG(38:5)	642.993	Diacylglycerol	DG(18:3/20:2)	Diglyceride	(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (11Z,14Z)-icosa-11,14-dienoate	DAG(18:3/20:2)	1-g-Linolenoyl-2-eicosadienoyl-sn-glycerol	Diacylglycerol(18:3w6/20:2w6)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	NHUHHZGAZPWFFY-JZFQNZMYSA-N	Diacylglycerol(38:5)	DG(18:3n6/20:2n6)	1-gamma-Linolenoyl-2-eicosadienoyl-sn-glycerol	DG(18:3w6/20:2w6)	C41H70O5	DAG(18:3n6/20:2n6)	DAG(18:3w6/20:2w6)	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,25,27,39,42H,3-10,15-16,20,22-24,26,28-38H2,1-2H3/b13-11-,14-12-,19-17-,21-18-,27-25-/t39-/m0/s1	Diacylglycerol(18:3n6/20:2n6)		chebi:18035		hmdb	HMDB07283;	;pmid	20671299;	;formula	C41H70O5
chebi:77478				alpha-D-mannosyl phosphomycoketide		C38H77O9P	(4S,8S,12S,16S,20S-pentamethylheptacosanyl)-alpha-D-mannosyl phosphate	mannosyl-1alpha-phosphomycoketide C32	alpha-mannosyl phosphomycoketide	1-O-(hydroxy{[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl)-alpha-D-mannopyranose	CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	C32 mannosyl alpha-1 PM	BWDAWKXFHWFXEQ-ICHHDKBFSA-N	C32 alphaMPM	InChI=1S/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/t29-,30-,31-,32-,33-,34+,35+,36-,37-,38+/m0/s1	708.98630				pmid	23530121;	;formula	C38H77O9P
chebi:78968				ascr#30		(16R)-16-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]heptadecanoic acid	XIVYAVYHUZLGIV-AIDNLNPPSA-N	416.59190	C23H44O6	C[C@H](CCCCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	InChI=1S/C23H44O6/c1-18(28-23-21(25)17-20(24)19(2)29-23)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(26)27/h18-21,23-25H,3-17H2,1-2H3,(H,26,27)/t18-,19+,20-,21-,23-/m1/s1	16R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-heptadecanoic acid		chebi:25384		smid	ascr%2330%0D;	;cas	1355681-75-2;	;pmid	22239548;	;formula	C23H44O6;	;reaxys	22233460
chebi:72990				3''-deamino-3''-hydroxykanamycin B		InChI=1S/C18H36N4O11/c19-2-6-9(24)11(26)8(22)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)12(27)10(25)7(3-23)31-18/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1	MOWMHIINUAQFMU-DNBVWFFRSA-N	Nebramycin III	NK 1012-1	NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	484.49860	nebramycin factor 3	(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl alpha-D-glucopyranoside	C18H36N4O11				cas	31077-70-0;	;metacyc	CPD-14139;	;pmid	22374809;	;formula	C18H36N4O11;	;reaxys	1694161
chebi:119231				LSM-30680		InChI=1S/C33H36N4O5S/c1-22-18-37(23(2)20-38)33(39)32-31(28-11-7-8-12-29(28)36(32)4)27-10-6-5-9-25(27)21-42-30(22)19-35(3)43(40,41)26-15-13-24(17-34)14-16-26/h5-16,22-23,30,38H,18-21H2,1-4H3/t22-,23+,30+/m0/s1	600.730	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C#N)C5=CC=CC=C5N2C)[C@H](C)CO	JOGVUONFALHXEE-DDFCPOBKSA-N	C33H36N4O5S		chebi:46867		lincs	LSM-30680;	;formula	C33H36N4O5S
chebi:128802				2-cyclopropyl-1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		C21H27N3O3	InChI=1S/C21H27N3O3/c1-23-17-8-14(27-2)5-6-15(17)19-20(23)16(9-25)22-10-21(19)11-24(12-21)18(26)7-13-3-4-13/h5-6,8,13,16,22,25H,3-4,7,9-12H2,1-2H3/t16-/m1/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](NCC34CN(C4)C(=O)CC5CC5)CO	VJUFLZFKXZVQNQ-MRXNPFEDSA-N	369.458				lincs	LSM-40354;	;formula	C21H27N3O3
chebi:118733				2-[(2R,3R,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide		InChI=1S/C19H29N3O5S/c1-22(2)12-6-11-20-19(24)13-15-9-10-17(18(14-23)27-15)21-28(25,26)16-7-4-3-5-8-16/h3-5,7-10,15,17-18,21,23H,6,11-14H2,1-2H3,(H,20,24)/t15-,17-,18+/m1/s1	ISYSKPLJKWXOBQ-NXHRZFHOSA-N	C19H29N3O5S	411.517	CN(C)CCCNC(=O)C[C@H]1C=C[C@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2		chebi:35358		lincs	LSM-30182;	;formula	C19H29N3O5S
chebi:79351				epi-progoitrin		InChI=1S/C11H19NO9S2/c1-2-5(14)3-7(12-23(18,19)20)22-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7-/t5-,6-,8-,9+,10-,11+/m1/s1	1-S-[(1Z,3S)-3-hydroxy-N-(sulfooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\S(O)(=O)=O)/C[C@@H](C=C)O	LHAVWGNSJBYOAH-KBHNZSCUSA-N	C11H19NO9S2	373.402		chebi:79350		cas	19237-18-4;	;agr	IND20419779;	;pmid	12696966;	;formula	C11H19NO9S2;	;reaxys	9951982
chebi:7207				N'-acetylisoniazid		CVBGNAKQQUWBQV-UHFFFAOYSA-N	179.17608	Acetylisoniazid	InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)	Acetyl isoniazid	(N)1-Acetylisoniazid	1-Acetyl-2-isonicotinoylhydrazine	N-Acetylisonicotinylhydrazide	CC(=O)NNC(=O)c1ccncc1	N-acetyl-N'-isonicotinoylhydrazine	N-Acetylisoniazid	N'-acetylpyridine-4-carbohydrazide	C8H9N3O2		chebi:35363		cas	1078-38-2;	;kegg	C07585;	;pmid	12503812;	;formula	C8H9N3O2;	;reaxys	154108
chebi:70660				(2S)-6-formyl-8-methyl-7-O-methylpinocembrin		HGTSZOYDQGUVER-AWEZNQCLSA-N	(2S)-5-hydroxy-7-methoxy-8-methyl-4-oxo-2-phenyl-3,4-dihydro-2H-chromene-6-carbaldehyde	312.31660	C18H16O5	COc1c(C)c2O[C@@H](CC(=O)c2c(O)c1C=O)c1ccccc1	InChI=1S/C18H16O5/c1-10-17(22-2)12(9-19)16(21)15-13(20)8-14(23-18(10)15)11-6-4-3-5-7-11/h3-7,9,14,21H,8H2,1-2H3/t14-/m0/s1		chebi:17478	chebi:38738	chebi:38748		pmid	20886838;	;formula	C18H16O5;	;reaxys	5449075
chebi:99664				N-[(4R,7S,8S)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3	497.584	JFYAEFCKASRCBE-XLNZFTOWSA-N	C27H35N3O6	InChI=1S/C27H35N3O6/c1-18-14-30(26(32)20-9-7-6-8-10-20)19(2)16-36-23-12-11-21(28-25(31)17-34-4)13-22(23)27(33)29(3)15-24(18)35-5/h6-13,18-19,24H,14-17H2,1-5H3,(H,28,31)/t18-,19+,24+/m0/s1		chebi:24995		lincs	LSM-11043;	;formula	C27H35N3O6
chebi:125296				LSM-36767		WZQFXUZVDOKBHE-HIFRSBDPSA-N	C[C@@H]1CC=CCCC(=O)N[C@@H](CC(=O)O1)C2=CC=CC=C2	C17H21NO3	287.354	InChI=1S/C17H21NO3/c1-13-8-4-2-7-11-16(19)18-15(12-17(20)21-13)14-9-5-3-6-10-14/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H,18,19)/t13-,15+/m1/s1		chebi:24995		lincs	LSM-36767;	;formula	C17H21NO3
chebi:91110				o-aminoacetophenone		2'-aminoacetophenone	5 kaal	1-(2-aminophenyl)ethanone	ortho-aminoacetophenone	135.163	o-aminophenyl methyl ketone	1-acetyl-2-aminobenzene	InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3	C=1C(=C(C=CC1)N)C(C)=O	GTDQGKWDWVUKTI-UHFFFAOYSA-N	2-aminoacetophenone	2-acetylaniline	2-acetylphenylamine	o-acetylaniline	o-aminoacetylbenzene	C8H9NO		chebi:76224		cas	551-93-9;	;pmid	8920148	11946045	25043228	25614099	26804051	25047450	26935176	25488497	21054900	26777086	110829;	;formula	C8H9NO;	;reaxys	386122
chebi:16821		chebi:42059	chebi:20468		4-oxo-L-proline		C5H7NO3	HFXAFXVXPMUQCQ-BYPYZUCNSA-N	129.11400	4-Oxo-L-proline	InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/t4-/m0/s1	4-oxo-L-proline	OC(=O)[C@@H]1CC(=O)CN1	4-ketoproline	(2S)-4-oxopyrrolidine-2-carboxylic acid		chebi:37011	chebi:83822		cas	2002-02-0;	;pdbechem	DPL;	;kegg	C01877;	;formula	C5H7NO3;	;beilstein	82135;	;reaxys	82135
chebi:88833				cis-3-Hexenyl salicylate		IEPWIPZLLIOZLU-ARJAWSKDSA-N	cis-3-Hexenyl salicylic acid	SID26757650	220.265	(3Z)-hex-3-en-1-yl 2-hydroxybenzoate	C13H16O3	CC/C=C\\CCOC(C1=CC=CC=C1O)=O	InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3-		chebi:36054		hmdb	HMDB61942;	;pmid	18035471	20809147	24040645	15898496	8987857	16956469	19704435	22516741	6851526;	;formula	C13H16O3
chebi:106009				3-methyl-6-thiophen-2-yl-4-isoxazolo[5,4-b]pyridinecarboxylic acid ethyl ester		288.323	InChI=1S/C14H12N2O3S/c1-3-18-14(17)9-7-10(11-5-4-6-20-11)15-13-12(9)8(2)16-19-13/h4-7H,3H2,1-2H3	C14H12N2O3S	XSUSZVZRZLIAQA-UHFFFAOYSA-N	CCOC(=O)C1=CC(=NC2=C1C(=NO2)C)C3=CC=CS3				lincs	LSM-17370;	;formula	C14H12N2O3S
chebi:89607				PGF2a ethanolamide		PGF2a EA	C22H39NO5	Prostaglanding F2a ethanolamideN-(8Z,11Z,14Z-icosatrienoyl)-ethanolamide	397.550	Prostaglandin F2alpha-EA	O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)CCCCC)C/C=C/CCCC(NCCO)=O	XCVCLIRZZCGEMU-FPLRWIMGSA-N	PGF2alpha-EA	InChI=1S/C22H39NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4+,13-12+/t17-,18+,19+,20-,21+/m0/s1	(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide	N-(9S,11R,15S-Trihydroxy-5Z,13E-prostadienoyl)-ethanolamine		chebi:29348		hmdb	HMDB13628;	;pmid	12560208	21359215	11997249	12692337	12056855;	;formula	C22H39NO5
chebi:114594				2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione		JSCUZLUQVFQIII-UHFFFAOYSA-N	292.371	CC1(CC(=O)C(C(=O)C1)CC2C(=O)CC(CC2=O)(C)C)C	InChI=1S/C17H24O4/c1-16(2)6-12(18)10(13(19)7-16)5-11-14(20)8-17(3,4)9-15(11)21/h10-11H,5-9H2,1-4H3	C17H24O4		chebi:67265		lincs	LSM-26056;	;formula	C17H24O4
chebi:122090				2-(4-methylsulfonylphenyl)-6-imidazo[1,2-a]pyridinecarboxylic acid methyl ester		InChI=1S/C16H14N2O4S/c1-22-16(19)12-5-8-15-17-14(10-18(15)9-12)11-3-6-13(7-4-11)23(2,20)21/h3-10H,1-2H3	COC(=O)C1=CN2C=C(N=C2C=C1)C3=CC=C(C=C3)S(=O)(=O)C	330.360	HRYONIHVKTWMKB-UHFFFAOYSA-N	C16H14N2O4S				lincs	LSM-33533;	;formula	C16H14N2O4S
chebi:69716				Euphorbiaproliferin E		XUCRDWQKBZSMQZ-KWSBIESESA-N	[H][C@@]12C[C@](C)(OC(C)=O)[C@]1([H])[C@@]1([H])[C@@]3(C)OC[C@@]1([C@H](OC(C)=O)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)C[C@]1(O)[C@H]3OC(=O)c1ccccc1)C(=O)[C@@H]2OC(=O)c1ccccc1	InChI=1S/C40H44O13/c1-20-17-40(47)28(29(20)49-21(2)41)33(50-22(3)42)39-19-48-38(6,36(40)52-35(46)25-15-11-8-12-16-25)31(39)27-26(18-37(27,5)53-23(4)43)30(32(39)44)51-34(45)24-13-9-7-10-14-24/h7-16,20,26-31,33,36,47H,17-19H2,1-6H3/t20-,26+,27-,28+,29-,30+,31-,33+,36-,37-,38+,39-,40+/m0/s1	732.76960	3beta,5alpha,10beta-tri-O-acetyl-8beta,14beta-di-O-benzoylcyclomyrsinol	C40H44O13		chebi:36054		pmid	21928782;	;formula	C40H44O13
chebi:116881				2-[[6-amino-2-[3-(dimethylamino)propylamino]-5-nitro-4-pyrimidinyl]amino]ethanol		InChI=1S/C11H21N7O3/c1-17(2)6-3-4-14-11-15-9(12)8(18(20)21)10(16-11)13-5-7-19/h19H,3-7H2,1-2H3,(H4,12,13,14,15,16)	CN(C)CCCNC1=NC(=C(C(=N1)NCCO)[N+](=O)[O-])N	C11H21N7O3	299.330	XLCMMYQQNBEXRV-UHFFFAOYSA-N				lincs	LSM-28332;	;formula	C11H21N7O3
chebi:103893				4-(2-methyl-1-piperidinyl)quinazoline		BOEIMGXBJBIBFB-UHFFFAOYSA-N	C14H17N3	227.305	InChI=1S/C14H17N3/c1-11-6-4-5-9-17(11)14-12-7-2-3-8-13(12)15-10-16-14/h2-3,7-8,10-11H,4-6,9H2,1H3	CC1CCCCN1C2=NC=NC3=CC=CC=C32				lincs	LSM-15246;	;formula	C14H17N3
chebi:106803				N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4CC4	C33H49N3O6S	IJPCFLZWEMVLEC-VUKRRIEASA-N	InChI=1S/C33H49N3O6S/c1-23-9-14-29(15-10-23)43(39,40)34-28-13-16-31-30(18-28)33(38)36(25(3)22-37)19-24(2)32(21-35(5)20-27-11-12-27)41-17-7-6-8-26(4)42-31/h9-10,13-16,18,24-27,32,34,37H,6-8,11-12,17,19-22H2,1-5H3/t24-,25+,26-,32-/m1/s1	615.826		chebi:24995		lincs	LSM-18158;	;formula	C33H49N3O6S
chebi:68378				3-O-[beta-D-glucopyranosyl]-28-O-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl]arjunolic acid		[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC2	959.12150	InChI=1S/C48H78O19/c1-21-29(53)32(56)35(59)39(62-21)65-37-34(58)31(55)26(19-50)64-41(37)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(52)38(66-40-36(60)33(57)30(54)25(18-49)63-40)45(5,20-51)27(44)10-11-47(28,7)46(22,6)13-15-48/h8,21,23-41,49-60H,9-20H2,1-7H3/t21-,23-,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1	IYMDTUUDLAHXGD-HADMNRPSSA-N	C48H78O19	2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-O-[(2alpha,3beta)-3-(beta-D-glucopyranosyloxy)-2,23-dihydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose				pmid	21288041;	;formula	C48H78O19;	;reaxys	21306693
chebi:15891		chebi:9406	chebi:45877	chebi:15195	chebi:26852		taurine		Aminoethylsulfonic acid	InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)	C2H7NO3S	2-aminoethyl sulfonate	C(CS(O)(=O)=O)N	XOAAWQZATWQOTB-UHFFFAOYSA-N	2-Aminoethanesulfonic acid	Taurine	beta-aminoethylsulfonic acid	2-aminoethanesulfonic acid	125.148		chebi:37793		wikipedia	Taurine;	;pdbechem	TAU;	;kegg	D00047	C00245;	;formula	C2H7NO3S;	;cas	107-35-7;	;metacyc	TAURINE;	;knapsack	C00048188;	;reaxys	1751215;	;beilstein	1751215;	;hmdb	HMDB00251;	;gmelin	82121;	;drugbank	DB01956;	;pmid	17875433	17053427	15911239	19212411	18060526	19940987	27471162	27380030	16169526	11842876	9635063	14992292	11162030	11931837	21761941	15780050	27291853	2122710	27345710	8692051	2370482	10827156	3393260	6198473	22770225	17997039	18171928	2494044	10349454	10098958	12834252	24027187	27535560	12297216	3106924	12499349	27412799	11918831	15503229	17081118	8818047	19074966	19309105	16444816	7588651	27334436	16923232	10325611
chebi:133804				(1->3)-dodeca-beta-D-glucan		beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp	1963.705	[beta-D-Glc-(1->3)]11-beta-D-Glc	beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose	beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc	[beta-D-Glcp-(1->3)-]11beta-D-Glcp	[3)-beta-D-Glcp-(1->]12	C72H122O61	dodeca-beta-glucan	UMAIBQXXWUFVTN-NEYMMMOXSA-N	[3)-beta-D-Glc-(1->]12	dodeca-beta(1->3)-D-glucopyranan	dodeca-beta-(1->3)-D-glucan	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@H]6O)CO)O[C@@H]7[C@H]([C@@H](O[C@@H]([C@H]7O)CO)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)CO)O[C@@H]9[C@H]([C@@H](O[C@@H]([C@H]9O)CO)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O)O)O)O)O)O)O)O)O)O)O)O	dodeca-beta-(1->3)-D-glucopyranan	dodeca-beta-glucopyranan	[beta-D-Glc-(1->3)-]11beta-D-Glc	dodeca-beta(1->3)-D-glucan	InChI=1S/C72H122O61/c73-1-13-25(85)37(97)38(98)62(112-13)124-51-27(87)15(3-75)114-64(40(51)100)126-53-29(89)17(5-77)116-66(42(53)102)128-55-31(91)19(7-79)118-68(44(55)104)130-57-33(93)21(9-81)120-70(46(57)106)132-59-35(95)23(11-83)122-72(48(59)108)133-60-36(96)24(12-84)121-71(49(60)109)131-58-34(94)22(10-82)119-69(47(58)107)129-56-32(92)20(8-80)117-67(45(56)105)127-54-30(90)18(6-78)115-65(43(54)103)125-52-28(88)16(4-76)113-63(41(52)101)123-50-26(86)14(2-74)111-61(110)39(50)99/h13-110H,1-12H2/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+/m1/s1	Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta	[beta-D-Glcp-(1->3)]11-beta-D-Glcp	(1->3)-dodeca-beta-D-glucopyranan	beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucose		chebi:37671		pmid	27624963;	;formula	C72H122O61
chebi:127114				(6R,7R,8R)-7-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		DUYFFANIOYJIMN-JAXLGGSGSA-N	C22H21FN2O4S	CS(=O)(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)F	InChI=1S/C22H21FN2O4S/c1-30(28,29)24-12-19-22(20(14-26)25(19)21(27)13-24)17-8-4-15(5-9-17)2-3-16-6-10-18(23)11-7-16/h4-11,19-20,22,26H,12-14H2,1H3/t19-,20-,22+/m0/s1	428.478				lincs	LSM-38676;	;formula	C22H21FN2O4S
chebi:98101				LSM-9480		YDHXSWOLXDIZHC-ZHIWGVNJSA-N	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21+,22-,23-/m0/s1	C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC	473.563		chebi:24995		lincs	LSM-9480;	;formula	C25H35N3O6
chebi:87144				(Z)-11-methyl-N-(methylsulfonyl)dodec-2-enamide		(2Z)-N-mesyl-11-methyldodec-2-enamide	InChI=1S/C14H27NO3S/c1-13(2)11-9-7-5-4-6-8-10-12-14(16)15-19(3,17)18/h10,12-13H,4-9,11H2,1-3H3,(H,15,16)/b12-10-	cis-11-methyl-N-(methylsulfonyl)dodec-2-enamide	289.436	(Z)-N-mesyl-11-methyldodec-2-enamide	YYEYJWOZXLZHEO-BENRWUELSA-N	(Z)-11-methyl-N-(mesyl)dodec-2-enamide	C14H27NO3S	CC(CCCCCCC/C=C\\C(=O)NS(C)(=O)=O)C	(2Z)-11-methyl-N-(mesyl)dodec-2-enamide	(2Z)-11-methyl-N-(methylsulfonyl)dodec-2-enamide	C23		chebi:51751	chebi:90852		formula	C14H27NO3S
chebi:119360				LSM-30809		531.644	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	ULNLJDUAQDCMRA-QLVXXPONSA-N	C31H37N3O5	InChI=1S/C31H37N3O5/c1-21-17-34(22(2)19-35)30(36)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-39-29(21)18-33(3)31(37)32-24-13-15-25(38-4)16-14-24/h5-16,21-22,29,35H,17-20H2,1-4H3,(H,32,37)/t21-,22-,29+/m1/s1				lincs	LSM-30809;	;formula	C31H37N3O5
chebi:89426				PC(24:1(15Z)/P-18:0)		Phosphatidylcholine(24:1n9/18:0)	InChI=1S/C50H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)56-47-49(48-58-59(53,54)57-46-44-51(3,4)5)55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h20,22,42,45,49H,6-19,21,23-41,43-44,46-48H2,1-5H3/b22-20-,45-42-	Phosphatidylcholine(42:1)	Phosphatidylcholine(24:1/18:0)	trimethyl[2-({2-[(1Z)-octadec-1-en-1-yloxy]-3-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato}oxy)ethyl]azanium	PC(24:1n9/18:0)	Lecithin	C50H98NO7P	PC(24:1w9/18:0)	PGPURMZKEVWAFO-VMNSASLRSA-N	Phosphatidylcholine(24:1w9/18:0)	GPCho(24:1n9/18:0)	GPCho(42:1)	PC aa C42:1	PC(42:1)	GPCho(24:1w9/18:0)	PC(24:1/18:0)	1-Nervonoyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphocholine	C(C(COC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O)O/C=C\\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	856.291	GPCho(24:1/18:0)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08818;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H98NO7P
chebi:3057				Benzylformate		136.148	C8H8O2	Benzylformate	UYWQUFXKFGHYNT-UHFFFAOYSA-N	InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2	O=COCc1ccccc1		chebi:33308		cas	104-57-4;	;kegg	C05613;	;formula	C8H8O2
chebi:99540				LSM-10919		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@H](C)CO	C27H34N4O5S	InChI=1S/C27H34N4O5S/c1-19-13-31(20(2)16-32)27(33)24-12-8-7-11-23(24)22-10-6-5-9-21(22)17-36-25(19)14-30(4)37(34,35)26-15-29(3)18-28-26/h5-12,15,18-20,25,32H,13-14,16-17H2,1-4H3/t19-,20-,25+/m1/s1	526.650	JSYMGQYFJZOBEJ-FHAGJXEFSA-N				lincs	LSM-10919;	;formula	C27H34N4O5S
chebi:70621				8-Hydroxy-7-methoxy-4-methyl-5H-indeno[1,2-b]pyridin-5-one		241.24200	C14H11NO3	COc1cc2C(=O)c3c(C)ccnc3-c2cc1O	InChI=1S/C14H11NO3/c1-7-3-4-15-13-8-5-10(16)11(18-2)6-9(8)14(17)12(7)13/h3-6,16H,1-2H3	MAADJTUAJPSECP-UHFFFAOYSA-N		chebi:51683		pmid	20964320;	;formula	C14H11NO3
chebi:18428		chebi:11298	chebi:688		sinapoyl D-glucoside		XRKBRPFTFKKHEF-CNMVGKJOSA-N	1-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucopyranose	386.35058	InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17?/m1/s1	(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl D-glucopyranoside	C17H22O10	COc1cc(cc(OC)c1O)\\C=C\\C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1-Sinapoyl-D-glucose		chebi:35436		kegg	C02919;	;formula	C17H22O10
chebi:88269				(7Z,10Z,13Z)-hexadecatrienoyl-containing glycerolipid		a (7Z,10Z,13Z)-hexadecatrienoyl-containing glycerolipid	*C(CCCCC/C=C\\C/C=C\\C/C=C\\CC)=O	C16H25OR	233.370		chebi:33308		formula	C16H25OR
chebi:69136		chebi:43626		latrunculin A		C22H31NO5S	NSC 613011	(4R)-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one	LATRUNCULIN A	InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3+,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1	DDVBPZROPPMBLW-IZGXTMSKSA-N	421.55000	(+)-latrunculin A	LatA	[H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\\C=C/C=C/CC\\C(C)=C/C(=O)O2)O1	LAT-A		chebi:25106	chebi:59780		cas	76343-93-6;	;pdbechem	LAR;	;reaxys	4239363;	;formula	C22H31NO5S	421.55000;	;pmid	3200109	19528469	20677927	22498812	9250716	12087066	3556584	10859320	22492972	17897856
chebi:117079				LSM-28526		C1=CC=C(C=C1)C2=NC3=C(C(=C2)C(F)(F)F)C4=C(S3)C(=CC(=O)N4)O	InChI=1S/C17H9F3N2O2S/c18-17(19,20)9-6-10(8-4-2-1-3-5-8)21-16-13(9)14-15(25-16)11(23)7-12(24)22-14/h1-7H,(H2,22,23,24)	FNBUNMGBYSZVCD-UHFFFAOYSA-N	C17H9F3N2O2S	362.327				lincs	LSM-28526;	;formula	C17H9F3N2O2S
chebi:97446				LSM-8825		583.718	C35H41N3O5	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H](C4=CC=CC=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C35H41N3O5/c1-23-19-38(24(2)21-39)34(40)32-31(28-17-11-12-18-29(28)37(32)4)27-16-10-9-15-26(27)22-43-30(23)20-36(3)35(41)33(42-5)25-13-7-6-8-14-25/h6-18,23-24,30,33,39H,19-22H2,1-5H3/t23-,24-,30-,33-/m1/s1	ZXKFKEACMTVYCV-IIENPIHPSA-N		chebi:46867		lincs	LSM-8825;	;formula	C35H41N3O5
chebi:43572		chebi:43568	chebi:34805		kojic acid		acido kojico	5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one	BEJNERDRQOWKJM-UHFFFAOYSA-N	InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2	Kojic acid	5-Hydroxy-2-(hydroxymethyl)-4-pyrone	Kojisaeure	C6H6O4	5-hydroxy-2-hydroxymethyl-4-pyrone	142.10940	OCc1cc(=O)c(O)co1		chebi:15734	chebi:33823	chebi:131906		wikipedia	Kojic_acid;	;pdbechem	KOJ;	;kegg	C14516;	;formula	142.10940	C6H6O4;	;beilstein	120895;	;patent	AU2012268879	JP2013017408;	;metacyc	KOJIC-ACID;	;pmid	1348188	8987542	19471877	7714722	23683589	15039076	18083129	11534762	20943172	24116376	16198580;	;cas	501-30-4;	;hmdb	HMDB32923;	;gmelin	3620;	;drugbank	DB01759;	;reaxys	120895
chebi:132390				hyponine F		C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(=O)C5=CC=CO5)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C(C1C)N=CC=C6)=O)(C)O4)C)[H])=O)C	C41H47NO19	7-(acetyloxy)-O(2)-furanoyl-O(2)-deacetyl-7-deoxo-evonine	hyponin F	InChI=1S/C41H47NO19/c1-18-19(2)35(48)60-32-30(59-37(50)26-13-11-15-52-26)34(58-24(7)47)40(17-53-20(3)43)33(57-23(6)46)29(55-21(4)44)27-31(56-22(5)45)41(40,39(32,9)51)61-38(27,8)16-54-36(49)25-12-10-14-42-28(18)25/h10-15,18-19,27,29-34,51H,16-17H2,1-9H3/t18?,19?,27-,29-,30+,31-,32+,33-,34+,38+,39+,40-,41+/m1/s1	ALJJHPQWUBVQNM-KSTPHJKESA-N	857.809		chebi:50856	chebi:25106	chebi:47622		cas	259823-33-1;	;knapsack	C00039397;	;reaxys	8105536;	;formula	C41H47NO19
chebi:102593				(2S,3S,3aR,9bR)-N-(cyclopropylmethyl)-7-[3-[dimethylamino(oxo)methyl]phenyl]-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide		C25H30N4O4	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C3[C@H]4[C@@H](CN3C2=O)[C@@H]([C@H](N4)C(=O)NCC5CC5)CO	InChI=1S/C25H30N4O4/c1-28(2)24(32)16-5-3-4-15(10-16)17-8-9-20-21-18(12-29(20)25(17)33)19(13-30)22(27-21)23(31)26-11-14-6-7-14/h3-5,8-10,14,18-19,21-22,27,30H,6-7,11-13H2,1-2H3,(H,26,31)/t18-,19-,21+,22-/m0/s1	BQHFMDKBCXXEDN-MPJJRAAHSA-N	450.531				lincs	LSM-13940;	;formula	C25H30N4O4
chebi:37421				carbohydrate lactone		carbohydrate lactones		chebi:25000		formula	
chebi:133772				PGJ2-S-(S)-glutathione(2-)		prostaglandin J2-S-(S)-glutathione	639.760	C30H45N3O10S	[C@H]1([C@H](C(C[C@@H]1SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])=O)/C=C/[C@H](CCCCC)O)C/C=C\\CCCC(=O)[O-]	RJCPXHXLCWWGHO-APJWUDRJSA-L	InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-2/b7-4-,13-12+/t19-,20+,21+,22-,23-,25-/m0/s1		chebi:62943		formula	C30H45N3O10S
chebi:57934				psychosine(1+)		C24H48NO7	462.64040	(2S,3R,4E)-3-hydroxy-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-aminium	HHJTWTPUPVQKNA-PIIMIWFASA-O	psychosine	InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	(2S,3R,4E)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-aminium				formula	C24H48NO7
chebi:48690				3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid		184.18918	InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m1/s1	RKDFGWAXBBGKMR-APPZFPTMSA-N	3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid	C9H12O4	O[C@@H]1C=CC=C(CCC(O)=O)[C@@H]1O		chebi:48691		formula	C9H12O4
chebi:85442				trans-3-hexenoyl-CoA		CC\\C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	SKDDJNFRAZIJIG-SYLRIUJSSA-N	C27H44N7O17P3S	3trans-hexenoyl-CoA	trans-3-hexenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3E)-hex-3-enoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(3E)-hexenoyl-coenzyme A	(3E)-hexenoyl-CoA	3trans-hexenoyl-coenzyme A	InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b6-5+/t16-,20-,21-,22+,26-/m1/s1	863.66100		chebi:61907	chebi:27700		hmdb	HMDB06522;	;reaxys	78288;	;formula	C27H44N7O17P3S
chebi:77009				5-O-beta-D-mycaminosyl-20-oxotylonolide		581.73790	InChI=1S/C31H51NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,13-14,18-22,24-25,27-31,35,37-38H,9,12,15-16H2,1-8H3/b11-10+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1	23-Deoxy-5-O-mycaminosyltylonolide	Deepoxycirramycin A1	(4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(C)=C\\[C@@H]1C	20-oxo-5-O-beta-D-mycaminosyltylonolide	C31H51NO9	FERSDKADYZRIAA-CQGKBTLCSA-N		chebi:25105	chebi:17478	chebi:51689		cas	50507-46-5;	;metacyc	CPD-15945;	;formula	C31H51NO9
chebi:75121				(11Z)-octadecenoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11Z)-octadec-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	1027.94800	C18:1(omega-7)-CoA(4-)	(11Z)-octadecenoyl-coenzyme A(4-)	CCCCCC\\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	11cis-octadecenoyl-coenzyme A(4-)	InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b10-9-/t28-,32-,33-,34+,38-/m1/s1	(11Z)-octadecenoyl-CoA	11cis-octadecenoyl-CoA(4-)	C39H64N7O17P3S	HEJOXXLSCAQQGQ-SAIINBSPSA-J		chebi:84947	chebi:77331		formula	C39H64N7O17P3S
chebi:18134		chebi:1719	chebi:11908		3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid		3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid	3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate	UQFZKTIHSICSPG-DSHYQQBWSA-N	[H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@@]4(C)C(O)=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	C29H48O3	444.68962	InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1		chebi:35868	chebi:36836		kegg	C04840;	;formula	C29H48O3
chebi:29166		chebi:13344	chebi:5433	chebi:13112		Gln-tRNA(Gln)		Gln-tRNA(Gln)	C20H29N7O12PR(C5H8O6PR)n	Glutaminyl-tRNA(Gln)	Glutaminyl-tRNA	L-Glutaminyl-tRNA(Gln)		chebi:2651		kegg	C02282;	;formula	C20H29N7O12PR(C5H8O6PR)n
chebi:125074				(1S,5R)-3-(2-fluorophenyl)sulfonyl-7-[4-(3-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		C24H23FN2O3S	COC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)S(=O)(=O)C5=CC=CC=C5F	HJLMFKKZRBIGPI-RIKCKFAHSA-N	InChI=1S/C24H23FN2O3S/c1-30-19-6-4-5-18(13-19)16-9-11-17(12-10-16)24-21-14-27(15-22(24)26-21)31(28,29)23-8-3-2-7-20(23)25/h2-13,21-22,24,26H,14-15H2,1H3/t21-,22+,24?	438.516				lincs	LSM-36536;	;formula	C24H23FN2O3S
chebi:93658				[1-(3-phenoxypropyl)-4-piperidinyl]-diphenylmethanol		401.542	C27H31NO2	C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)CCCOC4=CC=CC=C4	InChI=1S/C27H31NO2/c29-27(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-17-20-28(21-18-25)19-10-22-30-26-15-8-3-9-16-26/h1-9,11-16,25,29H,10,17-22H2	CDZBEJLJZGBKFJ-UHFFFAOYSA-N				lincs	LSM-4132;	;formula	C27H31NO2
chebi:38899				tetrafluoroborate(1-)		BF4	BF4(-)	tetrafluoridoborate(III)	[BF4](-)	86.80461	tetrafluoroborate	ODGCEQLVLXJUCC-UHFFFAOYSA-N	F[B-](F)(F)F	tetrafluoridoborate(1-)	InChI=1S/BF4/c2-1(3,4)5/q-1				cas	14874-70-5;	;gmelin	2033;	;formula	BF4;	;molbase	850
chebi:113943				N-[[(2S,3R)-8-(4-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		InChI=1S/C25H30N4O5/c1-16-12-29(17(2)14-30)25(32)21-9-20(19-7-5-18(10-26)6-8-19)11-27-24(21)34-22(16)13-28(3)23(31)15-33-4/h5-9,11,16-17,22,30H,12-15H2,1-4H3/t16-,17-,22-/m1/s1	NTWQDWFFMZTMNG-DRSNIGMVSA-N	C25H30N4O5	466.530	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO				lincs	LSM-25375;	;formula	C25H30N4O5
chebi:46871				isocinchomeronate(2-)		[O-]C(=O)c1ccc(nc1)C([O-])=O	pyridine-2,5-dicarboxylate	165.10306	InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-2	LVPMIMZXDYBCDF-UHFFFAOYSA-L	C7H3NO4		chebi:36173		beilstein	3906718;	;gmelin	406404;	;metacyc	CPD-14136;	;formula	C7H3NO4
chebi:70903				N-henicosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		InChI=1S/C43H87N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30-33-36-43(47)44-41(39-51-52(48,49)50-38-37-45(4,5)6)42(46)35-32-29-26-23-21-22-25-28-31-34-40(2)3/h32,35,40-42,46H,7-31,33-34,36-39H2,1-6H3,(H-,44,47,48,49)/b35-32+/t41-,42+/m0/s1	N-heneicosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine	C43H87N2O6P	759.13440	CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	HMQRZNBWVNRNRL-UXROQNIDSA-N		chebi:70775		formula	C43H87N2O6P
chebi:108811				(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		VAKWQMKHOINUIK-LZJCXSABSA-N	483.601	InChI=1S/C27H37N3O5/c1-18-13-30(19(2)16-31)27(32)12-21-11-22(28(3)4)7-9-23(21)35-26(18)15-29(5)14-20-6-8-24-25(10-20)34-17-33-24/h6-11,18-19,26,31H,12-17H2,1-5H3/t18-,19-,26+/m0/s1	C27H37N3O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO				lincs	LSM-20210;	;formula	C27H37N3O5
chebi:93574				3-[[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-1-oxobutyl]amino]benzoic acid		440.538	VYBKTUCFFKTPCF-UHFFFAOYSA-N	CC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCCC(=O)NC3=CC=CC(=C3)C(=O)O	InChI=1S/C22H20N2O4S2/c1-14-7-9-15(10-8-14)12-18-20(26)24(22(29)30-18)11-3-6-19(25)23-17-5-2-4-16(13-17)21(27)28/h2,4-5,7-10,12-13H,3,6,11H2,1H3,(H,23,25)(H,27,28)	C22H20N2O4S2		chebi:48470		lincs	LSM-4019;	;formula	C22H20N2O4S2
chebi:121773				3-[(3-fluorophenyl)methylthio]-6-(2-furanyl)pyridazine		C1=CC(=CC(=C1)F)CSC2=NN=C(C=C2)C3=CC=CO3	286.326	InChI=1S/C15H11FN2OS/c16-12-4-1-3-11(9-12)10-20-15-7-6-13(17-18-15)14-5-2-8-19-14/h1-9H,10H2	C15H11FN2OS	WDFLSTQJUFMIIW-UHFFFAOYSA-N		chebi:35683		lincs	LSM-33216;	;formula	C15H11FN2OS
chebi:24644				HPETE		HPETEs	Mono-hydroperoxy icosatetraenoic acids		chebi:64009	chebi:61051	chebi:23899		formula	
chebi:106792				4,4,4-trifluoro-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		622.720	CWMFJYTZROJEEY-CAFXQFFASA-N	C32H45F3N4O5	InChI=1S/C32H45F3N4O5/c1-22-18-39(23(2)21-40)31(42)27-17-26(37-30(41)10-13-32(33,34)35)8-9-28(27)44-24(3)7-5-6-16-43-29(22)20-38(4)19-25-11-14-36-15-12-25/h8-9,11-12,14-15,17,22-24,29,40H,5-7,10,13,16,18-21H2,1-4H3,(H,37,41)/t22-,23+,24+,29-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3		chebi:24995		lincs	LSM-18147;	;formula	C32H45F3N4O5
chebi:98060				LSM-9439		InChI=1S/C29H35N3O5/c1-18-14-32(19(2)16-33)28(34)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-36-26(18)15-31(5)29(35)27-20(3)30-37-21(27)4/h6-13,18-19,26,33H,14-17H2,1-5H3/t18-,19+,26+/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=C(ON=C4C)C)[C@H](C)CO	KKDNYDXSJAWXCE-GNBJCERTSA-N	505.606	C29H35N3O5				lincs	LSM-9439;	;formula	C29H35N3O5
chebi:117185				N-(2-furanylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide		388.417	RVTXRLRQTQOICG-UHFFFAOYSA-N	COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=CO3)C(=O)C4=CC=CC=C4	C23H20N2O4	InChI=1S/C23H20N2O4/c1-28-19-9-10-21-17(13-19)12-18(22(26)24-21)14-25(15-20-8-5-11-29-20)23(27)16-6-3-2-4-7-16/h2-13H,14-15H2,1H3,(H,24,26)				lincs	LSM-28634;	;formula	C23H20N2O4
chebi:20710				3-dehydro-6-deoxoteasterone		(22R,23R)-22,23-dihydroxy-5alpha-campestan-3-one	InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1	(5alpha,22R,23R,24S)-22,23-dihydroxyergostan-3-one	3-dehydro-6-deoxoteasterone	URNVSZVQLKHKDE-WAFXAADMSA-N	[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CCC(=O)C2	C28H48O3	(22R,23R,24S)-22,23-dihydroxy-5alpha-ergostan-3-one	432.67892	3-oxo-campestan-22R,23R-diol		chebi:47788		kegg	C15800;	;formula	C28H48O3;	;lipid_maps_instance	LMST01030125;	;beilstein	7387822;	;pmid	17138693;	;knapsack	C00007274
chebi:81250				Cinncassiol D3		CC(CO)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@]2(C)[C@@]2(O)C[C@H](O)C(C)[C@@H]42)[C@@]13C	HQUSKUTUDDZKOD-AUHDTZLJSA-N	InChI=1S/C20H32O6/c1-9(7-21)11-5-13-16(3)8-19(24)17(11,4)20(13,25)15(26-19)14-10(2)12(22)6-18(14,16)23/h9-15,21-25H,5-8H2,1-4H3/t9?,10?,11-,12-,13-,14-,15+,16+,17+,18+,19?,20+/m0/s1	368.46450	C20H32O6				kegg	C17655;	;formula	C20H32O6
chebi:48255				1alpha,3beta,4beta-p-menthane-3,8-diol		LMXFTMYMHGYJEI-XHNCKOQMSA-N	C10H20O2	(1R,2S,5S)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol	C[C@H]1CC[C@@H]([C@H](O)C1)C(C)(C)O	InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9+/m0/s1	172.26460	(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol		chebi:48253		beilstein	2323242	1569142;	;formula	C10H20O2
chebi:52455				lead-207		(207)Pb	(207)82Pb	Pb	InChI=1S/Pb/i1+0	206.97588	WABPQHHGFIMREM-IGMARMGPSA-N	[207Pb]	lead-207		chebi:27889		formula	Pb
chebi:33003				vanadium(5+)		V	[V+5]	V(5+)	50.94150	vanadium(5+)	DIMMBYOINZRKMD-UHFFFAOYSA-N	vanadium, ion (V5+)	vanadium(5+) ion	InChI=1S/V/q+5	vanadium(V) cation		chebi:35172		cas	22537-31-1;	;gmelin	41781;	;formula	V
chebi:32571				perosamine		163.17176	InChI=1S/C6H13NO4/c1-3(9)5(7)6(11)4(10)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5-,6-/m1/s1	Perosamine	4-Amino-4,6-dideoxy-D-mannose	4-amino-4,6-dideoxy-D-mannose	C6H13NO4	UEHGPSGGFKLPTD-KVTDHHQDSA-N	[H][C@](C)(O)[C@@]([H])(N)[C@]([H])(O)[C@]([H])(O)C=O				cas	31348-80-8;	;beilstein	5729806;	;formula	C6H13NO4
chebi:66004				6-bromoharmine hydrobromide		C13H12Br2N2O	OUZVKKUEJRMKAX-UHFFFAOYSA-N	372.05500	Br.COc1cc2[nH]c3c(C)nccc3c2cc1Br	6-bromo-7-methoxy-1-methyl-9H-beta-carboline hydrobromide	6-bromo-7-methoxy-1-methyl-9H-beta-carbolin-2-ium bromide	InChI=1S/C13H11BrN2O.BrH/c1-7-13-8(3-4-15-7)9-5-10(14)12(17-2)6-11(9)16-13;/h3-6,16H,1-2H3;1H				chemspider	23196783;	;pmid	11473435;	;formula	C13H12Br2N2O;	;reaxys	8516571
chebi:127189				N-(2-aminophenyl)-4-[[[(2S,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		C37H43N5O6S	685.835	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO	PIYCFRUDBRJOMI-AZAGJHQNSA-N	InChI=1S/C37H43N5O6S/c1-25-21-42(26(2)24-43)36(44)20-29-19-30(40-49(46,47)31-9-5-4-6-10-31)17-18-34(29)48-35(25)23-41(3)22-27-13-15-28(16-14-27)37(45)39-33-12-8-7-11-32(33)38/h4-19,25-26,35,40,43H,20-24,38H2,1-3H3,(H,39,45)/t25-,26-,35-/m1/s1		chebi:22702		lincs	LSM-38749;	;formula	C37H43N5O6S
chebi:98525				2-[(1S,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid		C20H20FNO7S	437.441	BOKKRFULVUTARF-GNYRAKODSA-N	InChI=1S/C20H20FNO7S/c21-11-1-4-14(5-2-11)30(26,27)22-12-3-6-17-15(7-12)16-8-13(9-19(24)25)28-18(10-23)20(16)29-17/h1-7,13,16,18,20,22-23H,8-10H2,(H,24,25)/t13-,16-,18+,20+/m1/s1	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)O		chebi:35358		lincs	LSM-9904;	;formula	C20H20FNO7S
chebi:62193				biotin sulfoxide		biotin S-oxide	InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-,17?/m0/s1	260.31000	KCSKCIQYNAOBNQ-YBSFLMRUSA-N	[H][C@]12CS(=O)[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2	5-[(3aS,4S,6aR)-5-oxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid	C10H16N2O4S		chebi:51570		cas	10406-89-0;	;pmid	8683347	9329428	6460021	16248062	9349849	9038855	7722698	13174559	8919859;	;formula	C10H16N2O4S;	;reaxys	4492830
chebi:29437				methylium		InChI=1S/CH3/h1H3/q+1	JUHDUIDUEUEQND-UHFFFAOYSA-N	15.03452	[CH3](+)	CH3(+)	CH3	methylium	[H][C+]([H])[H]	trihydridocarbon(1+)				beilstein	1839325;	;cas	14531-53-4;	;gmelin	48893;	;formula	CH3
chebi:74946				1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate(13-)		InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3+,4-,5-,6-/m1/s1	[O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O	UPHPWXPNZIOZJL-UOTPTPDRSA-A	1-diphospho-myo-inositol 2,3,4,5,6-pentakisphosphate	726.91200	C6H6O27P7				metacyc	CPD-11700;	;formula	C6H6O27P7
chebi:106128				(2R)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C27H34N2O7S	InChI=1S/C27H34N2O7S/c1-19-14-29(20(2)17-30)37(31,32)27-10-8-21(6-5-11-33-4)12-25(27)36-26(19)16-28(3)15-22-7-9-23-24(13-22)35-18-34-23/h7-10,12-13,19-20,26,30H,11,14-18H2,1-4H3/t19-,20+,26-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	530.635	RYIFWOIJOZENBD-UNVFRBQDSA-N				lincs	LSM-17489;	;formula	C27H34N2O7S
chebi:29919				hydrosulfide		hydrogen(sulfide)(1-)	33.07394	[S-][H]	InChI=1S/H2S/h1H2/p-1	HS(-)	hydrosulfide	hydrogen sulfide	HS anion	sulfanide	HS	RWSOTUBLDIXVET-UHFFFAOYSA-M				cas	15035-72-0;	;gmelin	24766;	;formula	HS
chebi:45657				13-cis-spheroidene		C41H60O	FJOCMTHZSURUFA-KXCOHNEYSA-N	COC(C)(C)C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C/C=C/C=C(C)/C=C/C=C(\\C)CC\\C=C(/C)CCC=C(C)C	(3E,13cis)-1-methoxy-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-carotene	InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22-,37-26+,38-27+,39-28+,40-31+	SPHEROIDENE	568.91450		chebi:35329		pdbechem	SPO;	;formula	C41H60O
chebi:65944				7,4'-di-O-galloyltricetiflavan		2,6-dihydroxy-4-{5-hydroxy-7-[(3,4,5-trihydroxybenzoyl)oxy]-3,4-dihydro-2H-chromen-2-yl}phenyl 3,4,5-trihydroxybenzoate	594.47660	Oc1cc(cc(O)c1O)C(=O)Oc1cc(O)c2CCC(Oc2c1)c1cc(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c(O)c1	C29H22O14	tricetiflavan-7,4'-di-O-gallate	InChI=1S/C29H22O14/c30-16-9-14(41-28(39)12-5-17(31)25(37)18(32)6-12)10-24-15(16)1-2-23(42-24)11-3-21(35)27(22(36)4-11)43-29(40)13-7-19(33)26(38)20(34)8-13/h3-10,23,30-38H,1-2H2	LRBYDVJXPROTLX-UHFFFAOYSA-N		chebi:37576		pmid	16724853;	;formula	C29H22O14;	;reaxys	15869678
chebi:116910				N-[4-(3,4-dimethylphenyl)-2-thiazolyl]-2-furancarboxamide		C16H14N2O2S	GJNQAOQSUJCTCP-UHFFFAOYSA-N	CC1=C(C=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC=CO3)C	298.361	InChI=1S/C16H14N2O2S/c1-10-5-6-12(8-11(10)2)13-9-21-16(17-13)18-15(19)14-4-3-7-20-14/h3-9H,1-2H3,(H,17,18,19)				lincs	LSM-28361;	;formula	C16H14N2O2S
chebi:59952				4-azabenzimidazole		7-Azabenzimidazole	GAMYYCRTACQSBR-UHFFFAOYSA-N	1-Deazapurine	3H-imidazo[4,5-b]pyridine	3,4-Diazaindole	C6H5N3	InChI=1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9)	Pyrido(2,3-d)imidazole	azabenzimidazole	119.12400	1H-imidazo[4,5-b]pyridine	c1cnc2nc[nH]c2c1				beilstein	2600;	;gmelin	2527614;	;formula	C6H5N3;	;cas	273-21-2;	;patent	US4977144;	;reaxys	2600;	;pmid	8070089
chebi:34586				Bromobenzene-2,3-dihydrodiol		3-Bromo-3,5-cyclohexadiene-1,2-diol	191.022	Bromobenzene-2,3-dihydrodiol	KLPGXZKAVBGFGF-UHFFFAOYSA-N	C6H7BrO2	InChI=1S/C6H7BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H	OC1C=CC=C(Br)C1O				cas	82683-92-9;	;kegg	C14842;	;formula	C6H7BrO2
chebi:23120				3-chloroprop-2-en-1-ol		3-chloroprop-2-en-1-ol	HJGHXDNIPAWLLE-UHFFFAOYSA-N	3-chloroallyl alcohol	C3H5ClO	InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2	92.52390	3-chloro-2-propen-1-ol	OCC=CCl		chebi:26300		cas	29560-84-7;	;beilstein	1734872;	;formula	C3H5ClO
chebi:51980				DY-731		sodium 2-{5-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]penta-2,4-dien-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	InChI=1S/C38H48N2O9S2.Na/c1-7-39(8-2)28-17-19-30-27(24-35(37(3,4)5)49-33(30)25-28)14-10-9-11-15-34-38(6,21-12-16-36(41)42)31-26-29(51(46,47)48)18-20-32(31)40(34)22-13-23-50(43,44)45;/h9-11,14-15,17-20,24-26H,7-8,12-13,16,21-23H2,1-6H3,(H2-,41,42,43,44,45,46,47,48);/q;+1/p-1	762.90800	[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C	C38H47N2NaO9S2	AUDFAQMTDONOOB-UHFFFAOYSA-M	sodium 2-{5-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]penta-1,3-dien-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate				formula	C38H47N2NaO9S2
chebi:58796				(9S,10S)-10-hydroxy-9-(phosphonatooxy)octadecanoate		(9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoate	InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/p-3/t16-,17-/m0/s1	UELBXEKQONEDKM-IRXDYDNUSA-K	(9S,10S)-10-hydroxy-9-(phosphonatooxy)stearate	CCCCCCCC[C@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O	C18H34O7P	393.43210		chebi:36059		formula	C18H34O7P
chebi:60169				phosphatidylinositol trisphosphate		phosphatidylinositol trisphosphates		chebi:28765		formula	
chebi:119289				LSM-30738		C30H35N3O4	501.618	ZZJDSLIFIRXZTN-RZIGYZOXSA-N	InChI=1S/C30H35N3O4/c1-21-17-33(22(2)19-34)29(35)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-37-28(21)18-32(3)30(36)31-24-12-5-4-6-13-24/h4-16,21-22,28,34H,17-20H2,1-3H3,(H,31,36)/t21-,22+,28-/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO				lincs	LSM-30738;	;formula	C30H35N3O4
chebi:70441				3''O-acetylpolygalacin D		1251.36090	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4([C@H](O)C[C@@]32C)C(=O)O[C@@H]2OC[C@H](O)[C@H](O)[C@@]2([H])O[C@@H]2O[C@@H](C)[C@]([H])(O[C@@H]3OC[C@@H](O)[C@]([H])(O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@@H](OC(C)=O)[C@H]2O)[C@@]1(C)CO	PVYHFAATIMELDB-WGMQSPGRSA-N	C59H94O28	InChI=1S/C59H94O28/c1-24-41(83-47-39(72)42(30(66)20-77-47)84-51-45(74)58(76,22-62)23-79-51)43(81-25(2)63)40(73)49(80-24)85-44-35(68)29(65)19-78-50(44)87-52(75)59-14-13-53(3,4)15-27(59)26-9-10-33-54(5)16-28(64)46(86-48-38(71)37(70)36(69)31(18-60)82-48)55(6,21-61)32(54)11-12-56(33,7)57(26,8)17-34(59)67/h9,24,27-51,60-62,64-74,76H,10-23H2,1-8H3/t24-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47-,48-,49-,50-,51-,54-,55+,56+,57+,58+,59+/m0/s1				pmid	20939516;	;formula	C59H94O28
chebi:15442		chebi:14886	chebi:26261	chebi:8401		presqualene diphosphate		[(1R,2R,3R)-2-[(E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(2E,6E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropan-1-yl]methyl diphosphate	C30H52O7P2	InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1	586.67720	Presqualene diphosphate	{(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3-[(2E,6E)-2,6,10-trimethylundeca-1,5,9-trien-1-yl]cyclopropan-1-yl}methyl trihydrogen diphosphate	[H][C@]1(COP(O)(=O)OP(O)(O)=O)[C@]([H])(\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@]1(C)CC\\C=C(/C)CCC=C(C)C	ATZKAUGGNMSCCY-VYCBRMPGSA-N		chebi:36780		kegg	C03428;	;formula	C30H52O7P2
chebi:65351				lorcaserin(1+)		InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/p+1/t8-/m0/s1	C11H15ClN	XTTZERNUQAFMOF-QMMMGPOBSA-O	(1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepinium	196.69700	C[C@H]1C[NH2+]CCc2ccc(Cl)cc12	lorcaserin cation				formula	C11H15ClN
chebi:70025				5,7,3'-trihydroxy-3,5'-dimethoxy-2'-(3'-methylbut-2-enyl)flavone		5,7-dihydroxy-2-[3-hydroxy-5-methoxy-2-(3-methylbut-2-en-1-yl)phenyl]-3-methoxy-4H-chromen-4-one	398.40590	C22H22O7	COc1cc(O)c(CC=C(C)C)c(c1)-c1oc2cc(O)cc(O)c2c(=O)c1OC	InChI=1S/C22H22O7/c1-11(2)5-6-14-15(9-13(27-3)10-16(14)24)21-22(28-4)20(26)19-17(25)7-12(23)8-18(19)29-21/h5,7-10,23-25H,6H2,1-4H3	DFZUWIAIIXJYQQ-UHFFFAOYSA-N		chebi:23798		pmid	21275386;	;formula	C22H22O7;	;reaxys	21312874
chebi:51122				4,4-difluoro-8-(4-iodophenyl)-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacene		CC1=CC(C)=[N+]2C1=C(c1ccc(I)cc1)c1c(C)cc(C)n1[B-]2(F)F	450.07198	C19H18BF2IN2	VPZZHCAOEMWMSI-UHFFFAOYSA-N	InChI=1S/C19H18BF2IN2/c1-11-9-13(3)24-18(11)17(15-5-7-16(23)8-6-15)19-12(2)10-14(4)25(19)20(24,21)22/h5-10H,1-4H3	{2-[(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)(4-iodophenyl)methyl]-3,5-dimethyl-1H-pyrrolato-kappaN}(difluoro)boron				beilstein	8442817;	;formula	C19H18BF2IN2
chebi:36498		chebi:13641		galactosylceramide		[C@H]([C@@H](*)O)(NC(=O)*)COC1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO	279.244	D-Galactosylceramide	galactocerebroside	a beta-D-galactosylceramide	galactosylceramides	C10H17NO8R2	Cerebroside	Galactocerebroside	galactocerebrosides	D-Galactosyl-N-acylsphingosine		chebi:62941	chebi:23079		kegg	G11121	C02686;	;pmid	2088646	23446636	23650721	16758576	23065187;	;formula	C10H17NO8R2
chebi:55440				amoxicilloyl-benzylamine		(2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2-(benzylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid	[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(=O)NCc1ccccc1	AXO-BA	InChI=1S/C23H28N4O5S/c1-23(2)18(22(31)32)27-21(33-23)17(20(30)25-12-13-6-4-3-5-7-13)26-19(29)16(24)14-8-10-15(28)11-9-14/h3-11,16-18,21,27-28H,12,24H2,1-2H3,(H,25,30)(H,26,29)(H,31,32)/t16-,17-,18+,21-/m1/s1	LIPVPDPMVISMIH-DCXXXQMHSA-N	C23H28N4O5S	472.55700		chebi:29347	chebi:48875		pmid	7544181;	;formula	C23H28N4O5S
chebi:83603				(S)-fenticonazole		1-[(2S)-2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]-1H-imidazole	ZCJYUTQZBAIHBS-XMMPIXPASA-N	InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2/t24-/m1/s1	Clc1ccc([C@@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1	455.39900	C24H20Cl2N2OS		chebi:83602		pmid	22164967;	;formula	C24H20Cl2N2OS
chebi:113825				1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-10-[[(4-methoxyanilino)-oxomethyl]amino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C28H39N5O6/c1-17(2)29-28(37)32(5)15-24-18(3)14-33(19(4)16-34)26(35)22-8-7-9-23(25(22)39-24)31-27(36)30-20-10-12-21(38-6)13-11-20/h7-13,17-19,24,34H,14-16H2,1-6H3,(H,29,37)(H2,30,31,36)/t18-,19-,24+/m1/s1	IBFNJHBZCKBINA-IECBHUPTSA-N	541.640	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	C28H39N5O6				lincs	LSM-25257;	;formula	C28H39N5O6
chebi:73901				Gly-Gly-D-Leu		C10H19N3O4	CC(C)C[C@@H](NC(=O)CNC(=O)CN)C(O)=O	InChI=1S/C10H19N3O4/c1-6(2)3-7(10(16)17)13-9(15)5-12-8(14)4-11/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t7-/m1/s1	glycylglycyl-D-leucine	GGl	XPJBQTCXPJNIFE-SSDOTTSWSA-N	245.27560		chebi:47923		reaxys	1729174;	;formula	C10H19N3O4;	;pmid	38217
chebi:80503				Radium-224		[224Ra]	224.02020	Ra				cas	13233-32-4;	;kegg	C16455;	;formula	Ra
chebi:59533				6-acetyl-2,3,4,5-tetrahydropyridine		CC(=O)C1=NCCCC1	GNZWXNKZMHJXNU-UHFFFAOYSA-N	C7H11NO	125.16830	1-(3,4,5,6-Tetrahydro-2-pyridinyl)ethanone	InChI=1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h2-5H2,1H3	1-(3,4,5,6-tetrahydropyridin-2-yl)ethanone				cas	27300-27-2;	;beilstein	1446593;	;wikipedia	6-Acetyl-2\,3\,4\,5-tetrahydropyridine;	;formula	C7H11NO
chebi:62878				XAV939		InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)	KLGQSVMIPOVQAX-UHFFFAOYSA-N	C14H11F3N2OS	Oc1nc(nc2CCSCc12)-c1ccc(cc1)C(F)(F)F	2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiino[4,3-d]pyrimidin-4-ol	2-(4-(trifluoromethyl)phenyl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol	312.31000				lincs	LSM-5303;	;reaxys	20421945;	;formula	C14H11F3N2OS;	;pmid	21077691	20565110	21706018
chebi:48569				gamma-valerolactone		gamma-Pentalactone	C5H8O2	4-Hydroxyvaleric acid lactone	CC1CCC(=O)O1	4-Pentanolide	5-methyldihydrofuran-2(3H)-one	4-Valerolactone	100.11582	4-Methyl-4-hydroxybutanoic acid lactone	GAEKPEKOJKCEMS-UHFFFAOYSA-N	dihydro-5-methyl-2(3H)-furanone	InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3	gamma-Pentanolactone	4-Methyl-gamma-butyrolactone	4-Hydroxypentanoic acid lactone		chebi:22950		wikipedia	Gamma-Valerolactone;	;beilstein	80420;	;hmdb	HMDB33840;	;formula	C5H8O2;	;cas	108-29-2;	;patent	CN101633649;	;pmid	23486087	7470400;	;reaxys	80420
chebi:89519				5beta-Coprostanol		5beta-cholestan-3beta-ol	QYIXCDOBOSTCEI-NWKZBHTNSA-N	3b-Hydroxy-5b-cholestanol	388.670	Stercorin	5beta Coprostanol	5b-Coprostanol	[C@]12(CC[C@@H](C[C@]2(CC[C@]3([C@]4([C@](CC[C@]13[H])([C@](CC4)([C@H](C)CCCC(C)C)[H])C)[H])[H])[H])O)C	5b-Cholestan-3b-ol	(1S,2S,5S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol	(3b,5b)-cholestan-3-ol	C27H48O	InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1				cas	360-68-9;	;wikipedia	Coprosterol;	;hmdb	HMDB00577;	;pmid	437403	12092571	6847274	24029555	7380334	9746261	15621423	7240972;	;formula	C27H48O
chebi:81951				benazolin		4-chloro-2-oxobenzothiazolin-3-ylacetic acid	HYJSGOXICXYZGS-UHFFFAOYSA-N	benazoline	C9H6ClNO3S	243.668	4-chloro-2-oxo-3(2H)-benzothiazoleacetic acid	C1=CC(=C2C(=C1)SC(N2CC(=O)O)=O)Cl	4-chloro-2,3-dihydro-2-oxo-1,3-benzothiazol-3-ylacetic acid	(4-chloro-2-oxo-1,3-benzothiazol-3(2H)-yl)acetic acid	InChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13)		chebi:25384		pesticides	benazolin;	;kegg	C18775;	;formula	C9H6ClNO3S;	;cas	3813-05-6;	;pmid	17867883	17240026;	;reaxys	749788
chebi:15484		chebi:20065	chebi:1539	chebi:11829		3-hydroxybenzoyl-CoA		887.64086	3-hydroxybenzoyl-coenzyme A	m-hydroxybenzoyl-coenzyme A	C28H40N7O18P3S	m-hydroxybenzoyl-CoA	JTBCMZVWWNFUFR-TYHXJLICSA-N	3'-phosphoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1	InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1	3-Hydroxybenzoyl-CoA		chebi:24678		kegg	C05195;	;pmid	10816048	12076800	18156265	12846828	8335640	11222587	19710020;	;formula	C28H40N7O18P3S
chebi:86584				methyl p-coumarate acetate		C12H12O4	InChI=1S/C12H12O4/c1-9(13)16-11-6-3-10(4-7-11)5-8-12(14)15-2/h3-8H,1-2H3/b8-5+	220.22130	methyl (2E)-3-[4-(acetyloxy)phenyl]prop-2-enoate	IVNWLXAJTPUMJK-VMPITWQZSA-N	acetylated methyl coumarate	COC(=O)\\C=C\\c1ccc(OC(C)=O)cc1		chebi:47622	chebi:36087		reaxys	2113751;	;formula	C12H12O4
chebi:118719				2-(dimethylamino)-N-[(2R,3R,6S)-6-[2-[[(4-fluoroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]acetamide		396.457	HVYAXUQBEQKNPC-BBWFWOEESA-N	InChI=1S/C19H29FN4O4/c1-24(2)11-18(26)23-16-8-7-15(28-17(16)12-25)9-10-21-19(27)22-14-5-3-13(20)4-6-14/h3-6,15-17,25H,7-12H2,1-2H3,(H,23,26)(H2,21,22,27)/t15-,16+,17-/m0/s1	C19H29FN4O4	CN(C)CC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CCNC(=O)NC2=CC=C(C=C2)F		chebi:22475		lincs	LSM-30168;	;formula	C19H29FN4O4
chebi:118829				2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[(3-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-(4-pyrimidinylmethyl)acetamide		C21H27N5O5	COC1=CC=CC(=C1)NC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCC3=NC=NC=C3	UTNFYOAWBFBPFR-GBESFXJTSA-N	InChI=1S/C21H27N5O5/c1-30-16-4-2-3-14(9-16)25-21(29)26-18-6-5-17(31-19(18)12-27)10-20(28)23-11-15-7-8-22-13-24-15/h2-4,7-9,13,17-19,27H,5-6,10-12H2,1H3,(H,23,28)(H2,25,26,29)/t17-,18-,19+/m0/s1	429.470				lincs	LSM-30278;	;formula	C21H27N5O5
chebi:105930				2-quinolinecarboxylic acid (4-oxo-1,2,3-benzotriazin-3-yl)methyl ester		C1=CC=C2C(=C1)C=CC(=N2)C(=O)OCN3C(=O)C4=CC=CC=C4N=N3	ZFSRUYACTOGADA-UHFFFAOYSA-N	332.314	C18H12N4O3	InChI=1S/C18H12N4O3/c23-17-13-6-2-4-8-15(13)20-21-22(17)11-25-18(24)16-10-9-12-5-1-3-7-14(12)19-16/h1-10H,11H2				lincs	LSM-17291;	;formula	C18H12N4O3
chebi:132466				hop-17(21)-ene		C30H50	InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h20,23-25H,9-19H2,1-8H3/t23?,24?,25?,27-,28-,29+,30+/m0/s1	BJFPMDGPOFJGIR-UTSPLKHYSA-N	410.391	C1[C@]2(C(C(CC1)(C)C)CC[C@@]3(C2CCC4[C@]3(CCC=5[C@@]4(CCC5C(C)C)C)C)C)C				pmid	24888970;	;formula	C30H50
chebi:91350				1-[4-amino-7-[3-(2-methoxyethylamino)propyl]-5-(4-methylphenyl)-6-pyrrolo[2,3-d]pyrimidinyl]-2-fluoroethanone		399.463	InChI=1S/C21H26FN5O2/c1-14-4-6-15(7-5-14)17-18-20(23)25-13-26-21(18)27(19(17)16(28)12-22)10-3-8-24-9-11-29-2/h4-7,13,24H,3,8-12H2,1-2H3,(H2,23,25,26)	UPTQGXMIZXGVSC-UHFFFAOYSA-N	CC1=CC=C(C=C1)C2=C(N(C3=C2C(=NC=N3)N)CCCNCCOC)C(=O)CF	C21H26FN5O2				lincs	LSM-1044;	;formula	C21H26FN5O2
chebi:122388				N-[2-[(2R,5S,6S)-5-[[cyclohexyl(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-fluorobenzamide		406.492	C1CCC(CC1)C(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)C3=CC=C(C=C3)F	InChI=1S/C22H31FN2O4/c23-17-8-6-16(7-9-17)21(27)24-13-12-18-10-11-19(20(14-26)29-18)25-22(28)15-4-2-1-3-5-15/h6-9,15,18-20,26H,1-5,10-14H2,(H,24,27)(H,25,28)/t18-,19+,20-/m1/s1	C22H31FN2O4	UXWKWPDPCRHNPI-HSALFYBXSA-N				lincs	LSM-33831;	;formula	C22H31FN2O4
chebi:83969				3-methylpalmitoyl-CoA(4-)		3-methylpalmitoyl-coenzyme A(4-)	CCCCCCCCCCCCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-methylhexadecanoyl-CoA	1015.94000	C38H64N7O17P3S	3-methylhexadecanoyl-coenzyme A(4-)	ZLODFYCZPXYUFC-JKWRZQDASA-J	InChI=1S/C38H68N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(2)21-29(47)66-20-19-40-28(46)17-18-41-36(50)33(49)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-32(61-63(51,52)53)31(48)37(60-27)45-25-44-30-34(39)42-24-43-35(30)45/h24-27,31-33,37,48-49H,5-23H2,1-4H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-4/t26?,27-,31-,32-,33+,37-/m1/s1	3-methylhexadecanoyl-CoA(4-)		chebi:84948	chebi:83968		formula	C38H64N7O17P3S
chebi:105833				N,N,2-trimethyl-1-phenyl-5-benzimidazolesulfonamide		C16H17N3O2S	XMHZTEGRDMKPRB-UHFFFAOYSA-N	InChI=1S/C16H17N3O2S/c1-12-17-15-11-14(22(20,21)18(2)3)9-10-16(15)19(12)13-7-5-4-6-8-13/h4-11H,1-3H3	315.392	CC1=NC2=C(N1C3=CC=CC=C3)C=CC(=C2)S(=O)(=O)N(C)C				lincs	LSM-17194;	;formula	C16H17N3O2S
chebi:69309				Operculinoside A		(20S,24S)-20,24-epoxy-3beta,16R-dihydroxy-24-hydroxymethyldammarane 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@]([H])([C@H](O)C[C@@]32C)[C@]2(C)CC[C@](CO)(O2)C(C)C)C1(C)C	WSPSRBVXDVGFMA-LJGRZBPHSA-N	InChI=1S/C43H74O14/c1-21(2)43(20-46)16-15-42(8,57-43)29-22-9-10-27-39(5)13-12-28(38(3,4)26(39)11-14-40(27,6)41(22,7)17-23(29)47)55-37-35(33(51)31(49)25(19-45)54-37)56-36-34(52)32(50)30(48)24(18-44)53-36/h21-37,44-52H,9-20H2,1-8H3/t22-,23-,24-,25-,26+,27-,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,39+,40-,41-,42+,43-/m1/s1	C43H74O14	815.03930				pmid	21866900;	;formula	C43H74O14
chebi:116868				4-[(5-bromo-2-thiophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione		371.321	C1CCC(CC1)C2=NNC(=S)N2N=CC3=CC=C(S3)Br	YNCSZKXHXVCFKK-UHFFFAOYSA-N	C13H15BrN4S2	InChI=1S/C13H15BrN4S2/c14-11-7-6-10(20-11)8-15-18-12(16-17-13(18)19)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,17,19)				lincs	LSM-28319;	;formula	C13H15BrN4S2
chebi:106879				N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		595.793	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3	BJJOMMAJAORXGV-FZVPRWPTSA-N	C30H49N3O7S	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h14-15,17,21-24,28,31,34H,6-13,16,18-20H2,1-5H3/t21-,22+,23+,28+/m1/s1		chebi:24995		lincs	LSM-18234;	;formula	C30H49N3O7S
chebi:117488				2-[(1R,3S,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		InChI=1S/C27H40N4O5/c32-17-24-26-22(15-20(35-24)16-25(33)28-10-13-31-11-4-1-5-12-31)21-14-19(8-9-23(21)36-26)30-27(34)29-18-6-2-3-7-18/h8-9,14,18,20,22,24,26,32H,1-7,10-13,15-17H2,(H,28,33)(H2,29,30,34)/t20-,22-,24+,26+/m0/s1	C27H40N4O5	500.631	GOWTXMJXNJEOKH-LFSKCEFNSA-N	C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5				lincs	LSM-28937;	;formula	C27H40N4O5
chebi:125389				3-(1-ethyl-2-pyrrolidinyl)pyridine		InChI=1S/C11H16N2/c1-2-13-8-4-6-11(13)10-5-3-7-12-9-10/h3,5,7,9,11H,2,4,6,8H2,1H3	C11H16N2	176.259	CCN1CCCC1C2=CN=CC=C2	VXSLBTSUIZUVFX-UHFFFAOYSA-N				lincs	LSM-36873;	;formula	C11H16N2
chebi:66526				strongylin A		344.48770	[H][C@@]12CC[C@H](C)[C@@]3(C)Cc4c(OC)ccc(O)c4O[C@@]13CCCC2(C)C	(4aS,7S,7aR,13aS)-9-methoxy-4,4,7,7a-tetramethyl-1,2,3,4,4a,5,6,7,7a,8-decahydrobenzo[d]xanthen-12-ol	C22H32O3	AHDRBWCUVQGBTR-DNEUNLEDSA-N	InChI=1S/C22H32O3/c1-14-7-10-18-20(2,3)11-6-12-22(18)21(14,4)13-15-17(24-5)9-8-16(23)19(15)25-22/h8-9,14,18,23H,6-7,10-13H2,1-5H3/t14-,18-,21+,22-/m0/s1		chebi:35618		cas	136978-48-8;	;pmid	1791476;	;formula	C22H32O3
chebi:31236				aripiprazole		aripiprazolum	Abilitat	7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-3,4-dihydroquinolin-2(1H)-one	Abilify	aripiprazole	448.38500	Aripiprazole	CEUORZQYGODEFX-UHFFFAOYSA-N	Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl	C23H27Cl2N3O2	InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)	aripiprazol		chebi:35618	chebi:23697	chebi:77727		wikipedia	Aripiprazole;	;lincs	LSM-5776;	;kegg	C12564	D01164;	;hmdb	HMDB05042;	;formula	C23H27Cl2N3O2;	;drugbank	DB01238;	;cas	129722-12-9;	;patent	US5006528	EP367141
chebi:58912				ternatin C5(2-)		InChI=1S/C36H42O25/c37-7-18-24(45)27(48)30(51)34(59-18)56-15-1-10(2-16(23(15)44)57-35-31(52)28(49)25(46)19(8-38)60-35)33-17(5-12-13(40)3-11(39)4-14(12)55-33)58-36-32(53)29(50)26(47)20(61-36)9-54-22(43)6-21(41)42/h1-5,18-20,24-32,34-38,45-53H,6-9H2,(H3-,39,40,41,42,44)/p-2/t18-,19-,20-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34-,35-,36-/m1/s1	OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc([O-])cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	C36H40O25	ternatin C5 dianion	WTWWJFYJOBVFTF-KTEHMMPASA-L	2-[3,5-bis(beta-D-glucopyranosyloxy)-4-hydroxyphenyl]-5,7-dioxidochromenium-3-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside	872.68780		chebi:35757		formula	C36H40O25
chebi:79578				2alpha-Methyl-5alpha-androstane-3beta,17beta-diol		InChI=1S/C20H34O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-18,21-22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,17-,18+,19+,20+/m1/s1	306.48280	GKHMLMUXODLNKN-CWXOLEPKSA-N	C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C[C@H]1O	C20H34O2				kegg	C15058;	;formula	C20H34O2
chebi:103050				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		ISBRQPNQXSURAN-DWEXDDMVSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	InChI=1S/C28H34N2O6/c1-17(18-5-3-2-4-6-18)29-26(32)15-21-14-23-22-13-20(30-28(33)19-9-11-34-12-10-19)7-8-24(22)36-27(23)25(16-31)35-21/h2-8,13,17,19,21,23,25,27,31H,9-12,14-16H2,1H3,(H,29,32)(H,30,33)/t17-,21-,23+,25-,27-/m0/s1	C28H34N2O6	494.580				lincs	LSM-14396;	;formula	C28H34N2O6
chebi:62490		chebi:58216		sphingomyelin d18:1(1+)		N-acyl-sphingosylphosphorylcholine	N-acylsphingosylphosphocholine	N-acyl-sphing-4-enine-1-phosphocholine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(=O)OCC[N+](C)(C)C)NC([*])=O	N-acyl-sphingosylphosphorylcholines	C24H49N2O6PR	Sphingomyelin	sphingomyelins	N-acyl-sphingosylphosphocholine	N-acyl-sphingosylphosphocholines		chebi:35267		metacyc	Sphingomyelins;	;kegg	C00550;	;pmid	16341241	10970788	10951276	12649340	2187537	19443184	8086039;	;formula	C24H49N2O6PR;	;lipid_maps_instance	LMSP03010000
chebi:104270				1-(3,4-dichlorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H30Cl2N4O4	509.426	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H30Cl2N4O4/c1-14-11-27-15(2)13-34-21-8-6-16(9-18(21)23(31)30(3)12-22(14)33-4)28-24(32)29-17-5-7-19(25)20(26)10-17/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15+,22-/m0/s1	LHXFIZLNBSIVPU-KIMHZCHSSA-N		chebi:24995		lincs	LSM-15635;	;formula	C24H30Cl2N4O4
chebi:131941				validoxylamine A		(+)-validoxylamine A	C14H25NO8	InChI=1S/C14H25NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1,6-23H,2-4H2/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1	335.351	YCJYNBLLJHFIIW-MBABXGOBSA-N	(1S,2S,3R,6S)-4-(hydroxymethyl)-6-{[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}cyclohex-4-ene-1,2,3-triol	C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)N[C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O				cas	38665-10-0;	;metacyc	CPD-9669;	;pmid	16377847	6548220	21766819	23028689	18943474	2380116	23340099	17120091	22008983;	;formula	C14H25NO8;	;reaxys	2168717
chebi:39533				7-beta-D-ribofuranosyl-1,7-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide		IHLOTZVBEUFDMD-UUOKFMHZSA-N	C9H12N4O7S	320.28034	InChI=1S/C9H12N4O7S/c14-1-3-5(15)6(16)9(20-3)13-2-10-4-7(13)11-21(18,19)12-8(4)17/h2-3,5-6,9,11,14-16H,1H2,(H,12,17)/t3-,5-,6-,9-/m1/s1	[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3C(=O)N([H])S(=O)(=O)N([H])c23)[C@]([H])(O[H])[C@]1([H])O[H]	7-(3,4-DIHYDROXY-5R-HYDROXYMETHYLTETRAHYDROFURAN-2-YL)-2,2-DIOXO-1,2R,3R,7-TETRAHYDRO-2L6-IMIDAZO[4,5-C][1,2,6]THIADIAZIN-4S-ONE	7-beta-D-ribofuranosyl-1,7-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide				pdbechem	13A;	;formula	C9H12N4O7S
chebi:105360				1-cyclopropyl-7-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-piperazinyl]-6-fluoro-4-oxo-3-quinolinecarboxylic acid		C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)S(=O)(=O)C5=CC6=C(C=C5)OCCO6)F)C(=O)O	InChI=1S/C25H24FN3O7S/c26-19-12-17-20(29(15-1-2-15)14-18(24(17)30)25(31)32)13-21(19)27-5-7-28(8-6-27)37(33,34)16-3-4-22-23(11-16)36-10-9-35-22/h3-4,11-15H,1-2,5-10H2,(H,31,32)	529.539	OQMLZHABXASMDX-UHFFFAOYSA-N	C25H24FN3O7S				lincs	LSM-16723;	;formula	C25H24FN3O7S
chebi:109910				LSM-21337		CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)CC3=CC4=C(C=C3)OCO4)C)[C@H](C)CO	RIYOKFYBASFFQM-HOOSLVGPSA-N	467.558	C26H33N3O5	InChI=1S/C26H33N3O5/c1-5-6-19-9-21-25(27-11-19)34-24(17(2)12-29(26(21)31)18(3)15-30)14-28(4)13-20-7-8-22-23(10-20)33-16-32-22/h5-11,17-18,24,30H,12-16H2,1-4H3/t17-,18+,24+/m0/s1				lincs	LSM-21337;	;formula	C26H33N3O5
chebi:90956				2-exo-hydroxy-1,4-cineole		(1R,2S,4S)-1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-ol	170.249	IFQZADDJTDGGCP-AEJSXWLSSA-N	InChI=1S/C10H18O2/c1-7(2)10-5-4-9(3,12-10)8(11)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1	C10H18O2	[C@]12(CC[C@](C[C@@H]1O)(C(C)C)O2)C	2-exo-hydroxy-1,4-cineole		chebi:23243		reaxys	5241415;	;formula	C10H18O2;	;pmid	11695850
chebi:55493				1-O-acylglycerophosphoethanolamine		242.14370	1-O-acylglycerophosphoethanolamines	NCCOP(O)(=O)OCC(O)COC([*])=O	C6H13NO7PR	lysophosphatidylethanolamine		chebi:64574		pmid	16341241;	;formula	C6H13NO7PR
chebi:106874				N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C30H45N3O7S	InChI=1S/C30H45N3O7S/c1-21-18-33(22(2)20-34)30(35)27-17-24(31-41(36,37)26-13-11-25(38-6)12-14-26)10-15-28(27)40-23(3)9-7-8-16-39-29(21)19-32(4)5/h10-15,17,21-23,29,31,34H,7-9,16,18-20H2,1-6H3/t21-,22+,23+,29-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C	IVNRRFOIDKKMKL-KUFVDZEESA-N	591.761		chebi:24995		lincs	LSM-18229;	;formula	C30H45N3O7S
chebi:88735				1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid		O1[C@@H](OC(=O)C(C2=CC=C(CC(C)C)C=C2)C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O	Ibuprofen acyl glucuronide	1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-delta-Glucopyranuronic acid	(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid	Ibuprofen acyl-beta-D-glucuronide	(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[4-(2-methylpropyl)phenyl]propanoyl}oxy)oxane-2-carboxylic acid	382.406	InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10?,13-,14-,15+,16-,19-/m0/s1	1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-D-Glucopyranuronic acid	ABOLXXZAJIAUGR-JPMMFUSZSA-N	1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) beta-D-Glucopyranuronic acid	C19H26O8	1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate) b-delta-Glucopyranuronic acid				cas	115075-59-7;	;hmdb	HMDB10343;	;metacyc	Beta-D-Glucuronides;	;formula	C19H26O8;	;pmid	7781263	8496270	7587932
chebi:91057				N-\{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl\}benzamide		UYXGHMPRWWMUID-UHFFFAOYSA-N	InChI=1S/C26H22N2O2/c29-25(21-12-5-2-6-13-21)28-24(17-19-9-3-1-4-10-19)26(30)27-23-16-15-20-11-7-8-14-22(20)18-23/h1-16,18,24H,17H2,(H,27,30)(H,28,29)	N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide	C=1(CC(C(NC=2C=CC3=C(C2)C=CC=C3)=O)NC(=O)C=4C=CC=CC4)C=CC=CC1	C26H22N2O2	394.466		chebi:88330	chebi:22702		formula	C26H22N2O2
chebi:129556				(7R)-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		C15H18N4O2	C1CC(=O)N[C@@H](COCC2=CN(C1)N=N2)C3=CC=CC=C3	286.330	InChI=1S/C15H18N4O2/c20-15-7-4-8-19-9-13(17-18-19)10-21-11-14(16-15)12-5-2-1-3-6-12/h1-3,5-6,9,14H,4,7-8,10-11H2,(H,16,20)/t14-/m0/s1	VWJAYWNRKZGBEV-AWEZNQCLSA-N		chebi:24995		lincs	LSM-41107;	;formula	C15H18N4O2
chebi:39239				(Z,Z)-alpha-farnesene		204.35106	(3Z,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene	InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10-,15-12-	CXENHBSYCFFKJS-LOQWIJHWSA-N	C15H24	CC(C)=CCC\\C(C)=C/C\\C=C(\\C)C=C		chebi:39236		beilstein	2204279;	;cas	28973-99-1;	;reaxys	2204279;	;formula	C15H24
chebi:47346				6-chloro-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-1-ium		ALOBOMYIOYNCBS-KQYNXXCUSA-O	InChI=1S/C10H12ClN4O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,18,19,20)/p+1/t4-,6-,7-,10-/m1/s1	C10H13ClN4O7P	6-CHLOROPURINE RIBOSIDE, 5'-MONOPHOSPHATE	6-chloro-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-1-ium	367.65944	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H])n1c([H])nc2c(Cl)[n+]([H])c([H])nc12		chebi:37021		pdbechem	CPR;	;formula	C10H13ClN4O7P
chebi:107058				N-(4-ethylphenyl)-2-[[3-[3-(4-methyl-1-piperidinyl)propyl]-4-oxo-2-quinazolinyl]thio]acetamide		C27H34N4O2S	CCC1=CC=C(C=C1)NC(=O)CSC2=NC3=CC=CC=C3C(=O)N2CCCN4CCC(CC4)C	InChI=1S/C27H34N4O2S/c1-3-21-9-11-22(12-10-21)28-25(32)19-34-27-29-24-8-5-4-7-23(24)26(33)31(27)16-6-15-30-17-13-20(2)14-18-30/h4-5,7-12,20H,3,6,13-19H2,1-2H3,(H,28,32)	478.652	QOZGQYGMUOJTHD-UHFFFAOYSA-N				lincs	LSM-18412;	;formula	C27H34N4O2S
chebi:663				2-methylhexano-6-lactone		3-methyloxepan-2-one	CC1CCCCOC1=O	InChI=1S/C7H12O2/c1-6-4-2-3-5-9-7(6)8/h6H,2-5H2,1H3	IYBOGQYZTIIPNI-UHFFFAOYSA-N	128.16898	C7H12O2	1-Oxa-2-oxo-3-methylcycloheptane		chebi:50239		cas	2549-61-3;	;beilstein	4175411;	;kegg	C10976;	;reaxys	4175411;	;formula	C7H12O2
chebi:117890				4-(dimethylamino)-N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C29H50N4O5/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-28(35)12-10-15-31(4)5)13-14-26(25)38-23(3)11-8-9-16-37-27(21)19-32(6)7/h13-14,17,21-23,27,34H,8-12,15-16,18-20H2,1-7H3,(H,30,35)/t21-,22+,23+,27-/m0/s1	C29H50N4O5	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C	534.732	LTGDTYHJVMKPBL-MTPWMDRRSA-N		chebi:24995		lincs	LSM-29339;	;formula	C29H50N4O5
chebi:122966				N-[(1S,3R,4aR,9aS)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C1CC1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	480.511	InChI=1S/C26H28N2O7/c29-12-23-25-19(9-17(34-23)10-24(30)27-11-14-1-2-14)18-8-16(4-6-20(18)35-25)28-26(31)15-3-5-21-22(7-15)33-13-32-21/h3-8,14,17,19,23,25,29H,1-2,9-13H2,(H,27,30)(H,28,31)/t17-,19-,23+,25+/m1/s1	C26H28N2O7	GLTVTIDBZPANQC-WAAPLTFYSA-N				lincs	LSM-34409;	;formula	C26H28N2O7
chebi:106272				LSM-17633		InChI=1S/C31H36N4O5/c1-21-18-35(22(2)20-36)30(37)27-15-24(14-13-23-9-6-5-7-10-23)17-32-29(27)40-28(21)19-34(3)31(38)33-25-11-8-12-26(16-25)39-4/h5-17,21-22,28,36H,18-20H2,1-4H3,(H,33,38)/t21-,22+,28-/m0/s1	YCWRHWKUOUGHRQ-TYPXCFOJSA-N	C31H36N4O5	544.643	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC)C=CC4=CC=CC=C4)[C@H](C)CO				lincs	LSM-17633;	;formula	C31H36N4O5
chebi:111309				N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9H-xanthene-9-carboxamide		InChI=1S/C24H22N2O3S/c1-13-10-11-16-19(12-13)30-24(21(16)22(25)27)26-23(28)20-14-6-2-4-8-17(14)29-18-9-5-3-7-15(18)20/h2-9,13,20H,10-12H2,1H3,(H2,25,27)(H,26,28)	418.510	C24H22N2O3S	DGFWCGTXBUOZKN-UHFFFAOYSA-N	CC1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3C4=CC=CC=C4OC5=CC=CC=C35				lincs	LSM-22765;	;formula	C24H22N2O3S
chebi:65397				alvaradoin L		C25H26O9	470.46850	InChI=1S/C25H26O9/c1-10(2)7-16(28)33-24-22(31)21(30)23(34-25(24)32)17-12-5-4-6-14(26)18(12)20(29)19-13(17)8-11(3)9-15(19)27/h4-9,17,21-27,30-32H,1-3H3/t17-,21+,22+,23-,24+,25+/m0/s1	[H][C@]1(O[C@@H](O)[C@H](OC(=O)C=C(C)C)[C@H](O)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12	XSVRTNDEOWGZRL-BVLUCXKNSA-N	(5S)-5-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9,10-dihydroanthracen-9-yl]-2-O-(3-methylbut-2-enoyl)-alpha-L-lyxopyranose	(10S)-C-(2-O-senecioyl)-beta-L-lyxopyranosyl-1,8-dihydroxy-3-methylanthracen-9(10H)-one				pmid	17552563;	;formula	C25H26O9;	;reaxys	11184554
chebi:38123				but-2-enedial		JGEMYUOFGVHXKV-UHFFFAOYSA-N	84.07336	InChI=1S/C4H4O2/c5-3-1-2-4-6/h1-4H	C4H4O2	but-2-enedial	[H]C(=O)C([H])=C([H])C([H])=O		chebi:38124		beilstein	8391537;	;formula	C4H4O2
chebi:81903				Chlorphonium chloride		397.79000	Phosfon D	C19H32Cl3P	InChI=1S/C19H32Cl2P.ClH/c1-4-7-12-22(13-8-5-2,14-9-6-3)16-17-10-11-18(20)15-19(17)21;/h10-11,15H,4-9,12-14,16H2,1-3H3;1H/q+1;/p-1	[Cl-].CCCC[P+](CCCC)(CCCC)Cc1ccc(Cl)cc1Cl	IVHVNMLJNASKHW-UHFFFAOYSA-M				cas	115-78-6;	;kegg	C18708;	;formula	C19H32Cl3P
chebi:97068				N-[(1R,3R,4aS,9aR)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C24H32N2O5	C1CCC(C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5	428.522	MOMUNQNAFOIKEQ-GUBFDYSESA-N	InChI=1S/C24H32N2O5/c27-13-21-23-19(11-17(30-21)12-22(28)25-15-6-1-2-7-15)18-10-16(8-9-20(18)31-23)26-24(29)14-4-3-5-14/h8-10,14-15,17,19,21,23,27H,1-7,11-13H2,(H,25,28)(H,26,29)/t17-,19+,21-,23-/m1/s1				lincs	LSM-8447;	;formula	C24H32N2O5
chebi:33017				diphosphate(1-)		InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-1	XPPKVPWEQAFLFU-UHFFFAOYSA-M	trihydrogen diphosphate	176.96714	OP(O)(=O)OP(O)([O-])=O	H3P2O7(-)	H3O7P2				gmelin	185086;	;formula	H3O7P2
chebi:66877				alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp		C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C18H32O15/c1-4-14(32-18-11(25)9(23)7(21)5(2-19)31-18)10(24)12(26)17(29-4)33-15-8(22)6(3-20)30-16(28)13(15)27/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10-,11-,12+,13+,14-,15-,16-,17-,18+/m0/s1	C18H32O15	CWVRQJBCBCTFLT-YWMPKNKZSA-N	alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranose	alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal	488.43770	alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranose	Manalpha1-4Rhaalpha1-3Galalpha				pmid	17558551;	;formula	C18H32O15
chebi:35762				pentetate(2-)		H3dtpa(2-)	2,2'-([(carboxymethyl)imino]bis{ethane-2,1-diyl[(carboxymethyl)azanediyl]})diacetate	OC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CCN(CC(O)=O)CC([O-])=O	H3dtpa	C14H21N3O10	InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-2	391.33076	QPCDCPDFJACHGM-UHFFFAOYSA-L	trihydrogen diethylenetriaminepentaacetate		chebi:35755		gmelin	625544;	;formula	C14H21N3O10
chebi:27372		chebi:4200	chebi:52772	chebi:19183		1D-chiro-inositol		CDAISMWEOUEBRE-LKPKBOIGSA-N	D-Inositol	180.15588	(1R,2R,3S,4S,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol	C6H12O6	1D-chiro-inositol	cis-1,2,4-trans-3,5,6-Cyclohexanehexol	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1	O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	1,2,4/3,5,6-cyclohexanehexol	(+)-Inositol	DCI		chebi:23098		kegg	C06150;	;formula	C6H12O6
chebi:99388				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		InChI=1S/C22H30N4O5/c1-13-10-23-14(2)12-30-19-7-6-16(24-21(27)18-8-15(3)31-25-18)9-17(19)22(28)26(4)11-20(13)29-5/h6-9,13-14,20,23H,10-12H2,1-5H3,(H,24,27)/t13-,14+,20+/m1/s1	JSRBXIHVEPNVJQ-CKNLXJGOSA-N	430.498	C22H30N4O5	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-10767;	;formula	C22H30N4O5
chebi:25450				myo-inositol trisphosphate		myo-inositol trisphosphates		chebi:18087		
chebi:16586		chebi:227755	chebi:2171	chebi:40458		6-aminohexanoic acid		epsilon-Ahx	6-AMINOHEXANOIC ACID	epsilon-leucine	Z	Capramol	Caprocid	Caprolisin	Epsilcapramine	AMINOCAPROIC	Ahx	Respramin	acide aminocaproque	6-aminohexanoic acid	Epsikapron	epsilon-aminohexanoic acid	C6H13NO2	Caproamin	6-Aminohexanoic acid	Amicar	EACA	omega-aminohexanoic acid	Amikar	Capralense	6-Aminocaproic acid	Epsicaprom	epsilon-norleucine	Epsilon S	acidum aminocaproicum	acido aminocaproico	InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)	131.17290	omega-aminocaproic acid	aminohexanoic acid	Epsicapron	Epsamon	NCCCCCC(O)=O	Epsilcapramin	aminocaproic acid	SLXKOJJOQWFEFD-UHFFFAOYSA-N	epsilon-aminocaproic acid	epsilon-amino-n-hexanoic acid		chebi:35958	chebi:59758		wikipedia	Aminocaproic_acid;	;lincs	LSM-5733;	;kegg	C02378	D00160;	;formula	C6H13NO2;	;lipid_maps_instance	LMFA01100035;	;cas	1319-82-0	60-32-2;	;metacyc	CPD-884;	;pmid	22847395	23921838	19086806	21904257	22995453	10930630	14050038	23213034	12141409	23434921	22770225	23187124	23353035	22339947;	;beilstein	906872;	;pdbechem	ACA;	;hmdb	HMDB01901;	;gmelin	101724;	;drugbank	DB00513;	;reaxys	906872
chebi:29181		chebi:15188	chebi:10691		tRNA(Trp)		tryptophan tRNA	tRNA(Trp)	C15H21N5O10PR(C5H8O6PR)n	transfer RNA-Trp		chebi:17843		kegg	C01652;	;formula	C15H21N5O10PR(C5H8O6PR)n
chebi:82730				(7Z)-hexadecenoate		16:1n-9(1-)	InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18)/p-1/b10-9-	PJHOFUXBXJNUAC-KTKRTIGZSA-M	(7Z)-hexadec-7-enoate	253.40080	(7Z)-hexadecenoate	C16H29O2	CCCCCCCC\\C=C/CCCCCC([O-])=O		chebi:78095		formula	C16H29O2
chebi:38691		chebi:24039	chebi:36097		flavan		2-Phenylchroman	210.27106	QOLIPNRNLBQTAU-UHFFFAOYSA-N	2-phenylchromane	2-phenyl-3,4-dihydro-2H-chromene	3,4-dihydro-2-phenyl-2H-1-benzopyran	flavan	C1Cc2ccccc2OC1c1ccccc1	InChI=1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2	C15H14O				wikipedia	Flavan;	;beilstein	383899;	;formula	C15H14O	210.27106;	;cas	494-12-2;	;reaxys	383899;	;metacyc	CPD-13729
chebi:121257				4-[(2-bromophenoxy)methyl]-N-[4-[(3,5-dimethyl-1-pyrazolyl)methyl]phenyl]benzamide		LSIJVGVQXDFLSS-UHFFFAOYSA-N	InChI=1S/C26H24BrN3O2/c1-18-15-19(2)30(29-18)16-20-9-13-23(14-10-20)28-26(31)22-11-7-21(8-12-22)17-32-25-6-4-3-5-24(25)27/h3-15H,16-17H2,1-2H3,(H,28,31)	CC1=CC(=NN1CC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)COC4=CC=CC=C4Br)C	490.392	C26H24BrN3O2		chebi:22702		lincs	LSM-32700;	;formula	C26H24BrN3O2
chebi:104191				3-(3,4-dimethoxyphenyl)imidazo[1,5-a]pyridine		COC1=C(C=C(C=C1)C2=NC=C3N2C=CC=C3)OC	C15H14N2O2	InChI=1S/C15H14N2O2/c1-18-13-7-6-11(9-14(13)19-2)15-16-10-12-5-3-4-8-17(12)15/h3-10H,1-2H3	254.284	GIEOZVRKDSXXBP-UHFFFAOYSA-N				lincs	LSM-15555;	;formula	C15H14N2O2
chebi:94267				N-(6-butyl-1H-benzimidazol-2-yl)carbamic acid methyl ester		C13H17N3O2	247.293	YRWLZFXJFBZBEY-UHFFFAOYSA-N	CCCCC1=CC2=C(C=C1)N=C(N2)NC(=O)OC	InChI=1S/C13H17N3O2/c1-3-4-5-9-6-7-10-11(8-9)15-12(14-10)16-13(17)18-2/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17)		chebi:23003		lincs	LSM-4893;	;formula	C13H17N3O2
chebi:93693				3-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine		InChI=1S/C19H22N4/c1-14-13-17(15(2)23(14)16-9-5-3-6-10-16)19-21-20-18-11-7-4-8-12-22(18)19/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3	C19H22N4	SGHSEHOWYLRAPR-UHFFFAOYSA-N	CC1=CC(=C(N1C2=CC=CC=C2)C)C3=NN=C4N3CCCCC4	306.405				lincs	LSM-4175;	;formula	C19H22N4
chebi:104754				4-(dimethylamino)-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C35H54N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h7-9,14-15,17-18,21,26-28,33,40H,10-13,16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27+,28+,33+/m1/s1	610.828	C35H54N4O5	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	YHPMBPSGDQLXHP-VQSVPOMMSA-N		chebi:24995		lincs	LSM-16117;	;formula	C35H54N4O5
chebi:72702				1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium chloride		C8H13ClN2OS	[Cl-].CC(=O)CSc1n(C)cc[n+]1C	1,3-dimethyl-2-[(2-oxopropyl)sulfanyl]-1H-imidazol-3-ium chloride	2MeOTI Chloride	R283	NFZZAUJDSJWLTQ-UHFFFAOYSA-M	InChI=1S/C8H13N2OS.ClH/c1-7(11)6-12-8-9(2)4-5-10(8)3;/h4-5H,6H2,1-3H3;1H/q+1;/p-1	220.72000				cas	135273-74-4;	;patent	US4968713;	;pmid	22878839	21935707	22442151;	;formula	C8H13ClN2OS;	;reaxys	15050640
chebi:17156		chebi:19180	chebi:11347	chebi:804		1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol		220.22650	1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol	FXXWDCNDGPHMNA-FUHDGFEASA-N	InChI=1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/t1-,2+,3-,4+,5-,6-/m0/s1	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@H]1O	C7H16N4O4	1-[(1R,2S,3S,4R,5S,6S)-3-amino-2,4,5,6-tetrahydroxycyclohexyl]guanidine	Amidinostreptamine				kegg	C01298;	;formula	C7H16N4O4
chebi:77621				2',3,4,4',6'-pentahydroxychalcone(1-)		287.24480	C15H11O6	CRBYNQCDRNZCNX-UHFFFAOYSA-M	InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/p-1	2-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3,5-dihydroxyphenolate	Oc1cc(O)c(C(=O)C=Cc2ccc(O)c(O)c2)c([O-])c1	2',3,4,4',6'-pentahydroxychalcone				formula	C15H11O6
chebi:27899		chebi:23314	chebi:3722		cisplatin		[H][N]([H])([H])[Pt](Cl)(Cl)[N]([H])([H])[H]	cis-diamminedichloroplatinum	cis-Diamminedichloroplatinum(II)	Lederplatin	Platinex	cisplatine	cis-dichlorodiammineplatinum(II)	(SP-4-2)-diamminedichloroplatinum	[PtCl2(NH3)2]	Randa	cis-diamminedichloroplatinum(II)	Briplatin	cis-diammineplatinum(II) dichloride	Neoplatin	Cismaplat	cis-platin	cis-diamminedichloridoplatinum(II)	(SP-4-2)-diamminedichloridoplatinum	InChI=1S/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+2/p-2	cisplatin	cisplatinum	Cl2H6N2Pt	Platamine	CDDP	Cisplatin	LXZZYRPGZAFOLE-UHFFFAOYSA-L	cis-DDP	300.04452	Peyrone's salt	Peyrone's chloride	cisplatino	Platinol	cis-[PtCl2(NH3)2]	H6Cl2N2Pt		chebi:51214		wikipedia	Cisplatin;	;kegg	D00275	C06911;	;formula	H6Cl2N2Pt	Cl2H6N2Pt;	;cas	15663-27-1;	;patent	DE2329485	DE2318020;	;metacyc	CPD0-1392;	;molbase	25;	;pmid	23604226	18472761	23554447	10883661	23651576	16327988	12935404	1855275	12831510	12537968;	;hmdb	HMDB14656;	;gmelin	2519;	;drugbank	DB00515;	;reaxys	11324567
chebi:129596				N-[[(2S,3R,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]propanamide		330.422	InChI=1S/C19H26N2O3/c1-2-17(23)20-11-15-18(13-7-4-3-5-8-13)16(12-22)21(15)19(24)14-9-6-10-14/h3-5,7-8,14-16,18,22H,2,6,9-12H2,1H3,(H,20,23)/t15-,16-,18-/m1/s1	C19H26N2O3	CCC(=O)NC[C@@H]1[C@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3	USKATFAIQYPQIB-JFIYKMOQSA-N				lincs	LSM-41147;	;formula	C19H26N2O3
chebi:90236				(2E,6E)-farnesyl monophosphate		C(\\C)(/CCC=C(C)C)=C\\CC\\C(=C\\COP(O)(=O)O)\\C	302.347	(trans,trans)-farnesyl monophosphate	InChI=1S/C15H27O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18)/b14-9+,15-11+	(2E,6E)-farnesyl phosphate	(2E,6E)-farnesol monophosphate	Farnesyl phosphate	2-trans,6-trans-farnesyl monophosphate	trans,trans-Farnesyl phosphate	C15H27O4P	ALEWCKXBHSDCCT-YFVJMOTDSA-N	(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl dihydrogen phosphate	(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl monophosphate	Farnesyl monophosphate		chebi:24018		kegg	C20121;	;formula	C15H27O4P;	;cas	15416-91-8;	;reaxys	2736879;	;pmid	17092771	12911316	9606952	21395888;	;metacyc	CPD-12587
chebi:68868				rel-(+)-(10R)-cembra-1E,3E,7E,11Z,15-pentaen-20,10-olide		C20H26O2	InChI=1S/C20H26O2/c1-14(2)17-9-8-15(3)6-5-7-16(4)12-19-13-18(11-10-17)20(21)22-19/h7-9,13,19H,1,5-6,10-12H2,2-4H3/b15-8+,16-7+,17-9+/t19-/m1/s1	(4E,6E,10E,13R*)-7,11-dimethyl-4-(prop-1-en-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one	KGUUUDYKWYRRMZ-KTFRZDGWSA-N	298.41920	CC(=C)C1=C/C=C(C)/CC\\C=C(C)\\C[C@H]2OC(=O)C(CC\\1)=C2		chebi:49193		pmid	22032651;	;formula	C20H26O2
chebi:62195				(E)-3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid		InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/b5-4+/t7-,9+/m1/s1	(2E)-3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]prop-2-enoic acid	AEUBLTTWYCDTGM-HZMPTLLJSA-N	(2E)-3-(5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid	C9H10O4	3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid	182.17330	O[C@@H]1C=CC=C(/C=C/C(O)=O)[C@@H]1O	cis-3-(3-carboxyethenyl)-3,5-cyclohexadiene-1,2-diol		chebi:49070		formula	C9H10O4
chebi:50673		chebi:44168	chebi:6828		methimazole		Strumazol	1-methyl-1,3-dihydro-2H-imidazole-2-thione	Danantizol	PMRYVIKBURPHAH-UHFFFAOYSA-N	Thacapzol	USAF el-30	thiamazolum	Tapazole	tiamazol	thiamazol	Favistan	114.16900	C4H6N2S	thiamazole	InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)	Cn1cc[nH]c1=S	Methimazole	1-Methylimidazole-2(3H)-thione	1-METHYL-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE				wikipedia	Methimazole;	;lincs	LSM-5646;	;kegg	D00401;	;formula	114.16900	C4H6N2S;	;beilstein	108646;	;metacyc	CPD-11282;	;reaxys	108646;	;cas	60-56-0;	;pdbechem	MMZ;	;hmdb	HMDB14901;	;drugbank	DB00763;	;pmid	24443787	17438883	9172960	7454742
chebi:2761				dipotassium bis[mu-tartrato(4-)]diantimonate(2-) trihydrate		dipotassium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)succinato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-) trihydrate	dipotassium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)butanedioato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-)--water (1/3)	tartrated antimony	WBTCZEPSIIFINA-UHFFFAOYSA-J	InChI=1S/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4	Antimony potassium tartrate	C8H4O12Sb2.3H2O.2K	667.87260	Tartox	C8H10K2O15Sb2	tartar emetic	[K+].[K+].[H]O[H].[H]O[H].[H]O[H].O=C1O[Sb-]23OC1C1O[Sb-]4(OC(C(O2)C(=O)O3)C(=O)O4)OC1=O				cas	28300-74-5;	;kegg	D02959	C11340;	;gmelin	1332600;	;formula	C8H4O12Sb2.3H2O.2K	C8H10K2O15Sb2
chebi:131018				1-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		IIFWPLPYOKXIHM-ISCCLHIJSA-N	InChI=1S/C30H34F3N3O5S/c1-19-5-7-22(8-6-19)23-9-14-28-26(15-23)41-27(20(2)16-36(21(3)18-37)42(28,39)40)17-35(4)29(38)34-25-12-10-24(11-13-25)30(31,32)33/h5-15,20-21,27,37H,16-18H2,1-4H3,(H,34,38)/t20-,21+,27-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	605.670	C30H34F3N3O5S				lincs	LSM-42566;	;formula	C30H34F3N3O5S
chebi:26834				sulfur-containing amino acid		sulfur-containing amino acids		chebi:33709	chebi:33576		formula	
chebi:28972		chebi:352	chebi:44863	chebi:18705		(R)-propane-1,2-diol		R-1,2-PROPANEDIOL	InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1	(R)-1,2-Propanediol	C[C@@H](O)CO	DNIAPMSPPWPWGF-GSVOUGTGSA-N	76.09442	(2R)-propane-1,2-diol	(R)-Propylene glycol	(R)-propane-1,2-diol	C3H8O2	(R)-Propane-1,2-diol		chebi:16997		cas	4254-14-2;	;drugbank	DB02159;	;pdbechem	PGR;	;kegg	C02912;	;formula	C3H8O2
chebi:35970				4-hydroxy monocarboxylic acid		4-hydroxy monocarboxylic acids		chebi:35868		formula	
chebi:77865				2-hexadecenoyl-sn-glycero-3-phospho-L-serine(1-)		LPS 0:0/16:1(1-)	2-hexadecenoyl-sn-lysophospho-L-serine(1-)	2-hexadecenoyl-sn-glycero-3-phospho-L-serine	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO)OC([*])=O)C([O-])=O	C7H12NO9PR		chebi:65214		formula	C7H12NO9PR
chebi:9191				Solasonine		884.060	Solasonine	QCTMYNGDIBTNSK-XEAAVONHSA-N	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CN1	InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1	C45H73NO16				cas	19121-58-5;	;kegg	C10824;	;knapsack	C00002265;	;formula	C45H73NO16
chebi:93262				2-[[6-[(phenylmethyl)amino]-9-propan-2-yl-2-purinyl]amino]ethanol		InChI=1S/C17H22N6O/c1-12(2)23-11-20-14-15(19-10-13-6-4-3-5-7-13)21-17(18-8-9-24)22-16(14)23/h3-7,11-12,24H,8-10H2,1-2H3,(H2,18,19,21,22)	C17H22N6O	WHDJEAZLMYPLGL-UHFFFAOYSA-N	CC(C)N1C=NC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCO	326.397		chebi:35666		lincs	LSM-3607;	;formula	C17H22N6O
chebi:70469				citrusoside A		400.50630	C21H36O7	1-O-isopropyl-6-O-(5'',9''-dimethyl-2'',8''-decadienoyl)-beta-D-glucopyranoside	CC(C)O[C@@H]1O[C@H](COC(=O)\\C=C\\C[C@H](C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O	MHJOAVXYKHQVFT-NWECRORVSA-N	InChI=1S/C21H36O7/c1-13(2)8-6-9-15(5)10-7-11-17(22)26-12-16-18(23)19(24)20(25)21(28-16)27-14(3)4/h7-8,11,14-16,18-21,23-25H,6,9-10,12H2,1-5H3/b11-7+/t15-,16-,18-,19+,20-,21-/m1/s1				pmid	20964319;	;formula	C21H36O7
chebi:67974				Taibaienoside I		C51H82O18	983.18600	InChI=1S/C51H82O18/c1-9-10-21-63-41(61)40-39(67-42-36(58)33(55)28(24-53)64-42)35(57)38(60)44(68-40)66-31-14-15-48(6)29(47(31,4)5)13-16-50(8)30(48)12-11-25-26-22-46(2,3)17-19-51(26,20-18-49(25,50)7)45(62)69-43-37(59)34(56)32(54)27(23-52)65-43/h11,26-40,42-44,52-60H,9-10,12-24H2,1-8H3/t26-,27+,28-,29-,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-,40-,42-,43-,44+,48-,49+,50+,51-/m0/s1	[H][C@]1(O[C@@H](CO)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]1C(=O)OCCCC	KHJOAMACTMVVSI-INNZOIJBSA-N	1-O-[(3beta)-3-{[4-O-(alpha-L-Arabinofuranosyl)-6-butyl-beta-D-glucopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose				pmid	21417387;	;formula	C51H82O18
chebi:68359				trichagmalin A		InChI=1S/C36H42O12/c1-9-18(2)29(41)46-31-33(6)17-36(48-20(4)38)34(7,24(33)14-25(39)43-8)23-10-12-32(5)26(22(23)15-35(31,36)47-19(3)37)27(40)30(42)45-28(32)21-11-13-44-16-21/h9,11,13,16,24,28,31,40H,10,12,14-15,17H2,1-8H3/b18-9+/t24-,28-,31-,32+,33+,34+,35+,36+/m0/s1	HYBVUMXOGTUDNH-GDNCPDQSSA-N	C36H42O12	COC(=O)C[C@H]1[C@@]2(C)C[C@]3(OC(C)=O)[C@](CC4=C(CC[C@@]5(C)[C@@H](OC(=O)C(O)=C45)c4ccoc4)[C@]13C)(OC(C)=O)[C@H]2OC(=O)C(\\C)=C\\C	rel-(1R,6R,6aR,8R,9S,9aS,11aR,12S)-6,6a-bis(acetyloxy)-1-(furan-3-yl)-4-hydroxy-9-(2-methoxy-2-oxoethyl)-8,9a,11a-trimethyl-3-oxo-1,3,5,6,6a,7,8,9,9a,10,11,11a-dodecahydro-6,8-methanoindeno[5,4-f]isochromen-12-yl (2E)-2-methylbut-2-enoate	666.71150		chebi:51702	chebi:25248	chebi:18946	chebi:47622		reaxys	21299039;	;formula	C36H42O12;	;pmid	21268637
chebi:20070				3-hydroxyhexanoate		InChI=1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/p-1	CCCC(O)CC([O-])=O	131.14974	C6H11O3	HPMGFDVTYHWBAG-UHFFFAOYSA-M		chebi:36059		formula	C6H11O3
chebi:42495				6-methylformycin A		Cn1cnc2c(nnc2c1N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	281.26810	2-(7-AMINO-6-METHYL-3H-PYRAZOLO[4,3-D]PYRIMIDIN-3-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL	C11H15N5O4	InChI=1S/C11H15N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2,12H2,1H3/t4-,8-,9-,10+/m1/s1	MZVZLZFBHQNYSK-LFAOKBQASA-N	(1S)-1-(7-amino-6-methyl-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-ribitol				beilstein	4529052;	;pdbechem	FM2;	;formula	C11H15N5O4
chebi:107257				2-methyl-N-(2-pyridinylmethylideneamino)benzamide		C14H13N3O	ZDZRPVSRIOPDPC-UHFFFAOYSA-N	InChI=1S/C14H13N3O/c1-11-6-2-3-8-13(11)14(18)17-16-10-12-7-4-5-9-15-12/h2-10H,1H3,(H,17,18)	CC1=CC=CC=C1C(=O)NN=CC2=CC=CC=N2	239.273		chebi:22723		lincs	LSM-18611;	;formula	C14H13N3O
chebi:28783		chebi:10114	chebi:27366		zinc protoporphyrin		Zinc protoporphyrin	InChI=1S/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;	Zn(ppIX)	CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Zn]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2	Zinc protoporphyrin-9	C34H32N4O4Zn	(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoato)zinc(II)	(protoporphyrinato)zinc(II)	zinc-protoporphyrin IX	[Zn(ppIX)]	FUTVBRXUIKZACV-RGGAHWMASA-L	ZPP	PROTOPORPHYRIN IX CONTAINING ZN	626.03244				cas	15442-64-5;	;pdbechem	ZNH;	;kegg	C03184;	;formula	C34H32N4O4Zn;	;gmelin	403138;	;beilstein	8184206	4932319;	;drugbank	DB03934
chebi:36030				pentenoate		pentenoate	pentenoates		chebi:58951	chebi:2580	chebi:59203		
chebi:120346				1-(2-fluorophenyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]urea		InChI=1S/C20H28FN3O4/c21-15-6-2-3-7-16(15)22-20(27)23-17-9-8-14(28-18(17)13-25)12-19(26)24-10-4-1-5-11-24/h2-3,6-7,14,17-18,25H,1,4-5,8-13H2,(H2,22,23,27)/t14-,17+,18-/m0/s1	C20H28FN3O4	C1CCN(CC1)C(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3F	QWOFJLPZBFRYTI-QGTPRVQTSA-N	393.453				lincs	LSM-31789;	;formula	C20H28FN3O4
chebi:7062				Myxochlin C		HJOKFZCFRUMGQE-UHFFFAOYSA-N	Myxochlin C	541.551	OC(NC(CCCCNC(=O)c1cccc(O)c1O)CNC(=O)c1cccc(O)c1O)c1cccc(O)c1O	C27H31N3O9	InChI=1S/C27H31N3O9/c31-19-10-3-7-16(22(19)34)25(37)28-13-2-1-6-15(30-27(39)18-9-5-12-21(33)24(18)36)14-29-26(38)17-8-4-11-20(32)23(17)35/h3-5,7-12,15,27,30-36,39H,1-2,6,13-14H2,(H,28,37)(H,29,38)		chebi:53443		kegg	C06450;	;formula	C27H31N3O9
chebi:110490				2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		562.560	C27H25F3N2O6S	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=C(C=CC(=C5)F)F	InChI=1S/C27H25F3N2O6S/c28-16-1-5-20(6-2-16)39(35,36)32-18-4-8-24-21(10-18)22-11-19(37-25(14-33)27(22)38-24)12-26(34)31-13-15-9-17(29)3-7-23(15)30/h1-10,19,22,25,27,32-33H,11-14H2,(H,31,34)/t19-,22+,25+,27-/m1/s1	FUBUSFISZJCQOM-KRPQKCCHSA-N		chebi:35358		lincs	LSM-21937;	;formula	C27H25F3N2O6S
chebi:133644				(R)-triarimol		[C@](C1=CN=CN=C1)(O)(C=2C=CC=CC2)C=3C=CC(=CC3Cl)Cl	InChI=1S/C17H12Cl2N2O/c18-14-6-7-15(16(19)8-14)17(22,12-4-2-1-3-5-12)13-9-20-11-21-10-13/h1-11,22H/t17-/m1/s1	C17H12Cl2N2O	MYUPFXPCYUISAG-QGZVFWFLSA-N	(R)-(2,4-dichlorophenyl)(phenyl)pyrimidin-5-ylmethanol	331.196		chebi:133643		formula	C17H12Cl2N2O
chebi:104217				2-[[2-[3-(1-azepanylsulfonyl)-4-methylanilino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide		InChI=1S/C24H31FN4O4S/c1-18-10-11-21(15-22(18)34(32,33)29-12-5-3-4-6-13-29)27-24(31)17-28(2)16-23(30)26-20-9-7-8-19(25)14-20/h7-11,14-15H,3-6,12-13,16-17H2,1-2H3,(H,26,30)(H,27,31)	490.593	GQZRGBIEEIXVGI-UHFFFAOYSA-N	CC1=C(C=C(C=C1)NC(=O)CN(C)CC(=O)NC2=CC(=CC=C2)F)S(=O)(=O)N3CCCCCC3	C24H31FN4O4S		chebi:22475		lincs	LSM-15581;	;formula	C24H31FN4O4S
chebi:103725				(2R,3R)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C29H31FN4O3	502.581	InChI=1S/C29H31FN4O3/c1-20-16-34(21(2)19-35)29(36)26-13-24(7-6-22-5-4-12-31-14-22)15-32-28(26)37-27(20)18-33(3)17-23-8-10-25(30)11-9-23/h4-5,8-15,20-21,27,35H,16-19H2,1-3H3/t20-,21-,27+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)F)[C@H](C)CO	XTWZIVUPDNYJMX-GNMOFYLKSA-N				lincs	LSM-15069;	;formula	C29H31FN4O3
chebi:101909				LSM-13270		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	590.656	InChI=1S/C30H33F3N2O5S/c1-20-16-35(21(2)18-36)29(37)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-40-28(20)17-34(3)41(38,39)24-14-12-23(13-15-24)30(31,32)33/h4-15,20-21,28,36H,16-19H2,1-3H3/t20-,21+,28+/m1/s1	C30H33F3N2O5S	VUGFGKFGZUURHO-GGJMMHKRSA-N		chebi:35358		lincs	LSM-13270;	;formula	C30H33F3N2O5S
chebi:98786				N-cyclobutyl-2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]acetamide		391.462	OPNJNCHASNUPJL-SQNIBIBYSA-N	COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)NC3CCC3	InChI=1S/C20H29N3O5/c1-27-15-7-5-14(6-8-15)22-20(26)23-17-10-9-16(28-18(17)12-24)11-19(25)21-13-3-2-4-13/h5-8,13,16-18,24H,2-4,9-12H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17+,18+/m1/s1	C20H29N3O5				lincs	LSM-10165;	;formula	C20H29N3O5
chebi:103514				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		PLFJTCJSGHSPAZ-SFOWLQBLSA-N	602.806	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	C33H54N4O6	InChI=1S/C33H54N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24-,25-,30-/m1/s1		chebi:24995		lincs	LSM-14858;	;formula	C33H54N4O6
chebi:77000				1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		1-(9Z)-octadecenoyl-2-dodecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)	1-(9Z)-octadecenoyl-2-dodecanoyl-sn-phosphatidylglycerol(1-)	C36H68O10P	(2S)-2,3-dihydroxypropyl (2R)-2-(dodecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate	1-(9Z-octadecenoyl)-2-dodecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	691.89340	NJBICDZLLUNWQC-WYRVCTHCSA-M	InChI=1S/C36H69O10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-19-12-10-8-6-4-2/h15-16,33-34,37-38H,3-14,17-32H2,1-2H3,(H,41,42)/p-1/b16-15-/t33-,34+/m0/s1	CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO		chebi:64716		formula	C36H68O10P
chebi:107780				2-hydroxy-5-[[(5-methyl-2-furanyl)-oxomethyl]amino]benzoic acid		261.231	OJNUJVDZJSIQQK-UHFFFAOYSA-N	C13H11NO5	CC1=CC=C(O1)C(=O)NC2=CC(=C(C=C2)O)C(=O)O	InChI=1S/C13H11NO5/c1-7-2-5-11(19-7)12(16)14-8-3-4-10(15)9(6-8)13(17)18/h2-6,15H,1H3,(H,14,16)(H,17,18)				lincs	LSM-19157;	;formula	C13H11NO5
chebi:74778				N(4)-methylcytidine 5'-monophosphate		C10H16N3O8P	GTYSZZKMWYKWQR-ZOQUXTDFSA-N	N(4)-methyl-CMP	InChI=1S/C10H16N3O8P/c1-11-6-2-3-13(10(16)12-6)9-8(15)7(14)5(21-9)4-20-22(17,18)19/h2-3,5,7-9,14-15H,4H2,1H3,(H,11,12,16)(H2,17,18,19)/t5-,7-,8-,9-/m1/s1	N-methylcytidine 5'-(dihydrogen phosphate)	CNc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1	337.22310	N(4)-methylcytidine 5'-phosphate		chebi:39457		reaxys	627460;	;formula	C10H16N3O8P
chebi:109580				3-methyl-N,1-diphenyl-4-pyrazolecarbothioamide		InChI=1S/C17H15N3S/c1-13-16(17(21)18-14-8-4-2-5-9-14)12-20(19-13)15-10-6-3-7-11-15/h2-12H,1H3,(H,18,21)	C17H15N3S	293.388	CC1=NN(C=C1C(=S)NC2=CC=CC=C2)C3=CC=CC=C3	UBYPTYAEDLWULZ-UHFFFAOYSA-N				lincs	LSM-21008;	;formula	C17H15N3S
chebi:67288				17-epi-17-hydroxyazadiradione		(5alpha,7alpha,13alpha,17alpha)-17-(furan-3-yl)-17-hydroxy-4,4,8-trimethyl-3,16-dioxoandrosta-1,14-dien-7-yl acetate	466.56600	CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@]3(O)c3ccoc3)[C@]12C	QXKHBVSTPRHRQV-CMBOGFGBSA-N	C28H34O6	InChI=1S/C28H34O6/c1-16(29)34-23-14-19-24(2,3)21(30)8-10-25(19,4)18-7-11-26(5)20(27(18,23)6)13-22(31)28(26,32)17-9-12-33-15-17/h8-10,12-13,15,18-19,23,32H,7,11,14H2,1-6H3/t18-,19+,23-,25-,26-,27-,28-/m1/s1		chebi:36130	chebi:47622	chebi:26878		patent	WO2008026300;	;pmid	21381696;	;formula	C28H34O6;	;reaxys	21448576
chebi:10018				volkenin		InChI=1S/C12H17NO7/c13-5-12(2-1-6(15)3-12)20-11-10(18)9(17)8(16)7(4-14)19-11/h1-2,6-11,14-18H,3-4H2/t6-,7+,8+,9-,10+,11-,12-/m0/s1	C12H17NO7	JRCWYCAEAZEYNW-WTMYBKBASA-N	(1R,4R)-1-(beta-D-glucopyranosyloxy)-4-hydroxycyclopent-2-ene-1-carbonitrile	OC[C@H]1O[C@@H](O[C@@]2(C[C@@H](O)C=C2)C#N)[C@H](O)[C@@H](O)[C@@H]1O	287.26590		chebi:23436	chebi:22798	chebi:80291		kegg	C08344;	;formula	C12H17NO7;	;cas	66575-40-4;	;reaxys	4703787;	;knapsack	C00001459;	;pmid	11152950
chebi:97062				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F	HZCFRKFPOJNJBV-LZOAQGMCSA-N	InChI=1S/C30H30F3N3O5/c1-17(18-5-3-2-4-6-18)34-27(38)15-22-14-24-23-13-21(11-12-25(23)41-28(24)26(16-37)40-22)36-29(39)35-20-9-7-19(8-10-20)30(31,32)33/h2-13,17,22,24,26,28,37H,14-16H2,1H3,(H,34,38)(H2,35,36,39)/t17-,22-,24+,26+,28-/m0/s1	569.573	C30H30F3N3O5				lincs	LSM-8441;	;formula	C30H30F3N3O5
chebi:133846				aspernigrin A		C=1C(=CC=CC1)CC=2NC=C(C(C2)=O)C(N)=O	InChI=1S/C13H12N2O2/c14-13(17)11-8-15-10(7-12(11)16)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,14,17)(H,15,16)	228.247	RUUZDCZRFRLJFC-UHFFFAOYSA-N	C13H12N2O2				formula	C13H12N2O2
chebi:97477				(3S,6aS,8R,10aS)-8-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-hydroxy-N-(2-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		COC1=CC=CC=C1NC(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)N4CCC(CC4)CC5=CC=CC=C5)O	PLPDORRRKBPITR-IKQRCTNISA-N	C31H41N3O6	InChI=1S/C31H41N3O6/c1-38-28-10-6-5-9-26(28)32-31(37)34-19-24(35)20-39-21-29-27(34)12-11-25(40-29)18-30(36)33-15-13-23(14-16-33)17-22-7-3-2-4-8-22/h2-10,23-25,27,29,35H,11-21H2,1H3,(H,32,37)/t24-,25+,27-,29+/m0/s1	551.675				lincs	LSM-8856;	;formula	C31H41N3O6
chebi:33404		chebi:1553	chebi:20071	chebi:40000		3-hydroxypropionic acid		beta-hydroxypropionic acid	InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)	3-hydroxypropanoic acid	3-HYDROXY-PROPANOIC ACID	Hydracrylic acid	C3H6O3	3-Hydroxypropanoic acid	ALRHLSYJTWAHJZ-UHFFFAOYSA-N	3-Hydroxypropionic acid	OCCC(O)=O	90.07794		chebi:10615	chebi:35969		beilstein	773806;	;pdbechem	3OH;	;kegg	C01013;	;hmdb	HMDB00700;	;formula	C3H6O3	90.07794;	;gmelin	26307;	;lipid_maps_instance	LMFA01050003;	;cas	503-66-2;	;drugbank	DB03688;	;pmid	23473969	23022570	21723339	8155818	23192305;	;reaxys	773806
chebi:8774				ramipril		(2S-(1(R*(R*)),2alpha,3abeta,6abeta))-1-(2-((1-(Ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)octahydrocyclopenta(b)pyrrole-2-carboxylic acid	HDACQVRGBOVJII-JBDAPHQKSA-N	C23H32N2O5	Altace (TN)	Ramipril	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(O)=O	InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1	Ramiprilum	Tritace	416.51060	ramipril	(2S,3aS,6aS)-1-[(2S)-2-{[(1S)-1-ethoxycarbonyl-3-phenylpropyl]amino}propanoyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid		chebi:46761	chebi:23990	chebi:36244		wikipedia	Ramipril;	;beilstein	4214464;	;lincs	LSM-5950;	;kegg	D00421;	;hmdb	HMDB14324;	;formula	C23H32N2O5;	;cas	87333-19-5;	;drugbank	DB00178;	;pmid	23557551	17192135	23713675	16734081	23747952	23842829	20122169	17004100	12768220	12076194	23951921	24435506	24048485	24509355	24191305	17903031	16144510	15110900	22799880	24397981	24452090	24090393	11575208	17496463	23842688	11095026;	;reaxys	4214464
chebi:99679				N-[(2S,3S,6S)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]cyclobutanecarboxamide		C17H28N2O4	C1CC(C1)C(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCC3CC3	MSNHHRRUCLPTHC-SOUVJXGZSA-N	InChI=1S/C17H28N2O4/c20-10-15-14(19-17(22)12-2-1-3-12)7-6-13(23-15)8-16(21)18-9-11-4-5-11/h11-15,20H,1-10H2,(H,18,21)(H,19,22)/t13-,14-,15+/m0/s1	324.416				lincs	LSM-11058;	;formula	C17H28N2O4
chebi:121463				2-[[2-[(4-methoxyphenyl)methylideneamino]oxy-1-oxoethyl]-(phenylmethyl)amino]benzoic acid		QOSMVXJBFXNWCK-UHFFFAOYSA-N	C24H22N2O5	COC1=CC=C(C=C1)C=NOCC(=O)N(CC2=CC=CC=C2)C3=CC=CC=C3C(=O)O	418.443	InChI=1S/C24H22N2O5/c1-30-20-13-11-18(12-14-20)15-25-31-17-23(27)26(16-19-7-3-2-4-8-19)22-10-6-5-9-21(22)24(28)29/h2-15H,16-17H2,1H3,(H,28,29)		chebi:48470		lincs	LSM-32906;	;formula	C24H22N2O5
chebi:92834				4-(4-octadecylphenyl)-4-oxo-2-butenoic acid		ZBESASFHIWDSCJ-UHFFFAOYSA-N	428.648	CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)C(=O)C=CC(=O)O	InChI=1S/C28H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-21-26(22-20-25)27(29)23-24-28(30)31/h19-24H,2-18H2,1H3,(H,30,31)	C28H44O3				lincs	LSM-3058;	;formula	C28H44O3
chebi:111504				validoxylamine A 7'-phosphate(1-)		C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COP([O-])(=O)[O-])O)O)O)[NH2+][C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O	C14H25NO11P	ZKSTYMJGEHZSFH-MBABXGOBSA-M	validoxylamine A 7'-phosphate	InChI=1S/C14H26NO11P/c16-3-5-1-7(11(19)13(21)9(5)17)15-8-2-6(4-26-27(23,24)25)10(18)14(22)12(8)20/h1,6-22H,2-4H2,(H2,23,24,25)/p-1/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1	[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]azaniumyl}cyclohexyl]methyl phosphate	414.323				metacyc	CPD-18789;	;formula	C14H25NO11P;	;pmid	23028689
chebi:34662				DCEBIO		5,6-Dichloro-1-ethyl-1,3-dihydro-2H-benzimidazol-2-one	CCn1c2cc(Cl)c(Cl)cc2[nH]c1=O	DCEBIO	InChI=1S/C9H8Cl2N2O/c1-2-13-8-4-6(11)5(10)3-7(8)12-9(13)14/h3-4H,2H2,1H3,(H,12,14)	231.079	LKHRMULASXZCLG-UHFFFAOYSA-N	C9H8Cl2N2O		chebi:23697		cas	60563-36-2;	;lincs	LSM-2704;	;kegg	C13844;	;formula	C9H8Cl2N2O
chebi:9246				Squamocin		C37H66O7	InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32-,33+,34+,35+,36+/m0/s1	DAEFUOXKPZLQMM-AUDZWCKFSA-N	622.917	CCCCCC[C@H](O)CCC[C@H](O)[C@H]1CC[C@@H](O1)C1CC[C@@H](O1)[C@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O	Squamocin				cas	120298-30-8;	;kegg	C08545;	;knapsack	C00001323;	;formula	C37H66O7
chebi:85768				lysophosphatidylcholine O-18:2		LPC O-18:2	[C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]	C8H18NO6P	LysoPC(O-18:2)	GPCho(O-18:2)	255.206	PC O-18:2_0:0		chebi:64590		formula	C8H18NO6P
chebi:79378				YIIKGVFWDPAC		L-tyrosyl-L-isoleucyl-L-isoleucyl-L-lysylglycyl-L-valyl-L-phenylalanyl-L-tryptophyl-L-alpha-aspartyl-L-prolyl-L-alanyl-L-cysteine	1411.66600	L-Tyr-L-Ile-L-Ile-L-Lys-Gly-L-Val-L-Phe-L-Trp-L-Asp-L-Pro-L-Ala-L-Cys	InChI=1S/C69H98N14O16S/c1-8-38(5)57(82-67(96)58(39(6)9-2)81-60(89)46(71)30-42-24-26-44(84)27-25-42)66(95)75-48(22-15-16-28-70)61(90)73-35-54(85)80-56(37(3)4)65(94)77-49(31-41-18-11-10-12-19-41)62(91)76-50(32-43-34-72-47-21-14-13-20-45(43)47)63(92)78-51(33-55(86)87)68(97)83-29-17-23-53(83)64(93)74-40(7)59(88)79-52(36-100)69(98)99/h10-14,18-21,24-27,34,37-40,46,48-53,56-58,72,84,100H,8-9,15-17,22-23,28-33,35-36,70-71H2,1-7H3,(H,73,90)(H,74,93)(H,75,95)(H,76,91)(H,77,94)(H,78,92)(H,79,88)(H,80,85)(H,81,89)(H,82,96)(H,86,87)(H,98,99)/t38-,39-,40-,46-,48-,49-,50-,51-,52-,53-,56-,57-,58-/m0/s1	CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(O)=O	C69H98N14O16S	P34165[22-33]	Tyr-Ile-Ile-Lys-Gly-Val-Phe-Trp-Asp-Pro-Ala-Cys	LVDHPKZEFLKZEK-PCDMIGNDSA-N		chebi:15841		pmid	2079391	1917304;	;formula	C69H98N14O16S;	;reaxys	5327439
chebi:10956				(E)-cinnamoyl-CoA		897.67874	C30H42N7O17P3S	Cinnamoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E)-3-phenylprop-2-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	JVNVHNHITFVWIX-KZKUDURGSA-N	Coenzyme A, S-(3-phenyl-2-propenoate), (E)-	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\c1ccccc1	InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b9-8+/t19-,23-,24-,25+,29-/m1/s1		chebi:15463		cas	76109-04-1;	;kegg	C16256;	;formula	C30H42N7O17P3S
chebi:110521				N-[(1R,3R,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5	C24H26N2O7	InChI=1S/C24H26N2O7/c1-26(2)22(28)10-15-9-17-16-8-14(4-6-18(16)33-23(17)21(11-27)32-15)25-24(29)13-3-5-19-20(7-13)31-12-30-19/h3-8,15,17,21,23,27H,9-12H2,1-2H3,(H,25,29)/t15-,17+,21-,23-/m1/s1	OYAAAFLFGWLAPV-AIVLZAJPSA-N	454.473				lincs	LSM-21968;	;formula	C24H26N2O7
chebi:72484				N,O-(Dnp)2-Tyr-Gln		InChI=1S/C26H23N7O13/c27-24(34)10-8-19(26(36)37)29-25(35)20(28-18-7-3-15(30(38)39)12-21(18)32(42)43)11-14-1-5-17(6-2-14)46-23-9-4-16(31(40)41)13-22(23)33(44)45/h1-7,9,12-13,19-20,28H,8,10-11H2,(H2,27,34)(H,29,35)(H,36,37)/t19-,20-/m0/s1	YYSIIHNUKRSEDJ-PMACEKPBSA-N	C26H23N7O13	NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)cc1)Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O	N,O-bis(2,4-dinitrophenyl)-L-tyrosyl-L-glutamine	641.49990	DNP2-Tyr		chebi:46761		pmid	22877585;	;formula	C26H23N7O13
chebi:78565				beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)- beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)- beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)- beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	C59H102N3O33R		chebi:36642		formula	C59H102N3O33R
chebi:76962				20-HEPE		(5Z,8Z,11Z,14Z,17Z)-20-hydroxyicosapentaenoic acid	C20H30O3	InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12-13,15,21H,2,5,8,11,14,16-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-,15-13-	(5Z,8Z,11Z,14Z,17Z)-20-hydroxyicosa-5,8,11,14,17-pentaenoic acid	OCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O	318.45040	20-hydroxy-(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoic acid	PPMOWWAALQWWLJ-NUKMUHRASA-N	(5Z,8Z,11Z,14Z,17Z)-20-hydroxyeicosapentaenoic acid	20-hydroxy-(5Z,8Z,11Z,14Z,17Z)-icosapentaenoic acid		chebi:72799		pmid	22730630	9437847;	;formula	C20H30O3
chebi:107301				5-(2-furanylmethylamino)-2-(2-methylphenyl)-4-oxazolecarbonitrile		SMTUPGSVCXEPHW-UHFFFAOYSA-N	C16H13N3O2	279.294	CC1=CC=CC=C1C2=NC(=C(O2)NCC3=CC=CO3)C#N	InChI=1S/C16H13N3O2/c1-11-5-2-3-7-13(11)15-19-14(9-17)16(21-15)18-10-12-6-4-8-20-12/h2-8,18H,10H2,1H3				lincs	LSM-18655;	;formula	C16H13N3O2
chebi:65471				bauhinoxepin I		5,6-dihydro-8-hydroxy-3-methoxy-1,4-dione-2-methyldibenz[b,f]-oxepin	286.27940	C16H14O5	ATBQBNKWWGOEFJ-UHFFFAOYSA-N	8-hydroxy-2-methoxy-3-methyl-10,11-dihydrodibenzo[b,f]oxepine-1,4-dione	InChI=1S/C16H14O5/c1-8-13(18)16-11(14(19)15(8)20-2)5-3-9-7-10(17)4-6-12(9)21-16/h4,6-7,17H,3,5H2,1-2H3	COC1=C(C)C(=O)C2=C(CCc3cc(O)ccc3O2)C1=O		chebi:35618	chebi:25830		reaxys	11175326;	;formula	C16H14O5;	;pmid	17480099
chebi:84238				1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)		ANFYVAHJWGJYAT-QLCNXWICSA-N	PIP3[3',4',5'](8:0/8:0)	C25H50O22P4	CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC	826.54630	InChI=1S/C25H50O22P4/c1-3-5-7-9-11-13-18(26)41-15-17(43-19(27)14-12-10-8-6-4-2)16-42-51(39,40)47-22-20(28)23(44-48(30,31)32)25(46-50(36,37)38)24(21(22)29)45-49(33,34)35/h17,20-25,28-29H,3-16H2,1-2H3,(H,39,40)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)/t17-,20+,21+,22-,23+,24-,25-/m1/s1	(2R)-3-{[{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl dioctanoate		chebi:16618	chebi:87657		reaxys	10324397;	;formula	C25H50O22P4
chebi:132727				11a-hydroxytetracycline zwitterion		11a-hydroxytetracycline	FWVRSACGGAUWNP-NYUMOZRASA-N	460.148	InChI=1S/C22H24N2O9/c1-20(31)8-5-4-6-10(25)12(8)16(27)22(33)11(20)7-9-14(24(2)3)15(26)13(18(23)29)17(28)21(9,32)19(22)30/h4-6,9,11,14,25-26,31-33H,7H2,1-3H3,(H2,23,29)/t9-,11+,14-,20+,21+,22?/m0/s1	C12=CC=CC(=C1C(C3([C@](C[C@]4([C@@H](C([O-])=C(C([C@@]4(O)C3=O)=O)C(N)=O)[NH+](C)C)[H])([C@]2(C)O)[H])O)=O)O	C22H24N2O9				pmid	15452119	21402075;	;formula	C22H24N2O9
chebi:72491				N(alpha),N(tele)-(Dnp)2-His-Gln		InChI=1S/C23H21N9O12/c24-21(33)6-4-16(23(35)36)27-22(34)17(26-15-3-1-13(29(37)38)8-19(15)31(41)42)7-12-10-28(11-25-12)18-5-2-14(30(39)40)9-20(18)32(43)44/h1-3,5,8-11,16-17,26H,4,6-7H2,(H2,24,33)(H,27,34)(H,35,36)/t16-,17-/m0/s1	SJTGULKHYWGWDC-IRXDYDNUSA-N	C23H21N9O12	N(alpha),N(tele)-bis(2,4-dinitrophenyl)-L-histidyl-L-glutamine	N,1-bis(2,4-dinitrophenyl)-L-histidyl-L-glutamine	615.46590	DNP2-His	1,N-bis(2,4-dinitrophenyl)-L-histidyl-L-glutamine	NC(=O)CC[C@H](NC(=O)[C@H](Cc1cn(cn1)-c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O		chebi:46761		pmid	22877585;	;formula	C23H21N9O12
chebi:73753				2-hydroxynonanoic acid		2-hydroxynonanoic acid	BTJFTHOOADNOOS-UHFFFAOYSA-N	C9H18O3	2-hydroxy pelargonic acid	CCCCCCCC(O)C(O)=O	InChI=1S/C9H18O3/c1-2-3-4-5-6-7-8(10)9(11)12/h8,10H,2-7H2,1H3,(H,11,12)	174.23740		chebi:10283	chebi:59554		reaxys	1762990;	;formula	C9H18O3;	;lipid_maps_instance	LMFA01050024
chebi:9043				Sauroxine		C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]3(C1)[C@H]2CCCN3C	C17H26N2O	HXJHQEWSHQXRPH-ZOPJHEKZSA-N	274.402	InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12+,13+,17-/m1/s1	Sauroxine				cas	3279-74-1;	;kegg	C09895;	;knapsack	C00001955;	;formula	C17H26N2O
chebi:124535				1-cyclohexyl-3-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C24H38N4O4	446.584	VXFJIZOVTNBNAE-HYFFOGBASA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)C)[C@@H](C)CO	InChI=1S/C24H38N4O4/c1-16-13-28(17(2)15-29)23(30)20-12-19(10-11-21(20)32-22(16)14-27(3)4)26-24(31)25-18-8-6-5-7-9-18/h10-12,16-18,22,29H,5-9,13-15H2,1-4H3,(H2,25,26,31)/t16-,17+,22-/m1/s1		chebi:35618		lincs	LSM-35977;	;formula	C24H38N4O4
chebi:50760		chebi:21738	chebi:7298		N-hydroxy amino acid		N-Hydroxy-amino acid	N-Hydroxy-L-amino acid	N-hydroxy amino acids		chebi:24662		kegg	C05710;	;formula	
chebi:86041				3-hydroxydecanoyl-CoA(4-)		C31H50N7O18P3S	3-hydroxydecanoyl-CoA	HIVSMYZAMUNFKZ-OUDFDEKCSA-J	CCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-hydroxycapryl-coenzyme A(4-)	933.75300	InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19?,20-,24-,25-,26+,30-/m1/s1	3-hydroxydecanoyl-coenzyme A(4-)	3-hydroxycapryl-CoA(4-)		chebi:90546	chebi:65102		metacyc	CPD-15694;	;formula	C31H50N7O18P3S
chebi:69631				3beta-acetoxy-15alpha-hydroxy-22(29)-hopene		InChI=1S/C32H52O3/c1-19(2)21-12-15-29(6)22(21)18-26(34)32(9)25(29)11-10-24-30(7)16-14-27(35-20(3)33)28(4,5)23(30)13-17-31(24,32)8/h21-27,34H,1,10-18H2,2-9H3/t21-,22+,23+,24-,25-,26+,27+,29+,30+,31-,32+/m1/s1	(3beta,15alpha)-15-hydroxyhop-22(29)-en-3-yl acetate	484.75350	QSVUNIKEYUWHML-GDHXYORVSA-N	C32H52O3	CC(=C)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@@]12C		chebi:35681	chebi:47622		pmid	21995505;	;formula	C32H52O3;	;reaxys	21969323
chebi:66820				oleoyl neocryptotanshinone		ZDZOJQPZBICBMD-SEYXRHQNSA-N	CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(C)C1=C(O)C(=O)c2c3CCCC(C)(C)c3ccc2C1=O	2-(3-hydroxy-8,8-dimethyl-1,4-dioxo-1,4,5,6,7,8-hexahydrophenanthren-2-yl)propyl (9Z)-octadec-9-enoate	578.82170	C37H54O5	InChI=1S/C37H54O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31(38)42-26-27(2)32-34(39)29-23-24-30-28(21-20-25-37(30,3)4)33(29)36(41)35(32)40/h12-13,23-24,27,40H,5-11,14-22,25-26H2,1-4H3/b13-12-		chebi:25830	chebi:35748		reaxys	8887958;	;formula	C37H54O5;	;pmid	11374966
chebi:83418				S-(5-histidyl)cysteine sulfoxide		C9H14N4O5S	S-(5-L-histidyl)-L-cysteine sulfoxide	CHVJBWUZNCGHCS-VCNVLXLASA-N	5-{[(2R)-2-amino-2-carboxyethyl]sulfinyl}-L-histidine	290.29600	InChI=1S/C9H14N4O5S/c10-4(8(14)15)1-6-7(13-3-12-6)19(18)2-5(11)9(16)17/h3-5H,1-2,10-11H2,(H,12,13)(H,14,15)(H,16,17)/t4-,5-,19?/m0/s1	N[C@@H](Cc1nc[nH]c1S(=O)C[C@H](N)C(O)=O)C(O)=O		chebi:83822	chebi:84076		pmid	24016264	21247153	23877651	24684381;	;formula	C9H14N4O5S;	;reaxys	24604972
chebi:80894				Picrasin G		392.44280	WUGDTWXOAUNOCM-NJECMDHZSA-N	COC1=C(C)[C@]2(O)CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@H](O)C(=O)[C@]4(C)[C@@H](C1=O)[C@]23C	InChI=1S/C21H28O7/c1-9-6-12(22)18(25)19(3)11(9)7-13-20(4)17(19)15(24)16(27-5)10(2)21(20,26)8-14(23)28-13/h9,11-13,17,22,26H,6-8H2,1-5H3/t9-,11+,12+,13-,17-,19+,20-,21-/m1/s1	C21H28O7				cas	35598-69-7;	;kegg	C17054;	;formula	C21H28O7
chebi:125059				LSM-36521		NDHGURROAMTUNH-XMGLRAKGSA-N	C1[C@@H]2C([C@@H](N2)CN1C(=O)NC3=CC=C(C=C3)F)C4=CC=C(C=C4)C=CC5=CC=CC=C5	InChI=1S/C26H24FN3O/c27-21-12-14-22(15-13-21)28-26(31)30-16-23-25(24(17-30)29-23)20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h1-15,23-25,29H,16-17H2,(H,28,31)/t23-,24+,25?	C26H24FN3O	413.488				lincs	LSM-36521;	;formula	C26H24FN3O
chebi:68769				chaetoglocin D		(3E,5R)-5-ethyl-3-(1-hydroxyethylidene)piperidine-2,4-dione	C9H13NO3	CC[C@@H]1CNC(=O)\\C(=C(/C)O)C1=O	183.20440	InChI=1S/C9H13NO3/c1-3-6-4-10-9(13)7(5(2)11)8(6)12/h6,11H,3-4H2,1-2H3,(H,10,13)/b7-5+/t6-/m1/s1	UDRDPXWHYDODIC-LUFONEFESA-N				reaxys	22515441;	;formula	C9H13NO3;	;pmid	20814854
chebi:24479				heme a		heme a	HEME-A	haem a	(cytoporphyrinato)iron	C49H56FeN4O6				cas	18535-39-2;	;pdbechem	HEA;	;come	MOL000016;	;formula	C49H56FeN4O6
chebi:68103				3-epioleanolic acid		456.70030	MIJYXULNPSFWEK-KDQGZELNSA-N	C30H48O3	InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23+,27-,28+,29+,30-/m0/s1	(3alpha)-3-hydroxyolean-12-en-28-oic acid	[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O				pmid	21469696;	;formula	C30H48O3
chebi:30703				tetrathiomolybdate(2-)		224.20400	tetrathioxomolybdate(2-)	thiomolybdate	[MoS4](2-)	InChI=1S/Mo.4S/q;;;2*-1	CXVCSRUYMINUSF-UHFFFAOYSA-N	[S-][Mo]([S-])(=S)=S	(T-4)-tetrathioxomolybdate(2-)	tetrasulfidomolybdate(2-)	tetrathiomolybdate	tetrasulfidomolybdate(VI)	tetrathiomolybdate(2-)	MoS4				cas	16330-92-0;	;gmelin	2452;	;formula	MoS4;	;molbase	788
chebi:124714				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	UNTDJOMPCZLIBL-MIAKESKMSA-N	616.632	InChI=1S/C30H35F3N6O5/c1-17-14-39(19(3)16-40)28(42)22-7-6-8-23(35-27(41)24-13-18(2)36-38(24)5)26(22)44-25(17)15-37(4)29(43)34-21-11-9-20(10-12-21)30(31,32)33/h6-13,17,19,25,40H,14-16H2,1-5H3,(H,34,43)(H,35,41)/t17-,19+,25+/m1/s1	C30H35F3N6O5				lincs	LSM-36156;	;formula	C30H35F3N6O5
chebi:60908				(2R)-2-hydroxy-2-methylbutanenitrile		(2R)-2-hydroxy-2-methylbutyronitrile	C5H9NO	VMEHOTODTPXCKT-RXMQYKEDSA-N	(R)-butan-2-one cyanohydrin	CC[C@@](C)(O)C#N	InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1	99.13110	(2R)-2-hydroxy-2-methylbutanenitrile	2-Hydroxy-2-methylbutanenitrile	(2R)-2-hydroxy-2-cyanobutane		chebi:60954		kegg	C18796;	;pmid	9030531	8387315;	;formula	C5H9NO;	;reaxys	4349475
chebi:59249				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp		alpha-linked tetramannoside	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose	(Man)4	RVKKLZMEZUGKOE-SHOVVSDRSA-N	Manalpha1-2Manalpha1-2Manalpha1-2Man	OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	InChI=1S/C24H42O21/c25-1-5-10(30)14(34)18(21(38)39-5)43-23-20(16(36)12(32)7(3-27)41-23)45-24-19(15(35)11(31)8(4-28)42-24)44-22-17(37)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22-,23-,24-/m1/s1	alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man	666.57770	C24H42O21				beilstein	4222742;	;kegg	G00448;	;pmid	2164449	1954627	8898075	1368530	12435690;	;formula	C24H42O21;	;reaxys	4222742
chebi:91024				astragaloside I		C1[C@@H](C(C)(C)[C@@]2([C@H](C[C@@]3([C@]4([C@@]2(C4)C1)CC[C@]5(C)[C@@]([C@@H](O)C[C@@]35C)([H])[C@]6(C)O[C@H](C(C)(C)O)CC6)[H])O[C@H]7[C@@H]([C@@H](O)[C@@H]([C@H](O7)CO)O)O)[H])O[C@H]8[C@@H]([C@H]([C@H](O)CO8)OC(=O)C)OC(=O)C	KXHCYYSIAXMSPA-OOCCOBHWSA-N	(3beta,6alpha,9beta,16beta,20R,24S)-3-[(2,3-di-O-acetyl-beta-D-xylopyranosyl)oxy]-16,25-dihydroxy-20,24-epoxy-9,19-cyclolanostan-6-yl beta-D-glucopyranoside	InChI=1S/C45H72O16/c1-21(47)56-33-24(50)19-55-38(34(33)57-22(2)48)60-28-11-13-45-20-44(45)15-14-41(7)35(43(9)12-10-29(61-43)40(5,6)54)23(49)17-42(41,8)27(44)16-25(36(45)39(28,3)4)58-37-32(53)31(52)30(51)26(18-46)59-37/h23-38,46,49-54H,10-20H2,1-9H3/t23-,24+,25-,26+,27-,28-,29-,30+,31-,32+,33-,34+,35-,36-,37+,38-,41+,42-,43+,44-,45+/m0/s1	C45H72O16	869.045	Astrasieversianin IV		chebi:22798		kegg	C17797;	;formula	C45H72O16;	;cas	84680-75-1	91739-00-3;	;pmid	26065638	17252355	25068786	18346946	23595393	26214884;	;knapsack	C00050007;	;reaxys	5722877
chebi:16731		chebi:181858	chebi:13994	chebi:23244	chebi:3709		cinnamaldehyde		(E)-3-Phenyl-propenal	(E)-3-Phenyl-2-propenal	(E)-3-Phenylpropenal	(E)-Cinnamaldehyde	132.15920	Cinnamaldehyde	C9H8O	(E)-phenylvinyl aldehyde	O=C\\C=C\\c1ccccc1	InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+	(E)-Cinnamic aldehyde	3-phenylacrylaldehyde	KJPRLNWUNMBNBZ-QPJJXVBHSA-N	(3E)-3-phenylprop-2-enal	trans-Cinnamic aldehyde	(E)-cinnamaldehyde		chebi:23245		wikipedia	Cinnamaldehyde;	;beilstein	1071571;	;kegg	C00903;	;hmdb	HMDB03441;	;formula	C9H8O;	;cas	14371-10-9;	;pmid	20955755	11975643	21466812	21266172	21767279	21394803	20431333	19845671	21603596	21788726	21388814	21517069	18218683	21708228	17662960	21469739	17140783;	;knapsack	C00002725	C00035187;	;reaxys	1071571
chebi:116799				N-(4-methoxyphenyl)-2-(2-methylpropyl)-4-quinolinecarboxamide		334.412	YYPIRLSZECYZHW-UHFFFAOYSA-N	CC(C)CC1=NC2=CC=CC=C2C(=C1)C(=O)NC3=CC=C(C=C3)OC	C21H22N2O2	InChI=1S/C21H22N2O2/c1-14(2)12-16-13-19(18-6-4-5-7-20(18)22-16)21(24)23-15-8-10-17(25-3)11-9-15/h4-11,13-14H,12H2,1-3H3,(H,23,24)				lincs	LSM-28251;	;formula	C21H22N2O2
chebi:4820				ergocornine		12'-hydroxy-3',6',18-trioxo-2',5'alpha-di(propan-2-yl)ergotaman	UJYGDMFEEDNVBF-OGGGUQDZSA-N	Ergocornine	561.67190	12'-hydroxy-2',5'alpha-bis(1-methylethyl)ergotaman-3',6',18-trione	[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34	InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1	C31H39N5O5				beilstein	78784;	;lincs	LSM-2437;	;kegg	C09162;	;formula	C31H39N5O5;	;cas	564-36-3;	;patent	US2447214;	;knapsack	C00001719
chebi:103674				(2S)-2-[(4R,5R)-8-(1-cyclopentenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		DIFJFYXOESTABI-VCBZYWHSSA-N	C20H30N2O4S	InChI=1S/C20H30N2O4S/c1-14-12-22(15(2)13-23)27(24,25)20-9-8-17(16-6-4-5-7-16)10-18(20)26-19(14)11-21-3/h6,8-10,14-15,19,21,23H,4-5,7,11-13H2,1-3H3/t14-,15+,19+/m1/s1	394.530	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CNC)[C@@H](C)CO		chebi:35618		lincs	LSM-15018;	;formula	C20H30N2O4S
chebi:79169				15-hydroxypentadecanoic acid		InChI=1S/C15H30O3/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(17)18/h16H,1-14H2,(H,17,18)	OCCCCCCCCCCCCCCC(O)=O	C15H30O3	258.39690	15-hydroxypentadecanoic acid	BZUNJUAMQZRJIP-UHFFFAOYSA-N		chebi:15904	chebi:39418	chebi:10615		cas	4617-33-8;	;reaxys	1240100;	;formula	C15H30O3;	;lipid_maps_instance	LMFA01050182
chebi:129003				(4S,7R)-4-[(3-chlorophenyl)methyl]-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		InChI=1S/C22H23ClN4O2/c23-19-8-4-5-16(12-19)11-18-9-10-27-13-20(25-26-27)14-29-15-21(24-22(18)28)17-6-2-1-3-7-17/h1-8,12-13,18,21H,9-11,14-15H2,(H,24,28)/t18-,21+/m1/s1	C22H23ClN4O2	IBOMDJXDECXQMM-NQIIRXRSSA-N	C1CN2C=C(COC[C@H](NC(=O)[C@H]1CC3=CC(=CC=C3)Cl)C4=CC=CC=C4)N=N2	410.897		chebi:24995		lincs	LSM-40555;	;formula	C22H23ClN4O2
chebi:36987				3'-deoxyribonucleoside		3'-deoxyribonucleosides		chebi:23636		formula	
chebi:67589				fruticoside F		4alpha-methyl-2alpha-acetoxy-5alpha-ergost-7,24(28)-diene-21-carbothioic acid-3beta-O-alpha-L-quinovopyranoside	662.91700	InChI=1S/C37H58O8S/c1-18(2)19(3)9-10-24(34(42)46)27-14-13-26-23-11-12-25-20(4)33(45-35-32(41)31(40)30(39)21(5)43-35)29(44-22(6)38)17-37(25,8)28(23)15-16-36(26,27)7/h11,18,20-21,24-33,35,39-41H,3,9-10,12-17H2,1-2,4-8H3,(H,42,46)/t20-,21-,24+,25-,26-,27+,28-,29+,30-,31+,32-,33+,35-,36-,37-/m0/s1	ULGWPYHCJGMHRG-HAXSJUCQSA-N	C37H58O8S	(2alpha,3beta,4alpha,5alpha)-2-(acetyloxy)-3-[(6-deoxy-alpha-L-glucopyranosyl)oxy]-4-methylergosta-7,24(28)-diene-21-thioic S-acid	CC(C)C(=C)CC[C@H]([C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)C(S)=O		chebi:47622		pmid	21428418;	;formula	C37H58O8S;	;reaxys	21553376
chebi:2936				Avenacin B-2		1049.203	CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@H]2O[C@]22[C@@H]3C[C@@](C)(C=O)[C@H](C[C@]3(C)[C@@H](O)C[C@@]12C)OC(=O)c1ccccc1)O[C@@H]1OC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Avenacin B-2	RTMPAEPNXWUCGZ-ITFDNFFVSA-N	InChI=1S/C54H80O20/c1-48(2)29-13-16-52(6)30(17-34-54(74-34)31-18-49(3,24-57)35(71-44(66)25-11-9-8-10-12-25)20-51(31,5)32(58)19-53(52,54)7)50(29,4)15-14-33(48)72-47-43(73-46-42(65)40(63)37(60)27(22-56)69-46)38(61)28(23-67-47)70-45-41(64)39(62)36(59)26(21-55)68-45/h8-12,24,26-43,45-47,55-56,58-65H,13-23H2,1-7H3/t26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47+,49+,50+,51+,52-,53+,54-/m1/s1	C54H80O20				cas	90547-93-6;	;kegg	C08927;	;knapsack	C00003503;	;formula	C54H80O20
chebi:8390				Premarrubiin		C[C@@H]1C[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]11CC[C@@]2(COC=C2)O1	C20H28O4	332.435	Premarrubiin	InChI=1S/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3/t13-,14-,15+,17+,18+,19-,20-/m1/s1	OQLCWZJEAYGVQE-TXWGWWACSA-N		chebi:37581		cas	24703-43-3;	;kegg	C09177;	;knapsack	C00003476;	;formula	C20H28O4
chebi:55335				ternatin C5		WTWWJFYJOBVFTF-KTEHMMPASA-O	875.71160	OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C36H42O25/c37-7-18-24(45)27(48)30(51)34(59-18)56-15-1-10(2-16(23(15)44)57-35-31(52)28(49)25(46)19(8-38)60-35)33-17(5-12-13(40)3-11(39)4-14(12)55-33)58-36-32(53)29(50)26(47)20(61-36)9-54-22(43)6-21(41)42/h1-5,18-20,24-32,34-38,45-53H,6-9H2,(H3-,39,40,41,42,44)/p+1/t18-,19-,20-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34-,35-,36-/m1/s1	C36H43O25	2-[3,5-bis(beta-D-glucopyranosyloxy)-4-hydroxyphenyl]-5,7-dihydroxychromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside		chebi:22798		beilstein	8251360;	;kegg	C16303;	;knapsack	C00014808;	;formula	C36H43O25
chebi:86565				4-hydroxy cinnamyl alcohol diacetate		CC(=O)OC\\C=C\\c1ccc(OC(C)=O)cc1	C13H14O4	E-p-coumaryl alcohol diacetate	234.24790	InChI=1S/C13H14O4/c1-10(14)16-9-3-4-12-5-7-13(8-6-12)17-11(2)15/h3-8H,9H2,1-2H3/b4-3+	(2E)-3-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate	JAFORXKRQBIDEE-ONEGZZNKSA-N		chebi:47622		reaxys	5537291;	;formula	C13H14O4
chebi:132573				mono(7-carboxy-2-methyloctyl) phthalate		2-{[(7-carboxy-2-methyloctyl)oxy]carbonyl}benzoic acid	C1(=CC=CC=C1C(=O)OCC(CCCCC(C)C(=O)O)C)C(=O)O	C18H24O6	InChI=1S/C18H24O6/c1-12(7-3-4-8-13(2)16(19)20)11-24-18(23)15-10-6-5-9-14(15)17(21)22/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,19,20)(H,21,22)	336.380	RELGYNUSJXUKGN-UHFFFAOYSA-N	mono(7-COOH-2-methyloctyl) phthalate		chebi:35692	chebi:132610		formula	C18H24O6
chebi:7726				octreotide		1019.24174	InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36+,37+,38-,39?,40+,41+,42+/m1/s1	Longastatin	DEQANNDTNATYII-FLDZURHUSA-N	D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L- threonyl-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L- cysteinamide cyclic (2->7)-disulfide	Octreotide	[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)NC(CO)[C@@H](C)O)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)O	C49H66N10O10S2	octreotidum	octreotide	D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-L-cysteinamide cyclic (2->7)-disulfide	D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-L-cysteinyl-L-threoninol cyclic (2-7)-disulfide	octreotida		chebi:24613		cas	83150-76-9;	;kegg	D00442	C07306;	;formula	C49H66N10O10S2;	;drugbank	DB00104;	;beilstein	7246145;	;patent	EP29579	US4395403;	;pdb	1SOC
chebi:86918				p-Methoxybenzyl alcohol		MSHFRERJPWKJFX-UHFFFAOYSA-N	138.06807956	COC1=CC=C(C=C1)CO	InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3	C8H10O2		chebi:22743		formula	C8H10O2
chebi:63665				7beta-hydroxytaxusin		InChI=1S/C28H40O9/c1-13-20-10-19-11-21(34-15(3)29)14(2)24(27(19,7)8)25(36-17(5)31)26(37-18(6)32)28(20,9)23(33)12-22(13)35-16(4)30/h19-23,25-26,33H,1,10-12H2,2-9H3/t19-,20-,21+,22+,23+,25-,26+,28+/m1/s1	(5alpha,7beta,9alpha,10beta,13alpha)-7-hydroxytaxa-4(20),11-diene-5,9,10,13-tetrayl tetraacetate	520.61180	7beta-hydroxytaxusin	CNURLWAZNDLNMK-CNZAUHOSSA-N	[H][C@@]1(C[C@@]2([H])C[C@]3([H])C(=C)[C@H](C[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)OC(C)=O	C28H40O9		chebi:35681	chebi:47622		formula	C28H40O9
chebi:113134				2-(2,4-dimethoxyphenyl)-N-[1-(2-furanyl)ethylideneamino]-4-quinolinecarboxamide		C24H21N3O4	InChI=1S/C24H21N3O4/c1-15(22-9-6-12-31-22)26-27-24(28)19-14-21(25-20-8-5-4-7-17(19)20)18-11-10-16(29-2)13-23(18)30-3/h4-14H,1-3H3,(H,27,28)	OZFXSCQWJJTUKH-UHFFFAOYSA-N	CC(=NNC(=O)C1=CC(=NC2=CC=CC=C21)C3=C(C=C(C=C3)OC)OC)C4=CC=CO4	415.442				lincs	LSM-24545;	;formula	C24H21N3O4
chebi:89255				S-Methyl butanethioate		118.199	FEMA 3310	S-Methyl thiobutyrate	Butyric acid, thio-, S-methyl ester	C5H10OS	Methane N-thiolbutyrate	1-(methylsulfanyl)butan-1-one	Methyl thiobutanoate	Butanethioic acid, S-methyl ester	Methanethiol N-butyrate	GRLJIIJNZJVMGP-UHFFFAOYSA-N	Methanethiol butyrate	CCCC(=O)SC	Methyl thiobutyrate	InChI=1S/C5H10OS/c1-3-4-5(6)7-2/h3-4H2,1-2H3	Methyl thiolbutyrate	S-Methyl thiobutanoate				cas	2432-51-1;	;hmdb	HMDB31191;	;pmid	17314143;	;formula	C5H10OS
chebi:9328				sulfadiazine		sulfapyrimidine	C10H10N4O2S	Sulfadiazine	4-amino-N-2-pyrimidinylbenzenesulfonamide	sulfadiazinum	250.27700	SEEPANYCNGTZFQ-UHFFFAOYSA-N	N(1)-2-pyrimidylsulfanilamide	sulphadiazine	sulfadiazin	sulfadiazine	InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)	N(1)-2-pyrimidinylsulfanilamide	sulfadiazina	4-amino-N-(pyrimidin-2-yl)benzenesulfonamide	2-sulfanilylaminopyrimidine	2-sulfanilamidopyrimidine	Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1		chebi:87228	chebi:35358		wikipedia	Sulfadiazine;	;lincs	LSM-5457;	;kegg	C07658	D00587;	;formula	C10H10N4O2S;	;beilstein	235192;	;patent	US2407966	GB557055	US2410793;	;reaxys	235192;	;cas	68-35-9;	;hmdb	HMDB14503;	;gmelin	219136;	;drugbank	DB00359;	;pmid	23396336	11431418	23411170	15907564	23707894	23270807	12811231	20244050	8429812	23245764	23206954	18706672	23704574	7378112	23411088	23322489	13037579
chebi:124679				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		ZUOFRGRNPVMREM-BVFVYWQFSA-N	C29H36F3N5O5S	623.689	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	InChI=1S/C29H36F3N5O5S/c1-19-13-37(20(2)17-38)28(39)12-22-11-24(34-43(40,41)27-16-36(4)18-33-27)9-10-25(22)42-26(19)15-35(3)14-21-5-7-23(8-6-21)29(30,31)32/h5-11,16,18-20,26,34,38H,12-15,17H2,1-4H3/t19-,20+,26-/m1/s1		chebi:35358		lincs	LSM-36121;	;formula	C29H36F3N5O5S
chebi:99689				(2R,3R,3aS,9bS)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid		434.460	InChI=1S/C25H23FN2O4/c26-20-9-5-4-8-16(20)12-28-22-18(19(14-29)23(28)25(31)32)13-27-21(22)11-10-17(24(27)30)15-6-2-1-3-7-15/h1-11,18-19,22-23,29H,12-14H2,(H,31,32)/t18-,19-,22+,23-/m1/s1	CTVHZJUSZJAUDM-PJIZGREPSA-N	C1[C@@H]2[C@H]([C@@H](N([C@@H]2C3=CC=C(C(=O)N31)C4=CC=CC=C4)CC5=CC=CC=C5F)C(=O)O)CO	C25H23FN2O4				lincs	LSM-11068;	;formula	C25H23FN2O4
chebi:79888				1-Dehydro-9-fluoro-11-oxotestololactone		C19H21FO4	YIGCZRBQSHBYRL-ZENYQMPMSA-N	C[C@]12CC(=O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC(=O)O2	332.36600	InChI=1S/C19H21FO4/c1-17-8-7-12(21)9-11(17)3-4-14-13-5-6-16(23)24-18(13,2)10-15(22)19(14,17)20/h7-9,13-14H,3-6,10H2,1-2H3/t13-,14-,17-,18-,19-/m0/s1				kegg	C15387;	;formula	C19H21FO4
chebi:15822		chebi:4863	chebi:23962	chebi:14218		17alpha-estradiol 3-glucosiduronic acid		Estradiol-17alpha 3-D-glucuronoside	C24H32O8	MUOHJTRCBBDUOW-FNUZHIFDSA-N	[H][C@]12CC[C@]3(C)[C@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21	17alpha-hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid	448.50610	InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1	17alpha-estradiol 3-glucuronide		chebi:26763		kegg	C04300;	;formula	C24H32O8
chebi:133321				acetoprole		C13H10Cl2F3N3O2S	1-[5-amino-1-(2,6-dichloro-alpha,alpha,alpha-trifluoro-p-tolyl)-4-(methylsulfinyl)pyrazol-3-yl]ethanone	400.205	C=1C(=C(C(=CC1C(F)(F)F)Cl)N2N=C(C(=O)C)C(=C2N)S(=O)C)Cl	1-{5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(methylsulfinyl)-1H-pyrazol-3-yl}ethanone	1-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(methylsulfinyl)-1H-pyrazol-3-yl]ethanone	GDZNYEZGJAFIKA-UHFFFAOYSA-N	InChI=1S/C13H10Cl2F3N3O2S/c1-5(22)9-11(24(2)23)12(19)21(20-9)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,19H2,1-2H3	acetoprole		chebi:23697	chebi:76224		cas	209861-58-5;	;pesticides	acetoprole;	;reaxys	15730946;	;formula	C13H10Cl2F3N3O2S
chebi:100924				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C28H34N2O7	InChI=1S/C28H34N2O7/c1-34-23-5-3-2-4-18(23)15-29-26(32)14-20-13-22-21-12-19(30-28(33)17-8-10-35-11-9-17)6-7-24(21)37-27(22)25(16-31)36-20/h2-7,12,17,20,22,25,27,31H,8-11,13-16H2,1H3,(H,29,32)(H,30,33)/t20-,22-,25-,27+/m1/s1	COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	510.580	FSAONXZLMNAVLZ-GKYRZQBGSA-N				lincs	LSM-12297;	;formula	C28H34N2O7
chebi:52668				1,4-dihydroxy-2-naphthoyl-CoA		PYTINLGPKDJURZ-HSJNEKGZSA-N	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(1,4-dihydroxy-2-naphthoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	1,4-Dihydroxy-2-naphthoyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)c2ccccc2c1O	C32H42N7O19P3S	953.69800	InChI=1S/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t20-,24-,25-,26+,30-/m1/s1	DHNA-CoA	1,4-dihydroxy-2-naphthoyl-coenzyme A		chebi:17984		kegg	C15547;	;pmid	20643650	19321747;	;formula	C32H42N7O19P3S
chebi:118076				2-[(2S,3R,6S)-3-[[(4-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide		JFCILRCMDYZKAM-GUDVDZBRSA-N	InChI=1S/C21H29FN4O4/c22-15-3-5-16(6-4-15)24-21(29)25-18-8-7-17(30-19(18)14-27)13-20(28)23-9-12-26-10-1-2-11-26/h3-8,17-19,27H,1-2,9-14H2,(H,23,28)(H2,24,25,29)/t17-,18-,19-/m1/s1	C1CCN(C1)CCNC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)NC3=CC=C(C=C3)F	C21H29FN4O4	420.479				lincs	LSM-29525;	;formula	C21H29FN4O4
chebi:95508				2-cyclopropyl-N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		DPWYORMJDFEMPA-CUVVAGTFSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)CC4CC4)[C@@H](C)CO	InChI=1S/C29H35N3O5/c1-19-16-32(20(2)18-33)29(35)25-13-23(8-5-21-9-11-24(36-4)12-10-21)15-30-28(25)37-26(19)17-31(3)27(34)14-22-6-7-22/h9-13,15,19-20,22,26,33H,6-7,14,16-18H2,1-4H3/t19-,20-,26+/m0/s1	505.606	C29H35N3O5		chebi:51683		lincs	LSM-6887;	;formula	C29H35N3O5
chebi:81867				Methoxymalonyl-[acp]		CO[C@H](C(O)=O)C(=O)S[*]	Methoxymalonyl-ACP	C4H5O4S	149.14500	(2R)-Methoxymalonyl-[acp]				kegg	C18616;	;formula	C4H5O4S
chebi:128614				1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		QYOWCAGNJDGPGP-MKVNITDJSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC=NC=C5)[C@@H](C)CO	InChI=1S/C34H39N5O4/c1-23-19-39(24(2)22-40)33(41)18-27-17-28(36-34(42)37-30-10-6-8-26-7-4-5-9-29(26)30)11-12-31(27)43-32(23)21-38(3)20-25-13-15-35-16-14-25/h4-17,23-24,32,40H,18-22H2,1-3H3,(H2,36,37,42)/t23-,24+,32-/m1/s1	C34H39N5O4	581.706				lincs	LSM-40168;	;formula	C34H39N5O4
chebi:91477				7-[3-iodoprop-2-enyl(propyl)amino]-5,6,7,8-tetrahydronaphthalen-2-ol		371.257	RTMIJLQPWFKAFE-UHFFFAOYSA-N	C16H22INO	InChI=1S/C16H22INO/c1-2-9-18(10-3-8-17)15-6-4-13-5-7-16(19)12-14(13)11-15/h3,5,7-8,12,15,19H,2,4,6,9-11H2,1H3	CCCN(CC=CI)C1CCC2=C(C1)C=C(C=C2)O				lincs	LSM-1239;	;formula	C16H22INO
chebi:131011				(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC(=CC=C3)F)[C@@H](C)CO	InChI=1S/C27H35FN4O3/c1-19-15-32(20(2)18-33)27(34)24-13-21(9-7-11-30(3)4)14-29-26(24)35-25(19)17-31(5)16-22-8-6-10-23(28)12-22/h6,8,10,12-14,19-20,25,33H,11,15-18H2,1-5H3/t19-,20+,25+/m1/s1	482.591	C27H35FN4O3	UOHQMYXKCBJNRU-RNHFSVANSA-N				lincs	LSM-42559;	;formula	C27H35FN4O3
chebi:97760				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide		472.456	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC(F)(F)F	InChI=1S/C22H27F3N2O6/c23-22(24,25)11-26-19(29)9-14-8-16-15-7-13(27-21(30)12-3-5-31-6-4-12)1-2-17(15)33-20(16)18(10-28)32-14/h1-2,7,12,14,16,18,20,28H,3-6,8-11H2,(H,26,29)(H,27,30)/t14-,16-,18-,20+/m1/s1	QSBPACLFOOFXHF-ODZKNYGOSA-N	C22H27F3N2O6				lincs	LSM-9139;	;formula	C22H27F3N2O6
chebi:60349				(S)-profenamine		(S)-ethopropazine	CCN(CC)[C@@H](C)CN1c2ccccc2Sc2ccccc12	CDOZDBSBBXSXLB-HNNXBMFYSA-N	(2S)-N,N-diethyl-1-(10H-phenothiazin-10-yl)propan-2-amine	InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3/t15-/m0/s1	C19H24N2S	312.47200	(alphaS)-N,N-diethyl-alpha-methyl-10H-phenothiazine		chebi:313639		formula	C19H24N2S
chebi:113319				2-fluoro-N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3F)[C@@H](C)CO	InChI=1S/C22H32FN5O5S/c1-16-12-27(17(2)14-29)22(30)9-6-10-28-18(11-24-25-28)15-33-20(16)13-26(3)34(31,32)21-8-5-4-7-19(21)23/h4-5,7-8,11,16-17,20,29H,6,9-10,12-15H2,1-3H3/t16-,17+,20-/m1/s1	MFABSAUNVKQXNQ-FUHIMQAGSA-N	C22H32FN5O5S	497.585		chebi:24995		lincs	LSM-24730;	;formula	C22H32FN5O5S
chebi:28549		chebi:1607	chebi:20136		3-(indol-3-yl)-2-oxobutyric acid		InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)	3-(1H-indol-3-yl)-2-oxobutanoic acid	3-Methylindolepyruvate	CC(C(=O)C(O)=O)c1c[nH]c2ccccc12	C12H11NO3	VSANSNPZLCXLRK-UHFFFAOYSA-N	217.22068		chebi:35910	chebi:24810		beilstein	477498;	;kegg	C05644;	;formula	C12H11NO3
chebi:123234				6-amino-5-(methylamino)-1-(phenylmethyl)pyrimidine-2,4-dione		HMRFBSJXLDMJAC-UHFFFAOYSA-N	C12H14N4O2	246.266	InChI=1S/C12H14N4O2/c1-14-9-10(13)16(12(18)15-11(9)17)7-8-5-3-2-4-6-8/h2-6,14H,7,13H2,1H3,(H,15,17,18)	CNC1=C(N(C(=O)NC1=O)CC2=CC=CC=C2)N				lincs	LSM-34676;	;formula	C12H14N4O2
chebi:34157				14,15-EET		(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid	14,15-epoxy-5Z,8Z,11Z-icosatrienoic acid	(+/-)14,15-EpETrE	all-cis-14,15-epoxyeicosa-5,8,11-trienoic acid	C20H32O3	14(15)-EpETrE-EA	(5Z,8Z,11Z)-14,15-Epoxyicosa-5.8.11-trienoic acid	(5Z,8Z,11Z)-14,15-Epoxyeicosa-5.8.11-trienoic acid	320.46630	InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-	14,15-epoxy-5Z,8Z,11Z-eicosatrienoic acid	CCCCCC1OC1C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O	JBSCUHKPLGKXKH-ILYOTBPNSA-N		chebi:64007		kegg	C14771;	;hmdb	HMDB04264;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03080005;	;reaxys	4703440;	;pmid	19653681
chebi:4711				Doxepin Hydrochloride		Doxepin Hydrochloride	Sinequan	C19H21NO.HCl				cas	1229-29-4;	;kegg	D00814;	;formula	C19H21NO.HCl
chebi:99712				(3S,6aS,8R,10aS)-N-(3-chlorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C26H32ClN3O5	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)NC4=CC(=CC=C4)Cl)O	InChI=1S/C26H32ClN3O5/c1-17(18-6-3-2-4-7-18)28-25(32)13-22-10-11-23-24(35-22)16-34-15-21(31)14-30(23)26(33)29-20-9-5-8-19(27)12-20/h2-9,12,17,21-24,31H,10-11,13-16H2,1H3,(H,28,32)(H,29,33)/t17-,21-,22+,23-,24+/m0/s1	502.003	QYSMODXJNCJWNA-KAVIJBJXSA-N				lincs	LSM-11091;	;formula	C26H32ClN3O5
chebi:46958				vanillylamine		4-(aminomethyl)-2-methoxyphenol	153.17848	C8H11NO2	WRPWWVNUCXQDQV-UHFFFAOYSA-N	COc1cc(CN)ccc1O	InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3	4-hydroxy-3-methoxybenzylamine				cas	1196-92-5;	;beilstein	1618874;	;kegg	C16666;	;formula	C8H11NO2
chebi:105				(-)-Nissolin		InChI=1S/C16H14O5/c1-19-16-12(18)5-4-9-11-7-20-13-6-8(17)2-3-10(13)14(11)21-15(9)16/h2-6,11,14,17-18H,7H2,1H3/t11-,14-/m0/s1	FPRVFTCYJRERLF-FZMZJTMJSA-N	C16H14O5	286.280	(-)-Nissolin	COc1c2O[C@@H]3[C@@H](COc4cc(O)ccc34)c2ccc1O		chebi:26377		cas	73340-42-8;	;kegg	C10508;	;knapsack	C00002552;	;formula	C16H14O5
chebi:49091				alpha-D-tagatopyranose		alpha-D-tagatopyranose	180.15588	C6H12O6	OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O	LKDRXBCSQODPBY-VANKVMQKSA-N	InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1		chebi:4249		beilstein	1617527;	;reaxys	1617527;	;formula	C6H12O6
chebi:64271				tunicamycin D1		(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(heptadec-2-enamido)-beta-D-galactopyranos-6-yl]uridine	(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]heptadec-2-enamide	InChI=1S/C40H66N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(48)42-29-33(53)30(50)24(57-39(29)60-38-28(41-22(2)46)32(52)31(51)25(21-45)58-38)20-23(47)36-34(54)35(55)37(59-36)44-19-18-27(49)43-40(44)56/h16-19,23-25,28-39,45,47,50-55H,3-15,20-21H2,1-2H3,(H,41,46)(H,42,48)(H,43,49,56)/b17-16+/t23-,24-,25-,28-,29-,30+,31-,32-,33-,34+,35-,36-,37-,38-,39+/m1/s1	C40H66N4O16	DYGXSHBNTGWENQ-YTXMDVFISA-N	858.96920	[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O		chebi:33838		pmid	7061468;	;formula	C40H66N4O16
chebi:110006				N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide		JHVMXPAASGDEJW-KHCICDEESA-N	C26H36N4O5S	516.655	InChI=1S/C26H36N4O5S/c1-18-14-30(19(2)16-31)36(33,34)25-10-9-21(22-12-27-17-28-13-22)11-23(25)35-24(18)15-29(3)26(32)20-7-5-4-6-8-20/h9-13,17-20,24,31H,4-8,14-16H2,1-3H3/t18-,19-,24-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)C4CCCCC4)[C@H](C)CO				lincs	LSM-21433;	;formula	C26H36N4O5S
chebi:98827				(3S,6aR,8R,10aR)-3-hydroxy-8-[2-[2-(1-methyl-4-imidazolyl)ethylamino]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		539.548	TWGHTEGHSVIJBR-CBPXPLCBSA-N	InChI=1S/C25H32F3N5O5/c1-32-11-18(30-15-32)8-9-29-23(35)10-20-6-7-21-22(38-20)14-37-13-19(34)12-33(21)24(36)31-17-4-2-16(3-5-17)25(26,27)28/h2-5,11,15,19-22,34H,6-10,12-14H2,1H3,(H,29,35)(H,31,36)/t19-,20+,21+,22-/m0/s1	C25H32F3N5O5	CN1C=C(N=C1)CCNC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3C(=O)NC4=CC=C(C=C4)C(F)(F)F)O				lincs	LSM-10206;	;formula	C25H32F3N5O5
chebi:31576				ethyl piperidinoacetylaminobenzoate		Ethyl piperidinoacetylaminobenzoate	C16H22N2O3		chebi:36054		cas	41653-21-8;	;kegg	D01519;	;formula	C16H22N2O3
chebi:60479				lysophosphatidylcholine		monoacylglycero-3-phosphocholine	lysophosphatidylcholines		chebi:36313		formula	
chebi:117594				(8S,9R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		ATJIIPBEGAKQFE-JKSBSHDWSA-N	C23H33Cl2N5O3	498.447	InChI=1S/C23H33Cl2N5O3/c1-16-10-30(17(2)14-31)23(32)5-4-8-29-12-19(26-27-29)15-33-22(16)13-28(3)11-18-6-7-20(24)21(25)9-18/h6-7,9,12,16-17,22,31H,4-5,8,10-11,13-15H2,1-3H3/t16-,17+,22-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-29043;	;formula	C23H33Cl2N5O3
chebi:108261				7-[2-(1,3-benzothiazol-2-ylthio)ethyl]-1,3-dimethyl-8-(3-methyl-1-piperidinyl)purine-2,6-dione		470.614	MFEWOASOCGWVJY-UHFFFAOYSA-N	InChI=1S/C22H26N6O2S2/c1-14-7-6-10-27(13-14)20-24-18-17(19(29)26(3)22(30)25(18)2)28(20)11-12-31-21-23-15-8-4-5-9-16(15)32-21/h4-5,8-9,14H,6-7,10-13H2,1-3H3	CC1CCCN(C1)C2=NC3=C(N2CCSC4=NC5=CC=CC=C5S4)C(=O)N(C(=O)N3C)C	C22H26N6O2S2				lincs	LSM-19638;	;formula	C22H26N6O2S2
chebi:130871				1-[(1S)-2-[cyclopentyl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-cyclopropylethanone		InChI=1S/C27H35N3O4/c1-28-21-12-19(34-2)9-10-20(21)24-25(28)22(13-31)30(26(33)18-5-3-4-6-18)16-27(24)14-29(15-27)23(32)11-17-7-8-17/h9-10,12,17-18,22,31H,3-8,11,13-16H2,1-2H3/t22-/m1/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)CC5CC5)C(=O)C6CCCC6)CO	C27H35N3O4	465.586	BNKASBYUNURLAO-JOCHJYFZSA-N				lincs	LSM-42420;	;formula	C27H35N3O4
chebi:48509				triflic anhydride		WJKHJLXJJJATHN-UHFFFAOYSA-N	trifluoromethanesulfonic anhydride	FC(S(OS(C(F)(F)F)(=O)=O)(=O)=O)(F)F	InChI=1S/C2F6O5S2/c3-1(4,5)14(9,10)13-15(11,12)2(6,7)8	1,1,1-trifluoromethanesulfonic acid 1,1'-anhydride	282.141	C2F6O5S2				cas	358-23-6;	;beilstein	1813600;	;formula	C2F6O5S2
chebi:70526				(20S)-5-Stigmastene-3beta,7alpha,16beta,20-tetrol		C29H50O4	InChI=1S/C29H50O4/c1-7-18(17(2)3)8-13-29(6,33)26-24(32)16-22-25-21(10-12-28(22,26)5)27(4)11-9-20(30)14-19(27)15-23(25)31/h15,17-18,20-26,30-33H,7-14,16H2,1-6H3/t18-,20+,21+,22+,23-,24+,25-,26+,27+,28+,29+/m1/s1	[H][C@]12CC[C@@]3(C)[C@@]([H])(C[C@H](O)[C@]3([H])[C@@](C)(O)CC[C@@H](CC)C(C)C)[C@]1([H])[C@H](O)C=C1C[C@@H](O)CC[C@]21C	462.70490	QQIRXWCVWAZWTD-WSLQZDJSSA-N				pmid	20961091;	;formula	C29H50O4
chebi:28343		chebi:19951	chebi:1616		3-O-alpha-mycarosylerythronolide B		(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione	Antibiotic A-31438	546.69060	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C	3-O-alpha-L-mycarosylerythronolide B	3-O-Mycarosylerythronolide B	4-(4,5-dihydroxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione	InChI=1S/C28H50O10/c1-10-19-14(3)22(30)15(4)21(29)13(2)11-27(8,34)24(31)16(5)23(17(6)26(33)37-19)38-20-12-28(9,35)25(32)18(7)36-20/h13-20,22-25,30-32,34-35H,10-12H2,1-9H3/t13-,14+,15+,16+,17-,18+,19-,20+,22+,23+,24-,25+,27-,28-/m1/s1	WWWXDCNRNMZGEN-UPOWUTDQSA-N	C28H50O10		chebi:23955		cas	34698-88-9;	;kegg	C06630;	;formula	C28H50O10
chebi:110662				1-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4	DZGZFXRKNSZUSK-OVMXQCPESA-N	InChI=1S/C33H43N5O4/c1-22(2)35-33(40)36-27-14-15-30-28(17-27)32(39)37(5)20-31(41-6)23(3)18-38(24(4)21-42-30)19-25-10-12-26(13-11-25)29-9-7-8-16-34-29/h7-17,22-24,31H,18-21H2,1-6H3,(H2,35,36,40)/t23-,24-,31-/m1/s1	C33H43N5O4	573.727		chebi:24995		lincs	LSM-22107;	;formula	C33H43N5O4
chebi:127287				1-[(1S)-1'-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		SBRYGAAXAGMYJH-OAQYLSRUSA-N	CC(=O)N1CC2(CN(C2)CC3=CC=CC=C3Cl)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC	C24H26ClN3O3	439.935	InChI=1S/C24H26ClN3O3/c1-15(30)28-14-24(12-27(13-24)10-16-5-3-4-6-19(16)25)22-18-8-7-17(31-2)9-20(18)26-23(22)21(28)11-29/h3-9,21,26,29H,10-14H2,1-2H3/t21-/m1/s1				lincs	LSM-38847;	;formula	C24H26ClN3O3
chebi:95553				LSM-6932		CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)CC3=CC=CC(=C3)C(=O)O)C)[C@@H](C)CO	FNIHZEFWPVWWQI-STSQHVNTSA-N	467.558	C26H33N3O5	InChI=1S/C26H33N3O5/c1-5-7-19-11-22-24(27-12-19)34-23(17(2)13-29(25(22)31)18(3)16-30)15-28(4)14-20-8-6-9-21(10-20)26(32)33/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,32,33)/t17-,18+,23+/m1/s1		chebi:22723		lincs	LSM-6932;	;formula	C26H33N3O5
chebi:57806				UDP-N-acetyl-D-galactosamine 4,6-bissulfate(4-)		C17H23N3O23P2S2	LPADIYKTUSHKJJ-RXKPRGQLSA-J	763.44800	InChI=1S/C17H27N3O23P2S2/c1-6(21)18-10-12(24)14(42-47(34,35)36)8(5-38-46(31,32)33)40-16(10)41-45(29,30)43-44(27,28)37-4-7-11(23)13(25)15(39-7)20-3-2-9(22)19-17(20)26/h2-3,7-8,10-16,23-25H,4-5H2,1H3,(H,18,21)(H,27,28)(H,29,30)(H,19,22,26)(H,31,32,33)(H,34,35,36)/p-4/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1	UDP-N-acetyl-D-galactosamine 4,6-bissulfate tetraanion	CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](COS([O-])(=O)=O)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	uridine 5'-[3-(2-acetamido-2-deoxy-4,6-di-O-sulfonato-D-galactopyranosyl) diphosphate]		chebi:58958		formula	C17H23N3O23P2S2
chebi:75991				trametinib dimethyl sulfoxide		GSK1120212B	OQUFJVRYDFIQBW-UHFFFAOYSA-N	CS(C)=O.CC(=O)Nc1cccc(c1)-n1c2c(C)c(=O)n(C)c(Nc3ccc(I)cc3F)c2c(=O)n(C2CC2)c1=O	GSK1120212	Trametinib DMSO	InChI=1S/C26H23FIN5O4.C2H6OS/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34;1-4(2)3/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34);1-2H3	C26H23FIN5O4.C2H6OS	Mekinist	C28H29FIN5O5S	N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl}phenyl)acetamide--(methylsulfinyl)methane (1/1)	693.52800	JTP 74057				wikipedia	Trametinib;	;kegg	D10176;	;formula	C26H23FIN5O4.C2H6OS	C28H29FIN5O5S;	;drugbank	DB08911;	;cas	1187431-43-1;	;patent	WO2005121142;	;pmid	23432625	21245089	22169769	24025354	23848983	23248257	24030134	22389471	22507781;	;reaxys	12497280
chebi:99342				(3S,6aR,8R,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		InChI=1S/C26H32FN3O6/c1-34-23-5-3-2-4-17(23)13-28-25(32)12-21-10-11-22-24(36-21)16-35-15-20(31)14-30(22)26(33)29-19-8-6-18(27)7-9-19/h2-9,20-22,24,31H,10-16H2,1H3,(H,28,32)(H,29,33)/t20-,21+,22+,24-/m0/s1	501.548	ADXBMBRYFBFALA-NXYDZRKXSA-N	C26H32FN3O6	COC1=CC=CC=C1CNC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3C(=O)NC4=CC=C(C=C4)F)O				lincs	LSM-10721;	;formula	C26H32FN3O6
chebi:99343				(2S,3R,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		282.313	WYIJFLWERXFFKQ-IXDOHACOSA-N	C17H15FN2O	InChI=1S/C17H15FN2O/c18-14-3-1-2-13(8-14)11-4-6-12(7-5-11)17-15(9-19)20-16(17)10-21/h1-8,15-17,20-21H,10H2/t15-,16+,17-/m1/s1	C1=CC(=CC(=C1)F)C2=CC=C(C=C2)[C@H]3[C@@H](N[C@@H]3C#N)CO				lincs	LSM-10722;	;formula	C17H15FN2O
chebi:81453				gamma-L-Glutamyl-4-aminobutyryl-[acp]		247.29100	gamma-L-Glutamyl-4-aminobutyryl-ACP	gamma-L-Glutamyl-4-aminobutyryl-[acyl carrier protein]	C9H15N2O4S	N[C@@H](CCC(=O)NCCCC(=O)S[*])C(O)=O				kegg	C18008;	;formula	C9H15N2O4S
chebi:1410				3,5-Dioxo acid		3,5-Dioxo acid	OC(=O)C([*])C(=O)C([*])C([*])=O	C5H3O4R3	127.075				kegg	C02118;	;formula	C5H3O4R3
chebi:132257				(2S,3R)-glycosmisic acid		ent-spicatolignan B	(+)-dehydrodiconiferyl acid	InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+/t14-,19+/m0/s1	C20H20O7	FHYQIQMSODIFCP-ZMOFONSMSA-N	(+)-DCA C	372.369	C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O	(2E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid	ent-glycosmisic acid		chebi:79020	chebi:91209		reaxys	7663833;	;pmid	26362985;	;formula	C20H20O7;	;metacyc	CPD-18963
chebi:84788				trans,trans-2,4-hexadienoyl-CoA(4-)		OUDBPEVXTMAWSG-VUJIAKIYSA-J	(E,E)-2,4-hexadienoyl-CoA(4-)	C27H38N7O17P3S	857.61600	InChI=1S/C27H42N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h4-7,14-16,20-22,26,37-38H,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/b5-4+,7-6+/t16-,20-,21-,22+,26-/m1/s1	2trans,4trans-hexadienoyl-CoA(4-)	(2E,4E)-hexadienoyl-CoA	C\\C=C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:90546	chebi:58342		formula	C27H38N7O17P3S
chebi:53038				pentadecaprenyl diphosphate		1199.73040	LVNQDRCBLMBUSX-UHFFFAOYSA-N	[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C	InChI=1S/C75H124O7P2/c1-61(2)31-17-32-62(3)33-18-34-63(4)35-19-36-64(5)37-20-38-65(6)39-21-40-66(7)41-22-42-67(8)43-23-44-68(9)45-24-46-69(10)47-25-48-70(11)49-26-50-71(12)51-27-52-72(13)53-28-54-73(14)55-29-56-74(15)57-30-58-75(16)59-60-81-84(79,80)82-83(76,77)78/h31,33,35,37,39,41,43,45,47,49,51,53,55,57,59H,17-30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60H2,1-16H3,(H,79,80)(H2,76,77,78)	3,7,11,15,19,23,27,31,35,39,43,47,51,55,59-pentadecamethylhexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58-pentadecaen-1-yl trihydrogen diphosphate	C75H124O7P2		chebi:37531		formula	C75H124O7P2
chebi:94568				N-methyl-2-[[3-[2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]thio]benzamide		CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)C=CC4=CC=CC=N4	InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)	386.471	C22H18N4OS	RITAVMQDGBJQJZ-UHFFFAOYSA-N		chebi:35683		lincs	LSM-5438;	;formula	C22H18N4OS
chebi:34183				17beta-Hydroxy-7alpha-methylandrost-4-en-3-one		17beta-Hydroxy-7alpha-methylandrost-4-en-3-one	302.452	InChI=1S/C20H30O2/c1-12-10-13-11-14(21)6-8-19(13,2)16-7-9-20(3)15(18(12)16)4-5-17(20)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16+,17+,18+,19+,20+/m1/s1	C20H30O2	HZWZHWTZLZZBFF-UQYBFTDGSA-N	7alpha-Methyltestosterone	C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12				cas	7642-58-2;	;kegg	C14588;	;formula	C20H30O2
chebi:122588				1-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea		PGRNYZHGQKBFKV-OJLQRUNKSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	C26H33FN4O5	InChI=1S/C26H33FN4O5/c1-16-13-31(18(3)32)17(2)15-36-23-11-10-19(12-20(23)25(33)30(4)14-24(16)35-5)28-26(34)29-22-9-7-6-8-21(22)27/h6-12,16-17,24H,13-15H2,1-5H3,(H2,28,29,34)/t16-,17-,24+/m1/s1	500.563		chebi:24995		lincs	LSM-34031;	;formula	C26H33FN4O5
chebi:36507				D-galactosyl-N-acetyl-D-glucosaminyl-D-galactosyl-D-glucosylceramide		D-galactosyl-N-acetyl-D-glucosaminyl-D-galactosyl-D-glucosylceramides		chebi:23075		formula	
chebi:59630				acetophenone-mycothiol conjugate		1-O-(2-{[N-acetyl-S-(2-oxo-2-phenylethyl)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol	604.62400	CC(=O)N[C@@H](CSCC(=O)c1ccccc1)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	InChI=1S/C25H36N2O13S/c1-10(29)26-12(8-41-9-13(30)11-5-3-2-4-6-11)24(38)27-15-17(32)16(31)14(7-28)39-25(15)40-23-21(36)19(34)18(33)20(35)22(23)37/h2-6,12,14-23,25,28,31-37H,7-9H2,1H3,(H,26,29)(H,27,38)/t12-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,25+/m0/s1	DCKKWVXFNSLGPY-QSMJRBHPSA-N	C25H36N2O13S	(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-{[N-acetyl-S-(2-oxo-2-phenylethyl)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranoside		chebi:59633		pmid	18772286;	;formula	C25H36N2O13S
chebi:16496		chebi:57793	chebi:12179	chebi:20221	chebi:20667	chebi:1697		5beta-cholestane-3alpha,7alpha,12alpha-triol		C27H48O3	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestane	InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane	3alpha,7alpha,12alpha-Trihydroxycoprostane	5beta-Cholestane-3alpha,7alpha,12alpha-triol	5beta-cholestane-3alpha,7alpha,12alpha-triol	420.66822	RIVQQZVHIVNQFH-XJZYBRFWSA-N	3alpha,7alpha,12alpha-trihydroxycoprostane		chebi:36835		cas	547-96-6;	;kegg	C05454;	;formula	C27H48O3;	;lipid_maps_instance	LMST04030035
chebi:69404		chebi:64472		pestalamide A		4-[(6-benzyl-3-hydroxy-6H-furo[2,3-b]pyrrol-4-yl)oxy]-2-methyl-4-oxobutyric acid	C1=CC=CC(CC2=CC(C(=CO2)C(=O)NC(C[C@@H](C(O)=O)C)=O)=O)=C1	tensidol B	(2S)-4-{[(6-benzyl-4-oxo-4H-pyran-3-yl)carbonyl]amino}-2-methyl-4-oxobutanoic acid	C18H17NO6	InChI=1S/C18H17NO6/c1-11(18(23)24)7-16(21)19-17(22)14-10-25-13(9-15(14)20)8-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,23,24)(H,19,21,22)/t11-/m0/s1	343.331	JBQPQUZBAGHRDN-NSHDSACASA-N		chebi:35356	chebi:131906	chebi:25384		pmid	21854017	17080684	20461106;	;formula	C18H17NO6;	;reaxys	19412737
chebi:89713				1-Dodecene		C12H24	CRSBERNSMYQZNG-UHFFFAOYSA-N	InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,1,4-12H2,2H3	dodecene	C=CCCCCCCCCCC	dodec-1-ene	168.319				hmdb	HMDB59874;	;pmid	21638458	22340537	22746250	23274152	22291900	24421258	18845334	23023783	23194584	19425604	21630444	19127989	21217603	19788223	19385593;	;formula	C12H24
chebi:24983				ketoxime		O\\N=C(\\[*])[*]	43.02470	CHNOR2	ketoximes	ketoxime		chebi:25750		formula	CHNOR2
chebi:110127				1-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-cyclopentyl-1-methylurea		InChI=1S/C21H32BrN3O5S/c1-14-11-25(15(2)13-26)31(28,29)20-9-8-16(22)10-18(20)30-19(14)12-24(3)21(27)23-17-6-4-5-7-17/h8-10,14-15,17,19,26H,4-7,11-13H2,1-3H3,(H,23,27)/t14-,15-,19-/m1/s1	SZIKTFJCEPOTBZ-SPYBWZPUSA-N	518.466	C21H32BrN3O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)NC3CCCC3)[C@H](C)CO		chebi:35618		lincs	LSM-21554;	;formula	C21H32BrN3O5S
chebi:124489				(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	InChI=1S/C26H35Cl2N3O3/c1-17-13-31(18(2)16-32)26(33)12-20-11-21(29(3)4)7-9-24(20)34-25(17)15-30(5)14-19-6-8-22(27)23(28)10-19/h6-11,17-18,25,32H,12-16H2,1-5H3/t17-,18-,25-/m1/s1	HRJWZMGFKMCORO-QJMRKGMQSA-N	C26H35Cl2N3O3	508.481		chebi:23697		lincs	LSM-35931;	;formula	C26H35Cl2N3O3
chebi:16925		chebi:2230	chebi:12229	chebi:19551	chebi:12116	chebi:20751	chebi:1075		6-phospho-5-dehydro-2-deoxy-D-gluconic acid		C6H11O9P	258.11990	InChI=1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/t3-,6+/m1/s1	OLUPOJQIFXQXIT-CVYQJGLWSA-N	5-Dehydro-2-deoxy-D-gluconate 6-phosphate	O[C@H](CC(O)=O)[C@H](O)C(=O)COP(O)(O)=O	2-deoxy-6-O-phosphono-D-threo-hex-5-ulosonic acid	6-phospho-5-dehydro-2-deoxy-D-gluconate	6-Phospho-5-dehydro-2-deoxy-D-gluconate	5-dehydro-2-deoxy-D-gluconate 6-phosphate				kegg	C04456;	;formula	C6H11O9P
chebi:103865				1-(4-bromophenyl)-3-(4-tert-butylphenyl)-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-4-ium		CC(C)(C)C1=CC=C(C=C1)C2=CN(C3=[N+]2CCCS3)C4=CC=C(C=C4)Br	InChI=1S/C22H24BrN2S/c1-22(2,3)17-7-5-16(6-8-17)20-15-25(19-11-9-18(23)10-12-19)21-24(20)13-4-14-26-21/h5-12,15H,4,13-14H2,1-3H3/q+1	C22H24BrN2S	YBXZOFGBMWVTIK-UHFFFAOYSA-N	428.410				lincs	LSM-15218;	;formula	C22H24BrN2S
chebi:37049				(S)-3-hydroxyhexanoic acid		InChI=1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1	132.15768	CCC[C@H](O)CC(O)=O	(3S)-3-hydroxyhexanoic acid	C6H12O3	HPMGFDVTYHWBAG-YFKPBYRVSA-N		chebi:37035		beilstein	172180;	;formula	C6H12O3
chebi:77179				4-O-methylrhodomycin D		4-O-methylrhodomycinone D	7-O-daunosaminyl-4-O-methyl-epsilon-rhodomycinone	CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC	methyl (1R,2R,4S)-4-[(3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy]-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate	KPBSBYSJFXROOJ-FUXNZPHBSA-N	InChI=1S/C29H33NO11/c1-5-29(37)10-15(41-16-9-13(30)23(31)11(2)40-16)18-19(22(29)28(36)39-4)27(35)20-21(26(18)34)25(33)17-12(24(20)32)7-6-8-14(17)38-3/h6-8,11,13,15-16,22-23,31,34-35,37H,5,9-10,30H2,1-4H3/t11-,13-,15-,16-,22-,23+,29+/m0/s1	571.57240	C29H33NO11		chebi:51285	chebi:35618	chebi:25248		reaxys	6949593;	;formula	C29H33NO11;	;metacyc	CPD-15783
chebi:80478				Cyanidin 3-glucoside 5-caffeoylglucoside		OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C36H36O19/c37-12-25-28(44)30(46)32(48)36(54-25)53-24-11-17-22(51-34(24)15-3-5-19(40)21(42)8-15)9-16(38)10-23(17)52-35-33(49)31(47)29(45)26(55-35)13-50-27(43)6-2-14-1-4-18(39)20(41)7-14/h1-11,25-26,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1	C36H37O19	DBWNTBWELCRVQD-AQAMAIGXSA-O	773.66760		chebi:71583		kegg	C16372;	;formula	C36H37O19
chebi:126816				N-[[(2S,3R,4S)-1-(cyclopentylmethyl)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide		InChI=1S/C23H29N3O2/c27-16-21-22(18-8-2-1-3-9-18)20(26(21)15-17-6-4-5-7-17)14-25-23(28)19-10-12-24-13-11-19/h1-3,8-13,17,20-22,27H,4-7,14-16H2,(H,25,28)/t20-,21-,22-/m1/s1	C23H29N3O2	XOPCKECUHROKNF-YPAWHYETSA-N	C1CCC(C1)CN2[C@@H]([C@H]([C@H]2CO)C3=CC=CC=C3)CNC(=O)C4=CC=NC=C4	379.496				lincs	LSM-38379;	;formula	C23H29N3O2
chebi:103421				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		InChI=1S/C32H49N3O6S/c1-7-17-34(6)21-31-24(3)20-35(25(4)22-36)32(37)29-19-27(33-42(38,39)28-14-11-23(2)12-15-28)13-16-30(29)41-26(5)10-8-9-18-40-31/h11-16,19,24-26,31,33,36H,7-10,17-18,20-22H2,1-6H3/t24-,25-,26-,31+/m1/s1	YZTWEKNKNNRJIX-KUXNCQQFSA-N	603.815	CCCN(C)C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C	C32H49N3O6S		chebi:24995		lincs	LSM-14765;	;formula	C32H49N3O6S
chebi:119994				2-[(3-fluorophenyl)methylthio]pyrimidine-4,6-diamine		250.297	C11H11FN4S	InChI=1S/C11H11FN4S/c12-8-3-1-2-7(4-8)6-17-11-15-9(13)5-10(14)16-11/h1-5H,6H2,(H4,13,14,15,16)	UDUYIQIRGNLDKA-UHFFFAOYSA-N	C1=CC(=CC(=C1)F)CSC2=NC(=CC(=N2)N)N		chebi:35683		lincs	LSM-31437;	;formula	C11H11FN4S
chebi:35083				iGb4Cer		C45H79N2O23R	1016.110	GalNAc-beta1->3Gal-alpha1->3Gal-beta1->4Glc-beta1->1'Cer	iGb4Cer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O				kegg	G00392	C13925;	;formula	C45H79N2O23R
chebi:84192				teixobactin		N-methyl-D-phenylalanyl-L-isoleucyl-L-seryl-D-glutaminyl-D-alloisoleucyl-L-isoleucyl-N-{(3S,6S,9S,12R,13S)-6-{[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]methyl}-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl}-L-serinamide	LMBFAGIMSUYTBN-MPZNNTNKSA-N	CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H]1[C@H](C)OC(=O)[C@@H](NC(=O)[C@H](C[C@H]2CNC(=N)N2)NC(=O)[C@H](C)NC1=O)[C@@H](C)CC	InChI=1S/C58H95N15O15/c1-12-28(5)42(70-49(79)37(61-11)23-34-19-17-16-18-20-34)53(83)67-39(26-74)51(81)65-36(21-22-41(59)76)48(78)69-44(30(7)14-3)55(85)71-43(29(6)13-2)54(84)68-40(27-75)52(82)73-46-33(10)88-57(87)45(31(8)15-4)72-50(80)38(24-35-25-62-58(60)64-35)66-47(77)32(9)63-56(46)86/h16-20,28-33,35-40,42-46,61,74-75H,12-15,21-27H2,1-11H3,(H2,59,76)(H,63,86)(H,65,81)(H,66,77)(H,67,83)(H,68,84)(H,69,78)(H,70,79)(H,71,85)(H,72,80)(H,73,82)(H3,60,62,64)/t28-,29-,30-,31-,32-,33-,35-,36+,37+,38-,39-,40-,42-,43-,44+,45-,46+/m0/s1	C58H95N15O15	1242.46640		chebi:35213	chebi:25903		cas	1613225-53-8;	;wikipedia	Teixobactin;	;pmid	25561178;	;formula	C58H95N15O15
chebi:115968				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		ACBVZQMFXFPRGI-LBTNJELSSA-N	C20H31N3O4	InChI=1S/C20H31N3O4/c1-6-19(24)22-15-7-8-16-17(9-15)27-12-14(3)21-10-13(2)18(26-5)11-23(4)20(16)25/h7-9,13-14,18,21H,6,10-12H2,1-5H3,(H,22,24)/t13-,14-,18+/m1/s1	377.479	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN[C@@H](CO2)C)C)OC)C		chebi:24995		lincs	LSM-27424;	;formula	C20H31N3O4
chebi:57903				[1-(5-phosphonatoribosyl)imidazol-4-yl]acetate(3-)		C10H12N2O9P	O[C@@H]1[C@@H](COP([O-])([O-])=O)OC([C@@H]1O)n1cnc(CC([O-])=O)c1	1-(5-phosphoribosyl)imidazole-4-acetate	[1-(5-phosphonatoribofuranosyl)imidazol-4-yl]acetate	335.18400	4-(carboxylatomethyl)-1-(5-O-phosphonato-D-ribofuranosyl)-1H-imidazole	RDQUQBHPMYFYMX-XIWVQZPPSA-K	[1-(5-phosphonatoribosyl)imidazol-4-yl]acetate trianion	InChI=1S/C10H15N2O9P/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-10,15-16H,1,3H2,(H,13,14)(H2,17,18,19)/p-3/t6-,8-,9-,10?/m1/s1		chebi:35757		formula	C10H12N2O9P
chebi:3429				Carnosol		XUSYGBPHQBWGAD-PJSUUKDQSA-N	CC(C)c1cc2[C@@H]3C[C@H]4C(C)(C)CCC[C@]4(C(=O)O3)c2c(O)c1O	330.419	InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1	Carnosol	C20H26O4				cas	5957-80-2;	;lincs	LSM-37166;	;kegg	C09069;	;knapsack	C00003410;	;formula	C20H26O4
chebi:115678				8-[[butyl(ethyl)amino]methyl]-7-hydroxy-4-phenyl-1-benzopyran-2-one		C22H25NO3	CCCCN(CC)CC1=C(C=CC2=C1OC(=O)C=C2C3=CC=CC=C3)O	GOANVLYQSREXOW-UHFFFAOYSA-N	351.440	InChI=1S/C22H25NO3/c1-3-5-13-23(4-2)15-19-20(24)12-11-17-18(14-21(25)26-22(17)19)16-9-7-6-8-10-16/h6-12,14,24H,3-5,13,15H2,1-2H3				lincs	LSM-27135;	;formula	C22H25NO3
chebi:114987				2-[[2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]-1-oxoethyl]amino]benzoic acid methyl ester		InChI=1S/C19H19N3O5/c1-12-8-13(11-26-2)15(9-20)18(24)22(12)10-17(23)21-16-7-5-4-6-14(16)19(25)27-3/h4-8H,10-11H2,1-3H3,(H,21,23)	369.372	CC1=CC(=C(C(=O)N1CC(=O)NC2=CC=CC=C2C(=O)OC)C#N)COC	C19H19N3O5	NRNTXYRVKCFNDU-UHFFFAOYSA-N		chebi:48470		lincs	LSM-26449;	;formula	C19H19N3O5
chebi:126453				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		InChI=1S/C28H36N6O5/c1-17-13-34(18(2)16-35)27(36)22-7-6-8-23(30-28(37)31-25-19(3)32-39-20(25)4)26(22)38-24(17)15-33(5)14-21-9-11-29-12-10-21/h6-12,17-18,24,35H,13-16H2,1-5H3,(H2,30,31,37)/t17-,18+,24+/m0/s1	536.624	YNYUVEOCZHZCOQ-HOOSLVGPSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	C28H36N6O5		chebi:35618		lincs	LSM-38017;	;formula	C28H36N6O5
chebi:120601				2-[2-(2-chlorophenyl)-1-benzimidazolyl]-N-(2,6-diethylphenyl)acetamide		CCC1=C(C(=CC=C1)CC)NC(=O)CN2C3=CC=CC=C3N=C2C4=CC=CC=C4Cl	417.931	C25H24ClN3O	InChI=1S/C25H24ClN3O/c1-3-17-10-9-11-18(4-2)24(17)28-23(30)16-29-22-15-8-7-14-21(22)27-25(29)19-12-5-6-13-20(19)26/h5-15H,3-4,16H2,1-2H3,(H,28,30)	OUZNWRBYLYXAAP-UHFFFAOYSA-N				lincs	LSM-32044;	;formula	C25H24ClN3O
chebi:89874				2,4-Dimethylpimelic acid		188.221	TVWOTZQAXZHSLO-UHFFFAOYSA-N	InChI=1S/C9H16O4/c1-6(3-4-8(10)11)5-7(2)9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)	CC(CCC(=O)O)CC(C)C(=O)O	2,4-dimethylheptanedioic acid	C9H16O4		chebi:35819		hmdb	HMDB59760;	;pmid	2338430;	;formula	C9H16O4
chebi:38126				malealdehyde		(Z)-2-butenedial	[H]C(=O)\\C=C/C([H])=O	84.07336	InChI=1S/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1-	C4H4O2	JGEMYUOFGVHXKV-UPHRSURJSA-N	(2Z)-but-2-enedial		chebi:38123		beilstein	1719539	1719540;	;cas	3675-13-6;	;formula	C4H4O2
chebi:114518				N-(2,4-difluorophenyl)-6-(propylthio)-3-pyridinecarboxamide		CCCSC1=NC=C(C=C1)C(=O)NC2=C(C=C(C=C2)F)F	InChI=1S/C15H14F2N2OS/c1-2-7-21-14-6-3-10(9-18-14)15(20)19-13-5-4-11(16)8-12(13)17/h3-6,8-9H,2,7H2,1H3,(H,19,20)	308.348	C15H14F2N2OS	ZNWDKYDPMXRWST-UHFFFAOYSA-N				lincs	LSM-25979;	;formula	C15H14F2N2OS
chebi:9096		chebi:26636		L-selenohomocysteine		seleno-L-homocysteine	C4H9NO2Se	N[C@@H](CC[SeH])C(O)=O	RCWCGLALNCIQNM-VKHMYHEASA-N	182.08000	InChI=1S/C4H9NO2Se/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1	Selenohomocysteine				metacyc	SELENOHOMOCYSTEINE;	;kegg	C05698;	;pmid	11170420	6461656	3338973	6456763	11078203;	;formula	C4H9NO2Se;	;reaxys	8761894
chebi:93776				sulfamic acid [4-[4-(2,3-dihydro-1H-inden-1-ylamino)-7-pyrrolo[2,3-d]pyrimidinyl]-2-hydroxycyclopentyl]methyl ester		C21H25N5O4S	C1CC2=CC=CC=C2C1NC3=NC=NC4=C3C=CN4C5CC(C(C5)O)COS(=O)(=O)N	InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)	443.521	MPUQHZXIXSTTDU-UHFFFAOYSA-N				lincs	LSM-4286;	;formula	C21H25N5O4S
chebi:128945				[(1S)-7-methoxy-2-[(2-methoxyphenyl)methyl]-9-methyl-1'-propyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		YIJJGZNGYKDFDN-RUZDIDTESA-N	C29H39N3O3	477.639	CCCN1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CC=CC=C5OC	InChI=1S/C29H39N3O3/c1-5-14-31-15-12-29(13-16-31)20-32(18-21-8-6-7-9-26(21)35-4)25(19-33)28-27(29)23-11-10-22(34-3)17-24(23)30(28)2/h6-11,17,25,33H,5,12-16,18-20H2,1-4H3/t25-/m1/s1				lincs	LSM-40497;	;formula	C29H39N3O3
chebi:125291				LSM-36762		C24H21ClN2O6	468.887	BSOCYPJRZOKXMA-YSKXDDPOSA-N	C1=CC=C(C=C1)CNC(=O)[C@H]2[C@]34C=C[C@H](O3)[C@H]([C@@H]4C(=O)N2C5=C(C(=CC=C5)Cl)CO)C(=O)O	InChI=1S/C24H21ClN2O6/c25-15-7-4-8-16(14(15)12-28)27-20(21(29)26-11-13-5-2-1-3-6-13)24-10-9-17(33-24)18(23(31)32)19(24)22(27)30/h1-10,17-20,28H,11-12H2,(H,26,29)(H,31,32)/t17-,18+,19+,20-,24+/m0/s1		chebi:22475		lincs	LSM-36762;	;formula	C24H21ClN2O6
chebi:109490				1-[5-(5-chloro-2-methylphenyl)-2-furanyl]-N-[4-(4-morpholinyl)phenyl]methanimine		InChI=1S/C22H21ClN2O2/c1-16-2-3-17(23)14-21(16)22-9-8-20(27-22)15-24-18-4-6-19(7-5-18)25-10-12-26-13-11-25/h2-9,14-15H,10-13H2,1H3	C22H21ClN2O2	CC1=C(C=C(C=C1)Cl)C2=CC=C(O2)C=NC3=CC=C(C=C3)N4CCOCC4	380.868	SCIAMNQLJKDEMQ-UHFFFAOYSA-N				lincs	LSM-20888;	;formula	C22H21ClN2O2
chebi:113479				(8R,9R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		473.566	C24H35N5O5	ZLSVBQPGKZIPOU-PNCHPQGNSA-N	InChI=1S/C24H35N5O5/c1-17-10-29(18(2)14-30)24(31)5-4-8-28-12-20(25-26-28)15-32-23(17)13-27(3)11-19-6-7-21-22(9-19)34-16-33-21/h6-7,9,12,17-18,23,30H,4-5,8,10-11,13-16H2,1-3H3/t17-,18-,23+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-24886;	;formula	C24H35N5O5
chebi:52488				cobalt-precorrin-5A		963.84480	Cobalt-precorrin 5A	FMPRUTAGAUSVOA-IBAGIMPYSA-L	InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24H,6-15,18-20H2,1-5H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-2/t21?,24-,41-,42+,43+,44+,45?;/m1./s1	CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=CC4=[N+]5C(C[C@]6(C)N7C(=CC8=[N+]9C(=C(CC(O)=O)[C@@]8(C)CCC(O)=O)C12N3[Co--]579)C(CCC(O)=O)=C6CC(O)=O)=C(CCC(O)=O)[C@]4(C)CC(O)=O	C45H52CoN4O16		chebi:33906		kegg	C16242;	;pmid	16866557;	;formula	C45H52CoN4O16
chebi:18436				(+)-9,10-dihydrojasmonic acid		PQEYTAGBXNEUQL-UWVGGRQHSA-N	C12H20O3	CCCCC[C@H]1[C@@H](CCC1=O)CC(O)=O	(+)-dihydrojasmonic acid	InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10-/m0/s1	[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetic acid	212.28540		chebi:25754	chebi:23747		formula	C12H20O3
chebi:37806				penicillanic acid		penicillanic acid	InChI=1S/C8H11NO3S/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1	2,2-dimethylpenam-3alpha-carboxylic acid	201.24388	C8H11NO3S	RBKMMJSQKNKNEV-RITPCOANSA-N	[H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(C)(C)S2	(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		chebi:25865		beilstein	4677775;	;cas	87-53-6;	;reaxys	4677775;	;formula	C8H11NO3S
chebi:16169		chebi:14410	chebi:11452	chebi:24615		homogentisate		IGMNYECMUMZDDF-UHFFFAOYSA-M	(2,5-dihydroxyphenyl)acetate	homogentisate	Oc1ccc(O)c(CC([O-])=O)c1	InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1	C8H7O4	167.13878		chebi:36059		beilstein	3668593;	;um-bbd_compid	c0108;	;kegg	C00544;	;reaxys	3668593;	;formula	C8H7O4
chebi:7467				Nandrolone decanoate		428.648	Nandrolone decanoate	InChI=1S/C28H44O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h19,22-26H,3-18H2,1-2H3/t22-,23+,24+,25-,26-,28-/m0/s1	CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C	C28H44O3	JKWKMORAXJQQSR-MOPIKTETSA-N				cas	360-70-3;	;kegg	C08154	D00955;	;formula	C28H44O3
chebi:115865				1-[(5S,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		MYURTGQUXIJGDV-LLJLJFOGSA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C	482.573	C26H34N4O5	InChI=1S/C26H34N4O5/c1-17-14-30(19(3)31)18(2)16-35-23-13-21(28-26(33)27-20-9-7-6-8-10-20)11-12-22(23)25(32)29(4)15-24(17)34-5/h6-13,17-18,24H,14-16H2,1-5H3,(H2,27,28,33)/t17-,18-,24+/m0/s1		chebi:24995		lincs	LSM-27322;	;formula	C26H34N4O5
chebi:22490				aminoadipate semialdehyde		aminoadipate semialdehydes		chebi:22266		
chebi:3747				clitidine 5'-phosphate		C11H15N2O9P	LLSDPYFONVWVGW-ZYUZMQFOSA-N	Clitidine 5'-phosphate	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)n1ccc(=N)c(c1)C(O)=O	350.219	InChI=1S/C11H15N2O9P/c12-6-1-2-13(3-5(6)11(16)17)10-9(15)8(14)7(22-10)4-21-23(18,19)20/h1-3,7-10,12,14-15H,4H2,(H,16,17)(H2,18,19,20)/t7-,8-,9-,10-/m1/s1		chebi:36995		cas	65411-71-4;	;kegg	C08429;	;knapsack	C00001493;	;formula	C11H15N2O9P
chebi:98788				1-(3-chlorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		WJKSFTDVZIMVMK-XCGNWRKASA-N	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C	474.981	C24H31ClN4O4	InChI=1S/C24H31ClN4O4/c1-15-12-26-16(2)14-33-21-9-8-19(11-20(21)23(30)29(3)13-22(15)32-4)28-24(31)27-18-7-5-6-17(25)10-18/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16-,22-/m1/s1		chebi:24995		lincs	LSM-10167;	;formula	C24H31ClN4O4
chebi:83496				azoxystrobin acid		389.36090	InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+	(2E)-{2-[6-(2-cyanophenoxy)pyrimidin-4-yloxy]phenyl}-3-methoxyacrylate	C21H15N3O5	(2E)-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoic acid	IKCXDZCEWZARFL-FOWTUZBSSA-N	CO\\C=C(\\C(O)=O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1		chebi:18379	chebi:35618	chebi:48535	chebi:47985		pmid	20390941	24125711	19125578	19452444	22773147;	;formula	C21H15N3O5;	;reaxys	20497249
chebi:64230				(3R,6S)-6-isopropenyl-3-methyloxepan-2-one		C[C@@H]1CC[C@H](COC1=O)C(C)=C	168.23280	InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1	(3R,6S)-3-methyl-6-(prop-1-en-2-yl)oxepan-2-one	BBKYOZJVRPOMGL-RKDXNWHRSA-N	C10H16O2	(3R,6R)-6-isopropenyl-3-methyloxepan-2-one		chebi:64229		metacyc	CPD-10048;	;formula	C10H16O2;	;reaxys	11141200
chebi:84657				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/20:0)		1866.13050	InChI=1S/C86H152N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(105)90-50(51(100)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)46-118-80-69(111)68(110)72(58(44-95)121-80)123-82-71(113)78(129-86(84(116)117)39-53(102)62(88-48(4)98)76(127-86)65(107)55(104)41-92)73(59(45-96)122-82)124-79-63(89-49(5)99)74(66(108)56(42-93)119-79)125-81-70(112)77(67(109)57(43-94)120-81)128-85(83(114)115)38-52(101)61(87-47(3)97)75(126-85)64(106)54(103)40-91/h34,36,50-59,61-82,91-96,100-104,106-113H,6-33,35,37-46H2,1-5H3,(H,87,97)(H,88,98)(H,89,99)(H,90,105)(H,114,115)(H,116,117)/b36-34+/t50-,51+,52-,53-,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,65+,66-,67-,68+,69+,70+,71+,72+,73-,74+,75+,76+,77-,78+,79-,80+,81-,82-,85-,86-/m0/s1	C86H152N4O39	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	GD1-d18:1/20:0	(2S,3R,4E)-3-hydroxy-2-(icosanoylamino)octadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	UPMLUBZFFWELOX-SDHUSZPQSA-N		chebi:36542		formula	C86H152N4O39;	;lipid_maps_instance	LMSP0601AS03
chebi:50152				sulfurothionous O,O-acid		InChI=1S/H2O2S2/c1-4(2)3/h(H2,1,2,3)	98.14668	OS(O)=S	H2O2S2	dihydroxido(sulfanediiodo)sulfur	QAMMXRHDATVZSO-UHFFFAOYSA-N				gmelin	239729;	;formula	H2O2S2
chebi:82253				Piproctanyl		NTHCPJMKRGXODE-UHFFFAOYSA-N	266.48510	InChI=1S/C18H36N/c1-5-13-19(14-7-6-8-15-19)16-12-18(4)11-9-10-17(2)3/h5,17-18H,1,6-16H2,2-4H3/q+1	CC(C)CCCC(C)CC[N+]1(CC=C)CCCCC1	C18H36N				cas	69309-47-3;	;kegg	C19133;	;formula	C18H36N
chebi:52129				merocyanine 540		C26H32N3NaO6S2	569.66900	sodium 3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl}propane-1-sulfonate	[Na+].[H]C(=CC([H])=C1Oc2ccccc2N1CCCS([O-])(=O)=O)C([H])=C1C(=O)N(CCCC)C(=S)N(CCCC)C1=O	InChI=1S/C26H33N3O6S2.Na/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23;/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34);/q;+1/p-1	OSQUFVVXNRMSHL-UHFFFAOYSA-M				cas	62796-23-0;	;formula	C26H32N3NaO6S2
chebi:107001				4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C33H46F3N3O5/c1-23-19-39(24(2)22-40)32(42)28-18-27(37-31(41)15-16-33(34,35)36)13-14-29(28)44-25(3)10-8-9-17-43-30(23)21-38(4)20-26-11-6-5-7-12-26/h5-7,11-14,18,23-25,30,40H,8-10,15-17,19-22H2,1-4H3,(H,37,41)/t23-,24-,25-,30-/m0/s1	OMPYFAIFRLVIFJ-XZSZPMDUSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	621.732	C33H46F3N3O5		chebi:24995		lincs	LSM-18355;	;formula	C33H46F3N3O5
chebi:125055				(1S,5R)-7-[4-(3-methoxyphenyl)phenyl]-3-[(1-methyl-4-imidazolyl)sulfonyl]-3,6-diazabicyclo[3.1.1]heptane		InChI=1S/C22H24N4O3S/c1-25-13-21(23-14-25)30(27,28)26-11-19-22(20(12-26)24-19)16-8-6-15(7-9-16)17-4-3-5-18(10-17)29-2/h3-10,13-14,19-20,22,24H,11-12H2,1-2H3/t19-,20+,22?	C22H24N4O3S	CN1C=C(N=C1)S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC(=CC=C5)OC	424.518	YKIBEPHUZNWDRX-RLAPIPATSA-N				lincs	LSM-36517;	;formula	C22H24N4O3S
chebi:33684				dihelium(2+)		He2	POSAACOWGKHSJD-UHFFFAOYSA-N	[He+][He+]	InChI=1S/He2/c1-2/q+2	He2(2+)	8.00520	dihelium(2+)	[He2](2+)	dihelium dication		chebi:33687		gmelin	50;	;formula	He2
chebi:27496		chebi:9146	chebi:26679		simazine		InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)	CCNc1nc(Cl)nc(NCC)n1	2-chloro-4,6-bis(ethylamino)-1,3,5-triazine	201.65658	2,4-bis(ethylamino)-6-chloro-s-triazine	Gesatop	6-chloro-N,N'-diethyl-[1,3,5]triazin-2,4-diamine	6-chloro-N,N'-diethyl-1,3,5-triazine-2,4-diamine	Simazine	Princep	C7H12ClN5	6-chloro-N(2),N(4)-diethyl-1,3,5-triazine-2,4-diamine	2,4-bis(ethylamino)-6-chloro-1,3,5-triazine	Simanex	ODCWYMIRDDJXKW-UHFFFAOYSA-N	2-chloro-4,6-bis(ethylamino)-s-triazine				wikipedia	Simazine;	;pesticides	simazine;	;lincs	LSM-19997;	;kegg	C11172;	;formula	C7H12ClN5;	;cas	122-34-9;	;beilstein	10895;	;reaxys	10895;	;metacyc	CPD-9355;	;um-bbd_compid	c0254;	;pmid	12791541	19101008	14640584	15149137
chebi:86659				L-anserine		OC(=O)C(NC(=O)CCN)CC=1N(C=NC1)C	240.12224037199996	2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propionic acid	C10H16N4O3	InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)	2-[(3-amino-1-oxopropyl)amino]-3-(3-methyl-4-imidazolyl)propanoic acid	2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid	MYYIAHXIVFADCU-UHFFFAOYSA-N	2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid		chebi:16670		formula	C10H16N4O3
chebi:64806				2-demethylmenaquinol-7		demethylmenaquinol-7	InChI=1S/C45H64O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,17,19,21,23,25,27,29-31,33,46-47H,11-16,18,20,22,24,26,28,32H2,1-8H3/b35-19+,36-21+,37-23+,38-25+,39-27+,40-31+	UFZDIMBXTVRBDS-SSQLMYNASA-N	2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]naphthalene-1,4-diol	DMKH2-7	636.98850	C45H64O2	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(O)c2ccccc2c1O	2-demethylmenaquinol-7		chebi:55437		pmid	7022156;	;formula	C45H64O2;	;metacyc	CPD-12117
chebi:16238		chebi:21125	chebi:42388	chebi:4956	chebi:13315		FAD		adenosine 5'-(3-{D-ribo-5-[7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl} dihydrogen diphosphate)	adenosine 5'-[3-(riboflavin-5'-yl) dihydrogen diphosphate]	Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C	InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1	Riboflavin 5'-adenosine diphosphate	Riboflavin 5'-(trihydrogen diphosphate), 5'-5'-ester with adenosine	Flavin adenine dinucleotide	Adenosine 5'-(trihydrogen pyrophosphate), 5'-5'-ester with riboflavine	C27H33N9O15P2	VWWQXMAJTJZDQX-UYBVJOGSSA-N	FLAVIN-ADENINE DINUCLEOTIDE	FAD	785.55010		chebi:24040		beilstein	1208946;	;pdbechem	FAD;	;kegg	D00005	C00016;	;come	MOL000039;	;gmelin	108834;	;cas	146-14-5;	;drugbank	DB03147;	;formula	C27H33N9O15P2;	;knapsack	C00001500
chebi:95529				1-[[(4S,5R)-8-[(3S)-3-hydroxybut-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea		481.607	VEFOSOMUCSIFLK-NYUBLWNDSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@H](C)O)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	InChI=1S/C23H35N3O6S/c1-15(2)24-23(29)25(6)13-21-16(3)12-26(17(4)14-27)33(30,31)22-10-9-19(8-7-18(5)28)11-20(22)32-21/h9-11,15-18,21,27-28H,12-14H2,1-6H3,(H,24,29)/t16-,17+,18-,21-/m0/s1	C23H35N3O6S		chebi:35618		lincs	LSM-6908;	;formula	C23H35N3O6S
chebi:108804				N-[(2S,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		529.650	C27H35N3O6S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO	InChI=1S/C27H35N3O6S/c1-18-15-30(19(2)17-31)26(32)14-21-13-22(28-27(33)20-9-10-20)11-12-24(21)36-25(18)16-29(3)37(34,35)23-7-5-4-6-8-23/h4-8,11-13,18-20,25,31H,9-10,14-17H2,1-3H3,(H,28,33)/t18-,19-,25-/m1/s1	MWSPHKIBVREWDU-MPCDZSKCSA-N		chebi:35358		lincs	LSM-20203;	;formula	C27H35N3O6S
chebi:115547				2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)thio]-1-[4-(2-methoxyphenyl)-1-piperazinyl]ethanone		InChI=1S/C25H29N5O2S/c1-25(2)16-18-8-4-5-9-19(18)23-26-27-24(30(23)25)33-17-22(31)29-14-12-28(13-15-29)20-10-6-7-11-21(20)32-3/h4-11H,12-17H2,1-3H3	CC1(CC2=CC=CC=C2C3=NN=C(N31)SCC(=O)N4CCN(CC4)C5=CC=CC=C5OC)C	C25H29N5O2S	QHRLIQVZSCVBLO-UHFFFAOYSA-N	463.597				lincs	LSM-27004;	;formula	C25H29N5O2S
chebi:127941				4-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol		C21H30N2O4S	YEHATWKIPRQBPF-ZCNNSNEGSA-N	InChI=1S/C21H30N2O4S/c1-21(2,25)11-10-16-6-8-17(9-7-16)20-18-14-22(28(3,26)27)12-4-5-13-23(18)19(20)15-24/h6-9,18-20,24-25H,4-5,12-15H2,1-3H3/t18-,19+,20-/m0/s1	CC(C)(C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C)O	406.541				lincs	LSM-39497;	;formula	C21H30N2O4S
chebi:27788		chebi:21723	chebi:7289		N-glycoloyl-D-mannosamine 6-phosphate		N-Glycolyl-D-mannosamine 6-phosphate	C8H16NO10P	317.18714	InChI=1S/C8H16NO10P/c10-1-4(11)9-5-7(13)6(12)3(19-8(5)14)2-18-20(15,16)17/h3,5-8,10,12-14H,1-2H2,(H,9,11)(H2,15,16,17)/t3-,5+,6-,7-,8?/m1/s1	OCC(=O)N[C@@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O	2-deoxy-2-[(hydroxyacetyl)amino]-6-O-phosphono-D-mannopyranose	VKPOEZPMXKUZBS-YLRIPHBZSA-N	2-deoxy-2-[(hydroxyacetyl)amino]-D-mannopyranose 6-(dihydrogen phosphate)		chebi:16173		kegg	C04336;	;formula	C8H16NO10P
chebi:119996				3-methoxy-N-(2,3,4-trifluorophenyl)benzamide		281.230	InChI=1S/C14H10F3NO2/c1-20-9-4-2-3-8(7-9)14(19)18-11-6-5-10(15)12(16)13(11)17/h2-7H,1H3,(H,18,19)	IVPFPQXQQLRYFS-UHFFFAOYSA-N	C14H10F3NO2	COC1=CC=CC(=C1)C(=O)NC2=C(C(=C(C=C2)F)F)F		chebi:22702		lincs	LSM-31439;	;formula	C14H10F3NO2
chebi:13173				L-tagatose 6-phosphate		C6H13O9P	6-O-phosphono-L-lyxo-hex-2-ulose	6-O-phosphono-L-tagatose	L-lyxo-hex-2-ulose 6-(dihydrogen phosphate)	L-tagatose 6-(dihydrogen phosphate)		chebi:49094		formula	C6H13O9P
chebi:128727				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide		HTMJKWITGYZJOG-SMOZNVCYSA-N	553.738	InChI=1S/C26H39N3O6S2/c1-18-16-29(19(2)17-30)26(31)22-14-21(28-37(32,33)25-9-7-13-36-25)10-11-23(22)35-20(3)8-5-6-12-34-24(18)15-27-4/h7,9-11,13-14,18-20,24,27-28,30H,5-6,8,12,15-17H2,1-4H3/t18-,19+,20+,24-/m0/s1	C26H39N3O6S2	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-40281;	;formula	C26H39N3O6S2
chebi:101149				1-(2,5-difluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H30F2N4O4	InChI=1S/C24H30F2N4O4/c1-14-11-27-15(2)13-34-21-8-6-17(10-18(21)23(31)30(3)12-22(14)33-4)28-24(32)29-20-9-16(25)5-7-19(20)26/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15+,22-/m1/s1	476.517	KJNJKXAQFIYZGQ-ZCCHDVMBSA-N	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-12518;	;formula	C24H30F2N4O4
chebi:83275				hypothemycin		COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)\\C=C/C[C@H](C)OC2=O	378.37320	C19H22O8	SSNQAUBBJYCSMY-KNTMUCJRSA-N	(1aR,8S,10Z,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k][2]benzoxacyclotetradecine-6,12(1aH)-dione	InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15+,17+,18+/m0/s1		chebi:35618	chebi:32955	chebi:25106	chebi:51689		pmcid	PMC3721247;	;pmid	22674780	19821460	24106914	20222707	10598882	18567690	23853713	17691074	10595743	20118535	10421424;	;formula	C19H22O8;	;reaxys	6160688
chebi:101512				2-[(2S,5S,6R)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[3-(4-morpholinyl)propyl]acetamide		C23H34N4O7	WGFFUWNETOGMCB-WFXMLNOXSA-N	478.540	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NCCCN2CCOCC2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	InChI=1S/C23H34N4O7/c28-14-21-18(26-23(30)25-16-2-5-19-20(12-16)33-15-32-19)4-3-17(34-21)13-22(29)24-6-1-7-27-8-10-31-11-9-27/h2,5,12,17-18,21,28H,1,3-4,6-11,13-15H2,(H,24,29)(H2,25,26,30)/t17-,18-,21-/m0/s1				lincs	LSM-12875;	;formula	C23H34N4O7
chebi:8984				sodium dodecyl sulfate		288.38027	[Na+].CCCCCCCCCCCCOS([O-])(=O)=O	sodium dodecylsulfate	Sodium lauryl sulfate	SDS	Sodium dodecyl sulfate	DBMJMQXJHONAFJ-UHFFFAOYSA-M	InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1	C12H25NaO4S	sodium dodecyl sulphate	sodium lauryl sulphate	SLS		chebi:29281		beilstein	3599286;	;kegg	C11166	D01045;	;formula	C12H25NaO4S;	;gmelin	117722;	;cas	151-21-3;	;drugbank	DB00815
chebi:117521				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		418.484	HRBYSLULMJVYNQ-VYXPOXFGSA-N	C22H30N2O6	COCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4	InChI=1S/C22H30N2O6/c1-28-7-6-23-20(26)11-15-10-17-16-9-14(24-21(27)8-13-2-3-13)4-5-18(16)30-22(17)19(12-25)29-15/h4-5,9,13,15,17,19,22,25H,2-3,6-8,10-12H2,1H3,(H,23,26)(H,24,27)/t15-,17+,19-,22-/m0/s1				lincs	LSM-28970;	;formula	C22H30N2O6
chebi:31427				Cocarboxylase		Coenzymate (TN)	Cocarboxylase	C12H19N4O7P2S.Cl				cas	154-87-0;	;kegg	D01225;	;formula	C12H19N4O7P2S.Cl
chebi:117167				3-methyl-N,6-diphenyl-2-imidazo[2,1-b]thiazolecarboxamide		CC1=C(SC2=NC(=CN12)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4	WDYZAOGZOXAMCD-UHFFFAOYSA-N	InChI=1S/C19H15N3OS/c1-13-17(18(23)20-15-10-6-3-7-11-15)24-19-21-16(12-22(13)19)14-8-4-2-5-9-14/h2-12H,1H3,(H,20,23)	C19H15N3OS	333.409				lincs	LSM-28616;	;formula	C19H15N3OS
chebi:93427				2-[[(3,4-dimethoxyphenyl)-oxomethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide		FSPQCTGGIANIJZ-UHFFFAOYSA-N	360.429	C18H20N2O4S	COC1=C(C=C(C=C1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)N)OC	InChI=1S/C18H20N2O4S/c1-23-12-8-7-10(9-13(12)24-2)17(22)20-18-15(16(19)21)11-5-3-4-6-14(11)25-18/h7-9H,3-6H2,1-2H3,(H2,19,21)(H,20,22)		chebi:51681		lincs	LSM-3826;	;formula	C18H20N2O4S
chebi:33050				dimercury dichloride		Cl2Hg2	Quecksilber(I)-chlorid	InChI=1S/2ClH.2Hg/h2*1H;;/q;;2*+1/p-2	mercury subchloride	ZOMNIUBKTOKEHS-UHFFFAOYSA-L	ClHgHgCl	mercury(I) chloride	dimercury dichloride	Hg2Cl2	calomel	mercurous chloride	chlorure mercureux	(dimercury) dichloride	mild mercury chloride	472.08540	Cl[Hg][Hg]Cl	dimercury(2+) chloride	Kalomel				cas	10112-91-1;	;gmelin	25976;	;formula	Cl2Hg2
chebi:61506				ADP-L-glycero-beta-D-manno-heptose(2-)		ADP-L-glycero-beta-D-manno-heptose	[H][C@@]1(O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	ADP-L-glycero-beta-D-manno-heptose dianion	617.35180	C17H25N5O16P2	KMSFWBYFWSKGGR-DTBZDYEHSA-L	InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-2/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17-/m0/s1				metacyc	ADP-L-GLYCERO-D-MANNO-HEPTOSE;	;formula	C17H25N5O16P2
chebi:116963				N-hexadecanoyl-15-methylhexadecasphingosine-1-phosphocholine		C38H77N2O6P	689.003	InChI=1S/C38H77N2O6P/c1-7-8-9-10-11-12-13-14-15-19-22-25-28-31-38(42)39-36(34-46-47(43,44)45-33-32-40(4,5)6)37(41)30-27-24-21-18-16-17-20-23-26-29-35(2)3/h27,30,35-37,41H,7-26,28-29,31-34H2,1-6H3,(H-,39,42,43,44)/b30-27+/t36-,37+/m0/s1	C(CCCCCCC(C)C)CC\\C=C\\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]	SM 33:1;2	SM(d17:1;2/16:0)	N-hexadecanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine	RPGLLSNDDVGBOW-YTIXFSKQSA-N	(2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxy-15-methylhexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate		chebi:64585		pmid	23894595;	;formula	C38H77N2O6P
chebi:118380				N-[(2-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]-2-oxanyl]acetamide		InChI=1S/C22H27FN2O6S/c1-30-16-6-9-18(10-7-16)32(28,29)25-20-11-8-17(31-21(20)14-26)12-22(27)24-13-15-4-2-3-5-19(15)23/h2-7,9-10,17,20-21,25-26H,8,11-14H2,1H3,(H,24,27)/t17-,20-,21-/m1/s1	466.525	BEKOLHWPUBERJD-DUXKGJEZSA-N	C22H27FN2O6S	COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC=CC=C3F				lincs	LSM-29829;	;formula	C22H27FN2O6S
chebi:80195				(3S,2'S)-4-Ketomyxol 2'-alpha-L-fucoside		InChI=1S/C46H64O8/c1-30(17-12-13-18-31(2)20-15-23-33(4)25-27-37-35(6)40(48)38(47)29-45(37,8)9)19-14-21-32(3)22-16-24-34(5)26-28-39(46(10,11)52)54-44-43(51)42(50)41(49)36(7)53-44/h12-28,36,38-39,41-44,47,49-52H,29H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,30-17+,31-18+,32-21+,33-23+,34-24+/t36-,38-,39-,41+,42+,43-,44-/m0/s1	744.99560	C46H64O8	GYSHFNPXXPCKGU-HSODLQDZSA-N	C[C@@H]1O[C@@H](O[C@@H](\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O				kegg	C15942;	;formula	C46H64O8
chebi:77581				7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid		WUWFMDMBOJLQIV-UHFFFAOYSA-N	InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)	404.34260	C19H15F3N4O3	7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid	NC1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F		chebi:25384	chebi:33709		lincs	LSM-5050;	;formula	C19H15F3N4O3
chebi:110261				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C27H32N2O5/c1-16(18-5-3-2-4-6-18)28-26(32)14-20-13-22-21-12-19(29-25(31)11-17-7-8-17)9-10-23(21)34-27(22)24(15-30)33-20/h2-6,9-10,12,16-17,20,22,24,27,30H,7-8,11,13-15H2,1H3,(H,28,32)(H,29,31)/t16-,20-,22-,24-,27+/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	JUGVVXKOEIJUBH-MUNIKWPXSA-N	464.554	C27H32N2O5				lincs	LSM-21710;	;formula	C27H32N2O5
chebi:76514				(2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-CoA(4-)		AXFJADSOKDNKNX-BRRBPCAFSA-J	C57H88N7O17P3S	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-coenzyme A(4-)	1268.33200	InChI=1S/C57H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,36-37,44-46,50-52,56,67-68H,4,7,10,13,16,19,22-35,38-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,37-36+/t46-,50-,51-,52+,56-/m1/s1	(2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-CoA	2trans,18cis,21cis,24cis,27cis,30cis,33cis-hexatriacontaheptaenoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-2,18,21,24,27,30,33-heptaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}		chebi:58856		formula	C57H88N7O17P3S
chebi:108228				N-[[3-chloro-4-(4-morpholinyl)anilino]-sulfanylidenemethyl]-2-(4-methoxyphenoxy)acetamide		InChI=1S/C20H22ClN3O4S/c1-26-15-3-5-16(6-4-15)28-13-19(25)23-20(29)22-14-2-7-18(17(21)12-14)24-8-10-27-11-9-24/h2-7,12H,8-11,13H2,1H3,(H2,22,23,25,29)	UCMOLHKBDUPFHL-UHFFFAOYSA-N	435.926	COC1=CC=C(C=C1)OCC(=O)NC(=S)NC2=CC(=C(C=C2)N3CCOCC3)Cl	C20H22ClN3O4S				lincs	LSM-19605;	;formula	C20H22ClN3O4S
chebi:82069				Triamiphos		BABJTMNVJXLAEX-UHFFFAOYSA-N	InChI=1S/C12H19N6OP/c1-16(2)20(19,17(3)4)18-12(13)14-11(15-18)10-8-6-5-7-9-10/h5-9H,1-4H3,(H2,13,14,15)	CN(C)P(=O)(N(C)C)n1nc(nc1N)-c1ccccc1	294.29260	C12H19N6OP				cas	1031-47-6;	;kegg	C18927;	;formula	C12H19N6OP
chebi:17237		chebi:20299		(E)-4-(trimethylammonio)but-2-enoate		Crotonsaeurebetain	GUYHPGUANSLONG-SNAWJCMRSA-N	(3-carboxyallyl)trimethylammonium hydroxide, inner salt	C[N+](C)(C)C\\C=C\\C([O-])=O	crotonic acid betaine	croton betaine	C7H13NO2	InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/b5-4+	crotonobetaine	143.18366	crotono-betaine	(2E)-4-(trimethylammonio)but-2-enoate		chebi:11946		beilstein	4377338;	;cas	927-89-9;	;kegg	C04114;	;formula	C7H13NO2
chebi:88902				O-Desmethylangolensin		O-Demethylangolensin	InChI=1S/C15H14O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-9,16-18H,1H3	2',4'-Dihydroxy-2-(p-hydroxyphenyl)-Propiophenone	1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one	O-Demethylangolesin	2,4-Dihydroxyphenyl p-hydroxyphenethyl ketone	258.270	JDJPNKPFDDUBFV-UHFFFAOYSA-N	O=C(C(C1=CC=C(O)C=C1)C)C2=C(O)C=C(O)C=C2	C15H14O4				cas	21255-69-6;	;hmdb	HMDB04629;	;pmid	14698210	18326607	17449595	17506823;	;formula	C15H14O4
chebi:129734				3-[(3aR,4R,9bS)-1-(2-cyclopropyl-1-oxoethyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile		CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)CC5CC5)CO	C25H27N3O2	FSPATWAOIFILJZ-OPHFCASCSA-N	InChI=1S/C25H27N3O2/c1-27-22-8-7-19(18-4-2-3-17(11-18)14-26)13-21(22)25-20(23(27)15-29)9-10-28(25)24(30)12-16-5-6-16/h2-4,7-8,11,13,16,20,23,25,29H,5-6,9-10,12,15H2,1H3/t20-,23-,25-/m0/s1	401.502				lincs	LSM-41285;	;formula	C25H27N3O2
chebi:102561				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3-oxanyl]-3-pyridinecarboxamide		397.468	InChI=1S/C22H27N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-8,11,13,15,18-20,26H,9-10,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18-,19-,20+/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3	YSDDRAAKFDNITG-MVJPYGJCSA-N	C22H27N3O4				lincs	LSM-13908;	;formula	C22H27N3O4
chebi:68039				12-O-acetyl-16-O-methylhyrtiolide		C28H42O6	CO[C@@H]1C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]2(C)C2=C1C(=O)O[C@H]2O	AAGQILLTUBPRPF-VCZKCASYSA-N	InChI=1S/C28H42O6/c1-15(29)33-20-14-18-26(4)11-8-10-25(2,3)17(26)9-12-27(18,5)19-13-16(32-7)21-22(28(19,20)6)24(31)34-23(21)30/h16-20,24,31H,8-14H2,1-7H3/t16-,17+,18-,19+,20-,24-,26+,27-,28-/m1/s1	(1R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-1-hydroxy-4-methoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydrochryseno[1,2-c]furan-13-yl acetate	474.62950		chebi:37581	chebi:47622		reaxys	9675367;	;formula	C28H42O6;	;pmid	21341710
chebi:4387				deltaline		Aconitane-6,10-diol, 20-ethyl-4-methyl-7,8-(methylenebis(oxy))-, 1,14,16-trimethoxy-, 6-acetate, (1-alpha,6-beta,14-alpha,16-beta)-	C27H41NO8	Eldeline	20-ethyl-10-hydroxy-1alpha,14alpha,16beta-trimethoxy-4-methyl-7,8-[methylenebis(oxy)]aconitan-6beta-yl acetate	InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16+,17+,18+,19+,20-,21+,22?,23+,24+,25-,26-,27-/m1/s1	[H][C@]12C[C@]3(O)[C@]([H])([C@H]1OC)[C@@]1(C[C@@H]2OC)OCO[C@@]11[C@@H](OC(C)=O)[C@]2([H])[C@@]4(C)CC[C@H](OC)[C@@]32C1N(CC)C4	507.61638	Delphelatine	Deltaline	DTTPWCNKTMQMTE-DZZCPBQSSA-N	Deltamine 6-acetate		chebi:47622	chebi:26878		kegg	C08679;	;formula	C27H41NO8;	;cas	6836-11-9;	;pmid	19566479	21523103;	;knapsack	C00001635;	;reaxys	67504
chebi:69907				Ieodomycin C		228.28480	C12H20O4	InChI=1S/C12H20O4/c1-10(13)7-5-3-2-4-6-8-11(14)9-12(15)16/h2,4,6,8,10-11,13-14H,3,5,7,9H2,1H3,(H,15,16)/b4-2+,8-6+/t10-,11-/m1/s1	LWHVEMXRYKVHKX-HKSGNEMOSA-N	(3S,4E,6E,11R)-3,11-dihydroxydodeca-4,6-dienoic acid	C[C@@H](O)CCC\\C=C\\C=C\\[C@@H](O)CC(O)=O				pmid	21699149;	;formula	C12H20O4
chebi:37649				purine ribonucleoside 2'-monophosphate		purine ribonucleoside 2'-monophosphates		chebi:26558	chebi:26397	chebi:37650		formula	
chebi:91650				7-chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2-one		C1C(=O)NC2=C(C=C(C=C2)Cl)C(S1)C3=CC=CC=C3Cl	324.226	KQEPIRKXSUIUTH-UHFFFAOYSA-N	InChI=1S/C15H11Cl2NOS/c16-9-5-6-13-11(7-9)15(20-8-14(19)18-13)10-3-1-2-4-12(10)17/h1-7,15H,8H2,(H,18,19)	C15H11Cl2NOS				lincs	LSM-1484;	;formula	C15H11Cl2NOS
chebi:37433				gulonolactone		gulonolactones		chebi:22302		formula	
chebi:38644				O-beta-D-glucosylzeatins				chebi:22798		formula	
chebi:124560				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		YADZZZBEYSXVSQ-QJMRKGMQSA-N	533.584	C28H34F3N3O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	InChI=1S/C28H34F3N3O4/c1-17-13-34(18(2)16-35)27(37)23-12-22(32-26(36)20-6-7-20)10-11-24(23)38-25(17)15-33(3)14-19-4-8-21(9-5-19)28(29,30)31/h4-5,8-12,17-18,20,25,35H,6-7,13-16H2,1-3H3,(H,32,36)/t17-,18-,25-/m1/s1				lincs	LSM-36002;	;formula	C28H34F3N3O4
chebi:89631				DG(24:1(15Z)/14:1(9Z)/0:0)		Diacylglycerol	C([C@@](COC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])O	Diglyceride	C41H76O5	1-Nervonoyl-2-myristoleoyl-sn-glycerol	DAG(24:1w9/14:1w5)	DAG(38:2)	DG(24:1n9/14:1n5)	(2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl (15Z)-tetracos-15-enoate	Diacylglycerol(24:1n9/14:1n5)	649.041	Diacylglycerol(24:1/14:1)	DAG(24:1n9/14:1n5)	DG(24:1/14:1)	DAG(24:1/14:1)	Diacylglycerol(24:1w9/14:1w5)	DG(24:1w9/14:1w5)	Diacylglycerol(38:2)	InChI=1S/C41H76O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-25-14-12-10-8-6-4-2/h10,12,16-17,39,42H,3-9,11,13-15,18-38H2,1-2H3/b12-10-,17-16-/t39-/m0/s1	DG(38:2)	ILTAUBZEJAXFMT-NGOVACPCSA-N		chebi:18035		hmdb	HMDB07821;	;pmid	20671299;	;formula	C41H76O5
chebi:24282				glucosyl hydroxycinnamic acid		glucosyl hydroxycinnamic acids		chebi:24688		formula	
chebi:88650				4-Methylpentadecane		C(CCCCCCCC(C)CCC)CCC	226.442	ODDVOCXSLXTIIU-UHFFFAOYSA-N	InChI=1S/C16H34/c1-4-6-7-8-9-10-11-12-13-15-16(3)14-5-2/h16H,4-15H2,1-3H3	C16H34	4-methylpentadecane		chebi:18310		hmdb	HMDB61855;	;pmid	24421258;	;formula	C16H34
chebi:92704				LSM-2887		C18H20N4O2S	InChI=1S/C18H20N4O2S/c1-3-20(4-2)14(23)11-22-13-8-6-5-7-12(13)15-16(22)17(24)21-9-10-25-18(21)19-15/h5-8H,3-4,9-11H2,1-2H3	356.444	YGWIIIVWDASCOQ-UHFFFAOYSA-N	CCN(CC)C(=O)CN1C2=CC=CC=C2C3=C1C(=O)N4CCSC4=N3				lincs	LSM-2887;	;formula	C18H20N4O2S
chebi:57922				coenzyme gamma-F420-2(5-)		C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O	768.55290	C29H31N5O18P	oxidized coenzyme F420	coenzyme gamma-F420-2 penta-anion	BEUZRXRCQLIWPE-NALJQGANSA-I	InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H8,30,31,32,33,35,38,39,40,42,43,44,45,46,47,48,49,50)/p-5/t12-,16-,17-,19-,20+,23-/m0/s1		chebi:35753		formula	C29H31N5O18P
chebi:83457				N(4)-acetylsulfamethazine		4-acetylamino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzenesulfonamide	LJKAKWDUZRJNPJ-UHFFFAOYSA-N	320.36700	InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)	N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}acetamide	C14H16N4O3S	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(C)n1		chebi:35358	chebi:22160		cas	100-90-3;	;reaxys	312779;	;formula	C14H16N4O3S
chebi:114052				(2S)-2-[(4S,5R)-8-(3-methoxyphenyl)-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C28H35N3O5S	InChI=1S/C28H35N3O5S/c1-20-16-31(21(2)19-32)37(33,34)28-9-8-24(23-6-5-7-25(14-23)35-4)15-26(28)36-27(20)18-30(3)17-22-10-12-29-13-11-22/h5-15,20-21,27,32H,16-19H2,1-4H3/t20-,21-,27-/m0/s1	525.662	RUWJTSGBQQPZMY-IZVMNLJQSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO		chebi:51683		lincs	LSM-25484;	;formula	C28H35N3O5S
chebi:84644				O-octadecanoyl-L-carnitine		427.66090	Acylcarnitine C18:0	O-octadecanoyl-(R)-carnitine	(R)-stearoylcarnitine	CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	Octadecanoylcarnitine	C25H49NO4	L-Stearoylcarnitine	(R)-octadecanoylcarnitine	O-octadecanoyl-R-carnitine	(-)-Stearoylcarnitine	(3R)-3-(octadecanoyloxy)-4-(trimethylazaniumyl)butanoate	InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3/t23-/m1/s1	Stearoylcarnitine	FNPHNLNTJNMAEE-HSZRJFAPSA-N	O-stearoyl-L-carnitine		chebi:75659	chebi:133445		hmdb	HMDB00848;	;formula	C25H49NO4;	;lipid_maps_instance	LMFA07070008;	;cas	1976-27-8;	;reaxys	7309670;	;pmid	20538056
chebi:98081				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide		GJVLYDQXVFQAHZ-ZLTNCQPASA-N	C23H28N2O7S	476.545	InChI=1S/C23H28N2O7S/c1-25(2)22(27)12-16-11-19-18-10-14(4-9-20(18)32-23(19)21(13-26)31-16)24-33(28,29)17-7-5-15(30-3)6-8-17/h4-10,16,19,21,23-24,26H,11-13H2,1-3H3/t16-,19-,21+,23+/m1/s1	CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)OC		chebi:35358		lincs	LSM-9460;	;formula	C23H28N2O7S
chebi:89413				PC(18:3(9Z,12Z,15Z)/24:1(15Z))		866.243	Lecithin	PC(18:3w3/24:1w9)	PC aa C42:4	1-a-Linolenoyl-2-nervonoyl-sn-glycero-3-phosphocholine	trimethyl(2-{[(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)azanium	GPCho(18:3/24:1)	PC(18:3/24:1)	Phosphatidylcholine(18:3/24:1)	PC(18:3n3/24:1n9)	Phosphatidylcholine(42:4)	GPCho(42:4)	C50H92NO8P	Phosphatidylcholine(18:3w3/24:1w9)	GPCho(18:3w3/24:1w9)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(42:4)	GPCho(18:3n3/24:1n9)	1-alpha-Linolenoyl-2-nervonoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:3n3/24:1n9)	TWBJVLQZDLTKLG-XRNMTXJFSA-N	InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-22,28,48H,6-8,10,12-14,16,18-19,23-27,29-47H2,1-5H3/b11-9-,17-15-,22-20-,28-21-/t48-/m1/s1		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08224;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H92NO8P;	;pmid	24023812
chebi:77951				versicolorin B(1-)		C18H11O7	versicolorin B	Oc1cc([O-])cc2C(=O)c3cc4O[C@H]5OCC[C@H]5c4c(O)c3C(=O)c12	BABJNKGTTYCTOO-ULCDLSAGSA-M	InChI=1S/C18H12O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h3-5,7,18-20,23H,1-2H2/p-1/t7-,18+/m0/s1	339.27630	(3aS,12aR)-4,6-dihydroxy-5,10-dioxo-2,3,3a,5,10,12a-hexahydroanthra[2,3-b]furo[3,2-d]furan-8-olate				formula	C18H11O7
chebi:95451				2-[(1R,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		C33H31FN2O7S	BHEWHBNGLCOXBN-SWADQOEESA-N	InChI=1S/C33H31FN2O7S/c34-22-8-13-27(14-9-22)44(39,40)36-23-10-15-30-28(16-23)29-17-26(42-31(20-37)33(29)43-30)18-32(38)35-19-21-6-11-25(12-7-21)41-24-4-2-1-3-5-24/h1-16,26,29,31,33,36-37H,17-20H2,(H,35,38)/t26-,29+,31+,33-/m0/s1	C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6	618.674		chebi:35618		lincs	LSM-6830;	;formula	C33H31FN2O7S
chebi:114267				N-[[5-[(4-chlorophenyl)methylthio]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline		450.986	PZNLVEHGEFJBAF-UHFFFAOYSA-N	InChI=1S/C24H23ClN4OS/c1-2-30-22-14-12-20(13-15-22)26-16-23-27-28-24(29(23)21-6-4-3-5-7-21)31-17-18-8-10-19(25)11-9-18/h3-15,26H,2,16-17H2,1H3	CCOC1=CC=C(C=C1)NCC2=NN=C(N2C3=CC=CC=C3)SCC4=CC=C(C=C4)Cl	C24H23ClN4OS				lincs	LSM-25727;	;formula	C24H23ClN4OS
chebi:68447				1,3-dimethyluric acid		Cn1c2[nH]c(=O)[nH]c2c(=O)n(C)c1=O	InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)	OTSBKHHWSQYEHK-UHFFFAOYSA-N	1,3-dimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione	oxytheophylline	C7H8N4O3	196.16340				pmid	22770225;	;hmdb	HMDB01857;	;formula	C7H8N4O3;	;cas	944-73-0;	;reaxys	193698;	;metacyc	CPD-14118
chebi:58268				UDP-N-acetyl-beta-D-mannosaminouronate(3-)		UDP-N-acetyl-beta-D-mannosaminouronate	InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8+,9-,10-,11+,12-,13+,14-,16+/m1/s1	CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O	618.31340	C17H22N3O18P2	DZOGQXKQLXAPND-GWOJABOKSA-K	UDP-N-acetyl-beta-D-mannosaminouronate trianion		chebi:63551		formula	C17H22N3O18P2
chebi:70184		chebi:31851		militarinone B		Militarinone B	CC[C@@H](C)C[C@@H](C)\\C=C(C)\\C=C\\C=C\\C(O)=C1/C(=O)NC(C(O)c2ccc(O)cc2)C1=O	InChI=1S/C26H33NO5/c1-5-16(2)14-18(4)15-17(3)8-6-7-9-21(29)22-25(31)23(27-26(22)32)24(30)19-10-12-20(28)13-11-19/h6-13,15-16,18,23-24,28-30H,5,14H2,1-4H3,(H,27,32)/b8-6+,9-7+,17-15+,22-21+/t16-,18-,23?,24?/m1/s1	C26H33NO5	NKHVQSJVSMTQID-YNUTZCEOSA-N	(3E)-5-[hydroxy-(4-hydroxyphenyl)methyl]-3-[(2E,4E,6E,8R,10R)-1-hydroxy-6,8,10-trimethyldodeca-2,4,6-trienylidene]pyrrolidine-2,4-dione	439.54390				kegg	C12334;	;pmid	21158423;	;formula	C26H33NO5
chebi:85331				dapdiamide		dapdiamides		chebi:46761		pmid	19807062	20041689
chebi:53480				N-acetyl-D-galactosaminitol		HPG-Beta2-N1	DWAICOVNOFPYLS-OSMVPFSASA-N	N-Acetylgalactosaminitol	2-acetamido-2-deoxy-D-galactitol	C8H17NO6	223.22370	CC(=O)N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)CO	GalNAc-ol	InChI=1S/C8H17NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h5-8,10-11,13-15H,2-3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1				cas	10486-91-6;	;beilstein	1727006;	;pmid	7061046	7297558	6034990	3371361	880947	208636	402940	18807179	23650604	3949914	1119137	486529	2817893	9606138	6593222	7225429	11964146;	;formula	C8H17NO6
chebi:121934				[4-(2-methylphenyl)-1-piperazinyl]-(4-nitrophenyl)methanethione		C18H19N3O2S	JWSRJFBZZLXWFB-UHFFFAOYSA-N	CC1=CC=CC=C1N2CCN(CC2)C(=S)C3=CC=C(C=C3)[N+](=O)[O-]	InChI=1S/C18H19N3O2S/c1-14-4-2-3-5-17(14)19-10-12-20(13-11-19)18(24)15-6-8-16(9-7-15)21(22)23/h2-9H,10-13H2,1H3	341.429				lincs	LSM-33377;	;formula	C18H19N3O2S
chebi:92470				N-[2-(3,4-diethoxyphenyl)ethyl]cyclohexanecarboxamide		InChI=1S/C19H29NO3/c1-3-22-17-11-10-15(14-18(17)23-4-2)12-13-20-19(21)16-8-6-5-7-9-16/h10-11,14,16H,3-9,12-13H2,1-2H3,(H,20,21)	319.439	C19H29NO3	XANOCOHCWKOETR-UHFFFAOYSA-N	CCOC1=C(C=C(C=C1)CCNC(=O)C2CCCCC2)OCC		chebi:35618		lincs	LSM-2587;	;formula	C19H29NO3
chebi:68012				nigrasin A		InChI=1S/C25H26O8/c1-12(2)7-8-24-15-6-5-13(26)9-17(15)33-25(24,30)22(29)20-18(32-24)11-16-14(21(20)28)10-19(27)23(3,4)31-16/h5-7,9,11,19,26-28,30H,8,10H2,1-4H3/t19-,24-,25-/m1/s1	(3R*,6aS,11bR)-3,5,6a,9-tetrahydroxy-2,2-dimethyl-11b-(3-methylbut-2-en-1-yl)-3,4,6a,11b-tetrahydro-2H,6H-[1]benzofuro[3,2-b]pyrano[3,2-g]chromen-6-one	CC(C)=CC[C@]12Oc3cc4OC(C)(C)[C@H](O)Cc4c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc21	C25H26O8	454.46910	ZLKLBRDQEVVKPJ-UKDVSSAZSA-N				pmid	21401118;	;formula	C25H26O8;	;reaxys	21444292
chebi:46479				3-\{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl\}-5-trifluoromethyl-1,2,4-oxadiazole		381.34915	C18H18F3N3O3	3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]-PHENYL}-5-TRIFLUOROMETHYL-[1,2,4]OXADIAZOLE	3-{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl}-5-(trifluoromethyl)-1,2,4-oxadiazole				pdbechem	W11;	;formula	C18H18F3N3O3
chebi:100131				1-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea		C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@H](CN(C)CC2=C(C=CC(=C2)F)F)OC	JTIGHJUHEGWKGG-DGGJZMOXSA-N	InChI=1S/C25H32F5N3O3/c1-16(23(36-4)14-32(3)13-18-11-20(26)7-10-22(18)27)12-33(17(2)15-34)24(35)31-21-8-5-19(6-9-21)25(28,29)30/h5-11,16-17,23,34H,12-15H2,1-4H3,(H,31,35)/t16-,17+,23+/m1/s1	C25H32F5N3O3	517.533				lincs	LSM-11510;	;formula	C25H32F5N3O3
chebi:119380				LSM-30829		InChI=1S/C30H40N4O4/c1-19(2)31-30(37)32(5)16-26-20(3)15-34(21(4)17-35)29(36)28-27(23-12-8-7-11-22(23)18-38-26)24-13-9-10-14-25(24)33(28)6/h7-14,19-21,26,35H,15-18H2,1-6H3,(H,31,37)/t20-,21+,26+/m0/s1	C30H40N4O4	OXCUXFUTEKJJPF-LZCXECNNSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC(C)C)C4=CC=CC=C4N2C)[C@H](C)CO	520.664		chebi:46867		lincs	LSM-30829;	;formula	C30H40N4O4
chebi:31876				Myxalamid S		419.598	CC(C)\\C=C(/C)[C@H](O)[C@H](C)\\C=C(C)\\C=C\\C(O)C\\C=C\\C=C(/C)C(=O)N[C@@H](C)CO	GADFOYPOADGIMS-NWAXCZKQSA-N	C25H41NO4	Myxalamid S	InChI=1S/C25H41NO4/c1-17(2)14-20(5)24(29)21(6)15-18(3)12-13-23(28)11-9-8-10-19(4)25(30)26-22(7)16-27/h8-10,12-15,17,21-24,27-29H,11,16H2,1-7H3,(H,26,30)/b9-8+,13-12+,18-15+,19-10+,20-14+/t21-,22+,23?,24+/m1/s1		chebi:29348		kegg	C12157;	;formula	C25H41NO4
chebi:4323				Daphnoline		C35H36N2O6	COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6NCCc7cc(OC)c(Oc(c1O)c23)cc67)ccc5O)cc4	580.671	Daphnoline	InChI=1S/C35H36N2O6/c1-37-13-11-23-18-32(41-3)34(39)35-33(23)27(37)15-20-4-7-24(8-5-20)42-29-16-21(6-9-28(29)38)14-26-25-19-31(43-35)30(40-2)17-22(25)10-12-36-26/h4-9,16-19,26-27,36,38-39H,10-15H2,1-3H3/t26-,27+/m1/s1	AKGWXHYTRBFUAD-SXOMAYOGSA-N				cas	479-36-7;	;kegg	C09418;	;knapsack	C00001844;	;formula	C35H36N2O6
chebi:102172				2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-phenylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide		InChI=1S/C27H33N3O6/c1-30-22-10-9-20(16-25(31)28-12-13-34-2)36-24(22)17-35-23-11-8-19(15-21(23)27(30)33)29-26(32)14-18-6-4-3-5-7-18/h3-8,11,15,20,22,24H,9-10,12-14,16-17H2,1-2H3,(H,28,31)(H,29,32)/t20-,22-,24-/m1/s1	C27H33N3O6	CUJGJHGFROPBKV-KIFXHHALSA-N	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CC=C4)CC(=O)NCCOC	495.568		chebi:22160		lincs	LSM-13530;	;formula	C27H33N3O6
chebi:116470				3-ethyl-5-[[2-methyl-4-(4-morpholinyl)phenyl]methylidene]thiazolidine-2,4-dione		CCN1C(=O)C(=CC2=C(C=C(C=C2)N3CCOCC3)C)SC1=O	332.419	C17H20N2O3S	INDDLKMOXVTJBT-UHFFFAOYSA-N	InChI=1S/C17H20N2O3S/c1-3-19-16(20)15(23-17(19)21)11-13-4-5-14(10-12(13)2)18-6-8-22-9-7-18/h4-5,10-11H,3,6-9H2,1-2H3				lincs	LSM-27924;	;formula	C17H20N2O3S
chebi:32279				urdamycin A		InChI=1S/C43H56O17/c1-18-25(44)8-10-32(55-18)60-43-30(46)16-41(5,52)17-42(43,53)13-12-24-35(43)40(51)23-7-6-22(38(49)34(23)39(24)50)28-15-29(37(48)21(4)54-28)59-31-11-9-27(19(2)56-31)58-33-14-26(45)36(47)20(3)57-33/h6-7,12-13,18-21,25-29,31-33,36-37,44-45,47-49,52-53H,8-11,14-17H2,1-5H3/t18-,19-,20+,21+,25-,26+,27-,28+,29+,31-,32-,33-,36+,37+,41-,42-,43-/m0/s1	844.89454	Urdamycin A	Kerriamycin B	FJSYXNOFZQFOAN-FXPMUEKOSA-N	C43H56O17	C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C=CC1=C2C(=O)c2ccc([C@H]3C[C@@H](O[C@H]4CC[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](C)O4)[C@H](O)[C@@H](C)O3)c(O)c2C1=O	(1R)-1,5-anhydro-2,6-dideoxy-3-O-{(2S,5S,6S)-5-[(2,6-dideoxy-beta-D-arabino-hexopyranosyl)oxy]-6-methyltetrahydro-2H-pyran-2-yl}-1-[(3R,4aR,12bS)-3,4a,8-trihydroxy-12b-{[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydrobenzo[a]anthracen-9-yl]-D-arabino-hexitol				beilstein	3584862;	;kegg	C12413;	;formula	C43H56O17;	;cas	98474-21-6;	;pmid	12512084	2925521	10658661	7592377;	;knapsack	C00017825
chebi:70375				kamebacetal A		[H][C@]12CC[C@]3([H])[C@]([C@@H]1O)([C@H]1C[C@]4([H])C(C)(C)CC[C@H](O)[C@@]34[C@@H](OC)O1)C(=O)C2=C	HZXIWBLGRBHNQF-ZVXCJKLWSA-N	C21H30O5	InChI=1S/C21H30O5/c1-10-11-5-6-12-20-13(19(2,3)8-7-14(20)22)9-15(26-18(20)25-4)21(12,16(10)23)17(11)24/h11-15,17-18,22,24H,1,5-9H2,2-4H3/t11-,12+,13-,14+,15-,17-,18+,20-,21+/m1/s1	362.45990				pmid	20949916;	;formula	C21H30O5
chebi:129953				(6R,7R,8R)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		VCUIMTGMOAETOU-JAXLGGSGSA-N	C23H22N4O3	C1CC1C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=NC=CN=C5	InChI=1S/C23H22N4O3/c28-14-20-22(17-7-5-16(6-8-17)4-3-15-1-2-15)19-12-26(13-21(29)27(19)20)23(30)18-11-24-9-10-25-18/h5-11,15,19-20,22,28H,1-2,12-14H2/t19-,20-,22+/m0/s1	402.447				lincs	LSM-41504;	;formula	C23H22N4O3
chebi:3293				caffeic acid 3-glucoside		(2E)-3-[3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl]prop-2-enoic acid	C15H18O9	Caffeic acid 3-glucoside	InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15-/m1/s1	OC[C@H]1O[C@@H](Oc2cc(\\C=C\\C(O)=O)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O	QOPSZFXPZWQLOG-VHCZEJTMSA-N	342.29800		chebi:24689	chebi:22798		cas	24959-81-7;	;kegg	C10431;	;knapsack	C00002716;	;reaxys	20500198;	;formula	C15H18O9
chebi:126149				[(2S,3S)-3-phenyl-1-(3-pyridinylmethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol		InChI=1S/C21H24F3N3O/c22-21(23,24)8-10-26-14-20(15-26)19(17-6-2-1-3-7-17)18(13-28)27(20)12-16-5-4-9-25-11-16/h1-7,9,11,18-19,28H,8,10,12-15H2/t18-,19+/m1/s1	DTGNUWWJEOCQPO-MOPGFXCFSA-N	C1C2(CN1CCC(F)(F)F)[C@H]([C@H](N2CC3=CN=CC=C3)CO)C4=CC=CC=C4	C21H24F3N3O	391.431				lincs	LSM-37716;	;formula	C21H24F3N3O
chebi:87385				3,4-bis(methoxycarbonyl)benzoic acid		benzene-1,2,4-tricarboxylic acid-1,2-dimethyl ester	C1=CC(=CC(C(OC)=O)=C1C(OC)=O)C(O)=O	3,4-bis(methoxycarbonyl)benzoic acid	C11H10O6	KUQGJFOIULVBKJ-UHFFFAOYSA-N	InChI=1S/C11H10O6/c1-16-10(14)7-4-3-6(9(12)13)5-8(7)11(15)17-2/h3-5H,1-2H3,(H,12,13)	238.194		chebi:36054	chebi:22723		chemspider	530275;	;reaxys	3354589;	;formula	C11H10O6
chebi:69233				caerulomycinamide		COc1cc(nc(c1)-c1ccccn1)C(N)=O	InChI=1S/C12H11N3O2/c1-17-8-6-10(9-4-2-3-5-14-9)15-11(7-8)12(13)16/h2-7H,1H3,(H2,13,16)	GGOIWQPOOKIKRW-UHFFFAOYSA-N	229.23460	C12H11N3O2	4-methoxy-[2,2']bipyridinyl-6-carboxylic acid amide	4-methoxy-2,2'-bipyridine-6-carboxamide		chebi:35618	chebi:25529		pmid	21770434;	;formula	C12H11N3O2;	;reaxys	524935
chebi:90253				4-nitrophenyl alpha-L-fucoside		4-Nitrophenylfucoside	InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-4-2-7(3-5-8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12-/m0/s1	O1[C@H]([C@H]([C@H]([C@@H]([C@@H]1OC=2C=CC(=CC2)[N+]([O-])=O)O)O)O)C	p-nitrophenyl alpha-L-fucoside	C12H15NO7	4-nitrophenyl 6-deoxy-alpha-L-galactopyranoside	4-nitrophenyl alpha-L-fucopyranoside	285.250	p-Nitrophenyl 6-deoxy-alpha-L-galactopyranoside	YILIDCGSXCGACV-SQKFTNEHSA-N		chebi:28349		cas	10231-84-2;	;reaxys	89535;	;formula	C12H15NO7
chebi:72951				N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate(2-)		VNLUYZYZRAWLHI-NGFQHRJXSA-L	Nc1nc2NCC(CNc3ccc(cc3)[C@@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)=Nc2c(=O)[nH]1	480.36850	C18H21N6O8P	(1S)-1-(4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)-1,4-anhydro-5-O-phosphonato-D-ribitol	InChI=1S/C18H23N6O8P/c19-18-23-16-12(17(27)24-18)22-10(6-21-16)5-20-9-3-1-8(2-4-9)15-14(26)13(25)11(32-15)7-31-33(28,29)30/h1-4,11,13-15,20,25-26H,5-7H2,(H2,28,29,30)(H4,19,21,23,24,27)/p-2/t11-,13-,14-,15+/m1/s1	N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate				metacyc	CPD-10766;	;formula	C18H21N6O8P;	;pmid	10426953
chebi:97111				1-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C22H36N4O4/c1-14(2)23-22(28)24-17-8-9-18-19(10-17)30-13-16(4)25(5)11-15(3)20(29-7)12-26(6)21(18)27/h8-10,14-16,20H,11-13H2,1-7H3,(H2,23,24,28)/t15-,16-,20+/m0/s1	AADVJQLQUVDEBP-TWOQFEAHSA-N	C22H36N4O4	420.546	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-8490;	;formula	C22H36N4O4
chebi:125124				4-[4-[(1S,5R)-3-(4-oxazolylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile		356.421	InChI=1S/C22H20N4O/c23-9-15-1-3-16(4-2-15)17-5-7-18(8-6-17)22-20-11-26(12-21(22)25-20)10-19-13-27-14-24-19/h1-8,13-14,20-22,25H,10-12H2/t20-,21+,22?	C22H20N4O	ZIYBKRPCCDRZAD-CBQGHPETSA-N	C1[C@@H]2C([C@@H](N2)CN1CC3=COC=N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N		chebi:18379		lincs	LSM-36586;	;formula	C22H20N4O
chebi:35606		chebi:35587	chebi:8369		precocene II		Precocene II	Precocen 2	Ageratochromene	C13H16O3	InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3	COc1cc2OC(C)(C)C=Cc2cc1OC	Precocene 2	220.26434	6,7-Dimethoxy-2,2-dimethyl2H-1-benzopyran	6,7-dimethoxy-2,2-dimethyl-2H-chromene	6,7-Dimethoxy-2,2-dimethyl-2H-benzo(b)pyran	PRICOCENE II	PTIDGSWTMLSGAH-UHFFFAOYSA-N				cas	644-06-4;	;beilstein	160683;	;kegg	C09018;	;knapsack	C00002440;	;formula	C13H16O3	220.26434
chebi:75227				sodium metaborate		NVIFVTYDZMXWGX-UHFFFAOYSA-N	NaBO2	Sodium borate	65.80000	InChI=1S/BO2.Na/c2-1-3;/q-1;+1	BNaO2	[Na+].[O-]B=O	Boric acid, monosodium salt				cas	7775-19-1;	;reaxys	11343079;	;formula	BNaO2
chebi:84010				(R)-prothioconazole		O[C@](Cc1ccccc1Cl)(Cn1nc[nH]c1=S)C1(Cl)CC1	2-[(2R)-2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2-dihydro-3H-1,2,4-triazole-3-thione	InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)/t14-/m1/s1	MNHVNIJQQRJYDH-CQSZACIVSA-N	344.25900	C14H15Cl2N3OS		chebi:84008		formula	C14H15Cl2N3OS
chebi:1683				3F-alpha-D-Galactosylraffinose		InChI=1S/C24H42O21/c25-1-6-10(29)14(33)17(36)21(40-6)39-4-9-12(31)16(35)19(38)23(42-9)45-24(5-28)20(13(32)8(3-27)44-24)43-22-18(37)15(34)11(30)7(2-26)41-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22-,23-,24+/m1/s1	666.579	ZJTKROCMWYBRPX-DFMCVVGJSA-N	3F-alpha-D-Galactosylraffinose	OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	C24H42O21				cas	546-35-0;	;kegg	C03989;	;formula	C24H42O21
chebi:112604				1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea		InChI=1S/C24H33F3N6O4/c1-16-12-32(17(2)14-34)22(35)8-5-9-33-20(11-28-30-33)15-37-21(16)13-31(3)23(36)29-19-7-4-6-18(10-19)24(25,26)27/h4,6-7,10-11,16-17,21,34H,5,8-9,12-15H2,1-3H3,(H,29,36)/t16-,17-,21-/m1/s1	526.553	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@H](C)CO	C24H33F3N6O4	IQZUEXURVFCKFC-CBGDNZLLSA-N		chebi:24995		lincs	LSM-24014;	;formula	C24H33F3N6O4
chebi:106935				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		595.793	XEPWKRSQLBTXFU-FPZRTEDSSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)S(=O)(=O)C	C30H49N3O7S	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23+,28-/m0/s1		chebi:24995		lincs	LSM-18289;	;formula	C30H49N3O7S
chebi:92224				3,5-diamino-N-[amino-[(2,4-dichlorophenyl)methylimino]methyl]-6-chloro-2-pyrazinecarboxamide		C1=CC(=C(C=C1Cl)Cl)CN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N	YVELSDDXFCIBLA-UHFFFAOYSA-N	InChI=1S/C13H12Cl3N7O/c14-6-2-1-5(7(15)3-6)4-20-13(19)23-12(24)8-10(17)22-11(18)9(16)21-8/h1-3H,4H2,(H4,17,18,22)(H3,19,20,23,24)	388.640	C13H12Cl3N7O		chebi:37622		lincs	LSM-2270;	;formula	C13H12Cl3N7O
chebi:108854				N-[[(2S,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide		InChI=1S/C25H35N3O5S/c1-17-10-12-20(13-11-17)34(31,32)27(6)15-23-18(2)14-28(19(3)16-29)25(30)21-8-7-9-22(26(4)5)24(21)33-23/h7-13,18-19,23,29H,14-16H2,1-6H3/t18-,19+,23-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO	489.630	C25H35N3O5S	ANXKOFDVDMSSFK-SELNLUPBSA-N		chebi:35358		lincs	LSM-20253;	;formula	C25H35N3O5S
chebi:113562				1-[[(2R,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)F)[C@H](C)CO	472.553	InChI=1S/C25H33FN4O4/c1-16-13-30(17(2)15-31)24(32)21-12-20(28(3)4)10-11-22(21)34-23(16)14-29(5)25(33)27-19-8-6-18(26)7-9-19/h6-12,16-17,23,31H,13-15H2,1-5H3,(H,27,33)/t16-,17-,23+/m1/s1	C25H33FN4O4	FXKMHYTYNRWQSP-QZMQVMSPSA-N				lincs	LSM-24994;	;formula	C25H33FN4O4
chebi:111433				[5-(2-furanyl)-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinyl]-[4-(2-pyridinyl)-1-piperazinyl]methanone		442.395	C1CN(CCN1C2=CC=CC=N2)C(=O)C3=NN4C(=CC(=NC4=C3)C5=CC=CO5)C(F)(F)F	KQWJKFSJSPRXBB-UHFFFAOYSA-N	C21H17F3N6O2	InChI=1S/C21H17F3N6O2/c22-21(23,24)17-12-14(16-4-3-11-32-16)26-19-13-15(27-30(17)19)20(31)29-9-7-28(8-10-29)18-5-1-2-6-25-18/h1-6,11-13H,7-10H2				lincs	LSM-22889;	;formula	C21H17F3N6O2
chebi:119575				N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridinecarboxamide		WYRLQFCCGHRJLO-WENCSYSZSA-N	563.667	InChI=1S/C30H33N3O6S/c1-21-18-33(22(2)20-34)40(36,37)29-15-12-24(9-8-23-10-13-25(38-4)14-11-23)17-27(29)39-28(21)19-32(3)30(35)26-7-5-6-16-31-26/h5-7,10-17,21-22,28,34H,18-20H2,1-4H3/t21-,22+,28+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)C4=CC=CC=N4)[C@@H](C)CO	C30H33N3O6S		chebi:25529		lincs	LSM-31021;	;formula	C30H33N3O6S
chebi:68978				Biexcisusin D, (rel)-		[H][C@]12C[C@H](OC(C)=O)[C@]3([H])[C@@](C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]34C)OC(C)=O)(C1)C(=O)O[C@]1(CCC2=O)C(=O)[C@@]23CC(=O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]4(C)[C@]2([H])[C@H](C[C@@]1([H])C3)OC(C)=O)OC(C)=O	C48H66O16	899.02800	NAPTWLIZMNEUSP-KCHFDYNQSA-N	InChI=1S/C48H66O16/c1-21(49)60-30-13-25-17-47(20-29(55)37-43(7,8)35(63-24(4)52)16-33(57)45(37,10)39(30)47)41(59)64-48(12-11-27(25)53)26-14-31(61-22(2)50)38-44(9)32(56)15-34(62-23(3)51)42(5,6)36(44)28(54)19-46(38,18-26)40(48)58/h25-26,29-39,55-57H,11-20H2,1-10H3/t25-,26-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,44+,45+,46-,47-,48-/m0/s1				pmid	22066578;	;formula	C48H66O16
chebi:69296				Swerilactone L, (rel)-		InChI=1S/C12H14O5/c1-6(13)5-9-10-8(3-4-16-12(10)15)11(14)7(2)17-9/h7,9H,3-5H2,1-2H3/t7-,9-/m0/s1	rel-(1S,3S)-3-methyl-1-(2-oxopropyl)-5,6-dihydro-1H-pyrano[3,4-c]pyran-4,8-dione	C12H14O5	238.23660	YUSMWIJHTGHEPG-CBAPKCEASA-N	C[C@@H]1O[C@@H](CC(C)=O)C2=C(CCOC2=O)C1=O				pmid	21823575;	;formula	C12H14O5
chebi:111518				2,6-octadiene		InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-6H,7-8H2,1-2H3	C(CC=CC)C=CC	110.197	LAGGTOBQMQHXON-UHFFFAOYSA-N	octa-2,6-diene	1,6-Dimethyldiallyl	C8H14				cas	4974-27-0;	;reaxys	1732806;	;formula	C8H14
chebi:95303				4-methoxy-N1,N3-bis(3-pyridinyl)benzene-1,3-dicarboxamide		InChI=1S/C19H16N4O3/c1-26-17-7-6-13(18(24)22-14-4-2-8-20-11-14)10-16(17)19(25)23-15-5-3-9-21-12-15/h2-12H,1H3,(H,22,24)(H,23,25)	NZEIEILKCCXLHY-UHFFFAOYSA-N	C19H16N4O3	348.356	COC1=C(C=C(C=C1)C(=O)NC2=CN=CC=C2)C(=O)NC3=CN=CC=C3		chebi:22702		lincs	LSM-6654;	;formula	C19H16N4O3
chebi:114957				N-[4-(dimethylamino)phenyl]-3-(5-methyl-2-furanyl)-2-propenamide		C16H18N2O2	InChI=1S/C16H18N2O2/c1-12-4-9-15(20-12)10-11-16(19)17-13-5-7-14(8-6-13)18(2)3/h4-11H,1-3H3,(H,17,19)	QSWMESJMZAVPMY-UHFFFAOYSA-N	270.327	CC1=CC=C(O1)C=CC(=O)NC2=CC=C(C=C2)N(C)C		chebi:13248		lincs	LSM-26419;	;formula	C16H18N2O2
chebi:35984				7-oxo monocarboxylic acid anion		7-oxo monocarboxylic acid anions		chebi:35902		
chebi:83235				beta-D-galactosyl-(1<->1')-sphinganine		FIFSBOWKHSUGDL-ZTJQIGGLSA-N	CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	C24H49NO7	463.64840	(2S,3R)-2-amino-3-hydroxyoctadecyl beta-D-galactopyranoside	InChI=1S/C24H49NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h18-24,26-30H,2-17,25H2,1H3/t18-,19+,20+,21-,22-,23+,24+/m0/s1	dihydropsychosine				pmid	13810623;	;formula	C24H49NO7;	;reaxys	39339
chebi:95597				(8S,9S)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C23H35N5O4/c1-17-12-27(18(2)15-29)23(31)5-4-10-28-20(11-24-25-28)16-32-22(17)14-26(3)13-19-6-8-21(30)9-7-19/h6-9,11,17-18,22,29-30H,4-5,10,12-16H2,1-3H3/t17-,18+,22+/m0/s1	C23H35N5O4	445.556	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)O)[C@H](C)CO	QPXXSBPXMIWUTR-NJNPRVFISA-N		chebi:24995		lincs	LSM-6976;	;formula	C23H35N5O4
chebi:126215				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide		588.781	FGYBIZORLGBRKO-PHLCOOFXSA-N	C35H48N4O4	InChI=1S/C35H48N4O4/c1-24-19-39(25(2)23-40)35(42)18-27-16-29(36-34(41)17-28-21-38(4)31-13-9-8-12-30(28)31)14-15-32(27)43-33(24)22-37(3)20-26-10-6-5-7-11-26/h8-9,12-16,21,24-26,33,40H,5-7,10-11,17-20,22-23H2,1-4H3,(H,36,41)/t24-,25-,33+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)CC5CCCCC5)[C@H](C)CO				lincs	LSM-37782;	;formula	C35H48N4O4
chebi:95554				LSM-6933		C25H32FN3O5S	InChI=1S/C25H32FN3O5S/c1-5-7-19-10-11-24-22(12-19)34-23(17(2)14-29(18(3)16-30)35(24,32)33)15-28(4)25(31)27-21-9-6-8-20(26)13-21/h5-13,17-18,23,30H,14-16H2,1-4H3,(H,27,31)/t17-,18-,23-/m1/s1	505.604	PICQTSXUFYQQHP-PMAPCBKXSA-N	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)NC3=CC(=CC=C3)F)C)[C@H](C)CO				lincs	LSM-6933;	;formula	C25H32FN3O5S
chebi:117035				2-[[(3-amino-4-carbamoyl-5-cyclohexylimino-2H-thiophen-2-yl)-oxomethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester		C22H28N4O4S2	COC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3C(=C(C(=NC4CCCCC4)S3)C(=O)N)N	InChI=1S/C22H28N4O4S2/c1-30-22(29)14-12-9-5-6-10-13(12)31-20(14)26-19(28)17-16(23)15(18(24)27)21(32-17)25-11-7-3-2-4-8-11/h11,17H,2-10,23H2,1H3,(H2,24,27)(H,26,28)	BSBMHYJURPIVPA-UHFFFAOYSA-N	476.615				lincs	LSM-28483;	;formula	C22H28N4O4S2
chebi:121239				LSM-32682		CCOC(=O)C1=C(SC(=C1C)C(=O)C)NC(=O)CSC2=[NH+]C3=C(C4=C(N3)C=CC(=C4)F)N=N2	488.538	ARSWWWGWBZMJEK-UHFFFAOYSA-O	C21H19FN5O4S2	InChI=1S/C21H18FN5O4S2/c1-4-31-20(30)15-9(2)17(10(3)28)33-19(15)24-14(29)8-32-21-25-18-16(26-27-21)12-7-11(22)5-6-13(12)23-18/h5-7H,4,8H2,1-3H3,(H,24,29)(H,23,25,27)/p+1				lincs	LSM-32682;	;formula	C21H19FN5O4S2
chebi:53759				trielaidin		propane-1,2,3-triyl (9E,9'E,9''E)tris-octadec-9-enoate	(E,E,E)-9-Octadecenoic acid, 1,2,3-propanetriyl ester	CCCCCCCC\\C=C\\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\\C=C\\CCCCCCCC)OC(=O)CCCCCCC\\C=C\\CCCCCCCC	(9E,9'E,9''E)-9-Octadecenoic acid, 1,2,3-propanetriyl ester	InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25+,29-26+,30-27+	C57H104O6	Glycerol trielaidate	885.43210	propane-1,2,3-triyl tris[(9E)-octadec-9-enoate]	Trielaidoylglycerol	PHYFQTYBJUILEZ-WUOFIQDXSA-N		chebi:17855		cas	537-39-3;	;beilstein	1718693;	;formula	C57H104O6
chebi:107865				4-(1-benzotriazolyl)-5-(2-methoxyphenoxy)benzene-1,2-dicarbonitrile		InChI=1S/C21H13N5O2/c1-27-19-8-4-5-9-20(19)28-21-11-15(13-23)14(12-22)10-18(21)26-17-7-3-2-6-16(17)24-25-26/h2-11H,1H3	ZDUPMKPVDRTDCV-UHFFFAOYSA-N	COC1=CC=CC=C1OC2=C(C=C(C(=C2)C#N)C#N)N3C4=CC=CC=C4N=N3	367.361	C21H13N5O2		chebi:35618		lincs	LSM-19242;	;formula	C21H13N5O2
chebi:28049		chebi:460	chebi:18826		(alpha-D-mannosyl)2-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol		(alpha-D-mannosyl)2-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol	(alpha-D-Mannosyl)2-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol		chebi:18341		kegg	C05862
chebi:94687				(6R,7R)-3-(carbamoyloxymethyl)-7-[[2-(2-furanyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		C16H16N4O8S	CON=C(C1=CC=CO1)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O	InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/t10-,14-/m1/s1	JFPVXVDWJQMJEE-QMTHXVAHSA-N	424.387		chebi:23066	chebi:23003		lincs	LSM-5725;	;formula	C16H16N4O8S
chebi:100750				LSM-12124		531.644	InChI=1S/C31H37N3O5/c1-21-17-34(22(2)19-35)30(36)28-15-8-7-14-27(28)26-13-6-5-10-23(26)20-39-29(21)18-33(3)31(37)32-24-11-9-12-25(16-24)38-4/h5-16,21-22,29,35H,17-20H2,1-4H3,(H,32,37)/t21-,22-,29-/m0/s1	WYYHNXRAZIWUBG-SYZUXVNWSA-N	C31H37N3O5	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@@H](C)CO				lincs	LSM-12124;	;formula	C31H37N3O5
chebi:81374				alpha-Allokainic acid		InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7-,9-/m0/s1	CC(=C)[C@@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O	VLSMHEGGTFMBBZ-ZKWXMUAHSA-N	C10H15NO4	213.23040		chebi:35692		cas	4071-39-0;	;kegg	C17904;	;formula	C10H15NO4
chebi:123283				2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]thio]-1-(4-phenyl-1-piperazinyl)ethanone		AAQJAJYYYBNGNE-UHFFFAOYSA-N	CC1=CC=C(C=C1)C2=NN=C(O2)SCC(=O)N3CCN(CC3)C4=CC=CC=C4	InChI=1S/C21H22N4O2S/c1-16-7-9-17(10-8-16)20-22-23-21(27-20)28-15-19(26)25-13-11-24(12-14-25)18-5-3-2-4-6-18/h2-10H,11-15H2,1H3	394.492	C21H22N4O2S				lincs	LSM-34725;	;formula	C21H22N4O2S
chebi:78496				mastoparan		MASXKPLGZRMBJF-MVSGICTGSA-N	CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(N)=O	INLKALAALAKKIL-NH2	InChI=1S/C70H131N19O15/c1-17-40(11)55(75)69(103)88-53(35-54(74)90)68(102)87-52(34-39(9)10)67(101)83-46(25-19-22-28-71)62(96)78-45(16)61(95)86-50(32-37(5)6)65(99)79-42(13)58(92)77-43(14)60(94)85-51(33-38(7)8)66(100)80-44(15)59(93)81-47(26-20-23-29-72)63(97)82-48(27-21-24-30-73)64(98)89-56(41(12)18-2)70(104)84-49(57(76)91)31-36(3)4/h36-53,55-56H,17-35,71-73,75H2,1-16H3,(H2,74,90)(H2,76,91)(H,77,92)(H,78,96)(H,79,99)(H,80,100)(H,81,93)(H,82,97)(H,83,101)(H,84,104)(H,85,94)(H,86,95)(H,87,102)(H,88,103)(H,89,98)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,55-,56-/m0/s1	C70H131N19O15	Ile-Asn-Leu-Lys-Ala-Leu-Ala-Ala-Leu-Ala-Lys-Lys-Ile-Leu-NH2	L-isoleucyl-L-asparaginyl-L-leucyl-L-lysyl-L-alanyl-L-leucyl-L-alanyl-L-alanyl-L-leucyl-L-alanyl-L-lysyl-L-lysyl-L-isoleucyl-L-leucinamide	1478.90740	Mast cell degranulating peptide (Vespula lewisii)		chebi:78506		wikipedia	Mastoparan;	;cas	72093-21-1;	;kegg	C15947;	;pmid	16714348	540362	23463512	2204429	2175826	2044701;	;formula	C70H131N19O15
chebi:111897				2-methoxy-N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C	C21H33N3O5	GMHRVVGQOPSCBZ-ZRGWGRIASA-N	InChI=1S/C21H33N3O5/c1-14-10-23(3)15(2)12-29-18-8-7-16(22-20(25)13-27-5)9-17(18)21(26)24(4)11-19(14)28-6/h7-9,14-15,19H,10-13H2,1-6H3,(H,22,25)/t14-,15+,19-/m1/s1	407.505		chebi:24995		lincs	LSM-23310;	;formula	C21H33N3O5
chebi:111869				4-chloro-N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		PRLREIFIMPFNBP-YGKZAACZSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C	C24H32ClN3O5S	510.048	InChI=1S/C24H32ClN3O5S/c1-16-13-27(3)17(2)15-33-22-11-8-19(12-21(22)24(29)28(4)14-23(16)32-5)26-34(30,31)20-9-6-18(25)7-10-20/h6-12,16-17,23,26H,13-15H2,1-5H3/t16-,17+,23+/m0/s1		chebi:24995		lincs	LSM-23282;	;formula	C24H32ClN3O5S
chebi:71455				3-hydroxyicosanoyl-CoA(4-)		3-hydroxyeicosanoyl-CoA(4-)	3-hydroxyicosanoyl-coenzyme A(4-)	1074.01700	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyicosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	KNSVYMFEJLUJST-MJMSVFGZSA-J	C41H70N7O18P3S	3-hydroxyeicosanoyl-coenzyme A(4-)	3-hydroxyicosanoyl-CoA	InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/t29?,30-,34-,35-,36+,40-/m1/s1	CCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:84948	chebi:83139	chebi:65102		formula	C41H70N7O18P3S
chebi:127714				1-[(1S,2aR,8bR)-1-(hydroxymethyl)-4-[(4-methoxyphenyl)-oxomethyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-(2-pyridinyl)ethanone		InChI=1S/C26H25N3O4/c1-33-19-11-9-17(10-12-19)26(32)28-15-22-25(20-7-2-3-8-21(20)28)23(16-30)29(22)24(31)14-18-6-4-5-13-27-18/h2-13,22-23,25,30H,14-16H2,1H3/t22-,23+,25+/m0/s1	443.495	COC1=CC=C(C=C1)C(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)CC4=CC=CC=N4)CO)C5=CC=CC=C52	C26H25N3O4	DGLFMVGGHBCJKX-JBRSBNLGSA-N				lincs	LSM-39271;	;formula	C26H25N3O4
chebi:29026		chebi:5844	chebi:27246		urobilinogen		I-Urobilinogen	2,17-diethyl-3,7,13,18-tetramethyl-1,19-dioxo-1,4,5,10,15,16,19,22,23,24-decahydro-21H-biline-8,12-dipropanoic acid	OBHRVMZSZIDDEK-UHFFFAOYSA-N	mesobilirubinogen IXalpha	InChI=1S/C33H44N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)	Urobilinogen	8,12-bis(2-carboxyethyl)-3,18-diethyl-2,7,13,17-tetramethylbilane-1,19(4H,16H)-dione	C33H44N4O6	Mesobilirubinogen	CCC1=C(C)C(=O)NC1Cc1[nH]c(Cc2[nH]c(CC3NC(=O)C(CC)=C3C)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C	urobilinogen IXalpha	2,17-diethyl-1,4,5,10,15,16,19,22,23,24-decahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid	592.72582				cas	14684-37-8;	;kegg	C05790;	;hmdb	HMDB04158;	;formula	C33H44N4O6;	;beilstein	75461;	;reaxys	75461;	;pmid	21614935	24709296	24714521
chebi:25475				naphthalene-2,6-disulfonate(2-)		286.28304	C10H6O6S2	InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)/p-2	FITZJYAVATZPMJ-UHFFFAOYSA-L	naphthalene-2,6-disulfonate	[O-]S(=O)(=O)c1ccc2cc(ccc2c1)S([O-])(=O)=O	2,6-naphthalenedisulfonate		chebi:25470		beilstein	3625329;	;um-bbd_compid	c0319;	;gmelin	334485;	;formula	C10H6O6S2
chebi:84871				omega-hydroxytritriacontanoic acid		510.87530	InChI=1S/C33H66O3/c34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(35)36/h34H,1-32H2,(H,35,36)	C33H66O3	OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	33-hydroxytritriacontanoic acid	AQDOCDYUAFFGSN-UHFFFAOYSA-N		chebi:10615		reaxys	14928100;	;formula	C33H66O3
chebi:104970				6-phenyl-5-(1-piperidinyl)-2-prop-2-enyl-3-pyridazinone		C18H21N3O	InChI=1S/C18H21N3O/c1-2-11-21-17(22)14-16(20-12-7-4-8-13-20)18(19-21)15-9-5-3-6-10-15/h2-3,5-6,9-10,14H,1,4,7-8,11-13H2	C=CCN1C(=O)C=C(C(=N1)C2=CC=CC=C2)N3CCCCC3	CUXLJZCGLQCOFH-UHFFFAOYSA-N	295.380				lincs	LSM-16333;	;formula	C18H21N3O
chebi:128875				(3-fluorophenyl)-[(8S,9S,10S)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		InChI=1S/C29H33FN2O3/c30-24-7-5-6-23(18-24)28(34)31-16-3-4-17-32-25(19-31)27(26(32)20-33)22-10-8-21(9-11-22)12-15-29(35)13-1-2-14-29/h5-11,18,25-27,33,35H,1-4,13-14,16-17,19-20H2/t25-,26-,27+/m1/s1	OEVUOILLXMHDGY-PFBJBMPXSA-N	C29H33FN2O3	476.583	C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5=CC(=CC=C5)F)O				lincs	LSM-40427;	;formula	C29H33FN2O3
chebi:121043				2-(2,4-dichlorophenoxy)acetic acid [[amino(2-pyridinyl)methylidene]amino] ester		C14H11Cl2N3O3	InChI=1S/C14H11Cl2N3O3/c15-9-4-5-12(10(16)7-9)21-8-13(20)22-19-14(17)11-3-1-2-6-18-11/h1-7H,8H2,(H2,17,19)	C1=CC=NC(=C1)C(=NOC(=O)COC2=C(C=C(C=C2)Cl)Cl)N	AAYBTXIBUFVFKT-UHFFFAOYSA-N	340.162		chebi:25384		lincs	LSM-32486;	;formula	C14H11Cl2N3O3
chebi:66598				luzonial A		HJTBDPQCVMXWMZ-AQSJNEJESA-N	[H][C@@]12[C@@H](O)OC[C@]1(O)[C@H](C[C@@H]2C(=C)C=O)OC(=O)\\C=C\\c1ccc(O)cc1	InChI=1S/C19H20O7/c1-11(9-20)14-8-15(19(24)10-25-18(23)17(14)19)26-16(22)7-4-12-2-5-13(21)6-3-12/h2-7,9,14-15,17-18,21,23-24H,1,8,10H2/b7-4+/t14-,15+,17-,18+,19+/m1/s1	C19H20O7	360.35790	(1S,3aS,4S,6S,6aS)-1,3a-dihydroxy-6-(3-oxoprop-1-en-2-yl)hexahydro-1H-cyclopenta[c]furan-4-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate		chebi:35681	chebi:36087	chebi:17478	chebi:37407	chebi:26878		reaxys	10132479;	;formula	C19H20O7;	;pmid	15635247
chebi:82715				PH 797804		PH797804	3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide	C22H19BrF2N2O3	3-Bromo-4-((2,4-difluorobenzyl)oxy)-1-(5-((methylamino)carbonyl)-2-methylphenyl)-6-methylpyridin-2(1H)-one	477.29900	InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)	CNC(=O)c1ccc(C)c(c1)-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O	PH-797804	KCAJXIDMCNPGHZ-UHFFFAOYSA-N		chebi:35618	chebi:22702		pmid	22174080	19720877	23539534	19496616	21641211;	;lincs	LSM-36373;	;formula	C22H19BrF2N2O3;	;cas	586379-66-0;	;drugbank	DB07941;	;reaxys	18380929;	;pdbechem	I45
chebi:76138				flunixin		flunixinum	flunixin	Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F	Sch 14714	C14H11F3N2O2	2-((2-methyl-3-(trifluoromethyl)phenyl)amino)-3-pyridinecarboxylic acid	InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)	flunixine	296.24450	2-{[2-methyl-3-(trifluoromethyl)phenyl]amino}nicotinic acid	2-(alpha(3),alpha(3),alpha(3)-trifluoro-2,3-xylidino)nicotinic acid	NOOCSNJCXJYGPE-UHFFFAOYSA-N	flunixino		chebi:26420		wikipedia	Flunixin;	;kegg	D04215;	;formula	C14H11F3N2O2;	;cas	38677-85-9;	;patent	US5637617	US2008014272;	;reaxys	492802
chebi:66416				mustakone		InChI=1S/C15H22O/c1-8(2)10-5-6-15(4)13-9(3)7-11(16)14(15)12(10)13/h7-8,10,12-14H,5-6H2,1-4H3/t10-,12?,13?,14?,15?/m0/s1	C15H22O	CC(C)[C@@H]1CCC2(C)C3C1C2C(C)=CC3=O	CTFSUCDHRVDRKG-MGZXXMPLSA-N	218.33460		chebi:51689		agr	IND43778753	IND23308764;	;hmdb	HMDB36797;	;reaxys	15808507;	;formula	C15H22O;	;pmid	18234452
chebi:61213				methyl beta-D-tyvelopyranoside		beta-D-Tyv-OCH3	methyl 3,6-dideoxy-beta-D-arabino-hexopyranoside	DRIBCYZSKHETPK-JRTVQGFMSA-N	C7H14O4	methyl 3,6-dideoxy-beta-D-arabino-hexoside	beta-D-Tyv-OMe	CO[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O	162.18370	methyl beta-D-tyveloside	InChI=1S/C7H14O4/c1-4-5(8)3-6(9)7(10-2)11-4/h4-9H,3H2,1-2H3/t4-,5+,6+,7-/m1/s1				reaxys	1341502;	;formula	C7H14O4;	;pmid	9008846
chebi:57811				sym-homospermidinium(3+)		[NH3+]CCCC[NH2+]CCCC[NH3+]	sym-homospermidinium trication	sym-homospermidine	UODZHRGDSPLRMD-UHFFFAOYSA-Q	C8H24N3	N-(4-azaniumylbutyl)butane-1,4-bis(aminium)	InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2/p+3	162.29630				formula	C8H24N3
chebi:90841				cangrelor		InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/t8-,10-,11-,14-/m1/s1	C17H25Cl2F3N5O12P3S2	C1(=NC(=C2C(=N1)N(C=N2)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)COP(OP(C(P(O)(=O)O)(Cl)Cl)(=O)O)(=O)O)NCCSC)SCCC(F)(F)F	776.362	5'-O-[({[dichloro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-N-[2-(methylsulfanyl)ethyl]-2-[(3,3,3-trifluoropropyl)sulfanyl]adenosine	cangrelor	PAEBIVWUMLRPSK-IDTAVKCVSA-N		chebi:35683	chebi:22260		wikipedia	Cangrelor;	;kegg	D03359;	;formula	C17H25Cl2F3N5O12P3S2;	;cas	163706-06-7;	;pmid	24656538	25728292	26270719	25785060	26024789	26444255	26381736	26201463	24879371	24762247	25728646	25703887	26680584	25123696	26283269	24393016	24057605	26400827	24479981	24080586	24630878	24285121	25089928	24192670;	;reaxys	8303713
chebi:118155				N-[2-[(2R,5S,6R)-5-acetamido-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide		InChI=1S/C14H24N2O4/c1-9(18)16-12-5-4-11(20-13(12)8-17)6-7-15-14(19)10-2-3-10/h10-13,17H,2-8H2,1H3,(H,15,19)(H,16,18)/t11-,12+,13+/m1/s1	284.352	GIRVAELHWNMQPN-AGIUHOORSA-N	C14H24N2O4	CC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CCNC(=O)C2CC2				lincs	LSM-29604;	;formula	C14H24N2O4
chebi:33191				potassium cyanide		Zyankali	KCN	[K]C#N	potassium cyanide	YUZRZFQHUCKACF-UHFFFAOYSA-N	cyanide of potassium	Kaliumzyanid	InChI=1S/CN.K/c1-2;	65.11574	Kaliumcyanid	CKN				beilstein	4652394	3593645;	;cas	151-50-8;	;gmelin	647425;	;formula	CKN
chebi:93095				2-[4-[4,4-bis(4-fluorophenyl)butyl]-1-piperazinyl]-N-(2,6-dimethylphenyl)acetamide		CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F	491.616	C30H35F2N3O	InChI=1S/C30H35F2N3O/c1-22-5-3-6-23(2)30(22)33-29(36)21-35-19-17-34(18-20-35)16-4-7-28(24-8-12-26(31)13-9-24)25-10-14-27(32)15-11-25/h3,5-6,8-15,28H,4,7,16-21H2,1-2H3,(H,33,36)	ZBIAKUMOEKILTF-UHFFFAOYSA-N				lincs	LSM-3397;	;formula	C30H35F2N3O
chebi:82029				Oxyfluorfen		OQMBBFQZGJFLBU-UHFFFAOYSA-N	InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3	C15H11ClF3NO4	361.70000	CCOc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O		chebi:35618		cas	42874-03-3;	;kegg	C18881;	;formula	C15H11ClF3NO4
chebi:96250				1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		JVNQANUBSNFBGV-BCQCSXDESA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO	C29H39N3O6S	InChI=1S/C29H39N3O6S/c1-20(2)8-7-9-23-10-15-28-26(16-23)38-27(21(3)17-32(22(4)19-33)39(28,35)36)18-31(5)29(34)30-24-11-13-25(37-6)14-12-24/h10-16,20-22,27,33H,8,17-19H2,1-6H3,(H,30,34)/t21-,22-,27+/m0/s1	557.704				lincs	LSM-7629;	;formula	C29H39N3O6S
chebi:24360				glycerophosphoglycerols		Glycerophosphoglycerol		chebi:37739		formula	
chebi:99024				LSM-10403		C24H32N2O5S	460.588	InChI=1S/C24H32N2O5S/c1-17-13-26(18(2)15-27)24(28)22-12-8-7-11-21(22)20-10-6-5-9-19(20)16-31-23(17)14-25(3)32(4,29)30/h5-12,17-18,23,27H,13-16H2,1-4H3/t17-,18+,23+/m0/s1	UZINPKAPIFGTKL-YZZKKUAISA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO				lincs	LSM-10403;	;formula	C24H32N2O5S
chebi:70037				Oroidine		389.04600	C11H11Br2N5O	InChI=1S/C11H11Br2N5O/c12-7-4-8(18-9(7)13)10(19)15-3-1-2-6-5-16-11(14)17-6/h1-2,4-5,18H,3H2,(H,15,19)(H3,14,16,17)/b2-1+	1H-Pyrrole-2-carboxamide, N-(3-(2-amino-1H-imidazol-4-yl)-2-propenyl)-4,5-dibromo-, (E)-	QKJAXHBFQSBDAR-OWOJBTEDSA-N	Nc1nc(\\C=C\\CNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1		chebi:37622		cas	34649-22-4;	;pmid	21207971;	;formula	C11H11Br2N5O
chebi:16409		chebi:1525		5-pyridoxic acid		VJZTVPVXKYQRJZ-UHFFFAOYSA-N	5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinecarboxylic acid	Cc1ncc(C(O)=O)c(CO)c1O	5-hydroxy-4-(hydroxymethyl)-6-methylnicotinic acid	5-pyridoxic acid	InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)	C8H9NO4	5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylic acid	5-Pyridoxic acid	183.16140		chebi:26420		agr	FNI91003265;	;kegg	C04773;	;formula	C8H9NO4;	;cas	524-07-2;	;beilstein	162958;	;pmid	13610871;	;reaxys	162958
chebi:129427				[(8S,9S,10S)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C25H30N2O2/c1-26-15-3-4-16-27-23(17-26)25(24(27)18-28)21-11-7-19(8-12-21)5-6-20-9-13-22(29-2)14-10-20/h7-14,23-25,28H,3-4,15-18H2,1-2H3/t23-,24-,25+/m1/s1	390.519	WJPROCFBRYRJTF-SDHSZQHLSA-N	CN1CCCCN2[C@H](C1)[C@@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC	C25H30N2O2				lincs	LSM-40978;	;formula	C25H30N2O2
chebi:116279				4-amino-5-hydroxy-6-(5-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl)-2,5-dihydropyrimidin-2-one		C9H11N5O3	237.216	TZXQUBLGYHZQOH-UHFFFAOYSA-N	CC1=CNC(=O)NC1C2=NC(=O)N=C(N)C2O	InChI=1S/C9H11N5O3/c1-3-2-11-8(16)12-4(3)5-6(15)7(10)14-9(17)13-5/h2,4,6,15H,1H3,(H2,10,14,17)(H2,11,12,16)	6'-amino-5'-hydroxy-5-methyl-3,4-dihydro[4,4'-bipyrimidine]-2,2'(1H,5'H)-dione				pmid	22817898;	;formula	C9H11N5O3
chebi:83061				dimethyldithiocarbamic acid		N,N-dimethyldithiocarbamate	dimethylcarbamodithioic acid	N,N-dimethyldithiocarbamic acid	C3H7NS2	CN(C)C(S)=S	dimethyldithiocarbamate	InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)	121.22400	MZGNSEAPZQGJRB-UHFFFAOYSA-N	DMDC		chebi:78787		cas	79-45-8;	;reaxys	1740846;	;formula	C3H7NS2
chebi:117721				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C29H41N3O5	InChI=1S/C29H41N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,33H,8-10,15,17-19H2,1-4H3,(H,31,34)/t20-,21+,22+,27+/m1/s1	AOLQWFIMADKXQA-HLIRBWCUSA-N	511.654	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-29170;	;formula	C29H41N3O5
chebi:93376				N-[(3-methylphenyl)methyl]-6-(3-pyridinyl)-4-quinazolinamine		CC1=CC(=CC=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CN=CC=C4	InChI=1S/C21H18N4/c1-15-4-2-5-16(10-15)12-23-21-19-11-17(18-6-3-9-22-13-18)7-8-20(19)24-14-25-21/h2-11,13-14H,12H2,1H3,(H,23,24,25)	326.395	PVYRKYZQNRKZNI-UHFFFAOYSA-N	C21H18N4				lincs	LSM-3757;	;formula	C21H18N4
chebi:75539				1-monolauroylglycerol		lauric acid 1-monoglyceride	2,3-dihydroxypropyl laurate	glyceryl monolaurate	C15H30O4	274.39630	2,3-dihydroxypropyl dodecanoate	dodecanoic acid, 2,3-dihydroxypropyl ester	1-monolaurin	CCCCCCCCCCCC(=O)OCC(O)CO	1-monomyristin	InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3	ARIWANIATODDMH-UHFFFAOYSA-N	dodecanoic acid alpha-monoglyceride	1-monododecanoylglycerol	lauricidin	1-dodecanoylglycerol		chebi:87659	chebi:35759		cas	142-18-7;	;formula	C15H30O4
chebi:100022				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(3-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C28H27N3O7	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CN=CC=C6	517.531	InChI=1S/C28H27N3O7/c32-14-25-27-21(10-19(37-25)11-26(33)30-13-16-2-1-7-29-12-16)20-9-18(4-6-22(20)38-27)31-28(34)17-3-5-23-24(8-17)36-15-35-23/h1-9,12,19,21,25,27,32H,10-11,13-15H2,(H,30,33)(H,31,34)/t19-,21-,25+,27+/m1/s1	PHEIPYKARIAFSI-FALQBERWSA-N				lincs	LSM-11401;	;formula	C28H27N3O7
chebi:103600				4,4,4-trifluoro-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	C30H47F3N4O6	InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)36(6)17-26-20(3)16-37(21(4)18-38)28(40)24-15-23(35-27(39)12-13-30(31,32)33)10-11-25(24)43-22(5)9-7-8-14-42-26/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H,34,41)(H,35,39)/t20-,21-,22+,26+/m0/s1	WCMOVSVGEGOMDB-BTKWVRSESA-N	616.714		chebi:24995		lincs	LSM-14944;	;formula	C30H47F3N4O6
chebi:50074				terrylene		BIGSSBUECAXJBO-UHFFFAOYSA-N	InChI=1S/C30H16/c1-5-17-6-2-10-20-24-15-16-26-22-12-4-8-18-7-3-11-21(28(18)22)25-14-13-23(29(24)30(25)26)19(9-1)27(17)20/h1-16H	376.44804	C30H16	chalkacene	Terrylen	tribenzo[de,kl,rst]pentaphene	c1cc2cccc3c4ccc5c6cccc7cccc(c8ccc(c(c1)c23)c4c58)c67				beilstein	1890317;	;cas	188-72-7;	;formula	C30H16
chebi:36988				5'-deoxyribonucleoside		5'-deoxyribonucleosides		chebi:23636		
chebi:109365				2-(4-formylphenoxy)acetic acid [2-(4-methylanilino)-4-thiazolyl]methyl ester		InChI=1S/C20H18N2O4S/c1-14-2-6-16(7-3-14)21-20-22-17(13-27-20)11-26-19(24)12-25-18-8-4-15(10-23)5-9-18/h2-10,13H,11-12H2,1H3,(H,21,22)	C20H18N2O4S	XPDAVXLVGXYYMR-UHFFFAOYSA-N	382.435	CC1=CC=C(C=C1)NC2=NC(=CS2)COC(=O)COC3=CC=C(C=C3)C=O		chebi:25384		lincs	LSM-20763;	;formula	C20H18N2O4S
chebi:94903				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		594.701	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	ACSVFUACEODJDN-OVWOLCBMSA-N	InChI=1S/C35H38N4O5/c1-24-20-39(25(2)23-40)35(42)30-10-7-11-31(37-34(41)27-16-18-36-19-17-27)33(30)44-32(24)22-38(3)21-26-12-14-29(15-13-26)43-28-8-5-4-6-9-28/h4-19,24-25,32,40H,20-23H2,1-3H3,(H,37,41)/t24-,25+,32-/m1/s1	C35H38N4O5		chebi:35618		lincs	LSM-6122;	;formula	C35H38N4O5
chebi:80492				naringin chalcone		4'-rhamnoglucosyloxy-2',4,6'-trihydroxychalcone	IXVXIWLKOMVSFY-GOZPEMRWSA-N	C27H32O14	InChI=1S/C27H32O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-9,11,18,20-29,31-37H,10H2,1H3/b7-4+/t11-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1	580.53460	C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)\\C=C\\c4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	3,5-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside		chebi:23086		kegg	C16423;	;reaxys	73503;	;formula	C27H32O14
chebi:109513				5-(3-butoxyphenyl)-1,3,4-thiadiazol-2-amine		CCCCOC1=CC=CC(=C1)C2=NN=C(S2)N	249.334	CDUSDSXOBNLGOJ-UHFFFAOYSA-N	InChI=1S/C12H15N3OS/c1-2-3-7-16-10-6-4-5-9(8-10)11-14-15-12(13)17-11/h4-6,8H,2-3,7H2,1H3,(H2,13,15)	C12H15N3OS		chebi:35618		lincs	LSM-20911;	;formula	C12H15N3OS
chebi:127399				1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		568.687	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO	InChI=1S/C29H36N4O6S/c1-19-16-33(20(2)18-34)28(35)15-22-14-23(31-40(4,37)38)12-13-26(22)39-27(19)17-32(3)29(36)30-25-11-7-9-21-8-5-6-10-24(21)25/h5-14,19-20,27,31,34H,15-18H2,1-4H3,(H,30,36)/t19-,20-,27-/m1/s1	PFQWGWQENUDDJX-SEXOINJZSA-N	C29H36N4O6S				lincs	LSM-38957;	;formula	C29H36N4O6S
chebi:55447				6-O-\{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl\}-L-gulonate		PjCHO anion	527.43200	O[C@@H](COc1ccc2occ(-c3ccccc3OS(O)(=O)=O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O	C21H19O14S	InChI=1S/C21H20O14S/c22-11(17(24)19(26)20(27)21(28)29)8-34-14-6-5-13-15(18(14)25)16(23)10(7-33-13)9-3-1-2-4-12(9)35-36(30,31)32/h1-7,11,17,19-20,22,24-27H,8H2,(H,28,29)(H,30,31,32)/p-1/t11-,17+,19-,20-/m0/s1	PjCHO	ADXDKVCSBABQQD-BHJHUSPKSA-M	6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonate		chebi:33864		pmid	10741415;	;formula	C21H19O14S
chebi:712				11-Deoxocucurbitacin I		500.668	PTCAIPUXGKZZBJ-CTYMYLBISA-N	InChI=1S/C30H44O6/c1-25(2,35)12-11-22(33)30(8,36)23-20(32)16-29(7)21-10-9-17-18(15-19(31)24(34)26(17,3)4)27(21,5)13-14-28(23,29)6/h9,11-12,15,18,20-21,23,31-32,35-36H,10,13-14,16H2,1-8H3/b12-11+/t18-,20-,21-,23+,27+,28-,29+,30+/m1/s1	C30H44O6	11-Deoxocucurbitacin I	CC(C)(O)\\C=C\\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)CC[C@]12C				cas	98941-76-5;	;kegg	C08807;	;knapsack	C00003695;	;formula	C30H44O6
chebi:92368				N'-benzoyl-2-phenyl-4-thiazolecarbohydrazide		XLICFXQMCFDWPG-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=NC(=CS2)C(=O)NNC(=O)C3=CC=CC=C3	C17H13N3O2S	InChI=1S/C17H13N3O2S/c21-15(12-7-3-1-4-8-12)19-20-16(22)14-11-23-17(18-14)13-9-5-2-6-10-13/h1-11H,(H,19,21)(H,20,22)	323.371		chebi:22723		lincs	LSM-2451;	;formula	C17H13N3O2S
chebi:85650				(11E,13Z)-octadecadienoyl-CoA(4-)		CCCC\\C=C/C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	trans11,cis-13-octadecadienoyl-coenzyme A(4-)	(11E,13Z)-octadecadienoyl-coenzyme A(4-)	11-trans,13-cis-octadecadienoyl-coenzyme A(4-)	InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h7-10,26-28,32-34,38,49-50H,4-6,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b8-7-,10-9+/t28-,32-,33-,34+,38-/m1/s1	trans11,cis-13-octadecadienoyl-CoA(4-)	11-trans,13-cis-octadecadienoyl-CoA(4-)	(11E,13Z)-octadecadienoyl-CoA	DPUUFYYTSHLORL-WXGQEAQZSA-J	C39H62N7O17P3S	1025.93500		chebi:77330	chebi:83139		formula	C39H62N7O17P3S
chebi:74578				1-oleoyl-2-pentadecanoyl-sn-glycero-3-phosphate(2-)		CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])([O-])=O	658.88610	C36H67O8P	InChI=1S/C36H69O8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h17-18,34H,3-16,19-33H2,1-2H3,(H2,39,40,41)/p-2/b18-17-/t34-/m1/s1	CTDPEXWSWAIKJE-RZCWWDNZSA-L	(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(pentadecanoyloxy)propyl phosphate	1-(9Z)-octadecenoyl-2-pentadecanoyl-sn-glycero-3-phosphate(2-)	1-(9Z)-octadecenoyl-2-pentadecanoyl-sn-glycero-3-phosphate	1-C18:1(omega-9)-2-C15:0-phosphatidate		chebi:58608		formula	C36H67O8P
chebi:131745				PE(0:0/18:2)		477.285541	C23H44NO7P	[C@@H](CO)(COP(OCCN)(=O)O)OC(=O)*		chebi:91296		formula	C23H44NO7P
chebi:122212				LSM-33655		449.586	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C)C4=CC=CC=C4N2C)[C@H](C)CO	C27H35N3O3	WKBGSUAXJVLQSN-IECBHUPTSA-N	InChI=1S/C27H35N3O3/c1-18-14-30(19(2)16-31)27(32)26-25(22-12-8-9-13-23(22)29(26)5)21-11-7-6-10-20(21)17-33-24(18)15-28(3)4/h6-13,18-19,24,31H,14-17H2,1-5H3/t18-,19-,24+/m1/s1		chebi:46867		lincs	LSM-33655;	;formula	C27H35N3O3
chebi:74096				caproylcholine		InChI=1S/C11H24NO2/c1-5-6-7-8-11(13)14-10-9-12(2,3)4/h5-10H2,1-4H3/q+1	O-hexanoylcholine	FKJUAGXPCITGLZ-UHFFFAOYSA-N	C11H24NO2	CCCCCC(=O)OCC[N+](C)(C)C	2-(hexanoyloxy)-N,N,N-trimethylethanaminium	Hexanoylcholine	202.31380		chebi:35287		cas	16639-00-2;	;hmdb	HMDB13224;	;reaxys	1783133;	;formula	C11H24NO2
chebi:95766				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C16H29N5O3	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CNC)N=N2)[C@H](C)CO	InChI=1S/C16H29N5O3/c1-12-8-21(13(2)10-22)16(23)5-4-6-20-9-14(18-19-20)11-24-15(12)7-17-3/h9,12-13,15,17,22H,4-8,10-11H2,1-3H3/t12-,13-,15-/m1/s1	DOGJCEWMCMFHOH-UMVBOHGHSA-N	339.434		chebi:24995		lincs	LSM-7145;	;formula	C16H29N5O3
chebi:91520				LSM-1306		C20H20N2O3	InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,14,16-17,21H,7H2,1-3H3/t12-,14?,16+,17+/m1/s1	TZCOBUQKVNFIQF-ARUUDZKJSA-N	336.385	CC(=O)C1C(=O)[C@@H]2[C@@H]3[C@@H](CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C				lincs	LSM-1306;	;formula	C20H20N2O3
chebi:40179				2',5'-dideoxy-5'-fluoroadenosine		InChI=1S/C10H12FN5O2/c11-2-6-5(17)1-7(18-6)16-4-15-8-9(12)13-3-14-10(8)16/h3-7,17H,1-2H2,(H2,12,13,14)/t5-,6+,7+/m0/s1	5'-FLUORO-2',5'-DIDEOXYADENOSINE	2',5'-dideoxy-5'-fluoroadenosine	253.23318	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])F)n1c([H])nc2c(nc([H])nc12)N([H])[H]	QKUCDAPGYBWICH-RRKCRQDMSA-N	C10H12FN5O2		chebi:22260		pdbechem	5F1;	;formula	C10H12FN5O2
chebi:55457				genistin 4',6''-disulfate		VGZJAQZQOABSPV-CMWLGVBASA-N	4-{5-hydroxy-4-oxo-7-[(6-O-sulfo-beta--D-glucopyranosyl)oxy]-4H-chromen-3-yl}phenyl hydrogen sulfate	592.50400	O[C@@H]1[C@@H](COS(O)(=O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OS(O)(=O)=O)cc2)c3=O)[C@H](O)[C@H]1O	InChI=1S/C21H20O16S2/c22-13-5-11(35-21-20(26)19(25)18(24)15(36-21)8-34-38(27,28)29)6-14-16(13)17(23)12(7-33-14)9-1-3-10(4-2-9)37-39(30,31)32/h1-7,15,18-22,24-26H,8H2,(H,27,28,29)(H,30,31,32)/t15-,18-,19+,20-,21-/m1/s1	C21H20O16S2	genistin 4',6''-disulfate		chebi:22798		pmid	10741415;	;formula	C21H20O16S2
chebi:105855				N-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-thiophenyl)-2-propanamine		CC(CC1=CSC=C1)NCC2=C(NN=C2)C3=C(C=C(C=C3)F)F	C17H17F2N3S	InChI=1S/C17H17F2N3S/c1-11(6-12-4-5-23-10-12)20-8-13-9-21-22-17(13)15-3-2-14(18)7-16(15)19/h2-5,7,9-11,20H,6,8H2,1H3,(H,21,22)	HKNRDWJKYQBZDD-UHFFFAOYSA-N	333.401				lincs	LSM-17216;	;formula	C17H17F2N3S
chebi:68285				(-)-microdiplodiasolol		InChI=1S/C16H16O7/c1-7-4-8(17)12-10(5-7)23-15(2)11(22-3)6-9(18)13(19)16(15,21)14(12)20/h4-6,13,17,19,21H,1-3H3/t13-,15-,16-/m1/s1	(1S,4aS,9aS)-1,8,9a-trihydroxy-4-methoxy-4a,6-dimethyl-4a,9a-dihydro-1H-xanthene-2,9-dione	SIUXYUWNLUKHJD-FVQBIDKESA-N	C16H16O7	COC1=CC(=O)[C@@H](O)[C@@]2(O)C(=O)c3c(O)cc(C)cc3O[C@]12C	320.29400		chebi:51149	chebi:47985		reaxys	21389528;	;formula	C16H16O7;	;pmid	21244021
chebi:103369				1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		492.652	C26H44N4O5	DGSOXKKLHVIDDH-CMCWBKRRSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CNC	InChI=1S/C26H44N4O5/c1-17(2)28-26(33)29-21-10-11-23-22(13-21)25(32)30(19(4)16-31)15-18(3)24(14-27-6)34-12-8-7-9-20(5)35-23/h10-11,13,17-20,24,27,31H,7-9,12,14-16H2,1-6H3,(H2,28,29,33)/t18-,19+,20-,24+/m0/s1		chebi:24995		lincs	LSM-14713;	;formula	C26H44N4O5
chebi:102416				2-[(2R,4aS,12aS)-8-[[(4-cyanoanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide		CNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC3=C(C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C#N)C(=O)N2C	InChI=1S/C25H27N5O5/c1-27-23(31)12-18-8-9-20-22(35-18)14-34-21-10-7-17(11-19(21)24(32)30(20)2)29-25(33)28-16-5-3-15(13-26)4-6-16/h3-7,10-11,18,20,22H,8-9,12,14H2,1-2H3,(H,27,31)(H2,28,29,33)/t18-,20+,22-/m1/s1	WEQMSGPPXPWAGN-KAGYGMCKSA-N	477.513	C25H27N5O5				lincs	LSM-13767;	;formula	C25H27N5O5
chebi:103754				1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C34H52N4O6	InChI=1S/C34H52N4O6/c1-23(2)35-34(41)36-28-13-16-31-30(18-28)33(40)38(25(4)22-39)19-24(3)32(43-17-9-8-10-26(5)44-31)21-37(6)20-27-11-14-29(42-7)15-12-27/h11-16,18,23-26,32,39H,8-10,17,19-22H2,1-7H3,(H2,35,36,41)/t24-,25+,26-,32+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	JCVAFPCEYZSYDX-ZVJSOJQNSA-N	612.801		chebi:24995		lincs	LSM-15098;	;formula	C34H52N4O6
chebi:104543				N-[(5R,6R,9R)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4	OQUNXXZCDPSMLO-RRQZXNHTSA-N	493.596	InChI=1S/C28H35N3O5/c1-18-15-31(27(33)21-10-11-21)19(2)17-36-24-14-22(29-26(32)20-8-6-5-7-9-20)12-13-23(24)28(34)30(3)16-25(18)35-4/h5-9,12-14,18-19,21,25H,10-11,15-17H2,1-4H3,(H,29,32)/t18-,19-,25+/m1/s1	C28H35N3O5		chebi:24995		lincs	LSM-15907;	;formula	C28H35N3O5
chebi:120923				3-(2-furanyl)-2-propenoic acid [3-bromo-5-[[[(2-hydroxyphenyl)-oxomethyl]hydrazinylidene]methyl]phenyl] ester		C1=CC=C(C(=C1)C(=O)NN=CC2=CC(=CC(=C2)Br)OC(=O)C=CC3=CC=CO3)O	GUJZNUYORLJTAE-UHFFFAOYSA-N	C21H15BrN2O5	455.259	InChI=1S/C21H15BrN2O5/c22-15-10-14(13-23-24-21(27)18-5-1-2-6-19(18)25)11-17(12-15)29-20(26)8-7-16-4-3-9-28-16/h1-13,25H,(H,24,27)		chebi:53443		lincs	LSM-32366;	;formula	C21H15BrN2O5
chebi:79783				17beta-Nitro-5alpha-androstane		305.45490	NEHHFSVRZKWSKW-KYQPOWKGSA-N	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2[N+]([O-])=O	C19H31NO2	InChI=1S/C19H31NO2/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20(21)22)19(15,2)12-10-16(14)18/h13-17H,3-12H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1				kegg	C15281;	;formula	C19H31NO2
chebi:61043				1-O-caproyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine		[H]C(=O)CCCC(=O)O[C@H](COC(=O)CCCCC)COP(O)(=O)OCC[N+](C)(C)C	454.47210	(7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(5-oxopentanoyl)oxy]-3,5,9-trioxa-4-phosphapentadecan-1-aminium 4-oxide	ASQYHCJCDUDTTH-QGZVFWFLSA-O	C6OVPC	1-O-caproyl-2-O-(5-oxovaleryl)-sn-glycero-3-PC	InChI=1S/C19H36NO9P/c1-5-6-7-10-18(22)26-15-17(29-19(23)11-8-9-13-21)16-28-30(24,25)27-14-12-20(2,3)4/h13,17H,5-12,14-16H2,1-4H3/p+1/t17-/m1/s1	C19H37NO9P		chebi:16110		pmid	11744722;	;formula	C19H37NO9P
chebi:119146				2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(1-methyl-4-imidazolyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide		CN1C=C(N=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	C24H26N4O5S	RYZOUXVVIYMMJY-FDFHNCONSA-N	InChI=1S/C24H26N4O5S/c1-28-14-24(25-16-28)34(31,32)27-21-12-11-20(33-22(21)15-29)13-23(30)26-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-12,14,16,20-22,27,29H,13,15H2,1H3,(H,26,30)/t20-,21-,22+/m0/s1	482.554				lincs	LSM-30595;	;formula	C24H26N4O5S
chebi:28667		chebi:710	chebi:19122		11-dehydro-thromboxane B2		11-Keto-thromboxane B2	KJYIVXDPWBUJBQ-UHHGALCXSA-N	(5Z,13E,15S)-9alpha,15-dihydroxy-11-oxothromboxa-5,13-dien-1-oic acid	11-dehydro-TXB2	11-Dehydro-txb2	11-Dehydrothromboxane B2	C20H32O6	368.46448	11-Dehydro-thromboxane B2	CCCCC[C@H](O)\\C=C\\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O	InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1		chebi:26995		cas	67910-12-7;	;kegg	C05964;	;reaxys	5826438;	;formula	C20H32O6;	;lipid_maps_instance	LMFA03030004
chebi:103054				(2S,3S,3aR,9bR)-7-(1-cyclopentenyl)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-[oxo(1-piperidinyl)methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		InChI=1S/C26H35N3O3/c30-16-21-20-15-28-22(11-10-19(25(28)31)18-6-2-3-7-18)23(20)29(14-17-8-9-17)24(21)26(32)27-12-4-1-5-13-27/h6,10-11,17,20-21,23-24,30H,1-5,7-9,12-16H2/t20-,21-,23+,24-/m0/s1	JLGYBICAMNQLPS-ZQRMPTRQSA-N	C26H35N3O3	437.575	C1CCN(CC1)C(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CCCC5)[C@@H]3N2CC6CC6)CO		chebi:22475		lincs	LSM-14400;	;formula	C26H35N3O3
chebi:91809				2-[[2-[[17-[2-[[6-[[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4,5-trihydroxy-2-oxanyl]oxy]-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol		JDCPEKQWFDWQLI-UHFFFAOYSA-N	C53H90O22	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(O8)CO)O)O)O)O)O)C	InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3	1079.271				lincs	LSM-1713;	;formula	C53H90O22
chebi:71264				4-pyridylacetylglycine		N-(pyridin-4-ylacetyl)glycine	LBDIECSNEGFJIZ-UHFFFAOYSA-N	N-(4-pyridinylacetyl)glycine	194.18730	[(pyridin-4-ylacetyl)amino]acetic acid	InChI=1S/C9H10N2O3/c12-8(11-6-9(13)14)5-7-1-3-10-4-2-7/h1-4H,5-6H2,(H,11,12)(H,13,14)	OC(=O)CNC(=O)Cc1ccncc1	C9H10N2O3		chebi:16180		reaxys	14247153;	;formula	C9H10N2O3
chebi:57446				15(S)-HPETE(1-)		InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1	C20H31O4	15(S)-HPETE anion	(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-eicosatetraenoate	(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate	BFWYTORDSFIVKP-VAEKSGALSA-M	CCCCC[C@H](OO)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O	335.45770		chebi:59720		formula	C20H31O4
chebi:116063				N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C	BBNOXYVHIXNILT-YZZKKUAISA-N	InChI=1S/C25H33N3O4/c1-17-14-27(3)18(2)16-32-22-13-20(26-24(29)19-9-7-6-8-10-19)11-12-21(22)25(30)28(4)15-23(17)31-5/h6-13,17-18,23H,14-16H2,1-5H3,(H,26,29)/t17-,18+,23+/m0/s1	439.548	C25H33N3O4		chebi:24995		lincs	LSM-27519;	;formula	C25H33N3O4
chebi:60561				D-Glcp-(1->3)-[alpha-D-GlcpNAc-(1->2)]-6-PEA-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo		OVULXPOIQADCEE-LICNSSDNSA-N	InChI=1S/C46H79N2O40P/c1-12(55)48-21-25(63)23(61)18(9-52)77-39(21)84-38-37(83-40-27(65)26(64)24(62)19(10-53)78-40)29(67)34(20(11-54)88-89(74,75)76-3-2-47)80-42(38)82-36-28(66)31(14(57)6-49)79-41(30(36)68)81-35-17(5-45(73,43(69)70)86-33(35)16(59)8-51)85-46(44(71)72)4-13(56)22(60)32(87-46)15(58)7-50/h13-42,49-54,56-68,73H,2-11,47H2,1H3,(H,48,55)(H,69,70)(H,71,72)(H,74,75)/t13-,14+,15-,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26+,27-,28-,29-,30+,31-,32-,33-,34-,35-,36+,37+,38+,39-,40+,41-,42-,45-,46-/m1/s1	D-Glc-(1->3)-[alpha-D-GlcNAc-(1->2)]-6-PEA-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo	C46H79N2O40P	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-6-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	1331.08260	2-acetamido-2-deoxy-alpha-D-glucosyl-(1->2)-[beta-D-glucosyl-(1->3)]-6-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptosyl-(1->3)-L-glycero-alpha-D-manno-heptosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulosonyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulosonic acid	[H][C@@]1(O[C@H](O[C@@H]2[C@@H](C[C@@](O)(O[C@]2([H])[C@H](O)CO)C(O)=O)O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@H]2O[C@@]([H])([C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](CO)OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO				pmid	18835574;	;formula	C46H79N2O40P
chebi:98966				N-[(2S,4aR,12aS)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide		InChI=1S/C30H36FN3O5/c1-34-25-12-11-23(16-28(35)32-17-19-6-3-2-4-7-19)39-27(25)18-38-26-13-10-22(15-24(26)30(34)37)33-29(36)20-8-5-9-21(31)14-20/h5,8-10,13-15,19,23,25,27H,2-4,6-7,11-12,16-18H2,1H3,(H,32,35)(H,33,36)/t23-,25+,27+/m0/s1	537.623	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)F)CC(=O)NCC5CCCCC5	BSKZHQCAOYVBFU-VXQMPNGUSA-N	C30H36FN3O5				lincs	LSM-10345;	;formula	C30H36FN3O5
chebi:107688				N-[2-(4-methoxyphenyl)ethyl]-2-quinoxalinecarboxamide		C18H17N3O2	InChI=1S/C18H17N3O2/c1-23-14-8-6-13(7-9-14)10-11-19-18(22)17-12-20-15-4-2-3-5-16(15)21-17/h2-9,12H,10-11H2,1H3,(H,19,22)	VBVLKKDCNGYPFY-UHFFFAOYSA-N	307.347	COC1=CC=C(C=C1)CCNC(=O)C2=NC3=CC=CC=C3N=C2				lincs	LSM-19067;	;formula	C18H17N3O2
chebi:77190				CDP-dipalmitoyl-sn-glycerol(2-)		CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCCCCCCCCCC	5'-O-[({[(2R)-2,3-bis(hexadecanoyloxy)propoxy]phosphinato}oxy)phosphinato]cytidine	ITYHVANGBZMQML-BQUKFSKHSA-L	952.05780	cytidine diphosphodipalmitoyl glyceride(2-)	InChI=1S/C44H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h31-32,36-37,41-43,50-51H,3-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/p-2/t36-,37-,41-,42-,43-/m1/s1	1,2-dipalmitoyl-sn-glycero-3-cytidine 5'-diphosphate(2-)	C44H79N3O15P2	1,2-dihexadecanoyl-sn-glycero-3-CDP(2-)	1,2-dihexadecanoyl-sn-glycero-3-cytidine 5'-diphosphate(2-)	1,2-dihexadecanoyl-sn-glycero-3-CDP		chebi:58332		formula	C44H79N3O15P2
chebi:24523				heptenone				chebi:17087		
chebi:91608				2-[2-chloro-4-[[5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]acetic acid		InChI=1S/C26H22Cl2N2O7S/c1-4-36-25(34)21-13(2)29-26-30(22(21)15-7-5-6-8-16(15)27)24(33)19(38-26)11-14-9-17(28)23(18(10-14)35-3)37-12-20(31)32/h5-11,22H,4,12H2,1-3H3,(H,31,32)	CCOC(=O)C1=C(N=C2N(C1C3=CC=CC=C3Cl)C(=O)C(=CC4=CC(=C(C(=C4)Cl)OCC(=O)O)OC)S2)C	C26H22Cl2N2O7S	ZZZCFNBBQNVYLT-UHFFFAOYSA-N	577.435		chebi:25384		lincs	LSM-1422;	;formula	C26H22Cl2N2O7S
chebi:89564				PC(18:3(6Z,9Z,12Z)/20:2(11Z,14Z))		Phosphatidylcholine(18:3w6/20:2w6)	JEEMMQUVRFTVSG-AZITXYQXSA-N	Phosphatidylcholine(18:3n6/20:2n6)	Phosphatidylcholine(38:5)	Lecithin	PC aa C38:5	GPCho(18:3w6/20:2w6)	(2-{[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(18:3n6/20:2n6)	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14-17,20-22,24,28,30,44H,6-13,18-19,23,25-27,29,31-43H2,1-5H3/b16-14-,17-15-,22-20-,24-21-,30-28-/t44-/m1/s1	GPCho(38:5)	PC(38:5)	GPCho(18:3/20:2)	PC(18:3w6/20:2w6)	C46H82NO8P	1-g-Linolenoyl-2-eicosadienoyl-sn-glycero-3-phosphocholine	1-gamma-Linolenoyl-2-eicosadienoyl-sn-glycero-3-phosphocholine	PC(18:3n6/20:2n6)	808.121	Phosphatidylcholine(18:3/20:2)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(18:3/20:2)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08177;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO8P;	;pmid	24023812
chebi:126512				(1R,2aR,8bR)-N-(2,5-difluorophenyl)-1-(hydroxymethyl)-2-(2-methoxy-1-oxoethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		VUMKAXCAFCSXAP-CMKODMSKSA-N	COCC(=O)N1[C@H]2CN(C3=CC=CC=C3[C@H]2[C@@H]1CO)C(=O)NC4=C(C=CC(=C4)F)F	417.407	C21H21F2N3O4	InChI=1S/C21H21F2N3O4/c1-30-11-19(28)26-17-9-25(21(29)24-15-8-12(22)6-7-14(15)23)16-5-3-2-4-13(16)20(17)18(26)10-27/h2-8,17-18,20,27H,9-11H2,1H3,(H,24,29)/t17-,18-,20+/m0/s1				lincs	LSM-38076;	;formula	C21H21F2N3O4
chebi:106002				N-[(2-chloroanilino)-sulfanylidenemethyl]-2-furancarboxamide		AWEFIAYVGFZNOT-UHFFFAOYSA-N	C1=CC=C(C(=C1)NC(=S)NC(=O)C2=CC=CO2)Cl	InChI=1S/C12H9ClN2O2S/c13-8-4-1-2-5-9(8)14-12(18)15-11(16)10-6-3-7-17-10/h1-7H,(H2,14,15,16,18)	C12H9ClN2O2S	280.732				lincs	LSM-17363;	;formula	C12H9ClN2O2S
chebi:4933				Eupatocunin		C22H28O7	Eupatocunin	404.454	JWMHJIFDEKQJQY-RQTLWOOHSA-N	InChI=1S/C22H28O7/c1-7-11(2)21(25)29-20-18-14(5)22(26)28-17(18)10-13(4)16(27-15(6)23)9-8-12(3)19(20)24/h7-8,10,16-20,24H,5,9H2,1-4,6H3/b11-7-,12-8+,13-10-/t16-,17+,18-,19?,20-/m0/s1	C\\C=C(\\C)C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)C2=C)\\C=C(C)/[C@H](C\\C=C(C)\\C1O)OC(C)=O		chebi:73011		cas	33853-87-1;	;kegg	C09437;	;knapsack	C00003275;	;formula	C22H28O7
chebi:123055				N-[(1S,3S,4aS,9aR)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		GLTVTIDBZPANQC-CKRMUJODSA-N	C1CC1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	480.511	InChI=1S/C26H28N2O7/c29-12-23-25-19(9-17(34-23)10-24(30)27-11-14-1-2-14)18-8-16(4-6-20(18)35-25)28-26(31)15-3-5-21-22(7-15)33-13-32-21/h3-8,14,17,19,23,25,29H,1-2,9-13H2,(H,27,30)(H,28,31)/t17-,19-,23-,25+/m0/s1	C26H28N2O7				lincs	LSM-34498;	;formula	C26H28N2O7
chebi:117247				N-[3-(4-morpholinyl)propyl]-3-(3-pyridinyl)-7,8-dihydro-6H-cyclopenta[4,5]thieno[1,2-c]pyrimidin-1-amine		C1CC2=C(C1)SC3=NC(=NC(=C23)NCCCN4CCOCC4)C5=CN=CC=C5	ULZHKRNCZPNKDI-UHFFFAOYSA-N	C21H25N5OS	395.523	InChI=1S/C21H25N5OS/c1-5-16-17(6-1)28-21-18(16)20(23-8-3-9-26-10-12-27-13-11-26)24-19(25-21)15-4-2-7-22-14-15/h2,4,7,14H,1,3,5-6,8-13H2,(H,23,24,25)				lincs	LSM-28696;	;formula	C21H25N5OS
chebi:96503				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid methyl ester		UUDITCQIVHGHRN-LZWOXQAQSA-N	C18H31N5O5	InChI=1S/C18H31N5O5/c1-13-8-23(14(2)11-24)17(25)6-5-7-22-9-15(19-20-22)12-28-16(13)10-21(3)18(26)27-4/h9,13-14,16,24H,5-8,10-12H2,1-4H3/t13-,14+,16-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC)N=N2)[C@H](C)CO	397.470		chebi:24995		lincs	LSM-7882;	;formula	C18H31N5O5
chebi:34377				4-(1-benzofuran-2-yl)pyridine		C13H9NO	195.21670	InChI=1S/C13H9NO/c1-2-4-12-11(3-1)9-13(15-12)10-5-7-14-8-6-10/h1-9H	LGTULKCVKOMQDR-UHFFFAOYSA-N	2-(4-Pyridyl)benzofuran	Pyridarone	4-(1-benzofuran-2-yl)pyridine	4-(2-Benzofuranyl)pyridine	c1ccc2oc(cc2c1)-c1ccncc1				beilstein	909583;	;cas	7035-04-3;	;kegg	C14591;	;formula	C13H9NO
chebi:34938				propoxur		2-(1-methylethoxy)phenyl methylcarbamate	2-(propan-2-yloxy)phenyl methylcarbamate	209.24170	2-Isopropoxyphenyl methylcarbamate	ISRUGXGCCGIOQO-UHFFFAOYSA-N	2-Isopropoxyphenyl N-methylcarbamate	C11H15NO3	Aprocarb	InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)	CNC(=O)Oc1ccccc1OC(C)C	Baygon	Propoxur		chebi:23003	chebi:35618		wikipedia	Propoxur;	;pesticides	propoxur;	;kegg	C14334	D08442;	;formula	C11H15NO3;	;cas	114-26-1;	;pmid	23201499	25016118	24733834	19019354;	;reaxys	1879891
chebi:107752				4-[5-(4-ethoxyphenyl)-3-isoxazolyl]-N-(3-methoxyphenyl)butanamide		CCOC1=CC=C(C=C1)C2=CC(=NO2)CCCC(=O)NC3=CC(=CC=C3)OC	InChI=1S/C22H24N2O4/c1-3-27-19-12-10-16(11-13-19)21-15-18(24-28-21)7-5-9-22(25)23-17-6-4-8-20(14-17)26-2/h4,6,8,10-15H,3,5,7,9H2,1-2H3,(H,23,25)	C22H24N2O4	MGSHIAIRIYECSG-UHFFFAOYSA-N	380.438		chebi:13248		lincs	LSM-19129;	;formula	C22H24N2O4
chebi:30891				naphthalene-1,6-disulfonic acid		1,6-naphthalenedisulfonic acid	InChI=1S/C10H8O6S2/c11-17(12,13)8-4-5-9-7(6-8)2-1-3-10(9)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)	HEWDOWUUTBCVJP-UHFFFAOYSA-N	C10H8O6S2	288.29892	OS(=O)(=O)c1ccc2c(cccc2c1)S(O)(=O)=O	naphthalene-1,6-disulfonic acid		chebi:36336		cas	525-37-1;	;beilstein	2662632;	;kegg	C16193;	;formula	C10H8O6S2
chebi:86188				1-eicosanoyl-2-[(11Z)-eicosenoyl]-sn-glycero-3-phosphocholine		PC(20:0/20:1w9)	InChI=1S/C48H94NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,46H,6-20,22,24-45H2,1-5H3/b23-21-/t46-/m1/s1	C48H94NO8P	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\\C=C/CCCCCCCC	BUESVEVOCVSHOF-CRPILRSJSA-N	Phosphatidylcholine(20:0/20:1n9)	Phosphatidylcholine(20:0/20:1w9)	1-Arachidonyl-2-eicosenoyl-sn-glycero-3-phosphocholine	PC(20:0/20:1(11Z))	GPCho(20:0/20:1n9)	844.23560	PC(20:0/20:1n9)	GPCho(20:0/20:1w9)	(2R)-3-(icosanoyloxy)-2-{[(11Z)-icos-11-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:66865		hmdb	HMDB08275;	;formula	C48H94NO8P;	;lipid_maps_instance	LMGP01011017
chebi:133529				dopamine 4-O-sulfate zwitterion		InChI=1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)	DEKNNWJXAQTLFA-UHFFFAOYSA-N	4-(2-azaniumylethyl)-2-hydroxyphenyl sulfate	dopamine 4-sulfate zwitterion	C=1(C(=CC(=CC1)CC[NH3+])O)OS([O-])(=O)=O	C8H11NO5S	dopamine 4-monosulfate zwitterion	233.243				formula	C8H11NO5S
chebi:68628				tartrazine(3-)		465.39400	RFKITWRHKUYMRJ-ISLYRVAYSA-K	C16H9N4O9S2	InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/p-3/b18-17+	5-oxo-1-(4-sulfonatophenyl)-4-[(E)-(4-sulfonatophenyl)diazenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate	[O-]C(=O)C1=NN(C(=O)C1\\N=N\\c1ccc(cc1)S([O-])(=O)=O)c1ccc(cc1)S([O-])(=O)=O		chebi:33554	chebi:35757		formula	C16H9N4O9S2
chebi:113225				1-(9-anthracenylmethyl)-3-piperidinol		KEEPUOQJKDMRFV-UHFFFAOYSA-N	InChI=1S/C20H21NO/c22-17-8-5-11-21(13-17)14-20-18-9-3-1-6-15(18)12-16-7-2-4-10-19(16)20/h1-4,6-7,9-10,12,17,22H,5,8,11,13-14H2	C20H21NO	291.388	C1CC(CN(C1)CC2=C3C=CC=CC3=CC4=CC=CC=C42)O				lincs	LSM-24636;	;formula	C20H21NO
chebi:8353				Pradimicinone II		SBIJXMUETDVEQB-CJERNAKNSA-N	COc1cc(O)c2C(=O)c3c(O)c4[C@H](O)[C@@H](O)c5cc(C)c(C(=O)NC(C)C(O)=O)c(O)c5-c4c(O)c3C(=O)c2c1	Pradimicinone II	565.483	C28H23NO12	InChI=1S/C28H23NO12/c1-7-4-10-15(22(33)13(7)27(38)29-8(2)28(39)40)16-17(26(37)21(10)32)25(36)19-18(24(16)35)20(31)11-5-9(41-3)6-12(30)14(11)23(19)34/h4-6,8,21,26,30,32-33,35-37H,1-3H3,(H,29,38)(H,39,40)/t8?,21-,26-/m0/s1		chebi:25830	chebi:33575		kegg	C06780;	;knapsack	C00016804;	;formula	C28H23NO12
chebi:36021				octadec-9-enoic acid		[H]C(CCCCCCCC)=C([H])CCCCCCCC(O)=O	282.46136	18:1, n-9	octadec-9-enoic acid	C18H34O2	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)	ZQPPMHVWECSIRJ-UHFFFAOYSA-N	Delta(9)-octadecenoic acid	C18:1, n-9	9-octadecenoic acid		chebi:25634		cas	2027-47-6;	;beilstein	1726541;	;pmid	20110887	24478215	23578483	22908585;	;formula	C18H34O2;	;reaxys	1726541
chebi:92012				7,10-dimethyl-2,4-dioxo-8-benzo[g]pteridinecarboxaldehyde		JDEMVNYMYPJJIM-UHFFFAOYSA-N	270.244	InChI=1S/C13H10N4O3/c1-6-3-8-9(4-7(6)5-18)17(2)11-10(14-8)12(19)16-13(20)15-11/h3-5H,1-2H3,(H,16,19,20)	C13H10N4O3	CC1=CC2=C(C=C1C=O)N(C3=NC(=O)NC(=O)C3=N2)C		chebi:30527		lincs	LSM-1983;	;formula	C13H10N4O3
chebi:32345				gamma-Oryzanol (TN)		C41H60O4	gamma-Oryzanol (TN)				cas	11042-64-1;	;kegg	D01221;	;formula	C41H60O4
chebi:86940		chebi:91186		simulanol		5'-methoxydehydrodiconiferyl alcohol	S(8-5)G	C=12OC(C(C1C=C(C=C2OC)/C=C/CO)CO)C3=CC(=C(C(=C3)OC)O)OC	InChI=1S/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3/b5-4+	C21H24O7	388.412	4-{3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl}-2,6-dimethoxyphenol	SGRRPSBKBJVKJE-SNAWJCMRSA-N		chebi:15734	chebi:51681		formula	C21H24O7	388.412
chebi:122231				2-[(2S,5R,6R)-5-[[(cyclopentylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N,N-dimethylacetamide		InChI=1S/C16H29N3O4/c1-19(2)15(21)9-12-7-8-13(14(10-20)23-12)18-16(22)17-11-5-3-4-6-11/h11-14,20H,3-10H2,1-2H3,(H2,17,18,22)/t12-,13+,14-/m0/s1	327.420	MHCXBMBZURQYRG-MJBXVCDLSA-N	CN(C)C(=O)C[C@@H]1CC[C@H]([C@@H](O1)CO)NC(=O)NC2CCCC2	C16H29N3O4				lincs	LSM-33674;	;formula	C16H29N3O4
chebi:79353				ibha#16		InChI=1S/C25H35NO8/c1-15(8-4-3-5-9-17(27)12-23(29)30)32-25-21(28)13-22(16(2)33-25)34-24(31)19-14-26-20-11-7-6-10-18(19)20/h6-7,10-11,14-17,21-22,25-28H,3-5,8-9,12-13H2,1-2H3,(H,29,30)/t15-,16+,17-,21-,22-,25-/m1/s1	(3R,9R)-9-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxydecanoic acid	477.54730	C25H35NO8	3R-hydroxy-9R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-decanoic acid	KNTSMTUFIKIJQO-JUYTZFGZSA-N	C[C@H](CCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12		chebi:79024	chebi:61355	chebi:25384		smid	ibha%2316%0D;	;cas	1355683-39-4;	;pmid	22239548;	;formula	C25H35NO8;	;reaxys	22233496
chebi:113443				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C24H37N5O3/c1-18-8-5-6-9-21(18)13-27(4)15-23-19(2)12-29(20(3)16-30)24(31)10-7-11-28-14-22(17-32-23)25-26-28/h5-6,8-9,14,19-20,23,30H,7,10-13,15-17H2,1-4H3/t19-,20+,23+/m0/s1	C24H37N5O3	443.583	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3C)N=N2)[C@H](C)CO	RZJYZFKNZOCSJO-MIZPHKNDSA-N		chebi:24995		lincs	LSM-24853;	;formula	C24H37N5O3
chebi:84673				beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:1(15Z))		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC	(2S,3R,4E)-3-hydroxy-2-[(15E)-tetracos-15-enoylamino]octadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	GM1-d18:1/24:1	InChI=1S/C79H141N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(93)82-50(51(90)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-104-75-67(100)65(98)69(56(45-86)107-75)109-77-68(101)73(113-79(78(102)103)41-52(91)59(80-48(3)88)72(112-79)61(94)53(92)42-83)70(57(46-87)108-77)110-74-60(81-49(4)89)71(63(96)55(44-85)105-74)111-76-66(99)64(97)62(95)54(43-84)106-76/h19-20,37,39,50-57,59-77,83-87,90-92,94-101H,5-18,21-36,38,40-47H2,1-4H3,(H,80,88)(H,81,89)(H,82,93)(H,102,103)/b20-19-,39-37+/t50-,51+,52-,53+,54+,55+,56+,57+,59+,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70-,71+,72+,73+,74-,75+,76-,77-,79-/m0/s1	1628.96630	LBZARWBJHQZHMC-JOXCSYROSA-N	C79H141N3O31		chebi:36543		formula	C79H141N3O31;	;lipid_maps_instance	LMSP0601AP07
chebi:67046				N-(2-hydroxytetradecanoyl)sphinganine		DHC-B' 18:0/14:0	N-(2-hydroxytetradecanoyl)dihydrosphingosine	Cer(d18:0/14:0(2OH))	InChI=1S/C32H65NO4/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-30(35)29(28-34)33-32(37)31(36)27-25-23-21-18-14-12-10-8-6-4-2/h29-31,34-36H,3-28H2,1-2H3,(H,33,37)/t29-,30+,31?/m0/s1	C32H65NO4	527.86280	N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxytetradecanamide	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCC	GWJYGHKQCUWLRZ-RLZXXUCQSA-N	N-(2-hydroxytetradecanoyl)dihydroceramide		chebi:83247		formula	C32H65NO4
chebi:86045				O-acetyl-D-carnitine		InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1	CC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C	203.23560	(3S)-3-(acetyloxy)-4-(trimethylazaniumyl)butanoate	C9H17NO4	RDHQFKQIGNGIED-QMMMGPOBSA-N		chebi:73024	chebi:86043		formula	C9H17NO4
chebi:120380				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3-oxanyl]cyclobutanecarboxamide		InChI=1S/C21H30N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,14,16-19,24H,5,8-13H2,1H3,(H,22,25)(H,23,26)/t14-,17+,18-,19-/m1/s1	PHXITHQOKRDDQC-ZWQIFLOQSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3CCC3	C21H30N2O4	374.475				lincs	LSM-31823;	;formula	C21H30N2O4
chebi:116616				N-(3-pyridinyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-carboxamide		262.286	C12H10N2O3S	InChI=1S/C12H10N2O3S/c15-12(14-8-2-1-3-13-6-8)11-10-9(7-18-11)16-4-5-17-10/h1-3,6-7H,4-5H2,(H,14,15)	C1COC2=C(SC=C2O1)C(=O)NC3=CN=CC=C3	AOCJTXXSCQUWJK-UHFFFAOYSA-N				lincs	LSM-28071;	;formula	C12H10N2O3S
chebi:77074				4-O-methylrhodomycin D(1+)		4-O-methylrhodomycinone D(1+)	(1S,3R,4R)-3-ethyl-3,5,12-trihydroxy-10-methoxy-4-(methoxycarbonyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-azaniumyl-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside	C29H34NO11	KPBSBYSJFXROOJ-FUXNZPHBSA-O	CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC	4-O-methylrhodomycin D	InChI=1S/C29H33NO11/c1-5-29(37)10-15(41-16-9-13(30)23(31)11(2)40-16)18-19(22(29)28(36)39-4)27(35)20-21(26(18)34)25(33)17-12(24(20)32)7-6-8-14(17)38-3/h6-8,11,13,15-16,22-23,31,34-35,37H,5,9-10,30H2,1-4H3/p+1/t11-,13-,15-,16-,22-,23+,29+/m0/s1	572.57980				metacyc	CPD-15783;	;formula	C29H34NO11;	;pmid	9098063
chebi:4469				(S)-amphetamine		(+)-amphetamine	d-amphetamine	(+)-alpha-methylphenethylamine	KWTSXDURSIMDCE-QMMMGPOBSA-N	(+)-alpha-methylphenylethylamine	(S)-(+)-beta-phenylisopropylamine	(alphaS)-alpha-methylbenzeneethanamine	(S)-1-phenyl-2-aminopropane	(S)-alpha-methylbenzeneethanamine	Dextroamphetamine	dexamphetamine	(S)-(+)-amphetamine	135.20626	(S)-1-phenyl-2-propylamine	(S)-amphetamine	C[C@H](N)Cc1ccccc1	(+)-(S)-amphetamine	C9H13N	(2S)-1-phenylpropan-2-amine	InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1		chebi:132233		wikipedia	Dextroamphetamine;	;beilstein	2205872;	;kegg	C07884	D03740;	;gmelin	1125854;	;formula	C9H13N;	;cas	51-64-9;	;drugbank	DB01576;	;pmid	23851485	22129527	23881044	22894820	23907377	23360956	24349338
chebi:31213				Ancistrotectorine		421.530	Ancistrotectorine	C26H31NO4	COc1cc2C[C@H](C)N(C)[C@H](C)c2c(OC)c1-c1c(C)cc2cccc(OC)c2c1O	InChI=1S/C26H31NO4/c1-14-11-17-9-8-10-19(29-5)23(17)25(28)21(14)24-20(30-6)13-18-12-15(2)27(4)16(3)22(18)26(24)31-7/h8-11,13,15-16,28H,12H2,1-7H3/t15-,16+/m0/s1	BHQAJMGEYYHIGV-JKSUJKDBSA-N				kegg	C12340;	;formula	C26H31NO4
chebi:108491				1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid		C19H16N2O4	MDXJJOKTGDJRNN-UHFFFAOYSA-N	InChI=1S/C19H16N2O4/c22-19(23)14-8-12-11-3-1-2-4-13(11)20-18(12)17(21-14)10-5-6-15-16(7-10)25-9-24-15/h1-7,14,17,20-21H,8-9H2,(H,22,23)	336.342	C1C(NC(C2=C1C3=CC=CC=C3N2)C4=CC5=C(C=C4)OCO5)C(=O)O				lincs	LSM-19867;	;formula	C19H16N2O4
chebi:97900				LSM-9279		InChI=1S/C22H24FN3O6S/c23-15-4-1-2-6-18(15)33(30,31)26-17-12-25-16(5-3-7-19(25)28)21(26)20(14(17)13-27)22(29)24-8-10-32-11-9-24/h1-7,14,17,20-21,27H,8-13H2/t14-,17-,20+,21+/m1/s1	YMYITTQDNPCSPN-LPNJYYIDSA-N	C22H24FN3O6S	477.508	C1COCCN1C(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@@H]2N3S(=O)(=O)C5=CC=CC=C5F)CO		chebi:35358		lincs	LSM-9279;	;formula	C22H24FN3O6S
chebi:59856				P. aeruginosa immunotype 3 O-specific polysaccharide		Pseudomonas aeruginosa immunotype 3 O-PS repeating unit	[(->4)-beta-D-ManpNAc3AmA-(1->4)-alpha-L-GulpN2Ac2A-(1->3)-beta-D-FucpNAc-(1->)]n	702.66430	Pseudomonas aeruginosa immunotype 3 O-specific polysaccharide	[(->4)-beta-D-ManNAc3AmA-(1->4)-alpha-L-GulN2Ac2A-(1->3)-beta-D-FucNAc-(1->)]n	[(->4)-beta-3-acetamidino-2-acetamido-2,3-dideoxy-D-mannuronosyl-(1->4)-alpha-2,3-diacetamido-2,3-dideoxy-L-guluronosyl-(1->3)-beta-N-acetyl-D-fucosaminyl-(1->)]n	C28H42N6O15	P. aeruginosa immunotype 3 O-PS repeating unit				pmid	2429671;	;formula	C28H42N6O15
chebi:81688				3-o-Ethyl-L-ascorbic acid		204.17730	CCOC1=C(O)[C@H](OC1=O)[C@@H](O)CO	GXRFOOHMMLYYNW-UJURSFKZSA-N	InChI=1S/C8H12O6/c1-2-13-7-5(11)6(4(10)3-9)14-8(7)12/h4,6,9-11H,2-3H2,1H3/t4-,6+/m0/s1	C8H12O6	L-ascorbic acid ethyl ester		chebi:50523		kegg	C18342;	;formula	C8H12O6
chebi:97143				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester		InChI=1S/C15H24F3NO5/c1-22-14(21)6-11-2-3-12-13(24-11)9-23-8-10(20)7-19(12)5-4-15(16,17)18/h10-13,20H,2-9H2,1H3/t10-,11-,12+,13-/m1/s1	C15H24F3NO5	COC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2CCC(F)(F)F)O	355.351	NGKDTDLAKVOKMV-FVCCEPFGSA-N				lincs	LSM-8522;	;formula	C15H24F3NO5
chebi:17761		chebi:12487	chebi:7242	chebi:23074	chebi:13954		ceramide		ceramides	Cer	N-acylated sphingoid	100.09590	a ceramide	Ceramide	C4H6NO2R3	O[C@H]([*])[C@H](C[*])NC([*])=O		chebi:37622		wikipedia	Ceramide;	;kegg	C00195;	;lipid_maps_class	LMSP02;	;pmid	7542630;	;formula	C4H6NO2R3
chebi:25427				mugineic acids		MAs	mugineic acid family phytosiderophores		chebi:27093	chebi:46891		formula	
chebi:131270				4-fluoro-N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C22H32FN5O5S/c1-16-11-28(17(2)14-29)22(30)5-4-10-27-12-19(24-25-27)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,12,16-17,21,29H,4-5,10-11,13-15H2,1-3H3/t16-,17+,21-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@H](C)CO	C22H32FN5O5S	497.585	RIYOEJIKZKGUHQ-FVJLSDCUSA-N		chebi:24995		lincs	LSM-24862;	;formula	C22H32FN5O5S
chebi:3825				Colubrin		Colubrin	C48H76O18	CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@@H]3[C@@H]5[C@]6(C[C@@]43CO6)O[C@H](C[C@]5(C)O)C=C(C)C)C2(C)C)OC[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	ZIUOAVDHMLNSNY-QGEXMSAISA-N	InChI=1S/C48H76O18/c1-22(2)15-24-16-46(8,57)39-25-9-10-30-44(6)13-12-31(43(4,5)29(44)11-14-45(30,7)47(25)20-48(39,66-24)60-21-47)63-41-38(61-23(3)50)36(27(52)19-59-41)64-42-37(34(55)33(54)28(17-49)62-42)65-40-35(56)32(53)26(51)18-58-40/h15,24-42,49,51-57H,9-14,16-21H2,1-8H3/t24-,25+,26+,27-,28+,29-,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40-,41-,42-,44-,45+,46-,47-,48-/m0/s1	941.108				cas	87834-09-1;	;kegg	C08936;	;knapsack	C00003510;	;formula	C48H76O18
chebi:62575				alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer		C65H112N3O37R	1527.58270	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	(Gal)3 (GalNAc)1 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1	alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O		chebi:24121	chebi:36640		kegg	G05174;	;pmid	1528196;	;formula	C65H112N3O37R
chebi:70249				25-O-anhydrocimigenol 3-O-alpha-L-arabinopyranoside		[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)=C)O2	602.79850	InChI=1S/C35H54O8/c1-17(2)26-20-14-18(3)27-31(6)12-13-34-16-33(34)11-10-23(41-28-25(38)24(37)19(36)15-40-28)30(4,5)21(33)8-9-22(34)32(31,7)29(39)35(27,42-20)43-26/h18-29,36-39H,1,8-16H2,2-7H3/t18-,19+,20-,21+,22+,23+,24+,25-,26-,27-,28+,29-,31-,32-,33-,34+,35+/m1/s1	CVBALRXHSITZGC-KVIXFTAMSA-N	C35H54O8				pmid	21082802;	;formula	C35H54O8
chebi:128932				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		VHEBRLFBVVIGEB-OJLQRUNKSA-N	C25H33Cl2N3O5S	558.520	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	InChI=1S/C25H33Cl2N3O5S/c1-16-12-30(17(2)15-31)25(32)11-19-10-20(28-36(4,33)34)6-8-23(19)35-24(16)14-29(3)13-18-5-7-21(26)22(27)9-18/h5-10,16-17,24,28,31H,11-15H2,1-4H3/t16-,17-,24+/m1/s1		chebi:35358		lincs	LSM-40484;	;formula	C25H33Cl2N3O5S
chebi:8944				S-adenosyl-4-methylthio-2-oxobutanoic acid		C15H20N5O6S	InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/p+1/t8-,10-,11-,14-,27?/m1/s1	(3-carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfanium	UOKVQQMBGVMXPU-CJPDYEHRSA-O	(3-carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfonium	{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(3-carboxy-3-oxopropyl)methylsulfonium	398.41540	S-Adenosyl-4-methylthio-2-oxobutanoate	C[S+](CCC(=O)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12				kegg	C04425;	;formula	C15H20N5O6S
chebi:89917				Lactodifucotetraose		O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H]([C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O)[C@H](O)CO)C=O)CO)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C	634.580	O-6-Deoxy-alpha-L-galactopyranosyl-(1->2)-O-beta-delta-galactopyranosyl-(1->4)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-delta-Glucopyranose (8Cl)	BRHHWBDLMUBZQQ-JZEMXWCPSA-N	C24H42O19	InChI=1S/C24H42O19/c1-6-11(29)15(33)18(36)22(38-6)42-20(13(31)8(28)3-25)10(5-27)41-24-21(17(35)14(32)9(4-26)40-24)43-23-19(37)16(34)12(30)7(2)39-23/h5-26,28-37H,3-4H2,1-2H3/t6-,7-,8+,9+,10-,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22-,23-,24+/m0/s1	O-alpha-L-Fucopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->4)-O-[alpha-L-fucopyranosyl-(1->3)]-Glucopyranose (7CI)	O-alpha-L-Fucopyranosyl-(1->2)-O-beta-delta-galactopyranosyl-(1->4)-O-[alpha-L-fucopyranosyl-(1->3)]-Glucopyranose (7CI)	O-6-Deoxy-alpha-L-galactopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->4)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-D-Glucopyranose (8Cl)	(2R,3S,4R,5R)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5,6-trihydroxy-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexanal				cas	20768-11-0;	;hmdb	HMDB06587;	;pmid	17375110	510288	2246719	15343178	11787698;	;formula	C24H42O19
chebi:38029				carbohydrate sulfonate		carbohydrate sulfonates		chebi:33551		formula	
chebi:121413				N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[(2-hydroxyphenyl)methyl]-4-piperidinecarboxamide		347.496	C20H33N3O2	CC(C)(CNC(=O)C1CCN(CC1)CC2=CC=CC=C2O)CN(C)C	LRXLNMZQHZJZBB-UHFFFAOYSA-N	InChI=1S/C20H33N3O2/c1-20(2,15-22(3)4)14-21-19(25)16-9-11-23(12-10-16)13-17-7-5-6-8-18(17)24/h5-8,16,24H,9-15H2,1-4H3,(H,21,25)				lincs	LSM-32856;	;formula	C20H33N3O2
chebi:98864				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-[(1-methyl-4-imidazolyl)sulfonyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide		PSOMVEOYXZFBLO-NMLBUPMWSA-N	496.554	InChI=1S/C22H29FN4O6S/c1-26-11-22(25-14-26)34(30,31)27-10-17(28)12-32-13-20-19(27)6-5-18(33-20)8-21(29)24-9-15-3-2-4-16(23)7-15/h2-4,7,11,14,17-20,28H,5-6,8-10,12-13H2,1H3,(H,24,29)/t17-,18+,19+,20-/m0/s1	CN1C=C(N=C1)S(=O)(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)NCC4=CC(=CC=C4)F)O	C22H29FN4O6S				lincs	LSM-10243;	;formula	C22H29FN4O6S
chebi:92324				LSM-2392		373.448	C23H23N3O2	CC1=CC=C(C=C1)CN2C(=O)[C@@H]3CC4=C(C(N3C2=O)(C)C)NC5=CC=CC=C45	InChI=1S/C23H23N3O2/c1-14-8-10-15(11-9-14)13-25-21(27)19-12-17-16-6-4-5-7-18(16)24-20(17)23(2,3)26(19)22(25)28/h4-11,19,24H,12-13H2,1-3H3/t19-/m0/s1	XLHDISIHIXXBEP-IBGZPJMESA-N				lincs	LSM-2392;	;formula	C23H23N3O2
chebi:112931				4-[3-(2-chloro-1-oxoethyl)-2,5-dimethyl-1-pyrrolyl]-1,5-dimethyl-2-phenyl-3-pyrazolone		357.835	C19H20ClN3O2	CC1=CC(=C(N1C2=C(N(N(C2=O)C3=CC=CC=C3)C)C)C)C(=O)CCl	RGVJYHXOUGSGIM-UHFFFAOYSA-N	InChI=1S/C19H20ClN3O2/c1-12-10-16(17(24)11-20)13(2)22(12)18-14(3)21(4)23(19(18)25)15-8-6-5-7-9-15/h5-10H,11H2,1-4H3				lincs	LSM-24341;	;formula	C19H20ClN3O2
chebi:81864				Monoammonium glycyrrhizinate		N.C[C@]12CC[C@@](C)(C[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)CC[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(O)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(O)=O	InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1	C42H65NO16	ILRKKHJEINIICQ-OOFFSTKBSA-N	839.96260				cas	53956-04-0;	;kegg	D04987	C18610;	;formula	C42H65NO16
chebi:63866				octadecan-1-amine		Stearamine	REYJJPSVUYRZGE-UHFFFAOYSA-N	269.50900	C18H39N	octadecan-1-amine	1-Aminooctadecane	Octadecylamine	n-Octadecylamine	CCCCCCCCCCCCCCCCCCN	Monooctadecylamine	1-octadecanamine	InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3	Stearylamine	1-Octadecylamine	Stearyl amine	n-Stearylamine		chebi:17062		cas	124-30-1;	;pmid	21147483	21561069	22084830;	;formula	C18H39N;	;reaxys	636111
chebi:79907				5alpha-Androst-1-ene-3,11,17-trione		NYLSQMMWVJMFFO-XNTXBEAUSA-N	C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@]34C)[C@@H]1CCC2=O	300.39210	C19H24O3	InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-8,11,13-14,17H,3-6,9-10H2,1-2H3/t11-,13-,14-,17+,18-,19-/m0/s1				kegg	C15406;	;formula	C19H24O3
chebi:71015				perampanel hydrate		1451.58460	PDWMJDKMSASBNE-UHFFFAOYSA-N	InChI=1S/4C23H15N3O.3H2O/c4*24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19;;;/h4*1-14,16H;3*1H2	C92H66N12O7	2-(6'-oxo-1'-phenyl-1',6'-dihydro-2,3'-bipyridin-5'-yl)benzonitrile--water(4/3)	O.O.O.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N	Fycompa				formula	C92H66N12O7
chebi:89266				PG(18:0/18:2(9Z,12Z))		GPG(18:0/18:2w6)	PG(36:2)	GPG(18:0/18:2n6)	Phosphatidylglycerol(36:2)	PG(18:0/18:2w6)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid	775.046	1-Octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-glycerol)	InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,39-40,43-44H,3-11,13,15-17,19,21-38H2,1-2H3,(H,47,48)/b14-12-,20-18-/t39-,40+/m0/s1	Phosphatidylglycerol(18:0/18:2)	GPG(18:0/18:2)	1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphoglycerol	PG(18:0/18:2)	PG(18:0/18:2n6)	Phosphatidylglycerol(18:0/18:2n6)	JPRWHUSRRGNLOV-KKUBIFFLSA-N	GPG(36:2)	C42H79O10P	Phosphatidylglycerol(18:0/18:2w6)	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O		chebi:17517		hmdb	HMDB10605;	;pmid	20671299;	;formula	C42H79O10P
chebi:73056				3-hydroxydodecanoylcarnitine		ULWDPUHFMOBGFJ-UHFFFAOYSA-N	InChI=1S/C19H37NO5/c1-5-6-7-8-9-10-11-12-16(21)13-19(24)25-17(14-18(22)23)15-20(2,3)4/h16-17,21H,5-15H2,1-4H3	CCCCCCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	3-hydroxylauroylcarnitine	C19H37NO5	3-[(3-hydroxydodecanoyl)oxy]-4-(trimethylammonio)butanoate	359.50080	3-[(3-hydroxydodecanoyl)oxy]-4-(trimethylazaniumyl)butanoate		chebi:33308	chebi:17387		pmid	23315938;	;formula	C19H37NO5
chebi:51966				DY-676		InChI=1S/C42H46N2O9S2.Na/c1-6-44-36-26-38-33(25-32(36)28(2)27-41(44,3)4)30(23-37(53-38)29-13-8-7-9-14-29)15-10-16-39-42(5,20-11-17-40(45)46)34-24-31(55(50,51)52)18-19-35(34)43(39)21-12-22-54(47,48)49;/h7-10,13-16,18-19,23-27H,6,11-12,17,20-22H2,1-5H3,(H2-,45,46,47,48,49,50,51,52);/q;+1/p-1	WEZOMSPPHBSBEB-UHFFFAOYSA-M	[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O	sodium 3-(3-carboxypropyl)-2-[3-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	C42H45N2NaO9S2	808.93400				formula	C42H45N2NaO9S2
chebi:128322				4-[[(6S,7S,8S)-8-(hydroxymethyl)-2-oxo-7-[4-(3-pyridinyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-4-yl]methyl]benzoic acid methyl ester		C27H27N3O4	UKHLHKFXXKIOBA-MZKUHISZSA-N	457.522	COC(=O)C1=CC=C(C=C1)CN2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CN=CC=C5	InChI=1S/C27H27N3O4/c1-34-27(33)21-6-4-18(5-7-21)14-29-15-23-26(24(17-31)30(23)25(32)16-29)20-10-8-19(9-11-20)22-3-2-12-28-13-22/h2-13,23-24,26,31H,14-17H2,1H3/t23-,24-,26+/m1/s1				lincs	LSM-39877;	;formula	C27H27N3O4
chebi:23000				caprolactams				chebi:24995		formula	
chebi:94409				5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiazolidine-2,4-dione		IRNJSRAGRIZIHD-UHFFFAOYSA-N	CCC1=CN=C(C=C1)C(=O)COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3	InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24)	370.424	C19H18N2O4S		chebi:35618		lincs	LSM-5100;	;formula	C19H18N2O4S
chebi:58793				2-O-sinapoyl-D-glucarate(2-)		(2S,3S,4S,5R)-2,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}hexanedioate	C17H18O12	InChI=1S/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)/p-2/b4-3+/t12-,13-,14-,15+/m0/s1	XQQYFEOTBHJJDK-GRRSETRSSA-L	2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucarate	COc1cc(cc(OC)c1O)\\C=C\\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C([O-])=O)C([O-])=O	414.31760	2-O-sinapoyl-D-glucarate		chebi:28965		formula	C17H18O12
chebi:82809				agrocin 84		CC(C)[C@@H](O)[C@H](O)C(=O)NP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NP(O)(=O)OC3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)ncnc12	Agrocin	YNCRAYSPLQSJIP-JHNPATRKSA-N	718.49880	InChI=1S/C22H36N6O17P2/c1-7(2)11(31)14(34)20(37)27-46(38,39)42-4-9-12(32)15(35)21(43-9)28-6-25-10-18(23-5-24-19(10)28)26-47(40,41)45-22-16(36)13(33)17(44-22)8(30)3-29/h5-9,11-17,21-22,29-36H,3-4H2,1-2H3,(H2,27,37,38,39)(H2,23,24,26,40,41)/t8-,9-,11-,12-,13-,14+,15-,16-,17+,21-,22?/m1/s1	C22H36N6O17P2				cas	59111-78-3;	;hmdb	HMDB30532;	;pmid	16347881	18944744	12549403	23361008	19445596	2987991	984792	16731618	6444087	670092	6263633	2442139	6294705	834287	507786	1152843;	;formula	C22H36N6O17P2;	;knapsack	C00018184
chebi:127181				[(8S,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C28H36N2O4S/c1-21(2)8-6-9-22-12-14-23(15-13-22)28-26-19-29(16-4-5-17-30(26)27(28)20-31)35(32,33)25-11-7-10-24(18-25)34-3/h7,10-15,18,21,26-28,31H,4-5,8,16-17,19-20H2,1-3H3/t26-,27+,28+/m1/s1	C28H36N2O4S	WJFNNSWULALGOK-PKTNWEFCSA-N	496.664	CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=CC(=C4)OC				lincs	LSM-38741;	;formula	C28H36N2O4S
chebi:17963		chebi:19059	chebi:639	chebi:11263		1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine		CN1CCC(=CC1)c1ccccc1	PLRACCBDVIHHLZ-UHFFFAOYSA-N	1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine	MPTP	1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine	InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3	C12H15N	173.25424				wikipedia	MPTP;	;kegg	C04599;	;formula	C12H15N;	;cas	28289-54-5;	;pmid	21798732	23296790	21830164	22393538;	;reaxys	133712
chebi:91931				3,5-dichlorobenzoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester		CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl	InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3	C15H17Cl2NO2	MNJNPLVXBISNSX-UHFFFAOYSA-N	314.207		chebi:36054		lincs	LSM-1871;	;formula	C15H17Cl2NO2
chebi:21099				D-tagaturonic acid		D-arabino-hex-5-ulosonic acid	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/t3-,4-,5+/m1/s1	IZSRJDGCGRAUAR-WDCZJNDASA-N	194.13940	C6H10O7	OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O		chebi:26845		formula	C6H10O7
chebi:40939				9-NITRO-5,12-DIHYDRO-7H-BENZO[2,3]AZEPINO[4,5-B]INDOL-6-ONE		C16H11N3O3	OLUKILHGKRVDCT-UHFFFAOYSA-N	9-nitro-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one	InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)	C1C2=C(C3=CC=CC=C3NC1=O)NC4=C2C=C(C=C4)[N+](=O)[O-]	9-NITRO-5,12-DIHYDRO-7H-BENZO[2,3]AZEPINO[4,5-B]INDOL-6-ONE	293.27696				pdbechem	ATU;	;lincs	LSM-6558;	;formula	C16H11N3O3
chebi:8454				progoitrin(1-)		388.394	(R)-2-hydroxybut-3-enylglucosinolate	C11H18NO9S2	InChI=1S/C11H19NO9S2/c1-2-5(14)3-7(12-23(18,19)20)22-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/b12-7-/t5-,6+,8+,9-,10+,11-/m0/s1	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\S([O-])(=O)=O)/C[C@H](C=C)O	1-S-[(1Z,3R)-3-hydroxy-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose	(R)-2-hydroxy-3-butenyl glucosinolate	LHAVWGNSJBYOAH-ZLKQMKLXSA-M	Progoitrin		chebi:47798		beilstein	6640047	3725711;	;cas	585-95-5;	;kegg	C08425;	;reaxys	6640047;	;formula	C11H18NO9S2
chebi:112677				2,3,5,6-tetramethyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide		JUZLMBVWPRSVEE-UHFFFAOYSA-N	C18H20N2O2S2	360.496	CC1=CC(=C(C(=C1C)S(=O)(=O)NC2=CC3=C(C=C2)SC(=N3)C)C)C	InChI=1S/C18H20N2O2S2/c1-10-8-11(2)13(4)18(12(10)3)24(21,22)20-15-6-7-17-16(9-15)19-14(5)23-17/h6-9,20H,1-5H3		chebi:35358		lincs	LSM-24087;	;formula	C18H20N2O2S2
chebi:29664				phospho(1-aminoethyl)(2-carboxypropyl)phosphinic acid		Phosphophosphinate	C6H15NO7P2	C[C@@H](N)P(=O)(C[C@H](C)C(O)=O)OP(O)(O)=O	BAIYWTZQRMCJBV-FMMPLYQGSA-N	InChI=1S/C6H15NO7P2/c1-4(6(8)9)3-15(10,5(2)7)14-16(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-,15?/m0/s1	275.134				pdbechem	PHY;	;kegg	C12022;	;formula	C6H15NO7P2
chebi:67600				2alpha,3beta-dihydroxy-20(29)-lupen-28-oic acid		InChI=1S/C30H48O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22+,23+,24-,27-,28+,29+,30-/m0/s1	2alpha,3beta-dihydroxylup-20(29)-en-28-oic acid	2alpha-hydroxybetulinic acid	C30H48O4	CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O	472.69970	PFCVZKFJHRCLCC-PGOIBATFSA-N		chebi:35972		cas	19533-92-7;	;kegg	C16912;	;pmid	21428418;	;formula	C30H48O4;	;reaxys	5648545
chebi:73037				(2E)-octenoylcarnitine		InChI=1S/C15H27NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h9-10,13H,5-8,11-12H2,1-4H3/b10-9+	3-[(2E)-oct-2-enoyloxy]-4-(trimethylammonio)butanoate	CCCCC\\C=C\\C(=O)OC(CC([O-])=O)C[N+](C)(C)C	285.37920	LOSHAHDSFZXVCT-MDZDMXLPSA-N	3-[(2E)-oct-2-enoyloxy]-4-(trimethylazaniumyl)butanoate	trans-2-octenoylcarnitine	C15H27NO4		chebi:33308	chebi:17387		pmid	23315938;	;formula	C15H27NO4
chebi:119110				2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		411.495	C23H29N3O4	InChI=1S/C23H29N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-9,12,16,19-21,27H,10-11,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19+,20-,21+/m1/s1	YNMAXJORQBUKHH-RCOXNQKVSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3				lincs	LSM-30559;	;formula	C23H29N3O4
chebi:29648				Naphthyl dipeptide		C25H30N4O2	InChI=1S/C25H30N4O2/c1-29(25(31)22(27)16-18-8-3-2-4-9-18)23(12-7-15-26)24(30)28-21-14-13-19-10-5-6-11-20(19)17-21/h2-6,8-11,13-14,17,22-23H,7,12,15-16,26-27H2,1H3,(H,28,30)/t22-,23-/m0/s1	418.532	CN([C@@H](CCCN)C(=O)Nc1ccc2ccccc2c1)C(=O)[C@@H](N)Cc1ccccc1	WTQHFOVGYYYXQG-GOTSBHOMSA-N	Naphthyl dipeptide		chebi:16670		kegg	C12062;	;formula	C25H30N4O2
chebi:52954				Alexa Fluor 488 meta-isomer(2-)		InChI=1S/C21H14N2O11S2/c22-13-5-3-10-15(9-2-1-8(20(24)25)7-12(9)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33)/p-2	C21H12N2O11S2	YVIJCAVEXNFXIS-UHFFFAOYSA-L	532.45700	5-carboxy-2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzoate	Nc1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O		chebi:33554		formula	C21H12N2O11S2
chebi:16991		chebi:13302	chebi:4291	chebi:33698	chebi:21123		deoxyribonucleic acid		thymus nucleic acid	DNAn+1	DNS	desoxyribose nucleic acid	(Deoxyribonucleotide)m	(Deoxyribonucleotide)n+m	(Deoxyribonucleotide)n	Desoxyribonukleinsaeure	deoxyribonucleic acids	DNAn	DNA	Deoxyribonucleic acid		chebi:33696		cas	9007-49-2;	;kegg	C00039
chebi:59083				3-methylisoeugenol		2-methoxy-3-methyl-4-(1-prop-1-en-1-yl)phenol	2-methoxy-3-methyl-4-(prop-1-enyl)phenol	COc1c(O)ccc(C=CC)c1C	178.22770	C11H14O2	3-methyl isoeugenol	HHZIHDLTDXMWGF-UHFFFAOYSA-N	InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12)11(13-3)8(9)2/h4-7,12H,1-3H3				reaxys	25496323;	;formula	C11H14O2;	;pmid	9084914
chebi:93687				cyclopentanecarboxylic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		InChI=1S/C22H20N2O3S/c25-21(17-9-1-2-10-17)26-14-5-6-15-28-22-24-23-20(27-22)19-13-7-11-16-8-3-4-12-18(16)19/h3-4,7-8,11-13,17H,1-2,9-10,14-15H2	C22H20N2O3S	392.473	C1CCC(C1)C(=O)OCC#CCSC2=NN=C(O2)C3=CC=CC4=CC=CC=C43	TWBLXDMATPNMRQ-UHFFFAOYSA-N				lincs	LSM-4166;	;formula	C22H20N2O3S
chebi:128015				(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC(=CC=C3)F)[C@H](C)CO	InChI=1S/C27H35FN4O3/c1-19-15-32(20(2)18-33)27(34)24-13-21(9-7-11-30(3)4)14-29-26(24)35-25(19)17-31(5)16-22-8-6-10-23(28)12-22/h6,8,10,12-14,19-20,25,33H,11,15-18H2,1-5H3/t19-,20+,25-/m0/s1	482.591	C27H35FN4O3	UOHQMYXKCBJNRU-DFIYOIEZSA-N				lincs	LSM-39571;	;formula	C27H35FN4O3
chebi:15852		chebi:22589	chebi:13851	chebi:2794		aquacob(III)alamin		aquacob(III)alamin	Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-aquacobamide	Aquacob(III)alamin	Aquacobalamin	YOZNUFWCRFCGIH-WZHZPDAFSA-L	C62H90CoN13O15P	[H][O+]([H])[Co-3]1234N5C6=C(C)C7=[N+]1C(=CC1=[N+]2C(=C(C)C2=[N+]3[C@@](C)([C@@]5([H])[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[n+]4c4cc(C)c(C)cc34)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O	1347.36310	InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1	vitamin B-12a	aquacobalamin		chebi:23333		cas	13422-52-1;	;kegg	C00992;	;formula	C62H90CoN13O15P
chebi:100827				2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-(2-pyridin-4-ylethyl)acetamide		C1C[C@H]([C@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)CC3=CC=CC=N3	GUCCOCGWZUYAMY-XUVXKRRUSA-N	412.483	InChI=1S/C22H28N4O4/c27-15-20-19(26-22(29)13-17-3-1-2-9-24-17)5-4-18(30-20)14-21(28)25-12-8-16-6-10-23-11-7-16/h1-3,6-7,9-11,18-20,27H,4-5,8,12-15H2,(H,25,28)(H,26,29)/t18-,19+,20+/m0/s1	C22H28N4O4				lincs	LSM-12201;	;formula	C22H28N4O4
chebi:122394				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide		CAYTZIHCJIWWNW-QYZOEREBSA-N	C21H32N4O5	InChI=1S/C21H32N4O5/c26-15-19-18(24-20(27)13-16-3-1-2-7-22-16)5-4-17(30-19)6-8-23-21(28)14-25-9-11-29-12-10-25/h1-3,7,17-19,26H,4-6,8-15H2,(H,23,28)(H,24,27)/t17-,18+,19+/m1/s1	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)CC3=CC=CC=N3	420.503		chebi:22475		lincs	LSM-33837;	;formula	C21H32N4O5
chebi:63117				alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-3-deoxy-D-GlcNAc		CC(=O)N[C@@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)OC1O	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-3-deoxy-N-acetyl-D-glucosamine	alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2,3-dideoxy-D-ribo-hexopyranose	529.48960	C20H35NO15	Galalpha1-3Galbeta1-4[3-deoxy]GlcNAc	InChI=1S/C20H35NO15/c1-6(25)21-7-2-8(9(3-22)32-18(7)31)33-20-16(30)17(13(27)11(5-24)35-20)36-19-15(29)14(28)12(26)10(4-23)34-19/h7-20,22-24,26-31H,2-5H2,1H3,(H,21,25)/t7-,8+,9-,10-,11-,12+,13+,14+,15-,16-,17+,18?,19-,20-/m1/s1	alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-3-deoxy-D-GlcNAc	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-2-acetamido-2,3-dideoxy-D-ribo-hexose	VEAVMGSLNYLYBY-ODZULQQKSA-N				pmid	9753344;	;formula	C20H35NO15
chebi:84468				12-PAHSA		12-(palmitoyloxy)stearic acid	12-(palmitoyloxy)octadecanoic acid	538.88540	XXHBLSWAKHZVLN-UHFFFAOYSA-N	CCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(O)=O	InChI=1S/C34H66O4/c1-3-5-7-9-10-11-12-13-14-15-20-23-27-31-34(37)38-32(28-24-8-6-4-2)29-25-21-18-16-17-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)	palmitic acid-12-hydroxystearic acid	C34H66O4	12-(hexadecanoyloxy)octadecanoic acid		chebi:84426	chebi:15904		pmid	25303528;	;formula	C34H66O4
chebi:37451		chebi:24007	chebi:4908		3alpha-hydroxy-5beta-androstan-17-one 3-glucosiduronic acid		VFUIRAVTUVCQTF-SDHZCXLISA-N	466.56442	3alpha-hydroxyetiocholan-17-one 3-glucosiduronic acid	3alpha-hydroxyetiocholan-17-one 3-glucuronide	[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13-,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/s1	Etiocholan-3alpha-ol-17-one 3-glucuronide	C25H38O8	etiocholan-3alpha-ol-17-one 3-glucuronoside	17-oxo-5beta-androstan-3alpha-yl beta-D-glucopyranosiduronic acid		chebi:26763		cas	3602-09-3;	;kegg	C11136;	;formula	C25H38O8;	;lipid_maps_instance	LMST05010014
chebi:51280		chebi:51279	chebi:38533		S-methyl thioacetate		methyl thioacetate	CSC(C)=O	ethanethioic acid, S-methyl ester	InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3	methylthioacetate	methanethiol acetate	thioacetic acid S-methyl ester	S-methyl ethanethioate	C3H6OS	CH3C(O)SCH3	90.14514	OATSQCXMYKYFQO-UHFFFAOYSA-N	methyl ethanethioate		chebi:51277		cas	1534-08-3;	;beilstein	1736664;	;gmelin	1316927;	;formula	90.14514	C3H6OS
chebi:9939				vecuronium		C34H57N2O4	BGSZAXLLHYERSY-XQIGCQGXSA-N	(2beta,3alpha,5alpha,16beta,17beta)-3,17-diacetoxy-16-(1-methylpiperidinium-1-yl)-2-(piperidin-1-yl)androstane	557.82740	InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1	[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)N1CCCCC1		chebi:47622	chebi:35509	chebi:35267		cas	86029-43-8;	;kegg	C07553;	;formula	C34H57N2O4;	;beilstein	7173466;	;drugbank	DB01339;	;pmid	23769073	23641322	23200725	24067332	10594422	23903895	8179178	7574008	17667569;	;reaxys	7173466
chebi:3127				bisoprolol		(+-)-1-((alpha-(2-Isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol	Bisoprolol	325.44308	bisoprololum	CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1	InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3	(RS)-1-(4-(2-Isopropoxyethoxymethyl)phenoxy)-3-(isopropylamino)-2-propanol	bisoprolol	C18H31NO4	VHYCDWMUTMEGQY-UHFFFAOYSA-N	1-{4-[(2-isopropoxyethoxy)methyl]phenoxy}-3-(isopropylamino)propan-2-ol		chebi:32863	chebi:35681		wikipedia	Bisoprolol;	;lincs	LSM-1886;	;kegg	C06852	D02342;	;formula	C18H31NO4;	;patent	US4258062	BE859425;	;cas	66722-44-9;	;drugbank	DB00612
chebi:74565				1-stearoyl-sn-glycero-3-phosphate(2-)		InChI=1S/C21H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h20,22H,2-19H2,1H3,(H2,24,25,26)/p-2/t20-/m1/s1	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O	LAYXSTYJRSVXIH-HXUWFJFHSA-L	436.51980	1-octadecanoyl-sn-glycero-3-phosphate	1-octadecanoyl-sn-glycero-3-phosphate(2-)	C21H41O7P	(2R)-2-hydroxy-3-(octadecanoyloxy)propyl phosphate	(2R)-2-hydroxy-3-(stearoyloxy)propyl phosphate		chebi:57970		formula	C21H41O7P
chebi:16709		chebi:8671	chebi:14981	chebi:26429		pyridoxine		3-hydroxy-4,5-dimethylol-alpha-picoline	C8H11NO3	169.17788	Cc1ncc(CO)c(CO)c1O	5-hydroxy-6-methyl-3,4-pyridinedimethanol	InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3	LXNHXLLTXMVWPM-UHFFFAOYSA-N	pyridoxine	Pyridoxol	2-methyl-3-hydroxy-4,5-dihydroxymethylpyridine	vitamin B6	4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol	3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine	Pyridoxine				wikipedia	Pyridoxine;	;lincs	LSM-5324;	;kegg	D08454	C00314;	;formula	C8H11NO3;	;cas	65-23-6;	;knapsack	C00001551;	;pmid	2580028	24035968;	;beilstein	139854;	;hmdb	HMDB00239;	;gmelin	563676;	;drugbank	DB00165;	;reaxys	139854
chebi:102246				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(3-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		UAPJRYKULVRBJS-YALMDMJRSA-N	481.542	InChI=1S/C26H31N3O6/c30-15-23-25-21(11-19(34-23)12-24(31)28-14-16-2-1-7-27-13-16)20-10-18(3-4-22(20)35-25)29-26(32)17-5-8-33-9-6-17/h1-4,7,10,13,17,19,21,23,25,30H,5-6,8-9,11-12,14-15H2,(H,28,31)(H,29,32)/t19-,21-,23-,25+/m0/s1	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CN=CC=C5	C26H31N3O6				lincs	LSM-13602;	;formula	C26H31N3O6
chebi:71751				phosphatidylethanolamine 42:4 zwitterion		C47H86NO8P	PE 42:4	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	phosphatidylethanolamine(42:4)	824.1614	PE(42:4)		chebi:64612		formula	C47H86NO8P
chebi:2108				5-O-Methylalloptaeroxylin		5-O-Methylalloptaeroxylin	Perforatin A	C16H16O4	InChI=1S/C16H16O4/c1-9-7-11(17)14-13(18-4)8-12-10(15(14)19-9)5-6-16(2,3)20-12/h5-8H,1-4H3	272.296	KADZFFQFRJPWDH-UHFFFAOYSA-N	COc1cc2OC(C)(C)C=Cc2c2oc(C)cc(=O)c12				cas	35930-31-5;	;kegg	C09014;	;knapsack	C00002436;	;formula	C16H16O4
chebi:63662				11alpha-hydroxy-ent-cassa-12,15-diene		288.46750	[H][C@]12CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])[C@H](O)C=C(C=C)[C@H]2C	C20H32O	ent-11beta-hydroxycassa-12,15-diene	InChI=1S/C20H32O/c1-6-14-12-16(21)18-15(13(14)2)8-9-17-19(3,4)10-7-11-20(17,18)5/h6,12-13,15-18,21H,1,7-11H2,2-5H3/t13-,15-,16-,17-,18+,20-/m1/s1	13-ethenyl-14beta-methyl-5beta,8alpha,9beta,10alpha-podocarp-12-en-11alpha-ol	QVNGTMWSHFUMFR-UKQDEDAGSA-N		chebi:35681		formula	C20H32O
chebi:101979				LSM-13340		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C#N)[C@@H](C)CO	InChI=1S/C30H33N3O5S/c1-21-17-33(22(2)19-34)30(35)28-14-7-6-13-27(28)26-12-5-4-10-24(26)20-38-29(21)18-32(3)39(36,37)25-11-8-9-23(15-25)16-31/h4-15,21-22,29,34H,17-20H2,1-3H3/t21-,22-,29+/m0/s1	C30H33N3O5S	547.667	RWOMJVAVZPFCIF-IHMCZWCLSA-N		chebi:35358		lincs	LSM-13340;	;formula	C30H33N3O5S
chebi:125668				3-(2-aminoethyl)-1H-indol-5-amine		InChI=1S/C10H13N3/c11-4-3-7-6-13-10-2-1-8(12)5-9(7)10/h1-2,5-6,13H,3-4,11-12H2	C1=CC2=C(C=C1N)C(=CN2)CCN	RTGQKAIBLWKUEF-UHFFFAOYSA-N	C10H13N3	175.231				lincs	LSM-37235;	;formula	C10H13N3
chebi:78026				6,7,4'-trihydroxyflavanone		InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-5,7,14,16,18-19H,6H2	C15H12O5	6,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	UABMFOBSIHSWFQ-UHFFFAOYSA-N	272.25280	Oc1ccc(cc1)C1CC(=O)c2cc(O)c(O)cc2O1		chebi:38739		kegg	C16232;	;reaxys	24942172;	;formula	C15H12O5;	;metacyc	CPD-6996
chebi:69729				Euphorbia substance SPr 5		C34H48O6	[H][C@]12CC(CO)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(=O)C(C)C)[C@H](OC\\C=C/C=C/C=C/CCC)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O	552.74130	InChI=1S/C34H48O6/c1-8-9-10-11-12-13-14-15-16-39-30-23(5)33(38)26-17-22(4)28(36)25(26)18-24(20-35)19-27(33)29-32(6,7)34(29,30)40-31(37)21(2)3/h10-15,17,19,21,23,25-27,29-30,35,38H,8-9,16,18,20H2,1-7H3/b11-10+,13-12+,15-14-/t23-,25+,26-,27+,29-,30-,33+,34-/m1/s1	NKOQECBSAYYRBF-NTAHFFFWSA-N				pmid	21928782;	;formula	C34H48O6
chebi:100800				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-phenoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid		C23H27NO8S	477.529	WUYMKGAOXGWOLL-MQYXYMALSA-N	C1C[C@@H]2[C@H](COC[C@H](CN2S(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@H]1CC(=O)O	InChI=1S/C23H27NO8S/c25-16-13-24(21-11-8-19(12-23(26)27)32-22(21)15-30-14-16)33(28,29)20-9-6-18(7-10-20)31-17-4-2-1-3-5-17/h1-7,9-10,16,19,21-22,25H,8,11-15H2,(H,26,27)/t16-,19+,21+,22-/m0/s1		chebi:35618		lincs	LSM-12174;	;formula	C23H27NO8S
chebi:126570				N-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		HIKKVCQPDRGGEN-WMVXZGOPSA-N	C36H55N3O7S	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)CC4CCCCC4	InChI=1S/C36H55N3O7S/c1-26-22-39(27(2)25-40)36(41)33-21-30(37-47(42,43)32-17-15-31(44-5)16-18-32)14-19-34(33)46-28(3)11-9-10-20-45-35(26)24-38(4)23-29-12-7-6-8-13-29/h14-19,21,26-29,35,37,40H,6-13,20,22-25H2,1-5H3/t26-,27+,28-,35+/m0/s1	673.905		chebi:24995		lincs	LSM-38134;	;formula	C36H55N3O7S
chebi:90474				1-(1Z-hexadecenyl)-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine		InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,33,36,40H,3-10,12,14-16,18,20,23-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b13-11-,19-17-,22-21-,36-33-/t40-/m1/s1	PE(P-16:0/20:3(8Z,11Z,14Z))	PE(P-16:0/20:3)	(15Z,19R)-25-amino-22-hydroxy-22-oxo-17,21,23-trioxa-22lambda(5)-phosphapentacos-15-en-19-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	1-(1Z-hexadecenyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-glycero-3-phosphoethanolamine	726.020	phosphoethanolamine (P-16:0/20:3)	P(OC[C@@H](CO/C=C\\CCCCCCCCCCCCCC)OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(=O)(OCCN)O	OFLIDIBZDKQXPD-UKFMZXQISA-N	C41H76NO7P		chebi:17476		hmdb	HMDB11351;	;formula	C41H76NO7P;	;lipid_maps_instance	LMGP02030027
chebi:125453				6-[4-(methylthio)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline		InChI=1S/C19H21NS/c1-21-15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3	295.444	C19H21NS	CSC1=CC=C(C=C1)C2CN3CCCC3C4=CC=CC=C24	YVKDUIAAPBKHMJ-UHFFFAOYSA-N				lincs	LSM-36945;	;formula	C19H21NS
chebi:7977				pentamidine isethionate		4,4'-(Pentane-1,5-diylbis(oxy))dibenzimidamide bis(2-hydroxyethanesulfonate)	4,4'-[pentane-1,5-diylbis(oxy)]dibenzenecarboximidamide bis(2-hydroxyethylsulfonate)	OCCS(O)(=O)=O.OCCS(O)(=O)=O.NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1	4,4'-(Pentamethylenedioxy)dibenzamidine bis(2-hydroxyethanesulfonate)	Pentamidine diisethionate	p,p'-(Pentamethylenedioxy)dibenzamidine bis(beta-hydroxyethanesulfonate)	[pentane-1,5-diylbis(oxy-4,1-phenylene)]bis(aminomethaniminium) bis(2-hydroxyethanesulfonate)	4,4'-Diamidinodiphenoxypentane di(beta-hydroxyethanesulfonate)	4,4'-Diamidino-alpha,omega-diphenoxypentane isethionate	YBVNFKZSMZGRAD-UHFFFAOYSA-N	InChI=1S/C19H24N4O2.2C2H6O4S/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23;2*3-1-2-7(4,5)6/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);2*3H,1-2H2,(H,4,5,6)	592.68300	C23H36N4O10S2				kegg	D00834;	;formula	C23H36N4O10S2;	;cas	140-64-7;	;drugbank	DB00738;	;pmid	18833075	1589716	18509543	22271285	19356780	19126051	22281895	18349360	18155842	19361701	19208882	18408970	19125672;	;reaxys	4286775
chebi:113623				(2R,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C31H39N3O4/c1-22-18-34(23(2)21-35)31(36)28-17-25(32(3)4)13-16-29(28)38-30(22)20-33(5)19-24-11-14-27(15-12-24)37-26-9-7-6-8-10-26/h6-17,22-23,30,35H,18-21H2,1-5H3/t22-,23-,30-/m0/s1	C31H39N3O4	517.660	WHHZCPPSCKMHDQ-ZRLASMASSA-N		chebi:35618		lincs	LSM-25055;	;formula	C31H39N3O4
chebi:26643				aldehydic acid		semialdehydes	semialdehyde	aldehydic acids	semi-aldehyde	semi-aldehydes	Semialdehyd		chebi:17478	chebi:25384		
chebi:3915				Crinasiadine		Crinasiadine	C14H9NO3	NVOXRHIABFKYOT-UHFFFAOYSA-N	InChI=1S/C14H9NO3/c16-14-10-6-13-12(17-7-18-13)5-9(10)8-3-1-2-4-11(8)15-14/h1-6H,7H2,(H,15,16)	O=c1[nH]c2ccccc2c2cc3OCOc3cc12	239.227				cas	40141-86-4;	;kegg	C10583;	;knapsack	C00002328;	;formula	C14H9NO3
chebi:48541				4-methoxycinnamic acid		p-Methoxycinnamic acid	178.18460	COc1ccc(C=CC(O)=O)cc1	3-(4-methoxyphenyl)prop-2-enoic acid	AFDXODALSZRGIH-UHFFFAOYSA-N	InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)	3-(4-methoxyphenyl)acrylic acid	3-(4-Methoxyphenyl)-2-propenoic acid	4-Methoxycinnamic acid	C10H10O3		chebi:61407		cas	830-09-1;	;reaxys	510468;	;formula	C10H10O3
chebi:60323				beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Gc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	GM1(NeuGc)	1338.39690	C56H96N3O32R	(Gal)2 (GalNAc)1 (Glc)1 (Neu5Gc)1 (Cer)1	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	GM1-NeuGc		chebi:36543		kegg	G00376;	;pmid	1383424;	;formula	C56H96N3O32R
chebi:78911				1,2-dioctanoyl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate)(3-)		PIP[5'](8:0/8:0)	CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC	InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)21(29)24(23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/p-3/t17-,20-,21-,22-,23-,24+,25-/m1/s1	1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate)	C25H45O16P2	663.56440	LKXJHTKDXMQMDM-DICZBTHZSA-K	(2R)-2,3-bis(octanoyloxy)propyl (1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonatooxy)cyclohexyl phosphate		chebi:57795		formula	C25H45O16P2
chebi:27669		chebi:7499	chebi:25493		neoastilbin		Neoastilbin	InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1	(2S,3S)-dihydroquercetin 3-O-alpha-L-rhamnoside	(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside	450.39278	C21H22O11	(2S,3S)-Taxifolin 3-rhamnoside	C[C@@H]1O[C@@H](O[C@H]2[C@@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O	ZROGCCBNZBKLEL-MFSALPCASA-N		chebi:48024	chebi:38742	chebi:72730	chebi:27848		beilstein	100565;	;kegg	C09803	C17449;	;formula	C21H22O11;	;cas	29838-67-3	54081-47-9;	;reaxys	100565;	;knapsack	C00008703
chebi:84963				13-hydroxy-gamma-tocopherol		3'-Hydroxy-gamma-tocopherol	13-hydroxy-gamma-tocopherol	QNBPVJMQPAQXML-WQSDRKHBSA-N	InChI=1S/C28H48O3/c1-20(12-8-13-22(3)19-29)10-7-11-21(2)14-9-16-28(6)17-15-25-18-26(30)23(4)24(5)27(25)31-28/h18,20-22,29-30H,7-17,19H2,1-6H3/t20-,21+,22?,28+/m0/s1	C28H48O3	432.67890	13-OH-gamma-tocopherol	(2R)-2-[(4R,8S)-13-hydroxy-4,8,12-trimethyltridecyl]-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-6-ol	CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1		chebi:15734		hmdb	HMDB12561;	;formula	C28H48O3
chebi:64944				ascorbigen		[H][C@]12OC(=O)C(O)(Cc3c[nH]c4ccccc34)[C@@]1(O)OC[C@@H]2O	InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1	indol-3-ylmethyl-ascorbate	(3aS,6S,6aR)-3,3a,6-trihydroxy-3-(1H-indol-3-ylmethyl)tetrahydrofuro[3,2-b]furan-2(3H)-one	OMSJCIOTCFHSIT-KNUOEEMSSA-N	305.28270	C15H15NO6				metacyc	CPDQT-426;	;cas	8075-98-7;	;pmid	19567706	19168003	18844288	22428912	21732669	19053372	19292468	21615018	21920565	19200088	18997460;	;formula	C15H15NO6;	;reaxys	8007336
chebi:75379				blebbistatin		LZAXPYOBKSJSEX-UHFFFAOYSA-N	(+/-)-blebbistatin	C18H16N2O2	InChI=1S/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3	Cc1ccc2N=C3N(CCC3(O)C(=O)c2c1)c1ccccc1	3a-hydroxy-6-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one	292.33180		chebi:3992	chebi:26878		cas	674289-55-5;	;lincs	LSM-6195;	;pmid	15240150	15205456	21593446	24662474	15641783	23315199	20498707	22507270	22990759	17994251	20956482	23291912;	;formula	C18H16N2O2;	;reaxys	10016269
chebi:24012				farnesal		InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3	3,7,11-trimethyl-2,6,10-dodecatrienal	C15H24O	220.35046	farnesal	YHRUHBBTQZKMEX-UHFFFAOYSA-N	3,7,11-trimethyldodeca-2,6,10-trienal	[H]C(=O)C=C(C)CCC=C(C)CCC=C(C)C		chebi:51688		beilstein	1723427;	;kegg	C16501;	;formula	C15H24O;	;gmelin	1784234;	;cas	19317-11-4;	;knapsack	C00030246
chebi:116989				4-[1-(4-chlorophenyl)-4-pyrazolo[3,4-d]pyrimidinyl]-2,6-dimethylmorpholine		InChI=1S/C17H18ClN5O/c1-11-8-22(9-12(2)24-11)16-15-7-21-23(17(15)20-10-19-16)14-5-3-13(18)4-6-14/h3-7,10-12H,8-9H2,1-2H3	343.811	GYCYUCTVJIWYAD-UHFFFAOYSA-N	CC1CN(CC(O1)C)C2=NC=NC3=C2C=NN3C4=CC=C(C=C4)Cl	C17H18ClN5O				lincs	LSM-28437;	;formula	C17H18ClN5O
chebi:16426		chebi:11736	chebi:1437	chebi:19941		3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate		InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)	YCFFMSOLUMRAMD-UHFFFAOYSA-N	OP(O)(=O)OCC(=O)Cc1c[nH]cn1	3-(1H-imidazol-4-yl)-2-oxopropyl dihydrogen phosphate	220.11980	Imidazole-acetol phosphate	3-(Imidazol-4-yl)-2-oxopropyl phosphate	C6H9N2O5P				kegg	C01267;	;knapsack	C00007308;	;formula	C6H9N2O5P
chebi:67052				glyphosate(2-)		OP([O-])(=O)CNCC([O-])=O	C3H6NO5P	{[(hydroxyphosphinato)methyl]amino}acetate	InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p-2	XDDAORKBJWWYJS-UHFFFAOYSA-L	167.05720	glyphosate anion(2-)				formula	C3H6NO5P
chebi:97674				LSM-9053		UJZHWGMAKJZUOC-GQWBKNFGSA-N	C37H46N4O4	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@H](CC4=CC=CC=C4)N(C)C)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C37H46N4O4/c1-25-21-41(26(2)23-42)37(44)35-34(30-18-12-13-19-31(30)40(35)6)29-17-11-10-16-28(29)24-45-33(25)22-39(5)36(43)32(38(3)4)20-27-14-8-7-9-15-27/h7-19,25-26,32-33,42H,20-24H2,1-6H3/t25-,26-,32+,33-/m1/s1	610.787				lincs	LSM-9053;	;formula	C37H46N4O4
chebi:126663				1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-[oxo(2-pyrazinyl)methyl]-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-1-propanone		CCC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)C5=NC=CN=C5	NYNBMTQGVWKTND-LJQANCHMSA-N	InChI=1S/C24H27N5O4/c1-4-20(31)28-12-24(13-28)14-29(23(32)17-10-25-7-8-26-17)19(11-30)22-21(24)16-6-5-15(33-3)9-18(16)27(22)2/h5-10,19,30H,4,11-14H2,1-3H3/t19-/m1/s1	449.503	C24H27N5O4				lincs	LSM-38226;	;formula	C24H27N5O4
chebi:48403				UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid		662.38930	CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H]1NC(C)=O)C(O)=O	InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1	uridine 5'-[3-(2,3-diacetamido-2,3-dideoxy-alpha-D-mannopyranuronosyl) dihydrogen diphosphate]	C19H28N4O18P2	UDP-alpha-D-ManNAc3NAcA	GZLIMKLKXDFTJR-ZVWGYSLJSA-N		chebi:17297		formula	C19H28N4O18P2
chebi:114536				4-oxo-N-(7-quinolinylmethylideneamino)-1H-quinazoline-2-carboxamide		ZCCCURVFSCDMQQ-UHFFFAOYSA-N	InChI=1S/C19H13N5O2/c25-18-14-5-1-2-6-15(14)22-17(23-18)19(26)24-21-11-12-7-8-13-4-3-9-20-16(13)10-12/h1-11H,(H,24,26)(H,22,23,25)	343.340	C19H13N5O2	C1=CC=C2C(=C1)C(=O)N=C(N2)C(=O)NN=CC3=CC4=C(C=CC=N4)C=C3				lincs	LSM-25997;	;formula	C19H13N5O2
chebi:67363				pisonin F		192.16810	5,7-dihydroxy-8-methyl-4H-chromen-4-one	MMCSNEJKGSURPH-UHFFFAOYSA-N	Cc1c(O)cc(O)c2c1occc2=O	C10H8O4	5,7-dihydroxy-8-methylchromone	InChI=1S/C10H8O4/c1-5-7(12)4-8(13)9-6(11)2-3-14-10(5)9/h2-4,12-13H,1H3				pmid	21542597;	;formula	C10H8O4;	;reaxys	1285745
chebi:73451				Asp-His		L-Asp-L-His	DH	D-H	270.24200	HSPSXROIMXIJQW-BQBZGAKWSA-N	N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O	L-alpha-aspartyl-L-histidine	InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1	C10H14N4O5		chebi:46761		hmdb	HMDB28755;	;reaxys	8707749;	;formula	C10H14N4O5
chebi:104758				4-(dimethylamino)-N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C29H50N4O7S/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-41(7,37)38)13-14-26(25)40-23(3)11-8-9-16-39-27(21)19-32(6)28(35)12-10-15-31(4)5/h13-14,17,21-23,27,30,34H,8-12,15-16,18-20H2,1-7H3/t21-,22-,23-,27+/m0/s1	C29H50N4O7S	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	MTZUJVYQNWSRMQ-RNLGNXJRSA-N	598.797		chebi:24995		lincs	LSM-16121;	;formula	C29H50N4O7S
chebi:131508				1,2-dihexanoyl-sn-glycero-3-phosphate		P(OC[C@@H](COC(CCCCC)=O)OC(CCCCC)=O)(=O)(O)O	1,2-dicaproyl-sn-glycero-3-phosphate	C15H29O8P	(2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate	InChI=1S/C15H29O8P/c1-3-5-7-9-14(16)21-11-13(12-22-24(18,19)20)23-15(17)10-8-6-4-2/h13H,3-12H2,1-2H3,(H2,18,19,20)/t13-/m1/s1	1,2-dihexanoyl-sn-glycero-3-phosphatidic acid	06:0 PA	368.360	PA(12:0)	SFZZRGHNPILUOD-CYBMUJFWSA-N	PA(6:0/6:0)	hexanoic acid, (R)-1-[(phosphonooxy)methyl]-1,2-ethanediyl ester		chebi:29089	chebi:87656		pdbechem	44E;	;pmid	26777395;	;formula	C15H29O8P;	;lipid_maps_instance	LMGP10010020
chebi:132342				triptohypol E		DNPBJHZABOJXGA-HPBGPLOVSA-N	O([C@H]1[C@]2([C@]([C@]3(C([C@]4([C@@](CC3)(CC[C@H]([C@@H]4C)C)C)[H])=C1)C)(CC[C@@]5([C@@]2(CC[C@H](O)C5(C)C)C)[H])C)[H])C	InChI=1S/C31H52O2/c1-19-10-13-28(5)16-17-30(7)21(25(28)20(19)2)18-22(33-9)26-29(6)14-12-24(32)27(3,4)23(29)11-15-31(26,30)8/h18-20,22-26,32H,10-17H2,1-9H3/t19-,20+,22-,23+,24+,25+,26-,28-,29+,30-,31-/m1/s1	C31H52O2	3beta-hydroxy-11alpha-methoxyurs-12-ene	456.745	(3beta,11alpha)-11-methoxyurs-12-en-3-ol		chebi:35681	chebi:25698		reaxys	8524798;	;formula	C31H52O2;	;pmid	10746886
chebi:52781		chebi:51894	chebi:52034		C3-oxacyanine		460.30810	3,3'-Diethyl-2,2'-oxadicarbocyanine iodide	3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium iodide	CYA1 [3,3-diethyloxacarbo]	DOCI dye	C3-Oxacyanine	3,3'-Diethyloxacarbocyanine iodide	FIZZUEJIOKEFFZ-UHFFFAOYSA-M	C21H21IN2O2	[I-].[H]C(=CC([H])=C1Oc2ccccc2N1CC)c1oc2ccccc2[n+]1CC	InChI=1S/C21H21N2O2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1	Oxacarbocyanine (C3)				beilstein	3898542;	;cas	905-96-4;	;formula	460.30810	C21H21IN2O2
chebi:9703				tridihexethyl chloride		3-cyclohexyl-N,N,N-triethyl-3-hydroxy-3-phenylpropan-1-aminium chloride	[Cl-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1	(3-Cyclohexyl-3-hydroxy-3-phenylpropyl)triethylammonium chloride	C21H36NO.Cl	353.96938	InChI=1S/C21H36NO.ClH/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1	XJGONMZLEDGBRM-UHFFFAOYSA-M				beilstein	4067320;	;drugbank	DB00505;	;kegg	D00723;	;formula	C21H36NO.Cl;	;cas	4310-35-4
chebi:102484		chebi:9343		sulfisoxazole		Sulfisoxasole	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C	3,4-Dimethyl-5-sulphanilamidoisoxazole	Sulphaisoxazole	3,4-Dimethylisoxazole-5-sulphanilamide	Sulfisonazole	5-Sulphanilamido-3,4-dimethyl-isoxazole	267.30400	C11H13N3O3S	sulfafurazole	4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulphonamide	5-(4-Aminophenylsulfonamido)-3,4-dimethylisoxazole	3,4-Dimethylisoxazole-5-sulfanilamide	3,4-Dimethyl-5-sulfanilamidoisoxazole	5-Sulfanilamido-3,4-dimethylisoxazole	N(1)-(3,4-dimethyl-5-isoxazolyl)sulfanilamide	4-amino-N-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide	Sulfaisoxazole	3,4-Dimethyl-5-sulfonamidoisoxazole	Sulphafurazol	4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulfonamide	3,4-Dimethyl-5-sulphonamidoisoxazole	N'-(3,4)Dimethylisoxazol-5-yl-sulphanilamide	Sulfasoxazole	Sulfafurazol	InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3	sulfafurazolum	N(1)-(3,4-dimethyl-5-isoxazolyl)sulphanilamide	Sulfadimethylisoxazole	Sulphisoxazol	NHUHCSRWZMLRLA-UHFFFAOYSA-N	Sulphofurazole	Sulfisoxazol	5-(p-Aminobenzenesulfonamido)-3,4-dimethylisoxazole	Sulphadimethylisoxazole	Sulphafurazole	Sulfofurazole	5-(p-Aminobenzenesulphonamido)-3,4-dimethylisoxazole		chebi:35358	chebi:87228		wikipedia	Sulfisoxazole;	;cas	127-69-5;	;lincs	LSM-3120;	;kegg	D00450	C07318;	;gmelin	864477;	;formula	C11H13N3O3S;	;patent	US2430094;	;beilstein	263871;	;drugbank	DB00263;	;pmid	7356572	4960234	1861917
chebi:17879		chebi:20397	chebi:12003		4-hydroxybenzoate		p-hydroxybenzoate	4-hydroxybenzoate	InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1	C7H5O3	Oc1ccc(cc1)C([O-])=O	4-hydroxybenzoic acid, ion(1-)	137.11280	FJKROLUGYXJWQN-UHFFFAOYSA-M		chebi:25388		beilstein	3589159;	;kegg	C00156;	;formula	C7H5O3;	;gmelin	326508;	;um-bbd_compid	c0104;	;cas	456-23-5;	;reaxys	3589159
chebi:96206				2-fluoro-N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		563.664	C26H30FN3O6S2	QHDFXKNEEFSYRF-IMWIBFENSA-N	InChI=1S/C26H30FN3O6S2/c1-18-15-30(19(2)17-31)38(34,35)26-9-8-21(20-10-12-28-13-11-20)14-23(26)36-24(18)16-29(3)37(32,33)25-7-5-4-6-22(25)27/h4-14,18-19,24,31H,15-17H2,1-3H3/t18-,19+,24+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@@H](C)CO				lincs	LSM-7585;	;formula	C26H30FN3O6S2
chebi:21958				O-glycosyl-L-threonine		O-glycosyl-L-threonines		chebi:35272		formula	
chebi:127438				1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(pyridin-4-ylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-(4-morpholinyl)ethanone		InChI=1S/C30H39N5O4/c1-32-25-17-23(38-2)3-4-24(25)28-29(32)26(20-36)35(27(37)19-34-13-15-39-16-14-34)21-30(28)7-11-33(12-8-30)18-22-5-9-31-10-6-22/h3-6,9-10,17,26,36H,7-8,11-16,18-21H2,1-2H3/t26-/m0/s1	C30H39N5O4	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)CC5=CC=NC=C5)C(=O)CN6CCOCC6)CO	533.663	WQLAOOWGOFCETA-SANMLTNESA-N				lincs	LSM-38996;	;formula	C30H39N5O4
chebi:106677				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C29H41N3O4/c1-6-10-28(33)30-24-13-14-26-25(17-24)29(34)31(4)19-27(35-5)21(2)18-32(22(3)20-36-26)16-15-23-11-8-7-9-12-23/h7-9,11-14,17,21-22,27H,6,10,15-16,18-20H2,1-5H3,(H,30,33)/t21-,22-,27-/m1/s1	DDLXNYQUNGDADK-VHFRWLAGSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CCC3=CC=CC=C3)C	C29H41N3O4	495.655		chebi:24995		lincs	LSM-18035;	;formula	C29H41N3O4
chebi:93992				N-[2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenyl-2-benzimidazol-3-iumyl]ethenyl]-N-methylaniline		InChI=1S/C31H27N4S/c1-3-34-28-22-23(31-32-26-16-10-11-17-29(26)36-31)18-19-27(28)35(25-14-8-5-9-15-25)30(34)20-21-33(2)24-12-6-4-7-13-24/h4-22H,3H2,1-2H3/q+1	487.640	CC[N+]1=C(N(C2=C1C=C(C=C2)C3=NC4=CC=CC=C4S3)C5=CC=CC=C5)C=CN(C)C6=CC=CC=C6	C31H27N4S	OTHITMYLBRCVIT-UHFFFAOYSA-N				lincs	LSM-4577;	;formula	C31H27N4S
chebi:62568				beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-b-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	2096.10830	C87H148N5O52R	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer		chebi:24121		pmid	11342254;	;formula	C87H148N5O52R
chebi:72518				sphingomyelin 36:1		sphingomyelin(36:1)	SM(36:1)	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	SM 36:1	730.5988368	C41H83N2O6P		chebi:64583		formula	C41H83N2O6P
chebi:119580				LSM-31026		C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)C=CC4=CC=CC=C4)[C@H](C)CO	InChI=1S/C29H35N5O5/c1-18-15-34(19(2)17-35)28(36)24-13-23(12-11-22-9-7-6-8-10-22)14-30-27(24)38-25(18)16-33(5)29(37)31-26-20(3)32-39-21(26)4/h6-14,18-19,25,35H,15-17H2,1-5H3,(H,31,37)/t18-,19+,25+/m0/s1	533.620	C29H35N5O5	ZTEKSXAQYWYLFD-OSWQYVSFSA-N				lincs	LSM-31026;	;formula	C29H35N5O5
chebi:91783				N-(1H-indol-5-yl)-1-[3-methyl-2-[[2-(methylamino)-1-oxopropyl]amino]-1-oxobutyl]-2-pyrrolidinecarboxamide		413.514	InChI=1S/C22H31N5O3/c1-13(2)19(26-20(28)14(3)23-4)22(30)27-11-5-6-18(27)21(29)25-16-7-8-17-15(12-16)9-10-24-17/h7-10,12-14,18-19,23-24H,5-6,11H2,1-4H3,(H,25,29)(H,26,28)	C22H31N5O3	CPJCDIAPGXTNBU-UHFFFAOYSA-N	CC(C)C(C(=O)N1CCCC1C(=O)NC2=CC3=C(C=C2)NC=C3)NC(=O)C(C)NC		chebi:16670		lincs	LSM-1676;	;formula	C22H31N5O3
chebi:99072				N-[(5S,6R,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzenesulfonamide		C31H38FN3O6S	599.716	InChI=1S/C31H38FN3O6S/c1-21-17-35(18-23-9-6-7-12-28(23)32)22(2)20-41-29-15-24(13-14-27(29)31(36)34(3)19-30(21)40-5)33-42(37,38)26-11-8-10-25(16-26)39-4/h6-16,21-22,30,33H,17-20H2,1-5H3/t21-,22-,30-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4F	WUHLCXCEWBJVDE-NPKFRGRUSA-N		chebi:24995		lincs	LSM-10451;	;formula	C31H38FN3O6S
chebi:17146		chebi:13833	chebi:22559	chebi:2728		anhydrotetracycline		CXCVEERYMJZMMM-DOCRCCHOSA-N	426.41936	[H][C@@]12Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C	InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1	Anhydrotetracycline	C22H22N2O7	(4S,4aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide				pdbechem	TDC;	;kegg	C02811;	;formula	C22H22N2O7
chebi:125361				2-amino-1-(3,4,5-trimethoxyphenyl)ethanol		BHURFCFBOPXSCN-UHFFFAOYSA-N	C11H17NO4	227.257	InChI=1S/C11H17NO4/c1-14-9-4-7(8(13)6-12)5-10(15-2)11(9)16-3/h4-5,8,13H,6,12H2,1-3H3	COC1=CC(=CC(=C1OC)OC)C(CN)O		chebi:51683		lincs	LSM-36835;	;formula	C11H17NO4
chebi:126725				[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1'-propyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		CCCN1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC6=C(C=C5)OCO6	C28H35N3O4	InChI=1S/C28H35N3O4/c1-3-10-30-11-8-28(9-12-30)17-31(15-19-4-7-24-25(13-19)35-18-34-24)23(16-32)27-26(28)21-6-5-20(33-2)14-22(21)29-27/h4-7,13-14,23,29,32H,3,8-12,15-18H2,1-2H3/t23-/m1/s1	GANGKNOBYWVQPF-HSZRJFAPSA-N	477.596				lincs	LSM-38288;	;formula	C28H35N3O4
chebi:108638				1-[[(2R,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO	472.553	InChI=1S/C25H33FN4O4/c1-16-13-30(17(2)15-31)24(32)21-12-20(28(3)4)10-11-22(21)34-23(16)14-29(5)25(33)27-19-8-6-18(26)7-9-19/h6-12,16-17,23,31H,13-15H2,1-5H3,(H,27,33)/t16-,17-,23-/m0/s1	FXKMHYTYNRWQSP-QQMNAOGKSA-N	C25H33FN4O4				lincs	LSM-20037;	;formula	C25H33FN4O4
chebi:89588				PC(14:1(9Z)/14:0)		GPCho(14:1/14:0)	GPCho(14:1w5/14:0)	Phosphatidylcholine(14:1/14:0)	XQPYHFHTTVXZKL-XBEBLRSGSA-N	PC(14:1w5/14:0)	Lecithin	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(28:1)	PC(14:1n5/14:0)	trimethyl(2-{[(2R)-3-[(9Z)-tetradec-9-enoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)azanium	PC(14:1/14:0)	675.918	InChI=1S/C36H70NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h12,14,34H,6-11,13,15-33H2,1-5H3/b14-12-/t34-/m1/s1	C36H70NO8P	Phosphatidylcholine(14:1n5/14:0)	PC(28:1)	GPCho(14:1n5/14:0)	1-Myristoleoyl-2-myristoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(28:1)	PC aa C28:1	Phosphatidylcholine(14:1w5/14:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07899;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C36H70NO8P;	;pmid	24023812
chebi:65521				brasixanthone D		424.44320	[H][C@]1(OC1(C)C)C(O)Cc1c2OC(C)(C)C=Cc2c(O)c2c1oc1ccc(O)cc1c2=O	IMTVDLTVVRHMPA-CEISFSOZSA-N	InChI=1S/C24H24O7/c1-23(2)8-7-12-18(27)17-19(28)13-9-11(25)5-6-16(13)29-21(17)14(20(12)30-23)10-15(26)22-24(3,4)31-22/h5-9,15,22,25-27H,10H2,1-4H3/t15?,22-/m0/s1	12-{[(2S)-3,3-dimethyloxiran-2-yl](hydroxy)methyl}-5,8-dihydroxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-one	C24H24O7		chebi:32955	chebi:35681	chebi:71238		chemspider	10269291;	;reaxys	9089726;	;formula	C24H24O7;	;pmid	11908963
chebi:131725				coproporphyrin III(4-)		650.679	C1=2NC(C=C3N=C(C=C4NC(=CC5=NC(=C1)C(=C5CCC(=O)[O-])C)C(=C4C)CCC(=O)[O-])C(=C3C)CCC(=O)[O-])=C(C2C)CCC(=O)[O-]	InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-	coproporphyrin III	3,3',3'',3'''-(3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrayl)tetrapropanoate	JWFCYWSMNRLXLX-UJJXFSCMSA-J	C36H34N4O8				metacyc	COPROPORPHYRIN_III;	;formula	C36H34N4O8
chebi:127147				1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		InChI=1S/C41H49F3N4O5/c1-27-23-48(28(2)26-49)39(50)35-22-33(45-40(51)46-36-14-9-12-31-11-5-6-13-34(31)36)19-20-37(35)53-29(3)10-7-8-21-52-38(27)25-47(4)24-30-15-17-32(18-16-30)41(42,43)44/h5-6,9,11-20,22,27-29,38,49H,7-8,10,21,23-26H2,1-4H3,(H2,45,46,51)/t27-,28-,29-,38-/m0/s1	C41H49F3N4O5	IOGICXGLCRDSGV-OEHUMMPESA-N	734.848	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5=CC=C(C=C5)C(F)(F)F		chebi:24995		lincs	LSM-38709;	;formula	C41H49F3N4O5
chebi:48472				methyl N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate		C26H18Cl4N2O3	methyl N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate	YSLRCHOAMMTVSR-UHFFFAOYSA-N	COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl	InChI=1S/C26H18Cl4N2O3/c1-35-26(34)22(32-25(33)24-18(29)6-3-7-19(24)30)13-14-8-10-20-15(12-14)9-11-21(31-20)23-16(27)4-2-5-17(23)28/h2-12,22H,13H2,1H3,(H,32,33)	548.24500	methyl 2-{[(2,6-dichlorophenyl)carbonyl]amino}-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate		chebi:25248	chebi:23697		patent	EP1870402;	;formula	C26H18Cl4N2O3
chebi:15360		chebi:22202	chebi:13718		acetylpyruvate		UNRQTHVKJQUDDF-UHFFFAOYSA-M	129.09080	2,4-dioxopentanoate	InChI=1S/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)/p-1	C5H5O4	CC(=O)CC(=O)C([O-])=O		chebi:35179		cas	5699-58-1;	;um-bbd_compid	c0158;	;kegg	C02132;	;formula	C5H5O4
chebi:109650				N-[[1-[(3-fluorophenyl)methyl]-3-indolyl]methylideneamino]-3,5-dihydroxybenzamide		C1=CC=C2C(=C1)C(=CN2CC3=CC(=CC=C3)F)C=NNC(=O)C4=CC(=CC(=C4)O)O	WVVKNKDBZMZCCR-UHFFFAOYSA-N	InChI=1S/C23H18FN3O3/c24-18-5-3-4-15(8-18)13-27-14-17(21-6-1-2-7-22(21)27)12-25-26-23(30)16-9-19(28)11-20(29)10-16/h1-12,14,28-29H,13H2,(H,26,30)	403.407	C23H18FN3O3				lincs	LSM-21078;	;formula	C23H18FN3O3
chebi:32269				tropisetron		ZNRGQMMCGHDTEI-ITGUQSILSA-N	1alphaH,5alphaH-Tropan-3alpha-yl indole-3-carboxylate	InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+	tropisetronum	284.35290	CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12	(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate	tropisetron	C17H20N2O2		chebi:46939		wikipedia	Tropisetron;	;pdbechem	TKT;	;kegg	C13666	D02130;	;formula	C17H20N2O2;	;cas	89565-68-4;	;pmid	22905891	23515583	24226381	24461640	23440693	23415734	24389031	23727438	23868810	24455480	24374478	23135693	23717236	23937291	23774631	23896722;	;reaxys	3619989
chebi:123977				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		JLURSCHFCUHCJF-RJESQKRESA-N	C28H41N3O6S	547.709	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC	InChI=1S/C28H41N3O6S/c1-20-18-31(21(2)19-32)28(33)25-16-23(30-38(34,35)24-11-6-5-7-12-24)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-29-4/h5-7,11-14,16,20-22,27,29-30,32H,8-10,15,17-19H2,1-4H3/t20-,21+,22-,27-/m0/s1		chebi:24995		lincs	LSM-35419;	;formula	C28H41N3O6S
chebi:78111				1-oleylglycerone 3-phosphate		1-(9Z)-octadecenylglycerone 3-phosphate	DAFQBMXTGZLAQG-KTKRTIGZSA-N	3-[(9Z)-octadec-9-en-1-yloxy]-2-oxopropyl dihydrogen phosphate	InChI=1S/C21H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h9-10H,2-8,11-20H2,1H3,(H2,23,24,25)/b10-9-	C21H41O6P	420.52040	CCCCCCCC\\C=C/CCCCCCCCOCC(=O)COP(O)(O)=O		chebi:17197		formula	C21H41O6P
chebi:70743				dabigatran etexilate methanesulfonate		723.83900	ethyl N-[(2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alaninate methanesulfonate	Pradaxa	InChI=1S/C34H41N7O5.CH4O3S/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29;1-5(2,3)4/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44);1H3,(H,2,3,4)	C35H45N7O8S	Dabigatran etexilate mesylate	CS(O)(=O)=O.CCCCCCOC(=O)\\N=C(\\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1	XETBXHPXHHOLOE-UHFFFAOYSA-N				cas	872728-81-9;	;patent	US2011275824	WO2012077136	WO2011110876;	;hmdb	HMDB15641;	;reaxys	21807771;	;formula	C35H45N7O8S
chebi:130001				[(1S)-1'-ethylsulfonyl-7-methoxy-9-methyl-2-(4-oxanylmethyl)-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		OFAKGSYCSOXBPH-OAQYLSRUSA-N	InChI=1S/C24H35N3O5S/c1-4-33(29,30)27-15-24(16-27)14-26(12-17-7-9-32-10-8-17)21(13-28)23-22(24)19-6-5-18(31-3)11-20(19)25(23)2/h5-6,11,17,21,28H,4,7-10,12-16H2,1-3H3/t21-/m1/s1	C24H35N3O5S	477.619	CCS(=O)(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5CCOCC5				lincs	LSM-41552;	;formula	C24H35N3O5S
chebi:45823				2-(beta-D-glucosyl)benzothiazole		VXYWGTFRKRQDQI-DVYMNCLGSA-N	(1R)-1,5-anhydro-1-(1,3-benzothiazol-2-yl)-D-glucitol	C13H15NO5S	297.32794	InChI=1S/C13H15NO5S/c15-5-7-9(16)10(17)11(18)12(19-7)13-14-6-3-1-2-4-8(6)20-13/h1-4,7,9-12,15-18H,5H2/t7-,9-,10+,11-,12-/m1/s1	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1nc2ccccc2s1				formula	C13H15NO5S
chebi:32089				Ranimustine		C10H18ClN3O7	Ranimustine				cas	58994-96-0;	;kegg	D01760;	;formula	C10H18ClN3O7
chebi:35391		chebi:22659	chebi:29992		aspartate(1-)		132.09478	aspartate(1-)	2-ammoniobutanedioate	2-ammoniosuccinate	C4H6NO4	CKLJMWTZIZZHCS-UHFFFAOYSA-M	[NH3+]C(CC([O-])=O)C([O-])=O	aspartic acid monoanion	hydrogen aspartate	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1		chebi:132943		formula	132.09478	C4H6NO4
chebi:64645		chebi:53002		beta-amyloid		amyloid beta	beta-amyloids	beta amyloid		chebi:15841		wikipedia	Beta_amyloid;	;kegg	C16515	C16514;	;pmid	22569063	22459190	21892760	22561032	22226401	22457725
chebi:98801				LSM-10180		IEBNCDQMHLDDBS-WOVHNISZSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CCN(C)C)[C@@H](C)CO	InChI=1S/C28H39N3O4/c1-20-16-31(21(2)18-32)28(34)25-13-9-8-12-24(25)23-11-7-6-10-22(23)19-35-26(20)17-30(5)27(33)14-15-29(3)4/h6-13,20-21,26,32H,14-19H2,1-5H3/t20-,21-,26-/m0/s1	C28H39N3O4	481.628				lincs	LSM-10180;	;formula	C28H39N3O4
chebi:106027				2-[2-(3-ethylphenoxy)ethyl]propanedioic acid diethyl ester		InChI=1S/C17H24O5/c1-4-13-8-7-9-14(12-13)22-11-10-15(16(18)20-5-2)17(19)21-6-3/h7-9,12,15H,4-6,10-11H2,1-3H3	308.370	C17H24O5	QYQSGVKXTNXPCQ-UHFFFAOYSA-N	CCC1=CC(=CC=C1)OCCC(C(=O)OCC)C(=O)OCC		chebi:35618		lincs	LSM-17388;	;formula	C17H24O5
chebi:107143				5-methyl-2-[2-(thiophen-2-ylmethylidene)hydrazinyl]-4-thiazolone		JLEITFULSIRKPA-UHFFFAOYSA-N	239.320	C9H9N3OS2	CC1C(=O)N=C(S1)NN=CC2=CC=CS2	InChI=1S/C9H9N3OS2/c1-6-8(13)11-9(15-6)12-10-5-7-3-2-4-14-7/h2-6H,1H3,(H,11,12,13)				lincs	LSM-18497;	;formula	C9H9N3OS2
chebi:51984				DY-751		C42H51N2O9S2Na	sodium 2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	InChI=1S/C42H52N2O9S2.Na/c1-9-44-35-26-36-32(25-31(35)28(2)27-41(44,6)7)29(23-38(53-36)40(3,4)5)15-11-10-12-16-37-42(8,20-13-17-39(45)46)33-24-30(55(50,51)52)18-19-34(33)43(37)21-14-22-54(47,48)49;/h10-12,15-16,18-19,23-27H,9,13-14,17,20-22H2,1-8H3,(H2-,45,46,47,48,49,50,51,52);/q;+1/p-1	[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C	YUCIHMYMPLDIBX-UHFFFAOYSA-M	814.98200				formula	C42H51N2O9S2Na
chebi:8050				phenacetin		Acetophenetin	Contradouleur	CCOc1ccc(NC(C)=O)cc1	1-Acetamido-4-ethoxybenzene	Acetophenetidin	Acetphenetidin	Phenacetine	Phenacetinum	phenacetin	Fenacetina	Phenacetin	Acetophenetidine	Commotional	Codempiral	Achrocidin	InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)	179.21576	4-Ethoxyacetanilide	N-(4-ethoxyphenyl)acetamide	C10H13NO2	Contradol	CPJSUEIXXCENMM-UHFFFAOYSA-N		chebi:35618	chebi:22160		wikipedia	Phenacetin;	;lincs	LSM-2851;	;kegg	D00569	C07591;	;formula	C10H13NO2;	;patent	US2887513;	;cas	62-44-2;	;drugbank	DB03783;	;reaxys	1869238;	;pdbechem	N4E;	;pmid	24447449	24201458
chebi:111772				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C31H44N4O6/c1-22-18-35(23(2)21-36)31(38)27-17-25(32-30(37)11-12-34-13-15-40-16-14-34)7-10-28(27)41-29(22)20-33(3)19-24-5-8-26(39-4)9-6-24/h5-10,17,22-23,29,36H,11-16,18-21H2,1-4H3,(H,32,37)/t22-,23-,29-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO	C31H44N4O6	568.705	WZMFZVAQVUXYGZ-BOSRLCDASA-N				lincs	LSM-23185;	;formula	C31H44N4O6
chebi:37613				cyclohexadiene		dihydrobenzene	cyclohexadiene	C6H8				cas	29797-09-9;	;formula	C6H8
chebi:96804				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid phenyl ester		459.540	InChI=1S/C23H33N5O5/c1-17-12-28(18(2)15-29)22(30)10-7-11-27-13-19(24-25-27)16-32-21(17)14-26(3)23(31)33-20-8-5-4-6-9-20/h4-6,8-9,13,17-18,21,29H,7,10-12,14-16H2,1-3H3/t17-,18-,21-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC=CC=C3)N=N2)[C@@H](C)CO	C23H33N5O5	NWYXEXAEFWIOJN-WFXMLNOXSA-N		chebi:24995		lincs	LSM-8183;	;formula	C23H33N5O5
chebi:103790				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		InChI=1S/C29H41N3O5S/c1-21-17-32(22(2)20-33)29(34)26-16-24(30-38(35,36)25-12-8-5-9-13-25)14-15-27(26)37-28(21)19-31(3)18-23-10-6-4-7-11-23/h5,8-9,12-16,21-23,28,30,33H,4,6-7,10-11,17-20H2,1-3H3/t21-,22+,28-/m1/s1	C29H41N3O5S	543.720	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	DAPIBIRMBOQELH-RZIGYZOXSA-N		chebi:35358		lincs	LSM-15134;	;formula	C29H41N3O5S
chebi:91745				3,5-dichloro-N-[[(1S,5R)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide		CC(C)(C)CCN1C[C@@H]2[C@H](C1)C2CNC(=O)C3=CC(=CC(=C3)Cl)Cl	369.329	C19H26Cl2N2O	GSJIGYLGKSBYBC-ALOPSCKCSA-N	InChI=1S/C19H26Cl2N2O/c1-19(2,3)4-5-23-10-16-15(17(16)11-23)9-22-18(24)12-6-13(20)8-14(21)7-12/h6-8,15-17H,4-5,9-11H2,1-3H3,(H,22,24)/t15?,16-,17+				lincs	LSM-1620;	;formula	C19H26Cl2N2O
chebi:119178				LSM-30627		593.711	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N2C)[C@@H](C)CO	VCVIZFGCRJKFPD-BXOOBUKZSA-N	C32H36FN3O5S	InChI=1S/C32H36FN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(27-11-7-8-12-28(27)35(31)4)26-10-6-5-9-23(26)20-41-29(21)18-34(3)42(39,40)25-15-13-24(33)14-16-25/h5-16,21-22,29,37H,17-20H2,1-4H3/t21-,22+,29+/m1/s1		chebi:46867		lincs	LSM-30627;	;formula	C32H36FN3O5S
chebi:10058				Xanthatin		Xanthatin	C15H18O3	246.302	RBRPTFMVULVGIC-ZTIIIDENSA-N	C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC=C1\\C=C\\C(C)=O	InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1		chebi:37667		cas	26791-73-1;	;kegg	C09601;	;knapsack	C00003394;	;formula	C15H18O3
chebi:59618				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp		990.85890	OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O	BTPNFLWDUYVKEU-NUPSYLCNSA-N	C36H62O31	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose	InChI=1S/C36H62O31/c37-1-7-14(44)20(50)27(31(56)57-7)64-35-30(23(53)17(47)10(4-40)61-35)67-36-29(22(52)16(46)11(5-41)62-36)66-33-25(55)26(18(48)12(6-42)59-33)63-34-28(21(51)15(45)9(3-39)60-34)65-32-24(54)19(49)13(43)8(2-38)58-32/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31?,32-,33-,34-,35-,36-/m1/s1				pmid	6192914	8898075;	;formula	C36H62O31
chebi:103201				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		COC1=CC=C(C=C1)S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)N[C@@H]4CCN(C4)CC5=CC=CC=C5)O	573.703	InChI=1S/C29H39N3O7S/c1-37-24-7-10-26(11-8-24)40(35,36)32-18-23(33)19-38-20-28-27(32)12-9-25(39-28)15-29(34)30-22-13-14-31(17-22)16-21-5-3-2-4-6-21/h2-8,10-11,22-23,25,27-28,33H,9,12-20H2,1H3,(H,30,34)/t22-,23-,25-,27+,28-/m1/s1	IXXIZSABFJAVRH-GLXJXMGJSA-N	C29H39N3O7S		chebi:35358		lincs	LSM-14546;	;formula	C29H39N3O7S
chebi:101469				LSM-12832		InChI=1S/C32H39N3O5/c1-22-18-35(23(2)20-36)31(37)29-12-8-7-11-28(29)27-10-6-5-9-25(27)21-40-30(22)19-34(3)32(38)33-17-24-13-15-26(39-4)16-14-24/h5-16,22-23,30,36H,17-21H2,1-4H3,(H,33,38)/t22-,23-,30+/m1/s1	BRMWAKMKOMKLLH-JWUQWVJQSA-N	545.670	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NCC4=CC=C(C=C4)OC)[C@H](C)CO	C32H39N3O5		chebi:51683		lincs	LSM-12832;	;formula	C32H39N3O5
chebi:70283				Epoxypholamin C, (rel)-		C22H32O6	InChI=1S/C22H32O6/c1-11-6-7-14-20(3,8-5-9-21(14,4)19(26)27)13(11)10-22-17(25)15(23)12(2)16(24)18(22)28-22/h6,13-18,23-25H,2,5,7-10H2,1,3-4H3,(H,26,27)/t13-,14+,15-,16+,17-,18+,20+,21+,22-/m0/s1	DXQHDILKRYSUPK-QWQUQJRYSA-N	[H][C@]12O[C@@]1(C[C@H]1C(C)=CC[C@]3([H])[C@]1(C)CCC[C@@]3(C)C(O)=O)[C@@H](O)[C@@H](O)C(=C)[C@H]2O	392.48590				chemspider	27022530;	;pmid	21114274;	;formula	C22H32O6
chebi:96450				1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea		InChI=1S/C26H40N8O5/c1-19-14-34(20(2)17-35)25(36)5-4-8-33-15-22(29-30-33)18-39-23(19)16-31(3)26(37)28-21-6-7-27-24(13-21)32-9-11-38-12-10-32/h6-7,13,15,19-20,23,35H,4-5,8-12,14,16-18H2,1-3H3,(H,27,28,37)/t19-,20-,23+/m1/s1	544.647	PUSZFNDBKFADMS-VIZSFHNOSA-N	C26H40N8O5	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-7829;	;formula	C26H40N8O5
chebi:121293				(5-chloro-2-hydroxyphenyl)-[2-ethyl-3-(4-fluorophenyl)-6-pyrazolo[1,5-a]pyrimidinyl]methanone		CCC1=NN2C=C(C=NC2=C1C3=CC=C(C=C3)F)C(=O)C4=C(C=CC(=C4)Cl)O	InChI=1S/C21H15ClFN3O2/c1-2-17-19(12-3-6-15(23)7-4-12)21-24-10-13(11-26(21)25-17)20(28)16-9-14(22)5-8-18(16)27/h3-11,27H,2H2,1H3	C21H15ClFN3O2	395.815	BQLKZWVQCRRRHM-UHFFFAOYSA-N		chebi:76224		lincs	LSM-32736;	;formula	C21H15ClFN3O2
chebi:73557				4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate		C17H23N6O10P	MOCJJJAHSBGNFS-IHWYNZOXSA-N	Cc1nc2[nH]c3n(cnc3c(=O)n2c1CC[C@H](N)C(O)=O)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	502.37250	InChI=1S/C17H23N6O10P/c1-6-8(3-2-7(18)16(27)28)23-14(26)10-13(21-17(23)20-6)22(5-19-10)15-12(25)11(24)9(33-15)4-32-34(29,30)31/h5,7,9,11-12,15,24-25H,2-4,18H2,1H3,(H,20,21)(H,27,28)(H2,29,30,31)/t7-,9+,11+,12+,15+/m0/s1	7-[(3S)-3-amino-3-carboxypropyl]-6-methyl-3-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one		chebi:37010		pmid	20382657	19717466;	;formula	C17H23N6O10P
chebi:16875		chebi:12081		5,6-dihydroxyindole-2-carboxylate		C9H6NO4	InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)/p-1	Oc1cc2cc([nH]c2cc1O)C([O-])=O	5,6-dihydroxy-1H-indole-2-carboxylate	YFTGOBNOJKXZJC-UHFFFAOYSA-M	5,6-dihydroxyindole-2-carboxylate	192.14828		chebi:38609		formula	C9H6NO4
chebi:25347				methyluridine		methyluridines		chebi:27242		formula	
chebi:100285				4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]benzenesulfonamide		C1C[C@@H]([C@@H](O[C@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	486.580	C21H27FN2O6S2	ZTKNNPSVJPUDLJ-GIVPXCGWSA-N	InChI=1S/C21H27FN2O6S2/c22-17-6-9-19(10-7-17)32(28,29)24-20-11-8-18(30-21(20)14-25)12-13-23-31(26,27)15-16-4-2-1-3-5-16/h1-7,9-10,18,20-21,23-25H,8,11-15H2/t18-,20+,21+/m1/s1				lincs	LSM-11660;	;formula	C21H27FN2O6S2
chebi:88804				DG(14:0/20:4(5Z,8Z,11Z,14Z)/0:0)		DAG(14:0/20:4)	Diacylglycerol	588.902	Diglyceride	Diacylglycerol(14:0/20:4w6)	DAG(34:4)	C37H64O5	Diacylglycerol(34:4)	InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,19-20,24,26,35,38H,3-10,12,14-15,18,21-23,25,27-34H2,1-2H3/b13-11-,17-16-,20-19-,26-24-/t35-/m0/s1	1-Myristoyl-2-arachidonoyl-sn-glycerol	DG(34:4)	DG(14:0/20:4)	DAG(14:0/20:4n6)	Diacylglycerol(14:0/20:4n6)	WUAKTBJJBHNDEY-BAGRHYESSA-N	DG(14:0/20:4n6)	DAG(14:0/20:4w6)	DG(14:0/20:4w6)	Diacylglycerol(14:0/20:4)	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate		chebi:23899		hmdb	HMDB07025;	;pmid	20671299;	;formula	C37H64O5
chebi:96977				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid ethyl ester		411.497	CCOC(=O)N(C)C[C@@H]1[C@@H](CN(C(=O)CCCN2C=C(CO1)N=N2)[C@H](C)CO)C	OBJUKURLMFMQOH-BFYDXBDKSA-N	InChI=1S/C19H33N5O5/c1-5-28-19(27)22(4)11-17-14(2)9-24(15(3)12-25)18(26)7-6-8-23-10-16(13-29-17)20-21-23/h10,14-15,17,25H,5-9,11-13H2,1-4H3/t14-,15-,17-/m1/s1	C19H33N5O5		chebi:24995		lincs	LSM-8356;	;formula	C19H33N5O5
chebi:48953				cyclohexenones				chebi:36132		pmid	21290509
chebi:26600				salutaridinol		C19H23NO4	InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/t13-,14?,19+/m1/s1	329.39026	COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1O	3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-4,7-diol	LLSADFZHWMEBHH-QWYDSHIESA-N				beilstein	1552911;	;formula	C19H23NO4
chebi:124672				4-(dimethylamino)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		C36H48N4O5	616.791	InChI=1S/C36H48N4O5/c1-26-22-40(27(2)25-41)36(43)21-29-20-30(37-35(42)12-9-19-38(3)4)15-18-33(29)45-34(26)24-39(5)23-28-13-16-32(17-14-28)44-31-10-7-6-8-11-31/h6-8,10-11,13-18,20,26-27,34,41H,9,12,19,21-25H2,1-5H3,(H,37,42)/t26-,27+,34+/m0/s1	PSLIAFXEJSBFAE-RCUDDFTLSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@H](C)CO		chebi:35618		lincs	LSM-36114;	;formula	C36H48N4O5
chebi:89903				PC(o-16:0/20:4(8Z,11Z,14Z,17Z))		PC(36:4)	Phosphatidylcholine(16:0/20:4)	GPCho(16:0/20:4w3)	Lecithin	GPCho(16:0/20:4)	1-Palmityl-2-eicsoate	Phosphatidylcholine(36:4)	PC(O-16:0/20:4(8Z,11Z,14Z,17Z)) | PC(16:0/20:4w3)	Phosphatidylcholine(16:0/20:4w3)	PC(O-36:4)	InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,43H,6-7,9,11-13,15,17-19,21,23,26-42H2,1-5H3/b10-8-,16-14-,22-20-,25-24-/t43-/m1/s1	SOUZQPFUXRVDGK-KCTKZSJBSA-N	Phosphatidylcholine(16:0/20:4n3)	1-Palmityl-2-eicsoic acid	O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])CCCCCCCCCCCCCCCC	PC ae C36:4	PC(16:0/20:4)	768.100	GPCho(16:0/20:4n3)	GPCho(36:4)	1-Palmityl-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine	(2-{[(2R)-3-(hexadecyloxy)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(16:0/20:4n3)	C44H82NO7P		chebi:36313		hmdb	HMDB13407;	;pmid	24023812;	;formula	C44H82NO7P
chebi:34447				5,6,7,8-tetrahydro-2-naphthoic acid		OC(=O)c1ccc2CCCCc2c1	5,6,7,8-Tetrahydro-2-naphthoic acid	C11H12O2	tetralin-beta-carboxylic acid	1,2,3,4-tetrahydronaphthalene-6-carboxylic acid	5,6,7,8-tetrahydronaphthalene-2-carboxylic acid	InChI=1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)	RSWXAGBBPCRION-UHFFFAOYSA-N	176.21178		chebi:25384		cas	1131-63-1;	;kegg	C14111;	;reaxys	2212302;	;formula	C11H12O2
chebi:110759				N-[(5R,6R,9S)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=C(C=CC(=C3)F)F	BJYPLSOQEPUFOR-YPBQGGFRSA-N	InChI=1S/C26H33F2N3O4/c1-16-12-31(13-19-10-20(27)6-9-23(19)28)17(2)15-35-24-11-21(29-18(3)32)7-8-22(24)26(33)30(4)14-25(16)34-5/h6-11,16-17,25H,12-15H2,1-5H3,(H,29,32)/t16-,17+,25+/m1/s1	C26H33F2N3O4	489.556		chebi:24995		lincs	LSM-22203;	;formula	C26H33F2N3O4
chebi:87021				sulfonanilide fungicide		sulfonanilide fungicides		chebi:35358		formula	
chebi:49990				monoatomic argon		Ar				formula	Ar
chebi:27732		chebi:22982	chebi:3295	chebi:41472		caffeine		teina	Thein	guaranine	methyltheobromine	caffeine	Caffeine	InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3	Cn1cnc2n(C)c(=O)n(C)c(=O)c12	1-methyltheobromine	1,3,7-trimethylxanthine	194.19076	cafeina	anhydrous caffeine	theine	7-methyltheophylline	Koffein	Coffein	1,3,7-trimethylpurine-2,6-dione	3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion	C8H10N4O2	1,3,7-trimethyl-2,6-dioxopurine	mateina	RYYVLZVUVIJVGH-UHFFFAOYSA-N	1,3,7-Trimethylxanthine	CAFFEINE	cafeine	1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione				wikipedia	Caffeine;	;lincs	LSM-2026;	;kegg	D00528	C07481;	;formula	C8H10N4O2;	;cas	58-08-2;	;metacyc	1-3-7-TRIMETHYLXANTHINE;	;knapsack	C00001492;	;reaxys	17705;	;beilstein	17705;	;pdbechem	CFF;	;hmdb	HMDB01847;	;gmelin	103040;	;drugbank	DB00201;	;pmid	15280431	19047957	7689104	17932622	14607010	16644114	19418355	18625110	19879252	12457274	12574990	11949272	11815511	9218278	11209966	11431501	17387608	20164568	19088793	20470411	11014293	16805851	10510174	12943586	10983026	10803761	17508167	10884512	16143823	10924888	18647558	12397877	9132918	14521986	10796597	22770225	16709440	11022879	15257305	17724925	15718055	15840517	17132260	7441110	11312039	15681408	8347173	9067318	19007524	18421070	12915014	16856769	18068204	18258404	19084078	17957400	8332255	8679661	11410911	10822912	16528931	16391865	9063686
chebi:130089				1-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		NRXGVPPIKRTMIX-JUVNKOCGSA-N	610.785	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)CC4CC4	C34H50N4O6	InChI=1S/C34H50N4O6/c1-23-19-38(24(2)22-39)33(40)30-18-28(36-34(41)35-27-11-14-29(42-5)15-12-27)13-16-31(30)44-25(3)8-6-7-17-43-32(23)21-37(4)20-26-9-10-26/h11-16,18,23-26,32,39H,6-10,17,19-22H2,1-5H3,(H2,35,36,41)/t23-,24+,25-,32+/m0/s1		chebi:24995		lincs	LSM-41639;	;formula	C34H50N4O6
chebi:117550				2-[(1S,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		C26H31N3O7	WTUFVLVPXRCGPW-ONBIGUJKSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC5=C(C=C4)OCO5	497.541	InChI=1S/C26H31N3O7/c1-29(2)12-25(32)28-16-4-6-20-18(8-16)19-9-17(35-23(13-30)26(19)36-20)10-24(31)27-11-15-3-5-21-22(7-15)34-14-33-21/h3-8,17,19,23,26,30H,9-14H2,1-2H3,(H,27,31)(H,28,32)/t17-,19-,23-,26+/m0/s1		chebi:22475		lincs	LSM-28999;	;formula	C26H31N3O7
chebi:75515				7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl]isoorientin		(1S)-1,5-anhydro-1-[7-{[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-6-yl]-D-glucitol	C33H40O20	IDMMMDXVUOSVSU-HUTZDFOFSA-N	isoorientin 7-O-rhamnosylglucoside	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2cc3oc(cc(=O)c3c(O)c2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O	756.65870	InChI=1S/C33H40O20/c1-9-21(39)25(43)29(47)32(48-9)53-31-27(45)23(41)18(8-35)52-33(31)51-16-6-15-19(13(38)5-14(49-15)10-2-3-11(36)12(37)4-10)24(42)20(16)30-28(46)26(44)22(40)17(7-34)50-30/h2-6,9,17-18,21-23,25-37,39-47H,7-8H2,1H3/t9-,17+,18+,21-,22+,23+,25+,26-,27-,28+,29+,30-,31+,32-,33+/m0/s1				formula	C33H40O20
chebi:77025				3-O-beta-D-glucosyl-D-glucuronic acid		beta-D-glucosyl-(1->3)-D-glucuronic acid	beta-D-glucopyranosyl-(1->3)-D-glucuronic acid	FZIWWMBARQNGJH-YEOGOCOXSA-N	356.28000	C12H20O12	OC[C@H]1O[C@@H](O[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C12H20O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h1,3-10,12,14-20H,2H2,(H,21,22)/t3-,4+,5+,6-,7+,8-,9+,10+,12-/m0/s1	3-O-beta-D-glucopyranosyl-D-glucuronic acid		chebi:33720		reaxys	23099521;	;formula	C12H20O12
chebi:34919				Phenylamil		305.723	Phenamil	C12H12ClN7O	NIOHELZQFBGCEO-UHFFFAOYSA-N	Phenylamil	Nc1nc(N)c(nc1Cl)C(=O)NC(=N)Nc1ccccc1	InChI=1S/C12H12ClN7O/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6/h1-5H,(H4,14,15,19)(H3,16,17,20,21)		chebi:37622		cas	2038-35-9;	;lincs	LSM-2472;	;kegg	C13752;	;formula	C12H12ClN7O
chebi:76280				dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose(2-)		InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,11-,12-,13-,15-/m1/s1	RZMOCWAVIGQAOB-DIRLFQLBSA-L	528.29840	C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O1	dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose	C16H22N2O14P2				pmid	19746907;	;formula	C16H22N2O14P2
chebi:99889				LSM-11268		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)CC4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	C34H39N3O4	InChI=1S/C34H39N3O4/c1-23-19-37(24(2)21-38)34(40)33-32(28-16-10-11-17-29(28)36(33)4)27-15-9-8-14-26(27)22-41-30(23)20-35(3)31(39)18-25-12-6-5-7-13-25/h5-17,23-24,30,38H,18-22H2,1-4H3/t23-,24+,30-/m1/s1	553.692	BENJSVFNXVDSQO-FSGGQHMVSA-N		chebi:46867		lincs	LSM-11268;	;formula	C34H39N3O4
chebi:119904				2-amino-4-(3-ethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile		C18H19N3O2	InChI=1S/C18H19N3O2/c1-2-23-16-9-11(7-8-15(16)22)17-12-5-3-4-6-14(12)21-18(20)13(17)10-19/h7-9,21H,2-6,20H2,1H3	CCOC1=CC(=C2C3=C(CCCC3)NC(=C2C#N)N)C=CC1=O	309.363	JHRWUSYSMOAQNQ-UHFFFAOYSA-N				lincs	LSM-31348;	;formula	C18H19N3O2
chebi:51418				calixresorc[6]arene		InChI=1S/C42H36O12/c43-31-13-32(44)20-1-19(31)7-21-2-23(35(47)14-33(21)45)9-25-4-27(39(51)16-37(25)49)11-29-6-30(42(54)18-41(29)53)12-28-5-26(38(50)17-40(28)52)10-24-3-22(8-20)34(46)15-36(24)48/h1-6,13-18,43-54H,7-12H2	QUESIFOHXFULEG-UHFFFAOYSA-N	C42H36O12	heptacyclo[31.3.1.1(3,7).1(9,13).1(15,19).1(21,25).1(27,31)]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene-4,6,10,12,16,18,22,24,28,30,34,36-dodecol	Oc1cc(O)c2Cc3cc(Cc4cc(Cc5cc(Cc6cc(Cc7cc(Cc1c2)c(O)cc7O)c(O)cc6O)c(O)cc5O)c(O)cc4O)c(O)cc3O	732.72804				formula	C42H36O12
chebi:50626				2-hydroxyhexadecanal		[H]C(=O)C(O)CCCCCCCCCCCCCC	256.42408	BKBDVQVDRVGXKT-UHFFFAOYSA-N	2-hydroxyhexadecanal	InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h15-16,18H,2-14H2,1H3	C16H32O2		chebi:50413		formula	C16H32O2
chebi:100487				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-thiazolylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide		C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=NC=CS3)O)O[C@H]1CC(=O)NCC4=CC=CC=C4Cl	465.995	InChI=1S/C22H28ClN3O4S/c23-18-4-2-1-3-15(18)10-25-21(28)9-17-5-6-19-20(30-17)14-29-13-16(27)11-26(19)12-22-24-7-8-31-22/h1-4,7-8,16-17,19-20,27H,5-6,9-14H2,(H,25,28)/t16-,17-,19+,20-/m1/s1	VRNJYJIECLSBHX-IZBJGVDFSA-N	C22H28ClN3O4S				lincs	LSM-11861;	;formula	C22H28ClN3O4S
chebi:61701				L-ascorbic acid 6-phosphate		InChI=1S/C6H9O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H2,11,12,13)/t2-,5+/m0/s1	L-ascorbyl phosphate	6-O-phospho-L-threo-hex-2-eno-1,4-lactone	(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethyl dihydrogen phosphate	256.10400	C6H9O9P	KIENGQUGHPTFGC-JLAZNSOCSA-N	[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)COP(O)(O)=O	L-ascorbic acid phosphate ester				reaxys	15626553;	;formula	C6H9O9P
chebi:34027				1,1,1-Trichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane		InChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H	Clc1ccc(cc1)C(c1ccccc1Cl)C(Cl)(Cl)Cl	C14H9Cl5	354.486	CVUGPAFCQJIYDT-UHFFFAOYSA-N	1,1,1-Trichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane	o,p'-DDT	2-(2-Chlorophenyl)-2-(4-chlorophenyl)-1,1,1-trichloroethane				cas	789-02-6;	;kegg	C14187;	;formula	C14H9Cl5
chebi:79748				9-hydroxy-3,4-dichlorodibenzofuran		AXMITDHZDYKPEO-UHFFFAOYSA-N	253.08100	C12H6Cl2O2	6,7-Dichloro-1-dibenzofuranol	6,7-dichlorodibenzo[b,d]furan-1-ol	InChI=1S/C12H6Cl2O2/c13-7-5-4-6-10-8(15)2-1-3-9(10)16-12(6)11(7)14/h1-5,15H	Oc1cccc2oc3c(Cl)c(Cl)ccc3c12				kegg	C15246;	;formula	C12H6Cl2O2
chebi:64012				hydroperoxy fatty acid anion		hydroperoxy fatty acid anions		chebi:28868		
chebi:102696				N-[(2R,4aR,12aS)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide		BYJFOJVMGKORHN-KIFXHHALSA-N	InChI=1S/C27H32FN3O5/c1-3-5-25(32)30-19-8-11-23-21(13-19)27(34)31(2)22-10-9-20(36-24(22)16-35-23)14-26(33)29-15-17-6-4-7-18(28)12-17/h4,6-8,11-13,20,22,24H,3,5,9-10,14-16H2,1-2H3,(H,29,33)(H,30,32)/t20-,22-,24-/m1/s1	497.560	C27H32FN3O5	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@@H](CC[C@@H](O3)CC(=O)NCC4=CC(=CC=C4)F)N(C2=O)C				lincs	LSM-14043;	;formula	C27H32FN3O5
chebi:72393				lysophosphatidylethanolamine zwitterion 22:0		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	C27H55NO7P	LPE(22:0)	lysophosphatidylethanolamine (22:0)	536.7046	LPE 22:0		chebi:67274		formula	C27H55NO7P
chebi:103308				LSM-14652		490.519	InChI=1S/C25H29F3N4O3/c1-2-3-17-4-5-19-22-21(23(34)30-12-8-16-6-10-29-11-7-16)18(15-33)20(14-32(19)24(17)35)31(22)13-9-25(26,27)28/h2-7,10-11,18,20-22,33H,8-9,12-15H2,1H3,(H,30,34)/t18-,20-,21+,22+/m1/s1	CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3CCC(F)(F)F)CN2C1=O)CO)C(=O)NCCC4=CC=NC=C4	C25H29F3N4O3	GMFBTTQFVVUQAX-YJMBLLCNSA-N		chebi:46770		lincs	LSM-14652;	;formula	C25H29F3N4O3
chebi:63079				7-amino-1-(5-nitro-2-furyl)-1,8-dioxo-11,14,17,20,23-pentaoxa-2-azahexacosan-26-amide		CXHWHOKEECTUHB-UHFFFAOYSA-N	NC(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)C(=O)CCOCCOCCOCCOCCOCCC(N)=O	InChI=1S/C24H40N4O11/c25-19(3-1-2-8-27-24(31)21-4-5-23(39-21)28(32)33)20(29)6-9-34-11-13-36-15-17-38-18-16-37-14-12-35-10-7-22(26)30/h4-5,19H,1-3,6-18,25H2,(H2,26,30)(H,27,31)	C24H40N4O11	560.59460	7-amino-1-(5-nitro-2-furyl)-1,8-dioxo-11,14,17,20,23-pentaoxa-2-azahexacosan-26-amide		chebi:29347	chebi:46774		pmid	21944756;	;formula	C24H40N4O11
chebi:10319				1-naphthol		1-Naphthol	alpha-Naphthol	naphthalen-1-ol	1-hydroxynaphthalene	C10H8O	alpha-hydroxynaphthalene	InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H	Oc1cccc2ccccc12	alpha-naphthol	KJCVRFUGPWSIIH-UHFFFAOYSA-N	144.16992	1-naphthalenol		chebi:35682		wikipedia	1-Naphthol;	;cas	90-15-3;	;pdbechem	1NP;	;kegg	C11714;	;hmdb	HMDB12138;	;formula	C10H8O;	;gmelin	69192;	;beilstein	1817321;	;reaxys	1817321;	;pmid	22740618	18966375	16721410;	;metacyc	NAPHTHOL
chebi:2440				acrovestone		554.67108	KLFWXYAHGSXKAW-UHFFFAOYSA-N	COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C(C)=O	C32H42O8	1-(3-{1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-methylbutyl}-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl)ethan-1-one	InChI=1S/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3	Acrovestone		chebi:35618	chebi:22187		beilstein	2611012;	;kegg	C09916;	;formula	C32H42O8;	;cas	24177-16-0;	;pmid	2506892	22708987	2614422	12880321;	;knapsack	C00002978;	;reaxys	2611012
chebi:31450				cyphenothrin		Cyphenothrin	InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3	d.d-T-Cyphenothrin	CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C	FJDPATXIBIBRIM-UHFFFAOYSA-N	375.46024	C24H25NO3	cyano(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate		chebi:50351		cas	39515-40-7;	;beilstein	2904235;	;kegg	C12962	D01511;	;formula	C24H25NO3
chebi:100294				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		495.634	LHVPUDAVHZTECS-JKSBSHDWSA-N	InChI=1S/C24H37N3O6S/c1-16-13-27(34(5,30)31)17(2)15-33-21-12-19(25-23(28)18-8-6-7-9-18)10-11-20(21)24(29)26(3)14-22(16)32-4/h10-12,16-18,22H,6-9,13-15H2,1-5H3,(H,25,28)/t16-,17+,22-/m0/s1	C24H37N3O6S	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C		chebi:24995		lincs	LSM-11669;	;formula	C24H37N3O6S
chebi:123750				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		561.735	InChI=1S/C29H43N3O6S/c1-20-9-12-25(13-10-20)39(35,36)31-24-11-14-27-26(16-24)29(34)32(22(3)19-33)18-21(2)28(17-30-5)37-15-7-6-8-23(4)38-27/h9-14,16,21-23,28,30-31,33H,6-8,15,17-19H2,1-5H3/t21-,22-,23-,28-/m1/s1	C29H43N3O6S	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CNC	SKZBTEBCBLPBIZ-TZTMDHJLSA-N		chebi:24995		lincs	LSM-35192;	;formula	C29H43N3O6S
chebi:101786				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3-oxanyl]-3-pyridinecarboxamide		397.468	YSDDRAAKFDNITG-HUYLIWGRSA-N	C22H27N3O4	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3	InChI=1S/C22H27N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-8,11,13,15,18-20,26H,9-10,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18-,19-,20-/m1/s1				lincs	LSM-13148;	;formula	C22H27N3O4
chebi:106016				2-[[[[(1-ethyl-4-pyrazolyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylic acid methyl ester		DTVRPXOVDRDBKJ-UHFFFAOYSA-N	420.552	InChI=1S/C19H24N4O3S2/c1-3-23-11-12(10-20-23)16(24)21-19(27)22-17-15(18(25)26-2)13-8-6-4-5-7-9-14(13)28-17/h10-11H,3-9H2,1-2H3,(H2,21,22,24,27)	CCN1C=C(C=N1)C(=O)NC(=S)NC2=C(C3=C(S2)CCCCCC3)C(=O)OC	C19H24N4O3S2		chebi:48436		lincs	LSM-17377;	;formula	C19H24N4O3S2
chebi:62759				beta-curcumene		InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,11,14H,5,7,9-10H2,1-4H3	204.35110	JXZQZARENYGJMK-UHFFFAOYSA-N	1-methyl-4-(6-methylhept-5-en-2-yl)cyclohexa-1,4-diene	CC(CCC=C(C)C)C1=CCC(C)=CC1	C15H24		chebi:37613		reaxys	2086935;	;formula	C15H24
chebi:107622				N-[4,6-bis(4-morpholinyl)-1,3,5-triazin-2-yl]-2-(methylthio)-1,3-benzothiazol-6-amine		445.565	C19H23N7O2S2	CSC1=NC2=C(S1)C=C(C=C2)NC3=NC(=NC(=N3)N4CCOCC4)N5CCOCC5	InChI=1S/C19H23N7O2S2/c1-29-19-21-14-3-2-13(12-15(14)30-19)20-16-22-17(25-4-8-27-9-5-25)24-18(23-16)26-6-10-28-11-7-26/h2-3,12H,4-11H2,1H3,(H,20,22,23,24)	YRZLMZPVQMJPAK-UHFFFAOYSA-N				lincs	LSM-18978;	;formula	C19H23N7O2S2
chebi:121528				2-amino-N-(4-ethylphenyl)-4-oxo-5,6-dihydro-1,3-thiazine-6-carboxamide		CCC1=CC=C(C=C1)NC(=O)C2CC(=O)N=C(S2)N	C13H15N3O2S	277.344	InChI=1S/C13H15N3O2S/c1-2-8-3-5-9(6-4-8)15-12(18)10-7-11(17)16-13(14)19-10/h3-6,10H,2,7H2,1H3,(H,15,18)(H2,14,16,17)	DLULPFLQXSPPHR-UHFFFAOYSA-N		chebi:13248		lincs	LSM-32971;	;formula	C13H15N3O2S
chebi:63852				beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp		C28H48N2O24S	InChI=1S/C28H48N2O24S/c1-7(34)29-13-18(39)15(36)9(3-31)49-26(13)54-24-17(38)11(5-33)50-28(21(24)42)52-22-12(6-47-55(44,45)46)51-27(14(19(22)40)30-8(2)35)53-23-16(37)10(4-32)48-25(43)20(23)41/h9-28,31-33,36-43H,3-6H2,1-2H3,(H,29,34)(H,30,35)(H,44,45,46)/t9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20-,21-,22-,23+,24+,25?,26+,27+,28+/m1/s1	beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc6S-(1->3)-D-Gal	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2COS(O)(=O)=O)O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@@H]1O	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-D-galactopyranose	GlcNAc-Gal-GlcNAc(S)-Gal	828.74500	SGOGTNUMDHPCFF-DXEUWILZSA-N				kegg	G13033;	;formula	C28H48N2O24S
chebi:114868				1-(2-methoxy-5-methylphenyl)-3-pyridin-4-ylurea		CC1=CC(=C(C=C1)OC)NC(=O)NC2=CC=NC=C2	InChI=1S/C14H15N3O2/c1-10-3-4-13(19-2)12(9-10)17-14(18)16-11-5-7-15-8-6-11/h3-9H,1-2H3,(H2,15,16,17,18)	C14H15N3O2	257.288	VVOAMFHAJNZXMP-UHFFFAOYSA-N				lincs	LSM-26330;	;formula	C14H15N3O2
chebi:70941				N-(2-hydroxytetracosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	C46H95N2O8P	835.22890	InChI=1S/C46H95N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-44(50)46(52)47-42(40-56-57(53,54)55-39-38-48(4,5)6)45(51)43(49)36-33-30-27-25-24-26-29-32-35-41(2)3/h41-45,49-51H,7-40H2,1-6H3,(H-,47,52,53,54)/t42-,43+,44?,45-/m0/s1	HKIXQBGDVZKKDK-NKRIFVGSSA-N	4-hydroxy-N-(2-hydroxytetracosanoyl)-15-methylhexadecasphinganine-1-phosphocholine		chebi:70968	chebi:70776		formula	C46H95N2O8P
chebi:39003				perfluoro-1-methyladamantane		1,2,2,3,4,4,5,6,6,8,8,9,9,10,10-pentadecafluoro-7-(trifluoromethyl)adamantane	perfluoromethyladamantane	1,2,2,3,4,4,5,6,6,8,8,9,9,10,10-pentadecafluoro-7-(trifluoromethyl)tricyclo[3.3.1.1(3,7)]decane	FMA	Tricyclo(3.3.1.1(3,7))decane,1,2,2,3,4,4,5,6,6,8,8,9,9,10,10-pentadecafluoro-7-(trifluoromethyl)-	InChI=1S/C11F18/c12-2-5(15,16)1(11(27,28)29)6(17,18)3(13,8(2,21)22)10(25,26)4(14,7(1,19)20)9(2,23)24	C11F18	WKHMXCIUCCIPOU-UHFFFAOYSA-N	FC(F)(F)C12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F	474.08896				cas	60096-00-6;	;beilstein	2315298;	;formula	C11F18
chebi:57562				(R)-2-hydroxystearate		299.46870	CCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O	(2R)-2-hydroxyoctadecanoate	KIHBGTRZFAVZRV-QGZVFWFLSA-M	C18H35O3	InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1		chebi:76724		formula	C18H35O3
chebi:31600				Fenipentol		C11H16O	Fenipentol				cas	583-03-9;	;kegg	D01751;	;formula	C11H16O
chebi:108951				N-[(2-phenyl-3,4-dihydro-2H-1-benzopyran-4-ylidene)amino]-3-pyridinecarboxamide		InChI=1S/C21H17N3O2/c25-21(16-9-6-12-22-14-16)24-23-18-13-20(15-7-2-1-3-8-15)26-19-11-5-4-10-17(18)19/h1-12,14,20H,13H2,(H,24,25)	C21H17N3O2	QBHBTIYFDZZHPR-UHFFFAOYSA-N	C1C(OC2=CC=CC=C2C1=NNC(=O)C3=CN=CC=C3)C4=CC=CC=C4	343.379				lincs	LSM-20349;	;formula	C21H17N3O2
chebi:22050				S-glycyl-L-cysteine		NCC(=O)SC[C@H](N)C(O)=O	WMPKHEXZYFWEEW-VKHMYHEASA-N	S-(aminoacetyl)-L-cysteine	InChI=1S/C5H10N2O3S/c6-1-4(8)11-2-3(7)5(9)10/h3H,1-2,6-7H2,(H,9,10)/t3-/m0/s1	178.21058	(R)-2-amino-3-(aminoacetyl)thiopropanoic acid	glycine cysteine thioester	C5H10N2O3S		chebi:51277		formula	C5H10N2O3S
chebi:88573				PI(18:0/22:4(10Z,13Z,16Z,19Z))		1-Octadecanoyl-2-(10Z,13Z,16Z,19Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(18:0/22:4)	VTYLJIRGLIZEIC-AFBXMZPGSA-N	Phosphatidylinositol(18:0/22:4)	PI(18:0/22:4w3)	1-Stearoyl-2-(10Z,13Z,16Z,19Z-docosatetraenoyl)-sn-glycero-3-phosphoinositol	PIno(40:4)	Phosphatidylinositol(18:0/22:4n3)	PI(18:0/22:4)	PIno(18:0/22:4n3)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])(O)=O	915.183	PI(40:4)	PIno(18:0/22:4w3)	Phosphatidylinositol(40:4)	Phosphatidylinositol(18:0/22:4w3)	PI(18:0/22:4n3)	InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	[(2R)-2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	C49H87O13P		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09817;	;metacyc	Phosphatidylinositols;	;formula	C49H87O13P;	;pmid	20671299
chebi:108249				1-(3-furanyl)-3-(4-methoxyphenyl)-2-propen-1-one		COC1=CC=C(C=C1)C=CC(=O)C2=COC=C2	228.244	ATIQXFYTSDVDTE-UHFFFAOYSA-N	InChI=1S/C14H12O3/c1-16-13-5-2-11(3-6-13)4-7-14(15)12-8-9-17-10-12/h2-10H,1H3	C14H12O3				lincs	LSM-19626;	;formula	C14H12O3
chebi:132516				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc-diphosphodolichol(2-)		(C5H8)n.C72H122N2O47P2	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc-diphosphodolichol	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc(PP-Dol)(2-)	0.0		chebi:61943	chebi:57570		metacyc	CPD-5165;	;formula	(C5H8)n.C72H122N2O47P2
chebi:70067				Macrophylline A		methyl(Z)-2-[(3R,5'S,6'R,7'S,8'aS)-6'-ethyl-2-oxo-5'-(2-oxopropyl)spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate	440.53200	C25H32N2O5	VWNYHBABHBBFQC-QFEVCRBPSA-N	InChI=1S/C25H32N2O5/c1-5-16-17(18(14-31-3)23(29)32-4)13-22-25(10-11-27(22)21(16)12-15(2)28)19-8-6-7-9-20(19)26-24(25)30/h6-9,14,16-17,21-22H,5,10-13H2,1-4H3,(H,26,30)/b18-14+/t16-,17+,21+,22+,25-/m1/s1	[H][C@@]1(C[C@]2([H])N(CC[C@]22C(=O)Nc3ccccc23)[C@@H](CC(C)=O)[C@@H]1CC)C(=C/OC)\\C(=O)OC				pmid	21070010;	;formula	C25H32N2O5
chebi:45648				benzyl (3R)-3-[(hydroxyamino)carbonyl]-4-[(4-methoxyphenyl)sulfonyl]piperazine-1-carboxylate		449.47864	N-HYDROXY-1-(4-METHOXYPHENYL)SULFONYL-4-BENZYLOXYCARBONYL-PIPERAZINE-2-CARBOXAMIDE	[H]ON([H])C(=O)[C@]1([H])N(C([H])([H])C([H])([H])N(C(=O)OC([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C1([H])[H])S(=O)(=O)c1c([H])c([H])c(OC([H])([H])[H])c([H])c1[H]	C20H23N3O7S	InChI=1S/C20H23N3O7S/c1-29-16-7-9-17(10-8-16)31(27,28)23-12-11-22(13-18(23)19(24)21-26)20(25)30-14-15-5-3-2-4-6-15/h2-10,18,26H,11-14H2,1H3,(H,21,24)/t18-/m1/s1	DNGGPLKVDUPXFN-GOSISDBHSA-N	benzyl (3R)-3-(hydroxycarbamoyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine-1-carboxylate		chebi:46918	chebi:46922	chebi:24650		pdbechem	SPI;	;formula	C20H23N3O7S
chebi:97939				LSM-9318		447.527	C1CC1CC(=O)N2[C@H]3CN4C(=O)C=CC=C4[C@@H]2[C@@H]([C@H]3CO)C(=O)NC5CC6=CC=CC=C6C5	InChI=1S/C26H29N3O4/c30-14-19-21-13-28-20(6-3-7-22(28)31)25(29(21)23(32)10-15-8-9-15)24(19)26(33)27-18-11-16-4-1-2-5-17(16)12-18/h1-7,15,18-19,21,24-25,30H,8-14H2,(H,27,33)/t19-,21-,24+,25+/m0/s1	C26H29N3O4	WBLJESZVKDDCFM-VFXZHPAVSA-N				lincs	LSM-9318;	;formula	C26H29N3O4
chebi:97498				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide		InChI=1S/C28H34N2O6/c1-17(18-5-3-2-4-6-18)29-26(32)15-21-14-23-22-13-20(30-28(33)19-9-11-34-12-10-19)7-8-24(22)36-27(23)25(16-31)35-21/h2-8,13,17,19,21,23,25,27,31H,9-12,14-16H2,1H3,(H,29,32)(H,30,33)/t17-,21+,23+,25+,27-/m0/s1	ISBRQPNQXSURAN-KCFOJUKOSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	C28H34N2O6	494.580				lincs	LSM-8877;	;formula	C28H34N2O6
chebi:112361				N-(3,4-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)thio]acetamide		MLSGAEHCRDQLAR-UHFFFAOYSA-N	InChI=1S/C17H17N5OS/c1-11-3-4-14(9-12(11)2)19-15(23)10-24-17-20-16(21-22-17)13-5-7-18-8-6-13/h3-9H,10H2,1-2H3,(H,19,23)(H,20,21,22)	C17H17N5OS	CC1=C(C=C(C=C1)NC(=O)CSC2=NNC(=N2)C3=CC=NC=C3)C	339.417				lincs	LSM-23773;	;formula	C17H17N5OS
chebi:53257				poly(p-phenylene terephthalate) macromolecule		(C14H8O4)n	PPT	poly(p-phenylene terephthalate)				formula	(C14H8O4)n
chebi:50993				1,3-thiazolidine-2,5-dione		O=C1CNC(=O)S1	C3H3NO2S	117.12746	InChI=1S/C3H3NO2S/c5-2-1-4-3(6)7-2/h1H2,(H,4,6)	STHGEDCARBQXMJ-UHFFFAOYSA-N	1,3-thiazolidine-2,5-dione		chebi:50991		beilstein	110583;	;formula	C3H3NO2S
chebi:80794				Arundoin		MRNPHCMRIQYRFU-KXUMSINMSA-N	CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C2=CC[C@@]2(C)[C@@H]4CC[C@H](C(C)C)[C@@]4(C)CC[C@]32C)C1(C)C	C31H52O	440.74400	InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3/t21-,23+,24+,25-,26+,28-,29-,30-,31+/m1/s1				kegg	C16916;	;formula	C31H52O
chebi:23791				dihydroxyproline		dihydroxyprolines		chebi:24741		formula	
chebi:5395				glucoalyssin		450.529	InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/b14-9-/t8-,10-,11+,12-,13+,26?/m1/s1	Glucoalyssin	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/CCCCCS(C)=O	HUCGRJSHMZWRQQ-PWGYDFSISA-N	beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate)	C13H25NO10S3	C13H24NO10S3	5-Methylsulfinylpentyl glucosinolate	1-S-[(1Z)-6-(methylsulfinyl)-N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose		chebi:79322		cas	499-37-6;	;kegg	C08400;	;knapsack	C00007345;	;formula	C13H25NO10S3	C13H24NO10S3
chebi:16430		chebi:14869	chebi:8373	chebi:26223	chebi:14873		precorrin-4		Precorrin 4	IOBDBIPWYQGVMM-VLMJWMIZSA-N	C44H52N4O17	3-[(2S,3S,7S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid	3,3',3'',3'''-[(2S,3S,7S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid	InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b29-17-/t24-,41-,42+,43+,44?/m1/s1	908.90030	CC(=O)C12N\\C(=C/C3=NC(Cc4[nH]c(CC5=NC1=C(CC(O)=O)[C@@]5(C)CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)=C(CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O		chebi:26228		beilstein	7070412;	;kegg	C06407;	;formula	C44H52N4O17
chebi:129424				(6S,7S,8R)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5	446.496	UAWVXLNJAFZMLT-CZSZKKDXSA-N	C26H26N2O5	InChI=1S/C26H26N2O5/c1-16(2)3-4-17-5-7-18(8-6-17)25-20-12-27(13-24(30)28(20)21(25)14-29)26(31)19-9-10-22-23(11-19)33-15-32-22/h5-11,16,20-21,25,29H,12-15H2,1-2H3/t20-,21+,25+/m1/s1				lincs	LSM-40975;	;formula	C26H26N2O5
chebi:106266				N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		InChI=1S/C24H33N5O5S/c1-6-7-8-9-19-10-20-23(25-11-19)34-21(17(2)12-29(24(20)31)18(3)15-30)13-28(5)35(32,33)22-14-27(4)16-26-22/h10-11,14,16-18,21,30H,6-7,12-13,15H2,1-5H3/t17-,18-,21-/m1/s1	CCCC#CC1=CC2=C(N=C1)O[C@@H]([C@@H](CN(C2=O)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C	503.616	YVOLCZAPMPCUFP-DBXWQHBBSA-N	C24H33N5O5S		chebi:35618		lincs	LSM-17627;	;formula	C24H33N5O5S
chebi:122650				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-[2-(4-morpholinyl)-1-oxoethyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C27H42N4O6	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CN3CCOCC3)C	DTHIKOBEBGZASF-YOSAUDMPSA-N	518.647	InChI=1S/C27H42N4O6/c1-6-7-25(32)28-21-8-9-23-22(14-21)27(34)29(4)16-24(35-5)19(2)15-31(20(3)18-37-23)26(33)17-30-10-12-36-13-11-30/h8-9,14,19-20,24H,6-7,10-13,15-18H2,1-5H3,(H,28,32)/t19-,20-,24-/m1/s1		chebi:24995		lincs	LSM-34093;	;formula	C27H42N4O6
chebi:39069				trans-chlordane		beta-Chlordane	BIWJNBZANLAXMG-OESJLNMISA-N	C10H6Cl8	trans-gamma-Chlordane	[H][C@@]12C[C@H](Cl)[C@@H](Cl)[C@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl	409.77624	(1S,2S,3aR,4S,7R,7aR)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene	(1alpha,2beta,3aalpha,4beta,7beta,7aalpha)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methano-1H-indene	(1R,2R,3S,4S,6R,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0(2,6)]dec-8-ene	InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3+,4-,5-,8+,9-/m1/s1		chebi:34623		cas	5103-74-2;	;beilstein	2221007;	;formula	C10H6Cl8
chebi:59101				1,3,5-tris(6-isocyanatohexyl)biuret		N,N',2-tris(6-isocyanatohexyl)-imidodicarbonic diamide	C23H38N6O5	InChI=1S/C23H38N6O5/c30-19-24-13-7-1-3-10-16-27-22(33)29(18-12-6-5-9-15-26-21-32)23(34)28-17-11-4-2-8-14-25-20-31/h1-18H2,(H,27,33)(H,28,34)	QKOWXXDOHMJOMQ-UHFFFAOYSA-N	Tris(6-isocyanatohexyl) biuret	478.58500	hexamethylene diisocyanate biuret	N,N,N'-tris(6-isocyanatohexyl)-2-imidodicarbonic diamide	HDI-BT	Tris(isocyanatohexyl)biuret	O=C=NCCCCCCNC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O	N,N,N'-tris(6-isocyanatohexyl)dicarbonimidic diamide				beilstein	2192715;	;cas	4035-89-6;	;reaxys	2192715;	;formula	C23H38N6O5;	;pmid	11836021
chebi:73358				U50488		U 50488	VQLPLYSROCPWFF-QZTJIDSGSA-N	CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1	trans-3,4-Dichloro-N-methyl-N-[2-(1-pyrrolidinyl)cyclohexyl]-benzeneacetamide	InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1	369.32900	U-50,488	U-50488	U50,488	U 50,488	2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-(pyrrolidin-1-yl)cyclohexyl]acetamide	C19H26Cl2N2O		chebi:23697	chebi:29347		wikipedia	U-50488;	;kegg	C11796;	;formula	C19H26Cl2N2O;	;cas	67198-13-4;	;patent	NZ535654	WO2008066916;	;pmid	21962331	1957656	21834094	23222359	235975627	22316281	21836460	18929596;	;reaxys	4845074
chebi:66114				jaspamide J		695.64300	C[C@H]1C[C@@H](C)\\C=C(C)\\CCC(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1	C35H43BrN4O6	InChI=1S/C35H43BrN4O6/c1-20-10-15-31(42)37-23(4)35(45)40(5)30(18-27-26-8-6-7-9-28(26)38-33(27)36)34(44)39-29(24-11-13-25(41)14-12-24)19-32(43)46-22(3)17-21(2)16-20/h6-9,11-14,16,21-23,29-30,38,41H,10,15,17-19H2,1-5H3,(H,37,42)(H,39,44)/b20-16+/t21-,22-,23-,29+,30+/m0/s1	jaspakinolide J	JCKVLCSMPHMFGK-CBRUVUFKSA-N	(4R,7R,10S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone		chebi:35213		chemspider	25034011;	;reaxys	18557796;	;formula	C35H43BrN4O6;	;pmid	21241058
chebi:34497				9(S)-HPETE		CCCCC\\C=C/C\\C=C/C[C@H](OO)\\C=C\\C=C/CCCC(O)=O	(5Z,7E,11Z,14Z)-(9S)-9-Hydroperoxyicosa-5,7,11,14-tetraenoic acid	C20H32O4	9(S)-HPETE	336.46568	(5Z,7E,11Z,14Z)-(9S)-9-Hydroperoxyeicosa-5,7,11,14-tetraenoic acid	InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1	LIYCOTUUWOESJK-VBLHFSPLSA-N	(5Z,7E,9S,11Z,14Z)-9-hydroperoxyicosa-5,7,11,14-tetraenoic acid		chebi:78732		kegg	C14821;	;formula	C20H32O4;	;lipid_maps_instance	LMFA03060072
chebi:96698				N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		BHKYXVBLKIOFCQ-CUVVAGTFSA-N	InChI=1S/C29H39N3O5/c1-19-16-32(20(2)18-33)29(35)25-14-23(21-10-12-24(36-4)13-11-21)15-30-27(25)37-26(19)17-31(3)28(34)22-8-6-5-7-9-22/h10-15,19-20,22,26,33H,5-9,16-18H2,1-4H3/t19-,20-,26+/m0/s1	C29H39N3O5	509.638	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)C4CCCCC4)[C@@H](C)CO				lincs	LSM-8077;	;formula	C29H39N3O5
chebi:35594				pyran		C5H6O	pyran				formula	C5H6O
chebi:120908				3-(4-chlorophenyl)-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one		287.745	InChI=1S/C15H14ClN3O/c1-2-3-12-8-14(20)19-15(18-12)13(9-17-19)10-4-6-11(16)7-5-10/h4-9,17H,2-3H2,1H3	C15H14ClN3O	CCCC1=CC(=O)N2C(=N1)C(=CN2)C3=CC=C(C=C3)Cl	YGWVLBLIMHZCBC-UHFFFAOYSA-N				lincs	LSM-32351;	;formula	C15H14ClN3O
chebi:96534				4-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile		490.638	C29H38N4O3	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	InChI=1S/C29H38N4O3/c1-20-16-33(21(2)19-34)29(35)26-13-25(24-11-9-22(14-30)10-12-24)15-31-28(26)36-27(20)18-32(3)17-23-7-5-4-6-8-23/h9-13,15,20-21,23,27,34H,4-8,16-19H2,1-3H3/t20-,21-,27+/m0/s1	GKYOEOUZTXHXGV-NOMHHCBYSA-N				lincs	LSM-7913;	;formula	C29H38N4O3
chebi:94463				1-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide		IWUCXVSUMQZMFG-UHFFFAOYSA-N	244.205	C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N	C8H12N4O5	InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)				lincs	LSM-5189;	;formula	C8H12N4O5
chebi:101098				2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		InChI=1S/C29H32N2O5/c1-31(2)20-10-13-26-24(14-20)25-15-23(35-27(18-32)29(25)36-26)16-28(33)30-17-19-8-11-22(12-9-19)34-21-6-4-3-5-7-21/h3-14,23,25,27,29,32H,15-18H2,1-2H3,(H,30,33)/t23-,25+,27-,29-/m1/s1	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC5=CC=CC=C5	MRJCPWMBHXTRFB-SYBYNBCQSA-N	488.576	C29H32N2O5		chebi:35618		lincs	LSM-12467;	;formula	C29H32N2O5
chebi:82574				alpha-[3-[(Hydroxymethyl)nitrosoamino]propyl]-3-pyridinemethanol		OCN(CCCC(O)c1cccnc1)N=O	C10H15N3O3	InChI=1S/C10H15N3O3/c14-8-13(12-16)6-2-4-10(15)9-3-1-5-11-7-9/h1,3,5,7,10,14-15H,2,4,6,8H2	UNFLQLWCJOTOPA-UHFFFAOYSA-N	225.24440				kegg	C19580;	;formula	C10H15N3O3
chebi:16609		chebi:19541	chebi:11560	chebi:1068		2-dehydro-D-glucopyranose		OC[C@H]1OC(O)C(=O)[C@@H](O)[C@@H]1O	C6H10O6	D-arabino-hexopyranos-2-ulose	2-dehydro-D-glucose	2-Dehydro-D-glucose	178.14000	InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2/t2-,3-,4+,6?/m1/s1	FYWIDDXZIOQEQU-SVXWRWBYSA-N				kegg	C02779;	;formula	C6H10O6
chebi:105463				LSM-16826		512.562	InChI=1S/C31H24N6O2/c1-19-27-28(20-16-17-25(38)26(39)18-20)36-24-15-9-8-14-23(24)33-29(32-21-10-4-2-5-11-21)31(36)34-30(27)37(35-19)22-12-6-3-7-13-22/h2-18,28,38-39H,1H3,(H,32,33)	NWCSVPLYCSMGDA-UHFFFAOYSA-N	C31H24N6O2	CC1=NN(C2=C1C(N3C4=CC=CC=C4N=C(C3=N2)NC5=CC=CC=C5)C6=CC(=C(C=C6)O)O)C7=CC=CC=C7				lincs	LSM-16826;	;formula	C31H24N6O2
chebi:85781				N-(2-hydroxyacyl)sphingoid		N-(2-hydroxyacyl)sphingoids	2-hydroxyceramide	2-hydroxyceramides		chebi:17761		
chebi:121149				5,6-dichloro-4-(4-methylphenyl)-1H-pyrazine-2,3-dione		QHEAMMAWYIVSEH-UHFFFAOYSA-N	CC1=CC=C(C=C1)N2C(=C(NC(=O)C2=O)Cl)Cl	C11H8Cl2N2O2	InChI=1S/C11H8Cl2N2O2/c1-6-2-4-7(5-3-6)15-9(13)8(12)14-10(16)11(15)17/h2-5H,1H3,(H,14,16)	271.100				lincs	LSM-32592;	;formula	C11H8Cl2N2O2
chebi:75291		chebi:32344		epsilon-rhodomycinone		Rhodomycinone	E-Rhodomycinone	PYFOXRACBORDCT-GOSXWKPOSA-N	C22H20O9	epsilon-rhodomycinone	methyl (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate	428.38880	CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC	InChI=1S/C22H20O9/c1-3-22(30)7-10(24)12-13(16(22)21(29)31-2)20(28)14-15(19(12)27)18(26)11-8(17(14)25)5-4-6-9(11)23/h4-6,10,16,23-24,27-28,30H,3,7H2,1-2H3/t10-,16-,22+/m0/s1	epsilon-Rhodomycinone	NSC 196524		chebi:25248	chebi:51286		kegg	C12425;	;formula	C22H20O9;	;cas	21288-60-8;	;reaxys	2194693;	;metacyc	CPD-13972;	;pmid	15480939	4077740	7451367	6779008	15497950	20045726	7773378	7451370	3208200	457585	7425613	19651502	10757705	16797766	7592454
chebi:91892				4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide		C1C(N(N=C1C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=C(C=C4)Br	XGGIHZZGQLXCAR-UHFFFAOYSA-N	InChI=1S/C21H18BrN3O2S/c22-17-8-6-16(7-9-17)21-14-20(15-4-2-1-3-5-15)24-25(21)18-10-12-19(13-11-18)28(23,26)27/h1-13,21H,14H2,(H2,23,26,27)	456.357	C21H18BrN3O2S		chebi:35358		lincs	LSM-1828;	;formula	C21H18BrN3O2S
chebi:42543				(2S)-1-[4-(\{6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl\}amino)phenoxy]-3-(dimethylamino)propan-2-ol		(2S)-1-[4-({6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol	415.43663	C21H23F2N5O2	ZVSBKYYVBCKDBO-HNNXBMFYSA-N	InChI=1S/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/t15-/m0/s1	[H]O[C@]([H])(C([H])([H])Oc1c([H])c([H])c(N([H])c2nc([H])nc(N([H])c3c(F)c([H])c([H])c([H])c3F)c2[H])c([H])c1[H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]				pdbechem	FAP;	;formula	C21H23F2N5O2
chebi:116342				N-[(2-chlorophenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-5-nitro-4-triazolimine		RYGAZRVOWWHOFM-UHFFFAOYSA-N	C1COC2=C(O1)C=CC(=C2)N3N=C(C(=NCC4=CC=CC=C4Cl)N3O)[N+](=O)[O-]	InChI=1S/C17H14ClN5O5/c18-13-4-2-1-3-11(13)10-19-16-17(23(25)26)20-21(22(16)24)12-5-6-14-15(9-12)28-8-7-27-14/h1-6,9,24H,7-8,10H2	C17H14ClN5O5	403.777				lincs	LSM-27796;	;formula	C17H14ClN5O5
chebi:120582				1-(2-benzofuranyl)-2-[[1-(2,4,6-trimethylphenyl)-5-tetrazolyl]thio]ethanone		C20H18N4O2S	378.449	InChI=1S/C20H18N4O2S/c1-12-8-13(2)19(14(3)9-12)24-20(21-22-23-24)27-11-16(25)18-10-15-6-4-5-7-17(15)26-18/h4-10H,11H2,1-3H3	ADPWJUQWAIHRON-UHFFFAOYSA-N	CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)C3=CC4=CC=CC=C4O3)C				lincs	LSM-32025;	;formula	C20H18N4O2S
chebi:109760				6-methyl-5-phenyl-2-(phenylthio)-3-pyridinecarbonitrile		C19H14N2S	SGPJOMQRMNICCX-UHFFFAOYSA-N	302.395	InChI=1S/C19H14N2S/c1-14-18(15-8-4-2-5-9-15)12-16(13-20)19(21-14)22-17-10-6-3-7-11-17/h2-12H,1H3	CC1=C(C=C(C(=N1)SC2=CC=CC=C2)C#N)C3=CC=CC=C3				lincs	LSM-21188;	;formula	C19H14N2S
chebi:87451				dihydrocaffeoyl-CoA		3-(3,4-dihydroxyphenyl)propanoyl-coenzyme A	InChI=1S/C30H44N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3,5,11,14-15,19,23-25,29,38-39,42-43H,4,6-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t19-,23-,24-,25+,29-/m1/s1	dihydrocaffeoyl-coenzyme A	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCc1ccc(O)c(O)c1	931.69200	NDSCGRAEWDSLKF-FUEUKBNZSA-N	3-(3,4-dihydroxyphenyl)propanoyl-CoA	hydrocaffeoyl-CoA	C30H44N7O19P3S	hydrocaffeoyl-coenzyme A		chebi:48400	chebi:17984		reaxys	22760301;	;formula	C30H44N7O19P3S;	;metacyc	CPD-18003
chebi:41089				mellitic acid		Mellic acid	YDSWCNNOKPMOTP-UHFFFAOYSA-N	Benzenehexacarboxylic acid	benzene-1,2,3,4,5,6-hexacarboxylic acid	benzene hexacarboxylic acid	1,2,3,4,5,6-Benzenehexacarboxylic acid	C12H6O12	InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)	OC(=O)c1c(C(O)=O)c(C(O)=O)c(C(O)=O)c(C(O)=O)c1C(O)=O	342.16880	Hexacarboxybenzene		chebi:59359		cas	517-60-2;	;formula	C12H6O12;	;gmelin	70774;	;beilstein	2228443;	;pmid	2719744	2618153	276525	21296611	20870453;	;reaxys	2228443
chebi:36334				naphthalene-1,3,5-trisulfonic acid		368.36312	naphthalene-1,3,5-trisulfonic acid	INMHJULHWVWVFN-UHFFFAOYSA-N	naphthalene-1,3,5-trisulphonic acid	OS(=O)(=O)c1cc(c2cccc(c2c1)S(O)(=O)=O)S(O)(=O)=O	InChI=1S/C10H8O9S3/c11-20(12,13)6-4-8-7(10(5-6)22(17,18)19)2-1-3-9(8)21(14,15)16/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)	C10H8O9S3		chebi:36336		beilstein	2677842;	;cas	6654-64-4;	;formula	C10H8O9S3
chebi:103637				1-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		YWYDVFGOYOJBGO-UWHHFBIGSA-N	C27H46N4O5	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C	506.679	InChI=1S/C27H46N4O5/c1-18(2)28-27(34)29-22-11-12-24-23(14-22)26(33)31(20(4)17-32)15-19(3)25(16-30(6)7)35-13-9-8-10-21(5)36-24/h11-12,14,18-21,25,32H,8-10,13,15-17H2,1-7H3,(H2,28,29,34)/t19-,20+,21+,25+/m0/s1		chebi:24995		lincs	LSM-14981;	;formula	C27H46N4O5
chebi:6799				metazocine		InChI=1S/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3/t10-,14+,15+/m0/s1	Metazocine	YGSVZRIZCHZUHB-COLVAYQJSA-N	C15H21NO	C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C	231.334				cas	3734-52-9;	;kegg	C11789;	;formula	C15H21NO
chebi:122673				1-(3-methoxyphenyl)-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		484.589	C26H36N4O5	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C26H36N4O5/c1-17-14-29(3)18(2)16-35-23-11-10-20(13-22(23)25(31)30(4)15-24(17)34-6)28-26(32)27-19-8-7-9-21(12-19)33-5/h7-13,17-18,24H,14-16H2,1-6H3,(H2,27,28,32)/t17-,18-,24+/m0/s1	XDWPDFGHDYXRAH-LLJLJFOGSA-N		chebi:24995		lincs	LSM-34116;	;formula	C26H36N4O5
chebi:84879				nitroxyl		azanone	nitroxyl	nitrosyl hydride	oxidanimine	31.01400	nitronous oxide	ODUCDPQEXGNKDN-UHFFFAOYSA-N	InChI=1S/HNO/c1-2/h1H	N=O	HNO				wikipedia	Nitroxyl;	;pmid	25460322	25465170	25720439	25620279	25728899;	;formula	HNO
chebi:128477				1-[(1R)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone		C28H34ClN3O3	CCCC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=C(C=C5)Cl	InChI=1S/C28H34ClN3O3/c1-3-4-25(34)31-13-11-28(12-14-31)18-32(16-19-5-7-20(29)8-6-19)24(17-33)27-26(28)22-10-9-21(35-2)15-23(22)30-27/h5-10,15,24,30,33H,3-4,11-14,16-18H2,1-2H3/t24-/m0/s1	OHZXSSJFQXFGJA-DEOSSOPVSA-N	496.042				lincs	LSM-40031;	;formula	C28H34ClN3O3
chebi:104461				2-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		435.558	ZSTCKDKDRWVGTF-WWMYMODYSA-N	InChI=1S/C23H37N3O5/c1-7-10-26-12-16(2)21(30-6)13-25(4)23(28)19-11-18(24-22(27)15-29-5)8-9-20(19)31-14-17(26)3/h8-9,11,16-17,21H,7,10,12-15H2,1-6H3,(H,24,27)/t16-,17+,21+/m1/s1	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C	C23H37N3O5		chebi:24995		lincs	LSM-15825;	;formula	C23H37N3O5
chebi:117289				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C26H37N3O5/c30-16-23-26-21(14-19(33-23)15-24(31)27-8-11-29-9-2-1-3-10-29)20-13-18(6-7-22(20)34-26)28-25(32)12-17-4-5-17/h6-7,13,17,19,21,23,26,30H,1-5,8-12,14-16H2,(H,27,31)(H,28,32)/t19-,21+,23-,26-/m1/s1	471.590	C26H37N3O5	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	OSBPWUGUGZAKLO-YDOBTQPPSA-N				lincs	LSM-28738;	;formula	C26H37N3O5
chebi:4722				Dubinidine		NETGEQWGGLFVRL-UHFFFAOYSA-N	COc1c2CC(Oc2nc2ccccc12)C(C)(O)CO	InChI=1S/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3	Dubinidine	275.300	C15H17NO4				cas	22964-77-8;	;lincs	LSM-1971;	;kegg	C10662;	;knapsack	C00002153;	;formula	C15H17NO4
chebi:16385		chebi:26960	chebi:9340	chebi:13694		organic sulfide		Thioether	RSR	organic sulfides	sulfides	thioethers	SR2	thioether	Sulfide				kegg	C00297;	;formula	SR2
chebi:133553				thiocyclam oxalate		5-dimethylamino-1,2,3-trithiane hydrogen oxalate	ICTQUFQQEYSGGJ-UHFFFAOYSA-N	Evisekt	Evisect	S1SSCC(C1)N(C)C.C(C(=O)O)(=O)O	N,N-dimethyl-1,2,3-trithian-5-ylammonium hydrogen oxalate	InChI=1S/C5H11NS3.C2H2O4/c1-6(2)5-3-7-9-8-4-5;3-1(4)2(5)6/h5H,3-4H2,1-2H3;(H,3,4)(H,5,6)	N,N-dimethyl-1,2,3-trithian-5-amine ethanedioate (1:1)	N,N-dimethyl-1,2,3-trithian-5-aminium hydrogen oxalate	271.381	thiocyclam hydrogen oxalate	N,N-dimethyl-1,2,3-trithian-5-amine hydrogenoxalate	N,N-dimethyl-1,2,3-trithian-5-ylamine oxalate (1:1)	oxalic acid--N,N-dimethyl-1,2,3-trithian-5-amine (1/1)	C7H13NO4S3				cas	31895-22-4;	;pesticides	derivatives/thiocyclam%20oxalate;	;formula	C7H13NO4S3
chebi:99744				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	565.582	InChI=1S/C28H34F3N3O6/c1-17-13-34(10-9-28(29,30)31)18(2)15-38-23-12-20(6-7-21(23)27(36)33(3)14-25(17)37-4)32-26(35)19-5-8-22-24(11-19)40-16-39-22/h5-8,11-12,17-18,25H,9-10,13-16H2,1-4H3,(H,32,35)/t17-,18-,25+/m0/s1	RXVPCSLMNQSOJP-DPOKWSEZSA-N	C28H34F3N3O6		chebi:24995		lincs	LSM-11123;	;formula	C28H34F3N3O6
chebi:111213				6-[(phenylmethylthio)methyl]imidazo[2,1-b]thiazole		260.380	C13H12N2S2	InChI=1S/C13H12N2S2/c1-2-4-11(5-3-1)9-16-10-12-8-15-6-7-17-13(15)14-12/h1-8H,9-10H2	C1=CC=C(C=C1)CSCC2=CN3C=CSC3=N2	GVBXFVDONRZCQG-UHFFFAOYSA-N				lincs	LSM-22669;	;formula	C13H12N2S2
chebi:81905				3A-Deolivosylpremithramycin B		962.98260	CO[C@H]1[C@@H]2Cc3cc4cc(O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)c(C)c(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1O	UAMBJRMXUKZHCK-PRUFDSPOSA-N	InChI=1S/C47H62O21/c1-16-26(65-29-12-25(49)37(51)18(3)61-29)11-23-9-22-10-24-42(60-8)41(55)33(17(2)48)44(57)47(24,45(58)35(22)40(54)34(23)36(16)50)68-31-14-28(39(53)20(5)63-31)66-30-13-27(38(52)19(4)62-30)67-32-15-46(7,59)43(56)21(6)64-32/h9,11,18-21,24-25,27-32,37-39,42-43,49-56,59H,10,12-15H2,1-8H3/t18-,19-,20-,21-,24+,25-,27-,28-,29+,30+,31+,32+,37-,38+,39-,42+,43-,46+,47-/m1/s1	C47H62O21				kegg	C18710;	;formula	C47H62O21
chebi:108459				N-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-sulfanylidenemethyl]-2-furancarboxamide		COC1=CC2=C(C=C1)N=C(S2)NC(=S)NC(=O)C3=CC=CO3	WGGVSKKNPVAZHO-UHFFFAOYSA-N	C14H11N3O3S2	InChI=1S/C14H11N3O3S2/c1-19-8-4-5-9-11(7-8)22-14(15-9)17-13(21)16-12(18)10-3-2-6-20-10/h2-7H,1H3,(H2,15,16,17,18,21)	333.388				lincs	LSM-19835;	;formula	C14H11N3O3S2
chebi:76529				glycerophosphoglycerophosphoglycerol(2-)		OC(COP([O-])(=O)OC[C@@H](CO[*])O[*])COP([O-])(=O)OC[C@@H](CO[*])O[*]	Glycerophosphoglycerophosphoglycerol	C9H16O13P2R4		chebi:62643		formula	C9H16O13P2R4
chebi:71189				iminodiacetonitrile		1,1'-Imidodiacetonitrile	2,2'-iminodiacetonitrile	iminodiacetonitrile	N#CCNCC#N	2,2'-Iminobisacetonitrile	95.10260	BSRDNMMLQYNQQD-UHFFFAOYSA-N	bis(cyanomethyl)amine	InChI=1S/C4H5N3/c5-1-3-7-4-2-6/h7H,3-4H2	C4H5N3	2-[(cyanomethyl)amino]acetonitrile		chebi:51308	chebi:80291		cas	628-87-5;	;patent	CN101591267	EP1012135	CN101627005;	;reaxys	773803;	;formula	C4H5N3;	;pmid	21567989	22441427
chebi:94147				4-amino-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]thio]-5-pyrimidinecarboxylic acid ethyl ester		YKACCODCGDGSIL-UHFFFAOYSA-N	CCOC(=O)C1=CN=C(N=C1N)SCC(=O)N2CCC3=CC=CC=C32	InChI=1S/C17H18N4O3S/c1-2-24-16(23)12-9-19-17(20-15(12)18)25-10-14(22)21-8-7-11-5-3-4-6-13(11)21/h3-6,9H,2,7-8,10H2,1H3,(H2,18,19,20)	C17H18N4O3S	358.417				lincs	LSM-4761;	;formula	C17H18N4O3S
chebi:37791				nonaoxidotritungsten		[W3O6(mu-O)3]	695.51000	(WO3)3	O9W3	cyclo-tri-mu-oxido-tris(dioxidotungsten)	InChI=1S/9O.3W	hexaoxidotri-mu-oxido-triangulo-tritungsten	[W3O9]	tritungsten nonaoxide	tungsten oxide	QGLKJKCYBOYXKC-UHFFFAOYSA-N	W3O9	O=[W]1(=O)O[W](=O)(=O)O[W](=O)(=O)O1				cas	12165-37-6;	;gmelin	534255;	;formula	O9W3
chebi:97951				methyl (2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-1-(2-pyridin-3-ylacetyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate		C25H27N3O5	MVZYZZDTAGMQFB-PJIZGREPSA-N	InChI=1S/C25H27N3O5/c1-33-25(32)23-19(14-29)18-13-27-20(9-8-17(24(27)31)16-6-2-3-7-16)22(18)28(23)21(30)11-15-5-4-10-26-12-15/h4-6,8-10,12,18-19,22-23,29H,2-3,7,11,13-14H2,1H3/t18-,19-,22+,23-/m1/s1	COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CCCC4)[C@H]2N1C(=O)CC5=CN=CC=C5)CO	449.500		chebi:51569		lincs	LSM-9330;	;formula	C25H27N3O5
chebi:121932				9-hydroxy-N'-[(6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-9-fluorenecarbohydrazide		C1=CC=C2C(=C1)C3=CC=CC=C3C2(C(=O)NNC=C4C=CC=CC4=O)O	InChI=1S/C21H16N2O3/c24-19-12-6-1-7-14(19)13-22-23-20(25)21(26)17-10-4-2-8-15(17)16-9-3-5-11-18(16)21/h1-13,22,26H,(H,23,25)	C21H16N2O3	IFUKMVBYHAIGPS-UHFFFAOYSA-N	344.364				lincs	LSM-33375;	;formula	C21H16N2O3
chebi:59543				coenzyme F420-1(3-)		1-deoxy-5-O-({[(2S)-1-{[(1S)-1,3-dicarboxylatopropyl]amino}-1-oxopropan-2-yl]oxy}phosphinato)-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol	C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O	InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,29-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H,27,36,39)/p-3/t10-,14-,16-,17+,19-/m0/s1	641.45480	WVEYWCGUSMKKMF-LADHFWMSSA-K	F420-1(3-)	C24H26N4O15P		chebi:28965		pmid	18252724	11888293;	;formula	C24H26N4O15P
chebi:92160				[4-(2,5-diphenyl-7-pyrazolo[1,5-a]pyrimidinyl)-1-piperazinyl]-(3-furanyl)methanone		InChI=1S/C27H23N5O2/c33-27(22-11-16-34-19-22)31-14-12-30(13-15-31)26-18-23(20-7-3-1-4-8-20)28-25-17-24(29-32(25)26)21-9-5-2-6-10-21/h1-11,16-19H,12-15H2	LXXDDDFWVCVQAU-UHFFFAOYSA-N	C27H23N5O2	449.505	C1CN(CCN1C2=CC(=NC3=CC(=NN32)C4=CC=CC=C4)C5=CC=CC=C5)C(=O)C6=COC=C6				lincs	LSM-2184;	;formula	C27H23N5O2
chebi:81962				Fosamine		153.07370	CCOP(O)(=O)C(N)=O	InChI=1S/C3H8NO4P/c1-2-8-9(6,7)3(4)5/h2H2,1H3,(H2,4,5)(H,6,7)	C3H8NO4P	UCHDFLNGIZUADY-UHFFFAOYSA-N				cas	59682-52-9;	;kegg	C18789;	;formula	C3H8NO4P
chebi:2735				Anisodamine		6-Hydroxyhyoscyamine	305.369	Anisodamine	CN1C2C[C@H](O)C1C[C@H](C2)OC(=O)[C@@H](CO)c1ccccc1	InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12?,13-,14-,15?,16-/m0/s1	C17H23NO4	WTQYWNWRJNXDEG-ABSNHQIMSA-N		chebi:25384		cas	55869-99-3;	;kegg	C10842;	;knapsack	C00002274;	;formula	C17H23NO4
chebi:69522				2-methoxy-1,4-naphthoquinone		2-methoxynaphthalene-1,4-dione	OBGBGHKYJAOXRR-UHFFFAOYSA-N	188.17940	C11H8O3	InChI=1S/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3	2-Methoxy-p-naphthoquinone	COC1=CC(=O)c2ccccc2C1=O		chebi:132142	chebi:47985		cas	2348-82-5;	;reaxys	2046314;	;formula	C11H8O3;	;pmid	21973054
chebi:62493				beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		N-[((2S,3R,4E))-1-{[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	(Gal)5 (Glc)1 (GlcNAc)3 (Cer)1	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	C79H135N4O48R	1908.91520		chebi:36643		kegg	G02772;	;pmid	429966;	;formula	C79H135N4O48R
chebi:115289				2-chloro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C23H30ClN3O5S	InChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-20-11-17(26-33(29,30)22-8-6-5-7-19(22)24)9-10-18(20)23(28)27(3)13-21(15)31-4/h5-11,15-16,21,25-26H,12-14H2,1-4H3/t15-,16-,21+/m0/s1	HHYKIZYLLRVKIM-CKJXQJPGSA-N	496.021	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-26746;	;formula	C23H30ClN3O5S
chebi:82428				CI Pigment Red 3		InChI=1S/C17H13N3O3/c1-11-6-8-14(15(10-11)20(22)23)18-19-17-13-5-3-2-4-12(13)7-9-16(17)21/h2-10,21H,1H3/b19-18+	C.I. Pigment Red 3	ZLFVRXUOSPRRKQ-VHEBQXMUSA-N	Cc1ccc(\\N=N\\c2c(O)ccc3ccccc23)c(c1)[N+]([O-])=O	C17H13N3O3	307.30340				cas	2425-85-6;	;kegg	C19373;	;formula	C17H13N3O3
chebi:103628				4-(dimethylamino)-N-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	C32H55N5O6	InChI=1S/C32H55N5O6/c1-22(2)33-32(41)34-26-14-15-28-27(18-26)31(40)37(24(4)21-38)19-23(3)29(42-17-10-9-12-25(5)43-28)20-36(8)30(39)13-11-16-35(6)7/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H2,33,34,41)/t23-,24-,25-,29+/m1/s1	605.810	AIBBTECRVWULHH-IKOOFXLXSA-N		chebi:24995		lincs	LSM-14972;	;formula	C32H55N5O6
chebi:77954				2-(2-amino-3-methoxyphenyl)chromen-4-one		PD 98059	PD 98,059	COc1cccc(c1N)-c1cc(=O)c2ccccc2o1	InChI=1S/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3	2'-amino-3'-methoxyflavone	2-(2-amino-3-methoxyphenyl)-4H-chromen-4-one	267.27930	2-(2-Amino-3-methoxyphenyl)-4H-1-benzopyran-4-one	QFWCYNPOPKQOKV-UHFFFAOYSA-N	C16H13NO3		chebi:25401		cas	167869-21-8;	;lincs	LSM-3394;	;pmid	24601228;	;formula	C16H13NO3;	;reaxys	8148190
chebi:25998				3-phenyllactic acid		2-hydroxy-3-phenylpropanoic acid	InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)	2-hydroxy-3-phenylpropionic acid	OC(Cc1ccccc1)C(O)=O	DL-3-phenyllactic acid	DL-beta-phenyllactic acid	beta-phenyllactic acid	C9H10O3	VOXXWSYKYCBWHO-UHFFFAOYSA-N	166.17390		chebi:49302		hmdb	HMDB00779;	;formula	C9H10O3;	;cas	828-01-3;	;metacyc	CPD-7999;	;reaxys	2209791;	;pmid	22770225
chebi:69451				5''-methoxyhydnocarpin-D		C26H22O10	XBXVVTMNRUIPIX-ZEQKJWHPSA-N	InChI=1S/C26H22O10/c1-32-21-6-13(7-22(33-2)25(21)31)26-23(11-27)34-17-4-3-12(5-19(17)36-26)18-10-16(30)24-15(29)8-14(28)9-20(24)35-18/h3-10,23,26-29,31H,11H2,1-2H3/t23-,26-/m1/s1	494.44690	COc1cc(cc(OC)c1O)[C@H]1Oc2cc(ccc2O[C@@H]1CO)-c1cc(=O)c2c(O)cc(O)cc2o1		chebi:51681		kegg	C11162;	;pmid	21875046;	;formula	C26H22O10;	;reaxys	21878434
chebi:101173				LSM-12542		ZFBXTHNADMEDJT-LBTBCDHLSA-N	C19H19F2N3O3	InChI=1S/C19H19F2N3O3/c20-11-4-10(5-12(21)6-11)7-22-19(27)17-13(9-25)14-8-24-15(18(17)23-14)2-1-3-16(24)26/h1-6,13-14,17-18,23,25H,7-9H2,(H,22,27)/t13-,14-,17+,18+/m0/s1	C1[C@H]2[C@@H]([C@H]([C@H](N2)C3=CC=CC(=O)N31)C(=O)NCC4=CC(=CC(=C4)F)F)CO	375.370				lincs	LSM-12542;	;formula	C19H19F2N3O3
chebi:3248				Butyrylmallotochromene		CCCC(=O)c1c(O)c(Cc2c(O)c(C(C)=O)c(O)c(C)c2OC)c(O)c2C=CC(C)(C)Oc12	InChI=1S/C26H30O8/c1-7-8-17(28)19-22(31)15(21(30)14-9-10-26(4,5)34-25(14)19)11-16-23(32)18(13(3)27)20(29)12(2)24(16)33-6/h9-10,29-32H,7-8,11H2,1-6H3	KQDGTUWOPKXJII-UHFFFAOYSA-N	470.513	C26H30O8	Butyrylmallotochromene				cas	116979-51-2;	;kegg	C08997;	;knapsack	C00002418;	;formula	C26H30O8
chebi:29748		chebi:23225	chebi:13993		chorismate(2-)		WTFXTQVDAKGDEY-HTQZYQBOSA-L	InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1	(3R,4R)-3-[(1-carboxylatoethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylate	O[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O	chorismate	C10H8O6	224.16692		chebi:28965		beilstein	6278304;	;formula	C10H8O6
chebi:83906				(S)-diniconazole		FBOUIAKEJMZPQG-YGLIYXGISA-N	(1E,3S)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol	CC(C)(C)[C@H](O)C(=C/c1ccc(Cl)cc1Cl)\\n1cncn1	326.22100	C15H17Cl2N3O	InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+/t14-/m1/s1	Diniconazole (+)-form		chebi:83909		cas	83657-19-6;	;reaxys	9634907;	;formula	C15H17Cl2N3O
chebi:29011		chebi:10477	chebi:23296		cis-4-(1-hydroxy-2-naphthyl)-2-oxobut-3-enoic acid		C14H10O4	cis-4-(1'-Hydroxynaphth-2'-yl)-2-oxobut-3-enoate	cis-4-(1'-hydroxynaphth-2'-yl)-2-oxobut-3-enoate		chebi:35910		um-bbd_compid	c0436;	;kegg	C11426;	;formula	C14H10O4
chebi:30746		chebi:3029	chebi:22722	chebi:41051		benzoic acid		122.12130	Phenylcarboxylic acid	Benzenemethanoic acid	Dracylic acid	acide benzoique	OC(=O)c1ccccc1	Benzenecarboxylic acid	WPYMKLBDIGXBTP-UHFFFAOYSA-N	InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)	Benzeneformic acid	Phenylformic acid	E210	C7H6O2	benzoic acid	BENZOIC ACID	Benzoic acid	Benzoesaeure	Aromatic carboxylic acid		chebi:22723		wikipedia	Benzoic_Acid;	;lincs	LSM-37118;	;kegg	C00180	C00539	D00038;	;formula	C7H6O2;	;beilstein	636131;	;metacyc	BENZOATE;	;ymdb	YMDB02301;	;pmid	18314336	16728954	17439666;	;cas	65-85-0;	;pdbechem	BEZ;	;hmdb	HMDB01870;	;knapsack	C00000207;	;gmelin	2946;	;drugbank	DB03793;	;reaxys	636131
chebi:75609				1-alpha-linolenoyl-2-oleoylglycerol		1(3)-alpha-linolenoyl-2-oleoylglycerol	3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	616.95420	CCCCCCCC\\C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC	LYYSCXLWEIVEFO-MURDYDGNSA-N	1-(9Z,12Z,15Z-octadecatrienoyl)-2-(9Z-octadecenoyl)-glycerol	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,37,40H,3-4,6,8-10,12,14-16,21-36H2,1-2H3/b7-5-,13-11-,19-17-,20-18-	C39H68O5		chebi:49172		formula	C39H68O5
chebi:106997				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h6-8,12-15,17,21-23,28,34H,9-11,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23-,28-/m0/s1	589.746	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C	C30H43N3O7S	XHZKQAVNDGMQPU-KYALDGGBSA-N		chebi:24995		lincs	LSM-18351;	;formula	C30H43N3O7S
chebi:62944				sialic acid anion		sialic acid anions		chebi:29067	chebi:63551		formula	
chebi:60128				ammonium hexachlororhodate(III)		[NH4+].[NH4+].[NH4+].Cl[Rh-3](Cl)(Cl)(Cl)(Cl)Cl	369.73900	Ammonium hexachlororhodate(III)	Triammonium hexachlororhodate(3-)	ammonium hexachloridorhodate(III)	Triammonium hexachlororhodate	InChI=1S/6ClH.3H3N.Rh/h6*1H;3*1H3;/q;;;;;;;;;+3/p-3	OJNYBYILSUWBHM-UHFFFAOYSA-K	Cl6H12N3Rh	ammonium hexachloridorhodate(3-)				cas	15336-18-2;	;gmelin	65334;	;formula	Cl6H12N3Rh;	;pmid	3122607
chebi:108438				2-methoxy-6-[(4-morpholinylamino)methylidene]-1-cyclohexa-2,4-dienone		InChI=1S/C12H16N2O3/c1-16-11-4-2-3-10(12(11)15)9-13-14-5-7-17-8-6-14/h2-4,9,13H,5-8H2,1H3	C12H16N2O3	COC1=CC=CC(=CNN2CCOCC2)C1=O	JSISAJPIJBFDBD-UHFFFAOYSA-N	236.268				lincs	LSM-19814;	;formula	C12H16N2O3
chebi:59323				alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap		C52H88N2O34	DQBUFOBAJUADCX-MPSBIIHJSA-N	C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O	1285.24810	Rhaalpha1-3GlcNAcbeta1-2Rhaalpha1-2Rhaalpha1-3Rhaalpha1-3GlcNAcbeta1-2Rhaalpha1-2Rhaalpha	alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranose	InChI=1S/C52H88N2O34/c1-11-24(59)32(67)41(45(73)74-11)85-51-42(33(68)25(60)14(4)79-51)86-46-21(53-18(8)56)38(28(63)16(6)75-46)82-49-37(72)40(29(64)17(7)77-49)84-50-44(35(70)27(62)13(3)78-50)88-52-43(34(69)26(61)15(5)80-52)87-47-22(54-19(9)57)39(30(65)20(10-55)81-47)83-48-36(71)31(66)23(58)12(2)76-48/h11-17,20-52,55,58-73H,10H2,1-9H3,(H,53,56)(H,54,57)/t11-,12-,13-,14-,15-,16-,17-,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-/m0/s1	alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha-(1->2)-alpha-L-Rha	alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnose	6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose				pmid	2438343;	;formula	C52H88N2O34
chebi:77587				(2S)-2-acetamido-4-aminobutanoic acid zwitterion		(2S)-2-acetamido-4-ammoniobutanoate	InChI=1S/C6H12N2O3/c1-4(9)8-5(2-3-7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1	Nalpha-acetyl-L-2,4-diaminobutanoic acid zwitterion	(S)-2-acetamido-4-aminobutanoic acid zwitterion	(2S)-2-acetamido-4-aminobutyric acid zwitterion	SUUKRBBXVBJLSS-YFKPBYRVSA-N	CC(=O)N[C@@H](CC[NH3+])C([O-])=O	C6H12N2O3	(2S)-2-acetamido-4-azaniumylbutanoate	N(2)-acetyl-L-2,4-diaminobutanoate	160.17110				formula	C6H12N2O3
chebi:91764				1-(2-fluoro-3,4-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol		YRAGSLSFEOICOW-UHFFFAOYSA-N	InChI=1S/C13H20FNO3/c1-8(2)15-7-10(16)9-5-6-11(17-3)13(18-4)12(9)14/h5-6,8,10,15-16H,7H2,1-4H3	C13H20FNO3	257.302	CC(C)NCC(C1=C(C(=C(C=C1)OC)OC)F)O		chebi:51681		lincs	LSM-1648;	;formula	C13H20FNO3
chebi:98854				3-[4-[(2S,3R,4S)-2-cyano-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-azetidinyl]phenyl]-N,N-dimethylbenzamide		C24H25N3O3	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)C(=O)C4CC4)CO	NDTMOTIIGWPVNE-YPAWHYETSA-N	InChI=1S/C24H25N3O3/c1-26(2)23(29)19-5-3-4-18(12-19)15-6-8-16(9-7-15)22-20(13-25)27(21(22)14-28)24(30)17-10-11-17/h3-9,12,17,20-22,28H,10-11,14H2,1-2H3/t20-,21-,22-/m1/s1	403.475				lincs	LSM-10233;	;formula	C24H25N3O3
chebi:102341				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		532.608	CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)NCC4=CC5=C(C=C4)OCO5)O	InChI=1S/C26H32N2O8S/c1-17-2-6-21(7-3-17)37(31,32)28-13-19(29)14-33-15-25-22(28)8-5-20(36-25)11-26(30)27-12-18-4-9-23-24(10-18)35-16-34-23/h2-4,6-7,9-10,19-20,22,25,29H,5,8,11-16H2,1H3,(H,27,30)/t19-,20+,22+,25-/m0/s1	C26H32N2O8S	HNAQDDNENYJUKU-SJHHWCTQSA-N		chebi:35358		lincs	LSM-13693;	;formula	C26H32N2O8S
chebi:88306				4-nitrophenols		p-nitrophenols		chebi:39362		
chebi:97541				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1,3-thiazol-2-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=NC=CS3	496.646	C22H32N4O5S2	InChI=1S/C22H32N4O5S2/c1-15-11-26(13-21-23-8-9-32-21)16(2)14-31-19-10-17(24-33(5,28)29)6-7-18(19)22(27)25(3)12-20(15)30-4/h6-10,15-16,20,24H,11-14H2,1-5H3/t15-,16-,20-/m1/s1	ILRMXYQNFGXKSX-JXXFODFXSA-N		chebi:24995		lincs	LSM-8920;	;formula	C22H32N4O5S2
chebi:101343				N-[(2R,4aR,12aS)-2-[2-[(1,3-dimethyl-4-pyrazolyl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide		C28H30FN5O5	InChI=1S/C28H30FN5O5/c1-16-22(14-33(2)32-16)31-26(35)13-20-8-9-23-25(39-20)15-38-24-10-7-19(12-21(24)28(37)34(23)3)30-27(36)17-5-4-6-18(29)11-17/h4-7,10-12,14,20,23,25H,8-9,13,15H2,1-3H3,(H,30,36)(H,31,35)/t20-,23-,25-/m1/s1	LLFGMIFPADLUOD-QFZRFWILSA-N	535.568	CC1=NN(C=C1NC(=O)C[C@H]2CC[C@@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=CC(=CC=C5)F)C(=O)N3C)C				lincs	LSM-12708;	;formula	C28H30FN5O5
chebi:30031		chebi:26803	chebi:15125	chebi:22941		succinate(2-)		C4H4O4	(-)OOC-CH2-CH2-COO(-)	[O-]C(=O)CCC([O-])=O	KDYFGRWQOYBRFD-UHFFFAOYSA-L	InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2	butanedioic acid, ion(2-)	butanedioate	succinate	116.07216		chebi:26806	chebi:28965	chebi:61336		cas	56-14-4;	;gmelin	240255;	;formula	C4H4O4;	;um-bbd_compid	c0312;	;beilstein	1863859;	;metacyc	SUC;	;reaxys	1863859;	;pmid	17190852
chebi:67766				(R)-7-Hydroxy-3-((S)-1-hydroxyethyl)-5-methoxy-3,4-dimethylisobenzofuran-1(3H)-one		InChI=1S/C13H16O5/c1-6-9(17-4)5-8(15)10-11(6)13(3,7(2)14)18-12(10)16/h5,7,14-15H,1-4H3/t7-,13-/m0/s1	C13H16O5	252.26310	YKQYIQHWWYVPHK-CPFSXVBKSA-N	COc1cc(O)c2C(=O)O[C@@](C)([C@H](C)O)c2c1C				pmid	21265556;	;formula	C13H16O5
chebi:32182				Tandospirone citrate		Tandospirone citrate	C21H29N5O2.C6H8O7	Tandospirone	SM 3997	Sediel (TN)				cas	112457-95-1;	;kegg	D01992;	;formula	C21H29N5O2.C6H8O7
chebi:68704				5'-hydroxyasperentin		IEOXNDOOKTVJRQ-DRBGTSAUSA-N	C16H20O6	308.32640	InChI=1S/C16H20O6/c1-8-13(18)3-2-11(21-8)7-12-5-9-4-10(17)6-14(19)15(9)16(20)22-12/h4,6,8,11-13,17-19H,2-3,5,7H2,1H3/t8-,11+,12?,13?/m0/s1	6,8-dihydroxy-3-{[(2R,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]methyl}-3,4-dihydro-1H-isochromen-1-one	C[C@@H]1O[C@@H](CC2Cc3cc(O)cc(O)c3C(=O)O2)CCC1O		chebi:38758		pmid	17125234;	;formula	C16H20O6;	;reaxys	15811808
chebi:108449				4-[(5-bromo-3-indolylidene)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione		InChI=1S/C13H12BrN5S/c1-2-12-17-18-13(20)19(12)16-7-8-6-15-11-4-3-9(14)5-10(8)11/h3-7,16H,2H2,1H3,(H,18,20)	OUFXSBSKHSOWKW-UHFFFAOYSA-N	CCC1=NNC(=S)N1NC=C2C=NC3=C2C=C(C=C3)Br	C13H12BrN5S	350.238				lincs	LSM-19825;	;formula	C13H12BrN5S
chebi:55539				glycinexylidide hydrochloride		GX-HCl	Cl.Cc1cccc(C)c1NC(=O)CN	N-(2,6-dimethylphenyl)glycinamide hydrochloride	C10H15ClN2O	214.69200	InChI=1S/C10H14N2O.ClH/c1-7-4-3-5-8(2)10(7)12-9(13)6-11;/h3-5H,6,11H2,1-2H3,(H,12,13);1H	HPVGPNNVMZBKIB-UHFFFAOYSA-N	glycinexylidide HCl				beilstein	5159019;	;reaxys	5159019;	;formula	C10H15ClN2O;	;pmid	9989796
chebi:85277				N-arachidonoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-)		N-[(5Z,8Z,11Z,14Z)-icosatetraenoyl]-1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine(1-)	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	WDNUSSOPDWPIPF-ANDZTLMQSA-M	1029.47790	(2R)-2,3-bis{[(9Z)-octadec-9-enoyl]oxy}propyl 2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino}ethyl phosphate	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(N-(5Z,8Z,11Z,14Z-eicosatetraenoyl))-ethanolamine	C61H107NO9P	InChI=1S/C61H108NO9P/c1-4-7-10-13-16-19-22-25-28-29-32-33-36-39-42-45-48-51-59(63)62-54-55-69-72(66,67)70-57-58(71-61(65)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)56-68-60(64)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h16,19,25-28,30-33,39,42,58H,4-15,17-18,20-24,29,34-38,40-41,43-57H2,1-3H3,(H,62,63)(H,66,67)/p-1/b19-16-,28-25-,30-26-,31-27-,33-32-,42-39-/t58-/m1/s1		chebi:62537		pmid	19000777;	;formula	C61H107NO9P
chebi:37727				alpha-L-fructofuranose		180.15588	alpha-L-fructofuranose	C6H12O6	InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1	RFSUNEUAIZKAJO-UNTFVMJOSA-N	OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@H]1O		chebi:37725		formula	C6H12O6
chebi:99381				N-[(2S,3S,6S)-6-[2-(4-cyclohexyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide		ASLPZONUTGKWLH-IRFCIJBXSA-N	435.561	C22H37N5O4	InChI=1S/C22H37N5O4/c28-16-21-19(23-22(29)15-26-10-12-30-13-11-26)7-6-18(31-21)8-9-27-14-20(24-25-27)17-4-2-1-3-5-17/h14,17-19,21,28H,1-13,15-16H2,(H,23,29)/t18-,19-,21+/m0/s1	C1CCC(CC1)C2=CN(N=N2)CC[C@@H]3CC[C@@H]([C@H](O3)CO)NC(=O)CN4CCOCC4		chebi:22475		lincs	LSM-10760;	;formula	C22H37N5O4
chebi:79621				1,2,3,4-Tetrahydro-4-oxo-1-naphthoic acid		190.19530	C11H10O3	InChI=1S/C11H10O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-4,9H,5-6H2,(H,13,14)	KTWAOLHYZNAOLN-UHFFFAOYSA-N	OC(=O)C1CCC(=O)c2ccccc12		chebi:25483		kegg	C15102;	;formula	C11H10O3
chebi:76572				chartaceone A		458.50240	SBOVSSLXUHHHLZ-CCEZHUSRSA-N	InChI=1S/C28H26O6/c29-21-17-24-27(22(30)16-23(34-24)19-10-5-2-6-11-19)28(33)26(21)20(12-7-13-25(31)32)15-14-18-8-3-1-4-9-18/h1-6,8-11,14-15,17,20,23,29,33H,7,12-13,16H2,(H,31,32)/b15-14+	OC(=O)CCCC(\\C=C\\c1ccccc1)c1c(O)cc2OC(CC(=O)c2c1O)c1ccccc1	C28H26O6		chebi:38749	chebi:25384		formula	C28H26O6
chebi:73325				1-(alk-1-enyl)-sn-glycero-3-phosphate(2-)		O[C@H](COC=C[*])COP([O-])([O-])=O	C5H8O6PR	1-O-(alk-1-enyl)-sn-glycero-3-phosphate		chebi:77609		formula	C5H8O6PR
chebi:115467				N-(1-ethyl-5-benzimidazolyl)-4-methylbenzenesulfonamide		BWRLFAVXHFYLJO-UHFFFAOYSA-N	C16H17N3O2S	CCN1C=NC2=C1C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C	InChI=1S/C16H17N3O2S/c1-3-19-11-17-15-10-13(6-9-16(15)19)18-22(20,21)14-7-4-12(2)5-8-14/h4-11,18H,3H2,1-2H3	315.392		chebi:35358		lincs	LSM-26924;	;formula	C16H17N3O2S
chebi:85828				triacylglycerol 49:3		TAG 49:3	C52H94O6	[*]C(=O)OCC(COC([*])=O)OC([*])=O	815.29916	TG(49:3)		chebi:17855		formula	C52H94O6
chebi:116953				3-bromo-5-[[4-[hydroxy(diphenyl)methyl]-1-piperidinyl]-oxomethyl]-2-pyranone		TYWGSOVENKEVHU-UHFFFAOYSA-N	InChI=1S/C24H22BrNO4/c25-21-15-17(16-30-23(21)28)22(27)26-13-11-20(12-14-26)24(29,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,15-16,20,29H,11-14H2	C24H22BrNO4	468.340	C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)C4=COC(=O)C(=C4)Br				lincs	LSM-28402;	;formula	C24H22BrNO4
chebi:30096				diazene		30.02936	N=N	InChI=1S/H2N2/c1-2/h1-2H	H2N2	HN=NH	RAABOESOVLLHRU-UHFFFAOYSA-N	diazene	Diimide				cas	3618-05-1;	;kegg	C05360;	;formula	H2N2
chebi:16259		chebi:21558	chebi:7155	chebi:12464		N-acetyl-L-phenylalanine		N-Acetyl-L-phenylalanine	C11H13NO3	CC(=O)N[C@@H](Cc1ccccc1)C(O)=O	N-acetyl-L-phenylalanine	Acetyl-L-phenylalanine	207.22586	N-Acetylphenylalanine	Acetylphenylalanine	InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1	CBQJSKKFNMDLON-JTQLQIEISA-N	L-N-Acetylphenylalanine	(2S)-2-(acetylamino)-3-phenylpropanoic acid		chebi:21545	chebi:21626	chebi:77673		cas	2018-61-3;	;kegg	C03519;	;hmdb	HMDB00512;	;formula	C11H13NO3;	;beilstein	2213853;	;metacyc	CPD-439;	;pmid	22770225;	;reaxys	2213853
chebi:87437				methyl gamma-D-aspartate		SBRYFUVVWOMLLP-GSVOUGTGSA-N	(2R)-2-amino-4-methoxy-4-oxobutanoic acid	147.129	(R)-2-amino-4-methoxy-4-oxobutanoic acid	C5H9NO4	InChI=1S/C5H9NO4/c1-10-4(7)2-3(6)5(8)9/h3H,2,6H2,1H3,(H,8,9)/t3-/m1/s1	C(=O)(O)[C@@H](CC(OC)=O)N		chebi:36244		reaxys	4664206;	;formula	C5H9NO4
chebi:70052				Landomycin O		InChI=1S/C31H32O10/c1-13-9-16-7-8-18-27(25(16)19(32)10-13)30(37)17-5-4-6-22(26(17)29(18)36)40-23-12-21(34)31(15(3)39-23)41-24-11-20(33)28(35)14(2)38-24/h4-10,14-15,20-21,23-24,28,31-35H,11-12H2,1-3H3/t14-,15-,20-,21-,23+,24+,28-,31-/m1/s1	PALOVKKTEPSBNX-UXLRNTTNSA-N	[H][C@@]1(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O[C@H](C[C@H]1O)Oc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12	C31H32O10	1-Hydroxy-3-methyl-7,12-dioxo-7,12-dihydro-8-tetraphenyl 2,6-dideoxy-4-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranoside	564.57980				pmid	21188999;	;formula	C31H32O10
chebi:79374				ibho#22		519.62700	C[C@@H]1O[C@@H](OCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12	InChI=1S/C28H41NO8/c1-19-25(37-27(34)22-18-29-23-14-10-9-13-21(22)23)17-24(31)28(36-19)35-15-11-7-5-3-2-4-6-8-12-20(30)16-26(32)33/h9-10,13-14,18-20,24-25,28-31H,2-8,11-12,15-17H2,1H3,(H,32,33)/t19-,20+,24+,25+,28+/m0/s1	FUIIPNLIVZGYJM-RHENGWIESA-N	3R-hydroxy-13-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tridecanoic acid	C28H41NO8	(3R)-13-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxytridecanoic acid		chebi:79024	chebi:61355	chebi:25384		smid	ibho%2322;	;cas	1355683-45-2;	;pmid	22239548;	;formula	C28H41NO8;	;reaxys	22233520
chebi:129313				[(1R,2aS,8bS)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-4-ylmethanone		403.450	InChI=1S/C24H22FN3O2/c25-19-7-3-1-5-17(19)13-27-21-14-28(24(30)16-9-11-26-12-10-16)20-8-4-2-6-18(20)23(21)22(27)15-29/h1-12,21-23,29H,13-15H2/t21-,22+,23+/m1/s1	DIEPUCPGCIJAKU-VJBWXMMDSA-N	C1[C@@H]2[C@@H]([C@@H](N2CC3=CC=CC=C3F)CO)C4=CC=CC=C4N1C(=O)C5=CC=NC=C5	C24H22FN3O2				lincs	LSM-40864;	;formula	C24H22FN3O2
chebi:44086				9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-2-amine		347.22142	ZBZOSANSUPOJNF-JXOAFFINSA-N	InChI=1S/C10H14N5O7P/c11-10-12-1-4-8(14-10)15(3-13-4)9-7(17)6(16)5(22-9)2-21-23(18,19)20/h1,3,5-7,9,16-17H,2H2,(H2,11,12,14)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1	C10H14N5O7P	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H])n1c([H])nc2c([H])nc(nc12)N([H])[H]	9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-2-amine	9-BETA-D-RIBOFURANOSYL-9H-PURIN-2-AMINE		chebi:37021		pdbechem	MTU;	;formula	C10H14N5O7P
chebi:85108				trans-3-cis-5-octadienoyl-CoA(4-)		(3E,5Z)-octadienoyl-CoA	InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h5-8,16-18,22-24,28,39-40H,4,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b6-5-,8-7+/t18-,22-,23-,24+,28-/m1/s1	CC\\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C29H42N7O17P3S	XMHCCMXYCWOYHF-GRQFGQEHSA-J	885.66900		chebi:85110	chebi:90546		formula	C29H42N7O17P3S
chebi:34188				19-Norprogesterone		19-Norpregn-4-ene-3,20-dione	InChI=1S/C20H28O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h11,15-19H,3-10H2,1-2H3/t15-,16+,17+,18+,19-,20+/m0/s1	CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C	C20H28O2	NVUUMOOKVFONOM-GPBSYSOESA-N	300.436	19-Norprogesterone				cas	472-54-8;	;kegg	C14489;	;formula	C20H28O2
chebi:28360		chebi:22122	chebi:9829		UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-D-Ala		C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O	UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-6-carboxy-L-lysyl-D-alanine	C37H58N8O27P2	1122.869	InChI=1S/C38H60N8O27P2/c1-14(30(54)44-20(36(61)62)8-9-23(49)43-19(7-5-6-18(39)35(59)60)32(56)41-15(2)34(57)58)40-31(55)16(3)69-29-25(42-17(4)48)37(71-21(12-47)27(29)52)72-75(66,67)73-74(64,65)68-13-22-26(51)28(53)33(70-22)46-11-10-24(50)45-38(46)63/h10-11,14-16,18-22,25-29,33,37,47,51-53H,5-9,12-13,39H2,1-4H3,(H,40,55)(H,41,56)(H,42,48)(H,43,49)(H,44,54)(H,57,58)(H,59,60)(H,61,62)(H,64,65)(H,66,67)(H,45,50,63)/t14-,15+,16+,18+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,37+/m0/s1	UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-D-Ala	GTTWNLXGSDZECO-HOZNVNQUSA-N		chebi:35257		kegg	C04804;	;formula	C37H58N8O27P2
chebi:132139				(R)-demethyl-4-deoxygadusol(1-)		C7H9O5	173.144	InChI=1S/C7H10O5/c8-3-7(12)1-4(9)6(11)5(10)2-7/h8-9,11-12H,1-3H2/p-1/t7-/m1/s1	C1(C[C@](CC(=C1O)[O-])(CO)O)=O	OWHGXOODGNBQRG-SSDOTTSWSA-M	(R)-demethyl-4-deoxygadusol				pmid	25965179;	;formula	C7H9O5
chebi:81541				Oxychlordane		1,2,4,5,6,7,8,8-Octachloro-2,3-epoxy-3a,4,7,7a-tetrahydro-4,7-Methanoindan	1,2,4,5,6,7,8,8-Octachloro-2,3-epoxy-3a,4,7,7a-tetrahydro-exo,endo-4,7-Methanoindan	423.76200	Oxychlordan	ClC1C2C(C3OC13Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	InChI=1S/C10H4Cl8O/c11-3-1-2(6-9(3,16)19-6)8(15)5(13)4(12)7(1,14)10(8,17)18/h1-3,6H/t1?,2?,3?,6?,7-,8+,9?/m1/s1	C10H4Cl8O	VWGNQYSIWFHEQU-IBAUKUMTSA-N	Octachlor epoxide	1,5,6,8,9,10,11,11-octachloro-4-oxatetracyclo[6.2.1.0^{2,7}.0^{3,5}]undec-9-ene				cas	27304-13-8;	;kegg	C18146;	;hmdb	HMDB59571;	;pmid	16801591	4755836;	;formula	C10H4Cl8O
chebi:103636				N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		InChI=1S/C34H50N4O6/c1-23(2)35-34(42)36-28-15-16-30-29(19-28)33(41)38(25(4)22-39)20-24(3)31(43-17-11-10-12-26(5)44-30)21-37(6)32(40)18-27-13-8-7-9-14-27/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H2,35,36,42)/t24-,25+,26+,31+/m1/s1	610.785	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	IEZOTXDZAGKSTL-OLHJXYGRSA-N	C34H50N4O6		chebi:24995		lincs	LSM-14980;	;formula	C34H50N4O6
chebi:70328				guttiferone E		C38H50O6	QDKLRKZQSOQWJQ-AKAMJVKKSA-N	InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-40,42H,7,13,15,18,20-21H2,1-6,8-10H3/t27-,28+,37+,38-/m1/s1	Garcinol	CC(C)=CC[C@H](C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O)C(C)=C	602.80000				pmid	21028890;	;formula	C38H50O6
chebi:130886				N-(2-aminophenyl)-4-[[[(2S,3R)-9-[[anilino(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		AMEWTOKWBIKYEC-USUMGCFOSA-N	C38H44N6O5	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO	664.795	InChI=1S/C38H44N6O5/c1-25-21-44(26(2)24-45)36(46)20-29-19-31(41-38(48)40-30-9-5-4-6-10-30)17-18-34(29)49-35(25)23-43(3)22-27-13-15-28(16-14-27)37(47)42-33-12-8-7-11-32(33)39/h4-19,25-26,35,45H,20-24,39H2,1-3H3,(H,42,47)(H2,40,41,48)/t25-,26+,35-/m1/s1		chebi:22702		lincs	LSM-42435;	;formula	C38H44N6O5
chebi:92448				1-(3,4-dihydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone		COC1=CC=C(C=C1)C2=NN=C(N2CC=C)SCC(=O)C3=CC(=C(C=C3)O)O	C20H19N3O4S	397.449	KKUJUVOEUPSRQJ-UHFFFAOYSA-N	InChI=1S/C20H19N3O4S/c1-3-10-23-19(13-4-7-15(27-2)8-5-13)21-22-20(23)28-12-18(26)14-6-9-16(24)17(25)11-14/h3-9,11,24-25H,1,10,12H2,2H3		chebi:76224		lincs	LSM-2555;	;formula	C20H19N3O4S
chebi:109394				1-[[2-(2,4-dichlorophenoxy)-1-oxoethyl]amino]-3-(4-methoxyphenyl)thiourea		InChI=1S/C16H15Cl2N3O3S/c1-23-12-5-3-11(4-6-12)19-16(25)21-20-15(22)9-24-14-7-2-10(17)8-13(14)18/h2-8H,9H2,1H3,(H,20,22)(H2,19,21,25)	400.281	LNPBULPTWCKZSR-UHFFFAOYSA-N	C16H15Cl2N3O3S	COC1=CC=C(C=C1)NC(=S)NNC(=O)COC2=C(C=C(C=C2)Cl)Cl		chebi:51683		lincs	LSM-20792;	;formula	C16H15Cl2N3O3S
chebi:95305				1-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-fluorophenyl)urea		VLUBEHZZNKTZLC-RWYJCYHVSA-N	C30H33Cl2FN4O4	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	InChI=1S/C30H33Cl2FN4O4/c1-18-14-37(19(2)17-38)29(39)23-5-4-6-26(35-30(40)34-22-10-8-21(33)9-11-22)28(23)41-27(18)16-36(3)15-20-7-12-24(31)25(32)13-20/h4-13,18-19,27,38H,14-17H2,1-3H3,(H2,34,35,40)/t18-,19-,27+/m0/s1	603.513				lincs	LSM-6657;	;formula	C30H33Cl2FN4O4
chebi:118635				2-[(2R,3S,6S)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		CZGVFFSNBHAYON-WXHSDQCUSA-N	C15H18FNO6S	359.372	COC(=O)C[C@H]1C=C[C@@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2F	InChI=1S/C15H18FNO6S/c1-22-15(19)8-10-6-7-12(13(9-18)23-10)17-24(20,21)14-5-3-2-4-11(14)16/h2-7,10,12-13,17-18H,8-9H2,1H3/t10-,12+,13+/m1/s1		chebi:35358		lincs	LSM-30084;	;formula	C15H18FNO6S
chebi:46331		chebi:46329	chebi:27183		ubiquinone-5		CoQ5	ubiquinone 25	InChI=1S/C34H50O4/c1-24(2)14-10-15-25(3)16-11-17-26(4)18-12-19-27(5)20-13-21-28(6)22-23-30-29(7)31(35)33(37-8)34(38-9)32(30)36/h14,16,18,20,22H,10-13,15,17,19,21,23H2,1-9H3/b25-16+,26-18+,27-20+,28-22+	2,3-dimethoxy-5-methyl-6-pentaprenyl-1,4-benzoquinone	COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O	2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl]cyclohexa-2,5-diene-1,4-dione	ubiquinone 5	522.75840	coenzyme Q5	2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl]-1,4-benzoquinone	NYFAQDMDAFCWPU-UVCHAVPFSA-N	coenzyme q5	(all-E)-2,3-dimethoxy-5-methyl-6-(3,7,11,15,19-pentamethyl-2,6,10,14,18-eicosapentaenyl)-2,5-cyclohexadiene-1,4-dione	C34H50O4	2,3-DIMETHOXY-5-METHYL-6-(3,11,15,19-TETRAMETHYL-EICOSA-2,6,10,14,18-PENTAENYL)-[1,4]BENZOQUINONE		chebi:16389		cas	4370-61-0;	;beilstein	2315703;	;pdbechem	UQ5;	;pmid	5337718	2989007;	;formula	C34H50O4	522.75840
chebi:122814				2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxazolylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C24H34N4O6/c1-16-9-28(10-19-13-33-15-25-19)17(2)12-34-21-8-18(26-23(29)14-31-4)6-7-20(21)24(30)27(3)11-22(16)32-5/h6-8,13,15-17,22H,9-12,14H2,1-5H3,(H,26,29)/t16-,17-,22+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=COC=N3	474.551	XLCLXRHITHQMGS-YVHKJVDXSA-N	C24H34N4O6		chebi:24995		lincs	LSM-34257;	;formula	C24H34N4O6
chebi:79064				4,4'-diaponeurosporenoate		(2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate	4,4'-diaponeurosporenoate	C30H39O2	431.63000	CC(C)=CCC\\C(C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)C([O-])=O	NXJSQJIGCCIMAE-ORIYTCASSA-M	InChI=1S/C30H40O2/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29(7)30(31)32/h8-9,11-16,18-23H,10,17H2,1-7H3,(H,31,32)/p-1/b9-8+,18-11+,19-12+,22-13+,25-15+,26-16+,27-20+,28-21+,29-23+		chebi:35757		metacyc	CPD-9913;	;formula	C30H39O2;	;pmid	15933032
chebi:85833				triacylglycerol 50:8		819.2463	TAG(50:8)	C53H86O6	[*]C(=O)OCC(COC([*])=O)OC([*])=O	TG(50:8)		chebi:17855		formula	C53H86O6
chebi:106748				4-(dimethylamino)-N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C	LTGDTYHJVMKPBL-IILZIBOQSA-N	InChI=1S/C29H50N4O5/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-28(35)12-10-15-31(4)5)13-14-26(25)38-23(3)11-8-9-16-37-27(21)19-32(6)7/h13-14,17,21-23,27,34H,8-12,15-16,18-20H2,1-7H3,(H,30,35)/t21-,22+,23+,27+/m0/s1	C29H50N4O5	534.732		chebi:24995		lincs	LSM-18103;	;formula	C29H50N4O5
chebi:81357				(+/-)-Asarinol B		C10H14O3	SCGLOUANVXWSOO-OKTXDSFISA-N	CC1(C)[C@H]2[C@@H]3O[C@@H]3[C@](C)(O)C(=O)[C@@H]12	InChI=1S/C10H14O3/c1-9(2)4-5(9)7(11)10(3,12)8-6(4)13-8/h4-6,8,12H,1-3H3/t4-,5+,6+,8+,10-/m1/s1	182.21640				kegg	C17825;	;formula	C10H14O3
chebi:107584				N-(2-chlorophenyl)-2-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]thio]acetamide		C1=CC=C(C(=C1)NC(=O)CSC2=NN=C(O2)C3=NC=C(C=C3)C(F)(F)F)Cl	414.791	C16H10ClF3N4O2S	InChI=1S/C16H10ClF3N4O2S/c17-10-3-1-2-4-11(10)22-13(25)8-27-15-24-23-14(26-15)12-6-5-9(7-21-12)16(18,19)20/h1-7H,8H2,(H,22,25)	QJSVCFQZYKDNMU-UHFFFAOYSA-N		chebi:13248		lincs	LSM-18940;	;formula	C16H10ClF3N4O2S
chebi:48630				piperidinecarboxylate ester		piperidinecarboxylate esters		chebi:33308		formula	
chebi:94125				N-tert-butyl-4-[3-(trifluoromethyl)-2-pyridinyl]-1-piperazinecarboxamide		BQQXRPSVROFRFL-UHFFFAOYSA-N	330.349	CC(C)(C)NC(=O)N1CCN(CC1)C2=C(C=CC=N2)C(F)(F)F	InChI=1S/C15H21F3N4O/c1-14(2,3)20-13(23)22-9-7-21(8-10-22)12-11(15(16,17)18)5-4-6-19-12/h4-6H,7-10H2,1-3H3,(H,20,23)	C15H21F3N4O				lincs	LSM-4735;	;formula	C15H21F3N4O
chebi:68031				ent-Eusynstyelamide B, (rel)-		InChI=1S/C32H40Br2N10O4/c33-19-5-7-21-18(16-42-24(21)13-19)15-31(47)26(23-17-43-25-14-20(34)6-8-22(23)25)32(48,27(45)39-9-1-2-10-40-29(35)36)44(28(31)46)12-4-3-11-41-30(37)38/h5-8,13-14,16-17,26,42-43,47-48H,1-4,9-12,15H2,(H,39,45)(H4,35,36,40)(H4,37,38,41)/t26-,31+,32+/m1/s1	C32H40Br2N10O4	788.53300	NC(=N)NCCCCNC(=O)[C@@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCNC(N)=N	AFCHPUCHYPXZGZ-GWTOPCPNSA-N		chebi:22475		pmid	21370896;	;formula	C32H40Br2N10O4
chebi:8880				Robustadial A		386.482	CC(C)C[C@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)Oc2c(C=O)c(O)c(C=O)c(O)c12	C23H30O5	SULUCYRQUAHFJK-MJDLOBTFSA-N	InChI=1S/C23H30O5/c1-12(2)7-13-9-23(6-5-14-8-17(23)22(14,3)4)28-21-16(11-25)19(26)15(10-24)20(27)18(13)21/h10-14,17,26-27H,5-9H2,1-4H3/t13-,14-,17+,23+/m0/s1	Robustadial A				cas	8813-99-8	88130-99-8;	;kegg	C09966;	;knapsack	C00003015;	;formula	C23H30O5
chebi:112545				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OCC(C)C)[C@@H](C)CO	C21H37N5O5	MNAJUJYQFCFYAB-ZIFCJYIRSA-N	439.550	InChI=1S/C21H37N5O5/c1-15(2)13-31-21(29)24(5)11-19-16(3)10-25(17(4)12-27)20(28)7-6-8-26-18(14-30-19)9-22-23-26/h9,15-17,19,27H,6-8,10-14H2,1-5H3/t16-,17+,19-/m1/s1		chebi:24995		lincs	LSM-23955;	;formula	C21H37N5O5
chebi:116579				2-(3-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole		C16H11F3N2O2	UGTWMVRVWPEERZ-UHFFFAOYSA-N	320.267	COC1=CC=CC(=C1)C2=NN=C(O2)C3=CC=C(C=C3)C(F)(F)F	InChI=1S/C16H11F3N2O2/c1-22-13-4-2-3-11(9-13)15-21-20-14(23-15)10-5-7-12(8-6-10)16(17,18)19/h2-9H,1H3				lincs	LSM-28034;	;formula	C16H11F3N2O2
chebi:82399				Benzo[b]chrysene		278.34660	c1ccc2cc3c(ccc4c5ccccc5ccc34)cc2c1	YYGRIGYJXSQDQB-UHFFFAOYSA-N	C22H14	1,2:6,7-Dibenzophenanthrene	InChI=1S/C22H14/c1-2-7-17-14-22-18(13-16(17)6-1)10-12-20-19-8-4-3-5-15(19)9-11-21(20)22/h1-14H				cas	214-17-5;	;kegg	C19339;	;formula	C22H14
chebi:116875				N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-oxolanecarboxamide		C1CC(OC1)C(=O)NC2=NN=C(S2)COC3=CC=C(C=C3)Cl	ONXNENGRKIRMCB-UHFFFAOYSA-N	339.799	InChI=1S/C14H14ClN3O3S/c15-9-3-5-10(6-4-9)21-8-12-17-18-14(22-12)16-13(19)11-2-1-7-20-11/h3-6,11H,1-2,7-8H2,(H,16,18,19)	C14H14ClN3O3S		chebi:35618		lincs	LSM-28326;	;formula	C14H14ClN3O3S
chebi:76099				phenyl 5-phosphono-alpha-D-ribofuranoside		phenyl 5-O-phosphono-alpha-D-ribofuranoside	phenyl 5-O-phosphono-alpha-D-riboside	306.20580	phenyl 5-phospho-alpha-D-riboside	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H](Oc2ccccc2)[C@@H]1O	InChI=1S/C11H15O8P/c12-9-8(6-17-20(14,15)16)19-11(10(9)13)18-7-4-2-1-3-5-7/h1-5,8-13H,6H2,(H2,14,15,16)/t8-,9-,10-,11+/m1/s1	BOXHYNMLHLGCCA-DBIOUOCHSA-N	C11H15O8P				pmid	21696461;	;formula	C11H15O8P;	;metacyc	CPD-15539
chebi:111396				2-(4-methyl-1-piperidinyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-4-thiazolone		C19H20N4OS	QSCNMGHRKNZEBR-UHFFFAOYSA-N	352.455	InChI=1S/C19H20N4OS/c1-13-7-9-23(10-8-13)19-21-18(24)16(25-19)11-15-12-20-22-17(15)14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3,(H,20,22)	CC1CCN(CC1)C2=NC(=O)C(=CC3=C(NN=C3)C4=CC=CC=C4)S2				lincs	LSM-22852;	;formula	C19H20N4OS
chebi:23390				cobalt-corrinoid hexaamide		corrinoid hexaamides	cobalt-corrinoid hexaamides		chebi:33906		formula	
chebi:107406				2-ethyl-1-[(2-methoxyphenyl)methyl]benzimidazole		C17H18N2O	266.338	InChI=1S/C17H18N2O/c1-3-17-18-14-9-5-6-10-15(14)19(17)12-13-8-4-7-11-16(13)20-2/h4-11H,3,12H2,1-2H3	CCC1=NC2=CC=CC=C2N1CC3=CC=CC=C3OC	NNTTVNGXVPOWDS-UHFFFAOYSA-N				lincs	LSM-18760;	;formula	C17H18N2O
chebi:131040				1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea		C26H33F3N4O6S	586.626	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	InChI=1S/C26H33F3N4O6S/c1-16-13-33(17(2)15-34)24(35)12-18-11-21(9-10-22(18)39-23(16)14-32(3)40(4,37)38)31-25(36)30-20-7-5-19(6-8-20)26(27,28)29/h5-11,16-17,23,34H,12-15H2,1-4H3,(H2,30,31,36)/t16-,17+,23-/m1/s1	HZSXZCOBWRAVOF-SAHWJRBASA-N				lincs	LSM-42588;	;formula	C26H33F3N4O6S
chebi:48042				aldehydo-D-mannose 6-phosphate		VFRROHXSMXFLSN-KVTDHHQDSA-N	C6H13O9P	260.13578	aldehydo-D-mannose 6-(dihydrogen phosphate)	6-O-phosphono-D-mannose	InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1	[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O		chebi:17369		beilstein	1728866;	;formula	C6H13O9P
chebi:81921				Fluoroglycofen		C16H9ClF3NO7	InChI=1S/C16H9ClF3NO7/c17-11-5-8(16(18,19)20)1-4-13(11)28-9-2-3-12(21(25)26)10(6-9)15(24)27-7-14(22)23/h1-6H,7H2,(H,22,23)	OC(=O)COC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O	DHAHEVIQIYRFRG-UHFFFAOYSA-N	419.69300		chebi:25553		cas	77501-60-1;	;kegg	C18732;	;formula	C16H9ClF3NO7
chebi:112185				3-methoxybenzoic acid [[1-amino-2-(4-chlorophenyl)ethylidene]amino] ester		InChI=1S/C16H15ClN2O3/c1-21-14-4-2-3-12(10-14)16(20)22-19-15(18)9-11-5-7-13(17)8-6-11/h2-8,10H,9H2,1H3,(H2,18,19)	318.755	KIXXRBVAOHCCES-UHFFFAOYSA-N	C16H15ClN2O3	COC1=CC=CC(=C1)C(=O)ON=C(CC2=CC=C(C=C2)Cl)N		chebi:25238		lincs	LSM-23597;	;formula	C16H15ClN2O3
chebi:17525		chebi:26881	chebi:15212	chebi:9459		testolic acid		InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/t14-,15+,16+,18+,19+/m1/s1	KMUJXIPRPXRPTP-DZBHQSCQSA-N	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@](C)(O)[C@@]2([H])CCC(O)=O	testolic acid	Testolate	320.42322	13-hydroxy-3-oxo-13,17-secoandrost-4-en-17-oic acid	C19H28O4				kegg	C01618;	;formula	C19H28O4
chebi:96922				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)[C@H](C)CO	QZCZRKJJOTUXQW-SVMVAKDDSA-N	C24H34F3N5O3	497.555	InChI=1S/C24H34F3N5O3/c1-17-12-31(18(2)15-33)23(34)9-6-10-32-20(11-28-29-32)16-35-22(17)14-30(3)13-19-7-4-5-8-21(19)24(25,26)27/h4-5,7-8,11,17-18,22,33H,6,9-10,12-16H2,1-3H3/t17-,18+,22-/m0/s1		chebi:24995		lincs	LSM-8301;	;formula	C24H34F3N5O3
chebi:129893				[(1R)-7-methoxy-2-(pyridin-4-ylmethyl)-1'-[[4-(2-pyridinyl)phenyl]methyl]-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C35H37N5O2	559.702	InChI=1S/C35H37N5O2/c1-42-28-9-10-29-31(20-28)38-34-32(23-41)40(22-26-11-16-36-17-12-26)24-35(33(29)34)13-18-39(19-14-35)21-25-5-7-27(8-6-25)30-4-2-3-15-37-30/h2-12,15-17,20,32,38,41H,13-14,18-19,21-24H2,1H3/t32-/m0/s1	RIBPBJMOZQOLJW-YTTGMZPUSA-N	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)CC5=CC=C(C=C5)C6=CC=CC=N6)CC7=CC=NC=C7)CO				lincs	LSM-41444;	;formula	C35H37N5O2
chebi:108553				[[1-[(4-fluorophenyl)methyl]-2-oxo-3-indolylidene]amino]thiourea		PFMJHBFKQYDXPD-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=NNC(=S)N)C(=O)N2CC3=CC=C(C=C3)F	InChI=1S/C16H13FN4OS/c17-11-7-5-10(6-8-11)9-21-13-4-2-1-3-12(13)14(15(21)22)19-20-16(18)23/h1-8H,9H2,(H3,18,20,23)	C16H13FN4OS	328.366				lincs	LSM-19927;	;formula	C16H13FN4OS
chebi:129103				(1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(2-thiazolylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C26H26FN5O3S/c1-35-18-6-7-19-20(10-18)30-24-21(12-33)32(25(34)29-17-4-2-16(27)3-5-17)15-26(23(19)24)13-31(14-26)11-22-28-8-9-36-22/h2-10,21,30,33H,11-15H2,1H3,(H,29,34)/t21-/m0/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)CC5=NC=CS5)C(=O)NC6=CC=C(C=C6)F)CO	507.582	C26H26FN5O3S	TWWVMBRAYHSHOA-NRFANRHFSA-N				lincs	LSM-40654;	;formula	C26H26FN5O3S
chebi:99267				N-[(1S,3R,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-pyridin-4-ylacetamide		InChI=1S/C30H31N3O5/c34-18-27-30-25(15-23(37-27)16-29(36)33-12-9-20-3-1-2-4-21(20)17-33)24-14-22(5-6-26(24)38-30)32-28(35)13-19-7-10-31-11-8-19/h1-8,10-11,14,23,25,27,30,34H,9,12-13,15-18H2,(H,32,35)/t23-,25+,27+,30-/m1/s1	513.585	C1CN(CC2=CC=CC=C21)C(=O)C[C@H]3C[C@@H]4[C@H]([C@@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)CC6=CC=NC=C6	C30H31N3O5	ZUSAVEKAEPAMKG-LWQGNWNJSA-N				lincs	LSM-10646;	;formula	C30H31N3O5
chebi:92091				2-[(1,3-dimethyl-2,6-dioxo-7-propyl-8-purinyl)thio]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide		InChI=1S/C19H24N6O3S2/c1-4-9-25-14-15(23(2)19(28)24(3)16(14)27)22-18(25)29-10-13(26)21-17-20-11-7-5-6-8-12(11)30-17/h4-10H2,1-3H3,(H,20,21,26)	CCCN1C2=C(N=C1SCC(=O)NC3=NC4=C(S3)CCCC4)N(C(=O)N(C2=O)C)C	448.565	YMNZFBJWBJYYHG-UHFFFAOYSA-N	C19H24N6O3S2				lincs	LSM-2089;	;formula	C19H24N6O3S2
chebi:99554				2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		C23H27N3O4	GWEQQAXOIQTOQH-FIRPJDEBSA-N	409.479	InChI=1S/C23H27N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-12,16,19-21,27H,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19-,20-,21-/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3				lincs	LSM-10933;	;formula	C23H27N3O4
chebi:7564				Nicotyrine		beta-Nicotyrine	InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3	158.200	Cn1cccc1-c1cccnc1	RYFOJXFXERAMLS-UHFFFAOYSA-N	C10H10N2	Nicotyrine				cas	487-19-4;	;kegg	C10161;	;knapsack	C00002058;	;formula	C10H10N2
chebi:103370				1-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C32H49N5O5	583.763	InChI=1S/C32H49N5O5/c1-22(2)34-32(40)35-27-10-11-29-28(17-27)31(39)37(24(4)21-38)18-23(3)30(41-16-8-7-9-25(5)42-29)20-36(6)19-26-12-14-33-15-13-26/h10-15,17,22-25,30,38H,7-9,16,18-21H2,1-6H3,(H2,34,35,40)/t23-,24-,25+,30-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	YBLKRDGTGIUFGT-INVAMZEASA-N		chebi:24995		lincs	LSM-14714;	;formula	C32H49N5O5
chebi:99098				2-[(3R,6aR,8S,10aR)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide		473.005	CXJRMLHIKXWLHJ-RCTAOEEJSA-N	C26H33ClN2O4	C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC=C(C=C3)Cl)O)O[C@@H]1CC(=O)NCCC4=CC=CC=C4	InChI=1S/C26H33ClN2O4/c27-21-8-6-20(7-9-21)15-29-16-22(30)17-32-18-25-24(29)11-10-23(33-25)14-26(31)28-13-12-19-4-2-1-3-5-19/h1-9,22-25,30H,10-18H2,(H,28,31)/t22-,23+,24-,25+/m1/s1				lincs	LSM-10477;	;formula	C26H33ClN2O4
chebi:15355		chebi:2416	chebi:12686	chebi:13715	chebi:40559	chebi:22197		acetylcholine		acetylcholine	InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1	OIPILFWXSMYKGL-UHFFFAOYSA-N	C7H16NO2	CC(=O)OCC[N+](C)(C)C	Acetylcholine	O-Acetylcholine	146.20748	choline acetate	2-acetyloxy-N,N,N-trimethylethanaminium	ACh	ACETYLCHOLINE	Azetylcholin		chebi:47622	chebi:35287		wikipedia	Acetylcholine;	;cas	51-84-3;	;lincs	LSM-5888;	;kegg	C01996;	;formula	C7H16NO2;	;gmelin	326108;	;beilstein	1764436;	;drugbank	DB03128;	;pmid	15014918	15231705	20963497	18050502	21130809	21246223	19255787	14764638	15361288	18407448	21545631	21601579;	;pdbechem	ACH
chebi:129483				[(8S,9R,10S)-6-(3-methoxyphenyl)sulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		WJFNNSWULALGOK-JCYYIGJDSA-N	C28H36N2O4S	CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)OC	496.664	InChI=1S/C28H36N2O4S/c1-21(2)8-6-9-22-12-14-23(15-13-22)28-26-19-29(16-4-5-17-30(26)27(28)20-31)35(32,33)25-11-7-10-24(18-25)34-3/h7,10-15,18,21,26-28,31H,4-5,8,16-17,19-20H2,1-3H3/t26-,27-,28-/m1/s1				lincs	LSM-41034;	;formula	C28H36N2O4S
chebi:106799				N-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C33H54N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24-,25+,30-/m0/s1	602.806	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3	KOPUKDVKYXJRIR-INVAMZEASA-N	C33H54N4O6		chebi:24995		lincs	LSM-18154;	;formula	C33H54N4O6
chebi:125077				3-[4-[(1S,5R)-3-(4-oxazolylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile		356.421	VUSRCQTTXZVLHF-CBQGHPETSA-N	C22H20N4O	C1[C@@H]2C([C@@H](N2)CN1CC3=COC=N3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	InChI=1S/C22H20N4O/c23-9-15-2-1-3-18(8-15)16-4-6-17(7-5-16)22-20-11-26(12-21(22)25-20)10-19-13-27-14-24-19/h1-8,13-14,20-22,25H,10-12H2/t20-,21+,22?		chebi:18379		lincs	LSM-36539;	;formula	C22H20N4O
chebi:128091				1-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		610.785	NRXGVPPIKRTMIX-RVMAYGNISA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)CC4CC4	C34H50N4O6	InChI=1S/C34H50N4O6/c1-23-19-38(24(2)22-39)33(40)30-18-28(36-34(41)35-27-11-14-29(42-5)15-12-27)13-16-31(30)44-25(3)8-6-7-17-43-32(23)21-37(4)20-26-9-10-26/h11-16,18,23-26,32,39H,6-10,17,19-22H2,1-5H3,(H2,35,36,41)/t23-,24-,25-,32+/m0/s1		chebi:24995		lincs	LSM-39647;	;formula	C34H50N4O6
chebi:116370				2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-2-phenylacetic acid		401.459	InChI=1S/C19H15NO5S2/c1-25-14-9-11(7-8-13(14)21)10-15-17(22)20(19(26)27-15)16(18(23)24)12-5-3-2-4-6-12/h2-10,16,21H,1H3,(H,23,24)	COC1=C(C=CC(=C1)C=C2C(=O)N(C(=S)S2)C(C3=CC=CC=C3)C(=O)O)O	RYBBZFHEKOTILB-UHFFFAOYSA-N	C19H15NO5S2		chebi:51683		lincs	LSM-27824;	;formula	C19H15NO5S2
chebi:97786				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide		430.462	InChI=1S/C21H29F3N2O4/c1-25(2)20(28)9-17-7-8-18-19(30-17)13-29-12-16(27)11-26(18)10-14-3-5-15(6-4-14)21(22,23)24/h3-6,16-19,27H,7-13H2,1-2H3/t16-,17-,18+,19-/m0/s1	CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2CC3=CC=C(C=C3)C(F)(F)F)O	C21H29F3N2O4	OUTWOBHUWTVFCP-OKYOBFRVSA-N				lincs	LSM-9165;	;formula	C21H29F3N2O4
chebi:89704				PC(18:1(11Z)/24:0)		PC(18:1n7/24:0)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(18:1w7/24:0)	trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)azanium	Phosphatidylcholine(42:1)	C50H98NO8P	PC(18:1/24:0)	GPCho(18:1n7/24:0)	GPCho(18:1/24:0)	Phosphatidylcholine(18:1/24:0)	Lecithin	872.291	GPCho(42:1)	PC aa C42:1	PC(42:1)	Phosphatidylcholine(18:1n7/24:0)	1-Vaccenoyl-2-lignoceroyl-sn-glycero-3-phosphocholine	InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h17,19,48H,6-16,18,20-47H2,1-5H3/b19-17-/t48-/m1/s1	FPXADVQYVJYLOJ-IOVWWOAPSA-N	GPCho(18:1w7/24:0)	Phosphatidylcholine(18:1w7/24:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08091;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H98NO8P
chebi:101758				2-[(3R,6aR,8S,10aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(1-piperidinyl)ethanone		446.537	C1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3CC4=CC5=C(C=C4)OCO5)O	C24H34N2O6	InChI=1S/C24H34N2O6/c27-18-13-26(12-17-4-7-21-22(10-17)31-16-30-21)20-6-5-19(32-23(20)15-29-14-18)11-24(28)25-8-2-1-3-9-25/h4,7,10,18-20,23,27H,1-3,5-6,8-9,11-16H2/t18-,19+,20-,23+/m1/s1	TYHBJRPCTKOJBR-AWWSKVOZSA-N				lincs	LSM-13120;	;formula	C24H34N2O6
chebi:59328				(R)-carbinoxamine		OJFSXZCBGQGRNV-MRXNPFEDSA-N	C16H19ClN2O	(+)-2-(p-chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine	(R)-(+)-carbinoxamine	(+)-carbinoxamine	InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/t16-/m1/s1	CN(C)CCO[C@H](c1ccc(Cl)cc1)c1ccccn1	290.78800	2-[(R)-(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine		chebi:3398		beilstein	11793648;	;formula	C16H19ClN2O
chebi:85367				2-epi-5-epi-valiolone 7-phosphate		272.14650	[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl dihydrogen phosphate	WBHJALJLPRKCBI-MVIOUDGNSA-N	InChI=1S/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/t4-,5-,6+,7-/m1/s1	C7H13O9P	O[C@@H]1[C@H](O)C(=O)C[C@@](O)(COP(O)(O)=O)[C@H]1O		chebi:36132	chebi:7794		metacyc	CPD-17527;	;formula	C7H13O9P;	;pmid	11937512
chebi:110700				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		454.563	InChI=1S/C25H34N4O4/c1-17-13-29(14-20-8-10-26-11-9-20)18(2)16-33-23-12-21(27-19(3)30)6-7-22(23)25(31)28(4)15-24(17)32-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,27,30)/t17-,18-,24-/m1/s1	C25H34N4O4	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=NC=C3	BIISFJSDUGYLNA-QZTZHPFYSA-N		chebi:24995		lincs	LSM-22145;	;formula	C25H34N4O4
chebi:38562				(6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid		411.46598	(6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid	FJLGEFLZQAZZCD-VAWYXSNFSA-N	(6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid	CC(C)n1c(\\C=C\\C(O)CC(O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12	InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+	C24H26FNO4		chebi:35972		formula	C24H26FNO4
chebi:15612		chebi:10877	chebi:18557	chebi:194		trans-2-carboxybenzylidenepyruvic acid		OC(=O)C(=O)\\C=C\\c1ccccc1C(O)=O	C11H8O5	APKXMKWCGDBYNV-AATRIKPKSA-N	(3E)-4-(2-carboxyphenyl)-2-oxobut-3-enoate	220.17820	trans-2'-Carboxybenzalpyruvate	2-[(1E)-3-carboxy-3-oxoprop-1-en-1-yl]benzoic acid	(3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate	(3E)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid	InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/b6-5+		chebi:49223		kegg	C01275;	;formula	C11H8O5
chebi:120795				7,8-dichloropyrido[1,2-a]benzimidazole		C1=CC2=NC3=CC(=C(C=C3N2C=C1)Cl)Cl	KGOQVKQJXJLTDN-UHFFFAOYSA-N	C11H6Cl2N2	InChI=1S/C11H6Cl2N2/c12-7-5-9-10(6-8(7)13)15-4-2-1-3-11(15)14-9/h1-6H	237.085				lincs	LSM-32238;	;formula	C11H6Cl2N2
chebi:120862				5-[10-(5-methoxy-1,5-dioxopentyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-5-oxopentanoic acid methyl ester		InChI=1S/C20H34N2O8/c1-27-19(25)7-3-5-17(23)21-9-13-29-15-11-22(12-16-30-14-10-21)18(24)6-4-8-20(26)28-2/h3-16H2,1-2H3	C20H34N2O8	COC(=O)CCCC(=O)N1CCOCCN(CCOCC1)C(=O)CCCC(=O)OC	GLDWTAOVLTUKIJ-UHFFFAOYSA-N	430.493		chebi:4986		lincs	LSM-32305;	;formula	C20H34N2O8
chebi:28001		chebi:27276	chebi:49941	chebi:9931		vancomycin		InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1	1449.25336	Vancocin	(1S,2R,18R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-48-[2-O-(3-amino-2,3,6-trideoxy-3-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyloxy]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[(N-methyl-D-leucyl)amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid	vancomycine	VANCOMYCIN	(2.2Sp,3.5Sa,2.6Sp)-O(4.2),C(3.4):C(5.4),O(4.6):C(3.5),C(2.7)-tricyclo[N-methyl-D-leucyl-3-chloro-(R)-beta-hydroxy-D-tyrosyl-L-asparaginyl-D-2-(4-{[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyl]oxy}phenyl)glycyl-D-2-(4-hydroxyphenyl)glycyl-3-chloro-(R)-beta-hydroxy-L-tyrosyl-L-2-(3,5-dihydroxyphenyl)glycine]	vancomicin	Vancomycin	(3S,6R,7R,11R,23S,26S,30aS,36R,38aR)-44-[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyloxy]-3-(carbamoylmethyl)-10,19-dichloro-2,3,4,5,6,7,23,25,26,36,37,38,38a-tetradecahydro-7,22,28,30,32-pentahydroxy-6-(N-methyl-D-leucyl)-2,5,24,38,39-pentaoxo-1H,22H-23,36-(epiminomethano)-8,11:18,21-dietheno-13,16:31,35-di(metheno)[1,6,9]oxadiazacyclohexadecino[4,5-m][10,2,16]benzoxadiazacyclotetracosine-26-carboxylic acid	CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@H](O)[C@H](C)O1)c(Cl)c2	C66H75Cl2N9O24	vancomicina	vancomycin	MYPYJXKWCTUITO-LYRMYLQWSA-N	vancomycinum		chebi:24396		wikipedia	Vancomycin;	;pdbechem	VAN;	;kegg	D00212	C06689;	;formula	C66H75Cl2N9O24;	;beilstein	3132;	;patent	US3067099;	;metacyc	CPD-12245;	;knapsack	C00016052;	;pmid	16720708	11864951	16420976	15047516	19107100	16596002	13521912	12019070	11688538	14605050	21466775	21109901	22015328	21458937	22124537	15081082	21719238	22011388	18817166	18361944	18582342	17299012	17027219	14702667	12541895	16183423	22027450	11028184	20956604	16184232	15465645	18159039	12852813	11980329	15590714	11408222	17184835	21951032	13370625	19830166	11886013	18260149	15792257	21664803	18162343	18030187	18462092	17594206	18983037;	;cas	1404-90-6;	;drugbank	DB00512;	;reaxys	3132
chebi:113939				N-[[(2S,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		NTWQDWFFMZTMNG-PNLZDCPESA-N	InChI=1S/C25H30N4O5/c1-16-12-29(17(2)14-30)25(32)21-9-20(19-7-5-18(10-26)6-8-19)11-27-24(21)34-22(16)13-28(3)23(31)15-33-4/h5-9,11,16-17,22,30H,12-15H2,1-4H3/t16-,17-,22+/m0/s1	C25H30N4O5	466.530	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)COC)[C@@H](C)CO				lincs	LSM-25371;	;formula	C25H30N4O5
chebi:2559				aldohexose 6-phosphate		C6H13O9P	Aldohexose 6-phosphate				kegg	C03251;	;formula	C6H13O9P
chebi:63863				3'-N-debenzoyltaxol(1+)		750.80800	DLACRDONFBNRSP-KWIOUIIFSA-O	[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H]([NH3+])c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C	3'-N-debenzoyltaxol	InChI=1S/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/p+1/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1	C40H48NO13				formula	C40H48NO13
chebi:58586				4-hydroxyphenylglyoxylate		InChI=1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)/p-1	165.12290	4-hydroxyphenylglyoxylate	KXFJZKUFXHWWAJ-UHFFFAOYSA-M	C8H5O4	Oc1ccc(cc1)C(=O)C([O-])=O	(4-hydroxyphenyl)(oxo)acetate		chebi:35179		beilstein	3543590;	;formula	C8H5O4
chebi:58935				2,4-diazaniumylpentanoate		InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+1	C5H13N2O2	PCEJMSIIDXUDSN-UHFFFAOYSA-O	CC([NH3+])CC([NH3+])C([O-])=O	2,4-diazaniumylpentanoate	133.16890	2,4-diazaniumylpentanoate cation	2,4-diammoniopentanoate				formula	C5H13N2O2
chebi:79355				ibha#20		C27H39NO8	505.60050	3R-hydroxy-11R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-lauric acid	(3R,11R)-11-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxydodecanoic acid	3R-hydroxy-11R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-dodecanoic acid	GSHRJJXEZKTUHX-WGCTWHLSSA-N	InChI=1S/C27H39NO8/c1-17(10-6-4-3-5-7-11-19(29)14-25(31)32)34-27-23(30)15-24(18(2)35-27)36-26(33)21-16-28-22-13-9-8-12-20(21)22/h8-9,12-13,16-19,23-24,27-30H,3-7,10-11,14-15H2,1-2H3,(H,31,32)/t17-,18+,19-,23-,24-,27-/m1/s1	(3R,11R)-11-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxylauric acid	C[C@H](CCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12		chebi:79024	chebi:61355	chebi:25384		smid	ibha%2320;	;cas	1355683-26-9;	;reaxys	22233514;	;formula	C27H39NO8;	;pmid	22239548
chebi:28498		chebi:20539	chebi:2025		acadesine		GP-1-110	5-amino-1beta-D-ribofuranosylimidazole-4-carboxyamide	5-amino-1-ribofuranosylimidazole-4-carboxamide	EC Number 220-097-5	5-aminoimidazole-4-carboxamide ribonucleoside	AICA-riboside	N(1)-(beta-D-ribofuranosyl)-5-aminoimidazole-4-carboxamide	258.23130	AIC-Riboside	5-amino-1-beta-D-ribofuranosyl-4-imidazolecarboxamide	acadesine	RTRQQBHATOEIAF-UUOKFMHZSA-N	5-amino-4-imidazolecarboxamide ribofuranoside	GP 1-110	AICAr	C9H14N4O5	5-amino-1-(beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide	InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1	acadesinum	acadesina	5-amino-1-beta-ribofuranosyl-imidazole-4-carboxamide	NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N	5-amino-1-beta-D-ribofuranosylimidazole-4-carboxamide		chebi:26556		wikipedia	Acadesine;	;kegg	D02742;	;formula	C9H14N4O5;	;cas	2627-69-2;	;drugbank	DB04944;	;reaxys	38255;	;pmid	18090925	21244913	18457469	8458030	24519895	20367195	18671468	24303202	23228986	17706943	24778186	8227467	20185792	17513706
chebi:48929				3-carboxy-2,3-dihydroxypropanoate		C4H5O6	149.07890	OC(C(O)C([O-])=O)C(O)=O	InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1	3-carboxy-2,3-dihydroxypropanoate	FEWJPZIEWOKRBE-UHFFFAOYSA-M		chebi:132950		beilstein	3905887;	;reaxys	3905887;	;formula	C4H5O6
chebi:112586				3-cyclohexyl-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		C23H40N6O4	WMEBRZUCENJNIY-OPYAIIAOSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	InChI=1S/C23H40N6O4/c1-17-13-28(18(2)15-30)22(31)10-7-11-29-20(12-24-26-29)16-33-21(17)14-27(3)23(32)25-19-8-5-4-6-9-19/h12,17-19,21,30H,4-11,13-16H2,1-3H3,(H,25,32)/t17-,18-,21+/m1/s1	464.602		chebi:24995		lincs	LSM-23996;	;formula	C23H40N6O4
chebi:103991				1-[(1-tert-butyl-5-tetrazolyl)-phenylmethyl]-4-methylpiperidine		CC1CCN(CC1)C(C2=CC=CC=C2)C3=NN=NN3C(C)(C)C	NZNYJLMJUZNUEJ-UHFFFAOYSA-N	313.441	InChI=1S/C18H27N5/c1-14-10-12-22(13-11-14)16(15-8-6-5-7-9-15)17-19-20-21-23(17)18(2,3)4/h5-9,14,16H,10-13H2,1-4H3	C18H27N5		chebi:18000		lincs	LSM-15345;	;formula	C18H27N5
chebi:76820				macrocin(1+)		macrocin	903.08090	[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylazaniumyl)-beta-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2-O-methyl-beta-D-allopyranoside	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(\\C)=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC	UFUYRGNJTFAODM-HQCAVAADSA-O	InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/p+1/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1	C45H76NO17				metacyc	MACROCIN;	;formula	C45H76NO17
chebi:90164				N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-3-sulfogalactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(1-)		723.634	O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O[C@H]3[C@@H]([C@@H](O)[C@H]([C@@H](CO)O3)O)NC(C)=O)CO)O)S(=O)(=O)[O-]	N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-3-sulfogalactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	C24H39N2O21SR2		chebi:58958		formula	C24H39N2O21SR2
chebi:112560				3-(2,4-dimethoxyphenyl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		BYLZCNPQXPGOCE-IXFSTUDKSA-N	518.607	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)[C@H](C)CO	C25H38N6O6	InChI=1S/C25H38N6O6/c1-17-13-30(18(2)15-32)24(33)7-6-10-31-19(12-26-28-31)16-37-23(17)14-29(3)25(34)27-21-9-8-20(35-4)11-22(21)36-5/h8-9,11-12,17-18,23,32H,6-7,10,13-16H2,1-5H3,(H,27,34)/t17-,18+,23-/m0/s1		chebi:24995		lincs	LSM-23970;	;formula	C25H38N6O6
chebi:37566				S-beta-D-glucosyl-L-cysteine		S-beta-D-glucopyranosyl-L-cysteine	InChI=1S/C9H17NO7S/c10-3(8(15)16)2-18-9-7(14)6(13)5(12)4(1-11)17-9/h3-7,9,11-14H,1-2,10H2,(H,15,16)/t3-,4+,5+,6-,7+,9-/m0/s1	N[C@@H](CS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O	283.29982	C9H17NO7S	WWUVPKJYNTWYIZ-MRXKBSKTSA-N		chebi:22049		beilstein	8712840;	;formula	C9H17NO7S
chebi:66129				kadlongilactone B		[H][C@@]12CC3=C([C@H](C)[C@]1([H])OC(=O)C(C)=C2)C(=O)C[C@]1(C)[C@@]3([H])C[C@]2(O)C=C3C=CC(=O)OC(C)(C)[C@]3([H])CC[C@@]12[H]	(4aR,5S,7aR,7bS,9aR,15aS,16aR,17aS)-15a-hydroxy-2,5,7a,10,10-pentamethyl-4a,5,7,7a,7b,8,9,9a,10,15a,16,16a,17,17a-tetradecahydro-3H-oxepino[4'',3'':4',5']cyclohepta[1',2':1,2]indeno[4,5-g]chromene-3,6,12-trione	C30H36O6	REUCSCMILGJJCP-SCPJPNRMSA-N	492.60320	InChI=1S/C30H36O6/c1-15-10-18-11-19-21-13-30(34)12-17-6-9-24(32)36-28(3,4)20(17)7-8-23(30)29(21,5)14-22(31)25(19)16(2)26(18)35-27(15)33/h6,9-10,12,16,18,20-21,23,26,34H,7-8,11,13-14H2,1-5H3/t16-,18+,20+,21-,23-,26-,29+,30+/m0/s1		chebi:51689	chebi:37668	chebi:26878		reaxys	10222094;	;formula	C30H36O6;	;pmid	16235962
chebi:94372				(5R,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one		XMRPGKVKISIQBV-IKAFFPRBSA-N	C21H32O2	CC(=O)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C	316.478	InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17?,18+,19+,20+,21-/m1/s1				lincs	LSM-5041;	;formula	C21H32O2
chebi:73180				beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranose		YKHKYDDELRYDNQ-WGLSOIFHSA-N	OC[C@@H]1O[C@H](O[C@H]2[C@@H](O)O[C@@H](CO)[C@@H]2O)[C@H](O)[C@H]1O	beta-L-Araf-(1->2)-beta-L-Araf	282.24450	C10H18O9	InChI=1S/C10H18O9/c11-1-3-5(13)7(15)10(18-3)19-8-6(14)4(2-12)17-9(8)16/h3-16H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10+/m0/s1	2-O-beta-L-arabinofuranosyl-beta-L-arabinofuranose	beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranose				pmid	21914802;	;formula	C10H18O9;	;metacyc	CPD-15094
chebi:133563				2-acetamidophenol sulfate(1-)		2-acetamidophenyl sulfate(1-)	230.219	C8H8NO5S	JCVGTUVGDOWZJE-UHFFFAOYSA-M	2-hydroxyacetanilide sulfate(1-)	2-acetamidophenyl sulfate	InChI=1S/C8H9NO5S/c1-6(10)9-7-4-2-3-5-8(7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)/p-1	C=1C=CC=C(C1NC(C)=O)OS([O-])(=O)=O		chebi:58958		formula	C8H8NO5S
chebi:65691				cumingianoside C		TZKXHZFZNDJTCA-DHCGTJORSA-N	C41H68O12	(3alpha,7alpha,17alpha,20S,23R,24S)-7-[(6-O-acetyl-beta-D-glucopyranosyl)oxy]-23,24-dihydroxy-25-methoxy-13,30-cyclodammaran-3-yl acetate	[H][C@]1(CC[C@]23C[C@]12CC[C@]1([H])[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@]2([H])C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@]31C)[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)OC	InChI=1S/C41H68O12/c1-21(17-25(44)34(48)37(6,7)49-10)24-11-16-41-20-40(24,41)15-12-27-38(8)14-13-29(51-23(3)43)36(4,5)28(38)18-30(39(27,41)9)53-35-33(47)32(46)31(45)26(52-35)19-50-22(2)42/h21,24-35,44-48H,11-20H2,1-10H3/t21-,24-,25+,26+,27+,28-,29+,30+,31+,32-,33+,34-,35-,38+,39-,40+,41+/m0/s1	752.97140		chebi:35681	chebi:25698	chebi:47622	chebi:22798		chemspider	8163223;	;pmid	9392879	7623027;	;formula	C41H68O12;	;reaxys	5844370
chebi:124827				1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C32H44N4O6	580.716	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CN(C)CC5CCCCC5)[C@@H](C)CO	RFZFPTSDEPYSRK-MWXNICTNSA-N	InChI=1S/C32H44N4O6/c1-21-16-36(22(2)19-37)31(38)14-24-13-25(33-32(39)34-26-10-12-28-29(15-26)41-20-40-28)9-11-27(24)42-30(21)18-35(3)17-23-7-5-4-6-8-23/h9-13,15,21-23,30,37H,4-8,14,16-20H2,1-3H3,(H2,33,34,39)/t21-,22-,30+/m0/s1				lincs	LSM-36269;	;formula	C32H44N4O6
chebi:96936				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(3-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		RQWMQWHENJCHFR-SELNLUPBSA-N	InChI=1S/C24H37N5O4/c1-18-12-29(19(2)16-30)24(31)9-6-10-28-14-21(25-26-28)17-33-23(18)15-27(3)13-20-7-5-8-22(11-20)32-4/h5,7-8,11,14,18-19,23,30H,6,9-10,12-13,15-17H2,1-4H3/t18-,19+,23-/m1/s1	459.583	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC(=CC=C3)OC)N=N2)[C@@H](C)CO	C24H37N5O4		chebi:24995		lincs	LSM-8315;	;formula	C24H37N5O4
chebi:91352				N,N-dimethyl-2-[4-[4-(1-nitroso-2,3-dihydroinden-5-ylidene)-5-(1H-pyridin-4-ylidene)-1H-imidazol-2-yl]phenoxy]ethanamine		InChI=1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,28H,6,10,15-16H2,1-2H3,(H,29,30)/b26-21+	CN(C)CCOC1=CC=C(C=C1)C2=N/C(=C/3\\C=CC4=C(CCC4=C3)N=O)/C(=C5C=CNC=C5)N2	453.537	C27H27N5O2	DPCXEUSDRQOOGZ-YYADALCUSA-N				lincs	LSM-1046;	;formula	C27H27N5O2
chebi:66808				ochrocarpinone A		CC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)(C(=O)C3=C2OC(C)(C)C(C3)OO)C1(C)C	InChI=1S/C33H42O6/c1-20(2)14-15-23-19-32(17-16-21(3)4)28-24(18-25(39-37)31(7,8)38-28)27(35)33(29(32)36,30(23,5)6)26(34)22-12-10-9-11-13-22/h9-14,16,23,25,37H,15,17-19H2,1-8H3	6-benzoyl-3-hydroperoxy-2,2,7,7-tetramethyl-8,10-bis(3-methylbut-2-en-1-yl)-2,3,4,6,7,8,9,10-octahydro-5H-6,10-methanocycloocta[b]pyran-5,11-dione	C33H42O6	17,18-dihydro-18-hydroperoxyplukenetione G	534.68300	LCJOSIBQVUSWIH-UHFFFAOYSA-N		chebi:35924	chebi:67265	chebi:3992	chebi:76224	chebi:37407	chebi:51689		pmid	12141854;	;formula	C33H42O6;	;reaxys	9307419
chebi:115295				N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C23H35N3O5	ADNFOFPYARHFIV-CKJXQJPGSA-N	InChI=1S/C23H35N3O5/c1-7-8-22(28)24-18-9-10-20-19(11-18)23(29)25(5)13-21(30-6)15(2)12-26(17(4)27)16(3)14-31-20/h9-11,15-16,21H,7-8,12-14H2,1-6H3,(H,24,28)/t15-,16-,21+/m0/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C	433.542		chebi:24995		lincs	LSM-26752;	;formula	C23H35N3O5
chebi:67059				lysophosphatidylcholine 22:2		lysophosphatidylcholine(22:2)	LysoPC22:2	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	LPC(22:2)	575.39506	LysoPC(22:2)	C30H58NO7P	LPC 22:2		chebi:60479		formula	C30H58NO7P
chebi:110679				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3	C24H34N4O5S	InChI=1S/C24H34N4O5S/c1-17-13-28(14-19-7-6-10-25-12-19)18(2)16-33-22-11-20(26-34(5,30)31)8-9-21(22)24(29)27(3)15-23(17)32-4/h6-12,17-18,23,26H,13-16H2,1-5H3/t17-,18-,23-/m1/s1	OOYNITMNEHZMFB-PMAPCBKXSA-N	490.618		chebi:24995		lincs	LSM-22124;	;formula	C24H34N4O5S
chebi:80000				GSK 4716		InChI=1S/C17H18N2O2/c1-12(2)14-5-3-13(4-6-14)11-18-19-17(21)15-7-9-16(20)10-8-15/h3-12,20H,1-2H3,(H,19,21)/b18-11+	CC(C)c1ccc(cc1)\\C=N\\NC(=O)c1ccc(O)cc1	282.33700	IKPPIUNQWSRCOZ-WOJGMQOQSA-N	C17H18N2O2				cas	101574-65-6;	;kegg	C15642;	;formula	C17H18N2O2
chebi:112645				3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		477.558	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@H](C)CO	InChI=1S/C22H35N7O5/c1-14-10-28(15(2)12-30)20(31)7-6-8-29-18(9-23-26-29)13-33-19(14)11-27(5)22(32)24-21-16(3)25-34-17(21)4/h9,14-15,19,30H,6-8,10-13H2,1-5H3,(H,24,32)/t14-,15+,19-/m0/s1	C22H35N7O5	RMZGJSLXUIRDMP-KHYOSLBOSA-N		chebi:24995		lincs	LSM-24055;	;formula	C22H35N7O5
chebi:72921				cardiolipin 78:10(2-)		CL 78:10	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C87H148O17P2	506.20346		chebi:62237		pmid	18454555	18373617	18703489;	;formula	C87H148O17P2
chebi:128175				(3S)-2-tert-butylsulfinyl-4-[3-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid		548.652	C30H32N2O6S	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C#CC4=CC(=C(C=C4)OC)OC)C(=O)O	UBSHRPQUMNLDIH-ONZSSFSLSA-N	InChI=1S/C30H32N2O6S/c1-30(2,3)39(36)32-18-22-17-23(29(34)35)31-28(27(22)24(32)13-14-33)21-8-6-7-19(15-21)9-10-20-11-12-25(37-4)26(16-20)38-5/h6-8,11-12,15-17,24,33H,13-14,18H2,1-5H3,(H,34,35)/t24-,39?/m0/s1				lincs	LSM-39730;	;formula	C30H32N2O6S
chebi:133752				epsilon-(gamma-glutamyl)lysine dizwitterion		(2S)-2-azaniumyl-6-{[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino}hexanoate	O=C(CC[C@H]([NH3+])C([O-])=O)NCCCC[C@H]([NH3+])C([O-])=O	gamma-glutamyl-epsilon-lysine dizwitterion	C11H21N3O5	JPKNLFVGUZRHOB-YUMQZZPRSA-N	InChI=1S/C11H21N3O5/c12-7(10(16)17)3-1-2-6-14-9(15)5-4-8(13)11(18)19/h7-8H,1-6,12-13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1	275.302	epsilon-(L-gamma-glutamyl)-L-lysine dizwitterion	L-gamma-glutamyl-L-epsilon-lysine dizwitterion	gamma-Glu-epsilon-Lys dizwitterion		chebi:59869		formula	C11H21N3O5
chebi:71967				BGT226 free base		534.53230	BMMXYEBLEBULND-UHFFFAOYSA-N	C28H25F3N6O2	InChI=1S/C28H25F3N6O2/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36/h3-8,13-16,32H,9-12H2,1-2H3	8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one	COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(-c4ccc(N5CCNCC5)c(c4)C(F)(F)F)c3c2c1		chebi:35618		patent	WO2006122806;	;lincs	LSM-6710;	;reaxys	12748765;	;formula	C28H25F3N6O2
chebi:66080				integrastatin B		COc1cc2C(=O)C3(C)OC(C)(Oc4c(O)c(OC)cc(C=O)c34)c2c(O)c1O	PECRJLBPKXQZDC-UHFFFAOYSA-N	InChI=1S/C20H18O9/c1-19-12-8(7-21)5-10(26-3)15(23)17(12)28-20(2,29-19)13-9(18(19)25)6-11(27-4)14(22)16(13)24/h5-7,22-24H,1-4H3	402.35150	rac-4,7,8-trihydroxy-3,9-dimethoxy-6,12-dimethyl-11-oxo-11,12-dihydro-6H-6,12-epoxydibenzo[b,f]oxocine-1-carbaldehyde	C20H18O9	4,7,8-trihydroxy-3,9-dimethoxy-6,12-dimethyl-11-oxo-11,12-dihydro-6H-6,12-epoxydibenzo[b,f]oxocine-1-carbaldehyde		chebi:35618	chebi:3992	chebi:17478	chebi:37407		cas	324518-09-4;	;reaxys	9163563;	;formula	C20H18O9
chebi:70016				(22E,24R)-ergosta-7,22-diene-3,6-dione		CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	C28H42O2	AGFWEYQAOQMEEO-KRGQBHGKSA-N	410.63190	(22E)-ergosta-7,22-diene-3,6-dione	cyathisterone	InChI=1S/C28H42O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,16-19,22-25H,9-15H2,1-6H3/b8-7+/t18-,19+,22+,23-,24-,25+,27+,28+/m0/s1		chebi:71598	chebi:36883		pmid	21226488;	;formula	C28H42O2;	;reaxys	7049139
chebi:122857				2-[(1R,3R,4aR,9aS)-6-[(2-cyclopropyl-1-oxoethyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		375.416	RBGXSVUHPLBJIK-PCFVDWANSA-N	C20H25NO6	InChI=1S/C20H25NO6/c1-25-19(24)9-13-8-15-14-7-12(21-18(23)6-11-2-3-11)4-5-16(14)27-20(15)17(10-22)26-13/h4-5,7,11,13,15,17,20,22H,2-3,6,8-10H2,1H3,(H,21,23)/t13-,15-,17-,20+/m1/s1	COC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4				lincs	LSM-34300;	;formula	C20H25NO6
chebi:106431				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C21H33N3O6S/c1-7-20(25)24-11-14(2)19(29-5)12-23(4)21(26)17-10-16(22-31(6,27)28)8-9-18(17)30-13-15(24)3/h8-10,14-15,19,22H,7,11-13H2,1-6H3/t14-,15+,19-/m1/s1	LLKOVVHLWKWLBT-ZRGWGRIASA-N	CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C	C21H33N3O6S	455.570		chebi:24995		lincs	LSM-17790;	;formula	C21H33N3O6S
chebi:93632				4-[6-amino-3-(4-methoxyphenyl)-1-pyridazin-1-iumyl]butanoic acid		C15H18N3O3	InChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20)/p+1	ACVGNKYJVGNLIL-UHFFFAOYSA-O	COC1=CC=C(C=C1)C2=N[N+](=C(C=C2)N)CCCC(=O)O	288.322				lincs	LSM-4098;	;formula	C15H18N3O3
chebi:114019				N-[[(4S,5S)-8-(3-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-pyridinecarboxamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C(=O)C4=CC=NC=C4)[C@@H](C)CO	C28H30N4O5S	InChI=1S/C28H30N4O5S/c1-19-16-32(20(2)18-33)38(35,36)27-8-7-24(23-6-4-5-21(13-23)15-29)14-25(27)37-26(19)17-31(3)28(34)22-9-11-30-12-10-22/h4-14,19-20,26,33H,16-18H2,1-3H3/t19-,20-,26+/m0/s1	VWUCQBGGJOIZNN-CUVVAGTFSA-N	534.629		chebi:25529		lincs	LSM-25451;	;formula	C28H30N4O5S
chebi:70119				cornusalterin K		CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4C(C)(C)C(=O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]12C	(1beta,13alpha,14beta,17alpha,20S)-1-hydroxylanost-5-en-3-one	C30H50O2	442.71680	InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-14-16-29(7)22-12-13-24-27(4,5)25(31)18-26(32)30(24,8)23(22)15-17-28(21,29)6/h13,19-23,26,32H,9-12,14-18H2,1-8H3/t20-,21-,22+,23-,26+,28-,29+,30+/m0/s1	FEAAYJYTVFABGY-UHNHVWPPSA-N		chebi:35681	chebi:36130		pmid	21182258;	;formula	C30H50O2;	;reaxys	21220908
chebi:127375				LSM-38933		RIOIQWVFCXHESW-YOFSQIOKSA-N	CC=CC1=CC=C(C=C1)C2[C@H]3CNC[C@@H]2N3S(=O)(=O)C4=CC=CC(=C4)F	C20H21FN2O2S	InChI=1S/C20H21FN2O2S/c1-2-4-14-7-9-15(10-8-14)20-18-12-22-13-19(20)23(18)26(24,25)17-6-3-5-16(21)11-17/h2-11,18-20,22H,12-13H2,1H3/t18-,19+,20?	372.458				lincs	LSM-38933;	;formula	C20H21FN2O2S
chebi:79742				6-Hydroxy-3,4-dichlorodibenzofuran		253.08100	C12H6Cl2O2	Oc1cccc2c1oc1c(Cl)c(Cl)ccc21	InChI=1S/C12H6Cl2O2/c13-8-5-4-7-6-2-1-3-9(15)11(6)16-12(7)10(8)14/h1-5,15H	DJNLKKVISQXLCZ-UHFFFAOYSA-N	6,7-Dichloro-4-dibenzofuranol				kegg	C15240;	;formula	C12H6Cl2O2
chebi:122107				2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-3-thiazolidinyl]-N-(3-pyridinyl)acetamide		HSCAHGZMFCAKOO-UHFFFAOYSA-N	C20H19N3O5S2	COC1=CC(=CC(=C1OC)OC)C=C2C(=O)N(C(=S)S2)CC(=O)NC3=CN=CC=C3	445.515	InChI=1S/C20H19N3O5S2/c1-26-14-7-12(8-15(27-2)18(14)28-3)9-16-19(25)23(20(29)30-16)11-17(24)22-13-5-4-6-21-10-13/h4-10H,11H2,1-3H3,(H,22,24)				lincs	LSM-33550;	;formula	C20H19N3O5S2
chebi:89133				PI(20:3(5Z,8Z,11Z)/18:0)		1-(5Z,8Z,11Z-Eicosatrienoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(20:3/18:0)	1-Meadoyl-2-stearoyl-sn-glycero-3-phosphoinositol	PIno(20:3w9/18:0)	[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(20:3/18:0)	Phosphatidylinositol(20:3n9/18:0)	Phosphatidylinositol(38:3)	PI(20:3w9/18:0)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O	InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h17,19,22-23,27,29,39,42-47,50-54H,3-16,18,20-21,24-26,28,30-38H2,1-2H3,(H,55,56)/b19-17-,23-22-,29-27-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	PIno(38:3)	PIno(20:3n9/18:0)	Phosphatidylinositol(20:3w9/18:0)	PI(20:3n9/18:0)	C47H85O13P	PI(20:3/18:0)	UOOAASZFDKTPTR-DWBYJZPYSA-N	PI(38:3)	889.146		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09880;	;metacyc	Phosphatidylinositols;	;formula	C47H85O13P;	;pmid	20671299
chebi:32065				Proscillaridin		Proscillaridin	C30H42O8				cas	466-06-8;	;kegg	D01379;	;formula	C30H42O8
chebi:105541				N-[1,4-dioxo-3-(3-pentyl-1-imidazol-3-iumyl)-2-naphthalenyl]benzenesulfonamide		CVWXODFBKWPROK-UHFFFAOYSA-O	450.532	C24H24N3O4S	CCCCC[N+]1=CN(C=C1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CC=C4	InChI=1S/C24H23N3O4S/c1-2-3-9-14-26-15-16-27(17-26)22-21(25-32(30,31)18-10-5-4-6-11-18)23(28)19-12-7-8-13-20(19)24(22)29/h4-8,10-13,15-17H,2-3,9,14H2,1H3/p+1		chebi:25481		lincs	LSM-16904;	;formula	C24H24N3O4S
chebi:89497				PC(24:1(15Z)/18:0)		Phosphatidylcholine(24:1n9/18:0)	Phosphatidylcholine(42:1)	Phosphatidylcholine(24:1/18:0)	trimethyl(2-{[(2R)-2-(octadecanoyloxy)-3-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)azanium	C50H98NO8P	PC(24:1n9/18:0)	Lecithin	PC(24:1w9/18:0)	C([C@@](COC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(24:1w9/18:0)	GPCho(24:1n9/18:0)	GPCho(42:1)	PC aa C42:1	PC(42:1)	GPCho(24:1w9/18:0)	PC(24:1/18:0)	1-Nervonoyl-2-stearoyl-sn-glycero-3-phosphocholine	872.291	NNYLDFXNPQLQLU-RURDTVAGSA-N	InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h20,22,48H,6-19,21,23-47H2,1-5H3/b22-20-/t48-/m1/s1	GPCho(24:1/18:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08793;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H98NO8P
chebi:58474				3,6-dioxocyclohexa-1,4-dien-1-olate		3,6-dioxocyclohexa-1,4-dien-1-olate	GPLIMIJPIZGPIF-UHFFFAOYSA-M	C6H3O3	123.08620	[O-]C1=CC(=O)C=CC1=O	InChI=1S/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H/p-1	2-hydroxy-1,4-benzoquinone				beilstein	8199492;	;formula	C6H3O3
chebi:129260				N-[(2R,3S)-2-[[(3,5-dimethyl-4-isoxazolyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide		C29H33N5O7S2	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC4=CC=CC=C4S3)O[C@H]1CN(C)S(=O)(=O)C5=C(ON=C5C)C)[C@H](C)CO	InChI=1S/C29H33N5O7S2/c1-16-13-34(17(2)15-35)29(37)20-9-8-11-22(30-27(36)28-31-21-10-6-7-12-24(21)42-28)25(20)40-23(16)14-33(5)43(38,39)26-18(3)32-41-19(26)4/h6-12,16-17,23,35H,13-15H2,1-5H3,(H,30,36)/t16-,17+,23-/m0/s1	627.735	BISFDMSYVJMUON-MFEFFIJZSA-N				lincs	LSM-40811;	;formula	C29H33N5O7S2
chebi:127778				[(1S,2aS,8bS)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone		COC1=CC=CC(=C1)C(=O)N2C[C@@H]3[C@@H]([C@H](N3CC4=CC=CC=C4Cl)CO)C5=CC=CC=C52	C26H25ClN2O3	448.942	WOAUBZGAPTUEMV-SDHSZQHLSA-N	InChI=1S/C26H25ClN2O3/c1-32-19-9-6-8-17(13-19)26(31)29-15-23-25(20-10-3-5-12-22(20)29)24(16-30)28(23)14-18-7-2-4-11-21(18)27/h2-13,23-25,30H,14-16H2,1H3/t23-,24-,25+/m1/s1				lincs	LSM-39335;	;formula	C26H25ClN2O3
chebi:119074				N-[3-(dimethylamino)propyl]-2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		390.477	DTKWTAJBQNGVNM-KSZLIROESA-N	InChI=1S/C20H30N4O4/c1-24(2)10-4-9-22-19(26)12-16-6-7-17(18(14-25)28-16)23-20(27)11-15-5-3-8-21-13-15/h3,5-8,13,16-18,25H,4,9-12,14H2,1-2H3,(H,22,26)(H,23,27)/t16-,17+,18-/m0/s1	C20H30N4O4	CN(C)CCCNC(=O)C[C@@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)CC2=CN=CC=C2				lincs	LSM-30523;	;formula	C20H30N4O4
chebi:100825				LSM-12199		C21H22FN3O4	InChI=1S/C21H22FN3O4/c1-23(2)21(29)18-14(11-26)16-10-24-15(4-3-5-17(24)27)19(18)25(16)20(28)12-6-8-13(22)9-7-12/h3-9,14,16,18-19,26H,10-11H2,1-2H3/t14-,16-,18+,19+/m1/s1	CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=O)C=CC=C3[C@@H]1N2C(=O)C4=CC=C(C=C4)F)CO	399.416	BBMUHFCQMOUBDR-JZGRTCEGSA-N				lincs	LSM-12199;	;formula	C21H22FN3O4
chebi:105357				LSM-16720		InChI=1S/C26H36N2O4/c1-7-28(8-2)19-11-9-18(10-12-19)23-22(25(30)32-14-13-31-6)17(3)27-20-15-26(4,5)16-21(29)24(20)23/h9-12,23-24H,7-8,13-16H2,1-6H3	C26H36N2O4	KWJWIXOZKVIUOG-UHFFFAOYSA-N	CCN(CC)C1=CC=C(C=C1)C2C3C(=NC(=C2C(=O)OCCOC)C)CC(CC3=O)(C)C	440.576				lincs	LSM-16720;	;formula	C26H36N2O4
chebi:75068				trans-2-tetracosenoyl-CoA		1116.14000	trans-2-tetracosenoyl-coenzyme A	(E)-2-tetracosenoyl-CoA	UVJKZCSQLMWPMV-LQJAWXTISA-N	CCCCCCCCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h24-25,32-34,38-40,44,55-56H,4-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b25-24+/t34-,38-,39-,40+,44-/m1/s1	C45H80N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-tetracos-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	(E)-2-tetracosenoyl-coenzyme A		chebi:61910	chebi:50998		formula	C45H80N7O17P3S
chebi:66453				scutianthraquinone A		dimethyl 1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-[(2-methylbutanoyl)oxy]-9,10,10'-trioxo-9,9',10,10'-tetrahydro-2,9'-bianthracene-3',7-dicarboxylate	LUBCWELSQUOSLN-UHFFFAOYSA-N	CCC(C)C(=O)OC1(c2ccc3C(=O)c4cc(O)c(C(=O)OC)c(C)c4C(=O)c3c2O)c2cccc(O)c2C(=O)c2c(C)c(C(=O)OC)c(O)cc12	708.66360	InChI=1S/C39H32O13/c1-7-15(2)36(47)52-39(20-9-8-10-23(40)31(20)35(46)27-17(4)29(38(49)51-6)25(42)14-22(27)39)21-12-11-18-30(33(21)44)34(45)26-16(3)28(37(48)50-5)24(41)13-19(26)32(18)43/h8-15,40-42,44H,7H2,1-6H3	C39H32O13		chebi:37484	chebi:25248		cas	1160579-07-6;	;reaxys	19363282;	;formula	C39H32O13;	;pmid	19282186
chebi:39272				diphenoxybenzene		C18H14O2	diphenoxybenzene	1,1'-[phenylenebis(oxy)]dibenzene		chebi:35618		formula	C18H14O2
chebi:84827				1-[(9Z)-octadecenyl]-2-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine		C46H84NO7P	VJNPDLZENXBRLB-MQEDXBOASA-N	(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z)-octadec-9-en-1-yloxy]propyl 2-(trimethylammonio)ethyl phosphate	PC(O-18:1(9Z)/20:4(5Z,8Z,11Z,14Z))	PC(O-18:1/20:4)	InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,25,27,31,33,45H,6-13,15,17-19,24,26,28-30,32,34-44H2,1-5H3/b16-14-,22-20-,23-21-,27-25-,33-31-/t45-/m1/s1	CCCCCCCC\\C=C/CCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	794.13540		chebi:64445		formula	C46H84NO7P;	;lipid_maps_instance	LMGP01020157
chebi:65446				AS-186g		754.81810	COc1c(ccc2Oc3c(O)cc(C)cc3C(O)C(OC(=O)c12)c1cc(C)cc(O)c1C(=O)c1c(O)ccc(CC=C(C)C)c1O)C(CC(C)C)OC(C)=O	InChI=1S/C43H46O12/c1-20(2)9-10-25-11-13-29(45)35(37(25)48)39(50)34-27(16-22(5)18-30(34)46)42-38(49)28-17-23(6)19-31(47)40(28)54-32-14-12-26(33(15-21(3)4)53-24(7)44)41(52-8)36(32)43(51)55-42/h9,11-14,16-19,21,33,38,42,45-49H,10,15H2,1-8H3	C43H46O12	MQLUFEFCCDNPMA-UHFFFAOYSA-N		chebi:35618	chebi:22726	chebi:25000	chebi:47622		pmid	8119857;	;formula	C43H46O12
chebi:80373				glycitin		InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1	OZBAVEKZGSOMOJ-MIUGBVLSSA-N	Glycitein 7-O-glucoside	446.40410	3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside	C22H22O10	COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)occ(-c1ccc(O)cc1)c2=O		chebi:38756	chebi:22798	chebi:74630	chebi:38755		kegg	C16195;	;hmdb	HMDB02219;	;formula	C22H22O10;	;cas	40246-10-4;	;pmid	24872524	25209298;	;knapsack	C00010089;	;reaxys	4339336
chebi:29888		chebi:45067	chebi:8683		diphosphoric acid		mu-oxido-bis(dihydroxidooxidophosphorus)	Pyrophosphate	OP(O)(=O)OP(O)(O)=O	Diphosphorsaeure	H4O7P2	acide diphosphorique	1,5-dihydrido-2,4-dihydroxido-2,4-dioxido-1,3,5-trioxy-2,4-diphosphy-[5]catena	[(HO)2P(O)OP(O)(OH)2]	Diphosphoric acid	177.97508	PYROPHOSPHATE	XPPKVPWEQAFLFU-UHFFFAOYSA-N	Pyrophosphoric acid	Pyrophosphorsaeure	H4P2O7	InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)	diphosphoric acid				pdbechem	PPV;	;kegg	C00013;	;knapsack	C00019561;	;formula	H4O7P2;	;cas	2466-09-3;	;drugbank	DB04160;	;gmelin	82619;	;reaxys	3942075;	;ecmdb	ECMDB04142;	;pmid	6291941
chebi:83508				perfluorooctyl phosphate		C8H6F13O4P	InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)	3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl dihydrogen phosphate	FZTRDYSPWWJCOF-UHFFFAOYSA-N	444.08380	OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F				formula	C8H6F13O4P
chebi:38620				chlorferron		3-Chloro-7-hydroxy-4-methyl-2-benzopyrone	InChI=1S/C10H7ClO3/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-4,12H,1H3	7-Hydroxy-4-methyl-3-chlorocoumarin	C10H7ClO3	ODZHLDRQCZXQFQ-UHFFFAOYSA-N	Chlorferone	3-Chloro-4-methyl-7-hydroxycoumarin	210.61348	3-chloro-7-hydroxy-4-methyl-2H-chromen-2-one	Cc1c(Cl)c(=O)oc2cc(O)ccc12	3-chloro-7-hydroxy-4-methyl-2H-1-benzopyran-2-one				cas	6174-86-3;	;beilstein	156298;	;formula	C10H7ClO3
chebi:15434		chebi:29463	chebi:11322	chebi:10835		magnesium 13(1)-hydroxyprotoporphyrin 13-monomethyl ester		COC(=O)CC(O)c1c(C)c2=CC3=[N+]4C(=Cc5c(C=C)c(C)c6C=C7C(C)=C(CCC(O)=O)C8=[N+]7[Mg--]4(n56)n2c1=C8)C(C)=C3C=C	13(1)-Hydroxy-Mg-protoporphyrin IX 13-monomethyl ester	MVCDIAGKFJFPBB-JXBSUKTBSA-M	[7,12-diethenyl-18-(3-ethoxy-1-hydroxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-2-propanoato]magnesium(II)	InChI=1S/C35H35N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15,32,40H,1-2,10-11,16H2,3-7H3,(H2-,36,37,38,39,41,42);/q-1;+2/p-1/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;	614.97300	C35H34MgN4O5	13(1)-Hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester		chebi:36244	chebi:25248		beilstein	5715484;	;kegg	C11829;	;formula	C35H34MgN4O5
chebi:109041				7-(2-oxopropoxy)-3-phenyl-1-benzopyran-2-one		CC(=O)COC1=CC2=C(C=C1)C=C(C(=O)O2)C3=CC=CC=C3	QRWTUBWNGMPQJR-UHFFFAOYSA-N	C18H14O4	294.302	InChI=1S/C18H14O4/c1-12(19)11-21-15-8-7-14-9-16(13-5-3-2-4-6-13)18(20)22-17(14)10-15/h2-10H,11H2,1H3				lincs	LSM-20439;	;formula	C18H14O4
chebi:76208		chebi:76183		sodium sulfide (anhydrous)		sodium sulfuret	disodium monosulfide	disodium sulfide	78.04500	InChI=1S/2Na.S/q2*+1;-2	[Na+].[Na+].[S--]	sodium sulphide	sodium sulfide (anh.)	Na2S	GRVFOGOEDUUMBP-UHFFFAOYSA-N	anhydrous sodium sulfide	anh. sodium sulfide	sodium monosulfide				cas	1313-82-2;	;wikipedia	Sodium_sulfide;	;pmid	12793804	14848282	19810706;	;formula	Na2S;	;reaxys	11323291
chebi:77338				omega-10 unsaturated fatty acyl-CoA(4-)		n-10 UFA-CoA(4-)	C22H31N7O17P3SR	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O		chebi:77632		formula	C22H31N7O17P3SR
chebi:48555				levomedetomidine		200.27962	C13H16N2	CUHVIMMYOGQXCV-LLVKDONJSA-N	InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m1/s1	4-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole	C[C@@H](c1c[nH]cn1)c1cccc(C)c1C		chebi:48552		beilstein	5906876;	;formula	C13H16N2
chebi:61631				N-acetyl-beta-D-glucosaminide		N-acetyl-beta-D-glucosaminides	220.19990	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[*]	C8H14NO6R		chebi:28401		metacyc	BETA-ACETYLGLUCOSAMINIDE;	;formula	C8H14NO6R
chebi:132446				perfluorobutanesulfonic acid		FC-98	C(C(C(S(O)(=O)=O)(F)F)(F)F)(C(F)(F)F)(F)F	nonafluoro-1-butanesulfonic acid	nonafluorobutane-1-sulfonic acid	300.101	1-perfluorobutanesulfonic acid	perfluorobutane-1-sulfonic acid	JGTNAGYHADQMCM-UHFFFAOYSA-N	1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonic acid	nonafluorobutanesulfonic acid	InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)	PFBS	C4HF9O3S		chebi:132447		wikipedia	Perfluorobutanesulfonic_acid;	;formula	C4HF9O3S;	;cas	375-73-5;	;patent	WO2011093371;	;pmid	19059455	23441933	26889942	17917760	16433328	19429410	26780052	24238775	26610298	20451658	25268321	26360456;	;reaxys	1813588
chebi:110422				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		493.476	LHJCGFYIVQCPBG-UPSSIMKTSA-N	C24H26F3N3O5	InChI=1S/C24H26F3N3O5/c1-30(2)21(32)11-16-10-18-17-9-15(7-8-19(17)35-22(18)20(12-31)34-16)29-23(33)28-14-5-3-13(4-6-14)24(25,26)27/h3-9,16,18,20,22,31H,10-12H2,1-2H3,(H2,28,29,33)/t16-,18+,20-,22-/m0/s1	CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F				lincs	LSM-21870;	;formula	C24H26F3N3O5
chebi:122082				3-(2-oxo-2-thiophen-2-ylethyl)-1H-quinoxalin-2-one		InChI=1S/C14H10N2O2S/c17-12(13-6-3-7-19-13)8-11-14(18)16-10-5-2-1-4-9(10)15-11/h1-7H,8H2,(H,16,18)	C14H10N2O2S	C1=CC=C2C(=C1)NC(=O)C(=N2)CC(=O)C3=CC=CS3	QTHQCKXCYPEECX-UHFFFAOYSA-N	270.308				lincs	LSM-33525;	;formula	C14H10N2O2S
chebi:120261				N-[(2S,3S,6S)-6-[2-[[(2-fluorophenyl)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide		C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)C2=CC=CC=C2F)CO)NC(=O)C3=NC=CN=C3	C20H23FN4O4	NKWQDAXEZMPWOL-QANKJYHBSA-N	InChI=1S/C20H23FN4O4/c21-15-4-2-1-3-14(15)19(27)24-8-7-13-5-6-16(18(12-26)29-13)25-20(28)17-11-22-9-10-23-17/h1-4,9-11,13,16,18,26H,5-8,12H2,(H,24,27)(H,25,28)/t13-,16-,18+/m0/s1	402.420				lincs	LSM-31704;	;formula	C20H23FN4O4
chebi:103953				2-ethyl-N-phenyl-4-benzofuro[3,2-d]pyrimidinamine		InChI=1S/C18H15N3O/c1-2-15-20-16-13-10-6-7-11-14(13)22-17(16)18(21-15)19-12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,19,20,21)	VREFWGRWFUFDMN-UHFFFAOYSA-N	C18H15N3O	CCC1=NC2=C(C(=N1)NC3=CC=CC=C3)OC4=CC=CC=C42	289.332				lincs	LSM-15306;	;formula	C18H15N3O
chebi:101974				N-[(1R,3R,4aR,9aS)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C28H32N2O8	524.563	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	MOISLORHFJLABX-HXMVMFLPSA-N	InChI=1S/C28H32N2O8/c31-14-25-27-21(20-10-18(2-4-22(20)38-27)30-28(33)17-5-7-34-8-6-17)11-19(37-25)12-26(32)29-13-16-1-3-23-24(9-16)36-15-35-23/h1-4,9-10,17,19,21,25,27,31H,5-8,11-15H2,(H,29,32)(H,30,33)/t19-,21-,25-,27+/m1/s1				lincs	LSM-13335;	;formula	C28H32N2O8
chebi:2867				Asclepin		574.660	C31H42O10	OXKMZIABKYHLAR-SVDYBJNLSA-N	InChI=1S/C31H42O10/c1-16-10-25(39-17(2)33)31(36)27(38-16)40-23-12-19-4-5-22-21(29(19,15-32)13-24(23)41-31)6-8-28(3)20(7-9-30(22,28)35)18-11-26(34)37-14-18/h11,15-16,19-25,27,35-36H,4-10,12-14H2,1-3H3/t16-,19+,20-,21+,22-,23-,24-,25+,27+,28-,29-,30+,31+/m1/s1	C[C@@H]1C[C@H](OC(C)=O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1	Asclepin		chebi:38092		cas	36573-63-4;	;kegg	C08849;	;knapsack	C00003603;	;formula	C31H42O10
chebi:133580				N-hexanoylglycinate		N-hexanoylglycine(1-)	(hexanoylamino)acetate	C8H14NO3	N-hexanoylglycine anion	InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)/p-1	N-caproylglycinate	UPCKIPHSXMXJOX-UHFFFAOYSA-M	N(CC([O-])=O)C(CCCCC)=O	172.202		chebi:57670	chebi:35757		formula	C8H14NO3
chebi:48146				cyclotrisiloxane		[H][Si]1([H])O[Si]([H])([H])O[Si]([H])([H])O1	InChI=1S/H6O3Si3/c1-4-2-6-3-5-1/h4-6H2	138.30234	1,3,5,2,4,6-trioxatrisilinane	H6O3Si3	JJRDHFIVAPVZJN-UHFFFAOYSA-N				gmelin	745821;	;formula	H6O3Si3
chebi:111879				1-[(5S,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-chlorophenyl)urea		C26H33ClN4O5	VXDVHPQBGXHDCU-HOZJOUCCSA-N	517.018	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)C	InChI=1S/C26H33ClN4O5/c1-16-13-31(18(3)32)17(2)15-36-23-12-19(28-26(34)29-22-9-7-6-8-21(22)27)10-11-20(23)25(33)30(4)14-24(16)35-5/h6-12,16-17,24H,13-15H2,1-5H3,(H2,28,29,34)/t16-,17-,24-/m1/s1		chebi:24995		lincs	LSM-23292;	;formula	C26H33ClN4O5
chebi:129744				LSM-41295		InChI=1S/C26H32F3N3O5S/c1-5-6-19-7-12-24-22(13-19)37-23(17(2)14-32(18(3)16-33)38(24,35)36)15-31(4)25(34)30-21-10-8-20(9-11-21)26(27,28)29/h5-13,17-18,23,33H,14-16H2,1-4H3,(H,30,34)/t17-,18-,23+/m0/s1	C26H32F3N3O5S	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)C)[C@@H](C)CO	LTKMQPAAUJNDJU-IUKKYPGJSA-N	555.612				lincs	LSM-41295;	;formula	C26H32F3N3O5S
chebi:85398				alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo		4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->3)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranose	4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranose	C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O	N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->3)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosamine	InChI=1S/C35H57N5O21/c1-11-17(37-7-42)22(47)28(31(52)53-11)59-35-30(24(49)19(39-9-44)14(4)57-35)61-33-26(51)27(20(40-10-45)15(5)55-33)58-34-29(23(48)18(38-8-43)13(3)56-34)60-32-25(50)21(46)16(36-6-41)12(2)54-32/h6-35,46-52H,1-5H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)(H,40,45)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33-,34-,35-/m1/s1	AIJDATRLNIAFCU-XWDXWQALSA-N	883.84800	alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->3)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo	C35H57N5O21				pmid	26063236	25653412;	;formula	C35H57N5O21
chebi:79697				1,1-Diphenyl-2-(4-methoxyphenyl)propene		InChI=1S/C22H20O/c1-17(18-13-15-21(23-2)16-14-18)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,1-2H3	C22H20O	300.39360	DRHOGPTXUWEFCO-UHFFFAOYSA-N	COc1ccc(cc1)C(C)=C(c1ccccc1)c1ccccc1				kegg	C15179;	;formula	C22H20O
chebi:28169		chebi:1153	chebi:19635		2-hydroxycyclohexane-1-carbonyl-CoA		2-Hydroxycyclohexanecarbonyl-CoA	InChI=1S/C28H46N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-17,20-22,26,36,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t15?,16?,17-,20-,21-,22+,26-/m1/s1	2-hydroxycyclohexanecarboxyl-coenzyme A	2-Hydroxycyclohexane-1-carbonyl-CoA	2-Hydroxycyclohexane-1-carboxyl-CoA	2-hydroxycyclohexane-1-carbonyl-coenzyme A	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1O	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxycyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C28H46N7O18P3S	2-Hydroxycyclohexanecarboxyl-CoA	893.68850	OIFANTIHESWSAR-AZKLLKNGSA-N		chebi:20060		um-bbd_compid	c0216;	;kegg	C09812;	;formula	C28H46N7O18P3S
chebi:84061				tridecanoyl-CoA(4-)		959.83400	InChI=1S/C34H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-25(43)62-18-17-36-24(42)15-16-37-32(46)29(45)34(2,3)20-55-61(52,53)58-60(50,51)54-19-23-28(57-59(47,48)49)27(44)33(56-23)41-22-40-26-30(35)38-21-39-31(26)41/h21-23,27-29,33,44-45H,4-20H2,1-3H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-4/t23-,27-,28-,29+,33-/m1/s1	C34H56N7O17P3S	CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	TZKUYUHMJHEXOQ-QYIUPXBKSA-J		chebi:83139	chebi:77332		formula	C34H56N7O17P3S
chebi:40957		chebi:40950	chebi:39064		N,N-bis(2-hydroxyethyl)glycine		163.17176	Bicine	InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)	FSVCELGFZIQNCK-UHFFFAOYSA-N	OCCN(CCO)CC(O)=O	C6H13NO4	N,N-bis(2-hydroxyethyl)glycine	bicine buffer				wikipedia	Bicine;	;cas	150-25-4;	;pdbechem	BCN;	;hmdb	HMDB11727;	;gmelin	3532;	;formula	C6H13NO4	163.17176;	;beilstein	1769362;	;drugbank	DB03709;	;pmid	22002161;	;reaxys	1769362
chebi:101069				LSM-12441		VHVNEVJWYRMESY-BUEREQSYSA-N	487.591	InChI=1S/C29H33N3O4/c1-20-16-32(21(2)18-33)29(35)26-11-7-6-10-25(26)24-9-5-4-8-23(24)19-36-27(20)17-31(3)28(34)22-12-14-30-15-13-22/h4-15,20-21,27,33H,16-19H2,1-3H3/t20-,21+,27+/m1/s1	C29H33N3O4	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=CC=NC=C4)[C@@H](C)CO		chebi:25529		lincs	LSM-12441;	;formula	C29H33N3O4
chebi:64086				vanoxerine dihydrochloride		523.48500	1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazine dihydrochloride	GBR 12909 dihydrochloride	Vanoxerine hydrochloride	C28H34Cl2F2N2O	GBR12909 dihydrochloride	MIBSKSYCRFWIRU-UHFFFAOYSA-N	InChI=1S/C28H32F2N2O.2ClH/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23;;/h1-3,5-6,8-15,28H,4,7,16-22H2;2*1H	1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazinediium dichloride	Cl.Cl.Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1				cas	67469-78-7;	;reaxys	5696321;	;formula	C28H34Cl2F2N2O;	;pmid	8884229	10939577	7700571	10640288	16014753
chebi:52295				thionine		C12H10ClN3S	[Cl-].Nc1ccc2nc3ccc(N)cc3[s+]c2c1	Lauthsches violett	InChI=1S/C12H10N3S.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;/h1-6H,13-14H2;1H/q+1;/p-1	Lauth's Violet	Katalysin	3,7-diaminophenothiazin-5-ium chloride	Thionin	Cyanine	263.74600	C.I. 52000	ANRHNWWPFJCPAZ-UHFFFAOYSA-M				cas	581-64-6;	;beilstein	3921370;	;reaxys	3921370;	;formula	C12H10ClN3S
chebi:18009		chebi:21903	chebi:7424	chebi:13398		NADP(+)		XJLXINKUBYWONI-NNYOXOHSSA-O	beta-Nicotinamide adenine dinucleotide phosphate	InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	2'-O-phosphonoadenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}	oxidized nicotinamide-adenine dinucleotide phosphate	NADP	744.41322	TPN	Triphosphopyridine nucleotide	NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	C21H29N7O17P3	beta-nicotinamide adenine dinucleotide phosphate	NADP+	Nicotinamide adenine dinucleotide phosphate		chebi:13390	chebi:25523		cas	53-59-8;	;pdbechem	NAP;	;kegg	C00006;	;come	MOL000029;	;formula	C21H29N7O17P3;	;beilstein	3645734
chebi:128315				1-cyclohexyl-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C32H46N4O5	VLYSFBPSHIXFSY-IQLGONJTSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO	InChI=1S/C32H46N4O5/c1-22-18-36(23(2)21-37)31(38)17-25-16-27(34-32(39)33-26-8-6-5-7-9-26)12-15-29(25)41-30(22)20-35(3)19-24-10-13-28(40-4)14-11-24/h10-16,22-23,26,30,37H,5-9,17-21H2,1-4H3,(H2,33,34,39)/t22-,23-,30-/m1/s1	566.733				lincs	LSM-39870;	;formula	C32H46N4O5
chebi:110928				4-(dimethylamino)-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CNC	C28H48N4O5	520.706	SBFFLWUBRLNFSF-BILGYAHESA-N	InChI=1S/C28H48N4O5/c1-20-18-32(21(2)19-33)28(35)24-16-23(30-27(34)11-9-14-31(5)6)12-13-25(24)37-22(3)10-7-8-15-36-26(20)17-29-4/h12-13,16,20-22,26,29,33H,7-11,14-15,17-19H2,1-6H3,(H,30,34)/t20-,21-,22-,26+/m1/s1		chebi:24995		lincs	LSM-22372;	;formula	C28H48N4O5
chebi:73084				N-[(7,8-dihydropterin-6-yl)methyl]-4-(beta-D-ribofuranosyl)aniline 5'-phosphate		VNLUYZYZRAWLHI-NGFQHRJXSA-N	(1S)-1-(4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)-1,4-anhydro-5-O-phosphono-D-ribitol	InChI=1S/C18H23N6O8P/c19-18-23-16-12(17(27)24-18)22-10(6-21-16)5-20-9-3-1-8(2-4-9)15-14(26)13(25)11(32-15)7-31-33(28,29)30/h1-4,11,13-15,20,25-26H,5-7H2,(H2,28,29,30)(H4,19,21,23,24,27)/t11-,13-,14-,15+/m1/s1	482.38440	Nc1nc2NCC(CNc3ccc(cc3)[C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)=Nc2c(=O)[nH]1	C18H23N6O8P				metacyc	CPD-10766;	;formula	C18H23N6O8P;	;pmid	10426953
chebi:72732				3-amino-3-deoxy-D-glucopyranose(1+)		kanosamine(1+)	[NH3+][C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@H]1O	D-kanosamine(1+)	BQCCAEOLPYCBAE-CBPJZXOFSA-O	InChI=1S/C6H13NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6?/m1/s1	180.17910	kanosamine	3-ammonio-3-deoxy-D-glucopyranose	C6H14NO5		chebi:65296		formula	C6H14NO5
chebi:95547				N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)C4CCCCC4)[C@@H](C)CO	C29H39N3O5	InChI=1S/C29H39N3O5/c1-19-16-32(20(2)18-33)29(35)25-14-23(21-10-12-24(36-4)13-11-21)15-30-27(25)37-26(19)17-31(3)28(34)22-8-6-5-7-9-22/h10-15,19-20,22,26,33H,5-9,16-18H2,1-4H3/t19-,20+,26-/m1/s1	509.638	BHKYXVBLKIOFCQ-BVFVYWQFSA-N				lincs	LSM-6926;	;formula	C29H39N3O5
chebi:58911				delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside(1-)		C24H21O15	InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p-1/t16-,20-,21+,22-,24-/m1/s1	549.41450	FNFHDAUGLIPVPU-XQKZCQIMSA-M	delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside anion	O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O	7-hydroxy-5-oxido-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside		chebi:35757		formula	C24H21O15
chebi:30270		chebi:42162	chebi:30208	chebi:4729		E64		E-64	(2S,3S)-3-(N-{(S)-1-[N-(4-guanidinobutyl)carbamoyl]3-methylbutyl}carbamoyl)oxirane-2-carboxylic acid	LTLYEAJONXGNFG-DCAQKATOSA-N	CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(O)=O)C(=O)NCCCCNC(N)=N	E 64	C15H27N5O5	InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1	357.40558	(2S,3S)-3-[((1S)-1-{[4-(carbamimidamido)butyl]carbamoyl}-3-methylbutyl)carbamoyl]oxirane-2-carboxylic acid		chebi:35735	chebi:23931		wikipedia	E-64;	;cas	66701-25-5;	;pdbechem	E64;	;kegg	C01341;	;formula	C15H27N5O5	357.40558;	;beilstein	6666631;	;drugbank	DB04276
chebi:49840		chebi:49839	chebi:38936		purvalanol B		ZKDXRFMOHZVXSG-HNNXBMFYSA-N	2-chloro-4-{[2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}benzoic acid	2-chloro-4-{[2-{[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino}-9-isopropyl-9H-purin-6-yl]amino}benzoic acid	InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1	C20H25ClN6O3	CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c2ncn(C(C)C)c2n1	432.90384	PURVALANOL				beilstein	8653450;	;drugbank	DB02733;	;lincs	LSM-2923;	;pdbechem	PVB;	;formula	432.90384	C20H25ClN6O3
chebi:132722				N-arachidonoyl-gamma-aminobutyric acid		JKUDIEXTAYKJNX-DOFZRALJSA-N	N-arachidonoyl GABA	N-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-gamma-aminobutyric acid	N-[(5Z,8Z,11Z,14Z)-icosatetraenoyl]-gamma-aminobutanoic acid	N-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-gamma-aminobutanoic acid	4-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino}butanoic acid	NAGABA	389.572	N-arachidonoyl-gamma-aminobutanoic acid	InChI=1S/C24H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)25-22-19-21-24(27)28/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-22H2,1H3,(H,25,26)(H,27,28)/b7-6-,10-9-,13-12-,16-15-	C(C(O)=O)CCNC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O	C24H39NO3	Elmiric acid	N-[(5Z,8Z,11Z,14Z)-icosatetraenoyl]-gamma-aminobutyric acid		chebi:51569	chebi:29348		reaxys	8169253;	;pmid	17493578;	;formula	C24H39NO3;	;lipid_maps_instance	LMFA08020074
chebi:112230				N-[4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]cyclopropanecarboxamide		CC1=C(C(C(=O)N1)(C(F)(F)F)NC(=O)C2CC2)C#N	273.212	InChI=1S/C11H10F3N3O2/c1-5-7(4-15)10(9(19)16-5,11(12,13)14)17-8(18)6-2-3-6/h6H,2-3H2,1H3,(H,16,19)(H,17,18)	BPAVCFHQKIHUDI-UHFFFAOYSA-N	C11H10F3N3O2		chebi:51569		lincs	LSM-23642;	;formula	C11H10F3N3O2
chebi:129341				1-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-methoxyethanone		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)C(=O)COC)CC5=C(C=CC(=C5)F)F)CO	C28H33F2N3O4	InChI=1S/C28H33F2N3O4/c1-31-23-13-20(37-3)5-6-21(23)26-27(31)24(15-34)33(14-18-12-19(29)4-7-22(18)30)17-28(26)8-10-32(11-9-28)25(35)16-36-2/h4-7,12-13,24,34H,8-11,14-17H2,1-3H3/t24-/m1/s1	513.577	CEMVEAYQMYWLTK-XMMPIXPASA-N				lincs	LSM-40892;	;formula	C28H33F2N3O4
chebi:27896		chebi:10266	chebi:22409		alpha-D-mannosyldiacetylchitobiosyldiphosphodolichol		alpha-D-Mannosylchitobiosyldiphosphodolichol	alpha-D-mannosylchitobiosyldiphosphodolichol	C32H58N2O22P2(C5H8)n		chebi:18341		kegg	G10594	C04615;	;formula	C32H58N2O22P2(C5H8)n
chebi:8637				Pulverochromenol		326.387	Pulverochromenol	GTKAFJOQXBXVJD-UHFFFAOYSA-N	C20H22O4	CC(C)=CCc1c2OC(C)(C)C=Cc2cc2c1oc(CO)cc2=O	InChI=1S/C20H22O4/c1-12(2)5-6-15-18-13(7-8-20(3,4)24-18)9-16-17(22)10-14(11-21)23-19(15)16/h5,7-10,21H,6,11H2,1-4H3				cas	85394-12-3;	;kegg	C09031;	;knapsack	C00002443;	;formula	C20H22O4
chebi:24384				glycogens				chebi:37163		
chebi:117108				4-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)thio]-3-oxobutanoic acid ethyl ester		C15H16N2O3S	HVLNOCYDURSSHZ-UHFFFAOYSA-N	InChI=1S/C15H16N2O3S/c1-2-20-14(19)7-12(18)9-21-15-11(8-16)6-10-4-3-5-13(10)17-15/h6H,2-5,7,9H2,1H3	CCOC(=O)CC(=O)CSC1=NC2=C(CCC2)C=C1C#N	304.366		chebi:35683		lincs	LSM-28555;	;formula	C15H16N2O3S
chebi:129073				[(8S,9R,10R)-6-ethylsulfonyl-9-[4-[2-(2-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C24H29N3O3S/c1-2-31(29,30)26-15-5-6-16-27-22(17-26)24(23(27)18-28)20-11-8-19(9-12-20)10-13-21-7-3-4-14-25-21/h3-4,7-9,11-12,14,22-24,28H,2,5-6,15-18H2,1H3/t22-,23+,24-/m1/s1	439.572	CCS(=O)(=O)N1CCCCN2[C@H](C1)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C#CC4=CC=CC=N4	SVGNIWFXRRYTAB-TZRRMPRUSA-N	C24H29N3O3S				lincs	LSM-40625;	;formula	C24H29N3O3S
chebi:107459				N-cyclohexyl-3-(4-nitrophenyl)-N-(2-pyridinyl)-2-propenamide		InChI=1S/C20H21N3O3/c24-20(14-11-16-9-12-18(13-10-16)23(25)26)22(17-6-2-1-3-7-17)19-8-4-5-15-21-19/h4-5,8-15,17H,1-3,6-7H2	C20H21N3O3	351.400	C1CCC(CC1)N(C2=CC=CC=N2)C(=O)C=CC3=CC=C(C=C3)[N+](=O)[O-]	GMQINCPJVNSAKW-UHFFFAOYSA-N				lincs	LSM-18814;	;formula	C20H21N3O3
chebi:18377		chebi:12509	chebi:5156		N-formylkynurenine		2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid	236.22406	3-(2-formamidobenzoyl)alanine	Formylkynurenine	C11H12N2O4	BYHJHXPTQMMKCA-UHFFFAOYSA-N	[H]C(=O)Nc1ccccc1C(=O)CC(N)C(O)=O	N-formylkynurenine	InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)	N-Formylkynurenine		chebi:83925		cas	1022-31-7;	;kegg	C02406;	;formula	C11H12N2O4
chebi:52163				nile blue A		C.I. Basic Blue 12	InChI=1S/C20H20N3O.ClH/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;/h5-12H,3-4,21H2,1-2H3;1H/q+1;/p-1	Nile Blue AX	C20H20ClN3O	Cresol Fast Violet	C.I. 51180	Nile Blue chloride	Benzo(a)phenazoxonium, 5-amino-9-(diethylamino)-,chloride	Cresyl Fast Violet	5-amino-9-(diethylamino)benzo[a]phenoxazin-7-ium chloride	basic blue 12	NSC 146184	353.84500	Nile Blue	XJCPMUIIBDVFDM-UHFFFAOYSA-M	[Cl-].CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1				cas	2381-85-3;	;beilstein	3923952;	;pmid	25318019	25822232	25531897	25732579	24535380;	;formula	C20H20ClN3O;	;reaxys	3923952
chebi:117581				2-[(1S,3S,4aS,9aR)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		472.556	C1CC1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5	InChI=1S/C24H28N2O6S/c27-14-22-24-20(11-17(31-22)12-23(28)25-13-15-6-7-15)19-10-16(8-9-21(19)32-24)26-33(29,30)18-4-2-1-3-5-18/h1-5,8-10,15,17,20,22,24,26-27H,6-7,11-14H2,(H,25,28)/t17-,20-,22-,24+/m0/s1	C24H28N2O6S	UITZQDWRSZBATF-LGCHTUQSSA-N		chebi:35358		lincs	LSM-29030;	;formula	C24H28N2O6S
chebi:79664				Pregna-4,16-diene-3,11,20-trione		InChI=1S/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h6,10,15,17,19H,4-5,7-9,11H2,1-3H3/t15-,17-,19+,20-,21+/m0/s1	C21H26O3	CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	326.42930	IKTWAVWPFLQACH-RJQCYMMPSA-N		chebi:36885		kegg	C15146;	;formula	C21H26O3
chebi:6737				Mellitoxin		Mellitoxin	310.300	C15H18O7	InChI=1S/C15H18O7/c1-5(2)14(18)6-11(17)22-8(14)7(16)12(3)13(4-20-13)9-10(21-9)15(6,12)19/h6-10,16,18-19H,1,4H2,2-3H3/t6-,7+,8-,9+,10-,12-,13+,14+,15-/m0/s1	CC(=C)C1(O)[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2O	Hyenanchin	DWCJGLPGZULWPZ-XNLRVGGKSA-N		chebi:37581		cas	3484-46-6;	;kegg	C09502;	;knapsack	C00003324;	;formula	C15H18O7
chebi:80393				2',7-dihydroxy-4',5'-methylenedioxyisoflavone		298.24700	DMI	2-Hydroxypseudobaptigenin	7-hydroxy-3-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-4H-1-benzopyran-4-one	InChI=1S/C16H10O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-6,17-18H,7H2	C16H10O6	Oc1ccc2c(c1)occ(-c1cc3OCOc3cc1O)c2=O	WMDDXGLVVGBJSO-UHFFFAOYSA-N		chebi:38755		kegg	C16226;	;knapsack	C00000649;	;reaxys	1398467;	;formula	C16H10O6;	;lipid_maps_instance	LMPK12050082
chebi:5739				histrelin		histreline	L-pyroglutamyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-N(im)-benzyl-histidyl-L-leucyl-L-arginyl-L-proline ethylamide	HHXHVIJIIXKSOE-QILQGKCVSA-N	5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-N(tau)-benzyl-D-histidyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide	[(im-Bzl)-D-His(6),Pro(9)-NEt]-gonadotropin releasing hormone	CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1	1323.50240	histrelin	histrelinum	InChI=1S/C66H86N18O12/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71)/t47-,48-,49-,50-,51-,52-,53+,54-,55-/m0/s1	RWJ 17070	5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-1-benzyl-D-histidyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide	C66H86N18O12	histrelina	ORF 17070		chebi:25676		wikipedia	Histrelin;	;kegg	C07671	D02369;	;formula	C66H86N18O12;	;cas	76712-82-8;	;patent	US4244946;	;pmid	21851539	19956699	20329807	19920916;	;reaxys	4290557
chebi:113699				(2R,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		349.468	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CNC)[C@@H](C)CO	InChI=1S/C19H31N3O3/c1-13-11-22(14(2)12-23)19(24)9-15-8-16(21(4)5)6-7-17(15)25-18(13)10-20-3/h6-8,13-14,18,20,23H,9-12H2,1-5H3/t13-,14-,18-/m0/s1	C19H31N3O3	WYKJOBISBUCKND-DEYYWGMASA-N		chebi:23665		lincs	LSM-25131;	;formula	C19H31N3O3
chebi:77922				isopentenol		C5H10O	(E)-3-methylbut-1-en-1-ol	QVDTXNVYSHVCGW-ONEGZZNKSA-N	CC(C)\\C=C\\O	InChI=1S/C5H10O/c1-5(2)3-4-6/h3-6H,1-2H3/b4-3+	86.13230	(1E)-3-methylbut-1-en-1-ol		chebi:33823		reaxys	2424541;	;formula	C5H10O
chebi:115640				(4-chlorophenyl)-[5-(4-morpholinyl)-4-(2-pyridinyl)-2-thiophenyl]methanone		JESJJHJNIOQXKN-UHFFFAOYSA-N	InChI=1S/C20H17ClN2O2S/c21-15-6-4-14(5-7-15)19(24)18-13-16(17-3-1-2-8-22-17)20(26-18)23-9-11-25-12-10-23/h1-8,13H,9-12H2	384.881	C20H17ClN2O2S	C1COCCN1C2=C(C=C(S2)C(=O)C3=CC=C(C=C3)Cl)C4=CC=CC=N4		chebi:76224		lincs	LSM-27097;	;formula	C20H17ClN2O2S
chebi:105946				5,6-dichloro-1H-imidazo[4,5-b]pyrazine-2-carboxylic acid		YXRXEPZMAPZYMM-UHFFFAOYSA-N	InChI=1S/C6H2Cl2N4O2/c7-1-2(8)10-4-3(9-1)11-5(12-4)6(13)14/h(H,13,14)(H,9,10,11,12)	C12=C(N=C(C(=N1)Cl)Cl)N=C(N2)C(=O)O	C6H2Cl2N4O2	233.012				lincs	LSM-17307;	;formula	C6H2Cl2N4O2
chebi:129156				[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone		InChI=1S/C26H25FN2O3/c1-32-20-4-2-3-17(13-20)18-7-10-23-22(14-18)25-21(24(15-30)28-23)11-12-29(25)26(31)16-5-8-19(27)9-6-16/h2-10,13-14,21,24-25,28,30H,11-12,15H2,1H3/t21-,24+,25-/m0/s1	C26H25FN2O3	SNXJRGXCCHJEEZ-GPUOULLFSA-N	432.488	COC1=CC=CC(=C1)C2=CC3=C(C=C2)N[C@@H]([C@H]4[C@@H]3N(CC4)C(=O)C5=CC=C(C=C5)F)CO				lincs	LSM-40707;	;formula	C26H25FN2O3
chebi:66603				lycojapodine A		(5aR,6S,8R,9aS)-8-methylhexahydro-9a,6-(epoxyethano)-1,5a-propano-1-benzazepine-5,11(2H)-dione	QZNUIODTYIUAMN-KNPMLCFXSA-N	277.35870	C16H23NO3	(-)-lycojapodine A	[H][C@]12C[C@@H](C)C[C@@]3(OC(=O)C1)N1CCCC(=O)[C@]23CCC1	InChI=1S/C16H23NO3/c1-11-8-12-9-14(19)20-16(10-11)15(12)5-3-7-17(16)6-2-4-13(15)18/h11-12H,2-10H2,1H3/t11-,12+,15+,16+/m1/s1		chebi:25000	chebi:3992		pmid	20095616	19245240	22973823	22924746;	;formula	C16H23NO3;	;reaxys	23048623
chebi:61147		chebi:62800		ferroheme d1		haem d1	[(2E)-3-[(7R,12R)-18-(2-carboxyethyl)-7,12-bis(carboxymethyl)-3,7,12,17-tetramethyl-8,13-dioxo-7,8,12,13-tetrahydroporphyrin-2-yl-kappa(4)N(21),N(22),N(23),N(24)]prop-2-enoato(2-)]iron	YTCKFKAUGWIMPJ-FSQDTXDGSA-L	{3-[18-(2-carboxyethyl)-7,12-bis(carboxymethyl)-3,7,12,17-tetramethyl-8,13-dioxo-7,8,12,13-tetrahydroporphyrin-2-yl--kappa(4)N(21),N(22),N(23),N(24)]acrylato(2-)}iron	InChI=1S/C34H32N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h6,8-12H,5,7,13-14H2,1-4H3,(H6,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-2/b8-6+;/t33-,34-;/m1./s1	Cc1c(CCC(O)=O)c2C=c3c(\\C=C\\C(O)=O)c(C)c4=CC5=[N+]6C(=CC7=[N+]8C(=Cc1n2[Fe--]68n34)C(=O)[C@]7(C)CC(O)=O)C(=O)[C@]5(C)CC(O)=O	dioneheme	heme d1	710.46800	C34H30FeN4O10		chebi:46640	chebi:35742		pmid	15311934	3828288	7842855	3926768	19754882	20420837	3722163;	;formula	710.46800	C34H30FeN4O10
chebi:50010				4,4'-bis(\{4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl\}amino)stilbene-2,2'-disulfonic acid		C.I. Fluorescent brightening agent 28	4,4'-bis((4-(bis(2-hydroxyethyl)amino)-6-anilino-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulphonic acid	InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)	[H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S(O)(=O)=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S(O)(=O)=O	916.98424	Calcofluor White M2R	4,4'-bis((4-anilino-6-(bis(2-hydroxyethyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulfonic acid	4,4'-bis((4-anilino-6-(bis(2-hydroxyethyl)amino)-s-triazin-2-yl)amino)-2,2'-stilbenedisulfonic acid	CNGYZEMWVAWWOB-UHFFFAOYSA-N	2,2'-ethene-1,2-diylbis[5-({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonic acid]	Calcofluor M2R	C40H44N12O10S2		chebi:33551		beilstein	604239;	;cas	4404-43-7;	;pmid	3061981	11015407	2580370	7181601	17252623	15038150;	;formula	C40H44N12O10S2;	;reaxys	8385272
chebi:70945				N-heptacosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		DYXVLRHHFYHVHG-CKZWUANCSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	C49H99N2O6P	InChI=1S/C49H99N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-33-36-39-42-49(53)50-47(45-57-58(54,55)56-44-43-51(4,5)6)48(52)41-38-35-32-29-27-28-31-34-37-40-46(2)3/h38,41,46-48,52H,7-37,39-40,42-45H2,1-6H3,(H-,50,53,54,55)/b41-38+/t47-,48+/m0/s1	843.29390		chebi:70775		formula	C49H99N2O6P
chebi:3232				Butamifos		Butamifos	332.357	CCOP(=S)(NC(C)CC)Oc1cc(C)ccc1[N+]([O-])=O	InChI=1S/C13H21N2O4PS/c1-5-11(4)14-20(21,18-6-2)19-13-9-10(3)7-8-12(13)15(16)17/h7-9,11H,5-6H2,1-4H3,(H,14,21)	C13H21N2O4PS	Cremart	OEYOMNZEMCPTKN-UHFFFAOYSA-N				cas	36335-67-8;	;kegg	C11022;	;formula	C13H21N2O4PS
chebi:127001				(6S,7R,8R)-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		CLEQMQKIMXWXCD-GIFXNVAJSA-N	C25H27FN2O4S	CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F	470.558	InChI=1S/C25H27FN2O4S/c1-17(2)5-3-6-18-9-11-19(12-10-18)25-22-14-27(15-24(30)28(22)23(25)16-29)33(31,32)21-8-4-7-20(26)13-21/h4,7-13,17,22-23,25,29H,5,14-16H2,1-2H3/t22-,23+,25-/m1/s1				lincs	LSM-38564;	;formula	C25H27FN2O4S
chebi:94649				(2R,3S)-3-(1-oxonona-4,7-dienyl)-2-oxiranecarboxamide		CC=CCC=CCCC(=O)[C@@H]1[C@@H](O1)C(=O)N	223.269	InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/t10-,11-/m1/s1	C12H17NO3	GVEZIHKRYBHEFX-GHMZBOCLSA-N		chebi:32955		lincs	LSM-5629;	;formula	C12H17NO3
chebi:83471				terbutylazine-2-hydroxy		InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)	211.26420	4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-ol	C9H17N5O	OYTCZOJKXCTBHG-UHFFFAOYSA-N	CCNc1nc(O)nc(NC(C)(C)C)n1				reaxys	7809080;	;formula	C9H17N5O;	;pmid	24331056
chebi:130967				N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		HVZAAXCGJPPTNA-YZIHRLCOSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	C29H47N5O5	InChI=1S/C29H47N5O5/c1-20-17-34(21(2)19-35)28(37)24-16-23(30-27(36)12-9-15-32(3)4)13-14-25(24)39-26(20)18-33(5)29(38)31-22-10-7-6-8-11-22/h13-14,16,20-22,26,35H,6-12,15,17-19H2,1-5H3,(H,30,36)(H,31,38)/t20-,21+,26-/m1/s1	545.715				lincs	LSM-42515;	;formula	C29H47N5O5
chebi:129875				N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		403.516	InChI=1S/C22H33N3O4/c1-14-11-25(15(2)13-26)21(27)10-17-9-18(23-22(28)16-5-6-16)7-8-19(17)29-20(14)12-24(3)4/h7-9,14-16,20,26H,5-6,10-13H2,1-4H3,(H,23,28)/t14-,15-,20+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C)[C@@H](C)CO	C22H33N3O4	DQZQMUYWPNMKBM-AUSJPIAWSA-N				lincs	LSM-41426;	;formula	C22H33N3O4
chebi:111854				2-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	KMNKNOWYKUKVAH-TWOQFEAHSA-N	489.529	C23H34F3N3O5	InChI=1S/C23H34F3N3O5/c1-15-11-29(9-8-23(24,25)26)16(2)13-34-19-10-17(27-21(30)14-32-4)6-7-18(19)22(31)28(3)12-20(15)33-5/h6-7,10,15-16,20H,8-9,11-14H2,1-5H3,(H,27,30)/t15-,16-,20+/m0/s1		chebi:24995		lincs	LSM-23267;	;formula	C23H34F3N3O5
chebi:78808				(9Z)-hexacosenoate		(9Z)-hexacos-9-enoate	C26H49O2	(9Z)-hexacosenoate	393.66660	CCCCCCCCCCCCCCCC\\C=C/CCCCCCCC([O-])=O	InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h17-18H,2-16,19-25H2,1H3,(H,27,28)/p-1/b18-17-	WCVLVNLRVRJFLN-ZCXUNETKSA-M		chebi:78055		pmid	23175755;	;formula	C26H49O2
chebi:129470				LSM-41021		CC(C)NC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C=CC4=CC=CC=C4	C25H29N3O3	419.517	ZXHLHOGBZBVYND-AKFKNWHVSA-N	InChI=1S/C25H29N3O3/c1-17(2)26-25(31)27-14-21-24(22(16-29)28(21)23(30)15-27)20-12-10-19(11-13-20)9-8-18-6-4-3-5-7-18/h3-13,17,21-22,24,29H,14-16H2,1-2H3,(H,26,31)/t21-,22-,24+/m1/s1				lincs	LSM-41021;	;formula	C25H29N3O3
chebi:36632		chebi:10610	chebi:19782		o-toluic acid		2-methylbenzoic acid	o-Toluylic acid	2-toluic acid	C8H8O2	2-Methylbenzoic acid	Cc1ccccc1C(O)=O	Orthotoluic acid	ZWLPBLYKEWSWPD-UHFFFAOYSA-N	InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)	o-Toluic Acid	136.14792		chebi:25280		wikipedia	O-Toluic_acid;	;beilstein	1072103;	;kegg	C07215;	;hmdb	HMDB02340;	;formula	C8H8O2;	;cas	118-90-1;	;pmid	23608356	21793062	16012080;	;reaxys	1072103
chebi:58165				3',5'-cyclic AMP(1-)		adenosine 3',5'-phosphate	InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/p-1/t4-,6-,7-,10-/m1/s1	C10H11N5O6P	3',5'-cyclic AMP anion	328.19800	Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O	IVOMOUWHDPKRLL-KQYNXXCUSA-M	3',5'-cyclic AMP	adenosine 3',5'-cyclic monophosphate	adenosine 3',5'-cyclic monophosphate(1-)	adenosine 3',5'-cyclic monophosphate anion				reaxys	3720459;	;formula	C10H11N5O6P;	;pmid	7870042	7870041
chebi:77836				N-[omega-(acylyloxy)]acylsphin-4-enine		C21H38NO5R2	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)[*]OC(=O)C[*]		chebi:17761		pmid	16184366;	;formula	C21H38NO5R2
chebi:128244				(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-8-(3-pyridinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CN=CC=C3)[C@H](C)CO)C	BPESNTJMOWBTKP-CBGDNZLLSA-N	C23H32N4O3	412.526	InChI=1S/C23H32N4O3/c1-5-9-26(4)14-21-16(2)13-27(17(3)15-28)23(29)20-10-19(12-25-22(20)30-21)18-7-6-8-24-11-18/h6-8,10-12,16-17,21,28H,5,9,13-15H2,1-4H3/t16-,17-,21-/m1/s1				lincs	LSM-39799;	;formula	C23H32N4O3
chebi:117315				2-[(1S,3R,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		C28H35N3O6	InChI=1S/C28H35N3O6/c1-35-23-9-5-2-6-17(23)15-29-26(33)14-20-13-22-21-12-19(31-28(34)30-18-7-3-4-8-18)10-11-24(21)37-27(22)25(16-32)36-20/h2,5-6,9-12,18,20,22,25,27,32H,3-4,7-8,13-16H2,1H3,(H,29,33)(H2,30,31,34)/t20-,22+,25+,27-/m1/s1	DFSRPXMSRAMRJF-ISSPKVJFSA-N	509.595	COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5				lincs	LSM-28764;	;formula	C28H35N3O6
chebi:113323				3-fluoro-N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C22H32FN5O5S/c1-16-11-28(17(2)14-29)22(30)8-5-9-27-12-19(24-25-27)15-33-21(16)13-26(3)34(31,32)20-7-4-6-18(23)10-20/h4,6-7,10,12,16-17,21,29H,5,8-9,11,13-15H2,1-3H3/t16-,17-,21-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)N=N2)[C@H](C)CO	HYLLQKBLPQWSSO-CBGDNZLLSA-N	C22H32FN5O5S	497.585		chebi:24995		lincs	LSM-24734;	;formula	C22H32FN5O5S
chebi:68296				bunodosine 391		391.21900	BDS 391	C16H15BrN4O3	N-[(6-bromo-1H-indol-3-yl)acetyl]-L-histidine	LOMFXKXCWNVMLI-AWEZNQCLSA-N	InChI=1S/C16H15BrN4O3/c17-10-1-2-12-9(6-19-13(12)4-10)3-15(22)21-14(16(23)24)5-11-7-18-8-20-11/h1-2,4,6-8,14,19H,3,5H2,(H,18,20)(H,21,22)(H,23,24)/t14-/m0/s1	OC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1c[nH]c2cc(Br)ccc12		chebi:29347	chebi:84076		reaxys	21394584;	;formula	C16H15BrN4O3;	;pmid	21309590
chebi:81706				Dihydrokalafungin dihydroquinone form		DHKred	C[C@H]1O[C@H](CC(O)=O)Cc2c(O)c3cccc(O)c3c(O)c12	GBBQTBKHHWHZSJ-SFYZADRCSA-N	InChI=1S/C16H16O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17,20-21H,5-6H2,1H3,(H,18,19)/t7-,8+/m1/s1	304.29460	C16H16O6				kegg	C18360;	;formula	C16H16O6
chebi:46987		chebi:40820	chebi:10420		alpha-L-arabinopyranose		InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m0/s1	alpha-L-arabinopyranose	SRBFZHDQGSBBOR-QMKXCQHVSA-N	150.12990	O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O	ALPHA-L-ARABINOSE	C5H10O5		chebi:17535		pdbechem	ARA;	;kegg	C02604;	;formula	C5H10O5	150.12990;	;gmelin	1006485;	;beilstein	1722189;	;reaxys	1722189
chebi:91819				7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one		284.307	COC1=CC=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3)OC	C17H16O4	YAEYGSBLDUIDTP-UHFFFAOYSA-N	InChI=1S/C17H16O4/c1-19-12-5-3-11(4-6-12)16-10-15(18)14-8-7-13(20-2)9-17(14)21-16/h3-9,16H,10H2,1-2H3		chebi:25698		lincs	LSM-1732;	;formula	C17H16O4
chebi:112777				1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-triazolecarboxamide		432.436	YDUKNIBEXGVDSV-UHFFFAOYSA-N	InChI=1S/C21H20N8O3/c1-13-4-3-5-16(10-13)12-31-17-8-6-15(7-9-17)11-23-25-21(30)18-14(2)29(28-24-18)20-19(22)26-32-27-20/h3-11H,12H2,1-2H3,(H2,22,26)(H,25,30)	CC1=CC(=CC=C1)COC2=CC=C(C=C2)C=NNC(=O)C3=C(N(N=N3)C4=NON=C4N)C	C21H20N8O3		chebi:35618		lincs	LSM-24187;	;formula	C21H20N8O3
chebi:112906				2-[[2-[(ethoxycarbonylamino)-oxomethyl]-3-oxobut-1-enyl]amino]-3-thiophenecarboxylic acid methyl ester		340.353	CCOC(=O)NC(=O)C(=CNC1=C(C=CS1)C(=O)OC)C(=O)C	AYOZRXOYDTUEAA-UHFFFAOYSA-N	InChI=1S/C14H16N2O6S/c1-4-22-14(20)16-11(18)10(8(2)17)7-15-12-9(5-6-23-12)13(19)21-3/h5-7,15H,4H2,1-3H3,(H,16,18,20)	C14H16N2O6S		chebi:48436		lincs	LSM-24316;	;formula	C14H16N2O6S
chebi:62654				alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer		N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	(Gal)1 (GalNAc)1 (Glc)1 (LFuc)1 (Cer)1	1000.10900	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)NC([*])=O	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide	C45H79N2O22R	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4Glcbetal-1Cer	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-Glc-Cer		chebi:23075	chebi:24121		kegg	G00805;	;pmid	1373469;	;formula	C45H79N2O22R
chebi:62653				alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer		alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer	C65H112N3O37R	1527.58270	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide	Globo-A	alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	(Gal)3 (GalNAc)2 (Glc)1 (LFuc)1 (Cer)1	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide		chebi:24121	chebi:36640		kegg	G00474;	;pmid	1373469;	;formula	C65H112N3O37R
chebi:1734		chebi:11914	chebi:20254		4'-O-methylisoflavone		252.26470	4'-O-Methylisoflavone	4'-methoxyisoflavone	InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)14-10-19-15-5-3-2-4-13(15)16(14)17/h2-10H,1H3	COc1ccc(cc1)-c1coc2ccccc2c1=O	RIKPNWPEMPODJD-UHFFFAOYSA-N	3-(4-methoxyphenyl)-4H-chromen-4-one	C16H12O3		chebi:38756		beilstein	1288158;	;kegg	C03074;	;reaxys	1288158;	;formula	C16H12O3
chebi:124484				4-chloro-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		C28H33ClN4O5S	RTDBYDGQKCGXQZ-SEXOINJZSA-N	InChI=1S/C28H33ClN4O5S/c1-19-15-33(20(2)18-34)28(35)25-14-23(31-39(36,37)24-7-4-22(29)5-8-24)6-9-26(25)38-27(19)17-32(3)16-21-10-12-30-13-11-21/h4-14,19-20,27,31,34H,15-18H2,1-3H3/t19-,20-,27-/m1/s1	573.106	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO		chebi:35358		lincs	LSM-35926;	;formula	C28H33ClN4O5S
chebi:15582		chebi:183	chebi:18543	chebi:10857		(2R,3S)-2,3-dimethylmalic acid		162.14060	(2R,3S)-2,3-dimethylmalic acid	C[C@H](C(O)=O)[C@@](C)(O)C(O)=O	(2R,3S)-2,3-Dimethylmalate	WTIIULQJLZEHGZ-AWFVSMACSA-N	C6H10O5	(2R,3S)-2,3-dimethylmalate	(2R,3S)-2-hydroxy-2,3-dimethylbutanedioic acid	InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/t3-,6-/m1/s1		chebi:15590		kegg	C03652;	;pmid	527937	7141415;	;formula	C6H10O5;	;reaxys	1725262
chebi:122019				1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea		C15H20N2O3	SZYOOVNTPYBCFG-UHFFFAOYSA-N	276.331	InChI=1S/C15H20N2O3/c18-15(16-11-4-2-1-3-5-11)17-12-6-7-13-14(10-12)20-9-8-19-13/h6-7,10-11H,1-5,8-9H2,(H2,16,17,18)	C1CCC(CC1)NC(=O)NC2=CC3=C(C=C2)OCCO3				lincs	LSM-33462;	;formula	C15H20N2O3
chebi:125358				N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]acetamide		195.216	KAWMSLLRABYLGN-UHFFFAOYSA-N	C10H13NO3	InChI=1S/C10H13NO3/c1-7(12)11-6-10(14)8-2-4-9(13)5-3-8/h2-5,10,13-14H,6H2,1H3,(H,11,12)	CC(=O)NCC(C1=CC=C(C=C1)O)O				lincs	LSM-36832;	;formula	C10H13NO3
chebi:52597				6-[6-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-2-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-(1->4)-alpha-glucosaminyl]-2-acyl-1-phosphatidyl-1D-myo-inositol		C42H75N4O39P4R3	1383.94330	NCCP(O)(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](N)[C@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@H](O)[C@H](O)[C@@H](OC([*])=O)[C@@H]4OP(O)(=O)OCC(COC([*])=O)OC([*])=O)[C@@H](OP(O)(=O)CCN)[C@@H](O)[C@@H]3O)[C@@H](OP(O)(=O)CCN)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O		chebi:53060		formula	C42H75N4O39P4R3
chebi:33954				tagatose		C6H12O12				formula	C6H12O12
chebi:130102				N-ethyl-N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]methanesulfonamide		C17H26N2O5S	CCN(C[C@@H]1[C@@H]([C@@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C	370.465	JMXAVHBHXJKRLD-VYDXJSESSA-N	InChI=1S/C17H26N2O5S/c1-4-18(25(3,22)23)10-14-17(13-8-6-5-7-9-13)15(11-20)19(14)16(21)12-24-2/h5-9,14-15,17,20H,4,10-12H2,1-3H3/t14-,15+,17+/m1/s1				lincs	LSM-41652;	;formula	C17H26N2O5S
chebi:10124				zolmitriptan		311C90	InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1	ULSDMUVEXKOYBU-ZDUSSCGKSA-N	Zomig	zolmitriptan	287.35680	CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12	C16H21N3O2	zolmitriptanum	(4S)-4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one	4-[[3-(2-dimethylaminoethyl)-1H-indol-5-yl]methyl]oxazolidin-2-one				wikipedia	Zolmitriptan;	;beilstein	7415010;	;lincs	LSM-3208;	;kegg	C07218	D00415;	;formula	C16H21N3O2;	;cas	139264-17-8;	;drugbank	DB00315
chebi:51686				haematoxylin		hematoxyline	7,11b-dihydroindeno[2,1-c]chromene-3,4,6a,9,10(6H)-pentol	Oc1cc2CC3(O)COc4c(O)c(O)ccc4C3c2cc1O	InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2	Haematoxylin	Natural black 1	302.27876	C16H14O6	WZUVPPKBWHMQCE-UHFFFAOYSA-N	hematoxilina	C.I. 75290	hematoxylin	7,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol		chebi:26878		beilstein	91399;	;cas	17647-60-8;	;pmid	18411731	12751322	19579146	11677809;	;formula	C16H14O6;	;reaxys	91399
chebi:125812				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C33H47N5O9S2/c1-23-18-38(24(2)21-39)33(40)29-17-26(35-48(41,42)32-20-36(4)22-34-32)10-15-30(29)47-25(3)9-7-8-16-46-31(23)19-37(5)49(43,44)28-13-11-27(45-6)12-14-28/h10-15,17,20,22-25,31,35,39H,7-9,16,18-19,21H2,1-6H3/t23-,24-,25+,31-/m0/s1	C33H47N5O9S2	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC	SFUGSXPFEQWGAS-NBTLCYJSSA-N	721.888		chebi:24995		lincs	LSM-37380;	;formula	C33H47N5O9S2
chebi:101780				N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-1,3-benzodioxole-5-carboxamide		C22H25ClN2O7S	496.963	InChI=1S/C22H25ClN2O7S/c23-15-2-5-17(6-3-15)33(28,29)25-18-7-4-16(32-21(18)12-26)9-10-24-22(27)14-1-8-19-20(11-14)31-13-30-19/h1-3,5-6,8,11,16,18,21,25-26H,4,7,9-10,12-13H2,(H,24,27)/t16-,18+,21-/m1/s1	WVRHSCPXBJSNMQ-PLMTUMEDSA-N	C1C[C@@H]([C@H](O[C@H]1CCNC(=O)C2=CC3=C(C=C2)OCO3)CO)NS(=O)(=O)C4=CC=C(C=C4)Cl				lincs	LSM-13142;	;formula	C22H25ClN2O7S
chebi:31634				Fosfluconazole		386.25070	C13H13F2N6O4P	Fosfluconazole	GHJWNRRCRIGGIO-UHFFFAOYSA-N	InChI=1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24)	OP(O)(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F				cas	194798-83-9;	;kegg	D01429;	;formula	C13H13F2N6O4P
chebi:110016				N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		527.678	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@H]1CN(C)C(=O)CC3=CN=CC=C3)[C@@H](C)CO	InChI=1S/C28H37N3O5S/c1-20(2)8-6-9-23-11-12-27-25(14-23)36-26(21(3)17-31(22(4)19-32)37(27,34)35)18-30(5)28(33)15-24-10-7-13-29-16-24/h7,10-14,16,20-22,26,32H,8,15,17-19H2,1-5H3/t21-,22-,26-/m0/s1	HNBFIRYNWWOTHM-MCEYFSPLSA-N	C28H37N3O5S		chebi:35618		lincs	LSM-21443;	;formula	C28H37N3O5S
chebi:76233				2-linoleoyl-sn-glycero-3-phosphoethanolamine		477.57170	InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1	(2R)-1-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-3-hydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate	Lyso-PE(0:0/18:2omega6)	LPE(0:0/18:2)	Lysophosphatidylethanolamine(0:0/18:2omega6)	Lyso-PE(0:0/18:2)	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)O[C@H](CO)COP(O)(=O)OCCN	Lysophosphatidylethanolamine(18:2)	C23H44NO7P	Lysophosphatidylethanolamine(0:0/18:2)	LPE(18:2)	(9Z,12Z-octadecadienoyl)lysophosphatidylethanolamine	2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphoethanolamine	LPE(0:0/18:2omega6)	SVRBKLJIDJHADS-USWSLJGRSA-N	LysoPE(0:0/18:2(9Z,12Z))	2-linoleoyllysophosphatidylethanolamine	Lyso-PE(18:2)		chebi:28936	chebi:91296		hmdb	HMDB11477;	;reaxys	6159809;	;formula	C23H44NO7P
chebi:16831		chebi:11044	chebi:1524	chebi:391	chebi:20043	chebi:18746	chebi:43804		3-hydroxy-3-methylglutaric acid		meglutolum	Dicrotalic acid	162.14060	CC(O)(CC(O)=O)CC(O)=O	InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)	beta-Hydroxy-beta-methylglutaric acid	beta-hydroxy-beta-methylglutaric acid	3-Hydroxy-3-methylpentanedioic acid	3-HYDROXY-3-METHYL-GLUTARIC ACID	C6H10O5	(S)-Meglutol	(S)-3-Hydroxy-3-methylglutaric acid	NPOAOTPXWNWTSH-UHFFFAOYSA-N	meglutol	3-hydroxy-3-methylpentanedioic acid		chebi:35692	chebi:61355	chebi:26878		beilstein	1769194;	;pdbechem	MAH;	;kegg	D04897	C03761;	;hmdb	HMDB00355;	;formula	C6H10O5;	;cas	503-49-1;	;drugbank	DB04377;	;reaxys	1769194;	;metacyc	CPD-547;	;knapsack	C00001187;	;pmid	17941049	3063529	6083597	4717513	9658458	10916782
chebi:60441				Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0)		CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC	YIOXLZJXYRDBIN-CZJBKYDDSA-N	M(IP)2C-B' (C24)	1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-beta-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl hydrogen phosphate]	inositol phosphomannosylinositol phosphoceramide B' (C24)	1314.51020	M(IP)2C-2' (C24)	(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-beta-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate	inositol phosphomannosylinositol phosphoceramide B' (18:0/24:0)	C60H117NO25P2	InChI=1S/C60H117NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(63)59(76)61-40(41(62)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)38-81-87(77,78)86-58-54(74)50(70)49(69)53(73)57(58)84-60-55(75)45(65)44(64)43(83-60)39-82-88(79,80)85-56-51(71)47(67)46(66)48(68)52(56)72/h40-58,60,62-75H,3-39H2,1-2H3,(H,61,76)(H,77,78)(H,79,80)/t40-,41+,42?,43+,44+,45-,46-,47-,48+,49+,50+,51+,52+,53-,54+,55-,56-,57+,58+,60-/m0/s1		chebi:62682		pmid	12923229	18296751;	;formula	C60H117NO25P2
chebi:18012		chebi:24124	chebi:5190	chebi:42743		fumaric acid		Fumaric acid	Fumarsaeure	InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+	(2E)-but-2-enedioic acid	trans-Butenedioic acid	116.07220	C4H4O4	E297	VZCYOOQTPOCHFL-OWOJBTEDSA-N	FUMARIC ACID	trans-1,2-ethylenedicarboxylic acid	OC(=O)\\C=C\\C(O)=O	(E)-2-butenedioic acid	trans-but-2-enedioic acid	(2E)-2-butenedioic acid		chebi:22958		wikipedia	Fumaric_Acid;	;pdbechem	FUM;	;kegg	C00122	D02308;	;formula	C4H4O4;	;cas	110-17-8;	;metacyc	FUM;	;knapsack	C00001183;	;pmid	22217732	22113915	21414846	22516248	17439666;	;beilstein	605763;	;hmdb	HMDB00134;	;gmelin	49855;	;reaxys	605763
chebi:93056				4-(trifluoromethoxy)benzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		484.449	C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CC=C(C=C4)OC(F)(F)F	InChI=1S/C24H15F3N2O4S/c25-24(26,27)33-18-12-10-17(11-13-18)22(30)31-14-3-4-15-34-23-29-28-21(32-23)20-9-5-7-16-6-1-2-8-19(16)20/h1-2,5-13H,14-15H2	KOPCIFXZCOLPTQ-UHFFFAOYSA-N	C24H15F3N2O4S				lincs	LSM-3342;	;formula	C24H15F3N2O4S
chebi:124358				3-cyclohexyl-1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	InChI=1S/C25H40N4O6S/c1-17-14-29(18(2)16-30)24(31)13-19-12-21(27-36(4,33)34)10-11-22(19)35-23(17)15-28(3)25(32)26-20-8-6-5-7-9-20/h10-12,17-18,20,23,27,30H,5-9,13-16H2,1-4H3,(H,26,32)/t17-,18+,23+/m1/s1	C25H40N4O6S	524.675	FESXFJPCXHJRKN-STSQHVNTSA-N		chebi:35358		lincs	LSM-35800;	;formula	C25H40N4O6S
chebi:70802				CDP-3,6-dideoxy-alpha-D-glucose		cytidine 5'-[3-(3,6-dideoxy-alpha-D-ribo-hexopyranosyl) dihydrogen diphosphate]	CDP-3,6-dideoxy-D-glucose	CDPparatose	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O	533.31820	CDP-3,6-dideoxy-alpha-D-ribo-hexose	C15H25N3O14P2	InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7+,8-,9-,11-,12-,13-,14-/m1/s1	JHEDABDMLBOYRG-VZRUIPTFSA-N	CDP-alpha-D-paratose		chebi:17338		pmid	9538012;	;kegg	C03598;	;reaxys	8372562;	;formula	C15H25N3O14P2;	;metacyc	CDP-36-DIDEOXY-D-MANNOSE
chebi:75470				1-icosanoyl-2-oleoyl-sn-glycerol		651.05500	(2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl icosanoate	1-eicosanoyl-2-(9Z)-octadecenoyl-sn-glycerol	C41H78O5	InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,39,42H,3-17,19-20,22-38H2,1-2H3/b21-18-/t39-/m0/s1	DG (20:0/18:1(n-9)/0:0)	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC	OTBWOSZDBGKQNH-WRDQRZSUSA-N		chebi:17815		formula	C41H78O5
chebi:132112				sodium thiosulfate		InChI=1S/2Na.H2O3S2/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2	Na2O3S2	[Na+].S(=O)([O-])([S-])=O.[Na+]	sodium thiosulfate (anhydrous)	anhydrous sodium thiosulfate	Sodium oxide sulfide	disodium sulfurothioate	Sodium thiosulphate	Disodium thiosulfate	Thiosulfuric acid, disodium salt	AKHNMLFCWUSKQB-UHFFFAOYSA-L	158.110	Sodium hyposulfite				cas	7772-98-7;	;wikipedia	Sodium_thiosulfate;	;pmid	26623950	26871829	27051974	26723482	26799451	27094188	26269005	27163355	26494591	26856696;	;formula	Na2O3S2;	;reaxys	11323704
chebi:115573				2,4-difluorobenzoic acid [2-(cyclopropylamino)-2-oxoethyl] ester		YNOIPTRKOYGMCT-UHFFFAOYSA-N	C12H11F2NO3	C1CC1NC(=O)COC(=O)C2=C(C=C(C=C2)F)F	InChI=1S/C12H11F2NO3/c13-7-1-4-9(10(14)5-7)12(17)18-6-11(16)15-8-2-3-8/h1,4-5,8H,2-3,6H2,(H,15,16)	255.218		chebi:36054		lincs	LSM-27030;	;formula	C12H11F2NO3
chebi:6406				Lemobiline		243.302	CC1c2c(OC1(C)C)n(C)c1ccccc1c2=O	C15H17NO2	Lemobiline	BXTFNWWMVUHWQA-UHFFFAOYSA-N	InChI=1S/C15H17NO2/c1-9-12-13(17)10-7-5-6-8-11(10)16(4)14(12)18-15(9,2)3/h5-9H,1-4H3				cas	26126-76-1;	;kegg	C10705;	;knapsack	C00002179;	;formula	C15H17NO2
chebi:51396				dinitrobenzene		dinitrobenzene	C6H4N2O4	Dinitrobenzol				wikipedia	Dinitrobenzene;	;formula	C6H4N2O4
chebi:106330				(2S)-2-[(4S,5S)-8-bromo-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C15H23BrN2O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CNC)[C@@H](C)CO	JDNCUSTXITVPAM-COPLHBTASA-N	InChI=1S/C15H23BrN2O4S/c1-10-8-18(11(2)9-19)23(20,21)15-5-4-12(16)6-13(15)22-14(10)7-17-3/h4-6,10-11,14,17,19H,7-9H2,1-3H3/t10-,11-,14+/m0/s1	407.324		chebi:35618		lincs	LSM-17690;	;formula	C15H23BrN2O4S
chebi:83600				(S)-fluazifop		C1(=CC=C(N=C1)OC2=CC=C(C=C2)O[C@H](C(O)=O)C)C(F)(F)F	InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/t9-/m0/s1	C15H12F3NO4	327.256	YUVKUEAFAVKILW-VIFPVBQESA-N	(2S)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid		chebi:83598		formula	C15H12F3NO4
chebi:127733				1-[[(2S,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		434.573	InChI=1S/C23H38N4O4/c1-15(2)24-23(30)26(7)13-21-16(3)12-27(17(4)14-28)22(29)11-18-10-19(25(5)6)8-9-20(18)31-21/h8-10,15-17,21,28H,11-14H2,1-7H3,(H,24,30)/t16-,17+,21-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	C23H38N4O4	RCIJUMNSSGEJFF-LLGFUMIMSA-N		chebi:23665		lincs	LSM-39290;	;formula	C23H38N4O4
chebi:60287				1-oleoyl phosphatidylethanolamine		1-oleoylphosphatidylethanolamine	monooleoylphosphatidylethanolamine	CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(O)COP(O)(=O)OCCN	InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-	PYVRVRFVLRNJLY-KTKRTIGZSA-N	479.58760	monooleoyl phosphatidylethanolamine	MOPE	C23H46NO7P		chebi:16038		beilstein	2484858;	;pmid	2112249;	;formula	C23H46NO7P;	;lipid_maps_instance	LMGP02050006
chebi:90225				rubitecan		rubitecan	C20H15N3O6	9-nitrocamptothecin	InChI=1S/C20H15N3O6/c1-2-20(26)13-7-16-17-10(8-22(16)18(24)12(13)9-29-19(20)25)6-11-14(21-17)4-3-5-15(11)23(27)28/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1	9-nitro-20(S)-camptothecin	[N+]([O-])(=O)C=1C2=CC=3CN4C(C=5COC([C@](C5C=C4C3N=C2C=CC1)(O)CC)=O)=O	393.350	Orathecin	VHXNKPBCCMUMSW-FQEVSTJZSA-N	rubitecanum	Camptogen	9-nitro-(20S)-camptothecin	9-NC	(4S)-4-ethyl-4-hydroxy-10-nitro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione	RFS 2000		chebi:18946	chebi:26878		wikipedia	Rubitecan;	;kegg	D04031;	;formula	C20H15N3O6;	;cas	91421-42-0;	;pmid	16370935	21191594	26487893	11901310	26004006	23873658	15122081	25445521	24549232	10200331	23934323	21695227	15357630;	;reaxys	5365063
chebi:30305		chebi:29645	chebi:12607		N-methylanthraniloyl-CoA		DYCZFHXLKCLDQL-SXQYHYLKSA-N	N-Methylanthraniloyl-CoA	C29H43N8O17P3S	S-[2-(methylamino)benzoyl]-coenzyme A	3'-phosphoadenosine 5'-{3-[3-hydroxy-2,2-dimethyl-4-({3-[(2-{[2-(methylamino)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	900.68272	N-methylanthraniloyl-coenzyme A	InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/t18-,21-,22-,23+,27-/m1/s1	N-methylanthranilyl-coenzyme A	N-methylanthranilyl-CoA	CNc1ccccc1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:61940		kegg	C12092;	;reaxys	11032524;	;formula	C29H43N8O17P3S;	;pmid	17165930	11054106	15680984
chebi:26674				organosilanetriol		silanetriols	RSi(OH)3	organosilanetriols				formula	RSi(OH)3
chebi:125512				(2S)-2-amino-3-(2,4-dihydroxyphenyl)propanoic acid		C1=CC(=C(C=C1O)O)C[C@@H](C(=O)O)N	UTIMIHJZXIJZKZ-ZETCQYMHSA-N	197.188	InChI=1S/C9H11NO4/c10-7(9(13)14)3-5-1-2-6(11)4-8(5)12/h1-2,4,7,11-12H,3,10H2,(H,13,14)/t7-/m0/s1	C9H11NO4				lincs	LSM-37021;	;formula	C9H11NO4
chebi:62224				(-)-7-epi-alpha-selinene		OZQAPQSEYFAMCY-SOUVJXGZSA-N	204.35110	InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15+/m0/s1	(-)-7-epi-alpha-selinene	C15H24	(2S,4aR,8aR)-4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene	[H][C@@]12C[C@H](CC[C@@]1(C)CCC=C2C)C(C)=C	7betaH-eudesma-3,11-diene				reaxys	2501575;	;formula	C15H24;	;pmid	9548829
chebi:120931				N-(5-methyl-2-phenyl-3-pyrazolyl)-2-phenoxyacetamide		LUOCXXDTDABFKK-UHFFFAOYSA-N	C18H17N3O2	CC1=NN(C(=C1)NC(=O)COC2=CC=CC=C2)C3=CC=CC=C3	307.347	InChI=1S/C18H17N3O2/c1-14-12-17(21(20-14)15-8-4-2-5-9-15)19-18(22)13-23-16-10-6-3-7-11-16/h2-12H,13H2,1H3,(H,19,22)				lincs	LSM-32374;	;formula	C18H17N3O2
chebi:96792				1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)N=N2)[C@@H](C)CO	526.553	InChI=1S/C24H33F3N6O4/c1-16-11-33(17(2)14-34)22(35)8-5-9-32-12-20(29-30-32)15-37-21(16)13-31(3)23(36)28-19-7-4-6-18(10-19)24(25,26)27/h4,6-7,10,12,16-17,21,34H,5,8-9,11,13-15H2,1-3H3,(H,28,36)/t16-,17-,21+/m0/s1	C24H33F3N6O4	QOPMKJNNAFOQDN-XGHQBKJUSA-N		chebi:24995		lincs	LSM-8171;	;formula	C24H33F3N6O4
chebi:16085		chebi:22101	chebi:9812		UDP-alpha-D-galacturonic acid		HDYANYHVCAPMJV-GXNRKQDOSA-N	uridine 5'-[3-(alpha-D-galactopyranuronosyl) dihydrogen diphosphate]	uridine 5'-(alpha-D-galactopyranosyluronic acid pyrophosphate)	C15H22N2O18P2	UDP-D-galacturonate	UDPgalacturonate	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	580.28538	InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8-,9-,10-,11+,12-,14-/m1/s1		chebi:13488		cas	50722-58-2;	;kegg	C00617	G11110;	;knapsack	C00007237;	;formula	C15H22N2O18P2
chebi:15661		chebi:10947	chebi:275		(2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid		C7H8O6	(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid	188.13482	MRNZYUAGJLJQAM-DUXPYHPUSA-N	InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/b4-2+	(E)-2-(Methoxycarbonylmethyl)butenedioate	COC(=O)C\\C(=C/C(O)=O)C(O)=O	(2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid		chebi:35692	chebi:25248		pdbechem	T8N;	;kegg	C11515;	;formula	C7H8O6
chebi:129096				[(1R)-1'-ethylsulfonyl-7-methoxy-2-(4-methylphenyl)sulfonyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		CCS(=O)(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)S(=O)(=O)C5=CC=C(C=C5)C	C26H33N3O6S2	547.690	QUZRCXDMVHPMHI-QHCPKHFHSA-N	InChI=1S/C26H33N3O6S2/c1-4-36(31,32)28-13-11-26(12-14-28)17-29(37(33,34)20-8-5-18(2)6-9-20)23(16-30)25-24(26)21-10-7-19(35-3)15-22(21)27-25/h5-10,15,23,27,30H,4,11-14,16-17H2,1-3H3/t23-/m0/s1				lincs	LSM-40647;	;formula	C26H33N3O6S2
chebi:93401				4-(trifluoromethylthio)benzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CC=C(C=C4)SC(F)(F)F	InChI=1S/C24H15F3N2O3S2/c25-24(26,27)34-18-12-10-17(11-13-18)22(30)31-14-3-4-15-33-23-29-28-21(32-23)20-9-5-7-16-6-1-2-8-19(16)20/h1-2,5-13H,14-15H2	500.516	JAVHEOIOLMWJCB-UHFFFAOYSA-N	C24H15F3N2O3S2				lincs	LSM-3790;	;formula	C24H15F3N2O3S2
chebi:68028				Leosibirone A		C22H32O6	InChI=1S/C22H32O6/c1-13-17(24)18(25)19-20(3,4)16(28-14(2)23)7-9-21(19,5)22(13,26)10-6-15-8-11-27-12-15/h8,11-13,16,18-19,25-26H,6-7,9-10H2,1-5H3/t13-,16-,18-,19+,21+,22-/m1/s1	RWOAGXCXGZWXLF-VCOBGZKZSA-N	392.48590	[H][C@@]12[C@H](O)C(=O)[C@@H](C)[C@](O)(CCc3ccoc3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C	3alpha-acetoxy-15,16-epoxy-6beta,9alpha-dihydroxylabda-13(16),14-dien-7-one				pmid	21375312;	;formula	C22H32O6
chebi:87455				alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		Gala1-4Galb1-4GlcNAcb1-2Mana1-6(Gala1-4Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	C74H124N4O56	alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	1965.76960	MEDGRMFZAHBEJG-KYEDUMIDSA-N	alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	InChI=1S/C74H124N4O56/c1-16(89)75-31-40(98)55(24(9-83)115-64(31)113)126-65-32(76-17(2)90)41(99)58(27(12-86)120-65)129-72-54(112)61(132-74-63(47(105)38(96)23(8-82)119-74)134-67-34(78-19(4)92)43(101)57(26(11-85)122-67)128-71-53(111)49(107)60(29(14-88)124-71)131-69-51(109)45(103)36(94)21(6-80)117-69)39(97)30(125-72)15-114-73-62(46(104)37(95)22(7-81)118-73)133-66-33(77-18(3)91)42(100)56(25(10-84)121-66)127-70-52(110)48(106)59(28(13-87)123-70)130-68-50(108)44(102)35(93)20(5-79)116-68/h20-74,79-88,93-113H,5-15H2,1-4H3,(H,75,89)(H,76,90)(H,77,91)(H,78,92)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48-,49-,50-,51-,52-,53-,54+,55-,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69-,70+,71+,72+,73+,74-/m1/s1	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose				pmid	25568069;	;formula	C74H124N4O56
chebi:80556				N,N-Didesmethyltamoxifen		CC\\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN)cc1	343.46140	InChI=1S/C24H25NO/c1-2-23(19-9-5-3-6-10-19)24(20-11-7-4-8-12-20)21-13-15-22(16-14-21)26-18-17-25/h3-16H,2,17-18,25H2,1H3/b24-23-	MCJKBWHDNUSJLW-VHXPQNKSSA-N	C24H25NO				cas	80234-20-4;	;kegg	C16548;	;formula	C24H25NO
chebi:105944				2-(3-benzamidophenoxy)acetic acid		C15H13NO4	XQOLKPHCFBYWFN-UHFFFAOYSA-N	C1=CC=C(C=C1)C(=O)NC2=CC(=CC=C2)OCC(=O)O	271.269	InChI=1S/C15H13NO4/c17-14(18)10-20-13-8-4-7-12(9-13)16-15(19)11-5-2-1-3-6-11/h1-9H,10H2,(H,16,19)(H,17,18)		chebi:22702		lincs	LSM-17305;	;formula	C15H13NO4
chebi:101298				N-[(2S,4aR,12aR)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NC5=CC(=CC=C5)OC	C29H35N3O7	537.605	VRPVHEJOGHTQDQ-FBILRYNDSA-N	InChI=1S/C29H35N3O7/c1-32-24-8-7-22(16-27(33)30-19-4-3-5-21(14-19)36-2)39-26(24)17-38-25-9-6-20(15-23(25)29(32)35)31-28(34)18-10-12-37-13-11-18/h3-6,9,14-15,18,22,24,26H,7-8,10-13,16-17H2,1-2H3,(H,30,33)(H,31,34)/t22-,24+,26-/m0/s1		chebi:13248		lincs	LSM-12664;	;formula	C29H35N3O7
chebi:126687				N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide		C25H36N2O5S	InChI=1S/C25H36N2O5S/c1-17-14-27(18(2)16-28)33(30,31)24-12-11-21(19-7-4-5-8-19)13-22(24)32-23(17)15-26(3)25(29)20-9-6-10-20/h7,11-13,17-18,20,23,28H,4-6,8-10,14-16H2,1-3H3/t17-,18+,23-/m0/s1	476.631	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4CCC4)[C@H](C)CO	OORKZMYQCAZRNE-IXFSTUDKSA-N		chebi:35618		lincs	LSM-38250;	;formula	C25H36N2O5S
chebi:90118				tricosanoyl-CoA(4-)		GBAQBZWAXMYXRJ-IDCBOFBBSA-J	tricosanoyl-CoA	C23-CoA(4-)	C44H76N7O17P3S	1100.100	InChI=1S/C44H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(53)72-28-27-46-34(52)25-26-47-42(56)39(55)44(2,3)30-65-71(62,63)68-70(60,61)64-29-33-38(67-69(57,58)59)37(54)43(66-33)51-32-50-36-40(45)48-31-49-41(36)51/h31-33,37-39,43,54-55H,4-30H2,1-3H3,(H,46,52)(H,47,56)(H,60,61)(H,62,63)(H2,45,48,49)(H2,57,58,59)/p-4/t33-,37-,38-,39+,43-/m1/s1	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	tricosanoyl-coenzyme A(4-)		chebi:77332		formula	C44H76N7O17P3S
chebi:122418				2-[(2R,5S,6S)-5-[[2-(dimethylamino)-1-oxoethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(4-methoxyphenyl)methyl]acetamide		393.478	C20H31N3O5	AFXALTHXBUYGQN-FGTMMUONSA-N	InChI=1S/C20H31N3O5/c1-23(2)12-20(26)22-17-9-8-16(28-18(17)13-24)10-19(25)21-11-14-4-6-15(27-3)7-5-14/h4-7,16-18,24H,8-13H2,1-3H3,(H,21,25)(H,22,26)/t16-,17+,18-/m1/s1	CN(C)CC(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CC(=O)NCC2=CC=C(C=C2)OC		chebi:22475		lincs	LSM-33861;	;formula	C20H31N3O5
chebi:89989				PC(P-16:0/22:4(7Z,10Z,13Z,16Z))		GPCho(16:0/22:4)	PC(38:4)	PC(16:0/22:4w6)	Phosphatidylcholine(16:0/22:4)	PC aa C38:4	Phosphatidylcholine(38:4)	DQZNSYOOQMCBDC-PZVMGWTJSA-N	C(C(CO/C=C\\CCCCCCCCCCCCCC)OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(16:0/22:4w6)	PC(16:0/22:4n6)	Lecithin	C46H84NO7P	PC(16:0/22:4)	GPCho(38:4)	794.137	[2-({2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(1Z)-hexadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,27,29,38,41,45H,6-13,15,17-19,21,23,26,28,30-37,39-40,42-44H2,1-5H3/b16-14-,22-20-,25-24-,29-27-,41-38-	GPCho(16:0/22:4w6)	Phosphatidylcholine(16:0/22:4n6)	GPCho(16:0/22:4n6)	1-(1-Enyl-palmitoyl)-2-adrenoyl-sn-glycero-3-phosphocholine		chebi:36313		hmdb	HMDB11226;	;pmid	24023812;	;formula	C46H84NO7P
chebi:17231		chebi:41602	chebi:19988	chebi:11771	chebi:1476		m-cresol		3-phenylphenol	Cc1cccc(O)c1	108.13780	3-Hydroxytoluene	3-Cresol	m-Cresol	M-CRESOL	RLSSMJSEOOYNOY-UHFFFAOYSA-N	meta-cresol	m-Kresol	3-methylphenol	metacresol	m-methylphenol	InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3	1-hydroxy-3-methylbenzene	C7H8O		chebi:25399		wikipedia	M-cresol;	;um-bbd_compid	c0282;	;pdbechem	CRS;	;kegg	C01467	D04951;	;formula	C7H8O;	;cas	108-39-4;	;metacyc	CPD-112;	;pmid	15687000	23190556;	;beilstein	506719;	;hmdb	HMDB02048;	;gmelin	101411;	;drugbank	DB01776;	;reaxys	506719
chebi:120641				3-[[4,6-bis(4-morpholinyl)-1,3,5-triazin-2-yl]amino]-3-(2-chlorophenyl)propanoic acid ethyl ester		CCOC(=O)CC(C1=CC=CC=C1Cl)NC2=NC(=NC(=N2)N3CCOCC3)N4CCOCC4	476.957	KZBGGLZPIXJGLN-UHFFFAOYSA-N	InChI=1S/C22H29ClN6O4/c1-2-33-19(30)15-18(16-5-3-4-6-17(16)23)24-20-25-21(28-7-11-31-12-8-28)27-22(26-20)29-9-13-32-14-10-29/h3-6,18H,2,7-15H2,1H3,(H,24,25,26,27)	C22H29ClN6O4				lincs	LSM-32083;	;formula	C22H29ClN6O4
chebi:120325				1-[2-[(2S,5R,6R)-5-[[(3-chloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-(3,5-dimethyl-4-isoxazolyl)urea		465.931	CC1=C(C(=NO1)C)NC(=O)NCC[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC(=CC=C3)Cl	LEANCKNBHBEQEG-KSZLIROESA-N	C21H28ClN5O5	InChI=1S/C21H28ClN5O5/c1-12-19(13(2)32-27-12)26-20(29)23-9-8-16-6-7-17(18(11-28)31-16)25-21(30)24-15-5-3-4-14(22)10-15/h3-5,10,16-18,28H,6-9,11H2,1-2H3,(H2,23,26,29)(H2,24,25,30)/t16-,17+,18-/m0/s1				lincs	LSM-31768;	;formula	C21H28ClN5O5
chebi:51869				alpha-diketone		alpha-diketones		chebi:46640		
chebi:126868				1-[(2R,3R)-2-(hydroxymethyl)-6-[oxo(2-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone		C20H21N3O3	351.400	InChI=1S/C20H21N3O3/c1-14(25)23-17(11-24)18(15-7-3-2-4-8-15)20(23)12-22(13-20)19(26)16-9-5-6-10-21-16/h2-10,17-18,24H,11-13H2,1H3/t17-,18+/m0/s1	VFSMDQOZXWCDPD-ZWKOTPCHSA-N	CC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=N3)C4=CC=CC=C4)CO				lincs	LSM-38431;	;formula	C20H21N3O3
chebi:127268				(2S)-2-[(4R,5S)-8-(1-cyclohexenyl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C25H38N2O4S/c1-18-14-27(19(2)17-28)32(29,30)25-12-11-22(21-7-5-4-6-8-21)13-23(25)31-24(18)16-26(3)15-20-9-10-20/h7,11-13,18-20,24,28H,4-6,8-10,14-17H2,1-3H3/t18-,19+,24-/m1/s1	C25H38N2O4S	JGNQIWALOVNPJK-YDIMBITNSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO	462.647		chebi:35618		lincs	LSM-38828;	;formula	C25H38N2O4S
chebi:52775				UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid		DZOGQXKQLXAPND-ACRSNYEWSA-N	C17H25N3O18P2	uridine 5-{3-[2-(acetylamino)-2-deoxy-D-glucopyranosyluronic acid] dihydrogen diphosphate}	InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8-,9-,10-,11+,12-,13+,14-,16?/m1/s1	621.33720	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O		chebi:35262		kegg	C04573;	;formula	C17H25N3O18P2
chebi:10015				vobasine		C21H24N2O3	3-oxovobasan-17-oic acid, methyl ester	COC(=O)[C@@H]1[C@@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1\\C(CN2C)=C/C	Vobasine	TYPMTMPLTVSOBU-XJHWFDBESA-N	methyl 3-oxovobasan-17-oate	InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14-,17-,19-/m0/s1	352.42690		chebi:25248	chebi:3992	chebi:76224		beilstein	95955;	;kegg	C09253;	;formula	C21H24N2O3;	;cas	2134-83-0;	;patent	US2007232588;	;pmid	21353756	17265301	5654925	4021514	17404903	19525111;	;knapsack	C00001786
chebi:67775				(+)-4-Acetoxymarilzallene		(2R,3S)-5-Bromo-1-{(2R,3R,5Z,8R)-3-chloro-8-[(1E)-1-propen-1-yl]-3,4,7,8-tetrahydro-2H-oxocin-2-yl}-3,4-pentadien-2-yl acetate	C17H22BrClO3	InChI=1S/C17H22BrClO3/c1-3-7-14-8-4-5-10-16(19)17(22-14)12-15(9-6-11-18)21-13(2)20/h3-5,7,9,11,14-17H,8,10,12H2,1-2H3/b5-4-,7-3+/t6?,14-,15-,16+,17+/m0/s1	389.71200	C\\C=C\\[C@H]1C\\C=C/C[C@@H](Cl)[C@@H](C[C@@H](OC(C)=O)C=C=CBr)O1	BUAQGGUCIOVTOG-RWVYZSKESA-N				chemspider	27026675;	;pmid	21338119;	;formula	C17H22BrClO3
chebi:76231				2-oleoyl-sn-glycero-3-phosphoethanolamine		LysoPE(18:1)	Lysophosphatidylethanolamine(0:0/18:1omega9)	2-(9Z)-octadecenoyl-sn-glycero-3-phosphoethanolamine	C23H46NO7P	NOVZJYYJYIFXJC-MZMPXXGTSA-N	Lysophosphatidylethanolamine(18:1)	2-oleoyllysophosphatidylethanolamine	(2R)-1-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate	LPE(0:0/18:1omega9)	Lyso-PE(18:1)	Lyso-PE(0:0/18:1)	479.58760	(9Z-octadecenoyl)-lysophosphatidylethanolamine	LPE(0:0/18:1)	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](CO)COP(O)(=O)OCCN	InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1	LPE(18:1)	Lyso-PE(0:0/18:1omega9)	Lysophosphatidylethanolamine(0:0/18:1)	LysoPE(0:0/18:1(9Z))		chebi:28936	chebi:64575		hmdb	HMDB11476;	;formula	C23H46NO7P
chebi:63762				2,3-dipalmitoyl-1-alpha-D-galactosyl-sn-glycerol		2,3-di-O-palmitoyl-1-O-(alpha-D-galactosyl)-sn-glycerol	2,3-di-O-hexadecanoyl-1-O-(alpha-D-galactopyranosyl)-sn-glycerol	(2R)-3-(alpha-D-galactopyranosyloxy)propane-1,2-diyl dihexadecanoate	C41H78O10	DFUALJIUMYYHRG-SBGOVMDRSA-N	1-O-alpha-D-Galp-2,3-di-O-Pal-sn-GRO	1-alpha-D-galactosyl-2,3-dipalmitoyl-sn-glycerol	InChI=1S/C41H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-42,45-47H,3-33H2,1-2H3/t34-,35+,38-,39-,40+,41-/m0/s1	CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	2,3-di-O-hexadecanoyl-1-O-(alpha-D-galactosyl)-sn-glycerol	2,3-dihexadecanoyl-1-alpha-D-galactosyl-sn-glycerol	731.05200	2,3-di-O-palmitoyl-1-O-(alpha-D-galactopyranosyl)-sn-glycerol		chebi:63763		reaxys	21669290;	;formula	C41H78O10;	;pmid	21601180
chebi:42492		chebi:37916	chebi:42524	chebi:42488		fluorescin		334.32216	OC(=O)c1ccccc1C1c2ccc(O)cc2Oc2cc(O)ccc12	C20H14O5	fluorescin	2-(3,6-dihydroxyxanthen-9-yl)benzoic acid	2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid	InChI=1S/C20H14O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,19,21-22H,(H,23,24)	MURGITYSBWUQTI-UHFFFAOYSA-N				cas	518-44-5;	;drugbank	DB07764;	;pdbechem	FLU;	;beilstein	316067;	;formula	C20H14O5	334.32216
chebi:31353				carbinoxamine maleate		C20H23ClN2O5	GVNWHCVWDRNXAZ-BTJKTKAUSA-N	p-carbinoxamine maleate	2-(p-chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine maleate	OC(=O)\\C=C/C(O)=O.CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1	InChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-	2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine (2Z)-but-2-enedioate	406.86000	2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine maleate	paracarbinoxamine maleate				cas	3505-38-2;	;drugbank	DB00748;	;kegg	D01336;	;beilstein	6557352;	;formula	C20H23ClN2O5
chebi:30651				hexakis(pyridine)iron(2+)		JQENBGDGOUSDIO-UHFFFAOYSA-N	InChI=1S/6C5H5N.Fe/c6*1-2-4-6-5-3-1;/h6*1-5H;/q;;;;;;+2	C1=CC=[N](C=C1)[Fe++]([N]1=CC=CC=C1)([N]1=CC=CC=C1)([N]1=CC=CC=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1	C30H30FeN6	[Fe(py)6](2+)	[FePy6](2+)	hexakis(pyridine)iron(II)	hexakis(pyridine)iron(2+)	530.44464				gmelin	163407;	;molbase	225;	;formula	C30H30FeN6
chebi:35930		chebi:60301	chebi:62106		alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp		2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-D-galactopyranose	GalNAcalpha1-3(Fucalpha-2)Galbeta	alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-D-Galp	Atri	GalNAc-alpha1,3(Fuc-alpha1,2)Gal	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-D-Gal	2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-D-galactopyranose	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-D-galactose	alpha-D-N-acetylgalactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-D-galactose	alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp	GalNAcalpha1->3(LFucalpha1->2)Gal	529.48960	C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	C20H35NO15	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-D-galactopyranose	alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-D-Gal	InChI=1S/C20H35NO15/c1-5-10(25)14(29)15(30)20(32-5)36-17-16(12(27)8(4-23)33-18(17)31)35-19-9(21-6(2)24)13(28)11(26)7(3-22)34-19/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12-,13+,14+,15-,16-,17+,18?,19+,20-/m0/s1	A-tri	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-D-galactose	alpha-L-fucosyl-(1->2)-[alpha-D-N-acetylgalactosaminyl-(1->3)]-D-galactose	HUMHYXGDUOGHTG-HEZXSMHISA-N				beilstein	6026899;	;pmid	15864747	1373469	2713870	19913595	7688662	17991151	16133833;	;formula	C20H35NO15	529.48960;	;reaxys	6026899
chebi:114914				2-(phenylmethyl)benzoic acid [2-[4-(difluoromethylthio)anilino]-2-oxoethyl] ester		427.466	InChI=1S/C23H19F2NO3S/c24-23(25)30-19-12-10-18(11-13-19)26-21(27)15-29-22(28)20-9-5-4-8-17(20)14-16-6-2-1-3-7-16/h1-13,23H,14-15H2,(H,26,27)	C1=CC=C(C=C1)CC2=CC=CC=C2C(=O)OCC(=O)NC3=CC=C(C=C3)SC(F)F	C23H19F2NO3S	ZUAFFQHNJXBZDL-UHFFFAOYSA-N				lincs	LSM-26377;	;formula	C23H19F2NO3S
chebi:61566				L-alanyl-D-glutamic acid		218.20720	VYZAGTDAHUIRQA-CRCLSJGQSA-N	InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5+/m0/s1	L-Ala-D-Glu	C8H14N2O5	L-Ala-D-Glu-OH	C[C@H](N)C(=O)N[C@H](CCC(O)=O)C(O)=O	L-Alanyl-D-glutaminsaeure	L-alanyl-D-glutamic acid		chebi:46761		reaxys	1728478;	;formula	C8H14N2O5
chebi:97029				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	YAZCQYURBLEIHO-AWVRMFGXSA-N	InChI=1S/C29H39N5O3/c1-22-17-33(23(2)20-35)29(36)10-7-15-34-27(16-30-31-34)21-37-28(22)19-32(3)18-24-11-13-26(14-12-24)25-8-5-4-6-9-25/h4-6,8-9,11-14,16,22-23,28,35H,7,10,15,17-21H2,1-3H3/t22-,23+,28-/m1/s1	505.653	C29H39N5O3		chebi:24995		lincs	LSM-8408;	;formula	C29H39N5O3
chebi:133126				4-androstene-3beta,17beta-diol disulfate(2-)		androst-4-ene-3beta,17beta-diyl disulfate	UWPTUYJASNIIJM-LOVVWNRFSA-L	C1[C@@]2([C@@]([C@@]3(C(=C[C@@H](OS([O-])(=O)=O)CC3)C1)C)(CC[C@@]4([C@H](CC[C@@]24[H])OS([O-])(=O)=O)C)[H])[H]	448.554	C19H28O8S2	InChI=1S/C19H30O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h11,13-17H,3-10H2,1-2H3,(H,20,21,22)(H,23,24,25)/p-2/t13-,14-,15-,16-,17-,18-,19-/m0/s1	(3beta,17beta)-androst-4-ene-3,17-diyl disulfate		chebi:133123		formula	C19H28O8S2
chebi:62851				7,8-didehydro-17beta-estradiol		17beta-Dihydroequilin	270.36610	InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3/t14-,16+,17+,18+/m1/s1	NLLMJANWPUQQTA-UBDQQSCGSA-N	[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])C1=CCc1cc(O)ccc21	7-dehydro-17beta-estradiol	estra-1(10),2,4,7-tetraene-3,17beta-diol	C18H22O2	beta-Dihydroequilin	Estra-1,3,5(10),7-tetraene-3,17beta-diol				cas	3563-27-7;	;kegg	C14485;	;reaxys	3034482;	;formula	C18H22O2;	;pmid	8077320	7460819	17110114	15436498	7495708	8874807	8288704	2031858	13321954	19772289	11907935	7940618	9357533	11812141
chebi:130437				N-[[(2S,3S,4R)-4-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylmethanesulfonamide		375.487	C19H25N3O3S	RQHYYUNNBVLCKA-QYZOEREBSA-N	CN(C[C@@H]1[C@@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C	InChI=1S/C19H25N3O3S/c1-21(26(2,24)25)13-17-19(15-8-4-3-5-9-15)18(14-23)22(17)12-16-10-6-7-11-20-16/h3-11,17-19,23H,12-14H2,1-2H3/t17-,18+,19+/m1/s1				lincs	LSM-41986;	;formula	C19H25N3O3S
chebi:68749				sch 210972		[H][C@]1(C)C[C@@H](C)C[C@@]2([H])C=C[C@]([H])([C@@H](\\C(O)=C3\\C(=O)N[C@H](C[C@@](C)(O)C(O)=O)C3=O)[C@]12[H])C(\\C)=C\\C	(2R)-3-{(2R)-4-[{(1S,2R,4aS,6R,8S,8aR)-2-[(2E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl}(hydroxy)methylidene]-3,5-dioxopyrrolidin-2-yl}-2-hydroxy-2-methylpropanoic acid	445.54850	AVZATKWNGXCSDN-FRNHIKLPSA-N	InChI=1S/C25H35NO6/c1-6-13(3)16-8-7-15-10-12(2)9-14(4)18(15)19(16)22(28)20-21(27)17(26-23(20)29)11-25(5,32)24(30)31/h6-8,12,14-19,28,32H,9-11H2,1-5H3,(H,26,29)(H,30,31)/b13-6+,22-20-/t12-,14+,15-,16+,17-,18-,19-,25-/m1/s1	C25H35NO6		chebi:74223	chebi:33823	chebi:25384		pmid	16872138	17827664;	;formula	C25H35NO6
chebi:117730				1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C29H42N4O5	526.669	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CNC	HNFJEPMYRFFBAZ-JLFWUPFSSA-N	InChI=1S/C29H42N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,34H,8-10,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21+,22-,27+/m0/s1		chebi:24995		lincs	LSM-29179;	;formula	C29H42N4O5
chebi:70961				histidine methyl ester		BXRMEWOQUXOLDH-UHFFFAOYSA-N	COC(=O)C(N)Cc1cnc[nH]1	169.18110	InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)	C7H11N3O2	methyl histidinate	methyl 2-amino-3-(1H-imidazol-5-yl)propanoate		chebi:24599	chebi:25248	chebi:46874		reaxys	957974;	;formula	C7H11N3O2;	;pmid	22770225
chebi:62534				alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp		HBKSMVTUOLTAQD-YSYUSCPJSA-N	alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galctose	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	InChI=1S/C34H58N2O25/c1-8-17(43)23(49)24(50)33(53-8)61-29-28(60-31-15(35-9(2)41)22(48)18(44)11(4-37)55-31)21(47)14(7-40)57-34(29)58-26-16(36-10(3)42)32(56-13(6-39)19(26)45)59-27-20(46)12(5-38)54-30(52)25(27)51/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,34-/m0/s1	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	C34H58N2O25	ALe(d)	Fucalpha1->2(GalNAcalpha1->3)Galbeta1->3GlcNAcbeta1->3D-Galbeta	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal	894.82270				pmid	2446741;	;formula	C34H58N2O25
chebi:6912				alpha-methyl-L-tyrosine		InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1	alpha-methyl-L-tyrosine	(-)-alpha-Methyl-L-tyrosine	C[C@](N)(Cc1ccc(O)cc1)C(O)=O	(S)-alpha-Methyltyrosine	alpha-methyl-p-tyrosine	alpha-Methyltyrosine	Metyrosine	metirosine	L-alpha-Methyltyrosine	metirosinum	alpha-methyl-L-p-tyrosine	195.21510	NHTGHBARYWONDQ-JTQLQIEISA-N	alpha-methyl-para-tyrosine	C10H13NO3	metirosina	Methyltyrosine		chebi:83822		wikipedia	Metirosine;	;kegg	D00762	C07921;	;formula	C10H13NO3;	;cas	672-87-7;	;drugbank	DB00765;	;reaxys	2368400
chebi:107918				3-[(2-fluorophenyl)methyl]-N-[3-(methylthio)phenyl]-1,3-diazinane-1-carbothioamide		InChI=1S/C19H22FN3S2/c1-25-17-8-4-7-16(12-17)21-19(24)23-11-5-10-22(14-23)13-15-6-2-3-9-18(15)20/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H,21,24)	CSC1=CC=CC(=C1)NC(=S)N2CCCN(C2)CC3=CC=CC=C3F	OPOAZAFXRMLGBM-UHFFFAOYSA-N	375.529	C19H22FN3S2				lincs	LSM-19295;	;formula	C19H22FN3S2
chebi:131448				beta-D-Man-(1->2)-beta-D-Man-(1->2)-D-Man		InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17+,18+/m1/s1	beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-D-mannopyranose	C1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	UQBIAGWOJDEOMN-WHFFQBEVSA-N	beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-D-Manp	C18H32O16	beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-D-mannose	504.438				kegg	G01381;	;formula	C18H32O16
chebi:68055				protuboxepin A		InChI=1S/C22H23N3O3/c1-3-14(2)18-19-24-21-16(11-7-8-12-28-21)22(27)25(19)17(20(26)23-18)13-15-9-5-4-6-10-15/h4-12,14,17-18H,3,13H2,1-2H3,(H,23,26)/t14?,17-,18+/m1/s1	377.43630	(8R,11S)-8-benzyl-11-(butan-2-yl)-10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione	CCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)n2c1nc1OC=CC=Cc1c2=O	UOBOWSHNMYJJFQ-QIWLAUOQSA-N	C22H23N3O3		chebi:37407	chebi:24995		reaxys	21548696;	;formula	C22H23N3O3;	;pmid	21366228
chebi:64206				bromochloroacetic acid		C2H2BrClO2	chlorobromoacetic acid	GEHJBWKLJVFKPS-UHFFFAOYSA-N	BrCH(Cl)CO2H	bromo(chloro)acetic acid	BrCH(Cl)COOH	InChI=1S/C2H2BrClO2/c3-1(4)2(5)6/h1H,(H,5,6)	bromochloroethanoic acid	173.39300	OC(=O)C(Cl)Br		chebi:25384		cas	5589-96-8;	;kegg	C19212;	;pmid	12830896	12075119	18075178	19340096	10910985	20839218	15686870;	;formula	C2H2BrClO2;	;reaxys	1720556
chebi:35629				naphthylacetic acid		naphthalenylacetic acid	C12H10O2		chebi:25384		formula	C12H10O2
chebi:73829				Asp-Lys		alpha-aspartyllysine	DK	aspartyllysine	C10H19N3O5	Alpha-Aspartyl-lysine	L-alpha-aspartyl-L-lysine	L-Asp-L-Lys	OAMLVOVXNKILLQ-BQBZGAKWSA-N	261.27500	InChI=1S/C10H19N3O5/c11-4-2-1-3-7(10(17)18)13-9(16)6(12)5-8(14)15/h6-7H,1-5,11-12H2,(H,13,16)(H,14,15)(H,17,18)/t6-,7-/m0/s1	NCCCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O	L-alpha-Asp-L-Lys		chebi:46761		cas	5891-51-0;	;hmdb	HMDB04987;	;reaxys	2470578;	;formula	C10H19N3O5
chebi:59911				N-formylmaleamate		(2Z)-4-formamido-4-oxobut-2-enoate	N-formylmaleamate anion	N-formylmaleamate	InChI=1S/C5H5NO4/c7-3-6-4(8)1-2-5(9)10/h1-3H,(H,9,10)(H,6,7,8)/p-1/b2-1-	142.08960	[O-]C(=O)\\C=C/C(=O)NC=O	HSKSAKBZUITULZ-UPHRSURJSA-M	(Z)-4-formamido-4-oxobut-2-enoate	C5H4NO4		chebi:35757		beilstein	11657932;	;pmid	18678916;	;formula	C5H4NO4
chebi:98973				N-[(4S,7R,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3OC	483.601	ZMJDYVBEASXUEV-UYXZNNOOSA-N	C27H37N3O5	InChI=1S/C27H37N3O5/c1-18-14-30(15-21-9-7-8-10-24(21)33-5)19(2)17-35-25-12-11-22(28-20(3)31)13-23(25)27(32)29(4)16-26(18)34-6/h7-13,18-19,26H,14-17H2,1-6H3,(H,28,31)/t18-,19+,26-/m1/s1		chebi:24995		lincs	LSM-10352;	;formula	C27H37N3O5
chebi:67544				Verrucamide D		CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](C)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)N(C)C1=O)C(C)C)C(C)C)C(C)C)C(C)C	InChI=1S/C66H110N14O18/c1-32(2)47-63(95)77(18)44(31-82)61(93)78(19)52(37(11)12)58(90)69-42(30-81)56(88)72-50(35(7)8)64(96)76(17)43(27-41-25-23-22-24-26-41)57(89)68-29-46(86)71-48(33(3)4)65(97)79(20)53(39(14)83)60(92)74-51(36(9)10)66(98)80(21)54(40(15)84)59(91)73-49(34(5)6)62(94)75(16)38(13)55(87)67-28-45(85)70-47/h22-26,32-40,42-44,47-54,81-84H,27-31H2,1-21H3,(H,67,87)(H,68,89)(H,69,90)(H,70,85)(H,71,86)(H,72,88)(H,73,91)(H,74,92)/t38-,39-,40-,42+,43-,44+,47+,48+,49+,50+,51+,52+,53+,54+/m1/s1	HRWLTBUENCFLGG-RBQVGXDUSA-N	1387.66260	Cyclo(N-methyl-D-alanylglycyl-L-valyl-N-methyl-L-seryl-N-methyl-L-valyl-L-seryl-L-valyl-N-methyl-D-phenylalanylglycyl-L-valyl-N-methyl-L-threonyl-L-valyl-N-methyl-L-threonyl-L-valyl)	C66H110N14O18		chebi:16670		pmid	21539317;	;formula	C66H110N14O18
chebi:31334				(E)-caffeyl alcohol		3,4-dihydroxycinnamyl alcohol	InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2/b2-1+	OC\\C=C\\c1ccc(O)c(O)c1	(E)-caffeyl alcohol	Caffeyl alcohol	ZCKDCRKBURQZPT-OWOJBTEDSA-N	C9H10O3	4-[(1E)-3-hydroxyprop-1-en-1-yl]benzene-1,2-diol	166.17390		chebi:86071		pmid	14745009;	;formula	C9H10O3;	;reaxys	2042377
chebi:36203		chebi:9739	chebi:35031		trioxilin A3		8,11,12-Teta	InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1	8,11R,12S-triOH 5c9t14c-C20:3	(5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoic acid	(8,11R,12S)-OH 5c9t14t-C20:3	354.48096	C20H34O5	8,11R,12S-triOH 5c9t14c-20:3	(5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyeicosa-5,9,14-trienoic acid	(5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid	Trioxilin A3	WPLPEZUSILBTGP-CIQDQOFUSA-N	CCCCC\\C=C/C[C@H](O)[C@H](O)\\C=C\\C(O)C\\C=C/CCCC(O)=O	(8,11R,12S)-OH 5c9t14t-20:3		chebi:36201		cas	68860-46-8;	;kegg	C14809;	;pmid	12909703	9540966;	;formula	C20H34O5;	;lipid_maps_instance	LMFA03090002
chebi:102478				N-[(5R,6S,9R)-8-[(4-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C27H34FN3O5	DLQPGZNWCDDUSB-RHGYRFJNSA-N	InChI=1S/C27H34FN3O5/c1-6-25(32)29-21-11-12-22-23(13-21)36-16-18(3)31(26(33)19-7-9-20(28)10-8-19)14-17(2)24(35-5)15-30(4)27(22)34/h7-13,17-18,24H,6,14-16H2,1-5H3,(H,29,32)/t17-,18+,24-/m0/s1	499.575	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CC=C(C=C3)F)C)OC)C		chebi:24995		lincs	LSM-13828;	;formula	C27H34FN3O5
chebi:106909				1-cyclohexyl-3-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C30H50N4O5	546.743	InChI=1S/C30H50N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h14-15,17,21-24,28,35H,6-13,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22-,23-,28+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C	VUABGABXFJSUSX-KKQCDPINSA-N		chebi:24995		lincs	LSM-18263;	;formula	C30H50N4O5
chebi:129753				(1R,2aS,8bS)-N-(2,5-difluorophenyl)-1-(hydroxymethyl)-2-(3-pyridinylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		C24H22F2N4O2	InChI=1S/C24H22F2N4O2/c25-16-7-8-18(26)19(10-16)28-24(32)30-13-21-23(17-5-1-2-6-20(17)30)22(14-31)29(21)12-15-4-3-9-27-11-15/h1-11,21-23,31H,12-14H2,(H,28,32)/t21-,22+,23+/m1/s1	C1[C@@H]2[C@@H]([C@@H](N2CC3=CN=CC=C3)CO)C4=CC=CC=C4N1C(=O)NC5=C(C=CC(=C5)F)F	436.455	FGRNHJGXTXXJTE-VJBWXMMDSA-N				lincs	LSM-41304;	;formula	C24H22F2N4O2
chebi:35124				permanganic acid		119.94359	tetraoxomanganic(1-) acid	manganic(VII) acid	hydroxidotrioxidomanganese	Mangan(VII)-saeure	hydrogen(tetraoxidomanganate)	permanganic acid	[MnO3(OH)]	InChI=1S/Mn.H2O.3O/h;1H2;;;/q+1;;;;/p-1	[H]O[Mn](=O)(=O)=O	Permangansaeure	HMnO4	Uebermangansaeure	ZJBYBXHCMWGGRR-UHFFFAOYSA-M				cas	13465-41-3;	;gmelin	25981;	;formula	HMnO4
chebi:112871				N1-cyclohexyl-N2-cyclopropylpyrrolidine-1,2-dicarboxamide		279.378	InChI=1S/C15H25N3O2/c19-14(16-12-8-9-12)13-7-4-10-18(13)15(20)17-11-5-2-1-3-6-11/h11-13H,1-10H2,(H,16,19)(H,17,20)	C15H25N3O2	C1CCC(CC1)NC(=O)N2CCCC2C(=O)NC3CC3	UESJQIUZGYHHIC-UHFFFAOYSA-N				lincs	LSM-24281;	;formula	C15H25N3O2
chebi:114071				1-[[(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		523.625	InChI=1S/C28H37N5O5/c1-19-16-33(20(2)18-34)27(35)24-14-21(8-7-13-31(3)4)15-29-26(24)38-25(19)17-32(5)28(36)30-22-9-11-23(37-6)12-10-22/h9-12,14-15,19-20,25,34H,13,16-18H2,1-6H3,(H,30,36)/t19-,20-,25-/m0/s1	C28H37N5O5	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO	HTMGNWWTKIFEMM-RLSLOFABSA-N				lincs	LSM-25503;	;formula	C28H37N5O5
chebi:16096		chebi:25833	chebi:7895	chebi:14728		palmatine		COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC	5,6-Dihydro-2,3,9,10-tetramethoxydibenzo[a,g]quinolizinium	C21H22NO4	berbericinine	O,O-dimethyldemethyleneberberine	QUCQEUCGKKTEBI-UHFFFAOYSA-N	352.40372	Palmatine	2,3,9,10-tetramethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium	7,8,13,13a-tetrahydro-2,3,9,10-tetramethoxyberbinium	palmatine	InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1				cas	3486-67-7;	;lincs	LSM-6625;	;kegg	C05315;	;formula	C21H22NO4;	;beilstein	1555498;	;knapsack	C00001898	C00027159
chebi:114547				4-[(2-hydroxy-3-nitrophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one		MJOHOGSCUVWOFH-UHFFFAOYSA-N	497.503	CC1=C(C(=O)N(N1)C2=CC=CC=C2)C(C3=C(C(=CC=C3)[N+](=O)[O-])O)C4=C(NN(C4=O)C5=CC=CC=C5)C	C27H23N5O5	InChI=1S/C27H23N5O5/c1-16-22(26(34)30(28-16)18-10-5-3-6-11-18)24(20-14-9-15-21(25(20)33)32(36)37)23-17(2)29-31(27(23)35)19-12-7-4-8-13-19/h3-15,24,28-29,33H,1-2H3				lincs	LSM-26008;	;formula	C27H23N5O5
chebi:81389				Dimaprit		CN(C)CCCSC(N)=N	161.26800	InChI=1S/C6H15N3S/c1-9(2)4-3-5-10-6(7)8/h3-5H2,1-2H3,(H3,7,8)	C6H15N3S	OLHQOJYVQUNWPL-UHFFFAOYSA-N				cas	65119-89-3;	;lincs	LSM-5390;	;kegg	C17930;	;formula	C6H15N3S
chebi:69347				4-epiisoinuviscolide		APMKESKZWHNIDJ-PFFFPCNUSA-N	C15H20O3	CC1=C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@H]1CC[C@]2(C)O	248.31750	(3aR,4aR,5S,7aR,9aS)-5-hydroxy-5,8-dimethyl-3-methylidene-3a,4,4a,5,6,7,7a,9a-octahydroazuleno[6,5-b]furan-2(3H)-one	InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h6,10-13,17H,2,4-5,7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1		chebi:37581	chebi:26878	chebi:37667		reaxys	6512286;	;formula	C15H20O3;	;pmid	21894898
chebi:28348		chebi:22380	chebi:10238		alpha-D-galactosyl-N-acetyllactosamine		DOTQRWNRHKNWIL-MOBJFDSMSA-N	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	545.490	C20H35NO16	alpha-D-galactosyl-N-acetyllactosamine	alpha-D-Galactosyl-N-acetyllactosamine	InChI=1S/C20H35NO16/c1-5(23)21-9-13(27)11(25)7(35-18(9)32)3-33-20-17(31)15(29)12(26)8(37-20)4-34-19-16(30)14(28)10(24)6(2-22)36-19/h6-20,22,24-32H,2-4H2,1H3,(H,21,23)/t6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16-,17-,18-,19+,20-/m1/s1				kegg	C04428;	;formula	C20H35NO16
chebi:90167				dTDP-2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose		InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h4-5,8-9,11-13,19-20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13-/m1/s1	dTDP-(2R,6S)-4-hydroxy-2-methyl-3-oxo-3,6-dihydro-2H-pyran-3(6H)-one	[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@@H]3C=C(C(=O)[C@H](O3)C)O)(O)=O)(O)=O)[C@H](C1)O	528.299	C16H22N2O14P2	QWDIAMULKXKCNE-NJIBTWPXSA-N				metacyc	CPD-13380;	;formula	C16H22N2O14P2
chebi:122956				1-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-fluorophenyl)urea		C1COCCN1C(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)F	485.506	InChI=1S/C25H28FN3O6/c26-15-1-3-16(4-2-15)27-25(32)28-17-5-6-21-19(11-17)20-12-18(34-22(14-30)24(20)35-21)13-23(31)29-7-9-33-10-8-29/h1-6,11,18,20,22,24,30H,7-10,12-14H2,(H2,27,28,32)/t18-,20+,22-,24-/m1/s1	FIOSTBRHNPGFJR-USHXRURQSA-N	C25H28FN3O6				lincs	LSM-34399;	;formula	C25H28FN3O6
chebi:118605				1-[2-[(2S,5R,6S)-5-[[anilino(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-propan-2-ylurea		CC(C)NC(=O)NCC[C@@H]1CC[C@H]([C@H](O1)CO)NC(=O)NC2=CC=CC=C2	C19H30N4O4	378.467	IMWIUMROKHVEKK-GVDBMIGSSA-N	InChI=1S/C19H30N4O4/c1-13(2)21-18(25)20-11-10-15-8-9-16(17(12-24)27-15)23-19(26)22-14-6-4-3-5-7-14/h3-7,13,15-17,24H,8-12H2,1-2H3,(H2,20,21,25)(H2,22,23,26)/t15-,16+,17+/m0/s1				lincs	LSM-30054;	;formula	C19H30N4O4
chebi:49270				12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid		12alpha-Hydroxy-3-oxochola-4,6-dienoate	C24H34O4	12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid	386.52436	DJVAMCYXFUWMLS-QUPGBHKMSA-N	12alpha-hydroxy-3-oxochola-4,6-dienoic acid	InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O		chebi:47909		beilstein	3224435;	;kegg	C15569;	;formula	C24H34O4;	;lipid_maps_instance	LMST04010245
chebi:66460				selinone		C20H20O5	(2S)-5,7-dihydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2,3-dihydro-4H-chromen-4-one	4'-O-prenylnaringenin	archangelone	CC(C)=CCOc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1	340.36980	GYSDUVRPSWKYDJ-SFHVURJKSA-N	InChI=1S/C20H20O5/c1-12(2)7-8-24-15-5-3-13(4-6-15)18-11-17(23)20-16(22)9-14(21)10-19(20)25-18/h3-7,9-10,18,21-22H,8,11H2,1-2H3/t18-/m0/s1	5,7-dihydroxy-4'-prenyloxyflavanone		chebi:38749	chebi:35618		hmdb	HMDB37585;	;formula	C20H20O5;	;lipid_maps_instance	LMPK12140278;	;cas	14117-54-5;	;pmid	17518107;	;reaxys	20282948
chebi:114117				(2S)-2-[(4R,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		GQINMCYFQWJTAV-VCBZYWHSSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@H]1CNC)[C@@H](C)CO	InChI=1S/C20H27N3O4S/c1-14-12-23(15(2)13-24)28(25,26)20-7-6-16(17-5-4-8-22-10-17)9-18(20)27-19(14)11-21-3/h4-10,14-15,19,21,24H,11-13H2,1-3H3/t14-,15+,19+/m1/s1	405.513	C20H27N3O4S		chebi:35618		lincs	LSM-25549;	;formula	C20H27N3O4S
chebi:128842				3-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		CN(C)C(=O)C1=CC=CC(=C1)C2=CC3=C(C=C2)N[C@@H]([C@H]4[C@@H]3N(CC4)C(=O)COC)CO	GITVRLFUNGOERH-ZEYPLWLESA-N	C24H29N3O4	423.506	InChI=1S/C24H29N3O4/c1-26(2)24(30)17-6-4-5-15(11-17)16-7-8-20-19(12-16)23-18(21(13-28)25-20)9-10-27(23)22(29)14-31-3/h4-8,11-12,18,21,23,25,28H,9-10,13-14H2,1-3H3/t18-,21+,23-/m0/s1				lincs	LSM-40394;	;formula	C24H29N3O4
chebi:109440				LSM-20838		C15H17N5O	InChI=1S/C15H17N5O/c1-10-13-4-5-19(9-12-3-2-6-21-12)15(13)20-14(18-10)11(7-16)8-17-20/h8,12H,2-6,9H2,1H3	CC1=NC2=C(C=NN2C3=C1CCN3CC4CCCO4)C#N	283.329	FZZAQKDCPWTFHF-UHFFFAOYSA-N				lincs	LSM-20838;	;formula	C15H17N5O
chebi:128839				1-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C32H49N5O6	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4CC4	599.763	InChI=1S/C32H49N5O6/c1-20-16-37(21(2)19-38)31(39)27-15-26(33-32(40)34-30-23(4)35-43-24(30)5)12-13-28(27)42-22(3)9-7-8-14-41-29(20)18-36(6)17-25-10-11-25/h12-13,15,20-22,25,29,38H,7-11,14,16-19H2,1-6H3,(H2,33,34,40)/t20-,21+,22-,29+/m0/s1	JVILTGOVTWEXFK-CROAMNIPSA-N		chebi:24995		lincs	LSM-40391;	;formula	C32H49N5O6
chebi:113379				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)OC)N=N2)[C@H](C)CO	DSHXGOUIOHRIOZ-DNVFCKCGSA-N	459.583	InChI=1S/C24H37N5O4/c1-18-12-29(19(2)16-30)24(31)6-5-11-28-14-21(25-26-28)17-33-23(18)15-27(3)13-20-7-9-22(32-4)10-8-20/h7-10,14,18-19,23,30H,5-6,11-13,15-17H2,1-4H3/t18-,19-,23-/m1/s1	C24H37N5O4		chebi:24995		lincs	LSM-24789;	;formula	C24H37N5O4
chebi:133824				GNF6702		InChI=1S/C22H16FN7O2/c1-12-19(32-13(2)26-12)21(31)27-15-6-7-17(23)16(9-15)20-28-22-25-10-14(11-30(22)29-20)18-5-3-4-8-24-18/h3-11H,1-2H3,(H,27,31)	GNF 6702	429.407	C22H16FN7O2	N-{4-fluoro-3-[6-(pyridin-2-yl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl}-2,4-dimethyl-1,3-oxazole-5-carboxamide	WXZFCGRYVWYYTG-UHFFFAOYSA-N	GNF-6702	C1(=CN2N=C(N=C2N=C1)C=3C=C(C=CC3F)NC(=O)C=4OC(=NC4C)C)C=5N=CC=CC5				wikipedia	GNF6702;	;pmid	27501246;	;formula	C22H16FN7O2;	;reaxys	28255207
chebi:61167				exochelin 772SM		772.60000	{methyl 7-[(hydroxy-kappaO){6-[(4-{[1-(hydroxy-kappaO)-2-(oxo-kappaO)azepan-3-yl]amino}-4-oxobutan-2-yl)oxy]-5-[({2-[2-(hydroxy-kO)phenyl]-4,5-dihydro-1,3-oxazol-4-yl-kappaN}carbonyl)amino]-6-oxohexyl}amino]-7-(oxo-kappaO)heptanoatato(3-)}iron	C34H46FeN5O12		chebi:25248		pmid	7761471;	;formula	C34H46FeN5O12
chebi:31112				3-Dimethylallyl-4-hydroxymandelic acid		CC(C)=CCc1cc(ccc1O)C(O)C(O)=O	236.264	C13H16O4	InChI=1S/C13H16O4/c1-8(2)3-4-9-7-10(5-6-11(9)14)12(15)13(16)17/h3,5-7,12,14-15H,4H2,1-2H3,(H,16,17)	VBHJEUYYPUPECH-UHFFFAOYSA-N	3-Dimethylallyl-4-hydroxymandelic acid		chebi:25384		kegg	C12457;	;formula	C13H16O4
chebi:10047				X-Trp		OC(=O)[C@H](Cc1c[nH]c2ccccc12)N*	C11H11N2O2X	X-Trp				kegg	C01365;	;formula	C11H11N2O2X
chebi:46891				azetidinecarboxylic acid		azetidinecarboxylic acids		chebi:33575		formula	
chebi:123781				1-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)C)[C@H](C)CO	InChI=1S/C28H34N4O4/c1-18-15-32(19(2)17-33)27(34)23-14-21(12-13-25(23)36-26(18)16-31(3)4)29-28(35)30-24-11-7-9-20-8-5-6-10-22(20)24/h5-14,18-19,26,33H,15-17H2,1-4H3,(H2,29,30,35)/t18-,19+,26+/m0/s1	INADRKJOEXIRSH-GNBJCERTSA-N	490.595	C28H34N4O4				lincs	LSM-35223;	;formula	C28H34N4O4
chebi:110770				N-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	472.535	InChI=1S/C24H32N4O6/c1-14-11-28(17(4)29)15(2)13-33-21-8-7-18(25-23(30)20-9-16(3)34-26-20)10-19(21)24(31)27(5)12-22(14)32-6/h7-10,14-15,22H,11-13H2,1-6H3,(H,25,30)/t14-,15-,22-/m0/s1	XSWCXHAXMDYWQG-DFFLPILJSA-N	C24H32N4O6		chebi:24995		lincs	LSM-22214;	;formula	C24H32N4O6
chebi:51131				nitroethene		nitroethylene	73.05070	RPMXALUWKZHYOV-UHFFFAOYSA-N	nitroethene	C2H3NO2	CH2=CHNO2	[O-][N+](=O)C=C	InChI=1S/C2H3NO2/c1-2-3(4)5/h2H,1H2				cas	3638-64-0;	;beilstein	1209274;	;gmelin	130431;	;formula	C2H3NO2
chebi:69884				ajugamarin A2		590.65860	C\\C=C(/C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O	IAAHUGSOWYSQSN-BEEMTZEWSA-N	(1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S)-2-(acetyloxy)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2E)-2-methylbut-2-enoate	C31H42O11	InChI=1S/C31H42O11/c1-8-17(2)28(36)42-23-9-10-30(15-39-30)31(16-38-19(4)32)25(41-21(6)34)11-18(3)29(7,27(23)31)13-24(40-20(5)33)22-12-26(35)37-14-22/h8,12,18,23-25,27H,9-11,13-16H2,1-7H3/b17-8+/t18-,23-,24+,25+,27-,29+,30+,31-/m1/s1		chebi:47622	chebi:133131	chebi:50523	chebi:51702	chebi:49193		cas	122587-82-0;	;pmid	21682262;	;formula	C31H42O11;	;reaxys	6033534
chebi:57858				atropinium		atropine	atropinium cation	(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azoniabicyclo[3.2.1]octane	InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16?	C17H24NO3	C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1	atropinium(1+)	RKUNBYITZUJHSG-SPUOUPEWSA-O	290.37740				formula	C17H24NO3
chebi:37211				dodecadienoic acid		dodecadienoic acid	C12H20O2	C12:2	dodecadienoic acids		chebi:26208	chebi:59202	chebi:59554		formula	C12H20O2
chebi:28711		chebi:1106	chebi:19589		2-hexaprenyl-6-methoxy-3-methyl-1,4-benzoquinone		560.84944	InChI=1S/C38H56O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+	2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone	RLVSEUWSBSQQOE-NSUIJKAQSA-N	COC1=CC(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O	C38H56O3	3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-methoxy-2-methyl-1,4-benzoquinone		chebi:35795		beilstein	2493053;	;kegg	C05804;	;formula	C38H56O3
chebi:15652		chebi:27328	chebi:10067	chebi:15324	chebi:10938		5'-xanthylic acid		DCTLYFZHFGENCW-UUOKFMHZSA-N	C10H13N4O9P	XMP	Xanthylic acid	364.20554	5'-xanthylic acid	Xanthosine 5'-phosphate	InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1	(9-D-Ribosylxanthine)-5'-phosphate	xanthosine monophosphate	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O	(9-D-ribosylxanthine)-5'-phosphate		chebi:37021		pdbechem	XMP;	;kegg	C00655;	;formula	C10H13N4O9P;	;cas	523-98-8;	;pmid	24130159	13563457	18303855;	;knapsack	C00007396;	;reaxys	59853
chebi:122266				2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[3-(4-morpholinyl)propyl]acetamide		C22H32N4O5	InChI=1S/C22H32N4O5/c27-16-20-19(25-22(29)14-17-4-1-2-7-23-17)6-5-18(31-20)15-21(28)24-8-3-9-26-10-12-30-13-11-26/h1-2,4-7,18-20,27H,3,8-16H2,(H,24,28)(H,25,29)/t18-,19-,20-/m1/s1	JNAWISBSOJGFKT-VAMGGRTRSA-N	C1COCCN1CCCNC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3	432.514				lincs	LSM-33709;	;formula	C22H32N4O5
chebi:70742				all-cis-polyprenol phosphate		polyprenyl phosphate	polyprenol phosphate	all-cis-polyprenyl phosphate	H3O4P(C6H8)n		chebi:16460		formula	H3O4P(C6H8)n
chebi:112556				3-cyclohexyl-1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C23H40N6O4	APDMZOWNVCUUKT-BBTUJRGHSA-N	InChI=1S/C23H40N6O4/c1-17-12-29(18(2)15-30)22(31)10-7-11-28-13-20(25-26-28)16-33-21(17)14-27(3)23(32)24-19-8-5-4-6-9-19/h13,17-19,21,30H,4-12,14-16H2,1-3H3,(H,24,32)/t17-,18-,21+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3CCCCC3)N=N2)[C@@H](C)CO	464.602		chebi:24995		lincs	LSM-23966;	;formula	C23H40N6O4
chebi:88667				Octyl 4-methoxycinnamic acid		2-ethylhexyl (2E)-3-(4-methoxyphenyl)prop-2-enoate	Octyl 4-methoxycinnamate	CCCCC(CC)COC(\\C(=C(\\C1=CC=C(C=C1)OC)/[H])\\[H])=O	C18H26O3	YBGZDTIWKVFICR-JLHYYAGUSA-N	InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+	290.398		chebi:36087		hmdb	HMDB61861;	;pmid	16614896	24421258;	;formula	C18H26O3
chebi:127902				(1R)-N-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		IUQIOIBSWYWGDC-IBGZPJMESA-N	InChI=1S/C25H28N4O5/c1-32-16-3-4-17-18(11-16)28-23-19(12-30)26-13-25(22(17)23)6-8-29(9-7-25)24(31)27-15-2-5-20-21(10-15)34-14-33-20/h2-5,10-11,19,26,28,30H,6-9,12-14H2,1H3,(H,27,31)/t19-/m0/s1	C25H28N4O5	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](NCC34CCN(CC4)C(=O)NC5=CC6=C(C=C5)OCO6)CO	464.515				lincs	LSM-39458;	;formula	C25H28N4O5
chebi:122086				N-[3-cyano-4,5-bis(4-methoxyphenyl)-2-furanyl]acetamide		InChI=1S/C21H18N2O4/c1-13(24)23-21-18(12-22)19(14-4-8-16(25-2)9-5-14)20(27-21)15-6-10-17(26-3)11-7-15/h4-11H,1-3H3,(H,23,24)	C21H18N2O4	CC(=O)NC1=C(C(=C(O1)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC)C#N	HEYMAWOJWMPZLF-UHFFFAOYSA-N	362.379				lincs	LSM-33529;	;formula	C21H18N2O4
chebi:31469				desmethyldescarbamoylnovobiocin		Desmethyldescarbamoylnovobiocin	ZCIRPBAEIIAERP-ZJTSJXPUSA-N	555.57300	N-{7-[(6-deoxy-5-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide	InChI=1S/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/t22-,23+,25+,28+/m0/s1	CC(C)=CCc1cc(ccc1O)C(=O)Nc1c(O)c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(C)c2oc1=O	C29H33NO10	demethyldecarbamoylnovobiocin		chebi:22702		kegg	C12475;	;pmid	14694473	5680046	19857499;	;formula	C29H33NO10;	;reaxys	10226252
chebi:39241				beta-farnesene		InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3	7,11-dimethyl-3-methylenedodeca-1,6,10-triene	JSNRRGGBADWTMC-UHFFFAOYSA-N	[H]C(CCC(=C)C=C)=C(C)CCC=C(C)C	C15H24	204.35106		chebi:39237		beilstein	1750952;	;formula	C15H24
chebi:19680				2-methylacetoacetate		C5H7O3	CC(C(C)=O)C([O-])=O	InChI=1S/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/p-1	115.10728	GCXJINGJZAOJHR-UHFFFAOYSA-M	2-methyl-3-oxobutyrate	2-methyl-3-oxobutanoate		chebi:35973		beilstein	5246120;	;formula	C5H7O3
chebi:100501				2-[(2S,4aS,12aS)-8-[(2-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		C23H25ClN2O7S	InChI=1S/C23H25ClN2O7S/c1-26-18-9-8-15(12-22(27)31-2)33-20(18)13-32-19-10-7-14(11-16(19)23(26)28)25-34(29,30)21-6-4-3-5-17(21)24/h3-7,10-11,15,18,20,25H,8-9,12-13H2,1-2H3/t15-,18-,20+/m0/s1	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4Cl)CC(=O)OC	QTFAPORQFWHYLC-ZAAXVRCTSA-N	508.974		chebi:35358		lincs	LSM-11875;	;formula	C23H25ClN2O7S
chebi:97905				2-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-3-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C27H36N4O6/c1-18-14-31(26(33)11-20-7-6-10-28-13-20)19(2)16-37-23-9-8-21(29-25(32)17-35-4)12-22(23)27(34)30(3)15-24(18)36-5/h6-10,12-13,18-19,24H,11,14-17H2,1-5H3,(H,29,32)/t18-,19-,24+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CN=CC=C3	C27H36N4O6	512.599	JHQFRDYLQMIJCM-IECBHUPTSA-N		chebi:24995		lincs	LSM-9284;	;formula	C27H36N4O6
chebi:38381				dodec-11-enoic acid		C12H22O2	OC(=O)CCCCCCCCCC=C	11-lauroleic acid	11-dodecenoic acid	198.30188	GZZPOFFXKUVNSW-UHFFFAOYSA-N	InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2,(H,13,14)		chebi:23867		cas	65423-25-8;	;formula	C12H22O2;	;lipid_maps_instance	LMFA01030043
chebi:30633		chebi:18796	chebi:13153		L-pipecolate		(S)-pipecolate	InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1/t5-/m0/s1	[H][C@]1(CCCCN1)C([O-])=O	C6H10NO2	(2S)-piperidine-2-carboxylate	HXEACLLIILLPRG-YFKPBYRVSA-M	128.14914	L-Pipecolate		chebi:36110		cas	3105-95-1;	;kegg	C00408;	;formula	C6H10NO2
chebi:2468				Acyloin		58.036	C2H2O2R2	OC([*])C([*])=O	Acyloin				kegg	C01398;	;formula	C2H2O2R2
chebi:61537				UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetyl-alpha-glucosamine		uridine 5'-(3-{2-acetamido-2-deoxy-3-O-[(3R)-hydroxytetradecanoyl]-alpha-D-glucopyranosyl} dihydrogen diphosphate)	Udp-3-O-(3-hydroxymyristoyl)-N-acetylglucosamine	InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1	Udp-3-hmaglc	833.70870	CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O	TZSJGZGYQDNRRX-MPLCHSTDSA-N	C31H53N3O19P2		chebi:35262		cas	108636-29-9;	;kegg	C04738;	;formula	C31H53N3O19P2
chebi:48679				sorbopyranose		sorbopyranose	C6H12O6		chebi:27922		formula	C6H12O6
chebi:86487				methoxyiminoacetamide strobilurin antifungal agent		methoxyiminoacetamide strobilurin antifungal agents		chebi:36816	chebi:29347		formula	
chebi:75911				5'-GCAG-3'		d(5'-GCAG-3')	Nc1ccn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)n1	1198.83560	XUVPOXDPZPEOEL-HJFLAXLTSA-N	C39H49N18O21P3	3'-GACG-5'	InChI=1S/C39H49N18O21P3/c40-23-1-2-54(39(62)49-23)25-5-17(21(74-25)9-70-80(65,66)76-16-4-27(72-19(16)7-58)57-14-48-30-34(57)51-38(43)53-36(30)61)77-81(67,68)71-10-22-18(6-26(75-22)55-12-46-28-31(41)44-11-45-32(28)55)78-79(63,64)69-8-20-15(59)3-24(73-20)56-13-47-29-33(56)50-37(42)52-35(29)60/h1-2,11-22,24-27,58-59H,3-10H2,(H,63,64)(H,65,66)(H,67,68)(H2,40,49,62)(H2,41,44,45)(H3,42,50,52,60)(H3,43,51,53,61)/t15-,16-,17-,18-,19+,20+,21+,22+,24+,25+,26+,27+/m0/s1				pmid	15557264;	;formula	C39H49N18O21P3
chebi:96550				N-[[(2S,3S)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@@H]1CN(C)C(=O)CC3=CC=NC=C3)[C@H](C)CO	InChI=1S/C26H32N4O5/c1-17-14-30(18(2)16-31)26(34)22-11-21(6-5-19(3)32)13-28-25(22)35-23(17)15-29(4)24(33)12-20-7-9-27-10-8-20/h7-11,13,17-19,23,31-32H,12,14-16H2,1-4H3/t17-,18+,19-,23+/m0/s1	480.557	XXZIILLLBOPLBY-QPXQOZNCSA-N	C26H32N4O5		chebi:35618		lincs	LSM-7929;	;formula	C26H32N4O5
chebi:78231				1,2-diacylglycero-3-phospho-1-inositol(1-)		OC1C(O)C(O)C(OP([O-])(=O)OCC(COC([*])=O)OC([*])=O)C(O)C1O	C11H16O13PR2		chebi:62643		formula	C11H16O13PR2
chebi:81931				Metaldehyde		CC1OC(C)OC(C)OC(C)O1	GKKDCARASOJPNG-UHFFFAOYSA-N	176.21020	C8H16O4	InChI=1S/C8H16O4/c1-5-9-6(2)11-8(4)12-7(3)10-5/h5-8H,1-4H3				cas	108-62-3;	;kegg	C18744;	;formula	C8H16O4
chebi:69827				jolkinolide B		[H][C@]12O[C@]11CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])[C@@]1([H])O[C@]11OC(=O)C(C)=C21	InChI=1S/C20H26O4/c1-10-12-14-19(22-14)9-6-11-17(2,3)7-5-8-18(11,4)13(19)15-20(12,23-15)24-16(10)21/h11,13-15H,5-9H2,1-4H3/t11-,13+,14-,15-,18-,19+,20-/m1/s1	SOVOCMGDFRGRKF-MCDHERAVSA-N	(4aR,6aS,7aR,10aR,11aR,11bR,11cR)-4,4,8,11c-tetramethyl-1,2,3,4,4a,5,6,11a,11b,11c-decahydrobisoxireno[3,4:1,10a]phenanthro[3,2-b]furan-9(7ah)-one	C20H26O4	330.41800		chebi:49193		cas	37905-08-1;	;pmid	21534540;	;formula	C20H26O4
chebi:105961				N-(3,5-dimethylphenyl)-2-[(4-oxo-3-phenyl-2-benzofuro[3,2-d]pyrimidinyl)thio]acetamide		C26H21N3O3S	InChI=1S/C26H21N3O3S/c1-16-12-17(2)14-18(13-16)27-22(30)15-33-26-28-23-20-10-6-7-11-21(20)32-24(23)25(31)29(26)19-8-4-3-5-9-19/h3-14H,15H2,1-2H3,(H,27,30)	CC1=CC(=CC(=C1)NC(=O)CSC2=NC3=C(C(=O)N2C4=CC=CC=C4)OC5=CC=CC=C53)C	455.530	QETUPVIBFGZSOV-UHFFFAOYSA-N				lincs	LSM-17322;	;formula	C26H21N3O3S
chebi:99215				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-(dimethylamino)acetamide		431.526	C23H33N3O5	MRLAOALNSBFOMY-MVIJMRCYSA-N	InChI=1S/C23H33N3O5/c1-25(2)13-21(28)24-15-6-7-19-17(10-15)18-11-16(30-20(14-27)23(18)31-19)12-22(29)26-8-4-3-5-9-26/h6-7,10,16,18,20,23,27H,3-5,8-9,11-14H2,1-2H3,(H,24,28)/t16-,18+,20+,23-/m0/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)N4CCCCC4		chebi:22475		lincs	LSM-10594;	;formula	C23H33N3O5
chebi:75554				2''-O-(6-feruloylglucosyl)isovitexin		VJSPPRJRRDZQLT-ODMKJRLBSA-N	C37H38O18	(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-2-O-{6-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-beta-D-galactopyranosyl}-D-glucitol	InChI=1S/C37H38O18/c1-50-22-10-15(2-8-18(22)40)3-9-26(43)51-14-25-30(45)32(47)34(49)37(54-25)55-36-33(48)29(44)24(13-38)53-35(36)28-20(42)12-23-27(31(28)46)19(41)11-21(52-23)16-4-6-17(39)7-5-16/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3/b9-3+/t24-,25-,29-,30+,32+,33+,34-,35+,36-,37+/m1/s1	COc1cc(\\C=C\\C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c3c(O)cc4oc(cc(=O)c4c3O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@H]2O)ccc1O	770.68680		chebi:36087		formula	C37H38O18
chebi:18406		chebi:12102	chebi:40739	chebi:18966	chebi:573		AICA ribonucleotide		5-phosphoribosyl-4-carbamoyl-5-aminoimidazole	5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide	5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide	C9H15N4O8P	5'-Phospho-ribosyl-5-amino-4-imidazole carboxamide	5-aminoimidazole-4-carboxamide ribotide	1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide	AICAR	NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1N	5'-phospho-ribosyl-5-amino-4-imidazole carboxamide	Aica ribonucleotide	5-Aminoimidazole-4-carboxamide ribotide	AICA-ribonucleotide	acadesine 5'-monophosphate	1-(5'-phosphoribosyl)-5-amino-4-imidazolecarboxamide	5'-phosphoribosyl-5-amino-4-imidazolecarboxamide	338.21120	NOTGFIUVDGNKRI-UUOKFMHZSA-N	5'-Phosphoribosyl-5-amino-4-imidazolecarboxamide	InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1	5-Phosphoribosyl-4-carbamoyl-5-aminoimidazole	5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide		chebi:37290		wikipedia	AICA_ribonucleotide;	;pdbechem	AMZ;	;kegg	C04677;	;formula	C9H15N4O8P;	;cas	3031-94-5;	;ecmdb	ECMDB01517;	;pmid	8227467	23988673	25078608;	;hmdb	HMDB01517;	;ymdb	YMDB01481;	;drugbank	DB01700;	;knapsack	C00007383;	;reaxys	52565
chebi:49994				monoatomic neon		Ne				formula	Ne
chebi:118669				N-[(2S,3R,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		C1C[C@H]([C@H](O[C@H]1CC(=O)N2CCC3=CC=CC=C3C2)CO)NC(=O)C4CCOCC4	InChI=1S/C23H32N2O5/c26-15-21-20(24-23(28)17-8-11-29-12-9-17)6-5-19(30-21)13-22(27)25-10-7-16-3-1-2-4-18(16)14-25/h1-4,17,19-21,26H,5-15H2,(H,24,28)/t19-,20-,21-/m1/s1	416.511	JLSMJUFCCBIUFG-NJDAHSKKSA-N	C23H32N2O5				lincs	LSM-30118;	;formula	C23H32N2O5
chebi:104415				1-[(4S,7R,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4	526.601	InChI=1S/C28H35FN4O5/c1-17-14-33(26(34)19-8-9-19)18(2)16-38-24-11-10-22(13-23(24)27(35)32(3)15-25(17)37-4)31-28(36)30-21-7-5-6-20(29)12-21/h5-7,10-13,17-19,25H,8-9,14-16H2,1-4H3,(H2,30,31,36)/t17-,18+,25-/m1/s1	C28H35FN4O5	UCDDDGMWGBQWAH-FUMQJTLXSA-N		chebi:24995		lincs	LSM-15779;	;formula	C28H35FN4O5
chebi:41404				(2Z,5E)-2-imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one		2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-THIAZOLIDIN-4-ONE	InChI=1S/C9H7N3OS/c10-9-12-8(13)7(14-9)5-6-3-1-2-4-11-6/h1-5H,(H2,10,12,13)/b7-5+	C9H7N3OS	205.23750	(2Z,5E)-2-imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one	LHGOQMPIWSCKBA-FNORWQNLSA-N	[H]\\N=C1/S\\C(=C(/[H])c2nc([H])c([H])c([H])c2[H])C(=O)N1[H]				pdbechem	C53;	;formula	C9H7N3OS
chebi:129469				1-[[(2R,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		ATOUFFMQMQIITO-RRQZXNHTSA-N	C27H38N4O5	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO	InChI=1S/C27H38N4O5/c1-18-15-31(19(2)17-32)26(33)14-20-13-22(29(3)4)9-12-24(20)36-25(18)16-30(5)27(34)28-21-7-10-23(35-6)11-8-21/h7-13,18-19,25,32H,14-17H2,1-6H3,(H,28,34)/t18-,19-,25+/m1/s1	498.615				lincs	LSM-41020;	;formula	C27H38N4O5
chebi:13796				S-polyprenyl-L-cysteine		S-polyprenyl-L-cysteines	an S-prenyl-L-cysteine		chebi:47913		formula	
chebi:88287				Durazol blue 4R(3-)		OJWWQROAEXSSTO-UHFFFAOYSA-K	InChI=1S/C34H27N5O12S3/c1-18-10-27(37-39-33-31(54(48,49)50)14-19-11-22(8-9-25(19)34(33)41)35-21-6-4-3-5-7-21)30(51-2)17-26(18)36-38-28-15-23(52(42,43)44)12-20-13-24(53(45,46)47)16-29(40)32(20)28/h3-17,35,40-41H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)/p-3	790.780	Durazol blue 4R trianion	C12=CC=C(C=C1C=C(C(=C2O)N=NC=3C=C(C(=CC3OC)N=NC=4C=C(C=C5C4C(=CC(=C5)S([O-])(=O)=O)O)S([O-])(=O)=O)C)S([O-])(=O)=O)NC=6C=CC=CC6	4-({4-[(6-anilino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl}diazenyl)-5-hydroxynaphthalene-2,7-disulfonate	C34H24N5O12S3		chebi:33554		formula	C34H24N5O12S3
chebi:89811				DG(22:4(7Z,10Z,13Z,16Z)/14:0/0:0)		DAG(22:4/14:0)	Diacylglycerol(36:4)	Diacylglycerol	1-Adrenoyl-2-myristoyl-sn-glycerol	DAG(36:4)	Diglyceride	C([C@@](COC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O	DG(36:4)	DAG(22:4w6/14:0)	DG(22:4n6/14:0)	Diacylglycerol(22:4n6/14:0)	DAG(22:4n6/14:0)	DG(22:4/14:0)	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h11,13,16-17,19-20,22,24,37,40H,3-10,12,14-15,18,21,23,25-36H2,1-2H3/b13-11-,17-16-,20-19-,24-22-/t37-/m0/s1	Diacylglycerol(22:4w6/14:0)	Diacylglycerol(22:4/14:0)	DG(22:4w6/14:0)	(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate	616.956	QBGBPUQBBPKIMB-QILILDRISA-N	C39H68O5		chebi:18035		hmdb	HMDB07675;	;pmid	20671299;	;formula	C39H68O5
chebi:39481				chloroprene		2-Chloro-1,3-butadiene	2-chlorobuta-1,3-diene	chloroprene	2-chloro-1,3-butadiene	C4H5Cl	2-chlorobutadiene	2-Chlor-1,3-butadien	88.53520	InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2	YACLQRRMGMJLJV-UHFFFAOYSA-N	ClC(=C)C=C				cas	126-99-8;	;beilstein	741875;	;kegg	C19208;	;gmelin	277888;	;formula	C4H5Cl
chebi:65866				esculeoside A		1270.36420	[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(NC[C@@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C[C@@H]5OC(C)=O)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@]1([H])O[C@H](CO)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	VSQBWNYALURFOT-ZSFCQSFNSA-N	(23S,25S)-23-acetoxy-5alpha,22alphaN-3beta,27-dihydroxyspirosolan-3-O-beta-lycotetraosyl-27-O-beta-D-glucopyranoside	C58H95NO29	(3beta,5alpha,22alpha,23S,25S)-27-(beta-D-glucopyranosyloxy)-3-{[beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl]oxy}spirosolan-23-yl acetate	InChI=1S/C58H95NO29/c1-21-36-30(88-58(21)35(79-22(2)64)11-23(14-59-58)19-77-51-45(74)41(70)38(67)31(15-60)81-51)13-28-26-6-5-24-12-25(7-9-56(24,3)27(26)8-10-57(28,36)4)80-53-47(76)43(72)48(34(18-63)84-53)85-55-50(87-54-46(75)42(71)39(68)32(16-61)82-54)49(40(69)33(17-62)83-55)86-52-44(73)37(66)29(65)20-78-52/h21,23-55,59-63,65-76H,5-20H2,1-4H3/t21-,23-,24-,25-,26+,27-,28-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48-,49-,50+,51+,52-,53+,54-,55-,56-,57-,58-/m0/s1				pmid	12576668;	;formula	C58H95NO29;	;reaxys	9381913
chebi:58459				pyrroloquinoline quinol(3-)		C14H5N2O8	4,5-dihydroxy-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate	Oc1c(O)c2nc(cc(C([O-])=O)c2c2[nH]c(cc12)C([O-])=O)C([O-])=O	329.19810	QZMUBZJJJKIXKV-UHFFFAOYSA-K	pyrroloquinoline quinol trianion	InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,17-18H,(H,19,20)(H,21,22)(H,23,24)/p-3		chebi:27092		gmelin	342620;	;formula	C14H5N2O8
chebi:61760				D-mannosyl ditrans,polycis-undecaprenyl phosphate		(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl D-mannopyranosyl hydrogen phosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	D-mannosyl ditrans,octacis-undecaprenyl phosphate	IGWCSVFNNDSUBK-WFOXJJRZSA-N	1009.42300	C61H101O9P	InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60+,61?/m1/s1		chebi:26185		kegg	C15542;	;pmid	5350943;	;formula	C61H101O9P
chebi:116137				2-cyano-N-(2-methoxyphenyl)-3-[5-nitro-2-(1-pyrrolidinyl)phenyl]-2-propenamide		OUUMZOOASRSWGE-UHFFFAOYSA-N	C21H20N4O4	InChI=1S/C21H20N4O4/c1-29-20-7-3-2-6-18(20)23-21(26)16(14-22)12-15-13-17(25(27)28)8-9-19(15)24-10-4-5-11-24/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,23,26)	392.409	COC1=CC=CC=C1NC(=O)C(=CC2=C(C=CC(=C2)[N+](=O)[O-])N3CCCC3)C#N		chebi:23247		lincs	LSM-27593;	;formula	C21H20N4O4
chebi:33807				penturonic acid		penturonic acid	penturonic acids		chebi:27252		formula	
chebi:27955		chebi:26779	chebi:9277		streptamine		(1R,2r,3S,4R,5s,6S)-4,6-diaminocyclohexane-1,2,3,5-tetrol	178.18640	Streptamine	InChI=1S/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/t1-,2+,3-,4+,5-,6-	C6H14N2O4	1,3-diamino-1,3-dideoxy-scyllo-inositol	N[C@H]1[C@H](O)[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O	ANLMVXSIPASBFL-FAEUDGQSSA-N				beilstein	26714;	;cas	488-52-8;	;kegg	C01854;	;reaxys	2802452;	;formula	C6H14N2O4
chebi:125062				LSM-36524		COC1=CC(=CC(=C1)CN2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C=CC5=CC=CC=C5)OC	IDJJNZCYLDKCGS-FITHBNAOSA-N	426.551	InChI=1S/C28H30N2O2/c1-31-24-14-22(15-25(16-24)32-2)17-30-18-26-28(27(19-30)29-26)23-12-10-21(11-13-23)9-8-20-6-4-3-5-7-20/h3-16,26-29H,17-19H2,1-2H3/t26-,27+,28?	C28H30N2O2				lincs	LSM-36524;	;formula	C28H30N2O2
chebi:97070				3-(2-fluorophenyl)-1-[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-1-[(2S)-1-hydroxypropan-2-yl]urea		C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC	499.573	InChI=1S/C23H31F2N3O5S/c1-16(13-28(17(2)15-29)23(30)26-21-8-6-5-7-20(21)25)22(33-4)14-27(3)34(31,32)19-11-9-18(24)10-12-19/h5-12,16-17,22,29H,13-15H2,1-4H3,(H,26,30)/t16-,17+,22-/m1/s1	DYSXQKGXYVAXRN-HYFFOGBASA-N	C23H31F2N3O5S		chebi:35358		lincs	LSM-8449;	;formula	C23H31F2N3O5S
chebi:5016				Fernene		410.719	InChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h14,20-21,23-25H,9-13,15-19H2,1-8H3/t21-,23+,24+,25-,27-,28-,29-,30+/m1/s1	Fernene	C30H50	ZHDRLFGZQZCZKX-BQOUFORSSA-N	CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@H]4C(C)(C)CCC[C@]4(C)C3=CC[C@@]21C				cas	1615-99-2;	;kegg	C08625;	;knapsack	C00003746;	;formula	C30H50
chebi:61478				germacrene C		204.35110	InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,11-12H,5,7-8,10H2,1-4H3/b13-6+,14-9+,15-11+	(1E,3E,7E)-4-isopropyl-1,7-dimethylcyclodeca-1,3,7-triene	germacrene C	Germacren C	CC(C)C1=C/C=C(C)/CC\\C=C(C)\\CC\\1	WYGLLWYGQRUNLF-XZCMGSLHSA-N	C15H24		chebi:36743		pmid	9482865;	;formula	C15H24;	;reaxys	1941488
chebi:91089				CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonate(1-)		InChI=1S/C17H27N4O14P/c18-4-7(23)13-10(24)6(22)3-17(34-13,15(27)28)35-36(30,31)32-5-8-11(25)12(26)14(33-8)21-2-1-9(19)20-16(21)29/h1-2,6-8,10-14,22-26H,3-5,18H2,(H,27,28)(H,30,31)(H2,19,20,29)/p-1/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1	CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonate	C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@@]3(C[C@@H](O)[C@@H](O)[C@](O3)([C@H](O)C[NH3+])[H])C(=O)[O-])(=O)[O-])[C@H]([C@H]2O)O)=O)N	541.381	C17H26N4O14P	DRAKZHNWGXXUTP-XKKDATLGSA-M				pmid	23413030;	;formula	C17H26N4O14P;	;metacyc	CPD-18062
chebi:89979				PC(P-16:0/18:3(6Z,9Z,12Z))		C42H78NO7P	Lecithin	GPCho(16:0/18:3)	1-(1-Enyl-palmitoyl)-2-g-linolenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(34:3)	GPCho(16:0/18:3w6)	(2-{[(2S)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	740.047	PC(34:3)	Phosphatidylcholine(16:0/18:3w6)	1-(1-Enyl-palmitoyl)-2-gamma-linolenoyl-sn-glycero-3-phosphocholine	PC(16:0/18:3n6)	Phosphatidylcholine(16:0/18:3n6)	InChI=1S/C42H78NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,34,37,41H,6-13,15,17-19,21,23-24,26,28-33,35-36,38-40H2,1-5H3/b16-14-,22-20-,27-25-,37-34-/t41-/m0/s1	C([C@](CO/C=C\\CCCCCCCCCCCCCC)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(16:0/18:3n6)	PC(16:0/18:3)	Phosphatidylcholine(16:0/18:3)	GPCho(34:3)	PC aa C34:3	PC(16:0/18:3w6)	MNOGOEJZCHBAEJ-LGHFGPIWSA-N		chebi:36313		hmdb	HMDB11212;	;pmid	24023812;	;formula	C42H78NO7P
chebi:78465				pentacos-1-ene		n-C13H27CH=CH2	CCCCCCCCCCCCCCCCCCCCCCCC=C	C25H50	InChI=1S/C25H50/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-25H2,2H3	1-pentacosene	pentacos-1-ene	350.66450	BDWBGSCECOPTTH-UHFFFAOYSA-N		chebi:32878		cas	16980-85-1;	;reaxys	8449362;	;pmid	12564805;	;formula	C25H50;	;lipid_maps_instance	LMFA11000326
chebi:82015				Flurecol		226.22740	C14H10O3	GXAMYUGOODKVRM-UHFFFAOYSA-N	InChI=1S/C14H10O3/c15-13(16)14(17)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,17H,(H,15,16)	OC(=O)C1(O)c2ccccc2-c2ccccc12				cas	467-69-6;	;kegg	C18856;	;formula	C14H10O3
chebi:90936				alectinib		9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile	C30H34N4O2	InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3	C1OCCN(C1)C2CCN(CC2)C3=CC4=C(C=C3CC)C(C5=C(C4(C)C)NC=6C5=CC=C(C6)C#N)=O	CH 5424802	CH5424802	AF 802	alectinib	482.618	AF-802	KDGFLJKFZUIJMX-UHFFFAOYSA-N		chebi:18379	chebi:76224		wikipedia	Alectinib;	;pdbechem	EMH;	;kegg	D10542;	;formula	C30H34N4O2;	;cas	1256580-46-7;	;pmid	25205428	26464158	24736079	25228534	25526238	26682573	26579422	26752591	25678258	24887559	25736571	26753004	25398579	25876560	26751586	25556163	25428710	25502629	25349307	26739884	26487585;	;lincs	LSM-1202;	;reaxys	22302431
chebi:65647				cochinchinone B		5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one	QRQRZDHZRAXLKZ-LICLKQGHSA-N	InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-19-25(31)22(30)13-20-27(33)24-23(34-28(19)20)14-21(29)18(26(24)32)11-9-16(3)4/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+	CC(C)=CCC\\C(C)=C\\Cc1c(O)c(O)cc2c1oc1cc(O)c(CC=C(C)C)c(O)c1c2=O	1,3,6,7-tetrahydroxy-2-(3-methyl-2-butenyl)-5-(3,7-dimethyl-2,6-octadienyl)xanthone	C28H32O6	464.55010		chebi:51149		reaxys	11075724;	;formula	C28H32O6;	;pmid	16310231
chebi:130936				LSM-42484		HKSWFDSECWATDS-KCZVDYSFSA-N	C22H32N2O4	CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2CO)C(=O)C)CN(C(C)C)C(=O)COC	388.501	InChI=1S/C22H32N2O4/c1-6-7-17-8-10-18(11-9-17)22-19(24(16(4)26)20(22)13-25)12-23(15(2)3)21(27)14-28-5/h6-11,15,19-20,22,25H,12-14H2,1-5H3/t19-,20-,22-/m1/s1				lincs	LSM-42484;	;formula	C22H32N2O4
chebi:52025				8-hydroxyfurocoumarin		8-hydroxyfurocoumarins	197.12320	an 8-hydroxyfurocoumarin	Oc1c2oc([*])c([*])c2c([*])c2c([*])c([*])c(=O)oc12	8-hydroxyfuranocoumarin	8-hydroxyfuranocoumarins	C11HO4R5				formula	C11HO4R5
chebi:97583				N-[(2S,3R)-4-[(4-fluorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide		InChI=1S/C21H29FN4O5S/c1-15(20(31-4)13-25(3)21(28)19-11-23-9-10-24-19)12-26(16(2)14-27)32(29,30)18-7-5-17(22)6-8-18/h5-11,15-16,20,27H,12-14H2,1-4H3/t15-,16+,20-/m1/s1	468.544	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@@H](CN(C)C(=O)C2=NC=CN=C2)OC	DJBLUNZOFTWTAE-GQIGUUNPSA-N	C21H29FN4O5S		chebi:35358		lincs	LSM-8962;	;formula	C21H29FN4O5S
chebi:50506				phentermine hydrochloride		2-methyl-1-phenylpropan-2-aminium chloride	1-Phenyl-2-methyl-2-aminopropane hydrochloride	Adipex-P	Phenyl-t-butylamine hydrochloride	NCAIGTHBQTXTLR-UHFFFAOYSA-N	Benzeneethanamine, alpha,alpha-dimethyl, hydrochloride	185.69348	[Cl-].CC(C)([NH3+])Cc1ccccc1	C10H16ClN	C10H15N.HCl	InChI=1S/C10H15N.ClH/c1-10(2,11)8-9-6-4-3-5-7-9;/h3-7H,8,11H2,1-2H3;1H				cas	1197-21-3;	;beilstein	3912379;	;kegg	D05459;	;formula	C10H16ClN	C10H15N.HCl;	;drugbank	DB00191
chebi:94544				2-amino-N'-[(3-methoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-4-methyl-5-thiazolecarbohydrazide		GWZNPASNPCZNMZ-UHFFFAOYSA-N	306.342	InChI=1S/C13H14N4O3S/c1-7-11(21-13(14)16-7)12(19)17-15-6-8-3-4-9(18)10(5-8)20-2/h3-6,15H,1-2H3,(H2,14,16)(H,17,19)	CC1=C(SC(=N1)N)C(=O)NNC=C2C=CC(=O)C(=C2)OC	C13H14N4O3S				lincs	LSM-5379;	;formula	C13H14N4O3S
chebi:51887				BODIPY FL-X		502.31883	6-((4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionyl)amino)hexanoic acid, succinimidyl ester	Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)=[N+]1[B-]2(F)F	InChI=1S/C24H29BF2N4O5/c1-16-14-17(2)29-20(16)15-19-8-7-18(30(19)25(29,26)27)9-10-21(32)28-13-5-3-4-6-24(35)36-31-22(33)11-12-23(31)34/h7-8,14-15H,3-6,9-13H2,1-2H3,(H,28,32)	C24H29BF2N4O5	AWACOFBGFAKYPF-UHFFFAOYSA-N				formula	C24H29BF2N4O5
chebi:105219				7-(4-methoxyphenyl)-2-(1-pyrrolyl)-[1,2,4]triazolo[1,5-a]pyrimidine		CIVZTKAQLNKZRZ-UHFFFAOYSA-N	291.308	COC1=CC=C(C=C1)C2=CC=NC3=NC(=NN23)N4C=CC=C4	C16H13N5O	InChI=1S/C16H13N5O/c1-22-13-6-4-12(5-7-13)14-8-9-17-15-18-16(19-21(14)15)20-10-2-3-11-20/h2-11H,1H3				lincs	LSM-16582;	;formula	C16H13N5O
chebi:80191				(3R,2'S)-Myxol 2'-(2,4-di-O-methyl-alpha-L-fucoside)		YNIWMLHSONPLJN-DKXBYFALSA-N	C48H70O7	759.06520	CO[C@@H]1[C@H](C)O[C@@H](O[C@@H](\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)O)[C@@H](OC)[C@@H]1O	InChI=1S/C48H70O7/c1-33(19-14-15-20-34(2)22-17-25-36(4)27-29-41-38(6)31-40(49)32-47(41,8)9)21-16-23-35(3)24-18-26-37(5)28-30-42(48(10,11)51)55-46-45(53-13)43(50)44(52-12)39(7)54-46/h14-30,39-40,42-46,49-51H,31-32H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,29-27+,30-28+,33-19+,34-20+,35-23+,36-25+,37-26+/t39-,40+,42-,43+,44+,45-,46-/m0/s1				kegg	C15937;	;formula	C48H70O7
chebi:8770				Radiatin		InChI=1S/C19H24O6/c1-8(2)17(22)25-16-13-10(4)18(23)24-15(13)14(21)9(3)11-6-7-12(20)19(11,16)5/h6-7,9-11,13-16,21H,1H2,2-5H3/t9-,10-,11-,13+,14+,15-,16-,19-/m0/s1	348.391	UAGDSHSRQZJWSQ-HYJBFAGTSA-N	C[C@H]1[C@@H]2[C@H](OC1=O)[C@H](O)[C@@H](C)[C@@H]1C=CC(=O)[C@@]1(C)[C@H]2OC(=O)C(C)=C	Radiatin	C19H24O6		chebi:37667		cas	25873-31-8;	;kegg	C09539;	;knapsack	C00003360;	;formula	C19H24O6
chebi:73849				Glu-Ala		alpha-glutamylalanine	218.20720	L-alpha-glutamyl-L-alanine	InChI=1S/C8H14N2O5/c1-4(8(14)15)10-7(13)5(9)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1	L-alpha-Glu-L-Ala	L-Glu-L-Ala	C8H14N2O5	C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O	N-L-alpha-glutamyl-L-alanine	JZDHUJAFXGNDSB-WHFBIAKZSA-N	EA	glutamylalanine	alpha-Glu-Ala		chebi:46761		cas	21064-18-6;	;hmdb	HMDB03764;	;reaxys	1728326;	;formula	C8H14N2O5
chebi:96710				1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		KPXBVFREPGCPQF-RNHFSVANSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC=C3OC)[C@@H](C)CO	InChI=1S/C28H36N4O5/c1-18(2)11-12-21-13-22-26(29-14-21)37-25(19(3)15-32(27(22)34)20(4)17-33)16-31(5)28(35)30-23-9-7-8-10-24(23)36-6/h7-10,13-14,18-20,25,33H,15-17H2,1-6H3,(H,30,35)/t19-,20+,25+/m1/s1	508.610	C28H36N4O5				lincs	LSM-8089;	;formula	C28H36N4O5
chebi:34574				Bis(3-azidopyridinium)-1,10-decane perchlorate		C20H28N8.2Cl	451.397	[Cl-].[Cl-].[N-]=[N+]=Nc1ccc[n+](CCCCCCCCCC[n+]2cccc(c2)N=[N+]=[N-])c1	DAPA	KVRMFYJZXMVCOK-UHFFFAOYSA-L	InChI=1S/C20H28N8.2ClH/c21-25-23-19-11-9-15-27(17-19)13-7-5-3-1-2-4-6-8-14-28-16-10-12-20(18-28)24-26-22;;/h9-12,15-18H,1-8,13-14H2;2*1H/q+2;;/p-2	Bis(3-azidopyridinium)-1,10-decane perchlorate				kegg	C13679;	;formula	C20H28N8.2Cl
chebi:84099				2-carboxylauroyl-CoA(5-)		988.80900	2-carboxylauroyl-coenzyme A(5-)	HTUIBXOOEUBPLS-NJLCRHPKSA-I	2-carboxydodecanoyl-coenzyme A(5-)	C34H53N7O19P3S	2-carboxydodecanoyl-CoA(5-)	2-carboxydodecanoyl-CoA	CCCCCCCCCCC(C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C34H58N7O19P3S/c1-4-5-6-7-8-9-10-11-12-21(32(46)47)33(48)64-16-15-36-23(42)13-14-37-30(45)27(44)34(2,3)18-57-63(54,55)60-62(52,53)56-17-22-26(59-61(49,50)51)25(43)31(58-22)41-20-40-24-28(35)38-19-39-29(24)41/h19-22,25-27,31,43-44H,4-18H2,1-3H3,(H,36,42)(H,37,45)(H,46,47)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-5/t21?,22-,25-,26-,27+,31-/m1/s1		chebi:84128		pmid	19436070;	;formula	C34H53N7O19P3S
chebi:48491				methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate		COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)OC(C)(C)C	C24H24Cl2N2O4	methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate	InChI=1S/C24H24Cl2N2O4/c1-24(2,3)32-23(30)28-20(22(29)31-4)13-14-8-10-18-15(12-14)9-11-19(27-18)21-16(25)6-5-7-17(21)26/h5-12,20H,13H2,1-4H3,(H,28,30)	WHGRXJGDURXZBN-UHFFFAOYSA-N	2-[(tert-butoxycarbonyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate	475.36400		chebi:23003	chebi:25248	chebi:23697		patent	EP1870402;	;formula	C24H24Cl2N2O4
chebi:81668				2,4,5-Trihydroxytoluene		140.13660	C7H8O3	Cc1cc(O)c(O)cc1O	QKGQHTCUNGPCIA-UHFFFAOYSA-N	InChI=1S/C7H8O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,8-10H,1H3				cas	1124-09-0;	;kegg	C18317;	;formula	C7H8O3
chebi:47419				3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide		[H]Oc1c(Br)c([H])c(c([H])c1Br)C(=O)c1c(oc2c([H])c(c([H])c([H])c12)S(=O)(=O)N([H])c1c([H])c([H])c(c([H])c1[H])S(=O)(=O)N([H])c1nc([H])c([H])s1)C([H])([H])C([H])([H])[H]	3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE	741.45108	SXKBTDJJEQQEGE-UHFFFAOYSA-N	3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide	InChI=1S/C26H19Br2N3O7S3/c1-2-21-23(24(32)14-11-19(27)25(33)20(28)12-14)18-8-7-17(13-22(18)38-21)41(36,37)30-15-3-5-16(6-4-15)40(34,35)31-26-29-9-10-39-26/h3-13,30,33H,2H2,1H3,(H,29,31)	C26H19Br2N3O7S3		chebi:35358		pdbechem	FRJ;	;formula	C26H19Br2N3O7S3
chebi:128075				(6R,7R,8S)-8-(hydroxymethyl)-4-(1-oxopropyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C23H23N3O3/c1-2-21(28)25-13-19-23(20(15-27)26(19)22(29)14-25)18-9-7-16(8-10-18)5-6-17-4-3-11-24-12-17/h3-4,7-12,19-20,23,27H,2,13-15H2,1H3/t19-,20+,23+/m0/s1	389.448	HIXZTRBEXPKGLV-MIZPHKNDSA-N	CCC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4	C23H23N3O3				lincs	LSM-39631;	;formula	C23H23N3O3
chebi:102076				(2S,3R,4R)-4-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-2-azetidinecarbonitrile		342.414	InChI=1S/C18H18N2O3S/c19-11-16-18(15-9-5-2-6-10-15)17(12-21)20(16)24(22,23)13-14-7-3-1-4-8-14/h1-10,16-18,21H,12-13H2/t16-,17+,18-/m1/s1	C1=CC=C(C=C1)CS(=O)(=O)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=CC=C3)CO	SEDZELNMUHOWSZ-FGTMMUONSA-N	C18H18N2O3S				lincs	LSM-13436;	;formula	C18H18N2O3S
chebi:97522				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C28H34F3N3O6/c1-17-13-34(10-9-28(29,30)31)18(2)15-38-23-12-20(6-7-21(23)27(36)33(3)14-25(17)37-4)32-26(35)19-5-8-22-24(11-19)40-16-39-22/h5-8,11-12,17-18,25H,9-10,13-16H2,1-4H3,(H,32,35)/t17-,18-,25+/m1/s1	565.582	RXVPCSLMNQSOJP-GAKIBJFNSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	C28H34F3N3O6		chebi:24995		lincs	LSM-8901;	;formula	C28H34F3N3O6
chebi:97614				1-[(4R,7S,8R)-5-(2-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C	C28H37FN4O5	528.617	IESMZGXEKVWDTA-CEYNDMKZSA-N	InChI=1S/C28H37FN4O5/c1-6-13-30-28(36)31-20-11-12-24-22(14-20)26(34)32(4)16-25(37-5)18(2)15-33(19(3)17-38-24)27(35)21-9-7-8-10-23(21)29/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H2,30,31,36)/t18-,19+,25-/m0/s1		chebi:24995		lincs	LSM-8993;	;formula	C28H37FN4O5
chebi:118387				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]urea		CC1=C(C(=NO1)C)NC(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)N3CCCCC3	C19H28N4O5	InChI=1S/C19H28N4O5/c1-12-18(13(2)28-22-12)21-19(26)20-15-7-6-14(27-16(15)11-24)10-17(25)23-8-4-3-5-9-23/h6-7,14-16,24H,3-5,8-11H2,1-2H3,(H2,20,21,26)/t14-,15+,16+/m0/s1	VMTZMCYUUHONMK-ARFHVFGLSA-N	392.450				lincs	LSM-29836;	;formula	C19H28N4O5
chebi:43833				N-(\{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl\}carbonyl)-L-valine		InChI=1S/C20H23N5O4/c1-10(2)15(19(28)29)23-17(26)12-6-3-11(4-7-12)5-8-13-9-22-16-14(13)18(27)25-20(21)24-16/h3-4,6-7,9-10,15H,5,8H2,1-2H3,(H,23,26)(H,28,29)(H4,21,22,24,25,27)/t15-/m0/s1	C20H23N5O4	397.42792	2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC ACID	N-({4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl}carbonyl)-L-valine	MYENGRJSPURSQB-HNNXBMFYSA-N	[H]OC(=O)[C@@]([H])(N([H])C(=O)c1c([H])c([H])c(c([H])c1[H])C([H])([H])C([H])([H])c1c([H])n([H])c2nc(N([H])[H])n([H])c(=O)c12)C([H])(C([H])([H])[H])C([H])([H])[H]				pdbechem	LYD;	;formula	C20H23N5O4
chebi:34564				Benzo[a]pyrene-9,10-oxide		Benzo[a]pyrene-9,10-oxide	GOEJUYABKOTLJA-UHFFFAOYSA-N	C20H12O	Benzo[a]pyrene-9,10-epoxide	O1C2C=Cc3cc4ccc5cccc6ccc(c3C12)c4c56	InChI=1S/C20H12O/c1-2-11-4-5-13-10-14-7-9-16-20(21-16)19(14)15-8-6-12(3-1)17(11)18(13)15/h1-10,16,20H	268.309				cas	36504-66-2;	;kegg	C14849;	;formula	C20H12O
chebi:242				(5S)-6-Hydroxy-5-isopropenyl-2-methylhexanoate		186.249	InChI=1S/C10H18O3/c1-7(2)9(6-11)5-4-8(3)10(12)13/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/t8?,9-/m0/s1	C10H17O3	(5S)-6-Hydroxy-5-isopropenyl-2-methylhexanoate	CC(CC[C@@H](CO)C(C)=C)C(O)=O	QJXGZJIBSSFJPK-GKAPJAKFSA-N				kegg	C11420;	;formula	C10H17O3
chebi:71475				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp		Manalpha1-2Manalpha1-2Manalpha1-3Manalpha	Mana1-2Mana1-2Mana1-3Mana	InChI=1S/C24H42O21/c25-1-5-9(29)13(33)16(36)22(40-5)44-19-14(34)10(30)7(3-27)42-24(19)45-20-15(35)11(31)6(2-26)41-23(20)43-18-12(32)8(4-28)39-21(38)17(18)37/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-/m1/s1	666.57770	UZWXUGRXLQVMOY-YCPSAUHXSA-N	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man	alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-alpha-D-mannose	OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranose	C24H42O21				pmid	19443021	25568069;	;formula	C24H42O21;	;reaxys	21055502
chebi:63450				masitinib		AB1010	498.64200	InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)	AB-1010	4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)benzamide	C28H30N6OS	WJEOLQLKVOPQFV-UHFFFAOYSA-N	CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(C)c(Nc2nc(cs2)-c2cccnc2)c1	masitinib	AB 1010		chebi:22702		cas	790299-79-5;	;lincs	LSM-1130;	;pmid	21333567	19549290	21668810	20211560	21504563	20033487	21034327	19789626;	;formula	C28H30N6OS;	;reaxys	12083382
chebi:109123				N-(2-fluorophenyl)-3-[4-(2-fluorophenyl)-1-piperazinyl]propanamide		C19H21F2N3O	345.387	ZNBQFFOQYNKMNF-UHFFFAOYSA-N	InChI=1S/C19H21F2N3O/c20-15-5-1-3-7-17(15)22-19(25)9-10-23-11-13-24(14-12-23)18-8-4-2-6-16(18)21/h1-8H,9-14H2,(H,22,25)	C1CN(CCN1CCC(=O)NC2=CC=CC=C2F)C3=CC=CC=C3F				lincs	LSM-20521;	;formula	C19H21F2N3O
chebi:61236				flavoxate(1+)		flavoxate cation	1-(2-{[(3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)carbonyl]oxy}ethyl)piperidinium	392.46750	SPIUTQOUKAMGCX-UHFFFAOYSA-O	C24H26NO4	Cc1c(oc2c(cccc2c1=O)C(=O)OCC[NH+]1CCCCC1)-c1ccccc1	InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3/p+1				formula	C24H26NO4
chebi:95073				N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-phenylanilino)-5-pyrimidinecarboxamide		433.504	QGZYDVAGYRLSKP-UHFFFAOYSA-N	InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)	C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=NC=C(C=N3)C(=O)NCCCCCCC(=O)NO	C24H27N5O3		chebi:78574		lincs	LSM-6324;	;formula	C24H27N5O3
chebi:115523				2-[[(3-bromophenyl)-oxomethyl]amino]-5-hydroxybenzoic acid		InChI=1S/C14H10BrNO4/c15-9-3-1-2-8(6-9)13(18)16-12-5-4-10(17)7-11(12)14(19)20/h1-7,17H,(H,16,18)(H,19,20)	C1=CC(=CC(=C1)Br)C(=O)NC2=C(C=C(C=C2)O)C(=O)O	RTWXTCVRZFFJIJ-UHFFFAOYSA-N	C14H10BrNO4	336.138		chebi:22702		lincs	LSM-26980;	;formula	C14H10BrNO4
chebi:99155				1-[(2R,3R,6S)-6-[2-(4-cyclopropyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2,5-difluorophenyl)urea		C1C[C@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3CC3)CO)NC(=O)NC4=C(C=CC(=C4)F)F	C20H25F2N5O3	HBSXUOUHADHDTK-GMBSWORKSA-N	421.442	InChI=1S/C20H25F2N5O3/c21-13-3-5-15(22)17(9-13)24-20(29)23-16-6-4-14(30-19(16)11-28)7-8-27-10-18(25-26-27)12-1-2-12/h3,5,9-10,12,14,16,19,28H,1-2,4,6-8,11H2,(H2,23,24,29)/t14-,16+,19-/m0/s1				lincs	LSM-10534;	;formula	C20H25F2N5O3
chebi:51352				benzylpenicillin benzathine		benzatina bencilpenicilina	Lentopenil	N,N'-dibenzylethylenediamine bis(benzyl penicillin)	909.12588	Extencilline	bicillin	BVGLIYRKPOITBQ-ANPZCEIESA-N	benzathine benzylpenicillin	Penidural	Permapen	penicillin G benzathine anhydrous	Bicillin L-A	Beacillin	N,N'-dibenzylethane-1,2-diaminium bis{2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate}	Cepacilina	benzathini benzylpenicillinum	Tardocillin	penicillin G salt of N,N'-dibenzylethylenediamine	benzylpenicillin dibenzylethylenediamine salt	InChI=1S/2C16H18N2O4S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14-;/m11./s1	C48H56N6O8S2	benzathine benzylpenicilline	[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O	penicillin G benzathine				wikipedia	Benzathine_benzylpenicillin;	;formula	C48H56N6O8S2;	;cas	1538-09-6;	;patent	US2627491;	;reaxys	4122035;	;pmid	24468375	765515	23060081	9241301	7396623
chebi:110522				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]methanesulfonamide		CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)N4CCOCC4	C19H26N2O7S	InChI=1S/C19H26N2O7S/c1-29(24,25)20-12-2-3-16-14(8-12)15-9-13(27-17(11-22)19(15)28-16)10-18(23)21-4-6-26-7-5-21/h2-3,8,13,15,17,19-20,22H,4-7,9-11H2,1H3/t13-,15-,17-,19+/m1/s1	DXACVWBRXAONJE-VWMOJTHMSA-N	426.486		chebi:35358		lincs	LSM-21969;	;formula	C19H26N2O7S
chebi:113027				6-[[[(5-bromo-3-phenyl-1H-indol-2-yl)-oxomethyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid		JJRUBNNGACEDKE-UHFFFAOYSA-N	COC1=C(C(=C(C=C1)C=NNC(=O)C2=C(C3=C(N2)C=CC(=C3)Br)C4=CC=CC=C4)C(=O)O)OC	C25H20BrN3O5	522.348	InChI=1S/C25H20BrN3O5/c1-33-19-11-8-15(21(25(31)32)23(19)34-2)13-27-29-24(30)22-20(14-6-4-3-5-7-14)17-12-16(26)9-10-18(17)28-22/h3-13,28H,1-2H3,(H,29,30)(H,31,32)		chebi:46921		lincs	LSM-24437;	;formula	C25H20BrN3O5
chebi:115129				(5S,6S,9R)-14-[[cyclobutyl(oxo)methyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		C26H40N4O5	SZRRAHWFAJRXLY-YZZKKUAISA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	InChI=1S/C26H40N4O5/c1-16(2)27-26(33)30-13-17(3)23(34-6)14-29(5)25(32)21-11-10-20(12-22(21)35-15-18(30)4)28-24(31)19-8-7-9-19/h10-12,16-19,23H,7-9,13-15H2,1-6H3,(H,27,33)(H,28,31)/t17-,18+,23+/m0/s1	488.621		chebi:24995		lincs	LSM-26590;	;formula	C26H40N4O5
chebi:103480				3-cyclohexyl-1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		STZYNHZFNFWBAK-SODQHWRNSA-N	InChI=1S/C33H55N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24+,25-,30-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	C33H55N5O6	617.821		chebi:24995		lincs	LSM-14824;	;formula	C33H55N5O6
chebi:114250				3-(1-hydroxy-5,5-dimethyl-4-phenyl-2H-imidazol-2-yl)pyridine		C16H17N3O	InChI=1S/C16H17N3O/c1-16(2)14(12-7-4-3-5-8-12)18-15(19(16)20)13-9-6-10-17-11-13/h3-11,15,20H,1-2H3	CC1(C(=NC(N1O)C2=CN=CC=C2)C3=CC=CC=C3)C	ILDXDHGIXWBHLY-UHFFFAOYSA-N	267.326				lincs	LSM-25710;	;formula	C16H17N3O
chebi:111153				(3R,9S,10R)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		InChI=1S/C25H43N3O4/c1-18-15-28(19(2)17-29)25(30)22-14-21(27(6)7)11-12-23(22)32-20(3)10-8-9-13-31-24(18)16-26(4)5/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19-,20-,24-/m1/s1	C25H43N3O4	PQNWFIFCFFWMJI-DBYOASNMSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C	449.628		chebi:24995		lincs	LSM-22596;	;formula	C25H43N3O4
chebi:42632				2-(4-\{5-[(1H-benzimidazol-2-ylamino)methyl]thiophen-2-yl\}-1,3-thiazol-2-yl)guanidine		2-(4-{5-[(1H-benzimidazol-2-ylamino)methyl]thiophen-2-yl}-1,3-thiazol-2-yl)guanidine	N''-(4-(5-((1H-BENZIMIDAZOL-2-YLAMINO)METHYL)-2-THIENYL)-1,3-THIAZOL-2-YL)GUANIDINE	CKJGKHXCUDWFDC-UHFFFAOYSA-N	InChI=1S/C16H15N7S2/c17-14(18)23-16-22-12(8-24-16)13-6-5-9(25-13)7-19-15-20-10-3-1-2-4-11(10)21-15/h1-6,8H,7H2,(H2,19,20,21)(H4,17,18,22,23)	C16H15N7S2	[H]N([H])C(=Nc1nc(c([H])s1)-c1sc(c([H])c1[H])C([H])([H])N([H])c1nc2c([H])c([H])c([H])c([H])c2n1[H])N([H])[H]	369.46948				pdbechem	FR0;	;formula	C16H15N7S2
chebi:121818				2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]thio]-N-(1,1-dioxo-3-thiolanyl)-N-(2-methylpropyl)acetamide		InChI=1S/C18H22ClN3O3S4/c1-12(2)9-21(15-7-8-29(24,25)11-15)16(23)10-27-17-20-22(18(26)28-17)14-5-3-13(19)4-6-14/h3-6,12,15H,7-11H2,1-2H3	492.104	CC(C)CN(C1CCS(=O)(=O)C1)C(=O)CSC2=NN(C(=S)S2)C3=CC=C(C=C3)Cl	HXEFBYAPNRBENZ-UHFFFAOYSA-N	C18H22ClN3O3S4		chebi:35683		lincs	LSM-33261;	;formula	C18H22ClN3O3S4
chebi:291902				eptifibatide		S(1),S(6)-cyclo[N(6)-carbamimidoyl-N(2)-(3-sulfanylpropanoyl)-L-lysylglycyl-L-alpha-aspartyl-L-tryptophyl-L-prolyl-L-cysteinamide]	InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)/t22-,23-,24-,25-,26-/m0/s1	N(6)-amidino-N(2)-(3-mercaptopropionyl)-L-lysylglycyl-L-alpha-aspartyl-L-tryptophyl-L-prolyl-L-cysteinamide, cyclic(1-6)-disulfide	831.96200	CZKPOZZJODAYPZ-LROMGURASA-N	[(3R,11S,17S,20S,25aS)-11-(4-carbamimidamidobutyl)-3-carbamoyl-20-(1H-indol-3-ylmethyl)-1,9,12,15,18,21-hexaoxodocosahydro-7H-pyrrolo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotricosin-17-yl]acetic acid	[H][C@@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCCNC(N)=N)NC(=O)CCSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(N)=O	C35H49N11O9S2	EPTIFIBATIDE		chebi:35489	chebi:24613		wikipedia	Eptifibatide;	;cas	188627-80-7;	;kegg	D06888;	;formula	C35H49N11O9S2;	;patent	US5686570;	;beilstein	9608167;	;drugbank	DB00063
chebi:83312				olodaterol(1+)		387.44890	N-[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]-1-(4-methoxyphenyl)-2-methylpropan-2-aminium	C21H27N2O5	InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/p+1/t18-/m0/s1	COUYJEVMBVSIHV-SFHVURJKSA-O	COc1ccc(CC(C)(C)[NH2+]C[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1				formula	C21H27N2O5
chebi:24768				iduronates				chebi:24591		formula	
chebi:83929				3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate(1-)		2-acetamido-1-O-[(3-aminopropoxy)phosphinato]-2-deoxy-alpha-D-glucopyranose	357.27470	CSFNIJGKDHLOAC-ISUQUUIWSA-M	2-acetamido-2-deoxy-alpha-D-glucopyranosyl 3-aminopropyl phosphate	3-aminopropyl 2-acetamido-2-deoxy-alpha-D-glucose-1-phosphate(1-)	InChI=1S/C11H23N2O9P/c1-6(15)13-8-10(17)9(16)7(5-14)21-11(8)22-23(18,19)20-4-2-3-12/h7-11,14,16-17H,2-5,12H2,1H3,(H,13,15)(H,18,19)/p-1/t7-,8-,9-,10-,11-/m1/s1	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OCCCN	C11H22N2O9P	N-acetyl-1-O-[(3-aminopropoxy)phosphinato]-2-deoxy-alpha-D-glucosamine				pmid	25383107;	;formula	C11H22N2O9P
chebi:108774				N-[(2R,3R)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		PUSPJJJYURZHGK-UZEJHQAJSA-N	608.607	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	C29H35F3N4O7	InChI=1S/C29H35F3N4O7/c1-17-13-36(18(2)15-37)27(39)11-19-10-20(33-26(38)8-9-29(30,31)32)4-6-22(19)43-25(17)14-35(3)28(40)34-21-5-7-23-24(12-21)42-16-41-23/h4-7,10,12,17-18,25,37H,8-9,11,13-16H2,1-3H3,(H,33,38)(H,34,40)/t17-,18+,25+/m1/s1				lincs	LSM-20173;	;formula	C29H35F3N4O7
chebi:48364				3,3,6,6,8a-pentamethyltetrahydro-1,8-dioxa-4a-azanaphthalene		3,3,7,7,9a-pentamethyltetrahydro-2H,6H-[1,3]oxazino[2,3-b][1,3]oxazine	3,3,6,6,8a-pentamethyl-1,8-dioxaquinolizidine	InChI=1S/C12H23NO2/c1-10(2)6-13-7-11(3,4)9-15-12(13,5)14-8-10/h6-9H2,1-5H3	CC1(C)COC2(C)OCC(C)(C)CN2C1	HXCGBGUJRISVDD-UHFFFAOYSA-N	C12H23NO2	213.31656	3,3,6,6,8a-Pentamethyl-tetrahydro-1,8-dioxa-4a-aza-naphthalene				patent	WO2007024836;	;formula	C12H23NO2
chebi:107318				N-(9-ethyl-3-carbazolyl)-2-[[4-ethyl-5-(2-furanyl)-1,2,4-triazol-3-yl]thio]acetamide		CCN1C2=C(C=C(C=C2)NC(=O)CSC3=NN=C(N3CC)C4=CC=CO4)C5=CC=CC=C51	OKUUCTJPQJBHRR-UHFFFAOYSA-N	445.539	InChI=1S/C24H23N5O2S/c1-3-28-19-9-6-5-8-17(19)18-14-16(11-12-20(18)28)25-22(30)15-32-24-27-26-23(29(24)4-2)21-10-7-13-31-21/h5-14H,3-4,15H2,1-2H3,(H,25,30)	C24H23N5O2S				lincs	LSM-18672;	;formula	C24H23N5O2S
chebi:5457				glycerophosphoglycerol		InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)	bis(2,3-dihydroxypropyl) hydrogen phosphate	OCC(O)COP(O)(=O)OCC(O)CO	C6H15O8P	LLCSXHMJULHSJN-UHFFFAOYSA-N	246.15230		chebi:24360		beilstein	1727736;	;cas	6418-92-4;	;kegg	C03274;	;reaxys	1727736;	;formula	C6H15O8P
chebi:25638				octadienoic acid		octadienoic acids		chebi:26208	chebi:59554		
chebi:93606				N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-(4-morpholinyl)-9-(3-thiophenyl)-6-purinamine		InChI=1S/C21H19ClN8OS/c22-13-1-2-15-16(9-13)26-17(25-15)10-23-19-18-20(30(12-24-18)14-3-8-32-11-14)28-21(27-19)29-4-6-31-7-5-29/h1-3,8-9,11-12H,4-7,10H2,(H,25,26)(H,23,27,28)	C1COCCN1C2=NC3=C(C(=N2)NCC4=NC5=C(N4)C=C(C=C5)Cl)N=CN3C6=CSC=C6	C21H19ClN8OS	KACBDTJKYGZZRI-UHFFFAOYSA-N	466.948		chebi:35666		lincs	LSM-4065;	;formula	C21H19ClN8OS
chebi:33575		chebi:13428	chebi:23027	chebi:13627		carboxylic acid		acides carboxyliques	RC(=O)OH	Carbonsaeure	acido carboxilico	carboxylic acid	Carbonsaeuren	CHO2R	acidos carboxilicos	45.01740	acide carboxylique	Karbonsaeure	carboxylic acids	OC([*])=O				wikipedia	Carboxylic_acid;	;pmid	18433345	17147560;	;formula	CHO2R
chebi:70826				isopentadecanoate		241.38960	C15ISO	13-methylmyristoate	C15H29O2	13-methyltetradecanoate	ZOCYQVNGROEVLU-UHFFFAOYSA-M	CC(C)CCCCCCCCCCCC([O-])=O	InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/p-1		chebi:67013	chebi:78122	chebi:57560	chebi:58953		pmid	15340492;	;formula	C15H29O2
chebi:681848				doxapram		378.50720	1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one	C24H30N2O2	doxapram	(+-)-doxapram	CCN1CC(CCN2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1	1-ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-2-pyrrolidinone	XFDJYSQDBULQSI-UHFFFAOYSA-N	InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3	Doxapram		chebi:74223		wikipedia	Doxapram;	;beilstein	628691;	;lincs	LSM-5058;	;kegg	D07873;	;formula	C24H30N2O2;	;drugbank	DB00561;	;cas	309-29-5;	;patent	US3192206	BE613734;	;pmid	19663568	26896538	4122029	20140700	527638	25819170	4126096;	;reaxys	628691
chebi:121832				N-[1-(phenylmethyl)-4-piperidinyl]-2-(3-pyridinyl)-4-quinazolinamine		C25H25N5	InChI=1S/C25H25N5/c1-2-7-19(8-3-1)18-30-15-12-21(13-16-30)27-25-22-10-4-5-11-23(22)28-24(29-25)20-9-6-14-26-17-20/h1-11,14,17,21H,12-13,15-16,18H2,(H,27,28,29)	395.500	C1CN(CCC1NC2=NC(=NC3=CC=CC=C32)C4=CN=CC=C4)CC5=CC=CC=C5	FPSNRFFFQDOELT-UHFFFAOYSA-N				lincs	LSM-33275;	;formula	C25H25N5
chebi:115346				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzenesulfonamide		HSWIGQKLSXZYGZ-GGJMMHKRSA-N	537.672	InChI=1S/C29H35N3O5S/c1-20-17-30-21(2)19-37-27-15-12-24(16-26(27)29(33)32(3)18-28(20)36-4)31-38(34,35)25-13-10-23(11-14-25)22-8-6-5-7-9-22/h5-16,20-21,28,30-31H,17-19H2,1-4H3/t20-,21+,28+/m1/s1	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C	C29H35N3O5S		chebi:24995		lincs	LSM-26803;	;formula	C29H35N3O5S
chebi:128848				4-(dimethylamino)-N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-28(36-34(41)12-9-19-37(3)4)15-18-32(31)44-33(25)23-38(5)22-27-13-16-30(17-14-27)43-29-10-7-6-8-11-29/h6-8,10-11,13-18,20,25-26,33,40H,9,12,19,21-24H2,1-5H3,(H,36,41)/t25-,26-,33+/m1/s1	JBTWBXKZNZMQHX-ZJDJHBDQSA-N	C35H46N4O5	602.765	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@H](C)CO		chebi:35618		lincs	LSM-40400;	;formula	C35H46N4O5
chebi:50237				tetramercury(2+)		VTXZHDVTZMYWTN-UHFFFAOYSA-N	InChI=1S/4Hg/q;;2*+1	tetramercury cation	tetramercury(2+)	tetramercury(2+) ion	[Hg+][Hg][Hg][Hg+]	Hg4(2+)	Hg4	802.36000				gmelin	984612;	;formula	Hg4
chebi:97231				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		556.605	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=C5F	C28H29FN2O7S	InChI=1S/C28H29FN2O7S/c1-36-19-6-4-7-21(12-19)39(34,35)31-18-9-10-25-22(11-18)23-13-20(37-26(16-32)28(23)38-25)14-27(33)30-15-17-5-2-3-8-24(17)29/h2-12,20,23,26,28,31-32H,13-16H2,1H3,(H,30,33)/t20-,23-,26+,28+/m0/s1	UQAGOAYYXRCKNS-QUPYCJFYSA-N		chebi:35358		lincs	LSM-8610;	;formula	C28H29FN2O7S
chebi:71201				xanthurenate		FBZONXHGGPHHIY-UHFFFAOYSA-M	4,8-dihydroxyquinoline-2-carboxylate	C10H6NO4	Oc1cccc2c(O)cc(nc12)C([O-])=O	204.15890	InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)/p-1		chebi:38773		wikipedia	Xanthurenic_acid;	;kegg	C02470;	;hmdb	HMDB00881;	;formula	C10H6NO4;	;pmid	22770225;	;metacyc	XANTHURENATE
chebi:94791				(1S,2R)-2-phenyl-1-cyclopropanamine		133.191	C9H11N	AELCINSCMGFISI-BDAKNGLRSA-N	C1[C@@H]([C@H]1N)C2=CC=CC=C2	InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m1/s1		chebi:18000		lincs	LSM-5943;	;formula	C9H11N
chebi:87371				1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate		462.32000	PSJDSNYTNOHIER-UHFFFAOYSA-L	C14H6O14S2	InChI=1S/C14H8O14S2/c15-5-1-3(9(19)13(29(23,24)25)11(21)7(1)17)6(16)2-4(5)10(20)14(30(26,27)28)12(22)8(2)18/h17-22H,(H,23,24,25)(H,26,27,28)/p-2	Oc1c(O)c(c(O)c2C(=O)c3c(O)c(O)c(c(O)c3C(=O)c12)S([O-])(=O)=O)S([O-])(=O)=O	1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate		chebi:33554		formula	C14H6O14S2
chebi:49139				2-deoxy-2-fluorohexose		2-deoxy-2-fluorohexose	C6H11FO5				formula	C6H11FO5
chebi:96495				LSM-7874		C25H32FN3O5S	InChI=1S/C25H32FN3O5S/c1-5-7-19-10-11-24-22(12-19)34-23(17(2)14-29(18(3)16-30)35(24,32)33)15-28(4)25(31)27-21-9-6-8-20(26)13-21/h5-13,17-18,23,30H,14-16H2,1-4H3,(H,27,31)/t17-,18+,23+/m0/s1	505.604	PICQTSXUFYQQHP-YZZKKUAISA-N	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)NC3=CC(=CC=C3)F)C)[C@H](C)CO				lincs	LSM-7874;	;formula	C25H32FN3O5S
chebi:15877		chebi:25082	chebi:14535		L-lupinate		(S)-2-amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoate	3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-L-alaninate	LJJHXRRUVASJDX-WWQRDVDESA-M	C13H17N6O3	InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/p-1/b8-2+/t9-/m0/s1	305.31272	3-[N(6)-(4-hydroxyisopentenyl)adeninyl]-L-alaninate	lupinate	C\\C(CO)=C/CNc1ncnc2n(C[C@H](N)C([O-])=O)cnc12		chebi:59814		kegg	C01513;	;formula	C13H17N6O3
chebi:107493				5-(4-methylphenyl)-N-(3-pyridinylmethyl)-3-isoxazolecarboxamide		CC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCC3=CN=CC=C3	293.321	C17H15N3O2	GRGPMWYJLYMDJJ-UHFFFAOYSA-N	InChI=1S/C17H15N3O2/c1-12-4-6-14(7-5-12)16-9-15(20-22-16)17(21)19-11-13-3-2-8-18-10-13/h2-10H,11H2,1H3,(H,19,21)				lincs	LSM-18848;	;formula	C17H15N3O2
chebi:109277				N2-(4-methylphenyl)benzene-1,2-diamine		198.264	C13H14N2	InChI=1S/C13H14N2/c1-10-6-8-11(9-7-10)15-13-5-3-2-4-12(13)14/h2-9,15H,14H2,1H3	CC1=CC=C(C=C1)NC2=CC=CC=C2N	UUFIHEBXYDLWTO-UHFFFAOYSA-N				lincs	LSM-20674;	;formula	C13H14N2
chebi:82367				Phenyl glycidyl ether		C(Oc1ccccc1)C1CO1	InChI=1S/C9H10O2/c1-2-4-8(5-3-1)10-6-9-7-11-9/h1-5,9H,6-7H2	C9H10O2	150.17450	FQYUMYWMJTYZTK-UHFFFAOYSA-N		chebi:35618		cas	122-60-1;	;kegg	C19291;	;formula	C9H10O2
chebi:109090				N-(2-furanylmethyl)-3-(2-methoxyphenyl)-4-oxo-1-phthalazinecarboxamide		C21H17N3O4	InChI=1S/C21H17N3O4/c1-27-18-11-5-4-10-17(18)24-21(26)16-9-3-2-8-15(16)19(23-24)20(25)22-13-14-7-6-12-28-14/h2-12H,13H2,1H3,(H,22,25)	BFAMULUPCYNQRW-UHFFFAOYSA-N	375.378	COC1=CC=CC=C1N2C(=O)C3=CC=CC=C3C(=N2)C(=O)NCC4=CC=CO4				lincs	LSM-20488;	;formula	C21H17N3O4
chebi:98967				2-[(2R,4aS,12aR)-8-[[(4-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		InChI=1S/C23H23ClN2O6/c1-26-18-8-7-16(11-21(27)28)32-20(18)12-31-19-9-6-15(10-17(19)23(26)30)25-22(29)13-2-4-14(24)5-3-13/h2-6,9-10,16,18,20H,7-8,11-12H2,1H3,(H,25,29)(H,27,28)/t16-,18+,20+/m1/s1	458.892	C23H23ClN2O6	SDVZNQMNQVCLRJ-KPFFTGBYSA-N	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)Cl)CC(=O)O				lincs	LSM-10346;	;formula	C23H23ClN2O6
chebi:2156				6,8-diprenylnaringenin		(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-1-benzopyran-4-one	Senegalensin	CC(C)=CCc1c(O)c(CC=C(C)C)c2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1	Lonchocarpol A	HCNLDGTUMBOHKT-NRFANRHFSA-N	InChI=1S/C25H28O5/c1-14(2)5-11-18-23(28)19(12-6-15(3)4)25-22(24(18)29)20(27)13-21(30-25)16-7-9-17(26)10-8-16/h5-10,21,26,28-29H,11-13H2,1-4H3/t21-/m0/s1	C25H28O5	408.48680		chebi:38739		kegg	C09724;	;formula	C25H28O5;	;cas	68236-11-3;	;pmid	9599265	16972201	11325248;	;knapsack	C00000954;	;reaxys	6940246
chebi:28245		chebi:39757	chebi:13050	chebi:21199	chebi:6159	chebi:21193		(S)-2-amino-6-oxopimelic acid		L-alpha-amino-epsilon-keto-pimelic acid	InChI=1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/t4-/m0/s1	(S)-2-amino-6-oxoheptanedioic acid	(2S)-2-amino-6-oxoheptanedioic acid	L-2-Amino-6-oxopimelate	C7H11NO5	189.16598	2-AMINO-6-OXOPIMELIC ACID	N[C@@H](CCCC(=O)C(O)=O)C(O)=O	UKCSFKLWNHUBDY-BYPYZUCNSA-N	L-2-Amino-6-oxoheptanedioate		chebi:36145		cas	75650-93-0;	;pdbechem	26P;	;kegg	C03871;	;formula	C7H11NO5
chebi:132089				sodium glycerol 2-phosphate		Glycerol, 2-(dihydrogen phosphate), disodium salt	Sodium 2-glycerophosphate	216.038	Disodium glycerol 2-phosphate	Sodium beta-glycerophosphate	disodium 1,3-dihydroxypropan-2-yl phosphate	Sodium beta-glycerol phosphate	InChI=1S/C3H9O6P.2Na/c4-1-3(2-5)9-10(6,7)8;;/h3-5H,1-2H2,(H2,6,7,8);;/q;2*+1/p-2	C3H7Na2O6P	Disodium glycerophosphate	OCC(CO)OP([O-])(=O)[O-].[Na+].[Na+]	Disodium beta-glycerophosphate	AVPCPPOOQICIRJ-UHFFFAOYSA-L				cas	819-83-0;	;reaxys	3744328;	;formula	C3H7Na2O6P
chebi:34911				permethrin		3-phenoxybenzyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate	3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropane carboxylic acid, (3-phenoxyphenyl) methyl ester	permethrin	391.28710	Permethrin	InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3	RLLPVAHGXHCWKJ-UHFFFAOYSA-N	CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1	C21H20Cl2O3	(3-Phenoxyphenyl)methyl (+-)-cis,trans-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate		chebi:50351		wikipedia	Permethrin;	;kegg	C14388	D05443;	;formula	C21H20Cl2O3;	;cas	52645-53-1;	;drugbank	DB04930;	;pmid	15599112	19835699	18274958	19278716	15966049	25042713	21133424	16599165	19079720	21240732	11082455	21352824	17451859	21069313	18723882	12419701	21485369	18692543	14617103	21251955	21756140	20960224	19090765	16481707	21809414	21812972	15663293	21235202	19962303	17220085	18570364	19343362	17140720	17597311	17980950	16423402;	;reaxys	5765325
chebi:90435				phosphatidylserine(18:0/20:3)		PS(18:0/20:3)	[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*	C44H80NO10P	814.0805		chebi:11750		formula	C44H80NO10P
chebi:119876				1-(2-fluorophenyl)-3-[2-(1-piperidinyl)phenyl]urea		RPPKURVOLUUZJI-UHFFFAOYSA-N	C18H20FN3O	C1CCN(CC1)C2=CC=CC=C2NC(=O)NC3=CC=CC=C3F	InChI=1S/C18H20FN3O/c19-14-8-2-3-9-15(14)20-18(23)21-16-10-4-5-11-17(16)22-12-6-1-7-13-22/h2-5,8-11H,1,6-7,12-13H2,(H2,20,21,23)	313.370				lincs	LSM-31320;	;formula	C18H20FN3O
chebi:85162				9'-hydroxyabscisic acid		InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6-/t14-,15+/m0/s1	C\\C(\\C=C\\[C@@]1(O)C(C)=CC(=O)C[C@@]1(C)CO)=C\\C(O)=O	(2Z,4E)-5-[(1R,6S)-1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid	9'-HOABA	C15H20O5	AVFORCKFTWHFAR-QOMXHDIWSA-N	280.31630		chebi:15734	chebi:35871	chebi:26878		metacyc	CPD-7728;	;formula	C15H20O5
chebi:104449				4-fluoro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C27H36FN3O4/c1-6-13-31-15-18(2)25(34-5)16-30(4)27(33)23-12-11-22(14-24(23)35-17-19(31)3)29-26(32)20-7-9-21(28)10-8-20/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H,29,32)/t18-,19-,25+/m0/s1	QPDYUGYUVJBCGY-XHNVNVPESA-N	C27H36FN3O4	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@@H]1C)C)OC)C	485.592		chebi:24995		lincs	LSM-15813;	;formula	C27H36FN3O4
chebi:50475		chebi:40368	chebi:50474		phenanthren-9-amine		9-AMINOPHENANTHRENE	193.24388	9-phenanthrylamine	Nc1cc2ccccc2c2ccccc12	9-phenanthrenamine	C14H11N	9-aminophenanthrene	KIHQWOBUUIPWAN-UHFFFAOYSA-N	phenanthren-9-amine	InChI=1S/C14H11N/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,15H2		chebi:50473		cas	947-73-9;	;drugbank	DB03369;	;pdbechem	9AP;	;beilstein	2209422;	;formula	193.24388	C14H11N
chebi:95008				N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzamide		PQAPVTKIEGUPRN-UHFFFAOYSA-N	573.701	InChI=1S/C33H35NO6S/c1-20(2)25-11-7-6-10-21(25)18-22-19-26(30(36)31(37)29(22)35)32(38)34-23-14-16-24(17-15-23)41(39,40)28-13-9-8-12-27(28)33(3,4)5/h6-17,19-20,35-37H,18H2,1-5H3,(H,34,38)	CC(C)C1=CC=CC=C1CC2=C(C(=C(C(=C2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)C4=CC=CC=C4C(C)(C)C)O)O)O	C33H35NO6S		chebi:22702		lincs	LSM-6236;	;formula	C33H35NO6S
chebi:119959				3-(4-fluorophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene 1-oxide		InChI=1S/C22H17FO4S/c1-25-16-7-3-14(4-8-16)22-21(27-17-9-5-15(23)6-10-17)19-12-11-18(26-2)13-20(19)28(22)24/h3-13H,1-2H3	COC1=CC=C(C=C1)C2=C(C3=C(S2=O)C=C(C=C3)OC)OC4=CC=C(C=C4)F	C22H17FO4S	396.433	LUHKAFLEPLFVGB-UHFFFAOYSA-N		chebi:35618		lincs	LSM-31402;	;formula	C22H17FO4S
chebi:26558				ribonucleoside monophosphate		ribonucleoside monophosphates		chebi:17188		formula	
chebi:95428				(3R,9R,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		WIYHORLWMFSPCL-QJWQVSSASA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	InChI=1S/C32H47N3O6/c1-22-17-35(23(2)20-36)32(37)27-16-26(33(4)5)11-13-28(27)41-24(3)9-7-8-14-38-31(22)19-34(6)18-25-10-12-29-30(15-25)40-21-39-29/h10-13,15-16,22-24,31,36H,7-9,14,17-21H2,1-6H3/t22-,23-,24-,31+/m1/s1	569.733	C32H47N3O6		chebi:24995		lincs	LSM-6807;	;formula	C32H47N3O6
chebi:62992				S. flexneri serotype 5b O-specific polysaccharide		[2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha-(1->2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->]n	[2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->]n	Shigella flexneri serotype 5b O-specific polysaccharide	(C38H63NO27)n				pmid	6196376;	;formula	(C38H63NO27)n
chebi:124693				1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		InChI=1S/C31H42N4O6/c1-20-15-35(21(2)18-36)30(37)24-10-7-11-25(33-31(38)32-23-12-13-26-27(14-23)40-19-39-26)29(24)41-28(20)17-34(3)16-22-8-5-4-6-9-22/h7,10-14,20-22,28,36H,4-6,8-9,15-19H2,1-3H3,(H2,32,33,38)/t20-,21+,28+/m0/s1	C31H42N4O6	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CN(C)CC5CCCCC5)[C@H](C)CO	KBZQIAXZFNHUTI-BALWLHIASA-N	566.690				lincs	LSM-36135;	;formula	C31H42N4O6
chebi:110942				4-(dimethylamino)-N-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		MTZUJVYQNWSRMQ-FAWUNYRSSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	InChI=1S/C29H50N4O7S/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-41(7,37)38)13-14-26(25)40-23(3)11-8-9-16-39-27(21)19-32(6)28(35)12-10-15-31(4)5/h13-14,17,21-23,27,30,34H,8-12,15-16,18-20H2,1-7H3/t21-,22-,23-,27-/m0/s1	C29H50N4O7S	598.797		chebi:24995		lincs	LSM-22386;	;formula	C29H50N4O7S
chebi:78919				dotriacontahexaenoic acid		dotriacontahexaenoic acids		chebi:26208	chebi:59202	chebi:27283		formula	
chebi:6085				Jatrophatrione		TYBGBKQPLBAYQG-CJIMKZOCSA-N	314.419	InChI=1S/C20H26O3/c1-11-6-13-8-12(2)15(21)9-16-19(3,4)10-17(22)20(16,5)18(23)14(13)7-11/h6,8,11,14,16H,7,9-10H2,1-5H3/b12-8-/t11-,14-,16+,20-/m0/s1	C[C@@H]1C[C@H]2C(=C1)\\C=C(C)/C(=O)C[C@@H]1C(C)(C)CC(=O)[C@@]1(C)C2=O	C20H26O3	Jatrophatrione				cas	58298-76-3;	;kegg	C09119;	;knapsack	C00003445;	;formula	C20H26O3
chebi:107500				4-[dimethylamino(oxo)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester		InChI=1S/C12H18N2O3/c1-6-17-12(16)10-7(2)9(8(3)13-10)11(15)14(4)5/h13H,6H2,1-5H3	C12H18N2O3	CCOC(=O)C1=C(C(=C(N1)C)C(=O)N(C)C)C	238.283	CTHCFZVMGUABNT-UHFFFAOYSA-N		chebi:37622		lincs	LSM-18855;	;formula	C12H18N2O3
chebi:131095				(2S,3R)-8-(1-cyclohexenyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		481.603	InChI=1S/C28H36FN3O3/c1-19-15-32(20(2)18-33)28(34)25-13-23(22-9-5-4-6-10-22)14-30-27(25)35-26(19)17-31(3)16-21-8-7-11-24(29)12-21/h7-9,11-14,19-20,26,33H,4-6,10,15-18H2,1-3H3/t19-,20-,26-/m1/s1	C28H36FN3O3	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC(=CC=C4)F)[C@H](C)CO	AVFCLOVKAROERI-XMERXJNXSA-N				lincs	LSM-42643;	;formula	C28H36FN3O3
chebi:112050				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		483.604	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C	XOGLRDBIQQOPTC-JXQFQVJHSA-N	InChI=1S/C26H37N5O4/c1-6-7-25(32)29-21-8-9-23-22(10-21)26(33)30(4)15-24(34-5)18(2)13-31(19(3)16-35-23)14-20-11-27-17-28-12-20/h8-12,17-19,24H,6-7,13-16H2,1-5H3,(H,29,32)/t18-,19-,24-/m0/s1	C26H37N5O4		chebi:24995		lincs	LSM-23463;	;formula	C26H37N5O4
chebi:119333				LSM-30782		BIOSPGAGQAHCPR-JTNFPWQOSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@H](C)C(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO	C32H44N4O4	548.717	InChI=1S/C32H44N4O4/c1-20(2)23(5)33-32(39)34(6)17-28-21(3)16-36(22(4)18-37)31(38)30-29(25-13-9-8-12-24(25)19-40-28)26-14-10-11-15-27(26)35(30)7/h8-15,20-23,28,37H,16-19H2,1-7H3,(H,33,39)/t21-,22+,23-,28-/m1/s1		chebi:46867		lincs	LSM-30782;	;formula	C32H44N4O4
chebi:130923				1-cyclohexyl-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	590.678	NHGHJDDGJPIKGB-NOMHHCBYSA-N	C31H41F3N4O4	InChI=1S/C31H41F3N4O4/c1-20-16-38(21(2)19-39)29(40)25-10-7-11-26(36-30(41)35-24-8-5-4-6-9-24)28(25)42-27(20)18-37(3)17-22-12-14-23(15-13-22)31(32,33)34/h7,10-15,20-21,24,27,39H,4-6,8-9,16-19H2,1-3H3,(H2,35,36,41)/t20-,21-,27+/m0/s1				lincs	LSM-42471;	;formula	C31H41F3N4O4
chebi:126979				4-[4-[(6R,7R,8R)-8-(hydroxymethyl)-2-oxo-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile		CCC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N	389.448	InChI=1S/C23H23N3O3/c1-2-21(28)25-12-19-23(20(14-27)26(19)22(29)13-25)18-9-7-17(8-10-18)16-5-3-15(11-24)4-6-16/h3-10,19-20,23,27H,2,12-14H2,1H3/t19-,20-,23+/m0/s1	DEKGAOOYVBFWKT-SXWKCWPCSA-N	C23H23N3O3		chebi:18379		lincs	LSM-38542;	;formula	C23H23N3O3
chebi:58797				(9S,10S)-9,10-dihydroxyoctadecanoate		(9S,10S)-9,10-dihydroxystearate	VACHUYIREGFMSP-IRXDYDNUSA-M	315.46810	CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC([O-])=O	C18H35O4	InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m0/s1	(9S,10S)-9,10-dihydroxyoctadecanoate		chebi:59835	chebi:36059		formula	C18H35O4
chebi:38141				dihydronaphthalene		dihydronaphthalene	C10H10				cas	29828-28-2;	;formula	C10H10
chebi:111351				LSM-22807		C28H40O10	GLWJYTMHGPSPNN-UHFFFAOYSA-N	C1COCCOCCOC2=CC=CC=C2OCCOCCOCCOC3=CC=CC=C3OCCOCCO1	536.612	InChI=1S/C28H40O10/c1-3-7-27-25(5-1)35-21-17-31-13-11-29-9-10-30-12-14-32-18-22-36-26-6-2-4-8-28(26)38-24-20-34-16-15-33-19-23-37-27/h1-8H,9-24H2		chebi:35618		lincs	LSM-22807;	;formula	C28H40O10
chebi:119800				N-(3-chloro-4-hydroxy-2,5-dimethylphenyl)benzenesulfonamide		C14H14ClNO3S	InChI=1S/C14H14ClNO3S/c1-9-8-12(10(2)13(15)14(9)17)16-20(18,19)11-6-4-3-5-7-11/h3-8,16-17H,1-2H3	SDSUWSPCHAFZNZ-UHFFFAOYSA-N	311.785	CC1=CC(=C(C(=C1O)Cl)C)NS(=O)(=O)C2=CC=CC=C2		chebi:35358		lincs	LSM-31244;	;formula	C14H14ClNO3S
chebi:16405		chebi:2219	chebi:12199		6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranose		C11H20O10	beta-D-xylopyranosyl-(1->6)-beta-D-glucopyranose	QYNRIDLOTGRNML-IGQSMMPPSA-N	beta-Primeverose	a 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranose	InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10-,11+/m1/s1	312.27050	O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose				kegg	C11535	G00322;	;formula	C11H20O10
chebi:82227				Proglinazine		C8H12ClN5O2	CC(C)Nc1nc(Cl)nc(NCC(O)=O)n1	245.66600	XCXCBWSRDOSZRU-UHFFFAOYSA-N	InChI=1S/C8H12ClN5O2/c1-4(2)11-8-13-6(9)12-7(14-8)10-3-5(15)16/h4H,3H2,1-2H3,(H,15,16)(H2,10,11,12,13,14)		chebi:83925		cas	68228-20-6;	;kegg	C19105;	;formula	C8H12ClN5O2
chebi:128934				(8S,9S,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		C30H32N4O3	WYTFSBUXHVGTCT-XQFUHLNNSA-N	COC1=CC=CC=C1NC(=O)N2CCCCN3[C@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	496.601	InChI=1S/C30H32N4O3/c1-37-28-10-3-2-9-25(28)32-30(36)33-15-4-5-16-34-26(19-33)29(27(34)20-35)23-13-11-22(12-14-23)24-8-6-7-21(17-24)18-31/h2-3,6-14,17,26-27,29,35H,4-5,15-16,19-20H2,1H3,(H,32,36)/t26-,27+,29+/m1/s1		chebi:18379		lincs	LSM-40486;	;formula	C30H32N4O3
chebi:33119				borazine		B1NBNBN1	80.50086	hexahydro-s-triazaborine	1,3,5,2,4,6-triazatriborinane	borazole	BGECDVWSWDRFSP-UHFFFAOYSA-N	s-triazaborane	B3H6N3	InChI=1S/B3H6N3/c1-4-2-6-3-5-1/h1-6H	cyclotriborazane	borazine				beilstein	2715473;	;cas	6569-51-3;	;gmelin	1792;	;formula	B3H6N3
chebi:65733				9(11)-dehydroaxinysterol		InChI=1S/C28H40O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,12,15-16,19-23,29H,1,9-11,13-14,17H2,2-6H3/b8-7+/t19-,20+,21-,22+,23+,25+,26+,27+,28-/m0/s1	[H][C@@]1(CC[C@]2([H])[C@]1(C)CC=C1[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3)[C@H](C)\\C=C\\[C@H](C)C(C)=C	UUHVMJGTJKDDFG-LEOBWYFPSA-N	(3S,5S,8S,10R,13R,14R,17R)-17-[(2R,3E,5S)-5,6-dimethylhepta-3,6-dien-2-yl]-10,13-dimethyl-1,3,4,10,12,13,14,15,16,17-decahydro-2H-5,8-epidioxycyclopenta[a]phenanthren-3-ol	424.61540	C28H40O3		chebi:35348	chebi:25702	chebi:35681		chemspider	10479169;	;pmid	12237556;	;formula	C28H40O3;	;reaxys	9302774
chebi:350546				serotonin(1+)		[NH3+]CCc1c[nH]c2ccc(O)cc12	177.22250	QZAYGJVTTNCVMB-UHFFFAOYSA-O	InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2/p+1	serotonin	2-(5-hydroxy-1H-indol-3-yl)ethanaminium	serotonin cation	C10H13N2O				formula	C10H13N2O
chebi:30146				lithium hydride		InChI=1S/Li.H	SIAPCJWMELPYOE-UHFFFAOYSA-N	HLi	[Li][H]	Lithium monohydride	7.94894	[LiH]	lithium hydride	hydrure de lithium	hydridolithium	LiH				cas	7580-67-8	7439-93-2;	;wikipedia	Lithium_hydride;	;kegg	D08133	C15473;	;reaxys	9899154;	;formula	HLi
chebi:118934				1-(4-fluorophenyl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea		TXBZUYXXZRGZTP-BRWVUGGUSA-N	393.410	C19H24FN3O5	InChI=1S/C19H24FN3O5/c20-13-1-3-14(4-2-13)21-19(26)22-16-6-5-15(28-17(16)12-24)11-18(25)23-7-9-27-10-8-23/h1-6,15-17,24H,7-12H2,(H2,21,22,26)/t15-,16-,17-/m1/s1	C1COCCN1C(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)NC3=CC=C(C=C3)F				lincs	LSM-30383;	;formula	C19H24FN3O5
chebi:16836		chebi:20457	chebi:1913	chebi:44390	chebi:12034		4-nitrophenol		Oc1ccc(cc1)[N+]([O-])=O	P-NITROPHENOL	BTJIUGUIPKRLHP-UHFFFAOYSA-N	PNP	4-Hydroxynitrobenzene	C6H5NO3	139.10880	paranitrophenol	InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H	4-Nitrophenol	Niphen	4-nitrophenol	p-hydroxynitrobenzene	p-Nitrophenol		chebi:88306		wikipedia	4-Nitrophenol;	;um-bbd_compid	c0086;	;pdbechem	NPO;	;kegg	C00870;	;formula	C6H5NO3;	;cas	100-02-7;	;metacyc	P-NITROPHENOL;	;reaxys	1281877;	;beilstein	1281877;	;hmdb	HMDB01232;	;gmelin	3311;	;drugbank	DB04417;	;pmid	19365648
chebi:59581		chebi:60450		[3)-alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->]3		[(3)-alpha-D-Gal-(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha-(1->)]3	S. thymurium SH 4809 O-PS dodecasaccharide	alpha-D-abequopyranosyl-(1->3)-[alpha-D-abequopyranosyl-(1->3)-[alpha-D-abequopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose	InChI=1S/C72H122O52/c1-16-22(79)7-25(82)62(103-16)119-55-37(88)31(13-76)111-70(58(55)122-67-45(96)40(91)34(85)28(10-73)108-67)115-51-20(5)106-65(46(97)42(51)93)118-54-36(87)30(12-75)110-69(49(54)100)124-60-57(121-64-27(84)9-24(81)18(3)105-64)39(90)33(15-78)113-72(60)116-52-21(6)107-66(47(98)43(52)94)117-53-35(86)29(11-74)109-68(48(53)99)123-59-56(120-63-26(83)8-23(80)17(2)104-63)38(89)32(14-77)112-71(59)114-50-19(4)102-61(101)44(95)41(50)92/h16-101H,7-15H2,1-6H3/t16-,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65+,66+,67-,68-,69-,70-,71-,72-/m1/s1	OFXNOCSXWWUDNH-XYTHNONWSA-N	[->3)-alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->]3	1819.70790	3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose	3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose	[->3)-alpha-D-Gal-(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man-(1->4)alpha-L-Rha-(1->]3	C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@H](O)C[C@H]5O)O[C@H]5[C@H](C)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]7[C@H](O[C@H](CO)[C@@H](O)[C@@H]7O[C@H]7O[C@H](C)[C@H](O)C[C@H]7O)O[C@H]7[C@H](C)O[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O	[3)-alpha-D-Gal-(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man-(1->4)alpha-L-Rha-(1->]3	C72H122O52				pmid	1378926	10640784;	;formula	C72H122O52
chebi:94388				2-(2-methyl-2-pyrrolidinyl)-1H-benzimidazole-4-carboxamide		244.293	CC1(CCCN1)C2=NC3=C(C=CC=C3N2)C(=O)N	InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)	C13H16N4O	JNAHVYVRKWKWKQ-UHFFFAOYSA-N				lincs	LSM-5067;	;formula	C13H16N4O
chebi:51453				(S)-carnitinium		(2S)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium	C7H16NO3	InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m0/s1	C[N+](C)(C)C[C@@H](O)CC(O)=O	162.20688	PHIQHXFUZVPYII-LURJTMIESA-O		chebi:3424		beilstein	4291981;	;reaxys	4291981;	;formula	C7H16NO3
chebi:73828				Asp-Glu		aspartylglutamic acid	alpha-aspartylglutamic acid	N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	Aspartylglutamate	DE	L-Asp-L-Glu	C9H14N2O7	CKAJHWFHHFSCDT-WHFBIAKZSA-N	L-alpha-Asp-L-Glu	262.21670	L-alpha-aspartyl-L-glutamic acid	InChI=1S/C9H14N2O7/c10-4(3-7(14)15)8(16)11-5(9(17)18)1-2-6(12)13/h4-5H,1-3,10H2,(H,11,16)(H,12,13)(H,14,15)(H,17,18)/t4-,5-/m0/s1		chebi:46761		cas	6157-06-8;	;reaxys	1715776;	;formula	C9H14N2O7
chebi:103198				(3R,6aS,8S,10aS)-8-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(3,5-dimethyl-4-isoxazolyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		CC1=C(C(=NO1)C)NC(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)NCC4CC4)O	InChI=1S/C21H32N4O6/c1-12-20(13(2)31-24-12)23-21(28)25-9-15(26)10-29-11-18-17(25)6-5-16(30-18)7-19(27)22-8-14-3-4-14/h14-18,26H,3-11H2,1-2H3,(H,22,27)(H,23,28)/t15-,16+,17+,18-/m1/s1	436.503	C21H32N4O6	XOXZVIQHUYDNGA-VSZNYVQBSA-N				lincs	LSM-14543;	;formula	C21H32N4O6
chebi:59001				4-vinylcyclohexene dioxide		C8H12O2	4-Vinylcyclohexene diepoxide	3-(1,2-Epoxyethyl)-7-oxabicyclo(4.1.0)heptane	3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane	3-Oxiranyl-7-oxabicyclo(4.1.0)heptane	Vinyl cyclohexene dioxide	InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2	4-(Epoxyethyl)-7-oxabicyclo(4.1.0)heptane	4-(1,2-Epoxyethyl)-7-oxabicyclo(4.1.0)heptane	1-Vinyl-3-cyclohexene dioxide	OECTYKWYRCHAKR-UHFFFAOYSA-N	1-Epoxyethyl-3,4-epoxycyclohexane	1-Ethyleneoxy-3,4-epoxycyclohexane	Vinyl cyclohexene diepoxide	4-Vinyl-1-cyclohexene dioxide	C1CC2OC2CC1C1CO1	3-(Epoxyethyl)-7-oxabicyclo(4.1.0)heptane	140.17970	4-Vinyl-1,2-cyclohexene diepoxide		chebi:32955		beilstein	106071;	;kegg	C19311;	;formula	C8H12O2;	;cas	106-87-6;	;pmid	3356477	7496092;	;reaxys	106071
chebi:57950				2,5-diammoniohexanoate		C6H15N2O2	2,5-diazaniumylhexanoate	2,5-diaminohexanoate	CEVCRLBFUJAKOG-UHFFFAOYSA-O	InChI=1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1	147.19550	CC([NH3+])CCC([NH3+])C([O-])=O				formula	C6H15N2O2
chebi:103569				4-(dimethylamino)-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		SUHZFPHQAJGSMY-SGDZTBBFSA-N	C32H55N5O6	InChI=1S/C32H55N5O6/c1-22(2)33-32(41)36(8)20-29-23(3)19-37(24(4)21-38)31(40)27-18-26(34-30(39)13-11-16-35(6)7)14-15-28(27)43-25(5)12-9-10-17-42-29/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H,33,41)(H,34,39)/t23-,24+,25+,29+/m1/s1	605.810	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14913;	;formula	C32H55N5O6
chebi:16597		chebi:14335	chebi:5449	chebi:24352		glycerol 1,2-cyclic phosphate		OCC1COP(O)(=O)O1	PXLGNXWMKNZOAA-UHFFFAOYSA-N	4-(hydroxymethyl)-1,3,2-dioxaphospholan-2-ol 2-oxide	C3H7O5P	1,3,2-Dioxaphospholane-4-methanol	Glycerol 1,2-cyclic phosphate	InChI=1S/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)	154.05844				kegg	C03947;	;formula	C3H7O5P
chebi:61278				scutellarin		5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronic acid	Scutellarein-7beta-D-glucuronoside	O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccc(O)cc1	DJSISFGPUUYILV-ZFORQUDYSA-N	Scutellarein 7-O-beta-D-glucuronide	462.36040	Scutellarein-7beta-D-glucuronide	C21H18O12	Scutellarein-7-glucuronide	Scutellarein-7-O-beta-D-glucuronide	InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1		chebi:24302		wikipedia	Scutellarin;	;cas	27740-01-8;	;pmid	23192830	23177255	23147714	22092277	10724177;	;formula	C21H18O12;	;reaxys	71779
chebi:96873				(8R,9R)-9-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C23H35N5O4	445.556	HYDPWGICXZADLJ-HMFYCAOWSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=CC=C3)O)N=N2)[C@H](C)CO	InChI=1S/C23H35N5O4/c1-17-11-28(18(2)15-29)23(31)8-5-9-27-13-20(24-25-27)16-32-22(17)14-26(3)12-19-6-4-7-21(30)10-19/h4,6-7,10,13,17-18,22,29-30H,5,8-9,11-12,14-16H2,1-3H3/t17-,18-,22+/m1/s1		chebi:24995		lincs	LSM-8252;	;formula	C23H35N5O4
chebi:86547				3,4,5-trimethoxyacetophenone		210.22650	InChI=1S/C11H14O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3	1-(3,4,5-trimethoxyphenyl)ethan-1-one	VUGQIIQFXCXZJU-UHFFFAOYSA-N	C11H14O4	COc1cc(cc(OC)c1OC)C(C)=O		chebi:51683	chebi:22187		cas	1136-86-3;	;reaxys	1463133;	;formula	C11H14O4
chebi:78484				beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-stearoylsphingosine		1255.56820	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-(octadecanoyl)-sphing-4-enine	N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadecanamide	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	InChI=1S/C62H114N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-54(78)51(75)57(44(36-67)83-60)86-62-55(79)52(76)56(45(37-68)84-62)85-59-47(63-39(3)69)58(49(73)43(35-66)81-59)87-61-53(77)50(74)48(72)42(34-65)82-61/h30,32,40-45,47-62,65-68,70,72-79H,4-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/b32-30+/t40-,41+,42+,43+,44+,45+,47+,48-,49-,50-,51+,52+,53+,54+,55+,56-,57+,58+,59-,60+,61-,62-/m0/s1	VELGMVLNORPMAO-HMWOVMCASA-N	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-stearoylsphing-4-enine	C62H114N2O23		chebi:27938		formula	C62H114N2O23
chebi:24731				hydroxyphenylacetaldehyde oxime		hydroxyphenylacetaldehyde oximes		chebi:22307		
chebi:38291		chebi:23773	chebi:4585		dihydrostreptomycin		CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N	N,N'''-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine	1,1'-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine	DHMS	Dihydrostreptomycin	ASXBYYWOLISCLQ-HZYVHMACSA-N	InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1	DST	C21H41N7O12	583.59022				cas	128-46-1;	;beilstein	73785;	;kegg	D07840	C01023;	;formula	C21H41N7O12
chebi:2851				Artemisiifolin		C\\C1=C/CC\\C(CO)=C\\[C@@H](O)[C@H]2[C@H](C1)OC(=O)C2=C	Artemisiifolin	264.317	C15H20O4	WMFCEEAYDCXJCA-MRPJSKIDSA-N	InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-12(17)14-10(2)15(18)19-13(14)6-9/h4,7,12-14,16-17H,2-3,5-6,8H2,1H3/b9-4+,11-7-/t12-,13+,14+/m1/s1		chebi:73011		cas	26931-87-3;	;kegg	C09304;	;knapsack	C00003220;	;formula	C15H20O4
chebi:94195				2-(1-pyrrolidinyl)-1H-quinazolin-4-one		C12H13N3O	C1CCN(C1)C2=NC(=O)C3=CC=CC=C3N2	InChI=1S/C12H13N3O/c16-11-9-5-1-2-6-10(9)13-12(14-11)15-7-3-4-8-15/h1-2,5-6H,3-4,7-8H2,(H,13,14,16)	215.252	KSDABWGBZQUTRR-UHFFFAOYSA-N				lincs	LSM-4815;	;formula	C12H13N3O
chebi:93200				N-(6-aminohexyl)-5-chloro-2-naphthalenesulfonamide		C16H21ClN2O2S	WAEIMOCPASQBSR-UHFFFAOYSA-N	InChI=1S/C16H21ClN2O2S/c17-16-7-5-6-13-12-14(8-9-15(13)16)22(20,21)19-11-4-2-1-3-10-18/h5-9,12,19H,1-4,10-11,18H2	340.870	C1=CC2=C(C=CC(=C2)S(=O)(=O)NCCCCCCN)C(=C1)Cl				lincs	LSM-3529;	;formula	C16H21ClN2O2S
chebi:114517				2-(anilinomethylidene)-5-(3-chlorophenyl)cyclohexane-1,3-dione		C1C(CC(=O)/C(=C\\NC2=CC=CC=C2)/C1=O)C3=CC(=CC=C3)Cl	C19H16ClNO2	PYTFLCMNFGRFDT-ATVHPVEESA-N	InChI=1S/C19H16ClNO2/c20-15-6-4-5-13(9-15)14-10-18(22)17(19(23)11-14)12-21-16-7-2-1-3-8-16/h1-9,12,14,21H,10-11H2/b17-12-	325.789				lincs	LSM-25978;	;formula	C19H16ClNO2
chebi:59042				adipamic acid		InChI=1S/C6H11NO3/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H2,7,8)(H,9,10)	NOIZJQMZRULFFO-UHFFFAOYSA-N	NC(=O)CCCCC(O)=O	6-amino-6-oxohexanoic acid	145.15640	C6H11NO3		chebi:35735		beilstein	1762332;	;formula	C6H11NO3
chebi:103466				1-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		492.652	InChI=1S/C26H44N4O5/c1-17(2)28-26(33)29-21-10-11-23-22(13-21)25(32)30(19(4)16-31)15-18(3)24(14-27-6)34-12-8-7-9-20(5)35-23/h10-11,13,17-20,24,27,31H,7-9,12,14-16H2,1-6H3,(H2,28,29,33)/t18-,19-,20-,24-/m1/s1	C26H44N4O5	DGSOXKKLHVIDDH-DBYOASNMSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-14810;	;formula	C26H44N4O5
chebi:115802				N-[(5R,6R,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=C3F)C)OC)C	InChI=1S/C27H36FN3O4/c1-6-26(32)29-21-11-12-22-24(13-21)35-17-19(3)31(15-20-9-7-8-10-23(20)28)14-18(2)25(34-5)16-30(4)27(22)33/h7-13,18-19,25H,6,14-17H2,1-5H3,(H,29,32)/t18-,19+,25+/m1/s1	C27H36FN3O4	DGGJSEMSEUAJQA-WYEJZRMESA-N	485.592		chebi:24995		lincs	LSM-27259;	;formula	C27H36FN3O4
chebi:55540				(R)-2-hydroxynonanoate		BTJFTHOOADNOOS-MRVPVSSYSA-M	CCCCCCC[C@@H](O)C([O-])=O	173.22950	C9H17O3	(2R)-2-hydroxynonanoate	InChI=1S/C9H18O3/c1-2-3-4-5-6-7-8(10)9(11)12/h8,10H,2-7H2,1H3,(H,11,12)/p-1/t8-/m1/s1		chebi:36059		formula	C9H17O3
chebi:72528				sphingomyelin 40:1		sphingomyelin(40:1)	C45H91N2O6P	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	786.6614336	SM(40:1)	SM 40:1		chebi:64583		formula	C45H91N2O6P
chebi:87493				methyl undecenate		C12H22O2	198.30190	methyl undec-10-enoate	methyl 10-undecanoate	KISVAASFGZJBCY-UHFFFAOYSA-N	COC(=O)CCCCCCCCC=C	InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3	10-undecylenic acid methyl ester		chebi:4986		cas	111-81-9;	;hmdb	HMDB29585;	;pmid	19146429;	;formula	C12H22O2;	;reaxys	1765394
chebi:67672				Xerophilusin B		C20H26O5	InChI=1S/C20H26O5/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)14(22)20(23)19(11,13(9)21)15(10)24-16(18)25-20/h10-12,14-16,22-23H,1,4-8H2,2-3H3/t10-,11+,12-,14+,15+,16?,18-,19+,20-/m1/s1	346.41740	ZKUQCTVJZQFAKY-BHYGTAQFSA-N	[H][C@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@]4(O)OC5O[C@@H]1[C@@]34C(=O)C2=C				pmid	21534539;	;formula	C20H26O5
chebi:50385		chebi:5655	chebi:24493		hemin		hemin	hemine	C34H32ClFeN4O4	BTIJJDXEELBZFS-HXFTUNQESA-K	protohemin	Hemin	Haemin	Hemine	chloro[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(III)	chlorido(protoporphyrinato)iron(III)	651.94014	InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;	CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe]3(Cl)(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2	chloro(protoporphyrinato)iron(III)		chebi:26355		beilstein	1236156	953895	5717757	4648025;	;cas	16009-13-5;	;kegg	C06767;	;gmelin	2373175;	;formula	651.94014	C34H32ClFeN4O4
chebi:116003				2-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		435.558	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C	CBUFPLKBNRJCSB-XGHQBKJUSA-N	InChI=1S/C23H37N3O5/c1-7-10-26-12-16(2)21(30-6)13-25(4)23(28)19-9-8-18(24-22(27)15-29-5)11-20(19)31-14-17(26)3/h8-9,11,16-17,21H,7,10,12-15H2,1-6H3,(H,24,27)/t16-,17-,21+/m0/s1	C23H37N3O5		chebi:24995		lincs	LSM-27459;	;formula	C23H37N3O5
chebi:33974				magnesium(1+)		magnesium(1+) ion	magnesium cation	XYAGEBWLYIDCRX-UHFFFAOYSA-N	magnesium(1+)	magnesium(I) cation	InChI=1S/Mg/q+1	24.30500	[Mg+]	Mg		chebi:39127		cas	14581-92-1;	;formula	Mg
chebi:85432				2'-MANT-GDP		2'-O-[2-(methylamino)benzoyl]guanosine 5'-(trihydrogen diphosphate)	2'-O-(N-methylanthraniloyl)-GDP	576.34780	InChI=1S/C18H22N6O12P2/c1-20-9-5-3-2-4-8(9)17(27)35-13-12(25)10(6-33-38(31,32)36-37(28,29)30)34-16(13)24-7-21-11-14(24)22-18(19)23-15(11)26/h2-5,7,10,12-13,16,20,25H,6H2,1H3,(H,31,32)(H2,28,29,30)(H3,19,22,23,26)/t10-,12-,13-,16-/m1/s1	2'-O-(N-methylanthraniloyl)guanosine 5'-diphosphate	LTSSNAKKGVZROK-XNIJJKJLSA-N	CNc1ccccc1C(=O)O[C@@H]1[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]1n1cnc2c1nc(N)[nH]c2=O	C18H22N6O12P2		chebi:37038		formula	C18H22N6O12P2
chebi:88029				methoxymycolate type-1 (VII)		trans-methoxymycolate	(E)-cyclopropyl-methoxymycolate	(CH2)l.(CH2)m.(CH2)n.(CH2)p.C14H25O4	0.0	(E)-cyclopropyl-(S)-methoxy-(S)-methyl-alpha-mycolate		chebi:25436		pmid	24374164	22659327	12055308;	;formula	(CH2)l.(CH2)m.(CH2)n.(CH2)p.C14H25O4
chebi:115533				4-[[3-[(4-chlorophenyl)sulfonylamino]-2-quinoxalinyl]amino]-1-piperidinecarboxylic acid ethyl ester		C22H24ClN5O4S	CCOC(=O)N1CCC(CC1)NC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C4=CC=C(C=C4)Cl	InChI=1S/C22H24ClN5O4S/c1-2-32-22(29)28-13-11-16(12-14-28)24-20-21(26-19-6-4-3-5-18(19)25-20)27-33(30,31)17-9-7-15(23)8-10-17/h3-10,16H,2,11-14H2,1H3,(H,24,25)(H,26,27)	WKVPOCJWCZSIQB-UHFFFAOYSA-N	489.977				lincs	LSM-26990;	;formula	C22H24ClN5O4S
chebi:75653				procyanidin B1 3'-O-gallate		(2R,2'R,3R,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,5,5',7,7'-pentahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3'-yl 3,4,5-trihydroxybenzoate	VLFKNLZNDSEVBZ-XOKZLUOPSA-N	(-)-epicatechin-(4beta->8)-(+)-catechin-3'-O-gallate	O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@@H]1c1c(O)cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1	C37H30O16	InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2/t28-,31+,33+,34+,35+/m0/s1	730.62450		chebi:37576		reaxys	6765100;	;formula	C37H30O16
chebi:91147				alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-O-pNP		InChI=1S/C30H43N3O29S2/c34-5-9-13(36)14(37)11(31-63(49,50)51)27(56-9)59-22-17(40)19(42)30(62-24(22)26(45)46)58-20-10(6-35)57-28(12(15(20)38)32-64(52,53)54)60-21-16(39)18(41)29(61-23(21)25(43)44)55-8-3-1-7(2-4-8)33(47)48/h1-4,9-24,27-32,34-42H,5-6H2,(H,43,44)(H,45,46)(H,49,50,51)(H,52,53,54)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24+,27-,28-,29-,30-/m1/s1	[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)OC=3C=CC(=CC3)[N+]([O-])=O)O)O1)NS(O)(=O)=O)O[C@@H]4O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]4O)O[C@@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O)NS(O)(=O)=O)CO	4-nitrophenyl 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranosiduronic acid	heparin tetrasaccharide, N-sulphated	GlcNS-GlcUA-GlcNS-GlcUA-pNP	C30H43N3O29S2	alpha-D-GlcpNS-(1->4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNS-(1->4)-beta-D-GlcpA-O-pNP	4-nitrophenyl 2-deoxy-2-(sulfoamino)-alpha-D-glucosyl-(1->4)-beta-D-glucuronosyl-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucosyl-(1->4)-beta-D-glucuronic acid	IPTBVZSMQKYPJI-GKJVIJBNSA-N	973.799		chebi:63436		pmid	26575439;	;formula	C30H43N3O29S2
chebi:57964				GDP-4-dehydro-6-deoxy-alpha-D-mannose(2-)		GDP-4-dehydro-alpha-D-rhamnose	InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1	guanosine 5'-[3-(6-deoxy-alpha-D-lyxo-hexopyranosyl-4-ulose) diphosphate]	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)C1=O	585.31000	GDP-4-dehydro-6-deoxy-alpha-D-mannose dianion	C16H21N5O15P2	PNHLMHWWFOPQLK-BKUUWRAGSA-L				formula	C16H21N5O15P2
chebi:96836				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC(=C3)C)[C@H](C)CO	C24H37N5O3	443.583	JFBDPIUUNLHCPK-TXTKFYIRSA-N	InChI=1S/C24H37N5O3/c1-18-7-5-8-21(11-18)14-27(4)15-23-19(2)13-28(20(3)16-30)24(31)9-6-10-29-22(17-32-23)12-25-26-29/h5,7-8,11-12,19-20,23,30H,6,9-10,13-17H2,1-4H3/t19-,20-,23-/m1/s1		chebi:24995		lincs	LSM-8215;	;formula	C24H37N5O3
chebi:115937				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C21H33N3O6S/c1-7-20(25)24-11-14(2)19(29-5)12-23(4)21(26)17-9-8-16(22-31(6,27)28)10-18(17)30-13-15(24)3/h8-10,14-15,19,22H,7,11-13H2,1-6H3/t14-,15+,19+/m1/s1	CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C	NCNZCRGMWPPFEB-VCBZYWHSSA-N	C21H33N3O6S	455.570		chebi:24995		lincs	LSM-27394;	;formula	C21H33N3O6S
chebi:65215				1-acyl-2-alkyl-sn-glycero-3-phosphocholine		2-alkyl-1-acyl-sn-glycero-3-phosphocholines	C9H18NO7PR2	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)O[*]	1-acyl-2-alkyl-sn-glycero-3-phosphocholines	2-alkyl-1-acyl-sn-glycero-3-phosphocholine		chebi:68489		formula	C9H18NO7PR2
chebi:133829				tensyuic acid C		InChI=1S/C13H20O6/c1-3-19-11(14)8-6-4-5-7-10(13(17)18)9(2)12(15)16/h10H,2-8H2,1H3,(H,15,16)(H,17,18)	272.295	STUMFFBVBKIJSG-UHFFFAOYSA-N	C(CCC(C(=C)C(O)=O)C(O)=O)CCC(OCC)=O	C13H20O6				formula	C13H20O6
chebi:120352				4-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]benzamide		425.457	C22H24FN5O3	C1C[C@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=N3)CO)NC(=O)C4=CC=C(C=C4)F	JEWVOUSHTDFCPR-DSKINZAPSA-N	InChI=1S/C22H24FN5O3/c23-16-6-4-15(5-7-16)22(30)25-19-9-8-17(31-21(19)14-29)10-12-28-13-20(26-27-28)18-3-1-2-11-24-18/h1-7,11,13,17,19,21,29H,8-10,12,14H2,(H,25,30)/t17-,19+,21-/m0/s1				lincs	LSM-31795;	;formula	C22H24FN5O3
chebi:127421				(6R,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C24H31N3O3	409.522	InChI=1S/C24H31N3O3/c1-16(2)7-8-17-9-11-18(12-10-17)23-20-13-26(14-22(29)27(20)21(23)15-28)24(30)25-19-5-3-4-6-19/h9-12,16,19-21,23,28H,3-6,13-15H2,1-2H3,(H,25,30)/t20-,21-,23+/m0/s1	CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4CCCC4	VNKVSVFDGMBXSL-QNWVGRARSA-N				lincs	LSM-38979;	;formula	C24H31N3O3
chebi:77900				(1'S,5'S)-5'-hydroxyaverantin(1-)		C20H19O8	387.36060	6-[(1S,5S)-1,5-dihydroxyhexyl]-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-olate	GGNDESPZSKTNHV-UFBFGSQYSA-M	(1'S,5'S)-5'-hydroxyaverantin	InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/p-1/t8-,12-/m0/s1	C[C@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O				metacyc	CPD-10164;	;formula	C20H19O8
chebi:22260				adenosines				chebi:26399		formula	
chebi:120555				2-(2-methoxyethyl)-7-[oxo-(4-propyl-1-piperazinyl)methyl]-3H-isoindol-1-one		InChI=1S/C19H27N3O3/c1-3-7-20-8-10-21(11-9-20)18(23)16-6-4-5-15-14-22(12-13-25-2)19(24)17(15)16/h4-6H,3,7-14H2,1-2H3	C19H27N3O3	345.437	CCCN1CCN(CC1)C(=O)C2=C3C(=CC=C2)CN(C3=O)CCOC	AEONYYYVUMADME-UHFFFAOYSA-N				lincs	LSM-31998;	;formula	C19H27N3O3
chebi:98563				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		388.458	COC1=CC=CC(=C1)CNC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3CCC3	InChI=1S/C21H28N2O5/c1-27-16-7-2-4-14(10-16)12-22-20(25)11-17-8-9-18(19(13-24)28-17)23-21(26)15-5-3-6-15/h2,4,7-10,15,17-19,24H,3,5-6,11-13H2,1H3,(H,22,25)(H,23,26)/t17-,18+,19+/m0/s1	QDYPPDFKKOAHDR-IPMKNSEASA-N	C21H28N2O5		chebi:51683		lincs	LSM-9942;	;formula	C21H28N2O5
chebi:131569				3'-L-lysyl-AMP		3'-lysyl-AMP	BBMVJPQPYRNBMM-OPYVMVOTSA-N	3'-O-L-lysyladenosine 5'-(dihydrogen phosphate)	3'-O-L-lysyladenosine 5'-monophosphate	3'-O-L-lysyl-AMP	NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CCCCN)N)=O)[C@H]3O	475.394	InChI=1S/C16H26N7O8P/c17-4-2-1-3-8(18)16(25)31-12-9(5-29-32(26,27)28)30-15(11(12)24)23-7-22-10-13(19)20-6-21-14(10)23/h6-9,11-12,15,24H,1-5,17-18H2,(H2,19,20,21)(H2,26,27,28)/t8-,9+,11+,12+,15+/m0/s1	3'-O-lysyl-AMP	C16H26N7O8P		chebi:35953	chebi:37096		formula	C16H26N7O8P
chebi:95958				1-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		InChI=1S/C29H39N3O6S/c1-20(2)8-7-9-23-10-15-28-26(16-23)38-27(21(3)17-32(22(4)19-33)39(28,35)36)18-31(5)29(34)30-24-11-13-25(37-6)14-12-24/h10-16,20-22,27,33H,8,17-19H2,1-6H3,(H,30,34)/t21-,22-,27-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO	C29H39N3O6S	JVNQANUBSNFBGV-BERHBOFZSA-N	557.704				lincs	LSM-7337;	;formula	C29H39N3O6S
chebi:98856				(3R,6aS,8R,10aS)-3-hydroxy-8-[2-oxo-2-(4-pyrimidinylmethylamino)ethyl]-N-phenyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)NC3=CC=CC=C3)O)O[C@H]1CC(=O)NCC4=NC=NC=C4	DCLGJFWUMIZFMI-MXEMCNAFSA-N	455.508	InChI=1S/C23H29N5O5/c29-18-12-28(23(31)27-16-4-2-1-3-5-16)20-7-6-19(33-21(20)14-32-13-18)10-22(30)25-11-17-8-9-24-15-26-17/h1-5,8-9,15,18-21,29H,6-7,10-14H2,(H,25,30)(H,27,31)/t18-,19-,20+,21-/m1/s1	C23H29N5O5				lincs	LSM-10235;	;formula	C23H29N5O5
chebi:100534				N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]-2-pyrazinecarboxamide		CC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)C3=NC=CN=C3	LUVVHBIYDBULDN-HHXXYDBFSA-N	434.511	C20H26N4O5S	InChI=1S/C20H26N4O5S/c1-14-3-2-4-16(11-14)30(27,28)24-17-6-5-15(29-19(17)13-25)7-8-23-20(26)18-12-21-9-10-22-18/h2-4,9-12,15,17,19,24-25H,5-8,13H2,1H3,(H,23,26)/t15-,17+,19-/m1/s1				lincs	LSM-11908;	;formula	C20H26N4O5S
chebi:104092				N-cyclopropyl-2,6-difluoro-N-(2-pyridinylmethyl)benzamide		MRYXEFOYTNWSKF-UHFFFAOYSA-N	C1CC1N(CC2=CC=CC=N2)C(=O)C3=C(C=CC=C3F)F	288.293	C16H14F2N2O	InChI=1S/C16H14F2N2O/c17-13-5-3-6-14(18)15(13)16(21)20(12-7-8-12)10-11-4-1-2-9-19-11/h1-6,9,12H,7-8,10H2				lincs	LSM-15450;	;formula	C16H14F2N2O
chebi:62059				3-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-NHAc		InChI=1S/C20H35NO15/c1-6(25)21-18-14(30)13(29)16(11(5-24)32-18)35-20-15(31)17(12(28)10(4-23)34-20)36-19-8(27)2-7(26)9(3-22)33-19/h7-20,22-24,26-31H,2-5H2,1H3,(H,21,25)/t7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1	CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)C[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O	3-deoxy-alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosylamine	529.48960	C20H35NO15	3-deoxy-alpha-D-xylo-hexopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-N-acetyl-beta-D-glucopyranosylamine	RRHSTYWPDVNOSM-KKBPQJLLSA-N				reaxys	9243153;	;formula	C20H35NO15;	;pmid	12151204
chebi:110782				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide		C24H33N3O5S	ZDHXOKWVDFHFNO-SVMVAKDDSA-N	475.603	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H33N3O5S/c1-16-8-6-7-9-23(16)33(29,30)26-19-10-11-21-20(12-19)24(28)27(4)14-22(31-5)17(2)13-25-18(3)15-32-21/h6-12,17-18,22,25-26H,13-15H2,1-5H3/t17-,18+,22-/m0/s1		chebi:24995		lincs	LSM-22226;	;formula	C24H33N3O5S
chebi:94667				N-[(2R)-4-amino-1-[[(2S,3R)-1-[[(2R)-4-amino-1-oxo-1-[[(3S,6S,9S,12R,16R,19S,22R)-6,9,19-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-2,5,8,11,15,18,21-heptaoxo-12-propan-2-yl-1,4,7,10,14,17,20-heptazacyclotetracos-22-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide		InChI=1S/C52H98N16O13/c1-27(2)11-9-10-12-40(71)60-33(13-19-53)49(78)68-42(31(8)70)52(81)65-36(16-22-56)46(75)64-38-18-24-58-51(80)41(30(7)69)67-50(79)37(17-23-57)63-45(74)34(14-20-54)61-43(72)32(29(5)6)26-59-44(73)39(25-28(3)4)66-47(76)35(15-21-55)62-48(38)77/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,73)(H,60,71)(H,61,72)(H,62,77)(H,63,74)(H,64,75)(H,65,81)(H,66,76)(H,67,79)(H,68,78)/t30-,31-,32+,33-,34+,35+,36-,37+,38-,39-,41+,42+/m1/s1	1155.436	MEOTUCBFWIQPRL-UPDVJOSMSA-N	C[C@H]([C@H]1C(=O)NCC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCN)CCN)C(C)C)CC(C)C)CCN)NC(=O)[C@@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)CCCCC(C)C)O	C52H98N16O13		chebi:16670		lincs	LSM-5678;	;formula	C52H98N16O13
chebi:130050				1-[(1R,2aS,8bS)-1-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-(4-morpholinyl)ethanone		InChI=1S/C23H26N4O4/c28-15-20-22-17-5-1-2-6-18(17)26(23(30)16-4-3-7-24-12-16)13-19(22)27(20)21(29)14-25-8-10-31-11-9-25/h1-7,12,19-20,22,28H,8-11,13-15H2/t19-,20+,22+/m1/s1	422.478	ZCKQQEZZHOAJHU-URVUXULASA-N	C1COCCN1CC(=O)N2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@@H]2CO)C(=O)C5=CN=CC=C5	C23H26N4O4				lincs	LSM-41601;	;formula	C23H26N4O4
chebi:123228				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-4-propan-2-yloxybenzamide		SSOQYRTVEFFMIO-UHFFFAOYSA-N	343.374	CC(C)OC1=C(C=C(C=C1)C(=O)NC2=CC3=C(C=C2)OCCO3)OC	InChI=1S/C19H21NO5/c1-12(2)25-16-6-4-13(10-17(16)22-3)19(21)20-14-5-7-15-18(11-14)24-9-8-23-15/h4-7,10-12H,8-9H2,1-3H3,(H,20,21)	C19H21NO5				lincs	LSM-34670;	;formula	C19H21NO5
chebi:33400				platinum(0)		platinum black	InChI=1S/Pt	platinum	Ptn	[Pt]	195.07800	Pt	BASFCYQUMIYNBI-UHFFFAOYSA-N	Pt(0)	platinum metal				cas	7440-06-4;	;gmelin	8862;	;formula	Pt
chebi:5523				Goserelin		C59H84N18O14	Goserelin acetate	Goserelin				cas	65807-02-5;	;kegg	D00573;	;formula	C59H84N18O14
chebi:109537				3-methoxy-5-(2-phenylethenyl)phenol		226.271	JVIXPWIEOVZVJC-UHFFFAOYSA-N	COC1=CC(=CC(=C1)O)C=CC2=CC=CC=C2	C15H14O2	InChI=1S/C15H14O2/c1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12/h2-11,16H,1H3				lincs	LSM-20939;	;formula	C15H14O2
chebi:41974		chebi:37389	chebi:41969		H3[(2R)-HP-DO3A]		C[C@@H](O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O	2,2',2''-{10-[(2R)-2-hydroxypropyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl}triacetic acid	C17H32N4O7	IQUHNCOJRJBMSU-CQSZACIVSA-N	InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t14-/m1/s1	10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID	404.45874		chebi:37387		pdbechem	DO3;	;formula	404.45874	C17H32N4O7
chebi:98029				2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide		C22H27N3O6S	SKMIIEGWSYGYOW-NRSPTQNISA-N	461.533	InChI=1S/C22H27N3O6S/c1-30-17-2-5-19(6-3-17)32(28,29)25-20-7-4-18(31-21(20)15-26)14-22(27)24-13-10-16-8-11-23-12-9-16/h2-9,11-12,18,20-21,25-26H,10,13-15H2,1H3,(H,24,27)/t18-,20-,21+/m1/s1	COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCCC3=CC=NC=C3		chebi:35358		lincs	LSM-9408;	;formula	C22H27N3O6S
chebi:110970				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		553.734	InChI=1S/C32H47N3O5/c1-23-20-35(24(2)22-36)32(38)28-19-27(33(4)5)15-16-29(28)40-25(3)12-10-11-17-39-30(23)21-34(6)31(37)18-26-13-8-7-9-14-26/h7-9,13-16,19,23-25,30,36H,10-12,17-18,20-22H2,1-6H3/t23-,24+,25+,30+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	ZGCRSIABJPRXFC-DUXAABNJSA-N	C32H47N3O5		chebi:24995		lincs	LSM-22414;	;formula	C32H47N3O5
chebi:101027				LSM-12400		493.571	C28H32FN3O4	FMCRALLOZMCEMF-GATIMQMVSA-N	InChI=1S/C28H32FN3O4/c29-21-10-3-2-9-18(21)19-11-12-22-25-24(28(36)30-13-4-1-5-14-30)20(16-33)23(15-31(22)27(19)35)32(25)26(34)17-7-6-8-17/h2-3,9-12,17,20,23-25,33H,1,4-8,13-16H2/t20-,23-,24+,25+/m1/s1	C1CCN(CC1)C(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CC=CC=C5F)[C@@H]2N3C(=O)C6CCC6)CO				lincs	LSM-12400;	;formula	C28H32FN3O4
chebi:87778				(4E,6E)-3-hydroxydeca-4,6-dienoate		(4E,6E)-3-hydroxydeca-4,6-dienoate	InChI=1S/C10H16O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h4-7,9,11H,2-3,8H2,1H3,(H,12,13)/p-1/b5-4+,7-6+	183.225	CCC/C=C/C=C/C(CC([O-])=O)O	PHDSHECSYICDQB-YTXTXJHMSA-M	C10H15O3		chebi:36059		formula	C10H15O3
chebi:76141				(2S,3S)-trans-delta-viniferin		LILPTCHQLRKZNG-LPGNHZEISA-N	C28H22O6	454.47070	InChI=1S/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)15-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15,27-33H/b2-1+/t27-,28+/m0/s1	Oc1ccc(cc1)[C@H]1Oc2ccc(\\C=C\\c3cc(O)cc(O)c3)cc2[C@@H]1c1cc(O)cc(O)c1	5-[(2S,3S)-5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol				reaxys	8813867;	;formula	C28H22O6
chebi:130471				N-[[(3S,9R,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-(dimethylamino)-N-methylbutanamide		639.827	InChI=1S/C35H53N5O6/c1-25-22-40(26(2)24-41)34(43)30-21-29(37-35(44)36-28-14-8-7-9-15-28)17-18-31(30)46-27(3)13-10-11-20-45-32(25)23-39(6)33(42)16-12-19-38(4)5/h7-9,14-15,17-18,21,25-27,32,41H,10-13,16,19-20,22-24H2,1-6H3,(H2,36,37,44)/t25-,26+,27-,32-/m0/s1	AOPAHPGUEAEYMA-XTQYNZLPSA-N	C35H53N5O6	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C		chebi:24995		lincs	LSM-42020;	;formula	C35H53N5O6
chebi:69333				4beta,10alpha-dihydroxy-5alphaH-guai-1(2),11(13)-dien-12,8alpha-olide		InChI=1S/C15H20O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h4,9,11-12,17-18H,1,5-7H2,2-3H3/t9-,11-,12+,14+,15-/m1/s1	SKXYOUKPVUIPFP-HTZLXXLYSA-N	264.31690	C15H20O4	(3aR,4aR,5S,8R,9aS)-5,8-dihydroxy-5,8-dimethyl-3-methylidene-3a,4,4a,5,6,8,9,9a-octahydroazuleno[6,5-b]furan-2(3H)-one	C[C@]1(O)CC=C2[C@H]1C[C@H]1[C@H](C[C@@]2(C)O)OC(=O)C1=C		chebi:37581	chebi:26878		reaxys	21902555;	;formula	C15H20O4;	;pmid	21894898
chebi:109199				6-methoxy-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one		InChI=1S/C17H15NO2/c1-20-15-4-5-16-13(11-15)2-3-14(17(16)19)10-12-6-8-18-9-7-12/h4-11H,2-3H2,1H3	265.307	COC1=CC2=C(C=C1)C(=O)C(=CC3=CC=NC=C3)CC2	C17H15NO2	OMJQCRYAFOMMKI-UHFFFAOYSA-N				lincs	LSM-20596;	;formula	C17H15NO2
chebi:115066				2-(diethylaminomethyl)-4-spiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]one		CCN(CC)CC1=NC(=O)C2=C(N1)C3=CC=CC=C3CC24CCCCC4	351.486	SEMFKNVFKSUDSC-UHFFFAOYSA-N	C22H29N3O	InChI=1S/C22H29N3O/c1-3-25(4-2)15-18-23-20-17-11-7-6-10-16(17)14-22(12-8-5-9-13-22)19(20)21(26)24-18/h6-7,10-11H,3-5,8-9,12-15H2,1-2H3,(H,23,24,26)				lincs	LSM-26528;	;formula	C22H29N3O
chebi:67979				Chikusetsusaponin-IVa butyl ester		C46H74O14	InChI=1S/C46H74O14/c1-9-10-21-56-37(54)36-33(51)32(50)35(53)39(59-36)58-29-14-15-43(6)27(42(29,4)5)13-16-45(8)28(43)12-11-24-25-22-41(2,3)17-19-46(25,20-18-44(24,45)7)40(55)60-38-34(52)31(49)30(48)26(23-47)57-38/h11,25-36,38-39,47-53H,9-10,12-23H2,1-8H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,38-,39+,43-,44+,45+,46-/m0/s1	[H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)OCCCC	1-O-{(3beta)-3-[(6-Butyl-beta-D-glucopyranuronosyl)oxy]-28-oxoolean-12-en-28-yl}-beta-D-glucopyranose	UMELIPOCPCVHGJ-GUQBEPFPSA-N	851.07140				pmid	21417387;	;formula	C46H74O14
chebi:94073				5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide		InChI=1S/C22H27ClN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)	CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)Cl)NC2=O)C	C22H27ClN4O2	414.929	XPLJEFSRINKZLC-UHFFFAOYSA-N				lincs	LSM-4677;	;formula	C22H27ClN4O2
chebi:108721				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		462.583	QKNVOCCOOAXREN-JBYIUTFZSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CNC)[C@H](C)CO	InChI=1S/C24H38N4O5/c1-17-15-28(18(2)16-29)24(31)13-19-12-20(4-5-21(19)33-22(17)14-25-3)26-23(30)6-7-27-8-10-32-11-9-27/h4-5,12,17-18,22,25,29H,6-11,13-16H2,1-3H3,(H,26,30)/t17-,18-,22-/m1/s1	C24H38N4O5				lincs	LSM-20120;	;formula	C24H38N4O5
chebi:33869				ribonates				chebi:33761		
chebi:38640				spiromesifen		Cc1cc(C)c(c(C)c1)C1=C(OC(=O)CC(C)(C)C)C2(CCCC2)OC1=O	3-mesityl-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl 3,3-dimethylbutanoate	InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3	370.48190	GOLXNESZZPUPJE-UHFFFAOYSA-N	spiromesifen	C23H30O4	2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl 3,3-dimethylbutanoate		chebi:50523		beilstein	9659908;	;kegg	C18488;	;formula	C23H30O4;	;cas	283594-90-1;	;patent	CN101584318	CN101578990	US2009156669;	;pmid	19784784	19418483	18785225	18432613	17171254	17952621	19479746	19170251	18330133	20676519	21539251;	;reaxys	9659908
chebi:72924				cardiolipin 78:13(2-)		1521.9957	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C87H142O17P2	CL 78:13		chebi:62237		pmid	18373617	18454555	16449763	18703489;	;formula	C87H142O17P2
chebi:70627				2-Hydroxy-3,4,6-trimethoxydibenzofuran		InChI=1S/C15H14O5/c1-17-11-6-4-5-8-9-7-10(16)14(18-2)15(19-3)13(9)20-12(8)11/h4-7,16H,1-3H3	274.26870	VMJYVBZVTDTJCN-UHFFFAOYSA-N	C15H14O5	COc1cccc2c1oc1c(OC)c(OC)c(O)cc21				formula	C15H14O5
chebi:100185				1-(3-chlorophenyl)-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(phenylmethyl)-1-triazolyl]ethyl]-3-oxanyl]urea		QIJBHKKZJCMHEO-DNVJHFABSA-N	C1C[C@H]([C@H](O[C@H]1CCN2C=C(N=N2)CC3=CC=CC=C3)CO)NC(=O)NC4=CC(=CC=C4)Cl	469.965	C24H28ClN5O3	InChI=1S/C24H28ClN5O3/c25-18-7-4-8-19(14-18)26-24(32)27-22-10-9-21(33-23(22)16-31)11-12-30-15-20(28-29-30)13-17-5-2-1-3-6-17/h1-8,14-15,21-23,31H,9-13,16H2,(H2,26,27,32)/t21-,22-,23-/m1/s1				lincs	LSM-11562;	;formula	C24H28ClN5O3
chebi:132183				(3S)-hydroxyadipyl-CoA(5-)		(3S)-hydroxyadipyl-CoA	InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t14-,15+,20+,21+,22-,26+/m0/s1	906.622	OTEACGAEDCIMBS-NOTSHUFBSA-I	C27H39N7O20P3S	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCC([O-])=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O				metacyc	3-HYDROXYADIPYL-COA;	;formula	C27H39N7O20P3S
chebi:131756				tioxazafen		228.271	3-phenyl-5-(thiophen-2-yl)-1,2,4-oxadiazole	IHNSIFFSNUQGQN-UHFFFAOYSA-N	C12H8N2OS	MON-102100	O1N=C(N=C1C=2SC=CC2)C3=CC=CC=C3	3-phenyl-5-(2-thienyl)-1,2,4-oxadiazole	InChI=1S/C12H8N2OS/c1-2-5-9(6-3-1)11-13-12(15-14-11)10-7-4-8-16-10/h1-8H				pesticides	tioxazafen;	;formula	C12H8N2OS;	;cas	330459-31-9;	;patent	WO200828903	WO20148257;	;pmid	22698703;	;reaxys	11829832
chebi:72659				epoxyoctadecenoic acid		EpOME	epoxyoctadecenoic acids		chebi:15904	chebi:25413	chebi:61498		formula	
chebi:107759				4-chloro-N-[[(1-oxo-3-phenylpropyl)hydrazo]-sulfanylidenemethyl]benzamide		InChI=1S/C17H16ClN3O2S/c18-14-9-7-13(8-10-14)16(23)19-17(24)21-20-15(22)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H,20,22)(H2,19,21,23,24)	C1=CC=C(C=C1)CCC(=O)NNC(=S)NC(=O)C2=CC=C(C=C2)Cl	361.848	UWVBEALNNHEDTM-UHFFFAOYSA-N	C17H16ClN3O2S				lincs	LSM-19136;	;formula	C17H16ClN3O2S
chebi:116167				2,4-dimethyl-3-nitroso-1H-1,5-benzodiazepine		IRWRMOFXOLBJOV-UHFFFAOYSA-N	C11H11N3O	201.225	CC1=C(C(=NC2=CC=CC=C2N1)C)N=O	InChI=1S/C11H11N3O/c1-7-11(14-15)8(2)13-10-6-4-3-5-9(10)12-7/h3-6,12H,1-2H3				lincs	LSM-27623;	;formula	C11H11N3O
chebi:29620		chebi:74923		luteoliflavan		(2S)-2-(3,4-dihydroxyphenyl)chromane-5,7-diol	3',4',5,7-tetrahydroxyflavan	Oc1cc(O)c2CC[C@H](Oc2c1)c1ccc(O)c(O)c1	GWCPBEMISACTHQ-AWEZNQCLSA-N	C15H14O5	InChI=1S/C15H14O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1,3,5-7,14,16-19H,2,4H2/t14-/m0/s1	274.26870				agr	IND43851029	IND43800888;	;kegg	C12122;	;reaxys	9719737;	;formula	C15H14O5;	;pmid	13679093
chebi:2906				Atheroline		C19H15NO5	337.327	InChI=1S/C19H15NO5/c1-23-13-8-10-11(7-12(13)21)18(22)17-15-9(4-5-20-17)6-14(24-2)19(25-3)16(10)15/h4-8,21H,1-3H3	Atheroline	VITQCDLNBVTCJS-UHFFFAOYSA-N	COc1cc-2c(cc1O)C(=O)c1nccc3cc(OC)c(OC)c-2c13				cas	5140-35-2;	;kegg	C09343;	;knapsack	C00001812;	;formula	C19H15NO5
chebi:133568				6-hydroxyindole sulfate		1H-indol-6-yl hydrogen sulfate	O(S(O)(=O)=O)C=1C=C2C(=CC1)C=CN2	213.212	InChI=1S/C8H7NO4S/c10-14(11,12)13-7-2-1-6-3-4-9-8(6)5-7/h1-5,9H,(H,10,11,12)	QRHHXPIYYXPEMG-UHFFFAOYSA-N	C8H7NO4S		chebi:37919		formula	C8H7NO4S
chebi:6906				Metoprolol tartrate		Metoprolol tartrate	Lopressor (TN)	2C15H25NO3.C4H6O6				cas	56392-17-7;	;kegg	D00601;	;formula	2C15H25NO3.C4H6O6
chebi:112883				5-acetyloxy-6-bromo-2-[[(6-but-3-enyl-3-cyano-2-pyridinyl)thio]methyl]-1-methyl-3-indolecarboxylic acid ethyl ester		542.446	C25H24BrN3O4S	InChI=1S/C25H24BrN3O4S/c1-5-7-8-17-10-9-16(13-27)24(28-17)34-14-21-23(25(31)32-6-2)18-11-22(33-15(3)30)19(26)12-20(18)29(21)4/h5,9-12H,1,6-8,14H2,2-4H3	WTCPGENTHGBTOT-UHFFFAOYSA-N	CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC(=O)C)Br)C)CSC3=C(C=CC(=N3)CCC=C)C#N		chebi:46867		lincs	LSM-24293;	;formula	C25H24BrN3O4S
chebi:75533				3-lauroyl-2-oleoyl-sn-glycerol		InChI=1S/C33H62O5/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-33(36)38-31(29-34)30-37-32(35)27-25-23-21-19-12-10-8-6-4-2/h15-16,31,34H,3-14,17-30H2,1-2H3/b16-15-/t31-/m1/s1	CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC	C33H62O5	GFDAVCSAIGBIQQ-AHVPQQLLSA-N	2-(9Z)-octadecenoyl-3-dodecanoyl-sn-glycerol	(2R)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate	DG (0:0/18:1(n-9)/12:0)	538.84240		chebi:75524	chebi:87659	chebi:75579		formula	C33H62O5
chebi:106390				(2R,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@H]1CNC)[C@H](C)CO	401.500	RMBUYXDJUXDIKM-FCEWJHQRSA-N	InChI=1S/C22H31N3O4/c1-15-13-25(16(2)14-26)21(27)18-10-17(6-9-22(28)7-4-5-8-22)11-24-20(18)29-19(15)12-23-3/h10-11,15-16,19,23,26,28H,4-5,7-8,12-14H2,1-3H3/t15-,16+,19-/m0/s1	C22H31N3O4		chebi:35618		lincs	LSM-17749;	;formula	C22H31N3O4
chebi:44369		chebi:76525	chebi:132398		duvoglustat		1,5-Deoxy-1,5-imino-D-mannitol	1,5-deoxy-1,5-imino-D-mannitol	BAY-H-5595	163.17170	1,5-Dideoxy-1,5-imino-D-glucitol	InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1	5-amino-1,5-dideoxy-D-glucopyranose	1,5-dideoxy-1,5-imino-D-glucitol	1-Deoxymannojirimycin	DNJ	LXBIFEVIBLOUGU-JGWLITMVSA-N	Moranoline	duvoglustat	D-1-deoxynojirimycin	Moranolin	OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O	C6H13NO4	1-Deoxynojirimycin	1-DEOXYNOJIRIMYCIN	(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol				wikipedia	1-Deoxynojirimycin;	;pdbechem	NOJ;	;kegg	D09605	C16843;	;hmdb	HMDB35359;	;formula	C6H13NO4;	;cas	19130-96-2;	;drugbank	DB03206;	;reaxys	1524395;	;metacyc	1-DEOXYNOJIRIMYCIN;	;knapsack	C00029420;	;pmid	23265519	23561072	24050301	23755289	23648852	23391926	27294120	23536174	27160849	26927057	23909841	26867190	26292150	23570294
chebi:36385				strontium dichloride hexahydrate		strontium dichloride hexahydrate	strontium dichloride--water (1/6)	strontium chloride hexahydrate	AMGRXJSJSONEEG-UHFFFAOYSA-L	SrCl2.6H2O	InChI=1S/2ClH.6H2O.Sr/h2*1H;6*1H2;/q;;;;;;;;+2/p-2	266.61708	[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].Cl[Sr]Cl	Cl2H12O6Sr				cas	10025-70-4;	;formula	Cl2H12O6Sr
chebi:103719				(2S)-2-[(4R,5R)-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-[2-(3-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)CC4CCCC4)[C@@H](C)CO	VXDFRUAWHFSTRR-VHSZZVNMSA-N	InChI=1S/C28H37N3O4S/c1-21-17-31(22(2)20-32)36(33,34)28-13-12-23(10-11-24-9-6-14-29-16-24)15-26(28)35-27(21)19-30(3)18-25-7-4-5-8-25/h6,9,12-16,21-22,25,27,32H,4-5,7-8,17-20H2,1-3H3/t21-,22+,27+/m1/s1	C28H37N3O4S	511.678		chebi:35618		lincs	LSM-15063;	;formula	C28H37N3O4S
chebi:105761				3-(2-chlorophenyl)-2-propenoic acid [2-(3,5-dimethoxyanilino)-2-oxoethyl] ester		USMFYGVQQHCJMK-UHFFFAOYSA-N	C19H18ClNO5	InChI=1S/C19H18ClNO5/c1-24-15-9-14(10-16(11-15)25-2)21-18(22)12-26-19(23)8-7-13-5-3-4-6-17(13)20/h3-11H,12H2,1-2H3,(H,21,22)	COC1=CC(=CC(=C1)NC(=O)COC(=O)C=CC2=CC=CC=C2Cl)OC	375.804		chebi:36087		lincs	LSM-17123;	;formula	C19H18ClNO5
chebi:129569				(1R)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-N1'-propylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide		SOSOVIUQWTYAEV-NRFANRHFSA-N	495.547	CCCNC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)NC5=CC=C(C=C5)F	C26H30FN5O4	InChI=1S/C26H30FN5O4/c1-3-10-28-24(34)31-13-26(14-31)15-32(25(35)29-17-6-4-16(27)5-7-17)21(12-33)23-22(26)19-9-8-18(36-2)11-20(19)30-23/h4-9,11,21,30,33H,3,10,12-15H2,1-2H3,(H,28,34)(H,29,35)/t21-/m0/s1				lincs	LSM-41120;	;formula	C26H30FN5O4
chebi:74273				4-demethylwyosine 5'-monophosphate		401.26860	InChI=1S/C13H16N5O8P/c1-5-2-17-11(21)7-10(16-13(17)15-5)18(4-14-7)12-9(20)8(19)6(26-12)3-25-27(22,23)24/h2,4,6,8-9,12,19-20H,3H2,1H3,(H,15,16)(H2,22,23,24)/t6-,8-,9-,12-/m1/s1	AXFNSZQTTOWMGU-WOUKDFQISA-N	C13H16N5O8P	Cc1cn2c(nc3n(cnc3c2=O)[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[nH]1	6-methyl-3-(5-O-phosphono-beta-D-ribofuranosyl)-3,5-dihydro-9H-imidazo[1,2-a]purin-9-one				formula	C13H16N5O8P
chebi:127732				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea		HZSXZCOBWRAVOF-QQMNAOGKSA-N	C26H33F3N4O6S	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	586.626	InChI=1S/C26H33F3N4O6S/c1-16-13-33(17(2)15-34)24(35)12-18-11-21(9-10-22(18)39-23(16)14-32(3)40(4,37)38)31-25(36)30-20-7-5-19(6-8-20)26(27,28)29/h5-11,16-17,23,34H,12-15H2,1-4H3,(H2,30,31,36)/t16-,17-,23-/m0/s1				lincs	LSM-39289;	;formula	C26H33F3N4O6S
chebi:85669				N-icosanoyl-sn-glycero-3-phosphoethanolamine		InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)26-20-21-32-34(30,31)33-23-24(28)22-27/h24,27-28H,2-23H2,1H3,(H,26,29)(H,30,31)/t24-/m1/s1	C25H52NO7P	N-eicosanoyl-sn-glycero-3-phosphoethanolamine	509.65660	(2R)-2,3-dihydroxypropyl 2-(icosanoylamino)ethyl hydrogen phosphate	PWCYQOOJUCZCAO-XMMPIXPASA-N	CCCCCCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)CO		chebi:85658		formula	C25H52NO7P
chebi:87399		chebi:80088		UK 63598		HBQDLHJADJTNRK-LIXMYSHJSA-N	InChI=1S/C53H62N10O14S2/c1-25-20-52(25)50(74)76-22-34(59-44(69)39-37(65)19-30-15-11-13-17-32(30)57-39)42(67)55-28(4)46(71)61(6)40-48(73)63(8)53(21-26(53)2)51(75)77-23-33(58-43(68)38-36(64)18-29-14-10-12-16-31(29)56-38)41(66)54-27(3)45(70)60(5)35(47(72)62(52)7)24-79-49(40)78-9/h10-19,25-28,33-35,40,49,64-65H,20-24H2,1-9H3,(H,54,66)(H,55,67)(H,58,68)(H,59,69)/t25-,26-,27-,28-,33+,34+,35-,40+,49+,52-,53-/m0/s1	C53H62N10O14S2	SW-163D	1127.24800	UK 63,598	CS[C@@H]1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]1(C[C@@H]1C)N(C)C2=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1O	N,N'-[(1S,1'R,2S,2''S,8'R,11'S,14'R,17'S,21'R,24'S,27'R)-2,2'',3',11',13',16',24',26'-octamethyl-27'-(methylsulfanyl)-2',5',9',12',15',18',22',25'-octaoxo-6',19'-dioxa-28'-thia-3',10',13',16',23',26'-hexaazadispiro[cyclopropane-1,4'-bicyclo[12.12.3]nonacosane-17',1''-cyclopropane]-8',21'-diyl]bis(3-hydroxyquinoline-2-carboxamide)		chebi:24533	chebi:59794	chebi:35213	chebi:25903		kegg	C15764;	;formula	C53H62N10O14S2;	;cas	120796-23-8;	;pmid	2925512	19514719	18071270	21102595;	;knapsack	C00017659;	;reaxys	11250489
chebi:106181				(2S,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C29H34FN3O4	OEWYWQPTOLBINC-ASHZAFPQSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)CC4=CC=C(C=C4)F)[C@H](C)CO	InChI=1S/C29H34FN3O4/c1-19-15-33(20(2)18-34)29(35)25-13-22(24-7-5-6-8-26(24)36-4)14-31-28(25)37-27(19)17-32(3)16-21-9-11-23(30)12-10-21/h5-14,19-20,27,34H,15-18H2,1-4H3/t19-,20+,27+/m0/s1	507.597				lincs	LSM-17542;	;formula	C29H34FN3O4
chebi:120235				2-[(2R,5R,6S)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(4-phenylphenyl)acetamide		InChI=1S/C27H27F2N3O4/c28-19-8-12-22(29)24(14-19)32-27(35)31-23-13-11-21(36-25(23)16-33)15-26(34)30-20-9-6-18(7-10-20)17-4-2-1-3-5-17/h1-10,12,14,21,23,25,33H,11,13,15-16H2,(H,30,34)(H2,31,32,35)/t21-,23-,25-/m1/s1	C27H27F2N3O4	VHAZZXZDVYBBQV-GZGNHOFSSA-N	495.519	C1C[C@H]([C@H](O[C@H]1CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3)CO)NC(=O)NC4=C(C=CC(=C4)F)F				lincs	LSM-31678;	;formula	C27H27F2N3O4
chebi:115462				1,3-diphenyl-4-pyrazolecarboxylic acid [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] ester		441.436	PIMNHOYSPVIZMY-UHFFFAOYSA-N	InChI=1S/C25H19N3O5/c1-17-12-13-19(14-22(17)28(31)32)23(29)16-33-25(30)21-15-27(20-10-6-3-7-11-20)26-24(21)18-8-4-2-5-9-18/h2-15H,16H2,1H3	CC1=C(C=C(C=C1)C(=O)COC(=O)C2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4)[N+](=O)[O-]	C25H19N3O5		chebi:76224		lincs	LSM-26919;	;formula	C25H19N3O5
chebi:107039				1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(2-chloro-6-fluorophenyl)methylideneamino]-4-triazolecarboxamide		470.802	C19H12ClFN8O4	InChI=1S/C19H12ClFN8O4/c20-11-2-1-3-12(21)10(11)7-23-25-19(30)15-16(9-4-5-13-14(6-9)32-8-31-13)29(28-24-15)18-17(22)26-33-27-18/h1-7H,8H2,(H2,22,26)(H,25,30)	BRRJCHWLSWDNKN-UHFFFAOYSA-N	C1OC2=C(O1)C=C(C=C2)C3=C(N=NN3C4=NON=C4N)C(=O)NN=CC5=C(C=CC=C5Cl)F				lincs	LSM-18393;	;formula	C19H12ClFN8O4
chebi:86657				L-alpha-lysophosphatidylcholine		P(OCC[N+](C)(C)C)(OC[C@H](OC=O)CO)(O)=O	2-[[(2R)-2-methanoyloxy-3-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium	C9H21NO7P	2-[[(2R)-2-formyloxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium	InChI=1S/C9H20NO7P/c1-10(2,3)4-5-16-18(13,14)17-7-9(6-11)15-8-12/h8-9,11H,4-7H2,1-3H3/p+1/t9-/m1/s1	286.105563642	WOBXACRJIURDTO-SECBINFHSA-O	2-[[(2R)-2-formyloxy-3-hydroxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium	2-[[(2R)-2-formyloxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylammonium		chebi:16728		formula	C9H21NO7P
chebi:113545				(2R)-1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)-1-propanone		CCOJFDRSZSSKOG-SNVBAGLBSA-N	C[C@H](C1=CC=C(C=C1)OC)C(=O)C2=C(C=C(C=C2)O)O	C16H16O4	InChI=1S/C16H16O4/c1-10(11-3-6-13(20-2)7-4-11)16(19)14-8-5-12(17)9-15(14)18/h3-10,17-18H,1-2H3/t10-/m1/s1	272.296		chebi:17087		lincs	LSM-24966;	;formula	C16H16O4
chebi:132480				N-icosanoyltaurine		N-arachidoyl-taurine	InChI=1S/C22H45NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h2-21H2,1H3,(H,23,24)(H,25,26,27)	N-icosanoyl-taurine	N-eicosanoyl-taurine	N-arachidoyltaurine	419.664	C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCCCCCC	VQNADUSXOPUIFY-UHFFFAOYSA-N	C22H45NO4S	N-eicosanoyltaurine	2-(icosanoylamino)ethane-1-sulfonic acid		chebi:132474		pmid	17116739;	;formula	C22H45NO4S
chebi:120354				2-(dimethylamino)-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]acetamide		C21H31N5O4	417.503	InChI=1S/C21H31N5O4/c1-25(2)13-21(28)22-18-8-7-16(30-20(18)14-27)9-10-26-12-19(23-24-26)15-5-4-6-17(11-15)29-3/h4-6,11-12,16,18,20,27H,7-10,13-14H2,1-3H3,(H,22,28)/t16-,18+,20+/m1/s1	KWVYROQUXUCXNL-KPFFTGBYSA-N	CN(C)CC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CCN2C=C(N=N2)C3=CC(=CC=C3)OC		chebi:22475		lincs	LSM-31797;	;formula	C21H31N5O4
chebi:86201				1-[(9Z)-octadecenoyl]-2-[(7Z,10Z,13Z,16Z)-docosatetraenoyl]-sn-glycero-3-phosphocholine		PC(18:1n9/22:4n6)	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	836.17210	GPCho(18:1n9/22:4n6)	Phosphatidylcholine(18:1w9/22:4w6)	(2R)-2-{[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy}-3-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(18:1(9Z)/22:4(7Z,10Z,13Z,16Z))	PC(18:1w9/22:4w6)	GPCho(18:1w9/22:4w6)	InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20-22,24-26,29,31,46H,6-13,15,17-19,23,27-28,30,32-45H2,1-5H3/b16-14-,22-20-,25-24-,26-21-,31-29-/t46-/m1/s1	Phosphatidylcholine(18:1n9/22:4n6)	C48H86NO8P	1-Oleoyl-2-adrenoyl-sn-glycero-3-phosphocholine	RNPXVUWNKQBTRY-UXAWILDOSA-N		chebi:64524		hmdb	HMDB08120;	;formula	C48H86NO8P;	;lipid_maps_instance	LMGP01011613
chebi:30531		chebi:24517	chebi:20709	chebi:44980		pimelic acid		OC(=O)CCCCCC(O)=O	Pimelic acid	PIMELIC ACID	160.16778	C7H12O4	pimelic acid	1,5-pentanedicarboxylic acid	WLJVNTCWHIRURA-UHFFFAOYSA-N	heptanedioic acid	6-carboxyhexanoic acid	InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)	Pimelate	Heptanedioic acid		chebi:28383		wikipedia	Pimelic_acid;	;pdbechem	PML;	;kegg	C02656;	;formula	C7H12O4;	;lipid_maps_instance	LMFA01170051;	;beilstein	1210024;	;metacyc	CPD-205;	;knapsack	C00001199;	;pmid	22770225	21437340	24486440	20693992;	;cas	111-16-0;	;hmdb	HMDB00857;	;gmelin	261058;	;drugbank	DB01856;	;reaxys	1210024
chebi:128242				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		UVSCGJDGVAXROK-RIKJNLPISA-N	InChI=1S/C37H55N3O6/c1-26-22-40(27(2)25-41)37(43)33-21-31(38-36(42)30-12-7-6-8-13-30)16-19-34(33)46-28(3)11-9-10-20-45-35(26)24-39(4)23-29-14-17-32(44-5)18-15-29/h14-19,21,26-28,30,35,41H,6-13,20,22-25H2,1-5H3,(H,38,42)/t26-,27-,28+,35-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	C37H55N3O6	637.851		chebi:24995		lincs	LSM-39797;	;formula	C37H55N3O6
chebi:64984				7beta-aminodeacetoxycephalosporanic acid		7beta-aminodeacetoxycephalosporanic acid	7-aminodeacetoxycephalosporanic acid	C8H10N2O3S	InChI=1S/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)/t4-,7-/m1/s1	7-Aminodesacetoxycephalosporanic acid	NVIAYEIXYQCDAN-CLZZGJSISA-N	7beta-amino-3-methyl-3-cephem-4-carboxylic acid	7-amino-3-methyl-Delta(3)-cephem-4-carboxylic acid	[H][C@]12SCC(C)=C(N1C(=O)[C@H]2N)C(O)=O	7-amino-3-methylceph-3-em-4-carboxylic acid	3-methyl-7beta-aminoceph-3-em-4-carboxylic acid	7beta-amino-3-methylceph-3-em-4-carboxylic acid	3-methyl-7-amino-Delta(3)-cephem-4-carboxylic acid	(6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	214.24200	7-ADCA	3-methyl-7-aminoceph-3-em-4-carboxylic acid	7beta-amino-3-methyl-Delta(3)-cephem-4-carboxylic acid	3-methyl-7beta-amino-Delta(3)-cephem-4-carboxylic acid	7-amino-3-methyl-3-cephem-4-carboxylic acid		chebi:23066	chebi:25384		cas	22252-43-3;	;pmid	22371438;	;formula	C8H10N2O3S;	;reaxys	1078249
chebi:86387				3-methyladipate(2-)		C7H10O4	InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2	158.15300	SYEOWUNSTUDKGM-UHFFFAOYSA-L	3-methylhexanedioate	CC(CCC([O-])=O)CC([O-])=O		chebi:28965	chebi:132959		pmid	24023812;	;formula	C7H10O4
chebi:98594				1-cyclohexyl-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea		381.467	InChI=1S/C19H31N3O5/c23-13-17-16(21-19(25)20-14-4-2-1-3-5-14)7-6-15(27-17)12-18(24)22-8-10-26-11-9-22/h6-7,14-17,23H,1-5,8-13H2,(H2,20,21,25)/t15-,16+,17+/m0/s1	C1CCC(CC1)NC(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)N3CCOCC3	RNIDAHWWXILMTD-GVDBMIGSSA-N	C19H31N3O5				lincs	LSM-9973;	;formula	C19H31N3O5
chebi:68362				15-acetyltrichagmalin C		InChI=1S/C38H48O13/c1-10-19(4)31(42)51-33-35(7)17-37(44)36(8,23(35)15-24(40)46-9)22-11-13-34(6)26(25(22)29(38(33,37)45)50-30(41)18(2)3)27(48-20(5)39)32(43)49-28(34)21-12-14-47-16-21/h10,12,14,16,18,22-23,27-29,33,44-45H,11,13,15,17H2,1-9H3/b19-10+/t22-,23-,27+,28-,29-,33-,34+,35-,36+,37+,38+/m0/s1	712.77990	(1R,4R,5S,6S,6aR,8S,9S,9aS,9bS,11aR,12S)-4-(acetyloxy)-1-(furan-3-yl)-6,6a-dihydroxy-9-(2-methoxy-2-oxoethyl)-8,9a,11a-trimethyl-5-[(2-methylpropanoyl)oxy]-3-oxo-1,3,4,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-6,8-methanoindeno[5,4-f]isochromen-12-yl (2E)-2-methylbut-2-enoate	COC(=O)C[C@H]1[C@]2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(C)=O)C4=C1[C@H](OC(=O)C(C)C)[C@@]3(O)[C@H]2OC(=O)C(\\C)=C\\C)c1ccoc1	C38H48O13	MQEIFZMRSSTDSK-IPBKTXPRSA-N		chebi:25248	chebi:18946	chebi:47622		reaxys	21299044;	;formula	C38H48O13;	;pmid	21268637
chebi:17372		chebi:11155	chebi:503		1,2-dihydrovomilenine		DRMGJVPVCAJMDJ-OEJJZAABSA-N	21alpha-hydroxy-22-norajmal-19-en-17alpha-yl acetate	C21H24N2O3	1,2-Dihydrovomilenine	InChI=1S/C21H24N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-20,22,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,18-,19+,20+,21+/m0/s1	1,2-dihydrovomilenine	352.42694	2-beta-(R)-1,2-Dihydrovomilenine	[H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N[C@@]35[H])[C@H](O)\\C2=C\\C		chebi:73080		kegg	C11808;	;pmid	11937349;	;formula	C21H24N2O3;	;reaxys	10721827
chebi:125565				LSM-37097		DZJZQNLBLZSWDQ-UHFFFAOYSA-N	InChI=1S/C19H22N4O3/c24-18(4-2-1-3-5-19(25)23-26)22-21-14-15-6-8-16(9-7-15)17-10-12-20-13-11-17/h6-14,26H,1-5H2,(H,22,24)(H,23,25)	C19H22N4O3	C1=CC(=CC=C1C=NNC(=O)CCCCCC(=O)NO)C2=CC=NC=C2	354.404				lincs	LSM-37097;	;formula	C19H22N4O3
chebi:133543				7,8-epoxy-17S-hydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoic acid		357.464	InChI=1S/C22H30O4/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20-21(26-20)17-12-8-13-18-22(24)25/h3-12,15-16,19-21,23H,2,13-14,17-18H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20?,21?/m0/s1	C([O-])(=O)CC/C=C\\CC1C(/C=C/C=C/C=C\\C=C\\[C@H](C/C=C\\CC)O)O1	C22H29O4	BOFBVWROGCPAFH-VEYGSZKMSA-M				formula	C22H29O4;	;lipid_maps_instance	LMFA04000013
chebi:121898				(2S)-2-[[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]-3-phenylpropanoic acid tert-butyl ester		CC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=C(N=CN2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OC(C)(C)C	InChI=1S/C31H38N4O6/c1-30(2,3)40-28(38)22(17-20-13-9-7-10-14-20)34-26(36)24-25(33-19-32-24)27(37)35-23(29(39)41-31(4,5)6)18-21-15-11-8-12-16-21/h7-16,19,22-23H,17-18H2,1-6H3,(H,32,33)(H,34,36)(H,35,37)/t22-,23-/m0/s1	JJOJBADKVUQOSE-GOTSBHOMSA-N	C31H38N4O6	562.658				lincs	LSM-33341;	;formula	C31H38N4O6
chebi:125168				(4R,5R)-4-[2-(benzenesulfonyl)ethyl]-N-(2,3-dihydroxypropyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-oxazole-4-carboxamide		582.667	XFVMNKBBHXQPDR-HLJLCESISA-N	C30H34N2O8S	C1=CC=C(C=C1)[C@@H]2[C@](N=C(O2)C3=CC=C(C=C3)OCCCO)(CCS(=O)(=O)C4=CC=CC=C4)C(=O)NCC(CO)O	InChI=1S/C30H34N2O8S/c33-17-7-18-39-25-14-12-23(13-15-25)28-32-30(29(36)31-20-24(35)21-34,27(40-28)22-8-3-1-4-9-22)16-19-41(37,38)26-10-5-2-6-11-26/h1-6,8-15,24,27,33-35H,7,16-21H2,(H,31,36)/t24?,27-,30-/m1/s1				lincs	LSM-36634;	;formula	C30H34N2O8S
chebi:120445				N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(6-oxo-1-cyclohexa-2,4-dienylidene)-4-phenyl-1H-1,2,4-triazol-3-yl]thio]acetamide		BPVYKMQKKVJLLM-UHFFFAOYSA-N	C1CCC2=C(C1)C(=C(S2)NC(=O)CSC3=NNC(=C4C=CC=CC4=O)N3C5=CC=CC=C5)C#N	487.600	InChI=1S/C25H21N5O2S2/c26-14-19-17-10-5-7-13-21(17)34-24(19)27-22(32)15-33-25-29-28-23(18-11-4-6-12-20(18)31)30(25)16-8-2-1-3-9-16/h1-4,6,8-9,11-12,28H,5,7,10,13,15H2,(H,27,32)	C25H21N5O2S2				lincs	LSM-31888;	;formula	C25H21N5O2S2
chebi:132779				beta-D-glucosyl-(1<->1')-N-docosanoyl-14-methylhexadecasphingosine		ISHCELWYNXDHHK-MLADXCSWSA-N	GlcCer 39:1;3	HexCer 39:1;3	beta-D-glucosyl-(1<->1')-N-docosanoyl-14-methylhexadecasphing-4-enine	C45H87NO8	770.176	C(CCCCCC(CC)C)CC\\C=C\\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO	InChI=1S/C45H87NO8/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-41(49)46-38(36-53-45-44(52)43(51)42(50)40(35-47)54-45)39(48)33-30-27-24-22-21-23-26-29-32-37(3)5-2/h30,33,37-40,42-45,47-48,50-52H,4-29,31-32,34-36H2,1-3H3,(H,46,49)/b33-30+/t37?,38-,39+,40+,42+,43-,44+,45+/m0/s1	N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxy-14-methylhexadec-4-en-2-yl]docosanamide	HexCer(d17:1;3/22:0)	GlcCer(d17:1;3/22:0)		chebi:83264		reaxys	6948617;	;formula	C45H87NO8;	;pmid	23894595
chebi:114398				1,7,7-trimethyl-N'-(4-nitrophenyl)-2-oxo-4-bicyclo[2.2.1]heptanecarbohydrazide		QIMGWNHCXOHOAH-UHFFFAOYSA-N	331.367	C17H21N3O4	InChI=1S/C17H21N3O4/c1-15(2)16(3)8-9-17(15,10-13(16)21)14(22)19-18-11-4-6-12(7-5-11)20(23)24/h4-7,18H,8-10H2,1-3H3,(H,19,22)	CC1(C2(CCC1(CC2=O)C(=O)NNC3=CC=C(C=C3)[N+](=O)[O-])C)C				lincs	LSM-25858;	;formula	C17H21N3O4
chebi:97354				LSM-8733		C32H38N4O5	LBGXIXNVJUEMSO-VKIDHGPPSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@H](C)CO	558.669	InChI=1S/C32H38N4O5/c1-19-15-36(20(2)17-37)32(39)30-29(25-13-9-10-14-26(25)35(30)6)24-12-8-7-11-23(24)18-40-27(19)16-34(5)31(38)28-21(3)33-41-22(28)4/h7-14,19-20,27,37H,15-18H2,1-6H3/t19-,20+,27-/m0/s1		chebi:46867		lincs	LSM-8733;	;formula	C32H38N4O5
chebi:91394				5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[oxo-[(2R)-2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]methyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one		OYONTEXKYJZFHA-OAQYLSRUSA-N	641.610	InChI=1S/C32H34Cl2N4O4S/c1-19-29(35-20(2)30(19)32(40)38-14-6-7-21(38)17-37-12-3-4-13-37)16-24-23-15-22(10-11-28(23)36-31(24)39)43(41,42)18-25-26(33)8-5-9-27(25)34/h5,8-11,15-16,21,35H,3-4,6-7,12-14,17-18H2,1-2H3,(H,36,39)/t21-/m1/s1	C32H34Cl2N4O4S	CC1=C(NC(=C1C(=O)N2CCC[C@@H]2CN3CCCC3)C)C=C4C5=C(C=CC(=C5)S(=O)(=O)CC6=C(C=CC=C6Cl)Cl)NC4=O				lincs	LSM-1125;	;formula	C32H34Cl2N4O4S
chebi:61810				6-(O-phosphocholine)oxyhexanoate		C11H24NO6P	InChI=1S/C11H24NO6P/c1-12(2,3)8-10-18-19(15,16)17-9-6-4-5-7-11(13)14/h4-10H2,1-3H3,(H-,13,14,15,16)	297.28510	6-(O-phosphorylcholine)hydroxyhexanoate betaine	6-(O-phosphocholine)hydroxyhexanoate	6-hydroxy-2,2-dimethyl-5,7-dioxa-2-azonia-6-phosphatridecan-13-oate 6-oxide	QOEUIJHOOHSYPA-UHFFFAOYSA-N	C[N+](C)(C)CCOP(O)(=O)OCCCCCC([O-])=O	6-(O-phosphorylcholine)oxycaproate		chebi:36700		pmid	9184912;	;formula	C11H24NO6P
chebi:99306				LSM-10685		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NCC4=CC=C(C=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO	GHOSBDATJBJZOG-OVMXQCPESA-N	C35H42N4O5	InChI=1S/C35H42N4O5/c1-23-19-39(24(2)21-40)34(41)33-32(29-12-8-9-13-30(29)38(33)4)28-11-7-6-10-26(28)22-44-31(23)20-37(3)35(42)36-18-25-14-16-27(43-5)17-15-25/h6-17,23-24,31,40H,18-22H2,1-5H3,(H,36,42)/t23-,24-,31-/m1/s1	598.733		chebi:46867		lincs	LSM-10685;	;formula	C35H42N4O5
chebi:130264				LSM-41813		C25H30N2O	InChI=1S/C25H30N2O/c1-2-4-19(5-3-1)6-7-20-8-10-22(11-9-20)25-23-16-26-17-24(25)27(23)18-21-12-14-28-15-13-21/h1-11,21,23-26H,12-18H2/t23-,24+,25?	374.519	ZHKFWAMRWOZXNK-XMGLRAKGSA-N	C1COCCC1CN2[C@@H]3CNC[C@H]2C3C4=CC=C(C=C4)C=CC5=CC=CC=C5				lincs	LSM-41813;	;formula	C25H30N2O
chebi:67850				cudraflavone B		InChI=1S/C25H24O6/c1-13(2)5-7-17-23(29)21-20(30-24(17)15-8-6-14(26)11-18(15)27)12-19-16(22(21)28)9-10-25(3,4)31-19/h5-6,8-12,26-28H,7H2,1-4H3	8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2H,6H-pyrano[3,2-g]chromen-6-one	XIWCDUHPYMOFIL-UHFFFAOYSA-N	CC(C)=CCc1c(oc2cc3OC(C)(C)C=Cc3c(O)c2c1=O)-c1ccc(O)cc1O	420.45450	C25H24O6		chebi:74632		reaxys	1442331;	;formula	C25H24O6;	;pmid	21319773
chebi:100654				1-[(4R,7R,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4	ZWMNFEZEGHFZOH-KYTVRQNUSA-N	C29H38N4O5	522.637	InChI=1S/C29H38N4O5/c1-19-16-33(27(34)14-21-10-11-21)20(2)18-38-25-13-12-23(31-29(36)30-22-8-6-5-7-9-22)15-24(25)28(35)32(3)17-26(19)37-4/h5-9,12-13,15,19-21,26H,10-11,14,16-18H2,1-4H3,(H2,30,31,36)/t19-,20-,26+/m1/s1		chebi:24995		lincs	LSM-12028;	;formula	C29H38N4O5
chebi:99106				N-[(2S,4aS,12aS)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		JZWHDUCFLDKMHA-JEYPMZLKSA-N	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NCC5=CC6=C(C=C5)OCO6	InChI=1S/C30H35N3O8/c1-33-23-5-4-21(14-28(34)31-15-18-2-6-25-26(12-18)40-17-39-25)41-27(23)16-38-24-7-3-20(13-22(24)30(33)36)32-29(35)19-8-10-37-11-9-19/h2-3,6-7,12-13,19,21,23,27H,4-5,8-11,14-17H2,1H3,(H,31,34)(H,32,35)/t21-,23-,27+/m0/s1	C30H35N3O8	565.615				lincs	LSM-10485;	;formula	C30H35N3O8
chebi:123773				N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C28H44N4O5/c1-20-16-32(21(2)19-33)28(35)15-23-14-24(29-27(34)8-9-31-10-12-36-13-11-31)6-7-25(23)37-26(20)18-30(3)17-22-4-5-22/h6-7,14,20-22,26,33H,4-5,8-13,15-19H2,1-3H3,(H,29,34)/t20-,21-,26-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	IFEBRFLUWXZZQL-WOVHNISZSA-N	C28H44N4O5	516.674				lincs	LSM-35215;	;formula	C28H44N4O5
chebi:119103				2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		411.495	C23H29N3O4	YNMAXJORQBUKHH-CZGNIMDHSA-N	InChI=1S/C23H29N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-9,12,16,19-21,27H,10-11,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19+,20-,21-/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3				lincs	LSM-30552;	;formula	C23H29N3O4
chebi:60289				alpha-Delta(4,5)HexpUA2S-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-D-GalpNAc6S		DeltaHexUA(2S)alpha1-3GalNAc(6S)beta1-4GlcUAbeta1-3GalNAc(6S)beta1-4GlcUAbeta1-3GalNAc(6S)beta1-4GlcUAbeta1-3GalNAc(6S)	(1S)-2-O-sulfohex-4-enopyranuronosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-D-galactopyranose	InChI=1S/C56H84N4O60S5/c1-9(61)57-17-33(21(65)13(105-49(17)85)5-101-121(86,87)88)109-53-30(74)27(71)37(42(117-53)46(79)80)113-50-18(58-10(2)62)34(22(66)14(106-50)6-102-122(89,90)91)110-54-31(75)28(72)38(43(118-54)47(81)82)114-51-19(59-11(3)63)35(23(67)15(107-51)7-103-123(92,93)94)111-55-32(76)29(73)39(44(119-55)48(83)84)115-52-20(60-12(4)64)36(24(68)16(108-52)8-104-124(95,96)97)112-56-41(120-125(98,99)100)26(70)25(69)40(116-56)45(77)78/h13-24,26-39,41-44,49-56,65-76,85H,5-8H2,1-4H3,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)/t13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24+,26?,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,41?,42+,43+,44+,49-,50+,51+,52+,53-,54-,55-,56+/m1/s1	OCTUWRPSBUAFSQ-ICQQYOHSSA-N	C56H84N4O60S5	CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@H]7OC(C(O)=O)=C(O)C(O)C7OS(O)(=O)=O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O	1933.58200	DeltaD-C-C-C				pmid	17884822;	;formula	C56H84N4O60S5
chebi:127065				(8R,9S,10R)-9-[4-(1-cyclohexenyl)phenyl]-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		InChI=1S/C28H33F2N3O2/c29-22-12-13-23(30)24(16-22)31-28(35)32-14-4-5-15-33-25(17-32)27(26(33)18-34)21-10-8-20(9-11-21)19-6-2-1-3-7-19/h6,8-13,16,25-27,34H,1-5,7,14-15,17-18H2,(H,31,35)/t25-,26-,27-/m0/s1	DACSJOGQFLXGFJ-QKDODKLFSA-N	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)NC5=C(C=CC(=C5)F)F	481.578	C28H33F2N3O2				lincs	LSM-38628;	;formula	C28H33F2N3O2
chebi:111921				N-[(4R,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		535.676	PQUKNIWUQFCXJV-TYPXCFOJSA-N	C31H41N3O5	InChI=1S/C31H41N3O5/c1-21-18-34(30(36)24-13-9-6-10-14-24)22(2)20-39-27-16-15-25(32-29(35)23-11-7-5-8-12-23)17-26(27)31(37)33(3)19-28(21)38-4/h6,9-10,13-17,21-23,28H,5,7-8,11-12,18-20H2,1-4H3,(H,32,35)/t21-,22+,28-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4		chebi:24995		lincs	LSM-23334;	;formula	C31H41N3O5
chebi:38050				1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,3H,6H)-trione		PBKYCCOBOHDCIT-UHFFFAOYSA-N	O=c1nc2[nH]c(=O)nc3[nH]c(=O)[nH]c(n1)n23	1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,3H,6H)-trione	C6H3N7O3	InChI=1S/C6H3N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h(H3,7,8,9,10,11,12,14,15,16)	221.13340		chebi:38051		cas	1502-46-1;	;formula	C6H3N7O3
chebi:50518		chebi:58823		(24R)-7alpha,24-dihydroxycholesterol		(24R)-cholest-5-ene-3beta,7alpha,24-triol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](O)C(C)C	418.65234	C27H46O3	InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23-,24-,25+,26+,27-/m1/s1	(24R)-7alpha-dihydroxycholesterol	ZNCHPOYZMVVJCK-DIPBILQQSA-N		chebi:50517		formula	C27H46O3
chebi:94527				(2R)-3-(4-cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide		InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/t18-/m1/s1	JNGVJMBLXIUVRD-GOSISDBHSA-N	389.329	C[C@@](COC1=CC=C(C=C1)C#N)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O	C19H14F3N3O3				lincs	LSM-5346;	;formula	C19H14F3N3O3
chebi:104335				N-[(4R,7S,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		459.622	YEIJZPFIQUPCSE-OSWQYVSFSA-N	C26H41N3O4	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3	InChI=1S/C26H41N3O4/c1-18-14-29(15-21-9-7-6-8-10-21)19(2)17-33-24-12-11-22(27-20(3)30)13-23(24)26(31)28(4)16-25(18)32-5/h11-13,18-19,21,25H,6-10,14-17H2,1-5H3,(H,27,30)/t18-,19+,25+/m0/s1		chebi:24995		lincs	LSM-15700;	;formula	C26H41N3O4
chebi:131180				2-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic acid		ZGGNJJJYUVRADP-ACJLOTCBSA-N	C19H22ClNO4	C[C@H](CC1=CC=C(C=C1)OCC(=O)O)NC[C@@H](C2=CC(=CC=C2)Cl)O	InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1	363.836		chebi:25384		lincs	LSM-2146;	;formula	C19H22ClNO4
chebi:119861				3-(1-methyl-2-benzimidazolyl)-1-(3-methylphenyl)-2-pyrrolo[3,2-b]quinoxalinamine		QZHDUTXPFKRMQI-UHFFFAOYSA-N	404.467	C25H20N6	CC1=CC(=CC=C1)N2C(=C(C3=NC4=CC=CC=C4N=C32)C5=NC6=CC=CC=C6N5C)N	InChI=1S/C25H20N6/c1-15-8-7-9-16(14-15)31-23(26)21(24-29-19-12-5-6-13-20(19)30(24)2)22-25(31)28-18-11-4-3-10-17(18)27-22/h3-14H,26H2,1-2H3				lincs	LSM-31305;	;formula	C25H20N6
chebi:59580				beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp		beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc	PEOXGOPDODNWAZ-KZBIEJSGSA-N	alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3NC(C)=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	C32H55NO25	lacto-N-fucopentose II	InChI=1S/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)56-25-12(6-37)54-32(23(48)27(25)58-31-22(47)18(43)15(40)9(3-34)53-31)57-26-13(33-8(2)38)29(52-10(4-35)16(26)41)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-/m0/s1	853.77080				pmid	10640784;	;formula	C32H55NO25
chebi:122803				2-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		MONOFYZVTFTEBW-IMWIBFENSA-N	484.589	C26H36N4O5	InChI=1S/C26H36N4O5/c1-18-13-30(14-20-7-6-10-27-12-20)19(2)16-35-23-11-21(28-25(31)17-33-4)8-9-22(23)26(32)29(3)15-24(18)34-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,28,31)/t18-,19+,24+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3		chebi:24995		lincs	LSM-34246;	;formula	C26H36N4O5
chebi:51014				(S)-styrene oxide		C8H8O	AWMVMTVKBNGEAK-MRVPVSSYSA-N	S-(epoxyethyl)benzene	C1O[C@H]1c1ccccc1	(2S)-2-phenyloxirane	S-phenyloxirane	120.14852	InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1		chebi:17907		beilstein	3587977;	;cas	20780-54-5;	;gmelin	863570;	;formula	C8H8O
chebi:88206				methyl 3-\{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl\}propanoate		AQNDDEOPVVGCPG-UHFFFAOYSA-N	C16H25NO4	C(=O)(CCC=1C=CC(OCC(CNC(C)C)O)=CC1)OC	295.375	methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate	InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3		chebi:23981	chebi:35618	chebi:35681	chebi:25248		lincs	LSM-4957;	;formula	C16H25NO4
chebi:4527				diethylcarbamazine		CCN(CC)C(=O)N1CCN(C)CC1	Diethylcarbamazine	C10H21N3O	199.294	InChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3	RCKMWOKWVGPNJF-UHFFFAOYSA-N	N,N-Diethyl-4-methyl-1-piperazinecarboxamide				cas	90-89-1;	;lincs	LSM-3009;	;kegg	C07968	D07825;	;formula	C10H21N3O
chebi:8607				pseudopelletierine		InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3/t7-,8+	Granatonine	Granatan-3-one	153.22150	RHWSKVCZXBAWLZ-OCAPTIKFSA-N	CN1[C@H]2CCC[C@@H]1CC(=O)C2	N-Methylgranatonine	psi-Pelletierine	9-methyl-9-azabicyclo[3.3.1]nonan-3-one	9-Methyl-3-granatanone	C9H15NO		chebi:3992		wikipedia	Pseudopelletierine;	;kegg	C10865;	;hmdb	HMDB34580;	;formula	C9H15NO;	;cas	552-70-5;	;pmid	20292490	22163834	13233087;	;knapsack	C00002300;	;reaxys	3298
chebi:103165				LSM-14510		InChI=1S/C35H42N4O6/c1-22-18-39(23(2)20-40)34(41)33-32(27-13-9-10-14-29(27)38(33)4)26-12-8-7-11-24(26)21-45-31(22)19-37(3)35(42)36-28-16-15-25(43-5)17-30(28)44-6/h7-17,22-23,31,40H,18-21H2,1-6H3,(H,36,42)/t22-,23-,31-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=C(C=C(C=C4)OC)OC)C5=CC=CC=C5N2C)[C@H](C)CO	614.733	C35H42N4O6	NTGYADANNGAILP-CEFNRUSXSA-N		chebi:46867		lincs	LSM-14510;	;formula	C35H42N4O6
chebi:75974				1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosanoylsphingosine(1-)		CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	(2S,3R,4E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-en-1-yl 3-O-sulfonato-beta-D-galactopyranoside	891.30900	tetracosanoyl sulfatide(1-)	InChI=1S/C48H93NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h35,37,41-43,45-48,50-51,53-54H,3-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/p-1/b37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1	C48H92NO11S	MEAZTWJVOWHKJM-CIAPRIGGSA-M	1-(3-O-sulfo-beta-D-galactosyl)-N-lignoceroylsphingosine(1-)	1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosanoylsphingosine		chebi:75956		formula	C48H92NO11S
chebi:115238				1-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	InChI=1S/C26H34N4O5/c1-17-14-30(19(3)31)18(2)16-35-23-12-11-21(28-26(33)27-20-9-7-6-8-10-20)13-22(23)25(32)29(4)15-24(17)34-5/h6-13,17-18,24H,14-16H2,1-5H3,(H2,27,28,33)/t17-,18-,24+/m1/s1	CIVNAWRIQAGZDO-GGUMNFRJSA-N	482.573	C26H34N4O5		chebi:24995		lincs	LSM-26696;	;formula	C26H34N4O5
chebi:9735				Trimethylenetetraurea		InChI=1S/C7H16N8O4/c8-4(16)10-1-12-6(18)14-3-15-7(19)13-2-11-5(9)17/h1-3H2,(H3,8,10,16)(H3,9,11,17)(H2,12,14,18)(H2,13,15,19)	Trimethylenetetraurea	C7H16N8O4	NORSOBXRJTUXCY-UHFFFAOYSA-N	276.253	NC(=O)NCNC(=O)NCNC(=O)NCNC(N)=O				kegg	C06386;	;formula	C7H16N8O4
chebi:30300				stibinic acid		MWZAMPYHMUSARJ-UHFFFAOYSA-M	dihydridohydroxidooxidoantimony	InChI=1S/H2O.O.Sb.2H/h1H2;;;;/q;;+1;;/p-1	156.78262	[H]O[Sb]([H])([H])=O	stibinic acid	HSbH2O2	[SbH2O(OH)]	H3O2Sb				formula	H3O2Sb
chebi:98019				(2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-1-(pyridin-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C26H32N4O3	448.558	InChI=1S/C26H32N4O3/c1-28(2)26(33)24-21(16-31)20-15-29-22(23(20)30(24)14-18-10-6-7-13-27-18)12-11-19(25(29)32)17-8-4-3-5-9-17/h6-8,10-13,20-21,23-24,31H,3-5,9,14-16H2,1-2H3/t20-,21-,23+,24-/m1/s1	CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CCCCC4)[C@H]2N1CC5=CC=CC=N5)CO	QLERNNCBDUJEFV-CJTFWIGWSA-N		chebi:22475		lincs	LSM-9398;	;formula	C26H32N4O3
chebi:15208				taxuyunnanin C		taxa-4(20),11-diene-2alpha,5alpha,10beta,14beta-tetrayl tetraacetate	C28H40O8	[H][C@]12[C@H](CC(C)=C([C@H](C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])[C@@H]1OC(C)=O)OC(C)=O)C2(C)C)OC(C)=O	InChI=1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1	KFFHSFCOKCGBBW-VCPDXWRASA-N	Taxuyunnanin C	taxuyunnanin C	504.61240				kegg	C15537;	;knapsack	C00000901;	;formula	C28H40O8
chebi:111519				2,3-dichloromuconic acid		2,3-dichlorohexa-2,4-dienedioic acid	211.000	InChI=1S/C6H4Cl2O4/c7-3(1-2-4(9)10)5(8)6(11)12/h1-2H,(H,9,10)(H,11,12)	SOSGLWHQVQUMLM-UHFFFAOYSA-N	O=C(O)C=CC(=C(C(O)=O)Cl)Cl	C6H4Cl2O4		chebi:38422		formula	C6H4Cl2O4
chebi:69582				Paeoniflorigenone		318.32120	[H][C@]12O[C@@]3(C)CC(=O)[C@]([H])(C[C@@]3(O)O1)[C@H]2COC(=O)c1ccccc1	InChI=1S/C17H18O6/c1-16-8-13(18)11-7-17(16,20)23-15(22-16)12(11)9-21-14(19)10-5-3-2-4-6-10/h2-6,11-12,15,20H,7-9H2,1H3/t11-,12-,15+,16+,17-/m1/s1	BANPEMKDTXIFRE-LQPBRMSDSA-N	C17H18O6		chebi:36054		cas	80454-42-8;	;pmid	21954959;	;formula	C17H18O6
chebi:3865				Convallagenin A 3-O-alpha-L-arabinopyranoside		Convallasaponin A	InChI=1S/C32H52O9/c1-16-5-10-32(39-14-16)17(2)25-23(41-32)12-21-19-6-9-31(37)13-18(40-28-27(36)26(35)22(33)15-38-28)11-24(34)30(31,4)20(19)7-8-29(21,25)3/h16-28,33-37H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21-,22-,23-,24+,25-,26-,27+,28-,29-,30-,31-,32+/m0/s1	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@]5(O)C[C@H](C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@H](C)CO1	CDJCQFDFKCXDKX-ZCYOMUHCSA-N	C32H52O9	580.751				cas	19316-94-0;	;kegg	C08893;	;knapsack	C00003570;	;formula	C32H52O9
chebi:119377				LSM-30826		InChI=1S/C31H36N2O5/c1-21-13-15-25(16-14-21)38-31(36)32(4)18-29-22(2)17-33(23(3)19-34)30(35)28-12-8-7-11-27(28)26-10-6-5-9-24(26)20-37-29/h5-16,22-23,29,34H,17-20H2,1-4H3/t22-,23-,29+/m1/s1	PMCUDQOGLWYNQY-SGQNLQFHSA-N	516.629	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC4=CC=C(C=C4)C)[C@H](C)CO	C31H36N2O5		chebi:35618		lincs	LSM-30826;	;formula	C31H36N2O5
chebi:51844				2-chloro-3',4'-dihydroxyacetophenone		C8H7ClO3	2-chloro-1-(3,4-dihydroxyphenyl)ethanone	chloromethyl 3,4-dihydroxyphenyl ketone	Oc1ccc(cc1O)C(=O)CCl	186.59208	LWTJEJCZJFZKEL-UHFFFAOYSA-N	InChI=1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2		chebi:76224	chebi:51841	chebi:22187		cas	99-40-1;	;formula	C8H7ClO3
chebi:120302				1-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]urea		C20H28FN3O4	InChI=1S/C20H28FN3O4/c21-15-6-2-3-7-16(15)22-20(27)23-17-9-8-14(28-18(17)13-25)12-19(26)24-10-4-1-5-11-24/h2-3,6-7,14,17-18,25H,1,4-5,8-13H2,(H2,22,23,27)/t14-,17+,18-/m1/s1	C1CCN(CC1)C(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3F	QWOFJLPZBFRYTI-FHLIZLRMSA-N	393.453				lincs	LSM-31745;	;formula	C20H28FN3O4
chebi:2938				avenacoside B		(3beta,22S,25S)-3-{[6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranosyl]oxy}-22,25-epoxyfurost-5-en-26-yl beta-D-glucopyranoside	[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	avenacoside B	InChI=1S/C57H92O28/c1-21-33-28(84-57(21)13-12-54(3,85-57)20-74-49-41(69)39(67)35(63)29(16-58)77-49)15-27-25-7-6-23-14-24(8-10-55(23,4)26(25)9-11-56(27,33)5)76-53-48(83-50-42(70)38(66)34(62)22(2)75-50)44(72)46(32(19-61)80-53)81-52-45(73)47(37(65)31(18-60)79-52)82-51-43(71)40(68)36(64)30(17-59)78-51/h6,21-22,24-53,58-73H,7-20H2,1-5H3/t21-,22-,24-,25+,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48+,49+,50-,51-,52-,53+,54-,55-,56-,57-/m0/s1	C57H92O28	1225.32360	nuatigenin 3-O-{alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside} 26-O-beta-D-glucopyranoside	NMIRRCSMDCNCKV-ZRCSLNBESA-N		chebi:22798		kegg	C08888;	;hmdb	HMDB33802;	;formula	C57H92O28;	;pmid	21240840	7547840	22972708	7718546	11043466;	;knapsack	C00003565;	;reaxys	22997421
chebi:85294				N-lauroyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-)		InChI=1S/C53H100NO9P/c1-4-7-10-13-16-19-21-23-25-27-29-32-35-38-41-44-52(56)60-48-50(63-53(57)45-42-39-36-33-30-28-26-24-22-20-17-14-11-8-5-2)49-62-64(58,59)61-47-46-54-51(55)43-40-37-34-31-18-15-12-9-6-3/h23-26,50H,4-22,27-49H2,1-3H3,(H,54,55)(H,58,59)/p-1/b25-23-,26-24-/t50-/m1/s1	N-dodecanoyl-1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine(1-)	925.32880	CCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	(2R)-2,3-bis{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(dodecanoylamino)ethyl phosphate	C53H99NO9P	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(N-dodecanoyl)-ethanolamine	GPXQYXMZUPIJMH-XWGUCVLRSA-M		chebi:62537		pmid	16527816;	;formula	C53H99NO9P
chebi:90357				beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer		beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	1172.053	C44H73N3O33R2	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	[C@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(C)=O)O)O[C@@H]3O[C@@H]([C@H](O)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@@H](NC(C)=O)[C@H](O[C@@H]5[C@H]([C@H](O[C@H]6[C@@H]([C@H]([C@H](OC[C@@H]([C@@H](*)O)NC(*)=O)O[C@@H]6CO)O)O)O[C@@H]([C@@H]5O)CO)O)O[C@@H]4CO)O		chebi:36642		pmid	17604274;	;formula	C44H73N3O33R2
chebi:100780				LSM-12154		WNHZFTQVONQUSH-VUBSUSDNSA-N	InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-7-5-6-16(12-24)21(18)30-11-10-17-8-9-19(29-4)20(31-17)14-26(3)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17+,19-,20+/m1/s1	C23H31N3O5	429.510	C[C@@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C		chebi:24995		lincs	LSM-12154;	;formula	C23H31N3O5
chebi:61752				5-[2-(2-oxoethoxy)ethoxy]-diclofenac		398.23700	DEQMKNZAJVYQCL-UHFFFAOYSA-N	C18H17Cl2NO5	{2-[(2,6-dichlorophenyl)amino]-5-[2-(2-oxoethoxy)ethoxy]phenyl}acetic acid	InChI=1S/C18H17Cl2NO5/c19-14-2-1-3-15(20)18(14)21-16-5-4-13(10-12(16)11-17(23)24)26-9-8-25-7-6-22/h1-6,10,21H,7-9,11H2,(H,23,24)	DF5der	[H]C(=O)COCCOc1ccc(Nc2c(Cl)cccc2Cl)c(CC(O)=O)c1		chebi:23697	chebi:25384		pmid	21060839;	;formula	C18H17Cl2NO5
chebi:34560				Benzo[a]pyrene-4,5-oxide		C20H12O	XGZQLNASOQVQTD-UHFFFAOYSA-N	O1C2C1c1cc3ccccc3c3ccc4cccc2c4c13	Benzo[a]pyrene-4,5-oxide	Benzo[a]pyrene-4,5-epoxide	268.309	InChI=1S/C20H12O/c1-2-6-13-12(4-1)10-16-18-14(13)9-8-11-5-3-7-15(17(11)18)19-20(16)21-19/h1-10,19-20H				cas	37574-47-3;	;kegg	C14851;	;formula	C20H12O
chebi:119752				LSM-31196		InChI=1S/C31H33N3O6/c1-20-16-34(21(2)18-35)31(37)25-13-23(10-9-22-7-5-4-6-8-22)15-32-29(25)40-28(20)17-33(3)30(36)24-11-12-26-27(14-24)39-19-38-26/h4-15,20-21,28,35H,16-19H2,1-3H3/t20-,21-,28+/m1/s1	LVQXARYEWHFWNX-CJYOKPGZSA-N	C31H33N3O6	543.611	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC4=C(C=C3)OCO4)C=CC5=CC=CC=C5)[C@H](C)CO				lincs	LSM-31196;	;formula	C31H33N3O6
chebi:119778				3-(1,3-dihydrobenzimidazol-2-ylidene)-1-ethylquinoline-2,4-dione		305.331	C18H15N3O2	CCN1C2=CC=CC=C2C(=O)C(=C3NC4=CC=CC=C4N3)C1=O	HMPWCKIDZZANDG-UHFFFAOYSA-N	InChI=1S/C18H15N3O2/c1-2-21-14-10-6-3-7-11(14)16(22)15(18(21)23)17-19-12-8-4-5-9-13(12)20-17/h3-10,19-20H,2H2,1H3				lincs	LSM-31222;	;formula	C18H15N3O2
chebi:3086				betulin		InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1	[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(CO)CC[C@@H](C(C)=C)[C@]21[H]	Betulol	Betuline	Betulinol	Trochol	C30H50O2	FVWJYYTZTCVBKE-ROUWMTJPSA-N	442.71680	(3beta)-lup-20(29)-ene-3,28-diol				wikipedia	Betulin;	;kegg	C08618;	;hmdb	HMDB36838;	;formula	C30H50O2;	;cas	473-98-3;	;pmid	19537177	23017394	21598174	22978210	23203108	19821831	21647548	21537960	10075776	22978211	22864237	23267736	23158079	21643657	19222115;	;knapsack	C00003740;	;reaxys	2064515
chebi:77846				dehydroglycine zwitterion		73.05070	iminioacetate	C2H3NO2	[O-]C(=O)C=[NH2+]	InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5)	TVMUHOAONWHJBV-UHFFFAOYSA-N	2-iminoacetate				pmid	17969213;	;formula	C2H3NO2
chebi:87181				(2R)-2,6-dimethylheptanoyl-CoA		(2R)-2,6-dimethylheptanoyl-coenzyme A	CC(C)CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C30H52N7O17P3S	GPXWBKWDXPBLKS-NHZRKUKBSA-N	InChI=1S/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t18-,19-,22-,23-,24+,28-/m1/s1	907.75700		chebi:85504		formula	C30H52N7O17P3S
chebi:74171				N-pentadecanoyl-15-methylhexadecasphinganine		N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]pentadecanamide	C32H65NO3	InChI=1S/C32H65NO3/c1-4-5-6-7-8-9-10-11-15-18-21-24-27-32(36)33-30(28-34)31(35)26-23-20-17-14-12-13-16-19-22-25-29(2)3/h29-31,34-35H,4-28H2,1-3H3,(H,33,36)/t30-,31+/m0/s1	HGRVLNKDWNCPHC-IOWSJCHKSA-N	511.86340	CCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C		chebi:70845		formula	C32H65NO3
chebi:67193				4-methylheptane		C8H18	4-methylheptane	CCCC(C)CCC	InChI=1S/C8H18/c1-4-6-8(3)7-5-2/h8H,4-7H2,1-3H3	CHBAWFGIXDBEBT-UHFFFAOYSA-N	114.22850		chebi:18310		agr	IND44083881;	;formula	C8H18;	;lipid_maps_instance	LMFA11000608;	;cas	589-53-7;	;pmid	15527361;	;reaxys	1696874
chebi:86990				N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine		C17H18F3NO	309.32610	CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1	RTHCYVBBDHJXIQ-UHFFFAOYSA-N	InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3	N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine		chebi:35618		lincs	LSM-1449;	;formula	C17H18F3NO
chebi:109387				1-[[amino(2-pyridinyl)methylidene]amino]-3-phenylurea		255.276	QKWPOOOLYRSMDG-UHFFFAOYSA-N	InChI=1S/C13H13N5O/c14-12(11-8-4-5-9-15-11)17-18-13(19)16-10-6-2-1-3-7-10/h1-9H,(H2,14,17)(H2,16,18,19)	C1=CC=C(C=C1)NC(=O)NN=C(C2=CC=CC=N2)N	C13H13N5O				lincs	LSM-20785;	;formula	C13H13N5O
chebi:116596				2-[(6-methyl-5-oxo-2H-1,2,4-triazin-3-yl)hydrazinylidene]propanoic acid		C7H9N5O3	NZSYRPJMGWWXKA-UHFFFAOYSA-N	211.178	InChI=1S/C7H9N5O3/c1-3-5(13)8-7(11-9-3)12-10-4(2)6(14)15/h1-2H3,(H,14,15)(H2,8,11,12,13)	CC1=NNC(=NC1=O)NN=C(C)C(=O)O				lincs	LSM-28051;	;formula	C7H9N5O3
chebi:53654				O-formylcefamandole		C19H18N6O6S2	RRJHESVQVSRQEX-SUYBPPKGSA-N	490.51300	(6R,7R)-7-{[(2R)-2-(formyloxy)-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	[H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(O)=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1	InChI=1S/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/t12-,14-,17-/m1/s1	6beta-[(2R)-2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylic acid		chebi:23066	chebi:52343		beilstein	5406414;	;cas	57268-80-1;	;formula	C19H18N6O6S2
chebi:99383				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		YSCGDHRCRJHNHR-OVLVRJBISA-N	C19H26N2O6S	410.486	InChI=1S/C19H26N2O6S/c1-28(24,25)21-12-4-5-16-14(6-12)15-7-13(26-17(10-22)19(15)27-16)8-18(23)20-9-11-2-3-11/h4-6,11,13,15,17,19,21-22H,2-3,7-10H2,1H3,(H,20,23)/t13-,15-,17+,19+/m1/s1	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4CC4		chebi:35358		lincs	LSM-10762;	;formula	C19H26N2O6S
chebi:114740				1-[[4-(dimethylamino)phenyl]methylideneamino]-3-(2-furanylmethyl)thiourea		CN(C)C1=CC=C(C=C1)C=NNC(=S)NCC2=CC=CO2	C15H18N4OS	302.396	InChI=1S/C15H18N4OS/c1-19(2)13-7-5-12(6-8-13)10-17-18-15(21)16-11-14-4-3-9-20-14/h3-10H,11H2,1-2H3,(H2,16,18,21)	SEUJBLRENXKWQS-UHFFFAOYSA-N		chebi:23665		lincs	LSM-26202;	;formula	C15H18N4OS
chebi:124712				1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		InChI=1S/C31H39N5O7/c1-18-13-36(19(2)16-37)29(38)12-23-11-24(32-31(39)33-30-20(3)34-43-21(30)4)7-9-25(23)42-28(18)15-35(5)14-22-6-8-26-27(10-22)41-17-40-26/h6-11,18-19,28,37H,12-17H2,1-5H3,(H2,32,33,39)/t18-,19-,28+/m0/s1	C31H39N5O7	593.672	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	RHYKARALQRKCRK-RXEHIIAQSA-N				lincs	LSM-36154;	;formula	C31H39N5O7
chebi:86951				syringylresinol diacetate		COc1cc(cc(OC)c1OC(C)=O)C1OCC2C1COC2c1cc(OC)c(OC(C)=O)c(OC)c1	InChI=1S/C26H30O10/c1-13(27)35-25-19(29-3)7-15(8-20(25)30-4)23-17-11-34-24(18(17)12-33-23)16-9-21(31-5)26(36-14(2)28)22(10-16)32-6/h7-10,17-18,23-24H,11-12H2,1-6H3	FEDJEJQAGQWOHV-UHFFFAOYSA-N	C26H30O10	502.51040	(tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis(2,6-dimethoxy-4,1-phenylene) diacetate		chebi:51681	chebi:47622	chebi:49211		reaxys	376010;	;formula	C26H30O10
chebi:8492				propiomazine hydrochloride		Largon	UGVNGSMLNPWNNA-UHFFFAOYSA-N	1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}propan-1-one hydrochloride	1-(10-(2-(Dimethylamino)propyl)phenothiazin-2-yl)-1-propanone monohydrochloride	[H+].[Cl-].CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1	InChI=1S/C20H24N2OS.ClH/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20;/h6-12,14H,5,13H2,1-4H3;1H	376.94408	C20H24N2OS.HCl	Propiomazine hydrochloride				cas	1240-15-9;	;beilstein	3783816;	;kegg	C07384;	;formula	C20H24N2OS.HCl;	;drugbank	DB00777
chebi:111719				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	ICTRKSOOJQUIHO-UXWDXCIHSA-N	544.727	InChI=1S/C30H48N4O5/c1-22-18-34(23(2)21-35)30(37)26-17-25(31-29(36)11-12-33-13-15-38-16-14-33)9-10-27(26)39-28(22)20-32(3)19-24-7-5-4-6-8-24/h9-10,17,22-24,28,35H,4-8,11-16,18-21H2,1-3H3,(H,31,36)/t22-,23-,28+/m0/s1	C30H48N4O5				lincs	LSM-23133;	;formula	C30H48N4O5
chebi:36004				tetradecenoic acid		tetradecenoic acids	Tetradecensaeure	14:1	acide tetradecenoique	C14H26O2	C14:1	tetradecenoic acid	Tetradecensaeuren	acides tetradecenoiques		chebi:15904	chebi:25413	chebi:59202		pmid	4955727	7650027;	;formula	C14H26O2
chebi:122208				N-[(4-tert-butylcyclohexylidene)amino]-3-chloro-5-(trifluoromethyl)-2-pyridinamine		347.807	C16H21ClF3N3	InChI=1S/C16H21ClF3N3/c1-15(2,3)10-4-6-12(7-5-10)22-23-14-13(17)8-11(9-21-14)16(18,19)20/h8-10H,4-7H2,1-3H3,(H,21,23)/b22-12-	CC(C)(C)C1CC/C(=N\\NC2=C(C=C(C=N2)C(F)(F)F)Cl)/CC1	VIZPMAQETIKTJR-UUYOSTAYSA-N				lincs	LSM-33651;	;formula	C16H21ClF3N3
chebi:102497				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		IELDZLYSVNRCSJ-HHRWBCNNSA-N	C22H24F2N2O6S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=C(C=CC(=C4)F)F	482.499	InChI=1S/C22H24F2N2O6S/c1-33(29,30)26-14-3-5-19-16(7-14)17-8-15(31-20(11-27)22(17)32-19)9-21(28)25-10-12-6-13(23)2-4-18(12)24/h2-7,15,17,20,22,26-27H,8-11H2,1H3,(H,25,28)/t15-,17-,20-,22+/m1/s1		chebi:35358		lincs	LSM-13846;	;formula	C22H24F2N2O6S
chebi:93637				6-(3,5-dimethyl-4-isoxazolyl)-1H-quinazolin-4-one		InChI=1S/C13H11N3O2/c1-7-12(8(2)18-16-7)9-3-4-11-10(5-9)13(17)15-6-14-11/h3-6H,1-2H3,(H,14,15,17)	241.246	CC1=C(C(=NO1)C)C2=CC3=C(C=C2)NC=NC3=O	C13H11N3O2	ANSYSZBOLPCYII-UHFFFAOYSA-N				lincs	LSM-4103;	;formula	C13H11N3O2
chebi:122904				N-[(1R,3S,4aR,9aS)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC(=CC=C6)F	C29H27FN2O7	InChI=1S/C29H27FN2O7/c30-18-3-1-2-16(8-18)13-31-27(34)12-20-11-22-21-10-19(5-7-23(21)39-28(22)26(14-33)38-20)32-29(35)17-4-6-24-25(9-17)37-15-36-24/h1-10,20,22,26,28,33H,11-15H2,(H,31,34)(H,32,35)/t20-,22+,26+,28-/m0/s1	HIMABYNGDRMZAM-PJDAHJOFSA-N	534.533				lincs	LSM-34347;	;formula	C29H27FN2O7
chebi:80635				4-Hydroxyvalproic acid		4-OH-VPA	2-n-Propyl-4-hydroxypentanoic acid	OASKNPCLIHUTTL-UHFFFAOYSA-N	160.21080	CCCC(CC(C)O)C(O)=O	C8H16O3	InChI=1S/C8H16O3/c1-3-4-7(8(10)11)5-6(2)9/h6-7,9H,3-5H2,1-2H3,(H,10,11)		chebi:24654		cas	60113-82-8;	;kegg	C16649;	;formula	C8H16O3
chebi:920				2,4-dinitrotoluene		2,4-dinitrotoluene	Cc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O	RMBFBMJGBANMMK-UHFFFAOYSA-N	InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3	2,4-dinitrotoluol	C7H6N2O4	2,4-dinitromethylbenzene	DNT	182.13350	2,4-dinitro-1-methylbenzene	2,4-Dinitrotoluene	1-methyl-2,4-dinitrobenzene	2,4-DNT				wikipedia	2\,4-Dinitrotoluene;	;kegg	C11006;	;formula	C7H6N2O4;	;cas	121-14-2;	;reaxys	1912834;	;pmid	24467368	24893713
chebi:78076				docosenoate		337.5597	Docosenoate	[O-]C([*])=O	C22H41O2		chebi:2580	chebi:82680	chebi:57560		formula	C22H41O2
chebi:32440				alaninium		alanine cation	C3H8NO2	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1	CC([NH3+])C(O)=O	alaninium	90.10116	QNAYBMKLOCPYGJ-UHFFFAOYSA-O	1-carboxyethanaminium				gmelin	362663;	;formula	C3H8NO2
chebi:6506				Littorine		FNRXUEYLFZLOEZ-LGGPCSOHSA-N	Littorine	CN1C2CCC1C[C@H](C2)OC(=O)[C@H](O)Cc1ccccc1	289.370	C17H23NO3	InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m1/s1				cas	21956-47-8;	;kegg	C10860;	;knapsack	C00002295;	;formula	C17H23NO3
chebi:73271				archaeosine		2-amino-4-oxo-7-(beta-D-ribofuranosyl)-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide	7-formamidino-7-deazaguanosine	324.29260	NC(=N)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	C12H16N6O5	PEMQXWCOMFJRLS-RPKMEZRRSA-N	InChI=1S/C12H16N6O5/c13-8(14)3-1-18(9-5(3)10(22)17-12(15)16-9)11-7(21)6(20)4(2-19)23-11/h1,4,6-7,11,19-21H,2H2,(H3,13,14)(H3,15,16,17,22)/t4-,6-,7-,11-/m1/s1	G*		chebi:50660		metacyc	CPD-13057;	;cas	148608-52-0;	;reaxys	18583543;	;formula	C12H16N6O5;	;pmid	22032275	23201278	21999246	18004462	9242689
chebi:120912				1-[[[2-(difluoromethoxy)phenyl]-oxomethyl]amino]-3-(4-fluorophenyl)thiourea		355.337	C1=CC=C(C(=C1)C(=O)NNC(=S)NC2=CC=C(C=C2)F)OC(F)F	QOICAJGOTUWNFD-UHFFFAOYSA-N	InChI=1S/C15H12F3N3O2S/c16-9-5-7-10(8-6-9)19-15(24)21-20-13(22)11-3-1-2-4-12(11)23-14(17)18/h1-8,14H,(H,20,22)(H2,19,21,24)	C15H12F3N3O2S		chebi:22723		lincs	LSM-32355;	;formula	C15H12F3N3O2S
chebi:96463				LSM-7842		InChI=1S/C24H35N3O5/c1-5-6-18-11-20-22(25-12-18)32-21(16(2)13-27(24(20)30)17(3)15-28)14-26(4)23(29)19-7-9-31-10-8-19/h5-6,11-12,16-17,19,21,28H,7-10,13-15H2,1-4H3/t16-,17+,21-/m1/s1	C24H35N3O5	445.553	WESXQGCLCDUYEJ-LLGFUMIMSA-N	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3CCOCC3)C)[C@@H](C)CO		chebi:35618		lincs	LSM-7842;	;formula	C24H35N3O5
chebi:79087				isoginkgetin		566.51110	COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3OC)-c3cc(=O)c4c(O)cc(O)cc4o3)c2o1	C32H22O10	4',4'''-dimethylamentoflavone	8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one	HUOOMAOYXQFIDQ-UHFFFAOYSA-N	InChI=1S/C32H22O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-14,33-36H,1-2H3	iso-ginkgetin		chebi:35618		lincs	LSM-25622;	;hmdb	HMDB33937;	;formula	C32H22O10;	;cas	548-19-6;	;pmid	23624148	24628445	17121913	23627438	22500807	18826947	17761896;	;reaxys	381336
chebi:63253				3-oxo-5,6-dehydrosuberyl-CoA		[H]C(CC(O)=O)=C([H])CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-oxo-5,6-dehydro-7-carboxyheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	935.68100	IFFFDKYRRUVOFP-NOQDIWQESA-N	C29H44N7O20P3S	InChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/t17-,22-,23-,24+,28-/m1/s1		chebi:17984		metacyc	CPD0-2364;	;formula	C29H44N7O20P3S;	;pmid	21296885	20660314
chebi:125930				(3-fluorophenyl)-[(8R,9R,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		InChI=1S/C29H33FN2O3/c30-24-7-5-6-23(18-24)28(34)31-16-3-4-17-32-25(19-31)27(26(32)20-33)22-10-8-21(9-11-22)12-15-29(35)13-1-2-14-29/h5-11,18,25-27,33,35H,1-4,13-14,16-17,19-20H2/t25-,26-,27+/m0/s1	C29H33FN2O3	C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)C5=CC(=CC=C5)F)O	476.583	OEVUOILLXMHDGY-GMQQYTKMSA-N				lincs	LSM-37497;	;formula	C29H33FN2O3
chebi:91291				bacteriochlorophyllide g		CHICHWZMHHMIBG-PNUDONMPSA-L	C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)/C(/[C@H]4C)=C\\C)C(=C2C)C=C	{3-[(3S,4S,13R,14Z,21R)-9-ethenyl-14-ethylidene-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-13,14-dihydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium	C35H34MgN4O5	614.975	InChI=1S/C35H36N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,16-17,21,31H,1,10-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b20-9-;/t16-,17+,21+,31-;/m1./s1		chebi:36244	chebi:25248		pmid	23386973;	;formula	C35H34MgN4O5
chebi:102735				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(1-cyclopentenyl)phenyl]-N-ethyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		481.652	InChI=1S/C27H35N3O3S/c1-5-28-26(32)22-16-21-17-30(34(33)27(2,3)4)23(13-14-31)24(21)25(29-22)20-12-8-11-19(15-20)18-9-6-7-10-18/h8-9,11-12,15-16,23,31H,5-7,10,13-14,17H2,1-4H3,(H,28,32)/t23-,34-/m0/s1	CCNC(=O)C1=NC(=C2[C@@H](N(CC2=C1)[S@@](=O)C(C)(C)C)CCO)C3=CC(=CC=C3)C4=CCCC4	YCIQMCUMVSMOGA-HUBRWUETSA-N	C27H35N3O3S				lincs	LSM-14081;	;formula	C27H35N3O3S
chebi:105710				N-(5-carbamoyl-2-methoxyphenyl)-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide		NGYLWEJNCRNNIG-UHFFFAOYSA-N	C25H22N4O6S	COC1=CC(=C(C=C1)N2C(=O)C3=C(C=C(C=C3)C(=O)NC4=C(C=CC(=C4)C(=O)N)OC)NC2=S)OC	InChI=1S/C25H22N4O6S/c1-33-15-6-8-19(21(12-15)35-3)29-24(32)16-7-4-14(11-17(16)28-25(29)36)23(31)27-18-10-13(22(26)30)5-9-20(18)34-2/h4-12H,1-3H3,(H2,26,30)(H,27,31)(H,28,36)	506.532				lincs	LSM-17072;	;formula	C25H22N4O6S
chebi:55320				ethyltrimethylammonium iodide		Iodure d'ethyl-trimethyl-ammonium	ZPEBBUBSCOELHI-UHFFFAOYSA-M	215.07580	N,N,N-trimethylethanaminium iodide	Trimethylethylammonium iodide	C5H14IN	InChI=1S/C5H14N.HI/c1-5-6(2,3)4;/h5H2,1-4H3;1H/q+1;/p-1	[I-].CC[N+](C)(C)C	N,N,N-Trimethylethanaminium iodide				cas	51-93-4;	;beilstein	3911187;	;pmid	6196640	6075488;	;formula	C5H14IN;	;reaxys	3911187
chebi:64865				1-acyl-2-dodecanoyl-sn-glycero-3-phosphate(2-)		1-acyl-2-lauroyl-sn-glycero-3-phosphate(2-)	[H][C@@](COC([*])=O)(COP([O-])([O-])=O)OC(=O)CCCCCCCCCCC	C16H28O8PR	1-acyl-2-dodecanoyl-sn-glycero-3-phosphate	1-acyl-2-lauroyl-sn-glycero-3-phosphate		chebi:58608		formula	C16H28O8PR
chebi:92212				2-cyano-3-(3,4-dihydroxyphenyl)-N-(phenylmethyl)-2-propenamide		TUCIOBMMDDOEMM-UHFFFAOYSA-N	294.305	C17H14N2O3	C1=CC=C(C=C1)CNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N	InChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)		chebi:24689		lincs	LSM-2255;	;formula	C17H14N2O3
chebi:87537				isoamyl isobutyrate		isoamyl 2-methylpropanoate	isopentyl 2-methylpropanoate	C9H18O2	VFTGLSWXJMRZNB-UHFFFAOYSA-N	158.23800	CC(C)CCOC(=O)C(C)C	3-methylbutyl 2-methylpropanoate	isopentyl isobutyrate	InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3		chebi:35748		cas	2050-01-3;	;hmdb	HMDB36234;	;reaxys	1752226;	;formula	C9H18O2;	;pmid	17633428
chebi:85458				O-hydroxyhexadecadienoyl-L-carnitine		O-hydroxyhexadecadienoyl-(R)-carnitines	C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O	O-hydroxyhexadecadienoyl-(R)-carnitine	411.57534	C23H41NO5	O-hydroxyhexadecadienoyl-L-carnitines		chebi:75659		formula	C23H41NO5
chebi:71746				phosphatidylethanolamine 40:6 zwitterion		phosphatidylethanolamine(40:6)	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	792.0765	PE 40:6	PE(40:6)	C45H78NO8P		chebi:64612		formula	C45H78NO8P
chebi:31797				gadopentetate dimeglumine		gadolinium (bis{2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}amino)acetate--1-deoxy-1-(methylamino)-D-glucitol (1:2)	gadopentetate dimeglumine	meglumine gadopentetate	C28H54GdN5O20	gadopentetic acid dimeglumine salt	C14H20N3O10.2C7H17NO5.Gd	LGMLJQFQKXPRGA-VPVMAENOSA-K	Magnevist	938.00006	InChI=1S/C14H23N3O10.2C7H17NO5.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1	dimeglumine-gadolinium-dtpa	diethylenetriaminepentaacetic acid dimeglumine salt gadolinium chelate	[Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O				cas	86050-77-3;	;drugbank	DB00789;	;kegg	D01707;	;gmelin	1500338;	;formula	C28H54GdN5O20	C14H20N3O10.2C7H17NO5.Gd
chebi:104910				1-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylic acid dimethyl ester		COC1=CC(=CC(=C1OC)OC)C2C(=CN(C=C2C(=O)OC)CC3=CC=C(C=C3)F)C(=O)OC	FWLARKPWDNSLGG-UHFFFAOYSA-N	C25H26FNO7	InChI=1S/C25H26FNO7/c1-30-20-10-16(11-21(31-2)23(20)32-3)22-18(24(28)33-4)13-27(14-19(22)25(29)34-5)12-15-6-8-17(26)9-7-15/h6-11,13-14,22H,12H2,1-5H3	471.476				lincs	LSM-16273;	;formula	C25H26FNO7
chebi:84700				desferrioxamine B(3-)		[acetyl(27-amino-11,22-dioxido-7,10,18,21-tetraoxo-6,11,17,22-tetraazaheptacos-1-yl)amino]oxidanide	ZTZKLNOYBOAHJQ-UHFFFAOYSA-N	CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCN	557.66180	InChI=1S/C25H45N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h2-20,26H2,1H3,(H,27,33)(H,28,34)/q-3	C25H45N6O8		chebi:24648		formula	C25H45N6O8
chebi:78056				tetracosahexaenoate		[O-]C([*])=O	C24H35O2	355.5335		chebi:76567	chebi:58950		formula	C24H35O2
chebi:118817				2-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(3-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]benzamide		425.457	InChI=1S/C22H24FN5O3/c23-18-6-2-1-5-17(18)22(30)25-19-8-7-16(31-21(19)14-29)9-11-28-13-20(26-27-28)15-4-3-10-24-12-15/h1-6,10,12-13,16,19,21,29H,7-9,11,14H2,(H,25,30)/t16-,19-,21-/m1/s1	C22H24FN5O3	USSZBVMKFITLQI-OZOXKJRCSA-N	C1C[C@H]([C@H](O[C@H]1CCN2C=C(N=N2)C3=CN=CC=C3)CO)NC(=O)C4=CC=CC=C4F				lincs	LSM-30266;	;formula	C22H24FN5O3
chebi:42692				5-\{[4-(9H-fluoren-9-yl)piperazin-1-yl]carbonyl\}-1H-indole		5-{[4-(9H-fluoren-9-yl)piperazin-1-yl]carbonyl}-1H-indole	C26H23N3O	5-{[4-(9H-FLUOREN-9-YL)PIPERAZIN-1-YL]CARBONYL}-1H-INDOLE	393.48044				pdbechem	GEQ;	;formula	C26H23N3O
chebi:130078				4-cyano-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C#N)[C@H](C)CO	InChI=1S/C31H29F3N4O5S/c1-20-17-38(21(2)19-39)30(40)27-14-24(5-4-22-6-10-25(11-7-22)31(32,33)34)16-36-29(27)43-28(20)18-37(3)44(41,42)26-12-8-23(15-35)9-13-26/h6-14,16,20-21,28,39H,17-19H2,1-3H3/t20-,21+,28-/m0/s1	626.648	C31H29F3N4O5S	GZRZRSMRWITTTG-GTNJKRJXSA-N		chebi:35358		lincs	LSM-41628;	;formula	C31H29F3N4O5S
chebi:50003				amineptine hydrochloride		N-(6-carboxyhexyl)-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-aminium chloride	Survector	InChI=1S/C22H27NO2.ClH/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22;/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25);1H	7-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylamino)heptanoic acid hydrochloride	373.91596	Maneon	C22H28ClNO2	[Cl-].OC(=O)CCCCCC[NH2+]C1c2ccccc2CCc2ccccc12	VDPUXONTAVMIKZ-UHFFFAOYSA-N				cas	30272-08-3;	;beilstein	5682493;	;formula	C22H28ClNO2
chebi:124623				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C28H35Cl2N5O5S/c1-18-12-35(19(2)16-36)28(37)11-21-10-22(32-41(38,39)27-15-34(4)17-31-27)6-8-25(21)40-26(18)14-33(3)13-20-5-7-23(29)24(30)9-20/h5-10,15,17-19,26,32,36H,11-14,16H2,1-4H3/t18-,19-,26+/m0/s1	C28H35Cl2N5O5S	VWQPHETXZDMYNJ-LZJCXSABSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	624.581		chebi:35358		lincs	LSM-36065;	;formula	C28H35Cl2N5O5S
chebi:29434				carbide(4-)		InChI=1S/C/q-4	C	carbide(4-)	[C-4]	MDUNCNLRRKCJGZ-UHFFFAOYSA-N	12.01070	C(4-)	methanetetraide		chebi:33419		formula	C
chebi:113912				LSM-25344		C30H40N4O4	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)NC3CCCCC3)C=CC4=CC=CC=C4)[C@H](C)CO	InChI=1S/C30H40N4O4/c1-21-18-34(22(2)20-35)29(36)26-16-24(15-14-23-10-6-4-7-11-23)17-31-28(26)38-27(21)19-33(3)30(37)32-25-12-8-5-9-13-25/h4,6-7,10-11,14-17,21-22,25,27,35H,5,8-9,12-13,18-20H2,1-3H3,(H,32,37)/t21-,22-,27+/m1/s1	HITOKJYCRKZWGL-LOYIFYEOSA-N	520.664				lincs	LSM-25344;	;formula	C30H40N4O4
chebi:3947				cucurbitacin I		(4R,9beta,16alpha,23E)-2,16,20,25-tetrahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5,23-triene-1,11,22-trione	NISPVUDLMHQFRQ-MKIKIEMVSA-N	CC(C)(O)\\C=C\\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	514.65030	InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1	C30H42O7				kegg	C08800;	;formula	C30H42O7;	;cas	2222-07-3;	;reaxys	3229948;	;knapsack	C00003689;	;pmid	22328572	23478800	19843642	21062915
chebi:74403				N-(3-aminopropyl)-N-hydroxyacetamide		InChI=1S/C5H12N2O2/c1-5(8)7(9)4-2-3-6/h9H,2-4,6H2,1H3	C5H12N2O2	N-(3-aminopropyl)-N-hydroxyacetamide	132.16100	CC(=O)N(O)CCCN	GESGFMPICZBILN-UHFFFAOYSA-N		chebi:22177		formula	C5H12N2O2
chebi:59411				(5alpha,22S,24R)-22-hydroxyergostan-3-one		22alpha-Hydroxy-5alpha-campestan-3-one	(22S)-22-hydroxy-5alpha-campestan-3-one	[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2	416.67950	(5alpha,22S,24R)-22-hydroxyergostan-3-one	(22S,24R)-22-Hydroxy-5alpha-ergostan-3-one	22S-hydroxy-5alpha-campestan-3-one	XGIZPVUTLMXXTK-VNSZYHACSA-N	(22S,24R)-22-hydroxy-5alpha-ergostan-3-one	C28H48O2	InChI=1S/C28H48O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-20,22-26,30H,7-16H2,1-6H3/t18-,19+,20+,22+,23-,24+,25+,26+,27+,28-/m1/s1		chebi:47788		kegg	C15797;	;formula	C28H48O2;	;lipid_maps_instance	LMST01031117;	;beilstein	8005941;	;reaxys	8005941;	;metacyc	CPD-3946;	;knapsack	C00007520;	;pmid	17138693
chebi:34320				3,3'-Dimethylbenzidine		InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3	212.291	NUIURNJTPRWVAP-UHFFFAOYSA-N	C14H16N2	3,3'-Dimethylbenzidine	3,3'-Dimethyl-4,4'-diaminobiphenyl	Cc1cc(ccc1N)-c1ccc(N)c(C)c1	o-Tolidine				cas	119-93-7;	;kegg	C14443;	;formula	C14H16N2
chebi:7000				Morindone		Morindone	270.237	InChI=1S/C15H10O5/c1-6-2-3-7-10(12(6)17)13(18)8-4-5-9(16)15(20)11(8)14(7)19/h2-5,16-17,20H,1H3	1,2,5-Trihydroxy-6-methyl-9,10-anthracenedione	Cc1ccc2C(=O)c3c(O)c(O)ccc3C(=O)c2c1O	BATFHSIVMJJJAF-UHFFFAOYSA-N	C15H10O5		chebi:37488		cas	478-29-5;	;kegg	C10376;	;knapsack	C00002844;	;formula	C15H10O5
chebi:70833				beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc6S		IWJIAZRPNKSBNE-QGTNPELVSA-N	InChI=1S/C20H35NO18S/c1-5-10(24)12(26)14(28)19(35-5)39-17-9(21-6(2)23)18(30)36-8(4-34-40(31,32)33)16(17)38-20-15(29)13(27)11(25)7(3-22)37-20/h5,7-20,22,24-30H,3-4H2,1-2H3,(H,21,23)(H,31,32,33)/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18?,19-,20-/m0/s1	alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranose	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranose	609.55300	C20H35NO18S	beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc6S	alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-6-O-sulfo-D-glucosamine	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	Galbeta1-4[Fucalpha1-3][6OSO3]GlcNAc		chebi:37909		pmid	19443021;	;formula	C20H35NO18S
chebi:85451				O-tetradecadienoyl-L-carnitine		C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O	C21H37NO4	O-tetradecadienoyl-L-carnitines	367.52278	O-tetradecadienoyl-(R)-carnitines	O-tetradecadienoyl-(R)-carnitine		chebi:86069	chebi:75659		formula	C21H37NO4
chebi:111962				N-[(5S,6R,9R)-8-[(4-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		InChI=1S/C30H40FN3O5/c1-20-16-34(17-22-5-7-24(31)8-6-22)21(2)19-39-27-15-25(32-29(35)23-11-13-38-14-12-23)9-10-26(27)30(36)33(3)18-28(20)37-4/h5-10,15,20-21,23,28H,11-14,16-19H2,1-4H3,(H,32,35)/t20-,21-,28-/m1/s1	C30H40FN3O5	541.655	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=C(C=C4)F	FAQVKCFIOGZCCT-UMQWNRPGSA-N		chebi:24995		lincs	LSM-23375;	;formula	C30H40FN3O5
chebi:101966				LSM-13327		CCC(=O)N1[C@@H]2CN3C(=CC=C(C3=O)C4=CC=NC=C4)[C@H]1[C@H]([C@@H]2CO)C(=O)NC5CC6=CC=CC=C6C5	498.574	InChI=1S/C29H30N4O4/c1-2-25(35)33-24-15-32-23(8-7-21(29(32)37)17-9-11-30-12-10-17)27(33)26(22(24)16-34)28(36)31-20-13-18-5-3-4-6-19(18)14-20/h3-12,20,22,24,26-27,34H,2,13-16H2,1H3,(H,31,36)/t22-,24-,26+,27+/m1/s1	SUYOEXJQLWDMBI-CIOIWQPASA-N	C29H30N4O4				lincs	LSM-13327;	;formula	C29H30N4O4
chebi:89747				3-Hydroxy-5, 8-tetradecadiencarnitine		YLCGQCCCWXNFOA-YAAUQWKMSA-N	3-Hydroxy-5E,8E-tetradecadiencarnitine	C21H37NO5	383.523	[C@H](CCC([O-])=O)([N+](C)(C)C)OC(CC(C/C=C/C=C/CCCCCC)O)=O	InChI=1S/C21H37NO5/c1-5-6-7-8-9-10-11-12-13-14-18(23)17-21(26)27-19(22(2,3)4)15-16-20(24)25/h10-13,18-19,23H,5-9,14-17H2,1-4H3/b11-10+,13-12+/t18?,19-/m0/s1	(4S)-4-{[(5E,7E)-3-hydroxytetradeca-5,7-dienoyl]oxy}-4-(trimethylazaniumyl)butanoate		chebi:61355		hmdb	HMDB13332;	;pmid	24023812;	;formula	C21H37NO5
chebi:4194				D-hexose		D-Hexose	D-hexopyranose	D-hexoses	D-hexose	C6H12O6				kegg	C00738;	;formula	C6H12O6
chebi:70561				(4S,5S,10R,20S)-12,18-dihydroxyabieta-8,11,13-trien-20-aldehyde 18,20-hemiacetal		InChI=1S/C20H28O3/c1-12(2)14-9-13-5-6-17-19(3)7-4-8-20(17,18(22)23-11-19)15(13)10-16(14)21/h9-10,12,17-18,21-22H,4-8,11H2,1-3H3/t17-,18-,19+,20-/m0/s1	C20H28O3	(20S)-19,20-epoxyabieta-8,11,13-triene-12,20-diol	CC(C)c1cc2CC[C@H]3[C@]4(C)CCC[C@]3([C@@H](O)OC4)c2cc1O	316.43450	QVGFDWPRYXYPGU-HAGHYFMRSA-N		chebi:37407		reaxys	21097471;	;formula	C20H28O3;	;pmid	20961093
chebi:27645		chebi:10503		dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose		C16H24N2O14P2	C[C@@H]1CC(=O)[C@@H](O)[C@H](O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	dTDP-3-oxo-4,6-dideoxy-alpha-D-glucose	dTDP-3-keto-4,6-dideoxy-alpha-D-glucose	RZMOCWAVIGQAOB-DIRLFQLBSA-N	InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13-,15-/m1/s1	[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl (2R,3S,6R)-3-hydroxy-6-methyl-4-oxotetrahydro-2H-pyran-2-yl dihydrogen diphosphate	530.31436				kegg	C11909;	;reaxys	20216654;	;formula	C16H24N2O14P2
chebi:77918				mutalomycin		(5S)-1-C-[(1S)-1-carboxyethyl]-2,4-dideoxy-5-{(1S)-1-[(2S,5R,7S,8R,9S)-9-hydroxy-2-{(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyltetrahydro-2H-pyran-2-yl]-2,3'-dimethyloctahydro-2,2'-bifuran-5-yl}-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl]ethyl}-2,4-dimethyl-3-O-methyl-beta-L-arabinopyranose	C41H70O12	InChI=1S/C41H70O12/c1-20-17-22(3)39(11,45)50-31(20)29-18-21(2)35(48-29)38(10)14-13-30(49-38)37(9)15-16-40(53-37)19-28(42)23(4)32(51-40)24(5)33-25(6)34(47-12)26(7)41(46,52-33)27(8)36(43)44/h20-35,42,45-46H,13-19H2,1-12H3,(H,43,44)/t20-,21-,22+,23+,24+,25-,26+,27+,28-,29+,30+,31-,32-,33+,34-,35+,37-,38-,39-,40+,41+/m0/s1	CO[C@H]1[C@@H](C)[C@H](O[C@@](O)([C@H](C)C(O)=O)[C@@H]1C)[C@H](C)[C@H]1O[C@@]2(CC[C@](C)(O2)[C@H]2CC[C@](C)(O2)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@](C)(O)[C@H](C)C[C@@H]2C)C[C@H](O)[C@H]1C	754.98730	antibiotic S 11743A	WWEDNBWYGGJQOV-RIWLGXEFSA-N		chebi:59780	chebi:35969		cas	62618-08-0;	;patent	US4933364;	;reaxys	1614502;	;formula	C41H70O12;	;pmid	591458	7440419	528398
chebi:130741				LSM-42290		InChI=1S/C23H31N3O5/c1-25-13-11-17-9-10-19(29-3)20(31-17)15-30-22-16(14-24)6-4-7-18(22)23(28)26(2)12-5-8-21(25)27/h4,6-7,17,19-20H,5,8-13,15H2,1-3H3/t17-,19-,20-/m0/s1	CN1CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC	C23H31N3O5	429.510	KLTTUROVXNDFDZ-IHPCNDPISA-N		chebi:24995		lincs	LSM-42290;	;formula	C23H31N3O5
chebi:18207		chebi:7111	chebi:12451	chebi:21503		N-acetyl-D-galactosamine 6-phosphate		301.18774	BRGMHAYQAZFZDJ-KEWYIRBNSA-N	2-acetamido-2-deoxy-6-O-phosphono-D-galactose	C8H16NO9P	InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6+,7-,8?/m1/s1	CC(=O)N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O	N-Acetyl-D-galactosamine 6-phosphate				kegg	C06376;	;metacyc	N-ACETYL-D-GALACTOSAMINE-6-PHOSPHATE;	;formula	C8H16NO9P
chebi:35621				alpha-aminobutyric acid		homoalanine	butyrine	alpha-amino-n-butyric acid	C4H9NO2	2-amino-n-butyric acid	Abu	103.11980	CCC(N)C(O)=O	alpha-aminobutyric acid	InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)	2-aminobutanoic acid	2-aminobutyric acid	AABA	QWCKQJZIFLGMSD-UHFFFAOYSA-N		chebi:83925	chebi:25384		wikipedia	Alpha-Aminobutyric_acid;	;beilstein	635889;	;formula	C4H9NO2;	;gmelin	217679;	;cas	2835-81-6;	;drugbank	DB04454;	;reaxys	635889;	;pmid	22770225	22264337	11958629	15246869	20551690	22061039;	;metacyc	CPD-3686
chebi:99476				LSM-10855		468.546	C25H32N4O5	InChI=1S/C25H32N4O5/c1-4-12-27-25(33)29-19-13-28-18(22(29)21(17(19)14-30)23(31)26-5-2)11-10-16(24(28)32)15-8-6-7-9-20(15)34-3/h6-11,17,19,21-22,30H,4-5,12-14H2,1-3H3,(H,26,31)(H,27,33)/t17-,19-,21+,22+/m0/s1	RDJLSMVLUOAMPE-HVJHZFLKSA-N	CCCNC(=O)N1[C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4OC)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCC				lincs	LSM-10855;	;formula	C25H32N4O5
chebi:119851				4-[[oxo-[2-(2-pyridinyl)-4-quinolinyl]methyl]amino]benzoic acid methyl ester		COC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CC=N4	InChI=1S/C23H17N3O3/c1-29-23(28)15-9-11-16(12-10-15)25-22(27)18-14-21(20-8-4-5-13-24-20)26-19-7-3-2-6-17(18)19/h2-14H,1H3,(H,25,27)	VFQDDYXCRYCRRK-UHFFFAOYSA-N	383.400	C23H17N3O3				lincs	LSM-31295;	;formula	C23H17N3O3
chebi:92814				LSM-3027		COC1=CC=C(C=C1)CCCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5	C20H19N7O2	AEULVFLPCJOBCE-UHFFFAOYSA-N	389.411	InChI=1S/C20H19N7O2/c1-28-14-8-6-13(7-9-14)4-2-10-26-18-15(12-22-26)19-23-17(16-5-3-11-29-16)25-27(19)20(21)24-18/h3,5-9,11-12H,2,4,10H2,1H3,(H2,21,24)				lincs	LSM-3027;	;formula	C20H19N7O2
chebi:21674				N-aminoacyl-amino acid		N-aminoacyl-amino acids		chebi:51569		formula	
chebi:48270				(-)-trans-clavicipitic acid		C16H18N2O2	CC(C)=C[C@H]1N[C@@H](Cc2c[nH]c3cccc1c23)C(O)=O	(4S,6R)-clavicipitic acid	270.32640	VZMAHZAQMKNJIG-KGLIPLIRSA-N	(4S,6R)-6-(2-methylprop-1-en-1-yl)-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-4-carboxylic acid	InChI=1S/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20)/t13-,14+/m1/s1		chebi:23325		beilstein	4706035;	;formula	C16H18N2O2
chebi:72750				neosartoricin		(2S,3R)-3-(2,4-dioxopentyl)-3,6,8,9-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-1-oxo-1,2,3,4-tetrahydroanthracen-2-yl acetate	InChI=1S/C26H28O9/c1-12(2)5-6-17-18-8-15(29)9-20(31)21(18)23(32)22-19(17)11-26(34,10-16(30)7-13(3)27)25(24(22)33)35-14(4)28/h5,7-9,25,27,29,31-32,34H,6,10-11H2,1-4H3/b13-7-/t25-,26+/m1/s1	(2S,3R)-3,6,8,9-tetrahydroxy-3-[(2Z)-2-hydroxy-4-oxopent-2-en-1-yl]-10-(3-methylbut-2-en-1-yl)-1-oxo-1,2,3,4-tetrahydroanthracen-2-yl acetate	YDWVJROLLAILGE-VAAQKJRKSA-N	CC(=O)O[C@@H]1C(=O)c2c(O)c3c(O)cc(O)cc3c(CC=C(C)C)c2C[C@@]1(O)CC(=O)\\C=C(\\C)O	(2S,3R)-3,6,8,9-tetrahydroxy-3-[(3Z)-4-hydroxy-2-oxopent-3-en-1-yl]-10-(3-methylbut-2-en-1-yl)-1-oxo-1,2,3,4-tetrahydroanthracen-2-yl acetate	C26H28O9	484.49510		chebi:47622	chebi:3992	chebi:26878		pmid	23368997;	;formula	C26H28O9
chebi:33532				altronic acid				chebi:33752		patent	US2004131737
chebi:79408				17-Hydroxy-3-oxo-19-nor-5alpha,17alpha-pregnane-21-carboxylic acid, gamma-lactone		C21H30O3	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@H]34)[C@@H]1CC[C@@]21CCC(=O)O1	InChI=1S/C21H30O3/c1-20-9-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(20)7-10-21(20)11-8-19(23)24-21/h13,15-18H,2-12H2,1H3/t13-,15-,16+,17+,18-,20-,21+/m0/s1	JSXFOYUNEYPEME-BRLQAUDHSA-N	330.46110		chebi:26766		kegg	C14881;	;formula	C21H30O3
chebi:47065				5-\{[(4-amino-3-chloro-5-fluorophenyl)sulfonyl]amino\}-1,3,4-thiadiazole-2-sulfonamide		387.82158	5-{[(4-amino-3-chloro-5-fluorophenyl)sulfonyl]amino}-1,3,4-thiadiazole-2-sulfonamide	HOLJYLOVIHBQHO-UHFFFAOYSA-N	5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE	C8H7ClFN5O4S3	[H]N([H])c1c(F)c([H])c(c([H])c1Cl)S(=O)(=O)N([H])c1nnc(s1)S(=O)(=O)N([H])[H]	InChI=1S/C8H7ClFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)		chebi:35358		pdbechem	1CN;	;formula	C8H7ClFN5O4S3
chebi:131986				1-docosahexaenoyl-sn-glycero-3-phosphocholine		GPC(22:6)	[C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])O	lysophosphatidylcholine(22:6/0:0)	1-docosahexaenoyl-GPC	LPC(22:6/0:0)	PC(22:6/0:0)	C30H50NO7P	GPC(22:6/0:0)	567.695		chebi:64567		formula	C30H50NO7P
chebi:120742				1-cyclopentyl-1-[(4-oxo-1H-quinazolin-2-yl)methyl]-3-(phenylmethyl)urea		InChI=1S/C22H24N4O2/c27-21-18-12-6-7-13-19(18)24-20(25-21)15-26(17-10-4-5-11-17)22(28)23-14-16-8-2-1-3-9-16/h1-3,6-9,12-13,17H,4-5,10-11,14-15H2,(H,23,28)(H,24,25,27)	PWELLBWPPUWAEG-UHFFFAOYSA-N	C22H24N4O2	376.452	C1CCC(C1)N(CC2=NC(=O)C3=CC=CC=C3N2)C(=O)NCC4=CC=CC=C4				lincs	LSM-32184;	;formula	C22H24N4O2
chebi:77658				nocardicin A(2-)		498.44330	(2R)-2-azaniumyl-4-{4-[(1Z)-2-({(3S)-1-[(R)-carboxylato(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl}amino)-N-oxido-2-oxoethanimidoyl]phenoxy}butanoate	nocardicin A	C23H22N4O9	CTNZOGJNVIFEBA-UPSUJEDGSA-L	InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18-/t16-,17+,19-/m1/s1	[NH3+][C@H](CCOc1ccc(cc1)C(=N\\[O-])\\C(=O)N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O		chebi:28965		formula	C23H22N4O9
chebi:71218				pazopanib(1+)		pazopanib cation	CUIHSIWYWATEQL-UHFFFAOYSA-O	[H+].CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2ccc(C)c(c2)S(N)(=O)=O)n1	C21H24N7O2S	438.52600	InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)/p+1				formula	C21H24N7O2S
chebi:124654				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-tetrazolyl)acetamide		PROAVNUGSAEHPP-ULPIOCOXSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	InChI=1S/C33H39N7O5/c1-23-17-40(24(2)21-41)33(43)16-26-15-27(35-32(42)20-39-22-34-36-37-39)11-14-30(26)45-31(23)19-38(3)18-25-9-12-29(13-10-25)44-28-7-5-4-6-8-28/h4-15,22-24,31,41H,16-21H2,1-3H3,(H,35,42)/t23-,24+,31-/m1/s1	C33H39N7O5	613.708		chebi:35618		lincs	LSM-36096;	;formula	C33H39N7O5
chebi:67721				Officinoic acid B		InChI=1S/C22H38O4/c1-5-6-7-8-10-14-19(3)17-22(25)26-20(4)15-12-9-11-13-18(2)16-21(23)24/h13,17,20H,5-12,14-16H2,1-4H3,(H,23,24)/b18-13-,19-17-	C22H38O4	(Z)-3-methyl-9-[(Z)-3-methyldec-2-enoyl]oxydec-3-enoic acid	GUGWWNGSTOHWGD-MAFYCXDASA-N	366.53470	CCCCCCC\\C(C)=C/C(=O)OC(C)CCCC\\C=C(\\C)CC(O)=O		chebi:35748		pmid	21548580;	;formula	C22H38O4
chebi:32110				(S)-hydroprene		C17H30O2	InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+/t15-/m0/s1	266.41890	ethyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate	hydroprene (S)-form	FYQGBXGJFWXIPP-OJROSNHMSA-N	(7S)-hydroprene	ethyl (2E,4E,7S)-trimethyl-2,4-dodecadienoate	CCOC(=O)\\C=C(C)\\C=C\\C[C@@H](C)CCCC(C)C		chebi:39234		cas	65733-18-8;	;beilstein	5255711;	;kegg	D01814;	;formula	C17H30O2
chebi:108290				3-(1H-indol-3-yl)-1-phenylpyrrolidine-2,5-dione		290.317	C1C(C(=O)N(C1=O)C2=CC=CC=C2)C3=CNC4=CC=CC=C43	YSZCDIFFVAZIBE-UHFFFAOYSA-N	InChI=1S/C18H14N2O2/c21-17-10-14(15-11-19-16-9-5-4-8-13(15)16)18(22)20(17)12-6-2-1-3-7-12/h1-9,11,14,19H,10H2	C18H14N2O2				lincs	LSM-19667;	;formula	C18H14N2O2
chebi:116140				4-amino-N-(2-oxolanylmethyl)-3-prop-2-enyl-2-sulfanylidene-5-thiazolecarboxamide		LBMHYUPARPBHQJ-UHFFFAOYSA-N	InChI=1S/C12H17N3O2S2/c1-2-5-15-10(13)9(19-12(15)18)11(16)14-7-8-4-3-6-17-8/h2,8H,1,3-7,13H2,(H,14,16)	299.415	C=CCN1C(=C(SC1=S)C(=O)NCC2CCCO2)N	C12H17N3O2S2				lincs	LSM-27596;	;formula	C12H17N3O2S2
chebi:118744				N-[2-[(2R,5R,6R)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-oxanecarboxamide		CC1=C(C(=NO1)C)NC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)C3CCOCC3	FADSLUGYRKRULA-ZACQAIPSSA-N	InChI=1S/C20H32N4O6/c1-12-18(13(2)30-24-12)23-20(27)22-16-4-3-15(29-17(16)11-25)5-8-21-19(26)14-6-9-28-10-7-14/h14-17,25H,3-11H2,1-2H3,(H,21,26)(H2,22,23,27)/t15-,16-,17+/m1/s1	C20H32N4O6	424.492				lincs	LSM-30193;	;formula	C20H32N4O6
chebi:110387				2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		C24H30N4O5	InChI=1S/C24H30N4O5/c1-28(2)13-23(31)27-16-5-6-20-18(8-16)19-9-17(32-21(14-29)24(19)33-20)10-22(30)26-12-15-4-3-7-25-11-15/h3-8,11,17,19,21,24,29H,9-10,12-14H2,1-2H3,(H,26,30)(H,27,31)/t17-,19+,21+,24-/m1/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CN=CC=C4	454.520	DYFXALJZQJAGQY-OFYLTFBOSA-N		chebi:22475		lincs	LSM-21836;	;formula	C24H30N4O5
chebi:68565				tuberculostearic acid		InChI=1S/C19H38O2/c1-3-4-5-6-9-12-15-18(2)16-13-10-7-8-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)	298.50380	CCCCCCCCC(C)CCCCCCCCC(O)=O	BEOUGZFCUMNGOU-UHFFFAOYSA-N	10-methylstearic acid	C19H38O2	10-methyloctadecanoic acid		chebi:15904	chebi:62499		wikipedia	Tuberculostearic acid;	;cas	542-47-2;	;kegg	C16794;	;formula	C19H38O2
chebi:65607				5-O-methylcelebixanthone		C20H20O6	3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one	AIBPYVNEBSHOCZ-UHFFFAOYSA-N	InChI=1S/C20H20O6/c1-10(2)8-9-11-14-16(22)15-12(21)6-5-7-13(15)26-19(14)20(25-4)17(23)18(11)24-3/h5-8,21,23H,9H2,1-4H3	COc1c(O)c(OC)c2oc3cccc(O)c3c(=O)c2c1CC=C(C)C	356.36920		chebi:51149	chebi:35618		pmid	16651783;	;formula	C20H20O6;	;reaxys	10380107
chebi:67165				alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc		1933.77080	alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Man-p(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc	InChI=1S/C74H124N4O54/c1-16-35(91)44(100)50(106)68(113-16)128-59-33(77-20(5)89)66(121-28(13-85)57(59)126-70-52(108)46(102)37(93)22(7-79)116-70)131-62-48(104)39(95)24(9-81)118-73(62)112-15-30-41(97)61(54(110)72(123-30)125-56-27(12-84)120-65(32(43(56)99)76-19(4)88)124-55-26(11-83)115-64(111)31(42(55)98)75-18(3)87)130-74-63(49(105)40(96)25(10-82)119-74)132-67-34(78-21(6)90)60(129-69-51(107)45(101)36(92)17(2)114-69)58(29(14-86)122-67)127-71-53(109)47(103)38(94)23(8-80)117-71/h16-17,22-74,79-86,91-111H,7-15H2,1-6H3,(H,75,87)(H,76,88)(H,77,89)(H,78,90)/t16-,17-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52+,53+,54-,55+,56+,57+,58+,59+,60+,61-,62-,63-,64+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+/m0/s1	alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	Fucalpha1-3(Galbeta1-4)GlcNAcbeta1-2Manalpha1-3(Fucalpha1-3(Galbeta1-4)GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	NBHYRALEXIBZFJ-ZRIWBAKZSA-N	alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	C74H124N4O54				pmid	19443021;	;formula	C74H124N4O54
chebi:36330				senecionan		291.42840	(3Z,5R,6S,14aR,14bR)-3-ethylidene-5,6-dimethyl-2,3,4,5,6,7,9,11,13,14,14a,14b-dodecahydro[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine	[H]\\C(C)=C1\\CO[C@]2([H])CCN3CC=C(COC[C@@H](C)[C@H](C)C1)[C@]23[H]	InChI=1S/C18H29NO2/c1-4-15-9-13(2)14(3)10-20-12-16-5-7-19-8-6-17(18(16)19)21-11-15/h4-5,13-14,17-18H,6-12H2,1-3H3/b15-4-/t13-,14-,17-,18-/m1/s1	HJOOXTWCVPOHPT-MNHUKLIDSA-N	C18H29NO2	senecionan				formula	C18H29NO2
chebi:89254				2-Pentadecanone		CJPNOLIZCWDHJK-UHFFFAOYSA-N	InChI=1S/C15H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-14H2,1-2H3	CCCCCCCCCCCCCC(C)=O	2-Pentandecanone	pentadecan-2-one	Pentadecan-2-one	FEMA 3724	C15H30O	226.399	Methyl tridecyl ketone		chebi:17087		cas	2345-28-0;	;hmdb	HMDB31081;	;knapsack	C00036262;	;pmid	24421258;	;formula	C15H30O
chebi:81299				omega-Muricholate		InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22-,23-,24-/m1/s1	DKPMWHFRUGMUKF-NTPBNISXSA-N	C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	omega-Muricholic acid	C24H40O5	408.57140		chebi:3098		kegg	C17727;	;formula	C24H40O5
chebi:92936				2-[[4-(5-chloro-2-ethoxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol		QBTRNSWZTVNAIG-UHFFFAOYSA-N	InChI=1S/C17H23ClN6O2/c1-2-26-14-6-5-12(18)11-13(14)20-16-21-15(19-7-10-25)22-17(23-16)24-8-3-4-9-24/h5-6,11,25H,2-4,7-10H2,1H3,(H2,19,20,21,22,23)	C17H23ClN6O2	CCOC1=C(C=C(C=C1)Cl)NC2=NC(=NC(=N2)N3CCCC3)NCCO	378.857		chebi:35618		lincs	LSM-3188;	;formula	C17H23ClN6O2
chebi:82359				3-(N-Nitrosomethylamino)propionitrile		3-(Methylnitrosamino)propionitrile	113.11790	C4H7N3O	InChI=1S/C4H7N3O/c1-7(6-8)4-2-3-5/h2,4H2,1H3	HZDLDFBKYBGNHG-UHFFFAOYSA-N	CN(CCC#N)N=O				cas	60153-49-3;	;kegg	C19280;	;formula	C4H7N3O
chebi:29119				(2-trans,4-cis)-deca-2,4-dienoyl-CoA		917.75296	CCCCC\\C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	2-trans-4-cis-decadienoyl-coenzyme A	InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-8-,11-10+/t20-,24-,25-,26+,30-/m1/s1	3'-phosphoadenosine 5'-{3-[(2R)-4-({3-[(2-{[(2E,4Z)-deca-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	2-trans-4-cis-decadienoyl-CoA	(2t,4c)-deca-2,4-dienoyl-CoA	(2-trans,4-cis)-deca-2,4-dienoyl-coenzyme A	C31H50N7O17P3S	FASAKYLWSRDQOH-IMVFQKDNSA-N		chebi:61907	chebi:51006		pmid	2332510;	;formula	C31H50N7O17P3S
chebi:127981				(1S)-1'-[cyclopentyl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		InChI=1S/C27H38N4O4/c1-17(2)28-26(34)31-16-27(10-12-30(13-11-27)25(33)18-6-4-5-7-18)23-20-9-8-19(35-3)14-21(20)29-24(23)22(31)15-32/h8-9,14,17-18,22,29,32H,4-7,10-13,15-16H2,1-3H3,(H,28,34)/t22-/m1/s1	CC(C)NC(=O)N1CC2(CCN(CC2)C(=O)C3CCCC3)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC	C27H38N4O4	BDHHGJUFFFJCPO-JOCHJYFZSA-N	482.616				lincs	LSM-39537;	;formula	C27H38N4O4
chebi:117494				2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		C26H33N3O6	InChI=1S/C26H33N3O6/c1-29(2)14-25(32)28-17-6-9-22-20(10-17)21-11-19(34-23(15-30)26(21)35-22)12-24(31)27-13-16-4-7-18(33-3)8-5-16/h4-10,19,21,23,26,30H,11-15H2,1-3H3,(H,27,31)(H,28,32)/t19-,21+,23-,26-/m0/s1	UPMRBEOCYVNRMT-OXPRRSNCSA-N	483.558	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC		chebi:22475		lincs	LSM-28943;	;formula	C26H33N3O6
chebi:131728				[Glu(-Cys)]n-Gly(1-)		[Glu(-Cys)]n-Gly	0.0	(C8H12N2O4S)n.C2H4NO2				formula	(C8H12N2O4S)n.C2H4NO2
chebi:105736				N-(2-methoxyethyl)-2-[[3-[(4-methoxyphenyl)methyl]-6-(4-morpholinyl)-4-oxo-2-quinazolinyl]thio]acetamide		UWKFXMULYPFETC-UHFFFAOYSA-N	498.597	InChI=1S/C25H30N4O5S/c1-32-12-9-26-23(30)17-35-25-27-22-8-5-19(28-10-13-34-14-11-28)15-21(22)24(31)29(25)16-18-3-6-20(33-2)7-4-18/h3-8,15H,9-14,16-17H2,1-2H3,(H,26,30)	C25H30N4O5S	COCCNC(=O)CSC1=NC2=C(C=C(C=C2)N3CCOCC3)C(=O)N1CC4=CC=C(C=C4)OC				lincs	LSM-17098;	;formula	C25H30N4O5S
chebi:49257				(R)-3-hydroxy-3-methyl-2-oxopentanoate		(3R)-3-hydroxy-3-methyl-2-oxopentanoate	YJVOWRAWFXRESP-ZCFIWIBFSA-M	InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m1/s1	CC[C@@](C)(O)C(=O)C([O-])=O	(R)-3-hydroxy-3-methyl-2-oxovalerate	145.13326	(R)-3-Hydroxy-3-methyl-2-oxopentanoate	(R)-3-hydroxy-3-methyl-2-oxopentanoate	C6H9O4		chebi:53338		kegg	C14463;	;formula	C6H9O4
chebi:102146				(2S,3S,3aR,9bR)-7-(4-fluorophenyl)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-1-(1-oxopropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		OMUHXYIQFYOIMG-PZBISTMVSA-N	427.470	CCC(=O)N1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=C(C=C4)F)[C@@H]([C@H]1C(=O)N(C)C)CO	C23H26FN3O4	InChI=1S/C23H26FN3O4/c1-4-19(29)27-20-16(17(12-28)21(27)23(31)25(2)3)11-26-18(20)10-9-15(22(26)30)13-5-7-14(24)8-6-13/h5-10,16-17,20-21,28H,4,11-12H2,1-3H3/t16-,17-,20+,21-/m0/s1				lincs	LSM-13505;	;formula	C23H26FN3O4
chebi:10100				zafirlukast		Accolate	C1=CC=2N(C=C(C2C=C1NC(OC3CCCC3)=O)CC4=CC=C(C(NS(C5=CC=CC=C5C)(=O)=O)=O)C=C4OC)C	InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)	575.677	4-(5-cyclopentyloxycarbonylamino-1-methyl-1H-indol-3-ylmethyl)-3-methoxy-N-o-tolylsulfonylbenzamide	YEEZWCHGZNKEEK-UHFFFAOYSA-N	C31H33N3O6S	zafirlukast	cyclopentyl 3-[2-methoxy-4-(2-methylphenylsulfonylcarbamoyl)benzyl]-1-methyl-1H-indol-5-ylcarbamate	cyclopentyl 3-(2-methoxy-4-((o-tolylsulfonyl)carbamoyl)benzyl)-1-methylindole-5-carbamate		chebi:23003	chebi:90852		wikipedia	Zafirlukast;	;beilstein	3641829;	;lincs	LSM-5792;	;kegg	C07206	D00411;	;hmdb	HMDB14689;	;formula	C31H33N3O6S;	;cas	107753-78-6;	;drugbank	DB00549;	;pmid	22159431	25834030	24258705	19331987	25798389	22614107	11888331;	;reaxys	3641829
chebi:91678				3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane		NLPRAJRHRHZCQQ-UHFFFAOYSA-N	C1CC2C(CC1N2)C3=CN=C(C=C3)Cl	C11H13ClN2	208.688	InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2				lincs	LSM-1518;	;formula	C11H13ClN2
chebi:30280				trihydridophosphorus(.1+)		PH3+	33.99758	PH3(.+)	trihydridophosphorus(.1+)	[H][P+]([H])[H]	InChI=1S/H3P/h1H3/q+1	H3P	UTXZMINRCDLQKG-UHFFFAOYSA-N	phosphaniumyl	[PH3](.+)				cas	97419-07-3;	;gmelin	289;	;formula	H3P
chebi:123418				2-[5-[(2-methoxyphenyl)methylidene]-3-[2-(4-morpholinyl)-2-oxoethyl]-4-oxo-2-thiazolidinylidene]acetic acid ethyl ester		InChI=1S/C21H24N2O6S/c1-3-29-20(25)13-19-23(14-18(24)22-8-10-28-11-9-22)21(26)17(30-19)12-15-6-4-5-7-16(15)27-2/h4-7,12-13H,3,8-11,14H2,1-2H3	432.492	C21H24N2O6S	PQNJBECFPBDTKM-UHFFFAOYSA-N	CCOC(=O)C=C1N(C(=O)C(=CC2=CC=CC=C2OC)S1)CC(=O)N3CCOCC3		chebi:51683		lincs	LSM-34860;	;formula	C21H24N2O6S
chebi:72747				lysophosphatidylethanolamine (22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)		Lyso-PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	XEVRBOQZSXWGQO-PAUXXPOVSA-N	[H][C@@](O)(COC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC)COP(O)(=O)OCCN	PE 22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0	C27H44NO7P	LysoPE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,29H,2,5,8,11,14,17,20-25,28H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t26-/m1/s1	LPE 22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0	LPE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	525.61450		chebi:29017	chebi:72734		hmdb	HMDB11526;	;pmid	22882828;	;formula	C27H44NO7P
chebi:72332				(R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine		InChI=1S/C18H29N5O/c1-21(2)8-5-9-23-17-14-10-13(11-22(3)4)12-24-16(14)7-6-15(17)20-18(23)19/h6-7,13H,5,8-12H2,1-4H3,(H2,19,20)/t13-/m1/s1	HTUXJUVSTFSWOD-CYBMUJFWSA-N	CN(C)CCCn1c(N)nc2ccc3OC[C@@H](CN(C)C)Cc3c12	331.45580	(8R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine	(8R)-8-(dimethylaminomethyl)-1-[3-(dimethylamino)propyl]-8,9-dihydro-7H-pyrano[3,2-e]benzimidazol-2-amine	C18H29N5O				pdbechem	SS0;	;formula	C18H29N5O
chebi:92853				7,13-bis[[4-(trifluoromethylsulfonyl)phenyl]methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane		YTEAWAWQLOHQNN-UHFFFAOYSA-N	662.665	C1COCCN(CCOCCOCCN1CC2=CC=C(C=C2)S(=O)(=O)C(F)(F)F)CC3=CC=C(C=C3)S(=O)(=O)C(F)(F)F	InChI=1S/C26H32F6N2O7S2/c27-25(28,29)42(35,36)23-5-1-21(2-6-23)19-33-9-13-39-14-10-34(12-16-41-18-17-40-15-11-33)20-22-3-7-24(8-4-22)43(37,38)26(30,31)32/h1-8H,9-20H2	C26H32F6N2O7S2		chebi:35358		lincs	LSM-3081;	;formula	C26H32F6N2O7S2
chebi:92290				acetic acid [6-ethyl-2-methyl-3-(1-methyl-2-benzimidazolyl)-4-oxo-1-benzopyran-7-yl] ester		HTTVYKXJCQENKW-UHFFFAOYSA-N	376.406	CCC1=C(C=C2C(=C1)C(=O)C(=C(O2)C)C3=NC4=CC=CC=C4N3C)OC(=O)C	C22H20N2O4	InChI=1S/C22H20N2O4/c1-5-14-10-15-19(11-18(14)28-13(3)25)27-12(2)20(21(15)26)22-23-16-8-6-7-9-17(16)24(22)4/h6-11H,5H2,1-4H3				lincs	LSM-2350;	;formula	C22H20N2O4
chebi:85603				1-tuberculosinyladenosine(1+)		QPSHCYXDFVVWPO-WAHYGVONSA-O	InChI=1S/C30H45N5O4/c1-18(10-13-30(5)19(2)8-9-20-21(30)7-6-12-29(20,3)4)11-14-34-16-33-27-23(26(34)31)32-17-35(27)28-25(38)24(37)22(15-36)39-28/h9,11,16-17,19,21-22,24-25,28,31,36-38H,6-8,10,12-15H2,1-5H3/p+1/b18-11+/t19-,21+,22+,24+,25+,28+,30+/m0/s1	540.71680	1-{(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl}adenosine	C30H46N5O4	C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\\C(C)=C\\C[n+]1cnc2n(cnc2c1N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	1-tuberculosinyladenosine				pmcid	PMC4317673;	;pmid	25910243	24516143;	;formula	C30H46N5O4
chebi:122494				N-[3-(dimethylamino)propyl]-2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]acetamide		InChI=1S/C20H32N4O4/c1-24(2)10-4-9-22-19(26)12-16-6-7-17(18(14-25)28-16)23-20(27)11-15-5-3-8-21-13-15/h3,5,8,13,16-18,25H,4,6-7,9-12,14H2,1-2H3,(H,22,26)(H,23,27)/t16-,17+,18+/m1/s1	CN(C)CCCNC(=O)C[C@H]1CC[C@@H]([C@@H](O1)CO)NC(=O)CC2=CN=CC=C2	392.493	C20H32N4O4	IHGRXRHOBYYXJU-SQNIBIBYSA-N				lincs	LSM-33937;	;formula	C20H32N4O4
chebi:108198				1-methyl-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)thiourea		InChI=1S/C15H19N3S/c1-16-15(19)17-9-10-6-7-14-12(8-10)11-4-2-3-5-13(11)18-14/h6-8,18H,2-5,9H2,1H3,(H2,16,17,19)	CNC(=S)NCC1=CC2=C(C=C1)NC3=C2CCCC3	FYUNJVBLCDMPAV-UHFFFAOYSA-N	273.398	C15H19N3S				lincs	LSM-19575;	;formula	C15H19N3S
chebi:64451				(4-diazoniophenyl)arsonate		p-azobenzenearsonate	hydrogen (4-diazoniophenyl)arsonate	(p-diazoniophenyl)arsonate	1-benzenediazonium-4-arsonate	InChI=1S/C6H5AsN2O3/c8-9-6-3-1-5(2-4-6)7(10,11)12/h1-4H,(H-,10,11,12)	phenyldiazonium-4-arsonate	RSIBBCSPEXMNFQ-UHFFFAOYSA-N	para-azobenzenearsonate	228.03710	O[As]([O-])(=O)c1ccc(cc1)[N+]#N	C6H5AsN2O3				pmid	13912955;	;formula	C6H5AsN2O3
chebi:22307				aldoxime		44.03270	aldoxime	CH2NOR	aldoximes	[H]C([*])=NO		chebi:25750		kegg	C02658;	;formula	CH2NOR
chebi:129355				[(1R)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1',9-dimethyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		421.533	CN1CC2(C1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CC=CC=C5OC	WYGDYSSFKWJKCK-NRFANRHFSA-N	C25H31N3O3	InChI=1S/C25H31N3O3/c1-26-14-25(15-26)16-28(12-17-7-5-6-8-22(17)31-4)21(13-29)24-23(25)19-10-9-18(30-3)11-20(19)27(24)2/h5-11,21,29H,12-16H2,1-4H3/t21-/m0/s1				lincs	LSM-40906;	;formula	C25H31N3O3
chebi:129573				4-(dimethylamino)-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	C32H50N4O7S2	InChI=1S/C32H50N4O7S2/c1-23-20-36(24(2)22-37)32(39)27-19-26(33-45(40,41)31-13-10-18-44-31)14-15-28(27)43-25(3)11-7-8-17-42-29(23)21-35(6)30(38)12-9-16-34(4)5/h10,13-15,18-19,23-25,29,33,37H,7-9,11-12,16-17,20-22H2,1-6H3/t23-,24+,25+,29-/m0/s1	666.895	YRAOJEGTHQJVGH-RTAAPDIRSA-N		chebi:24995		lincs	LSM-41124;	;formula	C32H50N4O7S2
chebi:71944				aldehydic acid anion		semialdehyde anion	semi-aldehyde anion	semi-aldehyde anions	semialdehyde anions	aldehydic acid anions		chebi:35757		
chebi:90082				omega-3-arachidonoyl-containing glycerolipid		287.460	C20H31OR	(8Z,11Z,14Z,17Z)-eicosatetraenoyl-containing glycerolipid	an (8Z,11Z,14Z,17Z)-eicosatetraenoyl-containing glycerolipid	C(\\C/C=C\\C/C=C\\CCCCCCC(*)=O)=C\\C/C=C\\CC		chebi:33308		formula	C20H31OR
chebi:4977				Farinosin		InChI=1S/C15H18O4/c1-8-9-6-10-12(19-13(17)15(10,3)18)7-14(9,2)5-4-11(8)16/h4-5,9-10,12,18H,1,6-7H2,2-3H3/t9-,10-,12+,14+,15+/m0/s1	Farinosin	CYMAWWCMMZZOTB-KJMJJSJTSA-N	C15H18O4	C[C@@]1(O)[C@H]2C[C@H]3C(=C)C(=O)C=C[C@]3(C)C[C@H]2OC1=O	262.302				cas	33299-79-5;	;kegg	C09450;	;knapsack	C00003283;	;formula	C15H18O4
chebi:65675				cratoxyarborenone E		COc1c(O)cc2c(oc3c(CC=C(C)C)c(O)cc(O)c3c2=O)c1CC=C(C)C	410.45960	CJBZJZGULKATPY-UHFFFAOYSA-N	C24H26O6	1,3,7-trihydroxy-6-methoxy-4,5-diisoprenylxanthone	1,3,7-trihydroxy-6-methoxy-4,5-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one	InChI=1S/C24H26O6/c1-12(2)6-8-14-17(25)11-18(26)20-21(28)16-10-19(27)23(29-5)15(9-7-13(3)4)22(16)30-24(14)20/h6-7,10-11,25-27H,8-9H2,1-5H3		chebi:35618	chebi:51149		pmid	11908969;	;formula	C24H26O6;	;reaxys	9094073
chebi:89206				2-Oxohexane		MNBK	O=C(CCCC)C	Propylacetone	Methyl butyl ketone	Hexan-2-one	2-Hexanone Methyl N-butyl ketone	Methyl N-butyl ketone	N-C4H9COCH3	N-Butyl methyl ketone	100.159	QQZOPKMRPOGIEB-UHFFFAOYSA-N	InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3	2-Hexanone	C6H12O	hexan-2-one	Butyl methyl ketone		chebi:17087		cas	591-78-6;	;hmdb	HMDB05842;	;pmid	24023812	17314143	5556886	6278344	2550357;	;formula	C6H12O;	;metacyc	2K-ADIPATE
chebi:110769				(5S,6R,9R)-14-acetamido-N-(2-fluorophenyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		FNYMCKICCBEBHQ-HOZJOUCCSA-N	C26H33FN4O5	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC3=CC=CC=C3F	500.563	InChI=1S/C26H33FN4O5/c1-16-13-31(26(34)29-22-9-7-6-8-21(22)27)17(2)15-36-23-12-19(28-18(3)32)10-11-20(23)25(33)30(4)14-24(16)35-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)(H,29,34)/t16-,17-,24-/m1/s1		chebi:24995		lincs	LSM-22213;	;formula	C26H33FN4O5
chebi:88373				3-Methylpentane		C6H14	3-methylpentane	CCC(C)CC	86.176	PFEOZHBOMNWTJB-UHFFFAOYSA-N	InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3	3-Methyl-pentane		chebi:18310		wikipedia	3-Methylpentane;	;hmdb	HMDB61885;	;pmid	422277	19167006	16571033	14606759	18715094	24421258	16268709	10537375	14488675;	;formula	C6H14
chebi:70082		chebi:7054		myricitrin		C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O	464.37630	5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside	3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-benzopyran-4-one	Myricitroside	Myricitrin	DCYOADKBABEMIQ-OWMUPTOHSA-N	myricetin 3-O-alpha-L-rhamnopyranoside	C21H20O12	InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1	Myricetin 3-O-rhamnoside		chebi:27848		wikipedia	Myricitrin;	;kegg	C10108;	;hmdb	HMDB34360;	;formula	C21H20O12;	;lipid_maps_instance	LMPK12112436;	;cas	17912-87-7;	;patent	WO2010110334	US2012015090;	;pmid	23265454	21689712	21328132	21141876	21315136	23123269;	;knapsack	C00005730;	;reaxys	69806
chebi:50783				ent-isokaurene		ent-isokaurene	(5beta,8alpha,9beta,10alpha,13alpha)-kaur-15-ene	[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C(C)=C4	C20H32	ent-kaur-15-ene	272.46808	InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16-,17+,19-,20-/m1/s1	DQUHDYWUEKWRLN-HPUSYDDDSA-N				beilstein	2050695;	;formula	C20H32
chebi:51159				azomethine ylide		[*][C-]([*])[N+](\\[*])=C(\\[*])[*]	iluro de azometina	38.02810	ylure d'azomethine	C2NR5	azomethine ylides	iluros de azometina				formula	C2NR5
chebi:30765		chebi:27157	chebi:9756		tropic acid		(+-)-tropic acid	alpha-(hydroxymethyl)benzeneacetic acid	JACRWUWPXAESPB-UHFFFAOYSA-N	3-hydroxy-2-phenylpropionic acid	beta-hydroxyhydratropic acid	InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)	alpha-(Hydroxymethyl)phenylacetic acid	alpha-phenyl-beta-hydroxypropionic acid	Tropic acid	2-phenylhydracrylic acid	C9H10O3	OCC(C(O)=O)c1ccccc1	3-hydroxy-2-phenylpropanoic acid	166.17390		chebi:35969		wikipedia	Tropic_acid;	;cas	552-63-6;	;kegg	C01456;	;formula	C9H10O3;	;beilstein	2209199;	;pmid	9023182	22467254	9535182	20077079	6856668	1796606	17439666;	;knapsack	C00035885;	;reaxys	2209199
chebi:25895				pentaric acid anion		pentarates	pentarate	pentaric acid anions		chebi:22289		formula	
chebi:45335				N-[(3R,4R)-4-\{[(4-\{[5-(3,3-dimethylpiperidin-1-yl)-2-fluoro-6-hydroxyphenyl]carbonyl\}phenyl)carbonyl]amino\}azepan-3-yl]isonicotinamide		LLDRWTNKJQFSDC-KQZWIPHESA-N	587.68452	N-[(3R,4R)-4-({[4-({3-[(2R)-3,3-dimethylpiperidin-2-yl]-2-fluoro-6-hydroxyphenyl}carbonyl)phenyl]carbonyl}amino)azepan-3-yl]pyridine-4-carboxamide	C33H38FN5O4	[H]Oc1c([H])c([H])c(c(F)c1C(=O)c1c([H])c([H])c(c([H])c1[H])C(=O)N([H])[C@]1([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])[C@@]1([H])N([H])C(=O)c1c([H])c([H])nc([H])c1[H])[C@]1([H])N([H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H]	InChI=1S/C33H38FN5O4/c1-33(2)14-4-16-37-30(33)23-10-11-26(40)27(28(23)34)29(41)20-6-8-21(9-7-20)31(42)38-24-5-3-15-36-19-25(24)39-32(43)22-12-17-35-18-13-22/h6-13,17-18,24-25,30,36-37,40H,3-5,14-16,19H2,1-2H3,(H,38,42)(H,39,43)/t24-,25-,30+/m1/s1	N-{4-[(4-{3-[(2R)-3,3-DIMETHYLPIPERIDIN-2-YL]-2-FLUORO-6-HYDROXYBENZOYL}BENZOYL)AMINO]AZEPAN-3-YL}ISONICOTINAMIDE				pdbechem	R68;	;formula	C33H38FN5O4
chebi:4650				Diprenorphine		Diprenorphine	CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45	OIJXLIIMXHRJJH-KNLIIKEYSA-N	425.561	InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1	C26H35NO4				cas	14357-78-9;	;kegg	C11794	D07863;	;formula	C26H35NO4
chebi:128707				(6R,7S,8R)-8-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		452.568	YGJZTJCUYCBWQH-HWBMXIPRSA-N	C25H28N2O4S	InChI=1S/C25H28N2O4S/c1-3-4-5-9-19-11-13-20(14-12-19)25-21-15-26(16-24(29)27(21)22(25)17-28)32(30,31)23-10-7-6-8-18(23)2/h6-8,10-14,21-22,25,28H,3-4,15-17H2,1-2H3/t21-,22-,25-/m0/s1	CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4C				lincs	LSM-40261;	;formula	C25H28N2O4S
chebi:88706				PC(22:2(13Z,16Z)/18:1(9Z))		Phosphatidylcholine(40:3)	C48H90NO8P	PC(22:2/18:1)	GPCho(22:2w6/18:1w9)	PC aa C40:3	1-Docosadienoyl-2-oleoyl-sn-glycero-3-phosphocholine	Lecithin	InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14,16,20-22,26,46H,6-13,15,17-19,23-25,27-45H2,1-5H3/b16-14-,22-20-,26-21-/t46-/m1/s1	GPCho(40:3)	C([C@@](COC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	840.206	GPCho(22:2n6/18:1n9)	PC(22:2n6/18:1n9)	(2-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(22:2w6/18:1w9)	Phosphatidylcholine(22:2n6/18:1n9)	PC(22:2w6/18:1w9)	Phosphatidylcholine(22:2/18:1)	GPCho(22:2/18:1)	PC(40:3)	GQOYHJFWEIXIGI-LJUWQHBFSA-N		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08597;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C48H90NO8P;	;pmid	24023812
chebi:77942				tavaborole		AN-2690	AN 2690	5-fluoro-2,1-benzoxaborol-1(3H)-ol	C7H6BFO2	5-Fluoro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole	AN2690	InChI=1S/C7H6BFO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2	LFQDNHWZDQTITF-UHFFFAOYSA-N	151.93100	OB1OCc2cc(F)ccc12				cas	174671-46-6;	;kegg	D10169;	;pmid	23625818	24070182	24578778	19940155	16854048	17621679	20557293	21856301	21523085	24156162	19426743	17668368	22533461	17588934;	;formula	C7H6BFO2;	;reaxys	10657796
chebi:101296				2-[(1R,3R,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		BVQWYDMOVFWUGX-UKHYVGRKSA-N	412.437	COC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4	InChI=1S/C22H24N2O6/c1-28-20(26)11-15-10-17-16-9-14(24-22(27)23-13-5-3-2-4-6-13)7-8-18(16)30-21(17)19(12-25)29-15/h2-9,15,17,19,21,25H,10-12H2,1H3,(H2,23,24,27)/t15-,17+,19-,21-/m1/s1	C22H24N2O6				lincs	LSM-12662;	;formula	C22H24N2O6
chebi:128882				N-[[(3R,9R,10S)-16-(benzenesulfonamido)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	QYHFPUZBYVVXLB-SEAFADMZSA-N	671.770	InChI=1S/C32H44F3N3O7S/c1-22-19-38(23(2)21-39)31(41)27-18-25(36-46(42,43)26-11-6-5-7-12-26)13-14-28(27)45-24(3)10-8-9-17-44-29(22)20-37(4)30(40)15-16-32(33,34)35/h5-7,11-14,18,22-24,29,36,39H,8-10,15-17,19-21H2,1-4H3/t22-,23+,24+,29-/m0/s1	C32H44F3N3O7S		chebi:24995		lincs	LSM-40434;	;formula	C32H44F3N3O7S
chebi:68116				Nobilisitine A		C17H19NO5	317.33650	InChI=1S/C17H19NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h5-6,8,11,14-16,19H,2-4,7H2,1H3/t8-,11+,14+,15-,16-/m0/s1	ATGABXDKTMWXAQ-FZPJYDSMSA-N	[H][C@@]12CCN(C)[C@]1([H])[C@@]1([H])c3cc4OCOc4cc3C(=O)O[C@@]1([H])[C@H](O)C2				pmid	21469691;	;formula	C17H19NO5
chebi:70776				N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine	CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C23H48N2O7PR		chebi:64583		formula	C23H48N2O7PR
chebi:117972				2-[(2S,5S,6S)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(4-phenylphenyl)acetamide		HUTGYGSTODGUGG-RJGXRXQPSA-N	C26H30N4O5	CC1=C(C(=NO1)C)NC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	478.541	InChI=1S/C26H30N4O5/c1-16-25(17(2)35-30-16)29-26(33)28-22-13-12-21(34-23(22)15-31)14-24(32)27-20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,21-23,31H,12-15H2,1-2H3,(H,27,32)(H2,28,29,33)/t21-,22-,23+/m0/s1				lincs	LSM-29421;	;formula	C26H30N4O5
chebi:124879				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C21H31N5O5S/c1-14-10-26(15(2)12-27)21(28)8-16-7-17(5-6-18(16)31-19(14)9-22-3)24-32(29,30)20-11-25(4)13-23-20/h5-7,11,13-15,19,22,24,27H,8-10,12H2,1-4H3/t14-,15-,19-/m0/s1	CHBVISFKEYYRMC-DOXZYTNZSA-N	C21H31N5O5S	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CNC)[C@@H](C)CO	465.568		chebi:35358		lincs	LSM-36321;	;formula	C21H31N5O5S
chebi:114459				2-(2-furanyl)-6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-b][1,3]oxazin-4-one		C15H13NO3S	CYSBQOZDMJMKOX-UHFFFAOYSA-N	287.335	InChI=1S/C15H13NO3S/c17-15-12-9-5-2-1-3-7-11(9)20-14(12)16-13(19-15)10-6-4-8-18-10/h4,6,8H,1-3,5,7H2	C1CCC2=C(CC1)SC3=C2C(=O)OC(=N3)C4=CC=CO4				lincs	LSM-25920;	;formula	C15H13NO3S
chebi:116766				N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methyl-4-oxo-2-thieno[3,2-c][1]benzopyrancarboxamide		CC1=CC2=C(C=C1)OC(=O)C3=C2SC(=C3)C(=O)NCCN4CCC5=CC=CC=C5C4	418.510	C24H22N2O3S	InChI=1S/C24H22N2O3S/c1-15-6-7-20-18(12-15)22-19(24(28)29-20)13-21(30-22)23(27)25-9-11-26-10-8-16-4-2-3-5-17(16)14-26/h2-7,12-13H,8-11,14H2,1H3,(H,25,27)	PWEOZCBEVAXSOH-UHFFFAOYSA-N				lincs	LSM-28218;	;formula	C24H22N2O3S
chebi:52277				tetrakis(o-aminophenyl)porphyrin		InChI=1S/C44H34N8/c45-29-13-5-1-9-25(29)41-33-17-19-35(49-33)42(26-10-2-6-14-30(26)46)37-21-23-39(51-37)44(28-12-4-8-16-32(28)48)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-11-3-7-15-31(27)47/h1-24,49,52H,45-48H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-	2,2',2'',2'''-porphyrin-5,10,15,20-tetrayltetraaniline	FDJUBNCEVCSIAV-LWQDQPMZSA-N	meso-tetrakis(o-aminophenyl)porphyrin	674.79440	Nc1ccccc1-c1c2ccc(n2)c(-c2ccccc2N)c2ccc([nH]2)c(-c2ccccc2N)c2ccc(n2)c(-c2ccccc2N)c2ccc1[nH]2	C44H34N8				beilstein	1203884;	;formula	C44H34N8
chebi:107028				1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		InChI=1S/C31H46N4O6/c1-21-18-35(22(2)20-36)30(37)27-17-25(33-31(38)32-24-10-13-26(39-6)14-11-24)12-15-28(27)41-23(3)9-7-8-16-40-29(21)19-34(4)5/h10-15,17,21-23,29,36H,7-9,16,18-20H2,1-6H3,(H2,32,33,38)/t21-,22-,23-,29-/m0/s1	C31H46N4O6	570.721	PSEUFYCSFOBFBF-VCTIXIOLSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-18382;	;formula	C31H46N4O6
chebi:9401				taraxasterol		(3beta,18alpha,19alpha)-urs-20(30)-en-3-ol	isolactucerol	alpha-lactucerol	Taraxasterol	XWMMEBCFHUKHEX-ZJJHUPNDSA-N	taraxasterin	C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CCC1=C	C30H50O	InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1	426.71740		chebi:35681		kegg	C08636;	;hmdb	HMDB35920;	;formula	C30H50O;	;lipid_maps_instance	LMPR0106180006;	;cas	1059-14-9;	;metacyc	CPD-6949;	;knapsack	C00003757;	;pmid	22366673	15640948	22608078	23148482	10408235
chebi:50922				eletriptan		eletriptan	CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12	PWVXXGRKLHYWKM-LJQANCHMSA-N	C22H26N2O2S	eletriptanum	3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-5-[2-(phenylsulfonyl)ethyl]-1H-indole	382.51900	InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1				wikipedia	Eletriptan;	;kegg	D07887;	;formula	C22H26N2O2S;	;drugbank	DB00216;	;cas	143322-58-1;	;patent	WO9206973	US6110940	US5545644;	;reaxys	8441596
chebi:107471				4-(2-furanylmethyl)-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione		InChI=1S/C14H13N3OS/c19-14-16-15-13(9-11-5-2-1-3-6-11)17(14)10-12-7-4-8-18-12/h1-8H,9-10H2,(H,16,19)	271.339	C14H13N3OS	KXLVXORPOHNALY-UHFFFAOYSA-N	C1=CC=C(C=C1)CC2=NNC(=S)N2CC3=CC=CO3				lincs	LSM-18826;	;formula	C14H13N3OS
chebi:126295				(1S)-N-cyclopentyl-1-(hydroxymethyl)-7-methoxy-1'-methylsulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C24H34N4O5S	InChI=1S/C24H34N4O5S/c1-33-17-7-8-18-19(13-17)26-22-20(14-29)28(23(30)25-16-5-3-4-6-16)15-24(21(18)22)9-11-27(12-10-24)34(2,31)32/h7-8,13,16,20,26,29H,3-6,9-12,14-15H2,1-2H3,(H,25,30)/t20-/m1/s1	490.618	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)S(=O)(=O)C)C(=O)NC5CCCC5)CO	ILKVIRNAVJWQCH-HXUWFJFHSA-N				lincs	LSM-37861;	;formula	C24H34N4O5S
chebi:116632				N-(4-methoxyphenyl)-2-[[1-(phenylmethyl)-2-imidazolyl]thio]acetamide		C19H19N3O2S	353.440	KRKKIFKFHCKQKL-UHFFFAOYSA-N	InChI=1S/C19H19N3O2S/c1-24-17-9-7-16(8-10-17)21-18(23)14-25-19-20-11-12-22(19)13-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,21,23)	COC1=CC=C(C=C1)NC(=O)CSC2=NC=CN2CC3=CC=CC=C3		chebi:13248		lincs	LSM-28087;	;formula	C19H19N3O2S
chebi:39324				1,2,3,5-tetrazine		InChI=1S/C2H2N4/c1-3-2-5-6-4-1/h1-2H	c1ncnnn1	C2H2N4	1,2,3,5-tetrazine	ZFXBERJDEUDDMX-UHFFFAOYSA-N	82.06424		chebi:39321		beilstein	1209498;	;formula	C2H2N4
chebi:122242				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridinecarboxamide		InChI=1S/C19H25N3O4/c23-13-17-15(21-19(25)16-6-2-3-9-20-16)8-7-14(26-17)12-18(24)22-10-4-1-5-11-22/h2-3,6-9,14-15,17,23H,1,4-5,10-13H2,(H,21,25)/t14-,15+,17-/m1/s1	C1CCN(CC1)C(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CC=CC=N3	C19H25N3O4	359.420	CJRAIIYLTSRGNA-HLLBOEOZSA-N		chebi:25529		lincs	LSM-33685;	;formula	C19H25N3O4
chebi:91290				O-[(3R,11Z,14Z)-3-hydroxyicosadienoyl]carnitine		3-{[(3R,11Z,14Z)-3-hydroxyicosa-11,14-dienoyl]oxy}-4-(trimethylazaniumyl)butanoate	O-[(3R,11Z,14Z)-3-hydroxyicosa-11,14-dienoyl]carnitine	C27H49NO5	InChI=1S/C27H49NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(29)21-27(32)33-25(22-26(30)31)23-28(2,3)4/h9-10,12-13,24-25,29H,5-8,11,14-23H2,1-4H3/b10-9-,13-12-/t24-,25?/m1/s1	3-hydroxyicosadienoylcarnitine	C(C(CC([O-])=O)OC(=O)C[C@@H](CCCCCCC/C=C\\C/C=C\\CCCCC)O)[N+](C)(C)C	467.683	SMJJEGJNWOWKIM-SONCIHBZSA-N		chebi:17387		formula	C27H49NO5
chebi:122609				N-[(4S,7S,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		475.579	C25H37N3O6	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	InChI=1S/C25H37N3O6/c1-16-12-28(23(29)15-32-4)17(2)14-34-21-10-9-19(26-24(30)18-7-6-8-18)11-20(21)25(31)27(3)13-22(16)33-5/h9-11,16-18,22H,6-8,12-15H2,1-5H3,(H,26,30)/t16-,17-,22-/m0/s1	WEZMNWQXUMSVMO-HOIFWPIMSA-N		chebi:24995		lincs	LSM-34052;	;formula	C25H37N3O6
chebi:70638				R-(-)-actinodaphnine		[H][C@]12Cc3cc(O)c(OC)cc3-c3c4OCOc4cc(CCN1)c23	311.33190	VYJUHRAQPIBWNV-GFCCVEGCSA-N	C18H17NO4	InChI=1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m1/s1	(-)-(7aR)-11-Methoxy-6,7,7a,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-10-ol				formula	C18H17NO4
chebi:130528				[(1R,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone		ASBISCBCTXZQKG-SLFFLAALSA-N	362.423	C22H22N2O3	C1CC1C(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C4=CC=CC=C4)CO)C5=CC=CC=C52	InChI=1S/C22H22N2O3/c25-13-19-20-16-8-4-5-9-17(16)23(21(26)15-10-11-15)12-18(20)24(19)22(27)14-6-2-1-3-7-14/h1-9,15,18-20,25H,10-13H2/t18-,19-,20+/m0/s1				lincs	LSM-42077;	;formula	C22H22N2O3
chebi:77101				beta-D-Tyvp-(1->3)-beta-D-GalpN-OMe		methyl beta-D-tyvelosyl-(1->3)-beta-D-galactosaminide	JPWPGMPJDVWNDC-WYGMCXPJSA-N	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2O)[C@H]1N	methyl 2-amino-2-deoxy-3-O-(3,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-galactopyranoside	323.33950	beta-D-Tyv-(1->3)-beta-D-GalN-OMe	methyl 3,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2-amino-2-deoxy-beta-D-galactopyranoside	InChI=1S/C13H25NO8/c1-5-6(16)3-7(17)12(20-5)22-11-9(14)13(19-2)21-8(4-15)10(11)18/h5-13,15-18H,3-4,14H2,1-2H3/t5-,6+,7+,8-,9-,10+,11-,12+,13-/m1/s1	C13H25NO8				reaxys	9431122;	;formula	C13H25NO8;	;pmid	24239604
chebi:49197				2-amino-2-deoxyisochorismic acid		(5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid	225.19808	C10H11NO5	OKLGKGPAZUNROU-YUMQZZPRSA-N	ADIC	N[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O	InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1	(5S,6S)-6-amino-5-[(1-carboxyvinyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid	(2S)-2-amino-4-deoxychorismic acid	(2S)-2-Amino-4-deoxychorismate		chebi:35692		beilstein	5908196;	;kegg	C18054;	;formula	C10H11NO5
chebi:42275				4-\{[5-(cyclohexylamino)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino\}benzenesulfonamide		4-{[5-(cyclohexylamino)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide	387.46062	C17H21N7O2S		chebi:35358		pdbechem	DT2;	;formula	C17H21N7O2S
chebi:87410				N-docosanoylglycinate		C(CCCCCCC(=O)NCC([O-])=O)CCCCCCCCCCCCCC	396.628	C24H46NO3	N-behenoylglycinate	YQPHTLSGFSVOOM-UHFFFAOYSA-M	InChI=1S/C24H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h2-22H2,1H3,(H,25,26)(H,27,28)/p-1	N-docosanoylglycinate	(docosanoylamino)acetate		chebi:57670		pmid	12810727;	;formula	C24H46NO3
chebi:89602				PC(18:2(9Z,12Z)/14:1(9Z))		C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(18:2n6/14:1n5)	PC(18:2n6/14:1n5)	Phosphatidylcholine(18:2n6/14:1n5)	GPCho(18:2w6/14:1w5)	727.993	GPCho(32:3)	MEEAGHVLDDTFHZ-SHAXIEEXSA-N	Lecithin	PC(18:2/14:1)	trimethyl(2-{[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium	Phosphatidylcholine(18:2/14:1)	1-Linoleoyl-2-myristoleoyl-sn-glycero-3-phosphocholine	PC(18:2w6/14:1w5)	GPCho(18:2/14:1)	InChI=1S/C40H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h13-16,19-20,38H,6-12,17-18,21-37H2,1-5H3/b15-13-,16-14-,20-19-/t38-/m1/s1	Phosphatidylcholine(18:2w6/14:1w5)	PC(32:3)	C40H74NO8P	PC aa C32:3	Phosphatidylcholine(32:3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08131;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C40H74NO8P;	;pmid	24023812
chebi:28362		chebi:43309	chebi:1103	chebi:43264	chebi:19587		2-heptyl-4-hydroxyquinoline N-oxide		259.34348	2-heptyl-4-hydroxyquinoline N-oxide	2-Heptyl-4-hydroxyquinoline-N-oxide	2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE	HQNO	CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]	2-heptylquinolin-4-ol 1-oxide	2-heptyl-4-quinolinol 1-oxide	NZPACTGCRWDXCJ-UHFFFAOYSA-N	HOQNO	2-(n-heptyl)-4-hydroxyquinoline N-oxide	InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3	C16H21NO2				cas	341-88-8;	;pdbechem	HQO;	;kegg	C04284;	;formula	C16H21NO2;	;beilstein	1466419;	;drugbank	DB07918;	;knapsack	C00026381
chebi:68097				Chisomicine C		InChI=1S/C32H40O10/c1-7-17(2)27(35)42-26-21-12-20-19(30(5)22(13-23(33)38-6)28(26,3)16-40-32(21,30)37)8-10-29(4)25(18-9-11-39-15-18)41-24(34)14-31(20,29)36/h7,9,11-12,15,19,21-22,25-26,36-37H,8,10,13-14,16H2,1-6H3/b17-7+/t19-,21?,22-,25-,26+,28+,29-,30-,31+,32-/m0/s1	C32H40O10	(1R,2S,5S,6R,10R,14R,15S,18S,19S)-6-(3-Furyl)-10,18-dihydroxy-19-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7,17-dioxapentacyclo[13.3.1.0(2,11).0(5,10).0(13,18)]nonadec-11-en-14-yl (2E)-2-methyl-2- butenoate	584.65400	IOSWPDQIFIEXRD-BYQRRAKESA-N	[H][C@]12CC[C@@]3(C)[C@@H](OC(=O)C[C@@]3(O)C1=CC1[C@@H](OC(=O)C(\\C)=C\\C)[C@]3(C)CO[C@]1(O)[C@]2(C)[C@H]3CC(=O)OC)c1ccoc1				pmid	21428417;	;formula	C32H40O10
chebi:39286				2,2-dichloro-1-phenylcyclopropanecarboxylic acid		2,2-dichloro-1-phenylcyclopropanecarboxylic acid	YCXKWZHLCOEWAG-UHFFFAOYSA-N	InChI=1S/C10H8Cl2O2/c11-10(12)6-9(10,8(13)14)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)	C10H8Cl2O2	231.07472	OC(=O)C1(CC1(Cl)Cl)c1ccccc1				beilstein	2265747;	;formula	C10H8Cl2O2
chebi:91915				N-[1-(2,6-difluorophenyl)sulfonyl-3-pyrrolidinyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide		460.475	C18H18F2N2O6S2	C1CN(CC1NS(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=C(C=CC=C4F)F	UUVMQFDPZIBODP-UHFFFAOYSA-N	InChI=1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)30(25,26)22-7-6-12(11-22)21-29(23,24)13-4-5-16-17(10-13)28-9-8-27-16/h1-5,10,12,21H,6-9,11H2		chebi:35358		lincs	LSM-1853;	;formula	C18H18F2N2O6S2
chebi:117794				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27-,33-/m1/s1	C35H46N4O5	602.765	LFCBJIZGBQWHQM-BXWHCVCYSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-29243;	;formula	C35H46N4O5
chebi:22726				benzophenones				chebi:76224		
chebi:60955				9(S)-HPODE(1-)		InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+/t17-/m1/s1	C18H31O4	JGUNZIWGNMQSBM-UINYOVNOSA-M	(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate	CCCCC\\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO	9(S)-HPOD(1-)	(10E,12Z)-(9S)-9-hydroperoxyoctadeca-10,12-dienoate	311.43630	(9S,10E,12Z)-9-hydroperoxy-10,12-octadecadienoate		chebi:131862	chebi:35757		pmid	11696374	15670154	17085514;	;formula	C18H31O4
chebi:16363		chebi:22468	chebi:12342	chebi:26603	chebi:10331		alpha-santonin		C15H18O3	(11S)-6alpha-hydroxy-3-oxoeudesma-1,4-dien-12-oic acid gamma-lactone	alpha-Santonin	InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1	Santoninic anhydride	246.30162	6alpha-hydroxy-3-oxo-11-epiisoeusantona-1,4-dienic acid gamma-lactone	XJHDMGJURBVLLE-BOCCBSBMSA-N	[H][C@@]12CC[C@@]3(C)C=CC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@H]2C	(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione	(-)-Santonin	(-)-alpha-Santonin		chebi:26604		wikipedia	Santonin;	;beilstein	89489;	;lincs	LSM-6627;	;kegg	D00154	C02206;	;formula	C15H18O3;	;lipid_maps_instance	LMPR0103190001;	;cas	481-06-1;	;metacyc	ALPHA-SANTONIN;	;reaxys	89489;	;knapsack	C00003364;	;pmid	11098821	2185125	15241928
chebi:85810				androst-5-ene-3beta,7alpha,17beta-triol		androst-5-en-3beta,7alpha,17beta-triol	(3beta,7alpha,17beta)-androst-5-ene-3,7,17-triol	C19H30O3	OEVZKEVBDIDVOI-FMKNUBLKSA-N	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)C=C1C[C@@H](O)CC[C@]31C	306.43970	InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-17,20-22H,3-9H2,1-2H3/t12-,13-,14-,15+,16-,17-,18-,19-/m0/s1		chebi:36836		reaxys	3211320;	;formula	C19H30O3;	;pmid	24491228
chebi:82245				Methoxyphenone		BWPYBAJTDILQPY-UHFFFAOYSA-N	InChI=1S/C16H16O2/c1-11-5-4-6-13(9-11)16(17)14-7-8-15(18-3)12(2)10-14/h4-10H,1-3H3	240.29700	C16H16O2	4-Methoxy-3,3'-dimethylbenzophenone	COc1ccc(cc1C)C(=O)c1cccc(C)c1		chebi:22726		cas	41295-28-7;	;kegg	C19124;	;formula	C16H16O2
chebi:104899				1H-indazol-3-amine		InChI=1S/C7H7N3/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H3,8,9,10)	YDTDKKULPWTHRV-UHFFFAOYSA-N	C7H7N3	133.151	C1=CC=C2C(=C1)C(=NN2)N				lincs	LSM-16262;	;formula	C7H7N3
chebi:100205				2-[(2S,4aS,12aS)-8-[[(3,5-dimethylanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		InChI=1S/C26H31N3O6/c1-15-9-16(2)11-18(10-15)28-26(32)27-17-5-8-22-20(12-17)25(31)29(3)21-7-6-19(13-24(30)33-4)35-23(21)14-34-22/h5,8-12,19,21,23H,6-7,13-14H2,1-4H3,(H2,27,28,32)/t19-,21-,23+/m0/s1	481.542	ANPNCKARMDTJMY-IEIRFRATSA-N	CC1=CC(=CC(=C1)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@H](O4)CC(=O)OC)N(C3=O)C)C	C26H31N3O6				lincs	LSM-11582;	;formula	C26H31N3O6
chebi:132536				monoalkylglycerophosphoglycerol(1-)		244.035	C6H13O8PR	*OCC(COP(OCC(CO)O)(=O)[O-])O		chebi:24360		formula	C6H13O8PR
chebi:98897				1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C	DHPIXDXHWYRYQT-GQIGMWPISA-N	C33H43N5O4	573.727	InChI=1S/C33H43N5O4/c1-6-16-35-33(40)36-27-14-15-30-28(18-27)32(39)37(4)21-31(41-5)23(2)19-38(24(3)22-42-30)20-25-10-12-26(13-11-25)29-9-7-8-17-34-29/h7-15,17-18,23-24,31H,6,16,19-22H2,1-5H3,(H2,35,36,40)/t23-,24-,31+/m1/s1		chebi:24995		lincs	LSM-10276;	;formula	C33H43N5O4
chebi:66570				lespeflorin H2		AMXXXMGWYLGBLR-UHFFFAOYSA-N	C21H18O5	350.36460	InChI=1S/C21H18O5/c1-21(2)7-6-13-19-14(9-16(22)20(13)26-21)15-10-24-17-8-11(23-3)4-5-12(17)18(15)25-19/h4-9,22H,10H2,1-3H3	COc1ccc-2c(OCc3c-2oc2c4C=CC(C)(C)Oc4c(O)cc32)c1	10-methoxy-3,3-dimethyl-3H,7H-furo[3,2-c:5,4-f']dichromen-5-ol		chebi:35618	chebi:72577		reaxys	19089507;	;formula	C21H18O5;	;pmid	19132934
chebi:92554				1-[4-[4-(methylthio)phenyl]-2-thiazolyl]-4-piperidinecarboxamide		CSC1=CC=C(C=C1)C2=CSC(=N2)N3CCC(CC3)C(=O)N	333.474	LPSNSJOUCDRYPD-UHFFFAOYSA-N	C16H19N3OS2	InChI=1S/C16H19N3OS2/c1-21-13-4-2-11(3-5-13)14-10-22-16(18-14)19-8-6-12(7-9-19)15(17)20/h2-5,10,12H,6-9H2,1H3,(H2,17,20)		chebi:48592		lincs	LSM-2691;	;formula	C16H19N3OS2
chebi:63777				6-O-butyryl-N-acetylmuramyl-L-alanyl-D-isoglutamine N-hydroxy-5-norbornene-2,3-dicarboxylmidyl ester		C32H45N5O14	VFOURAYJBXAUOE-FWPVCLMSSA-N	InChI=1S/C32H45N5O14/c1-5-6-20(39)48-12-19-25(41)26(24(32(47)50-19)35-15(4)38)49-14(3)29(44)34-13(2)28(43)36-18(27(33)42)9-10-21(40)51-37-30(45)22-16-7-8-17(11-16)23(22)31(37)46/h7-8,13-14,16-19,22-26,32,41,47H,5-6,9-12H2,1-4H3,(H2,33,42)(H,34,44)(H,35,38)(H,36,43)/t13-,14+,16?,17?,18+,19+,22?,23?,24+,25+,26+,32?/m0/s1	L4-MDP-ONB	723.72480	CCCC(=O)OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)ON2C(=O)C3C4CC(C=C4)C3C2=O)C(N)=O)[C@@H]1O		chebi:24396	chebi:50477		pmid	2933141;	;formula	C32H45N5O14
chebi:129548				(6S,7R,8S)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C27H23FN4O3	470.496	InChI=1S/C27H23FN4O3/c28-21-9-11-22(12-10-21)30-27(35)31-15-23-26(24(17-33)32(23)25(34)16-31)20-7-5-18(6-8-20)3-4-19-2-1-13-29-14-19/h1-2,5-14,23-24,26,33H,15-17H2,(H,30,35)/t23-,24-,26-/m1/s1	RFRREKCMRAAOSC-DGWZTRNLSA-N	C1[C@@H]2[C@H]([C@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5				lincs	LSM-41099;	;formula	C27H23FN4O3
chebi:46842				sarcosinium		[H][N+]([H])(C)CC(O)=O	C3H8NO2	InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p+1	carboxy-N-methylmethanaminium	90.10116	FSYKKLYZXJSNPZ-UHFFFAOYSA-O				gmelin	323778;	;formula	C3H8NO2
chebi:101865				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-1,3-benzodioxole-5-carboxamide		C21H26N2O6	402.442	ZKMZGYJTUFHVCC-FCEWJHQRSA-N	InChI=1S/C21H26N2O6/c24-12-19-16(22-21(26)14-4-7-17-18(10-14)28-13-27-17)6-5-15(29-19)11-20(25)23-8-2-1-3-9-23/h4-7,10,15-16,19,24H,1-3,8-9,11-13H2,(H,22,26)/t15-,16+,19-/m0/s1	C1CCN(CC1)C(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CC4=C(C=C3)OCO4				lincs	LSM-13226;	;formula	C21H26N2O6
chebi:37517				benzocycloheptene		C10H11	benzo[7]annulene				formula	C10H11
chebi:109329				4-chloro-N-(4-methyl-2-thiazolyl)-2-nitrobenzamide		CC1=CSC(=N1)NC(=O)C2=C(C=C(C=C2)Cl)[N+](=O)[O-]	C11H8ClN3O3S	InChI=1S/C11H8ClN3O3S/c1-6-5-19-11(13-6)14-10(16)8-3-2-7(12)4-9(8)15(17)18/h2-5H,1H3,(H,13,14,16)	297.719	ARGXKQUFWANHMW-UHFFFAOYSA-N				lincs	LSM-20727;	;formula	C11H8ClN3O3S
chebi:82725				ovothiol C zwitterion		C[NH+](C)[C@@H](Cc1c(S)ncn1C)C([O-])=O	C9H15N3O2S	InChI=1S/C9H15N3O2S/c1-11(2)7(9(13)14)4-6-8(15)10-5-12(6)3/h5,7,15H,4H2,1-3H3,(H,13,14)/t7-/m0/s1	229.29900	ONAWDGXCZMVYMN-ZETCQYMHSA-N	(2S)-2-(dimethylazaniumyl)-3-(1-methyl-4-sulfanyl-1H-imidazol-5-yl)propanoate		chebi:59869		formula	C9H15N3O2S
chebi:125495				(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol		InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1	319.439	WEQLWGNDNRARGE-DJIMGWMZSA-N	C19H29NO3	CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1O)OC)OC				lincs	LSM-36997;	;formula	C19H29NO3
chebi:77408				3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium		3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium	C[NH+](C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1	325.39930	InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/p+1	C20H22FN2O	WSEQXVZVJXJVFP-UHFFFAOYSA-O				formula	C20H22FN2O
chebi:9603				Tinyatoxin		598.683	InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3/t23-,28+,29-,32-,33-,34-,35?,36-/m1/s1	Tinyatoxin	C36H38O8	C[C@@H]1C[C@@]2(OC3(Cc4ccccc4)O[C@@H]2[C@@H]2C=C(COC(=O)Cc4ccc(O)cc4)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)C(C)=C	WWZMXEIBZCEIFB-BNTGGEEQSA-N				cas	58821-95-7;	;kegg	C09201;	;knapsack	C00003492;	;formula	C36H38O8
chebi:87921				2R-2-[(1R)-1-hydroxy-16-\{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl\}hexadecyl]hexacosanoate		C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC	C76H147O3	1108.981	InChI=1S/C76H148O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-32-36-40-48-54-60-66-74(76(78)79)75(77)67-61-55-49-41-37-33-29-31-35-39-45-51-57-63-71-69-73(71)65-59-53-47-43-42-46-52-58-64-72-68-70(72)62-56-50-44-38-34-30-27-20-18-16-14-12-10-8-6-4-2/h70-75,77H,3-69H2,1-2H3,(H,78,79)/p-1/t70?,71?,72?,73?,74-,75-/m1/s1	2R-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoate	C76 alpha-mycolate (C50/C26)	BCYWCCTUDCPBSD-IEAGMYRTSA-M		chebi:59835	chebi:87903		pmid	97292;	;formula	C76H147O3
chebi:104648				4-(dimethylamino)-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C35H54N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h7-9,14-15,17-18,21,26-28,33,40H,10-13,16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27-,28+,33-/m0/s1	YHPMBPSGDQLXHP-ZQOCDUSVSA-N	610.828	C35H54N4O5	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3		chebi:24995		lincs	LSM-16011;	;formula	C35H54N4O5
chebi:61481				dCTP(4-)		dCTP tetraanion	dCTP	2'-deoxycytidine 5'-triphosphate	Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1	InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1	RGWHQCVHVJXOKC-SHYZEUOFSA-J	463.12520	C9H12N3O13P3	2'-deoxy-5'-O-({[(phosphonatooxy)phosphinato]oxy}phosphinato)cytidine				reaxys	7844312;	;formula	C9H12N3O13P3;	;metacyc	DCTP
chebi:121710				6-chloro-4-phenyl-2-(prop-2-enylthio)quinazoline		C17H13ClN2S	312.818	KEIAOISRJDRXMT-UHFFFAOYSA-N	InChI=1S/C17H13ClN2S/c1-2-10-21-17-19-15-9-8-13(18)11-14(15)16(20-17)12-6-4-3-5-7-12/h2-9,11H,1,10H2	C=CCSC1=NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3				lincs	LSM-33153;	;formula	C17H13ClN2S
chebi:79230				bhas#20		C18H34O7	LOQQYUUEPVHUQQ-RDEONCLASA-N	3R-hydroxy-11R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-dodecanoic acid	(3R,11R)-11-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxydodecanoic acid	362.45840	InChI=1S/C18H34O7/c1-12(24-18-16(21)11-15(20)13(2)25-18)8-6-4-3-5-7-9-14(19)10-17(22)23/h12-16,18-21H,3-11H2,1-2H3,(H,22,23)/t12-,13+,14-,15-,16-,18-/m1/s1	C[C@H](CCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O		chebi:61355	chebi:25384		smid	bhas%2320%0D;	;cas	1355682-54-0;	;pmid	22239548;	;formula	C18H34O7;	;reaxys	22233424
chebi:91675				3-(2-chlorophenyl)-6-[4-methoxy-3-(3-oxolanyloxy)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine		C21H19ClN4O3S	YFPGZZRWTYUBTB-UHFFFAOYSA-N	InChI=1S/C21H19ClN4O3S/c1-27-18-7-6-13(10-19(18)29-14-8-9-28-11-14)17-12-30-21-24-23-20(26(21)25-17)15-4-2-3-5-16(15)22/h2-7,10,14H,8-9,11-12H2,1H3	442.920	COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4Cl)OC5CCOC5				lincs	LSM-1514;	;formula	C21H19ClN4O3S
chebi:91793				2-[[cyclohexyl(oxo)methyl]amino]acetic acid (2-oxo-1,2-diphenylethyl) ester		XUWBMGZNJBLYOF-UHFFFAOYSA-N	C23H25NO4	InChI=1S/C23H25NO4/c25-20(16-24-23(27)19-14-8-3-9-15-19)28-22(18-12-6-2-7-13-18)21(26)17-10-4-1-5-11-17/h1-2,4-7,10-13,19,22H,3,8-9,14-16H2,(H,24,27)	C1CCC(CC1)C(=O)NCC(=O)OC(C2=CC=CC=C2)C(=O)C3=CC=CC=C3	379.450		chebi:51586		lincs	LSM-1689;	;formula	C23H25NO4
chebi:105268				N-[1-(4-butylphenyl)ethylideneamino]-2-methyl-6-(4-morpholinyl)-4-pyrimidinamine		QBFALBLSXWEBNQ-UHFFFAOYSA-N	C21H29N5O	CCCCC1=CC=C(C=C1)C(=NNC2=NC(=NC(=C2)N3CCOCC3)C)C	367.489	InChI=1S/C21H29N5O/c1-4-5-6-18-7-9-19(10-8-18)16(2)24-25-20-15-21(23-17(3)22-20)26-11-13-27-14-12-26/h7-10,15H,4-6,11-14H2,1-3H3,(H,22,23,25)		chebi:23665		lincs	LSM-16631;	;formula	C21H29N5O
chebi:50130		chebi:79043		monacolin L		(4R,6R)-6-{2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxytetrahydro-2H-pyran-2-one	InChI=1S/C19H28O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,9,12-13,15-18,20H,3,6-8,10-11H2,1-2H3/t12-,13+,15-,16-,17+,18+/m1/s1	C19H28O3	monacolin L lactone	BKZPCUPKVCPRQW-MHMDBQTNSA-N	304.42380	C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1	(4R,6R)-6-{2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one		chebi:18946	chebi:75885	chebi:35681		formula	C19H28O3;	;cas	79394-47-1;	;patent	KR20040016648;	;pmid	24534845	21495633	2921224	22995742	2708134;	;knapsack	C00018633;	;reaxys	8791298
chebi:129027				1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-10-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		554.660	C28H34N4O6S	ZCTHAUMPHRHCFX-WYEJZRMESA-N	InChI=1S/C28H34N4O6S/c1-18-15-32(19(2)17-33)27(34)22-12-8-14-24(30-39(4,36)37)26(22)38-25(18)16-31(3)28(35)29-23-13-7-10-20-9-5-6-11-21(20)23/h5-14,18-19,25,30,33H,15-17H2,1-4H3,(H,29,35)/t18-,19+,25+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO				lincs	LSM-40579;	;formula	C28H34N4O6S
chebi:68871				rel-(+)-(1S,4S,7R,10R)-1,4,7-trihydroxycembra-2E,8-(19),11Z-trien-20,10-olide		(+)-(4S*,5E,7S*,10R*,13R*)-4,7,10-trihydroxy-7-methyl-11-methylidene-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-15-one	350.44920	C20H30O5	InChI=1S/C20H30O5/c1-13(2)20(24)8-5-15-12-16(25-18(15)22)11-14(3)17(21)6-7-19(4,23)9-10-20/h9-10,12-13,16-17,21,23-24H,3,5-8,11H2,1-2,4H3/b10-9+/t16-,17-,19+,20-/m1/s1	LOIIZBXZZSSECJ-CLUKBVHOSA-N	CC(C)[C@@]1(O)CCC2=C[C@@H](CC(=C)[C@H](O)CC[C@](C)(O)\\C=C\\1)OC2=O		chebi:49193		pmid	22032651;	;formula	C20H30O5
chebi:106933				(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C32H49N3O5	555.750	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	InChI=1S/C32H49N3O5/c1-23-19-35(24(2)22-36)32(37)29-18-27(33(4)5)13-16-30(29)40-25(3)10-8-9-17-39-31(23)21-34(6)20-26-11-14-28(38-7)15-12-26/h11-16,18,23-25,31,36H,8-10,17,19-22H2,1-7H3/t23-,24+,25+,31-/m0/s1	HLAXWBUNQRUQJP-UMDYSXRGSA-N		chebi:24995		lincs	LSM-18287;	;formula	C32H49N3O5
chebi:81023				Nocardicin D		485.44340	InChI=1S/C23H23N3O9/c24-16(22(31)32)9-10-35-15-7-3-13(4-8-15)19(28)20(29)25-17-11-26(21(17)30)18(23(33)34)12-1-5-14(27)6-2-12/h1-8,16-18,27H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/t16-,17+,18-/m1/s1	QJZHIGKJGFPGRN-FGTMMUONSA-N	C23H23N3O9	N[C@H](CCOc1ccc(cc1)C(=O)C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)C(O)=O		chebi:50695		cas	61425-17-0;	;kegg	C17353;	;formula	C23H23N3O9
chebi:99314				LSM-10693		SONVGTXFTWWDQR-QRVBRYPASA-N	CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2C#N)C(=O)C3=CN=CC=C3)CO	InChI=1S/C20H19N3O2/c1-2-4-14-6-8-15(9-7-14)19-17(11-21)23(18(19)13-24)20(25)16-5-3-10-22-12-16/h2-10,12,17-19,24H,13H2,1H3/t17-,18-,19+/m1/s1	333.385	C20H19N3O2				lincs	LSM-10693;	;formula	C20H19N3O2
chebi:16349		chebi:21257	chebi:6203	chebi:13092	chebi:41489		L-citrulline		N5-(Aminocarbonyl)ornithine	CITRULLINE	175.18584	(S)-2-Amino-5-ureidopentanoic acid	C6H13N3O3	alpha-amino-delta-ureidovaleric acid	L-Citrulline	Cit	RHGKLRLOHDJJDR-BYPYZUCNSA-N	InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1	2-Amino-5-ureidovaleric acid	L-2-Amino-5-ureidovaleric acid	N5-carbamoylornithine	N(5)-carbamoyl-L-ornithine	delta-ureidonorvaline	N(delta)-carbamylornithine	N[C@@H](CCCNC(N)=O)C(O)=O	L-citrulline	Citrulline	N(5)-(aminocarbonyl)-L-ornithine	(2S)-2-amino-5-(carbamoylamino)pentanoic acid		chebi:18211		wikipedia	Citrulline;	;pdbechem	CIR;	;kegg	D07706	C00327;	;formula	C6H13N3O3;	;beilstein	6055157	1725416;	;metacyc	L-CITRULLINE;	;ymdb	YMDB00060;	;reaxys	1725416;	;cas	372-75-8;	;hmdb	HMDB00904;	;ecmdb	ECMDB00904;	;gmelin	774677;	;drugbank	DB00155;	;knapsack	C00001348;	;pmid	22402328	21915076	22512552	22387109	11862757	22388927	22345866	17190852	22348173	21067832	21955999	22119809	22402472	18022291	19173225
chebi:105767				2-[2-oxo-6-(1-pyrrolidinylsulfonyl)-1,3-benzoxazol-3-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide		InChI=1S/C23H25N3O5S/c27-22(24-19-9-5-7-16-6-1-2-8-18(16)19)15-26-20-11-10-17(14-21(20)31-23(26)28)32(29,30)25-12-3-4-13-25/h1-2,6,8,10-11,14,19H,3-5,7,9,12-13,15H2,(H,24,27)	C1CCN(C1)S(=O)(=O)C2=CC3=C(C=C2)N(C(=O)O3)CC(=O)NC4CCCC5=CC=CC=C45	ICTSJMZEXPICDD-UHFFFAOYSA-N	455.529	C23H25N3O5S				lincs	LSM-17129;	;formula	C23H25N3O5S
chebi:102063				LSM-13423		InChI=1S/C25H31F3N2O5S/c1-17-12-30(18(2)14-31)24(32)22-11-7-6-10-21(22)20-9-5-4-8-19(20)15-35-23(17)13-29(3)36(33,34)16-25(26,27)28/h4-11,17-18,23,31H,12-16H2,1-3H3/t17-,18-,23-/m1/s1	528.586	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)CC(F)(F)F)[C@H](C)CO	YLVWKLWKMUPGPR-PMAPCBKXSA-N	C25H31F3N2O5S				lincs	LSM-13423;	;formula	C25H31F3N2O5S
chebi:108370				1-[amino-[(4,6-dimethyl-2-quinazolinyl)amino]methylidene]-3-(2-ethylphenyl)thiourea		C20H22N6S	CCC1=CC=CC=C1NC(=S)N=C(N)NC2=NC3=C(C=C(C=C3)C)C(=N2)C	NIRXLGOFVKTBMV-UHFFFAOYSA-N	InChI=1S/C20H22N6S/c1-4-14-7-5-6-8-16(14)24-20(27)26-18(21)25-19-22-13(3)15-11-12(2)9-10-17(15)23-19/h5-11H,4H2,1-3H3,(H4,21,22,23,24,25,26,27)	378.496				lincs	LSM-19746;	;formula	C20H22N6S
chebi:105015				2-(2-methylanilino)-N-[(5-nitro-2-thiophenyl)methylideneamino]acetamide		InChI=1S/C14H14N4O3S/c1-10-4-2-3-5-12(10)15-9-13(19)17-16-8-11-6-7-14(22-11)18(20)21/h2-8,15H,9H2,1H3,(H,17,19)	CC1=CC=CC=C1NCC(=O)NN=CC2=CC=C(S2)[N+](=O)[O-]	318.353	JACCJEJIJCZTAM-UHFFFAOYSA-N	C14H14N4O3S				lincs	LSM-16378;	;formula	C14H14N4O3S
chebi:71836				phosphatidylethanolamine O-32:4 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	phosphatidylethanolamine(O-32:4)	PE(O-32:4)	C37H68NO7P	669.9121	PE O-32:4		chebi:68488		formula	C37H68NO7P
chebi:87191				7-hydroxy-8-\{[4-(phenyldiazenyl)phenyl]diazenyl\}naphthalene-1,3-disulfonate		510.50000	7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonate	Oc1ccc2cc(cc(c2c1N=Nc1ccc(cc1)N=Nc1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O	PIEQFSVTZMAUJA-UHFFFAOYSA-L	woodstain scarlet dianion	C22H14N4O7S2	InChI=1S/C22H16N4O7S2/c27-19-11-6-14-12-18(34(28,29)30)13-20(35(31,32)33)21(14)22(19)26-25-17-9-7-16(8-10-17)24-23-15-4-2-1-3-5-15/h1-13,27H,(H,28,29,30)(H,31,32,33)/p-2	woodstain scarlet(2-)		chebi:33554		formula	C22H14N4O7S2
chebi:89194				DG(18:2(9Z,12Z)/20:1(11Z)/0:0)		Diacylglycerol	Diglyceride	C41H74O5	(2S)-1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (11Z)-icos-11-enoate	647.025	Diacylglycerol(18:2/20:1)	Diacylglycerol(18:2w6/20:1w9)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])O	DG(18:2n6/20:1n9)	1-Linoleoyl-2-eicosenoyl-sn-glycerol	DG(18:2w6/20:1w9)	Diacylglycerol(18:2n6/20:1n9)	DAG(18:2n6/20:1n9)	InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,39,42H,3-11,13,15-16,20,22-38H2,1-2H3/b14-12-,19-17-,21-18-/t39-/m0/s1	DAG(18:2w6/20:1w9)	Diacylglycerol(38:3)	GVVZJFBZNDAOHI-OUXUMZNPSA-N	DG(18:2/20:1)	DAG(18:2/20:1)	DAG(38:3)	DG(38:3)		chebi:18035		hmdb	HMDB07253;	;pmid	20671299;	;formula	C41H74O5;	;metacyc	DIACYLGLYCEROL
chebi:73918				3-O-methyl-D-glucose		3-methylglucose	O(3)-methyl-D-glucose	CO[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO	3-O-methylglucose	194.18250	InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3/t4-,5+,6-,7-/m1/s1	3-methyl-D-glucose	RMTFNDVZYPHUEF-XZBKPIIZSA-N	C7H14O6	3-O-methyl-D-glucose				cas	146-72-5;	;metacyc	CPD0-1937;	;pmid	8455036	22272261	16889517	22533396	18147489	19320596;	;formula	C7H14O6;	;reaxys	1725356
chebi:16835		chebi:1510	chebi:11799	chebi:20028		3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid		C38H56O4	3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4-hydroxy-5-methoxybenzoic acid	YSZSVGFMAJXGMQ-FRICUITQSA-N	3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid	InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/b29-16+,30-18+,31-20+,32-22+,33-24+	576.84880	COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O)C(O)=O	3-Hexaprenyl-4-hydroxy-5-methoxybenzoate		chebi:25389	chebi:25238		kegg	C05313;	;formula	C38H56O4
chebi:73506				Glu-Leu		L-alpha-glutamyl-L-leucine	C11H20N2O5	E-L	InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-10(16)7(12)3-4-9(14)15/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/t7-,8-/m0/s1	CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O	YBAFDPFAUTYYRW-YUMQZZPRSA-N	260.28690	EL	L-Glu-L-Leu		chebi:46761		hmdb	HMDB28823;	;reaxys	1729053;	;formula	C11H20N2O5
chebi:62619				3-oxooctanoyl-CoA(4-)		3-ketooctanoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}	CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-oxooctanoyl-CoA	C29H44N7O18P3S	903.68200	WPIVBCGRGVNDDT-CECATXLMSA-J	InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t18-,22-,23-,24+,28-/m1/s1		chebi:57347		metacyc	CPD0-2106;	;formula	C29H44N7O18P3S
chebi:124758				N-[(2R,3R)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide		C30H43N5O6	AGLRCIFPYLLTEM-UDCNLSRBSA-N	569.693	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@H](C)CO	InChI=1S/C30H43N5O6/c1-18-15-35(19(2)17-36)27(37)14-23-13-24(31-29(38)22-9-7-6-8-10-22)11-12-25(23)40-26(18)16-34(5)30(39)32-28-20(3)33-41-21(28)4/h11-13,18-19,22,26,36H,6-10,14-17H2,1-5H3,(H,31,38)(H,32,39)/t18-,19-,26+/m1/s1				lincs	LSM-36200;	;formula	C30H43N5O6
chebi:68240				platensimycin B4 methyl ester		HZTAOXBAUZXJML-XQBRAWNUSA-N	617.64090	C31H39NO12	[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)Nc2c(O)c(ccc2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)OC)[C@]31[H]	InChI=1S/C31H39NO12/c1-29(19(34)6-9-31-11-14-10-17(26(29)31)44-30(14,2)13-31)8-7-20(35)32-21-16(5-4-15(22(21)36)27(40)41-3)42-28-25(39)24(38)23(37)18(12-33)43-28/h4-6,9,14,17-18,23-26,28,33,36-39H,7-8,10-13H2,1-3H3,(H,32,35)/t14-,17+,18+,23+,24-,25+,26+,28+,29-,30+,31+/m1/s1	methyl 3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-4-(beta-L-glucopyranosyloxy)-2-hydroxybenzoate		chebi:36054	chebi:29347	chebi:3992	chebi:37407		pmid	21214253;	;formula	C31H39NO12
chebi:130671				1-[(2S,3R)-6-(benzenesulfonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone		InChI=1S/C20H22N2O4S/c1-15(24)22-18(12-23)19(16-8-4-2-5-9-16)20(22)13-21(14-20)27(25,26)17-10-6-3-7-11-17/h2-11,18-19,23H,12-14H2,1H3/t18-,19-/m1/s1	C20H22N2O4S	386.467	MUKCLCVASPYAHJ-RTBURBONSA-N	CC(=O)N1[C@@H]([C@H](C12CN(C2)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4)CO				lincs	LSM-42220;	;formula	C20H22N2O4S
chebi:45352				3beta-hydroxy-5beta-pregnan-20-one hemisuccinate		C25H38O5	3beta-hydroxy-5beta-pregnan-20-one succinate	succinic acid mono-(20-oxo-5beta-pregnan-3beta-yl ester)	UVTGFMKBPVLATL-MFKGMXCUSA-N	418.56620	InChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17+,18+,19-,20+,21+,24+,25-/m1/s1	[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCC(O)=O	4-oxo-4-{[(3beta,5beta)-20-oxopregnan-3-yl]oxy}butanoic acid		chebi:35915	chebi:36244	chebi:36885		pdbechem	S5H;	;reaxys	3225991;	;formula	C25H38O5;	;pmid	8496956
chebi:34836				methicillin sodium monohydrate		sodium (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate	sodium 6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylate--water (1/1)	sodium 6beta-(2,6-dimethoxybenzamido)penicillanate hydrate	InChI=1S/C17H20N2O6S.Na.H2O/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);;1H2/q;+1;/p-1/t11-,12+,15-;;/m1../s1	[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C([O-])=O	NRZPASQBOYNGHR-HWROMZCQSA-M	Sodium methicillin monohydrate	C17H19N2O6S.Na.H2O	420.41300	C17H21N2NaO7S				cas	7246-14-2;	;kegg	D02196	C13973;	;formula	C17H19N2O6S.Na.H2O	C17H21N2NaO7S
chebi:75499				3-p-coumaroylquinic acid		(1R,3R,4S,5R)-1,3,4-trihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid	[H]C(=Cc1ccc(O)cc1)C(=O)O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O	InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/t11-,12-,14+,16-/m1/s1	BMRSEYFENKXDIS-UNIGVISCSA-N	C16H18O8	338.30930		chebi:36087	chebi:36123		reaxys	2706507;	;formula	C16H18O8
chebi:117225				N-[[4-(methylthio)phenyl]methylideneamino]-2-(2-naphthalenylamino)acetamide		CSC1=CC=C(C=C1)C=NNC(=O)CNC2=CC3=CC=CC=C3C=C2	InChI=1S/C20H19N3OS/c1-25-19-10-6-15(7-11-19)13-22-23-20(24)14-21-18-9-8-16-4-2-3-5-17(16)12-18/h2-13,21H,14H2,1H3,(H,23,24)	C20H19N3OS	349.451	AREORXJIVORCRV-UHFFFAOYSA-N				lincs	LSM-28674;	;formula	C20H19N3OS
chebi:94157				3-[(4-chloroanilino)methylidene]-2-(2-hydroxyethylimino)-9-methyl-4-pyrido[1,2-a]pyrimidinone		WIUCHYHVAKZTNA-UHFFFAOYSA-N	CC1=CC=CN2C1=NC(=NCCO)C(=CNC3=CC=C(C=C3)Cl)C2=O	InChI=1S/C18H17ClN4O2/c1-12-3-2-9-23-17(12)22-16(20-8-10-24)15(18(23)25)11-21-14-6-4-13(19)5-7-14/h2-7,9,11,21,24H,8,10H2,1H3	356.807	C18H17ClN4O2				lincs	LSM-4772;	;formula	C18H17ClN4O2
chebi:81785				uniconazole P		291.77600	Lomica	CC(C)(C)[C@H](O)C(=C/c1ccc(Cl)cc1)\\n1cncn1	(alphaSS,betaE)-beta-[(4-chlorophenyl)methylene]-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol	(S)-(+)-uniconazole	InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+/t14-/m1/s1	(1E,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol	YNWVFADWVLCOPU-MAUPQMMJSA-N	C15H18ClN3O	(S)-uniconazole		chebi:86428		agr	IND22064840;	;kegg	C18494;	;formula	C15H18ClN3O;	;pesticides	uniconazole-p;	;cas	83657-17-4;	;pmid	11542470	16519290	15695465	21545802	18666948;	;reaxys	7589042
chebi:23239				chromopeptide		chromopeptides		chebi:25903		
chebi:17039		chebi:4180	chebi:12977	chebi:21019		D-glucurono-6,2-lactone		176.12412	D-glucurono-6,2-lactone	D-Glucurono-6,2-lactone	C6H8O6	[H]C(=O)[C@H]1OC(=O)[C@@H](O)[C@@H](O)[C@@H]1O	JBQGSJDKHSBLDG-MBMOQRBOSA-N	InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-5,8-10H/t2-,3-,4+,5+/m1/s1		chebi:24301		kegg	C03387;	;formula	C6H8O6
chebi:58572				N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate		362.42200	C14H24N3O6S	N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate	InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p-1/t8-,9-,11+/m0/s1	BYEIJZFKOAXBBV-ATZCPNFKSA-M	CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C([O-])=O)C([O-])=O	N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine		chebi:33558		formula	C14H24N3O6S
chebi:130158				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		UHIMEEWAODCTDO-GQSFTSTFSA-N	InChI=1S/C39H47N5O6/c1-26-23-44(27(2)25-45)38(47)33-22-31(41-37(46)30-17-19-40-20-18-30)15-16-35(33)50-28(3)10-7-8-21-49-36(26)24-43(4)39(48)42-34-14-9-12-29-11-5-6-13-32(29)34/h5-6,9,11-20,22,26-28,36,45H,7-8,10,21,23-25H2,1-4H3,(H,41,46)(H,42,48)/t26-,27+,28-,36-/m0/s1	C39H47N5O6	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54	681.822		chebi:24995		lincs	LSM-41708;	;formula	C39H47N5O6
chebi:102554				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C28H27N3O7	FEEKZGTVSGSFLP-OSHLHTJISA-N	517.531	InChI=1S/C28H27N3O7/c32-14-25-27-21(11-19(37-25)12-26(33)30-13-18-3-1-2-8-29-18)20-10-17(5-7-22(20)38-27)31-28(34)16-4-6-23-24(9-16)36-15-35-23/h1-10,19,21,25,27,32H,11-15H2,(H,30,33)(H,31,34)/t19-,21+,25-,27-/m0/s1	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=CC=N6				lincs	LSM-13901;	;formula	C28H27N3O7
chebi:5553				Guanabenz		WDZVGELJXXEGPV-YIXHJXPBSA-N	NC(=N)N\\N=C\\c1c(Cl)cccc1Cl	InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+	C8H8Cl2N4	Guanabenz	231.082		chebi:23697		cas	5051-62-7;	;kegg	D04375	C07034;	;formula	C8H8Cl2N4
chebi:25461				myxothiazol		(2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-{2'-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-2,4'-bi-1,3-thiazol-4-yl}hepta-2,6-dienamide	C25H33N3O3S2	(+)-myxothiazol	487.67800	InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17?,18-,21+/m1/s1	XKTFQMCPGMTBMD-YCSHSZEBSA-N	CO[C@@H](\\C=C\\c1csc(n1)-c1csc(n1)C(C)\\C=C\\C=C\\C(C)C)[C@@H](C)C(\\OC)=C/C(N)=O		chebi:29347		pdbechem	MYX;	;kegg	C15674;	;formula	C25H33N3O3S2;	;cas	76706-55-3;	;drugbank	DB04741;	;knapsack	C00018319
chebi:89646				DG(20:4(8Z,11Z,14Z,17Z)/20:3(5Z,8Z,11Z)/0:0)		C43H70O5	DAG(40:7)	DG(20:4/20:3)	InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23-26,30,32,41,44H,3-4,6,8-10,12,14-16,21-22,27-29,31,33-40H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,25-23-,26-24-,32-30-/t41-/m0/s1	Diacylglycerol(20:4w3/20:3w9)	Diacylglycerol	Diglyceride	DG(20:4w3/20:3w9)	Diacylglycerol(40:7)	DAG(20:4n3/20:3n9)	DAG(20:4w3/20:3w9)	1-Eicsoic acid	DG(20:4n3/20:3n9)	DG(40:7)	JVDNJGFTEDUUFZ-BLLDRTOQSA-N	Diacylglycerol(20:4/20:3)	(2S)-3-hydroxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	667.015	DAG(20:4/20:3)	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])O	1-Eicsoate	Diacylglycerol(20:4n3/20:3n9)	1-Eicsoatetraenoyl-2-meadoyl-sn-glycerol		chebi:18035		hmdb	HMDB07545;	;pmid	20671299;	;formula	C43H70O5
chebi:128735				1-[[(2R,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C31H34ClF3N4O6S/c1-19-16-39(20(2)18-40)29(41)15-21-14-25(37-46(43,44)26-11-6-23(32)7-12-26)10-13-27(21)45-28(19)17-38(3)30(42)36-24-8-4-22(5-9-24)31(33,34)35/h4-14,19-20,28,37,40H,15-18H2,1-3H3,(H,36,42)/t19-,20+,28+/m1/s1	683.140	AOOWTWOAVFKVAZ-HNPLUWAHSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	C31H34ClF3N4O6S		chebi:35358		lincs	LSM-40289;	;formula	C31H34ClF3N4O6S
chebi:29750		chebi:5917	chebi:24817	chebi:39967		3-(indol-3-yl)pyruvic acid		OC(=O)C(=O)Cc1c[nH]c2ccccc12	RSTKLPZEZYGQPY-UHFFFAOYSA-N	indole-3-pyruvic acid	C11H9NO3	InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)	Indolepyruvic acid	203.19410	3-(1H-indol-3-yl)-2-oxopropanoic acid		chebi:35910	chebi:24810		pdbechem	3IO;	;kegg	C00331;	;hmdb	HMDB60484;	;ecmdb	ECMDB21543;	;formula	C11H9NO3;	;cas	392-12-1;	;ymdb	YMDB00169;	;reaxys	172966;	;knapsack	C00007571;	;pmid	24445491	25036485	12902239
chebi:74114				(11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA		(11Z,14Z,17Z)-3-ketoicosatrienoyl-coenzyme A	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-28,30,34-36,40,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1	1069.98500	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11Z,14Z,17Z)-3-oxoicosa-11,14,17-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	(11Z,14Z,17Z)-3-oxoeicosatrienoyl-coenzyme A	(11Z,14Z,17Z)-3-oxoicosatrienoyl-coenzyme A	(11Z,14Z,17Z)-3-ketoeicosatrienoyl-CoA	C41H66N7O18P3S	DFYFQQXXTCLFNG-UBQHHBPXSA-N	(11Z,14Z,17Z)-3-oxoeicosatrienoyl-CoA	(11Z,14Z,17Z)-3-ketoeicosatrienoyl-coenzyme A	(11Z,14Z,17Z)-3-ketoicosatrienoyl-CoA		chebi:15489	chebi:51006	chebi:33184		formula	C41H66N7O18P3S
chebi:129527				1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		IIFWPLPYOKXIHM-GNMOFYLKSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	InChI=1S/C30H34F3N3O5S/c1-19-5-7-22(8-6-19)23-9-14-28-26(15-23)41-27(20(2)16-36(21(3)18-37)42(28,39)40)17-35(4)29(38)34-25-12-10-24(11-13-25)30(31,32)33/h5-15,20-21,27,37H,16-18H2,1-4H3,(H,34,38)/t20-,21-,27+/m1/s1	605.670	C30H34F3N3O5S				lincs	LSM-41078;	;formula	C30H34F3N3O5S
chebi:81373				(+)-N-methylpseudoephedrine		InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11+/m0/s1	FMCGSUUBYTWNDP-GXSJLCMTSA-N	C11H17NO	C[C@@H]([C@@H](O)c1ccccc1)N(C)C	179.25880				kegg	C17903;	;formula	C11H17NO
chebi:75316				sodium phenylbutyrate		Sodium 4-phenylbutyrate	186.18290	TriButyrate	Ammonaps	VPZRWNZGLKXFOE-UHFFFAOYSA-M	Buphenyl	4PBA	InChI=1S/C10H12O2.Na/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2,(H,11,12);/q;+1/p-1	C10H11NaO2	Benzenebutanoic acid, sodium salt	sodium 4-phenylbutanoate	[Na+].[O-]C(=O)CCCc1ccccc1				wikipedia	Sodium_phenylbutyrate;	;kegg	D05868;	;formula	C10H11NaO2;	;cas	1716-12-7;	;patent	FR2959129	MX2010009933	US2009221714	CN102757334;	;reaxys	4039802;	;pmid	22723850	23448466	22069317	21767572	22328638	21902286
chebi:48681				2,3-dihydroxycinnamic acid		2,3-Dihydroxycinnamic acid	[H]C(=Cc1cccc(O)c1O)C(O)=O	3-(2,3-dihydroxyphenyl)acrylic acid	3-(2,3-dihydroxyphenyl)-2-propenoic acid	C9H8O4	InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)	180.15742	SIUKXCMDYPYCLH-UHFFFAOYSA-N	3-(2,3-dihydroxyphenyl)prop-2-enoic acid		chebi:24689		beilstein	2937928;	;cas	31082-90-3;	;formula	C9H8O4
chebi:97495				N-[(2R,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-chlorobenzamide		C25H25ClF3N3O5	539.932	KEGRQPVLAXHQPZ-JJXUHFIVSA-N	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4Cl)CC(=O)NCC(F)(F)F	InChI=1S/C25H25ClF3N3O5/c1-32-19-8-7-15(11-22(33)30-13-25(27,28)29)37-21(19)12-36-20-9-6-14(10-17(20)24(32)35)31-23(34)16-4-2-3-5-18(16)26/h2-6,9-10,15,19,21H,7-8,11-13H2,1H3,(H,30,33)(H,31,34)/t15-,19+,21+/m1/s1				lincs	LSM-8874;	;formula	C25H25ClF3N3O5
chebi:108477				2-amino-4-(4-chlorophenyl)-6-methyl-3-pyridinecarbonitrile		InChI=1S/C13H10ClN3/c1-8-6-11(12(7-15)13(16)17-8)9-2-4-10(14)5-3-9/h2-6H,1H3,(H2,16,17)	C13H10ClN3	CC1=NC(=C(C(=C1)C2=CC=C(C=C2)Cl)C#N)N	243.692	OIADGIDTZVRINS-UHFFFAOYSA-N				lincs	LSM-19853;	;formula	C13H10ClN3
chebi:21884				N(6)-formyl-L-lysine		N(epsilon)-formyllysine	KLPJXDPPMSJWKI-LURJTMIESA-N	N[C@@H](CCCCNC=O)C(O)=O	C7H14N2O3	174.19770	N(6)-formyl-L-lysine	InChI=1S/C7H14N2O3/c8-6(7(11)12)3-1-2-4-9-5-10/h5-6H,1-4,8H2,(H,9,10)(H,11,12)/t6-/m0/s1		chebi:16232	chebi:24079	chebi:83822		cas	1190-48-3;	;reaxys	2413365;	;formula	C7H14N2O3
chebi:17573		chebi:14366	chebi:24415		glycyrrhetinate		C30H45O4	Glycyrrhetinate	[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O	3beta-hydroxy-11-oxoolean-12-en-30-oate	MPDGHEJMBKOTSU-YKLVYJNSSA-M	glycyrrhetinate	InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1	469.67590		chebi:35757		cas	1449-05-4	471-53-4;	;kegg	C02283;	;formula	C30H45O4
chebi:94709				2,2-dimethylpropanoyloxymethyl (2S,5S,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate		InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18+/m1/s1	C22H29N3O6S	ZEMIJUDPLILVNQ-BSXFFOKHSA-N	463.549	CC1([C@@H](N2[C@@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)C(C)(C)C)C		chebi:17334		lincs	LSM-5767;	;formula	C22H29N3O6S
chebi:32220				Tiapride hydrochloride		Tiapride hydrochloride	C15H25N2O4S.Cl				cas	51012-33-0;	;kegg	D01522;	;formula	C15H25N2O4S.Cl
chebi:33576				sulfur-containing carboxylic acid		S-containing carboxylic acid	S-containing carboxylic acids	sulfur-containing carboxylic acids		chebi:33575		formula	
chebi:119553				LSM-31000		PJAYKLYFYLNPHZ-MSYCTHLASA-N	InChI=1S/C24H38N2O5S/c1-5-6-20-7-8-24-22(13-20)31-23(16-25(4)15-21-9-11-30-12-10-21)18(2)14-26(19(3)17-27)32(24,28)29/h5-8,13,18-19,21,23,27H,9-12,14-17H2,1-4H3/t18-,19+,23+/m1/s1	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)CC3CCOCC3)C)[C@@H](C)CO	466.636	C24H38N2O5S				lincs	LSM-31000;	;formula	C24H38N2O5S
chebi:95905				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,1-dimethyl-6-indolecarboxamide		InChI=1S/C26H36N6O4/c1-18-13-32(19(2)16-33)25(34)6-5-10-31-14-22(27-28-31)17-36-24(18)15-30(4)26(35)21-8-7-20-9-11-29(3)23(20)12-21/h7-9,11-12,14,18-19,24,33H,5-6,10,13,15-17H2,1-4H3/t18-,19+,24-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)N=N2)[C@H](C)CO	C26H36N6O4	BWTMYHAPSQQINJ-GLDPYIMESA-N	496.603		chebi:24995		lincs	LSM-7284;	;formula	C26H36N6O4
chebi:69100				licoarylcoumarin		COc1cc(O)c(c2oc(=O)c(cc12)-c1ccc(O)cc1O)C(C)(C)C=C	C21H20O6	LCRIQVFKVCYUAO-UHFFFAOYSA-N	368.37990	3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-(2-methylbut-3-en-2-yl)-2H-chromen-2-one	InChI=1S/C21H20O6/c1-5-21(2,3)18-16(24)10-17(26-4)14-9-13(20(25)27-19(14)18)12-7-6-11(22)8-15(12)23/h5-10,22-24H,1H2,2-4H3		chebi:35618		lipid_maps_instance	LMPK12160019;	;pmid	1654220	22074222	2632045;	;formula	C21H20O6;	;reaxys	6005814
chebi:34996				teicoplanin A2-3		CCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl	InChI=1S/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/t48-,57-,58-,59-,62-,63-,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1	Teicoplanin A2-3	BJNLLBUOHPVGFT-PKMGYIMSSA-N	Teichomycin A2 factor 3	C88H97Cl2N9O33	34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-(2-deoxy-2-((1-oxodecyl)amino)-beta-D-glucopyranosyl)-42-O-alpha-D-mannopyranosylristomycin A aglycone	1879.65800	34-O-[2-(acetamido)-2-deoxy-beta-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-{2-deoxy-2-[(1-oxodecyl)amino]-beta-D-glucopyranosyl}-42-O-alpha-D-mannopyranosylristomycin A aglycone		chebi:34994		cas	91032-36-9;	;kegg	C13588;	;reaxys	6995259;	;formula	C88H97Cl2N9O33
chebi:105941				1-[3-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[oxo-[4-(phenylmethyl)-1-piperazinyl]methyl]-3,4-dihydro-2H-pyran-4-yl]-1-indolyl]ethanone		InChI=1S/C35H37N3O5/c1-25(40)38-22-31(30-9-5-6-10-32(30)38)29-19-33(43-34(20-29)42-24-28-13-11-27(23-39)12-14-28)35(41)37-17-15-36(16-18-37)21-26-7-3-2-4-8-26/h2-14,19,22,29,34,39H,15-18,20-21,23-24H2,1H3/t29-,34+/m0/s1	CC(=O)N1C=C(C2=CC=CC=C21)[C@@H]3C[C@@H](OC(=C3)C(=O)N4CCN(CC4)CC5=CC=CC=C5)OCC6=CC=C(C=C6)CO	579.687	C35H37N3O5	VTQGVLJZPVITEX-ZBWWXOROSA-N				lincs	LSM-17302;	;formula	C35H37N3O5
chebi:92999				(2-methyl-3-imidazo[1,2-a]pyridinyl)-diphenyl-sulfanylidenephosphorane		348.403	C20H17N2PS	QCEJTPCHYLGAJS-UHFFFAOYSA-N	InChI=1S/C20H17N2PS/c1-16-20(22-15-9-8-14-19(22)21-16)23(24,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,1H3	CC1=C(N2C=CC=CC2=N1)P(=S)(C3=CC=CC=C3)C4=CC=CC=C4				lincs	LSM-3267;	;formula	C20H17N2PS
chebi:89274				PG(18:1(11Z)/18:0)		Phosphatidylglycerol(18:1/18:0)	1-(11Z-Octadecenoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-glycerol)	HSJNITDXQQDYMJ-KZUSSCLUSA-N	PG(36:1)	PG(18:1w7/18:0)	C42H81O10P	PG(18:1n7/18:0)	GPG(18:1n7/18:0)	Phosphatidylglycerol(18:1w7/18:0)	PG(18:1/18:0)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-(octadecanoyloxy)propoxy]phosphinic acid	InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,39-40,43-44H,3-12,14,16-38H2,1-2H3,(H,47,48)/b15-13-/t39-,40+/m0/s1	777.062	GPG(36:1)	Phosphatidylglycerol(18:1n7/18:0)	GPG(18:1w7/18:0)	Phosphatidylglycerol(36:1)	GPG(18:1/18:0)	1-Vaccenoyl-2-stearoyl-sn-glycero-3-phosphoglycerol		chebi:17517		hmdb	HMDB10617;	;pmid	20671299;	;formula	C42H81O10P
chebi:133676				4-vinylphenol sulfate(1-)		p-vinylphenyl sulfate(1-)	para-vinylphenol sulfate(1-)	IETVQHUKTKKBFF-UHFFFAOYSA-M	C8H7O4S	C=1(C=CC(OS([O-])(=O)=O)=CC1)C=C	para-vinylphenyl sulfate(1-)	InChI=1S/C8H8O4S/c1-2-7-3-5-8(6-4-7)12-13(9,10)11/h2-6H,1H2,(H,9,10,11)/p-1	4-vinylphenyl sulfate(1-)	199.205	p-vinylphenol sulfate(1-)	4-ethenylphenyl sulfate		chebi:58958		formula	C8H7O4S
chebi:82184				Tricamba		C8H5Cl3O3	WCLDITPGPXSPGV-UHFFFAOYSA-N	255.48300	InChI=1S/C8H5Cl3O3/c1-14-7-4(10)2-3(9)6(11)5(7)8(12)13/h2H,1H3,(H,12,13)	COc1c(Cl)cc(Cl)c(Cl)c1C(O)=O		chebi:25238		cas	2307-49-5;	;kegg	C19057;	;formula	C8H5Cl3O3
chebi:45702				4-\{[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino\}benzamide		[H]N([H])C(=O)c1c([H])c([H])c(N([H])c2nc(OC([H])([H])C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])c(N=O)c(n2)N([H])[H])c([H])c1[H]	InChI=1S/C18H22N6O3/c19-15-14(24-26)17(27-10-11-4-2-1-3-5-11)23-18(22-15)21-13-8-6-12(7-9-13)16(20)25/h6-9,11H,1-5,10H2,(H2,20,25)(H3,19,21,22,23)	YBKLJTXDSBEVRV-UHFFFAOYSA-N	4-{[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino}benzamide	C18H22N6O3	4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YL]AMINO}BENZAMIDE	370.40592		chebi:22702		pdbechem	ST8;	;formula	C18H22N6O3
chebi:74339				(6Z)-hexadecenoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(6Z)-hexadec-6-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	PVZUHJMOMJKUEF-HATLACBZSA-J	6-cis-hexadecenoyl-CoA(4-)	sapienoyl-CoA(4-)	C37H60N7O17P3S	C16:1(omega-10)-CoA(4-)	999.89500	(6Z)-hexadecenoyl-CoA	6-cis-hexadecenoyl-coenzyme A(4-)	sapienoyl-coenzyme A(4-)	(6Z)-hexadecenoyl-coenzyme A(4-)	CCCCCCCCC\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h12-13,24-26,30-32,36,47-48H,4-11,14-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b13-12-/t26-,30-,31-,32+,36-/m1/s1		chebi:77331		formula	C37H60N7O17P3S
chebi:88419				Tiglic aldehyde		C/C=C(/C)\\C=O	(E)-2-Methylcrotonaldehyde	trans-Tigaldehyde	2-Methyl-2-butenal, trans	2-Methylbut-(E)-2-enal	ACWQBUSCFPJUPN-HYXAFXHYSA-N	(Z)-2-Butenal,2-methyl-	E-2-Methyl-2-butenal	2-Methyl-(E)-2-butenal	2-Methyl-(2E)-2-Butenal	CH3CH=C(CH3)CHO	2-Methyl-(E)-2-Butenal	84.117	Tiglinaldehyde	2-Methyl-2-butenal, (E)	(E)-2-Methylbut-2-en-1-al	FEMA 3407	Tiglaldehyde	trans-2,3-Dimethylacrolein	(2Z)-2-methylbut-2-enal	(E)-2-Methyl-2-butenal	trans-2-Methyl-2-butenal	C5H8O	2-Methyl-2(E)-butenal	InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3-	Crotonaldehyde, 2-methyl-, (E)- (8CI)	Trans-tiglaldehyde	Tiglic acid aldehyde	2-Butenal,2-methyl-(Z)-	2-Methyl-(E)-Crotonaldehyde	2-Methyl-Crotonaldehyde	trans-2-Methylcrotonaldehyde	(2E)-2-Methyl-2-butenal	(E)-2-Methylbut-2-enal	2-Methyl-2-Butenal	Tiglaldehyde (2-Methyl-2-butenal)				cas	497-03-0;	;wikipedia	Tiglic_aldehyde;	;hmdb	HMDB31512;	;pmid	17314143	24421258;	;formula	C5H8O
chebi:37098				3-hydroxyoctanoic acid		3-OH-caprylic acid	beta-OH-caprylic acid	NDPLAKGOSZHTPH-UHFFFAOYSA-N	beta-OH-octanoic acid	3-hydroxy-octanoic acid	InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)	beta-hydroxycaprylic acid	160.21080	3-hydroxycaprylic acid	beta-hydroxyoctanoic acid	CCCCCC(O)CC(O)=O	C8H16O3	3HO	3-hydroxyoctanoic acid	3-OH octanoic acid		chebi:59845	chebi:59554	chebi:35969		cas	14292-27-4;	;beilstein	1760767;	;pmid	18422622	3168281	19047387;	;formula	C8H16O3;	;lipid_maps_instance	LMFA01050021
chebi:16858		chebi:7914	chebi:14735	chebi:25844	chebi:14738	chebi:11916	chebi:14825	chebi:14736		pantetheine 4'-phosphate		358.34936	Phosphopantetheine	CC(C)(COP(O)(O)=O)C(O)C(=O)NCCC(=O)NCCS	Pantetheine 4'-phosphate	pantotheine-4'-phosphate	N(3)-[2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide	InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)	JDMUPRLRUUMCTL-UHFFFAOYSA-N	Psh-4'-P	4'-Phosphopantetheine	C11H23N2O7PS		chebi:26073		cas	2226-71-3;	;drugbank	DB03912;	;kegg	C01134;	;formula	C11H23N2O7PS
chebi:120692				2-[[1-oxo-2-[4-oxo-2-[(6-oxo-1-cyclohexa-2,4-dienylidene)methylhydrazo]-5-thiazolyl]ethyl]amino]acetic acid		C1=CC(=CNNC2=NC(=O)C(S2)CC(=O)NCC(=O)O)C(=O)C=C1	ZRSDOAWDJBRMJL-UHFFFAOYSA-N	C14H14N4O5S	InChI=1S/C14H14N4O5S/c19-9-4-2-1-3-8(9)6-16-18-14-17-13(23)10(24-14)5-11(20)15-7-12(21)22/h1-4,6,10,16H,5,7H2,(H,15,20)(H,21,22)(H,17,18,23)	350.351		chebi:51569		lincs	LSM-32134;	;formula	C14H14N4O5S
chebi:32329				cis-cyclohexane-1,2-diol		cis-1,2-Dihydroxycyclohexane	C6H12O2	O[C@H]1CCCC[C@H]1O	cis-Cyclohexane-1,2-diol	PFURGBBHAOXLIO-OLQVQODUSA-N	Grandidentol	cis-1,2-Cyclohexanediol	116.15828	InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+	(1R,2S)-cyclohexane-1,2-diol		chebi:24567		cas	1792-81-0;	;kegg	C12313;	;reaxys	1340578;	;formula	C6H12O2;	;pmid	1687017	13779722
chebi:106247				1-[[(4R,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)C(=O)NC3=CC=CC=C3OC)[C@@H](C)CO	InChI=1S/C23H30BrN3O6S/c1-15-12-27(16(2)14-28)34(30,31)22-10-9-17(24)11-20(22)33-21(15)13-26(3)23(29)25-18-7-5-6-8-19(18)32-4/h5-11,15-16,21,28H,12-14H2,1-4H3,(H,25,29)/t15-,16+,21+/m1/s1	HYQDYNVKVXEYDN-XFQAVAEZSA-N	C23H30BrN3O6S	556.471				lincs	LSM-17608;	;formula	C23H30BrN3O6S
chebi:32027				Polyoxyl 40 stearate		Polyoxyl 40 stearate	C18H36O2(C2H4O)n	Emersal (TN)				cas	9004-99-3;	;kegg	D01542;	;formula	C18H36O2(C2H4O)n
chebi:90332		chebi:43347		N-(indol-3-ylacetyl)glycine		N-[(1H-indol-3-yl)acetyl]glycine	N-(1H-indol-3-ylacetyl)glycine	N-indoleacetylglycine	C12H12N2O3	YDXXLJMIHMIOIF-UHFFFAOYSA-N	O=C(O)CNC(=O)CC=1C=2C=CC=CC2NC1	InChI=1S/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)	232.236		chebi:64632	chebi:16180		drugbank	DB07952;	;pdbechem	IAG;	;reaxys	238002;	;formula	C12H12N2O3
chebi:95809				2-cyclopropyl-N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		InChI=1S/C27H36N2O5S/c1-18-5-9-22(10-6-18)23-11-12-26-24(14-23)34-25(16-28(4)27(31)13-21-7-8-21)19(2)15-29(20(3)17-30)35(26,32)33/h5-6,9-12,14,19-21,25,30H,7-8,13,15-17H2,1-4H3/t19-,20+,25-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)CC4CC4)[C@H](C)CO	GCPZFZZKEDFKSA-DFIYOIEZSA-N	C27H36N2O5S	500.652				lincs	LSM-7188;	;formula	C27H36N2O5S
chebi:71402				3-phosphonatopyruvate(2-)		3-phosphopyruvate(2-)	OP([O-])(=O)CC(=O)C([O-])=O	3-phosphonatopyruvate dianion	InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-2	C3H3O6P	3-(hydroxyphosphinato)-2-oxopropanoate	166.02610	3-phosphonopyruvate	CHDDAVCOAOFSLD-UHFFFAOYSA-L		chebi:35757		metacyc	CPD-235;	;formula	C3H3O6P
chebi:114452				1-cyclohexyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine		C17H21N3	InChI=1S/C17H21N3/c18-16-13-8-4-5-9-15(13)19-17-14(16)10-11-20(17)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H2,18,19)	C1CCC(CC1)N2CCC3=C(C4=CC=CC=C4N=C32)N	267.369	IVZOSCLDRXLTLK-UHFFFAOYSA-N				lincs	LSM-25913;	;formula	C17H21N3
chebi:62145				beta-D-Galf-(1->6)-alpha-D-Manp-(1->6)-D-Manp		SIVQKQRXNQELBG-RQRWEYPZSA-N	beta-D-galactofuranosyl-(1->6)-alpha-D-mannosyl-(1->6)-D-mannose	InChI=1S/C18H32O16/c19-1-4(20)15-11(25)14(28)18(34-15)31-3-6-8(22)10(24)13(27)17(33-6)30-2-5-7(21)9(23)12(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12+,13+,14-,15+,16?,17+,18-/m1/s1	[H][C@]1(O[C@@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO	504.43710	beta-D-galactofuranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose	C18H32O16				pmid	12851285;	;formula	C18H32O16
chebi:76709				3-hydroxyicosanoate		CCCCCCCCCCCCCCCCCC(O)CC([O-])=O	327.52190	XXKHCFPQYSMGCI-UHFFFAOYSA-M	3-hydroxyicosanoate	InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)/p-1	3-hydroxyarachidate	3-hydroxyeicosanoate	C20H39O3	3-OH-C20:0(1-)		chebi:57560	chebi:84196		formula	C20H39O3
chebi:22968				butynal		butynals		chebi:73474	chebi:17478		
chebi:95888				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C24H37N5O4/c1-18-13-28(19(2)16-30)24(31)10-7-11-29-21(12-25-26-29)17-33-23(18)15-27(3)14-20-8-5-6-9-22(20)32-4/h5-6,8-9,12,18-19,23,30H,7,10-11,13-17H2,1-4H3/t18-,19-,23+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3OC)[C@H](C)CO	459.583	C24H37N5O4	QHTRHHVBBSPOHC-PWHSHALESA-N		chebi:24995		lincs	LSM-7267;	;formula	C24H37N5O4
chebi:122138				3-(4-methoxyphenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole		InChI=1S/C18H16N4O2S/c1-12-3-7-15(8-4-12)24-11-16-21-22-17(19-20-18(22)25-16)13-5-9-14(23-2)10-6-13/h3-10H,11H2,1-2H3	C18H16N4O2S	352.412	PBIFTXWRTCIGBS-UHFFFAOYSA-N	CC1=CC=C(C=C1)OCC2=NN3C(=NN=C3S2)C4=CC=C(C=C4)OC				lincs	LSM-33581;	;formula	C18H16N4O2S
chebi:125459				4-[[2-amino-3-(3,4-dihydroxyphenyl)-1-oxopropyl]amino]butanoic acid		C13H18N2O5	C1=CC(=C(C=C1CC(C(=O)NCCCC(=O)O)N)O)O	282.293	RBDNEHOBBUASBX-UHFFFAOYSA-N	InChI=1S/C13H18N2O5/c14-9(13(20)15-5-1-2-12(18)19)6-8-3-4-10(16)11(17)7-8/h3-4,7,9,16-17H,1-2,5-6,14H2,(H,15,20)(H,18,19)		chebi:16670		lincs	LSM-36951;	;formula	C13H18N2O5
chebi:109338				3-(4-bromophenyl)-1,2,3-benzotriazin-4-one		302.126	CXBNGMLYZXDWOG-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=O)N(N=N2)C3=CC=C(C=C3)Br	InChI=1S/C13H8BrN3O/c14-9-5-7-10(8-6-9)17-13(18)11-3-1-2-4-12(11)15-16-17/h1-8H	C13H8BrN3O				lincs	LSM-20736;	;formula	C13H8BrN3O
chebi:8448				procyclidine		1-cyclohexyl-1-phenyl-3-(pyrrolidin-1-yl)propan-1-ol	287.43970	C19H29NO	Tricyclamol	procyclidine	OC(CCN1CCCC1)(C1CCCCC1)c1ccccc1	Procyclidine	WYDUSKDSKCASEF-UHFFFAOYSA-N	prociclidina	1-Cyclohexyl-1-phenyl-3-pyrrolidino-1-propanol	procyclidinum	InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2		chebi:26878		beilstein	88563;	;lincs	LSM-4396;	;kegg	C07378	D08425;	;hmdb	HMDB14531;	;formula	C19H29NO;	;drugbank	DB00387;	;cas	77-37-2;	;patent	US2826590	US2891890;	;pmid	2878700;	;reaxys	88563
chebi:89725				Propyl 3-methylbutanoate		LSJMDWFAADPNAX-UHFFFAOYSA-N	Propyl isovalerate	N-Propyl iso-valerate	Butanoic acid, 3-methyl-, propyl ester	Propyl 3-methylbutyrate	CCCOC(CC(C)C)=O	Butanoic acid, 3-methyl-, propyl ester (9CI)	FEMA 2960	Propyl isovalerianate	propyl 3-methylbutanoate	144.212	Isovaleric acid, propyl ester	C8H16O2	InChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3	Propyl isopentanoate	3-Methylbutanoic acid, propyl ester		chebi:35748		cas	557-00-6;	;hmdb	HMDB32047;	;pmid	23454028;	;formula	C8H16O2
chebi:79518				3-Methoxy-16-ethylestra-1,3,5(10)-triene-16beta,17beta-diol		C21H30O3	CC[C@]1(O)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@H]1O	MIAWQCWOHVVLMH-YQPXSLGVSA-N	InChI=1S/C21H30O3/c1-4-21(23)12-18-17-7-5-13-11-14(24-3)6-8-15(13)16(17)9-10-20(18,2)19(21)22/h6,8,11,16-19,22-23H,4-5,7,9-10,12H2,1-3H3/t16-,17-,18+,19-,20+,21+/m1/s1	330.46110				kegg	C14995;	;formula	C21H30O3
chebi:86195				3-allyl-2-[2-(diethylamino)ethoxy]benzaldehyde		C16H23NO2	VZEZONWRBFJJMZ-UHFFFAOYSA-N	CCN(CC)CCOc1c(CC=C)cccc1C=O	2-[2-(diethylamino)ethoxy]-3-prop-2-enylbenzaldehyde	InChI=1S/C16H23NO2/c1-4-8-14-9-7-10-15(13-18)16(14)19-12-11-17(5-2)6-3/h4,7,9-10,13H,1,5-6,8,11-12H2,2-3H3	261.35930	2-beta-Diethylaminoethoxy-3-allyl-benzaldehyde	DEAB	2-[2-(diethylamino)ethoxy]-3-(prop-2-en-1-yl)benzaldehyde		chebi:35618	chebi:22698		cas	93148-15-3;	;beilstein	3332352;	;reaxys	3332352;	;formula	C16H23NO2
chebi:92710				N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(trifluoromethyl)benzamide		C17H10F9NO2	InChI=1S/C17H10F9NO2/c18-15(19,20)12-4-2-1-3-11(12)13(28)27-10-7-5-9(6-8-10)14(29,16(21,22)23)17(24,25)26/h1-8,29H,(H,27,28)	431.253	C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)C(F)(F)F	WJFJDPAJTWSSPX-UHFFFAOYSA-N		chebi:22702		lincs	LSM-2895;	;formula	C17H10F9NO2
chebi:79483				Estra-1,3,5(10),16-tetraen-3-ol benzoate		358.47270	C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)c5ccccc5)ccc34)[C@@H]1CC=C2	C25H26O2	InChI=1S/C25H26O2/c1-25-14-5-8-23(25)22-11-9-18-16-19(10-12-20(18)21(22)13-15-25)27-24(26)17-6-3-2-4-7-17/h2-7,10,12,14,16,21-23H,8-9,11,13,15H2,1H3/t21-,22-,23+,25+/m1/s1	KHAIFVOAJPIDQL-AHCIIZGASA-N				kegg	C14959;	;formula	C25H26O2
chebi:17765		chebi:11467	chebi:979		2-O-(beta-D-glucosyl)glycerol		InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9-/m1/s1	beta,beta'-dihydroxyisopropyl beta-D-glucopyranoside	1,3-dihydroxypropan-2-yl beta-D-glucopyranoside	OCC(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	glycerol 2-O-beta-D-glucoside	254.23440	C9H18O8	lilioside B	AQTKXCPRNZDOJU-SYHAXYEDSA-N	2-O-(beta-D-glucosyl)-sn-glycerol		chebi:22798	chebi:24287		beilstein	84013	1345041;	;kegg	C11546;	;pmid	24753604	11600238;	;formula	C9H18O8;	;reaxys	84103
chebi:87973				(2R)-2-[(1R)-1-hydroxy-18-\{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl\}octadecyl]hexacosanoate		C80H155O3	1165.088	InChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-32-36-40-44-52-58-64-70-78(80(82)83)79(81)71-65-59-53-45-41-37-33-29-31-35-39-43-49-55-61-67-75-73-77(75)69-63-57-51-47-46-50-56-62-68-76-72-74(76)66-60-54-48-42-38-34-30-27-22-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)/p-1/t74?,75?,76?,77?,78-,79-/m1/s1	VHOOWPPCSJGPSS-KOOJLLMASA-M	C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCCC	C80 alpha-mycolate (l=19, m=10, n=17, p=23)	C80 alpha-mycolate (C54/C26)	(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate		chebi:59835	chebi:87903		pmid	97292;	;formula	C80H155O3
chebi:117783				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		595.793	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23-,28+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	C30H49N3O7S	XEPWKRSQLBTXFU-KRHPZPPWSA-N		chebi:24995		lincs	LSM-29232;	;formula	C30H49N3O7S
chebi:51772				coumarin 151		JBNOVHJXQSHGRL-UHFFFAOYSA-N	7-amino-4-(trifluoromethyl)-2H-chromen-2-one	229.15539	InChI=1S/C10H6F3NO2/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4H,14H2	C10H6F3NO2	7-Amino-4-(trifluoromethyl)coumarin	Nc1ccc2c(cc(=O)oc2c1)C(F)(F)F				beilstein	4456797;	;cas	53518-15-3;	;formula	C10H6F3NO2
chebi:108820				(2R,3S)-10-amino-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one		InChI=1S/C16H25N3O3/c1-10-8-19(11(2)9-20)16(21)12-5-4-6-13(17)15(12)22-14(10)7-18-3/h4-6,10-11,14,18,20H,7-9,17H2,1-3H3/t10-,11+,14-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N)O[C@H]1CNC)[C@H](C)CO	CZXYLKJVFUIZEK-WDMOLILDSA-N	307.389	C16H25N3O3		chebi:35618		lincs	LSM-20219;	;formula	C16H25N3O3
chebi:86683				lignin cw compound-130		C13H16O6	UOGXZTVCBOFNII-UHFFFAOYSA-N	268.09468823199995	InChI=1S/C13H16O6/c1-7(19-8(2)14)12(15)9-5-10(17-3)13(16)11(6-9)18-4/h5-7,16H,1-4H3	CC(C(C1=CC(=C(C(=C1)OC)O)OC)=O)OC(C)=O				formula	C13H16O6
chebi:124546				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		UFJFLQUSVAOZJI-OZVHGCLQSA-N	InChI=1S/C35H41N5O5/c1-23-19-40(25(3)22-41)35(43)29-12-9-13-30(36-34(42)31-18-24(2)37-39(31)5)33(29)45-32(23)21-38(4)20-26-14-16-28(17-15-26)44-27-10-7-6-8-11-27/h6-18,23,25,32,41H,19-22H2,1-5H3,(H,36,42)/t23-,25-,32-/m0/s1	C35H41N5O5	611.732	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO		chebi:35618		lincs	LSM-35988;	;formula	C35H41N5O5
chebi:122431				2-[(2R,3S,6R)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide		InChI=1S/C21H21F2N3O4/c22-13-6-8-16(23)18(10-13)26-21(29)25-17-9-7-15(30-19(17)12-27)11-20(28)24-14-4-2-1-3-5-14/h1-10,15,17,19,27H,11-12H2,(H,24,28)(H2,25,26,29)/t15-,17-,19-/m0/s1	C1=CC=C(C=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	417.407	FRHMAPNXHVZDAK-IEZWGBDMSA-N	C21H21F2N3O4				lincs	LSM-33874;	;formula	C21H21F2N3O4
chebi:93551				3-[3-[4-[hydroxy(diphenyl)methyl]-1-piperidinyl]propoxy]benzonitrile		InChI=1S/C28H30N2O2/c29-22-23-9-7-14-27(21-23)32-20-8-17-30-18-15-26(16-19-30)28(31,24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-7,9-14,21,26,31H,8,15-20H2	426.551	C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)CCCOC4=CC=CC(=C4)C#N	C28H30N2O2	NIIIAHQOCFDWKK-UHFFFAOYSA-N				lincs	LSM-3985;	;formula	C28H30N2O2
chebi:33				(+)-Neomatatabiol		170.249	C[C@H]1CC[C@H]2[C@@H]1[C@@H](O)OC[C@H]2C	C10H18O2	InChI=1S/C10H18O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-11H,3-5H2,1-2H3/t6-,7+,8+,9+,10-/m0/s1	(+)-Neomatatabiol	DUQRVHURUWMFMN-CHHOWFRJSA-N				cas	21699-53-6;	;kegg	C09790;	;knapsack	C00003090;	;formula	C10H18O2
chebi:114731				N-[[4-(4-chlorophenoxy)anilino]-sulfanylidenemethyl]benzamide		C1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)OC3=CC=C(C=C3)Cl	PVYQODCQLOJHKG-UHFFFAOYSA-N	C20H15ClN2O2S	InChI=1S/C20H15ClN2O2S/c21-15-6-10-17(11-7-15)25-18-12-8-16(9-13-18)22-20(26)23-19(24)14-4-2-1-3-5-14/h1-13H,(H2,22,23,24,26)	382.865		chebi:35618		lincs	LSM-26193;	;formula	C20H15ClN2O2S
chebi:113772				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea		KNPSDLIHJHZPLR-BXTJHSDWSA-N	C24H29F3N4O4	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CNC)[C@H](C)CO	494.508	InChI=1S/C24H29F3N4O4/c1-14-12-31(15(2)13-32)22(33)18-5-4-6-19(21(18)35-20(14)11-28-3)30-23(34)29-17-9-7-16(8-10-17)24(25,26)27/h4-10,14-15,20,28,32H,11-13H2,1-3H3,(H2,29,30,34)/t14-,15+,20+/m0/s1				lincs	LSM-25204;	;formula	C24H29F3N4O4
chebi:36579				thioketone		CSR2	Thion	[*]C([*])=S	44.07600	thio ketone	Thioketon	thioketones				formula	CSR2
chebi:38023				3-sulfolactic acid		C3H6O6S	OC(CS(O)(=O)=O)C(O)=O	InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)	CQQGIWJSICOUON-UHFFFAOYSA-N	2-hydroxy-3-sulfopropanoic acid	170.14100		chebi:38031		beilstein	6900115;	;kegg	C16069;	;formula	C3H6O6S
chebi:28557		chebi:4011	chebi:23474		cyclohexane-1-carbonyl-CoA		cyclohexane-1-carbonyl-coenzyme A	Cyclohexane-1-carboxyl-CoA	C28H46N7O17P3S	QRSKGVRHSLILFG-TYHXJLICSA-N	InChI=1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1	cyclohexane-1-carboxyl-coenzyme A	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1	Coenzyme A, S-cyclohexanecarboxylate	877.68910	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	Cyclohexanecarboxyl-coenzyme A	Cyclohexanecarboxyl-coa		chebi:17984		kegg	C09823;	;formula	C28H46N7O17P3S;	;cas	5960-12-3;	;reaxys	20380499;	;pmid	4047029	5690179	20345662	679070;	;metacyc	CPD-577
chebi:96899				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		DGDOMSZWPVXBGZ-CNNODRBYSA-N	InChI=1S/C23H35N5O5S/c1-17-7-9-21(10-8-17)34(31,32)26(4)14-22-18(2)12-28(19(3)15-29)23(30)6-5-11-27-13-20(16-33-22)24-25-27/h7-10,13,18-19,22,29H,5-6,11-12,14-16H2,1-4H3/t18-,19-,22+/m0/s1	C23H35N5O5S	493.621	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8278;	;formula	C23H35N5O5S
chebi:106775				1-cyclohexyl-3-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		532.716	HLGABPGRBQKPOU-GHIUXRNCSA-N	InChI=1S/C29H48N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h13-14,16,20-23,27,30,34H,5-12,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21-,22-,27+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CNC	C29H48N4O5		chebi:24995		lincs	LSM-18130;	;formula	C29H48N4O5
chebi:47395				devancoaminyl vancomycin		(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid	Desvancosaminyl Vancomycin	CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2	C59H62Cl2N8O22	vancomycin pseudoaglycone	1306.07000	pseudovancomycin	QCHYVJAUGVHJHX-PZIRYZLHSA-N	InChI=1S/C59H62Cl2N8O22/c1-20(2)10-30(63-3)52(80)68-44-46(75)22-5-8-34(28(60)12-22)88-36-14-24-15-37(51(36)91-59-50(79)49(78)48(77)38(19-70)90-59)89-35-9-6-23(13-29(35)61)47(76)45-57(85)67-43(58(86)87)27-16-25(71)17-33(73)40(27)26-11-21(4-7-32(26)72)41(54(82)69-45)66-55(83)42(24)65-53(81)31(18-39(62)74)64-56(44)84/h4-9,11-17,20,30-31,38,41-50,59,63,70-73,75-79H,10,18-19H2,1-3H3,(H2,62,74)(H,64,84)(H,65,81)(H,66,83)(H,67,85)(H,68,80)(H,69,82)(H,86,87)/t30-,31+,38-,41-,42-,43+,44-,45+,46-,47-,48-,49+,50-,59+/m1/s1		chebi:24396	chebi:24533	chebi:37407		metacyc	CPD-15744;	;drugbank	DB04529;	;reaxys	7087294;	;formula	C59H62Cl2N8O22;	;pmid	11294642
chebi:57605				adenin-9-yl riburonosate(1-)		9-riburonosyladenine anion	C10H10N5O5	9-riburonosyladenine	adenin-9-yl riburonosate anion	Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C([O-])=O	InChI=1S/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/p-1/t4-,5+,6-,9+/m0/s1	1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-ribofuranuronate	IBYWUFHJUDTSOC-SOVPELCUSA-M	280.21690	adenosine 5'-carboxylate		chebi:26394	chebi:35757		beilstein	4015968;	;formula	C10H10N5O5
chebi:119308				LSM-30757		531.644	InChI=1S/C31H37N3O5/c1-21-17-34(22(2)19-35)30(36)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-39-29(21)18-33(3)31(37)32-24-13-15-25(38-4)16-14-24/h5-16,21-22,29,35H,17-20H2,1-4H3,(H,32,37)/t21-,22+,29-/m1/s1	ULNLJDUAQDCMRA-UETOGOEVSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	C31H37N3O5				lincs	LSM-30757;	;formula	C31H37N3O5
chebi:122574				N-[(4R,7R,8R)-5-[cyclopentyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C27H41N3O5/c1-6-9-25(31)28-21-12-13-23-22(14-21)27(33)29(4)16-24(34-5)18(2)15-30(19(3)17-35-23)26(32)20-10-7-8-11-20/h12-14,18-20,24H,6-11,15-17H2,1-5H3,(H,28,31)/t18-,19-,24+/m1/s1	C27H41N3O5	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCCC3)C	MAKKLZBPABPJBZ-IECBHUPTSA-N	487.633		chebi:24995		lincs	LSM-34017;	;formula	C27H41N3O5
chebi:108297				6-[1-oxo-2-[[4-(phenylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]thio]ethyl]-4H-1,4-benzoxazin-3-one		462.547	InChI=1S/C23H18N4O3S2/c28-18(16-8-9-19-17(11-16)24-21(29)13-30-19)14-32-23-26-25-22(20-7-4-10-31-20)27(23)12-15-5-2-1-3-6-15/h1-11H,12-14H2,(H,24,29)	C1C(=O)NC2=C(O1)C=CC(=C2)C(=O)CSC3=NN=C(N3CC4=CC=CC=C4)C5=CC=CS5	C23H18N4O3S2	SNHSUXGPQBKGQA-UHFFFAOYSA-N				lincs	LSM-19674;	;formula	C23H18N4O3S2
chebi:68119				arthrobotrisin B		VTOBGWHJIIZDHV-XMCVGHNMSA-N	(1'R,2'S,5'R,6'S)-1-((1'S,2'E,4'S,6'E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-(hydroxymethyl)-7-oxa-bicyclo[4.1.0]hept-3-ene-2,5-diol	[H][C@@]12O[C@]1([C@@H](O)\\C=C(/C)[C@@H](O)C\\C=C(/C)CCC=C(C)C)[C@@H](O)C=C(CO)[C@H]2O	InChI=1S/C22H34O6/c1-13(2)6-5-7-14(3)8-9-17(24)15(4)10-18(25)22-19(26)11-16(12-23)20(27)21(22)28-22/h6,8,10-11,17-21,23-27H,5,7,9,12H2,1-4H3/b14-8+,15-10+/t17-,18-,19-,20+,21-,22+/m0/s1	394.50180	C22H34O6				pmid	21568306;	;formula	C22H34O6
chebi:36808				duloxetine hydrochloride		InChI=1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H	C18H20ClNOS	Cl.CNCCC(Oc1cccc2ccccc12)c1cccs1	N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine hydrochloride	333.87600	N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine hydrochloride	BFFSMCNJSOPUAY-UHFFFAOYSA-N				formula	C18H20ClNOS
chebi:8482				Propantheline bromide		Propantheline bromide	Pro-Banthine (TN)	Probanthine	C23H30NO3.Br				cas	50-34-0;	;kegg	D00481;	;formula	C23H30NO3.Br
chebi:70005				combretol		myricetin-3,7,3',4',5'-pentamethylether	5-hydroxy-3,3',4',5',7-pentamethoxyflavone	C20H20O8	InChI=1S/C20H20O8/c1-23-11-8-12(21)16-13(9-11)28-18(20(27-5)17(16)22)10-6-14(24-2)19(26-4)15(7-10)25-3/h6-9,21H,1-5H3	5-hydroxy-3,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one	SUNUQCQIFHHEOW-UHFFFAOYSA-N	COc1cc(O)c2c(c1)oc(-c1cc(OC)c(OC)c(OC)c1)c(OC)c2=O	388.36800		chebi:38724		wikipedia	Combretol;	;reaxys	357241;	;pmid	20665372	16499334	21265555	6068757;	;formula	C20H20O8;	;lipid_maps_instance	LMPK12112794
chebi:45325				(3R,6R,8aS)-6-[(benzylsulfonyl)amino]-N-(3-carbamimidamidopropyl)-5-oxohexahydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide		SOIIHESTBYNJRH-PMPSAXMXSA-N	468.59566	C19H28N6O4S2	InChI=1S/C19H28N6O4S2/c20-19(21)23-10-4-9-22-17(26)15-11-30-16-8-7-14(18(27)25(15)16)24-31(28,29)12-13-5-2-1-3-6-13/h1-3,5-6,14-16,24H,4,7-12H2,(H,22,26)(H4,20,21,23)/t14-,15+,16+/m1/s1	5-OXO-6-PHENYLMETHANESULFONYLAMINO-HEXAHYDRO-THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID (3-GUANIDINO-PROPYL)-AMIDE	(3R,6R,8aS)-6-[(benzylsulfonyl)amino]-N-(3-carbamimidamidopropyl)-5-oxohexahydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide	[H]\\N=C(\\N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]1([H])N2C(=O)[C@]([H])(N([H])S(=O)(=O)C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])C([H])([H])[C@]2([H])SC1([H])[H]		chebi:29347	chebi:35358		pdbechem	R56;	;formula	C19H28N6O4S2
chebi:109148				3-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-3-(2-oxo-1-benzopyran-3-yl)-1-pyrazolyl]propanoic acid		C1=CC=C2C(=C1)C=C(C(=O)O2)C3=NN(C=C3C=C4C(=O)NC(=S)NC4=O)CCC(=O)O	LJKVWAWDRLURJW-UHFFFAOYSA-N	InChI=1S/C20H14N4O6S/c25-15(26)5-6-24-9-11(8-13-17(27)21-20(31)22-18(13)28)16(23-24)12-7-10-3-1-2-4-14(10)30-19(12)29/h1-4,7-9H,5-6H2,(H,25,26)(H2,21,22,27,28,31)	438.415	C20H14N4O6S				lincs	LSM-20545;	;formula	C20H14N4O6S
chebi:66899				tafluprost		452.53130	C25H34F2O5	isopropyl (5Z)-7-{(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl}hept-5-enoate	CC(C)OC(=O)CCC\\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\\C=C\\C(F)(F)COc1ccccc1	WSNODXPBBALQOF-VEJSHDCNSA-N	InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1	Zioptan	tafluprost		chebi:33308	chebi:36066		wikipedia	Tafluprost;	;kegg	D06274;	;formula	C25H34F2O5;	;cas	209860-87-7;	;patent	EP1825855;	;pmid	21491995	22049909	22654492	22399693	22499235	22583577	22310086	21423041	22669351	22606063	22107041	22690824	22695966	22275814;	;reaxys	9668502
chebi:101177				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		HWYKCLATECFWDF-FHAGJXEFSA-N	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)OC[C@H]1C)C)OC)C	InChI=1S/C26H37N3O5S/c1-6-14-29-16-19(2)25(33-5)17-28(4)26(30)23-15-21(12-13-24(23)34-18-20(29)3)27-35(31,32)22-10-8-7-9-11-22/h7-13,15,19-20,25,27H,6,14,16-18H2,1-5H3/t19-,20-,25+/m1/s1	C26H37N3O5S	503.656		chebi:24995		lincs	LSM-12546;	;formula	C26H37N3O5S
chebi:100714				2-[(2S,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C29H38N4O6S	IJWLFSVDDGQQHF-LYPIBBCQSA-N	570.702	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@H](O3)CC(=O)N[C@H]4CCN(C4)CC5=CC=CC=C5)N(C2=O)C	InChI=1S/C29H38N4O6S/c1-3-40(36,37)31-21-9-12-26-24(15-21)29(35)32(2)25-11-10-23(39-27(25)19-38-26)16-28(34)30-22-13-14-33(18-22)17-20-7-5-4-6-8-20/h4-9,12,15,22-23,25,27,31H,3,10-11,13-14,16-19H2,1-2H3,(H,30,34)/t22-,23-,25-,27+/m0/s1		chebi:35358		lincs	LSM-12088;	;formula	C29H38N4O6S
chebi:90736				very long-chain acyl-CoA(4-)		[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)*)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	C22H31N7O17P3SR	a very-long-chain acyl-CoA	790.507		chebi:58342		formula	C22H31N7O17P3SR
chebi:88118				2,3-epoxy-2,3-dihydrobenzoyl-CoA(4-)		2,3-epoxy-2,3-dihydrobenzoyl-CoA	C28H36N7O18P3S	InChI=1S/C28H40N7O18P3S/c1-28(2,22(38)25(39)31-7-6-17(36)30-8-9-57-27(40)14-4-3-5-15-20(14)50-15)11-49-56(46,47)53-55(44,45)48-10-16-21(52-54(41,42)43)19(37)26(51-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,37-38H,6-11H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t15?,16-,19-,20?,21-,22+,26-/m1/s1	2,3-epoxy-2,3-dihydrobenzoyl-coenzyme A(4-)	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=CC5C4O5)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	883.610	LPLMOOBQLPTXLP-XOADNVFSSA-J		chebi:58342		formula	C28H36N7O18P3S
chebi:521226				digitoxigenin 3-O-[beta-D-glucosyl-(1->4)-alpha-L-acofrioside]		C36H56O13	LBCSKUSUYQVKDB-DDNYXVGMSA-N	(3beta,5beta)-3-{[6-deoxy-4-O-(beta-D-glucopyranosyl)-3-O-methyl-alpha-L-mannopyranosyl]oxy}-14-hydroxycard-20(22)-enolide	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@H]1O	696.82200	InChI=1S/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23+,24+,26+,27-,28+,29+,30-,31-,32-,33-,34-,35+,36-/m0/s1	digitoxigenin 3-O-[beta-D-glucopyrananosyl-(1->4)-alpha-L-acofriopyranoside]		chebi:38092		reaxys	7846866;	;formula	C36H56O13;	;pmid	17988099
chebi:113662				1-cyclohexyl-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		UULCDSMPFJBLQO-PNLZDCPESA-N	C24H38N4O4	446.584	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C24H38N4O4/c1-16-14-28(17(2)15-29)23(30)12-18-11-20(9-10-21(18)32-22(16)13-25-3)27-24(31)26-19-7-5-4-6-8-19/h9-11,16-17,19,22,25,29H,4-8,12-15H2,1-3H3,(H2,26,27,31)/t16-,17-,22+/m0/s1		chebi:35618		lincs	LSM-25094;	;formula	C24H38N4O4
chebi:120247				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide		InChI=1S/C28H37N3O4/c32-20-26-25(30-27(33)15-18-31-16-5-2-6-17-31)14-13-24(35-26)19-28(34)29-23-11-9-22(10-12-23)21-7-3-1-4-8-21/h1,3-4,7-12,24-26,32H,2,5-6,13-20H2,(H,29,34)(H,30,33)/t24-,25-,26-/m0/s1	OVKJLPKMZNQLNH-GSDHBNRESA-N	C1CCN(CC1)CCC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	479.612	C28H37N3O4				lincs	LSM-31690;	;formula	C28H37N3O4
chebi:106365				(2R,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		RMBUYXDJUXDIKM-BXWFABGCSA-N	401.500	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@H]1CNC)[C@@H](C)CO	InChI=1S/C22H31N3O4/c1-15-13-25(16(2)14-26)21(27)18-10-17(6-9-22(28)7-4-5-8-22)11-24-20(18)29-19(15)12-23-3/h10-11,15-16,19,23,26,28H,4-5,7-8,12-14H2,1-3H3/t15-,16-,19-/m0/s1	C22H31N3O4		chebi:35618		lincs	LSM-17724;	;formula	C22H31N3O4
chebi:83464				diuron-desdimethyl		CYESCLHCWJKRKM-UHFFFAOYSA-N	205.04100	1-(3,4-dichlorophenyl)urea	NC(=O)Nc1ccc(Cl)c(Cl)c1	InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)	N-(3,4-dichlorophenyl)urea	C7H6Cl2N2O		chebi:23697		cas	2327-02-8;	;reaxys	2723039;	;formula	C7H6Cl2N2O
chebi:116386				N-(5-methyl-1,3,4-thiadiazol-2-yl)-N-phenyl-2-pyrazinecarboxamide		C14H11N5OS	WIFZSJOBRSSDAY-UHFFFAOYSA-N	CC1=NN=C(S1)N(C2=CC=CC=C2)C(=O)C3=NC=CN=C3	InChI=1S/C14H11N5OS/c1-10-17-18-14(21-10)19(11-5-3-2-4-6-11)13(20)12-9-15-7-8-16-12/h2-9H,1H3	297.337				lincs	LSM-27840;	;formula	C14H11N5OS
chebi:77870				precorrin-3B(6-)		C43H44N4O17	888.82940	C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\\C2=C\\c3[nH]c(Cc4[nH]c(c(CC([O-])=O)c4CCC([O-])=O)[C@](C)(O)[C@@]45N\\C(=C/C1=[NH+]2)[C@@H](CCC([O-])=O)[C@]4(C)CC(=O)O5)c(CCC([O-])=O)c3CC([O-])=O	precorrin-3B	KJHZYYJBHKAUHS-NXWQJPGNSA-H	InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-6/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1		chebi:59140		formula	C43H44N4O17
chebi:81593				4-Hydroxyphenyl-4-hydroxybenzoate		OQBPCYUKFSJTDU-UHFFFAOYSA-N	InChI=1S/C13H10O4/c14-10-3-1-9(2-4-10)13(16)17-12-7-5-11(15)6-8-12/h1-8,14-15H	Oc1ccc(OC(=O)c2ccc(O)cc2)cc1	230.21610	C13H10O4				kegg	C18216;	;formula	C13H10O4
chebi:102476				LSM-13826		C24H32N2O5S	460.588	UZINPKAPIFGTKL-STSQHVNTSA-N	InChI=1S/C24H32N2O5S/c1-17-13-26(18(2)15-27)24(28)22-12-8-7-11-21(22)20-10-6-5-9-19(20)16-31-23(17)14-25(3)32(4,29)30/h5-12,17-18,23,27H,13-16H2,1-4H3/t17-,18+,23+/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO				lincs	LSM-13826;	;formula	C24H32N2O5S
chebi:30945				hexafluoroferrate(4-)		F[Fe-4](F)(F)(F)(F)F	F6Fe	hexafluoridoferrate(4-)	DDVGVXFXDUQIAH-UHFFFAOYSA-H	InChI=1S/6FH.Fe/h6*1H;/q;;;;;;+2/p-6	hexafluoridoferrate(II)	[FeF6](4-)	hexafluoroferrate(4-)	169.83542				gmelin	454401;	;formula	F6Fe;	;molbase	1441
chebi:95961				N-[[(2R,3S)-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyrazinecarboxamide		InChI=1S/C26H28FN5O4/c1-16-13-32(17(2)15-33)25(34)20-10-18(19-6-4-5-7-21(19)27)11-30-24(20)36-23(16)14-31(3)26(35)22-12-28-8-9-29-22/h4-12,16-17,23,33H,13-15H2,1-3H3/t16-,17+,23-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@H](C)CO	493.531	C26H28FN5O4	YCBIAWRDDHRJGU-MFEFFIJZSA-N				lincs	LSM-7340;	;formula	C26H28FN5O4
chebi:117418				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		GERXZWRQFCUSQI-FMWRLIIDSA-N	556.605	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC(=CC=C5)F	C28H29FN2O7S	InChI=1S/C28H29FN2O7S/c1-36-20-6-3-7-22(12-20)39(34,35)31-19-8-9-25-23(11-19)24-13-21(37-26(16-32)28(24)38-25)14-27(33)30-15-17-4-2-5-18(29)10-17/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24+,26-,28-/m0/s1		chebi:35358		lincs	LSM-28867;	;formula	C28H29FN2O7S
chebi:129888				[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone		420.545	InChI=1S/C26H32N2O3/c1-31-24-14-8-5-11-19(24)15-27-22-16-28(26(30)18-9-3-2-4-10-18)21-13-7-6-12-20(21)25(22)23(27)17-29/h5-8,11-14,18,22-23,25,29H,2-4,9-10,15-17H2,1H3/t22-,23+,25+/m1/s1	C26H32N2O3	COC1=CC=CC=C1CN2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@@H]2CO)C(=O)C5CCCCC5	WTXSGWSQTIWVGJ-CUYJMHBOSA-N				lincs	LSM-41439;	;formula	C26H32N2O3
chebi:69802				6'-O-Caffeoylcatalpol		C24H28O13	[H][C@]1(O[C@H](COC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](O)[C@]3([H])O[C@]3(CO)[C@@]12[H]	524.47130	KNJZBAUYPCGTFR-UTOUBEBWSA-N	InChI=1S/C24H28O13/c25-9-24-16-11(17(29)21(24)37-24)5-6-33-22(16)36-23-20(32)19(31)18(30)14(35-23)8-34-15(28)4-2-10-1-3-12(26)13(27)7-10/h1-7,11,14,16-23,25-27,29-32H,8-9H2/b4-2+/t11-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1		chebi:24689		pmid	21568305;	;formula	C24H28O13
chebi:20659				5beta-androstane		[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CC2	5beta-androstane	C19H32	InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1	260.45738	QZLYKIGBANMMBK-DYKIIFRCSA-N		chebi:35509		beilstein	2500892;	;reaxys	2500892;	;formula	C19H32
chebi:3187				browniine		Aconitane-7,8,14-triol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, (1-alpha,6-beta,14-alpha,16-beta)-	20-ethyl-1alpha,6beta,16beta-trimethoxy-4-(methoxymethyl)aconitane-7,8,14alpha-triol	C25H41NO7	MODXUQZMEBLSJD-YAEAOFIFSA-N	Browniine	InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(32-4)24-14-9-13-15(31-3)10-23(28,17(14)18(13)27)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1	[H][C@]12C[C@]3([H])[C@]([H])([C@H]1O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC	467.59558				cas	5140-42-1;	;kegg	C08665;	;knapsack	C00001621;	;formula	C25H41NO7;	;reaxys	6491028	6772512	7832316
chebi:320055		chebi:43887		methyl beta-D-glucopyranoside		methyl beta-D-glucopyranoside	beta-d-Methylglucopyranoside	HOVAGTYPODGVJG-XUUWZHRGSA-N	InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1	Methyl hexopyranoside	194.18250	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Methyl beta-d-glucoside	C7H14O6	beta-Methylglucoside	1-O-Methyl-beta-D-glucopyranoside	Beta-methyl-d-glucoside		chebi:22798	chebi:37657		beilstein	81567;	;gmelin	408559;	;formula	C7H14O6	194.18250;	;cas	709-50-2;	;drugbank	DB01642;	;pmid	11671987	7504304	17929936	19630436
chebi:93957				2-(4-bromophenoxy)-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide		C22H16BrClN2O3	GOSPSWKLECDRSD-UHFFFAOYSA-N	471.731	InChI=1S/C22H16BrClN2O3/c1-13-17(22-26-19-11-15(24)7-10-20(19)29-22)3-2-4-18(13)25-21(27)12-28-16-8-5-14(23)6-9-16/h2-11H,12H2,1H3,(H,25,27)	CC1=C(C=CC=C1NC(=O)COC2=CC=C(C=C2)Br)C3=NC4=C(O3)C=CC(=C4)Cl				lincs	LSM-4538;	;formula	C22H16BrClN2O3
chebi:121015				2-[[2-(6-oxo-1-cyclohexa-2,4-dienylidene)-3H-1,3,4-oxadiazol-5-yl]thio]acetic acid (4-phenylmethoxyphenyl) ester		PUGZRFFYPREYQU-UHFFFAOYSA-N	C1=CC=C(C=C1)COC2=CC=C(C=C2)OC(=O)CSC3=NNC(=C4C=CC=CC4=O)O3	434.466	InChI=1S/C23H18N2O5S/c26-20-9-5-4-8-19(20)22-24-25-23(30-22)31-15-21(27)29-18-12-10-17(11-13-18)28-14-16-6-2-1-3-7-16/h1-13,24H,14-15H2	C23H18N2O5S		chebi:36054		lincs	LSM-32458;	;formula	C23H18N2O5S
chebi:51690				enaminone		enaminones		chebi:17087		formula	
chebi:29652				Neoabietal		C20H30O	InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-13,17-18H,5-11H2,1-4H3/t17-,18-,19-,20+/m0/s1	JPCTZWFFRZZTMM-LWYYNNOASA-N	286.452	Neoabietal	Neoabietinal	CC(C)=C1CC[C@H]2C(CC[C@H]3[C@@](C)(CCC[C@]23C)C=O)=C1				cas	19898-57-8;	;kegg	C11885;	;formula	C20H30O
chebi:100234				2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		397.468	InChI=1S/C22H27N3O4/c1-25(2)15-6-7-19-17(9-15)18-10-16(28-20(13-26)22(18)29-19)11-21(27)24-12-14-5-3-4-8-23-14/h3-9,16,18,20,22,26H,10-13H2,1-2H3,(H,24,27)/t16-,18-,20-,22+/m1/s1	PSRJUTPUZRNONK-ZLLBNUPZSA-N	C22H27N3O4	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=N4				lincs	LSM-11611;	;formula	C22H27N3O4
chebi:82315				3,3'-Dichlorobenzidine		253.12700	HUWXDEQWWKGHRV-UHFFFAOYSA-N	InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2	C12H10Cl2N2	Nc1ccc(cc1Cl)-c1ccc(N)c(Cl)c1				cas	91-94-1;	;kegg	C19225;	;formula	C12H10Cl2N2
chebi:41473				cytidine 5'-phosphate 2',3'-cyclic phosphate		IZJNKZMLZILGRK-XVFCMESISA-N	[H][C@]12OP(O)(=O)O[C@@]1([H])[C@@H](O[C@@H]2COP(O)(O)=O)n1ccc(N)nc1=O	pC>p	InChI=1S/C9H13N3O10P2/c10-5-1-2-12(9(13)11-5)8-7-6(21-24(17,18)22-7)4(20-8)3-19-23(14,15)16/h1-2,4,6-8H,3H2,(H,17,18)(H2,10,11,13)(H2,14,15,16)/t4-,6-,7-,8-/m1/s1	O(2'),O(3')-hydroxyphosphoryl-O(5')-phosphono-cytidine	CMP 2',3'-cyclic phosphate	Cyclo-cdp	385.16110	C9H13N3O10P2		chebi:23521	chebi:19218		cas	5511-94-4;	;pdbechem	CCC;	;reaxys	589669;	;formula	C9H13N3O10P2
chebi:90180				N-\{4-[(3-bromophenyl)amino]quinazolin-6-yl\}but-2-ynamide		EKI-785	C18H13BrN4O	InChI=1S/C18H13BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h3,5-11H,1H3,(H,22,24)(H,20,21,23)	BrC=1C=C(NC2=NC=NC3=C2C=C(NC(=O)C#CC)C=C3)C=CC1	EKB-785	CL-387,785	N-{4-[(m-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide	381.226	N-{4-[(m-bromophenyl)amino]-6-quinazolinyl}-2-butynamide	N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide	BTYYWOYVBXILOJ-UHFFFAOYSA-N	N-{4-[(3-bromophenyl)amino]-6-quinazolinyl}-2-butynamide	CL-387785		chebi:51752		cas	194423-06-8;	;pmid	16480284	11495584	10620185	10086326	22366308	16103058	10432378	15813677;	;formula	C18H13BrN4O;	;reaxys	9076651
chebi:116076				4-(2-imidazo[1,2-a]pyridinylmethoxy)benzaldehyde		InChI=1S/C15H12N2O2/c18-10-12-4-6-14(7-5-12)19-11-13-9-17-8-2-1-3-15(17)16-13/h1-10H,11H2	DJDDDYGGKVCWQO-UHFFFAOYSA-N	252.269	C15H12N2O2	C1=CC2=NC(=CN2C=C1)COC3=CC=C(C=C3)C=O				lincs	LSM-27532;	;formula	C15H12N2O2
chebi:6404				Leiokinine A		InChI=1S/C14H17NO2/c1-4-7-12-14(17-3)13(16)10-8-5-6-9-11(10)15(12)2/h5-6,8-9H,4,7H2,1-3H3	CCCc1c(OC)c(=O)c2ccccc2n1C	C14H17NO2	231.291	GEGKYZYCKNLWLI-UHFFFAOYSA-N	Leiokinine A				cas	132587-63-4;	;kegg	C10703;	;knapsack	C00002178;	;formula	C14H17NO2
chebi:1217				2-methylthio-1,3-benzothiazole		UTBVIMLZIRIFFR-UHFFFAOYSA-N	2-(methylsulfanyl)-1,3-benzothiazole	MTBT	2-(methylthio)benzothiazole	2-(Methylmercapto)benzothiazole	2-Methylthiobenzothiazole	181.27800	CSc1nc2ccccc2s1	InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3	C8H7NS2		chebi:86315		beilstein	122357;	;kegg	C10910;	;formula	C8H7NS2;	;cas	615-22-5;	;pmid	15595654	18568896	15750776	3381542	20692014	15497849	22286078	10960915	21590714	18409609	11778869	15952387;	;reaxys	122357
chebi:37933				4aH-phenothiazine		InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,11H	199.27260	4aH-phenothiazine	C12H9NS	UTOHXUCINHSOMQ-UHFFFAOYSA-N	S1C2C=CC=CC2=Nc2ccccc12		chebi:37932		beilstein	1211644;	;formula	C12H9NS
chebi:211				(3S)-3-isopropenyl-6-oxoheptanoate		(3S)-4-methyl-3-(3-oxobutyl)pent-4-enoate	NJOIWWRMLFSDTM-VIFPVBQESA-M	183.22430	CC(=C)[C@@H](CCC(C)=O)CC([O-])=O	InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1/t9-/m0/s1	C10H15O3	(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoate	(3S)-3-Isopropenyl-6-oxoheptanoate		chebi:64234		kegg	C11419;	;formula	C10H15O3
chebi:61955				aza fatty acyl-CoA		aza-FA-CoAs	aza-fatty acyl-coenzyme As	aza-fatty acyl-CoAs	aza-fatty acyl-coenzyme A	aza-FA-CoA		chebi:37554		
chebi:8978				SB 221284		353.364	InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23)	C16H14F3N3OS	CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F	SB 221284	OQZOXHCRSXYSPM-UHFFFAOYSA-N		chebi:46867		lincs	LSM-2316;	;kegg	C11741;	;formula	C16H14F3N3OS
chebi:88883				PC(20:3(8Z,11Z,14Z)/P-18:1(9Z))		PC aa C38:4	Lecithin	Phosphatidylcholine(20:3w6/18:1w9)	InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,25,27,38,41,45H,6-13,15,17-19,24,26,28-37,39-40,42-44H2,1-5H3/b16-14-,22-20-,23-21-,27-25-,41-38-	Phosphatidylcholine(20:3n6/18:1n9)	GPCho(20:3n6/18:1n9)	Phosphatidylcholine(38:4)	1-Homo-gamma-linolenoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphocholine	C(C(COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)O/C=C\\CCCCCC/C=C\\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	1-Homo-g-linolenoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphocholine	LBPLYVPCWJRTGP-YLKVZILBSA-N	PC(20:3w6/18:1w9)	[2-({3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	GPCho(20:3/18:1)	PC(20:3n6/18:1n9)	PC(38:4)	Phosphatidylcholine(20:3/18:1)	794.137	C46H84NO7P	GPCho(38:4)	GPCho(20:3w6/18:1w9)	PC(20:3/18:1)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08425;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO7P;	;pmid	24023812
chebi:102077				LSM-13437		CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=NC=C4)[C@@H]1N2CC5=CC=CC=C5F)CO	FKAVMSLVYBDOGB-GATIMQMVSA-N	C27H29FN4O3	InChI=1S/C27H29FN4O3/c1-2-11-30-26(34)24-20(16-33)23-15-32-22(8-7-19(27(32)35)17-9-12-29-13-10-17)25(24)31(23)14-18-5-3-4-6-21(18)28/h3-10,12-13,20,23-25,33H,2,11,14-16H2,1H3,(H,30,34)/t20-,23-,24+,25+/m1/s1	476.544				lincs	LSM-13437;	;formula	C27H29FN4O3
chebi:18147		chebi:12396	chebi:22848	chebi:10431		beta-maltose		alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose	C12H22O11	Glcalpha1-4Glcbeta	alpha-D-Glcp-(1->4)-beta-D-Glcp	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1	OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	Glca1-4Glcb	342.29648	D-Maltose	4-(alpha-D-Glucopyranosido)-alpha-glucopyranose	beta-Maltose	GUBGYTABKSRVRQ-QUYVBRFLSA-N	Maltobiose	beta-maltose	4-O-alpha-D-Glucopyranosyl-D-glucose	4-O-alpha-D-glucopyranosyl-beta-D-glucopyranose		chebi:17306		wikipedia	Maltose;	;beilstein	90844	5758727;	;kegg	C01971;	;gmelin	1617409;	;formula	C12H22O11;	;cas	69-79-4	133-99-3;	;patent	EP2045255	US2009292116	KR20090026341	CN101484460;	;reaxys	90844;	;pmid	10923783	15665241	8495446	20480118	1839610	17439666	7796915	19443021;	;metacyc	MALTOSE
chebi:105675				2-ethoxy-N-[1-(phenylmethyl)-4-piperidinyl]benzamide		338.444	CCOC1=CC=CC=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3	SGDXBYFWSPTNIN-UHFFFAOYSA-N	InChI=1S/C21H26N2O2/c1-2-25-20-11-7-6-10-19(20)21(24)22-18-12-14-23(15-13-18)16-17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3,(H,22,24)	C21H26N2O2				lincs	LSM-17038;	;formula	C21H26N2O2
chebi:47934				beta-D-glucosyl-(1->4)-alpha-D-mannose		C12H22O11	GUBGYTABKSRVRQ-GYTUWWIQSA-N	342.29648	beta-D-glucopyranosyl-(1->4)-alpha-D-mannopyranose	4-O-beta-D-glucopyranosyl-alpha-D-mannopyranose	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11+,12+/m1/s1		chebi:47931		beilstein	90837;	;formula	C12H22O11
chebi:18354		chebi:18652	chebi:11470	chebi:311		(R)-2-hydroxypropyl-CoM		C5H12O4S2	(R)-2-Hydroxypropyl-CoM	C[C@@H](O)CSCCS(O)(=O)=O	InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m1/s1	2-(R)-Hydroxypropyl-CoM	(R)-2-hydroxypropyl-CoM	200.27838	2-(R)-hydroxypropyl-CoM	QWNJCCLFGYAGRK-RXMQYKEDSA-N	2-{[(2R)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid		chebi:24744		um-bbd_compid	c0784;	;kegg	C11496;	;formula	C5H12O4S2
chebi:79582				17beta-Hydroxy-3-methoxyestra-1,3,5(10)-triene-17-carbonitrile		311.41800	InChI=1S/C20H25NO2/c1-19-9-7-16-15-6-4-14(23-2)11-13(15)3-5-17(16)18(19)8-10-20(19,22)12-21/h4,6,11,16-18,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20-/m1/s1	C20H25NO2	COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#N)[C@@H]3CCc2c1	JLKBXDGMZFCRPY-SWBPCFCJSA-N				kegg	C15062;	;formula	C20H25NO2
chebi:105029				9-methoxy-6-[(4-methoxyphenyl)methyl]indolo[3,2-b]quinoxaline		COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)OC)C4=NC5=CC=CC=C5N=C42	HSNHWHFAPQSSTR-UHFFFAOYSA-N	InChI=1S/C23H19N3O2/c1-27-16-9-7-15(8-10-16)14-26-21-12-11-17(28-2)13-18(21)22-23(26)25-20-6-4-3-5-19(20)24-22/h3-13H,14H2,1-2H3	369.417	C23H19N3O2				lincs	LSM-16392;	;formula	C23H19N3O2
chebi:66143				kempopeptin B		N-[(2S,5S,8S,11R,12S,15S,18R,21R)-15-(4-aminobutyl)-5-(3-bromo-4-methoxybenzyl)-2-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]-N(2)-butanoyl-L-valinamide	InChI=1S/C46H73BrN8O11/c1-11-15-34(56)51-36(24(3)4)42(60)53-38-27(8)66-46(64)37(25(5)6)52-41(59)32(23-28-17-19-33(65-10)29(47)22-28)54(9)45(63)39(26(7)12-2)55-35(57)20-18-31(44(55)62)50-40(58)30(49-43(38)61)16-13-14-21-48/h17,19,22,24-27,30-32,35-39,57H,11-16,18,20-21,23,48H2,1-10H3,(H,49,61)(H,50,58)(H,51,56)(H,52,59)(H,53,60)/t26-,27-,30+,31-,32+,35-,36+,37+,38+,39+/m1/s1	C46H73BrN8O11	994.02300	[H][C@@]12CC[C@@H](O)N(C1=O)[C@@]([H])([C@H](C)CC)C(=O)N(C)[C@@H](Cc1ccc(OC)c(Br)c1)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CCC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N2	BESCRSMOIPNLKZ-BZKFFGQOSA-N		chebi:35213		pmid	18693761;	;formula	C46H73BrN8O11;	;reaxys	19205156
chebi:126514				LSM-38078		C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC	KKWAEGUSNQIREC-PZMMLYQQSA-N	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20+,21-,22-/m1/s1	473.563		chebi:24995		lincs	LSM-38078;	;formula	C25H35N3O6
chebi:86315		chebi:25260		methyl sulfide		CS[*]	a methyl thioether	CH3SR	methyl thioethers	methyl thioether	methyl sulfides		chebi:16385		metacyc	Methyl-thioethers;	;formula	CH3SR
chebi:102636				LSM-13983		InChI=1S/C25H32N2O4/c1-17-13-27(18(2)15-28)25(30)23-12-8-7-11-22(23)21-10-6-5-9-20(21)16-31-24(17)14-26(4)19(3)29/h5-12,17-18,24,28H,13-16H2,1-4H3/t17-,18-,24+/m0/s1	C25H32N2O4	424.534	PBZGESVUNIXUSB-LLJLJFOGSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C)[C@@H](C)CO				lincs	LSM-13983;	;formula	C25H32N2O4
chebi:108585				(2R,3S)-2-(3,4-dimethoxyphenyl)-8-iodo-5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-3-ol		472.272	C19H21IO6	COC1=C(C=C(C=C1)[C@@H]2[C@H](CC3=C(O2)C(=C(C=C3OC)OC)I)O)OC	VTUMIISWLFIURS-KPZWWZAWSA-N	InChI=1S/C19H21IO6/c1-22-13-6-5-10(7-15(13)24-3)18-12(21)8-11-14(23-2)9-16(25-4)17(20)19(11)26-18/h5-7,9,12,18,21H,8H2,1-4H3/t12-,18+/m0/s1				lincs	LSM-19961;	;formula	C19H21IO6
chebi:108361				1-(1,3-benzodioxol-5-yl)-3-(5-tert-butyl-2-methoxyphenyl)urea		C19H22N2O4	InChI=1S/C19H22N2O4/c1-19(2,3)12-5-7-15(23-4)14(9-12)21-18(22)20-13-6-8-16-17(10-13)25-11-24-16/h5-10H,11H2,1-4H3,(H2,20,21,22)	342.390	CC(C)(C)C1=CC(=C(C=C1)OC)NC(=O)NC2=CC3=C(C=C2)OCO3	GEAMHMBWFNQRTB-UHFFFAOYSA-N				lincs	LSM-19737;	;formula	C19H22N2O4
chebi:96868				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-2-phenylacetamide		C24H35N5O4	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CC3=CC=CC=C3)[C@H](C)CO	InChI=1S/C24H35N5O4/c1-18-14-28(19(2)16-30)23(31)10-7-11-29-21(13-25-26-29)17-33-22(18)15-27(3)24(32)12-20-8-5-4-6-9-20/h4-6,8-9,13,18-19,22,30H,7,10-12,14-17H2,1-3H3/t18-,19-,22-/m1/s1	MESWQEBVROHANN-WOIUINJBSA-N	457.567		chebi:24995		lincs	LSM-8247;	;formula	C24H35N5O4
chebi:32369				undecanoate		n-undecanoate	CCCCCCCCCCC([O-])=O	hendecanoate	n-undecoate	undecanoate	C11H21O2	n-undecylate	undecylate	CH3-[CH2]9-COO(-)	InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/p-1	ZDPHROOEEOARMN-UHFFFAOYSA-M	undecoate	185.28324	1-decanecarboxylate		chebi:59558	chebi:58954		beilstein	3904444;	;gmelin	331364;	;formula	C11H21O2;	;pmid	7711892	1619029	18852533
chebi:5339				Gerrardine		C11H19NO2S4	Gerrardine	InChI=1S/C11H19NO2S4/c1-12-6(10-8(13)4-15-17-10)2-3-7(12)11-9(14)5-16-18-11/h6-11,13-14H,2-5H2,1H3/t6-,7-,8+,9+,10+,11+/m1/s1	CN1[C@H](CC[C@@H]1C1SSC[C@@H]1O)C1SSC[C@@H]1O	325.539	BEZBZIDWLUURMB-VCACHIOZSA-N				cas	14022-19-6;	;kegg	C10147;	;knapsack	C00002041;	;formula	C11H19NO2S4
chebi:77423				escitalopram hydrobromide		escitalopram.HBr	405.30400	3-[(1S)-5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium bromide	(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide	InChI=1S/C20H21FN2O.BrH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;/h4-9,12H,3,10-11,14H2,1-2H3;1H/t20-;/m0./s1	escitalopram HBr	C20H22BrFN2O	Br.CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1	WIHMBLDNRMIGDW-BDQAORGHSA-N	(S)-citalopram hydrobromide				patent	WO2004056791	US2005137255	EP1578738;	;reaxys	11324772;	;formula	C20H22BrFN2O
chebi:17180		chebi:11837	chebi:20082	chebi:14425		3-hydroxypyruvate		HHDDCCUIIUWNGJ-UHFFFAOYSA-M	OCC(=O)C([O-])=O	103.05352	3-hydroxypyruvate	C3H3O4	3-hydroxy-2-oxopropanoate	InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)/p-1		chebi:36059		beilstein	3904014;	;kegg	C00168;	;reaxys	3904014;	;formula	C3H3O4;	;metacyc	OH-PYR
chebi:3494				Cefoperazone sodium		667.652	C25H26N9O8S2.Na	[Na+].CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(CSc4nnnn4C)=C(N3C2=O)C([O-])=O)c2ccc(O)cc2)C(=O)C1=O	Cefoperazone sodium	NCFTXMQPRQZFMZ-WERGMSTESA-M	InChI=1S/C25H27N9O8S2.Na/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2;/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41);/q;+1/p-1/t15-,16-,22-;/m1./s1				cas	62893-20-3;	;kegg	D00918	C08112;	;formula	C25H26N9O8S2.Na
chebi:6077				Ivalin		OVIILQQKQPCQTF-GGAZOKNXSA-N	C15H20O3	Ivalin	InChI=1S/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13+,15+/m0/s1	248.318	C[C@@]12C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]1C(=C)C[C@H](O)C2				cas	5938-03-4;	;kegg	C09488;	;knapsack	C00003310;	;formula	C15H20O3
chebi:107451				2-[5-[2-(3-methyl-2-thiazolidinylidene)ethylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]acetic acid		InChI=1S/C11H12N2O3S3/c1-12-4-5-18-8(12)3-2-7-10(16)13(6-9(14)15)11(17)19-7/h2-3H,4-6H2,1H3,(H,14,15)	C11H12N2O3S3	CN1CCSC1=CC=C2C(=O)N(C(=S)S2)CC(=O)O	AMSAICQWZZDCEM-UHFFFAOYSA-N	316.423				lincs	LSM-18806;	;formula	C11H12N2O3S3
chebi:80872				Nigakilactone E		CO[C@@H]1[C@@H](OC(C)=O)[C@H]2[C@@]3(C)[C@@H](C[C@H]4[C@H](C)C=C(OC)C(=O)[C@]24C)OC(=O)C[C@H]3[C@]1(C)O	InChI=1S/C24H34O8/c1-11-8-14(29-6)20(27)22(3)13(11)9-16-23(4)15(10-17(26)32-16)24(5,28)21(30-7)18(19(22)23)31-12(2)25/h8,11,13,15-16,18-19,21,28H,9-10H2,1-7H3/t11-,13+,15-,16-,18+,19-,21-,22+,23-,24+/m1/s1	450.52200	ISYHXQAQWVPQKA-SNPVAWBPSA-N	C24H34O8				cas	28360-79-4;	;kegg	C17030;	;formula	C24H34O8
chebi:88130				N-glycoloyl-D-glucosamine 6-phosphate		317.187	2-deoxy-2-(2-hydroxyacetamido)-6-O-phosphono-D-glucopyranose	VKPOEZPMXKUZBS-ZQLGFOCFSA-N	C8H16NO10P	InChI=1S/C8H16NO10P/c10-1-4(11)9-5-7(13)6(12)3(19-8(5)14)2-18-20(15,16)17/h3,5-8,10,12-14H,1-2H2,(H,9,11)(H2,15,16,17)/t3-,5-,6-,7-,8?/m1/s1	C1(O[C@@H]([C@H]([C@@H]([C@H]1NC(CO)=O)O)O)COP(O)(=O)O)O	N-(2-hydroxyacetyl)-D-glucosamine 6-phosphate				formula	C8H16NO10P
chebi:68734				chaetoglobosin B		InChI=1S/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-14,16-17,23,25,28-30,33,37-38H,8,15H2,1-4H3,(H,34,39)/b10-7+,13-12+,18-14+/t17-,23-,25-,28-,29+,30+,32+/m0/s1	VUEFRYQBOMQOMV-MLXGBZTESA-N	C32H36N2O5	C[C@H]1C\\C=C\\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)\\C=C\\C(=O)[C@H](O)\\C(C)=C\\1	(3S,3aR,6S,6aR,7E,10S,11E,13R,15E,17aR)-6,13-dihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-2,3,3a,6,6a,9,10,13-octahydro-1H-cyclotrideca[d]isoindole-1,14,17-trione	528.63860				chemspider	10406713;	;pmid	15497948;	;formula	C32H36N2O5;	;reaxys	5787084
chebi:4818				Eremophilenolide		AEQDXSFIHGWHDV-XPGAZNKBSA-N	C15H22O2	234.335	InChI=1S/C15H22O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h9,11,13H,4-8H2,1-3H3/t9-,11+,13-,15+/m0/s1	Eremophilenolide	C[C@H]1CCC[C@@H]2C[C@@H]3OC(=O)C(C)=C3C[C@]12C		chebi:37667		cas	4871-90-3;	;kegg	C09409;	;knapsack	C00003259;	;formula	C15H22O2
chebi:114244				benzoic acid [[1-(4-nitrophenyl)-4-piperidinylidene]amino] ester		CQIDFIGQOYTEDL-UHFFFAOYSA-N	C18H17N3O4	C1CN(CCC1=NOC(=O)C2=CC=CC=C2)C3=CC=C(C=C3)[N+](=O)[O-]	InChI=1S/C18H17N3O4/c22-18(14-4-2-1-3-5-14)25-19-15-10-12-20(13-11-15)16-6-8-17(9-7-16)21(23)24/h1-9H,10-13H2	339.346				lincs	LSM-25705;	;formula	C18H17N3O4
chebi:29544				Avermectin B2b aglycone		CZMBJLNTFCNLGQ-QJEXIZKGSA-N	588.730	CC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(C)\\[C@@H](O)[C@@H](C)\\C=C\\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C	Avermectin B2b aglycone	C33H48O9	InChI=1S/C33H48O9/c1-17(2)29-21(6)26(34)15-32(42-29)14-24-13-23(41-32)11-10-19(4)27(35)18(3)8-7-9-22-16-39-30-28(36)20(5)12-25(31(37)40-24)33(22,30)38/h7-10,12,17-18,21,23-30,34-36,38H,11,13-16H2,1-6H3/b8-7+,19-10+,22-9+/t18-,21-,23+,24-,25-,26-,27-,28+,29+,30+,32-,33+/m0/s1				kegg	C11955;	;formula	C33H48O9
chebi:64925				4beta-methylzymosterol-4alpha-carboxylate		4alpha-carboxyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol	InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1	C29H45O3	441.66580	4beta-methylzymosterol-4alpha-carboxylate(1-)	3beta-hydroxy-4-methyl-5alpha-cholesta-8,24-diene-4alpha-carboxylate	[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C([O-])=O)[C@]1([H])CC3)[C@H](C)CCC=C(C)C	4alpha-carboxylato-4beta-methyl-zymosterol	MYWAIWDQTCHPTH-LJAIZBFVSA-M	(3beta,4alpha,5alpha)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylate		chebi:50160		formula	C29H45O3
chebi:78198				1-(alk-1-enyl)-2-acyl-glycero-3-phosphoethanolamine zwitterion		1-(alk-1-enyl)-2-acyl-glycero-3-phosphoethanolamine	[NH3+]CCOP([O-])(=O)OCC(COC=C[*])OC([*])=O	C8H14NO7PR2		chebi:72823		formula	C8H14NO7PR2
chebi:109937				1-[[(2S,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		548.555	C27H31F3N4O5	InChI=1S/C27H31F3N4O5/c1-16-13-34(17(2)15-35)25(37)22-11-19(6-5-18(3)36)12-31-24(22)39-23(16)14-33(4)26(38)32-21-9-7-20(8-10-21)27(28,29)30/h7-12,16-18,23,35-36H,13-15H2,1-4H3,(H,32,38)/t16-,17+,18-,23-/m1/s1	JSXDBGGCWARADO-OIMFZILRSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO				lincs	LSM-21364;	;formula	C27H31F3N4O5
chebi:58683				3-sulfonatolactate(2-)		OC(CS([O-])(=O)=O)C([O-])=O	CQQGIWJSICOUON-UHFFFAOYSA-L	168.12500	C3H4O6S	2-hydroxy-3-sulfonatopropanoate	InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2		chebi:33554	chebi:36059		formula	C3H4O6S
chebi:69801				minecoside		InChI=1S/C25H30O13/c1-33-14-4-2-11(8-13(14)28)3-5-16(29)36-21-12-6-7-34-23(17(12)25(10-27)22(21)38-25)37-24-20(32)19(31)18(30)15(9-26)35-24/h2-8,12,15,17-24,26-28,30-32H,9-10H2,1H3/b5-3+/t12-,15-,17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](OC(=O)\\C=C\\c3ccc(OC)c(O)c3)[C@]3([H])O[C@]3(CO)[C@@]12[H]	LRHHPZILMPIMIY-GGKKSNITSA-N	C25H30O13	538.49790	(1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl (2E)-3-(3-hydroxy-4-methoxyphenyl)acrylate		chebi:24689		pmid	21568305;	;formula	C25H30O13
chebi:89330				PG(18:3(6Z,9Z,12Z)/18:1(11Z))		Phosphatidylglycerol(18:3n6/18:1n7)	771.014	InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,23,25,39-40,43-44H,3-10,12,15,18,20-22,24,26-38H2,1-2H3,(H,47,48)/b13-11-,16-14-,19-17-,25-23-/t39-,40+/m0/s1	Phosphatidylglycerol(18:3w6/18:1w7)	1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phospho-(1'-glycerol)	GPG(36:4)	PG(18:3n6/18:1n7)	1-gamma-Linolenoyl-2-vaccenoyl-sn-glycero-3-phosphoglycerol	GPG(18:3w6/18:1w7)	GPG(18:3n6/18:1n7)	PG(18:3/18:1)	C42H75O10P	PDVQNXBAJRBGOS-PCIHCSGPSA-N	Phosphatidylglycerol(18:3/18:1)	Phosphatidylglycerol(36:4)	PG(36:4)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid	1-g-Linolenoyl-2-vaccenoyl-sn-glycero-3-phosphoglycerol	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	PG(18:3w6/18:1w7)	GPG(18:3/18:1)		chebi:17517		hmdb	HMDB10663;	;pmid	20671299;	;formula	C42H75O10P
chebi:125213				benzenecarbothioic acid S-(5-quinolinyl) ester		InChI=1S/C16H11NOS/c18-16(12-6-2-1-3-7-12)19-15-10-4-9-14-13(15)8-5-11-17-14/h1-11H	C1=CC=C(C=C1)C(=O)SC2=CC=CC3=C2C=CC=N3	KYHBLDMJXVGVKJ-UHFFFAOYSA-N	265.331	C16H11NOS				lincs	LSM-36681;	;formula	C16H11NOS
chebi:27624		chebi:8506	chebi:26316		prostaglandin B1		(13E,15S)-15-hydroxy-9-oxoprosta-8(12),13-dien-1-oic acid	YBHMPNRDOVPQIN-VSOYFRJCSA-N	C20H32O4	336.46568	InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1	PGB1	Prostaglandin B1	CCCCC[C@H](O)\\C=C\\C1=C(CCCCCCC(O)=O)C(=O)CC1		chebi:26335		cas	13345-51-2;	;kegg	C00959;	;formula	C20H32O4;	;lipid_maps_instance	LMFA03010131
chebi:51317				1-vinylaziridine		C4H7N	1-ethenylaziridine	N-Vinylaziridine	VZNJDNKFUXILTJ-UHFFFAOYSA-N	69.10512	InChI=1S/C4H7N/c1-2-5-3-4-5/h2H,1,3-4H2	N-Vinylethyleneimine	N-Vinylethylenimine	C=CN1CC1		chebi:51319		cas	5628-99-9;	;beilstein	6473885;	;reaxys	6473885;	;formula	C4H7N
chebi:67761				Illicidione B		CC(C)(O)[C@H]1C[C@@]2(O)C=C(CC=C)C(=O)C(CC3=C4O[C@H](C[C@@]4(O)C=C(CC=C)C3=O)C(C)(C)O)=C2O1	512.59130	C29H36O8	AVMQANMZZMKFSS-SKZNYKRCSA-N	InChI=1S/C29H36O8/c1-7-9-16-12-28(34)14-20(26(3,4)32)36-24(28)18(22(16)30)11-19-23(31)17(10-8-2)13-29(35)15-21(27(5,6)33)37-25(19)29/h7-8,12-13,20-21,32-35H,1-2,9-11,14-15H2,3-6H3/t20-,21-,28+,29+/m1/s1				pmid	21524101;	;formula	C29H36O8
chebi:52628				beryllium-9		beryllium-9	ATBAMAFKBVZNFJ-IGMARMGPSA-N	(9)4Be	9.01218	Be	InChI=1S/Be/i1+0	[9Be]	(9)Be		chebi:33783		formula	Be
chebi:48986				4-methylquinolin-2(1H)-one		Cc1cc(=O)[nH]c2ccccc12	C10H9NO	159.18460	APLVPBUBDFWWAD-UHFFFAOYSA-N	4-methylquinolin-2(1H)-one	4-methyl-2-quinolone	2(1H)-Lepidinone	InChI=1S/C10H9NO/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,11,12)				beilstein	1525906;	;cas	607-66-9;	;reaxys	1525906;	;formula	C10H9NO
chebi:91609				(13S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one		VWAUPFMBXBWEQY-JSRAGOMMSA-N	310.431	C21H26O2	InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18?,19?,20-,21-/m0/s1	C[C@]12C=CC3=C4CCC(=O)C=C4CCC3C1CC[C@]2(CC=C)O				lincs	LSM-1424;	;formula	C21H26O2
chebi:102817				N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]acetamide		C1C[C@H]([C@H](O[C@H]1CC(=O)NCC2=CC(=CC=C2)F)CO)NC(=O)CN3CCOCC3	InChI=1S/C21H30FN3O5/c22-16-3-1-2-15(10-16)12-23-20(27)11-17-4-5-18(19(14-26)30-17)24-21(28)13-25-6-8-29-9-7-25/h1-3,10,17-19,26H,4-9,11-14H2,(H,23,27)(H,24,28)/t17-,18-,19-/m1/s1	ZEQYNXCYKJRRAG-GUDVDZBRSA-N	C21H30FN3O5	423.479		chebi:22475		lincs	LSM-14163;	;formula	C21H30FN3O5
chebi:28999		chebi:21499	chebi:7108		N-acetyl-9-O-acetylneuraminate		N,9-O-Diacetylneuraminate	InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/p-1/t7-,8+,9+,10+,11+,13-/m0/s1	C13H20NO10	NYWZBRWKDRMPAS-GRRZBWEESA-M	N-acetyl-9-O-acetylneuraminate	350.29864	5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate	N-Acetyl-9-O-acetylneuraminate	[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)COC(C)=O		chebi:29065		kegg	C04017;	;formula	C13H20NO10
chebi:94319				(3-oxo-1H-2-benzofuran-1-yl) (2S,5S,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate		SOROUYSPFADXSN-NXTKQQBESA-N	C24H23N3O6S	CC1([C@@H](N2[C@@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OC4C5=CC=CC=C5C(=O)O4)C	InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20+,23?/m1/s1	481.523		chebi:17334		lincs	LSM-4962;	;formula	C24H23N3O6S
chebi:119017				2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-N-(2-pyridin-4-ylethyl)acetamide		ZJAQJJRCHWWGEL-GUDVDZBRSA-N	C21H32N4O5	C1C[C@H]([C@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)CN3CCOCC3	420.503	InChI=1S/C21H32N4O5/c26-15-19-18(24-21(28)14-25-9-11-29-12-10-25)2-1-17(30-19)13-20(27)23-8-5-16-3-6-22-7-4-16/h3-4,6-7,17-19,26H,1-2,5,8-15H2,(H,23,27)(H,24,28)/t17-,18-,19-/m1/s1		chebi:22475		lincs	LSM-30466;	;formula	C21H32N4O5
chebi:94433				1-(2-methyl-5-nitro-1-imidazolyl)-2-propanol		C7H11N3O3	KPQZUUQMTUIKBP-UHFFFAOYSA-N	CC1=NC=C(N1CC(C)O)[N+](=O)[O-]	185.181	InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3				lincs	LSM-5131;	;formula	C7H11N3O3
chebi:71372				N-(2-hydroxyoctadecanoyl)-15-methylhexadecasphing-4-enine		567.92670	N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]-2-hydroxyoctadecanamide	CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	C35H69NO4	CSYRWJFOQBCJPQ-SMEUEHLRSA-N	InChI=1S/C35H69NO4/c1-4-5-6-7-8-9-10-11-12-13-16-20-23-26-29-34(39)35(40)36-32(30-37)33(38)28-25-22-19-17-14-15-18-21-24-27-31(2)3/h25,28,31-34,37-39H,4-24,26-27,29-30H2,1-3H3,(H,36,40)/b28-25+/t32-,33+,34?/m0/s1		chebi:70846		formula	C35H69NO4
chebi:20764				7'-hydroxyabscisic acid		(2Z,4E)-5-[1-hydroxy-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid	CC(\\C=C\\C1(O)C(CO)=CC(=O)CC1(C)C)=C\\C(O)=O	ZGHRCSAIMSBFLK-IGTFLHFFSA-N	(+-)-7'-hydroxyabscisic acid	C15H20O5	InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(9-16)7-12(17)8-14(15,2)3/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6-	280.31630		chebi:15734	chebi:35871	chebi:26878		reaxys	4355109;	;formula	C15H20O5
chebi:19751				trans-2-oxohex-4-enoate		C\\C=C\\CC(=O)C([O-])=O	InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1/b3-2+	(4E)-2-oxohex-4-enoate	XGNKMQBCAVIQOR-NSCUHMNNSA-M	127.11798	(E)-2-oxo-4-hexenoate	2-oxohex-trans-4-enoate	C6H7O3		chebi:38351		um-bbd_compid	c0205;	;formula	C6H7O3
chebi:78430				1,2-diacyl-3-(3-O-sulfo-beta-D-galactosyl)glycerol(1-)		C11H15O13SR2	3-O-sulfo-beta-D-galactosyl-diacylglycerol	3-O-beta-D-galactosyl-diacylglycerol sulfate (1-)	OC[C@H]1O[C@@H](OCC(COC([*])=O)OC([*])=O)[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H]1O		chebi:58958		pmid	8830034;	;formula	C11H15O13SR2
chebi:94068				4-(1,3-dioxo-2-isoindolyl)-N-(2-hydroxyethyl)benzamide		310.305	InChI=1S/C17H14N2O4/c20-10-9-18-15(21)11-5-7-12(8-6-11)19-16(22)13-3-1-2-4-14(13)17(19)23/h1-8,20H,9-10H2,(H,18,21)	C1=CC=C2C(=C1)C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)NCCO	C17H14N2O4	VFUBYRKVTAMKPI-UHFFFAOYSA-N		chebi:82851		lincs	LSM-4670;	;formula	C17H14N2O4
chebi:115785				N-[(4S,7S,8S)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H33N3O5/c1-17-14-29(25(31)20-9-7-6-8-10-20)18(2)16-34-23-12-11-21(27-19(3)30)13-22(23)26(32)28(4)15-24(17)33-5/h6-13,17-18,24H,14-16H2,1-5H3,(H,27,30)/t17-,18-,24+/m0/s1	GLPQOGXKNQYMAV-LLJLJFOGSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3	467.558	C26H33N3O5		chebi:24995		lincs	LSM-27242;	;formula	C26H33N3O5
chebi:106934				N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		C30H45N3O6S	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3	InChI=1S/C30H45N3O6S/c1-22-19-33(23(2)21-34)30(35)27-18-25(31(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-32(6)40(36,37)26-13-8-7-9-14-26/h7-9,13-16,18,22-24,29,34H,10-12,17,19-21H2,1-6H3/t22-,23-,24-,29-/m0/s1	575.762	GPFIDTWNGXWRJK-UITIVDIESA-N		chebi:24995		lincs	LSM-18288;	;formula	C30H45N3O6S
chebi:4815				Eremanthin		InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h4,11-14H,2-3,5-7H2,1H3/t11-,12-,13-,14-/m0/s1	Eremanthin	230.303	CC1=CC[C@@H]2[C@H](OC(=O)C2=C)[C@@H]2[C@H]1CCC2=C	BWRZDLYJNURUHS-XUXIUFHCSA-N	C15H18O2		chebi:37667		cas	37936-58-6;	;kegg	C09406;	;knapsack	C00003256;	;formula	C15H18O2
chebi:3159				botrydial		C17H26O5	(1S,3aR,4S,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyloctahydro-1H-inden-4-yl acetate	[H][C@@]12[C@H](C[C@@H](C)[C@H](C=O)[C@]1(O)[C@](C)(CC2(C)C)C=O)OC(C)=O	botrydial	InChI=1S/C17H26O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h7,9-10,12-14,21H,6,8H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1	310.38534	Botrydial	SJFIYVCSGNWVPJ-GKKOWQTJSA-N		chebi:38124		beilstein	2058987;	;kegg	C09622;	;formula	C17H26O5;	;lipid_maps_instance	LMPR0103640001;	;cas	54986-75-3;	;knapsack	C00003104
chebi:62662				beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-D-Gal-ol		InChI=1S/C20H37NO16/c1-6(25)21-11-15(31)18(37-20-17(33)16(32)14(30)9(3-23)35-20)10(4-24)36-19(11)34-5-8(27)13(29)12(28)7(26)2-22/h7-20,22-24,26-33H,2-5H2,1H3,(H,21,25)/t7-,8+,9+,10+,11+,12+,13-,14-,15+,16-,17+,18+,19+,20-/m0/s1	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-galactitol	C20H37NO16	547.50490	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	beta-D-Galp-(1->4)-beta-D-GlpcNAc-(1->6)-D-Gal-ol	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-D-galactitol	WOXIFCQJUTXPKT-XKTMXJHTSA-N				pmid	4112563;	;formula	C20H37NO16
chebi:124702				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-tetrazolyl)acetamide		InChI=1S/C28H34F3N7O4/c1-18-12-38(19(2)16-39)27(41)11-21-10-23(33-26(40)15-37-17-32-34-35-37)8-9-24(21)42-25(18)14-36(3)13-20-4-6-22(7-5-20)28(29,30)31/h4-10,17-19,25,39H,11-16H2,1-3H3,(H,33,40)/t18-,19-,25-/m0/s1	RGXHKJAVIOAWHC-MHPIHPPYSA-N	C28H34F3N7O4	589.610	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-36144;	;formula	C28H34F3N7O4
chebi:111878				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide		458.551	InChI=1S/C24H34N4O5/c1-6-11-28-13-16(2)22(31-5)14-27(4)24(30)19-12-18(7-8-20(19)32-15-17(28)3)26-23(29)21-9-10-25-33-21/h7-10,12,16-17,22H,6,11,13-15H2,1-5H3,(H,26,29)/t16-,17-,22+/m0/s1	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NO3)OC[C@@H]1C)C)OC)C	C24H34N4O5	UNFXJBAXVUFMAS-PNLZDCPESA-N		chebi:24995		lincs	LSM-23291;	;formula	C24H34N4O5
chebi:88740				CE(24:0)		Cholesterol Ester(24:0)	(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl tetracosanoate	1-Lignoceroyl-cholesterol	Cholesterol 1-lignoceroic acid	Cholesterol 1-lignoceroate	24:0 Cholesterol ester	Cholesterol 1-tetracosanoate	Cholesterol Ester(24:0/0:0)	Cholesteryl 1-lignoceroate	737.277	AMUHTLRUMQYZJF-HVZUPDIGSA-N	InChI=1S/C51H92O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h32,41-42,44-48H,7-31,33-40H2,1-6H3/t42-,44+,45?,46?,47?,48?,50+,51-/m1/s1	Cholesterol 1-tetracosanoic acid	CE(24:0/0:0)	O([C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(=O)CCCCCCCCCCCCCCCCCCCCCCC	C51H92O2	Cholesteryl 1-lignoceroic acid	Cholesteryl 1-tetracosanoic acid	Cholesteryl 1-tetracosanoate		chebi:17002		hmdb	HMDB10376;	;pmid	21359215;	;formula	C51H92O2
chebi:99899				N-[2-[(2R,5R,6S)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-1,3-benzodioxole-5-carboxamide		C22H25ClN2O7S	496.963	WVRHSCPXBJSNMQ-HGHGUNKESA-N	InChI=1S/C22H25ClN2O7S/c23-15-2-5-17(6-3-15)33(28,29)25-18-7-4-16(32-21(18)12-26)9-10-24-22(27)14-1-8-19-20(11-14)31-13-30-19/h1-3,5-6,8,11,16,18,21,25-26H,4,7,9-10,12-13H2,(H,24,27)/t16-,18-,21-/m1/s1	C1C[C@H]([C@H](O[C@H]1CCNC(=O)C2=CC3=C(C=C2)OCO3)CO)NS(=O)(=O)C4=CC=C(C=C4)Cl				lincs	LSM-11278;	;formula	C22H25ClN2O7S
chebi:10368				digitalose		C7H14O5	178.18306	6-deoxy-3-O-methyl-D-galactose	[H][C@](C)(O)[C@]([H])(O)[C@]([H])(OC)[C@@]([H])(O)C=O	InChI=1S/C7H14O5/c1-4(9)6(11)7(12-2)5(10)3-8/h3-7,9-11H,1-2H3/t4-,5+,6+,7-/m1/s1	beta-D-Digitalopyranose	MPQBLCRFUYGBHE-JRTVQGFMSA-N	Digitalose				cas	4481-08-7;	;kegg	C08235;	;knapsack	C00001116;	;formula	C7H14O5
chebi:79504				16beta-Methyl-D-homo-17a-oxa-5alpha-androstane-3,17-dione		C20H30O3	318.45040	InChI=1S/C20H30O3/c1-12-10-17-15-5-4-13-11-14(21)6-8-19(13,2)16(15)7-9-20(17,3)23-18(12)22/h12-13,15-17H,4-11H2,1-3H3/t12-,13-,15+,16-,17-,19-,20-/m0/s1	AXSURGHMUQGRLH-WTRLJETISA-N	C[C@H]1C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)OC1=O				kegg	C14980;	;formula	C20H30O3
chebi:121621				5-bromo-N-[[4-(dimethylsulfamoyl)anilino]-sulfanylidenemethyl]-2-furancarboxamide		432.315	SKWQYBPXQMMELA-UHFFFAOYSA-N	InChI=1S/C14H14BrN3O4S2/c1-18(2)24(20,21)10-5-3-9(4-6-10)16-14(23)17-13(19)11-7-8-12(15)22-11/h3-8H,1-2H3,(H2,16,17,19,23)	C14H14BrN3O4S2	CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=C(O2)Br				lincs	LSM-33064;	;formula	C14H14BrN3O4S2
chebi:114906				1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylthio]imidazole		InChI=1S/C17H13F3N2S/c18-17(19,20)14-8-6-13(7-9-14)12-23-16-21-10-11-22(16)15-4-2-1-3-5-15/h1-11H,12H2	334.360	C17H13F3N2S	C1=CC=C(C=C1)N2C=CN=C2SCC3=CC=C(C=C3)C(F)(F)F	BLFXIQOXFXUXCT-UHFFFAOYSA-N				lincs	LSM-26369;	;formula	C17H13F3N2S
chebi:119699				N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridinecarboxamide		UWPUNYQEQGJQBN-IPVFLDMMSA-N	523.646	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)C(=O)C4=CC=CC=N4)[C@H](C)CO	C28H33N3O5S	InChI=1S/C28H33N3O5S/c1-19-9-5-6-10-23(19)22-12-13-27-25(15-22)36-26(17-30(4)28(33)24-11-7-8-14-29-24)20(2)16-31(21(3)18-32)37(27,34)35/h5-15,20-21,26,32H,16-18H2,1-4H3/t20-,21-,26-/m1/s1		chebi:25529		lincs	LSM-31144;	;formula	C28H33N3O5S
chebi:82520				Estradiol mustard		Oestradiol mustard	C42H50Cl4N2O4	InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3/t36-,37-,38+,39+,42+/m1/s1	788.66900	C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)Cc5ccc(cc5)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OC(=O)Cc1ccc(cc1)N(CCCl)CCCl	LRSFXIJGHRPOQQ-VZRQQIPSSA-N				cas	22966-79-6;	;kegg	C19493;	;formula	C42H50Cl4N2O4
chebi:80853				Neocnidilide		194.27010	CCCC[C@@H]1OC(=O)C2=CCCC[C@@H]12	C12H18O2	InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1	UPJFTVFLSIQQAV-KOLCDFICSA-N		chebi:37581		cas	4567-33-3;	;kegg	C17002;	;formula	C12H18O2
chebi:63020				yttrium chloride		yttrium trichloride	Cl3Y	195.26500	InChI=1S/3ClH.Y/h3*1H;/q;;;+3/p-3	yttrium(III) chloride	PCMOZDDGXKIOLL-UHFFFAOYSA-K	[Cl-].[Cl-].[Cl-].[Y+3]	YCl3				cas	10361-92-9;	;wikipedia	Yttrium(III)_chloride;	;reaxys	3660161;	;formula	Cl3Y
chebi:75365				N-(3,5-dimethylphenyl)glycine		YRNPDKYKAVLYOA-UHFFFAOYSA-N	179.21570	C10H13NO2	InChI=1S/C10H13NO2/c1-7-3-8(2)5-9(4-7)11-6-10(12)13/h3-5,11H,6H2,1-2H3,(H,12,13)	Cc1cc(C)cc(NCC(O)=O)c1	N-(3,5-dimethylphenyl)glycine		chebi:83925		reaxys	2967444;	;formula	C10H13NO2
chebi:72210				phosphatidylserine O-40:6(1-)		PS O-40:6	C46H79NO9P	821.0945	phosphatidylserine(O-40:6)	PS(O-40:6)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C46H79NO9P
chebi:27031				cis,trans-muconate		140.09356	trans,cis-muconate	TXXHDPDFNKHHGW-HSFFGMMNSA-L	InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1-,4-2+	(2Z,4E)-hexa-2,4-dienedioate	[O-]C(=O)\\C=C\\C=C/C([O-])=O	(E,Z)-muconate	C6H4O4	cis,trans-1,3-butadiene-1,4-dicarboxylate		chebi:36157	chebi:28965		formula	C6H4O4
chebi:85028				6-[5]-ladderane-1-hexanol		MFSSFGRNGHJJLI-UHFFFAOYSA-N	OCCCCCCC1CC2C1C1C3C4CCC4C3C21	InChI=1S/C18H28O/c19-8-4-2-1-3-5-10-9-13-14(10)18-16-12-7-6-11(12)15(16)17(13)18/h10-19H,1-9H2	C18H28O	6-(pentacyclo[6.4.0.0(2,7).0(3,6).0(9,12)]dodec-4-yl)hexan-1-ol	260.41430		chebi:24026		formula	C18H28O;	;lipid_maps_instance	LMFA05000063
chebi:28957		chebi:1414	chebi:19915		3,6-dichloro-cis-cyclohexa-3,5-diene-1,2-diol		C6H6Cl2O2	NPONHQROCKGAME-OLQVQODUSA-N	3,6-Dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene	rel-(1R,2S)-3,6-dichlorocyclohexa-3,5-diene-1,2-diol	O[C@H]1[C@@H](O)C(Cl)=CC=C1Cl	(1R,2S)-3,6-dichlorocyclohexa-3,5-diene-1,2-diol	181.01604	InChI=1S/C6H6Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,5-6,9-10H/t5-,6+				um-bbd_compid	c0592;	;kegg	C07093;	;formula	C6H6Cl2O2
chebi:86852				lignin cw compound-3038		C18H18O6	330.110338296	COC=1C=CC=C(C1O\\C(=C\\C=2C=CC(=C(C2)OC)O)\\C=O)OC	DZCXFPSOEUNCML-UKTHLTGXSA-N	InChI=1S/C18H18O6/c1-21-15-5-4-6-16(22-2)18(15)24-13(11-19)9-12-7-8-14(20)17(10-12)23-3/h4-11,20H,1-3H3/b13-9+		chebi:51683		formula	C18H18O6
chebi:105579				3,4-dimethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid propyl ester		InChI=1S/C17H19N3O7/c1-4-5-25-16(21)14-9(2)19(3)17(22)18-15(14)10-6-12-13(27-8-26-12)7-11(10)20(23)24/h6-7,15H,4-5,8H2,1-3H3,(H,18,22)	CCCOC(=O)C1=C(N(C(=O)NC1C2=CC3=C(C=C2[N+](=O)[O-])OCO3)C)C	OQWOCRDDBQMUER-UHFFFAOYSA-N	C17H19N3O7	377.349				lincs	LSM-16942;	;formula	C17H19N3O7
chebi:93367				3-chloro-6-methyl-N-[3-(4-morpholinyl)propyl]-1-benzothiophene-2-carboxamide		JTPHJFBQTUFCIS-UHFFFAOYSA-N	352.881	C17H21ClN2O2S	CC1=CC2=C(C=C1)C(=C(S2)C(=O)NCCCN3CCOCC3)Cl	InChI=1S/C17H21ClN2O2S/c1-12-3-4-13-14(11-12)23-16(15(13)18)17(21)19-5-2-6-20-7-9-22-10-8-20/h3-4,11H,2,5-10H2,1H3,(H,19,21)				lincs	LSM-3746;	;formula	C17H21ClN2O2S
chebi:79320				4-O-(p-hydroxybenzoyl)ascaroside		4-O-(p-hydroxybenzoyl)ascarosides	4-O-(4'-hydroxybenzoyl)ascarosides	4-O-(4'-hydroxybenzoyl)ascaroside		chebi:79323		formula	
chebi:118170				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]acetamide		441.478	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC3=C(C=C2)OCO3)CO)NC(=O)CC4=CN=CC=C4	C23H27N3O6	InChI=1S/C23H27N3O6/c27-13-21-18(26-23(29)9-15-2-1-7-24-11-15)5-4-17(32-21)10-22(28)25-12-16-3-6-19-20(8-16)31-14-30-19/h1-3,6-8,11,17-18,21,27H,4-5,9-10,12-14H2,(H,25,28)(H,26,29)/t17-,18-,21-/m0/s1	SPUVHZZOUOXYGN-WFXMLNOXSA-N				lincs	LSM-29619;	;formula	C23H27N3O6
chebi:52438				temocillin(2-)		InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/p-2/t8?,9-,14+,16-/m0/s1	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@]2(NC(=O)C([H])(C([O-])=O)c1ccsc1)OC)C([O-])=O	412.43700	BVCKFLJARNKCSS-DWPRYXJFSA-L	C16H16N2O7S2		chebi:28965		formula	C16H16N2O7S2
chebi:78391				(R)-benproperine(1+)		310.45260	C[C@H](COc1ccccc1Cc1ccccc1)[NH+]1CCCCC1	C21H28NO	InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3/p+1/t18-/m1/s1	JTUQXGZRVLWBCR-GOSISDBHSA-O	1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidinium				formula	C21H28NO
chebi:103832				N-[4-[[2-(diethylamino)ethylamino]-oxomethyl]phenyl]-3-[(4-methylphenyl)sulfamoyl]benzamide		508.634	C27H32N4O4S	InChI=1S/C27H32N4O4S/c1-4-31(5-2)18-17-28-26(32)21-11-15-23(16-12-21)29-27(33)22-7-6-8-25(19-22)36(34,35)30-24-13-9-20(3)10-14-24/h6-16,19,30H,4-5,17-18H2,1-3H3,(H,28,32)(H,29,33)	CCN(CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)S(=O)(=O)NC3=CC=C(C=C3)C	ANFMDKLZVFZSMK-UHFFFAOYSA-N		chebi:22702		lincs	LSM-15177;	;formula	C27H32N4O4S
chebi:120536				4-[(1-ethylsulfonyl-4-piperidinyl)-oxomethyl]-1-piperazinecarboxylic acid ethyl ester		361.459	CCOC(=O)N1CCN(CC1)C(=O)C2CCN(CC2)S(=O)(=O)CC	CVPXFQSKOYJEPK-UHFFFAOYSA-N	C15H27N3O5S	InChI=1S/C15H27N3O5S/c1-3-23-15(20)17-11-9-16(10-12-17)14(19)13-5-7-18(8-6-13)24(21,22)4-2/h13H,3-12H2,1-2H3		chebi:48683		lincs	LSM-31979;	;formula	C15H27N3O5S
chebi:65439				artocarpin		2',4',5-trihydroxy-7-methoxy-6-(3-methyl-1-butenyl)-3-(3-methyl-2-butenyl)flavone	436.49690	InChI=1S/C26H28O6/c1-14(2)6-9-18-21(31-5)13-22-23(24(18)29)25(30)19(10-7-15(3)4)26(32-22)17-11-8-16(27)12-20(17)28/h6-9,11-14,27-29H,10H2,1-5H3/b9-6+	5-hydroxy-7-methoxy-3-(3-methyl-2-butenyl)-6-(3-methyl-1-butenyl)-2-(2,4-dihydroxyphenyl)-4H-1-benzopyran-4-one	COc1cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c(O)c1\\C=C\\C(C)C	2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(1E)-3-methylbut-1-en-1-yl]-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one	KRGDFVQWQJIMEK-RMKNXTFCSA-N	C26H28O6		chebi:25401		lipid_maps_instance	LMPK12110898;	;pmid	15165133	21941923	20082761	11902840	20544395;	;formula	C26H28O6;	;reaxys	62644
chebi:110519				2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		391.462	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)N(C)C	InChI=1S/C20H29N3O5/c1-22(2)10-18(25)21-12-5-6-16-14(7-12)15-8-13(9-19(26)23(3)4)27-17(11-24)20(15)28-16/h5-7,13,15,17,20,24H,8-11H2,1-4H3,(H,21,25)/t13-,15+,17+,20-/m1/s1	C20H29N3O5	QAHMIWPLJULOCY-GKTLAZJLSA-N		chebi:22475		lincs	LSM-21966;	;formula	C20H29N3O5
chebi:88062				1-(4-bromobutyl)-2-piperidinone		234.133	BrCCCCN1CCCCC1=O	C9H16BrNO	InChI=1S/C9H16BrNO/c10-6-2-4-8-11-7-3-1-5-9(11)12/h1-8H2	OBYSASJZICHTJD-UHFFFAOYSA-N	1-(4-bromobutyl)piperidin-2-one		chebi:77727		reaxys	7701195;	;formula	C9H16BrNO
chebi:129106				(6R,7S,8S)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		326.365	InChI=1S/C19H19FN2O2/c20-15-4-2-1-3-14(15)12-5-7-13(8-6-12)19-16-9-21-10-18(24)22(16)17(19)11-23/h1-8,16-17,19,21,23H,9-11H2/t16-,17+,19-/m0/s1	QNQAIUGVNQWQIS-SCTDSRPQSA-N	C1[C@H]2[C@@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=CC=C4F	C19H19FN2O2				lincs	LSM-40657;	;formula	C19H19FN2O2
chebi:81654				3,5-Dichloro-2-methylmuconate		NWPNKOYCKBKKCL-JWVZGZSZSA-N	C7H6Cl2O4	C\\C(C(O)=O)=C(Cl)\\C=C(\\Cl)C(O)=O	225.02600	InChI=1S/C7H6Cl2O4/c1-3(6(10)11)4(8)2-5(9)7(12)13/h2H,1H3,(H,10,11)(H,12,13)/b4-3+,5-2+		chebi:60692		kegg	C18303;	;formula	C7H6Cl2O4
chebi:50089				2,3':4',2''-terthiophene		248.38992	XMTNPHVYRJHQFV-UHFFFAOYSA-N	2,3':4',2''-terthiophene	InChI=1S/C12H8S3/c1-3-11(14-5-1)9-7-13-8-10(9)12-4-2-6-15-12/h1-8H	c1csc(c1)-c1cscc1-c1cccs1	C12H8S3		chebi:50077		beilstein	1642118;	;formula	C12H8S3
chebi:105462				N-[3-(4-methyl-1-piperidinyl)-1,4-dioxo-2-naphthalenyl]benzenesulfonamide		InChI=1S/C22H22N2O4S/c1-15-11-13-24(14-12-15)20-19(23-29(27,28)16-7-3-2-4-8-16)21(25)17-9-5-6-10-18(17)22(20)26/h2-10,15,23H,11-14H2,1H3	CC1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CC=C4	410.488	C22H22N2O4S	UFLHDBCVXZGJMP-UHFFFAOYSA-N		chebi:35358	chebi:132142		lincs	LSM-16825;	;formula	C22H22N2O4S
chebi:93798				(2S)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester		InChI=1S/C26H45N3O6S2/c1-6-19(4)23(28-15-21(27)17-36)16-34-24(14-20-10-8-7-9-11-20)25(30)29-22(12-13-37(5,32)33)26(31)35-18(2)3/h7-11,18-19,21-24,28,36H,6,12-17,27H2,1-5H3,(H,29,30)/t19?,21-,22+,23-,24+/m1/s1	C26H45N3O6S2	559.785	CCC(C)[C@@H](CO[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)OC(C)C)NC[C@H](CS)N	PGOKBMWPBDRDGN-LVCZELDUSA-N		chebi:51569		lincs	LSM-4321;	;formula	C26H45N3O6S2
chebi:109755				2-(4-bromophenyl)-4-methyl-1H-pyrazol-5-one		CC1=CN(NC1=O)C2=CC=C(C=C2)Br	253.095	MASVYRJFLZAGNC-UHFFFAOYSA-N	InChI=1S/C10H9BrN2O/c1-7-6-13(12-10(7)14)9-4-2-8(11)3-5-9/h2-6H,1H3,(H,12,14)	C10H9BrN2O				lincs	LSM-21183;	;formula	C10H9BrN2O
chebi:52064				methicillin(1-)		InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/p-1/t11-,12+,15-/m1/s1	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C([O-])=O	C17H19N2O6S	379.40800	6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylate	RJQXTJLFIWVMTO-TYNCELHUSA-M	6beta-(2,6-dimethoxybenzamido)penicillanate	(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate		chebi:51356		beilstein	4770226;	;formula	C17H19N2O6S
chebi:528968				1-O-(alpha-D-galactopyranosyl)-N-(8-phenyloctanoyl)phytosphingosine		681.93990	C8Ph	N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]- 2,3-dihydroxyheptadecyl}-8-phenyloctanamide	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCc1ccccc1	C38H67NO9	InChI=1S/C38H67NO9/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-31(41)34(43)30(28-47-38-37(46)36(45)35(44)32(27-40)48-38)39-33(42)26-21-15-12-13-17-22-29-23-18-16-19-24-29/h16,18-19,23-24,30-32,34-38,40-41,43-46H,2-15,17,20-22,25-28H2,1H3,(H,39,42)/t30-,31+,32+,34-,35-,36-,37+,38-/m0/s1	N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]-8-phenyloctanamide	YEKLGTQAMSELFI-ZORUMLJWSA-N		chebi:59389		pmid	19732779;	;formula	C38H67NO9;	;reaxys	10512989
chebi:101573				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		InChI=1S/C30H33N3O6/c1-37-22-10-7-20(8-11-22)32-30(36)33-21-9-12-26-24(15-21)25-16-23(38-27(18-34)29(25)39-26)17-28(35)31-14-13-19-5-3-2-4-6-19/h2-12,15,23,25,27,29,34H,13-14,16-18H2,1H3,(H,31,35)(H2,32,33,36)/t23-,25-,27-,29+/m0/s1	C30H33N3O6	FOSRSIPYUZSGIW-HGAMEBRSSA-N	531.601	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCCC5=CC=CC=C5				lincs	LSM-12936;	;formula	C30H33N3O6
chebi:90310				3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-monoacyl-sn-glycerol		acyl-3-O-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol	443.378	[C@H]1(O)[C@@H](OC[C@H]2O[C@H]([C@@H]([C@H]([C@H]2O)O)O)OC[C@@H](CO*)O*)O[C@H](CO)[C@@H]([C@@H]1O)O	C16H27O14R		chebi:17408		pmid	26494624;	;formula	C16H27O14R
chebi:74568				Lys-Ser		Lysyl-Serine	lysylserine	KS	C9H19N3O4	233.26490	L-lysyl-L-serine	InChI=1S/C9H19N3O4/c10-4-2-1-3-6(11)8(14)12-7(5-13)9(15)16/h6-7,13H,1-5,10-11H2,(H,12,14)(H,15,16)/t6-,7-/m0/s1	YSZNURNVYFUEHC-BQBZGAKWSA-N	L-Lys-L-Ser	NCCCC[C@H](N)C(=O)N[C@@H](CO)C(O)=O		chebi:46761		cas	6665-19-6;	;hmdb	HMDB28960;	;reaxys	2457960;	;formula	C9H19N3O4
chebi:111649				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		DAPIBIRMBOQELH-RXYILKCJSA-N	InChI=1S/C29H41N3O5S/c1-21-17-32(22(2)20-33)29(34)26-16-24(30-38(35,36)25-12-8-5-9-13-25)14-15-27(26)37-28(21)19-31(3)18-23-10-6-4-7-11-23/h5,8-9,12-16,21-23,28,30,33H,4,6-7,10-11,17-20H2,1-3H3/t21-,22-,28+/m0/s1	C29H41N3O5S	543.720	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO		chebi:35358		lincs	LSM-23063;	;formula	C29H41N3O5S
chebi:97530				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide		IMICHJYMUCZKDW-LFSKCEFNSA-N	C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CN=CC=C5	C28H27F3N4O5	InChI=1S/C28H27F3N4O5/c29-28(30,31)17-3-5-18(6-4-17)34-27(38)35-19-7-8-23-21(10-19)22-11-20(39-24(15-36)26(22)40-23)12-25(37)33-14-16-2-1-9-32-13-16/h1-10,13,20,22,24,26,36H,11-12,14-15H2,(H,33,37)(H2,34,35,38)/t20-,22-,24+,26+/m0/s1	556.534				lincs	LSM-8909;	;formula	C28H27F3N4O5
chebi:68745				chetoseminudin A		WAPKRWWCSFLVRG-LPUNHGNLSA-N	InChI=1S/C31H44N6O6S5/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-45-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-48-46-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h17-22,32,38-39H,4-16H2,1-3H3/t17-,18?,19?,20?,21?,22-,27+,28+,29+,30+,31+/m1/s1	[H]OC([H])([H])[C@]12SS[C@](N(C1=O)C([H])([H])[H])(C(=O)N2C([H])([H])[H])C([H])([H])C1C([H])N(C2C([H])C([H])C([H])C([H])C12)[C@@]12C3C([H])C([H])C([H])C([H])C3N([H])[C@]1([H])N1C(=O)[C@@]3(SSS[C@]1(C(=O)N3C([H])([H])[H])C2([H])[H])C([H])([H])O[H]	757.04300	C31H44N6O6S5				chemspider	556864;	;pmid	14738397;	;formula	C31H44N6O6S5
chebi:50732				adenosine triphosphate disodium		Adenosine 5'-triphosphate disodium salt	[Na+].[Na+].Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O	Striadyne	C10H14N5Na2O13P3	Disodium adenosine 5'-triphosphate	disodium 5'-O-(hydroxy{[hydroxy(phosphonatooxy)phosphoryl]oxy}phosphoryl)adenosine	551.14488	TTWYZDPBDWHJOR-IDIVVRGQSA-L	InChI=1S/C10H16N5O13P3.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1				cas	987-65-5;	;drugbank	DB00171;	;formula	C10H14N5Na2O13P3
chebi:90277				(2E)-tricosenoyl-CoA		InChI=1S/C44H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(53)72-28-27-46-34(52)25-26-47-42(56)39(55)44(2,3)30-65-71(62,63)68-70(60,61)64-29-33-38(67-69(57,58)59)37(54)43(66-33)51-32-50-36-40(45)48-31-49-41(36)51/h23-24,31-33,37-39,43,54-55H,4-22,25-30H2,1-3H3,(H,46,52)(H,47,56)(H,60,61)(H,62,63)(H2,45,48,49)(H2,57,58,59)/b24-23+/t33-,37-,38-,39+,43-/m1/s1	1102.116	CAWFROVHOZZJJP-DFNRIUMZSA-N	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/CCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-tricos-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	C44H78N7O17P3S	trans-2-tricosenoyl-CoA	(2E)-tricosenoyl-coenzyme A	trans-2-tricosenoyl-coenzyme A		chebi:61910	chebi:15469		formula	C44H78N7O17P3S
chebi:116278		chebi:6517		lomefloxacin		LFLX	CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12	Lomefloxacinum	InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)	1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid	1,4-Dihydro-6,8-difluoro-1-ethyl-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid	(+-)-1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid	C17H19F2N3O3	Lomefloxacine	Lomefloxacino	351.34790	lomefloxacin	ZEKZLJVOYLTDKK-UHFFFAOYSA-N		chebi:26512		wikipedia	Lomefloxacin;	;cas	98079-51-7;	;lincs	LSM-5145;	;kegg	C07078	D02318;	;formula	C17H19F2N3O3;	;patent	US4528287	DE3433924;	;beilstein	4210041;	;drugbank	DB00978;	;pmid	3134843	3476021	11195849	3348607
chebi:114386				N-[5-[2-(2-methoxyanilino)-4-thiazolyl]-4-methyl-2-thiazolyl]pentanamide		QMGOKDBVXKRKLG-UHFFFAOYSA-N	402.536	CCCCC(=O)NC1=NC(=C(S1)C2=CSC(=N2)NC3=CC=CC=C3OC)C	C19H22N4O2S2	InChI=1S/C19H22N4O2S2/c1-4-5-10-16(24)23-19-20-12(2)17(27-19)14-11-26-18(22-14)21-13-8-6-7-9-15(13)25-3/h6-9,11H,4-5,10H2,1-3H3,(H,21,22)(H,20,23,24)		chebi:51683		lincs	LSM-25846;	;formula	C19H22N4O2S2
chebi:106243				N-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide		C25H32N4O5S	KDJJTCSMQRMMRL-YZZKKUAISA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=NC=CN=C4)[C@H](C)CO	InChI=1S/C25H32N4O5S/c1-17-14-29(18(2)16-30)35(32,33)24-9-8-20(19-6-4-5-7-19)12-22(24)34-23(17)15-28(3)25(31)21-13-26-10-11-27-21/h6,8-13,17-18,23,30H,4-5,7,14-16H2,1-3H3/t17-,18+,23+/m0/s1	500.612		chebi:37622		lincs	LSM-17604;	;formula	C25H32N4O5S
chebi:91511				2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoic acid [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester		LMFKRLGHEKVMNT-GVCFFYALSA-N	313.390	C[C@H](C(C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC	C16H27NO5	InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16?/m1/s1				lincs	LSM-1289;	;formula	C16H27NO5
chebi:31428				Colestilan		2-Methylimidazole polymer with 1-chloro-2,3-epoxypropane	(C4H6N2.C3H5ClO)mon	Colestimide	Colestilan				cas	95522-45-5;	;kegg	D01934;	;formula	(C4H6N2.C3H5ClO)mon
chebi:104425				N-[(4S,7S,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C25H41N3O5S/c1-6-34(30,31)26-21-11-12-23-22(13-21)25(29)27(4)16-24(32-5)18(2)14-28(19(3)17-33-23)15-20-9-7-8-10-20/h11-13,18-20,24,26H,6-10,14-17H2,1-5H3/t18-,19-,24-/m0/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C	495.677	CQIKJOZGEFZHGH-JXQFQVJHSA-N	C25H41N3O5S		chebi:24995		lincs	LSM-15789;	;formula	C25H41N3O5S
chebi:87164				6-hydroxy-N-methylmyosmine(1+)		177.22250	C[NH+]1CCC=C1c1ccc(O)nc1	1-methyl-5-(6-oxo-1,6-dihydropyridin-3-yl)-2,3-dihydro-1H-pyrrol-1-ium	6-hydroxy-N-methylmyosmine	LWGKCPAYDQWMMS-UHFFFAOYSA-O	InChI=1S/C10H12N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h3-5,7H,2,6H2,1H3,(H,11,13)/p+1	C10H13N2O				metacyc	CPD-14077;	;formula	C10H13N2O
chebi:48782		chebi:48780	chebi:37263		cerium(3+)		Ce	Ce(3+)	XQTIWNLDFPPCIU-UHFFFAOYSA-N	InChI=1S/Ce/q+3	cerium(3+) ion	140.11600	[Ce+3]	cerium(III) cation	CERIUM (III) ION	cerium(3+)				cas	18923-26-7;	;pdbechem	CE;	;gmelin	40115;	;formula	140.11600	Ce
chebi:121137				1-(4-methylphenyl)sulfonyl-4-(2-naphthalenylsulfonyl)-1,4-diazepane		InChI=1S/C22H24N2O4S2/c1-18-7-10-21(11-8-18)29(25,26)23-13-4-14-24(16-15-23)30(27,28)22-12-9-19-5-2-3-6-20(19)17-22/h2-3,5-12,17H,4,13-16H2,1H3	MCSWAMRQUGVYPC-UHFFFAOYSA-N	444.570	C22H24N2O4S2	CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)C3=CC4=CC=CC=C4C=C3				lincs	LSM-32580;	;formula	C22H24N2O4S2
chebi:88143				(3,4-dimethoxyphenyl)methyloxidanyl		167.182	QXYPKMKZEZSVGV-UHFFFAOYSA-N	C9H11O3	(3,4-dimethoxyphenyl)methanol radical	C=1C=C(C=C(C1OC)OC)C[O]	InChI=1S/C9H11O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6H2,1-2H3	[(3,4-dimethoxyphenyl)methyl]oxidanyl				formula	C9H11O3
chebi:95080				LSM-6332		456.990	DNVXATUJJDPFDM-KRWDZBQOSA-N	InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1	C23H25ClN4O2S	CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C				lincs	LSM-6332;	;formula	C23H25ClN4O2S
chebi:68445				beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Glcp		CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@@H]1O	InChI=1S/C40H68N2O31/c1-9(49)41-17-22(54)19(51)11(3-43)64-36(17)72-33-20(52)12(4-44)66-40(28(33)60)71-32-16(8-48)68-38(27(59)25(32)57)69-30-15(7-47)67-37(18(23(30)55)42-10(2)50)73-34-21(53)13(5-45)65-39(29(34)61)70-31-14(6-46)63-35(62)26(58)24(31)56/h11-40,43-48,51-62H,3-8H2,1-2H3,(H,41,49)(H,42,50)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36+,37+,38+,39+,40-/m1/s1	1072.96270	GalNAcbeta1-3Galalpha1-4Galbeta1-4GlcNAcbeta1-3Galalpha1-4Glcbeta	N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-glucose	beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-DGal-(1->4)-beta-D-GlcNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Glc	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	JSTRQTLFANUPRM-MORNPNOVSA-N	C40H68N2O31				pmid	19443021;	;formula	C40H68N2O31
chebi:99875				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		FWDZHOQSJMEDFJ-HFFYFMGZSA-N	InChI=1S/C28H30N4O6/c1-36-20-8-5-17(6-9-20)31-28(35)32-18-7-10-24-22(12-18)23-13-21(37-25(16-33)27(23)38-24)14-26(34)30-15-19-4-2-3-11-29-19/h2-12,21,23,25,27,33H,13-16H2,1H3,(H,30,34)(H2,31,32,35)/t21-,23+,25-,27-/m0/s1	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=N5	518.562	C28H30N4O6				lincs	LSM-11254;	;formula	C28H30N4O6
chebi:102268				N-[(2R,3R,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		370.443	QCIRQJIZWMFOON-OTWHNJEPSA-N	C1CC1C(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3	InChI=1S/C21H26N2O4/c24-13-19-18(22-21(26)15-5-6-15)8-7-17(27-19)11-20(25)23-10-9-14-3-1-2-4-16(14)12-23/h1-4,7-8,15,17-19,24H,5-6,9-13H2,(H,22,26)/t17-,18+,19-/m0/s1	C21H26N2O4				lincs	LSM-13621;	;formula	C21H26N2O4
chebi:130071				3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		InChI=1S/C24H29N3O4/c1-26(2)24(30)17-6-4-5-15(11-17)16-7-8-20-19(12-16)23-18(21(13-28)25-20)9-10-27(23)22(29)14-31-3/h4-8,11-12,18,21,23,25,28H,9-10,13-14H2,1-3H3/t18-,21-,23-/m1/s1	CN(C)C(=O)C1=CC=CC(=C1)C2=CC3=C(C=C2)N[C@@H]([C@@H]4[C@H]3N(CC4)C(=O)COC)CO	GITVRLFUNGOERH-JMUQELJHSA-N	C24H29N3O4	423.506				lincs	LSM-41622;	;formula	C24H29N3O4
chebi:121466				N-[4-[[1-(2-furanylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methylamino]phenyl]acetamide		VMBOTZDBDOQIBW-UHFFFAOYSA-N	368.344	CC(=O)NC1=CC=C(C=C1)NC=C2C(=O)NC(=O)N(C2=O)CC3=CC=CO3	InChI=1S/C18H16N4O5/c1-11(23)20-13-6-4-12(5-7-13)19-9-15-16(24)21-18(26)22(17(15)25)10-14-3-2-8-27-14/h2-9,19H,10H2,1H3,(H,20,23)(H,21,24,26)	C18H16N4O5		chebi:13248	chebi:22160		lincs	LSM-32909;	;formula	C18H16N4O5
chebi:92746				4-cyanobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester		InChI=1S/C18H11N3O4S/c19-9-12-2-4-13(5-3-12)17(23)25-16-10-24-14(8-15(16)22)11-26-18-20-6-1-7-21-18/h1-8,10H,11H2	C18H11N3O4S	C1=CN=C(N=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)C#N	365.364	OYKOAVOVSIXRCI-UHFFFAOYSA-N		chebi:36054		lincs	LSM-2941;	;formula	C18H11N3O4S
chebi:23778				dihydroxybenzoic acid		dihydroxybenzoic acids		chebi:24676		
chebi:18053		chebi:19027	chebi:609	chebi:39590	chebi:19028		1-aminocyclopropanecarboxylic acid		ACC	1-aminocyclopropane-1-carboxylic acid	PAJPWUMXBYXFCZ-UHFFFAOYSA-N	NC1(CC1)C(O)=O	101.10392	1-Aminocyclopropane-1-carboxylic acid	1-AMINOCYCLOPROPANECARBOXYLIC ACID	InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)	C4H7NO2		chebi:83925	chebi:25384		wikipedia	1-Aminocyclopropane-1-carboxylic_acid;	;pdbechem	1AC;	;kegg	C01234;	;formula	C4H7NO2;	;cas	22059-21-8;	;metacyc	CPD-68;	;knapsack	C00007566;	;reaxys	2076413;	;pesticides	acc;	;hmdb	HMDB36458;	;gmelin	362607;	;drugbank	DB02085;	;beilstein	2076413;	;pmid	24120532	24495994
chebi:124597				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		C30H36F3N5O5	RQWZPZKMXFSKNS-QJMRKGMQSA-N	603.634	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	InChI=1S/C30H36F3N5O5/c1-17-13-38(18(2)16-39)28(40)23-7-6-8-24(34-29(41)35-26-19(3)36-43-20(26)4)27(23)42-25(17)15-37(5)14-21-9-11-22(12-10-21)30(31,32)33/h6-12,17-18,25,39H,13-16H2,1-5H3,(H2,34,35,41)/t17-,18-,25-/m1/s1				lincs	LSM-36039;	;formula	C30H36F3N5O5
chebi:85389				5'-AAGUCUCCACUCGAGUGUCCGAGCG-3' RNA fragment		Nc1ccn([C@@H]2O[C@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](COP(O)(=O)O[C@@H]%11[C@@H](COP(O)(=O)O[C@@H]%12[C@@H](COP(O)(=O)O[C@@H]%13[C@@H](COP(O)(=O)O[C@@H]%14[C@@H](COP(O)(=O)O[C@@H]%15[C@@H](COP(O)(=O)O[C@@H]%16[C@@H](COP(O)(=O)O[C@@H]%17[C@@H](COP(O)(=O)O[C@@H]%18[C@@H](COP(O)(=O)O[C@@H]%19[C@@H](COP(O)(=O)O[C@@H]%20[C@@H](COP(O)(=O)O[C@@H]%21[C@@H](COP(O)(=O)O[C@@H]%22[C@@H](COP(O)(=O)O[C@@H]%23[C@@H](COP(O)(=O)O[C@@H]%24[C@@H](COP(O)(=O)O[C@@H]%25[C@@H](CO)O[C@H]([C@@H]%25O)n%25cnc%26c(N)ncnc%25%26)O[C@H]([C@@H]%24O)n%24cnc%25c(N)ncnc%24%25)O[C@H]([C@@H]%23O)n%23cnc%24c%23nc(N)[nH]c%24=O)O[C@H]([C@@H]%22O)n%22ccc(=O)[nH]c%22=O)O[C@H]([C@@H]%21O)n%21ccc(N)nc%21=O)O[C@H]([C@@H]%20O)n%20ccc(=O)[nH]c%20=O)O[C@H]([C@@H]%19O)n%19ccc(N)nc%19=O)O[C@H]([C@@H]%18O)n%18ccc(N)nc%18=O)O[C@H]([C@@H]%17O)n%17cnc%18c(N)ncnc%17%18)O[C@H]([C@@H]%16O)n%16ccc(N)nc%16=O)O[C@H]([C@@H]%15O)n%15ccc(=O)[nH]c%15=O)O[C@H]([C@@H]%14O)n%14ccc(N)nc%14=O)O[C@H]([C@@H]%13O)n%13cnc%14c%13nc(N)[nH]c%14=O)O[C@H]([C@@H]%12O)n%12cnc%13c(N)ncnc%12%13)O[C@H]([C@@H]%11O)n%11cnc%12c%11nc(N)[nH]c%12=O)O[C@H]([C@@H]%10O)n%10ccc(=O)[nH]c%10=O)O[C@H]([C@@H]9O)n9cnc%10c9nc(N)[nH]c%10=O)O[C@H]([C@@H]8O)n8ccc(=O)[nH]c8=O)O[C@H]([C@@H]7O)n7ccc(N)nc7=O)O[C@H]([C@@H]6O)n6ccc(N)nc6=O)O[C@H]([C@@H]5O)n5cnc6c5nc(N)[nH]c6=O)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)[C@H]2O)c(=O)n1	InChI=1S/C237H296N94O173P24/c238-94-1-14-307(225(371)280-94)194-122(341)146(482-505(384,385)432-28-70-119(338)120(339)193(457-70)325-62-273-112-179(325)293-218(251)300-186(112)364)71(458-194)29-443-520(414,415)499-164-91(478-213(140(164)359)327-64-275-114-181(327)295-220(253)302-188(114)366)50-454-525(424,425)497-161-86(473-210(137(161)356)323-60-271-110-172(249)261-55-266-177(110)323)44-448-527(428,429)503-167-89(476-216(143(167)362)330-67-278-117-184(330)298-223(256)305-191(117)369)46-450-516(406,407)488-152-76(463-200(128(152)347)313-20-7-100(244)286-231(313)377)31-435-508(390,391)484-148-73(460-196(124(148)343)309-16-3-96(240)282-227(309)373)33-437-513(400,401)492-156-81(468-204(132(156)351)317-24-11-104(335)290-235(317)381)39-444-521(416,417)500-163-88(475-212(139(163)358)326-63-274-113-180(326)294-219(252)301-187(113)365)48-452-518(410,411)494-158-83(470-206(134(158)353)319-26-13-106(337)292-237(319)383)41-446-523(420,421)502-166-93(480-215(142(166)361)329-66-277-116-183(329)297-222(255)304-190(116)368)51-455-526(426,427)498-162-87(474-211(138(162)357)324-61-272-111-173(250)262-56-267-178(111)324)45-449-528(430,431)504-168-90(477-217(144(168)363)331-68-279-118-185(331)299-224(257)306-192(118)370)47-451-517(408,409)489-153-77(464-201(129(153)348)314-21-8-101(245)287-232(314)378)35-439-512(398,399)491-155-80(467-203(131(155)350)316-23-10-103(334)289-234(316)380)38-441-510(394,395)486-150-78(465-198(126(150)345)311-18-5-98(242)284-229(311)375)36-442-519(412,413)495-160-85(472-209(136(160)355)322-59-270-109-171(248)260-54-265-176(109)322)43-447-515(404,405)487-151-75(462-199(127(151)346)312-19-6-99(243)285-230(312)376)30-434-507(388,389)483-147-72(459-195(123(147)342)308-15-2-95(239)281-226(308)372)32-436-511(396,397)490-154-79(466-202(130(154)349)315-22-9-102(333)288-233(315)379)37-440-509(392,393)485-149-74(461-197(125(149)344)310-17-4-97(241)283-228(310)374)34-438-514(402,403)493-157-82(469-205(133(157)352)318-25-12-105(336)291-236(318)382)40-445-522(418,419)501-165-92(479-214(141(165)360)328-65-276-115-182(328)296-221(254)303-189(115)367)49-453-524(422,423)496-159-84(471-208(135(159)354)321-58-269-108-170(247)259-53-264-175(108)321)42-433-506(386,387)481-145-69(27-332)456-207(121(145)340)320-57-268-107-169(246)258-52-263-174(107)320/h1-26,52-93,119-168,193-217,332,338-363H,27-51H2,(H,384,385)(H,386,387)(H,388,389)(H,390,391)(H,392,393)(H,394,395)(H,396,397)(H,398,399)(H,400,401)(H,402,403)(H,404,405)(H,406,407)(H,408,409)(H,410,411)(H,412,413)(H,414,415)(H,416,417)(H,418,419)(H,420,421)(H,422,423)(H,424,425)(H,426,427)(H,428,429)(H,430,431)(H2,238,280,371)(H2,239,281,372)(H2,240,282,373)(H2,241,283,374)(H2,242,284,375)(H2,243,285,376)(H2,244,286,377)(H2,245,287,378)(H2,246,258,263)(H2,247,259,264)(H2,248,260,265)(H2,249,261,266)(H2,250,262,267)(H,288,333,379)(H,289,334,380)(H,290,335,381)(H,291,336,382)(H,292,337,383)(H3,251,293,300,364)(H3,252,294,301,365)(H3,253,295,302,366)(H3,254,296,303,367)(H3,255,297,304,368)(H3,256,298,305,369)(H3,257,299,306,370)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-/m1/s1	A-A-G-U-C-U-C-C-A-C-U-C-G-A-G-U-G-U-C-C-G-A-G-C-G	LOABNHROSUFOPF-STXZESHISA-N	C237H296N94O173P24	7972.78240	ApApGpUpCpUpCpCpApCpUpCpGpApGpUpGpUpCpCpGpApGpCpG				pmid	8612352;	;formula	C237H296N94O173P24
chebi:35537				(25S)-5beta-spirostan		400.63706	INLFWQCRAJUDCR-LTJXREHZSA-N	(25S)-5beta-spirostan	C27H44O2	InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1	[H][C@]1(C)CC[C@@]2(OC1)O[C@@]1([H])C[C@@]3([H])[C@]4([H])CC[C@]5([H])CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C		chebi:20675		beilstein	90420;	;formula	C27H44O2
chebi:88538				Methyl (S)-2-Methylbutanoate		C6H12O2	CCC(C)C(=O)OC	Methyl 2-methylbutyrate	FEMA 2719	methyl 2-methylbutanoate	OCWLYWIFNDCWRZ-UHFFFAOYSA-N	Butanoic acid, 2-methyl-, methyl ester, (plusmn)-	116.159	InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3		chebi:35748		cas	53955-81-0;	;hmdb	HMDB29762;	;pmid	23454028;	;formula	C6H12O2
chebi:29677				Saphenic acid methyl ester		InChI=1S/C16H14N2O3/c1-9(19)10-5-3-7-12-14(10)17-13-8-4-6-11(15(13)18-12)16(20)21-2/h3-9,19H,1-2H3	C16H14N2O3	282.295	CMJFOBNRYRSQGE-UHFFFAOYSA-N	Saphenic acid methyl ester	COC(=O)c1cccc2nc3c(cccc3nc12)C(C)O				kegg	C12118;	;formula	C16H14N2O3
chebi:61859				beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp		CIHCIELQPRKLJY-SOAVRPOHSA-N	InChI=1S/C38H65NO31/c1-8(45)39-15-19(49)31(69-37-26(56)21(51)17(47)10(3-41)63-37)14(7-60-35-27(57)23(53)30(13(6-44)65-35)67-36-25(55)20(50)16(46)9(2-40)62-36)66-34(15)70-32-18(48)11(4-42)64-38(28(32)58)68-29-12(5-43)61-33(59)24(54)22(29)52/h9-38,40-44,46-59H,2-7H2,1H3,(H,39,45)/t9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19-,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33-,34+,35-,36+,37+,38+/m1/s1	beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	C38H65NO31	1031.91080	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O				pmid	18678667;	;formula	C38H65NO31
chebi:113365				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (phenylmethyl) ester		473.566	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OCC3=CC=CC=C3)[C@H](C)CO	C24H35N5O5	InChI=1S/C24H35N5O5/c1-18-13-28(19(2)15-30)23(31)10-7-11-29-21(12-25-26-29)17-33-22(18)14-27(3)24(32)34-16-20-8-5-4-6-9-20/h4-6,8-9,12,18-19,22,30H,7,10-11,13-17H2,1-3H3/t18-,19+,22+/m0/s1	DLYGSNKXPRYVCA-NNMXDRDESA-N		chebi:24995		lincs	LSM-24776;	;formula	C24H35N5O5
chebi:3546				cepharanthine		6',12'-Dimethoxy-2,2'-dimethyl-6,7-(methylenebis(oxy))oxyacanthan	InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1	Cepharanthine	(+)-Cepharanthine	(14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2(16,19).1(3,10).1(21,25).0(4,8).0(14,39).0(31,35)]nonatriaconta-1(33),3,8,10(39),16,18,21(36),22,24,31,34,37-dodecaene	YVPXVXANRNDGTA-WDYNHAJCSA-N	C37H38N2O6	C12=C3C=4[C@@H](N(CCC4C=C1OCO2)C)CC=5C=CC(=CC5)OC=6C(=CC=C(C6)C[C@H]7N(CCC8=C7C=C(C(=C8)OC)O3)C)OC	606.709				beilstein	75231;	;kegg	D01035	C09391;	;formula	C37H38N2O6;	;cas	481-49-2;	;reaxys	75231;	;knapsack	C00001836;	;pmid	26703475
chebi:34490		chebi:63972		8,9-EET		DBWQSCSXHFNTMO-TYAUOURKSA-N	8,9-Epoxyeicosatrienoic acid	C20H32O3	8,9-EET	(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoic acid	8,9-epoxyicosatrienoic acid	(5Z,11Z,14Z)-8,9-Epoxyicosa-5,11,14-trienoic acid	(+/-)8,9-EpETrE	8,9-epoxy-5Z,11Z,14Z-icosatrienoic acid	320.46630	CCCCC\\C=C/C\\C=C/CC1OC1C\\C=C/CCCC(O)=O	InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-	(5Z,11Z,14Z)-8,9-Epoxyeicosa-5,11,14-trienoic acid	8,9-epoxy-5Z,11Z,14Z-eicosatrienoic acid		chebi:64007		kegg	C14769;	;hmdb	HMDB02232;	;reaxys	4697201;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03080003
chebi:100371				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-phenyl-1-triazolyl)ethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide		InChI=1S/C23H27N5O3/c29-16-22-20(25-23(30)14-18-8-4-5-12-24-18)10-9-19(31-22)11-13-28-15-21(26-27-28)17-6-2-1-3-7-17/h1-8,12,15,19-20,22,29H,9-11,13-14,16H2,(H,25,30)/t19-,20+,22-/m0/s1	421.493	C23H27N5O3	C1C[C@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=C3)CO)NC(=O)CC4=CC=CC=N4	HKZRXKNGDCOEMV-VWPQPMDRSA-N				lincs	LSM-11746;	;formula	C23H27N5O3
chebi:67607				Thiopalmyrone		174.21800	C7H10O3S	InChI=1S/C7H10O3S/c1-10-5-2-6(4-8)11-7(9)3-5/h3,6,8H,2,4H2,1H3/t6-/m1/s1	COC1=CC(=O)S[C@@H](CO)C1	(2R)-2-(hydroxymethyl)-4-methoxy-2,3-dihydrothiopyran-6-one	LDZGBXIHQQUFKM-ZCFIWIBFSA-N				pmid	21473610;	;formula	C7H10O3S
chebi:77473				1-(9Z,12Z)-octadecadienylglycerone 3-phosphate(2-)		1-O-(9Z,12Z)-octadecadienyl-DHAP(2-)	C21H37O6P	416.48970	3-[(9Z,12Z)-octadeca-9,12-dien-1-yloxy]-2-oxopropyl phosphate	WIKTZNNDPBWNFJ-HZJYTTRNSA-L	1-(9cis,12cis)-octadecadienylglycerone 3-phosphate(2-)	CCCCC\\C=C/C\\C=C/CCCCCCCCOCC(=O)COP([O-])([O-])=O	1-O-(9Z,12Z)-octadecadienylglycerone 3-phosphate	InChI=1S/C21H39O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h6-7,9-10H,2-5,8,11-20H2,1H3,(H2,23,24,25)/p-2/b7-6-,10-9-		chebi:73315		formula	C21H37O6P
chebi:63523				fructosyllysinate		307.32020	C12H23N2O7	InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p-1/t7-,9+,10+,11+/m0/s1	BFSYFTQDGRDJNV-AYHFEMFVSA-M	N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O		chebi:63790		formula	C12H23N2O7
chebi:2606				Alnusiin		InChI=1S/C41H26O26/c42-12-1-7-18(26(51)22(12)47)19-8(2-13(43)23(48)27(19)52)39(58)67-35-34(66-38(7)57)32-17(62-41(35)60)6-61-36(55)11-5-14(44)24(49)29(54)30(11)63-31-16(46)4-9-20(28(31)53)21-10(40(59)64-32)3-15(45)25(50)33(21)65-37(9)56/h1-5,17,32,34-35,41-54,60H,6H2/t17-,32-,34+,35-,41?/m1/s1	OAZHOQDMOPZBMN-RBKPYHMISA-N	Alnusiin	934.631	C41H26O26	OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3Oc3c(O)cc4c(c3O)c3c(cc(O)c(O)c3oc4=O)C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12				cas	78836-99-4;	;kegg	C10211;	;knapsack	C00002908;	;formula	C41H26O26
chebi:67947				hederagenin 28-O-beta-D-glucopyranoside		634.84030	hederagenin 28-O-beta-D-glucopyranosyl ester	C36H58O9	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1-O-[3beta,23-dihydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	InChI=1S/C36H58O9/c1-31(2)13-15-36(30(43)45-29-28(42)27(41)26(40)22(18-37)44-29)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(39)33(4,19-38)23(32)9-12-35(24,34)6/h7,21-29,37-42H,8-19H2,1-6H3/t21-,22+,23+,24+,25-,26+,27-,28+,29-,32-,33-,34+,35+,36-/m0/s1	WJMMBVSOQPALFO-DLQTVUGOSA-N		chebi:33308	chebi:22798		pmid	21870831	21309591;	;formula	C36H58O9;	;reaxys	5686800
chebi:84702				1,2-dimyristoleoyl-sn-glycerol		DG(14:1n5/14:1n5)	508.77330	DG(14:1w5/14:1w5)	Diacylglycerol(14:1w5/14:1w5)	UOMACDOEROJUON-XRZSNXEXSA-N	DAG(14:1/14:1)	CCCC\\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\\C=C/CCCC	DAG(14:1w5/14:1w5)	DAG(14:1n5/14:1n5)	InChI=1S/C31H56O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12,29,32H,3-8,13-28H2,1-2H3/b11-9-,12-10-/t29-/m0/s1	Diacylglycerol(14:1/14:1)	DG(14:1/14:1)	C31H56O5	DAG(28:2)	(2S)-3-hydroxypropane-1,2-diyl (9Z,9'Z)bis-tetradec-9-enoate	Diacylglycerol(14:1n5/14:1n5)		chebi:17815		hmdb	HMDB07038;	;formula	C31H56O5
chebi:36112				pyridinedicarboxylic acid		pyridinedicarboxylic acids	C7H5NO4	pyridinedicarboxylic acid		chebi:35692		formula	C7H5NO4
chebi:20892				D-4-dihydroxyphenylglycine		D-4-dihydroxyphenylglycine		chebi:16733		kegg	C03493
chebi:124943				[(3aR,4S,9bR)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone		COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)N[C@@H]([C@@H]4[C@H]3N(CC4)C(=O)C5=CC(=CC=C5)F)CO	C28H25FN2O3	InChI=1S/C28H25FN2O3/c1-34-22-10-7-18(8-11-22)5-6-19-9-12-25-24(15-19)27-23(26(17-32)30-25)13-14-31(27)28(33)20-3-2-4-21(29)16-20/h2-4,7-12,15-16,23,26-27,30,32H,13-14,17H2,1H3/t23-,26-,27-/m1/s1	456.509	GERSETOIRBFUAZ-XSBVVTFOSA-N				lincs	LSM-36402;	;formula	C28H25FN2O3
chebi:115646				2-thiophenecarboxylic acid [[amino-(2-methylphenyl)methylidene]amino] ester		260.313	WNHVMJXGJPAPEP-UHFFFAOYSA-N	C13H12N2O2S	InChI=1S/C13H12N2O2S/c1-9-5-2-3-6-10(9)12(14)15-17-13(16)11-7-4-8-18-11/h2-8H,1H3,(H2,14,15)	CC1=CC=CC=C1C(=NOC(=O)C2=CC=CS2)N		chebi:48436		lincs	LSM-27103;	;formula	C13H12N2O2S
chebi:40070				4-hydroxycoumarin		4-coumarinol	benzotetronic acid	4-hydroxy-2-chromenone	Oc1cc(=O)oc2ccccc12	4-hydroxy-2H-benzo[b]pyran-2-one	4-HYDROXY-2H-CHROMEN-2-ONE	162.14210	4-hydroxy-2H-1-benzopyran-2-one	C9H6O3	4-hydroxycoumarin (OLD)	InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H	VXIXUWQIVKSKSA-UHFFFAOYSA-N	4-hydroxy-2H-chromen-2-one				pdbechem	4HC;	;formula	C9H6O3;	;cas	1076-38-6;	;metacyc	CPD-12111;	;pmid	19757094	18007464;	;reaxys	129768
chebi:28522		chebi:1861	chebi:20403		4-hydroxybutyryl-CoA		gamma-hydroxybutyryl-coenzyme A	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCO	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]dihydrogen diphosphate}	4-Hydroxybutanoyl-CoA	4-hydroxybutyryl-coenzyme A	4-hydroxybutanoyl-CoA	BAMBWCGEVIAQBF-CITAKDKDSA-N	gamma-hydroxybutanoyl-CoA	gamma-hydroxybutyryl-CoA	C25H42N7O18P3S	InChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,33,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1	853.62464	4-hydroxybutanoyl-coenzyme A	4-Hydroxybutyryl-CoA		chebi:62618		kegg	C11062;	;pmid	1768145	11041350	8344309;	;formula	C25H42N7O18P3S;	;reaxys	10514896
chebi:98486				LSM-9865		InChI=1S/C27H34N4O3S/c32-17-20-22-15-31-21(10-9-19(26(31)33)18-7-3-1-4-8-18)25(30(22)16-23-28-11-14-35-23)24(20)27(34)29-12-5-2-6-13-29/h7,9-11,14,20,22,24-25,32H,1-6,8,12-13,15-17H2/t20-,22-,24+,25+/m1/s1	C1CCN(CC1)C(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CCCCC5)[C@@H]2N3CC6=NC=CS6)CO	C27H34N4O3S	494.651	FBECFQSMPRXHSL-KAKDDGLXSA-N				lincs	LSM-9865;	;formula	C27H34N4O3S
chebi:116867				2-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)thio]-N-phenylacetamide		InChI=1S/C19H14N4O2S/c20-11-15-17(13-7-3-1-4-8-13)22-19(23-18(15)25)26-12-16(24)21-14-9-5-2-6-10-14/h1-10H,12H2,(H,21,24)(H,22,23,25)	C1=CC=C(C=C1)C2=C(C(=O)N=C(N2)SCC(=O)NC3=CC=CC=C3)C#N	362.407	C19H14N4O2S	VNGPFKQOTPZXFR-UHFFFAOYSA-N				lincs	LSM-28318;	;formula	C19H14N4O2S
chebi:68732				chaetoglobosin F		KTFGDHPTDQFFRL-USMZZGTESA-N	(1E,4S,5E,8S,11aR,14S,14aR,15S,15aR,16aS,16bR)-8-hydroxy-14-(1H-indol-3-ylmethyl)-4,6,15,15a-tetramethyl-9,10,14,14a,15,15a,16a,16b-octahydro-3H-cyclotrideca[d]oxireno[f]isoindole-7,11,12(4H,8H,13H)-trione	C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\\C=C\\C[C@H](C)\\C=C(C)\\C(=O)[C@@H](O)CCC2=O)[C@@H]2O[C@]12C	InChI=1S/C32H38N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,24-25,27,29,33,35H,8,12-13,15H2,1-4H3,(H,34,38)/b10-7+,18-14+/t17-,19-,22-,24-,25-,27-,29-,31+,32+/m0/s1	530.65450	C32H38N2O5		chebi:32955		cas	55945-75-0;	;chemspider	10406723;	;pmid	16499339	7116505;	;formula	C32H38N2O5;	;reaxys	5787886
chebi:81027				Clavam-2-carboxylate		C6H7NO4	NMPWOLAIBCYZEP-WUJLRWPWSA-N	OC(=O)[C@H]1CN2[C@H](CC2=O)O1	157.12410	InChI=1S/C6H7NO4/c8-4-1-5-7(4)2-3(11-5)6(9)10/h3,5H,1-2H2,(H,9,10)/t3-,5+/m1/s1		chebi:35992		kegg	C17358;	;formula	C6H7NO4
chebi:81516				3,4,4',5-Tetrachlorobiphenyl		InChI=1S/C12H6Cl4/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6H	291.98800	BHWVLZJTVIYLIV-UHFFFAOYSA-N	Clc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1	PCB 81	C12H6Cl4		chebi:36720	chebi:27096		cas	70362-50-4;	;kegg	C18114;	;formula	C12H6Cl4
chebi:113872				N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		InChI=1S/C25H36F3N3O4/c1-16-12-31(17(2)15-32)24(34)11-19-10-20(29-23(33)8-9-25(26,27)28)6-7-21(19)35-22(16)14-30(3)13-18-4-5-18/h6-7,10,16-18,22,32H,4-5,8-9,11-15H2,1-3H3,(H,29,33)/t16-,17+,22+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3CC3)[C@@H](C)CO	499.567	OWJOIEFDHRCHNY-JLHGSKIFSA-N	C25H36F3N3O4				lincs	LSM-25304;	;formula	C25H36F3N3O4
chebi:64231				(3S,6S)-6-isopropenyl-3-methyloxepan-2-one		InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1	168.23280	C[C@H]1CC[C@H](COC1=O)C(C)=C	(3S,6S)-3-methyl-6-(prop-1-en-2-yl)oxepan-2-one	C10H16O2	BBKYOZJVRPOMGL-DTWKUNHWSA-N	(3S,6R)-6-isopropenyl-3-methyloxepan-2-one		chebi:64229		kegg	C11403;	;reaxys	11141204;	;formula	C10H16O2;	;metacyc	CPD-10068
chebi:53363				poly(2-ethoxyethyl acrylate) macromolecule		poly{1-[(2-ethoxyethoxy)carbonyl]ethylene}	(C9H18O3)n	poly(2-ethoxyethyl acrylate)	poly(2-ethoxyethylacrylate)				formula	(C9H18O3)n
chebi:88163				4-azaleucine		KEZRWUUMKVVUPT-UHFFFAOYSA-N	InChI=1S/C5H12N2O2/c1-7(2)3-4(6)5(8)9/h4H,3,6H2,1-2H3,(H,8,9)	132.161	C5H12N2O2	OC(C(CN(C)C)N)=O	4-aza-DL-leucine		chebi:83925		reaxys	3932032;	;formula	C5H12N2O2;	;metacyc	CPD0-1941
chebi:102306				(2S,3S,3aR,9bR)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-1-methyl-6-oxo-7-(3-pyridinyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		ODVRBXJNMOGDSF-RLBLXZPPSA-N	CN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CN=CC=C4)[C@@H]([C@H]1C(=O)NCC5CCCCC5)CO	436.548	InChI=1S/C25H32N4O3/c1-28-22-19(20(15-30)23(28)24(31)27-12-16-6-3-2-4-7-16)14-29-21(22)10-9-18(25(29)32)17-8-5-11-26-13-17/h5,8-11,13,16,19-20,22-23,30H,2-4,6-7,12,14-15H2,1H3,(H,27,31)/t19-,20-,22+,23-/m0/s1	C25H32N4O3				lincs	LSM-13659;	;formula	C25H32N4O3
chebi:116706				2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]thio]-N-(2-pyridinyl)acetamide		WWUYWTAPPDQRGR-UHFFFAOYSA-N	C15H11N5O4S	InChI=1S/C15H11N5O4S/c21-13(17-12-3-1-2-8-16-12)9-25-15-19-18-14(24-15)10-4-6-11(7-5-10)20(22)23/h1-8H,9H2,(H,16,17,21)	C1=CC=NC(=C1)NC(=O)CSC2=NN=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]	357.346				lincs	LSM-28159;	;formula	C15H11N5O4S
chebi:65246				1,2-dioctanoyl-sn-glycero-3-phosphoserine		CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC	InChI=1S/C22H42NO10P/c1-3-5-7-9-11-13-20(24)30-15-18(33-21(25)14-12-10-8-6-4-2)16-31-34(28,29)32-17-19(23)22(26)27/h18-19H,3-17,23H2,1-2H3,(H,26,27)(H,28,29)/t18-,19+/m1/s1	TWOCGGYLNFTSJO-MOPGFXCFSA-N	C22H42NO10P	PS(8:0/8:0)	O-{[(2R)-2,3-bis(octanoyloxy)propoxy](hydroxy)phosphoryl}-L-serine	511.54330	1,2-dioctanoyl-sn-glycero-3-phospho-L-serine		chebi:87657	chebi:11750		reaxys	18594207;	;formula	C22H42NO10P;	;lipid_maps_instance	LMGP03010021
chebi:68500				m-methylhippuric acid		193.19920	N-(3-methylbenzoyl)glycine	InChI=1S/C10H11NO3/c1-7-3-2-4-8(5-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)	3-methylhippuric acid	Cc1cccc(c1)C(=O)NCC(O)=O	YKAKNMHEIJUKEX-UHFFFAOYSA-N	C10H11NO3		chebi:16180		cas	27115-49-7;	;hmdb	HMDB13245;	;reaxys	2103978;	;formula	C10H11NO3;	;pmid	22770225
chebi:101404				N-[(5S,6R,9R)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		501.591	InChI=1S/C27H36FN3O5/c1-18-13-31(14-20-7-6-8-21(28)11-20)19(2)16-36-24-12-22(29-26(32)17-34-4)9-10-23(24)27(33)30(3)15-25(18)35-5/h6-12,18-19,25H,13-17H2,1-5H3,(H,29,32)/t18-,19-,25-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC(=CC=C3)F	KGYIFIZLZVXLPC-MPCDZSKCSA-N	C27H36FN3O5		chebi:24995		lincs	LSM-12767;	;formula	C27H36FN3O5
chebi:123465				1-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]-3-propan-2-ylurea		CC(C)NC(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CC(=O)N2CCCCC2	GTWYPIFYOHIWKX-KFWWJZLASA-N	341.446	C17H31N3O4	InChI=1S/C17H31N3O4/c1-12(2)18-17(23)19-14-7-6-13(24-15(14)11-21)10-16(22)20-8-4-3-5-9-20/h12-15,21H,3-11H2,1-2H3,(H2,18,19,23)/t13-,14-,15+/m1/s1				lincs	LSM-34907;	;formula	C17H31N3O4
chebi:112383				1-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(4-nitrophenyl)methylideneamino]thiourea		InChI=1S/C19H22N4O3S/c1-14(2)13-26-18-9-5-15(6-10-18)11-20-19(27)22-21-12-16-3-7-17(8-4-16)23(24)25/h3-10,12,14H,11,13H2,1-2H3,(H2,20,22,27)	JNCKNSXNGDOGFE-UHFFFAOYSA-N	C19H22N4O3S	CC(C)COC1=CC=C(C=C1)CNC(=S)NN=CC2=CC=C(C=C2)[N+](=O)[O-]	386.470				lincs	LSM-23795;	;formula	C19H22N4O3S
chebi:117013				9-(3-bromo-4-hydroxyphenyl)-10-phenyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione		InChI=1S/C25H22BrNO3/c26-17-14-15(12-13-20(17)28)23-24-18(8-4-10-21(24)29)27(16-6-2-1-3-7-16)19-9-5-11-22(30)25(19)23/h1-3,6-7,12-14,23,28H,4-5,8-11H2	464.352	C1CC2=C(C(C3=C(N2C4=CC=CC=C4)CCCC3=O)C5=CC(=C(C=C5)O)Br)C(=O)C1	WYYRSVLMNFELDT-UHFFFAOYSA-N	C25H22BrNO3				lincs	LSM-28461;	;formula	C25H22BrNO3
chebi:103720				(2S,3S)-8-(2-fluorophenyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)CC4=CC(=CC=C4)F)[C@@H](C)CO	C28H31F2N3O3	495.562	InChI=1S/C28H31F2N3O3/c1-18-14-33(19(2)17-34)28(35)24-12-21(23-9-4-5-10-25(23)30)13-31-27(24)36-26(18)16-32(3)15-20-7-6-8-22(29)11-20/h4-13,18-19,26,34H,14-17H2,1-3H3/t18-,19-,26+/m0/s1	NAZKFJIDOIPBCY-LZJCXSABSA-N				lincs	LSM-15064;	;formula	C28H31F2N3O3
chebi:6936				Mikanolide		290.269	C15H14O6	JRZGAAFGODYEEA-ATNXOXLHSA-N	Mikanolide	C[C@]12C[C@@H]3OC(=O)C(=C)[C@H]3[C@@H]3OC(=O)C(=C3)[C@H]3O[C@H]3[C@@H]1O2	InChI=1S/C15H14O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,7-12H,1,4H2,2H3/t7-,8+,9+,10-,11-,12+,15+/m1/s1		chebi:37581		cas	17928-61-9;	;kegg	C09511;	;knapsack	C00003332;	;formula	C15H14O6
chebi:32879				propane		C3H8	CCC	InChI=1S/C3H8/c1-3-2/h3H2,1-2H3	44.09562	propane	E944	Propan	CH3-CH2-CH3	ATUOYWHBWRKTHZ-UHFFFAOYSA-N		chebi:18310		cas	74-98-6;	;beilstein	1730718;	;gmelin	25044;	;formula	C3H8
chebi:17200		chebi:13506	chebi:22104	chebi:9846	chebi:13489	chebi:46309		UDP-alpha-D-glucuronic acid		uridine diphosphate glucuronic acid	UDPglucuronate	uridine 5'-[3-(alpha-D-glucopyranuronosyl) dihydrogen diphosphate]	C15H22N2O18P2	InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1	URIDINE-5'-DIPHOSPHATE-GLUCURONIC ACID	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	UDP-glucuronate	580.28538	UDP-alpha-D-glucuronate	HDYANYHVCAPMJV-LXQIFKJMSA-N	UDP-D-glucuronate		chebi:17297		wikipedia	Uridine_diphosphate_glucuronic_acid;	;cas	2616-64-0;	;pdbechem	UGA;	;kegg	C00167	G10612;	;hmdb	HMDB00935;	;formula	C15H22N2O18P2;	;beilstein	78881;	;pmid	14351193	11420884	13984680;	;knapsack	C00007238;	;reaxys	78881
chebi:51881				asterriquinone		506.593	C32H30N2O4	KMHWTYMNRHJTQG-UHFFFAOYSA-N	InChI=1S/C32H30N2O4/c1-7-31(3,4)33-17-21(19-13-9-11-15-23(19)33)25-27(35)29(37)26(30(38)28(25)36)22-18-34(32(5,6)8-2)24-16-12-10-14-20(22)24/h7-18,35,38H,1-2H2,3-6H3	2,5-bis[1-(1,1-dimethylallyl)-1H-indol-3-yl]-3,6-dihydroxy-1,4-benzoquinone	C(C(N1C=C(C2=CC=CC=C21)C3=C(C(C(C4=CN(C5=CC=CC=C45)C(C=C)(C)C)=C(C3=O)O)=O)O)(C)C)=C	2,5-dihydroxy-3,6-bis[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione		chebi:51880	chebi:132126		cas	60696-52-8;	;beilstein	732850;	;formula	C32H30N2O4
chebi:61686				(+)-epicubenol		(1R,4S,4aR,8aS)-4,7-dimethyl-1-(propan-2-yl)-1,3,4,5,6,8a-hexahydronaphthalen-4a(2H)-ol	[H][C@]12C=C(C)CC[C@@]1(O)[C@@H](C)CC[C@@H]2C(C)C	C15H26O	222.36630	(+)-epicubenol	InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m0/s1	COGPRPSWSKLKTF-GBJTYRQASA-N		chebi:26878		metacyc	CPD-12879;	;formula	C15H26O;	;reaxys	6567253
chebi:133038				gamma-Glu-Leu(1-)		L-gamma-glutamyl-L-leucine(1-)	InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/p-1/t7-,8-/m0/s1	gamma-glutamylleucine(1-)	[NH3+][C@H](C([O-])=O)CCC(=O)N[C@@H](CC(C)C)C([O-])=O	MYFMARDICOWMQP-YUMQZZPRSA-M	259.279	(2S)-2-azaniumyl-5-{[(1S)-1-carboxylato-3-methylbutyl]amino}-5-oxopentanoate	C11H19N2O5	L-gamma-Glu-L-Leu(1-)				formula	C11H19N2O5
chebi:80075				Aeruginopeptin 228B		InChI=1S/C52H72N8O15/c1-6-27(2)42-52(74)75-29(4)43(58-45(67)35(20-22-40(53)65)54-48(70)39(64)26-32-14-18-34(63)19-15-32)49(71)56-37(24-31-12-16-33(62)17-13-31)46(68)55-36-21-23-41(66)60(50(36)72)44(28(3)61)51(73)59(5)38(47(69)57-42)25-30-10-8-7-9-11-30/h7-12,14-16,18-19,27-29,31,33,35-39,41-44,61-64,66H,6,13,17,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67)	1049.17270	NPFMRWVLZMWWHA-UHFFFAOYSA-N	C52H72N8O15	CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(NC(=O)C(CC3CCC(O)C=C3)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(O)Cc3ccc(O)cc3)C(C)OC1=O)C2=O		chebi:35213		kegg	C15747;	;formula	C52H72N8O15
chebi:69633				3beta-acetoxy-7beta,15alpha,22-trihydroxyhopane		NUCRCPGDAUKOEZ-KJMMORIQSA-N	C32H54O5	(3beta,7beta,15alpha)-7,15,22-trihydroxyhopan-3-yl acetate	InChI=1S/C32H54O5/c1-18(33)37-26-13-15-30(7)22-11-10-21-29(6)14-12-19(28(4,5)36)20(29)16-24(34)31(21,8)32(22,9)25(35)17-23(30)27(26,2)3/h19-26,34-36H,10-17H2,1-9H3/t19-,20-,21+,22+,23-,24-,25-,26-,29-,30+,31-,32-/m0/s1	518.76820	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](O)[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H]([C@@H]4C[C@H](O)[C@@]32C)C(C)(C)O)C1(C)C		chebi:47622		reaxys	21969325;	;formula	C32H54O5;	;pmid	21995505
chebi:110483				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		InChI=1S/C26H26N4O5/c31-15-23-25-21(11-19(34-23)12-24(32)29-13-16-5-8-27-9-6-16)20-10-18(3-4-22(20)35-25)30-26(33)17-2-1-7-28-14-17/h1-10,14,19,21,23,25,31H,11-13,15H2,(H,29,32)(H,30,33)/t19-,21+,23-,25-/m1/s1	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC5=CC=NC=C5	C26H26N4O5	474.509	ZUFBUKYSNNXFMC-RIPRBREISA-N				lincs	LSM-21930;	;formula	C26H26N4O5
chebi:69205				fellutamide D		InChI=1S/C29H53N5O8/c1-4-5-6-7-8-9-10-11-12-13-21(36)15-26(40)33-22(16-24(30)38)28(41)34-27(23(37)17-25(31)39)29(42)32-20(18-35)14-19(2)3/h18-23,27,36-37H,4-17H2,1-3H3,(H2,30,38)(H2,31,39)(H,32,42)(H,33,40)(H,34,41)/t20?,21-,22+,23-,27?/m1/s1	C29H53N5O8	GTUJBZDZEFIEQV-MRCGXDCXSA-N	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)NC([C@H](O)CC(N)=O)C(=O)NC(CC(C)C)C=O	599.75980		chebi:17478	chebi:35681	chebi:35779		pmid	21761939;	;formula	C29H53N5O8;	;reaxys	21871415
chebi:71535				(1'S,5'S)-5'-hydroxyaverantin		C[C@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O	C20H20O8	InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12-/m0/s1	GGNDESPZSKTNHV-UFBFGSQYSA-N	388.36800	2-[(1S,5S)-1,5-dihydroxyhexyl]-1,3,6,8-tetrahydroxy-9,10-anthraquinone		chebi:37496		pmid	8368836;	;formula	C20H20O8;	;metacyc	CPD-10164
chebi:74456				4-hydroxy-5-methyl-3-furanone		114.09930	4-hydroxy-5-methylfuran-3(2H)-one	CC1=C(O)C(=O)CO1	C5H6O3	DLVYTANECMRFGX-UHFFFAOYSA-N	InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3		chebi:33823	chebi:3992		cas	19322-27-1;	;reaxys	1616957;	;formula	C5H6O3
chebi:59304				(R)-bromazine hydrochloride		(R)-bromodiphenhydramine HCl	2-[(R)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine hydrochloride	[Cl-].C[NH+](C)CCO[C@H](c1ccccc1)c1ccc(Br)cc1	2-[(R)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanaminium chloride	C17H21BrClNO	InChI=1S/C17H20BrNO.ClH/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;/h3-11,17H,12-13H2,1-2H3;1H/t17-;/m1./s1	ZQDJSWUEGOYDGT-UNTBIKODSA-N	(R)-bromodiphenhydramine hydrochloride	(R)-bromazine HCl	370.71200	(R)-beta-(p-bromobenzhydryloxy)ethyldimethylamine hydrochloride		chebi:59178		drugbank	DB01237;	;formula	C17H21BrClNO
chebi:45711				(4S)-N-hydroxy-4-(methoxyamino)-1-[(4-methoxyphenyl)sulfonyl]-D-prolinamide		N-HYDROXY 1N(4-METHOXYPHENYL)SULFONYL-4-(Z,E-N-METHOXYIMINO)PYRROLIDINE-2R-CARBOXAMIDE	345.37258	[H]ON([H])C(=O)[C@]1([H])N(C([H])([H])[C@@]([H])(N([H])OC([H])([H])[H])C1([H])[H])S(=O)(=O)c1c([H])c([H])c(OC([H])([H])[H])c([H])c1[H]	C13H19N3O6S	(4S)-N-hydroxy-4-(methoxyamino)-1-[(4-methoxyphenyl)sulfonyl]-D-prolinamide	InChI=1S/C13H19N3O6S/c1-21-10-3-5-11(6-4-10)23(19,20)16-8-9(15-22-2)7-12(16)13(17)14-18/h3-6,9,12,15,18H,7-8H2,1-2H3,(H,14,17)/t9-,12+/m0/s1	OJLWCTMBGWSVFC-JOYOIKCWSA-N		chebi:35358	chebi:46770		pdbechem	SPC;	;formula	C13H19N3O6S
chebi:118569				2-[(2R,3S,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide		ISYSKPLJKWXOBQ-SZMVWBNQSA-N	InChI=1S/C19H29N3O5S/c1-22(2)12-6-11-20-19(24)13-15-9-10-17(18(14-23)27-15)21-28(25,26)16-7-4-3-5-8-16/h3-5,7-10,15,17-18,21,23H,6,11-14H2,1-2H3,(H,20,24)/t15-,17-,18-/m0/s1	CN(C)CCCNC(=O)C[C@@H]1C=C[C@@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2	C19H29N3O5S	411.517		chebi:35358		lincs	LSM-30018;	;formula	C19H29N3O5S
chebi:94217				1-(4-fluorophenyl)-3-(4-morpholinyl)-2-phenyl-1-propanone		C19H20FNO2	313.367	InChI=1S/C19H20FNO2/c20-17-8-6-16(7-9-17)19(22)18(15-4-2-1-3-5-15)14-21-10-12-23-13-11-21/h1-9,18H,10-14H2	C1COCCN1CC(C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F	HKPDBQHHTHILOX-UHFFFAOYSA-N				lincs	LSM-4839;	;formula	C19H20FNO2
chebi:108860				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		InChI=1S/C34H37N5O5/c1-22-19-39(23(2)21-40)32(41)18-26-17-27(36-33(42)25-13-15-35-16-14-25)11-12-30(26)44-31(22)20-38(3)34(43)37-29-10-6-8-24-7-4-5-9-28(24)29/h4-17,22-23,31,40H,18-21H2,1-3H3,(H,36,42)(H,37,43)/t22-,23+,31+/m1/s1	595.689	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO	C34H37N5O5	LDEMJBAJJXLTPL-UDKTZTBJSA-N				lincs	LSM-20259;	;formula	C34H37N5O5
chebi:63155				alpha-Neup5Ac-(2->3)-beta-D-Galp		3-O-(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-beta-D-galactopyranose	GKHDMBQTTHCDCR-AQQDFGJOSA-N	Neu5Acalpha2-3Galbeta	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactose	C17H29NO14	InChI=1S/C17H29NO14/c1-5(21)18-9-6(22)2-17(16(28)29,31-13(9)10(24)7(23)3-19)32-14-11(25)8(4-20)30-15(27)12(14)26/h6-15,19-20,22-27H,2-4H2,1H3,(H,18,21)(H,28,29)/t6-,7+,8+,9+,10+,11-,12+,13+,14-,15+,17-/m0/s1	alpha-Neu5Ac-(2->3)-beta-D-Gal	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranose	alphaNeuAc2-3betaGal	471.41050	alpha-D-N-acetylneuraminyl-(2->3)-beta-D-galactose	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	Neu5Aca2-3Galb	NeuAcalpha2-3Galbeta		chebi:61596		pmid	8154046	9203341	19443021	25568069;	;formula	C17H29NO14;	;reaxys	4611129
chebi:131954				GDP-4-amino-3,4,6-trideoxy-alpha-D-threo-hex-3-enopyranose		InChI=1S/C16H24N6O13P2/c1-5-6(17)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)22-4-19-9-12(22)20-16(18)21-13(9)26/h2,4-5,7-8,10-11,14-15,23-25H,3,17H2,1H3,(H,27,28)(H,29,30)(H3,18,20,21,26)/t5-,7+,8-,10-,11-,14-,15-/m1/s1	BUODSFMRSSLUIZ-FFJBUIDMSA-N	GDP-(2S,3S,6R)-3-hydroxy-5-amino-6-methyl-3,6-dihydro-2H-pyran	C16H24N6O13P2	N1(C2=C(C(NC(=N2)N)=O)N=C1)[C@@H]3O[C@H](COP(OP(O[C@@H]4[C@H](C=C([C@H](O4)C)N)O)(O)=O)(O)=O)[C@H]([C@H]3O)O	570.342				metacyc	CPD-16407;	;formula	C16H24N6O13P2;	;pmid	17997582	15610039
chebi:55408				(S)-camphorsulfonate		MIOPJNTWMNEORI-GMSGAONNSA-M	[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonate	C10H15O4S	CC1(C)[C@@H]2CC[C@@]1(CS([O-])(=O)=O)C(=O)C2	231.28900	InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/p-1/t7-,10-/m1/s1		chebi:55384		beilstein	3653224;	;reaxys	3653224;	;formula	C10H15O4S
chebi:74131				aloin B		InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17-,19+,20-,21+/m1/s1	(1S)-1,5-anhydro-1-[(9R)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-D-glucitol	isobarbaloin	AFHJQYHRLPMKHU-WEZNYRQKSA-N	Aloin B	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12	C21H22O9	418.39400		chebi:3992		cas	28371-16-6;	;kegg	C17778;	;pmid	20126360	12203274	12693631	11254203	16827309	9853419;	;formula	C21H22O9;	;reaxys	5655084
chebi:31413		chebi:211390		clobazam		CLOBAZAM	clobazam	CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc12	1-phenyl-5-methyl-8-chloro-1,2,4,5-tetrahydro-2,4-dioxo-3H-1,5-benzodiazepine	7-Chloro-1-methyl-5-phenyl-1,5-dihydro-benzo[b][1,4]diazepine-2,4-dione	7-chloro-1-methyl-5-phenyl-1H-1,5-benzodiazepine-2,4(3H,5H)-dione	C16H13ClN2O2	CXOXHMZGEKVPMT-UHFFFAOYSA-N	300.74000	clobazamum	InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3				wikipedia	Clobazam;	;beilstein	758410;	;kegg	D01253;	;hmdb	HMDB14493;	;formula	300.74000	C16H13ClN2O2;	;drugbank	DB00349;	;cas	22316-47-8;	;patent	US3984398	BE707667;	;pmid	22293514	22242724	22145708	22422635	22982618	22383262	22128252	22964442	19810886	22883278	1977910	22727658	22449211	22695038	21982812	22749457	12873507	23006671	22955137	11129898	16190747	22345881;	;reaxys	758410
chebi:40109				(R)-1-amino-1-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]methanesulfonamide		[H]N([H])[C@@]([H])(c1nnc(s1)N(C([H])([H])[H])C([H])([H])[H])S(=O)(=O)N([H])[H]	InChI=1S/C5H11N5O2S2/c1-10(2)5-9-8-4(13-5)3(6)14(7,11)12/h3H,6H2,1-2H3,(H2,7,11,12)/t3-/m1/s1	PBUMATDKSRINDG-GSVOUGTGSA-N	C5H11N5O2S2	(R)-1-AMINO-1-[5-(DIMETHYLAMINO)-1,3,4-THIADIAZOL-2-YL]METHANESULFONAMIDE	(R)-1-amino-1-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]methanesulfonamide	237.30534		chebi:35358		pdbechem	5DS;	;formula	C5H11N5O2S2
chebi:96770				1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea		526.553	InChI=1S/C24H33F3N6O4/c1-16-11-33(17(2)14-34)22(35)8-5-9-32-12-20(29-30-32)15-37-21(16)13-31(3)23(36)28-19-7-4-6-18(10-19)24(25,26)27/h4,6-7,10,12,16-17,21,34H,5,8-9,11,13-15H2,1-3H3,(H,28,36)/t16-,17+,21+/m1/s1	QOPMKJNNAFOQDN-WWMYMODYSA-N	C24H33F3N6O4	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8149;	;formula	C24H33F3N6O4
chebi:33204				ethylmercury(1+)		ethylmercury(1+)	C2H5Hg	ETHYL MERCURY ION	MJOUBOKSWBMNGQ-UHFFFAOYSA-N	CC[Hg+]	[HgEt](+)	229.65110	InChI=1S/C2H5.Hg/c1-2;/h1H2,2H3;/q;+1		chebi:83725		beilstein	3903035;	;pdbechem	EMC;	;gmelin	323460;	;formula	C2H5Hg
chebi:81446				Istamycin C		XKGUGTMUSMUVIP-GTSDWETFSA-N	CCNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CN)O1	403.51690	C18H37N5O5	InChI=1S/C18H37N5O5/c1-4-22-9-10-5-6-11(20)18(27-10)28-17-12(21)7-13(26-3)15(16(17)25)23(2)14(24)8-19/h10-13,15-18,22,25H,4-9,19-21H2,1-3H3/t10-,11+,12-,13-,15+,16+,17+,18+/m0/s1				kegg	C17995;	;formula	C18H37N5O5
chebi:115099				2-methoxy-4-[[2-(methylthio)anilino]methyl]phenol		C15H17NO2S	MVAFKNJHVWDJGK-UHFFFAOYSA-N	InChI=1S/C15H17NO2S/c1-18-14-9-11(7-8-13(14)17)10-16-12-5-3-4-6-15(12)19-2/h3-9,16-17H,10H2,1-2H3	COC1=C(C=CC(=C1)CNC2=CC=CC=C2SC)O	275.368				lincs	LSM-26560;	;formula	C15H17NO2S
chebi:77717				3,3'-lysobisphosphatidate		O[C@@H](COC([*])=O)COP([O-])(=O)OC[C@@H](O)COC([*])=O	299.14864	Bis(3-acyl-glycerol-sn1)-phosphate	C8H12O10P				formula	C8H12O10P
chebi:97449				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-methyl-6-oxo-N-[(1R)-1-phenylethyl]-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C[C@H](C1=CC=CC=C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CC=NC=C5)[C@H]3N2C)CO	InChI=1S/C26H28N4O3/c1-16(17-6-4-3-5-7-17)28-25(32)24-21(15-31)20-14-30-22(23(20)29(24)2)9-8-19(26(30)33)18-10-12-27-13-11-18/h3-13,16,20-21,23-24,31H,14-15H2,1-2H3,(H,28,32)/t16-,20-,21-,23+,24-/m1/s1	XRCXBUPUCMDVHO-DTVKDGSMSA-N	C26H28N4O3	444.527				lincs	LSM-8828;	;formula	C26H28N4O3
chebi:122144				4-methyl-2-[3-methyl-4-(3-methylphenyl)azo-5-oxo-4H-pyrazol-1-yl]-5-thiazolecarboxylic acid ethyl ester		VWWACEFJSDMIAT-UHFFFAOYSA-N	CCOC(=O)C1=C(N=C(S1)N2C(=O)C(C(=N2)C)N=NC3=CC=CC(=C3)C)C	C18H19N5O3S	385.442	InChI=1S/C18H19N5O3S/c1-5-26-17(25)15-12(4)19-18(27-15)23-16(24)14(11(3)22-23)21-20-13-8-6-7-10(2)9-13/h6-9,14H,5H2,1-4H3				lincs	LSM-33587;	;formula	C18H19N5O3S
chebi:28994		chebi:22805	chebi:10405		beta-D-hamamelose		InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m1/s1	180.15588	beta-D-Hamamelopyranose	C6H12O6	2-C-(hydroxymethyl)-beta-D-ribopyranose	Hamamelose	LPZIZDWZKIXVRZ-KVTDHHQDSA-N	OC[C@]1(O)[C@H](O)OC[C@@H](O)[C@H]1O		chebi:18004		beilstein	1724545;	;cas	4573-78-8;	;kegg	C08351	C01906;	;knapsack	C00001124;	;formula	C6H12O6
chebi:94934				1-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-fluorophenyl)urea		InChI=1S/C29H32ClFN4O6S/c1-18-15-35(19(2)17-36)28(37)24-5-4-6-25(33-29(38)32-22-11-9-21(31)10-12-22)27(24)41-26(18)16-34(3)42(39,40)23-13-7-20(30)8-14-23/h4-14,18-19,26,36H,15-17H2,1-3H3,(H2,32,33,38)/t18-,19-,26+/m1/s1	619.106	C29H32ClFN4O6S	OZYYCECXSZQYIA-UDCNLSRBSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO		chebi:35358		lincs	LSM-6153;	;formula	C29H32ClFN4O6S
chebi:68105				beta-sitostenone		RUVUHIUYGJBLGI-XJZKHKOHSA-N	Stigmast-4-en-3-one	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,24-27H,7-17H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C	412.69080	C29H48O				chemidplus	0001058613;	;pmid	21469696;	;formula	C29H48O
chebi:99662				(3S,6aR,8R,10aR)-N-(3-chlorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		QYSMODXJNCJWNA-RUWBUGSCSA-N	C26H32ClN3O5	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3C(=O)NC4=CC(=CC=C4)Cl)O	InChI=1S/C26H32ClN3O5/c1-17(18-6-3-2-4-7-18)28-25(32)13-22-10-11-23-24(35-22)16-34-15-21(31)14-30(23)26(33)29-20-9-5-8-19(27)12-20/h2-9,12,17,21-24,31H,10-11,13-16H2,1H3,(H,28,32)(H,29,33)/t17-,21-,22+,23+,24-/m0/s1	502.003				lincs	LSM-11041;	;formula	C26H32ClN3O5
chebi:129381				1-[(2S,3R)-1-(cyclopropylmethyl)-3-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-1,6-diazaspiro[3.3]heptan-6-yl]-1-propanone		CCC(=O)N1CC2(C1)[C@@H]([C@H](N2CC3CC3)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F	MMVJOWJTRVCHLX-ISKFKSNPSA-N	408.509	C25H29FN2O2	InChI=1S/C25H29FN2O2/c1-2-23(30)27-15-25(16-27)24(22(14-29)28(25)13-17-6-7-17)19-10-8-18(9-11-19)20-4-3-5-21(26)12-20/h3-5,8-12,17,22,24,29H,2,6-7,13-16H2,1H3/t22-,24-/m1/s1				lincs	LSM-40932;	;formula	C25H29FN2O2
chebi:69921				JBIR-57		UWRBCOGQVDTYGV-NWDGAFQWSA-N	380.43870	InChI=1S/C18H28N4O5/c1-8(2)7-12(15(23)20-11(6)18(26)27)21-17(25)14-10(5)19-16(24)13(22-14)9(3)4/h8-9,11-12H,7H2,1-6H3,(H,19,24)(H,20,23)(H,21,25)(H,26,27)/t11-,12+/m0/s1	CC(C)C[C@@H](NC(=O)c1nc(C(C)C)c(=O)[nH]c1C)C(=O)N[C@@H](C)C(O)=O	C18H28N4O5	N-[(6-Isopropyl-3-methyl-5-oxo-4,5-dihydro-2-pyrazinyl)carbonyl]-D-leucyl-L-alanine		chebi:16670		pmid	21728289;	;formula	C18H28N4O5
chebi:111203				2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thio]propanoic acid methyl ester		OVFVNXZKMPNLJV-UHFFFAOYSA-N	InChI=1S/C6H8N2O2S3/c1-3(4(9)10-2)12-6-8-7-5(11)13-6/h3H,1-2H3,(H,7,11)	CC(C(=O)OC)SC1=NNC(=S)S1	236.338	C6H8N2O2S3		chebi:35683		lincs	LSM-22659;	;formula	C6H8N2O2S3
chebi:124797				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		466.574	InChI=1S/C26H34N4O4/c1-17-13-30(18(2)16-31)26(33)22-12-21(28-25(32)20-4-5-20)6-7-23(22)34-24(17)15-29(3)14-19-8-10-27-11-9-19/h6-12,17-18,20,24,31H,4-5,13-16H2,1-3H3,(H,28,32)/t17-,18+,24+/m1/s1	QDSHHCHLIAQNJH-YTZAWJCFSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	C26H34N4O4				lincs	LSM-36239;	;formula	C26H34N4O4
chebi:31042				4-(1-hydroxyethyl)phenol		C8H10O2	InChI=1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3	4-(1-Hydroxyethyl)phenol	1-(4'-Hydroxyphenyl)ethanol	CC(O)c1ccc(O)cc1	4-Hydroxy-alpha-methyl-benzenemethanol	PMRFBLQVGJNGLU-UHFFFAOYSA-N	4-Hydroxy-alpha-methylbenzyl alcohol	138.16380	4-(1-hydroxyethyl)phenol		chebi:22743		cas	2380-91-8;	;kegg	C13638;	;reaxys	2206157;	;formula	C8H10O2
chebi:29632				Mureidomycin A		CSCCC(NC(=O)NC(Cc1cccc(O)c1)C(O)=O)C(=O)NC(C(C)N(C)C(=O)C(N)Cc1cccc(O)c1)C(=O)N\\C=C1\\C[C@@H](O)[C@@H](O1)n1ccc(=O)[nH]c1=O	MRD A	LLINEOOFHRQODR-QQCWUGGYSA-N	InChI=1S/C38H48N8O12S/c1-20(45(2)34(53)26(39)16-21-6-4-8-23(47)14-21)31(33(52)40-19-25-18-29(49)35(58-25)46-12-10-30(50)43-38(46)57)44-32(51)27(11-13-59-3)41-37(56)42-28(36(54)55)17-22-7-5-9-24(48)15-22/h4-10,12,14-15,19-20,26-29,31,35,47-49H,11,13,16-18,39H2,1-3H3,(H,40,52)(H,44,51)(H,54,55)(H2,41,42,56)(H,43,50,57)/b25-19-/t20?,26?,27?,28?,29-,31?,35-/m1/s1	Mureidomycin A	840.902	C38H48N8O12S		chebi:16670		cas	114797-04-5;	;kegg	C12007;	;formula	C38H48N8O12S
chebi:82285				ortho-Aminoazotoluene		C14H15N3	InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3/b17-16+	225.28900	Cc1ccccc1\\N=N\\c1ccc(N)c(C)c1	C.I. Solvent Yellow 3	PFRYFZZSECNQOL-WUKNDPDISA-N				cas	97-56-3;	;kegg	C19188;	;formula	C14H15N3
chebi:90631				5-hydroperoxy-15-HETE(1-)		InChI=1S/C20H32O5/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(25-24)16-12-17-20(22)23/h5-8,10-11,14-15,18-19,21,24H,2-4,9,12-13,16-17H2,1H3,(H,22,23)/p-1/b7-5-,8-6-,14-10+,15-11+	AZHSPOPOMNJPFD-PCTZFDORSA-M	C(CCC)CC(/C=C/C=C\\C/C=C\\C=C\\C(CCCC([O-])=O)OO)O	5-hydroperoxy-15-hydroxy-(6E,8Z,11Z,13E)-eicosatetraenoate	(6E,8Z,11Z,13E)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoate	351.458	C20H31O5		chebi:76567	chebi:64012	chebi:59835	chebi:62937	chebi:57560		pmid	8615788;	;formula	C20H31O5
chebi:82631				N-threonyl-glycosylphosphatidylinositolethanolamine				chebi:24409		formula	
chebi:64998		chebi:77849		nicotine blue(2-)		nicotine blue	InChI=1S/C10H6N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H,11,15,17)(H,12,16,18)/p-2/b4-3+	(5E)-6-hydroxy-5-(2-hydroxy-5-oxido-6-oxopyridin-3(6H)-ylidene)-2-oxo-2,5-dihydropyridin-3-olate	248.14970	JUTQRXXDIORLET-ONEGZZNKSA-L	C10H4N2O6	OC1=C\\C(C([O-])=NC1=O)=C1\\C=C(O)C(=O)N=C1[O-]				pmid	17293530;	;formula	248.14970	C10H4N2O6;	;metacyc	CPD-14081
chebi:102793				N-[(4R,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenoxybenzamide		559.654	C32H37N3O6	JEUTXNUWCDUCFH-NPKFRGRUSA-N	InChI=1S/C32H37N3O6/c1-21-18-35(23(3)36)22(2)20-40-29-16-13-25(17-28(29)32(38)34(4)19-30(21)39-5)33-31(37)24-11-14-27(15-12-24)41-26-9-7-6-8-10-26/h6-17,21-22,30H,18-20H2,1-5H3,(H,33,37)/t21-,22-,30-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C)C(=O)C		chebi:35618		lincs	LSM-14139;	;formula	C32H37N3O6
chebi:96598				4-[(4S,5R)-5-[[[cyclobutyl(oxo)methyl]-methylamino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		InChI=1S/C29H39N3O6S/c1-19-16-32(20(2)18-33)39(36,37)27-14-13-24(21-9-11-23(12-10-21)28(34)30(3)4)15-25(27)38-26(19)17-31(5)29(35)22-7-6-8-22/h9-15,19-20,22,26,33H,6-8,16-18H2,1-5H3/t19-,20+,26-/m0/s1	C29H39N3O6S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@H]1CN(C)C(=O)C4CCC4)[C@H](C)CO	SWUCWXMCDNCWDY-UNVFRBQDSA-N	557.704		chebi:22702		lincs	LSM-7977;	;formula	C29H39N3O6S
chebi:96657				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C16H29N5O3	DOGJCEWMCMFHOH-VNHYZAJKSA-N	InChI=1S/C16H29N5O3/c1-12-8-21(13(2)10-22)16(23)5-4-6-20-9-14(18-19-20)11-24-15(12)7-17-3/h9,12-13,15,17,22H,4-8,10-11H2,1-3H3/t12-,13+,15-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CNC)N=N2)[C@@H](C)CO	339.434		chebi:24995		lincs	LSM-8036;	;formula	C16H29N5O3
chebi:108386				N-[[4-(dimethylamino)phenyl]methyl]-2-[methyl(8-quinolinylsulfonyl)amino]acetamide		HSQQAHYDHSIDCH-UHFFFAOYSA-N	InChI=1S/C21H24N4O3S/c1-24(2)18-11-9-16(10-12-18)14-23-20(26)15-25(3)29(27,28)19-8-4-6-17-7-5-13-22-21(17)19/h4-13H,14-15H2,1-3H3,(H,23,26)	CN(C)C1=CC=C(C=C1)CNC(=O)CN(C)S(=O)(=O)C2=CC=CC3=C2N=CC=C3	412.507	C21H24N4O3S				lincs	LSM-19762;	;formula	C21H24N4O3S
chebi:89536				PC(18:3(9Z,12Z,15Z)/14:0)		PC(18:3/14:0)	GPCho(32:3)	Lecithin	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(18:3n3/14:0)	InChI=1S/C40H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h8,10,14,16,19-20,38H,6-7,9,11-13,15,17-18,21-37H2,1-5H3/b10-8-,16-14-,20-19-/t38-/m1/s1	C40H74NO8P	GPCho(18:3n3/14:0)	PC(18:3w3/14:0)	GPCho(18:3w3/14:0)	Phosphatidylcholine(18:3n3/14:0)	trimethyl(2-{[(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)azanium	Phosphatidylcholine(18:3w3/14:0)	Phosphatidylcholine(18:3/14:0)	1-alpha-Linolenoyl-2-myristoyl-sn-glycero-3-phosphocholine	GPCho(18:3/14:0)	Phosphatidylcholine(32:3)	727.993	1-a-Linolenoyl-2-myristoyl-sn-glycero-3-phosphocholine	FJUVFXSFGYBNBR-XPTMXNASSA-N	PC(32:3)	PC aa C32:3		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08196;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C40H74NO8P;	;pmid	24023812
chebi:97246				2-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		ONWIHRBTLGPDKS-DRSNIGMVSA-N	557.658	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C	InChI=1S/C24H32FN3O7S2/c1-16-13-28(36(5,30)31)17(2)15-35-21-11-10-18(12-19(21)24(29)27(3)14-22(16)34-4)26-37(32,33)23-9-7-6-8-20(23)25/h6-12,16-17,22,26H,13-15H2,1-5H3/t16-,17-,22-/m1/s1	C24H32FN3O7S2		chebi:24995		lincs	LSM-8625;	;formula	C24H32FN3O7S2
chebi:41363				N-\{3-[(4-\{[3-(trifluoromethyl)phenyl]amino\}pyrimidin-2-yl)amino]phenyl\}cyclopropanecarboxamide		InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)	C21H18F3N5O	[H]N(c1nc([H])c([H])c(n1)N([H])c1c([H])c([H])c([H])c(c1[H])C(F)(F)F)c1c([H])c([H])c([H])c(N([H])C(=O)C2([H])C([H])([H])C2([H])[H])c1[H]	413.39593	N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE	N-{3-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]phenyl}cyclopropanecarboxamide	RDTDWGQDFJPTPD-UHFFFAOYSA-N		chebi:29347		pdbechem	CC3;	;formula	C21H18F3N5O
chebi:107545				1-[1-(4-tert-butylphenyl)ethylideneamino]-3-propan-2-ylthiourea		InChI=1S/C16H25N3S/c1-11(2)17-15(20)19-18-12(3)13-7-9-14(10-8-13)16(4,5)6/h7-11H,1-6H3,(H2,17,19,20)	PKDRJTVWRAJXJM-UHFFFAOYSA-N	C16H25N3S	CC(C)NC(=S)NN=C(C)C1=CC=C(C=C1)C(C)(C)C	291.456				lincs	LSM-18901;	;formula	C16H25N3S
chebi:63288				3-O-(alpha-L-olivosyl)erythronolide B		(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-4-{[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione	3-O-(alpha-L-olivosyl)erythronolide B	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C	C27H48O10	CZYMLHVRCKEDAU-CELNTJITSA-N	L-olivosyl-erythronolide B	InChI=1S/C27H48O10/c1-9-19-13(3)22(30)14(4)21(29)12(2)11-27(8,34)25(32)15(5)24(16(6)26(33)36-19)37-20-10-18(28)23(31)17(7)35-20/h12-20,22-25,28,30-32,34H,9-11H2,1-8H3/t12-,13+,14+,15+,16-,17+,18+,19-,20+,22+,23+,24+,25-,27-/m1/s1	532.66400	(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-4,6,7,12-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxooxacyclotetradecan-4-yl 2,6-dideoxy-alpha-Larabino-hexopyranoside	3-L-olivosyl-erythronolide B		chebi:25106		pmid	11514520	10770761;	;formula	C27H48O10
chebi:16815		chebi:12811	chebi:23912		enol-phenylpyruvate		2-hydroxy-3-phenylprop-2-enoate	enol-Phenylpyruvate	OC(=Cc1ccccc1)C([O-])=O	2-Hydroxy-3-phenylpropenoate	163.15008	DEDGUGJNLNLJSR-UHFFFAOYSA-M	enol-phenylpyruvate	C9H7O3	2-hydroxy-3-phenylacrylate	InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/p-1		chebi:26008	chebi:36059		kegg	C02763;	;formula	C9H7O3
chebi:64323				memantine hydrochloride		InChI=1S/C12H21N.ClH/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10;/h9H,3-8,13H2,1-2H3;1H	LDDHMLJTFXJGPI-UHFFFAOYSA-N	Namenda	215.76300	1-Amino-3,5-dimethyladamantane hydrochloride	Memantine HCl	3,5-dimethyladamantan-1-amine hydrochloride	Cl.CC12CC3CC(C)(C1)CC(N)(C3)C2	3,5-Dimethyl-1-adamantanamine hydrochloride	3,5-dimethyltricyclo(3.3.1.1(3,7))decan-1-amine hydrochloride	C12H22ClN	3,5-dimethyladamantan-1-aminium chloride	memantine.HCl				kegg	D04905;	;formula	C12H22ClN;	;drugbank	DB01043;	;cas	41100-52-1;	;patent	US2011282100	WO2011125062;	;pmid	19196860	20703320	22214393	21893967	21792308	21875407	20013176	20926740	21220675	21268245	21213317;	;reaxys	6573843
chebi:82766				2-O-(alpha-D-glucopyranosyl)glycerol		InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9+/m1/s1	AQTKXCPRNZDOJU-ZEBDFXRSSA-N	2-O-(alpha-D-glucosyl)glycerol	2-O-(alpha-D-glucopyranosyl)glycerol	OCC(CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1,3-dihydroxypropan-2-yl alpha-D-glucopyranoside	254.23440	C9H18O8	2-glyceryl alpha-D-glucopyranoside		chebi:22390	chebi:24287		kegg	C11546;	;reaxys	84104;	;pmid	19946880	24828502	24466148	19025748	20416864;	;formula	C9H18O8;	;metacyc	CPD-16855
chebi:109809				1-(3,4-dichlorophenyl)-3-(3,5-dimethylphenyl)thiourea		C15H14Cl2N2S	325.258	InChI=1S/C15H14Cl2N2S/c1-9-5-10(2)7-12(6-9)19-15(20)18-11-3-4-13(16)14(17)8-11/h3-8H,1-2H3,(H2,18,19,20)	CC1=CC(=CC(=C1)NC(=S)NC2=CC(=C(C=C2)Cl)Cl)C	LSLBZAFVKUEBJS-UHFFFAOYSA-N				lincs	LSM-21237;	;formula	C15H14Cl2N2S
chebi:70338				(22E,24R)-ergosta-7,22-diene-3beta,6beta-diol		414.66360	HGGDUZQCHPXQPL-DJTZJKDYSA-N	(3beta,6beta,22E)-ergosta-7,22-diene-3,6-diol	InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,16-20,22-26,29-30H,9-15H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,25?,26+,27+,28+/m0/s1	CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C28H46O2		chebi:36836		pmid	21043476;	;formula	C28H46O2;	;reaxys	5302651
chebi:20899				D-alloisoleucine		131.17296	allo-D-isoleucine	CC[C@H](C)[C@@H](N)C(O)=O	(2R,3S)-2-amino-3-methylpentanoic acid	InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1	D-alloisoleucine	AGPKZVBTJJNPAG-CRCLSJGQSA-N	C6H13NO2		chebi:16733	chebi:22359		beilstein	1721794;	;cas	1509-35-9;	;gmelin	1317451;	;formula	C6H13NO2
chebi:93322				N-(2,4-dimethylphenyl)-N'-[(5-methyl-2-furanyl)methylideneamino]butanediamide		327.378	CC1=CC(=C(C=C1)NC(=O)CCC(=O)NN=CC2=CC=C(O2)C)C	C18H21N3O3	UKDYWCMFIIYJNB-UHFFFAOYSA-N	InChI=1S/C18H21N3O3/c1-12-4-7-16(13(2)10-12)20-17(22)8-9-18(23)21-19-11-15-6-5-14(3)24-15/h4-7,10-11H,8-9H2,1-3H3,(H,20,22)(H,21,23)		chebi:13248		lincs	LSM-3682;	;formula	C18H21N3O3
chebi:34781				HMR1556		C15H20N2O4S	CCS(=O)(=O)N(C)C1C(O)C(C)(C)Oc2ccc(cc12)C#N	HVSJHHXUORMCGK-UHFFFAOYSA-N	HMR1556	InChI=1S/C15H20N2O4S/c1-5-22(19,20)17(4)13-11-8-10(9-16)6-7-12(11)21-15(2,3)14(13)18/h6-8,13-14,18H,5H2,1-4H3	324.397				lincs	LSM-1847;	;kegg	C13778;	;formula	C15H20N2O4S
chebi:97569				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		IXBLMXNUAYKSQM-OZOIZYBVSA-N	508.445	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC(F)(F)F	InChI=1S/C24H23F3N2O7/c25-24(26,27)10-28-21(31)8-14-7-16-15-6-13(2-4-17(15)36-22(16)20(9-30)35-14)29-23(32)12-1-3-18-19(5-12)34-11-33-18/h1-6,14,16,20,22,30H,7-11H2,(H,28,31)(H,29,32)/t14-,16-,20-,22+/m0/s1	C24H23F3N2O7				lincs	LSM-8948;	;formula	C24H23F3N2O7
chebi:127543				4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		410.469	C25H22N4O2	C1CN([C@@H]2[C@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=C(C=C4)C#N)CO)C(=O)C5=CN=CC=C5	BPVFUIBYYGTDID-AGILITTLSA-N	InChI=1S/C25H22N4O2/c26-13-16-3-5-17(6-4-16)18-7-8-22-21(12-18)24-20(23(15-30)28-22)9-11-29(24)25(31)19-2-1-10-27-14-19/h1-8,10,12,14,20,23-24,28,30H,9,11,15H2/t20-,23-,24-/m1/s1				lincs	LSM-39101;	;formula	C25H22N4O2
chebi:61725				oct-2-enal		LVBXEMGDVWVTGY-UHFFFAOYSA-N	2-octen-1-al	oct-2-en-1-al	C8H14O	2-octenal	126.19620	[H]C(=O)C([H])=C([H])CCCCC	oct-2-enal	InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3		chebi:51688	chebi:61870		pmid	23543734	20736172;	;cas	2363-89-5;	;reaxys	1751699;	;formula	C8H14O;	;lipid_maps_instance	LMFA06000029
chebi:116449				1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)-5-tetrazolyl]methyl]-4-phenylpiperazine		COC1=C(C=C(C=C1)C(C2=NN=NN2CC3=CC=CS3)N4CCN(CC4)C5=CC=CC=C5)OC	476.596	C25H28N6O2S	XKYQUQDMGJYQSS-UHFFFAOYSA-N	InChI=1S/C25H28N6O2S/c1-32-22-11-10-19(17-23(22)33-2)24(25-26-27-28-31(25)18-21-9-6-16-34-21)30-14-12-29(13-15-30)20-7-4-3-5-8-20/h3-11,16-17,24H,12-15,18H2,1-2H3				lincs	LSM-27903;	;formula	C25H28N6O2S
chebi:97489				N-[(3,4-dichlorophenyl)methyl]-2-[(2R,5S,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide		InChI=1S/C21H23Cl2FN2O5S/c22-17-7-1-13(9-18(17)23)11-25-21(28)10-15-4-8-19(20(12-27)31-15)26-32(29,30)16-5-2-14(24)3-6-16/h1-3,5-7,9,15,19-20,26-27H,4,8,10-12H2,(H,25,28)/t15-,19+,20+/m1/s1	505.389	IBEFNTNFDPOULD-XPGWFJOJSA-N	C21H23Cl2FN2O5S	C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCC2=CC(=C(C=C2)Cl)Cl)CO)NS(=O)(=O)C3=CC=C(C=C3)F				lincs	LSM-8868;	;formula	C21H23Cl2FN2O5S
chebi:58273				aldehydo-D-ribose 5-phosphate(2-)		C5H9O8P	5-O-phosphonato-D-ribose	InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1	D-ribose 5-phosphate dianion	D-ribose 5-phosphate	228.09390	PPQRONHOSHZGFQ-LMVFSUKVSA-L	O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)C=O				beilstein	3675971;	;metacyc	RIBOSE-5P;	;formula	C5H9O8P
chebi:34111				1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycerol		1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycerol	C35H66O4	550.897	JIVLVDABBQIAOL-RDUBIJJSSA-N	CCCCCCCCCCCC\\C=C/OC[C@H](CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC	InChI=1S/C35H66O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35(37)39-34(32-36)33-38-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,29,31,34,36H,3-16,19-28,30,32-33H2,1-2H3/b18-17-,31-29-/t34-/m0/s1		chebi:24353		kegg	C13864;	;formula	C35H66O4
chebi:72912				cardiolipin 76:6(2-)		C85H152O17P2	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	CL 76:6	1508.0537		chebi:62237		pmid	18454555	18373617	18703489;	;formula	C85H152O17P2
chebi:77593				2-oleoyl-sn-glycero-3-phosphate(2-)		(2R)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl phosphate	ZOOLJLSXNRZLDH-GDCKJWNLSA-L	434.50500	2-(9Z-octadecenoyl)-sn-glycero-3-phosphate	2-(9Z)-octadecenoyl-sn-glycero-3-phosphate(2-)	C21H39O7P	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])([O-])=O	InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)28-20(18-22)19-27-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/p-2/b10-9-/t20-/m1/s1	LPA 0:0/18:1(omega-9)(2-)		chebi:84973	chebi:64982		formula	C21H39O7P
chebi:61219		chebi:9312		succinylcholine chloride (anhydrous)		suxamethonium chloride	suxamethonii chloridum	2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(N,N,N-trimethylethanaminium) dichloride	361.30500	YOEWQQVKRJEPAE-UHFFFAOYSA-L	suxamethonium chloride (anhydrous)	anhydrous suxamethonium chloride	succinyldicholine dichloride (anhydrous)	[Cl-].[Cl-].C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C	cloruro de suxametonio	InChI=1S/C14H30N2O4.2ClH/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2	Chlorsuccinylcholin	bis(succinyldichlorocholine)	succinylcholine dichloride (anhydrous)	succinyldicholine dichloride	succinylcholine dichloride	suxamethonium dichloride	(2-hydroxyethyl)trimethylammonium chloride succinate	bis(2-dimethylaminoethyl)succinate bis(methochloride)	anhydrous succinyldicholine dichloride	2-dimethylaminoethyl succinate dimethochloride	anhydrous succinylcholine dichloride	chlorure de succinilcoline	C14H30Cl2N2O4	anhydrous succinylcholine chloride				wikipedia	Succinylcholine;	;kegg	D00766;	;formula	C14H30Cl2N2O4;	;cas	71-27-2;	;drugbank	DB00202;	;reaxys	3922827
chebi:98672				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[4-oxanyl(oxo)methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		CYYYAXPAVULRAL-PFSLXQJOSA-N	COC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4CCOCC4	405.442	InChI=1S/C21H27NO7/c1-26-19(24)10-14-9-16-15-8-13(22-21(25)12-4-6-27-7-5-12)2-3-17(15)29-20(16)18(11-23)28-14/h2-3,8,12,14,16,18,20,23H,4-7,9-11H2,1H3,(H,22,25)/t14-,16-,18-,20+/m0/s1	C21H27NO7				lincs	LSM-10051;	;formula	C21H27NO7
chebi:115269				N-[(5R,6S,9R)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		HUUYFVWWRMTXKP-CEYNDMKZSA-N	C28H41N3O5	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CCCCC4	499.643	InChI=1S/C28H41N3O5/c1-18-15-31(27(33)21-8-6-5-7-9-21)19(2)17-36-24-14-22(29-26(32)20-10-11-20)12-13-23(24)28(34)30(3)16-25(18)35-4/h12-14,18-21,25H,5-11,15-17H2,1-4H3,(H,29,32)/t18-,19+,25-/m0/s1		chebi:24995		lincs	LSM-26726;	;formula	C28H41N3O5
chebi:87289				4alpha-hydroxymethyl-4beta-methylzymosterol		LEUVIESGHNFBEK-WKYRUEGDSA-N	C29H48O2	C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1CC3	428.69020	4alpha-(hydroxymethyl)-4-methyl-5alpha-cholesta-8,24-dien-3beta-ol	InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,20,22-23,25-26,30-31H,7,9-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1	(3beta,4alpha,5alpha)-4-(hydroxymethyl)-4-methylcholesta-8,24-dien-3-ol	4alpha-hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol		chebi:35348		hmdb	HMDB12170;	;metacyc	CPD-4575;	;formula	C29H48O2
chebi:104730				4,4,4-trifluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-41(5,37)38)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)25(35)11-12-27(28,29)30/h9-10,14,18-20,24,31,34H,6-8,11-13,15-17H2,1-5H3/t18-,19+,20+,24-/m0/s1	LBVOXJOHMPITGR-SMOZNVCYSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	609.701	C27H42F3N3O7S		chebi:24995		lincs	LSM-16093;	;formula	C27H42F3N3O7S
chebi:57727				N-formylmethanofuran(5-)		C35H39N4O16	N-formylmethanofuran pentaanion	771.70140	N-formylmethanofuran	RGBIJPWAWLXPOC-XUJYPJAKSA-I	InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/p-5/t24-,25+,26-,27-/m0/s1	[O-]C(=O)CC[C@H]([C@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCc1ccc(OCc2coc(CNC=O)c2)cc1)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O				formula	C35H39N4O16
chebi:122670				1-[(5S,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		448.557	FGFJNWQPGUBCRY-CKJXQJPGSA-N	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C)C)OC)C	C23H36N4O5	InChI=1S/C23H36N4O5/c1-7-10-24-23(30)25-18-8-9-19-20(11-18)32-14-16(3)27(17(4)28)12-15(2)21(31-6)13-26(5)22(19)29/h8-9,11,15-16,21H,7,10,12-14H2,1-6H3,(H2,24,25,30)/t15-,16-,21+/m0/s1		chebi:24995		lincs	LSM-34113;	;formula	C23H36N4O5
chebi:93271				5-(1-piperazinylsulfonyl)isoquinoline		UPTYCYWTFGTCCG-UHFFFAOYSA-N	C13H15N3O2S	InChI=1S/C13H15N3O2S/c17-19(18,16-8-6-14-7-9-16)13-3-1-2-11-10-15-5-4-12(11)13/h1-5,10,14H,6-9H2	277.344	C1CN(CCN1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3				lincs	LSM-3622;	;formula	C13H15N3O2S
chebi:79279				(3R)-3,13-dihydroxytridecanoic acid		QKFYXWQWAMGHHJ-GFCCVEGCSA-N	(3R)-3,13-dihydroxytridecanoic acid	InChI=1S/C13H26O4/c14-10-8-6-4-2-1-3-5-7-9-12(15)11-13(16)17/h12,14-15H,1-11H2,(H,16,17)/t12-/m1/s1	246.34310	OCCCCCCCCCC[C@@H](O)CC(O)=O	C13H26O4		chebi:15904	chebi:61355	chebi:85678	chebi:10615	chebi:35972		formula	C13H26O4
chebi:123811				N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		605.788	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC	C31H47N3O7S	InChI=1S/C31H47N3O7S/c1-22-19-34(23(2)21-35)31(36)28-18-25(32(4)5)11-16-29(28)41-24(3)10-8-9-17-40-30(22)20-33(6)42(37,38)27-14-12-26(39-7)13-15-27/h11-16,18,22-24,30,35H,8-10,17,19-21H2,1-7H3/t22-,23-,24+,30-/m1/s1	OKIGVZMNGZVCJM-HTWFIQDWSA-N		chebi:24995		lincs	LSM-35253;	;formula	C31H47N3O7S
chebi:66083				interiotherin B		2-Butenoic acid, 2-methyl-, (5S,6S,7S,13aS)-5,6,7,8-tetrahydro-6-hydroxy-13,14-dimethoxy-6,7-dimethylcycloocta(1,2-f:3,4-f')bis(1,3)benzodioxol-5-yl ester, (2Z)-	InChI=1S/C27H30O9/c1-7-13(2)26(28)36-25-16-10-18-22(35-12-33-18)24(31-6)20(16)19-15(8-14(3)27(25,4)29)9-17-21(23(19)30-5)34-11-32-17/h7,9-10,14,25,29H,8,11-12H2,1-6H3/b13-7-/t14-,25-,27-/m0/s1	KIOQRWNZGHZFHB-UFZBKZSQSA-N	C27H30O9	498.52170	COc1c2OCOc2cc2C[C@H](C)[C@](C)(O)[C@@H](OC(=O)C(\\C)=C/C)c3cc4OCOc4c(OC)c3-c12		chebi:35618	chebi:35748		cas	181701-07-5;	;pmid	23945017	8946749	21232955	12350139;	;formula	C27H30O9;	;reaxys	9305287
chebi:61687				cis-muurola-3,5-diene		204.35110	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,9-10,12-14H,6-8H2,1-4H3/t12-,13-,14+/m1/s1	cis-muurola-3,5-diene	JOCWPECWTZZSSX-MCIONIFRSA-N	[H][C@@]12CC=C(C)C=C1[C@H](CC[C@H]2C)C(C)C	(1R,4R,4aS)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5-hexahydronaphthalene	C15H24				metacyc	CPD-10707;	;pmid	16083926;	;formula	C15H24;	;reaxys	8484960
chebi:107993				4-[[2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazin-6-yl]-oxomethyl]-1-piperazinecarboxylic acid ethyl ester		MAWWLDSICPSISK-UHFFFAOYSA-N	CCOC(=O)N1CCN(CC1)C(=O)C2=CC3=C(C=C2)SC(=CC4=CC(=CC=C4)C)C(=O)N3	InChI=1S/C24H25N3O4S/c1-3-31-24(30)27-11-9-26(10-12-27)23(29)18-7-8-20-19(15-18)25-22(28)21(32-20)14-17-6-4-5-16(2)13-17/h4-8,13-15H,3,9-12H2,1-2H3,(H,25,28)	451.540	C24H25N3O4S				lincs	LSM-19370;	;formula	C24H25N3O4S
chebi:132523				alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc(PP-Dol)(2-)		(C5H8)n.C108H182N2O77P2	0.0	alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc-diphosphodolichol		chebi:57570	chebi:61949		metacyc	CPD-18076;	;formula	(C5H8)n.C108H182N2O77P2
chebi:81977				Thidiazuron		C9H8N4OS	220.25100	O=C(Nc1cnns1)Nc1ccccc1	InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)	HFCYZXMHUIHAQI-UHFFFAOYSA-N				cas	51707-55-2;	;kegg	C18812;	;formula	C9H8N4OS
chebi:87338				ethyl 9-decenoate		BKOJTZORTHALGP-UHFFFAOYSA-N	C12H22O2	198.30190	ethyl dec-9-enoate	InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3H,1,4-11H2,2H3	CCOC(=O)CCCCCCCC=C		chebi:78206		cas	67233-91-4;	;reaxys	1906615;	;formula	C12H22O2;	;pmid	18243877
chebi:97919				2-[(3R,6aS,8S,10aS)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide		COCCNC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2S(=O)(=O)C3=CC=CC=C3F)O	460.519	ZIIKQONHXRNGRF-MXSMSXNCSA-N	InChI=1S/C20H29FN2O7S/c1-28-9-8-22-20(25)10-15-6-7-17-18(30-15)13-29-12-14(24)11-23(17)31(26,27)19-5-3-2-4-16(19)21/h2-5,14-15,17-18,24H,6-13H2,1H3,(H,22,25)/t14-,15+,17+,18-/m1/s1	C20H29FN2O7S		chebi:35358		lincs	LSM-9298;	;formula	C20H29FN2O7S
chebi:122838				2-[(1R,3R,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide		JNBFYQYHHCPVEU-CKJDJMSUSA-N	C23H23F4N3O5	InChI=1S/C23H23F4N3O5/c24-16-3-1-2-4-17(16)30-22(33)29-12-5-6-18-14(7-12)15-8-13(34-19(10-31)21(15)35-18)9-20(32)28-11-23(25,26)27/h1-7,13,15,19,21,31H,8-11H2,(H,28,32)(H2,29,30,33)/t13-,15-,19-,21+/m1/s1	497.440	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC(F)(F)F				lincs	LSM-34281;	;formula	C23H23F4N3O5
chebi:32048				Premithramycin A3		CO[C@H]1[C@@H]2Cc3cc4cc(O)c(C)c(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1O	C41H52O18	InChI=1S/C41H52O18/c1-14-22(43)10-20-8-19-9-21-36(53-7)35(48)28(15(2)42)38(50)41(21,39(51)30(19)34(47)29(20)31(14)44)59-26-12-24(33(46)17(4)55-26)57-25-11-23(32(45)16(3)54-25)58-27-13-40(6,52)37(49)18(5)56-27/h8,10,16-18,21,23-27,32-33,36-37,43-49,52H,9,11-13H2,1-7H3/t16-,17-,18-,21+,23-,24-,25+,26+,27+,32+,33-,36+,37-,40+,41-/m1/s1	Premithramycin A3	CPBYUTXQMSKGLY-JUEXJKKASA-N	832.842				kegg	C12387;	;formula	C41H52O18
chebi:91355				LSM-1052		QFJCIRLUMZQUOT-UHFFFAOYSA-N	C51H79NO13	InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3	914.174	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC		chebi:24995	chebi:25106		lincs	LSM-1052;	;formula	C51H79NO13
chebi:129366				N'-(2-aminophenyl)-N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		678.863	LJSSNWIMXFQQLO-RLYJWURVSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	InChI=1S/C37H54N6O6/c1-25-22-43(26(2)24-44)36(47)21-27-20-29(39-34(45)16-8-5-9-17-35(46)41-31-15-11-10-14-30(31)38)18-19-32(27)49-33(25)23-42(3)37(48)40-28-12-6-4-7-13-28/h10-11,14-15,18-20,25-26,28,33,44H,4-9,12-13,16-17,21-24,38H2,1-3H3,(H,39,45)(H,40,48)(H,41,46)/t25-,26+,33+/m0/s1	C37H54N6O6				lincs	LSM-40917;	;formula	C37H54N6O6
chebi:6142				Kokusaginine		259.258	JBRXRVFXQIKPEA-UHFFFAOYSA-N	InChI=1S/C14H13NO4/c1-16-11-6-9-10(7-12(11)17-2)15-14-8(4-5-19-14)13(9)18-3/h4-7H,1-3H3	Kokusaginine	C14H13NO4	COc1cc2nc3occc3c(OC)c2cc1OC	Furo(2,3-b)quinoline, 4,6,7-trimethoxy-				cas	484-08-2;	;kegg	C10701;	;knapsack	C00002177;	;formula	C14H13NO4
chebi:82720				empagliflozin		1-chloro-4-(glucopyranos-1-yl)-2-(4-(tetrahydrofuran-3-yloxy)benzyl)benzene	BI-10773	OBWASQILIWPZMG-QZMOQZSNSA-N	450.90900	(1S)-1,5-anhydro-1-(4-chloro-3-{4-[(3S)-tetrahydrofuran-3-yloxy]benzyl}phenyl)-D-glucitol	InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1	BI10773	JARDIANCE	empagliflozin	BI 10773	C23H27ClO7	(1S)-1,5-anhydro-1-C-{4-chloro-3-((4-{((3S)-oxolan-3-yl)oxy}phenyl)methyl)phenyl}-D-glucitol	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1ccc(Cl)c(Cc2ccc(O[C@H]3CCOC3)cc2)c1		chebi:35618		wikipedia	Empagliflozin;	;kegg	D10459;	;formula	C23H27ClO7;	;cas	864070-44-0;	;pmid	24746173	25061325	25296258	24491572	24993361	24948511	23859488	25161155	25271206	25274537	25301180	24795251	23859534	24716752	25260362	24929430	24722494	24991224	24226524	24958326	24766495	24964723	23906415	25199997	24944269;	;reaxys	12378768
chebi:103358				4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	C30H47F3N4O6	WCMOVSVGEGOMDB-YGWSKSRPSA-N	616.714	InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)36(6)17-26-20(3)16-37(21(4)18-38)28(40)24-15-23(35-27(39)12-13-30(31,32)33)10-11-25(24)43-22(5)9-7-8-14-42-26/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H,34,41)(H,35,39)/t20-,21-,22-,26-/m0/s1		chebi:24995		lincs	LSM-14702;	;formula	C30H47F3N4O6
chebi:7922				Paramethasone		C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1	MKPDWECBUAZOHP-AFYJWTTESA-N	C22H29FO5	Paramethasone	392.462				cas	53-33-8;	;kegg	D07464	C07413;	;formula	C22H29FO5
chebi:128744				1-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		LVWPDIFFHCBIRV-BCVXLEMTSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3	C33H56N4O5	InChI=1S/C33H56N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h15-16,18,23-27,31,38H,7-14,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25+,26+,31+/m0/s1	588.823		chebi:24995		lincs	LSM-40298;	;formula	C33H56N4O5
chebi:40295				3-[(7-carbamimidoylnaphthalen-2-yl)methyl]-5-(\{1-[(1Z)-ethanimidoyl]piperidin-4-yl\}oxy)-2-methyl-1H-3,1-benzimidazol-3-ium		3-[(7-carbamimidoylnaphthalen-2-yl)methyl]-5-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-2-methyl-1H-3,1-benzimidazol-3-ium	JABMRQOJSAZJAD-QRQIAZFYSA-O	InChI=1S/C27H30N6O/c1-17(28)32-11-9-23(10-12-32)34-24-7-8-25-26(15-24)33(18(2)31-25)16-19-3-4-20-5-6-21(27(29)30)14-22(20)13-19/h3-8,13-15,23,28H,9-12,16H2,1-2H3,(H3,29,30)/p+1/b28-17-	7-[[6-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-2-METHYL-BENZIMIDAZOL-1-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID	[H]\\N=C(/N([H])[H])c1c([H])c([H])c2c([H])c([H])c(c([H])c2c1[H])C([H])([H])[n+]1c(n([H])c2c([H])c([H])c(OC3([H])C([H])([H])C([H])([H])N(\\C(=N/[H])C([H])([H])[H])C([H])([H])C3([H])[H])c([H])c12)C([H])([H])[H]	455.57488	C27H31N6O				pdbechem	711;	;formula	C27H31N6O
chebi:67394				S-3'-hydroxy-4,4'-dimethoxydalbergione		BJJFYNLYABNPSS-NSHDSACASA-N	InChI=1S/C17H16O5/c1-4-11(10-5-6-16(21-2)14(19)7-10)12-8-15(20)17(22-3)9-13(12)18/h4-9,11,19H,1H2,2-3H3/t11-/m0/s1	2-[(1S)-1-(3-Hydroxy-4-methoxyphenyl)-2-propen-1-yl]-5-methoxy-1,4-benzoquinone	COC1=CC(=O)C(=CC1=O)[C@@H](C=C)c1ccc(OC)c(O)c1	C17H16O5	300.30590		chebi:132124		pmid	21488654;	;formula	C17H16O5
chebi:81031				Clavamycin B		NC[C@@H](O)C(O)[C@@H](NC(=O)[C@H](N)C(O)[C@H]1CN2[C@H](CC2=O)O1)C(O)=O	362.33580	XBWUFTNBJKUSQL-JZRKSFJLSA-N	InChI=1S/C13H22N4O8/c14-2-4(18)10(20)9(13(23)24)16-12(22)8(15)11(21)5-3-17-6(19)1-7(17)25-5/h4-5,7-11,18,20-21H,1-3,14-15H2,(H,16,22)(H,23,24)/t4-,5-,7+,8-,9-,10?,11?/m1/s1	C13H22N4O8		chebi:16670		kegg	C17362;	;formula	C13H22N4O8
chebi:15033				thioredoxin		thioredoxins	C6H10N2O2S2R4	318.375	Reduced thioredoxin				cas	52500-60-4;	;kegg	C00342;	;formula	C6H10N2O2S2R4
chebi:107142				3-(4-chlorophenyl)-3-oxo-2-(phenylhydrazinylidene)propanal		InChI=1S/C15H11ClN2O2/c16-12-8-6-11(7-9-12)15(20)14(10-19)18-17-13-4-2-1-3-5-13/h1-10,17H	C15H11ClN2O2	286.714	C1=CC=C(C=C1)NN=C(C=O)C(=O)C2=CC=C(C=C2)Cl	ZOUWBNSRSMCLFY-UHFFFAOYSA-N				lincs	LSM-18496;	;formula	C15H11ClN2O2
chebi:102705				LSM-14052		InChI=1S/C32H42N4O4/c1-21-17-36(22(2)19-37)32(39)30-29(25-13-8-9-14-26(25)35(30)5)24-12-7-6-11-23(24)20-40-28(21)18-34(4)31(38)27-15-10-16-33(27)3/h6-9,11-14,21-22,27-28,37H,10,15-20H2,1-5H3/t21-,22+,27+,28-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H]4CCCN4C)C5=CC=CC=C5N2C)[C@@H](C)CO	QNPXTRYBNJAKIP-BYXJMBFLSA-N	C32H42N4O4	546.701				lincs	LSM-14052;	;formula	C32H42N4O4
chebi:15598		chebi:11618	chebi:19695	chebi:19630	chebi:11592		2-methylcitrate(3-)		YNOXCRMFGMSKIJ-UHFFFAOYSA-K	2-hydroxybutane-1,2,3-tricarboxylate	InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3	203.12628	2-Methylcitrate	2-Hydroxybutane-1,2,3-tricarboxylate	CC(C([O-])=O)C(O)(CC([O-])=O)C([O-])=O	C7H7O7		chebi:27092		kegg	C02225;	;formula	C7H7O7
chebi:79884				(5-Phenyl-1,2,4-triazol-3-yl)urea		RUQGXFJIPMDCFD-UHFFFAOYSA-N	3-Phenyl-5-ureido-1,2,4-triazole	203.20070	C9H9N5O	InChI=1S/C9H9N5O/c10-8(15)12-9-11-7(13-14-9)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14,15)	NC(=O)Nc1nc(n[nH]1)-c1ccccc1				kegg	C15383;	;formula	C9H9N5O
chebi:83515				N'-(2,4-dimethylphenyl)-N-methylformamidine		N'-(2,4-Xylyl)-N-methylformamidine	162.23160	N-(2,4-dimethylphenyl)-N'-methylimidoformamide	JIIOLEGNERQDIP-UHFFFAOYSA-N	InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12)	CN=CNc1ccc(C)cc1C	C10H14N2		chebi:51917		cas	33089-74-6;	;reaxys	15189560;	;formula	C10H14N2
chebi:43368				N(2)-(cyclohexylsulfonyl)-N-[(1R)-1-(piperidin-1-ylcarbonyl)-3-(pyridinium-4-ylamino)propyl]glycinamide		N~2~-(cyclohexylsulfonyl)-N-[(1R)-1-(piperidin-1-ylcarbonyl)-3-(pyridinium-4-ylamino)propyl]glycinamide	[[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHYL]ALANYL]PIPERIDINE	[H]N(c1c([H])c([H])[n+]([H])c([H])c1[H])C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])N([H])S(=O)(=O)C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	InChI=1S/C22H35N5O4S/c28-21(17-25-32(30,31)19-7-3-1-4-8-19)26-20(22(29)27-15-5-2-6-16-27)11-14-24-18-9-12-23-13-10-18/h9-10,12-13,19-20,25H,1-8,11,14-17H2,(H,23,24)(H,26,28)/p+1/t20-/m1/s1	KMUXFASJKPVMGU-HXUWFJFHSA-O	C22H36N5O4S	466.61854		chebi:35358	chebi:22475		pdbechem	I11;	;formula	C22H36N5O4S
chebi:31301				Bothermon		Bothermon	C19H28O2.C18H24O2	13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol				cas	8055-33-2;	;kegg	D01921;	;formula	C19H28O2.C18H24O2
chebi:50032				(+)-alpha-thujene		136.23404	InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m0/s1	KQAZVFVOEIRWHN-UWVGGRQHSA-N	(1S,5R)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene	[H][C@@]12C[C@@]1(CC=C2C)C(C)C	(1S,5R)-5-isopropyl-2-methylbicyclo[3.1.0]hex-2-ene	C10H16		chebi:50031		formula	C10H16
chebi:95456				N-[(2R,4aS,12aR)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide		607.621	InChI=1S/C33H32F3N3O5/c1-39-27-12-11-25(17-30(40)37-24-14-20-4-2-3-5-21(20)15-24)44-29(27)18-43-28-13-10-23(16-26(28)32(39)42)38-31(41)19-6-8-22(9-7-19)33(34,35)36/h2-10,13,16,24-25,27,29H,11-12,14-15,17-18H2,1H3,(H,37,40)(H,38,41)/t25-,27+,29+/m1/s1	CCWJWXJNOLFYBD-WBJKNQCFSA-N	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)C(F)(F)F)CC(=O)NC5CC6=CC=CC=C6C5	C33H32F3N3O5				lincs	LSM-6835;	;formula	C33H32F3N3O5
chebi:98470				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide		430.462	OUTWOBHUWTVFCP-CADBVGFASA-N	CN(C)C(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2CC3=CC=C(C=C3)C(F)(F)F)O	C21H29F3N2O4	InChI=1S/C21H29F3N2O4/c1-25(2)20(28)9-17-7-8-18-19(30-17)13-29-12-16(27)11-26(18)10-14-3-5-15(6-4-14)21(22,23)24/h3-6,16-19,27H,7-13H2,1-2H3/t16-,17-,18-,19+/m0/s1				lincs	LSM-9849;	;formula	C21H29F3N2O4
chebi:123808				2-[(2S,3S,6R)-3-[[(3-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide		InChI=1S/C17H22FN3O4/c1-21(2)16(23)9-13-6-7-14(15(10-22)25-13)20-17(24)19-12-5-3-4-11(18)8-12/h3-8,13-15,22H,9-10H2,1-2H3,(H2,19,20,24)/t13-,14-,15+/m0/s1	CN(C)C(=O)C[C@@H]1C=C[C@@H]([C@H](O1)CO)NC(=O)NC2=CC(=CC=C2)F	LEYGMNHWBOVNLD-SOUVJXGZSA-N	C17H22FN3O4	351.373				lincs	LSM-35250;	;formula	C17H22FN3O4
chebi:87636				Evans blue(4-)		Evans blue tetraanion	6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonate)	Evans blue anion	C34H24N6O14S4	868.84800	InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/p-4/b39-37+,40-38+	Cc1cc(ccc1\\N=N\\c1ccc2c(cc(c(N)c2c1O)S([O-])(=O)=O)S([O-])(=O)=O)-c1ccc(\\N=N\\c2ccc3c(cc(c(N)c3c2O)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1	COXVTLYNGOIATD-HVMBLDELSA-J		chebi:33554		formula	C34H24N6O14S4
chebi:128834				LSM-40386		C25H35N3O6	C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20+,21+,22-/m1/s1	KKWAEGUSNQIREC-DOYHNPMNSA-N	473.563		chebi:24995		lincs	LSM-40386;	;formula	C25H35N3O6
chebi:112880				3-(4-chlorophenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one		C14H12ClN3O	CC1=CC(=O)N2C(=N1)C(=C(N2)C)C3=CC=C(C=C3)Cl	InChI=1S/C14H12ClN3O/c1-8-7-12(19)18-14(16-8)13(9(2)17-18)10-3-5-11(15)6-4-10/h3-7,17H,1-2H3	KSIQRPQGLOUZIY-UHFFFAOYSA-N	273.718				lincs	LSM-24290;	;formula	C14H12ClN3O
chebi:47902				idopyranuronic acid		idopyranuronic acid	C6H10O7		chebi:24769		formula	C6H10O7
chebi:88491				PS(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))		PS(18:2w6/20:3w6)	Phosphatidylserine(18:2n6/20:3n6)	PS(18:2/20:3)	MGPMTJBAWDIKQN-GIVBSXOZSA-N	PS(38:5)	Phosphatidylserine(18:2w6/20:3w6)	810.050	PSer(38:5)	[H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(=O)O)(C(O)=O)N	Phosphatidylserine(18:2/20:3)	InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24,40-41H,3-10,15-16,20,23,25-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,14-12-,19-17-,21-18-,24-22-/t40-,41+/m1/s1	1-Linoleoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoserine	C44H76NO10P	Phosphatidylserine(38:5)	PSer(18:2w6/20:3w6)	(2S)-2-amino-3-({hydroxy[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)propanoic acid	1-Linoleoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoserine	PSer(18:2n6/20:3n6)	PSer(18:2/20:3)	PS(18:2n6/20:3n6)		chebi:18303		hmdb	HMDB12404;	;pmid	20671299;	;formula	C44H76NO10P
chebi:108988				N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]acetamide		463.432	COC1=CC=C(C=C1)C2=CC(=NC(=N2)SCC(=O)NC3=CC4=C(C=C3)OCO4)C(F)(F)F	InChI=1S/C21H16F3N3O4S/c1-29-14-5-2-12(3-6-14)15-9-18(21(22,23)24)27-20(26-15)32-10-19(28)25-13-4-7-16-17(8-13)31-11-30-16/h2-9H,10-11H2,1H3,(H,25,28)	YRVBNLPHORBMTD-UHFFFAOYSA-N	C21H16F3N3O4S				lincs	LSM-20386;	;formula	C21H16F3N3O4S
chebi:127381				4-(dimethylamino)-N-[[(3R,9R,10S)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C34H51FN4O7S/c1-24-21-39(25(2)23-40)34(42)30-20-28(36-47(43,44)29-15-12-27(35)13-16-29)14-17-31(30)46-26(3)10-7-8-19-45-32(24)22-38(6)33(41)11-9-18-37(4)5/h12-17,20,24-26,32,36,40H,7-11,18-19,21-23H2,1-6H3/t24-,25+,26+,32-/m0/s1	C34H51FN4O7S	678.857	SOGAGQLSBNMKGG-GSDPCRBASA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C		chebi:24995		lincs	LSM-38939;	;formula	C34H51FN4O7S
chebi:29019		chebi:7616	chebi:25861		nonanoic acid		pelargic acid	Pelargonic acid	n-nonanoic acid	nonoic acid	Nonanoate	FBUKVWPVBMHYJY-UHFFFAOYSA-N	nonanoic acid	C9H18O2	Nonanoic acid	158.23800	Nonansaeure	CCCCCCCCC(O)=O	CH3-[CH2]7-COOH	pelargon	nonylic acid	1-octanecarboxylic acid	pergonic acid	Pelargonsaeure	1-nonanoic acid	InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)		chebi:39418	chebi:59554		wikipedia	Nonanoic_acid;	;beilstein	1752351;	;kegg	C01601;	;gmelin	185341;	;formula	C9H18O2;	;lipid_maps_instance	LMFA01010009;	;cas	112-05-0;	;metacyc	CPD-8505;	;reaxys	1752351;	;knapsack	C00030829;	;pmid	19274268	16124228	20673187	11413921
chebi:125637				4-acetamido-N-(2-hydroxy-5-thiophen-2-ylphenyl)benzamide		DXEUSIKELUAYLG-UHFFFAOYSA-N	InChI=1S/C19H16N2O3S/c1-12(22)20-15-7-4-13(5-8-15)19(24)21-16-11-14(6-9-17(16)23)18-3-2-10-25-18/h2-11,23H,1H3,(H,20,22)(H,21,24)	C19H16N2O3S	352.409	CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C3=CC=CS3)O		chebi:22702		lincs	LSM-37197;	;formula	C19H16N2O3S
chebi:112967				N-(2,5-dimethoxyphenyl)-4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide		461.535	C25H23N3O4S	InChI=1S/C25H23N3O4S/c1-31-18-9-11-22(32-2)21(15-18)26-23(29)17-8-10-19-20(14-17)27-25(33)28(24(19)30)13-12-16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H,26,29)(H,27,33)	COC1=CC(=C(C=C1)OC)NC(=O)C2=CC3=C(C=C2)C(=O)N(C(=S)N3)CCC4=CC=CC=C4	ZNNXJUGQMBBINU-UHFFFAOYSA-N				lincs	LSM-24377;	;formula	C25H23N3O4S
chebi:80496				Dihydrozeatin riboside monophosphate		InChI=1S/C15H24N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h6-9,11-12,15,21-23H,2-5H2,1H3,(H,16,17,18)(H2,24,25,26)/t8?,9-,11-,12-,15-/m1/s1	PHZVBJISZSHIRV-YXYADJKSSA-N	433.35350	CC(CO)CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	C15H24N5O8P		chebi:26397		kegg	C16445;	;formula	C15H24N5O8P
chebi:68936				(+-)-chartaceone D		660.75150	RAGZNEMPFYNJSA-KQFLDCGVSA-N	OC(=O)CCC\\C=C\\C(c1ccccc1)c1c(O)c(C(CCCC(O)=O)\\C=C\\c2ccccc2)c2OC(CC(=O)c2c1O)c1ccccc1	(5E)-7-{8-[(1E)-6-carboxy-1-phenylhex-1-en-3-yl]-5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-chromen-6-yl}-7-phenylhept-5-enoic acid	InChI=1S/C41H40O8/c42-32-26-33(29-18-9-3-10-19-29)49-41-36(30(20-13-23-35(45)46)25-24-27-14-5-1-6-15-27)39(47)37(40(48)38(32)41)31(28-16-7-2-8-17-28)21-11-4-12-22-34(43)44/h1-3,5-11,14-19,21,24-25,30-31,33,47-48H,4,12-13,20,22-23,26H2,(H,43,44)(H,45,46)/b21-11+,25-24+	C41H40O8		chebi:35692	chebi:38749		pmid	22050318;	;formula	C41H40O8;	;reaxys	22123628
chebi:98523				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid		InChI=1S/C22H21F3N2O6/c23-22(24,25)11-1-3-12(4-2-11)26-21(31)27-13-5-6-17-15(7-13)16-8-14(9-19(29)30)32-18(10-28)20(16)33-17/h1-7,14,16,18,20,28H,8-10H2,(H,29,30)(H2,26,27,31)/t14-,16+,18+,20-/m0/s1	RRHNJWQDAKAZMZ-UQWBFEFOSA-N	C22H21F3N2O6	C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)O	466.408				lincs	LSM-9902;	;formula	C22H21F3N2O6
chebi:91467				N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-quinazolinyl]-2-propenamide		MVZGYPSXNDCANY-UHFFFAOYSA-N	C=CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl	C24H18ClFN4O2	InChI=1S/C24H18ClFN4O2/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15/h2-12,14H,1,13H2,(H,29,31)(H,27,28,30)	448.878				lincs	LSM-1225;	;formula	C24H18ClFN4O2
chebi:80773				2,5,6-Tribromo-1-methylgramine		C12H13Br3N2	CN(C)Cc1c(Br)n(C)c2cc(Br)c(Br)cc12	GVVFGMXXWWCHIS-UHFFFAOYSA-N	424.95700	InChI=1S/C12H13Br3N2/c1-16(2)6-8-7-4-9(13)10(14)5-11(7)17(3)12(8)15/h4-5H,6H2,1-3H3				cas	64945-29-5;	;kegg	C16860;	;formula	C12H13Br3N2
chebi:5721		chebi:66014		hinokiflavone		4',6''-O-biapigenin	C30H18O10	6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one	538.45790	Hinokiflavone	InChI=1S/C30H18O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-13,31-33,36-37H	Oc1ccc(cc1)-c1cc(=O)c2c(O)c(Oc3ccc(cc3)-c3cc(=O)c4c(O)cc(O)cc4o3)c(O)cc2o1	WTDHMFBJQJSTMH-UHFFFAOYSA-N		chebi:35618		kegg	C10057;	;formula	C30H18O10	538.45790;	;lipid_maps_instance	LMPK12040004;	;cas	19202-36-9;	;patent	WO9700679	EP1245230;	;pmid	2526343	10532874	17340268	5977959;	;knapsack	C00001049;	;reaxys	379316
chebi:107356				3-(4-methylphenyl)sulfonyl-1,3-benzoxazol-2-one		C14H11NO4S	InChI=1S/C14H11NO4S/c1-10-6-8-11(9-7-10)20(17,18)15-12-4-2-3-5-13(12)19-14(15)16/h2-9H,1H3	CC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3OC2=O	289.308	GFWJFUAUJKMTEJ-UHFFFAOYSA-N				lincs	LSM-18710;	;formula	C14H11NO4S
chebi:31373				cefotiam hexetil dihydrochloride		1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 7beta-(2-amino-1,3-thiazol-4-yl)acetamido-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-3,4-didehydrocepham-4-carboxylate dihydrochloride	Cl.Cl.[H][C@@]1(NC(=O)Cc2csc(N)n2)C(=O)N2C(C(=O)OC(C)OC(=O)OC3CCCCC3)=C(CSc3nnnn3CCN(C)C)CS[C@]12[H]	1-{[(cyclohexyloxy)carbonyl]oxy}ethyl (6R,7R)-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate dihydrochloride	InChI=1S/C27H37N9O7S3.2ClH/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17;;/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37);2*1H/t15?,20-,23-;;/m1../s1	C27H39Cl2N9O7S3	cefotiam hexetil hydrochloride	cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester dihydrochloride	768.75600	FFSANQNELHESQJ-LWBICVDYSA-N	cefotiam hexetil HCl				cas	95789-30-3;	;kegg	D01415;	;formula	C27H39Cl2N9O7S3
chebi:110866				N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		C31H45N3O7S	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-42(5,38)39)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)30(36)17-25-12-7-6-8-13-25/h6-8,12-15,18,22-24,29,32,35H,9-11,16-17,19-21H2,1-5H3/t22-,23+,24-,29+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	VOOFHSDUWYITSP-HZTMJRFTSA-N	603.772		chebi:24995		lincs	LSM-22310;	;formula	C31H45N3O7S
chebi:99821				LSM-11200		CN(C)C(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CCCC4)[C@H]1N2C(=O)NC5=CC=CC=C5)CO	HXGRDUONOGFVHC-KZKAQZJJSA-N	C26H30N4O4	462.542	InChI=1S/C26H30N4O4/c1-28(2)25(33)22-19(15-31)21-14-29-20(13-12-18(24(29)32)16-8-6-7-9-16)23(22)30(21)26(34)27-17-10-4-3-5-11-17/h3-5,8,10-13,19,21-23,31H,6-7,9,14-15H2,1-2H3,(H,27,34)/t19-,21-,22+,23+/m0/s1				lincs	LSM-11200;	;formula	C26H30N4O4
chebi:62710				Man-1-2-Ins-1-P-Cer(t18:0/26:0)		1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecyl hydrogen phosphate]	MIPC-B	C56H110NO17P	MIPC-2	(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate	1100.44290	InChI=1S/C56H110NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(60)57-42(46(61)43(59)38-36-34-32-30-28-16-14-12-10-8-6-4-2)41-71-75(69,70)74-55-52(67)50(65)49(64)51(66)54(55)73-56-53(68)48(63)47(62)44(40-58)72-56/h42-44,46-56,58-59,61-68H,3-41H2,1-2H3,(H,57,60)(H,69,70)/t42-,43?,44+,46-,47+,48-,49+,50+,51-,52+,53-,54+,55+,56?/m0/s1	KMUBDVORXSDBQY-FVBHBDHUSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC	mannose-inositol-P-ceramide-B		chebi:65000		formula	C56H110NO17P
chebi:96561				(2R)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@H]1CN(C)CC4=CN=CN=C4)[C@H](C)CO	C27H36N4O4S	GVDJVSBPXRZCOM-UZINWLIJSA-N	512.666	InChI=1S/C27H36N4O4S/c1-20-15-31(21(2)18-32)36(33,34)27-11-10-23(9-8-22-6-4-5-7-22)12-25(27)35-26(20)17-30(3)16-24-13-28-19-29-14-24/h10-14,19-22,26,32H,4-7,15-18H2,1-3H3/t20-,21+,26-/m0/s1		chebi:35618		lincs	LSM-7940;	;formula	C27H36N4O4S
chebi:102711				1-[(4R,7R,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C29H38N4O5	522.637	InChI=1S/C29H38N4O5/c1-19-16-33(27(34)14-21-10-11-21)20(2)18-38-25-13-12-23(31-29(36)30-22-8-6-5-7-9-22)15-24(25)28(35)32(3)17-26(19)37-4/h5-9,12-13,15,19-21,26H,10-11,14,16-18H2,1-4H3,(H2,30,31,36)/t19-,20-,26-/m1/s1	ZWMNFEZEGHFZOH-XMERXJNXSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4		chebi:24995		lincs	LSM-14058;	;formula	C29H38N4O5
chebi:8713				quinapril		CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(O)=O	C25H30N2O5	(3S)-2-{(2S)-2-[(1S)-1-ethoxycarbonyl-3-phenylpropylamino]propanoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid	quinapril	JSDRRTOADPPCHY-HSQYWUDLSA-N	438.51618	InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1	Quinapril	Quinaprilum		chebi:36244	chebi:23990		wikipedia	Quinapril;	;lincs	LSM-3620;	;kegg	D03752	C07398;	;formula	C25H30N2O5;	;cas	85441-61-8;	;drugbank	DB00881
chebi:108992				4-(2-naphthalenyloxymethyl)-2-thiazolamine		InChI=1S/C14H12N2OS/c15-14-16-12(9-18-14)8-17-13-6-5-10-3-1-2-4-11(10)7-13/h1-7,9H,8H2,(H2,15,16)	C14H12N2OS	C1=CC=C2C=C(C=CC2=C1)OCC3=CSC(=N3)N	RJXDEFFGHIEMFG-UHFFFAOYSA-N	256.324				lincs	LSM-20390;	;formula	C14H12N2OS
chebi:45826		chebi:21562	chebi:45824		N-acetyl-L-threonine		PEDXUVCGOLSNLQ-WUJLRWPWSA-N	C[C@@H](O)[C@H](NC(C)=O)C(O)=O	C6H11NO4	N-acetyl-L-threonine	InChI=1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/t3-,5+/m1/s1	161.15580		chebi:21545		cas	17093-74-2;	;pdbechem	THC;	;pmid	20944423	20434501	103374;	;formula	C6H11NO4;	;reaxys	2357672
chebi:72586				HS44		HS44 aminocyclitol ceramide	XXEARWSQDQWKKF-KVWQTNEHSA-N	InChI=1S/C50H100N2O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(55)52-43(41-51-42-40-45(54)49(58)50(59)48(42)57)47(56)44(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-45,47-51,53-54,56-59H,3-41H2,1-2H3,(H,52,55)/t42-,43-,44+,45-,47-,48-,49+,50+/m0/s1	N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino}octadecan-2-yl]hexacosanamide	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	841.33820	C50H100N2O7		chebi:67112		pdbechem	H4S;	;pmid	22301545;	;formula	C50H100N2O7
chebi:89707				PC(18:1(11Z)/P-18:1(9Z))		GPCho(18:1w7/18:1w9)	PC aa C36:2	GPCho(18:1/18:1)	C44H84NO7P	InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19-20,22,36,39,43H,6-16,18,21,23-35,37-38,40-42H2,1-5H3/b19-17-,22-20-,39-36-	770.116	Lecithin	trimethyl[2-({3-[(11Z)-octadec-11-enoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato}oxy)ethyl]azanium	GPCho(18:1n7/18:1n9)	C(C(COC(CCCCCCCCC/C=C\\CCCCCC)=O)O/C=C\\CCCCCC/C=C\\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	JAVZDEIBGKQDCN-VRKRHMBPSA-N	Phosphatidylcholine(18:1w7/18:1w9)	PC(36:2)	PC(18:1n7/18:1n9)	1-Vaccenoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphocholine	PC(18:1/18:1)	PC(18:1w7/18:1w9)	Phosphatidylcholine(36:2)	Phosphatidylcholine(18:1n7/18:1n9)	GPCho(36:2)	Phosphatidylcholine(18:1/18:1)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08096;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H84NO7P;	;pmid	24023812
chebi:92186				N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-(4-morpholinyl)-9-(3-thiophenyl)-6-purinamine		482.562	C25H22N8OS	C1COCCN1C2=NC3=C(C(=N2)NCC4=NC5=CC6=CC=CC=C6C=C5N4)N=CN3C7=CSC=C7	YKFITDVTDUOHEH-UHFFFAOYSA-N	InChI=1S/C25H22N8OS/c1-2-4-17-12-20-19(11-16(17)3-1)28-21(29-20)13-26-23-22-24(33(15-27-22)18-5-10-35-14-18)31-25(30-23)32-6-8-34-9-7-32/h1-5,10-12,14-15H,6-9,13H2,(H,28,29)(H,26,30,31)		chebi:35666		lincs	LSM-2220;	;formula	C25H22N8OS
chebi:769				16-methoxytabersonine		C22H26N2O3	InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/t20-,21-,22-/m0/s1	AEXBRBWRPNGGEZ-FKBYEOEOSA-N	16-Methoxytabersonine	366.45352	methyl 16-methoxy-2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidine-3-carboxylate	[H][C@@]12N3CC[C@]11C(Nc4cc(OC)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC		chebi:25248		kegg	C11675;	;knapsack	C00024481;	;formula	C22H26N2O3
chebi:103392				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		ZCWFLIQXFDCFQH-VUKRRIEASA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	C34H45N5O5	InChI=1S/C34H45N5O5/c1-24-20-39(25(2)23-40)34(42)30-19-29(37-33(41)28-12-16-36-17-13-28)8-9-31(30)44-26(3)7-5-6-18-43-32(24)22-38(4)21-27-10-14-35-15-11-27/h8-17,19,24-26,32,40H,5-7,18,20-23H2,1-4H3,(H,37,41)/t24-,25+,26-,32-/m1/s1	603.753		chebi:24995		lincs	LSM-14736;	;formula	C34H45N5O5
chebi:30221				helium(.1+)		QLNXTEZOQCZJBA-UHFFFAOYSA-N	[He+]	helium(.1+)	He(.+)	He	helium cation	InChI=1S/He/q+1	4.00260		chebi:33315		cas	14234-48-1;	;gmelin	15191;	;formula	He
chebi:104362				1,2-dioctadec-11-enoyl-sn-glycero-3-cytidine 5'-diphosphate		O(C[C@@H](COC(CCCCCCCCCC=CCCCCCC)=O)OC(CCCCCCCCCC=CCCCCCC)=O)P(OP(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(N=C(C=C2)N)=O)(=O)O)(=O)O	CDP-1,2-dioctadec-11-enoyl-sn-glycerol	CDP-DG(18:1/18:1)	5'-O-[{[{(2R)-2,3-bis[(octadec-11-enoyl)oxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine	InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h13-16,35-36,40-41,45-47,54-55H,3-12,17-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/t40-,41-,45-,46-,47-/m1/s1	C48H85N3O15P2	CDP-1,2-dioctadec-11-enoylglycerol	KISJWPWNABZPGN-IGIWICMZSA-N	1006.149		chebi:17962		pmid	22817898;	;formula	C48H85N3O15P2
chebi:85758				triacylglycerol 60:10		C63H102O6	TG(60:10)	[*]C(=O)OCC(COC([*])=O)OC([*])=O	955.4804	TAG(60:10)		chebi:17855		formula	C63H102O6
chebi:18236		chebi:12239	chebi:20711	chebi:2178		6-demethylsterigmatocystin		demethylsterigmatocystin	310.25770	6-demethylsterigmatocystin	(3aR,12cS)-6,8-dihydroxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one	6-Demethylsterigmatocystin	[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(O)c2c1oc1cccc(O)c1c2=O	RQQOEIJLJPCYJR-BWKAKNAASA-N	C17H10O6	InChI=1S/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H/t7-,17+/m0/s1				cas	30461-65-5;	;kegg	C03683;	;formula	C17H10O6;	;lipid_maps_instance	LMPK10000002
chebi:115596				5-[3-[3-(4-methoxyphenyl)-1-phenyl-4-pyrazolyl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid		COC1=CC=C(C=C1)C2=NN(C=C2C3CC(=NN3C(=O)CCCC(=O)O)C4=CC=CS4)C5=CC=CC=C5	514.598	C28H26N4O4S	BLGRDCIMLYXWFQ-UHFFFAOYSA-N	InChI=1S/C28H26N4O4S/c1-36-21-14-12-19(13-15-21)28-22(18-31(30-28)20-7-3-2-4-8-20)24-17-23(25-9-6-16-37-25)29-32(24)26(33)10-5-11-27(34)35/h2-4,6-9,12-16,18,24H,5,10-11,17H2,1H3,(H,34,35)				lincs	LSM-27053;	;formula	C28H26N4O4S
chebi:77576				monoalkyl-sn-glycerol 3-phosphate(2-)		C3H5O6PR2	[O-]P([O-])(=O)OC[C@@H](CO[*])O[*]		chebi:76530	chebi:78169		formula	C3H5O6PR2
chebi:30517				tungsten(4+)		[W+4]	tungsten(4+) ion	YFGRPIXHCIXTLM-UHFFFAOYSA-N	tungsten(4+)	tungsten(IV) cation	W(4+)	183.84000	W	InChI=1S/W/q+4				gmelin	105686;	;formula	W
chebi:119037				N-[(2S,3S,6S)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		LATIXEUUNJKTQG-OWCLPIDISA-N	InChI=1S/C18H28N2O5/c21-11-16-15(20-18(23)13-5-7-24-8-6-13)4-3-14(25-16)9-17(22)19-10-12-1-2-12/h3-4,12-16,21H,1-2,5-11H2,(H,19,22)(H,20,23)/t14-,15+,16-/m1/s1	C18H28N2O5	352.426	C1CC1CNC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3CCOCC3				lincs	LSM-30486;	;formula	C18H28N2O5
chebi:116700				(4,7-dichloro-1,3-benzothiazol-2-yl)hydrazine		C1=CC(=C2C(=C1Cl)N=C(S2)NN)Cl	InChI=1S/C7H5Cl2N3S/c8-3-1-2-4(9)6-5(3)11-7(12-10)13-6/h1-2H,10H2,(H,11,12)	RRAGSBRZTNXWEH-UHFFFAOYSA-N	234.107	C7H5Cl2N3S				lincs	LSM-28153;	;formula	C7H5Cl2N3S
chebi:99025				LSM-10404		WKBGSUAXJVLQSN-KHCICDEESA-N	449.586	C27H35N3O3	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C)C4=CC=CC=C4N2C)[C@H](C)CO	InChI=1S/C27H35N3O3/c1-18-14-30(19(2)16-31)27(32)26-25(22-12-8-9-13-23(22)29(26)5)21-11-7-6-10-20(21)17-33-24(18)15-28(3)4/h6-13,18-19,24,31H,14-17H2,1-5H3/t18-,19-,24-/m1/s1		chebi:46867		lincs	LSM-10404;	;formula	C27H35N3O3
chebi:65697				curtisian B		CC(=O)Oc1c(OC(C)=O)c(-c2ccc(O)cc2)c(OC(=O)CCc2ccccc2)c(OC(C)=O)c1-c1ccc(O)cc1	InChI=1S/C33H28O10/c1-19(34)40-30-28(23-10-14-25(37)15-11-23)32(42-21(3)36)33(43-27(39)18-9-22-7-5-4-6-8-22)29(31(30)41-20(2)35)24-12-16-26(38)17-13-24/h4-8,10-17,37-38H,9,18H2,1-3H3	3',5',6'-tris(acetyloxy)-4,4''-dihydroxy-1,1':4',1''-terphenyl-2'-yl 3-phenylpropanoate	584.56940	FVIXJWLGXKDNER-UHFFFAOYSA-N	C33H28O10		chebi:50791	chebi:47622		pmid	10805570;	;formula	C33H28O10;	;reaxys	9673518
chebi:96607				N-[[(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyrazinecarboxamide		480.560	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)C(=O)C3=NC=CN=C3)[C@H](C)CO	GDMNEEJFLGDCSP-JBYIUTFZSA-N	InChI=1S/C25H32N6O4/c1-17-14-31(18(2)16-32)24(33)20-11-19(7-6-10-29(3)4)12-28-23(20)35-22(17)15-30(5)25(34)21-13-26-8-9-27-21/h8-9,11-13,17-18,22,32H,10,14-16H2,1-5H3/t17-,18-,22-/m1/s1	C25H32N6O4		chebi:37622		lincs	LSM-7986;	;formula	C25H32N6O4
chebi:34725				Dizocilpine		C16H15N	221.298	InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m1/s1	MK801	LBOJYSIDWZQNJS-CVEARBPZSA-N	Dizocilpine	C[C@]12N[C@H](Cc3ccccc13)c1ccccc21				cas	77086-21-6;	;lincs	LSM-5688;	;kegg	C13737;	;formula	C16H15N
chebi:127954				1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		554.660	C28H34N4O6S	MYLZFEJTJGFFCG-DGUDUIIESA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO	InChI=1S/C28H34N4O6S/c1-18-15-32(19(2)17-33)27(34)23-14-21(30-39(4,36)37)12-13-25(23)38-26(18)16-31(3)28(35)29-24-11-7-9-20-8-5-6-10-22(20)24/h5-14,18-19,26,30,33H,15-17H2,1-4H3,(H,29,35)/t18-,19-,26-/m0/s1				lincs	LSM-39510;	;formula	C28H34N4O6S
chebi:74862				Thr-Phe		threonylphenylalanine	InChI=1S/C13H18N2O4/c1-8(16)11(14)12(17)15-10(13(18)19)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10+,11+/m1/s1	C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O	L-threonyl-L-phenylalanine	Threoninyl-Phenylalanine	C13H18N2O4	IQHUITKNHOKGFC-MIMYLULJSA-N	TF	L-Thr-L-Phe	266.29300		chebi:46761		hmdb	HMDB29068;	;reaxys	5389720;	;formula	C13H18N2O4
chebi:72612				9-(alpha-D-glucosyl)dihydrozeatin		383.39960	InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)/t8?,9-,11-,12+,13-,16+/m1/s1	dihydrozeatin-9-N-glucoside	C16H25N5O6	DRPMMLWYLAPTPK-CLORPHGJSA-N	9-(alpha-D-glucopyranosyl)dihydrozeatin	CC(CO)CCNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O				cas	1226978-31-9;	;hmdb	HMDB12213;	;reaxys	21539947;	;formula	C16H25N5O6;	;metacyc	CPD-4616
chebi:90227				selumetinib		selumetinibum	ARRY 142886	ARRY-142886	457.682	N1(C=NC2=C1C=C(C(=C2F)NC3=CC=C(C=C3Cl)Br)C(=O)NOCCO)C	C17H15BrClFN4O3	5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide	ARRY142886	AZD6244	AZD 6244	selumetinib	CYOHGALHFOKKQC-UHFFFAOYSA-N	InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)	AZD-6244		chebi:75606		wikipedia	Selumetinib;	;lincs	LSM-1056;	;kegg	D09666;	;pdbechem	3EW;	;formula	C17H15BrClFN4O3;	;cas	606143-52-6;	;pmid	25887099	21594619	25385055	25498501	22343622	25322874	25379021	22241789	23444215	23942066	26059332	22972589	26446942	22565394	26384399	20978926	25342139	25637165	22394161	20407895	23372439;	;reaxys	11099648
chebi:83378				(S)-meptyldinocap		CCCCCC[C@H](C)c1cc(cc(c1OC(=O)\\C=C\\C)[N+]([O-])=O)[N+]([O-])=O	364.39300	NIOPZPCMRQGZCE-NEXMIYJRSA-N	InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+/t13-/m0/s1	2,4-dinitro-6-[(2S)-octan-2-yl]phenyl (2E)-but-2-enoate	C18H24N2O6		chebi:83375		formula	C18H24N2O6
chebi:98188				LSM-9567		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H](C)C4=CC=CC=C4)[C@@H](C)CO	C32H38N2O4	InChI=1S/C32H38N2O4/c1-22-18-34(23(2)20-35)32(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-38-30(22)19-33(4)31(36)24(3)25-12-6-5-7-13-25/h5-17,22-24,30,35H,18-21H2,1-4H3/t22-,23+,24+,30+/m1/s1	514.656	VTQGPDBOURHJNB-QAAVFVPKSA-N		chebi:22160		lincs	LSM-9567;	;formula	C32H38N2O4
chebi:82077				chlorquinox		C8H2Cl4N2	5,6,7,8-Tetrachloroquinoxaline	267.92700	NHTGQOXRZFUGJX-UHFFFAOYSA-N	5,6,7,8-tetrachloroquinoxaline	Clc1c(Cl)c(Cl)c2nccnc2c1Cl	InChI=1S/C8H2Cl4N2/c9-3-4(10)6(12)8-7(5(3)11)13-1-2-14-8/h1-2H	Lucel				cas	3495-42-9;	;pesticides	chlorquinox;	;kegg	C18936;	;reaxys	913759;	;formula	C8H2Cl4N2
chebi:58215				guanosine 3',5'-bis(diphosphate)(6-)		3',5'-bis-O-[(phosphonatooxy)phosphinato]guanosine	C10H11N5O17P4	guanosine 3',5'-bis(diphosphate) hexaanion	InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/p-6/t3-,5-,6-,9-/m1/s1	BUFLLCUFNHESEH-UUOKFMHZSA-H	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1O	597.11270				formula	C10H11N5O17P4
chebi:63747				6-\{[5-(p-nitrophenoxy)-5-oxopentanoyl]amino\}hexanoic acid		nP-E1	6-{[5-(4-nitrophenoxy)-5-oxopentanoyl]amino}hexanoic acid	C17H22N2O7	JKKVVRPNOCMQNY-UHFFFAOYSA-N	InChI=1S/C17H22N2O7/c20-15(18-12-3-1-2-6-16(21)22)5-4-7-17(23)26-14-10-8-13(9-11-14)19(24)25/h8-11H,1-7,12H2,(H,18,20)(H,21,22)	366.36580	OC(=O)CCCCCNC(=O)CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O	4-nitrophenyl 5-[(5-carboxypentyl)amino]-5-oxopentanoate		chebi:33308	chebi:29347	chebi:25384		pmid	9826512;	;formula	C17H22N2O7
chebi:85306				D-alloisoleucine zwitterion		131.17290	AGPKZVBTJJNPAG-CRCLSJGQSA-N	(2R,3S)-2-azaniumyl-3-methylpentanoate	InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1	D-alloisoleucine	CC[C@H](C)[C@@H]([NH3+])C([O-])=O	C6H13NO2				metacyc	CPD-17659;	;formula	C6H13NO2;	;pmid	24039265
chebi:114862				4-(3,4-dimethoxyphenyl)-N-(3-methyl-2-pyridinyl)-2-thiazolamine		CC1=C(N=CC=C1)NC2=NC(=CS2)C3=CC(=C(C=C3)OC)OC	InChI=1S/C17H17N3O2S/c1-11-5-4-8-18-16(11)20-17-19-13(10-23-17)12-6-7-14(21-2)15(9-12)22-3/h4-10H,1-3H3,(H,18,19,20)	QLDLWULSIMIMHS-UHFFFAOYSA-N	C17H17N3O2S	327.403		chebi:51681		lincs	LSM-26324;	;formula	C17H17N3O2S
chebi:35597				1,3-oxazole		1,3-oxazole	c1cocn1	ZCQWOFVYLHDMMC-UHFFFAOYSA-N	C3H3NO	69.06206	oxazole	InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H				wikipedia	Oxazole;	;beilstein	103851;	;formula	C3H3NO;	;gmelin	485850;	;cas	288-42-6;	;reaxys	103851
chebi:44016				2'-(3-methyl-4-dimethylaminophenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole		C28H31N7	[H]c1c([H])c(-c2nc3c([H])c(c([H])c([H])c3n2[H])-c2nc3c([H])c(c([H])c([H])c3n2[H])N2C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C2([H])[H])c(c([H])c1N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	N,N,3-trimethyl-4-[5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazol-2'-yl]aniline	465.59292	2'-(3-METHYL-4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE	ADKLMOJIJGHCCD-UHFFFAOYSA-N	InChI=1S/C28H31N7/c1-18-15-20(33(2)3)6-8-22(18)28-30-23-9-5-19(16-25(23)32-28)27-29-24-10-7-21(17-26(24)31-27)35-13-11-34(4)12-14-35/h5-10,15-17H,11-14H2,1-4H3,(H,29,31)(H,30,32)				pdbechem	MBB;	;formula	C28H31N7
chebi:123496				1-(1,3-benzodioxol-5-yl)-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]urea		C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@@H]3C=C[C@H]([C@H](O3)CO)NC(=O)NC4=CC5=C(C=C4)OCO5	C26H30N4O6	JSIXEHNVWQRETH-YZUZCNPQSA-N	InChI=1S/C26H30N4O6/c31-16-24-21(28-26(33)27-18-6-9-22-23(14-18)35-17-34-22)8-7-20(36-24)15-25(32)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-9,14,20-21,24,31H,10-13,15-17H2,(H2,27,28,33)/t20-,21+,24+/m0/s1	494.541				lincs	LSM-34938;	;formula	C26H30N4O6
chebi:132337				triptoditerpenic acid B		328.446	8-methoxy-1,4a-dimethyl-7-(propan-2-yl)-3,4,4a,9,10,10a-hexahydrophenanthrene-2-carboxylic acid	C21H28O3	NSC672174	UAEUNTXALQHLMF-UHFFFAOYSA-N	NSC 672174	InChI=1S/C21H28O3/c1-12(2)14-6-9-18-16(19(14)24-5)7-8-17-13(3)15(20(22)23)10-11-21(17,18)4/h6,9,12,17H,7-8,10-11H2,1-5H3,(H,22,23)	O(C=1C2=C(C3(C(CC2)C(=C(CC3)C(O)=O)C)C)C=CC1C(C)C)C	NSC-672174		chebi:79020	chebi:25235		cas	147362-43-4;	;pmid	8328267;	;formula	C21H28O3
chebi:130044				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		505.629	IAKBBZLEORGFOS-YZZKKUAISA-N	C25H35N3O6S	InChI=1S/C25H35N3O6S/c1-17-13-28(18(2)16-29)25(30)21-7-6-8-22(26-35(5,31)32)24(21)34-23(17)15-27(3)14-19-9-11-20(33-4)12-10-19/h6-12,17-18,23,26,29H,13-16H2,1-5H3/t17-,18+,23+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC)[C@H](C)CO		chebi:35358		lincs	LSM-41595;	;formula	C25H35N3O6S
chebi:9172				Skimmianine		InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3	259.258	COc1ccc2c(OC)c3ccoc3nc2c1OC	C14H13NO4	Skimmianine	SLSIBLKBHNKZTB-UHFFFAOYSA-N				cas	83-95-4;	;lincs	LSM-2560;	;kegg	C10740;	;knapsack	C00002198;	;formula	C14H13NO4
chebi:37631				beta-L-glucose		180.15588	C6H12O6	OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	beta-L-glucopyranose	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m0/s1	WQZGKKKJIJFFOK-QYESYBIKSA-N		chebi:37627		beilstein	1907373;	;reaxys	1907373;	;formula	C6H12O6
chebi:86873				lignin cw compound-3062		COC=1C=C(C=CC1O)C2C(CO)OC3=C(C=C(C=C3OC)C=O)C=4C=C(C=C(C4O2)OC)C=O	HUAYJJHXAMWYKY-UHFFFAOYSA-N	480.142032348	C26H24O9	InChI=1S/C26H24O9/c1-31-20-10-16(4-5-19(20)30)24-23(13-29)34-25-17(6-14(11-27)8-21(25)32-2)18-7-15(12-28)9-22(33-3)26(18)35-24/h4-12,23-24,29-30H,13H2,1-3H3		chebi:51683		formula	C26H24O9
chebi:123547				1-[(2S,3S,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propylurea		C18H28FN3O5S	417.497	CCCNC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CCNS(=O)(=O)C2=CC=CC(=C2)F	InChI=1S/C18H28FN3O5S/c1-2-9-20-18(24)22-16-7-6-14(27-17(16)12-23)8-10-21-28(25,26)15-5-3-4-13(19)11-15/h3-5,11,14,16-17,21,23H,2,6-10,12H2,1H3,(H2,20,22,24)/t14-,16-,17+/m0/s1	QCWCRAHEENXEDE-BHYGNILZSA-N				lincs	LSM-34989;	;formula	C18H28FN3O5S
chebi:107077				6-(4-morpholinyl)-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one		InChI=1S/C20H21N3O2S/c24-19-17-14-16(22-10-12-25-13-11-22)6-7-18(17)21-20(26)23(19)9-8-15-4-2-1-3-5-15/h1-7,14H,8-13H2,(H,21,26)	C1COCCN1C2=CC3=C(C=C2)NC(=S)N(C3=O)CCC4=CC=CC=C4	367.466	SNBXYEMNZPOKIX-UHFFFAOYSA-N	C20H21N3O2S				lincs	LSM-18431;	;formula	C20H21N3O2S
chebi:120759				N-[2-(4-fluorophenyl)ethyl]-5-methyl-2-thiophenecarboxamide		CC1=CC=C(S1)C(=O)NCCC2=CC=C(C=C2)F	C14H14FNOS	ZFAVQEMLAQFYGJ-UHFFFAOYSA-N	263.332	InChI=1S/C14H14FNOS/c1-10-2-7-13(18-10)14(17)16-9-8-11-3-5-12(15)6-4-11/h2-7H,8-9H2,1H3,(H,16,17)				lincs	LSM-32201;	;formula	C14H14FNOS
chebi:93578				1,1-dioxo-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-1,2-benzothiazol-3-one		C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=NC=CC=N4	InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2	401.484	TZJUVVIWVWFLCD-UHFFFAOYSA-N	C19H23N5O3S				lincs	LSM-4026;	;formula	C19H23N5O3S
chebi:132467				2-methylhop-17(21)-ene		424.407	C31H52	InChI=1S/C31H52/c1-20(2)22-12-15-28(6)23(22)13-16-30(8)25(28)10-11-26-29(7)19-21(3)18-27(4,5)24(29)14-17-31(26,30)9/h20-21,24-26H,10-19H2,1-9H3/t21-,24?,25?,26?,28+,29+,30-,31-/m1/s1	ONQNHFFIXHEQPK-BLUAADOYSA-N	C1[C@]2(C(C(C[C@H]1C)(C)C)CC[C@@]3(C2CCC4[C@]3(CCC=5[C@@]4(CCC5C(C)C)C)C)C)C				pmid	24888970;	;formula	C31H52
chebi:21182				quinacrine mustard dihydrochloride		C23H30Cl5N3O	N(1),N(1)-bis(2-chloroethyl)-N(4)-(6-chloro-2-methoxyacridin-9-yl)pentane-1,4-diamine dihydrochloride	541.76742	ICR 10	quinacrine mustard dihydrochloride	JETDZFFCRPFPDH-UHFFFAOYSA-N	[H+].[H+].[Cl-].[Cl-].COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1	InChI=1S/C23H28Cl3N3O.2ClH/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23;;/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28);2*1H	mepacrine mustard dihydrochloride				beilstein	3819822;	;cas	4213-45-0;	;formula	C23H30Cl5N3O
chebi:98407				2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide		C28H29N3O5	COC1=CC=CC(=C1)NC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	487.548	HIZAXMBYTZOIAT-CYXNTTPDSA-N	InChI=1S/C28H29N3O5/c1-35-23-9-5-8-22(16-23)30-28(34)31-25-15-14-24(36-26(25)18-32)17-27(33)29-21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-16,24-26,32H,17-18H2,1H3,(H,29,33)(H2,30,31,34)/t24-,25-,26+/m1/s1				lincs	LSM-9786;	;formula	C28H29N3O5
chebi:91976				2-[(2-amino-1-oxopropyl)amino]-3-methyl-N-[1-(1-naphthalenylamino)-1-oxopropan-2-yl]butanamide		C21H28N4O3	NUXOKPCTWFCPBI-UHFFFAOYSA-N	CC(C)C(C(=O)NC(C)C(=O)NC1=CC=CC2=CC=CC=C21)NC(=O)C(C)N	InChI=1S/C21H28N4O3/c1-12(2)18(25-19(26)13(3)22)21(28)23-14(4)20(27)24-17-11-7-9-15-8-5-6-10-16(15)17/h5-14,18H,22H2,1-4H3,(H,23,28)(H,24,27)(H,25,26)	384.473		chebi:16670		lincs	LSM-1939;	;formula	C21H28N4O3
chebi:33086				aceanthrylene		C16H10	c1ccc2c3C=Cc4cccc(cc2c1)c34	InChI=1S/C16H10/c1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-15(14)16(11)13/h1-10H	JDPAVWAQGBGGHD-UHFFFAOYSA-N	202.25060	aceanthrylene				beilstein	3603293;	;cas	202-03-9;	;gmelin	1606293;	;formula	C16H10
chebi:85686				diacylglycerol 32:2		564.8797	[*]OCC(CO[*])O[*]	C35H64O5	diacylglycerol (32:2)	DG 32:2		chebi:18035		formula	C35H64O5
chebi:74200				N-tricosanoyl-4-hydroxy-15-methylhexadecasphinganine		C40H81NO4	UVYYKRIBWKEVPO-HIERITDVSA-N	N-tricosanoyl-4-hydroxy-15-methylhexadecahydrosphingosine	640.07540	N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]tricosanamide	CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	InChI=1S/C40H81NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-39(44)41-37(35-42)40(45)38(43)33-30-27-24-22-21-23-26-29-32-36(2)3/h36-38,40,42-43,45H,4-35H2,1-3H3,(H,41,44)/t37-,38+,40-/m0/s1		chebi:71234		formula	C40H81NO4
chebi:95570				N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		529.650	LMGISOPGJGQDCH-OHUGHZGNSA-N	C27H35N3O6S	InChI=1S/C27H35N3O6S/c1-6-7-8-10-21-13-24-26(28-15-21)36-25(19(2)16-30(27(24)32)20(3)18-31)17-29(4)37(33,34)23-12-9-11-22(14-23)35-5/h9,11-15,19-20,25,31H,6-7,16-18H2,1-5H3/t19-,20+,25-/m1/s1	CCCC#CC1=CC2=C(N=C1)O[C@@H]([C@@H](CN(C2=O)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC(=C3)OC		chebi:35358		lincs	LSM-6949;	;formula	C27H35N3O6S
chebi:113963				(2S,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	KSFWKEJSKQZBOG-NULUGNBJSA-N	527.655	InChI=1S/C32H37N3O4/c1-22-18-35(23(2)21-36)32(38)29-16-26(11-10-24(3)37)17-33-31(29)39-30(22)20-34(4)19-25-12-14-28(15-13-25)27-8-6-5-7-9-27/h5-9,12-17,22-24,30,36-37H,18-21H2,1-4H3/t22-,23-,24-,30-/m1/s1	C32H37N3O4				lincs	LSM-25395;	;formula	C32H37N3O4
chebi:59963				methylglyoxal-lysine dimer		Cc1cn(CCCC[C@H](N)C(O)=O)c[n+]1CCCC[C@H](N)C(O)=O	MOLD	imidazolysine	NVJLIMSDAPOFHF-KBPBESRZSA-O	1,3-bis[(5S)-5-amino-5-carboxypentyl]-4-methyl-1H-imidazol-3-ium	InChI=1S/C16H28N4O4/c1-12-10-19(8-4-2-6-13(17)15(21)22)11-20(12)9-5-3-7-14(18)16(23)24/h10-11,13-14H,2-9,17-18H2,1H3,(H-,21,22,23,24)/p+1/t13-,14-/m0/s1	341.42590	1,3-bis[(5S)-5-amino-5-carboxypentyl]-5-methyl-1H-imidazol-3-ium	C16H29N4O4		chebi:83822		pmid	9506998	10487968;	;formula	C16H29N4O4
chebi:129000				(4-fluorophenyl)-[(1R)-1-(hydroxymethyl)-7-methoxy-1'-(3-pyridinylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		514.592	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)CC5=CN=CC=C5)C(=O)C6=CC=C(C=C6)F)CO	InChI=1S/C30H31FN4O3/c1-38-23-8-9-24-25(15-23)33-28-26(18-36)35(29(37)21-4-6-22(31)7-5-21)19-30(27(24)28)10-13-34(14-11-30)17-20-3-2-12-32-16-20/h2-9,12,15-16,26,33,36H,10-11,13-14,17-19H2,1H3/t26-/m0/s1	C30H31FN4O3	NJZHGYVFXNFUAH-SANMLTNESA-N				lincs	LSM-40552;	;formula	C30H31FN4O3
chebi:94631				(1R,2S)-2-phenyl-1-cyclopropanamine		133.191	C9H11N	C1[C@H]([C@@H]1N)C2=CC=CC=C2	InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1	AELCINSCMGFISI-DTWKUNHWSA-N		chebi:18000		lincs	LSM-5578;	;formula	C9H11N
chebi:32211				tetrangomycin		(-)-tetrangomycin	C19H14O5	C[C@]1(O)CC(=O)c2c(C1)ccc1C(=O)c3c(O)cccc3C(=O)c21	Tetrangomycin	(3R)-3,8-dihydroxy-3-methyl-3,4-dihydrotetraphene-1,7,12(2H)-trione	(+)-3,4-dihydro-3,8-dihydroxy-3-methylbenz(a)anthracene- 1,7,12(2H)-trione	UGEKKXLEYACFTD-LJQANCHMSA-N	322.31150	InChI=1S/C19H14O5/c1-19(24)7-9-5-6-11-16(14(9)13(21)8-19)18(23)10-3-2-4-12(20)15(10)17(11)22/h2-6,20,24H,7-8H2,1H3/t19-/m1/s1		chebi:3992	chebi:26878		cas	7351-08-8;	;kegg	C12396;	;pmid	5919937	5883506	11671566	8990300;	;formula	C19H14O5;	;reaxys	9516635
chebi:27690		chebi:22168	chebi:2388	chebi:41007	chebi:22167		acetazolamide		acetazolamide	acetazolamida	N-[5-(aminosulfonyl)-1,3,4-thiadiazol-2-yl]acetamide	Defiltran	Acetazolamide	Diluran	Diamox	Diacarb	222.24500	InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)	BZKPWHYZMXOIDC-UHFFFAOYSA-N	N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide	C4H6N4O3S2	CC(=O)Nc1nnc(s1)S(N)(=O)=O	Glaupax	N-[5-(aminosulfonyl)-1,3,5-thiadiazol-2-yl]acetamide	2-acetylamino-1,3,4-thiadiazole-5-sulfonamide	5-acetylamino-1,3,4-thiadiazole-2-sulfonamide	5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE	acetazolamidum		chebi:35358	chebi:29347		wikipedia	Acetazolamide;	;cas	59-66-5;	;lincs	LSM-5543;	;kegg	C06805	D00218;	;formula	C4H6N4O3S2;	;gmelin	365421;	;drugbank	DB00819;	;beilstein	212994;	;patent	US2554816;	;pdbechem	AZM
chebi:76602				2-(chloromethyl)pyridinium		NJWIMFZLESWFIM-UHFFFAOYSA-O	C6H7ClN	InChI=1S/C6H6ClN/c7-5-6-3-1-2-4-8-6/h1-4H,5H2/p+1	2-(chloromethyl)pyridinium	ClCc1cccc[nH+]1	128.57900	2-chloromethylpyridinium				formula	C6H7ClN
chebi:102195				LSM-13553		507.665	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	C30H41N3O4	FOMDXHZXOKRLRD-VPYPWEPUSA-N	InChI=1S/C30H41N3O4/c1-21-17-33(22(2)19-34)29(35)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-37-28(21)18-32(3)30(36)31-24-12-5-4-6-13-24/h7-11,14-16,21-22,24,28,34H,4-6,12-13,17-20H2,1-3H3,(H,31,36)/t21-,22-,28-/m0/s1				lincs	LSM-13553;	;formula	C30H41N3O4
chebi:63514				erysimoside		Neoglucoerysimoside	(3beta,5beta)-3-{[2,6-dideoxy-4-O-(beta-D-glucopyranosyl)-beta-D-ribo-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide	InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30-,31+,32-,33+,34+,35+/m1/s1	[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1)C1=CC(=O)OC1	(3beta,5beta)-3-{[beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide	KQBVSIZPUWODNU-VRQSBXMXSA-N	696.77900	Erizimoside	C35H52O14	strophanthidin digilanobioside		chebi:38149	chebi:38092	chebi:131565		cas	7082-34-0;	;reaxys	79099;	;formula	C35H52O14;	;pmid	7739045	1218612	14264100
chebi:31506				Dioncophyllinol B		InChI=1S/C23H25NO4/c1-11-9-14-5-6-15(23(27)20(14)18(10-11)28-4)16-7-8-17-19(22(16)26)12(2)24-13(3)21(17)25/h5-10,12-13,21,24-27H,1-4H3/t12-,13-,21+/m1/s1	C23H25NO4	COc1cc(C)cc2ccc(c(O)c12)-c1ccc2[C@@H](O)[C@@H](C)N[C@H](C)c2c1O	Dioncophyllinol B	NNCITNDNYQWFCU-ZNLKAECVSA-N	379.450				kegg	C12341;	;formula	C23H25NO4
chebi:123104				N-[(1S,3S,4aR,9aS)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		RVCZJXOSFIZTQF-UPSSIMKTSA-N	C23H30N2O5	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5CC5	InChI=1S/C23H30N2O5/c26-12-20-22-18(9-16(29-20)10-21(27)24-11-13-4-5-13)17-8-15(6-7-19(17)30-22)25-23(28)14-2-1-3-14/h6-8,13-14,16,18,20,22,26H,1-5,9-12H2,(H,24,27)(H,25,28)/t16-,18+,20-,22-/m0/s1	414.496				lincs	LSM-34547;	;formula	C23H30N2O5
chebi:105072				4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]benzoic acid methyl ester		294.309	COC(=O)C1=CC=C(C=C1)C=NNC2=NC3=CC=CC=C3N2	C16H14N4O2	InChI=1S/C16H14N4O2/c1-22-15(21)12-8-6-11(7-9-12)10-17-20-16-18-13-4-2-3-5-14(13)19-16/h2-10H,1H3,(H2,18,19,20)	DVCFPZMWHDJJJB-UHFFFAOYSA-N		chebi:36054		lincs	LSM-16435;	;formula	C16H14N4O2
chebi:122908				2-[(1R,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		C23H27FN2O6S	XRZWMSINEDMJNA-DLBBVRJLSA-N	478.536	CCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F	InChI=1S/C23H27FN2O6S/c1-2-9-25-22(28)12-16-11-19-18-10-15(5-8-20(18)32-23(19)21(13-27)31-16)26-33(29,30)17-6-3-14(24)4-7-17/h3-8,10,16,19,21,23,26-27H,2,9,11-13H2,1H3,(H,25,28)/t16-,19+,21+,23-/m0/s1		chebi:35358		lincs	LSM-34351;	;formula	C23H27FN2O6S
chebi:108191				4-methyl-6-[2-(4-methyl-1-piperidinyl)-2-oxoethoxy]-1-benzopyran-2-one		315.364	INCKOMOUIOGUJF-UHFFFAOYSA-N	InChI=1S/C18H21NO4/c1-12-5-7-19(8-6-12)17(20)11-22-14-3-4-16-15(10-14)13(2)9-18(21)23-16/h3-4,9-10,12H,5-8,11H2,1-2H3	C18H21NO4	CC1CCN(CC1)C(=O)COC2=CC3=C(C=C2)OC(=O)C=C3C				lincs	LSM-19568;	;formula	C18H21NO4
chebi:108360				N-[2-[1-methyl-5-[[(4-methylphenyl)-oxomethyl]amino]-2-benzimidazolyl]ethyl]-2-furancarboxamide		C23H22N4O3	CC1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)N(C(=N3)CCNC(=O)C4=CC=CO4)C	InChI=1S/C23H22N4O3/c1-15-5-7-16(8-6-15)22(28)25-17-9-10-19-18(14-17)26-21(27(19)2)11-12-24-23(29)20-4-3-13-30-20/h3-10,13-14H,11-12H2,1-2H3,(H,24,29)(H,25,28)	AMOOOGWPTQZZHI-UHFFFAOYSA-N	402.447				lincs	LSM-19736;	;formula	C23H22N4O3
chebi:4848				Erythrophleguine		Erythrophleguine	C25H39NO6	InChI=1S/C25H39NO6/c1-15-16(14-18(27)32-13-12-26(4)5)8-9-17-19(15)20(28)21(29)22-24(17,2)10-7-11-25(22,3)23(30)31-6/h14-15,17,19,21-22,29H,7-13H2,1-6H3/b16-14+/t15-,17-,19-,21-,22+,24+,25-/m0/s1	449.581	COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC\\C([C@H](C)[C@@H]3C(=O)[C@H](O)[C@@H]12)=C/C(=O)OCCN(C)C	DFDLSTQZQLKKOB-KQYSUTHUSA-N				cas	4829-28-1;	;kegg	C08682;	;knapsack	C00001638;	;formula	C25H39NO6
chebi:78871				monoalkylglycerophosphoinositol(1-)		OC1C(O)C(O)C(OP([O-])(=O)OCC(CO[*])O[*])C(O)C1O	C9H16O11PR2		chebi:62643		formula	C9H16O11PR2
chebi:51858				2-(4-fluorophenyl)-3-oxobutyronitrile		InChI=1S/C10H8FNO/c1-7(13)10(6-12)8-2-4-9(11)5-3-8/h2-5,10H,1H3	C10H8FNO	BASLPLDKFVWJLO-UHFFFAOYSA-N	2-(4-fluorophenyl)-3-oxobutanenitrile	2-(4-fluorophenyl)acetoacetonitrile	177.17506	CC(=O)C(C#N)c1ccc(F)cc1		chebi:51854		cas	447-03-0;	;beilstein	744678;	;formula	C10H8FNO
chebi:115552				1-(4-tert-butylphenyl)sulfonyl-N-(2-pyridinylmethyl)-2-piperidinecarboxamide		CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CCCCC2C(=O)NCC3=CC=CC=N3	InChI=1S/C22H29N3O3S/c1-22(2,3)17-10-12-19(13-11-17)29(27,28)25-15-7-5-9-20(25)21(26)24-16-18-8-4-6-14-23-18/h4,6,8,10-14,20H,5,7,9,15-16H2,1-3H3,(H,24,26)	415.551	C22H29N3O3S	VYBRUXXNPXPFGA-UHFFFAOYSA-N		chebi:22475		lincs	LSM-27009;	;formula	C22H29N3O3S
chebi:86155				bromothymol blue		4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-methylethyl)phenol) S,S-dioxide	Bromthymol blue	InChI=1S/C27H28Br2O5S/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6/h7-14,30-31H,1-6H3	bromothymol sulfone phthalein	624.38100	3,3-bis[3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-2,1lambda(6)-benzoxathiole-1,1(3H)-dione	NUHCTOLBWMJMLX-UHFFFAOYSA-N	CC(C)c1cc(c(C)c(Br)c1O)C1(OS(=O)(=O)c2ccccc12)c1cc(C(C)C)c(O)c(Br)c1C	C27H28Br2O5S		chebi:38094		cas	76-59-5;	;wikipedia	Bromothymol_blue;	;pmid	25436239	24792197	25855368	26065390	25730793;	;formula	C27H28Br2O5S;	;reaxys	373934
chebi:69074				linderalactone		LWCKQMHMTSRRAA-QGQQYVBWSA-N	InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h4,7-8,13H,3,5-6H2,1-2H3/b9-4+/t13-/m1/s1	6H-4,7-Methenofuro(3,2-c)oxacycloundecin-6-one, 4,8,9,12-tetrahydro-3,11-dimethyl-, (4R,10E)-	244.28570	[H][C@]12OC(=O)C(CCC=C(C)Cc3occ(C)c13)=C2	C15H16O3		chebi:50523		cas	728-61-0;	;kegg	C17425;	;pmid	22148193;	;formula	C15H16O3
chebi:86308				17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA		17-hydroxy-3-ketopregn-4-en-20-carboxy-coenzyme A	C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	C43H66N7O19P3S	InChI=1S/C43H66N7O19P3S/c1-23(43(57)14-10-28-26-7-6-24-18-25(51)8-12-41(24,4)27(26)9-13-42(28,43)5)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h18,21-23,26-29,32-34,38,53-54,57H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/t23-,26-,27+,28+,29-,32-,33-,34+,38-,41+,42+,43?/m1/s1	1110.00600	17-hydroxy-3-oxopregn-4-en-20-carboxy-coenzyme A	17-hydroxy-3-ketopregn-4-en-20-carboxy-CoA	UDFHRLPTSACVPG-NSEVOGSXSA-N		chebi:52135		formula	C43H66N7O19P3S
chebi:103265				LSM-14609		KWDFMNKBUPRJCJ-YQIMAOPZSA-N	CC=CC1=CC=C2[C@@H]3[C@H](CN2C1=O)[C@H]([C@@H](N3C(=O)C4CC4)C(=O)N5CCC6=CC=CC=C6C5)CO	473.564	InChI=1S/C28H31N3O4/c1-2-5-18-10-11-23-24-21(15-30(23)26(18)33)22(16-32)25(31(24)27(34)19-8-9-19)28(35)29-13-12-17-6-3-4-7-20(17)14-29/h2-7,10-11,19,21-22,24-25,32H,8-9,12-16H2,1H3/t21-,22-,24+,25-/m1/s1	C28H31N3O4		chebi:22475		lincs	LSM-14609;	;formula	C28H31N3O4
chebi:96612				(2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[2-(2-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=N3)O[C@H]1CN(C)CC4CCCC4)[C@@H](C)CO	C28H36N4O3	InChI=1S/C28H36N4O3/c1-20-16-32(21(2)19-33)28(34)25-14-23(11-12-24-10-6-7-13-29-24)15-30-27(25)35-26(20)18-31(3)17-22-8-4-5-9-22/h6-7,10,13-15,20-22,26,33H,4-5,8-9,16-19H2,1-3H3/t20-,21+,26+/m1/s1	CLQLHKYRPGBFMB-SWYRRKHMSA-N	476.611		chebi:35618		lincs	LSM-7991;	;formula	C28H36N4O3
chebi:116678				2-(8-methoxy-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-propan-2-yloxypropyl)acetamide		YOXJIWHWNSXDPS-UHFFFAOYSA-N	C20H26N4O4	CC1=NN(C(=O)C2=CC3=C(N12)C=CC(=C3)OC)CC(=O)NCCCOC(C)C	InChI=1S/C20H26N4O4/c1-13(2)28-9-5-8-21-19(25)12-23-20(26)18-11-15-10-16(27-4)6-7-17(15)24(18)14(3)22-23/h6-7,10-11,13H,5,8-9,12H2,1-4H3,(H,21,25)	386.446				lincs	LSM-28133;	;formula	C20H26N4O4
chebi:63925				latanoprost free acid		InChI=1S/C23H34O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,18-22,24-26H,2,7,10-16H2,(H,27,28)/b6-1-/t18-,19+,20+,21-,22+/m0/s1	C23H34O5	(5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl}hept-5-enoic acid	13,14-dihydro-17-phenyl-18,19,20-trinor-PGF2alpha	Phxa 85	390.51310	latanoprost acid	HNPFPERDNWXAGS-NFVOFSAMSA-N	O[C@H](CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O)CCc1ccccc1		chebi:35868	chebi:36066		cas	41639-83-2;	;pmid	20019365	19289115	22136089	21396362	21791206	19084521	21788077	22124989	18451496;	;formula	C23H34O5;	;reaxys	5911495
chebi:122088				4-ethylbenzoic acid [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] ester		CCC1=CC=C(C=C1)C(=O)OC(C2=CC=CC=C2)C(=O)NC3=CC=CC=C3OCC	C25H25NO4	InChI=1S/C25H25NO4/c1-3-18-14-16-20(17-15-18)25(28)30-23(19-10-6-5-7-11-19)24(27)26-21-12-8-9-13-22(21)29-4-2/h5-17,23H,3-4H2,1-2H3,(H,26,27)	403.471	TUULDXYKDUVHPC-UHFFFAOYSA-N		chebi:36054		lincs	LSM-33531;	;formula	C25H25NO4
chebi:66177				scalusamide A		C\\C=C\\CCCCC(=O)C(C)C(=O)N1CCC[C@@H]1CO	InChI=1S/C16H27NO3/c1-3-4-5-6-7-10-15(19)13(2)16(20)17-11-8-9-14(17)12-18/h3-4,13-14,18H,5-12H2,1-2H3/b4-3+/t13?,14-/m1/s1	281.39050	LCDBRGPJMWXDGF-RTEOAJGCSA-N	C16H27NO3	(8E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione		chebi:15734	chebi:29347		pmid	15730261;	;formula	C16H27NO3;	;reaxys	15768979
chebi:125448				2-amino-3-(2-chloro-3,4-dihydroxyphenyl)propanoic acid		C9H10ClNO4	KRPPPARIXWCOIT-UHFFFAOYSA-N	InChI=1S/C9H10ClNO4/c10-7-4(3-5(11)9(14)15)1-2-6(12)8(7)13/h1-2,5,12-13H,3,11H2,(H,14,15)	231.633	C1=CC(=C(C(=C1CC(C(=O)O)N)Cl)O)O				lincs	LSM-36940;	;formula	C9H10ClNO4
chebi:36174				octenedioic acid		octenedioic acids		chebi:35692		formula	
chebi:106574				N-[(5R,6R,9S)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4=CC(=CC=C4)F	C28H36FN5O5S	573.682	UCVSNTHCJARTNZ-GOHWNWGWSA-N	InChI=1S/C28H36FN5O5S/c1-19-13-34(14-21-7-6-8-22(29)11-21)20(2)17-39-25-12-23(31-40(36,37)27-16-32(3)18-30-27)9-10-24(25)28(35)33(4)15-26(19)38-5/h6-12,16,18-20,26,31H,13-15,17H2,1-5H3/t19-,20+,26+/m1/s1		chebi:24995		lincs	LSM-17932;	;formula	C28H36FN5O5S
chebi:80089				Coronafacic acid		ONMAUQRMJXNSCG-VGMNWLOBSA-N	208.25360	CC[C@@H]1C[C@H]2[C@H](CCC2=O)C(=C1)C(O)=O	C12H16O3	InChI=1S/C12H16O3/c1-2-7-5-9-8(3-4-11(9)13)10(6-7)12(14)15/h6-9H,2-5H2,1H3,(H,14,15)/t7-,8+,9+/m1/s1		chebi:17087		cas	62251-98-3;	;kegg	C15765;	;formula	C12H16O3
chebi:37459				3-phenanthryl hydrogen sulfate		OS(=O)(=O)Oc1ccc2ccc3ccccc3c2c1	274.29280	3-phenanthryl hydrogen sulfate	DFCZQECVFFVKDE-UHFFFAOYSA-N	phenanthren-3-yl hydrogen sulfate	C14H10O4S	InChI=1S/C14H10O4S/c15-19(16,17)18-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9H,(H,15,16,17)		chebi:37457		beilstein	2537525;	;formula	C14H10O4S
chebi:19471				2-aminohexano-6-lactam		InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)	128.17236	alpha-amino-epsilon-caprolactam	C6H12N2O	NC1CCCCNC1=O	BOWUOGIPSRVRSJ-UHFFFAOYSA-N	3-aminohexahydro-2H-azepin-2-one	3-aminoazepan-2-one		chebi:23000	chebi:22475		beilstein	80945;	;cas	671-42-1;	;formula	C6H12N2O
chebi:27056				trans-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate		C12H7O4S	(3E)-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate	247.24700	Oc1c(\\C=C\\C(=O)C([O-])=O)sc2ccccc12	CSURGFUIIZATMZ-AATRIKPKSA-M	InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/p-1/b6-5+		chebi:35904		um-bbd_compid	c0198;	;formula	C12H7O4S
chebi:61985				4-carboxy-2-hydroxymuconate semialdehyde hemiacetal(2-)		184.10310	2-hydroxy-2H-pyran-4,6-dicarboxylate	C7H4O6	OC1OC(=CC(=C1)C([O-])=O)C([O-])=O	4-carboxy-2-hydroxymuconate semialdehyde hemiacetal	MLOJGZHQNWCBAC-UHFFFAOYSA-L	InChI=1S/C7H6O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2,5,8H,(H,9,10)(H,11,12)/p-2		chebi:28965		formula	C7H4O6
chebi:103335				4,4,4-trifluoro-N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	C30H47F3N4O6	InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)35-23-10-11-25-24(15-23)28(40)37(21(4)18-38)16-20(3)26(42-14-8-7-9-22(5)43-25)17-36(6)27(39)12-13-30(31,32)33/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H2,34,35,41)/t20-,21+,22+,26-/m1/s1	616.714	NPRRWKGRZALGNG-FYBXHKAZSA-N		chebi:24995		lincs	LSM-14679;	;formula	C30H47F3N4O6
chebi:82686				2-oxohept-4-ene-1,7-dioic acid		OC(=O)C\\C=C\\CC(=O)C(O)=O	ICGKEQXHPZUYSF-OWOJBTEDSA-N	C7H8O5	2-ketohept-4-ene-1,7-dioic acid	172.13540	(3E)-6-oxohept-3-enedioic acid	InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,9,10)(H,11,12)/b2-1+		chebi:36145		formula	C7H8O5
chebi:133820				9-HODE(1-)		NPDSHTNEKLQQIJ-ZJHFMPGASA-M	C18H31O3	295.438	9-hydroxy-(10E,12Z)-octadecadienoate	C(=C/C=C/C(CCCCCCCC([O-])=O)O)/CCCCC	InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+		chebi:36328		pmid	11192938;	;formula	C18H31O3
chebi:98757				2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		C1CCN(CC1)CCNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	547.641	PHBUKTREHITDBU-MBHFTIIHSA-N	C27H34FN3O6S	InChI=1S/C27H34FN3O6S/c28-18-4-7-21(8-5-18)38(34,35)30-19-6-9-24-22(14-19)23-15-20(36-25(17-32)27(23)37-24)16-26(33)29-10-13-31-11-2-1-3-12-31/h4-9,14,20,23,25,27,30,32H,1-3,10-13,15-17H2,(H,29,33)/t20-,23+,25-,27-/m1/s1		chebi:35358		lincs	LSM-10136;	;formula	C27H34FN3O6S
chebi:108472				N-[4-[6-amino-5-cyano-4-(3-ethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)-1H-pyridin-2-yl]phenyl]acetamide		C22H20N4O3	388.420	CCOC1=CC(=C2C=C(NC(=C2C#N)N)C3=CC=C(C=C3)NC(=O)C)C=CC1=O	InChI=1S/C22H20N4O3/c1-3-29-21-10-15(6-9-20(21)28)17-11-19(26-22(24)18(17)12-23)14-4-7-16(8-5-14)25-13(2)27/h4-11,26H,3,24H2,1-2H3,(H,25,27)	HRTXXAZSQHWXGC-UHFFFAOYSA-N		chebi:13248	chebi:22160		lincs	LSM-19848;	;formula	C22H20N4O3
chebi:61645				L-seryl-AMP		5'-O-[(L-seryloxy)(hydroxy)phosphoryl]adenosine	L-seryl-amp	L-seryl-adenosine monophosphate	C13H19N6O9P	N[C@@H](CO)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	UVSYURUCZPPUQD-MACXSXHHSA-N	5'-O-[{[(2S)-2-amino-3-hydroxypropanoyl]oxy}(hydroxy)phosphoryl]adenosine	(L-seryl)adenylate	434.29850	InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1	5'-adenylic acid L-serine anhydride		chebi:37021		cas	52435-67-3;	;kegg	C05820;	;reaxys	68350;	;formula	C13H19N6O9P
chebi:131199				2-ethylacetoacetic acid		2-acetylbutyric acid	2-acetylbutanoic acid	130.142	2-ethyl-3-oxobutanoic acid	O=C(C(CC)C(O)=O)C	InChI=1S/C6H10O3/c1-3-5(4(2)7)6(8)9/h5H,3H2,1-2H3,(H,8,9)	JWDSCUIQYJUHHM-UHFFFAOYSA-N	C6H10O3		chebi:47881		cas	4433-85-6;	;reaxys	1756880;	;formula	C6H10O3
chebi:81300				Idanpramine		COc1ccc(cc1)C1(NC(=O)N(CCN2CCCCC2)C1=O)c1ccc(OC)cc1	InChI=1S/C24H29N3O4/c1-30-20-10-6-18(7-11-20)24(19-8-12-21(31-2)13-9-19)22(28)27(23(29)25-24)17-16-26-14-4-3-5-15-26/h6-13H,3-5,14-17H2,1-2H3,(H,25,29)	C24H29N3O4	423.50480	HVYGXNYMNHSBGD-UHFFFAOYSA-N				cas	25466-44-8;	;kegg	C17728;	;formula	C24H29N3O4
chebi:73853				lysophosphatidylcholine 17:1		C8H18NO6PR2	LysoPC(17:1)	LPC(17:1)	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	PC 17:1_0.0	255.20540	LysoPC 17:1	LPC 17:1	heptadecenoyl-sn-glycero-3-phosphocholine	lysophosphatidylcholine(17:1)		chebi:60479		formula	C8H18NO6PR2
chebi:75487				elaidylphosphocholine		CCCCCCCC\\C=C\\CCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C	433.60530	(E)-octadec-9-enylphosphocholine	SLVOKEOPLJCHCQ-OUKQBFOZSA-N	(9E)-octadec-9-en-1-ylphosphocholine	1-elaidylphosphocholine	(9E)-octadec-9-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	C23H48NO4P	InChI=1S/C23H48NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-29(25,26)28-23-21-24(2,3)4/h12-13H,5-11,14-23H2,1-4H3/b13-12+		chebi:36700		patent	WO2007071402;	;reaxys	11232021;	;formula	C23H48NO4P;	;pmid	10974237
chebi:91972				N-methyl-2-phenyl-N-[1-phenyl-2-(1-pyrrolidinyl)ethyl]acetamide		C21H26N2O	InChI=1S/C21H26N2O/c1-22(21(24)16-18-10-4-2-5-11-18)20(17-23-14-8-9-15-23)19-12-6-3-7-13-19/h2-7,10-13,20H,8-9,14-17H2,1H3	CN(C(CN1CCCC1)C2=CC=CC=C2)C(=O)CC3=CC=CC=C3	322.445	OVZWUDZIAAHNFG-UHFFFAOYSA-N		chebi:22160		lincs	LSM-1928;	;formula	C21H26N2O
chebi:108464				LSM-19840		XJYOWBQQHMLJQL-UHFFFAOYSA-O	C13H11ClN3S	276.766	InChI=1S/C13H10ClN3S/c14-10-3-1-2-9(6-10)8-18-13-16-11-4-5-15-7-12(11)17-13/h1-7H,8H2,(H,16,17)/p+1	C1=CC(=CC(=C1)Cl)CSC2=NC3=C(N2)C=[NH+]C=C3				lincs	LSM-19840;	;formula	C13H11ClN3S
chebi:59511				cilastatin sodium		sodium (2R)-2-amino-3-{[(5Z)-6-carboxy-6-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hex-5-en-1-yl]sulfanyl}propanoate	C16H25N2NaO5S	sodium (Z)-7-(((R)-2-amino-2-carboxyethyl)thio)-2-((S)-2,2-dimethylcyclopropanecarboxamido)-2-heptenoate	[Na+].CC1(C)C[C@@H]1C(=O)N\\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O	sodium (2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoate	InChI=1S/C16H26N2O5S.Na/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21;/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/b12-6-;/t10-,11+;/m1./s1	(Z)-(S)-6-carboxy-6-[(S)-2,2-dimethylcyclopropanecarboxamido]hex-5-enyl-L-cysteine monosodium salt	380.43500	QXPBTTUOVWMPJN-QBNHLFMHSA-M				cas	81129-83-1;	;drugbank	DB01597;	;kegg	D02194;	;beilstein	8179743;	;formula	C16H25N2NaO5S
chebi:107953				[4-methoxy-3-(4-morpholinylsulfonyl)phenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone		ZBQRBJJRAJEUEZ-UHFFFAOYSA-N	InChI=1S/C23H26N2O5S/c1-29-21-8-7-20(17-22(21)31(27,28)25-13-15-30-16-14-25)23(26)24-11-9-19(10-12-24)18-5-3-2-4-6-18/h2-9,17H,10-16H2,1H3	C23H26N2O5S	COC1=C(C=C(C=C1)C(=O)N2CCC(=CC2)C3=CC=CC=C3)S(=O)(=O)N4CCOCC4	442.530		chebi:35358		lincs	LSM-19330;	;formula	C23H26N2O5S
chebi:73827				Asp-Gln		aspartylglutamine	L-alpha-aspartyl-L-glutamine	C9H15N3O6	Aspartyl-Glutamine	L-alpha-Asp-L-Gln	N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O	DQ	InChI=1S/C9H15N3O6/c10-4(3-7(14)15)8(16)12-5(9(17)18)1-2-6(11)13/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)/t4-,5-/m0/s1	GSMPSRPMQQDRIB-WHFBIAKZSA-N	alpha-aspartylglutamine	261.23190	L-Asp-L-Gln		chebi:46761		cas	13433-13-1;	;hmdb	HMDB28751;	;reaxys	11620644;	;formula	C9H15N3O6
chebi:73907				Gly-Ile		N-glycyl-L-isoleucine	GI	InChI=1S/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,7-/m0/s1	KGVHCTWYMPWEGN-FSPLSTOPSA-N	188.22420	glycyl-L-isoleucine	CC[C@H](C)[C@H](NC(=O)CN)C(O)=O	glycylisoleucine	Glycyl-Isoleucine	C8H16N2O3	Gly-L-Ile		chebi:46761		cas	19461-38-2;	;hmdb	HMDB28844;	;reaxys	1726353;	;formula	C8H16N2O3
chebi:100135				LSM-11514		JAONLNNFEYMMMA-PBASOCQRSA-N	408.494	CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=NC=C4)[C@@H]1N2CC5CC5)CO	InChI=1S/C23H28N4O3/c1-25(2)23(30)20-17(13-28)19-12-27-18(21(20)26(19)11-14-3-4-14)6-5-16(22(27)29)15-7-9-24-10-8-15/h5-10,14,17,19-21,28H,3-4,11-13H2,1-2H3/t17-,19-,20+,21+/m1/s1	C23H28N4O3				lincs	LSM-11514;	;formula	C23H28N4O3
chebi:114037				N-[[(2R,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide		C22H28BrN3O5S	RBKHQDVGCDKRON-QINHECLXSA-N	526.445	InChI=1S/C22H28BrN3O5S/c1-14-5-7-18(8-6-14)32(29,30)25(4)12-20-15(2)11-26(16(3)13-27)22(28)19-9-17(23)10-24-21(19)31-20/h5-10,15-16,20,27H,11-13H2,1-4H3/t15-,16-,20+/m1/s1	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)Br)[C@H](C)CO		chebi:35358		lincs	LSM-25469;	;formula	C22H28BrN3O5S
chebi:117376				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		454.516	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCCC4=CC=CC=C4	C25H30N2O6	CMSFJVGZZAIMOJ-HWZPKBPFSA-N	InChI=1S/C25H30N2O6/c1-31-15-24(30)27-17-7-8-21-19(11-17)20-12-18(32-22(14-28)25(20)33-21)13-23(29)26-10-9-16-5-3-2-4-6-16/h2-8,11,18,20,22,25,28H,9-10,12-15H2,1H3,(H,26,29)(H,27,30)/t18-,20-,22-,25+/m1/s1				lincs	LSM-28825;	;formula	C25H30N2O6
chebi:68370				trichanolide		CCC(C)C(=O)O[C@H]1C(C)(C)[C@H](CC(=O)OC)[C@@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)O[C@H]4c4ccoc4)[C@]33O[C@@H]3[C@]1(O)C2=O	C32H42O10	QTIFIEXYFZYUMD-FIZZZUNNSA-N	(4R,4aR,6aR,7S,8S,10S,11S,11aR,12aS,12bR)-4-(furan-3-yl)-11-hydroxy-8-(2-methoxy-2-oxoethyl)-4a,7,9,9-tetramethyl-2,13-dioxododecahydro-2H,4H-7,11-methanooxireno[1,8]cycloocta[1,2-f]isochromen-10-yl 2-methylbutanoate	586.66990	InChI=1S/C32H42O10/c1-8-16(2)24(35)41-26-28(3,4)19(13-21(33)38-7)30(6)18-9-11-29(5)20(32(18)27(42-32)31(26,37)25(30)36)14-22(34)40-23(29)17-10-12-39-15-17/h10,12,15-16,18-20,23,26-27,37H,8-9,11,13-14H2,1-7H3/t16?,18-,19+,20-,23+,26+,27-,29-,30-,31+,32-/m1/s1		chebi:25248	chebi:18946		reaxys	21299037;	;formula	C32H42O10;	;pmid	21268637
chebi:101496				LSM-12859		C25H35N3O6	C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC	XYLRKRISJMFHFX-GMOZNSKDSA-N	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20+,21+,22-/m0/s1	473.563		chebi:24995		lincs	LSM-12859;	;formula	C25H35N3O6
chebi:114901				3-(8-methyl-2-imidazo[1,2-a]pyridinyl)-1-benzopyran-2-one		InChI=1S/C17H12N2O2/c1-11-5-4-8-19-10-14(18-16(11)19)13-9-12-6-2-3-7-15(12)21-17(13)20/h2-10H,1H3	C17H12N2O2	276.290	MYVGHDCBGHLCNI-UHFFFAOYSA-N	CC1=CC=CN2C1=NC(=C2)C3=CC4=CC=CC=C4OC3=O				lincs	LSM-26364;	;formula	C17H12N2O2
chebi:98983				(4R,7R,8S)-8-methoxy-N-(2-methoxyphenyl)-4,7,10-trimethyl-14-[[(5-methyl-3-isoxazolyl)-oxomethyl]amino]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC=CC=C4OC	HEGRZDISCWUYOS-DRGJWEBESA-N	C30H37N5O7	InChI=1S/C30H37N5O7/c1-18-15-35(30(38)32-23-9-7-8-10-26(23)39-5)19(2)17-41-25-12-11-21(31-28(36)24-13-20(3)42-33-24)14-22(25)29(37)34(4)16-27(18)40-6/h7-14,18-19,27H,15-17H2,1-6H3,(H,31,36)(H,32,38)/t18-,19-,27-/m1/s1	579.645		chebi:24995		lincs	LSM-10362;	;formula	C30H37N5O7
chebi:102587				2-fluoro-N-[(2R,3R)-4-[(4-fluorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzamide		PIEMZAFCKVBYBS-YVHKJVDXSA-N	C23H30F2N2O5S	C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@H](CN(C)C(=O)C2=CC=CC=C2F)OC	InChI=1S/C23H30F2N2O5S/c1-16(22(32-4)14-26(3)23(29)20-7-5-6-8-21(20)25)13-27(17(2)15-28)33(30,31)19-11-9-18(24)10-12-19/h5-12,16-17,22,28H,13-15H2,1-4H3/t16-,17-,22+/m1/s1	484.558		chebi:35358		lincs	LSM-13934;	;formula	C23H30F2N2O5S
chebi:32022				Platenolide A		Platenolide A	InChI=1S/C20H32O6/c1-5-15-11-13(2)16(21)10-8-6-7-9-14(3)26-18(23)12-17(22)20(25-4)19(15)24/h6-8,10,13-15,17,19-20,22,24H,5,9,11-12H2,1-4H3/b7-6+,10-8+/t13-,14-,15+,17-,19+,20+/m1/s1	368.465	VWVDRJWACDDRKD-SECFAUQFSA-N	Platenolide I	C20H32O6	CC[C@H]1C[C@@H](C)C(=O)\\C=C\\C=C\\C[C@@H](C)OC(=O)C[C@@H](O)[C@H](OC)[C@H]1O		chebi:25106		cas	52212-94-9;	;kegg	C12202;	;knapsack	C00018062;	;formula	C20H32O6
chebi:118169				N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]ethyl]-3-(1-piperidinyl)propanamide		ZCGNSQNJACZJHF-QHAWAJNXSA-N	InChI=1S/C23H36N4O4/c28-17-21-20(26-23(30)15-18-5-4-10-24-16-18)7-6-19(31-21)8-11-25-22(29)9-14-27-12-2-1-3-13-27/h4-5,10,16,19-21,28H,1-3,6-9,11-15,17H2,(H,25,29)(H,26,30)/t19-,20+,21-/m1/s1	432.557	C1CCN(CC1)CCC(=O)NCC[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)CC3=CN=CC=C3	C23H36N4O4				lincs	LSM-29618;	;formula	C23H36N4O4
chebi:82946				n-butyl oleate		InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12-	C22H42O2	butyl (9Z)-octadec-9-enoate	Oleic acid, butyl ester	WIBFFTLQMKKBLZ-SEYXRHQNSA-N	CCCCCCCC\\C=C/CCCCCCCC(=O)OCCCC	1-butyl oleate	338.56770	butyl 9-octadecenoate	butyl oleate		chebi:35748		agr	IND93054928	IND91014484;	;cas	142-77-8;	;reaxys	1728057;	;formula	C22H42O2
chebi:130553				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		597.669	XJOPVLQFFGEWNL-DUELTEGESA-N	InChI=1S/C33H38F3N3O4/c1-22-18-39(23(2)21-40)32(42)17-26-16-28(37-31(41)15-24-7-5-4-6-8-24)13-14-29(26)43-30(22)20-38(3)19-25-9-11-27(12-10-25)33(34,35)36/h4-14,16,22-23,30,40H,15,17-21H2,1-3H3,(H,37,41)/t22-,23+,30-/m1/s1	C33H38F3N3O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-42102;	;formula	C33H38F3N3O4
chebi:5623				harman		Harman	locuturine	harmane	L-methylpyridobindole	loturine	C12H10N2	Cc1nccc2c3ccccc3[nH]c12	182.22120	InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3	aribin	1-methyl-9H-pyrido[3,4-b]indole	1-methylnorharman	locuturin	1-methyl-beta-carboline	aribine	passiflorin	PSFDQSOCUJVVGF-UHFFFAOYSA-N	1-methyl-2-carboline	1-methyl-9H-beta-carboline				cas	486-84-0;	;lincs	LSM-19989;	;kegg	C09209;	;formula	C12H10N2;	;beilstein	143898;	;pmid	22757671	11473435	24300779	24486683	19645722	24103378	20732341	23544153	22981972;	;knapsack	C00001736;	;reaxys	143898
chebi:20184				3-phenanthrol		194.22860	InChI=1S/C14H10O/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9,15H	phenanthren-3-ol	3-hydroxyphenanthrene	3-phenanthrenol	C14H10O	NGPOABOEXMDQBT-UHFFFAOYSA-N	Oc1ccc2ccc3ccccc3c2c1		chebi:25962		cas	605-87-8;	;um-bbd_compid	c0494;	;formula	C14H10O
chebi:6061				isosorbide dinitrate		Isosorbide dinitrate	236.13640	C6H8N2O8	isosorbide dinitrate	Sorbide nitrate	Nitrosorbide	Isosorbide 2,5-dinitrate	Dinitrosorbide	isosorbidi dinitras	1,4:3,6-dianhydro-2,5-di-O-nitro-D-glucitol	[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O	D-Isosorbide dinitrate	dinitrate d'isosorbide	Isordil	Isoket	Isorbid	Dianhydrosorbitol 2,5-dinitrate	1,4:3,6-Dianhydrosorbitol 2,5-dinitrate	MOYKHGMNXAOIAT-JGWLITMVSA-N	Carvasin	Sorbidnitrate	Cedocard Retard	Flindix	InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1	Dinitroisosorbide	dinitrato de isosorbida	Sorbidilat				beilstein	88225;	;drugbank	DB00883;	;kegg	D00516	C07456;	;formula	C6H8N2O8;	;cas	87-33-2
chebi:98922				LSM-10301		LBGXIXNVJUEMSO-ASHZAFPQSA-N	C32H38N4O5	InChI=1S/C32H38N4O5/c1-19-15-36(20(2)17-37)32(39)30-29(25-13-9-10-14-26(25)35(30)6)24-12-8-7-11-23(24)18-40-27(19)16-34(5)31(38)28-21(3)33-41-22(28)4/h7-14,19-20,27,37H,15-18H2,1-6H3/t19-,20+,27+/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@H](C)CO	558.669		chebi:46867		lincs	LSM-10301;	;formula	C32H38N4O5
chebi:96859				1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		InChI=1S/C24H36N6O5/c1-17-12-30(18(2)15-31)23(32)6-5-11-29-13-20(26-27-29)16-35-22(17)14-28(3)24(33)25-19-7-9-21(34-4)10-8-19/h7-10,13,17-18,22,31H,5-6,11-12,14-16H2,1-4H3,(H,25,33)/t17-,18+,22-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)N=N2)[C@@H](C)CO	488.581	C24H36N6O5	OFOUXQSPHPQRAF-KGVIQGDOSA-N		chebi:24995		lincs	LSM-8238;	;formula	C24H36N6O5
chebi:127960				N-[[(2R,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-(4-morpholinyl)acetamide		InChI=1S/C19H27N3O4/c1-14(24)22-16(11-20-18(25)12-21-7-9-26-10-8-21)19(17(22)13-23)15-5-3-2-4-6-15/h2-6,16-17,19,23H,7-13H2,1H3,(H,20,25)/t16-,17+,19+/m0/s1	C19H27N3O4	PTHHJXYLCZQWJA-YQVWRLOYSA-N	361.436	CC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CNC(=O)CN3CCOCC3		chebi:22475		lincs	LSM-39516;	;formula	C19H27N3O4
chebi:65749				6-desmethyl-N-methylfluvirucin A1		InChI=1S/C23H44N2O5/c1-5-17-11-8-6-7-9-13-18(15(2)22(28)25-14-10-12-17)30-23-21(27)19(24-4)20(26)16(3)29-23/h15-21,23-24,26-27H,5-14H2,1-4H3,(H,25,28)/t15-,16+,17+,18+,19-,20-,21-,23+/m1/s1	C23H44N2O5	XKCKFIWDRHTTCA-LKRNETLMSA-N	[H][C@]1(O[C@@H](C)[C@@H](O)[C@@H](NC)[C@H]1O)O[C@H]1CCCCCC[C@H](CC)CCCNC(=O)[C@@H]1C	428.60590	3-[(3-methylamino-3,6-dideoxy-alpha-L-talopyranosyl)oxy]-2-methyl-10-ethyl-13-tridecanolactam	(3R,4S,11S)-11-ethyl-3-methyl-2-oxoazacyclotetradecan-4-yl 3,6-dideoxy-3-(methylamino)-alpha-L-talopyranoside		chebi:24995		pmid	17636954;	;formula	C23H44N2O5;	;reaxys	11289518
chebi:17756		chebi:18786	chebi:11067	chebi:11034		(S)-mandelate		O[C@H](C([O-])=O)c1ccccc1	151.13938	C8H7O3	(2S)-hydroxy(phenyl)acetate	InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/t7-/m0/s1	IWYDHOAUDWTVEP-ZETCQYMHSA-M	(S)-mandelate		chebi:25147		cas	17199-29-0;	;um-bbd_compid	c0154;	;kegg	C01984;	;gmelin	328160;	;formula	C8H7O3
chebi:69393				2'-hydroxystemofoline		C22H29NO6	[H][C@@]12C[C@]3([H])N4CC[C@@]([H])([C@]5(O\\C([C@@H](C)[C@]35[H])=C3OC(=O)C(C)=C/3OC)O1)[C@]24C[C@@H](O)CC	WXCVDEUJZBRYIT-BYEHHIJUSA-N	403.46880	InChI=1S/C22H29NO6/c1-5-12(24)9-21-14-6-7-23(21)13-8-15(21)28-22(14)16(13)10(2)18(29-22)19-17(26-4)11(3)20(25)27-19/h10,12-16,24H,5-9H2,1-4H3/b19-18-/t10-,12-,13-,14+,15-,16+,21?,22+/m0/s1				pmid	21902195;	;formula	C22H29NO6
chebi:5095				Florilenalin		C[C@@]1(O)C[C@H](O)[C@H]2[C@H]1C[C@H]1[C@@H](CC2=C)OC(=O)C1=C	Florilenalin	264.317	C15H20O4	InChI=1S/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h9-13,16,18H,1-2,4-6H2,3H3/t9-,10-,11+,12-,13-,15-/m1/s1	RBLYUGWIFLXCPD-VZGVWICMSA-N		chebi:37667		cas	54964-49-7;	;kegg	C09453;	;knapsack	C00003286;	;formula	C15H20O4
chebi:122739				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		441.544	C20H31N3O6S	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C	InChI=1S/C20H31N3O6S/c1-13-10-23(30(6,26)27)14(2)12-29-18-8-7-16(21-15(3)24)9-17(18)20(25)22(4)11-19(13)28-5/h7-9,13-14,19H,10-12H2,1-6H3,(H,21,24)/t13-,14+,19-/m1/s1	VZXWWTHKMGUIJI-BIENJYKASA-N		chebi:24995		lincs	LSM-34182;	;formula	C20H31N3O6S
chebi:64758				EDTA disodium salt dihydrate		disodium edetate dihydrate	disodium 2,2',2'',2'''-(ethane-1,2-diyldiammonio)tetraacetate--water (1/2)	InChI=1S/C10H16N2O8.2Na.2H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;2*1H2/q;2*+1;;/p-2	O.O.[Na+].[Na+].[O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O	disodium (ethylenedinitrilo)tetraacetate dihydrate	372.23690	OVBJJZOQPCKUOR-UHFFFAOYSA-L	Endrate	ethylenediaminetetraacetic acid disodium salt dihydrate	edetate disodium	C10H18N2Na2O10	Na2H2EDTA.2H2O	EDTA disodium dihydrate	disodium EDTA dihydrate				cas	6381-92-6;	;kegg	D01802;	;pmid	4211915	17283668;	;formula	C10H18N2Na2O10;	;reaxys	3900609
chebi:67396				chermesinone A		290.35420	CC[C@H](C)C(=O)C[C@H]1C2=COC(C)=CC2=CC(=O)[C@]1(C)O	ITPVWOANIWCVEO-RMLVOYDJSA-N	InChI=1S/C17H22O4/c1-5-10(2)15(18)8-14-13-9-21-11(3)6-12(13)7-16(19)17(14,4)20/h6-7,9-10,14,20H,5,8H2,1-4H3/t10-,14-,17+/m0/s1	C17H22O4	(7R,8S)-7-hydroxy-3,7-dimethyl-8-[(3S)-3-methyl-2-oxopentyl]-7,8-dihydro-6H-isochromen-6-one		chebi:51689	chebi:26878		pmid	21510637;	;formula	C17H22O4;	;reaxys	21548618
chebi:3423				carmustine		carmustine	DLGOEMSEDOSKAD-UHFFFAOYSA-N	C5H9Cl2N3O2	Gliadel	ClCCNC(=O)N(CCCl)N=O	BCNU	1,3-bis(2-chloroethyl)-1-nitrosourea	214.05000	Bicnu (TN)	carmustinum	N,N'-Bis(2-chloroethyl)-N-nitrosourea	Carmustine	carmustina	InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)	Bischloroethyl nitrosourea				cas	154-93-8;	;wikipedia	Carmustine;	;kegg	D00254;	;formula	C5H9Cl2N3O2;	;drugbank	DB00262
chebi:27787		chebi:10486	chebi:23312		15-cis-phytoene		cis-phytoene	YVLPJIGOMTXXLP-BHLJUDRVSA-N	15-cis-phytoene	C40H64	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C/C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	544.93616	15-cis-7,8,11,12,7',8',11',12'-octahydro-psi,psi-carotene	InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+	(6E,10E,14E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene		chebi:26119		wikipedia	Phytoene;	;kegg	C05421;	;formula	C40H64;	;lipid_maps_instance	LMPR01070255;	;beilstein	1717506;	;knapsack	C00000905
chebi:83088				(R)-lipoate		[O-]C(=O)CCCC[C@@H]1CCSS1	(R)-lipoate	205.31800	AGBQKNBQESQNJD-SSDOTTSWSA-M	InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1/t7-/m1/s1	C8H13O2S2	5-[(3R)-1,2-dithiolan-3-yl]pentanoate		chebi:30313		metacyc	LIPOIC-ACID;	;formula	C8H13O2S2
chebi:120498				N-(3,5-dimethoxyphenyl)-2-(2,2-dimethyl-5-oxo-4-phenyl-1-imidazolyl)acetamide		CC1(N=C(C(=O)N1CC(=O)NC2=CC(=CC(=C2)OC)OC)C3=CC=CC=C3)C	RDXMAGZBMFXGQE-UHFFFAOYSA-N	C21H23N3O4	381.426	InChI=1S/C21H23N3O4/c1-21(2)23-19(14-8-6-5-7-9-14)20(26)24(21)13-18(25)22-15-10-16(27-3)12-17(11-15)28-4/h5-12H,13H2,1-4H3,(H,22,25)				lincs	LSM-31941;	;formula	C21H23N3O4
chebi:2981				baicalin		5,6,7-trihydroxyflavone 7-O-beta-D-glucuronide	5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid	Baicalein 7-O-glucuronide	Baicalin	IKIIZLYTISPENI-ZFORQUDYSA-N	5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid	InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1	7-D-glucuronic acid-5,6-dihydroxyflavone	446.36100	O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1	C21H18O11		chebi:24302		wikipedia	Baicalin;	;kegg	C10025;	;formula	C21H18O11;	;lipid_maps_instance	LMPK12111081;	;beilstein	70480;	;patent	WO2012119458	CN102584918;	;metacyc	CPD-12725;	;knapsack	C00001024;	;reaxys	70480;	;cas	21967-41-9;	;hmdb	HMDB41832;	;pmid	21087019	18650094	22467027	23354080	23523628	10724177	23302221
chebi:8836				Rhoeadine		CO[C@H]1O[C@H]2[C@H](N(C)CCc3cc4OCOc4cc23)c2ccc3OCOc3c12	383.395	Rhoeadine	InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1	XRBIHOLQAKITPP-SBHAEUEKSA-N	C21H21NO6				cas	2718-25-4;	;kegg	C09619;	;knapsack	C00001911;	;formula	C21H21NO6
chebi:4721				Dubamine		InChI=1S/C16H11NO2/c1-2-4-13-11(3-1)5-7-14(17-13)12-6-8-15-16(9-12)19-10-18-15/h1-9H,10H2	C16H11NO2	VQHLFUQPZRTKIV-UHFFFAOYSA-N	C1Oc2ccc(cc2O1)-c1ccc2ccccc2n1	Dubamine	249.265				cas	6808-65-7;	;kegg	C10661;	;knapsack	C00002152;	;formula	C16H11NO2
chebi:19051				1-hydroxy-4-oxahomoadamantan-5-one		InChI=1S/C10H14O3/c11-9-7-1-6-2-8(13-9)5-10(12,3-6)4-7/h6-8,12H,1-5H2	C10H14O3	1-hydroxy-4-oxatricyclo[4.3.1.1(3,8)]undecan-5-one	OC12CC3CC(C1)OC(=O)C(C3)C2	182.21636	IYOCRSOAYQUGEF-UHFFFAOYSA-N		chebi:50239		beilstein	11287210;	;um-bbd_compid	c0606;	;formula	C10H14O3
chebi:64611				ether lipid		ether lipids	ether glycerolipid	ether glycerolipids		chebi:52575		wikipedia	Ether_lipid;	;pmid	21309516	22148427	22348073	22506086	22609598	22366205	22306069	22114698;	;formula	
chebi:112632				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OCC(C)C)N=N2)[C@H](C)CO	C21H37N5O5	UOJDQXZVAPFQKD-YQVWRLOYSA-N	439.550	InChI=1S/C21H37N5O5/c1-15(2)13-31-21(29)24(5)11-19-16(3)9-26(17(4)12-27)20(28)7-6-8-25-10-18(14-30-19)22-23-25/h10,15-17,19,27H,6-9,11-14H2,1-5H3/t16-,17+,19+/m0/s1		chebi:24995		lincs	LSM-24042;	;formula	C21H37N5O5
chebi:48209				aflatoxin B2		C17H14O6	(6aR,9aS)-4-methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione	aflatoxin-B(2)	Aflatoxin B2	[H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12	2,3,6aalpha,8,9,9aalpha-hexahydro-4-methoxycyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione	314.28950	Dihydroaflatoxine B1	(6aR-cis)-2,3,6a,8,9,9a-hexahydro-4-methoxycyclopenta[c]furo[3',2';4,5]furo[2,3-h][1]benzopyran-1,11-dione	2,3,6aalpha,8,9,9aalpha-hexahydro-4-methoxycyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione	WWSYXEZEXMQWHT-WNWIJWBNSA-N	InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1	Dihydroaflatoxin B1	AFB2	aflatoxin B2				beilstein	1355115;	;kegg	C16753;	;formula	C17H14O6;	;cas	7220-81-7;	;pmid	22548609	21741104	22579994	23212744	187331	22613571	9835571	22323053	22568229	22544639	830405	22963655	22402176;	;knapsack	C00023617;	;reaxys	1355115
chebi:130887				1-[(2R,3R)-1-[cyclopropyl(oxo)methyl]-2-(hydroxymethyl)-3-[4-(3-methylphenyl)phenyl]-1,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyethanone		434.528	C26H30N2O4	RSWMBKZIDGCISK-LADGPHEKSA-N	CC1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@@H](N(C34CN(C4)C(=O)COC)C(=O)C5CC5)CO	InChI=1S/C26H30N2O4/c1-17-4-3-5-21(12-17)18-6-8-19(9-7-18)24-22(13-29)28(25(31)20-10-11-20)26(24)15-27(16-26)23(30)14-32-2/h3-9,12,20,22,24,29H,10-11,13-16H2,1-2H3/t22-,24+/m0/s1				lincs	LSM-42436;	;formula	C26H30N2O4
chebi:2983				Bakankoside		CYRRHDGXDUVPMO-ZASXJUAOSA-N	Bakankoside	C16H23NO8	357.356	OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCNC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C16H23NO8/c1-2-7-8-3-4-17-14(22)9(8)6-23-15(7)25-16-13(21)12(20)11(19)10(5-18)24-16/h2,6-8,10-13,15-16,18-21H,1,3-5H2,(H,17,22)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1				cas	1398-17-0;	;kegg	C09914;	;knapsack	C00001963;	;formula	C16H23NO8
chebi:96388				2-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		QHDFXKNEEFSYRF-YDIMBITNSA-N	563.664	C26H30FN3O6S2	InChI=1S/C26H30FN3O6S2/c1-18-15-30(19(2)17-31)38(34,35)26-9-8-21(20-10-12-28-13-11-20)14-23(26)36-24(18)16-29(3)37(32,33)25-7-5-4-6-22(25)27/h4-14,18-19,24,31H,15-17H2,1-3H3/t18-,19+,24-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@@H](C)CO				lincs	LSM-7767;	;formula	C26H30FN3O6S2
chebi:34417				4-Hydroxy-2,2',4',6'-tetrachlorobiphenyl		QNOGRXAVIRHWCY-UHFFFAOYSA-N	InChI=1S/C12H6Cl4O/c13-6-3-10(15)12(11(16)4-6)8-2-1-7(17)5-9(8)14/h1-5,17H	4-Hydroxy-2,2',4',6'-tetrachlorobiphenyl	2,2',4',6'-Tetrachloro-4-biphenylol	Oc1ccc(c(Cl)c1)-c1c(Cl)cc(Cl)cc1Cl	C12H6Cl4O	307.988		chebi:27096		cas	150304-08-8;	;kegg	C14376;	;formula	C12H6Cl4O
chebi:88664				6'-Hydroxyangolensin		C16H16O5	CC(C1=CC=C(OC)C=C1)C(=O)C2=C(O)C=C(O)C=C2O	2-(4-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one	UDALNYNLNYDPMV-UHFFFAOYSA-N	InChI=1S/C16H16O5/c1-9(10-3-5-12(21-2)6-4-10)16(20)15-13(18)7-11(17)8-14(15)19/h3-9,17-19H,1-2H3	288.296				hmdb	HMDB41696;	;pmid	15506819	20428313;	;formula	C16H16O5
chebi:59930				N-formylmaleamic acid		InChI=1S/C5H5NO4/c7-3-6-4(8)1-2-5(9)10/h1-3H,(H,9,10)(H,6,7,8)/b2-1-	C5H5NO4	OC(=O)\\C=C/C(=O)NC=O	HSKSAKBZUITULZ-UPHRSURJSA-N	(2Z)-4-formamido-4-oxobut-2-enoic acid	143.09750	(Z)-4-formamido-4-oxobut-2-enoic acid		chebi:79020		beilstein	2205367;	;kegg	C18232;	;formula	C5H5NO4
chebi:87197				dichlorophenyl dicarboximide fungicide		dichlorophenyl dicarboximide fungicides		chebi:23697	chebi:87195		
chebi:49003		chebi:41926	chebi:1924		4-phospho-D-erythronic acid		C4H9O8P	216.08322	4-Phospho-D-erythronate	(2R,3R)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid	4-PHOSPHO-D-ERYTHRONATE	O[C@H](COP(O)(O)=O)[C@@H](O)C(O)=O	4-Phosphoerythronate	4-O-phosphono-D-erythronic acid	ZCZXOHUILRHRQJ-PWNYCUMCSA-N	InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1		chebi:49055		beilstein	1878433;	;drugbank	DB03108;	;pdbechem	DEZ;	;kegg	C03393;	;formula	216.08322	C4H9O8P
chebi:52046				7-methyl-3-oxooct-6-enoic acid		C9H14O3	InChI=1S/C9H14O3/c1-7(2)4-3-5-8(10)6-9(11)12/h4H,3,5-6H2,1-2H3,(H,11,12)	170.20570	7-methyl-3-oxooct-6-enoic acid	7-Methyl-3-oxo-oct-6-ensaeure	7-Methyl-3-oxooct-6-ensaeure	LWAVSMHUXDEREV-UHFFFAOYSA-N	7-methyl-3-oxo-6-octenoic acid	CC(C)=CCCC(=O)CC(O)=O		chebi:25413	chebi:35819	chebi:59554	chebi:59644	chebi:47881		beilstein	1768618;	;reaxys	1768618;	;formula	C9H14O3
chebi:6786				mesuaxanthone B		Oc1ccc2c(oc3cccc(O)c3c2=O)c1O	C13H8O5	QVQLOWQNIFSVLU-UHFFFAOYSA-N	244.19960	1,5,6-Trihydroxyxanthone	InChI=1S/C13H8O5/c14-7-2-1-3-9-10(7)11(16)6-4-5-8(15)12(17)13(6)18-9/h1-5,14-15,17H	1,5,6-trihydroxy-9H-xanthen-9-one		chebi:51149		kegg	C10082;	;formula	C13H8O5;	;cas	5042-03-5;	;pmid	9842731;	;knapsack	C00002965;	;reaxys	230265
chebi:98264				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(pyridine-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2C(=O)C3=CC=NC=C3)O	377.436	InChI=1S/C19H27N3O5/c1-21(2)18(24)9-15-3-4-16-17(27-15)12-26-11-14(23)10-22(16)19(25)13-5-7-20-8-6-13/h5-8,14-17,23H,3-4,9-12H2,1-2H3/t14-,15-,16+,17-/m1/s1	C19H27N3O5	JDHZCDHPHAWVKT-WCXIOVBPSA-N		chebi:26420	chebi:33859		lincs	LSM-9643;	;formula	C19H27N3O5
chebi:71515				cyanidin 3-O-beta-D-galactoside betaine		448.37690	C21H20O11	InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/t16-,17+,18+,19-,21-/m1/s1	OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O	RKWHWFONKJEUEF-WVXKDWSHSA-N	2-(3,4-dihydroxyphenyl)-3-(beta-D-galactopyranosyloxy)-7-hydroxychromenium-5-olate				pmid	8717136;	;formula	C21H20O11;	;metacyc	CPD-14998
chebi:114120				LSM-25552		CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)S(=O)(=O)C3=CC=CC=C3F)C)[C@H](C)CO	HDXAYIIPFHKWCX-FVJLSDCUSA-N	C24H30FN3O5S	491.578	InChI=1S/C24H30FN3O5S/c1-5-8-18-11-19-23(26-12-18)33-21(16(2)13-28(24(19)30)17(3)15-29)14-27(4)34(31,32)22-10-7-6-9-20(22)25/h5-12,16-17,21,29H,13-15H2,1-4H3/t16-,17+,21-/m0/s1		chebi:35358		lincs	LSM-25552;	;formula	C24H30FN3O5S
chebi:6702				Mazindol		SANOREX (TN)	C16H13ClN2O	Mazindol				cas	22232-71-9;	;kegg	D00367;	;formula	C16H13ClN2O
chebi:64558				methionine zwitterion		methionine	2-ammonio-4-(methylsulfanyl)butanoate	InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)	C5H11NO2S	FFEARJCKVFRZRR-UHFFFAOYSA-N	149.21100	CSCCC([NH3+])C([O-])=O	2-azaniumyl-4-(methylsulfanyl)butanoate				formula	C5H11NO2S
chebi:129658				N-[[(2R,3S,4S)-1-(cyclopropylmethyl)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-3-fluoro-N-methylbenzamide		382.472	C23H27FN2O2	CN(C[C@H]1[C@@H]([C@H](N1CC2CC2)CO)C3=CC=CC=C3)C(=O)C4=CC(=CC=C4)F	InChI=1S/C23H27FN2O2/c1-25(23(28)18-8-5-9-19(24)12-18)14-20-22(17-6-3-2-4-7-17)21(15-27)26(20)13-16-10-11-16/h2-9,12,16,20-22,27H,10-11,13-15H2,1H3/t20-,21+,22-/m0/s1	QGIFPCGEAOQIGK-BDTNDASRSA-N				lincs	LSM-41209;	;formula	C23H27FN2O2
chebi:81489				6-Hydroxyangelicin		202.16290	Heratomol	ZKCVFMVZXPEHMD-UHFFFAOYSA-N	C11H6O4	InChI=1S/C11H6O4/c12-8-5-6-1-2-9(13)15-10(6)7-3-4-14-11(7)8/h1-5,12H	Oc1cc2ccc(=O)oc2c2ccoc12				kegg	C18085;	;formula	C11H6O4
chebi:124143				1-[(2R,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(4-methoxyphenyl)urea		C22H28FN3O6S	COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3F	PKTGHWVQYHZFBO-IHPCNDPISA-N	481.540	InChI=1S/C22H28FN3O6S/c1-31-16-8-6-15(7-9-16)25-22(28)26-19-11-10-17(32-20(19)14-27)12-13-24-33(29,30)21-5-3-2-4-18(21)23/h2-9,17,19-20,24,27H,10-14H2,1H3,(H2,25,26,28)/t17-,19-,20-/m0/s1				lincs	LSM-35585;	;formula	C22H28FN3O6S
chebi:126159				1-[(1R,2aS,8bS)-2-[cyclopropyl(oxo)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoro-1-propanone		368.351	C1CC1C(=O)N2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@@H]2CO)C(=O)CC(F)(F)F	FZJHIVUYMAQMIZ-YCPHGPKFSA-N	InChI=1S/C18H19F3N2O3/c19-18(20,21)7-15(25)22-8-13-16(11-3-1-2-4-12(11)22)14(9-24)23(13)17(26)10-5-6-10/h1-4,10,13-14,16,24H,5-9H2/t13-,14+,16+/m1/s1	C18H19F3N2O3				lincs	LSM-37726;	;formula	C18H19F3N2O3
chebi:95651				2-cyclopropyl-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		DPWYORMJDFEMPA-UNVFRBQDSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)CC4CC4)[C@H](C)CO	InChI=1S/C29H35N3O5/c1-19-16-32(20(2)18-33)29(35)25-13-23(8-5-21-9-11-24(36-4)12-10-21)15-30-28(25)37-26(19)17-31(3)27(34)14-22-6-7-22/h9-13,15,19-20,22,26,33H,6-7,14,16-18H2,1-4H3/t19-,20+,26-/m0/s1	505.606	C29H35N3O5		chebi:51683		lincs	LSM-7030;	;formula	C29H35N3O5
chebi:15378		chebi:5584	chebi:13357	chebi:10744		hydron		1.00794	H+	GPRLSGONYQIRFK-UHFFFAOYSA-N	[H+]	InChI=1S/p+1	H(+)	hydrogen(1+)	Hydron	H	hydron		chebi:33251		kegg	C00080;	;formula	H
chebi:104165				2-[2-[[5-[1-(dimethylamino)propyl]-4-[2-(4-morpholinyl)ethyl]-1,2,4-triazol-3-yl]thio]ethylamino]ethanol		InChI=1S/C17H34N6O2S/c1-4-15(21(2)3)16-19-20-17(26-14-6-18-5-11-24)23(16)8-7-22-9-12-25-13-10-22/h15,18,24H,4-14H2,1-3H3	386.558	UGVAQPSDWKEPHE-UHFFFAOYSA-N	CCC(C1=NN=C(N1CCN2CCOCC2)SCCNCCO)N(C)C	C17H34N6O2S		chebi:35683		lincs	LSM-15529;	;formula	C17H34N6O2S
chebi:98323				1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		DHPIXDXHWYRYQT-ISTJGCCRSA-N	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C	C33H43N5O4	573.727	InChI=1S/C33H43N5O4/c1-6-16-35-33(40)36-27-14-15-30-28(18-27)32(39)37(4)21-31(41-5)23(2)19-38(24(3)22-42-30)20-25-10-12-26(13-11-25)29-9-7-8-17-34-29/h7-15,17-18,23-24,31H,6,16,19-22H2,1-5H3,(H2,35,36,40)/t23-,24-,31+/m0/s1		chebi:24995		lincs	LSM-9702;	;formula	C33H43N5O4
chebi:122305				N-[2-[(2R,5R,6S)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyridin-4-ylacetamide		TUNGNDZZYYVKEI-BHIYHBOVSA-N	InChI=1S/C21H26ClN3O5S/c22-17-3-1-2-4-20(17)31(28,29)25-18-6-5-16(30-19(18)14-26)9-12-24-21(27)13-15-7-10-23-11-8-15/h1-4,7-8,10-11,16,18-19,25-26H,5-6,9,12-14H2,(H,24,27)/t16-,18-,19-/m1/s1	C21H26ClN3O5S	467.968	C1C[C@H]([C@H](O[C@H]1CCNC(=O)CC2=CC=NC=C2)CO)NS(=O)(=O)C3=CC=CC=C3Cl				lincs	LSM-33748;	;formula	C21H26ClN3O5S
chebi:95063				LSM-6313		MJQUEDHRCUIRLF-KNUVDIFVSA-N	C47H68O17	CCCC=CC=CC(=O)O[C@H]1C(=CC(=O)OC)C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4CC(=CC(=O)OC)C[C@@H](O4)C=CC([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O	905.034	InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1				lincs	LSM-6313;	;formula	C47H68O17
chebi:123495				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxanyl]-2-pyrazinecarboxamide		CC1=CC=C(C=C1)S(=O)(=O)NCC[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=NC=CN=C3	DDPFGBWVBZCTOM-SUMDDJOVSA-N	434.511	C20H26N4O5S	InChI=1S/C20H26N4O5S/c1-14-2-5-16(6-3-14)30(27,28)23-9-8-15-4-7-17(19(13-25)29-15)24-20(26)18-12-21-10-11-22-18/h2-3,5-6,10-12,15,17,19,23,25H,4,7-9,13H2,1H3,(H,24,26)/t15-,17-,19+/m1/s1				lincs	LSM-34937;	;formula	C20H26N4O5S
chebi:116347				4-amino-N'-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide		InChI=1S/C19H19BrN6O3/c1-11-4-3-5-12(6-11)10-28-17-14(20)7-13(8-15(17)27-2)9-23-24-18(21)16-19(22)26-29-25-16/h3-9H,10H2,1-2H3,(H2,21,24)(H2,22,26)	C19H19BrN6O3	459.297	CC1=CC(=CC=C1)COC2=C(C=C(C=C2Br)C=NN=C(C3=NON=C3N)N)OC	SERMSLBHAPXAPJ-UHFFFAOYSA-N		chebi:51683		lincs	LSM-27801;	;formula	C19H19BrN6O3
chebi:106980				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C26H45N3O6S	527.719	InChI=1S/C26H45N3O6S/c1-7-13-28(5)17-25-19(2)16-29(20(3)18-30)26(31)23-15-22(27-36(6,32)33)11-12-24(23)35-21(4)10-8-9-14-34-25/h11-12,15,19-21,25,27,30H,7-10,13-14,16-18H2,1-6H3/t19-,20-,21+,25-/m0/s1	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	ZOEMVRGQCOXOOR-HULNYRCFSA-N		chebi:24995		lincs	LSM-18334;	;formula	C26H45N3O6S
chebi:79854				6-(Dibromomethylene)-17beta-hydroxyandrost-4-en-3-one		XDDMZNADWGQPRQ-CERPAYOZSA-N	6-(Dibromomethylene)testosterone	C20H26Br2O2	C[C@]12CC[C@H]3[C@@H](CC(=C(Br)Br)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O	458.22700	InChI=1S/C20H26Br2O2/c1-19-7-5-11(23)9-16(19)13(18(21)22)10-12-14-3-4-17(24)20(14,2)8-6-15(12)19/h9,12,14-15,17,24H,3-8,10H2,1-2H3/t12-,14-,15-,17-,19+,20-/m0/s1				kegg	C15352;	;formula	C20H26Br2O2
chebi:100290				N-[(1S,3R,4aR,9aS)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C26H29ClN2O5	LDGCPXKMKGRZSF-BCHMZHATSA-N	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	484.973	InChI=1S/C26H29ClN2O5/c27-17-5-3-16(4-6-17)13-28-24(31)12-19-11-21-20-10-18(29-25(32)9-15-1-2-15)7-8-22(20)34-26(21)23(14-30)33-19/h3-8,10,15,19,21,23,26,30H,1-2,9,11-14H2,(H,28,31)(H,29,32)/t19-,21-,23+,26+/m1/s1				lincs	LSM-11665;	;formula	C26H29ClN2O5
chebi:28950		chebi:25542		N-methyl-N-picrylnitramine		2,4,6-(trinitrophenyl)methylnitroamine	N-methyl-N,2,4,6-tetranitrobenzenamine	2,4,6-trinitrophenyl-N-methylnitramine	C7H5N5O8	N-picryl-N-methylnitramine	CN(c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O	nitramine	N-methyl-N-nitro-2,4,6-trinitroaniline	InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3	2,4,6-tetryl	N-methyl-N-picrylnitramine	287.14330	N-methyl-N,2,4,6-tetranitroaniline	(trinitrophenyl)methylnitramine	2,4,6-trinitrophenylmethylnitramine	AGUIVNYEYSCPNI-UHFFFAOYSA-N				wikipedia	Tetryl;	;cas	479-45-8;	;reaxys	964788;	;formula	C7H5N5O8
chebi:47441				6-chloro-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}naphthalene-2-sulfonamide		C21H24ClN3O5S	ICLOZQFWTRAYPX-LIRRHRJNSA-N	InChI=1S/C21H24ClN3O5S/c1-14(20(26)24-8-10-30-11-9-24)25-7-6-19(21(25)27)23-31(28,29)18-5-3-15-12-17(22)4-2-16(15)13-18/h2-5,12-14,19,23H,6-11H2,1H3/t14-,19-/m0/s1	6-chloro-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulfonamide	[H]N([C@]1([H])C(=O)N(C([H])([H])C1([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])C([H])([H])[H])S(=O)(=O)c1c([H])c([H])c2c([H])c(Cl)c([H])c([H])c2c1[H]	465.95118	6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-OXO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE		chebi:35358	chebi:74223		pdbechem	GSK;	;formula	C21H24ClN3O5S
chebi:89603				PC(18:1(9Z)/18:4(6Z,9Z,12Z,15Z))		Phosphatidylcholine(18:1w9/18:4w3)	PC(18:1/18:4)	InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-23,27,29,42H,6-8,10,12-14,16,18-19,24-26,28,30-41H2,1-5H3/b11-9-,17-15-,22-20-,23-21-,29-27-/t42-/m1/s1	Phosphatidylcholine(36:5)	PC(18:1n9/18:4n3)	1-Oleoyl-2-stearidonoyl-sn-glycero-3-phosphocholine	PC(36:5)	GPCho(36:5)	trimethyl(2-{[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)azanium	GPCho(18:1w9/18:4w3)	Lecithin	PC aa C36:5	780.067	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(18:1/18:4)	Phosphatidylcholine(18:1/18:4)	C44H78NO8P	GPCho(18:1n9/18:4n3)	VTBLOCMXAXXMCO-ITFWVWPTSA-N	PC(18:1w9/18:4w3)	Phosphatidylcholine(18:1n9/18:4n3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08108;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H78NO8P
chebi:99360				N-[(2S,3S)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-2-fluoro-N-methylbenzamide		InChI=1S/C23H31FN2O5S/c1-17(14-26(18(2)16-27)32(29,30)19-10-6-5-7-11-19)22(31-4)15-25(3)23(28)20-12-8-9-13-21(20)24/h5-13,17-18,22,27H,14-16H2,1-4H3/t17-,18-,22+/m0/s1	CZAUCXDPQANXEN-NPPFBWRTSA-N	466.568	C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@@H](CN(C)C(=O)C2=CC=CC=C2F)OC	C23H31FN2O5S		chebi:35358		lincs	LSM-10739;	;formula	C23H31FN2O5S
chebi:37210				cis,cis-dodeca-3,6-dienoic acid		QHRHXXRXWDTFLI-HZJYTTRNSA-N	(3Z,6Z)-dodeca-3,6-dienoic acid	InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7,9-10H,2-5,8,11H2,1H3,(H,13,14)/b7-6-,10-9-	196.28600	CCCCC\\C=C/C\\C=C/CC(O)=O	C12H20O2		chebi:37211		beilstein	1862617;	;formula	C12H20O2
chebi:79781				2-Amino-6-(benzylthio)purine		InChI=1S/C12H11N5S/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)	257.31400	JQMGATKUPCKDEG-UHFFFAOYSA-N	6-Benzylthioguanine	Benzythioguanine	Nc1nc(SCc2ccccc2)c2nc[nH]c2n1	C12H11N5S		chebi:35666		cas	1874-58-4;	;kegg	C15279;	;formula	C12H11N5S
chebi:31919				Norgalanthamine		AIXQQSTVOSFSMO-RBOXIYTFSA-N	273.328	InChI=1S/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/t11-,13-,16-/m0/s1	C16H19NO3	N-Demethylgalanthamine	COc1ccc2CNCC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24	Norgalanthamine				kegg	C12173;	;knapsack	C00027607	C00024414;	;formula	C16H19NO3
chebi:101347				2-[(3R,6aS,8S,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		InChI=1S/C20H28N2O4/c23-16-10-21-18-6-5-17(26-19(18)12-25-11-16)9-20(24)22-15-7-13-3-1-2-4-14(13)8-15/h1-4,15-19,21,23H,5-12H2,(H,22,24)/t16-,17+,18+,19-/m1/s1	VINMFOKKSKWMTO-YDZRNGNQSA-N	360.448	C20H28N2O4	C1C[C@H]2[C@@H](COC[C@@H](CN2)O)O[C@@H]1CC(=O)NC3CC4=CC=CC=C4C3				lincs	LSM-12712;	;formula	C20H28N2O4
chebi:120054				3,4-dimethyl-N-(8-quinolinyl)benzamide		276.333	C18H16N2O	CC1=C(C=C(C=C1)C(=O)NC2=CC=CC3=C2N=CC=C3)C	InChI=1S/C18H16N2O/c1-12-8-9-15(11-13(12)2)18(21)20-16-7-3-5-14-6-4-10-19-17(14)16/h3-11H,1-2H3,(H,20,21)	ISAYRDBWTLRBCC-UHFFFAOYSA-N				lincs	LSM-31497;	;formula	C18H16N2O
chebi:75202				tetrazolium blue(2+)		IPHKOIQHBLKHPT-UHFFFAOYSA-N	C40H32N8O2	3,3'-(3,3'-dimethoxybiphenyl-4,4'-diyl)bis(2,5-diphenyl-2H-tetrazol-3-ium)	InChI=1S/C40H32N8O2/c1-49-37-27-31(23-25-35(37)47-43-39(29-15-7-3-8-16-29)41-45(47)33-19-11-5-12-20-33)32-24-26-36(38(28-32)50-2)48-44-40(30-17-9-4-10-18-30)42-46(48)34-21-13-6-14-22-34/h3-28H,1-2H3/q+2	COc1cc(ccc1-[n+]1nc(nn1-c1ccccc1)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1	656.73450				formula	C40H32N8O2
chebi:3223				buspirone		8-(4-(4-(2-Pyrimidinyl)-1-piperizinyl)butyl)-8-azaspiro(4,5)decane-7,9-dione	C21H31N5O2	8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione	InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2	QWCRAEMEVRGPNT-UHFFFAOYSA-N	C=1N=C(N=CC1)N2CCN(CC2)CCCCN3C(CC4(CC3=O)CCCC4)=O	buspirone	buspirona	Buspirone	buspironum	385.504				wikipedia	Buspirone;	;cas	36505-84-7;	;lincs	LSM-4105;	;kegg	C06861	D07593;	;hmdb	HMDB14633;	;formula	C21H31N5O2;	;patent	DE2057845	US3717634;	;beilstein	964904;	;drugbank	DB00490;	;pmid	8638511	26746121	20825390	15876901;	;reaxys	964904
chebi:109438				1-(2-furanyl)-2-[(1-methyl-5-tetrazolyl)thio]ethanone		InChI=1S/C8H8N4O2S/c1-12-8(9-10-11-12)15-5-6(13)7-3-2-4-14-7/h2-4H,5H2,1H3	KHUHQNPKJAKBBJ-UHFFFAOYSA-N	C8H8N4O2S	CN1C(=NN=N1)SCC(=O)C2=CC=CO2	224.241		chebi:35683		lincs	LSM-20836;	;formula	C8H8N4O2S
chebi:108044				6-bromo-2-(4-methylphenyl)-N-[(1-methyl-4-pyrazolyl)methyl]-4-quinolinecarboxamide		435.317	CC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Br)C(=C2)C(=O)NCC4=CN(N=C4)C	C22H19BrN4O	InChI=1S/C22H19BrN4O/c1-14-3-5-16(6-4-14)21-10-19(18-9-17(23)7-8-20(18)26-21)22(28)24-11-15-12-25-27(2)13-15/h3-10,12-13H,11H2,1-2H3,(H,24,28)	BPQBRZJBEFZFPE-UHFFFAOYSA-N				lincs	LSM-19421;	;formula	C22H19BrN4O
chebi:109196				4-[bis(phenylmethyl)amino]-2-(dimethylamino)-3-pyridinecarbonitrile		FSZZPPMHTJCPBD-UHFFFAOYSA-N	CN(C)C1=NC=CC(=C1C#N)N(CC2=CC=CC=C2)CC3=CC=CC=C3	342.438	InChI=1S/C22H22N4/c1-25(2)22-20(15-23)21(13-14-24-22)26(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-14H,16-17H2,1-2H3	C22H22N4				lincs	LSM-20593;	;formula	C22H22N4
chebi:31850		chebi:66390	chebi:70183		militarinone A		459.57510	CC[C@@H](C)C[C@@H](C)\\C=C(C)\\C=C\\C=C\\C(=O)c1c(O)c(cn(O)c1=O)[C@@]1(O)CC[C@H](O)CC1	InChI=1S/C26H37NO6/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-22(29)23-24(30)21(16-27(33)25(23)31)26(32)12-10-20(28)11-13-26/h6-9,15-17,19-20,28,30,32-33H,5,10-14H2,1-4H3/b8-6+,9-7+,18-15+/t17-,19-,20-,26+/m1/s1	5-(cis-1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2(1H)-one	C26H37NO6	Militarinone A	TURMFSNDIZERMD-FOBKFMRFSA-N		chebi:35681	chebi:76224	chebi:51689	chebi:26878		kegg	C12333;	;pmid	18293087	12662096	15556627	21158423	11796049;	;formula	459.57510	C26H37NO6;	;reaxys	9098094
chebi:28703		chebi:4588	chebi:23770		dihydrostreptomycin 3'alpha-phosphate		InChI=1S/C21H42N7O14P/c1-5-6(4-38-43(35,36)37)16(41-18-10(26-2)14(33)11(30)7(3-29)40-18)19(39-5)42-17-9(28-21(24)25)12(31)8(27-20(22)23)13(32)15(17)34/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16+,17+,18-,19-/m0/s1	CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](COP(O)(O)=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N	(1R,2S,3R,4R,5S,6R)-2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-[(phosphonooxy)methyl]-alpha-L-lyxofuranoside	CYLJNXXMQIXPAD-PQMJGINDSA-N	647.57072	C21H42N7O15P	Dihydrostreptomycin 3'alpha-phosphate				kegg	C04382;	;formula	C21H42N7O15P
chebi:53373				gamma-poly(glutamic acid) macromolecule		H2O.(C5H7NO3)n	gamma-poly(glutamic acid)	polyglutamicacid	poly(glutamicacid)	PLG	polyglutamic acid	poly(glutamic acid)				formula	H2O.(C5H7NO3)n
chebi:42173		chebi:36689	chebi:42167		3H-imidazo[2,1-i]purine		159.14830	c1cn2cnc3[nH]cnc3c2n1	OGVOXGPIHFKUGM-UHFFFAOYSA-N	3H-imidazo[2,1-i]purine	InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)	C7H5N5		chebi:36690		beilstein	1107778;	;formula	159.14830	C7H5N5
chebi:130912				[(1R,2aS,8bS)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(4-oxanyl)methanone		InChI=1S/C18H24N2O3/c1-19-10-15-17(13-4-2-3-5-14(13)19)16(11-21)20(15)18(22)12-6-8-23-9-7-12/h2-5,12,15-17,21H,6-11H2,1H3/t15-,16+,17+/m1/s1	CN1C[C@@H]2[C@@H]([C@@H](N2C(=O)C3CCOCC3)CO)C4=CC=CC=C41	C18H24N2O3	316.395	QKACYWAOJYTRPY-IKGGRYGDSA-N				lincs	LSM-42460;	;formula	C18H24N2O3
chebi:81726				Bromofenofos		581.77100	InChI=1S/C12H7Br4O5P/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)21-22(18,19)20/h1-4,17H,(H2,18,19,20)	Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1OP(O)(O)=O	C12H7Br4O5P	MMYHZEDBTMXYAF-UHFFFAOYSA-N				cas	21466-07-9;	;kegg	C18392;	;formula	C12H7Br4O5P
chebi:72946				3''-deamino-3''-hydroxykanamycin X(2+)		3''-deamino-3''-hydroxykanamycin X	LSQKHXZMWRRDRU-GUKOCFKPSA-P	488.48400	[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	(1R,3S,4R,6S)-4,6-bis(alpha-D-glucopyranosyloxy)-5-hydroxycyclohexane-1,3-diaminium	C18H36N2O13	InChI=1S/C18H34N2O13/c19-4-1-5(20)16(33-18-13(28)11(26)9(24)7(3-22)31-18)14(29)15(4)32-17-12(27)10(25)8(23)6(2-21)30-17/h4-18,21-29H,1-3,19-20H2/p+2/t4-,5+,6-,7-,8-,9-,10+,11+,12-,13-,14-,15+,16-,17-,18-/m1/s1				pmid	22374809;	;formula	C18H36N2O13
chebi:121207				LSM-32650		CCOC1=C(C=C(C=C1)C2C(C(=O)C(=O)N2C3=NOC(=C3)C)C(=O)C4=CC(=C(C=C4)OC)OC)OC	XNEHFHPZKKPOPZ-UHFFFAOYSA-N	494.494	InChI=1S/C26H26N2O8/c1-6-35-18-10-7-15(12-20(18)34-5)23-22(24(29)16-8-9-17(32-3)19(13-16)33-4)25(30)26(31)28(23)21-11-14(2)36-27-21/h7-13,22-23H,6H2,1-5H3	C26H26N2O8		chebi:76224		lincs	LSM-32650;	;formula	C26H26N2O8
chebi:90223				RU 58668		11beta-[4-({5-[(4,4,5,5,5-pentafluoropentyl)sulfonyl]pentyl}oxy)phenyl]estra-1,3,5(10)-triene-3,17beta-diol	SDCUWFRXMLQNCS-LFAPAAFUSA-N	RU58668	[C@]12(CCC3=C([C@]1([C@H](C[C@@]4(C)[C@@]2([H])CC[C@@H]4O)C5=CC=C(C=C5)OCCCCCS(CCCC(C(F)(F)F)(F)F)(=O)=O)[H])C=CC(=C3)O)[H]	RU 58 668	InChI=1S/C34H43F5O5S/c1-32-21-28(31-26-13-9-24(40)20-23(26)8-12-27(31)29(32)14-15-30(32)41)22-6-10-25(11-7-22)44-17-3-2-4-18-45(42,43)19-5-16-33(35,36)34(37,38)39/h6-7,9-11,13,20,27-31,40-41H,2-5,8,12,14-19,21H2,1H3/t27-,28+,29-,30-,31+,32-/m0/s1	11beta-[4-({5-[(4,4,5,5,5-pentafluoropentyl)sulfonyl]pentyl}oxy)phenyl]-17beta-estradiol	(11beta,17beta)-11-[4-({5-[(4,4,5,5,5-pentafluoropentyl)sulfonyl]pentyl}oxy)phenyl]estra-1,3,5(10)-triene-3,17-diol	658.762	RU-58668	C34H43F5O5S	RU 58,668		chebi:35618		cas	151555-47-4;	;pmid	8142294	16753295	9010350	12880293	9355049	8879676	7625719	14757510;	;formula	C34H43F5O5S;	;reaxys	7454158
chebi:48861		chebi:5335	chebi:42968	chebi:19786		2-trans,6-trans,10-trans-geranylgeranyl diphosphate		Geranylgeranyl pyrophosphate	all-trans-Geranylgeranyl diphosphate	InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15+	C20H36O7P2	GGDP	Geranylgeranyl diphosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O	OINNEUNVOZHBOX-QIRCYJPOSA-N	all-trans-Geranylgeranyl pyrophosphate	GERANYLGERANYL DIPHOSPHATE	450.44316	(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate		chebi:15831		cas	6699-20-3;	;pdbechem	GRG;	;kegg	C00353;	;formula	450.44316	C20H36O7P2;	;lipid_maps_instance	LMPR0104010001;	;beilstein	1896121;	;knapsack	C00000908
chebi:57864				(4S,5S)-5-hydroxy-4-(hydroxymethyl)-6-oxocyclohex-1-en-1-olate		InChI=1S/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h2,4,6,8-10H,1,3H2/p-1/t4-,6-/m0/s1	C7H9O4	OC[C@@H]1CC=C([O-])C(=O)[C@H]1O	(4S,5S)-5-hydroxy-4-(hydroxymethyl)-6-oxocyclohex-1-en-1-olate	JJEJEUFVVGEVHG-NJGYIYPDSA-M	157.14400				formula	C7H9O4
chebi:59806				(S)-nicotinium(1+)		163.23900	(S)-nicotine	(2S)-1-methyl-2-(pyridin-3-yl)pyrrolidinium	InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m0/s1	C10H15N2	(S)-nicotinium cation	SNICXCGAKADSCV-JTQLQIEISA-O	C[NH+]1CCC[C@H]1c1cccnc1				gmelin	329042;	;metacyc	NICOTINE;	;formula	C10H15N2
chebi:100508				2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-[[oxo-[(phenylmethyl)amino]methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N,N-dimethylacetamide		IOGMTQBPALZMTJ-WPYKKVEZSA-N	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NCC4=CC=CC=C4)CC(=O)N(C)C	480.557	C26H32N4O5	InChI=1S/C26H32N4O5/c1-29(2)24(31)14-19-10-11-21-23(35-19)16-34-22-12-9-18(13-20(22)25(32)30(21)3)28-26(33)27-15-17-7-5-4-6-8-17/h4-9,12-13,19,21,23H,10-11,14-16H2,1-3H3,(H2,27,28,33)/t19-,21+,23-/m0/s1		chebi:35618		lincs	LSM-11882;	;formula	C26H32N4O5
chebi:1369				3,4-Dehydro-6-hydroxymellein		192.169	InChI=1S/C10H8O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h2-4,11-12H,1H3	OHHKDUWFPNAEHQ-UHFFFAOYSA-N	Cc1cc2cc(O)cc(O)c2c(=O)o1	C10H8O4	3,4-Dehydro-6-hydroxymellein		chebi:38758		kegg	C03830;	;knapsack	C00000551;	;formula	C10H8O4
chebi:44365				N-hydroxy-1,3-bis[(4-methoxyphenyl)sulfonyl]-5,5-dimethylhexahydropyrimidine-2-carboxamide		513.58650	N-hydroxy-1,3-bis[(4-methoxyphenyl)sulfonyl]-5,5-dimethylhexahydropyrimidine-2-carboxamide	1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-HEXAHYDRO-PYRIMIDINE-2-CARBOXYLIC ACID HYDROXYAMIDE	C21H27N3O8S2		chebi:48438	chebi:24650	chebi:35358		pdbechem	N25;	;formula	C21H27N3O8S2
chebi:120141				2-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]benzamide		InChI=1S/C21H30FN3O5/c22-17-4-2-1-3-16(17)21(28)24-18-6-5-15(30-19(18)14-26)7-8-23-20(27)13-25-9-11-29-12-10-25/h1-4,15,18-19,26H,5-14H2,(H,23,27)(H,24,28)/t15-,18+,19-/m1/s1	MSXVOGFBDSGFQQ-AYOQOUSVSA-N	C1C[C@@H]([C@H](O[C@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)C3=CC=CC=C3F	C21H30FN3O5	423.479		chebi:22475		lincs	LSM-31584;	;formula	C21H30FN3O5
chebi:110580				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C24H34N4O5S	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3	InChI=1S/C24H34N4O5S/c1-17-13-28(14-19-7-6-10-25-12-19)18(2)16-33-22-11-20(26-34(5,30)31)8-9-21(22)24(29)27(3)15-23(17)32-4/h6-12,17-18,23,26H,13-16H2,1-5H3/t17-,18-,23+/m1/s1	490.618	OOYNITMNEHZMFB-PNCHPQGNSA-N		chebi:24995		lincs	LSM-22025;	;formula	C24H34N4O5S
chebi:112889				3,4,5-triethoxy-N-(1H-1,2,4-triazol-5-yl)benzamide		CCOC1=CC(=CC(=C1OCC)OCC)C(=O)NC2=NC=NN2	C15H20N4O4	OQFGCQYOXRUGLU-UHFFFAOYSA-N	InChI=1S/C15H20N4O4/c1-4-21-11-7-10(14(20)18-15-16-9-17-19-15)8-12(22-5-2)13(11)23-6-3/h7-9H,4-6H2,1-3H3,(H2,16,17,18,19,20)	320.344		chebi:22702		lincs	LSM-24299;	;formula	C15H20N4O4
chebi:122334				N-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-4-chlorobenzenesulfonamide		InChI=1S/C14H21ClN2O4S/c15-10-1-4-12(5-2-10)22(19,20)17-13-6-3-11(7-8-16)21-14(13)9-18/h1-2,4-5,11,13-14,17-18H,3,6-9,16H2/t11-,13+,14-/m1/s1	KZMUEAIOUSMXHL-KWCYVHTRSA-N	C1C[C@@H]([C@H](O[C@H]1CCN)CO)NS(=O)(=O)C2=CC=C(C=C2)Cl	C14H21ClN2O4S	348.847				lincs	LSM-33777;	;formula	C14H21ClN2O4S
chebi:29062		chebi:13337	chebi:21166		GDP-glucose		605.342	GDP-alpha-D-glucose	C16H25N5O16P2	GDP-D-glucose				kegg	G11108	C00394;	;formula	C16H25N5O16P2
chebi:21704				N-formimino-L-glutamate		N-formimino-L-glutamate		chebi:33558	chebi:18327		
chebi:102301				N-cyclohexyl-2-[(2R,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		VZTWMEPVNSFWIB-QRQLOZEOSA-N	C20H27FN2O5S	C1CCC(CC1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	InChI=1S/C20H27FN2O5S/c21-14-6-9-17(10-7-14)29(26,27)23-18-11-8-16(28-19(18)13-24)12-20(25)22-15-4-2-1-3-5-15/h6-11,15-16,18-19,23-24H,1-5,12-13H2,(H,22,25)/t16-,18-,19+/m1/s1	426.504		chebi:35358		lincs	LSM-13654;	;formula	C20H27FN2O5S
chebi:103836				3-(carbamoyloxymethyl)-7-[[2-(2-furanyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		C16H16N4O8S	InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)	CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O	JFPVXVDWJQMJEE-UHFFFAOYSA-N	424.387		chebi:23066	chebi:23003		lincs	LSM-15185;	;formula	C16H16N4O8S
chebi:77673				N-acyl-L-phenylalanine		C10H10NO3R	OC(=O)[C@H](Cc1ccccc1)NC([*])=O		chebi:21644		formula	C10H10NO3R
chebi:16545		chebi:12166	chebi:2127	chebi:20632		5-valerolactone		C5H8O2	O=C1CCCCO1	tetrahydro-2H-pyran-2-one	delta-Valerolactone	100.11582	InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2	OZJPLYNZGCXSJM-UHFFFAOYSA-N	5-valerolactone	5-Valerolactone		chebi:18946		wikipedia	Delta-Valerolactone;	;kegg	C02240;	;formula	C5H8O2;	;cas	542-28-9;	;patent	US2011237806;	;reaxys	106436;	;pmid	18324833	16134088;	;metacyc	5-VALEROLACTONE
chebi:71243				(2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA		YQHFBNOCNNLEAS-WCWSGWIISA-N	C26H40N7O19P3S2	InChI=1S/C26H40N7O19P3S2/c1-26(2,20(38)23(39)29-6-5-15(34)28-7-8-57-25(40)14(56)3-4-16(35)36)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(37)24(50-13)33-12-32-17-21(27)30-11-31-22(17)33/h3,11-13,18-20,24,37-38,56H,4-10H2,1-2H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b14-3-/t13-,18-,19-,20?,24-/m1/s1	911.68300	(2Z)-4-carboxy-2-sulfanylbut-2-enoyl-coenzyme A	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(\\S)=C\\CC(O)=O	5'-O-[({[4-({3-[(2-{[(2Z)-4-carboxy-2-sulfanylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)		chebi:17984		formula	C26H40N7O19P3S2
chebi:115617				N-(3-acetyl-2-methyl-5-benzofuranyl)-N-(8-quinolinylsulfonyl)acetamide		422.456	InChI=1S/C22H18N2O5S/c1-13(25)21-14(2)29-19-10-9-17(12-18(19)21)24(15(3)26)30(27,28)20-8-4-6-16-7-5-11-23-22(16)20/h4-12H,1-3H3	CC1=C(C2=C(O1)C=CC(=C2)N(C(=O)C)S(=O)(=O)C3=CC=CC4=C3N=CC=C4)C(=O)C	TUVMBYMUELVTNS-UHFFFAOYSA-N	C22H18N2O5S				lincs	LSM-27074;	;formula	C22H18N2O5S
chebi:96310				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		444.528	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3=CC=NC=C3)N=N2)[C@@H](C)CO	NSEOCVGIAYKUAZ-FUHIMQAGSA-N	C22H32N6O4	InChI=1S/C22H32N6O4/c1-16-11-28(17(2)14-29)21(30)5-4-10-27-12-19(24-25-27)15-32-20(16)13-26(3)22(31)18-6-8-23-9-7-18/h6-9,12,16-17,20,29H,4-5,10-11,13-15H2,1-3H3/t16-,17+,20-/m1/s1		chebi:24995		lincs	LSM-7689;	;formula	C22H32N6O4
chebi:100298				(2R,3R,3aS,9bS)-N1-cyclopentyl-N2-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-7-(5-pyrimidinyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide		InChI=1S/C26H32N6O4/c33-13-20-19-12-31-21(8-7-18(25(31)35)16-10-27-14-28-11-16)22(19)32(26(36)30-17-3-1-2-4-17)23(20)24(34)29-9-15-5-6-15/h7-8,10-11,14-15,17,19-20,22-23,33H,1-6,9,12-13H2,(H,29,34)(H,30,36)/t19-,20-,22+,23-/m1/s1	KFSHNWDAJUKWQL-YXPKMTABSA-N	492.571	C26H32N6O4	C1CCC(C1)NC(=O)N2[C@H]3[C@H](CN4C3=CC=C(C4=O)C5=CN=CN=C5)[C@H]([C@@H]2C(=O)NCC6CC6)CO		chebi:22475		lincs	LSM-11673;	;formula	C26H32N6O4
chebi:102701				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide		430.462	OUTWOBHUWTVFCP-AKHDSKFASA-N	CN(C)C(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2CC3=CC=C(C=C3)C(F)(F)F)O	C21H29F3N2O4	InChI=1S/C21H29F3N2O4/c1-25(2)20(28)9-17-7-8-18-19(30-17)13-29-12-16(27)11-26(18)10-14-3-5-15(6-4-14)21(22,23)24/h3-6,16-19,27H,7-13H2,1-2H3/t16-,17-,18+,19-/m1/s1				lincs	LSM-14048;	;formula	C21H29F3N2O4
chebi:126368				LSM-37933		CIRYYAWURCKBQH-ZCUSHOGSSA-N	InChI=1S/C29H35N3O5/c1-31-19-27-26(35-3)12-10-23(37-27)13-14-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23-,26-,27-/m0/s1	CN1C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC	505.606	C29H35N3O5		chebi:24995		lincs	LSM-37933;	;formula	C29H35N3O5
chebi:68428				maltitol		4-O-alpha-D-glucopyranosyl-D-glucitol	alpha-D-glucopyranosyl-(1->4)-D-glucitol	344.31240	InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1	(2S,3R,4R,5R)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}hexane-1,2,3,5,6-pentol	VQHSOMBJVWLPSR-WUJBLJFYSA-N	alpha-D-glucosyl-(1->4)-D-glucitol	D-Maltitol	alpha-D-Glc-(1->4)-D-Glc-ol	alpha-D-Glcp-(1->4)-D-Glc-ol	OC[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO	C12H24O11		chebi:22390		pmid	21179684	22585934	21834103	15063216	20465435	21481716	20370946	21951305	22735334;	;wikipedia	Maltitol;	;kegg	D04845;	;hmdb	HMDB02928;	;formula	C12H24O11;	;cas	585-88-6;	;metacyc	CPD-3609;	;reaxys	89983
chebi:28490		chebi:6273	chebi:21364		L-methionine sulfoximine		CS(=N)(=O)CC[C@H](N)C(O)=O	InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1	180.22646	SXTAYKAGBXMACB-DPVSGNNYSA-N	C5H12N2O3S	L-Methionine sulfoximine	(2S)-2-amino-4-(S-methylsulfonimidoyl)butanoic acid		chebi:47833	chebi:83822		cas	15985-39-4;	;pdbechem	MSL;	;kegg	C03510	C03829;	;hmdb	HMDB29430;	;formula	C5H12N2O3S;	;beilstein	6175446;	;reaxys	6175446;	;pmid	18469098	21629861	21769496;	;metacyc	CPD-9035
chebi:116640				3,7-dichloro-N-[3-(1-imidazolyl)propyl]-6-methoxy-1-benzothiophene-2-carboxamide		384.282	COC1=C(C2=C(C=C1)C(=C(S2)C(=O)NCCCN3C=CN=C3)Cl)Cl	BPJWQGNYCMLEST-UHFFFAOYSA-N	C16H15Cl2N3O2S	InChI=1S/C16H15Cl2N3O2S/c1-23-11-4-3-10-12(17)15(24-14(10)13(11)18)16(22)20-5-2-7-21-8-6-19-9-21/h3-4,6,8-9H,2,5,7H2,1H3,(H,20,22)				lincs	LSM-28095;	;formula	C16H15Cl2N3O2S
chebi:96338				N-[[(4S,5S)-8-(2-cyclopropylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzamide		514.611	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CC3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@H](C)CO	C27H31FN2O5S	VIOYSSVCFLGZJY-OSWQYVSFSA-N	InChI=1S/C27H31FN2O5S/c1-18-15-30(19(2)17-31)36(33,34)26-12-11-21(10-9-20-7-8-20)13-24(26)35-25(18)16-29(3)27(32)22-5-4-6-23(28)14-22/h4-6,11-14,18-20,25,31H,7-8,15-17H2,1-3H3/t18-,19+,25+/m0/s1				lincs	LSM-7717;	;formula	C27H31FN2O5S
chebi:83309				olodaterol hydrochloride		N-[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]-1-(4-methoxyphenyl)-2-methylpropan-2-aminium chloride	InChI=1S/C21H26N2O5.ClH/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17;/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26);1H/t18-;/m0./s1	STRIVERDI RESPIMAT	KCEHVJZZIGJAAW-FERBBOLQSA-N	C21H27ClN2O5	Cl.COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1	6-hydroxy-8-[(1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl]-2H-1,4-benzoxazin-3(4H)-one hydrochloride	422.90200				cas	869477-96-3;	;wikipedia	Olodaterol;	;kegg	D10020;	;reaxys	12431872;	;formula	C21H27ClN2O5
chebi:79398				dl-Methylephedrine hydrochloride		Cl.CC(C(O)c1ccccc1)N(C)C	C11H18ClNO	InChI=1S/C11H17NO.ClH/c1-9(12(2)3)11(13)10-7-5-4-6-8-10;/h4-9,11,13H,1-3H3;1H	215.72000	NTCYWJCEOILKNG-UHFFFAOYSA-N				cas	18760-80-0;	;kegg	C13639	D02109;	;formula	C11H18ClNO
chebi:125167				LSM-36632		InChI=1S/C29H26ClN3O4S/c30-25-17-3-1-2-4-20(17)38-21(25)12-32-19-11-18(15-7-5-14(13-34)6-8-15)22(26(32)16-9-10-16)24-23(19)27(35)33(28(24)36)29(31)37/h1-8,11,16,19,22-24,26,34H,9-10,12-13H2,(H2,31,37)	C29H26ClN3O4S	C1CC1C2C3C4C(C(N2CC5=C(C6=CC=CC=C6S5)Cl)C=C3C7=CC=C(C=C7)CO)C(=O)N(C4=O)C(=O)N	FDLQUAHGVJTTSB-UHFFFAOYSA-N	548.055				lincs	LSM-36632;	;formula	C29H26ClN3O4S
chebi:94956				5-chloro-2-[(4-methylphenyl)methylsulfonyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-pyrimidinecarboxamide		CC1=CC=C(C=C1)CS(=O)(=O)C2=NC=C(C(=N2)C(=O)NC3=NN=C(S3)C(C)C)Cl	451.953	C18H18ClN5O3S2	VWDOEFIYQBBRAM-UHFFFAOYSA-N	InChI=1S/C18H18ClN5O3S2/c1-10(2)16-23-24-17(28-16)22-15(25)14-13(19)8-20-18(21-14)29(26,27)9-12-6-4-11(3)5-7-12/h4-8,10H,9H2,1-3H3,(H,22,24,25)		chebi:48438		lincs	LSM-6175;	;formula	C18H18ClN5O3S2
chebi:125656				N-(3-methylphenyl)-4-pyridin-4-yl-2-thiazolamine		InChI=1S/C15H13N3S/c1-11-3-2-4-13(9-11)17-15-18-14(10-19-15)12-5-7-16-8-6-12/h2-10H,1H3,(H,17,18)	CC1=CC(=CC=C1)NC2=NC(=CS2)C3=CC=NC=C3	C15H13N3S	267.350	KATNUHQNJGNLPW-UHFFFAOYSA-N				lincs	LSM-37217;	;formula	C15H13N3S
chebi:100774				N-[(4S,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2,2,2-trifluoroethanesulfonamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3	C26H40F3N3O5S	InChI=1S/C26H40F3N3O5S/c1-18-13-32(14-20-8-6-5-7-9-20)19(2)16-37-23-11-10-21(30-38(34,35)17-26(27,28)29)12-22(23)25(33)31(3)15-24(18)36-4/h10-12,18-20,24,30H,5-9,13-17H2,1-4H3/t18-,19+,24-/m1/s1	IQLGILJFFYEPBE-YDIMBITNSA-N	563.675		chebi:24995		lincs	LSM-12148;	;formula	C26H40F3N3O5S
chebi:37684		chebi:33930	chebi:14575		mannose		Man	manno-hexose	C6H12O6	mannose		chebi:33917		pmid	24407290	16180318;	;formula	C6H12O6
chebi:94897				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		InChI=1S/C34H38N4O7S/c1-22-19-38(23(2)21-39)33(40)28-12-8-14-30(36-34(41)35-29-13-7-10-24-9-5-6-11-27(24)29)32(28)45-31(22)20-37(3)46(42,43)26-17-15-25(44-4)16-18-26/h5-18,22-23,31,39H,19-21H2,1-4H3,(H2,35,36,41)/t22-,23-,31-/m0/s1	C34H38N4O7S	646.756	FXIXTIXYCSOXIT-BVXAZASISA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)OC)[C@@H](C)CO				lincs	LSM-6116;	;formula	C34H38N4O7S
chebi:117676				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		589.746	XHZKQAVNDGMQPU-TUEWKVEFSA-N	C30H43N3O7S	InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h6-8,12-15,17,21-23,28,34H,9-11,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23+,28+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C		chebi:24995		lincs	LSM-29125;	;formula	C30H43N3O7S
chebi:48370				8a-butyl-3,3,6,6-tetramethyltetrahydro-1,8-dioxa-4a-azanaphthalene		8a-butyl-3,3,6,6-tetramethyl-1,8-dioxa-quinolizidine	9a-butyl-3,3,7,7-tetramethyltetrahydro-2H,6H-[1,3]oxazino[2,3-b][1,3]oxazine	NAIHRQMSYNTWEI-UHFFFAOYSA-N	8a-Butyl-3,3,6,6-tetramethyl-tetrahydro-1,8-dioxa-4a-aza-naphthalene	255.39630	InChI=1S/C15H29NO2/c1-6-7-8-15-16(9-13(2,3)11-17-15)10-14(4,5)12-18-15/h6-12H2,1-5H3	CCCCC12OCC(C)(C)CN1CC(C)(C)CO2	C15H29NO2				patent	WO2007024836;	;formula	C15H29NO2
chebi:17634		chebi:12965	chebi:20999		D-glucose		D(+)-glucose	D-glucose	D-gluco-hexose	dextrose	180.15588	C6H12O6	grape sugar	D-(+)-glucose	Traubenzucker		chebi:17608	chebi:17234		cas	50-99-7;	;formula	C6H12O6
chebi:89394				PG(18:1(9Z)/20:3(8Z,11Z,14Z))		Phosphatidylglycerol(38:4)	1-Oleoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoglycerol	PG(18:1w9/20:3w6)	1-(9Z-Octadecenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-glycerol)	Phosphatidylglycerol(18:1w9/20:3w6)	799.068	PG(38:4)	Phosphatidylglycerol(18:1/20:3)	C44H79O10P	GPG(38:4)	Phosphatidylglycerol(18:1n9/20:3n6)	FNRQBIMYMKUNDB-IAJJUIBGSA-N	PG(18:1/20:3)	1-Oleoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoglycerol	GPG(18:1n9/20:3n6)	PG(18:1n9/20:3n6)	InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,41-42,45-46H,3-10,12,14-16,20,23,25-40H2,1-2H3,(H,49,50)/b13-11-,19-17-,21-18-,24-22-/t41-,42+/m0/s1	GPG(18:1w9/20:3w6)	GPG(18:1/20:3)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O		chebi:17517		hmdb	HMDB10639;	;pmid	20671299;	;formula	C44H79O10P
chebi:114474				1-phenyl-N-(3-propan-2-yloxypropyl)-4-pyrazolo[3,4-d]pyrimidinamine		CC(C)OCCCNC1=NC=NC2=C1C=NN2C3=CC=CC=C3	MOSZDNKNHYZIFJ-UHFFFAOYSA-N	InChI=1S/C17H21N5O/c1-13(2)23-10-6-9-18-16-15-11-21-22(17(15)20-12-19-16)14-7-4-3-5-8-14/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,18,19,20)	C17H21N5O	311.382				lincs	LSM-25935;	;formula	C17H21N5O
chebi:104591				N-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		595.793	BJJOMMAJAORXGV-HIAVRWOZSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3	C30H49N3O7S	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h14-15,17,21-24,28,31,34H,6-13,16,18-20H2,1-5H3/t21-,22-,23+,28+/m0/s1		chebi:24995		lincs	LSM-15954;	;formula	C30H49N3O7S
chebi:119224				LSM-30673		InChI=1S/C33H37FN4O4/c1-21-17-38(22(2)19-39)32(40)31-30(27-14-7-8-15-28(27)37(31)4)26-13-6-5-10-23(26)20-42-29(21)18-36(3)33(41)35-25-12-9-11-24(34)16-25/h5-16,21-22,29,39H,17-20H2,1-4H3,(H,35,41)/t21-,22+,29+/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)F)C5=CC=CC=C5N2C)[C@H](C)CO	C33H37FN4O4	KIMVBWBBLXVDQH-DKGMKSHISA-N	572.671		chebi:46867		lincs	LSM-30673;	;formula	C33H37FN4O4
chebi:60932				(R)-carnitinyl-CoA(3-)		L-carnitinyl-CoA(3-)	C28H46N8O18P3S	BBRISSLDTUHWKG-PVMHLSDZSA-K	(R)-carnitinyl-CoA	907.69400	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C	InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-3/t16-,17-,21-,22-,23+,27-/m1/s1	R-carnitinyl-CoA(3-)				formula	C28H46N8O18P3S
chebi:113086				1-(3-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea		InChI=1S/C20H28ClN3S/c21-14-5-3-6-15(11-14)22-20(25)23-16-12-18-9-4-10-19(13-16)24(18)17-7-1-2-8-17/h3,5-6,11,16-19H,1-2,4,7-10,12-13H2,(H2,22,23,25)	C20H28ClN3S	377.976	BREACPWXLAMJQV-UHFFFAOYSA-N	C1CCC(C1)N2C3CCCC2CC(C3)NC(=S)NC4=CC(=CC=C4)Cl				lincs	LSM-24496;	;formula	C20H28ClN3S
chebi:84409				cleistanthin D		InChI=1S/C29H30O11/c1-31-12-22-26(34-4)27(35-5)29(39-22)40-25-16-10-20(33-3)19(32-2)9-15(16)23(24-17(25)11-36-28(24)30)14-6-7-18-21(8-14)38-13-37-18/h6-10,22,26-27,29H,11-13H2,1-5H3/t22-,26+,27-,29+/m1/s1	XKNYFHSUBJVWQX-YXPSQANSSA-N	554.54190	C29H30O11	9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1,3-dihydronaphtho[2,3-c]furan-4-yl 2,3,5-tri-O-methyl-beta-D-xylofuranoside	COC[C@H]1O[C@@H](Oc2c3COC(=O)c3c(-c3ccc4OCOc4c3)c3cc(OC)c(OC)cc23)[C@H](OC)[C@H]1OC		chebi:84406		reaxys	5195451;	;formula	C29H30O11;	;pmid	14600376
chebi:84537				dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose(2-)		C[C@H]1O[C@@H](C[C@@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose	528.29950	AONILRCSLAIOQE-LREJFELKSA-L	C16H22N2O14P2	InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,10-,11-,12-,13-/m1/s1				pmid	21598943;	;formula	C16H22N2O14P2;	;metacyc	CPD-13381
chebi:32284				Urdamycinone F		C25H28O11	Urdamycinone F	504.484	C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c1ccc2C(=O)C3=C([C@H](O)C[C@]4(O)C[C@@](C)(O)CC(=O)[C@]34O)C(=O)c2c1O	AAMCJNYIOAHDFN-BCCCWXECSA-N	InChI=1S/C25H28O11/c1-9-19(29)12(26)5-14(36-9)10-3-4-11-16(20(10)30)22(32)17-13(27)6-24(34)8-23(2,33)7-15(28)25(24,35)18(17)21(11)31/h3-4,9,12-14,19,26-27,29-30,33-35H,5-8H2,1-2H3/t9-,12-,13-,14-,19-,23+,24+,25+/m1/s1		chebi:25830		kegg	C12410;	;formula	C25H28O11
chebi:89476				Cadalene		CC1=CC2=C(C=CC(=C2C=C1)C)C(C)C	1,6-dimethyl-4-(propan-2-yl)naphthalene	198.304	InChI=1S/C15H18/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-10H,1-4H3	C15H18	VMOJIHDTVZTGDO-UHFFFAOYSA-N				hmdb	HMDB59698;	;pmid	24023812	24421258;	;formula	C15H18
chebi:130486				(2R,3R,3aS,9bS)-7-(1-cyclohexenyl)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C28H34FN3O3	InChI=1S/C28H34FN3O3/c1-2-14-30-27(34)26-22(17-33)21-16-31-24(13-12-20(28(31)35)18-8-4-3-5-9-18)25(21)32(26)15-19-10-6-7-11-23(19)29/h6-8,10-13,21-22,25-26,33H,2-5,9,14-17H2,1H3,(H,30,34)/t21-,22-,25+,26-/m1/s1	MVKXBUFIGWZLPT-ULDOEVFSSA-N	CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CCCCC4)[C@H]2N1CC5=CC=CC=C5F)CO	479.587		chebi:22475		lincs	LSM-42035;	;formula	C28H34FN3O3
chebi:69291				sodium(E)-((1R,4aS,4bS,8aS,10aS)-1-(2-((2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxytetrahydrofuran-3-yl)ethyl)-4b,8,8,10a-tetramethyldecahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate		GFJVVNHKRRGZOW-PNSHEXGWSA-M	[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CC[C@]4(O)[C@@H](O)[C@H](OC)O[C@@H]4OC)\\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\\OS([O-])(=O)=O	568.69600	InChI=1S/C27H46O9S.Na/c1-24(2)12-7-13-26(4)19(24)11-14-25(3)18(17(8-9-20(25)26)16-35-37(30,31)32)10-15-27(29)21(28)22(33-5)36-23(27)34-6;/h16,18-23,28-29H,7-15H2,1-6H3,(H,30,31,32);/q;+1/p-1/b17-16+;/t18-,19-,20-,21-,22+,23-,25+,26-,27-;/m0./s1	C27H45NaO9S				pmid	21827183;	;formula	C27H45NaO9S
chebi:84459				3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]tetradecanamide		325.44300	3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]tetradecanamide	CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O	YQFJJDSGBAAUPW-INIZCTEOSA-N	InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h16H,2-14H2,1H3,(H,19,21)/t16-/m0/s1	C18H31NO4		chebi:37581	chebi:29347		reaxys	9288418;	;formula	C18H31NO4
chebi:105638				1-[(5,7-dimethyl-3-pyrazolo[1,5-a]pyrimidinyl)-oxomethyl]-4-piperidinecarboxylic acid ethyl ester		C17H22N4O3	CCOC(=O)C1CCN(CC1)C(=O)C2=C3N=C(C=C(N3N=C2)C)C	InChI=1S/C17H22N4O3/c1-4-24-17(23)13-5-7-20(8-6-13)16(22)14-10-18-21-12(3)9-11(2)19-15(14)21/h9-10,13H,4-8H2,1-3H3	330.382	QBSPUVMXBWTPCN-UHFFFAOYSA-N				lincs	LSM-17001;	;formula	C17H22N4O3
chebi:112489				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylmethanesulfonamide		C17H31N5O5S	KPZGSTQZFNZEDR-FMKPAKJESA-N	InChI=1S/C17H31N5O5S/c1-13-9-21(14(2)11-23)17(24)6-5-7-22-15(8-18-19-22)12-27-16(13)10-20(3)28(4,25)26/h8,13-14,16,23H,5-7,9-12H2,1-4H3/t13-,14-,16+/m1/s1	417.525	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO		chebi:24995		lincs	LSM-23901;	;formula	C17H31N5O5S
chebi:82099				Isobenzan		LRWHHSXTGZSMSN-UHFFFAOYSA-N	411.75100	Telodrin	InChI=1S/C9H4Cl8O/c10-3-4(11)8(15)2-1(5(12)18-6(2)13)7(3,14)9(8,16)17/h1-2,5-6H	C9H4Cl8O	ClC1OC(Cl)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl				cas	297-78-9;	;kegg	C18960;	;formula	C9H4Cl8O
chebi:62560				[4)-D-GlcpA-(1->4)-D-GlcpNAc-(1->]n		[4)-D-GlcA-(1->4)-D-GlcNAc-(1->]n	(C15H23NO10)n				pmid	8798457;	;formula	(C15H23NO10)n
chebi:89881				PC(o-18:1(9Z)/18:2(9Z,12Z))		Lecithin	PC(36:3)	PC(18:1/18:2)	PC(18:1n9/18:2n6)	O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])CCCCCCCC/C=C\\CCCCCCCC	GPCho(18:1w9/18:2w6)	1-Oleyl-2-linoleoyl-sn-glycero-3-phosphocholine	770.116	Phosphatidylcholine(18:1/18:2)	Phosphatidylcholine(18:1n9/18:2n6)	MFZLAZYUXHHSIA-HVODBARTSA-N	Phosphatidylcholine(36:3)	GPCho(36:3)	InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,43H,6-14,16,18-19,24-42H2,1-5H3/b17-15-,22-20-,23-21-/t43-/m1/s1	Phosphatidylcholine(18:1w9/18:2w6)	PC(O-36:3)	PC ae C36:3	C44H84NO7P	PC(18:1w9/18:2w6)	GPCho(18:1/18:2)	GPCho(18:1n9/18:2n6)	trimethyl(2-{[(2R)-3-[(9Z)-octadec-9-en-1-yloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium		chebi:36313		hmdb	HMDB13429;	;pmid	24023812;	;formula	C44H84NO7P
chebi:113930				N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		535.632	QMNGWUQFDFUPIZ-BUEREQSYSA-N	C30H37N3O6	InChI=1S/C30H37N3O6/c1-20-17-33(21(2)19-34)30(36)26-15-23(9-8-22-6-5-7-25(14-22)37-4)16-31-28(26)39-27(20)18-32(3)29(35)24-10-12-38-13-11-24/h5-7,14-16,20-21,24,27,34H,10-13,17-19H2,1-4H3/t20-,21+,27+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC(=CC=C3)OC)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO		chebi:51683		lincs	LSM-25362;	;formula	C30H37N3O6
chebi:108283				N2-tert-butyl-N6-ethyl-N4-propan-2-yl-1,3,5-triazine-2,4,6-triamine		CCNC1=NC(=NC(=N1)NC(C)(C)C)NC(C)C	APYGAJCXDCLDTA-UHFFFAOYSA-N	C12H24N6	252.360	InChI=1S/C12H24N6/c1-7-13-9-15-10(14-8(2)3)17-11(16-9)18-12(4,5)6/h8H,7H2,1-6H3,(H3,13,14,15,16,17,18)				lincs	LSM-19660;	;formula	C12H24N6
chebi:83333				(R)-orciprenaline sulfate		OS(O)(=O)=O.CC(C)NC[C@H](O)c1cc(O)cc(O)c1.CC(C)NC[C@H](O)c1cc(O)cc(O)c1	5-[(1R)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol sulfate (2:1)	bis{N-[(2R)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]propan-2-aminium} sulfate	520.59400	InChI=1S/2C11H17NO3.H2O4S/c2*1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8;1-5(2,3)4/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4)/t2*11-;/m00./s1	MKFFGUZYVNDHIH-ISAZSYCMSA-N	C22H36N2O10S				formula	C22H36N2O10S
chebi:70049				Clonostachydiol		SSVNIYICRYPPEB-RVEWEFICSA-N	InChI=1S/C14H20O6/c1-9-3-4-11(15)5-7-14(18)20-10(2)12(16)6-8-13(17)19-9/h5-12,15-16H,3-4H2,1-2H3/b7-5+,8-6+/t9-,10-,11+,12+/m1/s1	C14H20O6	284.30500	C[C@@H]1CC[C@H](O)\\C=C\\C(=O)O[C@H](C)[C@@H](O)\\C=C\\C(=O)O1	(3E,5S,6R,9E,11S,14R)-5,11-dihydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione		chebi:25106		cas	147317-35-9;	;pmid	21226484;	;formula	C14H20O6
chebi:67537				terphenyllin		C20H18O5	3',6'-dimethoxy-1,1':4',1''-terphenyl-2',4,4''-triol	YNEMPXKRLPZFAX-UHFFFAOYSA-N	338.35390	COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(O)cc1	InChI=1S/C20H18O5/c1-24-17-11-16(12-3-7-14(21)8-4-12)20(25-2)19(23)18(17)13-5-9-15(22)10-6-13/h3-11,21-23H,1-2H3		chebi:51681		cas	52452-60-5;	;reaxys	2013472;	;formula	C20H18O5;	;pmid	21486068	1150533	613931	22196792	1011375
chebi:88117				2-ethylhexyl sulfate		C8H18O4S	MHGOKSLTIUHUBF-UHFFFAOYSA-N	O(CC(CCCC)CC)S(O)(=O)=O	2-Ethyl-1-hexanol sulfate	[(2-ethylhexyl)oxy]sulfonic acid	Sulfuric acid, mono(2-ethylhexyl) ester	InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)	2-ethylhexyl hydrogen sulfate	210.293		chebi:29281		cas	72214-01-8;	;hmdb	HMDB33373;	;pmid	5961556	5460439	4053278	24437579;	;formula	C8H18O4S;	;reaxys	1707369
chebi:122540				N-[(5R,6S,9S)-5-methoxy-8-[(4-methoxyphenyl)methyl]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		483.601	PBVUUWJEAMTKEB-DGUDUIIESA-N	C27H37N3O5	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)OC	InChI=1S/C27H37N3O5/c1-18-14-30(15-21-7-10-23(33-5)11-8-21)19(2)17-35-25-13-22(28-20(3)31)9-12-24(25)27(32)29(4)16-26(18)34-6/h7-13,18-19,26H,14-17H2,1-6H3,(H,28,31)/t18-,19-,26-/m0/s1		chebi:24995		lincs	LSM-33983;	;formula	C27H37N3O5
chebi:31649				teprenone		330.54720	C23H38O	teprenonum	teprenona	Selbex	Geranylgeranylacetone	teprenone	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CCC(C)=CCCC(C)=O	(9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-one	HUCXKZBETONXFO-AJDZVAQLSA-N	InChI=1S/C23H38O/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3/b20-13+,21-15+,22-17?		chebi:51867	chebi:26872		cas	6809-52-5;	;kegg	D01827	C13297;	;pmid	23289389	24098472	22548767	23942364	23229517	24008351	23792203	24573719	24631258	24582814	24531083	22004457	24633659	24737026	24695789	23684147	21645219;	;formula	C23H38O;	;reaxys	8717724
chebi:53624				poly(gamma-benzyl-L-glutamate) macromolecule		Poly(gamma-(phenylmethyl) L-glutamate)	gamma-Benzyl L-glutamate homopolymer	Poly(5-benzyl L-glutamate)	poly(imino{(1S)-1-[3-(benzyloxy)-3-oxopropyl]-2-oxoethane-1,2-diyl})	(C12H13NO3)n	5-Benzyl L-glutamate polymer	gamma-Benzyl-L-glutamic acid polymer	gamma-poly(benzyl-L-glutamate)	poly-gamma-benzyl-L-glutamate	Glutamic acid gamma-benzyl ester polymer	poly(gamma-benzyl-L-glutamate)	gamma-Benzyl L-glutamate polymer	Poly(gamma-benzyl-alpha-L-glutamate)	PBLG	Poly(gamma-benzyl glutamate)	poly(benzyl)-L-glutamate	Poly(benzyl L-glutamate)		chebi:90628		cas	25014-27-1;	;formula	(C12H13NO3)n
chebi:93607				N-[4-[[2-methoxy-5-[4-oxo-3-(phenylmethyl)-2-quinazolinyl]phenyl]methoxy]phenyl]acetamide		InChI=1S/C31H27N3O4/c1-21(35)32-25-13-15-26(16-14-25)38-20-24-18-23(12-17-29(24)37-2)30-33-28-11-7-6-10-27(28)31(36)34(30)19-22-8-4-3-5-9-22/h3-18H,19-20H2,1-2H3,(H,32,35)	CC(=O)NC1=CC=C(C=C1)OCC2=C(C=CC(=C2)C3=NC4=CC=CC=C4C(=O)N3CC5=CC=CC=C5)OC	SLNSQTDVEFYGGW-UHFFFAOYSA-N	C31H27N3O4	505.565				lincs	LSM-4066;	;formula	C31H27N3O4
chebi:112961				4-(2-bromo-4-methylphenyl)-3-[5-(2-furanyl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione		InChI=1S/C16H12BrN5OS/c1-9-4-5-13(10(17)7-9)22-15(20-21-16(22)24)12-8-11(18-19-12)14-3-2-6-23-14/h2-8H,1H3,(H,18,19)(H,21,24)	CC1=CC(=C(C=C1)N2C(=NNC2=S)C3=NNC(=C3)C4=CC=CO4)Br	ZPOMFEHBKFPZBT-UHFFFAOYSA-N	402.270	C16H12BrN5OS				lincs	LSM-24371;	;formula	C16H12BrN5OS
chebi:105931				7,7-dimethyl-2-(1-pyrrolidinyl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile		257.331	C15H19N3O	CC1(CC2=C(CO1)C=C(C(=N2)N3CCCC3)C#N)C	InChI=1S/C15H19N3O/c1-15(2)8-13-12(10-19-15)7-11(9-16)14(17-13)18-5-3-4-6-18/h7H,3-6,8,10H2,1-2H3	KOIYSPQCHPNVGU-UHFFFAOYSA-N				lincs	LSM-17292;	;formula	C15H19N3O
chebi:132241				alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA(2S)-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA(2S)-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA-O-pNp		1968.617	alpha-D-GlcpNS-(1->4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNS-(1->4)-beta-D-GlcpA(2S)-(1->4)-alpha-D-GlcpNS-(1->4)-beta-D-GlcpA(2S)-(1->4)-alpha-D-GlcpNS-(1->4)-beta-D-GlcpA-O-pNp	HS-10	C54H81N5O61S6	InChI=1S/C54H81N5O61S6/c60-5-11-19(64)20(65)15(55-121(85,86)87)47(104-11)111-34-25(70)27(72)52(116-40(34)44(77)78)108-30-12(6-61)105-49(16(21(30)66)56-122(88,89)90)113-35-28(73)37(119-125(97,98)99)54(117-41(35)45(79)80)110-32-14(8-63)107-50(18(23(32)68)58-124(94,95)96)114-36-29(74)38(120-126(100,101)102)53(118-42(36)46(81)82)109-31-13(7-62)106-48(17(22(31)67)57-123(91,92)93)112-33-24(69)26(71)51(115-39(33)43(75)76)103-10-3-1-9(2-4-10)59(83)84/h1-4,11-42,47-58,60-74H,5-8H2,(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35+,36+,37-,38-,39+,40+,41+,42+,47-,48-,49-,50-,51?,52-,53-,54-/m1/s1	4-nitrophenyl 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-D-glucopyranosiduronic acid	[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O[C@H]4[C@H](O)[C@H]([C@@H](O[C@@H]4C(O)=O)O[C@@H]5[C@H](O[C@H](O[C@H]6[C@H](O)[C@H]([C@@H](O[C@@H]6C(O)=O)O[C@@H]7[C@H](O[C@H](O[C@H]8[C@H](O)[C@H](C(O[C@@H]8C(O)=O)OC=9C=CC(=CC9)[N+]([O-])=O)O)[C@@H]([C@H]7O)NS(O)(=O)=O)CO)OS(O)(=O)=O)[C@@H]([C@H]5O)NS(O)(=O)=O)CO)OS(O)(=O)=O)[C@@H]([C@H]3O)NS(O)(=O)=O)CO)O)O1)NS(O)(=O)=O)O)CO	ILLYHSGQLYSFNI-FGNJDDESSA-N	4-nitrophenyl 2-deoxy-2-(sulfoamino)-alpha-D-glucosyl-(1->4)-2-O-sulfo-beta-D-glucuronosyl-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucosyl-(1->4)-2-O-sulfo-beta-D-glucuronosyl-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucosyl-(1->4)-2-O-sulfo-beta-D-glucuronosyl-(1->4)-2-deoxy-2-(sulfoamino)-alpha-D-glucosyl-(1->4)-2-O-sulfo-D-glucosiduronic acid		chebi:63436	chebi:37909		pmid	26836755;	;formula	C54H81N5O61S6
chebi:87361				3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate		Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1S([O-])(=O)=O	C14H7O7S	319.26700	JKYKXTRKURYNGW-UHFFFAOYSA-M	3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate	InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)/p-1		chebi:33554		reaxys	4156983;	;formula	C14H7O7S
chebi:71681				D-gamma-glutamyl-D-glutamate(2-)		C10H14N2O7	D-gamma-Glu-D-Glu(2-)	(2R)-2-{[(4R)-4-azaniumyl-4-carboxylatobutanoyl]amino}pentanedioate	InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p-2/t5-,6-/m1/s1	D-gamma-glutamyl-D-glutamate	OWQDWQKWSLFFFR-PHDIDXHHSA-L	[NH3+][C@H](CCC(=O)N[C@H](CCC([O-])=O)C([O-])=O)C([O-])=O	274.22740				formula	C10H14N2O7
chebi:83412				N(5)-acyl-L-ornithine ester(1+)		[NH3+][C@@H](CCCNC([*])=O)C(=O)O[*]	C6H11N2O3R2	N(5)-acyl-L-ornithine ester cation	N(5)-acyl-L-ornithine ester		chebi:65296		metacyc	N5-ACYL-L-ORNITHINE-ESTER;	;formula	C6H11N2O3R2
chebi:97162				2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		InChI=1S/C26H31FN2O6S/c27-16-6-9-20(10-7-16)36(32,33)29-18-8-11-23-21(12-18)22-13-19(34-24(15-30)26(22)35-23)14-25(31)28-17-4-2-1-3-5-17/h6-12,17,19,22,24,26,29-30H,1-5,13-15H2,(H,28,31)/t19-,22+,24-,26-/m1/s1	SGAJFFANPLXWDT-OLTCJGHMSA-N	C1CCC(CC1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	C26H31FN2O6S	518.600		chebi:35358		lincs	LSM-8541;	;formula	C26H31FN2O6S
chebi:132004				CE(18:3)		C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(=O)*)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C	C45H74O2	647.070		chebi:17002		formula	C45H74O2
chebi:17428		chebi:11012	chebi:18707	chebi:354		(R)-reticuline		C19H23NO4	(1R)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol	329.39026	(R)-(-)-reticuline	COc1ccc(C[C@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O	InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m1/s1	(R)-Reticuline	(-)-reticuline	BHLYRWXGMIUIHG-OAHLLOKOSA-N	(1R)-1,2,3,4-Tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol		chebi:26533		wikipedia	Reticuline;	;beilstein	1553521	4716908;	;kegg	C05178;	;formula	C19H23NO4;	;cas	3968-19-2
chebi:62874		chebi:68693		globosterol		25xi-methyl-22-homo-5alpha-cholest-7,22-diene-3beta,6beta,9alpha-triol	XXKFPKYBBLWNQF-HAUSFFGLSA-N	InChI=1S/C29H48O3/c1-18(2)19(3)8-7-9-20(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h7,9,16,18-21,23-26,30-32H,8,10-15,17H2,1-6H3/b9-7+/t19?,20-,21+,23-,24+,25+,26-,27-,28-,29+/m1/s1	(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(2R,3E,6xi)-6,7-dimethyloct-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,10,11,12,13,14,15,16,17-tetradecahydro-5H-cyclopenta[a]phenanthrene-3,5,6-triol	444.68960	C29H48O3	[H][C@@]1(CC[C@@]2([H])C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\CC(C)C(C)C		chebi:35348		pmid	19427327;	;formula	C29H48O3;	;reaxys	19364998
chebi:15409		chebi:101	chebi:10779	chebi:18493		(-)-menthol		CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O	(1R-(1-alpha,2-beta,5-alpha))-5-methyl-2-(1-methylethyl)cyclohexanol	(-)-menthol	levomenthol	(1alpha,2beta,5alpha)-5-methyl-2(1-methylethyl)cyclohexanol	L-Menthol	InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1	l-menthol	levomentol	levomentholum	NOOLISFMXDJSKH-KXUCPTDWSA-N	(1R,3R,4S)-(-)-menthol	(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol	C10H20O	(-)-Menthol	(-)-(1R,3R,4S)-menthol	156.26520		chebi:25187		wikipedia	Menthol;	;kegg	D00064	C00400;	;formula	C10H20O;	;lipid_maps_instance	LMPR0102090001;	;cas	2216-51-5;	;patent	CN101602651	US2011313205;	;metacyc	--MENTHOL;	;knapsack	C00000810;	;reaxys	1902293;	;hmdb	HMDB03352;	;drugbank	DB00825;	;pmid	7974298	17021997	21353674	22218824	23963768	17498839	23800946	18640225	22348831
chebi:24461				gulonate		C6H11O7		chebi:33864		formula	C6H11O7
chebi:30289				trihydridoantimonate(.1-)		124.78382	stibanuidyl	InChI=1S/Sb.3H/q-1;;;	trihydridoantimonate(.1-)	[SbH3](.-)	H3Sb	[H][Sb-]([H])[H]	YDRZZESYTRYGAV-UHFFFAOYSA-N	SbH3(.-)				formula	H3Sb
chebi:132056				flufenpyr-ethyl		ethyl {2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1(6H)-yl]phenoxy}acetate	S-3153	InChI=1S/C16H13ClF4N2O4/c1-3-26-14(24)7-27-13-5-12(11(18)4-10(13)17)23-15(25)8(2)9(6-22-23)16(19,20)21/h4-6H,3,7H2,1-2H3	408.733	C16H13ClF4N2O4	C(=O)(OCC)COC1=C(C=C(C(=C1)N2N=CC(=C(C2=O)C)C(F)(F)F)F)Cl	ethyl 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)-1(6H)-pyridazinyl]phenoxy]acetate	DNUAYCRATWAJQE-UHFFFAOYSA-N	ethyl 2-chloro-5-[1,6-dihydro-5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-fluorophenoxyacetate		chebi:35618	chebi:23990		cas	188489-07-8;	;pesticides	derivatives/flufenpyr-ethyl;	;reaxys	15678174;	;formula	C16H13ClF4N2O4;	;pmid	19397263
chebi:90128				4-nitrophenyl 6-O-phosphono-beta-D-galactoside		C12H16NO11P	ULWWOIRVCLMNOB-YBXAARCKSA-N	InChI=1S/C12H16NO11P/c14-9-8(5-22-25(19,20)21)24-12(11(16)10(9)15)23-7-3-1-6(2-4-7)13(17)18/h1-4,8-12,14-16H,5H2,(H2,19,20,21)/t8-,9+,10+,11-,12-/m1/s1	381.230	4-nitrophenyl beta-D-galactoside 6-phosphate	4-nitrophenyl 6-O-phosphono-beta-D-galactopyranoside	[C@@H]1([C@@H]([C@@H](O)[C@H]([C@H](O1)COP(=O)(O)O)O)O)OC=2C=CC([N+]([O-])=O)=CC2		chebi:28034		formula	C12H16NO11P
chebi:96526				N-[[(2S,3R)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C30H36FN3O4/c1-20-17-34(21(2)19-35)30(37)25-15-22(13-14-23-9-7-8-12-26(23)31)16-32-28(25)38-27(20)18-33(3)29(36)24-10-5-4-6-11-24/h7-9,12,15-16,20-21,24,27,35H,4-6,10-11,17-19H2,1-3H3/t20-,21-,27-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)C4CCCCC4)[C@H](C)CO	521.624	SOBUUYUTYHYENZ-LGVUCKNBSA-N	C30H36FN3O4				lincs	LSM-7905;	;formula	C30H36FN3O4
chebi:81716				Calcium propionate		InChI=1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2	C6H10CaO4	186.21900	CCC(=O)O[Ca]OC(=O)CC	BCZXFFBUYPCTSJ-UHFFFAOYSA-L		chebi:35692		cas	4075-81-4;	;kegg	C18379;	;formula	C6H10CaO4
chebi:109133				N-(4-acetamidophenyl)-4-(1,3-dioxo-2-isoindolyl)butanamide		CC(=O)NC1=CC=C(C=C1)NC(=O)CCCN2C(=O)C3=CC=CC=C3C2=O	C20H19N3O4	InChI=1S/C20H19N3O4/c1-13(24)21-14-8-10-15(11-9-14)22-18(25)7-4-12-23-19(26)16-5-2-3-6-17(16)20(23)27/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,21,24)(H,22,25)	JAOFYOGMXDRJKZ-UHFFFAOYSA-N	365.383		chebi:82851		lincs	LSM-20531;	;formula	C20H19N3O4
chebi:50346				emamectins		emamectin		chebi:25106		formula	
chebi:124920				1-[3-[[(2R,3S,4R,5R)-5-(4-amino-7-pyrrolo[2,3-d]pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea		CC(C)N(CCCNC(=O)NC1=CC=C(C=C1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC4=C3N=CN=C4N)O)O	InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21-,22-,23-,26-/m1/s1	539.671	C28H41N7O4	WXRGFPHDRFQODR-ICLZECGLSA-N				lincs	LSM-36364;	;formula	C28H41N7O4
chebi:116940				LSM-28389		480.476	InChI=1S/C26H20N6O4/c1-15-22-23(16-6-5-7-19(14-16)36-2)30-21-9-4-3-8-20(21)27-26(33)25(30)28-24(22)31(29-15)17-10-12-18(13-11-17)32(34)35/h3-14,23H,1-2H3,(H,27,33)	C26H20N6O4	CC1=NN(C2=C1C(N3C4=CC=CC=C4NC(=O)C3=N2)C5=CC(=CC=C5)OC)C6=CC=C(C=C6)[N+](=O)[O-]	VHHIKDBIOJWYMH-UHFFFAOYSA-N				lincs	LSM-28389;	;formula	C26H20N6O4
chebi:133699				21-hydroxypregnenolone disulfate(2-)		C1[C@@]2([C@]3(CC[C@]4(C)[C@](CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS([O-])(=O)=O)[H])[H])(C(COS([O-])(=O)=O)=O)[H])[H])C	C21H30O9S2	490.590	InChI=1S/C21H32O9S2/c1-20-9-7-14(30-32(26,27)28)11-13(20)3-4-15-16-5-6-18(19(22)12-29-31(23,24)25)21(16,2)10-8-17(15)20/h3,14-18H,4-12H2,1-2H3,(H,23,24,25)(H,26,27,28)/p-2/t14-,15-,16-,17-,18+,20-,21-/m0/s1	20-oxopregn-5-ene-3beta,21-diyl disulfate	(3beta)-20-oxopregn-5-ene-3,21-diyl disulfate	CBOVWLYQUCVTFA-WPWXJNKXSA-L		chebi:133698		formula	C21H30O9S2
chebi:42150				ethyl oxo(piperidin-1-yl)acetate		185.22034	ASBDXHCMVYVJQQ-UHFFFAOYSA-N	ethyl oxo(piperidin-1-yl)acetate	C9H15NO3	[H]C([H])([H])C([H])([H])OC(=O)C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	InChI=1S/C9H15NO3/c1-2-13-9(12)8(11)10-6-4-3-5-7-10/h2-7H2,1H3				pdbechem	E1P;	;formula	C9H15NO3
chebi:69019				physalin F		5,6-epxoyphysalin B	C28H30O10	VSLWNSSUMFSGFF-DKOLRWHASA-N	526.53180	InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18-,22+,23-,24-,25+,26+,27+,28-/m0/s1	C[C@@]12OC(=O)[C@]3(O)CC[C@H]4[C@@H](C[C@H]5O[C@]55CC=CC(=O)[C@]45C)[C@@]45O[C@@]13[C@@H](C4=O)[C@]1(C)C[C@H]2OC(=O)[C@@H]1CO5	5beta,6beta-epoxy-5,6-dihydrophysalin B		chebi:32955	chebi:51689	chebi:25000		cas	57423-71-9;	;hmdb	HMDB34092;	;pmid	19454526	1622143	1503404	22815798	15888378	20681573	24051023	21954931;	;formula	C28H30O10;	;reaxys	1696575
chebi:70738				UDP-N-acetyl-alpha-D-mannosaminouronic acid		UDP-N-acetyl-2-amino-2-deoxy-D-mannuronate	C17H25N3O18P2	UDP-N-acetyl-D-mannosaminuronic acid	CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O	InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8+,9-,10-,11+,12-,13+,14-,16-/m1/s1	621.33720	uridine 5'-[3-(2-acetamido-2-deoxy-alpha-D-mannopyranosyluronic acid) dihydrogen diphosphate]	DZOGQXKQLXAPND-XHUKORKBSA-N		chebi:28581		kegg	C06240;	;pmid	3275612	4044544;	;formula	C17H25N3O18P2;	;metacyc	UDP-NAC-MANNOS
chebi:118140				N-[(2S,3S,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		RRSRGJAXJRQFPD-YTQUADARSA-N	444.519	C20H29FN2O6S	InChI=1S/C20H29FN2O6S/c21-15-1-4-17(5-2-15)30(26,27)22-10-7-16-3-6-18(19(13-24)29-16)23-20(25)14-8-11-28-12-9-14/h1-2,4-5,14,16,18-19,22,24H,3,6-13H2,(H,23,25)/t16-,18-,19+/m0/s1	C1C[C@@H]([C@H](O[C@@H]1CCNS(=O)(=O)C2=CC=C(C=C2)F)CO)NC(=O)C3CCOCC3				lincs	LSM-29589;	;formula	C20H29FN2O6S
chebi:42017		chebi:42013	chebi:918		2,4-dinitrophenol		1-hydroxy-2,4-dinitrobenzene	C6H4N2O5	Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O	InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H	2,4-DINITROPHENOL	2,4-DNP	alpha-dinitrophenol	184.10640	2,4-dinitrophenol	UFBJCMHMOXMLKC-UHFFFAOYSA-N	2,4-Dinitrophenol		chebi:39352		wikipedia	2\,4-Dinitrophenol;	;lincs	LSM-20951;	;kegg	C02496;	;formula	C6H4N2O5	184.10640;	;cas	51-28-5;	;metacyc	CPD-8179;	;pmid	15307184	5959282	16661637	9129253	25281383	10509480	10888472	13532746;	;beilstein	1246142;	;pdbechem	DNF;	;gmelin	103005;	;drugbank	DB04528;	;reaxys	1246142
chebi:130566				1-[(1S)-1'-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-1-propanone		InChI=1S/C27H32ClN3O3/c1-3-24(33)31-17-27(10-12-30(13-11-27)15-18-6-4-5-7-21(18)28)25-20-9-8-19(34-2)14-22(20)29-26(25)23(31)16-32/h4-9,14,23,29,32H,3,10-13,15-17H2,1-2H3/t23-/m1/s1	482.015	C27H32ClN3O3	OHNLIOCTEKXPSN-HSZRJFAPSA-N	CCC(=O)N1CC2(CCN(CC2)CC3=CC=CC=C3Cl)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC				lincs	LSM-42115;	;formula	C27H32ClN3O3
chebi:101025				2-[(1S,3R,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		COC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCC4	C21H28N2O6	KXSIODNMTPRENB-BIJSTVTOSA-N	404.458	InChI=1S/C21H28N2O6/c1-27-19(25)10-14-9-16-15-8-13(23-21(26)22-12-4-2-3-5-12)6-7-17(15)29-20(16)18(11-24)28-14/h6-8,12,14,16,18,20,24H,2-5,9-11H2,1H3,(H2,22,23,26)/t14-,16-,18+,20+/m1/s1				lincs	LSM-12398;	;formula	C21H28N2O6
chebi:116085				3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one		InChI=1S/C23H31N3O6S/c1-3-29-18-14-16-17(15-19(18)30-4-2)24-22(33)26(21(16)28)9-5-6-20(27)25-10-7-23(8-11-25)31-12-13-32-23/h14-15H,3-13H2,1-2H3,(H,24,33)	477.576	CCOC1=C(C=C2C(=C1)C(=O)N(C(=S)N2)CCCC(=O)N3CCC4(CC3)OCCO4)OCC	C23H31N3O6S	LHOXOGTWVAVRGV-UHFFFAOYSA-N				lincs	LSM-27541;	;formula	C23H31N3O6S
chebi:91780				(3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-ethoxy-4-phenylmethoxy-3-oxolanol		478.578	C29H34O6	InChI=1S/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3/t25-,26-,27-,28-,29?/m1/s1	ULLNJSBQMBKOJH-VIVFLBMVSA-N	CCOC1[C@@H]([C@H]([C@H](O1)[C@@H](COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O				lincs	LSM-1671;	;formula	C29H34O6
chebi:81114				Ophiopogonone B		COc1ccc(Cc2coc3cc(O)c(C)c(O)c3c2=O)cc1	DVZDRBCAEIJEEA-UHFFFAOYSA-N	C18H16O5	312.31660	InChI=1S/C18H16O5/c1-10-14(19)8-15-16(17(10)20)18(21)12(9-23-15)7-11-3-5-13(22-2)6-4-11/h3-6,8-9,19-20H,7H2,1-2H3				kegg	C17472;	;formula	C18H16O5
chebi:31370				cefmenoxime hydrochloride		2C16H17N9O5S3.HCl	C32H35ClN18O10S6	InChI=1S/2C16H17N9O5S3.ClH/c2*1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7;/h2*5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29);1H/b2*21-8-;/t2*9-,13-;/m11./s1	MPTNDTIREFCQLK-UNVJPQNDSA-N	Cefmenoxime hemihydrochloride	[H+].[Cl-].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O.[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O	1059.57800	CMX	Cefmenoxime HCl	(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrochloride (2:1)	7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydropenam-4-carboxylic acid hydrochloride (2:1)				cas	75738-58-8;	;beilstein	5710303;	;kegg	D01739;	;formula	2C16H17N9O5S3.HCl	C32H35ClN18O10S6
chebi:66959				4-hydroxy-6-(2-oxoheptyl)pyran-2-one		224.254	GHURLXDGHMZIGJ-UHFFFAOYSA-N	4-hydroxy-6-(2-oxoheptyl)-2-pyranone	C1(C=C(C=C(O1)CC(CCCCC)=O)O)=O	4-hydroxy-6-(2-oxoheptyl)-2H-pyran-2-one	InChI=1S/C12H16O4/c1-2-3-4-5-9(13)6-11-7-10(14)8-12(15)16-11/h7-8,14H,2-6H2,1H3	C12H16O4	HTAL	hexanoyltriacetic acid lactone		chebi:75885		reaxys	9915653;	;formula	C12H16O4
chebi:85649				trans-3-methylglutaconyl-PksL		C6H6O3S	C\\C(CC([O-])=O)=C/C(=O)S*	158.17600		chebi:16018		pmid	17234808;	;formula	C6H6O3S
chebi:70619				pentabromopseudilin		Oc1c(Br)cc(Br)cc1-c1[nH]c(Br)c(Br)c1Br	InChI=1S/C10H4Br5NO/c11-3-1-4(9(17)5(12)2-3)8-6(13)7(14)10(15)16-8/h1-2,16-17H	LXMNWKJHYOZUQL-UHFFFAOYSA-N	553.66500	C10H4Br5NO	2,4-Dibromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol				pmid	20973551;	;formula	C10H4Br5NO
chebi:121494				1-(5-fluoro-3-methyl-2-benzofuranyl)-3-thiophen-2-yl-2-propen-1-one		CC1=C(OC2=C1C=C(C=C2)F)C(=O)C=CC3=CC=CS3	286.322	C16H11FO2S	InChI=1S/C16H11FO2S/c1-10-13-9-11(17)4-7-15(13)19-16(10)14(18)6-5-12-3-2-8-20-12/h2-9H,1H3	UWFVQQDZCDAGAY-UHFFFAOYSA-N				lincs	LSM-32937;	;formula	C16H11FO2S
chebi:112814				[[2-[(4,5-dimethyl-2-thiazolyl)amino]-2-oxoethyl]thio]methanethioic acid O-ethyl ester		CCOC(=S)SCC(=O)NC1=NC(=C(S1)C)C	InChI=1S/C10H14N2O2S3/c1-4-14-10(15)16-5-8(13)12-9-11-6(2)7(3)17-9/h4-5H2,1-3H3,(H,11,12,13)	290.429	KLXPSPAVOPNDDU-UHFFFAOYSA-N	C10H14N2O2S3				lincs	LSM-24224;	;formula	C10H14N2O2S3
chebi:61746				(+)-beta-chamigrene		204.35110	(6S)-3,7,7-trimethyl-11-methylidenespiro[5.5]undec-2-ene	(S)-beta-chamigrene	(+)-beta-chamigrene	WLNGPDPILFYWKF-HNNXBMFYSA-N	CC1=CC[C@]2(CC1)C(=C)CCCC2(C)C	InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m0/s1	C15H24		chebi:61744		pmid	15965019	15918888;	;formula	C15H24;	;metacyc	CPD-8241
chebi:101613				2-[(1S,3S,4aR,9aS)-6-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C23H23NO8	COC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5	InChI=1S/C23H23NO8/c1-28-21(26)9-14-8-16-15-7-13(3-5-17(15)32-22(16)20(10-25)31-14)24-23(27)12-2-4-18-19(6-12)30-11-29-18/h2-7,14,16,20,22,25H,8-11H2,1H3,(H,24,27)/t14-,16+,20-,22-/m0/s1	441.432	HFIMGBHSBJMCIP-NEDPJEHSSA-N				lincs	LSM-12976;	;formula	C23H23NO8
chebi:94277				N-[4-[[(4-chlorophenyl)-oxomethyl]amino]phenyl]-2-hydroxybenzamide		InChI=1S/C20H15ClN2O3/c21-14-7-5-13(6-8-14)19(25)22-15-9-11-16(12-10-15)23-20(26)17-3-1-2-4-18(17)24/h1-12,24H,(H,22,25)(H,23,26)	C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)Cl)O	C20H15ClN2O3	366.798	IQLZFDMBGRRLGC-UHFFFAOYSA-N		chebi:22702		lincs	LSM-4904;	;formula	C20H15ClN2O3
chebi:116513				4-chloro-N-[3-(3-methyl-1-piperidinyl)-1,4-dioxo-2-naphthalenyl]benzenesulfonamide		SEURDONILXFGPZ-UHFFFAOYSA-N	InChI=1S/C22H21ClN2O4S/c1-14-5-4-12-25(13-14)20-19(21(26)17-6-2-3-7-18(17)22(20)27)24-30(28,29)16-10-8-15(23)9-11-16/h2-3,6-11,14,24H,4-5,12-13H2,1H3	444.933	CC1CCCN(C1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(C=C4)Cl	C22H21ClN2O4S		chebi:132142		lincs	LSM-27967;	;formula	C22H21ClN2O4S
chebi:31017				(+)-2,7-Dideoxypancratistatin		293.273	DAJUDMPFTLBNMJ-SVUNVAICSA-N	C14H15NO6	(+)-2,7-Dideoxypancratistatin	O[C@@H]1C[C@H](O)[C@H]2[C@@H](NC(=O)c3cc4OCOc4cc23)[C@@H]1O	InChI=1S/C14H15NO6/c16-7-3-8(17)13(18)12-11(7)5-1-9-10(21-4-20-9)2-6(5)14(19)15-12/h1-2,7-8,11-13,16-18H,3-4H2,(H,15,19)/t7-,8+,11-,12+,13+/m0/s1				kegg	C12256;	;formula	C14H15NO6
chebi:16092		chebi:43484	chebi:14479	chebi:24920	chebi:6051		isoquinoline		Isochinolin	2-benzazine	Isoquinoline	ISOQUINOLINE	AWJUIBRHMBBTKR-UHFFFAOYSA-N	129.15860	Benzo[c]pyridine	c1ccc2cnccc2c1	isoquinoline	InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H	2-Benzazine	C9H7N				wikipedia	Isoquinoline;	;beilstein	107549;	;pdbechem	ISQ;	;kegg	C06323;	;hmdb	HMDB34244;	;formula	C9H7N;	;gmelin	3676;	;cas	119-65-3;	;drugbank	DB04329;	;reaxys	107549;	;metacyc	ISOQUINOLINE
chebi:112851				4-fluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine		319.355	C1=CC(=C2C(=C1)SC(=N2)NC3=NC4=C(C=CC=C4S3)F)F	XWIBJZAZVONZEX-UHFFFAOYSA-N	InChI=1S/C14H7F2N3S2/c15-7-3-1-5-9-11(7)17-13(20-9)19-14-18-12-8(16)4-2-6-10(12)21-14/h1-6H,(H,17,18,19)	C14H7F2N3S2				lincs	LSM-24261;	;formula	C14H7F2N3S2
chebi:7498				Nemorensine		Nemorensine	337.411	C(16a)-Homo-21-norsenecionan-11,16a-dione, 12,15-epoxy-1,2,15,20-tetrahydro-, (1alpha,12R,15R)-	CC1C[C@]2(C)CC(=O)O[C@@H]3CCN4CC[C@H](COC(=O)[C@]1(C)O2)[C@H]34	C18H27NO5	DNEINKNDPRUHLP-NDBJNJODSA-N	InChI=1S/C18H27NO5/c1-11-8-17(2)9-14(20)23-13-5-7-19-6-4-12(15(13)19)10-22-16(21)18(11,3)24-17/h11-13,15H,4-10H2,1-3H3/t11?,12-,13-,15-,17-,18-/m1/s1		chebi:25106		cas	50906-96-2;	;kegg	C10353;	;knapsack	C00002102;	;formula	C18H27NO5
chebi:31445				cyclic ADP-ribose		O[C@@H]1[C@H]2COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4n(cnc4c3=N)[C@H](O2)[C@@H]1O	C15H21N5O13P2	Enzyme-activated NAD	541.30050	BQOHYSXSASDCEA-KEOHHSTQSA-N	E-NAD	cyclic adenosine diphosphate ribose	cADPR	InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1	cyclic ADP-D-ribose				wikipedia	CADPR;	;kegg	C13050;	;formula	C15H21N5O13P2;	;patent	US2005065109	WO2006120681	US2005276762;	;cas	119340-53-3;	;metacyc	CPD-14880;	;pmid	22822066	22677461	23343681	22995315	22422046	21176119	22274607	23218671	22547068	23183877;	;reaxys	7064766
chebi:71226				telavancin hydrochloride		Td 6424	Td-6424	telavancin hydrochloride	Vibativ	C80H106C12N11O27P.(HCl)n				cas	560130-42-9;	;kegg	D06057;	;pmid	20140276	20401351	21137625	17073522	18850047	20644442	22095369	19088949	16894408	20208468	14576125	20199969	21572764	15834452	22095816	18985183;	;formula	C80H106C12N11O27P.(HCl)n;	;reaxys	9988179
chebi:129209				(6S,7R,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-phenyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C28H31N3O3/c32-19-25-27(22-15-13-21(14-16-22)12-11-20-7-3-1-4-8-20)24-17-30(18-26(33)31(24)25)28(34)29-23-9-5-2-6-10-23/h2,5-6,9-10,13-16,20,24-25,27,32H,1,3-4,7-8,17-19H2,(H,29,34)/t24-,25+,27-/m1/s1	C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)NC5=CC=CC=C5	C28H31N3O3	VRBTUMPNFWEVOL-CMTIAEDTSA-N	457.565				lincs	LSM-40760;	;formula	C28H31N3O3
chebi:78954				(omega-1)-hydroxy fatty acid		(omega-1)-hydroxy fatty acids		chebi:24654	chebi:35681		formula	
chebi:78084		chebi:132132		hepoxilin B3(1-)		10-hydroxy-(11S,12S)-hepoxilin B3(1-)	C20H31O4	(11S,12S)-epoxy-10-hydroxy-(5Z,8Z,14Z)-icosatrienoate	11R,12S-epoxy-10-hydroxy-(5Z,8Z,14Z)-eicosatrienoate	DWNBPRRXEVJMPO-RNGYDEEPSA-M	10-hydroxy-(11S,12S)-epoxy- (5Z,8Z,14Z)-eicosatrienoate	InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,12-9-,14-11-/t17?,18-,20-/m0/s1	335.459	(5Z,8Z)-10-hydroxy-10-{(2S,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoate	C(\\C([C@H]1[C@H](C/C=C\\CCCCC)O1)O)=C\\C/C=C\\CCCC(=O)[O-]		chebi:62938		pmid	10692117	2180942	11851887	21217101;	;formula	C20H31O4
chebi:107748				1-[4-(2,3-dimethylphenyl)-1-piperazinyl]-2-methyl-1-propanone		260.375	InChI=1S/C16H24N2O/c1-12(2)16(19)18-10-8-17(9-11-18)15-7-5-6-13(3)14(15)4/h5-7,12H,8-11H2,1-4H3	KFWOHYYCXICJDX-UHFFFAOYSA-N	CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C(C)C)C	C16H24N2O				lincs	LSM-19125;	;formula	C16H24N2O
chebi:101627				N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]ethyl]cyclobutanecarboxamide		C1CC(C1)C(=O)NCC[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3	383.483	InChI=1S/C19H33N3O5/c23-13-17-16(21-18(24)12-22-8-10-26-11-9-22)5-4-15(27-17)6-7-20-19(25)14-2-1-3-14/h14-17,23H,1-13H2,(H,20,25)(H,21,24)/t15-,16-,17-/m0/s1	CARWJPWJJJMDHW-ULQDDVLXSA-N	C19H33N3O5		chebi:22475		lincs	LSM-12990;	;formula	C19H33N3O5
chebi:26534				retinals				chebi:17478		formula	
chebi:53564				poly(vinylethylene) macromolecule		poly(vinylethylene)	poly(1-vinylethylene)	(C4H6)n	poly(1,2-butadiene)	1,2-polybutadiene				beilstein	10526584	9754535	9991846;	;formula	(C4H6)n
chebi:112948				N-(4-ethyl-1,2,5-oxadiazol-3-yl)-3,5,6-trimethyl-2-benzofurancarboxamide		ORDJNQPBZKWWFR-UHFFFAOYSA-N	C16H17N3O3	299.325	CCC1=NON=C1NC(=O)C2=C(C3=CC(=C(C=C3O2)C)C)C	InChI=1S/C16H17N3O3/c1-5-12-15(19-22-18-12)17-16(20)14-10(4)11-6-8(2)9(3)7-13(11)21-14/h6-7H,5H2,1-4H3,(H,17,19,20)				lincs	LSM-24358;	;formula	C16H17N3O3
chebi:44485		chebi:7269	chebi:44483		N-ethylmaleimide		N-ethylmaleimide	N-Ethylmaleimide	125.12530	CCN1C(=O)C=CC1=O	HDFGOPSGAURCEO-UHFFFAOYSA-N	1-ethyl-1H-pyrrole-2,5-dione	Ethylmaleimide	InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3	C6H7NO2	NEM	N-ETHYLMALEIMIDE		chebi:55417		wikipedia	N-Ethylmaleimide;	;lincs	LSM-4219;	;kegg	C02441;	;formula	125.12530	C6H7NO2;	;cas	128-53-0;	;metacyc	N-ETHYLMALEIMIDE;	;pmid	24211707	12232209	6501266	18499511;	;beilstein	112448;	;pdbechem	NEQ;	;gmelin	405614;	;drugbank	DB02967;	;reaxys	112448
chebi:15383		chebi:18468	chebi:97	chebi:10766	chebi:10778	chebi:10765		(4S)-limonene		136.23404	XMGQYMWWDOXHJM-SNVBAGLBSA-N	(-)-(4S)-Limonene	(-)-(S)-Limonene	4alphaH-p-mentha-1,8-diene	(S)-(-)-p-mentha-1,8-diene	(S)-1-methyl-4-(1-methylethenyl)cyclohexene	(4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene	L-limonene	C10H16	[H][C@@]1(CCC(C)=CC1)C(C)=C	L-Limonen	(4S)-limonene	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1	(S)-p-mentha-1,8-diene	(4S)-1-methyl-4-isopropenylcyclohex-1-ene	(4S)-4-isopropenyl-1-methylcyclohexene	(-)-(S)-limonene	(-)-Limonene		chebi:15384		beilstein	2323991;	;kegg	C00521;	;gmelin	363574;	;formula	C10H16;	;lipid_maps_instance	LMPR0102090002;	;cas	5989-54-8;	;knapsack	C00000803
chebi:15498		chebi:1804	chebi:20335	chebi:11974		4-chlorobenzoyl-CoA		4-Chlorobenzoyl coa	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-chlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C28H39ClN7O17P3S	4-Cba-coa	4-Chlorobenzoyl coenzyme A	InChI=1S/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1	906.08622	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1	Coenzyme A, S-(4-chlorobenzoate)	4-Chlorobenzoyl-CoA	DEPSOKCZMQPCBI-TYHXJLICSA-N		chebi:23136		cas	117380-98-0;	;um-bbd_compid	c0190;	;kegg	C06387;	;pmid	8218302;	;formula	C28H39ClN7O17P3S
chebi:105578				3-(5-methyl-2-furanyl)-1-[4-(2-pyrimidinyl)-1-piperazinyl]-2-propen-1-one		C16H18N4O2	InChI=1S/C16H18N4O2/c1-13-3-4-14(22-13)5-6-15(21)19-9-11-20(12-10-19)16-17-7-2-8-18-16/h2-8H,9-12H2,1H3	298.340	CC1=CC=C(O1)C=CC(=O)N2CCN(CC2)C3=NC=CC=N3	ZQASEDXTLUSBAI-UHFFFAOYSA-N				lincs	LSM-16941;	;formula	C16H18N4O2
chebi:71187				3beta-hydroxy-4alpha-carboxysteroid		a 3beta-hydroxysteroid-4alpha-carboxylate	3beta-hydroxysteroid-4alpha-carboxylic acid	3beta-hydroxy-4alpha-carboxysteroids	3beta-hydroxysteroid-4alpha-carboxylic acids		chebi:35348		formula	
chebi:35000				Testosterone decanoate		C29H46O3	Testosterone decanoate	InChI=1S/C29H46O3/c1-4-5-6-7-8-9-10-11-27(31)32-26-15-14-24-23-13-12-21-20-22(30)16-18-28(21,2)25(23)17-19-29(24,26)3/h20,23-26H,4-19H2,1-3H3/t23-,24-,25-,26-,28-,29-/m0/s1	LBERVHLCXUMDOT-MPZZESAYSA-N	17beta-Hydroxyandrost-4-en-3-one decanoate	CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	442.675				cas	5721-91-5;	;kegg	D08573	C14607;	;formula	C29H46O3
chebi:8977				SB 206553		QJQORSLQNXDVGE-UHFFFAOYSA-N	SB 206553	C17H16N4O	InChI=1S/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22)	292.336	Cn1ccc2cc3N(CCc3cc12)C(=O)Nc1cccnc1				lincs	LSM-2800;	;kegg	C11740;	;formula	C17H16N4O
chebi:97735				LSM-9114		InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20-,21-,22+/m0/s1	C25H35N3O6	XYLRKRISJMFHFX-XXBFSGCESA-N	C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC	473.563		chebi:24995		lincs	LSM-9114;	;formula	C25H35N3O6
chebi:68874				alpha-glutinol		C30H50O	InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24-,27-,28+,29-,30+/m1/s1	[H][C@@]12CC[C@@H](O)C(C)(C)C1=CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C	426.71740	HFSACQSILLSUII-VXRRTDEQSA-N				pmid	22032651;	;formula	C30H50O
chebi:30021		chebi:47569		L-selenomethionine		C5H11NO2Se	C[Se]CC[C@H](N)C(O)=O	L-selenomethionine	(2S)-2-amino-4-(methylseleno)butanoic acid	RJFAYQIBOAGBLC-BYPYZUCNSA-N	196.10638	InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1		chebi:27585		cas	3211-76-5;	;pdbechem	MSE;	;kegg	C05335;	;hmdb	HMDB03966;	;formula	C5H11NO2Se
chebi:88651				1,1'-Oxybisoctane		C16H34O	1-(octyloxy)octane	CCCCCCCCOCCCCCCCC	InChI=1S/C16H34O/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-16H2,1-2H3	242.441	NKJOXAZJBOMXID-UHFFFAOYSA-N		chebi:25698		hmdb	HMDB61856;	;pmid	23947045	24421258;	;formula	C16H34O
chebi:67513				9-Demethoxy-18-demethylgardneramine		368.42630	InChI=1S/C21H24N2O4/c1-25-12-5-15-19(17(6-12)26-2)22-20-21(15)8-16-14(10-27-20)13-7-18(21)23(16)9-11(13)3-4-24/h3,5-6,13-14,16,18,24H,4,7-10H2,1-2H3/b11-3+/t13-,14-,16-,18-,21+/m0/s1	JHEWUOHZDCTKBI-QPUYBBDMSA-N	C21H24N2O4	[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\\C1=C/CO)=Nc1c(OC)cc(OC)cc41				pmid	21425787;	;formula	C21H24N2O4
chebi:108428				N-[[3-[(3-chlorophenyl)sulfamoyl]-4-methylanilino]-sulfanylidenemethyl]-4-fluorobenzamide		CC1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC=C(C=C2)F)S(=O)(=O)NC3=CC(=CC=C3)Cl	C21H17ClFN3O3S2	NCOKQDHZCJTXLX-UHFFFAOYSA-N	477.962	InChI=1S/C21H17ClFN3O3S2/c1-13-5-10-17(24-21(30)25-20(27)14-6-8-16(23)9-7-14)12-19(13)31(28,29)26-18-4-2-3-15(22)11-18/h2-12,26H,1H3,(H2,24,25,27,30)				lincs	LSM-19804;	;formula	C21H17ClFN3O3S2
chebi:94576				(2S)-2-methylbutanoic acid [(1S,7S,8S,8aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-2-oxanyl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester		InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22+/m0/s1	CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O	AJLFOPYRIVGYMJ-GJYIOPSLSA-N	C23H34O5	390.514		chebi:18946		lincs	LSM-5461;	;formula	C23H34O5
chebi:88425				PI(16:1(9Z)/16:0)		PI(16:1w7/16:0)	Phosphatidylinositol(16:1/16:0)	[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(16:1n7/16:0)	C41H77O13P	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O	809.018	InChI=1S/C41H77O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,33,36-41,44-48H,3-12,14,16-32H2,1-2H3,(H,49,50)/b15-13-/t33-,36?,37-,38?,39?,40?,41-/m1/s1	PI(16:1/16:0)	1-Palmitoleoyl-2-palmitoyl-sn-glycero-3-phosphoinositol	PIno(32:1)	PIno(16:1/16:0)	1-(9Z-Hexadecenoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	PI(16:1n7/16:0)	Phosphatidylinositol(16:1w7/16:0)	Phosphatidylinositol(16:1n7/16:0)	Phosphatidylinositol(32:1)	RNXWIPLNUTUDRT-YHSIYXGOSA-N	PIno(16:1w7/16:0)	PI(32:1)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09797;	;metacyc	Phosphatidylinositols;	;formula	C41H77O13P;	;pmid	20671299
chebi:35370				(25R)-5beta-spirostan-1beta,3alpha-diol		(25R)-5beta-spirostan-1beta,3alpha-diol	C27H44O4	NCLLSOCDVMFDSK-FQXYYZOXSA-N	InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1	432.63586	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)[C@H](O)C[C@@H](O)C2	(25R)-5beta-spirostane-1beta,3alpha-diol				formula	C27H44O4
chebi:129159				(2S,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile		373.448	C23H23N3O2	VZJYGGMRAJVGFO-FSSWDIPSSA-N	InChI=1S/C23H23N3O2/c24-14-20-22(18-11-9-17(10-12-18)16-6-2-1-3-7-16)21(15-27)26(20)23(28)19-8-4-5-13-25-19/h4-6,8-13,20-22,27H,1-3,7,15H2/t20-,21+,22+/m1/s1	C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@@H]3C#N)C(=O)C4=CC=CC=N4)CO				lincs	LSM-40710;	;formula	C23H23N3O2
chebi:49080				marmesin		CC(C)(O)C1Cc2cc3ccc(=O)oc3cc2O1	FWYSBEAFFPBAQU-UHFFFAOYSA-N	2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one	C14H14O4	InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3	246.25856				beilstein	85846	200868;	;formula	C14H14O4
chebi:110456				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)OC	OLENBHWSUKSNPF-PZMSFCMUSA-N	C23H28N2O7S	476.545	InChI=1S/C23H28N2O7S/c1-25(2)22(27)12-16-11-19-18-9-14(7-8-20(18)32-23(19)21(13-26)31-16)24-33(28,29)17-6-4-5-15(10-17)30-3/h4-10,16,19,21,23-24,26H,11-13H2,1-3H3/t16-,19-,21+,23+/m0/s1		chebi:35358		lincs	LSM-21903;	;formula	C23H28N2O7S
chebi:91567				2-(4-chloro-N-(2-chloro-1-oxoethyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide		449.371	C23H26Cl2N2O3	RMLMLLHAWZPLLR-UHFFFAOYSA-N	COC1=CC=C(C=C1)C(C(=O)NC2CCCCC2)N(C3=CC=C(C=C3)Cl)C(=O)CCl	InChI=1S/C23H26Cl2N2O3/c1-30-20-13-7-16(8-14-20)22(23(29)26-18-5-3-2-4-6-18)27(21(28)15-24)19-11-9-17(25)10-12-19/h7-14,18,22H,2-6,15H2,1H3,(H,26,29)				lincs	LSM-1366;	;formula	C23H26Cl2N2O3
chebi:111057				1-(4-fluorophenyl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CNC	C29H41FN4O5	544.659	QNMRQELCDYNENZ-ZAACQVCWSA-N	InChI=1S/C29H41FN4O5/c1-19-17-34(20(2)18-35)28(36)25-15-24(33-29(37)32-23-10-8-22(30)9-11-23)12-13-26(25)39-21(3)7-5-6-14-38-27(19)16-31-4/h8-13,15,19-21,27,31,35H,5-7,14,16-18H2,1-4H3,(H2,32,33,37)/t19-,20+,21+,27+/m0/s1		chebi:24995		lincs	LSM-22500;	;formula	C29H41FN4O5
chebi:70415				1beta-hydroxyfriedelin		1beta-hydroxy-3-oxo-D:A-friedooleanane	BFXGCIAJMLLIBE-NYCLATEYSA-N	(1R,4R,4aS,6aS,6bR,8aR,12aR,12bS,14aR,14bS)-1-hydroxy-4,4a,6b,8a,11,11,12b,14a-octamethylicosahydropicen-3(2H)-one	C30H50O2	442.71680	C[C@H]1C(=O)C[C@@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C	InChI=1S/C30H50O2/c1-19-20(31)17-21(32)24-27(19,5)10-9-22-28(24,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(22,30)7/h19,21-24,32H,9-18H2,1-8H3/t19-,21+,22-,23+,24+,26+,27+,28+,29+,30-/m0/s1		chebi:36130		pmid	20958014;	;formula	C30H50O2;	;reaxys	20006447
chebi:89055				DG(20:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)		DAG(20:1n9/20:5n3)	Diacylglycerol	DG(20:1w9/20:5w3)	Diglyceride	1-Eicosenoyl-2-eicosapentaenoyl-sn-glycerol	DG(20:1n9/20:5n3)	DAG(40:6)	DAG(20:1/20:5)	669.030	KXSTZGDSFQAWPR-KFALEISNSA-N	Diacylglycerol(20:1n9/20:5n3)	InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,30,32,41,44H,3-5,7,9-11,13,15-16,21-23,25,27-29,31,33-40H2,1-2H3/b8-6-,14-12-,19-17-,20-18-,26-24-,32-30-/t41-/m0/s1	DG(20:1/20:5)	Diacylglycerol(40:6)	Diacylglycerol(20:1w9/20:5w3)	DAG(20:1w9/20:5w3)	(2S)-1-hydroxy-3-[(11Z)-icos-11-enoyloxy]propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate	Diacylglycerol(20:1/20:5)	C43H72O5	DG(40:6)	O(C[C@](CO)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])C(CCCCCCCCC/C=C\\CCCCCCCC)=O		chebi:18035		hmdb	HMDB07404;	;pmid	20671299;	;formula	C43H72O5
chebi:72787				4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate		4-aminophenyl beta-D-ribofuranoside 5-phosphate	UKBUHWIOGWAJEO-DBIOUOCHSA-N	Nc1ccc(cc1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	4-(beta-D-ribofuranosyl)aniline 5'-phosphate	4-(5-O-phospho-beta-D-ribofuranosyl)aminobenzene	4-(5-O-phospho-beta-D-ribofuranosyl)aniline	InChI=1S/C11H16NO7P/c12-7-3-1-6(2-4-7)11-10(14)9(13)8(19-11)5-18-20(15,16)17/h1-4,8-11,13-14H,5,12H2,(H2,15,16,17)/t8-,9-,10-,11+/m1/s1	(1S)-1-(4-aminophenyl)-1,4-anhydro-5-O-phosphono-D-ribitol	C11H16NO7P	305.22100				metacyc	CPD-7652;	;reaxys	22529182;	;formula	C11H16NO7P;	;pmid	12142414
chebi:67748				Trigohownin G, (rel)-		[H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@@]1([H])[C@@H](OC(C)=O)[C@@](OC(=O)c3ccccc3)([C@@H](O)[C@@H](C)[C@]21O)C(C)=C	BHWJAJREPXENPW-GUDQYKIVSA-N	794.83740	C42H50O15	InChI=1S/C42H50O15/c1-21(2)42(57-37(49)29-18-14-11-15-19-29)32(47)23(4)40(50)30-20-22(3)33(52-24(5)43)41(30,51)38(55-27(8)46)39(9,56-36(48)28-16-12-10-13-17-28)34(53-25(6)44)31(40)35(42)54-26(7)45/h10-19,22-23,30-35,38,47,50-51H,1,20H2,2-9H3/t22-,23+,30-,31-,32-,33-,34-,35+,38+,39+,40-,41+,42-/m0/s1				pmid	21520897;	;formula	C42H50O15
chebi:30792				cis-bis(2,2'-bipyridine)dichloridoosmium(1+)		Osmium bis(2,2'-bipyridine)chloride	WRLBRNFVBJIBFV-UHFFFAOYSA-L	InChI=1S/2C10H8N2.2ClH.Os/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;/h2*1-8H;2*1H;/q;;;;+3/p-2	(OC-6-22)-bis(2,2'-bipyridine)dichloridoosmium(1+)	cis-[Os(bpy)2Cl2](+)	Cl[Os+]123(Cl)[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=CC=CC=[N]31	573.50340	C20H16Cl2N4Os				cas	79982-56-2;	;gmelin	387488	62989;	;formula	C20H16Cl2N4Os
chebi:110300				2-[(1R,3R,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C25H29N3O5	451.516	C1CC1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5	TUZKBHQBMODFEV-USHXRURQSA-N	InChI=1S/C25H29N3O5/c29-14-22-24-20(11-18(32-22)12-23(30)26-13-15-6-7-15)19-10-17(8-9-21(19)33-24)28-25(31)27-16-4-2-1-3-5-16/h1-5,8-10,15,18,20,22,24,29H,6-7,11-14H2,(H,26,30)(H2,27,28,31)/t18-,20+,22-,24-/m1/s1				lincs	LSM-21749;	;formula	C25H29N3O5
chebi:123799				(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		InChI=1S/C30H46N4O4/c1-22-18-34(23(2)21-35)30(36)27-17-26(32(4)5)10-11-28(27)38-24(3)9-7-8-16-37-29(22)20-33(6)19-25-12-14-31-15-13-25/h10-15,17,22-24,29,35H,7-9,16,18-21H2,1-6H3/t22-,23-,24-,29+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	ZQLCRBSTGDSWQO-HGPRPZRGSA-N	C30H46N4O4	526.712		chebi:24995		lincs	LSM-35241;	;formula	C30H46N4O4
chebi:104525				N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C22H33N5O5S/c1-15-10-26(4)16(2)13-32-19-8-7-17(24-33(29,30)21-12-25(3)14-23-21)9-18(19)22(28)27(5)11-20(15)31-6/h7-9,12,14-16,20,24H,10-11,13H2,1-6H3/t15-,16+,20-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)C	479.595	SSHPSTSVPAJXGJ-YRNRMSPPSA-N	C22H33N5O5S		chebi:24995		lincs	LSM-15889;	;formula	C22H33N5O5S
chebi:121161				[9-(benzenesulfonyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl]-(4-methylphenyl)methanone		CC1=CC=C(C=C1)C(=O)C2=C(C3=CC4=C(C=C3N=C2)OCCO4)S(=O)(=O)C5=CC=CC=C5	445.489	InChI=1S/C25H19NO5S/c1-16-7-9-17(10-8-16)24(27)20-15-26-21-14-23-22(30-11-12-31-23)13-19(21)25(20)32(28,29)18-5-3-2-4-6-18/h2-10,13-15H,11-12H2,1H3	OJBZUEUAQQWDJV-UHFFFAOYSA-N	C25H19NO5S		chebi:76224		lincs	LSM-32604;	;formula	C25H19NO5S
chebi:87139				3-oxochol-4-en-24-oyl-CoA		3-oxochol-4-en-24-oyl-coenzyme A	3-oxo-26,27-bisnorchol-4-en-24-oyl-CoA	C45H70N7O18P3S	InChI=1S/C45H70N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h20,23-25,28-32,36-38,42,56-57H,6-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3-oxo-26,27-bisnorchol-4-en-24-oyl-coenzyme A	1122.06000	VVQGMUPGBRZRFY-ABDXREKHSA-N		chebi:52135		metacyc	CPD-13696;	;formula	C45H70N7O18P3S
chebi:87827				N-acetyl-L-methionine sulfoximine(1-)		C7H13N2O4S	221.255	N-acetylmethionine sulfoximine(1-)	N-acetylmethioninate sulfoximine	(2S)-2-acetamido-4-(S-methanesulfonimidoyl)butanoate	N-acetyl-L-methionine sulfoximine	InChI=1S/C7H14N2O4S/c1-5(10)9-6(7(11)12)3-4-14(2,8)13/h6,8H,3-4H2,1-2H3,(H,9,10)(H,11,12)/p-1/t6-,14?/m0/s1	N-acetyl-L-methioninate sulfoximine	NBUSDVOJMKDYAH-TZKMECQKSA-M	[O-]C(=O)[C@H](CCS(=N)(=O)C)NC(C)=O		chebi:59874		formula	C7H13N2O4S
chebi:132078				N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyrate		N-(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl-gamma-aminobutanoate	N-[15(S)-HPETE]-gamma-aminobutyrate	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoyl]-gamma-aminobutanoate	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoate	N-[15(S)-HPETE]-gamma-aminobutanoate	N-15-(S)-HPETE-GABA(1-)	C24H38NO5	InChI=1S/C24H39NO5/c1-2-3-13-17-22(30-29)18-14-11-9-7-5-4-6-8-10-12-15-19-23(26)25-21-16-20-24(27)28/h4-5,8-11,14,18,22,29H,2-3,6-7,12-13,15-17,19-21H2,1H3,(H,25,26)(H,27,28)/p-1/b5-4-,10-8-,11-9-,18-14+/t22-/m0/s1	4-{[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]amino}butanoate	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoyl]-gamma-aminobutyrate	420.563	C(CCC)C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(NCCCC([O-])=O)=O)OO	MGNPEOZYWFYMNH-ORLNMRMGSA-M		chebi:133575	chebi:35757		pmid	17493578;	;formula	C24H38NO5
chebi:61730				9-O-acetyl-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide		CD60b	9-O-Ac-alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	1290.35560	9-O-Acetylated GD3	(Gal)1 (Glc)1 (Neu5Ac)1 (Neu5Ac9Ac)1 (Cer)1	9-O-Ac-alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	9-O-Acetyl-GD3	C55H92N3O30R	9-O-Ac-GD3	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O		chebi:36544		kegg	G00169;	;pmid	1371229	8530426	12374193;	;formula	C55H92N3O30R
chebi:84411				3-dehydrosphingoid base(1+)		C3H7NO2R	3-ketosphingoid base(1+)	a 3-oxo-sphingoid base	[NH3+][C@@H](CO)C([*])=O	3-oxosphingoid base(1+)	89.09260				formula	C3H7NO2R
chebi:80874				Nigakilactone H		424.48470	C22H32O8	CO[C@@H]1[C@@H](O)[C@@H]2[C@]3(C)[C@@H](C[C@H]4OC(=O)C[C@@](O)([C@]1(C)O)[C@@]24C)[C@H](C)C=C(OC)C3=O	WTMHOKZZJFYIGE-FCESQLEQSA-N	InChI=1S/C22H32O8/c1-10-7-12(28-5)17(25)19(2)11(10)8-13-20(3)16(19)15(24)18(29-6)21(4,26)22(20,27)9-14(23)30-13/h7,10-11,13,15-16,18,24,26-27H,8-9H2,1-6H3/t10-,11+,13-,15+,16-,18-,19+,20-,21-,22+/m1/s1				cas	30248-06-7;	;kegg	C17032;	;formula	C22H32O8
chebi:29141				2-methyl-1-hydroxybutylthiamine diphosphate		3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylbutyl)-5-{2-[hydroxy(phosphonooxy)phosphoryl]ethyl}-4-methyl-1,3-thiazol-3-ium	1-hydroxy-2-methylbutyl-thiamine pyrophosphate	495.44844	1-hydroxy-2-methylbutyl-thiamine diphosphate	2-methyl-1-hydroxybutyl-thiamine diphosphate	InChI=1S/C17H28N4O7P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(31-17)6-7-29(23,24)28-30(25,26)27/h8,10,15,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1	CCC(C)C(O)c1sc(CCP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N	2-methyl-1-hydroxybutyl-thiamine pyrophosphate	C17H29N4O7P2S	MOEKSHHMFNQKPI-UHFFFAOYSA-O	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-2-(1-hydroxy-2-methylbutyl)-4-methyl-1,3-thiazol-3-ium				formula	C17H29N4O7P2S
chebi:133374				13,14-dihydro-15-keto-PGF2alpha (1-)		VKTIONYPMSCHQI-XAGFEHLVSA-M	353.474	13,14-dihydro-15-oxo-PGF2alpha	C1[C@@H]([C@@H]([C@H]([C@@H]1O)CCC(CCCCC)=O)C/C=C\\CCCC(=O)[O-])O	InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t16-,17-,18+,19-/m1/s1	C20H33O5				pmid	17449869;	;formula	C20H33O5
chebi:133576				p-tolyl beta-D-glucuronide(1-)		C13H15O7	p-tolyl beta-D-glucuronidate	p-cresol beta-D-glucuronide(1-)	JPAUCQAJHLSMQW-XPORZQOISA-M	p-cresyl beta-D-glucuronide(1-)	283.255	InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/p-1/t8-,9-,10+,11-,13+/m0/s1	p-cresol glucuronidate	p-cresol glucuronide(1-)	p-cresyl glucuronide(1-)	p-cresyl glucuronidate	p-cresol beta-D-glucuronidate	p-cresyl beta-D-glucuronidate	4-methylphenyl beta-D-glucopyranosiduronate	O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C)C([O-])=O		chebi:63551	chebi:35757		formula	C13H15O7
chebi:32063				propylparaben		n-Propyl p-hydroxybenzoate	propyl paraben	Propyl p-hydroxybenzoate	n-Propyl 4-hydroxybenzoate	p-Hydroxybenzoic propyl ester	propyl 4-hydroxybenzoate	QELSKZZBTMNZEB-UHFFFAOYSA-N	180.20050	p-Hydroxypropyl benzoate	CCCOC(=O)c1ccc(O)cc1	Propyl parahydroxybenzoate	4-Hydroxybenzoic acid propyl ester	p-Oxybenzoesaeurepropylester	InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3	4-Hydroxybenzoic acid, propyl ester	C10H12O3	p-Hydroxybenzoic acid propyl ester		chebi:36054	chebi:85122		wikipedia	Propylparaben;	;kegg	D01422;	;hmdb	HMDB32574;	;formula	C10H12O3;	;cas	94-13-3;	;pmid	21705745	21645663	21492176	22249112	21549034	21608130	22305363	22237600	22165009	21886901	22177019	22220814	22337803;	;reaxys	1103245
chebi:52029				dilC18(3) dye		C59H97ClN2O4	[O-]Cl(=O)(=O)=O.[H]C(=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C	2-[3-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium perchlorate	DiI	933.86500	3H-Indolium, 2-[3-(1,3-dihydro-3,3-dimethyl-1-octadecyl-2H-indol-2-ylidene)-1-propenyl]-3,3-dimethyl-1-octadecyl-, perchlorate	InChI=1S/C59H97N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50-60-54-46-39-37-44-52(54)58(3,4)56(60)48-43-49-57-59(5,6)53-45-38-40-47-55(53)61(57)51-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h37-40,43-49H,7-36,41-42,50-51H2,1-6H3;(H,2,3,4,5)/q+1;/p-1	DilC18(3)	JVXZRNYCRFIEGV-UHFFFAOYSA-M		chebi:37987		formula	C59H97ClN2O4
chebi:15408		chebi:94	chebi:18486	chebi:10777		(-)-isopiperitenone		(4R)-p-mentha-1,8-dien-3-one	(6R)-isoperitenone	(-)-isopiperitenone	SEZLYIWMVRUIKT-SECBINFHSA-N	(-)-Isopiperitenone	(-)-(4R)-Isopiperitenone	[H][C@@]1(CCC(C)=CC1=O)C(C)=C	(6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-one	C10H14O	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m1/s1	150.21756		chebi:50110		um-bbd_compid	c0671;	;cas	80995-97-7;	;kegg	C02485;	;formula	C10H14O;	;lipid_maps_instance	LMPR01020030	LMPR0102090009;	;beilstein	5849572;	;knapsack	C00000809
chebi:18302		chebi:2020	chebi:20528	chebi:11194	chebi:75912		1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide		5'-ProFAR	InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1	1-(5-O-phosphono-beta-D-ribofuranosyl)-5-[(5-O-phosphono-beta-D-ribofuranosylamino)methylideneamino]-1H-imidazole-4-carboxamide	QOUSHGMTBIIAHR-KEOHHSTQSA-N	N-(5'-Phosphoribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide	5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide	N-(5'-Phospho-D-ribosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide	C15H25N5O15P2	577.33100	NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1\\N=C\\N[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	Phosphoribosyl-formimino-AICAR-phosphate	1-(5-Phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide		chebi:37290		kegg	C04896;	;reaxys	874842;	;formula	C15H25N5O15P2;	;pmid	8990314
chebi:34252				2-(4-Hydroxybenzyl)isoindole-1,3-dione		C15H11NO3	OLOKGSWYKBEWSH-UHFFFAOYSA-N	253.253	Oc1ccc(CN2C(=O)c3ccccc3C2=O)cc1	2-(4-Hydroxybenzyl)isoindole-1,3-dione	InChI=1S/C15H11NO3/c17-11-7-5-10(6-8-11)9-16-14(18)12-3-1-2-4-13(12)15(16)19/h1-8,17H,9H2				cas	24124-24-1;	;kegg	C14264;	;formula	C15H11NO3
chebi:40594				5-[(2-acetamidoethyl)amino]naphthalene-1-sulfonic acid		N-Acetyl-N'-(5-sulfo-1-naphthyl)ethylenediamine	5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHYLAMINE	N-acetyl-N'-(5-sulfonic-1-naphthyl) ethylene diamine	1,5-Aedans	AED	InChI=1S/C14H16N2O4S/c1-10(17)15-8-9-16-13-6-2-5-12-11(13)4-3-7-14(12)21(18,19)20/h2-7,16H,8-9H2,1H3,(H,15,17)(H,18,19,20)	FBZFLXJHAMMUQM-UHFFFAOYSA-N	5-[(2-acetamidoethyl)amino]naphthalene-1-sulfonic acid	N-(aminoethyl)-5-naphthylamine-l-sulfonic acid	5-((2-(acetylamino)ethyl)amino)-1-naphthalenesulfonic acid	CC(=O)NCCNc1cccc2c(cccc12)S(O)(=O)=O	308.35300	C14H16N2O4S		chebi:38210		cas	50402-62-5;	;pdbechem	AEN;	;formula	C14H16N2O4S;	;beilstein	2760789;	;pmid	4745664	6180015;	;reaxys	2760789
chebi:64686				7-formamidino-7-deazaguanine		C7H8N6O	archaeosine base	7-formamidino-7-carbaguanine	2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide	NC(=N)c1c[nH]c2nc(N)[nH]c(=O)c12	192.17800	G(+) base	InChI=1S/C7H8N6O/c8-4(9)2-1-11-5-3(2)6(14)13-7(10)12-5/h1H,(H3,8,9)(H4,10,11,12,13,14)	OBTVXWQPGMKACK-UHFFFAOYSA-N				pmid	22032275	9242689;	;formula	C7H8N6O
chebi:6700				Matrine		ZSBXGIUJOOQZMP-JLNYLFASSA-N	O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34	InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1	248.364	Matrine	C15H24N2O				cas	519-02-8;	;kegg	C10774;	;knapsack	C00002227;	;formula	C15H24N2O
chebi:99917				N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-(1-piperidinyl)propanamide		QYROUQDLUMQXKE-SESVDKBCSA-N	InChI=1S/C22H34ClN3O5S/c23-17-5-4-6-19(15-17)32(29,30)25-20-8-7-18(31-21(20)16-27)9-11-24-22(28)10-14-26-12-2-1-3-13-26/h4-6,15,18,20-21,25,27H,1-3,7-14,16H2,(H,24,28)/t18-,20-,21+/m0/s1	C1CCN(CC1)CCC(=O)NCC[C@@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC(=CC=C3)Cl	C22H34ClN3O5S	488.042				lincs	LSM-11296;	;formula	C22H34ClN3O5S
chebi:97645				LSM-9024		InChI=1S/C26H29F2N3O3/c1-30-22-13-31-21(8-7-19(26(31)34)16-5-3-2-4-6-16)24(30)23(20(22)14-32)25(33)29-12-15-9-17(27)11-18(28)10-15/h5,7-11,20,22-24,32H,2-4,6,12-14H2,1H3,(H,29,33)/t20-,22-,23+,24+/m0/s1	C26H29F2N3O3	CN1[C@H]2CN3C(=CC=C(C3=O)C4=CCCCC4)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCC5=CC(=CC(=C5)F)F	MBUIMBFODARIMW-IQFVJIFQSA-N	469.525		chebi:46770		lincs	LSM-9024;	;formula	C26H29F2N3O3
chebi:103037				N-[(2S,3R,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-methylbenzenesulfonamide		YSHLOQAWMNLOEI-YMPZKCBVSA-N	C24H30N2O5S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3	458.572	InChI=1S/C24H30N2O5S/c1-17-6-9-21(10-7-17)32(29,30)25-22-11-8-20(31-23(22)16-27)14-24(28)26-13-12-18-4-2-3-5-19(18)15-26/h2-7,9-10,20,22-23,25,27H,8,11-16H2,1H3/t20-,22-,23-/m1/s1				lincs	LSM-14383;	;formula	C24H30N2O5S
chebi:128892				(6R,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CC=CC=N5	C28H31N3O3	InChI=1S/C28H31N3O3/c32-19-25-28(22-13-11-21(12-14-22)9-5-8-20-6-1-2-7-20)24-17-30(18-27(34)31(24)25)26(33)16-23-10-3-4-15-29-23/h3-4,10-15,20,24-25,28,32H,1-2,6-8,16-19H2/t24-,25-,28+/m0/s1	NAUONXSUQMPPJH-PNIUZAESSA-N	457.565				lincs	LSM-40444;	;formula	C28H31N3O3
chebi:76102				laudanine(1+)		MPYHGNAJOKCMAQ-UHFFFAOYSA-O	1-(3-hydroxy-4-methoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium	InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/p+1	344.42470	C20H26NO4	COc1ccc(CC2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1O				formula	C20H26NO4
chebi:102756				(3S)-2-tert-butylsulfinyl-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-N-[3-(4-morpholinyl)propyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		InChI=1S/C35H48N4O4S/c1-35(2,3)44(42)39-25-29-24-30(34(41)36-16-8-17-38-18-21-43-22-19-38)37-33(32(29)31(39)15-20-40)28-14-7-13-27(23-28)12-6-11-26-9-4-5-10-26/h7,13-14,23-24,26,31,40H,4-5,8-11,15-22,25H2,1-3H3,(H,36,41)/t31-,44?/m0/s1	OLTIGOGRQNQZFN-RQPUMPGKSA-N	620.847	C35H48N4O4S	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C#CCC4CCCC4)C(=O)NCCCN5CCOCC5				lincs	LSM-14102;	;formula	C35H48N4O4S
chebi:105494				1-[4-(3-chloro-2,4,6-trifluorophenyl)sulfonyl-1-piperazinyl]ethanone		356.750	CC(=O)N1CCN(CC1)S(=O)(=O)C2=C(C(=C(C=C2F)F)Cl)F	InChI=1S/C12H12ClF3N2O3S/c1-7(19)17-2-4-18(5-3-17)22(20,21)12-9(15)6-8(14)10(13)11(12)16/h6H,2-5H2,1H3	NJTIJFAEEKEFSS-UHFFFAOYSA-N	C12H12ClF3N2O3S		chebi:35358		lincs	LSM-16857;	;formula	C12H12ClF3N2O3S
chebi:107303				(2R,4R)-N-(1H-benzimidazol-2-ylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide		BBIRKSILZBXBGJ-KDYSTLNUSA-N	537.531	C29H26F3N3O4	InChI=1S/C29H26F3N3O4/c30-29(31,32)22-11-9-20(10-12-22)21-13-25(28(37)33-15-26-34-23-3-1-2-4-24(23)35-26)39-27(14-21)38-17-19-7-5-18(16-36)6-8-19/h1-13,21,27,36H,14-17H2,(H,33,37)(H,34,35)/t21-,27+/m0/s1	C1[C@H](C=C(O[C@H]1OCC2=CC=C(C=C2)CO)C(=O)NCC3=NC4=CC=CC=C4N3)C5=CC=C(C=C5)C(F)(F)F				lincs	LSM-18657;	;formula	C29H26F3N3O4
chebi:85325				1-allyl-4-hydroxy-2-oxo-N-(1,3-thiazol-2-yl)-1,2-dihydroquinoline-3-carboxamide		327.35800	Oc1c(C(=O)Nc2nccs2)c(=O)n(CC=C)c2ccccc12	C16H13N3O3S	KZDRPIVEHVRWMC-UHFFFAOYSA-N	4-hydroxy-2-oxo-1-(prop-2-en-1-yl)-N-(1,3-thiazol-2-yl)-1,2-dihydroquinoline-3-carboxamide	InChI=1S/C16H13N3O3S/c1-2-8-19-11-6-4-3-5-10(11)13(20)12(15(19)22)14(21)18-16-17-7-9-23-16/h2-7,9,20H,1,8H2,(H,17,18,21)		chebi:29347		reaxys	26434485;	;formula	C16H13N3O3S;	;pmid	21390037
chebi:57863				ADP-D-glycero-D-manno-heptose(2-)		617.35180	C17H25N5O16P2	adenine 5'-[3-(D-glycero-D-manno-heptopyranosyl) diphosphate]	[H][C@@]1(OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO	ADP-D-glycero-D-manno-heptose dianion	KMSFWBYFWSKGGR-RQWOTHMISA-L	InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-2/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17?/m1/s1				formula	C17H25N5O16P2
chebi:41136				(9bR)-9b-(3-methylphenyl)-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one		281.37314	(R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-5(9BH)-ONE	C17H15NOS	(9bR)-9b-(3-methylphenyl)-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one				pdbechem	BM1;	;formula	C17H15NOS
chebi:103512				1-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		C33H49N5O6	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3	GBDHSNMZLIRBLK-ZQIPMTRKSA-N	611.773	InChI=1S/C33H49N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,39H,10-12,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24-,25+,30+/m0/s1		chebi:24995		lincs	LSM-14856;	;formula	C33H49N5O6
chebi:2497				Adynerin		C30H44O7	CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]44CC[C@H](C6=CC(=O)OC6)[C@@]4(C)CC[C@H]35)C2)O[C@H](C)[C@@H]1O	516.667	BYZQVAOKDQTHHP-QFUJVLJYSA-N	Adynerin	Adynerigenin 3-O-beta-D-diginoside	InChI=1S/C30H44O7/c1-17-26(32)22(33-4)15-25(35-17)36-20-6-9-27(2)19(14-20)5-11-29-23(27)8-10-28(3)21(7-12-30(28,29)37-29)18-13-24(31)34-16-18/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,25+,26+,27+,28-,29+,30-/m1/s1		chebi:38092		cas	35109-93-4;	;kegg	C08845;	;knapsack	C00003600;	;formula	C30H44O7
chebi:65843				5-O-ethyl embelin		C19H30O4	CCCCCCCCCCCC1=C(O)C(=O)C=C(OCC)C1=O	5-ethoxy-2-hydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione	5-ethoxy-2-hydroxy-3-undecyl-1,4-benzoquinone	InChI=1S/C19H30O4/c1-3-5-6-7-8-9-10-11-12-13-15-18(21)16(20)14-17(19(15)22)23-4-2/h14,21H,3-13H2,1-2H3	BKAZNQWWINLHDW-UHFFFAOYSA-N	322.43910		chebi:132124	chebi:47985	chebi:67273		pmid	16254827;	;formula	C19H30O4;	;reaxys	10027880
chebi:53263				poly(pyrrole-2,5,-diyl)		(C4H3N)n	polypyrrole	poly(pyrrole)	PPy	poly(1H-pyrrole-2,5-diyl)				formula	(C4H3N)n
chebi:74877				Trp-Val		InChI=1S/C16H21N3O3/c1-9(2)14(16(21)22)19-15(20)12(17)7-10-8-18-13-6-4-3-5-11(10)13/h3-6,8-9,12,14,18H,7,17H2,1-2H3,(H,19,20)(H,21,22)/t12-,14-/m0/s1	WV	Tryptophyl-Valine	303.35620	L-Trp-L-Val	LWFWZRANSFAJDR-JSGCOSHPSA-N	L-tryptophyl-L-valine	tryptophylvaline	CC(C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O	C16H21N3O3		chebi:46761		hmdb	HMDB29096;	;reaxys	8007710;	;formula	C16H21N3O3
chebi:63734				ketone hydrate		ketone hydrates	OC(O)([*])[*]		chebi:63732		
chebi:71495				alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	ZTOKCBJDEGPICW-GWPISINRSA-N	alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	Manalpha1-3(Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(12(5-39)55-30(15)53)60-31-16(36-9(2)42)21(47)28(13(6-40)58-31)61-34-26(52)29(62-33-25(51)23(49)18(44)11(4-38)57-33)19(45)14(59-34)7-54-32-24(50)22(48)17(43)10(3-37)56-32/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34+/m1/s1	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	Mana1-6(Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	910.82210	C34H58N2O26	Manalpha1-6(Manalpha1-3)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta		chebi:53458		pmid	19443021	25568069;	;formula	C34H58N2O26
chebi:107393				2-methyl-3-[(5-methyl-3-nitro-6-oxo-1-cyclohexa-2,4-dienylidene)methylamino]-4-quinazolinone		CC1=CC(=CC(=CNN2C(=NC3=CC=CC=C3C2=O)C)C1=O)[N+](=O)[O-]	InChI=1S/C17H14N4O4/c1-10-7-13(21(24)25)8-12(16(10)22)9-18-20-11(2)19-15-6-4-3-5-14(15)17(20)23/h3-9,18H,1-2H3	C17H14N4O4	OGEMWQJUYOVMRD-UHFFFAOYSA-N	338.318				lincs	LSM-18747;	;formula	C17H14N4O4
chebi:103829				1-[[(4R,5R)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea		InChI=1S/C29H35F2N3O5S/c1-19-16-34(20(2)18-35)40(37,38)28-13-10-22(9-8-21-6-4-5-7-21)14-26(28)39-27(19)17-33(3)29(36)32-25-15-23(30)11-12-24(25)31/h10-15,19-21,27,35H,4-7,16-18H2,1-3H3,(H,32,36)/t19-,20+,27+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@@H](C)CO	CROBQSVNIOLQSN-JVAFGIKQSA-N	C29H35F2N3O5S	575.669				lincs	LSM-15173;	;formula	C29H35F2N3O5S
chebi:22231				acylglycerone phosphate		acylglycerone phosphates	acylglycerone phosphate		chebi:24356		formula	
chebi:80579				norcodeine		norcodeinum	3-methoxy-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-ol	(-)-N-norcodeine	norcodeina	norcodeine	HKOIXWVRNLGFOR-KOFBORESSA-N	285.338	C17H19NO3	N-Desmethylcodeine	InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/t10-,11+,12-,16-,17-/m0/s1	[C@@]123C4=C5C(=CC=C4C[C@H]([C@@]1(C=C[C@@H]([C@@H]2O5)O)[H])NCC3)OC	N-demethylcodeine				wikipedia	Norcodeine;	;kegg	C16576;	;hmdb	HMDB60657;	;formula	C17H19NO3;	;cas	467-15-2;	;reaxys	93708
chebi:31063				19-hydroxytetrangulol		QPPVCGOBYRQSAG-UHFFFAOYSA-N	C19H12O5	320.29558	OCc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3ccc2c1	1,8-dihydroxy-3-(hydroxymethyl)tetraphene-7,12-dione	InChI=1S/C19H12O5/c20-8-9-6-10-4-5-12-17(15(10)14(22)7-9)19(24)11-2-1-3-13(21)16(11)18(12)23/h1-7,20-22H,8H2	19-Hydroxytetrangulol	1,8-dihydroxy-3-(hydroxymethyl)benzo[a]anthracene-7,12-dione				kegg	C12399;	;formula	C19H12O5
chebi:8504				prostanoic acid		prostan-1-oic acid	C20H38O2	CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(O)=O	310.51452	WGJJROVFWIXTPA-OALUTQOASA-N	InChI=1S/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/t18-,19-/m0/s1	Prostanoic acid	7-[(1S,2S)-2-octylcyclopentyl]heptanoic acid		chebi:15904	chebi:35744	chebi:26607		kegg	C02064;	;formula	C20H38O2;	;lipid_maps_instance	LMFA03010000;	;beilstein	5744307;	;pmid	6234649;	;reaxys	5744307
chebi:13170				Ser-tRNA(Sec)		Ser-tRNA(Sec)		chebi:2651		kegg	C06481
chebi:65523				brevipolide B		HEYOPWSFHOXZQH-SOBDBXMASA-N	InChI=1S/C23H24O8/c1-13(29-21(27)11-8-15-6-9-16(25)10-7-15)22(28)17-12-18(17)23(30-14(2)24)19-4-3-5-20(26)31-19/h3,5-11,13,17-19,23,25H,4,12H2,1-2H3/b11-8-/t13?,17-,18-,19+,23-/m0/s1	C23H24O8	1-[(1S,2S)-2-{(S)-(acetyloxy)[(2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl]methyl}cyclopropyl]-1-oxopropan-2-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate	[H][C@@]1(CC=CC(=O)O1)[C@@H](OC(C)=O)[C@@]1([H])C[C@@H]1C(=O)C(C)OC(=O)\\C=C/c1ccc(O)cc1	428.43190		chebi:75885	chebi:47622		pmid	19422206;	;formula	C23H24O8;	;reaxys	21155676
chebi:127726				(6R,7S,8R)-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		447.527	CC(C)NC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC	InChI=1S/C26H29N3O4/c1-17(2)27-26(32)28-14-22-25(23(16-30)29(22)24(31)15-28)20-10-6-18(7-11-20)4-5-19-8-12-21(33-3)13-9-19/h6-13,17,22-23,25,30H,14-16H2,1-3H3,(H,27,32)/t22-,23-,25-/m0/s1	JIIQCTZKSPLLJR-LSQMVHIFSA-N	C26H29N3O4				lincs	LSM-39283;	;formula	C26H29N3O4
chebi:32587				2-hydroxybenzoyl-CoA		887.64086	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	salicoyl-coenzyme A	o-hydroxybenzoyl-coenzyme A	C28H40N7O18P3S	YTKKDFTVSNSVEE-TYHXJLICSA-N	salicoyl-CoA	2-hydroxybenzoyl-coenzyme A	o-hydroxybenzoyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O	InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1		chebi:24678		pmid	19757094;	;formula	C28H40N7O18P3S;	;reaxys	20087216
chebi:25017				leucine		131.17296	InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)	2-amino-4-methylpentanoic acid	(RS)-Leucine	Leu	Hleu	CC(C)CC(N)C(O)=O	ROHFNLRQFUQHCH-UHFFFAOYSA-N	Leuzin	DL-Leucine	(+-)-Leucine	L	Leucin	leucine	C6H13NO2		chebi:22918	chebi:33704		wikipedia	Leucine;	;beilstein	636005;	;kegg	C16439;	;gmelin	50203;	;formula	C6H13NO2;	;lipid_maps_instance	LMFA01100048;	;cas	328-39-2;	;reaxys	636005;	;pmid	17439666
chebi:66540				laccaridione A		InChI=1S/C22H24O6/c1-6-11(2)7-12(3)15-9-14-8-13-10-16(26-4)19(23)21(25)17(13)20(24)18(14)22(27-5)28-15/h7-11,22,24H,6H2,1-5H3/b12-7+	384.42240	FBVTWLBYMYCVOT-KPKJPENVSA-N	10-hydroxy-1,7-dimethoxy-3-[(2E)-4-methylhex-2-en-2-yl]-1H-benzo[g]isochromene-8,9-dione	C22H24O6	CCC(C)\\C=C(C)\\C1=Cc2cc3C=C(OC)C(=O)C(=O)c3c(O)c2C(OC)O1		chebi:25622	chebi:47985		patent	DE10037982;	;pmid	18422912	11213295;	;formula	C22H24O6;	;reaxys	8723634
chebi:105020				1-[3-(dimethylsulfamoyl)phenyl]-3-[(5-methyl-2-furanyl)methylideneamino]thiourea		C15H18N4O3S2	CKXMFNMWIIFQLD-UHFFFAOYSA-N	InChI=1S/C15H18N4O3S2/c1-11-7-8-13(22-11)10-16-18-15(23)17-12-5-4-6-14(9-12)24(20,21)19(2)3/h4-10H,1-3H3,(H2,17,18,23)	366.461	CC1=CC=C(O1)C=NNC(=S)NC2=CC(=CC=C2)S(=O)(=O)N(C)C		chebi:35358		lincs	LSM-16383;	;formula	C15H18N4O3S2
chebi:106794				N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		C29H42FN3O6S	InChI=1S/C29H42FN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21-,22-,28-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C	KDWFAOIYLGHTDK-SOLZYKTISA-N	579.726		chebi:24995		lincs	LSM-18149;	;formula	C29H42FN3O6S
chebi:102495				N-[(2S,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide		InChI=1S/C23H32ClFN2O4S/c1-17(13-27(18(2)16-28)14-19-7-5-6-8-22(19)24)23(31-4)15-26(3)32(29,30)21-11-9-20(25)10-12-21/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18-,23+/m0/s1	IVUAVXPBXQRVFC-IUKKYPGJSA-N	C[C@@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC	487.029	C23H32ClFN2O4S		chebi:35358		lincs	LSM-13844;	;formula	C23H32ClFN2O4S
chebi:32812				4-hydroxy-L-glutamate(1-)		hydrogen 4-hydroxy-L-glutamate	[NH3+][C@@H](CC(O)C([O-])=O)C([O-])=O	162.12076	(2S)-2-azaniumyl-4-hydroxypentanedioate	InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,3?/m0/s1	C5H8NO5	(2S)-2-ammonio-4-hydroxypentanedioate	HBDWQSHEVMSFGY-SCQFTWEKSA-M		chebi:59814		formula	C5H8NO5
chebi:44437				2'-O-[(S)-hydroxy(methylamino)methyl]-5-methyluridine 5'-(dihydrogen phosphate)		2'-O-[(S)-hydroxy(methylamino)methyl]-5-methyluridine 5'-(dihydrogen phosphate)	C12H20N3O10P	1-(O2-(METHYLCARBAMOYL)-O5-HYDROXYPHOSPHINYL-BETA-D-RIBOFURANOSYL)THYMINE	[H]O[C@]([H])(O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H])n1c([H])c(c(=O)n([H])c1=O)C([H])([H])[H])N([H])C([H])([H])[H]	InChI=1S/C12H20N3O10P/c1-5-3-15(11(18)14-9(5)17)10-8(25-12(19)13-2)7(16)6(24-10)4-23-26(20,21)22/h3,6-8,10,12-13,16,19H,4H2,1-2H3,(H,14,17,18)(H2,20,21,22)/t6-,7-,8-,10-,12-/m1/s1	397.27518	NBDRJSHPMIOFTH-HWBCSAMOSA-N		chebi:39457		pdbechem	NMT;	;formula	C12H20N3O10P
chebi:63681				[2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol		OC(C1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F	InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2	[2,8-bis(trifluoromethyl)quinolin-4-yl](piperidin-2-yl)methanol	XEEQGYMUWCZPDN-UHFFFAOYSA-N	378.31220	alpha-2-piperidinyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol	C17H16F6N2O	alpha-2-Piperidinyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol		chebi:35681		cas	53230-10-7	49752-90-1;	;lincs	LSM-5180;	;kegg	C07633	D04895;	;reaxys	766168;	;formula	C17H16F6N2O
chebi:16778		chebi:12252	chebi:20780	chebi:2282		apigenin 7-O-beta-D-glucoside		C21H20O10	KMOUJOKENFFTPU-QNDFHXLGSA-N	Apigetrin	C1=2C(C(C=C(O1)C=3C=CC(O)=CC3)=O)=C(C=C(C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O	Cosmosioside	5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside	7-O-beta-D-Glucosyl-5,7,4'-trihydroxyflavone	Apigenin 7-O-glucoside	apigenin 7-O-beta-D-glucoside	7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1	432.378	Cosmosiin	Cosmetin		chebi:22798		wikipedia	Apigetrin;	;lincs	LSM-2286;	;kegg	C04608;	;hmdb	HMDB37340;	;formula	C21H20O10;	;cas	578-74-5;	;metacyc	APIGENIN-7-O-BETA-D-GLUCOSIDE;	;pmid	17186490	21656359	19112896	21756194;	;knapsack	C00001017;	;reaxys	65669
chebi:31602		chebi:130072		fentanyl citrate		N-(1-phenethyl-4-piperidinyl)propionanilide dihydrogen citrate	C28H36N2O8	phentanyl citrate	N-(1-phenethyl-4-piperidyl)propionanilide citrate	N-(1-phenethylpiperidin-4-yl)-N-phenylpropionamide citrate	N-(1-phenethyl-4-piperidyl)propionanilide dihydrogen citrate	InChI=1S/C22H28N2O.C6H8O7/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,21H,2,13-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)	N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide 2-hydroxypropane-1,2,3-tricarboxylate	IVLVTNPOHDFFCJ-UHFFFAOYSA-N	fentanyl dihydrogen citrate	OC(=O)CC(O)(CC(O)=O)C(O)=O.CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1	N-phenyl-N-[1-(2-phenylethyl)-4-piperidyl]propanamide citrate	fentanyl monocitrate	528.59400				kegg	D01399;	;formula	C28H36N2O8	528.59400;	;cas	990-73-8;	;drugbank	DB00813;	;reaxys	4121500;	;pmid	6481762	11448232
chebi:105553				N-(4-propan-2-ylphenyl)-1-[(1,3,3-trimethyl-2-oxo-5-indolyl)sulfonyl]-4-piperidinecarboxamide		C26H33N3O4S	InChI=1S/C26H33N3O4S/c1-17(2)18-6-8-20(9-7-18)27-24(30)19-12-14-29(15-13-19)34(32,33)21-10-11-23-22(16-21)26(3,4)25(31)28(23)5/h6-11,16-17,19H,12-15H2,1-5H3,(H,27,30)	483.625	CC(C)C1=CC=C(C=C1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)N(C(=O)C4(C)C)C	MSUDPAVPOMLQGP-UHFFFAOYSA-N				lincs	LSM-16916;	;formula	C26H33N3O4S
chebi:132900				(+)-homalomenol A		homalomenol A	C15H26O2	238.366	(1R,3aR,4R,7S,7aR)-3a,7-dimethyl-1-(2-methylprop-1-en-1-yl)octahydro-1H-indene-4,7-diol	[C@@]12([C@@H](CC[C@@]([C@@]1([C@H](CC2)C=C(C)C)[H])(O)C)O)C	FKMCEEHVCIIPLE-ZSAUSMIDSA-N	InChI=1S/C15H26O2/c1-10(2)9-11-5-7-14(3)12(16)6-8-15(4,17)13(11)14/h9,11-13,16-17H,5-8H2,1-4H3/t11-,12-,13-,14+,15+/m1/s1		chebi:35681	chebi:26878		cas	145400-03-9;	;pmid	18975180	17511005	1368861;	;formula	C15H26O2;	;reaxys	5810527
chebi:86653				H b S OH		InChI=1S/C18H22O6/c1-11-8-14(22-2)18(15(9-11)23-3)24-16(10-19)17(21)12-4-6-13(20)7-5-12/h4-9,16-17,19-21H,10H2,1-3H3	334.141638424	C18H22O6	CC1=CC(=C(C(=C1)OC)OC(CO)C(C2=CC=C(C=C2)O)O)OC	AWLMTDODKBTTRQ-UHFFFAOYSA-N				formula	C18H22O6
chebi:39246				nonadecanoic acid		n-nonadecanoic acid	InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)	nonadecanoic acid	CCCCCCCCCCCCCCCCCCC(O)=O	19:00	298.50380	n-Nonadecanoic acid	ISYWECDDZWTKFF-UHFFFAOYSA-N	C19:0	C19H38O2	nonadecylic acid	Nonadecylic acid		chebi:15904	chebi:39418		wikipedia	Nonadecylic_acid;	;cas	646-30-0;	;kegg	C16535;	;hmdb	HMDB00772;	;formula	C19H38O2;	;lipid_maps_instance	LMFA01010019;	;beilstein	1786261;	;pmid	19086541	18827358;	;reaxys	1786261
chebi:80640				2-n-Propyl-3-pentenoic acid		3-En-valproic acid	3-Ene-VPA	InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,5,7H,4,6H2,1-2H3,(H,9,10)/b5-3-	CCCC(\\C=C/C)C(O)=O	C8H14O2	WTMAHJABDOHPDJ-HYXAFXHYSA-N	142.19560		chebi:62499		cas	72010-19-6;	;kegg	C16654;	;formula	C8H14O2
chebi:57705				UDP-N-acetyl-alpha-D-glucosamine(2-)		CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	605.33780	uridine 5'-[3-(acetamido-2-deoxy-alpha-D-glucopyranosyl) diphosphate]	UDP-N-acetyl-alpha-D-glucosamine	InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1	LFTYTUAZOPRMMI-CFRASDGPSA-L	UDP-N-acetyl-alpha-D-glucosamine dianion	C17H25N3O17P2				beilstein	4286654;	;formula	C17H25N3O17P2
chebi:118993				1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(3-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]-3-(2-methoxyphenyl)urea		COC1=CC=CC=C1NC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCN3C=C(N=N3)C4=CN=CC=C4	InChI=1S/C23H28N6O4/c1-32-21-7-3-2-6-18(21)25-23(31)26-19-9-8-17(33-22(19)15-30)10-12-29-14-20(27-28-29)16-5-4-11-24-13-16/h2-7,11,13-14,17,19,22,30H,8-10,12,15H2,1H3,(H2,25,26,31)/t17-,19+,22-/m0/s1	452.507	IYNBDOOKZCJAQL-KPLVRAHFSA-N	C23H28N6O4				lincs	LSM-30442;	;formula	C23H28N6O4
chebi:60870				aza fatty acid anion		aza FA anions	aza FA anion	aza fatty acid anions		chebi:61008	chebi:28868		
chebi:91019				2-aminothiophenol		C6H7NS	2-aminobenzene-1-thiol	2-Aminobenzenethiol	o-Aminothiophenol	2-Aminophenyl mercaptan	2-Mercaptoaniline	VRVRGVPWCUEOGV-UHFFFAOYSA-N	2-Amino-1-mercaptobenzene	2-Mercaptaniline	o-Aminobenzenethiol	InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2	o-Mercaptoaniline	o-Aminophenyl mercaptan	125.193	1-Amino-2-mercaptobenzene	C=1(C=CC=CC1N)S		chebi:82711		beilstein	606076;	;cas	40451-21-6	137-07-5;	;pmid	26661932;	;formula	C6H7NS;	;reaxys	606076
chebi:50095				bucladesine		dibutyryl cyclic AMP	InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1	dibutyryladenosine 3',5'-cyclic monophosphate	N(6),O(2')-dibutyryladenosine 3',5'-monophosphate	3',5'-cyclic AMP dibutyrate	CJGYSWNGNKCJSB-YVLZZHOMSA-N	N(6),O(2')-dibutyryl cyclic 3',5'-AMP	CCCC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1OC(=O)CCC	N(6),O(2')-dibutyryl-3',5'-cyclic AMP	bucladesine	dibutyryladenosine cyclic monophosphate	dibutyryl adenosine 3',5'-cyclic phosphate	N(6),O(2')-dibutyryl cAMP	dibutyryl cAMP	6-N-butanoyl-2'-O-butanoyladenosine 3',5'-(hydrogen phosphate)	469.38582	N(6),O(2')-dibutyryl cyclic AMP	dibutyryl cyclic adenosine 3',5'-monophosphate	dibutyryl-3',5'-AMP	dibutyryl adenosine 3',5'-monophosphate	bucladesina	N(6),O(2')-dibutyryl adenosine 3',5'-cyclic monophosphate	dibutyryl cyclic 3',5'-adenylic acid	N(6),2'-O-dibutyryl cyclic AMP	N(6),2'-O-dibutyryl cAMP	C18H24N5O8P	dibutyryl 3',5'-cyclic AMP	bucladesinum		chebi:19834	chebi:50477	chebi:22965		beilstein	871714;	;lincs	LSM-1926;	;kegg	D07546;	;formula	C18H24N5O8P;	;cas	362-74-3;	;pmid	15231695;	;reaxys	871714
chebi:104566				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C22H34F3N3O5S	509.585	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C	InChI=1S/C22H34F3N3O5S/c1-6-34(30,31)26-17-7-8-19-18(11-17)21(29)27(4)13-20(32-5)15(2)12-28(16(3)14-33-19)10-9-22(23,24)25/h7-8,11,15-16,20,26H,6,9-10,12-14H2,1-5H3/t15-,16+,20-/m1/s1	QTXSGNVPDCTZEW-GQIGUUNPSA-N		chebi:24995		lincs	LSM-15930;	;formula	C22H34F3N3O5S
chebi:45831				5-phenyl-1,2,5-thiadiazolidin-3-one 1,1-dioxide		C8H8N2O3S	LDCZCUKQWRZSDT-UHFFFAOYSA-N	1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE	InChI=1S/C8H8N2O3S/c11-8-6-10(14(12,13)9-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,11)	212.22680	5-phenyl-1,2,5-thiadiazolidin-3-one 1,1-dioxide	[H]N1C(=O)C([H])([H])N(c2c([H])c([H])c([H])c([H])c2[H])S1(=O)=O				pdbechem	T2D;	;formula	C8H8N2O3S
chebi:91865				2-methyl-N-(5-methyl-3-isoxazolyl)-1,1,4-trioxo-3H-1$l^\{6\},2-benzothiazine-3-carboxamide		CC1=CC(=NO1)NC(=O)C2C(=O)C3=CC=CC=C3S(=O)(=O)N2C	SPTMROWPYQRZSX-UHFFFAOYSA-N	C14H13N3O5S	335.337	InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,12H,1-2H3,(H,15,16,19)				lincs	LSM-1791;	;formula	C14H13N3O5S
chebi:43997		chebi:21855	chebi:43992		N(6),N(6)-dimethyl-L-lysine		CN(C)CCCC[C@H](N)C(O)=O	N(epsilon)-dimethyl-L-lysine	(S)-2-amino-6-dimethylaminohexanoic acid	N(6),N(6)-Dimethyl-L-lysine	N(epsilon),N(epsilon)-dimethyllysine	InChI=1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m0/s1	N(6),N(6)-dimethyl-L-lysine	XXEWFEBMSGLYBY-ZETCQYMHSA-N	N(epsilon)-dimethyllysine	Epsilon N-dimethyllysine	N(epsilon),N(epsilon)-dimethyl-L-lysine	Lys(Me2)	N(6),N(6)-dimethyllysine	C8H18N2O2	174.24070		chebi:83822		cas	2259-86-1;	;pdbechem	MLY;	;pmid	2504290	6450198	6863304	3773934	5212577;	;formula	C8H18N2O2;	;reaxys	2355193
chebi:69001				dysolenticin E		InChI=1S/C30H48O4/c1-18(2)25(32)30(33)16-19(17-34-30)20-10-14-29(7)22-8-9-23-26(3,4)24(31)12-13-27(23,5)21(22)11-15-28(20,29)6/h8,18-21,23-24,31,33H,9-17H2,1-7H3/t19?,20-,21-,23-,24+,27+,28-,29+,30?/m0/s1	CC(C)C(=O)C1(O)CC(CO1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	UTRFMZZTJWAJPP-RADKDSRJSA-N	(3alpha,13alpha,14beta,17alpha,20xi)-3,23-dihydroxy-21,23-epoxylanost-7-en-24-one	C30H48O4	472.69970		chebi:59780		pmid	21954912;	;formula	C30H48O4;	;reaxys	22011333
chebi:120978				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-furanylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]thio]acetamide		C24H22N4O5S	InChI=1S/C24H22N4O5S/c29-23(25-17-8-9-20-21(13-17)32-12-11-31-20)16-34-24-27-26-22(15-33-18-5-2-1-3-6-18)28(24)14-19-7-4-10-30-19/h1-10,13H,11-12,14-16H2,(H,25,29)	478.522	GIBYBGGRZZHPJA-UHFFFAOYSA-N	C1COC2=C(O1)C=CC(=C2)NC(=O)CSC3=NN=C(N3CC4=CC=CO4)COC5=CC=CC=C5				lincs	LSM-32421;	;formula	C24H22N4O5S
chebi:65754				diandraflavone		576.54590	InChI=1S/C28H32O13/c1-11-23(32)15(31)8-18(38-11)22-17(37-2)9-19-21(25(22)34)14(30)7-16(40-19)12-3-5-13(6-4-12)39-28-27(36)26(35)24(33)20(10-29)41-28/h3-7,9,11,15,18,20,23-24,26-29,31-36H,8,10H2,1-2H3/t11-,15-,18-,20-,23+,24-,26+,27-,28-/m1/s1	GJQWEXQXMZQZBX-BFPHBORISA-N	C28H32O13	(6R)-2,6-anhydro-1,5-dideoxy-6-{2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4-oxo-4H-chromen-6-yl}-D-arabino-hexitol	[H][C@@]1(C[C@@H](O)[C@@H](O)[C@@H](C)O1)c1c(OC)cc2oc(cc(=O)c2c1O)-c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1		chebi:25401		reaxys	10049443;	;formula	C28H32O13;	;pmid	22978218	15270576
chebi:77030				3-(5-oxoisoxazolin-4-yl)-L-alanine		beta-(isoxazolin-5-on-4-yl)-L-alanine	3-(5-oxo-2,5-dihydro-1,2-oxazol-4-yl)-L-alanine	172.13870	InChI=1S/C6H8N2O4/c7-4(5(9)10)1-3-2-8-12-6(3)11/h2,4,8H,1,7H2,(H,9,10)/t4-/m0/s1	N[C@@H](Cc1c[nH]oc1=O)C(O)=O	LVNJBTYSYFSYFG-BYPYZUCNSA-N	C6H8N2O4		chebi:83822		pmid	8889043;	;formula	C6H8N2O4;	;reaxys	4842550
chebi:82606				1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol)(1-)		SFURGELIJOUFHC-XXEWDYRMSA-M	1,2-dibutyryl-sn-glycero-3-phospho-(1-D-myo-inositol)	(2R)-2,3-bis(butyryloxy)propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	1,2-dibutanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol)(1-)	473.38660	C17H30O13P	CCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC	InChI=1S/C17H31O13P/c1-3-5-10(18)27-7-9(29-11(19)6-4-2)8-28-31(25,26)30-17-15(23)13(21)12(20)14(22)16(17)24/h9,12-17,20-24H,3-8H2,1-2H3,(H,25,26)/p-1/t9-,12-,13-,14+,15-,16-,17-/m1/s1		chebi:57880		pmid	15247229;	;formula	C17H30O13P
chebi:105335				4-(4-acetyloxyphenyl)benzoic acid [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] ester		CC(=O)OC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OCC(=O)N(C)CC(=O)NC3=CC=CC=C3Cl	InChI=1S/C26H23ClN2O6/c1-17(30)35-21-13-11-19(12-14-21)18-7-9-20(10-8-18)26(33)34-16-25(32)29(2)15-24(31)28-23-6-4-3-5-22(23)27/h3-14H,15-16H2,1-2H3,(H,28,31)	WTBGCJYVPQZDJI-UHFFFAOYSA-N	494.925	C26H23ClN2O6				lincs	LSM-16698;	;formula	C26H23ClN2O6
chebi:50459				2,5-diphenylfuran		220.266	2,5-diphenylfuran	C16H12O	VUPDHIIPAKIKAB-UHFFFAOYSA-N	PPF	O1C(C2=CC=CC=C2)=CC=C1C3=CC=CC=C3	InChI=1S/C16H12O/c1-3-7-13(8-4-1)15-11-12-16(17-15)14-9-5-2-6-10-14/h1-12H		chebi:50457		cas	955-83-9;	;beilstein	146933;	;formula	C16H12O
chebi:113715				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		HYMZOYYGWSDRHJ-VPYPWEPUSA-N	516.632	C30H36N4O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C30H36N4O4/c1-21-17-34(22(2)20-35)29(36)26-16-25(32-30(37)31-24-12-8-5-9-13-24)14-15-27(26)38-28(21)19-33(3)18-23-10-6-4-7-11-23/h4-16,21-22,28,35H,17-20H2,1-3H3,(H2,31,32,37)/t21-,22-,28-/m0/s1				lincs	LSM-25147;	;formula	C30H36N4O4
chebi:109764				2-(2-chlorophenyl)-5-(2-methylpropylamino)-4-oxazolecarbonitrile		NOIRNXCAWABLAT-UHFFFAOYSA-N	CC(C)CNC1=C(N=C(O1)C2=CC=CC=C2Cl)C#N	275.734	C14H14ClN3O	InChI=1S/C14H14ClN3O/c1-9(2)8-17-14-12(7-16)18-13(19-14)10-5-3-4-6-11(10)15/h3-6,9,17H,8H2,1-2H3				lincs	LSM-21192;	;formula	C14H14ClN3O
chebi:108384				1-(4-chloro-3-methoxyphenyl)sulfonylazepane		VFGFTDOTXGPWKW-UHFFFAOYSA-N	303.806	C13H18ClNO3S	InChI=1S/C13H18ClNO3S/c1-18-13-10-11(6-7-12(13)14)19(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3	COC1=C(C=CC(=C1)S(=O)(=O)N2CCCCCC2)Cl		chebi:35358		lincs	LSM-19760;	;formula	C13H18ClNO3S
chebi:125561				2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide		ALJIEVIJBAJISI-UHFFFAOYSA-N	InChI=1S/C21H22N4O2/c1-13(26)14-8-10-16(11-9-14)24-25-19(20(22)27)18-17-7-5-4-6-15(17)12-21(2,3)23-18/h4-11,24H,12H2,1-3H3,(H2,22,27)	CC(=O)C1=CC=C(C=C1)NN=C(C2=NC(CC3=CC=CC=C32)(C)C)C(=O)N	362.426	C21H22N4O2		chebi:76224		lincs	LSM-37089;	;formula	C21H22N4O2
chebi:82270				Bis(chloromethyl) ether		InChI=1S/C2H4Cl2O/c3-1-5-2-4/h1-2H2	C2H4Cl2O	BCME	ClCOCCl	HRQGCQVOJVTVLU-UHFFFAOYSA-N	114.95900		chebi:25698		cas	542-88-1;	;kegg	C19158;	;formula	C2H4Cl2O
chebi:28077		chebi:45308	chebi:26577	chebi:8858		rifampicin		(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1(4,7).0(5,28)]triaconta-1(28),1(29),2,4,9,19,21,25,27-nonaen-13-yl acetate	Rifampin	JQXXHWHPUNPDRT-WLSIYKJHSA-N	CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\\C=N\\N1CCN(C)CC1)c(O)c4c3C2=O	3-(((4-Methyl-1-piperazinyl)imino)methyl)rifamycin SV	Rifampicin	InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1	rifamcin	rifampicinum	rifampicina	822.94020	C43H58N4O12	rifampicin	RFP		chebi:26580		wikipedia	Rifampicin;	;cas	13292-46-1;	;pdbechem	RFP;	;kegg	D00211	C06688;	;hmdb	HMDB15179;	;formula	C43H58N4O12;	;patent	US3342810	NL6509961;	;beilstein	5723476;	;drugbank	DB01045;	;reaxys	5723476
chebi:98223				N-[(2S,3R,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide		JKKDNXFJBMMQFP-YQVWRLOYSA-N	434.511	C20H26N4O5S	InChI=1S/C20H26N4O5S/c25-13-19-17(24-20(26)18-12-21-10-11-22-18)7-6-16(29-19)8-9-23-30(27,28)14-15-4-2-1-3-5-15/h1-5,10-12,16-17,19,23,25H,6-9,13-14H2,(H,24,26)/t16-,17+,19+/m0/s1	C1C[C@H]([C@H](O[C@@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=NC=CN=C3				lincs	LSM-9602;	;formula	C20H26N4O5S
chebi:42311				2',3'-dideoxy-3'-fluoro-5'-O-trityluridine		2',3'-dideoxy-3'-fluoro-5'-O-trityluridine	InChI=1S/C28H25FN2O4/c29-23-18-26(31-17-16-25(32)30-27(31)33)35-24(23)19-34-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26H,18-19H2,(H,30,32,33)/t23-,24+,26+/m0/s1	472.50758	[H]c1c([H])c([H])c(c([H])c1[H])C(OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])c([H])c(=O)n([H])c2=O)C([H])([H])[C@]1([H])F)(c1c([H])c([H])c([H])c([H])c1[H])c1c([H])c([H])c([H])c([H])c1[H]	GJNIPWYJQUGERM-BFLUCZKCSA-N	2,3-DEOXY-3-FLUORO-5-O-TRITYLURIDINE	C28H25FN2O4		chebi:48441		pdbechem	DUX;	;formula	C28H25FN2O4
chebi:106380				1-[[(2S,3S)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		444.568	CCCNC(=O)N(C)C[C@@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CCCC3)[C@H](C)CO)C	FYPIPCFJMPJNQJ-CSODHUTKSA-N	InChI=1S/C24H36N4O4/c1-5-10-25-24(31)27(4)14-21-16(2)13-28(17(3)15-29)23(30)20-11-19(12-26-22(20)32-21)18-8-6-7-9-18/h8,11-12,16-17,21,29H,5-7,9-10,13-15H2,1-4H3,(H,25,31)/t16-,17+,21+/m0/s1	C24H36N4O4		chebi:35618		lincs	LSM-17739;	;formula	C24H36N4O4
chebi:95715				N-[[(4R,5S)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		FRFGYBSWUNYCIP-DQCZWYHMSA-N	InChI=1S/C30H32FN3O5S/c1-21-18-34(22(2)20-35)40(37,38)29-11-9-23(8-10-25-6-4-5-7-26(25)31)16-27(29)39-28(21)19-33(3)30(36)17-24-12-14-32-15-13-24/h4-7,9,11-16,21-22,28,35H,17-20H2,1-3H3/t21-,22-,28-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@H](C)CO	C30H32FN3O5S	565.658				lincs	LSM-7094;	;formula	C30H32FN3O5S
chebi:29389				silane		BLRPTPMANUNPDV-UHFFFAOYSA-N	32.11726	silane	Silicane	[SiH4]	Silicon hydride	SiH4	monosilane	[H][Si]([H])([H])[H]	InChI=1S/H4Si/h1H4	H4Si	tetrahydridosilicon	silicon tetrahydride				wikipedia	Silane;	;formula	H4Si;	;gmelin	273;	;cas	7803-62-5;	;pmid	21405634;	;reaxys	4173736;	;molbase	1651
chebi:67464				14,15-dihydroclerodin		{(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl acetate	C24H36O7	C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CCC[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2CCO[C@H]2O1	436.53840	InChI=1S/C24H36O7/c1-14-10-20(30-16(3)26)24(13-28-15(2)25)18(6-5-8-23(24)12-29-23)22(14,4)19-11-17-7-9-27-21(17)31-19/h14,17-21H,5-13H2,1-4H3/t14-,17-,18-,19+,20+,21+,22+,23+,24+/m1/s1	GLFMZGODSSXZRK-NVSXQWMQSA-N		chebi:133131	chebi:47622		pmid	21539300;	;formula	C24H36O7;	;reaxys	4588733
chebi:118462				1-[(2R,3R,6R)-6-[2-(4-cyclohexyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(3,4-dichlorophenyl)urea		InChI=1S/C23H31Cl2N5O3/c24-18-8-6-16(12-19(18)25)26-23(32)27-20-9-7-17(33-22(20)14-31)10-11-30-13-21(28-29-30)15-4-2-1-3-5-15/h6,8,12-13,15,17,20,22,31H,1-5,7,9-11,14H2,(H2,26,27,32)/t17-,20-,22+/m1/s1	UESSXGKYQCVSOE-ZNLUXHQJSA-N	496.431	C1CCC(CC1)C2=CN(N=N2)CC[C@H]3CC[C@H]([C@@H](O3)CO)NC(=O)NC4=CC(=C(C=C4)Cl)Cl	C23H31Cl2N5O3				lincs	LSM-29911;	;formula	C23H31Cl2N5O3
chebi:613010				cocaine hydrochloride		Cocaine chloride	[Cl-].[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)[NH+]2C	PIQVDUKEQYOJNR-VZXSFKIWSA-N	Cocain-chlorhydrat	l-Cocaine hydrochloride	C17H21NO4.HCl	(1R,2R,3S,5S)-3-(benzoyloxy)-2-(methoxycarbonyl)-8-methyl-8-azoniabicyclo[3.2.1]octane chloride	InChI=1S/C17H21NO4.ClH/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;1H/t12-,13+,14-,15+;/m0./s1	Cocaine muriate	339.81400	Cocaine HCl	C17H22ClNO4				beilstein	4302866;	;kegg	D02182;	;formula	C17H21NO4.HCl	C17H22ClNO4;	;gmelin	188889;	;cas	53-21-4;	;drugbank	DB00907
chebi:101323				2-[(1S,3R,4aR,9aS)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		HQNYHUFQGPMYGV-RNKJKDHYSA-N	COC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)N	C15H19NO5	293.316	InChI=1S/C15H19NO5/c1-19-14(18)6-9-5-11-10-4-8(16)2-3-12(10)21-15(11)13(7-17)20-9/h2-4,9,11,13,15,17H,5-7,16H2,1H3/t9-,11-,13+,15+/m1/s1				lincs	LSM-12689;	;formula	C15H19NO5
chebi:34831				Melengestrol acetate		CC(=O)O[C@]1(C(C)=O)C(=C)C[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	C25H32O4	UDKABVSQKJNZBH-DWNQPYOZSA-N	396.520	Melengestrol acetate	17alpha-Acetoxy-6-methyl-16-methylenepregna-4,6-diene-3,20-dione	InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1	17-Hydroxy-6-methyl-16-methylenepregna-4,6-diene-3,20-dione acetate				cas	2919-66-6;	;kegg	C14642	D04900;	;formula	C25H32O4
chebi:130949				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27-,33+/m0/s1	C35H46N4O5	602.765	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4	OANCONKVZGQSHB-CLFOAKAGSA-N		chebi:24995		lincs	LSM-42497;	;formula	C35H46N4O5
chebi:119463				LSM-30912		C32H39N3O6	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=C(C=C(C=C4)OC)OC)[C@@H](C)CO	InChI=1S/C32H39N3O6/c1-21-17-35(22(2)19-36)31(37)27-13-9-8-12-26(27)25-11-7-6-10-23(25)20-41-30(21)18-34(3)32(38)33-28-15-14-24(39-4)16-29(28)40-5/h6-16,21-22,30,36H,17-20H2,1-5H3,(H,33,38)/t21-,22+,30-/m1/s1	XPWZMLBKMSEGRL-VDZJOXJSSA-N	561.670				lincs	LSM-30912;	;formula	C32H39N3O6
chebi:70860				3-methyl-1,2-didehydro-2,3-dihydrosqualene		(6E,10E,14E,18E)-2,3,6,10,15,19,23-heptamethyltetracosa-1,6,10,14,18,22-hexaene	CC(CC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(C)=C	InChI=1S/C31H52/c1-25(2)15-12-18-29(7)21-13-19-27(5)16-10-11-17-28(6)20-14-22-30(8)23-24-31(9)26(3)4/h15-17,21-22,31H,3,10-14,18-20,23-24H2,1-2,4-9H3/b27-16+,28-17+,29-21+,30-22+	ANCCRFGXJYBRIW-SKQHXPRYSA-N	C31H52	424.74460	3-methyl-1,2-didehydro-2,3-dihydrosqualene				pmid	22241476;	;reaxys	4500243;	;formula	C31H52;	;metacyc	CPD-14263
chebi:38391				9,11,14-octadecatrienoate		277.42166	9,11,14-octadecatrienoates	octadeca-9,11,14-trienoate	C18H29O2	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)/p-1	[H]C(CCC)=CCC=C([H])C=C([H])CCCCCCCC([O-])=O	octadeca-9,11,14-trienoates	STPHBDZEVRWTQO-UHFFFAOYSA-M		chebi:36434		formula	C18H29O2
chebi:75643				procyanidin C1		[Epicatechin-(4beta->8)]2-epicatechin	(2R,2'R,2''R,3R,3'R,3''R,4R,4'S)-2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2H,2'H,2''H-4,8':4',8''-terchromene-3,3',3'',5,5',5'',7,7',7''-nonol	O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1	C45H38O18	MOJZMWJRUKIQGL-XILRTYJMSA-N	Procyanidol C1	[Epicatechin(4b->8)]2-epicatechin	Proanthocyanidin C1	Procyanidin trimer C1	Cinnamtannin A1	Procyanidin C1	EC-(4b,8)-EC-(4b,8)-EC	866.77240	Epicatechin-(4beta->8)-epicatechin-(4beta->8)-epicatechin				wikipedia	Procyanidin_C1;	;kegg	C17624;	;hmdb	HMDB38370;	;formula	C45H38O18;	;cas	37064-30-5;	;pmid	23870988	24141365	23222867	22071171	22796647	23770004	22000800	23261363	23057780	23459328	18594151;	;reaxys	3647705
chebi:57248				echinocandin		echinocandins		chebi:46895		formula	
chebi:120483				3-[[[4-(4-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]methyl]benzoic acid		420.407	C20H15F3N2O3S	COC1=CC=C(C=C1)C2=CC(=NC(=N2)SCC3=CC=CC(=C3)C(=O)O)C(F)(F)F	BYHGFIYOZJWIDJ-UHFFFAOYSA-N	InChI=1S/C20H15F3N2O3S/c1-28-15-7-5-13(6-8-15)16-10-17(20(21,22)23)25-19(24-16)29-11-12-3-2-4-14(9-12)18(26)27/h2-10H,11H2,1H3,(H,26,27)				lincs	LSM-31926;	;formula	C20H15F3N2O3S
chebi:112593				3-cyclohexyl-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		C23H40N6O4	WMEBRZUCENJNIY-LQWHRVPQSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	InChI=1S/C23H40N6O4/c1-17-13-28(18(2)15-30)22(31)10-7-11-29-20(12-24-26-29)16-33-21(17)14-27(3)23(32)25-19-8-5-4-6-9-19/h12,17-19,21,30H,4-11,13-16H2,1-3H3,(H,25,32)/t17-,18+,21+/m1/s1	464.602		chebi:24995		lincs	LSM-24003;	;formula	C23H40N6O4
chebi:101197				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		HZYAIKCNCGBDKG-WDLXLEKTSA-N	C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=C(C=C6)OC7=CC=CC=C7	608.639	C35H32N2O8	InChI=1S/C35H32N2O8/c38-19-32-34-28(27-15-23(9-13-29(27)45-34)37-35(40)22-8-12-30-31(14-22)42-20-41-30)16-26(44-32)17-33(39)36-18-21-6-10-25(11-7-21)43-24-4-2-1-3-5-24/h1-15,26,28,32,34,38H,16-20H2,(H,36,39)(H,37,40)/t26-,28-,32+,34+/m0/s1		chebi:35618		lincs	LSM-12566;	;formula	C35H32N2O8
chebi:31411				Clidanac		Clidanac	C16H19ClO2				cas	34148-01-1;	;kegg	D01330;	;formula	C16H19ClO2
chebi:125221				N-[2-(2-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine		C1CCC2=NC3=NC=NN3C(=C2C1)NCCC4=CC=CC=C4F	OVMYZFQHYXIFAN-UHFFFAOYSA-N	InChI=1S/C17H18FN5/c18-14-7-3-1-5-12(14)9-10-19-16-13-6-2-4-8-15(13)22-17-20-11-21-23(16)17/h1,3,5,7,11,19H,2,4,6,8-10H2	C17H18FN5	311.357				lincs	LSM-36689;	;formula	C17H18FN5
chebi:76290				PhIP		PhIP	Cn1c(N)nc2ncc(cc12)-c1ccccc1	InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)	224.26120	2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine	1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine	UQVKZNNCIHJZLS-UHFFFAOYSA-N	C13H12N4				wikipedia	2-Amino-1-methyl-6-phenylimidazo(4\,5-b)pyridine;	;pdbechem	PIQ;	;kegg	C16038;	;hmdb	HMDB41008;	;formula	C13H12N4;	;cas	105650-23-5;	;pmid	24128508	10944558	20036730	11921178	23313794	23466459	23306951	23265474;	;reaxys	5951264
chebi:72411				lysophosphatidylserine 20:0(1-)		LPS(20:0)	LPS 20:0	Lyso-PS(20:0)	552.6609	lysophosphatidylserine(20:0)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	C26H51NO9P		chebi:68497		formula	C26H51NO9P
chebi:57769				precorrin-4(8-)		C44H44N4O17	3,3',3'',3'''-[(2S,3S,7S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoate	CC(=O)C12N\\C(=C/C3=NC(Cc4[nH]c(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O	precorrin-4 octaanion	900.83680	InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/p-8/b29-17-/t24-,41-,42+,43+,44?/m1/s1	IOBDBIPWYQGVMM-VLMJWMIZSA-F	precorrin-4		chebi:59140		formula	C44H44N4O17
chebi:77547				undecanoyl-CoA(4-)		C32H52N7O17P3S	undecanoyl-CoA	931.78000	undecanoyl-coenzyme A(4-)	IZWCGXGZGYKDHR-GRBGHKMPSA-J	CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C32H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h19-21,25-27,31,42-43H,4-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-4/t21-,25-,26-,27+,31-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(undecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] diphosphate}		chebi:90546	chebi:77332		pmid	16020546;	;formula	C32H52N7O17P3S
chebi:115959				4-(5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl)-1,2-dihydropyrimidin-2-one		JZNSXOIDABQZGB-UHFFFAOYSA-N	InChI=1S/C8H10N6O2/c9-4-5(13-8(16)14-6(4)10)3-1-2-11-7(15)12-3/h1-2,4-5H,9H2,(H,11,12,15)(H3,10,13,14,16)	N1C(N=C(C=C1)C2C(C(=NC(N2)=O)N)N)=O	4-(5,6-diamino-2-oxo-4,5-dihydro-3H-pyrimidin-4-yl)-1H-pyrimidin-2-one	5',6'-diamino-4',5'-dihydro[4,4'-bipyrimidine]-2,2'(1H,3'H)-dione	C8H10N6O2	222.204				pmid	22817898;	;formula	C8H10N6O2
chebi:66816				ochrocarpin F		8,9-dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxobutyl)-4-(1S-acetoxypropyl)-2H-furo[2',3':5,6]benzo[1,2-b]pyran-2-one	InChI=1S/C24H30O8/c1-7-11(3)20(27)19-21(28)18-13(15(8-2)30-12(4)25)10-17(26)32-22(18)14-9-16(24(5,6)29)31-23(14)19/h10-11,15-16,28-29H,7-9H2,1-6H3/t11-,15-,16?/m0/s1	C24H30O8	VBJCSMQHVABALD-QUJPKXGGSA-N	CC[C@H](C)C(=O)c1c(O)c2c(cc(=O)oc2c2CC(Oc12)C(C)(C)O)[C@H](CC)OC(C)=O	(1S)-1-{5-hydroxy-8-(2-hydroxypropan-2-yl)-6-[(2S)-2-methylbutanoyl]-2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-4-yl}propyl acetate	446.49020		chebi:47622	chebi:26878		pmid	12141854;	;formula	C24H30O8;	;reaxys	9307643
chebi:97299				LSM-8678		FIQPJBHILIXVDO-ZDEZRRDYSA-N	InChI=1S/C29H36N4O3/c34-18-23-25-17-33-24(9-8-22(29(33)36)21-4-2-1-3-5-21)27(32(25)16-20-6-7-20)26(23)28(35)31-15-12-19-10-13-30-14-11-19/h4,8-11,13-14,20,23,25-27,34H,1-3,5-7,12,15-18H2,(H,31,35)/t23-,25-,26+,27+/m1/s1	488.622	C29H36N4O3	C1CCC(=CC1)C2=CC=C3[C@H]4[C@H]([C@@H]([C@H](N4CC5CC5)CN3C2=O)CO)C(=O)NCCC6=CC=NC=C6		chebi:46770		lincs	LSM-8678;	;formula	C29H36N4O3
chebi:96662				N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide		HDWGWTYDTDHGLT-DYLHXGEVSA-N	InChI=1S/C28H38N2O7S/c1-19-16-30(20(2)18-31)38(33,34)27-9-8-23(22-6-5-7-24(14-22)35-4)15-25(27)37-26(19)17-29(3)28(32)21-10-12-36-13-11-21/h5-9,14-15,19-21,26,31H,10-13,16-18H2,1-4H3/t19-,20-,26-/m0/s1	C28H38N2O7S	546.678	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO		chebi:51683		lincs	LSM-8041;	;formula	C28H38N2O7S
chebi:118562				N-[(2S,3S,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide		ZOKIFIDHVZYURK-OWCLPIDISA-N	C18H30N2O4	CCC(=O)N[C@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NCC2CCCCC2	InChI=1S/C18H30N2O4/c1-2-17(22)20-15-9-8-14(24-16(15)12-21)10-18(23)19-11-13-6-4-3-5-7-13/h8-9,13-16,21H,2-7,10-12H2,1H3,(H,19,23)(H,20,22)/t14-,15+,16-/m1/s1	338.442				lincs	LSM-30011;	;formula	C18H30N2O4
chebi:10782				(-)-perillyl alcohol		152.23340	Perillyl alcohol	p-Mentha-1,8-dien-7-ol	CC(=C)[C@H]1CCC(CO)=CC1	4-isopropenylcyclohex-1-en-1-ylmethanol	InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1	C10H16O	NDTYTMIUWGWIMO-SNVBAGLBSA-N	(-)-Perillylalcohol	[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol	(4S)-perillyl alcohol		chebi:15420		kegg	C02452;	;formula	C10H16O;	;lipid_maps_instance	LMPR0102090008;	;cas	536-59-4	18457-55-1;	;metacyc	CPD-261;	;reaxys	2501605;	;knapsack	C00010885;	;pmid	24623736	24125633
chebi:86747				lignin cw compound-2053		342.110338296	InChI=1S/C19H18O6/c1-24-17-9-12(4-7-15(17)20)3-5-13-10-16(21)18(25-2)11-14(13)6-8-19(22)23/h3-11,20-21H,1-2H3,(H,22,23)/b5-3-,8-6+	COC=1C=C(/C=C\\C2=CC(=C(C=C2/C=C/C(O)=O)OC)O)C=CC1O	C19H18O6	GMLCMMFMTBUVDU-CUKJDEOPSA-N				formula	C19H18O6
chebi:3103				bilobalide		C15H18O8	326.29860	CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]22C(=O)O[C@@H]3OC(=O)[C@H](O)[C@]123	InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1	(3aS,8R,8aS,9R,10aS)-9-tert-butyl-8,9-dihydroxydihydro-9H-furo[2,3-b]furo[3',2':2,3]cyclopenta[1,2-c]furan-2,4,7(3H,8H)-trione	MOLPUWBMSBJXER-YDGSQGCISA-N		chebi:37667		cas	33570-04-6;	;beilstein	5303543;	;kegg	C07605;	;knapsack	C00011512;	;formula	C15H18O8
chebi:123475				2-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]benzamide		C1C[C@@H]([C@@H](O[C@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=CC=CC=C3F	InChI=1S/C22H27FN2O5S/c23-19-9-5-4-8-18(19)22(27)25-20-11-10-17(30-21(20)14-26)12-13-24-31(28,29)15-16-6-2-1-3-7-16/h1-9,17,20-21,24,26H,10-15H2,(H,25,27)/t17-,20+,21+/m1/s1	450.526	GXRAKWRWAOCDKZ-QMMLZNLJSA-N	C22H27FN2O5S				lincs	LSM-34917;	;formula	C22H27FN2O5S
chebi:133780				beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-D-Galp		[C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](OC(O)[C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O)NC(=O)C	InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-18(38)22(39)42-12(6-30)19(21)44-23-14(27-8(2)32)17(37)16(36)11(5-29)43-23/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19-,20+,21+,22?,23-,25-/m0/s1	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-D-galactopyranose	beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-D-Gal	674.604	KWKKUWAYFCZFPG-WABLHJGLSA-N	C25H42N2O19	GalNAcbeta1-4(NeuAcalpha2-3)Gal	N-acetyl-beta-D-galactosaminyl-(1->4)-[5-acetyl-alpha-neuraminyl-(2->3)]-D-galactose				pmid	2473071;	;formula	C25H42N2O19
chebi:209807		chebi:471714	chebi:3500	chebi:658070	chebi:41436		cefoxitin		Cephoxitin	CFX	(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	cefoxitina	(6R,7S)-4-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(thiophen-2-enyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	WZOZEZRFJCJXNZ-ZBFHGGJFSA-N	InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1	3-[(carbamoyloxy)methyl]-7alpha-methoxy-7beta-[(thiophen-2-yl)acetamido]-3,4-didehydrocepham-4-carboxylic acid	ceftoxitin	cefoxitin	427.45200	[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC)C(O)=O	Cefoxitin	C16H17N3O7S2	cefoxitinum	Rephoxitin	cefoxitine		chebi:23066	chebi:55429		wikipedia	Cefoxitin;	;lincs	LSM-5786;	;kegg	D02345	C06887;	;formula	427.45200	C16H17N3O7S2;	;cas	35607-66-0;	;patent	US4297488	DE2203653	DE2129675;	;pdbechem	CFX;	;reaxys	4216947;	;beilstein	4216947;	;hmdb	HMDB15426;	;drugbank	DB01331;	;pmid	17387156	17220412	17353248	12569987	17043131	8360877	2083978	18070972	17178800	17923492	18056283
chebi:52317		chebi:58888		thalianol		thalianol	[H][C@@]12CCC3=C(CC[C@]3(C)[C@H](C)CC\\C=C(/C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2(C)C	InChI=1S/C30H50O/c1-21(2)11-9-12-22(3)13-10-14-23(4)29(7)19-17-25-24(29)15-16-26-28(5,6)27(31)18-20-30(25,26)8/h11,13,23,26-27,31H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,26+,27+,29-,30-/m1/s1	C30H50O	(13R,14R,17E)-podioda-8,17,21-trien-3beta-ol	(3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-ol	(3S,13S,14R)-malabarica-8,17,21-trien-3-ol	DGAGPZOBTQYNRE-VMSIWEJCSA-N	426.71740				beilstein	9672077;	;formula	C30H50O
chebi:118830				2-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(3-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]benzamide		425.457	USSZBVMKFITLQI-SCWSEQNSSA-N	C22H24FN5O3	C1C[C@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3=CN=CC=C3)CO)NC(=O)C4=CC=CC=C4F	InChI=1S/C22H24FN5O3/c23-18-6-2-1-5-17(18)22(30)25-19-8-7-16(31-21(19)14-29)9-11-28-13-20(26-27-28)15-4-3-10-24-12-15/h1-6,10,12-13,16,19,21,29H,7-9,11,14H2,(H,25,30)/t16-,19+,21-/m0/s1				lincs	LSM-30279;	;formula	C22H24FN5O3
chebi:7480				Narceine		445.463	DEXMFYZAHXMZNM-UHFFFAOYSA-N	InChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)	COc1ccc(C(=O)Cc2c(CCN(C)C)cc3OCOc3c2OC)c(C(O)=O)c1OC	Narceine	C23H27NO8				cas	131-28-2;	;kegg	C09591;	;knapsack	C00001890;	;formula	C23H27NO8
chebi:115174				N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		IKJJLFFXKGXEKB-GQIGUUNPSA-N	C22H35N3O4	405.532	InChI=1S/C22H35N3O4/c1-7-8-21(26)23-17-9-10-19-18(11-17)22(27)25(5)13-20(28-6)15(2)12-24(4)16(3)14-29-19/h9-11,15-16,20H,7-8,12-14H2,1-6H3,(H,23,26)/t15-,16+,20-/m1/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C)C		chebi:24995		lincs	LSM-26634;	;formula	C22H35N3O4
chebi:108815				(2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		InChI=1S/C27H36F3N3O3/c1-18-14-33(19(2)17-34)26(35)13-21-12-23(31(3)4)10-11-24(21)36-25(18)16-32(5)15-20-6-8-22(9-7-20)27(28,29)30/h6-12,18-19,25,34H,13-17H2,1-5H3/t18-,19-,25+/m0/s1	507.589	RAYQZOVLGJUDGR-XHNVNVPESA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	C27H36F3N3O3				lincs	LSM-20214;	;formula	C27H36F3N3O3
chebi:6536				Lophophorine		InChI=1S/C13H17NO3/c1-8-11-9(4-5-14(8)2)6-10(15-3)12-13(11)17-7-16-12/h6,8H,4-5,7H2,1-3H3/t8-/m0/s1	C13H17NO3	Lophophorine	235.279	PNFBXEKHLUDPIM-QMMMGPOBSA-N	COc1cc2CCN(C)[C@@H](C)c2c2OCOc12				cas	17627-78-0;	;kegg	C09573;	;knapsack	C00001881;	;formula	C13H17NO3
chebi:106970				4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		OMPYFAIFRLVIFJ-SODQHWRNSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	InChI=1S/C33H46F3N3O5/c1-23-19-39(24(2)22-40)32(42)28-18-27(37-31(41)15-16-33(34,35)36)13-14-29(28)44-25(3)10-8-9-17-43-30(23)21-38(4)20-26-11-6-5-7-12-26/h5-7,11-14,18,23-25,30,40H,8-10,15-17,19-22H2,1-4H3,(H,37,41)/t23-,24+,25-,30-/m0/s1	621.732	C33H46F3N3O5		chebi:24995		lincs	LSM-18324;	;formula	C33H46F3N3O5
chebi:81644				Nonaketamide monocyclic intermediate		C19H18NO8S	420.41300	NC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC(=O)S[*]				kegg	C18293;	;formula	C19H18NO8S
chebi:80454				3-Hydroxy-OPC6-CoA		C37H60N7O19P3S	OMDQVIUYDJAWHX-YILSYMQESA-N	InChI=1S/C37H60N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-24,26,30-32,36,45,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/b6-5-/t22-,23?,24-,26+,30+,31+,32?,36+/m0/s1	CC\\C=C/C[C@H]1[C@@H](CCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O	1031.89400				kegg	C16333;	;formula	C37H60N7O19P3S
chebi:45327		chebi:22250	chebi:45323		adenine arabinoside		Spongoadenosine	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	9-beta-D-arabinofuranosyl-9H-purin-6-amine	9H-adenin-9-yl beta-D-arabinofuranoside	267.24152	C10H13N5O4	9-(beta-D-arabinofuranosyl)-9H-adenine	InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1	2-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL	9-beta-D-Arabinofuranosyladenine	Vidarabine	OIRDTQYFTABQOQ-UHTZMRCNSA-N		chebi:26394		wikipedia	Vidarabine;	;beilstein	624881;	;lincs	LSM-5800;	;hmdb	HMDB14340;	;formula	267.24152	C10H13N5O4;	;cas	5536-17-4;	;drugbank	DB00194;	;reaxys	624881;	;pdbechem	RAB
chebi:96909				(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C29H39N5O3/c1-22-16-34(23(2)20-35)29(36)10-7-15-33-18-27(30-31-33)21-37-28(22)19-32(3)17-24-11-13-26(14-12-24)25-8-5-4-6-9-25/h4-6,8-9,11-14,18,22-23,28,35H,7,10,15-17,19-21H2,1-3H3/t22-,23-,28+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)N=N2)[C@@H](C)CO	PZMMCWSZGDQDET-UXWDXCIHSA-N	505.653	C29H39N5O3		chebi:24995		lincs	LSM-8288;	;formula	C29H39N5O3
chebi:39388				triflumuron		FC(F)(F)Oc1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1	2-chloro-N-({[4-(trifluoromethoxy)phenyl]amino}carbonyl)benzamide	XAIPTRIXGHTTNT-UHFFFAOYSA-N	2-chloro-N-{[4-(trifluoromethoxy)phenyl]carbamoyl}benzamide	1-(o-chlorobenzoyl)-3-(p-(trifluoromethoxy)phenyl)urea	C15H10ClF3N2O3	InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)	358.69949	Triflumuron	Trifluron		chebi:35618		cas	64628-44-0;	;beilstein	2776684;	;kegg	C18615;	;formula	C15H10ClF3N2O3
chebi:65091				Ins-1-P-Cer(d18:0/24:0)(1-)		InChI=1S/C48H96NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(51)49-40(41(50)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-59-61(57,58)60-48-46(55)44(53)43(52)45(54)47(48)56/h40-41,43-48,50,52-56H,3-39H2,1-2H3,(H,49,51)(H,57,58)/p-1/t40-,41+,43-,44-,45+,46+,47+,48-/m0/s1	Ins-1-P-Cer(d18:0/24:0)	C48H95NO11P	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	893.24180	(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	SJUUDDANVVUTJD-LOTZUYGHSA-M		chebi:75480	chebi:64941		formula	C48H95NO11P
chebi:121891				2-cyclopentyl-4-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl(oxo)methyl]-9-methyl-1-pyrido[3,4-b]indolone		C25H29N3O4	CN1C2=CC=CC=C2C3=C1C(=O)N(C=C3C(=O)N4CCC5(CC4)OCCO5)C6CCCC6	YQGPDIKZNXOOII-UHFFFAOYSA-N	InChI=1S/C25H29N3O4/c1-26-20-9-5-4-8-18(20)21-19(16-28(24(30)22(21)26)17-6-2-3-7-17)23(29)27-12-10-25(11-13-27)31-14-15-32-25/h4-5,8-9,16-17H,2-3,6-7,10-15H2,1H3	435.516				lincs	LSM-33334;	;formula	C25H29N3O4
chebi:30666				bis[tricarbonyl(eta(5)-cyclopentadienyl)molybdenum](Mo--Mo)		bis[tricarbonyl(eta(5)-cyclopentadienyl)molybdenum](Mo--Mo)	[Mo(CO)3(Cp)]2	InChI=1S/2C5H5.6CO.2Mo/c2*1-2-4-5-3-1;6*1-2;;/h2*1-5H;;;;;;;;	[Mo(Mo(CO)3Cp)(CO)3Cp]	C16H10Mo2O6	490.12700	[(OC)3(Cp)MoMo(CO)3(Cp)]	XCUPBPUEWLTPMQ-UHFFFAOYSA-N	[O]#C[Mo]1234(C#[O])(C#[O])(C5C1C2C3C45)[Mo]1234(C#[O])(C#[O])(C#[O])C5C1C2C3C45				gmelin	1051867;	;formula	C16H10Mo2O6;	;molbase	964
chebi:84603				all-trans-tridecaprenyl diphosphate(3-)		InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/p-3/b54-29+,55-31+,56-33+,57-35+,58-37+,59-39+,60-41+,61-43+,62-45+,63-47+,64-49+,65-51+	DZNALTJEOIIEJL-IBZXXNHPSA-K	all-trans-tridecaprenyl diphosphate	C65H105O7P2	(3-)	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O	1060.47420	tridecaprenyl diphosphate	all-trans-tridecaprenyl pyrophosphate(3-)		chebi:58914		metacyc	CPD-9972;	;formula	C65H105O7P2
chebi:117967				N-[(2R,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		C21H29ClN2O5	C1C[C@H]([C@@H](O[C@H]1CC(=O)NCC2=CC=CC=C2Cl)CO)NC(=O)C3CCOCC3	InChI=1S/C21H29ClN2O5/c22-17-4-2-1-3-15(17)12-23-20(26)11-16-5-6-18(19(13-25)29-16)24-21(27)14-7-9-28-10-8-14/h1-4,14,16,18-19,25H,5-13H2,(H,23,26)(H,24,27)/t16-,18-,19+/m1/s1	424.919	FKDHCSBIQDWEMT-QRQLOZEOSA-N				lincs	LSM-29416;	;formula	C21H29ClN2O5
chebi:122970				1-[(1S,3S,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-methoxyphenyl)urea		XMRNAPLDHHXMNZ-CWHYYPOISA-N	InChI=1S/C31H33N3O6/c1-38-23-9-6-21(7-10-23)32-31(37)33-22-8-11-27-25(14-22)26-15-24(39-28(18-35)30(26)40-27)16-29(36)34-13-12-19-4-2-3-5-20(19)17-34/h2-11,14,24,26,28,30,35H,12-13,15-18H2,1H3,(H2,32,33,37)/t24-,26-,28-,30+/m0/s1	C31H33N3O6	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)N5CCC6=CC=CC=C6C5	543.611				lincs	LSM-34413;	;formula	C31H33N3O6
chebi:57309				coproporphyrinogen III(4-)		NIUVHXTXUXOFEB-UHFFFAOYSA-J	coproporphyrinogen III	C36H40N4O8	656.72480	Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C	3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoate	InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4				formula	C36H40N4O8
chebi:119107				4-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide		RXWWLGBTGKBRLQ-WWNPGLIZSA-N	C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@@H]3C=C[C@H]([C@@H](O3)CO)NS(=O)(=O)C4=CC=C(C=C4)F	489.562	InChI=1S/C24H28FN3O5S/c25-18-6-9-21(10-7-18)34(31,32)26-22-11-8-20(33-23(22)17-29)16-24(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-11,20,22-23,26,29H,12-17H2/t20-,22+,23-/m0/s1	C24H28FN3O5S				lincs	LSM-30556;	;formula	C24H28FN3O5S
chebi:90577				1-(9S,13S,12-oxophytodienoyl)-2-(7Z,10Z,13Z)-hexadecatrienoyl-3-(beta-D-galactosyl)-sn-glycerol		C43H68O11	[C@H]1(O)[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H](COC(=O)CCCCCCC[C@@H]2[C@@H](C(C=C2)=O)C/C=C\\CC)OC(CCCCC/C=C\\C/C=C\\C/C=C\\CC)=O	1-(9S,13S-12-oxo-10,15Z-phytodienoyl)-2-(7Z,10Z,13Z)-hexadecatrienoyl-3-O-(beta-D-galactosyl)-sn-glycerol	760.995	CWRWJDAEKWYUJT-CGKXPTHNSA-N	(2S)-1-(beta-D-galactopyranosyloxy)-3-[(8-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoyl)oxy]propan-2-yl (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate	InChI=1S/C43H68O11/c1-3-5-7-8-9-10-11-12-13-14-15-18-23-27-39(47)53-34(32-52-43-42(50)41(49)40(48)37(30-44)54-43)31-51-38(46)26-22-19-16-17-21-24-33-28-29-36(45)35(33)25-20-6-4-2/h5-7,9-10,12-13,20,28-29,33-35,37,40-44,48-50H,3-4,8,11,14-19,21-27,30-32H2,1-2H3/b7-5-,10-9-,13-12-,20-6-/t33-,34+,35-,37+,40-,41-,42+,43+/m0/s1		chebi:17615		pmid	11278736;	;formula	C43H68O11
chebi:57308				uroporphyrinogen III(8-)		3,3',3'',3'''-[3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate	828.73100	[O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O	3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoate	InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8	uroporphyrinogen III	C40H36N4O16	HUHWZXWWOFSFKF-UHFFFAOYSA-F		chebi:63068		formula	C40H36N4O16
chebi:105894				N-(2,1,3-benzothiadiazol-5-yl)-2,4-dimethyl-6-oxo-3-pyrancarboxamide		InChI=1S/C14H11N3O3S/c1-7-5-12(18)20-8(2)13(7)14(19)15-9-3-4-10-11(6-9)17-21-16-10/h3-6H,1-2H3,(H,15,19)	C14H11N3O3S	CC1=CC(=O)OC(=C1C(=O)NC2=CC3=NSN=C3C=C2)C	301.322	CEKUCPDPBKGULU-UHFFFAOYSA-N				lincs	LSM-17255;	;formula	C14H11N3O3S
chebi:103761				2-[(1R,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C24H30N4O5	454.520	AXSMPGQCOGKKGU-NOOBJOLFSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=NC=C4	InChI=1S/C24H30N4O5/c1-28(2)13-23(31)27-16-3-4-20-18(9-16)19-10-17(32-21(14-29)24(19)33-20)11-22(30)26-12-15-5-7-25-8-6-15/h3-9,17,19,21,24,29H,10-14H2,1-2H3,(H,26,30)(H,27,31)/t17-,19-,21+,24+/m0/s1		chebi:22475		lincs	LSM-15105;	;formula	C24H30N4O5
chebi:97841				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide		InChI=1S/C28H30N4O6/c1-36-20-8-5-17(6-9-20)31-28(35)32-18-7-10-24-22(12-18)23-13-21(37-25(16-33)27(23)38-24)14-26(34)30-15-19-4-2-3-11-29-19/h2-12,21,23,25,27,33H,13-16H2,1H3,(H,30,34)(H2,31,32,35)/t21-,23-,25-,27+/m0/s1	518.562	C28H30N4O6	FWDZHOQSJMEDFJ-NTYBTQPHSA-N	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=N5				lincs	LSM-9220;	;formula	C28H30N4O6
chebi:82097				Bromocyclen		Bromociclen	393.74700	InChI=1S/C8H5BrCl6/c9-2-3-1-6(12)4(10)5(11)7(3,13)8(6,14)15/h3H,1-2H2	DAASOABUJRMZAD-UHFFFAOYSA-N	ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl	C8H5BrCl6				cas	1715-40-8;	;kegg	C18958;	;formula	C8H5BrCl6
chebi:112980				1-(2,6-dimethylphenyl)-3-[3-(2-oxo-1-pyrrolidinyl)propyl]thiourea		CC1=C(C(=CC=C1)C)NC(=S)NCCCN2CCCC2=O	C16H23N3OS	CYMBSIAOCBGUTO-UHFFFAOYSA-N	InChI=1S/C16H23N3OS/c1-12-6-3-7-13(2)15(12)18-16(21)17-9-5-11-19-10-4-8-14(19)20/h3,6-7H,4-5,8-11H2,1-2H3,(H2,17,18,21)	305.440				lincs	LSM-24390;	;formula	C16H23N3OS
chebi:48033				cobyrinic acid a,c diamide		C45H61CoN6O12		chebi:37622		formula	C45H61CoN6O12
chebi:122139				7-hydroxy-8-(4-morpholinylmethyl)-3-phenyl-1-benzopyran-4-one		InChI=1S/C20H19NO4/c22-18-7-6-15-19(23)17(14-4-2-1-3-5-14)13-25-20(15)16(18)12-21-8-10-24-11-9-21/h1-7,13,22H,8-12H2	C1COCCN1CC2=C(C=CC3=C2OC=C(C3=O)C4=CC=CC=C4)O	337.370	C20H19NO4	VFWZRNWEXUGWGH-UHFFFAOYSA-N		chebi:38757		lincs	LSM-33582;	;formula	C20H19NO4
chebi:63437				aldaric acid derivative		aldaric acid derivatives		chebi:63436		formula	
chebi:72297				lomitapide		C39H37F6N3O2	N-(2,2,2-trifluoroethyl)-9-{4-[4-({[4'-(trifluoromethyl)biphenyl-2-yl]carbonyl}amino)piperidin-1-yl]butyl}-9H-fluorene-9-carboxamide	AEGR 733	MBBCVAKAJPKAKM-UHFFFAOYSA-N	693.72040	FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)c2ccccc2-c2ccc(cc2)C(F)(F)F)c2ccccc2-c2ccccc12	lomitapide	BMS 201038	InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49)		chebi:22702		wikipedia	Lomitapide;	;kegg	D09637;	;formula	C39H37F6N3O2;	;cas	182431-12-5;	;patent	US2012071458	US2011288110	US2012035204	US2008161279	US2011288064	US2010273829	US2003162788;	;pmid	22963620	23122768	23122767	23147576	21846156	20127562;	;reaxys	13754976
chebi:59837				doxapram hydrochloride (anhydrous)		InChI=1S/C24H30N2O2.ClH/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-12,22H,2,13-19H2,1H3;1H	[Cl-].CCN1CC(CC[NH+]2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1	1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one hydrochloride	414.96800	doxapram HCl	C24H31ClN2O2	3,3-diphenyl-1-ethyl-4-(2-morpholinoethyl)-2-pyrrolidinone hydrochloride	MBGXILHMHYLZJT-UHFFFAOYSA-N	4-[2-(1-ethyl-5-oxo-4,4-diphenylpyrrolidin-3-yl)ethyl]morpholin-4-ium chloride	(+-)-doxapram hydrochloride (anhydrous)	(+-)-doxapram HCl	doxapram hydrochloride				beilstein	4171633;	;drugbank	DB00561;	;formula	C24H31ClN2O2;	;cas	113-07-5
chebi:66978				phosphatidylcholine 44:1		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC(44:1)	C52H102NO8P	PC 44:1	phosphatidylcholine(44:1)	GPCho(44:1)	899.73426		chebi:57643		formula	C52H102NO8P
chebi:102223				2-[(1R,3R,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=NC=C5	InChI=1S/C26H32N4O5/c31-15-23-25-21(12-19(34-23)13-24(32)28-14-16-7-9-27-10-8-16)20-11-18(5-6-22(20)35-25)30-26(33)29-17-3-1-2-4-17/h5-11,17,19,21,23,25,31H,1-4,12-15H2,(H,28,32)(H2,29,30,33)/t19-,21+,23-,25-/m1/s1	480.557	C26H32N4O5	CSQKNNUUWCECGY-RIPRBREISA-N				lincs	LSM-13579;	;formula	C26H32N4O5
chebi:69068				daibucarboline B		334.32550	COc1cc2c3cc(O)ccc3[nH]c2c(n1)C(=O)c1ccc(O)cc1	PLWQOMURVJHKRD-UHFFFAOYSA-N	C19H14N2O4	InChI=1S/C19H14N2O4/c1-25-16-9-14-13-8-12(23)6-7-15(13)20-17(14)18(21-16)19(24)10-2-4-11(22)5-3-10/h2-9,20,22-23H,1H3	(6-hydroxy-3-methoxy-9Hpyrido[3,4-b]indol-1-yl)(4-hydroxyphenyl)methanone				pmid	22148193;	;formula	C19H14N2O4
chebi:133114				5alpha-androstane-3beta,17beta-diol disulfate anion		5alpha-androstan-3beta,17beta-diol disulfate		chebi:59696		formula	
chebi:80594				5-Phenyl-1,3-oxazinane-2,4-dione		InChI=1S/C10H9NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12,13)	YPIQXPKZXKWWSZ-UHFFFAOYSA-N	C10H9NO3	191.18340	O=C1NC(=O)C(CO1)c1ccccc1				kegg	C16596;	;formula	C10H9NO3
chebi:48151				trisiloxane		H8O2Si3	ZQTYRTSKQFQYPQ-UHFFFAOYSA-N	124.31882	InChI=1S/H8O2Si3/c3-1-5-2-4/h5H2,3-4H3	trisiloxane	[H][Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])[H]		chebi:48139		gmelin	1123851;	;formula	H8O2Si3
chebi:121910				N-[(3-fluorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]acetamide		ZEQYNXCYKJRRAG-IPMKNSEASA-N	C1C[C@H]([C@H](O[C@@H]1CC(=O)NCC2=CC(=CC=C2)F)CO)NC(=O)CN3CCOCC3	InChI=1S/C21H30FN3O5/c22-16-3-1-2-15(10-16)12-23-20(27)11-17-4-5-18(19(14-26)30-17)24-21(28)13-25-6-8-29-9-7-25/h1-3,10,17-19,26H,4-9,11-14H2,(H,23,27)(H,24,28)/t17-,18+,19+/m0/s1	C21H30FN3O5	423.479		chebi:22475		lincs	LSM-33353;	;formula	C21H30FN3O5
chebi:112878				4-(2-methylcyclohexyl)-3-(3-pyridinyl)-1H-1,2,4-triazole-5-thione		CC1CCCCC1N2C(=NNC2=S)C3=CN=CC=C3	PUJQPRBCIATNGV-UHFFFAOYSA-N	274.386	C14H18N4S	InChI=1S/C14H18N4S/c1-10-5-2-3-7-12(10)18-13(16-17-14(18)19)11-6-4-8-15-9-11/h4,6,8-10,12H,2-3,5,7H2,1H3,(H,17,19)				lincs	LSM-24288;	;formula	C14H18N4S
chebi:34278				2-Hydroxy-2',3',4',5,5'-pentachlorobiphenyl		Oc1ccc(Cl)cc1-c1cc(Cl)c(Cl)c(Cl)c1Cl	2-Hydroxy-2',3',4',5,5'-pentachlorobiphenyl	2',3',4',5,5'-Pentachloro-2-hydroxybiphenyl	342.433	InChI=1S/C12H5Cl5O/c13-5-1-2-9(18)6(3-5)7-4-8(14)11(16)12(17)10(7)15/h1-4,18H	YIRXIYMPZUSPOV-UHFFFAOYSA-N	C12H5Cl5O		chebi:26888		cas	67651-36-9;	;kegg	C14372;	;formula	C12H5Cl5O
chebi:28477		chebi:20797	chebi:2289		7alpha,12alpha-dihydroxycholest-4-en-3-one		4-cholesten-7alpha,12alpha-diol-3-one	C27H44O3	UQPYXHJTHPHOMM-NIBOIBLTSA-N	416.63646	InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C	7alpha,12alpha-Dihydroxycholest-4-en-3-one	7alpha,12alpha-Dihydroxy-4-cholesten-3-one	7alpha,12alpha-dihydroxycholest-4-en-3-one		chebi:47788		cas	1254-03-1;	;kegg	C05457	C17339;	;formula	C27H44O3;	;lipid_maps_instance	LMST04030114
chebi:113208				3-[5-amino-3-(4-chlorophenyl)-1-pyrazolyl]propanoic acid ethyl ester		InChI=1S/C14H16ClN3O2/c1-2-20-14(19)7-8-18-13(16)9-12(17-18)10-3-5-11(15)6-4-10/h3-6,9H,2,7-8,16H2,1H3	C14H16ClN3O2	VEUBUUBOAJQCEE-UHFFFAOYSA-N	293.749	CCOC(=O)CCN1C(=CC(=N1)C2=CC=C(C=C2)Cl)N				lincs	LSM-24619;	;formula	C14H16ClN3O2
chebi:49907		chebi:30445	chebi:49906		tellane		VTLHPSMQDDEFRU-UHFFFAOYSA-N	129.61588	tellane	hydrogen tellanide	H2Te	InChI=1S/H2Te/h1H2	dihydrogen tellanide	hydrogen telluride	[H][Te][H]	dihydridotellurium	[TeH2]				cas	7783-09-7;	;gmelin	799;	;molbase	1782;	;formula	129.61588	H2Te
chebi:100917				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-N-[(1S)-1-phenylethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		LURAPRBVZDLHCY-FQCQXKDLSA-N	431.507	C21H25N3O5S	InChI=1S/C21H25N3O5S/c1-13(14-7-4-3-5-8-14)22-21(27)20-16(12-25)15-11-23-17(9-6-10-18(23)26)19(15)24(20)30(2,28)29/h3-10,13,15-16,19-20,25H,11-12H2,1-2H3,(H,22,27)/t13-,15+,16+,19-,20+/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@H]3N2S(=O)(=O)C)CO		chebi:22475		lincs	LSM-12291;	;formula	C21H25N3O5S
chebi:101358				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		501.575	WTHWQCPYZWPYSX-YIPNQBBMSA-N	C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CN=CC=C3)O)O[C@@H]1CC(=O)NC4=CC=C(C=C4)C5=CC=CC=C5	C29H31N3O5	InChI=1S/C29H31N3O5/c33-24-17-32(29(35)22-7-4-14-30-16-22)26-13-12-25(37-27(26)19-36-18-24)15-28(34)31-23-10-8-21(9-11-23)20-5-2-1-3-6-20/h1-11,14,16,24-27,33H,12-13,15,17-19H2,(H,31,34)/t24-,25-,26-,27+/m0/s1				lincs	LSM-12722;	;formula	C29H31N3O5
chebi:130301				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		KOLIFEMIJDNSLG-XHNVNVPESA-N	537.612	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO	InChI=1S/C27H35N7O5/c1-18-12-34(19(2)16-35)27(37)23-11-21(29-26(36)15-33-17-28-30-31-33)7-10-24(23)39-25(18)14-32(3)13-20-5-8-22(38-4)9-6-20/h5-11,17-19,25,35H,12-16H2,1-4H3,(H,29,36)/t18-,19-,25+/m0/s1	C27H35N7O5				lincs	LSM-41850;	;formula	C27H35N7O5
chebi:87652				victoria blue B(1+)		C33H32N3	470.62670	DBBPLAJYLIMROH-UHFFFAOYSA-O	CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(Nc2ccccc2)c2ccccc12	InChI=1S/C33H31N3/c1-35(2)27-18-14-24(15-19-27)33(25-16-20-28(21-17-25)36(3)4)31-22-23-32(30-13-9-8-12-29(30)31)34-26-10-6-5-7-11-26/h5-23H,1-4H3/p+1	4-{(4-anilinonaphthalen-1-yl)[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium	victoria blue B cation				formula	C33H32N3
chebi:94124				(3S,3'S,4'R,6'S,8'R,8'aR)-8'-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-oxomethyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione		XSLAKCDQFXHWHL-KTDJTCJASA-N	InChI=1S/C44H39N3O7/c1-52-34-23-29-21-22-46(25-30(29)24-35(34)53-2)41(49)36-38-42(50)54-39(27-13-7-4-8-14-27)37(26-11-5-3-6-12-26)47(38)40(28-17-19-31(48)20-18-28)44(36)32-15-9-10-16-33(32)45-43(44)51/h3-20,23-24,36-40,48H,21-22,25H2,1-2H3,(H,45,51)/t36-,37-,38-,39+,40+,44-/m1/s1	COC1=C(C=C2CN(CCC2=C1)C(=O)[C@H]3[C@@H]4C(=O)O[C@H]([C@H](N4[C@H]([C@@]35C6=CC=CC=C6NC5=O)C7=CC=C(C=C7)O)C8=CC=CC=C8)C9=CC=CC=C9)OC	C44H39N3O7	721.798				lincs	LSM-4734;	;formula	C44H39N3O7
chebi:87583				hexane-2,3-dione		hexane-2,3-dione	InChI=1S/C6H10O2/c1-3-4-6(8)5(2)7/h3-4H2,1-2H3	Methyl propyl diketone	MWVFCEVNXHTDNF-UHFFFAOYSA-N	114.14240	C6H10O2	CCCC(=O)C(C)=O		chebi:51869		cas	3848-24-6;	;hmdb	HMDB31491;	;reaxys	1699896;	;formula	C6H10O2
chebi:31433				Coumermic acid		InChI=1S/C27H21N3O10/c1-9-14(24(35)29-18-20(33)12-4-6-15(31)10(2)22(12)39-26(18)37)8-28-17(9)25(36)30-19-21(34)13-5-7-16(32)11(3)23(13)40-27(19)38/h4-8,28,31-34H,1-3H3,(H,29,35)(H,30,36)	547.471	Coumermic acid	Cc1c(c[nH]c1C(=O)Nc1c(O)c2ccc(O)c(C)c2oc1=O)C(=O)Nc1c(O)c2ccc(O)c(C)c2oc1=O	KUACUXAJPDYURP-UHFFFAOYSA-N	C27H21N3O10				kegg	C12479;	;formula	C27H21N3O10
chebi:29406				tetraoxidosulfate(.1-)		SO4 radical anion	[O]S([O-])(=O)=O	InChI=1S/HO4S/c1-5(2,3)4/h(H,1,2,3)/p-1	96.06360	tetraoxidosulfate(.1-)	[SO4](.-)	O4S	NIAGBSSWEZDNMT-UHFFFAOYSA-M				cas	12143-45-2;	;formula	O4S
chebi:114541				5-ethyl-N-[2-(2-phenyl-4-thiazolyl)ethyl]-2-thiophenesulfonamide		InChI=1S/C17H18N2O2S3/c1-2-15-8-9-16(23-15)24(20,21)18-11-10-14-12-22-17(19-14)13-6-4-3-5-7-13/h3-9,12,18H,2,10-11H2,1H3	C17H18N2O2S3	378.536	CCC1=CC=C(S1)S(=O)(=O)NCCC2=CSC(=N2)C3=CC=CC=C3	AIJBMSNYDXEQQX-UHFFFAOYSA-N				lincs	LSM-26002;	;formula	C17H18N2O2S3
chebi:115337				(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		C25H41N5O5	InChI=1S/C25H41N5O5/c1-15(2)26-24(32)28-19-9-10-20-21(11-19)35-14-18(6)30(25(33)27-16(3)4)12-17(5)22(34-8)13-29(7)23(20)31/h9-11,15-18,22H,12-14H2,1-8H3,(H,27,33)(H2,26,28,32)/t17-,18+,22+/m1/s1	JABHCOSNXLYONB-FGSXEWAUSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	491.625		chebi:24995		lincs	LSM-26794;	;formula	C25H41N5O5
chebi:96666				3-[(4S,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		C26H33N3O4S	483.625	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO	PCKDIUISIKHUJW-OSWQYVSFSA-N	InChI=1S/C26H33N3O4S/c1-18-14-29(19(2)17-30)34(31,32)26-10-9-23(22-6-4-5-21(11-22)13-27)12-24(26)33-25(18)16-28(3)15-20-7-8-20/h4-6,9-12,18-20,25,30H,7-8,14-17H2,1-3H3/t18-,19+,25+/m0/s1		chebi:18379		lincs	LSM-8045;	;formula	C26H33N3O4S
chebi:109794				2-(1,3-benzoxazol-2-ylthio)-1-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)ethanone		InChI=1S/C18H18N2O2S/c1-4-9-20-12(2)10-14(13(20)3)16(21)11-23-18-19-15-7-5-6-8-17(15)22-18/h4-8,10H,1,9,11H2,2-3H3	C18H18N2O2S	326.414	CC1=CC(=C(N1CC=C)C)C(=O)CSC2=NC3=CC=CC=C3O2	VDZYKTVXIQGYID-UHFFFAOYSA-N				lincs	LSM-21222;	;formula	C18H18N2O2S
chebi:130510				cyclobutyl-[(2R,3S)-2-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone		C1CC(C1)C(=O)N2CC3(C2)[C@H]([C@@H](N3C(=O)C4=CC=CC=N4)CO)C5=CC=CC=C5	InChI=1S/C23H25N3O3/c27-13-19-20(16-7-2-1-3-8-16)23(14-25(15-23)21(28)17-9-6-10-17)26(19)22(29)18-11-4-5-12-24-18/h1-5,7-8,11-12,17,19-20,27H,6,9-10,13-15H2/t19-,20-/m0/s1	BMHXABSJKWWWIL-PMACEKPBSA-N	391.464	C23H25N3O3				lincs	LSM-42059;	;formula	C23H25N3O3
chebi:75027				Ins-1-P-6-Man-1-2-Ins-1-P-Cer C 46:0(2-)		M(IP)2C-C 46:0(2-)	Inositol-P-mannose-inositol-P-ceramide C 46:0(2-)	C64H124NO26P2	O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)C(O)[*]		chebi:75023		formula	C64H124NO26P2
chebi:69277				isochlamydosporol		C11H14O5	InChI=1S/C11H14O5/c1-5-6(2)15-11(13)9-7(14-3)4-8(12)16-10(5)9/h4-6,11,13H,1-3H3/t5-,6-,11+/m0/s1	226.22590	2H,5H-Pyrano(4,3-b)pyran-2-one, 7,8-dihydro-5-hydroxy-4-methoxy-7,8-dimethyl-	ZYSOIVWPFGMXCV-ZJXQECPTSA-N	COc1cc(=O)oc2[C@@H](C)[C@H](C)O[C@@H](O)c12				chemidplus	0157695368;	;pmid	21812410;	;formula	C11H14O5
chebi:104793				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C28H40N4O5/c1-19-17-32(20(2)18-33)28(35)24-15-23(31-27(34)22-10-12-30-13-11-22)8-9-25(24)37-21(3)7-5-6-14-36-26(19)16-29-4/h8-13,15,19-21,26,29,33H,5-7,14,16-18H2,1-4H3,(H,31,34)/t19-,20-,21+,26+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CNC	C28H40N4O5	512.642	UGHRLCJQQBYBPV-YRKFHGTDSA-N		chebi:24995		lincs	LSM-16156;	;formula	C28H40N4O5
chebi:51603				2-methylbenzoxazole		2-Methylbenzoxazol	2-methyl-1,3-benzoxazole	DQSHFKPKFISSNM-UHFFFAOYSA-N	Cc1nc2ccccc2o1	Benzoxazole, 2-methyl-	133.14732	C8H7NO	InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3				cas	95-21-6;	;hmdb	HMDB32390;	;formula	C8H7NO;	;beilstein	112297;	;patent	EP0447965	US5151523;	;pmid	21210064;	;reaxys	112297
chebi:80920				alpha-Sanshool		InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8-,13-12+	SBXYHCVXUCYYJT-UEOYEZOQSA-N	247.37580	C16H25NO	C\\C=C\\C=C\\C=C/CC\\C=C\\C(=O)NCC(C)C		chebi:29348		cas	504-97-2;	;kegg	C17091;	;formula	C16H25NO
chebi:81925				Fomesafen		438.76300	BGZZWXTVIYUUEY-UHFFFAOYSA-N	InChI=1S/C15H10ClF3N2O6S/c1-28(25,26)20-14(22)10-7-9(3-4-12(10)21(23)24)27-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3,(H,20,22)	CS(=O)(=O)NC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O	C15H10ClF3N2O6S		chebi:35618	chebi:90852		cas	72178-02-0;	;kegg	C18736;	;formula	C15H10ClF3N2O6S
chebi:87085				35-aminobacteriohopane-30,31,32,33,34-pentol		(2S,3S,4R,5R,6R,7S)-1-amino-7-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl]octane-2,3,4,5,6-pentol	aminobacteriohopanepentol	C[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CN)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C	InChI=1S/C35H63NO5/c1-20(27(38)29(40)30(41)28(39)23(37)19-36)21-11-16-32(4)22(21)12-17-34(6)25(32)9-10-26-33(5)15-8-14-31(2,3)24(33)13-18-35(26,34)7/h20-30,37-41H,8-19,36H2,1-7H3/t20-,21+,22-,23-,24-,25+,26+,27+,28-,29+,30-,32-,33-,34+,35+/m0/s1	C35H63NO5	577.87840	NSCULDDFRWOMLE-IYFNNQAXSA-N				cas	99541-79-4;	;pmid	22826256;	;formula	C35H63NO5;	;lipid_maps_instance	LMPR04000009
chebi:114311				2-(3,4-dichlorophenyl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide		CC1=C(C=C(C=C1)NC(=O)CC2=CC(=C(C=C2)Cl)Cl)S(=O)(=O)N(C)C	C17H18Cl2N2O3S	401.309	InChI=1S/C17H18Cl2N2O3S/c1-11-4-6-13(10-16(11)25(23,24)21(2)3)20-17(22)9-12-5-7-14(18)15(19)8-12/h4-8,10H,9H2,1-3H3,(H,20,22)	CIBZECAENHZALH-UHFFFAOYSA-N		chebi:35358		lincs	LSM-25771;	;formula	C17H18Cl2N2O3S
chebi:50588				1H-silole		cyc-C4H4SiH2	MWIOWTHNDCFSDK-UHFFFAOYSA-N	[SiH2]1C=CC=C1	1H-silole	82.17594	C4H6Si	InChI=1S/C4H6Si/c1-2-4-5-3-1/h1-4H,5H2		chebi:50587		cas	4723-64-2;	;beilstein	878187;	;formula	C4H6Si
chebi:96701				3-(1,3-benzodioxol-5-yl)-1-[[(4R,5S)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		ZBKDHRFNQBVZSS-SEXOINJZSA-N	571.687	C29H37N3O7S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@H](C)CO	InChI=1S/C29H37N3O7S/c1-19-15-32(20(2)17-33)40(35,36)28-12-9-22(21-7-5-4-6-8-21)13-26(28)39-27(19)16-31(3)29(34)30-23-10-11-24-25(14-23)38-18-37-24/h7,9-14,19-20,27,33H,4-6,8,15-18H2,1-3H3,(H,30,34)/t19-,20-,27-/m1/s1				lincs	LSM-8080;	;formula	C29H37N3O7S
chebi:81771				Maleic hydrazide		C4H4N2O2	BGRDGMRNKXEXQD-UHFFFAOYSA-N	O=c1ccc(=O)[nH][nH]1	InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)	112.08680				cas	123-33-1;	;kegg	C18474;	;formula	C4H4N2O2
chebi:57609				(2S,6S)-2,6-diaminopimelic acid dizwitterion		InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1	LL-2,6-diaminopimelic acid dizwitterion	LL-2,6-diaminopimelate	190.19710	C7H14N2O4	GMKMEZVLHJARHF-WHFBIAKZSA-N	(S,S)-2,6-diaminopimelic acid dizwitterion	[NH3+][C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O	(2S,6S)-2,6-diazaniumylheptanedioate	(2S,6S)-2,6-diammonioheptanedioate	L,L-2,6-diaminopimelic acid dizwitterion				formula	C7H14N2O4
chebi:119902				N-(4-chlorophenyl)-N-ethyl-6-(propan-2-ylamino)-4-(trifluoromethyl)-3-pyridinecarboxamide		CCN(C1=CC=C(C=C1)Cl)C(=O)C2=CN=C(C=C2C(F)(F)F)NC(C)C	FSMWWOWLPLWAIA-UHFFFAOYSA-N	InChI=1S/C18H19ClF3N3O/c1-4-25(13-7-5-12(19)6-8-13)17(26)14-10-23-16(24-11(2)3)9-15(14)18(20,21)22/h5-11H,4H2,1-3H3,(H,23,24)	C18H19ClF3N3O	385.812				lincs	LSM-31346;	;formula	C18H19ClF3N3O
chebi:130375				LSM-41924		DTWGTGRILLYOKN-CMTIAEDTSA-N	C1CCN2[C@H](CN(C1)S(=O)(=O)C3=CC=CS3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	InChI=1S/C27H30N2O3S2/c30-20-25-27(23-14-12-22(13-15-23)11-10-21-7-2-1-3-8-21)24-19-28(16-4-5-17-29(24)25)34(31,32)26-9-6-18-33-26/h1-3,6-15,18,24-25,27,30H,4-5,16-17,19-20H2/t24-,25+,27-/m1/s1	494.672	C27H30N2O3S2				lincs	LSM-41924;	;formula	C27H30N2O3S2
chebi:85130				7,8-dihydroxanthopterin		NC1=NC(=O)C2NC(=O)CNC2=N1	7,8-dihydroxanthopterin	2-amino-1,4a,5,7-tetrahydropteridine-4,6-dione	WBZKQFAVPDYTLF-UHFFFAOYSA-N	181.15210	C6H7N5O2	InChI=1S/C6H7N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h3H,1H2,(H,9,12)(H3,7,8,10,11,13)				pmid	23150985;	;formula	C6H7N5O2
chebi:79601				4-(1-Ethyl-2-phenylbutyl)phenol		C18H22O	InChI=1S/C18H22O/c1-3-17(14-8-6-5-7-9-14)18(4-2)15-10-12-16(19)13-11-15/h5-13,17-19H,3-4H2,1-2H3	CCC(C(CC)c1ccc(O)cc1)c1ccccc1	254.36670	DCPFFPJQACSWPX-UHFFFAOYSA-N				kegg	C15082;	;formula	C18H22O
chebi:129740				[(8S,9S,10S)-6-(2-pyridinylmethyl)-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		ZLAMFFFFACPEQP-CYXNTTPDSA-N	C1CCN2[C@H](CN(C1)CC3=CC=CC=N3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C5=CN=CC=C5	InChI=1S/C26H30N4O/c31-19-25-26(21-10-8-20(9-11-21)22-6-5-12-27-16-22)24-18-29(14-3-4-15-30(24)25)17-23-7-1-2-13-28-23/h1-2,5-13,16,24-26,31H,3-4,14-15,17-19H2/t24-,25-,26+/m1/s1	C26H30N4O	414.544				lincs	LSM-41291;	;formula	C26H30N4O
chebi:44788		chebi:37026	chebi:44787		2-succinylbenzoic acid		222.19410	OC(=O)CCC(=O)c1ccccc1C(O)=O	2-(3-carboxypropanoyl)benzoic acid	YIVWQNVQRXFZJB-UHFFFAOYSA-N	InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)	2-SUCCINYLBENZOATE	o-Succinylbenzoate	4-(2'-carboxyphenyl)-4-oxobutyric acid	2-(3-carboxypropionyl)benzoic acid	C11H10O5	Succinylbenzoate	o-succinylbenzoic acid		chebi:35692		beilstein	2696599;	;pdbechem	OSB;	;kegg	C02730;	;formula	C11H10O5	222.19410;	;cas	27415-09-4;	;knapsack	C00000743
chebi:112059				3-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C26H35N3O5	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-13-20(27-25(30)19-8-7-9-21(12-19)32-5)10-11-22(23)26(31)29(4)15-24(17)33-6/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18+,24+/m0/s1	VOXXDJJXVVGJRQ-HOOSLVGPSA-N	469.574		chebi:24995		lincs	LSM-23472;	;formula	C26H35N3O5
chebi:39186				(E)-thiamethoxam		(4E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine	CN1COCN(Cc2cnc(Cl)s2)\\C1=N\\[N+]([O-])=O	NWWZPOKUUAIXIW-DHZHZOJOSA-N	C8H10ClN5O3S	291.71500	InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+		chebi:39185		cas	153719-23-4;	;beilstein	8491021;	;kegg	C18513;	;formula	C8H10ClN5O3S
chebi:49019				3-methylthiopropanol		C4H10OS	106.18760	3-Hydroxypropyl methyl sulfide	3-Methylmercapto-1-propanol	CZUGFKJYCPYHHV-UHFFFAOYSA-N	Methionol	3-(methylsulfanyl)propan-1-ol	CSCCCO	gamma-Methylmercaptopropyl alcohol	3-(Methylthio)propyl alcohol	InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3		chebi:86315	chebi:22327		cas	505-10-2;	;hmdb	HMDB31716;	;formula	C4H10OS;	;beilstein	1731208;	;reaxys	1731208;	;pmid	20805008	12537449	18850096;	;metacyc	CPD-7037
chebi:70933				N-tetracosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		InChI=1S/C46H95N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-45(50)47-43(41-55-56(52,53)54-40-39-48(4,5)6)46(51)44(49)37-34-31-28-26-25-27-30-33-36-42(2)3/h42-44,46,49,51H,7-41H2,1-6H3,(H-,47,50,52,53)/t43-,44+,46-/m0/s1	C46H95N2O7P	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	4-hydroxy-15-methyl-N-tetracosanoylhexadecasphinganine-1-phosphocholine	KBZLRRCMFAYCEY-DTLWHLCPSA-N	819.22950		chebi:70776		formula	C46H95N2O7P
chebi:20725				6-hydroxydopa		3,4,6-topa	InChI=1S/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-13H,1,10H2,(H,14,15)	NC(Cc1cc(O)c(O)cc1O)C(O)=O	6-OHdopa	2,4,5-trihydroxyphenylalanine	2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid	3,4,6-trihydroxyphenylalanine	C9H11NO5	213.18738	YLKRUSPZOTYMAT-UHFFFAOYSA-N	2,5-dihydroxytyrosine		chebi:83925		cas	21373-30-8;	;formula	C9H11NO5
chebi:29660				Palustric acid		MLBYBBUZURKHAW-MISYRCLQSA-N	302.452	InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17H,5-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1	C20H30O2	Palustric acid	CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@](C)([C@@H]1CC2)C(O)=O	8,13-Abietadien-18-oic acid	NSC 148945				cas	1945-53-5;	;kegg	C12077;	;formula	C20H30O2
chebi:121428				N-[(3-nitrophenyl)methylideneamino]-2-benzofurancarboxamide		InChI=1S/C16H11N3O4/c20-16(15-9-12-5-1-2-7-14(12)23-15)18-17-10-11-4-3-6-13(8-11)19(21)22/h1-10H,(H,18,20)	C16H11N3O4	C1=CC=C2C(=C1)C=C(O2)C(=O)NN=CC3=CC(=CC=C3)[N+](=O)[O-]	309.277	BDJAQWUJIPHDNG-UHFFFAOYSA-N				lincs	LSM-32871;	;formula	C16H11N3O4
chebi:93372				(3S)-2-(2-chloro-1-oxoethyl)-1,1-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid methyl ester		C17H19ClN2O3	CC1(C2=C(C[C@H](N1C(=O)CCl)C(=O)OC)C3=CC=CC=C3N2)C	InChI=1S/C17H19ClN2O3/c1-17(2)15-11(10-6-4-5-7-12(10)19-15)8-13(16(22)23-3)20(17)14(21)9-18/h4-7,13,19H,8-9H2,1-3H3/t13-/m0/s1	334.798	YTNZJAMWMLPAQY-ZDUSSCGKSA-N				lincs	LSM-3752;	;formula	C17H19ClN2O3
chebi:88602				PI(18:1(11Z)/18:1(9Z))		PI(18:1w7/18:1w9)	PI(18:1n7/18:1n9)	863.108	1-Vaccenoyl-2-oleoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(18:1n7/18:1n9)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])(O)=O	FTAJUMMOKVEZBE-BPSMPOADSA-N	1-(11Z-Octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(18:1/18:1)	PI(18:1/18:1)	Phosphatidylinositol(18:1/18:1)	PIno(18:1w7/18:1w9)	PI(36:2)	Phosphatidylinositol(36:2)	[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	Phosphatidylinositol(18:1w7/18:1w9)	C45H83O13P	InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,18,20,37,40-45,48-52H,3-12,14,16-17,19,21-36H2,1-2H3,(H,53,54)/b15-13-,20-18-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	PIno(18:1n7/18:1n9)	PIno(36:2)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09825;	;metacyc	Phosphatidylinositols;	;formula	C45H83O13P;	;pmid	20671299
chebi:79296				indigoidine		(3E)-5-amino-3-(5-amino-2,6-dioxo-1,6-dihydropyridin-3(2H)-ylidene)pyridine-2,6(1H,3H)-dione	ALDIVIWLBSDGGN-ONEGZZNKSA-N	InChI=1S/C10H8N4O4/c11-5-1-3(7(15)13-9(5)17)4-2-6(12)10(18)14-8(4)16/h1-2H,11-12H2,(H,13,15,17)(H,14,16,18)/b4-3+	NC1=C\\C(C(=O)NC1=O)=C1\\C=C(N)C(=O)NC1=O	5,5'-diamino-4,4'-dihydroxy-3,3'-diazadiphenoquinone-(2,2')	248.19490	C10H8N4O4		chebi:35356	chebi:47989		cas	2435-59-8;	;pmid	17237222;	;formula	C10H8N4O4;	;reaxys	621302
chebi:111210				6,7-dimethoxy-4-(2-oxolanylmethylamino)-1H-quinazoline-2-thione		321.396	CTYSCOMGJSFQHS-UHFFFAOYSA-N	InChI=1S/C15H19N3O3S/c1-19-12-6-10-11(7-13(12)20-2)17-15(22)18-14(10)16-8-9-4-3-5-21-9/h6-7,9H,3-5,8H2,1-2H3,(H2,16,17,18,22)	C15H19N3O3S	COC1=C(C=C2C(=C1)C(=NC(=S)N2)NCC3CCCO3)OC				lincs	LSM-22666;	;formula	C15H19N3O3S
chebi:131872				hydroxy saturated fatty acid anion		hydroxy saturated fatty acid anions		chebi:59835	chebi:58953		formula	
chebi:87950				9-ribosyl-trans-zeatin 5'-diphosphate(3-)		C15H20N5O11P2	508.294	9-ribosyl-trans-zeatin 5'-diphosphate	N-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-5'-O-[(phosphonatooxy)phosphinato]adenosine	InChI=1S/C15H23N5O11P2/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(30-15)5-29-33(27,28)31-32(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,16,17,18)(H2,24,25,26)/p-3/b8-2+/t9-,11-,12-,15-/m1/s1	MXFPFNSSZYNJGX-HNNGNKQASA-K	N(C=1N=CN=C2C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)([O-])[O-])[O-])[C@@H](O)[C@H]3O)C/C=C(/CO)\\C				pmid	15280363;	;formula	C15H20N5O11P2;	;metacyc	CPD-4204
chebi:38705				thiomalic acid		C4H6O4S	thiomalic acid	OC(=O)CC(S)C(O)=O	2-sulfanylsuccinic acid	monomercaptosuccinic acid	2-mercaptosuccinic acid	2-sulfanylbutanedioic acid	mercaptosuccinic acid	2-thiomalic acid	150.15404	NJRXVEJTAYWCQJ-UHFFFAOYSA-N	InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)	alpha-mercaptosuccinic acid		chebi:66873		cas	70-49-5;	;beilstein	1099858;	;gmelin	218084;	;formula	C4H6O4S
chebi:93090				LSM-3388		InChI=1S/C22H20FN3O2/c1-22(2)19-16(15-8-3-4-9-17(15)24-19)11-18-20(27)25(21(28)26(18)22)12-13-6-5-7-14(23)10-13/h3-10,18,24H,11-12H2,1-2H3/t18-/m0/s1	C22H20FN3O2	ANIBZVAFEQDQJF-SFHVURJKSA-N	377.412	CC1(C2=C(C[C@@H]3N1C(=O)N(C3=O)CC4=CC(=CC=C4)F)C5=CC=CC=C5N2)C				lincs	LSM-3388;	;formula	C22H20FN3O2
chebi:67358				pisonin A		222.19410	5-hydroxy-6,7-dimethoxy-4H-chromen-4-one	YZBKMZJFKYGNON-UHFFFAOYSA-N	5-hydroxy-6,7-dimethoxychromone	C11H10O5	InChI=1S/C11H10O5/c1-14-8-5-7-9(6(12)3-4-16-7)10(13)11(8)15-2/h3-5,13H,1-2H3	COc1cc2occc(=O)c2c(O)c1OC		chebi:35618		reaxys	21559746;	;formula	C11H10O5;	;pmid	21542597
chebi:70129				Stemofuran O		312.35970	COc1c(C)c(OC)c(C)c(c1C)-c1cc2c(O)cccc2o1	InChI=1S/C19H20O4/c1-10-17(11(2)19(22-5)12(3)18(10)21-4)16-9-13-14(20)7-6-8-15(13)23-16/h6-9,20H,1-5H3	2-(3,5-dimethoxy-2,4,6-trimethylphenyl)-1-benzofuran-4-ol	OHZINUTYNDAXCG-UHFFFAOYSA-N	C19H20O4				pmid	21126060;	;formula	C19H20O4
chebi:108582				7-hydroxy-8-methoxy-3-(4-methoxyphenyl)-1-benzopyran-4-one		COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3OC)O	InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-16-12(15(13)19)7-8-14(18)17(16)21-2/h3-9,18H,1-2H3	298.291	SELGEUSJRWRBQR-UHFFFAOYSA-N	C17H14O5		chebi:38756		lincs	LSM-19957;	;formula	C17H14O5
chebi:122406				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		449.498	C1C[C@H]([C@H](O[C@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	NAHOTKSUDDAWEB-MBOZVWFJSA-N	C22H31N3O7	InChI=1S/C22H31N3O7/c26-13-20-17(24-22(28)15-1-4-18-19(11-15)31-14-30-18)3-2-16(32-20)5-6-23-21(27)12-25-7-9-29-10-8-25/h1,4,11,16-17,20,26H,2-3,5-10,12-14H2,(H,23,27)(H,24,28)/t16-,17-,20-/m1/s1		chebi:22475		lincs	LSM-33849;	;formula	C22H31N3O7
chebi:47500				methyl 2-\{[5-(\{3-chloro-4-[(5S)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]-N-(phenylsulfonyl)-L-phenylalanyl\}amino)pentyl]oxy\}-6-hydroxybenzoate		InChI=1S/C31H34ClN3O10S2/c1-44-31(39)29-25(36)11-8-12-26(29)45-16-7-3-6-15-33-30(38)24(34-46(40,41)21-9-4-2-5-10-21)18-20-13-14-22(23(32)17-20)27-19-28(37)35-47(27,42)43/h2,4-5,8-14,17,24,27,34,36H,3,6-7,15-16,18-19H2,1H3,(H,33,38)(H,35,37)/t24-,27-/m0/s1	LZJDVHWALQMKBR-IGKIAQTJSA-N	methyl 2-{[5-({3-chloro-4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]-N-(phenylsulfonyl)-L-phenylalanyl}amino)pentyl]oxy}-6-hydroxybenzoate	708.20058	[H]Oc1c([H])c([H])c([H])c(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])S(=O)(=O)c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])c2c([H])c([H])c(c(Cl)c2[H])[C@]2([H])C([H])([H])C(=O)N([H])S2(=O)=O)c1C(=O)OC([H])([H])[H]	C31H34ClN3O10S2		chebi:90852	chebi:36054		pdbechem	IZF;	;formula	C31H34ClN3O10S2
chebi:104476				1-(4-methoxyphenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		470.562	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C	PJDHXRQRCWLMLV-SAHWJRBASA-N	C25H34N4O5	InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-22-11-8-19(12-21(22)24(30)29(3)14-23(16)33-5)28-25(31)27-18-6-9-20(32-4)10-7-18/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17+,23-/m1/s1		chebi:24995		lincs	LSM-15840;	;formula	C25H34N4O5
chebi:124505				1-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)urea		AMQZKZPLMSJSIN-LJKQEARRSA-N	C28H37FN4O4	InChI=1S/C28H37FN4O4/c1-18-14-33(19(2)17-34)27(35)13-21-12-24(31-28(36)30-23-8-6-22(29)7-9-23)10-11-25(21)37-26(18)16-32(3)15-20-4-5-20/h6-12,18-20,26,34H,4-5,13-17H2,1-3H3,(H2,30,31,36)/t18-,19-,26-/m1/s1	512.617	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO				lincs	LSM-35947;	;formula	C28H37FN4O4
chebi:84972				cholesteryl tetracosadienoate		C51H88O2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC([*])=O	733.24322	CE 24:2		chebi:17002		formula	C51H88O2
chebi:70973				monoethyl phthalate		C=1C=CC(=C(C1)C(=O)OCC)C(=O)O	C10H10O4	194.184	2-(ethoxycarbonyl)benzoic acid	InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)	YWWHKOHZGJFMIE-UHFFFAOYSA-N	phthalic acid monoethyl ester	mEtP		chebi:23990	chebi:132610		cas	2306-33-4;	;hmdb	HMDB02120;	;pmid	22222007	22612475	21575223	20822678	22498808	20797930	20368132	22770225	19223940	20185384	20392686	21429484	21440302	20701950	21395215	22262702	21524797	20354564	20493630	21955883	21429583	22421452	20574658	22054055;	;formula	C10H10O4;	;reaxys	1956404
chebi:99518				LSM-10897		InChI=1S/C28H35N3O6S/c1-18-14-31(19(2)16-32)28(33)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-36-26(18)15-30(5)38(34,35)27-20(3)29-37-21(27)4/h6-13,18-19,26,32H,14-17H2,1-5H3/t18-,19-,26-/m1/s1	C28H35N3O6S	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=C(ON=C4C)C)[C@H](C)CO	UYIXVJNNAXNMSD-LJKQEARRSA-N	541.661				lincs	LSM-10897;	;formula	C28H35N3O6S
chebi:111776				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		581.663	UCPVSNSDYZNCRX-QLVXXPONSA-N	InChI=1S/C33H35N5O5/c1-21-18-38(22(2)20-39)32(41)26-11-7-13-28(35-31(40)24-14-16-34-17-15-24)30(26)43-29(21)19-37(3)33(42)36-27-12-6-9-23-8-4-5-10-25(23)27/h4-17,21-22,29,39H,18-20H2,1-3H3,(H,35,40)(H,36,42)/t21-,22-,29+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	C33H35N5O5				lincs	LSM-23189;	;formula	C33H35N5O5
chebi:72347				phosphatidylcholine O-32:1		718.0395	PC O-32:1	C[N+](C)([CH2-])CCO[P+]([O-])(=O)OC[C@@H](CO[*])O[*]	phosphatidylcholine(O-32:1)	C40H80NO7P	PC(O-32:1)		chebi:68489		formula	C40H80NO7P
chebi:90916				FPAWFTKLYPRT		L-phenylalanyl-L-prolyl-L-alanyl-L-tryptophyl-L-phenylalanyl-L-threonyl-L-lysyl-L-leucyl-L-tyrosyl-L-prolyl-L-arginyl-L-threonine	1526.781	C77H107N17O16	AMJFNKKPHDWUAI-OWUIDHLFSA-N	L-Phe-L-Pro-L-Ala-L-Trp-L-Phe-L-Thr-L-Lys-L-Leu-L-Tyr-L-Pro-L-Arg-L-Thr	InChI=1S/C77H107N17O16/c1-43(2)37-57(68(101)90-60(40-49-29-31-51(97)32-30-49)75(108)94-36-18-28-62(94)72(105)85-56(26-16-34-82-77(80)81)67(100)92-64(46(5)96)76(109)110)88-66(99)55(25-14-15-33-78)86-73(106)63(45(4)95)91-70(103)58(39-48-21-10-7-11-22-48)89-69(102)59(41-50-42-83-54-24-13-12-23-52(50)54)87-65(98)44(3)84-71(104)61-27-17-35-93(61)74(107)53(79)38-47-19-8-6-9-20-47/h6-13,19-24,29-32,42-46,53,55-64,83,95-97H,14-18,25-28,33-41,78-79H2,1-5H3,(H,84,104)(H,85,105)(H,86,106)(H,87,98)(H,88,99)(H,89,102)(H,90,101)(H,91,103)(H,92,100)(H,109,110)(H4,80,81,82)/t44-,45?,46?,53-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1	Phe-Pro-Ala-Trp-Phe-Thr-Lys-Leu-Tyr-Pro-Arg-Thr	C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N1CCC[C@H]1C(N[C@H](C(=O)N[C@H](C(O)=O)C(O)C)CCCNC(=N)N)=O)=O)CC=2C=CC(=CC2)O)=O)CC(C)C)=O)CCCCN)=O)C(O)C)=O)CC=3C=CC=CC3)=O)CC4=CNC5=C4C=CC=C5)([C@@H](NC(=O)[C@H]6N(CCC6)C([C@H](CC7=CC=CC=C7)N)=O)C)=O		chebi:15841		pmid	26405107;	;formula	C77H107N17O16
chebi:96861				(2R)-2-[(4R,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3OC)O[C@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO	AWBBMFXXCINDIY-SGQNLQFHSA-N	549.683	C30H35N3O5S	InChI=1S/C30H35N3O5S/c1-22-18-33(23(2)21-34)39(35,36)30-14-12-24(11-13-26-9-5-6-10-27(26)37-4)16-28(30)38-29(22)20-32(3)19-25-8-7-15-31-17-25/h5-10,12,14-17,22-23,29,34H,18-21H2,1-4H3/t22-,23-,29+/m1/s1		chebi:51683		lincs	LSM-8240;	;formula	C30H35N3O5S
chebi:36641				3aH-benzimidazole		3aH-benzimidazole	VRKAZVNMMPXRKG-UHFFFAOYSA-N	C1=CC2N=CN=C2C=C1	118.13602	C7H6N2	InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-6H		chebi:36622		formula	C7H6N2
chebi:63761				1-oleoyl-2-palmitoyl-3-alpha-D-galactosyl-sn-glycerol		757.08930	(2S)-3-(alpha-D-galactopyranosyloxy)-2-(palmitoyloxy)propyl (9Z)-octadec-9-enoate	3-O-alpha-D-Galp-1-O-Ole-2-O-Pal-sn-GRO	1-O-oleoyl-2-O-palmitoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol	1-O-oleoyl-2-O-hexadecanoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol	C43H80O10	1-oleoyl-2-hexadecanoyl-3-alpha-D-galactosyl-sn-glycerol	1-O-oleoyl-2-O-hexadecanoyl-3-O-(alpha-D-galactosyl)-sn-glycerol	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\\C=C/CCCCCCCC	JBZBYHKCRFIXBI-BNOJPGAFSA-N	(2S)-3-(alpha-D-galactopyranosyloxy)-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate	InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3/b18-17-/t36-,37-,40+,41+,42-,43+/m1/s1	1-O-oleoyl-2-O-palmitoyl-3-O-(alpha-D-galactosyl)-sn-glycerol		chebi:63751		reaxys	7898464;	;formula	C43H80O10;	;pmid	21601180
chebi:76553				(3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA		(R)-3-hydroxy-(13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA	C49H82N7O18P3S	DJFYUJGCXYXLHR-USTMILFWSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosa-13,16,19,22-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-coenzyme A	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C49H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h8-9,11-12,14-15,17-18,35-38,42-44,48,57,60-61H,4-7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/b9-8-,12-11-,15-14-,18-17-/t37-,38-,42-,43-,44+,48-/m1/s1	(R)-3-hydroxy-(13Z,16Z,19Z,22Z)-octacosatetraenoyl-coenzyme A	1182.19800		chebi:15456	chebi:51006	chebi:20060	chebi:61910		formula	C49H82N7O18P3S
chebi:102210				2-[(1S,3S,4aR,9aS)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		ALHQUDNRSCILRO-FTJYFCJYSA-N	C24H35N3O5	445.553	InChI=1S/C24H35N3O5/c1-2-10-25-22(29)13-17-12-19-18-11-16(27-24(30)26-15-6-4-3-5-7-15)8-9-20(18)32-23(19)21(14-28)31-17/h8-9,11,15,17,19,21,23,28H,2-7,10,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,19+,21-,23-/m0/s1	CCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCCC4				lincs	LSM-13568;	;formula	C24H35N3O5
chebi:120927				2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thio]-N-(3-methoxyphenyl)acetamide		344.393	OLSUPJRKPJAFBY-UHFFFAOYSA-N	C15H16N6O2S	InChI=1S/C15H16N6O2S/c1-9-6-12-19-20-15(21(12)14(16)17-9)24-8-13(22)18-10-4-3-5-11(7-10)23-2/h3-7H,8H2,1-2H3,(H2,16,17)(H,18,22)	CC1=CC2=NN=C(N2C(=N1)N)SCC(=O)NC3=CC(=CC=C3)OC				lincs	LSM-32370;	;formula	C15H16N6O2S
chebi:100815				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[(1-methyl-4-imidazolyl)sulfonyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide		PSOMVEOYXZFBLO-WTGUMLROSA-N	496.554	InChI=1S/C22H29FN4O6S/c1-26-11-22(25-14-26)34(30,31)27-10-17(28)12-32-13-20-19(27)6-5-18(33-20)8-21(29)24-9-15-3-2-4-16(23)7-15/h2-4,7,11,14,17-20,28H,5-6,8-10,12-13H2,1H3,(H,24,29)/t17-,18-,19-,20+/m1/s1	CN1C=C(N=C1)S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)NCC4=CC(=CC=C4)F)O	C22H29FN4O6S				lincs	LSM-12189;	;formula	C22H29FN4O6S
chebi:47980		chebi:39908	chebi:6334		threo-3-methyl-L-aspartic acid		LXRUAYBIUSUULX-HRFVKAFMSA-N	(2S,3S)-2-amino-3-methylbutanedioic acid	L-threo-3-Methylaspartate	(3S)-3-methyl-L-aspartic acid	C[C@@H]([C@H](N)C(O)=O)C(O)=O	C5H9NO4	threo-3-methyl-L-aspartic acid	InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1	147.12930	2S,3S-3-METHYLASPARTIC ACID		chebi:36164	chebi:83822		pdbechem	3MD;	;kegg	C03618;	;formula	C5H9NO4	147.12930;	;beilstein	4664207	1724461;	;drugbank	DB04538;	;reaxys	1724461;	;pmid	9718309
chebi:131580				6-azathymidine		6-aza-2'-deoxythymidine	LXHOFEUVCQUXRZ-RRKCRQDMSA-N	6-aza-2'-deoxythymine	2-(2-Deoxy-beta-D-erythro-pentofuranosyl)-6-methyl-1,2,4-triazine-3,5(2H,4H)-dione	[C@@H]1(N2C(NC(=O)C(=N2)C)=O)O[C@H](CO)[C@H](C1)O	2-(2'-Deoxy-D-ribofuranosyl)-6-methyl-as-triazine-3,5(2H,4H)-dione	243.217	C9H13N3O5	2'-deoxy-6-azathymine	Azathymidine	2-(2-deoxy-beta-D-erythro-pentofuranosyl)-6-methyl-1,2,4-triazine-3,5(2H,4H)-dione	2'-deoxy-6-azathymidine	InChI=1S/C9H13N3O5/c1-4-8(15)10-9(16)12(11-4)7-2-5(14)6(3-13)17-7/h5-7,13-14H,2-3H2,1H3,(H,10,15,16)/t5-,6+,7+/m0/s1				beilstein	30380;	;cas	13410-30-5;	;pmid	4291096	14421504	13299319	13315367	14435160;	;formula	C9H13N3O5;	;reaxys	30380
chebi:35898				tetraphosphorus(1+)		P4(+)	[Td-(13)-Delta(4)-closo]tetraphosphorus(1+)	P4	XPTMHAAYCORNKQ-UHFFFAOYSA-N	123.89504	InChI=1S/P4/c1-2-3(1)4(1)2/q+1	tetrahedro-tetraphosphorus(1+)	[P+]12p3p1p23	[P4](+)		chebi:35894		cas	62611-24-9;	;gmelin	532677;	;formula	P4
chebi:62738				15-cis-4,4'-diapophytoene		NXJJBCPAGHGVJC-LIKFLUFESA-N	InChI=1S/C30H48/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-18,23-24H,11-14,19-22H2,1-8H3/b10-9-,27-17+,28-18+,29-23+,30-24+	C30H48	12-cis-dehydrosqualene	12cis-dehydrosqualene	(6E,10E,12Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,12,14,18,22-heptaene	408.70210	(12Z)-dehydrosqualene	15-cis-4,4'-diapophytoene	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C/C=C(\\C)CC\\C=C(/C)CCC=C(C)C	Dehydrosqualene		chebi:62736		metacyc	CPD-9906;	;kegg	C16144;	;reaxys	9234037;	;formula	C30H48;	;pmid	7275937
chebi:127374				1-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C29H40N4O6	540.652	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	LBSHWJURJCXAHO-OSOCVKALSA-N	InChI=1S/C29H40N4O6/c1-18(2)30-29(36)31-23-7-9-24-22(11-23)12-28(35)33(20(4)16-34)13-19(3)27(39-24)15-32(5)14-21-6-8-25-26(10-21)38-17-37-25/h6-11,18-20,27,34H,12-17H2,1-5H3,(H2,30,31,36)/t19-,20-,27-/m0/s1				lincs	LSM-38932;	;formula	C29H40N4O6
chebi:108432				N-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]thio]-N-[(4-methoxyphenyl)methyl]acetamide		COC1=CC=C(C=C1)CN(C2=CC=C(C=C2)F)C(=O)CSC3=NN=C(O3)C4=CC=CC=C4F	LJVNNQWPOZMUFH-UHFFFAOYSA-N	InChI=1S/C24H19F2N3O3S/c1-31-19-12-6-16(7-13-19)14-29(18-10-8-17(25)9-11-18)22(30)15-33-24-28-27-23(32-24)20-4-2-3-5-21(20)26/h2-13H,14-15H2,1H3	467.490	C24H19F2N3O3S		chebi:13248		lincs	LSM-19808;	;formula	C24H19F2N3O3S
chebi:117645				4,4,4-trifluoro-N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		LBVOXJOHMPITGR-XUJKJYMVSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	609.701	C27H42F3N3O7S	InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-41(5,37)38)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)25(35)11-12-27(28,29)30/h9-10,14,18-20,24,31,34H,6-8,11-13,15-17H2,1-5H3/t18-,19+,20+,24+/m1/s1		chebi:24995		lincs	LSM-29094;	;formula	C27H42F3N3O7S
chebi:53538				poly(arginine) macromolecule		poly(arginine)	(C8H18N4O)n	poly{imino[1-(3-carbamimidamidopropyl)-2-oxoethane-1,2-diyl]}				beilstein	10419426;	;formula	(C8H18N4O)n
chebi:100520				2-[(1S,3R,4aS,9aR)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCCC5	C29H37N3O5	InChI=1S/C29H37N3O5/c1-18(19-8-4-2-5-9-19)30-27(34)16-22-15-24-23-14-21(32-29(35)31-20-10-6-3-7-11-20)12-13-25(23)37-28(24)26(17-33)36-22/h2,4-5,8-9,12-14,18,20,22,24,26,28,33H,3,6-7,10-11,15-17H2,1H3,(H,30,34)(H2,31,32,35)/t18-,22+,24-,26-,28+/m0/s1	CGDALBMFLMENHX-UKPIWMLRSA-N	507.622				lincs	LSM-11894;	;formula	C29H37N3O5
chebi:68411				plakortolide N		(3S,4aS,7aS)-3-[12-(4-hydroxyphenyl)dodecyl]-3,4a-dimethyltetrahydrofuro[3,2-c][1,2]dioxin-6(3H)-one	QRPPIDRCLPPPDS-RNXOBYDBSA-N	InChI=1S/C26H40O5/c1-25(20-26(2)23(30-31-25)19-24(28)29-26)18-12-10-8-6-4-3-5-7-9-11-13-21-14-16-22(27)17-15-21/h14-17,23,27H,3-13,18-20H2,1-2H3/t23-,25-,26-/m0/s1	432.59280	[H][C@]12CC(=O)O[C@@]1(C)C[C@](C)(CCCCCCCCCCCCc1ccc(O)cc1)OO2	C26H40O5		chebi:37581		reaxys	21309210;	;formula	C26H40O5;	;pmid	21261297
chebi:17836		chebi:11959	chebi:20314		4-aminobenzoate		4-aminobenzoic acid, ion(1-)	136.12860	C7H6NO2	InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1	Nc1ccc(cc1)C([O-])=O	ALYNCZNDIQEVRV-UHFFFAOYSA-M	p-aminobenzoate	4-aminobenzoate		chebi:22494	chebi:63473		beilstein	3904778;	;kegg	C00568;	;formula	C7H6NO2;	;gmelin	82609;	;um-bbd_compid	c0550;	;cas	2906-28-7;	;reaxys	3904778
chebi:116110				N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanehydrazide		249.334	DQNRVEZJSBSRLK-UHFFFAOYSA-N	CCC(=O)NNC1=NC2=C(S1)C=CC(=C2C)C	C12H15N3OS	InChI=1S/C12H15N3OS/c1-4-10(16)14-15-12-13-11-8(3)7(2)5-6-9(11)17-12/h5-6H,4H2,1-3H3,(H,13,15)(H,14,16)				lincs	LSM-27566;	;formula	C12H15N3OS
chebi:111365				2-chlorobenzoic acid [4-[[[oxo(2-pyridinyl)methyl]hydrazinylidene]methyl]phenyl] ester		379.797	InChI=1S/C20H14ClN3O3/c21-17-6-2-1-5-16(17)20(26)27-15-10-8-14(9-11-15)13-23-24-19(25)18-7-3-4-12-22-18/h1-13H,(H,24,25)	HYLQDUPFGMBLGV-UHFFFAOYSA-N	C20H14ClN3O3	C1=CC=C(C(=C1)C(=O)OC2=CC=C(C=C2)C=NNC(=O)C3=CC=CC=N3)Cl				lincs	LSM-22821;	;formula	C20H14ClN3O3
chebi:108117				4-hydroxy-3-(1-piperidinylmethyl)-1-benzopyran-2-one		C1CCN(CC1)CC2=C(C3=CC=CC=C3OC2=O)O	C15H17NO3	ZZUCJGSOKDNIEZ-UHFFFAOYSA-N	InChI=1S/C15H17NO3/c17-14-11-6-2-3-7-13(11)19-15(18)12(14)10-16-8-4-1-5-9-16/h2-3,6-7,17H,1,4-5,8-10H2	259.301				lincs	LSM-19494;	;formula	C15H17NO3
chebi:48957		chebi:21821	chebi:7373		N(2)-succinyl-L-glutamic acid		N2-Succinyl-L-glutamate	JCNBNOQGFSXOML-YFKPBYRVSA-N	N-(3-carboxypropanoyl)-L-glutamic acid	N-(3-carboxy-1-oxopropyl)-L-glutamic acid	InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1	247.20206	OC(=O)CC[C@H](NC(=O)CCC(O)=O)C(O)=O	(2S)-2-(3-Carboxypropanoylamino)pentanedioic acid	C9H13NO7		chebi:21650	chebi:27093		beilstein	1715224;	;cas	33981-72-5;	;kegg	C05931;	;formula	C9H13NO7
chebi:37515		chebi:20930	chebi:5174		D-fructofuranose 1-phosphate		InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1	Fructose 1-phosphate(furanose)	OC[C@H]1OC(O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O	D-fructofuranose 1-(dihydrogen phosphate)	260.13578	RHKKZBWRNHGJEZ-VRPWFDPXSA-N	C6H13O9P	1-O-phosphono-D-fructofuranose				kegg	C01094	C02976	C05000;	;hmdb	HMDB01076;	;formula	C6H13O9P;	;cas	15978-08-2;	;metacyc	D-fructofuranose-1-phosphate;	;knapsack	C00019676;	;reaxys	2508153
chebi:73667				Thr-Tyr		C13H18N2O5	L-Thr-L-Tyr	TY	InChI=1S/C13H18N2O5/c1-7(16)11(14)12(18)15-10(13(19)20)6-8-2-4-9(17)5-3-8/h2-5,7,10-11,16-17H,6,14H2,1H3,(H,15,18)(H,19,20)/t7-,10+,11+/m1/s1	282.29240	WCRFXRIWBFRZBR-GGVZMXCHSA-N	L-threonyl-L-tyrosine	T-Y	C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O		chebi:46761		hmdb	HMDB29073;	;formula	C13H18N2O5
chebi:47224				(4R)-N-(4-\{[2-(dimethylamino)ethyl]carbamoyl\}-1,3-thiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydro-1H-beta-carboline-6-carboxamide		C21H24N6O3S	(4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE	QWFFPYQWUWLDBV-NSHDSACASA-N	440.51990	[H]N(c1nc(c([H])s1)C(=O)N([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])C(=O)c1c([H])c([H])c2n([H])c3C(=O)N([H])C([H])([H])[C@@]([H])(c3c2c1[H])C([H])([H])[H]	(4R)-N-(4-{[2-(dimethylamino)ethyl]carbamoyl}-1,3-thiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydro-1H-beta-carboline-6-carboxamide	InChI=1S/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/t11-/m0/s1		chebi:48890	chebi:48889		pdbechem	B18;	;formula	C21H24N6O3S
chebi:82419				3-Chloro-2-methylpropene		C4H7Cl	OHXAOPZTJOUYKM-UHFFFAOYSA-N	InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3	CC(=C)CCl	90.55100				cas	563-47-3;	;kegg	C19363;	;formula	C4H7Cl
chebi:82968				gamma-glutamylthreonine		GWNXFCYUJXASDX-UHFFFAOYSA-N	248.23310	C9H16N2O6	gamma-glutamylthreonine	CC(O)C(NC(=O)CCC(N)C(O)=O)C(O)=O	InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)	gamma-Glu-Thr		chebi:46761		patent	US2009239808;	;hmdb	HMDB29159;	;formula	C9H16N2O6
chebi:58822				tuberculosinyl diphosphate(3-)		BPSHPRCHMGHBGC-AHKHSGQUSA-K	C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O	InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t16-,18+,20+/m0/s1	{[(2E)-5-[(1R,2S,8aR)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl phosphonato]oxy}phosphonate	C20H33O7P2	447.42100	(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl diphosphate	tuberculosinyl diphosphate				formula	C20H33O7P2
chebi:71881				phosphatidylethanolamine O-44:6 zwitterion		834.1993	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	PE(O-44:6)	PE O-44:6	phosphatidylethanolamine(O-44:6)	C49H88NO7P		chebi:68488		formula	C49H88NO7P
chebi:120074				3-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxanyl]benzamide		InChI=1S/C22H27FN2O5S/c1-15-5-8-19(9-6-15)31(28,29)24-12-11-18-7-10-20(21(14-26)30-18)25-22(27)16-3-2-4-17(23)13-16/h2-6,8-9,13,18,20-21,24,26H,7,10-12,14H2,1H3,(H,25,27)/t18-,20+,21-/m1/s1	NLJLXKOEVYKMMF-HLAWJBBLSA-N	450.526	CC1=CC=C(C=C1)S(=O)(=O)NCC[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	C22H27FN2O5S				lincs	LSM-31517;	;formula	C22H27FN2O5S
chebi:130135				1-[2-[4-[(8R,9S,10R)-10-(hydroxymethyl)-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]-1-cyclopentanol		446.585	XBLMBZLFERXHHT-GSDHBNRESA-N	C27H34N4O2	InChI=1S/C27H34N4O2/c32-19-25-26(23-7-5-21(6-8-23)9-12-27(33)10-1-2-11-27)24-18-30(13-3-4-14-31(24)25)17-22-15-28-20-29-16-22/h5-8,15-16,20,24-26,32-33H,1-4,10-11,13-14,17-19H2/t24-,25-,26-/m0/s1	C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)CC5=CN=CN=C5)O				lincs	LSM-41685;	;formula	C27H34N4O2
chebi:45508				4-[4-(4-fluorophenyl)-1-piperidin-4-yl-1H-imidazol-5-yl]pyrimidin-2-amine		4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE	C18H19FN6	4-[4-(4-fluorophenyl)-1-piperidin-4-yl-1H-imidazol-5-yl]pyrimidin-2-amine	338.38230				pdbechem	SB4;	;formula	C18H19FN6
chebi:80629				CAI-1		OWRHIIOUJRCXDH-LBPRGKRZSA-N	Cholerae autoinducer-1	CCCCCCCCCC(=O)[C@@H](O)CC	C13H26O2	InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h12,14H,3-11H2,1-2H3/t12-/m0/s1	214.34430		chebi:2571		kegg	C16640;	;formula	C13H26O2
chebi:65766				dicerandrol C		C38H38O16	C[C@@H]1CC(O)=C2C(=O)c3c(O[C@]2(COC(C)=O)[C@@H]1OC(C)=O)ccc(c3O)-c1ccc2O[C@]3(COC(C)=O)[C@H](OC(C)=O)[C@H](C)CC(O)=C3C(=O)c2c1O	(5R,5'R,6R,6'R,10aR,10a'R)-10a,10a'-bis[(acetyloxy)methyl]-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene-5,5'-diyl diacetate	InChI=1S/C38H38O16/c1-15-11-23(43)29-33(47)27-25(53-37(29,13-49-17(3)39)35(15)51-19(5)41)9-7-21(31(27)45)22-8-10-26-28(32(22)46)34(48)30-24(44)12-16(2)36(52-20(6)42)38(30,54-26)14-50-18(4)40/h7-10,15-16,35-36,43-46H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/m1/s1	750.69870	LYWOIRXBEDUAPM-ACMZUNAXSA-N		chebi:51149	chebi:47622		chemspider	10213918;	;reaxys	8965881;	;formula	C38H38O16;	;pmid	11520215
chebi:112339				1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methylideneamino]-4-triazolecarboxamide		C21H20N8O4	NKWPBRYGMGISJO-UHFFFAOYSA-N	CCOC1=CC=C(C=C1)C2=C(N=NN2C3=NON=C3N)C(=O)NN=CC4=CC=C(C=C4)OC	448.436	InChI=1S/C21H20N8O4/c1-3-32-16-10-6-14(7-11-16)18-17(24-28-29(18)20-19(22)26-33-27-20)21(30)25-23-12-13-4-8-15(31-2)9-5-13/h4-12H,3H2,1-2H3,(H2,22,26)(H,25,30)				lincs	LSM-23751;	;formula	C21H20N8O4
chebi:100310				2-[(1S,3R,4aR,9aS)-6-[[(4-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)F	HTNOASUNFPMBNX-MDRHQERFSA-N	443.469	InChI=1S/C23H26FN3O5/c1-27(2)21(29)11-16-10-18-17-9-15(7-8-19(17)32-22(18)20(12-28)31-16)26-23(30)25-14-5-3-13(24)4-6-14/h3-9,16,18,20,22,28H,10-12H2,1-2H3,(H2,25,26,30)/t16-,18-,20+,22+/m1/s1	C23H26FN3O5				lincs	LSM-11685;	;formula	C23H26FN3O5
chebi:93889				1-(3-methoxyphenyl)-3-(methyl-oxo-phenyl-$l^\{6\}-sulfanylidene)thiourea		InChI=1S/C15H16N2O2S2/c1-19-13-8-6-7-12(11-13)16-15(20)17-21(2,18)14-9-4-3-5-10-14/h3-11H,1-2H3,(H,16,20)	320.432	PPAVPESGPMLZGM-UHFFFAOYSA-N	C15H16N2O2S2	COC1=CC=CC(=C1)NC(=S)N=S(=O)(C)C2=CC=CC=C2		chebi:51683		lincs	LSM-4464;	;formula	C15H16N2O2S2
chebi:38995				2-anthroic acid		222.23870	InChI=1S/C15H10O2/c16-15(17)13-6-5-12-7-10-3-1-2-4-11(10)8-14(12)9-13/h1-9H,(H,16,17)	C15H10O2	2-anthroic acid	anthracene-2-carboxylic acid	2-anthracenecarboxylic acid	OC(=O)c1ccc2cc3ccccc3cc2c1	RZRJYURCNBXIST-UHFFFAOYSA-N		chebi:38993		beilstein	2330722;	;cas	613-08-1;	;gmelin	2474671;	;formula	C15H10O2
chebi:80680				(-)-Norephedrine		l-Phenylpropanolamine	InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m0/s1	C9H13NO	151.20560	C[C@H](N)[C@H](O)c1ccccc1	DLNKOYKMWOXYQA-CBAPKCEASA-N				cas	492-41-1;	;kegg	C16719;	;formula	C9H13NO
chebi:112684				2-(7-methyl-4-oxo-3-furo[3,4]pyrrolo[3,5-c][1,2,4]triazinyl)acetic acid methyl ester		InChI=1S/C12H11N3O4/c1-7-3-8-10(19-7)4-9-12(17)15(5-11(16)18-2)13-6-14(8)9/h3-4,6H,5H2,1-2H3	261.234	C12H11N3O4	GEQJPZNCKUASDY-UHFFFAOYSA-N	CC1=CC2=C(O1)C=C3N2C=NN(C3=O)CC(=O)OC		chebi:46874		lincs	LSM-24094;	;formula	C12H11N3O4
chebi:119187				LSM-30636		InChI=1S/C32H44N4O4/c1-20(2)23(5)33-32(39)34(6)17-28-21(3)16-36(22(4)18-37)31(38)30-29(25-13-9-8-12-24(25)19-40-28)26-14-10-11-15-27(26)35(30)7/h8-15,20-23,28,37H,16-19H2,1-7H3,(H,33,39)/t21-,22-,23-,28+/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@@H](C)C(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO	BIOSPGAGQAHCPR-KKQCDPINSA-N	C32H44N4O4	548.717		chebi:46867		lincs	LSM-30636;	;formula	C32H44N4O4
chebi:74522				(21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-CoA		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C57H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h8-9,11-12,14-15,17-18,43-44,46,50-52,56,68-69H,4-7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/b9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(21Z,24Z,27Z,30Z)-3-oxohexatriaconta-21,24,27,30-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	C57H96N7O18P3S	(21Z,24Z,27Z,30Z)-3-ketohexatriacontatetraenoyl-coenzyme A	JMBIRQSFRFXQDX-GEMDTXPYSA-N	1292.39500	3-oxo-C36:4(omega-6)-CoA	(21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-coenzyme A	(21Z,24Z,27Z,30Z)-3-ketohexatriacontatetraenoyl-CoA		chebi:15489	chebi:61910	chebi:51006		formula	C57H96N7O18P3S
chebi:76416				(2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA(4-)		C43H64N7O17P3S	XSIBQUOFLNIVEK-XPBIURITSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,7Z,10Z,13Z,16Z)-docosa-2,7,10,13,16-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-coenzyme A(4-)	InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4-7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36-,37-,38+,42-/m1/s1	1075.99100	(2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA		chebi:58856		formula	C43H64N7O17P3S
chebi:58315				L-tyrosine zwitterion		181.18850	[NH3+][C@@H](Cc1ccc(O)cc1)C([O-])=O	OUYCCCASQSFEME-QMMMGPOBSA-N	C9H11NO3	(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate	L-tyrosine	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1	(2S)-2-ammonio-3-(4-hydroxyphenyl)propanoate				formula	C9H11NO3
chebi:115719				4-[6-(4-methylphenyl)-1H-pyrimidin-2-ylidene]-1-cyclohexa-2,5-dienone		C17H14N2O	SOFXVOQOLGSZON-UHFFFAOYSA-N	InChI=1S/C17H14N2O/c1-12-2-4-13(5-3-12)16-10-11-18-17(19-16)14-6-8-15(20)9-7-14/h2-11,19H,1H3	CC1=CC=C(C=C1)C2=CC=NC(=C3C=CC(=O)C=C3)N2	262.306				lincs	LSM-27176;	;formula	C17H14N2O
chebi:122038				8-nitro-5-[3-(trifluoromethyl)-1-piperidinyl]isoquinoline		325.286	InChI=1S/C15H14F3N3O2/c16-15(17,18)10-2-1-7-20(9-10)13-3-4-14(21(22)23)12-8-19-6-5-11(12)13/h3-6,8,10H,1-2,7,9H2	C15H14F3N3O2	C1CC(CN(C1)C2=C3C=CN=CC3=C(C=C2)[N+](=O)[O-])C(F)(F)F	JZMDEWVSFFPXGE-UHFFFAOYSA-N				lincs	LSM-33481;	;formula	C15H14F3N3O2
chebi:117354				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		YUNRHRZDARIPJN-MGPHVCOZSA-N	C19H26N2O6	InChI=1S/C19H26N2O6/c1-21(2)18(24)8-12-7-14-13-6-11(20-17(23)10-25-3)4-5-15(13)27-19(14)16(9-22)26-12/h4-6,12,14,16,19,22H,7-10H2,1-3H3,(H,20,23)/t12-,14+,16-,19-/m1/s1	378.420	CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)COC				lincs	LSM-28803;	;formula	C19H26N2O6
chebi:87249				monoacylglycerol 14:0		monoacylglycerol (14:0)	[*]OCC(CO[*])O[*]	302.4495	C17H34O4	MG(14:0)		chebi:17408		pmid	25502724;	;formula	C17H34O4
chebi:107743				1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(2,5-dimethylphenyl)-1-(3-pyridinylmethyl)thiourea		443.609	CC1=CC(=C(C=C1)C)NC(=S)N(CCC2=NC3=C(N2)C=C(C(=C3)C)C)CC4=CN=CC=C4	InChI=1S/C26H29N5S/c1-17-7-8-18(2)22(12-17)30-26(32)31(16-21-6-5-10-27-15-21)11-9-25-28-23-13-19(3)20(4)14-24(23)29-25/h5-8,10,12-15H,9,11,16H2,1-4H3,(H,28,29)(H,30,32)	UXAPDUYGWUVEAS-UHFFFAOYSA-N	C26H29N5S				lincs	LSM-19120;	;formula	C26H29N5S
chebi:5757				homostachydrine		1,1-dimethylpiperidinium-2-carboxylate	C8H15NO2	157.21020	XULZWQRXYTVUTE-UHFFFAOYSA-N	InChI=1S/C8H15NO2/c1-9(2)6-4-3-5-7(9)8(10)11/h7H,3-6H2,1-2H3	pipecolic acid betaine	C[N+]1(C)CCCCC1C([O-])=O				kegg	C08283;	;formula	C8H15NO2;	;cas	1195-94-4;	;patent	US5972840;	;reaxys	4135110;	;knapsack	C00001367;	;pmid	22208890
chebi:99331				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(3-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]-4-methylbenzenesulfonamide		457.548	AGCDJJGGWAFKHW-UZKOGDIHSA-N	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCN3C=C(N=N3)C4=CN=CC=C4	InChI=1S/C22H27N5O4S/c1-16-4-7-19(8-5-16)32(29,30)25-20-9-6-18(31-22(20)15-28)10-12-27-14-21(24-26-27)17-3-2-11-23-13-17/h2-5,7-8,11,13-14,18,20,22,25,28H,6,9-10,12,15H2,1H3/t18-,20-,22+/m1/s1	C22H27N5O4S				lincs	LSM-10710;	;formula	C22H27N5O4S
chebi:109159				3-[(4-phenyl-1-piperazinyl)sulfonyl]benzoic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester		C24H25N3O6S	LGAQKLZPUUURLS-UHFFFAOYSA-N	483.539	InChI=1S/C24H25N3O6S/c28-23(25-17-21-9-5-15-32-21)18-33-24(29)19-6-4-10-22(16-19)34(30,31)27-13-11-26(12-14-27)20-7-2-1-3-8-20/h1-10,15-16H,11-14,17-18H2,(H,25,28)	C1CN(CCN1C2=CC=CC=C2)S(=O)(=O)C3=CC=CC(=C3)C(=O)OCC(=O)NCC4=CC=CO4				lincs	LSM-20556;	;formula	C24H25N3O6S
chebi:87445				alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		C74H124N4O56	1965.76960	alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	alpha-D-Gal-(1->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc	NFWNYEDXJALOTO-GXXMMPKESA-N	InChI=1S/C74H124N4O56/c1-16(89)75-31-44(102)55(28(13-87)115-64(31)113)126-65-32(76-17(2)90)45(103)56(29(14-88)124-65)127-72-54(112)61(132-74-63(49(107)38(96)23(8-82)123-74)134-67-34(78-19(4)92)58(40(98)25(10-84)117-67)129-71-53(111)60(42(100)27(12-86)121-71)131-69-51(109)47(105)36(94)21(6-80)119-69)43(101)30(125-72)15-114-73-62(48(106)37(95)22(7-81)122-73)133-66-33(77-18(3)91)57(39(97)24(9-83)116-66)128-70-52(110)59(41(99)26(11-85)120-70)130-68-50(108)46(104)35(93)20(5-79)118-68/h20-74,79-88,93-113H,5-15H2,1-4H3,(H,75,89)(H,76,90)(H,77,91)(H,78,92)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47+,48+,49+,50-,51-,52-,53-,54+,55-,56-,57-,58-,59+,60+,61+,62+,63+,64?,65+,66+,67+,68-,69-,70+,71+,72+,73+,74-/m1/s1	Gala1-3Galb1-3GlcNAcb1-2Mana1-6(Gala1-3Galb1-3GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAc	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O				pmid	25568069;	;formula	C74H124N4O56
chebi:101994				2-[(2S,4aR,12aR)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide		389.446	WVVDCAKHEAPTNY-LESCRADOSA-N	CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)C)C(=O)N2C	C20H27N3O5	InChI=1S/C20H27N3O5/c1-4-21-19(25)10-14-6-7-16-18(28-14)11-27-17-8-5-13(22-12(2)24)9-15(17)20(26)23(16)3/h5,8-9,14,16,18H,4,6-7,10-11H2,1-3H3,(H,21,25)(H,22,24)/t14-,16+,18-/m0/s1		chebi:22160		lincs	LSM-13355;	;formula	C20H27N3O5
chebi:73461				Cys-Pro		218.27300	CP	C8H14N2O3S	C-P	InChI=1S/C8H14N2O3S/c9-5(4-14)7(11)10-3-1-2-6(10)8(12)13/h5-6,14H,1-4,9H2,(H,12,13)/t5-,6-/m0/s1	L-Cys-L-Pro	ZSRSLWKGWFFVCM-WDSKDSINSA-N	L-cysteinyl-L-proline	N[C@@H](CS)C(=O)N1CCC[C@H]1C(O)=O		chebi:46761		hmdb	HMDB28783;	;reaxys	13311174;	;formula	C8H14N2O3S
chebi:213323				1,2,3,4-tetrahydroquinoline		C9H11N	1,2,3,4-Tetrahydrochinoline	133.19030	C1CNc2ccccc2C1	1,2,3,4-tetrahydroquinoline	LBUJPTNKIBCYBY-UHFFFAOYSA-N	Tetrahydroquinoline	InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2				cas	635-46-1;	;formula	C9H11N;	;gmelin	27202;	;beilstein	116149;	;reaxys	116149;	;pmid	23528853
chebi:121061				4,8-dimethyl-3-(phenylmethyl)-7-(2H-tetrazol-5-ylmethoxy)-1-benzopyran-2-one		C20H18N4O3	STBUDKIRLAIWSI-UHFFFAOYSA-N	CC1=C(C(=O)OC2=C1C=CC(=C2C)OCC3=NNN=N3)CC4=CC=CC=C4	362.383	InChI=1S/C20H18N4O3/c1-12-15-8-9-17(26-11-18-21-23-24-22-18)13(2)19(15)27-20(25)16(12)10-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H,21,22,23,24)				lincs	LSM-32504;	;formula	C20H18N4O3
chebi:21498				N-acetyl-7-O-acetylneuraminic acid		InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8?,9+,10?,11+,13-/m0/s1	5-acetamido-7-O-acetyl-3,5-dideoxy-beta-D-galacto-non-2-ulopyranosonic acid	CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1C(OC(C)=O)C(O)CO)C(O)=O	DUOKWMWKFGDUDQ-ZXQYLZRESA-N	351.30658	C13H21NO10		chebi:21569		kegg	C04016;	;formula	C13H21NO10
chebi:9290				strigol		Strigol	C19H22O6	(3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylene)-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan-2-one	[H][C@]12CC3=C([C@@]1([H])OC(=O)\\C2=C\\O[C@@H]1OC(=O)C(C)=C1)C(C)(C)CC[C@@H]3O	InChI=1S/C19H22O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,13-14,16,20H,4-5,7H2,1-3H3/b12-8+/t10-,13+,14-,16+/m1/s1	(+)-strigol	VOFXXOPWCBSPAA-KCNJUGRMSA-N	346.37440		chebi:68487	chebi:35681		kegg	C09190;	;formula	C19H22O6;	;cas	11017-56-4;	;patent	US2008318773;	;pmid	17780042	10563974	15665473	19507857	15944706	15032868	12590450	19402875	12591265;	;knapsack	C00003486;	;reaxys	1299462
chebi:17052		chebi:11886	chebi:9134	chebi:15084	chebi:20195		3-phosphoshikimic acid		Shikimate 5-phosphate	O[C@@H]1CC(=C[C@@H](OP(O)(O)=O)[C@H]1O)C(O)=O	InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1	Shikimate 3-phosphate	rel-(3R,4S,5R)-4,5-dihydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid	C7H11O8P	254.13120	QYOJSKGCWNAKGW-PBXRRBTRSA-N				drugbank	DB04328;	;pdbechem	S3P;	;kegg	C03175;	;knapsack	C00000002;	;formula	C7H11O8P
chebi:81869				Aminomalonyl-[acp]		N[C@@H](C(O)=O)C(=O)S[*]	C3H4NO3S	134.13400	Aminomalonyl-ACP	(2S)-Aminomalonyl-[acp]				kegg	C18618;	;formula	C3H4NO3S
chebi:130391				N-[(3R,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		C36H55N3O6S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4	InChI=1S/C36H55N3O6S/c1-26-14-17-32(18-15-26)46(42,43)37-31-16-19-34-33(21-31)36(41)39(28(3)25-40)22-27(2)35(44-20-10-9-11-29(4)45-34)24-38(5)23-30-12-7-6-8-13-30/h14-19,21,27-30,35,37,40H,6-13,20,22-25H2,1-5H3/t27-,28-,29+,35-/m0/s1	657.906	YKADZYQVAJPHMU-HTWTXTHPSA-N		chebi:24995		lincs	LSM-41940;	;formula	C36H55N3O6S
chebi:51785				ATTO 425-4		ethyl 9-(4-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-4-oxobutyl)-6,8,8-trimethyl-2-oxo-6,7,8,9-tetrahydro-2H-pyrano[3,2-g]quinoline-3-carboxylate	InChI=1S/C28H33N3O7/c1-5-37-26(35)20-14-18-13-19-17(2)16-28(3,4)31(21(19)15-22(18)38-27(20)36)11-6-7-23(32)29-10-12-30-24(33)8-9-25(30)34/h8-9,13-15,17H,5-7,10-12,16H2,1-4H3,(H,29,32)	523.57764	ATTO 425 maleimide	CCOC(=O)c1cc2cc3C(C)CC(C)(C)N(CCCC(=O)NCCN4C(=O)C=CC4=O)c3cc2oc1=O	CUWXBTJMNRLPKT-UHFFFAOYSA-N	C28H33N3O7		chebi:35356	chebi:23990		formula	C28H33N3O7
chebi:80442				13(S)-HOT		13(S)-HOTrE	294.42900	CC\\C=C/C[C@H](O)\\C=C\\C=C/CCCCCCCC(O)=O	(9Z,11E,15Z)-(13S)-Hydroxyoctadeca-9,11,15-trienoate	(9Z,11E,13S,15Z)-13-Hydroxyoctadeca-9,11,15-trienoic acid	InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1	C18H30O3	(9Z,11E,15Z)-(13S)-13-Hydroxyoctadeca-9,11,15-trienoic acid	KLLGGGQNRTVBSU-FQSPHKRJSA-N				pdbechem	T24;	;kegg	C16316;	;formula	C18H30O3
chebi:108722				N-[(2R,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		529.650	InChI=1S/C27H35N3O6S/c1-18-15-30(19(2)17-31)26(32)14-21-13-22(28-27(33)20-9-10-20)11-12-24(21)36-25(18)16-29(3)37(34,35)23-7-5-4-6-8-23/h4-8,11-13,18-20,25,31H,9-10,14-17H2,1-3H3,(H,28,33)/t18-,19+,25+/m1/s1	MWSPHKIBVREWDU-WYEJZRMESA-N	C27H35N3O6S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO		chebi:35358		lincs	LSM-20121;	;formula	C27H35N3O6S
chebi:4771				Elemicin		COc1cc(CC=C)cc(OC)c1OC	BPLQKQKXWHCZSS-UHFFFAOYSA-N	208.254	InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3	C12H16O3	Elemicin				cas	487-11-6;	;kegg	C10451;	;knapsack	C00002739;	;formula	C12H16O3
chebi:66730				Performone B		InChI=1S/C16H18O5/c1-8(2)5-10(17)15-13(20-4)7-12(19)14-11(18)6-9(3)21-16(14)15/h6-7,10,17,19H,1,5H2,2-4H3	C16H18O5	5-hydroxy-7-methoxy-2-methyl-8-(1-hydroxy-3-methyl-3-butenyl)chromone	290.31110	NECCMSLPKRWTRS-UHFFFAOYSA-N	COc1cc(O)c2c(oc(C)cc2=O)c1C(O)CC(C)=C				pmid	16394547;	;formula	C16H18O5
chebi:51841				alpha-chloroketone		alpha-chloroketones		chebi:51839	chebi:51840		formula	
chebi:87200				dicarboximide antifungal agent		dicarboximide antifungal agents		chebi:35356		
chebi:94323				4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3,5-triazin-2-one		InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6?/m1/s1	244.205	NMUSYJAQQFHJEW-JDJSBBGDSA-N	C8H12N4O5	C1=NC(=NC(=O)N1C2[C@@H]([C@@H]([C@H](O2)CO)O)O)N				lincs	LSM-4967;	;formula	C8H12N4O5
chebi:132961				methylsuccinate		methylsuccinic acid anion	methylsuccinic acid anions	methylsuccinates	methylsuccinate anion	2-methylbutanedioic acid anion	2-methylbutanedioic acid anions		chebi:35693		formula	
chebi:102546				2-[(2S,4aS,12aS)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		C30H34N4O6S	InChI=1S/C30H34N4O6S/c1-20-3-7-24(8-4-20)41(37,38)33-22-5-10-27-25(17-22)30(36)34(2)26-9-6-23(40-28(26)19-39-27)18-29(35)32-16-13-21-11-14-31-15-12-21/h3-5,7-8,10-12,14-15,17,23,26,28,33H,6,9,13,16,18-19H2,1-2H3,(H,32,35)/t23-,26-,28+/m0/s1	KPGMTKVYFCJESC-PAUTXSKSSA-N	578.681	CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@H](O4)CC(=O)NCCC5=CC=NC=C5)N(C3=O)C		chebi:35358		lincs	LSM-13893;	;formula	C30H34N4O6S
chebi:72408				lysophosphatidylserine 18:0(1-)		LPS 18:0	lysophosphatidylserine(18:0)	C24H47NO9P	524.6076	LPS(18:0)	Lyso-PS(18:0)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68497		formula	C24H47NO9P
chebi:96872				2-fluoro-N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C22H32FN5O5S/c1-16-11-28(17(2)14-29)22(30)9-6-10-27-12-18(24-25-27)15-33-20(16)13-26(3)34(31,32)21-8-5-4-7-19(21)23/h4-5,7-8,12,16-17,20,29H,6,9-11,13-15H2,1-3H3/t16-,17+,20+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3F)N=N2)[C@H](C)CO	C22H32FN5O5S	497.585	JYOVEVCXPRGJRX-SQGPQFPESA-N		chebi:24995		lincs	LSM-8251;	;formula	C22H32FN5O5S
chebi:53456				alpha-L-Fuc-(1->3)-[beta-D-Xyl-(1->2)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-D-GlcNAc		alpha-L-fucosyl-(1->3)-[beta-D-xylosyl-(1->2)-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-N-acetyl-D-glucose	alpha-L-Fucp-(1->3)-[beta-D-Xylp-(1->2)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc	alpha-L-fucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose	C33H56N2O24	00XF(3)	YZUGNJJKBIRSES-AJJUYHLLSA-N	864.79670	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C33H56N2O24/c1-8-17(42)21(46)24(49)32(52-8)58-27-16(35-10(3)40)29(50)53-14(6-38)26(27)57-30-15(34-9(2)39)20(45)25(13(5-37)55-30)56-33-28(22(47)19(44)12(4-36)54-33)59-31-23(48)18(43)11(41)7-51-31/h8,11-33,36-38,41-50H,4-7H2,1-3H3,(H,34,39)(H,35,40)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22-,23+,24-,25+,26+,27+,28-,29?,30-,31-,32-,33-/m0/s1				pmid	9621106;	;formula	C33H56N2O24
chebi:31848				Migrenin (TN)		C8H10N4O2.C11H12N2O.C6H8O7	4-dioxido-butane-1,4-dione	Migrenin (TN)	3,7-dihydropurine-2,6-dione 2-(carboxylatomethyl)-2-hydroxy-1,	1,5-dimethyl-2-phenyl-1,2-dihydropyrazol-3-one 1,3,7-trimethyl-				cas	8066-49-7;	;kegg	D01706;	;formula	C8H10N4O2.C11H12N2O.C6H8O7
chebi:120655				1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-1-butanone		339.429	C21H25NO3	UWOLSHMJMVLTMZ-UHFFFAOYSA-N	CCC(C1=CC=CC=C1)C(=O)N2CCC3=CC(=C(C=C3C2)OC)OC	InChI=1S/C21H25NO3/c1-4-18(15-8-6-5-7-9-15)21(23)22-11-10-16-12-19(24-2)20(25-3)13-17(16)14-22/h5-9,12-13,18H,4,10-11,14H2,1-3H3				lincs	LSM-32097;	;formula	C21H25NO3
chebi:96865				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-(4-methyl-1-piperazinyl)benzamide		C28H43N7O4	541.687	InChI=1S/C28H43N7O4/c1-21-16-35(22(2)19-36)27(37)6-5-11-34-17-24(29-30-34)20-39-26(21)18-32(4)28(38)23-7-9-25(10-8-23)33-14-12-31(3)13-15-33/h7-10,17,21-22,26,36H,5-6,11-16,18-20H2,1-4H3/t21-,22-,26+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3=CC=C(C=C3)N4CCN(CC4)C)N=N2)[C@H](C)CO	OIASBGFOQSUHIL-DRLORSAXSA-N		chebi:24995		lincs	LSM-8244;	;formula	C28H43N7O4
chebi:28145		chebi:4499	chebi:23680		dibenzofuran		dibenzo[b,d]furan	168.19132	c1ccc2c(c1)oc1ccccc21	dibenzofuran	Dibenzofuran	C12H8O	DBF	TXCDCPKCNAJMEE-UHFFFAOYSA-N	Diphenylene oxide	InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H				wikipedia	Dibenzofuran;	;beilstein	121100;	;kegg	C07729;	;gmelin	67825;	;formula	C12H8O;	;um-bbd_compid	c0039;	;cas	132-64-9;	;reaxys	121100;	;pmid	20686914	21554085	12009135
chebi:43106				tert-butyl [2-(1,3-thiazol-2-ylcarbamoyl)pyridin-3-yl]carbamate		tert-butyl [2-(1,3-thiazol-2-ylcarbamoyl)pyridin-3-yl]carbamate	TERT-BUTYL {2-[(1,3-THIAZOL-2-YLAMINO)CARBONYL]PYRIDIN-3-YL}CARBAMATE	320.36800	C14H16N4O3S		chebi:23003	chebi:25529		pdbechem	HM4;	;formula	C14H16N4O3S
chebi:103565				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		596.759	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24+,25+,30-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	C33H48N4O6	JZEVKSWSVNZKOH-UBRKHCEVSA-N		chebi:24995		lincs	LSM-14909;	;formula	C33H48N4O6
chebi:123690				2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxy-1-oxoethyl)amino]-2-oxanyl]-N-[(2-methoxyphenyl)methyl]acetamide		PZSXLCWRMIJETI-ZMSDIMECSA-N	380.436	COCC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CC(=O)NCC2=CC=CC=C2OC	InChI=1S/C19H28N2O6/c1-25-12-19(24)21-15-8-7-14(27-17(15)11-22)9-18(23)20-10-13-5-3-4-6-16(13)26-2/h3-6,14-15,17,22H,7-12H2,1-2H3,(H,20,23)(H,21,24)/t14-,15+,17+/m0/s1	C19H28N2O6				lincs	LSM-35132;	;formula	C19H28N2O6
chebi:109825				[4-(butan-2-ylamino)-6-chloro-1,3,5-triazin-2-yl]-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]cyanamide		421.863	OMGBOSSCVRHNAO-UHFFFAOYSA-N	InChI=1S/C16H16ClN7O3S/c1-3-10(2)19-15-20-14(17)21-16(22-15)23(8-18)9-24-13(25)11-6-4-5-7-12(11)28(24,26)27/h4-7,10H,3,9H2,1-2H3,(H,19,20,21,22)	C16H16ClN7O3S	CCC(C)NC1=NC(=NC(=N1)Cl)N(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C#N				lincs	LSM-21253;	;formula	C16H16ClN7O3S
chebi:129111				(1S)-1'-[1,3-benzodioxol-5-yl(oxo)methyl]-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C33H33FN4O6	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)C(=O)C5=CC6=C(C=C5)OCO6)C(=O)NC7=CC=C(C=C7)F)CO	InChI=1S/C33H33FN4O6/c1-36-25-16-23(42-2)8-9-24(25)29-30(36)26(17-39)38(32(41)35-22-6-4-21(34)5-7-22)18-33(29)11-13-37(14-12-33)31(40)20-3-10-27-28(15-20)44-19-43-27/h3-10,15-16,26,39H,11-14,17-19H2,1-2H3,(H,35,41)/t26-/m1/s1	PDBYEHSJKGAMJS-AREMUKBSSA-N	600.638				lincs	LSM-40662;	;formula	C33H33FN4O6
chebi:97802				N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide		536.620	InChI=1S/C29H36N4O6/c1-33-24-4-3-22(17-27(34)31-13-8-19-6-11-30-12-7-19)39-26(24)18-38-25-5-2-21(16-23(25)29(33)36)32-28(35)20-9-14-37-15-10-20/h2,5-7,11-12,16,20,22,24,26H,3-4,8-10,13-15,17-18H2,1H3,(H,31,34)(H,32,35)/t22-,24-,26-/m0/s1	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NCCC5=CC=NC=C5	C29H36N4O6	XUZKWORPTAYLRR-GVUKDKGQSA-N				lincs	LSM-9181;	;formula	C29H36N4O6
chebi:28139		chebi:3118	chebi:22891		bis(4-chlorophenyl)acetic acid		2,2-Bis(4-chlorophenyl)acetic acid	Dichlorodiphenylacetic acid	DDA	OC(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	Bis(p-chlorophenyl)acetic acid	2,2-Bis(p-chlorophenyl)acetic acid	YIOCIFXUGBYCJR-UHFFFAOYSA-N	Di(p-chlorophenyl)acetic acid	p,p'-DDA	281.13400	InChI=1S/C14H10Cl2O2/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H,17,18)	C14H10Cl2O2	bis(4-chlorophenyl)acetic acid	p,p'-Dichlorodiphenylacetic acid	Bis(p-chlorphenyl)essigsaeure		chebi:25384		cas	83-05-6;	;kegg	C06640;	;pmid	17668921	17912692	17051774	15563196	12630463	18754456	7763292	9175721;	;formula	C14H10Cl2O2;	;reaxys	1913593
chebi:52346				tetracosane-1,3-diol		370.65260	CCCCCCCCCCCCCCCCCCCCCC(O)CCO	InChI=1S/C24H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)22-23-25/h24-26H,2-23H2,1H3	tetracosane-1,3-diol	C24H50O2	RWVSXDXGEPXFDB-UHFFFAOYSA-N				beilstein	7634835;	;formula	C24H50O2
chebi:80738				Cascaroside C		InChI=1S/C27H32O13/c1-9-5-11-16(26-24(36)22(34)19(31)14(7-28)38-26)10-3-2-4-13(18(10)21(33)17(11)12(30)6-9)39-27-25(37)23(35)20(32)15(8-29)40-27/h2-6,14-16,19-20,22-32,34-37H,7-8H2,1H3/t14-,15-,16+,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1	C27H32O13	564.53520	GQPFUOPPYJYZHE-ZHVWOXMGSA-N	Cc1cc(O)c2C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3[C@H](C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1				cas	53823-09-9;	;kegg	C16801;	;formula	C27H32O13
chebi:97289				N-[(2R,4aS,12aR)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]methanesulfonamide		C21H29N3O7S	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)N4CCOCC4	VPEDYPFQYJVQKE-AYBZRNKSSA-N	InChI=1S/C21H29N3O7S/c1-23-17-5-4-15(12-20(25)24-7-9-29-10-8-24)31-19(17)13-30-18-6-3-14(22-32(2,27)28)11-16(18)21(23)26/h3,6,11,15,17,19,22H,4-5,7-10,12-13H2,1-2H3/t15-,17+,19+/m1/s1	467.538		chebi:35358		lincs	LSM-8668;	;formula	C21H29N3O7S
chebi:28650		chebi:8975	chebi:22027		S-[(E)-Prop-1-enyl]-L-cysteine S-oxide		S-[(E)-Prop-1-enyl]-L-cysteine S-oxide	C6H11NO3S	177.223	C\\C=C\\S(=O)C[C@H](N)C(O)=O	InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/m0/s1	S-[(E)-prop-1-enyl]-L-cysteine S-oxide	OKYHUOHBRKWCQJ-FTJYXMLISA-N		chebi:28133		cas	23315-20-0;	;kegg	C08295;	;knapsack	C00001389;	;formula	C6H11NO3S
chebi:29469				2,6-Dimethyl-5-methylene-3-oxo-heptanoyl-CoA		2,6-Dimethyl-5-methylene-3-oxo-heptanoyl-CoA	C31H50N7O18P3S	ZDNHBFFDLIHLER-RUGIFTTKSA-N	InChI=1S/C31H50N7O18P3S/c1-16(2)17(3)11-19(39)18(4)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(5,6)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-16,18,20,23-25,29,41-42H,3,7-13H2,1-2,4-6H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t18?,20-,23-,24-,25?,29-/m1/s1	CC(C)C(=C)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	933.753				kegg	C11948;	;formula	C31H50N7O18P3S
chebi:29348		chebi:38838	chebi:13247	chebi:22330	chebi:35749	chebi:22310	chebi:2572		fatty amide		Aliphatic amide	fatty amide	CHNOR2	fatty amides		chebi:29347		kegg	C02244;	;lipid_maps_class	LMFA08;	;formula	CHNOR2
chebi:75528				3-lauroyl-sn-glycerol		274.39630	C15H30O4	CCCCCCCCCCCC(=O)OC[C@H](O)CO	3-dodecanoyl-sn-glycerol	ARIWANIATODDMH-CQSZACIVSA-N	InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3/t14-/m1/s1		chebi:64760	chebi:87659	chebi:75539		formula	C15H30O4
chebi:3388				carbamazepine-10,11-epoxide		Carbamazepine 10,11-oxide	InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)	NC(=O)N1c2ccccc2C2OC2c2ccccc12	Carbamazepine epoxide	252.26800	1a,10b-dihydro-6H-dibenzo[b,f]oxireno[d]azepine-6-carboxamide	10,11-Epoxycarbamazepine	ZRWWEEVEIOGMMT-UHFFFAOYSA-N	C15H12N2O2		chebi:32955		beilstein	1219988;	;kegg	C07496;	;hmdb	HMDB60658;	;formula	C15H12N2O2;	;cas	36507-30-9;	;pmid	24632353	22443929	7233491	22322005;	;reaxys	1219988
chebi:64083				RS 39604		C26H36ClN3O6S	BKVIWGRFRKLFIO-UHFFFAOYSA-N	InChI=1S/C26H36ClN3O6S/c1-34-20-12-19(13-21(14-20)35-2)17-36-26-16-24(28)23(27)15-22(26)25(31)5-4-18-6-9-30(10-7-18)11-8-29-37(3,32)33/h12-16,18,29H,4-11,17,28H2,1-3H3	554.09900	RS67506	RS-67506	COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1		chebi:35618	chebi:35358	chebi:76224		lincs	LSM-2461;	;reaxys	8524141;	;formula	C26H36ClN3O6S;	;pmid	21689105	9689461	8903510	7582507	9243330	15272208	12095647	11739263
chebi:83520				propachlor OXA		HYHJOUPYTUBFIX-UHFFFAOYSA-N	C11H13NO3	N-isopropyl-N-phenyloxamic acid	207.22580	InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)	CC(C)N(C(=O)C(O)=O)c1ccccc1	oxo[phenyl(propan-2-yl)amino]acetic acid		chebi:13248	chebi:25384		cas	70628-36-3;	;reaxys	8762695;	;formula	C11H13NO3;	;pmid	438465
chebi:30829				petroselaidic acid		CNVZJPUDSLNTQU-OUKQBFOZSA-N	282.462	Octadec-6t-ensaeure	trans-Delta(6)-octadecenoic acid	6E-octadecenoic acid	trans-6-octadecenoic acid	octadec-6t-enoic acid	(6E)-octadec-6-enoic acid	C18H34O2	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12+	C(=O)(CCCC/C=C/CCCCCCCCCCC)O	trans-octadec-6-enoic acid		chebi:36022		beilstein	1726528;	;reaxys	1726528;	;formula	C18H34O2;	;lipid_maps_instance	LMFA01030067
chebi:24690				hydroxycinnamoyl-CoAs		hydroxycinnamoyl-CoAs		chebi:23253		kegg	C06362
chebi:61022				naproxol		C14H16O2	LTRANDSQVZFZDG-SNVBAGLBSA-N	(S)-(-)-2-(6-methoxy-2-naphthyl)-1-propanol	(-)-(S)-6-methoxy-beta-methyl-2-naphthaleneethanol	(-)-2-(6-methoxy-2-naphthyl)-1-propanol	216.27560	InChI=1S/C14H16O2/c1-10(9-15)11-3-4-13-8-14(16-2)6-5-12(13)7-11/h3-8,10,15H,9H2,1-2H3/t10-/m1/s1	naproxol	(2S)-2-(6-methoxy-2-naphthyl)propan-1-ol	(-)-6-methoxy-beta-methyl-2-naphthaleneethanol	COc1ccc2cc(ccc2c1)[C@H](C)CO		chebi:35618		cas	26159-36-4;	;lincs	LSM-2742;	;kegg	D05121;	;reaxys	7702132;	;formula	C14H16O2
chebi:94352				LSM-5011		C21H26N2O7	418.441	BAARDDGSQHXDDB-UHFFFAOYSA-N	CC1=NC(=C(C(C1C(=O)OCCOC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC(C)C)C	InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,17,19H,9-10H2,1-5H3				lincs	LSM-5011;	;formula	C21H26N2O7
chebi:115249				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CC=NC=C3)C)OC)C	C27H38N4O4	JAZMVIWKDLKWHZ-OHUGHZGNSA-N	482.616	InChI=1S/C27H38N4O4/c1-6-7-26(32)29-22-8-9-23-24(14-22)35-18-20(3)31(16-21-10-12-28-13-11-21)15-19(2)25(34-5)17-30(4)27(23)33/h8-14,19-20,25H,6-7,15-18H2,1-5H3,(H,29,32)/t19-,20+,25-/m1/s1		chebi:24995		lincs	LSM-26706;	;formula	C27H38N4O4
chebi:60368				(KDO)4-lipid IVA(8-)		2278.35010	InChI=1S/C100H178N2O51P2/c1-5-9-13-17-21-25-29-33-37-41-59(107)45-73(116)101-77-89(143-75(118)47-61(109)43-39-35-31-27-23-19-15-11-7-3)83(124)71(141-92(77)153-155(136,137)138)57-139-91-78(102-74(117)46-60(108)42-38-34-30-26-22-18-14-10-6-2)90(144-76(119)48-62(110)44-40-36-32-28-24-20-16-12-8-4)88(152-154(133,134)135)72(142-91)58-140-97(93(125)126)50-68(80(121)85(148-97)65(113)54-104)146-99(95(129)130)52-70(82(123)87(150-99)67(115)56-106)147-100(96(131)132)51-69(81(122)86(151-100)66(114)55-105)145-98(94(127)128)49-63(111)79(120)84(149-98)64(112)53-103/h59-72,77-92,103-115,120-124H,5-58H2,1-4H3,(H,101,116)(H,102,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-8/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,97-,98-,99-,100-/m1/s1	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O[C@@]6(C[C@@H](O)[C@@H](O)[C@H](O6)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O	C100H170N2O51P2	TYLUQSNCPDWDDX-CHQVSXKGSA-F				formula	C100H170N2O51P2
chebi:124885				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		VPBPSAFWKPFOOJ-JOUUIMRQSA-N	C34H41N3O4	InChI=1S/C34H41N3O4/c1-23-19-37(24(2)22-38)33(39)18-29-17-30(35-34(40)28-13-14-28)15-16-31(29)41-32(23)21-36(3)20-25-9-11-27(12-10-25)26-7-5-4-6-8-26/h4-12,15-17,23-24,28,32,38H,13-14,18-22H2,1-3H3,(H,35,40)/t23-,24+,32+/m0/s1	555.708	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO				lincs	LSM-36327;	;formula	C34H41N3O4
chebi:62271				glycodecaosylceramide		glycodecaosylceramides		chebi:36520		formula	
chebi:114639				2-cyano-3-(4-methoxyphenyl)-2-propenoic acid (2-oxo-3-oxolanyl) ester		COC1=CC=C(C=C1)C=C(C#N)C(=O)OC2CCOC2=O	287.268	BEFGYGOCZDNARV-UHFFFAOYSA-N	C15H13NO5	InChI=1S/C15H13NO5/c1-19-12-4-2-10(3-5-12)8-11(9-16)14(17)21-13-6-7-20-15(13)18/h2-5,8,13H,6-7H2,1H3		chebi:36087		lincs	LSM-26101;	;formula	C15H13NO5
chebi:28426		chebi:3974	chebi:23429		cyanidin 3-O-beta-D-glucoside		449.38484	C21H21O11	Cyanidin 3-O-glucoside	InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1	2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl beta-D-glucopyranoside	OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	Cyanidin 3-O-beta-D-glucoside	RKWHWFONKJEUEF-GQUPQBGVSA-O		chebi:22798		kegg	C08604;	;hmdb	HMDB30684;	;formula	C21H21O11;	;lipid_maps_instance	LMPK12010110;	;cas	7084-24-4;	;reaxys	1695615;	;knapsack	C00002374
chebi:106453				4-fluoro-N-[(4S,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C27H34FN3O6	UCVRUKRGUKDLJG-YTZAWJCFSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	InChI=1S/C27H34FN3O6/c1-17-13-31(25(32)16-35-4)18(2)15-37-23-11-10-21(29-26(33)19-6-8-20(28)9-7-19)12-22(23)27(34)30(3)14-24(17)36-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,29,33)/t17-,18+,24+/m1/s1	515.575		chebi:24995		lincs	LSM-17812;	;formula	C27H34FN3O6
chebi:21862				N6-(L-isoaspartyl)-L-lysine		isoaspartyl N6-lysine	beta-(N6-lysyl)aspartyl acid	N6-(L-isoaspartyl)-L-lysine	(S,S)-2-amino-6-[(3-amino-3-carboxypropanoyl)amino]hexanoic acid		chebi:24880		
chebi:129342				(2R)-2-[(4S,5S)-8-(1-cyclohexenyl)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		422.583	GXGOFMFIUNYHNH-CSODHUTKSA-N	InChI=1S/C22H34N2O4S/c1-16-13-24(17(2)15-25)29(26,27)22-11-10-19(18-8-6-5-7-9-18)12-20(22)28-21(16)14-23(3)4/h8,10-12,16-17,21,25H,5-7,9,13-15H2,1-4H3/t16-,17+,21+/m0/s1	C22H34N2O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C)[C@H](C)CO		chebi:35618		lincs	LSM-40893;	;formula	C22H34N2O4S
chebi:60967				Ac-Cha-Arg-Disc-Met-NH2		(1S)-2-(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)-N-[(2S)-1-amino-4-(methylsulfanyl)-1-oxobutan-2-yl]isoindoline-1-carboxamide	Ac-(Cha)R(Disc)M-NH2	AcChaArgDiscMetNH2	C31H48N8O5S	644.82800	UCSIGHLEKGDKEA-CQJMVLFOSA-N	InChI=1S/C31H48N8O5S/c1-19(40)36-25(17-20-9-4-3-5-10-20)28(42)38-24(13-8-15-35-31(33)34)30(44)39-18-21-11-6-7-12-22(21)26(39)29(43)37-23(27(32)41)14-16-45-2/h6-7,11-12,20,23-26H,3-5,8-10,13-18H2,1-2H3,(H2,32,41)(H,36,40)(H,37,43)(H,38,42)(H4,33,34,35)/t23-,24-,25-,26-/m0/s1	CSCC[C@H](NC(=O)[C@H]1N(Cc2ccccc12)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O		chebi:48030		pmid	17081730;	;formula	C31H48N8O5S
chebi:108369				N-[[5-(4-morpholinyl)-2-furanyl]methylideneamino]-3-(trifluoromethyl)benzamide		MXDHUQOHVGOBBW-UHFFFAOYSA-N	C1COCCN1C2=CC=C(O2)C=NNC(=O)C3=CC(=CC=C3)C(F)(F)F	367.323	C17H16F3N3O3	InChI=1S/C17H16F3N3O3/c18-17(19,20)13-3-1-2-12(10-13)16(24)22-21-11-14-4-5-15(26-14)23-6-8-25-9-7-23/h1-5,10-11H,6-9H2,(H,22,24)				lincs	LSM-19745;	;formula	C17H16F3N3O3
chebi:38377				cis-9-dodecenoic acid		12:1, n-3 cis	C12H22O2	9Z-Dodecensaeure	InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-4H,2,5-11H2,1H3,(H,13,14)/b4-3-	198.30188	(9Z)-dodec-9-enoic acid	cis-dodec-9-enoic acid	9Z-dodecenoic acid	FKLSONDBCYHMOQ-ARJAWSKDSA-N	CC\\C=C/CCCCCCCC(O)=O	(Z)-9-dodecenoic acid	lauroleic acid	Dodec-9c-ensaeure	(Z)-dodec-9-enoic acid	C12:1, n-3 cis	dodec-9c-enoic acid		chebi:38375		reaxys	1933804;	;formula	C12H22O2;	;lipid_maps_instance	LMFA01030229
chebi:15900		chebi:10707	chebi:12860	chebi:27044		trans-2,3-epoxysuccinic acid		OC(=O)[C@@H]1O[C@H]1C(O)=O	InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/t1-,2-/m1/s1	trans-2,3-epoxysuccinate	C4H4O5	rel-(2R,3R)-oxirane-2,3-dicarboxylic acid	132.07160	DCEMCPAKSGRHCN-JCYAYHJZSA-N	trans-2,3-Epoxysuccinate		chebi:32955	chebi:66873		kegg	C03548;	;formula	C4H4O5
chebi:59673				colistin B		4,10-anhydro[N-(6-methylheptanoyl)-L-2,4-diaminobutanoyl-L-threonyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-D-leucyl-L-leucyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-threonine]	KNIWPHSUTGNZST-SSWRVQTPSA-N	1155.43390	C52H98N16O13	CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O	InChI=1S/C52H98N16O13/c1-27(2)11-9-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-28(3)4)66-50(79)39(26-29(5)6)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/t30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1	polymyxin E2		chebi:25903	chebi:59062		cas	7239-48-7;	;beilstein	8185577;	;pmid	16931410	18625681;	;formula	C52H98N16O13
chebi:126038				4-[(3aS,4R,9bR)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		InChI=1S/C27H33N3O3/c1-28(2)26(32)19-9-7-17(8-10-19)20-11-12-23-22(15-20)25-21(24(16-31)29(23)3)13-14-30(25)27(33)18-5-4-6-18/h7-12,15,18,21,24-25,31H,4-6,13-14,16H2,1-3H3/t21-,24+,25-/m1/s1	C27H33N3O3	CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CC=C(C=C4)C(=O)N(C)C)C(=O)C5CCC5)CO	447.570	UVWXPOHQQITWBC-IEZKXTBUSA-N				lincs	LSM-37605;	;formula	C27H33N3O3
chebi:73629				Phe-Asp-Cys		UEXCHCYDPAIVDE-SRVKXCTJSA-N	C16H21N3O6S	383.41900	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(O)=O	FDC	F-D-C	L-phenylalanyl-L-alpha-aspartyl-L-cysteine	L-Phe-L-Asp-L-Cys	InChI=1S/C16H21N3O6S/c17-10(6-9-4-2-1-3-5-9)14(22)18-11(7-13(20)21)15(23)19-12(8-26)16(24)25/h1-5,10-12,26H,6-8,17H2,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/t10-,11-,12-/m0/s1		chebi:47923		formula	C16H21N3O6S
chebi:3190				Bruceine B		YDWODLQEUPYKGJ-LZFWDZGBSA-N	480.463	COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	Bruceine B	C23H28O11	InChI=1S/C23H28O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h10,12,14-18,26-28H,5-7H2,1-4H3/t10-,12+,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1				cas	25514-29-8;	;kegg	C08751;	;knapsack	C00003701;	;formula	C23H28O11
chebi:85612				triplatin(4+)		trans-(bis(trans-Diaminechloroplatinum(1,6-hexanediamine)))diamine-platinum	[NH3+][Pt--]([NH3+])(Cl)[NH2+]CCCCCC[NH2+][Pt--]([NH3+])([NH3+])[NH2+]CCCCCC[NH2+][Pt--]([NH3+])([NH3+])Cl	C12H50Cl2N10Pt3	BLYVBOMCZVHBIS-UHFFFAOYSA-L	990.74800	InChI=1S/2C6H16N2.2ClH.6H3N.3Pt/c2*7-5-3-1-2-4-6-8;;;;;;;;;;;/h2*1-8H2;2*1H;6*1H3;;;/q;;;;;;;;;;3*+2/p-2	Triplatin cation				cas	172902-99-7;	;reaxys	16213506;	;formula	C12H50Cl2N10Pt3
chebi:98313				N-[(5R,6R,9R)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C25H41N3O5S/c1-18-14-28(15-20-9-7-6-8-10-20)19(2)17-33-23-13-21(26-34(5,30)31)11-12-22(23)25(29)27(3)16-24(18)32-4/h11-13,18-20,24,26H,6-10,14-17H2,1-5H3/t18-,19-,24+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3	495.677	DDFXZAACYDZOLE-IECBHUPTSA-N	C25H41N3O5S		chebi:24995		lincs	LSM-9692;	;formula	C25H41N3O5S
chebi:111134				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C29H43N3O7S	InChI=1S/C29H43N3O7S/c1-20-18-32(21(2)19-33)29(34)26-16-23(31-40(35,36)25-12-10-24(37-5)11-13-25)9-14-27(26)39-22(3)8-6-7-15-38-28(20)17-30-4/h9-14,16,20-22,28,30-31,33H,6-8,15,17-19H2,1-5H3/t20-,21-,22+,28+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC	MPJVZFHLUPPQBG-XYFFEVBTSA-N	577.735		chebi:24995		lincs	LSM-22577;	;formula	C29H43N3O7S
chebi:77691				(3beta,5alpha)-ergosta-8,22-dien-3-ol		InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,18-22,24-25,29H,9-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,24+,25-,27-,28+/m0/s1	398.66420	5alpha-ergosta-8,22-dien-3beta-ol	(3beta,5alpha,22E)-ergosta-8,22-dien-3-ol	C28H46O	NBGSQCOKVDHDGJ-MJXYXNKESA-N	delta-8(9),22-Ergostadiene-3beta-ol	CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3		chebi:35348		cas	6673-68-3;	;reaxys	3163428;	;formula	C28H46O
chebi:113116				N,N-diethyl-2-[(3-thiophen-2-yl-7-isothiazolo[4,5-d]pyrimidinyl)thio]acetamide		CCN(CC)C(=O)CSC1=NC=NC2=C1SN=C2C3=CC=CS3	InChI=1S/C15H16N4OS3/c1-3-19(4-2)11(20)8-22-15-14-13(16-9-17-15)12(18-23-14)10-6-5-7-21-10/h5-7,9H,3-4,8H2,1-2H3	CJWPVUGGJZFAAF-UHFFFAOYSA-N	364.513	C15H16N4OS3		chebi:35683		lincs	LSM-24526;	;formula	C15H16N4OS3
chebi:88540				(S)-N-Methylsalsolinol		RKMGOUZXGHZLBJ-ZETCQYMHSA-N	N-Methylsalsolinol	1,2-Dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline	193.243	OC=1C=C2[C@@H](N(CCC2=CC1O)C)C	C11H15NO2	N-Methyl-(S)-salsolinol	1,2-Ddtiq	(1S)-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol	InChI=1S/C11H15NO2/c1-7-9-6-11(14)10(13)5-8(9)3-4-12(7)2/h5-7,13-14H,3-4H2,1-2H3/t7-/m0/s1				cas	53622-85-8;	;hmdb	HMDB03892;	;pmid	10656535	9085193	2049084;	;formula	C11H15NO2
chebi:98631				1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-methoxyphenyl)urea		C27H34N4O6	OQZDFPDHTDCUCP-IFPZXYOKSA-N	510.583	InChI=1S/C27H34N4O6/c1-30-9-11-31(12-10-30)25(33)15-20-14-22-21-13-18(5-8-23(21)37-26(22)24(16-32)36-20)29-27(34)28-17-3-6-19(35-2)7-4-17/h3-8,13,20,22,24,26,32H,9-12,14-16H2,1-2H3,(H2,28,29,34)/t20-,22-,24-,26+/m0/s1	CN1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)OC				lincs	LSM-10010;	;formula	C27H34N4O6
chebi:108481				1-[[2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-tetrazolyl]-1-oxoethyl]amino]-3-(4-chlorophenyl)thiourea		C18H12ClF6N7OS	C1=CC(=CC=C1NC(=S)NNC(=O)CN2N=C(N=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)Cl	523.844	InChI=1S/C18H12ClF6N7OS/c19-12-1-3-13(4-2-12)26-16(34)29-27-14(33)8-32-30-15(28-31-32)9-5-10(17(20,21)22)7-11(6-9)18(23,24)25/h1-7H,8H2,(H,27,33)(H2,26,29,34)	ZAONFWDEKAOADX-UHFFFAOYSA-N				lincs	LSM-19857;	;formula	C18H12ClF6N7OS
chebi:104446				1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	LWXKGGIJWSHZGV-XGHQBKJUSA-N	502.571	C24H37F3N4O4	InChI=1S/C24H37F3N4O4/c1-15(2)28-23(33)29-18-7-8-20-19(11-18)22(32)30(5)13-21(34-6)16(3)12-31(17(4)14-35-20)10-9-24(25,26)27/h7-8,11,15-17,21H,9-10,12-14H2,1-6H3,(H2,28,29,33)/t16-,17-,21+/m0/s1		chebi:24995		lincs	LSM-15810;	;formula	C24H37F3N4O4
chebi:315018				echinocandin B		5.1:6-anhydro{(4R,5R)-4,5-dihydroxy-N(2)-[(9Z,12Z)-octadeca-9,12-dienoyl]-L-ornithyl-L-threonyl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-(4-hydroxyphenyl)-L-threonyl-L-threonyl-(3S,4S)-3-hydroxy-4-methyl-L-proline}	FAUOJMHVEYMQQG-HVYQDZECSA-N	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O	(9Z,12Z)-N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}octadeca-9,12-dienamide	1060.23680	InChI=1S/C52H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38(65)53-35-26-37(64)48(71)57-50(73)42-43(66)29(2)27-59(42)52(75)40(31(4)61)55-49(72)41(45(68)44(67)32-21-23-33(62)24-22-32)56-47(70)36-25-34(63)28-58(36)51(74)39(30(3)60)54-46(35)69/h9-10,12-13,21-24,29-31,34-37,39-45,48,60-64,66-68,71H,5-8,11,14-20,25-28H2,1-4H3,(H,53,65)(H,54,69)(H,55,72)(H,56,70)(H,57,73)/b10-9-,13-12-/t29-,30+,31+,34+,35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,48+/m0/s1	C52H81N7O16		chebi:57248		cas	54651-05-7;	;beilstein	5474543;	;formula	C52H81N7O16
chebi:35827				monoatomic arsenic		As	atomic arsenic				formula	As
chebi:95237				LSM-6548		364.778	WYZWZEOGROVVHK-DFKRKDTASA-N	C[C@@H]1C[C@@H]2[C@H](O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1	InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/t9-,14-,15-/m1/s1	C18H17ClO6		chebi:24676		lincs	LSM-6548;	;formula	C18H17ClO6
chebi:101241				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		InChI=1S/C29H26F5N3O5/c30-17-3-7-23(31)15(9-17)13-35-26(39)12-20-11-22-21-10-19(6-8-24(21)42-27(22)25(14-38)41-20)37-28(40)36-18-4-1-16(2-5-18)29(32,33)34/h1-10,20,22,25,27,38H,11-14H2,(H,35,39)(H2,36,37,40)/t20-,22-,25-,27+/m1/s1	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=C(C=CC(=C5)F)F	ZUHKGHKDCFDVCR-GKYRZQBGSA-N	591.527	C29H26F5N3O5				lincs	LSM-12609;	;formula	C29H26F5N3O5
chebi:133831				tensyuic acid E		C(CCC(C(=C)C(O)=O)C(O)=O)CCCCC(OC)=O	C14H22O6	IOUNJEVHPQCKKE-UHFFFAOYSA-N	286.321	InChI=1S/C14H22O6/c1-10(13(16)17)11(14(18)19)8-6-4-3-5-7-9-12(15)20-2/h11H,1,3-9H2,2H3,(H,16,17)(H,18,19)				formula	C14H22O6
chebi:81032				Clavamycin C		InChI=1S/C13H22N4O8/c14-2-4(18)10(20)8(15)12(22)16-9(13(23)24)11(21)5-3-17-6(19)1-7(17)25-5/h4-5,7-11,18,20-21H,1-3,14-15H2,(H,16,22)(H,23,24)/t4?,5-,7+,8+,9+,10?,11?/m1/s1	362.33580	ISKGECSIKHPJAO-PBZUXATNSA-N	NCC(O)C(O)[C@H](N)C(=O)N[C@@H](C(O)[C@H]1CN2[C@H](CC2=O)O1)C(O)=O	C13H22N4O8		chebi:16670		kegg	C17363;	;formula	C13H22N4O8
chebi:34391				(4-bromophenyl)thiourea		4-bromophenyl thiourea	4-Bromophenylthiourea	1-(4-bromophenyl)thiourea	N-p-Bromophenylthiourea	(4-bromophenyl)thiourea	MRVQULNOKCOGHC-UHFFFAOYSA-N	p-bromophenylthiourea	C7H7BrN2S	231.11396	1-(p-bromophenyl)-2-thiourea	NC(=S)Nc1ccc(Br)cc1	InChI=1S/C7H7BrN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)				cas	2646-30-2;	;beilstein	2361884;	;kegg	C14644;	;formula	C7H7BrN2S
chebi:28951		chebi:27065	chebi:10718		(9S,10S)-9,10-dihydrophenanthrene-9,10-diol		(9S,10S)-9,10-dihydrophenanthrene-9,10-diol	trans-9(S),10(S)-Dihydrodiolphenanthrene	InChI=1S/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H/t13-,14-/m0/s1	MFXNBQWUTDDOKE-KBPBESRZSA-N	C14H12O2	O[C@@H]1[C@@H](O)c2ccccc2-c2ccccc12	212.24388		chebi:37470		beilstein	5743771	2215123;	;um-bbd_compid	c0453;	;kegg	C11428;	;formula	C14H12O2
chebi:57567		chebi:22262		N(6)-(1,2-dicarboxylatoethyl)-AMP(4-)		O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(NC(CC([O-])=O)C([O-])=O)ncnc12	N-(1,2-dicarboxylatoethyl)-5'-O-phosphonatoadenosine	InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/p-4/t5?,6-,9-,10-,13-/m1/s1	N(6)-(1,2-dicarboxylatoethyl)-AMP tetraanion	OFBHPPMPBOJXRT-DPXQIYNJSA-J	C14H14N5O11P	459.26160		chebi:28965		formula	C14H14N5O11P
chebi:129579				cyclobutyl-[(1R)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)C(=O)C5CCC5)CC6=C(C=CC(=C6)F)F)CO	C29H33F2N3O3	InChI=1S/C29H33F2N3O3/c1-37-21-6-7-22-24(14-21)32-27-25(16-35)34(15-19-13-20(30)5-8-23(19)31)17-29(26(22)27)9-11-33(12-10-29)28(36)18-3-2-4-18/h5-8,13-14,18,25,32,35H,2-4,9-12,15-17H2,1H3/t25-/m0/s1	509.589	FAPZFILXRWTTCI-VWLOTQADSA-N				lincs	LSM-41130;	;formula	C29H33F2N3O3
chebi:72302				lomitapide(1+)		C39H38F6N3O2	lomitapide cation	1-(4-{9-[(2,2,2-trifluoroethyl)carbamoyl]-9H-fluoren-9-yl}butyl)-4-({[4'-(trifluoromethyl)biphenyl-2-yl]carbonyl}amino)piperidinium	InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49)/p+1	FC(F)(F)CNC(=O)C1(CCCC[NH+]2CCC(CC2)NC(=O)c2ccccc2-c2ccc(cc2)C(F)(F)F)c2ccccc2-c2ccccc12	MBBCVAKAJPKAKM-UHFFFAOYSA-O	694.72830				formula	C39H38F6N3O2
chebi:58389				trimethylammonium		trimethylammonium cation	C3H10N	trimethylamine	60.11820	N,N-dimethylmethanaminium	trimethylazanium cation	C[NH+](C)C	GETQZCLCWQTVFV-UHFFFAOYSA-O	trimethylazanium	InChI=1S/C3H9N/c1-4(2)3/h1-3H3/p+1				metacyc	TRIMETHYLAMINE;	;formula	C3H10N;	;reaxys	16709444
chebi:113171				2-(trifluoromethyl)benzoic acid [[amino-(4-chloro-1-methyl-3-pyrazolyl)methylidene]amino] ester		346.693	C13H10ClF3N4O2	CN1C=C(C(=N1)C(=NOC(=O)C2=CC=CC=C2C(F)(F)F)N)Cl	InChI=1S/C13H10ClF3N4O2/c1-21-6-9(14)10(19-21)11(18)20-23-12(22)7-4-2-3-5-8(7)13(15,16)17/h2-6H,1H3,(H2,18,20)	GNDYSBAGESYCAI-UHFFFAOYSA-N				lincs	LSM-24582;	;formula	C13H10ClF3N4O2
chebi:130323				1-[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-pent-1-ynyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone		InChI=1S/C23H30N2O2/c1-3-4-5-6-16-9-10-20-19(13-16)23-18(21(15-26)24(20)2)11-12-25(23)22(27)14-17-7-8-17/h9-10,13,17-18,21,23,26H,3-4,7-8,11-12,14-15H2,1-2H3/t18-,21+,23-/m0/s1	CCCC#CC1=CC2=C(C=C1)N([C@@H]([C@H]3[C@@H]2N(CC3)C(=O)CC4CC4)CO)C	DDVCNBZGLIPIBQ-ZEYPLWLESA-N	C23H30N2O2	366.497				lincs	LSM-41872;	;formula	C23H30N2O2
chebi:21404				L-threonine amide		L-threonine amide	(2S,3R)-2-amino-3-hydroxybutanamide	threoninamide		chebi:22475		formula	
chebi:8919				Rutaevin		Rutaevin	CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1C(=O)[C@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]123)c1ccoc1	YZMKFMIZNSOPSN-XGTMLCIVSA-N	C26H30O9	InChI=1S/C26H30O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,17-20,29H,5,7,9,11H2,1-4H3/t13-,14-,17-,18-,19-,20+,23-,24-,25-,26+/m0/s1	486.512		chebi:26766		cas	33237-37-5;	;kegg	C08779;	;knapsack	C00003727;	;formula	C26H30O9
chebi:28862		chebi:19245	chebi:10495	chebi:41949		dGDP		C10H15N5O10P2	2'-deoxyguanosine 5'-diphosphate	2'-deoxyguanosine 5'-(trihydrogen diphosphate)	427.20132	2'-Deoxyguanosine 5'-diphosphate	deoxyguanosine diphosphate	CIKGWCTVFSRMJU-KVQBGUIXSA-N	dGDP	Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1	InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1		chebi:37036		wikipedia	Deoxyguanosine_diphosphate;	;pdbechem	DGI;	;kegg	C00361;	;formula	C10H15N5O10P2;	;metacyc	DGDP;	;ecmdb	ECMDB00960;	;pmid	22761426	16240436;	;hmdb	HMDB00960;	;knapsack	C00019355;	;drugbank	DB03491;	;ymdb	YMDB00898;	;reaxys	68703
chebi:22152				2-cis-abscisic acid		(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid	acido abscisico	InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-	abscisic acid	acide abscissique	264.31690	Abszisinsaeure	Abscisinsaeure	C15H20O4	JLIDBLDQVAYHNE-LXGGSRJLSA-N	CC(\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C)=C\\C(O)=O		chebi:62431		beilstein	2698956;	;formula	C15H20O4
chebi:104863				1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C30H41F3N4O5	JTLOVMZMVDHICP-ZAACQVCWSA-N	594.667	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CNC	InChI=1S/C30H41F3N4O5/c1-19-17-37(20(2)18-38)28(39)25-15-24(36-29(40)35-23-10-8-22(9-11-23)30(31,32)33)12-13-26(25)42-21(3)7-5-6-14-41-27(19)16-34-4/h8-13,15,19-21,27,34,38H,5-7,14,16-18H2,1-4H3,(H2,35,36,40)/t19-,20+,21+,27+/m0/s1		chebi:24995		lincs	LSM-16226;	;formula	C30H41F3N4O5
chebi:127149				(6R,7R,8S)-4-[(4-fluorophenyl)methyl]-8-(hydroxymethyl)-7-(4-phenylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C26H25FN2O2	416.488	InChI=1S/C26H25FN2O2/c27-22-12-6-18(7-13-22)14-28-15-23-26(24(17-30)29(23)25(31)16-28)21-10-8-20(9-11-21)19-4-2-1-3-5-19/h1-13,23-24,26,30H,14-17H2/t23-,24+,26+/m0/s1	BQMHFLZDQZXGCU-BFLUCZKCSA-N	C1[C@H]2[C@H]([C@H](N2C(=O)CN1CC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C5=CC=CC=C5				lincs	LSM-38711;	;formula	C26H25FN2O2
chebi:130457				(2R)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C28H37N3O6S/c1-20-15-31(21(2)18-32)38(33,34)28-11-9-22(7-6-12-29(3)4)13-26(28)37-27(20)17-30(5)16-23-8-10-24-25(14-23)36-19-35-24/h8-11,13-14,20-21,27,32H,12,15-19H2,1-5H3/t20-,21-,27-/m1/s1	C28H37N3O6S	543.677	OJORFHMACFRWQB-LGVUCKNBSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO				lincs	LSM-42006;	;formula	C28H37N3O6S
chebi:113406				4-fluoro-N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C22H32FN5O5S/c1-16-12-27(17(2)14-29)22(30)5-4-10-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,11,16-17,21,29H,4-5,10,12-15H2,1-3H3/t16-,17-,21+/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO	OOPGLCWBUZVAMU-XGHQBKJUSA-N	C22H32FN5O5S	497.585		chebi:24995		lincs	LSM-24816;	;formula	C22H32FN5O5S
chebi:15379		chebi:13416	chebi:30491	chebi:25366	chebi:7860	chebi:10745	chebi:44742	chebi:23833		dioxygen		dioxygene	O2	Oxygen	InChI=1S/O2/c1-2	O=O	molecular oxygen	E948	Disauerstoff	E-948	MYMOFIZGZYHOMD-UHFFFAOYSA-N	E 948	dioxygen	OXYGEN MOLECULE	31.99880	[OO]		chebi:33263		pmid	9463773	18210929	10906528	7710549	16977326	18638417	19840863;	;wikipedia	Oxygen;	;pdbechem	OXY;	;kegg	D00003	C00007;	;hmdb	HMDB01377;	;gmelin	485;	;formula	O2;	;cas	7782-44-7;	;molbase	750;	;metacyc	OXYGEN-MOLECULE
chebi:21137				tri-mu-sulfido-mu3-sulfido-triiron		cuboidal Fe3S4 cluster	[3Fe-4S] cluster	tri-mu-sulfido-mu3-sulfido-triiron	Fe3S4	FE3-S4 CLUSTER	[Fe3S4] cluster	[Fe3S4]				pdbechem	FS3;	;come	MOL000132;	;formula	Fe3S4
chebi:124585				N-[(2R,3S)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		InChI=1S/C26H35N5O6/c1-14-11-31(15(2)13-32)25(34)20-10-19(27-24(33)18-6-7-18)8-9-21(20)36-22(14)12-30(5)26(35)28-23-16(3)29-37-17(23)4/h8-10,14-15,18,22,32H,6-7,11-13H2,1-5H3,(H,27,33)(H,28,35)/t14-,15-,22-/m0/s1	513.587	C26H35N5O6	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@@H](C)CO	LKJDRHKGWARNGG-DFFLPILJSA-N				lincs	LSM-36027;	;formula	C26H35N5O6
chebi:29491				5-O-beta-D-mycaminosyltylactone		(4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxooxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside	C31H53NO8	5-O-Mycaminosylprotylonolide	5-O-beta-D-Mycaminosyltylactone	CC[C@H]1C[C@@H](C)C(=O)\\C=C\\C(C)=C\\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H]([C@H]1O)N(C)C	20-deoxo-23-deoxy-5-O-(3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranosyl)-tylonolide	567.75440	BMKVJAXXBOWJEE-BPFVPZITSA-N	5-Mcpt	InChI=1S/C31H53NO8/c1-10-22-15-18(4)23(33)13-12-17(3)14-19(5)25(11-2)39-26(35)16-24(34)20(6)30(22)40-31-29(37)27(32(8)9)28(36)21(7)38-31/h12-14,18-22,24-25,27-31,34,36-37H,10-11,15-16H2,1-9H3/b13-12+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1		chebi:25105	chebi:51689	chebi:76802		kegg	C12001;	;formula	C31H53NO8;	;cas	81661-90-7;	;patent	WO2005054265;	;pmid	7126228;	;reaxys	6454572
chebi:131143				2-benzamido-1-(3-phenylpropyl)-5-benzimidazolecarboxylic acid methyl ester		InChI=1S/C25H23N3O3/c1-31-24(30)20-14-15-22-21(17-20)26-25(27-23(29)19-12-6-3-7-13-19)28(22)16-8-11-18-9-4-2-5-10-18/h2-7,9-10,12-15,17H,8,11,16H2,1H3,(H,26,27,29)	C25H23N3O3	413.469	COC(=O)C1=CC2=C(C=C1)N(C(=N2)NC(=O)C3=CC=CC=C3)CCCC4=CC=CC=C4	UCGWYCMPZXDHNR-UHFFFAOYSA-N				lincs	LSM-42692;	;formula	C25H23N3O3
chebi:91541				LSM-1330		C17H21NO4	303.354	STECJAGHUSJQJN-UHFFFAOYSA-N	InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3	CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4		chebi:61355		lincs	LSM-1330;	;formula	C17H21NO4
chebi:32149				sodium sulfate		O4S.2Na	Natriumsulfat	salt cake	[Na+].[Na+].[O-]S([O-])(=O)=O	Sodium sulfate	sodium sulphate	Na2SO4	InChI=1S/2Na.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2	sodium sulfate	PMZURENOXWZQFD-UHFFFAOYSA-L	disodium sulfate	142.04314	disodium sulphate	sodium sulfate, anhydrous	Na2O4S				cas	7757-82-6;	;kegg	D01732	C13199;	;formula	O4S.2Na	Na2O4S
chebi:74708				Met-Phe		HGCNKOLVKRAVHD-RYUDHWBXSA-N	296.38500	L-methionyl-L-phenylalanine	Methionyl-Phenylalanine	L-Met-L-Phe	CSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O	methionylphenylalanine	MF	InChI=1S/C14H20N2O3S/c1-20-8-7-11(15)13(17)16-12(14(18)19)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1	C14H20N2O3S		chebi:46761		cas	14492-14-9;	;hmdb	HMDB28980;	;reaxys	3620251;	;formula	C14H20N2O3S
chebi:86011				oxetanocin A 4-(dihydrogen phosphate)		C10H14N5O6P	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@H]1CO	331.22180	InChI=1S/C10H14N5O6P/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(21-10)2-20-22(17,18)19/h3-6,10,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6-,10-/m1/s1	[(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl dihydrogen phosphate	YHDKOVKCJODYNM-OXOINMOOSA-N				pmid	22172915;	;formula	C10H14N5O6P
chebi:61467				(2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid		WCJYZUFKKTYNLB-PFCALIJCSA-N	OC(=O)\\C=C\\C(=O)\\C=C/C=C(/O)C(O)=O	(2E,4Z,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioic acid	212.15620	C9H8O6	InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/b2-1-,5-4+,7-3+		chebi:31082		metacyc	CPD0-2184;	;formula	C9H8O6
chebi:10586				3-carboxyphenyl phenylacetamidomethylphosphonate		m-Cppamp	m-Carboxyphenyl phenylacetamidomethylphosphonate	3-Carboxyphenyl phenylacetamidomethylphosphonate	C16H16NO7P	PQNMYMXNEUQFAJ-UHFFFAOYSA-N	InChI=1S/C16H16NO6P/c18-15(9-12-5-2-1-3-6-12)17-11-24(21,22)23-14-8-4-7-13(10-14)16(19)20/h1-8,10H,9,11H2,(H,17,18)(H,19,20)(H,21,22)	OC(=O)c1cccc(OP(O)(=O)CNC(=O)Cc2ccccc2)c1	3-[(hydroxy{[(phenylacetyl)amino]methyl}phosphoryl)oxy]benzoic acid	349.27510				cas	125319-03-1;	;kegg	C04684;	;formula	C16H16NO7P
chebi:91844				2-(N-(2-chloro-1-oxoethyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide		STXBWZSVEOQYLQ-UHFFFAOYSA-N	InChI=1S/C23H23ClN2O3S/c1-29-19-11-9-18(10-12-19)26(21(27)16-24)22(20-8-5-15-30-20)23(28)25-14-13-17-6-3-2-4-7-17/h2-12,15,22H,13-14,16H2,1H3,(H,25,28)	C23H23ClN2O3S	442.960	COC1=CC=C(C=C1)N(C(C2=CC=CS2)C(=O)NCCC3=CC=CC=C3)C(=O)CCl				lincs	LSM-1763;	;formula	C23H23ClN2O3S
chebi:120341				2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]-2-oxanyl]acetic acid methyl ester		InChI=1S/C16H23NO7S/c1-22-11-3-6-13(7-4-11)25(20,21)17-14-8-5-12(9-16(19)23-2)24-15(14)10-18/h3-4,6-7,12,14-15,17-18H,5,8-10H2,1-2H3/t12-,14-,15-/m0/s1	PJOLWCYMJOXMFX-QEJZJMRPSA-N	COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)OC	C16H23NO7S	373.423				lincs	LSM-31784;	;formula	C16H23NO7S
chebi:89478				Putreanine		N-(4-Aminobutyl)-3-aminopropionic acid	N-(2-Carboxyethyl)putrescine	161.222	InChI=1S/C7H16N2O2/c8-4-1-2-5-9-6-3-7(10)11/h9H,1-6,8H2,(H,10,11)/p+1	3-[(4-azaniumylbutyl)amino]propanoic acid	N-(4-Aminobutyl)-beta-Alanine	BTSHXVLJDRJCMM-UHFFFAOYSA-O	C(C[NH3+])CCNCCC(O)=O	C7H17N2O2				cas	25887-39-2;	;hmdb	HMDB06078;	;pmid	5350953	3757213;	;formula	C7H17N2O2
chebi:17976		chebi:9851	chebi:15278	chebi:27182		ubiquinol		reduced ubiquinone	C9H12O4(C5H8)n	CoQH2	252.30620	coenzymes QH2	a ubiquinol	Ubiquinol	QH2	QH(2)	ubiquinols				cas	56275-39-9;	;kegg	C00390;	;formula	C9H12O4(C5H8)n
chebi:66805				obyanamide		C30H41N5O6S	HTERYHQTEBIQTA-USLAZGEGSA-N	(4S,8S,11S,14S,17S)-14-benzyl-4-ethyl-8,10,13,17-tetramethyl-11-propan-2-yl-7-oxa-19-thia-3,10,13,16,21-pentazabicyclo[16.2.1]henicosa-1(20),18(21)-diene-2,6,9,12,15-pentone	InChI=1S/C30H41N5O6S/c1-8-21-15-24(36)41-19(5)29(39)35(7)25(17(2)3)30(40)34(6)23(14-20-12-10-9-11-13-20)27(38)31-18(4)28-33-22(16-42-28)26(37)32-21/h9-13,16-19,21,23,25H,8,14-15H2,1-7H3,(H,31,38)(H,32,37)/t18-,19-,21-,23-,25-/m0/s1	599.74100	(2S,5S,8S,11S,15S)-5-benzyl-15-ethyl-2,6,9,11-tetramethyl-8-(propan-2-yl)-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone	CC[C@H]1CC(=O)O[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2nc(cs2)C(=O)N1		chebi:35213		pmid	11809060;	;formula	C30H41N5O6S;	;reaxys	9101921
chebi:31255				bekanamycin sulfate		Kanendomycin	581.59356	OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside sulfate	InChI=1S/C18H37N5O10.H2O4S/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18;1-5(2,3)4/h4-18,24-29H,1-3,19-23H2;(H2,1,2,3,4)/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+;/m0./s1	AKM	Kanamycin B sulfate	C18H37N5O10.H2O4S	YGTPKDKJVZOVCO-KELBJJLKSA-N	Bekanamycin sulfate				beilstein	5235274;	;cas	29701-07-3;	;kegg	D01868;	;formula	C18H37N5O10.H2O4S
chebi:97593				N-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide		C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)CN2CCOCC2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	InChI=1S/C20H30FN3O6S/c21-15-1-4-17(5-2-15)31(27,28)23-18-6-3-16(30-19(18)14-25)7-8-22-20(26)13-24-9-11-29-12-10-24/h1-2,4-5,16,18-19,23,25H,3,6-14H2,(H,22,26)/t16-,18-,19+/m0/s1	C20H30FN3O6S	JNXYUDJSGYXBCY-YTQUADARSA-N	459.534		chebi:22475		lincs	LSM-8972;	;formula	C20H30FN3O6S
chebi:117405				2-[(1R,3R,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C24H28N2O6S/c27-14-22-24-20(11-17(31-22)12-23(28)25-13-15-6-7-15)19-10-16(8-9-21(19)32-24)26-33(29,30)18-4-2-1-3-5-18/h1-5,8-10,15,17,20,22,24,26-27H,6-7,11-14H2,(H,25,28)/t17-,20-,22-,24+/m1/s1	C1CC1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5	472.556	UITZQDWRSZBATF-QSOCRCLWSA-N	C24H28N2O6S		chebi:35358		lincs	LSM-28854;	;formula	C24H28N2O6S
chebi:62411				UDP-2-acetamido-2,6-dideoxy-beta-L-talose		C17H27N3O16P2	InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8+,10+,11+,12+,13-,14+,15+,16+/m0/s1	C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@H](O)[C@@H]1O	INJACODUUNZJCO-GOGQOHCTSA-N	UDP-N-acetyl-6-deoxy-beta-L-talosamine	591.35430	uridine 5'-[3-(2-acetamido-2,6-deoxy-beta-L-talopyranosyl) dihydrogen diphosphate]	UDP-L-PneNAc		chebi:17297		pmid	15778500;	;formula	C17H27N3O16P2
chebi:70871				N-hexadecenoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		C38H75N2O6P	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O		chebi:70775		formula	C38H75N2O6P
chebi:36302				icosa-5,8,12,14-tetraenoic acid		InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-9,12-13,15-16H,2-5,10-11,14,17-19H2,1H3,(H,21,22)	5,8,12,14-icosatetraenoic acids	5,8,12,14-18:4	eicosa-5,8,12,14-tetraenoic acid	MTNWQVQXYXBHKL-UHFFFAOYSA-N	5,8,12,14-eicosatetraenoic acids	icosa-5,8,12,14-tetraenoic acid	[H]C(CCCC(O)=O)=CCC([H])=CCCC([H])=CC([H])=CCCCCC	C20H32O2	C18:4, n-6,8,12,15	304.46688	eicosa-5,8,12,14-tetraenoic acids	5,8,12,14-eicosatetraenoic acid	icosa-5,8,12,14-tetraenoic acids	5,8,12,14-icosatetraenoic acid		chebi:36033		formula	C20H32O2
chebi:31695				indigo carmine		C.I. 73015	C16H8N2Na2O8S2	Sodium 5,5'-indigotindisulfonate	C.I. Food Blue 1, disodium salt	disodium (2E)-3-oxo-2-(3-oxo-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)-2,3-dihydro-1H-indole-5-sulfonate	Disodium 5,5'-indigotin disulfonate	Indigotin-5,5'-disulfonic acid disodium salt	Sodium indigotindisulfonate	466.356	Indigotindisulfonate sodium	Disodium indigo-5,5-disulfonate	FD and C Blue No. 2	C.I. Natural Blue 2	Disodium 3,3'-dioxo-(delta2,2'-biindoline)-5,5'-disulfonate	Acid blue 74	KHLVKKOJDHCJMG-QDBORUFSSA-L	Indigo carmine	Natural blue 2	C=1(C=CC2=C(C1)C(\\C(=C\\3/NC=4C=CC(=CC4C3=O)S([O-])(=O)=O)\\N2)=O)S([O-])(=O)=O.[Na+].[Na+]	C.I. 75781	FD&C Blue No. 2	C16H10N2O8S2.2Na	Sodium indigo-5,5'-bisulfonate	E 132	C.I. Food Blue 1	Indigocarmine	Disodium 5,5'-disulfoindigo	InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b14-13+;;	C.I. Acid Blue 74				wikipedia	Indigo_carmine;	;kegg	D01563;	;hmdb	HMDB59912;	;formula	C16H10N2O8S2.2Na	C16H8N2Na2O8S2;	;cas	860-22-0;	;pmid	25650249	24865501	25887729	25361489	25849647	25305623	24922336	26404013	26058926	26216072	26076807;	;reaxys	905434
chebi:57871				codeine(1+)		3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-17-ium-6alpha-ol	(5alpha,6alpha,17S)-3-methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-17-ium-6-ol	C18H22NO3	OROGSEYTTFOCAN-DNJOTXNNSA-O	InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/p+1/t11-,12+,13-,17-,18-/m0/s1	[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(OC)ccc5C[C@H]1[NH+](C)CC[C@@]23c45	codeine	300.37220	codeine cation				gmelin	351392;	;formula	C18H22NO3
chebi:86994				carboxyphosphate(2-)		carboxyphosphate	O(C([O-])=O)P([O-])(=O)O	LQQCGEGRINLHDP-UHFFFAOYSA-L	CHO6P	InChI=1S/CH3O6P/c2-1(3)7-8(4,5)6/h(H,2,3)(H2,4,5,6)/p-2	139.989				metacyc	CPD-18238;	;formula	CHO6P
chebi:104418				4-fluoro-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		QPDYUGYUVJBCGY-CEYNDMKZSA-N	CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@H]1C)C)OC)C	C27H36FN3O4	InChI=1S/C27H36FN3O4/c1-6-13-31-15-18(2)25(34-5)16-30(4)27(33)23-12-11-22(14-24(23)35-17-19(31)3)29-26(32)20-7-9-21(28)10-8-20/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H,29,32)/t18-,19+,25-/m0/s1	485.592		chebi:24995		lincs	LSM-15782;	;formula	C27H36FN3O4
chebi:60879				2',3'-cyclic AMP(1-)		C10H11N5O6P	InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/p-1/t4-,6-,7-,10-/m1/s1	328.19800	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP([O-])(=O)O[C@@H]12	adenosine 2',3'-phosphate	2',3'-cyclic AMP	KMYWVDDIPVNLME-KQYNXXCUSA-M				metacyc	CPD-3707;	;formula	C10H11N5O6P;	;reaxys	3723250
chebi:95777				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide		464.558	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)C)O[C@H]1CN(C)C(=O)C3=CN=CC=C3)[C@H](C)CO	YBQMRNJYNXSOKR-YYDVJCTNSA-N	C26H32N4O4	InChI=1S/C26H32N4O4/c1-17(2)8-9-20-11-22-24(28-12-20)34-23(18(3)14-30(26(22)33)19(4)16-31)15-29(5)25(32)21-7-6-10-27-13-21/h6-7,10-13,17-19,23,31H,14-16H2,1-5H3/t18-,19+,23-/m0/s1		chebi:25529		lincs	LSM-7156;	;formula	C26H32N4O4
chebi:81263				Chryso-obtusin		ZMDXTRSTKHTSCE-UHFFFAOYSA-N	358.34200	C19H18O7	InChI=1S/C19H18O7/c1-8-6-9-12(18(25-4)14(8)20)16(22)13-10(15(9)21)7-11(23-2)17(24-3)19(13)26-5/h6-7,20H,1-5H3	COc1cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c(OC)c1OC		chebi:37483		cas	70588-06-6;	;kegg	C17669;	;formula	C19H18O7
chebi:120760				2-(3,4-dimethoxyphenyl)-1-(2,4,6-trihydroxyphenyl)ethanone		YRHMQKSNPQNHRN-UHFFFAOYSA-N	304.295	COC1=C(C=C(C=C1)CC(=O)C2=C(C=C(C=C2O)O)O)OC	InChI=1S/C16H16O6/c1-21-14-4-3-9(6-15(14)22-2)5-11(18)16-12(19)7-10(17)8-13(16)20/h3-4,6-8,17,19-20H,5H2,1-2H3	C16H16O6				lincs	LSM-32202;	;formula	C16H16O6
chebi:74691				trans-2-icosenoyl-CoA(4-)		InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h20-21,28-30,34-36,40,51-52H,4-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b21-20+/t30-,34-,35-,36+,40-/m1/s1	trans-2-icosenoyl-coenzyme A(4-)	1056.00200	ROOFWBIMBMJYGA-DSAUMYHJSA-J	(2E)-eicosenoyl-CoA	(E)-2-eicosenoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-icos-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	C41H68N7O17P3S	CCCCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(E)-2-eicosenoyl-coenzyme A(4-)	(E)-2-icosenoyl-coenzyme A(4-)	(E)-2-icosenoyl-CoA(4-)	trans-2-eicosenoyl-coenzyme A(4-)	trans-2-eicosenoyl-CoA(4-)		chebi:58856		formula	C41H68N7O17P3S
chebi:104338				1-(4-methoxyphenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		470.562	PJDHXRQRCWLMLV-DGGJZMOXSA-N	InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-22-11-8-19(12-21(22)24(30)29(3)14-23(16)33-5)28-25(31)27-18-6-9-20(32-4)10-7-18/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17+,23+/m1/s1	C25H34N4O5	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-15703;	;formula	C25H34N4O5
chebi:67734				Hippolide C		InChI=1S/C25H38O4/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-22(17-26)14-15-24(27)23-16-25(28)29-18-23/h8,10,12,14,16,24,26-27H,5-7,9,11,13,15,17-18H2,1-4H3/b20-10+,21-12+,22-14+/t24-/m1/s1	C25H38O4	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(CO)=C/C[C@@H](O)C1=CC(=O)OC1	VILQISSGAQMQCL-QAXNIAIFSA-N	402.56680	3-[(1R,3E,7E,11E)-1-hydroxy-4-(hydroxymethyl)-8,12,16-trimethylheptadeca-3,7,11,15-tetraenyl]-2H-furan-5-one		chebi:49193		pmid	21548579;	;formula	C25H38O4
chebi:96937				1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		526.553	DVUZCPZOEGBIKA-WWMYMODYSA-N	InChI=1S/C24H33F3N6O4/c1-16-11-33(17(2)14-34)22(35)5-4-10-32-12-20(29-30-32)15-37-21(16)13-31(3)23(36)28-19-8-6-18(7-9-19)24(25,26)27/h6-9,12,16-17,21,34H,4-5,10-11,13-15H2,1-3H3,(H,28,36)/t16-,17+,21+/m1/s1	C24H33F3N6O4	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8316;	;formula	C24H33F3N6O4
chebi:81859				Dalapon		CC(Cl)(Cl)C(O)=O	C3H4Cl2O2	NDUPDOJHUQKPAG-UHFFFAOYSA-N	2,2-DPA	2,2-Dichloropropanoic acid	142.96900	InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)		chebi:33575		cas	75-99-0;	;kegg	C18600;	;formula	C3H4Cl2O2
chebi:62022				3-(progesterone-4-yl)thiopropionic acid		4-(2-carboxyethylthio)progesterone	QTJOSAPWTKBFKW-YDUFECBISA-N	3-(pregn-4-ene-3,20-dione-4-yl)thiopropanoic acid	3-(progesterone-4-yl)thiopropanoic acid	[H][C@@]12CCC3=C(SCCC(O)=O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O	3-[(3,20-dioxopregn-4-en-4-yl)sulfanyl]propanoic acid	4-(2'-carboxyethylthio)-4-pregnene-3,20-dione	418.58900	C24H34O4S	InChI=1S/C24H34O4S/c1-14(25)16-6-7-17-15-4-5-19-22(29-13-10-21(27)28)20(26)9-12-24(19,3)18(15)8-11-23(16,17)2/h15-18H,4-13H2,1-3H3,(H,27,28)/t15-,16+,17-,18-,23+,24+/m0/s1		chebi:36885	chebi:47909	chebi:62027	chebi:25384		pmid	2815150	11996928;	;formula	C24H34O4S;	;reaxys	5641566
chebi:57723				sucrose 6(F)-phosphate(2-)		OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	sucrose 6(F)-phosphate dianion	InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1	6-O-phosphonato-beta-D-fructofuranosyl alpha-D-glucopyranoside	sucrose 6(F)-phosphate	420.26050	PJTTXANTBQDXME-UGDNZRGBSA-L	C12H21O14P				beilstein	3918937;	;formula	C12H21O14P
chebi:89491				SM(d18:0/20:0)		InChI=1S/C43H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h41-42,46H,6-40H2,1-5H3,(H-,44,47,48,49)/t41-,42+/m0/s1	CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(CCCCCCCCCCCCCCCCCCC)=O)O	UGRZESKDAPEULH-ACEXITHZSA-N	N-(Eicosanoyl)-sphinganine-1-phosphocholine	Sphingomyelin	C43H89N2O6P	(2-{[(2S,3R)-3-hydroxy-2-icosanamidooctadecyl phosphonato]oxy}ethyl)trimethylazanium	Sphingomyelin (d18:0/20:0)	761.152		chebi:64583		wikipedia	Sphingomyelin;	;hmdb	HMDB12090;	;pmid	20671299;	;formula	C43H89N2O6P
chebi:23622				deoxygalactose		deoxygalactose	deoxygalactoses		chebi:23628		formula	
chebi:90322				Ponceau S (acid form)		C22H16N4O13S4	C1=C(C=CC(=C1)N=NC2=CC(=C(C=C2)N=NC3=C4C(=CC(=C3O)S(O)(=O)=O)C=C(C=C4)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O	3-hydroxy-4-({2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl}diazenyl)naphthalene-2,7-disulfonic acid	Ponceau S free acid	InChI=1S/C22H16N4O13S4/c27-22-20(43(37,38)39)10-12-9-16(41(31,32)33)6-7-17(12)21(22)26-25-18-8-3-14(11-19(18)42(34,35)36)24-23-13-1-4-15(5-2-13)40(28,29)30/h1-11,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)	672.647	KMNTUASVUKNVJS-UHFFFAOYSA-N		chebi:33555		formula	C22H16N4O13S4
chebi:17816		chebi:12827	chebi:39760	chebi:19193	chebi:11353	chebi:812		1D-myo-inositol 1,4-bisphosphate		1D-myo-inositol 1,4-bis(dihydrogen phosphate)	D-myo-Inositol 1,4-bisphosphate	D-MYO-INOSITOL-1,4-BISPHOSPHATE	C6H14O12P2	InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5+,6+/m1/s1	myo-Inositol 1,4-bisphosphate	PELZSPZCXGTUMR-RTPHHQFDSA-N	O[C@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O	1D-myo-Inositol 1,4-bisphosphate	340.11568	Inositol 1,4-bisphosphate	myo-inositol 1,4-bisphosphate		chebi:25443		beilstein	3628157;	;pdbechem	2IP;	;kegg	C01220;	;formula	C6H14O12P2;	;cas	74465-19-3	47055-78-7;	;drugbank	DB03158;	;knapsack	C00007484
chebi:107117				4-[[[(2-methylpropan-2-yl)oxy-oxomethyl]hydrazinylidene]methyl]benzoic acid		GVYOUSIHERXGRQ-UHFFFAOYSA-N	264.278	InChI=1S/C13H16N2O4/c1-13(2,3)19-12(18)15-14-8-9-4-6-10(7-5-9)11(16)17/h4-8H,1-3H3,(H,15,18)(H,16,17)	CC(C)(C)OC(=O)NN=CC1=CC=C(C=C1)C(=O)O	C13H16N2O4		chebi:22723		lincs	LSM-18471;	;formula	C13H16N2O4
chebi:58567				ajmalinium		[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)[NH+]1[C@H]1C[C@@]4([C@H](O)C31)c1ccccc1N(C)[C@@]24[H]	327.44060	InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1	C20H27N2O2	CJDRUOGAGYHKKD-HEFSZTOGSA-O	ajmalan-4-ium-17alpha,21alpha-diol				formula	C20H27N2O2
chebi:123455				N-[(3-fluorophenyl)methyl]-2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C21H28FN3O5/c22-16-3-1-2-15(10-16)12-23-20(27)11-17-4-5-18(19(14-26)30-17)24-21(28)13-25-6-8-29-9-7-25/h1-5,10,17-19,26H,6-9,11-14H2,(H,23,27)(H,24,28)/t17-,18-,19+/m1/s1	YBKWUZNDQMZJNP-QRVBRYPASA-N	421.463	C1COCCN1CC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=CC=C3)F	C21H28FN3O5		chebi:22475		lincs	LSM-34897;	;formula	C21H28FN3O5
chebi:8233				piperacillin sodium		539.53700	C23H26N5O7S.Na	WCMIIGXFCMNQDS-IDYPWDAWSA-M	[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C([O-])=O	C23H26N5NaO7S	Pipracil	InChI=1S/C23H27N5O7S.Na/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);/q;+1/p-1/t13-,14-,15+,20-;/m1./s1	Sodium piperacillin	sodium 6beta-{(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate	Piperacillin sodium				beilstein	5373920;	;drugbank	DB00319;	;kegg	D00466	C07361;	;formula	C23H26N5NaO7S	C23H26N5O7S.Na;	;cas	59703-84-3
chebi:71728				phosphatidylethanolamine 36:2 zwitterion		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	PE(36:2)	C41H78NO8P	PE 36:2	phosphatidylethanolamine(36:2)		chebi:64612		formula	C41H78NO8P
chebi:81046				Diacetylaminoazotoluene		C18H19N3O2	309.36240	CC(=O)N(C(C)=O)c1ccc(cc1C)\\N=N\\c1ccccc1C	InChI=1S/C18H19N3O2/c1-12-7-5-6-8-17(12)20-19-16-9-10-18(13(2)11-16)21(14(3)22)15(4)23/h5-11H,1-4H3/b20-19+	Periphermine	Pellidole	YIEDSISPYKQADU-FMQUCBEESA-N				cas	83-63-6;	;kegg	C17380;	;formula	C18H19N3O2
chebi:115982				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)CN3CCOCC3)C)OC)C	504.620	NQTWUKGAHCTDGB-SFYKDHMMSA-N	C26H40N4O6	InChI=1S/C26H40N4O6/c1-6-24(31)27-20-7-8-21-22(13-20)36-17-19(3)30(25(32)16-29-9-11-35-12-10-29)14-18(2)23(34-5)15-28(4)26(21)33/h7-8,13,18-19,23H,6,9-12,14-17H2,1-5H3,(H,27,31)/t18-,19-,23+/m0/s1		chebi:24995		lincs	LSM-27438;	;formula	C26H40N4O6
chebi:91252				valienol 1-phosphate(2-)		(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl phosphate	[C@@H]1([C@@H]([C@H]([C@H](C=C1CO)OP([O-])([O-])=O)O)O)O	InChI=1S/C7H13O8P/c8-2-3-1-4(15-16(12,13)14)6(10)7(11)5(3)9/h1,4-11H,2H2,(H2,12,13,14)/p-2/t4-,5+,6-,7-/m0/s1	C7H11O8P	valienol 1-phosphate	valienol 1-monophosphate(2-)	YLYKAEKEKWAWLH-VZFHVOOUSA-L	254.132				pmid	20981366;	;metacyc	CPD-18786;	;formula	C7H11O8P;	;reaxys	21794274
chebi:64249				(3S,6R)-6-hydroxy-3-isopropenylheptanoic acid		InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/t8-,9+/m1/s1	NQYDFAGFKCSWGI-BDAKNGLRSA-N	186.24810	C10H18O3	(3S,6R)-6-hydroxy-3-(prop-1-en-2-yl)heptanoic acid	C[C@@H](O)CC[C@@H](CC(O)=O)C(C)=C		chebi:50452		formula	C10H18O3
chebi:38930				6-methoxy-1,3,5-triazine-2,4-diamine		6-methoxy-1,3,5-triazine-2,4-diamine	C4H7N5O	InChI=1S/C4H7N5O/c1-10-4-8-2(5)7-3(6)9-4/h1H3,(H4,5,6,7,8,9)	COc1nc(N)nc(N)n1	141.13148	2,4-diamino-6-methoxy-s-triazine	4,6-diamino-2-methoxy-s-triazine	XVMFICQRQHBOOT-UHFFFAOYSA-N		chebi:38177		beilstein	136629;	;cas	2827-45-4;	;formula	C4H7N5O
chebi:53311				sodium alginate		Algin	Sodium polymannuronate	Sodium Alginate	(C6H7O6)nH2NaO	Arcrane	Ascophyllum	Algiline	0.0	Sodium alginate				cas	9005-38-3;	;beilstein	8192365;	;kegg	D03336;	;formula	(C6H7O6)nH2NaO
chebi:32047				premithramycin A2'		CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1O	674.64580	FANJWAKCIVIYMP-JYVXNHNOSA-N	premithramycin A2	(1S,4aS,12aS)-3-acetyl-2,6,7,9-tetrahydroxy-1-methoxy-4,5-dioxo-1,5,12,12a-tetrahydrotetracen-4a(4H)-yl 2,6-dideoxy-beta-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranoside	InChI=1S/C33H38O15/c1-11(34)23-29(41)30(44-4)17-7-15-5-14-6-16(35)8-18(36)24(14)28(40)25(15)32(43)33(17,31(23)42)48-22-10-20(27(39)13(3)46-22)47-21-9-19(37)26(38)12(2)45-21/h5-6,8,12-13,17,19-22,26-27,30,35-41H,7,9-10H2,1-4H3/t12-,13-,17+,19-,20-,21+,22+,26+,27-,30+,33-/m1/s1	C33H38O15		chebi:33823	chebi:25698	chebi:3992	chebi:76224	chebi:51689		kegg	C12385;	;metacyc	CPD-14347;	;formula	C33H38O15;	;pmid	12813091	9733697
chebi:85008				trans-4-coumaroyl-CoA(4-)		C30H38N7O18P3S	DMZOKBALNZWDKI-MATMFAIHSA-J	trans-4-coumaroyl-CoA	909.64700	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\c1ccc(O)cc1	InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/b8-5+/t19-,23-,24-,25+,29-/m1/s1		chebi:58342		formula	C30H38N7O18P3S
chebi:65981				GTRI-02		InChI=1S/C13H14O4/c1-6-12(7(2)14)10(16)4-8-3-9(15)5-11(17)13(6)8/h4,9,15-16H,3,5H2,1-2H3	C13H14O4	7-acetyl-3,6-dihydroxy-8-methyl-3,4-dihydronaphthalen-1(2H)-one	CC(=O)c1c(O)cc2CC(O)CC(=O)c2c1C	234.24790	7-acetyl-3,6-dihydroxy-8-methyl-tetralone	ODXUROYZJHIZHE-UHFFFAOYSA-N		chebi:35681	chebi:51867	chebi:3992	chebi:76224		pmid	21811263	9917009	22738326;	;formula	C13H14O4;	;reaxys	8151628
chebi:96362				LSM-7741		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	555.731	DIBJIDYNEHVBAV-LXWOLXCRSA-N	C30H41N3O5S	InChI=1S/C30H41N3O5S/c1-22-19-33(23(2)21-34)39(36,37)29-17-16-25(15-14-24-10-6-4-7-11-24)18-27(29)38-28(22)20-32(3)30(35)31-26-12-8-5-9-13-26/h4,6-7,10-11,14-18,22-23,26,28,34H,5,8-9,12-13,19-21H2,1-3H3,(H,31,35)/t22-,23-,28-/m0/s1				lincs	LSM-7741;	;formula	C30H41N3O5S
chebi:105993				5-(4-bromophenyl)-N-[3-[[2-furanyl(oxo)methyl]amino]phenyl]-2-furancarboxamide		C1=CC(=CC(=C1)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)Br)NC(=O)C4=CC=CO4	InChI=1S/C22H15BrN2O4/c23-15-8-6-14(7-9-15)18-10-11-20(29-18)22(27)25-17-4-1-3-16(13-17)24-21(26)19-5-2-12-28-19/h1-13H,(H,24,26)(H,25,27)	451.270	FFHBXQHBMMHCGZ-UHFFFAOYSA-N	C22H15BrN2O4				lincs	LSM-17354;	;formula	C22H15BrN2O4
chebi:70995				trans-13-methyltetradec-2-enal		InChI=1S/C15H28O/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16/h10,12,14-15H,3-9,11,13H2,1-2H3/b12-10+	(E)-13-methyltetradec-2-enal	trans-isopentadec-2-enal	(E)-isopentadec-2-enal	C15H28O	(2E)-13-methyltetradecenal	224.38220	XCQVBFWYULNOQE-ZRDIBKRKSA-N	[H]C(=O)\\C=C\\CCCCCCCCCC(C)C	(2E)-13-methyltetradec-2-enal		chebi:51688	chebi:61870		reaxys	8687945;	;formula	C15H28O
chebi:125190				LSM-36656		CO[C@@H]1[C@H]2[C@H]([C@@H]([C@H](O1)CO)OC(=O)NC3=CC=C(C=C3)Br)OC(=O)[C@@H](CC=CC[C@H](C(=O)O2)CC4=CC(=CC=C4)Br)CC5=CC(=CC=C5)Br	InChI=1S/C36H36Br3NO9/c1-45-35-32-31(30(29(20-41)46-35)49-36(44)40-28-14-12-25(37)13-15-28)47-33(42)23(16-21-6-4-10-26(38)18-21)8-2-3-9-24(34(43)48-32)17-22-7-5-11-27(39)19-22/h2-7,10-15,18-19,23-24,29-32,35,41H,8-9,16-17,20H2,1H3,(H,40,44)/t23-,24-,29+,30+,31-,32+,35-/m0/s1	DHHTUYUQBBKHGB-BPKNMMLHSA-N	C36H36Br3NO9	866.384				lincs	LSM-36656;	;formula	C36H36Br3NO9
chebi:69102				ent-11beta-acetoxykaur-16-en-18-ol		[H][C@@]12C[C@H](OC(C)=O)[C@@]3([H])[C@]4(C)CCC[C@](C)(CO)[C@@]4([H])CC[C@@]3(CC1=C)C2	InChI=1S/C22H34O3/c1-14-11-22-9-6-18-20(3,13-23)7-5-8-21(18,4)19(22)17(25-15(2)24)10-16(14)12-22/h16-19,23H,1,5-13H2,2-4H3/t16-,17-,18+,19-,20+,21+,22+/m0/s1	C22H34O3	JQQCJMJWAMYCKT-ANKZGDQGSA-N	346.50360				pmid	22085418;	;formula	C22H34O3
chebi:79521				17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol		340.50230	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2c1c[nH]cn1	C22H32N2O	BBUJYEQSYYZBDG-SPHVDITISA-N	InChI=1S/C22H32N2O/c1-21-9-7-15(25)11-14(21)3-4-16-17-5-6-19(20-12-23-13-24-20)22(17,2)10-8-18(16)21/h3,12-13,15-19,25H,4-11H2,1-2H3,(H,23,24)/t15-,16-,17-,18-,19+,21-,22-/m0/s1				cas	6626-60-4;	;kegg	C14998;	;formula	C22H32N2O
chebi:132591				phosphatidylcholine P-40:5		309.253	Phosphatidylcholine(P-40:5)	C48H86NO7P	PC(P-40:5)	C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*	GPCho(P-40:5)	PC P-40:5		chebi:17810		formula	C48H86NO7P
chebi:60310				4-nitrophenyl N-acetyl-alpha-D-galactosaminide		p-Nitrophenyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside	C14H18N2O8	OMRLTNCLYHKQCK-RGDJUOJXSA-N	4-nitrophenyl N-acetyl-alpha-D-galactosaminide	InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12+,13-,14+/m1/s1	alpha-D-GalNAc-OC6H4NO2-p	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccc(cc1)[N+]([O-])=O	4-nitrophenyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside	342.30130		chebi:28257		beilstein	1440346;	;cas	23646-68-6;	;pmid	19913595	15864747;	;formula	C14H18N2O8;	;reaxys	1440346
chebi:58274				L-gamma-glutamyl phosphate(2-)		(2S)-2-ammonio-5-oxo-5-(phosphonatooxy)pentanoate	[NH3+][C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O	L-gamma-glutamyl phosphate dianion	C5H8NO7P	225.09330	(2S)-2-azaniumyl-5-oxo-5-(phosphonatooxy)pentanoate	InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/p-2/t3-/m0/s1	PJRXVIJAERNUIP-VKHMYHEASA-L				formula	C5H8NO7P
chebi:71446				3-hydroxyisoheptadecanoyl-CoA(4-)		3-hydroxyisoheptadecanoyl-CoA	C38H64N7O18P3S	3-hydroxy-15-methylpalmitoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-15-methylhexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	3-hydroxyisoheptadecanoyl-coenzyme A(4-)	CC(C)CCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	1031.93700	UXWUSXRGWGOULX-JKWRZQDASA-J	3-hydroxy-15-methylhexadecanoyl-CoA(4-)	InChI=1S/C38H68N7O18P3S/c1-25(2)14-12-10-8-6-5-7-9-11-13-15-26(46)20-29(48)67-19-18-40-28(47)16-17-41-36(51)33(50)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-32(62-64(52,53)54)31(49)37(61-27)45-24-44-30-34(39)42-23-43-35(30)45/h23-27,31-33,37,46,49-50H,5-22H2,1-4H3,(H,40,47)(H,41,51)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-4/t26?,27-,31-,32-,33+,37-/m1/s1	3-hydroxy-15-methylhexadecanoyl-coenzyme A(4-)	3-hydroxy-15-methylpalmitoyl-CoA(4-)		chebi:83139		pmid	18390550;	;formula	C38H64N7O18P3S
chebi:101490				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		C27H33F3N2O5	HZAABOSBDYXUMN-AKAGGGOCSA-N	C1C[C@H]2[C@@H](COC[C@@H](CN2CCC(F)(F)F)O)O[C@@H]1CC(=O)NCC3=CC=C(C=C3)OC4=CC=CC=C4	522.558	InChI=1S/C27H33F3N2O5/c28-27(29,30)12-13-32-16-20(33)17-35-18-25-24(32)11-10-23(37-25)14-26(34)31-15-19-6-8-22(9-7-19)36-21-4-2-1-3-5-21/h1-9,20,23-25,33H,10-18H2,(H,31,34)/t20-,23+,24+,25-/m1/s1		chebi:35618		lincs	LSM-12853;	;formula	C27H33F3N2O5
chebi:27625		chebi:4163	chebi:12316	chebi:42868	chebi:20994		alpha-D-glucosamine 1-phosphate		YMJBYRVFGYXULK-QZABAPFNSA-N	259.15106	InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6-/m1/s1	C6H14NO8P	GLUCOSAMINE 1-PHOSPHATE	2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose	alpha-D-Glucosamine 1-phosphate	D-Glucosamine 1-phosphate	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O	2-amino-2-deoxy-alpha-D-glucopyranose 1-(dihydrogen phosphate)				beilstein	22947;	;pdbechem	GP1;	;kegg	C06156;	;formula	C6H14NO8P;	;cas	2152-75-2;	;drugbank	DB03111;	;knapsack	C00019579
chebi:126041				1-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea		590.668	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	NGRSXEMLDRQNMH-QPPRZBLKSA-N	C32H38N4O7	InChI=1S/C32H38N4O7/c1-20-15-36(21(2)18-37)31(38)26-14-24(34-32(39)33-23-6-9-25(40-4)10-7-23)8-12-27(26)43-30(20)17-35(3)16-22-5-11-28-29(13-22)42-19-41-28/h5-14,20-21,30,37H,15-19H2,1-4H3,(H2,33,34,39)/t20-,21+,30+/m1/s1				lincs	LSM-37608;	;formula	C32H38N4O7
chebi:6364				laminarin		C12H22O11(C6H10O5)n	Laminarin	algal beta-1,3-glucan	Laminaran				wikipedia	Laminarin;	;kegg	C00771;	;formula	C12H22O11(C6H10O5)n;	;cas	9008-22-4;	;reaxys	8187226	10330714;	;pmid	25443973	24131869	24726062	20096763	24502994	24765209	20599236	25147183	25266890	24413558	24337571	24274485;	;metacyc	CPD-3602
chebi:58099				dTDP-6-deoxy-L-talose(2-)		C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O	InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,11+,12+,13+,15?/m0/s1	C16H24N2O15P2	dTDP-6-deoxy-L-talose dianion	546.31370	thymidine 5'-[3-(6-deoxy-L-talopyranosyl) diphosphate]	ZOSQFDVXNQFKBY-QUZYTLNHSA-L				formula	C16H24N2O15P2
chebi:45008				(2S,3S,4R,5R)-2-(4-aminophenyl)-5-hydroxymethylpyrrolidine-3,4-diol		(2S,3S,4R,5R)-2-(4-aminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol	Nc1ccc(cc1)[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O	SQENVZNKXLCDLF-YTWAJWBKSA-N	224.25642	C11H16N2O3	InChI=1S/C11H16N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2/t8-,9+,10-,11+/m1/s1				pdbechem	PIR;	;reaxys	7708917;	;formula	C11H16N2O3
chebi:109658				6-methoxy-N-(thiophen-2-ylmethyl)-2-furo[2,3-b]quinolinecarboxamide		COC1=CC2=CC3=C(N=C2C=C1)OC(=C3)C(=O)NCC4=CC=CS4	InChI=1S/C18H14N2O3S/c1-22-13-4-5-15-11(8-13)7-12-9-16(23-18(12)20-15)17(21)19-10-14-3-2-6-24-14/h2-9H,10H2,1H3,(H,19,21)	338.382	UBKVGMKTRIFDBG-UHFFFAOYSA-N	C18H14N2O3S				lincs	LSM-21086;	;formula	C18H14N2O3S
chebi:62020				[8)-alpha-Neu5Pr-(2->]14		InChI=1S/C168H268N14O113/c1-15-85(212)169-99-57(197)29-155(268,141(240)241)282-128(99)114(227)72(44-184)269-157(143(244)245)31-59(199)101(171-87(214)17-3)130(284-157)116(229)74(46-186)271-159(145(248)249)33-61(201)103(173-89(216)19-5)132(286-159)118(231)76(48-188)273-161(147(252)253)35-63(203)105(175-91(218)21-7)134(288-161)120(233)78(50-190)275-163(149(256)257)37-65(205)107(177-93(220)23-9)136(290-163)122(235)80(52-192)277-165(151(260)261)39-67(207)109(179-95(222)25-11)138(292-165)124(237)82(54-194)279-167(153(264)265)41-69(209)111(181-97(224)27-13)140(294-167)126(239)84(56-196)281-168(154(266)267)42-70(210)112(182-98(225)28-14)139(295-168)125(238)83(55-195)280-166(152(262)263)40-68(208)110(180-96(223)26-12)137(293-166)123(236)81(53-193)278-164(150(258)259)38-66(206)108(178-94(221)24-10)135(291-164)121(234)79(51-191)276-162(148(254)255)36-64(204)106(176-92(219)22-8)133(289-162)119(232)77(49-189)274-160(146(250)251)34-62(202)104(174-90(217)20-6)131(287-160)117(230)75(47-187)272-158(144(246)247)32-60(200)102(172-88(215)18-4)129(285-158)115(228)73(45-185)270-156(142(242)243)30-58(198)100(170-86(213)16-2)127(283-156)113(226)71(211)43-183/h57-84,99-140,183-211,226-239,268H,15-56H2,1-14H3,(H,169,212)(H,170,213)(H,171,214)(H,172,215)(H,173,216)(H,174,217)(H,175,218)(H,176,219)(H,177,220)(H,178,221)(H,179,222)(H,180,223)(H,181,224)(H,182,225)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+/m0/s1	4291.95150	FFQWUDUMZUFCHV-JNDQWTBPSA-N	(NeuPr)-14	3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid	[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CC)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O	[alpha-NeuNPr-(2->8)]14	C168H268N14O113	alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr				pmid	9166422;	;formula	C168H268N14O113
chebi:123505				1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propan-2-ylurea		339.431	BEBDRHVABAQOSM-SOUVJXGZSA-N	InChI=1S/C17H29N3O4/c1-12(2)18-17(23)19-14-7-6-13(24-15(14)11-21)10-16(22)20-8-4-3-5-9-20/h6-7,12-15,21H,3-5,8-11H2,1-2H3,(H2,18,19,23)/t13-,14-,15+/m0/s1	C17H29N3O4	CC(C)NC(=O)N[C@H]1C=C[C@H](O[C@@H]1CO)CC(=O)N2CCCCC2				lincs	LSM-34947;	;formula	C17H29N3O4
chebi:73660				Thr-Trp-Asp		L-threonyl-L-tryptophyl-L-aspartic acid	TWD	KHTIUAKJRUIEMA-HOUAVDHOSA-N	C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(O)=O	InChI=1S/C19H24N4O7/c1-9(24)16(20)18(28)22-13(17(27)23-14(19(29)30)7-15(25)26)6-10-8-21-12-5-3-2-4-11(10)12/h2-5,8-9,13-14,16,21,24H,6-7,20H2,1H3,(H,22,28)(H,23,27)(H,25,26)(H,29,30)/t9-,13+,14+,16+/m1/s1	L-Thr-L-Trp-L-Asp	420.41650	C19H24N4O7	T-W-D		chebi:47923		formula	C19H24N4O7
chebi:50280				(R)-lavandulyl diphosphate		(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl trihydrogen diphosphate	InChI=1S/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/t10-/m0/s1	314.20912	LHLLBECTIHFNGQ-JTQLQIEISA-N	CC(=C)[C@H](COP(O)(=O)OP(O)(O)=O)CC=C(C)C	(2R)-5-methyl-2-(1-methylethenyl)hex-4-en-1-yl trihydrogen diphosphate	C10H20O7P2		chebi:50284		kegg	C18052;	;formula	C10H20O7P2
chebi:79934				11beta,17beta-Dihydroxy-12alpha-methylandrost-4-en-3-one		C20H30O3	C[C@H]1[C@H](O)[C@H]2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]2CC[C@H](O)[C@@]12C	InChI=1S/C20H30O3/c1-11-18(23)17-14(15-6-7-16(22)20(11,15)3)5-4-12-10-13(21)8-9-19(12,17)2/h10-11,14-18,22-23H,4-9H2,1-3H3/t11-,14-,15-,16-,17+,18-,19-,20-/m0/s1	318.45040	11beta-Hydroxy-12alpha-methyltestosterone	RYEZPKROXBMJEA-ZNNJTFIOSA-N				kegg	C15434;	;formula	C20H30O3
chebi:90903				asperlicin E		HYHLSEUXMRFVND-AMDXRBSFSA-N	(12aR,17bS,18aS)-17b-hydroxy-13,17b,18,18a-tetrahydro-11H-indolo[3',2':4,5]pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine-5,11(12aH)-dione	C12=C(C(N3[C@H](C=4N1C(C5=C(N4)C=CC=C5)=O)C[C@]6([C@@]3(NC=7C=CC=CC67)[H])O)=O)C=CC=C2	422.436	InChI=1S/C25H18N4O3/c30-22-14-7-1-4-10-17(14)26-21-20-13-25(32)16-9-3-5-11-18(16)27-24(25)29(20)23(31)15-8-2-6-12-19(15)28(21)22/h1-12,20,24,27,32H,13H2/t20-,24+,25-/m0/s1	C25H18N4O3	asperlicin E	(+)-asperlicin E		chebi:35412	chebi:26878		metacyc	CPD-17023;	;cas	93413-05-9;	;pmid	16323862	3417561	23030663	3417562	25180619;	;formula	C25H18N4O3;	;reaxys	23125539
chebi:129802				[(8R,9R,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		WBNOWOOYVTXOTG-CCDWMCETSA-N	C25H31N3O2	COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)CC4=CC=NC=C4	InChI=1S/C25H31N3O2/c1-30-16-4-5-20-6-8-22(9-7-20)25-23-18-27(17-21-10-12-26-13-11-21)14-2-3-15-28(23)24(25)19-29/h6-13,23-25,29H,2-3,14-19H2,1H3/t23-,24-,25+/m0/s1	405.533				lincs	LSM-41353;	;formula	C25H31N3O2
chebi:95763				LSM-7142		C25H31FN4O4	DRXNQUOVPOKVMH-GSHUGGBRSA-N	470.537	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)NC3=CC=C(C=C3)F)C)[C@H](C)CO	InChI=1S/C25H31FN4O4/c1-5-6-18-11-21-23(27-12-18)34-22(16(2)13-30(24(21)32)17(3)15-31)14-29(4)25(33)28-20-9-7-19(26)8-10-20/h5-12,16-17,22,31H,13-15H2,1-4H3,(H,28,33)/t16-,17+,22+/m0/s1				lincs	LSM-7142;	;formula	C25H31FN4O4
chebi:102230				(2R,3R,3aS,9bS)-7-(3-fluorophenyl)-3-(hydroxymethyl)-6-oxo-1-[oxo(2-pyridinyl)methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid		C1[C@@H]2[C@H]([C@@H](N([C@@H]2C3=CC=C(C(=O)N31)C4=CC(=CC=C4)F)C(=O)C5=CC=CC=N5)C(=O)O)CO	PPTZIPDIUOVGPF-SGLNWRHMSA-N	C24H20FN3O5	449.432	InChI=1S/C24H20FN3O5/c25-14-5-3-4-13(10-14)15-7-8-19-20-16(11-27(19)22(15)30)17(12-29)21(24(32)33)28(20)23(31)18-6-1-2-9-26-18/h1-10,16-17,20-21,29H,11-12H2,(H,32,33)/t16-,17-,20+,21-/m1/s1		chebi:51569		lincs	LSM-13586;	;formula	C24H20FN3O5
chebi:129989				[(3aR,4S,9bR)-8-(2-fluorophenyl)-5-methyl-1-(3-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		CC1=CC(=CC=C1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CC=CC=C5F)N([C@@H]3CO)C	RVAJSSWYGUKEHO-LPPUWEFUSA-N	466.570	C26H27FN2O3S	InChI=1S/C26H27FN2O3S/c1-17-6-5-7-19(14-17)33(31,32)29-13-12-21-25(16-30)28(2)24-11-10-18(15-22(24)26(21)29)20-8-3-4-9-23(20)27/h3-11,14-15,21,25-26,30H,12-13,16H2,1-2H3/t21-,25-,26-/m1/s1				lincs	LSM-41540;	;formula	C26H27FN2O3S
chebi:104726				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		561.735	SKZBTEBCBLPBIZ-HIAVRWOZSA-N	C29H43N3O6S	InChI=1S/C29H43N3O6S/c1-20-9-12-25(13-10-20)39(35,36)31-24-11-14-27-26(16-24)29(34)32(22(3)19-33)18-21(2)28(17-30-5)37-15-7-6-8-23(4)38-27/h9-14,16,21-23,28,30-31,33H,6-8,15,17-19H2,1-5H3/t21-,22-,23+,28+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-16089;	;formula	C29H43N3O6S
chebi:55443				N-(p-hydroxyphenyl)glycine		N-4-hydroxyphenylglycine	p-Hydroxyphenylaminoacetic acid	Glycin	N-(4-hydroxyphenyl)glycine	WRUZLCLJULHLEY-UHFFFAOYSA-N	para-hydroxyphenyl glycine	p-Hydroxyanilinoacetic acid	N-p-hydroxyphenylglycine	OC(=O)CNc1ccc(O)cc1	p-Hydroxyphenyl glycine	4-(Carboxymethylamino)phenol	D,L-(4-hydroxyphenyl)glycine	InChI=1S/C8H9NO3/c10-7-3-1-6(2-4-7)9-5-8(11)12/h1-4,9-10H,5H2,(H,11,12)	Photoglycine	PHPG	p-Hydroxyphenylglycine	C8H9NO3	NPHPG	N-PHPG	167.16200	Hydroxyphenyl glycine		chebi:83925		wikipedia	Glycin;	;cas	122-87-2;	;formula	C8H9NO3;	;beilstein	2096195;	;pmid	7716788	7544181	23758494	14687482;	;reaxys	2096195
chebi:9966				Vernomenin		OLUMHNYQQSDTDB-MVIRXUPPSA-N	InChI=1S/C15H16O5/c1-4-15-5-9-10(7(2)14(18)20-9)12(16)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10+,11+,12-,15+/m0/s1	Vernomenin	276.285	O[C@H]1[C@H]2[C@H](C[C@@]3(COC(=O)C(=C)[C@H]13)C=C)OC(=O)C2=C	C15H16O5		chebi:18946		cas	20107-26-0;	;kegg	C09584;	;knapsack	C00003389;	;formula	C15H16O5
chebi:74318				(16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexaenoyl-CoA(4-)		C55H84N7O18P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriconta-16,19,22,25,28,31-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	(16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexaenoyl-coenzyme A(4-)	3-oxo-C34:6(omega-3)-CoA(4-)	1256.27800	3-oxo-(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4-)	(16Z,19Z,22Z,25Z,28Z,31Z)-3-ketotetratriacontahexaenoyl-coenzyme A(4-)	(16Z,19Z,22Z,25Z,28Z,31Z)-3-ketotetratriacontahexaenoyl-CoA(4-)	3-oxo-all-cis-(omega-3)-tetratriacontahexaenoyl-CoA(4-)	3-keto-(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4-)	InChI=1S/C55H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,41-42,44,48-50,54,66-67H,4,7,10,13,16,19,22-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t44-,48-,49-,50+,54-/m1/s1	DSDSWZHOYIWIQK-MPCBISQCSA-J	3-oxo-(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:84948	chebi:57347		formula	C55H84N7O18P3S
chebi:99707				N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C19H31N5O5/c1-12-18(13(2)29-23-12)22-19(27)21-15-7-6-14(28-16(15)11-25)10-17(26)20-8-5-9-24(3)4/h6-7,14-16,25H,5,8-11H2,1-4H3,(H,20,26)(H2,21,22,27)/t14-,15-,16+/m0/s1	C19H31N5O5	IXKFMJFBYVYICU-HRCADAONSA-N	409.481	CC1=C(C(=NO1)C)NC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCCCN(C)C				lincs	LSM-11086;	;formula	C19H31N5O5
chebi:66349				Variecolin		InChI=1S/C25H36O2/c1-15(2)18-8-9-24(4)10-11-25(5)13-19-16(3)12-21(27)22(19)17(14-26)6-7-20(25)23(18)24/h6,14,16,18-20,22-23H,1,7-13H2,2-5H3/b17-6-/t16-,18+,19-,20-,22-,23-,24-,25+/m0/s1	XAYQASOMEVLRKN-NOJNFTMQSA-N	[H][C@@]12C[C@@]3(C)CC[C@]4(C)CC[C@H](C(C)=C)[C@@]4([H])[C@]3([H])C\\C=C(C=O)/[C@]1([H])C(=O)C[C@@H]2C	Cyclopenta[4,5]cyclooct[1,2-e]indene-8-carboxaldehyde, 1,2,2a,3,4,5,5a,5b,6,8a,9,10,11,11a,12,12a-hexadecahydro-2a,11,12a-trimethyl-5-(1-methylethenyl)-9-oxo-, (2aS,5S,5aS,5bS,8aR,11S,11aS,12aR)-	C25H36O2	368.55210		chebi:51688		pmid	11045446;	;formula	C25H36O2
chebi:70699				1-(4-hydroxyphenyl)-7-phenyl-(6E)-hept-6-en-3-one		(6E)-1-(4-hydroxyphenyl)-7-phenylhept-6-en-3-one	C19H20O2	InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2/b8-4+	HLXPZGZUVCDNGK-XBXARRHUSA-N	Oc1ccc(CCC(=O)CC\\C=C\\c2ccccc2)cc1	280.36090		chebi:17087		reaxys	18603436;	;formula	C19H20O2
chebi:66649				macluraxanthone B		396.43310	2-(1,1-dimethyl-allyl)-1,3,6,7-tetrahydroxy-4-(3-methyl-but-2-enyl)-xanthen-9-one	C23H24O6	QFYDCUMYVXSZFJ-UHFFFAOYSA-N	InChI=1S/C23H24O6/c1-6-23(4,5)18-20(27)12(8-7-11(2)3)22-17(21(18)28)19(26)13-9-14(24)15(25)10-16(13)29-22/h6-7,9-10,24-25,27-28H,1,8H2,2-5H3	1,3,6,7-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-4-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one	CC(C)=CCc1c(O)c(c(O)c2c1oc1cc(O)c(O)cc1c2=O)C(C)(C)C=C		chebi:51149		pmid	15051062	15787460	15742807	17191926	11087602;	;formula	C23H24O6;	;reaxys	8735076
chebi:79925				Estra-1,3,5(10)-triene-3,17beta-diol 3-phosphate		352.36190	InChI=1S/C18H25O5P/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H2,20,21,22)/t14-,15-,16+,17+,18+/m1/s1	Estra-1,3,5(10)-triene-3,17beta-diol 3-(dihydrogen phosphate)	HRGSZQQJTWZVHP-ZBRFXRBCSA-N	17beta-Estradiol 3-phosphate	C[C@]12CC[C@H]3[C@@H](CCc4cc(OP(O)(O)=O)ccc34)[C@@H]1CC[C@@H]2O	C18H25O5P				kegg	C15424;	;formula	C18H25O5P
chebi:68848				gamma-Glu-Val		InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-7(13)4-3-6(11)9(14)15/h5-6,8H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t6-,8-/m0/s1	L-gamma-glutamyl-L-valine	gamma-Glutamylvaline	(2S)-2-amino-5-{[(1S)-1-carboxy-2-methylpropyl]amino}-5-oxopentanoic acid	C10H18N2O5	L-gamma-Glu-L-Val	CC(C)[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O	246.26030	AQAKHZVPOOGUCK-XPUUQOCRSA-N		chebi:24323		hmdb	HMDB11172;	;pmid	22770225;	;formula	C10H18N2O5;	;reaxys	1714841
chebi:123404				1-(4,6-dimethyl-2-pyrimidinyl)-4-piperidinecarboxylic acid		C12H17N3O2	CC1=CC(=NC(=N1)N2CCC(CC2)C(=O)O)C	235.283	InChI=1S/C12H17N3O2/c1-8-7-9(2)14-12(13-8)15-5-3-10(4-6-15)11(16)17/h7,10H,3-6H2,1-2H3,(H,16,17)	HKGJIAQYOSHPHU-UHFFFAOYSA-N		chebi:33575		lincs	LSM-34846;	;formula	C12H17N3O2
chebi:100286				N-[(2R,3S,6R)-6-[2-(cyclobutylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		RGLUKSSVDYQFDC-IHRRRGAJSA-N	C16H24N2O4	308.373	C1CC(C1)NC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3CC3	InChI=1S/C16H24N2O4/c19-9-14-13(18-16(21)10-4-5-10)7-6-12(22-14)8-15(20)17-11-2-1-3-11/h6-7,10-14,19H,1-5,8-9H2,(H,17,20)(H,18,21)/t12-,13-,14-/m0/s1				lincs	LSM-11661;	;formula	C16H24N2O4
chebi:132033				triacylglycerol 55:3		C(C(OC(*)=O)COC(=O)*)OC(=O)*	899.461	C58H106O6	TG(55:3)	TAG 55:3		chebi:17855		formula	C58H106O6
chebi:28717		chebi:7681	chebi:21951		O-decanoyl-L-carnitine		315.449	L-decanoylcarnitine	InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3/t15-/m1/s1	LZOSYCMHQXPBFU-OAHLLOKOSA-N	O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(CCCCCCCCC)=O	(3R)-3-(decanoyloxy)-4-(trimethylazaniumyl)butanoate	O-decanoyl-R-carnitine	C17H33NO4	O-decanoyl-(R)-carnitine		chebi:68830	chebi:75659	chebi:133445		kegg	C03299;	;reaxys	4145305;	;pmid	11420183	23078175	12385891;	;formula	C17H33NO4;	;lipid_maps_instance	LMFA07070006
chebi:63337				aldehydo-paratose		rel-(2R,4S,5R)-2,4,5-trihydroxyhexanal	3,6-dideoxy-ribo-hexose		chebi:63336		formula	
chebi:101452				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		484.499	InChI=1S/C25H28N2O8/c1-31-12-24(30)27-15-3-5-19-17(7-15)18-8-16(34-22(11-28)25(18)35-19)9-23(29)26-10-14-2-4-20-21(6-14)33-13-32-20/h2-7,16,18,22,25,28H,8-13H2,1H3,(H,26,29)(H,27,30)/t16-,18-,22-,25+/m0/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC5=C(C=C4)OCO5	ZGEAGHWTKPKCOK-ZRIJYVCPSA-N	C25H28N2O8				lincs	LSM-12815;	;formula	C25H28N2O8
chebi:48742				3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid		3alpha,7alpha,12alpha,24xi-tetrahydroxy-5beta-cholestan-26-oic acid	FAYYTQMQTAKHRM-QDVPYJSNSA-N	3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoic acid	466.65054	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C(O)=O	InChI=1S/C27H46O6/c1-14(5-8-21(29)15(2)25(32)33)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14-,15?,16+,17-,18-,19+,20+,21?,22-,23+,24+,26+,27-/m1/s1	3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid	C27H46O6		chebi:36835	chebi:35868		reaxys	5774876;	;formula	C27H46O6;	;lipid_maps_instance	LMST04030067
chebi:133600				1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine		PE(18:0/18:2(9Z,12Z))	PE(18:0/18:2w6)	PE(18:0/18:2n6)	Phosphatidylethanolamine(18:0/18:2w6)	Phosphatidylethanolamine(36:2)	744.035	C(CCCCCCCCCC)CCCCCCC(=O)OC[C@H](COP(=O)(OCCN)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC	(21R)-27-amino-24-hydroxy-18,24-dioxo-19,23,25-trioxa-24lambda(5)-phosphaheptacosan-21-yl (9Z,12Z)-octadeca-9,12-dienoate	GPE(18:0/18:2)	1-stearoyl-2-linoleoyl-GPE	C41H78NO8P	PE(36:2)	GPE(18:0/18:2(9Z,12Z))	InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,39H,3-11,13,15-17,19,21-38,42H2,1-2H3,(H,45,46)/b14-12-,20-18-/t39-/m1/s1	PE(18:0/18:2)	YDTWOEYVDRKKCR-KNERPIHHSA-N	Phosphatidylethanolamine(18:0/18:2)	1-octadecanoyl-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphoethanolamine	Phosphatidylethanolamine(18:0/18:2n6)		chebi:64674		hmdb	HMDB08994;	;reaxys	6089408;	;formula	C41H78NO8P;	;lipid_maps_instance	LMGP02010044
chebi:8251				piscerythramine		451.51160	InChI=1S/C26H29NO6/c1-13(2)6-8-16-21(17(9-7-14(3)4)26(32-5)23(27)25(16)31)18-12-33-20-11-15(28)10-19(29)22(20)24(18)30/h6-7,10-12,28-29,31H,8-9,27H2,1-5H3	FZVQFYVMVHEMPU-UHFFFAOYSA-N	C26H29NO6	3-[4-amino-3-hydroxy-5-methoxy-2,6-bis(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one	COc1c(N)c(O)c(CC=C(C)C)c(c1CC=C(C)C)-c1coc2cc(O)cc(O)c2c1=O		chebi:38756	chebi:38755		kegg	C10518;	;formula	C26H29NO6;	;lipid_maps_instance	LMPK12050157;	;cas	132923-36-5;	;reaxys	4339243;	;knapsack	C00002561
chebi:40309				5-\{4-[(3,5-difluorobenzyl)amino]phenyl\}-6-ethylpyrimidine-2,4-diamine		5-{4-[(3,5-difluorobenzyl)amino]phenyl}-6-ethylpyrimidine-2,4-diamine	C19H19F2N5	355.38467	5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE				pdbechem	7IG;	;formula	C19H19F2N5
chebi:17925		chebi:42802	chebi:22386	chebi:12318	chebi:40557	chebi:10242		alpha-D-glucose		alpha-D-glucose	alpha-D-glucopyranose	alpha-D-Glucose	180.15588	OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	C6H12O6	WQZGKKKJIJFFOK-DVKNGEFBSA-N	ALPHA-D-GLUCOSE	alpha-dextrose	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1	alpha-D-Glc		chebi:4167		beilstein	1281608	5730158;	;pdbechem	GLC	AGC;	;kegg	C00267;	;formula	C6H12O6;	;gmelin	329225;	;cas	492-62-6;	;pmid	19443021	25568069;	;knapsack	C00001122
chebi:96334				(2R)-2-[(4S,5R)-8-(3-methoxyprop-1-ynyl)-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		487.614	XQGYHBQFJUCHTM-ROKPMTFOSA-N	InChI=1S/C25H33N3O5S/c1-19-15-28(20(2)18-29)34(30,31)25-11-10-21(8-7-13-32-4)14-23(25)33-24(19)17-27(3)16-22-9-5-6-12-26-22/h5-6,9-12,14,19-20,24,29H,13,15-18H2,1-4H3/t19-,20+,24-/m0/s1	C25H33N3O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@H]1CN(C)CC3=CC=CC=N3)[C@H](C)CO				lincs	LSM-7713;	;formula	C25H33N3O5S
chebi:104553				N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		TVGROYRLGTWDMS-JLHGSKIFSA-N	InChI=1S/C24H37N3O5/c1-16-13-26(3)17(2)15-32-21-12-19(25-23(28)18-8-10-31-11-9-18)6-7-20(21)24(29)27(4)14-22(16)30-5/h6-7,12,16-18,22H,8-11,13-15H2,1-5H3,(H,25,28)/t16-,17+,22+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C	C24H37N3O5	447.569		chebi:24995		lincs	LSM-15917;	;formula	C24H37N3O5
chebi:31456				Daunorubicin hydrochloride		C27H29NO10.HCl	Daunorubicin hydrochloride				cas	23541-50-6;	;kegg	D01264;	;formula	C27H29NO10.HCl
chebi:123159				1-[(3,4-dimethoxyphenyl)methylideneamino]-3-thiophen-2-ylsulfonyl-2-pyrrolo[3,2-b]quinoxalinamine		JJXANODGAGQYSU-UHFFFAOYSA-N	493.561	InChI=1S/C23H19N5O4S2/c1-31-17-10-9-14(12-18(17)32-2)13-25-28-22(24)21(34(29,30)19-8-5-11-33-19)20-23(28)27-16-7-4-3-6-15(16)26-20/h3-13H,24H2,1-2H3	COC1=C(C=C(C=C1)C=NN2C(=C(C3=NC4=CC=CC=C4N=C32)S(=O)(=O)C5=CC=CS5)N)OC	C23H19N5O4S2				lincs	LSM-34601;	;formula	C23H19N5O4S2
chebi:116884				4-methoxy-N-(3-methylbutyl)-3-(4-morpholinylsulfonyl)benzamide		C17H26N2O5S	KSMBCWURLSZHNG-UHFFFAOYSA-N	370.465	InChI=1S/C17H26N2O5S/c1-13(2)6-7-18-17(20)14-4-5-15(23-3)16(12-14)25(21,22)19-8-10-24-11-9-19/h4-5,12-13H,6-11H2,1-3H3,(H,18,20)	CC(C)CCNC(=O)C1=CC(=C(C=C1)OC)S(=O)(=O)N2CCOCC2		chebi:35358		lincs	LSM-28335;	;formula	C17H26N2O5S
chebi:104780				N-[(3S,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3	XXBVUIDNUVBELT-YENKVUBUSA-N	616.876	InChI=1S/C35H60N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h17-18,21,26-29,33,40H,7-16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27+,28-,33-/m0/s1	C35H60N4O5		chebi:24995		lincs	LSM-16143;	;formula	C35H60N4O5
chebi:8832				Rhododendrin		Rhododendrin	C[C@H](CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C16H24O7/c1-9(2-3-10-4-6-11(18)7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,9,12-21H,2-3,8H2,1H3/t9-,12-,13-,14+,15-,16-/m1/s1	C16H24O7	328.358	KLLYDTMVSVIJEH-YYMOATHLSA-N				cas	497-78-9;	;kegg	C09965;	;knapsack	C00003014;	;formula	C16H24O7
chebi:123707				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	InChI=1S/C27H36N4O4/c1-18-14-31(19(2)17-32)26(33)13-22-12-23(29-27(34)21-4-5-21)6-7-24(22)35-25(18)16-30(3)15-20-8-10-28-11-9-20/h6-12,18-19,21,25,32H,4-5,13-17H2,1-3H3,(H,29,34)/t18-,19-,25-/m1/s1	TULYPDHKYFINOR-MPCDZSKCSA-N	480.600	C27H36N4O4				lincs	LSM-35149;	;formula	C27H36N4O4
chebi:120541				N-[(4-nitrophenyl)methylideneamino]-2-(10-phenothiazinyl)acetamide		YBXHHZVHHDHTOD-UHFFFAOYSA-N	C1=CC=C2C(=C1)N(C3=CC=CC=C3S2)CC(=O)NN=CC4=CC=C(C=C4)[N+](=O)[O-]	C21H16N4O3S	InChI=1S/C21H16N4O3S/c26-21(23-22-13-15-9-11-16(12-10-15)25(27)28)14-24-17-5-1-3-7-19(17)29-20-8-4-2-6-18(20)24/h1-13H,14H2,(H,23,26)	404.444				lincs	LSM-31984;	;formula	C21H16N4O3S
chebi:102382				2-[(3R,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-thiazolyl)acetamide		InChI=1S/C14H21N3O4S/c18-9-6-16-11-2-1-10(21-12(11)8-20-7-9)5-13(19)17-14-15-3-4-22-14/h3-4,9-12,16,18H,1-2,5-8H2,(H,15,17,19)/t9-,10-,11+,12-/m1/s1	C14H21N3O4S	C1C[C@H]2[C@@H](COC[C@@H](CN2)O)O[C@H]1CC(=O)NC3=NC=CS3	327.401	LPUMVFGYOYFXDR-WISYIIOYSA-N				lincs	LSM-13733;	;formula	C14H21N3O4S
chebi:38649				2,2-dimethylbutyric acid		2,2-dimethylbutanoic acid	C6H12O2	InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)	2,2-dimethylbutyric acid	CCC(C)(C)C(O)=O	alpha,alpha-dimethylbutyric acid	116.15828	DMB	alpha,alpha-dimethylbutanoic acid	VUAXHMVRKOTJKP-UHFFFAOYSA-N		chebi:38648		beilstein	1720666;	;gmelin	1216794;	;formula	C6H12O2;	;lipid_maps_instance	LMFA01020078;	;cas	595-37-9;	;pmid	20712788	18155649	1814736
chebi:82651				biotinylated alpha-gal		biotinylated alpha-gal	ZZSHUMJRIIAQJB-XNWSPWSJSA-N	InChI=1S/C39H67N5O19S/c1-18(48)42-27-30(53)34(62-38-33(56)35(29(52)21(15-46)60-38)63-37-32(55)31(54)28(51)20(14-45)59-37)22(16-47)61-36(27)58-13-7-12-41-24(49)9-3-2-6-11-40-25(50)10-5-4-8-23-26-19(17-64-23)43-39(57)44-26/h19-23,26-38,45-47,51-56H,2-17H2,1H3,(H,40,50)(H,41,49)(H,42,48)(H2,43,44,57)/t19-,20+,21+,22+,23-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36?,37+,38-/m0/s1	N-(3-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl]oxy}propyl)-6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanamide	942.03600	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)OC1OCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	C39H67N5O19S		chebi:51570		pmid	24750173;	;formula	C39H67N5O19S
chebi:84283				bis(2-methylundecan-2-yl) disulfide		di-tert-dodecyl disulfide	402.78400	InChI=1S/C24H50S2/c1-7-9-11-13-15-17-19-21-23(3,4)25-26-24(5,6)22-20-18-16-14-12-10-8-2/h7-22H2,1-6H3	bis(2-methylundecan-2-yl) disulfide	LEDIWWJKWAMGLD-UHFFFAOYSA-N	C24H50S2	ditertiarydodecyldisulfide	2-methyl-2-[(2-methylundecan-2-yl)disulfanyl]undecane	CCCCCCCCCC(C)(C)SSC(C)(C)CCCCCCCCC		chebi:35489		reaxys	9154795;	;formula	C24H50S2
chebi:131042				(6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		389.266	InChI=1S/C14H17BrN2O4S/c1-22(20,21)16-6-11-14(9-2-4-10(15)5-3-9)12(8-18)17(11)13(19)7-16/h2-5,11-12,14,18H,6-8H2,1H3/t11-,12+,14-/m1/s1	CWJBQADCDQSGJH-MBNYWOFBSA-N	CS(=O)(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br	C14H17BrN2O4S				lincs	LSM-42590;	;formula	C14H17BrN2O4S
chebi:84051				resveratrol disulfate		resveratrol-disulfates	388.37000	C14H12O9S2	resveratrol-disulfate	resveratrol disulfates		chebi:37919		formula	C14H12O9S2
chebi:84656				alpha-Neu5Ac-(2->3)-beta-D-Gal(1->3)beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer(d18:1/18:0)		[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)NC(=O)C)O[C@]5(O[C@]([C@H](NC(=O)C)[C@H](C5)O)([C@@H]([C@H](O)CO)O)[H])C(=O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)O)O	InChI=1S/C84H148N4O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(103)88-48(49(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-116-78-67(109)66(108)70(56(42-93)119-78)121-80-69(111)76(127-84(82(114)115)37-51(100)60(86-46(4)96)74(125-84)63(105)53(102)39-90)71(57(43-94)120-80)122-77-61(87-47(5)97)72(64(106)54(40-91)117-77)123-79-68(110)75(65(107)55(41-92)118-79)126-83(81(112)113)36-50(99)59(85-45(3)95)73(124-83)62(104)52(101)38-89/h32,34,48-57,59-80,89-94,98-102,104-111H,6-31,33,35-44H2,1-5H3,(H,85,95)(H,86,96)(H,87,97)(H,88,103)(H,112,113)(H,114,115)/b34-32+/t48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71-,72+,73+,74+,75-,76+,77-,78+,79-,80-,83-,84-/m0/s1	(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranoside	RXIWRIRPTSKUTD-BFJDPXHSSA-N	C84H148N4O39	1838.081	GD1-d18:1/18:0		chebi:36542		formula	C84H148N4O39;	;lipid_maps_instance	LMSP0601AS02
chebi:122425				4-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		413.443	C22H24FN3O4	PELUPFPZEXCELD-SLFFLAALSA-N	C1=C[C@@H]([C@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F	InChI=1S/C22H24FN3O4/c23-17-3-1-16(2-4-17)22(29)26-19-6-5-18(30-20(19)14-27)13-21(28)25-12-9-15-7-10-24-11-8-15/h1-8,10-11,18-20,27H,9,12-14H2,(H,25,28)(H,26,29)/t18-,19-,20+/m0/s1				lincs	LSM-33868;	;formula	C22H24FN3O4
chebi:30153				trihydridoborate(.1-)		BH3(.-)	boranuidyl	RAGFTAWPNNEELE-UHFFFAOYSA-N	borane anion	[H][B-]([H])[H]	trihydridoborate(.1-)	BH3	[BH3](.-)	13.83482	InChI=1S/BH3/h1H3/q-1				cas	34518-80-4;	;gmelin	45;	;formula	BH3
chebi:102887				2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyridin-4-ylethyl)acetamide		349.425	C1C[C@H]2[C@@H](COC[C@H](CN2)O)O[C@H]1CC(=O)NCCC3=CC=NC=C3	RNNHPDFMCSWFHC-VVLHAWIVSA-N	C18H27N3O4	InChI=1S/C18H27N3O4/c22-14-10-21-16-2-1-15(25-17(16)12-24-11-14)9-18(23)20-8-5-13-3-6-19-7-4-13/h3-4,6-7,14-17,21-22H,1-2,5,8-12H2,(H,20,23)/t14-,15+,16-,17+/m0/s1				lincs	LSM-14233;	;formula	C18H27N3O4
chebi:94517				N-[1,1,1,3,3,3-hexafluoro-2-(2-pyridinylmethylamino)propan-2-yl]-3-pyridinecarboxamide		C15H12F6N4O	378.273	C1=CC=NC(=C1)CNC(C(F)(F)F)(C(F)(F)F)NC(=O)C2=CN=CC=C2	InChI=1S/C15H12F6N4O/c16-14(17,18)13(15(19,20)21,24-9-11-5-1-2-7-23-11)25-12(26)10-4-3-6-22-8-10/h1-8,24H,9H2,(H,25,26)	WYPFLPTXLQEBSV-UHFFFAOYSA-N		chebi:25529		lincs	LSM-5322;	;formula	C15H12F6N4O
chebi:27038				trans-1,2-dihydrophenanthrene-1,2-diol		trans-1,2-dihydrodiolphenanthrene	C14H12O2	rel-(1R,2R)-1,2-dihydrophenanthrene-1,2-diol	phenanthrene-trans-1,2-dihydrodiol	trans-1,2-dihydroxy-1,2-dihydrophenanthrene	trans-1,2-dihydro-1,2-dihydroxyphenanthrene		chebi:37475		beilstein	3950919;	;um-bbd_compid	c0497;	;formula	C14H12O2
chebi:121748				4-[2-(1,3-dioxo-2-benzo[de]isoquinolinyl)ethyl]-N-(4-methylphenyl)-1-piperazinecarbothioamide		C26H26N4O2S	InChI=1S/C26H26N4O2S/c1-18-8-10-20(11-9-18)27-26(33)29-15-12-28(13-16-29)14-17-30-24(31)21-6-2-4-19-5-3-7-22(23(19)21)25(30)32/h2-11H,12-17H2,1H3,(H,27,33)	458.577	CC1=CC=C(C=C1)NC(=S)N2CCN(CC2)CCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O	MVWVZBVKGFTXOW-UHFFFAOYSA-N				lincs	LSM-33191;	;formula	C26H26N4O2S
chebi:62157				alpha-L-Rhap-(1->4)-D-ribitol-5-phosphate		4-O-(alpha-L-rhamnopyranosyl)-5-O-phosphono-D-ribitol	alpha-L-Rha-(1->4)-D-ribitol-5-phosphate	6-deoxy-alpha-L-mannopyranosyl-(1->4)-5-O-phosphono-D-ribitol	C[C@@H]1O[C@@H](O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]1O	LGIBBNHSMMNNOH-WFSGIGAVSA-N	alpha-L-rhamnopyranosyl-(1->4)-5-O-phosphono-D-ribitol	C11H23O12P	378.26690	alpha-L-rhamnosyl-(1->4)-D-ribitol-5-phosphate	InChI=1S/C11H23O12P/c1-4-7(14)9(16)10(17)11(22-4)23-6(3-21-24(18,19)20)8(15)5(13)2-12/h4-17H,2-3H2,1H3,(H2,18,19,20)/t4-,5-,6+,7-,8-,9+,10+,11-/m0/s1	4-O-(6-deoxy-alpha-L-mannopyranosyl)-5-O-phosphono-D-ribitol				pmid	11159969;	;formula	C11H23O12P
chebi:118445				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		395.452	InChI=1S/C22H25N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-11,13,15,18-20,26H,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18-,19-,20-/m0/s1	C22H25N3O4	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3	OQCXBRWJDZLXCP-KNTRFNDTSA-N		chebi:25529		lincs	LSM-29894;	;formula	C22H25N3O4
chebi:26457				1-pyrrolinecarboxylate		1-pyrrolinecarboxylates	C5H6NO2		chebi:35757		formula	C5H6NO2
chebi:37706				beta-L-gulose		InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6-/m0/s1	180.15588	C6H12O6	OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	beta-L-gulopyranose	WQZGKKKJIJFFOK-GNFDWLABSA-N		chebi:37704		beilstein	1907366;	;formula	C6H12O6
chebi:69234				caerulomycinonitrile		InChI=1S/C12H9N3O/c1-16-10-6-9(8-13)15-12(7-10)11-4-2-3-5-14-11/h2-7H,1H3	COc1cc(nc(c1)-c1ccccn1)C#N	211.21940	C12H9N3O	4-methoxy-2,2'-bipyridine-6-carbonitrile	UEBDZDZLEVYUEC-UHFFFAOYSA-N		chebi:18379	chebi:35618		pmid	21770434;	;formula	C12H9N3O;	;reaxys	521868
chebi:120022				1-[2-(2-amino-3-cyano-1-pyrrolo[3,2-b]quinoxalinyl)ethyl]-3-phenylurea		InChI=1S/C20H17N7O/c21-12-14-17-19(26-16-9-5-4-8-15(16)25-17)27(18(14)22)11-10-23-20(28)24-13-6-2-1-3-7-13/h1-9H,10-11,22H2,(H2,23,24,28)	371.396	C1=CC=C(C=C1)NC(=O)NCCN2C(=C(C3=NC4=CC=CC=C4N=C32)C#N)N	NRSOPYNZUNZZCK-UHFFFAOYSA-N	C20H17N7O				lincs	LSM-31465;	;formula	C20H17N7O
chebi:94547				LSM-5387		LBOJYSIDWZQNJS-JKSUJKDBSA-N	C16H15N	InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m0/s1	221.298	C[C@]12C3=CC=CC=C3C[C@H](N1)C4=CC=CC=C24				lincs	LSM-5387;	;formula	C16H15N
chebi:7752				Oligomycin C		Oligomycin C	CC[C@H]1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)[C@H](C)[C@@H](OC(=O)\\C=C\\[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@H](O)[C@@H](C)C\\C=C\\C=C\\1)[C@H]2C	C45H74O10	InChI=1S/C45H74O10/c1-12-35-17-15-13-14-16-26(3)39(48)30(7)41(50)32(9)43(52)33(10)42(51)31(8)40(49)27(4)18-21-38(47)53-44-29(6)36(20-19-35)54-45(34(44)11)23-22-25(2)37(55-45)24-28(5)46/h13-15,17-18,21,25-37,39-40,43-44,46,48-49,52H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26+,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,39-,40+,43-,44+,45-/m1/s1	775.065	CMMLZMMKTYEOKV-JEKNLLRFSA-N		chebi:25675	chebi:25106		cas	11052-72-5;	;kegg	C11313;	;formula	C45H74O10
chebi:119619				N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide		C28H35N3O6S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	InChI=1S/C28H35N3O6S/c1-20-17-31(21(2)19-32)38(34,35)27-7-6-23(5-4-22-8-12-29-13-9-22)16-25(27)37-26(20)18-30(3)28(33)24-10-14-36-15-11-24/h6-9,12-13,16,20-21,24,26,32H,10-11,14-15,17-19H2,1-3H3/t20-,21-,26-/m0/s1	RQONCHIHFCKYAZ-WOVHNISZSA-N	541.661		chebi:35618		lincs	LSM-31065;	;formula	C28H35N3O6S
chebi:128005				[(1R,2aR,8bR)-1-(hydroxymethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone		DDEWGOFSYXTMLX-YESZJQIVSA-N	C1CCC(CC1)C(=O)N2[C@H]3CNC4=CC=CC=C4[C@H]3[C@@H]2CO	300.396	InChI=1S/C18H24N2O2/c21-11-16-17-13-8-4-5-9-14(13)19-10-15(17)20(16)18(22)12-6-2-1-3-7-12/h4-5,8-9,12,15-17,19,21H,1-3,6-7,10-11H2/t15-,16-,17+/m0/s1	C18H24N2O2				lincs	LSM-39561;	;formula	C18H24N2O2
chebi:72424				phosphatidylcholine 26:1		PC(26:1)	PC 26:1	C34H66NO8P	phosphatidylcholine(26:1)	GPCho(26:1)		chebi:57643		formula	C34H66NO8P
chebi:130441				N-[[(2S,3R)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@H](C)CO	InChI=1S/C28H34FN3O4/c1-18-15-32(19(2)17-33)28(35)24-13-22(20-8-5-4-6-9-20)14-30-26(24)36-25(18)16-31(3)27(34)21-10-7-11-23(29)12-21/h7-8,10-14,18-19,25,33H,4-6,9,15-17H2,1-3H3/t18-,19-,25-/m1/s1	495.587	YQGAKIQJRGADCP-MPCDZSKCSA-N	C28H34FN3O4				lincs	LSM-41990;	;formula	C28H34FN3O4
chebi:112700				6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-(phenylmethyl)-7-triazolo[4,5-d]pyrimidinone		YQSLURYHZBEEKS-UHFFFAOYSA-N	C1CN(CCN1C2=CC=CC=C2)C(=O)CN3C=NC4=C(C3=O)N=NN4CC5=CC=CC=C5	InChI=1S/C23H23N7O2/c31-20(28-13-11-27(12-14-28)19-9-5-2-6-10-19)16-29-17-24-22-21(23(29)32)25-26-30(22)15-18-7-3-1-4-8-18/h1-10,17H,11-16H2	C23H23N7O2	429.475				lincs	LSM-24110;	;formula	C23H23N7O2
chebi:8955				S-Decyl GSH		C20H37N3O6S	InChI=1S/C20H37N3O6S/c1-2-3-4-5-6-7-8-9-12-30-14-16(19(27)22-13-18(25)26)23-17(24)11-10-15(21)20(28)29/h15-16H,2-14,21H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t15-,16-/m0/s1	XAAOGZMKEJNHLW-HOTGVXAUSA-N	S-Decyl glutathione	S-Decyl GSH	CCCCCCCCCCSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	447.591		chebi:16670		kegg	C11303;	;formula	C20H37N3O6S
chebi:93256				5-[[[(4-chloroanilino)-sulfanylidenemethyl]hydrazinylidene]methyl]-1-(2,4-difluorophenyl)-4-pyrazolecarboxylic acid methyl ester		InChI=1S/C19H14ClF2N5O2S/c1-29-18(28)14-9-24-27(16-7-4-12(21)8-15(16)22)17(14)10-23-26-19(30)25-13-5-2-11(20)3-6-13/h2-10H,1H3,(H2,25,26,30)	COC(=O)C1=C(N(N=C1)C2=C(C=C(C=C2)F)F)C=NNC(=S)NC3=CC=C(C=C3)Cl	RSLZFXYZLHFVJD-UHFFFAOYSA-N	C19H14ClF2N5O2S	449.863				lincs	LSM-3599;	;formula	C19H14ClF2N5O2S
chebi:68237				platensimycin methyl ester		455.50030	InChI=1S/C25H29NO7/c1-23(8-7-18(29)26-19-15(27)5-4-14(20(19)30)22(31)32-3)17(28)6-9-25-11-13-10-16(21(23)25)33-24(13,2)12-25/h4-6,9,13,16,21,27,30H,7-8,10-12H2,1-3H3,(H,26,29)/t13-,16+,21+,23-,24+,25+/m1/s1	methyl 3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoate	BLKSEVPCJYYCLH-USZGVGCCSA-N	C25H29NO7	[H][C@]12C[C@@H]3O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(=O)OC)c2O)[C@]31[H]		chebi:36054	chebi:29347	chebi:3992	chebi:37407		pmid	21214253;	;formula	C25H29NO7;	;reaxys	19701471
chebi:101428				2-[(2S,4aS,12aS)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide		InChI=1S/C31H35N3O7S/c1-20-8-12-24(13-9-20)42(37,38)33-22-10-15-28-25(16-22)31(36)34(2)26-14-11-23(41-29(26)19-40-28)17-30(35)32-18-21-6-4-5-7-27(21)39-3/h4-10,12-13,15-16,23,26,29,33H,11,14,17-19H2,1-3H3,(H,32,35)/t23-,26-,29+/m0/s1	CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@H](O4)CC(=O)NCC5=CC=CC=C5OC)N(C3=O)C	GYVRMNXHBKDJFJ-RSRUXJMGSA-N	593.693	C31H35N3O7S		chebi:35358		lincs	LSM-12791;	;formula	C31H35N3O7S
chebi:123342				N-[3-[(5-bromo-3-chloro-6-oxo-1-cyclohexa-2,4-dienylidene)methylamino]phenyl]-2-furancarboxamide		C18H12BrClN2O3	C1=CC(=CC(=C1)NC(=O)C2=CC=CO2)NC=C3C=C(C=C(C3=O)Br)Cl	OJXAGNDWYOBXSU-UHFFFAOYSA-N	InChI=1S/C18H12BrClN2O3/c19-15-8-12(20)7-11(17(15)23)10-21-13-3-1-4-14(9-13)22-18(24)16-5-2-6-25-16/h1-10,21H,(H,22,24)	419.657				lincs	LSM-34785;	;formula	C18H12BrClN2O3
chebi:73247				5alpha-cucurbitane		(4R,5R,9beta)-9,10,14-trimethyl-4,9-cyclo-9,10-secocholestane	C30H54	414.74980	[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@]4([H])[C@@]([H])(CCCC4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)CCCC(C)C	ZYZJWAJOTPNVPI-AUAIAXQGSA-N	InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-16-18-30(8)26-15-14-24-25(13-10-17-27(24,4)5)28(26,6)19-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23-,24-,25-,26-,28+,29-,30+/m1/s1		chebi:73245		formula	C30H54
chebi:98106				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]pyrazine-2-carboxamide		C22H29N5O4	ORFROPTWDCALKP-QEEYODRMSA-N	InChI=1S/C22H29N5O4/c1-14-10-25-15(2)13-31-19-9-16(26-21(28)18-11-23-7-8-24-18)5-6-17(19)22(29)27(3)12-20(14)30-4/h5-9,11,14-15,20,25H,10,12-13H2,1-4H3,(H,26,28)/t14-,15+,20-/m1/s1	427.498	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-9485;	;formula	C22H29N5O4
chebi:67762				Illicidione C		CC(C)(O)[C@H]1C[C@@]2(O)C[C@H](CC=C)C(=O)C(CC3=C4O[C@H](C[C@@]4(O)C[C@H](CC=C)C3=O)C(C)(C)O)=C2O1	516.62310	UPWQUNLKHQUUMH-ZKFBBMPRSA-N	InChI=1S/C29H40O8/c1-7-9-16-12-28(34)14-20(26(3,4)32)36-24(28)18(22(16)30)11-19-23(31)17(10-8-2)13-29(35)15-21(27(5,6)33)37-25(19)29/h7-8,16-17,20-21,32-35H,1-2,9-15H2,3-6H3/t16-,17-,20+,21+,28-,29-/m0/s1	C29H40O8				pmid	21524101;	;formula	C29H40O8
chebi:107372				N-[4-(1H-benzimidazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide		InChI=1S/C20H10F5N3O/c21-14-13(15(22)17(24)18(25)16(14)23)20(29)26-10-7-5-9(6-8-10)19-27-11-3-1-2-4-12(11)28-19/h1-8H,(H,26,29)(H,27,28)	403.306	C20H10F5N3O	C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)NC(=O)C4=C(C(=C(C(=C4F)F)F)F)F	ABRMNMWSRYGJAX-UHFFFAOYSA-N				lincs	LSM-18726;	;formula	C20H10F5N3O
chebi:16640		chebi:12898	chebi:22142	chebi:4085		D-abequosyl-D-mannosyl-rhamnosyl-D-galactose-1-diphospholipid		D-Abequosyl-D-mannosyl-rhamnosyl-D-galactose-1-diphospholipid	PTVYOHQZLXNCIG-IXAGMXAFSA-N	InChI=1S/C79H132O24P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-104(90,91)103-105(92,93)102-79-72(89)75(68(85)66(49-81)98-79)101-77-70(87)69(86)73(62(14)96-77)99-78-71(88)74(67(84)65(48-80)97-78)100-76-64(83)47-63(82)61(13)95-76/h25,27,29,31,33,35,37,39,41,43,45,61-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,90,91)(H,92,93)/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,62+,63-,64-,65-,66-,67-,68+,69+,70-,71+,72-,73+,74+,75+,76-,77+,78-,79-/m1/s1	3,6-dideoxy-D-xylo-hexosyl-D-mannosyl-rhamnosyl-D-galactose 1-diphospholipid	D-abequosyl-D-mannosyl-rhamnosyl-D-galactose-1-diphospholipid	abequosyl-D-mannosyl-rhamnosyl-D-galactose 1-diphospholipid	C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@H]1O		chebi:37711		kegg	C04808;	;formula	
chebi:105778				2-methoxy-4-(3-phenylimino-1,7-dihydroimidazo[1,2-a]pyrazin-2-ylidene)-1-cyclohexa-2,5-dienone		COC1=CC(=C2C(=NC3=CC=CC=C3)N4C=CNC=C4N2)C=CC1=O	332.357	InChI=1S/C19H16N4O2/c1-25-16-11-13(7-8-15(16)24)18-19(21-14-5-3-2-4-6-14)23-10-9-20-12-17(23)22-18/h2-12,20,22H,1H3	C19H16N4O2	ATYFXMOXPPOCCU-UHFFFAOYSA-N				lincs	LSM-17140;	;formula	C19H16N4O2
chebi:64684				7-formamidino-7-deazaguanine(1+)		G(+) base(1+)	archaeosine base	C7H9N6O	7-formamidino-7-deazaguanine cation	193.18600	NC(=[NH2+])c1c[nH]c2nc(N)[nH]c(=O)c12	OBTVXWQPGMKACK-UHFFFAOYSA-O	amino(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methaniminium	InChI=1S/C7H8N6O/c8-4(9)2-1-11-5-3(2)6(14)13-7(10)12-5/h1H,(H3,8,9)(H4,10,11,12,13,14)/p+1	G(+) base	archaeosine base(1+)				pmid	22032275	9242689;	;formula	C7H9N6O
chebi:88338				1-oleoyl-2-\{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl\}-sn-glycero-3-phospho-L-serine		NBD-PS	KSMXNLSOKSIAMR-BDZCPYMJSA-N	P(=O)(OC[C@H](OC(CCCCCNC=1C2=NON=C2C(=CC1)[N+]([O-])=O)=O)COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC[C@@H](C(O)=O)N)O	NBD PS	O-{hydroxy[(2R)-2-({6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl}oxy)-3-{[(9Z)-octadec-9-enoyl]oxy}propoxy]phosphoryl}-L-serine	InChI=1S/C36H58N5O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-32(42)50-25-28(26-51-55(48,49)52-27-29(37)36(44)45)53-33(43)21-18-16-19-24-38-30-22-23-31(41(46)47)35-34(30)39-54-40-35/h9-10,22-23,28-29,38H,2-8,11-21,24-27,37H2,1H3,(H,44,45)(H,48,49)/b10-9-/t28-,29+/m1/s1	799.847	C36H58N5O13P		chebi:11750		pmid	26481472;	;formula	C36H58N5O13P
chebi:79767				16beta-methylpregn-4-ene-3,20-dione		328.48830	16beta-Methylprogesterone	JYYRDDFNMDZIIP-HQJDTPGISA-N	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O	16beta-methylpregn-4-ene-3,20-dione	InChI=1S/C22H32O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h12-13,17-20H,5-11H2,1-4H3/t13-,17+,18-,19-,20+,21-,22-/m0/s1	C22H32O2		chebi:36885	chebi:47909		cas	1424-09-5;	;kegg	C15265;	;reaxys	3121535;	;formula	C22H32O2;	;pmid	694971
chebi:83345				metrafenone		BAS 560 02F	3'-bromo-2,3,4,6'-tetramethoxy-2',6-dimethylbenzophenone	AMSPWOYQQAWRRM-UHFFFAOYSA-N	C19H21BrO5	409.27100	metrafenone	COc1ccc(Br)c(C)c1C(=O)c1c(C)cc(OC)c(OC)c1OC	InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3	(3-bromo-6-methoxy-2-methylphenyl)(2,3,4-trimethoxy-6-methylphenyl)methanone		chebi:87035	chebi:22726	chebi:35618		cas	220899-03-6;	;pesticides	metrafenone;	;pmid	16602071	25123185;	;formula	C19H21BrO5;	;reaxys	11343406
chebi:107381				1-(3-chlorophenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine		OZZZZNWJPKCYDI-UHFFFAOYSA-N	InChI=1S/C20H25ClN2O3/c1-24-18-11-15(12-19(25-2)20(18)26-3)14-22-7-9-23(10-8-22)17-6-4-5-16(21)13-17/h4-6,11-13H,7-10,14H2,1-3H3	COC1=CC(=CC(=C1OC)OC)CN2CCN(CC2)C3=CC(=CC=C3)Cl	376.878	C20H25ClN2O3				lincs	LSM-18735;	;formula	C20H25ClN2O3
chebi:95345				(6R,7R)-3-[(4-carbamoyl-1-pyridin-1-iumyl)methyl]-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate		FMZXNVLFJHCSAF-DNVCBOLYSA-N	458.514	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N	C20H18N4O5S2	InChI=1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/t15-,19-/m1/s1		chebi:23066		lincs	LSM-6717;	;formula	C20H18N4O5S2
chebi:9260				Stemmadenine		COC(=O)[C@@]1(CO)[C@H]2CCN(CC2=CC)CCc2c1[nH]c1ccccc21	InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/b14-3-/t17-,21-/m0/s1	354.444	C21H26N2O3	Stemmadenine	MBXJCHZRHROMQA-OSZHWHEXSA-N				cas	10012-73-4;	;kegg	C11691;	;knapsack	C00026041;	;formula	C21H26N2O3
chebi:65602				catiguanin B		COC(=O)C[C@H]1c2cc(O)c(O)cc2Oc2cc(O)c3C[C@@H](O)[C@H](Oc3c12)c1ccc(O)c(O)c1	482.43620	methyl [(2R,3R,12S)-2-(3,4-dihydroxyphenyl)-3,5,9,10-tetrahydroxy-3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-yl]acetate	InChI=1S/C25H22O10/c1-33-22(32)7-12-11-5-17(29)18(30)9-20(11)34-21-8-15(27)13-6-19(31)24(35-25(13)23(12)21)10-2-3-14(26)16(28)4-10/h2-5,8-9,12,19,24,26-31H,6-7H2,1H3/t12-,19+,24+/m0/s1	XECJBJHITROSPL-WSONZKGWSA-N	C25H22O10		chebi:25248		pmid	18020420;	;formula	C25H22O10;	;reaxys	15840655
chebi:114759				4-methyl-5-thieno[3,2-b]pyrrolecarboxylic acid [1-oxo-1-(2-phenylethylamino)propan-2-yl] ester		InChI=1S/C19H20N2O3S/c1-13(18(22)20-10-8-14-6-4-3-5-7-14)24-19(23)16-12-17-15(21(16)2)9-11-25-17/h3-7,9,11-13H,8,10H2,1-2H3,(H,20,22)	C19H20N2O3S	WNQHXXVAJMZPFF-UHFFFAOYSA-N	356.441	CC(C(=O)NCCC1=CC=CC=C1)OC(=O)C2=CC3=C(N2C)C=CS3				lincs	LSM-26221;	;formula	C19H20N2O3S
chebi:83728				very long-chain 2,3-trans-enoyl CoA(4-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\[*]	C24H33N7O17P3SR	a very-long-chain (2E)-enoyl-CoA		chebi:58856		formula	C24H33N7O17P3SR
chebi:113538				3-[(2-chloro-1H-indol-3-yl)methylidene]-1H-indol-2-one		QJKBRWSJWQVKLY-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=CC3=C(NC4=CC=CC=C43)Cl)C(=O)N2	294.736	InChI=1S/C17H11ClN2O/c18-16-12(10-5-1-3-7-14(10)19-16)9-13-11-6-2-4-8-15(11)20-17(13)21/h1-9,19H,(H,20,21)	C17H11ClN2O				lincs	LSM-24955;	;formula	C17H11ClN2O
chebi:39139				(-)-cis-(S)-allethrin		InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17-/m1/s1	(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	ZCVAOQKBXKSDMS-HYVNUMGLSA-N	(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	C19H26O3	CC(C)=C[C@@H]1[C@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C	302.40794		chebi:39138		beilstein	3214671;	;formula	C19H26O3
chebi:37788		chebi:21991	chebi:45158	chebi:45187	chebi:8171	chebi:45209	chebi:45080		O(4)-phospho-L-tyrosine		O(4)-phosphono-L-tyrosine	C9H12NO6P	DCWXELXMIBXGTH-QMMMGPOBSA-N	Phosphotyrosine	261.16840	InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1	O-phospho-L-tyrosine	O-phosphono-L-tyrosine	N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(O)=O	Phosphonotyrosine	O-phosphotyrosine	tyrosine phosphate		chebi:74956	chebi:83822		pdbechem	PTR;	;kegg	C06501;	;formula	C9H12NO6P;	;cas	21820-51-9;	;drugbank	DB01962;	;pmid	2415179	8603380	1382614	8041296	2477282	9784397	16926509	16240095	2576051	1718554	11400052	15022197	18627164	7678776	11782793	11992381;	;reaxys	3150815
chebi:121578				LSM-33021		C18H20N2O3	KEVKIIUKHWTMSN-UHFFFAOYSA-N	312.364	InChI=1S/C18H20N2O3/c1-10-6-4-7-13(19-10)17-15(18(22)23-3)11(2)20-12-8-5-9-14(21)16(12)17/h4,6-7,15,17H,5,8-9H2,1-3H3	CC1=CC=CC(=N1)C2C(C(=NC3=C2C(=O)CCC3)C)C(=O)OC		chebi:48953		lincs	LSM-33021;	;formula	C18H20N2O3
chebi:57688				S-formylglutathionate(1-)		InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1	FHXAGOICBFGEBF-BQBZGAKWSA-M	[NH3+][C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC([O-])=O)C([O-])=O	C11H16N3O7S	(2S)-2-azaniumyl-5-{[(2R)-1-[(carboxylatomethyl)amino]-3-(formylsulfanyl)-1-oxopropan-2-yl]amino}-5-oxopentanoate	334.32600				formula	C11H16N3O7S
chebi:92899				N2,N2-dimethyl-6-[[[1-(1-naphthalenyl)-5-tetrazolyl]thio]methyl]-1,3,5-triazine-2,4-diamine		C17H17N9S	InChI=1S/C17H17N9S/c1-25(2)16-20-14(19-15(18)21-16)10-27-17-22-23-24-26(17)13-9-5-7-11-6-3-4-8-12(11)13/h3-9H,10H2,1-2H3,(H2,18,19,20,21)	KEGAOGGMAQQKFO-UHFFFAOYSA-N	379.444	CN(C)C1=NC(=NC(=N1)N)CSC2=NN=NN2C3=CC=CC4=CC=CC=C43				lincs	LSM-3142;	;formula	C17H17N9S
chebi:44188		chebi:44186	chebi:38212		5-aminonaphthalene-2-sulfonic acid		InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)	5-aminonaphthalene-2-sulphonic acid	5-aminonaphthalene-2-sulfonic acid	C10H9NO3S	Cleve's beta-acid	1-naphthylamine-6-sulfonic acid	UWPJYQYRSWYIGZ-UHFFFAOYSA-N	5-naphthylamine-2-sulfonic acid	1,6-Cleve's acid	223.24940	5-AMINO-NAPHTALENE-2-MONOSULFONATE	Nc1cccc2cc(ccc12)S(O)(=O)=O	alpha-naphthylamine-6-sulfonic acid		chebi:38210		cas	119-79-9;	;drugbank	DB08238;	;pdbechem	N2M;	;beilstein	1819887;	;formula	223.24940	C10H9NO3S
chebi:112365				N-[3-[3-(5-bromo-2-methoxyphenyl)-1-oxoprop-2-enyl]phenyl]propanamide		C19H18BrNO3	InChI=1S/C19H18BrNO3/c1-3-19(23)21-16-6-4-5-13(12-16)17(22)9-7-14-11-15(20)8-10-18(14)24-2/h4-12H,3H2,1-2H3,(H,21,23)	CCC(=O)NC1=CC=CC(=C1)C(=O)C=CC2=C(C=CC(=C2)Br)OC	WZRZUAQHORWSBK-UHFFFAOYSA-N	388.255		chebi:23086		lincs	LSM-23777;	;formula	C19H18BrNO3
chebi:96234				(2R,3S)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		AEYCXANGZGGWKX-LVBDUCALSA-N	459.579	InChI=1S/C25H37N3O5/c1-17-13-28(18(2)16-29)25(31)22-11-21(6-5-19(3)30)12-26-24(22)33-23(17)15-27(4)14-20-7-9-32-10-8-20/h11-12,17-20,23,29-30H,7-10,13-16H2,1-4H3/t17-,18+,19+,23-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@H]1CN(C)CC3CCOCC3)[C@H](C)CO	C25H37N3O5		chebi:35618		lincs	LSM-7613;	;formula	C25H37N3O5
chebi:30592				disilicide(1-)		KXNSUPCHCORXIU-UHFFFAOYSA-N	56.17100	Si2	[Si2](-)	Silicon dimer anion	Si2(-)	disilicide(1-)	[Si-]#[Si-]	InChI=1S/Si2/c1-2/q-2				formula	Si2
chebi:75186				beta-D-galactosyl-N-(tetracosanoyl)sphingosine		N-[(2S,3R,4E)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]tetracosanamide	812.25390	beta-GalCer	InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,41-43,45-48,50-51,53-55H,3-34,36,38-40H2,1-2H3,(H,49,52)/b37-35+/t41-,42+,43+,45-,46-,47+,48+/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	C48H93NO8	POQRWMRXUOPCLD-HIIAJUEOSA-N	Galbeta-Cer(d18:1/24:0)	GalCer(d18:1/24:0)		chebi:18390		beilstein	74249;	;pdbechem	GCY;	;pmid	21804559	11829604	10843204;	;formula	C48H93NO8;	;lipid_maps_instance	LMSP0501AC05
chebi:104175				N-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-2-butanamine		C14H21BrClNO2	CCC(C)NCCOCCOC1=C(C=C(C=C1)Cl)Br	FHEMKPMORHQQQS-UHFFFAOYSA-N	InChI=1S/C14H21BrClNO2/c1-3-11(2)17-6-7-18-8-9-19-14-5-4-12(16)10-13(14)15/h4-5,10-11,17H,3,6-9H2,1-2H3	350.679		chebi:35618		lincs	LSM-15539;	;formula	C14H21BrClNO2
chebi:100808				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C25H29N3O5	WYDHQCWIOCTAOJ-AYEZKCMBSA-N	451.516	InChI=1S/C25H29N3O5/c29-14-22-24-20(11-18(32-22)12-23(30)27-13-17-6-1-2-9-26-17)19-10-16(7-8-21(19)33-24)28-25(31)15-4-3-5-15/h1-2,6-10,15,18,20,22,24,29H,3-5,11-14H2,(H,27,30)(H,28,31)/t18-,20+,22+,24-/m0/s1	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=N5				lincs	LSM-12182;	;formula	C25H29N3O5
chebi:62649				alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer		alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide	1324.39020	C57H99N2O32R	N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	Fucalpha1-2Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta1-1'Cer	(Gal)3 (GalNAc)1 (Glc)1 (LFuc)1 (Cer)1	Fucalpha1->2Galbeta1->3GalNAcbeta1->3Galalpha1->4Galbeta1->4Glcbeta1->Cer	Globo-H	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O		chebi:24121	chebi:36642		kegg	G00099;	;pmid	1373469	19874068	21622287	3944091;	;formula	C57H99N2O32R
chebi:23356				S-substituted coenzyme M		S-substituted coenzymes M		chebi:33551		
chebi:29926				hydroxidooxidophosphate(.1-)		HOPO(.-)	InChI=1S/HO2P/c1-3-2/h1H/q-1	O[P][O-]	[PO(OH)](.-)	hydroxidooxidophosphate(.1-)	JHBPWUCJNTURSK-UHFFFAOYSA-N	HO2P	63.98050				gmelin	2220649;	;formula	HO2P
chebi:110475				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		493.476	LHJCGFYIVQCPBG-JXYHXMIBSA-N	CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F	C24H26F3N3O5	InChI=1S/C24H26F3N3O5/c1-30(2)21(32)11-16-10-18-17-9-15(7-8-19(17)35-22(18)20(12-31)34-16)29-23(33)28-14-5-3-13(4-6-14)24(25,26)27/h3-9,16,18,20,22,31H,10-12H2,1-2H3,(H2,28,29,33)/t16-,18-,20-,22+/m0/s1				lincs	LSM-21922;	;formula	C24H26F3N3O5
chebi:83568				sphinga-4E,14Z-dienine(1+)		KWDXKYNWAKMLKK-YQDZIVAPSA-O	C18H36NO2	(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-aminium	sphinga-4E,14Z-dienine	298.48340	InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h4-5,14-15,17-18,20-21H,2-3,6-13,16,19H2,1H3/p+1/b5-4-,15-14+/t17-,18+/m0/s1	CCC\\C=C/CCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])CO		chebi:84410		formula	C18H36NO2
chebi:57600				GTP(3-)		InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-3/t3-,5-,6-,9-/m1/s1	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O	C10H13N5O14P3	XKMLYUALXHKNFT-UUOKFMHZSA-K	GTP(3-)	GTP trianion	520.15660		chebi:37121		beilstein	4285687;	;gmelin	2507814;	;formula	C10H13N5O14P3
chebi:16473		chebi:14025	chebi:3895	chebi:23395		cortisol 21-sulfate		InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1	11,17-Dihydroxy-4-pregnene-3,20-dione-21-yl-sulfate	442.52410	Cortisol 21-sulfate	Cortisol-21-sulfate	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COS(O)(=O)=O	JOVLCJDINAUYJW-VWUMJDOOSA-N	C21H30O8S	11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl hydrogen sulfate	(11beta)-11,17-Dihydroxy-21-(sulfooxy)pregn-4-ene-3,20-dione		chebi:16158	chebi:36885	chebi:23396	chebi:47788		cas	1253-43-6;	;kegg	C02822;	;pmid	2152866	24392764	8650705	5857563	5012753;	;formula	C21H30O8S;	;reaxys	2404797
chebi:94874				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		594.701	ACSVFUACEODJDN-NCLPYWGKSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	InChI=1S/C35H38N4O5/c1-24-20-39(25(2)23-40)35(42)30-10-7-11-31(37-34(41)27-16-18-36-19-17-27)33(30)44-32(24)22-38(3)21-26-12-14-29(15-13-26)43-28-8-5-4-6-9-28/h4-19,24-25,32,40H,20-23H2,1-3H3,(H,37,41)/t24-,25-,32-/m1/s1	C35H38N4O5		chebi:35618		lincs	LSM-6093;	;formula	C35H38N4O5
chebi:34273				2-Ethyl-1,3-hexanediol		InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3	2-Ethyl-1,3-hexanediol	RWLALWYNXFYRGW-UHFFFAOYSA-N	CCCC(O)C(CC)CO	146.228	C8H18O2		chebi:2571		cas	94-96-2;	;kegg	C14271;	;formula	C8H18O2
chebi:111025				N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		UJYZNBPSVBHVBP-PIXQIBFHSA-N	579.754	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C	InChI=1S/C28H45N5O6S/c1-20-15-33(21(2)18-34)28(35)24-14-23(30(4)5)11-12-25(24)39-22(3)10-8-9-13-38-26(20)16-32(7)40(36,37)27-17-31(6)19-29-27/h11-12,14,17,19-22,26,34H,8-10,13,15-16,18H2,1-7H3/t20-,21-,22-,26-/m1/s1	C28H45N5O6S		chebi:24995		lincs	LSM-22468;	;formula	C28H45N5O6S
chebi:11424				2,3-dihydroxy-3-methylbutanoate		JTEYKUFKXGDTEU-UHFFFAOYSA-M	C5H9O4	2,3-dihydroxyisovalerate	CC(C)(O)C(O)C([O-])=O	InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1	133.12256		chebi:36059		formula	C5H9O4
chebi:78262				1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-)		1-palmitoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-)	PWBBJQOVCTWPIM-FAYDGCQZSA-M	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	(2S,8R,13Z,16Z,19Z,22Z,25Z,28Z)-2-azaniumyl-8-[(hexadecanoyloxy)methyl]-5-oxido-10-oxo-4,6,9-trioxa-5-phosphahentriaconta-13,16,19,22,25,28-hexaen-1-oate 5-oxide	1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine	807.02540	InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t40-,41+/m1/s1	C44H73NO10P		chebi:72077		pmid	23071296;	;formula	C44H73NO10P
chebi:97256				2-[(2R,4aR,12aS)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-chlorophenyl)methyl]acetamide		InChI=1S/C29H32ClN5O6/c1-16-27(17(2)41-34-16)33-29(38)32-20-8-11-24-22(12-20)28(37)35(3)23-10-9-21(40-25(23)15-39-24)13-26(36)31-14-18-4-6-19(30)7-5-18/h4-8,11-12,21,23,25H,9-10,13-15H2,1-3H3,(H,31,36)(H2,32,33,38)/t21-,23-,25-/m1/s1	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@@H](CC[C@@H](O4)CC(=O)NCC5=CC=C(C=C5)Cl)N(C3=O)C	C29H32ClN5O6	582.048	VDMGESCZGFUZFC-GZGNHOFSSA-N				lincs	LSM-8635;	;formula	C29H32ClN5O6
chebi:43564				N-[(4-\{[(2,5-diamino-6-hydroxypyrimidin-4-yl)carbamoyl]amino\}phenyl)carbonyl]-L-glutamic acid		C17H19N7O7	[[N'-(2,5-DIAMINO-6-HYDROXY-PYRIMIDIN-4-YL)-UREAYL]-PHEN-4-YL]-CARBONYL-GLUTAMIC ACID	[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)c1c([H])c([H])c(N([H])C(=O)N([H])c2nc(nc(O[H])c2N([H])[H])N([H])[H])c([H])c1[H])C(=O)O[H]	InChI=1S/C17H19N7O7/c18-11-12(22-16(19)24-14(11)28)23-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6,18H2,(H,21,27)(H,25,26)(H,29,30)(H5,19,20,22,23,24,28,31)/t9-/m0/s1	N-[(4-{[(2,5-diamino-6-hydroxypyrimidin-4-yl)carbamoyl]amino}phenyl)carbonyl]-L-glutamic acid	SZHRIPFGZWWRKW-VIFPVBQESA-N	433.37574		chebi:21650		pdbechem	L37;	;formula	C17H19N7O7
chebi:116294				N-(4-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazine-7-carboxamide		304.326	COC1=CC=C(C=C1)NC(=O)C2CC(=O)N3C=NN=C3S2	C13H12N4O3S	NZANEAPUUVIPHO-UHFFFAOYSA-N	InChI=1S/C13H12N4O3S/c1-20-9-4-2-8(3-5-9)15-12(19)10-6-11(18)17-7-14-16-13(17)21-10/h2-5,7,10H,6H2,1H3,(H,15,19)		chebi:13248		lincs	LSM-27749;	;formula	C13H12N4O3S
chebi:101784				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		517.574	ZGXOXQUBSYKGRY-MJMMSJOPSA-N	COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5	InChI=1S/C29H31N3O6/c1-36-24-5-3-2-4-19(24)16-31-27(34)15-21-14-23-22-13-20(32-28(35)12-18-8-10-30-11-9-18)6-7-25(22)38-29(23)26(17-33)37-21/h2-11,13,21,23,26,29,33H,12,14-17H2,1H3,(H,31,34)(H,32,35)/t21-,23+,26+,29-/m1/s1	C29H31N3O6				lincs	LSM-13146;	;formula	C29H31N3O6
chebi:104147				4-(1-methyl-1-pyrrolidin-1-iumyl)-9-bicyclo[3.3.1]nonanol		InChI=1S/C14H26NO/c1-15(9-2-3-10-15)13-8-7-11-5-4-6-12(13)14(11)16/h11-14,16H,2-10H2,1H3/q+1	C14H26NO	C[N+]1(CCCC1)C2CCC3CCCC2C3O	224.363	XPLDIPBUNDHFNG-UHFFFAOYSA-N				lincs	LSM-15506;	;formula	C14H26NO
chebi:57708				benzoylagmatinium		NC(=[NH2+])NCCCCNC(=O)c1ccccc1	amino{[4-(benzoylamino)butyl]amino}methaniminium	benzoylagmatinium cation	C12H19N4O	InChI=1S/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)/p+1	ZRBMNUPECIGKKJ-UHFFFAOYSA-O	235.30550		chebi:60251		formula	C12H19N4O
chebi:118285				N-[(2R,3R,6S)-6-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridinecarboxamide		C1C[C@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC(=CC=C2)F)CO)NC(=O)C3=CC=CC=N3	BVWTUHQTVRXDSV-SCTDSRPQSA-N	C21H24FN3O4	401.432	InChI=1S/C21H24FN3O4/c22-15-5-3-4-14(10-15)12-24-20(27)11-16-7-8-17(19(13-26)29-16)25-21(28)18-6-1-2-9-23-18/h1-6,9-10,16-17,19,26H,7-8,11-13H2,(H,24,27)(H,25,28)/t16-,17+,19-/m0/s1				lincs	LSM-29734;	;formula	C21H24FN3O4
chebi:74120				Gly-Met		Glycylmethionine	206.26300	PFMUCCYYAAFKTH-YFKPBYRVSA-N	G-M	C7H14N2O3S	InChI=1S/C7H14N2O3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1	GM	Glycyl-Methionine	CSCC[C@H](NC(=O)CN)C(O)=O	Gly-L-Met	glycyl-L-methionine	N-Glycyl-L-methionine		chebi:46761		cas	554-94-9;	;hmdb	HMDB28847;	;reaxys	1726884;	;formula	C7H14N2O3S
chebi:46448				ubiquinone-7		coenzyme Q7	CoQ7	(all-E)-2-(3,7,11,15,19,23,27-heptamethyl-2,6,10,14,18,22,26-octacosaheptenyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione	ubiquinone 35	COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O	2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone	658.99244	2-((2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyl-2,6,10,14,18,22,26-octacosaheptaenyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione	ubiquinone 7	DBESHHFMIFSNRV-RJYQSXAYSA-N	InChI=1S/C44H66O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30H,12-17,19,21,23,25,27,29,31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+,38-30+	UBIQUINONE-7	C44H66O4	2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione	ubiquinone Q7	2,3-dimethoxy-5-methyl-6-heptaprenyl-1,4-benzoquinone		chebi:16389		cas	303-95-7;	;beilstein	2406878;	;pdbechem	UQ7;	;pmid	5543662	1088635	4660317;	;formula	C44H66O4
chebi:111999				N-[(4S,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4	CVHVMLMNHJNHLJ-PBDKAQRYSA-N	InChI=1S/C29H39N3O4/c1-20-16-32(17-23-10-11-23)21(2)19-36-26-13-12-24(30-28(33)14-22-8-6-5-7-9-22)15-25(26)29(34)31(3)18-27(20)35-4/h5-9,12-13,15,20-21,23,27H,10-11,14,16-19H2,1-4H3,(H,30,33)/t20-,21+,27-/m1/s1	C29H39N3O4	493.639		chebi:24995		lincs	LSM-23412;	;formula	C29H39N3O4
chebi:105415				4-(2,3,5,6-tetrafluoro-4-prop-1-enylphenoxy)benzoic acid		CC=CC1=C(C(=C(C(=C1F)F)OC2=CC=C(C=C2)C(=O)O)F)F	JPLMUUCPIHXJTA-UHFFFAOYSA-N	C16H10F4O3	326.243	InChI=1S/C16H10F4O3/c1-2-3-10-11(17)13(19)15(14(20)12(10)18)23-9-6-4-8(5-7-9)16(21)22/h2-7H,1H3,(H,21,22)		chebi:35618		lincs	LSM-16778;	;formula	C16H10F4O3
chebi:64598				1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one		Differentiation-inducing factor 1	307.170	VUDQSRFCCHQIIU-UHFFFAOYSA-N	InChI=1S/C13H16Cl2O4/c1-3-4-5-6-7(16)8-11(17)9(14)13(19-2)10(15)12(8)18/h17-18H,3-6H2,1-2H3	differentiation-inducing factor-1	Dif-1 (dictyostelium)	Morphogen differentiation inducing factor (dictyostelium)	C(CCCCC)(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)O	1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one	1-((3,5-dichloro)-2,6-dihydroxy-4-methoxyphenyl)-1-hexanone	DIF-1	DIF 1	C13H16Cl2O4		chebi:76224	chebi:23697	chebi:25235	chebi:64672		cas	111050-72-7;	;pmid	15470253	7777565	19414353	1731750	1521542	9446571	12555068	15333995	18305004	8421680	20231486	20843378;	;formula	C13H16Cl2O4;	;reaxys	9789620
chebi:131488				N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide dihydrochloride		GELOGQJVGPIKAM-UHFFFAOYSA-N	InChI=1S/C20H20BrN3O2S.2ClH/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20;;/h1-10,12,15,22,24H,11,13-14H2;2*1H	N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide hydrochloride	H-89 hydrochloride	H-89 dihydrochloride	H-89.2HCl	519.284	C20H22BrCl2N3O2S	5-[(2-{[3-(4-bromophenyl)prop-2-en-1-yl]azaniumyl}ethyl)sulfamoyl]isoquinolin-2-ium dichloride	N-(2-{[3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide dihydrochloride	S(C=1C2=C(C=NC=C2)C=CC1)(=O)(=O)NCCNCC=CC=3C=CC(Br)=CC3.Cl.Cl				wikipedia	H-89;	;pmid	26093361;	;formula	C20H22BrCl2N3O2S;	;reaxys	8457569
chebi:99901				2-cyclopropyl-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]acetamide		InChI=1S/C15H21F3N2O4/c16-15(17,18)8-19-13(22)6-10-3-4-11(12(7-21)24-10)20-14(23)5-9-1-2-9/h3-4,9-12,21H,1-2,5-8H2,(H,19,22)(H,20,23)/t10-,11+,12-/m1/s1	QQIOQVYYWJVUEN-GRYCIOLGSA-N	C1CC1CC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC(F)(F)F	350.334	C15H21F3N2O4				lincs	LSM-11280;	;formula	C15H21F3N2O4
chebi:16128		chebi:10510	chebi:23542	chebi:14081		dTDP-4-dehydro-6-deoxy-alpha-D-glucose		dTDP-4-oxo-6-deoxy-alpha-D-glucose	InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15-/m1/s1	dTDP-4-dehydro-6-deoxy-D-glucose	thymidine 5'-[3-(6-deoxy-alpha-D-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]	dTDP-4-dehydro-6-deoxy-alpha-D-glucose	C16H24N2O15P2	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O	dTDP-6-deoxy-alpha-D-xylo-hex-4-ulose	PSXWNITXWWECNY-UCBTUHGZSA-N	dTDP-4-dehydro-6-deoxy-D-galactose	dTDP-6-deoxy-alpha-D-xylo-4-hexulose	dTDP-4-dehydro-6-deoxy-alpha-D-galactose	546.31376				kegg	C00687	C11907;	;formula	C16H24N2O15P2
chebi:75474				2-alpha-linolenoylglycerol		glycerol-2-linoleneate	C21H36O4	ZCCLDKGWJIREQF-PDBXOOCHSA-N	1,3-dihydroxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	2-(9Z,12Z,15Z)-octadecatrienoyl-sn-glycerol	MG (0:0/18:3(n-3)/0:0)	352.50810	InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)OC(CO)CO	2-monolinolenin	2-monolinolenoylglycerol		chebi:17389		cas	55268-58-1;	;pmid	7564922;	;formula	C21H36O4;	;reaxys	14640095
chebi:99211				2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[oxo(propylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide		375.463	C20H29N3O4	CCCNC(=O)N[C@H]1C=C[C@H](O[C@H]1CO)CC(=O)NCCC2=CC=CC=C2	InChI=1S/C20H29N3O4/c1-2-11-22-20(26)23-17-9-8-16(27-18(17)14-24)13-19(25)21-12-10-15-6-4-3-5-7-15/h3-9,16-18,24H,2,10-14H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17-,18-/m0/s1	UYZCTKNUILRIOW-BZSNNMDCSA-N				lincs	LSM-10590;	;formula	C20H29N3O4
chebi:43438				N-[(1S)-1-(1H-benzimidazol-2-yl)-2-\{4-[(5S)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]phenyl\}ethyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide		N-[(1S)-1-(1H-benzimidazol-2-yl)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}ethyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide	InChI=1S/C27H27N5O6S2/c1-32-12-13-38-24-15-19(10-11-23(24)32)39(34,35)30-22(27-28-20-4-2-3-5-21(20)29-27)14-17-6-8-18(9-7-17)25-16-26(33)31-40(25,36)37/h2-11,15,22,25,30H,12-14,16H2,1H3,(H,28,29)(H,31,33)/t22-,25-/m0/s1	QNAGNPUNGCBSIJ-DHLKQENFSA-N	C27H27N5O6S2	[H]N1C(=O)C([H])([H])[C@@]([H])(c2c([H])c([H])c(c([H])c2[H])C([H])([H])[C@]([H])(N([H])S(=O)(=O)c2c([H])c([H])c3N(C([H])([H])[H])C([H])([H])C([H])([H])Oc3c2[H])c2nc3c([H])c([H])c([H])c([H])c3n2[H])S1(=O)=O	581.66538		chebi:90852		pdbechem	IZB;	;formula	C27H27N5O6S2
chebi:49026		chebi:49025	chebi:45493		N-acetyl-alpha-neuraminic acid		SQVRNKJHWKZAKO-YRMXFSIDSA-N	O-SIALIC ACID	alpha-Neu5Ac	InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1	309.26990	[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO	C11H19NO9	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid		chebi:17012		pdbechem	SIA;	;formula	C11H19NO9	309.26990;	;beilstein	1689968;	;drugbank	DB03721;	;pmid	19443021	25568069;	;reaxys	1689968
chebi:74857				Thr-Glu		L-threonyl-L-glutamic acid	threonylglutamic acid	Threoninyl-Glutamate	248.23310	L-Thr-L-Glu	C9H16N2O6	InChI=1S/C9H16N2O6/c1-4(12)7(10)8(15)11-5(9(16)17)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1	BECPPKYKPSRKCP-ZDLURKLDSA-N	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O	TE		chebi:46761		hmdb	HMDB29060;	;reaxys	9569097;	;formula	C9H16N2O6
chebi:127277				[(1S)-7-methoxy-9-methyl-1'-(4-methylphenyl)sulfonyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		469.598	InChI=1S/C25H31N3O4S/c1-17-4-7-19(8-5-17)33(30,31)28-12-10-25(11-13-28)16-26-21(15-29)24-23(25)20-9-6-18(32-3)14-22(20)27(24)2/h4-9,14,21,26,29H,10-13,15-16H2,1-3H3/t21-/m1/s1	C25H31N3O4S	PFGGMAQKPUGENT-OAQYLSRUSA-N	CC1=CC=C(C=C1)S(=O)(=O)N2CCC3(CC2)CN[C@@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO				lincs	LSM-38837;	;formula	C25H31N3O4S
chebi:122284				2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[3-(4-morpholinyl)propyl]acetamide		InChI=1S/C22H32N4O5/c27-16-20-19(25-22(29)14-17-4-1-2-7-23-17)6-5-18(31-20)15-21(28)24-8-3-9-26-10-12-30-13-11-26/h1-2,4-7,18-20,27H,3,8-16H2,(H,24,28)(H,25,29)/t18-,19+,20-/m0/s1	JNAWISBSOJGFKT-ZCNNSNEGSA-N	C22H32N4O5	C1COCCN1CCCNC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3	432.514				lincs	LSM-33727;	;formula	C22H32N4O5
chebi:16267		chebi:15207	chebi:26862	chebi:9418		(R)-4-hydroxymandelonitrile beta-D-glucoside		(R)-4-Hydroxymandelonitrile beta-D-glucoside	InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/s1	311.28732	(R)-p-hydroxymandelonitrile-D-glucopyranoside	NVLTYOJHPBMILU-GMDXDWKASA-N	C14H17NO7	(2R)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile	(R)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile	Taxiphyllin	OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O		chebi:18379	chebi:22798		cas	21401-21-8;	;kegg	C01855;	;formula	C14H17NO7;	;beilstein	92612;	;patent	CN101112354	CN101112355;	;pmid	7012151	1194256	12711800	16989538	17340339	7458352	10380623;	;reaxys	92612
chebi:67361				pisonin D		9-hydroxy-8H-[1,3]dioxolo[4,5-g]chromen-8-one	5-hydroxy-6,7-methylenedioxychromone	Oc1c2OCOc2cc2occc(=O)c12	InChI=1S/C10H6O5/c11-5-1-2-13-6-3-7-10(15-4-14-7)9(12)8(5)6/h1-3,12H,4H2	AHAIEGDZOQITKC-UHFFFAOYSA-N	206.15160	C10H6O5				pmid	21542597;	;formula	C10H6O5;	;reaxys	21559747
chebi:118321				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]urea		VMTZMCYUUHONMK-OWCLPIDISA-N	C19H28N4O5	CC1=C(C(=NO1)C)NC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)N3CCCCC3	InChI=1S/C19H28N4O5/c1-12-18(13(2)28-22-12)21-19(26)20-15-7-6-14(27-16(15)11-24)10-17(25)23-8-4-3-5-9-23/h6-7,14-16,24H,3-5,8-11H2,1-2H3,(H2,20,21,26)/t14-,15+,16-/m1/s1	392.450				lincs	LSM-29770;	;formula	C19H28N4O5
chebi:105589				5-[[4-[[4,6-bis(4-morpholinyl)-1,3,5-triazin-2-yl]oxy]-3-methoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-4-thiazolidinone		InChI=1S/C28H28N6O5S2/c1-36-22-17-19(18-23-24(35)34(28(40)41-23)20-5-3-2-4-6-20)7-8-21(22)39-27-30-25(32-9-13-37-14-10-32)29-26(31-27)33-11-15-38-16-12-33/h2-8,17-18H,9-16H2,1H3	592.692	C28H28N6O5S2	COC1=C(C=CC(=C1)C=C2C(=O)N(C(=S)S2)C3=CC=CC=C3)OC4=NC(=NC(=N4)N5CCOCC5)N6CCOCC6	YBJNRSZNDOOYKC-UHFFFAOYSA-N		chebi:35618		lincs	LSM-16952;	;formula	C28H28N6O5S2
chebi:27757		chebi:1805	chebi:20336		4-chlorobiphenyl		C12H9Cl	p-chlorobiphenyl	4-Chlorobiphenyl	Clc1ccc(cc1)-c1ccccc1	4-Monochloro-biphenyl	188.65256	4-Chlorbiphenyl	InChI=1S/C12H9Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H	4-chloro-1,1'-biphenyl	FPWNLURCHDRMHC-UHFFFAOYSA-N	p-chlorodiphenyl	1-Chloro-4-phenyl benzene	4-chlorodiphenyl		chebi:36717		beilstein	774966;	;kegg	C06584;	;gmelin	131583;	;formula	C12H9Cl;	;um-bbd_compid	c0177;	;cas	2051-62-9;	;pmid	23137097	24007621	23250224;	;reaxys	774966
chebi:58501				7beta-aminocephalosporanic acid zwitterion		[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2[NH3+])C([O-])=O	C10H12N2O5S	(7R)-7-aminocephalosporanate	HSHGZXNAXBPPDL-HZGVNTEJSA-N	272.27800	InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1	(6R)-3-(acetoxymethyl)-7-ammonio-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate				formula	C10H12N2O5S
chebi:94939				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		619.815	C32H49N3O7S	ZZWVGKUDLRNMBI-UMDYSXRGSA-N	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H](CCCCO1)C)[C@H](C)CO)C	InChI=1S/C32H49N3O7S/c1-7-17-34(5)21-31-23(2)20-35(24(3)22-36)32(37)29-19-26(11-16-30(29)42-25(4)10-8-9-18-41-31)33-43(38,39)28-14-12-27(40-6)13-15-28/h11-16,19,23-25,31,33,36H,7-10,17-18,20-22H2,1-6H3/t23-,24+,25+,31-/m0/s1		chebi:24995		lincs	LSM-6158;	;formula	C32H49N3O7S
chebi:124524				4-[[[(2S,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C27H37N3O5/c1-18-14-30(19(2)17-31)26(32)13-22-12-23(28(3)4)10-11-24(22)35-25(18)16-29(5)15-20-6-8-21(9-7-20)27(33)34/h6-12,18-19,25,31H,13-17H2,1-5H3,(H,33,34)/t18-,19+,25+/m0/s1	483.601	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@H](C)CO	C27H37N3O5	AULWKOGNKWVKDZ-OSWQYVSFSA-N		chebi:22723		lincs	LSM-35966;	;formula	C27H37N3O5
chebi:22024				S-12-hydroxyfarnesyl-L-cysteine		InChI=1S/C18H31NO3S/c1-14(7-5-9-16(3)12-20)6-4-8-15(2)10-11-23-13-17(19)18(21)22/h6,9-10,17,20H,4-5,7-8,11-13,19H2,1-3H3,(H,21,22)/b14-6+,15-10+,16-9-/t17-/m0/s1	S-(2E,6E,10Z)-farnesyl-L-cysteine	341.50900	C\\C(CO)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CSC[C@H](N)C(O)=O	C18H31NO3S	(R,E,E,Z)-2-amino-3-(12-hydroxy-3,7,11-trimethyl-3,6,10-dodecatrienylsulfanyl)propanoic acid	S-(E,E,Z)-farnesyl-L-cysteine	2-amino-3-(12-hydroxy-3,7,11-trimethyl-3,6,10-dodecatrienylthio)propanoic acid	BFUAGAALIMPCLW-IJXSMPQSSA-N	S-[(2E,6E,10Z)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-L-cysteine		chebi:27532		resid	AA0103;	;formula	C18H31NO3S
chebi:77822				dextilidine		InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m1/s1	(+)-ethyl trans-2-(dimethylamino)-1-phenyl-3-cyclohexene-1-carboxylate	ethyl (1S,2R)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate	(+)-(1S,2R)-ethyl-2-dimethylamino-1-phenyl-3-cyclohexen-1-carboxylate	(1S,2R)-(+)-ethyl-2-dimethylamino-1-phenyl-3-cyclohexen-1-carboxylate	dextilidinum	C17H23NO2	WDEFBBTXULIOBB-WBVHZDCISA-N	dextilidine	273.37000	dextilidina	CCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)c1ccccc1		chebi:77817		cas	32447-90-8;	;formula	C17H23NO2
chebi:149836		chebi:473970	chebi:29696		tigecycline		(4S,4aS,5aR,12aS)-9-[(N-tert-butylglycyl)amino]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide	InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1	(4S,4aS,5aR,12aS)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide	FPZLLRFZJZRHSY-HJYUBDRYSA-N	[H][C@@]12Cc3c(cc(NC(=O)CNC(C)(C)C)c(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C	585.64870	C29H39N5O8				kegg	C12012	D01079;	;formula	C29H39N5O8;	;cas	220620-09-7;	;drugbank	DB00560;	;reaxys	8379453;	;pmid	17353249	17353238	17220399	17210772	17307973	17194827
chebi:49713		chebi:30143	chebi:49711		lithium(1+)		Li	[Li+]	Lithium, ion (Li1+)	lithium(I) cation	lithium(1+)	lithium cation	lithium(1+) ion	lithium, ion	6.94100	InChI=1S/Li/q+1	Li(+)	HBBGRARXTFLTSG-UHFFFAOYSA-N	LITHIUM ION				cas	17341-24-1;	;drugbank	DB01356;	;pdbechem	LI;	;gmelin	15205;	;formula	Li	6.94100
chebi:76368				(4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA(4-)		(4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA	C43H64N7O17P3S	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	QKBTYZDPVNTERQ-UWVCYPHHSA-J	InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1	1075.99100		chebi:77330		formula	C43H64N7O17P3S
chebi:105711				4-[[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]methyl]-3,5-dimethylisoxazole		C19H20N4O3S	TYQNXYVZANKAGG-UHFFFAOYSA-N	InChI=1S/C19H20N4O3S/c1-4-9-23-18(17-10-24-15-7-5-6-8-16(15)25-17)20-21-19(23)27-11-14-12(2)22-26-13(14)3/h4-8,17H,1,9-11H2,2-3H3	384.454	CC1=C(C(=NO1)C)CSC2=NN=C(N2CC=C)C3COC4=CC=CC=C4O3				lincs	LSM-17073;	;formula	C19H20N4O3S
chebi:98349				3-[4-[(2S,3R,4R)-2-cyano-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide		C24H25N3O3	InChI=1S/C24H25N3O3/c1-26(2)23(29)19-5-3-4-18(12-19)15-6-8-16(9-7-15)22-20(13-25)27(21(22)14-28)24(30)17-10-11-17/h3-9,12,17,20-22,28H,10-11,14H2,1-2H3/t20-,21+,22-/m1/s1	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@@H]3C#N)C(=O)C4CC4)CO	403.475	NDTMOTIIGWPVNE-BHIFYINESA-N				lincs	LSM-9728;	;formula	C24H25N3O3
chebi:9798				ethyl L-tyrosinate		ethyl tyrosine ester	C=1(C[C@@H](C(OCC)=O)N)C=CC(O)=CC1	ethyl L-tyrosinate	L-tyrosine ethyl ester	SBBWEQLNKVHYCX-JTQLQIEISA-N	209.242	C11H15NO3	InChI=1S/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/t10-/m0/s1	L-Tyr-OEt		chebi:21415	chebi:23990		cas	949-67-7;	;kegg	C01458;	;reaxys	2696244;	;formula	C11H15NO3;	;pmid	21698599
chebi:114762				3-cyclohexyl-5-(phenylmethylthio)-1,2,4-triazol-4-amine		InChI=1S/C15H20N4S/c16-19-14(13-9-5-2-6-10-13)17-18-15(19)20-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11,16H2	LCBOTHXQLDLJKO-UHFFFAOYSA-N	288.413	C1CCC(CC1)C2=NN=C(N2N)SCC3=CC=CC=C3	C15H20N4S		chebi:35683		lincs	LSM-26224;	;formula	C15H20N4S
chebi:118265				N-[(2S,3S,6R)-6-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridinecarboxamide		C1C[C@@H]([C@H](O[C@H]1CC(=O)NCC2=CC(=CC=C2)F)CO)NC(=O)C3=CC=CC=N3	BVWTUHQTVRXDSV-ZIFCJYIRSA-N	C21H24FN3O4	401.432	InChI=1S/C21H24FN3O4/c22-15-5-3-4-14(10-15)12-24-20(27)11-16-7-8-17(19(13-26)29-16)25-21(28)18-6-1-2-9-23-18/h1-6,9-10,16-17,19,26H,7-8,11-13H2,(H,24,27)(H,25,28)/t16-,17+,19-/m1/s1				lincs	LSM-29714;	;formula	C21H24FN3O4
chebi:124699				N-[(2S,3R)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide		KWOBPQGHYDHVIO-PHVLTXCSSA-N	C31H41FN4O5	568.681	InChI=1S/C31H41FN4O5/c1-20-17-36(21(2)19-37)29(38)16-23-15-26(33-30(39)22-7-5-4-6-8-22)13-14-27(23)41-28(20)18-35(3)31(40)34-25-11-9-24(32)10-12-25/h9-15,20-22,28,37H,4-8,16-19H2,1-3H3,(H,33,39)(H,34,40)/t20-,21+,28-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO				lincs	LSM-36141;	;formula	C31H41FN4O5
chebi:72386				lysophosphatidylethanolamine zwitterion 16:2		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	LPE(16:2)	C21H39NO7P	448.5128	lysophosphatidylethanolamine (16:2)	LPE 16:2		chebi:67274		formula	C21H39NO7P
chebi:127675				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide		QTKSJTZHLLMPJE-GSHUGGBRSA-N	461.576	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CNC)[C@H](C)CO	InChI=1S/C23H31N3O5S/c1-16-14-26(17(2)15-27)23(28)12-18-11-19(9-10-21(18)31-22(16)13-24-3)25-32(29,30)20-7-5-4-6-8-20/h4-11,16-17,22,24-25,27H,12-15H2,1-3H3/t16-,17+,22+/m0/s1	C23H31N3O5S		chebi:35358		lincs	LSM-39232;	;formula	C23H31N3O5S
chebi:133346				12-oxo-20-hydroxy--leukotriene B4(1-)		CZWPUWRHQBAXJS-RBQYXHKQSA-M	C(C(/C=C/C=C/C=C\\[C@H](CCCC([O-])=O)O)=O)/C=C\\CCCCCO	C20H29O5	349.442	12-oxo-20-hydroxy--leukotriene B4	InChI=1S/C20H30O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,19,21,23H,1-2,6,10-12,15-17H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9-/t19-/m1/s1		chebi:62942		formula	C20H29O5
chebi:101489				LSM-12852		InChI=1S/C31H34F3N3O4/c1-20-16-37(21(2)18-38)29(39)27-14-7-6-13-26(27)25-12-5-4-9-22(25)19-41-28(20)17-36(3)30(40)35-24-11-8-10-23(15-24)31(32,33)34/h4-15,20-21,28,38H,16-19H2,1-3H3,(H,35,40)/t20-,21+,28-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=CC(=C4)C(F)(F)F)[C@H](C)CO	569.616	C31H34F3N3O4	HSJIFMVKIOATEF-GTNJKRJXSA-N				lincs	LSM-12852;	;formula	C31H34F3N3O4
chebi:95950				(8S,9S)-9-[(dimethylamino)methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C)N=N2)[C@H](C)CO	InChI=1S/C17H31N5O3/c1-13-8-22(14(2)11-23)17(24)6-5-7-21-9-15(18-19-21)12-25-16(13)10-20(3)4/h9,13-14,16,23H,5-8,10-12H2,1-4H3/t13-,14+,16+/m0/s1	353.460	C17H31N5O3	WAHUPRWPWKVPJH-SQWLQELKSA-N		chebi:24995		lincs	LSM-7329;	;formula	C17H31N5O3
chebi:81882				Mercuric oxide		HgO	QYZBCWXZSYTIOY-UHFFFAOYSA-N	InChI=1S/Hg.O/q+2;-2	216.59000	[O--].[Hg++]				cas	21908-53-2;	;kegg	C18670;	;formula	HgO
chebi:38413				(S)-lamenallenic acid		(+)-Lamenallensaeure	(S,E)-5,6,16-octadecatrienoic acid	(+)-lamenallenic acid	(R,E)-octadeca-5,6,16-trienoic acid	[H]C(CCCC(O)=O)=C=CCCCCCCCC\\C=C\\C	(+)-trans-octadeca-5,6,16-trienoic acid	278.42960	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,12,14H,4-11,15-17H2,1H3,(H,19,20)/b3-2+/t13-/m1/s1	IHBRXZJPXHXMCN-YWVDXFKGSA-N	(+)-trans-5,6,16-octadecatrienoic acid	C18H30O2	(5S,16E)-octadeca-5,6,16-trienoic acid		chebi:38396		pmid	16742552;	;formula	C18H30O2;	;reaxys	4136861
chebi:51921				heptadienal		heptadienals		chebi:51688		
chebi:48512				pyranmonocarboxylic acid		pyranmonocarboxylic acids		chebi:25384		formula	
chebi:26034				phosphatidylinositol 3-phosphate		PI(3)P	PtdIns3P	phosphatidylinositol 3-phosphates		chebi:26036		pmid	18927492;	;formula	
chebi:87444				beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc		C41H68N4O29	1080.98800	PYVZOBKWBVIUCT-BNRXCGEASA-N	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-alpha-D-GalNAc	InChI=1S/C41H68N4O29/c1-11(51)42-21-15(55)5-41(40(64)65,73-34(21)25(57)16(56)6-46)74-35-30(62)39(69-20(10-50)32(35)71-37-22(43-12(2)52)28(60)26(58)17(7-47)67-37)70-31-19(9-49)68-38(23(29(31)61)44-13(3)53)72-33-24(45-14(4)54)36(63)66-18(8-48)27(33)59/h15-39,46-50,55-63H,5-10H2,1-4H3,(H,42,51)(H,43,52)(H,44,53)(H,45,54)(H,64,65)/t15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+,32-,33+,34+,35+,36-,37-,38-,39-,41-/m0/s1	GalNAcb1-4(Neu5Aca2-3)Galb1-4GlcNAcb1-3GalNAca	alpha-Neu5Ac-(2->3)-[beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-alpha-D-GalNAc	2-acetamido-2-deoxy-beta-D-galactosyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]4NC(C)=O)[C@H](NC(C)=O)[C@H]3O)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O				pmid	25568069;	;formula	C41H68N4O29
chebi:74630				glycosyloxyisoflavone		isoflavone glycosides	glycosyloxyisoflavones	isoflavone glycoside		chebi:38757		formula	
chebi:105813				4-[[3-(4-nitrophenyl)-1-phenyl-4-pyrazolyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione		473.533	C22H15N7O2S2	ARJQCZAEQUEAPX-UHFFFAOYSA-N	C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)[N+](=O)[O-])C=NN4C(=NNC4=S)C5=CC=CS5	InChI=1S/C22H15N7O2S2/c30-29(31)18-10-8-15(9-11-18)20-16(14-27(26-20)17-5-2-1-3-6-17)13-23-28-21(24-25-22(28)32)19-7-4-12-33-19/h1-14H,(H,25,32)				lincs	LSM-17174;	;formula	C22H15N7O2S2
chebi:103880				1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(2-phenylethenyl)-1-pyridin-1-iumyl]ethanone		358.411	C23H20NO3	C1COC2=C(O1)C=CC(=C2)C(=O)C[N+]3=CC=C(C=C3)C=CC4=CC=CC=C4	OJKCNTHDYHCWIV-UHFFFAOYSA-N	InChI=1S/C23H20NO3/c25-21(20-8-9-22-23(16-20)27-15-14-26-22)17-24-12-10-19(11-13-24)7-6-18-4-2-1-3-5-18/h1-13,16H,14-15,17H2/q+1				lincs	LSM-15233;	;formula	C23H20NO3
chebi:103536				4,4,4-trifluoro-N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	C30H47F3N4O6	NPRRWKGRZALGNG-SRCYTUNASA-N	InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)35-23-10-11-25-24(15-23)28(40)37(21(4)18-38)16-20(3)26(42-14-8-7-9-22(5)43-25)17-36(6)27(39)12-13-30(31,32)33/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H2,34,35,41)/t20-,21+,22-,26+/m1/s1	616.714		chebi:24995		lincs	LSM-14880;	;formula	C30H47F3N4O6
chebi:64506				(Z)-nonadeca-1,14-diene		InChI=1S/C19H36/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3,10,12H,1,4-9,11,13-19H2,2H3/b12-10-	C19H36	CCCC\\C=C/CCCCCCCCCCCC=C	264.48910	MYTTWBLCPBFMFR-BENRWUELSA-N	(14Z)-nonadeca-1,14-diene				pmid	21531827;	;formula	C19H36
chebi:107802				3-[2-(4-fluorophenyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid ethyl ester		XSDFSUHYPCZHMG-UHFFFAOYSA-N	C18H18FN3O3	343.353	CCOC(=O)CCC1=C(N=C2C=C(NN2C1=O)C3=CC=C(C=C3)F)C	InChI=1S/C18H18FN3O3/c1-3-25-17(23)9-8-14-11(2)20-16-10-15(21-22(16)18(14)24)12-4-6-13(19)7-5-12/h4-7,10,21H,3,8-9H2,1-2H3				lincs	LSM-19179;	;formula	C18H18FN3O3
chebi:69562				lobophytumin D		272.46810	C20H32	CC(C)=CCCC(=C)[C@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1	MVDYCHZUKVXVBG-SLFFLAALSA-N	(2S,4aR,8aR)-4a,8-dimethyl-2-(6-methylhepta-1,5-dien-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene	InChI=1S/C20H32/c1-15(2)8-6-9-16(3)18-11-13-20(5)12-7-10-17(4)19(20)14-18/h8,10,18-19H,3,6-7,9,11-14H2,1-2,4-5H3/t18-,19-,20+/m0/s1				pmid	21954851;	;formula	C20H32;	;reaxys	21975505
chebi:94736				1-methyl-2-[2-(3-methyl-2-thiophenyl)ethenyl]-5,6-dihydro-4H-pyrimidine		InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3	C12H16N2S	CC1=C(SC=C1)C=CC2=NCCCN2C	220.335	NVEPPWDVLBMNMB-UHFFFAOYSA-N				lincs	LSM-5826;	;formula	C12H16N2S
chebi:86850				lignin cw compound-3036		C18H18O6	330.110338296	COC1=CC=CC=C1O/C(=C\\C2=CC(=C(C(=C2)OC)O)OC)/C=O	FCTXZIHAGUDQMU-JYRVWZFOSA-N	InChI=1S/C18H18O6/c1-21-14-6-4-5-7-15(14)24-13(11-19)8-12-9-16(22-2)18(20)17(10-12)23-3/h4-11,20H,1-3H3/b13-8-		chebi:51683		formula	C18H18O6
chebi:64267				5-methyltetrahydrosarcinapterin(4-)		C36H50N7O19P	5-methyltetrahydrosarcinapterin tetraanion	1-[4-({(1R)-1-[(6S,7S)-2-amino-5,7-dimethyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]-5-O-[5-O-({[(2S)-4-carboxylato-1-{[(1S)-1,3-dicarboxylatopropyl]amino}-1-oxobutan-2-yl]oxy}phosphinato)-alpha-DD-ribofuranosyl]-1-deoxy-D-ribitol	5-methyl-5,6,7,8-tetrahydrosarcinapterin(4-)	915.79150	5-methyltetrahydrosarcinapterin	InChI=1S/C36H54N7O19P/c1-15(26-16(2)39-31-27(43(26)3)33(54)42-36(37)41-31)38-18-6-4-17(5-7-18)12-20(44)28(50)21(45)13-59-35-30(52)29(51)23(61-35)14-60-63(57,58)62-22(9-11-25(48)49)32(53)40-19(34(55)56)8-10-24(46)47/h4-7,15-16,19-23,26,28-30,35,38,44-45,50-52H,8-14H2,1-3H3,(H,40,53)(H,46,47)(H,48,49)(H,55,56)(H,57,58)(H4,37,39,41,42,54)/p-4/t15-,16+,19+,20+,21-,22+,23-,26+,28+,29-,30-,35+/m1/s1	DVZXLRSUEMKBID-XVKAKHOPSA-J	[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C		chebi:35753		metacyc	CPD-9;	;formula	C36H50N7O19P
chebi:128816				[(1S,2aS,8bS)-2-(benzenesulfonyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol		LAXPPDRCOQDHEG-ZACQAIPSSA-N	C17H18N2O3S	InChI=1S/C17H18N2O3S/c20-11-16-17-13-8-4-5-9-14(13)18-10-15(17)19(16)23(21,22)12-6-2-1-3-7-12/h1-9,15-18,20H,10-11H2/t15-,16-,17+/m1/s1	C1[C@@H]2[C@@H]([C@H](N2S(=O)(=O)C3=CC=CC=C3)CO)C4=CC=CC=C4N1	330.403				lincs	LSM-40368;	;formula	C17H18N2O3S
chebi:18046		chebi:20325	chebi:11966	chebi:11968	chebi:1793		4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde		2-hydroxy-4-carboxymuconate semialdehyde	C7H6O6	InChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/b4-1+,5-3+	OC(=O)C(\\O)=C/C(=C\\C=O)C(O)=O	(2E,4E)-2-hydroxy-4-(2-oxoethylidene)pent-2-enedioic acid	YOMOLPRSDGXHCY-CLLRDSTBSA-N	4-Carboxy-2-hydroxymuconate semialdehyde	4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde	4-Carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde	186.11894		chebi:23022		cas	28345-81-5;	;um-bbd_compid	c0192;	;kegg	C04484;	;formula	C7H6O6
chebi:63308				mycinamicin III(1+)		mycinamicin III	CC[C@H]1OC(=O)\\C=C\\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\C=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC	[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-2-O-methyl-beta-D-allopyranoside	mycinamicin III cation	InChI=1S/C36H59NO11/c1-10-28-25(19-44-36-34(43-9)32(42)30(40)24(6)46-36)13-11-12-14-27(38)21(3)17-22(4)33(20(2)15-16-29(39)47-28)48-35-31(41)26(37(7)8)18-23(5)45-35/h11-16,20-26,28,30-36,40-42H,10,17-19H2,1-9H3/p+1/b13-11+,14-12+,16-15+/t20-,21+,22-,23+,24+,25+,26-,28+,30+,31+,32+,33+,34+,35-,36+/m0/s1	FPIDCOOKEJFXFI-WKUFBULYSA-O	C36H60NO11	682.86170				formula	C36H60NO11
chebi:98156				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,2-oxazole-5-carboxamide		416.472	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C21H28N4O5/c1-13-10-22-14(2)12-29-18-9-15(24-20(26)17-7-8-23-30-17)5-6-16(18)21(27)25(3)11-19(13)28-4/h5-9,13-14,19,22H,10-12H2,1-4H3,(H,24,26)/t13-,14-,19+/m0/s1	C21H28N4O5	UYCGUZMTEQILNL-CKFHNAJUSA-N		chebi:24995		lincs	LSM-9535;	;formula	C21H28N4O5
chebi:58308				5-amino-4-chloro-2-(2-oxidomuconoyl)pyridazin-3(2H)-one(2-)		283.62500	InChI=1S/C10H8ClN3O5/c11-8-5(12)4-13-14(10(8)19)9(18)6(15)2-1-3-7(16)17/h1-4,15H,12H2,(H,16,17)/p-2/b3-1+,6-2-	RXGRVLKXOCEHND-HTNNJDHISA-L	5-amino-4-chloro-2-(2-oxidomuconoyl)pyridazin-3(2H)-one dianion	Nc1cnn(C(=O)C(\\[O-])=C\\C=C\\C([O-])=O)c(=O)c1Cl	C10H6ClN3O5	6-(4-amino-5-chloro-6-oxopyridazin-1(6H)-yl)-5-oxido-6-oxohexa-2,4-dienoate		chebi:35757		formula	C10H6ClN3O5
chebi:59732				N-methylglucamine		1-deoxy-1-(methylamino)-D-glucitol	megluminum	meglumina	CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	195.21360	N-methyl-D-glucamine	C7H17NO5	1-deoxy-1-methylaminosorbitol	MBBZMMPHUWSWHV-BDVNFPICSA-N	meglumine	InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1				wikipedia	Meglumine;	;cas	6284-40-8;	;lincs	LSM-5424;	;kegg	D01796;	;formula	C7H17NO5;	;beilstein	385906;	;pmid	24273165	24257040;	;reaxys	385906
chebi:123909				4-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[[1-oxo-3-(1-piperidinyl)propyl]amino]ethyl]-3-oxanyl]benzamide		InChI=1S/C23H34FN3O4/c24-18-6-4-17(5-7-18)23(30)26-20-9-8-19(31-21(20)16-28)10-12-25-22(29)11-15-27-13-2-1-3-14-27/h4-7,19-21,28H,1-3,8-16H2,(H,25,29)(H,26,30)/t19-,20-,21+/m0/s1	C23H34FN3O4	WNYASTHCVUIKOZ-PCCBWWKXSA-N	435.533	C1CCN(CC1)CCC(=O)NCC[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=CC=C(C=C3)F				lincs	LSM-35351;	;formula	C23H34FN3O4
chebi:60997				(2R)-3-sulfopropanediol(1-)		155.15000	(R)-2,3-dihydroxypropane-1-sulfonate	(2R)-2,3-dihydroxypropane-1-sulfonate	YPFUJZAAZJXMIP-GSVOUGTGSA-M	OC[C@@H](O)CS([O-])(=O)=O	C3H7O5S	(2R)-3-sulfopropanediol	InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/p-1/t3-/m1/s1	(2R)-3-sulfopropanediol anion		chebi:77138		pmid	20150239;	;formula	C3H7O5S
chebi:59728				desmopressin acetate trihydrate		O.O.O.CC(O)=O.NC(=N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O	1-(3-mercaptopropionic acid)-8-D-arginine vasopression monoacetate trihydrate	1-deamino-8-D-arginine vasopressin acetate trihydrate	InChI=1S/C46H64N14O12S2.C2H4O2.3H2O/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25;1-2(3)4;;;/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52);1H3,(H,3,4);3*1H2/t28-,29+,30+,31+,32+,33+,34+;;;;/m1..../s1	desmopressin acetate hydrate	1-desamino-8-D-arginine vasopressin acetate trihydrate	1183.31500	1-{[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-D-arginylglycinamide acetate--water (1/3)	C48H74N14O17S2	desmopressin acetate	YNKFCNRZZPFMEX-XHPDKPNGSA-N	1-(3-mercaptopropanoic acid)-8-D-arginine vasopression monoacetate trihydrate				cas	62357-86-2;	;drugbank	DB00035;	;kegg	D02235;	;formula	C48H74N14O17S2
chebi:63224				8-oxo-dGMP(2-)		C10H12N5O8P	361.20470	InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/p-2/t3-,4+,5+/m0/s1	AQIVLFLYHYFRKU-VPENINKCSA-L	8-oxo-dGMP	Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1	2'-deoxy-8-oxo-5'-O-phosphonato-7,8-dihydroguanosine				pmid	1309939	15850400;	;formula	C10H12N5O8P;	;metacyc	CPD-12365
chebi:123822				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		557.681	RTXFVRNHBHIUDV-PKIAKLFDSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	C33H39N3O5	InChI=1S/C33H39N3O5/c1-22-18-36(23(2)21-37)33(39)29-17-26(34-32(38)25-11-12-25)13-16-30(29)41-31(22)20-35(3)19-24-9-14-28(15-10-24)40-27-7-5-4-6-8-27/h4-10,13-17,22-23,25,31,37H,11-12,18-21H2,1-3H3,(H,34,38)/t22-,23-,31+/m1/s1		chebi:35618		lincs	LSM-35264;	;formula	C33H39N3O5
chebi:81366				Zhebeinine		431.65110	C27H45NO3	IUKLSMSEHKDIIP-SWOAVMBCSA-N	InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,22+,23-,24+,25+,26-,27+/m1/s1	C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O				cas	135636-54-3;	;kegg	C17881;	;formula	C27H45NO3
chebi:50782				11-deoxycorticosterone pivalate		Deoxycorticosterone trimethylacetate	3,20-dioxopregn-4-en-21-yl 2,2-dimethylpropanoate	414.57752	Deoxycortone pivalate	DTMA	11-Deoxycorticosterone, pivalate	Desoxycorticosterone pivalate	InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21+,25-,26-/m0/s1	VVOIQBFMTVCINR-WWMZEODYSA-N	DOCP	Deoxycortone Trimethylacetate	C26H38O4	Desoxycortone Pivalate	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)COC(=O)C(C)(C)C	Deoxycorticosterone pivalate	Desoxycorticosterone Trimethylacetate		chebi:50784		cas	808-48-0;	;drugbank	DB01134;	;beilstein	3174879;	;formula	C26H38O4
chebi:17410		chebi:9490	chebi:15225		pteridine-2,4,6,7-tetrol		MVKRISPIRVEPFM-UHFFFAOYSA-N	Tetrahydroxypteridine	196.12052	Oc1nc(O)c2nc(O)c(O)nc2n1	C6H4N4O4	InChI=1S/C6H4N4O4/c11-3-1-2(9-6(14)10-3)8-5(13)4(12)7-1/h(H,7,12)(H3,8,9,10,11,13,14)	pteridine-2,4,6,7-tetrol				beilstein	791466;	;kegg	C03178;	;formula	C6H4N4O4
chebi:99836				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide		C25H30N4O4	C1CN(CCC1CC2=CC=CC=C2)C(=O)C[C@H]3C=C[C@H]([C@H](O3)CO)NC(=O)C4=NC=CN=C4	USGDOGGJJOICMT-MQSCRBSSSA-N	InChI=1S/C25H30N4O4/c30-17-23-21(28-25(32)22-16-26-10-11-27-22)7-6-20(33-23)15-24(31)29-12-8-19(9-13-29)14-18-4-2-1-3-5-18/h1-7,10-11,16,19-21,23,30H,8-9,12-15,17H2,(H,28,32)/t20-,21-,23-/m1/s1	450.531				lincs	LSM-11215;	;formula	C25H30N4O4
chebi:32069				Proxazole citrate		Proxazole citrate	C17H25N3O.C6H8O7				cas	132-35-4;	;kegg	D01650;	;formula	C17H25N3O.C6H8O7
chebi:38749				dihydroxyflavanone		dihydroxyflavanones		chebi:24697		formula	
chebi:60455				1-O-linoleoyl-2-O-oleoyl-3-O-alpha-D-galactosyl-sn-glycerol		781.11070	WSLQQXBIZJMBGG-KHGZHRTQSA-N	C45H80O10	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	InChI=1S/C45H80O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,38-39,42-46,49-51H,3-10,12,14-16,21-37H2,1-2H3/b13-11-,19-17-,20-18-/t38-,39+,42-,43-,44+,45-/m0/s1	(2R)-3-(alpha-D-galactopyranosyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate	BbGl-2f		chebi:63751		pdb	3ILP;	;pmid	20080535;	;formula	C45H80O10
chebi:73704				Val-Val		L-Val-L-Val	CC(C)[C@H](N)C(=O)N[C@@H](C(C)C)C(O)=O	valylvaline	C10H20N2O3	L-valyl-L-valine	H-Val-Val-OH	V-V	KRNYOVHEKOBTEF-YUMQZZPRSA-N	InChI=1S/C10H20N2O3/c1-5(2)7(11)9(13)12-8(6(3)4)10(14)15/h5-8H,11H2,1-4H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1	216.27740	H-L-Val-L-Val-OH		chebi:46761		cas	3918-94-3;	;hmdb	HMDB29140;	;pmid	8865315	7083754	9771614;	;formula	C10H20N2O3;	;reaxys	1727189
chebi:58920				(S)-piperazine-2-carboxylic acid zwitterion		(2S)-piperazin-1-ium-2-carboxylate	JSSXHAMIXJGYCS-BYPYZUCNSA-N	[O-]C(=O)[C@@H]1CNCC[NH2+]1	130.14510	C5H10N2O2	InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1	(S)-piperazine-2-carboxylate				formula	C5H10N2O2
chebi:79751				2-(3,5-dichlorophenylcarbamoyl)-1,2-dimethylcyclopropane-1-carboxylic acid		KIHJEJVWUXTXPZ-UHFFFAOYSA-N	302.15300	C13H13Cl2NO3	InChI=1S/C13H13Cl2NO3/c1-12(6-13(12,2)11(18)19)10(17)16-9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3,(H,16,17)(H,18,19)	2-[(3,5-dichlorophenyl)carbamoyl]-1,2-dimethylcyclopropanecarboxylic acid	CC1(CC1(C)C(=O)Nc1cc(Cl)cc(Cl)c1)C(O)=O		chebi:13248	chebi:23697	chebi:25384		cas	71937-45-6;	;kegg	C15249;	;reaxys	8394814;	;formula	C13H13Cl2NO3
chebi:123133				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		SVPAUNQWUYQQNC-QBXAIUQQSA-N	C23H28N2O7S	476.545	InChI=1S/C23H28N2O7S/c1-30-19-6-4-3-5-14(19)12-24-22(27)11-16-10-18-17-9-15(25-33(2,28)29)7-8-20(17)32-23(18)21(13-26)31-16/h3-9,16,18,21,23,25-26H,10-13H2,1-2H3,(H,24,27)/t16-,18+,21-,23-/m1/s1	COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C		chebi:35358		lincs	LSM-34575;	;formula	C23H28N2O7S
chebi:97867				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C27H36N4O4/c1-18-14-31(15-20-9-11-28-12-10-20)19(2)17-35-24-13-22(29-26(32)21-5-6-21)7-8-23(24)27(33)30(3)16-25(18)34-4/h7-13,18-19,21,25H,5-6,14-17H2,1-4H3,(H,29,32)/t18-,19+,25-/m1/s1	RHXUULWZVSTJED-HHJKRLRDSA-N	480.600	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4	C27H36N4O4		chebi:24995		lincs	LSM-9246;	;formula	C27H36N4O4
chebi:98535				methyl 2-[(1S,3R,4aR,9aS)-6-(1,3-benzodioxole-5-carbonylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate		C23H23NO8	HFIMGBHSBJMCIP-ZTVUFDKISA-N	COC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5	InChI=1S/C23H23NO8/c1-28-21(26)9-14-8-16-15-7-13(3-5-17(15)32-22(16)20(10-25)31-14)24-23(27)12-2-4-18-19(6-12)30-11-29-18/h2-7,14,16,20,22,25H,8-11H2,1H3,(H,24,27)/t14-,16-,20+,22+/m1/s1	441.432				lincs	LSM-9914;	;formula	C23H23NO8
chebi:29244				hypomanganate		MnO4	tetraoxidomanganate(3-)	manganate(V)	Hypomanganat	[O-][Mn]([O-])([O-])=O	[MnO4](3-)	Manganat(V)	118.93565	InChI=1S/Mn.4O/q;;3*-1	RFYHRLFROMBLKN-UHFFFAOYSA-N	MnO4(3-)				gmelin	2042;	;formula	MnO4;	;molbase	16
chebi:130177				(2S,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H](N[C@@H]3C#N)CO	C16H18N2O	InChI=1S/C16H18N2O/c17-9-14-16(15(10-19)18-14)13-7-5-12(6-8-13)11-3-1-2-4-11/h3,5-8,14-16,18-19H,1-2,4,10H2/t14-,15+,16-/m1/s1	254.328	LOVFADHEILTMJX-OWCLPIDISA-N				lincs	LSM-41727;	;formula	C16H18N2O
chebi:115271				N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		427.560	UQDKPOMZCZHHDG-ZRGWGRIASA-N	InChI=1S/C20H33N3O5S/c1-7-29(25,26)21-16-8-9-18-17(10-16)20(24)23(5)12-19(27-6)14(2)11-22(4)15(3)13-28-18/h8-10,14-15,19,21H,7,11-13H2,1-6H3/t14-,15+,19-/m1/s1	C20H33N3O5S	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C)C		chebi:24995		lincs	LSM-26728;	;formula	C20H33N3O5S
chebi:130405				LSM-41954		497.535	CC(=O)N1[C@H]2CN3C(=CC=C(C3=O)C4=CCCCC4)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCC5=CC(=CC(=C5)F)F	C27H29F2N3O4	InChI=1S/C27H29F2N3O4/c1-15(34)32-23-13-31-22(8-7-20(27(31)36)17-5-3-2-4-6-17)25(32)24(21(23)14-33)26(35)30-12-16-9-18(28)11-19(29)10-16/h5,7-11,21,23-25,33H,2-4,6,12-14H2,1H3,(H,30,35)/t21-,23-,24+,25+/m0/s1	WKWCCHWXGWUPTF-VLYJIQRVSA-N		chebi:46770		lincs	LSM-41954;	;formula	C27H29F2N3O4
chebi:61195				beta-D-Tyvp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-OMe		methyl alpha-L-fucosyl-(1->3)-[beta-D-tyvelosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-N-acetyl-beta-D-glucosaminide	CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](C)[C@@H](O)C[C@@H]3O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O	beta-D-Tyvp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-OCH3	methyl alpha-L-fucopyranosyl-(1->3)-[3,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranoside	714.70990	QVZDTSLJUAXYHM-YNMCGEDCSA-N	beta-D-Tyv-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-OMe	InChI=1S/C29H50N2O18/c1-9-13(36)6-14(37)26(43-9)48-24-17(30-11(3)34)28(45-15(7-32)20(24)39)47-23-16(8-33)46-27(42-5)18(31-12(4)35)25(23)49-29-22(41)21(40)19(38)10(2)44-29/h9-10,13-29,32-33,36-41H,6-8H2,1-5H3,(H,30,34)(H,31,35)/t9-,10+,13+,14+,15-,16-,17-,18-,19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,29+/m1/s1	methyl 6-deoxy-alpha-L-galactopyranosyl-(1->3)-[3,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranoside	methyl alpha-L-fucopyranosyl-(1->3)-[beta-D-tyvelopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranoside	C29H50N2O18	beta-D-Tyv-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-OCH3				pmid	9007282	9147047;	;formula	C29H50N2O18;	;reaxys	7685037
chebi:118683				N-[(2-fluorophenyl)methyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		448.510	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC=CC=C3F	C22H25FN2O5S	HGNKQCISEGSFPB-QMMLZNLJSA-N	InChI=1S/C22H25FN2O5S/c1-15-6-9-18(10-7-15)31(28,29)25-20-11-8-17(30-21(20)14-26)12-22(27)24-13-16-4-2-3-5-19(16)23/h2-11,17,20-21,25-26H,12-14H2,1H3,(H,24,27)/t17-,20+,21+/m1/s1		chebi:35358		lincs	LSM-30132;	;formula	C22H25FN2O5S
chebi:125024				LSM-36486		InChI=1S/C26H25FN2/c27-23-8-4-7-21(15-23)16-29-17-24-26(25(18-29)28-24)22-13-11-20(12-14-22)10-9-19-5-2-1-3-6-19/h1-15,24-26,28H,16-18H2/t24-,25+,26?	C1[C@@H]2C([C@@H](N2)CN1CC3=CC(=CC=C3)F)C4=CC=C(C=C4)C=CC5=CC=CC=C5	DUWAUMJQFFNXKK-IQCGEYIDSA-N	C26H25FN2	384.489				lincs	LSM-36486;	;formula	C26H25FN2
chebi:133447				methyl-branched fatty acyl-L-carnitine		188.201	C8H14NO4R	C([C@@H](CC([O-])=O)OC(=O)*)[N+](C)(C)C	a methyl-branched fatty acyl-L-carnitine		chebi:75659		formula	C8H14NO4R
chebi:133737				acetyltaurine(1-)		166.177	2-acetamidoethanesulfonate	N-acetyltaurine(1-)	CXJAAWRLVGAKDV-UHFFFAOYSA-M	C(CS([O-])(=O)=O)NC(C)=O	2-(acetylamino)ethanesulfonate	2-acetamidoethane-1-sulfonate	C4H8NO4S	InChI=1S/C4H9NO4S/c1-4(6)5-2-3-10(7,8)9/h2-3H2,1H3,(H,5,6)(H,7,8,9)/p-1	N-acetyltaurinate	acetyltaurinate		chebi:33554		reaxys	3664502;	;formula	C4H8NO4S
chebi:119771				3-[4-(dimethylamino)phenyl]-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide		DRGNTWYQJADYTL-UHFFFAOYSA-N	CC1=CC=C(C=C1)C2=NN(C(C2)C3=CC=C(C=C3)N(C)C)C(=S)NC	C20H24N4S	352.498	InChI=1S/C20H24N4S/c1-14-5-7-15(8-6-14)18-13-19(24(22-18)20(25)21-2)16-9-11-17(12-10-16)23(3)4/h5-12,19H,13H2,1-4H3,(H,21,25)		chebi:23665		lincs	LSM-31215;	;formula	C20H24N4S
chebi:126105				1,3-benzodioxol-5-yl-[(8S,9S,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		InChI=1S/C27H30N2O5/c1-18(31)4-5-19-6-8-20(9-7-19)26-22-15-28(12-2-3-13-29(22)23(26)16-30)27(32)21-10-11-24-25(14-21)34-17-33-24/h6-11,14,18,22-23,26,30-31H,2-3,12-13,15-17H2,1H3/t18-,22+,23+,26-/m0/s1	C27H30N2O5	462.539	C[C@@H](C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O	UELXIDKHDZHDNE-WOYNUSMLSA-N				lincs	LSM-37672;	;formula	C27H30N2O5
chebi:89180				PC(20:3(5Z,8Z,11Z)/P-18:0)		PC(20:3w9/18:0)	PC(20:3/18:0)	796.153	C46H86NO7P	GPCho(20:3n9/18:0)	PC(20:3n9/18:0)	Lecithin	PC aa C38:3	[2-({3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	Phosphatidylcholine(20:3/18:0)	GPCho(20:3w9/18:0)	Phosphatidylcholine(38:3)	GPCho(20:3/18:0)	Phosphatidylcholine(20:3w9/18:0)	C(C(COC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)O/C=C\\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(20:3n9/18:0)	PLWKPRNKSDXLNG-KZWPABEFSA-N	GPCho(38:3)	1-Meadoyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphocholine	InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h20,22,25,27,31,33,38,41,45H,6-19,21,23-24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b22-20-,27-25-,33-31-,41-38-	PC(38:3)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08391;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H86NO7P;	;pmid	24023812
chebi:70424				31-demethylbuxaminol		[H][C@@]12CC[C@]3([H])C(=CC[C@]4(C)[C@]([H])([C@H](O)C[C@@]34C)[C@H](C)N(C)C)C=C1CC[C@@H]([C@@H]2C)N(C)C	C27H46N2O	KDKFZGZVPVIBCE-XZSYSDQVSA-N	InChI=1S/C27H46N2O/c1-17-21-10-11-22-20(15-19(21)9-12-23(17)29(7)8)13-14-26(3)25(18(2)28(5)6)24(30)16-27(22,26)4/h13,15,17-18,21-25,30H,9-12,14,16H2,1-8H3/t17-,18+,21+,22-,23+,24-,25+,26-,27+/m1/s1	414.66690				pmid	20954721;	;formula	C27H46N2O
chebi:24309				glutaconic acid		Glutaconic acid	Pent-2-ene-1,5-dioic acid	2-Pentenedioic acid	130.09874	XVOUMQNXTGKGMA-UHFFFAOYSA-N	pent-2-enedioic acid	[H]C(CC(O)=O)=CC(O)=O	InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)	C5H6O4		chebi:36129		cas	1724-02-3;	;reaxys	1759560;	;formula	C5H6O4;	;pmid	853337	21431622	23859237
chebi:97420				1-[(2R,3S,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2,5-difluorophenyl)urea		C1C[C@@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3CC3)CO)NC(=O)NC4=C(C=CC(=C4)F)F	C20H25F2N5O3	HBSXUOUHADHDTK-QOKNQOGYSA-N	421.442	InChI=1S/C20H25F2N5O3/c21-13-3-5-15(22)17(9-13)24-20(29)23-16-6-4-14(30-19(16)11-28)7-8-27-10-18(25-26-27)12-1-2-12/h3,5,9-10,12,14,16,19,28H,1-2,4,6-8,11H2,(H2,23,24,29)/t14-,16-,19-/m0/s1				lincs	LSM-8799;	;formula	C20H25F2N5O3
chebi:77214				(19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoate		InChI=1S/C34H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-33H2,1H3,(H,35,36)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCC([O-])=O	(19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoate	all-cis-tetratriaconta-19,22,25,28,31-pentaenoate	C34:5(omega-3)(1-)	497.81570	C34H57O2	OQBHZICSYJDNSX-JLNKQSITSA-M	(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoate		chebi:76567	chebi:78087	chebi:58950		formula	C34H57O2
chebi:91557				8-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione		InChI=1S/C22H30N2O4/c25-20-13-22(9-3-4-10-22)14-21(26)24(20)12-6-5-11-23-15-17-16-27-18-7-1-2-8-19(18)28-17/h1-2,7-8,17,23H,3-6,9-16H2	386.485	C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCNCC3COC4=CC=CC=C4O3	C22H30N2O4	HCVRCHQFYYZPHT-UHFFFAOYSA-N				lincs	LSM-1352;	;formula	C22H30N2O4
chebi:262350				4-nitrobenzoic acid		4-Nitrodracylic acid	p-Nitrodracylic acid	4-nitrobenzoic acid	InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)	p-Nitrobenzenecarboxylic acid	1-Carboxy-4-nitrobenzene	167.11890	Nitrodracylic acid	OTLNPYWUJOZPPA-UHFFFAOYSA-N	OC(=O)c1ccc(cc1)[N+]([O-])=O	p-Nitrobenzoic acid	C7H5NO4		chebi:25553		wikipedia	4-Nitrobenzoic_acid;	;cas	62-23-7;	;pdbechem	4NB;	;kegg	C18625;	;formula	C7H5NO4;	;gmelin	240788;	;beilstein	973593;	;pmid	21485294	24068503;	;reaxys	973593
chebi:66609				lespeflorin D1		C26H30O5	(3R)-7-hydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one	InChI=1S/C26H30O5/c1-15(2)6-8-18-22(27)12-10-17(25(18)30-5)21-14-31-26-19(9-7-16(3)4)23(28)13-11-20(26)24(21)29/h6-7,10-13,21,27-28H,8-9,14H2,1-5H3/t21-/m0/s1	COc1c(ccc(O)c1CC=C(C)C)[C@@H]1COc2c(CC=C(C)C)c(O)ccc2C1=O	422.51340	XCHYGHACCAXWJR-NRFANRHFSA-N		chebi:72739	chebi:72740		reaxys	19089532;	;formula	C26H30O5;	;pmid	19132934
chebi:77579				(8Z,11Z,14Z)-icosatrien-1-ol		C20H36O	InChI=1S/C20H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h6-7,9-10,12-13,21H,2-5,8,11,14-20H2,1H3/b7-6-,10-9-,13-12-	RGZQELKPKWCNQW-QNEBEIHSSA-N	(8Z,11Z,14Z)-icosa-8,11,14-trien-1-ol	(8Z,11Z,14Z)-eicosatrien-1-ol	292.49920	CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCCO		chebi:77396		reaxys	1873659;	;formula	C20H36O
chebi:109081				2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one		InChI=1S/C17H13NO6S/c19-13(11-5-6-14-15(9-11)24-8-7-23-14)10-18-17(20)12-3-1-2-4-16(12)25(18,21)22/h1-6,9H,7-8,10H2	359.355	C1COC2=C(O1)C=CC(=C2)C(=O)CN3C(=O)C4=CC=CC=C4S3(=O)=O	C17H13NO6S	RLZFUGVEEJGLAF-UHFFFAOYSA-N				lincs	LSM-20479;	;formula	C17H13NO6S
chebi:62063				chondroitin sulfate E anion		[chondroitin]-4,6-disulfate anion	chondroitin 4',6'-disulfate anion	chondroitin-4,6-disulfate	chondroitin sulfate E polyanion	(C14H18NO17S2)n		chebi:62196		formula	(C14H18NO17S2)n
chebi:16291		chebi:18980	chebi:596	chebi:19006	chebi:11497	chebi:11240		1-alkyl-2-acetyl-sn-glycerol		CC(=O)O[C@@H](CO)CO[*]	1-Alkyl-2-acetyl-sn-glycerol	a 1-O-alkyl-2-acetyl-sn-glycerol	133.12260	1-O-Alkyl-2-acetyl-sn-glycerol	1-alkyl-2-acetyl-sn-glycerols	2-Acetyl-1-alkyl-sn-glycerol	C5H9O4R		chebi:598	chebi:75882		kegg	C03820;	;formula	C5H9O4R
chebi:78351				amantadine sulfate		adamantan-1-amine sulfate	amantadine sulphate	OS(O)(=O)=O.NC12CC3CC(CC(C3)C1)C2.NC12CC3CC(CC(C3)C1)C2	InChI=1S/2C10H17N.H2O4S/c2*11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-5(2,3)4/h2*7-9H,1-6,11H2;(H2,1,2,3,4)	C20H36N2O4S	400.57600	Amantadine sulphate	MYWTWSQFJLXGGQ-UHFFFAOYSA-N				wikipedia	Amantadine;	;pmcid	PMC3967140;	;formula	C20H36N2O4S;	;cas	31377-23-8;	;drugbank	DB00915;	;pmid	6523982	16492838	16710757	21666589	15057520	18540467	22550086	2709063	8665560	3374720	20639853	11981240	11003631	19056273	10907729	8821076	19894299	12618292	24045608	17089682	12971972	19066095	12774015	11454179
chebi:72085				phosphatidylserine 42:0(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	C48H93NO10P	PS 42:0	PS(42:0)	phosphatidylserine(42:0)	875.2265		chebi:57262		formula	C48H93NO10P
chebi:132803				UDP-N-acetyl-alpha-D-galactosamine 4,6-bissulfate		UDP-N-acetyl-D-galactosamine 4,6-bissulfate	C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)COS(=O)(=O)O)OS(=O)(=O)O)O)NC(=O)C)(=O)O)(=O)O	LPADIYKTUSHKJJ-ACMLXWNCSA-N	C17H27N3O23P2S2	InChI=1S/C17H27N3O23P2S2/c1-6(21)18-10-12(24)14(42-47(34,35)36)8(5-38-46(31,32)33)40-16(10)41-45(29,30)43-44(27,28)37-4-7-11(23)13(25)15(39-7)20-3-2-9(22)19-17(20)26/h2-3,7-8,10-16,23-25H,4-5H2,1H3,(H,18,21)(H,27,28)(H,29,30)(H,19,22,26)(H,31,32,33)(H,34,35,36)/t7-,8-,10-,11-,12-,13-,14+,15-,16-/m1/s1	767.483		chebi:16544		kegg	C04589;	;formula	C17H27N3O23P2S2
chebi:101373				1-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		AADVJQLQUVDEBP-GQIGUUNPSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C	C22H36N4O4	InChI=1S/C22H36N4O4/c1-14(2)23-22(28)24-17-8-9-18-19(10-17)30-13-16(4)25(5)11-15(3)20(29-7)12-26(6)21(18)27/h8-10,14-16,20H,11-13H2,1-7H3,(H2,23,24,28)/t15-,16+,20-/m1/s1	420.546		chebi:24995		lincs	LSM-12737;	;formula	C22H36N4O4
chebi:95321				2-(4-methyl-1H-benzimidazol-2-yl)-3-(5-nitro-2-furanyl)-2-propenenitrile		InChI=1S/C15H10N4O3/c1-9-3-2-4-12-14(9)18-15(17-12)10(8-16)7-11-5-6-13(22-11)19(20)21/h2-7H,1H3,(H,17,18)	CC1=C2C(=CC=C1)NC(=N2)C(=CC3=CC=C(O3)[N+](=O)[O-])C#N	MQFZWJTXPQRJEY-UHFFFAOYSA-N	294.265	C15H10N4O3				lincs	LSM-6677;	;formula	C15H10N4O3
chebi:117186				N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-dioxo-1$l^\{4\},4-benzothiazine-6-carboxamide		C18H18N2O4S	InChI=1S/C18H18N2O4S/c1-20-15-9-13(5-8-16(15)25(23)11-17(20)21)18(22)19-10-12-3-6-14(24-2)7-4-12/h3-9H,10-11H2,1-2H3,(H,19,22)	358.413	CN1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)NCC3=CC=C(C=C3)OC	AQWOKNZRXXHZFI-UHFFFAOYSA-N				lincs	LSM-28635;	;formula	C18H18N2O4S
chebi:122439				1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea		354.445	CCCNC(=O)N[C@@H]1C=C[C@H](O[C@@H]1CO)CC(=O)N2CCN(CC2)C	AVCGIXMUPLIHTE-RRFJBIMHSA-N	InChI=1S/C17H30N4O4/c1-3-6-18-17(24)19-14-5-4-13(25-15(14)12-22)11-16(23)21-9-7-20(2)8-10-21/h4-5,13-15,22H,3,6-12H2,1-2H3,(H2,18,19,24)/t13-,14+,15+/m0/s1	C17H30N4O4				lincs	LSM-33882;	;formula	C17H30N4O4
chebi:96942				4-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		C26H29FN4O5S	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=NC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	InChI=1S/C26H29FN4O5S/c1-17-14-31(18(2)16-32)26(33)23-12-20(19-8-10-28-11-9-19)13-29-25(23)36-24(17)15-30(3)37(34,35)22-6-4-21(27)5-7-22/h4-13,17-18,24,32H,14-16H2,1-3H3/t17-,18+,24-/m0/s1	OLGOXCLKPVLFFW-RHGYRFJNSA-N	528.598				lincs	LSM-8321;	;formula	C26H29FN4O5S
chebi:117596				N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		JFWSYQFTTWMPPF-FIXDAVPBSA-N	C27H42F3N3O5	InChI=1S/C27H42F3N3O5/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)38-20(3)8-6-7-13-37-24(18)16-32(4)5/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19-,20-,24+/m1/s1	545.636	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-29045;	;formula	C27H42F3N3O5
chebi:97497				N-[(1S,3S,4aR,9aS)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C28H32N2O7/c31-14-25-27-21(12-19(36-25)13-26(32)29-17-4-2-1-3-5-17)20-11-18(7-9-22(20)37-27)30-28(33)16-6-8-23-24(10-16)35-15-34-23/h6-11,17,19,21,25,27,31H,1-5,12-15H2,(H,29,32)(H,30,33)/t19-,21+,25-,27-/m0/s1	VAJXXPPWCPTEHE-OSHLHTJISA-N	508.564	C1CCC(CC1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	C28H32N2O7				lincs	LSM-8876;	;formula	C28H32N2O7
chebi:61927				alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)		alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate	C102H174N2O72P2(C5H8)n	D-Glc-alpha-(1->3)-D-Glc-alpha-(1->3)-D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol	alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol		chebi:15926		pmid	15987956	19929855	15044395;	;formula	C102H174N2O72P2(C5H8)n
chebi:63838				(24S)-7alpha,24-dihydroxycholest-4-en-3-one		(24S)-7alpha,24-dihydroxycholest-4-en-3-one	C27H44O3	416.63650	LFFHZNXDGBQZCO-GXKBHXPCSA-N	4-cholesten-7alpha,24(S)-diol-3-one	InChI=1S/C27H44O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C		chebi:48701		formula	C27H44O3
chebi:47904		chebi:20434	chebi:1888		4-maleylacetoacetic acid		200.14552	(2Z)-4,6-dioxooct-2-enedioic acid	InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1-	C8H8O6	4-Maleylacetoacetic acid	4-Maleylacetoacetate	OC(=O)CC(=O)CC(=O)\\C=C/C(O)=O	GACSIVHAIFQKTC-UPHRSURJSA-N		chebi:36145	chebi:67265		beilstein	1726100;	;cas	5698-52-2;	;kegg	C01036;	;knapsack	C00007508;	;formula	200.14552	C8H8O6
chebi:109189				2-chloro-N-(2-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide		MCYVKFXWVMREIA-UHFFFAOYSA-N	CC1=CC2=C(C=C1)NC(=O)C3=C(O2)C=CC(=C3)NC(=O)CCl	C16H13ClN2O3	InChI=1S/C16H13ClN2O3/c1-9-2-4-12-14(6-9)22-13-5-3-10(18-15(20)8-17)7-11(13)16(21)19-12/h2-7H,8H2,1H3,(H,18,20)(H,19,21)	316.740		chebi:35618		lincs	LSM-20586;	;formula	C16H13ClN2O3
chebi:41				(+)-piperitone		152.23340	d-Piperitone	CC(C)[C@@H]1CCC(C)=CC1=O	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m0/s1	(S)-piperitone	(+)-Piperitone	C10H16O	YSTPAHQEHQSRJD-VIFPVBQESA-N	(6S)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one	(S)-3-methyl-6-(1-methylethyl)-2-cyclohexen-1-one	alpha-Piperitone		chebi:48933		cas	6091-50-5;	;kegg	C09885;	;formula	C10H16O;	;lipid_maps_instance	LMPR0102090024;	;beilstein	2042974;	;reaxys	2042974;	;knapsack	C00003054
chebi:39171				nitenpyram		270.71500	C11H15ClN4O2	CFRPSFYHXJZSBI-UHFFFAOYSA-N	[H]C(=C(NC)N(CC)Cc1ccc(Cl)nc1)[N+]([O-])=O	N-[(6-chloropyridin-3-yl)methyl]-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine	InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3		chebi:39172		beilstein	8553513;	;pmid	21714058	10789501;	;formula	C11H15ClN4O2;	;reaxys	8553513
chebi:24580				hexenoic acid		C6H10O2	hexenoic acid	hexenoic acids		chebi:25413	chebi:59554		formula	C6H10O2
chebi:166				(+)-isodihydrocarvone		152.23344	(2S,5R)-2-methyl-5-isopropenylcyclohexanone	(1S,4R)-isodihydrocarvone	AZOCECCLWFDTAP-DTWKUNHWSA-N	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1	C10H16O	(2S,5R)-5-isopropenyl-2-methylcyclohexanone	(1S,4R)-Iso-dihydrocarvone	C[C@H]1CC[C@H](CC1=O)C(C)=C	(1S,4R)-p-menth-8-en-2-one	(2S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanone		chebi:23733		beilstein	3030530;	;kegg	C11401;	;knapsack	C00010947;	;formula	C10H16O;	;lipid_maps_instance	LMPR0102090036
chebi:125134				N,N-dimethyl-3-[4-[(1R,5S)-3-(2-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzamide		C27H29N3O3S	ZRGYSENWLYOUNG-MAOIWGCQSA-N	CC1=CC=CC=C1S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC(=CC=C5)C(=O)N(C)C	InChI=1S/C27H29N3O3S/c1-18-7-4-5-10-25(18)34(32,33)30-16-23-26(24(17-30)28-23)20-13-11-19(12-14-20)21-8-6-9-22(15-21)27(31)29(2)3/h4-15,23-24,26,28H,16-17H2,1-3H3/t23-,24+,26?	475.605				lincs	LSM-36596;	;formula	C27H29N3O3S
chebi:130547				1-[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone		InChI=1S/C27H31N3O6/c1-28-20-9-18(34-3)5-6-19(20)25-26(28)21(11-31)29(10-17-4-7-22-23(8-17)36-16-35-22)13-27(25)14-30(15-27)24(32)12-33-2/h4-9,21,31H,10-16H2,1-3H3/t21-/m1/s1	LGXGWQIJIWVKAO-OAQYLSRUSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)COC)CC5=CC6=C(C=C5)OCO6)CO	C27H31N3O6	493.553				lincs	LSM-42096;	;formula	C27H31N3O6
chebi:105164				2-[[3-butyl-6-(4-morpholinyl)-4-oxo-2-quinazolinyl]thio]-N-(3-methoxyphenyl)acetamide		InChI=1S/C25H30N4O4S/c1-3-4-10-29-24(31)21-16-19(28-11-13-33-14-12-28)8-9-22(21)27-25(29)34-17-23(30)26-18-6-5-7-20(15-18)32-2/h5-9,15-16H,3-4,10-14,17H2,1-2H3,(H,26,30)	KZEVQLAEFAQOPI-UHFFFAOYSA-N	CCCCN1C(=O)C2=C(C=CC(=C2)N3CCOCC3)N=C1SCC(=O)NC4=CC(=CC=C4)OC	482.597	C25H30N4O4S				lincs	LSM-16527;	;formula	C25H30N4O4S
chebi:90473				L-isoleucine 2-naphthylamide		N(C([C@H]([C@H](CC)C)N)=O)C=1C=CC2=C(C1)C=CC=C2	256.343	N-isoleucyl-2-aminonaphthalene	N-(2-naphthyl)-L-isoleucinamide	N-(beta-naphthyl)-L-isoleucinamide	CEZPKIGJZWWHJT-NHYWBVRUSA-N	L-isoleucine beta-naphthylamide	InChI=1S/C16H20N2O/c1-3-11(2)15(17)16(19)18-14-9-8-12-6-4-5-7-13(12)10-14/h4-11,15H,3,17H2,1-2H3,(H,18,19)/t11-,15-/m0/s1	C16H20N2O	N-naphthalen-2-yl-L-isoleucinamide		chebi:22475	chebi:88330		reaxys	9132945;	;formula	C16H20N2O
chebi:62457		chebi:64430		(17Z)-protosta-17(20),24-dien-3beta-ol		protostadienol	InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,23-26,31H,9,11-19H2,1-8H3/b22-21-/t23-,24-,25-,26-,28-,29-,30-/m0/s1	(3beta,8alpha,9beta,13alpha,14beta,17Z)-dammara-17,24-dien-3beta-ol	protosta-17(20)Z,24-dien-3beta-ol	[H][C@@]12CC[C@@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@]3(C)[C@@]1(C)CC\\C2=C(/C)CCC=C(C)C	(17Z)-protosta-17(20),24-dien-3beta-ol	(17Z)-ent-10alpha-dammara-17,24-dien-3alpha-ol	CKYVHRSYUPJCLG-PTZNGALWSA-N	C30H50O	426.71740		chebi:36836		reaxys	2545048;	;formula	C30H50O;	;pmid	19216560	19415934	19951700
chebi:28432		chebi:1948	chebi:20488		4alpha-methylcholest-8-en-3beta-ol		SCEZIHJVTBQOLS-GDNVEGMJSA-N	C28H48O	InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23?,24+,26+,27-,28+/m1/s1	[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3)[C@H](C)CCCC(C)C	4alpha-Methylcholesta-8-en-3beta-ol	4alpha-methylcholest-8-en-3beta-ol	400.68012		chebi:35348		kegg	C05110;	;formula	C28H48O
chebi:67340				Veraguamide J		VJYQPLSJYQMFHT-PYYGQVSISA-N	CCCCC[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1C)C(C)C)C(C)C	C36H62N4O8	InChI=1S/C36H62N4O8/c1-13-14-15-18-26-24(10)31(41)37-27(20(2)3)33(43)39(12)29(22(6)7)36(46)48-30(23(8)9)34(44)40-19-16-17-25(40)32(42)38(11)28(21(4)5)35(45)47-26/h20-30H,13-19H2,1-12H3,(H,37,41)/t24-,25-,26+,27-,28-,29-,30-/m0/s1	678.89950		chebi:35213		pmid	21488639;	;formula	C36H62N4O8
chebi:39416				N-benzoylurea		1-Benzoylurea	NC(=O)NC(=O)c1ccccc1	HRYILSDLIGTCOP-UHFFFAOYSA-N	C8H8N2O2	InChI=1S/C8H8N2O2/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)	N-carbamoylbenzamide	164.16140	N-(aminocarbonyl)benzamide	Benzoylurea				cas	614-22-2;	;beilstein	2045538;	;reaxys	2045538;	;formula	C8H8N2O2
chebi:62583				mycolic acid analogue		mycolic acid analogues		chebi:27283	chebi:35819	chebi:59845		
chebi:78771				ascarylopyranose		3,6-dideoxy-L-arabino-hexopyranose	KYPWIZMAJMNPMJ-JMSAOHGTSA-N	C[C@@H]1OC(O)[C@H](O)C[C@H]1O	148.15710	C6H12O4	InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5+,6?/m0/s1	3,6-dideoxy-L-mannopyranose		chebi:30944	chebi:38131		formula	C6H12O4
chebi:46885		chebi:43169	chebi:43085		2'-(4-hydroxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole		2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE	4-[6-(4-methylpiperazin-1-yl)-1H,3'H-2,5'-bibenzimidazol-2'-yl]phenol	425.50584	C25H25N6O	INAAIJLSXJJHOZ-UHFFFAOYSA-O	InChI=1S/C25H24N6O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29)/p+1	4-[2'-(4-hydroxyphenyl)-1H,3'H-2,5'-bibenzimidazol-6-yl]-1-methylpiperazin-1-ium	[H]Oc1c([H])c([H])c(c([H])c1[H])-c1nc2c([H])c([H])c(c([H])c2n1[H])-c1nc2c([H])c([H])c(c([H])c2n1[H])N1C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])C1([H])[H]	C25H24N6O				pdbechem	HT	HOE;	;formula	C25H24N6O	425.50584	C25H25N6O
chebi:39386				noviflumuron		Noviflumuron	YTYGAJLZOJPJGH-UHFFFAOYSA-N	529.14019	N-({[3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino}carbonyl)-2,6-difluorobenzamide	FC(C(F)(F)F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)c(F)c1Cl	N-{[3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl}-2,6-difluorobenzamide	InChI=1S/C17H7Cl2F9N2O3/c18-5-4-8(29-15(32)30-13(31)9-6(20)2-1-3-7(9)21)11(22)10(19)12(5)33-17(27,28)14(23)16(24,25)26/h1-4,14H,(H2,29,30,31,32)	C17H7Cl2F9N2O3		chebi:35618	chebi:23697		cas	121451-02-3;	;pesticides	noviflumuron;	;kegg	C18876;	;formula	C17H7Cl2F9N2O3
chebi:108410				5-[(2-chlorophenyl)methylamino]-2-(3,4-dimethoxyphenyl)-4-oxazolecarbonitrile		369.802	COC1=C(C=C(C=C1)C2=NC(=C(O2)NCC3=CC=CC=C3Cl)C#N)OC	InChI=1S/C19H16ClN3O3/c1-24-16-8-7-12(9-17(16)25-2)18-23-15(10-21)19(26-18)22-11-13-5-3-4-6-14(13)20/h3-9,22H,11H2,1-2H3	YSMQLDBKVHIHFD-UHFFFAOYSA-N	C19H16ClN3O3				lincs	LSM-19786;	;formula	C19H16ClN3O3
chebi:37795				cyclo-nonaoxidotritungstate(1-)		O9W3	[W3O9](-)	[O-][W]1(=O)O[W](=O)(=O)O[W](=O)(=O)O1	RWZRYWXQDNSIGR-UHFFFAOYSA-N	hexaoxidotri-mu-oxido-triangulo-tritungstate(3W--W)(1-)	[W3O6(mu-O)3](-)	InChI=1S/9O.3W/q;;;;;;;;-1;;;	695.51460	cyclo-tri-mu-oxido-tris(dioxidotungstate)(1-)				gmelin	2234376;	;formula	O9W3
chebi:113302				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C26H40N6O4/c1-19-13-32(20(2)17-33)26(34)6-5-9-31-15-22(27-28-31)18-36-25(19)16-29(3)14-21-7-8-23-24(12-21)35-11-10-30(23)4/h7-8,12,15,19-20,25,33H,5-6,9-11,13-14,16-18H2,1-4H3/t19-,20+,25-/m0/s1	500.635	VRVGAAPGNIASDT-DFIYOIEZSA-N	C26H40N6O4	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-24713;	;formula	C26H40N6O4
chebi:96158				N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		552.641	YBZIDMTZSSULOY-SEXOINJZSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3)O[C@@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@H](C)CO	InChI=1S/C29H32N2O7S/c1-19-15-31(20(2)17-32)39(34,35)28-12-10-22(21-7-5-4-6-8-21)13-26(28)38-27(19)16-30(3)29(33)23-9-11-24-25(14-23)37-18-36-24/h4-14,19-20,27,32H,15-18H2,1-3H3/t19-,20-,27-/m1/s1	C29H32N2O7S				lincs	LSM-7537;	;formula	C29H32N2O7S
chebi:36493				isomenthone		rel-(1R,4R)-p-menthan-3-one	isomenthone	rel-(2R,5R)-2-isopropyl-5-methylcyclohexanone	cis-5-methyl-2-(1-methylethyl)cyclohexanone	(2R,5R)-rel-5-methyl-2-(1-methylethyl)cyclohexanone	rel-(2R,5R)-5-methyl-2-(propan-2-yl)cyclohexanone	C10H18O	(Z)-p-menthan-3-one	cis-p-menthan-3-one		chebi:36742		cas	491-07-6;	;beilstein	3195564;	;formula	C10H18O
chebi:88239				(5Z,9Z,12Z,15Z)-octadecatetraenoyl-containing glycerolipid		259.407	*C(=O)CCC/C=C\\CC/C=C\\C/C=C\\C/C=C\\CC	a (5Z,9Z,12Z,15Z)-octadecatetraenoyl-containing glycerolipid	C18H27OR		chebi:33308		formula	C18H27OR
chebi:113592				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C28H40N4O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC=CC=C3)[C@@H](C)CO	496.643	ZPQZMRPPCAYKJS-SWYRRKHMSA-N	InChI=1S/C28H40N4O4/c1-19(2)29-28(35)30-24-11-12-25-23(13-24)14-27(34)32(21(4)18-33)15-20(3)26(36-25)17-31(5)16-22-9-7-6-8-10-22/h6-13,19-21,26,33H,14-18H2,1-5H3,(H2,29,30,35)/t20-,21+,26+/m1/s1				lincs	LSM-25024;	;formula	C28H40N4O4
chebi:91000				resolvin E1(1-)		(5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate	resolvin E1	AOPOCGPBAIARAV-OTBJXLELSA-M	C20H29O5	349.442	(5S,12R,18R)-trihydroxy-(6Z,8E,10E,14Z,16E)-eicosapentaenoate	InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/p-1/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1	(5S,12R,18R)-trihydroxy-(6Z,8E,10E,14Z,16E)-icosapentaenoate	RvE1(1-)	C(\\[C@H](CCCC([O-])=O)O)=C\\C=C\\C=C\\[C@@H](C\\C=C/C=C/[C@@H](CC)O)O		chebi:76567	chebi:59835	chebi:62937	chebi:57560		pmid	16757471	15753205;	;formula	C20H29O5;	;metacyc	CPD66-57
chebi:132379				wilforol B		InChI=1S/C29H38O4/c1-17-18-7-9-27(4)20(19(18)15-21(30)23(17)31)8-10-28(5)22-16-26(3,24(32)33)12-11-25(22,2)13-14-29(27,28)6/h7-9,15,22,30-31H,10-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27-,28+,29-/m1/s1	450.611	C29H38O4	[C@]12(C=CC3=C(C=C(C(=C3C)O)O)C1=CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C	CBCMYJMFDLVEHM-MNCHQJGTSA-N	(2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,14,14a,14b-dodecahydropicene-2-carboxylic acid		chebi:35868		reaxys	7343296;	;formula	C29H38O4
chebi:100144				LSM-11523		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@H](C)CO	594.724	InChI=1S/C31H38N4O6S/c1-19-15-35(20(2)17-36)31(37)29-28(25-13-9-10-14-26(25)34(29)6)24-12-8-7-11-23(24)18-40-27(19)16-33(5)42(38,39)30-21(3)32-41-22(30)4/h7-14,19-20,27,36H,15-18H2,1-6H3/t19-,20+,27+/m0/s1	HAVPCKYPPPKWEI-ASHZAFPQSA-N	C31H38N4O6S		chebi:46867		lincs	LSM-11523;	;formula	C31H38N4O6S
chebi:114882				[3-(phenylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]cyanamide		C11H13N5	InChI=1S/C11H13N5/c12-7-13-11-14-8-16(9-15-11)6-10-4-2-1-3-5-10/h1-5H,6,8-9H2,(H2,13,14,15)	ZETWHUQIVXOREE-UHFFFAOYSA-N	C1NC(=NCN1CC2=CC=CC=C2)NC#N	215.255		chebi:18000		lincs	LSM-26344;	;formula	C11H13N5
chebi:90484				1-(1Z-octadecenyl)-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine		754.073	AFHNYJFSTNQXTK-MTROFRMRSA-N	InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,35,38,42H,3-10,12,14-16,18,20-21,23,25-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-,24-22-,38-35-/t42-/m1/s1	PE P-18:0/20:3	PE(P-18:0/20:3(8Z,11Z,14Z))	C43H80NO7P	P(OC[C@@H](CO/C=C\\CCCCCCCCCCCCCCCC)OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(=O)(OCCN)O	(17Z,21R)-27-amino-24-hydroxy-24-oxo-19,23,25-trioxa-24lambda(5)-phosphaheptacos-17-en-21-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	1-(1Z-octadecenyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-glycero-3-phosphoethanolamine		chebi:17476		hmdb	HMDB11384;	;formula	C43H80NO7P;	;lipid_maps_instance	LMGP02030055
chebi:88090				(7Z)-3-oxohexadecenoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(7Z)-3-oxohexadec-7-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	(7Z)-3-ketohexadecenoyl-coenzyme A	BUCIFQOXNYHEOO-YDGGZUKGSA-N	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(CCC/C=C\\CCCCCCCC)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	(7Z)-3-oxohexadecenoyl-coenzyme A	(7Z)-3-ketohexadecenoyl-CoA	C37H62N7O18P3S	InChI=1S/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h11-12,23-24,26,30-32,36,48-49H,4-10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b12-11-/t26-,30-,31-,32+,36-/m1/s1	1017.913		chebi:15489	chebi:51006	chebi:33184		formula	C37H62N7O18P3S
chebi:93575				LSM-4020		373.448	CC1=CC=C(C=C1)CN2C(=O)[C@H]3CC4=C(C(N3C2=O)(C)C)NC5=CC=CC=C45	C23H23N3O2	InChI=1S/C23H23N3O2/c1-14-8-10-15(11-9-14)13-25-21(27)19-12-17-16-6-4-5-7-18(16)24-20(17)23(2,3)26(19)22(25)28/h4-11,19,24H,12-13H2,1-3H3/t19-/m1/s1	XLHDISIHIXXBEP-LJQANCHMSA-N				lincs	LSM-4020;	;formula	C23H23N3O2
chebi:101172				3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-[[4-(2-pyridinyl)phenyl]methyl]amino]butyl]urea		XSSRKRLNCLGOQF-XJGOYTCSSA-N	508.629	C29H37FN4O3	InChI=1S/C29H37FN4O3/c1-21(17-34(22(2)20-35)29(36)32-26-14-12-25(30)13-15-26)28(37-4)19-33(3)18-23-8-10-24(11-9-23)27-7-5-6-16-31-27/h5-16,21-22,28,35H,17-20H2,1-4H3,(H,32,36)/t21-,22-,28+/m1/s1	C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)CC2=CC=C(C=C2)C3=CC=CC=N3)OC				lincs	LSM-12541;	;formula	C29H37FN4O3
chebi:98080				N-[(2S,4aR,12aS)-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclohexanecarboxamide		InChI=1S/C30H36FN3O5/c1-34-25-13-12-22(16-28(35)32-17-20-9-5-6-10-24(20)31)39-27(25)18-38-26-14-11-21(15-23(26)30(34)37)33-29(36)19-7-3-2-4-8-19/h5-6,9-11,14-15,19,22,25,27H,2-4,7-8,12-13,16-18H2,1H3,(H,32,35)(H,33,36)/t22-,25+,27+/m0/s1	CEZHWMAQWNYMAY-GEWUYGHSSA-N	537.623	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCCCC4)CC(=O)NCC5=CC=CC=C5F	C30H36FN3O5				lincs	LSM-9459;	;formula	C30H36FN3O5
chebi:29045		chebi:6652	chebi:25117	chebi:14558		maleamic acid		(2Z)-4-amino-4-oxobut-2-enoic acid	(Z)-4-amino-4-oxo-2-butenoic acid	maleic monoamide	NC(=O)\\C=C/C(O)=O	C4H5NO3	FSQQTNAZHBEJLS-UPHRSURJSA-N	InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-	(Z)-3-carbamoyl acrylic acid	Maleamic acid	115.08744		chebi:79020	chebi:35735		kegg	C01596;	;formula	C4H5NO3;	;cas	557-24-4;	;metacyc	MALEAMATE;	;reaxys	1721339;	;pmid	10742217	22530095
chebi:133588				1,2,3-benzenetriol monosulfate		pyrogallol monosulfate	1,2,3-benzenetriol monosulfates	pyrogallol monosulfates		chebi:37919		formula	
chebi:52974				tetracosanoyl-CoA		MOYMQYZWIUKGGY-JBKAVQFISA-N	Lignoceroyl-coa	C24:0-CoA	Lignoceroyl-coenzyme A	C24:0-coenzyme A	S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetracosanethioate	1118.15600	C45H82N7O17P3S	tetracosanoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(tetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}	Tetracosanoyl-CoA	InChI=1S/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/t34-,38-,39-,40+,44-/m1/s1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	Lignoceroyl-CoA		chebi:61910		cas	24305-30-4;	;kegg	C16529;	;hmdb	HMDB06526;	;pmid	17139608	8519780;	;formula	C45H82N7O17P3S
chebi:121631				2-[(dimethylamino)methyl]-4-spiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]one		323.433	InChI=1S/C20H25N3O/c1-23(2)13-16-21-18-15-9-5-4-8-14(15)12-20(10-6-3-7-11-20)17(18)19(24)22-16/h4-5,8-9H,3,6-7,10-13H2,1-2H3,(H,21,22,24)	WZMANQMGHXGGLB-UHFFFAOYSA-N	C20H25N3O	CN(C)CC1=NC(=O)C2=C(N1)C3=CC=CC=C3CC24CCCCC4				lincs	LSM-33074;	;formula	C20H25N3O
chebi:99473				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-6-oxo-N-phenyl-7-(3-pyridinyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		ZBGRYIWHFJMRFQ-MYSJAJEPSA-N	COCC(=O)N1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CN=CC=C4)[C@H]([C@@H]1C(=O)NC5=CC=CC=C5)CO	C26H26N4O5	474.509	InChI=1S/C26H26N4O5/c1-35-15-22(32)30-23-19(20(14-31)24(30)25(33)28-17-7-3-2-4-8-17)13-29-21(23)10-9-18(26(29)34)16-6-5-11-27-12-16/h2-12,19-20,23-24,31H,13-15H2,1H3,(H,28,33)/t19-,20-,23+,24-/m1/s1				lincs	LSM-10852;	;formula	C26H26N4O5
chebi:88303				(S)-lorglumide sodium		481.389	sodium 4-{[(2S)-4-carboxylato-1-(dipentylamino)-1-oxobutan-2-yl]carbamoyl}-1,2-dichlorobenzene	ClC1=C(C=C(C(=O)N[C@@H](CCC(=O)[O-])C(N(CCCCC)CCCCC)=O)C=C1)Cl.[Na+]	C22H31Cl2N2NaO4	InChI=1S/C22H32Cl2N2O4.Na/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16;/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28);/q;+1/p-1/t19-;/m0./s1	JCNPYMDDOUQTBK-FYZYNONXSA-M				formula	C22H31Cl2N2NaO4
chebi:121649				6-(4-chlorophenyl)-4-(methylthio)-2-oxo-1H-pyridine-3-carbonitrile		276.743	C13H9ClN2OS	VJOADGFNWKRPBG-UHFFFAOYSA-N	InChI=1S/C13H9ClN2OS/c1-18-12-6-11(16-13(17)10(12)7-15)8-2-4-9(14)5-3-8/h2-6H,1H3,(H,16,17)	CSC1=C(C(=O)NC(=C1)C2=CC=C(C=C2)Cl)C#N				lincs	LSM-33092;	;formula	C13H9ClN2OS
chebi:59858				benzyl bromide		C7H7Br	InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2	AGEZXYOZHKGVCM-UHFFFAOYSA-N	Bromophenylmethane	171.03400	Phenylmethyl bromide	alpha-bromotoluene	BrCc1ccccc1	(bromomethyl)benzene				wikipedia	Benzyl_bromide;	;beilstein	358801;	;formula	C7H7Br;	;cas	100-39-0;	;pmid	23795619	22772355;	;reaxys	385801
chebi:86094				1-tetradecanoyl-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine		Phosphatidylcholine(14:0/18:2w6)	GPCho(14:0/18:2w6)	(2R)-2-{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}-3-(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(14:0/18:2(9Z,12Z))	Phosphatidylcholine(14:0/18:2n6)	C40H76NO8P	1-Myristoyl-2-linoleoyl-sn-glycero-3-phosphocholine	GPCho(14:0/18:2)	InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h14,16,19-20,38H,6-13,15,17-18,21-37H2,1-5H3/b16-14-,20-19-/t38-/m1/s1	CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	Phosphatidylcholine(14:0/18:2)	PC(14:0/18:2w6)	730.00710	PC(14:0/18:2n6)	PC(14:0/18:2)	IWXJKHSPEQSQMD-GMGFYYQASA-N	GPCho(14:0/18:2n6)		chebi:66848	chebi:87691		hmdb	HMDB07874;	;formula	C40H76NO8P;	;lipid_maps_instance	LMGP01010496
chebi:106025				1-methoxy-N-[4-(pyridin-4-ylmethyl)phenyl]-2-naphthalenecarboxamide		UEYVGLOXNLBJLK-UHFFFAOYSA-N	368.429	COC1=C(C=CC2=CC=CC=C21)C(=O)NC3=CC=C(C=C3)CC4=CC=NC=C4	InChI=1S/C24H20N2O2/c1-28-23-21-5-3-2-4-19(21)8-11-22(23)24(27)26-20-9-6-17(7-10-20)16-18-12-14-25-15-13-18/h2-15H,16H2,1H3,(H,26,27)	C24H20N2O2		chebi:48739		lincs	LSM-17386;	;formula	C24H20N2O2
chebi:93438				2-fluoro-N-(8-hydroxy-5-quinolinyl)benzenesulfonamide		318.324	C15H11FN2O3S	InChI=1S/C15H11FN2O3S/c16-11-5-1-2-6-14(11)22(20,21)18-12-7-8-13(19)15-10(12)4-3-9-17-15/h1-9,18-19H	C1=CC=C(C(=C1)F)S(=O)(=O)NC2=C3C=CC=NC3=C(C=C2)O	XCWKQRAFROWWIM-UHFFFAOYSA-N				lincs	LSM-3841;	;formula	C15H11FN2O3S
chebi:34319				3,3'-Dihydroxyhexestrol		CCC(C(CC)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1	3,3'-Dihydroxyhexestrol	C18H22O4	InChI=1S/C18H22O4/c1-3-13(11-5-7-15(19)17(21)9-11)14(4-2)12-6-8-16(20)18(22)10-12/h5-10,13-14,19-22H,3-4H2,1-2H3	302.366	4,4'-(1,2-Diethylethylene)dipyrocatechol	SQJDIVYCVVFMOZ-UHFFFAOYSA-N				cas	79199-51-2;	;kegg	C14243;	;formula	C18H22O4
chebi:102913				LSM-14259		CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C=CC4=CC=CC=C4)[C@@H]1N2C(=O)C5=CC=NC=C5)CO	498.574	InChI=1S/C29H30N4O4/c1-2-14-31-27(35)25-22(18-34)24-17-32-23(26(25)33(24)29(37)21-12-15-30-16-13-21)11-10-20(28(32)36)9-8-19-6-4-3-5-7-19/h3-13,15-16,22,24-26,34H,2,14,17-18H2,1H3,(H,31,35)/t22-,24-,25+,26+/m1/s1	QXUUMNXHRNLNCE-BPHNFWMXSA-N	C29H30N4O4		chebi:26420	chebi:33859		lincs	LSM-14259;	;formula	C29H30N4O4
chebi:25238				methoxybenzoic acid		methoxybenzoic acids		chebi:51683	chebi:22723		formula	
chebi:95276				3-(3,4-dichlorophenyl)-N-(4,5-dihydrothiazol-2-yl)-2-propenamide		ICJZSDARRFSAJS-UHFFFAOYSA-N	InChI=1S/C12H10Cl2N2OS/c13-9-3-1-8(7-10(9)14)2-4-11(17)16-12-15-5-6-18-12/h1-4,7H,5-6H2,(H,15,16,17)	C12H10Cl2N2OS	C1CSC(=N1)NC(=O)C=CC2=CC(=C(C=C2)Cl)Cl	301.193				lincs	LSM-6609;	;formula	C12H10Cl2N2OS
chebi:105527				N-(3-chloro-4-methylphenyl)-4-oxo-3,10-dihydro-2H-pyrimido[1,2-a]benzimidazole-2-carboxamide		InChI=1S/C18H15ClN4O2/c1-10-6-7-11(8-12(10)19)20-17(25)14-9-16(24)23-15-5-3-2-4-13(15)21-18(23)22-14/h2-8,14H,9H2,1H3,(H,20,25)(H,21,22)	C18H15ClN4O2	CC1=C(C=C(C=C1)NC(=O)C2CC(=O)N3C4=CC=CC=C4NC3=N2)Cl	354.791	NZCVHGWFGORENA-UHFFFAOYSA-N				lincs	LSM-16890;	;formula	C18H15ClN4O2
chebi:83953				omega-hydroxygeranylgeraniol		16-hydroxy-(2E,6E,10E)-geranylgeraniol	16-Hydroxygeranylgeraniol	C\\C(CO)=C/CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CO	CLOPQFCHWDTGFD-BMTMAWCHSA-N	C20H34O2	306.48280	(2E,6E,10E,14E)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraene-1,16-diol	InChI=1S/C20H34O2/c1-17(10-6-12-19(3)14-15-21)8-5-9-18(2)11-7-13-20(4)16-22/h9-10,13-14,21-22H,5-8,11-12,15-16H2,1-4H3/b17-10+,18-9+,19-14+,20-13+		chebi:26199		pmid	19933331;	;knapsack	C00022094;	;formula	C20H34O2;	;reaxys	3614302
chebi:63825				tamoxifen N-oxide		CC\\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)(C)=O)cc1	C26H29NO2	(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine oxide	YAASNACECBQAFW-QPLCGJKRSA-N	InChI=1S/C26H29NO2/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)29-20-19-27(2,3)28/h5-18H,4,19-20H2,1-3H3/b26-25-	387.51400		chebi:35618		cas	75504-34-6;	;kegg	C16545;	;pmid	11545399	7138577	19166339;	;formula	C26H29NO2;	;reaxys	8504138
chebi:95046				3-bromo-2-oxopropanoic acid		InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)	166.958	C3H3BrO3	C(C(=O)C(=O)O)Br	PRRZDZJYSJLDBS-UHFFFAOYSA-N		chebi:25754		lincs	LSM-6288;	;formula	C3H3BrO3
chebi:99605				(5S,6R,9R)-14-acetamido-N-cyclohexyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		C26H40N4O5	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC3CCCCC3	InChI=1S/C26H40N4O5/c1-17-14-30(26(33)28-20-9-7-6-8-10-20)18(2)16-35-23-13-21(27-19(3)31)11-12-22(23)25(32)29(4)15-24(17)34-5/h11-13,17-18,20,24H,6-10,14-16H2,1-5H3,(H,27,31)(H,28,33)/t17-,18-,24-/m1/s1	RKXWIVMHHDVODV-QZTZHPFYSA-N	488.621		chebi:24995		lincs	LSM-10984;	;formula	C26H40N4O5
chebi:35059				alpha-Eucaine		MJMZACWQGQGLBI-UHFFFAOYSA-N	InChI=1S/C19H27NO4/c1-17(2)12-19(16(22)23-6,13-18(3,4)20(17)5)24-15(21)14-10-8-7-9-11-14/h7-11H,12-13H2,1-6H3	alpha-Eucaine	COC(=O)C1(CC(C)(C)N(C)C(C)(C)C1)OC(=O)c1ccccc1	C19H27NO4	333.423		chebi:36054		cas	470-68-8;	;kegg	C14166;	;formula	C19H27NO4
chebi:49575		chebi:4494	chebi:49574		diazepam		methyl diazepinone	Diazepam	AAOVKJBEBIDNHE-UHFFFAOYSA-N	C16H13ClN2O	CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc12	7-chloro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one	Valium	284.74000	InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3				wikipedia	Diazepam;	;lincs	LSM-2359;	;kegg	C06948	D00293;	;formula	C16H13ClN2O	284.74000;	;beilstein	754371;	;pdbechem	DZP;	;reaxys	754371;	;cas	439-14-5;	;hmdb	HMDB14967;	;gmelin	124061;	;drugbank	DB00829;	;pmid	11925051	16780966	16365514
chebi:132201				11(S)-hydroxy-14(S),15(S)-hepoxilin A3(1-)		11(S)-hydroxy-14(S),15(S)-epoxy-5(Z),8(Z),12(E)-icosatrienoate(1-)	335.459	C20H31O4	C(CCCC)[C@H]1[C@H](\\C=C\\[C@H](C/C=C\\C/C=C\\CCCC([O-])=O)O)O1	11(S)-hydroxy-14(S),15(S)-epoxy-(5Z,8Z,12E)-eicosatrienoate	InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/p-1/b6-4-,10-7-,16-15+/t17-,18-,19-/m0/s1	14(S),15(S)-HxA3(1-)	WLMZMBKVRPUYIG-CHDPIHKSSA-M	(5Z,8Z,11S,12E)-11-hydroxy-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,12-trienoate		chebi:62938		pmid	21046276;	;formula	C20H31O4
chebi:9053				sclareol		labd-14-ene-8,13-diol	sclareol	(13R)-Labd-14-ene-8,13-diol	XVULBTBTFGYVRC-HHUCQEJWSA-N	InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1	(1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol	[H][C@@]12CC[C@@](C)(O)[C@H](CC[C@@](C)(O)C=C)[C@@]1(C)CCCC2(C)C	C20H36O2	308.49860				wikipedia	Sclareol;	;beilstein	2054148;	;kegg	C09183;	;hmdb	HMDB36827;	;formula	C20H36O2;	;cas	515-03-7;	;pmid	22834731	23502334	16527443	23133579;	;knapsack	C00000894;	;reaxys	2054148
chebi:109125				N-[5-[2-(4-chloroanilino)-4-thiazolyl]-4-methyl-2-thiazolyl]-2-furancarboxamide		C18H13ClN4O2S2	CC1=C(SC(=N1)NC(=O)C2=CC=CO2)C3=CSC(=N3)NC4=CC=C(C=C4)Cl	InChI=1S/C18H13ClN4O2S2/c1-10-15(27-18(20-10)23-16(24)14-3-2-8-25-14)13-9-26-17(22-13)21-12-6-4-11(19)5-7-12/h2-9H,1H3,(H,21,22)(H,20,23,24)	QKEWXZJHCYKZLR-UHFFFAOYSA-N	416.907				lincs	LSM-20523;	;formula	C18H13ClN4O2S2
chebi:116367				2-[(3-oxo-1-cyclohexenyl)amino]benzonitrile		C1CC(=CC(=O)C1)NC2=CC=CC=C2C#N	C13H12N2O	InChI=1S/C13H12N2O/c14-9-10-4-1-2-7-13(10)15-11-5-3-6-12(16)8-11/h1-2,4,7-8,15H,3,5-6H2	HCMIHVZZMOSHIE-UHFFFAOYSA-N	212.248		chebi:18379		lincs	LSM-27821;	;formula	C13H12N2O
chebi:113568				N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	C29H41N3O5S	543.720	InChI=1S/C29H41N3O5S/c1-21-17-32(22(2)20-33)29(34)26-16-24(30-38(35,36)25-12-8-5-9-13-25)14-15-27(26)37-28(21)19-31(3)18-23-10-6-4-7-11-23/h5,8-9,12-16,21-23,28,30,33H,4,6-7,10-11,17-20H2,1-3H3/t21-,22-,28-/m0/s1	DAPIBIRMBOQELH-VPYPWEPUSA-N		chebi:35358		lincs	LSM-25000;	;formula	C29H41N3O5S
chebi:111022				N-[(3R,9R,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C31H45N3O8S	KQLDLPDWVHVVHP-BCSOFFBWSA-N	619.772	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	InChI=1S/C31H45N3O8S/c1-21-16-34(22(2)19-35)31(36)26-15-25(32-43(5,37)38)10-12-27(26)42-23(3)8-6-7-13-39-30(21)18-33(4)17-24-9-11-28-29(14-24)41-20-40-28/h9-12,14-15,21-23,30,32,35H,6-8,13,16-20H2,1-5H3/t21-,22-,23-,30+/m1/s1		chebi:24995		lincs	LSM-22465;	;formula	C31H45N3O8S
chebi:92254				2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-2-propenamide		C20H20N2O3	C1=CC=C(C=C1)CCCCNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N	InChI=1S/C20H20N2O3/c21-14-17(12-16-9-10-18(23)19(24)13-16)20(25)22-11-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-10,12-13,23-24H,4-5,8,11H2,(H,22,25)	GWCNJMUSWLTSCW-UHFFFAOYSA-N	336.385		chebi:24689		lincs	LSM-2306;	;formula	C20H20N2O3
chebi:69994		chebi:70454		Mammea E/BB		C24H30O7	1-[5,7-Dihydroxy-8-(2-methylbutanoyl)-6-(3-methyl-2-buten-1-yl)-2-oxo-2H-chromen-4-yl]propyl acetate	430.49080	CIJFRPODNXMJFU-GUYCJALGSA-N	InChI=1S/C24H30O7/c1-7-13(5)21(27)20-23(29)15(10-9-12(3)4)22(28)19-16(11-18(26)31-24(19)20)17(8-2)30-14(6)25/h9,11,13,17,28-29H,7-8,10H2,1-6H3/t13-,17-/m0/s1	CC[C@H](C)C(=O)c1c(O)c(CC=C(C)C)c(O)c2c(cc(=O)oc12)[C@H](CC)OC(C)=O				pmid	20929261	21214226;	;formula	C24H30O7
chebi:103217				LSM-14561		SLFKQKCTISPXPS-RCCFBDPRSA-N	CCC1=CSC(=N1)N2[C@@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C=CC)CO	339.456	InChI=1S/C19H21N3OS/c1-3-5-13-6-8-14(9-7-13)18-16(10-20)22(17(18)11-23)19-21-15(4-2)12-24-19/h3,5-9,12,16-18,23H,4,11H2,1-2H3/t16-,17+,18+/m0/s1	C19H21N3OS				lincs	LSM-14561;	;formula	C19H21N3OS
chebi:31113				3-dimethylallyl-4-hydroxyphenylpyruvic acid		3-(3,3-dimethylallyl)-4-hydroxyphenylpyruvic acid	C14H16O4	CC(C)=CCc1cc(CC(=O)C(O)=O)ccc1O	3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-oxopropanoic acid	InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)	VRMYGSOHQOAIFX-UHFFFAOYSA-N	248.27440		chebi:35910		kegg	C12456;	;reaxys	21221638;	;metacyc	CPD-15467;	;formula	C14H16O4;	;pmid	12618544
chebi:48328				5-(1-hydroxypropan-2-yl)isolongifolane		5-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-yl)propan-1-ol	CC(CO)C1CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13	NEAZCCULCHXYSI-MWTYEHBWSA-N	264.44608	C18H32O	InChI=1S/C18H32O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h12-15,19H,6-11H2,1-5H3/t12?,13-,14?,15?,18-/m0/s1	5-[(1S,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-yl]propan-1-ol				patent	WO2007030963;	;formula	C18H32O
chebi:55317				tetramethylammonium bromide		[Br-].C[N+](C)(C)C	154.04900	C4H12BrN	N,N,N-trimethylmethanaminium bromide	TMAB	InChI=1S/C4H12N.BrH/c1-5(2,3)4;/h1-4H3;1H/q+1;/p-1	DDFYFBUWEBINLX-UHFFFAOYSA-M				cas	64-20-0;	;pmid	6196640	24804652;	;formula	C4H12BrN;	;reaxys	3620955
chebi:65885				Euphorbia diterpenoid 3		[H][C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]1(O)C(=O)[C@@]1(C)OC(C)(C)[C@@]3([H])C=C[C@@H](OC(C)=O)[C@@](COC(C)=O)([C@@H]2OC(C)=O)[C@]13[H]	WFNDYVPJVITXJR-JVQHIIJCSA-N	C33H40O11	InChI=1S/C33H40O11/c1-17-15-33(39)24(25(17)43-28(37)21-11-9-8-10-12-21)27(42-20(4)36)32(16-40-18(2)34)23(41-19(3)35)14-13-22-26(32)31(7,29(33)38)44-30(22,5)6/h8-14,17,22-27,39H,15-16H2,1-7H3/t17-,22-,23+,24+,25-,26-,27+,31-,32+,33+/m0/s1	(2aS,5R,5aR,6R,6aR,7S,8S,9aR,10aS,10bR)-5,6-bis(acetyloxy)-5a-[(acetyloxy)methyl]-9a-hydroxy-2,2,8,10a-tetramethyl-10-oxo-2a,5,5a,6,6a,7,8,9,9a,10,10a,10b-dodecahydro-2H-1-oxabenzo[cd]cyclopenta[g]azulen-7-yl benzoate	612.66410		chebi:47622	chebi:36054	chebi:37407	chebi:3992		pmid	12808253;	;formula	C33H40O11;	;reaxys	9459298
chebi:65374				aglafolin		C28H28O8	methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylate	InChI=1S/C28H28O8/c1-32-18-12-10-17(11-13-18)28-23(16-8-6-5-7-9-16)22(26(30)35-4)25(29)27(28,31)24-20(34-3)14-19(33-2)15-21(24)36-28/h5-15,22-23,25,29,31H,1-4H3/t22-,23-,25-,27+,28+/m1/s1	COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@]2([C@@H]1c1ccccc1)c1ccc(OC)cc1	aglafoline	492.51710	VFTGDXPPYSWBSO-GWNOIRNCSA-N	methyl rocaglate		chebi:25248		cas	143901-35-3;	;pmid	1327822	9214732;	;formula	C28H28O8;	;reaxys	7672470
chebi:116487				3-[[2-[[5-[(4-cyanophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid methyl ester		499.543	C26H21N5O4S	COC(=O)C1=CC(=CC=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)COC4=CC=C(C=C4)C#N	InChI=1S/C26H21N5O4S/c1-34-25(33)19-6-5-7-20(14-19)28-24(32)17-36-26-30-29-23(31(26)21-8-3-2-4-9-21)16-35-22-12-10-18(15-27)11-13-22/h2-14H,16-17H2,1H3,(H,28,32)	ODLZATUUFMMQHH-UHFFFAOYSA-N		chebi:48470		lincs	LSM-27942;	;formula	C26H21N5O4S
chebi:34701				Diethylstilbestrol dimethyl ether		VQOAQMIKPYNCMV-FMQUCBEESA-N	Diethylstilbestrol dimethyl ether	CC\\C(c1ccc(OC)cc1)=C(\\CC)c1ccc(OC)cc1	InChI=1S/C20H24O2/c1-5-19(15-7-11-17(21-3)12-8-15)20(6-2)16-9-13-18(22-4)14-10-16/h7-14H,5-6H2,1-4H3/b20-19+	296.404	(E)-1,1'-(1,2-Diethyl-1,2-ethenediyl)bis(4-methoxybenzene)	C20H24O2				cas	7773-34-4;	;kegg	C14391;	;formula	C20H24O2
chebi:92791				3-[(2-fluorophenyl)methyl]-5-methyl-4-thieno[3,4]pyrrolo[1,3-d]pyrimidinone		CN1C2=C(C3=C1C(=O)N(C=N3)CC4=CC=CC=C4F)SC=C2	InChI=1S/C16H12FN3OS/c1-19-12-6-7-22-15(12)13-14(19)16(21)20(9-18-13)8-10-4-2-3-5-11(10)17/h2-7,9H,8H2,1H3	MRDGOOFOWRUSLV-UHFFFAOYSA-N	313.351	C16H12FN3OS				lincs	LSM-2997;	;formula	C16H12FN3OS
chebi:28188		chebi:20120	chebi:1589		3-methylbut-3-enoyl-CoA		JBMJJWIKMZYESJ-ZMHDXICWSA-N	3-Methyl-vinylacetyl-CoA	3-methylbut-3-enoyl-coenzyme A	InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,36-37H,1,5-11H2,2-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1	CC(=C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	849.63594	C26H42N7O17P3S	3-methyl-vinylacetyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}		chebi:61905	chebi:51006	chebi:25271		kegg	C03466;	;pmid	15619721;	;formula	C26H42N7O17P3S
chebi:53025				L-galactose 1-phosphate		HXXFSFRBOHSIMQ-DHVFOXMCSA-N	InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6?/m0/s1	OC[C@@H]1OC(OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O	260.13580	L-galactopyranose-1-(dihydrogen phosphate)	C6H13O9P	1-O-phosphono-L-galactopyranose				pmid	19339506	15550539;	;formula	C6H13O9P
chebi:17666		chebi:13164	chebi:6296	chebi:21383		L-ribulose 5-phosphate		InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m0/s1	L-Ribulose 5-phosphate	FNZLKVNUWIIPSJ-CRCLSJGQSA-N	L-erythro-pent-2-ulose 5-(dihydrogen phosphate)	OCC(=O)[C@@H](O)[C@@H](O)COP(O)(O)=O	5-O-phosphono-L-ribulose	230.10980	5-O-phosphono-L-erythro-pent-2-ulose	L-ribulose 5-(dihydrogen phosphate)	C5H11O8P		chebi:37455		beilstein	6862306;	;pdbechem	HMS;	;kegg	C01101;	;formula	C5H11O8P;	;cas	4151-19-3	2922-69-2;	;knapsack	C00019543
chebi:102324				LSM-13677		VXNMHMGWLBIVRP-VLYJIQRVSA-N	480.600	CCN1[C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCCCN5CCOCC5	InChI=1S/C27H36N4O4/c1-2-30-23-17-31-22(10-9-20(27(31)34)19-7-4-3-5-8-19)25(30)24(21(23)18-32)26(33)28-11-6-12-29-13-15-35-16-14-29/h3-5,7-10,21,23-25,32H,2,6,11-18H2,1H3,(H,28,33)/t21-,23-,24+,25+/m0/s1	C27H36N4O4				lincs	LSM-13677;	;formula	C27H36N4O4
chebi:51278				thionoester		COSR2	60.07500	[*]C(=S)O[*]	thionoesters				formula	COSR2
chebi:57621				2-benzylsuccinate(2-)		2-benzylsuccinate dianion	[O-]C(=O)CC(Cc1ccccc1)C([O-])=O	206.19470	2-benzylsuccinate	InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2	2-benzylbutanedioate	C11H10O4	GTOFKXZQQDSVFH-UHFFFAOYSA-L		chebi:28965		beilstein	11518482;	;reaxys	18598205;	;formula	C11H10O4
chebi:128490				2-cyclopropyl-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		C26H37N3O4	InChI=1S/C26H37N3O4/c1-17(2)7-6-8-21-11-22-25(27-13-21)33-23(15-28(5)24(31)12-20-9-10-20)18(3)14-29(26(22)32)19(4)16-30/h11,13,17-20,23,30H,7,9-10,12,14-16H2,1-5H3/t18-,19+,23-/m1/s1	455.591	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)CC3CC3)[C@@H](C)CO	QINRKYVOKOFJKB-SELNLUPBSA-N		chebi:35618		lincs	LSM-40044;	;formula	C26H37N3O4
chebi:96167				N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		NHORSMPXTAJMFN-RLSLOFABSA-N	InChI=1S/C26H34N2O8S2/c1-19-16-28(20(2)18-29)38(32,33)26-13-8-21(7-6-14-34-4)15-24(26)36-25(19)17-27(3)37(30,31)23-11-9-22(35-5)10-12-23/h8-13,15,19-20,25,29H,14,16-18H2,1-5H3/t19-,20-,25-/m0/s1	C26H34N2O8S2	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO	566.690		chebi:35358		lincs	LSM-7546;	;formula	C26H34N2O8S2
chebi:119093				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3-oxanyl]benzamide		C27H28N2O4	HQJSXCNUPDQHFZ-SDHSZQHLSA-N	InChI=1S/C27H28N2O4/c30-18-25-24(29-27(32)21-9-5-2-6-10-21)16-15-23(33-25)17-26(31)28-22-13-11-20(12-14-22)19-7-3-1-4-8-19/h1-14,23-25,30H,15-18H2,(H,28,31)(H,29,32)/t23-,24-,25+/m1/s1	444.523	C1C[C@H]([C@@H](O[C@H]1CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3)CO)NC(=O)C4=CC=CC=C4				lincs	LSM-30542;	;formula	C27H28N2O4
chebi:104757				N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C28H44F3N3O5	IUWUHICBQVKRRR-FBROZUCGSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	InChI=1S/C28H44F3N3O5/c1-19-16-34(20(2)18-35)27(37)23-15-22(32(4)5)10-11-24(23)39-21(3)9-7-8-14-38-25(19)17-33(6)26(36)12-13-28(29,30)31/h10-11,15,19-21,25,35H,7-9,12-14,16-18H2,1-6H3/t19-,20+,21-,25-/m1/s1	559.662		chebi:24995		lincs	LSM-16120;	;formula	C28H44F3N3O5
chebi:113551				2-methyl-2-butenoic acid [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f][1]benzopyran-10-yl] ester		CC=C(C)C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C	386.396	LYUZYPKZQDYMEE-RTBURBONSA-N	InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/t18-,19-/m1/s1	C21H22O7				lincs	LSM-24976;	;formula	C21H22O7
chebi:110891				4,4,4-trifluoro-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C	ZPGALQDMRVAORJ-CMCWBKRRSA-N	609.701	C27H42F3N3O7S	InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)41(5,37)38/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19+,20-,24+/m0/s1		chebi:24995		lincs	LSM-22335;	;formula	C27H42F3N3O7S
chebi:89961				TG(16:1(9Z)/18:0/18:2(9Z,12Z))[iso6]		TG(16:1/18:0/18:2)	O(C(=O)CCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCC/C=C\\CCCCCC)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC	TAG(52:3)	Triacylglycerol	(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate	TAG(16:1w7/18:0/18:2w6)	Tracylglycerol(16:1/18:0/18:2)	C55H100O6	TAG(16:1/18:0/18:2)	857.381	Tracylglycerol(16:1n7/18:0/18:2n6)	TG(16:1w7/18:0/18:2w6)	Tracylglycerol(16:1w7/18:0/18:2w6)	1-Palmitoleoyl-2-stearoyl-3-linoleoyl-glycerol	Tracylglycerol(52:3)	TG(52:3)	HLYOUKKBNQIMLH-CYRKDGISSA-N	TG(16:1n7/18:0/18:2n6)	Triglyceride	InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,27,52H,4-15,17-18,20,22-23,26,28-51H2,1-3H3/b19-16-,24-21-,27-25-/t52-/m1/s1	TAG(16:1n7/18:0/18:2n6)		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05425;	;metacyc	Triacylglycerols;	;formula	C55H100O6;	;pmid	20671299
chebi:60566				fenoprofen(1-)		alpha-methyl-3-phenoxybenzeneacetate	InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)/p-1	(+-)-m-phenoxyhydratropate	CC(C([O-])=O)c1cccc(Oc2ccccc2)c1	RDJGLLICXDHJDY-UHFFFAOYSA-M	C15H13O3	2-(m-phenoxyphenyl)propionate	alpha-(m-phenoxyphenyl)propionate	(+-)-2-(3-phenoxyphenyl)propionate	2-(3-phenoxyphenyl)propanoate	241.26190	2-(3-phenoxyphenyl)propionate		chebi:35757		formula	C15H13O3
chebi:114257				2-methoxy-N-methyl-N-[5-(5-methyl-2-pyrazinyl)-1,3,4-thiadiazol-2-yl]acetamide		279.320	CC1=NC=C(N=C1)C2=NN=C(S2)N(C)C(=O)COC	C11H13N5O2S	InChI=1S/C11H13N5O2S/c1-7-4-13-8(5-12-7)10-14-15-11(19-10)16(2)9(17)6-18-3/h4-5H,6H2,1-3H3	SWRKOIXWIFRIRS-UHFFFAOYSA-N				lincs	LSM-25717;	;formula	C11H13N5O2S
chebi:87175				propamidine isethionate		C21H32N4O10S2	2-hydroxyethane-1-sulfonic acid--4,4'-[propane-1,3-diylbis(oxy)]di(benzene-1-carboximidamide) (2/1)	WSOSYBUSMXEYDO-UHFFFAOYSA-N	M + B 782	InChI=1S/C17H20N4O2.2C2H6O4S/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21;2*3-1-2-7(4,5)6/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21);2*3H,1-2H2,(H,4,5,6)	564.63000	Propamidine diisethionate	Golden eye drops	M&B 782	[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(iminomethanaminium) bis(2-hydroxyethane-1-sulfonate)	OCCS(O)(=O)=O.OCCS(O)(=O)=O.NC(=N)c1ccc(OCCCOc2ccc(cc2)C(N)=N)cc1				wikipedia	Propamidine;	;kegg	D08436;	;formula	C21H32N4O10S2;	;cas	140-63-6;	;reaxys	8178459;	;pmid	23601234
chebi:120841				N-[[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]carbamic acid tert-butyl ester		333.426	JRGFZXQPKSSHQD-UHFFFAOYSA-N	InChI=1S/C18H27N3O3/c1-11-8-12(2)16(13(3)9-11)19-15(22)10-14(4)20-21-17(23)24-18(5,6)7/h8-9H,10H2,1-7H3,(H,19,22)(H,21,23)	C18H27N3O3	CC1=CC(=C(C(=C1)C)NC(=O)CC(=NNC(=O)OC(C)(C)C)C)C		chebi:13248		lincs	LSM-32284;	;formula	C18H27N3O3
chebi:33530				altronate		C6H11O7		chebi:33868		formula	C6H11O7
chebi:38451				halofenozide		4-chlorobenzoic acid 2-benzoyl-2-(1,1-dimethylethyl)hydrazide	N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide	InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)	330.80844	CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1	CNKHSLKYRMDDNQ-UHFFFAOYSA-N	halofenozide	C18H19ClN2O2		chebi:38455		beilstein	8421868;	;cas	112226-61-6;	;kegg	C18791;	;formula	C18H19ClN2O2
chebi:97949				(2R,3R,4R)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile		C17H20N2O	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N[C@H]3C#N)CO	268.354	SIGXZWYEWAPHMA-YESZJQIVSA-N	InChI=1S/C17H20N2O/c18-10-15-17(16(11-20)19-15)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h4,6-9,15-17,19-20H,1-3,5,11H2/t15-,16-,17+/m0/s1				lincs	LSM-9328;	;formula	C17H20N2O
chebi:117428				2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		C26H31N3O7	WTUFVLVPXRCGPW-ZNYLKJNCSA-N	InChI=1S/C26H31N3O7/c1-29(2)12-25(32)28-16-4-6-20-18(8-16)19-9-17(35-23(13-30)26(19)36-20)10-24(31)27-11-15-3-5-21-22(7-15)34-14-33-21/h3-8,17,19,23,26,30H,9-14H2,1-2H3,(H,27,31)(H,28,32)/t17-,19-,23+,26+/m1/s1	497.541	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC5=C(C=C4)OCO5		chebi:22475		lincs	LSM-28877;	;formula	C26H31N3O7
chebi:60081				viomycin(3+)		InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/p+3/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1	GXFAIFRPOKBQRV-GHXCTMGLSA-Q	[H][C@@]1(C[C@H](O)NC(=[NH2+])N1)[C@]1([H])NC(=O)\\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H]([NH3+])CCC[NH3+])=C\\NC(N)=O	688.71380	viomycin	C25H46N13O10				formula	C25H46N13O10
chebi:122591				1-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C	C26H33FN4O5	PGRNYZHGQKBFKV-WOGXIUBCSA-N	500.563	InChI=1S/C26H33FN4O5/c1-16-13-31(18(3)32)17(2)15-36-23-11-10-19(12-20(23)25(33)30(4)14-24(16)35-5)28-26(34)29-22-9-7-6-8-21(22)27/h6-12,16-17,24H,13-15H2,1-5H3,(H2,28,29,34)/t16-,17-,24+/m0/s1		chebi:24995		lincs	LSM-34034;	;formula	C26H33FN4O5
chebi:112554				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester		InChI=1S/C21H37N5O5/c1-15(2)13-31-21(29)24(5)11-19-16(3)10-25(17(4)12-27)20(28)7-6-8-26-18(14-30-19)9-22-23-26/h9,15-17,19,27H,6-8,10-14H2,1-5H3/t16-,17-,19-/m0/s1	C21H37N5O5	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OCC(C)C)[C@@H](C)CO	439.550	MNAJUJYQFCFYAB-LNLFQRSKSA-N		chebi:24995		lincs	LSM-23964;	;formula	C21H37N5O5
chebi:47229				3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N,N-dimethyl-1-benzofuran-6-sulfonamide		FEYGJZKVMASWJB-UHFFFAOYSA-N	3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID DIMETHYLAMIDE	531.21602	3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N,N-dimethyl-1-benzofuran-6-sulfonamide	C19H17Br2NO5S	InChI=1S/C19H17Br2NO5S/c1-4-15-17(18(23)10-7-13(20)19(24)14(21)8-10)12-6-5-11(9-16(12)27-15)28(25,26)22(2)3/h5-9,24H,4H2,1-3H3	[H]Oc1c(Br)c([H])c(c([H])c1Br)C(=O)c1c(oc2c([H])c(c([H])c([H])c12)S(=O)(=O)N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H]		chebi:35358		pdbechem	BB3;	;formula	C19H17Br2NO5S
chebi:57277				3-(3-hydroxyphenyl)propanoate		QVWAEZJXDYOKEH-UHFFFAOYSA-M	C9H9O3	InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)/p-1	Oc1cccc(CCC([O-])=O)c1	165.16600	3-(3-hydroxyphenyl)propanoate	3-(3-hydroxyphenyl)propionate		chebi:35757		hmdb	HMDB00375;	;metacyc	3-HYDROXYPHENYL-PROPIONATE;	;formula	C9H9O3
chebi:117490				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		418.484	C22H30N2O6	COCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4	HRBYSLULMJVYNQ-AWGCWCAXSA-N	InChI=1S/C22H30N2O6/c1-28-7-6-23-20(26)11-15-10-17-16-9-14(24-21(27)8-13-2-3-13)4-5-18(16)30-22(17)19(12-25)29-15/h4-5,9,13,15,17,19,22,25H,2-3,6-8,10-12H2,1H3,(H,23,26)(H,24,27)/t15-,17-,19-,22+/m1/s1				lincs	LSM-28939;	;formula	C22H30N2O6
chebi:81604				Phenanthrene-4-carboxylate		4-Phenanthroic acid	222.23870	InChI=1S/C15H10O2/c16-15(17)13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9H,(H,16,17)	C15H10O2	HHZVGTSZLAQRSM-UHFFFAOYSA-N	OC(=O)c1cccc2ccc3ccccc3c12				cas	42156-92-3;	;kegg	C18253;	;formula	C15H10O2
chebi:31355		chebi:76407		carboplatin		carboplatin	(SP-4-2)-diammine[cyclobutane-1,1-dicarboxylato(2-)-kappa(2)O,O']platinum	C6H12N2O4Pt	cis-diammine(1,1-cyclobutanedicarboxylato)platinum	InChI=1S/C6H8O4.2H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;+2/p-2	cbdca	OLESAACUTLOWQZ-UHFFFAOYSA-L	cis-diammine(1,1-cyclobutanedicarboxylato)platinum(II)	C6H6O4Pt.2H3N	cis-(1,1-cyclobutanedicarboxylato)diammineplatinum(II)	Carboplatin	N[Pt]1(N)OC(=O)C2(CCC2)C(=O)O1	371.25400	Paraplatin				wikipedia	Carboplatin;	;lincs	LSM-4265;	;kegg	D01363;	;hmdb	HMDB15093;	;formula	C6H12N2O4Pt	C6H6O4Pt.2H3N;	;gmelin	51428	1044703;	;cas	41575-94-4;	;drugbank	DB00958;	;reaxys	15523471	11327310	11335262;	;pmid	1855275
chebi:112907				1-ethyl-4-hydroxy-2-oxo-N'-(1-oxoheptyl)-3-quinolinecarbohydrazide		InChI=1S/C19H25N3O4/c1-3-5-6-7-12-15(23)20-21-18(25)16-17(24)13-10-8-9-11-14(13)22(4-2)19(16)26/h8-11,24H,3-7,12H2,1-2H3,(H,20,23)(H,21,25)	C19H25N3O4	DIMSHHWRCPMNPU-UHFFFAOYSA-N	CCCCCCC(=O)NNC(=O)C1=C(C2=CC=CC=C2N(C1=O)CC)O	359.420				lincs	LSM-24317;	;formula	C19H25N3O4
chebi:62564				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		(Gal)4 (GalNAc)1 (Glc)1 (GlcNAc)3 (LFuc)1 (Neu5Ac)1 (Cer)1	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	2387.36290	C98H165N6O60R	alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	Human glycolipid G9-A	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO		chebi:62565		kegg	G03872;	;pmid	6194883	11342254;	;formula	C98H165N6O60R
chebi:68442				beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	FMSSZPMMIOUOPR-IUCDCWRCSA-N	beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-DGal-(1->4)-beta-D-GlcNAc	InChI=1S/C28H48N2O21/c1-7(35)29-13-18(40)22(11(5-33)45-25(13)44)49-27-20(42)19(41)23(12(6-34)48-27)50-28-21(43)24(16(38)10(4-32)47-28)51-26-14(30-8(2)36)17(39)15(37)9(3-31)46-26/h9-28,31-34,37-44H,3-6H2,1-2H3,(H,29,35)(H,30,36)/t9-,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-,21-,22-,23+,24+,25-,26+,27+,28-/m1/s1	GalNAcb1-3Gala1-4Galb1-4GlcNAcb	C28H48N2O21	GalNAcbeta1-3Galalpha1-4Galbeta1-4GlcNAcbeta	748.68150	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O				pmid	19443021	25568069;	;formula	C28H48N2O21
chebi:38435				(Z,Z)-3-chloromuconic acid		C6H5ClO4	ICMVYBXQDUXEEE-LOKDLIDFSA-N	3-chloro-cis-muconic acid	InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1-,4-3-	(Z,Z)-3-chloro-2,4-hexadienedioic acid	176.55420	OC(=O)\\C=C/C(Cl)=C/C(O)=O	(2Z,4Z)-3-chlorohexa-2,4-dienedioic acid		chebi:38428		cas	76799-83-2;	;formula	C6H5ClO4
chebi:106593				1-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C22H36N4O4/c1-14(2)23-22(28)24-17-8-9-19-18(10-17)21(27)26(6)12-20(29-7)15(3)11-25(5)16(4)13-30-19/h8-10,14-16,20H,11-13H2,1-7H3,(H2,23,24,28)/t15-,16-,20-/m1/s1	C22H36N4O4	PIHZSTWBUFPGGZ-JXXFODFXSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C	420.546		chebi:24995		lincs	LSM-17951;	;formula	C22H36N4O4
chebi:30323				hexaaquacobalt(2+)		NABPGEXIIPDAIN-UHFFFAOYSA-N	hexaaquacobalt(II)	CoH12O6	hexaaquacobalt(2+)	InChI=1S/Co.6H2O/h;6*1H2/q+2;;;;;;	[Co(OH2)6](2+)	167.02488	[H][O]([H])[Co++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]				gmelin	26589;	;formula	CoH12O6;	;molbase	77
chebi:60819				diphenyl phthalate		318.32280	Phthalic acid, diphenyl ester	1,2-Benzenedicarboxylic acid, diphenyl ester	InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H	1,2-Benzenedicarboxylic acid, 1,2-diphenyl ester	diphenyl benzene-1,2-dicarboxylate	DWNAQMUDCDVSLT-UHFFFAOYSA-N	O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1	C20H14O4		chebi:35484		cas	84-62-8;	;formula	C20H14O4;	;agr	IND43985167;	;patent	KR20100023676;	;pmid	17673949;	;reaxys	2473390
chebi:93362				5-(4-bromophenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine		CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)Br	C14H9BrN6S2	OYFRFXHZWLMGDU-UHFFFAOYSA-N	405.298	InChI=1S/C14H9BrN6S2/c1-21-14(18-19-20-21)23-13-11-10(6-22-12(11)16-7-17-13)8-2-4-9(15)5-3-8/h2-7H,1H3		chebi:35683		lincs	LSM-3735;	;formula	C14H9BrN6S2
chebi:27452		chebi:26796	chebi:9296		styrene		vinylbenzene	Phenylethylene	styrene	C=Cc1ccccc1	Styrene	Styrol	phenylethene	104.14912	C8H8	PPBRXRYQALVLMV-UHFFFAOYSA-N	InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2	ethenylbenzene	Styren				wikipedia	Styrene;	;beilstein	1071236;	;kegg	C07083;	;hmdb	HMDB34240;	;gmelin	2991;	;formula	C8H8;	;um-bbd_compid	c0115;	;cas	100-42-5;	;metacyc	CPD-1092;	;pmid	11934013	24320693;	;reaxys	1071236
chebi:39257				isopropyl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate		1-methylethyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate	propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate	[H]C(CC(C)CCCC(C)(C)OC)=C([H])C(C)=C([H])C(=O)OC(C)C	310.47146	NFGXHKASABOEEW-UHFFFAOYSA-N	C19H34O3	11-methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid, 1-methylethyl ester	InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3				cas	36557-27-4;	;formula	C19H34O3
chebi:32379		chebi:23259	chebi:12802	chebi:23258	chebi:12785		cis,cis-muconate		TXXHDPDFNKHHGW-CCAGOZQPSA-L	140.09356	C6H4O4	cis,cis-muconate	InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1-,4-2-	[O-]C(=O)\\C=C/C=C\\C([O-])=O	(2Z,4Z)-hexa-2,4-dienedioate		chebi:36157		beilstein	6476541;	;um-bbd_compid	c0586;	;reaxys	6476541;	;formula	C6H4O4
chebi:106060				N-(3-methoxyphenyl)-2-(1-methyl-3-indolyl)acetamide		CN1C=C(C2=CC=CC=C21)CC(=O)NC3=CC(=CC=C3)OC	C18H18N2O2	GKMOBJZGEKVHAB-UHFFFAOYSA-N	InChI=1S/C18H18N2O2/c1-20-12-13(16-8-3-4-9-17(16)20)10-18(21)19-14-6-5-7-15(11-14)22-2/h3-9,11-12H,10H2,1-2H3,(H,19,21)	294.348				lincs	LSM-17421;	;formula	C18H18N2O2
chebi:59524				lipoarabinomannan		LAM	lipoarabinomannans	LAMs		chebi:24410		pmid	12368438;	;formula	
chebi:94418				3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[[1-oxo-2-(1-tetrazolyl)ethyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)	CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O	MLYYVTUWGNIJIB-UHFFFAOYSA-N	C14H14N8O4S3	454.511		chebi:23066		lincs	LSM-5113;	;formula	C14H14N8O4S3
chebi:108962				7-methyl-2-[(4-methyl-6-phenyl-2-pyrimidinyl)amino]-1H-quinazolin-4-one		343.383	WCARDDDMQORATQ-UHFFFAOYSA-N	C20H17N5O	CC1=CC2=C(C=C1)C(=O)N=C(N2)NC3=NC(=CC(=N3)C)C4=CC=CC=C4	InChI=1S/C20H17N5O/c1-12-8-9-15-17(10-12)23-20(24-18(15)26)25-19-21-13(2)11-16(22-19)14-6-4-3-5-7-14/h3-11H,1-2H3,(H2,21,22,23,24,25,26)				lincs	LSM-20360;	;formula	C20H17N5O
chebi:52742				D-ribofuranose 5-phosphate		D-Ribose 5-phosphate	InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1	KTVPXOYAKDPRHY-SOOFDHNKSA-N	Ribose 5-phosphate	D-ribose 5'-phosphate	230.10980	D-ribose-5-P	D-ribofuranose 5-(dihydrogen phosphate)	C5H11O8P	OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O				wikipedia	D-ribose-5-P;	;kegg	C00117;	;hmdb	HMDB01548;	;formula	C5H11O8P;	;cas	4300-28-1;	;pmid	22735334;	;reaxys	1728061;	;knapsack	C00007473;	;metacyc	CPD-15317
chebi:113866				N-[[(2R,3S)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		NFFRJINEVFDSRM-BXWFABGCSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO	InChI=1S/C22H33N5O5S/c1-15-10-27(16(2)13-28)22(29)17-8-7-9-18(24(3)4)21(17)32-19(15)11-26(6)33(30,31)20-12-25(5)14-23-20/h7-9,12,14-16,19,28H,10-11,13H2,1-6H3/t15-,16-,19-/m0/s1	C22H33N5O5S	479.595		chebi:23665		lincs	LSM-25298;	;formula	C22H33N5O5S
chebi:100486				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester		WAKYUTRBASZCGN-DLTWYDFYSA-N	429.486	COC1=CC=CC=C1S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)OC)O	C19H27NO8S	InChI=1S/C19H27NO8S/c1-25-16-5-3-4-6-18(16)29(23,24)20-10-13(21)11-27-12-17-15(20)8-7-14(28-17)9-19(22)26-2/h3-6,13-15,17,21H,7-12H2,1-2H3/t13-,14+,15-,17+/m1/s1		chebi:35358		lincs	LSM-11860;	;formula	C19H27NO8S
chebi:103732				N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		KOPUKDVKYXJRIR-SODQHWRNSA-N	602.806	InChI=1S/C33H54N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24+,25-,30-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3	C33H54N4O6		chebi:24995		lincs	LSM-15076;	;formula	C33H54N4O6
chebi:52310				1-NA-PP1		317.38770	1-tert-butyl-3-naphthalen-1-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine	InChI=1S/C19H19N5/c1-19(2,3)24-18-15(17(20)21-11-22-18)16(23-24)14-10-6-8-12-7-4-5-9-13(12)14/h4-11H,1-3H3,(H2,20,21,22)	CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc12	C19H19N5	XSHQBIXMLULFEV-UHFFFAOYSA-N	4-Amino-1-tert-butyl-3-(1'-naphthyl)pyrazolo[3,4-d]pyrimidine	1-(1,1-dimethylethyl)-3-(1-naphthalenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine				cas	221243-82-9;	;beilstein	8275174;	;lincs	LSM-20942;	;formula	C19H19N5
chebi:26576				ricinoleate ester		ricinoleic acid esters	ricinoleate esters		chebi:35748		
chebi:113461				(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		MEJUTVOAQGGYHA-SXWKCWPCSA-N	C24H37N5O3	443.583	InChI=1S/C24H37N5O3/c1-18-7-5-8-21(11-18)13-27(4)15-23-19(2)12-29(20(3)16-30)24(31)9-6-10-28-14-22(17-32-23)25-26-28/h5,7-8,11,14,19-20,23,30H,6,9-10,12-13,15-17H2,1-4H3/t19-,20-,23+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC(=C3)C)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-24868;	;formula	C24H37N5O3
chebi:108669				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea		580.697	KABIQBXSOPPDGJ-OREGWCPLSA-N	C30H36N4O6S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@H](C)CO	InChI=1S/C30H36N4O6S/c1-20-13-15-24(16-14-20)41(38,39)33(4)18-27-21(2)17-34(22(3)19-35)29(36)25-11-8-12-26(28(25)40-27)32-30(37)31-23-9-6-5-7-10-23/h5-16,21-22,27,35H,17-19H2,1-4H3,(H2,31,32,37)/t21-,22+,27+/m0/s1		chebi:35358		lincs	LSM-20068;	;formula	C30H36N4O6S
chebi:94885				1-[(2S,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-fluorophenyl)urea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO	619.106	C29H32ClFN4O6S	OZYYCECXSZQYIA-GNBJCERTSA-N	InChI=1S/C29H32ClFN4O6S/c1-18-15-35(19(2)17-36)28(37)24-5-4-6-25(33-29(38)32-22-11-9-21(31)10-12-22)27(24)41-26(18)16-34(3)42(39,40)23-13-7-20(30)8-14-23/h4-14,18-19,26,36H,15-17H2,1-3H3,(H2,32,33,38)/t18-,19+,26+/m0/s1		chebi:35358		lincs	LSM-6104;	;formula	C29H32ClFN4O6S
chebi:28617		chebi:25831	chebi:10632		p-tolualdehyde		4-Methylbenzaldehyde	p-Toluylaldehyde	p-Formyltoluene	C8H8O	para-Methylbenzaldehyde	p-Tolylaldehyde	p-Tolualdehyde	4-methylbenzaldehyde	para-Toluyl aldehyde	Paratolualdehyde	4-Toluylaldehyde	p-Methylbenzaldehyde	4-Tolualdehyde	para-Tolualdehyde	Cc1ccc(C=O)cc1	InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3	120.14850	FXLOVSHXALFLKQ-UHFFFAOYSA-N	PTAL		chebi:27020		wikipedia	4-Methylbenzaldehyde;	;beilstein	385772;	;kegg	C06758;	;hmdb	HMDB29638;	;gmelin	27123;	;formula	C8H8O;	;cas	104-87-0;	;reaxys	385772;	;pmid	20016999	21982394	17019936;	;metacyc	CPD-8773
chebi:103057				2-[(3R,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-thiazolyl)acetamide		InChI=1S/C14H21N3O4S/c18-9-6-16-11-2-1-10(21-12(11)8-20-7-9)5-13(19)17-14-15-3-4-22-14/h3-4,9-12,16,18H,1-2,5-8H2,(H,15,17,19)/t9-,10+,11-,12+/m1/s1	C14H21N3O4S	327.401	LPUMVFGYOYFXDR-KXNHARMFSA-N	C1C[C@@H]2[C@H](COC[C@@H](CN2)O)O[C@@H]1CC(=O)NC3=NC=CS3				lincs	LSM-14403;	;formula	C14H21N3O4S
chebi:113020				2-(5-bromo-2-furanyl)-6-methyl-3,1-benzoxazin-4-one		InChI=1S/C13H8BrNO3/c1-7-2-3-9-8(6-7)13(16)18-12(15-9)10-4-5-11(14)17-10/h2-6H,1H3	C13H8BrNO3	HREQOUGNQJNFMP-UHFFFAOYSA-N	306.112	CC1=CC2=C(C=C1)N=C(OC2=O)C3=CC=C(O3)Br				lincs	LSM-24430;	;formula	C13H8BrNO3
chebi:17715		chebi:15003	chebi:8724	chebi:26501		quinoline-2,8-diol		ZXZKYYHTWHJHFT-UHFFFAOYSA-N	Oc1ccc2cccc(O)c2n1	8-Hydroxycarbostyril	2,8-Quinolinediol	8-Hydroxycarbostyryl	Quinolin-2,8-diol	161.15742	2,8-dihydroxyquinoline	quinoline-2,8-diol	C9H7NO2	InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)				cas	15450-76-7;	;kegg	C06342;	;formula	C9H7NO2
chebi:104694				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide		PQVSIMSGGSSCRI-CVWKGPCHSA-N	594.765	C29H46N4O7S	InChI=1S/C29H46N4O7S/c1-19-16-33(20(2)18-34)29(35)25-15-24(31(6)7)12-13-26(25)39-21(3)11-9-10-14-38-27(19)17-32(8)41(36,37)28-22(4)30-40-23(28)5/h12-13,15,19-21,27,34H,9-11,14,16-18H2,1-8H3/t19-,20-,21-,27+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C		chebi:24995		lincs	LSM-16057;	;formula	C29H46N4O7S
chebi:87098				4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid		4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid	358.36800	InChI=1S/C17H14N2O5S/c1-24-15-9-5-4-8-13(15)18-19-14-10-16(25(21,22)23)11-6-2-3-7-12(11)17(14)20/h2-10,20H,1H3,(H,21,22,23)/b19-18+	COc1ccccc1\\N=N\\c1cc(c2ccccc2c1O)S(O)(=O)=O	acid red 4 (free acid form)	C17H14N2O5S	JRLHFEXLBNGRJO-VHEBQXMUSA-N		chebi:35618	chebi:36336		reaxys	7348371;	;formula	C17H14N2O5S
chebi:121861				5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione		InChI=1S/C18H23N3O3S/c1-5-20(6-2)13-9-8-12(15(11-13)24-4)10-14-16(22)19-18(25)21(7-3)17(14)23/h8-11H,5-7H2,1-4H3,(H,19,22,25)	361.460	CCN1C(=O)C(=CC2=C(C=C(C=C2)N(CC)CC)OC)C(=O)NC1=S	NCFYDEOFZYGJSQ-UHFFFAOYSA-N	C18H23N3O3S				lincs	LSM-33304;	;formula	C18H23N3O3S
chebi:114767				4-[[[(2-methoxyphenyl)methylamino]-oxomethyl]amino]benzoic acid ethyl ester		SGXAREKZFCEBHU-UHFFFAOYSA-N	C18H20N2O4	InChI=1S/C18H20N2O4/c1-3-24-17(21)13-8-10-15(11-9-13)20-18(22)19-12-14-6-4-5-7-16(14)23-2/h4-11H,3,12H2,1-2H3,(H2,19,20,22)	328.363	CCOC(=O)C1=CC=C(C=C1)NC(=O)NCC2=CC=CC=C2OC		chebi:36054		lincs	LSM-26229;	;formula	C18H20N2O4
chebi:41075				2'-(4-dimethylaminophenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole		C27H29N7	2'-(4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE	VMCOQLKKSNQANE-UHFFFAOYSA-N	451.56634	N,N-dimethyl-4-[5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazol-2'-yl]aniline	InChI=1S/C27H29N7/c1-32(2)20-7-4-18(5-8-20)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-9-21(17-25(23)31-27)34-14-12-33(3)13-15-34/h4-11,16-17H,12-15H2,1-3H3,(H,28,30)(H,29,31)	[H]c1c([H])c(c([H])c([H])c1N(C([H])([H])[H])C([H])([H])[H])-c1nc2c([H])c(c([H])c([H])c2n1[H])-c1nc2c([H])c(c([H])c([H])c2n1[H])N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]				pdbechem	BBZ;	;formula	C27H29N7
chebi:87718				(3S,7Z)-3-hydroxyhexadecenoyl-CoA(4-)		InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h11-12,23-26,30-32,36,45,48-49H,4-10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/b12-11-/t25-,26+,30+,31+,32-,36+/m0/s1	C37H60N7O18P3S	KZLHPKRIEDLQGG-SQUPIXLDSA-J	(3S,7Z)-3-hydroxyhexadecenoyl-coenzyme A(4-)	1015.897	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@H](CCC/C=C\\CCCCCCCC)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	(3S)-hydroxy-(7Z-hexadecenoyl)-CoA		chebi:57318	chebi:83139	chebi:77331	chebi:65102		formula	C37H60N7O18P3S
chebi:23673				2,6-diaminopimelic acid		C7H14N2O4	GMKMEZVLHJARHF-UHFFFAOYSA-N	NC(CCCC(N)C(O)=O)C(O)=O	190.19714	Diaminopimelic acid	alpha,epsilon-diaminopimelic acid	2,6-diaminoheptanedioic acid	Dpm	InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)		chebi:36164		beilstein	1787719;	;formula	C7H14N2O4;	;cas	583-93-7;	;drugbank	DB03590;	;pmid	23913026	10930630	13984704;	;reaxys	1787719
chebi:116221				7-(2-chloro-6-fluorophenyl)-5-methyl-6,7-dihydro-1H-1,4-diazepine-2,3-dicarbonitrile		InChI=1S/C14H10ClFN4/c1-8-5-11(14-9(15)3-2-4-10(14)16)20-13(7-18)12(6-17)19-8/h2-4,11,20H,5H2,1H3	JTHRQQGJOBUXAL-UHFFFAOYSA-N	C14H10ClFN4	288.708	CC1=NC(=C(NC(C1)C2=C(C=CC=C2Cl)F)C#N)C#N				lincs	LSM-27677;	;formula	C14H10ClFN4
chebi:127082				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		C32H37F3N4O4	598.657	InChI=1S/C32H37F3N4O4/c1-21-17-39(22(2)20-40)30(41)16-24-15-27(37-31(42)36-26-7-5-4-6-8-26)13-14-28(24)43-29(21)19-38(3)18-23-9-11-25(12-10-23)32(33,34)35/h4-15,21-22,29,40H,16-20H2,1-3H3,(H2,36,37,42)/t21-,22+,29+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	RRTIWHGSFRWPSK-BXOOBUKZSA-N				lincs	LSM-38645;	;formula	C32H37F3N4O4
chebi:118485				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]urea		VMTZMCYUUHONMK-HRCADAONSA-N	CC1=C(C(=NO1)C)NC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)N3CCCCC3	C19H28N4O5	InChI=1S/C19H28N4O5/c1-12-18(13(2)28-22-12)21-19(26)20-15-7-6-14(27-16(15)11-24)10-17(25)23-8-4-3-5-9-23/h6-7,14-16,24H,3-5,8-11H2,1-2H3,(H2,20,21,26)/t14-,15-,16+/m0/s1	392.450				lincs	LSM-29934;	;formula	C19H28N4O5
chebi:93273				4-[[6,7-bis(hydroxymethyl)-4-quinazolinyl]amino]phenol		OHQQFYCZENVXDJ-UHFFFAOYSA-N	C1=CC(=CC=C1NC2=NC=NC3=CC(=C(C=C32)CO)CO)O	C16H15N3O3	InChI=1S/C16H15N3O3/c20-7-10-5-14-15(6-11(10)8-21)17-9-18-16(14)19-12-1-3-13(22)4-2-12/h1-6,9,20-22H,7-8H2,(H,17,18,19)	297.309				lincs	LSM-3624;	;formula	C16H15N3O3
chebi:92982				4-[4-(4-methylphenyl)sulfonyl-1-piperidinyl]-2-thiophen-2-ylquinazoline		UFGXHAYLSMZGGX-UHFFFAOYSA-N	449.591	CC1=CC=C(C=C1)S(=O)(=O)C2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C5=CC=CS5	InChI=1S/C24H23N3O2S2/c1-17-8-10-18(11-9-17)31(28,29)19-12-14-27(15-13-19)24-20-5-2-3-6-21(20)25-23(26-24)22-7-4-16-30-22/h2-11,16,19H,12-15H2,1H3	C24H23N3O2S2				lincs	LSM-3247;	;formula	C24H23N3O2S2
chebi:75699				A8dT5A8		single-stranded A8dT5A8	Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](CO)O[C@H]([C@@H]%10O)n%10cnc%11c(N)ncnc%10%11)O[C@H]([C@@H]9O)n9cnc%10c(N)ncnc9%10)O[C@H]([C@@H]8O)n8cnc9c(N)ncnc89)O[C@H]([C@@H]7O)n7cnc8c(N)ncnc78)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O	InChI=1S/C210H258N90O129P20/c1-69-11-280(206(324)275-185(69)319)100-6-74(410-430(329,330)370-18-81-75(7-101(390-81)281-12-70(2)186(320)276-207(281)325)412-432(333,334)372-20-83-77(9-103(392-83)283-14-72(4)188(322)278-209(283)327)414-434(337,338)375-23-86-139(124(305)192(396-86)287-55-261-107-155(213)229-39-245-171(107)287)418-438(345,346)379-27-90-143(128(309)196(400-90)291-59-265-111-159(217)233-43-249-175(111)291)422-442(353,354)383-31-94-147(132(313)200(404-94)295-63-269-115-163(221)237-47-253-179(115)295)426-446(361,362)387-35-98-151(136(317)204(408-98)299-67-273-119-167(225)241-51-257-183(119)299)429-448(365,366)386-34-97-149(134(315)202(407-97)297-65-271-117-165(223)239-49-255-181(117)297)425-444(357,358)382-30-93-145(130(311)198(403-93)293-61-267-113-161(219)235-45-251-177(113)293)421-440(349,350)378-26-89-141(126(307)194(399-89)289-57-263-109-157(215)231-41-247-173(109)289)417-436(341,342)374-22-85-121(302)122(303)190(395-85)285-53-259-105-153(211)227-37-243-169(105)285)80(389-100)17-369-431(331,332)411-76-8-102(282-13-71(3)187(321)277-208(282)326)391-82(76)19-371-433(335,336)413-78-10-104(284-15-73(5)189(323)279-210(284)328)393-84(78)21-373-435(339,340)416-140-88(398-193(125(140)306)288-56-262-108-156(214)230-40-246-172(108)288)25-377-439(347,348)420-144-92(402-197(129(144)310)292-60-266-112-160(218)234-44-250-176(112)292)29-381-443(355,356)424-148-96(406-201(133(148)314)296-64-270-116-164(222)238-48-254-180(116)296)33-385-447(363,364)428-152-99(409-205(137(152)318)300-68-274-120-168(226)242-52-258-184(120)300)36-388-449(367,368)427-150-95(405-203(135(150)316)298-66-272-118-166(224)240-50-256-182(118)298)32-384-445(359,360)423-146-91(401-199(131(146)312)294-62-268-114-162(220)236-46-252-178(114)294)28-380-441(351,352)419-142-87(397-195(127(142)308)290-58-264-110-158(216)232-42-248-174(110)290)24-376-437(343,344)415-138-79(16-301)394-191(123(138)304)286-54-260-106-154(212)228-38-244-170(106)286/h11-15,37-68,74-104,121-152,190-205,301-318H,6-10,16-36H2,1-5H3,(H,329,330)(H,331,332)(H,333,334)(H,335,336)(H,337,338)(H,339,340)(H,341,342)(H,343,344)(H,345,346)(H,347,348)(H,349,350)(H,351,352)(H,353,354)(H,355,356)(H,357,358)(H,359,360)(H,361,362)(H,363,364)(H,365,366)(H,367,368)(H2,211,227,243)(H2,212,228,244)(H2,213,229,245)(H2,214,230,246)(H2,215,231,247)(H2,216,232,248)(H2,217,233,249)(H2,218,234,250)(H2,219,235,251)(H2,220,236,252)(H2,221,237,253)(H2,222,238,254)(H2,223,239,255)(H2,224,240,256)(H2,225,241,257)(H2,226,242,258)(H,275,319,324)(H,276,320,325)(H,277,321,326)(H,278,322,327)(H,279,323,328)/t74-,75-,76-,77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,190+,191+,192+,193+,194+,195+,196+,197+,198+,199+,200+,201+,202+,203+,204+,205+/m0/s1	6726.29640	C210H258N90O129P20	ApApApApApApApApTpTpTpTpTpApApApApApApApA	VEZYNYNBJFNCLK-FJGMSYCTSA-N	A1-8dT9-13A14-21	A1-8T9T10T11T12T13A14-21				pmid	8634294;	;formula	C210H258N90O129P20
chebi:79763				estra-1,3,5(10)-triene-3,16beta-diol		Estradiol-16	estra-1,3,5(10)-triene-3,16beta-diol	16beta-Estradiol	InChI=1S/C18H24O2/c1-18-7-6-15-14-5-3-12(19)8-11(14)2-4-16(15)17(18)9-13(20)10-18/h3,5,8,13,15-17,19-20H,2,4,6-7,9-10H2,1H3/t13-,15+,16+,17-,18+/m0/s1	272.38200	DVMAUGGKVWJBDV-IREHDKGXSA-N	C18H24O2	C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1CCc3cc(O)ccc3[C@H]1CC2				cas	1090-04-6;	;kegg	C15261;	;reaxys	3207293;	;formula	C18H24O2
chebi:47693				keto-D-tagatose		InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1	(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one	keto-D-tagatose	BJHIKXHVCXFQLS-PQLUHFTBSA-N	180.15588	C6H12O6	OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO	D-tagatose		chebi:33954	chebi:16443		cas	87-81-0;	;beilstein	1724555;	;pdbechem	TAG;	;reaxys	1724555;	;formula	C6H12O6
chebi:31749				kebuzone		4-(3-Oxobutyl)-1,2-diphenyl-3,5-pyrazolidinedione	quebuzona	Ketophenylbutazonum	322.35780	C19H18N2O3	LGYTZKPVOAIUKX-UHFFFAOYSA-N	InChI=1S/C19H18N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3	1,2-Diphenyl-4-(gamma-ketobutyl)-3,5-pyrazolidinedione	CC(=O)CCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1	kebuzonum	Ketophenylbutazone	kebuzone		chebi:51867		wikipedia	Kebuzone;	;kegg	D01567;	;hmdb	HMDB41914;	;formula	C19H18N2O3;	;cas	853-34-9;	;patent	WO2007128412;	;reaxys	308507;	;pmid	9650370	10758780	5780934	34731	909904	13912489	5364826	8878255	5973922	5680889	13718791	14089873	13912486	5630939	8573641	6077826	4953937
chebi:129443				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CNC)[C@@H](C)CO	C23H30N4O4	InChI=1S/C23H30N4O4/c1-15-13-27(16(2)14-28)22(29)19-11-18(9-10-20(19)31-21(15)12-24-3)26-23(30)25-17-7-5-4-6-8-17/h4-11,15-16,21,24,28H,12-14H2,1-3H3,(H2,25,26,30)/t15-,16-,21+/m0/s1	XZCLZSCKQUIJEK-CKJXQJPGSA-N	426.510				lincs	LSM-40994;	;formula	C23H30N4O4
chebi:97887				N-[(2R,3R,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyrazine-2-carboxamide		C25H30N4O4	USGDOGGJJOICMT-XPNTWCBSSA-N	C1CN(CCC1CC2=CC=CC=C2)C(=O)C[C@H]3C=C[C@H]([C@@H](O3)CO)NC(=O)C4=NC=CN=C4	InChI=1S/C25H30N4O4/c30-17-23-21(28-25(32)22-16-26-10-11-27-22)7-6-20(33-23)15-24(31)29-12-8-19(9-13-29)14-18-4-2-1-3-5-18/h1-7,10-11,16,19-21,23,30H,8-9,12-15,17H2,(H,28,32)/t20-,21-,23+/m1/s1	450.531				lincs	LSM-9266;	;formula	C25H30N4O4
chebi:89997				PC(o-22:1(13Z)/22:2(13Z,16Z))		Lecithin	PC(44:3)	PC ae C44:3	PC(22:1w9/22:2w6)	1-Erucyl-2-docosadienoyl-sn-glycero-3-phosphocholine	PC(22:1/22:2)	PC(O-44:3)	GPCho(44:3)	InChI=1S/C52H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,51H,6-14,16,18-19,24-50H2,1-5H3/b17-15-,22-20-,23-21-/t51-/m1/s1	C52H100NO7P	882.329	GPCho(22:1n9/22:2n6)	Phosphatidylcholine(22:1/22:2)	(2-{[(2R)-3-[(13Z)-docos-13-en-1-yloxy]-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(22:1/22:2)	Phosphatidylcholine(44:3)	Phosphatidylcholine(22:1w9/22:2w6)	PC(22:1n9/22:2n6)	GPCho(22:1w9/22:2w6)	VCODWVLGDPOACA-DRGSQYEJSA-N	Phosphatidylcholine(22:1n9/22:2n6)	O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])CCCCCCCCCCCC/C=C\\CCCCCCCC		chebi:36313		hmdb	HMDB13452;	;pmid	24023812;	;formula	C52H100NO7P
chebi:31244				Auramycinone		COC(=O)[C@@H]1c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c2[C@@H](O)C[C@@]1(C)O	WCKNDRCJQZCZLO-LBJGKRIESA-N	InChI=1S/C21H18O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,12,16,22-23,26,28H,7H2,1-2H3/t12-,16-,21+/m0/s1	Auramycinone	398.364	C21H18O8		chebi:25830		cas	78173-89-4;	;kegg	C12419;	;formula	C21H18O8
chebi:109569				4-[(3-chlorophenyl)hydrazinylidene]-3-(4-nitrophenyl)-5-oxo-1-pyrazolecarbothioamide		402.817	InChI=1S/C16H11ClN6O3S/c17-10-2-1-3-11(8-10)19-20-14-13(21-22(15(14)24)16(18)27)9-4-6-12(7-5-9)23(25)26/h1-8,19H,(H2,18,27)	C1=CC(=CC(=C1)Cl)NN=C2C(=NN(C2=O)C(=S)N)C3=CC=C(C=C3)[N+](=O)[O-]	C16H11ClN6O3S	KEGCNUJUOQDNDD-UHFFFAOYSA-N				lincs	LSM-20997;	;formula	C16H11ClN6O3S
chebi:39183				dinotefuran		202.21110	Dinotefuran	CNC(NCC1CCOC1)=N[N+]([O-])=O	InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)	YKBZOVFACRVRJN-UHFFFAOYSA-N	1-methyl-2-nitro-3-(tetrahydrofuran-3-ylmethyl)guanidine	C7H14N4O3	1-methyl-2-nitro-3-(tetrahydro-3-furylmethyl)guanidine				beilstein	10659734;	;cas	165252-70-0;	;kegg	C18509;	;formula	C7H14N4O3
chebi:52100				LDS 751 dye		6-(dimethylamino)-2-{4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-1-ethylquinolinium perchlorate	FGBAVQUHSKYMTC-UHFFFAOYSA-M	[O-]Cl(=O)(=O)=O.[H]C(C=C([H])c1ccc2cc(ccc2[n+]1CC)N(C)C)=Cc1ccc(cc1)N(C)C	Quinolinium, 6-(dimethylamino)-2-[4-[4-(dimethylamino)phenyl]-1,3-butadienyl]-1-ethyl, perchlorate	InChI=1S/C25H30N3.ClHO4/c1-6-28-23(16-13-21-19-24(27(4)5)17-18-25(21)28)10-8-7-9-20-11-14-22(15-12-20)26(2)3;2-1(3,4)5/h7-19H,6H2,1-5H3;(H,2,3,4,5)/q+1;/p-1	C25H30ClN3O4	471.97600				formula	C25H30ClN3O4
chebi:107224				4-[1-[(3,4-dichlorophenyl)methylamino]propylidene]-2-(2-furanyl)-5-oxazolone		AZTUEGXMASKZRA-UHFFFAOYSA-N	365.211	CCC(=C1C(=O)OC(=N1)C2=CC=CO2)NCC3=CC(=C(C=C3)Cl)Cl	InChI=1S/C17H14Cl2N2O3/c1-2-13(20-9-10-5-6-11(18)12(19)8-10)15-17(22)24-16(21-15)14-4-3-7-23-14/h3-8,20H,2,9H2,1H3	C17H14Cl2N2O3				lincs	LSM-18578;	;formula	C17H14Cl2N2O3
chebi:132475				N-dodecanoyltaurine		N-lauroyltaurine	InChI=1S/C14H29NO4S/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19/h2-13H2,1H3,(H,15,16)(H,17,18,19)	N-dodecanoyl-taurine	2-(dodecanoylamino)ethane-1-sulfonic acid	307.451	C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCC	N-lauroyl-taurine	KCFRUUYAXCDZNZ-UHFFFAOYSA-N	C14H29NO4S	2-((1-Oxododecyl)amino)ethanesulphonic acid		chebi:132474		cas	40738-12-3;	;pmid	17116739;	;formula	C14H29NO4S
chebi:34263				2-Bromoacetaldehyde		NMPVEAUIHMEAQP-UHFFFAOYSA-N	InChI=1S/C2H3BrO/c3-1-2-4/h2H,1H2	BrCC=O	C2H3BrO	122.948	2-Bromoacetaldehyde				cas	17157-48-1;	;kegg	C14870;	;formula	C2H3BrO
chebi:34607				bornane-2,3-dione		166.21696	camphoquinone	C10H14O2	CC1(C)C2CCC1(C)C(=O)C2=O	VNQXSTWCDUXYEZ-UHFFFAOYSA-N	camphoroquinone	InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3	2,3-bornanedione	bornane-2,3-dione	Camphorquinone	1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione	camphor quinone				beilstein	1909463;	;kegg	C14515;	;gmelin	482102;	;formula	C10H14O2;	;lipid_maps_instance	LMPR0102120030;	;cas	465-29-2	10373-78-1;	;reaxys	1909463;	;pmid	24430338
chebi:5169				Fraxetin		HAVWRBANWNTOJX-UHFFFAOYSA-N	C10H8O5	Fraxetin	InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3	COc1cc2ccc(=O)oc2c(O)c1O	208.168				cas	574-84-5;	;lincs	LSM-3712;	;kegg	C09265;	;knapsack	C00002473;	;formula	C10H8O5
chebi:112899				2-[4-(2-fluorophenyl)-1-piperazinyl]quinoxaline		InChI=1S/C18H17FN4/c19-14-5-1-4-8-17(14)22-9-11-23(12-10-22)18-13-20-15-6-2-3-7-16(15)21-18/h1-8,13H,9-12H2	308.353	VXVGANJCDDDWQK-UHFFFAOYSA-N	C18H17FN4	C1CN(CCN1C2=CC=CC=C2F)C3=NC4=CC=CC=C4N=C3				lincs	LSM-24309;	;formula	C18H17FN4
chebi:82423				2-Chloro-1,1,1-trifluoroethane		CYXIKYKBLDZZNW-UHFFFAOYSA-N	C2H2ClF3	118.48500	FC(F)(F)CCl	InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2				cas	75-88-7;	;kegg	C19367;	;formula	C2H2ClF3
chebi:123749				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		InChI=1S/C25H33N3O6S/c1-17-14-28(18(2)16-29)25(31)21-13-20(26-24(30)12-19-8-6-5-7-9-19)10-11-22(21)34-23(17)15-27(3)35(4,32)33/h5-11,13,17-18,23,29H,12,14-16H2,1-4H3,(H,26,30)/t17-,18-,23+/m0/s1	C25H33N3O6S	503.613	DSCRZSGNLFEQTL-IUKKYPGJSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO		chebi:22160		lincs	LSM-35191;	;formula	C25H33N3O6S
chebi:113				(-)-Salsolinol		InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1	C10H13NO2	(-)-Salsolinol	IBRKLUSXDYATLG-LURJTMIESA-N	Salsolinol	179.216	6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, (S)-	C[C@@H]1NCCc2cc(O)c(O)cc12				cas	27740-96-1;	;lincs	LSM-4243;	;kegg	C09642;	;knapsack	C00001915;	;formula	C10H13NO2
chebi:129058				(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-2-[[methyl(propyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C25H35N3O4	QVNCVFKAODAXPC-BSRJHKFKSA-N	441.564	InChI=1S/C25H35N3O4/c1-6-11-27(4)15-23-17(2)14-28(18(3)16-29)25(30)21-12-19(13-26-24(21)32-23)20-9-7-8-10-22(20)31-5/h7-10,12-13,17-18,23,29H,6,11,14-16H2,1-5H3/t17-,18-,23-/m0/s1	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC=C3OC)[C@@H](C)CO)C				lincs	LSM-40610;	;formula	C25H35N3O4
chebi:133557				hydroperoxy-octadecenoate(1-)		a hydroperoxy-octadecenoate		chebi:64012	chebi:131860		formula	
chebi:132154				N-acetyl-beta-D-glucosaminyl-(1->4)-[hyaluronate]		(C14H20NO11)n.C8H15NO6	N-acetyl-beta-D-glucosaminyl-(1->4)-[hyaluronan]	0.0		chebi:63551		metacyc	Hyaluronan-NAc-glucosaminide;	;formula	(C14H20NO11)n.C8H15NO6
chebi:74874				Trp-Phe		Tryptophyl-Phenylalanine	C20H21N3O3	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(O)=O	IMMPMHKLUUZKAZ-WMZOPIPTSA-N	InChI=1S/C20H21N3O3/c21-16(11-14-12-22-17-9-5-4-8-15(14)17)19(24)23-18(20(25)26)10-13-6-2-1-3-7-13/h1-9,12,16,18,22H,10-11,21H2,(H,23,24)(H,25,26)/t16-,18-/m0/s1	L-Trp-L-Phe	351.39900	tryptophylphenylalanine	WF	L-tryptophyl-L-phenylalanine		chebi:46761		cas	6686-02-8;	;beilstein	6282991;	;hmdb	HMDB29090;	;reaxys	6282991;	;formula	C20H21N3O3
chebi:125610				N-[2-(4-hydroxyphenyl)ethyl]acetamide		InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12)	CC(=O)NCCC1=CC=C(C=C1)O	179.216	ATDWJOOPFDQZNK-UHFFFAOYSA-N	C10H13NO2		chebi:22160		lincs	LSM-37158;	;formula	C10H13NO2
chebi:91750				2-[4-[[5-(4-chlorophenyl)-7-methyl-3-oxo-6-[oxo(propan-2-yloxy)methyl]-5H-thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid		C26H23ClN2O6S	526.991	CC1=C(C(N2C(=O)C(=CC3=CC=C(C=C3)OCC(=O)O)SC2=N1)C4=CC=C(C=C4)Cl)C(=O)OC(C)C	InChI=1S/C26H23ClN2O6S/c1-14(2)35-25(33)22-15(3)28-26-29(23(22)17-6-8-18(27)9-7-17)24(32)20(36-26)12-16-4-10-19(11-5-16)34-13-21(30)31/h4-12,14,23H,13H2,1-3H3,(H,30,31)	IOSUGCLQHJKTCK-UHFFFAOYSA-N		chebi:25384		lincs	LSM-1627;	;formula	C26H23ClN2O6S
chebi:127769				(6S,7R,8S)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C1CC(C1)C(=O)N2C[C@@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br	393.275	InChI=1S/C18H21BrN2O3/c19-13-6-4-11(5-7-13)17-14-8-20(18(24)12-2-1-3-12)9-16(23)21(14)15(17)10-22/h4-7,12,14-15,17,22H,1-3,8-10H2/t14-,15-,17-/m1/s1	UUBPIIFPPMSEHX-BFYDXBDKSA-N	C18H21BrN2O3				lincs	LSM-39326;	;formula	C18H21BrN2O3
chebi:81102				Paeonilactone C		318.32120	C[C@]1(O)C[C@H]2OC(=O)[C@H](COC(=O)c3ccccc3)[C@H]2CC1=O	InChI=1S/C17H18O6/c1-17(21)8-13-11(7-14(17)18)12(16(20)23-13)9-22-15(19)10-5-3-2-4-6-10/h2-6,11-13,21H,7-9H2,1H3/t11-,12-,13-,17+/m1/s1	BDKBBWGLLDEQEV-ZFRZLUBXSA-N	C17H18O6		chebi:36054		kegg	C17456;	;formula	C17H18O6
chebi:83481				ritalinic acid		219.27960	InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)	OC(=O)C(C1CCCCN1)c1ccccc1	phenyl(piperidin-2-yl)acetic acid	INGSNVSERUZOAK-UHFFFAOYSA-N	alpha-phenyl-2-piperidineacetic acid	C13H17NO2		chebi:25384		cas	19395-41-6;	;pmid	25121992	24452069	22204874	23500822;	;formula	C13H17NO2;	;reaxys	86213
chebi:62741				4,4'-diapo-zeta-carotene		InChI=1S/C30H44/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13-18,21-24H,11-12,19-20H2,1-8H3	JJMKRPXUHIPSAW-UHFFFAOYSA-N	404.67040	2,6,10,15,19,23-hexamethyltetracosa-2,6,8,10,12,14,16,18,22-nonaene	C30H44	[H]C(=CC=C(C)C([H])=CC=C(C)CCC=C(C)C)C=C(C)C=C([H])C=C(C)CCC=C(C)C	4,4'-diapo-zeta-carotenes	4,4'-diapo-zeta-carotene				formula	C30H44
chebi:84513				1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine		PS(18:0/18:2(9Z,12Z))	1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-L-serine	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoserine	AGTPCXBHIGMTEU-NREGDSCDSA-N	InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38-39H,3-11,13,15-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b14-12-,20-18-/t38-,39+/m1/s1	PSer(36:2)	PSer(18:0/18:2)	788.04320	O-{hydroxy[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}-L-serine	PS(18:0/18:2)	PSer(18:0/18:2w6)	PSer(18:0/18:2n6)	Phosphatidylserine(18:0/18:2n6)	Phosphatidylserine(18:0/18:2)	C42H78NO10P	PS(18:0/18:2n6)	1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine	Phosphatidylserine(18:0/18:2w6)		chebi:90434		hmdb	HMDB12380;	;formula	C42H78NO10P;	;lipid_maps_instance	LMGP03010031
chebi:96465				1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea		InChI=1S/C28H43N7O4/c1-21-16-35(22(2)19-36)27(37)8-7-15-34-17-24(30-31-34)20-39-26(21)18-32(3)28(38)29-23-9-11-25(12-10-23)33-13-5-4-6-14-33/h9-12,17,21-22,26,36H,4-8,13-16,18-20H2,1-3H3,(H,29,38)/t21-,22+,26+/m0/s1	C28H43N7O4	541.687	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)N=N2)[C@H](C)CO	HFDOIJULVRDPRU-VVZHRXSXSA-N		chebi:24995		lincs	LSM-7844;	;formula	C28H43N7O4
chebi:109742				5-[[(3,4-dichloroanilino)-sulfanylidenemethyl]amino]-1H-pyrazole-4-carboxylic acid methyl ester		COC(=O)C1=C(NN=C1)NC(=S)NC2=CC(=C(C=C2)Cl)Cl	345.206	InChI=1S/C12H10Cl2N4O2S/c1-20-11(19)7-5-15-18-10(7)17-12(21)16-6-2-3-8(13)9(14)4-6/h2-5H,1H3,(H3,15,16,17,18,21)	C12H10Cl2N4O2S	DDCFFLWLRNIQJS-UHFFFAOYSA-N				lincs	LSM-21170;	;formula	C12H10Cl2N4O2S
chebi:120657				5-methyl-N-(4,5,6-trimethyl-2-pyrimidinyl)-1,3-benzoxazol-2-amine		268.314	CC1=CC2=C(C=C1)OC(=N2)NC3=NC(=C(C(=N3)C)C)C	C15H16N4O	InChI=1S/C15H16N4O/c1-8-5-6-13-12(7-8)18-15(20-13)19-14-16-10(3)9(2)11(4)17-14/h5-7H,1-4H3,(H,16,17,18,19)	STPKWNFZSPUDJN-UHFFFAOYSA-N				lincs	LSM-32099;	;formula	C15H16N4O
chebi:34841				Methyl methoxyacetate		QRMHDGWGLNLHMN-UHFFFAOYSA-N	C4H8O3	InChI=1S/C4H8O3/c1-6-3-4(5)7-2/h3H2,1-2H3	COCC(=O)OC	104.10450	Methyl methoxyacetate		chebi:25248		cas	6290-49-9;	;kegg	C14601;	;formula	C4H8O3
chebi:116541				4-(2,5-dimethylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione		CC1=CC(=C(C=C1)C)N2C(=NNC2=S)C3=CC=NC=C3	IQVBUVZXVALZRD-UHFFFAOYSA-N	C15H14N4S	282.365	InChI=1S/C15H14N4S/c1-10-3-4-11(2)13(9-10)19-14(17-18-15(19)20)12-5-7-16-8-6-12/h3-9H,1-2H3,(H,18,20)				lincs	LSM-27996;	;formula	C15H14N4S
chebi:70912				N-henicosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		777.14970	C43H89N2O7P	N-heneicosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine	InChI=1S/C43H89N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-42(47)44-40(38-52-53(49,50)51-37-36-45(4,5)6)43(48)41(46)34-31-28-25-23-22-24-27-30-33-39(2)3/h39-41,43,46,48H,7-38H2,1-6H3,(H-,44,47,49,50)/t40-,41+,43-/m0/s1	CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	ILXLWZXMPXDRTR-MUUZQFHDSA-N		chebi:70776		formula	C43H89N2O7P
chebi:9444				Teprotide		CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O	Teprotide	UUUHXMGGBIUAPW-CSCXCSGISA-N	InChI=1S/C53H76N14O12/c1-3-29(2)43(51(77)66-25-9-16-39(66)50(76)67-26-10-17-40(67)52(78)79)63-45(71)34(18-20-41(54)68)60-46(72)37-14-7-23-64(37)48(74)35(13-6-22-57-53(55)56)61-47(73)38-15-8-24-65(38)49(75)36(62-44(70)33-19-21-42(69)59-33)27-30-28-58-32-12-5-4-11-31(30)32/h4-5,11-12,28-29,33-40,43,58H,3,6-10,13-27H2,1-2H3,(H2,54,68)(H,59,69)(H,60,72)(H,61,73)(H,62,70)(H,63,71)(H,78,79)(H4,55,56,57)/t29-,33-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1	C53H76N14O12	pGlu-Trp-Pro-Arg-Pro-Gln-Ile-Pro-Pro	1101.259		chebi:16670		cas	35115-60-7;	;kegg	D06076	C11712;	;formula	C53H76N14O12
chebi:63441				aldonic acid derivative		aldonic acid derivatives		chebi:63436		formula	
chebi:116897				2-[1-(4-tert-butylphenyl)sulfonyl-4-piperidinyl]-6-chloro-1H-benzimidazole		CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C3=NC4=C(N3)C=C(C=C4)Cl	431.981	GNZOGHIBRLASHC-UHFFFAOYSA-N	InChI=1S/C22H26ClN3O2S/c1-22(2,3)16-4-7-18(8-5-16)29(27,28)26-12-10-15(11-13-26)21-24-19-9-6-17(23)14-20(19)25-21/h4-9,14-15H,10-13H2,1-3H3,(H,24,25)	C22H26ClN3O2S		chebi:35358		lincs	LSM-28348;	;formula	C22H26ClN3O2S
chebi:69268				Herdmanine C		(2R)-5-(diaminomethylideneamino)-2-[[4-(4-hydroxybenzoyl)oxybenzoyl]amino]pentanoic acid	NC(=N)NCCC[C@@H](NC(=O)c1ccc(OC(=O)c2ccc(O)cc2)cc1)C(O)=O	AJMYUJYRCPUHHA-MRXNPFEDSA-N	InChI=1S/C20H22N4O6/c21-20(22)23-11-1-2-16(18(27)28)24-17(26)12-5-9-15(10-6-12)30-19(29)13-3-7-14(25)8-4-13/h3-10,16,25H,1-2,11H2,(H,24,26)(H,27,28)(H4,21,22,23)/t16-/m1/s1	C20H22N4O6	414.41190	N2-{4-[(4-Hydroxybenzoyl)oxy]benzoyl}-D-arginine				pmid	21770369;	;formula	C20H22N4O6
chebi:87316				7-amino-4-hydroxy-2-naphthalenesulfonic acid		C10H9NO4S	Nc1ccc2c(O)cc(cc2c1)S(O)(=O)=O	239.24800	InChI=1S/C10H9NO4S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)	7-amino-4-hydroxynaphthalene-2-sulfonic acid	KYARBIJYVGJZLB-UHFFFAOYSA-N		chebi:38210		cas	87-02-5;	;reaxys	2217192;	;formula	C10H9NO4S
chebi:79562				4-(2-Pyrazinylethenyl)phenol		KDLWVYJOFARPRV-DAFODLJHSA-N	C12H10N2O	InChI=1S/C12H10N2O/c15-12-5-2-10(3-6-12)1-4-11-9-13-7-8-14-11/h1-9,15H/b4-1+	198.22060	Oc1ccc(\\C=C\\c2cnccn2)cc1				cas	5444-92-8;	;kegg	C15042;	;formula	C12H10N2O
chebi:121349				1-(cycloheptylideneamino)-3-(4-fluorophenyl)thiourea		279.378	C1CCCC(=NNC(=S)NC2=CC=C(C=C2)F)CC1	InChI=1S/C14H18FN3S/c15-11-7-9-12(10-8-11)16-14(19)18-17-13-5-3-1-2-4-6-13/h7-10H,1-6H2,(H2,16,18,19)	OEXXLFXJKWWZAS-UHFFFAOYSA-N	C14H18FN3S				lincs	LSM-32792;	;formula	C14H18FN3S
chebi:50587				silole		C4H6Si	silole				formula	C4H6Si
chebi:72563				(3S,4S)-3-hydroxy-4-methyloctanoic acid		3-hydroxy-4-methyloctanoic acid	C9H18O3	(3S,4S)-3-hydroxy-4-methyloctanoic acid	CCCC[C@H](C)[C@@H](O)CC(O)=O	GUXUIBFKSWOPEY-YUMQZZPRSA-N	InChI=1S/C9H18O3/c1-3-4-5-7(2)8(10)6-9(11)12/h7-8,10H,3-6H2,1-2H3,(H,11,12)/t7-,8-/m0/s1	174.23740		chebi:35819	chebi:24654	chebi:59554		reaxys	10429019;	;formula	C9H18O3
chebi:83639				(R)-dimethenamid		COC[C@@H](C)N(C(=O)CCl)c1c(C)csc1C	(-)-dimethenamid	2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2R)-1-methoxypropan-2-yl]acetamide	JLYFCTQDENRSOL-SECBINFHSA-N	C12H18ClNO2S	275.79500	InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3/t9-/m1/s1		chebi:83638		cas	163515-13-7;	;reaxys	8319838;	;formula	C12H18ClNO2S
chebi:71119				N-tetracosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		InChI=1S/C47H91NO8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30-33-36-43(51)48-40(38-55-47-46(54)45(53)44(52)42(37-49)56-47)41(50)35-32-29-26-23-21-22-25-28-31-34-39(2)3/h32,35,39-42,44-47,49-50,52-54H,4-31,33-34,36-38H2,1-3H3,(H,48,51)/b35-32+/t40-,41+,42+,44+,45-,46+,47+/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	1-O-beta-D-glucosyl-15-methyl-N-tetracosanoylhexadecasphing-4-enine	798.22730	JFCQQLVQYUOOGE-IHLHDRQCSA-N	C47H91NO8		chebi:70815		formula	C47H91NO8
chebi:71460				(E)-isopentadec-2-enoyl-CoA(4-)		CC(C)CCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C36H62N7O17P3S/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h13,15,22-25,29-31,35,46-47H,5-12,14,16-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/b15-13+/t25-,29-,30-,31+,35-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-13-methyltetradec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	(E)-isopentadec-2-enoyl-coenzyme A(4-)	C36H58N7O17P3S	BRWSZHQQYCLCAA-LJMZAVAKSA-J	(E)-13-methyltetradec-2-enoyl-coenzyme A(4-)	(E)-13-methyltetradec-2-enoyl-CoA(4-)	(2E)-13-methyltetradecenoyl-CoA	985.86900		chebi:58856		formula	C36H58N7O17P3S
chebi:31434				Coumermycin D		CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](O)[C@H]7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C	C43H49N3O18	MDWKFXALIRELND-UYUGCTTCSA-N	InChI=1S/C43H49N3O18/c1-15-20(36(53)45-24-26(47)18-10-12-21(16(2)32(18)61-38(24)55)59-40-30(51)28(49)34(57-8)42(4,5)63-40)14-44-23(15)37(54)46-25-27(48)19-11-13-22(17(3)33(19)62-39(25)56)60-41-31(52)29(50)35(58-9)43(6,7)64-41/h10-14,28-31,34-35,40-41,44,47-52H,1-9H3,(H,45,53)(H,46,54)/t28-,29-,30+,31+,34+,35+,40+,41+/m0/s1	895.860	Coumermycin D				kegg	C12480;	;formula	C43H49N3O18
chebi:128138				[(8R,9R,10S)-6-ethylsulfonyl-9-[4-[2-(2-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		CCS(=O)(=O)N1CCCCN2[C@@H](C1)[C@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=CC=N4	439.572	SVGNIWFXRRYTAB-RBZQAINGSA-N	C24H29N3O3S	InChI=1S/C24H29N3O3S/c1-2-31(29,30)26-15-5-6-16-27-22(17-26)24(23(27)18-28)20-11-8-19(9-12-20)10-13-21-7-3-4-14-25-21/h3-4,7-9,11-12,14,22-24,28H,2,5-6,15-18H2,1H3/t22-,23+,24+/m0/s1				lincs	LSM-39693;	;formula	C24H29N3O3S
chebi:86190				1-[(9Z)-octadecenoyl]-2-docosanoyl-sn-glycero-3-phosphocholine		CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:1n9/22:0)	(2R)-2-(docosanoyloxy)-3-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	InChI=1S/C48H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h21,26,46H,6-20,22-25,27-45H2,1-5H3/b26-21-/t46-/m1/s1	C48H94NO8P	844.23560	PC(18:1w9/22:0)	VKFMYKGEBZVPJU-MLLRONJJSA-N	Phosphatidylcholine(18:1w9/22:0)	1-Oleoyl-2-behenoyl-sn-glycero-3-phosphocholine	PC(18:1n9/22:0)	GPCho(18:1w9/22:0)	GPCho(18:1n9/22:0)	PC(18:1(9Z)/22:0)		chebi:66865		hmdb	HMDB08117;	;formula	C48H94NO8P;	;lipid_maps_instance	LMGP01010909
chebi:67325				Didemnidine B		IAMCWSVWBJVYIO-UHFFFAOYSA-N	C17H23BrN4O2	InChI=1S/C17H23BrN4O2/c18-12-4-5-13-14(11-22-15(13)10-12)16(23)17(24)21-9-3-8-20-7-2-1-6-19/h4-5,10-11,20,22H,1-3,6-9,19H2,(H,21,24)	395.29400	NCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12	N-[3-(4-aminobutylamino)propyl]-2-(6-bromo-1H-indol-3-yl)-2-oxo-acetamide				pmid	21348447;	;formula	C17H23BrN4O2
chebi:121553				N-[3-(2-ethyl-1-piperidinyl)propyl]-2-[(1-methyl-2-oxo-4-quinolinyl)oxy]acetamide		385.501	CCC1CCCCN1CCCNC(=O)COC2=CC(=O)N(C3=CC=CC=C32)C	InChI=1S/C22H31N3O3/c1-3-17-9-6-7-13-25(17)14-8-12-23-21(26)16-28-20-15-22(27)24(2)19-11-5-4-10-18(19)20/h4-5,10-11,15,17H,3,6-9,12-14,16H2,1-2H3,(H,23,26)	C22H31N3O3	ZHHJXQQMEAKFPB-UHFFFAOYSA-N				lincs	LSM-32996;	;formula	C22H31N3O3
chebi:119387				LSM-30836		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OC)[C@H](C)CO	CPFCVXYAQBATNY-PMAPCBKXSA-N	InChI=1S/C25H32N2O5/c1-17-13-27(18(2)15-28)24(29)22-12-8-7-11-21(22)20-10-6-5-9-19(20)16-32-23(17)14-26(3)25(30)31-4/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18-,23-/m1/s1	C25H32N2O5	440.533				lincs	LSM-30836;	;formula	C25H32N2O5
chebi:94069				2-amino-1-cyclohexyl-3-pyrrolo[3,2-b]quinoxalinecarboxylic acid ethyl ester		338.404	PSQUYVWVHWNPIG-UHFFFAOYSA-N	InChI=1S/C19H22N4O2/c1-2-25-19(24)15-16-18(22-14-11-7-6-10-13(14)21-16)23(17(15)20)12-8-4-3-5-9-12/h6-7,10-12H,2-5,8-9,20H2,1H3	CCOC(=O)C1=C(N(C2=NC3=CC=CC=C3N=C12)C4CCCCC4)N	C19H22N4O2				lincs	LSM-4671;	;formula	C19H22N4O2
chebi:125306				LSM-36777		348.369	NVJHSDSXMVEEAW-CVEARBPZSA-N	CC(=O)N[C@@H]1CC=CCCC(=O)N[C@@H](COC1=O)C2=CC=C(C=C2)F	InChI=1S/C18H21FN2O4/c1-12(22)20-15-5-3-2-4-6-17(23)21-16(11-25-18(15)24)13-7-9-14(19)10-8-13/h2-3,7-10,15-16H,4-6,11H2,1H3,(H,20,22)(H,21,23)/t15-,16+/m1/s1	C18H21FN2O4		chebi:24995		lincs	LSM-36777;	;formula	C18H21FN2O4
chebi:105272				N-(2-fluorophenyl)-6-(1,2,4-triazol-1-yl)-3-pyridinecarboxamide		InChI=1S/C14H10FN5O/c15-11-3-1-2-4-12(11)19-14(21)10-5-6-13(17-7-10)20-9-16-8-18-20/h1-9H,(H,19,21)	C1=CC=C(C(=C1)NC(=O)C2=CN=C(C=C2)N3C=NC=N3)F	283.261	C14H10FN5O	IXRCQJJTSCHAFO-UHFFFAOYSA-N				lincs	LSM-16635;	;formula	C14H10FN5O
chebi:65486				betulin di(3-carboxybutanoate)		670.91550	4,4'-[(3beta)-lup-20(29)-ene-3,28-diylbis(oxy)]bis(2-methyl-4-oxobutanoic acid)	C40H62O8	InChI=1S/C40H62O8/c1-23(2)26-12-17-40(22-47-31(41)20-24(3)34(43)44)19-18-38(8)27(33(26)40)10-11-29-37(7)15-14-30(48-32(42)21-25(4)35(45)46)36(5,6)28(37)13-16-39(29,38)9/h24-30,33H,1,10-22H2,2-9H3,(H,43,44)(H,45,46)/t24?,25?,26-,27+,28-,29+,30-,33+,37-,38+,39+,40+/m0/s1	betulin diester	[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)CC(C)C(O)=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])COC(=O)CC(C)C(O)=O	WFCWZNNEFSCJLR-KPSWSAGWSA-N				formula	C40H62O8
chebi:104091				N2-(5-chloro-2-methoxyphenyl)quinazoline-2,4-diamine		300.743	C15H13ClN4O	OMGXTBFTOSJKCQ-UHFFFAOYSA-N	InChI=1S/C15H13ClN4O/c1-21-13-7-6-9(16)8-12(13)19-15-18-11-5-3-2-4-10(11)14(17)20-15/h2-8H,1H3,(H3,17,18,19,20)	COC1=C(C=C(C=C1)Cl)NC2=NC3=CC=CC=C3C(=N2)N				lincs	LSM-15449;	;formula	C15H13ClN4O
chebi:64071				SB 224289(1+)		C32H33N4O3	SB 224289 cation	1'-methyl-5-{[2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]carbonyl}-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidinium]	521.62940	C[NH+]1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)c3cc21	ATQMRMGXINTJHV-UHFFFAOYSA-O	InChI=1S/C32H32N4O3/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32/h4-9,16-18H,10-15,19H2,1-3H3/p+1				formula	C32H33N4O3
chebi:126361				(6S,7S,8R)-7-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		DUYFFANIOYJIMN-URVUXULASA-N	C22H21FN2O4S	InChI=1S/C22H21FN2O4S/c1-30(28,29)24-12-19-22(20(14-26)25(19)21(27)13-24)17-8-4-15(5-9-17)2-3-16-6-10-18(23)11-7-16/h4-11,19-20,22,26H,12-14H2,1H3/t19-,20+,22+/m1/s1	CS(=O)(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)F	428.478				lincs	LSM-37926;	;formula	C22H21FN2O4S
chebi:52172				nilotinib		4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide	529.51580	nilotinibum	nilotinib	HHZIURLSWUIHRB-UHFFFAOYSA-N	AMN107	InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)	AMN 107	C28H22F3N7O	Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F		chebi:37622		wikipedia	Nilotinib;	;lincs	LSM-1099;	;kegg	D08953;	;formula	C28H22F3N7O;	;cas	641571-10-0;	;drugbank	DB04868
chebi:59441				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc		Fuca1-2Galb1-3(Fuca1-4)GlcNAcb	Fucalpha1-4[Fucalpha1-2Galbeta1-3]GlcNAcbeta-	InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)44-20-10(5-29)42-23(39)11(27-8(3)30)21(20)45-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23+,24-,25-,26-/m0/s1	Fucalpha1-2Galbeta1-3(Fucalpha1-4)GlcNAcbeta	OXNGKCPRVRBHPO-XLMUYGLTSA-N	Lewis b	alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-L-fucosyl-(1->4)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucose	C26H45NO19	6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc	Le(b)	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	675.63080		chebi:59440		beilstein	5232607;	;pmid	8737251	19443021	25568069;	;formula	C26H45NO19;	;reaxys	5232607
chebi:29056		chebi:11407	chebi:863	chebi:19294	chebi:19292		lipid IVA		Lipid IV(A)	2,3,2'3'-Tetrakis(beta-hydroxymyristoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1,4'-bisphosphate	Lipid A disaccharide bisphosphate	lipid IVa	InChI=1S/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1	KVJWZTLXIROHIL-QDORLFPLSA-N	2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-4-O-phosphono-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose	lipid IVA	1405.70700	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O	2,3,2'3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1,4'-bisphosphate	C68H130N2O23P2		chebi:25051		beilstein	4648798;	;kegg	C04919;	;formula	C68H130N2O23P2;	;lipid_maps_instance	LMSL01040001
chebi:17853		chebi:22031	chebi:12740	chebi:8942		S-acetylcysteamine		S-(2-aminoethyl) ethanethioate	InChI=1S/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3	C4H9NOS	YBWLIIDAKFNRBL-UHFFFAOYSA-N	119.18640	S-Acetylthioethanolamine	CC(=O)SCCN		chebi:51277		beilstein	1743121;	;kegg	C03537;	;formula	C4H9NOS
chebi:77898				1-\{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl\}imidazole		C16H13Cl3N2OS	QXHHHPZILQDDPS-UHFFFAOYSA-N	1-{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole	InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2	Clc1sccc1COC(Cn1ccnc1)c1ccc(Cl)cc1Cl	387.71100		chebi:25698	chebi:23697		cas	65899-73-2;	;lincs	LSM-5028;	;kegg	C08082	D00890;	;formula	C16H13Cl3N2OS
chebi:128297				(6R,7R,8R)-4-[cyclopropyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(4-methoxyphenyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C24H26N2O4	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5CC5	406.475	WAHANFXMDDRLLD-QNWVGRARSA-N	InChI=1S/C24H26N2O4/c1-30-19-10-8-16(9-11-19)15-2-4-17(5-3-15)23-20-12-25(24(29)18-6-7-18)13-22(28)26(20)21(23)14-27/h2-5,8-11,18,20-21,23,27H,6-7,12-14H2,1H3/t20-,21-,23+/m0/s1				lincs	LSM-39852;	;formula	C24H26N2O4
chebi:111156				1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		604.781	InChI=1S/C35H48N4O5/c1-24-21-39(25(2)23-40)34(41)30-20-28(37(4)5)17-18-32(30)44-26(3)12-9-10-19-43-33(24)22-38(6)35(42)36-31-16-11-14-27-13-7-8-15-29(27)31/h7-8,11,13-18,20,24-26,33,40H,9-10,12,19,21-23H2,1-6H3,(H,36,42)/t24-,25+,26-,33-/m0/s1	UBYZDEGPUXBRQE-CEMVDLCSSA-N	C35H48N4O5	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43		chebi:24995		lincs	LSM-22599;	;formula	C35H48N4O5
chebi:111055				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	C28H44F3N3O5	InChI=1S/C28H44F3N3O5/c1-19-16-34(20(2)18-35)27(37)23-15-22(32(4)5)10-11-24(23)39-21(3)9-7-8-14-38-25(19)17-33(6)26(36)12-13-28(29,30)31/h10-11,15,19-21,25,35H,7-9,12-14,16-18H2,1-6H3/t19-,20-,21-,25+/m1/s1	IUWUHICBQVKRRR-YCFYUYSTSA-N	559.662		chebi:24995		lincs	LSM-22498;	;formula	C28H44F3N3O5
chebi:66216				tetrahydroxysqualene		C\\C(CC\\C=C(/C)CCC=C(CO)CO)=C/CC\\C=C(/C)CC\\C=C(/C)CCC=C(CO)CO	YMMHDITUHQNNKU-DKTKHUEWSA-N	C30H50O4	474.71560	(6E,10E,14E,18E)-2,23-bis(hydroxymethyl)-6,10,15,19-tetramethyltetracosa-2,6,10,14,18,22-hexaene-1,24-diol	InChI=1S/C30H50O4/c1-25(13-7-15-27(3)17-9-19-29(21-31)22-32)11-5-6-12-26(2)14-8-16-28(4)18-10-20-30(23-33)24-34/h11-12,15-16,19-20,31-34H,5-10,13-14,17-18,21-24H2,1-4H3/b25-11+,26-12+,27-15+,28-16+		chebi:15734		pmid	18710283;	;formula	C30H50O4;	;reaxys	19220861
chebi:84559				2,4-dinitroanisole		1-methoxy-2,4-dinitrobenzene	2,4-Dinitrophenyl methyl ether	InChI=1S/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3	2,4-Nitroanisole	CVYZVNVPQRKDLW-UHFFFAOYSA-N	2,4-Dinitrophenylmethyl ether	COc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O	C7H6N2O5	alpha-dinitroanisole	Dinitroanisole	2,4-dinitroanisole	2,4-Dinitro-1-methoxy-benzene	198.13290		chebi:84580		wikipedia	2\,4-Dinitroanisole;	;formula	C7H6N2O5;	;cas	119-27-7;	;metacyc	CPD-17560;	;pmid	23892166	25212590	23280483	25476794	25460743	25620422	25281383	25083594	23373810	25736204;	;reaxys	1881474
chebi:130914				(6R,7R,8S)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		467.509	InChI=1S/C26H27F2N3O3/c1-16(2)4-3-5-17-6-8-18(9-7-17)25-22-13-30(14-24(33)31(22)23(25)15-32)26(34)29-21-12-19(27)10-11-20(21)28/h6-12,16,22-23,25,32H,4,13-15H2,1-2H3,(H,29,34)/t22-,23+,25+/m0/s1	TZMUHRKRDKHYRQ-JBRSBNLGSA-N	C26H27F2N3O3	CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F				lincs	LSM-42462;	;formula	C26H27F2N3O3
chebi:32411				10,12-octadecadiynoic acid		CCCCCC#CC#CCCCCCCCCC(O)=O	10,12-octadecadiynoic acid	Octadeca-10,12-diinsaeure	WNNYSRHBDYRXCH-UHFFFAOYSA-N	276.41372	10a12a-18:2	octadeca-10,12-diynoic acid	InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,10-17H2,1H3,(H,19,20)	C18H28O2		chebi:61234		cas	7333-25-7;	;beilstein	1786681;	;pmid	1182928;	;formula	C18H28O2;	;reaxys	1786681
chebi:107895				2-(4-chlorophenyl)-5-(1-piperidinyl)-4-oxazolecarbonitrile		287.745	C15H14ClN3O	WQKOIGIXISYXPV-UHFFFAOYSA-N	InChI=1S/C15H14ClN3O/c16-12-6-4-11(5-7-12)14-18-13(10-17)15(20-14)19-8-2-1-3-9-19/h4-7H,1-3,8-9H2	C1CCN(CC1)C2=C(N=C(O2)C3=CC=C(C=C3)Cl)C#N				lincs	LSM-19272;	;formula	C15H14ClN3O
chebi:58714				beta-L-Ara4N-lipid A(2-)		CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP([O-])(=O)O[C@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O	4-O-(4-amino-4-deoxy-beta-L-arabinopyranosyloxyphosphinato)-2-deoxy-6-O-(2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphonato-alpha-D-glucopyranose	1927.47900	4-amino-4-deoxy-beta-L-arabinopyranosyl-lipid A	YMFWPVNDZMQXAY-ZHOUPIGSSA-L	InChI=1S/C99H187N3O28P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(109)123-79(66-60-54-48-42-35-29-23-17-11-5)72-88(111)127-96-90(102-84(107)71-78(65-59-53-47-41-34-28-22-16-10-4)122-85(108)67-61-55-49-43-36-30-24-18-12-6)97(124-81(73-103)94(96)128-132(118,119)130-99-93(114)91(112)80(100)74-120-99)121-75-82-92(113)95(126-87(110)70-77(105)64-58-52-46-40-33-27-21-15-9-3)89(98(125-82)129-131(115,116)117)101-83(106)69-76(104)63-57-51-45-39-32-26-20-14-8-2/h76-82,89-99,103-105,112-114H,7-75,100H2,1-6H3,(H,101,106)(H,102,107)(H,118,119)(H2,115,116,117)/p-2/t76-,77-,78-,79-,80+,81-,82-,89-,90-,91+,92-,93-,94-,95-,96-,97-,98-,99-/m1/s1	C99H185N3O28P2				formula	C99H185N3O28P2
chebi:31027				(-)-8-Demethylmaritidine		273.328	TZTBAJFJEZRQCV-RLCCDNCMSA-N	C16H19NO3	COc1cc2c(CN3CC[C@@]22C=C[C@@H](O)C[C@H]32)cc1O	(-)-8-Demethylmaritidine	InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/t11-,15+,16+/m1/s1				kegg	C12180;	;knapsack	C00027784	C00027600;	;formula	C16H19NO3
chebi:112917				3-[(4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione		LNWUGGPDGVUHOY-UHFFFAOYSA-N	InChI=1S/C16H15N3OS/c1-12-7-9-14(10-8-12)20-11-15-17-18-16(21)19(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,21)	297.376	C16H15N3OS	CC1=CC=C(C=C1)OCC2=NNC(=S)N2C3=CC=CC=C3				lincs	LSM-24327;	;formula	C16H15N3OS
chebi:39282				iodomethane		Monoiodmethan	monoiodomethane	[H]C([H])([H])I	Methyljodid	141.93899	Jod-methan	iodomethane	InChI=1S/CH3I/c1-2/h1H3	MeI	methyl iodide	CH3I	Methyliodid	Iodmethan	INQOMBQAUSQDDS-UHFFFAOYSA-N				wikipedia	Iodomethane;	;beilstein	969135;	;kegg	C18448;	;gmelin	1233;	;formula	CH3I;	;cas	74-88-4;	;reaxys	969135;	;pmid	8750905	19806715
chebi:2531				Akuammidine		Rhazin	352.428	COC(=O)C1(CO)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3C[C@H]1\\C(CN23)=C/C	C21H24N2O3	RCEFXZXHYFOPIE-WBOATDDDSA-N	InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17-,18-,21?/m0/s1	Akuammidine				cas	639-36-1;	;kegg	C09026;	;knapsack	C00001681;	;formula	C21H24N2O3
chebi:89530				PA(16:0/18:1(11Z))		Phosphatidic acid(34:1)	Phosphatidic acid(16:0/18:1n7)	[(2R)-3-(hexadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propoxy]phosphonic acid	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP(O)(=O)O	PA(16:0/18:1n7)	YDFKTEAAIYLUQP-JUOLSMOWSA-N	1-Hexadecanoyl-2-(11Z-octadecenoyl)-sn-phosphatidic acid	674.930	InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,35H,3-12,14,16-34H2,1-2H3,(H2,40,41,42)/b15-13-/t35-/m1/s1	Phosphatidic acid(16:0/18:1w7)	C37H71O8P	PA(34:1)	1-Palmitoyl-2-vaccenoyl-sn-glycero-3-phosphate	PA(16:0/18:1w7)	Phosphatidic acid(16:0/18:1)	PA(16:0/18:1)		chebi:16337		wikipedia	Lecithin;	;hmdb	HMDB07858;	;pmid	20671299	12618218	16185776;	;formula	C37H71O8P;	;metacyc	L-PHOSPHATIDATE
chebi:94719				4-amino-N-(2-quinoxalinyl)benzenesulfonamide		300.337	C1=CC=C2C(=C1)N=CC(=N2)NS(=O)(=O)C3=CC=C(C=C3)N	C14H12N4O2S	NHZLNPMOSADWGC-UHFFFAOYSA-N	InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)		chebi:35358		lincs	LSM-5791;	;formula	C14H12N4O2S
chebi:45707				3,4-dihydrospheroidene		1-methoxy-1,2,7',8'-tetrahydro-psi,psi-carotene	570.93040	COC(C)(C)CCC\\C(C)=C\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	Methoxyneurosporene	C41H62O	InChI=1S/C41H62O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18,20-22,24-28,30-31H,14,17,19,23,29,32-33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+	IUUXWKRRZDDNQG-JLKFYMEISA-N	Dihydrospheroidene		chebi:35329		pmid	9230708	1510992	8502725	24306503	16866471	1612412;	;cas	29753-50-2;	;reaxys	2188306;	;formula	C41H62O;	;lipid_maps_instance	LMPR01070149
chebi:100491				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(3-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenyl-1-piperazinyl)ethanone		C28H37N3O7S	559.676	JIBJCGLYXNSLDN-KQPVPGJTSA-N	InChI=1S/C28H37N3O7S/c1-36-23-8-5-9-25(16-23)39(34,35)31-18-22(32)19-37-20-27-26(31)11-10-24(38-27)17-28(33)30-14-12-29(13-15-30)21-6-3-2-4-7-21/h2-9,16,22,24,26-27,32H,10-15,17-20H2,1H3/t22-,24-,26-,27+/m1/s1	COC1=CC(=CC=C1)S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)N4CCN(CC4)C5=CC=CC=C5)O				lincs	LSM-11865;	;formula	C28H37N3O7S
chebi:27346				xylonates				chebi:33761		
chebi:119043				2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]acetic acid		InChI=1S/C15H21NO6S/c1-10-2-5-12(6-3-10)23(20,21)16-13-7-4-11(8-15(18)19)22-14(13)9-17/h2-3,5-6,11,13-14,16-17H,4,7-9H2,1H3,(H,18,19)/t11-,13-,14+/m0/s1	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)O	BRLNHSCHDPURAU-FPMFFAJLSA-N	C15H21NO6S	343.397				lincs	LSM-30492;	;formula	C15H21NO6S
chebi:62214				5-hydroxykynurenaminium(1+)		5-hydroxykynurenamine(1+)	InChI=1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2/p+1	5-hydroxykynurenaminium cation	JANBBPTXDKFOQR-UHFFFAOYSA-O	Nc1ccc(O)cc1C(=O)CC[NH3+]	181.21170	C9H13N2O2	3-(2-amino-5-hydroxyphenyl)-3-oxopropan-1-aminium	5-hydroxykynurenamine				formula	C9H13N2O2
chebi:68852				all-trans-polyprenol phosphate(2-)		polyprenol phosphate(2-)	polyprenyl phosphate(2-)	HO4P(C6H8)n	all-trans-polyprenyl phosphate(2-)	an all-trans-polyprenyl phosphate				formula	HO4P(C6H8)n
chebi:88354				3-hydroxyphloretin 2'-O-xylosylglucoside		3-hydroxyphloretin 2'-(6-O-beta-xylosyl-beta-glucoside)	584.524	3-hydroxyphloretin 2'-(6-O-xylosylglucoside)	2-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside	3-hydroxyphloretin 2'-(6-O-beta-D-xylosyl-beta-D-glucoside)	InChI=1S/C26H32O15/c27-11-6-15(31)19(13(29)4-2-10-1-3-12(28)14(30)5-10)17(7-11)40-26-24(37)22(35)21(34)18(41-26)9-39-25-23(36)20(33)16(32)8-38-25/h1,3,5-7,16,18,20-28,30-37H,2,4,8-9H2/t16-,18-,20+,21-,22+,23-,24-,25+,26-/m1/s1	C1(=CC(=CC(=C1C(=O)CCC2=CC(=C(C=C2)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O3)O)O)O	C26H32O15	ILXISCCVBSLKSX-SUFHHTCNSA-N		chebi:71230	chebi:28749		formula	C26H32O15
chebi:64862				1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate(2-)		1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate	1-acyl-2-palmitoyl-sn-glycero-3-phosphate(2-)	[H][C@@](COC([*])=O)(COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC	C20H36O8PR	1-acyl-2-palmitoyl-sn-glycero-3-phosphate		chebi:58608		formula	C20H36O8PR
chebi:90355				phenylpropiolic acid		InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)	Phenylacetylene monocarboxylic acid	Phenylpropynoic acid	OC(=O)C#CC=1C=CC=CC1	beta-Phenylpropargylic acid	XNERWVPQCYSMLC-UHFFFAOYSA-N	146.143	C9H6O2	beta-phenylpropargylic acid	Phenylacetylenecarboxylic acid	3-Phenylpropynoic acid	3-Phenylpropiolic acid	3-phenyl-2-propynoic acid		chebi:73474	chebi:79020		wikipedia	Phenylpropiolic_acid;	;hmdb	HMDB02359;	;formula	C9H6O2;	;cas	637-44-5;	;pmid	16826299	11924854	25652283;	;reaxys	742587
chebi:59387				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-Galp		CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O	C20H35NO16	VGVHVNDLCYSGNE-DYAHILLTSA-N	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-D-galactopyranose	545.48900	InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(36-20-14(30)13(29)10(26)6(2-22)34-20)8(4-24)35-19(9)37-17-11(27)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18?,19+,20+/m1/s1	Paragloboside trisaccharide	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-D-Gal				beilstein	4620254;	;pmid	8678291;	;formula	C20H35NO16
chebi:105407				1-(4-methylphenyl)-3-(6-quinolinyl)-2-propen-1-one		C19H15NO	CC1=CC=C(C=C1)C(=O)C=CC2=CC3=C(C=C2)N=CC=C3	273.329	XTHGMMSMWJSJSG-UHFFFAOYSA-N	InChI=1S/C19H15NO/c1-14-4-8-16(9-5-14)19(21)11-7-15-6-10-18-17(13-15)3-2-12-20-18/h2-13H,1H3		chebi:23086		lincs	LSM-16770;	;formula	C19H15NO
chebi:119564				N-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		InChI=1S/C29H36N4O5/c1-20-17-33(21(2)19-34)28(36)24-13-23(8-11-29(37)9-4-5-10-29)16-31-27(24)38-25(20)18-32(3)26(35)14-22-7-6-12-30-15-22/h6-7,12-13,15-16,20-21,25,34,37H,4-5,9-10,14,17-19H2,1-3H3/t20-,21-,25-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@H](C)CO	XZDMLRGMHLQVSQ-DNRQZRRGSA-N	C29H36N4O5	520.621		chebi:35618		lincs	LSM-31011;	;formula	C29H36N4O5
chebi:23527				cytochalasin B		479.60780	InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1	(3E,5R,9R,11E,12aS,13S,15S,15aS,16S,18aS)-16-benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylidene-6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-2H-oxacyclotetradecino[2,3-d]isoindole-2,18(5H)-dione	Phomin	GBOGMAARMMDZGR-TYHYBEHESA-N	C29H37NO5	[H][C@@]12\\C=C\\C[C@H](C)CCC[C@@H](O)\\C=C\\C(=O)O[C@]11C(=O)N[C@@H](Cc3ccccc3)[C@]1([H])[C@H](C)C(=C)[C@H]2O		chebi:25000	chebi:24995		wikipedia	Cytochalasin_B;	;kegg	C19954;	;formula	C29H37NO5;	;lipid_maps_instance	LMPK11000002;	;cas	14930-96-2;	;reaxys	1096210;	;pmid	22882828
chebi:61345				chrysobactin		N(2)-(2,3-dihydroxybenzoyl)-D-lysyl-L-serine	NCCCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@@H](CO)C(O)=O	2-(2,3-dihydroxybenzoyl)-D-lysyl-L-serine	NNTXFOAPABMVEG-MNOVXSKESA-N	C16H23N3O7	369.36970	InChI=1S/C16H23N3O7/c17-7-2-1-5-10(15(24)19-11(8-20)16(25)26)18-14(23)9-4-3-6-12(21)13(9)22/h3-4,6,10-11,20-22H,1-2,5,7-8,17H2,(H,18,23)(H,19,24)(H,25,26)/t10-,11+/m1/s1		chebi:46761	chebi:15734	chebi:25384		cas	120124-51-8;	;pmcid	PMC207143;	;pmid	1392469	18803373	8837459	12231882	1787788;	;formula	C16H23N3O7;	;metacyc	CPD-12582
chebi:68722				mollicellin H		InChI=1S/C21H20O6/c1-10(2)5-6-13-12(4)19-17(8-16(13)24)26-20-14(9-22)15(23)7-11(3)18(20)21(25)27-19/h5,7-9,23-24H,6H2,1-4H3	CC(C)=CCc1c(O)cc2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c1C	C21H20O6	3,7-dihydroxy-1,9-dimethyl-8-(3-methylbut-2-en-1-yl)-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-4-carbaldehyde	FMQCQXQSBWELFR-UHFFFAOYSA-N	368.37990		chebi:17478	chebi:75939		hmdb	HMDB33344;	;chemspider	134853;	;pmid	19663417;	;formula	C21H20O6;	;reaxys	15754561
chebi:91122				4-nitrophenyl alpha-D-glucoside		InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12+/m1/s1	4-Nitrophenyl alpha-glucoside	4-nitrophenyl alpha-D-glucopyranoside	C12H15NO8	301.250	O1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC=2C=CC(=CC2)[N+]([O-])=O)O)O)O)CO	IFBHRQDFSNCLOZ-ZIQFBCGOSA-N	p-nitrophenyl alpha-D-glucoside		chebi:22390		cas	3767-28-0;	;pmid	16495668;	;formula	C12H15NO8;	;reaxys	92212
chebi:129043				(2R,3R)-2-(hydroxymethyl)-3-phenyl-N-propan-2-yl-1-(5-pyrimidinylmethyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide		VGQSROZPFFDGRA-RBUKOAKNSA-N	C21H27N5O2	381.472	CC(C)NC(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3=CN=CN=C3)CO)C4=CC=CC=C4	InChI=1S/C21H27N5O2/c1-15(2)24-20(28)25-12-21(13-25)19(17-6-4-3-5-7-17)18(11-27)26(21)10-16-8-22-14-23-9-16/h3-9,14-15,18-19,27H,10-13H2,1-2H3,(H,24,28)/t18-,19+/m0/s1				lincs	LSM-40595;	;formula	C21H27N5O2
chebi:111693				1-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-cyclohexylurea		XMVMBOAJKPBQKX-CJYOKPGZSA-N	621.190	InChI=1S/C30H41ClN4O6S/c1-20-17-35(21(2)19-36)29(37)16-22-15-25(33-30(38)32-24-7-5-4-6-8-24)11-14-27(22)41-28(20)18-34(3)42(39,40)26-12-9-23(31)10-13-26/h9-15,20-21,24,28,36H,4-8,16-19H2,1-3H3,(H2,32,33,38)/t20-,21-,28+/m1/s1	C30H41ClN4O6S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO		chebi:35358		lincs	LSM-23107;	;formula	C30H41ClN4O6S
chebi:99185				LSM-10564		InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21-,22-,23-/m0/s1	C25H35N3O6	C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC	YDHXSWOLXDIZHC-DYCPSGBQSA-N	473.563		chebi:24995		lincs	LSM-10564;	;formula	C25H35N3O6
chebi:32639				acetaminophen glutathione conjugate		AA-Glutathion	AA-Gsh	456.47132	C18H24N4O8S	CC(=O)Nc1ccc(O)c(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c1	Acetaminophen glutathion	VFNAXGMNFCUWCI-RYUDHWBXSA-N	L-gamma-glutamyl-S-(5-acetamido-2-hydroxyphenyl)-L-cysteinylglycine	3-(Glutathion-S-yl)acetaminophen	InChI=1S/C18H24N4O8S/c1-9(23)21-10-2-4-13(24)14(6-10)31-8-12(17(28)20-7-16(26)27)22-15(25)5-3-11(19)18(29)30/h2,4,6,11-12,24H,3,5,7-8,19H2,1H3,(H,20,28)(H,21,23)(H,22,25)(H,26,27)(H,29,30)/t11-,12-/m0/s1	Glutathione-S-acetaminophen conjugate				formula	C18H24N4O8S
chebi:122344				1-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-3-propylurea		C17H32N4O4	XCSADXMQLTVTGS-KFWWJZLASA-N	InChI=1S/C17H32N4O4/c1-3-6-18-17(24)19-14-5-4-13(25-15(14)12-22)11-16(23)21-9-7-20(2)8-10-21/h13-15,22H,3-12H2,1-2H3,(H2,18,19,24)/t13-,14-,15+/m1/s1	CCCNC(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CC(=O)N2CCN(CC2)C	356.461				lincs	LSM-33787;	;formula	C17H32N4O4
chebi:35773				(TBPY-5)-pentaoxoiodate(3-)		(TBPY-5)-pentaoxidoiodate(3-)	(TBPY-5)-pentaoxoiodate(3-)	SWXNPWCXBRAIOF-UHFFFAOYSA-K	InChI=1S/H3IO5/c2-1(3,4,5)6/h(H3,2,3,4,5,6)/p-3	IO5	[O-]I([O-])([O-])(=O)=O	206.90147		chebi:35769		gmelin	324253;	;formula	IO5
chebi:124867				4,4,4-trifluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		InChI=1S/C29H38F3N3O5/c1-19-15-35(20(2)18-36)28(38)14-22-13-23(33-27(37)11-12-29(30,31)32)7-10-25(22)40-26(19)17-34(3)16-21-5-8-24(39-4)9-6-21/h5-10,13,19-20,26,36H,11-12,14-18H2,1-4H3,(H,33,37)/t19-,20+,26-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3=CC=C(C=C3)OC)[C@H](C)CO	IUJLOVQYFFXLDN-UNVFRBQDSA-N	565.625	C29H38F3N3O5				lincs	LSM-36309;	;formula	C29H38F3N3O5
chebi:82598				eprinomectin component B1b		WPNHOHPRXXCPRA-UCRMFYOVSA-N	(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-6'-isopropyl-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecin-13,2'-pyran]-7-yl 4-O-(4-acetamido-2,4,6-trideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside	CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)\\C=C\\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\\C=C2/C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1NC(C)=O	(4''R)-4''-(acetylamino)-5-O-demethyl-25-de(1-methylpropyl)-4''-deoxy-15-(1-methylethyl)avermectin A1a	900.10220	InChI=1S/C49H73NO14/c1-25(2)43-28(5)17-18-48(64-43)23-35-20-34(63-48)16-15-27(4)44(26(3)13-12-14-33-24-57-46-42(52)29(6)19-36(47(53)60-35)49(33,46)54)61-40-22-38(56-11)45(31(8)59-40)62-39-21-37(55-10)41(30(7)58-39)50-32(9)51/h12-15,17-19,25-26,28,30-31,34-46,52,54H,16,20-24H2,1-11H3,(H,50,51)/b13-12+,27-15+,33-14+/t26-,28-,30-,31-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-,46+,48+,49+/m0/s1	C49H73NO14	eprinomectin B1b		chebi:82599	chebi:22160		cas	133305-89-2;	;reaxys	10757160;	;formula	C49H73NO14
chebi:6521				lonchocarpenin		CCYKXDPVYWRNMH-UHFFFAOYSA-N	4-hydroxy-5-methoxy-3-(4-methoxyphenyl)-8,8-dimethyl-10-(3-methylbut-2-en-1-yl)-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one	448.50760	COc1ccc(cc1)-c1c(O)c2c(OC)c3C=CC(C)(C)Oc3c(CC=C(C)C)c2oc1=O	C27H28O6	InChI=1S/C27H28O6/c1-15(2)7-12-18-23-19(13-14-27(3,4)33-23)24(31-6)21-22(28)20(26(29)32-25(18)21)16-8-10-17(30-5)11-9-16/h7-11,13-14,28H,12H2,1-6H3		chebi:25235		kegg	C10491;	;formula	C27H28O6;	;cas	22263-56-5;	;reaxys	27068675;	;knapsack	C00002543;	;pmid	24705564	24079177
chebi:62945				thromboxane anion		thromboxane anions		chebi:62943		formula	
chebi:99425				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		InChI=1S/C30H33N3O6/c1-37-22-10-7-20(8-11-22)32-30(36)33-21-9-12-26-24(15-21)25-16-23(38-27(18-34)29(25)39-26)17-28(35)31-14-13-19-5-3-2-4-6-19/h2-12,15,23,25,27,29,34H,13-14,16-18H2,1H3,(H,31,35)(H2,32,33,36)/t23-,25+,27-,29-/m0/s1	C30H33N3O6	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCCC5=CC=CC=C5	531.601	FOSRSIPYUZSGIW-KLPDMWAPSA-N				lincs	LSM-10804;	;formula	C30H33N3O6
chebi:95563				3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide		440.536	InChI=1S/C24H32N4O4/c1-15-13-28(16(2)14-29)24(31)20-10-19(11-26-22(20)32-21(15)12-25-3)17-7-6-8-18(9-17)23(30)27(4)5/h6-11,15-16,21,25,29H,12-14H2,1-5H3/t15-,16+,21-/m1/s1	JOFZJSROTWODFL-VWKPWSFCSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@@H]1CNC)[C@@H](C)CO	C24H32N4O4				lincs	LSM-6942;	;formula	C24H32N4O4
chebi:51171				hexasilsesquioxane cage		H6O9Si6	FCAMXFIJXPLMPH-UHFFFAOYSA-N	[H][Si]12O[Si]3([H])O[Si]([H])(O1)O[Si]1([H])O[Si]([H])(O2)O[Si]([H])(O3)O1	InChI=1S/H6O9Si6/c1-10-4-12-2-13-5-11(1)7-15(9-13)3-14(6-10)8-12/h10-15H	318.55524	tetracyclo[5.5.1.1(3,11).1(5,9)]hexasiloxane				gmelin	1128067;	;formula	H6O9Si6
chebi:67095				heptane-1,2,3-triol		CCCCC(O)C(O)CO	1,2,3-Trihydroxyheptane	1,2,3-Heptanetriol	C7H16O3	InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3	148.20010	HXYCHJFUBNTKQR-UHFFFAOYSA-N	1-n-butylglycerol	1-butylglycerol	heptane-1,2,3-triol				cas	103404-57-5;	;reaxys	1737083;	;formula	C7H16O3
chebi:107124				3-(5-cycloheptylidene-4-oxo-2-sulfanylidene-3-thiazolidinyl)propanoic acid		299.412	OJSYQBBXPIPBGL-UHFFFAOYSA-N	C1CCCC(=C2C(=O)N(C(=S)S2)CCC(=O)O)CC1	InChI=1S/C13H17NO3S2/c15-10(16)7-8-14-12(17)11(19-13(14)18)9-5-3-1-2-4-6-9/h1-8H2,(H,15,16)	C13H17NO3S2				lincs	LSM-18478;	;formula	C13H17NO3S2
chebi:119944				3-[[5-bromo-1-[cyclopropyl(oxo)methyl]-2,3-dihydroindol-7-yl]sulfonyl]-N-[(5-methyl-2-furanyl)methyl]propanamide		InChI=1S/C21H23BrN2O5S/c1-13-2-5-17(29-13)12-23-19(25)7-9-30(27,28)18-11-16(22)10-15-6-8-24(20(15)18)21(26)14-3-4-14/h2,5,10-11,14H,3-4,6-9,12H2,1H3,(H,23,25)	ZJSBTGFSUSSADM-UHFFFAOYSA-N	495.388	CC1=CC=C(O1)CNC(=O)CCS(=O)(=O)C2=C3C(=CC(=C2)Br)CCN3C(=O)C4CC4	C21H23BrN2O5S				lincs	LSM-31387;	;formula	C21H23BrN2O5S
chebi:123658				N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		C29H42FN3O6S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C	InChI=1S/C29H42FN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21+,22+,28-/m0/s1	KDWFAOIYLGHTDK-WBJWTPEXSA-N	579.726		chebi:24995		lincs	LSM-35100;	;formula	C29H42FN3O6S
chebi:47984				N-acetyl-beta-D-glucosamine 1-phosphate		301.18774	InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8+/m1/s1	2-acetamido-2-deoxy-1-O-phosphono-beta-D-glucopyranose	C8H16NO9P	FZLJPEPAYPUMMR-PVFLNQBWSA-N	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OP(O)(O)=O	2-acetamido-2-deoxy-beta-D-glucopyranose 1-(dihydrogen phosphate)		chebi:7125		beilstein	1352735;	;formula	C8H16NO9P
chebi:51376				triplet methanediyl		HZVOZRGWRWCICA-UHFFFAOYSA-N	[H][C][H]	dihydridocarbon(2.) (triplet)	14.02658	CH2	InChI=1S/CH2/h1H2	triplet carbene		chebi:29357		formula	CH2
chebi:87543				fluazaindolizine		InChI=1S/C16H10Cl2F3N3O4S/c1-28-9-2-3-10(17)13(5-9)29(26,27)23-15(25)12-7-24-6-8(16(19,20)21)4-11(18)14(24)22-12/h2-7H,1H3,(H,23,25)	8-chloro-N-(2-chloro-5-methoxybenzene-1-sulfonyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide	C16H10Cl2F3N3O4S	PHCCDUCBMCYSNQ-UHFFFAOYSA-N	COc1ccc(Cl)c(c1)S(=O)(=O)NC(=O)c1cn2cc(cc(Cl)c2n1)C(F)(F)F	468.23500		chebi:90852	chebi:25235	chebi:29347		cas	1254304-22-7;	;pesticides	fluazaindolizine;	;reaxys	20841557;	;formula	C16H10Cl2F3N3O4S
chebi:96699				1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)N=N2)[C@@H](C)CO	488.581	OFOUXQSPHPQRAF-SPEDKVCISA-N	C24H36N6O5	InChI=1S/C24H36N6O5/c1-17-12-30(18(2)15-31)23(32)6-5-11-29-13-20(26-27-29)16-35-22(17)14-28(3)24(33)25-19-7-9-21(34-4)10-8-19/h7-10,13,17-18,22,31H,5-6,11-12,14-16H2,1-4H3,(H,25,33)/t17-,18-,22-/m0/s1		chebi:24995		lincs	LSM-8078;	;formula	C24H36N6O5
chebi:28661		chebi:24197	chebi:10573		gamma-linolenic acid		6-cis,9-cis,12-cis-octadecatrienoic acid	gamma-Linolenic acid	(6,9,12)-linolenic acid	278.42960	VZCCETWTMQHEPK-QNEBEIHSSA-N	C18H30O2	6,9,12-Octadecatrienoic acid	all-cis-6,9,12-octadecatrienoic acid	Octadeca-6,9,12-triensaeure	18:3 (n-6)	gamoleic acid	(Z,Z,Z)-6,9,12-octadecatrienoic acid	gamolenic acid	cis-Delta(6,9,12)-octadecatrienoic acid	gamma-Linolensaeure	Gamolenic acid	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-	(6Z,9Z,12Z)-Octadecatrienoic acid	C18:3, n-6,9,12 all-cis	GLA	CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O	C18:3 (n-6)	(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid		chebi:36009	chebi:25048		wikipedia	Gamma-Linolenic_acid;	;beilstein	1712253;	;kegg	D07213	C06426;	;hmdb	HMDB03073;	;formula	C18H30O2;	;lipid_maps_instance	LMFA01030141;	;cas	506-26-3;	;metacyc	CPD-8117;	;pmid	9732298	11385052	24435467;	;knapsack	C00001226;	;reaxys	1712253
chebi:107613				LSM-18969		CC1=CC=C(O1)C(=O)C2C(N(C(=O)C2=O)C3=NOC(=C3)C)C4=CC(=C(C(=C4)Br)O)OC	JKRCRUWDYASULG-UHFFFAOYSA-N	C21H17BrN2O7	InChI=1S/C21H17BrN2O7/c1-9-4-5-13(30-9)19(26)16-17(11-7-12(22)18(25)14(8-11)29-3)24(21(28)20(16)27)15-6-10(2)31-23-15/h4-8,16-17,25H,1-3H3	489.273				lincs	LSM-18969;	;formula	C21H17BrN2O7
chebi:111165				(3S,4R)-2-(5,6-dichloro-1-benzimidazolyl)-5-(hydroxymethyl)oxolane-3,4-diol		InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9?,10-,11-,12?/m0/s1	C1=C2C(=CC(=C1Cl)Cl)N(C=N2)C3[C@H]([C@H](C(O3)CO)O)O	C12H12Cl2N2O4	XHSQDZXAVJRBMX-YECOWLKZSA-N	319.141				lincs	LSM-22611;	;formula	C12H12Cl2N2O4
chebi:70938				N-hexacosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		InChI=1S/C48H97N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-32-35-38-41-48(52)49-46(44-56-57(53,54)55-43-42-50(4,5)6)47(51)40-37-34-31-28-26-27-30-33-36-39-45(2)3/h37,40,45-47,51H,7-36,38-39,41-44H2,1-6H3,(H-,49,52,53,54)/b40-37+/t46-,47+/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	C48H97N2O6P	829.26730	JWWVBMRNPGAKSM-LWQSKWNHSA-N		chebi:70775		formula	C48H97N2O6P
chebi:38984				hydridoboron(2.) (singlet)		InChI=1S/BH/h1H	11.81894	hydridoboron(2.) (singlet)	[B][H]	boranediyl (singlet)	UWBOAQKPEXKXSU-UHFFFAOYSA-N	BH		chebi:38985		gmelin	461289;	;formula	BH
chebi:110711				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide		C24H33N3O5S	475.603	InChI=1S/C24H33N3O5S/c1-16-8-6-7-9-23(16)33(29,30)26-19-10-11-21-20(12-19)24(28)27(4)14-22(31-5)17(2)13-25-18(3)15-32-21/h6-12,17-18,22,25-26H,13-15H2,1-5H3/t17-,18-,22+/m1/s1	ZDHXOKWVDFHFNO-HMFYCAOWSA-N	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-22156;	;formula	C24H33N3O5S
chebi:27988		chebi:22094	chebi:9806		UDP-2-deoxyglucose		UDP-2-deoxyglucose	uridine 5'-[3-(2-deoxy-D-arabino-hexopyranosyl) dihydrogen diphosphate]	550.30246	InChI=1S/C15H24N2O16P2/c18-4-7-11(21)6(19)3-10(30-7)32-35(27,28)33-34(25,26)29-5-8-12(22)13(23)14(31-8)17-2-1-9(20)16-15(17)24/h1-2,6-8,10-14,18-19,21-23H,3-5H2,(H,25,26)(H,27,28)(H,16,20,24)/t6-,7-,8-,10?,11+,12-,13-,14-/m1/s1	OC[C@H]1OC(C[C@@H](O)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	MEJLHDUXDMCALH-SELJRJPRSA-N	C15H24N2O16P2	UDP-2-deoxy-D-glucose		chebi:17297		kegg	C01009;	;formula	C15H24N2O16P2
chebi:60886				(2E)-2-hydroxypenta-2,4-dienoate		(2E)-2-hydroxypenta-2,4-dienoate	VHTQQDXPNUTMNB-ONEGZZNKSA-M	cis-2-hydroxypenta-2,4-dienoate	[H]\\C(C=C)=C(/O)C([O-])=O	InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3+	113.09140	C5H5O3		chebi:76176	chebi:37319		metacyc	CPD-6761;	;formula	C5H5O3
chebi:124094				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		InChI=1S/C23H30N4O6S/c1-15-12-27(16(2)14-28)23(30)19-11-18(25-22(29)17-7-9-24-10-8-17)5-6-20(19)33-21(15)13-26(3)34(4,31)32/h5-11,15-16,21,28H,12-14H2,1-4H3,(H,25,29)/t15-,16-,21-/m1/s1	490.574	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	WMAXTMTUHGJOAC-WHSLLNHNSA-N	C23H30N4O6S		chebi:25529		lincs	LSM-35536;	;formula	C23H30N4O6S
chebi:2944				Azafrin		CC(\\C=C\\C=C(C)\\C=C\\[C@@]1(O)C(C)(C)CCC[C@@]1(C)O)=C/C=C/C=C(C)/C=C/C(O)=O	NYWCITDWPAZNBU-DYISAODMSA-N	Azafrin	C27H38O4	InChI=1S/C27H38O4/c1-21(11-7-8-12-22(2)15-16-24(28)29)13-9-14-23(3)17-20-27(31)25(4,5)18-10-19-26(27,6)30/h7-9,11-17,20,30-31H,10,18-19H2,1-6H3,(H,28,29)/b8-7+,13-9+,16-15+,20-17+,21-11+,22-12+,23-14+/t26-,27-/m1/s1	426.589				cas	507-61-9;	;kegg	C08581;	;knapsack	C00003761;	;formula	C27H38O4
chebi:87492				diazoethane		diazoethane	WLXALCKAKGDNAT-UHFFFAOYSA-N	56.06660	InChI=1S/C2H4N2/c1-2-4-3/h2H,1H3	CC=[N+]=[N-]	C2H4N2				cas	1117-96-0;	;pmid	11277857;	;formula	C2H4N2;	;reaxys	102473
chebi:124410				N-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide		InChI=1S/C28H39N3O6S/c1-19-15-31(20(2)18-32)28(33)14-22-13-23(29-38(34,35)25-10-8-24(36-4)9-11-25)7-12-26(22)37-27(19)17-30(3)16-21-5-6-21/h7-13,19-21,27,29,32H,5-6,14-18H2,1-4H3/t19-,20-,27+/m0/s1	C28H39N3O6S	545.693	UJDQBCQJOGKHTG-OWOAZTCBSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO		chebi:35358		lincs	LSM-35852;	;formula	C28H39N3O6S
chebi:93199				2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxo-1-phthalazinyl]acetic acid		LKBFFDOJUKLQNY-UHFFFAOYSA-N	InChI=1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23)	C1=CC=C2C(=C1)C(=NN(C2=O)CC3=C(C=C(C=C3)Br)F)CC(=O)O	C17H12BrFN2O3	391.191				lincs	LSM-3528;	;formula	C17H12BrFN2O3
chebi:8427				probucol		Biphenabid	probucolum	Bisphenabid	probucol	Lurselle	C31H48O2S2	FYPMFJGVHOHGLL-UHFFFAOYSA-N	4,4'-(propane-2,2-diyldisulfanediyl)bis(2,6-di-tert-butylphenol)	CC(C)(Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C	DH-581	Superlipid	Acetone bis(3,5-di-tert-butyl-4-hydroxyphenyl) mercaptole	4,4'- (Isopropylidenedithio)bis(2,6-di-tert-butylphenol)	InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3	Bisbid	516.84200	Serterol	Lesterol	Lorelco		chebi:59800		wikipedia	Probucol;	;lincs	LSM-3617;	;kegg	D00476	C07373;	;hmdb	HMDB15537;	;formula	C31H48O2S2;	;drugbank	DB01599;	;cas	23288-49-5;	;patent	CN101455842	FR1561853	CN101423484	US3576883	CN102973535	US3862332;	;pmid	22305809	23363981	23167559	23378294	23741215	23443157	23107872	23334712;	;reaxys	2026253
chebi:61919				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)		alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol	D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol	C84H144N2O57P2(C5H8)n	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate		chebi:15926		pmid	19451548	15987956	19929855	15044395;	;formula	C84H144N2O57P2(C5H8)n
chebi:30235				uranium hexafluoride		[UF6]	hexafluoridouranium	352.01932	uranium hexafluoride	F6U	InChI=1S/6FH.U/h6*1H;/q;;;;;;+6/p-6	F[U](F)(F)(F)(F)F	Hexafluorouranium	uranium(6+) fluoride	SANRKQGLYCLAFE-UHFFFAOYSA-H	uranium(VI) fluoride				cas	7783-81-5;	;gmelin	2923;	;formula	F6U
chebi:82121				Endothion		COc1coc(CSP(=O)(OC)OC)cc1=O	280.23500	YCAGGFXSFQFVQL-UHFFFAOYSA-N	InChI=1S/C9H13O6PS/c1-12-9-5-15-7(4-8(9)10)6-17-16(11,13-2)14-3/h4-5H,6H2,1-3H3	C9H13O6PS		chebi:131906		cas	2778-04-3;	;kegg	C18982;	;formula	C9H13O6PS
chebi:89820				DG(22:2(13Z,16Z)/18:2(9Z,12Z)/0:0)		Diacylglycerol	DAG(22:2/18:2)	Diglyceride	673.062	HCTGXWJRDDNPHS-AFRYFLNXSA-N	DG(22:2w6/18:2w6)	Diacylglycerol(22:2w6/18:2w6)	InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,23,41,44H,3-10,15-16,20-22,24-40H2,1-2H3/b13-11-,14-12-,19-17-,23-18-/t41-/m0/s1	Diacylglycerol(22:2/18:2)	Diacylglycerol(40:4)	C([C@@](COC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	DG(22:2/18:2)	C43H76O5	1-Docosadienoyl-2-linoleoyl-sn-glycerol	DG(40:4)	DAG(40:4)	Diacylglycerol(22:2n6/18:2n6)	(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate	DAG(22:2w6/18:2w6)	DG(22:2n6/18:2n6)	DAG(22:2n6/18:2n6)		chebi:18035		hmdb	HMDB07654;	;pmid	20671299;	;formula	C43H76O5
chebi:111122				1-(3,5-dimethyl-4-isoxazolyl)-3-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		OIOMLIQJBPNRTR-FRBSRZPYSA-N	C28H43N5O6	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CNC	545.672	InChI=1S/C28H43N5O6/c1-17-15-33(18(2)16-34)27(35)23-13-22(30-28(36)31-26-20(4)32-39-21(26)5)10-11-24(23)38-19(3)9-7-8-12-37-25(17)14-29-6/h10-11,13,17-19,25,29,34H,7-9,12,14-16H2,1-6H3,(H2,30,31,36)/t17-,18-,19+,25+/m1/s1		chebi:24995		lincs	LSM-22565;	;formula	C28H43N5O6
chebi:81427				Fortimicin KH		348.43840	WFMQYKIRAVMXSU-QXCYNEMBSA-N	CN[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2N)[C@H](C)N)[C@@H](N)[C@H](O)[C@H]1OC	C15H32N4O5	InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/t6-,7+,8-,9-,10+,11-,12+,13+,14-,15+/m0/s1				kegg	C17976;	;formula	C15H32N4O5
chebi:96903				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcyclohexanecarboxamide		C23H39N5O4	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3CCCCC3)N=N2)[C@@H](C)CO	449.588	AHKBAATWJXKTGZ-BBTUJRGHSA-N	InChI=1S/C23H39N5O4/c1-17-12-28(18(2)15-29)22(30)10-7-11-27-13-20(24-25-27)16-32-21(17)14-26(3)23(31)19-8-5-4-6-9-19/h13,17-19,21,29H,4-12,14-16H2,1-3H3/t17-,18-,21+/m0/s1		chebi:24995		lincs	LSM-8282;	;formula	C23H39N5O4
chebi:16618		chebi:11284	chebi:14807	chebi:26039	chebi:8136		1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate		1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4',5'-bisphosphate)	C11H20O22P4R2	PtsIns-3,4,5-P3	PIP3	1-O-(3-sn-phosphatidyl)-1D-myo-inositol 3,4,5-tris(dihydrogen phosphate)	PtsIns(3,4,5)P3	628.15830	1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate	Phosphatidylinositol-3,4,5-trisphosphate	1-Phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate	[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC([*])=O		chebi:60169		kegg	C05981;	;metacyc	PHOSPHATIDYLINOSITOL-345-TRIPHOSPHATE;	;formula	C11H20O22P4R2
chebi:100956				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(1-oxo-2-phenylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		C28H34N2O5	JKLIXGQQXOXZKK-ROXDYWFKSA-N	InChI=1S/C28H34N2O5/c31-23-16-30(28(33)12-19-6-2-1-3-7-19)25-11-10-24(35-26(25)18-34-17-23)15-27(32)29-22-13-20-8-4-5-9-21(20)14-22/h1-9,22-26,31H,10-18H2,(H,29,32)/t23-,24+,25-,26+/m0/s1	478.581	C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)CC3=CC=CC=C3)O)O[C@H]1CC(=O)NC4CC5=CC=CC=C5C4		chebi:22160		lincs	LSM-12329;	;formula	C28H34N2O5
chebi:31993				Phenylacetylglycine dimethylamide		Ralgin	C12H16N2O2	InChI=1S/C12H16N2O2/c1-10(15)14(9-12(16)13(2)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3	CN(C)C(=O)CN(C(C)=O)c1ccccc1	KEVKBVWYVMVEBG-UHFFFAOYSA-N	220.268	Phenylacetylglycine dimethylamide		chebi:22475		cas	3738-06-5;	;kegg	C12958	D01508;	;formula	C12H16N2O2
chebi:29503		chebi:74906		4',7-dihydroxyflavone		Oc1ccc(cc1)-c1cc(=O)c2ccc(O)cc2o1	7-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one	LCAWNFIFMLXZPQ-UHFFFAOYSA-N	254.23750	InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H	C15H10O4	7,4'-Dihydroxyflavone				wikipedia	4'\,7-Dihydroxyflavone;	;lincs	LSM-4649;	;kegg	C12123;	;formula	C15H10O4;	;lipid_maps_instance	LMPK12110035;	;cas	2196-14-7;	;reaxys	224356;	;knapsack	C00003800
chebi:124170				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		C28H35N3O6	InChI=1S/C28H35N3O6/c1-17-12-31(18(2)15-32)28(34)22-11-21(29-27(33)20-5-6-20)7-9-23(22)37-26(17)14-30(3)13-19-4-8-24-25(10-19)36-16-35-24/h4,7-11,17-18,20,26,32H,5-6,12-16H2,1-3H3,(H,29,33)/t17-,18+,26-/m1/s1	BTLFULALILTTIG-FIAZIHOUSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	509.595				lincs	LSM-35612;	;formula	C28H35N3O6
chebi:83461				dimethenamide ESA		InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)	COCC(C)N(C(=O)CS(O)(=O)=O)c1c(C)csc1C	C12H19NO5S2	2-[(2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid	321.41300	YMYKMSAZEZQEER-UHFFFAOYSA-N		chebi:25698	chebi:33551		reaxys	8150251;	;formula	C12H19NO5S2
chebi:68637				dexamethasone phosphate		[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COP(O)(O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	C22H30FO8P	Neodecadron	472.44100	InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1	VQODGRNSFPNSQE-CXSFZGCWSA-N	Dexamethasone-21-dihydrogen-phosphate	(11beta,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate	Hexadrol phosphate	Dexamethasone 21-orthophosphate	Betnelan phosphate		chebi:47909		cas	312-93-6;	;pmid	19910302	20003498	20642832	22115712	21629568;	;formula	C22H30FO8P;	;reaxys	2230371
chebi:91850				N-[7-[5-[7-(2,4-dioxo-1H-pyridin-3-ylidene)-7-hydroxy-6-methylhepta-1,3,5-trienyl]-3,4-dihydroxy-2-oxolanyl]-6-methoxy-5-methylocta-2,4-dienyl]-2-(2,3,4-trihydroxy-5,5-dimethyl-6-penta-1,3-dienyl-2-oxanyl)butanamide		CCC(C(=O)NCC=CC=C(C)C(C(C)C1C(C(C(O1)C=CC=CC=C(C)C(=C2C(=O)C=CNC2=O)O)O)O)OC)C3(C(C(C(C(O3)C=CC=CC)(C)C)O)O)O	796.944	InChI=1S/C43H60N2O12/c1-9-11-13-21-31-42(6,7)38(50)39(51)43(54,57-31)28(10-2)40(52)44-23-17-16-19-26(4)36(55-8)27(5)37-35(49)34(48)30(56-37)20-15-12-14-18-25(3)33(47)32-29(46)22-24-45-41(32)53/h9,11-22,24,27-28,30-31,34-39,47-51,54H,10,23H2,1-8H3,(H,44,52)(H,45,53)	C43H60N2O12	LWXUPCAADQWXRE-UHFFFAOYSA-N				lincs	LSM-1772;	;formula	C43H60N2O12
chebi:38689				fonofos		O-ethyl S-phenyl ethylphosphonodithioate	KVGLBTYUCJYMND-UHFFFAOYSA-N	(+-)-O-Ethyl S-phenyl ethylphosphonodithioate	InChI=1S/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3	246.33126	Ethylphosphonodithioic acid O-ethyl S-phenyl ester	C10H15OPS2	CCOP(=S)(CC)Sc1ccccc1	Dyphonate				cas	944-22-9;	;beilstein	1958949;	;kegg	C18987;	;formula	C10H15OPS2
chebi:68303				4a-dehydroxycrinamabine Trifluoroacetic acid		InChI=1S/C16H19NO4.C2HF3O2/c18-11-1-2-14-16(15(11)19)3-4-17(14)7-9-5-12-13(6-10(9)16)21-8-20-12;3-2(4,5)1(6)7/h5-6,11,14-15,18-19H,1-4,7-8H2;(H,6,7)/t11-,14+,15-,16-;/m0./s1	403.34970	OC(=O)C(F)(F)F.[H][C@@]12CC[C@H](O)[C@H](O)[C@]11CCN2Cc2cc3OCOc3cc12	(1beta,2beta)-Crinan-1,2-diol Trifluoroacetic acid	KMXPVDCNAVLQCI-SNCSXGFESA-N	C18H20F3NO6				pmid	21314165;	;formula	C18H20F3NO6
chebi:119938				2-[(3-methoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methylhydrazo]-2-oxo-N-(3-pyridinylmethyl)acetamide		C16H16N4O4	328.323	COC1=CC(=CNNC(=O)C(=O)NCC2=CN=CC=C2)C=CC1=O	PDMZEHZMZISSGD-UHFFFAOYSA-N	InChI=1S/C16H16N4O4/c1-24-14-7-11(4-5-13(14)21)10-19-20-16(23)15(22)18-9-12-3-2-6-17-8-12/h2-8,10,19H,9H2,1H3,(H,18,22)(H,20,23)		chebi:22475		lincs	LSM-31381;	;formula	C16H16N4O4
chebi:41766				1-(3-(2,4-dimethylthiazol-5-yl)-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl)-3-(4-methylpiperazin-1-yl)urea		C21H23N7O2S	KRKQVGZXTNLQSV-UHFFFAOYSA-N	1-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-oxo-2,4-dihydroindeno[1,2-c]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea	1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA	InChI=1S/C21H23N7O2S/c1-11-20(31-12(2)22-11)18-16-17(24-25-18)13-5-4-6-14(15(13)19(16)29)23-21(30)26-28-9-7-27(3)8-10-28/h4-6H,7-10H2,1-3H3,(H,24,25)(H2,23,26,30)	[H]N(N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H])C(=O)N([H])c1c([H])c([H])c([H])c2-c3nn([H])c(-c4sc(nc4C([H])([H])[H])C([H])([H])[H])c3C(=O)c12	437.51930				pdbechem	D42;	;formula	C21H23N7O2S
chebi:27951		chebi:19731	chebi:1240		(R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid		2-Oxo-3-hydroxy-4-phosphobutanoate	(3R)-3-hydroxy-2-oxo-4-(phosphonooxy)butanoic acid	214.06734	O[C@H](COP(O)(O)=O)C(=O)C(O)=O	(3R)-3-Hydroxy-2-oxo-4-phosphonooxybutanoate	C4H7O8P	MZJFVXDTNBHTKZ-UWTATZPHSA-N	InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/t2-/m1/s1	alpha-Keto-3-hydroxy-4-phosphobutyrate		chebi:36952	chebi:35910	chebi:35969		kegg	C06054;	;formula	C4H7O8P
chebi:95884				(2R)-2-[(4R,5S)-8-(3-methoxyprop-1-ynyl)-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C25H33N3O5S/c1-19-15-28(20(2)18-29)34(30,31)25-11-10-21(8-7-13-32-4)14-23(25)33-24(19)17-27(3)16-22-9-5-6-12-26-22/h5-6,9-12,14,19-20,24,29H,13,15-18H2,1-4H3/t19-,20-,24-/m1/s1	487.614	XQGYHBQFJUCHTM-YOSAUDMPSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@@H]1CN(C)CC3=CC=CC=N3)[C@H](C)CO	C25H33N3O5S				lincs	LSM-7263;	;formula	C25H33N3O5S
chebi:91612				4-[[anilino(oxo)methyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid		InChI=1S/C17H15Cl2N3O3/c18-9-6-11(19)15-12(7-9)21-14(16(23)24)8-13(15)22-17(25)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,23,24)(H2,20,22,25)	380.226	C1C(C2=C(C=C(C=C2NC1C(=O)O)Cl)Cl)NC(=O)NC3=CC=CC=C3	C17H15Cl2N3O3	UCKHICKHGAOGAP-UHFFFAOYSA-N				lincs	LSM-1428;	;formula	C17H15Cl2N3O3
chebi:58195				S-(5-deoxy-D-ribos-5-yl)-L-homocysteine zwitterion		C9H17NO6S	IQFWYNFDWRYSRA-BLELIYKESA-N	InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1	S-(5-deoxy-D-ribos-5-yl)-L-homocysteine	5-S-[(3S)-3-azaniumyl-3-carboxylatopropyl]-5-thio-D-ribofuranose	267.29900	[NH3+][C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C([O-])=O				formula	C9H17NO6S
chebi:77149		chebi:7643		notoginsenoside R1		933.12730	ginsenoside R1	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,44+,45+,46+,47-/m0/s1	LLPWNQMSUYAGQI-OOSPGMBYSA-N	C47H80O18	(3beta,6alpha,12beta)-20-(beta-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside		chebi:36836	chebi:22798		kegg	C08961;	;hmdb	HMDB35363;	;formula	C47H80O18;	;cas	80418-24-2;	;metacyc	CPD-15443;	;reaxys	5723252;	;knapsack	C00003535;	;pmid	24437944	23900706	23170834	24380300	24232000	22031031
chebi:72181				phosphatidylserine O-32:5(1-)		C38H65NO9P	phosphatidylserine(O-32:5)	PS O-32:5	710.8978	PS(O-32:5)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C38H65NO9P
chebi:114534				4-(2-furanylmethyl)-3-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione		C15H15N3O2S	COC1=CC=CC(=C1)CC2=NNC(=S)N2CC3=CC=CO3	NVOGKKGHHLWPPY-UHFFFAOYSA-N	InChI=1S/C15H15N3O2S/c1-19-12-5-2-4-11(8-12)9-14-16-17-15(21)18(14)10-13-6-3-7-20-13/h2-8H,9-10H2,1H3,(H,17,21)	301.365		chebi:51683		lincs	LSM-25995;	;formula	C15H15N3O2S
chebi:113783				3-cyclohexyl-1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[[(4-methoxyanilino)-oxomethyl]amino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		581.704	InChI=1S/C31H43N5O6/c1-20-17-36(21(2)19-37)29(38)26-16-24(33-30(39)32-23-10-13-25(41-4)14-11-23)12-15-27(26)42-28(20)18-35(3)31(40)34-22-8-6-5-7-9-22/h10-16,20-22,28,37H,5-9,17-19H2,1-4H3,(H,34,40)(H2,32,33,39)/t20-,21-,28-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	C31H43N5O6	RJROVUFZJIAJHT-CZBREUMFSA-N				lincs	LSM-25215;	;formula	C31H43N5O6
chebi:110426				2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		C24H30N2O5	InChI=1S/C24H30N2O5/c1-26(2)16-6-9-21-19(10-16)20-11-18(30-22(14-27)24(20)31-21)12-23(28)25-13-15-4-7-17(29-3)8-5-15/h4-10,18,20,22,24,27H,11-14H2,1-3H3,(H,25,28)/t18-,20-,22+,24+/m0/s1	FHQWFYFYGUWLTN-YCYVKTGYSA-N	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC	426.506				lincs	LSM-21873;	;formula	C24H30N2O5
chebi:87678				(25R)-3beta-hydroxycholest-5-en-7-one-26-oate		C27H41O4	InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-22,24,28H,5-14H2,1-4H3,(H,30,31)/p-1/t16-,17-,19+,20-,21+,22+,24+,26+,27-/m1/s1	429.613	QOEPZHFZXUROGV-BXDHRDAUSA-M	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C=C2C[C@H](C1)O)=O)[H])(CC[C@@]4([C@H](C)CCC[C@@H](C)C([O-])=O)[H])[H])C)[H])C	(3beta,25R)-3-hydroxy-7-oxocholest-5-en-26-oate	(25R)-3beta-hydroxycholest-5-en-7-one-26-oate		chebi:50160		pmid	21411718;	;formula	C27H41O4
chebi:20067				3-hydroxybutyric acid		beta-Hydroxybuttersaeure	beta-hydroxybutyric acid	BHBA	beta-Hydroxy-n-butyric acid	3-Hydroxybuttersaeure	WHBMMWSBFZVSSR-UHFFFAOYSA-N	beta-hydroxy-n-butyric acid	104.10452	DL-beta-Hydroxybutyric acid	(1)-3-Hydroxybutyric acid	beta-hydroxybutanoic acid	C4H8O3	3-hydroxybutanoic acid	CC(O)CC(O)=O	3 HBA	3-OH-butyric acid	InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)		chebi:24684	chebi:78954	chebi:35969		wikipedia	3-hydroxybutyrate;	;beilstein	773861;	;hmdb	HMDB00357;	;formula	C4H8O3;	;lipid_maps_instance	LMFA01050005;	;cas	300-85-6;	;reaxys	773861;	;pmid	6061736	17579249	10855969	17190852
chebi:74757				Pro-Gln		SHAQGFGGJSLLHE-BQBZGAKWSA-N	InChI=1S/C10H17N3O4/c11-8(14)4-3-7(10(16)17)13-9(15)6-2-1-5-12-6/h6-7,12H,1-5H2,(H2,11,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1	PQ	243.25970	prolylglutamine	L-prolyl-L-glutamine	L-Pro-L-Gln	NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O	C10H17N3O4	Prolyl-Glutamine		chebi:46761		cas	18668-08-1;	;hmdb	HMDB29015;	;formula	C10H17N3O4
chebi:97594				N-[(2R,4aR,12aR)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide		CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@@H](O4)CC(=O)NC5CCCC5)N(C3=O)C	InChI=1S/C26H32N4O6/c1-15-11-20(29-36-15)25(32)28-17-7-10-22-19(12-17)26(33)30(2)21-9-8-18(35-23(21)14-34-22)13-24(31)27-16-5-3-4-6-16/h7,10-12,16,18,21,23H,3-6,8-9,13-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,21-,23+/m1/s1	C26H32N4O6	OWLQYYZEQLHDAT-AAIMPIBUSA-N	496.556				lincs	LSM-8973;	;formula	C26H32N4O6
chebi:112327				4-amino-3-(4-ethoxyphenyl)-N-(2-oxolanylmethyl)-2-sulfanylidene-5-thiazolecarboxamide		379.500	C17H21N3O3S2	InChI=1S/C17H21N3O3S2/c1-2-22-12-7-5-11(6-8-12)20-15(18)14(25-17(20)24)16(21)19-10-13-4-3-9-23-13/h5-8,13H,2-4,9-10,18H2,1H3,(H,19,21)	CCOC1=CC=C(C=C1)N2C(=C(SC2=S)C(=O)NCC3CCCO3)N	SJAIZBBQKZMZCM-UHFFFAOYSA-N				lincs	LSM-23739;	;formula	C17H21N3O3S2
chebi:96046				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,1-dimethyl-6-indolecarboxamide		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)[C@H](C)CO	KMYKLRXROVKHNJ-XLNZFTOWSA-N	InChI=1S/C26H36N6O4/c1-18-14-31(19(2)16-33)25(34)6-5-10-32-22(13-27-28-32)17-36-24(18)15-30(4)26(35)21-8-7-20-9-11-29(3)23(20)12-21/h7-9,11-13,18-19,24,33H,5-6,10,14-17H2,1-4H3/t18-,19+,24+/m0/s1	C26H36N6O4	496.603		chebi:24995		lincs	LSM-7425;	;formula	C26H36N6O4
chebi:87536				3-methylbutyl octanoate		isoamyl octanoate	isopentyl octanoate	XKWSWANXMRXDES-UHFFFAOYSA-N	3-methylbutyl octanoate	C13H26O2	octanoic acid isopentyl ester	isoamyl caprylate	214.34430	CCCCCCCC(=O)OCCC(C)C	InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3		chebi:35748		cas	2035-99-6;	;hmdb	HMDB38729;	;pmid	25307564;	;formula	C13H26O2;	;reaxys	1767760
chebi:111358				6-(chloromethyl)-N2-(2,5-dimethoxyphenyl)-1,3,5-triazine-2,4-diamine		LRMITMUUQVAMMW-UHFFFAOYSA-N	C12H14ClN5O2	295.725	InChI=1S/C12H14ClN5O2/c1-19-7-3-4-9(20-2)8(5-7)15-12-17-10(6-13)16-11(14)18-12/h3-5H,6H2,1-2H3,(H3,14,15,16,17,18)	COC1=CC(=C(C=C1)OC)NC2=NC(=NC(=N2)N)CCl		chebi:51681		lincs	LSM-22814;	;formula	C12H14ClN5O2
chebi:127349				(6S,7R,8S)-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-4-(phenylmethyl)sulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		486.584	InChI=1S/C28H26N2O4S/c31-19-26-28(24-15-13-22(14-16-24)12-11-21-7-3-1-4-8-21)25-17-29(18-27(32)30(25)26)35(33,34)20-23-9-5-2-6-10-23/h1-10,13-16,25-26,28,31H,17-20H2/t25-,26-,28-/m1/s1	C28H26N2O4S	FRCJHAJPTLPMOO-STROYTFGSA-N	C1[C@@H]2[C@H]([C@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5				lincs	LSM-38907;	;formula	C28H26N2O4S
chebi:97306				LSM-8685		WNHZFTQVONQUSH-MFHCWRBVSA-N	C[C@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C	InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-7-5-6-16(12-24)21(18)30-11-10-17-8-9-19(29-4)20(31-17)14-26(3)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17+,19-,20+/m0/s1	C23H31N3O5	429.510		chebi:24995		lincs	LSM-8685;	;formula	C23H31N3O5
chebi:122641				4-methoxy-N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		NCKJLHVNZDVZFX-GGUMNFRJSA-N	C26H35N3O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-12-9-20(13-22(23)26(31)29(4)15-24(17)33-6)27-25(30)19-7-10-21(32-5)11-8-19/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18-,24+/m1/s1	469.574		chebi:24995		lincs	LSM-34084;	;formula	C26H35N3O5
chebi:74470				lysophosphatidylcholine 24:0		LPC(24:0)	C32H66NO7P	LPC 24:0	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	Lyso-PC(24:0)	lysophosphatidylcholine(24:0)	607.4576595		chebi:60479		formula	C32H66NO7P
chebi:99521				LSM-10900		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C#N)C5=CC=CC=C5N2C)[C@@H](C)CO	600.730	C33H36N4O5S	InChI=1S/C33H36N4O5S/c1-22-18-37(23(2)20-38)33(39)32-31(28-14-7-8-15-29(28)36(32)4)27-13-6-5-11-25(27)21-42-30(22)19-35(3)43(40,41)26-12-9-10-24(16-26)17-34/h5-16,22-23,30,38H,18-21H2,1-4H3/t22-,23+,30+/m1/s1	DEQYHGFYIZKXEQ-HFZPWKHCSA-N		chebi:46867		lincs	LSM-10900;	;formula	C33H36N4O5S
chebi:28286		chebi:535	chebi:18929		cyclohexane-1,4-dione		tetrahydroquinone	C6H8O2	O=C1CCC(=O)CC1	112.12652	cyclohexane-1,4-dione	1,4-dioxocyclohexane	1,4-Cyclohexanedione	DCZFGQYXRKMVFG-UHFFFAOYSA-N	InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2		chebi:23478		wikipedia	1\,4-Cyclohexanedione;	;beilstein	774152;	;kegg	C08063;	;gmelin	101292;	;formula	C6H8O2;	;um-bbd_compid	c0554;	;cas	637-88-7;	;pmid	16504460;	;reaxys	774152
chebi:40300				N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide		C16H13FN2OS	InChI=1S/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)	C(=O)(C1=C(C=CC=C1)F)NC=2SC3=C(C2C#N)CCCC3	300.352	N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide	YVYPYORTKAIUGJ-UHFFFAOYSA-N		chebi:18379	chebi:22702		drugbank	DB07217;	;pdbechem	738;	;pmid	17194588;	;formula	C16H13FN2OS;	;reaxys	9960763
chebi:129842				[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone		InChI=1S/C25H30N2O3/c1-30-23-9-5-4-8-18(23)17-10-11-21-20(14-17)24-19(22(15-28)26-21)12-13-27(24)25(29)16-6-2-3-7-16/h4-5,8-11,14,16,19,22,24,26,28H,2-3,6-7,12-13,15H2,1H3/t19-,22+,24-/m1/s1	406.518	COC1=CC=CC=C1C2=CC3=C(C=C2)N[C@H]([C@@H]4[C@H]3N(CC4)C(=O)C5CCCC5)CO	CPFYXLYEJJVGPX-WNOPAQSVSA-N	C25H30N2O3				lincs	LSM-41393;	;formula	C25H30N2O3
chebi:18259		chebi:12452	chebi:21513	chebi:21508	chebi:5388	chebi:12557	chebi:24252		N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide		Slt-iiv receptor	Gb4 Globoside	N-acetyl-D-galactosaminyl-(1->3)-D-galactosyl-(1->4)-D-galactosyl-(1->4)-D-glucosylceramides	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	1016.10840	GalNAc-1->3-Gal-1->4-Gal-1->4-Glc-Cer	GalNAcbeta1-3-Galalpha1-4Galbeta1-4Glcbeta1-1Cer	N-Acetyl-D-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide	Globoside GL-4	VT2vp1 Receptor	(Gal)2 (GalNAc)1 (Glc)1 (Cer)1	C45H79N2O23R	beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	Gb4 Globotetraosyl ceramide	Globoside I	an N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	Gbose4Cer	Globotetraosyl ceramide	N-Acetyl-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	Gb4Cer		chebi:23075	chebi:88167		cas	11034-93-8;	;kegg	C03272	G00094;	;pmid	8161226	21376640	7690848	21252262	4026313	2456994	15661151	1601891	7287743	15495792	1528196	3220436;	;formula	C45H79N2O23R
chebi:75569				3-linoleoyl-2-oleoyl-sn-glycerol		2-oleoyl-3-linoleoyl-sn-glycerol	C39H70O5	(2R)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate	DG (0:0/18:1(n-9)/18:2(n-6))	618.97010	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	2-(9Z)-octadecenoyl-3-(9Z,12Z)-octadecadienoyl-sn-glycerol	L-(+)-alpha-linoleoyl-beta-oleoyl-glycerin	InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37,40H,3-10,12,14-16,21-36H2,1-2H3/b13-11-,19-17-,20-18-/t37-/m1/s1	FQNNBQJKEBDPQS-VCAYUJMESA-N	sn-2-oleoyl-3-linoleoyl diglyceride		chebi:75614	chebi:75524		reaxys	6590569;	;formula	C39H70O5
chebi:125671				3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-propanamine		C1CC2=CC=CC=C2N(C3=CC=CC=C31)CCCN	252.355	C17H20N2	XJWJQDZWUYUIEM-UHFFFAOYSA-N	InChI=1S/C17H20N2/c18-12-5-13-19-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)19/h1-4,6-9H,5,10-13,18H2				lincs	LSM-37238;	;formula	C17H20N2
chebi:111205				1-(4-fluorophenyl)-7-(4-methylphenyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidine-2,4-dione		CC1=CC=C(C=C1)C2=NC(C3=C(N2)N(C(=O)NC3=O)C4=CC=C(C=C4)F)(C(F)(F)F)C(F)(F)F	486.343	UVWNKIZDVOMCKS-UHFFFAOYSA-N	C21H13F7N4O2	InChI=1S/C21H13F7N4O2/c1-10-2-4-11(5-3-10)15-29-16-14(19(31-15,20(23,24)25)21(26,27)28)17(33)30-18(34)32(16)13-8-6-12(22)7-9-13/h2-9H,1H3,(H,29,31)(H,30,33,34)				lincs	LSM-22661;	;formula	C21H13F7N4O2
chebi:66521				stachsterol		[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@@](C)(O)CCCC(C)(C)O	C27H44O3	20,25-dihydroxycholest-4-en-3-one	(20S)-20,25-dihydroxy-4-cholecten-3-one	InChI=1S/C27H44O3/c1-24(2,29)13-6-14-27(5,30)23-10-9-21-20-8-7-18-17-19(28)11-15-25(18,3)22(20)12-16-26(21,23)4/h17,20-23,29-30H,6-16H2,1-5H3/t20-,21-,22-,23-,25-,26-,27-/m0/s1	416.63650	GEYCTESILRJHOA-RBNQBTAKSA-N		chebi:47788		reaxys	11024383;	;formula	C27H44O3;	;pmid	17851408
chebi:121130				2-methyl-N-[[[oxo-(3,4,5-trimethoxyphenyl)methyl]hydrazo]-sulfanylidenemethyl]benzamide		YPQWJFBDNDFKGF-UHFFFAOYSA-N	C19H21N3O5S	403.454	InChI=1S/C19H21N3O5S/c1-11-7-5-6-8-13(11)18(24)20-19(28)22-21-17(23)12-9-14(25-2)16(27-4)15(10-12)26-3/h5-10H,1-4H3,(H,21,23)(H2,20,22,24,28)	CC1=CC=CC=C1C(=O)NC(=S)NNC(=O)C2=CC(=C(C(=C2)OC)OC)OC		chebi:22723		lincs	LSM-32573;	;formula	C19H21N3O5S
chebi:46101				5-[(4-morpholin-4-ylphenyl)thio]quinazoline-2,4-diamine		5-(4-MORPHOLIN-4-YL-PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE	353.44256	C18H19N5OS	5-[(4-morpholin-4-ylphenyl)sulfanyl]quinazoline-2,4-diamine				pdbechem	TQ6;	;formula	C18H19N5OS
chebi:31889				nadifloxacin		360.37952	9-fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid	JYJTVFIEFKZWCJ-UHFFFAOYSA-N	InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)	NDFX	Acuatim	OPC-7251	CC1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O	C19H21FN2O4	Nadifloxacin				cas	124858-35-1;	;beilstein	4212500;	;lincs	LSM-5007;	;kegg	D01147;	;formula	C19H21FN2O4
chebi:4581				7,8-dihydropteroic acid		InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)	Dihydropteroinsaeure	Nc1nc2NCC(CNc3ccc(cc3)C(O)=O)=Nc2c(=O)[nH]1	4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoic acid	WBFYVDCHGVNRBH-UHFFFAOYSA-N	4-(((2-amino-1,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl)amino)benzoic acid	314.29960	Dihydropteroate	7,8-Dihydropteroate	C14H14N6O3		chebi:38795		cas	2134-76-1;	;kegg	C00921;	;formula	C14H14N6O3;	;beilstein	1226443;	;reaxys	1226443;	;knapsack	C00007228
chebi:98739				2-[(1R,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide		CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	InChI=1S/C31H35N3O5/c1-34(2)18-30(37)33-23-12-13-27-25(14-23)26-15-24(38-28(19-35)31(26)39-27)16-29(36)32-17-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-14,24,26,28,31,35H,15-19H2,1-2H3,(H,32,36)(H,33,37)/t24-,26+,28-,31-/m1/s1	BRDKARYWUSDFKE-FZYTTXFFSA-N	529.628	C31H35N3O5				lincs	LSM-10118;	;formula	C31H35N3O5
chebi:31887				N-acetyl-L-2-aminoadipic acid 6-phosphate		C8H14NO8P	283.17240	N2-Acetyl-L-aminoadipyl-delta-phosphate	N(2)-acetyl-L-aminoadipyl-delta-phosphate	ZSQUJRWIOUMROC-LURJTMIESA-N	CC(=O)N[C@@H](CCCC(=O)OP(O)(O)=O)C(O)=O	N-acetyl-6-oxo-6-(phosphonooxy)-L-norleucine	InChI=1S/C8H14NO8P/c1-5(10)9-6(8(12)13)3-2-4-7(11)17-18(14,15)16/h6H,2-4H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/t6-/m0/s1	N(2)-acetyl-alpha-aminoadipyl-delta-phosphate				kegg	C12987;	;formula	C8H14NO8P
chebi:93916				5-[2-(1-cyclohexenyl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-N-(2-hydroxy-2-phenylethyl)-1',2-dioxo-3',4'-diphenyl-8'-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]carboxamide		C51H47N3O7	813.937	C1CCC(=CC1)C#CC2=CC3=C(C=C2)NC(=O)C34C(C5C(=O)OC(C(N5C4C6=CC=CC=C6OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NCC(C9=CC=CC=C9)O	GCRFRIPIRUDQRJ-UHFFFAOYSA-N	InChI=1S/C51H47N3O7/c55-29-30-60-42-24-14-13-23-38(42)47-51(39-31-34(27-28-40(39)53-50(51)59)26-25-33-15-5-1-6-16-33)43(48(57)52-32-41(56)35-17-7-2-8-18-35)45-49(58)61-46(37-21-11-4-12-22-37)44(54(45)47)36-19-9-3-10-20-36/h2-4,7-15,17-24,27-28,31,41,43-47,55-56H,1,5-6,16,29-30,32H2,(H,52,57)(H,53,59)				lincs	LSM-4494;	;formula	C51H47N3O7
chebi:53650				guaiacylglycerol-beta-guaiacyl ether		1-[4-hydroxy-3-(methyloxy)phenyl]-2-{[2-(methyloxy)phenyl]oxy}propane-1,3-diol	Guaiacylglycerol-beta-O-4-guaiacyl ether	C17H20O6	COc1cc(ccc1O)C(O)C(CO)Oc1ccccc1OC	1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol	1-(3-Methoxy-4-hydroxyphenyl)-2-(2-methoxyphenoxy)-1,3-propanediol	InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3	1-(4-Hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)-1,3-propanediol	320.33710	PPZSOILKWHVNNS-UHFFFAOYSA-N	GGGE	GGBGE	2-(2-Methoxyphenoxy)-3-(3-methoxy-4-hydroxyphenyl)propane-1,3-diol	2-Methoxy-4-[1,3-dihydroxy-2-(2-methoxyphenoxy)propyl]phenol		chebi:24353		agr	IND20384850	IND43633806;	;pmid	17540557	11684179	19542348	3839140	23108661;	;formula	C17H20O6
chebi:63981				6-trans-leukotriene B4		Delta(6)-trans-LT B4	VNYSSYRCGWBHLG-UKNWISKWSA-N	C20H32O4	InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19-/m1/s1	(5S,6E,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid	6-trans-LTB4	CCCCC\\C=C/C[C@@H](O)\\C=C\\C=C\\C=C\\[C@@H](O)CCCC(O)=O	Delta(6)-trans-leukotriene B4	(5S,6E,8E,10E,12R,14Z)-5,12-dihydroxyeicosa-6,8,10,14-tetraenoic acid	5S,12R-dihydroxy-6E,8E,10E,14Z-eicosatetraenoic acid	336.46570	(6E,5S,12R)-Leukotriene B4	5(S),12(R)-Dihydroxy-6,8,10,14-(trans,trans,trans,cis)-eicosatetraenoic acid	5S,12R-dihydroxy-6E,8E,10E,14Z-icosatetraenoic acid		chebi:26208	chebi:15904	chebi:24654	chebi:35972	chebi:25029		hmdb	HMDB05087;	;formula	C20H32O4;	;lipid_maps_instance	LMFA03020013;	;cas	71652-82-9;	;reaxys	4235310;	;pmid	6207822
chebi:59919				dihydro-alpha-ergocryptine		(10alphaH)-12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman	InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1	alpha-dihydroergocryptine	C32H43N5O5	9,10-dihydro-alpha-ergocryptine	12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)-9,10alpha-dihydroergotaman-3',6',18-trione	[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C	577.71430	PBUNVLRHZGSROC-VTIMJTGVSA-N				beilstein	102178	773588;	;cas	25447-66-9;	;pmid	1903079	8748631	15553103;	;formula	C32H43N5O5
chebi:105212				1-[[4-(2,4,6-trimethylphenyl)-1-piperazinyl]sulfonyl]azepane		CC1=CC(=C(C(=C1)C)N2CCN(CC2)S(=O)(=O)N3CCCCCC3)C	C19H31N3O2S	InChI=1S/C19H31N3O2S/c1-16-14-17(2)19(18(3)15-16)20-10-12-22(13-11-20)25(23,24)21-8-6-4-5-7-9-21/h14-15H,4-13H2,1-3H3	365.535	LYMFRBIZGHZFCS-UHFFFAOYSA-N				lincs	LSM-16575;	;formula	C19H31N3O2S
chebi:80436				Ternatin A1		InChI=1S/C96H106O53/c97-31-54-68(109)75(116)82(123)90(143-54)135-44-13-1-38(2-14-44)9-21-62(103)130-33-56-70(111)77(118)84(125)92(145-56)137-46-17-5-40(6-18-46)11-23-64(105)132-35-58-72(113)79(120)86(127)94(147-58)140-51-25-42(89-53(29-48-49(100)27-43(99)28-50(48)139-89)142-96-88(129)81(122)74(115)60(149-96)37-134-66(107)30-61(101)102)26-52(67(51)108)141-95-87(128)80(121)73(114)59(148-95)36-133-65(106)24-12-41-7-19-47(20-8-41)138-93-85(126)78(119)71(112)57(146-93)34-131-63(104)22-10-39-3-15-45(16-4-39)136-91-83(124)76(117)69(110)55(32-98)144-91/h1-29,54-60,68-88,90-98,109-129H,30-37H2,(H3-,99,100,101,102,108)/p+1/b21-9+,22-10+,23-11+,24-12+/t54-,55-,56-,57-,58-,59-,60-,68-,69-,70-,71-,72-,73-,74-,75+,76+,77+,78+,79+,80+,81+,82-,83-,84-,85-,86-,87-,88-,90-,91-,92-,93-,94-,95-,96-/m1/s1	C96H107O53	OC[C@H]1O[C@@H](Oc2ccc(\\C=C\\C(=O)OC[C@H]3O[C@@H](Oc4ccc(\\C=C\\C(=O)OC[C@H]5O[C@@H](Oc6cc(cc(O[C@@H]7O[C@H](COC(=O)\\C=C\\c8ccc(O[C@@H]9O[C@H](COC(=O)\\C=C\\c%10ccc(O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)cc%10)[C@@H](O)[C@H](O)[C@H]9O)cc8)[C@@H](O)[C@H](O)[C@H]7O)c6O)-c6[o+]c7cc(O)cc(O)c7cc6O[C@@H]6O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)cc4)[C@H](O)[C@@H](O)[C@@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	VELNJBNYLCFDCI-YQPKVBFISA-O	2108.84500		chebi:71583		kegg	C16302;	;formula	C96H107O53
chebi:27549		chebi:7711	chebi:21995		O(6)-methyl-2'-deoxyguanosine		O(6)-Methyl-2'-deoxyguanosine	InChI=1S/C11H15N5O4/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14,15)/t5-,6+,7+/m0/s1	O6-Methyl-2'-deoxyguanosine	O(6)-Methyldeoxyguanosine	C11H15N5O4	BCKDNMPYCIOBTA-RRKCRQDMSA-N	COc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1	9-(2-deoxy-beta-D-erythro-pentofuranosyl)-6-methoxy-9H-purin-2-amine	281.26790	2'-Deoxy-O(6)-methylguanosine		chebi:19254		cas	964-21-6;	;kegg	C05031;	;pmid	2441745	15043142	8728498	4776868;	;formula	C11H15N5O4;	;reaxys	1153853
chebi:73946				GDP-beta-L-colitose		C16H25N5O14P2	InChI=1S/C16H25N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H,27,28)(H,29,30)(H3,17,19,20,26)/t5-,6-,7-,8+,10+,11+,14+,15+/m0/s1	C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)C[C@@H]1O	573.34230	GRUFZTGABLSDFG-CQDAXFISSA-N				metacyc	CPD-9391;	;reaxys	4285329;	;formula	C16H25N5O14P2;	;pmid	15610039
chebi:114014				(2S)-2-[(4S,5R)-8-(2-methoxyphenyl)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C28H40N2O6S/c1-20-16-30(21(2)19-31)37(32,33)28-10-9-23(24-7-5-6-8-25(24)34-4)15-26(28)36-27(20)18-29(3)17-22-11-13-35-14-12-22/h5-10,15,20-22,27,31H,11-14,16-19H2,1-4H3/t20-,21-,27-/m0/s1	XVNXZMOLFFKQAU-IZVMNLJQSA-N	532.694	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	C28H40N2O6S		chebi:51683		lincs	LSM-25446;	;formula	C28H40N2O6S
chebi:46240				(2Z,10Z,26Z)-ubiquinone		2-[(2Z,6E,10Z,14E,18E,22E,26Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione		chebi:16389	chebi:132124		pmid	16637225
chebi:28652		chebi:1270	chebi:19771	chebi:19770		2-propylmalic acid		2-Propylmalate	Malic acid, 2-propyl-	KLURIVUFKOVPER-UHFFFAOYSA-N	C7H12O5	2-hydroxy-2-propylbutanedioic acid	InChI=1S/C7H12O5/c1-2-3-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)	2-hydroxy-2-propylsuccinic acid	2-Propylmalic acid	176.16720	CCCC(O)(CC(O)=O)C(O)=O		chebi:35692	chebi:61355	chebi:52618		kegg	C05994;	;reaxys	1779871;	;formula	C7H12O5
chebi:99153				1-[(4S,7S,8R)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCC3	C26H40N4O5	InChI=1S/C26H40N4O5/c1-16(2)27-26(33)28-20-10-11-22-21(12-20)25(32)29(5)14-23(34-6)17(3)13-30(18(4)15-35-22)24(31)19-8-7-9-19/h10-12,16-19,23H,7-9,13-15H2,1-6H3,(H2,27,28,33)/t17-,18-,23-/m0/s1	FNBLPFIHIJQMKK-BSRJHKFKSA-N	488.621		chebi:24995		lincs	LSM-10532;	;formula	C26H40N4O5
chebi:86740				lignin cw compound-2047		RKYFZBWOMQTKRC-FNORWQNLSA-N	InChI=1S/C16H20O6/c1-3-19-15(17)11-22-13-6-4-12(10-14(13)18-2)5-7-16-20-8-9-21-16/h4-7,10,16H,3,8-9,11H2,1-2H3/b7-5+	308.12598835999995	C16H20O6	CCOC(COC=1C=CC(/C=C/C2OCCO2)=CC1OC)=O		chebi:25384		formula	C16H20O6
chebi:90211				Luxol fast blue MBS		C62H50CuN14O6S2	LUWJPTVQOMUZLW-UHFFFAOYSA-N	Luxol fast blue	1214.831	bis[bis(2-methylanilino)methaniminium] [29H,31H-phthalocyanine-8,22-disulfonato(4-)-kappa(4)N(29),N(30),N(31),N(32)]cuprate(2-)	InChI=1S/C32H16N8O6S2.2C15H17N3.Cu/c41-47(42,43)21-13-5-11-19-23(21)32-38-28-18-10-4-2-8-16(18)26(34-28)36-30-20-12-6-14-22(48(44,45)46)24(20)31(40-30)37-27-17-9-3-1-7-15(17)25(33-27)35-29(19)39-32;2*1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;/h1-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);2*3-10H,1-2H3,(H3,16,17,18);/q-2;;;+2	solvent blue 38	C.I. 74180	C12=[N+]3C(=NC=4N5C(N=C6[N+]7=C(N=C8N(C(=N1)C9=CC=CC=C89)[Cu-2]357)C%10=C(C=CC=C6%10)S([O-])(=O)=O)=C%11C=CC=CC4%11)C%12=C(C=CC=C2%12)S([O-])(=O)=O.N(C(NC=1C=CC=CC1C)=[NH2+])C=2C(=CC=CC2)C.N(C(NC=1C=CC=CC1C)=[NH2+])C=2C(=CC=CC2)C				wikipedia	Luxol_fast_blue_stain;	;formula	C62H50CuN14O6S2
chebi:92707				N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide		InChI=1S/C17H17N3OS2/c1-10(21)18-16-15(11-7-8-20(2)9-14(11)23-16)17-19-12-5-3-4-6-13(12)22-17/h3-6H,7-9H2,1-2H3,(H,18,21)	343.469	C17H17N3OS2	BNBPDLHZYILUPO-UHFFFAOYSA-N	CC(=O)NC1=C(C2=C(S1)CN(CC2)C)C3=NC4=CC=CC=C4S3				lincs	LSM-2892;	;formula	C17H17N3OS2
chebi:82398				Benz[c]acridine		c1ccc2nc3c(ccc4ccccc34)cc2c1	C17H11N	12-Azabenz[a]anthracene	229.27590	OAPPEBNXKAKQGS-UHFFFAOYSA-N	InChI=1S/C17H11N/c1-3-7-15-12(5-1)9-10-14-11-13-6-2-4-8-16(13)18-17(14)15/h1-11H				cas	225-51-4;	;kegg	C19338;	;formula	C17H11N
chebi:77834				lancovutide		CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CNCCCC[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CSC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSC4C)C(=O)N[C@@H](CS[C@H]2C)C(=O)N3)NC1=O)[C@@H](O)C(O)=O)C(O)=O	2013.27900	Duramycin	SFWLDKQAUHFCBS-WWXQEMPQSA-N	Moli1901	C89H125N23O25S3	lancovutide	Antibiotic PA 48009	Leucopeptin	InChI=1S/C89H125N23O25S3/c1-44(2)67-85(131)107-60-42-138-41-59-80(126)106-61-43-140-46(4)69(87(133)103-56(76(122)108-67)35-49-23-12-7-13-24-49)109-77(123)55(34-48-21-10-6-11-22-48)102-83(129)62-27-18-32-112(62)66(116)39-96-73(119)54(33-47-19-8-5-9-20-47)101-79(125)58(104-81(61)127)37-94-31-17-15-26-53(88(134)135)100-86(132)68(110-78(124)57(36-64(93)114)97-65(115)38-95-84(130)70(111-82(60)128)71(117)89(136)137)45(3)139-40-50(91)72(118)98-51(25-14-16-30-90)74(120)99-52(75(121)105-59)28-29-63(92)113/h5-13,19-24,44-46,50-62,67-71,94,117H,14-18,25-43,90-91H2,1-4H3,(H2,92,113)(H2,93,114)(H,95,130)(H,96,119)(H,97,115)(H,98,118)(H,99,120)(H,100,132)(H,101,125)(H,102,129)(H,103,133)(H,104,127)(H,105,121)(H,106,126)(H,107,131)(H,108,122)(H,109,123)(H,110,124)(H,111,128)(H,134,135)(H,136,137)/t45?,46-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60-,61-,62-,67-,68+,69+,70-,71+/m0/s1		chebi:24533		patent	EP2283869	EP2283868	EP2357009	EP2281578;	;reaxys	15778774;	;pmid	22543977	19747007	21091780	20873825	23804327	23123139	22534031;	;formula	C89H125N23O25S3;	;drugbank	DB05029
chebi:80017				Lankamycin		833.01150	CO[C@H]1C[C@@H](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(O)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC)[C@H](OC(C)=O)[C@H](C)O3)[C@@H]2C)[C@@H](C)[C@H](C)O)[C@@H]1O	JQMACDQCTNFQMM-QAOHEUSVSA-N	InChI=1S/C42H72O16/c1-19-17-41(12,49)37(47)24(6)35(54-28(10)44)23(5)34(21(3)26(8)43)57-39(48)25(7)36(22(4)33(19)58-40-32(46)30(50-14)16-20(2)52-40)56-31-18-42(13,51-15)38(27(9)53-31)55-29(11)45/h19-27,30-36,38,40,43,46,49H,16-18H2,1-15H3/t19-,20+,21-,22+,23-,24+,25+,26-,27-,30-,31-,32+,33-,34+,35-,36-,38+,40-,41-,42+/m0/s1	C42H72O16		chebi:25106		cas	30042-37-6;	;kegg	C15679;	;knapsack	C00018774;	;formula	C42H72O16
chebi:94055				2-(2,4-dimethylphenoxy)-N-[(5-ethyl-2-hydroxyanilino)-sulfanylidenemethyl]acetamide		InChI=1S/C19H22N2O3S/c1-4-14-6-7-16(22)15(10-14)20-19(25)21-18(23)11-24-17-8-5-12(2)9-13(17)3/h5-10,22H,4,11H2,1-3H3,(H2,20,21,23,25)	XLHLUHSQBULKHP-UHFFFAOYSA-N	C19H22N2O3S	CCC1=CC(=C(C=C1)O)NC(=S)NC(=O)COC2=C(C=C(C=C2)C)C	358.456				lincs	LSM-4655;	;formula	C19H22N2O3S
chebi:94461				3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea		CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C	379.494	JOATXPAWOHTVSZ-UHFFFAOYSA-N	C20H33N3O4	InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)		chebi:76224		lincs	LSM-5187;	;formula	C20H33N3O4
chebi:15714		chebi:9152	chebi:26681	chebi:45676		trans-sinapic acid		sinapic acid	C11H12O5	PCMORTLOPMLEFB-ONEGZZNKSA-N	sinapinic acid	COc1cc(cc(OC)c1O)\\C=C\\C(O)=O	InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+	(E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid	224.21000	SINAPINATE	(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid		chebi:77131		wikipedia	Sinapinic_acid;	;beilstein	2699118;	;pdbechem	SXX;	;kegg	C00482;	;formula	C11H12O5;	;cas	7362-37-0;	;drugbank	DB08587;	;reaxys	2699118;	;knapsack	C00002776
chebi:98657				LSM-10036		NTGYADANNGAILP-IKBQMQIHSA-N	InChI=1S/C35H42N4O6/c1-22-18-39(23(2)20-40)34(41)33-32(27-13-9-10-14-29(27)38(33)4)26-12-8-7-11-24(26)21-45-31(22)19-37(3)35(42)36-28-16-15-25(43-5)17-30(28)44-6/h7-17,22-23,31,40H,18-21H2,1-6H3,(H,36,42)/t22-,23+,31-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=C(C=C(C=C4)OC)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	614.733	C35H42N4O6		chebi:46867		lincs	LSM-10036;	;formula	C35H42N4O6
chebi:27839		chebi:19576	chebi:1096		2-fluorobenzoate		InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1	C7H4FO2	NSTREUWFTAOOKS-UHFFFAOYSA-M	[O-]C(=O)c1ccccc1F	139.10386	2-Fluorobenzoate		chebi:70856	chebi:24070		beilstein	4132822;	;kegg	C02359;	;formula	C7H4FO2
chebi:58995				4-(ethoxymethylene)-2-styryloxazol-5-one		243.25790	AHMVMWDNUHCKQY-OEQIPAJASA-N	4-(ethoxymethylene)-2-[(E)-2-phenylvinyl]-1,3-oxazol-5(4H)-one	[H]C(OCC)=C1N=C(OC1=O)\\C=C\\c1ccccc1	C14H13NO3	styryloxazolone	4-ethoxymethylene-2-trans-styryl-4H-oxazol-5-one	2-Styryl-4-ethoxymethylene-5-oxazolone	InChI=1S/C14H13NO3/c1-2-17-10-12-14(16)18-13(15-12)9-8-11-6-4-3-5-7-11/h3-10H,2H2,1H3/b9-8+,12-10?		chebi:37581		cas	94271-08-6;	;beilstein	21087;	;pmid	6689303;	;formula	C14H13NO3
chebi:57377				cis-geranoyl-CoA(4-)		CC(C)=CCC\\C(C)=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[((2Z)-3,7-dimethylocta-2,5-dienoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen}	Z-geranoyl-CoA(4-)	FWLPCGPDGSQPGT-WJGFBNMQSA-J	InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b19-13+/t20-,24-,25-,26+,30-/m1/s1	913.72000	C31H46N7O17P3S		chebi:58342		formula	C31H46N7O17P3S
chebi:104728				N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		561.735	InChI=1S/C29H43N3O6S/c1-21-18-32(22(2)20-33)29(34)26-17-24(30-39(35,36)25-12-7-6-8-13-25)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-31(4)5/h6-8,12-15,17,21-23,28,30,33H,9-11,16,18-20H2,1-5H3/t21-,22-,23+,28-/m1/s1	C29H43N3O6S	DKJIIKWCTXJSNY-SQVYLTPJSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-16091;	;formula	C29H43N3O6S
chebi:120485				1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(5-methyl-2-pyridinyl)-4-piperidinecarboxamide		CC1=CN=C(C=C1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=C(NN=C3C)C	InChI=1S/C17H23N5O3S/c1-11-4-5-15(18-10-11)19-17(23)14-6-8-22(9-7-14)26(24,25)16-12(2)20-21-13(16)3/h4-5,10,14H,6-9H2,1-3H3,(H,20,21)(H,18,19,23)	KWPBJDSYSMROIB-UHFFFAOYSA-N	C17H23N5O3S	377.463		chebi:48592		lincs	LSM-31928;	;formula	C17H23N5O3S
chebi:36154				heptadienedioate		heptadienedioates		chebi:28965		
chebi:43250				4-[(2R)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(1-ethylpropyl)amino]benzoic acid		4-[(2R)-2-(AMINOMETHYL)-2-(HYDROXYMETHYL)-5-OXOPYRROLIDIN-1-YL]-3-[(1-ETHYLPROPYL)AMINO]BENZOIC ACID	C18H27N3O4	[H].[H]OC(=O)C(=C/[H])\\C([H])=C(/CN1C(=O)C([H])([H])C([H])[C@]1(C([H])([H])O)C([H])([H])N([H])[H])N([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H]	InChI=1S/C17H29N3O4.H2/c1-4-13(5-2)19-14(8-12(3)16(23)24)9-20-15(22)6-7-17(20,10-18)11-21;/h8,13,19,21H,3-7,9-11,18H2,1-2H3,(H,23,24);1H/b14-8+;/t17-;/m1./s1	RHGBJZGFSCYZRN-XSCGNCDQSA-N	340.43792	4-[(2R)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(1-ethylpropyl)amino]benzoic acid		chebi:74223		pdbechem	IBA;	;formula	C18H27N3O4
chebi:81860				Sodium oleate		[Na+].CCCCCCCC\\C=C/CCCCCCCC([O-])=O	InChI=1S/C18H34O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/q;+1/p-1/b10-9-;	304.44320	C18H33NaO2	BCKXLBQYZLBQEK-KVVVOXFISA-M				cas	143-19-1;	;kegg	C18601;	;formula	C18H33NaO2
chebi:77392				2,3-dimyristoyl-sn-glycerol		C31H60O5	2,3-ditetradecanoyl-sn-glycerol	JFBCSFJKETUREV-GDLZYMKVSA-N	2,3-dimyristin	CCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCC	InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m1/s1	DG 0:0/14:0/14:0	(2R)-3-hydroxypropane-1,2-diyl ditetradecanoate	512.80510		chebi:75524	chebi:87691		formula	C31H60O5
chebi:112490				(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3OC)N=N2)[C@@H](C)CO	459.583	AIDUMHXRFRBIIP-SFYKDHMMSA-N	C24H37N5O4	InChI=1S/C24H37N5O4/c1-18-12-29(19(2)16-30)24(31)10-7-11-28-14-21(25-26-28)17-33-23(18)15-27(3)13-20-8-5-6-9-22(20)32-4/h5-6,8-9,14,18-19,23,30H,7,10-13,15-17H2,1-4H3/t18-,19-,23+/m0/s1		chebi:24995		lincs	LSM-23902;	;formula	C24H37N5O4
chebi:131117				(1R,2aR,8bR)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-(4-oxanylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		SNUUNLITQQJOCW-RJGXRXQPSA-N	C1COCCC1CN2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@@H]2CO)C(=O)NC5=CC(=CC=C5)Cl	InChI=1S/C24H28ClN3O3/c25-17-4-3-5-18(12-17)26-24(30)28-14-21-23(19-6-1-2-7-20(19)28)22(15-29)27(21)13-16-8-10-31-11-9-16/h1-7,12,16,21-23,29H,8-11,13-15H2,(H,26,30)/t21-,22-,23+/m0/s1	441.951	C24H28ClN3O3				lincs	LSM-42665;	;formula	C24H28ClN3O3
chebi:38056				triazine		triazine	C3H3N3	Triazin				formula	C3H3N3
chebi:116954				1-azepanyl-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-isoxazolyl]methanone		C19H23ClN2O3	CC1=CC(=CC(=C1Cl)C)OCC2=CC(=NO2)C(=O)N3CCCCCC3	362.851	XBOLVMCYOWDKMP-UHFFFAOYSA-N	InChI=1S/C19H23ClN2O3/c1-13-9-15(10-14(2)18(13)20)24-12-16-11-17(21-25-16)19(23)22-7-5-3-4-6-8-22/h9-11H,3-8,12H2,1-2H3		chebi:35618		lincs	LSM-28403;	;formula	C19H23ClN2O3
chebi:9358				Sumatrol		COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5cc(O)c4C(=O)[C@H]3c2cc1OC)C(C)=C	InChI=1S/C23H22O7/c1-10(2)14-6-12-16(29-14)7-13(24)21-22(25)20-11-5-17(26-3)18(27-4)8-15(11)28-9-19(20)30-23(12)21/h5,7-8,14,19-20,24H,1,6,9H2,2-4H3/t14-,19-,20+/m1/s1	C23H22O7	Sumatrol	ZPEHYKMRUBEPSQ-XMCHAPAWSA-N	410.417		chebi:38741		cas	82-10-0;	;kegg	C10532;	;knapsack	C00002575;	;formula	C23H22O7
chebi:107536				N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-(4-morpholinylsulfonyl)-4-oxo-3-quinolinecarboxamide		499.538	C24H25N3O7S	CKLNJEVAHISUMB-UHFFFAOYSA-N	InChI=1S/C24H25N3O7S/c1-2-26-14-19(24(29)25-13-16-3-6-21-22(11-16)34-15-33-21)23(28)18-12-17(4-5-20(18)26)35(30,31)27-7-9-32-10-8-27/h3-6,11-12,14H,2,7-10,13,15H2,1H3,(H,25,29)	CCN1C=C(C(=O)C2=C1C=CC(=C2)S(=O)(=O)N3CCOCC3)C(=O)NCC4=CC5=C(C=C4)OCO5				lincs	LSM-18892;	;formula	C24H25N3O7S
chebi:97741				(2R,3R,4R)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile		284.354	C1CCC(C1)C(=O)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=CC=C3)CO	RUNWFOIXOHBRTB-HRCADAONSA-N	C17H20N2O2	InChI=1S/C17H20N2O2/c18-10-14-16(12-6-2-1-3-7-12)15(11-20)19(14)17(21)13-8-4-5-9-13/h1-3,6-7,13-16,20H,4-5,8-9,11H2/t14-,15-,16+/m0/s1				lincs	LSM-9120;	;formula	C17H20N2O2
chebi:80109				Cephabacin F3		829.87800	C32H51N11O13S	Cephabacin	InChI=1S/C32H51N11O13S/c1-14(33)24(48)39-15(2)25(49)40-16(3)26(50)41-19(7-5-9-37-31(35)36)20(45)10-22(47)56-11-17-12-57-30-32(38-13-44,29(55)43(30)23(17)28(53)54)42-21(46)8-4-6-18(34)27(51)52/h13-16,18-20,30,45H,4-12,33-34H2,1-3H3,(H,38,44)(H,39,48)(H,40,49)(H,41,50)(H,42,46)(H,51,52)(H,53,54)(H4,35,36,37)/t14-,15-,16-,18+,19-,20+,30+,32+/m0/s1	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)CC(=O)OCC1=C(N2[C@H](SC1)[C@](NC=O)(NC(=O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O	BGRDGTOTEZBYJX-LNMVFDGZSA-N		chebi:16670		kegg	C15824;	;formula	C32H51N11O13S
chebi:86391				4-deoxythreonic acid		C4H8O4	(2S,3R)-2,3-dihydroxybutanoic acid	120.10390	LOUGYXZSURQALL-GBXIJSLDSA-N	InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3+/m1/s1	C[C@@H](O)[C@H](O)C(O)=O		chebi:86347		hmdb	HMDB02453;	;reaxys	1721658;	;formula	C4H8O4;	;pmid	19615840	1192581	24023812
chebi:72808				13-hydroxy-6Z,9Z,11E-octadecatrienoic acid		(6Z,9Z,11E)-13-hydroxyoctadeca-6,9,11-trienoic acid	HNBLUNXZQNJFRB-YSHIPJNPSA-N	294.42900	CCCCCC(O)\\C=C\\C=C/C\\C=C/CCCCC(O)=O	13-HOTrE(gamma)	C18H30O3	InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,15-12+		chebi:72804		reaxys	15525483;	;formula	C18H30O3
chebi:103348				1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	C35H47N5O5	617.780	LMYACBAJSFEPOG-JIXXDEQJSA-N	InChI=1S/C35H47N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,41H,8-10,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26-,27+,33-/m1/s1		chebi:24995		lincs	LSM-14692;	;formula	C35H47N5O5
chebi:47838				nitrile oxide		CNOR	[O-][N+]#C[*]	nitrile oxides	42.01680				formula	CNOR
chebi:89819				DG(22:2(13Z,16Z)/18:4(6Z,9Z,12Z,15Z)/0:0)		(2S)-3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate	Diacylglycerol	IJQJNLWIGQWLKJ-DOIMQTEOSA-N	Diglyceride	1-Docosadienoyl-2-stearidonoyl-sn-glycerol	DG(40:6)	669.030	DAG(40:6)	DG(22:2w6/18:4w3)	DG(22:2n6/18:4n3)	DG(22:2/18:4)	Diacylglycerol(22:2w6/18:4w3)	InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,23,28,30,41,44H,3-5,7,9-10,15-16,20-22,24-27,29,31-40H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,23-18-,30-28-/t41-/m0/s1	Diacylglycerol(40:6)	Diacylglycerol(22:2/18:4)	C([C@@](COC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	DAG(22:2n6/18:4n3)	C43H72O5	Diacylglycerol(22:2n6/18:4n3)	DAG(22:2/18:4)	DAG(22:2w6/18:4w3)		chebi:18035		hmdb	HMDB07657;	;pmid	20671299;	;formula	C43H72O5
chebi:130965				(6S,7S,8R)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylphenyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		470.517	NFYAYVQEBGGXMC-KHVXQDHOSA-N	C28H26N2O5	InChI=1S/C28H26N2O5/c1-17-3-2-4-20(11-17)18-5-7-19(8-6-18)27-22-13-29(14-26(32)30(22)23(27)15-31)28(33)21-9-10-24-25(12-21)35-16-34-24/h2-12,22-23,27,31H,13-16H2,1H3/t22-,23+,27+/m1/s1	CC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC6=C(C=C5)OCO6				lincs	LSM-42513;	;formula	C28H26N2O5
chebi:121604				7-methoxy-2-(3-methoxyanilino)-3-quinolinecarbonitrile		InChI=1S/C18H15N3O2/c1-22-15-5-3-4-14(9-15)20-18-13(11-19)8-12-6-7-16(23-2)10-17(12)21-18/h3-10H,1-2H3,(H,20,21)	305.331	FALPIUAALRVQIS-UHFFFAOYSA-N	C18H15N3O2	COC1=CC2=C(C=C1)C=C(C(=N2)NC3=CC(=CC=C3)OC)C#N				lincs	LSM-33047;	;formula	C18H15N3O2
chebi:100312				2-[(2S,4aR,12aR)-8-[(2-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		QTFAPORQFWHYLC-CVAIRZPRSA-N	C23H25ClN2O7S	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4Cl)CC(=O)OC	InChI=1S/C23H25ClN2O7S/c1-26-18-9-8-15(12-22(27)31-2)33-20(18)13-32-19-10-7-14(11-16(19)23(26)28)25-34(29,30)21-6-4-3-5-17(21)24/h3-7,10-11,15,18,20,25H,8-9,12-13H2,1-2H3/t15-,18+,20-/m0/s1	508.974		chebi:35358		lincs	LSM-11687;	;formula	C23H25ClN2O7S
chebi:35811				2-endo-hydroxy-1,8-cineole		170.24872	2-endo-hydroxy-1,8-cineole	CC1(C)O[C@]2(C)CC[C@H]1C[C@H]2O	InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1	C10H18O2	YVCUGZBVCHODNB-QXFUBDJGSA-N	6-exo-hydroxycineole	(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol		chebi:23243		beilstein	1422122;	;formula	C10H18O2
chebi:113345				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C29H39N5O4/c1-22-16-34(23(2)20-35)29(36)10-7-15-33-18-25(30-31-33)21-37-28(22)19-32(3)17-24-11-13-27(14-12-24)38-26-8-5-4-6-9-26/h4-6,8-9,11-14,18,22-23,28,35H,7,10,15-17,19-21H2,1-3H3/t22-,23+,28-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)N=N2)[C@H](C)CO	C29H39N5O4	521.652	WVGLRASGSLBUCZ-JWZKTCGFSA-N		chebi:35618		lincs	LSM-24756;	;formula	C29H39N5O4
chebi:121602				4-butyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione		307.480	QKXHMCGQQAEFLP-UHFFFAOYSA-N	C15H21N3S2	CCCCN1C(=NNC1=S)C2=CSC3=C2CCC(C3)C	InChI=1S/C15H21N3S2/c1-3-4-7-18-14(16-17-15(18)19)12-9-20-13-8-10(2)5-6-11(12)13/h9-10H,3-8H2,1-2H3,(H,17,19)				lincs	LSM-33045;	;formula	C15H21N3S2
chebi:99188				2-[(2S,4aS,12aS)-8-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-chlorophenyl)methyl]acetamide		CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@H](O4)CC(=O)NCC5=CC=C(C=C5)Cl)N(C3=O)C	C29H32ClN5O6	VDMGESCZGFUZFC-UMXIMWEHSA-N	InChI=1S/C29H32ClN5O6/c1-16-27(17(2)41-34-16)33-29(38)32-20-8-11-24-22(12-20)28(37)35(3)23-10-9-21(40-25(23)15-39-24)13-26(36)31-14-18-4-6-19(30)7-5-18/h4-8,11-12,21,23,25H,9-10,13-15H2,1-3H3,(H,31,36)(H2,32,33,38)/t21-,23-,25+/m0/s1	582.048				lincs	LSM-10567;	;formula	C29H32ClN5O6
chebi:102977				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		371.407	STSQWNRYWIJNCW-IFXMJZAHSA-N	COC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	C16H21NO7S	InChI=1S/C16H21NO7S/c1-22-15(19)7-10-6-12-11-5-9(17-25(2,20)21)3-4-13(11)24-16(12)14(8-18)23-10/h3-5,10,12,14,16-18H,6-8H2,1-2H3/t10-,12+,14+,16-/m1/s1		chebi:35358		lincs	LSM-14323;	;formula	C16H21NO7S
chebi:129252				2-(dimethylamino)-1-[(2S,3R)-2-(hydroxymethyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-1-yl]ethanone		UKUPLVQGLJTKLT-NVXWUHKLSA-N	385.425	C19H26F3N3O2	InChI=1S/C19H26F3N3O2/c1-23(2)10-16(27)25-15(11-26)17(14-6-4-3-5-7-14)18(25)12-24(13-18)9-8-19(20,21)22/h3-7,15,17,26H,8-13H2,1-2H3/t15-,17-/m1/s1	CN(C)CC(=O)N1[C@@H]([C@H](C12CN(C2)CCC(F)(F)F)C3=CC=CC=C3)CO				lincs	LSM-40803;	;formula	C19H26F3N3O2
chebi:102538				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester		WAKYUTRBASZCGN-QBYUYEEZSA-N	429.486	COC1=CC=CC=C1S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)OC)O	C19H27NO8S	InChI=1S/C19H27NO8S/c1-25-16-5-3-4-6-18(16)29(23,24)20-10-13(21)11-27-12-17-15(20)8-7-14(28-17)9-19(22)26-2/h3-6,13-15,17,21H,7-12H2,1-2H3/t13-,14-,15-,17+/m0/s1		chebi:35358		lincs	LSM-13885;	;formula	C19H27NO8S
chebi:83006				(2S)-1-O-(7Z,10Z)-hexadecadienoyl-2-O-linoleoyl-3-O-beta-D-galactopyranosyl-sn-glycerol		C43H74O10	(2S)-3-(beta-D-galactopyranosyloxy)-2-[(7Z,10Z)-hexadeca-7,10-dienoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC\\C=C/C\\C=C/CCCCC	DJVQAKQVQXIHEL-UILGYWMGSA-N	InChI=1S/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11-14,17-19,22,36-37,40-44,47-49H,3-10,15-16,20-21,23-35H2,1-2H3/b13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1	751.04170		chebi:61799		reaxys	7403672;	;formula	C43H74O10
chebi:68634				cortisol phosphate		(11beta)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl dihydrogen phosphate	Cortisol 21-phosphate	Hydrocortisone 21-phosphate	442.43980	C21H31O8P	BGSOJVFOEQLVMH-VWUMJDOOSA-N	Cortisol phosphate	InChI=1S/C21H31O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COP(O)(O)=O		chebi:23396	chebi:47909		cas	3863-59-0;	;reaxys	3182634;	;formula	C21H31O8P;	;pmid	1894035
chebi:72182				phosphatidylserine O-32:6(1-)		PS O-32:6	708.8819	phosphatidylserine(O-32:6)	PS(O-32:6)	C38H63NO9P	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C38H63NO9P
chebi:114451				4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-(2-pyridinyl)-1H-1,2,4-triazole-5-thione		370.344	C1OC2=C(O1)C=C(C(=C2)C=NN3C(=NNC3=S)C4=CC=CC=N4)[N+](=O)[O-]	HHUIEVIKOSGJDI-UHFFFAOYSA-N	C15H10N6O4S	InChI=1S/C15H10N6O4S/c22-21(23)11-6-13-12(24-8-25-13)5-9(11)7-17-20-14(18-19-15(20)26)10-3-1-2-4-16-10/h1-7H,8H2,(H,19,26)				lincs	LSM-25912;	;formula	C15H10N6O4S
chebi:33420				diatomic carbon		C2				formula	C2
chebi:83102				(1R,4S)-benzovindiflupyr		VLBAAZYGJAXMBQ-SFYZADRCSA-N	Nc1cccc2[C@H]3CC[C@H](C3=C(Cl)Cl)c12	C12H11Cl2N	InChI=1S/C12H11Cl2N/c13-12(14)11-7-4-5-8(11)10-6(7)2-1-3-9(10)15/h1-3,7-8H,4-5,15H2/t7-,8+/m1/s1	N-[(1R,4S)-9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide	240.12800		chebi:83097		reaxys	19753810;	;formula	C12H11Cl2N
chebi:113571				1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-cyclohexylurea		InChI=1S/C31H42N4O6/c1-20-15-35(21(2)18-36)30(37)25-14-24(33-31(38)32-23-7-5-4-6-8-23)10-12-26(25)41-29(20)17-34(3)16-22-9-11-27-28(13-22)40-19-39-27/h9-14,20-21,23,29,36H,4-8,15-19H2,1-3H3,(H2,32,33,38)/t20-,21-,29+/m0/s1	C31H42N4O6	WHPNVWBFVYVCKA-LRZFZUCMSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	566.690				lincs	LSM-25003;	;formula	C31H42N4O6
chebi:83122				octyl hydrogen sulfate		C8H18O4S	UZZYXUGECOQHPU-UHFFFAOYSA-N	CCCCCCCCOS(O)(=O)=O	InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11)	octyl hydrogen sulfate	210.29100		chebi:29281		formula	C8H18O4S
chebi:78415				trioxilin anion		353.47360	trioxilin anions	C20H33O5		chebi:76567	chebi:59835	chebi:59203	chebi:57560		formula	C20H33O5
chebi:100857				2-[(2S,4aS,12aS)-8-[[anilino(oxo)methyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		C23H25N3O6	InChI=1S/C23H25N3O6/c1-26-18-9-8-16(12-21(27)28)32-20(18)13-31-19-10-7-15(11-17(19)22(26)29)25-23(30)24-14-5-3-2-4-6-14/h2-7,10-11,16,18,20H,8-9,12-13H2,1H3,(H,27,28)(H2,24,25,30)/t16-,18-,20+/m0/s1	HJRBVKTVNLVVPO-XKGZKEIXSA-N	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4)CC(=O)O	439.462				lincs	LSM-12231;	;formula	C23H25N3O6
chebi:128799				N-ethyl-N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]methanesulfonamide		JMXAVHBHXJKRLD-BFYDXBDKSA-N	C17H26N2O5S	370.465	CCN(C[C@@H]1[C@H]([C@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C	InChI=1S/C17H26N2O5S/c1-4-18(25(3,22)23)10-14-17(13-8-6-5-7-9-13)15(11-20)19(14)16(21)12-24-2/h5-9,14-15,17,20H,4,10-12H2,1-3H3/t14-,15-,17-/m1/s1				lincs	LSM-40351;	;formula	C17H26N2O5S
chebi:41323				tetraethylene glycol monooctyl ether		(HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE	3,6,9,12-tetraoxaicosan-1-ol	InChI=1S/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3	FEOZZFHAVXYAMB-UHFFFAOYSA-N	3,6,9,12-tetraoxaeicosan-1-ol	CCCCCCCCOCCOCCOCCOCCO	C16H34O5	tetraethylene glycol monoctyl ether	306.43816		chebi:46792		cas	19327-39-0;	;drugbank	DB04233;	;pdbechem	C8E;	;beilstein	1781226;	;formula	C16H34O5
chebi:90578				2-(7Z,10Z,13Z)-hexadecatrienoyl-3-(beta-D-galactosyl)-sn-glycerol		C25H42O9	(2R)-1-(beta-D-galactopyranosyloxy)-3-hydroxypropan-2-yl (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate	486.597	InChI=1S/C25H42O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)33-19(16-26)18-32-25-24(31)23(30)22(29)20(17-27)34-25/h3-4,6-7,9-10,19-20,22-27,29-31H,2,5,8,11-18H2,1H3/b4-3-,7-6-,10-9-/t19-,20-,22+,23+,24-,25-/m1/s1	LJVATEUJGAWSPM-DKFDWSOISA-N	[C@H]1(O)[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H](CO)OC(CCCCC/C=C\\C/C=C\\C/C=C\\CC)=O	2-(7Z,10Z,13Z)-hexadecatrienoyl-3-O-(beta-D-galactosyl)-sn-glycerol		chebi:18063		formula	C25H42O9
chebi:86979				(3S,4S)-A2-58-06		QPEJTGSPTXRHOD-IRXDYDNUSA-N	Cc1nc(CC[C@@H]2OC(=O)[C@H]2CCCCCCCC=C)cs1	C18H27NO2S	(3S,4S)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(non-8-en-1-yl)oxetan-2-one	321.47700	InChI=1S/C18H27NO2S/c1-3-4-5-6-7-8-9-10-16-17(21-18(16)20)12-11-15-13-22-14(2)19-15/h3,13,16-17H,1,4-12H2,2H3/t16-,17-/m0/s1		chebi:86972		formula	C18H27NO2S
chebi:108795				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		ZIGDOLRJGHLEBT-BSRJHKFKSA-N	C24H34N4O5S	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO	490.618	InChI=1S/C24H34N4O5S/c1-17-13-28(18(2)16-29)24(30)12-20-11-21(26-34(4,31)32)5-6-22(20)33-23(17)15-27(3)14-19-7-9-25-10-8-19/h5-11,17-18,23,26,29H,12-16H2,1-4H3/t17-,18-,23-/m0/s1		chebi:35358		lincs	LSM-20194;	;formula	C24H34N4O5S
chebi:58477				N(omega)-phosphonato-L-arginine		C6H14N4O5P	InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/p-1/t4-/m0/s1	CCTIOCVIZPCTGO-BYPYZUCNSA-M	(2S)-2-ammonio-5-{[iminio(phosphonatoamino)methyl]amino}pentanoate	253.17290	[NH3+][C@@H](CCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O	N(omega)-phospho-L-arginine		chebi:33558		formula	C6H14N4O5P
chebi:68223				(+)-(7S)-sydonic acid		InChI=1S/C15H22O4/c1-10(2)5-4-8-15(3,19)12-7-6-11(14(17)18)9-13(12)16/h6-7,9-10,16,19H,4-5,8H2,1-3H3,(H,17,18)/t15-/m0/s1	266.33280	VZXPWVDKXCYHSI-HNNXBMFYSA-N	3-hydroxy-4-[(2S)-2-hydroxy-6-methylheptan-2-yl]benzoic acid	C15H22O4	CC(C)CCC[C@](C)(O)c1ccc(cc1O)C(O)=O		chebi:25389	chebi:33854		pmid	21718031;	;formula	C15H22O4;	;reaxys	19158335
chebi:16789		chebi:4204	chebi:21047	chebi:57898	chebi:12995		aldehydo-D-lyxose		InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1	D-lyxose	D-lyxo-pentose	150.12990	D-Lyxose	C5H10O5	PYMYPHUHKUWMLA-UOWFLXDJSA-N	D-Lyx	OC[C@@H](O)[C@H](O)[C@H](O)C=O		chebi:62318		cas	1114-34-7;	;kegg	C00476;	;formula	C5H10O5	150.12990
chebi:125019				LSM-36481		InChI=1S/C22H23N3O3/c1-2-3-14-4-6-15(7-5-14)21-17-11-25(12-18(21)24-17)22(26)23-16-8-9-19-20(10-16)28-13-27-19/h2-10,17-18,21,24H,11-13H2,1H3,(H,23,26)/t17-,18+,21?	HLKMQIVOFCLILY-HTZLVSCSSA-N	377.437	C22H23N3O3	CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)C(=O)NC4=CC5=C(C=C4)OCO5				lincs	LSM-36481;	;formula	C22H23N3O3
chebi:91682				pentanoic acid [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester		CCCCC(=O)O[C@H]1CCC2[C@@]1(CCC3C2CCC4=C3C=CC(=C4)O)C	356.499	InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18?,19?,20?,21-,23-/m0/s1	C23H32O3	RSEPBGGWRJCQGY-ZZSVNSIZSA-N				lincs	LSM-1523;	;formula	C23H32O3
chebi:72475				acetoguanamine		Cc1nc(N)nc(N)n1	2,4-Diamino-6-methyl-1,3,5-triazine	6-methyl-1,3,5-triazine-2,4-diamine	C4H7N5	InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)	2,4-Diamino-6-methyl-s-triazine	ACETOGUANAMINE	NJYZCEFQAIUHSD-UHFFFAOYSA-N	2-Methyl-4,6-diamino-1,3,5-triazine	125.13190				wikipedia	Acetoguanamine;	;pdbechem	3AW;	;formula	C4H7N5;	;cas	542-02-9;	;reaxys	118348;	;pmid	21201674	21103491	17989489
chebi:112565				(8S,9S)-9-[[cyclopentylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		421.578	KPNJMWZAUKOQSY-WAOWUJCRSA-N	InChI=1S/C22H39N5O3/c1-17-12-26(18(2)15-28)22(29)9-6-10-27-20(11-23-24-27)16-30-21(17)14-25(3)13-19-7-4-5-8-19/h11,17-19,21,28H,4-10,12-16H2,1-3H3/t17-,18+,21+/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3CCCC3)[C@H](C)CO	C22H39N5O3		chebi:24995		lincs	LSM-23975;	;formula	C22H39N5O3
chebi:6599				Lycorenine		317.380	C18H23NO4	InChI=1S/C18H23NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-18,20H,5-7H2,1-3H3/t13-,16-,17-,18+/m1/s1	VHYYSQODIQWPDO-PILAGYSTSA-N	Lycorenine	COc1cc2[C@@H](O)O[C@@H]3CC=C4CCN(C)[C@H]4[C@@H]3c2cc1OC				cas	477-19-0;	;kegg	C08530;	;knapsack	C00001574;	;formula	C18H23NO4
chebi:70299				Yungensin F		CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C\\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c2OC(C)(C)C=Cc2c1O	InChI=1S/C35H44O8/c1-9-11-25(37)27-28(38)22-15-16-34(6,7)43-31(22)23(29(27)39)18-24-30(40)26(21(5)36)33(42)35(8,32(24)41)17-14-20(4)13-10-12-19(2)3/h12,14-16,38-39,41-42H,9-11,13,17-18H2,1-8H3/b20-14+	HEQHKIYIPQMWBL-XSFVSMFZSA-N	C35H44O8	2-{[5,7-dihydroxy-2,2-dimethyl-6-butanoyl-8-chromenyl]methyl}-3,5-dihydroxy-4-methyl-4-(3,7-dimethyl-2,6-octadienyl)-6-acetyl-2,5-cyclohexadien-1-one	592.71910				pmid	21043474;	;formula	C35H44O8
chebi:109359				2-[[hydroxy(methyl)amino]methylidene]-8-quinolinone		C11H10N2O2	202.210	CN(C=C1C=CC2=CC=CC(=O)C2=N1)O	JNWUJLVKNFNKRB-UHFFFAOYSA-N	InChI=1S/C11H10N2O2/c1-13(15)7-9-6-5-8-3-2-4-10(14)11(8)12-9/h2-7,15H,1H3				lincs	LSM-20757;	;formula	C11H10N2O2
chebi:36070				cyclo-trialuminide(1-)		Al3(-)	SAFPKZVKJOBAIB-UHFFFAOYSA-N	[Al]1=[Al-]=[Al]1	Al3	InChI=1S/3Al/q;;-1	cyclo-trialuminide(1-)	80.94461		chebi:33631		gmelin	485527;	;formula	Al3
chebi:92449				LSM-2556		InChI=1S/C20H23N3O2S/c1-12-7-8-17(25-6)16(9-12)23-13(2)10-15(14(23)3)11-18-19(24)22(5)20(21-4)26-18/h7-11H,1-6H3	369.482	CC1=CC(=C(C=C1)OC)N2C(=CC(=C2C)C=C3C(=O)N(C(=NC)S3)C)C	C20H23N3O2S	ABOPFQCYXIJSPV-UHFFFAOYSA-N				lincs	LSM-2556;	;formula	C20H23N3O2S
chebi:93369				8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one		QOYHHIBFXOOADH-UHFFFAOYSA-N	C29H31F2N3O	475.574	InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)	C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F				lincs	LSM-3748;	;formula	C29H31F2N3O
chebi:112427				N-(2-methoxyphenyl)-2-methyl-4-[(2-oxo-1-naphthalenylidene)methylamino]-3-pyrazolecarboxamide		CN1C(=C(C=N1)NC=C2C(=O)C=CC3=CC=CC=C32)C(=O)NC4=CC=CC=C4OC	BZZLAGKMECOOPB-UHFFFAOYSA-N	400.431	InChI=1S/C23H20N4O3/c1-27-22(23(29)26-18-9-5-6-10-21(18)30-2)19(14-25-27)24-13-17-16-8-4-3-7-15(16)11-12-20(17)28/h3-14,24H,1-2H3,(H,26,29)	C23H20N4O3				lincs	LSM-23839;	;formula	C23H20N4O3
chebi:102650				(2S,3S,3aR,9bR)-7-(4-fluorophenyl)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid		PCISDUIZPJCQMU-DIECFANBSA-N	CS(=O)(=O)N1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=C(C=C4)F)[C@@H]([C@H]1C(=O)O)CO	C19H19FN2O6S	InChI=1S/C19H19FN2O6S/c1-29(27,28)22-16-13(14(9-23)17(22)19(25)26)8-21-15(16)7-6-12(18(21)24)10-2-4-11(20)5-3-10/h2-7,13-14,16-17,23H,8-9H2,1H3,(H,25,26)/t13-,14-,16+,17-/m0/s1	422.429				lincs	LSM-13997;	;formula	C19H19FN2O6S
chebi:82977				daclatasvir		FKRSSPOQAMALKA-CUPIEXAXSA-N	BMS790052	BMS-790052	InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1	C40H50N8O6	BMS 790052	Dimethyl N,N'-(biphenyl-4,4'-diylbis{1H-imidazole-5,2-diyl-((2S)-pyrrolidine-2,1- diyl)((1S)-1-(1-methylethyl)-2-oxoethane-2,1-diyl)})dicarbamate	738.87500	COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C	methyl [(2S)-1-{(2S)-2-[4-(4'-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-4-yl}biphenyl-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl]carbamate		chebi:23003	chebi:37622		wikipedia	Daclatasvir;	;kegg	D10065;	;formula	C40H50N8O6;	;cas	1009119-64-5;	;pmid	23403428	24451122	24451151	23684844	23431163	24343001	25080450	24448487	23089758	24372205	24169581	23931586	25365735	24623983	24612030	25117197	25311593	25117173	23177287;	;reaxys	13077731
chebi:32249				Trachelanthamidine		C8H15NO	141.211	Trachelanthamidine	LOFDEIYZIAVXHE-YUMQZZPRSA-N	InChI=1S/C8H15NO/c10-6-7-3-5-9-4-1-2-8(7)9/h7-8,10H,1-6H2/t7-,8-/m0/s1	OC[C@@H]1CCN2CCC[C@@H]12				cas	526-64-7;	;kegg	C12440;	;formula	C8H15NO
chebi:60219				benzylpenillic acid		penillic acid	InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-10(8-9-6-4-3-5-7-9)17-11(14(19)20)13(18)23-16/h3-7,11-13H,8H2,1-2H3,(H,19,20)(H,21,22)/t11?,12-,13?/m0/s1	C16H18N2O4S	334.39000	(3S)-5-benzyl-2,2-dimethyl-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid	PSPRNQOVLYLHSA-CPCZMJQVSA-N	[H]C12SC(C)(C)[C@@H](N1C(Cc1ccccc1)=NC2C(O)=O)C(O)=O		chebi:7969		beilstein	94410;	;cas	13093-87-3;	;pmid	13720937;	;formula	C16H18N2O4S
chebi:109697				2-(N-[2-(1-benzotriazolyl)-1-oxoethyl]-4-methoxyanilino)-N-(2-methylbutan-2-yl)-2-(1-methyl-2-pyrrolyl)acetamide		InChI=1S/C27H32N6O3/c1-6-27(2,3)28-26(35)25(23-12-9-17-31(23)4)33(19-13-15-20(36-5)16-14-19)24(34)18-32-22-11-8-7-10-21(22)29-30-32/h7-17,25H,6,18H2,1-5H3,(H,28,35)	488.582	CCC(C)(C)NC(=O)C(C1=CC=CN1C)N(C2=CC=C(C=C2)OC)C(=O)CN3C4=CC=CC=C4N=N3	DCFLKOQTJRBBNT-UHFFFAOYSA-N	C27H32N6O3				lincs	LSM-21125;	;formula	C27H32N6O3
chebi:103664				N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		InChI=1S/C30H45N3O7S/c1-21-18-33(22(2)20-34)30(35)27-17-24(31-41(36,37)26-13-11-25(38-6)12-14-26)10-15-28(27)40-23(3)9-7-8-16-39-29(21)19-32(4)5/h10-15,17,21-23,29,31,34H,7-9,16,18-20H2,1-6H3/t21-,22+,23-,29-/m0/s1	C30H45N3O7S	IVNRRFOIDKKMKL-OJNHJINQSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C	591.761		chebi:24995		lincs	LSM-15008;	;formula	C30H45N3O7S
chebi:69726				Proliferin A		LOQRPHFDWNYUIW-PPTAVVGOSA-N	798.86920	InChI=1S/C42H54O15/c1-12-30(47)53-33-31-34(52-24(5)44)41-21-50-40(11,32(41)28(38(8,9)55-25(6)45)18-19-29(41)51-23(4)43)37(54-36(49)27-16-14-13-15-17-27)42(31,56-26(7)46)20-39(33,10)57-35(48)22(2)3/h13-19,22,28-29,31-34,37H,12,20-21H2,1-11H3/t28-,29+,31+,32-,33+,34+,37+,39+,40+,41+,42+/m0/s1	[H][C@]12[C@@H](OC(=O)CC)[C@@](C)(C[C@]1(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O)[C@@H]2OC(C)=O)OC(=O)C(C)C	C42H54O15		chebi:36054		pmid	21928782;	;formula	C42H54O15
chebi:49074				propan-3-olide		propan-3-olides	3-propanolides		chebi:49043		formula	
chebi:125433				LSM-36924		C30H46N4O15	CC1C(C(C(C(O1)OC2C(C(C(C(O2)CC(C3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O)O)NC(=O)C=CCC(C)C)NC(=O)C)O)O	DBOBJBKGUAJFQX-UHFFFAOYSA-N	InChI=1S/C30H46N4O15/c1-11(2)6-5-7-16(37)32-19-23(42)21(40)15(47-29(19)49-28-18(31-13(4)35)22(41)20(39)12(3)46-28)10-14(36)26-24(43)25(44)27(48-26)34-9-8-17(38)33-30(34)45/h5,7-9,11-12,14-15,18-29,36,39-44H,6,10H2,1-4H3,(H,31,35)(H,32,37)(H,33,38,45)	702.705				lincs	LSM-36924;	;formula	C30H46N4O15
chebi:133411				13,14-dihydro-15-keto-PGF1alpha (1-)		C20H35O5	FVPKMMQYALWZHV-AKHDSKFASA-M	O[C@@H]1[C@@H]([C@H]([C@H](O)C1)CCC(CCCCC)=O)CCCCCCC(=O)[O-]	InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-19,22-23H,2-14H2,1H3,(H,24,25)/p-1/t16-,17-,18+,19-/m1/s1	13,14-dihydro-15-oxo-prostaglandin F1alpha	355.490				pmid	17449869;	;formula	C20H35O5
chebi:109967				LSM-21394		452.547	InChI=1S/C25H32N4O4/c1-5-8-19-11-21-24(27-13-19)33-22(17(2)14-29(25(21)32)18(3)16-30)15-28(4)23(31)12-20-9-6-7-10-26-20/h5-11,13,17-18,22,30H,12,14-16H2,1-4H3/t17-,18+,22-/m0/s1	C25H32N4O4	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)CC3=CC=CC=N3)C)[C@H](C)CO	QZTHWNUUUJWOTB-SVMVAKDDSA-N		chebi:35618		lincs	LSM-21394;	;formula	C25H32N4O4
chebi:90967				12-ethyl-8-isobutyl-3-vinylbacteriochlorophyllide d(1-)		C36H37MgN4O3	598.010	InChI=1S/C36H40N4O3.Mg/c1-8-21-18(5)26-14-28-19(6)23(10-11-33(42)43)35(39-28)25-13-32(41)34-22(9-2)30(40-36(25)34)16-31-24(12-17(3)4)20(7)27(38-31)15-29(21)37-26;/h8,14-17,19,23H,1,9-13H2,2-7H3,(H3,37,38,39,40,41,42,43);/q;+2/p-3/t19-,23-;/m0./s1	{3-[(3S,4S)-9-ethenyl-18-ethyl-4,8,13-trimethyl-14-(2-methylpropyl)-20-oxophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(3-)}magnesate(1-)	OFLMPYMLTXUROB-ZWHLOQRUSA-K	C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC(C)C)C(=C2C)C=C	12-ethyl-8-isobutyl-3-vinyl-bacteriochlorophyllide d		chebi:35757		pmid	17586634;	;formula	C36H37MgN4O3;	;metacyc	CPD-18844
chebi:69196				brazilein		C16H12O5	MLWIYODOURBGPI-MRXNPFEDSA-N	C=12C(=CC(O)=CC1)OC[C@]3(C2=C4C(C3)=CC(=O)C(=C4)O)O	284.264	InChI=1S/C16H12O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,17,19-20H,6-7H2/t16-/m1/s1	(6aS)-3,6a,10-trihydroxy-6a,7-dihydrobenzo[b]indeno[1,2-d]pyran-9(6H)-one		chebi:33823	chebi:26878		pmid	17504570	23554834	25233024	16319518	25893688	25275506	24050687	23657435	23707804	24703330	26254246	16428078	23948132;	;formula	C16H12O5;	;reaxys	8071909
chebi:118252				1-[(2S,3S,6R)-6-[2-(4-cyclohexyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(3,4-dichlorophenyl)urea		InChI=1S/C23H31Cl2N5O3/c24-18-8-6-16(12-19(18)25)26-23(32)27-20-9-7-17(33-22(20)14-31)10-11-30-13-21(28-29-30)15-4-2-1-3-5-15/h6,8,12-13,15,17,20,22,31H,1-5,7,9-11,14H2,(H2,26,27,32)/t17-,20+,22-/m1/s1	C1CCC(CC1)C2=CN(N=N2)CC[C@H]3CC[C@@H]([C@H](O3)CO)NC(=O)NC4=CC(=C(C=C4)Cl)Cl	496.431	C23H31Cl2N5O3	UESSXGKYQCVSOE-PIPMEXSNSA-N				lincs	LSM-29701;	;formula	C23H31Cl2N5O3
chebi:18355		chebi:19594		2-hydroxypenta-2,4-dienoic acid		114.09934	2-hydroxy-2,4-pentadienoic acid	C5H6O3	HPD	VHTQQDXPNUTMNB-UHFFFAOYSA-N	2-hydroxypenta-2,4-dienoic acid	InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)	[H]C(C=C)=C(O)C(O)=O		chebi:79020	chebi:10283		pmid	16964968;	;formula	C5H6O3
chebi:104172				N-[2-(3-phenoxyphenoxy)ethyl]-N-prop-2-enyl-2-propen-1-amine		C20H23NO2	DKKHIPRRJVYCJS-UHFFFAOYSA-N	InChI=1S/C20H23NO2/c1-3-13-21(14-4-2)15-16-22-19-11-8-12-20(17-19)23-18-9-6-5-7-10-18/h3-12,17H,1-2,13-16H2	C=CCN(CCOC1=CC=CC(=C1)OC2=CC=CC=C2)CC=C	309.403		chebi:35618		lincs	LSM-15536;	;formula	C20H23NO2
chebi:121650				4-methyl-3-phenyl-1H-pyrazole-5-carbohydrazide		C11H12N4O	InChI=1S/C11H12N4O/c1-7-9(8-5-3-2-4-6-8)14-15-10(7)11(16)13-12/h2-6H,12H2,1H3,(H,13,16)(H,14,15)	CC1=C(NN=C1C2=CC=CC=C2)C(=O)NN	KDLBGTXYFXKNLL-UHFFFAOYSA-N	216.240				lincs	LSM-33093;	;formula	C11H12N4O
chebi:96726				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methyl-1-piperazinyl)benzamide		C28H43N7O4	541.687	InChI=1S/C28H43N7O4/c1-21-17-34(22(2)19-36)27(37)6-5-11-35-25(16-29-30-35)20-39-26(21)18-32(4)28(38)23-7-9-24(10-8-23)33-14-12-31(3)13-15-33/h7-10,16,21-22,26,36H,5-6,11-15,17-20H2,1-4H3/t21-,22-,26-/m0/s1	MSGDIDWYZNYHQU-MCEYFSPLSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=C(C=C3)N4CCN(CC4)C)[C@@H](C)CO		chebi:24995		lincs	LSM-8105;	;formula	C28H43N7O4
chebi:65408				andrographolide		InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1	[H][C@]12CCC(=C)[C@@H](C\\C=C3/[C@H](O)COC3=O)[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	350.44920	(1R-(1-alpha(E(S)),4abeta,5alpha,6alpha,8aalpha))-3-(2-(decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethylidene)dihydro-4-hydroxy-2(3H)-furanone	C20H30O5	3-(2-(decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenenaphthyl)ethylidene)dihydro-4-hydroxyfuran-2(3H)-one	3alpha,14,15,18-tetrahydroxy-5b,9bH,10a-labda-8(20),12-dien-16-oic acid gamma-Lactone	BOJKULTULYSRAS-OTESTREVSA-N	(3E,4S)-4-hydroxy-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]ethylidene}dihydrofuran-2(3H)-one		chebi:37581	chebi:15734	chebi:35681		wikipedia	Andrographolide;	;kegg	C20214;	;formula	C20H30O5;	;cas	5508-58-7;	;patent	EP2411004	CN102397273;	;pmid	22026410	15894448	22858223	19110075	18464090	22512591;	;reaxys	5609598
chebi:75033		chebi:7987		peonidin chloride		Peonidin	3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium chloride	[Cl-].COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O	C16H13ClO6	336.72400	OGBSHLKSHNAPEW-UHFFFAOYSA-N	3,4',5,7-tetrahydroxy-3'-methoxyflavylium chloride	3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride	InChI=1S/C16H12O6.ClH/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16;/h2-7H,1H3,(H3-,17,18,19,20);1H				wikipedia	Peonidin;	;kegg	C08726;	;hmdb	HMDB05797;	;formula	C16H13ClO6;	;cas	134-01-0;	;pmid	23419638	23419068;	;reaxys	3924296
chebi:10553				epi-Tulipinolide diepoxide		CC(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	epi-Tulipinolide diepoxide	C17H22O6	322.354	WVJZWGBZQIZLSZ-KLGRDHRDSA-N	InChI=1S/C17H22O6/c1-8-12-10(20-9(2)18)7-17(4)11(22-17)5-6-16(3)14(23-16)13(12)21-15(8)19/h10-14H,1,5-7H2,2-4H3/t10-,11-,12-,13+,14-,16-,17-/m1/s1		chebi:37581		cas	39815-40-2;	;kegg	C09568;	;knapsack	C00003380;	;formula	C17H22O6
chebi:10135				[6]-Gingerdione		C17H24O4	CCCCCC(=O)CC(=O)CCc1ccc(O)c(OC)c1	292.371	[6]-Gingerdione	KMNVXQHNIWUUSE-UHFFFAOYSA-N	InChI=1S/C17H24O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,20H,3-7,9,12H2,1-2H3		chebi:67265	chebi:25235		cas	61871-71-4;	;kegg	C10459;	;knapsack	C00002746;	;formula	C17H24O4
chebi:85163				palonosetron(1+)		C19H25N2O	palonosetron cation	(3S)-3-[(3aS)-1-oxo-3a,4,5,6-tetrahydro-1H-benzo[de]isoquinolin-2(3H)-yl]-1-azabicyclo[2.2.2]octan-1-ium	InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/p+1/t15-,17-/m1/s1	O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]1C[NH+]2CCC1CC2	CPZBLNMUGSZIPR-NVXWUHKLSA-O	297.41410				formula	C19H25N2O
chebi:114527				2-(3-cyano-4,5,6-trimethyl-1H-pyridin-2-ylidene)propanedinitrile		C12H10N4	KDIQWDOHXRBUBC-UHFFFAOYSA-N	InChI=1S/C12H10N4/c1-7-8(2)11(6-15)12(16-9(7)3)10(4-13)5-14/h16H,1-3H3	CC1=C(NC(=C(C#N)C#N)C(=C1C)C#N)C	210.235				lincs	LSM-25988;	;formula	C12H10N4
chebi:109676				2-(1-adamantyl)-4-chloro-5-[(4-fluorophenyl)methylamino]-3-pyridazinone		C21H23ClFN3O	C1C2CC3(CC1CC(C3)C2)N4C(=O)C(=C(C=N4)NCC5=CC=C(C=C5)F)Cl	ANRSIGUDHUBZOA-UHFFFAOYSA-N	InChI=1S/C21H23ClFN3O/c22-19-18(24-11-13-1-3-17(23)4-2-13)12-25-26(20(19)27)21-8-14-5-15(9-21)7-16(6-14)10-21/h1-4,12,14-16,24H,5-11H2	387.879				lincs	LSM-21104;	;formula	C21H23ClFN3O
chebi:2382				acerosin		5,7,3'-trihydroxy-6,8,4'-trimethoxyflavone	360.31484	InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3	BTMNGQCCCWTUQH-UHFFFAOYSA-N	COc1ccc(cc1O)-c1cc(=O)c2c(O)c(OC)c(O)c(OC)c2o1	C18H16O8	Acerosin	5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4H-chromen-4-one		chebi:27124		beilstein	1406179;	;kegg	C09982;	;hmdb	HMDB30812;	;formula	C18H16O8;	;lipid_maps_instance	LMPK12111473;	;cas	15835-74-2;	;reaxys	1406179;	;knapsack	C00003930;	;pmid	11198823
chebi:50602		chebi:14870	chebi:8370		precorrin-2		C42H48N4O16	Precorrin 2	OQIIYZQTTMKFAU-ZNLOQLQNSA-N	InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1	C[C@]1(CC(O)=O)[C@H](CCC(O)=O)\\C2=C\\c3[nH]c(Cc4[nH]c(\\C=C5/N=C(/C=C1\\N2)[C@@H](CCC(O)=O)[C@]5(C)CC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CCC(O)=O)c3CC(O)=O	Dihydrosirohydrochlorin	864.84770	15,23-Dihydrosirohydrochlorin	3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid		chebi:26228		cas	82542-92-5;	;kegg	C02463;	;knapsack	C00007375;	;formula	864.84770	C42H48N4O16
chebi:123161				(4-methoxyphenyl)-(3-methyl-2-propyl-4-imidazolyl)methanone		CCCC1=NC=C(N1C)C(=O)C2=CC=C(C=C2)OC	C15H18N2O2	XBWPIZLRRZNKAD-UHFFFAOYSA-N	258.316	InChI=1S/C15H18N2O2/c1-4-5-14-16-10-13(17(14)2)15(18)11-6-8-12(19-3)9-7-11/h6-10H,4-5H2,1-3H3		chebi:76224		lincs	LSM-34603;	;formula	C15H18N2O2
chebi:128743				4-(dimethylamino)-N-[(3R,9R,10S)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		633.863	C34H59N5O6	InChI=1S/C34H59N5O6/c1-25-22-39(26(2)24-40)34(43)29-21-28(35-32(41)14-11-18-36(4)5)16-17-30(29)45-27(3)13-9-10-20-44-31(25)23-38(8)33(42)15-12-19-37(6)7/h16-17,21,25-27,31,40H,9-15,18-20,22-24H2,1-8H3,(H,35,41)/t25-,26+,27+,31-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	CQAPGXQILCXECR-QUULSXEQSA-N		chebi:24995		lincs	LSM-40297;	;formula	C34H59N5O6
chebi:90313				gamma-hydroxyorcein		C=12C=C(C(=C(C1N=C3C(O2)=CC(C(=C3C)C4=C(C=C(C=C4O)O)C)=O)C)C=5C(=CC(=CC5C)O)O)O	VFUZPBURTIYOPG-UHFFFAOYSA-N	485.486	InChI=1S/C28H23NO7/c1-11-5-15(30)7-17(32)23(11)25-13(3)27-21(9-19(25)34)36-22-10-20(35)26(14(4)28(22)29-27)24-12(2)6-16(31)8-18(24)33/h5-10,30-34H,1-4H3	C28H23NO7	trans-2,8-bis(2,4-dihydroxy-6-methylphenyl)-7-hydroxy-1,9-dimethyl-3H-phenoxazin-3-one		chebi:3992		formula	C28H23NO7
chebi:22702				benzamides				chebi:22645		formula	
chebi:119690				1-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		C30H37N3O7S	ZMKYSZODYJXXSG-PHVLTXCSSA-N	InChI=1S/C30H37N3O7S/c1-20-17-33(21(2)19-34)41(36,37)29-14-13-22(25-11-6-7-12-26(25)39-5)15-27(29)40-28(20)18-32(3)30(35)31-23-9-8-10-24(16-23)38-4/h6-16,20-21,28,34H,17-19H2,1-5H3,(H,31,35)/t20-,21+,28-/m1/s1	583.698	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@@H](C)CO				lincs	LSM-31135;	;formula	C30H37N3O7S
chebi:39273				1,3-diphenoxybenzene		1,1'-[1,3-phenylenebis(oxy)]dibenzene	m-diphenyloxybenzene	m-phenoxyphenoxybenzene	JTNRGGLCSLZOOQ-UHFFFAOYSA-N	262.30256	1,3-diphenoxybenzene	InChI=1S/C18H14O2/c1-3-8-15(9-4-1)19-17-12-7-13-18(14-17)20-16-10-5-2-6-11-16/h1-14H	O(c1ccccc1)c1cccc(Oc2ccccc2)c1	m-diphenoxybenzene	C18H14O2		chebi:39272		cas	3379-38-2;	;beilstein	2054179;	;gmelin	916723;	;formula	C18H14O2
chebi:70824				m-hydroxyhippuric acid		2-[(3-hydroxyphenyl)formamido]acetic acid	XDOFWFNMYJRHEW-UHFFFAOYSA-N	OC(=O)CNC(=O)c1cccc(O)c1	195.17210	InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)	C9H9NO4	3-hydroxybenzoylglycine	N-(3-hydroxybenzoyl)glycine	[(3-hydroxybenzoyl)amino]acetic acid	3-hydroxyhippuric acid		chebi:16180		pdbechem	3XH;	;hmdb	HMDB06116;	;formula	C9H9NO4;	;cas	1637-75-8;	;drugbank	DB07069;	;reaxys	2110259;	;pmid	22770225	13295242	22372405
chebi:102158				LSM-13517		DVGPQCDULGSEFB-QWTJTPASSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H](C4=CC=CC=C4)OC)[C@@H](C)CO	InChI=1S/C32H38N2O5/c1-22-18-34(23(2)20-35)31(36)28-17-11-10-16-27(28)26-15-9-8-14-25(26)21-39-29(22)19-33(3)32(37)30(38-4)24-12-6-5-7-13-24/h5-17,22-23,29-30,35H,18-21H2,1-4H3/t22-,23-,29+,30+/m0/s1	530.656	C32H38N2O5		chebi:22160		lincs	LSM-13517;	;formula	C32H38N2O5
chebi:128112				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		629.768	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	C35H39N3O6S	MURCZWOVERITEN-WAWDLJLISA-N	InChI=1S/C35H39N3O6S/c1-25-21-38(26(2)24-39)35(40)32-20-28(36-45(41,42)31-12-8-5-9-13-31)16-19-33(32)44-34(25)23-37(3)22-27-14-17-30(18-15-27)43-29-10-6-4-7-11-29/h4-20,25-26,34,36,39H,21-24H2,1-3H3/t25-,26-,34-/m1/s1		chebi:35618		lincs	LSM-39668;	;formula	C35H39N3O6S
chebi:117760				4-(dimethylamino)-N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		548.759	C30H52N4O5	FCDOAUZTELHSSL-HXFQDRMMSA-N	InChI=1S/C30H52N4O5/c1-22-19-34(23(2)21-35)30(37)26-18-25(32(6)7)14-15-27(26)39-24(3)12-9-10-17-38-28(22)20-33(8)29(36)13-11-16-31(4)5/h14-15,18,22-24,28,35H,9-13,16-17,19-21H2,1-8H3/t22-,23-,24-,28+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C		chebi:24995		lincs	LSM-29209;	;formula	C30H52N4O5
chebi:88216				Sudan black B		Solvent black 3	C1=C(C2=C(C(=C1)N=NC3=C4C5=C(C=C3)NC(NC5=CC=C4)(C)C)C=CC=C2)N=NC6=CC=CC=C6	YCUVUDODLRLVIC-UHFFFAOYSA-N	C29H24N6	C.I. Solvent Black 3	Fast Black HB	456.542	2,3-Dihydro-2,2-dimethyl-6-((4-(phenylazo)-1-naphthalenyl)azo)-1H-pyrimidine	2,2-dimethyl-6-{[4-(phenyldiazenyl)naphthalen-1-yl]diazenyl}-2,3-dihydro-1H-perimidine	C.I. 26150	InChI=1S/C29H24N6/c1-29(2)30-26-14-8-13-22-25(17-18-27(31-29)28(22)26)35-34-24-16-15-23(20-11-6-7-12-21(20)24)33-32-19-9-4-3-5-10-19/h3-18,30-31H,1-2H3	Fat black HB				wikipedia	Sudan_Black_B;	;cas	4197-25-5;	;reaxys	723248;	;formula	C29H24N6;	;pmid	26264601	12530969	25732579
chebi:66983				N-(2-hydroxydocosanoyl)eicosasphinganine		N-[(2S,3R)-1,3-dihydroxyicosan-2-yl]-2-hydroxydocosanamide	C42H85NO4	InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h39-41,44-46H,3-38H2,1-2H3,(H,43,47)/t39-,40+,41?/m0/s1	668.12860	Cer(d20:0/22:0(2OH))	VQGIOEJMVGOMJI-MOKHYRRWSA-N	N-(2-hydroxydocosanoyl)icosasphinganine	DHC-B' 20:0/22:0	N-(2-hydroxydocosanoyl)-C20-sphinganine	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC		chebi:71984		formula	C42H85NO4;	;lipid_maps_instance	LMSP02020038
chebi:125464				(9bS)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione		344.316	CC1=C(C(=C2C(=C1O)[C@]3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O	CUCUKLJLRRAKFN-KKIBXBACSA-N	C18H16O7	InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3/t11?,18-/m1/s1		chebi:22187		lincs	LSM-36956;	;formula	C18H16O7
chebi:64298				(-)-bornyl diphosphate		(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl trihydrogen diphosphate	VZPAJODTZAAANV-QXFUBDJGSA-N	InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/t7-,8+,10+/m0/s1	314.20910	CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OP(O)(=O)OP(O)(O)=O	(-)-bornyl pyrophosphate	C10H20O7P2		chebi:25412		pmid	4084562	3759972	3997807;	;formula	C10H20O7P2;	;reaxys	8858542
chebi:105965				4-(2,5-dimethylphenyl)-6-[[(4-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester		407.506	InChI=1S/C24H29N3O3/c1-5-30-23(28)21-20(14-25-13-18-10-7-15(2)8-11-18)26-24(29)27-22(21)19-12-16(3)6-9-17(19)4/h6-12,22,25H,5,13-14H2,1-4H3,(H2,26,27,29)	C24H29N3O3	IIWDWNYHEGFJHI-UHFFFAOYSA-N	CCOC(=O)C1=C(NC(=O)NC1C2=C(C=CC(=C2)C)C)CNCC3=CC=C(C=C3)C		chebi:78574		lincs	LSM-17326;	;formula	C24H29N3O3
chebi:32338				dTDP-beta-D-oliose		dTDP-2,6-dideoxy-D-galactose	GLUZBIYLBPDBPE-DKYFYASOSA-N	InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,10-,11-,12-,13-,14+/m1/s1	C[C@H]1O[C@@H](C[C@@H](O)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	C16H26N2O14P2	532.331	dTDP-beta-D-oliose				kegg	C12446;	;formula	C16H26N2O14P2
chebi:70978				primulagenin A		(3beta,16alpha)-olean-12-ene-3,16,28-triol	InChI=1S/C30H50O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22+,23-,24+,27-,28+,29+,30+/m0/s1	YHGVYECWZWIVJC-TVZJSHMMSA-N	3beta,16alpha,28-trihydroxy-12-oleanene	[H][C@@]12CC(C)(C)CC[C@]1(CO)[C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C	458.71620	C30H50O3				reaxys	2065649;	;pmid	21928797;	;formula	C30H50O3;	;cba	327739
chebi:123950				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		C24H31Cl2N3O5S	InChI=1S/C24H31Cl2N3O5S/c1-15-11-29(16(2)14-30)24(31)19-10-18(27-35(4,32)33)6-8-22(19)34-23(15)13-28(3)12-17-5-7-20(25)21(26)9-17/h5-10,15-16,23,27,30H,11-14H2,1-4H3/t15-,16-,23+/m0/s1	544.493	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	NAVYBLYKXLXMDF-PBPSECFOSA-N		chebi:35358		lincs	LSM-35392;	;formula	C24H31Cl2N3O5S
chebi:105591				1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)thiourea		InChI=1S/C24H22F2N4S/c1-16-21(22-14-19(26)4-7-23(22)28-16)10-13-30(15-17-8-11-27-12-9-17)24(31)29-20-5-2-18(25)3-6-20/h2-9,11-12,14,28H,10,13,15H2,1H3,(H,29,31)	NEMUUGPTBADCGF-UHFFFAOYSA-N	C24H22F2N4S	436.522	CC1=C(C2=C(N1)C=CC(=C2)F)CCN(CC3=CC=NC=C3)C(=S)NC4=CC=C(C=C4)F				lincs	LSM-16954;	;formula	C24H22F2N4S
chebi:84301				7-(2-amino-2-carboxyethyl)-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid		InChI=1S/C12H12N2O5S/c13-6(11(16)17)1-5-2-8(15)10-9(3-5)20-4-7(14-10)12(18)19/h2-3,6,15H,1,4,13H2,(H,16,17)(H,18,19)	296.29900	7-(2-amino-2-carboxyethyl)-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid	MYILHSJZODALKH-UHFFFAOYSA-N	C12H12N2O5S	NC(Cc1cc(O)c2N=C(CSc2c1)C(O)=O)C(O)=O		chebi:35692	chebi:83925		reaxys	9001365;	;formula	C12H12N2O5S;	;pmid	18435615
chebi:94509				[(8S,9R,10S,13R,14R,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate		C24H32O4	384.509	InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m0/s1	RQZAXGRLVPAYTJ-CNILUYSSSA-N	CC1=C[C@H]2[C@@H](CC[C@@]3([C@@H]2CC[C@]3(C(=O)C)OC(=O)C)C)[C@]4(C1=CC(=O)CC4)C				lincs	LSM-5299;	;formula	C24H32O4
chebi:82372				Tetranitromethane		196.03270	NYTOUQBROMCLBJ-UHFFFAOYSA-N	[O-][N+](=O)C([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O	InChI=1S/CN4O8/c6-2(7)1(3(8)9,4(10)11)5(12)13	CN4O8				cas	509-14-8;	;kegg	C19300;	;formula	CN4O8
chebi:133690				gamma-Glu-Met(1-)		RQNSKRXMANOPQY-BQBZGAKWSA-M	C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CCSC)[O-]	C10H17N2O5S	L-gamma-Glu-L-Met(1-)	L-gamma-glutamyl-L-methioninate	gamma-glutamylmethioninate	(2S)-2-azaniumyl-5-{[(1S)-1-carboxylato-3-(methylsulfanyl)propyl]amino}-5-oxopentanoate	InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/p-1/t6-,7-/m0/s1	277.319				formula	C10H17N2O5S
chebi:102525				N(6)-carbamoylmethyladenine		N(2)-1H-purin-6-ylglycinamide	C7H8N6O	192.178	WIFHSKZDPZUSLN-UHFFFAOYSA-N	2-(9H-purin-6-ylamino)acetamide	C=12C(=NC=NC1NCC(=O)N)NC=N2	InChI=1S/C7H8N6O/c8-4(14)1-9-6-5-7(11-2-10-5)13-3-12-6/h2-3H,1H2,(H2,8,14)(H2,9,10,11,12,13)		chebi:29347	chebi:22475		pmid	22817898;	;formula	C7H8N6O
chebi:71262				(3beta,16alpha)-13,28-epoxyoleanane-3,16,30-triol		InChI=1S/C30H50O4/c1-24(2)19-7-11-27(5)20(26(19,4)10-9-22(24)32)8-12-30-21-15-25(3,17-31)13-14-29(21,18-34-30)23(33)16-28(27,30)6/h19-23,31-33H,7-18H2,1-6H3/t19-,20+,21+,22-,23+,25-,26-,27+,28-,29+,30-/m0/s1	AAXANNQJCBNQMB-GFRLSDCRSA-N	C30H50O4	(3beta,16alpha)-13,28-epoxyoleanane-3,16,30-triol	474.71560	[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CC[C@](C)(CO)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O)C2(C)C		chebi:37407		formula	C30H50O4
chebi:63154				N-acetyl-beta-D-mannosamine		OVRNDRQMDRJTHS-OZRXBMAMSA-N	CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	2-acetamido-2-deoxy-beta-D-mannopyranose	InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8-/m1/s1	N-acetyl-beta-mannosamine	221.20780	beta-ManNAc	C8H15NO6		chebi:63153		pmid	8154046	15280054	15936003;	;wikipedia	N-acetylmannosamine;	;reaxys	1346524;	;formula	C8H15NO6;	;metacyc	N-ACETYL-D-MANNOSAMINE
chebi:120123				2-[(2S,5S,6S)-5-[[anilino(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetic acid		InChI=1S/C15H20N2O5/c18-9-13-12(7-6-11(22-13)8-14(19)20)17-15(21)16-10-4-2-1-3-5-10/h1-5,11-13,18H,6-9H2,(H,19,20)(H2,16,17,21)/t11-,12-,13+/m0/s1	BUQXSKBONOCLOA-RWMBFGLXSA-N	308.330	C1C[C@@H]([C@H](O[C@@H]1CC(=O)O)CO)NC(=O)NC2=CC=CC=C2	C15H20N2O5				lincs	LSM-31566;	;formula	C15H20N2O5
chebi:111867				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		WEHQYIDEIBHSFW-NXMSCROESA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CN=CC=C3	InChI=1S/C26H34N4O5/c1-17-14-30(25(32)11-20-7-6-10-27-13-20)18(2)16-35-23-12-21(28-19(3)31)8-9-22(23)26(33)29(4)15-24(17)34-5/h6-10,12-13,17-18,24H,11,14-16H2,1-5H3,(H,28,31)/t17-,18+,24-/m1/s1	482.573	C26H34N4O5		chebi:24995		lincs	LSM-23280;	;formula	C26H34N4O5
chebi:75606				hydroxamic acid ester		RCONHOR'	hydroxamic acid esters	[*]C(=O)NO[*]	hydroxamate ester	CHNO2R2	RC(O)NHOR'	hydroxamate esters	59.02410		chebi:37622		formula	CHNO2R2
chebi:95821				N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-pyridinecarboxamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@@H]1CN(C)C(=O)C3=CC=NC=C3)[C@@H](C)CO	499.624	C26H33N3O5S	YTUJKVHLLCOJEP-MZLICYQSSA-N	InChI=1S/C26H33N3O5S/c1-18(2)6-7-21-8-9-25-23(14-21)34-24(16-28(5)26(31)22-10-12-27-13-11-22)19(3)15-29(20(4)17-30)35(25,32)33/h8-14,18-20,24,30H,15-17H2,1-5H3/t19-,20-,24+/m0/s1		chebi:25529		lincs	LSM-7200;	;formula	C26H33N3O5S
chebi:122947				2-[(1R,3R,4aR,9aS)-6-[(2-cyclopropyl-1-oxoethyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		InChI=1S/C19H23NO6/c21-9-16-19-14(7-12(25-16)8-18(23)24)13-6-11(3-4-15(13)26-19)20-17(22)5-10-1-2-10/h3-4,6,10,12,14,16,19,21H,1-2,5,7-9H2,(H,20,22)(H,23,24)/t12-,14-,16-,19+/m1/s1	C19H23NO6	361.390	WISUKBIGDPLILZ-QNDNMDDASA-N	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)O				lincs	LSM-34390;	;formula	C19H23NO6
chebi:6928				Microlenin		InChI=1S/C29H34O7/c1-12-7-19-23(24(32)27(4)17(12)5-6-20(27)30)29(26(34)36-19)10-15-9-21(31)28(29)11-16-14(3)25(33)35-18(16)8-13(2)22(15)28/h5-6,12-13,15-19,22-24,32H,3,7-11H2,1-2,4H3/t12-,13-,15?,16-,17+,18-,19-,22-,23-,24+,27+,28-,29-/m1/s1	494.577	Microlenin	C[C@@H]1C[C@H]2OC(=O)[C@@]3(C[C@H]4CC(=O)[C@@]33C[C@H]5[C@@H](C[C@@H](C)[C@H]43)OC(=O)C5=C)[C@H]2[C@H](O)[C@@]2(C)[C@H]1C=CC2=O	C29H34O7	DYQPBOQOSSSYTE-YRZOVCRWSA-N				cas	60622-41-5;	;kegg	C09510;	;knapsack	C00003331;	;formula	C29H34O7
chebi:82075				Metsulfovax		232.30100	UDSJPFPDKCMYBD-UHFFFAOYSA-N	C12H12N2OS	Cc1nc(C)c(s1)C(=O)Nc1ccccc1	InChI=1S/C12H12N2OS/c1-8-11(16-9(2)13-8)12(15)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,14,15)		chebi:13248		cas	21452-18-6;	;kegg	C18934;	;formula	C12H12N2OS
chebi:94221				LSM-4844		392.516	InChI=1S/C23H24N2O2S/c1-4-16-20(13-8-6-5-7-9-13)24-23(28-16)25-21(26)18-14-10-11-15(17(14)12(2)3)19(18)22(25)27/h5-9,14-15,18-19H,4,10-11H2,1-3H3	CCC1=C(N=C(S1)N2C(=O)C3C4CCC(C3C2=O)C4=C(C)C)C5=CC=CC=C5	C23H24N2O2S	SJECLOIEXPEKND-UHFFFAOYSA-N				lincs	LSM-4844;	;formula	C23H24N2O2S
chebi:116661				(2R,3R,3aS,9bS)-7-(1-cyclohexenyl)-1-[2-(dimethylamino)-1-oxoethyl]-3-(hydroxymethyl)-6-oxo-N-(2-thiazolyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		ZANSJMBDKCDFCX-RPHTVSPISA-N	InChI=1S/C25H31N5O4S/c1-28(2)13-20(32)30-21-17(18(14-31)22(30)23(33)27-25-26-10-11-35-25)12-29-19(21)9-8-16(24(29)34)15-6-4-3-5-7-15/h6,8-11,17-18,21-22,31H,3-5,7,12-14H2,1-2H3,(H,26,27,33)/t17-,18-,21+,22-/m1/s1	497.612	CN(C)CC(=O)N1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CCCCC4)[C@H]([C@@H]1C(=O)NC5=NC=CS5)CO	C25H31N5O4S		chebi:22475		lincs	LSM-28116;	;formula	C25H31N5O4S
chebi:85507				GDP-alpha-D-mannuronic acid		619.32460	guanosine diphosphate-alpha-D-mannuronic acid	guanosine 5'-diphosphate-alpha-D-mannuronic acid	guanosine 5'-[3-(alpha-D-mannopyranosyluronic acid) dihydrogen diphosphate]	GDP-D-mannuronic acid	InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/t3-,5-,6+,7+,8-,9+,10+,13-,15-/m1/s1	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C(O)=O)[C@@H](O)[C@H]1O	DNBSDUDYNPJVCN-ZXTXFPBHSA-N	C16H23N5O17P2		chebi:21161		pdbechem	GDX;	;kegg	C00976;	;formula	C16H23N5O17P2
chebi:84686				aminoacyl oligopeptide		aminoacyl oligopeptides		chebi:25676		
chebi:99930				LSM-11309		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C#N)[C@@H](C)CO	InChI=1S/C30H33N3O5S/c1-21-17-33(22(2)19-34)30(35)28-14-7-6-13-27(28)26-12-5-4-10-24(26)20-38-29(21)18-32(3)39(36,37)25-11-8-9-23(15-25)16-31/h4-15,21-22,29,34H,17-20H2,1-3H3/t21-,22+,29-/m1/s1	RWOMJVAVZPFCIF-UETOGOEVSA-N	C30H33N3O5S	547.667		chebi:35358		lincs	LSM-11309;	;formula	C30H33N3O5S
chebi:73129				tazarotenic acid		6-((3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl)-3-pyridinecarboxylic acid	323.40900	AGN 190299	6-(2-(4,4-dimethylthiochroman-6-yl)ethynyl)nicotinic acid	C19H17NO2S	IQIBKLWBVJPOQO-UHFFFAOYSA-N	CC1(C)CCSc2ccc(cc12)C#Cc1ccc(cn1)C(O)=O	Agn 190299	AGN-190299	InChI=1S/C19H17NO2S/c1-19(2)9-10-23-17-8-4-13(11-16(17)19)3-6-15-7-5-14(12-20-15)18(21)22/h4-5,7-8,11-12H,9-10H2,1-2H3,(H,21,22)	6-[(4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran-6-yl)ethynyl]nicotinic acid		chebi:25384		cas	118292-41-4;	;patent	WO2006022964	US2006020037;	;reaxys	9718318;	;formula	C19H17NO2S;	;pmid	12642475	11807455	7981424
chebi:34317				3,3',4,4',5-pentachlorobiphenyl		REHONNLQRWTIFF-UHFFFAOYSA-N	3,3',4,4',5-Pentachlorobiphenyl	3,4,5,3',4'-Pentachlorobiphenyl	InChI=1S/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H	Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1	3,3',4,4',5-pentachloro-1,1'-biphenyl	PCB 126	C12H5Cl5	3,4,5,3',4'-Penta coplanar polychlorinated biphenyl	3,4,3',4',5'-Pentachlorobiphenyl	326.43160		chebi:36721	chebi:27096		cas	57465-28-8;	;kegg	C14573;	;formula	C12H5Cl5
chebi:92637				2-(3,4-dichloroanilino)-6-nitro-4-oxo-N-prop-2-enyl-1H-quinazoline-8-carboxamide		C18H13Cl2N5O4	VUBILPOZTRGZJK-UHFFFAOYSA-N	C=CCNC(=O)C1=C2C(=CC(=C1)[N+](=O)[O-])C(=O)N=C(N2)NC3=CC(=C(C=C3)Cl)Cl	InChI=1S/C18H13Cl2N5O4/c1-2-5-21-16(26)11-7-10(25(28)29)8-12-15(11)23-18(24-17(12)27)22-9-3-4-13(19)14(20)6-9/h2-4,6-8H,1,5H2,(H,21,26)(H2,22,23,24,27)	434.233				lincs	LSM-2796;	;formula	C18H13Cl2N5O4
chebi:111103				1-(4-fluorophenyl)-3-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C29H41FN4O5	544.659	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC	InChI=1S/C29H41FN4O5/c1-19-17-34(20(2)18-35)28(36)25-15-24(33-29(37)32-23-10-8-22(30)9-11-23)12-13-26(25)39-21(3)7-5-6-14-38-27(19)16-31-4/h8-13,15,19-21,27,31,35H,5-7,14,16-18H2,1-4H3,(H2,32,33,37)/t19-,20-,21-,27+/m0/s1	QNMRQELCDYNENZ-MSZUUUALSA-N		chebi:24995		lincs	LSM-22546;	;formula	C29H41FN4O5
chebi:120392				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3-oxanyl]cyclobutanecarboxamide		InChI=1S/C21H30N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,14,16-19,24H,5,8-13H2,1H3,(H,22,25)(H,23,26)/t14-,17-,18-,19-/m0/s1	C21H30N2O4	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3CCC3	374.475	PHXITHQOKRDDQC-QZHFEQFPSA-N				lincs	LSM-31835;	;formula	C21H30N2O4
chebi:32410				trans-parinaric acid		CC\\C=C\\C=C\\C=C\\C=C\\CCCCCCCC(O)=O	(E,E,E,E)-octadeca-9,11,13,15-tetraenoic acid	IJTNSXPMYKJZPR-BYFNFPHLSA-N	beta-parinaric acid	octadeca-9t,11t,13t,15t-tetraenoic acid	all-trans-octadeca-9,11,13,15-tetraenoic acid	276.41372	InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3+,6-5+,8-7+,10-9+	all-trans-parinaric acid	(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoic acid	Octadeca-9t,11t,13t,15t-tetraensaeure	all-trans-9,11,13,15-octadecatetraenoic acid	C18H28O2		chebi:32408		beilstein	1726557;	;pmid	7756560	8298048;	;reaxys	1726557;	;formula	C18H28O2;	;lipid_maps_instance	LMFA01030171
chebi:27603		chebi:6588	chebi:815	chebi:11370	chebi:19201		1(F)-alpha-D-galactosylraffinose		BNOGJEJAYILSFT-XNSRJBNMSA-N	OC[C@H]1O[C@@](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-4-9-12(30)16(34)19(37)23(43-9)45-24(20(38)13(31)8(3-27)44-24)5-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1	alpha-D-galactopyranosyl-(1->1)-beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside	Lychnose	1F-alpha-D-galactosylraffinose	1F-alpha-D-Galactosylraffinose	666.57770	C24H42O21				kegg	C08242	G01504;	;formula	C24H42O21;	;cas	512-65-2;	;reaxys	74226;	;knapsack	C00001139;	;pmid	24253101	18855444	16997290	20452631
chebi:17530		chebi:21238	chebi:6190	chebi:13081		L-arogenic acid		L-Arogenic acid	alpha-Amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoic acid	N[C@@H](CC1(C=CC(O)C=C1)C(O)=O)C(O)=O	227.21396	MIEILDYWGANZNH-DSQUFTABSA-N	Pretyrosine	C10H13NO5	InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/t6?,7-,10?/m0/s1	L-Arogenate	1-[(2S)-2-amino-2-carboxyethyl]-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid		chebi:21239		beilstein	4458841;	;cas	53078-86-7;	;kegg	C00826;	;knapsack	C00007338;	;formula	C10H13NO5
chebi:98135				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		454.516	InChI=1S/C25H30N2O6/c1-15(16-6-4-3-5-7-16)26-23(29)12-18-11-20-19-10-17(27-24(30)14-31-2)8-9-21(19)33-25(20)22(13-28)32-18/h3-10,15,18,20,22,25,28H,11-14H2,1-2H3,(H,26,29)(H,27,30)/t15-,18+,20-,22-,25+/m0/s1	C25H30N2O6	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)COC	ALLGXHRZPBERLG-GNSKSMBTSA-N				lincs	LSM-9514;	;formula	C25H30N2O6
chebi:34316				3'-O-(4-Benzoyl)benzoyl ATP		715.394	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](OC(=O)c2ccc(cc2)C(=O)c2ccccc2)[C@H]1O	3'-O-(4-Benzoyl)benzoyl ATP	AWJJLYZBWRIBCZ-UGTJMOTHSA-N	InChI=1S/C24H24N5O15P3/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(31)20(16(41-23)10-40-46(36,37)44-47(38,39)43-45(33,34)35)42-24(32)15-8-6-14(7-9-15)18(30)13-4-2-1-3-5-13/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35)/t16-,19-,20-,23-/m1/s1	C24H24N5O15P3	BzATP		chebi:26398		cas	81790-82-1;	;kegg	C13744;	;formula	C24H24N5O15P3
chebi:87561				(3S)-3-hydroxyoctadecanoyl-CoA(4-)		[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	1045.966	(3S)-3-hydroxystearoyl-CoA(4-)	WZMAIEGYXCOYSH-SFKGBVSGSA-J	C39H66N7O18P3S	(3S)-hydroxyoctadecanoyl-CoA	(3S)-3-hydroxyoctadecanoyl-coenzyme A(4-)	InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t27-,28+,32+,33+,34-,38+/m0/s1	(3S)-3-hydroxystearoyl-coenzyme A(4-)		chebi:83139	chebi:65102		formula	C39H66N7O18P3S
chebi:17791		chebi:14678	chebi:25624	chebi:7717		obtusifoliol		InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24?,27+,28+,29-,30+/m1/s1	4alpha,14-dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-ol	obtusifoliol	4alpha,14alpha-Dimethyl-24-methylene-5alpha-cholesta-8-en-3beta-ol	Obtusifoliol	4alpha,14alpha-Dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-ol	MMNYKQIDRZNIKT-YLANKJTKSA-N	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3	C30H50O	426.71740		chebi:35348		cas	16910-32-0;	;kegg	C01943;	;knapsack	C00007368;	;formula	C30H50O
chebi:110163				LSM-21590		392.402	GFERNZCCTZEIET-UHFFFAOYSA-N	CC(=C)C1CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC	InChI=1S/C23H20O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16H,1,8,10H2,2-4H3	C23H20O6		chebi:72581		lincs	LSM-21590;	;formula	C23H20O6
chebi:34230				2,3-dinor-8-epi-prostaglandin F2alpha		2,3-Dinor-8-iso prostaglandin F2alpha	2,3-Dinor-8-iso PGF2alpha	CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\\C=C/CC(O)=O	InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1	(5Z,13E,15S)-9alpha,11alpha,15-trihydroxy-2,3-dinor-8beta-prosta-5,13-dien-1-oic acid	326.42780	(3Z)-5-{(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl}pent-3-enoic acid	C18H30O5	IDKLJIUIJUVJNR-JSEKUSAISA-N		chebi:26347	chebi:15553		cas	221664-05-7;	;kegg	C14794;	;formula	C18H30O5;	;lipid_maps_instance	LMFA03110010
chebi:109028				N-[(1-cyclohexyl-5-tetrazolyl)-thiophen-2-ylmethyl]-N-(phenylmethyl)ethanamine		QLPCICJMQRAXDA-UHFFFAOYSA-N	InChI=1S/C21H27N5S/c1-2-25(16-17-10-5-3-6-11-17)20(19-14-9-15-27-19)21-22-23-24-26(21)18-12-7-4-8-13-18/h3,5-6,9-11,14-15,18,20H,2,4,7-8,12-13,16H2,1H3	381.539	C21H27N5S	CCN(CC1=CC=CC=C1)C(C2=CC=CS2)C3=NN=NN3C4CCCCC4				lincs	LSM-20426;	;formula	C21H27N5S
chebi:4930				Euparotin acetate		C\\C=C(\\C)C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@H](OC(C)=O)C=C(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12	Euparotin acetate	InChI=1S/C22H26O8/c1-6-10(2)19(24)29-15-8-21(9-27-21)17-14(28-13(5)23)7-11(3)22(17,26)18-16(15)12(4)20(25)30-18/h6-7,14-18,26H,4,8-9H2,1-3,5H3/b10-6-/t14-,15-,16-,17+,18+,21+,22-/m1/s1	C22H26O8	418.438	RGPNOZYPJYBPCP-UPVVJIFBSA-N		chebi:37667		cas	10215-89-1;	;kegg	C09435;	;knapsack	C00003273;	;formula	C22H26O8
chebi:17409		chebi:19113	chebi:702		10-hydroxycapric acid		10-OH-capric acid	10-OH-decanoic acid	YJCJVMMDTBEITC-UHFFFAOYSA-N	InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)	10-hydroxycapric acid	10-Hydroxydecanoic acid	10-Hydroxydecanoate	10-hydroxydecanoic acid	188.26400	C10H20O3	OCCCCCCCCCC(O)=O		chebi:59554	chebi:10615		cas	1679-53-4;	;kegg	C02774;	;formula	C10H20O3;	;lipid_maps_instance	LMFA01050033;	;beilstein	1705390;	;metacyc	10-HYDROXYDECANOATE;	;reaxys	1705390;	;pmid	15134144	113393	1839651
chebi:116480				N-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-pyridinecarboxamide		CC1=CC=C(C=C1)NC(=O)COC2=C(C=C(C=C2)C=NNC(=O)C3=CN=CC=C3)OC	C23H22N4O4	418.446	InChI=1S/C23H22N4O4/c1-16-5-8-19(9-6-16)26-22(28)15-31-20-10-7-17(12-21(20)30-2)13-25-27-23(29)18-4-3-11-24-14-18/h3-14H,15H2,1-2H3,(H,26,28)(H,27,29)	NKPNHVBFTBWXHW-UHFFFAOYSA-N		chebi:25529		lincs	LSM-27934;	;formula	C23H22N4O4
chebi:72365				phosphatidylserine 26:0(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	phosphatidylserine(26:0)	650.8045	PS 26:0	C32H61NO10P	PS(26:0)		chebi:57262		formula	C32H61NO10P
chebi:80670				Anhalonine		VMFUYWSNWQYUTG-UHFFFAOYSA-N	C13H19NO3	O-Methylanhalonidine	COc1cc2CCNC(C)c2c(OC)c1OC	InChI=1S/C13H19NO3/c1-8-11-9(5-6-14-8)7-10(15-2)12(16-3)13(11)17-4/h7-8,14H,5-6H2,1-4H3	237.29490				kegg	C16705;	;formula	C13H19NO3
chebi:67272				perifosine		461.65840	1,1-dimethylpiperidinium-4-yl octadecyl phosphate	InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3	C25H52NO4P	KRX-0401	CCCCCCCCCCCCCCCCCCOP([O-])(=O)OC1CC[N+](C)(C)CC1	SZFPYBIJACMNJV-UHFFFAOYSA-N		chebi:16247		cas	157716-52-4;	;wikipedia	Perifosine;	;pmid	22512706;	;formula	C25H52NO4P;	;reaxys	11186113
chebi:68816				beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		SQAYSFIODASYNB-HBHDJDHDSA-N	beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	Galbeta1-3GlcNAcbeta1-2Manalpha1-3(Galbeta1-3GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-[beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcpNAc	InChI=1S/C62H104N4O46/c1-14(75)63-27-38(86)47(24(11-73)97-54(27)95)106-55-28(64-15(2)76)39(87)48(25(12-74)104-55)107-60-46(94)51(110-62-53(43(91)34(82)21(8-70)103-62)112-57-30(66-17(4)78)50(36(84)23(10-72)99-57)109-59-45(93)41(89)32(80)19(6-68)101-59)37(85)26(105-60)13-96-61-52(42(90)33(81)20(7-69)102-61)111-56-29(65-16(3)77)49(35(83)22(9-71)98-56)108-58-44(92)40(88)31(79)18(5-67)100-58/h18-62,67-74,79-95H,5-13H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-,50-,51+,52+,53+,54-,55+,56+,57+,58+,59+,60+,61+,62-/m1/s1	C62H104N4O46	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	1641.48840	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine				pmid	19443021;	;formula	C62H104N4O46
chebi:81529				Norbinaltorphimine		norBNI	APSUXPSYBJVPPS-YAUKWVCOSA-N	661.78590	Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O	InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1	C40H43N3O6				cas	105618-26-6;	;kegg	C18130;	;formula	C40H43N3O6
chebi:120450				5-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(2-furanylmethyl)pentanamide		445.534	WSJRHINQHDBEEH-UHFFFAOYSA-N	InChI=1S/C22H27N3O5S/c1-3-28-18-12-16-17(13-19(18)29-4-2)24-22(31)25(21(16)27)10-6-5-9-20(26)23-14-15-8-7-11-30-15/h7-8,11-13H,3-6,9-10,14H2,1-2H3,(H,23,26)(H,24,31)	CCOC1=C(C=C2C(=C1)C(=O)N(C(=S)N2)CCCCC(=O)NCC3=CC=CO3)OCC	C22H27N3O5S				lincs	LSM-31893;	;formula	C22H27N3O5S
chebi:104002				1-[1-(1-cyclohexyl-5-tetrazolyl)butyl]-4-cyclopentylpiperazine		NOMZDXQKBZKFOS-UHFFFAOYSA-N	C20H36N6	CCCC(C1=NN=NN1C2CCCCC2)N3CCN(CC3)C4CCCC4	InChI=1S/C20H36N6/c1-2-8-19(20-21-22-23-26(20)18-11-4-3-5-12-18)25-15-13-24(14-16-25)17-9-6-7-10-17/h17-19H,2-16H2,1H3	360.541		chebi:18000		lincs	LSM-15356;	;formula	C20H36N6
chebi:5164				fosinopril sodium		C30H45NNaO7P	InChI=1S/C30H46NO7P.Na/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24;/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35);/q;+1/p-1/t25-,26+,30?,39?;/m1./s1	fosinopril sodium	sodium (2S,4S)-4-cyclohexyl-1-({[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)pyrrolidine-2-carboxylate	TVTJZMHAIQQZTL-HREVRLCXSA-M	[Na+].[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C([O-])=O)C1CCCCC1	585.64430				beilstein	6840563;	;kegg	D00622;	;formula	C30H45NNaO7P;	;cas	88889-14-9;	;patent	US2006160772	WO02088149;	;pmid	2967089	18154978	9604795
chebi:98912				2-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		491.602	VZMYSNMKMPUTCO-PNLZDCPESA-N	InChI=1S/C24H33N3O6S/c1-16-13-25-17(2)15-33-20-11-10-18(12-19(20)24(28)27(3)14-22(16)32-5)26-34(29,30)23-9-7-6-8-21(23)31-4/h6-12,16-17,22,25-26H,13-15H2,1-5H3/t16-,17-,22+/m0/s1	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C	C24H33N3O6S		chebi:24995		lincs	LSM-10291;	;formula	C24H33N3O6S
chebi:16985		chebi:12176	chebi:20660	chebi:40692	chebi:2145		5beta-androstane-3,17-dione		Etiocholanedione	RAJWOBJTTGJROA-QJISAEMRSA-N	288.42442	InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1	5beta-androstane-3,17-dione	[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2	Etiocholane-3,17-dione	5beta-Androstane-3,17-dione	C19H28O2		chebi:22542		pdbechem	ANO;	;kegg	C03772;	;hmdb	HMDB03769;	;formula	C19H28O2;	;lipid_maps_instance	LMST02020058;	;cas	1229-12-5;	;drugbank	DB07375;	;reaxys	2218897;	;metacyc	5-BETA-ANDROSTANE-317-DIONE
chebi:121195				2-(4-chloroanilino)-5-[(2,3-dichlorophenyl)methyl]-4-thiazolone		C16H11Cl3N2OS	InChI=1S/C16H11Cl3N2OS/c17-10-4-6-11(7-5-10)20-16-21-15(22)13(23-16)8-9-2-1-3-12(18)14(9)19/h1-7,13H,8H2,(H,20,21,22)	C1=CC(=C(C(=C1)Cl)Cl)CC2C(=O)N=C(S2)NC3=CC=C(C=C3)Cl	LPFXTJFIRLVDEP-UHFFFAOYSA-N	385.697		chebi:23697		lincs	LSM-32638;	;formula	C16H11Cl3N2OS
chebi:101427				LSM-12790		C29H33FN2O5S	InChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)27-14-7-6-13-26(27)25-12-5-4-9-22(25)19-37-28(20)17-31(3)38(35,36)24-11-8-10-23(30)15-24/h4-15,20-21,28,33H,16-19H2,1-3H3/t20-,21+,28+/m0/s1	540.648	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)F)[C@H](C)CO	APRVPIVHITUHLQ-BALWLHIASA-N		chebi:35358		lincs	LSM-12790;	;formula	C29H33FN2O5S
chebi:104102				N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(2,5-dioxo-1-pyrrolidinyl)benzamide		CN(C)CCCN(C1=NC2=CC3=C(C=C2S1)OCO3)C(=O)C4=CC(=CC=C4)N5C(=O)CCC5=O	480.538	BUZNYUKONGTFNO-UHFFFAOYSA-N	InChI=1S/C24H24N4O5S/c1-26(2)9-4-10-27(24-25-17-12-18-19(33-14-32-18)13-20(17)34-24)23(31)15-5-3-6-16(11-15)28-21(29)7-8-22(28)30/h3,5-6,11-13H,4,7-10,14H2,1-2H3	C24H24N4O5S		chebi:48470		lincs	LSM-15460;	;formula	C24H24N4O5S
chebi:118008				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]-4-methoxybenzenesulfonamide		CC(C)C1=CN(N=N1)CC[C@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)OC	InChI=1S/C20H30N4O5S/c1-14(2)19-12-24(23-21-19)11-10-16-6-9-18(20(13-25)29-16)22-30(26,27)17-7-4-15(28-3)5-8-17/h4-5,7-8,12,14,16,18,20,22,25H,6,9-11,13H2,1-3H3/t16-,18-,20-/m1/s1	438.543	C20H30N4O5S	BQBXUVFZTSPBJE-YVWKXTFCSA-N				lincs	LSM-29457;	;formula	C20H30N4O5S
chebi:89732				PC(16:1(9Z)/18:3(6Z,9Z,12Z))		PC(34:4)	1-Palmitoleoyl-2-gamma-linolenoyl-sn-glycero-3-phosphocholine	Lecithin	PC(16:1/18:3)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(16:1/18:3)	754.030	GPCho(34:4)	PC aa C34:4	(2-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(16:1n7/18:3n6)	GPCho(16:1/18:3)	InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16-17,19-21,25,27,40H,6-13,15,18,22-24,26,28-39H2,1-5H3/b16-14-,19-17-,21-20-,27-25-/t40-/m1/s1	C42H76NO8P	Phosphatidylcholine(16:1w7/18:3w6)	Phosphatidylcholine(34:4)	1-Palmitoleoyl-2-g-linolenoyl-sn-glycero-3-phosphocholine	PC(16:1w7/18:3w6)	GPCho(16:1w7/18:3w6)	ZZLFVAJFRYBVSN-URBNVOGLSA-N	GPCho(16:1n7/18:3n6)	Phosphatidylcholine(16:1n7/18:3n6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08007;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H76NO8P;	;pmid	24023812
chebi:117748				1-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		GMYAYTAKTSTYEI-CLYWQNBRSA-N	C31H43F3N4O5	608.693	InChI=1S/C31H43F3N4O5/c1-20-17-38(21(2)19-39)29(40)26-16-25(36-30(41)35-24-11-9-23(10-12-24)31(32,33)34)13-14-27(26)43-22(3)8-6-7-15-42-28(20)18-37(4)5/h9-14,16,20-22,28,39H,6-8,15,17-19H2,1-5H3,(H2,35,36,41)/t20-,21+,22+,28+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-29197;	;formula	C31H43F3N4O5
chebi:28933		chebi:9174	chebi:18536		(25R)-5beta-spirostan-3beta-ol		[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2	C27H44O3	(25R)-5beta-spirostan-3beta-ol	(25R)-5beta-Spirostan-3beta-ol	416.63646	GMBQZIIUCVWOCD-UQHLGXRBSA-N	(3beta,5beta,25R)-spirostan-3-ol	InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1	Smilagenin	Isosarsapogenin		chebi:36836		kegg	C08913;	;hmdb	HMDB30048;	;formula	C27H44O3;	;lipid_maps_instance	LMST01080005;	;cas	126-18-1;	;patent	KR20090007505	US2007191290	KR20090009997	UA81133;	;pmid	17996228	18676061	23624370	22441042;	;knapsack	C00003592;	;reaxys	91753
chebi:86855				lignin cw compound-3041		InChI=1S/C21H22O8/c1-13(23)28-21-18(26-4)10-14(11-19(21)27-5)9-15(12-22)29-20-16(24-2)7-6-8-17(20)25-3/h6-12H,1-5H3/b15-9-	C21H22O8	GUJCAPYTQRVTOE-DHDCSXOGSA-N	CC(=O)OC1=C(C=C(/C=C(/C=O)\\OC2=C(C=CC=C2OC)OC)C=C1OC)OC	402.13146766399996		chebi:36054		formula	C21H22O8
chebi:85109				glyinflanin H		AOVQEAUIBICOLQ-UHFFFAOYSA-N	C19H16O4	InChI=1S/C19H16O4/c1-19(2)8-7-14-15(23-19)6-5-13(18(14)21)17-9-11-3-4-12(20)10-16(11)22-17/h3-10,20-21H,1-2H3	CC1(C)Oc2ccc(-c3cc4ccc(O)cc4o3)c(O)c2C=C1	308.32790	6-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethyl-2H-chromen-5-ol				hmdb	HMDB41303;	;reaxys	7141858;	;formula	C19H16O4
chebi:132741				lysophosphatidylglycerol 13:0		PG 13:0_0.0	Lysophosphatidylglycerol(13:0)	LPG(13:0)	244.137	LPG 13:0	C19H39O9P	[C@](CO*)(O*)([H])COP(OCC(CO)O)(=O)O	Lyso-PG(13:0)	LysoPG(13:0)		chebi:90454		formula	C19H39O9P
chebi:76523				(2E,15Z)-tetracosadienoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,15Z)-tetracosa-2,15-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C45H78N7O17P3S	CCCCCCCC\\C=C/CCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1114.12400	InChI=1S/C45H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,24-25,32-34,38-40,44,55-56H,4-10,13-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b12-11-,25-24+/t34-,38-,39-,40+,44-/m1/s1	VXYLAQGCUVCPNJ-KXWYWQGCSA-N	(2E,15Z)-tetracosadienoyl-coenzyme A		chebi:61910	chebi:51006		formula	C45H78N7O17P3S
chebi:3350				candicine		Candicin	2-(4-hydroxyphenyl)-N,N,N-trimethylethanaminium	InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1	PTOJXIKSKSASRB-UHFFFAOYSA-O	180.26676	Candicine	C[N+](C)(C)CCc1ccc(O)cc1	C11H18NO	Ammonium, (p-hydroxyphenethyl)trimethyl-		chebi:32877		cas	6656-13-9;	;beilstein	4133224;	;kegg	C10575;	;knapsack	C00002319;	;formula	C11H18NO
chebi:110414				2-[(1S,3R,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C22H23FN2O6	COC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4F	YVFPRJXGACQPOR-UZSHKEKKSA-N	430.427	InChI=1S/C22H23FN2O6/c1-29-20(27)10-13-9-15-14-8-12(6-7-18(14)31-21(15)19(11-26)30-13)24-22(28)25-17-5-3-2-4-16(17)23/h2-8,13,15,19,21,26H,9-11H2,1H3,(H2,24,25,28)/t13-,15+,19+,21-/m1/s1				lincs	LSM-21862;	;formula	C22H23FN2O6
chebi:94653				LSM-5644		C16H15N5O7S2	InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/t10-,14+/m0/s1	C=CC1=C(N2[C@@H]([C@H](C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O	453.452	OKBVVJOGVLARMR-IINYFYTJSA-N		chebi:23066		lincs	LSM-5644;	;formula	C16H15N5O7S2
chebi:28938		chebi:22534	chebi:7435	chebi:49783		ammonium		InChI=1S/H3N/h1H3/p+1	AMMONIUM ION	Ammonium(1+)	ammonium	NH4+	18.03850	QGZKDVFQNNGYKY-UHFFFAOYSA-O	NH4(+)	H4N	[H][N+]([H])([H])[H]	azanium	[NH4](+)				wikipedia	Ammonium;	;cas	14798-03-9;	;pdbechem	NH4;	;kegg	C01342;	;formula	H4N;	;gmelin	84;	;metacyc	AMMONIUM;	;reaxys	16093784;	;pmid	19716251	11341317	22265469	21993530	22524020	19596600	22562341	16345391	14879753	22631217	19682559	19199063	12096804	16903292	17392693	11319011	18515490	14512268;	;molbase	929
chebi:112483				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-2-naphthalenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC4=CC=CC=C4C=C3)[C@H](C)CO	KFMYUMLTCHBBFY-FHAGJXEFSA-N	C26H35N5O5S	529.654	InChI=1S/C26H35N5O5S/c1-19-15-30(20(2)17-32)26(33)9-6-12-31-23(14-27-28-31)18-36-25(19)16-29(3)37(34,35)24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13-14,19-20,25,32H,6,9,12,15-18H2,1-3H3/t19-,20-,25+/m1/s1				lincs	LSM-23895;	;formula	C26H35N5O5S
chebi:29023		chebi:6319		(-)-stercobilin		594.74170	(2R,3R,4S,10Z,16S,17R,18R)-3,18-diethyl-2,7,13,17-tetramethyl-1,19-dioxo-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-21H-biline-8,12-dipropanoic acid	(2R,3R,4S,16S,17R,18R)-3,18-diethyl-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropionic acid	stercobilin IX	CC[C@H]1[C@H](Cc2[nH]c(\\C=C3/N=C(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)C(C)=C/3CCC(O)=O)c(CCC(O)=O)c2C)NC(=O)[C@@H]1C	L-Stercobilin	(2R,3R,4S,16S,17R,18R)-3,18-diethyl-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid	DEEUSUJLZQQESV-BQUSTMGCSA-N	C33H46N4O6	Stercobilin	L-Urobilin	InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t16-,19-,20-,21-,26+,27+/m1/s1		chebi:26756		beilstein	5326728;	;cas	34217-90-8;	;kegg	C05793;	;formula	C33H46N4O6
chebi:76566				(2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	JUNGIIYCLWKIRQ-DDUAQYCJSA-N	InChI=1S/C53H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h8-9,11-12,14-15,17-18,32-33,40-42,46-48,52,63-64H,4-7,10,13,16,19-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/b9-8-,12-11-,15-14-,18-17-,33-32+/t42-,46-,47-,48+,52-/m1/s1	1220.28900	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,17Z,20Z,23Z,26Z)-dotriaconta-2,17,20,23,26-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-coenzyme A	C53H88N7O17P3S		chebi:61910	chebi:51006		formula	C53H88N7O17P3S
chebi:28646		chebi:19607	chebi:1125		ammeline		Ammeline	4,6-diamino-1,3,5-triazin-2-ol	ammeline	2-Hydroxy-4,6-diamino-1,3,5-triazine	Nc1nc(N)nc(O)n1	InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)	C3H5N5O	127.10490	MASBWURJQFFLOO-UHFFFAOYSA-N				beilstein	607753;	;kegg	C08733;	;formula	C3H5N5O;	;gmelin	240503;	;um-bbd_compid	c0171;	;cas	645-92-1
chebi:112034				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		PWNDPCFAFIGLCA-AXHZCLLHSA-N	InChI=1S/C27H36N4O5/c1-6-7-25(32)29-21-8-9-23-22(14-21)27(34)30(4)16-24(35-5)18(2)15-31(19(3)17-36-23)26(33)20-10-12-28-13-11-20/h8-14,18-19,24H,6-7,15-17H2,1-5H3,(H,29,32)/t18-,19-,24+/m0/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=NC=C3)C	496.600	C27H36N4O5		chebi:24995		lincs	LSM-23447;	;formula	C27H36N4O5
chebi:66093				isocomplestatin		InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t43-,44+,46-,47-,48-,49-/m1/s1	1328.76600	C61H45Cl6N7O15	(2R)-({[(17R,20R,23R,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-{[(3,5-dichloro-4-hydroxyphenyl)(oxo)acetyl]amino}-37-hydroxy-28-methyl-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentaazahexacyclo[29.2.2.1(3,7).1(8,12).0(5,23).0(11,15)]heptatriaconta-1(33),3(37),4,6,8(36),9,11,14,31,34-decaen-29-yl]carbonyl}amino)(4-hydroxyphenyl)acetic acid	JJGZGELTZPACID-OTLJHNKQSA-N	CN1[C@@H](Cc2ccc(Oc3cc4cc(-c5ccc6c(C[C@@H](NC(=O)C(=O)c7cc(Cl)c(O)c(Cl)c7)C(=O)N[C@@H](C(=O)N[C@H]4C(=O)N[C@@H](C1=O)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1)c[nH]c6c5)c3O)cc2)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1		chebi:24533	chebi:37407		chemspider	10213850;	;reaxys	7913183;	;formula	C61H45Cl6N7O15;	;pmid	11473415	15898781
chebi:103985				(2S)-2-amino-N'-[(4-methyl-2,6-dioxo-5-pyrimidinylidene)methyl]propanehydrazide		239.232	C9H13N5O3	CC1=NC(=O)NC(=O)C1=CNNC(=O)[C@H](C)N	InChI=1S/C9H13N5O3/c1-4(10)7(15)14-11-3-6-5(2)12-9(17)13-8(6)16/h3-4,11H,10H2,1-2H3,(H,14,15)(H,13,16,17)/t4-/m0/s1	KYEHEASYLXXMLP-BYPYZUCNSA-N				lincs	LSM-15340;	;formula	C9H13N5O3
chebi:41034		chebi:41028	chebi:36225		beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose		C12H22O11	OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	4-O-beta-D-galactopyranosyl-beta-D-galactopyranose	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11-,12+/m1/s1	342.29648	GALACTOBIOSE	beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose	GUBGYTABKSRVRQ-WWZHPTPQSA-N	beta-D-Galp-(1->4)-beta-D-Galp		chebi:36226		pdbechem	B2G;	;formula	342.29648	C12H22O11;	;beilstein	1292756;	;patent	NZ569198;	;reaxys	1292756;	;pmid	22584433
chebi:71361				8-oxo-dAMP(2-)		2'-deoxy-8-oxoadenosine-5'-phosphate(2-)	345.20530	8-oxo-2'-deoxyadenosine-5'-phosphate(2-)	2'-deoxy-8-oxo-5'-O-phosphonato-8-hydroadenosine	Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP([O-])([O-])=O)O3)c(=O)[nH]c12	QFGWDFAYOAGQDH-KVQBGUIXSA-L	InChI=1S/C10H14N5O7P/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,5+,6+/m0/s1	C10H12N5O7P	8-oxo-dAMP				formula	C10H12N5O7P
chebi:125677				N-[2-(5,6-dimethoxy-1H-indol-3-yl)ethyl]acetamide		InChI=1S/C14H18N2O3/c1-9(17)15-5-4-10-8-16-12-7-14(19-3)13(18-2)6-11(10)12/h6-8,16H,4-5H2,1-3H3,(H,15,17)	WRYUMPMURJHKNE-UHFFFAOYSA-N	C14H18N2O3	CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OC	262.305		chebi:22160		lincs	LSM-37244;	;formula	C14H18N2O3
chebi:31591				Faropenem sodium		ICSAXRANXQSPQP-XVJSFZBMSA-M	[Na+].C[C@@H](O)[C@@H]1[C@H]2SC(C3CCCO3)=C(N2C1=O)C([O-])=O	Fropenum sodium	Farom (TN)	C12H14NO5S.Na	Faropenem sodium	307.300	InChI=1S/C12H15NO5S.Na/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6;/h5-7,11,14H,2-4H2,1H3,(H,16,17);/q;+1/p-1/t5-,6?,7+,11-;/m1./s1	SUN 5555				cas	122547-49-3;	;kegg	C13310;	;formula	C12H14NO5S.Na
chebi:118723				1-(2-fluorophenyl)-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-propyl-1-triazolyl)ethyl]-3-oxanyl]urea		JUDGCNLDIJTAJU-ZYSHUDEJSA-N	C20H28FN5O3	405.467	InChI=1S/C20H28FN5O3/c1-2-5-14-12-26(25-24-14)11-10-15-8-9-18(19(13-27)29-15)23-20(28)22-17-7-4-3-6-16(17)21/h3-4,6-7,12,15,18-19,27H,2,5,8-11,13H2,1H3,(H2,22,23,28)/t15-,18-,19+/m0/s1	CCCC1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3F				lincs	LSM-30172;	;formula	C20H28FN5O3
chebi:108385				3-[1-(3-methoxypropyl)-5-thiophen-2-yl-2-pyrrolyl]propanoic acid		COCCCN1C(=CC=C1C2=CC=CS2)CCC(=O)O	InChI=1S/C15H19NO3S/c1-19-10-3-9-16-12(6-8-15(17)18)5-7-13(16)14-4-2-11-20-14/h2,4-5,7,11H,3,6,8-10H2,1H3,(H,17,18)	UHWDVVGLOOPKRS-UHFFFAOYSA-N	293.383	C15H19NO3S				lincs	LSM-19761;	;formula	C15H19NO3S
chebi:132600				phosphatidylethanolamine 42:11		PE 42:11	269.146	PE(42:11)	Phosphatidylethanolamine(42:11)	[C@@H](COC(=O)*)(COP(OCC[NH3+])(=O)[O-])OC(=O)*	C47H72NO8P		chebi:64612		formula	C47H72NO8P
chebi:121090				6-chloro-4-[[(2-fluorophenyl)methyl-methylamino]methyl]-7-hydroxy-1-benzopyran-2-one		CN(CC1=CC=CC=C1F)CC2=CC(=O)OC3=CC(=C(C=C23)Cl)O	APEBDJMZLASLIL-UHFFFAOYSA-N	347.769	InChI=1S/C18H15ClFNO3/c1-21(9-11-4-2-3-5-15(11)20)10-12-6-18(23)24-17-8-16(22)14(19)7-13(12)17/h2-8,22H,9-10H2,1H3	C18H15ClFNO3				lincs	LSM-32533;	;formula	C18H15ClFNO3
chebi:33032				pentacarbonylchromate(2-)		C5CrO5	[O]#C[Cr--](C#[O])(C#[O])(C#[O])C#[O]	pentacarbonylchromate(2-)	OYZBDLQHDRJCIB-UHFFFAOYSA-N	[Cr(CO)5](2-)	pentacarbonylchromate(-II)	192.04660	InChI=1S/5CO.Cr/c5*1-2;/q;;;;;-2				gmelin	328124;	;formula	C5CrO5;	;molbase	365
chebi:4532				diethylstilbestrol diphosphate		428.311	C18H22O8P2	NLORYLAYLIXTID-ISLYRVAYSA-N	InChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/b18-17+	Fosfestrol	Diethylstilbestrol diphosphate	Diethylstilbestrol bisphosphate	CC\\C(c1ccc(OP(O)(O)=O)cc1)=C(\\CC)c1ccc(OP(O)(O)=O)cc1				cas	522-40-7;	;kegg	D00946	C08145;	;formula	C18H22O8P2
chebi:31754				Korupensamine A		Korupensamine A	JOXWHCNNDTWJPX-CHWSQXEVSA-N	COc1cc(C)cc2c(ccc(O)c12)-c1c(O)cc(O)c2[C@@H](C)N[C@H](C)Cc12	InChI=1S/C23H25NO4/c1-11-7-15-14(5-6-17(25)23(15)20(8-11)28-4)22-16-9-12(2)24-13(3)21(16)18(26)10-19(22)27/h5-8,10,12-13,24-27H,9H2,1-4H3/t12-,13-/m1/s1	C23H25NO4	379.450				kegg	C12338;	;knapsack	C00025315;	;formula	C23H25NO4
chebi:97745				N-[(2R,4aR,12aR)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzenesulfonamide		ZIFILFAABSOBLR-VQFWCGETSA-N	C31H32FN3O6S	593.668	InChI=1S/C31H32FN3O6S/c1-34-27-11-10-24(17-30(36)35-14-13-20-5-2-3-6-21(20)18-35)41-29(27)19-40-28-12-9-23(16-26(28)31(34)37)33-42(38,39)25-8-4-7-22(32)15-25/h2-9,12,15-16,24,27,29,33H,10-11,13-14,17-19H2,1H3/t24-,27-,29+/m1/s1	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)F)CC(=O)N5CCC6=CC=CC=C6C5				lincs	LSM-9124;	;formula	C31H32FN3O6S
chebi:31363				carumonam sodium		C12H12N6Na2O10S2	C12H12N6O10S2.2Na	Carumonam sodium	Carumonam disodium salt	InChI=1S/C12H14N6O10S2.2Na/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26;;/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26);;/q;2*+1/p-2/b17-7-;;/t5-,8+;;/m1../s1	BGGXRVPCJUKHTQ-AHCAJXDVSA-L	[Na+].[Na+].NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC([O-])=O)\\c2csc(N)n2)C(=O)N1S([O-])(=O)=O	510.36700	disodium ({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-({(2S,3S)-2-[(carbamoyloxy)methyl]-4-oxo-1-sulfonatoazetidin-3-yl}amino)-2-oxoethylidene]amino}oxy)acetate				cas	86832-68-0;	;kegg	C13016	D01560;	;formula	C12H12N6Na2O10S2	C12H12N6O10S2.2Na
chebi:77485				beta-D-mannosyl C35-phosphodolichol		C41H71O9P	(6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaen-1-yl beta-D-mannopyranosyl hydrogen phosphate	GETHLOAGKLBUAL-NKWAIOBWSA-N	1-O-[{[(6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaen-1-yl]oxy}(hydroxy)phosphoryl]-beta-D-mannopyranose	C35 dolichyl beta-D-mannosyl phosphate	CC(CCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	C35 beta-D-mannosyl phosphodolichol	InChI=1S/C41H71O9P/c1-30(2)15-9-16-31(3)17-10-18-32(4)19-11-20-33(5)21-12-22-34(6)23-13-24-35(7)25-14-26-36(8)27-28-48-51(46,47)50-41-40(45)39(44)38(43)37(29-42)49-41/h15,17,19,21,23,25,36-45H,9-14,16,18,20,22,24,26-29H2,1-8H3,(H,46,47)/b31-17+,32-19+,33-21-,34-23-,35-25-/t36?,37-,38-,39+,40+,41+/m1/s1	738.97080		chebi:15809		pmid	23530121;	;formula	C41H71O9P
chebi:2766				aphidicolin		Aphidicolin	(3alpha,4alpha,5alpha,17alpha)-3,17-dihydroxy-4-methyl-9,15-cyclo-C,18-dinor-14,15-secoandrostane-4,17-dimethanol	C20H34O4	(3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalene-3,9-diol	338.482	InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1	[C@]12([C@]([C@@]([C@@H](CC1)O)(CO)C)(CC[C@@]3([C@@]24CC[C@]([C@H](C3)C4)(O)CO)[H])[H])C	aphidocolin	NOFOAYPPHIUXJR-APNQCZIXSA-N				wikipedia	Aphidicolin;	;metacyc	CPD-11426;	;kegg	C06088;	;formula	C20H34O4;	;cas	38966-21-1;	;patent	US3761512;	;beilstein	4689958;	;pmid	22339690	1483268	7478586	21708134	22139884	22302683	22210918	10592317	21897020	21812410	25948499	21917855	22293751	26255574	24492257	19735659	22365495	22262459	21212237	21444690	26854444;	;knapsack	C00000873	C00023944;	;reaxys	2055641
chebi:66427				myrsinoic acid B		C22H30O4	GZLIPAFSJXROEC-UHFFFAOYSA-N	InChI=1S/C22H30O4/c1-14(2)7-6-10-22(5,25)19-13-17-12-18(21(23)24)11-16(20(17)26-19)9-8-15(3)4/h7-8,11-12,19,25H,6,9-10,13H2,1-5H3,(H,23,24)	358.47120	CC(C)=CCCC(C)(O)C1Cc2cc(cc(CC=C(C)C)c2O1)C(O)=O	2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid	5-carboxy-2,3-dihydro-2-(1',5'-dimethyl-1'-hydroxy-4'-hexenyl)-7-(3''-methyl-2''-butenyl)benzofuran		chebi:25384		patent	US2010069477	WO2008013062	KR20090035605	CN101495127;	;pmid	12005065	21726763	18776663	22523418	20118542	21383473;	;formula	C22H30O4;	;reaxys	4758095
chebi:133836				Yanuthone H		C/C(=C\\CC\\C(\\C)=C\\C[C@]12C(C=C([C@H]([C@H]1O2)O)CO)=O)/CC/C=C(\\C)/CO	376.487	JFWIMUNOFLJXJN-LNMFWHCUSA-N	InChI=1S/C22H32O5/c1-15(7-5-9-17(3)13-23)6-4-8-16(2)10-11-22-19(25)12-18(14-24)20(26)21(22)27-22/h6,9-10,12,20-21,23-24,26H,4-5,7-8,11,13-14H2,1-3H3/b15-6+,16-10+,17-9+/t20-,21-,22+/m1/s1	C22H32O5		chebi:133075		formula	C22H32O5
chebi:63137				4-hydroxyproline zwitterion		4-hydroxypyrrolidinium-2-carboxylate	131.12990	OC1C[NH2+]C(C1)C([O-])=O	InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)	C5H9NO3	PMMYEEVYMWASQN-UHFFFAOYSA-N				formula	C5H9NO3
chebi:32275				UDP-alpha-D-kanosamine		C15H25N3O16P2	KGGAKOCPPBMRSA-SAINOKEESA-N	InChI=1S/C15H25N3O16P2/c16-8-9(21)5(3-19)32-14(11(8)23)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8+,9-,10-,11-,12-,13-,14-/m1/s1	N[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O	UDP-D-kanosamine	UDP-kanosamine	uridine 5'-[3-(3-azaniumyl-3-deoxy-alpha-D-glucopyranosyl) dihydrogen diphosphate]	565.31700		chebi:35262		kegg	C12211;	;metacyc	CPD-10223;	;formula	C15H25N3O16P2;	;reaxys	14640803
chebi:117705				N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		602.806	KOPUKDVKYXJRIR-YDXRHMNESA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3	C33H54N4O6	InChI=1S/C33H54N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24+,25-,30+/m0/s1		chebi:24995		lincs	LSM-29154;	;formula	C33H54N4O6
chebi:71831				phosphatidylethanolamine O-30:6 zwitterion		PE O-30:6	637.8272	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	PE(O-30:6)	C35H60NO7P	phosphatidylethanolamine(O-30:6)		chebi:68488		formula	C35H60NO7P
chebi:108319				N-(4-chloro-2-methoxy-5-methylphenyl)-4-[(3,4-difluorophenyl)sulfonylamino]benzamide		466.887	CC1=CC(=C(C=C1Cl)OC)NC(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC(=C(C=C3)F)F	InChI=1S/C21H17ClF2N2O4S/c1-12-9-19(20(30-2)11-16(12)22)25-21(27)13-3-5-14(6-4-13)26-31(28,29)15-7-8-17(23)18(24)10-15/h3-11,26H,1-2H3,(H,25,27)	C21H17ClF2N2O4S	QGHNQHYFUFNRBB-UHFFFAOYSA-N		chebi:22702		lincs	LSM-19695;	;formula	C21H17ClF2N2O4S
chebi:83491				perfluoropentanoic acid		264.04590	nonafluoro-1-pentanoic acid	2,2,3,3,4,4,5,5,5-nonafluoropentanoic acid	perfluorovaleric acid	nonafluoropentanoic acid	InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16)	CXZGQIAOTKWCDB-UHFFFAOYSA-N	OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	C5HF9O2		chebi:35551		cas	2706-90-3;	;reaxys	1800087;	;formula	C5HF9O2;	;pmid	24206563	24952613	24867700
chebi:35582				isoindole		isoindole	C8H7N				formula	C8H7N
chebi:109634				(1-methyl-2-imidazolyl)-(4-phenylmethoxyphenyl)methanol		C18H18N2O2	DUQGHXKEIJQUTQ-UHFFFAOYSA-N	InChI=1S/C18H18N2O2/c1-20-12-11-19-18(20)17(21)15-7-9-16(10-8-15)22-13-14-5-3-2-4-6-14/h2-12,17,21H,13H2,1H3	294.348	CN1C=CN=C1C(C2=CC=C(C=C2)OCC3=CC=CC=C3)O		chebi:35618		lincs	LSM-21062;	;formula	C18H18N2O2
chebi:46597				N-benzyloxycarbonyl-L-prolyl-L-prolinal		ORZXYSPOAVJYRU-HOTGVXAUSA-N	N-BENZYLOXYCARBONYL-L-PROLYL-L-PROLINAL	benzyl (2S)-2-{[(2S)-2-formylpyrrolidin-1-yl]carbonyl}pyrrolidine-1-carboxylate	InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1	[H]c1c([H])c([H])c(c([H])c1[H])C([H])([H])OC(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])=O	330.37836	C18H22N2O4		chebi:22492		lincs	LSM-3340;	;pdbechem	ZPR;	;formula	C18H22N2O4
chebi:27354				xylulose 5-phosphate		C5H11O8P	xylulose 5-(dihydrogen phosphate)				wikipedia	Xylulose_5-phosphate;	;pmid	24659577;	;formula	C5H11O8P
chebi:80589				3-Carbamoyl-2-phenylpropionic acid		InChI=1S/C10H11NO4/c11-10(14)15-6-8(9(12)13)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,14)(H,12,13)	209.19860	NC(=O)OCC(C(O)=O)c1ccccc1	AYRIVCKWIAUVOO-UHFFFAOYSA-N	C10H11NO4		chebi:25384		cas	139262-66-1;	;kegg	C16591;	;formula	C10H11NO4
chebi:76050				L-alanine-2,3,3,3-d4		2,3,3,3-tetradeuterioL-alanine	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i1D3,2D	C3H7NO2	93.11780	[2H]C([2H])([2H])[C@]([2H])(N)C(O)=O	L-(2,3,3,3-(2)H4)alanine	L-alanine-d4	QNAYBMKLOCPYGJ-IALWIIEESA-N		chebi:15705	chebi:16449		reaxys	11056411;	;formula	C3H7NO2
chebi:17168		chebi:20643	chebi:12169	chebi:2138		5alpha-cholest-7-en-3beta-ol		InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1	5alpha-Cholest-7-en-3beta-ol	5alpha-cholest-7-en-3beta-ol	gamma-Cholesterol	IZVFFXVYBHFIHY-SKCNUYALSA-N	[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2	386.65354	Lathosterol	C27H46O		chebi:35348		wikipedia	Lathosterol;	;kegg	C01189;	;hmdb	HMDB01170;	;formula	C27H46O;	;lipid_maps_instance	LMST01010089;	;cas	80-99-9;	;reaxys	3215566;	;knapsack	C00023744;	;pmid	12812989	14511438
chebi:64366				isodesmosine		Ide	InChI=1S/C24H39N5O8/c25-16(21(30)31)4-1-2-11-29-13-14(7-9-18(27)23(34)35)12-15(8-10-19(28)24(36)37)20(29)6-3-5-17(26)22(32)33/h12-13,16-19H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1	2-amino-6-[3,5-bis(3-amino-4-hydroxy-4-oxobutyl)-2-(4-amino-5-hydroxy-5-oxopentyl)pyridin-1-ium-1-yl]hexanoic acid	NC(CCCC[n+]1cc(CCC(N)C(O)=O)cc(CCC(N)C(O)=O)c1CCCC(N)C(O)=O)C(O)=O	RGXCTRIQQODGIZ-UHFFFAOYSA-O	526.60310	6-[2-(4-amino-4-carboxybutyl)-3,5-bis(3-amino-3-carboxypropyl)pyridinium-1-yl]norleucine	C24H40N5O8	2-(4-amino-4-carboxybutyl)-1-(5-amino-5-carboxypentyl)-3,5-bis(3-amino-3-carboxypropyl)pyridinium				wikipedia	Isodesmosine;	;hmdb	HMDB00739;	;formula	C24H40N5O8;	;cas	991-01-5;	;pmid	21999391	21887606	20625235	21415130	21726534	21153833	20361748	19178285	22088351	21621489	21757624	21793711	21965222;	;reaxys	4074233
chebi:72420				lysophosphatidylserine 26:0(1-)		LPS 26:0	C32H63NO9P	lysophosphatidylserine(26:0)	LPS(26:0)	Lyso-PS(26:0)	636.8210	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68497		formula	C32H63NO9P
chebi:102881				1-(3,5-dimethyl-4-isoxazolyl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		PCJFVZCPKBPEAR-WCJKSRRJSA-N	InChI=1S/C26H36F3N5O5/c1-15-12-34(10-9-26(27,28)29)16(2)14-38-21-8-7-19(11-20(21)24(35)33(5)13-22(15)37-6)30-25(36)31-23-17(3)32-39-18(23)4/h7-8,11,15-16,22H,9-10,12-14H2,1-6H3,(H2,30,31,36)/t15-,16-,22-/m0/s1	555.591	C26H36F3N5O5	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F		chebi:24995		lincs	LSM-14227;	;formula	C26H36F3N5O5
chebi:94435				1-(1,3-benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol		InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3	234.291	CC(C)(C)C(C=CC1=CC2=C(C=C1)OCO2)O	IBLNKMRFIPWSOY-UHFFFAOYSA-N	C14H18O3				lincs	LSM-5136;	;formula	C14H18O3
chebi:76533				NDP-alpha-D-glucose(2-)		OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	an NDP-alpha-D-glucose	C11H19O15P2R				formula	C11H19O15P2R
chebi:38961				1-phenylethenol		C8H8O	1-phenylethenol	VEIIEWOTAHXGKS-UHFFFAOYSA-N	InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2	OC(=C)c1ccccc1	120.14852		chebi:33823		cas	4383-15-7;	;formula	C8H8O
chebi:103508				1-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		C33H49N5O6	InChI=1S/C33H49N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,39H,10-12,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24+,25+,30+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3	611.773	GBDHSNMZLIRBLK-RZDWVWPCSA-N		chebi:24995		lincs	LSM-14852;	;formula	C33H49N5O6
chebi:106221				N-[[(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide		InChI=1S/C28H36N4O4/c1-20-17-32(21(2)19-33)28(35)24-14-23(12-9-13-30(3)4)16-29-27(24)36-25(20)18-31(5)26(34)15-22-10-7-6-8-11-22/h6-8,10-11,14,16,20-21,25,33H,13,15,17-19H2,1-5H3/t20-,21+,25-/m1/s1	C28H36N4O4	492.611	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)C(=O)CC3=CC=CC=C3)[C@@H](C)CO	RCWBPICPBWJXDU-TYBLODHISA-N		chebi:22160		lincs	LSM-17582;	;formula	C28H36N4O4
chebi:7777				ophiobolin A		Ophiobolin A	400.55094	C25H36O4	InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22+,23+,24+,25-/m0/s1	cochliobolin	ophiobolin	cochliobolin A	[H][C@@]1(C[C@H](C)[C@]2(CC[C@]3(C)C[C@@]4([H])[C@]([H])(C(=O)C[C@@]4(C)O)\\C(C=O)=C/C[C@@]23[H])O1)C=C(C)C	(18R)-14,18-epoxy-3-hydroxy-5-oxoophiobola-7,19-dien-25-al	MWYYLZRWWNBROW-BDZRSQQBSA-N	(18R)-3-hydroxy-5-oxo-14,18-epoxyophiobola-7,19-dien-25-al		chebi:51688	chebi:3992	chebi:26878		beilstein	48792;	;kegg	C09145;	;formula	C25H36O4;	;lipid_maps_instance	LMPR0105050001;	;cas	4611-05-6;	;knapsack	C00003460
chebi:129911				1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		NUFPJBMQCUUNGC-GQQHPYRYSA-N	InChI=1S/C36H48N4O7S/c1-25-14-17-31(18-15-25)48(44,45)39(5)23-34-26(2)22-40(27(3)24-41)35(42)32-21-30(38-36(43)37-29-12-7-6-8-13-29)16-19-33(32)47-28(4)11-9-10-20-46-34/h6-8,12-19,21,26-28,34,41H,9-11,20,22-24H2,1-5H3,(H2,37,38,43)/t26-,27-,28+,34+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)C	680.856	C36H48N4O7S		chebi:24995		lincs	LSM-41462;	;formula	C36H48N4O7S
chebi:125993				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	575.584	C27H32F3N7O4	COIGCJCCSTWSLX-YTZAWJCFSA-N	InChI=1S/C27H32F3N7O4/c1-17-11-37(18(2)15-38)26(40)22-10-21(32-25(39)14-36-16-31-33-34-36)8-9-23(22)41-24(17)13-35(3)12-19-4-6-20(7-5-19)27(28,29)30/h4-10,16-18,24,38H,11-15H2,1-3H3,(H,32,39)/t17-,18+,24+/m1/s1				lincs	LSM-37560;	;formula	C27H32F3N7O4
chebi:75317				4-phenylbutyrate		[O-]C(=O)CCCc1ccccc1	InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)/p-1	C10H11O2	OBKXEAXTFZPCHS-UHFFFAOYSA-M	163.19310	4-phenylbutanoate		chebi:29067		lincs	LSM-6715;	;metacyc	CPD-14367;	;formula	C10H11O2;	;reaxys	3665832
chebi:92095				3-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine		InChI=1S/C20H20N4O4S/c1-25-13-6-8-16(26-2)14(10-13)19-21-22-20-24(19)23-15(11-29-20)12-5-7-17(27-3)18(9-12)28-4/h5-10H,11H2,1-4H3	COC1=CC(=C(C=C1)OC)C2=NN=C3N2N=C(CS3)C4=CC(=C(C=C4)OC)OC	C20H20N4O4S	412.464	DZAUSKKPHXFGNN-UHFFFAOYSA-N				lincs	LSM-2094;	;formula	C20H20N4O4S
chebi:132274				(14S,15R)-EET		(14S,15R)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid	C20H32O3	14S,15R-EpETrE	JBSCUHKPLGKXKH-KZTFMOQPSA-N	(14S,15R)-EpETrE	InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-/t18-,19+/m1/s1	C(CCC)C[C@@H]1[C@H](C/C=C\\C/C=C\\C/C=C\\CCCC(O)=O)O1	14S,15R-epoxy-5Z,8Z,11Z-eicosatrienoic acid	14S,15R-EET	(14S,15R)-epoxy-(5Z,8Z,11Z)-eicosatrienoic acid	(5Z,8Z,11Z)-13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid	320.467		chebi:34157		reaxys	4703442;	;pmid	9822682	12840027;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03080013
chebi:17625		chebi:19264	chebi:10533	chebi:14095		dUTP		2'-Deoxyuridine 5'-triphosphate	dUTP	deoxyuridine triphosphate	C9H15N2O14P3	InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1	2'-deoxyuridine 5'-(tetrahydrogen triphosphate)	468.14176	AHCYMLUZIRLXAA-SHYZEUOFSA-N	2'-deoxyuridine 5'-triphosphate	O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)n1ccc(=O)[nH]c1=O		chebi:37043		pdbechem	DUT;	;kegg	C00460;	;knapsack	C00019636;	;formula	C9H15N2O14P3
chebi:15433		chebi:29464	chebi:11323	chebi:10872		magnesium 13(1)-oxoprotoporphyrin 13-monomethyl ester		[7,12-diethenyl-18-(3-ethoxy-1,3-dioxopropyl)-3,8,13,17-tetramethylporphyrin-2-propanoato]magnesium(II)	{3-[18-(3-methoxy-3-oxopropanoyl)-3,7,12,17-tetramethyl-8,13-divinylporphyrin-2-yl-kappa(4)N(21),N(22),N(23),N(24)]propanoato(2-)}magnesium	13(1)-Oxo-magnesium-protoporphyrin IX 13-monomethyl ester	C35H32MgN4O5	IOQIILLGNAOXJE-JXBSUKTBSA-L	612.95700	COC(=O)CC(=O)c1c(C)c2C=C3C(C=C)=C(C)C4=[N+]3[Mg--]35n2c1C=C1C(CCC(O)=O)=C(C)C(C=c2c(C)c(C=C)c(=C4)n32)=[N+]51	13(1)-Oxo-Mg-protoporphyrin IX 13-monomethyl ester	InChI=1S/C35H34N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15H,1-2,10-11,16H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;		chebi:36244	chebi:25248		beilstein	5715265;	;kegg	C11830;	;formula	C35H32MgN4O5
chebi:91225				pentahomomethionine S-oxide		2-amino-9-(methanesulfinyl)nonanoic acid	pentahomo-Met S-oxide	InChI=1S/C10H21NO3S/c1-15(14)8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)	2-amino-9-(methylsulfinyl)nonanoic acid	PUZLVBQOZIVDKI-UHFFFAOYSA-N	235.345	C10H21NO3S	O=C(O)C(N)CCCCCCCS(C)=O		chebi:83925	chebi:26834		reaxys	28063955;	;formula	C10H21NO3S;	;pmid	25457500
chebi:98793				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		YSCGDHRCRJHNHR-KOJWFEOWSA-N	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4CC4	C19H26N2O6S	InChI=1S/C19H26N2O6S/c1-28(24,25)21-12-4-5-16-14(6-12)15-7-13(26-17(10-22)19(15)27-16)8-18(23)20-9-11-2-3-11/h4-6,11,13,15,17,19,21-22H,2-3,7-10H2,1H3,(H,20,23)/t13-,15+,17+,19-/m0/s1	410.486		chebi:35358		lincs	LSM-10172;	;formula	C19H26N2O6S
chebi:26952				thioacetic acid		ethanethioic acid	Thioessigsaeure				kegg	C01857;	;formula	
chebi:67132				ditrans,polycis-polyprenol		ditrans,polycis-polyprenol	C20H34O.(C5H8)n		chebi:26199		pmid	20637498	8486680;	;formula	C20H34O.(C5H8)n
chebi:61159				conjugated linoleic acid		CLA	CLAs	conjugated linoleic acids	C18:2		chebi:25627		pmid	12368384	17043006	21034495	16440602	12045395	17490954	15726830	18667017
chebi:111418				N-(1,3-benzodioxol-5-yl)-2-methyl-3-pyrazolecarboxamide		245.235	CN1C(=CC=N1)C(=O)NC2=CC3=C(C=C2)OCO3	PDIGLVOXXHQAHD-UHFFFAOYSA-N	InChI=1S/C12H11N3O3/c1-15-9(4-5-13-15)12(16)14-8-2-3-10-11(6-8)18-7-17-10/h2-6H,7H2,1H3,(H,14,16)	C12H11N3O3				lincs	LSM-22874;	;formula	C12H11N3O3
chebi:64969				inositol phosphodihydroceramide		CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O	C25H49NO11PR	1-[{[(2S,3R)-2-alkanamido-3-hydroxyoctadecyloxy](hydroxy)phosphoryl}oxy]-D-myo-inositol		chebi:60245		formula	C25H49NO11PR
chebi:53721				oleylanilide		(Z)-N-Phenyl-9-octadeceneamide	Oleoylanilide	C24H39NO	Oleic acid anilide	YPUOCYKJOLQYQS-KTKRTIGZSA-N	(Z)-N-phenyl-9-octadecenamide	357.57260	InChI=1S/C24H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h9-10,16-18,20-21H,2-8,11-15,19,22H2,1H3,(H,25,26)/b10-9-	CCCCCCCC\\C=C/CCCCCCCC(=O)Nc1ccccc1	cis-9-Octadecenanilide	(9Z)-N-phenyloctadec-9-enamide	Oleyl anilide	Oleanilide		chebi:13248	chebi:29348		cas	5429-85-6;	;beilstein	2752540;	;pmid	1759851	18958679	6205897	6651528	9136131;	;formula	C24H39NO;	;reaxys	2752540
chebi:32262				Trimetazidine hydrochloride		Trimetazidine hydrochloride	Trimetazidine dihydrochloride	C14H22N2O3.2HCl				cas	13171-25-0;	;kegg	D01606;	;formula	C14H22N2O3.2HCl
chebi:25038				lilac aldehyde		InChI=1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3	168.23280	2-(5-ethenyl-5-methyltetrahydrofuran-2-yl)propanal	YPZQHCLBLRWNMJ-UHFFFAOYSA-N	2-(5-methyl-5-vinyltetrahydrofuran-2-yl)propanal	C10H16O2	[H]C(=O)C(C)C1CCC(C)(O1)C=C		chebi:17478		beilstein	1618572;	;formula	C10H16O2
chebi:77888				N-[omega-(linoleoyloxy)]acylsphin-4-enine		N-acyl (9Z,12Z)-octadecadienoate octadecasphin-4E-enine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)[*]OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	C37H67NO5R		chebi:77836		formula	C37H67NO5R
chebi:117855				1-[[(3S,9S,10R)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	InChI=1S/C33H55N5O6/c1-22(2)34-33(42)37(6)20-30-23(3)19-38(24(4)21-39)31(40)28-18-27(36-32(41)35-26-13-8-7-9-14-26)15-16-29(28)44-25(5)12-10-11-17-43-30/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,34,42)(H2,35,36,41)/t23-,24+,25+,30-/m1/s1	C33H55N5O6	RSKGZFLSRBPJST-UBRKHCEVSA-N	617.821		chebi:24995		lincs	LSM-29304;	;formula	C33H55N5O6
chebi:67875				pedunculosumoside C		C33H40O17	5'-(3-methyl-2-buten-1-yl)ophioglonol 7-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside	CC(C)=CCc1cc(cc(O)c1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1CO	708.66050	2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-5-hydroxy-3-(hydroxymethyl)-4-oxo-4H-chromen-7-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	InChI=1S/C33H40O17/c1-12(2)3-4-13-5-14(6-18(38)23(13)39)30-16(9-34)24(40)22-17(37)7-15(8-19(22)47-30)46-33-31(28(44)26(42)21(11-36)49-33)50-32-29(45)27(43)25(41)20(10-35)48-32/h3,5-8,20-21,25-29,31-39,41-45H,4,9-11H2,1-2H3/t20-,21-,25-,26-,27+,28+,29-,31-,32+,33-/m1/s1	ZDGISMQFYIDRSP-KZGGGLRYSA-N		chebi:22798		reaxys	21523326;	;formula	C33H40O17;	;pmid	21401115
chebi:50992				1,3-thiazolidine-2,4-dione		InChI=1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)	2,4(3H,5H)-thiazoledione	2,4-dioxothiazolidine	C3H3NO2S	2,4-thiazolidinedione	O=C1CSC(=O)N1	ZOBPZXTWZATXDG-UHFFFAOYSA-N	1,3-thiazolidine-2,4-dione	117.12746		chebi:50991		cas	2295-31-0;	;beilstein	110700;	;gmelin	101158;	;reaxys	110700;	;formula	C3H3NO2S
chebi:18373		chebi:26599	chebi:15063	chebi:1994		(7S)-salutaridinol		C19H23NO4	329.39026	Salutaridinol	3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-4,7alpha-diol	salutaridinol-II	5,6,8,14-Tetradehydro-3,6-dimethoxy-17-methyl-morphinan-4,7-diol	InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/t13-,14+,19+/m1/s1	COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O	LLSADFZHWMEBHH-TYILLQQXSA-N		chebi:26600		beilstein	1552912;	;kegg	C05220;	;formula	C19H23NO4
chebi:50787				L-erythro-3-methylmalic acid		148.11402	C5H8O5	C[C@H]([C@H](O)C(O)=O)C(O)=O	InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3+/m1/s1	(2S,3R)-2-hydroxy-3-methylbutanedioic acid	NPYQJIHHTGFBLN-GBXIJSLDSA-N		chebi:23948		beilstein	4664208;	;formula	C5H8O5
chebi:107520				3-(prop-2-enylthio)-5-thiophen-2-yl-1H-1,2,4-triazole		RPRQETFEPUYFMP-UHFFFAOYSA-N	InChI=1S/C9H9N3S2/c1-2-5-14-9-10-8(11-12-9)7-4-3-6-13-7/h2-4,6H,1,5H2,(H,10,11,12)	C9H9N3S2	C=CCSC1=NNC(=N1)C2=CC=CS2	223.320		chebi:35683		lincs	LSM-18876;	;formula	C9H9N3S2
chebi:46922				piperazinecarboxylate ester		piperazinecarboxylate esters		chebi:33308		formula	
chebi:78523				3,7-bis(dimethylamino)phenothiazine		CN(C)C1=CC2Sc3cc(ccc3N=C2C=C1)N(C)C	N,N,N',N'-tetramethyl-4aH-phenothiazine-3,7-diamine	C16H19N3S	DDCCHUHICUGJCF-UHFFFAOYSA-N	285.40700	InChI=1S/C16H19N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10,15H,1-4H3				reaxys	8131736;	;formula	C16H19N3S
chebi:129369				LSM-40920		C24H28N2O4S	InChI=1S/C24H28N2O4S/c1-3-22(28)26-21(15-27)23(24(26)16-25(17-24)31(2,29)30)20-13-11-19(12-14-20)10-9-18-7-5-4-6-8-18/h4-14,21,23,27H,3,15-17H2,1-2H3/t21-,23-/m1/s1	CCC(=O)N1[C@@H]([C@H](C12CN(C2)S(=O)(=O)C)C3=CC=C(C=C3)C=CC4=CC=CC=C4)CO	YDJCYRFUPYUWQG-FYYLOGMGSA-N	440.557				lincs	LSM-40920;	;formula	C24H28N2O4S
chebi:84985				(2E,6E,10E)-omega-hydroxyfarnesyl diphosphate		(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate	InChI=1S/C15H28O8P2/c1-13(7-5-9-15(3)12-16)6-4-8-14(2)10-11-22-25(20,21)23-24(17,18)19/h6,9-10,16H,4-5,7-8,11-12H2,1-3H3,(H,20,21)(H2,17,18,19)/b13-6+,14-10+,15-9+	(2E,6E,10E)-omega-hydroxyfarnesyl pyrophosphate	398.32550	12-hydroxyfarnesyl diphosphate	C15H28O8P2	SYIRLGLBHJFFBK-RDUMTQBOSA-N	12-hydroxyfarnesyl pyrophosphate	(2E,6E,10E)-12-hydroxyfarnesyl pyrophosphate	C\\C(CO)=C/CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O	(2E,6E,10E)-12-hydroxyfarnesyl diphosphate		chebi:26875	chebi:37531	chebi:15734		reaxys	11108289;	;formula	C15H28O8P2;	;pmid	19933331
chebi:116150				3-(1,3-benzodioxol-5-yl)-2-propenoic acid [2-(cyclopropylamino)-2-oxoethyl] ester		289.284	InChI=1S/C15H15NO5/c17-14(16-11-3-4-11)8-19-15(18)6-2-10-1-5-12-13(7-10)21-9-20-12/h1-2,5-7,11H,3-4,8-9H2,(H,16,17)	C15H15NO5	CWEMYEUMTPISEA-UHFFFAOYSA-N	C1CC1NC(=O)COC(=O)C=CC2=CC3=C(C=C2)OCO3		chebi:24689		lincs	LSM-27606;	;formula	C15H15NO5
chebi:89125				PC(20:3(5Z,8Z,11Z)/16:1(9Z))		GPCho(20:3w9/16:1w7)	PC(20:3n9/16:1n7)	GPCho(20:3n9/16:1n7)	GPCho(36:4)	PC(20:3w9/16:1w7)	782.083	PC(36:4)	C44H80NO8P	GPCho(20:3/16:1)	Lecithin	1-Meadoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h17,19-21,23,25,28,30,42H,6-16,18,22,24,26-27,29,31-41H2,1-5H3/b19-17-,21-20-,25-23-,30-28-/t42-/m1/s1	PC aa C36:4	Phosphatidylcholine(20:3w9/16:1w7)	PC(20:3/16:1)	VRXRAEQYIWJLSH-OCTHSLKYSA-N	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(20:3/16:1)	Phosphatidylcholine(20:3n9/16:1n7)	(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(36:4)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08365;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H80NO8P;	;pmid	24023812
chebi:124355				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		554.660	InChI=1S/C28H34N4O6S/c1-18-15-32(19(2)17-33)27(34)22-12-8-14-24(26(22)38-25(18)16-31(3)39(4,36)37)30-28(35)29-23-13-7-10-20-9-5-6-11-21(20)23/h5-14,18-19,25,33H,15-17H2,1-4H3,(H2,29,30,35)/t18-,19-,25-/m0/s1	C28H34N4O6S	OUJIUWARBQHZER-MHPIHPPYSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO				lincs	LSM-35797;	;formula	C28H34N4O6S
chebi:100812				LSM-12186		InChI=1S/C31H36N2O6/c1-21-17-33(22(2)19-34)30(35)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-38-29(21)18-32(3)31(36)39-25-15-13-24(37-4)14-16-25/h5-16,21-22,29,34H,17-20H2,1-4H3/t21-,22+,29-/m1/s1	C31H36N2O6	532.629	FTPUTVYFFNSJIR-UETOGOEVSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OC4=CC=C(C=C4)OC)[C@@H](C)CO		chebi:51683		lincs	LSM-12186;	;formula	C31H36N2O6
chebi:72058				phosphatidylserine 34:1(1-)		C40H75NO10P	760.9980	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS(34:1)	PS 34:1	phosphatidylserine(34:1)		chebi:57262		formula	C40H75NO10P
chebi:33147				pentaphene		278.34656	C22H14	pentaphene	InChI=1S/C22H14/c1-3-7-17-13-21-19(11-15(17)5-1)9-10-20-12-16-6-2-4-8-18(16)14-22(20)21/h1-14H	JQQSUOJIMKJQHS-UHFFFAOYSA-N	2,3:6,7-dibenzphenanthrene	c1ccc2cc3c(ccc4cc5ccccc5cc34)cc2c1				beilstein	2051200;	;cas	222-93-5;	;formula	C22H14
chebi:83889				N-(2-hydroxypentacosenoyl)-D-galactosylsphingosine		D-galactosyl-N-(2-hydroxypentacosenoyl)sphing-4-enine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*]	N-(2-hydroxypentacosenoyl)-D-galactosylsphing-4-enine	D-galactosyl-N-(2-hydroxypentacosenoyl)sphingosine	N-(2-hydroxy-pentacosenoyl)-D-galactosyl-sphing-4-enine	C49H93NO9	840.2640	2-OH-C25:1 galactosylceramide		chebi:83866		formula	C49H93NO9
chebi:49085		chebi:21640		N-acyl-D-glutamic acid		N-acyl-D-glutamic acids	174.13140	OC(=O)CC[C@@H](NC([*])=O)C(O)=O	C6H8NO5R	N-acyl-D-glutamic acid		chebi:15778		kegg	C06379;	;formula	C6H8NO5R
chebi:29773				aminooxidanide		InChI=1S/H2NO/c1-2/h1H2/q-1	H2NO	dihydridooxidonitrate(1-)	[H]N([H])[O-]	ZXKINMCYCKHYFR-UHFFFAOYSA-N	aminooxidanide	32.02202	[H2NO](-)	azanolate				formula	H2NO
chebi:113156				2-furancarboxylic acid [4-[[[1,3-dimethyl-2,6-dioxo-7-(phenylmethyl)-8-purinyl]hydrazinylidene]methyl]phenyl] ester		GSRCZINUQSKFQB-UHFFFAOYSA-N	C26H22N6O5	InChI=1S/C26H22N6O5/c1-30-22-21(23(33)31(2)26(30)35)32(16-18-7-4-3-5-8-18)25(28-22)29-27-15-17-10-12-19(13-11-17)37-24(34)20-9-6-14-36-20/h3-15H,16H2,1-2H3,(H,28,29)	498.491	CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NN=CC3=CC=C(C=C3)OC(=O)C4=CC=CO4)CC5=CC=CC=C5				lincs	LSM-24567;	;formula	C26H22N6O5
chebi:83633				(R)-dinoseb		2-[(2R)-butan-2-yl]-4,6-dinitrophenol	C10H12N2O5	OWZPCEFYPSAJFR-ZCFIWIBFSA-N	InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3/t6-/m1/s1	240.21270	CC[C@@H](C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O		chebi:83632		reaxys	3211810;	;formula	C10H12N2O5
chebi:39355				2,2,3,3-tetramethylcyclopropanecarboxylic acid		C8H14O2	CC1(C)C(C(O)=O)C1(C)C	SFHVXKNMCGSLAR-UHFFFAOYSA-N	2,2,3,3-tetramethylcyclopropanecarboxylic acid	InChI=1S/C8H14O2/c1-7(2)5(6(9)10)8(7,3)4/h5H,1-4H3,(H,9,10)	142.19556		chebi:25384		cas	15641-58-4;	;formula	C8H14O2
chebi:130853				[(2S,3R)-1-(cyclopropylmethyl)-3-[4-(2-methoxyphenyl)phenyl]-6-methylsulfonyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol		SZNRLOSZMNIQEX-FYYLOGMGSA-N	C24H30N2O4S	COC1=CC=CC=C1C2=CC=C(C=C2)[C@@H]3[C@H](N(C34CN(C4)S(=O)(=O)C)CC5CC5)CO	InChI=1S/C24H30N2O4S/c1-30-22-6-4-3-5-20(22)18-9-11-19(12-10-18)23-21(14-27)26(13-17-7-8-17)24(23)15-25(16-24)31(2,28)29/h3-6,9-12,17,21,23,27H,7-8,13-16H2,1-2H3/t21-,23-/m1/s1	442.573				lincs	LSM-42402;	;formula	C24H30N2O4S
chebi:122642				1-(2-methoxyphenyl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		470.562	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-21-11-10-18(12-19(21)24(30)29(3)14-23(16)33-5)27-25(31)28-20-8-6-7-9-22(20)32-4/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17-,23-/m0/s1	DUFFUDYVDPDMOF-QQMNAOGKSA-N	C25H34N4O5		chebi:24995		lincs	LSM-34085;	;formula	C25H34N4O5
chebi:16474		chebi:13399	chebi:13400	chebi:44286	chebi:7425	chebi:21904		NADPH		Reduced nicotinamide adenine dinucleotide phosphate	reduced nicotinamide-adenine dinucleotide phosphate	745.42116	2'-O-phosphonoadenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}	TPNH	dihydronicotinamide-adenine dinucleotide phosphate	InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	NADPH	NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	C21H30N7O17P3	ACFIXJIJDZMPPO-NNYOXOHSSA-N	NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE		chebi:13392	chebi:25523		cas	53-57-6;	;pdbechem	NDP;	;kegg	C00005;	;hmdb	HMDB00221;	;knapsack	C00019545;	;formula	C21H30N7O17P3;	;beilstein	77911;	;ymdb	YMDB00426;	;pmid	16884311	8627598	17371809;	;ecmdb	ECMDB04111;	;come	MOL000028
chebi:61357				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp		853.77080	Lacto-N-fucopentaitol I	(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	LNFP I	InChI=1S/C32H55NO25/c1-7-14(39)18(43)22(47)30(50-7)58-27-19(44)15(40)9(3-34)54-32(27)56-25-13(33-8(2)38)29(52-10(4-35)16(25)41)57-26-17(42)11(5-36)53-31(23(26)48)55-24-12(6-37)51-28(49)21(46)20(24)45/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16+,17-,18+,19-,20+,21+,22-,23+,24+,25+,26-,27+,28?,29-,30-,31-,32-/m0/s1	Lacto-N-fucopentaose I	LNF-I	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	C32H55NO25	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc	FZIVHOUANIQOMU-YIHIYSSUSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	H type I	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose				kegg	G00535;	;pmid	11425797	3397933	2413844	15158661	3274083	8675304	2776132	15262925	9271064	1695678;	;formula	C32H55NO25;	;reaxys	6050700
chebi:110937				1-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C30H44N4O5	540.695	OWRRZEUGKXIWTQ-TUEWKVEFSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h6-8,12-15,17,21-23,28,35H,9-11,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22+,23+,28+/m0/s1		chebi:24995		lincs	LSM-22381;	;formula	C30H44N4O5
chebi:117347				2-[(1S,3R,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		RSFFUNGNZPVVNQ-ODQDCYGBSA-N	InChI=1S/C27H27FN4O5/c28-21-6-1-2-7-22(21)32-27(35)31-16-8-9-23-19(11-16)20-12-18(36-24(15-33)26(20)37-23)13-25(34)30-14-17-5-3-4-10-29-17/h1-11,18,20,24,26,33H,12-15H2,(H,30,34)(H2,31,32,35)/t18-,20-,24+,26+/m1/s1	C27H27FN4O5	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC5=CC=CC=N5	506.527				lincs	LSM-28796;	;formula	C27H27FN4O5
chebi:111697				N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		508.653	C29H40N4O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	FYESYKULLQIDLV-ISCCLHIJSA-N	InChI=1S/C29H40N4O4/c1-20-16-33(21(2)19-34)29(36)25-15-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)37-27(20)18-32(3)17-22-7-5-4-6-8-22/h9-15,20-22,27,34H,4-8,16-19H2,1-3H3,(H,31,35)/t20-,21+,27-/m0/s1		chebi:25529		lincs	LSM-23111;	;formula	C29H40N4O4
chebi:61207				anileridine(2+)		1-[2-(4-ammoniophenyl)ethyl]-4-(ethoxycarbonyl)-4-phenylpiperidinium	InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3/p+2	CCOC(=O)C1(CC[NH+](CCc2ccc([NH3+])cc2)CC1)c1ccccc1	N-(beta-(p-aminophenyl)ethyl)-4-phenyl-4-carbethoxypiperidine(2+)	N-beta-(p-aminophenyl)ethylnormeperidine(2+)	LKYQLAWMNBFNJT-UHFFFAOYSA-P	C22H30N2O2	ethyl 1-[2-(4-ammoniophenyl)ethyl]-4-phenylpiperidinium-4-carboxylate	ethyl 1-(4-aminophenethyl)-4-phenylisonipecotate(2+)	354.48580				formula	C22H30N2O2
chebi:62385				CII259-273		GIAGFK(GalO)GEQGPKGET	Gly-Ile-Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr	KHJYKJGDCZJYGX-ZOHMYHBWSA-N	CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O	glycyl-L-isoleucyl-L-alanylglycyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	InChI=1S/C70H112N18O28/c1-5-34(2)55(86-48(92)28-73)68(112)79-35(3)60(104)75-29-51(95)82-44(26-37-12-7-6-8-13-37)66(110)84-40(17-16-38(27-72)115-70-59(103)58(102)57(101)46(33-89)116-70)62(106)77-31-49(93)80-42(19-22-53(97)98)64(108)83-41(18-21-47(74)91)63(107)78-32-52(96)88-25-11-15-45(88)67(111)85-39(14-9-10-24-71)61(105)76-30-50(94)81-43(20-23-54(99)100)65(109)87-56(36(4)90)69(113)114/h6-8,12-13,34-36,38-46,55-59,70,89-90,101-103H,5,9-11,14-33,71-73H2,1-4H3,(H2,74,91)(H,75,104)(H,76,105)(H,77,106)(H,78,107)(H,79,112)(H,80,93)(H,81,94)(H,82,95)(H,83,108)(H,84,110)(H,85,111)(H,86,92)(H,87,109)(H,97,98)(H,99,100)(H,113,114)/t34-,35-,36+,38+,39-,40-,41-,42-,43-,44-,45-,46+,55-,56-,57-,58-,59+,70+/m0/s1	C70H112N18O28	GlyIleAlaGlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr	1653.74210		chebi:24396		pmid	17944452	21423632;	;formula	C70H112N18O28;	;reaxys	11288136
chebi:98931				4-chloro-N-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide		C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@@H](CN(C)CC2=C(C=CC(=C2)F)F)OC	InChI=1S/C23H31ClF2N2O4S/c1-16(23(32-4)14-27(3)13-18-11-20(25)7-10-22(18)26)12-28(17(2)15-29)33(30,31)21-8-5-19(24)6-9-21/h5-11,16-17,23,29H,12-15H2,1-4H3/t16-,17+,23+/m0/s1	505.020	UIWWHFNWICLZIF-YGKZAACZSA-N	C23H31ClF2N2O4S		chebi:35358		lincs	LSM-10310;	;formula	C23H31ClF2N2O4S
chebi:62061				alpha-D-Rhap-(1->2)-[alpha-D-Rhap-(1->3)]-alpha-D-Rhap		C18H32O13	6-deoxy-alpha-D-mannopyranosyl-(1->2)-[6-deoxy-alpha-D-mannopyranosyl-(1->3)]-6-deoxy-alpha-D-mannopyranose	alpha-D-Rha-(1->2)-[alpha-D-Rha-(1->3)]-alpha-D-Rha	456.43890	InChI=1S/C18H32O13/c1-4-7(19)10(22)12(24)17(28-4)30-14-9(21)6(3)27-16(26)15(14)31-18-13(25)11(23)8(20)5(2)29-18/h4-26H,1-3H3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1	C[C@H]1O[C@H](O[C@@H]2[C@@H](O)O[C@H](C)[C@@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	alpha-D-Rha-(1-2)-[alpha-D-Rha-(1-3)]-alpha-D-Rha	alpha-D-rhamnopyranosyl-(1->2)-[alpha-D-rhamnopyranosyl-(1->3)]-alpha-D-rhamnopyranose	FLQJAMBLHDQHJK-NAVBLJQLSA-N				pmid	8932301;	;formula	C18H32O13
chebi:103474				1-[1-[2-[(2S,5R,6R)-5-amino-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-triazolyl]-1-cyclopentanol		InChI=1S/C15H26N4O3/c16-12-4-3-11(22-13(12)10-20)5-8-19-9-14(17-18-19)15(21)6-1-2-7-15/h9,11-13,20-21H,1-8,10,16H2/t11-,12+,13-/m0/s1	C1CCC(C1)(C2=CN(N=N2)CC[C@@H]3CC[C@H]([C@@H](O3)CO)N)O	YQJUMYRMLUKMMH-XQQFMLRXSA-N	C15H26N4O3	310.393				lincs	LSM-14818;	;formula	C15H26N4O3
chebi:17158		chebi:6875	chebi:25303	chebi:11643	chebi:14599		methylglyoxal		[H]C(=O)C(C)=O	alpha-ketopropionaldehyde	2-Oxopropanal	Methylglyoxal	Pyruvic aldehyde	1,2-propanedione	2-oxopropionaldehyde	AIJULSRZWUXGPQ-UHFFFAOYSA-N	acetylformaldehyde	CH3COCHO	72.06266	C3H4O2	2-Ketopropionaldehyde	InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3	Pyruvaldehyde	acetylformyl	2-oxopropanal		chebi:27659	chebi:26282		wikipedia	Methylglyoxal;	;cas	78-98-8;	;kegg	C00546;	;formula	C3H4O2;	;beilstein	906750;	;pmid	11504881	20096340	10373458	24040205	17103372	9506998	26861824	24168114	23543734	22983866	19202315	10723098	23845007	15520007;	;knapsack	C00007562;	;reaxys	906750
chebi:132384				wilfordinine B		GGYHKBFLZJPIPM-RBHPRBKBSA-N	C38H47NO19	821.777	[C@@]1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C5=C([C@H]1C)C=CN=C5)=O)(C)O4)C)[H])=O)(C)O	InChI=1S/C38H47NO19/c1-16-23-11-12-39-13-24(23)32(46)51-14-34(8)25-26(52-18(3)41)30(55-21(6)44)37(15-50-17(2)40)31(56-22(7)45)27(53-19(4)42)29(57-33(47)35(16,9)48)36(10,49)38(37,58-34)28(25)54-20(5)43/h11-13,16,25-31,48-49H,14-15H2,1-10H3/t16-,25-,26-,27+,28-,29+,30-,31+,34+,35-,36+,37-,38+/m1/s1		chebi:25106	chebi:47622		cas	262599-03-1;	;knapsack	C00046977;	;formula	C38H47NO19
chebi:111466				N-(2,6-dimethylphenyl)-1-methyl-2,2,4-trioxo-3-thieno[3,2-c]thiazinecarboxamide		C16H16N2O4S2	YPGZJJDHEDVKFE-UHFFFAOYSA-N	364.442	CC1=C(C(=CC=C1)C)NC(=O)C2C(=O)C3=C(C=CS3)N(S2(=O)=O)C	InChI=1S/C16H16N2O4S2/c1-9-5-4-6-10(2)12(9)17-16(20)15-13(19)14-11(7-8-23-14)18(3)24(15,21)22/h4-8,15H,1-3H3,(H,17,20)				lincs	LSM-22922;	;formula	C16H16N2O4S2
chebi:116387				2-(2-chloro-1-oxoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid methyl ester		COC(=O)C1CC2=CC=CC=C2CN1C(=O)CCl	YOYAEGIJBAENNO-UHFFFAOYSA-N	InChI=1S/C13H14ClNO3/c1-18-13(17)11-6-9-4-2-3-5-10(9)8-15(11)12(16)7-14/h2-5,11H,6-8H2,1H3	C13H14ClNO3	267.709		chebi:46874		lincs	LSM-27841;	;formula	C13H14ClNO3
chebi:68166				rel-(-)-(7S,7'R,8S,8'R)-4,4'-dihydroxy-3,3',5'-trimethoxy-7,7'-epoxylignan		C21H26O6	COc1cc(ccc1O)[C@H]1O[C@H]([C@H](C)[C@@H]1C)c1cc(OC)c(O)c(OC)c1	KBIHHHDCLJQNHG-YGGHMXSPSA-N	rel-4-[(2R,3R,4S,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol	374.42750	InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3/t11-,12+,20-,21+/m0/s1		chebi:51681		pmid	21627109;	;formula	C21H26O6;	;reaxys	21646976
chebi:5409				glucolimnanthin(1-)		Glucolimnanthin	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/CC2=CC(=CC=C2)OC	1-S-[(1Z)-2-(3-methoxyphenyl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose	InChI=1S/C15H21NO10S2/c1-24-9-4-2-3-8(5-9)6-11(16-26-28(21,22)23)27-15-14(20)13(19)12(18)10(7-17)25-15/h2-5,10,12-15,17-20H,6-7H2,1H3,(H,21,22,23)/p-1/b16-11-/t10-,12-,13+,14-,15+/m1/s1	RYDIUEJGEAUJAI-OOMJLXHVSA-M	3-methoxybenzylglucosinolate	C15H20NO10S2	438.453		chebi:36452		beilstein	4044035;	;kegg	C08414;	;formula	C15H20NO10S2;	;cas	111810-95-8;	;reaxys	4044035;	;knapsack	C00001475
chebi:38142				1,2-dihydronaphthalene		C10H10	C1Cc2ccccc2C=C1	Delta(1)-dialin	1,2-dialin	KEIFWROAQVVDBN-UHFFFAOYSA-N	InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-3,5-7H,4,8H2	130.18640	1,2-dihydronaphthalene		chebi:38141		beilstein	1851372;	;formula	C10H10;	;gmelin	533563;	;cas	447-53-0;	;pmid	21721635;	;reaxys	1851372
chebi:17902		chebi:12497	chebi:7258	chebi:21691	chebi:12594		N-carbamoylputrescine		N-Carbamoylputrescine	InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)	NCCCCNC(N)=O	1-(4-aminobutyl)urea	C5H13N3O	131.17634	YANFYYGANIYHGI-UHFFFAOYSA-N	N-carbamoylputrescine				cas	6851-51-0;	;kegg	C00436;	;knapsack	C00001404;	;formula	C5H13N3O
chebi:95118				2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile		ZSZFUDFOPOMEET-UHFFFAOYSA-N	407.638	InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)	C1=CC(=CC=C1C(C#N)C2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl	C17H9Cl3N4O2		chebi:18379		lincs	LSM-6383;	;formula	C17H9Cl3N4O2
chebi:100657				2-[(2R,4aR,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(dimethylamino)propyl]acetamide		482.596	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)NCCCN(C)C	C22H34N4O6S	CDAYNQARGBNMSE-POAQFYNOSA-N	InChI=1S/C22H34N4O6S/c1-25(2)11-5-10-23-21(27)13-16-7-8-18-20(32-16)14-31-19-9-6-15(24-33(4,29)30)12-17(19)22(28)26(18)3/h6,9,12,16,18,20,24H,5,7-8,10-11,13-14H2,1-4H3,(H,23,27)/t16-,18-,20+/m1/s1		chebi:35358		lincs	LSM-12031;	;formula	C22H34N4O6S
chebi:95773				4-fluoro-N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		C26H29FN4O5S	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	InChI=1S/C26H29FN4O5S/c1-17-14-31(18(2)16-32)26(33)23-12-20(19-8-10-28-11-9-19)13-29-25(23)36-24(17)15-30(3)37(34,35)22-6-4-21(27)5-7-22/h4-13,17-18,24,32H,14-16H2,1-3H3/t17-,18-,24+/m0/s1	528.598	OLGOXCLKPVLFFW-LLJLJFOGSA-N				lincs	LSM-7152;	;formula	C26H29FN4O5S
chebi:111716				4-[[[(2S,3S)-10-[[cyclopropyl(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C28H35N3O6	JIVQHRCMRGEILI-HOOSLVGPSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	InChI=1S/C28H35N3O6/c1-17-13-31(18(2)16-32)27(34)22-5-4-6-23(29-26(33)20-11-12-20)25(22)37-24(17)15-30(3)14-19-7-9-21(10-8-19)28(35)36/h4-10,17-18,20,24,32H,11-16H2,1-3H3,(H,29,33)(H,35,36)/t17-,18+,24+/m0/s1	509.595		chebi:22723		lincs	LSM-23130;	;formula	C28H35N3O6
chebi:130160				LSM-41710		InChI=1S/C22H33N3O3/c1-6-8-16-9-11-17(12-10-16)21-18(13-24(5)20(27)7-2)25(19(21)14-26)22(28)23-15(3)4/h6,8-12,15,18-19,21,26H,7,13-14H2,1-5H3,(H,23,28)/t18-,19+,21+/m0/s1	387.517	C22H33N3O3	YDHFMTCRVQBOGL-QKNQBKEWSA-N	CCC(=O)N(C)C[C@H]1[C@H]([C@H](N1C(=O)NC(C)C)CO)C2=CC=C(C=C2)C=CC				lincs	LSM-41710;	;formula	C22H33N3O3
chebi:97910				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridine-3-carbonyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C27H36N4O5/c1-6-8-25(32)29-21-10-11-22-23(13-21)36-17-19(3)31(26(33)20-9-7-12-28-14-20)15-18(2)24(35-5)16-30(4)27(22)34/h7,9-14,18-19,24H,6,8,15-17H2,1-5H3,(H,29,32)/t18-,19+,24+/m0/s1	IERCBNABLGDWRK-XLNZFTOWSA-N	496.600	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CN=CC=C3)C)OC)C	C27H36N4O5		chebi:24995		lincs	LSM-9289;	;formula	C27H36N4O5
chebi:27713		chebi:11054	chebi:408	chebi:18761		(5S)-5-amino-3-oxohexanoic acid		(S)-5-Amino-3-oxohexanoate	InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1	145.15648	(S)-5-amino-3-oxohexanoate	C[C@H](N)CC(=O)CC(O)=O	FAASBXNEOGMQHS-BYPYZUCNSA-N	C6H11NO3	(S)-5-amino-3-oxo-hexanoic acid	(5S)-5-amino-3-oxohexanoic acid		chebi:35931	chebi:47881		pdbechem	KMH;	;kegg	C03656;	;formula	C6H11NO3;	;lipid_maps_instance	LMFA01060173
chebi:74885				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-Gly		alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc-Gly	1940.71700	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)OC1NCC(O)=O	InChI=1S/C72H121N3O57/c1-15(85)74-29-40(98)54(24(11-83)114-62(29)73-3-28(87)88)125-63-30(75-16(2)86)41(99)55(25(12-84)122-63)126-68-53(111)57(128-71-61(48(106)37(95)22(9-81)120-71)132-72-60(47(105)36(94)23(10-82)121-72)131-67-51(109)44(102)33(91)19(6-78)117-67)39(97)27(124-68)13-112-64-52(110)56(127-70-59(46(104)35(93)21(8-80)119-70)130-66-50(108)43(101)32(90)18(5-77)116-66)38(96)26(123-64)14-113-69-58(45(103)34(92)20(7-79)118-69)129-65-49(107)42(100)31(89)17(4-76)115-65/h17-27,29-73,76-84,89-111H,3-14H2,1-2H3,(H,74,85)(H,75,86)(H,87,88)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54-,55-,56+,57+,58+,59+,60+,61+,62?,63+,64+,65-,66-,67-,68+,69+,70-,71-,72-/m1/s1	C72H121N3O57	N-{alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosaminyl}-glycine	Man9GlcNAc2-Gly	N-{alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl}-glycine	JTIXUSVRTWAVBV-GOOMLVFQSA-N				pmid	23708606;	;formula	C72H121N3O57
chebi:62590				(2R)-2-[(1R)-1-hydroxy-18-\{(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl\}octadecyl]hexacosanoic acid		1254.24100	InChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-82(85(87)88)83(86)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-80-78-81(80)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-84(89-4)79(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)/t79-,80+,81-,82+,83+,84-/m0/s1	(2R)-2-[(1R)-1-hydroxy-18-{(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid	AAIWMXAOKUXQTP-VYWHOSGGSA-N	CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O	C85H168O4		chebi:62583		reaxys	10760841;	;formula	C85H168O4;	;pmid	20875402
chebi:105526				1-(3-fluorophenyl)-3-[1-[(4-methyl-1-piperazinyl)-oxomethyl]cyclohexyl]urea		ITDYIZHUKNXDFG-UHFFFAOYSA-N	362.442	InChI=1S/C19H27FN4O2/c1-23-10-12-24(13-11-23)17(25)19(8-3-2-4-9-19)22-18(26)21-16-7-5-6-15(20)14-16/h5-7,14H,2-4,8-13H2,1H3,(H2,21,22,26)	CN1CCN(CC1)C(=O)C2(CCCCC2)NC(=O)NC3=CC(=CC=C3)F	C19H27FN4O2		chebi:51569		lincs	LSM-16889;	;formula	C19H27FN4O2
chebi:102829				LSM-14175		CN1[C@@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)C(=O)N(C)C)[C@H]1[C@H]([C@@H]2CO)C(=O)NCC(F)(F)F	KOJKRQVKKNDDMT-LMCOJAPRSA-N	C24H27F3N4O4	InChI=1S/C24H27F3N4O4/c1-29(2)22(34)14-6-4-5-13(9-14)15-7-8-17-20-19(21(33)28-12-24(25,26)27)16(11-32)18(30(20)3)10-31(17)23(15)35/h4-9,16,18-20,32H,10-12H2,1-3H3,(H,28,33)/t16-,18-,19+,20+/m1/s1	492.492				lincs	LSM-14175;	;formula	C24H27F3N4O4
chebi:90384				alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)		[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(CO)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6O)CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)OC[C@@H]([C@@H](*)O)NC(=O)*)O)O)O)NC(C)=O)O[C@@H]8O[C@H]([C@H]([C@H]([C@@H]8O)O)O)C)O)NC(=O)C)O	alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	VI3NeuGcIII3Fuc-nLc6(1-)	1624.440	alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(1-)	C61H99N4O46R2		chebi:79346		pmid	12626397;	;formula	C61H99N4O46R2
chebi:50452				6-hydroxy-3-isopropenylheptanoic acid		6-hydroxy-3-isopropenylenanthic acid	NQYDFAGFKCSWGI-UHFFFAOYSA-N	InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)	186.24812	6-hydroxy-3-(prop-1-en-2-yl)heptanoic acid	6-hydroxy-3-(1-methylethenyl)enanthic acid	CC(O)CCC(CC(O)=O)C(C)=C	C10H18O3	6-hydroxy-3-(1-methylethenyl)heptanoic acid		chebi:35819	chebi:24654	chebi:59554		formula	C10H18O3;	;lipid_maps_instance	LMFA01050371
chebi:45957				2-(acetylamino)naphthalene-1,5-disulfonic acid		CC(=O)Nc1ccc2c(cccc2c1S(O)(=O)=O)S(O)(=O)=O	C12H11NO7S2	WGOQGHNONXFNJQ-UHFFFAOYSA-N	2-acetamidonaphthalene-1,5-disulfonic acid	InChI=1S/C12H11NO7S2/c1-7(14)13-10-6-5-8-9(12(10)22(18,19)20)3-2-4-11(8)21(15,16)17/h2-6H,1H3,(H,13,14)(H,15,16,17)(H,18,19,20)	345.34800		chebi:36336		pdb	1C5C;	;pmid	11183784;	;formula	C12H11NO7S2
chebi:59977				neopentyl glycosyl pyrrole		1-(2,2-dimethylpropyl)-3-(1,2,3-trihydroxypropyl)-1H-pyrrole-2-carbaldehyde	C13H21NO4	255.31010	InChI=1S/C13H21NO4/c1-13(2,3)8-14-5-4-9(10(14)6-15)12(18)11(17)7-16/h4-6,11-12,16-18H,7-8H2,1-3H3	CC(C)(C)Cn1ccc(C(O)C(O)CO)c1C=O	SCHOZSZMRGHVKQ-UHFFFAOYSA-N				pmid	1556177	2917974;	;formula	C13H21NO4
chebi:62509				2-O-(alpha-D-glucopyranosyl)-D-glyceric acid		C9H16O9	D-glyceric acid 2-O-(alpha-D-glucopyranoside)	InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4-,5-,6+,7-,9-/m1/s1	OC[C@H]1O[C@H](O[C@H](CO)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	DDXCFDOPXBPUJC-CECBSOHTSA-N	(2R)-2-(alpha-D-glucopyranosyloxy)-3-hydroxypropanoic acid	O-alpha-D-glucopyranosyl-(1->2)-D-glyceric acid	268.21790	(R)-2-O-alpha-D-glucopyranosyl glyceric acid		chebi:22390	chebi:61355		reaxys	1651027;	;formula	C9H16O9;	;pmid	20061481	17369297
chebi:6482				linuron		InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)	C9H10Cl2N2O2	CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1	XKJMBINCVNINCA-UHFFFAOYSA-N	3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea	N'-(3,4-dichlorophenyl)-N-methoxy-N-methyl Urea	249.09400	1-Methoxy-1-methyl-3-(3,4-dichlorophenyl)urea		chebi:23697		pesticides	linuron;	;kegg	C11007;	;formula	C9H10Cl2N2O2;	;cas	330-55-2;	;pmid	24410802	25238184	23586778;	;reaxys	2128725
chebi:8589				Protoemetine		CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC=O	InChI=1S/C19H27NO3/c1-4-13-12-20-7-5-15-10-18(22-2)19(23-3)11-16(15)17(20)9-14(13)6-8-21/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3/t13-,14-,17-/m0/s1	BBVFHYCHEWCGBH-ZQIUZPCESA-N	Protoemetine	317.423	C19H27NO3				cas	549-91-7;	;kegg	C11816;	;knapsack	C00027472;	;formula	C19H27NO3
chebi:68776				2-methyl-3-hydroxy indole		InChI=1S/C9H17NO/c1-6-9(11)7-4-2-3-5-8(7)10-6/h6-11H,2-5H2,1H3	BAJSYQSGRKBMEZ-UHFFFAOYSA-N	C9H17NO	CC1NC2CCCCC2C1O	155.23740				pmid	22112725;	;formula	C9H17NO
chebi:111382				6-methoxy-3-[[2-oxolanylmethyl-[1-[1-(phenylmethyl)-5-tetrazolyl]propyl]amino]methyl]-1H-quinolin-2-one		CCC(C1=NN=NN1CC2=CC=CC=C2)N(CC3CCCO3)CC4=CC5=C(C=CC(=C5)OC)NC4=O	488.582	InChI=1S/C27H32N6O3/c1-3-25(26-29-30-31-33(26)16-19-8-5-4-6-9-19)32(18-23-10-7-13-36-23)17-21-14-20-15-22(35-2)11-12-24(20)28-27(21)34/h4-6,8-9,11-12,14-15,23,25H,3,7,10,13,16-18H2,1-2H3,(H,28,34)	GGNAEMSQXQYFTF-UHFFFAOYSA-N	C27H32N6O3				lincs	LSM-22838;	;formula	C27H32N6O3
chebi:69497				Sphaeropsidin E		InChI=1S/C20H32O3/c1-6-19(4)11-13(22)16-15(17(19)23)12(21)10-14-18(2,3)8-7-9-20(14,16)5/h6,12-14,17,21-23H,1,7-11H2,2-5H3/t12-,13+,14+,17-,19+,20+/m1/s1	320.46630	C20H32O3	[H][C@@]12C[C@@H](O)C3=C([C@@H](O)C[C@](C)(C=C)[C@@H]3O)[C@@]1(C)CCCC2(C)C	PEVPTRLNHNJRMF-FKSZAOESSA-N				pmid	21999655	22124378;	;formula	C20H32O3
chebi:29248				bromite		InChI=1S/BrHO2/c2-1-3/h(H,2,3)/p-1	111.90280	BrO2	[O-]Br=O	[BrO2](-)	DKSMCEUSSQTGBK-UHFFFAOYSA-M	bromite	dioxidobromate(1-)				formula	BrO2
chebi:35868				hydroxy monocarboxylic acid		hydroxy acid	hydroxy monocarboxylic acids		chebi:24669	chebi:25384		formula	
chebi:118533				2-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]benzamide		425.457	USSZBVMKFITLQI-PBEJRMEISA-N	C1C[C@@H]([C@@H](O[C@H]1CCN2C=C(N=N2)C3=CN=CC=C3)CO)NC(=O)C4=CC=CC=C4F	C22H24FN5O3	InChI=1S/C22H24FN5O3/c23-18-6-2-1-5-17(18)22(30)25-19-8-7-16(31-21(19)14-29)9-11-28-13-20(26-27-28)15-4-3-10-24-12-15/h1-6,10,12-13,16,19,21,29H,7-9,11,14H2,(H,25,30)/t16-,19+,21+/m1/s1				lincs	LSM-29982;	;formula	C22H24FN5O3
chebi:19610				2-hydroxy-4-hydroxymethylbenzylidenepyruvic acid		222.19410	OQOCDFNWSBHKBA-UHFFFAOYSA-N	4-[2-hydroxy-4-(hydroxymethyl)phenyl]-2-oxobut-3-enoic acid	C11H10O5	[H]C(=CC(=O)C(O)=O)c1ccc(CO)cc1O	InChI=1S/C11H10O5/c12-6-7-1-2-8(10(14)5-7)3-4-9(13)11(15)16/h1-5,12,14H,6H2,(H,15,16)		chebi:35910	chebi:33857		um-bbd_compid	c0709;	;formula	C11H10O5
chebi:145989				3-phosphonatoshikimate(3-)		InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5-,6+/m1/s1	251.10740	QYOJSKGCWNAKGW-PBXRRBTRSA-K	O[C@@H]1CC(=C[C@@H](OP([O-])([O-])=O)[C@H]1O)C([O-])=O	rel-(3R,4S,5R)-4,5-dihydroxy-3-(phosphonatooxy)cyclohex-1-ene-1-carboxylate	3-phosphonatoshikimate trianion	3-phosphoshikimate	C7H8O8P		chebi:36059		beilstein	4882573;	;formula	C7H8O8P
chebi:36835		chebi:71194		3alpha-hydroxy steroid		3alpha-hydroxy steroids	a 3alpha-hydroxysteroid		chebi:35681		formula	
chebi:27714		chebi:8679	chebi:78230	chebi:26449		6-acetyl-2-amino-3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one		XEAAIJWYCBLWNK-UHFFFAOYSA-N	6-Acetylhomopterin	6-Acetyldihydrohomopterin	221.21590	2-Amino-4-oxo-6-acetyl-7,8-dihydro-3H,9H-pyrimidodiazepine	InChI=1S/C9H11N5O2/c1-4(15)5-2-3-11-7-6(12-5)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16)	2-amino-6-acetyl-3,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-4-one	6-acetyl-2-amino-3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one	C9H11N5O2	CC(=O)C1=Nc2c(NCC1)nc(N)[nH]c2=O		chebi:51867		cas	80003-63-0;	;reaxys	4191851;	;pmid	7171579	16712527	2775176;	;formula	221.21590	C9H11N5O2;	;metacyc	A-PYRIMIDODIAZEPINE
chebi:95290				1-[(3R,9S,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C35H45FN4O7S	684.820	GEPQSEIVCGMSGO-GMNHBYEWSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-35(43)37-28-11-6-5-7-12-28)15-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)48(44,45)30-16-13-27(36)14-17-30/h5-7,11-18,20,24-26,33,41H,8-10,19,21-23H2,1-4H3,(H2,37,38,43)/t24-,25-,26+,33+/m0/s1		chebi:24995		lincs	LSM-6629;	;formula	C35H45FN4O7S
chebi:115662				N-[3-(4-chlorophenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]benzamide		CC1=NC2=CC=CC=C2N=C(C1C3=CC=C(C=C3)Cl)NC(=O)C4=CC=CC=C4	InChI=1S/C23H18ClN3O/c1-15-21(16-11-13-18(24)14-12-16)22(26-20-10-6-5-9-19(20)25-15)27-23(28)17-7-3-2-4-8-17/h2-14,21H,1H3,(H,26,27,28)	WQYDOUFKOYQSSS-UHFFFAOYSA-N	C23H18ClN3O	387.862				lincs	LSM-27119;	;formula	C23H18ClN3O
chebi:8920				Rutamarin		AWMHMGFGCLBSAY-SFHVURJKSA-N	InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3/t18-/m0/s1	Rutamarin	CC(=O)OC(C)(C)[C@@H]1Cc2cc3cc(c(=O)oc3cc2O1)C(C)(C)C=C	356.413	C21H24O5				cas	14882-94-1;	;kegg	C09308;	;knapsack	C00002495;	;formula	C21H24O5
chebi:130351				(1S)-N1'-(3,5-dimethyl-4-isoxazolyl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide		548.567	InChI=1S/C28H29FN6O5/c1-15-24(16(2)40-33-15)32-26(37)34-12-28(13-34)14-35(27(38)30-18-6-4-17(29)5-7-18)22(11-36)25-23(28)20-9-8-19(39-3)10-21(20)31-25/h4-10,22,31,36H,11-14H2,1-3H3,(H,30,38)(H,32,37)/t22-/m1/s1	C28H29FN6O5	CC1=C(C(=NO1)C)NC(=O)N2CC3(C2)CN([C@@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)C(=O)NC6=CC=C(C=C6)F	RGFHOENIHDBENQ-JOCHJYFZSA-N				lincs	LSM-41900;	;formula	C28H29FN6O5
chebi:70118				cornusalterin J		CO[C@H](C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C=C(C)C	CMYFKSGATOJENB-OKYHLYSZSA-N	C31H52O2	(3beta,13alpha,14beta,17alpha,20S,23R)-23-methoxylanosta-7,24-dien-3-ol	456.74340	InChI=1S/C31H52O2/c1-20(2)18-22(33-9)19-21(3)23-12-16-31(8)25-10-11-26-28(4,5)27(32)14-15-29(26,6)24(25)13-17-30(23,31)7/h10,18,21-24,26-27,32H,11-17,19H2,1-9H3/t21-,22-,23-,24-,26-,27-,29+,30-,31+/m0/s1		chebi:35681	chebi:25698		pmid	21182258;	;formula	C31H52O2;	;reaxys	21220909
chebi:48641				3-(4-methoxy-3-nitrophenyl)-1,3-oxazolidin-2-one		COc1ccc(cc1[N+]([O-])=O)N1CCOC1=O	3-(4-methoxy-3-nitrophenyl)-1,3-oxazolidine-2-one	InChI=1S/C10H10N2O5/c1-16-9-3-2-7(6-8(9)12(14)15)11-4-5-17-10(11)13/h2-3,6H,4-5H2,1H3	3-(4-methoxy-3-nitrophenyl)-1,3-oxazolidin-2-one	C10H10N2O5	NGTSNDUVTGWBIZ-UHFFFAOYSA-N	238.19680		chebi:48727		patent	EP1852414;	;formula	C10H10N2O5
chebi:89931				PC(P-18:1(11Z)/18:4(6Z,9Z,12Z,15Z))		PC(18:1/18:4)	PC(18:1w7/18:4w3)	Phosphatidylcholine(36:5)	PC(36:5)	GPCho(36:5)	Lecithin	Phosphatidylcholine(18:1n7/18:4n3)	1-(1-Enyl-vaccenoyl)-2-stearidonoyl-sn-glycero-3-phosphocholine	trimethyl(2-{[(2R)-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)azanium	PC aa C36:5	C44H78NO7P	DBMSAJFSJLCYLI-YAYDGDQKSA-N	GPCho(18:1/18:4)	Phosphatidylcholine(18:1/18:4)	Phosphatidylcholine(18:1w7/18:4w3)	PC(18:1n7/18:4n3)	GPCho(18:1w7/18:4w3)	764.068	GPCho(18:1n7/18:4n3)	C([C@@](CO/C=C\\CCCCCCCC/C=C\\CCCCCC)(OC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C44H78NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15-18,21,23,27,29,36,39,43H,6-8,10,12-14,19-20,22,24-26,28,30-35,37-38,40-42H2,1-5H3/b11-9-,17-15-,18-16-,23-21-,29-27-,39-36-/t43-/m1/s1		chebi:36313		hmdb	HMDB11280;	;formula	C44H78NO7P
chebi:77011				5-O-mycaminosyltylonolide		597.73730	(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside	5-O-(3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranosyl)-tylonolide	C31H51NO10	O-Mycaminosyltylonolide	5-O-beta-D-Mycaminosyltylonolide	InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3/b10-9+,17-13+/t18-,19+,20-,21+,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(C)=C\\[C@@H]1CO	WGUJDBLMJBJUQU-VKRLOHBMSA-N	Mycaminosyltylonolide		chebi:25105	chebi:17478	chebi:51689		kegg	C12002;	;formula	C31H51NO10;	;cas	61257-02-1;	;patent	US2006014707	WO2013076169	US4537957;	;metacyc	CPD-15944;	;reaxys	4730900
chebi:48528				3-[3-(trifluoromethyl)phenyl]propan-1-ol		QWXKQVIMGVVIBX-UHFFFAOYSA-N	3-[3-(trifluoromethyl)phenyl]propan-1-ol	InChI=1S/C10H11F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,2,4,6H2	C10H11F3O	204.18895	OCCCc1cccc(c1)C(F)(F)F		chebi:26279		beilstein	2967776;	;patent	EP2013209;	;reaxys	2967776;	;formula	C10H11F3O
chebi:84056				N-acetylisoleucine		DL-acetylalloisoleucine	CCC(C)C(NC(C)=O)C(O)=O	N-acetyl-DL-isoleucine	N-acetylisoleucine	173.20960	InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)	C8H15NO3	JDTWZSUNGHMMJM-UHFFFAOYSA-N				pmid	3473611;	;formula	C8H15NO3;	;reaxys	2249494
chebi:115175				1-(4-fluorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		SKVAANJMWULWKE-LJKQEARRSA-N	InChI=1S/C29H33FN6O5/c1-18-15-36(28(38)24-14-31-11-12-32-24)19(2)17-41-25-10-9-22(13-23(25)27(37)35(3)16-26(18)40-4)34-29(39)33-21-7-5-20(30)6-8-21/h5-14,18-19,26H,15-17H2,1-4H3,(H2,33,34,39)/t18-,19-,26-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4	564.609	C29H33FN6O5		chebi:24995		lincs	LSM-26635;	;formula	C29H33FN6O5
chebi:119766				2-cyclopropyl-2-hydroxy-6-mercapto-3-(3-methyl-1-pyridin-1-iumyl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile		C21H21N4O3S	409.483	InChI=1S/C21H20N4O3S/c1-13-3-2-10-24(12-13)19-18(14-4-8-16(9-5-14)25(27)28)17(11-22)20(29)23-21(19,26)15-6-7-15/h2-5,8-10,12,15,18-19,23,26H,6-7H2,1H3/p+1	CC1=C[N+](=CC=C1)C2C(C(=C(NC2(C3CC3)O)S)C#N)C4=CC=C(C=C4)[N+](=O)[O-]	NTWXZQUNPKISHY-UHFFFAOYSA-O				lincs	LSM-31210;	;formula	C21H21N4O3S
chebi:102239				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		JDHDHCLBKAEOSQ-VARILPKDSA-N	InChI=1S/C25H28F3N3O6/c1-35-9-8-29-22(33)12-17-11-19-18-10-16(6-7-20(18)37-23(19)21(13-32)36-17)31-24(34)30-15-4-2-14(3-5-15)25(26,27)28/h2-7,10,17,19,21,23,32H,8-9,11-13H2,1H3,(H,29,33)(H2,30,31,34)/t17-,19-,21+,23+/m0/s1	523.502	C25H28F3N3O6	COCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F				lincs	LSM-13595;	;formula	C25H28F3N3O6
chebi:127848				LSM-39404		InChI=1S/C23H31N3O5/c1-15-13-26(3)23(28)18-11-16(12-24)5-7-19(18)30-14-21-20(29-4)8-6-17(31-21)9-10-25(2)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17+,20-,21-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C	WOVPJXMLSNBLNW-ZHFAOOELSA-N	C23H31N3O5	429.510		chebi:24995		lincs	LSM-39404;	;formula	C23H31N3O5
chebi:83819				(25S)-3-oxocholest-4-en-26-oyl-CoA(4-)		QHTNQHCVKNUPEI-ZAXAEIALSA-J	1160.11000	(25S)-3-oxocholest-4-en-26-oyl-CoA	InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,28+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1	(25S)-3-oxocholest-4-en-26-oyl-coenzyme A(4-)	C48H72N7O18P3S	C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C		chebi:131622		pmid	24244004;	;formula	C48H72N7O18P3S
chebi:124210				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		C30H36F3N5O4	QDWNULGEXLCSRK-FXABVQRQSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	InChI=1S/C30H36F3N5O4/c1-18-14-38(20(3)17-39)29(41)23-7-6-8-24(34-28(40)25-13-19(2)35-37(25)5)27(23)42-26(18)16-36(4)15-21-9-11-22(12-10-21)30(31,32)33/h6-13,18,20,26,39H,14-17H2,1-5H3,(H,34,40)/t18-,20+,26+/m1/s1	587.634				lincs	LSM-35652;	;formula	C30H36F3N5O4
chebi:75660				(-)-epicatechin-(4alpha->8)-(-)-epicatechin-3'-O-gallate		InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2/t28-,31+,33-,34-,35-/m1/s1	O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1	(2R,2'R,3R,3'R,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,5,5',7,7'-pentahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3'-yl 3,4,5-trihydroxybenzoate	C37H30O16	VLFKNLZNDSEVBZ-XVRZFRGKSA-N	730.62450		chebi:37576		reaxys	8821770;	;formula	C37H30O16
chebi:122150				2-(3-chlorophenoxy)acetic acid [4-[(4-methylanilino)-oxomethyl]phenyl] ester		CC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)OC(=O)COC3=CC(=CC=C3)Cl	NBNJMDYTGMFMFV-UHFFFAOYSA-N	C22H18ClNO4	395.836	InChI=1S/C22H18ClNO4/c1-15-5-9-18(10-6-15)24-22(26)16-7-11-19(12-8-16)28-21(25)14-27-20-4-2-3-17(23)13-20/h2-13H,14H2,1H3,(H,24,26)		chebi:22702		lincs	LSM-33593;	;formula	C22H18ClNO4
chebi:52767				rhodamine red-X		CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC	XLXOKMFKGASILN-UHFFFAOYSA-N	671.82400	InChI=1S/C33H41N3O8S2/c1-5-35(6-2)23-13-16-26-29(20-23)44-30-21-24(36(7-3)8-4)14-17-27(30)33(26)28-18-15-25(22-31(28)46(41,42)43)45(39,40)34-19-11-9-10-12-32(37)38/h13-18,20-22,34H,5-12,19H2,1-4H3,(H-,37,38,41,42,43)	C33H41N3O8S2	5-[(5-carboxypentyl)sulfamoyl]-2-[6-(diethylamino)-3-(diethyliminio)-3H-xanthen-9-yl]benzenesulfonate				beilstein	9829276;	;formula	C33H41N3O8S2
chebi:129264				LSM-40815		C[C@H]1C(=O)N(CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	415.484	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)10-9-16-6-8-19(28-4)20(30-16)13-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16+,19+,20-/m0/s1	QGQQBUILFZGYME-NBPAUJCUSA-N	C22H29N3O5		chebi:24995		lincs	LSM-40815;	;formula	C22H29N3O5
chebi:31209				ampicillin trihydrate		C16H19N3O4S.3H2O	RXDALBZNGVATNY-CWLIKTDRSA-N	403.45172	C16H25N3O7S	[H]O[H].[H]O[H].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O	Principen	(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate	Penbritin	6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid trihydrate	Campicillin	InChI=1S/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1	Binotal	aminobenzylpenicillin trihydrate				beilstein	5399534;	;drugbank	DB00415;	;kegg	D01251;	;formula	C16H19N3O4S.3H2O	C16H25N3O7S;	;cas	7177-48-2
chebi:40889				4,5-dihydro-1,3-thiazol-2-amine		2-amino-Delta(2)-thiazoline	2-AMINOTHIAZOLINE	REGFWZVTTFGQOJ-UHFFFAOYSA-N	NC1=NCCS1	2-Amino-4,5-dihydrothiazole	2-Iminothiazolidine	2-Amino-2-thiazoline	102.15800	2-Amino-4,5-dihydrothiazoline	4,5-dihydro-1,3-thiazol-2-amine	4,5-Dihydro-2-thiazolamine	InChI=1S/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)	C3H6N2S				pdbechem	ATQ;	;formula	C3H6N2S;	;cas	1779-81-3;	;drugbank	DB02335;	;reaxys	105367;	;pmid	4023193	6037878
chebi:36544				sialodiosylceramide		sialodiosylceramides		chebi:28892		formula	
chebi:77156				gypenoside LXXV		gypenoside LXXV	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C	C42H72O13	785.01330	InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(54-37)20-52-36-34(50)32(48)30(46)24(19-43)53-36)22-11-16-41(7)29(22)23(44)18-27-39(5)15-13-28(45)38(3,4)26(39)12-17-40(27,41)6/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,39-,40+,41+,42-/m0/s1	(beta,12beta)-3,12-dihydroxydammar-24-en-20-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	YIYRCZFIJNGYOG-QINBLQPGSA-N		chebi:36836	chebi:22798		metacyc	CPD-15460;	;formula	C42H72O13;	;pmid	22805203	22911093	20622122	22450790	23717145
chebi:125700				[(3aR,4R,9bR)-8-(2-fluorophenyl)-5-methyl-1-[(4-methyl-4H-imidazol-2-yl)sulfonyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		C23H25FN4O3S	CC1C=NC(=N1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CC=CC=C5F)N([C@H]3CO)C	456.535	XWWQXQSAOXPZDK-YLUDRBKPSA-N	InChI=1S/C23H25FN4O3S/c1-14-12-25-23(26-14)32(30,31)28-10-9-17-21(13-29)27(2)20-8-7-15(11-18(20)22(17)28)16-5-3-4-6-19(16)24/h3-8,11-12,14,17,21-22,29H,9-10,13H2,1-2H3/t14?,17-,21+,22-/m1/s1				lincs	LSM-37269;	;formula	C23H25FN4O3S
chebi:62952				aminocyclopyrachlor		6-amino-5-chloro-2-cyclopropyl-4-pyrimidinecarboxylic acid	C8H8ClN3O2	6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid	aminocyclopyrachlore	Imprelis	InChI=1S/C8H8ClN3O2/c9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10/h3H,1-2H2,(H,13,14)(H2,10,11,12)	213.62100	KWAIHLIXESXTJL-UHFFFAOYSA-N	Nc1nc(nc(C(O)=O)c1Cl)C1CC1				wikipedia	Aminocyclopyrachlor;	;agr	IND44360965	IND44360966;	;formula	C8H8ClN3O2;	;cas	858956-08-8;	;reaxys	11329725;	;pmid	21594961	19063674	21384924
chebi:119901				N-[5-ethyl-3-[(4-methoxyphenyl)-oxomethyl]-2-thiophenyl]-2-(4-methyl-1-piperazinyl)acetamide		401.524	CCC1=CC(=C(S1)NC(=O)CN2CCN(CC2)C)C(=O)C3=CC=C(C=C3)OC	PGLUPFDXMXYLKD-UHFFFAOYSA-N	C21H27N3O3S	InChI=1S/C21H27N3O3S/c1-4-17-13-18(20(26)15-5-7-16(27-3)8-6-15)21(28-17)22-19(25)14-24-11-9-23(2)10-12-24/h5-8,13H,4,9-12,14H2,1-3H3,(H,22,25)		chebi:76224		lincs	LSM-31345;	;formula	C21H27N3O3S
chebi:25848				pantothenic acids				chebi:37622		formula	
chebi:77599				(S)-tosufloxacin tosylate hydrate		7-[(3S)-3-aminopyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid 4-methylbenzenesulfonate--water (1/1)	(S)-tosufloxacin monotosylate monohydrate	C26H25F3N4O7S	(3S)-1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium 4-methylbenzenesulfonate--water (1/1)	SSULTCPIIYRGFQ-XRIOVQLTSA-N	O.Cc1ccc(cc1)S(O)(=O)=O.N[C@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F	InChI=1S/C19H15F3N4O3.C7H8O3S.H2O/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25;1-6-2-4-7(5-3-6)11(8,9)10;/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29);2-5H,1H3,(H,8,9,10);1H2/t10-;;/m0../s1	594.56000				formula	C26H25F3N4O7S
chebi:110146				N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		InChI=1S/C28H37N3O5S/c1-20(2)8-6-9-23-11-12-27-25(14-23)36-26(21(3)17-31(22(4)19-32)37(27,34)35)18-30(5)28(33)15-24-10-7-13-29-16-24/h7,10-14,16,20-22,26,32H,8,15,17-19H2,1-5H3/t21-,22+,26-/m1/s1	527.678	HNBFIRYNWWOTHM-TVZXLZGTSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)CC3=CN=CC=C3)[C@@H](C)CO	C28H37N3O5S		chebi:35618		lincs	LSM-21573;	;formula	C28H37N3O5S
chebi:82395				11H-Benz[bc]aceanthrylene		C19H12	InChI=1S/C19H12/c1-2-7-16-13(4-1)10-15-9-8-12-5-3-6-14-11-17(16)19(15)18(12)14/h1-10H,11H2	YZLKDBSYQYEZSG-UHFFFAOYSA-N	C1c2cccc3ccc4cc5ccccc5c1c4c23	240.29860				cas	202-94-8;	;kegg	C19335;	;formula	C19H12
chebi:126931				(1R,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-4-(1-oxobutyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		C22H24FN3O3	CCCC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=CC=C41	CSSMSPNQBLKMRG-IRFCIJBXSA-N	397.443	InChI=1S/C22H24FN3O3/c1-2-5-20(28)25-12-18-21(16-6-3-4-7-17(16)25)19(13-27)26(18)22(29)24-15-10-8-14(23)9-11-15/h3-4,6-11,18-19,21,27H,2,5,12-13H2,1H3,(H,24,29)/t18-,19-,21+/m0/s1				lincs	LSM-38494;	;formula	C22H24FN3O3
chebi:5954				Ipolamiide		RWMXKBUPLSNIJL-BHBNKKJBSA-N	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)CC[C@]12O	Ipolamiide	C17H26O11	InChI=1S/C17H26O11/c1-16(23)3-4-17(24)7(13(22)25-2)6-26-15(12(16)17)28-14-11(21)10(20)9(19)8(5-18)27-14/h6,8-12,14-15,18-21,23-24H,3-5H2,1-2H3/t8-,9-,10+,11-,12-,14+,15+,16+,17+/m1/s1	406.382				cas	27934-98-1;	;kegg	C09784;	;knapsack	C00003084;	;formula	C17H26O11
chebi:59671				colistimethate B		InChI=1S/C57H108N16O28S5/c1-32(2)11-9-10-12-45(76)64-37(13-19-58-27-102(87,88)89)52(81)73-47(36(8)75)57(86)69-40(16-22-61-30-105(96,97)98)49(78)67-42-18-24-63-56(85)46(35(7)74)72-53(82)41(17-23-62-31-106(99,100)101)66-48(77)38(14-20-59-28-103(90,91)92)68-54(83)43(25-33(3)4)71-55(84)44(26-34(5)6)70-51(80)39(65-50(42)79)15-21-60-29-104(93,94)95/h32-44,46-47,58-62,74-75H,9-31H2,1-8H3,(H,63,85)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,83)(H,69,86)(H,70,80)(H,71,84)(H,72,82)(H,73,81)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+/m1/s1	C57H108N16O28S5	CC(C)CCCCC(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(O)(=O)=O)NC1=O)[C@@H](C)O	DFSJNVZGJOIDRT-BJISPZADSA-N	{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-[(6-methylheptanoyl)amino]-4-[(sulfomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonic acid	1625.88300		chebi:37793	chebi:25903	chebi:59062		pmid	16931410;	;formula	C57H108N16O28S5
chebi:19283				diphenate(1-)		InChI=1S/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)/p-1	2'-carboxybiphenyl-2-carboxylate	C14H9O4	2'-carboxy-[1,1'-biphenyl]-2-carboxylate	241.21886	GWZCCUDJHOGOSO-UHFFFAOYSA-M	OC(=O)c1ccccc1-c1ccccc1C([O-])=O		chebi:35695		beilstein	4192619;	;gmelin	2177678;	;formula	C14H9O4
chebi:132404				chrysen-2-ol		2-chrysenol	InChI=1S/C18H12O/c19-14-7-10-16-13(11-14)6-9-17-15-4-2-1-3-12(15)5-8-18(16)17/h1-11,19H	2-hydroxychrysene	RSBSTIBFPNNSTH-UHFFFAOYSA-N	C=1C=CC=C2C3=CC=C4C=C(C=CC4=C3C=CC21)O	244.288	chrysen-2-ol	C18H12O				cas	65945-06-4;	;pmid	25659315	25461072	19021152;	;formula	C18H12O;	;reaxys	3283224
chebi:53790				(S)-aminoglutethimide		(3S)-3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione	232.27830	C13H16N2O2	CC[C@]1(CCC(=O)NC1=O)c1ccc(N)cc1	InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/t13-/m0/s1	(S)-(-)-aminoglutethimide	ROBVIMPUHSLWNV-ZDUSSCGKSA-N		chebi:2654		beilstein	5480359;	;drugbank	DB00357;	;formula	C13H16N2O2
chebi:114812				2-phenyl-N-[2-(phenylmethylthio)ethyl]acetamide		285.406	GNZFKPRTACAROG-UHFFFAOYSA-N	InChI=1S/C17H19NOS/c19-17(13-15-7-3-1-4-8-15)18-11-12-20-14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)	C17H19NOS	C1=CC=C(C=C1)CC(=O)NCCSCC2=CC=CC=C2		chebi:22160		lincs	LSM-26274;	;formula	C17H19NOS
chebi:65772				4',5'-dihydro-11,5'-dihydroxy-4'-methoxytephrosin		(7aR,13aR)-2,6,7a-dihydroxy-1,9,10-trimethoxy-3,3-dimethyl-2,3,13,13a-tetrahydro-1H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one	C24H26O10	RTUABMSWXKMPKI-JIEJDMOWSA-N	474.45720	InChI=1S/C24H26O10/c1-23(2)22(27)20(31-5)18-15(34-23)7-11(25)17-19(18)33-16-9-32-12-8-14(30-4)13(29-3)6-10(12)24(16,28)21(17)26/h6-8,16,20,22,25,27-28H,9H2,1-5H3/t16-,20?,22?,24-/m1/s1	[H][C@@]12COc3cc(OC)c(OC)cc3[C@]1(O)C(=O)c1c(O)cc3OC(C)(C)C(O)C(OC)c3c1O2		chebi:35618	chebi:35681	chebi:72581	chebi:3992	chebi:26878		chemspider	9937202;	;reaxys	9820416;	;formula	C24H26O10;	;pmid	14510590
chebi:38148				cannogenin		[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@H](O)C2)C=O	388.49718	JNTNUSUPTSNMNJ-NNNAONFXSA-N	C23H32O5	3beta,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide	InChI=1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16+,17-,18+,19-,21-,22-,23+/m1/s1		chebi:38149	chebi:36836	chebi:131565		beilstein	1299269;	;formula	C23H32O5
chebi:69463				10-acetylirciformonin B		RGTRQKDHOCMNQZ-PRBWFTGVSA-N	418.52320	(3E,6S,7E,11R)-1-(3-Furyl)-11-hydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxotetrahydro-2-furanyl]-3,7-undecadien-6-yl acetate	InChI=1S/C24H34O6/c1-17(6-5-7-20-11-13-28-16-20)14-21(29-19(3)25)15-18(2)8-9-22(26)24(4)12-10-23(27)30-24/h6,11,13,15-16,21-22,26H,5,7-10,12,14H2,1-4H3/b17-6+,18-15+/t21-,22+,24-/m0/s1	C24H34O6	CC(=O)O[C@@H](C\\C(C)=C\\CCc1ccoc1)\\C=C(/C)CC[C@@H](O)[C@]1(C)CCC(=O)O1		chebi:37668		pmid	21902186;	;formula	C24H34O6
chebi:61911				butane-1-sulfonate		butane-1-sulfonate(1-)	butane-1-sulfonate	CCCCS([O-])(=O)=O	C4H9O3S	137.17700	Butan-1-sulfonat	n-Butylsulfonatanion	QDHFHIQKOVNCNC-UHFFFAOYSA-M	1-butanesulfonic acid (1-)	1-butanesulfonate	n-butyl-1-sulfonate (1-)	InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)/p-1	butane-1-sulfonic acid (1-)	butane-1-sulfonic acid anion		chebi:62081		reaxys	3904079;	;formula	C4H9O3S;	;metacyc	CPD-3744
chebi:5115				monofluorobenzene		PYLWMHQQBFSUBP-UHFFFAOYSA-N	monofluorobenzene	96.10230	phenyl fluoride	fluorobenzene	C6H5F	InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H	Fluorobenzene	Fc1ccccc1	Fluorbenzol				wikipedia	Fluorobenzene;	;beilstein	1236623;	;kegg	C11272;	;gmelin	49856;	;formula	C6H5F;	;cas	462-06-6;	;patent	US4390740	CN101224914;	;pmid	22976426	24060903;	;reaxys	1236623
chebi:80788				1,4-Cineole		154.24930	1,4-Epoxy-p-menthane	C10H18O	RFFOTVCVTJUTAD-UHFFFAOYSA-N	CC(C)C12CCC(C)(CC1)O2	InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3	1,4-cineole				cas	470-67-7;	;kegg	C16909;	;formula	C10H18O
chebi:109996				LSM-21423		InChI=1S/C25H30FN3O4/c1-5-7-18-10-21-23(27-12-18)33-22(16(2)13-29(25(21)32)17(3)15-30)14-28(4)24(31)19-8-6-9-20(26)11-19/h5-12,16-17,22,30H,13-15H2,1-4H3/t16-,17+,22+/m0/s1	455.523	C25H30FN3O4	OYMACNCEHZXLLK-GSHUGGBRSA-N	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO				lincs	LSM-21423;	;formula	C25H30FN3O4
chebi:124380				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea		RQWJWORVZYGQGA-DGGJZMOXSA-N	470.562	InChI=1S/C25H34N4O5/c1-16-14-29(17(2)15-30)24(31)12-18-11-20(7-10-22(18)34-23(16)13-26-3)28-25(32)27-19-5-8-21(33-4)9-6-19/h5-11,16-17,23,26,30H,12-15H2,1-4H3,(H2,27,28,32)/t16-,17+,23+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CNC)[C@@H](C)CO	C25H34N4O5				lincs	LSM-35822;	;formula	C25H34N4O5
chebi:120707				1-(3-methoxyphenyl)-2-[4-oxo-6-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine		InChI=1S/C13H12F3N5O2/c1-23-8-4-2-3-7(5-8)18-11(17)21-12-19-9(13(14,15)16)6-10(22)20-12/h2-6H,1H3,(H4,17,18,19,20,21,22)	327.262	COC1=CC=CC(=C1)NC(=NC2=NC(=O)C=C(N2)C(F)(F)F)N	C13H12F3N5O2	VWRFVKYVVDZESE-UHFFFAOYSA-N		chebi:51683		lincs	LSM-32149;	;formula	C13H12F3N5O2
chebi:28871		chebi:21890	chebi:2214		6-methylaminopurine		InChI=1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11)	149.15348	C6H7N5	CNc1ncnc2[nH]cnc12	N-methyl-9H-purin-6-amine	CKOMXBHMKXXTNW-UHFFFAOYSA-N	N6-Monomethyladenine	N6-Methyladenine	6-Methylaminopurine	6-Methyladenine	6-MAP		chebi:17524		cas	443-72-1;	;pdbechem	N6M;	;kegg	C08434;	;hmdb	HMDB02099;	;formula	C6H7N5;	;beilstein	610040;	;pmid	23547775	7433124;	;reaxys	610040
chebi:66770				Polyhydroxylated cyclic sulfoxide		Thiacyclotridecane-3,4,5,6,8,10,11,12-octol 1-oxide	C12H24O9S	OC1CC(O)C(O)C(O)CS(=O)CC(O)C(O)C(O)C(O)C1	ZCFDZGVJJBUOOF-UHFFFAOYSA-N	InChI=1S/C12H24O9S/c13-5-1-6(14)10(18)8(16)3-22(21)4-9(17)12(20)11(19)7(15)2-5/h5-20H,1-4H2	344.37900				pmid	18547114;	;formula	C12H24O9S
chebi:38639				spirodiclofen		spirodiclofen	3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 2,2-dimethylbutanoate	CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)c1ccc(Cl)cc1Cl	InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3	411.31826	C21H24Cl2O4	DTDSAWVUFPGDMX-UHFFFAOYSA-N		chebi:37581	chebi:23697		cas	148477-71-8;	;beilstein	9660994;	;kegg	C18553;	;formula	C21H24Cl2O4
chebi:28548		chebi:26135	chebi:8218	chebi:12182		D-pinitol		Pinit	5D-5-O-Methyl-chiro-inositol	1D-3-O-Methyl-chiro-inositol	D-(+)-pinitol	D-Pinitol	C7H14O6	(+)-pinitol	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1	1D-3-O-methyl-chiro-inositol	(1R,2S,3R,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol	194.18246	CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O	DSCFFEYYQKSRSV-KLJZZCKASA-N		chebi:37208		cas	10284-63-6;	;kegg	C03844;	;formula	C7H14O6;	;beilstein	2043789	4291950;	;pmid	9834164;	;knapsack	C00001168
chebi:91835				4-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide		ZZMKNPKZBXVRFI-UHFFFAOYSA-N	COC1=CC=C(C=C1)C2CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C4=CC(=CC=C4)OC	C23H23N3O4S	437.513	InChI=1S/C23H23N3O4S/c1-29-19-10-6-16(7-11-19)23-15-22(17-4-3-5-20(14-17)30-2)25-26(23)18-8-12-21(13-9-18)31(24,27)28/h3-14,23H,15H2,1-2H3,(H2,24,27,28)		chebi:35358		lincs	LSM-1752;	;formula	C23H23N3O4S
chebi:34152				12alpha-Bromo-11beta-hydroxypregn-4-ene-3,20-dione		12alpha-Bromo-11beta-hydroxypregn-4-ene-3,20-dione	C21H29BrO3	BJZVIASULZGRCL-YRCLAMMRSA-N	InChI=1S/C21H29BrO3/c1-11(23)15-6-7-16-14-5-4-12-10-13(24)8-9-20(12,2)17(14)18(25)19(22)21(15,16)3/h10,14-19,25H,4-9H2,1-3H3/t14-,15+,16-,17+,18+,19-,20-,21+/m0/s1	CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)[C@H](Br)[C@]12C	409.357	11beta-Hydroxy-12alpha-bromoprogesterone				cas	1242-47-3;	;kegg	C14669;	;formula	C21H29BrO3
chebi:120471				2-(2-bromophenoxy)-N-(2-pyridinylmethyl)acetamide		321.169	YDKUWFATQAYMQH-UHFFFAOYSA-N	C14H13BrN2O2	InChI=1S/C14H13BrN2O2/c15-12-6-1-2-7-13(12)19-10-14(18)17-9-11-5-3-4-8-16-11/h1-8H,9-10H2,(H,17,18)	C1=CC=C(C(=C1)OCC(=O)NCC2=CC=CC=N2)Br		chebi:35618		lincs	LSM-31914;	;formula	C14H13BrN2O2
chebi:81650				4-Aminoanhydrochlortetracycline		432.81100	InChI=1S/C20H17ClN2O7/c1-5-6-4-7-14(22)16(26)13(19(23)29)18(28)20(7,30)17(27)11(6)15(25)12-9(24)3-2-8(21)10(5)12/h2-3,7,14,24-26,30H,4,22H2,1H3,(H2,23,29)/t7-,14-,20-/m0/s1	C20H17ClN2O7	Cc1c2C[C@H]3[C@H](N)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)ccc(Cl)c12	KMAMVYDEYKZRFY-LLVYKECFSA-N	4-Aminoanhydro-7-chlorotetracycline				kegg	C18299;	;formula	C20H17ClN2O7
chebi:123474				2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-(2-pyridinylmethyl)acetamide		GEVYJHFWGQLEQA-VAMGGRTRSA-N	428.482	COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC=CC=N3	InChI=1S/C22H28N4O5/c1-30-17-7-5-15(6-8-17)25-22(29)26-19-10-9-18(31-20(19)14-27)12-21(28)24-13-16-4-2-3-11-23-16/h2-8,11,18-20,27H,9-10,12-14H2,1H3,(H,24,28)(H2,25,26,29)/t18-,19-,20-/m1/s1	C22H28N4O5				lincs	LSM-34916;	;formula	C22H28N4O5
chebi:79239				bhas#38		3R-hydroxy-20R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-heneicosanoic acid	488.69760	LONSJLDZLUHCRR-LJNMJUOLSA-N	3R-hydroxy-20R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-henicosanoic acid	(3R,20R)-20-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxyhenicosanoic acid	InChI=1S/C27H52O7/c1-21(33-27-25(30)20-24(29)22(2)34-27)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23(28)19-26(31)32/h21-25,27-30H,3-20H2,1-2H3,(H,31,32)/t21-,22+,23-,24-,25-,27-/m1/s1	C27H52O7	(3R,20R)-20-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxyheneicosanoic acid	C[C@H](CCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O		chebi:61355	chebi:25384		cas	1355682-70-0;	;smid	bhas%2338%0D;	;reaxys	22233521;	;formula	C27H52O7;	;pmid	22239548
chebi:68808				cochliodinol		[H]OC1=C(C2C([H])N([H])C3C([H])C([H])C(C([H])C23)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=O)C(O[H])=C(C2C([H])N([H])C3C([H])C([H])C(C([H])C23)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=O	WGJLMDPJQDSLIA-UHFFFAOYSA-N	InChI=1S/C32H46N2O4/c1-17(2)5-7-19-9-11-25-21(13-19)23(15-33-25)27-29(35)31(37)28(32(38)30(27)36)24-16-34-26-12-10-20(14-22(24)26)8-6-18(3)4/h5-6,19-26,33-35,38H,7-16H2,1-4H3	522.71860	C32H46N2O4				chemspider	2725;	;ctx	c6152;	;formula	C32H46N2O4;	;pmid	5667338
chebi:62051				alpha-L-Araf-(1->2)-[alpha-L-Araf-(1->5)-alpha-L-Araf-(1->2)-[beta-D-Galp-(1->6)]-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)]-beta-D-Galp-(1->6)-D-Gal		alpha-L-arabinofuranosyl-(1->2)-[alpha-L-arabinofuranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->2)-[beta-D-galactopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->6)-D-galactose	C51H86O43	YURROWKHLSZWNC-GRFPUTPVSA-N	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H](O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@@H](CO[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	InChI=1S/C51H86O43/c52-1-11(56)21(58)22(59)12(57)5-79-50-42(93-48-37(74)25(62)15(4-55)87-48)34(71)28(65)18(91-50)8-83-47-40(77)32(69)26(63)16(88-47)6-82-46-41(78)33(70)27(64)17(89-46)10-84-51-43(35(72)29(66)19(92-51)7-81-45-39(76)31(68)23(60)13(2-53)85-45)94-49-38(75)30(67)20(90-49)9-80-44-36(73)24(61)14(3-54)86-44/h1,11-51,53-78H,2-10H2/t11-,12+,13+,14-,15-,16+,17+,18+,19+,20-,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50+,51+/m0/s1	1387.20270				pmid	15386194;	;formula	C51H86O43
chebi:37050		chebi:20068	chebi:1541		3-hydroxybutanoyl-CoA		3-Hydroxybutyryl-coa	3-Hydroxybutyryl-coenzyme A	3-Hydroxybutanoyl-CoA	beta-Hydroxybutyryl-coa	Coenzyme A, S-(3-hydroxybutanoate)	853.62464	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	S-(3-hydroxybutanoyl)-coenzyme A	beta-Hydroxybutyryl-coenzyme A	C25H42N7O18P3S	S-(3-hydroxybutyryl)-CoA	InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,18-,19-,20+,24-/m1/s1	S-(3-hydroxybutyryl)-coenzyme A	QHHKKMYHDBRONY-RMNRSTNRSA-N	S-(3-hydroxybutanoyl)-CoA		chebi:24685	chebi:65260		cas	2871-66-1;	;drugbank	DB03612;	;kegg	C05116;	;pmid	21549853;	;formula	853.62464	C25H42N7O18P3S
chebi:91431				4-(1-aminoethyl)-N-pyridin-4-yl-1-cyclohexanecarboxamide		InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)	CC(C1CCC(CC1)C(=O)NC2=CC=NC=C2)N	IYOZTVGMEWJPKR-UHFFFAOYSA-N	247.337	C14H21N3O				lincs	LSM-1177;	;formula	C14H21N3O
chebi:99053				(2S,3R,4R)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile		InChI=1S/C26H21N3O3/c1-32-21-6-4-5-19(15-21)9-8-18-10-12-20(13-11-18)25-23(16-27)29(24(25)17-30)26(31)22-7-2-3-14-28-22/h2-7,10-15,23-25,30H,17H2,1H3/t23-,24+,25-/m1/s1	COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H](N([C@@H]3C#N)C(=O)C4=CC=CC=N4)CO	RQNIZPLHIPGYGU-DSNGMDLFSA-N	423.464	C26H21N3O3				lincs	LSM-10432;	;formula	C26H21N3O3
chebi:33271				aldimine		27.02530	aldimines	aldimine	CHNR2	[H]\\C([*])=N/[*]		chebi:24783		formula	CHNR2
chebi:35515		chebi:20650		5alpha-cholestane		(5alpha)-cholestane	[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCCC(C)C	5alpha-cholestane	XIIAYQZJNBULGD-XWLABEFZSA-N	C27H48	InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21-,22+,23-,24+,25+,26+,27-/m1/s1	372.67002	alpha-cholestane		chebi:35516		beilstein	2051806;	;cas	481-21-0;	;hmdb	HMDB41632;	;reaxys	2051806;	;formula	C27H48
chebi:121573				N-[[3-(2-furanyl)-2-methylprop-2-enylidene]amino]-2-[4-(phenylmethyl)-1-piperazinyl]acetamide		LGRPCGDYYMASJQ-UHFFFAOYSA-N	366.458	C21H26N4O2	CC(=CC1=CC=CO1)C=NNC(=O)CN2CCN(CC2)CC3=CC=CC=C3	InChI=1S/C21H26N4O2/c1-18(14-20-8-5-13-27-20)15-22-23-21(26)17-25-11-9-24(10-12-25)16-19-6-3-2-4-7-19/h2-8,13-15H,9-12,16-17H2,1H3,(H,23,26)				lincs	LSM-33016;	;formula	C21H26N4O2
chebi:17818		chebi:7272	chebi:21701	chebi:12500		N-feruloyltyramine		C18H19NO4	313.34780	trans-N-feruloyltyramine	trans-N-Feruloyltyramine	N-Feruloyltyramine	COc1cc(\\C=C\\C(=O)NCCc2ccc(O)cc2)ccc1O	InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+	Moupinamide	NPNNKDMSXVRADT-WEVVVXLNSA-N	(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide				cas	66648-43-9	65646-26-6;	;kegg	C02717;	;knapsack	C00000660;	;formula	C18H19NO4
chebi:70047				Stereumin J		[H][C@@]12CC[C@](C)(O)[C@]3([H])[C@@H](O)C(=C)[C@](O)([C@@H](O)C[C@@H]1C)[C@]23[H]	C15H24O4	VSYYGRVMIXLSHL-PSVDSPEASA-N	268.34870	InChI=1S/C15H24O4/c1-7-6-10(16)15(19)8(2)13(17)12-11(15)9(7)4-5-14(12,3)18/h7,9-13,16-19H,2,4-6H2,1,3H3/t7-,9+,10-,11+,12-,13-,14-,15-/m0/s1		chebi:26878		pmid	21210711;	;formula	C15H24O4
chebi:95449				1-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C22H36N4O4	AADVJQLQUVDEBP-QINHECLXSA-N	InChI=1S/C22H36N4O4/c1-14(2)23-22(28)24-17-8-9-18-19(10-17)30-13-16(4)25(5)11-15(3)20(29-7)12-26(6)21(18)27/h8-10,14-16,20H,11-13H2,1-7H3,(H2,23,24,28)/t15-,16-,20+/m1/s1	420.546	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-6828;	;formula	C22H36N4O4
chebi:72192				phosphatidylserine O-36:2(1-)		PS O-36:2	C42H79NO9P	PS(O-36:2)	773.0517	phosphatidylserine(O-36:2)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C42H79NO9P
chebi:58628				5-diphospho-1D-myo-inositol pentakisphosphate(13-)		UPHPWXPNZIOZJL-KXXVROSKSA-A	5-diphospho-1D-myo-inositol 1,2,3,4,6-pentakisphosphate	1,2,3,4,6-pentakis-O-phosphonato-1D-myo-inositol 5-diphosphate	C6H6O27P7	InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2+,3-,4-,5+,6+	[O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O	726.91200				beilstein	7970764;	;formula	C6H6O27P7
chebi:38316				pyrimidinecarboxylate anion		pyrimidinecarboxylate anions		chebi:35757		
chebi:124188				1-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C29H35Cl2N5O5	604.526	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	InChI=1S/C29H35Cl2N5O5/c1-16-12-36(17(2)15-37)28(38)22-11-21(32-29(39)33-27-18(3)34-41-19(27)4)7-9-25(22)40-26(16)14-35(5)13-20-6-8-23(30)24(31)10-20/h6-11,16-17,26,37H,12-15H2,1-5H3,(H2,32,33,39)/t16-,17+,26+/m0/s1	WFBFGDCPYFNMAV-PAPQREIWSA-N		chebi:23697		lincs	LSM-35630;	;formula	C29H35Cl2N5O5
chebi:76666				(3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoyl-CoA		InChI=1S/C57H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,43-46,50-52,56,65,68-69H,4,7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/b6-5-,9-8-,12-11-,15-14-,18-17-/t45-,46-,50-,51-,52+,56-/m1/s1	C57H96N7O18P3S	1292.39500	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriaconta-21,24,27,30,33-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	OWCSYUWJRXXMQT-KBHDNHGZSA-N	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(R)-3-hydroxy-(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-coenzyme A	(3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoyl-coenzyme A	(R)-3-hydroxy-(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA		chebi:15456	chebi:51006	chebi:20060	chebi:61910		formula	C57H96N7O18P3S
chebi:110495				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		C24H30N2O7S	InChI=1S/C24H30N2O7S/c1-3-9-25-23(28)13-17-12-20-19-10-15(7-8-21(19)33-24(20)22(14-27)32-17)26-34(29,30)18-6-4-5-16(11-18)31-2/h4-8,10-11,17,20,22,24,26-27H,3,9,12-14H2,1-2H3,(H,25,28)/t17-,20+,22-,24-/m1/s1	CCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)OC	YUJPPMQDMPRDFH-LWSJSWBQSA-N	490.571		chebi:35358		lincs	LSM-21942;	;formula	C24H30N2O7S
chebi:96441				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		AIVZVDBTBOXKNA-WOIUINJBSA-N	C23H35N5O3	429.557	InChI=1S/C23H35N5O3/c1-18-12-28(19(2)16-29)23(30)10-7-11-27-14-21(24-25-27)17-31-22(18)15-26(3)13-20-8-5-4-6-9-20/h4-6,8-9,14,18-19,22,29H,7,10-13,15-17H2,1-3H3/t18-,19-,22-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-7820;	;formula	C23H35N5O3
chebi:2507				afzelechin		RSYUFYQTACJFML-DZGCQCFKSA-N	C15H14O5	(+)-afzelechin	O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1	InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15+/m0/s1	274.26870	3,5,7,4'-Tetrahydroxyflavan	(2R,3S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol				kegg	C09320;	;hmdb	HMDB30823;	;formula	C15H14O5;	;lipid_maps_instance	LMPK12020035;	;cas	2545-00-8;	;pmid	18622126	24671565	25920219	25575669;	;knapsack	C00000937;	;reaxys	5347250
chebi:77760				KP1019		c1[nH+][nH]c2ccccc12.Cl[Ru-3](Cl)(Cl)(Cl)([n+]1cc2ccccc2[nH]1)[n+]1cc2ccccc2[nH]1	InChI=1S/3C7H6N2.4ClH.Ru/c3*1-2-4-7-6(3-1)5-8-9-7;;;;;/h3*1-5H,(H,8,9);4*1H;/q;;;;;;;+3/p-3	PJXASRBEMZORRI-UHFFFAOYSA-K	indazolium trans-[tetrachlorobis(1H-indazole)ruthenate(III)]	C21H19Cl4N6Ru	1H-indazol-2-ium tetrachloro[bis(1H-indazole-kappaN(2))]ruthenate(1-)	598.30000				pmid	24057014	20221888	18972504	19707803	21706338	19203540	16039951	15331656	15907879	23076343	19209025	23090979	24165902	22907648	24561198	19789639;	;formula	C21H19Cl4N6Ru;	;reaxys	23221669
chebi:55423				O(5')-nitroguanosine		2-imino-9-(5-O-nitro-beta-D-ribofuranosyl)-3,9-dihydro-2H-purin-6-ol	328.23830	AMDMSKWVGJHQKV-UUOKFMHZSA-N	C10H12N6O7	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO[N+]([O-])=O)[C@@H](O)[C@H]1O	InChI=1S/C10H12N6O7/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(23-9)1-22-16(20)21/h2-3,5-6,9,17-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1	5'-nitroguanosine		chebi:55418		beilstein	1180564;	;reaxys	1180564;	;formula	C10H12N6O7
chebi:3509				ceftazidime pentahydrate		Ceftazidime	CAZ	InChI=1S/C22H22N6O7S2.5H2O/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;;;;;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);5*1H2/b26-13-;;;;;/t14-,18-;;;;;/m1...../s1	O.O.O.O.O.[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\\c1csc(N)n1)C([O-])=O	C22H32N6O12S2	Ceftazidime hydrate	(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate pentahydrate	NMVPEQXCMGEDNH-TZVUEUGBSA-N	636.65200	7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate--water (1/5)				beilstein	6561390;	;kegg	D00921;	;formula	C22H32N6O12S2;	;drugbank	DB00438;	;cas	78439-06-2;	;patent	US4329453	DE3037102;	;reaxys	6561390
chebi:48140				silicone macromolecule		polymerised siloxanes	Silikon	polysiloxane	organosiloxanes	silicones	silicone	polysiloxanes		chebi:59830		formula	
chebi:122039				2-[[benzamido(sulfanylidene)methyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid		ATSWBWHRHAQVFM-UHFFFAOYSA-N	InChI=1S/C18H18N2O4S2/c1-18(2)8-11-12(9-24-18)26-15(13(11)16(22)23)20-17(25)19-14(21)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,22,23)(H2,19,20,21,25)	C18H18N2O4S2	CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CC=C3)C	390.479				lincs	LSM-33482;	;formula	C18H18N2O4S2
chebi:90885				1,3,7-trimethyl-5-hydroxyisouric acid		N1(C(N(C(C2(N(C(N=C12)=O)C)O)=O)C)=O)C	XNXQVRHXDIDGDT-UHFFFAOYSA-N	C8H10N4O4	5-hydroxy-1,3,7-trimethyl-5,7-dihydro-1H-purine-2,6,8(3H)-trione	1,3,7-trimethyl-5-hydroxyisourate	226.190	InChI=1S/C8H10N4O4/c1-10-4-8(16,12(3)6(14)9-4)5(13)11(2)7(10)15/h16H,1-3H3				pmid	22609920;	;reaxys	8262001;	;formula	C8H10N4O4;	;metacyc	CPD-16697
chebi:29656				neomethymycin		C25H43NO7	InChI=1S/C25H43NO7/c1-13-9-10-20(28)14(2)11-15(3)22(17(5)24(30)32-23(13)18(6)27)33-25-21(29)19(26(7)8)12-16(4)31-25/h9-10,13-19,21-23,25,27,29H,11-12H2,1-8H3/b10-9+/t13-,14-,15+,16-,17-,18-,19+,21-,22+,23+,25+/m1/s1	469.61140	UEIVQYHYALXCBD-OTUJEKPESA-N	C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@H]1C	(3R,4S,5S,7R,9E,11R,12S)-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside		chebi:25105	chebi:51689		kegg	C11995;	;formula	C25H43NO7;	;lipid_maps_instance	LMPK04000036;	;cas	497-73-4;	;metacyc	CPD-13833;	;pmid	9831532	20695498	23866020	5439233	11720530	9873687;	;reaxys	1334300
chebi:85063				N-trimethylsilylimidazole		1-Imidazolyltrimethylsilane	N-(trimethylsilyl)imidazole	(Trimethylsilyl)imidazole	140.25840	YKFRUJSEPGHZFJ-UHFFFAOYSA-N	1-(Trimethylsilyl)imidazole	InChI=1S/C6H12N2Si/c1-9(2,3)8-5-4-7-6-8/h4-6H,1-3H3	C[Si](C)(C)n1ccnc1	1-(trimethylsilyl)-1H-imidazole	C6H12N2Si	Trimethylimidazosilane				cas	18156-74-6;	;pmid	3372675;	;formula	C6H12N2Si;	;reaxys	606148
chebi:99983				2-[(2S,4aR,12aR)-8-[[(4-chloroanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		XIGYLWQKLZSYNZ-RELGLDOUSA-N	C30H38ClN5O5	InChI=1S/C30H38ClN5O5/c1-35-25-11-10-23(18-28(37)32-13-16-36-14-3-2-4-15-36)41-27(25)19-40-26-12-9-22(17-24(26)29(35)38)34-30(39)33-21-7-5-20(31)6-8-21/h5-9,12,17,23,25,27H,2-4,10-11,13-16,18-19H2,1H3,(H,32,37)(H2,33,34,39)/t23-,25+,27-/m0/s1	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=C(C=C4)Cl)CC(=O)NCCN5CCCCC5	584.107				lincs	LSM-11362;	;formula	C30H38ClN5O5
chebi:129052				4-(dimethylamino)-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		JBTWBXKZNZMQHX-AHYUKCMYSA-N	C35H46N4O5	602.765	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@H](C)CO	InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-28(36-34(41)12-9-19-37(3)4)15-18-32(31)44-33(25)23-38(5)22-27-13-16-30(17-14-27)43-29-10-7-6-8-11-29/h6-8,10-11,13-18,20,25-26,33,40H,9,12,19,21-24H2,1-5H3,(H,36,41)/t25-,26-,33-/m1/s1		chebi:35618		lincs	LSM-40604;	;formula	C35H46N4O5
chebi:126305				(6S,7S,8S)-4-(benzenesulfonyl)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		VZUXFTGZMHEPAS-AKFKNWHVSA-N	C24H26N2O4S	InChI=1S/C24H26N2O4S/c1-17(2)8-9-18-10-12-19(13-11-18)24-21-14-25(15-23(28)26(21)22(24)16-27)31(29,30)20-6-4-3-5-7-20/h3-7,10-13,17,21-22,24,27H,14-16H2,1-2H3/t21-,22-,24+/m1/s1	CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4	438.541				lincs	LSM-37871;	;formula	C24H26N2O4S
chebi:106307				1-[[(4R,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		InChI=1S/C23H30BrN3O6S/c1-15-12-27(16(2)14-28)34(30,31)22-10-9-17(24)11-20(22)33-21(15)13-26(3)23(29)25-18-7-5-6-8-19(18)32-4/h5-11,15-16,21,28H,12-14H2,1-4H3,(H,25,29)/t15-,16-,21+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)C(=O)NC3=CC=CC=C3OC)[C@H](C)CO	HYQDYNVKVXEYDN-ZOCZFRKYSA-N	C23H30BrN3O6S	556.471				lincs	LSM-17667;	;formula	C23H30BrN3O6S
chebi:61834				15-oxo steroid		15-keto steroid	15-keto steroids	15-oxo steroids		chebi:35789		formula	
chebi:71258				pitavastatin calcium		880.98400	InChI=1S/2C25H24FNO4.Ca/c2*26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h2*1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/q;;+2/p-2/b2*12-11+;/t2*18-,19-;/m11./s1	C50H46CaF2N2O8	Bis((3R,5S,6E)-7-(2-cyclopropyl-4-(4-fluorophenyl)-3-quinolyl)-3,5-dihydroxy-6-heptenoate) monocalcium salt	RHGYHLPFVJEAOC-FFNUKLMVSA-L	Pitavastatin hemicalcium	calcium bis{(3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate}	[Ca++].O[C@H](C[C@H](O)\\C=C\\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC([O-])=O.O[C@H](C[C@H](O)\\C=C\\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC([O-])=O				wikipedia	Pitavastatin;	;kegg	D01862;	;formula	C50H46CaF2N2O8;	;cas	147526-32-7;	;patent	US2011082298	WO2007132482	EP2383260	WO2007125547	US2009182008	WO2011105649	KR20110097058	US2011319624	US2012016129	WO2012002741	KR20110092804	US2012101126	WO2005063711	WO2012025939;	;pmid	21225019	21816477	21651447	20852754	20621877	20664824	21069103	21381428;	;reaxys	7965530
chebi:102629				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		LOPBZILAZMWERO-FUCIELGGSA-N	CC1=CC(=CC=C1)S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)NC4=CC=C(C=C4)C5=CC=CC=C5)O	InChI=1S/C30H34N2O6S/c1-21-6-5-9-27(16-21)39(35,36)32-18-25(33)19-37-20-29-28(32)15-14-26(38-29)17-30(34)31-24-12-10-23(11-13-24)22-7-3-2-4-8-22/h2-13,16,25-26,28-29,33H,14-15,17-20H2,1H3,(H,31,34)/t25-,26+,28+,29-/m1/s1	C30H34N2O6S	550.668				lincs	LSM-13976;	;formula	C30H34N2O6S
chebi:21466				N-(1-beta-glucosyloxindole-3-acetyl)-L-aspartic acid		N-(1-beta-glucosyloxindole-3-acetyl)-L-aspartic acid		chebi:38459		formula	
chebi:7731		chebi:100146		ofloxacin		8-Fluoro-3-methyl-9-(4-methyl-piperazin-1-yl)-6-oxo-2,3-dihydro-6H-1-oxa-3a-aza-phenalene-5-carboxylic acid	ofloxacin	9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid	InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)	361.36750	ofloxacinum	C18H20FN3O4	CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O	ofloxacine	OFLX	ofloxacino	GSDSWSVVBLHKDQ-UHFFFAOYSA-N		chebi:47881		wikipedia	Ofloxacin;	;lincs	LSM-4370;	;kegg	C07321	D00453;	;hmdb	HMDB15296;	;formula	C18H20FN3O4;	;cas	82419-36-1;	;drugbank	DB01165;	;reaxys	3657947;	;metacyc	CPD-12843;	;pmid	16669862	7884650	15008519	11710934	19646516	24550337	24497308
chebi:80700				Discodermolide		AADVCYNFEREWOS-OBRABYBLSA-N	593.79170	C33H55NO8	C[C@@H](C\\C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)\\C=C/[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C)[C@@H](O)[C@H](C)[C@@H](OC(N)=O)[C@@H](C)\\C=C/C=C	InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h10-15,19-31,35-38H,1,16-17H2,2-9H3,(H2,34,40)/b12-11-,14-13-,18-15-/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,31-/m0/s1				cas	127943-53-7;	;kegg	C16746;	;formula	C33H55NO8
chebi:64573				1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion		1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine	C[NH2+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C8H14NO8PR2				formula	C8H14NO8PR2
chebi:84025				8,9-EET(1-)		C20H31O3	8,9-epoxy-(5Z,11Z,14Z)-icosatrienoate	319.45890	8,9-EpETrE(1-)	8,9-epoxy-(5Z,11Z,14Z)-eicosatrienoate	InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,12-9-,13-10-	(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoate	CCCCC\\C=C/C\\C=C/CC1OC1C\\C=C/CCCC([O-])=O	DBWQSCSXHFNTMO-TYAUOURKSA-M		chebi:76567	chebi:131865	chebi:62937	chebi:57560		formula	C20H31O3
chebi:106450				(5R,6S,9R)-14-[(4-chlorophenyl)sulfonylamino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	581.126	InChI=1S/C27H37ClN4O6S/c1-17(2)29-27(34)32-14-18(3)25(37-6)15-31(5)26(33)23-12-9-21(13-24(23)38-16-19(32)4)30-39(35,36)22-10-7-20(28)8-11-22/h7-13,17-19,25,30H,14-16H2,1-6H3,(H,29,34)/t18-,19+,25-/m0/s1	JVEUQFVGQSVVLY-CEYNDMKZSA-N	C27H37ClN4O6S		chebi:24995		lincs	LSM-17809;	;formula	C27H37ClN4O6S
chebi:118228				1-cyclohexyl-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea		381.467	C1CCC(CC1)NC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)N3CCOCC3	InChI=1S/C19H31N3O5/c23-13-17-16(21-19(25)20-14-4-2-1-3-5-14)7-6-15(27-17)12-18(24)22-8-10-26-11-9-22/h6-7,14-17,23H,1-5,8-13H2,(H2,20,21,25)/t15-,16+,17-/m1/s1	RNIDAHWWXILMTD-IXDOHACOSA-N	C19H31N3O5				lincs	LSM-29677;	;formula	C19H31N3O5
chebi:71214				4-methoxy-4-oxo-3-phenylbutanoic acid		4-methoxy-4-oxo-3-phenylbutyric acid	3-methoxycarbonyl-3-phenylbutanoic acid	1-methyl 2-phenylsuccinate	InChI=1S/C11H12O4/c1-15-11(14)9(7-10(12)13)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,13)	3-methoxycarbonyl-3-phenylbutyric acid	4-methoxy-4-oxo-3-phenylbutanoic acid	COC(=O)C(CC(O)=O)c1ccccc1	208.21060	C11H12O4	KFUIOHIUIZFOOW-UHFFFAOYSA-N		chebi:36244	chebi:25248		cas	54897-85-7;	;reaxys	1971098;	;formula	C11H12O4
chebi:94033				5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazinan-4-one		278.396	C13H14N2OS2	InChI=1S/C13H14N2OS2/c1-15(2)11-5-3-9(4-6-11)7-10-8-18-13(17)14-12(10)16/h3-7H,8H2,1-2H3,(H,14,16,17)	JJIHTWZCDRSIKT-UHFFFAOYSA-N	CN(C)C1=CC=C(C=C1)C=C2CSC(=S)NC2=O		chebi:23665		lincs	LSM-4628;	;formula	C13H14N2OS2
chebi:9679				tricalcium bis(phosphate)		calcium orthophosphate	InChI=1S/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6	QORWJWZARLRLPR-UHFFFAOYSA-H	tribasic calcium phosphate	310.17672	calcium phosphate	[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O	tricalcium bis(phosphate)	tertiary calcium phosphate	tricalcium diphosphate	Calcium phosphate tribasic	Tricalcium phosphate	tricalcium orthophosphate	Ca3(PO4)2	Ca3O8P2	Calcigenol Simple	Synthos				wikipedia	Calcium_phosphate;	;cas	7758-87-4;	;kegg	C08136	D00938;	;formula	Ca3O8P2
chebi:133547				\{beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)\}2-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-ceramide	{beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)}2-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	2039.060	(Galbeta1-4(Fucalpha1-3)GlcNAc)2beta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcCer	N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-32Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcCer	N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	C85H145N4O51R	O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C)NC(=O)C)[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)O[C@@H]8[C@@H]([C@H]([C@@H](O[C@@H]8CO)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)O)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O[C@@H]%10O[C@H]([C@H]([C@H]([C@@H]%10O)O)O)C)CO)O	[Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3]2Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcbetaCer		chebi:62271		pmid	3479028;	;formula	C85H145N4O51R
chebi:79266				bhos#32		PLOMOPYTWRTKLB-YWCCWUOUSA-N	C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O	InChI=1S/C24H46O7/c1-19-21(26)18-22(27)24(31-19)30-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20(25)17-23(28)29/h19-22,24-27H,2-18H2,1H3,(H,28,29)/t19-,20+,21+,22+,24+/m0/s1	3R-hydroxy-18-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-octadecanoic acid	(3R)-18-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxyoctadecanoic acid	3R-hydroxy-18-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-stearic acid	446.61780	(3R)-18-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxystearic acid	C24H46O7		chebi:61355	chebi:25384		smid	bhos%2332;	;cas	1413439-62-9;	;reaxys	22233500;	;formula	C24H46O7;	;pmid	22239548
chebi:62933				oxylipin anion				chebi:29067		
chebi:91206				(2E)-3-(4-\{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-(sulfooxy)propan-2-yl]oxy\}-3-methoxyphenyl)prop-2-enoic acid		470.449	C20H22O11S	InChI=1S/C20H22O11S/c1-28-16-10-13(5-6-14(16)22)20(31-32(25,26)27)18(11-21)30-15-7-3-12(4-8-19(23)24)9-17(15)29-2/h3-10,18,20-22H,11H2,1-2H3,(H,23,24)(H,25,26,27)/b8-4+	DYRUQHNXUJVUOG-XBXARRHUSA-N	(2E)-3-(4-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid	C=1C(=C(C=CC1/C=C/C(O)=O)OC(CO)C(OS(O)(=O)=O)C=2C=C(C(=CC2)O)OC)OC	G(8-O-4)FA Sulfate		chebi:61407	chebi:15734	chebi:25235	chebi:29281		formula	C20H22O11S
chebi:105140				4-hydroxy-1-methyl-2-oxo-N-(4-oxo-2-propyl-3-quinazolinyl)-3-quinolinecarboxamide		CCCC1=NC2=CC=CC=C2C(=O)N1NC(=O)C3=C(C4=CC=CC=C4N(C3=O)C)O	FVGHBWBYHITQJE-UHFFFAOYSA-N	404.419	InChI=1S/C22H20N4O4/c1-3-8-17-23-15-11-6-4-9-13(15)21(29)26(17)24-20(28)18-19(27)14-10-5-7-12-16(14)25(2)22(18)30/h4-7,9-12,27H,3,8H2,1-2H3,(H,24,28)	C22H20N4O4				lincs	LSM-16503;	;formula	C22H20N4O4
chebi:65510				Biyouyanagin A		(2R,3aS,3bS,4R,4'R,7aS,7bR)-4',7-Dimethyl-4-[(2R)-6-methyl-5-hepten-2-yl]-7b-phenyl-4'-vinyl-3a,3b,4,4',5,5',7a,7b-octahydro-3H-spiro[benzo[3,4]cyclobuta[1,2-b]furan-2,3'-furan]-2',3-dione	C31H38O4	HPOOJUSGIAKESV-FUPDMQGESA-N	[H][C@@]1(CC=C(C)[C@]2([H])[C@@]1([H])[C@]1([H])C(=O)[C@@]3(O[C@]21c1ccccc1)C(=O)OC[C@@]3(C)C=C)[C@H](C)CCC=C(C)C	InChI=1S/C31H38O4/c1-7-29(6)18-34-28(33)31(29)27(32)26-24-23(20(4)13-11-12-19(2)3)17-16-21(5)25(24)30(26,35-31)22-14-9-8-10-15-22/h7-10,12,14-16,20,23-26H,1,11,13,17-18H2,2-6H3/t20-,23-,24+,25-,26-,29-,30-,31-/m1/s1	474.63100		chebi:37668		pmid	15987189;	;formula	C31H38O4
chebi:82095				Promacyl		CCCC(=O)CNC(=O)Oc1cc(C)cc(c1)C(C)C	C16H23NO3	InChI=1S/C16H23NO3/c1-5-6-14(18)10-17-16(19)20-15-8-12(4)7-13(9-15)11(2)3/h7-9,11H,5-6,10H2,1-4H3,(H,17,19)	GGRLUNQHANDPSC-UHFFFAOYSA-N	277.35870				cas	34264-24-9;	;kegg	C18955;	;formula	C16H23NO3
chebi:48501				dicarbonic acid		C2H2O5	OC(=O)OC(O)=O	Pyrocarbonic acid	106.03428	ZFTFAPZRGNKQPU-UHFFFAOYSA-N	InChI=1S/C2H2O5/c3-1(4)7-2(5)6/h(H,3,4)(H,5,6)	dicarbonic acid				beilstein	4957088;	;cas	503-81-1;	;formula	C2H2O5
chebi:80428				Cyanidin-3-(p-coumaroyl)-rutinoside-5-glucoside		InChI=1S/C42H46O22/c1-16-38(64-29(48)9-4-17-2-6-19(44)7-3-17)34(53)37(56)40(58-16)57-15-28-31(50)33(52)36(55)42(63-28)61-26-13-21-24(59-39(26)18-5-8-22(46)23(47)10-18)11-20(45)12-25(21)60-41-35(54)32(51)30(49)27(14-43)62-41/h2-13,16,27-28,30-38,40-43,49-56H,14-15H2,1H3,(H3-,44,45,46,47,48)/p+1/t16-,27+,28+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)\\C=C\\c1ccc(O)cc1	XSOXQXPLSCSJPY-DHHQULHESA-O	C42H47O22	903.80940		chebi:71583		kegg	C16292;	;formula	C42H47O22
chebi:43666				(2S)-2-cyano-1-(4-phenyl-L-phenylalanyl)pyrrolidine		1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE	JFHXVIXBGWKRGK-OALUTQOASA-N	InChI=1S/C20H21N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-13,22H2/t18-,19-/m0/s1	(2S)-1-[(2S)-2-amino-3-[1,1'-biphenyl-4-yl]propanoyl]pyrrolidine-2-carbonitrile	319.40036	N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N1CCC[C@H]1C#N	C20H21N3O		chebi:46797		drugbank	DB08024;	;pdbechem	JNH;	;formula	C20H21N3O
chebi:2089				O-methylserotonin		3-(2-aminoethyl)-5-methoxyindole	5-MeOT	5-MT	mexamine	JTEJPPKMYBDEMY-UHFFFAOYSA-N	InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3	COc1ccc2[nH]cc(CCN)c2c1	5MOT	2-(5-methoxyindol-3-yl)ethylamine	5-Methoxytryptamine	2-(5-methoxy-1H-indol-3-yl)ethanamine	C11H14N2O	190.24170	5-methoxy-1H-indole-3-ethanamine		chebi:35618		wikipedia	5-Methoxytryptamine;	;cas	608-07-1;	;lincs	LSM-4582;	;kegg	C05659;	;hmdb	HMDB04095;	;formula	C11H14N2O;	;gmelin	1220927;	;beilstein	145587;	;metacyc	CPD-12018;	;pmid	23451999	22678752;	;reaxys	145587
chebi:60775				(2R,2(1)S)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid		ZCQHFRFEJXRZDF-YWANUUMDSA-N	COC(=O)CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(C=C)c4C)C1=CC=C([C@@H](C(=O)OC)[C@@]31C)C(=O)OC	718.79420	(2R,2(1)S)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid	(4S,4aR)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid 9-methyl ester	C41H42N4O8	3-[(1Z,6Z,12Z,17Z,23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-9-yl]propanoic acid	InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38,43,45H,1,11-12,14-15H2,2-8H3,(H,46,47)/b31-16-,33-18-,34-17-,35-19-/t38-,41+/m0/s1		chebi:25248	chebi:33575		formula	C41H42N4O8
chebi:28472		chebi:8425	chebi:26266		proanthocyanidin A2		O[C@@H]1Cc2c(O)cc3O[C@@]4(Oc5cc(O)cc(O)c5[C@@H]([C@H]4O)c3c2O[C@@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1	Epicatechin-(2beta->7,4beta->8)-epicatechin	InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27-,29-,30+/m1/s1	(2R,3R,8S,14R,15R)-2,8-bis(3,4-dihydroxyphenyl)-3,4-dihydro-2H,14H-8,14-methanochromeno[7,8-d][1,3]benzodioxocine-3,5,11,13,15-pentol	Proanthocyanidin A2	576.50440	C30H24O12	NSEWTSAADLNHNH-LSBOWGMISA-N				wikipedia	Proanthocyanidin_A2;	;kegg	C10237;	;hmdb	HMDB37655;	;formula	C30H24O12;	;cas	41743-41-3;	;patent	WO2010086319	US2011275598;	;pmid	23268742	23195766	22020306;	;knapsack	C00002934;	;reaxys	1304336
chebi:17374		chebi:21877	chebi:12664	chebi:12663	chebi:7411		N(6)-acetyl-N(6)-hydroxy-L-lysine		N6-acetyl-N6-hydroxy-L-lysine	N6-Acetyl-N6-hydroxy-L-lysine	204.22360	InChI=1S/C8H16N2O4/c1-6(11)10(14)5-3-2-4-7(9)8(12)13/h7,14H,2-5,9H2,1H3,(H,12,13)/t7-/m0/s1	YXKGOSZASIKYPU-ZETCQYMHSA-N	N(6)-acetyl-N(6)-hydroxy-L-lysine	N6-Acetyl-N6-hydroxylysine	C8H16N2O4	CC(=O)N(O)CCCC[C@H](N)C(O)=O		chebi:21545		cas	88492-29-9;	;kegg	C03955;	;formula	C8H16N2O4
chebi:102743				N-[(2S,3R)-4-[[(2S)-1-hydroxypropan-2-yl]-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-methoxy-3-methylbutyl]-N-methylcyclopropanecarboxamide		GUZASBNVYSIPQO-ZRGWGRIASA-N	459.503	C22H32F3N3O4	C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@@H](CN(C)C(=O)C2CC2)OC	InChI=1S/C22H32F3N3O4/c1-14(19(32-4)12-27(3)20(30)16-5-6-16)11-28(15(2)13-29)21(31)26-18-9-7-17(8-10-18)22(23,24)25/h7-10,14-16,19,29H,5-6,11-13H2,1-4H3,(H,26,31)/t14-,15+,19-/m1/s1				lincs	LSM-14089;	;formula	C22H32F3N3O4
chebi:28956		chebi:23342	chebi:3798		cobinamide		C48H72CoN11O8	InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+3/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1	[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)C3=C(C)C4=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co++]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O	990.08740	FEESAGIUMZGLMF-JFYQDRLCSA-M	Cbi	Cobinamid	Cob(I)inamide	cobinamide	Cobinamide		chebi:23390		cas	13497-85-3;	;pdbechem	CBY;	;kegg	C05774;	;formula	C48H72CoN11O8;	;gmelin	1018261;	;beilstein	4122727
chebi:59311				indan-5-ol		5-hydroxyindane	5-indanol	Oc1ccc2CCCc2c1	5-hydroxyindan	InChI=1S/C9H10O/c10-9-5-4-7-2-1-3-8(7)6-9/h4-6,10H,1-3H2	C9H10O	PEHSSTUGJUBZBI-UHFFFAOYSA-N	134.17510	2,3-dihydro-1H-inden-5-ol				cas	1470-94-6;	;beilstein	1936314;	;reaxys	1936314;	;formula	C9H10O
chebi:115819				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C21H33N3O6S/c1-7-20(25)24-11-14(2)19(29-5)12-23(4)21(26)17-9-8-16(22-31(6,27)28)10-18(17)30-13-15(24)3/h8-10,14-15,19,22H,7,11-13H2,1-6H3/t14-,15+,19+/m0/s1	CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C	NCNZCRGMWPPFEB-QMTMVMCOSA-N	C21H33N3O6S	455.570		chebi:24995		lincs	LSM-27276;	;formula	C21H33N3O6S
chebi:119050				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]-1-phenylmethanesulfonamide		InChI=1S/C20H30N4O4S/c1-15(2)19-12-24(23-21-19)11-10-17-8-9-18(20(13-25)28-17)22-29(26,27)14-16-6-4-3-5-7-16/h3-7,12,15,17-18,20,22,25H,8-11,13-14H2,1-2H3/t17-,18-,20-/m1/s1	C20H30N4O4S	422.543	CC(C)C1=CN(N=N1)CC[C@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)CC3=CC=CC=C3	RRAIEYROWAKKHB-QWFCFKBJSA-N				lincs	LSM-30499;	;formula	C20H30N4O4S
chebi:133005				2-methoxyacetaminophen glucuronide		4-acetamido-3-methoxyphenyl beta-D-glucopyranosiduronic acid	GDCCQRYSPGZVPX-DKBOKBLXSA-N	2-methoxyacetaminophen beta-D-glucuronide	2-methoxyacetaminophen O-beta-D-glucosiduronic acid	InChI=1S/C15H19NO9/c1-6(17)16-8-4-3-7(5-9(8)23-2)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h3-5,10-13,15,18-20H,1-2H3,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/m0/s1	357.313	C=1(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)C=CC(=C(C1)OC)NC(C)=O	C15H19NO9		chebi:15341	chebi:25235	chebi:22160		pmid	4850385;	;formula	C15H19NO9
chebi:62978				4-hydroxyprolinate		4-hydroxypyrrolidine-2-carboxylate	OC1CNC(C1)C([O-])=O	4-hydroxyproline anion	InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/p-1	130.12190	hydroxyprolinate	PMMYEEVYMWASQN-UHFFFAOYSA-M	hydroxyproline anion	C5H8NO3		chebi:33558		formula	C5H8NO3
chebi:81897				(-)-Jasmonoyl-L-isoleucine		323.42720	InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6-/t12-,13+,14+,17-/m0/s1	CC\\C=C/C[C@@H]1[C@@H](CC(=O)N[C@@H]([C@@H](C)CC)C(O)=O)CCC1=O	IBZYPBGPOGJMBF-QRHMYKSGSA-N	(-)-JA-L-Ile	C18H29NO4		chebi:51569		kegg	C18699;	;formula	C18H29NO4
chebi:92889				2-cyano-3-(3,4-dihydroxyphenyl)-2-propenamide		C10H8N2O3	204.183	C1=CC(=C(C=C1C=C(C#N)C(=O)N)O)O	InChI=1S/C10H8N2O3/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)	USOXQZNJFMKTKJ-UHFFFAOYSA-N		chebi:24689		lincs	LSM-3130;	;formula	C10H8N2O3
chebi:103839				2-(7-bromo-1-methyl-5-triazolo[4,5-c]pyridin-5-iumyl)-1-(2-naphthalenyl)ethanone		CN1C2=C(C=[N+](C=C2N=N1)CC(=O)C3=CC4=CC=CC=C4C=C3)Br	C18H14BrN4O	OXTWOFOMWUURDJ-UHFFFAOYSA-N	InChI=1S/C18H14BrN4O/c1-22-18-15(19)9-23(10-16(18)20-21-22)11-17(24)14-7-6-12-4-2-3-5-13(12)8-14/h2-10H,11H2,1H3/q+1	382.234				lincs	LSM-15189;	;formula	C18H14BrN4O
chebi:29659				Palustradiene		KEQXEEMBFONZBL-AZUAARDMSA-N	C20H32	CC(C)C1=CC2=C(CC1)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2	272.469	InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13-14,18H,6-12H2,1-5H3/t18-,20+/m0/s1	Palustradiene				cas	41577-36-0;	;kegg	C11881;	;formula	C20H32
chebi:103153				3-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-pyrrolidinyl)ethylamino]ethyl]-3-oxanyl]benzamide		407.480	DCVAKYLGJMAIQD-QYZOEREBSA-N	C21H30FN3O4	InChI=1S/C21H30FN3O4/c22-16-5-3-4-15(12-16)21(28)24-18-7-6-17(29-19(18)14-26)13-20(27)23-8-11-25-9-1-2-10-25/h3-5,12,17-19,26H,1-2,6-11,13-14H2,(H,23,27)(H,24,28)/t17-,18+,19+/m1/s1	C1CCN(C1)CCNC(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F				lincs	LSM-14498;	;formula	C21H30FN3O4
chebi:39164				(E)-acetamiprid		Acetamiprid	(E)-N-((6-chloro-3-pyridinyl)methyl)-N'-cyano-N-methylethanimidamide	CN(Cc1ccc(Cl)nc1)C(\\C)=N\\C#N	C10H11ClN4	(E)-N-(6-chloro-3-pyridyl)methyl-N'-cyano-N-methylacetamidine	InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+	222.67400	(1E)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide	WCXDHFDTOYPNIE-RIYZIHGNSA-N		chebi:39163		wikipedia	Acetamiprid;	;pesticides	acetamiprid;	;kegg	C18507;	;formula	C10H11ClN4;	;cas	135410-20-7;	;beilstein	8315700;	;reaxys	8315700
chebi:77757				lejimalide A		678.89770	N-{(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxooxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dien-1-yl}-N(2)-formyl-L-serinamide	C40H58N2O7	CO[C@H]1CC\\C=C(\\C)/C=C/C[C@H](OC)\\C=C(/C)\\C=C\\[C@@H](C)\\C=C\\C(=O)O[C@@H]([C@@H](C)\\C=C\\C=C\\1)C(\\C)=C\\C=C(/C)CNC(=O)[C@H](CO)NC=O	InChI=1S/C40H58N2O7/c1-29-13-11-17-35(47-7)16-10-9-15-33(5)39(34(6)23-21-32(4)26-41-40(46)37(27-43)42-28-44)49-38(45)24-22-30(2)19-20-31(3)25-36(48-8)18-12-14-29/h9-10,12-16,19-25,28,30,33,35-37,39,43H,11,17-18,26-27H2,1-8H3,(H,41,46)(H,42,44)/b14-12+,15-9+,16-10+,20-19+,24-22+,29-13-,31-25+,32-21+,34-23+/t30-,33+,35-,36+,37+,39+/m1/s1	FAVMTJDTJCBNEZ-MDFWTKNVSA-N		chebi:24079	chebi:25106	chebi:25698		cas	117582-91-9;	;reaxys	10410807;	;formula	C40H58N2O7
chebi:129868				(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C29H35N3O4	HOICHXXLPOYXSK-GNMOFYLKSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO	InChI=1S/C29H35N3O4/c1-20-16-32(21(2)19-33)29(34)26-14-24(23-10-12-25(35-4)13-11-23)15-30-28(26)36-27(20)18-31(3)17-22-8-6-5-7-9-22/h5-15,20-21,27,33H,16-19H2,1-4H3/t20-,21-,27+/m1/s1	489.607				lincs	LSM-41419;	;formula	C29H35N3O4
chebi:117988				N-[(2S,3R,6S)-6-[2-[[(4-chloroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]cyclohexanecarboxamide		437.961	CMUIIZXJLAYAHO-XUVXKRRUSA-N	C22H32ClN3O4	InChI=1S/C22H32ClN3O4/c23-16-6-8-17(9-7-16)25-22(29)24-13-12-18-10-11-19(20(14-27)30-18)26-21(28)15-4-2-1-3-5-15/h6-9,15,18-20,27H,1-5,10-14H2,(H,26,28)(H2,24,25,29)/t18-,19+,20+/m0/s1	C1CCC(CC1)C(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)NC3=CC=C(C=C3)Cl				lincs	LSM-29437;	;formula	C22H32ClN3O4
chebi:67478				lamesticumin E		InChI=1S/C31H48O4/c1-19(2)24-18-25(32)21(4)23(30(24,7)17-15-28(34)35-9)12-11-22-20(3)10-13-26-29(5,6)27(33)14-16-31(22,26)8/h22,24-26,32H,1,3,10-18H2,2,4-9H3/t22-,24-,25+,26-,30+,31+/m0/s1	484.71040	C31H48O4	COC(=O)CC[C@@]1(C)[C@@H](C[C@@H](O)C(C)=C1CC[C@H]1C(=C)CC[C@H]2C(C)(C)C(=O)CC[C@]12C)C(C)=C	JDTRJLXTQXQSSV-FJWCHDPXSA-N		chebi:35681	chebi:36130	chebi:25248		reaxys	21534281;	;formula	C31H48O4;	;pmid	21401117
chebi:107783				N-(1,1-dioxo-3-thiolanyl)-N-methyl-2-[[1-(2-phenylethyl)-2-benzimidazolyl]thio]acetamide		C22H25N3O3S2	CN(C1CCS(=O)(=O)C1)C(=O)CSC2=NC3=CC=CC=C3N2CCC4=CC=CC=C4	443.585	DJKAYBDAVYLRCG-UHFFFAOYSA-N	InChI=1S/C22H25N3O3S2/c1-24(18-12-14-30(27,28)16-18)21(26)15-29-22-23-19-9-5-6-10-20(19)25(22)13-11-17-7-3-2-4-8-17/h2-10,18H,11-16H2,1H3				lincs	LSM-19160;	;formula	C22H25N3O3S2
chebi:77688				formononetin(1-)		InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3/p-1	267.25670	HKQYGTCOTHHOMP-UHFFFAOYSA-M	C16H11O4	formononetin	COc1ccc(cc1)-c1coc2cc([O-])ccc2c1=O	3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate				formula	C16H11O4
chebi:98065				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		532.608	HNAQDDNENYJUKU-QIRSKFFZSA-N	CC1=CC=C(C=C1)S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)NCC4=CC5=C(C=C4)OCO5)O	C26H32N2O8S	InChI=1S/C26H32N2O8S/c1-17-2-6-21(7-3-17)37(31,32)28-13-19(29)14-33-15-25-22(28)8-5-20(36-25)11-26(30)27-12-18-4-9-23-24(10-18)35-16-34-23/h2-4,6-7,9-10,19-20,22,25,29H,5,8,11-16H2,1H3,(H,27,30)/t19-,20+,22+,25-/m1/s1		chebi:35358		lincs	LSM-9444;	;formula	C26H32N2O8S
chebi:50555				lambda(4)-tellane		InChI=1S/H4Te/h1H4	H4Te	BYADSUHJKDFAEG-UHFFFAOYSA-N	lambda(4)-tellane	[H][Te]([H])([H])[H]	131.63176				gmelin	674128;	;formula	H4Te
chebi:112478				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		509.621	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)[C@@H](C)CO	InChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)9-6-10-28-19(12-24-25-28)16-34-22(17)14-26(3)35(31,32)21-8-5-7-20(11-21)33-4/h5,7-8,11-12,17-18,22,29H,6,9-10,13-16H2,1-4H3/t17-,18-,22+/m0/s1	IZYFSJYDPLTURU-NPPFBWRTSA-N	C23H35N5O6S		chebi:24995		lincs	LSM-23890;	;formula	C23H35N5O6S
chebi:74379				phosphatidylinositol 42:0(1-)		phosphatidylinositol(42:0)	PI(42:0)	949.6744581	PI 42:0	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	C51H98O13P		chebi:57880		formula	C51H98O13P
chebi:117144				1-[4-(2-prop-2-enylphenoxy)butyl]pyrrolidine		InChI=1S/C17H25NO/c1-2-9-16-10-3-4-11-17(16)19-15-8-7-14-18-12-5-6-13-18/h2-4,10-11H,1,5-9,12-15H2	C17H25NO	259.387	XOSNMLBMTVINPR-UHFFFAOYSA-N	C=CCC1=CC=CC=C1OCCCCN2CCCC2		chebi:35618		lincs	LSM-28593;	;formula	C17H25NO
chebi:8784				Reduced Vitamin K		C31H50O3	Vitamin K hydroquinone	Cc1c([*])c(O)c2ccccc2c1O	173.188	Reduced Vitamin K				kegg	C05850;	;formula	C31H50O3
chebi:110419				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		C23H28N2O7S	476.545	OLENBHWSUKSNPF-LQOJQYNMSA-N	CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)OC	InChI=1S/C23H28N2O7S/c1-25(2)22(27)12-16-11-19-18-9-14(7-8-20(18)32-23(19)21(13-26)31-16)24-33(28,29)17-6-4-5-15(10-17)30-3/h4-10,16,19,21,23-24,26H,11-13H2,1-3H3/t16-,19+,21-,23-/m1/s1		chebi:35358		lincs	LSM-21867;	;formula	C23H28N2O7S
chebi:121746				2-[(2,3-dimethyl-7,8,9,10-tetrahydrophenanthridin-6-yl)thio]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide		382.481	C20H22N4O2S	CC1=C(C=C2C(=C1)C3=C(CCCC3)C(=N2)SCC(=O)NC4=NON=C4C)C	InChI=1S/C20H22N4O2S/c1-11-8-16-14-6-4-5-7-15(14)20(21-17(16)9-12(11)2)27-10-18(25)22-19-13(3)23-26-24-19/h8-9H,4-7,10H2,1-3H3,(H,22,24,25)	VJEIHWFCIBHXTM-UHFFFAOYSA-N				lincs	LSM-33188;	;formula	C20H22N4O2S
chebi:114947				2-(1-piperidinyl)-6-thiophen-2-yl-4-(trifluoromethyl)-3-pyridinecarbonitrile		C16H14F3N3S	337.364	C1CCN(CC1)C2=C(C(=CC(=N2)C3=CC=CS3)C(F)(F)F)C#N	InChI=1S/C16H14F3N3S/c17-16(18,19)12-9-13(14-5-4-8-23-14)21-15(11(12)10-20)22-6-2-1-3-7-22/h4-5,8-9H,1-3,6-7H2	KGBXGQJLQZFTGA-UHFFFAOYSA-N		chebi:18379		lincs	LSM-26410;	;formula	C16H14F3N3S
chebi:104693				N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C24H41N3O6S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C	InChI=1S/C24H41N3O6S/c1-17-14-27(18(2)16-28)24(29)21-13-20(25-34(6,30)31)10-11-22(21)33-19(3)9-7-8-12-32-23(17)15-26(4)5/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18+,19+,23+/m0/s1	HNAHSZOZZNPVNF-RTXPOLOASA-N	499.666		chebi:24995		lincs	LSM-16056;	;formula	C24H41N3O6S
chebi:83711				2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol		CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl	InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3	C14H17Cl2N3O	314.21000	STMIIPIFODONDC-UHFFFAOYSA-N	2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol		chebi:23697	chebi:26878		formula	C14H17Cl2N3O
chebi:74143				dTDP-6-deoxy-alpha-D-allose(2-)		C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O	InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11-,12-,13-,15-/m1/s1	C16H24N2O15P2	546.31370	thymidine 5'-[3-(6-deoxy-alpha-D-allopyranosyl) diphosphate]	dTDP-6-deoxy-alpha-D-allose	ZOSQFDVXNQFKBY-BVSJMFFESA-L				pmid	17053005;	;formula	C16H24N2O15P2
chebi:24684				hydroxybutyric acid		hydroxybutyric acids	C4H8O3	hydroxybutanoic acid	hydroxybutanoic acids		chebi:24654		formula	C4H8O3
chebi:50107				5beta-scymnol sulfate		(24R)-3alpha,7alpha,12alpha,24,26-pentahydroxy-5beta-cholestan-27-yl hydrogen sulfate	InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/t15-,16?,17+,18-,19-,20+,21?,22-,23-,24+,25+,26+,27-/m1/s1	[H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)COS(O)(=O)=O	548.73062	C27H48O9S	JKUSPYUETNXNRO-JWBDLDPOSA-N	5beta-Scymnol sulfate		chebi:16158		kegg	C16261;	;formula	C27H48O9S
chebi:89973				PC(P-18:0/18:1(11Z))		Phosphatidylcholine(36:1)	PC(18:0/18:1n7)	GPCho(18:0/18:1w7)	GPCho(18:0/18:1)	1-(1-Enyl-stearoyl)-2-vaccenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:0/18:1w7)	GPCho(18:0/18:1n7)	C([C@@](CO/C=C\\CCCCCCCCCCCCCCCC)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,36,39,43H,6-16,18,20-35,37-38,40-42H2,1-5H3/b19-17-,39-36-/t43-/m1/s1	Lecithin	JDTHSYITWRQVSV-CESBNGMCSA-N	772.132	PC(18:0/18:1)	PC aa C36:1	PC(36:1)	Phosphatidylcholine(18:0/18:1)	PC(18:0/18:1w7)	trimethyl(2-{[(2R)-3-[(1Z)-octadec-1-en-1-yloxy]-2-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)azanium	C44H86NO7P	GPCho(36:1)	Phosphatidylcholine(18:0/18:1n7)		chebi:36313		hmdb	HMDB11242;	;pmid	24023812;	;formula	C44H86NO7P
chebi:3219				bupropion		239.74086	C13H18ClNO	SNPPWIUOZRMYNY-UHFFFAOYSA-N	Bupropion	InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3	2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one	CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1		chebi:76224	chebi:26292		wikipedia	Bupropion;	;cas	34841-39-9	34911-55-2;	;lincs	LSM-1267;	;kegg	C06860	D07591;	;hmdb	HMDB01510;	;formula	C13H18ClNO;	;beilstein	2101062;	;drugbank	DB01156;	;reaxys	2101062;	;pmid	12826985	15876900;	;metacyc	CPD-3481
chebi:78912				triacontapentaenoic acid		triacontapentaenoic acids		chebi:26208	chebi:59202	chebi:27283		formula	
chebi:69883				ajuganipponin B		532.62250	(1S)-2-{(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl}-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2E)-2-methylbut-2-enoate	CHIBTOSDROCERR-OEGSVNHNSA-N	C29H40O9	InChI=1S/C29H40O9/c1-7-17(2)26(33)38-22(21-12-25(32)34-14-21)13-27(6)18(3)11-24(37-20(5)31)29(16-35-19(4)30)23(27)9-8-10-28(29)15-36-28/h7,12,18,22-24H,8-11,13-16H2,1-6H3/b17-7+/t18-,22+,23-,24+,27+,28+,29+/m1/s1	C\\C=C(/C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1CCC[C@]21CO1)C1=CC(=O)OC1		chebi:47622	chebi:133131	chebi:50523	chebi:51702	chebi:49193		pmid	21682262;	;formula	C29H40O9;	;reaxys	21728542
chebi:67456				Yunnankadsurin B		C23H28O7	YVMJUSKDPJGDHW-SYTFOFBDSA-N	InChI=1S/C23H28O7/c1-11-7-13-8-15(25-3)20(26-4)22(27-5)17(13)18-14(19(24)12(11)2)9-16-21(23(18)28-6)30-10-29-16/h8-9,11-12,19,24H,7,10H2,1-6H3/t11-,12-,19+/m0/s1	416.46420	COc1cc2C[C@H](C)[C@H](C)[C@@H](O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC				pmid	21381710;	;formula	C23H28O7
chebi:74395				(11E)-octadecenoyl-CoA		trans-vaccenoyl-coenzyme A	(11E)-octadecenoyl-coenzyme A	InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9+/t28-,32-,33-,34+,38-/m1/s1	1031.98000	CCCCCC\\C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	HEJOXXLSCAQQGQ-CNUSVTAZSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11E)-octadec-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	C39H68N7O17P3S	trans-vaccenoyl-CoA		chebi:33184	chebi:51006		cas	13673-88-6;	;formula	C39H68N7O17P3S
chebi:35951		chebi:52871		dioxo monocarboxylic acid		dioxo monocarboxylic acids		chebi:35871		
chebi:100728				N-[(2S,4aS,12aR)-5-methyl-2-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-thiazolecarboxamide		InChI=1S/C25H31N5O5S/c1-28-7-9-30(10-8-28)23(31)12-17-4-5-20-22(35-17)13-34-21-6-3-16(11-18(21)25(33)29(20)2)27-24(32)19-14-36-15-26-19/h3,6,11,14-15,17,20,22H,4-5,7-10,12-13H2,1-2H3,(H,27,32)/t17-,20-,22-/m0/s1	513.611	MBWHXZFHLNKYMT-XJABCFGWSA-N	C25H31N5O5S	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=CSC=N5)C(=O)N3C				lincs	LSM-12102;	;formula	C25H31N5O5S
chebi:102631				(2R,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-2-azetidinecarbonitrile		387.475	C24H25N3O2	GMLMGXOKFZUTJK-WPFOTENUSA-N	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)CC4=CC=NC=C4)CO	InChI=1S/C24H25N3O2/c25-15-21-24(20-8-6-19(7-9-20)18-4-2-1-3-5-18)22(16-28)27(21)23(29)14-17-10-12-26-13-11-17/h4,6-13,21-22,24,28H,1-3,5,14,16H2/t21-,22-,24+/m0/s1				lincs	LSM-13978;	;formula	C24H25N3O2
chebi:3398		chebi:166273		carbinoxamine		{2-[(4-Chloro-phenyl)-pyridin-2-yl-methoxy]-ethyl}-dimethyl-amine	C16H19ClN2O	InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3	(+-)-carbinoxamine	paracarbinoxamine	OJFSXZCBGQGRNV-UHFFFAOYSA-N	carbinoxaminum	CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1	2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine	carbinoxamine	carbinoxamine base	290.78800	Carbinoxamine	2-(p-chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine	carbinoxamina				wikipedia	Carbinoxamine;	;cas	486-16-8;	;lincs	LSM-1435;	;kegg	D07617	C06871;	;hmdb	HMDB14886;	;formula	290.78800	C16H19ClN2O;	;drugbank	DB00748;	;beilstein	250475;	;patent	US2800485	US2606195;	;reaxys	250475;	;pmid	6094812
chebi:87665		chebi:82336		rosanilin		Rosanilinium chloride	Fuchsin basic	4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride	basic fuchsin	CI Basic Violet 14	Rosanilinium hydrochloride	magenta I	basic violet 14	C.I. Basic Violet 14	Fuchsin, basic	C20H20ClN3	Fuchsine	337.847	Rosaniline chloride	Rosaniline hydrochloride	CI Basic Violet 14, monohydrochloride	Magenta	C.I. 42510	Basic magenta	Cl.C=1C(=CC=C(C1)N)C(=C2C=CC(=N)C=C2)C=3C=C(C(=CC3)N)C	NIKFYOSELWJIOF-SVFFXJIWSA-N	4-[(4-amino-3-methylphenyl)(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-iminium chloride	C.I. Basic Violet 14 monohydrochloride	InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H/b20-14-,21-17?;	Rosaniline	CI 42510	Rose aniline	Fuchsin				wikipedia	Fuchsine;	;kegg	C19252;	;formula	C20H20ClN3;	;cas	632-99-5;	;pmid	25727789	25974670	23977956;	;reaxys	8460837	4166684
chebi:79187				pppGp(2'->5')A		Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	C20H28N10O20P4	AAOPLQLDGHSOGE-INFSMZHSSA-N	InChI=1S/C20H28N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(46-18)1-44-52(38,39)48-13-11(32)7(2-45-53(40,41)50-54(42,43)49-51(35,36)37)47-19(13)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,38,39)(H,40,41)(H,42,43)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,34)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1	852.38640		chebi:37124	chebi:75800		metacyc	CPD-16785;	;formula	C20H28N10O20P4
chebi:88484				DG(16:1(9Z)/22:0/0:0)		Diacylglycerol	Diglyceride	1-Palmitoleoyl-2-behenoyl-sn-glycerol	Diacylglycerol(16:1/22:0)	DAG(16:1w7/22:0)	DG(16:1n7/22:0)	Diacylglycerol(16:1w7/22:0)	DG(16:1w7/22:0)	Diacylglycerol(38:1)	651.057	BZRVDTDUKMXTCU-QZEPCWIRSA-N	DG(38:1)	DAG(38:1)	DAG(16:1/22:0)	Diacylglycerol(16:1n7/22:0)	C41H78O5	(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl docosanoate	InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h14,16,39,42H,3-13,15,17-38H2,1-2H3/b16-14-/t39-/m0/s1	DAG(16:1n7/22:0)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])O	DG(16:1/22:0)		chebi:18035		hmdb	HMDB07144;	;pmid	20671299;	;formula	C41H78O5
chebi:5529				Gradolide		C25H34O7	Gradolide	InChI=1S/C25H34O7/c1-8-13(3)21(26)30-17-12-24(6,29)16-11-10-15(5)18(16)20-19(17)25(7,23(28)31-20)32-22(27)14(4)9-2/h8-10,16-20,29H,11-12H2,1-7H3/b13-8-,14-9-/t16-,17-,18+,19+,20-,24-,25-/m0/s1	BCRODGCGQKENCQ-SHQNSFORSA-N	C\\C=C(\\C)C(=O)O[C@H]1C[C@](C)(O)[C@H]2CC=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(=O)C(\\C)=C/C)[C@H]12	446.534		chebi:37667		cas	68852-48-2;	;kegg	C09468;	;knapsack	C00003294;	;formula	C25H34O7
chebi:57720				alpha-D-ribose 1-phosphate(2-)		C5H9O8P	InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5-/m1/s1	OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O	alpha-D-ribofuranose 1-phosphate	alpha-D-ribose 1-phosphate dianion	1-O-phosphonato-alpha-D-ribofuranose	228.09390	YXJDFQJKERBOBM-TXICZTDVSA-L	alpha-D-ribose 1-phosphate				beilstein	6893776;	;formula	C5H9O8P
chebi:15556		chebi:10918	chebi:18591	chebi:248		15-dehydro-prostaglandin I2		[H][C@]12C[C@@H](O)[C@H](\\C=C\\C(=O)CCCCC)[C@@]1([H])C\\C(O2)=C\\CCCC(O)=O	C20H30O5	(5Z,13E)-6,9alpha-epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoic acid	350.44920	15-deoxy-15-oxo-prostaglandin I2	15-keto PGI2	15-Ketoprostaglandin I2	15-Keto-pgi2	InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t16-,17-,18-,19+/m1/s1	YCLHGWBUIYKBPM-ABXKVQRYSA-N	(5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate		chebi:26345		cas	100311-07-7;	;kegg	C04835;	;formula	C20H30O5
chebi:77246				(12Z,15Z,18Z,21Z,24Z)-triacontapentaenoate		C30:5(omega-6)(1-)	(12Z,15Z,18Z,21Z,24Z)-triaconta-12,15,18,21,24-pentaenoate	SLPNZWQAANGGLR-WMPRHZDHSA-M	C30H49O2	441.70940	all-cis-triaconta-12,15,18,21,24-pentaenoate	(12Z,15Z,18Z,21Z,24Z)-triacontapentaenoate	InChI=1S/C30H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-29H2,1H3,(H,31,32)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18-	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCC([O-])=O		chebi:76567	chebi:78077	chebi:58950		formula	C30H49O2
chebi:77097				1-stearoyl-2-linoleoyl-sn-glycerol		1,2-DG 18:0/18:2(omega-6)	1-octadecanoyl-2-(9Z,12Z)-octadecadienoyl-sn-glycerol	Diacylglycerol(18:0/18:2)	DG(18:0/18:2omega6)	Diacylglycerol(18:0/18:2n6)	DG(18:0/18:2n6)	DG(18:0/18:2)	(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40H,3-11,13,15-17,19,21-36H2,1-2H3/b14-12-,20-18-/t37-/m0/s1	DAG(18:0/18:2omega6)	620.98600	AJMZUFBKADIAKC-SKTOPKGQSA-N	DG(18:0/18:2(9Z,12Z)/0:0)	(2S)-1-hydroxy-3-(stearoyloxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate	DAG(18:0/18:2)	DG(18:0/18:2/0:0)	C39H72O5	1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycerol	Diacylglycerol(36:2)	DG(36:2)	Diacylglycerol(18:0/18:2omega6)	DAG(36:2)	DAG(18:0/18:2n6)		chebi:17815	chebi:85701		hmdb	HMDB07161;	;formula	C39H72O5;	;lipid_maps_instance	LMGL02010050;	;cas	34487-26-8;	;reaxys	2068198;	;pmid	8527440
chebi:74190				N-octadecanoyl-4-hydroxy-15-methylhexadecasphinganine		TXSILJYLLSLNHK-UJNSZXMOSA-N	N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]octadecanamide	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	C35H71NO4	InChI=1S/C35H71NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-23-26-29-34(39)36-32(30-37)35(40)33(38)28-25-22-19-17-16-18-21-24-27-31(2)3/h31-33,35,37-38,40H,4-30H2,1-3H3,(H,36,39)/t32-,33+,35-/m0/s1	N-octadecanoyl-4-hydroxy-15-methylhexadecahydrosphingosine	569.94250		chebi:71234		formula	C35H71NO4
chebi:58780				2,6-dihydroxynicotinate		InChI=1S/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)/p-1	154.10030	Oc1ccc(C([O-])=O)c(O)n1	C6H4NO4	IGCZQNUHGOYVJI-UHFFFAOYSA-M	2,6-dihydroxypyridine-3-carboxylate		chebi:35757		beilstein	4425915;	;formula	C6H4NO4
chebi:10970				(R)-2-benzylsuccinyl-CoA		(R)-2-benzylsuccinyl-coenzyme A	(R)-2-Benzylsuccinyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC(O)=O)Cc1ccccc1	C32H46N7O19P3S	KIRGTNPWUTXDFF-PDQACDDGSA-N	957.73070	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2R)-2-benzyl-3-carboxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19-,20-,24-,25-,26+,30-/m1/s1		chebi:22746		kegg	C09817;	;formula	C32H46N7O19P3S
chebi:119631				N-[[(2R,3S)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		LKPBUWUQVMPFSV-SPEDKVCISA-N	C25H35N5O5S	517.643	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@@H](C)CO	InChI=1S/C25H35N5O5S/c1-17-12-30(18(2)15-31)25(32)21-10-20(19-8-6-5-7-9-19)11-26-24(21)35-22(17)13-29(4)36(33,34)23-14-28(3)16-27-23/h8,10-11,14,16-18,22,31H,5-7,9,12-13,15H2,1-4H3/t17-,18-,22-/m0/s1		chebi:35618		lincs	LSM-31077;	;formula	C25H35N5O5S
chebi:82825				neothyonidioside		(3beta)-16,18-dioxo-18,20-epoxylanosta-9(11),25-dien-3-yl 3-O-methyl-beta-D-glucopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-6-deoxy-beta-D-glucopyranosyl-(1->2)-4-O-sulfo-beta-D-xylopyranoside	OQBFQOOZNQRQAW-INFQXDPISA-N	CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](CO[C@H]4O[C@H]4CC[C@@]5(C)[C@@H](CC[C@@H]6C5=CC[C@]57[C@H](C(=O)C[C@@]65C)[C@](C)(CCCC(C)=C)OC7=O)C4(C)C)OS(O)(=O)=O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O	C53H82O24S	InChI=1S/C53H82O24S/c1-23(2)11-10-16-52(8)43-27(55)19-51(7)26-12-13-31-49(4,5)32(15-17-50(31,6)25(26)14-18-53(43,51)48(63)76-52)72-47-42(34(58)30(22-69-47)77-78(64,65)66)75-45-36(60)35(59)39(24(3)70-45)73-44-37(61)40(28(56)21-68-44)74-46-38(62)41(67-9)33(57)29(20-54)71-46/h14,24,26,28-47,54,56-62H,1,10-13,15-22H2,2-9H3,(H,64,65,66)/t24-,26-,28-,29-,30-,31+,32+,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47+,50-,51+,52+,53-/m1/s1	1135.26900		chebi:25000	chebi:37909		pmid	22271309;	;formula	C53H82O24S
chebi:127274				1-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C32H49N5O6	599.763	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4CC4	JVILTGOVTWEXFK-DJSJKVRESA-N	InChI=1S/C32H49N5O6/c1-20-16-37(21(2)19-38)31(39)27-15-26(33-32(40)34-30-23(4)35-43-24(30)5)12-13-28(27)42-22(3)9-7-8-14-41-29(20)18-36(6)17-25-10-11-25/h12-13,15,20-22,25,29,38H,7-11,14,16-19H2,1-6H3,(H2,33,34,40)/t20-,21+,22-,29-/m1/s1		chebi:24995		lincs	LSM-38834;	;formula	C32H49N5O6
chebi:53771				(R)-aceprometazine		C[C@H](CN1c2ccccc2Sc2ccc(cc12)C(C)=O)N(C)C	326.45600	InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3/t13-/m1/s1	1-{10-[(2R)-2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethanone	C19H22N2OS	XLOQNFNTQIRSOX-CYBMUJFWSA-N		chebi:53770		formula	C19H22N2OS
chebi:97433				1-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-3-(4-fluorophenyl)-1-methylurea		C[C@@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@H](CN(C)C(=O)NC2=CC=C(C=C2)F)OC	OEVRCWMHWGKQED-IXFSTUDKSA-N	InChI=1S/C24H33ClFN3O3/c1-17(13-29(18(2)16-30)14-19-7-5-6-8-22(19)25)23(32-4)15-28(3)24(31)27-21-11-9-20(26)10-12-21/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,27,31)/t17-,18+,23-/m0/s1	465.989	C24H33ClFN3O3				lincs	LSM-8812;	;formula	C24H33ClFN3O3
chebi:71050				hexadecasphinganine		C16 dihydrosphingosine	CCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO	C16 sphinganine	273.45460	ZKLREJQHRKUJHD-JKSUJKDBSA-N	InChI=1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h15-16,18-19H,2-14,17H2,1H3/t15-,16+/m0/s1	C16H35NO2	(2S,3R)-2-aminohexadecane-1,3-diol	hexadecadihydrosphingosine		chebi:22501		kegg	C13915;	;lipid_maps_instance	LMSP01040001;	;reaxys	11038472;	;formula	C16H35NO2;	;pmid	4307832	23060408	19648650	18023840
chebi:76479				(2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4-)		2trans,21cis,24cis,27cis,30cis,33cis-hexatriacontahexaenoyl-CoA(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA	1270.34700	HCKSDWYBQHGZRR-IAZRHCADSA-J	(2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-coenzyme A(4-)	InChI=1S/C57H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,36-37,44-46,50-52,56,67-68H,4,7,10,13,16,19-35,38-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,37-36+/t46-,50-,51-,52+,56-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-2,21,24,27,30,33-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	C57H90N7O17P3S		chebi:58856		formula	C57H90N7O17P3S
chebi:66745				phelligridin G		Oc1ccc(\\C=C\\C2=CC(=O)C3(O2)C(=Cc2cc(O)c(O)cc32)c2cc3oc(=O)c4cc(O)c(O)cc4c3c(=O)o2)cc1O	594.47810	FNYDGJUOSXPBRL-HNQUOIGGSA-N	3-{5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5',6'-dihydroxy-3-oxo-3H-spiro[furan-2,1'-inden]-2'-yl}-8,9-dihydroxy-1H,6H-pyrano[4,3-c]isochromene-1,6-dione	InChI=1S/C32H18O12/c33-20-4-2-13(5-21(20)34)1-3-15-8-28(39)32(44-15)18-11-25(38)22(35)7-14(18)6-19(32)26-12-27-29(31(41)42-26)16-9-23(36)24(37)10-17(16)30(40)43-27/h1-12,33-38H/b3-1+	C32H18O12		chebi:18946		reaxys	10050771;	;formula	C32H18O12;	;pmid	15844878
chebi:16508		chebi:10451	chebi:23260	chebi:41387		cis,cis-muconic acid		(2Z,4Z)-hexa-2,4-dienedioic acid	OC(=O)\\C=C/C=C\\C(O)=O	(2Z,4Z)-HEXA-2,4-DIENEDIOIC ACID	(Z,Z)-2,4-hexadienedioic acid	C6H6O4	TXXHDPDFNKHHGW-CCAGOZQPSA-N	InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-	cis,cis-2,4-Hexadienedioic acid	142.10944		chebi:38407		cas	1119-72-8;	;pdbechem	CCU;	;kegg	C02480;	;formula	C6H6O4;	;beilstein	1722246;	;pmid	23720149	24320235;	;knapsack	C00007490
chebi:31660				Glymidine sodium		Glymidine sodium	C13H14N3O4S.Na				cas	3459-20-9;	;kegg	D01356;	;formula	C13H14N3O4S.Na
chebi:132814				beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-D-Glcp		beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc	beta-D-galactosyl-(1-3)-N-acetyl-beta-D-galactosaminyl-(1-4)-beta-D-galactosyl-(1-4)-D-glucose	O[C@H]1[C@H](O[C@@H](O[C@@H]2[C@H]([C@H](O[C@@H]3[C@H](O)[C@H]([C@H](O[C@@H]4[C@H](OC(O)[C@@H]([C@H]4O)O)CO)O[C@@H]3CO)O)O[C@H](CO)[C@@H]2O)NC(C)=O)[C@@H]([C@H]1O)O)CO	HCXIEPLIUZXCMD-NLFJORDCSA-N	C26H45NO21	707.631	beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	InChI=1S/C26H45NO21/c1-6(32)27-11-22(48-25-18(39)14(35)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)46-21-10(5-31)45-26(19(40)16(21)37)47-20-9(4-30)42-23(41)17(38)15(20)36/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18-,19-,20-,21+,22-,23?,24+,25+,26+/m1/s1	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-D-glucose	Galbeta1-3GalNAcbeta1-4Galbeta1-4Glc				pmid	16406213;	;formula	C26H45NO21
chebi:117275				2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		C26H33N3O6	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC	483.558	UPMRBEOCYVNRMT-HMMJVGNDSA-N	InChI=1S/C26H33N3O6/c1-29(2)14-25(32)28-17-6-9-22-20(10-17)21-11-19(34-23(15-30)26(21)35-22)12-24(31)27-13-16-4-7-18(33-3)8-5-16/h4-10,19,21,23,26,30H,11-15H2,1-3H3,(H,27,31)(H,28,32)/t19-,21+,23+,26-/m1/s1		chebi:22475		lincs	LSM-28724;	;formula	C26H33N3O6
chebi:131436				N-acetyl-L-phosphinothricin		(2S)-2-acetamido-4-(methylphosphinato)butanoic acid	223.164	N-Acetyl-L-Glufosinate	C7H14NO5P	N-Acetylphosphinothricin	InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)/t6-/m0/s1	N([C@@H](CCP(=O)(C)O)C(O)=O)C(C)=O	L-N-Acetylphosphinothricin	N-Acetylphinothricin	VZVQOWUYAAWBCP-LURJTMIESA-N		chebi:21545	chebi:52057		kegg	C17952;	;formula	C7H14NO5P;	;metacyc	CPD-9999;	;patent	WO9827201;	;pmid	8696362;	;reaxys	4352690
chebi:70815				N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		N-acyl-1-beta-D-glucosyl-15-methylhexadecasphing-4-enine	C24H44NO8R	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	N-acyl-1-D-glucosyl-15-methylhexadecasphing-4-enine		chebi:83264		pmid	7651085;	;formula	C24H44NO8R
chebi:79662				16beta,17beta-Dihydroxy-16-methylestr-4-en-3-one		InChI=1S/C19H28O3/c1-18-8-7-14-13-6-4-12(20)9-11(13)3-5-15(14)16(18)10-19(2,22)17(18)21/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16-,17+,18-,19-/m0/s1	C[C@]1(O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1O	C19H28O3	304.42380	BKSZWISEIVLVFV-LUMNHQOCSA-N				cas	1911-14-4;	;kegg	C15144;	;formula	C19H28O3
chebi:102355				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester		InChI=1S/C15H24F3NO5/c1-22-14(21)6-11-2-3-12-13(24-11)9-23-8-10(20)7-19(12)5-4-15(16,17)18/h10-13,20H,2-9H2,1H3/t10-,11-,12-,13+/m1/s1	C15H24F3NO5	355.351	COC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2CCC(F)(F)F)O	NGKDTDLAKVOKMV-LPWJVIDDSA-N				lincs	LSM-13707;	;formula	C15H24F3NO5
chebi:122499				N-[(2R,3R,6S)-6-[2-[[(2,5-difluoroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide		C21H30F2N4O5	InChI=1S/C21H30F2N4O5/c22-14-1-3-16(23)18(11-14)26-21(30)24-6-5-15-2-4-17(19(13-28)32-15)25-20(29)12-27-7-9-31-10-8-27/h1,3,11,15,17,19,28H,2,4-10,12-13H2,(H,25,29)(H2,24,26,30)/t15-,17+,19-/m0/s1	C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)NC2=C(C=CC(=C2)F)F)CO)NC(=O)CN3CCOCC3	456.484	ULTMRAJJWBMPBO-WDYCEAGBSA-N		chebi:22475		lincs	LSM-33942;	;formula	C21H30F2N4O5
chebi:48844				roxithromycin		InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1	(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-10-{[(2-methoxyethoxy)methoxy]imino}-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one	9-[O-(2-methoxyethoxymethyl)-oxime] of erythromycin	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O	RXZBMPWDPOLZGW-HITVVWEBSA-N	837.04662	C41H76N2O15		chebi:48924	chebi:25106		beilstein	6951235;	;patent	FR2473525	US4349545;	;lincs	LSM-20929;	;formula	C41H76N2O15;	;drugbank	DB00778
chebi:38283				1,2-dicarba-closo-dodecaborane(12)		C2H12B10	PPDYBWGWYRHTPJ-UHFFFAOYSA-N	144.22668	[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]822([H])[C]933([H])[B]%1045([H])[C]6123[H]	o-carborane(12)	o-dicarbadodecaborane(12)	1,2-dicarbadodecaborane(12)	1,2-dicarba-closo-dodecaborane(12)	InChI=1S/C2H12B10/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11/h1-12H	o-barene	o-carborane		chebi:38282		cas	16872-09-6;	;gmelin	27211;	;formula	C2H12B10
chebi:69105				ent-7alpha-hydroxy-18-acetoxykaur-16-ene		InChI=1S/C22H34O3/c1-14-11-22-12-16(14)6-7-17(22)21(4)9-5-8-20(3,13-25-15(2)23)18(21)10-19(22)24/h16-19,24H,1,5-13H2,2-4H3/t16-,17-,18+,19+,20+,21-,22-/m0/s1	[H][C@@]12CC[C@@]3([H])[C@]4(C)CCC[C@](C)(COC(C)=O)[C@@]4([H])C[C@@H](O)[C@@]3(CC1=C)C2	C22H34O3	DVQAFABFSBJZIB-NXWUBYMWSA-N	346.50360				pmid	22085418;	;formula	C22H34O3
chebi:69399				Monanchocidin B, rel-		InChI=1S/C45H78N6O8.C2HF3O2/c1-3-35-21-15-16-25-43(58-35)32-34-23-24-36-38(44(26-18-20-33(2)57-44)49-42(48-43)51(34)36)40(53)56-31-17-13-11-9-7-5-4-6-8-10-12-14-22-37-39(52)50(30-19-28-46)41(54)45(55,59-37)27-29-47;3-2(4,5)1(6)7/h15,21,33-38,41,54-55H,3-14,16-20,22-32,46-47H2,1-2H3,(H,48,49);(H,6,7)/t33-,34+,35+,36-,37-,38-,41-,43+,44-,45+;/m0./s1	C47H79F3N6O10	JUYJTWWVQUBXQS-MJWABNJBSA-N	[O-]C(=O)C(F)(F)F.[H][C@@]12CC[C@@]3([H])[C@@H](C(=O)OCCCCCCCCCCCCCC[C@]4([H])O[C@](O)(CCN)[C@H](O)N(CCCN)C4=O)[C@@]4(CCC[C@H](C)O4)NC(N[C@@]4(CCC=C[C@@H](CC)O4)C1)=[N+]23	945.15960				pmid	21848268;	;formula	C47H79F3N6O10
chebi:67465				3-epi-14,15-dihydrocaryoptin		BUBXHOXEGBNWPX-WBTQUOTHSA-N	C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CC[C@H](OC(C)=O)[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2CCO[C@H]2O1	C26H38O9	494.57450	(1R,2S,4aR,5S,6R,8S,8aR)-8a-[(acetyloxy)methyl]-5-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxirane]-2,8-diyl diacetate	InChI=1S/C26H38O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h14,18-23H,6-13H2,1-5H3/t14-,18-,19-,20+,21+,22+,23+,24+,25+,26-/m1/s1		chebi:133131	chebi:47622		reaxys	4728548;	;formula	C26H38O9;	;pmid	21539300
chebi:125887				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		InChI=1S/C29H36N4O6S/c1-19-16-33(20(2)18-34)28(35)15-22-14-23(12-13-26(22)39-27(19)17-32(3)40(4,37)38)30-29(36)31-25-11-7-9-21-8-5-6-10-24(21)25/h5-14,19-20,27,34H,15-18H2,1-4H3,(H2,30,31,36)/t19-,20+,27+/m1/s1	568.687	DDZZKLXHTCIGTN-JVAFGIKQSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	C29H36N4O6S				lincs	LSM-37454;	;formula	C29H36N4O6S
chebi:5826				Hymenoxon		C15H22O5	PYINVOHSOZSEPB-DKGLCQEFSA-N	InChI=1S/C15H22O5/c1-7-4-11-9(8(2)13(17)19-11)6-15(3)10(7)5-12(16)20-14(15)18/h7,9-12,14,16,18H,2,4-6H2,1,3H3/t7-,9-,10+,11-,12-,14-,15+/m1/s1	282.333	Hymenoxon	C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@]2(C)[C@H](O)O[C@@H](O)C[C@@H]12				cas	57377-32-9;	;kegg	C09482;	;knapsack	C00003304;	;formula	C15H22O5
chebi:74182				N-hexacosanoyl-15-methylhexadecasphinganine		666.15580	N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]hexacosanamide	InChI=1S/C43H87NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-32-35-38-43(47)44-41(39-45)42(46)37-34-31-28-25-23-24-27-30-33-36-40(2)3/h40-42,45-46H,4-39H2,1-3H3,(H,44,47)/t41-,42+/m0/s1	N-hexacosanoyl-15-methylhexadecadihydrosphingosine	QKRGNOAENJLAKR-ACEXITHZSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C	C43H87NO3		chebi:70845		formula	C43H87NO3
chebi:18189		chebi:10270	chebi:22413	chebi:12331		alpha-D-ribofuranose 5-phosphate		alpha-D-ribose 5-phosphate	alpha-D-Ribose 5-phosphate	KTVPXOYAKDPRHY-AIHAYLRMSA-N	O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	alpha-D-ribofuranose 5-(dihydrogen phosphate)	InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5+/m1/s1	5-O-phosphono-alpha-D-ribofuranose	230.10980	C5H11O8P		chebi:52742		pdbechem	HSX;	;kegg	C03736;	;formula	C5H11O8P;	;metacyc	CPD-15318;	;reaxys	2333182;	;pmid	22745722	21193409
chebi:112351				4-[[bis(2-hydroxyethyl)amino]methyl]-2,6-ditert-butylphenol		InChI=1S/C19H33NO3/c1-18(2,3)15-11-14(13-20(7-9-21)8-10-22)12-16(17(15)23)19(4,5)6/h11-12,21-23H,7-10,13H2,1-6H3	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CN(CCO)CCO	C19H33NO3	323.471	WUXCIWVRVOPALZ-UHFFFAOYSA-N				lincs	LSM-23763;	;formula	C19H33NO3
chebi:100130				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		C21H25N3O6S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=N4	JZVGIVMTJSWJDH-ZWVMGRIOSA-N	InChI=1S/C21H25N3O6S/c1-31(27,28)24-13-5-6-18-16(8-13)17-9-15(29-19(12-25)21(17)30-18)10-20(26)23-11-14-4-2-3-7-22-14/h2-8,15,17,19,21,24-25H,9-12H2,1H3,(H,23,26)/t15-,17+,19+,21-/m1/s1	447.507		chebi:35358		lincs	LSM-11509;	;formula	C21H25N3O6S
chebi:100681				N-[(2R,4aS,12aS)-5-methyl-2-[2-(4-morpholinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide		InChI=1S/C27H29F2N3O6/c1-31-22-6-4-18(14-25(33)32-8-10-36-11-9-32)38-24(22)15-37-23-7-3-17(13-19(23)27(31)35)30-26(34)16-2-5-20(28)21(29)12-16/h2-3,5,7,12-13,18,22,24H,4,6,8-11,14-15H2,1H3,(H,30,34)/t18-,22+,24-/m1/s1	RISZPRWRWDPXQV-RVSNTGDXSA-N	C27H29F2N3O6	529.533	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N5CCOCC5				lincs	LSM-12055;	;formula	C27H29F2N3O6
chebi:103497				4-(dimethylamino)-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C32H55N5O6/c1-22(2)33-32(41)36(8)20-29-23(3)19-37(24(4)21-38)31(40)27-18-26(34-30(39)13-11-16-35(6)7)14-15-28(27)43-25(5)12-9-10-17-42-29/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H,33,41)(H,34,39)/t23-,24-,25-,29+/m1/s1	C32H55N5O6	605.810	SUHZFPHQAJGSMY-IKOOFXLXSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14841;	;formula	C32H55N5O6
chebi:112259				4-chloro-3-(1-piperidinylsulfonyl)-N-(2-thiazolyl)benzamide		C1CCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NC3=NC=CS3)Cl	InChI=1S/C15H16ClN3O3S2/c16-12-5-4-11(14(20)18-15-17-6-9-23-15)10-13(12)24(21,22)19-7-2-1-3-8-19/h4-6,9-10H,1-3,7-8H2,(H,17,18,20)	385.892	C15H16ClN3O3S2	YBDJXIBCMORRIJ-UHFFFAOYSA-N		chebi:35358		lincs	LSM-23671;	;formula	C15H16ClN3O3S2
chebi:112753				benzoic acid [3,4-dihydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methyl ester		362.335	InChI=1S/C17H18N2O7/c1-9-7-19(17(24)18-14(9)22)15-13(21)12(20)11(26-15)8-25-16(23)10-5-3-2-4-6-10/h2-7,11-13,15,20-21H,8H2,1H3,(H,18,22,24)	CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COC(=O)C3=CC=CC=C3)O)O	C17H18N2O7	MBXHULDEJNNQLN-UHFFFAOYSA-N		chebi:26440		lincs	LSM-24163;	;formula	C17H18N2O7
chebi:26915				tetrahydronicotinamide adenine dinucleotide phosphate		tetrahydronicotinamide adenine dinucleotide phosphates		chebi:37007		formula	
chebi:52924				thiazole orange cation		[H]C(=C1Sc2ccccc2N1C)c1cc[n+](C)c2ccccc12	3-methyl-2-[(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium	C19H17N2S	XRXJDLHDDHBJOJ-UHFFFAOYSA-N	1-methyl-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolin-1-ium	thiazole orange(1+)	305.41700	InChI=1S/C19H17N2S/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19/h3-13H,1-2H3/q+1				formula	C19H17N2S
chebi:118423				1-(1,3-benzodioxol-5-yl)-3-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]urea		InChI=1S/C26H32N4O6/c31-16-24-21(28-26(33)27-18-6-9-22-23(14-18)35-17-34-22)8-7-20(36-24)15-25(32)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-6,9,14,20-21,24,31H,7-8,10-13,15-17H2,(H2,27,28,33)/t20-,21+,24+/m1/s1	C1C[C@@H]([C@@H](O[C@H]1CC(=O)N2CCN(CC2)C3=CC=CC=C3)CO)NC(=O)NC4=CC5=C(C=C4)OCO5	C26H32N4O6	GZDPKZCGLLNMKC-DPLHUUCSSA-N	496.556				lincs	LSM-29872;	;formula	C26H32N4O6
chebi:93665				1-[(3S,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)COCC4=CC=C(C=C4)OC)C)CN(C)S(=O)(=O)C5=CC=C(C=C5)F	NJCFHVZVQQXDMT-FBYVDAEASA-N	804.969	C43H53FN4O8S	InChI=1S/C43H53FN4O8S/c1-30-26-48(31(2)28-54-29-33-14-19-37(53-5)20-15-33)42(49)39-25-36(46-43(50)45-35-12-7-6-8-13-35)18-23-40(39)56-32(3)11-9-10-24-55-41(30)27-47(4)57(51,52)38-21-16-34(44)17-22-38/h6-8,12-23,25,30-32,41H,9-11,24,26-29H2,1-5H3,(H2,45,46,50)/t30-,31+,32+,41+/m1/s1		chebi:24995		lincs	LSM-4139;	;formula	C43H53FN4O8S
chebi:69742				mucusisoflavone B		C40H32O10	672.67610	InChI=1S/C40H32O10/c1-20(2)10-24-17-40(3,50-33-7-5-22(12-27(24)33)29-19-49-35-16-26(42)14-32(45)37(35)39(29)47)9-8-23-11-21(4-6-30(23)43)28-18-48-34-15-25(41)13-31(44)36(34)38(28)46/h4-16,18-19,24,41-45H,17H2,1-3H3/b9-8+/t24-,40+/m1/s1	OPQNVODKGMOOPC-ZJVGCZFCSA-N	CC(C)=C[C@@H]1C[C@@](C)(Oc2ccc(cc12)-c1coc2cc(O)cc(O)c2c1=O)\\C=C\\c1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O	rel-(2'R,4'S)-2'-{(E)-2-[5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl)-2-hydroxyphenyl]ethenyl}-5,7-dihydroxy-2'-methyl-4'-(2-methylprop-1-en-1-yl)-3',4'-dihydro-2'H,4H-[3,6'-bi-1-benzopyran]-4-one		chebi:38755		reaxys	21646915;	;formula	C40H32O10;	;pmid	21619045
chebi:121986				8-(butan-2-ylthio)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione		InChI=1S/C17H19ClN4O2S/c1-4-10(2)25-17-19-14-13(15(23)20-16(24)21(14)3)22(17)9-11-5-7-12(18)8-6-11/h5-8,10H,4,9H2,1-3H3,(H,20,23,24)	HWJUDZZLUIULRG-UHFFFAOYSA-N	CCC(C)SC1=NC2=C(N1CC3=CC=C(C=C3)Cl)C(=O)NC(=O)N2C	C17H19ClN4O2S	378.878				lincs	LSM-33429;	;formula	C17H19ClN4O2S
chebi:28794		chebi:3906	chebi:41552	chebi:101256	chebi:23402		coumarin		2H-1-Benzopyran-2-one	Cumarin	1,2-Benzopyrone	Rattex	C9H6O2	2-Propenoic acid, 3-(2-hydroxyphenyl)-, d-lactone	o-hydroxycinnamic acid delta-lactone	2H-benzo[b]pyran-2-one	InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H	Benzo-alpha-pyrone	Tonka bean camphor	2H-chromen-2-one	5,6-Benzo-2-pyrone	o-Hydroxycinnamic acid lactone	ZYGHJZDHTFUPRJ-UHFFFAOYSA-N	O=c1ccc2ccccc2o1	Coumarinic anhydride	Benzo-a-pyrone	2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone	146.14270	cis-o-Coumarinic acid lactone	Coumarine				wikipedia	Coumarin;	;lincs	LSM-2519;	;kegg	C05851	D07751;	;formula	C9H6O2	146.14270;	;beilstein	383644;	;metacyc	COUMARIN;	;knapsack	C00002460;	;reaxys	383644;	;cas	91-64-5;	;hmdb	HMDB01218;	;gmelin	165222;	;drugbank	DB04665;	;pmid	17988284	21798343	8735869	21462332	21046436	19025869
chebi:89998				PC(o-22:1(13Z)/22:3(10Z,13Z,16Z))		Phosphatidylcholine(22:1/22:3)	(2-{[(2R)-3-[(13Z)-docos-13-en-1-yloxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	C52H98NO7P	O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])CCCCCCCCCCCC/C=C\\CCCCCCCC	Lecithin	GPCho(22:1w9/22:3w6)	PC(22:1w9/22:3w6)	Phosphatidylcholine(44:4)	880.313	1-Erucyl-2-(10Z,13Z,16Z-docosatrienoyl)-sn-glycero-3-phosphocholine	PC(44:4)	PC(22:1/22:3)	GPCho(22:1/22:3)	InChI=1S/C52H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,27,29,51H,6-14,16,18-19,24-26,28,30-50H2,1-5H3/b17-15-,22-20-,23-21-,29-27-/t51-/m1/s1	GPCho(44:4)	PC ae C44:4	Phosphatidylcholine(22:1w9/22:3w6)	GPCho(22:1n9/22:3n6)	PC(22:1n9/22:3n6)	ADCPDRAGQLKVRI-DFPONBFASA-N	PC(O-44:4)	Phosphatidylcholine(22:1n9/22:3n6)		chebi:36313		hmdb	HMDB13453;	;formula	C52H98NO7P
chebi:62791				3-nonaprenyl-4-hydroxy-5-methoxybenzoate		4-hydroxy-3-methoxy-5-nonaprenylbenzoate	4-hydroxy-3-methoxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzoate	all-trans-3-nonaprenyl-4-hydroxy-5-methoxybenzoate	all-trans-4-hydroxy-3-methoxy-5-nonaprenylbenzoate	InChI=1S/C53H80O4/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53(55)56)39-51(57-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3,(H,55,56)/p-1/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+	780.19200	3-methoxy-4-hydroxy-5-all-trans-nonaprenylbenzoate	3-methoxy-4-hydroxy-5-nonaprenylbenzoate	COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O)C([O-])=O	FDPPBYXDOXRDHA-JSGWLJPKSA-M	C53H79O4		chebi:24675		metacyc	CPD-9898;	;formula	C53H79O4
chebi:125247				LSM-36717		395.451	C19H29N3O6	LYLZBZSQPMJUOG-ACWOFJMJSA-N	InChI=1S/C19H29N3O6/c1-13(23)19(28)16(25)11-12-20-22-18(27)10-4-2-3-9-17(26)21-14-7-5-6-8-15(14)24/h5-8,12-13,16,19,23-25,28H,2-4,9-11H2,1H3,(H,21,26)(H,22,27)/t13-,16+,19-/m1/s1	C[C@H]([C@H]([C@H](CC=NNC(=O)CCCCCC(=O)NC1=CC=CC=C1O)O)O)O		chebi:13248		lincs	LSM-36717;	;formula	C19H29N3O6
chebi:122907				1-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-fluorophenyl)urea		FIOSTBRHNPGFJR-NROSNUSPSA-N	485.506	C1COCCN1C(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)F	InChI=1S/C25H28FN3O6/c26-15-1-3-16(4-2-15)27-25(32)28-17-5-6-21-19(11-17)20-12-18(34-22(14-30)24(20)35-21)13-23(31)29-7-9-33-10-8-29/h1-6,11,18,20,22,24,30H,7-10,12-14H2,(H2,27,28,32)/t18-,20-,22+,24+/m1/s1	C25H28FN3O6				lincs	LSM-34350;	;formula	C25H28FN3O6
chebi:61337				1-hexyl-3-methylimidazolium		[C6mim]	C10H19N2	1-hexyl-3-methyl-1H-imidazol-3-ium	InChI=1S/C10H19N2/c1-3-4-5-6-7-12-9-8-11(2)10-12/h8-10H,3-7H2,1-2H3/q+1	RVEJOWGVUQQIIZ-UHFFFAOYSA-N	[hmim]	CCCCCCn1cc[n+](C)c1	167.27130		chebi:61321		formula	C10H19N2
chebi:67333				Veraguamide D		InChI=1S/C38H62N4O8/c1-13-16-17-20-28-26(10)33(43)39-29(22(4)5)35(45)40(11)30(23(6)7)37(47)50-32(25(9)15-3)36(46)42-21-18-19-27(42)34(44)41(12)31(24(8)14-2)38(48)49-28/h1,22-32H,14-21H2,2-12H3,(H,39,43)/t24-,25-,26-,27-,28+,29-,30-,31-,32-/m0/s1	C38H62N4O8	CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C	IAJYQKUPYJPDLQ-QLLVAUIFSA-N	702.92090		chebi:35213		pmid	21446699;	;formula	C38H62N4O8
chebi:129180				(2R,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile		NSZKTJJQZYFHQH-CMKODMSKSA-N	C20H24N2O3	InChI=1S/C20H24N2O3/c1-25-13-19(24)22-17(11-21)20(18(22)12-23)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h5,7-10,17-18,20,23H,2-4,6,12-13H2,1H3/t17-,18-,20+/m0/s1	COCC(=O)N1[C@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO	340.417				lincs	LSM-40731;	;formula	C20H24N2O3
chebi:75945				dioleoylglycerol		di-(9Z)-octadecenoylglycerol	C39H72O5	DG[18:1(omega-9)/18:1(omega-9)]	[*]OCC(CO[*])O[*]	620.5379417		chebi:18035		formula	C39H72O5
chebi:41226				3-[4-(2-pyrrolidin-1-ylethoxy)benzyl]-2-[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]-1-benzothiophen-6-ol		3-[4-(2-pyrrolidin-1-ylethoxy)benzyl]-2-[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]-1-benzothiophene-6-ol	KEDLOQLGBOISAT-UHFFFAOYSA-N	543.72060	C32H37N3O3S	[H]Oc1c([H])c([H])c2c(c(sc2c1[H])-c1c([H])nc(OC([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c1[H])C([H])([H])c1c([H])c([H])c(OC([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c1[H]	InChI=1S/C32H37N3O3S/c36-26-8-11-28-29(21-24-5-9-27(10-6-24)37-19-17-34-13-1-2-14-34)32(39-30(28)22-26)25-7-12-31(33-23-25)38-20-18-35-15-3-4-16-35/h5-12,22-23,36H,1-4,13-21H2				pdbechem	BT3;	;formula	C32H37N3O3S
chebi:86838				lignin cw compound-3024		C34H36O11	CC(=O)OCC(C(C=1C=CC(=C(C1)OC)OC)OC2=CC=C(C=C2)/C=C/C(=O)OC)OC=3C=CC(/C=C/C(=O)OC)=CC3OC	620.225761972	XTDWPEMKHYTIGB-ODPUSEOTSA-N	InChI=1S/C34H36O11/c1-22(35)43-21-31(45-28-15-9-24(19-29(28)39-3)11-18-33(37)42-6)34(25-12-16-27(38-2)30(20-25)40-4)44-26-13-7-23(8-14-26)10-17-32(36)41-5/h7-20,31,34H,21H2,1-6H3/b17-10+,18-11+		chebi:24689		formula	C34H36O11
chebi:128535				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide		InChI=1S/C31H39N3O9S2/c1-21-18-34(22(2)20-35)31(36)17-23-16-24(32-44(37,38)27-11-7-25(41-4)8-12-27)6-15-29(23)43-30(21)19-33(3)45(39,40)28-13-9-26(42-5)10-14-28/h6-16,21-22,30,32,35H,17-20H2,1-5H3/t21-,22+,30-/m0/s1	RFGPXVMTNFVDAR-ZQLNOWDWSA-N	661.789	C31H39N3O9S2	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO		chebi:35358		lincs	LSM-40089;	;formula	C31H39N3O9S2
chebi:91767				(2S)-1-[(2S)-3-methyl-1-oxo-2-[[oxo-[(2S,3S)-3-[oxo(propylamino)methyl]-2-oxiranyl]methyl]amino]pentyl]-2-pyrrolidinecarboxylic acid methyl ester		397.467	C19H31N3O6	XGWSRLSPWIEMLQ-RQLZCWDZSA-N	InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11?,12-,13-,14-,15-/m0/s1	CCCNC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H](C(C)CC)C(=O)N2CCC[C@H]2C(=O)OC		chebi:16670		lincs	LSM-1653;	;formula	C19H31N3O6
chebi:113334				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)N=N2)[C@H](C)CO	InChI=1S/C29H39N5O3/c1-22-16-34(23(2)20-35)29(36)10-7-15-33-18-27(30-31-33)21-37-28(22)19-32(3)17-24-11-13-26(14-12-24)25-8-5-4-6-9-25/h4-6,8-9,11-14,18,22-23,28,35H,7,10,15-17,19-21H2,1-3H3/t22-,23-,28+/m1/s1	PZMMCWSZGDQDET-MRJKTFCFSA-N	505.653	C29H39N5O3		chebi:24995		lincs	LSM-24745;	;formula	C29H39N5O3
chebi:117692				N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		561.735	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C	C29H43N3O6S	InChI=1S/C29H43N3O6S/c1-21-18-32(22(2)20-33)29(34)26-17-24(30-39(35,36)25-12-7-6-8-13-25)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-31(4)5/h6-8,12-15,17,21-23,28,30,33H,9-11,16,18-20H2,1-5H3/t21-,22-,23-,28-/m1/s1	DKJIIKWCTXJSNY-TZTMDHJLSA-N		chebi:24995		lincs	LSM-29141;	;formula	C29H43N3O6S
chebi:52266				SNIR4 dye		SNIR4	[K+].[K+].CN1c2ccc(NC(=O)CI)cc2C(C)(C)\\C1=C\\C=C\\C=C\\C=C\\C1=[N+](CCS([O-])(=O)=O)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O	C36H36IK2N3O10S3	971.98100	dipotassium (2E)-2-[(2E,4E,6E)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}hepta-2,4,6-trien-1-ylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate	TZMDGHYNUMZBHU-UHFFFAOYSA-L	dipotassium 2-[(1E,3E,5E,7Z)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}hepta-1,3,5-trien-1-yl]-1,1-dimethyl-3-(2-sulfonatoethyl)-1H-benzo[e]indolium-6,8-disulfonate	InChI=1S/C36H38IN3O10S3.2K/c1-35(2)27-19-23(38-33(41)22-37)13-15-28(27)39(5)31(35)11-9-7-6-8-10-12-32-36(3,4)34-26-20-24(52(45,46)47)21-30(53(48,49)50)25(26)14-16-29(34)40(32)17-18-51(42,43)44;;/h6-16,19-21H,17-18,22H2,1-5H3,(H3-,38,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2				formula	C36H36IK2N3O10S3
chebi:59814				L-alpha-amino acid anion		88.08520	C2H3NO2R	L-alpha-amino carboxylate	C[C@H](N)C([O-])=O		chebi:33558		formula	C2H3NO2R
chebi:93672				3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one		C16H10ClF3N2O3	370.711	QKOWACXSXTXRKA-UHFFFAOYSA-N	C1=CC(=CC=C1C2=NN(C(=O)O2)CC3=C(C=CC(=C3)Cl)O)C(F)(F)F	InChI=1S/C16H10ClF3N2O3/c17-12-5-6-13(23)10(7-12)8-22-15(24)25-14(21-22)9-1-3-11(4-2-9)16(18,19)20/h1-7,23H,8H2				lincs	LSM-4148;	;formula	C16H10ClF3N2O3
chebi:101778				N-[(2R,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		527.032	C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC	InChI=1S/C24H31ClN2O7S/c1-16(12-27(17(2)14-28)35(30,31)20-8-6-19(25)7-9-20)23(32-4)13-26(3)24(29)18-5-10-21-22(11-18)34-15-33-21/h5-11,16-17,23,28H,12-15H2,1-4H3/t16-,17+,23-/m0/s1	KWUJCNXGEDOTIS-MFEFFIJZSA-N	C24H31ClN2O7S		chebi:35358		lincs	LSM-13140;	;formula	C24H31ClN2O7S
chebi:71956				retaspimycin hydrochloride		IPI-504	C31H45N3O8.HCl	OIRUWDYJGMHDHJ-AFXVCOSJSA-N	Cl.CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)\\C(C)=C\\C=C/[C@H](OC)[C@@H](OC(N)=O)\\C(C)=C\\[C@H](C)[C@H]1O)cc(O)c2NCC=C	InChI=1S/C31H45N3O8.ClH/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35;/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38);1H/b11-9-,18-10+,20-15+;/t17-,19+,24+,25+,27-,29+;/m1./s1	retaspimycin monohydrochloride	624.16500	17-Allylamino-17-demethoxygeldanamycin hydroquinone hydrochloride	IPI 504	(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(allylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate hydrochloride	C31H46ClN3O8				kegg	D09376;	;formula	C31H45N3O8.HCl	C31H46ClN3O8;	;cas	857402-63-2;	;patent	WO2010135426	US2008255080	WO2005063714;	;pmid	20383346	22246317	20940293	21851215	19671750	19642950	17090671	19952119	18644253	21383049	21762967	22652777	21907929	18794084	18852131	23199899	17395781	17624530	20191425	21106982	19036086	21258415	20940188	19860734	21825009;	;reaxys	11329862
chebi:87483				mauveine C		Cc1ccc(Nc2cc(C)c3nc4cc(C)c(N)cc4[n+](-c4ccc(C)cc4)c3c2)cc1	7-amino-1,8-dimethyl-3-(4-methylanilino)-5-(4-methylphenyl)phenazin-5-ium	C28H27N4	KAXCJIYHQZDDPZ-UHFFFAOYSA-O	419.54020	InChI=1S/C28H26N4/c1-17-5-9-21(10-6-17)30-22-13-20(4)28-27(15-22)32(23-11-7-18(2)8-12-23)26-16-24(29)19(3)14-25(26)31-28/h5-16H,1-4H3,(H2,29,30)/p+1				reaxys	11140323;	;formula	C28H27N4
chebi:79768				17abeta-Hydroxy-D-homoandrost-4-en-3-one propionate		InChI=1S/C23H34O3/c1-4-21(25)26-20-7-5-6-18-17-9-8-15-14-16(24)10-12-22(15,2)19(17)11-13-23(18,20)3/h14,17-20H,4-13H2,1-3H3/t17-,18-,19-,20-,22-,23-/m0/s1	CCC(=O)O[C@H]1CCC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	D-Homotestosterone propionate	358.51430	C23H34O3	VBXGBFDLNSIXQO-WAUHAFJUSA-N		chebi:33308		kegg	C15266;	;formula	C23H34O3
chebi:97619				(2S,3S,3aR,9bR)-1-(2-fluorobenzoyl)-3-(hydroxymethyl)-6-oxo-N-propyl-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		LVLNEDZJLRSBBP-JVODISISSA-N	C27H27FN4O4	InChI=1S/C27H27FN4O4/c1-2-11-30-25(34)24-20(15-33)19-14-31-22(10-9-17(26(31)35)16-6-5-12-29-13-16)23(19)32(24)27(36)18-7-3-4-8-21(18)28/h3-10,12-13,19-20,23-24,33H,2,11,14-15H2,1H3,(H,30,34)/t19-,20-,23+,24-/m0/s1	490.527	CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CN=CC=C4)[C@@H]2N1C(=O)C5=CC=CC=C5F)CO				lincs	LSM-8998;	;formula	C27H27FN4O4
chebi:31492				Diisopropylamine dichloroacetate		C6H15N.C2H2Cl2O2	Diisopropylamine dichloroacetate				cas	660-27-5;	;kegg	D01816;	;formula	C6H15N.C2H2Cl2O2
chebi:59299				S. flexneri Y polysaccharide		(C26H43NO17)n	alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosamine	[(->2)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->)]n				pmid	15186860;	;formula	(C26H43NO17)n
chebi:116626				N-(4-methoxyphenyl)-3,4-dihydroquinolin-2-amine		C16H16N2O	252.312	JSPWKXVREJVMOS-UHFFFAOYSA-N	InChI=1S/C16H16N2O/c1-19-14-9-7-13(8-10-14)17-16-11-6-12-4-2-3-5-15(12)18-16/h2-5,7-10H,6,11H2,1H3,(H,17,18)	COC1=CC=C(C=C1)NC2=NC3=CC=CC=C3CC2				lincs	LSM-28081;	;formula	C16H16N2O
chebi:24057				fluoren-9-ones				chebi:3992		formula	
chebi:126387				1-[(1S)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-cyclopropylethanone		InChI=1S/C28H32ClN3O3/c1-30-23-12-20(35-2)9-10-21(23)26-27(30)24(14-33)31(13-19-5-3-4-6-22(19)29)15-28(26)16-32(17-28)25(34)11-18-7-8-18/h3-6,9-10,12,18,24,33H,7-8,11,13-17H2,1-2H3/t24-/m1/s1	C28H32ClN3O3	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)CC5CC5)CC6=CC=CC=C6Cl)CO	494.026	TYKFUBYMPYLPTF-XMMPIXPASA-N				lincs	LSM-37952;	;formula	C28H32ClN3O3
chebi:108503				4-[[2-(phenylmethyl)-1-benzimidazolyl]sulfonyl]morpholine		C18H19N3O3S	InChI=1S/C18H19N3O3S/c22-25(23,20-10-12-24-13-11-20)21-17-9-5-4-8-16(17)19-18(21)14-15-6-2-1-3-7-15/h1-9H,10-14H2	ULFFECNMOAPKDI-UHFFFAOYSA-N	357.429	C1COCCN1S(=O)(=O)N2C3=CC=CC=C3N=C2CC4=CC=CC=C4				lincs	LSM-19879;	;formula	C18H19N3O3S
chebi:71234				N-acyl-15-methylhexadecaphytosphingosine		N-acyl-(4-hydroxyl)-15-methylhexadecasphinganine	N-acyl-4-hydroxy-15-methylhexadecasphinganine	CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O	C18H36NO4R		chebi:84403		formula	C18H36NO4R
chebi:89198				DG(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)/0:0)		InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,37,40H,3-5,7,9-10,15-16,21-36H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-/t37-/m0/s1	DG(36:5)	DAG(36:5)	614.940	Diacylglycerol(18:2n6/18:3n3)	Diacylglycerol	DG(18:2n6/18:3n3)	Diglyceride	1-Linoleoyl-2-a-linolenoyl-sn-glycerol	DAG(18:2w6/18:3w3)	PGXBELQFNRPKBC-WBVIKXMWSA-N	Diacylglycerol(18:2w6/18:3w3)	DAG(18:2n6/18:3n3)	Diacylglycerol(36:5)	DAG(18:2/18:3)	(2S)-1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	DG(18:2/18:3)	C39H66O5	1-Linoleoyl-2-alpha-linolenoyl-sn-glycerol	Diacylglycerol(18:2/18:3)	DG(18:2w6/18:3w3)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O		chebi:18035		hmdb	HMDB07250;	;pmid	20671299;	;formula	C39H66O5
chebi:63493				9-thia-1,3,6,8-tetraazatricyclo[4.3.1.1(3,8)]undecane 9,9-dioxide		9-thia-1,3,6,8-tetraazatricyclo[4.3.1.1(3,8)]undecane 9,9-dioxide	C6H12N4O2S	O=S1(=O)N2CN3CCN(C2)CN1C3	WJEZQLYNQHFQIZ-UHFFFAOYSA-N	InChI=1S/C6H12N4O2S/c11-13(12)9-3-7-1-2-8(5-9)6-10(13)4-7/h1-6H2	204.25000				reaxys	1076828	14817;	;formula	C6H12N4O2S;	;pmid	22043012
chebi:9861				Uncinatone		IQGPVLVWUUPQMQ-FVINQWEUSA-N	InChI=1S/C20H22O4/c1-9-5-6-20(4)13(11(9)3)8-14(21)15-16(20)18(23)19-12(17(15)22)7-10(2)24-19/h8,10,22-23H,5-7H2,1-4H3/t10-,20-/m0/s1	326.387	C20H22O4	C[C@H]1Cc2c(O1)c(O)c1c(C(=O)C=C3C(C)=C(C)CC[C@]13C)c2O	Uncinatone				cas	99624-92-7;	;kegg	C09976;	;knapsack	C00003021;	;formula	C20H22O4
chebi:113063				N-[3-[(2-phenyl-4-quinazolinyl)amino]phenyl]acetamide		C22H18N4O	354.405	CC(=O)NC1=CC=CC(=C1)NC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4	IBCJHQBSQYNQJM-UHFFFAOYSA-N	InChI=1S/C22H18N4O/c1-15(27)23-17-10-7-11-18(14-17)24-22-19-12-5-6-13-20(19)25-21(26-22)16-8-3-2-4-9-16/h2-14H,1H3,(H,23,27)(H,24,25,26)				lincs	LSM-24473;	;formula	C22H18N4O
chebi:94485				(6R,7S)-7-[[2-[2-(aminomethyl)phenyl]-1-oxoethyl]amino]-3-[[[1-(carboxymethyl)-5-tetrazolyl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		SLAYUXIURFNXPG-MAUKXSAKSA-N	C20H21N7O6S2	C1C(=C(N2[C@H](S1)[C@H](C2=O)NC(=O)CC3=CC=CC=C3CN)C(=O)O)CSC4=NN=NN4CC(=O)O	InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18+/m0/s1	519.557		chebi:23066		lincs	LSM-5241;	;formula	C20H21N7O6S2
chebi:8980				SB 243213		Cc1cc2CCN(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2cc1C(F)(F)F	SB 243213	428.408	C22H19F3N4O2	InChI=1S/C22H19F3N4O2/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30)	ZETBBVYSBABLHL-UHFFFAOYSA-N		chebi:46867		kegg	C11743;	;formula	C22H19F3N4O2
chebi:82664				iron(0)		55.84500	iron metal	iron(0)	[Fe]	Fe(0)	XEEYBQQBJWHFJM-UHFFFAOYSA-N	Fen	Fe	InChI=1S/Fe	iron powder	iron dust				cas	7439-89-6;	;wikipedia	Iron;	;reaxys	4122945;	;formula	Fe
chebi:75162				eupatin		COc1ccc(cc1O)-c1oc2cc(OC)c(OC)c(O)c2c(=O)c1O	360.31480	ZZEQOHMDRQUMMH-UHFFFAOYSA-N	InChI=1S/C18H16O8/c1-23-10-5-4-8(6-9(10)19)17-16(22)14(20)13-11(26-17)7-12(24-2)18(25-3)15(13)21/h4-7,19,21-22H,1-3H3	3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one	3,3',5-trihydroxy-4',6,7-trimethoxyflavone	C18H16O8		chebi:28802	chebi:27124		cas	19587-65-6;	;reaxys	1441245;	;formula	C18H16O8;	;lipid_maps_instance	LMPK12113003
chebi:114553				N-butyl-N-methyl-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazo]-4-oxobutanamide		OPKDBXYZIGYRJI-UHFFFAOYSA-N	CCCCN(C)C(=O)CCC(=O)NNC1=NC2=CC=CC=C2C3=NC(=NN31)C	InChI=1S/C19H25N7O2/c1-4-5-12-25(3)17(28)11-10-16(27)22-23-19-21-15-9-7-6-8-14(15)18-20-13(2)24-26(18)19/h6-9H,4-5,10-12H2,1-3H3,(H,21,23)(H,22,27)	C19H25N7O2	383.448				lincs	LSM-26014;	;formula	C19H25N7O2
chebi:82713				SB220025		InChI=1S/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24)	4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine	SB-220025	Nc1nccc(n1)-c1c(ncn1C1CCNCC1)-c1ccc(F)cc1	SB 220025	C18H19FN6	338.38210	VSPFURGQAYMVAN-UHFFFAOYSA-N				drugbank	DB04338;	;pdbechem	SB4;	;pmid	22138711	9454815;	;formula	C18H19FN6;	;reaxys	9007200
chebi:41037				5-benzyl-1-(2-hydroxyethoxymethyl)uracil		276.28780	InChI=1S/C14H16N2O4/c17-6-7-20-10-16-9-12(13(18)15-14(16)19)8-11-4-2-1-3-5-11/h1-5,9,17H,6-8,10H2,(H,15,18,19)	SPJAGILXQBHHSZ-UHFFFAOYSA-N	C14H16N2O4	BAU	5-benzylacyclouridine	5-benzyl-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione	OCCOCn1cc(Cc2ccccc2)c(=O)[nH]c1=O		chebi:46789	chebi:15734		pdbechem	BAU;	;reaxys	4516567;	;formula	C14H16N2O4
chebi:28483		chebi:1775	chebi:40586	chebi:20295		N-acetylhistamine		153.18186	alpha-N-acetylhistamine	CC(=O)NCCc1c[nH]cn1	4-(2-acetamidoethyl)imidazole	N-[2-(1H-IMIDAZOL-4-YL)ETHYL]ACETAMIDE	C7H11N3O	4-(2-acetylaminoethyl)imidazole	InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)	4-(beta-Acetylaminoethyl)imidazole	XJWPISBUKWZALE-UHFFFAOYSA-N	omega-N-acetylhistamine	Nalpha-acetylhistamine	N-[2-(1H-imidazol-4-yl)ethyl]acetamide	N-Acetylhistamine	Nomega-acetylhistamine		chebi:22160		cas	673-49-4;	;pdbechem	AHN;	;kegg	C05135;	;hmdb	HMDB13253;	;formula	C7H11N3O;	;beilstein	6330;	;drugbank	DB04622;	;pmid	4545658	7760582	3933141;	;reaxys	6330
chebi:84621				(Sp)-7-bromo-7-deaza-cAMPS		ANYHLORLGDQOPM-IOIQHYAZSA-N	(2S,4aR,6R,7R,7aS)-6-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-7-hydroxy-2-sulfanyltetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one	Sp-7-Br-7-CH-cAMPS	InChI=1S/C11H12BrN4O5PS/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-7(17)8-5(20-11)2-19-22(18,23)21-8/h1,3,5,7-8,11,17H,2H2,(H,18,23)(H2,13,14,15)/t5-,7-,8-,11-,22+/m1/s1	423.18000	Nc1ncnc2n(cc(Br)c12)[C@@H]1O[C@@H]2CO[P@@](S)(=O)O[C@H]2[C@H]1O	C11H12BrN4O5PS	(Sp)-7-bromo-7-deazaadenosine-3',5'-cyclic monophosphorothioate	7-bromo-7-deaza-Sp-cAMPS				pmid	24605759;	;formula	C11H12BrN4O5PS
chebi:42535				5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid		C5H3FN2O4	5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid	SEHFUALWMUWDKS-UHFFFAOYSA-N	[H]OC(=O)c1n([H])c(=O)n([H])c(=O)c1F	174.08680	5-FLUORO-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID	InChI=1S/C5H3FN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)		chebi:26447		pdbechem	FOT;	;formula	C5H3FN2O4
chebi:100419				2-[(3R,6aR,8R,10aR)-1-(3-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(1-piperidinyl)ethanone		C1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3S(=O)(=O)C4=CC(=CC=C4)Cl)O	WUWHFUUUQPRUMO-UKAVVXHISA-N	487.011	InChI=1S/C22H31ClN2O6S/c23-16-5-4-6-19(11-16)32(28,29)25-13-17(26)14-30-15-21-20(25)8-7-18(31-21)12-22(27)24-9-2-1-3-10-24/h4-6,11,17-18,20-21,26H,1-3,7-10,12-15H2/t17-,18-,20-,21+/m1/s1	C22H31ClN2O6S		chebi:35358		lincs	LSM-11794;	;formula	C22H31ClN2O6S
chebi:61892				dipyrrolylmethanemethyl-L-cysteine residue(4-)		dipyrrolylmethyl-L-cysteine(4-)	pyrromethane cofactor(4-)	dipyrromethane cofactor(4-)	C23H24N4O9S	dipyrrolylmethyl-L-cysteine residue(4-)	532.52300	dipyrrole cofactor(4-)		chebi:35754		resid	AA0252;	;pmid	3042456	18936296;	;formula	C23H24N4O9S
chebi:31447				Cyclohexyl acetate		Cyclohexyl acetate	InChI=1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3	CC(=O)OC1CCCCC1	C8H14O2	142.196	YYLLIJHXUHJATK-UHFFFAOYSA-N		chebi:33308		cas	622-45-7;	;kegg	C12297;	;formula	C8H14O2
chebi:66601				lychnostatin 1		408.44220	(3aR,4S,6R,10S,11S,11aS)-6-(acetyloxy)-11-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxododecahydrocyclodeca[b]furan-4-yl 2-methylprop-2-enoate	OLFNVRXCVQOTPN-ZBTOSGMISA-N	2-propenoic acid, 2-methyl-, (3aR,4S,6R,10S,11S,11aS)-6-(acetyloxy)dodecahydro-11-hydroxy-6,10-dimethyl-3-methylene-2,7-dioxocyclodeca[b]furan-4-yl ester	InChI=1S/C21H28O8/c1-10(2)19(25)27-14-9-21(6,29-13(5)22)15(23)8-7-11(3)17(24)18-16(14)12(4)20(26)28-18/h11,14,16-18,24H,1,4,7-9H2,2-3,5-6H3/t11-,14-,16+,17-,18-,21+/m0/s1	[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](C[C@@](C)(OC(C)=O)C(=O)CC[C@H](C)[C@@H]2O)OC(=O)C(C)=C	C21H28O8		chebi:73011	chebi:3992	chebi:47622	chebi:35681		cas	128700-83-4;	;pmid	2380713;	;formula	C21H28O8
chebi:15138				sulfide(2-)		sulfide	UCKMPCXJQFINFW-UHFFFAOYSA-N	[S--]	sulphide	S	sulfide(2-)	S(2-)	32.06600	Sulfide	InChI=1S/S/q-2	sulfanediide				cas	18496-25-8;	;um-bbd_compid	c0569;	;formula	S
chebi:82510				N-Nitrosofolic acid		N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-pteridinyl)-L-Glutamic acid	Nc1nc2[nH]cc(CNc3ccc(cc3)C(=O)N(N=O)[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)n1	InChI=1S/C19H18N8O7/c20-19-24-15-14(16(30)25-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)17(31)27(26-34)12(18(32)33)5-6-13(28)29/h1-4,8,12,21H,5-7H2,(H,28,29)(H,32,33)(H3,20,22,24,25,30)/t12-/m0/s1	QPQDSWYBXPBZPJ-LBPRGKRZSA-N	470.39560	C19H18N8O7		chebi:37445		cas	29291-35-8;	;kegg	C19480;	;formula	C19H18N8O7
chebi:127453				1-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C32H49N5O6	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4CC4	599.763	JVILTGOVTWEXFK-LLIWRNBMSA-N	InChI=1S/C32H49N5O6/c1-20-16-37(21(2)19-38)31(39)27-15-26(33-32(40)34-30-23(4)35-43-24(30)5)12-13-28(27)42-22(3)9-7-8-14-41-29(20)18-36(6)17-25-10-11-25/h12-13,15,20-22,25,29,38H,7-11,14,16-19H2,1-6H3,(H2,33,34,40)/t20-,21-,22-,29+/m0/s1		chebi:24995		lincs	LSM-39011;	;formula	C32H49N5O6
chebi:8060				Phenelzine		InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2	Phenelzine	RMUCZJUITONUFY-UHFFFAOYSA-N	NNCCc1ccccc1	C8H12N2	136.195		chebi:32877		cas	51-71-8;	;lincs	LSM-5928;	;kegg	C07430	D08349;	;formula	C8H12N2
chebi:62141				S-[(2E,6E)-farnesyl]-L-cysteine zwitterion		(2R)-2-azaniumyl-3-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]sulfanyl}propanoate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CSC[C@H]([NH3+])C([O-])=O	325.50900	S-(2E,6E)-farnesyl-L-cysteine	InChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21)/b15-9+,16-11+/t17-/m0/s1	C18H31NO2S	SYSLNQMKLROGCL-BCYUYYMPSA-N				pmid	17425716;	;formula	C18H31NO2S;	;metacyc	CPD-12581
chebi:81065				Penicillin X		C16H18N2O5S	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O	InChI=1S/C16H18N2O5S/c1-16(2)12(15(22)23)18-13(21)11(14(18)24-16)17-10(20)7-8-3-5-9(19)6-4-8/h3-6,11-12,14,19H,7H2,1-2H3,(H,17,20)(H,22,23)/t11-,12+,14-/m1/s1	AZCVBVRUYHKWHU-MBNYWOFBSA-N	350.39000		chebi:17334		cas	525-91-7;	;kegg	C17404;	;formula	C16H18N2O5S
chebi:103484				1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		492.652	DGSOXKKLHVIDDH-ZBNTXBBCSA-N	InChI=1S/C26H44N4O5/c1-17(2)28-26(33)29-21-10-11-23-22(13-21)25(32)30(19(4)16-31)15-18(3)24(14-27-6)34-12-8-7-9-20(5)35-23/h10-11,13,17-20,24,27,31H,7-9,12,14-16H2,1-6H3,(H2,28,29,33)/t18-,19+,20-,24-/m1/s1	C26H44N4O5	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-14828;	;formula	C26H44N4O5
chebi:75450				1-oleoyl-2-linoleoyl-sn-glycerol		Diacylglycerol(36:3)	C39H70O5	DG(18:1/18:2)	1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycerol	Diacylglycerol(18:1/18:2)	DG (18:1(n-9)/18:2(n-6)/0:0)	Diacylglycerol(18:1w9/18:2w6)	DAG(18:1/18:2)	DAG(36:3)	DG(18:1n9/18:2n6)	Diacylglycerol(18:1n9/18:2n6)	618.97010	DAG(18:1n9/18:2n6)	InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,37,40H,3-11,13,15-16,21-36H2,1-2H3/b14-12-,19-17-,20-18-/t37-/m0/s1	(2S)-1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate	BLZVZPYMHLXLHG-JOBMVARSSA-N	DG(18:1w9/18:2w6)	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	DG(18:1/18:2/0:0)	DAG(18:1w9/18:2w6)		chebi:17815		hmdb	HMDB07219;	;formula	C39H70O5;	;lipid_maps_instance	LMGL02010056
chebi:130890				1-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		580.759	InChI=1S/C33H48N4O5/c1-23-19-37(24(2)22-38)32(39)29-18-28(35-33(40)34-27-11-6-5-7-12-27)15-16-30(29)42-25(3)10-8-9-17-41-31(23)21-36(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,38H,8-10,13-14,17,19-22H2,1-4H3,(H2,34,35,40)/t23-,24+,25+,31-/m0/s1	WSGOBIVUANXEAU-UMDYSXRGSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4	C33H48N4O5		chebi:24995		lincs	LSM-42439;	;formula	C33H48N4O5
chebi:46505				(3R,4R)-piperidine-3,4-diol		(3R,4R)-piperidine-3,4-diol	IZXWMVPZODQBRB-RFZPGFLSSA-N	117.14638	C5H11NO2	PIPERIDINE-3,4-DIOL	InChI=1S/C5H11NO2/c7-4-1-2-6-3-5(4)8/h4-8H,1-3H2/t4-,5-/m1/s1	[H]O[C@]1([H])C([H])([H])N([H])C([H])([H])C([H])([H])[C@@]1([H])O[H]				pdbechem	XIF;	;formula	C5H11NO2
chebi:98558				2-(dimethylamino)-N-[(4R,7R,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		FGNLLZJYKQVDAW-XMERXJNXSA-N	InChI=1S/C28H39FN4O4/c1-19-14-33(15-21-9-7-8-10-24(21)29)20(2)18-37-25-12-11-22(30-27(34)17-31(3)4)13-23(25)28(35)32(5)16-26(19)36-6/h7-13,19-20,26H,14-18H2,1-6H3,(H,30,34)/t19-,20-,26-/m1/s1	514.633	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CN(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3F	C28H39FN4O4		chebi:24995		lincs	LSM-9937;	;formula	C28H39FN4O4
chebi:28965		chebi:38711	chebi:23688	chebi:23689	chebi:13632		dicarboxylic acid dianion		dicarboxylate	[O-]C(=O)[*]C([O-])=O	dicarboxylates	a dicarboxylate	dicarboxylic acid dianion	dicarboxylic acid dianions	C2O4R		chebi:35693	chebi:38716		formula	C2O4R
chebi:74441				N-lauroylglycine		CCCCCCCCCCCC(=O)NCC(O)=O	(dodecanoylamino)acetic acid	Acylglycine c:12	JWGGSJFIGIGFSQ-UHFFFAOYSA-N	dodecanamidoacetic acid	InChI=1S/C14H27NO3/c1-2-3-4-5-6-7-8-9-10-11-13(16)15-12-14(17)18/h2-12H2,1H3,(H,15,16)(H,17,18)	257.36910	2-dodecanamidoacetic acid	C14H27NO3	N-dodecanoylglycine		chebi:29348	chebi:16180		hmdb	HMDB13272;	;reaxys	1790401;	;formula	C14H27NO3
chebi:70578				(22E,24S)-5alpha,8alpha-epidioxy-24-methylcholesta-6,9,22-trien-3beta -ol		FWPYIYVSYQRISA-ASXQMYNESA-N	InChI=1S/C28H42O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,12,15-16,18-23,29H,9-11,13-14,17H2,1-6H3/b8-7+/t19-,20-,21+,22-,23-,25-,26-,27-,28+/m1/s1	C28H42O3	426.63130	[H][C@@]1(CC[C@]2([H])[C@]1(C)CC=C1[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3)[C@H](C)\\C=C\\[C@@H](C)C(C)C				pmid	20961091;	;formula	C28H42O3
chebi:35492				cystine zwitterion		240.30256	3,3'-disulfanediylbis(2-ammoniopropanoate)	[NH3+]C(CSSCC([NH3+])C([O-])=O)C([O-])=O	C6H12N2O4S2	InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)	LEVWYRKDKASIDU-UHFFFAOYSA-N	3,3'-dithiobis(2-ammoniopropanoate)				gmelin	51007;	;formula	C6H12N2O4S2
chebi:93516				6-(1,3-benzodioxol-5-yl)-N-[(2-methyl-3-furanyl)methyl]-4-quinazolinamine		CC1=C(C=CO1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5	InChI=1S/C21H17N3O3/c1-13-16(6-7-25-13)10-22-21-17-8-14(2-4-18(17)23-11-24-21)15-3-5-19-20(9-15)27-12-26-19/h2-9,11H,10,12H2,1H3,(H,22,23,24)	ONVZMCUWBPPGDN-UHFFFAOYSA-N	C21H17N3O3	359.379				lincs	LSM-3940;	;formula	C21H17N3O3
chebi:117322				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C22H30N2O6/c1-28-7-6-23-20(26)11-15-10-17-16-9-14(24-21(27)8-13-2-3-13)4-5-18(16)30-22(17)19(12-25)29-15/h4-5,9,13,15,17,19,22,25H,2-3,6-8,10-12H2,1H3,(H,23,26)(H,24,27)/t15-,17+,19+,22-/m1/s1	418.484	C22H30N2O6	COCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4	HRBYSLULMJVYNQ-TXDFXGTJSA-N				lincs	LSM-28771;	;formula	C22H30N2O6
chebi:51050				titanium dioxide nanoparticle		TiO2 nanoparticle	O2Ti		chebi:32234		formula	O2Ti
chebi:81158				Corotoxigenin-3-O-alpha-L-rhamnopyranoside		C29H42O9	C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C29H42O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,14-15,17-21,23-26,32-35H,3-10,12-13H2,1-2H3/t15-,17-,18-,19+,20-,21+,23-,24+,25+,26-,27+,28+,29-/m0/s1	534.63840	QITDIWRKOXBKAM-GXMITZSZSA-N		chebi:38092	chebi:131565		cas	58917-39-8;	;kegg	C17525;	;formula	C29H42O9
chebi:32242				Tolciclate		C20H21NOS	Tolciclate				cas	50838-36-3;	;kegg	D01384;	;formula	C20H21NOS
chebi:120133				N-[(2S,3R,6R)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide		CN(C)CCCNC(=O)C[C@@H]1C=C[C@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2F	C20H28FN3O4	InChI=1S/C20H28FN3O4/c1-24(2)11-5-10-22-19(26)12-14-8-9-17(18(13-25)28-14)23-20(27)15-6-3-4-7-16(15)21/h3-4,6-9,14,17-18,25H,5,10-13H2,1-2H3,(H,22,26)(H,23,27)/t14-,17+,18+/m0/s1	XEUNAZXFOLKMJY-BMGDILEWSA-N	393.453				lincs	LSM-31576;	;formula	C20H28FN3O4
chebi:95190				2-amino-3-(3-hydroxy-4-oxo-1-pyridinyl)propanoic acid		InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)	WZNJWVWKTVETCG-UHFFFAOYSA-N	C8H10N2O4	C1=CN(C=C(C1=O)O)CC(C(=O)O)N	198.176		chebi:33704		lincs	LSM-6473;	;formula	C8H10N2O4
chebi:90470				phosphatidylethanolamine (18:0/22:6)		PE 18:0/22:6	O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O	phosphatidylethanolamine 18:0/22:6	PE(18:0/22:6)	792.078	C45H78NO8P		chebi:16038		formula	C45H78NO8P
chebi:112221				1-[(1,2-dimethyl-5-indolyl)methyl]-3-(phenylmethyl)thiourea		InChI=1S/C19H21N3S/c1-14-10-17-11-16(8-9-18(17)22(14)2)13-21-19(23)20-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H2,20,21,23)	CC1=CC2=C(N1C)C=CC(=C2)CNC(=S)NCC3=CC=CC=C3	C19H21N3S	323.457	LEQLIZOPUUBOQK-UHFFFAOYSA-N				lincs	LSM-23633;	;formula	C19H21N3S
chebi:82045				Tiocarbazil		CCC(C)N(C(C)CC)C(=O)SCc1ccccc1	279.44100	PHSUVQBHRAWOQD-UHFFFAOYSA-N	C16H25NOS	InChI=1S/C16H25NOS/c1-5-13(3)17(14(4)6-2)16(18)19-12-15-10-8-7-9-11-15/h7-11,13-14H,5-6,12H2,1-4H3	Thiocarbazil				cas	36756-79-3;	;kegg	C18898;	;formula	C16H25NOS
chebi:48478				N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalanine		534.26100	CN(Cc1c(Cl)cccc1Cl)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)C(O)=O	InChI=1S/C26H20Cl4N2O2/c1-32(14-17-18(27)4-2-5-19(17)28)24(26(33)34)13-15-8-10-22-16(12-15)9-11-23(31-22)25-20(29)6-3-7-21(25)30/h2-12,24H,13-14H2,1H3,(H,33,34)	2-[(2,6-dichlorobenzyl)(methyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoic acid	C26H20Cl4N2O2	N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-N-methylalanine	IVEINQKPLREIIP-UHFFFAOYSA-N		chebi:83925	chebi:23697		patent	EP1870402;	;formula	C26H20Cl4N2O2
chebi:16861		chebi:2243	chebi:12241	chebi:20763		7''-O-phosphohygromycin B		7''-O-Phosphohygromycin	7''-O-phosphohygromycin B	607.50000	InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1	C20H38N3O16P	(1S,2S,3R,4S,6R)-6-amino-2-[6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranosyloxy]-3-hydroxy-4-(methylamino)cyclohexyl dihydrogen phosphate	DDJWTKQJOKVHBW-NZSRVPFOSA-N	CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O		chebi:71989		kegg	C03368;	;formula	C20H38N3O16P
chebi:53343				poly[2-(diethylamino)ethyl methacrylate] macromolecule		poly[2-(diethylamino)ethyl methacrylate]	2-Propenoic acid, 2-methyl-, 2-(diethylamino)ethyl ester, homopolymer	(C10H19NO2)n	poly(2-(diethylamino)ethyl methacrylate)	PDEAEMA	poly(1-{[2-(diethylamino)ethoxy]carbonyl}-1-methylethylene)				cas	25119-82-8;	;formula	(C10H19NO2)n
chebi:110115				1-[[(4R,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		C24H37N3O5S	CCCNC(=O)N(C)C[C@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CCCC3)[C@@H](C)CO)C	479.635	InChI=1S/C24H37N3O5S/c1-5-12-25-24(29)26(4)15-22-17(2)14-27(18(3)16-28)33(30,31)23-11-10-20(13-21(23)32-22)19-8-6-7-9-19/h8,10-11,13,17-18,22,28H,5-7,9,12,14-16H2,1-4H3,(H,25,29)/t17-,18+,22+/m1/s1	UDSHYHUEGCAODY-FGSXEWAUSA-N		chebi:35618		lincs	LSM-21542;	;formula	C24H37N3O5S
chebi:113869				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	NEXLFLQFCDOFIH-ZOCZFRKYSA-N	460.567	InChI=1S/C24H36N4O5/c1-14(2)25-24(32)27(5)12-21-15(3)11-28(16(4)13-29)23(31)19-10-18(8-9-20(19)33-21)26-22(30)17-6-7-17/h8-10,14-17,21,29H,6-7,11-13H2,1-5H3,(H,25,32)(H,26,30)/t15-,16-,21+/m1/s1	C24H36N4O5				lincs	LSM-25301;	;formula	C24H36N4O5
chebi:114961				4-(diethylsulfamoyl)benzoic acid 1,3-benzodioxol-5-yl ester		BTMWJCGDBMWKQP-UHFFFAOYSA-N	CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)OCO3	377.413	InChI=1S/C18H19NO6S/c1-3-19(4-2)26(21,22)15-8-5-13(6-9-15)18(20)25-14-7-10-16-17(11-14)24-12-23-16/h5-11H,3-4,12H2,1-2H3	C18H19NO6S		chebi:36054		lincs	LSM-26423;	;formula	C18H19NO6S
chebi:86775				lignin cw compound-212		XUBJAHMITNLUON-UHFFFAOYSA-N	380.147117728	COC=1C=C(C=CC1OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O)CO	InChI=1S/C19H24O8/c1-24-14-6-11(9-20)4-5-13(14)27-17(10-21)18(22)12-7-15(25-2)19(23)16(8-12)26-3/h4-8,17-18,20-23H,9-10H2,1-3H3	C19H24O8				formula	C19H24O8
chebi:69335		chebi:2839		aromaticin		InChI=1S/C15H18O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h4-5,8,10-12H,2,6-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1	(3aR-(3aalpha,4abeta,7aalpha,8alpha,9abeta))-4a,8-dimethyl-3-methylene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno(6,5-b)furan-2,5-dione	C15H18O3	(3aR,4aS,7aR,8R,9aS)-4a,8-dimethyl-3-methylidene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione	OSSDUQKWVVZIGP-SCGWIAOYSA-N	C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1C=CC2=O	246.30160		chebi:3992	chebi:37581	chebi:37667		kegg	C09300;	;formula	C15H18O3;	;cas	5945-42-6;	;pmid	21894898;	;knapsack	C00003218;	;reaxys	1348543
chebi:130786				[(8S,9S,10R)-6-(cyclopropylmethyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C24H35N3O/c1-25(2)13-5-6-19-9-11-21(12-10-19)24-22-17-26(16-20-7-8-20)14-3-4-15-27(22)23(24)18-28/h9-12,20,22-24,28H,3-4,7-8,13-18H2,1-2H3/t22-,23+,24+/m1/s1	CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CC4	381.555	C24H35N3O	UFBMXAGIJLNIBJ-SGNDLWITSA-N				lincs	LSM-42335;	;formula	C24H35N3O
chebi:117429				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		InChI=1S/C22H24N2O6/c1-28-21(27)11-15-10-17-16-9-14(24-20(26)8-13-4-6-23-7-5-13)2-3-18(16)30-22(17)19(12-25)29-15/h2-7,9,15,17,19,22,25H,8,10-12H2,1H3,(H,24,26)/t15-,17+,19-,22-/m0/s1	COC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4=CC=NC=C4	412.437	WSHDHBDWIVSZGZ-VYXPOXFGSA-N	C22H24N2O6				lincs	LSM-28878;	;formula	C22H24N2O6
chebi:65382				alisiaquinone A		HKHLFNJYCWZXPO-NCYKPQTJSA-N	InChI=1S/C21H20O5/c1-19-6-3-7-20(2)14-9-12-11(15(22)4-5-16(12)23)8-13(14)17(24)21(25,18(19)20)26-10-19/h4-5,8-9,18,25H,3,6-7,10H2,1-2H3/t18-,19-,20-,21+/m1/s1	(3aS,5aR,12bS,12cS)-5a-hydroxy-3a,12b-dimethyl-2,3,3a,4,12b,12c-hexahydro-1H-tetrapheno[5,4-bc]furan-6,8,11(5aH)-trione	C21H20O5	352.38050	[H][C@@]12[C@]3(C)CCC[C@]1(C)c1cc4C(=O)C=CC(=O)c4cc1C(=O)[C@]2(O)OC3		chebi:59780	chebi:25830		reaxys	19205149;	;formula	C21H20O5;	;pmid	18512987
chebi:57364				2-succinylbenzoyl-CoA(5-)		2-succinylbenzoyl-CoA	966.67300	InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-10-9-21(41)34-11-12-63-31(47)18-6-4-3-5-17(18)19(40)7-8-22(42)43)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(44)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,44-45H,7-14H2,1-2H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t20-,24-,25-,26+,30-/m1/s1	C32H39N7O20P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[2-(3-carboxylatopropanoyl)benzoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1C(=O)CCC([O-])=O	2-succinylbenzoyl-CoA pentaanion	2-succinylbenzoyl-coenzyme A(5-)	AVOVYFCDODUXLY-HSJNEKGZSA-I				formula	C32H39N7O20P3S
chebi:70499		chebi:2530		akuammicine		322.40090	Akuammicine	C20H22N2O2	InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/b12-3-/t13-,16-,20+/m0/s1	AGZMFTKKLPHOMT-DUJTVWLASA-N	[H][C@@]12C[C@]3([H])N(CC[C@]33C(Nc4ccccc34)=C1C(=O)OC)C\\C2=C\\C	Methyl (19E)-2,16,19,20-tetradehydrocuran-17-oate				cas	639-43-0;	;kegg	C09025;	;knapsack	C00001680;	;formula	C20H22N2O2;	;pmid	21043460
chebi:89401				PG(18:1(9Z)/18:3(6Z,9Z,12Z))		771.014	PG(18:1n9/18:3n6)	Phosphatidylglycerol(18:1w9/18:3w6)	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	GPG(18:1/18:3)	Phosphatidylglycerol(18:1n9/18:3n6)	C42H75O10P	GPG(36:4)	PG(18:1w9/18:3w6)	[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid	GPG(18:1n9/18:3n6)	InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,24,26,39-40,43-44H,3-11,13,15-16,21-23,25,27-38H2,1-2H3,(H,47,48)/b14-12-,19-17-,20-18-,26-24-/t39-,40+/m0/s1	GPG(18:1w9/18:3w6)	Phosphatidylglycerol(36:4)	PG(36:4)	1-Oleoyl-2-gamma-linolenoyl-sn-glycero-3-phosphoglycerol	1-(9Z-Octadecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-glycerol)	Phosphatidylglycerol(18:1/18:3)	1-Oleoyl-2-g-linolenoyl-sn-glycero-3-phosphoglycerol	DZFSSBHYSJDYFN-MNHFJEBCSA-N	PG(18:1/18:3)		chebi:17517		hmdb	HMDB10636;	;pmid	20671299;	;formula	C42H75O10P
chebi:127885				[(1S,2aR,8bR)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-pyridinyl)methanone		COC1=CC=CC=C1CN2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@H]2CO)C(=O)C5=CN=CC=C5	InChI=1S/C25H25N3O3/c1-31-23-11-5-2-7-18(23)14-27-21-15-28(25(30)17-8-6-12-26-13-17)20-10-4-3-9-19(20)24(21)22(27)16-29/h2-13,21-22,24,29H,14-16H2,1H3/t21-,22+,24+/m0/s1	415.485	C25H25N3O3	AVFJRCXGABTTSO-WMTXJRDZSA-N				lincs	LSM-39441;	;formula	C25H25N3O3
chebi:111148				4,4,4-trifluoro-N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	609.701	C27H42F3N3O7S	LBVOXJOHMPITGR-VKDGWMQASA-N	InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-41(5,37)38)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)25(35)11-12-27(28,29)30/h9-10,14,18-20,24,31,34H,6-8,11-13,15-17H2,1-5H3/t18-,19+,20-,24-/m0/s1		chebi:24995		lincs	LSM-22591;	;formula	C27H42F3N3O7S
chebi:93608				N-(4-methoxyphenyl)-2-(phenylmethylthio)benzamide		QPVBICTXOSNCNX-UHFFFAOYSA-N	COC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SCC3=CC=CC=C3	InChI=1S/C21H19NO2S/c1-24-18-13-11-17(12-14-18)22-21(23)19-9-5-6-10-20(19)25-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,22,23)	349.448	C21H19NO2S		chebi:22702		lincs	LSM-4067;	;formula	C21H19NO2S
chebi:88582				(3-Methyl-2-butenyl)-benzene		XGADZHWYGCKKJF-UHFFFAOYSA-N	(3-methylbut-2-en-1-yl)benzene	C11H14	146.229	CC(C)=CCC1=CC=CC=C1	InChI=1S/C11H14/c1-10(2)8-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3				hmdb	HMDB61808;	;pmid	7636849	24421258	15551314	15921710	21667972	10022208	10861975	21577947	17538871;	;formula	C11H14
chebi:15547		chebi:18588	chebi:247	chebi:243	chebi:10908	chebi:10917		15-dehydro-prostaglandin E2		15-Oxo-PGE2	15-Keto-PGE2	350.44920	CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC(O)=O	(5Z,13E)-11alpha-hydroxy-9,15-dioxoprosta-5,13-dienoic acid	(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprosta-13-enoate	InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1	C20H30O5	YRTJDWROBKPZNV-KMXMBPPJSA-N	15-deoxy-15-oxo-prostaglandin E2	15-Ketoprostaglandin E2	(5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate	15-Keto-prostaglandin E2		chebi:26338		cas	26441-05-4;	;kegg	C04707	C04743;	;formula	C20H30O5;	;lipid_maps_instance	LMFA03010030
chebi:24911				isopiperitenol		152.23344	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9-11H,1,4-5H2,2-3H3	p-mentha-1,8-dien-3-ol	3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-ol	C10H16O	OLAKPNFIICOONC-UHFFFAOYSA-N	CC(=C)C1CCC(C)=CC1O				beilstein	2207765;	;formula	C10H16O
chebi:124866				N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		DAPIBIRMBOQELH-TYPXCFOJSA-N	C29H41N3O5S	543.720	InChI=1S/C29H41N3O5S/c1-21-17-32(22(2)20-33)29(34)26-16-24(30-38(35,36)25-12-8-5-9-13-25)14-15-27(26)37-28(21)19-31(3)18-23-10-6-4-7-11-23/h5,8-9,12-16,21-23,28,30,33H,4,6-7,10-11,17-20H2,1-3H3/t21-,22+,28-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO		chebi:35358		lincs	LSM-36308;	;formula	C29H41N3O5S
chebi:128108				[(8S,9R,10R)-6-(benzenesulfonyl)-9-[4-(2-cyclopentylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C28H34N2O3S	InChI=1S/C28H34N2O3S/c31-21-27-28(24-16-14-23(15-17-24)13-12-22-8-4-5-9-22)26-20-29(18-6-7-19-30(26)27)34(32,33)25-10-2-1-3-11-25/h1-3,10-11,14-17,22,26-28,31H,4-9,18-21H2/t26-,27+,28-/m1/s1	478.648	C1CCC(C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@H]3CO)S(=O)(=O)C5=CC=CC=C5	OYGJGQMEHJXORO-OZNIXHKMSA-N				lincs	LSM-39664;	;formula	C28H34N2O3S
chebi:73657				Thr-Ala-Ser		C[C@@H](O)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(O)=O	T-A-S	C10H19N3O6	DWYAUVCQDTZIJI-VZFHVOOUSA-N	L-threonyl-L-alanyl-L-serine	InChI=1S/C10H19N3O6/c1-4(12-9(17)7(11)5(2)15)8(16)13-6(3-14)10(18)19/h4-7,14-15H,3,11H2,1-2H3,(H,12,17)(H,13,16)(H,18,19)/t4-,5+,6-,7-/m0/s1	TAS	L-Thr-L-Ala-L-Ser	277.27440		chebi:47923		formula	C10H19N3O6
chebi:95634				1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		InChI=1S/C27H36N6O4/c1-19-14-33(20(2)17-34)26(35)12-7-13-32-15-22(29-30-32)18-37-25(19)16-31(3)27(36)28-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,15,19-20,25,34H,7,12-14,16-18H2,1-3H3,(H,28,36)/t19-,20+,25+/m0/s1	508.614	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)N=N2)[C@H](C)CO	C27H36N6O4	XVJRXGRWNAMAGP-WZOHSFFVSA-N		chebi:24995		lincs	LSM-7013;	;formula	C27H36N6O4
chebi:38021				cyanin chloride		2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-5-yl beta-D-glucopyranoside chloride	[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	QDVZZZBBPRFPDG-DHJOXOLYSA-N	646.97814	3,5-bis(beta-D-glucopyranosyloxy)-3',4',7-trihydroxyflavylium chloride	InChI=1S/C27H30O16.ClH/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27;/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1	2-(3,4-dihydroxyphenyl)-3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxy-1-benzopyrylium chloride	C27H31ClO16				cas	2611-67-8;	;beilstein	3893276;	;reaxys	3893276;	;formula	C27H31ClO16
chebi:28457		chebi:946	chebi:19395		2,6-dichlorophenol		C6H4Cl2O	2,6-Dichlorophenol	2,6-dichlorophenol	Oc1c(Cl)cccc1Cl	2,6-DCP	HOLHYSJJBXSLMV-UHFFFAOYSA-N	InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H	163.00076		chebi:23702		wikipedia	2\,6-Dichlorophenol;	;um-bbd_compid	c0329;	;kegg	C07096;	;formula	C6H4Cl2O;	;cas	87-65-0;	;reaxys	1447806;	;pmid	11108396;	;metacyc	CPD-10865
chebi:105560				N-[3-[4-(2,3-dimethylphenyl)-1-piperazinyl]-3-oxopropyl]-2-(1-oxo-2-isoquinolinyl)acetamide		C26H30N4O3	446.542	CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)CCNC(=O)CN3C=CC4=CC=CC=C4C3=O)C	ZWOLUVDFGHDXLY-UHFFFAOYSA-N	InChI=1S/C26H30N4O3/c1-19-6-5-9-23(20(19)2)28-14-16-29(17-15-28)25(32)10-12-27-24(31)18-30-13-11-21-7-3-4-8-22(21)26(30)33/h3-9,11,13H,10,12,14-18H2,1-2H3,(H,27,31)				lincs	LSM-16923;	;formula	C26H30N4O3
chebi:78105				dihexadecanoyl phosphatidic acid		CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCC	1,2-dihexadecanoyl-rac-glycerol	C35H69O8P	dipalmitoyl phosphatidic acid	DG(16:0/16:0/0:0)[rac]	InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)	3-(phosphonooxy)propane-1,2-diyl dihexadecanoate	1,2-dipalmitoylglycero-3-phosphate	648.89130	1,2-dihexadecanoylglycero-3-phosphate	PORPENFLTBBHSG-UHFFFAOYSA-N		chebi:16337		cas	19698-29-4;	;reaxys	1730520;	;formula	C35H69O8P;	;lipid_maps_instance	LMGL02010001
chebi:103595				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		596.759	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24-,25-,30-/m1/s1	C33H48N4O6	JZEVKSWSVNZKOH-SFOWLQBLSA-N		chebi:24995		lincs	LSM-14939;	;formula	C33H48N4O6
chebi:16371		chebi:20866	chebi:3267	chebi:13267		CDP-acylglycerol		Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H](O)COC([*])=O)[C@@H](O)[C@H]2O)c(=O)n1	C13H20N3O14P2R	1-Acyl-sn-glycero-3-cytidine-5'-diphosphate	5'-O-[{[{[(2R)-3-acyloxy-2-hydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine	504.25710	CDPacylglycerol		chebi:35774		kegg	C02255;	;formula	C13H20N3O14P2R;	;lipid_maps_instance	LMGP13050000
chebi:111626				1-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		InChI=1S/C30H37N5O7/c1-17-12-35(18(2)15-36)29(37)22-7-6-8-23(31-30(38)32-27-19(3)33-42-20(27)4)28(22)41-26(17)14-34(5)13-21-9-10-24-25(11-21)40-16-39-24/h6-11,17-18,26,36H,12-16H2,1-5H3,(H2,31,32,38)/t17-,18+,26-/m1/s1	ROWKUSIEMFYXMA-FIAZIHOUSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	C30H37N5O7	579.645				lincs	LSM-23040;	;formula	C30H37N5O7
chebi:17249		chebi:7365	chebi:12630	chebi:4216	chebi:21809	chebi:7620		D-nopaline		D-Nopaline	Nopaline	(S)-N-(4-((Aminoiminomethyl)amino)-1-carboxybutyl)-D-glutamic acid	(2R)-2-{[(1S)-4-carbamimidamido-1-carboxybutyl]amino}pentanedioic acid	N2-(D-1,3-Dicarboxypropyl)-L-arginine	N(2)-(D-1,3-dicarboxypropyl)-L-arginine	N-[4-[(Aminoiminomethyl)amino]-1-carboxybutyl]-D-glutamic acid(ECL)	LMKYZBGVKHTLTN-NKWVEPMBSA-N	InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/t6-,7+/m0/s1	N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamic acid	304.29970	C11H20N4O6	NC(=N)NCCC[C@H](N[C@H](CCC(O)=O)C(O)=O)C(O)=O		chebi:27093		cas	22350-70-5;	;kegg	C01682	C08508;	;knapsack	C00001548;	;formula	C11H20N4O6
chebi:61010				alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal		alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp	alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactose	Galalpha1,3(Fucalpha1,2)Galbeta	Galalpha1-3(Fucalpha1-2)Galbeta	blood group B epitope	blood group B antigen epitope	C18H32O15	alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal	XNBZPOHDTUWNMW-VAVSLJLZSA-N	alphaGal1->3(alphaFuc1->2)betaGal	InChI=1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10+,11-,12-,13+,14-,15+,16+,17-,18+/m0/s1	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	488.43770	blood group B trisaccharide	Gala1-3(Fuca1-2)Galb	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactose	alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranose	B antigen trisaccharide	alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp	6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranose		chebi:60243		pmid	10442639	12815228	8529660	16442559	10724530	7510273	16133831	24749871	19582848	27514820	25568069	1429589	19443021	1473113;	;formula	C18H32O15;	;reaxys	5858016
chebi:90910				deoxyviolaceinate		C21H14N3O3	InChI=1S/C21H15N3O3/c25-20-18(12-6-2-4-8-16(12)24-20)13-9-17(23-19(13)21(26)27)14-10-22-15-7-3-1-5-11(14)15/h1-10,22-25H,(H,26,27)/p-1	deoxyviolaceinate	YNGCGCMGWQFYIK-UHFFFAOYSA-M	3-(2-hydroxy-1H-indol-3-yl)-5-(1H-indol-3-yl)-1H-pyrrole-2-carboxylate	OC=1NC=2C(C1C=3C=C(NC3C(=O)[O-])C=4C=5C(NC4)=CC=CC5)=CC=CC2	356.355		chebi:35757		pmid	21779844;	;formula	C21H14N3O3;	;metacyc	CPD-14323
chebi:125954				cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-methylsulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		InChI=1S/C21H27N3O5S/c1-29-14-6-7-15-16(8-14)22-19-17(9-25)24(20(26)13-4-3-5-13)12-21(18(15)19)10-23(11-21)30(2,27)28/h6-8,13,17,22,25H,3-5,9-12H2,1-2H3/t17-/m1/s1	C21H27N3O5S	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)S(=O)(=O)C)C(=O)C5CCC5)CO	GSHVRPGKGLBQJS-QGZVFWFLSA-N	433.523				lincs	LSM-37521;	;formula	C21H27N3O5S
chebi:46099				(S,S)-trans-1-isopropyl-2,3,3,5-tetramethyl-6-succinylindane		YUTXECPABXNXPU-DJJJIMSYSA-N	4-oxo-4-[(2S,3S)-1,1,2,6-tetramethyl-3-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]butanoic acid	5-(3-carboxy-1-oxo-1-propyl)-1,1,2,6-tetramethyl-3-isopropylindane	C20H28O3	CC(C)[C@H]1[C@H](C)C(C)(C)c2cc(C)c(cc12)C(=O)CCC(O)=O	InChI=1S/C20H28O3/c1-11(2)19-13(4)20(5,6)16-9-12(3)14(10-15(16)19)17(21)7-8-18(22)23/h9-11,13,19H,7-8H2,1-6H3,(H,22,23)/t13-,19-/m0/s1	4-oxo-4-[(2S,3S)-1,1,2,6-tetramethyl-3-propan-2-yl-2,3-dihydroinden-5-yl]butanoic acid	TRAZEOLIDE	316.43450		chebi:35950		drugbank	DB08647;	;pmid	10525411;	;formula	C20H28O3;	;pdb	1C12
chebi:110176				N-[2-[2-[(dipropylamino)methyl]-1-piperidinyl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide		478.631	CCCN(CCC)CC1CCCCN1CCNC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4	MZDYABXXPZNUCT-UHFFFAOYSA-N	C27H38N6O2	InChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)				lincs	LSM-21615;	;formula	C27H38N6O2
chebi:88193				Sirius red 4B(2-)		629.623	C29H19N5O8S2	InChI=1S/C29H21N5O8S2/c35-28-25-15-12-23(30-29(36)18-4-2-1-3-5-18)16-19(25)17-26(44(40,41)42)27(28)34-33-21-8-6-20(7-9-21)31-32-22-10-13-24(14-11-22)43(37,38)39/h1-17,35H,(H,30,36)(H,37,38,39)(H,40,41,42)/p-2/b32-31+,34-33+	IGXZMQCLUNTWCC-HSBKYFPUSA-L	C12=CC=C(C=C1C=C(C(=C2O)/N=N/C=3C=CC(=CC3)/N=N/C=4C=CC(=CC4)S([O-])(=O)=O)S([O-])(=O)=O)NC(C=5C=CC=CC5)=O	Sirius red 4B dianion	7-benzamido-4-hydroxy-3-({4-[(4-sulfonatophenyl)diazenyl]phenyl}diazenyl)naphthalene-2-sulfonate		chebi:33554		formula	C29H19N5O8S2
chebi:93590				2-[[4-(5-chloro-2-propoxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol		392.884	InChI=1S/C18H25ClN6O2/c1-2-11-27-15-6-5-13(19)12-14(15)21-17-22-16(20-7-10-26)23-18(24-17)25-8-3-4-9-25/h5-6,12,26H,2-4,7-11H2,1H3,(H2,20,21,22,23,24)	C18H25ClN6O2	NXEKZBMPMPBIGJ-UHFFFAOYSA-N	CCCOC1=C(C=C(C=C1)Cl)NC2=NC(=NC(=N2)N3CCCC3)NCCO		chebi:35618		lincs	LSM-4040;	;formula	C18H25ClN6O2
chebi:65067				trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose(1-)		C55H88O8P	1-O-({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}phosphinato)-beta-D-erythro-pentofuranos-2-ulose	908.25620	trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose	trans,octacis-decaprenylphosphoryl-D-2'-keto-erythro-pentofuranose	InChI=1S/C55H89O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-53,55-57H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,55+/m1/s1	UXICLCQXEMXOGQ-JOAXIEPRSA-M	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)C1=O				formula	C55H88O8P
chebi:125513				3-(4,5-dihydro-1H-imidazol-2-ylmethoxy)aniline		C10H13N3O	191.230	C1CN=C(N1)COC2=CC=CC(=C2)N	HNQSOLHAYGIJGT-UHFFFAOYSA-N	InChI=1S/C10H13N3O/c11-8-2-1-3-9(6-8)14-7-10-12-4-5-13-10/h1-3,6H,4-5,7,11H2,(H,12,13)		chebi:35618		lincs	LSM-37022;	;formula	C10H13N3O
chebi:45046				1-\{[1-(2-amino-3-phenylpropionyl)pyrrolidine-2-carbonyl]amino\}-2-(3-cyanophenyl)ethaneboronic acid		1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBONYL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID	[H]OB(O[H])[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(N([H])[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c(C#N)c1[H]	C23H27BN4O4	InChI=1S/C23H27BN4O4/c25-15-18-9-4-8-17(12-18)14-21(24(31)32)27-22(29)20-10-5-11-28(20)23(30)19(26)13-16-6-2-1-3-7-16/h1-4,6-9,12,19-21,31-32H,5,10-11,13-14,26H2,(H,27,29)/t19-,20+,21+/m1/s1	D-phenylalanyl-N-[(1R)-2-(3-cyanophenyl)-1-(dihydroxyboranyl)ethyl]-L-prolinamide	434.29604	UFOIPTZMXQILSG-HKBOAZHASA-N		chebi:18379	chebi:38269	chebi:46770		pdbechem	PPB;	;formula	C23H27BN4O4
chebi:109430				N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]carbamic acid tert-butyl ester		CC(C)(C)OC(=O)NN=CC=CC1=CC2=C(C=C1)OCO2	NPWNJBYIYDACEO-UHFFFAOYSA-N	InChI=1S/C15H18N2O4/c1-15(2,3)21-14(18)17-16-8-4-5-11-6-7-12-13(9-11)20-10-19-12/h4-9H,10H2,1-3H3,(H,17,18)	290.315	C15H18N2O4				lincs	LSM-20828;	;formula	C15H18N2O4
chebi:132312				S-octanoyl-4'-phosphopantetheine		C19H37N2O8PS	InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m0/s1	octanoyl-4'-phosphopantetheine	S-octanoyl-D-pantetheine 4'-phosphate	S-capryloyl-D-pantetheine 4'-phosphate	S-capryloyl-4'-phosphopantetheine	S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate	C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCC	JIQRMRIKUIPMRV-KRWDZBQOSA-N	capryloyl-4'-phosphopantetheine	484.546		chebi:132310		pmid	18799520;	;formula	C19H37N2O8PS
chebi:74991				Tyr-Gly-Gly		L-tyrosylglycylglycine	InChI=1S/C13H17N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,17H,5-7,14H2,(H,15,18)(H,16,21)(H,19,20)/t10-/m0/s1	N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(O)=O	tyrosylglycylglycine	YGG	HIINQLBHPIQYHN-JTQLQIEISA-N	295.29120	C13H17N3O5	L-Tyr-Gly-Gly		chebi:47923		reaxys	3222438;	;formula	C13H17N3O5
chebi:125229				LSM-36697		C20H28O8	396.432	CC=CC#CC#C[C@H]([C@@H](C=CCCCO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	InChI=1S/C20H28O8/c1-2-3-4-5-8-11-15(14(23)10-7-6-9-12-21)27-20-19(26)18(25)17(24)16(13-22)28-20/h2-3,7,10,14-26H,6,9,12-13H2,1H3/t14-,15-,16-,17-,18+,19-,20-/m1/s1	JFVQQQJGXXROPE-BYXVQRNISA-N				lincs	LSM-36697;	;formula	C20H28O8
chebi:66304				rhinacanthin D		QWHPVCGUVBLEQF-UHFFFAOYSA-N	InChI=1S/C23H20O7/c1-23(2,11-28-22(27)13-7-8-17-18(9-13)30-12-29-17)10-16-19(24)14-5-3-4-6-15(14)20(25)21(16)26/h3-9,26H,10-12H2,1-2H3	C23H20O7	3-(3-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-2,2-dimethylpropyl 1,3-benzodioxole-5-carboxylate	CC(C)(COC(=O)c1ccc2OCOc2c1)CC1=C(O)C(=O)c2ccccc2C1=O	408.40070		chebi:33308	chebi:33823	chebi:132157		cas	179461-46-2;	;reaxys	7726066;	;formula	C23H20O7;	;pmid	19303271	19772749	8792629	19403288
chebi:125634				LSM-37192		InChI=1S/C102H172N32O23S/c1-14-58(8)79(130-84(145)66(30-24-46-117-100(111)112)121-81(142)64(28-22-44-115-98(107)108)120-82(143)65(29-23-45-116-99(109)110)123-91(152)78(57(6)7)129-76(138)39-47-113-60(10)135)92(153)132-102(12)42-20-18-16-15-17-19-41-101(11,131-88(149)70(52-56(4)5)126-90(151)74-32-26-49-134(74)94(155)68(40-50-158-13)128-96(102)157)95(156)118-59(9)93(154)133-48-25-31-73(133)89(150)127-72(54-75(103)137)87(148)125-71(53-61-33-35-62(136)36-34-61)86(147)124-69(51-55(2)3)85(146)122-67(37-38-77(139)140)83(144)119-63(80(104)141)27-21-43-114-97(105)106/h15-16,33-36,55-59,63-74,78-79,136H,14,17-32,37-54H2,1-13H3,(H2,103,137)(H2,104,141)(H,113,135)(H,118,156)(H,119,144)(H,120,143)(H,121,142)(H,122,146)(H,123,152)(H,124,147)(H,125,148)(H,126,151)(H,127,150)(H,128,157)(H,129,138)(H,130,145)(H,131,149)(H,132,153)(H,139,140)(H4,105,106,114)(H4,107,108,115)(H4,109,110,116)(H4,111,112,117)/t58-,59-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,78-,79-,101+,102+/m0/s1	PDGWCICOBAAHML-SBRCEDNMSA-N	2246.728	C102H172N32O23S	CC[C@H](C)[C@@H](C(=O)N[C@@]1(CCCC=CCCC[C@](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC1=O)CCSC)CC(C)C)(C)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)CCNC(=O)C		chebi:15841		lincs	LSM-37192;	;formula	C102H172N32O23S
chebi:86622				G-8-O-4 -S		JVQPMSYMHZSFNV-SNAWJCMRSA-N	COC=1C=C(C=CC1O)C(C(CO)OC2=C(C=C(\\C=C\\CO)C=C2OC)OC)O	406.16276779199995	C21H26O8	InChI=1S/C21H26O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h4-7,9-11,19-20,22-25H,8,12H2,1-3H3/b5-4+				formula	C21H26O8
chebi:95038				(5S)-5-amino-6-hydroxy-2,6-dioxohexane-1-diazonium		C6H10N3O3	C(CC(=O)C[N+]#N)[C@@H](C(=O)O)N	UUTYCZUIECRVAL-YFKPBYRVSA-O	172.162	InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h5H,1-3,7H2/p+1/t5-/m0/s1		chebi:15705		lincs	LSM-6278;	;formula	C6H10N3O3
chebi:95907				N-[[(4R,5R)-8-(2-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		C24H31FN2O6S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO	InChI=1S/C24H31FN2O6S/c1-16-12-27(17(2)14-28)34(30,31)23-10-9-18(19-7-5-6-8-20(19)25)11-21(23)33-22(16)13-26(3)24(29)15-32-4/h5-11,16-17,22,28H,12-15H2,1-4H3/t16-,17+,22+/m1/s1	494.578	YKCDBQLHOOFCLT-JLHGSKIFSA-N				lincs	LSM-7286;	;formula	C24H31FN2O6S
chebi:52843				ethidium homodimer tetracation		652.87340	InChI=1S/C41H44N8/c1-27-37-23-29(42)9-13-33(37)35-15-11-31(44)25-39(35)48(27)21-5-17-46-19-20-47-18-6-22-49-40-26-32(45)12-16-36(40)34-14-10-30(43)24-38(34)41(49)28-7-3-2-4-8-28/h2-4,7-16,23-26,44-47H,5-6,17-22,42-43H2,1H3/p+4	[H+].[H+].Cc1[n+](CCCNCCNCCC[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc23)c2cc(N)ccc2c2ccc(N)cc12	3,8-diamino-5-{3-[(2-{[3-(3,8-diamino-6-methylphenanthridinium-5-yl)propyl]amino}ethyl)amino]propyl}-6-phenylphenanthridinium	C41H48N8	GATXRFOTZQOPDG-UHFFFAOYSA-R				formula	C41H48N8
chebi:118440				N-[(2-fluorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]-2-oxanyl]acetamide		InChI=1S/C22H27FN2O6S/c1-30-16-6-9-18(10-7-16)32(28,29)25-20-11-8-17(31-21(20)14-26)12-22(27)24-13-15-4-2-3-5-19(15)23/h2-7,9-10,17,20-21,25-26H,8,11-14H2,1H3,(H,24,27)/t17-,20-,21+/m0/s1	466.525	BEKOLHWPUBERJD-DZFGPLHGSA-N	C22H27FN2O6S	COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCC3=CC=CC=C3F				lincs	LSM-29889;	;formula	C22H27FN2O6S
chebi:71009				hexadecasphinganine(1+)		(2S,3R)-1,3-dihydroxyhexadecan-2-aminium	C16 sphinganine	hexadecasphinganine	C16 sphinganine(1+)	274.46250	InChI=1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h15-16,18-19H,2-14,17H2,1H3/p+1/t15-,16+/m0/s1	hexadecadihydrosphingosine(1+)	ZKLREJQHRKUJHD-JKSUJKDBSA-O	CCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO	C16H36NO2	C16 dihydrosphingosine(1+)	C16-SA		chebi:84410		pmid	19648650;	;formula	C16H36NO2
chebi:120242				2-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[[1-oxo-2-(2-pyridinyl)ethyl]amino]ethyl]-3-oxanyl]benzamide		CUFNDCCMTGJSBI-UXPWSPDFSA-N	415.459	InChI=1S/C22H26FN3O4/c23-18-7-2-1-6-17(18)22(29)26-19-9-8-16(30-20(19)14-27)10-12-25-21(28)13-15-5-3-4-11-24-15/h1-7,11,16,19-20,27H,8-10,12-14H2,(H,25,28)(H,26,29)/t16-,19+,20+/m1/s1	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)CC2=CC=CC=N2)CO)NC(=O)C3=CC=CC=C3F	C22H26FN3O4				lincs	LSM-31685;	;formula	C22H26FN3O4
chebi:29689				Telomestatin		YVSQVYZBDXIXCC-UHFFFAOYSA-N	C26H14N8O7S	Cc1oc2nc1-c1nc(c(C)o1)-c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)C1=NC2CS1	Telomestatin	InChI=1S/C26H14N8O7S/c1-9-17-24-30-14(6-39-24)21-28-12(4-37-21)19-27-11(3-35-19)20-29-13(5-36-20)22-31-15(7-38-22)26-32-16(8-42-26)23-33-18(10(2)40-23)25(34-17)41-9/h3-7,16H,8H2,1-2H3	582.506				kegg	C12040;	;formula	C26H14N8O7S
chebi:11302				10-desacetyltaxuyunnanin C		RAKDXBHPGCOTQG-SFPMZPPXSA-N	C26H38O7	10beta-hydroxytaxa-4(20),11-diene-2alpha,5alpha,14beta-triyl triacetate	InChI=1S/C26H38O7/c1-13-11-20(32-16(4)28)23-24(33-17(5)29)22-14(2)19(31-15(3)27)9-10-26(22,8)12-18(30)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1	462.57572	[H][C@]12[C@H](CC(C)=C([C@@H](O)C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])[C@@H]1OC(C)=O)C2(C)C)OC(C)=O	10-deacetyltaxuyunnanin C				kegg	C15538;	;formula	C26H38O7
chebi:99237				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C24H23F3N2O7/c25-24(26,27)10-28-21(31)8-14-7-16-15-6-13(2-4-17(15)36-22(16)20(9-30)35-14)29-23(32)12-1-3-18-19(5-12)34-11-33-18/h1-6,14,16,20,22,30H,7-11H2,(H,28,31)(H,29,32)/t14-,16+,20-,22-/m0/s1	508.445	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC(F)(F)F	IXBLMXNUAYKSQM-NEDPJEHSSA-N	C24H23F3N2O7				lincs	LSM-10616;	;formula	C24H23F3N2O7
chebi:128515				1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		SIHGKWCNYKQFFR-YJYIJQSESA-N	InChI=1S/C37H40N4O7/c1-24-19-41(25(2)22-42)36(43)31-17-27(38-37(44)39-28-12-16-33-34(18-28)46-23-45-33)11-15-32(31)48-35(24)21-40(3)20-26-9-13-30(14-10-26)47-29-7-5-4-6-8-29/h4-18,24-25,35,42H,19-23H2,1-3H3,(H2,38,39,44)/t24-,25-,35-/m1/s1	C37H40N4O7	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CN(C)CC5=CC=C(C=C5)OC6=CC=CC=C6)[C@H](C)CO	652.738		chebi:35618		lincs	LSM-40069;	;formula	C37H40N4O7
chebi:15420		chebi:18496	chebi:8022	chebi:14772		perillyl alcohol		InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3	4-(1-Methylethenyl)-1-cyclohexene-1-methanol	CC(=C)C1CCC(CO)=CC1	152.23344	Isocarveol	4-Isopropenyl-1-cyclohexene carbinol	p-Mentha-1,8-dien-7-ol	[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol	Perilla alcohol	1-Hydroxymethyl-4-isopropenyl-1-cyclohexene	4-Isopropenylcyclohex-1-en-1-ylmethanol	1-perillalcohol	C10H16O	NDTYTMIUWGWIMO-UHFFFAOYSA-N	perillyl alcohol	dihydrocuminyl alcoholn	Perillol				pmid	10379660	15210838	11840288	23727191;	;hmdb	HMDB03634;	;formula	C10H16O;	;cas	536-59-4;	;reaxys	2044612;	;metacyc	Perillyl-Alcohols
chebi:125105				(1S,5R)-7-[4-(2-methoxyphenyl)phenyl]-3-(4-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane		InChI=1S/C25H26N2O3S/c1-17-7-13-20(14-8-17)31(28,29)27-15-22-25(23(16-27)26-22)19-11-9-18(10-12-19)21-5-3-4-6-24(21)30-2/h3-14,22-23,25-26H,15-16H2,1-2H3/t22-,23+,25?	C25H26N2O3S	FKWMNBPNRPMFHZ-HCGNOCCLSA-N	434.553	CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=CC=C5OC		chebi:35358		lincs	LSM-36567;	;formula	C25H26N2O3S
chebi:88792				DG(14:0/24:1(15Z)/0:0)		DG(14:0/24:1n9)	Diacylglycerol	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl (15Z)-tetracos-15-enoate	Diglyceride	DG(14:0/24:1w9)	1-Myristoyl-2-nervonoyl-sn-glycerol	DAG(14:0/24:1n9)	651.057	Diacylglycerol(38:1)	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O)[H])O	DAG(14:0/24:1)	SUVBZYVWQQCWAS-DKEJYNJJSA-N	DG(38:1)	DAG(38:1)	C41H78O5	DG(14:0/24:1)	Diacylglycerol(14:0/24:1n9)	Diacylglycerol(14:0/24:1w9)	DAG(14:0/24:1w9)	Diacylglycerol(14:0/24:1)	InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-14-12-10-8-6-4-2/h16-17,39,42H,3-15,18-38H2,1-2H3/b17-16-/t39-/m0/s1		chebi:18035		hmdb	HMDB07036;	;pmid	20671299;	;formula	C41H78O5
chebi:67896				23-hydroxyursolic acid		C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O	C30H48O4	InChI=1S/C30H48O4/c1-18-9-14-30(25(33)34)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h7,18-19,21-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1	2-deoxyasiatic acid	472.69970	NZCULBURCGAPSF-PQWKYGPVSA-N	3beta,23-dihydroxyurs-12-en-28-oic acid		chebi:35972		pmid	21309591	21443171;	;formula	C30H48O4;	;reaxys	5776876
chebi:112909				2-quinolinecarboxylic acid (2-oxo-3-oxolanyl) ester		C1COC(=O)C1OC(=O)C2=NC3=CC=CC=C3C=C2	LJCDNZIDROVEPH-UHFFFAOYSA-N	C14H11NO4	257.242	InChI=1S/C14H11NO4/c16-13(19-12-7-8-18-14(12)17)11-6-5-9-3-1-2-4-10(9)15-11/h1-6,12H,7-8H2				lincs	LSM-24319;	;formula	C14H11NO4
chebi:16516		chebi:11397	chebi:19258	chebi:839		2'-deoxyribonucleoside triphosphate		C5H12O12P3R	2'-Deoxyribonucleoside triphosphate	2'-deoxyribonucleoside triphosphate	2'-deoxyribonucleoside triphosphates		chebi:17326		kegg	C04283;	;formula	C5H12O12P3R
chebi:50754				cyclohexanecarboxylate ester		cyclohexanecarboxylate ester	cyclohexanecarboxylate esters		chebi:33308		
chebi:59065				3,3,5-trimethylcyclohexanol		dihydroisophorol	142.23860	C9H18O	CC1CC(O)CC(C)(C)C1	InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3	BRRVXFOKWJKTGG-UHFFFAOYSA-N	3,3,5-trimethyl-1-cyclohexanol	3,3,5-trimethylcyclohexanol	homomenthol		chebi:23480	chebi:35681		cas	116-02-9;	;beilstein	2203314;	;pmid	3768035	6681959;	;formula	C9H18O;	;reaxys	2203314
chebi:121109				1-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-(1-phthalazinyloxy)ethanone		CC1=CC(=C(N1CC=C)C)C(=O)COC2=NN=CC3=CC=CC=C32	321.374	MMHFXBYTLLMELY-UHFFFAOYSA-N	InChI=1S/C19H19N3O2/c1-4-9-22-13(2)10-17(14(22)3)18(23)12-24-19-16-8-6-5-7-15(16)11-20-21-19/h4-8,10-11H,1,9,12H2,2-3H3	C19H19N3O2				lincs	LSM-32552;	;formula	C19H19N3O2
chebi:78632				fatty alcohol 13:1		198.3449	C13H26O	O[*]	tridecen-1-ol	Fatty alcohol 13:1		chebi:24026		formula	C13H26O
chebi:5967				Iridomyrmecin		C[C@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2C	168.233	C10H16O2	InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m0/s1	Iridomyrmecin	LYEFRAMOOLOUKA-RBXMUDONSA-N		chebi:37668		cas	485-43-8;	;kegg	C09786;	;knapsack	C00003086;	;formula	C10H16O2
chebi:6834				methohexital sodium		[Na+].CCC#CC(C)C1(CC=C)C(=O)N=C([O-])N(C)C1=O	Brevital	sodium 5-(hex-3-yn-2-yl)-1-methyl-4,6-dioxo-5-(prop-2-en-1-yl)-1,4,5,6-tetrahydropyrimidin-2-olate	C14H17N2NaO3	Brevital sodium	InChI=1S/C14H18N2O3.Na/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18;/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19);/q;+1/p-1	284.28610	sodium 5-allyl-1-methyl-5-(1-methyl-2- pentynyl)barbiturate	KDXZREBVGAGZHS-UHFFFAOYSA-M	methohexitone sodium	Brietal Sodium	sodium methohexital				kegg	D00712;	;formula	C14H17N2NaO3;	;drugbank	DB00474;	;cas	309-36-4;	;patent	US2872448;	;reaxys	4284264
chebi:107457				1-ethoxy-3-(2-methoxy-4-prop-2-enylphenoxy)-2-propanol		DMCMPDJEQZVXQN-UHFFFAOYSA-N	InChI=1S/C15H22O4/c1-4-6-12-7-8-14(15(9-12)17-3)19-11-13(16)10-18-5-2/h4,7-9,13,16H,1,5-6,10-11H2,2-3H3	C15H22O4	CCOCC(COC1=C(C=C(C=C1)CC=C)OC)O	266.333		chebi:51683		lincs	LSM-18812;	;formula	C15H22O4
chebi:117223				2-amino-3-cyano-5,6,7,8-tetrahydroquinoline-4-carboxylic acid methyl ester		C12H13N3O2	231.251	COC(=O)C1=C(C(=NC2=C1CCCC2)N)C#N	KTHIJTUJUXPDDZ-UHFFFAOYSA-N	InChI=1S/C12H13N3O2/c1-17-12(16)10-7-4-2-3-5-9(7)15-11(14)8(10)6-13/h2-5H2,1H3,(H2,14,15)				lincs	LSM-28672;	;formula	C12H13N3O2
chebi:53173				(3R)-hydroxy-beta-ionone		(3E)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one	HFRZSVYKDDZRQY-MVIFTORASA-N	208.29670	(3R)-hydroxy-beta-ionone	CC(=O)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C	C13H20O2	InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3/b6-5+/t11-/m1/s1				beilstein	6504630;	;pmid	12509521;	;formula	C13H20O2
chebi:103429				2-[(2S,4aS,12aS)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1R)-1-phenylethyl]acetamide		InChI=1S/C27H34N4O5/c1-4-28-27(34)30-19-10-13-23-21(14-19)26(33)31(3)22-12-11-20(36-24(22)16-35-23)15-25(32)29-17(2)18-8-6-5-7-9-18/h5-10,13-14,17,20,22,24H,4,11-12,15-16H2,1-3H3,(H,29,32)(H2,28,30,34)/t17-,20+,22+,24-/m1/s1	C27H34N4O5	CCNC(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@H](O3)CC(=O)N[C@H](C)C4=CC=CC=C4)N(C2=O)C	YBRLGVDHYMUGPQ-HLPIXKIESA-N	494.584		chebi:35618		lincs	LSM-14773;	;formula	C27H34N4O5
chebi:94281				1,1-bis(4-chlorophenyl)-2-(4-fluorophenoxy)ethanol		HUGIUMYAEHKODD-UHFFFAOYSA-N	InChI=1S/C20H15Cl2FO2/c21-16-5-1-14(2-6-16)20(24,15-3-7-17(22)8-4-15)13-25-19-11-9-18(23)10-12-19/h1-12,24H,13H2	377.237	C20H15Cl2FO2	C1=CC(=CC=C1C(COC2=CC=C(C=C2)F)(C3=CC=C(C=C3)Cl)O)Cl				lincs	LSM-4908;	;formula	C20H15Cl2FO2
chebi:9657				Tremulacin		C27H28O11	OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1O	528.506	Tremulacin	RCKCYCDBDYUIGM-LFMHJWGUSA-N	InChI=1S/C27H28O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21-,22+,23-,25-,27?/m1/s1				cas	29836-40-6;	;lincs	LSM-5099;	;kegg	C09973;	;knapsack	C00003019;	;formula	C27H28O11
chebi:120960				LSM-32403		InChI=1S/C21H19N5O2/c1-14-9-7-8-12-17(14)20(27)18(13-22)23-24-19-15(2)25(3)26(21(19)28)16-10-5-4-6-11-16/h4-12,18H,1-3H3	C21H19N5O2	ZBKUWIWYLINKGO-UHFFFAOYSA-N	CC1=CC=CC=C1C(=O)C(C#N)N=NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C	373.409		chebi:76224		lincs	LSM-32403;	;formula	C21H19N5O2
chebi:3203				Bucharaine		331.407	C\\C(CCC(O)C(C)(C)O)=C/COc1cc(=O)[nH]c2ccccc12	C19H25NO4	Bucharaine	InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/b13-10+	PBWIOAMUZKICDN-JLHYYAGUSA-N				cas	21059-47-2;	;kegg	C10649;	;knapsack	C00002142;	;formula	C19H25NO4
chebi:11935				4-(beta-D-glucosyloxy)benzoate		4-(beta-D-glucopyranosyloxy)benzoate	299.25340	4-(beta-D-Glucosyloxy)benzoate	XSSDYIMYZONMBL-BZNQNGANSA-M	InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/t8-,9-,10+,11-,13-/m1/s1	C13H15O8	OC[C@H]1O[C@@H](Oc2ccc(cc2)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O		chebi:16150		kegg	C03993;	;formula	C13H15O8
chebi:61038				fondaparinux(10-)		C31H43N3O49S8	methyl 2,6-di-O-sulfonato-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyluronate-(1->4)-2,3,6-tri-O-sulfonato-alpha-D-glucopyranosyl-(1->4)-2-O-sulfonato-alpha-L-idopyranosyluronate-(1->4)-2,6-di-O-sulfonato-alpha-D-glucopyranoside	CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C([O-])=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]1NS([O-])(=O)=O	InChI=1S/C31H53N3O49S8/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/p-10/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-/m1/s1	KANJSNBRCNMZMV-ABRZTLGGSA-D	1498.18400		chebi:58958	chebi:63551	chebi:35757		formula	C31H43N3O49S8
chebi:133233				quininib(1+)		InChI=1S/C17H13NO/c19-17-8-4-2-6-14(17)10-12-15-11-9-13-5-1-3-7-16(13)18-15/h1-12,19H/p+1/b12-10+	NXNDEWNGCMCWMA-ZRDIBKRKSA-O	2-[(E)-2-(2-hydroxyphenyl)vinyl]quinolinium	C17H14NO	quininib cation	C1=2C(C=CC=C1)=[NH+]C(=CC2)/C=C/C=3C(=CC=CC3)O	248.300				formula	C17H14NO
chebi:107036				N-(5-methyl-3-isoxazolyl)-2-[(6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)thio]acetamide		C19H18N4O3S2	CC1CC2=C(S1)C(=O)N(C(=N2)SCC(=O)NC3=NOC(=C3)C)C4=CC=CC=C4	ZPFSICAETXATDG-UHFFFAOYSA-N	414.504	InChI=1S/C19H18N4O3S2/c1-11-8-15(22-26-11)21-16(24)10-27-19-20-14-9-12(2)28-17(14)18(25)23(19)13-6-4-3-5-7-13/h3-8,12H,9-10H2,1-2H3,(H,21,22,24)				lincs	LSM-18390;	;formula	C19H18N4O3S2
chebi:94691				3-[2,4-diamino-7-(3-hydroxyphenyl)-6-pteridinyl]phenol		InChI=1S/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24)	C18H14N6O2	346.343	C1=CC(=CC(=C1)O)C2=NC3=C(N=C2C4=CC(=CC=C4)O)N=C(N=C3N)N	UJIAQDJKSXQLIT-UHFFFAOYSA-N				lincs	LSM-5731;	;formula	C18H14N6O2
chebi:111944				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		431.569	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H37N3O4/c1-16-13-25-17(2)15-31-21-11-10-19(26-23(28)18-8-6-5-7-9-18)12-20(21)24(29)27(3)14-22(16)30-4/h10-12,16-18,22,25H,5-9,13-15H2,1-4H3,(H,26,28)/t16-,17-,22-/m0/s1	C24H37N3O4	WWIWLTDSUPVNED-HOIFWPIMSA-N		chebi:24995		lincs	LSM-23357;	;formula	C24H37N3O4
chebi:77787				1-O-palmityl-2-desoxy-2-amino-sn-glycero-3-phosphate(1-)		CCCCCCCCCCCCCCCCOC[C@@H]([NH3+])COP([O-])([O-])=O	C19H41NO5P	InChI=1S/C19H42NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-19(20)18-25-26(21,22)23/h19H,2-18,20H2,1H3,(H2,21,22,23)/p-1/t19-/m1/s1	394.50690	NUFRVARDGMBEFJ-LJQANCHMSA-M	1-O-hexadecyl-2-desoxy-2-amino-sn-glycero-3-phosphate		chebi:62643		formula	C19H41NO5P
chebi:78964				ascr#26		GOMRKSMHAWREDI-TWHPPBISSA-N	C[C@H](CCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	(14R)-14-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]pentadecanoic acid	InChI=1S/C21H40O6/c1-16(26-21-19(23)15-18(22)17(2)27-21)13-11-9-7-5-3-4-6-8-10-12-14-20(24)25/h16-19,21-23H,3-15H2,1-2H3,(H,24,25)/t16-,17+,18-,19-,21-/m1/s1	388.53870	14R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-pentadecanoic acid	C21H40O6		chebi:25384		cas	1355681-67-2;	;smid	ascr%2326%0D;	;reaxys	22233437;	;formula	C21H40O6;	;pmid	22239548	22503501
chebi:71202				bepotastine(1+)		betotastine cation	YWGDOWXRIALTES-NRFANRHFSA-O	InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/p+1/t21-/m0/s1	389.89600	bepotastine cation	C21H26ClN2O3	[H+].OC(=O)CCCN1CCC(CC1)O[C@@H](c1ccc(Cl)cc1)c1ccccn1	betotastine(1+)				formula	C21H26ClN2O3
chebi:93119				3,4,6-trimethoxy-5-oxo-8-benzo[7]annulenecarboxylic acid methyl ester		InChI=1S/C16H16O6/c1-19-11-6-5-9-7-10(16(18)22-4)8-12(20-2)14(17)13(9)15(11)21-3/h5-8H,1-4H3	COC1=C(C2=C(C=C1)C=C(C=C(C2=O)OC)C(=O)OC)OC	304.295	MCWFXQXXVFZOIE-UHFFFAOYSA-N	C16H16O6		chebi:3992		lincs	LSM-3428;	;formula	C16H16O6
chebi:86389		chebi:734		5beta-dihydroaldosterone		11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al	(5beta,11beta)-11,21-dihydroxy-3,20-dioxopregnan-18-al	362.45990	C21H30O5	InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-12,14-17,19,22,25H,2-10H2,1H3/t12-,14+,15+,16-,17+,19-,20+,21-/m1/s1	11beta,21-dihydroxy-3,20-oxo-5beta-pregnan-18-al	IIBOWSHDTFRYKU-HLQMJBJHSA-N	C[C@]12CCC(=O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O	5beta-dihydroaldosterone		chebi:131565	chebi:36885	chebi:47788	chebi:36887		kegg	C05473;	;hmdb	HMDB06754;	;formula	C21H30O5;	;lipid_maps_instance	LMST02030187;	;pmid	21255593;	;reaxys	5303791
chebi:77646				2-oleoyl-sn-glycero-3-phosphoserine		2-(9Z)-octadecenoyl-sn-glycero-3-phospho-L-serine	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](CO)COP(O)(=O)OC[C@H](N)C(O)=O	2-(9Z)-octadecenoyl-sn-lysophosphatidylserine	LPS(0:0/18:1(9Z))	C24H46NO9P	523.59710	QQHKVAJCQFQGMF-YFKVPUFHSA-N	O-(hydroxy{(2R)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propoxy}phosphoryl)-L-serine	InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)34-21(18-26)19-32-35(30,31)33-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/b10-9-/t21-,22+/m1/s1		chebi:37646		formula	C24H46NO9P
chebi:69612				ardisimamiloside E		C53H88O22	(3beta,16alpha)-16,29-dihydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranoside	InChI=1S/C53H88O22/c1-23-32(58)36(62)39(65)43(69-23)75-42-38(64)34(60)25(19-55)71-46(42)72-26-20-67-45(41(35(26)61)74-44-40(66)37(63)33(59)24(18-54)70-44)73-31-10-11-49(5)27(47(31,2)3)8-12-50(6)28(49)9-13-53-29-16-48(4,21-56)14-15-52(29,22-68-53)30(57)17-51(50,53)7/h23-46,54-66H,8-22H2,1-7H3/t23-,24+,25+,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,48+,49-,50+,51-,52+,53-/m0/s1	1077.25260	LTTSWSWZQNISIB-MAFYLMBFSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@]46OC[C@@]7(CC[C@@](C)(CO)C[C@@H]47)[C@H](O)C[C@@]56C)C3(C)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O		chebi:37407		pmid	21928797;	;formula	C53H88O22;	;reaxys	8894540
chebi:86874				lignin cw compound-3068		C20H22O7	374.136553044	InChI=1S/C20H22O7/c1-24-15-10-13(5-6-14(15)23)19-18(11-22)27-20-16(25-2)8-12(4-3-7-21)9-17(20)26-19/h3-6,8-10,18-19,21-23H,7,11H2,1-2H3/b4-3+	COC=1C=C(C=CC1O)C2C(CO)OC3=C(C=C(\\C=C\\CO)C=C3O2)OC	LNJSBNXWGBWDBP-ONEGZZNKSA-N				formula	C20H22O7
chebi:85344				(4R)-3,4-dihydro-4-hydroxyphenylpyruvic acid		C9H10O4	InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-3,7,10H,4-5H2,(H,12,13)/t7-/m0/s1	182.17330	3-[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]-2-oxopropanoic acid	HDHFXEPVMQZSFA-ZETCQYMHSA-N	O[C@@H]1CC=C(CC(=O)C(O)=O)C=C1		chebi:64939		metacyc	CPD-17510;	;formula	C9H10O4;	;pmid	22483065
chebi:97631				N-[(1S,3S,4aS,9aR)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide		C26H29ClN2O5	InChI=1S/C26H29ClN2O5/c27-17-5-3-16(4-6-17)13-28-24(31)12-19-11-21-20-10-18(29-25(32)9-15-1-2-15)7-8-22(20)34-26(21)23(14-30)33-19/h3-8,10,15,19,21,23,26,30H,1-2,9,11-14H2,(H,28,31)(H,29,32)/t19-,21-,23-,26+/m0/s1	LDGCPXKMKGRZSF-MDJJAXGLSA-N	484.973	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl				lincs	LSM-9010;	;formula	C26H29ClN2O5
chebi:93710				8-(4-aminophenyl)-2-(4-morpholinyl)-1-benzopyran-4-one		322.359	C19H18N2O3	InChI=1S/C19H18N2O3/c20-14-6-4-13(5-7-14)15-2-1-3-16-17(22)12-18(24-19(15)16)21-8-10-23-11-9-21/h1-7,12H,8-11,20H2	C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=C(C=C4)N	WUKMIBOGGXMBAC-UHFFFAOYSA-N				lincs	LSM-4198;	;formula	C19H18N2O3
chebi:112374				5-[2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-2-chlorobenzoic acid		C16H13ClN2O4	IHSBQUNDZINXHS-UHFFFAOYSA-N	332.739	InChI=1S/C16H13ClN2O4/c1-9(10-2-5-14-15(6-10)23-8-22-14)18-19-11-3-4-13(17)12(7-11)16(20)21/h2-7,19H,8H2,1H3,(H,20,21)	CC(=NNC1=CC(=C(C=C1)Cl)C(=O)O)C2=CC3=C(C=C2)OCO3		chebi:22723		lincs	LSM-23786;	;formula	C16H13ClN2O4
chebi:2914		chebi:340391	chebi:406485		atracurium		929.14500	C53H72N2O12	COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC	2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]	1-[(3,4-dimethoxyphenyl)methyl]-2-[3-({5-[(3-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propanoyl)oxy]pentyl}oxy)-3-oxopropyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium	InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2	ATRACURIUM	YXSLJKQTIDHPOT-UHFFFAOYSA-N	Atracurium		chebi:35267		wikipedia	Atracurium;	;beilstein	1523633;	;lincs	LSM-5147;	;kegg	C07548;	;formula	C53H72N2O12;	;cas	64228-79-1;	;drugbank	DB00732;	;pmid	11123992	15225721
chebi:121807				2-[2-nitro-4-(trifluoromethyl)phenoxy]-N-phenylbenzamide		C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2OC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]	InChI=1S/C20H13F3N2O4/c21-20(22,23)13-10-11-18(16(12-13)25(27)28)29-17-9-5-4-8-15(17)19(26)24-14-6-2-1-3-7-14/h1-12H,(H,24,26)	C20H13F3N2O4	UVRSRDSBVCZOIT-UHFFFAOYSA-N	402.324		chebi:22702		lincs	LSM-33250;	;formula	C20H13F3N2O4
chebi:67366				pisonianone		5,7-dihydroxy-3-(2-hydroxyphenyl)-6-methoxy-8-methyl-4H-chromen-4-one	InChI=1S/C17H14O6/c1-8-13(19)17(22-2)15(21)12-14(20)10(7-23-16(8)12)9-5-3-4-6-11(9)18/h3-7,18-19,21H,1-2H3	COc1c(O)c(C)c2occ(-c3ccccc3O)c(=O)c2c1O	314.28950	5,7,2'-trihydroxy-6-methoxy-8-methylisoflavone	PDDVFFPFQMGXKN-UHFFFAOYSA-N	C17H14O6		chebi:38756	chebi:55465	chebi:28206		reaxys	21559750;	;formula	C17H14O6;	;pmid	21542597
chebi:117382				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	ILXKPNUBZXTBRO-HQHYIBOGSA-N	384.449	InChI=1S/C17H24N2O6S/c1-19(2)16(21)8-11-7-13-12-6-10(18-26(3,22)23)4-5-14(12)25-17(13)15(9-20)24-11/h4-6,11,13,15,17-18,20H,7-9H2,1-3H3/t11-,13+,15-,17-/m1/s1	C17H24N2O6S		chebi:35358		lincs	LSM-28831;	;formula	C17H24N2O6S
chebi:126340				LSM-37906		WOVPJXMLSNBLNW-XCBAANBCSA-N	InChI=1S/C23H31N3O5/c1-15-13-26(3)23(28)18-11-16(12-24)5-7-19(18)30-14-21-20(29-4)8-6-17(31-21)9-10-25(2)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17-,20+,21-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C	C23H31N3O5	429.510		chebi:24995		lincs	LSM-37906;	;formula	C23H31N3O5
chebi:77276				1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate		CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	1-stearoyl-2-arachidonoyl-sn-phosphatidylinositol 4,5-biphosphate	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate	InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43+,44+,45-,46-,47-/m1/s1	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate	(2R)-1-[(hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	1047.08770	C47H85O19P3	CNWINRVXAYPOMW-FCNJXWMTSA-N		chebi:18348		formula	C47H85O19P3
chebi:49747		chebi:49745	chebi:30784		methylmercury(1+)		CH3Hg(+)	methylmercury ion(1+)	methylmercury(1+)	monomethylmercury cation	CH3Hg+	methylmercury(II) cation	METHYL MERCURY ION	215.62452	DBUXSCUEGJMZAE-UHFFFAOYSA-N	CH3Hg	Methylmercury II	C[Hg+]	methylmercury(II)	InChI=1S/CH3.Hg/h1H3;/q;+1	[HgMe](+)	Methylmercury ion	[HgCH3](+)		chebi:25322		beilstein	3902999;	;pdbechem	MMC;	;kegg	C18672;	;formula	CH3Hg	215.62452;	;gmelin	1406;	;cas	22967-92-6;	;drugbank	DB03674
chebi:18420		chebi:13379	chebi:49736	chebi:25112	chebi:6635		magnesium(2+)		magnesium(2+) ion	magnesium cation	[Mg++]	magnesium(2+)	Mg2+	JLVVSXFLKOJNIY-UHFFFAOYSA-N	magnesium, ion (Mg(2+))	InChI=1S/Mg/q+2	Mg(2+)	magnesium(II) cation	MAGNESIUM ION	magnesium, doubly charged positive ion	24.30500	Mg		chebi:39127		cas	22537-22-0;	;pdbechem	MG;	;kegg	C00305;	;gmelin	6857;	;formula	Mg
chebi:87084				rosaramicin		rosaramicina	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\[C@]2(C)O[C@H]2[C@@H]1C	Juvenimicin A3	581.73790	rosaramicine	Sch 14947	rosaramicinum	M-4365A2	M 4365A2	InChI=1S/C31H51NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12-13,17-22,24-25,27-30,35,37H,9,11,14-16H2,1-8H3/b12-10+/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29+,30+,31+/m1/s1	(1S,2R,3R,7R,8S,9S,10R,12R,14E,16S)-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside	C31H51NO9	rosaramicin	IUPCWCLVECYZRV-JZMZINANSA-N	Antibiotic M 4365A2	4'-Deoxycirramycin A1	Rosamicin	NSC 175150	Antibiotic 67-694		chebi:32955	chebi:25105	chebi:17478	chebi:51689		wikipedia	Rosaramicin;	;kegg	D05757;	;formula	C31H51NO9;	;cas	35834-26-5;	;patent	FR2081448;	;pmid	7221804	6786880	6648747	7444711	3890223	6141912	6625312	6517543	43705	7039760	7447432	2088343	3988965	903212	7235684;	;reaxys	4731365
chebi:70906				N-(2-hydroxynonadecanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		4-hydroxy-N-(2-hydroxynonadecanoyl)-15-methylhexadecasphinganine-1-phosphocholine	C41H85N2O8P	InChI=1S/C41H85N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-39(45)41(47)42-37(35-51-52(48,49)50-34-33-43(4,5)6)40(46)38(44)31-28-25-22-20-19-21-24-27-30-36(2)3/h36-40,44-46H,7-35H2,1-6H3,(H-,42,47,48,49)/t37-,38+,39?,40-/m0/s1	DVSBVIYHWDYCAR-JBIFUTELSA-N	765.09600	CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C		chebi:70968	chebi:70776		formula	C41H85N2O8P
chebi:108404				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-dibenzofuransulfonamide		C1COC2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC4=C(C=C3)OC5=CC=CC=C54	381.404	KJXBABZUGIPKNH-UHFFFAOYSA-N	InChI=1S/C20H15NO5S/c22-27(23,21-13-5-7-19-20(11-13)25-10-9-24-19)14-6-8-18-16(12-14)15-3-1-2-4-17(15)26-18/h1-8,11-12,21H,9-10H2	C20H15NO5S				lincs	LSM-19780;	;formula	C20H15NO5S
chebi:15346		chebi:41631	chebi:3771	chebi:13298	chebi:13295	chebi:13294	chebi:41597	chebi:23355	chebi:741566		coenzyme A		RGJOEKWQDUBAIZ-IBOSZNHHSA-N	C21H36N7O16P3S	Coenzym A	767.53540	COENZYME A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	HSCoA	CoASH	Coenzyme A	3'-phosphoadenosine-(5')diphospho(4')pantatheine	Koenzym A	CoA-SH	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate	InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS	CoA		chebi:37240		wikipedia	Coenzyme_A;	;cas	85-61-0;	;pdbechem	COZ	COA;	;kegg	C00010;	;formula	C21H36N7O16P3S;	;beilstein	77809;	;drugbank	DB01992;	;pmid	11923312	7310833	2981478	13025483	15014152	19666462	15893380	20351285	18407920;	;knapsack	C00007258
chebi:93164				4-chloro-N-[(1S,2S)-2-(4-morpholinyl)cyclohexyl]benzenesulfonamide		C1CC[C@@H]([C@H](C1)NS(=O)(=O)C2=CC=C(C=C2)Cl)N3CCOCC3	358.885	AYQCZQKMGKDZPS-HOTGVXAUSA-N	InChI=1S/C16H23ClN2O3S/c17-13-5-7-14(8-6-13)23(20,21)18-15-3-1-2-4-16(15)19-9-11-22-12-10-19/h5-8,15-16,18H,1-4,9-12H2/t15-,16-/m0/s1	C16H23ClN2O3S		chebi:35358		lincs	LSM-3481;	;formula	C16H23ClN2O3S
chebi:79849				6-(Isopropylthio)purine		InChI=1S/C8H10N4S/c1-5(2)13-8-6-7(10-3-9-6)11-4-12-8/h3-5H,1-2H3,(H,9,10,11,12)	194.25700	AKRVBASKTIDYRB-UHFFFAOYSA-N	CC(C)Sc1ncnc2nc[nH]c12	C8H10N4S		chebi:35666		kegg	C15347;	;formula	C8H10N4S
chebi:708				10-epi-Eupatoroxin		392.401	QUSNLLJZMPVTTC-MGJUGYCASA-N	InChI=1S/C20H24O8/c1-5-8(2)16(22)26-10-6-19(7-25-19)13-12(21)15-18(4,28-15)20(13,24)14-11(10)9(3)17(23)27-14/h5,10-15,21,24H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19-,20-/m1/s1	C\\C=C(\\C)C(=O)O[C@@H]1C[C@@]2(CO2)[C@@H]2[C@H](O)[C@H]3O[C@@]3(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12	10-epi-Eupatoroxin	C20H24O8		chebi:37667		cas	20071-54-9;	;kegg	C09447;	;knapsack	C00003280;	;formula	C20H24O8
chebi:33064				inositol hexanicotinate		cyclohexane-1,2,3,4,5,6-hexayl hexanicotinate	inositol niacinate	InChI=1S/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H	O=C(OC1C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1	MFZCIDXOLLEMOO-UHFFFAOYSA-N	C42H30N6O12	810.72084	hexanicotinoyl inositol		chebi:50134		beilstein	471091;	;cas	6556-11-2;	;formula	C42H30N6O12
chebi:125690				3-(2-aminoethyl)-1H-indol-6-ol 2-amino-3-methyl-4H-imidazol-5-one		289.334	C14H19N5O2	InChI=1S/C10H12N2O.C4H7N3O/c11-4-3-7-6-12-10-5-8(13)1-2-9(7)10;1-7-2-3(8)6-4(7)5/h1-2,5-6,12-13H,3-4,11H2;2H2,1H3,(H2,5,6,8)	QFQJOXLBNOGHCW-UHFFFAOYSA-N	CN1CC(=O)N=C1N.C1=CC2=C(C=C1O)NC=C2CCN				lincs	LSM-37259;	;formula	C14H19N5O2
chebi:101938				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C23H35N3O5	ILJGMXMVVDGLNM-RZQQEMMASA-N	InChI=1S/C23H35N3O5/c1-7-21(27)24-17-9-10-19-18(11-17)23(29)25(5)13-20(30-6)15(3)12-26(22(28)8-2)16(4)14-31-19/h9-11,15-16,20H,7-8,12-14H2,1-6H3,(H,24,27)/t15-,16+,20+/m0/s1	433.542	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC)C		chebi:24995		lincs	LSM-13299;	;formula	C23H35N3O5
chebi:124146				(2S,3S)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one		JZJOOCXSIIDRTR-OGHNNQOOSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CNC)[C@H](C)CO	C18H29N3O3	335.442	InChI=1S/C18H29N3O3/c1-12-10-21(13(2)11-22)18(23)15-8-14(20(4)5)6-7-16(15)24-17(12)9-19-3/h6-8,12-13,17,19,22H,9-11H2,1-5H3/t12-,13+,17+/m0/s1		chebi:23665		lincs	LSM-35588;	;formula	C18H29N3O3
chebi:127794				1-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		C27H36Cl2N4O4	551.506	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	InChI=1S/C27H36Cl2N4O4/c1-16(2)30-27(36)31-23-8-6-7-20-25(23)37-24(17(3)12-33(26(20)35)18(4)15-34)14-32(5)13-19-9-10-21(28)22(29)11-19/h6-11,16-18,24,34H,12-15H2,1-5H3,(H2,30,31,36)/t17-,18-,24-/m0/s1	FCCAVEYMXYQNMW-XFAGBWLFSA-N		chebi:23697		lincs	LSM-39350;	;formula	C27H36Cl2N4O4
chebi:29241				silicate(4-)		Silikat	InChI=1S/O4Si/c1-5(2,3)4/q-4	orthosilicate	O4Si	tetraoxidosilicate(4-)	Orthosilikat	[SiO4](4-)	BPQQTUXANYXVAA-UHFFFAOYSA-N	92.08310	SiO4(4-)	silicate	[O-][Si]([O-])([O-])[O-]				cas	17181-37-2;	;gmelin	2005;	;molbase	1838;	;formula	O4Si
chebi:16838		chebi:18842	chebi:14861	chebi:8315	chebi:63301		polyphosphate		(Phosphate)n-1	(O3P)nHO	0.0	(Phosphate)n	(Phosphate)n+1				kegg	C00404;	;metacyc	Polyphosphates;	;formula	(O3P)nHO	0.0
chebi:79220				N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide(2-)		Ganglioside GD2(2-)	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]2CO)[C@H](O)[C@H]1O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O	C46H72N4O34R2	N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide		chebi:79346		pmid	1601877;	;formula	C46H72N4O34R2
chebi:76585				1-alkyl-2,3-diacyl-sn-glycerol		[*]OC[C@H](COC([*])=O)OC([*])=O	C5H5O5R3	1-O-alkyl-2,3-diacyl-sn-glycerol		chebi:36727		formula	C5H5O5R3
chebi:96866				(8S,9R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		473.566	C24H35N5O5	InChI=1S/C24H35N5O5/c1-17-10-29(18(2)14-30)24(31)5-4-8-28-12-20(25-26-28)15-32-23(17)13-27(3)11-19-6-7-21-22(9-19)34-16-33-21/h6-7,9,12,17-18,23,30H,4-5,8,10-11,13-16H2,1-3H3/t17-,18-,23-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)N=N2)[C@@H](C)CO	ZLSVBQPGKZIPOU-BSRJHKFKSA-N		chebi:24995		lincs	LSM-8245;	;formula	C24H35N5O5
chebi:79103				1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine		PS(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	PS(16:0/22:6n3)	Phosphatidylserine(38:6)	PSer(16:0/22:6)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t40-,41+/m1/s1	O-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}-L-serine	PS(16:0/22:6w3)	Phosphatidylserine(16:0/22:6)	PSer(16:0/22:6w3)	PSer(16:0/22:6n3)	PS(16:0/22:6)	PSer(38:6)	C44H74NO10P	PWBBJQOVCTWPIM-FAYDGCQZSA-N	PS(38:6)	1-palmitoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine	808.03280	Phosphatidylserine(16:0/22:6w3)	Phosphatidylserine(16:0/22:6n3)		chebi:11750		hmdb	HMDB12362;	;formula	C44H74NO10P;	;lipid_maps_instance	LMGP03010043
chebi:70392				hyperione A, (rel)-		C19H16O6	USTIGIXBHGGRBQ-CZUORRHYSA-N	O=C([C@H]1CO[C@H](C1)c1ccc2OCOc2c1)c1ccc2OCOc2c1	rel-1,3-Benzodioxol-5-yl[(3R,5R)-5-(1,3-benzodioxol-5-yl)tetrahydro-3-furanyl]methanone	340.32670	InChI=1S/C19H16O6/c20-19(12-2-4-15-18(6-12)25-10-23-15)13-7-16(21-8-13)11-1-3-14-17(5-11)24-9-22-14/h1-6,13,16H,7-10H2/t13-,16-/m1/s1				pmid	21043475;	;formula	C19H16O6
chebi:51570				biotins				chebi:25384		formula	
chebi:82326				1,2-Epoxybutane		C4H8O	InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3	RBACIKXCRWGCBB-UHFFFAOYSA-N	1-Butene oxide	CCC1CO1	72.10570		chebi:32955		cas	106-88-7;	;kegg	C19237;	;formula	C4H8O
chebi:104915				4-fluoro-N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzamide		385.314	KFIBMBAWEJGQRA-UHFFFAOYSA-N	C17H15F4N3O3	InChI=1S/C17H15F4N3O3/c18-13-5-2-11(3-6-13)16(25)23-9-1-8-22-14-7-4-12(17(19,20)21)10-15(14)24(26)27/h2-7,10,22H,1,8-9H2,(H,23,25)	C1=CC(=CC=C1C(=O)NCCCNC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])F				lincs	LSM-16278;	;formula	C17H15F4N3O3
chebi:82961				17beta-estradiol 17-glucosiduronate		InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1	C24H31O8	17beta-estradiol 17-glucuronate	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O	447.49870	MTKNDAQYHASLID-QXYWQCSFSA-M	(17beta)-3-hydroxyestra-1,3,5(10)-trien-17-yl beta-D-glucopyranosiduronate		chebi:35757		formula	C24H31O8
chebi:114894				2-[2-[2-(2-aminophenoxy)ethoxy]ethoxy]aniline		DFVJTOXKLOMBAK-UHFFFAOYSA-N	C1=CC=C(C(=C1)N)OCCOCCOC2=CC=CC=C2N	InChI=1S/C16H20N2O3/c17-13-5-1-3-7-15(13)20-11-9-19-10-12-21-16-8-4-2-6-14(16)18/h1-8H,9-12,17-18H2	C16H20N2O3	288.342		chebi:35618		lincs	LSM-26357;	;formula	C16H20N2O3
chebi:30728				triamminediperoxidochromium		mer-[Cr(NH3)3(O2)2]	CrH9N3O4	[H][N]([H])([H])[Cr]12(OO1)(OO2)([N]([H])([H])[H])[N]([H])([H])[H]	InChI=1S/Cr.3H3N.2O2/c;;;;2*1-2/h;3*1H3;;/q+4;;;;2*-2	167.08538	triamminediperoxidochromium	DFWXCLKOJUAPPW-UHFFFAOYSA-N				gmelin	130836;	;formula	CrH9N3O4;	;molbase	883
chebi:127530				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		574.755	C34H46N4O4	KVUBTNFMPQUODB-FXZPAHAQSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)CC5CCCCC5)[C@@H](C)CO	InChI=1S/C34H46N4O4/c1-23-18-38(24(2)22-39)34(41)29-17-27(35-33(40)16-26-20-37(4)30-13-9-8-12-28(26)30)14-15-31(29)42-32(23)21-36(3)19-25-10-6-5-7-11-25/h8-9,12-15,17,20,23-25,32,39H,5-7,10-11,16,18-19,21-22H2,1-4H3,(H,35,40)/t23-,24+,32+/m1/s1				lincs	LSM-39088;	;formula	C34H46N4O4
chebi:7417				N6-Methyl-2'-deoxyadenosine		CNc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1	C11H15N5O3	DYSDOYRQWBDGQQ-XLPZGREQSA-N	InChI=1S/C11H15N5O3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(18)7(3-17)19-8/h4-8,17-18H,2-3H2,1H3,(H,12,13,14)/t6-,7+,8+/m0/s1	N6-Methyl-2'-deoxyadenosine	265.269		chebi:19254		cas	2002-35-9;	;kegg	C03795;	;formula	C11H15N5O3
chebi:81972				pyrifenox		2',4'-Dichloro-2-(3-pyridyl)acetophenone O-methyloxime	CKPCAYZTYMHQEX-UHFFFAOYSA-N	C14H12Cl2N2O	1-(2,4-Dichlorophenyl)-2-(3-pyridinyl)ethanone O-methyloxime	295.16400	InChI=1S/C14H12Cl2N2O/c1-19-18-14(7-10-3-2-6-17-9-10)12-5-4-11(15)8-13(12)16/h2-6,8-9H,7H2,1H3	Ro 15-1297	CON=C(Cc1cccnc1)c1ccc(Cl)cc1Cl		chebi:36816	chebi:23697		pesticides	pyrifenox;	;kegg	C18804;	;formula	C14H12Cl2N2O;	;cas	88283-41-4;	;patent	WO2004091298	NZ549922;	;pmid	24792151	23878964	15884838;	;reaxys	8321367
chebi:30696				trichloridooxidomolybdenum		trichloridooxidomolybdenum	218.29750	LYGRUQGJJFJQCK-UHFFFAOYSA-K	O=MoCl3	Cl[Mo](Cl)(Cl)=O	[MoCl3O]	trichloridooxidomolybdenum(V)	Cl3MoO	InChI=1S/3ClH.Mo.O/h3*1H;;/q;;;+3;/p-3				gmelin	25938;	;formula	Cl3MoO;	;molbase	1411
chebi:35394				ribarate(1-)				chebi:35695	chebi:48919		formula	
chebi:38115				(S,R,R)-nicotianamine		(2S)-1-[(3R)-3-{[(3R)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid	N[C@H](CCN[C@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O	InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9+/m1/s1	KRGPXXHMOXVMMM-HLTSFMKQSA-N	303.31160	C12H21N3O6		chebi:25520		beilstein	6611716;	;formula	C12H21N3O6
chebi:82389				Anthanthrene		c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c45	YFIJJNAKSZUOLT-UHFFFAOYSA-N	276.33070	C22H12	InChI=1S/C22H12/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-12H	Dibenzo[cd,jk]pyrene				cas	191-26-4;	;kegg	C19327;	;formula	C22H12
chebi:36719				trichlorobiphenyl		257.54208	C12H7Cl3	trichlorobiphenyls	trichloro-1,1'-biphenyl				formula	C12H7Cl3
chebi:87515				4-penten-1-yl acetate		InChI=1S/C7H12O2/c1-3-4-5-6-9-7(2)8/h3H,1,4-6H2,2H3	LVHDNIMNOMRZMF-UHFFFAOYSA-N	5-acetoxy-1-pentene	C7H12O2	128.16900	pent-4-en-1-yl acetate	CC(=O)OCCCC=C		chebi:47622		cas	1576-85-8;	;reaxys	1747236;	;formula	C7H12O2
chebi:46508				1-(2,3-dideoxy-6-O-phosphono-beta-D-erythro-hexopyranosyl)thymine		DUSDVRPQFGBMGI-DJLDLDEBSA-N	1-(2,3-dideoxy-6-O-phosphono-beta-D-erythro-hexopyranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione	1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE	C11H17N2O8P	[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])c(c(=O)n([H])c1=O)C([H])([H])[H]	336.23512	InChI=1S/C11H17N2O8P/c1-6-4-13(11(16)12-10(6)15)9-3-2-7(14)8(21-9)5-20-22(17,18)19/h4,7-9,14H,2-3,5H2,1H3,(H,12,15,16)(H2,17,18,19)/t7-,8+,9+/m0/s1		chebi:29075		pdbechem	XTH;	;formula	C11H17N2O8P
chebi:85760				sphingomyelin 39:2		sphingomyelin(39:2)	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	C44H87N2O6P	SM(39:2)	771.145142	SM 39:2		chebi:64583		formula	C44H87N2O6P
chebi:74224				genistein(1-)		genistein	C15H9O5	5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-olate	269.22900	TZBJGXHYKVUXJN-UHFFFAOYSA-M	Oc1ccc(cc1)-c1coc2cc([O-])cc(O)c2c1=O	InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H/p-1				metacyc	CPD-3141;	;formula	C15H9O5
chebi:57254				(R)-phenyllactoyl-CoA(4-)		(R)-3-phenyllactoyl-CoA	(R)-phenyllactoyl-coenzyme A(4-)	(R)-phenyllactoyl-CoA tetraanion	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2R)-2-hydroxy-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)Cc1ccccc1	(R)-3-phenyllactyl-CoA(4-)	FKMUDVUPQINOSF-NHZRKUKBSA-J	911.66100	C30H40N7O18P3S	InChI=1S/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t18-,19-,22-,23-,24+,28-/m1/s1		chebi:58342		formula	C30H40N7O18P3S
chebi:84276				methyl phenyl(piperidin-2-yl)acetate		COC(=O)C(C1CCCCN1)c1ccccc1	InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3	DUGOZIWVEXMGBE-UHFFFAOYSA-N	C14H19NO2	methylphenidan	alpha-phenyl-2-piperidineacetic acid methyl ester	methyl phenidylacetate	methyl phenyl(piperidin-2-yl)acetate	methyl alpha-phenyl-alpha-2-piperidinylacetate	methyl alpha-phenyl-alpha-(2-piperidyl)acetate	233.30620		chebi:85139	chebi:25248		formula	C14H19NO2
chebi:78075				icosenoate		C20H37O2	[O-]C([*])=O	Eicosenoate	309.5066		chebi:2580	chebi:82680	chebi:57560		formula	C20H37O2
chebi:128293				(6S,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C28H29FN2O3	460.541	XFRFIHVPRYILDM-RGSZASNESA-N	InChI=1S/C28H29FN2O3/c29-23-14-12-22(13-15-23)28(34)30-16-24-27(25(18-32)31(24)26(33)17-30)21-10-8-20(9-11-21)7-3-6-19-4-1-2-5-19/h8-15,19,24-25,27,32H,1-2,4-6,16-18H2/t24-,25-,27-/m1/s1	C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F				lincs	LSM-39848;	;formula	C28H29FN2O3
chebi:92509				N-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide		FVLSXGNSQKPXJN-UHFFFAOYSA-N	InChI=1S/C16H16N2O3S/c1-11-3-2-4-13(9-11)18-22(20,21)14-6-7-15-12(10-14)5-8-16(19)17-15/h2-4,6-7,9-10,18H,5,8H2,1H3,(H,17,19)	C16H16N2O3S	316.377	CC1=CC(=CC=C1)NS(=O)(=O)C2=CC3=C(C=C2)NC(=O)CC3				lincs	LSM-2635;	;formula	C16H16N2O3S
chebi:49512		chebi:32919	chebi:49511		2'-chlorobiphenyl-2,3-diol		220.652	SNGROCQMAKYWRE-UHFFFAOYSA-N	C12H9ClO2	2'-CHLORO-BIPHENYL-2,3-DIOL	2'-chloro-[1,1'-biphenyl]-2,3-diol	C=1(C(=CC=CC1)Cl)C=2C(=C(C=CC2)O)O	InChI=1S/C12H9ClO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H				beilstein	8410416;	;drugbank	DB01925;	;pdbechem	BP3;	;formula	C12H9ClO2	220.652
chebi:65585				carnosic acid		InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1	C20H28O4	[H][C@@]12CCc3cc(C(C)C)c(O)c(O)c3[C@]1(CCCC2(C)C)C(O)=O	11,12-dihydroxy-13-isopropylpodocarpa-8,11,13-trien-17-oic acid	(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,3,4,9,10,10a-hexahydrophenanthrene-4a(2H)-carboxylic acid	11,12-dihydroxyabieta-8,11,13-trien-20-oic acid	QRYRORQUOLYVBU-VBKZILBWSA-N	Salvin	332.43390		chebi:25384		wikipedia	Carnosic_acid;	;cas	3650-09-7;	;pmid	22232247	22246562	8229021	22828666	22687582;	;formula	C20H28O4;	;reaxys	2707918
chebi:67975				Chikusetsusaponin-IV		InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)28(50)23(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)29(51)24(20-49)60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1	beta-D-Glucopyranosiduronic acid, (3beta)-28-(beta-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 4-O-alpha-L-arabinofuranosyl-	927.07970	Oleanoside E	KQSFNXMDCOFFGW-GNDIVNLPSA-N	C47H74O18	[H][C@]1(O[C@@H](CO)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]1C(O)=O	Araloside A				cas	7518-22-1;	;kegg	C17540;	;pmid	21417387;	;formula	C47H74O18
chebi:91435				linifanib		N-[4-(3-amino-1H-indazol-4-yl)phenyl]-N'-(2-fluoro-5-methylphenyl)urea	C21H18FN5O	linifanibum	ABT-869	1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea	CC1=CC(=C(C=C1)F)NC(=O)NC2=CC=C(C=C2)C3=C4C(=CC=C3)NN=C4N	MPVGZUGXCQEXTM-UHFFFAOYSA-N	InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)	375.400	ABT 869	linifanib	ABT869				wikipedia	Linifanib;	;lincs	LSM-1183;	;kegg	D09635;	;formula	C21H18FN5O;	;cas	796967-16-3;	;pmid	24533632	16648571	16648572	20197394	21505059	19642998	23490884	17343372	22833179	26958495	19255283;	;reaxys	11008713
chebi:128359				N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		C36H55N3O6S	InChI=1S/C36H55N3O6S/c1-26-14-17-32(18-15-26)46(42,43)37-31-16-19-34-33(21-31)36(41)39(28(3)25-40)22-27(2)35(44-20-10-9-11-29(4)45-34)24-38(5)23-30-12-7-6-8-13-30/h14-19,21,27-30,35,37,40H,6-13,20,22-25H2,1-5H3/t27-,28+,29+,35+/m1/s1	YKADZYQVAJPHMU-RDJYNFKMSA-N	657.906	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4		chebi:24995		lincs	LSM-39914;	;formula	C36H55N3O6S
chebi:124809				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide		491.602	WHSSCNZRIKSNFR-YGKZAACZSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H]1CNC)[C@H](C)CO	InChI=1S/C24H33N3O6S/c1-16-14-27(17(2)15-28)24(29)12-18-11-19(5-10-22(18)33-23(16)13-25-3)26-34(30,31)21-8-6-20(32-4)7-9-21/h5-11,16-17,23,25-26,28H,12-15H2,1-4H3/t16-,17+,23+/m0/s1	C24H33N3O6S		chebi:35358		lincs	LSM-36251;	;formula	C24H33N3O6S
chebi:75353				tricin 7-O-[sinapoyl]-glucoside		C34H34O16	InChI=1S/C34H34O16/c1-43-22-7-15(8-23(44-2)29(22)38)5-6-27(37)47-14-26-31(40)32(41)33(42)34(50-26)48-17-11-18(35)28-19(36)13-20(49-21(28)12-17)16-9-24(45-3)30(39)25(10-16)46-4/h5-13,26,31-35,38-42H,14H2,1-4H3/b6-5+/t26-,31-,32+,33-,34?/m1/s1	5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucopyranoside	XVUNCAZNCGHDHS-XICCDIAPSA-N	698.62420	COc1cc(\\C=C\\C(=O)OC[C@H]2OC(Oc3cc(O)c4c(c3)oc(cc4=O)-c3cc(OC)c(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O		chebi:35436	chebi:36087	chebi:23798		formula	C34H34O16
chebi:111803				N-[[(2R,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide		ANXKOFDVDMSSFK-YYDVJCTNSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO	489.630	C25H35N3O5S	InChI=1S/C25H35N3O5S/c1-17-10-12-20(13-11-17)34(31,32)27(6)15-23-18(2)14-28(19(3)16-29)25(30)21-8-7-9-22(26(4)5)24(21)33-23/h7-13,18-19,23,29H,14-16H2,1-6H3/t18-,19+,23-/m0/s1		chebi:35358		lincs	LSM-23216;	;formula	C25H35N3O5S
chebi:65792				diinsininol		(2R,8R,14R)-2,8-bis(3,4-dihydroxyphenyl)-5,13-dihydroxy-4-oxo-3,4-dihydro-2H,14H-8,14-methanochromeno[7,8-d][1,3]benzodioxocin-11-yl beta-D-glucopyranoside	5,7,3',4'-tetrahydroxyflavanyl-7-O-beta-glucosyl-(4beta-8;2beta-O-7)-eriodictyol	[H][C@@]1(CC(=O)c2c(O)cc3O[C@]4(C[C@]([H])(c5c(O)cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5O4)c3c2O1)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1	C36H32O16	DQBZPEAEXINSNR-QUCAXYRHSA-N	InChI=1S/C36H32O16/c37-12-27-31(45)32(46)33(47)35(50-27)48-15-7-21(42)28-16-11-36(51-25(28)8-15,14-2-4-18(39)20(41)6-14)52-26-10-23(44)30-22(43)9-24(49-34(30)29(16)26)13-1-3-17(38)19(40)5-13/h1-8,10,16,24,27,31-33,35,37-42,44-47H,9,11-12H2/t16-,24-,27-,31-,32+,33-,35-,36-/m1/s1	720.62970		chebi:22798		cas	176739-79-0;	;pmid	8786365;	;formula	C36H32O16
chebi:122459				2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-methoxy-1-oxoethyl)amino]-2-oxanyl]-N-[(2-methoxyphenyl)methyl]acetamide		380.436	COCC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CC(=O)NCC2=CC=CC=C2OC	PZSXLCWRMIJETI-YQQAZPJKSA-N	InChI=1S/C19H28N2O6/c1-25-12-19(24)21-15-8-7-14(27-17(15)11-22)9-18(23)20-10-13-5-3-4-6-16(13)26-2/h3-6,14-15,17,22H,7-12H2,1-2H3,(H,20,23)(H,21,24)/t14-,15-,17+/m0/s1	C19H28N2O6				lincs	LSM-33902;	;formula	C19H28N2O6
chebi:107903				5-[(5-methoxycarbonyl-2-methyl-3-furanyl)methoxy]-2-methyl-3-benzofurancarboxylic acid 2-methoxyethyl ester		C21H22O8	402.395	InChI=1S/C21H22O8/c1-12-14(9-18(28-12)20(22)25-4)11-27-15-5-6-17-16(10-15)19(13(2)29-17)21(23)26-8-7-24-3/h5-6,9-10H,7-8,11H2,1-4H3	CC1=C(C=C(O1)C(=O)OC)COC2=CC3=C(C=C2)OC(=C3C(=O)OCCOC)C	RWGBHQGHZATKST-UHFFFAOYSA-N				lincs	LSM-19280;	;formula	C21H22O8
chebi:34170				16alpha,17alpha-Epoxy-3,20-dioxopregn-4-en-21-yl acetate		CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C	386.482	16alpha,17alpha-Epoxy-3,20-dioxopregn-4-en-21-yl acetate	InChI=1S/C23H30O5/c1-13(24)27-12-19(26)23-20(28-23)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h10,16-18,20H,4-9,11-12H2,1-3H3/t16-,17+,18+,20-,21+,22+,23-/m1/s1	C23H30O5	QZHWBQCNOKNTPO-UIHBBMEUSA-N	16,17-Epoxydeoxycorticosterone acetate				cas	21853-83-8;	;kegg	C14651;	;formula	C23H30O5
chebi:52081				fura-2 dye		fura-2, pentapotassium salt	[K+].[K+].[K+].[K+].[K+].[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc2cc(oc2cc1N(CC([O-])=O)CC([O-])=O)C1=NCC(O1)C([O-])=O	InChI=1S/C28H27N3O14.5K/c32-23(33)11-30(12-24(34)35)16-3-1-2-4-18(16)42-5-6-43-20-7-15-8-21(27-29-10-22(45-27)28(40)41)44-19(15)9-17(20)31(13-25(36)37)14-26(38)39;;;;;/h1-4,7-9,22H,5-6,10-14H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41);;;;;/q;5*+1/p-5	C28H22K5N3O14	pentapotassium 2-(6-[bis(carboxylatomethyl)amino]-5-{[2-({2-[bis(carboxylatomethyl)amino]phenyl}oxy)ethyl]oxy}-1-benzofuran-2-yl)-4,5-dihydro-1,3-oxazole-5-carboxylate	819.97750	5-Oxazolecarboxylic acid, 2-(6-(bis(carboxymethyl)amino)-5-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)-2-benzofuranyl)-, pentapotassium salt	ZIBFFCSCYSYOAN-UHFFFAOYSA-I				formula	C28H22K5N3O14
chebi:132297				methamphetamine(1+)		150.241	methamphetamine cation	C=1(C[C@@H]([NH2+]C)C)C=CC=CC1	C10H16N	(2S)-N-methyl-1-phenylpropan-2-aminium	MYWUZJCMWCOHBA-VIFPVBQESA-O	InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/p+1/t9-/m0/s1				formula	C10H16N
chebi:62618				hydroxyacyl-CoA		hydroxyacyl-CoAs	hydroxyacyl-coenzyme A		chebi:17984		
chebi:28488		chebi:25100	chebi:10590		m-xylene		106.16500	1,3-Dimethylbenzene	m-methyltoluene	m-Xylol	m-Xylene	1,3-Dimethylbenzol	C8H10	m-dimethylbenzene	1,3-Xylene	InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3	IVSZLXZYQVIEFR-UHFFFAOYSA-N	3-xylene	meta-xylene	Cc1cccc(C)c1	1,3-xylene		chebi:27338		wikipedia	M-xylene;	;cas	108-38-3;	;kegg	C07208;	;hmdb	HMDB59810;	;gmelin	101390;	;formula	C8H10;	;um-bbd_compid	c0240;	;beilstein	605441;	;reaxys	605441;	;pmid	24389912	22360283	14755610;	;metacyc	META-XYLENE
chebi:61304				phosphoglycerate		phosphoglycerates		chebi:24347		formula	
chebi:113585				(2S,3S)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		InChI=1S/C31H39N3O4/c1-22-18-34(23(2)21-35)31(36)27-12-9-13-28(32(3)4)30(27)38-29(22)20-33(5)19-24-14-16-26(17-15-24)37-25-10-7-6-8-11-25/h6-17,22-23,29,35H,18-21H2,1-5H3/t22-,23-,29+/m0/s1	C31H39N3O4	517.660	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H](C)CO	KBWKSVZPOQKHGN-SBZVUBOMSA-N		chebi:35618		lincs	LSM-25017;	;formula	C31H39N3O4
chebi:129112				1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		IOGICXGLCRDSGV-FBDKHFTBSA-N	C41H49F3N4O5	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5=CC=C(C=C5)C(F)(F)F	InChI=1S/C41H49F3N4O5/c1-27-23-48(28(2)26-49)39(50)35-22-33(45-40(51)46-36-14-9-12-31-11-5-6-13-34(31)36)19-20-37(35)53-29(3)10-7-8-21-52-38(27)25-47(4)24-30-15-17-32(18-16-30)41(42,43)44/h5-6,9,11-20,22,27-29,38,49H,7-8,10,21,23-26H2,1-4H3,(H2,45,46,51)/t27-,28+,29-,38+/m0/s1	734.848		chebi:24995		lincs	LSM-40663;	;formula	C41H49F3N4O5
chebi:103303				LSM-14647		421.533	InChI=1S/C25H31N3O3/c1-4-8-18-11-12-20-23-22(25(31)26(2)3)19(16-29)21(15-28(20)24(18)30)27(23)14-13-17-9-6-5-7-10-17/h4-12,19,21-23,29H,13-16H2,1-3H3/t19-,21-,22+,23+/m0/s1	CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3CCC4=CC=CC=C4)CN2C1=O)CO)C(=O)N(C)C	C25H31N3O3	IMLNKYQDLHUNSC-KZKAQZJJSA-N		chebi:32877		lincs	LSM-14647;	;formula	C25H31N3O3
chebi:21494		chebi:7104	chebi:13789		N-acetoxyarylamine		C2H4NO2R	an N-acetoxyarylamine	CC(=O)ON[*]		chebi:47622		cas	71825-04-2;	;kegg	C16684;	;formula	C2H4NO2R
chebi:85021				1-octadecadienyl-2-icosatetraenoyl-sn-glycero-3-phosphoethanolamine		NCCOP(O)(=O)OC[C@@H](COC=C[*])OC([*])=O	750.0398	PE P-18:1/20:4	C43H76NO7P		chebi:17476		formula	C43H76NO7P
chebi:64166				alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp		InChI=1S/C24H42O21/c25-1-5-10(30)14(34)19(21(38)39-5)44-24-20(15(35)11(31)7(3-27)42-24)45-23-17(37)18(12(32)8(4-28)41-23)43-22-16(36)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-/m1/s1	alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man	NXPDEZAEUSDDQF-YCPSAUHXSA-N	Manalpha1->3Manalpha1->2Manalpha1->2Manalpha	alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannose	OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O	alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose	666.57770	C24H42O21		chebi:17631		pmid	22326546;	;formula	C24H42O21;	;reaxys	1416322
chebi:59259				3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxyheptyl)-alpha-D-xylo-hexp-(1->3)-beta-L-Xylp		3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxyheptyl)-alpha-D-xylo-hexopyranosyl-(1->3)-beta-L-xylopyranose	RLLUIOQFQQEFOI-MUZJKTBQSA-N	InChI=1S/C20H38O14/c1-8-20(29,13(31-3)4-12(30-2)15(26)14(25)10(23)6-21)5-9(22)19(33-8)34-17-11(24)7-32-18(28)16(17)27/h8-19,21-29H,4-7H2,1-3H3/t8-,9-,10?,11+,12?,13?,14?,15?,16+,17-,18+,19-,20-/m1/s1	COC(CC(OC)[C@@]1(O)C[C@@H](O)[C@H](O[C@@H]1C)O[C@@H]1[C@@H](O)CO[C@H](O)[C@H]1O)C(O)C(O)C(O)CO	502.50730	C20H38O14				pmid	7496145;	;formula	C20H38O14
chebi:117782				4-(dimethylamino)-N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	C34H53N5O5	ZCLFEQBFHRMJFK-XTQYNZLPSA-N	611.816	InChI=1S/C34H53N5O5/c1-25-21-39(26(2)24-40)34(42)30-20-29(36-33(41)11-9-18-37(4)5)12-13-31(30)44-27(3)10-7-8-19-43-32(25)23-38(6)22-28-14-16-35-17-15-28/h12-17,20,25-27,32,40H,7-11,18-19,21-24H2,1-6H3,(H,36,41)/t25-,26+,27-,32-/m0/s1		chebi:24995		lincs	LSM-29231;	;formula	C34H53N5O5
chebi:125091				4-[4-[(1R,5S)-3-(2-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile		C25H23N3O2S	CC1=CC=CC=C1S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N	InChI=1S/C25H23N3O2S/c1-17-4-2-3-5-24(17)31(29,30)28-15-22-25(23(16-28)27-22)21-12-10-20(11-13-21)19-8-6-18(14-26)7-9-19/h2-13,22-23,25,27H,15-16H2,1H3/t22-,23+,25?	UWQXFKLBIAIWNL-HCGNOCCLSA-N	429.536		chebi:18379		lincs	LSM-36553;	;formula	C25H23N3O2S
chebi:73734				tricosenoic acid		C23H44O2	tricosenoic acid	C23:1	23:1	tricosenoic acids		chebi:25413	chebi:59202	chebi:27283		formula	C23H44O2
chebi:118468				N-[(2R,3R,6S)-6-[2-[[(4-chloroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide		C20H24ClN5O4	OWGSILQKVGHWMO-JZXOWHBKSA-N	C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)NC2=CC=C(C=C2)Cl)CO)NC(=O)C3=NC=CN=C3	InChI=1S/C20H24ClN5O4/c21-13-1-3-14(4-2-13)25-20(29)24-8-7-15-5-6-16(18(12-27)30-15)26-19(28)17-11-22-9-10-23-17/h1-4,9-11,15-16,18,27H,5-8,12H2,(H,26,28)(H2,24,25,29)/t15-,16+,18-/m0/s1	433.889				lincs	LSM-29917;	;formula	C20H24ClN5O4
chebi:92429				4-chloro-3-(trifluoromethyl)benzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		InChI=1S/C24H14ClF3N2O3S/c25-20-11-10-16(14-19(20)24(26,27)28)22(31)32-12-3-4-13-34-23-30-29-21(33-23)18-9-5-7-15-6-1-2-8-17(15)18/h1-2,5-11,14H,12-13H2	NIOZZHKKJJBKHV-UHFFFAOYSA-N	C24H14ClF3N2O3S	502.895	C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CC(=C(C=C4)Cl)C(F)(F)F				lincs	LSM-2533;	;formula	C24H14ClF3N2O3S
chebi:65222				C8 beta-D-glucosyl N-acylsphingosine		beta-D-glucosyl-N-octanoylsphingosine	beta-D-glucosyl-N-(octanoyl)sphingosine	N-[(2S,3S,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octanamide	C32H61NO8	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC	C8 beta-D-glucosylceramide	InChI=1S/C32H61NO8/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-26(35)25(33-28(36)22-20-17-8-6-4-2)24-40-32-31(39)30(38)29(37)27(23-34)41-32/h19,21,25-27,29-32,34-35,37-39H,3-18,20,22-24H2,1-2H3,(H,33,36)/b21-19+/t25-,26+,27+,29+,30-,31+,32+/m0/s1	587.82860	LCEXEEHGNKGJES-KHEBUCLESA-N		chebi:64135	chebi:22801		reaxys	10409469;	;formula	C32H61NO8
chebi:30496				sulfur hexafluoride		sulfur hexafluoride	sulfur(6+) fluoride	Sonovue	F6S	SF6	InChI=1S/F6S/c1-7(2,3,4,5)6	hexafluoridosulfur	146.05642	FS(F)(F)(F)(F)F	sulfur(VI) fluoride	[SF6]	SFZCNBIFKDRMGX-UHFFFAOYSA-N				wikipedia	Sulfur_hexafluoride;	;molbase	971;	;kegg	D05962;	;formula	F6S;	;gmelin	2752;	;cas	2551-62-4;	;pmid	25559529	25607376	25660738	25647411	25459612;	;reaxys	7247840
chebi:129672				LSM-41223		C21H29N3OS	InChI=1S/C21H29N3OS/c1-5-7-16-8-10-17(11-9-16)20-18(12-22-6-2)24(19(20)13-25)21-23-14(3)15(4)26-21/h5,7-11,18-20,22,25H,6,12-13H2,1-4H3/t18-,19+,20+/m1/s1	371.541	CCNC[C@@H]1[C@@H]([C@@H](N1C2=NC(=C(S2)C)C)CO)C3=CC=C(C=C3)C=CC	ZUCKCDUXKGXNBA-AABGKKOBSA-N				lincs	LSM-41223;	;formula	C21H29N3OS
chebi:97475				N-[(4R,7R,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C27H43N3O4/c1-6-9-26(31)28-22-12-13-24-23(14-22)27(32)29(4)17-25(33-5)19(2)15-30(20(3)18-34-24)16-21-10-7-8-11-21/h12-14,19-21,25H,6-11,15-18H2,1-5H3,(H,28,31)/t19-,20-,25+/m1/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C	C27H43N3O4	473.649	VSOIFNIWZGPCNV-FHAGJXEFSA-N		chebi:24995		lincs	LSM-8854;	;formula	C27H43N3O4
chebi:30494				oxygen difluoride		Difluorine monoxide	oxygen difluoride	[OF2]	OF2	InChI=1S/F2O/c1-3-2	UJMWVICAENGCRF-UHFFFAOYSA-N	F2O	FOF	Fluorine monoxide	difluoridooxygen	53.99621				cas	7783-41-7;	;gmelin	1054;	;formula	F2O;	;molbase	972
chebi:133837				Yanuthone I		InChI=1S/C17H24O6/c1-10(4-3-5-11(2)16(21)22)6-7-17-13(19)8-12(9-18)14(20)15(17)23-17/h6,8,11,14-15,18,20H,3-5,7,9H2,1-2H3,(H,21,22)/b10-6+/t11?,14-,15-,17+/m1/s1	CC(CCC\\C(\\C)=C\\C[C@]12C(C=C([C@H]([C@H]1O2)O)CO)=O)C(O)=O	AKKLRAIOYFECEG-BQPVOTJVSA-N	C17H24O6	324.370		chebi:133075		formula	C17H24O6
chebi:63582				1-palmitoylglycerol 3-phosphate(2-)		2-hydroxy-3-(phosphonatooxy)propyl hexadecanoate	InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/p-2	408.46660	2-hydroxy-3-(phosphonatooxy)propyl palmitate	YNDYKPRNFWPPFU-UHFFFAOYSA-L	CCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])([O-])=O	C19H37O7P	1-palmitoylglycerol 3-phosphate		chebi:62643		formula	C19H37O7P
chebi:95663				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		InChI=1S/C29H32F3N3O6S/c1-18-15-35(19(2)17-36)28(37)25-12-21(20-7-5-8-22(11-20)29(30,31)32)14-33-27(25)41-26(18)16-34(3)42(38,39)24-10-6-9-23(13-24)40-4/h5-14,18-19,26,36H,15-17H2,1-4H3/t18-,19+,26-/m0/s1	C29H32F3N3O6S	FBFURHXPUDEEJT-ANSQWYIGSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)C(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)[C@H](C)CO	607.643				lincs	LSM-7042;	;formula	C29H32F3N3O6S
chebi:107681				1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3,4-dioxo-1-cyclobutenyl]-4-piperidinecarboxylic acid ethyl ester		InChI=1S/C20H22N2O6/c1-2-26-20(25)12-5-7-22(8-6-12)17-16(18(23)19(17)24)21-13-3-4-14-15(11-13)28-10-9-27-14/h3-4,11-12,21H,2,5-10H2,1H3	BTOLKHRZPAZCLH-UHFFFAOYSA-N	CCOC(=O)C1CCN(CC1)C2=C(C(=O)C2=O)NC3=CC4=C(C=C3)OCCO4	C20H22N2O6	386.399				lincs	LSM-19060;	;formula	C20H22N2O6
chebi:73051				3-hydroxydecanoylcarnitine		InChI=1S/C17H33NO5/c1-5-6-7-8-9-10-14(19)13-17(22)23-15(18(2,3)4)11-12-16(20)21/h14-15,19H,5-13H2,1-4H3	XZARHVHXYGIXLB-UHFFFAOYSA-N	CCCCCCCC(O)CC(=O)OC(CCC([O-])=O)[N+](C)(C)C	C17H33NO5	4-[(3-hydroxydecanoyl)oxy]-4-(trimethylazaniumyl)butanoate	331.44760	4-[(3-hydroxydecanoyl)oxy]-4-(trimethylammonio)butanoate		chebi:33308	chebi:17387		pmid	23315938;	;formula	C17H33NO5
chebi:62384				DDM-838		C47H75N5O8	CCCCCCCCCCCCCCCCC\\C=C/C(=O)NCCCCC(NC(=O)C1(C)COC(=N1)c1ccccc1O)C(=O)OC(C)CC(=O)NC1CCCCNC1=O	didehydroxymycobactin-838	838.12710	4-oxo-4-[(2-oxoazepan-3-yl)amino]butan-2-yl N(2)-{[2-(2-hydroxyphenyl)-4-methyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}-N(6)-[(2Z)-icos-2-enoyl]lysinate	DDM 838	didehydroxymycobactin 838	JLBSVDZUWJLOCF-GTWSWNCMSA-N	InChI=1S/C47H75N5O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-41(54)48-32-25-24-29-39(45(57)60-36(2)34-42(55)50-38-28-23-26-33-49-43(38)56)51-46(58)47(3)35-59-44(52-47)37-27-21-22-30-40(37)53/h20-22,27,30-31,36,38-39,53H,4-19,23-26,28-29,32-35H2,1-3H3,(H,48,54)(H,49,56)(H,50,55)(H,51,58)/b31-20-		chebi:33308	chebi:24995	chebi:29347		pmid	15723809	14739458;	;formula	C47H75N5O8
chebi:81183				2-Polyprenyl-6-methoxy-1,4-benzoquinone		274.35480	C17H22O3		chebi:26255		kegg	C17560;	;formula	C17H22O3
chebi:4838				Erysotrine		313.392	C19H23NO3	WXVSPYOOFCCEII-KXBFYZLASA-N	CO[C@@H]1C[C@]23N(CC=C2C=C1)CCc1cc(OC)c(OC)cc31	InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/t15-,19-/m0/s1	Erysotrine				cas	27740-43-8;	;kegg	C09423;	;knapsack	C00001851	C00027353;	;formula	C19H23NO3
chebi:51601				2-dodecylresorufin		C24H31NO3	381.50780	CCCCCCCCCCCCc1cc2nc3ccc(O)cc3oc2cc1=O	2-dodecyl-7-hydroxy-3H-phenoxazin-3-one	InChI=1S/C24H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-18-15-21-24(17-22(18)27)28-23-16-19(26)13-14-20(23)25-21/h13-17,26H,2-12H2,1H3	QWLSXSQLURFPHW-UHFFFAOYSA-N				formula	C24H31NO3
chebi:3882				Coriamyrtin		C15H18O5	278.301	Coriamyrtin	BWWDLKVKPVKBGJ-TWMZOSGRSA-N	CC(=C)[C@@H]1[C@@H]2C[C@@]3(C)[C@@]4(CO4)[C@@H]4O[C@@H]4[C@@]3(O)[C@H]1C(=O)O2	InChI=1S/C15H18O5/c1-6(2)8-7-4-13(3)14(5-18-14)10-11(20-10)15(13,17)9(8)12(16)19-7/h7-11,17H,1,4-5H2,2-3H3/t7-,8+,9+,10+,11-,13-,14+,15-/m0/s1		chebi:37581		cas	2571-86-0;	;kegg	C09379;	;knapsack	C00003238;	;formula	C15H18O5
chebi:50162				motexafin gadolinium hydrate		InChI=1S/C48H66N5O10.2C2H4O2.Gd.H2O/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40;2*1-2(3)4;;/h27-32,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);;1H2/q-1;;;+3;/p-2/b39-27-,40-28-,41-27-,42-28-,45-31-,46-32-,49-31+,49-43+,50-32+,50-44+;;;;	PCI-0120	1166.41866	[H]O[H].CCc1c(CC)c2C=C3C(CCCO)=C(C)C4=[N]3[Gd]356(OC(C)=O)(OC(C)=O)[N](=CC7=[N]3C(=Cc1n25)C(CCCO)=C7C)c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc1[N]6=C4	C52H74GdN5O15	bis(acetato-O)(9,10-diethyl-20,21-bis(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)-4,15-dimethyl-8,11-imino-3,6:16,13-dinitrilo-1,18-benzodiazacycloeicosine-5,14-dipropanolato-N(1),N(18),N(23),N(24),N(25))gadolinium hydrate	KHDBHVDCUGRVLA-IOYKFIIZSA-L	bis(acetato-kappaO){3,3'-[4,5-diethyl-16,17-bis{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.1(3,6).1(8,11).0(14,19)]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene-9,24-diyl-kappa(5)N(13),N(20),N(25),N(26),N(27)]dipropan-1-olato}gadolinium--water (1/1)				cas	156436-89-4;	;formula	C52H74GdN5O15
chebi:28482		chebi:26497	chebi:8722		quinidine sulfate		quinidine sulfate anhydrous	2C20H24N2O2.H2O4S	quinidine sulfate				cas	50-54-4;	;formula	2C20H24N2O2.H2O4S
chebi:128889				1-[[(2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		InChI=1S/C27H38N4O5/c1-18-15-31(19(2)17-32)26(33)14-20-13-22(29(3)4)9-12-24(20)36-25(18)16-30(5)27(34)28-21-7-10-23(35-6)11-8-21/h7-13,18-19,25,32H,14-17H2,1-6H3,(H,28,34)/t18-,19+,25+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO	ATOUFFMQMQIITO-WYEJZRMESA-N	C27H38N4O5	498.615				lincs	LSM-40441;	;formula	C27H38N4O5
chebi:6926				Microhelenin A		InChI=1S/C15H18O4/c1-7-3-10-9(8(2)14(17)19-10)5-15-6-18-11(13(7)15)4-12(15)16/h7,9-11,13H,2-6H2,1H3/t7-,9-,10-,11-,13-,15+/m1/s1	Microhelenin A	C15H18O4	UAYKGHBWLFRCCG-CBPBZNKLSA-N	262.302	C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@]23CO[C@H](CC2=O)[C@@H]13				cas	61490-63-9;	;kegg	C09508;	;knapsack	C00003329;	;formula	C15H18O4
chebi:55354				7-chlorotryptophan		7-chloro-DL-tryptophan	238.67000	DMQFGLHRDFQKNR-UHFFFAOYSA-N	7-chlorotryptophan	InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)	C11H11ClN2O2	NC(Cc1c[nH]c2c(Cl)cccc12)C(O)=O		chebi:83925		cas	153-97-9;	;beilstein	17409;	;formula	C11H11ClN2O2
chebi:123969				4-chloro-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		582.154	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CNC	C28H40ClN3O6S	InChI=1S/C28H40ClN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20-,21-,27-/m1/s1	WPSSTONNMATWEF-NUFXCCFXSA-N		chebi:24995		lincs	LSM-35411;	;formula	C28H40ClN3O6S
chebi:59109				4,5,6-trimethyl-3-pentadecylcatechol		3,4,5-trimethyl-6-pentadecylbenzene-1,2-diol	CCCCCCCCCCCCCCCc1c(C)c(C)c(C)c(O)c1O	InChI=1S/C24H42O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(3)19(2)21(4)23(25)24(22)26/h25-26H,5-18H2,1-4H3	4,5,6-tri-Me-PDC	3,4,5-trimethyl-6-pentadecylcatechol	LDSXBSAASMZCGN-UHFFFAOYSA-N	362.58910	C24H42O2				cas	16273-19-1;	;beilstein	3062782;	;pmid	3742608;	;formula	C24H42O2
chebi:128052				(3R,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C31H45Cl2N3O4	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC(=C(C=C3)Cl)Cl	594.614	InChI=1S/C31H45Cl2N3O4/c1-21-17-36(22(2)20-37)31(38)26-16-25(34(4)5)11-13-29(26)40-23(3)9-7-8-14-39-30(21)19-35(6)18-24-10-12-27(32)28(33)15-24/h10-13,15-16,21-23,30,37H,7-9,14,17-20H2,1-6H3/t21-,22+,23+,30+/m0/s1	HDXBPNDJZFTSGZ-JONNCTARSA-N		chebi:24995		lincs	LSM-39608;	;formula	C31H45Cl2N3O4
chebi:70320				ipomotaoside C		SUNFNBPOXNNWGR-RQSNGXSLSA-N	CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]3[C@H]4O)[C@H](OC(=O)CCCCCCCCC)[C@@H]2O)[C@H](OC(=O)\\C=C\\c2ccccc2)[C@@H]1O	InChI=1S/C71H116O21/c1-8-11-14-16-18-19-23-27-34-41-52(72)86-61-47(5)83-70(66(58(61)78)89-55(75)45-44-50-37-31-29-32-38-50)90-62-48(6)84-71(67(59(62)79)88-54(74)43-36-26-21-17-15-12-9-2)91-63-49(7)82-68-60(80)64(63)87-53(73)42-35-28-24-20-22-25-33-40-51(39-30-13-10-3)85-69-65(92-68)57(77)56(76)46(4)81-69/h29,31-32,37-38,44-49,51,56-71,76-80H,8-28,30,33-36,39-43H2,1-7H3/b45-44+/t46-,47+,48+,49+,51+,56+,57+,58-,59-,60-,61+,62+,63+,64+,65-,66-,67-,68+,69+,70+,71+/m1/s1	1305.66810	(S)-jalapinolic acid 11-O-(2-O-trans-cinnamoyl)-[(4-O-n-dodecanoyl)]-alpha-L-rhamnopyranosyl-(1->4)-O-(2-O-n-decanoyl)-alpha-L-rhamnopyranosyl-(1->4)-O-alpha-L-rhamnopyranosyl-(1->2)-O-beta-D-fucopyranoside 1,3'' ester	C71H116O21		chebi:87659	chebi:87658	chebi:36087	chebi:63944		reaxys	21071418;	;formula	C71H116O21;	;pmid	20961090
chebi:78875				1-(alk-1-enyl)-2-acylglycero-3-phosphoinositol(1-)		OC1C(O)C(O)C(OP([O-])(=O)OCC(COC=C[*])OC([*])=O)C(O)C1O	C12H18O12PR2		chebi:78876		formula	C12H18O12PR2
chebi:79034				monacolin J		Monacolin J	C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1	320.42320	InChI=1S/C19H28O4/c1-11-7-13-4-3-12(2)16(19(13)17(21)8-11)6-5-15-9-14(20)10-18(22)23-15/h3-4,7,11-12,14-17,19-21H,5-6,8-10H2,1-2H3/t11-,12-,14+,15+,16-,17-,19-/m0/s1	Antibiotic MB 530A	ZDFOBOYQVYMVCW-IRUSZSJRSA-N	Lovastatin diol lactone	monacolin J lactone	C19H28O4	(4R,6R)-4-hydroxy-6-{2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}tetrahydro-2H-pyran-2-one		chebi:18946	chebi:75885	chebi:35681		wikipedia	Monacolin_J;	;formula	C19H28O4;	;cas	79952-42-4;	;pmid	21495633	3839227	2276983	20648024	2708134;	;knapsack	C00018632;	;reaxys	4758897
chebi:79461				2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile		CQJMTOOEWQBWPO-NTEUORMPSA-N	COc1ccc(cc1)C(\\C#N)=C\\c1cccc(Cl)c1	C16H12ClNO	269.72600	InChI=1S/C16H12ClNO/c1-19-16-7-5-13(6-8-16)14(11-18)9-12-3-2-4-15(17)10-12/h2-10H,1H3/b14-9+				kegg	C14936;	;formula	C16H12ClNO
chebi:108933				N-(4-methoxyphenyl)-2-[[6-[(4-methylphenyl)sulfonylamino]-4-oxo-1H-pyrimidin-2-yl]thio]acetamide		460.530	C20H20N4O5S2	NUGRGXXRCSYGGA-UHFFFAOYSA-N	InChI=1S/C20H20N4O5S2/c1-13-3-9-16(10-4-13)31(27,28)24-17-11-18(25)23-20(22-17)30-12-19(26)21-14-5-7-15(29-2)8-6-14/h3-11H,12H2,1-2H3,(H,21,26)(H2,22,23,24,25)	CC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=O)N=C(N2)SCC(=O)NC3=CC=C(C=C3)OC		chebi:35358		lincs	LSM-20331;	;formula	C20H20N4O5S2
chebi:99942				(2S,3S,4S)-1-(benzenesulfonyl)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		408.515	C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)S(=O)(=O)C4=CC=CC=C4)CO	C23H24N2O3S	InChI=1S/C23H24N2O3S/c24-15-21-23(19-13-11-18(12-14-19)17-7-3-1-4-8-17)22(16-26)25(21)29(27,28)20-9-5-2-6-10-20/h2,5-7,9-14,21-23,26H,1,3-4,8,16H2/t21-,22-,23+/m1/s1	POAXSVANNSAIAV-ZLNRFVROSA-N				lincs	LSM-11321;	;formula	C23H24N2O3S
chebi:83712				(R)-hexaconazole		InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3/t14-/m0/s1	CCCC[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl	STMIIPIFODONDC-AWEZNQCLSA-N	C14H17Cl2N3O	(2R)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol	314.21000		chebi:83711		pmid	19142910	22309697	23335346	22730115	24206830	22278909	24027055	15825196;	;formula	C14H17Cl2N3O
chebi:67692				(+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-benzoyloxy-5,6-epoxylathyr-12-en-15-ol-14-one		InChI=1S/C27H34O5/c1-15-13-19-18(25(19,3)4)11-12-26(5)23(32-26)20-21(16(2)14-27(20,30)22(15)28)31-24(29)17-9-7-6-8-10-17/h6-10,13,16,18-21,23,30H,11-12,14H2,1-5H3/b15-13+/t16-,18-,19+,20+,21-,23+,26+,27+/m0/s1	438.55590	C[C@H]1C[C@@]2(O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\\C=C(C)\\C2=O)C3(C)C)[C@H]1OC(=O)c1ccccc1	DUFROUYQIBXFJS-WMBVEYRISA-N	C27H34O5	(1aR,1bR,2S,3S,4aR,6E,7aR,8aS,10aR)-4a-hydroxy-3,6,8,8,10a-pentamethyl-5-oxo-1b,2,3,4,4a,5,7a,8,8a,9,10,10a-dodecahydro-1aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-2-yl benzoate		chebi:32955	chebi:36054		reaxys	21556524;	;formula	C27H34O5;	;pmid	21534583
chebi:92851				5-[[2-fluoro-4-(trifluoromethyl)anilino]methyl]-8-quinolinol		C1=CC2=C(C=CC(=C2N=C1)O)CNC3=C(C=C(C=C3)C(F)(F)F)F	336.284	AYMCOCULSANHRE-UHFFFAOYSA-N	C17H12F4N2O	InChI=1S/C17H12F4N2O/c18-13-8-11(17(19,20)21)4-5-14(13)23-9-10-3-6-15(24)16-12(10)2-1-7-22-16/h1-8,23-24H,9H2				lincs	LSM-3078;	;formula	C17H12F4N2O
chebi:10087				Yamogenin 3-O-neohesperidoside		InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25-,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@H](C)CO1	HDXIQHTUNGFJIC-SFYWSABLSA-N	C39H62O12	Yamogenin 3-O-neohesperidoside	722.904				cas	110996-52-6;	;kegg	C08919;	;knapsack	C00003598;	;formula	C39H62O12
chebi:132965				(S)-fluazifop-butyl		butyl (S)-2-{4-[5-(trifluoromethyl)-2-pyridyloxy]phenoxy}propionate	C19H20F3NO4	InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m0/s1	butyl (2S)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate	butyl (2S)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate	383.362	C1(=CC=C(N=C1)OC2=CC=C(C=C2)O[C@H](C(OCCCC)=O)C)C(F)(F)F	VAIZTNZGPYBOGF-ZDUSSCGKSA-N		chebi:132963		pmid	26735732	21487707;	;formula	C19H20F3NO4
chebi:112470				4,4,4-trifluoro-N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C20H32F3N5O4/c1-14-10-27(15(2)12-29)19(31)5-4-8-28-16(9-24-25-28)13-32-17(14)11-26(3)18(30)6-7-20(21,22)23/h9,14-15,17,29H,4-8,10-13H2,1-3H3/t14-,15-,17+/m0/s1	SUQCROIYCBRRRP-YQQAZPJKSA-N	463.495	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CO	C20H32F3N5O4		chebi:24995		lincs	LSM-23882;	;formula	C20H32F3N5O4
chebi:34162				16(R)-HETE		(all-Z)-16(R)-hydroxy-5,8,11,14-eicosatetraenoic acid	CCCC[C@@H](O)\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O	(16R,5Z,8Z,11Z,14Z)-16-hydroxy-5,8,11,14-eicosatetraenoic acid	(5Z,8Z,11Z,14Z)-(16R)-16-Hydroxyeicosa-5,8,11,14-tetraenoic acid	C20H32O3	(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoic acid	(all-cis)-16(R)-hydroxy-5,8,11,14-eicosatetraenoic acid	JEKNPVYFNMZRJG-STHMYGMFSA-N	320.46628	16(R)-hydroxy-all-cis-5,8,11,14-eicosatetraenoic acid	(5Z,8Z,11Z,14Z,16R)-16-hydroxyeicosa-5,8,11,14-tetraenoic acid	InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14-/t19-/m1/s1	16(R)-hydroxyeicosa-5(Z),8(Z),11(Z),14(Z)-tetraenoic acid	16(R)-HETE	(5Z,8Z,11Z,14Z)-(16R)-16-Hydroxyicosa-5,8,11,14-tetraenoic acid		chebi:63994		kegg	C14778;	;reaxys	9287647;	;pmid	11126912	14552765;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03060069
chebi:102176				N-[(1S,3R,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		509.502	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC5=C(C=CC(=C5)F)F	MRHMXTIRULDPKA-ZHRNDHIYSA-N	InChI=1S/C27H25F2N3O5/c28-17-3-5-22(29)16(8-17)13-31-25(34)11-19-10-21-20-9-18(32-27(35)15-2-1-7-30-12-15)4-6-23(20)37-26(21)24(14-33)36-19/h1-9,12,19,21,24,26,33H,10-11,13-14H2,(H,31,34)(H,32,35)/t19-,21+,24+,26-/m1/s1	C27H25F2N3O5				lincs	LSM-13534;	;formula	C27H25F2N3O5
chebi:741548				ethylmalonic acid		C5H8O4	1,1-propanedicarboxylic acid	InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)	132.11460	ethylpropanedioic acid	2-ethylmalonic acid	alpha-carboxybutyric acid	CCC(C(O)=O)C(O)=O	UKFXDFUAPNAMPJ-UHFFFAOYSA-N		chebi:35692		cas	516-05-2	601-75-2;	;hmdb	HMDB00622;	;pmid	22133302	20187168	23161776	6860317;	;formula	C5H8O4;	;reaxys	774334
chebi:42219		chebi:42214	chebi:38073		digitoxigenin		Thevetigenin	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2	Evonogenin	XZTUSOXSLKTKJQ-CESUGQOBSA-N	374.51366	Echujetin	3beta,14-dihydroxy-5beta-card-20(22)-enolide	InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1	Cerberigenin	C23H34O4		chebi:36836		wikipedia	Digitoxigenin;	;cas	143-62-4;	;pdbechem	DTX;	;formula	374.51366	C23H34O4;	;lipid_maps_instance	LMST01120001;	;beilstein	95448;	;pmid	10438974
chebi:34850				milrinone lactate		Primacor	301.29730	VWUPWEAFIOQCGF-UHFFFAOYSA-N	C15H15N3O4	[H+].CC(O)C([O-])=O.Cc1[nH]c(=O)c(cc1-c1ccncc1)C#N	Milrinone lactate	InChI=1S/C12H9N3O.C3H6O3/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8;1-2(4)3(5)6/h2-6H,1H3,(H,15,16);2,4H,1H3,(H,5,6)				cas	100286-97-3;	;drugbank	DB00235;	;kegg	D02085	C13595;	;formula	C15H15N3O4
chebi:112703				N'-[5-(phenylmethyl)-4,5-dihydrothiazol-2-yl]hexanehydrazide		C16H23N3OS	UEYAQMAUEDKHPQ-UHFFFAOYSA-N	CCCCCC(=O)NNC1=NCC(S1)CC2=CC=CC=C2	InChI=1S/C16H23N3OS/c1-2-3-5-10-15(20)18-19-16-17-12-14(21-16)11-13-8-6-4-7-9-13/h4,6-9,14H,2-3,5,10-12H2,1H3,(H,17,19)(H,18,20)	305.440				lincs	LSM-24113;	;formula	C16H23N3OS
chebi:126801				(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-2-(2-pyridinylmethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C28H37N5O3	491.626	InChI=1S/C28H37N5O3/c1-4-12-30-27(35)32-14-10-28(11-15-32)19-33(17-20-7-5-6-13-29-20)24(18-34)26-25(28)22-9-8-21(36-3)16-23(22)31(26)2/h5-9,13,16,24,34H,4,10-12,14-15,17-19H2,1-3H3,(H,30,35)/t24-/m0/s1	CCCNC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CC=CC=N5	GCFGKWSXVSFDQR-DEOSSOPVSA-N				lincs	LSM-38364;	;formula	C28H37N5O3
chebi:72418				lysophosphatidylserine 24:1(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	C30H57NO9P	606.7517	Lyso-PS(24:1)	LPS(24:1)	lysophosphatidylserine(24:1)	LPS 24:1		chebi:68497		formula	C30H57NO9P
chebi:92049				2-[[(4-tert-butylphenyl)-oxomethyl]amino]-4-chlorobenzoic acid		InChI=1S/C18H18ClNO3/c1-18(2,3)12-6-4-11(5-7-12)16(21)20-15-10-13(19)8-9-14(15)17(22)23/h4-10H,1-3H3,(H,20,21)(H,22,23)	C18H18ClNO3	MDPKOGIGDWVDDL-UHFFFAOYSA-N	331.794	CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)Cl)C(=O)O		chebi:22702		lincs	LSM-2033;	;formula	C18H18ClNO3
chebi:67012				L-dopa(1-)		InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/p-1/t6-/m0/s1	(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate	L-dopa carboxylate	WTDRDQBEARUVNC-LURJTMIESA-M	N[C@@H](Cc1ccc(O)c(O)c1)C([O-])=O	C9H10NO4	196.18000		chebi:59814		formula	C9H10NO4
chebi:60109				3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate		[H]C(=C([H])C1=CC=C[C@@H](O)[C@H]1O)C([O-])=O	C9H9O4	3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate anion	3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoate	181.16540	InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/t7-,9+/m1/s1	AEUBLTTWYCDTGM-APPZFPTMSA-M		chebi:36059		formula	C9H9O4
chebi:131933				(-)-DCA-CL(1-)		(-)-dehydrodiconiferyl acid aldehyde(1-)	369.346	InChI=1S/C20H18O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-10,14,19,22H,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m1/s1	C20H17O7	(-)-dehydrodiconiferyl acid ketone	WJCNWNKOLJMKJE-WARYXCEBSA-M	(2E)-3-[(2R,3R)-3-formyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate	C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2C=O)C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O		chebi:35757		metacyc	CPD-17078;	;formula	C20H17O7;	;pmid	26362985
chebi:15483		chebi:11811	chebi:20040	chebi:11810	chebi:1521		3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA		CC(C)=CCCC(O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C32H52N7O20P3S	3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA	979.77774	InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t19-,24-,25-,26+,30-,32?/m1/s1	ATTJZXQHBIJXLV-AWVQIHIZSA-N	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(carboxymethyl)-3-hydroxy-7-methyloct-6-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:24333		kegg	C04675;	;formula	C32H52N7O20P3S
chebi:16134		chebi:13406	chebi:7434	chebi:44269	chebi:44284	chebi:13405	chebi:44404	chebi:13407	chebi:13771	chebi:22533		ammonia		H3N	InChI=1S/H3N/h1H3	ammonia	amoniaco	[NH3]	azane	R-717	NH3	Ammoniak	QGZKDVFQNNGYKY-UHFFFAOYSA-N	ammoniac	Ammonia	17.03056	AMMONIA	[H]N([H])[H]	spirit of hartshorn				wikipedia	Ammonia;	;molbase	930;	;pdbechem	NH3;	;kegg	D02916	C00014;	;formula	H3N;	;cas	7664-41-7;	;metacyc	AMMONIA;	;knapsack	C00007267;	;pmid	22290316	15092448	22560242	18670398	17737668	17025297	17439666	110589	22443779	15554424	11139349	16050680	22150211	16348008	22130175	11783653	14663195	22342082	22100291	11540049	16664306	22385337	22081570	16614889	16349403	16008360	22002069	22088435	15094021	11746427	17569513	15969015	16842901	22240068	13753780;	;beilstein	3587154;	;hmdb	HMDB00051;	;gmelin	79;	;reaxys	3587154
chebi:20556				5-carboxymethylaminoethyluridine		5-carboxymethylaminoethyluridine		chebi:27242		formula	
chebi:107073				3-nitro-N-(6-quinoxalinylmethylideneamino)benzamide		C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NN=CC2=CC3=NC=CN=C3C=C2	InChI=1S/C16H11N5O3/c22-16(12-2-1-3-13(9-12)21(23)24)20-19-10-11-4-5-14-15(8-11)18-7-6-17-14/h1-10H,(H,20,22)	321.291	APZQDLAYYOUJQS-UHFFFAOYSA-N	C16H11N5O3				lincs	LSM-18427;	;formula	C16H11N5O3
chebi:114079				3-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		WIHAZNHSVPJONK-BVFVYWQFSA-N	505.582	InChI=1S/C29H32FN3O4/c1-18-8-10-21(11-9-18)23-13-25-27(31-14-23)37-26(19(2)15-33(29(25)36)20(3)17-34)16-32(4)28(35)22-6-5-7-24(30)12-22/h5-14,19-20,26,34H,15-17H2,1-4H3/t19-,20+,26-/m1/s1	C29H32FN3O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO				lincs	LSM-25511;	;formula	C29H32FN3O4
chebi:118385				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		395.452	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3	C22H25N3O4	OQCXBRWJDZLXCP-NMLACTOBSA-N	InChI=1S/C22H25N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-11,13,15,18-20,26H,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18+,19-,20+/m1/s1		chebi:25529		lincs	LSM-29834;	;formula	C22H25N3O4
chebi:76543				(3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(R)-3-hydroxy-(9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA	DMYSJGJJPTXMAW-JJKILJMSSA-N	(3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-coenzyme A	C45H74N7O18P3S	InChI=1S/C45H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,31-34,38-40,44,53,56-57H,4-7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b9-8-,12-11-,15-14-,18-17-/t33-,34-,38-,39-,40+,44-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosa-9,12,15,18-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(R)-3-hydroxy-(9Z,12Z,15Z,18Z)-tetracosatetraenoyl-coenzyme A	1126.09100		chebi:15456	chebi:51006	chebi:20060	chebi:61910		formula	C45H74N7O18P3S
chebi:111487				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		InChI=1S/C30H34N4O6/c1-19-14-34(20(2)17-35)30(37)24-13-23(32-29(36)22-8-10-31-11-9-22)5-7-25(24)40-28(19)16-33(3)15-21-4-6-26-27(12-21)39-18-38-26/h4-13,19-20,28,35H,14-18H2,1-3H3,(H,32,36)/t19-,20+,28-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	VPWIZKHQYUSQSD-NKQBKRSGSA-N	C30H34N4O6	546.615				lincs	LSM-22943;	;formula	C30H34N4O6
chebi:83962				NVP-BHS345		InChI=1S/C25H20N6O/c1-25(2,14-26)18-5-7-19(8-6-18)31-23-20-10-16(17-11-27-15-28-12-17)4-9-21(20)29-13-22(23)30(3)24(31)32/h4-13,15H,1-3H3	420.46590	C25H20N6O	Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cncnc1	WFCPNAZSGVZANE-UHFFFAOYSA-N	2-methyl-2-{4-[3-methyl-2-oxo-8-(pyrimidin-5-yl)-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl]phenyl}propanenitrile		chebi:18379		formula	C25H20N6O
chebi:112492				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester		509.598	C27H35N5O5	WIMCLPXWPPGBKL-RLSLOFABSA-N	InChI=1S/C27H35N5O5/c1-19-15-31(20(2)17-33)26(34)12-7-13-32-22(14-28-29-32)18-36-25(19)16-30(3)27(35)37-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,14,19-20,25,33H,7,12-13,15-18H2,1-3H3/t19-,20-,25-/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)[C@@H](C)CO		chebi:24995		lincs	LSM-23904;	;formula	C27H35N5O5
chebi:125911				(6R,7R,8R)-8-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		452.568	CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4C	C25H28N2O4S	InChI=1S/C25H28N2O4S/c1-3-4-5-9-19-11-13-20(14-12-19)25-21-15-26(16-24(29)27(21)22(25)17-28)32(30,31)23-10-7-6-8-18(23)2/h6-8,10-14,21-22,25,28H,3-4,15-17H2,1-2H3/t21-,22-,25+/m0/s1	YGJZTJCUYCBWQH-WRALFONMSA-N				lincs	LSM-37478;	;formula	C25H28N2O4S
chebi:3679				Chromolaenide		C22H28O7	404.454	FOCCASNSHDSZLN-CGZYOCHMSA-N	InChI=1S/C22H28O7/c1-12-6-7-17(27-16(5)24)14(3)11-19-20(15(4)22(26)29-19)18(10-12)28-21(25)13(2)8-9-23/h6,8,11,17-20,23H,4,7,9-10H2,1-3,5H3/b12-6+,13-8+,14-11-/t17-,18+,19+,20+/m0/s1	Chromolaenide	CC(=O)O[C@H]1C\\C=C(C)\\C[C@@H](OC(=O)C(\\C)=C\\CO)[C@@H]2[C@H](OC(=O)C2=C)\\C=C1\\C		chebi:73011		cas	66148-25-2;	;kegg	C09361;	;knapsack	C00003231;	;formula	C22H28O7
chebi:109050				N'-[(2-nitrophenyl)-oxomethyl]-2-pyridinecarbohydrazide		PIBAUNUWYKCFCJ-UHFFFAOYSA-N	286.243	InChI=1S/C13H10N4O4/c18-12(9-5-1-2-7-11(9)17(20)21)15-16-13(19)10-6-3-4-8-14-10/h1-8H,(H,15,18)(H,16,19)	C1=CC=C(C(=C1)C(=O)NNC(=O)C2=CC=CC=N2)[N+](=O)[O-]	C13H10N4O4		chebi:26420	chebi:33859		lincs	LSM-20448;	;formula	C13H10N4O4
chebi:101386				2-[(3R,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester		InChI=1S/C12H21NO5/c1-16-12(15)4-9-2-3-10-11(18-9)7-17-6-8(14)5-13-10/h8-11,13-14H,2-7H2,1H3/t8-,9+,10-,11+/m1/s1	COC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2)O	FKMAUGDURCCEJG-YTWAJWBKSA-N	259.299	C12H21NO5				lincs	LSM-12749;	;formula	C12H21NO5
chebi:88636				PC(22:5(7Z,10Z,13Z,16Z,19Z)/P-16:0)		PC(22:5/16:0)	PC(22:5n3/16:0)	InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,38,41,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,29-27-,41-38-	Phosphatidylcholine(38:5)	792.121	NJQMYYBEWKAWBA-QROROJFCSA-N	Phosphatidylcholine(22:5n3/16:0)	Lecithin	C(C(COC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)O/C=C\\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	GPCho(38:5)	PC(38:5)	Phosphatidylcholine(22:5w3/16:0)	GPCho(22:5n3/16:0)	Phosphatidylcholine(22:5/16:0)	1-Docosapentaenoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine	[2-({3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(1Z)-hexadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	GPCho(22:5/16:0)	PC(22:5w3/16:0)	GPCho(22:5w3/16:0)	C46H82NO7P	PC aa C38:5		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08718;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO7P;	;pmid	24023812
chebi:132449				wax ester 36:1		*C(O*)=O	wax ester(36:1)	WE(36:1)	534.9398	C36H70O2		chebi:10036		formula	C36H70O2
chebi:46565				4-(2-AMINOETHYL)BENZENESULFONAMIDE		C8H12N2O2S	InChI=1S/C8H12N2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)	[H]N([H])C([H])([H])C([H])([H])c1c([H])c([H])c(c([H])c1[H])S(=O)(=O)N([H])[H]	200.25916	4-(2-aminoethyl)benzenesulfonamide	4-(2-AMINOETHYL)BENZENESULFONAMIDE	FXNSVEQMUYPYJS-UHFFFAOYSA-N		chebi:35358		lincs	LSM-6551;	;pdbechem	ZYX;	;formula	C8H12N2O2S
chebi:61646				fluoroacetyl-CoA		S-fluoroacetyl-coenzyme A	827.56100	MXORLDKQFQCTLP-GRFIIANRSA-N	fluoroacetyl-coenzyme A	C23H37FN7O17P3S	InChI=1S/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t12-,16-,17-,18+,22-/m1/s1	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CF	3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(fluoroacetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)		chebi:62048		cas	485-13-2;	;reaxys	78214;	;metacyc	CPD-12716;	;formula	C23H37FN7O17P3S;	;pmid	5721459	5646050	17288493
chebi:10211				alpha-Aminoadipoyl-S-acyl enzyme		C6H10NO3SR	Aminoadip.-S	N[C@@H](CCCC(=O)S[*])C(O)=O	alpha-Aminoadipoyl-S-acyl enzyme				kegg	C05535;	;formula	C6H10NO3SR
chebi:107673				1-(3,5-dimethyl-1-pyrazolyl)-3-[2-(4-methoxyphenyl)-1-indolyl]-2-propanol		C23H25N3O2	375.464	CC1=CC(=NN1CC(CN2C3=CC=CC=C3C=C2C4=CC=C(C=C4)OC)O)C	InChI=1S/C23H25N3O2/c1-16-12-17(2)26(24-16)15-20(27)14-25-22-7-5-4-6-19(22)13-23(25)18-8-10-21(28-3)11-9-18/h4-13,20,27H,14-15H2,1-3H3	RFTKCCULWRMXMX-UHFFFAOYSA-N				lincs	LSM-19052;	;formula	C23H25N3O2
chebi:83448				metribuzin-diketo		InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)	4-amino-6-tert-butyl-1,2,4-triazine-3,5(2H,4H)-dione	C7H12N4O2	CC(C)(C)c1n[nH]c(=O)n(N)c1=O	AHBXXEZLRFCZSF-UHFFFAOYSA-N	184.19580		chebi:46640		cas	56507-37-0;	;reaxys	4441906;	;formula	C7H12N4O2;	;pmid	16893770
chebi:103059				N-[(2R,4aR,12aR)-2-[2-[(1,3-dimethyl-4-pyrazolyl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		CC1=NN(C=C1NC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC4=C(C=C(C=C4)NC(=O)C5CCOCC5)C(=O)N3C)C	525.598	KFDLRFOLOVMTJG-CKUXNOBLSA-N	C27H35N5O6	InChI=1S/C27H35N5O6/c1-16-21(14-31(2)30-16)29-25(33)13-19-5-6-22-24(38-19)15-37-23-7-4-18(12-20(23)27(35)32(22)3)28-26(34)17-8-10-36-11-9-17/h4,7,12,14,17,19,22,24H,5-6,8-11,13,15H2,1-3H3,(H,28,34)(H,29,33)/t19-,22-,24+/m1/s1				lincs	LSM-14405;	;formula	C27H35N5O6
chebi:18218		chebi:19409	chebi:11462		2'-hydroxybiphenyl-2-sulfinate		C1(=CC=CC=C1O)C2=CC=CC=C2S([O-])=O	2'-hydroxybiphenyl-2-sulfinate	233.265	2'-hydroxy-[1,1'-biphenyl]-2-sulfinate	HPKSNFTYZHYEKV-UHFFFAOYSA-M	C12H9O3S	InChI=1S/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)/p-1				beilstein	8843408;	;um-bbd_compid	c0060;	;formula	C12H9O3S
chebi:30841		chebi:5813	chebi:39999	chebi:20083		3-hydroxypyruvic acid		C3H4O4	OCC(=O)C(O)=O	104.06146	3-Hydroxypyruvic acid	3-HYDROXYPYRUVIC ACID	Hydroxypyruvic acid	InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)	3-hydroxy-2-oxopropanoic acid	HHDDCCUIIUWNGJ-UHFFFAOYSA-N		chebi:35910	chebi:35969		wikipedia	Hydroxypyruvic_acid;	;beilstein	1721079;	;pdbechem	3PY;	;kegg	C00168;	;hmdb	HMDB01352;	;formula	C3H4O4;	;cas	1113-60-6;	;drugbank	DB02951;	;pmid	13564115	13798280	13328834	13522577	20989501	13163046	13522578;	;knapsack	C00007563;	;reaxys	1721079
chebi:17153		chebi:45052	chebi:8468	chebi:14898	chebi:41359	chebi:26281		propanal		Propanal	propionaldehyde	n-Propionaldehyde	Propanaldehyde	Propylic aldehyde	Propionaldehyde	InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3	C2H5CHO	Propylaldehyde	n-Propanal	Propyl aldehyde	Methylacetaldehyde	1-Propanal	Aldehyde propionique	NBBJYMSMWIIQGU-UHFFFAOYSA-N	[H]C(=O)CC	Propional	Propaldehyde	1-propanal	Propionic aldehyde	C3H6O	58.07910		chebi:26282	chebi:73359		pmid	21568340	20097366;	;wikipedia	Propanal;	;pdbechem	CBG;	;kegg	C00479;	;hmdb	HMDB03366;	;formula	C3H6O;	;um-bbd_compid	c0207;	;cas	123-38-6;	;reaxys	506010;	;metacyc	CPD-665
chebi:66794				pyripyropene I		625.70590	BEQWYQUVYKTZHJ-FRXPNXMYSA-N	CCC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(=O)CC)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)[C@H]21)-c1cccnc1)OC(=O)CC	(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-4-[(propanoyloxy)methyl]-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,6-diyl dipropanoate	InChI=1S/C34H43NO10/c1-7-25(36)41-18-33(5)22-16-24(44-27(38)9-3)34(6)30(32(22,4)13-12-23(33)43-26(37)8-2)29(39)28-21(45-34)15-20(42-31(28)40)19-11-10-14-35-17-19/h10-11,14-15,17,22-24,29-30,39H,7-9,12-13,16,18H2,1-6H3/t22-,23+,24+,29+,30-,32+,33+,34-/m1/s1	C34H43NO10		chebi:33308		pmid	7622436;	;formula	C34H43NO10;	;reaxys	7327101
chebi:121607				1-[2-[2-(2,3-dihydro-1H-inden-5-yloxy)ethoxy]ethyl]-1,2,4-triazole		C1CC2=C(C1)C=C(C=C2)OCCOCCN3C=NC=N3	YRSGXVHTUIVZIX-UHFFFAOYSA-N	273.331	C15H19N3O2	InChI=1S/C15H19N3O2/c1-2-13-4-5-15(10-14(13)3-1)20-9-8-19-7-6-18-12-16-11-17-18/h4-5,10-12H,1-3,6-9H2				lincs	LSM-33050;	;formula	C15H19N3O2
chebi:64771		chebi:75114	chebi:58598		1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)		C10H17O12PR	(2R)-3-acyloxy-2-hydroxypropyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	1-acyl-LPI(1-)	1-acyl-sn-glycero-3-phospho-(1D-myo-inositol)	1-acyl-sn-phosphatidyl-1D-myo-inositol(1-)	1-acyl-sn-glycero-3-phospho-1D-myo-inositol	O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O		chebi:78232	chebi:68498		formula	C10H17O12PR
chebi:124671				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C23H36N4O5/c1-16-14-27(17(2)15-28)23(30)19-12-18(4-5-20(19)32-21(16)13-24-3)25-22(29)6-7-26-8-10-31-11-9-26/h4-5,12,16-17,21,24,28H,6-11,13-15H2,1-3H3,(H,25,29)/t16-,17-,21+/m0/s1	SRNCQLLCPQDCIA-XGHQBKJUSA-N	448.557	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CNC)[C@@H](C)CO	C23H36N4O5				lincs	LSM-36113;	;formula	C23H36N4O5
chebi:74932				SureCN668028		InChI=1S/C10H9NO3/c1-14-9-4-2-3-8(10(12)13)7(9)5-6-11/h2-4H,5H2,1H3,(H,12,13)	C10H9NO3	GVJMTMMPLOGKCG-UHFFFAOYSA-N	2-(cyanomethyl)-3-methoxybenzoic acid	191.18340	COc1cccc(C(O)=O)c1CC#N		chebi:18379	chebi:25238	chebi:35618		reaxys	14502141;	;formula	C10H9NO3
chebi:882				2,3-Dihydroxy-3-methylpentanoate		InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)	PDGXJDXVGMHUIR-UHFFFAOYSA-N	2,3-Dihydroxy-3-methylvalerate	C6H12O4	148.157	2,3-Dihydroxy-3-methylpentanoate	CCC(C)(O)C(O)C(O)=O		chebi:24654		kegg	C04104;	;formula	C6H12O4
chebi:21650				N-acyl-L-glutamic acid		N-acyl-L-glutamic acid		chebi:48927		formula	
chebi:113112				4,5-dimethoxy-2,3-dihydroinden-1-one		XQODIRIVQXQUFN-UHFFFAOYSA-N	COC1=C(C2=C(C=C1)C(=O)CC2)OC	C11H12O3	InChI=1S/C11H12O3/c1-13-10-6-4-7-8(11(10)14-2)3-5-9(7)12/h4,6H,3,5H2,1-2H3	192.212		chebi:24789		lincs	LSM-24522;	;formula	C11H12O3
chebi:39665				N-\{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]ethyl\}acetamide		InChI=1S/C20H26N6O2S/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)	N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]ethyl}acetamide	[H]N([H])c1nc(N([H])[H])c(-c2c([H])c([H])c3SC(C(=O)N(c3c2[H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c(n1)C([H])([H])C([H])([H])[H]	C20H26N6O2S	414.52568	RMEVNJZCKDVVND-UHFFFAOYSA-N	N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE				pdbechem	1IG;	;formula	C20H26N6O2S
chebi:120011				LSM-31454		OUNRAWGIKYOXGG-UHFFFAOYSA-O	InChI=1S/C11H15N5/c1-8-2-4-16(5-3-8)11-9-10(13-6-12-9)14-7-15-11/h6-8H,2-5H2,1H3,(H,12,13,14,15)/p+1	CC1CCN(CC1)C2=[NH+]C=NC3=C2NC=N3	C11H16N5	218.279		chebi:35666		lincs	LSM-31454;	;formula	C11H16N5
chebi:52480				sulfonylimidate		[*]O\\C(S([*])(=O)=O)=N/[*]	sulfonylimidates	CNO3SR3	106.08100		chebi:52479		formula	CNO3SR3
chebi:60810				secobarbital (1-)		2,4,6-trioxo-5-(pentan-2-yl)-5-(prop-2-en-1-yl)tetrahydro-2H-pyrimidin-1-ide	secobarbital anion				formula	
chebi:37038				purine ribonucleoside 5'-diphosphate		purine ribonucleoside 5'-diphosphates		chebi:37075	chebi:26396		formula	
chebi:132515				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc-diphosphodolichol(2-)		alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc-diphosphodolichol	0.0	(C5H8)n.C66H112N2O42P2	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc(PP-Dol)(2-)		chebi:57570	chebi:61942		metacyc	CPD-5164;	;formula	(C5H8)n.C66H112N2O42P2
chebi:31784				loteprednol etabonate		DMKSVUSAATWOCU-HROMYWEYSA-N	InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1	466.95144	chloromethyl 17alpha-[(ethoxycarbonyl)oxy]-11beta-hydroxy-3-oxoandrosta-1,4-diene-17beta-carboxylate	[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(=O)OCC)C(=O)OCCl	C24H31ClO7		chebi:50850	chebi:77166		cas	82034-46-6;	;drugbank	DB00873;	;kegg	D01689;	;beilstein	5461012;	;formula	C24H31ClO7
chebi:97897				N-[(2R,4aS,12aS)-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclohexanecarboxamide		CEZHWMAQWNYMAY-BUALBWRZSA-N	537.623	InChI=1S/C30H36FN3O5/c1-34-25-13-12-22(16-28(35)32-17-20-9-5-6-10-24(20)31)39-27(25)18-38-26-14-11-21(15-23(26)30(34)37)33-29(36)19-7-3-2-4-8-19/h5-6,9-11,14-15,19,22,25,27H,2-4,7-8,12-13,16-18H2,1H3,(H,32,35)(H,33,36)/t22-,25+,27-/m1/s1	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCCCC4)CC(=O)NCC5=CC=CC=C5F	C30H36FN3O5				lincs	LSM-9276;	;formula	C30H36FN3O5
chebi:29914				diiodine pentaoxide		O=I(=O)OI(=O)=O	BIZCJSDBWZTASZ-UHFFFAOYSA-N	InChI=1S/I2O5/c3-1(4)7-2(5)6	Iodine pentoxide	333.80594	mu-oxido-bis(dioxidoiodine)	I2O5	O2IOIO2				cas	12029-98-0;	;formula	I2O5
chebi:50493				dithiosulfuric acid		H2O2S3	sulfurodithioic acid				formula	H2O2S3
chebi:105436				2-[(6-chloro-2-oxo-4-propyl-1-benzopyran-7-yl)oxy]-N,N-dimethylacetamide		CCCC1=CC(=O)OC2=CC(=C(C=C12)Cl)OCC(=O)N(C)C	InChI=1S/C16H18ClNO4/c1-4-5-10-6-16(20)22-13-8-14(12(17)7-11(10)13)21-9-15(19)18(2)3/h6-8H,4-5,9H2,1-3H3	KNWZHZRCAOCXMF-UHFFFAOYSA-N	C16H18ClNO4	323.772				lincs	LSM-16799;	;formula	C16H18ClNO4
chebi:84622				(Rp)-cAMPS		Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2CO[P@](S)(=O)O[C@H]2[C@H]1O	InChI=1S/C10H12N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(19-10)1-18-21(17,22)20-7/h2-4,6-7,10,16H,1H2,(H,17,22)(H2,11,12,13)/t4-,6-,7-,10-,21-/m1/s1	345.27200	(Rp)-adenosine-3',5'-cyclic monophosphorothioate	adenosine-3',5'-cyclic monophosphorothioate, Rp-isomer	Rp-cAMPS	(2R,4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-7-hydroxy-2-sulfanyltetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one	C10H12N5O5PS	SMPNJFHAPJOHPP-PUHOFUEYSA-N				reaxys	8162948;	;formula	C10H12N5O5PS;	;pmid	24605759	25027811
chebi:126335				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		InChI=1S/C30H36F3N5O5/c1-17-13-38(18(2)16-39)28(40)24-12-23(34-29(41)35-27-19(3)36-43-20(27)4)10-11-25(24)42-26(17)15-37(5)14-21-6-8-22(9-7-21)30(31,32)33/h6-12,17-18,26,39H,13-16H2,1-5H3,(H2,34,35,41)/t17-,18+,26+/m1/s1	C30H36F3N5O5	603.634	SUHQAMSFJCSMJM-ZENTWMBTSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-37901;	;formula	C30H36F3N5O5
chebi:41728				(S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclobutylmethanediamine)		2,5-BIS{[4-(N-CYCLOBUTYLDIAMINOMETHYL)PHENYL]}FURAN	[H]N([H])[C@@]([H])(N([H])C1([H])C([H])([H])C([H])([H])C1([H])[H])c1c([H])c([H])c(c([H])c1[H])-c1oc(c([H])c1[H])-c1c([H])c([H])c(c([H])c1[H])[C@]([H])(N([H])[H])N([H])C1([H])C([H])([H])C([H])([H])C1([H])[H]	InChI=1S/C26H32N4O/c27-25(29-21-3-1-4-21)19-11-7-17(8-12-19)23-15-16-24(31-23)18-9-13-20(14-10-18)26(28)30-22-5-2-6-22/h7-16,21-22,25-26,29-30H,1-6,27-28H2/t25-,26+	PSIYSVRPSISUSW-WMPKNSHKSA-N	416.55864	(S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclobutylmethanediamine)	C26H32N4O				pdbechem	D34;	;formula	C26H32N4O
chebi:109202				N-[3-(methylthio)-1,2,4-thiadiazol-5-yl]-2-phenylacetamide		InChI=1S/C11H11N3OS2/c1-16-11-13-10(17-14-11)12-9(15)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13,14,15)	FKPXPIKZDFLVLQ-UHFFFAOYSA-N	C11H11N3OS2	265.357	CSC1=NSC(=N1)NC(=O)CC2=CC=CC=C2		chebi:22160		lincs	LSM-20599;	;formula	C11H11N3OS2
chebi:34804				Kitasamycin tartrate		C35H57NO13(R1)(R2).C4H6O6	O[C@H]([C@@H](O)C(O)=O)C(O)=O.CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\\C=C\\C=C\\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O[*])[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)O[*]	Kitasamycin tartrate				cas	37280-56-1;	;kegg	D02000	C13500;	;formula	C35H57NO13(R1)(R2).C4H6O6
chebi:131570				3'-L-methionyl-AMP		3'-O-L-methionyladenosine 5'-(dihydrogen phosphate)	InChI=1S/C15H23N6O8PS/c1-31-3-2-7(16)15(23)29-11-8(4-27-30(24,25)26)28-14(10(11)22)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22H,2-4,16H2,1H3,(H2,17,18,19)(H2,24,25,26)/t7-,8+,10+,11+,14+/m0/s1	NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CCSC)N)=O)[C@H]3O	478.419	QTJGZHBCXHRMIV-TWBCTODHSA-N	C15H23N6O8PS	3'-O-methionyl-AMP	3'-O-L-methionyl-AMP	3'-O-L-methionyladenosine 5'-monophosphate	3'-methionyl-AMP		chebi:37096	chebi:46874		formula	C15H23N6O8PS
chebi:62883				IWR-1-exo		InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16-,17+,20+,21-	4-[(3aR,4R,7S,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide	ZGSXEXBYLJIOGF-BTYSMDAFSA-N	409.43670	C25H19N3O3	[H][C@@]12[C@@H]3C[C@@H](C=C3)[C@]1([H])C(=O)N(C2=O)c1ccc(cc1)C(=O)Nc1cccc2cccnc12		chebi:35356		patent	WO2009155001;	;pmid	19410457	19125156	19759537;	;formula	C25H19N3O3;	;reaxys	19908762
chebi:33176				octogen		296.15544	tetramethylenetetranitramine	HMX	C4H8N8O8	1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane	UZGLIIJVICEWHF-UHFFFAOYSA-N	cyclotetramethylene tetranitramine	octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine	octogen	[O-][N+](=O)N1CN(CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O	1,3,5,7-tetranitro-1,3,5,7-tetraazocane	1,3,5,7-tetranitro-1,3,5,7-tetrazocane	InChI=1S/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2				cas	2691-41-0;	;beilstein	361386;	;wikipedia	HMX;	;pmid	20188417	20012743	21087822;	;formula	C4H8N8O8
chebi:86022				(9R,10S)-9(10)-EpOME		C18H32O3	(9R,10S)-(12Z)-9,10-Epoxyoctadecenoic acid	CCCCC\\C=C/C[C@@H]1O[C@@H]1CCCCCCCC(O)=O	8-{(2R,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoic acid	InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/t16-,17+/m0/s1	296.44490	9R,10S-EpOME	FBUKMFOXMZRGRB-SQGUUQMOSA-N	9R,10S-epoxy-12Z-octadecenoic acid		chebi:34494		kegg	C14825;	;reaxys	23112750;	;formula	C18H32O3;	;lipid_maps_instance	LMFA02000283
chebi:35421				lithocholic acid sulfate		C24H40O6S	3alpha-sulfooxy-5beta-cholan-24-oic acid	sulfolithocholic acid	AXDXVEYHEODSPN-HVATVPOCSA-N	[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O	456.63680	lithocholic acid 3-sulfate	(3alpha,5beta)-3-(sulfooxy)cholan-24-oic acid	InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1		chebi:16158		cas	34669-57-3;	;formula	C24H40O6S
chebi:114059				N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@@H](C)CO	C27H32N4O5S	LQAOJDLPUWWIJF-RLSLOFABSA-N	524.634	InChI=1S/C27H32N4O5S/c1-19-15-31(20(2)17-32)37(34,35)26-10-9-22(23-13-28-18-29-14-23)12-24(26)36-25(19)16-30(3)27(33)11-21-7-5-4-6-8-21/h4-10,12-14,18-20,25,32H,11,15-17H2,1-3H3/t19-,20-,25-/m0/s1				lincs	LSM-25491;	;formula	C27H32N4O5S
chebi:88684				LysoPC(22:1(13Z))		Lysophosphatidylcholine(22:1w9/0:0)	LPC(22:1)	LPC(22:1/0:0)	1-Erucoyl-glycero-3-phosphocholine	577.775	LysoPC(22:1n9/0:0)	InChI=1S/C30H60NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h12-13,29,32H,5-11,14-28H2,1-4H3/b13-12-/t29-/m1/s1	LyPC(22:1)	PAFOXYLFALKPOE-BKAVPCLVSA-N	C([C@](COC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)([H])O)OP([O-])(=O)OCC[N+](C)(C)C	C30H60NO7P	LyPC(22:1w9/0:0)	LyPC(22:1n9/0:0)	LysoPC(22:1/0:0)	Lysophosphatidylcholine(22:1/0:0)	LPC(22:1n9/0:0)	LysoPC(22:1w9/0:0)	Lysophosphatidylcholine(22:1n9/0:0)	LyPC(22:1/0:0)	Lysophosphatidylcholine(22:1)	(2-{[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium	LysoPC(22:1)	LPC(22:1w9/0:0)		chebi:60479		wikipedia	Lecithin;	;hmdb	HMDB10399;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C30H60NO7P;	;pmid	18953024
chebi:18372		chebi:28069	chebi:12201	chebi:19455	chebi:1002	chebi:20684	chebi:11509		7,8-dihydroneopterin 3'-triphosphate		Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O	DGGUVLXVLHAAGT-XINAWCOVSA-N	InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1	6-[(1S,2R)-1,2-Dihydroxy-3-triphosphooxypropyl]-7,8-dihydropterin	495.17052	7,8-Dihydroneopterin 3'-triphosphate	2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphate	C9H16N5O13P3	(2R,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl tetrahydrogen triphosphate	7,8-dihydroneopterin 3'-triphosphate	6-(L-erythro-1,2-dihydroxy-3-triphosphooxypropyl)-7,8-dihydropterin	6-(L-erythro-1,2-Dihydroxypropyl 3-triphosphate)-7,8-dihydropterin				kegg	C04895;	;knapsack	C00007510;	;formula	C9H16N5O13P3
chebi:87491				(2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylate		(2R,3E)-5-oxopent-3-ene-1,2,5-tricarboxylate	InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b2-1+/t4-/m0/s1	(3E,5R)-5-carboxy-2-oxohept-3-enedioate	C8H5O7	(3E,5R)-2-oxo-5-(carboxymethyl)-3-hexenedioate	213.12270	[O-]C(=O)C[C@H](\\C=C\\C(=O)C([O-])=O)C([O-])=O	WHGVLEMQINVDLH-QPHDTYRISA-K		chebi:27092		formula	C8H5O7
chebi:48155				tetrahydrofurancarboxylic acid		tetrahydrofurancarboxylic acids		chebi:25384		formula	
chebi:115902				N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C25H33N3O4/c1-17-14-27(3)18(2)16-32-22-13-20(26-24(29)19-9-7-6-8-10-19)11-12-21(22)25(30)28(4)15-23(17)31-5/h6-13,17-18,23H,14-16H2,1-5H3,(H,26,29)/t17-,18-,23+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C	439.548	C25H33N3O4	BBNOXYVHIXNILT-IUKKYPGJSA-N		chebi:24995		lincs	LSM-27359;	;formula	C25H33N3O4
chebi:123115				diaveridine		LDBTVAXGKYIFHO-UHFFFAOYSA-N	5-(3,4-Dimethoxy-benzyl)-pyrimidine-2,4-diamine	5-(3,4-dimethoxybenzyl)pyrimidine-2,4-diamine	2,4-Diamino-5-(3,4-dimethoxybenzyl)pyrimidine	diaveridinum	C13H16N4O2	260.29170	diaveridine	5-((3,4-Dimethoxyphenyl)methyl)-2,4-pyrimidinediamine	diaveridina	Diaveridin	2,4-Diamino-5-veratrylpyrimidine	COc1ccc(Cc2cnc(N)nc2N)cc1OC	InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)				beilstein	0258464;	;kegg	D03771;	;formula	C13H16N4O2;	;cas	5355-16-8;	;patent	US2624732	US3341541;	;pmid	24999617	3377143	4982548	21781790	8911701	2327254;	;reaxys	258464
chebi:117270				(1S,2R)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]anilino]-oxomethyl]-1-cyclohexanecarboxylic acid		430.519	BLKPOIYAWPEWFU-MOPGFXCFSA-N	C22H26N2O5S	CC1=CC(=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)C	InChI=1S/C22H26N2O5S/c1-14-7-12-20(15(2)13-14)24-30(28,29)17-10-8-16(9-11-17)23-21(25)18-5-3-4-6-19(18)22(26)27/h7-13,18-19,24H,3-6H2,1-2H3,(H,23,25)(H,26,27)/t18-,19+/m1/s1		chebi:35358		lincs	LSM-28719;	;formula	C22H26N2O5S
chebi:126167				(6S,7S,8R)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C18H21BrN2O3/c19-13-6-4-11(5-7-13)17-14-8-20(18(24)12-2-1-3-12)9-16(23)21(14)15(17)10-22/h4-7,12,14-15,17,22H,1-3,8-10H2/t14-,15+,17+/m1/s1	393.275	UUBPIIFPPMSEHX-VYDXJSESSA-N	C18H21BrN2O3	C1CC(C1)C(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br				lincs	LSM-37734;	;formula	C18H21BrN2O3
chebi:103607				N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)C	InChI=1S/C27H43N5O6S/c1-19-14-32(20(2)17-33)27(34)23-13-22(29-39(35,36)26-16-31(6)18-28-26)10-11-24(23)38-21(3)9-7-8-12-37-25(19)15-30(4)5/h10-11,13,16,18-21,25,29,33H,7-9,12,14-15,17H2,1-6H3/t19-,20+,21-,25-/m1/s1	ULMVXXWMSACXHE-FBROZUCGSA-N	C27H43N5O6S	565.727		chebi:24995		lincs	LSM-14951;	;formula	C27H43N5O6S
chebi:105131				2-(4-chloro-2-methylphenoxy)-6-(4-fluorophenyl)-3-pyridinecarbonitrile		C19H12ClFN2O	MGZAAXJGZDYWMW-UHFFFAOYSA-N	338.763	CC1=C(C=CC(=C1)Cl)OC2=C(C=CC(=N2)C3=CC=C(C=C3)F)C#N	InChI=1S/C19H12ClFN2O/c1-12-10-15(20)5-9-18(12)24-19-14(11-22)4-8-17(23-19)13-2-6-16(21)7-3-13/h2-10H,1H3				lincs	LSM-16494;	;formula	C19H12ClFN2O
chebi:32381				dec-9-enoic acid		9-decenoic acid	dec-9-enoic acid	caproleic acid	Delta(9)-decenoic acid	OC(=O)CCCCCCCC=C	170.24872	KHAVLLBUVKBTBG-UHFFFAOYSA-N	InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)	C10H18O2		chebi:36003		beilstein	1756396;	;formula	C10H18O2;	;lipid_maps_instance	LMFA01030033;	;cas	14436-32-9;	;pmid	4300983	17582140;	;reaxys	1756396
chebi:2161				6-(3,3-dimethylallyl)chrysin		C20H18O4	InChI=1S/C20H18O4/c1-12(2)8-9-14-15(21)10-18-19(20(14)23)16(22)11-17(24-18)13-6-4-3-5-7-13/h3-8,10-11,21,23H,9H2,1-2H3	CC(C)=CCc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1	SIXNWJHCSFYZBN-UHFFFAOYSA-N	6-prenylchrysin	322.35450	6-(3,3-DMA)chrysin	5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2-phenyl-4H-1-benzopyran-4-one		chebi:52267		kegg	C11324;	;reaxys	1295021;	;formula	C20H18O4
chebi:3636				chloroprocaine		InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3	270.75500	2-chloroprocaine	4-amino-2-chlorobenzoic acid 2-(diethylamino)ethyl ester	cloroprocaina	2-(diethylamino)ethyl 4-amino-2-chlorobenzoate	chloroprocainum	Chloroprocaine	C13H19ClN2O2	VDANGULDQQJODZ-UHFFFAOYSA-N	CCN(CC)CCOC(=O)c1ccc(N)cc1Cl	chloroprocain	chloroprocaine		chebi:36054		wikipedia	Chloroprocaine;	;cas	133-16-4;	;kegg	D07678	C07877;	;formula	C13H19ClN2O2;	;beilstein	2808071;	;drugbank	DB01161
chebi:79276				1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine		GWFNYULHWQKAID-HHHXNRCGSA-N	CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)=O	(2R)-2-[(4-carboxybutanoyl)oxy]-3-(hexadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	InChI=1S/C29H58NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-36-25-27(39-29(33)21-19-20-28(31)32)26-38-40(34,35)37-24-22-30(2,3)4/h27H,5-26H2,1-4H3,(H-,31,32,34,35)/t27-/m1/s1	C29H58NO9P	1-palmityl-2-glutaryl-sn-glycero-3-phosphocholine	595.74590		chebi:36702		reaxys	9679289;	;formula	C29H58NO9P
chebi:116424				5,7-dimethylpyrimido[4,5-e][1,2,4]triazine-6,8-dione		193.163	C7H7N5O2	InChI=1S/C7H7N5O2/c1-11-5-4(10-9-3-8-5)6(13)12(2)7(11)14/h3H,1-2H3	LGLSGALYZJZNIG-UHFFFAOYSA-N	CN1C2=C(C(=O)N(C1=O)C)N=NC=N2				lincs	LSM-27878;	;formula	C7H7N5O2
chebi:73792		chebi:75136		1-arachidonoyl-sn-glycerol 3-phosphate		1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate	C23H39O7P	458.52530	LPA(20:4(5Z,8Z,11Z,14Z)/0:0)	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OC[C@@H](O)COP(O)(O)=O	1-arachidonoyl LPA	1-arachidonoyl lysophosphatidic acid	PA(20:4(5Z,8Z,11Z,14Z)/0:0)	XBFQFMCUPHZKTI-NZRYSPDRSA-N	1-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphate	1-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphate	lysophosphatidic acid (20:4(5Z,8Z,11Z,14Z)/0:0)	PA(20:4/0:0)	InChI=1S/C23H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h6-7,9-10,12-13,15-16,22,24H,2-5,8,11,14,17-21H2,1H3,(H2,26,27,28)/b7-6-,10-9-,13-12-,16-15-/t22-/m1/s1	(2R)-2-hydroxy-3-(phosphonooxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate		chebi:16975		reaxys	19466851;	;formula	458.52530	C23H39O7P;	;lipid_maps_instance	LMGP10050013
chebi:34433				4-PIOL		InChI=1S/C8H12N2O2/c11-8-5-7(12-10-8)6-1-3-9-4-2-6/h5-6,9H,1-4H2,(H,10,11)	4-PIOL	168.193	YYOYGSTYWVHCJR-UHFFFAOYSA-N	5-(4-Piperidyl)isoxazol-3-ol	O=c1cc(o[nH]1)C1CCNCC1	C8H12N2O2				cas	132033-91-1;	;kegg	C13710;	;formula	C8H12N2O2
chebi:32549				epsilon-carotene		536.87264	QABFXOMOOYWZLZ-JLTXGRSLSA-N	C40H56	epsilon,epsilon-carotene	InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-28,37-38H,15-16,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+	CC(\\C=C\\C=C(C)\\C=C\\C1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CCCC1(C)C				beilstein	2067410;	;kegg	C16276;	;knapsack	C00022813;	;formula	C40H56
chebi:123887				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		484.611	InChI=1S/C22H36N4O6S/c1-14(2)23-22(29)24-18-7-8-19-17(9-18)10-21(28)26(16(4)13-27)11-15(3)20(32-19)12-25(5)33(6,30)31/h7-9,14-16,20,27H,10-13H2,1-6H3,(H2,23,24,29)/t15-,16+,20+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	IDOMJCFPTXQKSJ-GUXCAODWSA-N	C22H36N4O6S		chebi:35618		lincs	LSM-35329;	;formula	C22H36N4O6S
chebi:3985				Cyathin A3		C20H30O3	Cyathin A3	318.451	InChI=1S/C20H30O3/c1-12(2)14-5-6-19(3)7-8-20(4)15(18(14)19)10-16(22)13(11-21)9-17(20)23/h9,12,15-16,21-22H,5-8,10-11H2,1-4H3/t15-,16-,19-,20-/m1/s1	RGROGZCBGZBCAG-XNFNUYLZSA-N	CC(C)C1=C2[C@H]3C[C@@H](O)C(CO)=CC(=O)[C@]3(C)CC[C@@]2(C)CC1				cas	38598-35-5;	;kegg	C09079;	;knapsack	C00003419;	;formula	C20H30O3
chebi:113151				2-[2-[(3-chloro-1-benzothiophen-2-yl)-oxomethyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetic acid ethyl ester		C20H16ClN3O5S3	CCOC(=O)CN1C2=C(C=C(C=C2)S(=O)(=O)N)SC1=NC(=O)C3=C(C4=CC=CC=C4S3)Cl	510.010	InChI=1S/C20H16ClN3O5S3/c1-2-29-16(25)10-24-13-8-7-11(32(22,27)28)9-15(13)31-20(24)23-19(26)18-17(21)12-5-3-4-6-14(12)30-18/h3-9H,2,10H2,1H3,(H2,22,27,28)	PFUIZHAZQWAOBU-UHFFFAOYSA-N		chebi:46874		lincs	LSM-24562;	;formula	C20H16ClN3O5S3
chebi:63780				(S,S)-traseolide		258.39840	InChI=1S/C18H26O/c1-10(2)17-12(4)18(6,7)16-8-11(3)14(13(5)19)9-15(16)17/h8-10,12,17H,1-7H3/t12-,17-/m0/s1	1-[(2S,3S)-1,1,2,6-tetramethyl-3-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]ethanone	traseolide	C18H26O	CC(C)[C@H]1[C@H](C)C(C)(C)c2cc(C)c(cc12)C(C)=O	(2S,3S)-traseolide	IMRYETFJNLKUHK-SJCJKPOMSA-N		chebi:63781		pmid	10525411;	;formula	C18H26O;	;reaxys	9333409
chebi:128596				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide		InChI=1S/C31H39N3O9S2/c1-21-18-34(22(2)20-35)31(36)17-23-16-24(32-44(37,38)27-11-7-25(41-4)8-12-27)6-15-29(23)43-30(21)19-33(3)45(39,40)28-13-9-26(42-5)10-14-28/h6-16,21-22,30,32,35H,17-20H2,1-5H3/t21-,22+,30-/m1/s1	661.789	C31H39N3O9S2	RFGPXVMTNFVDAR-VDZJOXJSSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO		chebi:35358		lincs	LSM-40150;	;formula	C31H39N3O9S2
chebi:117956				3-chloro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]benzenesulfonamide		C21H24ClN5O4S	KSHGYKMGUCEKKM-LKUPVBHCSA-N	C1C[C@@H]([C@H](O[C@H]1CCN2C=C(N=N2)C3=CC=CC=N3)CO)NS(=O)(=O)C4=CC(=CC=C4)Cl	InChI=1S/C21H24ClN5O4S/c22-15-4-3-5-17(12-15)32(29,30)25-19-8-7-16(31-21(19)14-28)9-11-27-13-20(24-26-27)18-6-1-2-10-23-18/h1-6,10,12-13,16,19,21,25,28H,7-9,11,14H2/t16-,19+,21-/m1/s1	477.966				lincs	LSM-29405;	;formula	C21H24ClN5O4S
chebi:73483				grixazone B(2-)		grixazone B dianion	C18H13N3O7S	grixazone B	1-{[(2R)-2-acetamido-2-carboxylatoethyl]sulfanyl}-2-amino-3-oxo-3H-phenoxazine-8-carboxylate	InChI=1S/C18H15N3O7S/c1-7(22)20-10(18(26)27)6-29-16-14(19)11(23)5-13-15(16)21-9-4-8(17(24)25)2-3-12(9)28-13/h2-5,10H,6,19H2,1H3,(H,20,22)(H,24,25)(H,26,27)/p-2/t10-/m0/s1	KUPQDUIOULXTJZ-JTQLQIEISA-L	CC(=O)N[C@@H](CSc1c(N)c(=O)cc2oc3ccc(cc3nc12)C([O-])=O)C([O-])=O	415.37700		chebi:59814		metacyc	CPD-14875;	;formula	C18H13N3O7S;	;pmid	17003031
chebi:69191				Ibu-epidemethoxylyngbyastatin 3		IIRHRPDTNGFOSK-ONMSWCRESA-N	983.24380	C51H82N8O11	CCC[C@H]1NC(=O)[C@H](C)N(C)C(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC(=O)[C@@H](OC(=O)[C@H]1C)[C@@H](C)CC	InChI=1S/C51H82N8O11/c1-17-22-36-32(8)49(68)70-42(31(7)18-2)47(66)53-27-39(60)57(14)37(25-29(3)4)45(64)52-28-40(61)59(16)41(30(5)6)48(67)58(15)38(26-35-23-20-19-21-24-35)46(65)54-33(9)43(62)51(11,12)50(69)56(13)34(10)44(63)55-36/h19-21,23-24,29-34,36-38,41-42H,17-18,22,25-28H2,1-16H3,(H,52,64)(H,53,66)(H,54,65)(H,55,63)/t31-,32-,33-,34-,36+,37-,38-,41-,42-/m0/s1		chebi:35213		pmid	21806012;	;formula	C51H82N8O11
chebi:108469				2-[[3-[4-(dimethylamino)phenyl]-4,5-dihydroisoxazol-5-yl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one		C19H19N3O4S	InChI=1S/C19H19N3O4S/c1-21(2)14-9-7-13(8-10-14)17-11-15(26-20-17)12-22-19(23)16-5-3-4-6-18(16)27(22,24)25/h3-10,15H,11-12H2,1-2H3	MKWLRSLXLQYTGJ-UHFFFAOYSA-N	CN(C)C1=CC=C(C=C1)C2=NOC(C2)CN3C(=O)C4=CC=CC=C4S3(=O)=O	385.439				lincs	LSM-19845;	;formula	C19H19N3O4S
chebi:41059		chebi:41057	chebi:39071		bisindolylmaleimide III		NCCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12	C23H20N4O2	3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione	bis-(III) indolyl-maleimide	InChI=1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)	APYXQTXFRIDSGE-UHFFFAOYSA-N	384.43066		chebi:55417		beilstein	10489041;	;drugbank	DB07457;	;pdbechem	BI3;	;formula	C23H20N4O2	384.43066
chebi:87137				dihydrocaffeoyl-CoA(4-)		3-(3,4-dihydroxyphenyl)propanoyl-CoA(4-)	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCc1ccc(O)c(O)c1	927.66300	hydrocaffeoyl-CoA	InChI=1S/C30H44N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3,5,11,14-15,19,23-25,29,38-39,42-43H,4,6-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/t19-,23-,24-,25+,29-/m1/s1	dihydrocaffeoyl-coenzyme A(4-)	C30H40N7O19P3S	3-(3,4-dihydroxyphenyl)propanoyl-coenzyme A(4-)	hydrocaffeoyl-CoA(4-)	NDSCGRAEWDSLKF-FUEUKBNZSA-J	hydrocaffeoyl-coenzyme A(4-)		chebi:58342		metacyc	CPD-18003;	;formula	C30H40N7O19P3S
chebi:71157				2,5-dihydroxybenzenesulfonic acid		Dobesilic acid	2,5-dihydroxybenzenesulfonic acid	190.17400	C6H6O5S	2,5-Dihydroxybenzenesulphonic acid	Oc1ccc(O)c(c1)S(O)(=O)=O	InChI=1S/C6H6O5S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)	IKQCSJBQLWJEPU-UHFFFAOYSA-N		chebi:26826		lincs	LSM-5788;	;pdbechem	DBX;	;formula	C6H6O5S;	;cas	88-46-0;	;reaxys	2212628;	;pmid	22770225	1100669
chebi:71362				8-oxo-dADP(3-)		2'-deoxy-8-oxo-5'-O-[(phosphonatooxy)phosphinato]-8-hydroadenosine	8-oxo-2'-deoxyadenosine-5'-diphosphate(2-)	InChI=1S/C10H15N5O10P2/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,5+,6+/m0/s1	C10H12N5O10P2	Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O3)c(=O)[nH]c12	424.17730	8-oxo-dADP	2'-deoxy-8-oxoadenosine-5'-diphosphate(2-)	FEPFWQCDWZFLGY-KVQBGUIXSA-K				formula	C10H12N5O10P2
chebi:34173				16beta-Hydroxy-3,11-dioxopregna-4,17(20)-dien-21-oic acid, gamma-lactone		InChI=1S/C21H24O4/c1-20-6-5-12(22)7-11(20)3-4-13-14-8-17-15(9-18(24)25-17)21(14,2)10-16(23)19(13)20/h7,9,13-14,17,19H,3-6,8,10H2,1-2H3/t13-,14-,17-,19+,20-,21-/m0/s1	RBULKOMEEZXUGR-BIOQOPCMSA-N	C21H24O4	340.414	16beta-Hydroxy-3,11-dioxopregna-4,17(20)-dien-21-oic acid, gamma-lactone	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H]1OC(=O)C=C21		chebi:47787		cas	337-68-8;	;kegg	C14637;	;formula	C21H24O4
chebi:93102				N-(3-acetamidophenyl)-4-methoxybenzamide		InChI=1S/C16H16N2O3/c1-11(19)17-13-4-3-5-14(10-13)18-16(20)12-6-8-15(21-2)9-7-12/h3-10H,1-2H3,(H,17,19)(H,18,20)	C16H16N2O3	284.310	CC(=O)NC1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)OC	IVYWSOWWXLXCLS-UHFFFAOYSA-N		chebi:22702		lincs	LSM-3404;	;formula	C16H16N2O3
chebi:27709		chebi:26215	chebi:8344		poststerone		VNLQNGYIXVTQRR-NQPIQAHSSA-N	2beta,3beta,14-trihydroxy-5beta-pregn-7-ene-6,20-dione	362.45990	InChI=1S/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3/t12-,13+,15+,17-,18+,19-,20-,21-/m1/s1	C21H30O5	[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O	Poststerone		chebi:36883	chebi:36885	chebi:36836		cas	10162-99-9;	;kegg	C08837;	;knapsack	C00003669;	;formula	C21H30O5
chebi:55479				cis-3-hydroxy-L-proline		131.12990	(3R)-3-hydroxy-L-proline	C5H9NO3	(2S,3R)-3-hydroxypyrrolidine-2-carboxylic acid	O[C@@H]1CCN[C@@H]1C(O)=O	InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1	BJBUEDPLEOHJGE-DMTCNVIQSA-N	cis-3-Hydroxyproline		chebi:20056		beilstein	471958;	;kegg	C19706;	;reaxys	471958;	;formula	C5H9NO3
chebi:61621				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-D-Manp		COWIPTBPQFKYNU-ZINAIKTGSA-N	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-D-Man	(Man)5	C30H52O26	OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	828.71830	InChI=1S/C30H52O26/c31-1-6-11(35)17(41)22(46)27(50-6)54-24-19(43)13(37)8(3-33)52-29(24)56-25-20(44)14(38)9(4-34)53-30(25)55-23-18(42)12(36)7(2-32)51-28(23)48-5-10-15(39)16(40)21(45)26(47)49-10/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27-,28+,29-,30-/m1/s1	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose	alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-D-mannose				kegg	G07050;	;pmid	1368530;	;formula	C30H52O26
chebi:84161				alpha-Gal glycan		Galalpha1-3Galbeta1-4GlcNAc-R	alpha-Gal	CC(=O)N[C@H]1C([*])O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O	alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc-R	C20H34NO15R	528.48170	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R				pmid	25480293;	;formula	C20H34NO15R
chebi:81718				Calcium iodide		293.88700	InChI=1S/Ca.2HI/h;2*1H/q+2;;/p-2	CaI2	UNMYWSMUMWPJLR-UHFFFAOYSA-L	[Ca++].[I-].[I-]				cas	10102-68-8;	;kegg	C18381;	;formula	CaI2
chebi:103451				N-[(1R,3R,4aR,9aS)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC(=CC=C5)F	468.518	InChI=1S/C26H29FN2O5/c27-17-6-1-3-15(9-17)13-28-24(31)12-19-11-21-20-10-18(29-26(32)16-4-2-5-16)7-8-22(20)34-25(21)23(14-30)33-19/h1,3,6-10,16,19,21,23,25,30H,2,4-5,11-14H2,(H,28,31)(H,29,32)/t19-,21-,23-,25+/m1/s1	OPNBGVGHIKRRPP-YTAKYCMFSA-N	C26H29FN2O5				lincs	LSM-14795;	;formula	C26H29FN2O5
chebi:130413				(1R,2aR,8bR)-1-(hydroxymethyl)-4-methyl-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		289.373	QBCXEZHQPAEOAK-SOUVJXGZSA-N	C16H23N3O2	InChI=1S/C16H23N3O2/c1-10(2)17-16(21)19-13-8-18(3)12-7-5-4-6-11(12)15(13)14(19)9-20/h4-7,10,13-15,20H,8-9H2,1-3H3,(H,17,21)/t13-,14-,15+/m0/s1	CC(C)NC(=O)N1[C@H]2CN(C3=CC=CC=C3[C@H]2[C@@H]1CO)C				lincs	LSM-41962;	;formula	C16H23N3O2
chebi:59682				glycoinositol phospholipid		GIPLs	GPI	GIPL	GPIs	glycoinositol phospholipids		chebi:24410		pmid	1719024	1455519;	;formula	
chebi:91776				2-[6-(2-hydroxy-2-phenylethyl)-1-methyl-2-piperidinyl]-1-phenylethanol		CN1C(CCCC1CC(C2=CC=CC=C2)O)CC(C3=CC=CC=C3)O	OWGJQNXIWMMDTH-UHFFFAOYSA-N	339.472	C22H29NO2	InChI=1S/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3		chebi:18000		lincs	LSM-1665;	;formula	C22H29NO2
chebi:110612				1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=CC=C3)C)OC)C	C28H40N4O4	KXFHRBKAIONQAO-YPCDYVTLSA-N	InChI=1S/C28H40N4O4/c1-6-14-29-28(34)30-23-12-13-24-25(15-23)36-19-21(3)32(17-22-10-8-7-9-11-22)16-20(2)26(35-5)18-31(4)27(24)33/h7-13,15,20-21,26H,6,14,16-19H2,1-5H3,(H2,29,30,34)/t20-,21-,26+/m1/s1	496.643		chebi:24995		lincs	LSM-22057;	;formula	C28H40N4O4
chebi:79028				icas#9		391.41500	C[C@H](CCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12	GIZBXORWWXIWKX-VEZRURDRSA-N	InChI=1S/C20H25NO7/c1-11(7-8-18(23)24)26-20-16(22)9-17(12(2)27-20)28-19(25)14-10-21-15-6-4-3-5-13(14)15/h3-6,10-12,16-17,20-22H,7-9H2,1-2H3,(H,23,24)/t11-,12+,16-,17-,20-/m1/s1	C20H25NO7	(4R)-4-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}pentanoic acid	(4R)-4-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}valeric acid		chebi:79024	chebi:25384		smid	icas%239%0D;	;cas	1173933-40-8;	;pmid	22253572	19665885	19545143	23213209	22701701	22662967	22239548	21849976	22665789	23689506	22503501;	;formula	C20H25NO7;	;reaxys	19683527
chebi:122634				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-(4-methylphenyl)sulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C30H41N3O7S	GVMOHUZBBZUQFC-DQCZWYHMSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=C(C=C4)C	587.730	InChI=1S/C30H41N3O7S/c1-20-6-9-25(10-7-20)41(36,37)33-17-21(2)28(38-5)18-32(4)30(35)26-11-8-24(16-27(26)40-19-22(33)3)31-29(34)23-12-14-39-15-13-23/h6-11,16,21-23,28H,12-15,17-19H2,1-5H3,(H,31,34)/t21-,22-,28-/m1/s1		chebi:24995		lincs	LSM-34077;	;formula	C30H41N3O7S
chebi:61007				amino fatty acid anion		NH2-FA anion	NH2-fatty acid anions	amino FA anion	NH2-fatty acid anion	amino FA anions	NH2-FA anions	amino fatty acid anions		chebi:61008	chebi:37022		formula	
chebi:74789				9-aminoacridine		aminacrine	9-acridinamine	5-aminoacridine	aminoacridinum	10-amino-5-azaanthracene	aminacrin	InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)	Nc1c2ccccc2nc2ccccc12	9AA	aminoacridina	C13H10N2	aminoacridine	XJGFWWJLMVZSIG-UHFFFAOYSA-N	194.23190	acridin-9-amine				wikipedia	9-Aminoacridine;	;lincs	LSM-15516;	;formula	C13H10N2;	;cas	90-45-9;	;pmid	23257326	24341665	22477060;	;reaxys	141171
chebi:95732				3-(1,3-benzodioxol-5-yl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C24H34N6O6	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)N=N2)[C@H](C)CO	DEGZSTUNWMGQCY-JKSBSHDWSA-N	502.564	InChI=1S/C24H34N6O6/c1-16-10-30(17(2)13-31)23(32)5-4-8-29-11-19(26-27-29)14-34-22(16)12-28(3)24(33)25-18-6-7-20-21(9-18)36-15-35-20/h6-7,9,11,16-17,22,31H,4-5,8,10,12-15H2,1-3H3,(H,25,33)/t16-,17+,22-/m0/s1		chebi:24995		lincs	LSM-7111;	;formula	C24H34N6O6
chebi:90149				5-bromo-4-chloro-3-indolyl acetate		acetic acid-(5-bromo-4-chloro-indol-3-yl ester)	5-bromo-4-chloro-1H-indol-3-yl acetate	WPWLFFMSSOAORQ-UHFFFAOYSA-N	288.525	N1C=C(C2=C1C=CC(=C2Cl)Br)OC(=O)C	InChI=1S/C10H7BrClNO2/c1-5(14)15-8-4-13-7-3-2-6(11)10(12)9(7)8/h2-4,13H,1H3	5-Bromo-4-chloroindoxyl acetate	C10H7BrClNO2	BCDA		chebi:47622		cas	3252-36-6;	;reaxys	199004;	;formula	C10H7BrClNO2
chebi:92140				7-chloro-4-hydroxy-3-(3-phenoxyphenyl)-1H-quinolin-2-one		363.794	C1=CC=C(C=C1)OC2=CC=CC(=C2)C3=C(C4=C(C=C(C=C4)Cl)NC3=O)O	InChI=1S/C21H14ClNO3/c22-14-9-10-17-18(12-14)23-21(25)19(20(17)24)13-5-4-8-16(11-13)26-15-6-2-1-3-7-15/h1-12H,(H2,23,24,25)	FLVRDMUHUXVRET-UHFFFAOYSA-N	C21H14ClNO3				lincs	LSM-2157;	;formula	C21H14ClNO3
chebi:69914				Euphodendrophane F, (rel)-		InChI=1S/C40H51NO15/c1-21(2)36(48)53-31-29(19-50-23(4)42)17-30-34(52-25(6)44)39(11,55-26(7)45)20-40(30,56-27(8)46)33(47)22(3)14-15-38(9,10)35(32(31)51-24(5)43)54-37(49)28-13-12-16-41-18-28/h12-18,21-22,30-32,34-35H,19-20H2,1-11H3/b15-14+,29-17+/t22-,30+,31+,32-,34-,35-,39-,40-/m1/s1	[H][C@@]12\\C=C(COC(C)=O)\\[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(=O)c3cccnc3)C(C)(C)\\C=C\\[C@@H](C)C(=O)[C@]1(C[C@@](C)(OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O	C40H51NO15	785.83060	LXVCUUREWHBIOM-IBCIZRNRSA-N				pmid	21707046;	;formula	C40H51NO15
chebi:89329				PG(18:3(6Z,9Z,12Z)/18:0)		1-gamma-Linolenoyl-2-stearoyl-sn-glycero-3-phosphoglycerol	773.030	Phosphatidylglycerol(36:3)	InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,39-40,43-44H,3-10,12,14-16,18,20-22,24,26-38H2,1-2H3,(H,47,48)/b13-11-,19-17-,25-23-/t39-,40+/m0/s1	PG(18:3/18:0)	[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(octadecanoyloxy)propoxy]phosphinic acid	1-(6Z,9Z,12Z-Octadecatrienoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-glycerol)	GPG(18:3/18:0)	1-g-Linolenoyl-2-stearoyl-sn-glycero-3-phosphoglycerol	PG(18:3w6/18:0)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	GPG(36:3)	PG(36:3)	Phosphatidylglycerol(18:3n6/18:0)	C42H77O10P	GPG(18:3w6/18:0)	PG(18:3n6/18:0)	GPG(18:3n6/18:0)	Phosphatidylglycerol(18:3/18:0)	ZQADGDHEOYNPBN-VLJMGXKQSA-N	Phosphatidylglycerol(18:3w6/18:0)		chebi:17517		hmdb	HMDB10662;	;pmid	20671299;	;formula	C42H77O10P
chebi:75791				kaempferol 3-O-beta-L-glucopyranoside		448.37690	C21H20O11	InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m0/s1	OC[C@@H]1O[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	JPUKWEQWGBDDQB-LQSBFMDOSA-N	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-L-glucopyranoside		chebi:28802		reaxys	1359980;	;formula	C21H20O11
chebi:87767				N-tetracosanoylglycine		N-tetracosanoylglycine	tetracosanamidoacetic acid	N-lignoceroylglycine	425.689	Tetracosanoylglycine	ALGJSAHUUYIAIZ-UHFFFAOYSA-N	C(CCCCCCC(=O)NCC(O)=O)CCCCCCCCCCCCCCCC	2-tetracosanamidoacetic acid	C26H51NO3	InChI=1S/C26H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(28)27-24-26(29)30/h2-24H2,1H3,(H,27,28)(H,29,30)		chebi:29348	chebi:16180		hmdb	HMDB13310;	;pmid	12810727;	;formula	C26H51NO3
chebi:131645				ketoandrostane		ketoandrostanes	oxoandrostane	oxoandrostanes		chebi:35789		formula	
chebi:3139		chebi:41102	chebi:653800	chebi:165316	chebi:357107		bleomycin A2		1415.55544	Bleomycin	(betaR)-N(alpha)-{[6-amino-2-((1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl)-5-methylpyrimidin-4-yl]carbonyl}-beta-{2-O-[3-O-(aminocarbonyl)-alpha-D-mannopyranosyl]-alpha-L-gulopyranosyloxy}-N-[(1R,2S,3S)-5-({(1S,2R)-1-[({2-[4-({[3-(dimethylsulfonio)propyl]amino}carbonyl)-2,4'-bi-1,3-thiazol-2'-yl]ethyl}amino)carbonyl]-2-hydroxypropyl}amino)-3-hydroxy-4-methyl-5-oxopentan-2-yl]-L-histidinamide	C55H84N17O21S3	[H][C@](C)(NC(=O)[C@@]([H])(NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@]([H])(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)[C@@H](O)[C@H](C)C(=O)N[C@]([H])(C(=O)NCCc1nc(cs1)-c1nc(cs1)C(=O)NCCC[S+](C)C)[C@@]([H])(C)O	bleomycin A2	BLEOMYCIN A2	N(1)-[3-(dimethylsulfonio)propyl]bleomycinamide	InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1	OYVAGSVQBOHSSS-UAPAGMARSA-O	Bleomycin A2		chebi:22907		wikipedia	Bleomycin;	;beilstein	4379083;	;pdbechem	BLM;	;kegg	C06854	D07535	C15773;	;gmelin	1667354;	;formula	C55H84N17O21S3;	;cas	11056-06-7	11116-31-7;	;pmid	12477361;	;knapsack	C00018738
chebi:45738				5-S-methyl-5-thio-alpha-D-ribofuranose		180.22200	C6H12O4S	OLVVOVIFTBSBBH-KAZBKCHUSA-N	InChI=1S/C6H12O4S/c1-11-2-3-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6+/m1/s1	5-S-methyl-5-thio-alpha-D-ribofuranose	CSC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O		chebi:78440		pdbechem	SR1;	;metacyc	CPD-560;	;formula	C6H12O4S;	;reaxys	21337395
chebi:16024		chebi:21057	chebi:12999		D-mannose		D-mannose	180.15588	C6H12O6	D-manno-hexose		chebi:17608	chebi:37684		formula	C6H12O6
chebi:109750				LSM-21178		315.798	CC(C)CC1=C2CCCCC2=C3C4=C(C(=NC=N4)Cl)OC3=N1	C17H18ClN3O	InChI=1S/C17H18ClN3O/c1-9(2)7-12-10-5-3-4-6-11(10)13-14-15(22-17(13)21-12)16(18)20-8-19-14/h8-9H,3-7H2,1-2H3	GJYHXNUFBHVTSK-UHFFFAOYSA-N				lincs	LSM-21178;	;formula	C17H18ClN3O
chebi:116625				2-(4-fluoroanilino)-6-methyl-5-(3-methylbutyl)-1H-pyrimidin-4-one		VGLRQUXOPQEKQZ-UHFFFAOYSA-N	CC1=C(C(=O)N=C(N1)NC2=CC=C(C=C2)F)CCC(C)C	289.349	C16H20FN3O	InChI=1S/C16H20FN3O/c1-10(2)4-9-14-11(3)18-16(20-15(14)21)19-13-7-5-12(17)6-8-13/h5-8,10H,4,9H2,1-3H3,(H2,18,19,20,21)				lincs	LSM-28080;	;formula	C16H20FN3O
chebi:67705				jolkinol A		InChI=1S/C29H36O6/c1-17-15-29(34-22(31)11-10-18-8-6-5-7-9-18)23(24(17)32)26-28(4,35-26)13-12-20-21(27(20,2)3)14-19(16-30)25(29)33/h5-11,14,17,20-21,23-24,26,30,32H,12-13,15-16H2,1-4H3/b11-10+,19-14+/t17-,20-,21+,23+,24-,26+,28+,29+/m0/s1	C29H36O6	480.59250	(1aR,1bR,2S,3S,4aR,6E,7aR,8aS,10aR)-2-hydroxy-6-(hydroxymethyl)-3,8,8,10a-tetramethyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-4aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-4a-yl (2E)-3-phenylprop-2-enoate	C[C@H]1C[C@@]2(OC(=O)\\C=C\\c3ccccc3)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\\C=C(CO)\\C2=O)C3(C)C)[C@H]1O	ZLHWPIKKGZWBKR-JARHKAFQSA-N		chebi:32955	chebi:36087		cas	62820-11-5;	;reaxys	9885629;	;formula	C29H36O6;	;pmid	21534583	15114502
chebi:29025		chebi:7286	chebi:21729		N-glycoloylneuraminate		FDJKUWYYUZCUJX-PGIATKPXSA-M	[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(=O)CO)C([O-])=O)[C@H](O)[C@H](O)CO	C11H18NO10	324.26136	N-Glycolylneuraminate	NeuNGc	3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-D-galacto-non-2-ulopyranosonate	N-Glycoloyl-neuraminate	InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/p-1/t4-,5+,7+,8+,9+,11?/m0/s1		chebi:21663		kegg	C03410;	;formula	C11H18NO10
chebi:66722				Panaxynol		Panaxynol	Carotatoxin	(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol	UGJAEDFOKNAMQD-QXPKXGMISA-N	Falcarinol	C17H24O	CCCCCCC\\C=C/CC#CC#C[C@H](O)C=C	(3R,9Z)-1,9-Heptadecadiene-4,6-diyn-3-ol	InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m1/s1	244.37190		chebi:17135		cas	21852-80-2;	;kegg	C08450;	;knapsack	C00001284;	;pmid	9987830	21417387	2092947	21800857;	;formula	C17H24O
chebi:21418				L-valine amide		L-valine amide	(S)-2-amino-3-methylbutanamide	valinamide		chebi:22475		formula	
chebi:128968				4-(dimethylamino)-N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		C23H38N4O6S	PSOBHRQFTWDSLH-LZJOCLMNSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	498.638	InChI=1S/C23H38N4O6S/c1-16-13-27(17(2)15-28)23(30)19-12-18(24-22(29)8-7-11-25(3)4)9-10-20(19)33-21(16)14-26(5)34(6,31)32/h9-10,12,16-17,21,28H,7-8,11,13-15H2,1-6H3,(H,24,29)/t16-,17-,21+/m1/s1				lincs	LSM-40520;	;formula	C23H38N4O6S
chebi:52091				3-chloroperbenzoic acid		MCPBA	meta-chloroperoxybenzoic acid	3-Chloroperoxybenzoic acid	meta-chloroperbenzoic acid	3-chlorobenzenecarboperoxoic acid	m-CPBA	C7H5ClO3	InChI=1S/C7H5ClO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H	OOC(=O)c1cccc(Cl)c1	NHQDETIJWKXCTC-UHFFFAOYSA-N	172.56600	m-Chlorobenzoyl hydroperoxide		chebi:52094		cas	937-14-4;	;beilstein	608317;	;formula	C7H5ClO3
chebi:80793				Arctiin		InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1	C27H34O11	COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC	534.55230	XOJVHLIYNSOZOO-SWOBOCGESA-N				cas	20362-31-6;	;kegg	C16915;	;formula	C27H34O11
chebi:108527				LSM-19902		CCOC(=O)C1C(C2=C(C3=CC=CC=C3C2=O)N=C1C)C4=CC=C(C=C4)O	MEPAHLUCTQLMPF-UHFFFAOYSA-N	InChI=1S/C22H19NO4/c1-3-27-22(26)17-12(2)23-20-15-6-4-5-7-16(15)21(25)19(20)18(17)13-8-10-14(24)11-9-13/h4-11,17-18,24H,3H2,1-2H3	C22H19NO4	361.391		chebi:37910		lincs	LSM-19902;	;formula	C22H19NO4
chebi:92638				4-methoxybenzoic acid [1-(2-thiazolyl)ethylideneamino] ester		InChI=1S/C13H12N2O3S/c1-9(12-14-7-8-19-12)15-18-13(16)10-3-5-11(17-2)6-4-10/h3-8H,1-2H3	276.313	CC(=NOC(=O)C1=CC=C(C=C1)OC)C2=NC=CS2	LZDAJNLKAUTBLD-UHFFFAOYSA-N	C13H12N2O3S		chebi:25238		lincs	LSM-2797;	;formula	C13H12N2O3S
chebi:17952		chebi:5084	chebi:24050	chebi:14266		flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]s		4-oxo-2-phenyl-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	541.48020	a flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]	Flavonol 3-O-rutinoside	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc([*])cc([*])c4c3=O)-c3cc([*])c([*])c([*])c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	C27H25O12R5	Flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]				kegg	C04194;	;formula	C27H25O12R5
chebi:65311				corticotropin-releasing hormone		corticotropin-releasing factor	CRH		chebi:15841	chebi:25905		wikipedia	Corticotropin-releasing_hormone;	;pmid	6267699	22494987;	;formula	
chebi:96481				1-[[(4S,5S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		UFPGTWMRZCUHBI-OREGWCPLSA-N	585.714	C30H39N3O7S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@H](C)CO	InChI=1S/C30H39N3O7S/c1-21-18-33(22(2)20-34)41(37,38)28-11-10-23(12-15-30(36)13-5-6-14-30)16-26(28)40-27(21)19-32(3)29(35)31-24-8-7-9-25(17-24)39-4/h7-11,16-17,21-22,27,34,36H,5-6,13-14,18-20H2,1-4H3,(H,31,35)/t21-,22+,27+/m0/s1				lincs	LSM-7860;	;formula	C30H39N3O7S
chebi:131983				PC(0:0/20:3)		C28H52NO7P	[C@@H](CO)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*	545.690		chebi:64481		formula	C28H52NO7P
chebi:103590				1-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C27H46N4O5	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C	506.679	YWYDVFGOYOJBGO-HULNYRCFSA-N	InChI=1S/C27H46N4O5/c1-18(2)28-27(34)29-22-11-12-24-23(14-22)26(33)31(20(4)17-32)15-19(3)25(16-30(6)7)35-13-9-8-10-21(5)36-24/h11-12,14,18-21,25,32H,8-10,13,15-17H2,1-7H3,(H2,28,29,34)/t19-,20-,21+,25-/m0/s1		chebi:24995		lincs	LSM-14934;	;formula	C27H46N4O5
chebi:81888				C1'-C9-Glycosylated UWM6		C25H28O9	C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c1ccc2cc3C4C(=O)C[C@](C)(O)C[C@@]4(O)CC(=O)c3c(O)c2c1O	BITLBWAPSKBLOM-UWPRAYNDSA-N	472.48440	InChI=1S/C25H28O9/c1-10-21(29)14(26)6-17(34-10)12-4-3-11-5-13-19(23(31)18(11)22(12)30)15(27)8-25(33)9-24(2,32)7-16(28)20(13)25/h3-5,10,14,17,20-21,26,29-33H,6-9H2,1-2H3/t10-,14-,17-,20?,21-,24+,25+/m1/s1				kegg	C18681;	;formula	C25H28O9
chebi:106643				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=CC=C3)C)OC)C	InChI=1S/C27H37N3O4/c1-6-26(31)28-22-12-13-23-24(14-22)34-18-20(3)30(16-21-10-8-7-9-11-21)15-19(2)25(33-5)17-29(4)27(23)32/h7-14,19-20,25H,6,15-18H2,1-5H3,(H,28,31)/t19-,20-,25+/m1/s1	467.601	C27H37N3O4	YNBGRPLIUXSJPN-FHAGJXEFSA-N		chebi:24995		lincs	LSM-18001;	;formula	C27H37N3O4
chebi:117187				3-[[(3R,4S)-2-(4-bromophenyl)-5-(3-chlorophenyl)-4-(2-methoxyphenyl)-3,4-dihydropyrazol-3-yl]-oxomethyl]-2-oxazolidinone		COC1=CC=CC=C1[C@H]2[C@@H](N(N=C2C3=CC(=CC=C3)Cl)C4=CC=C(C=C4)Br)C(=O)N5CCOC5=O	C26H21BrClN3O4	HUGQWZZOCRYXFK-ISKFKSNPSA-N	554.820	InChI=1S/C26H21BrClN3O4/c1-34-21-8-3-2-7-20(21)22-23(16-5-4-6-18(28)15-16)29-31(19-11-9-17(27)10-12-19)24(22)25(32)30-13-14-35-26(30)33/h2-12,15,22,24H,13-14H2,1H3/t22-,24-/m1/s1				lincs	LSM-28636;	;formula	C26H21BrClN3O4
chebi:105873				3-amino-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid methyl ester		InChI=1S/C17H16N2O2S2/c1-21-17(20)15-14(18)13-12(11-7-4-8-22-11)9-5-2-3-6-10(9)19-16(13)23-15/h4,7-8H,2-3,5-6,18H2,1H3	COC(=O)C1=C(C2=C(C3=C(CCCC3)N=C2S1)C4=CC=CS4)N	344.454	VJARBRQKIXRNIY-UHFFFAOYSA-N	C17H16N2O2S2				lincs	LSM-17234;	;formula	C17H16N2O2S2
chebi:74000		chebi:74907		1-palmitoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine		Phosphatidylcholine(16:0/16:1omega7)	1-palmitoyl-2-palmitoleoyl-GPC	PC(16:0/16:1omega7)	1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)	(R-(Z))-4-hydroxy-N,N,N-trimethyl-10-oxo-7-((1-oxo-9-hexadecenyl)oxy)-3,5,9-trioxa-4-phosphapentacosan-1-aminium, hydroxide, inner salt, 4-oxide	1-Palmitoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	QIBZFHLFHCIUOT-NPBIGWJUSA-N	(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(palmitoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	sn-1-palmitoyl-2-palmitoleoylphosphatidylcholine	C40H78NO8P	(2R)-3-(hexadecanoyloxy)-2-[(9Z)-hexadec-9-enoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate	Phosphatidylcholine(16:0/16:1)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCC	InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,38H,6-16,18,20-37H2,1-5H3/b19-17-/t38-/m1/s1	Phosphatidylcholine(32:1)	1-hexadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphocholine	1-C16:0-2-C16:1(omega-7)-phosphatidylcholine	PC(16:0/16:1(9Z))	1-hexadecanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine zwitterion	PC(32:1)	PC(16:0/16:1)	732.02300	GPC(16:0/16:1)	(2R)-3-(hexadecanoyloxy)-2-[(9Z)-hexadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	1-hexadecanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine		chebi:66849		cas	53595-24-7;	;hmdb	HMDB07969;	;reaxys	6034659;	;formula	C40H78NO8P	732.02300;	;lipid_maps_instance	LMGP01010566
chebi:88617				2-Ethyl-5-methylfuran		2-ethyl-5-methylfuran	Furan, 2-methyl, 5-ethyl	C7H10O	NBXLPPVOZWYADY-UHFFFAOYSA-N	110.154	2-Methyl-5-ethylfuran	CC1=CC=C(CC)O1	2-Ethyl-5-methyl-Furan	InChI=1S/C7H10O/c1-3-7-5-4-6(2)8-7/h4-5H,3H2,1-2H3				cas	1703-52-2;	;hmdb	HMDB29728;	;pmid	21280206;	;formula	C7H10O
chebi:90005				4-Hydroxyisovaleric acid		4-hydroxy-3-methylbutanoic acid	4-Hydroxyisopentanoic acid	4-Hydroxyisopentanoate	118.131	4-Hydroxyisovalerate	InChI=1S/C5H10O3/c1-4(3-6)2-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)	C5H10O3	ZGYGEPZZMAXSKH-UHFFFAOYSA-N	OCC(CC(O)=O)C		chebi:35819		cas	77220-86-1;	;hmdb	HMDB02011;	;pmid	11978597	6452974;	;formula	C5H10O3
chebi:92166				N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide		InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-16-19-22(25)24-20(2)23(26)21-17-14-13-15-18-21/h13-15,17-18,20,23,26H,3-12,16,19H2,1-2H3,(H,24,25)/t20-,23-/m0/s1	CCCCCCCCCCCCCC(=O)N[C@@H](C)[C@@H](C1=CC=CC=C1)O	C23H39NO2	361.562	YLAZEWZHIRBZDA-REWPJTCUSA-N				lincs	LSM-2195;	;formula	C23H39NO2
chebi:45263				N(6)-(2,5-dimethoxybenzyl)-N(6)-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine		340.37994	N6-(2,5-DIMETHOXY-BENZYL)-N6-METHYL-PYRIDO[2,3-D]PYRIMIDINE-2,4,6-TRIAMINE	C17H20N6O2	N~6~-(2,5-dimethoxybenzyl)-N~6~-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine				pdbechem	PRD;	;formula	C17H20N6O2
chebi:99771				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide		InChI=1S/C16H28N2O4/c1-18-8-12(19)9-21-10-15-14(18)6-5-13(22-15)7-16(20)17-11-3-2-4-11/h11-15,19H,2-10H2,1H3,(H,17,20)/t12-,13-,14+,15-/m1/s1	CN1C[C@H](COC[C@@H]2[C@@H]1CC[C@@H](O2)CC(=O)NC3CCC3)O	C16H28N2O4	JDRFUATZRDBDCA-APIJFGDWSA-N	312.405				lincs	LSM-11150;	;formula	C16H28N2O4
chebi:34339				3-Hydroxyestra-1,3,5(10),6-tetraen-17-one		WTRRIQCGCGCMQA-CBZIJGRNSA-N	C18H20O2	3-Hydroxyestra-1,3,5(10),6-tetraen-17-one	C[C@]12CC[C@H]3[C@@H](C=Cc4cc(O)ccc34)[C@@H]1CCC2=O	InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,14-16,19H,6-9H2,1H3/t14-,15-,16+,18+/m1/s1	6-Dehydroestrone	268.351				cas	2208-12-0;	;kegg	C14650;	;formula	C18H20O2
chebi:32277		chebi:66342		ungeremine		C16H12NO3	InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2	Ungeremine	DFQOXFIPAAMFAU-UHFFFAOYSA-N	[O-]c1cc2CC[n+]3cc4cc5OCOc5cc4c(c1)c23	265.26340	Lycobetaine	2-hydroxy-4,5-dihydro[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridin-6-ium	Lycoranium, 1,2,3,3a,6,7,12b,12c-octadehydro-2-hydroxy-				cas	2121-12-2;	;kegg	C12189;	;knapsack	C00029172;	;formula	C16H12NO3	265.26340;	;pmid	17252414	15516727
chebi:102580				N-[(2S,3S,6R)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		328.405	C16H28N2O5	CN(C)C(=O)C[C@H]1CC[C@@H]([C@H](O1)CO)NC(=O)C2CCOCC2	InChI=1S/C16H28N2O5/c1-18(2)15(20)9-12-3-4-13(14(10-19)23-12)17-16(21)11-5-7-22-8-6-11/h11-14,19H,3-10H2,1-2H3,(H,17,21)/t12-,13+,14-/m1/s1	WYRQMVCVXSYSKJ-HZSPNIEDSA-N				lincs	LSM-13927;	;formula	C16H28N2O5
chebi:76159				tetracenomycin F2(1-)		OVIPDYYHLHEFDF-YIXHJXPBSA-M	(3E)-4-(3-acetyl-4,5,7-trihydroxy-10-oxo-9,10-dihydroanthracen-2-yl)-3-hydroxybut-3-enoate	C20H15O8	CC(=O)c1c(O)c2C(=O)c3c(O)cc(O)cc3Cc2cc1\\C=C(\\O)CC([O-])=O	InChI=1S/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2,4-6,22-24,27H,3,7H2,1H3,(H,25,26)/p-1/b13-4+	383.32830		chebi:35902	chebi:36059		formula	C20H15O8
chebi:37022				amino-acid anion		amino acid anions	amino-acid anion	amino-acid anions		chebi:29067		formula	
chebi:95435				(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		WIYHORLWMFSPCL-UBWFJNMSSA-N	InChI=1S/C32H47N3O6/c1-22-17-35(23(2)20-36)32(37)27-16-26(33(4)5)11-13-28(27)41-24(3)9-7-8-14-38-31(22)19-34(6)18-25-10-12-29-30(15-25)40-21-39-29/h10-13,15-16,22-24,31,36H,7-9,14,17-21H2,1-6H3/t22-,23-,24+,31+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	569.733	C32H47N3O6		chebi:24995		lincs	LSM-6814;	;formula	C32H47N3O6
chebi:126259				3-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@@H]3CO)CC5CCOCC5	C30H41N3O3	HTOXPRASVGCNJV-MPFGFTFXSA-N	491.666	InChI=1S/C30H41N3O3/c1-31(2)30(35)26-7-5-6-25(18-26)23-8-10-24(11-9-23)29-27-20-32(19-22-12-16-36-17-13-22)14-3-4-15-33(27)28(29)21-34/h5-11,18,22,27-29,34H,3-4,12-17,19-21H2,1-2H3/t27-,28-,29-/m1/s1				lincs	LSM-37825;	;formula	C30H41N3O3
chebi:112577				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,1-dimethyl-6-indolecarboxamide		InChI=1S/C26H36N6O4/c1-18-14-31(19(2)16-33)25(34)6-5-10-32-22(13-27-28-32)17-36-24(18)15-30(4)26(35)21-8-7-20-9-11-29(3)23(20)12-21/h7-9,11-13,18-19,24,33H,5-6,10,14-17H2,1-4H3/t18-,19+,24+/m1/s1	KMYKLRXROVKHNJ-IMWIBFENSA-N	C26H36N6O4	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)[C@@H](C)CO	496.603		chebi:24995		lincs	LSM-23987;	;formula	C26H36N6O4
chebi:68863				rel-(-)-(1R,4R,10R)-4-methoxycembra-2E,7E,11Z-trien-20,10-olide		CO[C@]1(C)CC\\C=C(C)\\C[C@H]2OC(=O)C(CC[C@@H](\\C=C\\1)C(C)C)=C2	InChI=1S/C21H32O3/c1-15(2)17-8-9-18-14-19(24-20(18)22)13-16(3)7-6-11-21(4,23-5)12-10-17/h7,10,12,14-15,17,19H,6,8-9,11,13H2,1-5H3/b12-10+,16-7+/t17-,19+,21+/m0/s1	C21H32O3	ZRACFAVCRYEYFL-SPRANPSHSA-N	332.47700	(4R*,5E,7R*,10E,13R*)-7-methoxy-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one		chebi:49193	chebi:25698		pmid	22032651;	;formula	C21H32O3
chebi:74793		chebi:31977		3'-O-methylcyanidin 3-O-beta-D-glucoside		InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1	peonidin 3-O-beta-D-glucoside	COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZZWPMFROUHHAKY-OUUKCGNVSA-O	5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium-3-yl beta-D-glucopyranoside	Oxycoccicyanin	463.41140	Peonidin 3-O-glucoside	Peonidin-3-glucoside	C22H23O11		chebi:22798		wikipedia	Peonidin-3-O-glucoside;	;kegg	C12141;	;hmdb	HMDB13689;	;formula	C22H23O11;	;lipid_maps_instance	LMPK12010233;	;cas	68795-37-9;	;pmid	22703561	24570272	23957301;	;reaxys	1695761
chebi:79158				oscr#36		C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O	C26H50O6	20-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-icosanoic acid	20-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]eicosanoic acid	458.67160	NALXHMIWEUPQCH-POMLREGLSA-N	20-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]icosanoic acid	InChI=1S/C26H50O6/c1-22-23(27)21-24(28)26(32-22)31-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25(29)30/h22-24,26-28H,2-21H2,1H3,(H,29,30)/t22-,23+,24+,26+/m0/s1		chebi:25384		cas	1355682-43-7;	;smid	oscr%2336;	;pmid	22239548;	;formula	C26H50O6;	;reaxys	22233507
chebi:117835				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C23H39N3O6S	485.639	InChI=1S/C23H39N3O6S/c1-16-14-26(17(2)15-27)23(28)20-12-19(25-33(5,29)30)9-10-21(20)32-18(3)8-6-7-11-31-22(16)13-24-4/h9-10,12,16-18,22,24-25,27H,6-8,11,13-15H2,1-5H3/t16-,17-,18-,22+/m0/s1	GOTBAIXNEHVFNA-VDNWNZSNSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-29284;	;formula	C23H39N3O6S
chebi:82523				Potassium bis(2-hydroxyethyl)dithiocarbamate		InChI=1S/C5H11NO2S2.K/c7-3-1-6(2-4-8)5(9)10;/h7-8H,1-4H2,(H,9,10);/q;+1/p-1	Bis(2-hydroxyethyl)dithiocarbamic acid, potassium salt	C5H10KNO2S2	[K+].OCCN(CCO)C([S-])=S	219.36700	JGNZPIJKQREYSO-UHFFFAOYSA-M				cas	23746-34-1;	;kegg	C19511;	;formula	C5H10KNO2S2
chebi:5660				hentriacontane-14,16-dione		CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC	Hentriacontane-14,16-dione	464.80690	LZBJUTTUMRSJBP-UHFFFAOYSA-N	InChI=1S/C31H60O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3	hentriacontane-14,16-dione	C31H60O2		chebi:67265		beilstein	1915766;	;kegg	C08377;	;formula	C31H60O2;	;cas	24724-84-3;	;reaxys	1915766;	;knapsack	C00001251
chebi:67303				3-acetyl-11-methoxy-1-tigloylazadirachtinin		C36H46O16	734.74080	InChI=1S/C36H46O16/c1-9-16(2)25(38)50-19-13-20(49-17(3)37)33(27(39)43-6)14-47-22-23(33)32(19)15-48-35(45-8,28(40)44-7)26(32)30(4)24(22)52-31(5)18-12-21(36(30,31)42)51-29-34(18,41)10-11-46-29/h9-11,18-24,26,29,41-42H,12-15H2,1-8H3/b16-9+/t18-,19+,20-,21+,22-,23-,24-,26+,29+,30-,31-,32+,33+,34+,35+,36+/m1/s1	COC(=O)[C@@]1(OC)OC[C@@]23[C@H]4[C@@H](OC[C@@]4([C@@H](C[C@@H]2OC(=O)C(\\C)=C\\C)OC(C)=O)C(=O)OC)[C@H]2O[C@]4(C)[C@H]5C[C@H](O[C@@H]6OC=C[C@]56O)[C@]4(O)[C@@]2(C)[C@H]13	1-O-tigloyl-3-acetyl-11-O-methylazadirachtinin	dimethyl (2aS,3R,5S,5aS,8S,8aR,8bS,8cR,9S,10aS,13aS,14S,14aR,15aS,15bR,15cR)-3-(acetyloxy)-8c,13a-dihydroxy-8-methoxy-8b,14a-dimethyl-5-{[(2E)-2-methylbut-2-enoyl]oxy}-4,5,8,8a,8b,8c,9,10a,13a,14,14a,15a,15b,15c-tetradecahydro-2H-9,14-methanodifuro[2'',3'',4'':4',5';4''',3''':1',8a']naphtho[2',3':4,5]furo[2,3-e]furo[2,3-b]oxepine-2a,8(3H)-dicarboxylate	IRLZLBSKSFBHPL-JNIVOBJJSA-N		chebi:47622	chebi:25248	chebi:25698		pmid	21381696;	;formula	C36H46O16;	;reaxys	5221283
chebi:68827				alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate		2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2,4-diacetamido-2,4,6-trideoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-glucopyranose	C81H134N4O21P2	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O	YKMPJLRXZZMPEK-PTNPFIJJSA-N	InChI=1S/C81H134N4O21P2/c1-52(2)28-18-29-53(3)30-19-31-54(4)32-20-33-55(5)34-21-35-56(6)36-22-37-57(7)38-23-39-58(8)40-24-41-59(9)42-25-43-60(10)44-26-45-61(11)46-27-47-62(12)48-49-99-107(95,96)106-108(97,98)105-81-73(85-67(17)91)78(70(63(13)100-81)82-64(14)88)104-80-72(84-66(16)90)76(94)77(69(51-87)102-80)103-79-71(83-65(15)89)75(93)74(92)68(50-86)101-79/h28,30,32,34,36,38,40,42,44,46,48,63,68-81,86-87,92-94H,18-27,29,31,33,35,37,39,41,43,45,47,49-51H2,1-17H3,(H,82,88)(H,83,89)(H,84,90)(H,85,91)(H,95,96)(H,97,98)/b53-30+,54-32+,55-34+,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-,62-48-/t63-,68-,69-,70-,71-,72-,73-,74+,75-,76-,77+,78+,79-,80-,81-/m1/s1	N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate	1561.89240		chebi:26186		pmid	18034500	16186480;	;formula	C81H134N4O21P2;	;reaxys	19645880
chebi:104561				N-[(5S,6S,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		JPQILOCSRFKHEV-OBWXTZQISA-N	InChI=1S/C26H32FN3O5/c1-16-13-30(26(33)20-8-6-7-9-22(20)27)17(2)15-35-23-12-19(28-18(3)31)10-11-21(23)25(32)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,31)/t16-,17+,24+/m0/s1	485.549	C26H32FN3O5	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F		chebi:24995		lincs	LSM-15925;	;formula	C26H32FN3O5
chebi:53573				poly[B-(methylamino)borazine] macromolecule		poly[B-(methylamino)borazine]	(C2H10B3N5)n	polyMAB	poly{(methylimino)[6-(methylamino)borazine-2,4-diyl]}				formula	(C2H10B3N5)n
chebi:129215				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1R)-1-phenylethyl]acetamide		JNSFRWOELQVFNZ-OYQVZKCKSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3CC4=CC=C(C=C4)C(F)(F)F)O	C27H33F3N2O4	506.558	InChI=1S/C27H33F3N2O4/c1-18(20-5-3-2-4-6-20)31-26(34)13-23-11-12-24-25(36-23)17-35-16-22(33)15-32(24)14-19-7-9-21(10-8-19)27(28,29)30/h2-10,18,22-25,33H,11-17H2,1H3,(H,31,34)/t18-,22-,23+,24-,25+/m1/s1				lincs	LSM-40766;	;formula	C27H33F3N2O4
chebi:110037				N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)CC3=CN=CC=C3)[C@H](C)CO	527.678	HNBFIRYNWWOTHM-VVZHRXSXSA-N	InChI=1S/C28H37N3O5S/c1-20(2)8-6-9-23-11-12-27-25(14-23)36-26(21(3)17-31(22(4)19-32)37(27,34)35)18-30(5)28(33)15-24-10-7-13-29-16-24/h7,10-14,16,20-22,26,32H,8,15,17-19H2,1-5H3/t21-,22+,26+/m0/s1	C28H37N3O5S		chebi:35618		lincs	LSM-21464;	;formula	C28H37N3O5S
chebi:61832				alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc		P1-Tri	Galalpha(1->4)Galbeta(1->4)GlcNAcbeta	Galalpha1-4Galbeta1-4GlcNAcbeta	alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc	InChI=1S/C20H35NO16/c1-5(25)21-9-11(27)16(7(3-23)33-18(9)32)36-20-15(31)13(29)17(8(4-24)35-20)37-19-14(30)12(28)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1	C20H35NO16	Gal-alpha1-4-Gal-beta1-4-GlcNAc-beta	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O	alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	545.48900	QOITYCLKNIWNMP-JEUPZEFZSA-N	Gal-alpha-(1->4)-Gal-beta-(1->4)-GlcNAc-beta	Gala1-4Galb1-4GlcNAcb	alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine		chebi:60949		reaxys	8529700;	;formula	C20H35NO16;	;pmid	12626386	19443021	25568069
chebi:61598				[3)-alpha-D-Fucp-(1->2)-beta-L-Rhap-(1->]n		[3)-alpha-D-Fuc-(1->2)-beta-L-Rha-(1->]n	(C12H20O8)n	[->3)-alpha-D-fucosyl-(1->2)-beta-L-rhamnosyl-(1->]n	[->3)-alpha-D-Fucp-(1->2)-beta-L-Rhap-(1->]n	[->3)-alpha-D-fucopyranosyl-(1->2)-beta-L-rhamnopyranosyl-(1->]n	[->3)-alpha-D-Fuc-(1->2)-beta-L-Rha-(1->]n	[3)-alpha-D-fucosyl-(1->2)-beta-L-rhamnosyl-(1->]n	[3)-alpha-D-fucopyranosyl-(1->2)-beta-L-rhamnopyranosyl-(1->]n				pmid	2476394;	;formula	(C12H20O8)n
chebi:111363				2-[3-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-4-oxo-2-thiazolidinylidene]acetic acid ethyl ester		InChI=1S/C16H16F2N2O5S/c1-2-24-15(23)7-14-20(13(22)9-26-14)8-12(21)19-10-5-3-4-6-11(10)25-16(17)18/h3-7,16H,2,8-9H2,1H3,(H,19,21)	CCOC(=O)C=C1N(C(=O)CS1)CC(=O)NC2=CC=CC=C2OC(F)F	C16H16F2N2O5S	386.372	PSEUNLFDCXCPRW-UHFFFAOYSA-N				lincs	LSM-22819;	;formula	C16H16F2N2O5S
chebi:38829				(ethylsulfanyl)methanethiol		CCSCS	formaldehyde ethyl dithiohemiacetal	(ethylsulfanyl)methanethiol	InChI=1S/C3H8S2/c1-2-5-3-4/h4H,2-3H2,1H3	C3H8S2	108.22762	VRQFYSHDLYCPRC-UHFFFAOYSA-N		chebi:47908	chebi:22327		beilstein	1731145;	;formula	C3H8S2
chebi:132868				cyclomorusin A		C25H22O6	InChI=1S/C25H22O6/c1-12(2)9-19-21-22(28)20-16(27)11-18-15(7-8-25(3,4)31-18)23(20)30-24(21)14-6-5-13(26)10-17(14)29-19/h5-11,19,26-27H,1-4H3	cyclomorusin	418.440	GDQXJMLXEYSICD-UHFFFAOYSA-N	6,11-dihydroxy-3,3-dimethyl-8-(2-methylprop-1-en-1-yl)-3H,7H,8H-chromeno[4,3-b]pyrano[2,3-h]chromen-7-one	O1C=2C3=C(OC(C=C3)(C)C)C=C(O)C2C(=O)C=4C(OC5=C(C14)C=CC(O)=C5)C=C(C)C		chebi:3992		cas	62596-34-3;	;pmid	24494557	18608767	8435100	18330242	17396934	19149258	25981820	15884809	24381530	12662107	21434689	12648543	17405024	7903365	22145117	15885940;	;formula	C25H22O6;	;reaxys	1442991
chebi:116998				2-chloro-3-pyridinecarboxylic acid [2-(4-fluorophenyl)-2-oxoethyl] ester		C1=CC(=C(N=C1)Cl)C(=O)OCC(=O)C2=CC=C(C=C2)F	C14H9ClFNO3	293.678	InChI=1S/C14H9ClFNO3/c15-13-11(2-1-7-17-13)14(19)20-8-12(18)9-3-5-10(16)6-4-9/h1-7H,8H2	UCAQMCXKPORMFI-UHFFFAOYSA-N		chebi:76224		lincs	LSM-28446;	;formula	C14H9ClFNO3
chebi:104559				N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		InChI=1S/C25H34N4O6/c1-7-23(30)29-12-15(2)22(33-6)13-28(5)25(32)19-9-8-18(11-21(19)34-14-16(29)3)26-24(31)20-10-17(4)35-27-20/h8-11,15-16,22H,7,12-14H2,1-6H3,(H,26,31)/t15-,16-,22-/m0/s1	486.562	C25H34N4O6	ILZDYFIBDLQWDD-WCJKSRRJSA-N	CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@@H]1C)C)OC)C		chebi:24995		lincs	LSM-15923;	;formula	C25H34N4O6
chebi:81488				Isobergaptol		202.16290	Oc1cc2occc2c2oc(=O)ccc12	C11H6O4	OOWBIFOFDYBTAE-UHFFFAOYSA-N	InChI=1S/C11H6O4/c12-8-5-9-7(3-4-14-9)11-6(8)1-2-10(13)15-11/h1-5,12H				kegg	C18084;	;formula	C11H6O4
chebi:120463				2-[(2-fluorophenyl)methylthio]-5-(4-methylphenyl)-1,3,4-oxadiazole		C16H13FN2OS	CC1=CC=C(C=C1)C2=NN=C(O2)SCC3=CC=CC=C3F	SIBQEDIQAPAOSH-UHFFFAOYSA-N	InChI=1S/C16H13FN2OS/c1-11-6-8-12(9-7-11)15-18-19-16(20-15)21-10-13-4-2-3-5-14(13)17/h2-9H,10H2,1H3	300.352		chebi:35683		lincs	LSM-31906;	;formula	C16H13FN2OS
chebi:5413				gluconasturtiin(1-)		2-phenylethylglucosinolate	Gluconasturtiin	InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/p-1/b16-11-/t10-,12-,13+,14-,15+/m1/s1	422.453	1-S-[(1Z)-3-phenyl-N-(sulfonatooxy)propanimidoyl]-1-thio-beta-D-glucopyranose	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/CCC=2C=CC=CC2	phenethylglucosinolate	C15H20NO9S2	CKIJIGYDFNXSET-OOMJLXHVSA-M		chebi:36452		cas	499-30-9;	;beilstein	3746836;	;kegg	C08417;	;reaxys	3746836;	;formula	C15H20NO9S2
chebi:85956				(5Z,11E)-octadecadienoyl-CoA		InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,15-16,26-28,32-34,38,49-50H,4-8,11-14,17-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9+,16-15-/t28-,32-,33-,34+,38-/m1/s1	5-cis,11-trans-octadecadienoyl-coenzyme A	(5Z,11E)-octadecadienoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(5Z,11E)-octa-5,11-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	cis5,trans11-octadecadienoyl-coenzyme A	5-cis,11-trans-octadecadienoyl-CoA	C39H66N7O17P3S	cis5,trans11-octadecadienoyl-CoA	1029.96400	CCCCCC\\C=C\\CCCC\\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	VTJGGNDOWCBWNL-KYUZCJPVSA-N		chebi:33184	chebi:51006		formula	C39H66N7O17P3S
chebi:96192				2-fluoro-N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		563.664	C26H30FN3O6S2	QHDFXKNEEFSYRF-GLDPYIMESA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@H](C)CO	InChI=1S/C26H30FN3O6S2/c1-18-15-30(19(2)17-31)38(34,35)26-9-8-21(20-10-12-28-13-11-20)14-23(26)36-24(18)16-29(3)37(32,33)25-7-5-4-6-22(25)27/h4-14,18-19,24,31H,15-17H2,1-3H3/t18-,19+,24-/m0/s1				lincs	LSM-7571;	;formula	C26H30FN3O6S2
chebi:126073				N-[(2R,3S)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		BNEDOCMZXPXXCZ-GXZWQRSESA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@@H](C)CO	InChI=1S/C26H34F3N5O6/c1-14-11-34(15(2)13-35)24(37)19-10-18(30-22(36)8-9-26(27,28)29)6-7-20(19)39-21(14)12-33(5)25(38)31-23-16(3)32-40-17(23)4/h6-7,10,14-15,21,35H,8-9,11-13H2,1-5H3,(H,30,36)(H,31,38)/t14-,15-,21-/m0/s1	569.574	C26H34F3N5O6				lincs	LSM-37640;	;formula	C26H34F3N5O6
chebi:67983				Pseudoginsenoside RT1		927.07970	1-O-[(3beta)-28-Oxo-3-{[2-O-(beta-D-xylopyranosyl)-beta-D-glucopyranuronosyl]oxy}olean-12-en-28-yl]-beta-D-glucopyranose	InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-34(56)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-36(32(54)31(53)35(63-40)37(57)58)64-38-33(55)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,38-,39-,40+,44-,45+,46+,47-/m0/s1	YTPBUIWNJRGZFW-HONMPOSFSA-N	C47H74O18	[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)C(O)=O				pmid	21417387;	;formula	C47H74O18
chebi:81461				dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose		514.316	dTDP-[(2R,6R)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl] ester	C16H24N2O13P2	YINKRXMSCURQIS-RHZHCTOVSA-N	5'-O-{hydroxy[(hydroxy{[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxy}phosphoryl)oxy]phosphoryl}thymidine	InChI=1S/C16H24N2O13P2/c1-8-6-18(16(22)17-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(19)9(2)28-14/h6,9,11-14,20H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H,17,21,22)/t9-,11+,12-,13-,14-/m1/s1	dTDP-4-oxo-2,3,6-trideoxy-D-glucose	[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H](C(CC3)=O)C)(=O)O)(=O)O)[C@H](C1)O				metacyc	CPD-13382;	;reaxys	11232874;	;formula	C16H24N2O13P2;	;pmid	18345667
chebi:97473				N-[(5S,6R,9R)-5-methoxy-8-(2-methoxyacetyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C21H33N3O7S	InChI=1S/C21H33N3O7S/c1-14-10-24(20(25)13-29-4)15(2)12-31-18-9-16(22-32(6,27)28)7-8-17(18)21(26)23(3)11-19(14)30-5/h7-9,14-15,19,22H,10-13H2,1-6H3/t14-,15-,19-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	471.570	ALCDIEWMKTXBKO-SPYBWZPUSA-N		chebi:24995		lincs	LSM-8852;	;formula	C21H33N3O7S
chebi:71702				phosphatidylethanolamine 28:5		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	PE(28:5)	phosphatidylethanolamine(28:5)	PE 28:5	C33H56NO8P		chebi:64612		formula	C33H56NO8P
chebi:34388				4-Bromocatechol		Oc1ccc(Br)cc1O	4-Bromocatechol	C6H5BrO2	189.006	AQVKHRQMAUJBBP-UHFFFAOYSA-N	InChI=1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H				cas	17345-77-6;	;kegg	C14843;	;formula	C6H5BrO2
chebi:9676				Triazolidinedithione		Triazolidinedithione	342.280	4-Bromophenyl-1,2-tetramethylene-1,2,4-triazolidine-3,5-dithione	Brc1ccc(cc1)-n1c(=S)n2CCCCn2c1=S	InChI=1S/C12H12BrN3S2/c13-9-3-5-10(6-4-9)16-11(17)14-7-1-2-8-15(14)12(16)18/h3-6H,1-2,7-8H2	C12H12BrN3S2	LXNKRCQRMCZKJB-UHFFFAOYSA-N				kegg	C10978;	;formula	C12H12BrN3S2
chebi:26590				sabinol		152.23340	[H]C12CC1(C[C@@H](O)C2=C)C(C)C	(3R)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol	InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8?,9-,10?/m1/s1	MDFQXBNVOAKNAY-HWOCKDDLSA-N	C10H16O				formula	C10H16O
chebi:6062				isosorbide mononitrate		Turimonit	Medocor	Monocedocard	Ismexin	Monodur Durules	YWXYYJSYQOXTPL-SLPGGIOYSA-N	Nitramin	[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O	InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1	Promocard	Monomax	Mononit	Ismo	Sorbimon	Olicard	Imtrate	Monicor	Corangin	isosorbide mononitrate	Monoket	191.13880	Sigacora	Monosorbitrate	Ismox	Monocord	Monosorb XL 60	1,4:3,6-dianhydro-5-O-nitro-D-glucitol	isosorbidi mononitras	Monolong	Monosordil	Duride	Pertil	Uniket	Elantan	C6H9NO6	Mono Corax	Monopront	Orasorbil	Imdur	Isosorbide mononitrate	Vasdilat	mononitrate d'isosorbide	mononitrato de isosorbida				cas	16051-77-7;	;lincs	LSM-5883;	;kegg	D00630;	;formula	C6H9NO6;	;beilstein	5851319;	;drugbank	DB01020
chebi:93484				N-(1,3-benzothiazol-2-yl)-2-thiophenecarboxamide		C1=CC=C2C(=C1)N=C(S2)NC(=O)C3=CC=CS3	260.337	ZMMOBGPTOLXOEW-UHFFFAOYSA-N	C12H8N2OS2	InChI=1S/C12H8N2OS2/c15-11(10-6-3-7-16-10)14-12-13-8-4-1-2-5-9(8)17-12/h1-7H,(H,13,14,15)				lincs	LSM-3900;	;formula	C12H8N2OS2
chebi:89856				3-(Methylthio)-1-propene		CH3SCH2CH=CH2	3-(methylsulfanyl)prop-1-ene	Methylallyl sulphide	NVLPQIPTCCLBEU-UHFFFAOYSA-N	Allyl methyl sulphide	C=CCSC	Allyl methyl sulfide, 8CI	Methyl allyl sulfide	Sulfide, allyl methyl	InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3	3-(Methylthio)-1-Propene	Allyl methyl sulfide	Methyl propenyl sulfide	88.173	3-(Methylsulfanyl)-1-propene	C4H8S	3-Methylthio-1-propene	3-(Methylthio)propene	Methyl 2-propenyl sulfide		chebi:16385		cas	10152-76-8;	;hmdb	HMDB31653;	;pmid	24023812	23454028	24421258;	;formula	C4H8S
chebi:114657				6-[(phenylhydrazo)methylidene]-1-cyclohexa-2,4-dienone		InChI=1S/C13H12N2O/c16-13-9-5-4-6-11(13)10-14-15-12-7-2-1-3-8-12/h1-10,14-15H	C13H12N2O	AWSLIWUMMSIZFW-UHFFFAOYSA-N	C1=CC=C(C=C1)NNC=C2C=CC=CC2=O	212.248				lincs	LSM-26119;	;formula	C13H12N2O
chebi:6631		chebi:46156		maculosin		InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1	LSGOTAXPWMCUCK-RYUDHWBXSA-N	CYCLO-(L-TYROSINE-L-PROLINE) INHIBITOR	(3S,8aS)-3-(4-hydroxybenzyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione	Cyclo(L-Pro-L-Tyr)	C14H16N2O3	[H][C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC2=O	260.28840		chebi:46761	chebi:24613		cas	4549-02-4;	;pdbechem	TYP;	;kegg	C10605;	;formula	C14H16N2O3	260.28840;	;agr	IND20593317	IND91012774;	;pmid	16593989;	;knapsack	C00002350	C00030074;	;reaxys	5583746
chebi:87312				ethyl 3-nonenoate		184.27530	C11H20O2	ethyl non-3-enoate	KQCNXVHFHZAHDW-UHFFFAOYSA-N	CCCCCC=CCC(=O)OCC	InChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h8-9H,3-7,10H2,1-2H3		chebi:78206		reaxys	6174744;	;formula	C11H20O2
chebi:92055				7-fluoro-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one		C12H11FN2O2	InChI=1S/C12H11FN2O2/c1-17-10-4-7-6-2-3-14-12(16)11(6)15-9(7)5-8(10)13/h4-5,15H,2-3H2,1H3,(H,14,16)	COC1=C(C=C2C(=C1)C3=C(N2)C(=O)NCC3)F	XXHZZFPPMBYCIH-UHFFFAOYSA-N	234.227				lincs	LSM-2045;	;formula	C12H11FN2O2
chebi:79256				bhos#10		C[C@@H]1O[C@@H](OCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O	C15H28O7	InChI=1S/C15H28O7/c1-10-12(17)9-13(18)15(22-10)21-7-5-3-2-4-6-11(16)8-14(19)20/h10-13,15-18H,2-9H2,1H3,(H,19,20)/t10-,11+,12+,13+,15+/m0/s1	DGLIIKDKPYKHDK-KMCWBVRRSA-N	3R-hydroxy-9-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-nonanoic acid	320.37860	(3R)-9-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxynonanoic acid		chebi:61355	chebi:25384		cas	1355682-72-2;	;smid	bhos%2310%0D;	;pmid	22239548;	;formula	C15H28O7;	;reaxys	22233402
chebi:51319				vinylaziridine		C4H7N	ethenylaziridine				formula	C4H7N
chebi:110834				N-[(4S,7R,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3	BLKNSIVDUMMEFS-RNHFSVANSA-N	InChI=1S/C27H43N3O5/c1-19-14-30(15-21-9-7-6-8-10-21)20(2)17-35-24-12-11-22(28-26(31)18-33-4)13-23(24)27(32)29(3)16-25(19)34-5/h11-13,19-21,25H,6-10,14-18H2,1-5H3,(H,28,31)/t19-,20+,25+/m1/s1	C27H43N3O5	489.648		chebi:24995		lincs	LSM-22278;	;formula	C27H43N3O5
chebi:122768				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C24H39N3O4	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CCC)C)OC)C	433.585	InChI=1S/C24H39N3O4/c1-7-9-23(28)25-19-10-11-20-21(13-19)31-16-18(4)27(12-8-2)14-17(3)22(30-6)15-26(5)24(20)29/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,25,28)/t17-,18+,22+/m0/s1	CBWRNOSECAFSLQ-NJNPRVFISA-N		chebi:24995		lincs	LSM-34211;	;formula	C24H39N3O4
chebi:117071				2-[[3-(3,4-dimethoxyphenyl)-2-oxo-1-benzopyran-7-yl]oxy]acetamide		InChI=1S/C19H17NO6/c1-23-15-6-4-11(8-17(15)24-2)14-7-12-3-5-13(25-10-18(20)21)9-16(12)26-19(14)22/h3-9H,10H2,1-2H3,(H2,20,21)	355.342	C19H17NO6	OFOVBRUBBQFQJR-UHFFFAOYSA-N	COC1=C(C=C(C=C1)C2=CC3=C(C=C(C=C3)OCC(=O)N)OC2=O)OC				lincs	LSM-28518;	;formula	C19H17NO6
chebi:43314				(5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-(2,2-diphenylethyl)-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide		C31H35N7O3	(5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-(2,2-diphenylethyl)-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide	InChI=1S/C31H35N7O3/c1-20-16-27(28(39)34-24-14-12-23(13-15-24)26-17-33-29(32)35-26)38-31(41)36(30(40)37(38)18-20)19-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,16-17,23-25,27H,12-15,18-19H2,1H3,(H,34,39)(H3,32,33,35)/t23-,24-,27-/m0/s1	OVMGNVGMEOUGCS-DPZBCOQUSA-N	[H]N([H])c1nc([H])c(n1[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]2([H])C([H])=C(C([H])([H])[H])C([H])([H])n3n2c(=O)n(c3=O)C([H])([H])C([H])(c2c([H])c([H])c([H])c([H])c2[H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H]	553.65498	2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4] TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID [4-(2-AMINO-3H-IMIDAZOL-4-YL)-CYCLOHEXYL]-AMIDE		chebi:29347		pdbechem	IH3;	;formula	C31H35N7O3
chebi:27754		chebi:1208	chebi:19706		methacrylyl-CoA		Methylacrylyl-CoA	C25H40N7O17P3S	InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1	835.60936	Methacrylyl-coenzyme A	Methacrylyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}	S-methacryloyl-coenzyme-A	2-Methylprop-2-enoyl-CoA	NPALUEYCDZWBOV-NDZSKPAWSA-N	CC(=C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	S-methacryloyl-CoA		chebi:17984		pmid	10989419	11580916;	;pdbechem	2MC;	;kegg	C03460;	;formula	C25H40N7O17P3S;	;cas	6008-91-9;	;drugbank	DB01675;	;metacyc	METHACRYLYL-COA;	;reaxys	78213
chebi:119819				5-(4-chlorophenyl)-4-(4-methylbenzoyl)oxolane-2,3-dione		C18H13ClO4	CC1=CC=C(C=C1)C(=O)C2C(OC(=O)C2=O)C3=CC=C(C=C3)Cl	GYQXZEPRFQVJPO-UHFFFAOYSA-N	InChI=1S/C18H13ClO4/c1-10-2-4-11(5-3-10)15(20)14-16(21)18(22)23-17(14)12-6-8-13(19)9-7-12/h2-9,14,17H,1H3	328.747		chebi:76224		lincs	LSM-31263;	;formula	C18H13ClO4
chebi:131281				[4-[bis(4-morpholinyl)phosphoryl]-1-methyl-2-pyrrolyl]-bis(4-morpholinyl)-sulfanylidenephosphorane		InChI=1S/C21H37N5O5P2S/c1-22-19-20(32(27,23-2-10-28-11-3-23)24-4-12-29-13-5-24)18-21(22)33(34,25-6-14-30-15-7-25)26-8-16-31-17-9-26/h18-19H,2-17H2,1H3	C21H37N5O5P2S	CFHWAVVAKZUYKT-UHFFFAOYSA-N	CN1C=C(C=C1P(=S)(N2CCOCC2)N3CCOCC3)P(=O)(N4CCOCC4)N5CCOCC5	533.563				lincs	LSM-27681;	;formula	C21H37N5O5P2S
chebi:74613				Ins-1-P-Cer B/B' 36:0(1-)		IPC-B/B' 36:0(1-)	inositol-P-ceramide B/B' 36:0(1-)	O[C@H]([*])[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O	C42H83NO12P		chebi:74507		formula	C42H83NO12P
chebi:69714				Euphorbiaproliferin C		MEMULCZBXUZFOZ-XBPHKDPRSA-N	620.68460	[H][C@]12[C@@H](OC(=O)C(C)C)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)OC[C@@]3([C@@H]2OC(C)=O)C(=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O	InChI=1S/C32H44O12/c1-15(2)27(38)42-24-16(3)13-32(44-20(7)36)23(24)26(40-17(4)33)31-14-39-30(10,28(32)41-18(5)34)25(31)21(11-12-22(31)37)29(8,9)43-19(6)35/h11-12,15-16,21,23-26,28H,13-14H2,1-10H3/t16-,21-,23+,24-,25-,26+,28-,30+,31+,32+/m0/s1	3beta-O-isobutyryl-5alpha,10,14beta,15beta-tetra-O-acetyl-7-oxo-10,18-dihydromyrsinol	C32H44O12				pmid	21928782;	;formula	C32H44O12
chebi:127938				1-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-1-cyclopentyl-3-propan-2-ylurea		387.517	FQHHBQGTLDJKSJ-NJYVYQBISA-N	C22H33N3O3	CC(C)NC(=O)N(C[C@@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C3CCCC3	InChI=1S/C22H33N3O3/c1-15(2)23-22(28)24(18-11-7-8-12-18)13-19-21(17-9-5-4-6-10-17)20(14-26)25(19)16(3)27/h4-6,9-10,15,18-21,26H,7-8,11-14H2,1-3H3,(H,23,28)/t19-,20-,21+/m1/s1				lincs	LSM-39494;	;formula	C22H33N3O3
chebi:73110				ganglioside GM1(1-)		InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/p-1/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69+,70-,71-,73-/m0/s1	alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-stearoylsphingosine(1-)	GM1 ganglioside(1-)	alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-(octadecanoyl)-sphing-4-enine	QPJBWNIQKHGLAU-IQZHVAEDSA-M	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]1CO)C([O-])=O)[C@H](O)[C@H](O)CO	C73H130N3O31	1545.81480		chebi:88056	chebi:63551		formula	C73H130N3O31
chebi:2600				methylcarbamoylcarbamate		118.09130	COC(=O)NC(N)=O	C3H6N2O3	Methyl allophanate	methyl N-carbamoylcarbamate	InChI=1S/C3H6N2O3/c1-8-3(7)5-2(4)6/h1H3,(H3,4,5,6,7)	carbomethoxyurea	1-(Methoxycarbonyl)urea	Allophanic acid, methyl ester	methyl carbamoylcarbamate	ICYIIEFSHYSYRV-UHFFFAOYSA-N		chebi:23003		cas	761-89-7;	;kegg	C10899;	;reaxys	1758683;	;formula	C3H6N2O3
chebi:84759				beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-octadecanoylsphingosine		VOZHMDQUIRUFQW-LOTHNZFDSA-N	890.23500	C48H91NO13	InChI=1S/C48H91NO13/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(53)49-36(37(52)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-59-47-45(58)43(56)46(39(34-51)61-47)62-48-44(57)42(55)41(54)38(33-50)60-48/h29,31,36-39,41-48,50-52,54-58H,3-28,30,32-35H2,1-2H3,(H,49,53)/b31-29+/t36-,37+,38+,39+,41-,42-,43+,44+,45+,46+,47+,48-/m0/s1	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	N-(octadecanoyl)-1-b-lactosyl-sphing-4-enine	LacCer(d18:1/18:0)	N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadecanamide		chebi:17950		hmdb	HMDB11591;	;reaxys	9037437;	;formula	C48H91NO13;	;lipid_maps_instance	LMSP0501AB04
chebi:71594				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc		1127.99820	InChI=1S/C42H69N3O32/c1-11(51)43-21-14(54)4-41(39(65)66,74-31(21)24(58)16(56)6-46)76-34-26(60)18(8-48)70-37(28(34)62)72-30-20(10-50)69-36(64)23(45-13(3)53)33(30)73-38-29(63)35(27(61)19(9-49)71-38)77-42(40(67)68)5-15(55)22(44-12(2)52)32(75-42)25(59)17(57)7-47/h14-38,46-50,54-64H,4-10H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)(H,65,66)(H,67,68)/t14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36+,37-,38-,41-,42-/m0/s1	Neu5Acalpha2-3Galbeta1-3(Neu5Acalpha2-3Galbeta1-4)GlcNAcbeta	Neu5Aca2-3Galb1-4(Neu5Aca2-3Galb1-3)GlcNAcb	C42H69N3O32	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)]-beta-D-GlcNAc	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	MJLWBGNNRFKTKY-AAOFEPKHSA-N	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosamine				pmid	19443021	25568069;	;formula	C42H69N3O32
chebi:122180				N'-[2-(4-bromo-2-methylphenoxy)-1-oxoethyl]-2-pyrazinecarbohydrazide		InChI=1S/C14H13BrN4O3/c1-9-6-10(15)2-3-12(9)22-8-13(20)18-19-14(21)11-7-16-4-5-17-11/h2-7H,8H2,1H3,(H,18,20)(H,19,21)	365.182	C14H13BrN4O3	DQKHSRJVWSLFKR-UHFFFAOYSA-N	CC1=C(C=CC(=C1)Br)OCC(=O)NNC(=O)C2=NC=CN=C2		chebi:37622		lincs	LSM-33623;	;formula	C14H13BrN4O3
chebi:93661				5-(2-phenylethyl)-8-quinolinol		C1=CC=C(C=C1)CCC2=C3C=CC=NC3=C(C=C2)O	C17H15NO	BQZMRISVTJDRJE-UHFFFAOYSA-N	InChI=1S/C17H15NO/c19-16-11-10-14(15-7-4-12-18-17(15)16)9-8-13-5-2-1-3-6-13/h1-7,10-12,19H,8-9H2	249.308				lincs	LSM-4135;	;formula	C17H15NO
chebi:60179				alpha-D-galactosyl-(1->2)-alpha-D-galactose		InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12-/m1/s1	C12H22O11	alpha-D-Galp-(1->2)-alpha-D-Galp	Galalpha1-2Galalpha	Galalpha1->2Galalpha	2-O-alpha-D-galactopyranosyl-alpha-D-galactopyranose	alpha-D-Gal-(1->2)-alpha-D-Gal	OC[C@H]1O[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O	342.29650	alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranose	HIWPGCMGAMJNRG-OBXYLZGFSA-N		chebi:59432		beilstein	4845053;	;formula	C12H22O11
chebi:337298				abarelix		N-acetyl-3-(2-naphthyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-N-methyl-L-tyrosyl-D-asparginyl-L-leucyl-N(6)-isopropyl-L-lysyl-L-prolyl-D-alaninamide	AIWRTTMUVOZGPW-HSPKUQOVSA-N	CC(C)C[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O	abarelix	1416.06300	C72H95ClN14O14	InChI=1S/C72H95ClN14O14/c1-41(2)32-54(64(93)80-53(17-10-11-30-77-42(3)4)72(101)87-31-13-18-60(87)69(98)78-43(5)63(75)92)81-68(97)58(38-62(74)91)84-70(99)61(37-46-22-27-52(90)28-23-46)86(7)71(100)59(40-88)85-67(96)57(36-48-14-12-29-76-39-48)83-66(95)56(34-45-20-25-51(73)26-21-45)82-65(94)55(79-44(6)89)35-47-19-24-49-15-8-9-16-50(49)33-47/h8-9,12,14-16,19-29,33,39,41-43,53-61,77,88,90H,10-11,13,17-18,30-32,34-38,40H2,1-7H3,(H2,74,91)(H2,75,92)(H,78,98)(H,79,89)(H,80,93)(H,81,97)(H,82,94)(H,83,95)(H,84,99)(H,85,96)/t43-,53+,54+,55-,56-,57-,58-,59+,60+,61+/m1/s1		chebi:15841		wikipedia	Abarelix;	;beilstein	8895061;	;kegg	D02738;	;formula	C72H95ClN14O14;	;cas	183552-38-7;	;drugbank	DB00106;	;pmid	11462984
chebi:62026				2,5-dioxo-1-pyrrolidinyl 6-(6-\{3-[(progesterone-4-yl)thiopropionyl]aminohexanoyl\}amino)hexanoate		[H][C@@]12CCC3=C(SCCC(=O)NCCCCCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O	6-({3-[(3,20-dioxopregn-4-en-4-yl)sulfanyl]propanoyl}amino)-N-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}hexanamide	2,5-dioxo-1-pyrrolidinyl 6-(6-{3-[(pregn-4-ene-3,20-dione-4-yl)thiopropanoyl]aminohexanoyl}amino)hexanoate	InChI=1S/C40H59N3O8S/c1-26(44)28-14-15-29-27-12-13-31-38(32(45)19-22-40(31,3)30(27)18-21-39(28,29)2)52-25-20-34(47)42-24-8-4-6-10-33(46)41-23-9-5-7-11-37(50)51-43-35(48)16-17-36(43)49/h27-30H,4-25H2,1-3H3,(H,41,46)(H,42,47)/t27-,28+,29-,30-,39+,40+/m0/s1	C40H59N3O8S	741.97700	2,5-dioxo-1-pyrrolidinyl 6-(6-{3-[(progesterone-4-yl)thiopropanoyl]aminohexanoyl}amino)hexanoate	2,5-dioxo-1-pyrrolidinyl 6-(6-{3-[(pregn-4-ene-3,20-dione-4-yl)thiopropionyl]aminohexanoyl}amino)hexanoate	XNLGAWHPZFZIKL-IZFKZPRQSA-N		chebi:36885	chebi:62027	chebi:47909		pmid	11996928;	;formula	C40H59N3O8S;	;reaxys	9248002
chebi:126051				N-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		C36H55N3O6S	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CCCCC4	InChI=1S/C36H55N3O6S/c1-26-14-17-32(18-15-26)46(42,43)37-31-16-19-34-33(21-31)36(41)39(28(3)25-40)22-27(2)35(44-20-10-9-11-29(4)45-34)24-38(5)23-30-12-7-6-8-13-30/h14-19,21,27-30,35,37,40H,6-13,20,22-25H2,1-5H3/t27-,28+,29-,35+/m0/s1	YKADZYQVAJPHMU-LQHHRKQYSA-N	657.906		chebi:24995		lincs	LSM-37618;	;formula	C36H55N3O6S
chebi:103382				1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C	C27H46N4O5	506.679	InChI=1S/C27H46N4O5/c1-18(2)28-27(34)29-22-11-12-24-23(14-22)26(33)31(20(4)17-32)15-19(3)25(16-30(6)7)35-13-9-8-10-21(5)36-24/h11-12,14,18-21,25,32H,8-10,13,15-17H2,1-7H3,(H2,28,29,34)/t19-,20+,21-,25+/m1/s1	YWYDVFGOYOJBGO-QDMVCWPOSA-N		chebi:24995		lincs	LSM-14726;	;formula	C27H46N4O5
chebi:38992				9-anthrylborylene		188.03226	[B]c1c2ccccc2cc2ccccc12	anthracen-9-ylboranylidene	WOABNTQAIWPPNC-UHFFFAOYSA-N	InChI=1S/C14H9B/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H	C14H9B		chebi:38981		beilstein	9999152;	;formula	C14H9B
chebi:53422				polysorbate		polysorbates	tweens		chebi:46793		wikipedia	Polysorbate
chebi:116885				4-(2-oxo-1-benzopyran-3-yl)-N-(3-pyridinylmethyl)benzamide		URSBOPHGBVVHIJ-UHFFFAOYSA-N	C22H16N2O3	InChI=1S/C22H16N2O3/c25-21(24-14-15-4-3-11-23-13-15)17-9-7-16(8-10-17)19-12-18-5-1-2-6-20(18)27-22(19)26/h1-13H,14H2,(H,24,25)	356.375	C1=CC=C2C(=C1)C=C(C(=O)O2)C3=CC=C(C=C3)C(=O)NCC4=CN=CC=C4				lincs	LSM-28336;	;formula	C22H16N2O3
chebi:130742				N-[[(2R,3S,4S)-1-acetyl-3-[4-(3-cyanophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylacetamide		InChI=1S/C23H25N3O3/c1-15(28)25(3)13-21-23(22(14-27)26(21)16(2)29)19-9-7-18(8-10-19)20-6-4-5-17(11-20)12-24/h4-11,21-23,27H,13-14H2,1-3H3/t21-,22+,23-/m0/s1	CC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=C(C=C2)C3=CC=CC(=C3)C#N)CN(C)C(=O)C	JPEKQWMSQCEZSD-ZRBLBEILSA-N	391.464	C23H25N3O3		chebi:18379		lincs	LSM-42291;	;formula	C23H25N3O3
chebi:113553				6,7-dichloro-1,4-dihydroquinoxaline-2,3-dione		C8H4Cl2N2O2	C1=C2C(=CC(=C1Cl)Cl)NC(=O)C(=O)N2	InChI=1S/C8H4Cl2N2O2/c9-3-1-5-6(2-4(3)10)12-8(14)7(13)11-5/h1-2H,(H,11,13)(H,12,14)	231.036	AVBSIKMUAFYZAV-UHFFFAOYSA-N				lincs	LSM-24979;	;formula	C8H4Cl2N2O2
chebi:87193				2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein		phloxine B free acid	C20H4Br4Cl4O5	2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid	OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c(O)c(Br)c2oc2c(Br)c(=O)c(Br)cc12	InChI=1S/C20H4Br4Cl4O5/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29/h1-2,29H,(H,31,32)	acid red 92 (free acid form)	785.67100	RIVZUHBWXRGVOG-UHFFFAOYSA-N		chebi:26888	chebi:22723		reaxys	1277417;	;formula	C20H4Br4Cl4O5
chebi:111473				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		NQJCYDIBEOZMBZ-MRUHUIDDSA-N	C23H35N3O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CNC)[C@H](C)CO	417.543	InChI=1S/C23H35N3O4/c1-15-13-26(16(2)14-27)23(29)19-11-18(9-10-20(19)30-21(15)12-24-3)25-22(28)17-7-5-4-6-8-17/h9-11,15-17,21,24,27H,4-8,12-14H2,1-3H3,(H,25,28)/t15-,16+,21-/m0/s1				lincs	LSM-22929;	;formula	C23H35N3O4
chebi:79275				(3R)-3,11-dihydroxyundecanoic acid		C11H22O4	(3R)-3,11-dihydroxyhendecanoic acid	InChI=1S/C11H22O4/c12-8-6-4-2-1-3-5-7-10(13)9-11(14)15/h10,12-13H,1-9H2,(H,14,15)/t10-/m1/s1	AJJSOJHMFKDGHU-SNVBAGLBSA-N	OCCCCCCCC[C@@H](O)CC(O)=O	218.29000		chebi:85678	chebi:59554	chebi:10615	chebi:35972		formula	C11H22O4
chebi:77728				bergaptol(1-)		GIJHDGJRTUSBJR-UHFFFAOYSA-M	7-oxo-7H-furo[3,2-g]chromen-4-olate	201.15550	[O-]c1c2ccoc2cc2oc(=O)ccc12	C11H5O4	bergaptol	InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H/p-1				formula	C11H5O4
chebi:95090				2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methyl-2-pyrazinyl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide		XGPBJCHFROADCK-UHFFFAOYSA-N	513.616	InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36)	CC1=CN=C(C=N1)CNC(=O)C2=C3N(C4=CC=CC=C4S3)C5=C(C2=O)C=CC(=N5)N6CCCN(CC6)C	C27H27N7O2S				lincs	LSM-6342;	;formula	C27H27N7O2S
chebi:62129				phosphocerebroside		phosphogycosylceramide	phosphogycosylceramides	phosphocerebrosides		chebi:17761		
chebi:63802				9-cis-4-hydroxyretinoic acid		KGUMXGDKXYTTEY-NAXRMXIQSA-N	InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7-,15-13+	(9cis)-4-hydroxyretinoic acid	C20H28O3	CC(\\C=C\\C1=C(C)C(O)CCC1(C)C)=C\\C=C\\C(C)=C\\C(O)=O	4-hydroxy-9-cis-retinoic acid	316.43450				reaxys	9576608;	;formula	C20H28O3
chebi:78218				1-(alk-1-enyl)-2-acetyl-sn-glycero-3-phosphoethanolamine zwitterion		CC(=O)O[C@H](COC=C[*])COP([O-])(=O)OCC[NH3+]	1-O-(alk-1-enyl)-2-acetyl-sn-glycero-3-phosphoethanolamine	1-alkenyl-2-acetyl-sn-glycero-3-phosphoethanolamine zwitterion	C9H17NO7PR		chebi:60260		pmid	10085103;	;formula	C9H17NO7PR
chebi:115726				4-amino-5-cyano-2-(1-naphthalenylmethylthio)-3-azaspiro[5.5]undeca-2,4-diene-1-carboxamide		404.530	C23H24N4OS	VCRLZNBGAQEQIJ-UHFFFAOYSA-N	InChI=1S/C23H24N4OS/c24-13-18-20(25)27-22(19(21(26)28)23(18)11-4-1-5-12-23)29-14-16-9-6-8-15-7-2-3-10-17(15)16/h2-3,6-10,19H,1,4-5,11-12,14,25H2,(H2,26,28)	C1CCC2(CC1)C(C(=NC(=C2C#N)N)SCC3=CC=CC4=CC=CC=C43)C(=O)N				lincs	LSM-27183;	;formula	C23H24N4OS
chebi:117579				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		InChI=1S/C17H24N2O6S/c1-19(2)16(21)8-11-7-13-12-6-10(18-26(3,22)23)4-5-14(12)25-17(13)15(9-20)24-11/h4-6,11,13,15,17-18,20H,7-9H2,1-3H3/t11-,13+,15-,17-/m0/s1	ILXKPNUBZXTBRO-QOOGKBOQSA-N	384.449	CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	C17H24N2O6S		chebi:35358		lincs	LSM-29028;	;formula	C17H24N2O6S
chebi:27678		chebi:23537	chebi:10504		dTDP-3-dehydro-6-deoxy-alpha-D-glucose		dTDP-3-oxo-6-deoxy-D-glucose	dTDP-3-oxo-6-deoxy-alpha-D-glucose	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O	C16H24N2O15P2	InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11-,13-,15-/m1/s1	GTUIYEAZCHHLMA-BGLXAFIRSA-N	thymidine 5'-[3-(6-deoxy-alpha-D-ribo-hexopyranosyl-3-ulose) dihydrogen diphosphate]	dTDP-3-keto-6-deoxy-alpha-D-glucose	546.31376				kegg	C11908;	;reaxys	7326244;	;formula	C16H24N2O15P2;	;pmid	17209568
chebi:88275				antelmycin		O1[C@]([C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](N)[C@H]2O)CO)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)([C@@H](N)[C@H](O)[C@@H](O)[C@@H]1N3C(=O)N=C(N)C=C3)[H]	antelmicina	antelmycin	antelmycine	L 33876	C21H37N5O14	1-N-(2-O-(3-Amino-3-deoxy-beta-D-glucopyranosyl)-4-amino-4-deoxy-D-glycero-D-galacto-D-gluco-beta-D-undecapyranosyl)cytosine	NSC 337588	InChI=1S/C21H37N5O14/c22-7-1-2-26(21(37)25-7)19-16(36)12(32)9(24)17(39-19)18(15(35)14(34)10(30)5(29)3-27)40-20-13(33)8(23)11(31)6(4-28)38-20/h1-2,5-6,8-20,27-36H,3-4,23-24H2,(H2,22,25,37)/t5-,6-,8+,9+,10-,11-,12+,13-,14+,15+,16-,17+,18-,19-,20+/m1/s1	Anthelmycin	Antibiotic 33876	583.544	antelmycinum	VQQSDVBOXQHCHU-SKPOXZENSA-N	Hikizimycin				kegg	D02951;	;formula	C21H37N5O14;	;cas	12706-94-4;	;patent	US3143467;	;pmid	14171214	903851	371683	4754193	16196060	5047747	4616934	5572754;	;knapsack	C00018715;	;reaxys	4284256
chebi:744				16-hydroxyphorbol 13-decanoate 12-palmitate		C38H60O9	[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@]1(OC(C)=O)[C@@]2([H])[C@@]1(C)CO	(1S,1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acetoxy-4a,7b-dihydroxy-1,3-bis(hydroxymethyl)-1,6,8-trimethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl hexadecanoate	660.87760	Croton factor F1	InChI=1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3/t26-,29+,30-,32-,34-,35-,36-,37-,38-/m1/s1	12-O-hexadecanoyl-16-hydroxyphorbol-13-acetate	12-O-Palmitoyl-16-hydroxyphorbol 13-acetate	DYHBGVHTKOPQDM-SGPTVBMASA-N		chebi:37532		beilstein	2320230;	;kegg	C09153;	;formula	C38H60O9;	;cas	53202-98-5;	;reaxys	2320230;	;knapsack	C00003464
chebi:124958				trimethyl-[[3-[3-[(trimethylammonio)methyl]phenyl]azophenyl]methyl]ammonium		C[N+](C)(C)CC1=CC(=CC=C1)N=NC2=CC=CC(=C2)C[N+](C)(C)C	InChI=1S/C20H30N4/c1-23(2,3)15-17-9-7-11-19(13-17)21-22-20-12-8-10-18(14-20)16-24(4,5)6/h7-14H,15-16H2,1-6H3/q+2	C20H30N4	326.480	KCOSVQHBILQVFB-UHFFFAOYSA-N				lincs	LSM-36417;	;formula	C20H30N4
chebi:109520				N-(5-quinolinyl)-2-benzofurancarboxamide		WQBCPNHKOYADJN-UHFFFAOYSA-N	288.301	InChI=1S/C18H12N2O2/c21-18(17-11-12-5-1-2-9-16(12)22-17)20-15-8-3-7-14-13(15)6-4-10-19-14/h1-11H,(H,20,21)	C18H12N2O2	C1=CC=C2C(=C1)C=C(O2)C(=O)NC3=CC=CC4=C3C=CC=N4				lincs	LSM-20918;	;formula	C18H12N2O2
chebi:88260				(9Z)-octadec-9-en-12-ynoyl-containing glycerolipid		C(CCCCC(=O)*)CC/C=C\\CC#CCCCCC	a (9Z)-octadec-9-en-12-ynoyl-containing glycerolipid	C18H29OR	261.423		chebi:33308		formula	C18H29OR
chebi:102242				(3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-[3-(4-morpholinyl)propyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		608.769	LANWNDDZUXSLHG-CSOJFCJSSA-N	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)F)C(=O)NCCCN5CCOCC5	InChI=1S/C33H41FN4O4S/c1-33(2,3)43(41)38-22-26-21-28(32(40)35-12-6-13-37-14-17-42-18-15-37)36-31(30(26)29(38)11-16-39)25-9-4-7-23(19-25)24-8-5-10-27(34)20-24/h4-5,7-10,19-21,29,39H,6,11-18,22H2,1-3H3,(H,35,40)/t29-,43?/m1/s1	C33H41FN4O4S				lincs	LSM-13598;	;formula	C33H41FN4O4S
chebi:120808				N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-oxolanecarboxamide		C1CCC2=C(CC1)SC(=C2C#N)NC(=O)C3CCCO3	C15H18N2O2S	RQVDZGHFHUOFIU-UHFFFAOYSA-N	InChI=1S/C15H18N2O2S/c16-9-11-10-5-2-1-3-7-13(10)20-15(11)17-14(18)12-6-4-8-19-12/h12H,1-8H2,(H,17,18)	290.382				lincs	LSM-32251;	;formula	C15H18N2O2S
chebi:113219				2,4-dichloro-N-[2,4,6-trioxo-1-(phenylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide		InChI=1S/C21H13Cl2F3N4O4/c22-11-6-7-12(13(23)8-11)16(31)29-20(21(24,25)26)14-15(27-18(20)33)30(19(34)28-17(14)32)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,27,33)(H,29,31)(H,28,32,34)	C21H13Cl2F3N4O4	C1=CC=C(C=C1)CN2C3=C(C(=O)NC2=O)C(C(=O)N3)(C(F)(F)F)NC(=O)C4=C(C=C(C=C4)Cl)Cl	OHLMTMVIJJPTHW-UHFFFAOYSA-N	513.254		chebi:51569		lincs	LSM-24630;	;formula	C21H13Cl2F3N4O4
chebi:50899		chebi:39989		3-cyclopentylpropionic acid		3-CYCLOPENTYL-PROPIONIC ACID	ZRPLANDPDWYOMZ-UHFFFAOYSA-N	3-cyclopentylpropanoic acid	Cyclopentanepropionic acid	InChI=1S/C8H14O2/c9-8(10)6-5-7-3-1-2-4-7/h7H,1-6H2,(H,9,10)	OC(=O)CCC1CCCC1	C8H14O2	cyclopentylpropionic acid	Cyclopentanepropanoic acid	142.19560		chebi:25384		cas	140-77-2;	;beilstein	1929215;	;reaxys	1929215;	;formula	C8H14O2
chebi:28868		chebi:4985	chebi:13634	chebi:24022		fatty acid anion		acido graso anionico	anion de l'acide gras	acidos grasos anionicos	Fatty acid anion	a fatty acid	[O-]C([*])=O	Fettsaeureanionen	Alkanate	44.00950	fatty acid anions	Fettsaeureanion	CO2R		chebi:35757		kegg	C02403;	;pmid	18628202;	;formula	CO2R
chebi:101602				(2R,3R,3aS,9bS)-1-ethyl-7-(3-fluorophenyl)-3-(hydroxymethyl)-2-[oxo(1-piperidinyl)methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		C25H30FN3O3	InChI=1S/C25H30FN3O3/c1-2-28-22-19(20(15-30)23(28)25(32)27-11-4-3-5-12-27)14-29-21(22)10-9-18(24(29)31)16-7-6-8-17(26)13-16/h6-10,13,19-20,22-23,30H,2-5,11-12,14-15H2,1H3/t19-,20-,22+,23-/m1/s1	CCN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC(=CC=C4)F)[C@H]([C@@H]1C(=O)N5CCCCC5)CO	439.523	IVBSCMTWKAMHGA-YXPKMTABSA-N				lincs	LSM-12965;	;formula	C25H30FN3O3
chebi:105241				4-(trifluoromethyl)benzoic acid [1-(2,4-dimethyl-5-oxazolyl)ethylideneamino] ester		326.271	CC1=C(OC(=N1)C)C(=NOC(=O)C2=CC=C(C=C2)C(F)(F)F)C	C15H13F3N2O3	InChI=1S/C15H13F3N2O3/c1-8-13(22-10(3)19-8)9(2)20-23-14(21)11-4-6-12(7-5-11)15(16,17)18/h4-7H,1-3H3	PABUSPRRAJSSJE-UHFFFAOYSA-N				lincs	LSM-16604;	;formula	C15H13F3N2O3
chebi:41207				3-[(Z)-amino(imino)methyl]-N-[2-(4-benzoyl-1-piperidinyl)-2-oxo-1-phenylethyl]benzamide		3-carbamimidoyl-N-{(1R)-2-oxo-1-phenyl-2-[4-(phenylcarbonyl)piperidin-1-yl]ethyl}benzamide	C28H28N4O3	[H]\\N=C(\\N([H])[H])c1c([H])c([H])c([H])c(c1[H])C(=O)N([H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])(C(=O)c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]	InChI=1S/C28H28N4O3/c29-26(30)22-12-7-13-23(18-22)27(34)31-24(19-8-3-1-4-9-19)28(35)32-16-14-21(15-17-32)25(33)20-10-5-2-6-11-20/h1-13,18,21,24H,14-17H2,(H3,29,30)(H,31,34)/t24-/m1/s1	468.54708	SEXVRUMCMJFNTJ-XMMPIXPASA-N	3-[(Z)-amino(imino)methyl]-N-[2-(4-benzoyl-1-piperidinyl)-2-oxo-1-phenylethyl]benzamide		chebi:22702		pdbechem	BPO;	;formula	C28H28N4O3
chebi:121031				6-tert-butyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile		C11H11F3N2O	244.213	InChI=1S/C11H11F3N2O/c1-10(2,3)8-4-7(11(12,13)14)6(5-15)9(17)16-8/h4H,1-3H3,(H,16,17)	QVFWPGJSZRZLAM-UHFFFAOYSA-N	CC(C)(C)C1=CC(=C(C(=O)N1)C#N)C(F)(F)F		chebi:18379		lincs	LSM-32474;	;formula	C11H11F3N2O
chebi:88368				DG(18:1(11Z)/14:1(9Z)/0:0)		Diacylglycerol(18:1/14:1)	Diacylglycerol	DAG(18:1n7/14:1n5)	Diglyceride	DG(18:1/14:1)	Diacylglycerol(18:1n7/14:1n5)	(2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl (11Z)-octadec-11-enoate	C35H64O5	1-Vaccenoyl-2-myristoleoyl-sn-glycerol	Diacylglycerol(18:1w7/14:1w5)	DAG(32:2)	564.881	Diacylglycerol(32:2)	DG(18:1w7/14:1w5)	DAG(18:1w7/14:1w5)	DG(32:2)	InChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h10,12-13,15,33,36H,3-9,11,14,16-32H2,1-2H3/b12-10-,15-13-/t33-/m0/s1	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])O	DG(18:1n7/14:1n5)	DAG(18:1/14:1)	DYCDNJCBFMRHHF-HEMZHSSGSA-N		chebi:18035		hmdb	HMDB07183;	;pmid	20671299;	;formula	C35H64O5
chebi:108083				N-[3-[[diethylamino(sulfanylidene)methyl]thio]-1-oxopropyl]carbamic acid (4-propan-2-ylphenyl) ester		InChI=1S/C18H26N2O3S2/c1-5-20(6-2)18(24)25-12-11-16(21)19-17(22)23-15-9-7-14(8-10-15)13(3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,19,21,22)	C18H26N2O3S2	382.543	NUEOQLXPVLVOIQ-UHFFFAOYSA-N	CCN(CC)C(=S)SCCC(=O)NC(=O)OC1=CC=C(C=C1)C(C)C				lincs	LSM-19460;	;formula	C18H26N2O3S2
chebi:116337				N-(4-amino-9,10-dioxo-1-anthracenyl)benzamide		InChI=1S/C21H14N2O3/c22-15-10-11-16(23-21(26)12-6-2-1-3-7-12)18-17(15)19(24)13-8-4-5-9-14(13)20(18)25/h1-11H,22H2,(H,23,26)	C21H14N2O3	342.348	PXNNPGGYHAWDJW-UHFFFAOYSA-N	C1=CC=C(C=C1)C(=O)NC2=C3C(=C(C=C2)N)C(=O)C4=CC=CC=C4C3=O		chebi:22580		lincs	LSM-27791;	;formula	C21H14N2O3
chebi:106112				1-[[(2S,3R)-8-(2-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		CCCNC(=O)N(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC=C3F)[C@@H](C)CO)C	472.553	InChI=1S/C25H33FN4O4/c1-5-10-27-25(33)29(4)14-22-16(2)13-30(17(3)15-31)24(32)20-11-18(12-28-23(20)34-22)19-8-6-7-9-21(19)26/h6-9,11-12,16-17,22,31H,5,10,13-15H2,1-4H3,(H,27,33)/t16-,17+,22-/m1/s1	OSFPASGWEYOZJM-HYFFOGBASA-N	C25H33FN4O4				lincs	LSM-17473;	;formula	C25H33FN4O4
chebi:114356				5-hydroxy-1-methyl-4-(4-morpholinylmethyl)-2-[(phenylthio)methyl]-3-indolecarboxylic acid ethyl ester		C24H28N2O4S	InChI=1S/C24H28N2O4S/c1-3-30-24(28)23-20(16-31-17-7-5-4-6-8-17)25(2)19-9-10-21(27)18(22(19)23)15-26-11-13-29-14-12-26/h4-10,27H,3,11-16H2,1-2H3	CCOC(=O)C1=C(N(C2=C1C(=C(C=C2)O)CN3CCOCC3)C)CSC4=CC=CC=C4	MOYCVQNAQRFXAY-UHFFFAOYSA-N	440.557		chebi:46867		lincs	LSM-25816;	;formula	C24H28N2O4S
chebi:73601				Lys-Asp		K-D	lysylaspartic acid	C10H19N3O5	NCCCC[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O	InChI=1S/C10H19N3O5/c11-4-2-1-3-6(12)9(16)13-7(10(17)18)5-8(14)15/h6-7H,1-5,11-12H2,(H,13,16)(H,14,15)(H,17,18)/t6-,7-/m0/s1	CIOWSLJGLSUOME-BQBZGAKWSA-N	261.27500	L-Lys-L-Asp	KD	L-lysyl-L-aspartic acid		chebi:46761		hmdb	HMDB28947;	;reaxys	1714735;	;formula	C10H19N3O5
chebi:64972				3-hydroxyhexacosanoyl-CoA		GBMJOTOUUWGTIA-HSPCTEKSSA-N	1162.20800	3-hydroxyhexacosanoyl-coenzyme A	InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t35?,36-,40-,41-,42+,46-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyhexacosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C47H86N7O18P3S	CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:20060		formula	C47H86N7O18P3S
chebi:99060				LSM-10439		598.690	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)C6=CC=CC=C6N2C)[C@H](C)CO	C34H38N4O6	InChI=1S/C34H38N4O6/c1-21-16-38(22(2)18-39)33(40)32-31(26-11-7-8-12-27(26)37(32)4)25-10-6-5-9-23(25)19-42-30(21)17-36(3)34(41)35-24-13-14-28-29(15-24)44-20-43-28/h5-15,21-22,30,39H,16-20H2,1-4H3,(H,35,41)/t21-,22+,30-/m0/s1	KFLLAZWDLYDTFJ-ZQLNOWDWSA-N		chebi:46867		lincs	LSM-10439;	;formula	C34H38N4O6
chebi:89892				PC(o-16:1(9Z)/18:0)		PC(16:1w7/18:0)	GPCho(34:1)	GPCho(16:1w7/18:0)	GPCho(16:1/18:0)	GPCho(16:1n7/18:0)	PC(34:1)	Lecithin	Phosphatidylcholine(16:1w7/18:0)	InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h17,19,41H,6-16,18,20-40H2,1-5H3/b19-17-/t41-/m1/s1	PC(O-34:1)	Phosphatidylcholine(16:1/18:0)	O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCCCCCCCCCCC)=O)[H])CCCCCCCC/C=C\\CCCCCC	Phosphatidylcholine(34:1)	746.094	C42H84NO7P	Phosphatidylcholine(16:1n7/18:0)	PC(16:1/18:0)	PC ae C34:1	1-Palmitoleyl-2-stearoyl-sn-glycero-3-phosphocholine	(2-{[(2R)-3-[(9Z)-hexadec-9-en-1-yloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	SVSLBZPEDBYFGG-HVLKLTLRSA-N	PC(16:1n7/18:0)		chebi:36313		hmdb	HMDB13412;	;pmid	24023812;	;formula	C42H84NO7P
chebi:100712				2-[(1S,3S,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		C24H30N2O5	YXRWVZTUBKEEPU-ITNQAFBNSA-N	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=C4OC	InChI=1S/C24H30N2O5/c1-26(2)16-8-9-21-18(10-16)19-11-17(30-22(14-27)24(19)31-21)12-23(28)25-13-15-6-4-5-7-20(15)29-3/h4-10,17,19,22,24,27H,11-14H2,1-3H3,(H,25,28)/t17-,19+,22-,24-/m0/s1	426.506				lincs	LSM-12086;	;formula	C24H30N2O5
chebi:99667				N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C	C27H35N3O5	OTFQVXLKCTXKNS-JXQFQVJHSA-N	InChI=1S/C27H35N3O5/c1-6-25(31)30-15-18(2)24(34-5)16-29(4)27(33)22-13-12-21(14-23(22)35-17-19(30)3)28-26(32)20-10-8-7-9-11-20/h7-14,18-19,24H,6,15-17H2,1-5H3,(H,28,32)/t18-,19-,24-/m0/s1	481.585		chebi:24995		lincs	LSM-11046;	;formula	C27H35N3O5
chebi:39099				calcium(1+)		Ca	calcium(I) cation	calcium ion (1+)	40.07800	calcium(1+) ion	Ca(+)	InChI=1S/Ca/q+1	[Ca+]	calcium cation	calcium(1+)	JDMNMMCDWTVNSP-UHFFFAOYSA-N	calcium monocation		chebi:39123		cas	14102-48-8;	;gmelin	75319;	;formula	Ca
chebi:65513				brasilicardin A		C45H68N2O16	[H][C@@]1(C[C@]2(C)[C@]([H])(CC[C@@]3(C)[C@H](C[C@H](OC)[C@H](N)C(O)=O)C(C)=CC[C@]23[H])C(C)(C)[C@@H]1O)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2cccc(O)c2)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O	893.02520	InChI=1S/C45H68N2O16/c1-20-12-13-30-44(6,25(20)17-26(58-8)31(46)39(55)56)15-14-29-43(4,5)38(54)27(18-45(29,30)7)60-42-35(53)37(36(21(2)59-42)62-40(57)23-10-9-11-24(50)16-23)63-41-32(47-22(3)49)34(52)33(51)28(19-48)61-41/h9-12,16,21,25-38,41-42,48,50-54H,13-15,17-19,46H2,1-8H3,(H,47,49)(H,55,56)/t21-,25+,26-,27-,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38+,41-,42-,44-,45+/m0/s1	SAZHWKBRJJLWKC-YFSQLXLCSA-N		chebi:36054	chebi:83925	chebi:28401		chemspider	8638849;	;pmid	10724013	10092191	11672311	17113997	18503195	21678905	15698766;	;formula	C45H68N2O16;	;reaxys	8534969
chebi:115063				3-(4-acetylphenyl)-1-(phenylmethyl)-1-propylthiourea		InChI=1S/C19H22N2OS/c1-3-13-21(14-16-7-5-4-6-8-16)19(23)20-18-11-9-17(10-12-18)15(2)22/h4-12H,3,13-14H2,1-2H3,(H,20,23)	CCCN(CC1=CC=CC=C1)C(=S)NC2=CC=C(C=C2)C(=O)C	326.458	BAQJEWUWFZYGBK-UHFFFAOYSA-N	C19H22N2OS		chebi:76224		lincs	LSM-26525;	;formula	C19H22N2OS
chebi:96199				N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@H]1CN(C)C(=O)CN4CCOCC4)[C@@H](C)CO	498.576	KCOGFDLBSVUITM-SPEDKVCISA-N	C25H34N6O5	InChI=1S/C25H34N6O5/c1-17-12-31(18(2)15-32)25(34)21-8-19(20-9-26-16-27-10-20)11-28-24(21)36-22(17)13-29(3)23(33)14-30-4-6-35-7-5-30/h8-11,16-18,22,32H,4-7,12-15H2,1-3H3/t17-,18-,22-/m0/s1				lincs	LSM-7578;	;formula	C25H34N6O5
chebi:89405				3-Methoxy-4-hydroxyphenylglycol glucuronide		C15H20O10	(2S,3S,4S,5R,6S)-6-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	InChI=1S/C15H20O10/c1-23-9-4-6(7(17)5-16)2-3-8(9)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,7,10-13,15-20H,5H2,1H3,(H,21,22)/t7?,10-,11-,12+,13-,15+/m0/s1	VMWCOZPKGQMCRO-UICVJNQZSA-N	MHPG glucuronide	O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)C(=O)O)C=2C(=CC(=CC2)C(CO)O)OC	360.314		chebi:24302		cas	52002-41-2;	;hmdb	HMDB00496;	;metacyc	Beta-D-Glucuronides;	;formula	C15H20O10;	;pmid	3122251	5806107	8396844	528605	6403958
chebi:84616				3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA		InChI=1S/C43H66N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-23,26-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1	CJJBDUCNUMWUJX-ZKTJOKCMSA-N	C43H66N7O18P3S	1094.00700	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-oxo-23,24-bisnorchol-4-en-22-oyl-coenzyme A		chebi:52135		metacyc	CPD-13700;	;formula	C43H66N7O18P3S;	;reaxys	22568822
chebi:106575				2-methoxy-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=NC=CN=C3	499.560	C25H33N5O6	QEZINBTXCCLULH-HOIFWPIMSA-N	InChI=1S/C25H33N5O6/c1-16-12-30(25(33)20-11-26-8-9-27-20)17(2)14-36-21-7-6-18(28-23(31)15-34-4)10-19(21)24(32)29(3)13-22(16)35-5/h6-11,16-17,22H,12-15H2,1-5H3,(H,28,31)/t16-,17-,22-/m0/s1		chebi:24995		lincs	LSM-17933;	;formula	C25H33N5O6
chebi:110162				8-(4-aminophenyl)-5-methyl-N-propyl-5H-[1,3]dioxolo[4,5-g]phthalazine-6-carboxamide		366.414	C20H22N4O3	CCCNC(=O)N1C(C2=CC3=C(C=C2C(=N1)C4=CC=C(C=C4)N)OCO3)C	OFUDZKKOKPGXOH-UHFFFAOYSA-N	InChI=1S/C20H22N4O3/c1-3-8-22-20(25)24-12(2)15-9-17-18(27-11-26-17)10-16(15)19(23-24)13-4-6-14(21)7-5-13/h4-7,9-10,12H,3,8,11,21H2,1-2H3,(H,22,25)				lincs	LSM-21589;	;formula	C20H22N4O3
chebi:2986				Balfourodinium		OQZCPLGYHZLFBM-CYBMUJFWSA-N	COc1cccc2c(OC)c3C[C@@H](Oc3[n+](C)c12)C(C)(C)O	InChI=1S/C17H22NO4/c1-17(2,19)13-9-11-15(21-5)10-7-6-8-12(20-4)14(10)18(3)16(11)22-13/h6-8,13,19H,9H2,1-5H3/q+1/t13-/m1/s1	C17H22NO4	Balfourodinium	304.362				cas	38487-24-0;	;kegg	C10648;	;knapsack	C00002141;	;formula	C17H22NO4
chebi:2881				asperuloside		InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1	[H][C@]12OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]([H])(C(COC(C)=O)=C1)[C@]23[H]	IBIPGYWNOBGEMH-DILZHRMZSA-N	C18H22O11	[(2aS,4aS,5S,7bS)-5-(beta-D-glucopyranosyloxy)-1-oxo-2a,4a,5,7b-tetrahydro-1H-2,6-dioxacyclopenta[cd]inden-4-yl]methyl acetate	414.36070		chebi:37581	chebi:47622	chebi:22798		kegg	C09769;	;formula	C18H22O11;	;cas	14259-45-1;	;patent	JP2009209088;	;pmid	14220867	14220877	4391591	17396882	14915952	5815526;	;knapsack	C00003072;	;reaxys	1302815
chebi:104818				4,4,4-trifluoro-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		622.720	InChI=1S/C32H45F3N4O5/c1-22-18-39(23(2)21-40)31(42)27-17-26(37-30(41)10-13-32(33,34)35)8-9-28(27)44-24(3)7-5-6-16-43-29(22)20-38(4)19-25-11-14-36-15-12-25/h8-9,11-12,14-15,17,22-24,29,40H,5-7,10,13,16,18-21H2,1-4H3,(H,37,41)/t22-,23-,24-,29+/m0/s1	C32H45F3N4O5	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	CWMFJYTZROJEEY-HGPRPZRGSA-N		chebi:24995		lincs	LSM-16181;	;formula	C32H45F3N4O5
chebi:111420				N-(3-dibenzofuranyl)-2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]benzamide		478.540	InChI=1S/C30H26N2O4/c1-18-14-19(2)29(20(3)15-18)32-28(33)17-35-25-10-6-5-9-24(25)30(34)31-21-12-13-23-22-8-4-7-11-26(22)36-27(23)16-21/h4-16H,17H2,1-3H3,(H,31,34)(H,32,33)	C30H26N2O4	CC1=CC(=C(C(=C1)C)NC(=O)COC2=CC=CC=C2C(=O)NC3=CC4=C(C=C3)C5=CC=CC=C5O4)C	FQXWMYILVDZEQV-UHFFFAOYSA-N				lincs	LSM-22876;	;formula	C30H26N2O4
chebi:101843				(2S,3R,4R)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide		C21H22FN3O2	NYKFFZXKZNVNOG-HSALFYBXSA-N	CCCNC(=O)N1[C@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CC=CC=C3F)CO	367.417	InChI=1S/C21H22FN3O2/c1-2-11-24-21(27)25-18(12-23)20(19(25)13-26)15-9-7-14(8-10-15)16-5-3-4-6-17(16)22/h3-10,18-20,26H,2,11,13H2,1H3,(H,24,27)/t18-,19+,20-/m1/s1				lincs	LSM-13205;	;formula	C21H22FN3O2
chebi:67954				2alpha,3beta-dihydroxylup-20(29)-ene		2alpha,3bbeta-lup-20(29)-ene-2,3-diol	C30H50O2	CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12	442.71680	InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-23-28(6)17-21(31)25(32)26(3,4)22(28)12-14-30(23,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23+,24+,25-,27+,28-,29+,30+/m0/s1	OESLKRXCBRUCJZ-BUXXFNAFSA-N				pmid	21309591;	;formula	C30H50O2
chebi:121597				1-(2-furanylmethyl)-3-(3-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea		419.541	CC1=C(C2=CC=CC=C2N1)CCN(CC3=CC=CO3)C(=S)NC4=CC(=CC=C4)OC	C24H25N3O2S	LGPSGVUVTSJALL-UHFFFAOYSA-N	InChI=1S/C24H25N3O2S/c1-17-21(22-10-3-4-11-23(22)25-17)12-13-27(16-20-9-6-14-29-20)24(30)26-18-7-5-8-19(15-18)28-2/h3-11,14-15,25H,12-13,16H2,1-2H3,(H,26,30)				lincs	LSM-33040;	;formula	C24H25N3O2S
chebi:112862				N-[2-(3-pyridinyl)-3H-benzimidazol-5-yl]-2-furancarboxamide		C17H12N4O2	InChI=1S/C17H12N4O2/c22-17(15-4-2-8-23-15)19-12-5-6-13-14(9-12)21-16(20-13)11-3-1-7-18-10-11/h1-10H,(H,19,22)(H,20,21)	C1=CC(=CN=C1)C2=NC3=C(N2)C=C(C=C3)NC(=O)C4=CC=CO4	304.303	JDZNTGMSMHYYCY-UHFFFAOYSA-N				lincs	LSM-24272;	;formula	C17H12N4O2
chebi:109093				3-(4-oxo-1H-quinazolin-2-yl)propanoic acid [1-(4-bromophenyl)-1-oxopropan-2-yl] ester		VWRPHYLRDNHSJG-UHFFFAOYSA-N	InChI=1S/C20H17BrN2O4/c1-12(19(25)13-6-8-14(21)9-7-13)27-18(24)11-10-17-22-16-5-3-2-4-15(16)20(26)23-17/h2-9,12H,10-11H2,1H3,(H,22,23,26)	C20H17BrN2O4	CC(C(=O)C1=CC=C(C=C1)Br)OC(=O)CCC2=NC(=O)C3=CC=CC=C3N2	429.264		chebi:76224		lincs	LSM-20491;	;formula	C20H17BrN2O4
chebi:127921				4-[[[(2S,3R)-8-[[4-(dimethylamino)-1-oxobutyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		NGHZCWRCBPRMGW-LGVUCKNBSA-N	554.679	InChI=1S/C30H42N4O6/c1-20-16-34(21(2)19-35)29(37)25-15-24(31-28(36)7-6-14-32(3)4)12-13-26(25)40-27(20)18-33(5)17-22-8-10-23(11-9-22)30(38)39/h8-13,15,20-21,27,35H,6-7,14,16-19H2,1-5H3,(H,31,36)(H,38,39)/t20-,21-,27-/m1/s1	C30H42N4O6	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@H](C)CO		chebi:22723		lincs	LSM-39477;	;formula	C30H42N4O6
chebi:98540				(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		525.724	InChI=1S/C31H47N3O4/c1-23-19-34(24(2)22-35)31(36)28-18-27(32(4)5)15-16-29(28)38-25(3)12-10-11-17-37-30(23)21-33(6)20-26-13-8-7-9-14-26/h7-9,13-16,18,23-25,30,35H,10-12,17,19-22H2,1-6H3/t23-,24+,25+,30-/m0/s1	OPCOPDBCCFUTHV-RPQPUBLWSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	C31H47N3O4		chebi:24995		lincs	LSM-9919;	;formula	C31H47N3O4
chebi:31382				Ceftezole Sodium		Ceftezole Sodium	C13H11N8O4S3.Na				cas	41136-22-5;	;kegg	D01517;	;formula	C13H11N8O4S3.Na
chebi:109703				N-[2,5-dimethoxy-4-[[oxo(thiophen-2-yl)methyl]amino]phenyl]-2-furancarboxamide		372.397	COC1=CC(=C(C=C1NC(=O)C2=CC=CO2)OC)NC(=O)C3=CC=CS3	C18H16N2O5S	OJIWQOKZZYAZAV-UHFFFAOYSA-N	InChI=1S/C18H16N2O5S/c1-23-14-10-12(20-18(22)16-6-4-8-26-16)15(24-2)9-11(14)19-17(21)13-5-3-7-25-13/h3-10H,1-2H3,(H,19,21)(H,20,22)				lincs	LSM-21131;	;formula	C18H16N2O5S
chebi:90066				TG(16:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3]		O([C@H](COC(=O)CCCCCCC/C=C\\CCCCCC)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)C(=O)CCCCCCC/C=C\\C/C=C\\CCCCC	TG(16:1n7/18:2n6/18:2n6)	TG(16:1w7/18:2w6/18:2w6)	Triacylglycerol	TAG(16:1w7/18:2w6/18:2w6)	TG(52:5)	TG(16:1/18:2/18:2)	Triglyceride	Tracylglycerol(16:1w7/18:2w6/18:2w6)	853.349	C55H96O6	Tracylglycerol(16:1n7/18:2n6/18:2n6)	CQZAAIKPSLHIBC-KDJOUNIJSA-N	Tracylglycerol(52:5)	InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-21,24-28,52H,4-15,18,22-23,29-51H2,1-3H3/b19-16-,20-17-,24-21-,27-25-,28-26-/t52-/m1/s1	TAG(16:1/18:2/18:2)	1-Palmitoleoyl-2-linoleoyl-3-linoleoyl-glycerol	TAG(16:1n7/18:2n6/18:2n6)	TAG(52:5)	Tracylglycerol(16:1/18:2/18:2)	(2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05446;	;metacyc	Triacylglycerols;	;formula	C55H96O6;	;pmid	20671299
chebi:69231				caerulomycin A		cerulomycin	JCTRJRHLGOKMCF-RIYZIHGNSA-N	InChI=1S/C12H11N3O2/c1-17-10-6-9(8-14-16)15-12(7-10)11-4-2-3-5-13-11/h2-8,16H,1H3/b14-8+	(E)-N-hydroxy-1-(4-methoxy-2,2'-bipyridin-6-yl)methanimine	229.23460	C12H11N3O2	COc1cc(\\C=N\\O)nc(c1)-c1ccccn1	(E)-4-methoxy-2,2'-bipyridyl-6-aldoxime	(E)-4-methoxy-(2,2'-bipyridine)-6-carbaldehyde oxime		chebi:35618	chebi:22307		cas	21802-37-9;	;reaxys	15421;	;formula	C12H11N3O2;	;pmid	21770434
chebi:83113				fluxapyroxad		3-(difluoromethyl)-1-methyl-N-(3',4',5'-trifluorobiphenyl-2-yl)pyrazole-4-carboxamide	C18H12F5N3O	381.29940	InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27)	SXSGXWCSHSVPGB-UHFFFAOYSA-N	Cn1cc(C(=O)Nc2ccccc2-c2cc(F)c(F)c(F)c2)c(n1)C(F)F				pesticides	fluxapyroxad;	;formula	C18H12F5N3O;	;cas	907204-31-3;	;patent	DE102011017670	NZ587123;	;pmid	22999200	25146353	25039069	25151827;	;reaxys	15702063
chebi:66225				thiomarinol F		(5S)-1,5-anhydro-2-deoxy-5-[(1R,2E)-1-hydroxy-2-methyl-4-oxo-4-({8-oxo-8-[(5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)amino]octyl}oxy)but-2-en-1-yl]-2-[(2E,4R)-4-methyl-5-oxohex-2-en-1-yl]-L-arabinitol	FALNLLBJTDMUIP-KJTKGZELSA-N	C30H42N2O9S2	638.79200	InChI=1S/C30H42N2O9S2/c1-17(19(3)33)10-9-11-20-15-41-28(27(38)26(20)37)25(36)18(2)14-23(35)40-13-8-6-4-5-7-12-22(34)32-24-29-21(16-42-43-29)31-30(24)39/h9-10,14,16-17,20,25-28,36-38H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)/b10-9+,18-14+/t17-,20+,25-,26-,27-,28+/m1/s1	C[C@H](\\C=C\\C[C@H]1CO[C@@H]([C@H](O)C(\\C)=C\\C(=O)OCCCCCCCC(=O)Nc2c3sscc3[nH]c2=O)[C@H](O)[C@@H]1O)C(C)=O		chebi:37407	chebi:24995	chebi:51702		pmid	9207918;	;formula	C30H42N2O9S2
chebi:121518				6-hydroxy-2-(4-nitrophenyl)-3,1-benzoxazin-4-one		WQJHISQILHXRNW-UHFFFAOYSA-N	InChI=1S/C14H8N2O5/c17-10-5-6-12-11(7-10)14(18)21-13(15-12)8-1-3-9(4-2-8)16(19)20/h1-7,17H	C14H8N2O5	C1=CC(=CC=C1C2=NC3=C(C=C(C=C3)O)C(=O)O2)[N+](=O)[O-]	284.224				lincs	LSM-32961;	;formula	C14H8N2O5
chebi:49807		chebi:30179	chebi:49804		lead(2+)		Lead, ion (Pb2+)	[Pb++]	Pb	Pb(2+)	InChI=1S/Pb/q+2	Pb2+	lead(2+) ion	207.20000	LEAD (II) ION	RVPVRDXYQKGNMQ-UHFFFAOYSA-N	lead(2+)	lead(II) cation				cas	7439-92-1	14280-50-3;	;pdbechem	PB;	;kegg	C06696;	;gmelin	6861;	;formula	Pb	207.20000
chebi:62681				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc		alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-[alpha-Fuc-(1->4)]-beta-GlcNAc	Neu5Acalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta	InChI=1S/C31H52N2O23/c1-8-17(41)20(44)21(45)28(50-8)53-23-14(7-36)51-27(47)16(33-10(3)38)25(23)54-29-22(46)26(19(43)13(6-35)52-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27+,28-,29-,31-/m0/s1	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosamine	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc	XBSNXOHQOTUENA-UQTBNESHSA-N	820.74420	NeuAcalpha2->3Galbeta1->3[Fucalpha1->4]GlcNAcbeta	Neu5Aca2-3Galb1-3(Fuca1-4)GlcNAcb	C31H52N2O23		chebi:61793		pmid	12440889	18565751	1609521	7510273	25568069	19443021;	;formula	C31H52N2O23;	;reaxys	7510446
chebi:90019				2-Menthene		WHNGPXQYYRWQAS-VHSXEESVSA-N	C10H18	CC(C)[C@@]1(C=C[C@](C)(CC1)[H])[H]	InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8-10H,5,7H2,1-3H3/t9-,10+/m0/s1	138.250	(3R,6R)-3-methyl-6-(propan-2-yl)cyclohex-1-ene				hmdb	HMDB61797;	;pmid	12709904	20678558	16860353	24421258	10606593	3979538	11312864	9704110;	;formula	C10H18
chebi:118286				2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid		CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)O	GUDXKJZEBVMQGW-YUTCNCBUSA-N	C15H19NO6S	InChI=1S/C15H19NO6S/c1-10-2-5-12(6-3-10)23(20,21)16-13-7-4-11(8-15(18)19)22-14(13)9-17/h2-7,11,13-14,16-17H,8-9H2,1H3,(H,18,19)/t11-,13+,14-/m0/s1	341.381		chebi:35358		lincs	LSM-29735;	;formula	C15H19NO6S
chebi:89210				DG(18:2(9Z,12Z)/18:3(6Z,9Z,12Z)/0:0)		1-Linoleoyl-2-gamma-linolenoyl-sn-glycerol	(2S)-1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate	DG(36:5)	DAG(36:5)	614.940	DG(18:2w6/18:3w6)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	Diacylglycerol	InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,24,26,37,40H,3-10,15-16,21-23,25,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,26-24-/t37-/m0/s1	Diglyceride	DAG(18:2n6/18:3n6)	Diacylglycerol(18:2w6/18:3w6)	DG(18:2n6/18:3n6)	Diacylglycerol(36:5)	DAG(18:2/18:3)	Diacylglycerol(18:2n6/18:3n6)	ZDBLXLQFRZTIIU-ZEYSAPHZSA-N	DG(18:2/18:3)	C39H66O5	Diacylglycerol(18:2/18:3)	1-Linoleoyl-2-g-linolenoyl-sn-glycerol	DAG(18:2w6/18:3w6)		chebi:18035		hmdb	HMDB07249;	;pmid	20671299;	;formula	C39H66O5
chebi:118634				2-[(2S,3R,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide		CN(C)CCCNC(=O)C[C@H]1C=C[C@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2	ISYSKPLJKWXOBQ-KBAYOESNSA-N	InChI=1S/C19H29N3O5S/c1-22(2)12-6-11-20-19(24)13-15-9-10-17(18(14-23)27-15)21-28(25,26)16-7-4-3-5-8-16/h3-5,7-10,15,17-18,21,23H,6,11-14H2,1-2H3,(H,20,24)/t15-,17-,18-/m1/s1	C19H29N3O5S	411.517		chebi:35358		lincs	LSM-30083;	;formula	C19H29N3O5S
chebi:59902				entecavir hydrate		9-((1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)guanine monohydrate	O.Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)C1=C	entecavir monohydrate	InChI=1S/C12H15N5O3.H2O/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20;/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20);1H2/t6-,7-,8-;/m0./s1	2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1,9-dihydro-6H-purin-6-one--water (1/1)	YXPVEXCTPGULBZ-WQYNNSOESA-N	entecavir	C12H17N5O4	295.29450				cas	209216-23-9;	;drugbank	DB00442;	;kegg	D04008;	;formula	C12H17N5O4
chebi:74237				phosphatidylinositol 34:1(1-)		PI 34:1	C43H80O13P	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	PI(34:1)	phosphatidylinositol(34:1)		chebi:57880		formula	C43H80O13P
chebi:89343				PG(18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		PG(40:9)	WUYCEAZLRPFDAU-LUUFVBKHSA-N	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	817.041	1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	Phosphatidylglycerol(18:3/22:6)	GPG(18:3/22:6)	PG(18:3w6/22:6w3)	GPG(40:9)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid	C46H73O10P	GPG(18:3n6/22:6n3)	PG(18:3/22:6)	GPG(18:3w6/22:6w3)	PG(18:3n6/22:6n3)	InChI=1S/C46H73O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26-29,32,34,43-44,47-48H,3-4,6,8-10,15-16,20,24-25,30-31,33,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-,34-32-/t43-,44+/m0/s1	Phosphatidylglycerol(40:9)	1-g-Linolenoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(18:3w6/22:6w3)	Phosphatidylglycerol(18:3n6/22:6n3)	1-gamma-Linolenoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol		chebi:17517		hmdb	HMDB10674;	;pmid	20671299;	;formula	C46H73O10P
chebi:122927				2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CN(C)C	467.558	C26H33N3O5	DDTMCUFVLBWJID-XBQOOLIGSA-N	InChI=1S/C26H33N3O5/c1-16(17-7-5-4-6-8-17)27-24(31)13-19-12-21-20-11-18(28-25(32)14-29(2)3)9-10-22(20)34-26(21)23(15-30)33-19/h4-11,16,19,21,23,26,30H,12-15H2,1-3H3,(H,27,31)(H,28,32)/t16-,19+,21+,23+,26-/m0/s1		chebi:22475		lincs	LSM-34370;	;formula	C26H33N3O5
chebi:92471				LSM-2588		ULGYLIIHFCGDFU-UHFFFAOYSA-N	InChI=1S/C20H21ClFN3OS/c1-5-23-20-24(6-2)19(26)18(27-20)10-14-9-12(3)25(13(14)4)17-8-7-15(21)11-16(17)22/h7-11H,5-6H2,1-4H3	CCN=C1N(C(=O)C(=CC2=C(N(C(=C2)C)C3=C(C=C(C=C3)Cl)F)C)S1)CC	405.918	C20H21ClFN3OS				lincs	LSM-2588;	;formula	C20H21ClFN3OS
chebi:66701				(+)-N-(methoxycarbonyl)-N-norboldine		InChI=1S/C20H21NO6/c1-25-16-9-12-11(8-14(16)22)6-13-17-10(4-5-21(13)20(24)27-3)7-15(23)19(26-2)18(12)17/h7-9,13,22-23H,4-6H2,1-3H3/t13-/m0/s1	methyl (6aS)-2,9-dihydroxy-1,10-dimethoxy-4,5,6a,7-tetrahydro-6H-dibenzo[de,g]quinoline-6-carboxylate	[H][C@@]12Cc3cc(O)c(OC)cc3-c3c(OC)c(O)cc(CCN1C(=O)OC)c23	RYEXLSDOKVGMTN-ZDUSSCGKSA-N	371.38380	C20H21NO6		chebi:35618	chebi:33308		pmid	18991207;	;formula	C20H21NO6
chebi:67322				(-)-Pericosine Do		222.62300	COC(=O)C1=C[C@@H](O)[C@H](O)[C@H](O)[C@H]1Cl	(-)-Methyl (3R,4S,5S,6S)-6-Chloro-3,4,5-trihydroxy-1-cyclohexene-1-carboxylate	AEDMWQPFIPNFCS-JRTVQGFMSA-N	InChI=1S/C8H11ClO5/c1-14-8(13)3-2-4(10)6(11)7(12)5(3)9/h2,4-7,10-12H,1H3/t4-,5+,6+,7-/m1/s1	C8H11ClO5		chebi:25248		pmid	21391658;	;formula	C8H11ClO5
chebi:122883				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C25H29N3O5	VGFNAMSCNMBZFO-GPYREICYSA-N	451.516	InChI=1S/C25H29N3O5/c29-14-22-25-20(11-18(32-22)12-23(30)27-13-16-1-2-16)19-10-17(3-4-21(19)33-25)28-24(31)9-15-5-7-26-8-6-15/h3-8,10,16,18,20,22,25,29H,1-2,9,11-14H2,(H,27,30)(H,28,31)/t18-,20+,22-,25-/m0/s1	C1CC1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5				lincs	LSM-34326;	;formula	C25H29N3O5
chebi:100932				LSM-12305		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@H](C)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	WVFRUYXRTWIHMU-GTEDWBNGSA-N	C35H42N4O4	InChI=1S/C35H42N4O4/c1-23-19-39(24(2)21-40)34(41)33-32(29-17-11-12-18-30(29)38(33)5)28-16-10-9-15-27(28)22-43-31(23)20-37(4)35(42)36-25(3)26-13-7-6-8-14-26/h6-18,23-25,31,40H,19-22H2,1-5H3,(H,36,42)/t23-,24-,25-,31-/m1/s1	582.734		chebi:46867		lincs	LSM-12305;	;formula	C35H42N4O4
chebi:66235				TMC-1B		InChI=1S/C28H36N2O7/c1-4-18(2)10-9-11-19(3)27(36)29-20-17-28(37,24(34)16-23(20)33)15-8-6-5-7-12-25(35)30-26-21(31)13-14-22(26)32/h5-8,11-12,15,17-18,24,31,34,37H,4,9-10,13-14,16H2,1-3H3,(H,29,36)(H,30,35)/b6-5+,12-7+,15-8+,19-11+/t18?,24-,28+/m1/s1	CCC(C)CC\\C=C(/C)C(=O)NC1=C[C@@](O)(\\C=C\\C=C\\C=C\\C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O	C28H36N2O7	(2E)-N-[(3S,4R)-3,4-dihydroxy-3-{(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)amino]-7-oxohepta-1,3,5-trien-1-yl}-6-oxocyclohex-1-en-1-yl]-2,6-dimethyloct-2-enamide	LTZQMADYCMVTKI-UVJPKDHBSA-N	512.59460		chebi:35681	chebi:33823	chebi:51751	chebi:3992	chebi:51689	chebi:26878		pmid	9031666;	;formula	C28H36N2O7;	;reaxys	8178597
chebi:123792				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		InChI=1S/C28H36N4O6S/c1-18-14-32(19(2)17-33)28(35)23-13-21(10-11-25(23)38-26(18)16-31(4)39(5,36)37)29-27(34)12-20-15-30(3)24-9-7-6-8-22(20)24/h6-11,13,15,18-19,26,33H,12,14,16-17H2,1-5H3,(H,29,34)/t18-,19-,26-/m1/s1	556.676	VGRSZYTVZUQTAY-LJKQEARRSA-N	C28H36N4O6S	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO				lincs	LSM-35234;	;formula	C28H36N4O6S
chebi:69699				Pestalospirane B		InChI=1S/C24H24O6/c1-15-23(11-9-17-5-3-7-21(25)19(17)13-27-23)30-16(2)24(29-15)12-10-18-6-4-8-22(26)20(18)14-28-24/h3-12,15-16,25-26H,13-14H2,1-2H3/t15-,16-,23+,24+/m1/s1	GWADQOOKXMSEMY-ICQFYHOOSA-N	C24H24O6	C[C@H]1O[C@]2(OCc3c(O)cccc3C=C2)[C@@H](C)O[C@]11OCc2c(O)cccc2C=C1	408.44380				pmid	21942847;	;formula	C24H24O6
chebi:9957				Vermelone		3,4-Dihydro-3,8-dihydroxy-1(2H)-naphthalenone	178.185	AQTKGZASUQVMEJ-UHFFFAOYSA-N	InChI=1S/C10H10O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-3,7,11-12H,4-5H2	Vermelone	OC1CC(=O)c2c(O)cccc2C1	C10H10O3				cas	59796-04-2;	;kegg	C01624;	;formula	C10H10O3
chebi:133215				(S)-imazapyr-isopropylammonium		KCTKQZUYHSKJLP-ZOWNYOTGSA-N	isopropylammonium 2-[(4S)-4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]nicotinate	320.387	C16H24N4O3	propan-2-aminium 2-[(4R)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylate	[C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)[O-])=O)(C)C(C)C.C(C)([NH3+])C	isopropylammonium 2-[(4S)-4-methyl-5-oxo-4-isopropyl-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylate	propan-2-aminium 2-[(4S)-4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]nicotinate	isopropylammonium 2-[(S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]nicotinate	InChI=1S/C13H15N3O3.C3H9N/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9;1-3(2)4/h4-7H,1-3H3,(H,17,18)(H,15,16,19);3H,4H2,1-2H3/t13-;/m0./s1				formula	C16H24N4O3
chebi:119318				LSM-30767		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@@H](C)CO	536.684	InChI=1S/C30H36N2O5S/c1-21-13-15-25(16-14-21)38(35,36)31(4)18-29-22(2)17-32(23(3)19-33)30(34)28-12-8-7-11-27(28)26-10-6-5-9-24(26)20-37-29/h5-16,22-23,29,33H,17-20H2,1-4H3/t22-,23-,29-/m0/s1	C30H36N2O5S	LHOOKUAZFMTYME-BOSRLCDASA-N		chebi:35358		lincs	LSM-30767;	;formula	C30H36N2O5S
chebi:902				2,4-DIoxo acid		OC(=O)C(=O)C([*])C([*])=O	C4H2O4R2	114.056	2,4-DIoxo acid				kegg	C02111;	;formula	C4H2O4R2
chebi:58191				1-alkyl-2-acetyl-sn-glycerol 3-phosphate(2-)		CC(=O)O[C@H](CO[*])COP([O-])([O-])=O	C5H8O7PR	211.08660		chebi:78184		formula	C5H8O7PR
chebi:110397				2-[(1R,3R,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		C28H35N3O6	COC1=CC=C(C=C1)CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5	InChI=1S/C28H35N3O6/c1-35-20-9-6-17(7-10-20)15-29-26(33)14-21-13-23-22-12-19(31-28(34)30-18-4-2-3-5-18)8-11-24(22)37-27(23)25(16-32)36-21/h6-12,18,21,23,25,27,32H,2-5,13-16H2,1H3,(H,29,33)(H2,30,31,34)/t21-,23-,25-,27+/m1/s1	WDVMFXWGGYMVKP-UFUIAINPSA-N	509.595				lincs	LSM-21845;	;formula	C28H35N3O6
chebi:105151				6-bromo-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-propyl-4-quinazolinone		CCCC1=NC2=C(C=C(C=C2)Br)C(=O)N1C3=CC(=C(C=C3)[N+](=O)[O-])C(F)(F)F	456.214	HCIWJYRFDLXLJI-UHFFFAOYSA-N	InChI=1S/C18H13BrF3N3O3/c1-2-3-16-23-14-6-4-10(19)8-12(14)17(26)24(16)11-5-7-15(25(27)28)13(9-11)18(20,21)22/h4-9H,2-3H2,1H3	C18H13BrF3N3O3				lincs	LSM-16514;	;formula	C18H13BrF3N3O3
chebi:124396				1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-10-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		MWRGLXXMTKHKJE-ISCCLHIJSA-N	561.673	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	InChI=1S/C31H39N5O5/c1-19(2)32-31(40)35(5)17-27-20(3)16-36(21(4)18-37)29(38)24-13-9-15-26(28(24)41-27)34-30(39)33-25-14-8-11-22-10-6-7-12-23(22)25/h6-15,19-21,27,37H,16-18H2,1-5H3,(H,32,40)(H2,33,34,39)/t20-,21+,27-/m0/s1	C31H39N5O5				lincs	LSM-35838;	;formula	C31H39N5O5
chebi:121690				N-(4-anilinophenyl)-3,4-dimethoxybenzamide		BBICUVDUPYBGLP-UHFFFAOYSA-N	COC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)NC3=CC=CC=C3)OC	InChI=1S/C21H20N2O3/c1-25-19-13-8-15(14-20(19)26-2)21(24)23-18-11-9-17(10-12-18)22-16-6-4-3-5-7-16/h3-14,22H,1-2H3,(H,23,24)	C21H20N2O3	348.396		chebi:22702		lincs	LSM-33133;	;formula	C21H20N2O3
chebi:110930				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC	C28H41N3O6S	547.709	JLURSCHFCUHCJF-JLFWUPFSSA-N	InChI=1S/C28H41N3O6S/c1-20-18-31(21(2)19-32)28(33)25-16-23(30-38(34,35)24-11-6-5-7-12-24)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-29-4/h5-7,11-14,16,20-22,27,29-30,32H,8-10,15,17-19H2,1-4H3/t20-,21+,22-,27+/m0/s1		chebi:24995		lincs	LSM-22374;	;formula	C28H41N3O6S
chebi:82911				thymol sulfate		InChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13)	NODSEPOUFZPJEQ-UHFFFAOYSA-N	C10H14O4S	230.28100	CC(C)c1ccc(C)cc1OS(O)(=O)=O	5-methyl-2-(propan-2-yl)phenyl hydrogen sulfate		chebi:37919		pmid	11863281	22939267	12092740;	;formula	C10H14O4S;	;reaxys	3312332
chebi:52033				diIC18(7) dye		1,1'-dioctadecyl-3,3,3',3'-tetramethylindotricarbocyanine iodide	C63H101IN2	1013.39390	2-[7-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium iodide	DiR	[I-].[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C	InChI=1S/C63H101N2.HI/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46-54-64-58-50-44-42-48-56(58)62(3,4)60(64)52-40-36-35-37-41-53-61-63(5,6)57-49-43-45-51-59(57)65(61)55-47-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h35-37,40-45,48-53H,7-34,38-39,46-47,54-55H2,1-6H3;1H/q+1;/p-1	JLIOTPLALDYAEH-UHFFFAOYSA-M				formula	C63H101IN2
chebi:28773		chebi:20421	chebi:1876		4-hydroxyphenylacetyl-CoA		C29H42N7O18P3S	4-Hydroxyphenylacetyl-CoA	InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-19(38)31-9-10-58-20(39)11-16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,18,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24+,28-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(4-hydroxyphenyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	901.66744	GPCAQTOAAYEBGJ-CECATXLMSA-N	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccc(O)cc1		chebi:25981		kegg	C05338;	;formula	C29H42N7O18P3S
chebi:121764				N-[[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-sulfanylidenemethyl]-5-methyl-3-phenyl-4-isoxazolecarboxamide		C21H18N4O2S2	InChI=1S/C21H18N4O2S2/c1-12-17(18(25-27-12)13-7-3-2-4-8-13)19(26)23-21(28)24-20-15(11-22)14-9-5-6-10-16(14)29-20/h2-4,7-8H,5-6,9-10H2,1H3,(H2,23,24,26,28)	LTRHHYCDHDAFSE-UHFFFAOYSA-N	CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC(=S)NC3=C(C4=C(S3)CCCC4)C#N	422.526				lincs	LSM-33207;	;formula	C21H18N4O2S2
chebi:22355				allenic fatty acid		allenic FAs	allenic FA	allenic fatty acid	allenic fatty acids		chebi:26208		pmid	17765976
chebi:66912				alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol(2-)		alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol	alpha-D-abequopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-beta-D-galactopyranosyl decaprenyl diphosphate(2-)	[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP([O-])(=O)OP([O-])(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@H](O)C[C@H]4O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C	alpha-D-Abe-(1->3)-alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-beta-D-Gal-decaprenyl diphosphate(2-)	C74H122O24P2	alpha-D-Abe-(1->3)-alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-beta-D-Gal-1-diphosphodecaprenol(2-)	alpha-D-Abep-(1->3)-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Galp-1-diphosphodecaprenol(2-)	alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl decaprenyl diphosphate(2-)	3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-1-O-[({[(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)oxy]phosphinato}oxy)phosphinato]-beta-D-galactopyranose	1457.69360	InChI=1S/C74H124O24P2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)41-42-89-99(85,86)98-100(87,88)97-74-67(84)70(63(80)61(45-76)93-74)96-72-65(82)64(81)68(57(13)91-72)94-73-66(83)69(62(79)60(44-75)92-73)95-71-59(78)43-58(77)56(12)90-71/h23,25,27,29,31,33,35,37,39,41,56-84H,14-22,24,26,28,30,32,34,36,38,40,42-45H2,1-13H3,(H,85,86)(H,87,88)/p-2/t56-,57+,58-,59-,60-,61-,62-,63+,64+,65-,66+,67-,68+,69+,70+,71-,72+,73-,74+/m1/s1	XJENDNVYZYRZQI-KFMHQNCJSA-L	alpha-D-Abep-(1->3)-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Galp-decaprenyl diphosphate(2-)	alpha-D-abequopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-beta-D-galactopyranosyl-1-diphosphodecaprenol(2-)				pmid	7541787;	;formula	C74H122O24P2
chebi:63478				5-\{[4-(\{hydroxy[(4-nitrophenyl)amino]phosphoryl\}methyl)phenyl]amino\}-5-oxopentanoic acid		C18H20N3O7P	UXPGGDODXIFVDJ-UHFFFAOYSA-N	5-{[4-({hydroxy[(4-nitrophenyl)amino]phosphoryl}methyl)phenyl]amino}-5-oxopentanoic acid	OC(=O)CCCC(=O)Nc1ccc(CP(O)(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1	421.34110	InChI=1S/C18H20N3O7P/c22-17(2-1-3-18(23)24)19-14-6-4-13(5-7-14)12-29(27,28)20-15-8-10-16(11-9-15)21(25)26/h4-11H,1-3,12H2,(H,19,22)(H,23,24)(H2,20,27,28)		chebi:35735		pmid	10438624;	;formula	C18H20N3O7P
chebi:84159				1-O-(alpha-D-galactopyranosyl)-N-dodecanoylphytosphingosine		alpha-GC, C12:0/C18:0	alpha-GC (C12:0)	alpha-GC(C12:0/C18:0)	N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]dodecanamide	KXPSQXJCXHTBJA-QNAIHFNASA-N	(2S,3S,4R)-N-dodecanoyl-1-[(alpha-D-galactopyranosyl)oxy]-2-amino-octadecane-3,4-diol	661.95020	alpha-GC (C12:0/C18:0)	C36H71NO9	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC	InChI=1S/C36H71NO9/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-29(39)32(41)28(27-45-36-35(44)34(43)33(42)30(26-38)46-36)37-31(40)25-23-21-19-16-12-10-8-6-4-2/h28-30,32-36,38-39,41-44H,3-27H2,1-2H3,(H,37,40)/t28-,29+,30+,32-,33-,34-,35+,36-/m0/s1		chebi:59389		pmid	21910729;	;formula	C36H71NO9
chebi:83659				(R)-bromacil		5-bromo-3-[(2R)-butan-2-yl]-6-methylpyrimidine-2,4(1H,3H)-dione	CC[C@@H](C)n1c(=O)[nH]c(C)c(Br)c1=O	C9H13BrN2O2	InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)/t5-/m1/s1	261.11600	CTSLUCNDVMMDHG-RXMQYKEDSA-N		chebi:83658		formula	C9H13BrN2O2
chebi:55450				6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonate		C21H19O11	O[C@@H](COc1ccc2occ(-c3ccccc3O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O	(2S,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-{[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]oxy}hexanoate	aryl sufatase-treated PjCHO (anion)	aryl sufatase-treated PjCHO	UEEJTESQJBYIKX-MJBIGMRFSA-M	InChI=1S/C21H20O11/c22-11-4-2-1-3-9(11)10-7-31-13-5-6-14(18(26)15(13)16(10)24)32-8-12(23)17(25)19(27)20(28)21(29)30/h1-7,12,17,19-20,22-23,25-28H,8H2,(H,29,30)/p-1/t12-,17+,19-,20-/m0/s1	447.36900		chebi:33864		pmid	10741415;	;formula	C21H19O11
chebi:87541				cyhalodiamide		NNRSYETYEADPBW-UHFFFAOYSA-N	Cc1cc(ccc1NC(=O)c1cccc(Cl)c1C(=O)NC(C)(C)C#N)C(F)(C(F)(F)F)C(F)(F)F	luefuqingchongxianan	523.83100	3-chloro-N(')-(1-cyano-1-methylethyl)-N-{4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]-o-tolyl}phthalamide	C22H17ClF7N3O2	3-chloro-N(2)-(2-cyanopropan-2-yl)-N(1)-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]benzene-1,2-dicarboxamide	InChI=1S/C22H17ClF7N3O2/c1-11-9-12(20(24,21(25,26)27)22(28,29)30)7-8-15(11)32-17(34)13-5-4-6-14(23)16(13)18(35)33-19(2,3)10-31/h4-9H,1-3H3,(H,32,34)(H,33,35)		chebi:18379	chebi:35779		pesticides	cyhalodiamide;	;reaxys	27458446;	;formula	C22H17ClF7N3O2
chebi:80832				glycyrol		3,9-dihydroxy-1-methoxy-2-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c][1]benzopyran-6-one	InChI=1S/C21H18O6/c1-10(2)4-6-12-14(23)9-16-18(19(12)25-3)20-17(21(24)27-16)13-7-5-11(22)8-15(13)26-20/h4-5,7-9,22-23H,6H2,1-3H3	LWESBHWAOZORCQ-UHFFFAOYSA-N	COc1c(CC=C(C)C)c(O)cc2oc(=O)c3c4ccc(O)cc4oc3c12	C21H18O6	1,9-Dihydroxy-3-methoxy-2-prenylcoumestan	Neoglycyrol	366.36400		chebi:35618	chebi:18946	chebi:72577		kegg	C16968;	;hmdb	HMDB33882;	;formula	C21H18O6;	;lipid_maps_instance	LMPK12090044;	;cas	23013-84-5;	;pmid	25614969	25445757;	;knapsack	C00009777
chebi:47951				primary fluorescent chlorophyll catabolite		3-{(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid	[H]C(=O)c1[nH]c(Cc2[nH]c3\\C([C@@H](C(=O)OC)C(=O)c3c2C)=C2/N=C(CC3NC(=O)C(C=C)=C3C)[C@@H](C)[C@@H]2CCC(O)=O)c(CC)c1C	InChI=1S/C35H40N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21,23,30,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/b31-29-/t17-,21-,23?,30+/m0/s1	C35H40N4O7	ULSSSZOYSMVFIJ-NPQUFKRBSA-N	628.71486	(8(2)R,12S,13S)-12-(2-carboxyethyl)-3-ethyl-1-formyl-8(2)-(methoxycarbonyl)-2,7,13,17-tetramethyl-18-vinyl-12,13-dihydro-8,10-ethanobilene-b-8(1),19(16H)-dione	pFCC				beilstein	7679417;	;kegg	C18098;	;formula	C35H40N4O7
chebi:105190				N-(1,2-dihydroacenaphthylen-5-yl)methanesulfonamide		InChI=1S/C13H13NO2S/c1-17(15,16)14-12-8-7-10-6-5-9-3-2-4-11(12)13(9)10/h2-4,7-8,14H,5-6H2,1H3	CS(=O)(=O)NC1=C2C=CC=C3C2=C(CC3)C=C1	247.314	C13H13NO2S	NPGRAIIBMVPZHD-UHFFFAOYSA-N				lincs	LSM-16553;	;formula	C13H13NO2S
chebi:118891				N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]cyclohexanecarboxamide		C22H34N2O5S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCNC(=O)C3CCCCC3	438.583	DVSDZAFRLPIFCS-TYPHKJRUSA-N	InChI=1S/C22H34N2O5S/c1-16-7-10-19(11-8-16)30(27,28)24-20-12-9-18(29-21(20)15-25)13-14-23-22(26)17-5-3-2-4-6-17/h7-8,10-11,17-18,20-21,24-25H,2-6,9,12-15H2,1H3,(H,23,26)/t18-,20+,21-/m0/s1				lincs	LSM-30340;	;formula	C22H34N2O5S
chebi:115476				2-[(2-propyl-4-quinazolinyl)thio]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide		C20H22N4OS2	CCCC1=NC2=CC=CC=C2C(=N1)SCC(=O)NC3=NC4=C(S3)CCCC4	398.548	WKKOBEPTXJLDBD-UHFFFAOYSA-N	InChI=1S/C20H22N4OS2/c1-2-7-17-21-14-9-4-3-8-13(14)19(23-17)26-12-18(25)24-20-22-15-10-5-6-11-16(15)27-20/h3-4,8-9H,2,5-7,10-12H2,1H3,(H,22,24,25)				lincs	LSM-26933;	;formula	C20H22N4OS2
chebi:118507				N-[2-[(2R,5R,6R)-5-[[cyclobutyl(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide		362.424	DHOFHCIZNIPSHR-FMKPAKJESA-N	C18H26N4O4	InChI=1S/C18H26N4O4/c23-11-16-14(22-17(24)12-2-1-3-12)5-4-13(26-16)6-7-21-18(25)15-10-19-8-9-20-15/h8-10,12-14,16,23H,1-7,11H2,(H,21,25)(H,22,24)/t13-,14-,16+/m1/s1	C1CC(C1)C(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)C3=NC=CN=C3				lincs	LSM-29956;	;formula	C18H26N4O4
chebi:33650				acyclic acetylene		acyclic acetylenes		chebi:33644		formula	
chebi:116656				1-(3-nitrophenyl)-3-phenyl-2-propyn-1-one		C1=CC=C(C=C1)C#CC(=O)C2=CC(=CC=C2)[N+](=O)[O-]	InChI=1S/C15H9NO3/c17-15(10-9-12-5-2-1-3-6-12)13-7-4-8-14(11-13)16(18)19/h1-8,11H	JODIUOIVYGKAJH-UHFFFAOYSA-N	251.237	C15H9NO3				lincs	LSM-28111;	;formula	C15H9NO3
chebi:58588				flavonol oxoanion		232.19050	C15H4O3R5	a flavonol oxoanion	flavonolate	[O-]c1c(oc2cc([*])cc([*])c2c1=O)-c1cc([*])c([*])c([*])c1				metacyc	Flavonols;	;formula	C15H4O3R5
chebi:120667				1-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-tetrazolamine		COC1=C(C=CC(=C1)C=NN2C(=NN=N2)N)OCC3=CC=C(C=C3)F	InChI=1S/C16H15FN6O2/c1-24-15-8-12(9-19-23-16(18)20-21-22-23)4-7-14(15)25-10-11-2-5-13(17)6-3-11/h2-9H,10H2,1H3,(H2,18,20,22)	JFNFFOKQIVNSSR-UHFFFAOYSA-N	C16H15FN6O2	342.328		chebi:51683		lincs	LSM-32109;	;formula	C16H15FN6O2
chebi:105369				1-[(4-phenyl-1-piperazinyl)methyl]-2-naphthalenol		InChI=1S/C21H22N2O/c24-21-11-10-17-6-4-5-9-19(17)20(21)16-22-12-14-23(15-13-22)18-7-2-1-3-8-18/h1-11,24H,12-16H2	C1CN(CCN1CC2=C(C=CC3=CC=CC=C32)O)C4=CC=CC=C4	318.413	BBVMRYLCSDWAKO-UHFFFAOYSA-N	C21H22N2O				lincs	LSM-16732;	;formula	C21H22N2O
chebi:118025				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		472.556	UBQLRBWDFCIPMC-WWNPGLIZSA-N	COC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NC3CC4=CC=CC=C4C3	C24H28N2O6S	InChI=1S/C24H28N2O6S/c1-31-19-7-4-8-21(13-19)33(29,30)26-22-10-9-20(32-23(22)15-27)14-24(28)25-18-11-16-5-2-3-6-17(16)12-18/h2-10,13,18,20,22-23,26-27H,11-12,14-15H2,1H3,(H,25,28)/t20-,22+,23-/m0/s1		chebi:35358		lincs	LSM-29474;	;formula	C24H28N2O6S
chebi:37924				atazanavir		InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1	atazanavirum	COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C	704.85550	C38H52N6O7	dimethyl (3S,8S,9S,12S)-9-benzyl-3,12-di-tert-butyl-8-hydroxy-4,11-dioxo-6-[4-(2-pyridyl)benzyl]-2,5,6,10,13-pentaazatetradecanedioate	AXRYRYVKAWYZBR-GASGPIRDSA-N	atazanavir	ATZ		chebi:35363		wikipedia	Atazanavir;	;kegg	D07471;	;formula	C38H52N6O7;	;cas	198904-31-3;	;drugbank	DB01072;	;pmid	24108452	15156449	15353575	25017682	24314017	15737947	18389089	17376023	15645003	17619250;	;reaxys	8101951
chebi:125471				(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-3-methylbutanoic acid		C15H29N3O4	315.409	CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)N	LSLXWOCIIFUZCQ-SRVKXCTJSA-N	InChI=1S/C15H29N3O4/c1-7(2)10(16)13(19)17-11(8(3)4)14(20)18-12(9(5)6)15(21)22/h7-12H,16H2,1-6H3,(H,17,19)(H,18,20)(H,21,22)/t10-,11-,12-/m0/s1		chebi:16670		lincs	LSM-36965;	;formula	C15H29N3O4
chebi:63658				9beta-pimara-7,15-dien-19-al		NLLZQKHFTCHPED-USYVTKNRSA-N	C20H30O	286.45160	(9beta)-pimara-7,15-dien-19-al	[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@](C)(CCC[C@]21C)C=O)C=C	InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1	syn-pimara-7,15-dien-19-al	9beta-pimara-7,15-dien-19-al	(1S,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1-carbaldehyde		chebi:17478		formula	C20H30O
chebi:94216				1-(4-fluorophenyl)-2-phenyl-3-(1-pyrrolidinyl)-1-propanone		297.367	InChI=1S/C19H20FNO/c20-17-10-8-16(9-11-17)19(22)18(14-21-12-4-5-13-21)15-6-2-1-3-7-15/h1-3,6-11,18H,4-5,12-14H2	C1CCN(C1)CC(C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F	C19H20FNO	KHAJVRBVKPILIO-UHFFFAOYSA-N				lincs	LSM-4838;	;formula	C19H20FNO
chebi:53637				neomycin C sulfate		C23H48N6O17S	712.72200	OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside sulfate	InChI=1S/C23H46N6O13.H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;(H2,1,2,3,4)/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1	C23H46N6O13.H2O4S	OIXVKQDWLFHVGR-CITJEJKVSA-N				formula	C23H48N6O17S	C23H46N6O13.H2O4S
chebi:106820				N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		C30H45N3O6S	575.762	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)C	PRCUBQSECBZBSK-HGPRPZRGSA-N	InChI=1S/C30H45N3O6S/c1-21-10-13-26(14-11-21)40(36,37)31-25-12-15-28-27(17-25)30(35)33(23(3)20-34)18-22(2)29(19-32(5)6)38-16-8-7-9-24(4)39-28/h10-15,17,22-24,29,31,34H,7-9,16,18-20H2,1-6H3/t22-,23-,24-,29+/m0/s1		chebi:24995		lincs	LSM-18175;	;formula	C30H45N3O6S
chebi:61577				beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		1322.39750	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->6)]-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	GM1alpha	ganglioside GM1alpha	III6NeuAc-Gg4Cer	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	C56H96N3O31R	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucoside		chebi:36543		kegg	G00131;	;pmid	9119976;	;formula	C56H96N3O31R
chebi:65200				Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0)(2-)		KQAGNTYMDLIIEG-SOZYTLDBSA-L	1340.54750	CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC	InChI=1S/C62H121NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(65)61(78)63-42(43(64)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)40-83-89(79,80)88-60-56(76)52(72)51(71)55(75)59(60)86-62-57(77)47(67)46(66)45(85-62)41-84-90(81,82)87-58-53(73)49(69)48(68)50(70)54(58)74/h42-60,62,64-77H,3-41H2,1-2H3,(H,63,78)(H,79,80)(H,81,82)/p-2/t42-,43+,44?,45+,46+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58-,59+,60+,62?/m0/s1	(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphinato)-D-mannopyranosyl]oxy}cyclohexyl phosphate	C62H119NO25P2		chebi:65230		formula	C62H119NO25P2
chebi:74360				(13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA		(13Z,16Z,19Z,22Z,25Z)-3-ketooctacosapentaenoyl-coenzyme A	1178.16600	(13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-coenzyme A	KBXFXYVDMGJPST-BNZYNTMKSA-N	3-oxo-C28:5(omega-3)-CoA	InChI=1S/C49H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,35-36,38,42-44,48,60-61H,4,7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/b6-5-,9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1	13cis,16cis,19cis,22cis,25cis-3-oxooctacosapentaenoyl-coenzyme A	(13Z,16Z,19Z,22Z,25Z)-3-ketooctacosapentaenoyl-CoA	13cis,16cis,19cis,22cis,25cis-3-oxooctacosapentaenoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(13Z,16Z,19Z,22Z,21Z)-3-oxooctacosa-13,16,19,22,25-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C49H78N7O18P3S	3-oxo-C28:5(omega-3)-coenzyme A	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:15489	chebi:61910	chebi:51006		formula	C49H78N7O18P3S
chebi:100060				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		C27H33F3N2O5	C1C[C@@H]2[C@H](COC[C@@H](CN2CCC(F)(F)F)O)O[C@H]1CC(=O)NCC3=CC=C(C=C3)OC4=CC=CC=C4	HZAABOSBDYXUMN-HVHOJJEHSA-N	522.558	InChI=1S/C27H33F3N2O5/c28-27(29,30)12-13-32-16-20(33)17-35-18-25-24(32)11-10-23(37-25)14-26(34)31-15-19-6-8-22(9-7-19)36-21-4-2-1-3-5-21/h1-9,20,23-25,33H,10-18H2,(H,31,34)/t20-,23-,24-,25+/m1/s1		chebi:35618		lincs	LSM-11439;	;formula	C27H33F3N2O5
chebi:15637		chebi:19109	chebi:698	chebi:11304	chebi:19108		10-formyltetrahydrofolic acid		N-(10-formyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid	C20H23N7O7	(6S)-10-HCO-H4folate	10-formyltetrahydrofolic acid	N-[4-(N-{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}formamido)benzoyl]-L-glutamic acid	[H]C(=O)N(C[C@H]1CNc2nc(N)[nH]c(=O)c2N1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	10-Formyltetrahydrofolate	10-formyltetrahydropteroylglutamic acid	InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t11-,13+/m1/s1	10-Formyl-THF	473.43960	AUFGTPPARQZWDO-YPMHNXCESA-N	10-FTHF		chebi:24099		cas	2800-34-2;	;beilstein	101559;	;kegg	C00234;	;knapsack	C00007251;	;formula	C20H23N7O7
chebi:16116		chebi:1527		3-hydroxy-4-methylanthranilic acid		OYZONAXDAWHDMN-UHFFFAOYSA-N	Cc1ccc(C(O)=O)c(N)c1O	2-amino-3-hydroxy-4-methylbenzoic acid	4-Methyl-3-hydroxyanthranilic acid	C8H9NO3	InChI=1S/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)	3,4-Cresotic acid, 2-amino-	167.16200		chebi:22495	chebi:25389		beilstein	2363060;	;kegg	C03986;	;formula	C8H9NO3;	;cas	552-14-7;	;pmid	458423	23423168	6202316;	;reaxys	2363060
chebi:93718				4-[[4-(2-methoxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]-1-butanol		358.439	COC1=CC=CC=C1NC2=NC(=NC(=N2)N3CCCC3)NCCCCO	C18H26N6O2	XCHYDCJZOYDVEW-UHFFFAOYSA-N	InChI=1S/C18H26N6O2/c1-26-15-9-3-2-8-14(15)20-17-21-16(19-10-4-7-13-25)22-18(23-17)24-11-5-6-12-24/h2-3,8-9,25H,4-7,10-13H2,1H3,(H2,19,20,21,22,23)		chebi:51683		lincs	LSM-4211;	;formula	C18H26N6O2
chebi:97476				LSM-8855		C29H33FN2O5S	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@H](C)CO	QWRJLEHIBFFHOL-ISCCLHIJSA-N	540.648	InChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)25-13-7-6-12-24(25)23-11-5-4-10-22(23)19-37-27(20)17-31(3)38(35,36)28-15-9-8-14-26(28)30/h4-15,20-21,27,33H,16-19H2,1-3H3/t20-,21+,27-/m0/s1		chebi:35358		lincs	LSM-8855;	;formula	C29H33FN2O5S
chebi:90356		chebi:23682		dibenzothiophene sulfone		C1=2C=3C=CC=CC3S(C1=CC=CC2)(=O)=O	DBTO2	diphenylene sulfone	dibenzothiophene 5,5-dioxide	C12H8O2S	dibenzothiophene S,S-dioxide	216.257	IKJFYINYNJYDTA-UHFFFAOYSA-N	InChI=1S/C12H8O2S/c13-15(14)11-7-3-1-5-9(11)10-6-2-4-8-12(10)15/h1-8H	dibenzo[b,d]thiophene 5,5-dioxide	dibenzothiophene dioxide				cas	1016-05-3;	;metacyc	CPD-944;	;reaxys	146515;	;formula	C12H8O2S;	;pmid	20359023	3146950	16232672	16232919
chebi:96690				(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		553.653	ANXFQERLRQGOSV-IQLGONJTSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	InChI=1S/C32H35N5O4/c1-22-17-37(23(2)20-38)32(39)29-13-25(26-14-33-21-34-15-26)16-35-31(29)41-30(22)19-36(3)18-24-9-11-28(12-10-24)40-27-7-5-4-6-8-27/h4-16,21-23,30,38H,17-20H2,1-3H3/t22-,23-,30-/m1/s1	C32H35N5O4		chebi:35618		lincs	LSM-8069;	;formula	C32H35N5O4
chebi:78311				15-oxolipoxin A4(1-)		CCCCCC(=O)\\C=C\\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O	15-oxo-(5S,6R)-dihydroxy-(7E,9E,11Z,13E)-eicosatetraenoate	KMQGFEBCBYXSPZ-OABWHSJTSA-M	C20H29O5	(5S,6R,7E,9E,11Z,13E)-5,6-dihydroxy-15-oxoicosa-7,9,11,13-tetraenoate	InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,18-19,22-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,13-9+,14-10+/t18-,19+/m1/s1	349.44180		chebi:76567	chebi:59835	chebi:59836	chebi:62937	chebi:57560		formula	C20H29O5
chebi:120254				3,5-dichloro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[1-oxo-3-(1-piperidinyl)propyl]amino]-2-oxanyl]ethyl]benzamide		486.433	C1CCN(CC1)CCC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCNC(=O)C3=CC(=CC(=C3)Cl)Cl	InChI=1S/C23H33Cl2N3O4/c24-17-12-16(13-18(25)14-17)23(31)26-8-6-19-4-5-20(21(15-29)32-19)27-22(30)7-11-28-9-2-1-3-10-28/h12-14,19-21,29H,1-11,15H2,(H,26,31)(H,27,30)/t19-,20+,21-/m0/s1	QXXUXEAVRGHKMM-HBMCJLEFSA-N	C23H33Cl2N3O4				lincs	LSM-31697;	;formula	C23H33Cl2N3O4
chebi:16569		chebi:11801	chebi:1514		3-hydroxyquinolin-4(1H)-one		3-hydroxy-1H-quinolin-4-one	161.15742	InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)	BHTNYVRPYQQOMJ-UHFFFAOYSA-N	Oc1c[nH]c2ccccc2c1=O	3-Hydroxy-1H-quinolin-4-one	3-hydroxyquinolin-4(1H)-one	C9H7NO2				beilstein	1526157;	;kegg	C11503;	;formula	C9H7NO2
chebi:92410				N-[2-[[11-[2-(4-methyl-1-piperazinyl)-1-oxoethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]carbamic acid tert-butyl ester		573.666	ZRGVGYWFKLHIPG-UHFFFAOYSA-N	InChI=1S/C26H35N7O6S/c1-26(2,3)39-25(36)28-10-11-29-40(37,38)18-7-8-21-19(16-18)24(35)30-20-6-5-9-27-23(20)33(21)22(34)17-32-14-12-31(4)13-15-32/h5-9,16,29H,10-15,17H2,1-4H3,(H,28,36)(H,30,35)	CC(C)(C)OC(=O)NCCNS(=O)(=O)C1=CC2=C(C=C1)N(C3=C(C=CC=N3)NC2=O)C(=O)CN4CCN(CC4)C	C26H35N7O6S				lincs	LSM-2508;	;formula	C26H35N7O6S
chebi:110723				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		454.563	InChI=1S/C25H34N4O4/c1-17-13-29(14-20-8-10-26-11-9-20)18(2)16-33-23-12-21(27-19(3)30)6-7-22(23)25(31)28(4)15-24(17)32-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,27,30)/t17-,18+,24-/m0/s1	C25H34N4O4	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=NC=C3	BIISFJSDUGYLNA-RHGYRFJNSA-N		chebi:24995		lincs	LSM-22168;	;formula	C25H34N4O4
chebi:59410				3-epi-6-deoxocathasterone		(3alpha,5alpha,22S,24R)-ergostane-3,22-diol	[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2	ZHZKWZJLUNXOSN-LOCIZFEWSA-N	(22S,24R)-5alpha-ergostane-3alpha,22-diol	3-epi-6-deoxocathasterone	C28H50O2	418.69540	InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24+,25+,26+,27+,28-/m1/s1	3-epi-6-Deoxocathasterone		chebi:36835		beilstein	8522106;	;kegg	C16251;	;pmid	17138693	10724179;	;formula	C28H50O2
chebi:73610				Met-Ala		MA	C8H16N2O3S	L-methionyl-L-alanine	JHKXZYLNVJRAAJ-WDSKDSINSA-N	M-A	CSCC[C@H](N)C(=O)N[C@@H](C)C(O)=O	InChI=1S/C8H16N2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1	Methionylalanine	220.28900	L-Met-L-Ala		chebi:46761		hmdb	HMDB28966;	;metacyc	CPD-13390;	;formula	C8H16N2O3S;	;reaxys	2261118
chebi:61036				7-carboxylato-7-deazaguanine		7-deaza-7-carboxylatoguanine	Nc1nc2[nH]cc(C([O-])=O)c2c(=O)[nH]1	193.13960	7-carboxy-7-deazaguanine	XIUIRSLBMMTDSK-UHFFFAOYSA-M	InChI=1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1H,(H,13,14)(H4,8,9,10,11,12)/p-1	C7H5N4O3	2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate		chebi:35757		pmid	19354300;	;formula	C7H5N4O3
chebi:115939				N-[(4S,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H33N3O5/c1-17-14-29(25(31)20-9-7-6-8-10-20)18(2)16-34-23-12-11-21(27-19(3)30)13-22(23)26(32)28(4)15-24(17)33-5/h6-13,17-18,24H,14-16H2,1-5H3,(H,27,30)/t17-,18-,24-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3	467.558	C26H33N3O5	GLPQOGXKNQYMAV-XFAGBWLFSA-N		chebi:24995		lincs	LSM-27396;	;formula	C26H33N3O5
chebi:111212				2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylthio]-6-phenyl-1H-pyrimidin-4-one		COC1=CC=C(C=C1)C2=NOC(=N2)CSC3=NC(=O)C=C(N3)C4=CC=CC=C4	392.433	InChI=1S/C20H16N4O3S/c1-26-15-9-7-14(8-10-15)19-23-18(27-24-19)12-28-20-21-16(11-17(25)22-20)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,21,22,25)	OKRBGIJXAFJLOR-UHFFFAOYSA-N	C20H16N4O3S				lincs	LSM-22668;	;formula	C20H16N4O3S
chebi:98224				1-(2,5-difluorophenyl)-3-[(2R,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]urea		BOSRLBMZBBTOKS-CBQOVEMMSA-N	C24H27F2N3O4	InChI=1S/C24H27F2N3O4/c25-17-5-7-19(26)21(11-17)28-24(32)27-20-8-6-18(33-22(20)14-30)12-23(31)29-10-9-15-3-1-2-4-16(15)13-29/h1-5,7,11,18,20,22,30H,6,8-10,12-14H2,(H2,27,28,32)/t18-,20+,22+/m1/s1	459.487	C1C[C@@H]([C@@H](O[C@H]1CC(=O)N2CCC3=CC=CC=C3C2)CO)NC(=O)NC4=C(C=CC(=C4)F)F				lincs	LSM-9603;	;formula	C24H27F2N3O4
chebi:124528				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-tetrazolyl)acetamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	ZUTXQYKEBFWUPI-UMEGOILYSA-N	C27H41N7O4	527.660	InChI=1S/C27H41N7O4/c1-19-13-34(20(2)17-35)27(37)12-22-11-23(29-26(36)16-33-18-28-30-31-33)9-10-24(22)38-25(19)15-32(3)14-21-7-5-4-6-8-21/h9-11,18-21,25,35H,4-8,12-17H2,1-3H3,(H,29,36)/t19-,20-,25-/m1/s1				lincs	LSM-35970;	;formula	C27H41N7O4
chebi:52223				flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]s		C26H23O12R5	flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]	OC[C@H]1O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	527.45360		chebi:16658		formula	C26H23O12R5
chebi:58240				aspulvinone E(1-)		C17H11O5	BNNVVTQUWNGKPH-ZROIWOOFSA-M	295.26620	Oc1ccc(cc1)\\C=C1OC(=O)C(=C/1[O-])c1ccc(O)cc1	InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/p-1/b14-9-	2-(4-hydroxybenzylidene)-4-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-3-olate	aspulvinone E anion				formula	C17H11O5
chebi:63032				1,2-diacyl-sn-glycero-3-phosphosulfocholine		1,2-diacyl-sn-glycero-3-phosphosulfocholines	314.24900	diacyl-sn-glycero-3-phosphosulfocholines	diacyl-sn-glycero-3-phosphosulfocholine	(2R)-2,3-bis(alkanoyloxy)propyl 2-(dimethylsulfonio)ethyl phosphate	1,2-O-diacyl-sn-glycero-3-phosphosulfocholines	1,2-O-diacyl-sn-glycero-3-phosphosulfocholine	C[S+](C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C9H15O8PSR2		chebi:63034		formula	C9H15O8PSR2
chebi:68919				bruceolline H		InChI=1S/C13H11NO3/c1-13(2)11-9(10(16)12(13)17)7-4-3-6(15)5-8(7)14-11/h3-5,14-15H,1-2H3	C13H11NO3	JGPRUCFGUSXLES-UHFFFAOYSA-N	6-hydroxy-3,3-dimethyl-3,4-dihydrocyclopenta[b]indole-1,2-dione	229.23130	CC1(C)C(=O)C(=O)c2c1[nH]c1cc(O)ccc21		chebi:51869	chebi:76224		pmid	22070654;	;formula	C13H11NO3;	;reaxys	22123609
chebi:59605				Disperse Blue 124		377.41800	InChI=1S/C16H19N5O4S/c1-4-20(7-8-25-12(3)22)13-5-6-14(11(2)9-13)18-19-16-17-10-15(26-16)21(23)24/h5-6,9-10H,4,7-8H2,1-3H3	HMAJVAFLGGPIPN-UHFFFAOYSA-N	2-(ethyl{3-methyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl}amino)ethyl acetate	2-(N-Ethyl-4-((5-nitrothiazol-2-yl)azo)-m-toluidino)ethyl acetate	C.I. Disperse Blue 124	CCN(CCOC(C)=O)c1ccc(N=Nc2ncc(s2)[N+]([O-])=O)c(C)c1	C16H19N5O4S		chebi:32876		cas	61951-51-7	15141-18-1;	;pmid	21616561	15462465;	;formula	C16H19N5O4S
chebi:119878				2-thiophenecarboxylic acid [4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]phenyl] ester		QXYPVJXRFOEQBR-UHFFFAOYSA-N	CC1=CC2=C(C=C1)N=C(N2)C(=CC3=CC=C(C=C3)OC(=O)C4=CC=CS4)C#N	InChI=1S/C22H15N3O2S/c1-14-4-9-18-19(11-14)25-21(24-18)16(13-23)12-15-5-7-17(8-6-15)27-22(26)20-3-2-10-28-20/h2-12H,1H3,(H,24,25)	C22H15N3O2S	385.440		chebi:36054		lincs	LSM-31322;	;formula	C22H15N3O2S
chebi:45254				(1-methyl-1H-imidazol-2-yl)(3-methyl-4-\{3-[(pyridin-3-ylmethyl)amino]propoxy\}-1-benzofuran-2-yl)methanone		C23H24N4O3	(1-methyl-1H-imidazol-2-yl)(3-methyl-4-{3-[(pyridin-3-ylmethyl)amino]propoxy}-1-benzofuran-2-yl)methanone	404.46182	(1-METHYL-1H-IMIDAZOL-2-YL)-(3-METHYL-4-{3-[(PYRIDIN-3-YLMETHYL)-AMINO]-PROPOXY}-BENZOFURAN-2-YL)-METHANONE				pdbechem	R64;	;formula	C23H24N4O3
chebi:119642				1-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@@H](C)CO	C30H37N3O7S	ZMKYSZODYJXXSG-CZBREUMFSA-N	InChI=1S/C30H37N3O7S/c1-20-17-33(21(2)19-34)41(36,37)29-14-13-22(25-11-6-7-12-26(25)39-5)15-27(29)40-28(20)18-32(3)30(35)31-23-9-8-10-24(16-23)38-4/h6-16,20-21,28,34H,17-19H2,1-5H3,(H,31,35)/t20-,21-,28-/m0/s1	583.698				lincs	LSM-31088;	;formula	C30H37N3O7S
chebi:79130				oscr#1		InChI=1S/C13H24O6/c1-9-10(14)8-11(15)13(19-9)18-7-5-3-2-4-6-12(16)17/h9-11,13-15H,2-8H2,1H3,(H,16,17)/t9-,10+,11+,13+/m0/s1	C[C@@H]1O[C@@H](OCCCCCCC(O)=O)[C@H](O)C[C@H]1O	7-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]heptanoic acid	276.32610	XHPJAFLLEKUEFS-SBFPOUOMSA-N	C13H24O6	7-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-heptanoic acid		chebi:25384		smid	oscr%231;	;cas	1355681-97-8;	;reaxys	22233390;	;formula	C13H24O6;	;pmid	22239548
chebi:113612				1-(4-fluorophenyl)-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	InChI=1S/C24H31FN4O6S/c1-15-12-29(16(2)14-30)23(31)20-11-19(27-24(32)26-18-7-5-17(25)6-8-18)9-10-21(20)35-22(15)13-28(3)36(4,33)34/h5-11,15-16,22,30H,12-14H2,1-4H3,(H2,26,27,32)/t15-,16-,22+/m1/s1	MLGOEVOOOJSBLY-MCFFVMPBSA-N	C24H31FN4O6S	522.592				lincs	LSM-25044;	;formula	C24H31FN4O6S
chebi:108422				2-[[4-(1,3-dioxo-2-isoindolyl)-1-oxobutyl]amino]-N-(2-furanylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide		477.534	C1CC2=C(C1)SC(=C2C(=O)NCC3=CC=CO3)NC(=O)CCCN4C(=O)C5=CC=CC=C5C4=O	C25H23N3O5S	InChI=1S/C25H23N3O5S/c29-20(11-4-12-28-24(31)16-7-1-2-8-17(16)25(28)32)27-23-21(18-9-3-10-19(18)34-23)22(30)26-14-15-6-5-13-33-15/h1-2,5-8,13H,3-4,9-12,14H2,(H,26,30)(H,27,29)	BTNOGGLWFRDYAX-UHFFFAOYSA-N		chebi:82851		lincs	LSM-19798;	;formula	C25H23N3O5S
chebi:133049				6alpha-hydroxycannabidiol		330.462	6alpha-HO-cannabidiol	6alpha-hydroxy-CBD	6alpha-OH-CBD	(1'R,2'R,4'S)-5'-methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydrobiphenyl-2,4',6-triol	6alpha-HO-CBD	InChI=1S/C21H30O3/c1-5-6-7-8-15-10-19(23)21(20(24)11-15)17-9-14(4)18(22)12-16(17)13(2)3/h9-11,16-18,22-24H,2,5-8,12H2,1,3-4H3/t16-,17+,18-/m0/s1	6alpha-OH-cannabidiol	6alpha-hydroxy-cannabidiol	C21H30O3	C=1(C(=CC(=CC1O)CCCCC)O)[C@H]2[C@](C[C@@](C(=C2)C)(O)[H])([H])C(C)=C	YYLPAYRRVSQJRR-KSZLIROESA-N		chebi:35681		pmid	1875910	21704641	942726;	;formula	C21H30O3;	;reaxys	7283366
chebi:6510				Lochnericine		352.428	C21H24N2O3	Lochnericine	AUVZFRDLRJQTQF-HABJSQLJSA-N	InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/t15?,17?,19-,20+,21-/m0/s1	CC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]33CCN(CC4OC14)[C@@H]23				kegg	C11676;	;formula	C21H24N2O3
chebi:76400				5-(N,N-hexamethylene)amiloride		3-amino-5-(azepan-1-yl)-N-carbamimidoyl-6-chloropyrazine-2-carboxamide	Hexamethyleneamiloride	3-Amino-6-chloro-5-(1-homopiperidyl)-N-(diaminomethylene)pyrazinecarboxamide	HMA	HMA-5	RQQJJXVETXFINY-UHFFFAOYSA-N	NC(=N)NC(=O)c1nc(Cl)c(nc1N)N1CCCCCC1	C12H18ClN7O	311.77100	InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)	Hexamethylene amiloride		chebi:29347		cas	1428-95-1;	;lincs	LSM-2912;	;pmid	22472891	21978672	23205553	23841474	23329732	23996609	23383318	12046895	23800993;	;formula	C12H18ClN7O;	;reaxys	628353
chebi:122474				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide		C1C[C@H]([C@H](O[C@@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)CC3=CC=CC=N3	C21H32N4O5	InChI=1S/C21H32N4O5/c26-15-19-18(24-20(27)13-16-3-1-2-7-22-16)5-4-17(30-19)6-8-23-21(28)14-25-9-11-29-12-10-25/h1-3,7,17-19,26H,4-6,8-15H2,(H,23,28)(H,24,27)/t17-,18+,19+/m0/s1	CAYTZIHCJIWWNW-IPMKNSEASA-N	420.503		chebi:22475		lincs	LSM-33917;	;formula	C21H32N4O5
chebi:38292				nido-undecaborane(11)		InChI=1S/B11H11/c1-2-4-5-3(1)7(1)6(1,2)8(2,4)10(4,5)9(3,5,7)11(6,7,8)10/h1-11H	HDRUEBQGRFDQFF-UHFFFAOYSA-N	B11H11	130.00834	[H][B]123[B]45([H])[B]67([H])[B]89([H])[B]11([H])[B]22%10([H])[B]343([H])[B]564([H])[B]785([H])[B]912([H])[B]%10345[H]	nido-undecaborane(11)				gmelin	1582558;	;formula	B11H11
chebi:79607				4-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate		362.47810	4-Fluorotestosterone propionate	C22H31FO3	LUKFSWINVWQMNF-DXODLALXSA-N	CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(F)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C22H31FO3/c1-4-19(25)26-18-8-7-14-13-5-6-16-20(23)17(24)10-12-21(16,2)15(13)9-11-22(14,18)3/h13-15,18H,4-12H2,1-3H3/t13-,14-,15-,18-,21+,22-/m0/s1				kegg	C15088;	;formula	C22H31FO3
chebi:126517				(2S)-2-[(4R,5R)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		482.637	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CC3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C27H34N2O4S/c1-20-16-29(21(2)19-30)34(31,32)27-14-13-23(12-11-22-9-10-22)15-25(27)33-26(20)18-28(3)17-24-7-5-4-6-8-24/h4-8,13-15,20-22,26,30H,9-10,16-19H2,1-3H3/t20-,21+,26+/m1/s1	IKKPAINHCJPYFK-SWYRRKHMSA-N	C27H34N2O4S				lincs	LSM-38081;	;formula	C27H34N2O4S
chebi:44699				1-O-dodecanoyl-2-O-pentacosanoyl-sn-glycero-3-phosphocholine		(7R)-7-[(dodecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphatritriacontan-1-aminium 4-oxide	InChI=1S/C45H90NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-15-13-11-9-7-2/h43H,6-42H2,1-5H3/p+1/t43-/m1/s1	805.17970	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C	KWHAREAUZBVBDS-VZUYHUTRSA-O	C45H91NO8P		chebi:16110		pdb	1ZHN;	;pmid	16002697;	;formula	C45H91NO8P
chebi:119049				2-[(2R,3R,6R)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide		PFEWRFQNGBURGF-ZRBLBEILSA-N	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	InChI=1S/C26H28N4O5/c1-16-25(17(2)35-30-16)29-26(33)28-22-13-12-21(34-23(22)15-31)14-24(32)27-20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-13,21-23,31H,14-15H2,1-2H3,(H,27,32)(H2,28,29,33)/t21-,22+,23-/m0/s1	476.525	C26H28N4O5				lincs	LSM-30498;	;formula	C26H28N4O5
chebi:112396				3-[[4-[[4-(2-methoxyphenyl)-1-piperazinyl]-oxomethyl]cyclohexyl]methyl]-2-sulfanylidene-1H-quinazolin-4-one		JPBWSFGLZWQGEZ-UHFFFAOYSA-N	InChI=1S/C27H32N4O3S/c1-34-24-9-5-4-8-23(24)29-14-16-30(17-15-29)25(32)20-12-10-19(11-13-20)18-31-26(33)21-6-2-3-7-22(21)28-27(31)35/h2-9,19-20H,10-18H2,1H3,(H,28,35)	492.635	C27H32N4O3S	COC1=CC=CC=C1N2CCN(CC2)C(=O)C3CCC(CC3)CN4C(=O)C5=CC=CC=C5NC4=S				lincs	LSM-23808;	;formula	C27H32N4O3S
chebi:72017				N-tetradecanoylicosaphytosphingosine		N-tetradecanoyl-4-hydroxyicosasphinganine	PHC-B 20:0/14:0	InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-32(37)34(39)31(30-36)35-33(38)29-27-25-23-21-18-14-12-10-8-6-4-2/h31-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38)/t31-,32+,34-/m0/s1	N-(myristoyl)-4-hydroxyeicosasphinganine	CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC	N-(myristoyl)-C20-phytosphingosine	555.91600	N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]tetradecanamide	N-(tetradecanoyl)-C20-phytosphingosine	Cer(t20:0/14:0)	N-(tetradecanoyl)-4-hydroxyeicosasphinganine	GPZZZIKJBQXSQV-MVIDNBQJSA-N	C34H69NO4		chebi:71985		formula	C34H69NO4
chebi:64373				emericellamide A		609.79770	QURRTAYEASAREY-OOVPVTRWSA-N	CCCCCC[C@H](C)[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C)C(C)C	C31H55N5O7	(3S,6S,9S,12S,18R,19R)-3,6,18-trimethyl-9-(2-methylpropyl)-19-[(2S)-octan-2-yl]-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone	InChI=1S/C31H55N5O7/c1-10-11-12-13-14-19(6)26-20(7)27(38)32-16-24(37)36-25(18(4)5)30(41)35-23(15-17(2)3)29(40)33-21(8)28(39)34-22(9)31(42)43-26/h17-23,25-26H,10-16H2,1-9H3,(H,32,38)(H,33,40)(H,34,39)(H,35,41)(H,36,37)/t19-,20+,21-,22-,23-,25-,26+/m0/s1		chebi:64372		pmid	18559263	17323993;	;formula	C31H55N5O7;	;reaxys	11125441
chebi:105253				N-(1H-benzimidazol-2-yl)-3-phenylbutanamide		InChI=1S/C17H17N3O/c1-12(13-7-3-2-4-8-13)11-16(21)20-17-18-14-9-5-6-10-15(14)19-17/h2-10,12H,11H2,1H3,(H2,18,19,20,21)	ORYMFWXZSDVZSP-UHFFFAOYSA-N	279.337	CC(CC(=O)NC1=NC2=CC=CC=C2N1)C3=CC=CC=C3	C17H17N3O				lincs	LSM-16616;	;formula	C17H17N3O
chebi:62844				17-desoxyestradiol		[H][C@]12CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21	17-Deoxyestradiol	OESTRA-1,3,5(10)-TRIEN-3-OL	17-Deoxyestrone	InChI=1S/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h5,7,11,15-17,19H,2-4,6,8-10H2,1H3/t15-,16-,17+,18+/m1/s1	HJKVPZJVBHWFCQ-BDXSIMOUSA-N	256.38260	estra-1(10),2,4-trien-3-ol	C18H24O	17-Deoxyoestrone	17-Desoxyestrone	3-Hydroxyestra-1,3,5(10)-triene				cas	53-63-4;	;reaxys	2561511;	;formula	C18H24O;	;pmid	11258977	11020455	18295496	19762246	11812141
chebi:3534				cephalexin		CEX	347.38900	cefalexinum	[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O	cefalexina	7-(D-alpha-Aminophenylacetamido)desacetoxycephalosporanic acid	7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid	InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1	(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	Cepastar	Celexin	7-beta-(D-alpha-Amino-alpha-phenylacetylamino)-3-methyl-3-cephem-4-carboxylic acid	C16H17N3O4S	ZAIPMKNFIOOWCQ-UEKVPHQBSA-N	Cephacillin	cefalexine	Cefalexin	Cepexin	Ceporexin		chebi:23066		wikipedia	Cefalexin;	;beilstein	965503;	;lincs	LSM-5957;	;kegg	D00263	C06895;	;hmdb	HMDB14707;	;formula	C16H17N3O4S;	;patent	US3507861	US3275626;	;cas	15686-71-2;	;drugbank	DB00567;	;pmid	24268227	23811740	22559990	12569987	23457080	12833570	2083978	10930630	23545436	1384868	23061564	23688276	24548092;	;reaxys	4238892
chebi:119268				LSM-30717		C29H33FN2O5S	MCHUCWXKRNBTOC-PHVLTXCSSA-N	540.648	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	InChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-37-28(20)17-31(3)38(35,36)24-14-12-23(30)13-15-24/h4-15,20-21,28,33H,16-19H2,1-3H3/t20-,21+,28-/m1/s1		chebi:35358		lincs	LSM-30717;	;formula	C29H33FN2O5S
chebi:78868				octacosatetraenoic acid		octacosatetraenoic acids		chebi:26208	chebi:59202	chebi:27283		
chebi:116523				1-(4-bromophenyl)-3-(diethylamino)pyrrolidine-2,5-dione		C14H17BrN2O2	CCN(CC)C1CC(=O)N(C1=O)C2=CC=C(C=C2)Br	InChI=1S/C14H17BrN2O2/c1-3-16(4-2)12-9-13(18)17(14(12)19)11-7-5-10(15)6-8-11/h5-8,12H,3-4,9H2,1-2H3	UIEKOKIAENKGCG-UHFFFAOYSA-N	325.201				lincs	LSM-27977;	;formula	C14H17BrN2O2
chebi:129294				[(2S,3S)-6-methylsulfonyl-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol		InChI=1S/C19H23N3O3S/c1-26(24,25)21-13-19(14-21)18(15-7-3-2-4-8-15)17(12-23)22(19)11-16-9-5-6-10-20-16/h2-10,17-18,23H,11-14H2,1H3/t17-,18+/m1/s1	CS(=O)(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC=CC=N3)CO)C4=CC=CC=C4	C19H23N3O3S	IPQTYSHCBLFVQU-MSOLQXFVSA-N	373.471				lincs	LSM-40845;	;formula	C19H23N3O3S
chebi:84765				beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-[(15Z)-tetracosenoyl]sphingosine		MKOKWBRPIBQYJJ-WZBOJYASSA-N	(15Z)-N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide	C54H101NO13	972.37860	N-(15Z-tetracosenoyl)-1-b-lactosyl-sphing-4-enine	InChI=1S/C54H101NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-46(59)55-42(43(58)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)41-65-53-51(64)49(62)52(45(40-57)67-53)68-54-50(63)48(61)47(60)44(39-56)66-54/h17-18,35,37,42-45,47-54,56-58,60-64H,3-16,19-34,36,38-41H2,1-2H3,(H,55,59)/b18-17-,37-35+/t42-,43+,44+,45+,47-,48-,49+,50+,51+,52+,53+,54-/m0/s1	LacCer(d18:1/24:1(15Z))	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC		chebi:17950		hmdb	HMDB04872;	;formula	C54H101NO13;	;lipid_maps_instance	LMSP0501AB09
chebi:20674				5beta-pregnane		288.51054	[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C	5beta-pregnane	InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16-,17-,18-,19-,20-,21+/m0/s1	C21H36	JWMFYGXQPXQEEM-NUNROCCHSA-N		chebi:8386		cas	481-26-5;	;beilstein	2502008;	;kegg	C01523;	;formula	C21H36
chebi:115775				N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		BBNOXYVHIXNILT-IEGUWTFLSA-N	InChI=1S/C25H33N3O4/c1-17-14-27(3)18(2)16-32-22-13-20(26-24(29)19-9-7-6-8-10-19)11-12-21(22)25(30)28(4)15-23(17)31-5/h6-13,17-18,23H,14-16H2,1-5H3,(H,26,29)/t17-,18+,23-/m1/s1	439.548	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C	C25H33N3O4		chebi:24995		lincs	LSM-27232;	;formula	C25H33N3O4
chebi:107823				1,3-dimethyl-6-(1-naphthalenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione		CN1C2=CN(C=C2C(=O)N(C1=O)C)C3=CC=CC4=CC=CC=C43	305.331	C18H15N3O2	NWPITXXIGYMABQ-UHFFFAOYSA-N	InChI=1S/C18H15N3O2/c1-19-16-11-21(10-14(16)17(22)20(2)18(19)23)15-9-5-7-12-6-3-4-8-13(12)15/h3-11H,1-2H3				lincs	LSM-19200;	;formula	C18H15N3O2
chebi:9373				Swietenidin B		205.210	COc1c(OC)c(=O)[nH]c2ccccc12	Swietenidin B	InChI=1S/C11H11NO3/c1-14-9-7-5-3-4-6-8(7)12-11(13)10(9)15-2/h3-6H,1-2H3,(H,12,13)	SZUBEJQEEOURQH-UHFFFAOYSA-N	C11H11NO3				cas	2721-56-4;	;kegg	C10741;	;knapsack	C00002199;	;formula	C11H11NO3
chebi:114190				4-iodo-N-[1-(phenylmethyl)-4-piperidinyl]benzamide		420.288	InChI=1S/C19H21IN2O/c20-17-8-6-16(7-9-17)19(23)21-18-10-12-22(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,21,23)	HELCSESNNDZLFM-UHFFFAOYSA-N	C19H21IN2O	C1CN(CCC1NC(=O)C2=CC=C(C=C2)I)CC3=CC=CC=C3				lincs	LSM-25639;	;formula	C19H21IN2O
chebi:87511				nonyl acetate		InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3	CCCCCCCCCOC(C)=O	nonyl acetate	acetic acid nonyl ester	GJQIMXVRFNLMTB-UHFFFAOYSA-N	186.29120	C11H22O2		chebi:47622		cas	143-13-5;	;hmdb	HMDB40266;	;reaxys	1759352;	;formula	C11H22O2;	;lipid_maps_instance	LMFA07010200
chebi:17780		chebi:2064	chebi:12133	chebi:20577		5-hydroxy-L-tryptophan		(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid	L-5-hydroxytryptophan	5-Hydroxy-L-tryptophan	C11H12N2O3	LDCYZAJDBXYCGN-VIFPVBQESA-N	Levothym	5-hydroxytryptophan L-form	N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O	5-hydroxy-L-tryptophan	oxitriptan	InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1	Tript-OH	Cincofarm	220.22466	Oxitriptan		chebi:83822	chebi:47995	chebi:28171		wikipedia	5-Hydroxytryptophan;	;kegg	C00643	D07339;	;formula	C11H12N2O3;	;beilstein	88200;	;metacyc	5-HYDROXY-TRYPTOPHAN;	;knapsack	C00001371;	;reaxys	88200;	;cas	4350-09-8;	;hmdb	HMDB00472;	;gmelin	1862149;	;drugbank	DB02959;	;pmid	22964922	24321061	5297581	9295177	24369991
chebi:59356				7-(3-methylbut-2-enyl)-L-tryptophan		InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(17)16(19)20/h3-6,9,14,18H,7-8,17H2,1-2H3,(H,19,20)/t14-/m0/s1	7-(3-methylbut-2-en-1-yl)-L-tryptophan	272.34220	OLFAGKNOXHVNHG-AWEZNQCLSA-N	C16H20N2O2	CC(C)=CCc1cccc2c(C[C@H](N)C(O)=O)c[nH]c12		chebi:83822		formula	C16H20N2O2
chebi:71747				phosphatidylethanolamine 42:0 zwitterion		phosphatidylethanolamine(42:0)	PE(42:0)	PE 42:0	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C47H94NO8P	832.2249		chebi:64612		formula	C47H94NO8P
chebi:79433				7alpha,17beta-Dihydroxyandrosta-1,4-dien-3-one		C19H26O3	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)CC1=CC(=O)C=C[C@]31C	InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h5,7,9,13-17,21-22H,3-4,6,8,10H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-/m0/s1	MXWNAVKICSVPAC-JUKXBMAYSA-N	302.40790				kegg	C14907;	;formula	C19H26O3
chebi:118581				N-(cyclopropylmethyl)-2-[(2S,5R,6S)-5-[[(3-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetamide		LHRABQACLPZHAR-GVDBMIGSSA-N	379.427	C19H26FN3O4	C1C[C@H]([C@H](O[C@@H]1CC(=O)NCC2CC2)CO)NC(=O)NC3=CC(=CC=C3)F	InChI=1S/C19H26FN3O4/c20-13-2-1-3-14(8-13)22-19(26)23-16-7-6-15(27-17(16)11-24)9-18(25)21-10-12-4-5-12/h1-3,8,12,15-17,24H,4-7,9-11H2,(H,21,25)(H2,22,23,26)/t15-,16+,17+/m0/s1				lincs	LSM-30030;	;formula	C19H26FN3O4
chebi:97983				(2S,3S,4S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile		C16H17N3OS	299.392	AVGQIEGBBUBHIP-KFWWJZLASA-N	CC1=C(SC(=N1)N2[C@@H]([C@H]([C@H]2C#N)C3=CC=CC=C3)CO)C	InChI=1S/C16H17N3OS/c1-10-11(2)21-16(18-10)19-13(8-17)15(14(19)9-20)12-6-4-3-5-7-12/h3-7,13-15,20H,9H2,1-2H3/t13-,14-,15+/m1/s1				lincs	LSM-9362;	;formula	C16H17N3OS
chebi:128251				1-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		690.837	InChI=1S/C37H53F3N4O5/c1-25-21-44(26(2)24-45)35(46)32-20-31(42-36(47)41-30-15-13-29(14-16-30)37(38,39)40)17-18-33(32)49-27(3)10-8-9-19-48-34(25)23-43(4)22-28-11-6-5-7-12-28/h13-18,20,25-28,34,45H,5-12,19,21-24H2,1-4H3,(H2,41,42,47)/t25-,26+,27+,34-/m1/s1	PEUKOTPXCYQHOA-ZIZQKJAQSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)CC4CCCCC4	C37H53F3N4O5		chebi:24995		lincs	LSM-39806;	;formula	C37H53F3N4O5
chebi:82901				N-acylicosasphingosine-1-phosphocholine		CCCCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	N-acylicosasphing-4-enine-1-phosphocholine	icosaceramide-1-phosphocholine	eicosaceramide-1-phosphocholine	eicosasphingomyelin	C26H52N2O6PR	519.67460	icosasphingomyelin	N-acyleicosasphing-4-enine-1-phosphocholine		chebi:64583		formula	C26H52N2O6PR
chebi:68197				Libertellenone F		C[C@@]1(CC[C@@]2(O)C(=C1)C(=O)C1=C3[C@@](C)(CC[C@@H](O)[C@]23C)CO1)C=C	InChI=1S/C20H26O4/c1-5-17(2)8-9-20(23)12(10-17)14(22)15-16-18(3,11-24-15)7-6-13(21)19(16,20)4/h5,10,13,21,23H,1,6-9,11H2,2-4H3/t13-,17+,18+,19+,20-/m1/s1	330.41800	ZVMOVDFPTOHIGA-CNVPOBLBSA-N	C20H26O4	(1beta,13alpha)-1,9-Dihydroxy-6,19-epoxypimara-5,8(14),15-trien-7-one				pmid	21718054;	;formula	C20H26O4
chebi:129110				[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(4-oxazolylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-fluorophenyl)methanone		C1[C@@H]2[C@@H]([C@@H](N2CC3=COC=N3)CO)C4=CC=CC=C4N1C(=O)C5=CC(=CC=C5)F	LADYXEYYHNMFGT-HKBOAZHASA-N	InChI=1S/C22H20FN3O3/c23-15-5-3-4-14(8-15)22(28)26-10-19-21(17-6-1-2-7-18(17)26)20(11-27)25(19)9-16-12-29-13-24-16/h1-8,12-13,19-21,27H,9-11H2/t19-,20+,21+/m1/s1	C22H20FN3O3	393.412				lincs	LSM-40661;	;formula	C22H20FN3O3
chebi:72784				7,8-dihydroneopterin 2'-phosphate		7,8-dihydro-D-neopterin 2'-phosphate	(1S,2R)-1-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-1,3-dihydroxypropan-2-yl dihydrogen phosphate	Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](CO)OP(O)(O)=O	C9H14N5O7P	FBQANDYMCCZFCT-XINAWCOVSA-N	335.21050	7,8-dihydroneopterin 2'-monophosphate	InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(2-15)21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1	7,8-dihydro-D-neopterin 2'-monophosphate				pmid	19746965;	;formula	C9H14N5O7P;	;metacyc	CPD-13344
chebi:32888		chebi:10567	chebi:24184	chebi:6473		gamma-hexachlorocyclohexane		gamma-hexachlorocyclohexane	290.82804	(1alpha,2alpha,3beta,4alpha,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane	(1r,2c,3t,4c,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane	gamma-1,2,3,4,5,6-hexachlorocyclohexane	Kwell	gamma-HCH	1,2,3,4,5,6-Hexachlorocyclohexane	JLYXXMFPNIAWKQ-GNIYUCBRSA-N	gamma-BHC	gamma-benzene hexachloride	C6H6Cl6	gamma-Hexachlorocyclohexane	(1r,2R,3S,4r,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane	Benzene hexachloride	Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl	gamma-Hexachlorzyklohexan	gamma-lindane	Lindan	InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+	Lindane		chebi:24536		wikipedia	Lindane;	;beilstein	1907337;	;kegg	D00360	C06595	C07075;	;formula	C6H6Cl6;	;gmelin	2179629;	;um-bbd_compid	c0141;	;cas	58-89-9	55963-79-6;	;drugbank	DB00431
chebi:88998				TG(18:0/16:0/18:1(11Z))[iso6]		Tracylglycerol(18:0/16:0/18:1)	XWOGDCXWTYZPKJ-QCSIWSIHSA-N	TAG(18:0/16:0/18:1w7)	TAG(18:0/16:0/18:1n7)	TG(18:0/16:0/18:1w7)	TG(52:1)	Triacylglycerol	861.413	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCCCC/C=C\\CCCCCC)=O	1-Stearoyl-2-palmitoyl-3-vaccenoyl-glycerol	InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h19,22,52H,4-18,20-21,23-51H2,1-3H3/b22-19-/t52-/m0/s1	C55H104O6	Tracylglycerol(52:1)	(2R)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl (11Z)-octadec-11-enoate	Tracylglycerol(18:0/16:0/18:1w7)	TG(18:0/16:0/18:1)	TAG(18:0/16:0/18:1)	TG(18:0/16:0/18:1n7)	TAG(52:1)	Triglyceride	Tracylglycerol(18:0/16:0/18:1n7)		chebi:17855		hmdb	HMDB10431;	;pmid	20671299;	;formula	C55H104O6
chebi:92176				(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol		COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O	InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/t17-,18-,19+,20-,21-/m1/s1	GKAJCVFOJGXVIA-YMQHIKHWSA-N	C21H24O9	420.411				lincs	LSM-2209;	;formula	C21H24O9
chebi:103133				N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide		InChI=1S/C25H35N3O5S/c1-17-9-7-8-10-24(17)34(30,31)26-20-11-12-21-22(13-20)33-16-19(3)27(4)14-18(2)23(32-6)15-28(5)25(21)29/h7-13,18-19,23,26H,14-16H2,1-6H3/t18-,19+,23-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@@H]1OC)C)C)C	489.630	C25H35N3O5S	VMCYUUKPCWGJCJ-YYDVJCTNSA-N		chebi:24995		lincs	LSM-14478;	;formula	C25H35N3O5S
chebi:79278				(3R)-3,12-dihydroxylauric acid		(3R)-3,12-dihydroxydodecanoic acid	InChI=1S/C12H24O4/c13-9-7-5-3-1-2-4-6-8-11(14)10-12(15)16/h11,13-14H,1-10H2,(H,15,16)/t11-/m1/s1	232.31660	OCCCCCCCCC[C@@H](O)CC(O)=O	JGEFOCOPBYAGDE-LLVKDONJSA-N	C12H24O4		chebi:61355	chebi:85678	chebi:59554	chebi:10615	chebi:35972		formula	C12H24O4
chebi:7601				nizatidine		C12H21N5O2S2	SGXXNSQHWDMGGP-UHFFFAOYSA-N	N-{2-[({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}methyl)sulfanyl]ethyl}-N'-methyl-2-nitroethene-1,1-diamine	CNC(NCCSCc1csc(CN(C)C)n1)=C[N+]([O-])=O	nizatidina	Axid	Acinon	N-(4-(6-Methylamino-7-nitro-2-thia-5-aza-6-hepten-1-yl)-2-thiazolylmethyl)-N,N-dimethylamine	331.45700	nizatidinum	nizatidine	InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3		chebi:16385		wikipedia	Nizatidine;	;lincs	LSM-3031;	;kegg	C07270	D00440;	;hmdb	HMDB14723;	;formula	C12H21N5O2S2;	;cas	76963-41-2;	;drugbank	DB00585;	;pmid	22374468	20435237	20881754	24601855	23611167	22846371	21858296	23556039	12520631	24253609	24375669	23836529;	;reaxys	4846056
chebi:108745				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		LDEMJBAJJXLTPL-WDCWYOMISA-N	595.689	InChI=1S/C34H37N5O5/c1-22-19-39(23(2)21-40)32(41)18-26-17-27(36-33(42)25-13-15-35-16-14-25)11-12-30(26)44-31(22)20-38(3)34(43)37-29-10-6-8-24-7-4-5-9-28(24)29/h4-17,22-23,31,40H,18-21H2,1-3H3,(H,36,42)(H,37,43)/t22-,23-,31+/m0/s1	C34H37N5O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO				lincs	LSM-20144;	;formula	C34H37N5O5
chebi:117433				2-[(1R,3S,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC5=CC=NC=C5	C27H27FN4O5	InChI=1S/C27H27FN4O5/c28-21-3-1-2-4-22(21)32-27(35)31-17-5-6-23-19(11-17)20-12-18(36-24(15-33)26(20)37-23)13-25(34)30-14-16-7-9-29-10-8-16/h1-11,18,20,24,26,33H,12-15H2,(H,30,34)(H2,31,32,35)/t18-,20-,24+,26+/m0/s1	506.527	UYPIQWDIZXMNDJ-DCCOOJGFSA-N				lincs	LSM-28882;	;formula	C27H27FN4O5
chebi:85992				panobinostat(1+)		C21H24N3O2	panobinostat cation	InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/p+1/b11-10+	Cc1[nH]c2ccccc2c1CC[NH2+]Cc1ccc(\\C=C\\C(=O)NO)cc1	FPOHNWQLNRZRFC-ZHACJKMWSA-O	N-({4-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}methyl)-2-(2-methyl-1H-indol-3-yl)ethan-1-aminium	350.43360				formula	C21H24N3O2
chebi:128497				[(8S,9R,10S)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C25H30N2O2/c1-26-15-3-4-16-27-23(17-26)25(24(27)18-28)21-11-7-19(8-12-21)5-6-20-9-13-22(29-2)14-10-20/h7-14,23-25,28H,3-4,15-18H2,1-2H3/t23-,24-,25-/m1/s1	390.519	CN1CCCCN2[C@H](C1)[C@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC	C25H30N2O2	WJPROCFBRYRJTF-UBFVSLLYSA-N				lincs	LSM-40051;	;formula	C25H30N2O2
chebi:46149		chebi:46148	chebi:32972		picric acid		PICRIC ACID	2,4,6-trinitrophenol	InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H	C6H3N3O7	229.10390	Pikrinsaeure	OXNIZHLAWKMVMX-UHFFFAOYSA-N	CI 10305	2-hydroxy-1,3,5-trinitrobenzene	C.I. 10305	Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O	acide picrique				wikipedia	Picric_acid;	;beilstein	423400;	;pdbechem	TNF;	;gmelin	5312;	;formula	229.10390	C6H3N3O7;	;cas	88-89-1;	;drugbank	DB03651;	;metacyc	CPD-17566;	;reaxys	423400
chebi:125456				2-amino-3-(3-chloro-4,5-dihydroxyphenyl)propanoic acid		InChI=1S/C9H10ClNO4/c10-5-1-4(2-6(11)9(14)15)3-7(12)8(5)13/h1,3,6,12-13H,2,11H2,(H,14,15)	C9H10ClNO4	NFZXVRVJLHAISS-UHFFFAOYSA-N	C1=C(C=C(C(=C1O)O)Cl)CC(C(=O)O)N	231.633				lincs	LSM-36948;	;formula	C9H10ClNO4
chebi:29626				Megalomicin C1		C48H84N2O17	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)N(C)C	NGOSGEYHKQYUTN-XIBKBKGSSA-N	Megalomicin C1	InChI=1S/C48H84N2O17/c1-18-34-48(13,58)41(56)25(4)37(53)23(2)21-46(11,67-35-20-33(50(16)17)38(54)28(7)60-35)42(65-45-39(55)32(49(14)15)19-24(3)59-45)26(5)40(27(6)44(57)63-34)64-36-22-47(12,66-31(10)52)43(29(8)61-36)62-30(9)51/h23-29,32-36,38-43,45,54-56,58H,18-22H2,1-17H3/t23-,24-,25+,26+,27-,28+,29+,32+,33-,34-,35+,36+,38+,39-,40+,41-,42-,43+,45+,46-,47-,48-/m1/s1	961.186		chebi:25106		cas	49669-76-3;	;kegg	C11987;	;formula	C48H84N2O17
chebi:26377		chebi:60953		pterocarpans		C15O2R12	212.15930	[*]c1c([*])c([*])c2c(OC([*])([*])C3([*])c4c([*])c([*])c([*])c([*])c4OC23[*])c1[*]	isoflavonoid phytoalexin	isoflavonoid phytoalexins				wikipedia	Pterocarpan;	;metacyc	PTEROCARPANS;	;formula	C15O2R12
chebi:111862				N-[(4S,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		535.676	PQUKNIWUQFCXJV-VPYPWEPUSA-N	InChI=1S/C31H41N3O5/c1-21-18-34(30(36)24-13-9-6-10-14-24)22(2)20-39-27-16-15-25(32-29(35)23-11-7-5-8-12-23)17-26(27)31(37)33(3)19-28(21)38-4/h6,9-10,13-17,21-23,28H,5,7-8,11-12,18-20H2,1-4H3,(H,32,35)/t21-,22-,28-/m0/s1	C31H41N3O5	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4		chebi:24995		lincs	LSM-23275;	;formula	C31H41N3O5
chebi:120094				2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]benzenesulfonamide		JUMQDWHPHZAWJD-PWIZWCRZSA-N	486.580	InChI=1S/C21H27FN2O6S2/c1-15-5-4-6-17(13-15)31(26,27)24-19-10-9-16(30-20(19)14-25)11-12-23-32(28,29)21-8-3-2-7-18(21)22/h2-8,13,16,19-20,23-25H,9-12,14H2,1H3/t16-,19+,20+/m0/s1	C21H27FN2O6S2	CC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3F				lincs	LSM-31537;	;formula	C21H27FN2O6S2
chebi:101329				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3-oxanyl]-4-methoxybenzenesulfonamide		InChI=1S/C27H36N2O6S/c1-34-22-7-10-24(11-8-22)36(32,33)28-25-12-9-23(35-26(25)19-30)18-27(31)29-15-13-21(14-16-29)17-20-5-3-2-4-6-20/h2-8,10-11,21,23,25-26,28,30H,9,12-19H2,1H3/t23-,25-,26+/m0/s1	COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	JXWMWOXWMMUZLT-AYRHNUGRSA-N	C27H36N2O6S	516.652				lincs	LSM-12695;	;formula	C27H36N2O6S
chebi:117931				2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		InChI=1S/C12H19NO5/c1-3-11(15)13-9-5-4-8(6-12(16)17-2)18-10(9)7-14/h4-5,8-10,14H,3,6-7H2,1-2H3,(H,13,15)/t8-,9+,10-/m1/s1	CCC(=O)N[C@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)OC	FSRWVHNAALREIT-KXUCPTDWSA-N	C12H19NO5	257.283				lincs	LSM-29380;	;formula	C12H19NO5
chebi:71448				beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->4)]-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc		CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	betaTri	beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)]-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc	beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl-(1->3)-[beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	InChI=1S/C94H157N5O71/c1-20(113)95-39-49(123)69(29(10-104)145-81(39)143)159-82-40(96-21(2)114)51(125)73(33(14-108)150-82)164-92-68(142)78(48(122)38(158-92)19-144-93-79(57(131)47(121)28(9-103)149-93)169-84-42(98-23(4)116)52(126)71(31(12-106)152-84)162-90-65(139)59(133)75(35(16-110)155-90)166-87-62(136)55(129)45(119)26(7-101)147-87)168-94-80(170-85-43(99-24(5)117)53(127)72(32(13-107)153-85)163-91-66(140)60(134)76(36(17-111)156-91)167-88-63(137)56(130)46(120)27(8-102)148-88)67(141)77(37(18-112)157-94)160-83-41(97-22(3)115)50(124)70(30(11-105)151-83)161-89-64(138)58(132)74(34(15-109)154-89)165-86-61(135)54(128)44(118)25(6-100)146-86/h25-94,100-112,118-143H,6-19H2,1-5H3,(H,95,113)(H,96,114)(H,97,115)(H,98,116)(H,99,117)/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49-,50-,51-,52-,53-,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71-,72-,73-,74+,75+,76+,77-,78+,79+,80+,81?,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94-/m1/s1	PVEMJFHVVVDQHS-QEACKWLOSA-N	2493.24330	C94H157N5O71	beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-alpha-D-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose				pmid	22948803;	;formula	C94H157N5O71
chebi:114689				2-[[(4,6-dimethyl-2-pyrimidinyl)hydrazo]methylidene]-5-phenylcyclohexane-1,3-dione		CC1=CC(=NC(=N1)NN/C=C\\2/C(=O)CC(CC2=O)C3=CC=CC=C3)C	C19H20N4O2	InChI=1S/C19H20N4O2/c1-12-8-13(2)22-19(21-12)23-20-11-16-17(24)9-15(10-18(16)25)14-6-4-3-5-7-14/h3-8,11,15,20H,9-10H2,1-2H3,(H,21,22,23)/b16-11-	336.388	YTPNYSRDAKYDPI-WJDWOHSUSA-N				lincs	LSM-26151;	;formula	C19H20N4O2
chebi:15356		chebi:23508	chebi:14061	chebi:4050		cysteine		cysteine	2-amino-3-mercaptopropanoic acid	Hcys	Cysteine	Cys	Cystein	2-Amino-3-mercaptopropionic acid	InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)	XUJNEKJLAYXESH-UHFFFAOYSA-N	NC(CS)C(O)=O	cisteina	121.15922	C3H7NO2S	Zystein	C	2-amino-3-sulfanylpropanoic acid		chebi:26834	chebi:33704		wikipedia	Cysteine;	;beilstein	1721406;	;kegg	C00736;	;gmelin	2933;	;formula	C3H7NO2S;	;cas	3374-22-9;	;pmid	25181601	17439666;	;knapsack	C00001351	C00007323;	;reaxys	1721406
chebi:73503				Glu-Asp		alpha-Glu-Asp	L-alpha-glutamyl- L-aspartic acid	InChI=1S/C9H14N2O7/c10-4(1-2-6(12)13)8(16)11-5(9(17)18)3-7(14)15/h4-5H,1-3,10H2,(H,11,16)(H,12,13)(H,14,15)(H,17,18)/t4-,5-/m0/s1	alpha-glutamylaspartic acid	262.21670	FYYSIASRLDJUNP-WHFBIAKZSA-N	N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O	L-Glu-L-Asp	C9H14N2O7	ED	alpha-L-Glu-L-Asp	glutamylaspartic acid	E-D		chebi:46761		cas	3918-84-1;	;hmdb	HMDB28815;	;reaxys	1715449;	;formula	C9H14N2O7
chebi:38335		chebi:38078	chebi:38334		dithiolane		C3H6S2	dithiolane				formula	C3H6S2
chebi:112818				N-[(3-hydroxyanilino)-sulfanylidenemethyl]-2-furancarboxamide		RMDOBGURCUPDKG-UHFFFAOYSA-N	InChI=1S/C12H10N2O3S/c15-9-4-1-3-8(7-9)13-12(18)14-11(16)10-5-2-6-17-10/h1-7,15H,(H2,13,14,16,18)	262.286	C1=CC(=CC(=C1)O)NC(=S)NC(=O)C2=CC=CO2	C12H10N2O3S				lincs	LSM-24228;	;formula	C12H10N2O3S
chebi:100826				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-methoxyacetamide		InChI=1S/C16H26N2O5/c1-22-11-15(20)17-13-6-5-12(23-14(13)10-19)9-16(21)18-7-3-2-4-8-18/h5-6,12-14,19H,2-4,7-11H2,1H3,(H,17,20)/t12-,13+,14-/m1/s1	326.389	COCC(=O)N[C@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)N2CCCCC2	C16H26N2O5	BHRCWANBCSKYFS-HZSPNIEDSA-N				lincs	LSM-12200;	;formula	C16H26N2O5
chebi:107619				2-(4-fluorophenyl)-3-(2-furanylmethyl)-10-methylpyrimido[4,5-b]quinoline-4,5-dione		InChI=1S/C23H16FN3O3/c1-26-18-7-3-2-6-17(18)20(28)19-22(26)25-21(14-8-10-15(24)11-9-14)27(23(19)29)13-16-5-4-12-30-16/h2-12H,13H2,1H3	ATRJAQVYBJKZJK-UHFFFAOYSA-N	401.391	C23H16FN3O3	CN1C2=CC=CC=C2C(=O)C3=C1N=C(N(C3=O)CC4=CC=CO4)C5=CC=C(C=C5)F				lincs	LSM-18975;	;formula	C23H16FN3O3
chebi:94554				(3R,5R)-7-[(1S,2S,6S,8S,8aS)-6-hydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid		424.529	InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22+/m0/s1	CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)O	TUZYXOIXSAXUGO-SDYRHPPTSA-N	C23H36O7				lincs	LSM-5402;	;formula	C23H36O7
chebi:42045				(3R)-3-butylpiperidine		5-BUTYLPIPERIDINE	InChI=1S/C9H19N/c1-2-3-5-9-6-4-7-10-8-9/h9-10H,2-8H2,1H3/t9-/m1/s1	C9H19N	141.25390	HWWOYRDUDOPLLL-SECBINFHSA-N	(3R)-3-butylpiperidine	[H]N1C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]				pdbechem	DIY;	;formula	C9H19N
chebi:67632				(-)-(7R,7'R,7''S,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5-tetramethoxy-7,9':7',9-diepoxy-4,8''-oxy-8,8'-sesquineolignan-7'',9''-diol		(1S,2S)-1-(3-hydroxy-2-methoxyphenyl)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol	COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@@H](O)c2cccc(O)c2OC)c(OC)c1	InChI=1S/C31H36O11/c1-36-23-10-16(8-9-21(23)33)28-19-14-41-29(20(19)15-40-28)17-11-24(37-2)31(25(12-17)38-3)42-26(13-32)27(35)18-6-5-7-22(34)30(18)39-4/h5-12,19-20,26-29,32-35H,13-15H2,1-4H3/t19-,20-,26+,27+,28+,29+/m1/s1	QHRLSLOEICSBNJ-MIJLFIHUSA-N	C31H36O11	584.61090		chebi:15734	chebi:51681		pmid	21469695;	;formula	C31H36O11
chebi:67436				Hofmeisterin II		InChI=1S/C18H18O4/c1-11-3-5-13(17(21)9-11)15(19)7-8-16(20)14-6-4-12(2)10-18(14)22/h3-6,9-10,21-22H,7-8H2,1-2H3	Cc1ccc(C(=O)CCC(=O)c2ccc(C)cc2O)c(O)c1	C18H18O4	VCMZMLWIPPPAOG-UHFFFAOYSA-N	298.33310		chebi:22951		pmid	21391659;	;formula	C18H18O4
chebi:103195				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		465.423	ILIPRRONQGJVHL-VKSDOSABSA-N	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC(F)(F)F	InChI=1S/C22H22F3N3O5/c23-22(24,25)11-27-19(30)8-14-7-16-15-6-13(28-21(31)12-2-1-5-26-9-12)3-4-17(15)33-20(16)18(10-29)32-14/h1-6,9,14,16,18,20,29H,7-8,10-11H2,(H,27,30)(H,28,31)/t14-,16+,18+,20-/m1/s1	C22H22F3N3O5				lincs	LSM-14540;	;formula	C22H22F3N3O5
chebi:102605				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		371.407	COC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	InChI=1S/C16H21NO7S/c1-22-15(19)7-10-6-12-11-5-9(17-25(2,20)21)3-4-13(11)24-16(12)14(8-18)23-10/h3-5,10,12,14,16-18H,6-8H2,1-2H3/t10-,12-,14-,16+/m1/s1	C16H21NO7S	STSQWNRYWIJNCW-AEKOTVAKSA-N		chebi:35358		lincs	LSM-13952;	;formula	C16H21NO7S
chebi:105218				N-(1,3-benzodioxol-5-yl)-4-(2-furanylmethyl)-1-piperazinecarbothioamide		C1CN(CCN1CC2=CC=CO2)C(=S)NC3=CC4=C(C=C3)OCO4	345.418	C17H19N3O3S	SJXKOSOSNRUTAX-UHFFFAOYSA-N	InChI=1S/C17H19N3O3S/c24-17(18-13-3-4-15-16(10-13)23-12-22-15)20-7-5-19(6-8-20)11-14-2-1-9-21-14/h1-4,9-10H,5-8,11-12H2,(H,18,24)				lincs	LSM-16581;	;formula	C17H19N3O3S
chebi:31486				Dihydro-NAME		Dihydro-nogalonic acid methyl ester	COC(=O)Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1C(=O)CC(C)O	InChI=1S/C21H18O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,9,22-23,27H,6,8H2,1-2H3	Dihydro-NAME	398.364	C21H18O8	PUVXBJLNMVCYJW-UHFFFAOYSA-N		chebi:22580		kegg	C12418;	;formula	C21H18O8
chebi:116641				N-[(3-chlorophenyl)methylideneamino]-4-quinazolinamine		C1=CC=C2C(=C1)C(=NC=N2)NN=CC3=CC(=CC=C3)Cl	NMIGSHVBGMMIAN-UHFFFAOYSA-N	InChI=1S/C15H11ClN4/c16-12-5-3-4-11(8-12)9-19-20-15-13-6-1-2-7-14(13)17-10-18-15/h1-10H,(H,17,18,20)	282.728	C15H11ClN4				lincs	LSM-28096;	;formula	C15H11ClN4
chebi:47564		chebi:6971		mometasone furoate		InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1	mometasone 17-furoate	[H][C@@]12C[C@@H](C)[C@](OC(=O)c3ccco3)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	C27H30Cl2O6	521.42890	MOMETASONE FUROATE	WOFMFGQZHJDGCX-ZULDAHANSA-N	9,21-dichloro-11beta-hydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-17-yl furan-2-carboxylate		chebi:36885	chebi:77166	chebi:50856		wikipedia	Mometasone;	;beilstein	4340538;	;pdbechem	MOF;	;kegg	D00690;	;formula	C27H30Cl2O6;	;patent	US4472393	EP57401;	;cas	83919-23-7;	;drugbank	DB00764
chebi:3699				cimetidine		InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)	N-cyano-N'-methyl-N''-(2-([(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl)ethyl)guanidine	Cimetag	252.34048	Ulcerfen	cimetidinum	2-cyano-1-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine	Tagamet HB 200	N''-cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine	C10H16N6S	cimetidine	CN\\C(NCCSCc1nc[nH]c1C)=N\\C#N	AQIXAKUUQRKLND-UHFFFAOYSA-N	cimetidina	2-cyano-1-methyl-3-(2-(((5-methylimidazol-4-yl)methyl)thio)ethyl)guanidine	1-Cyano-2-methyl-3-(2-(((5-methyl-4-imidazolyl)methyl)thio)ethyl)guanidine		chebi:18379	chebi:22327		wikipedia	Cimetidine;	;lincs	LSM-2404;	;kegg	D00295;	;hmdb	HMDB14644;	;formula	C10H16N6S;	;patent	BE804144	US3950333;	;cas	51481-61-9;	;drugbank	DB00501;	;reaxys	6516325;	;pmid	7229121	15637527	11910267
chebi:130253				(2R,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=C(C=C3)F)[C@H](C)CO)C	OVZIEXAUCBNZBO-JKSBSHDWSA-N	C24H32FN3O3	InChI=1S/C24H32FN3O3/c1-5-10-27(4)14-22-16(2)13-28(17(3)15-29)24(30)21-11-19(12-26-23(21)31-22)18-6-8-20(25)9-7-18/h6-9,11-12,16-17,22,29H,5,10,13-15H2,1-4H3/t16-,17+,22-/m0/s1	429.528				lincs	LSM-41802;	;formula	C24H32FN3O3
chebi:121212				7-[(4-acetylphenoxy)methyl]-5-thiazolo[3,2-a]pyrimidinone		InChI=1S/C15H12N2O3S/c1-10(18)11-2-4-13(5-3-11)20-9-12-8-14(19)17-6-7-21-15(17)16-12/h2-8H,9H2,1H3	CC(=O)C1=CC=C(C=C1)OCC2=CC(=O)N3C=CSC3=N2	C15H12N2O3S	300.334	WILZTVLXKRTKNX-UHFFFAOYSA-N		chebi:76224		lincs	LSM-32655;	;formula	C15H12N2O3S
chebi:114770				LSM-26232		C17H23N6	InChI=1S/C17H22N6/c1-3-23(14-7-4-6-13(2)10-14)9-5-8-18-16-15-17(20-11-19-15)22-12-21-16/h4,6-7,10-12H,3,5,8-9H2,1-2H3,(H2,18,19,20,21,22)/p+1	CCN(CCCNC1=[NH+]C=NC2=C1NC=N2)C3=CC=CC(=C3)C	311.405	JVTCKOKKQHNTRM-UHFFFAOYSA-O		chebi:35666		lincs	LSM-26232;	;formula	C17H23N6
chebi:84315				L-arginyl-L-alpha-amino acid(1+)		NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H]([*])C([O-])=O	C8H17N5O3R	L-arginyl-L-alpha-amino acid				pmid	19352016;	;formula	C8H17N5O3R
chebi:123045				N-[(1S,3R,4aR,9aS)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5CC5	C23H30N2O5	RVCZJXOSFIZTQF-MDRHQERFSA-N	InChI=1S/C23H30N2O5/c26-12-20-22-18(9-16(29-20)10-21(27)24-11-13-4-5-13)17-8-15(6-7-19(17)30-22)25-23(28)14-2-1-3-14/h6-8,13-14,16,18,20,22,26H,1-5,9-12H2,(H,24,27)(H,25,28)/t16-,18-,20+,22+/m1/s1	414.496				lincs	LSM-34488;	;formula	C23H30N2O5
chebi:69687				2,4-Dodecadienamide		195.30120	InChI=1S/C12H21NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h8-11H,2-7H2,1H3,(H2,13,14)/b9-8+,11-10+	CCCCCCC\\C=C\\C=C\\C(N)=O	C12H21NO	ZJDVIVOFURPUPP-BNFZFUHLSA-N		chebi:51689	chebi:47985		pmid	21973101;	;formula	C12H21NO
chebi:125828				1-[(3S,9R,10R)-9-[[(3,5-dimethyl-4-isoxazolyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=C(ON=C4C)C	753.831	C35H46F3N5O8S	InChI=1S/C35H46F3N5O8S/c1-21-18-43(22(2)20-44)33(45)29-17-28(40-34(46)39-27-12-10-26(11-13-27)35(36,37)38)14-15-30(29)50-23(3)9-7-8-16-49-31(21)19-42(6)52(47,48)32-24(4)41-51-25(32)5/h10-15,17,21-23,31,44H,7-9,16,18-20H2,1-6H3,(H2,39,40,46)/t21-,22-,23+,31+/m1/s1	QMGYLKINQXSPDQ-XSIZLMRRSA-N		chebi:24995		lincs	LSM-37396;	;formula	C35H46F3N5O8S
chebi:60829				streptothricin D(5+)		InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(46)37-8-2-5-16(34)11-21(47)38-9-3-6-17(35)12-22(48)40-25-26(49)27(53-30(36)51)19(14-44)52-29(25)43-31-41-23-18(45)13-39-28(50)24(23)42-31/h15-19,23-27,29,44-45,49H,1-14,32-35H2,(H2,36,51)(H,37,46)(H,38,47)(H,39,50)(H,40,48)(H2,41,42,43)/p+5/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,29+/m0/s1	streptothricin D penta-cation	streptothricin D	763.90630	racemomycin B(5+)	WUJTXMVGXDQPNN-OTQKCRDJSA-S	streptothricin D pentacation	racemomycin B penta-cation	racemomycin B pentacation	C31H63N12O10	[H][C@]12N\\C(N[C@]1([H])C(=O)NC[C@H]2O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCC[NH3+]	antibiotic OP 2C pentacation	antibiotic OP 2C(5+)	(4S)-6-{[(4S)-4-ammonio-6-{[(4S)-4-ammonio-6-{[(2R,3R,4S,5R,6R)-5-(carbamoyloxy)-4-hydroxy-6-(hydroxymethyl)-2-{[(2E,3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]ammonio}tetrahydro-2H-pyran-3-yl]amino}-6-oxohexyl]amino}-6-oxohexyl]amino}-6-oxohexane-1,4-diaminium	antibiotic OP 2C penta-cation		chebi:58001	chebi:60251		pmid	19897889	16641084;	;formula	C31H63N12O10
chebi:8426				probenecid		probenecide	4-(dipropylsulfamoyl)benzoic acid	p-(Dipropylsulfamoyl)benzoic acid	C13H19NO4S	InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)	4-(N,N-Dipropylsulfamoyl)benzoesaeure	probenecida	probenecid	CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(O)=O	4-((Dipropylamino)sulfonyl)benzoic acid	probenecidum	4-(Di-n-propylsulfamoyl)benzoesaeure	DBABZHXKTCFAPX-UHFFFAOYSA-N	Probenecid Acid	285.35900		chebi:35358	chebi:22723		wikipedia	Probenecid;	;beilstein	2815775;	;lincs	LSM-4140;	;kegg	D00475	C07372;	;formula	C13H19NO4S;	;drugbank	DB01032;	;cas	57-66-9;	;patent	US2608507;	;reaxys	2815775;	;pmid	22854641	23129053	21861129	22681402	22321288	509935	21938493	22561103	22582566
chebi:100392				2-[(1R,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		MZNDQAVBBCTOIA-JFXHBBLLSA-N	C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CN=CC=C5	527.567	InChI=1S/C26H26FN3O6S/c27-17-3-6-20(7-4-17)37(33,34)30-18-5-8-23-21(10-18)22-11-19(35-24(15-31)26(22)36-23)12-25(32)29-14-16-2-1-9-28-13-16/h1-10,13,19,22,24,26,30-31H,11-12,14-15H2,(H,29,32)/t19-,22+,24+,26-/m0/s1	C26H26FN3O6S		chebi:35358		lincs	LSM-11767;	;formula	C26H26FN3O6S
chebi:72071				phosphatidylserine 38:0(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	819.1202	C44H85NO10P	PS(38:0)	phosphatidylserine(38:0)	PS 38:0		chebi:57262		formula	C44H85NO10P
chebi:133812				(5S,6S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate(1-)		(5S,6S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-eicosapentaenoate	InChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/p-1/b5-3-,8-6-,9-7+,13-10+,14-11+/t17?,18-,19-/m0/s1	ZPAJZAMPZXISSE-JXZUESEDSA-M	C20H27O4	[C@H]1(CCCC([O-])=O)[C@H](/C=C/C=C/C=C\\C\\C=C/C=C/C(CC)O)O1	331.427		chebi:62937		pmid	17114001;	;formula	C20H27O4
chebi:58825				(R)-beta-alanopine(1-)		InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1	C6H10NO4	(R)-beta-alanopine	(R)-beta-alanopine anion	(2R)-2-[(2-carboxylatoethyl)azaniumyl]propanoate	160.14790	(2R)-2-[(2-carboxylatoethyl)ammonio]propanoate	OAWHMSFCLIYBHE-SCSAIBSYSA-M	C[C@@H]([NH2+]CCC([O-])=O)C([O-])=O		chebi:33558		formula	C6H10NO4
chebi:127482				(3S)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-N-[3-(4-morpholinyl)propyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		C32H45N5O4S	ZULKXFIPSRALQH-DHZXTJRXSA-N	595.798	InChI=1S/C32H45N5O4S/c1-32(2,3)42(40)37-23-26-22-27(31(39)33-13-8-15-36-16-19-41-20-17-36)34-30(29(26)28(37)12-18-38)25-11-6-9-24(21-25)10-7-14-35(4)5/h6,9,11,21-22,28,38H,8,12-20,23H2,1-5H3,(H,33,39)/t28-,42?/m0/s1	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C#CCN(C)C)C(=O)NCCCN4CCOCC4				lincs	LSM-39040;	;formula	C32H45N5O4S
chebi:101193				2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC(=CC=C4)F	414.471	WXYXTVXIMWIJFY-YZBYQZESSA-N	C23H27FN2O4	InChI=1S/C23H27FN2O4/c1-26(2)16-6-7-20-18(9-16)19-10-17(29-21(13-27)23(19)30-20)11-22(28)25-12-14-4-3-5-15(24)8-14/h3-9,17,19,21,23,27H,10-13H2,1-2H3,(H,25,28)/t17-,19-,21+,23+/m1/s1				lincs	LSM-12562;	;formula	C23H27FN2O4
chebi:130913				LSM-42461		ZAVIOMULRGKDPY-JTHBVZDNSA-N	C24H34N2O2	CCC(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3CCCC3)CO)C4=CC=C(C=C4)C=CC	382.540	InChI=1S/C24H34N2O2/c1-3-7-18-10-12-20(13-11-18)23-21(15-27)26(14-19-8-5-6-9-19)24(23)16-25(17-24)22(28)4-2/h3,7,10-13,19,21,23,27H,4-6,8-9,14-17H2,1-2H3/t21-,23+/m0/s1				lincs	LSM-42461;	;formula	C24H34N2O2
chebi:99049				LSM-10428		440.492	CN1[C@@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)F)[C@H]1[C@H]([C@@H]2CO)C(=O)NC5=NC=CS5	InChI=1S/C22H21FN4O3S/c1-26-17-10-27-16(6-5-14(21(27)30)12-3-2-4-13(23)9-12)19(26)18(15(17)11-28)20(29)25-22-24-7-8-31-22/h2-9,15,17-19,28H,10-11H2,1H3,(H,24,25,29)/t15-,17-,18+,19+/m1/s1	C22H21FN4O3S	CVDFBNGMHHTSQY-YSHGAJCASA-N				lincs	LSM-10428;	;formula	C22H21FN4O3S
chebi:48352				(S)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline		(1S)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline	VKRKVLLLTIHDEF-KRWDZBQOSA-N	C17H19N	CN1CCc2ccccc2[C@@H]1Cc1ccccc1	237.33950	InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/t17-/m0/s1		chebi:15979		beilstein	8038099;	;formula	C17H19N
chebi:122441				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[[4-oxanyl(oxo)methyl]amino]ethyl]-3-oxanyl]-4-pyridinecarboxamide		391.462	ZAWCCEHPCRSVNF-KZNAEPCWSA-N	InChI=1S/C20H29N3O5/c24-13-18-17(23-20(26)14-3-8-21-9-4-14)2-1-16(28-18)5-10-22-19(25)15-6-11-27-12-7-15/h3-4,8-9,15-18,24H,1-2,5-7,10-13H2,(H,22,25)(H,23,26)/t16-,17-,18-/m1/s1	C1C[C@H]([C@H](O[C@H]1CCNC(=O)C2CCOCC2)CO)NC(=O)C3=CC=NC=C3	C20H29N3O5				lincs	LSM-33884;	;formula	C20H29N3O5
chebi:10295				alpha-L-sorbopyranose		InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1	OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O	alpha-L-Sorbopyranose	180.15588	alpha-L-sorbopyranose	C6H12O6	LKDRXBCSQODPBY-BGPJRJDNSA-N		chebi:48649		beilstein	1423190;	;cas	470-15-5;	;kegg	C08356;	;gmelin	1007083;	;formula	C6H12O6
chebi:39320				1,2,4,5-tetrazine		HTJMXYRLEDBSLT-UHFFFAOYSA-N	C2H2N4	c1nncnn1	1,2,4,5-tetraazine	InChI=1S/C2H2N4/c1-3-5-2-6-4-1/h1-2H	1,2,4,5-tetrazine	sym-tetrazine	s-tetrazine	82.06424		chebi:39321		cas	290-96-0;	;beilstein	1559;	;gmelin	323490;	;formula	C2H2N4
chebi:88279				Sirius red F3B		C.I. direct red 80	Direct red 80	C.I. 35780	Hexasodium 7,7'-(carbonyldiimino)bis(4-hydroxy-3-((2-sulphonato-4-((4-sulphonatophenyl)azo)phenyl)azo)naphthalene-2-sulphonate)	YIQKLZYTHXTDDT-UHFFFAOYSA-H	C.I. Direct Red 80, hexasodium salt	C45H26N10Na6O21S6	[Na+].[Na+].[Na+].C12=CC=C(C=C1C=C(C(=C2O)N=NC=3C=CC(=CC3S([O-])(=O)=O)N=NC=4C=CC(=CC4)S([O-])(=O)=O)S([O-])(=O)=O)NC(NC=5C=C6C(=CC5)C(=C(N=NC=7C=CC(=CC7S([O-])(=O)=O)N=NC=8C=CC(=CC8)S([O-])(=O)=O)C(=C6)S([O-])(=O)=O)O)=O.[Na+].[Na+].[Na+]	hexasodium 7,7'-(carbonyldiazanediyl)bis[4-hydroxy-3-({2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl}diazenyl)naphthalene-2-sulfonate]	1373.079	InChI=1S/C45H32N10O21S6.6Na/c56-43-33-13-5-27(17-23(33)19-39(81(71,72)73)41(43)54-52-35-15-7-29(21-37(35)79(65,66)67)50-48-25-1-9-31(10-2-25)77(59,60)61)46-45(58)47-28-6-14-34-24(18-28)20-40(82(74,75)76)42(44(34)57)55-53-36-16-8-30(22-38(36)80(68,69)70)51-49-26-3-11-32(12-4-26)78(62,63)64;;;;;;/h1-22,56-57H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;/q;6*+1/p-6				cas	2610-10-8;	;pmid	21417582	26261516	25305604;	;formula	C45H26N10Na6O21S6;	;reaxys	8185575
chebi:88809				DG(14:0/18:1(11Z)/0:0)		1-Myristoyl-2-vaccenoyl-sn-glycerol	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate	DG(14:0/18:1n7)	Diglyceride	Diacylglycerol	DG(14:0/18:1w7)	DAG(14:0/18:1)	DAG(32:1)	InChI=1S/C35H66O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h13,15,33,36H,3-12,14,16-32H2,1-2H3/b15-13-/t33-/m0/s1	DAG(14:0/18:1w7)	Diacylglycerol(14:0/18:1)	Diacylglycerol(14:0/18:1w7)	C35H66O5	XITYIRJXXQNQKT-ZWOXTJJBSA-N	DG(14:0/18:1)	Diacylglycerol(14:0/18:1n7)	DG(32:1)	Diacylglycerol(32:1)	566.897	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])O	DAG(14:0/18:1n7)		chebi:18035		hmdb	HMDB07014;	;pmid	20671299;	;formula	C35H66O5
chebi:59966				ADP-D-glycero-beta-D-manno-heptose		KMSFWBYFWSKGGR-FQBROAFUSA-N	619.36770	[H][C@@]1(O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO	adenine 5'-[3-(D-glycero-beta-D-manno-heptopyranosyl) dihydrogen diphosphate]	C17H27N5O16P2	InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1		chebi:16693		beilstein	9682502;	;formula	C17H27N5O16P2
chebi:83413				ovothiol B		N,3-dimethyl-5-sulfanyl-L-histidine	CN[C@@H](Cc1c(S)ncn1C)C(O)=O	215.27300	VBMIRSPJYVMQOI-YFKPBYRVSA-N	L-ovothiol B	InChI=1S/C8H13N3O2S/c1-9-5(8(12)13)3-6-7(14)10-4-11(6)2/h4-5,9,14H,3H2,1-2H3,(H,12,13)/t5-/m0/s1	C8H13N3O2S		chebi:82711	chebi:84076		pmid	3651433;	;formula	C8H13N3O2S
chebi:66567				lespeflorin G5		InChI=1S/C26H30O4/c1-14(2)6-8-17-22(27)11-10-19-24(17)29-13-21-20-12-16(5)23(28)18(9-7-15(3)4)25(20)30-26(19)21/h6-7,10-12,21,26-28H,8-9,13H2,1-5H3/t21-,26-/m0/s1	[H][C@@]12COc3c(CC=C(C)C)c(O)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(O)c(C)cc21	(6aR,11aR)-8-methyl-4,10-bis(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol	XQHLJEHHIHCILO-LVXARBLLSA-N	C26H30O4	406.51400		chebi:26377		pmid	19132934;	;formula	C26H30O4;	;reaxys	19089531
chebi:32332				dTDP-3-amino-2,3,6-trideoxy-D-threo-hexopyranos-4-ulose		C[C@H]1O[C@@H](C[C@@H](N)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	dTDP-3-amino-2,3,6-trideoxy-D-threo-hexopyranos-4-ulose	529.330	C16H25N3O13P2	IVWGOICUSBJICO-OJEZURLMSA-N	InChI=1S/C16H25N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-13,20H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9-,10+,11-,12-,13-/m1/s1				kegg	C12318;	;formula	C16H25N3O13P2
chebi:7292				N-Glycosyl-L-asparagine		RDVZONQWDDILKB-ITZFQDDFSA-N	C10H18N2O8	N-Glycosyl-L-asparagine	InChI=1S/C10H18N2O8/c11-3(10(18)19)1-5(14)12-9-8(17)7(16)6(15)4(2-13)20-9/h3-4,6-9,13,15-17H,1-2,11H2,(H,12,14)(H,18,19)/t3-,4+,6+,7-,8+,9+/m0/s1	294.259	N[C@@H](CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O		chebi:35258		kegg	C03411;	;formula	C10H18N2O8
chebi:28266		chebi:5112	chebi:24058		fluorene		C1c2ccccc2-c2ccccc12	166.21850	NIHNNTQXNPWCJQ-UHFFFAOYSA-N	Fluoren	2,2'-Methylenebiphenyl	o-biphenylenemethane	fluorene	C13H10	InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2	Fluorene	Diphenylenemethane	9H-fluorene				wikipedia	Fluorene;	;cas	86-73-7;	;kegg	C07715;	;formula	C13H10;	;gmelin	28451;	;um-bbd_compid	c0388;	;beilstein	1363491;	;reaxys	1363491;	;pmid	17285163	15120562;	;metacyc	FLUORENE
chebi:32331				dTDP-3-amino-2,3,6-trideoxy-C-methyl-D-erythro-hexopyranos-4-ulose		C17H27N3O13P2	dTDP-3-amino-2,3,6-trideoxy-C-methyl-D-erythro-hexopyranos-4-ulose	LXNLHPYBLNFMEH-XXXNSVIPSA-N	543.357	C[C@H]1O[C@@H](C[C@](C)(N)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	InChI=1S/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/t9-,10+,11-,12-,13-,17+/m1/s1				kegg	C12319;	;formula	C17H27N3O13P2
chebi:125069				3-[4-[(1R,5S)-3-[1,3-benzodioxol-5-yl(oxo)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile		C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CC=CC(=C6)C#N	OYYJXKYOUHORTN-OFFJZUQKSA-N	423.464	C26H21N3O3	InChI=1S/C26H21N3O3/c27-12-16-2-1-3-19(10-16)17-4-6-18(7-5-17)25-21-13-29(14-22(25)28-21)26(30)20-8-9-23-24(11-20)32-15-31-23/h1-11,21-22,25,28H,13-15H2/t21-,22+,25?		chebi:18379		lincs	LSM-36531;	;formula	C26H21N3O3
chebi:67683				Xerophilusin XII		C21H30O7	InChI=1S/C21H30O7/c1-9-10-8-11(22)12-19-7-5-6-18(2,3)13(19)16(25)21(26,28-17(19)27-4)20(12,14(9)23)15(10)24/h10-13,15-17,22,24-26H,1,5-8H2,2-4H3/t10-,11+,12+,13-,15-,16+,17+,19-,20+,21-/m1/s1	XHYABSFBWXRDOI-KVTWQIASSA-N	[H][C@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(O[C@@H]5OC)[C@]3([C@@H]1O)C(=O)C2=C	394.45870				pmid	21534539;	;formula	C21H30O7
chebi:82619				icariside II		3,5,7-trihydroxy-4'-methoxy-8-prenylflavone-3-O-rhamnopyranoside	514.52110	3,5,7-trihydroxy-4'-methoxy-8-prenylflavone-3-O-alpha-L-rhamnopyranoside	COc1ccc(cc1)-c1oc2c(CC=C(C)C)c(O)cc(O)c2c(=O)c1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	anhydroicaritin-3-O-alpha-L-rhamnopyranoside	5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside	InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20-,22+,23+,27-/m0/s1	NGMYNFJANBHLKA-LVKFHIPRSA-N	C27H30O10	baohuoside I				cas	113558-15-9;	;pmid	23526545	23720245	24858929	23807305	22493659	22785466	22403279	23368920	23028219	22687635	22216122	24607839	22743248	25076022	20026390;	;formula	C27H30O10;	;reaxys	71248
chebi:128427				[(3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-oxanyl)methanone		MWKSBEGZIHONLC-PMOQBDJRSA-N	C1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)C4=CC(=CC=C4)F)CO)C(=O)C5CCOCC5	410.482	C24H27FN2O3	InChI=1S/C24H27FN2O3/c25-18-3-1-2-16(12-18)17-4-5-21-20(13-17)23-19(22(14-28)26-21)6-9-27(23)24(29)15-7-10-30-11-8-15/h1-5,12-13,15,19,22-23,26,28H,6-11,14H2/t19-,22+,23-/m0/s1				lincs	LSM-39982;	;formula	C24H27FN2O3
chebi:16018		chebi:13728	chebi:2457		acyl-[acyl-carrier protein]		C3H4OSR2	Long-chain-acyl-[acyl-carrier protein]	acyl-[acyl-carrier protein]	Acyl-[acyl-carrier protein]				kegg	C00173;	;formula	C3H4OSR2
chebi:51962				naftalofos		N-hydroxynaphthalimide diethyl phosphate	naphthalophos	naftalofos	C16H16NO6P	naftalofosum	InChI=1S/C16H16NO6P/c1-3-21-24(20,22-4-2)23-17-15(18)12-9-5-7-11-8-6-10-13(14(11)12)16(17)19/h5-10H,3-4H2,1-2H3	349.27514	Rametin	ENT 25567	Bayer 25820	QNSIFYWAPWSAIJ-UHFFFAOYSA-N	2-[(diethoxyphosphoryl)oxy]-1H-benzo[de]isoquinoline-1,3(2H)-dione	Maretin	CCOP(=O)(OCC)ON1C(=O)c2cccc3cccc(C1=O)c23	phtalophos	S-940				cas	1491-41-4;	;beilstein	1551429;	;formula	C16H16NO6P;	;patent	DE962608
chebi:52246				platinum(II) octaethylporphyrin ketone		[3,3,7,8,12,13,17,18-octaethylporphyrin-2(3H)-onato-kappa(4)N(21),N(22),N(23),N(24)]platinum(II)	743.84500	InChI=1S/C36H45N4O.Pt/c1-9-21-22(10-2)28-18-30-25(13-5)26(14-6)32(39-30)20-34-36(15-7,16-8)35(41)33(40-34)19-31-24(12-4)23(11-3)29(38-31)17-27(21)37-28;/h17-20H,9-16H2,1-8H3,(H-,37,38,39,40,41);/q-1;+2/p-1	DKPOGYJJFLIBKP-UHFFFAOYSA-M	C36H44N4OPt	PtOEPK	CCC1=C(CC)C2=[N]3C1=Cc1c(CC)c(CC)c4C=C5[N]6=C(C=c7c(CC)c(CC)c(=C2)n7[Pt]36n14)C(=O)C5(CC)CC				formula	C36H44N4OPt
chebi:128797				(1S,2aS,8bS)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinoline-2-carboxamide		InChI=1S/C18H18FN3O2/c19-11-5-7-12(8-6-11)21-18(24)22-15-9-20-14-4-2-1-3-13(14)17(15)16(22)10-23/h1-8,15-17,20,23H,9-10H2,(H,21,24)/t15-,16-,17+/m1/s1	C18H18FN3O2	327.354	C1[C@@H]2[C@@H]([C@H](N2C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=CC=C4N1	ZANRKKPBGNDREH-ZACQAIPSSA-N				lincs	LSM-40349;	;formula	C18H18FN3O2
chebi:102953				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		RIFMDYVXBSMSIP-IXFSTUDKSA-N	InChI=1S/C25H33N3O4/c1-17-14-26-18(2)16-32-22-11-10-20(27-24(29)12-19-8-6-5-7-9-19)13-21(22)25(30)28(3)15-23(17)31-4/h5-11,13,17-18,23,26H,12,14-16H2,1-4H3,(H,27,29)/t17-,18+,23-/m0/s1	439.548	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C	C25H33N3O4		chebi:24995		lincs	LSM-14299;	;formula	C25H33N3O4
chebi:89162				DG(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z)/0:0)		DG(18:3w6/20:3w9)	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21-22,24-25,27-28,30,39,42H,3-11,13,15-16,20,23,26,29,31-38H2,1-2H3/b14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t39-/m0/s1	Diacylglycerol(18:3/20:3)	1-gamma-Linolenoyl-2-meadoyl-sn-glycerol	C41H68O5	Diacylglycerol	Diglyceride	DG(18:3/20:3)	(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate	MQZPKXGIDJXDBZ-HZCHVVOOSA-N	DG(38:6)	Diacylglycerol(38:6)	DAG(18:3n6/20:3n9)	1-g-Linolenoyl-2-meadoyl-sn-glycerol	DAG(18:3w6/20:3w9)	Diacylglycerol(18:3n6/20:3n9)	640.977	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])O	DG(18:3n6/20:3n9)	DAG(38:6)	Diacylglycerol(18:3w6/20:3w9)	DAG(18:3/20:3)		chebi:18035		hmdb	HMDB07284;	;pmid	20671299;	;formula	C41H68O5
chebi:91306				(20S,23)-dihydroxyvitamin D3		C27H44O3	20S,23-dihydroxyvitamin D3	C1[C@]2([C@](/C(=C/C=C/3\\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC(CC(C)C)O)O)[H])[H])C	PFGAVEWICNHWDW-OZCLJXQISA-N	(3S,5Z,7E)-9,10-secocholesta-5,7,10-triene-3,20,23-triol	416.637	InChI=1S/C27H44O3/c1-18(2)15-23(29)17-27(5,30)25-13-12-24-20(7-6-14-26(24,25)4)9-10-21-16-22(28)11-8-19(21)3/h9-10,18,22-25,28-30H,3,6-8,11-17H2,1-2,4-5H3/b20-9+,21-10-/t22-,23?,24-,25-,26-,27-/m0/s1	20S,23-dihydroxycholecalciferol	20S,23(OH)2D3				reaxys	20673696;	;formula	C27H44O3;	;pmid	25727742
chebi:44229		chebi:30894	chebi:44225		naphthalene-2-sulfonic acid		OS(=O)(=O)c1ccc2ccccc2c1	naphthalene-2-sulphonic acid	208.23472	beta-naphthalenesulfonic acid	KVBGVZZKJNLNJU-UHFFFAOYSA-N	2-NAPHTHALENESULFONIC ACID	naphthalene-2-sulfonic acid	beta-naphthylsulfonic acid	C10H8O3S	InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)	Naphthalene-2-sulfonate	2-naphthalenesulfonic acid		chebi:36336		beilstein	1955756;	;pdbechem	NAS;	;kegg	C16202;	;gmelin	83920;	;formula	208.23472	C10H8O3S;	;cas	120-18-3;	;drugbank	DB08254;	;pmid	24645539	25080254;	;reaxys	1955756
chebi:38538				acetaldehyde (Z)-hydrazone		SFYLHIMXJQGKGZ-RQOWECAXSA-N	InChI=1S/C2H6N2/c1-2-4-3/h2H,3H2,1H3/b4-2-	(1Z)-ethylidenehydrazine	C2H6N2	(1Z)-acetaldehyde hydrazone	[H]\\C(C)=N\\N	58.08252		chebi:38535		beilstein	3080092;	;formula	C2H6N2
chebi:74869				Trp-Glu		L-tryptophyl-L-glutamic acid	Tryptophyl-Glutamate	WE	PWIQCLSQVQBOQV-AAEUAGOBSA-N	tryptophylglutamic acid	InChI=1S/C16H19N3O5/c17-11(7-9-8-18-12-4-2-1-3-10(9)12)15(22)19-13(16(23)24)5-6-14(20)21/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1	L-Trp-L-Glu	333.33920	C16H19N3O5	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(O)=O)C(O)=O		chebi:46761		hmdb	HMDB29082;	;reaxys	4766043;	;formula	C16H19N3O5
chebi:103801				N-[(3S,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3	581.810	C30H51N3O6S	MOSVBDAIGOGSPE-UITIVDIESA-N	InChI=1S/C30H51N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h14-15,17,22-25,29,31,34H,6-13,16,18-21H2,1-5H3/t22-,23-,24-,29-/m0/s1		chebi:24995		lincs	LSM-15145;	;formula	C30H51N3O6S
chebi:62664				alpha-D-GlcNAc-(1->2)-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-GlcN-1P		[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO	alpha-GlcNAc-(1->2)-beta-Glc-(1->4)-[beta-Glc-(1->3)]-[alpha-Glc-(1->2)-beta-Glc-(1->6)]-alpha-Glc-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-beta-GlcN4P-(1->6)-alpha-GlcN-1P	InChI=1S/C66H113N3O59P2/c1-14(77)69-29-39(90)31(82)19(6-72)111-57(29)122-54-43(94)35(86)23(10-76)115-62(54)120-51-25(12-109-61-53(42(93)34(85)22(9-75)114-61)123-59-45(96)41(92)33(84)21(8-74)113-59)118-60(46(97)52(51)121-58-44(95)40(91)32(83)20(7-73)112-58)119-50-18(124-66(64(100)101)2-15(78)30(81)47(125-66)16(79)4-70)3-65(63(98)99,126-48(50)17(80)5-71)110-13-26-49(127-129(102,103)104)38(89)28(68)55(117-26)108-11-24-36(87)37(88)27(67)56(116-24)128-130(105,106)107/h15-62,70-76,78-97H,2-13,67-68H2,1H3,(H,69,77)(H,98,99)(H,100,101)(H2,102,103,104)(H2,105,106,107)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59-,60-,61-,62+,65-,66-/m1/s1	PMKIZDVRRZUMJC-IZYXMCMMSA-N	C66H113N3O59P2	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->3)]-[alpha-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)]-alpha-D-glucopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose	1954.53560				pmid	21590368;	;formula	C66H113N3O59P2
chebi:75145				2-aminooctanoic acid		2-aminocaprylic acid	C8H17NO2	2-amino-DL-caprylic acid	alpha-aminooctanoic acid	(+-)-2-aminooctanoic acid	DL-2-aminooctanoic acid	NSC 20147	dl-alpha-amino-n-caprylic acid	CCCCCCC(N)C(O)=O	DL-alpha-aminocaprylic acid	D,L-2-aminooctanoic acid	InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)	alpha-aminocaprylic acid	159.22610	AKVBCGQVQXPRLD-UHFFFAOYSA-N	dl-2-aminocaprylic acid	(+/-)-2-aminooctanoic acid		chebi:59755		hmdb	HMDB00991;	;formula	C8H17NO2;	;lipid_maps_instance	LMFA01100056;	;cas	644-90-6;	;reaxys	1722614;	;pmid	965460	14030438;	;metacyc	CPD-3687
chebi:100173				LSM-11550		LTECXWQWCPQLLD-ZTNZZFSWSA-N	C34H39N3O5	InChI=1S/C34H39N3O5/c1-22-17-37(23(2)20-38)33(39)32-31(28-14-7-8-15-29(28)36(32)4)27-13-6-5-11-26(27)21-42-30(22)19-35(3)18-24-10-9-12-25(16-24)34(40)41/h5-16,22-23,30,38H,17-21H2,1-4H3,(H,40,41)/t22-,23-,30+/m0/s1	569.692	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-11550;	;formula	C34H39N3O5
chebi:79896				17beta-Hydroxy-4-methylestr-4-en-3-one		4-Methyl-19-nortestosterone	288.42440	InChI=1S/C19H28O2/c1-11-12-3-4-15-14(13(12)5-7-17(11)20)9-10-19(2)16(15)6-8-18(19)21/h13-16,18,21H,3-10H2,1-2H3/t13-,14+,15+,16-,18-,19-/m0/s1	CC1=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@H]2CCC1=O	LKABUQNJWMHBKS-FIAUESIKSA-N	C19H28O2		chebi:47788		kegg	C15395;	;formula	C19H28O2
chebi:17948		chebi:42225	chebi:15206	chebi:23764	chebi:9415		(+)-taxifolin		(2R,3R)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one	(2R-trans)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4-benzopyrone	(+)-Taxifolin	Dihydroquercetin	304.25160	O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1	InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1	(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one	2,3-trans-dihydroquercetin	Taxifolin	(2R,3R)-dihydroquercetin	C15H12O7	CXQWRCVTCMQVQX-LSDHHAIUSA-N	(+)-Dihydroquercetin	trans-Dihydroquercetin		chebi:38747		wikipedia	Taxifolin;	;cas	480-18-2;	;lincs	LSM-5990;	;kegg	C01617;	;formula	C15H12O7;	;beilstein	93548;	;drugbank	DB02224;	;pdbechem	DQH;	;knapsack	C00000677
chebi:79149				oscr#27		InChI=1S/C22H40O6/c1-18-19(23)17-20(24)22(28-18)27-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-21(25)26/h13,15,18-20,22-24H,2-12,14,16-17H2,1H3,(H,25,26)/b15-13+/t18-,19+,20+,22+/m0/s1	BEKLYIAFACFFDO-UPBMBJRSSA-N	400.54940	C[C@@H]1O[C@@H](OCCCCCCCCCCCCC\\C=C\\C(O)=O)[C@H](O)C[C@H]1O	(2E)-16-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]hexadec-2-enoic acid	C22H40O6	16-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-hexadecenoic acid		chebi:79020		cas	1355682-27-7;	;smid	oscr%2327;	;reaxys	22233447;	;formula	C22H40O6;	;pmid	22239548
chebi:46409		chebi:37854	chebi:46405		tetravanadate(6-)		TETRAMETAVANADATE	[O-][V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])([O-])=O	InChI=1S/13O.4V/q;;;;;;;6*-1;;;;	JXIADNYSXBZKBU-UHFFFAOYSA-N	411.75820	tetrapolyvanadate	tridecaoxidotetravanadate(6-)	O13V4		chebi:53340		pdbechem	VO3;	;gmelin	334239;	;formula	O13V4	411.75820
chebi:68633				cortisol phosphate(2-)		C21H29O8P	cortisol phosphate anion	(11beta)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl phosphate	BGSOJVFOEQLVMH-VWUMJDOOSA-L	InChI=1S/C21H31O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28)/p-2/t14-,15-,16-,18+,19-,20-,21-/m0/s1	440.42390	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COP([O-])([O-])=O				formula	C21H29O8P
chebi:123480				1-(3,5-dichlorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]urea		WAMQJZQECGGADK-LMMKCTJWSA-N	InChI=1S/C20H27Cl2N5O3/c1-12(2)18-10-27(26-25-18)6-5-16-3-4-17(19(11-28)30-16)24-20(29)23-15-8-13(21)7-14(22)9-15/h7-10,12,16-17,19,28H,3-6,11H2,1-2H3,(H2,23,24,29)/t16-,17-,19+/m1/s1	456.367	C20H27Cl2N5O3	CC(C)C1=CN(N=N1)CC[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC(=CC(=C3)Cl)Cl				lincs	LSM-34922;	;formula	C20H27Cl2N5O3
chebi:97542				(2S,3S,3aR,9bR)-1-(cyclopentylcarbamoyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid		InChI=1S/C18H23N3O5/c22-9-12-11-8-20-13(6-3-7-14(20)23)15(11)21(16(12)17(24)25)18(26)19-10-4-1-2-5-10/h3,6-7,10-12,15-16,22H,1-2,4-5,8-9H2,(H,19,26)(H,24,25)/t11-,12-,15+,16-/m0/s1	C18H23N3O5	HAYQQCQIMZIRJI-RKLWJJNISA-N	361.393	C1CCC(C1)NC(=O)N2[C@@H]3[C@@H](CN4C3=CC=CC4=O)[C@@H]([C@H]2C(=O)O)CO				lincs	LSM-8921;	;formula	C18H23N3O5
chebi:47291				3-chloro-D-alanine zwitterion		(2S)-2-azaniumyl-3-chloropropanoate	InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1	C3H6ClNO2	ASBJGPTTYPEMLP-UWTATZPHSA-N	[NH3+][C@H](CCl)C([O-])=O	123.53800	3-chloro-D-alanine				pdbechem	C2N;	;formula	C3H6ClNO2
chebi:97200				2-[(3R,6aS,8S,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide		C24H35FN2O6S	C1CCC(CC1)CNC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3S(=O)(=O)C4=CC=C(C=C4)F)O	498.610	CDWYTZLAFHIRLQ-DWQJTFDBSA-N	InChI=1S/C24H35FN2O6S/c25-18-6-9-21(10-7-18)34(30,31)27-14-19(28)15-32-16-23-22(27)11-8-20(33-23)12-24(29)26-13-17-4-2-1-3-5-17/h6-7,9-10,17,19-20,22-23,28H,1-5,8,11-16H2,(H,26,29)/t19-,20+,22+,23-/m1/s1		chebi:35358		lincs	LSM-8579;	;formula	C24H35FN2O6S
chebi:57515				3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine zwitterion		C[N+](C)(C)CCCC(O)[C@H]([NH3+])C([O-])=O	InChI=1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7?,8-/m0/s1	3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine	205.27460	C9H21N2O3	(2S)-2-azaniumyl-3-hydroxy-6-(trimethylazaniumyl)hexanoate	ZRJHLGYVUCPZNH-MQWKRIRWSA-O				formula	C9H21N2O3
chebi:92133				LSM-2148		InChI=1S/C21H20O3/c1-21(2)14-13-16-10-12-18(23-3)19(20(16)24-21)17(22)11-9-15-7-5-4-6-8-15/h4-14H,1-3H3	C21H20O3	NDDWDLMAKORIRX-UHFFFAOYSA-N	320.382	CC1(C=CC2=C(O1)C(=C(C=C2)OC)C(=O)C=CC3=CC=CC=C3)C				lincs	LSM-2148;	;formula	C21H20O3
chebi:80434				Cyanidin 5-O-glucoside		OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(c(O)cc23)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-5-9(23)4-14-10(15)6-13(26)20(30-14)8-1-2-11(24)12(25)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1	C21H21O11	449.38480	PWORRIQTGXEXBH-GQUPQBGVSA-O		chebi:71583		kegg	C16298;	;formula	C21H21O11
chebi:63022				beta-D-Galp-(1->4)-beta-D-Glcp-SC6H4-p-NH2		RIQWCPMDWZXHSW-XZILNXCWSA-N	beta-D-Gal-(1->4)-beta-D-Glc-SC6H4-p-NH2	4-aminophenyl beta-D-galactosyl-(1->4)-1-thio-beta-D-glucoside	beta-D-Galp-(1->4)-beta-D-Glcp-SC6H4NH2	InChI=1S/C18H27NO10S/c19-7-1-3-8(4-2-7)30-18-15(26)13(24)16(10(6-21)28-18)29-17-14(25)12(23)11(22)9(5-20)27-17/h1-4,9-18,20-26H,5-6,19H2/t9-,10-,11+,12+,13-,14-,15-,16-,17+,18+/m1/s1	4-aminophenyl beta-D-galactopyranosyl-(1->4)-1-thio-beta-D-glucopyranoside	beta-D-Galp-(1->4)-beta-D-Glcp-SC6H4-4-NH2	beta-D-Gal-(1->4)-beta-D-Glc-SC6H4NH2	Nc1ccc(S[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1	4-aminophenyl 4-O-beta-D-galactopyranosyl-1-thio-beta-D-glucopyranoside	C18H27NO10S	Galbeta1-4Glcbeta-SC6H4-p-NH2	beta-D-Gal-(1->4)-beta-D-Glc-SC6H4-4-NH2	449.47300				pmid	2456994;	;formula	C18H27NO10S
chebi:111065				N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		596.759	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24+,25+,30-/m1/s1	DXYWKCBATINIRK-UBRKHCEVSA-N	C33H48N4O6	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-22508;	;formula	C33H48N4O6
chebi:76166				1,2-diacyl-3-O-[alpha-D-glucosyl-(1-> 2)-alpha-D-glucosyl]-sn-glycerol		OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O	1,2-diacyl-3-O-[alpha-D-glucosyl-(1-> 2)-alpha-D-glucosyl]-sn-glycerol	1,2-diacyl-3-O-[alpha-D-glucopyranosyl-(1-> 2)-alpha-D-glucopyranosyl]-sn-glycerol	C17H26O15R2				formula	C17H26O15R2
chebi:60079				alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide(1-)		alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO	941.02190	C42H72N2O21R		chebi:79346	chebi:35757		formula	C42H72N2O21R
chebi:106916				N-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		KOPUKDVKYXJRIR-ZQIPMTRKSA-N	602.806	InChI=1S/C33H54N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24-,25+,30+/m0/s1	C33H54N4O6	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3		chebi:24995		lincs	LSM-18270;	;formula	C33H54N4O6
chebi:102948				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		InChI=1S/C22H25ClN2O6S/c1-32(28,29)25-15-6-7-19-17(8-15)18-9-16(30-20(12-26)22(18)31-19)10-21(27)24-11-13-2-4-14(23)5-3-13/h2-8,16,18,20,22,25-26H,9-12H2,1H3,(H,24,27)/t16-,18+,20-,22-/m0/s1	480.964	LWPDCVYPXSZOFH-UPSSIMKTSA-N	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl	C22H25ClN2O6S		chebi:35358		lincs	LSM-14294;	;formula	C22H25ClN2O6S
chebi:94852				1-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-fluorophenyl)urea		OZYYCECXSZQYIA-MVYHEMRASA-N	InChI=1S/C29H32ClFN4O6S/c1-18-15-35(19(2)17-36)28(37)24-5-4-6-25(33-29(38)32-22-11-9-21(31)10-12-22)27(24)41-26(18)16-34(3)42(39,40)23-13-7-20(30)8-14-23/h4-14,18-19,26,36H,15-17H2,1-3H3,(H2,32,33,38)/t18-,19+,26+/m1/s1	619.106	C29H32ClFN4O6S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO		chebi:35358		lincs	LSM-6071;	;formula	C29H32ClFN4O6S
chebi:120513				8-fluoro-4H-thieno[3,2-c][1]benzopyran-2-carboxylic acid methyl ester		COC(=O)C1=CC2=C(S1)C3=C(C=CC(=C3)F)OC2	C13H9FO3S	InChI=1S/C13H9FO3S/c1-16-13(15)11-4-7-6-17-10-3-2-8(14)5-9(10)12(7)18-11/h2-5H,6H2,1H3	264.274	WKUSYBGGANBUCI-UHFFFAOYSA-N				lincs	LSM-31956;	;formula	C13H9FO3S
chebi:116202				7-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-benzopyran-2-one		MSXDLPJTYVZYDB-UHFFFAOYSA-N	C15H13NO4	InChI=1S/C15H13NO4/c1-9-13(10(2)20-16-9)8-18-12-5-3-11-4-6-15(17)19-14(11)7-12/h3-7H,8H2,1-2H3	CC1=C(C(=NO1)C)COC2=CC3=C(C=C2)C=CC(=O)O3	271.269				lincs	LSM-27658;	;formula	C15H13NO4
chebi:52600				ganglioside GA2 III3-sulfate		ganglioside GA2 III3-sulfates	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-3-O-sulfo-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O	C39H69N2O21SR	949.06500		chebi:36508		formula	C39H69N2O21SR
chebi:94799				5-(4-methoxyphenyl)-3-dithiolethione		KYLIZBIRMBGUOP-UHFFFAOYSA-N	COC1=CC=C(C=C1)C2=CC(=S)SS2	C10H8OS3	240.369	InChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3		chebi:51683		lincs	LSM-5969;	;formula	C10H8OS3
chebi:51860				dexmethylphenidate		dexmethylphenidate	InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1	C14H19NO2	COC(=O)[C@@H]([C@H]1CCCCN1)c1ccccc1	(+)-threo-methylphenidate	d-threo-methylphenidate	DUGOZIWVEXMGBE-CHWSQXEVSA-N	dexmethylphenidatum	methyl (2R)-phenyl[(2R)-piperidin-2-yl]acetate	methyl (R)-phenyl[(R)-piperidin-2-yl]acetate	dexmetilfenidato	233.30620		chebi:84276		cas	40431-64-9;	;beilstein	6116309;	;wikipedia	Dexmethylphenidate;	;formula	C14H19NO2
chebi:87228				sulfonamide antibiotic		sulfonamide antimicrobial agents	sulfonamide antibiotics	sulfonamide antimicrobial agent	sulphonamide antibiotics	sulphonamide antibiotic		chebi:35358		wikipedia	Sulfonamide_(medicine);	;pmid	24928456	26177406	25796473	25064257	24443047
chebi:73578				Leu-Val-Ser		317.38130	L-V-S	CC(C)C[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(O)=O	VKVDRTGWLVZJOM-DCAQKATOSA-N	InChI=1S/C14H27N3O5/c1-7(2)5-9(15)12(19)17-11(8(3)4)13(20)16-10(6-18)14(21)22/h7-11,18H,5-6,15H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10-,11-/m0/s1	L-Leu-L-Val-L-Ser	L-leucyl-L-valyl-L-serine	C14H27N3O5	LVS		chebi:47923		formula	C14H27N3O5
chebi:60343				1-methyl-7-nitroisatoic anhydride		222.15430	1M7	1-methyl-7-nitro-1H-benzo[d][1,3]oxazine-2,4-dione	Cn1c2cc(ccc2c(=O)oc1=O)[N+]([O-])=O	1-methyl-7-nitro-2H-3,1-benzoxazine-2,4(1H)-dione	InChI=1S/C9H6N2O5/c1-10-7-4-5(11(14)15)2-3-6(7)8(12)16-9(10)13/h2-4H,1H3	C9H6N2O5	MULNCJWAVSDEKJ-UHFFFAOYSA-N				beilstein	1128381;	;formula	C9H6N2O5
chebi:9275				Stizolobinate		InChI=1S/C9H9NO6/c10-5(7(11)12)3-4-1-2-6(8(13)14)16-9(4)15/h1-2,5H,3,10H2,(H,11,12)(H,13,14)	GHFJNBYZGVNAOV-UHFFFAOYSA-N	Stizolobinate	227.171	C9H9NO6	NC(Cc1ccc(oc1=O)C(O)=O)C(O)=O		chebi:83925		kegg	C06048;	;formula	C9H9NO6
chebi:78078				12-HPEPE(1-)		HDMYXONNVAOHFR-QGQBRVLBSA-M	(5Z,7Z,8Z,10E,14Z,17Z)-12-hydroperoxyeicosapentaenoate	(5Z,8Z,10E,14Z,17Z)-12-hydroperoxyicosapentaenoate	CC\\C=C/C\\C=C/CC(OO)\\C=C\\C=C/C\\C=C/CCCC([O-])=O	(5Z,8Z,10E,14Z,17Z)-12-hydroperoxyicosa-5,8,10,14,17-pentaenoate	InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b4-3-,9-7-,11-8-,13-10-,17-14+	C20H29O4	333.44240		chebi:76567	chebi:64012	chebi:57560	chebi:131876		formula	C20H29O4
chebi:111805				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		InChI=1S/C30H32F3N5O5/c1-18-15-38(19(2)17-39)28(41)24-14-23(35-27(40)20-10-12-34-13-11-20)8-9-25(24)43-26(18)16-37(3)29(42)36-22-6-4-21(5-7-22)30(31,32)33/h4-14,18-19,26,39H,15-17H2,1-3H3,(H,35,40)(H,36,42)/t18-,19-,26+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	599.602	CEYHIDAYCYBVJJ-LZJCXSABSA-N	C30H32F3N5O5				lincs	LSM-23218;	;formula	C30H32F3N5O5
chebi:88552				cis-3-Decene		140.266	CC/C(=C(\\CCCCCC)/[H])/[H]	C10H20	InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3/b7-5-	(3Z)-dec-3-ene	GVRWIAHBVAYKIZ-ALCCZGGFSA-N				hmdb	HMDB61803;	;pmid	181179	4636318	24421258	14604362	17602534	24159319	21523276	15453775;	;formula	C10H20
chebi:25434				bis(2-chloroethyl) sulfide		Yperite	C4H8Cl2S	Mustard gas	ClCCSCCCl	1-chloro-2-[(2-chloroethyl)thio]ethane	159.07772	Iprit	sulfur mustard	1,1'-thiobis(2-chloroethane)	QKSKPIVNLNLAAV-UHFFFAOYSA-N	Lost	mustard gas	1-chloro-2-[(2-chloroethyl)sulfanyl]ethane	InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2	bis(2-chloroethyl) sulphide	bis(2-chloroethyl)sulfane	bis(2-chloroethyl) sulfide	Senfgas		chebi:23996		wikipedia	Sulfur mustard;	;beilstein	1733595;	;kegg	C19164;	;gmelin	324535;	;formula	C4H8Cl2S;	;cas	505-60-2;	;pmid	24801489	23091586	24641121	24467472	15908294	19559099	24791566
chebi:61294				(R)-4-phosphonatopantoate(3-)		(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoate	(R)-4-phosphopantoate	C6H10O7P	SVZWVVFMSSSVKX-BYPYZUCNSA-K	225.11320	InChI=1S/C6H13O7P/c1-6(2,4(7)5(8)9)3-13-14(10,11)12/h4,7H,3H2,1-2H3,(H,8,9)(H2,10,11,12)/p-3/t4-/m0/s1	CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=O		chebi:36059		pmid	19666462;	;formula	C6H10O7P
chebi:81795				Furamethrin		FSYXMFXBRJFYBS-UHFFFAOYSA-N	InChI=1S/C18H22O3/c1-6-7-13-8-9-14(21-13)11-20-17(19)16-15(10-12(2)3)18(16,4)5/h1,8-10,15-16H,7,11H2,2-5H3	CC(C)=CC1C(C(=O)OCc2ccc(CC#C)o2)C1(C)C	286.36550	C18H22O3				cas	23031-38-1;	;kegg	C18506;	;formula	C18H22O3
chebi:113773				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C28H40N4O4	ZPQZMRPPCAYKJS-LZCXECNNSA-N	496.643	InChI=1S/C28H40N4O4/c1-19(2)29-28(35)30-24-11-12-25-23(13-24)14-27(34)32(21(4)18-33)15-20(3)26(36-25)17-31(5)16-22-9-7-6-8-10-22/h6-13,19-21,26,33H,14-18H2,1-5H3,(H2,29,30,35)/t20-,21+,26+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC=CC=C3)[C@H](C)CO				lincs	LSM-25205;	;formula	C28H40N4O4
chebi:96133				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		444.528	NSEOCVGIAYKUAZ-MBOZVWFJSA-N	InChI=1S/C22H32N6O4/c1-16-11-28(17(2)14-29)21(30)5-4-10-27-12-19(24-25-27)15-32-20(16)13-26(3)22(31)18-6-8-23-9-7-18/h6-9,12,16-17,20,29H,4-5,10-11,13-15H2,1-3H3/t16-,17-,20-/m1/s1	C22H32N6O4	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3=CC=NC=C3)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-7512;	;formula	C22H32N6O4
chebi:114031				2-fluoro-N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		YGCNTAWRLGQTMN-WENCSYSZSA-N	C30H33FN2O7S2	616.724	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@@H](C)CO	InChI=1S/C30H33FN2O7S2/c1-21-18-33(22(2)20-34)42(37,38)30-16-13-24(10-9-23-11-14-25(39-4)15-12-23)17-27(30)40-28(21)19-32(3)41(35,36)29-8-6-5-7-26(29)31/h5-8,11-17,21-22,28,34H,18-20H2,1-4H3/t21-,22+,28+/m1/s1		chebi:35358		lincs	LSM-25463;	;formula	C30H33FN2O7S2
chebi:58649		chebi:59439		N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl\}-L-asparagine zwitterion		C60H100N6O42	1577.45100	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-N-[(3S)-3-azaniumyl-3-carboxylatopropanoyl]-2-deoxy-beta-D-glucopyranosylamine	InChI=1S/C60H100N6O42/c1-14-32(78)41(87)44(90)57(95-14)105-48-31(65-18(5)76)52(66-27(77)6-19(61)53(92)93)96-25(12-72)47(48)104-56-30(64-17(4)75)40(86)46(24(11-71)101-56)103-58-45(91)49(106-60-51(43(89)36(82)23(10-70)100-60)108-55-29(63-16(3)74)39(85)34(80)21(8-68)98-55)37(83)26(102-58)13-94-59-50(42(88)35(81)22(9-69)99-59)107-54-28(62-15(2)73)38(84)33(79)20(7-67)97-54/h14,19-26,28-52,54-60,67-72,78-91H,6-13,61H2,1-5H3,(H,62,73)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,92,93)/t14-,19-,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,49-,50-,51-,52+,54-,55-,56-,57-,58-,59-,60+/m0/s1	BHHWCYHEEOCEOF-YVCZJMBNSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](NC(=O)C[C@H]([NH3+])C([O-])=O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O				formula	C60H100N6O42
chebi:121140				3-methyl-2-methylene-1,5-diphenylpentane-1,5-dione		278.346	InChI=1S/C19H18O2/c1-14(13-18(20)16-9-5-3-6-10-16)15(2)19(21)17-11-7-4-8-12-17/h3-12,14H,2,13H2,1H3	OOADQCRZDPSFER-UHFFFAOYSA-N	C19H18O2	CC(CC(=O)C1=CC=CC=C1)C(=C)C(=O)C2=CC=CC=C2		chebi:76224		lincs	LSM-32583;	;formula	C19H18O2
chebi:118255				1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea		COC1=CC=CC(=C1)NC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)N3CCOCC3	C20H27N3O6	DEUGGSUTAOAWFI-KURKYZTESA-N	405.446	InChI=1S/C20H27N3O6/c1-27-15-4-2-3-14(11-15)21-20(26)22-17-6-5-16(29-18(17)13-24)12-19(25)23-7-9-28-10-8-23/h2-6,11,16-18,24H,7-10,12-13H2,1H3,(H2,21,22,26)/t16-,17-,18+/m1/s1				lincs	LSM-29704;	;formula	C20H27N3O6
chebi:26483				quercetin trissulfate		quercetin trissulfates	quercetin trissulfate		chebi:26482		
chebi:4390				Deltoside		RPYHJEFMMXMMHG-AATSBFCISA-N	Deltoside	C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1065.201	C51H84O23	InChI=1S/C51H84O23/c1-20(19-66-45-39(61)37(59)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-40(62)36(58)33(55)22(3)67-46)42(64)43(31(18-54)71-48)72-47-41(63)38(60)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1				cas	62751-68-2;	;kegg	C08895;	;knapsack	C00003572;	;formula	C51H84O23
chebi:122010				2-(2,4-dioxo-3-phenyl-5-thiazolidinyl)-N-(3-methylphenyl)acetamide		C18H16N2O3S	340.398	InChI=1S/C18H16N2O3S/c1-12-6-5-7-13(10-12)19-16(21)11-15-17(22)20(18(23)24-15)14-8-3-2-4-9-14/h2-10,15H,11H2,1H3,(H,19,21)	AYUAUOZBIOAQTG-UHFFFAOYSA-N	CC1=CC(=CC=C1)NC(=O)CC2C(=O)N(C(=O)S2)C3=CC=CC=C3		chebi:13248		lincs	LSM-33453;	;formula	C18H16N2O3S
chebi:49235				bisabolene		C15H24				wikipedia	Bisabolene;	;formula	C15H24
chebi:73128				horminone		C20H28O4	YVSUCPNWDPTGKM-JGRMJRGVSA-N	[H][C@@]12C[C@@H](O)C3=C(C(=O)C(O)=C(C(C)C)C3=O)[C@@]1(C)CCCC2(C)C	4b,5,6,7,8,8a,9,10-Octahydro-3,10-dihydroxy-4b,8,8-trimethyl-2-(1-methylethyl)-1,4-phenanthrenedione	InChI=1S/C20H28O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10-12,21,23H,6-9H2,1-5H3/t11-,12+,20+/m1/s1	(7alpha)-7,12-dihydroxyabieta-8,12-diene-11,14-dione	332.43390		chebi:25830	chebi:132130	chebi:35681		cas	21887-01-4;	;agr	IND43887326;	;pmid	21615011	9324001	11325249	22436445	3236010;	;formula	C20H28O4;	;reaxys	2062542
chebi:6380				Laserolide		C\\C=C(\\C)C(=O)O[C@@]1(C)[C@H]2[C@@H](OC1=O)\\C=C(C)\\CC\\C=C(C)\\C[C@@H]2OC(C)=O	390.471	C22H30O6	InChI=1S/C22H30O6/c1-7-15(4)20(24)28-22(6)19-17(26-16(5)23)11-13(2)9-8-10-14(3)12-18(19)27-21(22)25/h7,9,12,17-19H,8,10-11H2,1-6H3/b13-9+,14-12+,15-7-/t17-,18-,19+,22-/m0/s1	Laserolide	YWZRKODHWXAKHS-QNKWTIDMSA-N		chebi:73011		cas	26560-24-7;	;kegg	C09491;	;knapsack	C00003313;	;formula	C22H30O6
chebi:60948				alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-Glc		Galalpha1-4Gal-beta1-4Glc	alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-D-glucose	Galalpha1,4Gal-beta1,4Glc	alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp	(Gal)2 (Glc)1	OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	FYGDTMLNYKFZSV-ANKSBSNASA-N	4'-galactosyllactose	Gal-alpha-1,4-Gal-beta-1,4-Glc	Gal-alpha1,4Gal-beta1,4-Glc	Pk	4-O-(4-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)-D-glucopyranose	504.43710	InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14-,15+,16?,17-,18+/m1/s1	C18H32O16	alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	Galalpha1-4Gal-beta1-4Glc~OH				cas	80446-87-3;	;kegg	G03416;	;pmid	16133831	12020649	2456994	9538266	17991151	2292729;	;formula	C18H32O16;	;reaxys	5386141
chebi:32040				Pranoprofen		C15H13NO3	Pranoprofen				cas	52549-17-4;	;kegg	D01578;	;formula	C15H13NO3
chebi:132445				benzo[c]phenanthren-3-ol		QFFZIWXRRBPSQE-UHFFFAOYSA-N	InChI=1S/C18H12O/c19-15-9-10-17-14(11-15)8-7-13-6-5-12-3-1-2-4-16(12)18(13)17/h1-11,19H	244.288	C12=C3C(=CC=C1C=CC4=C2C=CC(=C4)O)C=CC=C3	3-hydroxybenzo[c]phenanthrene	benzo(c)phenanthren-3-ol	benzo[c]phenanthren-3-ol	3-benzo[c]phenanthrenol	C18H12O				cas	22717-95-9;	;pmid	25659315	11671997	20003063	14644665;	;formula	C18H12O;	;reaxys	2560003
chebi:110653				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C27H37N3O4/c1-19-16-30(14-13-22-9-7-6-8-10-22)20(2)18-34-25-12-11-23(28-21(3)31)15-24(25)27(32)29(4)17-26(19)33-5/h6-12,15,19-20,26H,13-14,16-18H2,1-5H3,(H,28,31)/t19-,20-,26-/m0/s1	ZQKSOPNYGIRHEN-DYLHXGEVSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3	467.601	C27H37N3O4		chebi:24995		lincs	LSM-22098;	;formula	C27H37N3O4
chebi:2505				8,9-dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1		aflatoxin B1 exo-8,9-epoxide-GSH	Aflatoxin B1exo-8,9-epoxide-GSH	Afb(1)-gsh	LYDBAPNRLUDIAS-GPQHGYBDSA-N	635.59758	C27H29N3O13S	[H][C@]12O[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@H](O)[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12	L-gamma-glutamyl-S-{(6aS,8S,9R,9aR)-9-hydroxy-4-methoxy-1,11-dioxo-1,2,3,6a,8,9,9a,11-octahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-8-yl}-L-cysteinylglycine	InChI=1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/t10-,11-,20+,21+,26-,27-/m0/s1	Afb1-gsh conjugate	8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1		chebi:35618	chebi:16385		kegg	C11278;	;hmdb	HMDB60431;	;formula	C27H29N3O13S;	;lipid_maps_instance	LMPK10000005;	;cas	68385-50-2;	;pmid	6411367	3933841
chebi:17382		chebi:1968	chebi:20490	chebi:12054		5'-O-beta-D-glucosylpyridoxine		MDLTWTOQCHCLSZ-RGCYKPLRSA-N	5'-O-(beta-D-glucopyranosyl)pyridoxine	pyridoxine beta-glucoside	beta-D-glucopyranoside pyridoxol	5'-O-(glucopyranosyl)pyridoxine	5'-O-beta-D-Glucosylpyridoxine	5'-pyridoxine glucoside	[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl beta-D-glucopyranoside	331.31848	C14H21NO8	Cc1ncc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CO)c1O	InChI=1S/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3/t9-,11-,12+,13-,14-/m1/s1	pyridoxine-5'-beta-D-glucoside		chebi:22798		beilstein	1499713;	;cas	26545-80-2;	;kegg	C03996;	;formula	C14H21NO8
chebi:53635				neamine sulfate		neomycin A sulfate	C12H26N4O6.2H2O4S	InChI=1S/C12H26N4O6.2H2O4S/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20;2*1-5(2,3)4/h3-12,17-20H,1-2,13-16H2;2*(H2,1,2,3,4)/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-;;/m1../s1	C12H30N4O14S2	(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside sulfate (1:2)	518.51500	HOIBDEYNUQFWNT-FFZMKEETSA-N	OS(O)(=O)=O.OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O				beilstein	3825127;	;reaxys	3825127;	;formula	C12H26N4O6.2H2O4S	C12H30N4O14S2
chebi:34975				sennoside B		(-)-(9R,9'S)-5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid	(9R,9'S)-5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid	C42H38O20	862.73910	OC[C@H]1O[C@@H](Oc2cccc3[C@H]([C@@H]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C(O)=O)c4cc(cc(O)c4C(=O)c23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	IPQVTOJGNYVQEO-AIFLABODSA-N	InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1		chebi:36145	chebi:84154		kegg	C13526;	;hmdb	HMDB02783;	;formula	C42H38O20;	;lipid_maps_instance	LMPK13040017;	;cas	128-57-4;	;pmid	19142851	21695913	18926890	17401811	9922712	13487413	3368512	11534608	5910268	20091132	19393247	13495995;	;reaxys	79604
chebi:65330				(3-aminopropyl)(L-aspartyl-1-amino)phosphoryl-5'-adenosine(1-)		C17H26N8O9P	(3-aminopropyl)(L-aspartyl-1-amino)phosphoryl-5'-adenosine anion	517.41030	5'-O-[{[(2S)-2-amino-3-carboxylatopropanoyl]amino}(3-aminopropoxy)phosphoryl]adenosine	InChI=1S/C17H27N8O9P/c18-2-1-3-32-35(31,24-16(30)8(19)4-10(26)27)33-5-9-12(28)13(29)17(34-9)25-7-23-11-14(20)21-6-22-15(11)25/h6-9,12-13,17,28-29H,1-5,18-19H2,(H,26,27)(H2,20,21,22)(H,24,30,31)/p-1/t8-,9+,12+,13+,17+,35?/m0/s1	CBRVFFLBHDTTIM-AYDCQREWSA-M	NCCCOP(=O)(NC(=O)[C@@H](N)CC([O-])=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12		chebi:49095		formula	C17H26N8O9P
chebi:72727				3alpha,7beta-dihydroxy-5beta-cholest-24-en-26-oic acid		[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CC\\C=C(/C)C(O)=O	C27H44O4	(3alpha,5beta,7beta,24E)-3,7-dihydroxycholest-24-en-26-oic acid	InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h7,16,18-24,28-29H,5-6,8-15H2,1-4H3,(H,30,31)/b17-7+/t16-,18+,19-,20-,21+,22+,23+,24+,26+,27-/m1/s1	VEEPNZJORQZZNC-FLTYDXKWSA-N	432.63590		chebi:35972	chebi:3098	chebi:36835	chebi:79020		pmid	23078175;	;formula	C27H44O4;	;lipid_maps_instance	LMST04030142
chebi:71715				phosphatidylethanolamine 32:4		PE 32:4	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	PE(32:4)	C37H66NO8P		chebi:64612		formula	C37H66NO8P
chebi:31375				Cefovecin sodium		475.477	C17H18N5O6S2.Na	Cefovecin sodium	[Na+].CO\\N=C(/C(=O)N[C@H]1[C@H]2SCC([C@@H]3CCCO3)=C(N2C1=O)C([O-])=O)c1csc(N)n1	InChI=1S/C17H19N5O6S2.Na/c1-27-21-10(8-6-30-17(18)19-8)13(23)20-11-14(24)22-12(16(25)26)7(5-29-15(11)22)9-3-2-4-28-9;/h6,9,11,15H,2-5H2,1H3,(H2,18,19)(H,20,23)(H,25,26);/q;+1/p-1/b21-10-;/t9-,11+,15+;/m0./s1	QRIBXVGHDLFNNE-VQWMGBAQSA-M				cas	141195-77-9;	;kegg	C13142	D01681;	;formula	C17H18N5O6S2.Na
chebi:68906				magnocurarine trifluoroacetate, rac-		C21H24F3NO5	427.41420	InChI=1S/C19H23NO3.C2HF3O2/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13;3-2(4,5)1(6)7/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22);(H,6,7)	[O-]C(=O)C(F)(F)F.COc1cc2CC[N+](C)(C)C(Cc3ccc(O)cc3)c2cc1O	VQBCAYABASXBHJ-UHFFFAOYSA-N	rac-Isoquinolinium, 1,2,3,4-tetrahydro-7-hydroxy-1-((4-hydroxyphenyl)methyl)-6-methoxy-2,2-dimethyl-trifluoroacetate				chemidplus	0006801407;	;formula	C21H24F3NO5;	;pmid	22040053
chebi:65421				apratoxin D		InChI=1S/C48H75N5O8S/c1-14-29(3)41-46(58)53-21-15-16-38(53)47(59)61-40(31(5)26-48(8,9)10)23-28(2)22-39(54)32(6)43-49-35(27-62-43)24-30(4)42(55)50-37(25-34-17-19-36(60-13)20-18-34)45(57)51(11)33(7)44(56)52(41)12/h17-20,24,28-29,31-33,35,37-41,54H,14-16,21-23,25-27H2,1-13H3,(H,50,55)/b30-24+/t28-,29-,31-,32-,33-,35-,37-,38-,39-,40-,41-/m0/s1	OFUDGDJEKOUEKG-MBNNSLKJSA-N	882.20300	CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)\\C(C)=C\\[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCN2C1=O)[C@@H](C)CC(C)(C)C	(3S,5S,7S,8S,12S,13E,17S,20S,23S,28aS)-23-[(2S)-butan-2-yl]-3-[(2S)-4,4-dimethylpentan-2-yl]-7-hydroxy-17-(4-methoxybenzyl)-5,8,14,19,20,22-hexamethyl-3,4,5,6,7,8,11,12,16,17,19,20,22,23,26,27,28,28a-octadecahydro-1H-12,9-(azeno)pyrrolo[2,1-c][1,19,4,7,10,13]oxathiatetraazacyclohexacosine-1,15,18,21,24-pentone	C48H75N5O8S		chebi:35214		pmid	18444683	23057680;	;formula	C48H75N5O8S;	;reaxys	18840921
chebi:124821				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-1-methyl-4-imidazolesulfonamide		C20H29N5O5S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CNC)[C@H](C)CO	GRHNBKJIURRPED-IYOUNJFTSA-N	451.542	InChI=1S/C20H29N5O5S/c1-13-9-25(14(2)11-26)20(27)16-7-15(5-6-17(16)30-18(13)8-21-3)23-31(28,29)19-10-24(4)12-22-19/h5-7,10,12-14,18,21,23,26H,8-9,11H2,1-4H3/t13-,14+,18-/m0/s1		chebi:35358		lincs	LSM-36263;	;formula	C20H29N5O5S
chebi:88376				DG(18:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)		Diacylglycerol	DAG(18:0/20:5n3)	Diglyceride	DAG(18:0/20:5w3)	HPDSQOGOAWTQTB-JDVGMRCESA-N	(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate	DG(38:5)	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,39,42H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3/b7-5-,13-11-,19-17-,24-22-,30-28-/t39-/m0/s1	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	Diacylglycerol(38:5)	1-Stearoyl-2-eicosapentaenoyl-sn-glycerol	Diacylglycerol(18:0/20:5n3)	DAG(38:5)	642.993	Diacylglycerol(18:0/20:5w3)	DAG(18:0/20:5)	DG(18:0/20:5n3)	DG(18:0/20:5w3)	DG(18:0/20:5)	Diacylglycerol(18:0/20:5)	C41H70O5		chebi:18035		hmdb	HMDB07172;	;pmid	20671299;	;formula	C41H70O5
chebi:69548				egonol oleate		C37H50O6	CCCCCCCC\\C=C/CCCCCCCC(=O)OCCCc1cc(OC)c2oc(cc2c1)-c1ccc2OCOc2c1	590.78930	GVZWPCDBHBSBHJ-KHPPLWFESA-N	InChI=1S/C37H50O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36(38)40-23-18-19-29-24-31-27-33(43-37(31)35(25-29)39-2)30-21-22-32-34(26-30)42-28-41-32/h10-11,21-22,24-27H,3-9,12-20,23,28H2,1-2H3/b11-10-	3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl (9Z)-octadec-9-enoate		chebi:35618	chebi:35748		pmid	21939219;	;formula	C37H50O6;	;reaxys	15889611
chebi:38290		chebi:13082	chebi:13861		L-ascorbate		175.11618	L-ascorbate(1-)	L-Ascorbate	Ascorbate	C6H7O6	[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO	(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate	L-ascorbate	Vitamin C	CIWBSHSKHKDKBQ-JLAZNSOCSA-M	InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/t2-,5+/m0/s1	L-ascorbic acid, ion(1-)		chebi:22651		beilstein	3549814;	;kegg	C00072;	;gmelin	506552;	;formula	175.11618	C6H7O6;	;cas	299-36-5;	;pmid	9506998	18450228	19162177	18678913
chebi:64367				N-ethyl-L-asparagine		InChI=1S/C6H12N2O3/c1-2-8-4(6(10)11)3-5(7)9/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11)/t4-/m0/s1	CCN[C@@H](CC(N)=O)C(O)=O	N(2)-ethyl-L-asparagine	OLNLSTNFRUFTLM-BYPYZUCNSA-N	EtAsn	C6H12N2O3	160.17110		chebi:64308	chebi:83822		cas	7195-20-2;	;formula	C6H12N2O3
chebi:96925				3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		InChI=1S/C25H36N6O6/c1-17-13-30(18(2)15-32)24(33)5-4-8-31-20(12-26-28-31)16-37-23(17)14-29(3)25(34)27-19-6-7-21-22(11-19)36-10-9-35-21/h6-7,11-12,17-18,23,32H,4-5,8-10,13-16H2,1-3H3,(H,27,34)/t17-,18-,23+/m0/s1	C25H36N6O6	NYFKVVDOCVTYTM-IUKKYPGJSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@@H](C)CO	516.591		chebi:24995		lincs	LSM-8304;	;formula	C25H36N6O6
chebi:84160				1-O-(alpha-D-galactopyranosyl)-N-decanoylphytosphingosine		alpha-GC (C10:0/C18:0)	KOVUZRDYDHABCN-HVPSFVGRSA-N	InChI=1S/C34H67NO9/c1-3-5-7-9-11-12-13-14-15-17-18-20-22-27(37)30(39)26(35-29(38)23-21-19-16-10-8-6-4-2)25-43-34-33(42)32(41)31(40)28(24-36)44-34/h26-28,30-34,36-37,39-42H,3-25H2,1-2H3,(H,35,38)/t26-,27+,28+,30-,31-,32-,33+,34-/m0/s1	alpha-GC(C10:0/C18:0)	alpha-GC (C10:0)	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC	(2S,3S,4R)-N-decanoyl-1-[(alpha-D-galactopyranosyl)oxy]-2-amino-octadecane-3,4-diol	N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]decanamide	alpha-GC, C10:0/C18:0	633.89710	C34H67NO9		chebi:59389		pmid	21910729;	;formula	C34H67NO9
chebi:101832				2-[(3R,6aR,8S,10aR)-1-(4-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide		NJKGITFUOGWCFU-JYRKZWEQSA-N	CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2S(=O)(=O)C3=CC=C(C=C3)Cl)O	C22H34ClN3O6S	InChI=1S/C22H34ClN3O6S/c1-25(2)11-3-10-24-22(28)12-18-6-9-20-21(32-18)15-31-14-17(27)13-26(20)33(29,30)19-7-4-16(23)5-8-19/h4-5,7-8,17-18,20-21,27H,3,6,9-15H2,1-2H3,(H,24,28)/t17-,18+,20-,21+/m1/s1	504.042		chebi:35358		lincs	LSM-13194;	;formula	C22H34ClN3O6S
chebi:35961				(1E)-2-methylpropanal O-methyloxime		(1E)-N-methoxy-2-methylpropan-1-imine	101.14698	C5H11NO	[H]\\C(C(C)C)=N/OC	InChI=1S/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3/b6-4+	BWDHKWDASNPZLC-GQCTYLIASA-N		chebi:16616		beilstein	8477792;	;kegg	C03982;	;formula	C5H11NO
chebi:62961				clopyralid		3,6-Dichloro-2-pyridinecarboxylic acid	3,6-dichloropyridine-2-carboxylic acid	Acide 3,6-dichloropicolinique	C6H3Cl2NO2	InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)	3,6-Dichloropicolinic acid	OC(=O)c1nc(Cl)ccc1Cl	Acide dichloro-3,6 picolinique	HUBANNPOLNYSAD-UHFFFAOYSA-N	192.00000				wikipedia	Clopyralid;	;beilstein	473755;	;kegg	C18779;	;formula	C6H3Cl2NO2;	;cas	1702-17-6;	;pmid	19264403	21692509	20657461	21184051	19777152	19222158;	;reaxys	473755
chebi:70703				1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-(4E)-4-hepten-3-one		JYHZFCAVESZNKO-HWKANZROSA-N	InChI=1S/C20H22O4/c1-24-20-14-16(9-13-19(20)23)8-12-17(21)5-3-2-4-15-6-10-18(22)11-7-15/h3,5-7,9-11,13-14,22-23H,2,4,8,12H2,1H3/b5-3+	326.38630	COc1cc(CCC(=O)\\C=C\\CCc2ccc(O)cc2)ccc1O	C20H22O4	(4E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one		chebi:51689	chebi:25235		reaxys	3562086;	;formula	C20H22O4
chebi:125401				2-amino-3-(2,3,4-trihydroxyphenyl)propanoic acid		C9H11NO5	C1=CC(=C(C(=C1CC(C(=O)O)N)O)O)O	BGSYRIVPYDXRDL-UHFFFAOYSA-N	213.188	InChI=1S/C9H11NO5/c10-5(9(14)15)3-4-1-2-6(11)8(13)7(4)12/h1-2,5,11-13H,3,10H2,(H,14,15)				lincs	LSM-36886;	;formula	C9H11NO5
chebi:98599				N-[(2R,3S)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		InChI=1S/C24H32N2O7S/c1-17(13-26(18(2)15-27)34(29,30)20-8-6-5-7-9-20)23(31-4)14-25(3)24(28)19-10-11-21-22(12-19)33-16-32-21/h5-12,17-18,23,27H,13-16H2,1-4H3/t17-,18-,23-/m0/s1	C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC	492.587	C24H32N2O7S	ADONDIFMYIEKMI-BSRJHKFKSA-N		chebi:35358		lincs	LSM-9978;	;formula	C24H32N2O7S
chebi:85725				triacylglycerol 48:2		TAG(48:2)	triacylglycerol(48:2)	803.2885	TG(48:2)	[*]C(=O)OCC(COC([*])=O)OC([*])=O	C51H94O6		chebi:17855		formula	C51H94O6
chebi:1113				cis-2-hydroxypenta-2,4-dienoic acid		114.09934	(2E)-2-hydroxypenta-2,4-dienoic acid	C5H6O3	cis-2-Hydroxypenta-2,4-dienoate	OC(=O)C(\\O)=C/C=C	InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/b4-3+	VHTQQDXPNUTMNB-ONEGZZNKSA-N		chebi:18355		beilstein	10772855;	;cas	159694-16-3;	;kegg	C00596;	;reaxys	11016640;	;formula	C5H6O3
chebi:127688				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea		InChI=1S/C33H37N5O4/c1-22-18-38(23(2)21-39)32(40)28-17-26(35-33(41)36-29-10-6-8-25-7-4-5-9-27(25)29)11-12-30(28)42-31(22)20-37(3)19-24-13-15-34-16-14-24/h4-17,22-23,31,39H,18-21H2,1-3H3,(H2,35,36,41)/t22-,23-,31-/m1/s1	C33H37N5O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC=NC=C5)[C@H](C)CO	567.679	VJMXJNGUWGEFKS-CEFNRUSXSA-N				lincs	LSM-39245;	;formula	C33H37N5O4
chebi:97380				LSM-8759		C25H30N4O4	C1CCC(CC1)CNC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@H]2N3C(=O)C5=CN=CC=C5)CO	CJMOIVLGTXOFHT-NEKRIBJYSA-N	InChI=1S/C25H30N4O4/c30-15-18-20-14-28-19(9-4-10-21(28)31)23(29(20)25(33)17-8-5-11-26-13-17)22(18)24(32)27-12-16-6-2-1-3-7-16/h4-5,8-11,13,16,18,20,22-23,30H,1-3,6-7,12,14-15H2,(H,27,32)/t18-,20-,22+,23+/m0/s1	450.531		chebi:26420	chebi:33859		lincs	LSM-8759;	;formula	C25H30N4O4
chebi:76675				(3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-CoA		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1178.16600	InChI=1S/C49H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,35-38,42-44,48,57,60-61H,4,7,10,13,16,19,22-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t37-,38-,42-,43-,44+,48-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosa-10,13,16,19,22,25-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-coenzyme A	DLISGWFAFHLYFB-YNVXCXPQSA-N	C49H78N7O18P3S	(R)-3-hydroxy-(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-coenzyme A	(R)-3-hydroxy-(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA		chebi:15456	chebi:51006	chebi:20060	chebi:61910		formula	C49H78N7O18P3S
chebi:8657				pyrazolate		Cc1nn(C)c(OS(=O)(=O)c2ccc(C)cc2)c1C(=O)c1ccc(Cl)cc1Cl	ASRAWSBMDXVNLX-UHFFFAOYSA-N	4-(2,4-Dichlorobenzoyl)-1,3-dimethyl-5-pyrazolyl p-toluenesulfonate	InChI=1S/C19H16Cl2N2O4S/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21/h4-10H,1-3H3	439.314	C19H16Cl2N2O4S	Pyrazolate		chebi:83351		cas	58011-68-0;	;kegg	C11123;	;formula	C19H16Cl2N2O4S
chebi:60430				2-monolysocardiolipin		MLCL	monolysoDPG	481.21720	monolyso cardiolipin	Monolysocardiolipin	OC(COC([*])=O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC([*])=O)OC([*])=O	C12H19O16P2R3	lysoDPG	monolyso-CL	monolyso-cardiolipin		chebi:17517		kegg	C18129;	;pmid	1694860	1627234;	;formula	C12H19O16P2R3
chebi:117574				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		InChI=1S/C19H26N2O6/c1-21(2)18(24)8-12-7-14-13-6-11(20-17(23)10-25-3)4-5-15(13)27-19(14)16(9-22)26-12/h4-6,12,14,16,19,22H,7-10H2,1-3H3,(H,20,23)/t12-,14-,16+,19+/m0/s1	C19H26N2O6	CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)COC	378.420	YUNRHRZDARIPJN-UETVFIHBSA-N				lincs	LSM-29023;	;formula	C19H26N2O6
chebi:77920				(24S)-24-hydroxycholesterol 3-hexanoate		(3beta,24S)-24-hydroxycholest-5-en-3-yl hexanoate	CCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CC[C@H](O)C(C)C	(24S)-hydroxycholesterol 3-hexanoate	C33H56O3	InChI=1S/C33H56O3/c1-7-8-9-10-31(35)36-25-17-19-32(5)24(21-25)12-13-26-28-15-14-27(33(28,6)20-18-29(26)32)23(4)11-16-30(34)22(2)3/h12,22-23,25-30,34H,7-11,13-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,30+,32+,33-/m1/s1	500.79590	VJYLVZFVZXDJMM-YOQXXPLWSA-N	(24S)-24-hydroxycholest-5-en-3beta-yl hexanoate		chebi:82869	chebi:87656		pmid	24620755;	;formula	C33H56O3
chebi:117882				N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		C31H45N3O7S	VOOFHSDUWYITSP-HNFJUSDZSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-42(5,38)39)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)30(36)17-25-12-7-6-8-13-25/h6-8,12-15,18,22-24,29,32,35H,9-11,16-17,19-21H2,1-5H3/t22-,23+,24-,29+/m0/s1	603.772		chebi:24995		lincs	LSM-29331;	;formula	C31H45N3O7S
chebi:51979				DY-730		KDQUODNBHKNYAC-UHFFFAOYSA-N	[H]C(=C([H])C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C	C38H48N2O6S	2-{5-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]penta-1,3-dien-1-yl}-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate	InChI=1S/C38H48N2O6S/c1-8-39(9-2)28-19-21-30-27(24-35(37(3,4)5)46-33(30)25-28)16-12-10-13-17-34-38(6,7)31-26-29(47(43,44)45)20-22-32(31)40(34)23-15-11-14-18-36(41)42/h10,12-13,16-17,19-22,24-26H,8-9,11,14-15,18,23H2,1-7H3,(H-,41,42,43,44,45)	2-{5-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]penta-2,4-dien-1-ylidene}-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate	660.86300				formula	C38H48N2O6S
chebi:34105				1-Nitronaphthalene-5,6-oxide		1-Nitronaphthalene-5,6-oxide	GSAMVXYBVGOJMK-UHFFFAOYSA-N	189.168	C10H7NO3	InChI=1S/C10H7NO3/c12-11(13)8-3-1-2-7-6(8)4-5-9-10(7)14-9/h1-5,9-10H	[O-][N+](=O)c1cccc2C3OC3C=Cc12				kegg	C14800;	;formula	C10H7NO3
chebi:33568				adrenaline		CNCC(O)c1ccc(O)c(O)c1	(+-)-epinephrine	UCTWMZQNUQWSLP-UHFFFAOYSA-N	dl-adrenaline	epinephrine racemic	(+-)-adrenaline	C9H13NO3	racepinefrina	183.20446	racepinefrine	4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol	InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3	2-(methylamino)-1-(3,4-dihydroxyphenyl)ethanol	racepinefrinum		chebi:33567		cas	329-65-7;	;lincs	LSM-4958;	;gmelin	51559;	;formula	C9H13NO3;	;beilstein	2212160;	;reaxys	2212160;	;pmid	24252294	24719616	10052027
chebi:112432				N-[(4-fluorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-[(1-methyl-2-pyrrolyl)methyl]-1,2,4-triazol-3-yl]thio]acetamide		CN1C=CC=C1CC2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)NCC4=CC=C(C=C4)F	InChI=1S/C24H24FN5O2S/c1-29-13-3-4-20(29)14-22-27-28-24(30(22)19-9-11-21(32-2)12-10-19)33-16-23(31)26-15-17-5-7-18(25)8-6-17/h3-13H,14-16H2,1-2H3,(H,26,31)	465.545	NYSQHXXOVTVIEE-UHFFFAOYSA-N	C24H24FN5O2S				lincs	LSM-23844;	;formula	C24H24FN5O2S
chebi:70841				beta-D-Galp-(1->4)-alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc		6-deoxy-alpha-L-galactopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-L-fucosyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	GABPUYHGBUJHRN-JXQLCXQFSA-N	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	Galb1-4GalNAca1-3(Fuca1-2)Galb1-4GlcNAcb	InChI=1S/C34H58N2O25/c1-8-17(43)22(48)24(50)32(53-8)61-29-28(19(45)12(5-38)56-34(29)59-26-13(6-39)54-30(52)15(20(26)46)35-9(2)41)60-31-16(36-10(3)42)21(47)27(14(7-40)57-31)58-33-25(51)23(49)18(44)11(4-37)55-33/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,34-/m0/s1	Galbeta1-4GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta	C34H58N2O25	alpha-L-Fuc-(1->2)-[beta-D-Gal-(1->4)-alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc	alpha-L-Fucp-(1->2)-[beta-D-Galp-(1->4)-alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc	alpha-L-fucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	beta-D-Gal-(1->4)-alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc	894.82270				pmid	19443021	25568069;	;formula	C34H58N2O25
chebi:86750				lignin cw compound-2057		RYSUUJQKMDQXQI-FIFLTTCUSA-N	CCOC(\\C=C\\C1=CC(C=2C=C(/C=C/C(=O)OCC)C=C(C2O)OC)=C(C(=C1)OC)O)=O	InChI=1S/C24H26O8/c1-5-31-21(25)9-7-15-11-17(23(27)19(13-15)29-3)18-12-16(8-10-22(26)32-6-2)14-20(30-4)24(18)28/h7-14,27-28H,5-6H2,1-4H3/b9-7+,10-8+	442.16276779199995	C24H26O8				formula	C24H26O8
chebi:117026				4-butyl-3-(3-methyl-2-thiophenyl)-1H-1,2,4-triazole-5-thione		InChI=1S/C11H15N3S2/c1-3-4-6-14-10(12-13-11(14)15)9-8(2)5-7-16-9/h5,7H,3-4,6H2,1-2H3,(H,13,15)	PSVVSLLPQAWRLG-UHFFFAOYSA-N	CCCCN1C(=NNC1=S)C2=C(C=CS2)C	C11H15N3S2	253.389				lincs	LSM-28474;	;formula	C11H15N3S2
chebi:66941				ecgononium methyl ester(1+)		ecgonone methyl ester	(1R,2R,5S)-2-(methoxycarbonyl)-8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octane	198.23890	InChI=1S/C10H15NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-7,9H,3-5H2,1-2H3/p+1/t6-,7+,9+/m0/s1	2beta-carbomethoxy-3-tropinone	[H][C@]12CC[C@]([H])([C@H](C(=O)C1)C(=O)OC)[NH+]2C	WXEMSGQRTGSYOG-LKEWCRSYSA-O	C10H16NO3	methyl (1R,2R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate				formula	C10H16NO3
chebi:38218				isophthalonitrile		benzene-1,3-dicarbonitrile	1,3-Dicyanobenzene	N#Cc1cccc(c1)C#N	128.13084	LAQPNDIUHRHNCV-UHFFFAOYSA-N	Isophthalodinitrile	InChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H	IPN	C8H4N2	1,3-Benzenedicarbonitrile	m-Dicyanobenzene	3-Cyanobenzonitrile		chebi:18379		cas	626-17-5;	;beilstein	2038364;	;formula	C8H4N2
chebi:46795				heptacosaethylene glycol		3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78-hexacosaoxaoctacontane-1,80-diol	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	1207.43440	ROBWXMBKZRGUGK-UHFFFAOYSA-N	C54H110O28	InChI=1S/C54H110O28/c55-1-3-57-5-7-59-9-11-61-13-15-63-17-19-65-21-23-67-25-27-69-29-31-71-33-35-73-37-39-75-41-43-77-45-47-79-49-51-81-53-54-82-52-50-80-48-46-78-44-42-76-40-38-74-36-34-72-32-30-70-28-26-68-24-22-66-20-18-64-16-14-62-12-10-60-8-6-58-4-2-56/h55-56H,1-54H2		chebi:46793		beilstein	7564183;	;formula	C54H110O28
chebi:128423				4-[[(6S,7R,8S)-8-(hydroxymethyl)-2-oxo-7-[4-(3-pyridinyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-4-yl]methyl]benzoic acid methyl ester		C27H27N3O4	UKHLHKFXXKIOBA-DGWZTRNLSA-N	457.522	InChI=1S/C27H27N3O4/c1-34-27(33)21-6-4-18(5-7-21)14-29-15-23-26(24(17-31)30(23)25(32)16-29)20-10-8-19(9-11-20)22-3-2-12-28-13-22/h2-13,23-24,26,31H,14-17H2,1H3/t23-,24-,26-/m1/s1	COC(=O)C1=CC=C(C=C1)CN2C[C@@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CN=CC=C5				lincs	LSM-39978;	;formula	C27H27N3O4
chebi:9859				umbelliferose		LNRUEZIDUKQGRH-YZUCMPLFSA-N	InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-14-12(27)9(24)6(2-20)31-17(14)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9+,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1	alpha-D-Galp-(1->2)-alpha-D-Glcp-(1<->2)-beta-D-Fruf	beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->2)-alpha-D-glucopyranoside	Umbelliferose	OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	C18H32O16	504.43708				cas	546-60-1;	;beilstein	1411190;	;kegg	C08251;	;knapsack	C00001153;	;formula	C18H32O16
chebi:96527				N-[[(4S,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide		MNWVVWQDNRNIMM-ZYLNGJIFSA-N	C26H34FN3O6S2	InChI=1S/C26H34FN3O6S2/c1-19-16-30(20(2)18-31)38(34,35)26-12-11-21(8-7-13-28(3)4)14-24(26)36-25(19)17-29(5)37(32,33)23-10-6-9-22(27)15-23/h6,9-12,14-15,19-20,25,31H,13,16-18H2,1-5H3/t19-,20-,25+/m0/s1	567.696	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)[C@@H](C)CO		chebi:35358		lincs	LSM-7906;	;formula	C26H34FN3O6S2
chebi:34093				1-Hydroxypyrene		BIJNHUAPTJVVNQ-UHFFFAOYSA-N	1,5-dihydropyren-1-ol	C16H10O	1-Pyrenol	Pyren-1-ol	1-HYDROXYPYRENE	1-Hydroxypyrene	InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H	1-Hydroxy pyrene	218.251	Oc1ccc2ccc3cccc4ccc1c2c34				cas	5315-79-7;	;kegg	C14519;	;hmdb	HMDB13139;	;pmid	22815468	15247141	15159317;	;formula	C16H10O
chebi:105703				N-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-pyridinecarboxamide		CC(=CC1=CC=CC=C1)C=NNC(=O)C2=CN=CC=C2	InChI=1S/C16H15N3O/c1-13(10-14-6-3-2-4-7-14)11-18-19-16(20)15-8-5-9-17-12-15/h2-12H,1H3,(H,19,20)	IBQCUYPFRQKZNZ-UHFFFAOYSA-N	C16H15N3O	265.310		chebi:25529		lincs	LSM-17065;	;formula	C16H15N3O
chebi:79666				9-Fluoro-16alpha-methylpregn-4-ene-3,11,20-trione		C22H29FO3	WFZJPTGGAJQTCK-VMYXTEHFSA-N	InChI=1S/C22H29FO3/c1-12-9-17-16-6-5-14-10-15(25)7-8-21(14,4)22(16,23)18(26)11-20(17,3)19(12)13(2)24/h10,12,16-17,19H,5-9,11H2,1-4H3/t12-,16+,17+,19-,20+,21+,22+/m1/s1	360.46230	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@H]1C(C)=O				kegg	C15148;	;formula	C22H29FO3
chebi:106990				4,4,4-trifluoro-N-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	LBVOXJOHMPITGR-KTIHBUSBSA-N	609.701	C27H42F3N3O7S	InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-41(5,37)38)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)25(35)11-12-27(28,29)30/h9-10,14,18-20,24,31,34H,6-8,11-13,15-17H2,1-5H3/t18-,19-,20+,24-/m0/s1		chebi:24995		lincs	LSM-18344;	;formula	C27H42F3N3O7S
chebi:126638				cyclohexyl-[(2R,3R)-2-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone		434.571	COC1=CC=CC(=C1)CN2[C@H]([C@H](C23CN(C3)C(=O)C4CCCCC4)C5=CC=CC=C5)CO	InChI=1S/C27H34N2O3/c1-32-23-14-8-9-20(15-23)16-29-24(17-30)25(21-10-4-2-5-11-21)27(29)18-28(19-27)26(31)22-12-6-3-7-13-22/h2,4-5,8-11,14-15,22,24-25,30H,3,6-7,12-13,16-19H2,1H3/t24-,25+/m0/s1	C27H34N2O3	PFMWKVKHLLGSFC-LOSJGSFVSA-N				lincs	LSM-38201;	;formula	C27H34N2O3
chebi:95748				1-[[(2S,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C30H30F3N5O4/c1-18-15-38(19(2)17-39)28(40)25-12-22(21-6-4-20(13-34)5-7-21)14-35-27(25)42-26(18)16-37(3)29(41)36-24-10-8-23(9-11-24)30(31,32)33/h4-12,14,18-19,26,39H,15-17H2,1-3H3,(H,36,41)/t18-,19-,26+/m0/s1	KJZOGGIMPWHLRO-LZJCXSABSA-N	581.587	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	C30H30F3N5O4				lincs	LSM-7127;	;formula	C30H30F3N5O4
chebi:88147				2,5-dihydroxybenzoyl-CoA(4-)		2,5-dihydroxybenzoyl-CoA	C28H36N7O19P3S	gentisyl-CoA(4-)	899.609	InChI=1S/C28H40N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)15-9-14(36)3-4-16(15)37)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,9,12-13,17,20-22,26,36-37,39-40H,5-8,10-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/m1/s1	JWFTZSFRBMKSNJ-TYHXJLICSA-J	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC(=CC=C4O)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O		chebi:58342		pmid	15006746;	;formula	C28H36N7O19P3S;	;metacyc	CPD-12703
chebi:132152				triptofordin C 2		(3R,4S,5R,5aS,6R,7S,9R,9aS,10R)-6,10-bis(acetyloxy)-7,9-dihydroxy-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine-4,5-diyl dibenzoate	(-)-Triptofordin C 2	[C@]123[C@]([C@H]([C@H]([C@]([C@H]1OC(C)=O)(C(O2)(C)C)[H])OC(C=4C=CC=CC4)=O)OC(C5=CC=CC=C5)=O)([C@H]([C@H](C[C@]3(O)C)O)OC(=O)C)C	610.649	C33H38O11	triptofordin C-2	FOIOSVGAFMLLDU-UDIRGPGZSA-N	InChI=1S/C33H38O11/c1-18(34)40-25-22(36)17-31(5,39)33-26(41-19(2)35)23(30(3,4)44-33)24(42-28(37)20-13-9-7-10-14-20)27(32(25,33)6)43-29(38)21-15-11-8-12-16-21/h7-16,22-27,36,39H,17H2,1-6H3/t22-,23+,24-,25-,26+,27-,31+,32-,33-/m0/s1	C-2 Triptofordin		chebi:36054	chebi:47622	chebi:26878		wikipedia	Triptofordin_C-2;	;formula	C33H38O11;	;cas	111514-63-7;	;reaxys	6553794;	;knapsack	C00013134;	;pmid	8722541
chebi:63874				O-(4,8-dimethylnonanoyl)carnitine		InChI=1S/C18H35NO4/c1-14(2)8-7-9-15(3)10-11-18(22)23-16(12-17(20)21)13-19(4,5)6/h14-16H,7-13H2,1-6H3	329.47480	3-[(4,8-dimethylnonanoyl)oxy]-4-(trimethylammonio)butanoate	DDTDJDZHDFMZED-UHFFFAOYSA-N	C18H35NO4	CC(C)CCCC(C)CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	4,8-dimethylnonanoylcarnitine	3-[(4,8-dimethylnonanoyl)oxy]-4-(trimethylazaniumyl)butanoate		chebi:33308	chebi:17387		formula	C18H35NO4
chebi:100112				(2S,3S,4S)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-yl-1-azetidinecarboxamide		CC(C)NC(=O)N1[C@@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C#CC3CCCCC3)CO	C23H29N3O2	FHQNTJUBGIRGFL-VSKRKVRLSA-N	InChI=1S/C23H29N3O2/c1-16(2)25-23(28)26-20(14-24)22(21(26)15-27)19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h10-13,16-17,20-22,27H,3-7,15H2,1-2H3,(H,25,28)/t20-,21-,22+/m1/s1	379.496				lincs	LSM-11491;	;formula	C23H29N3O2
chebi:29259				hydrogenphosphite		hydrogenphosphite	[H]OP([O-])[O-]	HO3P	79.97990	hydroxidodioxidophosphate(2-)	InChI=1S/HO3P/c1-4(2)3/h1H/q-2	hydrogen(trioxidophosphate)(2-)	GBHRVZIGDIUCJB-UHFFFAOYSA-N	[PO2(OH)](2-)	hydrogen phosphite	HPO3(2-)				gmelin	323302;	;formula	HO3P
chebi:115674				N-(4-fluorophenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylthio)propanamide		366.414	C1=CC=C2C(=C1)C=CC3=NN=C(N32)SCCC(=O)NC4=CC=C(C=C4)F	InChI=1S/C19H15FN4OS/c20-14-6-8-15(9-7-14)21-18(25)11-12-26-19-23-22-17-10-5-13-3-1-2-4-16(13)24(17)19/h1-10H,11-12H2,(H,21,25)	SOOKCLBBQRPXBC-UHFFFAOYSA-N	C19H15FN4OS				lincs	LSM-27131;	;formula	C19H15FN4OS
chebi:89695				PC(18:1(11Z)/20:3(8Z,11Z,14Z))		PC aa C38:4	Lecithin	GPCho(18:1w7/20:3w6)	Phosphatidylcholine(38:4)	Phosphatidylcholine(18:1n7/20:3n6)	InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,25,27,44H,6-13,15,18,21,23-24,26,28-43H2,1-5H3/b16-14-,19-17-,22-20-,27-25-/t44-/m1/s1	1-Vaccenoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphocholine	GPCho(18:1/20:3)	1-Vaccenoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphocholine	PC(18:1n7/20:3n6)	Phosphatidylcholine(18:1w7/20:3w6)	PC(18:1/20:3)	810.137	GPCho(18:1n7/20:3n6)	(2-{[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(18:1w7/20:3w6)	ILTMNYOFBVFSJD-NIUYMHGESA-N	PC(38:4)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	C46H84NO8P	GPCho(38:4)	Phosphatidylcholine(18:1/20:3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08080;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO8P;	;pmid	24023812
chebi:42684				[(1R,2S,4R)-4-\{[2-amino-5-(formylamino)-6-oxo-3,6-dihydropyrimidin-4-yl]amino\}-2-hydroxycyclopentyl]methyl dihydrogen phosphate		UQRLPMGPCBTFTR-QYNIQEEDSA-N	[H]O[C@@]1([H])C([H])([H])[C@]([H])(N([H])c2n([H])c(nc(=O)c2N([H])C([H])=O)N([H])[H])C([H])([H])[C@]1([H])C([H])([H])OP(=O)(O[H])O[H]	((1R,2S,4R)-4-{[2-AMINO-5-(FORMYLAMINO)-6-OXO-3,6-DIHYDROPYRIMIDIN-4-YL]AMINO}-2-HYDROXYCYCLOPENTYL)METHYL 5'-PHOSPHATE	InChI=1S/C11H18N5O7P/c12-11-15-9(8(13-4-17)10(19)16-11)14-6-1-5(7(18)2-6)3-23-24(20,21)22/h4-7,18H,1-3H2,(H,13,17)(H2,20,21,22)(H4,12,14,15,16,19)/t5-,6-,7+/m1/s1	363.26388	[(1R,2S,4R)-4-{[2-amino-5-(formylamino)-6-oxo-3,6-dihydropyrimidin-4-yl]amino}-2-hydroxycyclopentyl]methyl dihydrogen phosphate	C11H18N5O7P				pdbechem	FOX;	;formula	C11H18N5O7P
chebi:57626				limonin 17-beta-D-glucoside(1-)		(3'S,4aS,6aR,8aR,9R,10S,12aR,12bR)-10-[(R)-furan-3-yl(beta-D-glucopyranosyloxy)methyl]-6,6,8a,10-tetramethyl-3,8-dioxodecahydro-3H,6H-spiro[naphtho[1',2':3,4]furo[3,2-c]pyran-9,2'-oxirane]-3'-carboxylate	limonin 17-beta-D-glucoside anion	FYIKIBQJAJRKQM-WNCNYDOCSA-M	[H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@](C)([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]4(O[C@@H]4C([O-])=O)[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2	649.65950	C32H41O14	glucosyl-limonin	InChI=1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/p-1/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30+,31-,32-/m1/s1		chebi:23931	chebi:35975	chebi:22798		formula	C32H41O14
chebi:89871				2,2,4-Trimethyl-1,3-pentadienol diisobutyrate		InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3	286.408	OMVSWZDEEGIJJI-UHFFFAOYSA-N	O=C(OCC(C(OC(=O)C(C)C)C(C)C)(C)C)C(C)C	C16H30O4	2,2,4-trimethyl-1-[(2-methylpropanoyl)oxy]pentan-3-yl 2-methylpropanoate		chebi:18310		hmdb	HMDB59777;	;pmid	23454028	22284503;	;formula	C16H30O4
chebi:107267				N-butyl-3-[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxo-3-quinazolinyl]propanamide		407.506	InChI=1S/C24H29N3O3/c1-4-5-13-25-22(28)12-14-26-23(29)20-8-6-7-9-21(20)27(24(26)30)16-19-15-17(2)10-11-18(19)3/h6-11,15H,4-5,12-14,16H2,1-3H3,(H,25,28)	C24H29N3O3	SBGYTDRGYXNOOP-UHFFFAOYSA-N	CCCCNC(=O)CCN1C(=O)C2=CC=CC=C2N(C1=O)CC3=C(C=CC(=C3)C)C				lincs	LSM-18621;	;formula	C24H29N3O3
chebi:81472				Biotinyl-[protein]		[*]NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC([*])=O	C17H27N5O4S	Biotin protein of malonate decarboxylase	397.49200				kegg	C18046;	;formula	C17H27N5O4S
chebi:122102				4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-pyridinylmethyl)benzamide		429.922	InChI=1S/C21H20ClN3O3S/c1-29(27,28)25(15-16-5-9-18(22)10-6-16)20-11-7-17(8-12-20)21(26)24-14-19-4-2-3-13-23-19/h2-13H,14-15H2,1H3,(H,24,26)	BOSYZTKWXLWSQJ-UHFFFAOYSA-N	CS(=O)(=O)N(CC1=CC=C(C=C1)Cl)C2=CC=C(C=C2)C(=O)NCC3=CC=CC=N3	C21H20ClN3O3S		chebi:35358		lincs	LSM-33545;	;formula	C21H20ClN3O3S
chebi:129692				N-[(2R,3S)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		GRQQCURPJJKOPI-OSOCVKALSA-N	C30H41N5O7	583.677	InChI=1S/C30H41N5O7/c1-19-15-35(20(2)17-36)29(38)23-13-21(31-28(37)7-6-12-33(3)4)8-10-24(23)42-27(19)16-34(5)30(39)32-22-9-11-25-26(14-22)41-18-40-25/h8-11,13-14,19-20,27,36H,6-7,12,15-18H2,1-5H3,(H,31,37)(H,32,39)/t19-,20-,27-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO				lincs	LSM-41243;	;formula	C30H41N5O7
chebi:103330				LSM-14674		448.467	InChI=1S/C21H21FN2O6S/c1-2-5-12-8-9-15-19-18(21(27)28)13(11-25)16(10-23(15)20(12)26)24(19)31(29,30)17-7-4-3-6-14(17)22/h2-9,13,16,18-19,25H,10-11H2,1H3,(H,27,28)/t13-,16-,18+,19+/m0/s1	CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3S(=O)(=O)C4=CC=CC=C4F)CN2C1=O)CO)C(=O)O	YSPVRUAWSOLRRU-PTKHLAPESA-N	C21H21FN2O6S		chebi:35358		lincs	LSM-14674;	;formula	C21H21FN2O6S
chebi:70344				Hirsutalin E		AOODOWQDWVZWQC-QGLKYHSXSA-N	InChI=1S/C24H40O5/c1-7-8-19(26)29-24(6)12-11-18(25)23(5,27)13-17-20-15(4)9-10-16(14(2)3)21(20)22(24)28-17/h9,14,16-18,20-22,25,27H,7-8,10-13H2,1-6H3/t16-,17-,18+,20-,21-,22-,23+,24-/m1/s1	C24H40O5	[H][C@]12C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]([H])(CC=C(C)[C@]21[H])C(C)C	408.57140		chebi:50477		pmid	20979397;	;formula	C24H40O5
chebi:81204				Uncarine D		Speciophylline	InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18+,21-/m0/s1	COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@]4([C@H]3C[C@H]12)C(=O)Nc1ccccc41	C21H24N2O4	368.42630	JMIAZDVHNCCPDM-ZUNJVLJPSA-N				cas	4697-68-1;	;kegg	C17596;	;formula	C21H24N2O4
chebi:131033				LSM-42581		BOAKHLQELDSFEV-SVFBPWRDSA-N	377.437	InChI=1S/C22H23N3O3/c1-2-3-15-4-6-16(7-5-15)21-18-12-24(13-20(27)25(18)19(21)14-26)22(28)17-8-10-23-11-9-17/h2-11,18-19,21,26H,12-14H2,1H3/t18-,19+,21-/m1/s1	CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4	C22H23N3O3				lincs	LSM-42581;	;formula	C22H23N3O3
chebi:111312				1-[4-(2-fluorophenyl)-1-piperazinyl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)-1-butanone		InChI=1S/C21H31FN4OS/c1-16-15-21(2,3)23-20(28)26(16)10-6-9-19(27)25-13-11-24(12-14-25)18-8-5-4-7-17(18)22/h4-5,7-8,16H,6,9-15H2,1-3H3,(H,23,28)	CC1CC(NC(=S)N1CCCC(=O)N2CCN(CC2)C3=CC=CC=C3F)(C)C	C21H31FN4OS	FHPMCQOMXCVOKG-UHFFFAOYSA-N	406.562				lincs	LSM-22768;	;formula	C21H31FN4OS
chebi:68328				4'-O-methylrobinetinidol 3'-O-beta-D-glucopyranoside		COc1c(O)cc(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Oc2cc(O)ccc2C[C@@H]1O	5-[(2R,3S)-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]-3-hydroxy-2-methoxyphenyl beta-D-glucopyranoside	InChI=1S/C22H26O11/c1-30-21-13(26)5-10(20-12(25)4-9-2-3-11(24)7-14(9)31-20)6-15(21)32-22-19(29)18(28)17(27)16(8-23)33-22/h2-3,5-7,12,16-20,22-29H,4,8H2,1H3/t12-,16+,17+,18-,19+,20+,22+/m0/s1	466.43520	SKDCNHZOXYIWDW-YOTCUMCBSA-N	C22H26O11		chebi:22798	chebi:72585		pmid	21192716;	;formula	C22H26O11;	;reaxys	21299008
chebi:88342				(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl glycolate		188.178	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl hydroxyacetate	C1CO[C@]2([C@@]1([C@H](CO2)OC(=O)CO)[H])[H]	InChI=1S/C8H12O5/c9-3-7(10)13-6-4-12-8-5(6)1-2-11-8/h5-6,8-9H,1-4H2/t5-,6-,8+/m0/s1	C8H12O5	SYWFRADVYITYRG-VMHSAVOQSA-N		chebi:37938		formula	C8H12O5
chebi:111174				11-[2-[2-(diethylaminomethyl)-1-piperidinyl]-1-oxoethyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one		421.536	UBRKDAVQCKZSPO-UHFFFAOYSA-N	CCN(CC)CC1CCCCN1CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4	InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)	C24H31N5O2				lincs	LSM-22625;	;formula	C24H31N5O2
chebi:123061				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		441.478	IZHKYGZZVSGRFT-HOQQESESSA-N	C23H27N3O6	COCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CN=CC=C4	InChI=1S/C23H27N3O6/c1-30-8-7-25-21(28)11-16-10-18-17-9-15(26-23(29)14-3-2-6-24-12-14)4-5-19(17)32-22(18)20(13-27)31-16/h2-6,9,12,16,18,20,22,27H,7-8,10-11,13H2,1H3,(H,25,28)(H,26,29)/t16-,18+,20-,22-/m1/s1				lincs	LSM-34504;	;formula	C23H27N3O6
chebi:18634				(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde		(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde		chebi:25422		
chebi:103285				LSM-14629		C23H27N3O4	409.479	NWTIRCSUWOGELC-RMVXJAJNSA-N	InChI=1S/C23H27N3O4/c1-3-5-15-8-9-19-20-17(12-26(19)23(15)29)18(13-27)21(25-20)22(28)24-11-14-6-4-7-16(10-14)30-2/h3-10,17-18,20-21,25,27H,11-13H2,1-2H3,(H,24,28)/t17-,18-,20+,21-/m1/s1	CC=CC1=CC=C2[C@@H]3[C@H](CN2C1=O)[C@H]([C@@H](N3)C(=O)NCC4=CC(=CC=C4)OC)CO		chebi:22475		lincs	LSM-14629;	;formula	C23H27N3O4
chebi:127409				2-cyclopropyl-1-[(1S)-2-[(3-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)C(=O)CC5CC5)C(=O)C6=CC(=CC=C6)F)CO	C27H28FN3O4	477.528	InChI=1S/C27H28FN3O4/c1-35-19-7-8-20-21(11-19)29-25-22(12-32)31(26(34)17-3-2-4-18(28)10-17)15-27(24(20)25)13-30(14-27)23(33)9-16-5-6-16/h2-4,7-8,10-11,16,22,29,32H,5-6,9,12-15H2,1H3/t22-/m1/s1	ZPEKBTGYWQYABR-JOCHJYFZSA-N				lincs	LSM-38967;	;formula	C27H28FN3O4
chebi:32180				Taltirelin hydrate		Taltirelin hydrate	Ceredist (TN)	C17H23N7O5.4H2O				cas	201677-75-0;	;kegg	D01925;	;formula	C17H23N7O5.4H2O
chebi:63260		chebi:63306		dTDP-alpha-D-desosamine(1-)		FFPCARSBUVGIOB-BKRCCOPCSA-M	558.39060	dTDP-alpha-D-desosamine anion	dTDP-3-dimethylazaniumyl-3,4,6-trideoxy-alpha-D-glucose anion	dTDP-alpha-D-desosamine	C[C@@H]1C[C@@H]([C@@H](O)[C@H](O1)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)[NH+](C)C	C18H30N3O13P2	dTDP-3-dimethylazaniumyl-3,4,6-trideoxy-alpha-D-glucose(1-)	InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-1/t10-,11+,12+,13-,14-,15-,17-/m1/s1	thymidine 5'-{3-[3,4,6-trideoxy-3-(dimethylazaniumyl)-alpha-D-xylo-hexopyranosyl] diphosphate}	dTDP-D-desosamine(1-)				pmid	18548476	20695498;	;formula	C18H30N3O13P2
chebi:76162				indoprofen		2-[4-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)phenyl]propanoic acid	CC(C(O)=O)c1ccc(cc1)N1Cc2ccccc2C1=O	indoprofen	InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)	2-(4-(1-Carboxyethyl)phenyl)-1-isoindolinone	281.30590	alpha-(4-(1-Oxo-2-isoindolinyl)phenyl)propionic acid	C17H15NO3	K 4277	RJMIEHBSYVWVIN-UHFFFAOYSA-N	indoprofeno	1-Oxo-2-(p-((alpha-methyl)carboxymethyl)phenyl)isoindoline	indoprofene	indoprofenum		chebi:74222	chebi:25384		wikipedia	Indoprofen;	;lincs	LSM-1564;	;kegg	D04530;	;formula	C17H15NO3;	;cas	31842-01-0;	;patent	WO2008011083	NZ586198;	;pmid	378745	392647	6436749	6578800	7349186	22282415	1017174	2519164	550151	7428321	47280	22349325	7341277	7042369	2753348	369767	2775332;	;reaxys	1543920
chebi:82705				hercynylselenocysteine zwitterion		WUKYFFAYSLDGLI-IUCAKERBSA-N	363.27000	hercynylselenocysteine	(2R)-2-azaniumyl-3-({4-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl}selanyl)propanoate	InChI=1S/C12H20N4O4Se/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)21-6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-/m0/s1	C12H20N4O4Se	C[N+](C)(C)[C@@H](Cc1c[nH]c([Se]C[C@H]([NH3+])C([O-])=O)n1)C([O-])=O		chebi:59869		formula	C12H20N4O4Se
chebi:62892				crotyl diphosphate		232.06550	crotyl pyrophosphate	InChI=1S/C4H10O7P2/c1-2-3-4-10-13(8,9)11-12(5,6)7/h2-3H,4H2,1H3,(H,8,9)(H2,5,6,7)	2-butenyl diphosphate	VPTVZDVITVNLTM-UHFFFAOYSA-N	but-2-en-1-yl trihydrogen diphosphate	2-butenyl pyrophosphate	C4H10O7P2	CC=CCOP(O)(=O)OP(O)(O)=O				pmid	7753173;	;formula	C4H10O7P2
chebi:69774				loliolide		C11H16O3	(6S,7aR)-6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one	CC1(C)C[C@H](O)C[C@@]2(C)OC(=O)C=C12	196.24290	XEVQXKKKAVVSMW-WRWORJQWSA-N	InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7-,11+/m0/s1				cas	5989-02-6;	;pmid	21634415;	;formula	C11H16O3
chebi:87353				alcian yellow cation		{diazenediylbis[(4,1-phenylene)(6-methyl-1,3-benzothiazole-2,5-diyl)methylenesulfanediyl]}bis[(dimethylamino)-N,N-dimethylmethaniminium]	alcian yellow(1+)	CN(C)C(SCc1cc2nc(sc2cc1C)-c1ccc(cc1)\\N=N\\c1ccc(cc1)-c1nc2cc(CSC(N(C)C)=[N+](C)C)c(C)cc2s1)=[N+](C)C	QMKQNEXRGZFFKQ-VGFSZAGXSA-N	C40H46N8S4	InChI=1S/C40H46N8S4/c1-25-19-35-33(21-29(25)23-49-39(45(3)4)46(5)6)41-37(51-35)27-11-15-31(16-12-27)43-44-32-17-13-28(14-18-32)38-42-34-22-30(26(2)20-36(34)52-38)24-50-40(47(7)8)48(9)10/h11-22H,23-24H2,1-10H3/q+2/b44-43+	767.10600				formula	C40H46N8S4
chebi:50526				phenolate		93.10330	phenoxide anion	Phenol ion	Phenoxy ion	C6H5O	phenolate	ISWSIDIOOBJBQZ-UHFFFAOYSA-M	[O-]c1ccccc1	InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H/p-1				cas	3229-70-7;	;beilstein	3587965;	;gmelin	2793;	;formula	C6H5O
chebi:15651		chebi:25023	chebi:6420	chebi:14503	chebi:10937		leukotriene A4		(5S,6S,7E,9E,11Z,14Z)-5,6-epoxyicosa-7,9,11,14-tetraenoic acid	C20H30O3	5S,6S-epoxy-7E,9E,11Z,14Z-eicosatetraenoic acid	(7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyicosa-7,9,11,14-tetraenoate	LTA4	Leukotriene A4	UFPQIRYSPUYQHK-WAQVJNLQSA-N	CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(O)=O	5(S)-5,6-oxido-7,9-trans-11,14-cis-eicosatetraenoic acid	(7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyeicosa-7,9,11,14-tetraenoic acid	Oxiranebutanoic acid, 3-(1,3,5,8-tetradecatetraenyl)-, (2S-(2alpha,3beta(1E,3Z,5Z,8Z)))-	318.45040	5S,6S-leukotriene A4	(7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyeicosa-7,9,11,14-tetraenoate	(5S,6S,7E,9E,11Z,14Z)-5,6-Epoxyicosa-7,9,11,14-tetraenoate	InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1		chebi:26208	chebi:15904	chebi:61121	chebi:25029	chebi:61498		kegg	C00909;	;formula	C20H30O3;	;lipid_maps_instance	LMFA03020023;	;cas	72059-45-1;	;reaxys	5756170;	;pmid	1667967	8017792	19531649
chebi:119958				3-(1-benzimidazolyl)-6-ethyl-7-hydroxy-1-benzopyran-4-one		C18H14N2O3	306.316	KHSMWQLOSRGSON-UHFFFAOYSA-N	InChI=1S/C18H14N2O3/c1-2-11-7-12-17(8-16(11)21)23-9-15(18(12)22)20-10-19-13-5-3-4-6-14(13)20/h3-10,21H,2H2,1H3	CCC1=C(C=C2C(=C1)C(=O)C(=CO2)N3C=NC4=CC=CC=C43)O				lincs	LSM-31401;	;formula	C18H14N2O3
chebi:34802				JSTX-3		NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O	JSTX-3	565.706	InChI=1S/C27H47N7O6/c28-10-6-13-30-11-4-5-12-31-16-9-25(38)32-14-2-1-3-15-33-27(40)22(19-24(29)37)34-26(39)17-20-7-8-21(35)18-23(20)36/h7-8,18,22,30-31,35-36H,1-6,9-17,19,28H2,(H2,29,37)(H,32,38)(H,33,40)(H,34,39)/t22-/m0/s1	SJLRBGDPTALRDM-QFIPXVFZSA-N	C27H47N7O6	Joro spider toxin		chebi:51569		cas	112163-33-4;	;kegg	C13931;	;knapsack	C00025922;	;formula	C27H47N7O6
chebi:110585				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		454.563	NNNVUZWVJCJNJO-XFAGBWLFSA-N	C25H34N4O4	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3	InChI=1S/C25H34N4O4/c1-17-13-29(14-21-8-6-7-11-26-21)18(2)16-33-23-10-9-20(27-19(3)30)12-22(23)25(31)28(4)15-24(17)32-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,27,30)/t17-,18-,24-/m0/s1		chebi:24995		lincs	LSM-22030;	;formula	C25H34N4O4
chebi:89240				1-alpha-linolenoyl-2-[(11Z)-icosenoyl]-sn-glycerol		1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]-2-[(11Z,14Z)-icos-11-enoyl]-sn-glycerol	DAG(18:3/20:1)	DG(18:3n3/20:1n9)	DAG(18:3w3/20:1w9)	C(CCCCCC(O[C@@H](CO)COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)=O)CCC/C=C\\CCCCCCCC	Diacylglycerol(18:3w3/20:1w9)	DAG(38:4)	Diacylglycerol(18:3/20:1)	1-alpha-Linolenoyl-2-eicosenoyl-sn-glycerol	(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propan-2-yl (11Z)-icos-11-enoate	Diacylglycerol(38:4)	DG(18:3(9Z,12Z,15Z)/20:1(11Z)/0:0)	Diacylglycerol(18:3n3/20:1n9)	DG(18:3/20:1)	645.009	DG(38:4)	FKEJUWZHPJHICT-PZRRJSEXSA-N	DAG(18:3n3/20:1n9)	C41H72O5	InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,39,42H,3-5,7,9-11,13,15-16,20,22-38H2,1-2H3/b8-6-,14-12-,19-17-,21-18-/t39-/m0/s1	1-[(9Z,12Z,15Z)-octadecatrienoyl]-2-[(11Z,14Z)-icosenoyl]-sn-glycerol	DG(18:3w3/20:1w9)		chebi:17815	chebi:85705		hmdb	HMDB07311;	;pmid	20671299	25880480;	;formula	C41H72O5
chebi:129742				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		559.654	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	C32H37N3O6	PGWILGQCTOMTBZ-VDZJOXJSSA-N	InChI=1S/C32H37N3O6/c1-21-16-35(22(2)19-36)32(38)26-15-25(33-31(37)14-23-7-5-4-6-8-23)10-12-27(26)41-30(21)18-34(3)17-24-9-11-28-29(13-24)40-20-39-28/h4-13,15,21-22,30,36H,14,16-20H2,1-3H3,(H,33,37)/t21-,22+,30-/m1/s1		chebi:22160		lincs	LSM-41293;	;formula	C32H37N3O6
chebi:65418				aplysinoplide A		C25H36O4	InChI=1S/C25H36O4/c1-18(13-14-22-19(2)9-7-15-25(22,3)4)8-5-10-20(17-26)11-6-12-21-16-23(27)29-24(21)28/h6,8,11-12,16,24,26,28H,5,7,9-10,13-15,17H2,1-4H3/b12-6+,18-8+,20-11+	400.55090	C\\C(CCC1=C(C)CCCC1(C)C)=C/CC\\C(CO)=C/C=C/C1=CC(=O)OC1O	IXZLFRIHNOJYGA-QGBXNASSSA-N	5-hydroxy-4-[(1E,3E,7E)-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-1,3,7-trien-1-yl]furan-2(5H)-one		chebi:50523	chebi:15734	chebi:35681		reaxys	18836364;	;formula	C25H36O4;	;pmid	18461996
chebi:12040				4-oxohex-2-enedioate		156.09296	SOXXPQLIZIPMIZ-UHFFFAOYSA-L	C6H4O5	InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2	[H]C(=C([H])C(=O)CC([O-])=O)C([O-])=O		chebi:36147		formula	C6H4O5
chebi:31270				Beraprost sodium		Beraprost sodium	C24H29O5.Na	Procylin (TN)				cas	88475-69-8;	;kegg	D01551;	;formula	C24H29O5.Na
chebi:114560				4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one		C23H23N5O6	HTQOWHRTTYNVEV-UHFFFAOYSA-N	465.460	CC1=C(C(=O)NN1)C(C2=CC(=C(C=C2)OCC3=CC=C(C=C3)[N+](=O)[O-])OC)C4=C(NNC4=O)C	InChI=1S/C23H23N5O6/c1-12-19(22(29)26-24-12)21(20-13(2)25-27-23(20)30)15-6-9-17(18(10-15)33-3)34-11-14-4-7-16(8-5-14)28(31)32/h4-10,21H,11H2,1-3H3,(H2,24,26,29)(H2,25,27,30)				lincs	LSM-26021;	;formula	C23H23N5O6
chebi:37882				(2S,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol		DHTGPMXCRKCPTP-UWVGGRQHSA-N	(2S,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol	O[C@H]1Cc2ccccc2C[C@@H]1O	C10H12O2	InChI=1S/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2/t9-,10-/m0/s1	164.20108		chebi:37884		beilstein	1953006;	;formula	C10H12O2
chebi:85817				triacylglycerol 46:6		767.17178	[*]C(=O)OCC(COC([*])=O)OC([*])=O	TAG 46:6	C49H82O6		chebi:17855		formula	C49H82O6
chebi:79785				17beta-Hydroxy-5alpha-androstan-3-one cyclohexanecarboxylate		C26H40O3	400.59400	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)C1CCCCC1	YOVFVQWNQMEMNF-LVYWIKMTSA-N	InChI=1S/C26H40O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h17-18,20-23H,3-16H2,1-2H3/t18-,20-,21-,22-,23-,25-,26-/m0/s1				kegg	C15283;	;formula	C26H40O3
chebi:112965				N-[(2R,3R)-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide		InChI=1S/C25H34N2O5/c1-18(13-27(19(2)16-28)25(29)21-8-6-5-7-9-21)24(30-4)15-26(3)14-20-10-11-22-23(12-20)32-17-31-22/h5-12,18-19,24,28H,13-17H2,1-4H3/t18-,19-,24+/m1/s1	C[C@H](CN([C@H](C)CO)C(=O)C1=CC=CC=C1)[C@H](CN(C)CC2=CC3=C(C=C2)OCO3)OC	RDQYWFNTQPCNSM-IECBHUPTSA-N	C25H34N2O5	442.549				lincs	LSM-24375;	;formula	C25H34N2O5
chebi:116275				2-phenoxy-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]acetamide		C20H19N3O3	349.384	C1CCC2=C(C1)C=CC(=C2)C3=NN=C(O3)NC(=O)COC4=CC=CC=C4	InChI=1S/C20H19N3O3/c24-18(13-25-17-8-2-1-3-9-17)21-20-23-22-19(26-20)16-11-10-14-6-4-5-7-15(14)12-16/h1-3,8-12H,4-7,13H2,(H,21,23,24)	WPPQCGYTXQLEKO-UHFFFAOYSA-N				lincs	LSM-27730;	;formula	C20H19N3O3
chebi:25483				naphthoic acid		C11H8O2	naphthalenecarboxylic acid		chebi:33859		formula	C11H8O2
chebi:62322				5-acetamido-3,5-dideoxy-L-arabino-hept-2-ulopyranosonic acid		VOYHUNWCVBZVQT-CRNPJGAVSA-N	249.21790	InChI=1S/C9H15NO7/c1-4(12)10-7-5(13)2-9(16,8(14)15)17-6(7)3-11/h5-7,11,13,16H,2-3H2,1H3,(H,10,12)(H,14,15)/t5-,6-,7+,9?/m0/s1	N-acetyl-8,9-deoxy-8,9-dinorneuraminic acid	N-acetyl-8,9-dinorneuraminic acid	C9H15NO7	[H][C@@]1(CO)OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O	5-acetamido-3,5-dideoxy-L-arabino-hept-2-ulopyranosonic acid				reaxys	2288512;	;formula	C9H15NO7;	;pmid	18487279
chebi:109765				5-(2-chlorophenyl)-2-(2-pyridinylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one		C18H12ClN3OS	InChI=1S/C18H12ClN3OS/c19-14-7-2-1-6-12(14)13-10-24-18-16(13)17(23)21-15(22-18)9-11-5-3-4-8-20-11/h1-8,10H,9H2,(H,21,22,23)	C1=CC=C(C(=C1)C2=CSC3=C2C(=O)NC(=N3)CC4=CC=CC=N4)Cl	353.827	OCTKITMFDWMOJU-UHFFFAOYSA-N				lincs	LSM-21193;	;formula	C18H12ClN3OS
chebi:70276				Nitropyrrolin A		C19H30N2O4	350.45250	YEIYWRLDRSUWBA-PCHGQMOYSA-N	(2R,3S,6E)-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodeca-6,10-diene-2,3-diol	CC(C)=CCC\\C(C)=C\\CC[C@](C)(O)[C@H](O)Cc1c[nH]c(c1)[N+]([O-])=O	InChI=1S/C19H30N2O4/c1-14(2)7-5-8-15(3)9-6-10-19(4,23)17(22)11-16-12-18(20-13-16)21(24)25/h7,9,12-13,17,20,22-23H,5-6,8,10-11H2,1-4H3/b15-9+/t17-,19+/m1/s1				pmid	21090803;	;formula	C19H30N2O4
chebi:62716				Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d20:0/2-OH-24:0)		C62H121NO25P2	mannose-(inositol-P)2-ceramide-B'	1342.56340	M(IP)2C-B'	IKJJXBULQZUCJL-SOZYTLDBSA-N	1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl hydrogen phosphate]	M(IP)2C-2'	CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC	InChI=1S/C62H121NO25P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-44(65)61(78)63-42(43(64)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)40-83-89(79,80)88-60-56(76)52(72)51(71)55(75)59(60)86-62-57(77)47(67)46(66)45(85-62)41-84-90(81,82)87-58-53(73)49(69)48(68)50(70)54(58)74/h42-60,62,64-77H,3-41H2,1-2H3,(H,63,78)(H,79,80)(H,81,82)/t42-,43+,44?,45+,46+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58-,59+,60+,62?/m0/s1	(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate		chebi:62682		formula	C62H121NO25P2
chebi:31175				Adefovir pivoxil		Hepsera (TN)	Adefovir dipivoxil	Adefovir pivoxil	C20H32N5O8P				cas	142340-99-6;	;kegg	D01655;	;formula	C20H32N5O8P
chebi:31632				fondaparinux sodium		Methyl O-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranuronosyl-(1-4)-O-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1-4)-O-2-O-sulfo-alpha-L-idopyranuronosyl-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside, decasodium salt	[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C(O)=O)[C@H](O)[C@H]1NS([O-])(=O)=O	1730.09700	decasodium methyl 2,6-di-O-sulfonato-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyluronate-(1->4)-2,3,6-tri-O-sulfonato-alpha-D-glucopyranosyl-(1->4)-2-O-sulfonato-alpha-L-idopyranosyluronate-(1->4)-2,6-di-O-sulfonato-alpha-D-glucopyranoside	XEKSTYNIJLDDAZ-JASSWCPGSA-F	InChI=1S/C31H53N3O49S8.10Na/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56;;;;;;;;;;/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;;;;;;/q;10*+1/p-8/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-;;;;;;;;;;/m1........../s1	Arixtra	C31H45N3Na10O49S8				kegg	D01844;	;formula	C31H45N3Na10O49S8;	;cas	114870-03-0;	;drugbank	DB00569;	;reaxys	11096637;	;pmid	19636575
chebi:65802				diuvaretin		COc1c(Cc2ccccc2O)c(O)c(Cc2ccccc2O)c(O)c1C(=O)CCc1ccccc1	1-[2,4-dihydroxy-3,5-bis(2-hydroxybenzyl)-6-methoxyphenyl]-3-phenylpropan-1-one	C30H28O6	KDEMELRYKGOXDL-UHFFFAOYSA-N	InChI=1S/C30H28O6/c1-36-30-23(18-21-12-6-8-14-25(21)32)28(34)22(17-20-11-5-7-13-24(20)31)29(35)27(30)26(33)16-15-19-9-3-2-4-10-19/h2-14,31-32,34-35H,15-18H2,1H3	484.53970		chebi:71230	chebi:25235		lipid_maps_instance	LMPK12120472;	;reaxys	2029684;	;formula	C30H28O6;	;pmid	845713	12168763	1775574	14709883	15635168
chebi:95604				(2S,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		AEYCXANGZGGWKX-FZONSQQESA-N	459.579	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)CC3CCOCC3)[C@H](C)CO	InChI=1S/C25H37N3O5/c1-17-13-28(18(2)16-29)25(31)22-11-21(6-5-19(3)30)12-26-24(22)33-23(17)15-27(4)14-20-7-9-32-10-8-20/h11-12,17-20,23,29-30H,7-10,13-16H2,1-4H3/t17-,18-,19-,23-/m1/s1	C25H37N3O5		chebi:35618		lincs	LSM-6983;	;formula	C25H37N3O5
chebi:113289				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C26H40N6O4/c1-19-13-32(20(2)17-33)26(34)6-5-9-31-15-22(27-28-31)18-36-25(19)16-29(3)14-21-7-8-23-24(12-21)35-11-10-30(23)4/h7-8,12,15,19-20,25,33H,5-6,9-11,13-14,16-18H2,1-4H3/t19-,20+,25+/m0/s1	500.635	VRVGAAPGNIASDT-WZOHSFFVSA-N	C26H40N6O4	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-24700;	;formula	C26H40N6O4
chebi:79811				17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione		17,21-Epoxy-9-fluoro-11beta-hydroxyprogesterone	NVDNCLODVOXYKU-BULBTXNYSA-N	362.43510	InChI=1S/C21H27FO4/c1-18-7-5-13(23)9-12(18)3-4-15-14-6-8-20(17(25)11-26-20)19(14,2)10-16(24)21(15,18)22/h9,14-16,24H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1	C21H27FO4	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]21OCC1=O		chebi:36885		cas	336-77-6;	;kegg	C15309;	;formula	C21H27FO4
chebi:87703				dihydroxy mycolic acid		UWUJGRILHQLZMR-UHFFFAOYSA-N	1212.164	InChI=1S/C82H162O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-29-36-42-48-54-60-66-72-79(82(85)86)81(84)74-68-62-56-50-44-38-30-26-28-34-40-46-52-58-64-70-77-75-78(77)71-65-59-53-47-41-35-31-32-37-43-49-55-61-67-73-80(83)76(3)69-63-57-51-45-39-33-27-21-19-17-15-13-11-9-7-5-2/h76-81,83-84H,4-75H2,1-3H3,(H,85,86)	2-{1-hydroxy-18-[2-(17-hydroxy-18-methylhexatriacontyl)cyclopropyl]octadecyl}tetracosanoic acid	C(CCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C(O)=O)CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC	C82H162O4		chebi:27283	chebi:59845	chebi:25438		pmid	24349169	9461299;	;formula	C82H162O4
chebi:91688				(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-2-azetidinone		OLNTVTPDXPETLC-OJVMETQDSA-N	InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22?,23-/m1/s1	C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O	409.426	C24H21F2NO3		chebi:50695		lincs	LSM-1533;	;formula	C24H21F2NO3
chebi:128032				1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		672.758	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F	InChI=1S/C31H43F3N4O7S/c1-20-17-38(21(2)19-39)29(40)26-16-25(36-46(5,42)43)13-14-27(26)45-22(3)8-6-7-15-44-28(20)18-37(4)30(41)35-24-11-9-23(10-12-24)31(32,33)34/h9-14,16,20-22,28,36,39H,6-8,15,17-19H2,1-5H3,(H,35,41)/t20-,21+,22-,28-/m1/s1	C31H43F3N4O7S	JQKHDUWQEWCERO-BUUPBASBSA-N		chebi:24995		lincs	LSM-39588;	;formula	C31H43F3N4O7S
chebi:116376				N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[[3-(2-furanylmethyl)-4-oxo-2-quinazolinyl]thio]acetamide		CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NC4=CC=CC=C4C(=O)N3CC5=CC=CO5	OMFYQJYSZOYJOC-UHFFFAOYSA-N	InChI=1S/C24H20N4O4S2/c1-2-31-15-9-10-19-20(12-15)34-23(25-19)27-21(29)14-33-24-26-18-8-4-3-7-17(18)22(30)28(24)13-16-6-5-11-32-16/h3-12H,2,13-14H2,1H3,(H,25,27,29)	492.573	C24H20N4O4S2				lincs	LSM-27830;	;formula	C24H20N4O4S2
chebi:68751				19-O-acetylchaetoglobosin D		578.73880	C34H46N2O6	InChI=1S/C34H46N2O6/c1-18-9-8-11-25-31(40)21(4)20(3)30-27(16-23-17-35-26-12-7-6-10-24(23)26)36-33(41)34(25,30)29(39)14-13-28(38)32(19(2)15-18)42-22(5)37/h8,11,13-15,18,20,23-27,30-32,35,40H,4,6-7,9-10,12,16-17H2,1-3,5H3,(H,36,41)/b11-8+,14-13+,19-15-/t18-,20+,23?,24?,25-,26?,27-,30-,31+,32+,34+/m0/s1	XQJFQDNGDDBBSP-LAFFVZEJSA-N	[H][C@@]12\\C=C\\C[C@H](C)\\C=C(C)/[C@@H](OC(C)=O)C(=O)\\C=C\\C(=O)[C@]11C(=O)N[C@@H](CC3CNC4CCCCC34)[C@]1([H])[C@H](C)C(=C)[C@H]2O				chemspider	23314434;	;ctx	c6154	c6150;	;formula	C34H46N2O6
chebi:87670				magenta II(1+)		4-[bis(4-amino-3-methylphenyl)methylidene]cyclohexa-2,5-dien-1-iminium	316.420	C=1C(=CC(=C(C1)N)C)C(=C2C=CC(=[NH2+])C=C2)C=3C=C(C(=CC3)N)C	C21H22N3	InChI=1S/C21H21N3/c1-13-11-16(5-9-19(13)23)21(15-3-7-18(22)8-4-15)17-6-10-20(24)14(2)12-17/h3-12,22H,23-24H2,1-2H3/p+1	IMOKRVRFBCWWGH-UHFFFAOYSA-O	magenta II cation				formula	C21H22N3
chebi:30579				hydridosilicon(1+)		[Si+][H]	29.09344	SiH(+)	hydridosilicon(1+)	InChI=1S/HSi/h1H/q+1	[SiH](+)	HSi	DNOWURJULUQXJY-UHFFFAOYSA-N	Silylidyne cation	silanyliumdiyl				cas	31241-66-4;	;gmelin	256;	;formula	HSi
chebi:111600				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		601.734	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	C35H43N3O6	CCYKTEMVMBOJBS-BRUQSJHLSA-N	InChI=1S/C35H43N3O6/c1-24-20-38(25(2)23-39)35(41)30-10-7-11-31(36-34(40)27-16-18-42-19-17-27)33(30)44-32(24)22-37(3)21-26-12-14-29(15-13-26)43-28-8-5-4-6-9-28/h4-15,24-25,27,32,39H,16-23H2,1-3H3,(H,36,40)/t24-,25+,32+/m0/s1		chebi:35618		lincs	LSM-23014;	;formula	C35H43N3O6
chebi:72664				(+)-phytocassane A		phytocassane A	XVEOIKIXOSKAFL-GARNVBSBSA-N	InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-17,22H,1,7-8,10H2,2-5H3/t11-,13-,15-,16-,17+,20-/m0/s1	(3S,4aS,4bS,8R,8aS,10aR)-3-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dione	(3S,4aS,4bS,8R,8aS,10aR)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dione	C20H28O3	2beta-hydroxy-12,15-cassadiene-3,11-dione	[H][C@@]12CC[C@@]3([H])C(C)(C)C(=O)[C@@H](O)C[C@]3(C)[C@@]1([H])C(=O)C=C(C=C)[C@@H]2C	316.43450		chebi:51689	chebi:35681		metacyc	CPD-7094;	;formula	C20H28O3;	;reaxys	8509349
chebi:80623				Albendazole-gamma-hydroxysulphone		InChI=1S/C12H15N3O5S/c1-20-12(17)15-11-13-9-4-3-8(7-10(9)14-11)21(18,19)6-2-5-16/h3-4,7,16H,2,5-6H2,1H3,(H2,13,14,15,17)	COC(=O)Nc1nc2cc(ccc2[nH]1)S(=O)(=O)CCCO	313.33000	OZBZMHKHSDPUGF-UHFFFAOYSA-N	C12H15N3O5S		chebi:16385		cas	80983-32-0;	;kegg	C16629;	;formula	C12H15N3O5S
chebi:42450				[(1R)-1-\{[N-(furan-2-ylcarbonyl)-L-leucyl]amino\}-2-(1H-indol-3-yl)ethyl]phosphonic acid		N-[(FURAN-2-YL)CARBONYL]-(S)-LEUCYL-(R)-[1-AMINO-2(1H-INDOL-3-YL)ETHYL]-PHOSPHONIC ACID	InChI=1S/C21H26N3O6P/c1-13(2)10-17(23-21(26)18-8-5-9-30-18)20(25)24-19(31(27,28)29)11-14-12-22-16-7-4-3-6-15(14)16/h3-9,12-13,17,19,22H,10-11H2,1-2H3,(H,23,26)(H,24,25)(H2,27,28,29)/t17-,19+/m0/s1	C21H26N3O6P	[H]OP(=O)(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)c1oc([H])c([H])c1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])c1c([H])n([H])c2c([H])c([H])c([H])c([H])c12	[(1R)-1-{[N-(furan-2-ylcarbonyl)-L-leucyl]amino}-2-(1H-indol-3-yl)ethyl]phosphonic acid	447.42152	WHPKSASOSKNDPY-PKOBYXMFSA-N				pdbechem	FLX;	;formula	C21H26N3O6P
chebi:61560				2'-deoxyribonucleoside 5'-triphosphate(4-)		368.06560	C5H8O12P3R	C[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1	a 2'-deoxyribonucleoside 5'-triphosphate	dNTP(4-)	deoxyribonucleoside triphosphate(4-)				formula	C5H8O12P3R
chebi:29531				Avermectin A2b		891.094	InChI=1S/C48H74O15/c1-24(2)41-28(6)35(49)22-47(63-41)21-33-18-32(62-47)16-15-26(4)42(60-39-20-37(54-10)44(30(8)58-39)61-38-19-36(53-9)40(50)29(7)57-38)25(3)13-12-14-31-23-56-45-43(55-11)27(5)17-34(46(51)59-33)48(31,45)52/h12-15,17,24-25,28-30,32-45,49-50,52H,16,18-23H2,1-11H3/b13-12+,26-15+,31-14+/t25-,28-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-,45+,47-,48+/m0/s1	C48H74O15	Avermectin A2b	QUTFLJHOCPQPEW-WUSILSRKSA-N	CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)\\C=C\\C=C3/CO[C@@H]4[C@H](OC)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\\C=C2/C)O[C@]2(C5)C[C@H](O)[C@H](C)[C@H](O2)C(C)C)[C@]34O)O[C@@H](C)[C@@H]1O				cas	65195-54-2;	;kegg	C11960;	;formula	C48H74O15
chebi:19544				2-dehydroecdysone		C27H42O6	InChI=1S/C27H42O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22,28,30,32-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,25+,26+,27+/m0/s1	(22R)-3beta,14,22,25-tetrahydroxy-5beta-cholest-7-ene-2,6-dione	YFZGVPBGGOOZPB-SVINYHLRSA-N	462.61878	[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)C(=O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O		chebi:36888		cas	113846-79-0;	;formula	C27H42O6
chebi:94820				4-aminobenzoic acid 3-(dibutylamino)propyl ester		CCCCN(CCCC)CCCOC(=O)C1=CC=C(C=C1)N	C18H30N2O2	HQFWVSGBVLEQGA-UHFFFAOYSA-N	InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3	306.444		chebi:36054		lincs	LSM-6030;	;formula	C18H30N2O2
chebi:93540				2-ethyl-6-fluoro-7-(1-piperazinyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one		C11H14FN5OS	283.327	YBZYCCDTZPMLOW-UHFFFAOYSA-N	CCC1=NN2C(=O)C(=C(N=C2S1)N3CCNCC3)F	InChI=1S/C11H14FN5OS/c1-2-7-15-17-10(18)8(12)9(14-11(17)19-7)16-5-3-13-4-6-16/h13H,2-6H2,1H3				lincs	LSM-3973;	;formula	C11H14FN5OS
chebi:97551				(2R,3S,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile		COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@@H]3[C@@H](N([C@H]3C#N)C(=O)C4CC4)CO	C24H22N2O3	VFHDDKSZNLSDOB-FUDKSRODSA-N	386.444	InChI=1S/C24H22N2O3/c1-29-22-5-3-2-4-17(22)9-6-16-7-10-18(11-8-16)23-20(14-25)26(21(23)15-27)24(28)19-12-13-19/h2-5,7-8,10-11,19-21,23,27H,12-13,15H2,1H3/t20-,21-,23-/m0/s1				lincs	LSM-8930;	;formula	C24H22N2O3
chebi:107130				4-[5-(2-phenylethyl)-2-sulfanylidene-1,3,5-triazinan-1-yl]benzoic acid ethyl ester		369.482	CCOC(=O)C1=CC=C(C=C1)N2CN(CNC2=S)CCC3=CC=CC=C3	InChI=1S/C20H23N3O2S/c1-2-25-19(24)17-8-10-18(11-9-17)23-15-22(14-21-20(23)26)13-12-16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3,(H,21,26)	C20H23N3O2S	BIHPEXBRJDRAAX-UHFFFAOYSA-N		chebi:36054		lincs	LSM-18484;	;formula	C20H23N3O2S
chebi:111852				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		431.569	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C	WWIWLTDSUPVNED-JKSBSHDWSA-N	C24H37N3O4	InChI=1S/C24H37N3O4/c1-16-13-25-17(2)15-31-21-11-10-19(26-23(28)18-8-6-5-7-9-18)12-20(21)24(29)27(3)14-22(16)30-4/h10-12,16-18,22,25H,5-9,13-15H2,1-4H3,(H,26,28)/t16-,17+,22-/m0/s1		chebi:24995		lincs	LSM-23265;	;formula	C24H37N3O4
chebi:101605				(2R,3R,3aS,9bS)-N-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C1[C@@H]2[C@H]([C@@H](N([C@@H]2C3=CC=CC(=O)N31)CCC(F)(F)F)C(=O)NCC4=CC=C(C=C4)F)CO	CPSLJULDKOVODL-YAJHFMINSA-N	C22H23F4N3O3	453.431	InChI=1S/C22H23F4N3O3/c23-14-6-4-13(5-7-14)10-27-21(32)20-16(12-30)15-11-29-17(2-1-3-18(29)31)19(15)28(20)9-8-22(24,25)26/h1-7,15-16,19-20,30H,8-12H2,(H,27,32)/t15-,16-,19+,20-/m1/s1		chebi:22475		lincs	LSM-12968;	;formula	C22H23F4N3O3
chebi:62968				crystalline cellulose		microcrystalline cellulose		chebi:18246		wikipedia	Cellulose;	;formula	
chebi:98804				2-[(3R,6aR,8R,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		C1C[C@@H]2[C@H](COC[C@@H](CN2)O)O[C@H]1CC(=O)NCC3=CC4=C(C=C3)OCO4	C19H26N2O6	InChI=1S/C19H26N2O6/c22-13-8-20-15-3-2-14(27-18(15)10-24-9-13)6-19(23)21-7-12-1-4-16-17(5-12)26-11-25-16/h1,4-5,13-15,18,20,22H,2-3,6-11H2,(H,21,23)/t13-,14-,15-,18+/m1/s1	378.420	YFRMSEXFMHDWES-ADAWSYLGSA-N				lincs	LSM-10183;	;formula	C19H26N2O6
chebi:27824		chebi:9535	chebi:26947		thiamine(1+) aldehyde		C12H15N4OS	YLTKXCQXTWMOIT-UHFFFAOYSA-N	Thiamine aldehyde	InChI=1S/C12H15N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15)/q+1	Thiamin aldehyde	263.33986	[H]C(=O)Cc1sc[n+](Cc2cnc(C)nc2N)c1C	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-(2-oxoethyl)-1,3-thiazol-3-ium		chebi:49104		kegg	C05856;	;formula	C12H15N4OS
chebi:131994				N,4-dimethyl-N-\{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl\}benzenesulfonamide		C19H24N4O3S	N,4-dimethyl-N-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}benzene-1-sulfonamide	C1(=CC=C(C=C1)C)S(=O)(N(C)CC(=O)N2CCN(CC2)C=3N=CC=CC3)=O	AVFZKEVCVCSCJE-UHFFFAOYSA-N	InChI=1S/C19H24N4O3S/c1-16-6-8-17(9-7-16)27(25,26)21(2)15-19(24)23-13-11-22(12-14-23)18-5-3-4-10-20-18/h3-10H,11-15H2,1-2H3	388.486	ML342	N,4-dimethyl-N-[2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl]benzenesulfonamide		chebi:35358		pmid	26442911;	;formula	C19H24N4O3S
chebi:121136				3-[5-(4-methoxyphenyl)-1-(2-oxolanylmethyl)-2-pyrrolyl]propanoic acid		C19H23NO4	InChI=1S/C19H23NO4/c1-23-16-8-4-14(5-9-16)18-10-6-15(7-11-19(21)22)20(18)13-17-3-2-12-24-17/h4-6,8-10,17H,2-3,7,11-13H2,1H3,(H,21,22)	COC1=CC=C(C=C1)C2=CC=C(N2CC3CCCO3)CCC(=O)O	329.391	WUTHILHWWWFWPW-UHFFFAOYSA-N				lincs	LSM-32579;	;formula	C19H23NO4
chebi:40260				6-hydroxy-FAD		6-hydroxyflavin-adenine dinucleotide	Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3nc(=O)[nH]c(=O)c3nc2c(O)c1C	6-HYDROXY-FLAVIN-ADENINE DINUCLEOTIDE	6-HO-FAD	6-hydroxy-fad	BJSUUWFQAMLNKU-OKXKTURISA-N	6-hydroxyriboflavin 5'-(trihydrogen diphosphate) 5'->5'-ester with adenosine	C27H33N9O16P2	adenosine 5'-(3-{D-ribo-5-[6-hydroxy-7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl} dihydrogen diphosphate)	InChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-42H,4-6H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,34,43,44)/t12-,13+,14+,19-,20+,21+,26+/m0/s1	adenosine 5'-(trihydrogen diphosphate) 5'->5'-ester with 6-hydroxyriboflavin	6-OH-Fad	6-hydroxyflavine-adenine dinucleotide	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-(6-hydroxy-7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentyl dihydrogen diphosphate	801.54910		chebi:24040		cas	52301-43-6;	;formula	C27H33N9O16P2
chebi:98131				1-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-1-[(2R)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C25H32F5N3O3/c1-16(23(36-4)14-32(3)13-18-11-20(26)7-10-22(18)27)12-33(17(2)15-34)24(35)31-21-8-5-19(6-9-21)25(28,29)30/h5-11,16-17,23,34H,12-15H2,1-4H3,(H,31,35)/t16-,17-,23+/m1/s1	JTIGHJUHEGWKGG-QZMQVMSPSA-N	C25H32F5N3O3	517.533	C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@H](CN(C)CC2=C(C=CC(=C2)F)F)OC				lincs	LSM-9510;	;formula	C25H32F5N3O3
chebi:118777				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[3-(4-morpholinyl)propylamino]-2-oxoethyl]-3-oxanyl]cyclopropanecarboxamide		383.483	C1C[C@H]([C@H](O[C@H]1CC(=O)NCCCN2CCOCC2)CO)NC(=O)C3CC3	InChI=1S/C19H33N3O5/c23-13-17-16(21-19(25)14-2-3-14)5-4-15(27-17)12-18(24)20-6-1-7-22-8-10-26-11-9-22/h14-17,23H,1-13H2,(H,20,24)(H,21,25)/t15-,16-,17-/m1/s1	WWDDUWFGCORCPA-BRWVUGGUSA-N	C19H33N3O5				lincs	LSM-30226;	;formula	C19H33N3O5
chebi:30530				arsenic pentafluoride		pentafluoro-lambda(5)-arsane	F[As](F)(F)(F)F	AsF5	[AsF5]	YBGKQGSCGDNZIB-UHFFFAOYSA-N	arsenic pentafluoride	arsenic(V) fluoride	InChI=1S/AsF5/c2-1(3,4,5)6	pentafluoridoarsenic	169.91362				cas	7784-36-3;	;gmelin	130660	2496;	;formula	AsF5;	;molbase	482
chebi:105669				4-(6-methyl-4-phenyl-2-quinazolinyl)-1,3-dihydroquinoxalin-2-one		C23H18N4O	OGPYUNMPCVUPCS-UHFFFAOYSA-N	InChI=1S/C23H18N4O/c1-15-11-12-18-17(13-15)22(16-7-3-2-4-8-16)26-23(25-18)27-14-21(28)24-19-9-5-6-10-20(19)27/h2-13H,14H2,1H3,(H,24,28)	CC1=CC2=C(C=C1)N=C(N=C2C3=CC=CC=C3)N4CC(=O)NC5=CC=CC=C54	366.416				lincs	LSM-17032;	;formula	C23H18N4O
chebi:80508				Citronellyl-CoA		VDDADDVBKMQECN-PBCNVRCISA-N	CC(CCC=C(C)C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	919.76800	InChI=1S/C31H52N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,16-17,19-20,24-26,30,41-42H,6,8-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t19?,20-,24-,25-,26?,30-/m1/s1	C31H52N7O17P3S				kegg	C16464;	;formula	C31H52N7O17P3S
chebi:111061				3-(1,3-benzodioxol-5-yl)-1-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		C32H46N4O7	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4	598.731	SIEZSLVXLUPDNY-ORVIQXKCSA-N	InChI=1S/C32H46N4O7/c1-21-17-36(22(2)19-37)31(38)26-16-25(34(4)5)11-13-27(26)43-23(3)9-7-8-14-40-30(21)18-35(6)32(39)33-24-10-12-28-29(15-24)42-20-41-28/h10-13,15-16,21-23,30,37H,7-9,14,17-20H2,1-6H3,(H,33,39)/t21-,22-,23+,30-/m1/s1		chebi:24995		lincs	LSM-22504;	;formula	C32H46N4O7
chebi:123383				N,N-dimethylcarbamic acid [[1-amino-2-(4-tert-butylphenoxy)ethylidene]amino] ester		293.362	HRVRYNJJISKOTJ-UHFFFAOYSA-N	C15H23N3O3	InChI=1S/C15H23N3O3/c1-15(2,3)11-6-8-12(9-7-11)20-10-13(16)17-21-14(19)18(4)5/h6-9H,10H2,1-5H3,(H2,16,17)	CC(C)(C)C1=CC=C(C=C1)OCC(=NOC(=O)N(C)C)N				lincs	LSM-34825;	;formula	C15H23N3O3
chebi:43461				(4Z)-5-methylidene-2-(trifluoromethyl)pyrimidin-4(5H)-imine		2-TRIFLUOROMETHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMINE	C6H4F3N3	InChI=1S/C6H4F3N3/c1-3-2-11-5(6(7,8)9)12-4(3)10/h2,10H,1H2/b10-4-	175.11139	YKFRUALXTUDSBW-WMZJFQQLSA-N	(4Z)-5-methylidene-2-(trifluoromethyl)pyrimidin-4(5H)-imine	[H]\\N=C1/N=C(N=C([H])C1=C([H])[H])C(F)(F)F		chebi:48469		pdbechem	IFP;	;formula	C6H4F3N3
chebi:51783				ATTO 425-2		ATTO 425 free acid	C22H27NO6	401.45292	InChI=1S/C22H27NO6/c1-5-28-20(26)16-10-14-9-15-13(2)12-22(3,4)23(8-6-7-19(24)25)17(15)11-18(14)29-21(16)27/h9-11,13H,5-8,12H2,1-4H3,(H,24,25)	WNDDWSAHNYBXKY-UHFFFAOYSA-N	CCOC(=O)c1cc2cc3C(C)CC(C)(C)N(CCCC(O)=O)c3cc2oc1=O	4-[3-(ethoxycarbonyl)-6,8,8-trimethyl-2-oxo-7,8-dihydro-2H-pyrano[3,2-g]quinolin-9(6H)-yl]butanoic acid		chebi:36244	chebi:23990		formula	C22H27NO6
chebi:63099				N(6)-(N(6)-\{6-[(5-nitro-2-furoyl)amino]hexanoyl\}lysyl)lysyl-N(6)-[4-(indol-3-yl)butanoyl]lysinamide		InChI=1S/C41H62N10O9/c42-30(15-5-9-23-45-35(52)19-2-1-8-25-48-41(57)34-21-22-37(60-34)51(58)59)39(55)47-26-10-6-16-31(43)40(56)50-33(38(44)54)18-7-11-24-46-36(53)20-12-13-28-27-49-32-17-4-3-14-29(28)32/h3-4,14,17,21-22,27,30-31,33,49H,1-2,5-13,15-16,18-20,23-26,42-43H2,(H2,44,54)(H,45,52)(H,46,53)(H,47,55)(H,48,57)(H,50,56)	N(6)-(N(6)-{6-[(5-nitro-2-furoyl)amino]hexanoyl}lysyl)lysyl-N(6)-[4-(1H-indol-3-yl)butanoyl]lysinamide	838.99260	NC(CCCCNC(=O)CCCCCNC(=O)c1ccc(o1)[N+]([O-])=O)C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)CCCc1c[nH]c2ccccc12)C(N)=O	VEWSWWXKWLILPJ-UHFFFAOYSA-N	C41H62N10O9		chebi:47923		pmid	21944756;	;formula	C41H62N10O9
chebi:109288				(2S)-4-methyl-2-[[oxo-[5-[oxo-[(phenylmethyl)amino]methyl]-1H-imidazol-4-yl]methyl]amino]pentanoic acid tert-butyl ester		CC(C)C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)NCC2=CC=CC=C2	InChI=1S/C22H30N4O4/c1-14(2)11-16(21(29)30-22(3,4)5)26-20(28)18-17(24-13-25-18)19(27)23-12-15-9-7-6-8-10-15/h6-10,13-14,16H,11-12H2,1-5H3,(H,23,27)(H,24,25)(H,26,28)/t16-/m0/s1	414.499	C22H30N4O4	DLXSERVXPFDFMM-INIZCTEOSA-N				lincs	LSM-20685;	;formula	C22H30N4O4
chebi:30838		chebi:6074	chebi:24933		itaconic acid		2-methylenesuccinic acid	LVHBHZANLOWSRM-UHFFFAOYSA-N	Itaconic acid	methylenebutanedioic acid	OC(=O)CC(=C)C(O)=O	130.09874	propylenedicarboxylic acid	2-methylidenebutanedioic acid	InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)	Methylenesuccinic acid	C5H6O4	2-propene-1,2-dicarboxylic acid		chebi:35692		wikipedia	Itaconic_acid;	;ecmdb	ECMDB02092;	;formula	C5H6O4;	;lipid_maps_instance	LMFA01170063;	;cas	97-65-4;	;metacyc	ITACONATE;	;ymdb	YMDB00716;	;reaxys	1759501;	;beilstein	1759501;	;kegg	C00490;	;hmdb	HMDB02092;	;knapsack	C00033964;	;gmelin	240640;	;pmid	23420787	23610393	24169454	18584171
chebi:121172				[3-fluoro-4-(4-morpholinyl)phenyl]-(4-methylphenyl)methanone		CC1=CC=C(C=C1)C(=O)C2=CC(=C(C=C2)N3CCOCC3)F	299.340	C18H18FNO2	InChI=1S/C18H18FNO2/c1-13-2-4-14(5-3-13)18(21)15-6-7-17(16(19)12-15)20-8-10-22-11-9-20/h2-7,12H,8-11H2,1H3	WQWFBQFTNKVUJJ-UHFFFAOYSA-N		chebi:22726		lincs	LSM-32615;	;formula	C18H18FNO2
chebi:96846				(8R,9S)-9-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C23H35N5O4	445.556	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC(=CC=C3)O)[C@@H](C)CO	GQDZDOSXBZGUQJ-KGVIQGDOSA-N	InChI=1S/C23H35N5O4/c1-17-12-27(18(2)15-29)23(31)8-5-9-28-20(11-24-25-28)16-32-22(17)14-26(3)13-19-6-4-7-21(30)10-19/h4,6-7,10-11,17-18,22,29-30H,5,8-9,12-16H2,1-3H3/t17-,18+,22-/m1/s1		chebi:24995		lincs	LSM-8225;	;formula	C23H35N5O4
chebi:107556				5-cyclopentylidene-2-sulfanylidene-4-thiazolidinone		GVQMNRSQVSQAKK-UHFFFAOYSA-N	InChI=1S/C8H9NOS2/c10-7-6(12-8(11)9-7)5-3-1-2-4-5/h1-4H2,(H,9,10,11)	C8H9NOS2	199.296	C1CCC(=C2C(=O)NC(=S)S2)C1				lincs	LSM-18912;	;formula	C8H9NOS2
chebi:72760				tryprostatin B		351.44210	C21H25N3O2	(3S,8aS)-3-{[2-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione	triprostatin B	GLWYBXPXOSKQAW-OALUTQOASA-N	InChI=1S/C21H25N3O2/c1-13(2)9-10-17-15(14-6-3-4-7-16(14)22-17)12-18-21(26)24-11-5-8-19(24)20(25)23-18/h3-4,6-7,9,18-19,22H,5,8,10-12H2,1-2H3,(H,23,25)/t18-,19-/m0/s1	[H][C@@]12CCCN1C(=O)[C@H](Cc1c(CC=C(C)C)[nH]c3ccccc13)NC2=O	tryprostatin B		chebi:46761		pmid	8698634	21031390	19373974	17047877	12946134	22617493	16000710	10780915	8557590	8698635;	;formula	C21H25N3O2;	;reaxys	7389902
chebi:121501				2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-(2-methoxy-3-dibenzofuranyl)acetamide		WGBKODZDXBJSKD-UHFFFAOYSA-N	CN(CC1=C(C=C(C=C1)OC)OC)CC(=O)NC2=C(C=C3C4=CC=CC=C4OC3=C2)OC	434.485	InChI=1S/C25H26N2O5/c1-27(14-16-9-10-17(29-2)11-22(16)30-3)15-25(28)26-20-13-23-19(12-24(20)31-4)18-7-5-6-8-21(18)32-23/h5-13H,14-15H2,1-4H3,(H,26,28)	C25H26N2O5				lincs	LSM-32944;	;formula	C25H26N2O5
chebi:75977				(S)-2-hydroxypalmitic acid		272.42350	InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m0/s1	(2S)-2-hydroxyhexadecanoic acid	(S)-2-hydroxyhexadecanoic acid	JGHSBPIZNUXPLA-HNNXBMFYSA-N	2S-hydroxypalmitic acid	(S)-2OH PA	2S-hydroxyhexadecanoic acid	C16H32O3	CCCCCCCCCCCCCC[C@H](O)C(O)=O		chebi:65101		reaxys	1726515;	;formula	C16H32O3;	;lipid_maps_instance	LMFA01050422
chebi:74108				tatridin A		tatridin-A	264.31690	YMNZWKHEJQGPIA-HVCCRNAXSA-N	InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6-7,11-14,16-17H,3-5H2,1-2H3/b8-6+,9-7-/t11-,12+,13-,14-/m0/s1	(3aS,4R,5E,9S,10Z,11aS)-4,9-dihydroxy-6,10-dimethyl-3-methylene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one	C15H20O4	[H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](O)\\C=C(C)\\CC[C@H](O)\\C(C)=C/2		chebi:37581		cas	41653-75-2;	;reaxys	9941457;	;formula	C15H20O4
chebi:122112				3-[[4-(diphenylmethyl)-1-piperazinyl]-oxomethyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one		C1CCC2=NC3=C(C=CC(=C3)C(=O)N4CCN(CC4)C(C5=CC=CC=C5)C6=CC=CC=C6)C(=O)N2CC1	InChI=1S/C31H32N4O2/c36-30(25-15-16-26-27(22-25)32-28-14-8-3-9-17-35(28)31(26)37)34-20-18-33(19-21-34)29(23-10-4-1-5-11-23)24-12-6-2-7-13-24/h1-2,4-7,10-13,15-16,22,29H,3,8-9,14,17-21H2	BXSFOIVYQMOQAG-UHFFFAOYSA-N	492.613	C31H32N4O2				lincs	LSM-33555;	;formula	C31H32N4O2
chebi:105687				6,7-diethoxy-3-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-sulfanylidene-1H-quinazolin-4-one		DMRBOZKOYDEYEY-UHFFFAOYSA-N	CCOC1=C(C=C2C(=C1)C(=O)N(C(=S)N2)CCCN3CCCC3=O)OCC	C19H25N3O4S	InChI=1S/C19H25N3O4S/c1-3-25-15-11-13-14(12-16(15)26-4-2)20-19(27)22(18(13)24)10-6-9-21-8-5-7-17(21)23/h11-12H,3-10H2,1-2H3,(H,20,27)	391.486				lincs	LSM-17049;	;formula	C19H25N3O4S
chebi:133009				velpatasvir		velpatasvir	methyl {(2S)-1-[(2S,5S)-2-(9-{2-[(2S,4S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-4-yl}-1,11-dihydro[2]benzopyrano[4',3':6,7]naphtho[1,2-d]imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate	FHCUMDQMBHQXKK-CDIODLITSA-N	GS5816	C(N1[C@@H](C)CC[C@H]1C2=NC=3C=CC=4C=C5C6=CC=C(C7=CN=C([C@@H]8C[C@H](COC)CN8C(=O)[C@@H](C=9C=CC=CC9)NC(=O)OC)N7)C=C6COC5=CC4C3N2)(=O)[C@H](C(C)C)NC(=O)OC	883.004	GS-5816	InChI=1S/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t27-,28-,38-,39-,41-,42+/m0/s1	C49H54N8O8	GS 5816		chebi:23003	chebi:25698		wikipedia	Velpatasvir;	;cas	1377049-84-7;	;pmid	26519191	26551263	26571066	27486033	26569658	27177605	27135094	26575258	26183611	27119242	27015627	27444413	27240903	27486034	27508349	27429714	27353271	27135095	26956698	26551051	27119243;	;formula	C49H54N8O8;	;reaxys	23709173
chebi:118797				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide		390.477	InChI=1S/C20H30N4O4/c1-23-8-10-24(11-9-23)20(27)13-16-5-6-17(18(14-25)28-16)22-19(26)12-15-4-2-3-7-21-15/h2-4,7,16-18,25H,5-6,8-14H2,1H3,(H,22,26)/t16-,17+,18-/m0/s1	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3	HBUPPCLFCIMQJL-KSZLIROESA-N	C20H30N4O4				lincs	LSM-30246;	;formula	C20H30N4O4
chebi:120650				1-methyl-5-[(4-methylphenyl)thio]-3-phenyl-4-pyrazolecarbonitrile		C18H15N3S	CC1=CC=C(C=C1)SC2=C(C(=NN2C)C3=CC=CC=C3)C#N	WHFZLUKOOQAAMC-UHFFFAOYSA-N	InChI=1S/C18H15N3S/c1-13-8-10-15(11-9-13)22-18-16(12-19)17(20-21(18)2)14-6-4-3-5-7-14/h3-11H,1-2H3	305.399				lincs	LSM-32092;	;formula	C18H15N3S
chebi:52171				hydrabamine(2+)		[H][N+]([H])(CC[N+]([H])([H])C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C	598.98680	XGIHQYAWBCFNPY-AZOCGYLKSA-P	N,N'-di[abieta-8(14),9(11),12-trien-18-yl]ethane-1,2-diaminium	InChI=1S/C42H64N2/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3/p+2/t37-,38-,39-,40-,41+,42+/m0/s1	C42H66N2				formula	C42H66N2
chebi:27753		chebi:638	chebi:19058		1-methoxyphenanthrene		methyl 1-phenanthryl ether	208.25518	InChI=1S/C15H12O/c1-16-15-8-4-7-13-12-6-3-2-5-11(12)9-10-14(13)15/h2-10H,1H3	1-methoxyphenanthrene	COc1cccc2c1ccc1ccccc21	C15H12O	1-Methoxyphenanthrene	ONMKCYMMGBIVPT-UHFFFAOYSA-N				beilstein	1956592;	;cas	834-99-1;	;kegg	C11433;	;formula	C15H12O;	;um-bbd_compid	c0451
chebi:105655				4-fluoro-N-[[2-(3-pyridinyl)-1-piperidinyl]-sulfanylidenemethyl]benzamide		InChI=1S/C18H18FN3OS/c19-15-8-6-13(7-9-15)17(23)21-18(24)22-11-2-1-5-16(22)14-4-3-10-20-12-14/h3-4,6-10,12,16H,1-2,5,11H2,(H,21,23,24)	OPBIMMOKSSEPPP-UHFFFAOYSA-N	C1CCN(C(C1)C2=CN=CC=C2)C(=S)NC(=O)C3=CC=C(C=C3)F	C18H18FN3OS	343.420				lincs	LSM-17018;	;formula	C18H18FN3OS
chebi:73505				Glu-Gly		E-G	L-Glu-Gly	alpha-glutamylglycine	alpha-L-Glu-Gly	204.18060	EG	C7H12N2O5	LSPKYLAFTPBWIL-BYPYZUCNSA-N	N[C@@H](CCC(O)=O)C(=O)NCC(O)=O	InChI=1S/C7H12N2O5/c8-4(1-2-5(10)11)7(14)9-3-6(12)13/h4H,1-3,8H2,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1	L-alpha-glutamylglycine	glutamylglycine		chebi:46761	chebi:16015		hmdb	HMDB28819;	;reaxys	1727354;	;formula	C7H12N2O5
chebi:107186				4-[(1-naphthalenylamino)-oxomethyl]benzene-1,3-dicarboxylic acid		InChI=1S/C19H13NO5/c21-17(14-9-8-12(18(22)23)10-15(14)19(24)25)20-16-7-3-5-11-4-1-2-6-13(11)16/h1-10H,(H,20,21)(H,22,23)(H,24,25)	335.311	C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=C(C=C(C=C3)C(=O)O)C(=O)O	C19H13NO5	MXKJSOMQCBHQQL-UHFFFAOYSA-N		chebi:19643		lincs	LSM-18540;	;formula	C19H13NO5
chebi:17964		chebi:26142		pipecolic acid		C6H11NO2	piperidine-2-carboxylic acid	HXEACLLIILLPRG-UHFFFAOYSA-N	pipecolinic acid	OC(=O)C1CCCCN1	129.15700	InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)	homoproline	2-piperidinecarboxylic acid		chebi:26148		wikipedia	Pipecolic_acid;	;cas	535-75-1;	;hmdb	HMDB00070;	;gmelin	68953;	;formula	C6H11NO2;	;beilstein	112883	81095;	;ymdb	YMDB01675;	;pmid	22770225;	;ecmdb	ECMDB21385;	;reaxys	81095
chebi:65701				Cuscuta propenamide 2		(2E)-N-[2-(4-butylphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide	QHMUIOCUPBCVFT-ACCUITESSA-N	C22H27NO3	353.45470	7'-(4'-hydroxy,3'-methoxyphenyl)-N-[(4-butylphenyl)ethyl]propenamide	CCCCc1ccc(CCNC(=O)\\C=C\\c2ccc(O)c(OC)c2)cc1	InChI=1S/C22H27NO3/c1-3-4-5-17-6-8-18(9-7-17)14-15-23-22(25)13-11-19-10-12-20(24)21(16-19)26-2/h6-13,16,24H,3-5,14-15H2,1-2H3,(H,23,25)/b13-11+		chebi:51751	chebi:25235		pmid	11824569;	;formula	C22H27NO3;	;reaxys	9151874
chebi:118676				N-[2-[(2S,5S,6S)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide		C20H23F2N5O4	C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)C2=NC=CN=C2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	InChI=1S/C20H23F2N5O4/c21-12-1-3-14(22)16(9-12)27-20(30)26-15-4-2-13(31-18(15)11-28)5-6-25-19(29)17-10-23-7-8-24-17/h1,3,7-10,13,15,18,28H,2,4-6,11H2,(H,25,29)(H2,26,27,30)/t13-,15-,18+/m0/s1	435.425	AWOFXEOJWLHGJO-DHSIGJKJSA-N				lincs	LSM-30125;	;formula	C20H23F2N5O4
chebi:77640				apiin(1-)		LXMDJNZIPXDDPK-YRCFQSNFSA-M	InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-29,31-35H,8-10H2/p-1/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1	C26H27O14	563.48470	OC[C@H]1O[C@@H](Oc2cc3oc(cc([O-])c3c(=O)c2)-c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O	7-O-(beta-D-apiofuranosyl-1,2-beta-D-glucosyl)-5,7,4'-trihydroxyflavone				formula	C26H27O14
chebi:94470				(6R,7R)-7-[[2-(2-amino-4-thiazolyl)-2-hydroxyimino-1-oxoethyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		C14H13N5O5S2	C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O	InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/t8-,12-/m1/s1	RTXOFQZKPXMALH-PRHODGIISA-N	395.416		chebi:23066		lincs	LSM-5216;	;formula	C14H13N5O5S2
chebi:105009				2-[4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-2-methoxyphenoxy]acetic acid		C24H22N2O4	402.443	COC1=C(C=CC(=C1)C2CC(=NN2C3=CC=CC=C3)C4=CC=CC=C4)OCC(=O)O	BPERWKHCZSFQRP-UHFFFAOYSA-N	InChI=1S/C24H22N2O4/c1-29-23-14-18(12-13-22(23)30-16-24(27)28)21-15-20(17-8-4-2-5-9-17)25-26(21)19-10-6-3-7-11-19/h2-14,21H,15-16H2,1H3,(H,27,28)		chebi:25384		lincs	LSM-16372;	;formula	C24H22N2O4
chebi:89473				Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol)		IYHMGJWXHMMQEK-UHFFFAOYSA-N	204.352	C=1(C(=CC(=CC1C)C)C)C(C)CC(C)C	1,3,5-trimethyl-2-(4-methylpentan-2-yl)benzene	InChI=1S/C15H24/c1-10(2)7-12(4)15-13(5)8-11(3)9-14(15)6/h8-10,12H,7H2,1-6H3	C15H24				hmdb	HMDB59689;	;pmid	24023812;	;formula	C15H24
chebi:93339				2-(1-oxooctadeca-9,12-dienylamino)acetic acid		InChI=1S/C20H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,21,22)(H,23,24)	337.498	C20H35NO3	YCRHZEHWEYAHCO-UHFFFAOYSA-N	CCCCCC=CCC=CCCCCCCCC(=O)NCC(=O)O		chebi:51569		lincs	LSM-3704;	;formula	C20H35NO3
chebi:113280				(8S,9R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C23H41N5O3	InChI=1S/C23H41N5O3/c1-18-13-27(19(2)16-29)23(30)10-7-11-28-21(12-24-25-28)17-31-22(18)15-26(3)14-20-8-5-4-6-9-20/h12,18-20,22,29H,4-11,13-17H2,1-3H3/t18-,19-,22-/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3CCCCC3)[C@@H](C)CO	435.604	OPQMCYKWZYLZJV-IPJJNNNSSA-N		chebi:24995		lincs	LSM-24691;	;formula	C23H41N5O3
chebi:50768				N,N-dihydroxytrihomomethionine		2-(dihydroxyamino)-7-(methylsulfanyl)heptanoic acid	CSCCCCCC(N(O)O)C(O)=O	InChI=1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)	C8H17NO4S	223.29092	PBLLFERESQOVTJ-UHFFFAOYSA-N		chebi:50766		formula	C8H17NO4S
chebi:122601				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		BVSUEIBBWDYHCK-IIYDPXPESA-N	399.507	C18H29N3O5S	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C18H29N3O5S/c1-12-9-19-13(2)11-26-16-7-6-14(20-27(5,23)24)8-15(16)18(22)21(3)10-17(12)25-4/h6-8,12-13,17,19-20H,9-11H2,1-5H3/t12-,13+,17-/m1/s1		chebi:24995		lincs	LSM-34044;	;formula	C18H29N3O5S
chebi:17289		chebi:30656	chebi:11522	chebi:19468	chebi:1017		homoserine lactone		Hsl	HSL	homoserine lactone	InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2	3-amino-4,5-dihydrofuran-2(3H)-one	101.10392	QJPWUUJVYOJNMH-UHFFFAOYSA-N	NC1CCOC1=O	HSLs	alpha-amino-gamma-butyrolactone	2-Aminobutan-4-olide	Homoserine lactone	C4H7NO2		chebi:22950		beilstein	80584;	;kegg	C02926;	;formula	101.10392	C4H7NO2;	;cas	1192-20-7;	;metacyc	HOMOSERINE-LACTONE;	;drugbank	DB02624;	;pmid	7545940;	;reaxys	80584
chebi:99180				(3R,6aS,8R,10aS)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		490.550	C24H34N4O7	CN1CCN(CC1)C(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)NC4=CC5=C(C=C4)OCO5)O	QICYWJCDSALLPT-NXWNEQKCSA-N	InChI=1S/C24H34N4O7/c1-26-6-8-27(9-7-26)23(30)11-18-3-4-19-22(35-18)14-32-13-17(29)12-28(19)24(31)25-16-2-5-20-21(10-16)34-15-33-20/h2,5,10,17-19,22,29H,3-4,6-9,11-15H2,1H3,(H,25,31)/t17-,18-,19+,22-/m1/s1				lincs	LSM-10559;	;formula	C24H34N4O7
chebi:73384				Ala-Val-Asp-Pro		400.42680	L-Ala-L-Val-L-Asp-L-Pro	CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(O)=O	L-alanyl-L-valyl-L-alpha-aspartyl-L-proline	A-V-D-P	InChI=1S/C17H28N4O7/c1-8(2)13(20-14(24)9(3)18)15(25)19-10(7-12(22)23)16(26)21-6-4-5-11(21)17(27)28/h8-11,13H,4-7,18H2,1-3H3,(H,19,25)(H,20,24)(H,22,23)(H,27,28)/t9-,10-,11-,13-/m0/s1	OAIGZYFGCNNVIE-ZPFDUUQYSA-N	C17H28N4O7	AVDP		chebi:48030		formula	C17H28N4O7
chebi:85696				diacylglycerol 35:2		diacylglycerol (35:2)	DG(35:2)	C3H5O3R3	[*]OCC(CO[*])O[*]	89.07000		chebi:18035		formula	C3H5O3R3
chebi:83619				(S)-mandipropamid		KWLVWJPJKJMCSH-QFIPXVFZSA-N	COc1cc(CCNC(=O)[C@@H](OCC#C)c2ccc(Cl)cc2)ccc1OCC#C	C23H22ClNO4	(2S)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)acetamide	411.87800	InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)/t22-/m0/s1		chebi:83617		pmid	24243861;	;formula	C23H22ClNO4
chebi:63744				N-[5-(p-nitrobenzyloxy)-5-oxopentanoyl]glycine		N-[5-(4-nitrobenzyloxy)-5-oxopentanoyl]glycine	N-{5-[(4-nitrobenzyl)oxy]-5-oxopentanoyl}glycine	nB-E	OC(=O)CNC(=O)CCCC(=O)OCc1ccc(cc1)[N+]([O-])=O	324.28600	4-nitrobenzyl 5-[(carboxymethyl)amino]-5-oxopentanoate	FZUOVOYKVXSJJG-UHFFFAOYSA-N	C14H16N2O7	InChI=1S/C14H16N2O7/c17-12(15-8-13(18)19)2-1-3-14(20)23-9-10-4-6-11(7-5-10)16(21)22/h4-7H,1-3,8-9H2,(H,15,17)(H,18,19)		chebi:33308		pmid	9826512;	;formula	C14H16N2O7
chebi:94589				1-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone		InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16+,17+,18-,19+,20-,21+/m0/s1	C21H32O2	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	316.478	ORNBQBCIOKFOEO-QSXYEBRMSA-N				lincs	LSM-5489;	;formula	C21H32O2
chebi:120286				N-[2-[(2R,5S,6S)-5-[[cyclobutyl(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide		362.424	C18H26N4O4	DHOFHCIZNIPSHR-IJEWVQPXSA-N	InChI=1S/C18H26N4O4/c23-11-16-14(22-17(24)12-2-1-3-12)5-4-13(26-16)6-7-21-18(25)15-10-19-8-9-20-15/h8-10,12-14,16,23H,1-7,11H2,(H,21,25)(H,22,24)/t13-,14+,16-/m1/s1	C1CC(C1)C(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)C3=NC=CN=C3				lincs	LSM-31729;	;formula	C18H26N4O4
chebi:60375				alpha-Kdo-(2->8)-alpha-7-O-Me-Kdo		URILQKUPXBTKEH-PZTVSPKNSA-N	InChI=1S/C17H28O15/c1-29-9(13-11(23)6(19)2-16(28,31-13)14(24)25)5-30-17(15(26)27)3-7(20)10(22)12(32-17)8(21)4-18/h6-13,18-23,28H,2-5H2,1H3,(H,24,25)(H,26,27)/t6-,7-,8-,9-,10-,11-,12-,13-,16-,17-/m1/s1	3-deoxy-8-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-7-O-methyl-alpha-D-manno-oct-2-ulopyranosonic acid	alpha-D-Kdo-(2->8)-alpha-D-7-O-Me-Kdo	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosonic acid	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](OC)[C@@]1([H])O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO	472.39520	C17H28O15				pmid	19665108	19767317;	;formula	C17H28O15
chebi:74113				1-epi-tatridin B		(3aS,4R,5E,9S,11aS)-4,9-dihydroxy-6-methyl-3,10-bis(methylene)-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-2(3H)-one	tanachin	264.31690	KNEQPJSDSYNUHP-YWKGGISCSA-N	InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6+/t11-,12+,13-,14-/m0/s1	C15H20O4	1alpha-hydroxy-1-desoxotamirin	[H][C@]12CC(=C)[C@@H](O)CC\\C(C)=C\\[C@@H](O)[C@]1([H])C(=C)C(=O)O2		chebi:37581		reaxys	3555710;	;formula	C15H20O4
chebi:63544				(7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA		InChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4-7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1	LVXQCHCSSLFKLO-KPOVBLHLSA-N	C43H70N7O17P3S	docosatetraenoyl-CoA	all-cis-7,10,13,16-docosatetraenoyl-CoA	22:4(n-6)	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	CoA(22:4(7Z,10Z,13Z,16Z))	7Z,10Z,13Z,16Z-docosatetraenoyl-CoA	1082.03900		chebi:33184	chebi:51006		formula	C43H70N7O17P3S;	;lipid_maps_instance	LMFA07050040
chebi:107922				7-methoxy-3,5-dimethyl-2-thiazolo[4,5-d]pyrimidinethione		C8H9N3OS2	227.309	InChI=1S/C8H9N3OS2/c1-4-9-6-5(7(10-4)12-3)14-8(13)11(6)2/h1-3H3	XENJZEYRDHAGQT-UHFFFAOYSA-N	CC1=NC2=C(C(=N1)OC)SC(=S)N2C		chebi:35618		lincs	LSM-19299;	;formula	C8H9N3OS2
chebi:35739				pentetic acid		DTPA	[[(carboxymethyl)imino]bis(1,2-ethanediylnitrilo)tetraacetic acid]	OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O	Complexon V	pentacarboxymethyldiethylenetriamine	QPCDCPDFJACHGM-UHFFFAOYSA-N	pentetic acid	N,N-bis[2-[bis(carboxymethyl)amino]ethyl]glycine	InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)	Titriplex V	diethylenetriamine-N,N,N',N'',N''-pentaacetic acid	1,1,4,7,7-diethylenetriaminepentaacetic acid	2,2',2'',2''',2''''-(ethane-1,2-diylnitrilo)pentaacetic acid	diethylenetriaminepentacetic acid	N,N,N',N'',N''-diethylenetriaminepentaacetic acid	C14H23N3O10	393.34664	N,N-bis{2-[bis(carboxymethyl)amino]ethyl}glycine	diethylenetriaminepentaacetic acid	H5dtpa		chebi:35743		wikipedia	Pentetate;	;beilstein	1810219;	;lincs	LSM-5524;	;formula	C14H23N3O10;	;gmelin	41509;	;cas	67-43-6
chebi:130523				N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylbenzenesulfonamide		CC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(C)S(=O)(=O)C3=CC=CC=C3	388.482	LPUDRZQFDFCAPE-UFYCRDLUSA-N	InChI=1S/C20H24N2O4S/c1-15(24)22-18(20(19(22)14-23)16-9-5-3-6-10-16)13-21(2)27(25,26)17-11-7-4-8-12-17/h3-12,18-20,23H,13-14H2,1-2H3/t18-,19-,20-/m0/s1	C20H24N2O4S				lincs	LSM-42072;	;formula	C20H24N2O4S
chebi:92466				7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-5-heptenoic acid		C20H32O5	XEYBRNLFEZDVAW-DODZYUBVSA-N	CCCCC[C@@H](C=C[C@H]1[C@@H](CC(=O)[C@@H]1CC=CCCCC(=O)O)O)O	352.466	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/t15-,16+,17+,19+/m0/s1		chebi:26347		lincs	LSM-2581;	;formula	C20H32O5
chebi:76119				bumadizone		C19H22N2O3	2-[(1,2-diphenylhydrazino)carbonyl]hexanoic acid	326.38960	bumadizonum	n-Butylmalonic acid N,N'-diphenylhydrazide	Butylmalonic acid mono(1,2-diphenylhydrazide)	Bumadizon	FLWFHHFTIRLFPV-UHFFFAOYSA-N	bumadizone	InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)	CCCCC(C(O)=O)C(=O)N(Nc1ccccc1)c1ccccc1	bumadizona	bumazidone		chebi:35363	chebi:25384		wikipedia	Bumadizone;	;kegg	D07264;	;formula	C19H22N2O3;	;cas	3583-64-0;	;patent	WO2006124753	US2005249806;	;pmid	6894379	2751413	22222555	6894380	331502;	;reaxys	696638
chebi:63786				beta-D-Glc-(1->6)-beta-D-Glc-(1->3')-1,2-diacylglycerol		Glcbeta1-6Glcbeta1-3'DG	3-{[beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl]oxy}propane-1,2-diyl dialkanoate	1,2-diacyl-3-[beta-D-glucosyl-(1->6)-beta-D-glucosyl]-glycerol	beta-D-Glc-(1->6)-beta-D-Glc-(1->3')-DG	beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->3')-1,2-diacylglycerol	3-[beta-D-glucosyl-(1->6)-beta-D-glucosyl]-1,2-diacylglycerol	C17H26O15R2	3-{[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}propane-1,2-diyl dialkanoate				pmid	21784785	22638862;	;formula	C17H26O15R2
chebi:58371				2-dehydro-3-deoxy-L-rhamnonate		2-dehydro-3-deoxy-L-rhamnonate	C[C@H](O)[C@H](O)CC(=O)C([O-])=O	2-dehydro-3-deoxy-L-rhamnonate anion	InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4+/m0/s1	161.13270	2-dehydro-3-deoxy-L-rhamnonate(1-)	C6H9O5	FRIWJYNKZPJVRL-IUYQGCFVSA-M	3,6-dideoxy-L-erythro-hex-2-ulosonate		chebi:33721		formula	C6H9O5
chebi:72622				papulacandin C		CC[C@H](C)CC\\C=C\\C=C(/C)[C@@H](O)C\\C=C\\C=C\\C(=O)O[C@@H]1[C@@H](O)[C@@]2(OCc3cc(O)cc(O)c23)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)\\C=C\\C=C\\C=C\\C(O)CC)[C@H](O)[C@H](O)[C@H]1O	UJLFRJFJTPPIOK-JPWNLYTBSA-N	InChI=1S/C47H64O17/c1-5-28(3)17-11-9-12-18-29(4)33(51)20-14-10-16-22-38(54)62-44-43(35(25-48)64-47(45(44)58)39-30(26-60-47)23-32(50)24-34(39)52)63-46-42(57)41(56)40(55)36(61-46)27-59-37(53)21-15-8-7-13-19-31(49)6-2/h7-10,12-16,18-19,21-24,28,31,33,35-36,40-46,48-52,55-58H,5-6,11,17,20,25-27H2,1-4H3/b8-7+,12-9+,14-10+,19-13+,21-15+,22-16+,29-18+/t28-,31?,33-,35+,36+,40-,41-,42+,43+,44-,45+,46-,47-/m0/s1	(1S,3'R,4'R,5'R,6'R)-3',5,7-trihydroxy-5'-({6-O-[(2E,4E,6E)-8-hydroxydeca-2,4,6-trienoyl]-beta-D-galactopyranosyl}oxy)-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yl (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate	C47H64O17	901.00090	papulacandin-C		chebi:72596		pmid	20711516	7440418;	;formula	C47H64O17
chebi:105657				N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(2,5-dioxo-1-pyrrolidinyl)acetamide		335.380	InChI=1S/C15H17N3O4S/c1-15(2)5-8-13(9(19)6-15)23-14(16-8)17-10(20)7-18-11(21)3-4-12(18)22/h3-7H2,1-2H3,(H,16,17,20)	CC1(CC2=C(C(=O)C1)SC(=N2)NC(=O)CN3C(=O)CCC3=O)C	MDZYJSPZSKETNW-UHFFFAOYSA-N	C15H17N3O4S				lincs	LSM-17020;	;formula	C15H17N3O4S
chebi:82641				gepinacin		2-(3-isobutoxyphenoxy)-N-(4-methoxyphenyl)acetamide	C19H23NO4	329.39020	InChI=1S/C19H23NO4/c1-14(2)12-23-17-5-4-6-18(11-17)24-13-19(21)20-15-7-9-16(22-3)10-8-15/h4-11,14H,12-13H2,1-3H3,(H,20,21)	JNQHDEHVHXLCAL-UHFFFAOYSA-N	COc1ccc(NC(=O)COc2cccc(OCC(C)C)c2)cc1		chebi:35618	chebi:29347		patent	WO2013192517;	;pmid	22724584;	;formula	C19H23NO4
chebi:101263				LSM-12630		InChI=1S/C26H25FN2O5/c1-34-17-7-4-6-15(11-17)18-9-10-21-24-23(26(32)33)19(14-30)22(13-29(21)25(18)31)28(24)12-16-5-2-3-8-20(16)27/h2-11,19,22-24,30H,12-14H2,1H3,(H,32,33)/t19-,22-,23+,24+/m1/s1	C26H25FN2O5	464.486	COC1=CC=CC(=C1)C2=CC=C3[C@H]4[C@H]([C@@H]([C@H](N4CC5=CC=CC=C5F)CN3C2=O)CO)C(=O)O	MDNKBVDDURCBLA-JFTIXFDTSA-N				lincs	LSM-12630;	;formula	C26H25FN2O5
chebi:100666				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		COC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5CC5	InChI=1S/C25H30N2O7S/c1-32-17-5-7-19(8-6-17)35(30,31)27-16-4-9-22-20(10-16)21-11-18(33-23(14-28)25(21)34-22)12-24(29)26-13-15-2-3-15/h4-10,15,18,21,23,25,27-28H,2-3,11-14H2,1H3,(H,26,29)/t18-,21-,23+,25+/m0/s1	C25H30N2O7S	UYFCGOQSYKFWAJ-FJSLEZNWSA-N	502.582		chebi:35358		lincs	LSM-12040;	;formula	C25H30N2O7S
chebi:78552				ribonucleoside 2'-monophosphate(2-)		C5H8O7PR	a nucleoside 2'-phosphate	OC[C@H]1O[C@@H]([*])[C@H](OP([O-])([O-])=O)[C@@H]1O				metacyc	2-Prime-Ribonucleoside-Monophosphates;	;formula	C5H8O7PR
chebi:68344				beta-(4-hydroxyphenyl)ethyl-3-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1->2)]-beta-D-glucopyranoside		InChI=1S/C28H34O14/c29-12-20-22(35)23(41-21(34)8-4-16-3-7-18(32)19(33)11-16)24(42-27-25(36)28(37,13-30)14-39-27)26(40-20)38-10-9-15-1-5-17(31)6-2-15/h1-8,11,20,22-27,29-33,35-37H,9-10,12-14H2/b8-4+/t20-,22-,23+,24-,25+,26-,27+,28-/m1/s1	594.56120	RHQIZJFLMIOHRF-QNQOXIBFSA-N	C28H34O14	[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@H]1[C@H](OCCc2ccc(O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)\\C=C\\c1ccc(O)c(O)c1		chebi:24689		pmid	21261296;	;formula	C28H34O14
chebi:111561				1-(1,3-benzodioxol-5-yl)-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		470.519	InChI=1S/C24H30N4O6/c1-14-11-28(15(2)12-29)23(30)17-5-4-6-18(22(17)34-21(14)10-25-3)27-24(31)26-16-7-8-19-20(9-16)33-13-32-19/h4-9,14-15,21,25,29H,10-13H2,1-3H3,(H2,26,27,31)/t14-,15-,21-/m0/s1	C24H30N4O6	LUEPMRNQGZCFGP-GXZWQRSESA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CNC)[C@@H](C)CO				lincs	LSM-22975;	;formula	C24H30N4O6
chebi:109408				LSM-20806		XSAAZZOKFFSLBT-UHFFFAOYSA-N	C20H18N4O3	CC1=CC(=C(C=C1)OC)NC(=O)C2=CC3=C(N2C)N=C4C=CC=CN4C3=O	InChI=1S/C20H18N4O3/c1-12-7-8-16(27-3)14(10-12)21-19(25)15-11-13-18(23(15)2)22-17-6-4-5-9-24(17)20(13)26/h4-11H,1-3H3,(H,21,25)	362.383				lincs	LSM-20806;	;formula	C20H18N4O3
chebi:92346				4-[[(4-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)thio]methyl]benzoic acid		C15H14N2O3S	C1CC2=C(C1)NC(=NC2=O)SCC3=CC=C(C=C3)C(=O)O	302.350	InChI=1S/C15H14N2O3S/c18-13-11-2-1-3-12(11)16-15(17-13)21-8-9-4-6-10(7-5-9)14(19)20/h4-7H,1-3,8H2,(H,19,20)(H,16,17,18)	UFCNXRFIGHNKSK-UHFFFAOYSA-N		chebi:22723		lincs	LSM-2423;	;formula	C15H14N2O3S
chebi:123754				4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CNC	QBUCHBBMZJBUJI-XQQXVUDOSA-N	InChI=1S/C26H40F3N3O5/c1-17-15-32(18(2)16-33)25(35)21-13-20(31-24(34)10-11-26(27,28)29)8-9-22(21)37-19(3)7-5-6-12-36-23(17)14-30-4/h8-9,13,17-19,23,30,33H,5-7,10-12,14-16H2,1-4H3,(H,31,34)/t17-,18+,19+,23+/m1/s1	C26H40F3N3O5	531.609		chebi:24995		lincs	LSM-35196;	;formula	C26H40F3N3O5
chebi:89807				DG(22:4(7Z,10Z,13Z,16Z)/18:3(6Z,9Z,12Z)/0:0)		1-Adrenoyl-2-g-linolenoyl-sn-glycerol	C43H70O5	DAG(40:7)	C([C@@](COC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	Diacylglycerol	Diglyceride	DG(22:4/18:3)	DAG(22:4/18:3)	Diacylglycerol(22:4n6/18:3n6)	Diacylglycerol(40:7)	ICNDZMSZWNYUNY-OQBVMXLYSA-N	DG(40:7)	1-Adrenoyl-2-gamma-linolenoyl-sn-glycerol	DAG(22:4w6/18:3w6)	DAG(22:4n6/18:3n6)	(2S)-3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate	DG(22:4w6/18:3w6)	667.015	InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,25,27-28,30,41,44H,3-10,15-16,20,24,26,29,31-40H2,1-2H3/b13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,30-28-/t41-/m0/s1	Diacylglycerol(22:4/18:3)	Diacylglycerol(22:4w6/18:3w6)	DG(22:4n6/18:3n6)		chebi:18035		hmdb	HMDB07684;	;pmid	20671299;	;formula	C43H70O5
chebi:36547				pimarane		GZHFBZCDMVGRTI-HROONELDSA-N	[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@@](C)(CC)C2	276.49984	InChI=1S/C20H36/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h15-17H,6-14H2,1-5H3/t15-,16-,17-,19+,20+/m0/s1	C20H36	pimarane				beilstein	2206363;	;formula	C20H36
chebi:118538				1-(4-chlorophenyl)-3-[2-[(2S,5S,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]urea		InChI=1S/C21H25ClFN3O5S/c22-14-1-5-16(6-2-14)25-21(28)24-12-11-17-7-10-19(20(13-27)31-17)26-32(29,30)18-8-3-15(23)4-9-18/h1-6,8-9,17,19-20,26-27H,7,10-13H2,(H2,24,25,28)/t17-,19-,20-/m0/s1	SOXWEHYVEMBZTM-IHPCNDPISA-N	C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)NC2=CC=C(C=C2)Cl)CO)NS(=O)(=O)C3=CC=C(C=C3)F	485.959	C21H25ClFN3O5S				lincs	LSM-29987;	;formula	C21H25ClFN3O5S
chebi:81445				Istamycin C0		InChI=1S/C16H34N4O4/c1-4-20-8-9-5-6-10(17)16(23-9)24-15-11(18)7-12(22-3)13(19-2)14(15)21/h9-16,19-21H,4-8,17-18H2,1-3H3/t9-,10+,11-,12-,13+,14+,15+,16+/m0/s1	346.46560	CCNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@H](OC)[C@@H](NC)[C@H]2O)O1	C16H34N4O4	MBIKACINXASGTE-PFCCBWJBSA-N				kegg	C17994;	;formula	C16H34N4O4
chebi:69761				Mayteine		C43H49NO18	[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]1OC(C)=O)[C@@]2(C)O	InChI=1S/C43H49NO18/c1-20-21(2)37(50)60-34-32(57-24(5)47)36(61-38(51)27-14-11-10-12-15-27)42(19-54-22(3)45)35(59-26(7)49)31(56-23(4)46)29-33(58-25(6)48)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3/t20-,21-,29+,31+,32-,33+,34-,35+,36-,40-,41-,42-,43-/m0/s1	(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0[1,20].0[3,23].0[7,12]]pentacosa-7,9,11-trien-19-yl benzoate	867.84510	PPRQMPUDIUVHQX-HHGVMSQESA-N		chebi:37668		cas	104736-05-2;	;pmid	21634414;	;formula	C43H49NO18
chebi:100550				1-[(2R,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-1-[(2R)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea		JTIGHJUHEGWKGG-SEPYTNNBSA-N	517.533	C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@@H](CN(C)CC2=C(C=CC(=C2)F)F)OC	InChI=1S/C25H32F5N3O3/c1-16(23(36-4)14-32(3)13-18-11-20(26)7-10-22(18)27)12-33(17(2)15-34)24(35)31-21-8-5-19(6-9-21)25(28,29)30/h5-11,16-17,23,34H,12-15H2,1-4H3,(H,31,35)/t16-,17-,23-/m1/s1	C25H32F5N3O3				lincs	LSM-11924;	;formula	C25H32F5N3O3
chebi:86934				S b S r S acetate		InChI=1S/C41H48O17/c1-20(42)52-19-35(38(55-21(2)43)26-15-31(48-7)40(57-23(4)45)32(16-26)49-8)58-41-33(50-9)13-25(14-34(41)51-10)37-28-18-53-36(27(28)17-54-37)24-11-29(46-5)39(56-22(3)44)30(12-24)47-6/h11-16,27-28,35-38H,17-19H2,1-10H3	812.2891500759999	CC(=O)OCC(C(C1=CC(=C(C(=C1)OC)OC(C)=O)OC)OC(C)=O)OC2=C(C=C(C=C2OC)C3C4COC(C5=CC(=C(C(=C5)OC)OC(C)=O)OC)C4CO3)OC	ONHQSYOGMLLGMS-UHFFFAOYSA-N	C41H48O17				formula	C41H48O17
chebi:77552				(2E,9E)-octadecadienoyl-CoA(4-)		REOYMONHGHULEY-RTEUONABSA-J	CCCCCCCC\\C=C\\CCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,18-19,26-28,32-34,38,49-50H,4-10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b12-11+,19-18+/t28-,32-,33-,34+,38-/m1/s1	(2E,9E)-octadecadienoyl coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E,9E)-octadeca-2,9-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	C39H62N7O17P3S	1025.93500	(2E,9E)-octadecadienoyl-CoA		chebi:77330	chebi:58856		pmid	16020546;	;formula	C39H62N7O17P3S
chebi:17924		chebi:45559	chebi:13020	chebi:12954	chebi:4246	chebi:21091		D-glucitol		C6H14O6	FBPFZTCFMRRESA-JGWLITMVSA-N	(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol	D-SORBITOL	D-glucitol	OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	Glc-ol	L-Gulitol	G-ol	D-Sorbit	D-sorbitol	InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1	D-(-)-sorbitol	E 420	D-Sorbitol	182.17176	E420	E-420	(-)-sorbitol	D-Glucitol		chebi:30911		wikipedia	Sorbitol;	;pdbechem	SOR;	;kegg	C00794	D00096;	;formula	C6H14O6;	;beilstein	1721899	4656395;	;knapsack	C00001173;	;reaxys	1721899;	;cas	50-70-4;	;hmdb	HMDB00247;	;gmelin	83162;	;drugbank	DB01638;	;pmid	19695255	22878210	16901854	23683321	25568069	22735334	19443021	17979222	17336832
chebi:99286				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		JDHDHCLBKAEOSQ-GUBFDYSESA-N	COCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F	523.502	InChI=1S/C25H28F3N3O6/c1-35-9-8-29-22(33)12-17-11-19-18-10-16(6-7-20(18)37-23(19)21(13-32)36-17)31-24(34)30-15-4-2-14(3-5-15)25(26,27)28/h2-7,10,17,19,21,23,32H,8-9,11-13H2,1H3,(H,29,33)(H2,30,31,34)/t17-,19+,21-,23-/m1/s1	C25H28F3N3O6				lincs	LSM-10665;	;formula	C25H28F3N3O6
chebi:121076				N-[4-[2-(2-ethyl-1-oxobutyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide		DFHGKXFEASXWGT-UHFFFAOYSA-N	413.535	InChI=1S/C22H27N3O3S/c1-4-16(5-2)22(26)25-21(18-9-7-6-8-10-18)15-20(23-25)17-11-13-19(14-12-17)24-29(3,27)28/h6-14,16,21,24H,4-5,15H2,1-3H3	C22H27N3O3S	CCC(CC)C(=O)N1C(CC(=N1)C2=CC=C(C=C2)NS(=O)(=O)C)C3=CC=CC=C3		chebi:35358		lincs	LSM-32519;	;formula	C22H27N3O3S
chebi:121948				2-cinnamylidene-7-[(dimethylamino)methyl]-6-hydroxy-3-benzofuranone		AJSXKTMPEQNQES-UHFFFAOYSA-N	CN(C)CC1=C(C=CC2=C1OC(=CC=CC3=CC=CC=C3)C2=O)O	321.371	InChI=1S/C20H19NO3/c1-21(2)13-16-17(22)12-11-15-19(23)18(24-20(15)16)10-6-9-14-7-4-3-5-8-14/h3-12,22H,13H2,1-2H3	C20H19NO3				lincs	LSM-33391;	;formula	C20H19NO3
chebi:91494				butanoic acid [2-hydroxy-2-oxo-6-[6-(1-oxobutylamino)-9-purinyl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-yl] ester		C18H24N5O8P	CJGYSWNGNKCJSB-UHFFFAOYSA-N	469.386	InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)	CCCC(=O)NC1=NC=NC2=C1N=CN2C3C(C4C(O3)COP(=O)(O4)O)OC(=O)CCC		chebi:19834		lincs	LSM-1265;	;formula	C18H24N5O8P
chebi:80781				Pahutoxin		[Cl-].CCCCCCCCCCCCC[C@@H](CC(=O)OCC[N+](C)(C)C)OC(C)=O	436.06900	C23H46ClNO4	NJEOXMPQOCEVAI-FTBISJDPSA-M	InChI=1S/C23H46NO4.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-22(28-21(2)25)20-23(26)27-19-18-24(3,4)5;/h22H,6-20H2,1-5H3;1H/q+1;/p-1/t22-;/m0./s1				cas	27742-14-9;	;kegg	C16889;	;formula	C23H46ClNO4
chebi:58303				1-palmitoylglycerone 3-phosphate(2-)		2-oxo-3-(palmitoyloxy)propyl phosphate	hexadecanoyl dihydroxyacetone phosphate	1-hexadecanoylglycerone 3-phosphate	MLWXSIMRTQAWHY-UHFFFAOYSA-L	InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)/p-2	palmitoyl dihydroxyacetone phosphate	palmitoyl dihydroxyacetone phosphate(2-)	1-palmitoylglycerone 3-phosphate dianion	1-palmitoylglycerone 3-phosphate	C19H35O7P	hexadecanoyl dihydroxyacetone phosphate(2-)	2-oxo-3-(hexadecanoyloxy)propyl phosphate	406.45080	CCCCCCCCCCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O		chebi:57534		formula	C19H35O7P
chebi:30708				molybdenum hexafluoride		F[Mo](F)(F)(F)(F)F	RLCOZMCCEKDUPY-UHFFFAOYSA-H	F6Mo	[MoF6]	molybdenum(VI) fluoride	molybdenum hexafluoride	hexafluoromolybdenum	InChI=1S/6FH.Mo/h6*1H;/q;;;;;;+6/p-6	209.93042	molybdenum(6+) fluoride	MoF6				cas	7783-77-9;	;gmelin	2674;	;molbase	202;	;formula	F6Mo
chebi:34077				1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-cytidine 5'-diphosphate		FPQIENQTTUVFMM-DHTCHAQCSA-N	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	C46H83N3O15P2	1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-cytidine-5'-diphosphate	InChI=1S/C46H83N3O15P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(51)62-38(35-59-41(50)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-60-65(55,56)64-66(57,58)61-37-39-43(52)44(53)45(63-39)49-34-33-40(47)48-46(49)54/h17-18,33-34,38-39,43-45,52-53H,3-16,19-32,35-37H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,54)/b18-17-/t38?,39-,43-,44-,45-/m1/s1	980.112		chebi:17962		kegg	C13892;	;formula	C46H83N3O15P2
chebi:103019				2-[(2R,4aR,12aR)-8-[[(3-methoxyanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-phenylethyl)acetamide		572.653	InChI=1S/C32H36N4O6/c1-36-27-13-12-25(19-30(37)33-16-15-21-7-4-3-5-8-21)42-29(27)20-41-28-14-11-23(18-26(28)31(36)38)35-32(39)34-22-9-6-10-24(17-22)40-2/h3-11,14,17-18,25,27,29H,12-13,15-16,19-20H2,1-2H3,(H,33,37)(H2,34,35,39)/t25-,27-,29+/m1/s1	UEIQSFPBDLFQGU-NLFWHDTNSA-N	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC(=CC=C4)OC)CC(=O)NCCC5=CC=CC=C5	C32H36N4O6				lincs	LSM-14365;	;formula	C32H36N4O6
chebi:14268				flavonol 3-O-glycoside		C21H15O8R5	flavonol 3-O-glycoside	OCC1OC(Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)C(O)C(O)C1O	flavonol 3-O-glycosides				formula	C21H15O8R5
chebi:60177				alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc		(Gal)3 (Glc)1 (GlcNAc)1	WVVRPVLKZHACNJ-YDYRXQQISA-N	InChI=1S/C32H55NO26/c1-7(39)33-13-17(43)24(56-31-23(49)27(16(42)10(4-36)53-31)59-30-21(47)18(44)14(40)8(2-34)52-30)12(6-38)55-29(13)58-26-15(41)9(3-35)54-32(22(26)48)57-25-11(5-37)51-28(50)20(46)19(25)45/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17-,18+,19-,20-,21-,22-,23-,24-,25-,26+,27+,28?,29+,30-,31+,32+/m1/s1	alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	869.77020	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O	alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp	gailiapenta	C32H55NO26				kegg	G12327;	;pmid	19913595	16442559	10096519;	;formula	C32H55NO26
chebi:58323				hydrogenobyrinate(6-)		C45H54N4O14	MYMATQFDUQLSCD-IPUCCYEASA-H	hydrogenobyrinate hexaanion	CC1=C2/[NH2+][C@@](C)([C@@H]3N=C(\\C(C)=C4/N=C(/C=C5\\N=C\\1[C@@](C)(CC([O-])=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O	874.92870	InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-6/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1		chebi:59140		formula	C45H54N4O14
chebi:52792				ATTO 465-2(1+)		3,6-diamino-10-(3-carboxypropyl)acridinium	C17H18N3O2	QPFZFJUTVZNUOZ-UHFFFAOYSA-O	296.34370	Nc1ccc2cc3ccc(N)cc3[n+](CCCC(O)=O)c2c1	InChI=1S/C17H17N3O2/c18-13-5-3-11-8-12-4-6-14(19)10-16(12)20(15(11)9-13)7-1-2-17(21)22/h3-6,8-10H,1-2,7H2,(H4,18,19,21,22)/p+1		chebi:25384		formula	C17H18N3O2
chebi:88445				PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0)		PS(40:6)	InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,42-43H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31-/t42-,43+/m1/s1	PSer(22:6w3/18:0)	1-Docosahexaenoyl-2-stearoyl-sn-glycero-3-phosphoserine	[H][C@](COP(OC[C@@](COC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N	PS(22:6w3/18:0)	Phosphatidylserine(22:6n3/18:0)	Phosphatidylserine(22:6/18:0)	PS(22:6/18:0)	PSer(22:6n3/18:0)	836.088	Phosphatidylserine(40:6)	PSer(22:6/18:0)	C46H78NO10P	PSer(40:6)	YZPDRIODLGOXPQ-VQXQEPRVSA-N	(2S)-2-amino-3-({[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid	PS(22:6n3/18:0)	Phosphatidylserine(22:6w3/18:0)		chebi:18303		hmdb	HMDB12444;	;pmid	20671299;	;formula	C46H78NO10P
chebi:104900				N'-(9-acridinyl)-2-hydroxybenzohydrazide		C20H15N3O2	InChI=1S/C20H15N3O2/c24-18-12-6-3-9-15(18)20(25)23-22-19-13-7-1-4-10-16(13)21-17-11-5-2-8-14(17)19/h1-12,24H,(H,21,22)(H,23,25)	C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NNC(=O)C4=CC=CC=C4O	329.353	NQYVRHPJMXWFED-UHFFFAOYSA-N				lincs	LSM-16263;	;formula	C20H15N3O2
chebi:90430				phosphatidylinositol(16:0/20:4)		C45H79O13P	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O	PI(16:0/20:4)	859.0747		chebi:16749		formula	C45H79O13P
chebi:57627				1D-myo-inositol 1,4,5,6-tetrakisphosphate(8-)		1D-myo-inositol 1,4,5,6-tetrakis(phosphate)	492.01200	InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m1/s1	1D-myo-inositol 1,4,5,6-tetrakisphosphate	1D-myo-inositol 1,4,5,6-tetrakisphosphate anion	C6H8O18P4	O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O	MRVYFOANPDTYBY-YORTWTKJSA-F	1D-myo-inositol 1,4,5,6-tetrakisphosphate octaanion				beilstein	6682109;	;formula	C6H8O18P4
chebi:71689				L-4-hydroxy-2-oxoglutaric acid		O[C@@H](CC(=O)C(O)=O)C(O)=O	InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/t2-/m0/s1	(S)-2-hydroxy-4-oxopentanedioic acid	WXSKVKPSMAHCSG-REOHCLBHSA-N	C5H6O6	(2S)-2-hydroxy-4-oxopentanedioic acid	162.09750		chebi:30923		formula	C5H6O6
chebi:62040				etiocholanolone hemisuccinate		ZXXJWQGLXHCSFH-YZGNVQHTSA-N	3alpha-hydroxy-5beta-androstan-17-one succinate	4-oxo-4-{[(3beta,5beta)-17-oxoandrostan-3-yl]oxy}butanoic acid	3alpha-hydroxy-5beta-androstan-17-one hemisuccinate	C23H34O5	3alpha-etiocholanolone hemisuccinate	390.51310	5beta-androsterone succinate	5beta-androsterone hemisuccinate	[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCC(O)=O	etiocholanolone succinate	4-[(epiandrosteron-3beta-yl)oxy]-4-oxobutanoic acid	InChI=1S/C23H34O5/c1-22-11-9-15(28-21(27)8-7-20(25)26)13-14(22)3-4-16-17-5-6-19(24)23(17,2)12-10-18(16)22/h14-18H,3-13H2,1-2H3,(H,25,26)/t14-,15+,16+,17+,18+,22+,23+/m1/s1	3alpha-etiocholanolone succinate		chebi:35915	chebi:36244	chebi:19168		pmid	8496956;	;formula	C23H34O5;	;reaxys	7365236
chebi:82027				Oxabetrinil		232.23530	InChI=1S/C12H12N2O3/c13-8-11(10-4-2-1-3-5-10)14-17-9-12-15-6-7-16-12/h1-5,12H,6-7,9H2/b14-11-	N#C\\C(c1ccccc1)=N\\OCC1OCCO1	C12H12N2O3	WFVUIONFJOAYPK-KAMYIIQDSA-N		chebi:18379		cas	74782-23-3;	;kegg	C18878;	;formula	C12H12N2O3
chebi:103219				2-[(2R,5R,6R)-5-amino-6-(hydroxymethyl)-2-oxanyl]acetic acid methyl ester		OCLDGUCQSRMFDC-PRJMDXOYSA-N	C9H17NO4	COC(=O)C[C@H]1CC[C@H]([C@@H](O1)CO)N	203.236	InChI=1S/C9H17NO4/c1-13-9(12)4-6-2-3-7(10)8(5-11)14-6/h6-8,11H,2-5,10H2,1H3/t6-,7-,8+/m1/s1				lincs	LSM-14563;	;formula	C9H17NO4
chebi:93280				benzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		C1=CC=C(C=C1)C(=O)OCC#CCSC2=NN=C(O2)C3=CC=CC4=CC=CC=C43	ZANDCCMLBMLTSB-UHFFFAOYSA-N	400.452	InChI=1S/C23H16N2O3S/c26-22(18-10-2-1-3-11-18)27-15-6-7-16-29-23-25-24-21(28-23)20-14-8-12-17-9-4-5-13-19(17)20/h1-5,8-14H,15-16H2	C23H16N2O3S				lincs	LSM-3631;	;formula	C23H16N2O3S
chebi:16318		chebi:12033	chebi:1912	chebi:20456	chebi:40103		4-nitrocatechol		InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H	C1(=CC=C(C=C1O)[N+]([O-])=O)O	155.108	4-nitrobenzene-1,2-diol	4-Nitrocatechol	XJNPNXSISMKQEX-UHFFFAOYSA-N	4-Nitropyrocatechol	1,2-Dihydroxy-4-nitrobenzene	C6H5NO4				um-bbd_compid	c0263;	;pdbechem	4NC;	;kegg	C02235;	;hmdb	HMDB02916;	;formula	C6H5NO4;	;cas	3316-09-4;	;drugbank	DB03407;	;reaxys	1867508;	;metacyc	CPD-158;	;pmid	14993710	8214571	8267647	20854995
chebi:60692				halo fatty acid		halogenated fatty acid	halogenated FA	halo fatty acids	halo FA	halogenated fatty acids		chebi:35366		pmid	13183268
chebi:82493				7-Methylpyrido[3,4-c]psoralen		Cc1c2occc2cc2c3ccncc3c(=O)oc12	251.23690	HUAHUHGFYQDAJK-UHFFFAOYSA-N	InChI=1S/C15H9NO3/c1-8-13-9(3-5-18-13)6-11-10-2-4-16-7-12(10)15(17)19-14(8)11/h2-7H,1H3	C15H9NO3				cas	85878-63-3;	;kegg	C19458;	;formula	C15H9NO3
chebi:66788				Pterocidin		406.51250	CC\\C=C\\C=C(/OC)C(O)C(C)CC(OC)\\C=C\\C=C\\C1OC(=O)C=CC1OC	C23H34O6	InChI=1S/C23H34O6/c1-6-7-8-13-21(28-5)23(25)17(2)16-18(26-3)11-9-10-12-20-19(27-4)14-15-22(24)29-20/h7-15,17-20,23,25H,6,16H2,1-5H3/b8-7+,11-9+,12-10+,21-13-	6-[(1E,3E,9Z,11E)-8-Hydroxy-5,9-dimethoxy-7-methyl-1,3,9,11-tetradecatetraen-1-yl]-5-methoxy-5,6-dihydro-2H-pyran-2-one	SCULYIZXJXVKHD-WGVNNLPSSA-N		chebi:2571		pmid	16724461;	;formula	C23H34O6
chebi:16616		chebi:11624	chebi:1209	chebi:19707		2-methylpropanal O-methyloxime		N-methoxy-2-methylpropan-1-imine	2-Methylpropanal O-methyloxime	101.14698	C5H11NO	Isobutyraldoxime O-methyl ether	InChI=1S/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3	[H]C(=NOC)C(C)C	BWDHKWDASNPZLC-UHFFFAOYSA-N		chebi:36816		cas	72705-01-2;	;kegg	C03982;	;metacyc	2-METHYLPROPANAL-O-METHYLOXIME;	;formula	C5H11NO;	;reaxys	8477792
chebi:48651				2-(pent-4-enyl)toluene		160.25544	5-OTP	1-methyl-2-(pent-4-en-1-yl)benzene	InChI=1S/C12H16/c1-3-4-5-9-12-10-7-6-8-11(12)2/h3,6-8,10H,1,4-5,9H2,2H3	Cc1ccccc1CCCC=C	OUCFBYVNDQNAHD-UHFFFAOYSA-N	5-ortho-tolylpentene	C12H16	5-(o-tolyl)-1-pentene				beilstein	2241318;	;patent	EP1849758;	;formula	C12H16
chebi:123759				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		JLURSCHFCUHCJF-FEEANGJJSA-N	InChI=1S/C28H41N3O6S/c1-20-18-31(21(2)19-32)28(33)25-16-23(30-38(34,35)24-11-6-5-7-12-24)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-29-4/h5-7,11-14,16,20-22,27,29-30,32H,8-10,15,17-19H2,1-4H3/t20-,21-,22+,27-/m0/s1	C28H41N3O6S	547.709	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-35201;	;formula	C28H41N3O6S
chebi:4778		chebi:65841		embelin		Embelin	emberine	InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3	2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione	IRSFLDGTOHBADP-UHFFFAOYSA-N	C17H26O4	CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O	2,5-dihydroxy-3-undecyl-1,4-benzoquinone	294.38590	embelic acid		chebi:132126		lincs	LSM-6311;	;kegg	C10342;	;formula	294.38590	C17H26O4;	;cas	550-24-3;	;reaxys	1885786;	;knapsack	C00002822;	;pmid	12963150	15890461	17124632	11054840
chebi:94597				8-ethyl-5-oxo-2-(1-pyrrolidinyl)-6-pyrido[2,3-d]pyrimidinecarboxylic acid		RCIMBBZXSXFZBV-UHFFFAOYSA-N	CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCCC3)C(=O)O	288.302	InChI=1S/C14H16N4O3/c1-2-17-8-10(13(20)21)11(19)9-7-15-14(16-12(9)17)18-5-3-4-6-18/h7-8H,2-6H2,1H3,(H,20,21)	C14H16N4O3				lincs	LSM-5506;	;formula	C14H16N4O3
chebi:93130				1-methyl-3-[3-methyl-4-[4-(trifluoromethylthio)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione		CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)SC(F)(F)F	InChI=1S/C18H14F3N3O4S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)28-12-4-6-13(7-5-12)29-18(19,20)21/h3-9H,1-2H3,(H,22,25,26)	C18H14F3N3O4S	425.383	OCINXEZVIIVXFU-UHFFFAOYSA-N		chebi:35618		lincs	LSM-3440;	;formula	C18H14F3N3O4S
chebi:47428				5-(5-chlorothiophen-2-yl)-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}-1H-1,2,4-triazole-3-sulfonamide		InChI=1S/C17H21ClN6O5S2/c1-10(15(25)23-6-8-29-9-7-23)24-5-4-11(16(24)26)22-31(27,28)17-19-14(20-21-17)12-2-3-13(18)30-12/h2-3,10-11,22H,4-9H2,1H3,(H,19,20,21)/t10-,11-/m0/s1	5-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1H-1,2,4-TRIAZOLE-3-SULFONAMIDE	[H]N([C@]1([H])C(=O)N(C([H])([H])C1([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])C([H])([H])[H])S(=O)(=O)c1nn([H])c(n1)-c1sc(Cl)c([H])c1[H]	5-(5-chlorothiophen-2-yl)-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1H-1,2,4-triazole-3-sulfonamide	FKCQUVAGEOSYRU-QWRGUYRKSA-N	C17H21ClN6O5S2	488.97078		chebi:74223	chebi:35358		pdbechem	G15;	;formula	C17H21ClN6O5S2
chebi:66329				17alpha-hydroxywithanolide D		JVEUOKCSZLCPOI-IBELMYMKSA-N	InChI=1S/C28H38O7/c1-14-12-21(34-23(31)15(14)2)26(5,32)27(33)11-9-17-16-13-22-28(35-22)20(30)7-6-19(29)25(28,4)18(16)8-10-24(17,27)3/h6-7,16-18,20-22,30,32-33H,8-13H2,1-5H3/t16-,17-,18-,20-,21+,22+,24-,25-,26-,27+,28+/m0/s1	486.59710	(4beta,5beta,6beta,22R)-4,17,20-trihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione	CC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C	C28H38O7	4beta,17alpha,20alpha-trihydroxy-1-oxo-5beta,6beta-epoxy-20S,22R-witha-2,24-dienolide		chebi:35681	chebi:32955	chebi:74716	chebi:18946	chebi:51689	chebi:26878		reaxys	11130253;	;formula	C28H38O7;	;pmid	17417907
chebi:69225				caerulomycin F		C12H12N2O2	216.23590	COc1cc(CO)nc(c1)-c1ccccn1	PELLYAWYWQZSJV-UHFFFAOYSA-N	(4-methoxy-2,2'-bipyridin-6-yl)methanol	InChI=1S/C12H12N2O2/c1-16-10-6-9(8-15)14-12(7-10)11-4-2-3-5-13-11/h2-7,15H,8H2,1H3		chebi:35618		pmid	21770434;	;formula	C12H12N2O2;	;reaxys	19120923
chebi:84013				2-cyano-N-[1-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide		CC(NC(=O)C(C#N)C(C)(C)C)c1ccc(Cl)cc1Cl	InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)	C15H18Cl2N2O	2-cyano-N-[1-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide	313.22200	YEJGPFZQLRMXOI-UHFFFAOYSA-N		chebi:18379	chebi:23697	chebi:29347		formula	C15H18Cl2N2O
chebi:88760				PC(22:0/20:4(5Z,8Z,11Z,14Z))		PC(22:0/20:4w6)	PC(22:0/20:4n6)	Phosphatidylcholine(22:0/20:4)	1-Behenoyl-2-arachidonoyl-sn-glycero-3-phosphocholine	YMTVBHIALYUAKW-HTJMAYPASA-N	866.243	Lecithin	GPCho(22:0/20:4w6)	Phosphatidylcholine(42:4)	GPCho(22:0/20:4n6)	GPCho(42:4)	PC aa C42:4	C50H92NO8P	Phosphatidylcholine(22:0/20:4n6)	C([C@@](COC(CCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,29,31,35,37,48H,6-14,16,18-20,22,24-28,30,32-34,36,38-47H2,1-5H3/b17-15-,23-21-,31-29-,37-35-/t48-/m1/s1	GPCho(22:0/20:4)	PC(22:0/20:4)	PC(42:4)	(2-{[(2R)-3-(docosanoyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(22:0/20:4w6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08542;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H92NO8P;	;pmid	24023812
chebi:38422				dichloromuconic acid		C6H4Cl2O4	dichlorohexa-2,4-dienedioic acid		chebi:38408		formula	C6H4Cl2O4
chebi:99595				LSM-10974		C23H30N2O3	VMUIUYUBOUUZSN-HOIFWPIMSA-N	382.497	InChI=1S/C23H30N2O3/c1-16-13-25(17(2)14-26)23(27)21-11-7-6-10-20(21)19-9-5-4-8-18(19)15-28-22(16)12-24-3/h4-11,16-17,22,24,26H,12-15H2,1-3H3/t16-,17-,22-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CNC)[C@@H](C)CO				lincs	LSM-10974;	;formula	C23H30N2O3
chebi:36482				hopane		ZRLNBWWGLOPJIC-PYQRSULMSA-N	[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)C	hopane	412.73388	InChI=1S/C30H52/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h20-25H,9-19H2,1-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1	C30H52	A'-neogammacerane				cas	471-62-5;	;beilstein	2217001;	;formula	C30H52
chebi:88900				1-Octen-3-one		Amyl vinyl ketone	1-Octene-3-one	InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3	126.196	CCCCCC(C=C)=O	C8H14O	KLTVSWGXIAYTHO-UHFFFAOYSA-N	Pentyl vinyl ketone	FEMA 3515	oct-1-en-3-one	Octen-3-one, 1	Oct-1-en-3-one	Vinyl amyl ketone				cas	4312-99-6;	;wikipedia	1-Octen-3-one;	;hmdb	HMDB31309;	;pmid	21386183	24421258;	;formula	C8H14O
chebi:132706				phosphatidylinositol P-38:3(1-)		Phosphatidylinositol(P-38:3)	PI P-38:3	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC=C*)OC(*)=O)(=O)[O-])O	PI(P-38:3)	385.238	C47H84O12P	phosphatidylinositol P-38:3		chebi:132701		formula	C47H84O12P
chebi:3639				chlorothalonil		Chlorothalonil	m-Tetrachlorophthalonitrile	1,3-Dicyanotetrachlorobenzene	265.90988	meta-Tetrachlorophthalodinitrile	m-TCPN	2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile	TPN	Daconil	Tetrachloroisophthalonitrile	InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14	meta-TCPN	C8Cl4N2	CRQQGFGUEAVUIL-UHFFFAOYSA-N	Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl	2,4,5,6-Tetrachloro-3-cyanobenzonitrile		chebi:26888	chebi:51308		wikipedia	Chlorothalonil;	;pesticides	chlorothalonil;	;kegg	C11037;	;formula	C8Cl4N2;	;cas	1897-45-6;	;patent	US3652637	US3290353;	;beilstein	1978326;	;pmid	23116300	11016668	23866729	17482661	24990551	24455968	14575671	24984836;	;reaxys	1978326
chebi:119008				N-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]ethyl]-3,5-dichlorobenzamide		C21H24Cl2N2O5S	C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NS(=O)(=O)C3=CC=CC=C3	DOQFJJOYHUUDAI-SXLOBPIMSA-N	487.398	InChI=1S/C21H24Cl2N2O5S/c22-15-10-14(11-16(23)12-15)21(27)24-9-8-17-6-7-19(20(13-26)30-17)25-31(28,29)18-4-2-1-3-5-18/h1-5,10-12,17,19-20,25-26H,6-9,13H2,(H,24,27)/t17-,19+,20-/m0/s1				lincs	LSM-30457;	;formula	C21H24Cl2N2O5S
chebi:2544				albanol A		562.567	Albanol A	Mulberrofuran G	InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33-,34+/m0/s1	MJJWBJFYYRAYKU-OPKNDJPNSA-N	C34H26O8	CC1=C[C@@H]2[C@@H]3[C@@H](C1)c1ccc(O)cc1O[C@@]3(Oc1cc(cc(O)c21)-c1cc2ccc(O)cc2o1)c1ccc(O)cc1O				cas	87085-00-5;	;kegg	C08738;	;knapsack	C00002392;	;formula	C34H26O8
chebi:35334				luteoxanthin		luteoxanthin	5,6:5',8'-diepoxy-5,6,5',8'-tetrahydro-beta,beta-carotene-3,3'-diol	CC(\\C=C\\C=C(C)\\C=C\\C12OC1(C)CC(O)CC2(C)C)=C/C=C/C=C(C)/C=C/C=C(\\C)C1OC2(C)CC(O)CC(C)(C)C2=C1	600.87020	InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+	C40H56O4	YNNRPBRNWWIQPQ-OMSIYMKDSA-N		chebi:35307		beilstein	1360747;	;reaxys	1360747;	;formula	C40H56O4
chebi:87838				iso-precytochalasin		(4E,7S,9E,10aS,13S,13aS,14S,16aR)-14-benzyl-5,7,12,13-tetramethyl-8,10a,13,13a,14,15-hexahydro-2H-oxacyclododecino[2,3-d]isoindole-2,6,16(3H,7H)-trione	InChI=1S/C28H33NO4/c1-17-9-8-12-22-15-19(3)20(4)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)33-24(30)14-13-18(2)26(17)31/h5-8,10-13,15,17,20,22-23,25H,9,14,16H2,1-4H3,(H,29,32)/b12-8+,18-13+/t17-,20+,22-,23-,25-,28+/m0/s1	C28H33NO4	C=1[C@H]2[C@@]3(C(N[C@H]([C@@]3([C@@H](C1C)C)[H])CC4=CC=CC=C4)=O)OC(=O)CC=C(C(=O)[C@H](CC=C2)C)C	isoprecytochalasin	iso-precytochalasin	WVTWBOYGCFLJLV-JDQBXGEPSA-N	447.567		chebi:74222	chebi:25106	chebi:3992	chebi:51689		pmid	24838010;	;formula	C28H33NO4;	;reaxys	27722606
chebi:115756				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		391.505	C21H33N3O4	NNLGSVIPEFKMPH-QMTMVMCOSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@@H]([C@@H](CN(C2=O)C)OC)C)C	InChI=1S/C21H33N3O4/c1-6-7-20(25)23-16-8-9-18-17(10-16)21(26)24(4)12-19(27-5)14(2)11-22-15(3)13-28-18/h8-10,14-15,19,22H,6-7,11-13H2,1-5H3,(H,23,25)/t14-,15+,19+/m0/s1		chebi:24995		lincs	LSM-27213;	;formula	C21H33N3O4
chebi:102445				N-[2-[(2R,5S,6S)-5-[[(2-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclohexanecarboxamide		ABKGFAHRWOKBSI-LSTHTHJFSA-N	421.506	C1CCC(CC1)C(=O)NCC[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3F	C22H32FN3O4	InChI=1S/C22H32FN3O4/c23-17-8-4-5-9-18(17)25-22(29)26-19-11-10-16(30-20(19)14-27)12-13-24-21(28)15-6-2-1-3-7-15/h4-5,8-9,15-16,19-20,27H,1-3,6-7,10-14H2,(H,24,28)(H2,25,26,29)/t16-,19+,20-/m1/s1				lincs	LSM-13796;	;formula	C22H32FN3O4
chebi:89306				PI(22:5(4Z,7Z,10Z,13Z,16Z)/18:0)		PIno(22:5/18:0)	1-Docosapentaenoyl-2-stearoyl-sn-glycero-3-phosphoinositol	PI(22:5w6/18:0)	[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O	1-(7Z,10Z,13Z,16Z,19Z-Docosapentaenoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	1-(4Z,7Z,10Z,13Z,16Z-Docosapentaenoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(40:5)	1-Osbondoyl-2-stearoyl-sn-glycero-3-phosphoinositol	GBJROMSEYGIAPN-NSNXJURNSA-N	Phosphatidylinositol(22:5w6/18:0)	Phosphatidylinositol(40:5)	Phosphatidylinositol(22:5/18:0)	InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,31,33,41,44-49,52-56H,3-10,12,14-16,18,20,23-24,26,28-30,32,34-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,22-21-,27-25-,33-31-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	C49H85O13P	PIno(22:5w6/18:0)	913.167	PI(40:5)	PIno(22:5n6/18:0)	Phosphatidylinositol(22:5n6/18:0)	PI(22:5/18:0)	PI(22:5n6/18:0)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09917;	;metacyc	Phosphatidylinositols;	;formula	C49H85O13P;	;pmid	20671299
chebi:70695				(+)-(3R)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene		356.41230	CC(=O)O[C@H](CC\\C=C\\c1ccc(O)cc1)CCc1ccc(O)c(O)c1	InChI=1S/C21H24O5/c1-15(22)26-19(12-8-17-9-13-20(24)21(25)14-17)5-3-2-4-16-6-10-18(23)11-7-16/h2,4,6-7,9-11,13-14,19,23-25H,3,5,8,12H2,1H3/b4-2+/t19-/m1/s1	QSIWSPJKOPVWIU-NLJSWGTCSA-N	C21H24O5	(3R,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-6-en-3-yl acetate		chebi:47622		reaxys	21038428;	;formula	C21H24O5
chebi:108941				N-[[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide		C25H23F4N3O5S	InChI=1S/C25H23F4N3O5S/c1-16-3-11-21(12-4-16)38(34,35)32(2)15-17-5-7-18(8-6-17)23(33)31-30-14-19-9-10-20(36-24(26)27)13-22(19)37-25(28)29/h3-14,24-25H,15H2,1-2H3,(H,31,33)	CCMGSJUWOVIJBX-UHFFFAOYSA-N	553.528	CC1=CC=C(C=C1)S(=O)(=O)N(C)CC2=CC=C(C=C2)C(=O)NN=CC3=C(C=C(C=C3)OC(F)F)OC(F)F		chebi:35358		lincs	LSM-20339;	;formula	C25H23F4N3O5S
chebi:46729				vitreous silica		fused silica	O2Si	amorphous silica	silica glass		chebi:30563		cas	60676-86-0;	;formula	O2Si
chebi:51441				cucurbit[5]uril--cucurbit[10]uril		2492.06400	InChI=1S/C60H60N40O20.C30H30N20O10/c101-41-61-1-62-22-24-66(42(62)102)4-70-26-28-74(46(70)106)8-78-30-32-82(50(78)110)12-86-34-36-90(54(86)114)16-94-38-40-98(58(94)118)19-97-39-37-93(57(97)117)15-89-35-33-85(53(89)113)11-81-31-29-77(49(81)109)7-73-27-25-69(45(73)105)3-65(41)23-21(61)63-2-64(22)44(104)68(24)6-72(26)48(108)76(28)10-80(30)52(112)84(32)14-88(34)56(116)92(36)18-96(38)60(120)100(40)20-99(39)59(119)95(37)17-91(35)55(115)87(33)13-83(31)51(111)79(29)9-75(27)47(107)71(25)5-67(23)43(63)103;51-21-31-1-32-12-14-36(22(32)52)4-40-16-18-44(26(40)56)8-48-20-19-47(29(48)59)7-43-17-15-39(25(43)55)3-35(21)13-11(31)33-2-34(12)24(54)38(14)6-42(16)28(58)46(18)10-50(20)30(60)49(19)9-45(17)27(57)41(15)5-37(13)23(33)53/h21-40H,1-20H2;11-20H,1-10H2/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40-;11-,12+,13+,14-,15-,16+,17+,18-,19-,20+	[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%12C(=O)N(CN%13C(=O)N(CN%14C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%14[H])[C@]6([H])[C@@]7%13[H])[C@]8([H])[C@@]9%12[H])[C@]%10([H])[C@@]%113[H].[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N%17CN%18C(=O)N%19CN%20C(=O)N%21CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN%24C(=O)N(CN%25C(=O)N(CN%26C(=O)N(CN%27C(=O)N(CN%28C(=O)N(CN%29C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%29[H])[C@]6([H])[C@@]7%28[H])[C@]8([H])[C@@]9%27[H])[C@]%10([H])[C@@]%11%26[H])[C@]%12([H])[C@@]%13%25[H])[C@]%14([H])[C@@]%15%24[H])[C@]%16([H])[C@@]%17%23[H])[C@]%18([H])[C@@]%19%22[H])[C@]%20([H])[C@@]%213[H]	C90H90N60O30	cucurbit[5]uril--cucurbit[10]uril complex (1:1)	PKGYPSDXRRISTA-HSAXTXBVSA-N				beilstein	10773873;	;formula	C90H90N60O30
chebi:132170				2,3-dideoxy-beta-D-ribose 5-phosphate		[(2S,5R)-5-hydroxyoxolan-2-yl]methyl dihydrogen phosphate	dideoxyribose 5-phosphate	2,3-dideoxyribose 5-phosphate	198.111	DOJAXCJBQVATEM-CRCLSJGQSA-N	C5H11O6P	[C@H]1(CC[C@@H](O1)O)COP(O)(=O)O	2,3-dideoxy-beta-D-ribofuranose 5-monophosphate	InChI=1S/C5H11O6P/c6-5-2-1-4(11-5)3-10-12(7,8)9/h4-6H,1-3H2,(H2,7,8,9)/t4-,5+/m0/s1	2,3-dideoxy-beta-D-ribofuranose 5-phosphate	2,3-dideoxy-beta-D-ribose 5-monophosphate	2,3-dideoxy-beta-ribose 5-phosphate				pmid	22817898	24657930;	;formula	C5H11O6P
chebi:116540				(2R,4S)-4-cyclohexyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide		InChI=1S/C20H27NO4/c21-20(23)18-10-17(16-4-2-1-3-5-16)11-19(25-18)24-13-15-8-6-14(12-22)7-9-15/h6-10,16-17,19,22H,1-5,11-13H2,(H2,21,23)/t17-,19+/m0/s1	345.433	C1CCC(CC1)[C@@H]2C[C@@H](OC(=C2)C(=O)N)OCC3=CC=C(C=C3)CO	QRBJYWAFDJHZPG-PKOBYXMFSA-N	C20H27NO4		chebi:22743		lincs	LSM-27995;	;formula	C20H27NO4
chebi:31393				Chlorhexidine hydrochloride		Chlorhexidine hydrochloride	C22H30Cl2N10.2HCl				cas	3697-42-5;	;kegg	D01345;	;formula	C22H30Cl2N10.2HCl
chebi:66700				1-methoxycanthinone		C15H10N2O2	COc1cnc2ccc(=O)n3c4ccccc4c1c23	1-methoxycanthin-6-one	InChI=1S/C15H10N2O2/c1-19-12-8-16-10-6-7-13(18)17-11-5-3-2-4-9(11)14(12)15(10)17/h2-8H,1H3	1-methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one	250.25210	LEPXKGXTXIACRO-UHFFFAOYSA-N		chebi:35618		pmid	11141127	6619885	12590453;	;formula	C15H10N2O2;	;reaxys	668854
chebi:119925				4-(2,3-dihydroindol-1-yl)-N-[3-(N-ethyl-3-methylanilino)propyl]-3-(1-imidazolyl)-4-oxobutanamide		C27H33N5O2	459.584	InChI=1S/C27H33N5O2/c1-3-30(23-10-6-8-21(2)18-23)15-7-13-29-26(33)19-25(31-17-14-28-20-31)27(34)32-16-12-22-9-4-5-11-24(22)32/h4-6,8-11,14,17-18,20,25H,3,7,12-13,15-16,19H2,1-2H3,(H,29,33)	CCN(CCCNC(=O)CC(C(=O)N1CCC2=CC=CC=C21)N3C=CN=C3)C4=CC=CC(=C4)C	BHJFKUFPYBTSNB-UHFFFAOYSA-N				lincs	LSM-31368;	;formula	C27H33N5O2
chebi:11684				3,3',5'-triiodo-L-thyronine		HZCBWYNLGPIQRK-LBPRGKRZSA-N	N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O	Reverse triiodothyronine	4-(4-hydroxy-3,5-diiodophenoxy)-3-iodo-L-phenylalanine	650.97353	rT3	InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1	3,3',5'-triiodo-L-thyronine	O-(4-hydroxy-3,5-diiodophenyl)-3-iodo-L-tyrosine	3,3',5'-Triiodothyronine	C15H12I3NO4		chebi:28774		cas	5817-39-0;	;beilstein	2823535;	;kegg	C07639;	;formula	C15H12I3NO4
chebi:119981				6-ethyl-8-methyl-N-(3-pyridinylmethyl)-3-benzo[b][1,4]benzothiazepinecarboxamide		URDKQQIMLBJZOD-UHFFFAOYSA-N	387.499	C23H21N3OS	InChI=1S/C23H21N3OS/c1-3-19-18-11-15(2)6-8-21(18)28-22-9-7-17(12-20(22)26-19)23(27)25-14-16-5-4-10-24-13-16/h4-13H,3,14H2,1-2H3,(H,25,27)	CCC1=NC2=C(C=CC(=C2)C(=O)NCC3=CN=CC=C3)SC4=C1C=C(C=C4)C				lincs	LSM-31424;	;formula	C23H21N3OS
chebi:78368				1-hexadecyl-2-butanoyl-sn-glycero-3-phosphocholine		UVHUBDICYDPLIO-HHHXNRCGSA-N	InChI=1S/C28H58NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-23-33-25-27(36-28(30)21-7-2)26-35-37(31,32)34-24-22-29(3,4)5/h27H,6-26H2,1-5H3/t27-/m1/s1	CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC	PC(O-16:0/4:0)	C28H58NO7P	551.73640	1-O-hexadecyl-2-butanoyl-sn-glycero-3-phosphocholine	(2R)-2-(butyryloxy)-3-(hexadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	1-hexadecyl-2-butyryl-sn-glycero-3-phosphocholine		chebi:36702	chebi:50477		pmid	7673213;	;reaxys	15471643;	;formula	C28H58NO7P;	;lipid_maps_instance	LMGP01020072
chebi:81629				9,10-Dihydroxybenzo[a]pyrene		Oc1ccc2cc3ccc4cccc5ccc(c2c1O)c3c45	InChI=1S/C20H12O2/c21-16-9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(18(13)17(11)12)19(14)20(16)22/h1-10,21-22H	Benzo[a]pyrene-9,10-diol	284.30810	UMJIZEKULDXYAK-UHFFFAOYSA-N	C20H12O2				cas	57303-98-7;	;kegg	C18278;	;formula	C20H12O2
chebi:34714				dimethoate		MCWXGJITAZMZEV-UHFFFAOYSA-N	Phosphamide	Phosphorodithioic acid, O,O-dimethyl S-(2-(methylamino)-2-oxoethyl) ester	2-Dimethoxyphosphinothioylthio-N-methylacetamide	229.25948	C5H12NO3PS2	O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] phosphorodithioate	O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] dithiophosphate	CNC(=O)CSP(=S)(OC)OC	Dimethoate	InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)		chebi:29347		wikipedia	Dimethoate;	;pesticides	dimethoate;	;lincs	LSM-24992;	;kegg	C14326;	;formula	C5H12NO3PS2;	;cas	60-51-5;	;reaxys	1785339;	;pmid	11054639	15803959
chebi:39327				(1S)-cis-(alphaR)-cyhalothrin		InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17-,18+,20-/m1/s1	ZXQYGBMAQZUVMI-RDDWSQKMSA-N	(R)-cyano(3-phenoxyphenyl)methyl (1S,3S)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate	CC1(C)[C@H](\\C=C(/Cl)C(F)(F)F)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1	C23H19ClF3NO3	449.84981		chebi:50351		formula	C23H19ClF3NO3
chebi:82034				propaquizafop		2-[[(1-methylethylidene)amino]oxy]ethyl (2R)-2-[4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy]propanoate	443.88000	2-isopropylideneaminooxyethyl (R)-2-[4-(6-chloroquinoxalin-2-yloxy)phenoxy]propionate	InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1	C22H22ClN3O5	2-[(propan-2-ylideneamino)oxy]ethyl (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate	C[C@@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C	FROBCXTULYFHEJ-OAHLLOKOSA-N		chebi:36816	chebi:35618	chebi:33308		agr	IND44386841	IND93000118;	;kegg	C18886;	;formula	C22H22ClN3O5;	;pesticides	propaquizafop;	;cas	111479-05-1;	;patent	WO2010017929	EP2243363	EP2243362;	;pmid	15149135;	;reaxys	9805275
chebi:89334				PG(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z))		GPG(38:6)	Phosphatidylglycerol(38:6)	Phosphatidylglycerol(18:3w6/20:3w6)	PG(38:6)	1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-glycerol)	C44H75O10P	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid	GPG(18:3n6/20:3n6)	Phosphatidylglycerol(18:3n6/20:3n6)	GPG(18:3w6/20:3w6)	1-gamma-Linolenoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoglycerol	PG(18:3n6/20:3n6)	PG(18:3w6/20:3w6)	1-g-Linolenoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoglycerol	InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24-25,27,41-42,45-46H,3-10,15-16,20,23,26,28-40H2,1-2H3,(H,49,50)/b13-11-,14-12-,19-17-,21-18-,24-22-,27-25-/t41-,42+/m0/s1	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	PG(18:3/20:3)	PGUFYFFTFKQUSX-FHUCRLRLSA-N	795.036	GPG(18:3/20:3)	Phosphatidylglycerol(18:3/20:3)		chebi:17517		hmdb	HMDB10669;	;pmid	20671299;	;formula	C44H75O10P
chebi:121201				2-[[3-cyano-4-(2-methoxyphenyl)-6-phenyl-2-pyridinyl]thio]acetic acid		InChI=1S/C21H16N2O3S/c1-26-19-10-6-5-9-15(19)16-11-18(14-7-3-2-4-8-14)23-21(17(16)12-22)27-13-20(24)25/h2-11H,13H2,1H3,(H,24,25)	C21H16N2O3S	HXHZNFAFHFRUIE-UHFFFAOYSA-N	COC1=CC=CC=C1C2=CC(=NC(=C2C#N)SCC(=O)O)C3=CC=CC=C3	376.430				lincs	LSM-32644;	;formula	C21H16N2O3S
chebi:102600				LSM-13947		InChI=1S/C30H36F3N3O4/c1-19-15-36(20(2)17-37)29(39)28-27(23-11-7-8-12-24(23)35(28)4)22-10-6-5-9-21(22)18-40-25(19)16-34(3)26(38)13-14-30(31,32)33/h5-12,19-20,25,37H,13-18H2,1-4H3/t19-,20-,25-/m0/s1	559.621	RDYUFLZMPZQAJV-RLSLOFABSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CCC(F)(F)F)C4=CC=CC=C4N2C)[C@@H](C)CO	C30H36F3N3O4		chebi:46867		lincs	LSM-13947;	;formula	C30H36F3N3O4
chebi:95977				(2S)-4-[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-3-butyn-2-ol		AXBJPSYRCLUHNL-PBANKSGMSA-N	562.722	C32H38N2O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@H](C)O)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	InChI=1S/C32H38N2O5S/c1-23-19-34(24(2)22-35)40(37,38)32-17-14-26(11-10-25(3)36)18-30(32)39-31(23)21-33(4)20-27-12-15-29(16-13-27)28-8-6-5-7-9-28/h5-9,12-18,23-25,31,35-36H,19-22H2,1-4H3/t23-,24+,25-,31-/m0/s1				lincs	LSM-7356;	;formula	C32H38N2O5S
chebi:67292				desfuranoazadiradione		InChI=1S/C24H32O4/c1-14(25)28-20-12-17-21(2,3)19(27)8-10-23(17,5)16-7-9-22(4)13-15(26)11-18(22)24(16,20)6/h8,10-11,16-17,20H,7,9,12-13H2,1-6H3/t16-,17+,20-,22+,23-,24-/m1/s1	384.50850	RACYWTTYSJTPOV-TUJRATNISA-N	C24H32O4	(5alpha,7alpha,13alpha)-4,4,8-trimethyl-3,16-dioxoandrosta-1,14-dien-7-yl acetate	CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)CC(=O)C=C3[C@]12C		chebi:47622	chebi:36130		pmid	21381696;	;formula	C24H32O4;	;reaxys	5833387
chebi:94026				6-methoxy-2-(2-methoxyphenyl)-1-benzopyran-4-one		PJJFYUAXYSKODT-UHFFFAOYSA-N	282.291	COC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3OC	C17H14O4	InChI=1S/C17H14O4/c1-19-11-7-8-16-13(9-11)14(18)10-17(21-16)12-5-3-4-6-15(12)20-2/h3-10H,1-2H3		chebi:25698		lincs	LSM-4621;	;formula	C17H14O4
chebi:72091				phosphatidylserine 42:6(1-)		863.1312	phosphatidylserine(42:6)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	C48H81NO10P	PS(42:6)	PS 42:6		chebi:57262		formula	C48H81NO10P
chebi:132277				(11R,12S)-EET		11R,12S-EET	C20H32O3	11R,12S-EpETrE	(5Z,8Z)-10-{(2R,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid	DXOYQVHGIODESM-MFYAFOOZSA-N	(11R,12S)-epoxy-(5Z,8Z,14Z)-eicosatrienoic acid	(11R,12S)-EpETrE	11R,12S-epoxy-5Z,8Z,14Z-eicosatrienoic acid	C(CCC)C/C=C\\C[C@H]1[C@@H](C/C=C\\C/C=C\\CCCC(O)=O)O1	InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-/t18-,19+/m0/s1	11(R),12(S)-EpETrE	(11R,12S)-epoxy-(5Z,8Z,14Z)-icosatrienoic acid	11(R),12(S)-EET	320.467		chebi:34130		reaxys	4697200;	;pmid	8928844	9694933	23302865	12391270	24763066	15084647	20972997	11060896;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03080015
chebi:108724				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		476.568	InChI=1S/C27H32N4O4/c1-17-15-31(18(2)16-32)26(33)21-11-7-13-23(25(21)35-24(17)14-28-3)30-27(34)29-22-12-6-9-19-8-4-5-10-20(19)22/h4-13,17-18,24,28,32H,14-16H2,1-3H3,(H2,29,30,34)/t17-,18-,24-/m1/s1	C27H32N4O4	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CNC)[C@H](C)CO	KUARZOKVBLHXEU-QZTZHPFYSA-N				lincs	LSM-20123;	;formula	C27H32N4O4
chebi:92929				LSM-3178		CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC	C22H26N2O2	InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1	350.455	DDNCQMVWWZOMLN-IRLDBZIGSA-N				lincs	LSM-3178;	;formula	C22H26N2O2
chebi:97440				(2S,3S,4S)-1-(cyclopropanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile		C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)C4CC4)CO)O	PBPFKUQGSPUXQC-AQNXPRMDSA-N	C22H24N2O3	InChI=1S/C22H24N2O3/c23-13-18-20(19(14-25)24(18)21(26)17-7-8-17)16-5-3-15(4-6-16)9-12-22(27)10-1-2-11-22/h3-6,17-20,25,27H,1-2,7-8,10-11,14H2/t18-,19-,20+/m1/s1	364.438				lincs	LSM-8819;	;formula	C22H24N2O3
chebi:81834				Glyphosate-isopropylammonium		CC(C)N.OC(=O)CNCP(O)(O)=O	ZEKANFGSDXODPD-UHFFFAOYSA-N	C6H17N2O5P	228.18330	InChI=1S/C3H8NO5P.C3H9N/c5-3(6)1-4-2-10(7,8)9;1-3(2)4/h4H,1-2H2,(H,5,6)(H2,7,8,9);3H,4H2,1-2H3				cas	38641-94-0;	;kegg	C18564;	;formula	C6H17N2O5P
chebi:102364				2,2,2-trifluoro-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C23H31F3N4O5S2/c1-15-10-30(12-21-27-7-8-36-21)16(2)13-35-19-6-5-17(28-37(32,33)14-23(24,25)26)9-18(19)22(31)29(3)11-20(15)34-4/h5-9,15-16,20,28H,10-14H2,1-4H3/t15-,16+,20+/m0/s1	C23H31F3N4O5S2	564.644	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)CC3=NC=CS3	CQZVRHUHRGDROH-RZQQEMMASA-N		chebi:24995		lincs	LSM-13716;	;formula	C23H31F3N4O5S2
chebi:123363				2-(1,3-benzodioxol-5-ylamino)-N'-[(2-methyl-3-indolylidene)methyl]acetohydrazide		InChI=1S/C19H18N4O3/c1-12-15(14-4-2-3-5-16(14)22-12)9-21-23-19(24)10-20-13-6-7-17-18(8-13)26-11-25-17/h2-9,20-21H,10-11H2,1H3,(H,23,24)	CIIBIKYBLIROPW-UHFFFAOYSA-N	CC1=NC2=CC=CC=C2C1=CNNC(=O)CNC3=CC4=C(C=C3)OCO4	350.372	C19H18N4O3				lincs	LSM-34805;	;formula	C19H18N4O3
chebi:62329				[6)-alpha-D-Glcp-(1->4)-alpha-D-NeupAc-(2->]3		[H][C@]1(O[C@](O)(C[C@H](O[C@H]2O[C@H](CO[C@@]3(C[C@H](O[C@H]4O[C@H](CO[C@@]5(C[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO	[6)-alpha-D-Glc-(1->4)-alpha-D-NeuAc-(2->]3	alpha-D-glucopyranosyl-(1->4)-(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-alpha-D-glucopyranosyl-(1->4)-(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-alpha-D-glucopyranosyl-(1->4)-(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosonic acid	alpha-D-Glc-(1->4)-alpha-D-NeuAc-(2->6)-alpha-D-Glc-(1->4)-alpha-D-NeuAc-(2->6)-alpha-D-Glc-(1->4)-alpha-D-NeuAc	alpha-D-glucopyranosyl-(1->4)-(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-alpha-D-glucopyranosyl-(1->4)-(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-alpha-D-glucopyranosyl-(1->4)-(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosonic acid	[->6)-alpha-D-Glc-(1->4)-alpha-D-NeuAc-(2->]3	1378.20080	InChI=1S/C51H83N3O40/c1-13(59)52-25-19(4-49(83,46(77)78)92-40(25)28(65)16(62)7-55)86-44-38(75)35(72)32(69)23(90-44)11-84-51(48(81)82)6-21(27(54-15(3)61)42(94-51)30(67)18(64)9-57)88-45-39(76)36(73)33(70)24(91-45)12-85-50(47(79)80)5-20(87-43-37(74)34(71)31(68)22(10-58)89-43)26(53-14(2)60)41(93-50)29(66)17(63)8-56/h16-45,55-58,62-76,83H,4-12H2,1-3H3,(H,52,59)(H,53,60)(H,54,61)(H,77,78)(H,79,80)(H,81,82)/t16-,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43+,44+,45+,49-,50-,51-/m1/s1	[->6)-alpha-D-Glcp-(1->4)-alpha-D-NeupAc-(2->]3	alpha-D-Glcp-(1->4)-alpha-D-NeupAc-(2->6)-alpha-D-Glcp-(1->4)-alpha-D-NeupAc-(2->6)-alpha-D-Glcp-(1->4)-alpha-D-NeupAc	C51H83N3O40	CLMXUBZDKZXNRQ-ZQCGYBDTSA-N				pmid	17804612;	;formula	C51H83N3O40
chebi:53504				nickel sulfate heptahydrate		nickel(II) sulphate heptahydrate	H14NiO11S	nickel sulfate--water (1/7)	O.O.O.O.O.O.O.[Ni++].[O-]S([O-])(=O)=O	Nickel(2+) sulfate heptahydrate	OGKAGKFVPCOHQW-UHFFFAOYSA-L	280.86300	InChI=1S/Ni.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2	nickel(2+) sulfate heptahydrate	Nickel(II) sulfate heptahydrate	Nickelous sulfate heptahydrate				cas	10101-98-1;	;gmelin	10712;	;reaxys	16469781;	;formula	H14NiO11S;	;pmid	11207315	8937893
chebi:92227				2-(methylthio)-4-phenyl-6-propan-2-yl-1,3,5-triazine		InChI=1S/C13H15N3S/c1-9(2)11-14-12(16-13(15-11)17-3)10-7-5-4-6-8-10/h4-9H,1-3H3	C13H15N3S	245.345	ADZBSLTVZNNQJM-UHFFFAOYSA-N	CC(C)C1=NC(=NC(=N1)C2=CC=CC=C2)SC		chebi:16385		lincs	LSM-2274;	;formula	C13H15N3S
chebi:59480				(S)-chlorphenesin		(2S)-3-(p-chlorophenoxy)-1,2-propanediol	(S)-p-chlorophenyl-alpha-glyceryl ether	(2S)-3-(4-chlorophenoxy)propane-1,2-diol	(2S)-3-(4-chlorophenoxy)-1,2-propanediol	C9H11ClO3	InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2/t8-/m0/s1	chlorphenesine	chlorphenesin	202.63500	(2S)-3-(p-chlorophenoxy)propane-1,2-diol	chlorphenesinum	MXOAEAUPQDYUQM-QMMMGPOBSA-N	clorfenesina	OC[C@H](O)COc1ccc(Cl)cc1	(S)-glycerol alpha-p-chlorophenyl ether		chebi:3642		beilstein	6175745;	;drugbank	DB00856;	;formula	C9H11ClO3
chebi:112395				4,6-bis(2-phenylethenyl)pyrimidine		InChI=1S/C20H16N2/c1-3-7-17(8-4-1)11-13-19-15-20(22-16-21-19)14-12-18-9-5-2-6-10-18/h1-16H	284.355	C20H16N2	VIWSLCCWPMJBQT-UHFFFAOYSA-N	C1=CC=C(C=C1)C=CC2=CC(=NC=N2)C=CC3=CC=CC=C3				lincs	LSM-23807;	;formula	C20H16N2
chebi:103477				1-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C28H48N4O5/c1-19(2)29-28(35)31(8)17-26-20(3)16-32(21(4)18-33)27(34)24-15-23(30(6)7)12-13-25(24)37-22(5)11-9-10-14-36-26/h12-13,15,19-22,26,33H,9-11,14,16-18H2,1-8H3,(H,29,35)/t20-,21-,22+,26-/m1/s1	C28H48N4O5	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	520.706	KNZOATPLJIEOET-ZUVQJFRASA-N		chebi:24995		lincs	LSM-14821;	;formula	C28H48N4O5
chebi:119001				4-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide		RXWWLGBTGKBRLQ-YMPZKCBVSA-N	InChI=1S/C24H28FN3O5S/c25-18-6-9-21(10-7-18)34(31,32)26-22-11-8-20(33-23(22)17-29)16-24(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-11,20,22-23,26,29H,12-17H2/t20-,22-,23-/m1/s1	C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@H]3C=C[C@H]([C@H](O3)CO)NS(=O)(=O)C4=CC=C(C=C4)F	489.562	C24H28FN3O5S				lincs	LSM-30450;	;formula	C24H28FN3O5S
chebi:122822				2-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		MONOFYZVTFTEBW-GLDPYIMESA-N	484.589	C26H36N4O5	InChI=1S/C26H36N4O5/c1-18-13-30(14-20-7-6-10-27-12-20)19(2)16-35-23-11-21(28-25(31)17-33-4)8-9-22(23)26(32)29(3)15-24(18)34-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,28,31)/t18-,19+,24-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3		chebi:24995		lincs	LSM-34265;	;formula	C26H36N4O5
chebi:65893				F390B		methyl (4R,4aS)-4-(acetyloxy)-8-hydroxy-6-methyl-9-oxo-4,9-dihydro-4aH-xanthene-4a-carboxylate	OOXFQLGEGVNXBG-KDOFPFPSSA-N	InChI=1S/C18H16O7/c1-9-7-12(20)15-13(8-9)25-18(17(22)23-3)11(16(15)21)5-4-6-14(18)24-10(2)19/h4-8,14,20H,1-3H3/t14-,18+/m1/s1	C18H16O7	344.31540	COC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@H]2OC(C)=O		chebi:51149	chebi:25248	chebi:47622		pmid	10784438	9711252;	;formula	C18H16O7;	;reaxys	8160407
chebi:116495				N-[(2-methoxyphenyl)methyl]-3-(phenylmethyl)-7-triazolo[4,5-d]pyrimidinamine		C19H18N6O	COC1=CC=CC=C1CNC2=NC=NC3=C2N=NN3CC4=CC=CC=C4	JISRQFYNSLEHAN-UHFFFAOYSA-N	InChI=1S/C19H18N6O/c1-26-16-10-6-5-9-15(16)11-20-18-17-19(22-13-21-18)25(24-23-17)12-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,20,21,22)	346.387				lincs	LSM-27950;	;formula	C19H18N6O
chebi:122329				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide		IQQRIWPPTLHHIL-KSZLIROESA-N	InChI=1S/C20H26N2O5/c23-14-18-17(21-19(24)12-15-4-2-1-3-5-15)7-6-16(27-18)13-20(25)22-8-10-26-11-9-22/h1-7,16-18,23H,8-14H2,(H,21,24)/t16-,17+,18-/m0/s1	C1COCCN1C(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=C3	C20H26N2O5	374.432		chebi:22160		lincs	LSM-33772;	;formula	C20H26N2O5
chebi:107662				7-methoxy-4-methyl-1-benzopyran-2-one		InChI=1S/C11H10O3/c1-7-5-11(12)14-10-6-8(13-2)3-4-9(7)10/h3-6H,1-2H3	C11H10O3	UDFPKNSWSYBIHO-UHFFFAOYSA-N	190.196	CC1=CC(=O)OC2=C1C=CC(=C2)OC				lincs	LSM-19041;	;formula	C11H10O3
chebi:102315				LSM-13668		SPQKGDIXEATJCL-CJTFWIGWSA-N	C27H30N2O5	462.539	InChI=1S/C27H30N2O5/c1-34-27(33)24-21(16-30)20-15-28-22(23(20)29(24)26(32)18-9-5-6-10-18)14-13-19(25(28)31)12-11-17-7-3-2-4-8-17/h2-4,7-8,11-14,18,20-21,23-24,30H,5-6,9-10,15-16H2,1H3/t20-,21-,23+,24-/m1/s1	COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C=CC4=CC=CC=C4)[C@H]2N1C(=O)C5CCCC5)CO		chebi:51569		lincs	LSM-13668;	;formula	C27H30N2O5
chebi:120359				2-[(2S,3S,6R)-3-[[(cyclopentylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide		COCCNC(=O)C[C@@H]1C=C[C@@H]([C@H](O1)CO)NC(=O)NC2CCCC2	C17H29N3O5	InChI=1S/C17H29N3O5/c1-24-9-8-18-16(22)10-13-6-7-14(15(11-21)25-13)20-17(23)19-12-4-2-3-5-12/h6-7,12-15,21H,2-5,8-11H2,1H3,(H,18,22)(H2,19,20,23)/t13-,14-,15+/m0/s1	PYHXZAPBOUOXMO-SOUVJXGZSA-N	355.430				lincs	LSM-31802;	;formula	C17H29N3O5
chebi:129932				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea		C33H39F3N4O5	InChI=1S/C33H39F3N4O5/c1-21-17-40(22(2)20-41)31(42)16-24-15-27(38-32(43)37-26-9-12-28(44-4)13-10-26)11-14-29(24)45-30(21)19-39(3)18-23-5-7-25(8-6-23)33(34,35)36/h5-15,21-22,30,41H,16-20H2,1-4H3,(H2,37,38,43)/t21-,22-,30-/m1/s1	BWUBMXZZYOWTMV-NPKFRGRUSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	628.683				lincs	LSM-41483;	;formula	C33H39F3N4O5
chebi:129678				(3aR,4R,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		382.296	CC(C)NC(=O)N1CC[C@@H]2[C@H]1C3=C(C=CC(=C3)Br)N([C@H]2CO)C	InChI=1S/C17H24BrN3O2/c1-10(2)19-17(23)21-7-6-12-15(9-22)20(3)14-5-4-11(18)8-13(14)16(12)21/h4-5,8,10,12,15-16,22H,6-7,9H2,1-3H3,(H,19,23)/t12-,15-,16-/m0/s1	C17H24BrN3O2	ROLSNKBZZJBICT-RCBQFDQVSA-N				lincs	LSM-41229;	;formula	C17H24BrN3O2
chebi:100670				LSM-12044		VUGFGKFGZUURHO-CZBREUMFSA-N	590.656	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	C30H33F3N2O5S	InChI=1S/C30H33F3N2O5S/c1-20-16-35(21(2)18-36)29(37)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-40-28(20)17-34(3)41(38,39)24-14-12-23(13-15-24)30(31,32)33/h4-15,20-21,28,36H,16-19H2,1-3H3/t20-,21-,28-/m0/s1		chebi:35358		lincs	LSM-12044;	;formula	C30H33F3N2O5S
chebi:28399		chebi:19182	chebi:806		1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate		C7H17N4O7P	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@H]1O	YFFQDNQRUIYSNO-FUHDGFEASA-N	300.20640	1D-3-amino-1-carbamimidamido-1,3-dideoxy-scyllo-inositol 6-(dihydrogen phosphate)	1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 6-phosphate	(1S,2R,3S,4S,5R,6S)-4-amino-2-carbamimidamido-3,5,6-trihydroxycyclohexyl dihydrogen phosphate	InChI=1S/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)6(5(14)4(1)13)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4+,5-,6-/m0/s1				kegg	C04813	C11351;	;formula	C7H17N4O7P
chebi:96078				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester		C24H35N5O6	InChI=1S/C24H35N5O6/c1-17-13-28(18(2)15-30)23(31)6-5-11-29-19(12-25-26-29)16-34-22(17)14-27(3)24(32)35-21-9-7-20(33-4)8-10-21/h7-10,12,17-18,22,30H,5-6,11,13-16H2,1-4H3/t17-,18+,22-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)[C@@H](C)CO	489.566	DYYSINDAYMXOAQ-KGVIQGDOSA-N		chebi:24995		lincs	LSM-7457;	;formula	C24H35N5O6
chebi:90237				tandutinib		tandutinib	4-{6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl}-N-[4-(propan-2-yloxy)phenyl]piperazine-1-carboxamide	MLN-518	CT53518	MLN 518	CT-53518	InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)	MLN518	CT 53518	O(CCCN1CCCCC1)C=2C=C3N=CN=C(N4CCN(CC4)C(=O)NC5=CC=C(OC(C)C)C=C5)C3=CC2OC	C31H42N6O4	(4-(6-methoxy-7-(3-piperidylpropoxy)quinazolin-4-yl)piperazinyl)-N-(4-(methylethoxy)phenyl)carboxamide	562.704	tandutinibum	UXXQOJXBIDBUAC-UHFFFAOYSA-N		chebi:35618		lincs	LSM-5949;	;kegg	D06005;	;formula	C31H42N6O4;	;cas	387867-13-2;	;drugbank	DB05465;	;pmid	22146535	23525656	20711630	23619284	18175263	17962760	23427297	12124172;	;reaxys	9241203
chebi:89554				Urolithin A-8-O-glucuronide		InChI=1S/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/t13-,14-,15+,16-,19+/m1/s1	C1=CC(=CC2=C1C=3C(OC2=O)=CC(=CC3)O[C@H]4O[C@H]([C@@H]([C@H]([C@@H]4O)O)O)C(=O)O)O	404.325	KXBXNRJGUDTJQS-FDQIELQPSA-N	C19H16O10	(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-({8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid				hmdb	HMDB60022;	;pmid	22827565;	;formula	C19H16O10
chebi:84832				Boc-Gln-Ala-Arg-7-amino-4-methylcoumarin		Boc-Gln-Ala-Arg-methylcoumarin amide	LQSLBVXESNRILG-VDGAXYAQSA-N	N(2)-(tert-butoxycarbonyl)-L-glutaminyl-L-alanyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-L-argininamide	630.69260	InChI=1S/C29H42N8O8/c1-15-13-23(39)44-21-14-17(8-9-18(15)21)35-26(42)19(7-6-12-33-27(31)32)36-24(40)16(2)34-25(41)20(10-11-22(30)38)37-28(43)45-29(3,4)5/h8-9,13-14,16,19-20H,6-7,10-12H2,1-5H3,(H2,30,38)(H,34,41)(H,35,42)(H,36,40)(H,37,43)(H4,31,32,33)/t16-,19-,20-/m0/s1	C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	C29H42N8O8	Boc-Gln-Ala-Arg-AMCA		chebi:23003	chebi:47923		reaxys	8818380;	;formula	C29H42N8O8;	;pmid	24872419
chebi:98545				2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-3-ylacetyl)amino]oxan-2-yl]-N-(4-phenylphenyl)acetamide		459.538	C27H29N3O4	InChI=1S/C27H29N3O4/c31-18-25-24(30-26(32)15-19-5-4-14-28-17-19)13-12-23(34-25)16-27(33)29-22-10-8-21(9-11-22)20-6-2-1-3-7-20/h1-11,14,17,23-25,31H,12-13,15-16,18H2,(H,29,33)(H,30,32)/t23-,24+,25-/m0/s1	C1C[C@H]([C@@H](O[C@@H]1CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3)CO)NC(=O)CC4=CN=CC=C4	JZSLTRUJUOZFGD-GVAUOCQISA-N				lincs	LSM-9924;	;formula	C27H29N3O4
chebi:92481				2-[5-[(4-bromophenyl)methylthio]-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]pyridine		C1=CC=NC(=C1)C2=NN=C(N2CC3=CC=CO3)SCC4=CC=C(C=C4)Br	427.319	InChI=1S/C19H15BrN4OS/c20-15-8-6-14(7-9-15)13-26-19-23-22-18(17-5-1-2-10-21-17)24(19)12-16-4-3-11-25-16/h1-11H,12-13H2	LUJCSBDPIKBOMN-UHFFFAOYSA-N	C19H15BrN4OS				lincs	LSM-2601;	;formula	C19H15BrN4OS
chebi:71943				alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-Glcp		C23H39NO19	InChI=1S/C23H39NO19/c1-6(27)24-11-7(28)2-23(22(37)38,43-19(11)12(30)8(29)3-25)39-5-10-13(31)14(32)17(35)21(41-10)42-18-9(4-26)40-20(36)16(34)15(18)33/h7-21,25-26,28-36H,2-5H2,1H3,(H,24,27)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19+,20+,21-,23+/m0/s1	alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-Glc	633.55110	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	6'-SL	Neu5Acalpha2-6Galbeta1-4Glcbeta	6'-sialyllactose	Neu5NAcalpha2->6lactose	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	alpha-D-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucose	TYALNJQZQRNQNQ-JLYOMPFMSA-N				pmid	19443021	16465690;	;formula	C23H39NO19
chebi:29619				Liposidomycin B		1010.070	Liposidomycin B	InChI=1S/C42H67N5O21S/c1-21(2)12-10-8-6-7-9-11-13-23(63-28(51)17-22(3)16-27(49)50)18-29(52)64-25-20-45(4)31(38(56)46(5)30(25)40(57)58)35(67-41-37(68-69(60,61)62)32(53)24(19-43)65-41)36-33(54)34(55)39(66-36)47-15-14-26(48)44-42(47)59/h14-15,21-25,30-37,39,41,53-55H,6-13,16-20,43H2,1-5H3,(H,49,50)(H,57,58)(H,44,48,59)(H,60,61,62)/t22?,23?,24-,25?,30?,31?,32-,33+,34-,35?,36+,37-,39-,41+/m1/s1	LGBOBVYRTQDYBA-ZUGGQKJLSA-N	C42H67N5O21S	CC(C)CCCCCCCCC(CC(=O)OC1CN(C)C(C(O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2OS(O)(=O)=O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)C(=O)N(C)C1C(O)=O)OC(=O)CC(C)CC(O)=O				kegg	C12006;	;knapsack	C00017728;	;formula	C42H67N5O21S
chebi:18887				cyclohexa-3,5-diene-1,2-diol		C6H8O2	YDRSQRPHLBEPTP-UHFFFAOYSA-N	InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H	1,2-dihydrobenzene-1,2-diol	112.12652	cyclohexa-3,5-diene-1,2-diol	OC1C=CC=CC1O				beilstein	3233703;	;formula	C6H8O2
chebi:53268				enediyne antibiotic		enediyne	enediynes	enediyne antibiotics		chebi:53272		formula	
chebi:31834				Methylbenactyzium bromide		C21H28NO3.Br	Methylbenactyzium bromide				cas	3166-62-9;	;kegg	D01315;	;formula	C21H28NO3.Br
chebi:84300				1-myristoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion		CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\\C=C/CCCCCCCC	QZGYPUQNTDWNBR-XHYHITGYSA-N	1-tetradecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine	C37H72NO8P	689.94320	InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,35H,3-15,18-34,38H2,1-2H3,(H,41,42)/b17-16-/t35-/m1/s1	1-tetradecanoyl-2-(9Z-octadecenoyl)-sn-phosphatidylethanolamine zwitterion	PE (14:0/18:1n-9)	2-azaniumylethyl (2R)-2-{[(9Z)-octadec-9-enoyl]oxy}-3-(tetradecanoyloxy)propyl phosphate		chebi:71712	chebi:87691		formula	C37H72NO8P
chebi:82174				Isocarbamid		185.22360	InChI=1S/C8H15N3O2/c1-6(2)5-10-8(13)11-4-3-9-7(11)12/h6H,3-5H2,1-2H3,(H,9,12)(H,10,13)	SBYAVOHNDJTVPA-UHFFFAOYSA-N	CC(C)CNC(=O)N1CCNC1=O	C8H15N3O2				cas	30979-48-7;	;kegg	C19047;	;formula	C8H15N3O2
chebi:29611				Kaur-16-en-18-ol		Kaur-16-en-18-ol	C[C@@]1(CO)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)CC[C@H]12	C20H32O	InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1	ent-Kaur-16-en-19-ol	Kaurenol	288.468	TUJQVRFWMWRMIO-XRNRSJMDSA-N	(-)-Kaur-16-en-18-ol				cas	2300-11-0;	;kegg	C11872;	;knapsack	C00007360;	;formula	C20H32O
chebi:95602				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)[C@H](C)CO	OLIWWUKSUJJEPA-DFIYOIEZSA-N	InChI=1S/C26H36N6O3/c1-19-14-31(20(2)17-33)26(34)7-5-11-32-23(13-28-29-32)18-35-25(19)16-30(3)15-21-8-9-22-6-4-10-27-24(22)12-21/h4,6,8-10,12-13,19-20,25,33H,5,7,11,14-18H2,1-3H3/t19-,20+,25-/m0/s1	C26H36N6O3	480.603		chebi:24995		lincs	LSM-6981;	;formula	C26H36N6O3
chebi:85511				6-(acylmethyl)-4-hydroxy-2H-pyran-2-one		acyl tetraketide pyran-2-one	Oc1cc(CC([*])=O)oc(=O)c1	acyl tetraketide pyran-2-ones	153.11220	C7H5O4R	6-(acylmethyl)-4-hydroxy-2H-pyran-2-ones		chebi:75885	chebi:17087		pmid	15984864;	;formula	C7H5O4R
chebi:39454				cis-9-undecenoic acid		cis-Delta(9)-Undecylensaeure	184.27530	C11H20O2	(Z)-undec-9-enoic acid	InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)/b3-2-	C11:1, n-2 cis	11:1, n-2 cis	(9Z)-undec-9-enoic acid	Undec-9c-ensaeure	cis-undec-9-enoic acid	QDRSJFZQMOOSAF-IHWYPQMZSA-N	cis-Delta(9)-Undecensaeure	(Z)-9-undecenoic acid	undec-9c-enoic acid	C\\C=C/CCCCCCCC(O)=O	cis-9-undecenoic acid		chebi:39453		beilstein	1723195;	;reaxys	1723195;	;formula	C11H20O2;	;lipid_maps_instance	LMFA01030221
chebi:114286				N-phenyl-9-bicyclo[6.1.0]non-6-enecarboxamide		C16H19NO	QAUWUDWLPNVUBH-UHFFFAOYSA-N	C1CCC2C(C2C(=O)NC3=CC=CC=C3)C=CC1	241.329	InChI=1S/C16H19NO/c18-16(17-12-8-4-3-5-9-12)15-13-10-6-1-2-7-11-14(13)15/h3-6,8-10,13-15H,1-2,7,11H2,(H,17,18)		chebi:13248		lincs	LSM-25746;	;formula	C16H19NO
chebi:83569		chebi:7958		pendimethalin		N-(1-Ethylpropyl)-2,6-dinitro-3,4-xylidine	CCC(CC)Nc1c(cc(C)c(C)c1[N+]([O-])=O)[N+]([O-])=O	3,4-dimethyl-2,6-dinitro-N-(pentan-3-yl)aniline	InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3	C13H19N3O4	CHIFOSRWCNZCFN-UHFFFAOYSA-N	281.30770	N-(1-Ethylpropyl)-3,4-dimethyl-2,6-dinitrobenzenamine	Phenoxalin	Penoxyn	pendimethaline	Penoxalin	Penoxaline	N-(3-Pentyl)-3,4-dimethyl-2,6-dinitroaniline	N-(1-Ethylpropyl)-3,4-dimethyl-2,6-dinitroaniline	3,4-Dimethyl-2,6-dinitro-N-(1-ethylpropyl)aniline				wikipedia	Pendimethalin;	;pesticides	pendimethalin;	;kegg	C11019;	;formula	C13H19N3O4	281.30770;	;cas	40487-42-1;	;pmid	25398239	24688423	24007481	25145238	24240661	24293324	24587520	23646829	24183287	22983723;	;reaxys	2157711
chebi:63460				parkeol		Delta(9(11),24)-lanostadien-3beta-ol	5alpha-lanosta-9(11),24-dien-3beta-ol	InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-26,31H,9,11-14,16-19H2,1-8H3/t21-,22-,24-,25+,26+,28-,29-,30+/m1/s1	4,4,14alpha-trimethyl-5alpha-cholesta-9(11),24-dien-3beta-ol	C30H50O	lanosta-9(11),24-dien-3beta-ol	MLVSYGCURCOSKP-FXCPCPCLSA-N	[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)CCC=C(C)C	parkeol	426.71740		chebi:35348		patent	CN101633913;	;pmid	16531457	1323028	7769386	3021764	5506171	2828054	14660793	12465912	5079966	368072;	;formula	C30H50O;	;metacyc	CPD-13879
chebi:59046				N(6)-\{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl\}-6-aminohexylammonium chloride		InChI=1S/C25H36N4O3.ClH/c1-2-3-18-25(32,23(30)27-20-13-5-4-12-19-26)24(31)29(22-16-10-7-11-17-22)28-21-14-8-6-9-15-21;/h6-11,14-17,28,32H,2-5,12-13,18-20,26H2,1H3,(H,27,30);1H	Buto-NH3(+)Cl(-)	6-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanamido}hexan-1-aminium	GQHLSZVLBASHHH-UHFFFAOYSA-N	C25H37ClN4O3	[Cl-].CCCCC(O)(C(=O)NCCCCCC[NH3+])C(=O)N(Nc1ccccc1)c1ccccc1	477.03900		chebi:35779	chebi:35363		pmid	3425858;	;formula	C25H37ClN4O3
chebi:75204				(S)-3,5-dihydroxyphenylglycine zwitterion		(2S)-azaniumyl(3,5-dihydroxyphenyl)acetate	[NH3+][C@H](C([O-])=O)c1cc(O)cc(O)c1	C8H9NO4	InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1	(S)-3,5-dihydroxyphenylglycine	HOOWCUZPEFNHDT-ZETCQYMHSA-N	183.16140				formula	C8H9NO4
chebi:103936				N-(2-furanylmethyl)-2-[4-(phenylmethyl)-1-piperazinyl]-4-quinazolinamine		399.489	C24H25N5O	JRTQKLGEKVVPGF-UHFFFAOYSA-N	C1CN(CCN1CC2=CC=CC=C2)C3=NC4=CC=CC=C4C(=N3)NCC5=CC=CO5	InChI=1S/C24H25N5O/c1-2-7-19(8-3-1)18-28-12-14-29(15-13-28)24-26-22-11-5-4-10-21(22)23(27-24)25-17-20-9-6-16-30-20/h1-11,16H,12-15,17-18H2,(H,25,26,27)				lincs	LSM-15289;	;formula	C24H25N5O
chebi:64214				sertraline(1+)		C17H18Cl2N	307.23800	VGKDLMBJGBXTGI-SJCJKPOMSA-O	[H][C@]1(CC[C@H]([NH2+]C)c2ccccc12)c1ccc(Cl)c(Cl)c1	InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/p+1/t12-,17-/m0/s1	(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-aminium				formula	C17H18Cl2N
chebi:123253				3-[[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]-N-(2-furanylmethyl)propanamide		AVRLWTHPEGLUJT-UHFFFAOYSA-N	451.421	C20H16F3N3O4S	InChI=1S/C20H16F3N3O4S/c21-20(22,23)17-9-14(12-3-4-15-16(8-12)30-11-29-15)25-19(26-17)31-7-5-18(27)24-10-13-2-1-6-28-13/h1-4,6,8-9H,5,7,10-11H2,(H,24,27)	C1OC2=C(O1)C=C(C=C2)C3=CC(=NC(=N3)SCCC(=O)NCC4=CC=CO4)C(F)(F)F				lincs	LSM-34695;	;formula	C20H16F3N3O4S
chebi:29303				deuterium(.)		D	(2)H(.)	atomic deuterium	InChI=1S/H/i1+1	2.01410	YZCKVEUIGOORGS-OUBTZVSYSA-N	deuterium(.)	deuterium atom	monodeuterium	[2H]	d(+)e(-)	D(.)		chebi:29235		cas	16873-17-9;	;gmelin	17567;	;formula	D
chebi:126310				2-[(3R,6aS,8S,10aS)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		C27H32F2N2O4	486.552	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=C(C=CC(=C3)F)F)O)O[C@@H]1CC(=O)N4CCC5=CC=CC=C5C4	OFDCMTXAJHTHOC-MFYWSIJSSA-N	InChI=1S/C27H32F2N2O4/c28-21-5-7-24(29)20(11-21)14-31-15-22(32)16-34-17-26-25(31)8-6-23(35-26)12-27(33)30-10-9-18-3-1-2-4-19(18)13-30/h1-5,7,11,22-23,25-26,32H,6,8-10,12-17H2/t22-,23+,25+,26-/m1/s1				lincs	LSM-37876;	;formula	C27H32F2N2O4
chebi:22902				bisphosphoglyceric acid		bisphosphoglyceric acids	bisphosphoglyceric acid		chebi:24346		formula	
chebi:16635		chebi:13143	chebi:13144	chebi:6274		Met-tRNA(Met)		L-Methionyl-tRNA	C20H30N6O11PSR(C5H8O6PR)n	Met-tRNA(Met)	L-Methionyl-tRNA(Met)		chebi:2651		kegg	C02430;	;formula	C20H30N6O11PSR(C5H8O6PR)n
chebi:128387				[(3aR,4S,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		C18H19BrN2O3S	InChI=1S/C18H19BrN2O3S/c19-12-6-7-16-15(10-12)18-14(17(11-22)20-16)8-9-21(18)25(23,24)13-4-2-1-3-5-13/h1-7,10,14,17-18,20,22H,8-9,11H2/t14-,17-,18-/m1/s1	PXTOKMABBRVFCH-ZTFGCOKTSA-N	C1CN([C@@H]2[C@H]1[C@H](NC3=C2C=C(C=C3)Br)CO)S(=O)(=O)C4=CC=CC=C4	423.325				lincs	LSM-39942;	;formula	C18H19BrN2O3S
chebi:58111				N(5)-acyl-L-ornithine zwitterion		159.16310	[NH3+][C@@H](CCCNC([*])=O)C([O-])=O	N(5)-acyl-L-ornithine	C6H11N2O3R				formula	C6H11N2O3R
chebi:130625				[(1R)-1-(hydroxymethyl)-7-methoxy-1'-methyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-phenylmethanone		C25H29N3O3	419.517	GSJQWIMRHZMSNH-NRFANRHFSA-N	InChI=1S/C25H29N3O3/c1-27-12-10-25(11-13-27)16-28(24(30)17-6-4-3-5-7-17)21(15-29)23-22(25)19-9-8-18(31-2)14-20(19)26-23/h3-9,14,21,26,29H,10-13,15-16H2,1-2H3/t21-/m0/s1	CN1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5=CC=CC=C5				lincs	LSM-42174;	;formula	C25H29N3O3
chebi:113745				(2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		349.468	WYKJOBISBUCKND-GLJUWKHASA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CNC)[C@@H](C)CO	C19H31N3O3	InChI=1S/C19H31N3O3/c1-13-11-22(14(2)12-23)19(24)9-15-8-16(21(4)5)6-7-17(15)25-18(13)10-20-3/h6-8,13-14,18,20,23H,9-12H2,1-5H3/t13-,14+,18+/m1/s1		chebi:23665		lincs	LSM-25177;	;formula	C19H31N3O3
chebi:4357				Deguelin		Deguelin	C23H22O6	COc1cc2OC[C@H]3Oc4c(ccc5OC(C)(C)C=Cc45)C(=O)[C@H]3c2cc1OC	InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1	394.418	ORDAZKGHSNRHTD-UXHICEINSA-N		chebi:38741		cas	522-17-8;	;lincs	LSM-3368;	;kegg	C10417;	;knapsack	C00002522;	;formula	C23H22O6
chebi:67316				cocosamide A		CC(C)[C@@H]1NC(=O)C(C)(C)[C@H](CCCC=C)OC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C1=O	743.93130	DYRQQWGTDVBUND-NRYNYGQJSA-N	InChI=1S/C42H57N5O7/c1-8-9-12-23-34-42(4,5)41(53)44-36(28(2)3)40(52)46(7)33(26-30-20-15-11-16-21-30)39(51)47-24-17-22-31(47)38(50)45(6)32(25-29-18-13-10-14-19-29)37(49)43-27-35(48)54-34/h8,10-11,13-16,18-21,28,31-34,36H,1,9,12,17,22-27H2,2-7H3,(H,43,49)(H,44,53)/t31-,32-,33-,34-,36-/m0/s1	C42H57N5O7		chebi:35213		pmid	21341718;	;formula	C42H57N5O7
chebi:107000				N-[(3S,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		InChI=1S/C30H51N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h14-15,17,22-25,29,31,34H,6-13,16,18-21H2,1-5H3/t22-,23+,24-,29-/m0/s1	581.810	C30H51N3O6S	MOSVBDAIGOGSPE-MVPDCNEZSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CCCCC3		chebi:24995		lincs	LSM-18354;	;formula	C30H51N3O6S
chebi:117842				N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C	579.754	InChI=1S/C28H45N5O6S/c1-20-15-33(21(2)18-34)28(35)24-14-23(30(4)5)11-12-25(24)39-22(3)10-8-9-13-38-26(20)16-32(7)40(36,37)27-17-31(6)19-29-27/h11-12,14,17,19-22,26,34H,8-10,13,15-16,18H2,1-7H3/t20-,21+,22+,26-/m1/s1	UJYZNBPSVBHVBP-FYBXHKAZSA-N	C28H45N5O6S		chebi:24995		lincs	LSM-29291;	;formula	C28H45N5O6S
chebi:82189				Isopropalin		CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(C)C)[N+]([O-])=O	InChI=1S/C15H23N3O4/c1-5-7-16(8-6-2)15-13(17(19)20)9-12(11(3)4)10-14(15)18(21)22/h9-11H,5-8H2,1-4H3	309.36080	C15H23N3O4	NEKOXWSIMFDGMA-UHFFFAOYSA-N				cas	33820-53-0;	;kegg	C19063;	;formula	C15H23N3O4
chebi:67834				norpinguisone acetate		IUFYKFUROQQFKO-HPEXNQPKSA-N	C[C@@H]1CC[C@@]2(C)C(=O)c3ccoc3C[C@@]12COC(C)=O	[(4aR,7R,7aR)-4a,7-Dimethyl-4-oxo-4,4a,5,6,7,8-hexahydro-7aH-indeno[5,6-b]furan-7a-yl]methyl acetate	276.32760	InChI=1S/C16H20O4/c1-10-4-6-15(3)14(18)12-5-7-19-13(12)8-16(10,15)9-20-11(2)17/h5,7,10H,4,6,8-9H2,1-3H3/t10-,15+,16-/m1/s1	C16H20O4				pmid	21384863;	;formula	C16H20O4
chebi:132879				quinclorac-methyl		quinclorac methyl ester	C11H7Cl2NO2	LNKVWJBNESETCJ-UHFFFAOYSA-N	256.085	methyl 3,7-dichloroquinoline-8-carboxylate	InChI=1S/C11H7Cl2NO2/c1-16-11(15)9-8(13)3-2-6-4-7(12)5-14-10(6)9/h2-5H,1H3	methyl 3,7-bis(chloranyl)quinoline-8-carboxylate	C1(=CC=C2C(=C1C(=O)OC)N=CC(=C2)Cl)Cl		chebi:25248		cas	84087-33-2;	;pmid	27103330;	;formula	C11H7Cl2NO2
chebi:91065				sphingomyelin 16:0		C21H45N2O6P	452.301526	sphingomyelin(16:0)	SM(16:0)	*[C@@H](O)[C@@H](NC(=O)*)COP(OCC[N+](C)(C)C)(=O)[O-]	SM 16:0		chebi:64583		formula	C21H45N2O6P
chebi:16234		chebi:5594	chebi:44641	chebi:13419	chebi:13365		hydroxide		[O-][H]	InChI=1S/H2O/h1H2/p-1	hydridooxygenate(1-)	OH-	HO	oxidanide	OH(-)	17.00734	HYDROXIDE ION	hydroxide	Hydroxide ion	XLYOFNOQVPJJNP-UHFFFAOYSA-M	HO-				cas	14280-30-9;	;pdbechem	OH;	;kegg	C01328;	;gmelin	24714;	;formula	HO
chebi:89547				PC(18:3(6Z,9Z,12Z)/18:1(11Z))		Phosphatidylcholine(18:3n6/18:1n7)	PC(36:4)	Lecithin	PC(18:3w6/18:1w7)	GPCho(18:3n6/18:1n7)	FSIVQVROUQUYAU-ODKKILQESA-N	Phosphatidylcholine(36:4)	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,26,28,42H,6-13,15,18,21,23-25,27,29-41H2,1-5H3/b16-14-,19-17-,22-20-,28-26-/t42-/m1/s1	PC(18:3n6/18:1n7)	C44H80NO8P	PC aa C36:4	trimethyl(2-{[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)azanium	Phosphatidylcholine(18:3w6/18:1w7)	Phosphatidylcholine(18:3/18:1)	GPCho(18:3w6/18:1w7)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(18:3/18:1)	GPCho(36:4)	782.083	GPCho(18:3/18:1)	1-gamma-Linolenoyl-2-vaccenoyl-sn-glycero-3-phosphocholine	1-g-Linolenoyl-2-vaccenoyl-sn-glycero-3-phosphocholine		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08169;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H80NO8P;	;pmid	24023812
chebi:96530				(8S,9S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3CC3)[C@H](C)CO	BJEAXWIUXBEVDX-FRQCXROJSA-N	InChI=1S/C20H35N5O3/c1-15-10-24(16(2)13-26)20(27)5-4-8-25-18(9-21-22-25)14-28-19(15)12-23(3)11-17-6-7-17/h9,15-17,19,26H,4-8,10-14H2,1-3H3/t15-,16+,19+/m0/s1	C20H35N5O3	393.524		chebi:24995		lincs	LSM-7909;	;formula	C20H35N5O3
chebi:121599				3-[(2,4-dichlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione		C1=CC=C(C=C1)N2C(=NNC2=S)COC3=C(C=C(C=C3)Cl)Cl	C15H11Cl2N3OS	InChI=1S/C15H11Cl2N3OS/c16-10-6-7-13(12(17)8-10)21-9-14-18-19-15(22)20(14)11-4-2-1-3-5-11/h1-8H,9H2,(H,19,22)	352.240	MGYBOASQYQNJPU-UHFFFAOYSA-N				lincs	LSM-33042;	;formula	C15H11Cl2N3OS
chebi:97005				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		DXNYPMFBKGSJNE-SVMVAKDDSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)[C@H](C)CO	C24H34F3N5O3	497.555	InChI=1S/C24H34F3N5O3/c1-17-12-31(18(2)15-33)23(34)8-5-9-32-21(11-28-29-32)16-35-22(17)14-30(3)13-19-6-4-7-20(10-19)24(25,26)27/h4,6-7,10-11,17-18,22,33H,5,8-9,12-16H2,1-3H3/t17-,18+,22-/m0/s1		chebi:24995		lincs	LSM-8384;	;formula	C24H34F3N5O3
chebi:2626				Ambelline		Ambelline	331.364	C18H21NO5	CO[C@@H]1C[C@H]2N3C[C@H](O)[C@]2(C=C1)c1cc2OCOc2c(OC)c1C3	InChI=1S/C18H21NO5/c1-21-10-3-4-18-12-6-13-17(24-9-23-13)16(22-2)11(12)7-19(8-15(18)20)14(18)5-10/h3-4,6,10,14-15,20H,5,7-9H2,1-2H3/t10-,14+,15-,18+/m0/s1	QAHZAHIPKNLGAS-KZRPXEQKSA-N	(3alpha,11S)-1,2-Didehydro-3,7-dimethoxycrinan-11-ol				cas	3660-62-6;	;kegg	C08517;	;knapsack	C00001561;	;formula	C18H21NO5
chebi:101821				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(4-oxanylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone		CN1CCN(CC1)C(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3CC4CCOCC4)O	C22H39N3O5	MTMISLSQWFYTRE-MXEMCNAFSA-N	InChI=1S/C22H39N3O5/c1-23-6-8-24(9-7-23)22(27)12-19-2-3-20-21(30-19)16-29-15-18(26)14-25(20)13-17-4-10-28-11-5-17/h17-21,26H,2-16H2,1H3/t18-,19-,20+,21-/m1/s1	425.563				lincs	LSM-13183;	;formula	C22H39N3O5
chebi:122243				1-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-3-propylurea		CCCNC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CC(=O)N2CCN(CC2)C	C17H32N4O4	XCSADXMQLTVTGS-ILXRZTDVSA-N	InChI=1S/C17H32N4O4/c1-3-6-18-17(24)19-14-5-4-13(25-15(14)12-22)11-16(23)21-9-7-20(2)8-10-21/h13-15,22H,3-12H2,1-2H3,(H2,18,19,24)/t13-,14+,15+/m1/s1	356.461				lincs	LSM-33686;	;formula	C17H32N4O4
chebi:37514				purine arabinonucleoside monophosphate		purine arabinonucleoside monophosphates		chebi:26392		
chebi:74459				(R)-3-hydroxypalmitoyl-CoA		C37H66N7O18P3S	(R)-3-hydroxypalmitoyl-coenzyme A	DEHLMTDDPWDRDR-ODUGITAYSA-N	1021.94200	InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t25-,26-,30-,31-,32+,36-/m1/s1	CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(R)-3-hydroxyhexadecanoyl-coenzyme A	(R)-3-hydroxyhexadecanoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:15456	chebi:20060	chebi:85348	chebi:33184		metacyc	CPD-14920;	;formula	C37H66N7O18P3S
chebi:70460				4,6-Diene-1beta,14-dihydroxyeudesma-3-one		250.33340	ARYHWGXGRJYLNK-HUUCEWRRSA-N	CC(C)C1=CC2=C(CO)C(=O)C[C@@H](O)[C@]2(C)CC1	(4R,4aR)-4-hydroxy-1-(hydroxymethyl)-4a-methyl-7-propan-2-yl-3,4,5,6-tetrahydronaphthalen-2-one	InChI=1S/C15H22O3/c1-9(2)10-4-5-15(3)12(6-10)11(8-16)13(17)7-14(15)18/h6,9,14,16,18H,4-5,7-8H2,1-3H3/t14-,15-/m1/s1	C15H22O3				pmid	20939540;	;formula	C15H22O3
chebi:58980				N-(2,4,6-trinitrophenyl)-betaAlaGlyGly		OC(=O)CNC(=O)CNC(=O)CCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O	C13H14N6O10	GDKHLUDEBZXPQT-UHFFFAOYSA-N	N-(2,4,6-trinitrophenyl)-beta-alanylglycylglycine	414.28450	InChI=1S/C13H14N6O10/c20-10(15-5-11(21)16-6-12(22)23)1-2-14-13-8(18(26)27)3-7(17(24)25)4-9(13)19(28)29/h3-4,14H,1-2,5-6H2,(H,15,20)(H,16,21)(H,22,23)		chebi:47923		pmid	77841;	;formula	C13H14N6O10
chebi:119371				LSM-30820		GGYLTZASASDOIP-JWUQWVJQSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(28-12-8-9-13-29(28)35(32)4)27-11-7-6-10-24(27)21-42-30(22)19-34(3)43(39,40)26-16-14-25(41-5)15-17-26/h6-17,22-23,30,37H,18-21H2,1-5H3/t22-,23-,30+/m1/s1	C33H39N3O6S	605.747		chebi:46867		lincs	LSM-30820;	;formula	C33H39N3O6S
chebi:53330				2,9-diamino-5,7-bis(trimethylsilyl)benzo[a]pyrimido[2,1,6-cd]pyrrolizine-3,4,8-tricarbonitrile		InChI=1S/C22H23N7Si2/c1-30(2,3)15-7-11-16(17(26)12(15)8-23)22-28-21(27)14(10-25)18-13(9-24)20(31(4,5)6)19(11)29(18)22/h7H,26H2,1-6H3,(H2,27,28)	441.63590	VFXCJFQICVRUFT-UHFFFAOYSA-N	4,6-diamino-1,8-bis(trimethylsilyl)-5,9c-diazacyclopenta[jk]fluorene-2,3,7-tricarbonitrile	C[Si](C)(C)c1cc2c(c(N)c1C#N)c1nc(N)c(C#N)c3c(C#N)c(c2n13)[Si](C)(C)C	C22H23N7Si2				beilstein	11537290;	;formula	C22H23N7Si2
chebi:91895				3-[2-(diethylamino)ethoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one		DMZCCFMMPHJWQY-UHFFFAOYSA-N	387.599	CCN(CC)CCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C	C25H41NO2	InChI=1S/C25H41NO2/c1-5-26(6-2)15-16-28-19-11-13-24(3)18(17-19)7-8-20-21-9-10-23(27)25(21,4)14-12-22(20)24/h7,19-22H,5-6,8-17H2,1-4H3				lincs	LSM-1831;	;formula	C25H41NO2
chebi:122744				N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C24H39N3O4	CBWRNOSECAFSLQ-SPEDKVCISA-N	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)CCC)C)OC)C	433.585	InChI=1S/C24H39N3O4/c1-7-9-23(28)25-19-10-11-20-21(13-19)31-16-18(4)27(12-8-2)14-17(3)22(30-6)15-26(5)24(20)29/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,25,28)/t17-,18-,22-/m0/s1		chebi:24995		lincs	LSM-34187;	;formula	C24H39N3O4
chebi:22718				benzoates		benzoate anion		chebi:35757		
chebi:87737		chebi:45582		(R)-warfarin		(R)-4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one	C1=CC=CC2=C1C(=C(C(O2)=O)[C@H](CC(C)=O)C3=CC=CC=C3)O	4-hydroxy-3-[(1R)-3-oxo-1-phenylbutyl]-2H-chromen-2-one	C19H16O4	InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m1/s1	(R)-4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2-benzopyrone	PJVWKTKQMONHTI-OAHLLOKOSA-N	Dextrowarfarin	4-hydroxy-3-[(1R)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-2-one	308.329	(+)-warfarin		chebi:87732		cas	5543-58-8;	;pdbechem	RWF;	;reaxys	4298023;	;formula	C19H16O4;	;pmid	22493814	7354137	26161443	26142522	24962085	21949493
chebi:104115				(2S)-2-amino-N'-[(4-methyl-2,6-dioxo-5-pyrimidinylidene)methyl]-3-phenylpropanehydrazide		InChI=1S/C15H17N5O3/c1-9-11(13(21)19-15(23)18-9)8-17-20-14(22)12(16)7-10-5-3-2-4-6-10/h2-6,8,12,17H,7,16H2,1H3,(H,20,22)(H,19,21,23)/t12-/m0/s1	UZUXFDCZDBXTLQ-LBPRGKRZSA-N	CC1=NC(=O)NC(=O)C1=CNNC(=O)[C@H](CC2=CC=CC=C2)N	C15H17N5O3	315.328				lincs	LSM-15473;	;formula	C15H17N5O3
chebi:86619				fenchol		IAIHUHQCLTYTSF-DXEWVWIPSA-N	(1R,4S,6R)-1,5,5-trimethylbicyclo[2.2.1]heptan-6-ol	(1R,2R,4S)-1,3,3-trimethylnorbornan-2-ol	C10H18O	InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7?,8-,10+/m0/s1	O[C@@H]1[C@]2(CC(C1(C)C)CC2)C	154.135765196	(1R,2R,4S)-1,3,3-trimethyl-2-norbornanol				formula	C10H18O
chebi:57805				N(2)-acetyl-L-ornithine zwitterion		JRLGPAXAGHMNOL-LURJTMIESA-N	InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1	N(2)-acetyl-L-ornithine	C7H14N2O3	CC(=O)N[C@@H](CCC[NH3+])C([O-])=O	174.19770	(2S)-2-acetamido-5-ammoniopentanoate	(2S)-2-acetamido-5-azaniumylpentanoate				formula	C7H14N2O3
chebi:100732				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCC5=CC(=CC=C5)F	JTKPUOMASGTZAW-BOYVHMQCSA-N	505.538	InChI=1S/C28H28FN3O5/c29-19-3-1-2-18(10-19)15-31-26(34)14-21-13-23-22-12-20(32-27(35)11-17-6-8-30-9-7-17)4-5-24(22)37-28(23)25(16-33)36-21/h1-10,12,21,23,25,28,33H,11,13-16H2,(H,31,34)(H,32,35)/t21-,23+,25+,28-/m0/s1	C28H28FN3O5				lincs	LSM-12106;	;formula	C28H28FN3O5
chebi:106108				N-[[(4S,5S)-8-(3-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		592.702	InChI=1S/C28H33FN2O7S2/c1-19-16-31(20(2)18-32)40(35,36)28-13-8-22(21-6-5-7-23(29)14-21)15-26(28)38-27(19)17-30(3)39(33,34)25-11-9-24(37-4)10-12-25/h5-15,19-20,27,32H,16-18H2,1-4H3/t19-,20+,27+/m0/s1	OLBRUKVYTCLQEJ-ASHZAFPQSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)F)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO	C28H33FN2O7S2		chebi:35358		lincs	LSM-17469;	;formula	C28H33FN2O7S2
chebi:100001				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]ethyl]-3-oxanyl]-3-pyridinecarboxamide		C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)NC2=CC=C(C=C2)C(F)(F)F)CO)NC(=O)C3=CN=CC=C3	466.454	C22H25F3N4O4	JHFKDWZHMFMOKL-QYZOEREBSA-N	InChI=1S/C22H25F3N4O4/c23-22(24,25)15-3-5-16(6-4-15)28-21(32)27-11-9-17-7-8-18(19(13-30)33-17)29-20(31)14-2-1-10-26-12-14/h1-6,10,12,17-19,30H,7-9,11,13H2,(H,29,31)(H2,27,28,32)/t17-,18+,19+/m1/s1				lincs	LSM-11380;	;formula	C22H25F3N4O4
chebi:112450				3-[5-(4-acetylphenyl)-2-furanyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)thio]-2-propenoic acid		ZJTDNRKDJAKASB-UHFFFAOYSA-N	CC1=NC(=NN1)SC(=CC2=CC=C(O2)C3=CC=C(C=C3)C(=O)C)C(=O)O	InChI=1S/C18H15N3O4S/c1-10(22)12-3-5-13(6-4-12)15-8-7-14(25-15)9-16(17(23)24)26-18-19-11(2)20-21-18/h3-9H,1-2H3,(H,23,24)(H,19,20,21)	369.396	C18H15N3O4S		chebi:76224		lincs	LSM-23862;	;formula	C18H15N3O4S
chebi:93191				acetic acid [2-[anilino(oxo)methyl]phenyl] ester		255.269	LFQKSSGMPCWSPD-UHFFFAOYSA-N	InChI=1S/C15H13NO3/c1-11(17)19-14-10-6-5-9-13(14)15(18)16-12-7-3-2-4-8-12/h2-10H,1H3,(H,16,18)	CC(=O)OC1=CC=CC=C1C(=O)NC2=CC=CC=C2	C15H13NO3		chebi:22702		lincs	LSM-3519;	;formula	C15H13NO3
chebi:59245				5-amino-2-chlorobenzotrifluoride		ACBT	4-chloro-3-(trifluoromethyl)benzenamine	InChI=1S/C7H5ClF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2	4-chloro-alpha,alpha,alpha-trifluoro-m-toluidine	4-Chloro-3-(trifluoromethyl)aniline	C=1C(=C(C=CC1N)Cl)C(F)(F)F	3-(Trifluoromethyl)-4-chloroaniline	5-Amino-2-chlorobenzotrifluoride	C7H5ClF3N	ASPDJZINBYYZRU-UHFFFAOYSA-N	195.570	6-Chloro-3-aminobenzotrifluoride	4-chloro-3-(trifluoromethyl)aniline				beilstein	641588;	;formula	C7H5ClF3N;	;gmelin	1778143;	;cas	320-51-4;	;patent	EP2548859;	;reaxys	641588;	;pmid	8841454
chebi:105209				N,N-diethyl-5-thiophen-2-yl-2-thiophenecarboxamide		CCN(CC)C(=O)C1=CC=C(S1)C2=CC=CS2	265.397	InChI=1S/C13H15NOS2/c1-3-14(4-2)13(15)12-8-7-11(17-12)10-6-5-9-16-10/h5-9H,3-4H2,1-2H3	C13H15NOS2	IJEMYRHNCXHVIJ-UHFFFAOYSA-N				lincs	LSM-16572;	;formula	C13H15NOS2
chebi:16694		chebi:2046	chebi:20532	chebi:12098		5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one		5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one	5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one	5D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxy-2-cyclohexen-1-one	(5S,6S)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one	5D-(5/6)-5-C-(hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one	C7H10O4	OC[C@@H]1CC=C(O)C(=O)[C@H]1O	158.15190	InChI=1S/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h2,4,6,8-10H,1,3H2/t4-,6-/m0/s1	JJEJEUFVVGEVHG-NJGYIYPDSA-N		chebi:3992		kegg	C04815;	;formula	C7H10O4
chebi:118888				N-[(2R,3S,6R)-6-[2-[4-(2-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridin-4-ylacetamide		WUPYLLMMUFNJPD-AGHHOFFYSA-N	C1C[C@@H]([C@@H](O[C@H]1CCN2C=C(N=N2)C3=CC=CC=C3F)CO)NC(=O)CC4=CC=NC=C4	InChI=1S/C23H26FN5O3/c24-19-4-2-1-3-18(19)21-14-29(28-27-21)12-9-17-5-6-20(22(15-30)32-17)26-23(31)13-16-7-10-25-11-8-16/h1-4,7-8,10-11,14,17,20,22,30H,5-6,9,12-13,15H2,(H,26,31)/t17-,20+,22+/m1/s1	C23H26FN5O3	439.484				lincs	LSM-30337;	;formula	C23H26FN5O3
chebi:117726				N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C30H44N4O5	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)30(37)26-17-25(32(4)5)10-11-27(26)39-23(3)9-7-8-16-38-28(21)19-33(6)29(36)24-12-14-31-15-13-24/h10-15,17,21-23,28,35H,7-9,16,18-20H2,1-6H3/t21-,22-,23+,28-/m1/s1	540.695	BRKIAEBRDYHMFE-SQVYLTPJSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3		chebi:24995		lincs	LSM-29175;	;formula	C30H44N4O5
chebi:131020				N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		C36H55N3O6S	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CCCCC4	YKADZYQVAJPHMU-JKWBJBSGSA-N	InChI=1S/C36H55N3O6S/c1-26-14-17-32(18-15-26)46(42,43)37-31-16-19-34-33(21-31)36(41)39(28(3)25-40)22-27(2)35(44-20-10-9-11-29(4)45-34)24-38(5)23-30-12-7-6-8-13-30/h14-19,21,27-30,35,37,40H,6-13,20,22-25H2,1-5H3/t27-,28-,29-,35+/m1/s1	657.906		chebi:24995		lincs	LSM-42568;	;formula	C36H55N3O6S
chebi:58429				alpha,alpha-trehalose 6-phosphate(2-)		OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	alpha,alpha-trehalose 6-phosphate	alpha-D-glucopyranosyl 6-O-phosphonato-alpha-D-glucopyranoside	420.26050	C12H21O14P	InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1	LABSPYBHMPDTEL-LIZSDCNHSA-L				beilstein	3744918;	;formula	C12H21O14P
chebi:82040				quinoxyfen		C15H8Cl2FNO	5,7-dichloro-4-(4-fluorophenoxy)quinoline	5,7-dichloro-4-quinolyl 4-fluorophenyl ether	WRPIRSINYZBGPK-UHFFFAOYSA-N	InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H	HSDB 7946	DE 795	Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1	308.13500		chebi:35618		pesticides	quinoxyfen;	;kegg	C18892;	;formula	C15H8Cl2FNO;	;cas	124495-18-7;	;patent	EP2308303;	;reaxys	11339818;	;pmid	23534560	23182285	23175987	24674876	21337673	25306363
chebi:110367				1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-fluorophenyl)urea		498.548	InChI=1S/C26H31FN4O5/c1-30-8-10-31(11-9-30)24(33)14-19-13-21-20-12-18(6-7-22(20)36-25(21)23(15-32)35-19)29-26(34)28-17-4-2-16(27)3-5-17/h2-7,12,19,21,23,25,32H,8-11,13-15H2,1H3,(H2,28,29,34)/t19-,21+,23+,25-/m0/s1	PSOSBQVEQWFUAG-VUHNXCBZSA-N	C26H31FN4O5	CN1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)F				lincs	LSM-21816;	;formula	C26H31FN4O5
chebi:109785				2-chlorobenzoic acid [2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] ester		QDWOMEADNZNOIH-UHFFFAOYSA-N	C22H17ClO4	InChI=1S/C22H17ClO4/c1-26-17-13-11-15(12-14-17)20(24)21(16-7-3-2-4-8-16)27-22(25)18-9-5-6-10-19(18)23/h2-14,21H,1H3	380.822	COC1=CC=C(C=C1)C(=O)C(C2=CC=CC=C2)OC(=O)C3=CC=CC=C3Cl		chebi:51586		lincs	LSM-21213;	;formula	C22H17ClO4
chebi:85291				N,1,2-trioleoyl-sn-glycero-3-phosphoethanolamine(1-)		(2R)-2,3-bis{[(9Z)-octadec-9-enoyl]oxy}propyl 2-{[(9Z)-octadec-9-enoyl]amino}ethyl phosphate	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(N-(9Z-octadecenoyl))-ethanolamine	N-oleoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-)	FKSBBLIERCUNPB-WTZXFCJFSA-M	1007.47240	InChI=1S/C59H110NO9P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(61)60-52-53-67-70(64,65)68-55-56(69-59(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-66-58(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,56H,4-24,31-55H2,1-3H3,(H,60,61)(H,64,65)/p-1/b28-25-,29-26-,30-27-/t56-/m1/s1	CCCCCCCC\\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	C59H109NO9P		chebi:62537		formula	C59H109NO9P
chebi:91434				5-[1-(2-hydroxyethyl)-3-pyridin-4-yl-4-pyrazolyl]-2,3-dihydroinden-1-one oxime		C1CC(=NO)C2=C1C=C(C=C2)C3=CN(N=C3C4=CC=NC=C4)CCO	C19H18N4O2	DEZZLWQELQORIU-UHFFFAOYSA-N	InChI=1S/C19H18N4O2/c24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25/h1,3,5-8,11-12,24-25H,2,4,9-10H2	334.373				lincs	LSM-1182;	;formula	C19H18N4O2
chebi:57264				4-fluoro-L-threonine zwitterion		[NH3+][C@@H]([C@H](O)CF)C([O-])=O	C4H8FNO3	4-fluoro-L-threonine	137.10960	GTFWIYJIEXNAOL-GBXIJSLDSA-N	(2S,3S)-2-azaniumyl-4-fluoro-3-hydroxybutanoate	InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1				formula	C4H8FNO3
chebi:48991				7-methylxanthine		C6H6N4O2	PFWLFWPASULGAN-UHFFFAOYSA-N	Heteroxanthine	7-methylxanthine	166.13760	Heteroxanthin	7-methyl-3,7-dihydro-1H-purine-2,6-dione	7-Methylxanthin	InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)	3,7-dihydro-7-methyl-1H-purine-2,6-dione	Cn1cnc2[nH]c(=O)[nH]c(=O)c12				beilstein	171027;	;kegg	C16353;	;hmdb	HMDB01991;	;formula	C6H6N4O2;	;cas	552-62-5;	;reaxys	171027;	;pmid	18068204	4196487	11712316;	;knapsack	C00007326;	;metacyc	7-METHYLXANTHINE
chebi:130363				1-[(2R,3R,4S)-2-[(cyclobutylmethylamino)methyl]-4-(hydroxymethyl)-3-phenyl-1-azetidinyl]-2-(3-pyridinyl)ethanone		C23H29N3O2	C1CC(C1)CNC[C@H]2[C@H]([C@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4	InChI=1S/C23H29N3O2/c27-16-21-23(19-9-2-1-3-10-19)20(15-25-13-17-6-4-7-17)26(21)22(28)12-18-8-5-11-24-14-18/h1-3,5,8-11,14,17,20-21,23,25,27H,4,6-7,12-13,15-16H2/t20-,21+,23+/m0/s1	SGKWCGWZPXXLRV-QZNHQXDQSA-N	379.496				lincs	LSM-41912;	;formula	C23H29N3O2
chebi:49182				1,5-anhydro-D-mannitol		(2R,3S,4R,5R)-2-(hydroxymethyl)oxane-3,4,5-triol	1,5-anhydro-D-mannitol	MPCAJMNYNOGXPB-KVTDHHQDSA-N	1,5-Anhydro-mannitol	InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1	164.15648	C6H12O5	OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O				cas	492-93-3;	;beilstein	80735;	;kegg	C16538;	;formula	C6H12O5
chebi:2760				3,4,5-trimethoxyphenol		Antiarol	184.18918	COc1cc(O)cc(OC)c1OC	VTCDZPUMZAZMSB-UHFFFAOYSA-N	InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3	3,4,5-Trimethoxyphenol	C9H12O4	3,4,5-trimethoxyphenol		chebi:51683		cas	642-71-7;	;kegg	C10765;	;knapsack	C00002637;	;formula	C9H12O4;	;reaxys	1958573
chebi:95198				N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(3,5-dimethyl-1-pyrazolyl)acetamide		377.484	InChI=1S/C22H27N5O/c1-14-8-9-18(10-15(14)2)27-21-7-5-6-20(19(21)12-23-27)24-22(28)13-26-17(4)11-16(3)25-26/h8-12,20H,5-7,13H2,1-4H3,(H,24,28)	CC1=C(C=C(C=C1)N2C3=C(C=N2)C(CCC3)NC(=O)CN4C(=CC(=N4)C)C)C	UXMBDCCKVYUUQS-UHFFFAOYSA-N	C22H27N5O				lincs	LSM-6488;	;formula	C22H27N5O
chebi:109680				5-(3-nitrophenyl)-N-[[2-(1-pyrrolidinyl)anilino]-sulfanylidenemethyl]-2-furancarboxamide		InChI=1S/C22H20N4O4S/c27-21(20-11-10-19(30-20)15-6-5-7-16(14-15)26(28)29)24-22(31)23-17-8-1-2-9-18(17)25-12-3-4-13-25/h1-2,5-11,14H,3-4,12-13H2,(H2,23,24,27,31)	C1CCN(C1)C2=CC=CC=C2NC(=S)NC(=O)C3=CC=C(O3)C4=CC(=CC=C4)[N+](=O)[O-]	C22H20N4O4S	436.486	AWXTVMYBDNOCOU-UHFFFAOYSA-N				lincs	LSM-21108;	;formula	C22H20N4O4S
chebi:125294				LSM-36765		QTLBMNJSLGONIJ-UGKGYDQZSA-N	C1CC(=O)N[C@@H](COC(=O)[C@@H](CC=C1)CC(=O)NCC2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl	489.392	InChI=1S/C25H26Cl2N2O4/c26-20-10-6-17(7-11-20)15-28-24(31)14-19-4-2-1-3-5-23(30)29-22(16-33-25(19)32)18-8-12-21(27)13-9-18/h1-2,6-13,19,22H,3-5,14-16H2,(H,28,31)(H,29,30)/t19-,22-/m0/s1	C25H26Cl2N2O4		chebi:24995		lincs	LSM-36765;	;formula	C25H26Cl2N2O4
chebi:68202				asperaculin A		IOZFYMWZBPHFEH-WZQQFTANSA-N	InChI=1S/C15H20O5/c1-12(2)6-13(3)7-19-10(16)9-15(13)8(12)4-5-14(15,18)11(17)20-9/h8-9,18H,4-7H2,1-3H3/t8-,9+,13+,14+,15?/m0/s1	CC1(C)C[C@]2(C)COC(=O)[C@H]3OC(=O)[C@]4(O)CC[C@@H]1C234	rel-(2aS,4aS,6aS,9aS)-2a-hydroxy-5,5,6a-trimethyloctahydro-2H-1,8-dioxapentaleno[1,6-cd]indene-2,9(9aH)-dione	C15H20O5	280.31630		chebi:26878	chebi:37667		chemspider	26633263;	;reaxys	21729569;	;formula	C15H20O5;	;pmid	21667999
chebi:128093				1-[[(3R,9S,10S)-16-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	655.783	InChI=1S/C34H49N5O8/c1-21(2)35-34(43)38(6)18-31-22(3)17-39(23(4)19-40)32(41)27-15-25(10-12-28(27)47-24(5)9-7-8-14-44-31)36-33(42)37-26-11-13-29-30(16-26)46-20-45-29/h10-13,15-16,21-24,31,40H,7-9,14,17-20H2,1-6H3,(H,35,43)(H2,36,37,42)/t22-,23+,24+,31+/m0/s1	IOKLDKVGVLLSQI-GPYNCYNASA-N	C34H49N5O8		chebi:24995		lincs	LSM-39649;	;formula	C34H49N5O8
chebi:47899				red chlorophyll catabolite		[H]C(=O)c1[nH]c(Cc2[nH]c3\\C([C@@H](C(=O)OC)C(=O)c3c2C)=C2/N=C(/C=C3NC(=O)C(C=C)=C\\3C)[C@@H](C)[C@@H]2CCC(O)=O)c(CC)c1C	ZDEZVOKVUGXDCZ-FATBKOMMSA-N	InChI=1S/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12,14,17,21,30,36,38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/b23-12-,31-29-/t17-,21-,30+/m0/s1	3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid	626.69898	RCC	(7S,8S,10(1)R)-8-(2-carboxyethyl)-17-ethyl-19-formyl-10(1)-(methoxycarbonyl)-3,7,13,18-tetramethyl-2-vinyl-8,23-dihydro-7H-10,12-ethanobiladiene-ab-1,10(2)(21H)-dione	C35H38N4O7				beilstein	7847243;	;kegg	C18022;	;formula	C35H38N4O7
chebi:133213				alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc-(1<->1')-Cer		disialosyllactotetraosylceramide	N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucosyl-(1<->1')-ceramide	DPG	disialylparagloboside	alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp-(1<->1')-Cer	1598.620	O([C@H]1[C@@H]([C@@H](O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@H](O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)CO)O)[H])C(O)=O)[C@H]([C@H](O1)CO)O)O)[C@H]4[C@@H]([C@H]([C@H](O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O)CO)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)O)O)O)O[C@@H]4CO)NC(C)=O)O	disialosyl paragloboside	disialolactosyllactoneotetraosylceramide	C67H113N4O39R	(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranoside	NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4GlcNAcbetaGalbeta1-4GlcCer		chebi:36543		pmid	3840699	6651849	3957932	737190;	;formula	C67H113N4O39R
chebi:4019				Cyclokievitone		CC1(C)Oc2cc(O)c3C(=O)C(COc3c2C=C1)c1ccc(O)cc1O	InChI=1S/C20H18O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-8,13,21-23H,9H2,1-2H3	Cyclokievitone	AWLFGFDTGPLHKG-UHFFFAOYSA-N	C20H18O6	354.354		chebi:38741		cas	74175-82-9;	;kegg	C10207;	;knapsack	C00009558;	;formula	C20H18O6
chebi:70470				citrusoside B		InChI=1S/C36H48O15/c1-19(2)48-34-32(42)31(41)30(40)25(50-34)18-47-28(38)16-36(6,44)17-29(39)51-26(35(4,5)43)9-7-20(3)11-13-46-33-21-8-10-27(37)49-24(21)15-23-22(33)12-14-45-23/h8,10-12,14-15,19,25-26,30-32,34,40-44H,7,9,13,16-18H2,1-6H3/b20-11+/t25-,26-,30-,31+,32-,34-,36?/m1/s1	CC(C)O[C@@H]1O[C@H](COC(=O)CC(C)(O)CC(=O)O[C@H](CC\\C(C)=C\\COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O)[C@@H](O)[C@H](O)[C@H]1O	C36H48O15	720.75730	UBQMQNATXUCNPX-RCRVUDQWSA-N				pmid	20964319;	;formula	C36H48O15
chebi:130788				[(1R)-7-methoxy-9-methyl-2-(4-oxanylmethyl)-1'-(2-thiazolylmethyl)-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		482.640	InChI=1S/C26H34N4O3S/c1-28-21-11-19(32-2)3-4-20(21)24-25(28)22(14-31)30(12-18-5-8-33-9-6-18)17-26(24)15-29(16-26)13-23-27-7-10-34-23/h3-4,7,10-11,18,22,31H,5-6,8-9,12-17H2,1-2H3/t22-/m0/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)CC5=NC=CS5)CC6CCOCC6)CO	QXKOWBVDLONRKX-QFIPXVFZSA-N	C26H34N4O3S				lincs	LSM-42337;	;formula	C26H34N4O3S
chebi:121092				6-amino-5-[2-[4-(2-methoxyphenyl)-1-piperazinyl]-1-oxoethyl]-1,3-dimethylpyrimidine-2,4-dione		387.434	VWFMIURXRUMGKE-UHFFFAOYSA-N	InChI=1S/C19H25N5O4/c1-21-17(20)16(18(26)22(2)19(21)27)14(25)12-23-8-10-24(11-9-23)13-6-4-5-7-15(13)28-3/h4-7H,8-12,20H2,1-3H3	CN1C(=C(C(=O)N(C1=O)C)C(=O)CN2CCN(CC2)C3=CC=CC=C3OC)N	C19H25N5O4				lincs	LSM-32535;	;formula	C19H25N5O4
chebi:84676				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/20:0)		C61H112N2O21	(2S,3R,4E)-3-hydroxy-2-(icosanoylamino)octadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	GM3-d18:1/20:0	SIJZEDYROBAHFV-KURPOCNNSA-N	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	1209.54280	InChI=1S/C61H112N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(71)63-42(43(68)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-79-58-53(75)52(74)55(47(39-66)81-58)82-59-54(76)57(51(73)46(38-65)80-59)84-61(60(77)78)36-44(69)49(62-41(3)67)56(83-61)50(72)45(70)37-64/h32,34,42-47,49-59,64-66,68-70,72-76H,4-31,33,35-40H2,1-3H3,(H,62,67)(H,63,71)(H,77,78)/b34-32+/t42-,43+,44-,45+,46+,47+,49+,50+,51-,52+,53+,54+,55+,56+,57-,58+,59-,61-/m0/s1		chebi:36541		formula	C61H112N2O21
chebi:126123				1-[(1S,2aR,8bR)-1-(hydroxymethyl)-2-(4-oxazolylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-1-butanone		CCCC(=O)N1C[C@H]2[C@H]([C@H](N2CC3=COC=N3)CO)C4=CC=CC=C41	C19H23N3O3	InChI=1S/C19H23N3O3/c1-2-5-18(24)22-9-16-19(14-6-3-4-7-15(14)22)17(10-23)21(16)8-13-11-25-12-20-13/h3-4,6-7,11-12,16-17,19,23H,2,5,8-10H2,1H3/t16-,17+,19+/m0/s1	341.405	DJJJRMTZLLUIKB-YQVWRLOYSA-N				lincs	LSM-37690;	;formula	C19H23N3O3
chebi:96821				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		430.545	QSHHTQCGWZKCKD-WFXMLNOXSA-N	InChI=1S/C22H34N6O3/c1-17-11-28(18(2)15-29)22(30)7-5-9-27-13-20(24-25-27)16-31-21(17)14-26(3)12-19-6-4-8-23-10-19/h4,6,8,10,13,17-18,21,29H,5,7,9,11-12,14-16H2,1-3H3/t17-,18-,21-/m0/s1	C22H34N6O3	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CN=CC=C3)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8200;	;formula	C22H34N6O3
chebi:53378				poly(ethylene glycol dimethacrylate)		poly(ethyleneglycol dimethacrylate)	poly (ethylene glycol) dimethacrylate	poly(ethylene glycol dimethacrylate)	Poly(ethylene glycol dimethacrylate)	Ethylene glycol dimethacrylate homopolymer	polyethylene glycol dimethacrylate	PEG-DMA	alpha-(methacryloyloxy)-omega-methacryloylpoly(oxyethylene)	poly(ethylene glycol) dimethacrylate		chebi:46793		beilstein	9253557	10521313	10521315;	;cas	25721-76-0
chebi:122558				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C27H43N3O5/c1-6-7-26(31)28-22-8-9-23-24(14-22)35-18-20(3)30(16-21-10-12-34-13-11-21)15-19(2)25(33-5)17-29(4)27(23)32/h8-9,14,19-21,25H,6-7,10-13,15-18H2,1-5H3,(H,28,31)/t19-,20-,25+/m1/s1	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3CCOCC3)C)OC)C	NJXMLEPFNXRBQS-FHAGJXEFSA-N	C27H43N3O5	489.648		chebi:24995		lincs	LSM-34001;	;formula	C27H43N3O5
chebi:93229				2-cyano-3-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]propanoic acid ethyl ester		CCOC(=O)C(CC1=CC(=CC(=C1)OC)OC)(CC2=CC(=CC(=C2)OC)OC)C#N	HTXMZVJFAJCANG-UHFFFAOYSA-N	C23H27NO6	413.464	InChI=1S/C23H27NO6/c1-6-30-22(25)23(15-24,13-16-7-18(26-2)11-19(8-16)27-3)14-17-9-20(28-4)12-21(10-17)29-5/h7-12H,6,13-14H2,1-5H3				lincs	LSM-3565;	;formula	C23H27NO6
chebi:68878				kaempferol 3-O-alpha-L-arabinopyranosyl-7-O-alpha-L-rhamnopyranoside		InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)38-12-6-13(28)16-15(7-12)39-23(10-2-4-11(27)5-3-10)24(19(16)32)40-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3/t9-,14-,17-,18-,20+,21+,22+,25-,26-/m0/s1	564.49210	3-(alpha-L-arabinopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-deoxy-alpha-L-mannopyranoside	C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O	DQBVFTJNUYZVQL-CLFUFSEMSA-N	C26H28O14		chebi:27848	chebi:37782		pmid	22014228;	;formula	C26H28O14;	;reaxys	7676935
chebi:49131				2-deoxy-2-((18)F)fluoro-beta-D-glucose		[H][C@]1([18F])[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	181.14948	InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6-/m1/s1/i7-1	ZCXUVYAZINUVJD-RCVQEXLNSA-N	2-deoxy-2-((18)F)fluoro-beta-D-glucopyranose	C6H11FO5		chebi:49130	chebi:49128		wikipedia	Fludeoxyglucose_F-18;	;beilstein	7972575;	;formula	C6H11FO5
chebi:107373				1-[4-(5-fluoro-1,2-benzoxazol-3-yl)-1-piperidinyl]-2-[(4-methyl-2-quinolinyl)thio]ethanone		UDDGKMQBOSBVQC-UHFFFAOYSA-N	CC1=CC(=NC2=CC=CC=C12)SCC(=O)N3CCC(CC3)C4=NOC5=C4C=C(C=C5)F	C24H22FN3O2S	435.516	InChI=1S/C24H22FN3O2S/c1-15-12-22(26-20-5-3-2-4-18(15)20)31-14-23(29)28-10-8-16(9-11-28)24-19-13-17(25)6-7-21(19)30-27-24/h2-7,12-13,16H,8-11,14H2,1H3				lincs	LSM-18727;	;formula	C24H22FN3O2S
chebi:100434				(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(1-cyclopentenyl)phenyl]-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		481.652	InChI=1S/C27H35N3O3S/c1-27(2,3)34(33)30-17-21-16-22(26(32)29(4)5)28-25(24(21)23(30)13-14-31)20-12-8-11-19(15-20)18-9-6-7-10-18/h8-9,11-12,15-16,23,31H,6-7,10,13-14,17H2,1-5H3/t23-,34-/m1/s1	PGDAOJJPUPXGSS-GRMGDBHTSA-N	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC(=CC=C3)C4=CCCC4)C(=O)N(C)C	C27H35N3O3S				lincs	LSM-11809;	;formula	C27H35N3O3S
chebi:33466				monoatomic phosphorus		atomic phosphorus	P				formula	P
chebi:86897				Methoxy hydroxy stilbene carboxylic acid		InChI=1S/C16H14O4/c1-20-15-10-11(7-8-14(15)17)9-13(16(18)19)12-5-3-2-4-6-12/h2-10,17H,1H3,(H,18,19)/b13-9-	C16H14O4	C=1(C=C(C(=CC1)O)OC)/C=C(/C2=CC=CC=C2)\\C(=O)O	ARPNBQDBKNKVII-LCYFTJDESA-N	270.089208928				formula	C16H14O4
chebi:82672				pomecin A		InChI=1S/C18H20O3/c19-18(20)15-11-9-7-5-3-1-2-4-6-8-10-13-17-14-12-16-21-17/h2,4,12,14,16H,1,3,5,7,9,11,15H2,(H,19,20)/b4-2-	(9Z)-14-(2-furyl)tetradec-9-ene-11,13-diynoic acid	OC(=O)CCCCCCC\\C=C/C#CC#Cc1ccco1	(Z)-14-(furan-2-yl)tetradeca-9-en-11,13-diynoic acid	EV-086	C18H20O3	284.34960	AKBAHATYKFKXLG-RQOWECAXSA-N		chebi:26208	chebi:53339	chebi:25380		reaxys	21180385;	;formula	C18H20O3;	;pmid	24189258
chebi:90007				N-[(9Z)-3-hydroxyhexadec-9-enoyl]sphingosine-1-phosphocholine		N-[(9Z)-3-hydroxyhexadec-9-enoyl]sphing-4-enine-1-phosphocholine	LPHMSPONPQCKTL-FKUNDBCPSA-N	InChI=1S/C39H77N2O7P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(43)37(35-48-49(45,46)47-33-32-41(3,4)5)40-39(44)34-36(42)30-28-26-24-22-20-17-15-13-11-9-7-2/h17,20,29,31,36-38,42-43H,6-16,18-19,21-28,30,32-35H2,1-5H3,(H-,40,44,45,46)/b20-17-,31-29+/t36?,37-,38+/m0/s1	hydroxysphingomyeline C16:1	C16:1-OH Sphingomyelin	717.013	SM(d18:1/16:1(9Z)(OH))	(2S,3R,4E)-3-hydroxy-2-{[(9Z)-3-hydroxyhexadec-9-enoyl]amino}octadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	C(\\CCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\\C=C\\CCCCCCCCCCCCC)O)O)=C\\CCCCCC	C39H77N2O7P		chebi:85626		wikipedia	Sphingomyelin;	;hmdb	HMDB13463;	;pmid	24023812	22546835;	;formula	C39H77N2O7P
chebi:107632				5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-phenylmethoxy-1-benzopyran-4-one		WSKWDXWDFFVUKX-UHFFFAOYSA-N	COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OCC4=CC=CC=C4	C25H22O8	450.438	InChI=1S/C25H22O8/c1-29-19-10-15(9-17(26)24(19)30-2)16-13-33-18-11-20(32-12-14-7-5-4-6-8-14)25(31-3)23(28)21(18)22(16)27/h4-11,13,26,28H,12H2,1-3H3				lincs	LSM-18989;	;formula	C25H22O8
chebi:125387				5-[2-[1-(5-cyclopropyl-5-hydroxypent-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol		412.606	LWQQLNNNIPYSNX-UHFFFAOYSA-N	C27H40O3	InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3	CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C				lincs	LSM-36871;	;formula	C27H40O3
chebi:67615				5'-epichaetoviridin A		C23H25ClO6	InChI=1S/C23H25ClO6/c1-6-11(2)7-8-14-9-15-16(10-29-14)18-17(20(26)12(3)13(4)25)22(28)30-23(18,5)21(27)19(15)24/h7-13,25H,6H2,1-5H3/b8-7+/t11-,12-,13-,23-/m0/s1	432.89400	(6aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6H-furo[2,3-h]isochromene-6,8(6aH)-dione	HWSQVPGTQUYLEQ-XURDPWNDSA-N	CC[C@H](C)\\C=C\\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@H](C)O)=C3C2=CO1		chebi:37581	chebi:35681	chebi:55380	chebi:51689		pmid	21548578;	;formula	C23H25ClO6;	;reaxys	18602629
chebi:97144				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C27H34N4O5/c1-17-14-31(27(34)22-7-5-6-12-28-22)18(2)16-36-23-13-20(29-25(32)19-8-9-19)10-11-21(23)26(33)30(3)15-24(17)35-4/h5-7,10-13,17-19,24H,8-9,14-16H2,1-4H3,(H,29,32)/t17-,18-,24+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=N4	C27H34N4O5	ICZJHRYDJKYLQD-LLJLJFOGSA-N	494.584		chebi:24995		lincs	LSM-8523;	;formula	C27H34N4O5
chebi:73999		chebi:74908		1-hexadecanoyl-2-[(9Z)-hexadec-9-enoyl]-sn-glycero-3-phosphoethanolamine zwitterion		2-ammonioethyl (2R)-3-(hexadecanoyloxy)-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphate	1-hexadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphoethanolamine zwitterion	1-hexadecanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion	1-C16:0-2-C16:1(omega-7)-phosphatidylethanolamine zwitterion	1-hexadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphoethanolamine	InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34,38H2,1-2H3,(H,41,42)/b16-14-/t35-/m1/s1	689.94320	C37H72NO8P	PE(16:0/16:1(9Z))	2-ammonioethyl (2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(palmitoyloxy)propyl phosphate	1-palmitoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine zwitterion	[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\\C=C/CCCCCC	2-azaniumylethyl (2R)-3-(hexadecanoyloxy)-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphate	CZOSTDZGCCEZTJ-WMHOIYFHSA-N		chebi:71712		formula	C37H72NO8P;	;lipid_maps_instance	LMGP02011228
chebi:87066				carbanilate fungicide		carbanilate fungicides		chebi:87061		
chebi:37950				hexoprenaline				chebi:33567		
chebi:31775				Liranaftate		Liranaftate	Zefnart (TN)	C18H20N2O2S				cas	88678-31-3;	;kegg	D01550;	;formula	C18H20N2O2S
chebi:87733				3beta,12alpha-dihydroxy-5beta-cholan-24-oate		C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C	isodeoxycholate	C24H39O4	KXGVEGMKQFWNSR-OFYXWCICSA-M	InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1	3beta,12alpha-dihydroxy-5beta-cholan-24-oate	391.565		chebi:36235		pmid	26192599;	;formula	C24H39O4
chebi:120802				3-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-phenylethyl)pyrrole-2,5-dione		FTQOETJXTINDOG-UHFFFAOYSA-N	414.883	InChI=1S/C22H23ClN2O4/c1-28-17-9-8-16(14-18(17)29-2)10-12-24-20-19(23)21(26)25(22(20)27)13-11-15-6-4-3-5-7-15/h3-9,14,24H,10-13H2,1-2H3	C22H23ClN2O4	COC1=C(C=C(C=C1)CCNC2=C(C(=O)N(C2=O)CCC3=CC=CC=C3)Cl)OC				lincs	LSM-32245;	;formula	C22H23ClN2O4
chebi:51835				microthecin		InChI=1S/C6H8O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,7,9H,3-4H2	C6H8O4	2-hydroxy-2-(hydroxymethyl)-2H-pyran-3(6H)-one	OCC1(O)OCC=CC1=O	microthecin	FUJVJJBVXLPRQJ-UHFFFAOYSA-N	144.12532		chebi:131907		beilstein	6500287;	;formula	C6H8O4
chebi:46623				muonium protium oxide		HMuO	17.00723	[1H]O*	muonium protium oxide	(1)HOMu	(1)HMuO		chebi:46622		formula	HMuO
chebi:59938				ciprofloxacin dihydrochloride		1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid dihydrochloride	PWRKLYZVCZMDTC-UHFFFAOYSA-N	1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid dihydrochloride	404.26300	InChI=1S/C17H18FN3O3.2ClH/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;;/h7-10,19H,1-6H2,(H,23,24);2*1H	Cl.Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	C17H20Cl2FN3O3				formula	C17H20Cl2FN3O3
chebi:97793				1-[(1R,3S,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C31H30F3N3O5/c32-31(33,34)20-5-7-21(8-6-20)35-30(40)36-22-9-10-26-24(13-22)25-14-23(41-27(17-38)29(25)42-26)15-28(39)37-12-11-18-3-1-2-4-19(18)16-37/h1-10,13,23,25,27,29,38H,11-12,14-17H2,(H2,35,36,40)/t23-,25-,27+,29+/m0/s1	C31H30F3N3O5	C1CN(CC2=CC=CC=C21)C(=O)C[C@@H]3C[C@@H]4[C@H]([C@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)NC6=CC=C(C=C6)C(F)(F)F	HHNPVBFCYHNCMG-IBNCXQOKSA-N	581.583				lincs	LSM-9172;	;formula	C31H30F3N3O5
chebi:82789				(S)-furalaxyl		methyl N-(2,6-dimethylphenyl)-N-2-furoyl-L-alaninate	301.33710	C17H19NO4	CIEXPHRYOLIQQD-ZDUSSCGKSA-N	InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3/t13-/m0/s1	COC(=O)[C@H](C)N(C(=O)c1ccco1)c1c(C)cccc1C		chebi:82787		reaxys	23956440;	;formula	C17H19NO4
chebi:130787				2-(dimethylamino)-1-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(3-pyridinylmethyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		C27H35N5O3	477.600	LLJGYIGREYFTNE-QHCPKHFHSA-N	InChI=1S/C27H35N5O3/c1-30(2)16-24(34)31-11-8-27(9-12-31)18-32(15-19-5-4-10-28-14-19)23(17-33)26-25(27)21-7-6-20(35-3)13-22(21)29-26/h4-7,10,13-14,23,29,33H,8-9,11-12,15-18H2,1-3H3/t23-/m0/s1	CN(C)CC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CN=CC=C5				lincs	LSM-42336;	;formula	C27H35N5O3
chebi:73512				Glu-Trp		333.33920	LLEUXCDZPQOJMY-AAEUAGOBSA-N	alpha-Glu-Trp	InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1	L-alpha-Glu-L-Trp	N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	alpha-Glutamyltryptophan	L-Glu-L-Trp	L-alpha-glutamyl-L-tryptophan	oglufanide	C16H19N3O5	Glutamyltryptophan		chebi:46761		cas	38101-59-6;	;hmdb	HMDB28830;	;reaxys	5358533;	;formula	C16H19N3O5;	;pmid	11707921
chebi:27967		chebi:19132	chebi:736		11beta-hydroxyandrost-4-ene-3,17-dione		[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C)C(=O)CC[C@@]21[H]	InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1	Androst-4-ene-3,17-dione-11beta-ol	WSCUHXPGYUMQEX-KCZNZURUSA-N	4-Androsten-11beta-ol-3,17-dione	11beta-hydroxyandrost-4-ene-3,17-dione	11beta-Hydroxy-4-androstene-3,17-dione	11beta-Hydroxyandrost-4-ene-3,17-dione	C19H26O3	302.40794	4-androsten-11beta-ol-3,17-dione		chebi:47788	chebi:19168		cas	382-44-5;	;kegg	C05284;	;formula	C19H26O3;	;lipid_maps_instance	LMST02020066
chebi:65308				thionitrous acid		InChI=1S/HNOS/c2-1-3/h(H,2,3)	HNOS	HSNO	SN=O	HSN=O	nitrosothiol	nitrosomercaptan	(hydridosulfanido)oxidonitrogen	63.07900	ICRHORQIUXBEPA-UHFFFAOYSA-N	S-nitrosothiol	nitrososulfane				pmid	22741609	18327309;	;formula	HNOS;	;reaxys	13564781
chebi:7525				nerolidyl diphosphate		382.327	SDXCRASCLFBFND-SDNWHVSQSA-N	NPP	CC(C)=CCC\\C(C)=C\\CCC(C)(OP(O)(=O)OP(O)(O)=O)C=C	Nerolidyl diphosphate	C15H28O7P2	InChI=1S/C15H28O7P2/c1-6-15(5,21-24(19,20)22-23(16,17)18)12-8-11-14(4)10-7-9-13(2)3/h6,9,11H,1,7-8,10,12H2,2-5H3,(H,19,20)(H2,16,17,18)/b14-11+		chebi:37531		kegg	C06111;	;formula	C15H28O7P2
chebi:70442				2''O-acetylpolygalacin D		1251.36090	VBEBKYZOUNIPAW-HGJHJUQKSA-N	InChI=1S/C59H94O28/c1-24-41(83-47-40(73)42(30(66)20-77-47)84-51-45(74)58(76,22-62)23-79-51)39(72)44(81-25(2)63)50(80-24)85-43-35(68)29(65)19-78-49(43)87-52(75)59-14-13-53(3,4)15-27(59)26-9-10-33-54(5)16-28(64)46(86-48-38(71)37(70)36(69)31(18-60)82-48)55(6,21-61)32(54)11-12-56(33,7)57(26,8)17-34(59)67/h9,24,27-51,60-62,64-74,76H,10-23H2,1-8H3/t24-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51-,54-,55+,56+,57+,58+,59+/m0/s1	C59H94O28	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4([C@H](O)C[C@@]32C)C(=O)O[C@@H]2OC[C@H](O)[C@H](O)[C@@]2([H])O[C@@H]2O[C@@H](C)[C@]([H])(O[C@@H]3OC[C@@H](O)[C@]([H])(O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2OC(C)=O)[C@@]1(C)CO				pmid	20939516;	;formula	C59H94O28
chebi:114375				5-amino-3-[[[1-(2-furanylmethyl)-5-oxo-3-pyrrolidinyl]-oxomethoxy]methyl]thiophene-2,4-dicarboxylic acid dimethyl ester		InChI=1S/C19H20N2O8S/c1-26-18(24)14-12(15(19(25)27-2)30-16(14)20)9-29-17(23)10-6-13(22)21(7-10)8-11-4-3-5-28-11/h3-5,10H,6-9,20H2,1-2H3	C19H20N2O8S	DMANTVHHICZKIV-UHFFFAOYSA-N	436.438	COC(=O)C1=C(SC(=C1COC(=O)C2CC(=O)N(C2)CC3=CC=CO3)C(=O)OC)N				lincs	LSM-25835;	;formula	C19H20N2O8S
chebi:131083				[(3aR,4R,9bR)-1-[(2-methoxyphenyl)methyl]-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		C28H28N2O2	MENQJJQMXIRPEC-RXWNPYQGSA-N	COC1=CC=CC=C1CN2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C#CC5=CC=CC=C5)N[C@H]3CO	InChI=1S/C28H28N2O2/c1-32-27-10-6-5-9-22(27)18-30-16-15-23-26(19-31)29-25-14-13-21(17-24(25)28(23)30)12-11-20-7-3-2-4-8-20/h2-10,13-14,17,23,26,28-29,31H,15-16,18-19H2,1H3/t23-,26+,28-/m1/s1	424.535				lincs	LSM-42631;	;formula	C28H28N2O2
chebi:75143				N,O-dimethyltyramine		2-(4-methoxyphenyl)-N-methylethanamine	4-methoxy-N-methylphenethylamine	N-(p-methoxyphenethyl)methylamine	CNCCc1ccc(OC)cc1	InChI=1S/C10H15NO/c1-11-8-7-9-3-5-10(12-2)6-4-9/h3-6,11H,7-8H2,1-2H3	4-methoxy-N-methylbenzeneethanamine	165.23220	N-(4-methoxyphenethyl)methylamine	N-methyl-p-methoxyphenethylamine	JCMWSVNNSPUNER-UHFFFAOYSA-N	C10H15NO	p-methoxy-N-methylphenethylamine		chebi:35618		cas	4091-50-3;	;pmid	5357807;	;formula	C10H15NO;	;reaxys	2413387
chebi:119825				2-furanyl-[4-(4-propan-2-ylphenyl)sulfonyl-1-piperazinyl]methanone		C18H22N2O4S	InChI=1S/C18H22N2O4S/c1-14(2)15-5-7-16(8-6-15)25(22,23)20-11-9-19(10-12-20)18(21)17-4-3-13-24-17/h3-8,13-14H,9-12H2,1-2H3	CC(C)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)C3=CC=CO3	362.445	AXINTJCSUMNFQA-UHFFFAOYSA-N		chebi:35358		lincs	LSM-31269;	;formula	C18H22N2O4S
chebi:61581				beta-D-Gal-(1->3)-[beta-D-GlcNAc-(1->6)]-D-GalNAc		InChI=1S/C22H38N2O16/c1-6(27)23-11-16(32)13(29)8(3-25)38-21(11)36-5-10-15(31)19(12(20(35)37-10)24-7(2)28)40-22-18(34)17(33)14(30)9(4-26)39-22/h8-22,25-26,29-35H,3-5H2,1-2H3,(H,23,27)(H,24,28)/t8-,9-,10-,11-,12-,13-,14+,15+,16-,17+,18-,19-,20?,21-,22+/m1/s1	CC(=O)N[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	N-acetyl-beta-D-glucosaminyl-(1->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-D-galactose	beta-D-Galp-(1->3)-[beta-D-GlcpNAc-(1->6)]-D-GalpNAc	AULDNGHDBFNGGC-OQRWUEFASA-N	(Gal)1 (GalNAc)1 (GlcNAc)1	586.54090	C22H38N2O16	Galbeta1-3(GlcNacbeta1-6)GalNAc	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactopyranose				kegg	G00306;	;pmid	9234894	3360006	2055602	12950230	19443021	11964146;	;formula	C22H38N2O16;	;reaxys	10228646
chebi:63038				ammonium nitrate		Nitric acid ammonium salt (1:1)	Ammonium nitricum	Nitric acid, ammonium salt	Nitrate of ammonia	InChI=1S/NO3.H3N/c2-1(3)4;/h;1H3/q-1;/p+1	Ammonium(I) nitrate (1:1)	80.04340	Nitrate d'ammonium	[NH4+].[O-][N+]([O-])=O	Nitrato amonico	H4N2O3	DVARTQFDIMZBAA-UHFFFAOYSA-O	Norway saltpeter	Ammonium saltpeter				wikipedia	Ammonium_nitrate;	;cas	6484-52-2;	;reaxys	13203931;	;formula	H4N2O3
chebi:69437		chebi:7786		orobol		norsantal	3',4',5,7-tetrahydroxyisoflavone	5,7-dihydroxy-3-(3,4-dihydroxyphenyl)-4-1H-benzopyran-4-one	286.23630	Oc1cc(O)c2c(c1)occ(-c1ccc(O)c(O)c1)c2=O	3'-hydroxygenistein	3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one	IOYHCQBYQJQBSK-UHFFFAOYSA-N	InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19H	santol	C15H10O6	isoluteolin		chebi:55465		wikipedia	Orobol;	;kegg	C10510;	;hmdb	HMDB41658;	;formula	C15H10O6;	;lipid_maps_instance	LMPK12050251;	;cas	480-23-9;	;pmid	23698223	21312307	19637114	21848266	1734888;	;knapsack	C00002554;	;reaxys	292790
chebi:98069				LSM-9448		InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21+,22+,23+/m0/s1	YDHXSWOLXDIZHC-VCWCBOTFSA-N	C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC	C25H35N3O6	473.563		chebi:24995		lincs	LSM-9448;	;formula	C25H35N3O6
chebi:102057				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(3-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		InChI=1S/C26H31N3O6/c30-15-23-25-21(11-19(34-23)12-24(31)28-14-16-2-1-7-27-13-16)20-10-18(3-4-22(20)35-25)29-26(32)17-5-8-33-9-6-17/h1-4,7,10,13,17,19,21,23,25,30H,5-6,8-9,11-12,14-15H2,(H,28,31)(H,29,32)/t19-,21-,23+,25+/m1/s1	481.542	UAPJRYKULVRBJS-ASASOQJESA-N	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CN=CC=C5	C26H31N3O6				lincs	LSM-13417;	;formula	C26H31N3O6
chebi:50874				zinc oxide nanotube		OZn	ZnO nanotube		chebi:36560		formula	OZn
chebi:24875				iron cation		Fe	iron cations	Fe cation	iron cation				formula	Fe
chebi:50998		chebi:27042	chebi:12859	chebi:27043	chebi:12862	chebi:10706	chebi:10704	chebi:10709	chebi:65104	chebi:27046	chebi:12857		2,3-trans-enoyl CoA		trans-2,3-Dehydroacyl-CoA	trans-2-Enoyl-CoA	2,3-trans-enoyl CoA	2,3-trans-enoyl CoAs	trans-2-enoyl-CoAs	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\[*]	trans-Didehydroacyl-CoA	trans-2,3-didehydroacyl-CoA	C24H37N7O17P3SR	trans-2,3-Didehydroacyl-CoA		chebi:51006		kegg	C00658;	;formula	C24H37N7O17P3SR
chebi:132100				sodium octanoate		Natrium octanoat	Octanoic acid, sodium salt	Sodium n-octanoate	[Na+].C(CCCCCC)C(=O)[O-]	C8H15NaO2	InChI=1S/C8H16O2.Na/c1-2-3-4-5-6-7-8(9)10;/h2-7H2,1H3,(H,9,10);/q;+1/p-1	166.194	sodium octanoate	BYKRNSHANADUFY-UHFFFAOYSA-M	Sodium caprylate	Caprylic acid sodium salt				cas	1984-06-1;	;reaxys	3597723;	;formula	C8H15NaO2;	;pmid	24470225	27126474	26393372	26617041
chebi:110380				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		InChI=1S/C23H28N2O7S/c1-25(2)22(27)12-16-11-19-18-9-14(7-8-20(18)32-23(19)21(13-26)31-16)24-33(28,29)17-6-4-5-15(10-17)30-3/h4-10,16,19,21,23-24,26H,11-13H2,1-3H3/t16-,19+,21+,23-/m1/s1	C23H28N2O7S	476.545	CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)OC	OLENBHWSUKSNPF-CTZMOBNVSA-N		chebi:35358		lincs	LSM-21829;	;formula	C23H28N2O7S
chebi:52359				tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(II) chloride		InChI=1S/3C22H16N2.2ClH.Ru/c3*1-3-7-17(8-4-1)19-11-13-23-21(15-19)22-16-20(12-14-24-22)18-9-5-2-6-10-18;;;/h3*1-16H;2*1H;/q;;;;;+2/p-2	tris(4,4'-diphenyl-2,2'-bipyridine-kappa(2)N(1),N(1'))ruthenium(II) dichloride	C66H48Cl2N6Ru	1097.10000	[Cl-].[Cl-].c1ccc(cc1)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]1[Ru++]2123[N]4=CC=C(C=C4C4=CC(=CC=[N]14)c1ccccc1)c1ccccc1)c1ccccc1.c1ccc(cc1)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]31)c1ccccc1	KFUWJKDRIQIISF-UHFFFAOYSA-L				formula	C66H48Cl2N6Ru
chebi:33721				carbohydrate acid anion		carbohydrate acid anion	carbohydrate acid anions		chebi:29067		formula	
chebi:97507				LSM-8886		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO	C29H35N3O3	JEKWQBVWBTUQQJ-TYPXCFOJSA-N	473.608	InChI=1S/C29H35N3O3/c1-21-16-32(22(2)19-33)29(34)27-13-7-6-12-26(27)25-11-5-4-10-24(25)20-35-28(21)18-31(3)17-23-9-8-14-30-15-23/h4-15,21-22,28,33H,16-20H2,1-3H3/t21-,22+,28-/m0/s1		chebi:18000		lincs	LSM-8886;	;formula	C29H35N3O3
chebi:31318				Bufferin		Aspirin softam	C9H8O4.C2H4NO2.CO3.2HO.Al.Mg	BRJPWEPTDCKYHE-UHFFFAOYSA-I	Bufferin	[OH-].[OH-].[Mg++].[Al+3].[O-]C([O-])=O.NCC([O-])=O.CC(=O)Oc1ccccc1C(O)=O	InChI=1S/C9H8O4.C2H5NO2.CH2O3.Al.Mg.2H2O/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;3-1-2(4)5;2-1(3)4;;;;/h2-5H,1H3,(H,11,12);1,3H2,(H,4,5);(H2,2,3,4);;;2*1H2/q;;;+3;+2;;/p-5	399.527				cas	53664-49-6;	;kegg	C13400;	;formula	C9H8O4.C2H4NO2.CO3.2HO.Al.Mg
chebi:19784				2-trans,6-cis-farnesyl diphosphate		382.32614	VWFJDQUYCIWHTN-GNESMGCMSA-N	InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9-,15-11+	(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate	CC(C)=CCC\\C(C)=C/CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O	C15H28O7P2		chebi:50277		beilstein	9356552;	;formula	C15H28O7P2
chebi:117906				(3R)-1-[(4-methyl-5-isoquinolinyl)sulfonyl]-3-pyrrolidinamine		LEVLNVWBEBXEIX-GFCCVEGCSA-N	InChI=1S/C14H17N3O2S/c1-10-7-16-8-11-3-2-4-13(14(10)11)20(18,19)17-6-5-12(15)9-17/h2-4,7-8,12H,5-6,9,15H2,1H3/t12-/m1/s1	C14H17N3O2S	291.370	CC1=C2C(=CN=C1)C=CC=C2S(=O)(=O)N3CC[C@H](C3)N				lincs	LSM-29355;	;formula	C14H17N3O2S
chebi:73301				tirucallane		C30H54	414.74980	tirucallane	(13alpha,14beta,17alpha,20S)-lanostane	InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-30(8)25-13-14-26-27(4,5)17-10-18-28(26,6)24(25)16-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23-,24-,25+,26-,28+,29-,30+/m0/s1	[H][C@]1(CC[C@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])CC[C@@]12C)[C@@H](C)CCCC(C)C	ZQIOPEXWVBIZAV-RSKDDJKESA-N				formula	C30H54
chebi:127517				N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-2-pyridinecarboxamide		C20H23N3O4	369.415	InChI=1S/C20H23N3O4/c1-27-13-18(25)23-16(11-22-20(26)15-9-5-6-10-21-15)19(17(23)12-24)14-7-3-2-4-8-14/h2-10,16-17,19,24H,11-13H2,1H3,(H,22,26)/t16-,17-,19-/m0/s1	GTTXVUOBMUATPQ-LNLFQRSKSA-N	COCC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3				lincs	LSM-39075;	;formula	C20H23N3O4
chebi:132875				N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate		N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate	CALMUTCFVFZDOC-BHUBDZAQSA-N	InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)68(80)69(63(48-75)87-71)88-70-64(72-60(13)76)67(79)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64+,65-,66-,67-,68-,69-,70+,71-/m1/s1	ManNAc-GlcNAc-PP-undecaprenol	2-acetamido-4-O-(2-acetamido-2-deoxy-beta-D-mannopyranosyl)-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-glucopyranose	O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@@H]2NC(=O)C)O)O)CO)CO)(O)=O)(O)=O)C/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)/C)/C)/C)/C)/C)/C	C71H118N2O17P2	1333.650		chebi:16073		kegg	C04881;	;metacyc	ACETYL-ETCETERA-GLUCOSAMINYLDIPHOSPHOUND;	;formula	C71H118N2O17P2
chebi:85369				dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose		dTDP-3,4-dioxo-2,6-dideoxy-alpha-D-glucose	5'-O-{hydroxy[(hydroxy{[(2R,6R)-6-methyl-4,5-dioxooxan-2-yl]oxy}phosphoryl)oxy]phosphoryl}thymidine	InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13-/m1/s1	528.29840	C[C@H]1O[C@@H](CC(=O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	FHKRUUVTZNTHKJ-NJIBTWPXSA-N	C16H22N2O14P2	dTDP-3,4-diketo-2,6-dideoxy-alpha-D-glucose				metacyc	CPD-13952;	;pmid	21598943;	;formula	C16H22N2O14P2;	;reaxys	21897510
chebi:47416				(2R)-2-carbamimidamido-2-cyclohexyl-N-(2-\{4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl\}-2-oxoethyl)acetamide		SSSXBBASYYVGCI-HSZRJFAPSA-N	InChI=1S/C25H33Cl2N7O2/c26-18-8-4-7-17(22(18)27)20-13-19(32-33-20)15-9-11-34(12-10-15)21(35)14-30-24(36)23(31-25(28)29)16-5-2-1-3-6-16/h4,7-8,13,15-16,23H,1-3,5-6,9-12,14H2,(H,30,36)(H,32,33)(H4,28,29,31)/t23-/m1/s1	C25H33Cl2N7O2	[H]\\N=C(\\N([H])[H])N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C(=O)N1C([H])([H])C([H])([H])C([H])(c2c([H])c(nn2[H])-c2c([H])c([H])c([H])c(Cl)c2Cl)C([H])([H])C1([H])[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	2-CYCLOHEXYL-N-(2-{4-[5-(2,3-DICHLORO-PHENYL)-2H-PYRAZOL-3-YL]-PIPERIDIN-1-YL}-2-OXO-ETHYL)-2-GUANIDINO-ACETAMIDE	534.48090	(2R)-2-carbamimidamido-2-cyclohexyl-N-(2-{4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)ethanamide		chebi:23697		pdbechem	FRB;	;formula	C25H33Cl2N7O2
chebi:43955		chebi:25373	chebi:43948		molybdopterin cytosine dinucleotide		C19H26N8O13P2S2	5'-O-[{[({[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine	WKSPNQYEWZEMMI-FEFZDOOUSA-N	PTERIN CYTOSINE DINUCLEOTIDE	molybdopterin cytosine dinucleotide	H2Dtpp-mCDP	700.53538	InChI=1S/C19H26N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30)/t5-,6-,8+,10-,11-,16-,17-/m1/s1	dtpp-mCDP	[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2		chebi:37146		drugbank	DB03300;	;pdbechem	MCN;	;come	MOL000080;	;formula	700.53538	C19H26N8O13P2S2
chebi:103917				N,2-diethyl-4-benzofuro[3,2-d]pyrimidinamine		OSQRLYLQRYBSDQ-UHFFFAOYSA-N	241.289	CCC1=NC2=C(C(=N1)NCC)OC3=CC=CC=C32	InChI=1S/C14H15N3O/c1-3-11-16-12-9-7-5-6-8-10(9)18-13(12)14(17-11)15-4-2/h5-8H,3-4H2,1-2H3,(H,15,16,17)	C14H15N3O				lincs	LSM-15270;	;formula	C14H15N3O
chebi:130739				1-[[(2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	434.573	RCIJUMNSSGEJFF-WWMYMODYSA-N	InChI=1S/C23H38N4O4/c1-15(2)24-23(30)26(7)13-21-16(3)12-27(17(4)14-28)22(29)11-18-10-19(25(5)6)8-9-20(18)31-21/h8-10,15-17,21,28H,11-14H2,1-7H3,(H,24,30)/t16-,17+,21+/m1/s1	C23H38N4O4		chebi:23665		lincs	LSM-42288;	;formula	C23H38N4O4
chebi:108346				4-[2-(1-cyclohexenyl)ethyl]-1-cyclohexyl-3-pyridin-4-ylpiperazine-2,5-dione		FIWLCMQMHSJMAX-UHFFFAOYSA-N	InChI=1S/C23H31N3O2/c27-21-17-26(20-9-5-2-6-10-20)23(28)22(19-11-14-24-15-12-19)25(21)16-13-18-7-3-1-4-8-18/h7,11-12,14-15,20,22H,1-6,8-10,13,16-17H2	381.512	C1CCC(CC1)N2CC(=O)N(C(C2=O)C3=CC=NC=C3)CCC4=CCCCC4	C23H31N3O2				lincs	LSM-19722;	;formula	C23H31N3O2
chebi:1728				4'-Cinnamoylmussatioside		C34H44O16	4'-Cinnamoylmussatioside	708.705	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OC(=O)\\C=C\\c1ccccc1	YQECXCJMTXVAQP-VFGRUNSYSA-N	InChI=1S/C34H44O16/c1-17-30(49-23(37)12-9-18-5-3-2-4-6-18)31(50-33-27(41)24(38)21(36)15-45-33)29(43)34(47-17)46-16-22-25(39)26(40)28(42)32(48-22)44-14-13-19-7-10-20(35)11-8-19/h2-12,17,21-22,24-36,38-43H,13-16H2,1H3/b12-9+/t17-,21+,22+,24-,25+,26-,27+,28+,29+,30-,31-,32+,33-,34+/m0/s1				cas	110219-94-8;	;kegg	C10439;	;knapsack	C00002726;	;formula	C34H44O16
chebi:16051		chebi:8292	chebi:26171	chebi:14849		poly(ribitol phosphate)		(Ribitol phosphate)n	poly{[(1S,2S,3R)-1,2,3-trihydroxybutane-1,4-diyl]oxy(hydroxyphosphoryl)oxy}	Polyribitol phosphate	Poly-1,5-ribitol phosphate	Polyribosylribitolphosphate	Polyribose-ribitol phosphate	(C5H11O7P)n	(Ribitol phosphate)n+1	Poly(ribitol phosphate)				cas	51584-96-4;	;kegg	C00653	G10558;	;formula	(C5H11O7P)n
chebi:71708				phosphatidylethanolamine 30:4		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	PE(30:4)	C7H12NO8PR2	phosphatidylethanolamine(30:4)	269.14580	PE 30:4		chebi:64612		formula	C7H12NO8PR2
chebi:82625				Trolox		6-hydroxy-2,5,7,8-tetramethylchromane-2-carboxylic acid	Trolox C	Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(O)=O	250.29030	3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-carboxylic acid	Trolox	InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)	GLEVLJDDWXEYCO-UHFFFAOYSA-N	C14H18O4		chebi:25384		wikipedia	Trolox;	;lincs	LSM-4987;	;hmdb	HMDB38804;	;formula	C14H18O4;	;cas	53188-07-1;	;pmid	24929117	24605086	24768628	24362491	24587218	24885253	1459482	22148238;	;reaxys	5052542
chebi:71732				phosphatidylethanolamine 36:6 zwitterion		PE 36:6	C41H70NO8P	PE(36:6)	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	phosphatidylethanolamine(36:6)		chebi:64612		formula	C41H70NO8P
chebi:66308				robustaflavone 7,4',7''-trimethyl ether		NLSFVXZLJDUWJG-UHFFFAOYSA-N	COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(OC)c(c1)-c1c(OC)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1	580.53770	C33H24O10	5-hydroxy-6-[5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one	InChI=1S/C33H24O10/c1-39-19-11-21(35)31-22(36)13-26(43-28(31)12-19)17-6-9-24(40-2)20(10-17)30-27(41-3)15-29-32(33(30)38)23(37)14-25(42-29)16-4-7-18(34)8-5-16/h4-15,34-35,38H,1-3H3		chebi:25241		reaxys	19422339;	;formula	C33H24O10;	;pmid	18758121
chebi:122219				2-[(2S,3R,6R)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide		FRHMAPNXHVZDAK-KVSKMBFKSA-N	C1=CC=C(C=C1)NC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	417.407	C21H21F2N3O4	InChI=1S/C21H21F2N3O4/c22-13-6-8-16(23)18(10-13)26-21(29)25-17-9-7-15(30-19(17)12-27)11-20(28)24-14-4-2-1-3-5-14/h1-10,15,17,19,27H,11-12H2,(H,24,28)(H2,25,26,29)/t15-,17+,19+/m0/s1				lincs	LSM-33662;	;formula	C21H21F2N3O4
chebi:102419				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C23H35N3O5	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC)C	InChI=1S/C23H35N3O5/c1-7-21(27)24-17-9-10-19-18(11-17)23(29)25(5)13-20(30-6)15(3)12-26(22(28)8-2)16(4)14-31-19/h9-11,15-16,20H,7-8,12-14H2,1-6H3,(H,24,27)/t15-,16-,20-/m0/s1	433.542	ILJGMXMVVDGLNM-FTRWYGJKSA-N		chebi:24995		lincs	LSM-13770;	;formula	C23H35N3O5
chebi:124863				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		PKTRFCGFRBZOLH-UMEGOILYSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO	InChI=1S/C27H38N4O6S/c1-17(2)28-27(34)29-21-9-12-24-23(13-21)26(33)31(20(5)16-32)14-19(4)25(37-24)15-30(6)38(35,36)22-10-7-18(3)8-11-22/h7-13,17,19-20,25,32H,14-16H2,1-6H3,(H2,28,29,34)/t19-,20-,25-/m1/s1	546.681	C27H38N4O6S		chebi:35358		lincs	LSM-36305;	;formula	C27H38N4O6S
chebi:93103				2-chloro-7-methoxy-10H-phenothiazine		VGCKEWCZFDSELD-UHFFFAOYSA-N	COC1=CC2=C(C=C1)NC3=C(S2)C=CC(=C3)Cl	InChI=1S/C13H10ClNOS/c1-16-9-3-4-10-13(7-9)17-12-5-2-8(14)6-11(12)15-10/h2-7,15H,1H3	C13H10ClNOS	263.744				lincs	LSM-3405;	;formula	C13H10ClNOS
chebi:82517				1a,11b-Dihydro-4,9-dimethylbenz[a]anthra[3,4-b]oxirene		272.34040	Cc1c2ccccc2c(C)c2c3C=CC4OC4c3ccc12	C20H16O	InChI=1S/C20H16O/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18-20(17)21-18/h3-10,18,20H,1-2H3	UZKWBBZEYBCHIN-UHFFFAOYSA-N				kegg	C19489;	;formula	C20H16O
chebi:3229				Butabarbital sodium		Butabarbital sodium	C10H15N2O3.Na				cas	143-81-7;	;kegg	D00699;	;formula	C10H15N2O3.Na
chebi:105558				1-[(1-ethyl-3-methyl-4-pyrazolyl)methyl]-N-[4-(2-fluorophenoxy)phenyl]-4-piperidinecarboxamide		InChI=1S/C25H29FN4O2/c1-3-30-17-20(18(2)28-30)16-29-14-12-19(13-15-29)25(31)27-21-8-10-22(11-9-21)32-24-7-5-4-6-23(24)26/h4-11,17,19H,3,12-16H2,1-2H3,(H,27,31)	KDXXZHBZHFASCN-UHFFFAOYSA-N	436.523	CCN1C=C(C(=N1)C)CN2CCC(CC2)C(=O)NC3=CC=C(C=C3)OC4=CC=CC=C4F	C25H29FN4O2		chebi:35618		lincs	LSM-16921;	;formula	C25H29FN4O2
chebi:3718				cirsilineol		COc1cc(ccc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1	5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one	InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3	C18H16O7	344.31540	VKOSQMWSWLZQPA-UHFFFAOYSA-N		chebi:27124		wikipedia	Cirsilineol;	;kegg	C10032;	;formula	C18H16O7;	;lipid_maps_instance	LMPK12111249;	;cas	41365-32-6;	;pmid	25295671	24689280;	;knapsack	C00013595;	;reaxys	1355108
chebi:31170				O-acetyltropine		Acetyltropine	CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(C)=O	C10H17NO2	endo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol acetate (ester)	183.24750	(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl acetate	InChI=1S/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/t8-,9+,10+	MDIDMOWWLBGYPG-MYJAWHEDSA-N	3-Acetyltropine		chebi:52656		cas	3423-27-6;	;knapsack	C00025551;	;formula	C10H17NO2
chebi:28630		chebi:1511	chebi:11818	chebi:20048	chebi:20031		3-hydroxypyridin-4(1H)-one		3-hydroxypyridine-4-one	3-Hydroxy-4(1H)-pyridinone	3-Hydroxypyridin-4(1H)-one	3-Hydroxy-4H-pyrid-4-one	ZCUUVWCJGRQCMZ-UHFFFAOYSA-N	InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)	C5H5NO2	O=C1C=CNC=C1O	3-hydroxy-4-pyridone	3-hydroxypyridin-4(1H)-one	111.099	3-hydroxy-4(1H)-pyridinone				beilstein	1524343;	;cas	1121-23-9;	;kegg	C03927;	;formula	C5H5NO2
chebi:123998				N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		NJHUJZWBYRHXDV-VKIDHGPPSA-N	InChI=1S/C29H38ClN3O6S/c1-19-16-33(20(2)18-34)29(36)25-15-23(31-28(35)21-7-5-4-6-8-21)11-14-26(25)39-27(19)17-32(3)40(37,38)24-12-9-22(30)10-13-24/h9-15,19-21,27,34H,4-8,16-18H2,1-3H3,(H,31,35)/t19-,20+,27-/m0/s1	C29H38ClN3O6S	592.149	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO		chebi:35358		lincs	LSM-35440;	;formula	C29H38ClN3O6S
chebi:103356				1-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		492.652	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CNC	C26H44N4O5	DGSOXKKLHVIDDH-FIXDAVPBSA-N	InChI=1S/C26H44N4O5/c1-17(2)28-26(33)29-21-10-11-23-22(13-21)25(32)30(19(4)16-31)15-18(3)24(14-27-6)34-12-8-7-9-20(5)35-23/h10-11,13,17-20,24,27,31H,7-9,12,14-16H2,1-6H3,(H2,28,29,33)/t18-,19-,20-,24+/m1/s1		chebi:24995		lincs	LSM-14700;	;formula	C26H44N4O5
chebi:47978				N-acetylmuramate		2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucose	C11H18NO8		chebi:33985		formula	C11H18NO8
chebi:129165				1-[(2S,3R)-6-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-2-(dimethylamino)ethanone		LAHXHGTTXREXQF-IFMALSPDSA-N	InChI=1S/C23H27F2N3O2/c1-26(2)12-21(30)28-20(13-29)22(16-6-4-3-5-7-16)23(28)14-27(15-23)11-17-10-18(24)8-9-19(17)25/h3-10,20,22,29H,11-15H2,1-2H3/t20-,22-/m1/s1	CN(C)CC(=O)N1[C@@H]([C@H](C12CN(C2)CC3=C(C=CC(=C3)F)F)C4=CC=CC=C4)CO	415.477	C23H27F2N3O2				lincs	LSM-40716;	;formula	C23H27F2N3O2
chebi:96794				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)8-5-9-31-13-21(28-29-31)16-35-22(17)14-30(3)12-19-6-4-7-20(10-19)24(25,26)27/h4,6-7,10,13,17-18,22,33H,5,8-9,11-12,14-16H2,1-3H3/t17-,18+,22+/m0/s1	C24H34F3N5O3	497.555	KWAFQNIHTBJTFB-NJNPRVFISA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-8173;	;formula	C24H34F3N5O3
chebi:5300				Geniposide pentaacetate		InChI=1S/C27H34O15/c1-12(28)35-9-17-7-8-18-19(25(33)34-6)10-37-26(21(17)18)42-27-24(40-16(5)32)23(39-15(4)31)22(38-14(3)30)20(41-27)11-36-13(2)29/h7,10,18,20-24,26-27H,8-9,11H2,1-6H3/t18-,20-,21-,22-,23+,24-,26+,27+/m1/s1	C27H34O15	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]2[C@@H]1CC=C2COC(C)=O	Geniposide pentaacetate	598.551	LKXMXUPYWQQHNY-JPGAYEHLSA-N	Pentaacetyl geniposide				cas	49776-64-9;	;kegg	C11639;	;formula	C27H34O15
chebi:102238				LSM-13594		InChI=1S/C30H37N5O5S/c1-20-14-35(21(2)17-36)30(37)29-28(24-12-8-9-13-25(24)34(29)5)23-11-7-6-10-22(23)18-40-26(20)15-33(4)41(38,39)27-16-32(3)19-31-27/h6-13,16,19-21,26,36H,14-15,17-18H2,1-5H3/t20-,21-,26-/m0/s1	C30H37N5O5S	NRKUZRFIJSCRHL-WOVHNISZSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)C5=CC=CC=C5N2C)[C@@H](C)CO	579.713		chebi:46867		lincs	LSM-13594;	;formula	C30H37N5O5S
chebi:79988				Sobetirome		C20H24O4	CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O	GC-1	QNAZTOHXCZPOSA-UHFFFAOYSA-N	InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)	328.40220				cas	211110-63-3;	;pdbechem	B72;	;kegg	C15618	D09381;	;formula	C20H24O4
chebi:36372				vobasan		294.43392	C20H26N2	[H]\\C(C)=C1/CN(C)[C@]2([H])Cc3c(CC[C@]1([H])[C@]2([H])C)[nH]c1ccccc31	InChI=1S/C20H26N2/c1-4-14-12-22(3)20-11-17-16-7-5-6-8-18(16)21-19(17)10-9-15(14)13(20)2/h4-8,13,15,20-21H,9-12H2,1-3H3/b14-4-/t13-,15+,20+/m0/s1	vobasan	IXXKGILOHWFLII-WASXRUECSA-N				formula	C20H26N2
chebi:94253				LSM-4876		519.598	PLKUYFLKWJFBTD-UHFFFAOYSA-N	InChI=1S/C25H21N5O4S2/c1-14-9-16-10-20-21(34-8-7-33-20)11-19(16)30-23(14)28-29-25(30)36-13-22(31)27-24-26-18(12-35-24)15-3-5-17(32-2)6-4-15/h3-6,9-12H,7-8,13H2,1-2H3,(H,26,27,31)	CC1=CC2=CC3=C(C=C2N4C1=NN=C4SCC(=O)NC5=NC(=CS5)C6=CC=C(C=C6)OC)OCCO3	C25H21N5O4S2				lincs	LSM-4876;	;formula	C25H21N5O4S2
chebi:67417				cryptocaryol B		(2R,4R,6S,8S,10S)-2,4,6,8-tetrahydroxy-1-[(2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl]pentacosan-10-yl acetate	C32H58O8	CCCCCCCCCCCCCCC[C@@H](C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H]1CC=CC(=O)O1)OC(C)=O	JUDSGWKIMNPKNH-XSFYONRBSA-N	InChI=1S/C32H58O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-30(39-25(2)33)23-28(36)21-26(34)20-27(35)22-29(37)24-31-18-16-19-32(38)40-31/h16,19,26-31,34-37H,3-15,17-18,20-24H2,1-2H3/t26-,27+,28-,29+,30-,31+/m0/s1	570.79810		chebi:47622	chebi:75885		reaxys	23730162;	;formula	C32H58O8;	;pmid	21539301	23750754
chebi:102704				2-[(2S,4aS,12aS)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide		C30H32FN3O7S	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC(=CC=C5)OC	597.657	InChI=1S/C30H32FN3O7S/c1-34-25-12-11-22(16-29(35)32-17-19-6-5-7-21(14-19)39-2)41-27(25)18-40-26-13-10-20(15-23(26)30(34)36)33-42(37,38)28-9-4-3-8-24(28)31/h3-10,13-15,22,25,27,33H,11-12,16-18H2,1-2H3,(H,32,35)/t22-,25-,27+/m0/s1	MRUYUJCJGOFQDV-RIACCQAKSA-N		chebi:35358		lincs	LSM-14051;	;formula	C30H32FN3O7S
chebi:43691				1-deoxy-1-[(5-nitroso-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-D-ribito		[H]OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])N([H])c1n([H])c(=O)n([H])c(=O)c1N=O	290.23022	5-NITROSO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE	YMWIHKCBRFEJMH-RPDRRWSUSA-N	1-deoxy-1-[(5-nitroso-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-D-ribitol	C9H14N4O7	InChI=1S/C9H14N4O7/c14-2-4(16)6(17)3(15)1-10-7-5(13-20)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H3,10,11,12,18,19)/t3-,4+,6-/m0/s1				pdbechem	LMZ;	;formula	C9H14N4O7
chebi:72756				kanamycin X(3+)		488.50720	(1S,2R,3R,4S,6R)-4,6-diazaniumyl-3-(alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-azaniumyl-3-deoxy-alpha-D-glucopyranoside	InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1	C18H38N3O12	kanamycin X trication	kanamycin X	OHNBRQGGOHMIAP-NOAMYHISSA-Q	[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O				metacyc	CPD-4824;	;formula	C18H38N3O12;	;pmid	21983602
chebi:53207				all-trans-1,6-seco-1,2-didehydroretinal		15-apo-8-caroten-15-al	gamma-retinal	LQAJUQDHCUNJJY-OVWFGJEDSA-N	InChI=1S/C20H28O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h7-9,11-16H,6,10H2,1-5H3/b12-7+,14-8+,18-11+,19-13+,20-15+	C20H28O	284.43570	(2E,4E,6E,8E,10E)-3,7,11,15-tetramethylhexadeca-2,4,6,8,10,14-hexaenal	CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=O	15-apo-all-trans-lycopin-15-al	1,6-seco-1,2-didehydroretinal	all-trans-1,6-seco-1,2-didehydroretinal		chebi:26534		beilstein	1959905;	;pmid	15686550;	;formula	C20H28O
chebi:93276				LSM-3627		C1=CC=C2C(=C1)C3=C4C(=C5C6=CC=CC=C6NC5=C3N2)C(=O)NC4=O	325.321	KAJXOWFGKYKMMZ-UHFFFAOYSA-N	C20H11N3O2	InChI=1S/C20H11N3O2/c24-19-15-13-9-5-1-3-7-11(9)21-17(13)18-14(16(15)20(25)23-19)10-6-2-4-8-12(10)22-18/h1-8,21-22H,(H,23,24,25)				lincs	LSM-3627;	;formula	C20H11N3O2
chebi:78767				nelfinavir(1+)		InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/p+1/t22-,23+,26-,27-,29+/m0/s1	568.79000	C32H46N3O4S	QAGYKUNXZHXKMR-HKWSIXNMSA-O	nelfinavir cation	Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C	(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinolinium				formula	C32H46N3O4S
chebi:128123				LSM-39678		385.568	CCC1=CSC(=N1)N2[C@@H]([C@@H]([C@H]2CO)C3=CC=C(C=C3)C=CC)CNC(C)C	C22H31N3OS	JGSPVHKLUFJULS-NJYVYQBISA-N	InChI=1S/C22H31N3OS/c1-5-7-16-8-10-17(11-9-16)21-19(12-23-15(3)4)25(20(21)13-26)22-24-18(6-2)14-27-22/h5,7-11,14-15,19-21,23,26H,6,12-13H2,1-4H3/t19-,20-,21+/m1/s1				lincs	LSM-39678;	;formula	C22H31N3OS
chebi:114687				5-bromo-3-ethyl-1H-indole-2-carboxylic acid		CCC1=C(NC2=C1C=C(C=C2)Br)C(=O)O	C11H10BrNO2	268.107	VDWBOEDWXSJGGH-UHFFFAOYSA-N	InChI=1S/C11H10BrNO2/c1-2-7-8-5-6(12)3-4-9(8)13-10(7)11(14)15/h3-5,13H,2H2,1H3,(H,14,15)		chebi:46867		lincs	LSM-26149;	;formula	C11H10BrNO2
chebi:39923				3-(5-\{[4-(aminomethyl)piperidin-1-yl]methyl\}-1H-indol-2-yl)quinolin-2(1H)-one		3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE	C24H26N4O	386.48960	3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)quinolin-2(1H)-one				pdbechem	373;	;formula	C24H26N4O
chebi:120428				2-[[2-(phenoxymethyl)-4-quinazolinyl]thio]acetic acid methyl ester		COC(=O)CSC1=NC(=NC2=CC=CC=C21)COC3=CC=CC=C3	C18H16N2O3S	340.398	HZNMMECHTLICIS-UHFFFAOYSA-N	InChI=1S/C18H16N2O3S/c1-22-17(21)12-24-18-14-9-5-6-10-15(14)19-16(20-18)11-23-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3				lincs	LSM-31871;	;formula	C18H16N2O3S
chebi:91194				3-[(\{4-[4-(\{[1-(2-chlorophenyl)ethoxy]carbonyl\}amino)-3-methyl-1,2-oxazol-5-yl]phenyl\}methyl)sulfanyl]propanoic acid		3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid	474.959	N(C(=O)OC(C)C1=CC=CC=C1Cl)C2=C(C=3C=CC(CSCCC(=O)O)=CC3)ON=C2C	LLIFMNUXGDHTRO-UHFFFAOYSA-N	InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)	C23H23ClN2O5S		chebi:23003	chebi:16385	chebi:25384		lincs	LSM-5013;	;formula	C23H23ClN2O5S
chebi:124029				N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		605.788	C31H47N3O7S	InChI=1S/C31H47N3O7S/c1-22-19-34(23(2)21-35)31(36)28-18-25(32(4)5)11-16-29(28)41-24(3)10-8-9-17-40-30(22)20-33(6)42(37,38)27-14-12-26(39-7)13-15-27/h11-16,18,22-24,30,35H,8-10,17,19-21H2,1-7H3/t22-,23+,24-,30-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC	OKIGVZMNGZVCJM-PUMORYBASA-N		chebi:24995		lincs	LSM-35471;	;formula	C31H47N3O7S
chebi:76609				ACT-132577		NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1	C16H14Br2N6O4S	InChI=1S/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24)	DKULOVKANLVDEA-UHFFFAOYSA-N	546.19300	N-[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]sulfuric diamide		chebi:35618		patent	US2008233188	WO2007119214	WO2008026156;	;pmid	18780830	21541781	23817130	23900878	24122797	22189899	23568224	19765655;	;formula	C16H14Br2N6O4S;	;reaxys	11340634
chebi:107889				5-[[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]thio]methyl]-2-phenylthiazole		C21H18N4O2S2	DPJAHZOGWFLFRF-UHFFFAOYSA-N	CN1C(=NN=C1SCC2=CN=C(S2)C3=CC=CC=C3)C4COC5=CC=CC=C5O4	InChI=1S/C21H18N4O2S2/c1-25-19(18-12-26-16-9-5-6-10-17(16)27-18)23-24-21(25)28-13-15-11-22-20(29-15)14-7-3-2-4-8-14/h2-11,18H,12-13H2,1H3	422.526				lincs	LSM-19266;	;formula	C21H18N4O2S2
chebi:119492				N-[[(4S,5R)-8-(4-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide		C22H29FN2O6S2	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	COMCBBHOXAZBGZ-QYWGDWMGSA-N	500.607	InChI=1S/C22H29FN2O6S2/c1-15-12-25(16(2)14-26)33(29,30)22-10-7-18(17-5-8-19(23)9-6-17)11-20(22)31-21(15)13-24(3)32(4,27)28/h5-11,15-16,21,26H,12-14H2,1-4H3/t15-,16-,21-/m0/s1				lincs	LSM-30939;	;formula	C22H29FN2O6S2
chebi:105165				2-benzamido-4,5-dihydrobenzo[g][1]benzothiole-3-carboxamide		PRUNCWGAVNDIEF-UHFFFAOYSA-N	C1CC2=C(C3=CC=CC=C31)SC(=C2C(=O)N)NC(=O)C4=CC=CC=C4	InChI=1S/C20H16N2O2S/c21-18(23)16-15-11-10-12-6-4-5-9-14(12)17(15)25-20(16)22-19(24)13-7-2-1-3-8-13/h1-9H,10-11H2,(H2,21,23)(H,22,24)	C20H16N2O2S	348.420				lincs	LSM-16528;	;formula	C20H16N2O2S
chebi:88994				TG(18:1(11Z)/16:0/20:4(5Z,8Z,11Z,14Z))[iso6]		C57H100O6	TAG(18:1n7/16:0/20:4n6)	TG(18:1n7/16:0/20:4n6)	Tracylglycerol(54:5)	InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16,19-20,23,25,27,30,33,38,41,54H,4-15,17-18,21-22,24,26,28-29,31-32,34-37,39-40,42-53H2,1-3H3/b19-16-,23-20-,27-25-,33-30-,41-38-/t54-/m1/s1	TAG(54:5)	1-Vaccenoyl-2-palmitoyl-3-arachidonoyl-glycerol	Triacylglycerol	Tracylglycerol(18:1w7/16:0/20:4w6)	TG(18:1w7/16:0/20:4w6)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O	TG(54:5)	TAG(18:1/16:0/20:4)	(2R)-2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	TG(18:1/16:0/20:4)	Tracylglycerol(18:1/16:0/20:4)	TAG(18:1w7/16:0/20:4w6)	MZKZFZRBZNYKEI-JHELZGSHSA-N	Tracylglycerol(18:1n7/16:0/20:4n6)	Triglyceride	881.402		chebi:17855		hmdb	HMDB10441;	;pmid	20671299;	;formula	C57H100O6
chebi:76288				2,6-diaminotoluene		122.16770	2,6-tolylenediamine	C7H10N2	InChI=1S/C7H10N2/c1-5-6(8)3-2-4-7(5)9/h2-4H,8-9H2,1H3	2,6-DAT	Cc1c(N)cccc1N	toluene-2,6-diamine	2-methyl-1,3-benzenediamine	RLYCRLGLCUXUPO-UHFFFAOYSA-N	2,6-diamino-1-methylbenzene	2-methyl-m-phenylenediamine	2-methylbenzene-1,3-diamine	2-methyl-1,3-phenylenediamine	2,6-toluylenediamine	o-toluene diamine	EINECS 212-513-9				cas	823-40-5;	;hmdb	HMDB41801;	;reaxys	2079476;	;formula	C7H10N2;	;pmid	7678174	20026473	7761993	7586147	2575496	1747922
chebi:28792		chebi:23275	chebi:4836		erucic acid		C22H42O2	22:1omega9	cis-13-Docosenoic acid	docos-13c-enoic acid	InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-	(Z)-13-docosenoic acid	cis-eruic acid	Erucic acid	CCCCCCCC\\C=C/CCCCCCCCCCCC(O)=O	Erucasaeure	13-cis-docosenoic acid	DPUOLQHDNGRHBS-KTKRTIGZSA-N	338.56770	(13Z)-docos-13-enoic acid	(13Z)-13-docosenoic acid	(13Z)-Docosenoic acid	cis-Delta(13)-docosenoic acid	(Z)-docos-13-enoic acid	C22:1n-9		chebi:36031		wikipedia	Erucic_acid;	;kegg	C08316;	;formula	C22H42O2;	;lipid_maps_instance	LMFA01030089;	;beilstein	1728049;	;metacyc	CPD-14292;	;knapsack	C00001217;	;pmid	7847331	1170010;	;cas	112-86-7;	;hmdb	HMDB02068;	;gmelin	177365;	;reaxys	1728049
chebi:115455				N-(thiophen-2-ylmethylideneamino)-1H-indole-7-carboxamide		269.323	InChI=1S/C14H11N3OS/c18-14(17-16-9-11-4-2-8-19-11)12-5-1-3-10-6-7-15-13(10)12/h1-9,15H,(H,17,18)	C14H11N3OS	CKCOVVRZIBGGEZ-UHFFFAOYSA-N	C1=CC2=C(C(=C1)C(=O)NN=CC3=CC=CS3)NC=C2		chebi:46921		lincs	LSM-26912;	;formula	C14H11N3OS
chebi:83632				2-(butan-2-yl)-4,6-dinitrophenol		InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3	CCC(C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O	OWZPCEFYPSAJFR-UHFFFAOYSA-N	C10H12N2O5	240.21270	2-(butan-2-yl)-4,6-dinitrophenol		chebi:39352		formula	C10H12N2O5
chebi:64139				(2R,3S)-EHNA hydrochloride		313.82600	erythro-9-(2-hydroxy-3-nonyl)adenine hydrochloride	C14H24ClN5O	(2R,3S)-9-(2-hydroxy-3-nonyl)adenine hydrochloride	(R,S)-6-amino-beta-hexyl-alpha-methyl-9H-purine-9-ethanol hydrochloride	InChI=1S/C14H23N5O.ClH/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19;/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17);1H/t10-,11+;/m1./s1	(2R,3S)-3-(6-amino-9H-purin-9-yl)nonan-2-ol hydrochloride	VVDXNJRUNJMYOZ-DHXVBOOMSA-N	(2R,3S)-3-(adenin-9-yl)-2-nonanol hydrochloride	(2R,3S)-EHNA.HCl	Cl.CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12				reaxys	4729841;	;formula	C14H24ClN5O
chebi:106710				4-fluoro-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C27H34FN3O5	UMCPMTYKFZLTFT-HOOSLVGPSA-N	InChI=1S/C27H34FN3O5/c1-6-25(32)31-14-17(2)24(35-5)15-30(4)27(34)22-12-11-21(13-23(22)36-16-18(31)3)29-26(33)19-7-9-20(28)10-8-19/h7-13,17-18,24H,6,14-16H2,1-5H3,(H,29,33)/t17-,18+,24+/m0/s1	499.575	CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@H]1C)C)OC)C		chebi:24995		lincs	LSM-18067;	;formula	C27H34FN3O5
chebi:12194		chebi:53052		6-(N-acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol		[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OC([*])=O	6-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-1-O-(3-sn-phosphatidyl)-1D-myo-inositol	591.41120	6-(N-Acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol	C19H30NO18PR2		chebi:12195		kegg	C01288	G00143;	;formula	C19H30NO18PR2
chebi:123511				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]acetamide		CC(C)NC(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CC(=O)NC2CC3=CC=CC=C3C2	389.489	VEDLKNWKQGCWOE-GUDVDZBRSA-N	InChI=1S/C21H31N3O4/c1-13(2)22-21(27)24-18-8-7-17(28-19(18)12-25)11-20(26)23-16-9-14-5-3-4-6-15(14)10-16/h3-6,13,16-19,25H,7-12H2,1-2H3,(H,23,26)(H2,22,24,27)/t17-,18-,19-/m1/s1	C21H31N3O4				lincs	LSM-34953;	;formula	C21H31N3O4
chebi:118149				N-[2-[(2R,5R,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide		UXNIMKIHWHNNEY-DJIMGWMZSA-N	InChI=1S/C18H25FN2O5S/c19-13-2-1-3-15(10-13)27(24,25)21-16-7-6-14(26-17(16)11-22)8-9-20-18(23)12-4-5-12/h1-3,10,12,14,16-17,21-22H,4-9,11H2,(H,20,23)/t14-,16-,17-/m1/s1	C1C[C@H]([C@H](O[C@H]1CCNC(=O)C2CC2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	400.467	C18H25FN2O5S				lincs	LSM-29598;	;formula	C18H25FN2O5S
chebi:40583		chebi:40577	chebi:22369		alpha-D-GalpA-(1->4)-alpha-D-GalpA		(alpha-D-galactopyranosyluronic acid)-(1->4)-alpha-D-galactopyranuronic acid	C12H18O13	alpha-D-galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronic acid	alpha-D-GalA-(1->4)-alpha-D-GalA	4-O-alpha-D-Galactopyranuronosyl-alpha-D-galactopyranuronic acid	alpha-D-galacturonosyl-(1->4)-alpha-D-galacturonic acid	Digalacturonic acid	4-O-alpha-D-galactopyranuronosyl-alpha-D-galactopyranuronic acid	InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-/m0/s1	O-(alpha-D-Galactopyranosyluronic acid)-(1-4)-alpha-D-galactopyranuronic acid	O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O	370.26352	pectin disaccharide	IGSYEZFZPOZFNC-MMGXBETBSA-N	4-O-(alpha-D-galactopyranosyluronic acid)-alpha-D-galactopyranuronic acid	DIGALACTURONIC ACID	alpha-D,alpha-D-digalacturonic acid		chebi:33809		cas	28144-27-6;	;pdbechem	AD0;	;pmid	7954511;	;formula	C12H18O13	370.26352;	;reaxys	1442091
chebi:46645				isobutanol		InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3	1-Hydroxymethylpropane	iso-butyl alcohol	CC(C)CO	i-Butanol	2-Methyl-1-propanol	2-methyl-1-propanol	isopropylcarbinol	isobutyl alcohol	2-methylpropan-1-ol	isobutanol	ZXEKIIBDNHEJCQ-UHFFFAOYSA-N	1-hydroxymethylpropane	C4H10O	IBA	74.12160	Isobutylalkohol	iso-C4H9OH	i-Butyl alcohol	2-methylpropanol		chebi:50584	chebi:15734		wikipedia	Isobutanol;	;cas	78-83-1;	;kegg	C14710;	;hmdb	HMDB06006;	;gmelin	49282;	;formula	C4H10O;	;beilstein	1730878;	;pmid	24305546	24430208;	;ymdb	YMDB00573;	;reaxys	1730878
chebi:37024		chebi:64698		2-aminoadipic acid		2-aminohexanedioic acid	C6H11NO4	(+/-)-2-Aminoadipic acid	DL-alpha-Aminoadipic acid	NC(CCCC(O)=O)C(O)=O	alpha-aminoadipic acid	Aad	aminoadipic acid	alpha-Aminoadipic acid	DL-2-Aminohexanedioic acid	161.15588	2-aminoadipic acid	InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)	DL-2-Aminoadipic acid	OYIFNHCXNCRBQI-UHFFFAOYSA-N		chebi:36164	chebi:83925		wikipedia	Alpha-Aminoadipic_acid;	;cas	542-32-5;	;hmdb	HMDB00510;	;formula	C6H11NO4;	;beilstein	1773077	1724349;	;reaxys	1724349;	;pmid	31148	6462455	22264337
chebi:62776				(1->4)-beta-D-galactan		(1->4)-beta-galactan	beta-galactan	C18H32O16	(1->4)-beta-D-galactopyranan	504.43710		chebi:37165		pmid	20382964	10792826	18519257;	;formula	C18H32O16
chebi:28433		chebi:10011	chebi:27303		phyllohydroquinone		452.71162	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\Cc1c(C)c(O)c2ccccc2c1O	phylloquinol	2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-diol	C31H48O2	vitamin K1 hydroquinone	InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1	BUFJIHPUGZHTHL-NKFFZRIASA-N	Phytonadiol	Vitamin K hydroquinone	Vitamin K1 hydroquinone				beilstein	3168075;	;cas	572-96-3;	;kegg	C03313;	;formula	C31H48O2
chebi:5098				flucloxacillin		flucloxacillinum	3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolylpenicillin	flucloxacillin	Floxapen	InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1	flucloxacilline	(2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C(O)=O	C19H17ClFN3O5S	UIOFUWFRIANQPC-JKIFEVAISA-N	flucloxacilina	Flucloxacillin	6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carboxylic acid	453.87200	Floxacillin		chebi:17334		wikipedia	Flucloxacillin;	;beilstein	4771988;	;kegg	D04196	C11748;	;formula	C19H17ClFN3O5S;	;cas	5250-39-5;	;drugbank	DB00301;	;pmid	12569987	15773973	25998949	23542420	23032409	5481218;	;reaxys	4771988
chebi:97776				N-[(3R,9S,10S)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C35H44N4O6	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4	IDICBOGPMQOFGC-MQBJWECPSA-N	InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26+,32+/m0/s1	616.748		chebi:24995		lincs	LSM-9155;	;formula	C35H44N4O6
chebi:111636				N-[(2R,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO	552.644	C28H32N4O6S	LXJZSYGAJCUBQM-RNHFSVANSA-N	InChI=1S/C28H32N4O6S/c1-19-16-32(20(2)18-33)28(35)23-10-7-11-24(30-27(34)21-12-14-29-15-13-21)26(23)38-25(19)17-31(3)39(36,37)22-8-5-4-6-9-22/h4-15,19-20,25,33H,16-18H2,1-3H3,(H,30,34)/t19-,20+,25+/m1/s1		chebi:35358		lincs	LSM-23050;	;formula	C28H32N4O6S
chebi:129642				LSM-41193		C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21-,22+,23+/m0/s1	KBGVHZBKJITMSF-MMORHLLASA-N	473.563		chebi:24995		lincs	LSM-41193;	;formula	C25H35N3O6
chebi:97096				3-(4-chlorophenyl)-1-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea		REZGKQRSIIUNQT-PMAPCBKXSA-N	C24H33Cl2N3O3	482.444	C[C@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@@H](CN(C)C(=O)NC2=CC=C(C=C2)Cl)OC	InChI=1S/C24H33Cl2N3O3/c1-17(13-29(18(2)16-30)14-19-7-5-6-8-22(19)26)23(32-4)15-28(3)24(31)27-21-11-9-20(25)10-12-21/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,27,31)/t17-,18-,23-/m1/s1				lincs	LSM-8475;	;formula	C24H33Cl2N3O3
chebi:91502				2-[(5-chloro-1,3-benzothiazol-2-yl)thio]-N-[3-(4-morpholinylsulfonyl)phenyl]propanamide		C20H20ClN3O4S3	InChI=1S/C20H20ClN3O4S3/c1-13(29-20-23-17-11-14(21)5-6-18(17)30-20)19(25)22-15-3-2-4-16(12-15)31(26,27)24-7-9-28-10-8-24/h2-6,11-13H,7-10H2,1H3,(H,22,25)	498.042	RFBPLZZVEFTOML-UHFFFAOYSA-N	CC(C(=O)NC1=CC(=CC=C1)S(=O)(=O)N2CCOCC2)SC3=NC4=C(S3)C=CC(=C4)Cl		chebi:35358		lincs	LSM-1277;	;formula	C20H20ClN3O4S3
chebi:129728				LSM-41279		407.549	CCCN1[C@@H]([C@H]([C@H]1CO)C2=CC=C(C=C2)C=CC)CN(CC)C(=O)C3=CC=CC=N3	C25H33N3O2	InChI=1S/C25H33N3O2/c1-4-9-19-11-13-20(14-12-19)24-22(28(16-5-2)23(24)18-29)17-27(6-3)25(30)21-10-7-8-15-26-21/h4,7-15,22-24,29H,5-6,16-18H2,1-3H3/t22-,23-,24-/m1/s1	ZDDUBPABKWWDDN-WXFUMESZSA-N				lincs	LSM-41279;	;formula	C25H33N3O2
chebi:73931				GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose(2-)		InChI=1S/C16H23N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-5,7-8,10-11,14-15,23-25H,2-3H2,1H3,(H,27,28)(H,29,30)(H3,17,19,20,26)/p-2/t5-,7+,8-,10-,11-,14-,15-/m1/s1	ACAXSHCRYZSKNE-FFJBUIDMSA-L	GDP-4-keto-3,6-dideoxy-alpha-D-mannose(2-)	guanosine 5'-[3-(3,6-dideoxy-alpha-D-threo-hexopyranosyl-4-ulose) diphosphate]	C16H21N5O14P2	GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose	569.31060	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)CC1=O				metacyc	CPD-9392;	;formula	C16H21N5O14P2;	;pmid	15610039
chebi:74692				trans-2-docosenoyl-CoA(4-)		C43H72N7O17P3S	(2E)-docosenoyl-CoA	(E)-2-docosenoyl-CoA(4-)	InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h22-23,30-32,36-38,42,53-54H,4-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b23-22+/t32-,36-,37-,38+,42-/m1/s1	trans-2-docosenoyl-coenzyme A(4-)	CCCCCCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	KRTIFNFQCJTGMV-DYAVHEMFSA-J	(E)-2-docosenoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-docos-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	1084.05500		chebi:58856		metacyc	CPD-14281;	;formula	C43H72N7O17P3S
chebi:39337				(1S)-trans-(alphaR)-cypermethrin		(R)-cyano(3-phenoxyphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate	KAATUXNTWXVJKI-CMKODMSKSA-N	C22H19Cl2NO3	InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20+/m0/s1	416.29660	CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1		chebi:50351		beilstein	8347984;	;formula	C22H19Cl2NO3
chebi:744019		chebi:606519		(S)-2-hydroxy-3-methylbutyrate		CC(C)[C@H](O)C([O-])=O	2-Hydroxyisovalerate	2-Oxyisovalerate	InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1/t4-/m0/s1	(S)-2-hydroxy-3-methylbutanoate	NGEWQZIDQIYUNV-BYPYZUCNSA-M	117.12320	C5H9O3		chebi:36059		pmid	17553798;	;formula	C5H9O3
chebi:124514				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		InChI=1S/C24H31N3O4/c1-16-14-27(17(2)15-28)24(30)20-12-19(9-10-21(20)31-22(16)13-25-3)26-23(29)11-18-7-5-4-6-8-18/h4-10,12,16-17,22,25,28H,11,13-15H2,1-3H3,(H,26,29)/t16-,17+,22-/m1/s1	UUZQFXCTZXHTQI-HYFFOGBASA-N	C24H31N3O4	425.522	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CNC)[C@@H](C)CO		chebi:22160		lincs	LSM-35956;	;formula	C24H31N3O4
chebi:83584				1-(2,4-dichloro-10,11-dihydrodibenzo[a,d][7]annulen-5-yl)imidazole		1-(2,4-dichloro-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-1H-imidazole	C18H14Cl2N2	InChI=1S/C18H14Cl2N2/c19-14-9-13-6-5-12-3-1-2-4-15(12)18(17(13)16(20)10-14)22-8-7-21-11-22/h1-4,7-11,18H,5-6H2	MPTJIDOGFUQSQH-UHFFFAOYSA-N	Clc1cc(Cl)c2C(c3ccccc3CCc2c1)n1ccnc1	329.22300				formula	C18H14Cl2N2
chebi:127792				(2S)-2-[(4S,5S)-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		KBDYTXJNXXZTGD-PNRGXICFSA-N	587.731	InChI=1S/C33H37N3O5S/c1-24-20-36(25(2)23-37)42(38,39)33-14-11-28(27-15-17-34-18-16-27)19-31(33)41-32(24)22-35(3)21-26-9-12-30(13-10-26)40-29-7-5-4-6-8-29/h4-19,24-25,32,37H,20-23H2,1-3H3/t24-,25-,32+/m0/s1	C33H37N3O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO		chebi:35618		lincs	LSM-39348;	;formula	C33H37N3O5S
chebi:60410				Ins-1-P-Cer(t18:0/24:0)		C48H96NO12P	inositol-P-ceramide B (C24)	(2S,3S,4S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate	InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(51)49-39(38-60-62(58,59)61-48-46(56)44(54)43(53)45(55)47(48)57)42(52)40(50)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42-48,50,52-57H,3-38H2,1-2H3,(H,49,51)(H,58,59)/t39-,40-,42-,43-,44-,45+,46+,47+,48-/m0/s1	OBGQZGVSCDFIHI-XEABWKLFSA-N	(2S,3S,4S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl 1D-myo-inositol hydrogen phosphate	910.24910	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC	IPC-B (C24)	IPC-2 (C24)	inositol-P-ceramide B (18:0/24:0)		chebi:60245		pmid	18296751	9368039;	;formula	C48H96NO12P
chebi:89433				DG(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z)/0:0)		1-Docosapentaenoyl-2-palmitoleoyl-sn-glycerol	C([C@@](COC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])O	C41H68O5	Diacylglycerol	Diglyceride	AOLGRWFYCNPHAV-CZQFILTPSA-N	1-Osbondoyl-2-palmitoleoyl-sn-glycerol	DG(22:5n6/16:1n7)	DAG(22:5w6/16:1w7)	DG(38:6)	Diacylglycerol(22:5/16:1)	Diacylglycerol(38:6)	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,20-21,24-25,29,31,39,42H,3-10,12,15,19,22-23,26-28,30,32-38H2,1-2H3/b13-11-,16-14-,18-17-,21-20-,25-24-,31-29-/t39-/m0/s1	DG(22:5/16:1)	DG(22:5w6/16:1w7)	(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate	DAG(22:5/16:1)	640.977	DAG(38:6)	DAG(22:5n6/16:1n7)	Diacylglycerol(22:5n6/16:1n7)	Diacylglycerol(22:5w6/16:1w7)		chebi:18035		hmdb	HMDB07708;	;pmid	20671299;	;formula	C41H68O5
chebi:74852				1-oleoyl-2-pentadecanoyl-sn-glycero-3-phosphate		CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP(O)(O)=O	1-(9Z-octadecenoyl)-2-pentadecanoyl-glycero-3-phosphate	660.90200	InChI=1S/C36H69O8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h17-18,34H,3-16,19-33H2,1-2H3,(H2,39,40,41)/b18-17-/t34-/m1/s1	CTDPEXWSWAIKJE-RZCWWDNZSA-N	1-(9Z)-octadecenoyl-2-pentadecanoyl-sn-glycero-3-phosphate	C36H69O8P	PA(18:1(9Z)/15:0)	(2R)-2-(pentadecanoyloxy)-3-(phosphonooxy)propyl (9Z)-octadec-9-enoate		chebi:29089		formula	C36H69O8P;	;lipid_maps_instance	LMGP10010323
chebi:94785				[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]-(2-pentyl-3-benzofuranyl)methanone		QMKSCTINHJSWPD-UHFFFAOYSA-N	C26H31I2NO3	InChI=1S/C26H31I2NO3/c1-4-7-8-13-23-24(19-11-9-10-12-22(19)32-23)25(30)18-16-20(27)26(21(28)17-18)31-15-14-29(5-2)6-3/h9-12,16-17H,4-8,13-15H2,1-3H3	659.339	CCCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I		chebi:76224		lincs	LSM-5933;	;formula	C26H31I2NO3
chebi:106127				1-[[(2S,3S)-8-(2-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		CCCNC(=O)N(C)C[C@@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC=C3F)[C@@H](C)CO)C	472.553	InChI=1S/C25H33FN4O4/c1-5-10-27-25(33)29(4)14-22-16(2)13-30(17(3)15-31)24(32)20-11-18(12-28-23(20)34-22)19-8-6-7-9-21(19)26/h6-9,11-12,16-17,22,31H,5,10,13-15H2,1-4H3,(H,27,33)/t16-,17-,22+/m0/s1	OSFPASGWEYOZJM-PNLZDCPESA-N	C25H33FN4O4				lincs	LSM-17488;	;formula	C25H33FN4O4
chebi:1109				2-hexaprenyl-6-methoxyphenol		532.83934	InChI=1S/C37H56O2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27,38H,9-13,16,18,20,22,24,28H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+	C37H56O2	2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxyphenol	COc1cccc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O	2-Hexaprenyl-6-methoxyphenol	WVPRAWNIVDFQBO-DUBIXASGSA-N	2-methoxy-6-(all-trans-hexaprenyl)phenol		chebi:25235		kegg	C05802;	;metacyc	2-HEXAPRENYL-6-METHOXYPHENOL;	;formula	C37H56O2
chebi:67040				S-adenosyl-L-methioninate		SAM	[(3S)-3-amino-3-carboxylatopropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonioacetate	MEFKEPWMEQBLKI-AIRLBKTGSA-N	AdoMet	S-Adenosylmethionine	C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1	398.43700	C15H22N6O5S				pdbechem	SAM;	;kegg	C00019;	;formula	C15H22N6O5S;	;cas	29908-03-0;	;pmid	25628954;	;knapsack	C00007347
chebi:129645				1-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		672.758	InChI=1S/C31H43F3N4O7S/c1-20-17-38(21(2)19-39)29(40)26-16-25(36-46(5,42)43)13-14-27(26)45-22(3)8-6-7-15-44-28(20)18-37(4)30(41)35-24-11-9-23(10-12-24)31(32,33)34/h9-14,16,20-22,28,36,39H,6-8,15,17-19H2,1-5H3,(H,35,41)/t20-,21+,22-,28+/m1/s1	JQKHDUWQEWCERO-LLTQPOKBSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F	C31H43F3N4O7S		chebi:24995		lincs	LSM-41196;	;formula	C31H43F3N4O7S
chebi:108321				7-methoxy-2-oxo-1-benzopyran-3-carboxylic acid ethyl ester		InChI=1S/C13H12O5/c1-3-17-12(14)10-6-8-4-5-9(16-2)7-11(8)18-13(10)15/h4-7H,3H2,1-2H3	FWFVXBZXJKTVGL-UHFFFAOYSA-N	CCOC(=O)C1=CC2=C(C=C(C=C2)OC)OC1=O	248.232	C13H12O5				lincs	LSM-19697;	;formula	C13H12O5
chebi:92159				LSM-2183		C1CN(CCN1CCCN2C3=CC=CC4=C3C(=CC=C4)S2(=O)=O)C5=CC=C(C=C5)F	425.521	VGIGHGMPMUCLIQ-UHFFFAOYSA-N	InChI=1S/C23H24FN3O2S/c24-19-8-10-20(11-9-19)26-16-14-25(15-17-26)12-3-13-27-21-6-1-4-18-5-2-7-22(23(18)21)30(27,28)29/h1-2,4-11H,3,12-17H2	C23H24FN3O2S				lincs	LSM-2183;	;formula	C23H24FN3O2S
chebi:17652		chebi:20053	chebi:11822		3-hydroxy-L-glutamate(2-)		C5H7NO5	161.11282	LKZIEAUIOCGXBY-AOIFVJIMSA-L	InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-2/t2?,4-/m0/s1	(2S)-2-amino-3-hydroxypentanedioate	N[C@@H](C(O)CC([O-])=O)C([O-])=O	3-hydroxy-L-glutamate		chebi:59814	chebi:28965		kegg	C03066;	;formula	C5H7NO5
chebi:28612		chebi:19424	chebi:1219		2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine amide		C20H25N3O7	LZSMHTJEEPNOOD-UHFFFAOYSA-N	2-N,6-N-bis(2,3-dihydroxy-N-benzoyl)-L-serine amide	InChI=1S/C20H25N3O7/c21-18(28)13(23-20(30)12-6-4-9-15(25)17(12)27)7-1-2-10-22-19(29)11-5-3-8-14(24)16(11)26/h3-6,8-9,13,20,23-27,30H,1-2,7,10H2,(H2,21,28)(H,22,29)	2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine amide	419.429	NC(=O)C(CCCCNC(=O)c1cccc(O)c1O)NC(O)c1cccc(O)c1O				kegg	C06447;	;formula	C20H25N3O7
chebi:17999		chebi:14953	chebi:8566	chebi:14942		protein dithiol		protein dithiols	[protein]-dithiol	C7H11N3O3S2R2	Protein dithiol				kegg	C02315;	;formula	C7H11N3O3S2R2
chebi:108145				6-chloro-3-[2-(diethylamino)ethyl]-2-sulfanylidene-1H-quinazolin-4-one		311.832	C14H18ClN3OS	RQVWKVOCNDMZNH-UHFFFAOYSA-N	InChI=1S/C14H18ClN3OS/c1-3-17(4-2)7-8-18-13(19)11-9-10(15)5-6-12(11)16-14(18)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,20)	CCN(CC)CCN1C(=O)C2=C(C=CC(=C2)Cl)NC1=S				lincs	LSM-19522;	;formula	C14H18ClN3OS
chebi:103537				N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C32H47N5O6	TYGOPRMPKRHVEQ-HGPRPZRGSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3	597.747	InChI=1S/C32H47N5O6/c1-21(2)34-32(41)35-26-10-11-28-27(17-26)31(40)37(23(4)20-38)18-22(3)29(42-16-8-7-9-24(5)43-28)19-36(6)30(39)25-12-14-33-15-13-25/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H2,34,35,41)/t22-,23-,24-,29+/m0/s1		chebi:24995		lincs	LSM-14881;	;formula	C32H47N5O6
chebi:118100				2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		CCC(=O)N[C@H]1C=C[C@H](O[C@@H]1CO)CC(=O)OC	FSRWVHNAALREIT-LPEHRKFASA-N	C12H19NO5	InChI=1S/C12H19NO5/c1-3-11(15)13-9-5-4-8(6-12(16)17-2)18-10(9)7-14/h4-5,8-10,14H,3,6-7H2,1-2H3,(H,13,15)/t8-,9-,10+/m0/s1	257.283				lincs	LSM-29549;	;formula	C12H19NO5
chebi:128862				1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)C	NUFPJBMQCUUNGC-VTRVSUCGSA-N	680.856	C36H48N4O7S	InChI=1S/C36H48N4O7S/c1-25-14-17-31(18-15-25)48(44,45)39(5)23-34-26(2)22-40(27(3)24-41)35(42)32-21-30(38-36(43)37-29-12-7-6-8-13-29)16-19-33(32)47-28(4)11-9-10-20-46-34/h6-8,12-19,21,26-28,34,41H,9-11,20,22-24H2,1-5H3,(H2,37,38,43)/t26-,27+,28-,34-/m1/s1		chebi:24995		lincs	LSM-40414;	;formula	C36H48N4O7S
chebi:128685				(6S,7S,8R)-4-[cyclopropyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(4-methoxyphenyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C24H26N2O4	InChI=1S/C24H26N2O4/c1-30-19-10-8-16(9-11-19)15-2-4-17(5-3-15)23-20-12-25(24(29)18-6-7-18)13-22(28)26(20)21(23)14-27/h2-5,8-11,18,20-21,23,27H,6-7,12-14H2,1H3/t20-,21+,23+/m1/s1	406.475	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5CC5	WAHANFXMDDRLLD-GIWBLDEGSA-N				lincs	LSM-40239;	;formula	C24H26N2O4
chebi:125420				(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide		C1[C@@H]2CC3=C(C(=CC=C3)O)C(=O)C2C(=O)[C@]4([C@@H]1CC(=O)C(C4=O)C(=O)N)O	371.342	InChI=1S/C19H17NO7/c20-18(26)14-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)15(23)13(8)16(24)19(9,27)17(14)25/h1-3,8-9,13-14,21,27H,4-6H2,(H2,20,26)/t8-,9-,13?,14?,19-/m0/s1	MDYVZYDNBUAVCN-MPIXHSIDSA-N	C19H17NO7				lincs	LSM-36908;	;formula	C19H17NO7
chebi:48913				erythromycin A 2'-propanoate		erythromycin 2'-propanoate	C40H71NO14	erythromycin propionate	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	propionylerythromycin	789.99008	(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-2-O-propanoyl-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione	TYQXKHPOXXXCTP-CSLYCKPJSA-N	InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-/m1/s1	erythromycin 2'-propionate		chebi:48924		cas	134-36-1;	;beilstein	76686;	;lincs	LSM-2876;	;formula	C40H71NO14
chebi:84223				4,6,8-trimethyl-1-nonene		C12H24	168.31900	CC(C)CC(C)CC(C)CC=C	InChI=1S/C12H24/c1-6-7-11(4)9-12(5)8-10(2)3/h6,10-12H,1,7-9H2,2-5H3	4,6,8-trimethylnon-1-ene	MYYALSDXVMCKSR-UHFFFAOYSA-N		chebi:32878		reaxys	1698749;	;formula	C12H24;	;pmid	25518943
chebi:80733				Islandicin		270.23690	FHFHNVHRVKQQHN-UHFFFAOYSA-N	Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1O	C15H10O5	InChI=1S/C15H10O5/c1-6-5-9(17)11-12(13(6)18)14(19)7-3-2-4-8(16)10(7)15(11)20/h2-5,16-18H,1H3		chebi:37488		cas	476-56-2;	;kegg	C16796;	;formula	C15H10O5
chebi:46693				(E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene		JJMVDGDNGYCDLM-VAWYXSNFSA-N	(7E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene	CCCCCCCCCC\\C=C\\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	486.35446	InChI=1S/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h11-12H,2-10H2,1H3/b12-11+	C18H23F13		chebi:39044		beilstein	5310296;	;formula	C18H23F13
chebi:50044				beta-thujone		C10H16O	rel-(1R,4R,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one	rel-(1R,4R,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one	rel-(1R,4R,5S)-thujan-3-one		chebi:50040		beilstein	6475565;	;formula	C10H16O
chebi:97929				LSM-9308		ROXJHZXKWGUYER-KYTVRQNUSA-N	InChI=1S/C27H32N2O5S2/c1-19-14-29(20(2)16-30)27(31)25-11-7-6-10-24(25)23-9-5-4-8-21(23)17-34-26(19)15-28(3)36(32,33)22-12-13-35-18-22/h4-13,18-20,26,30H,14-17H2,1-3H3/t19-,20-,26+/m1/s1	C27H32N2O5S2	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CSC=C4)[C@H](C)CO	528.687				lincs	LSM-9308;	;formula	C27H32N2O5S2
chebi:133503				beta-D-GalpNAc-(1->4)-[alpha-Neup5Gc-(2->3)]-beta-D-Galp		InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-18(38)22(39)42-12(6-30)19(21)44-23-14(27-8(2)32)17(37)16(36)11(5-29)43-23/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19-,20+,21+,22+,23-,25-/m0/s1	KWKKUWAYFCZFPG-WZWAJIPQSA-N	beta-D-GalNAc-(1->4)-[alpha-Neu5Gc-(2->3)]-beta-D-Gal	674.604	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranose	C25H42N2O19	N-acetyl-beta-D-galactosaminyl-(1->4)-[5-glycoloyl-alpha-neuraminyl-(2->3)]-beta-D-galactose	GalNAcbeta1-4[NeuGcalpha2-3]Gal	O[C@@H]([C@H]([C@]1([C@@H]([C@H](C[C@@](O1)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(C)=O)CO)O)O)O)NC(C)=O)[H])O)CO				pmid	2449247;	;formula	C25H42N2O19
chebi:119864				1-piperidinecarboxylic acid (5-chloro-8-quinolinyl) ester		290.745	C15H15ClN2O2	C1CCN(CC1)C(=O)OC2=C3C(=C(C=C2)Cl)C=CC=N3	WAAFTEIZXWCELE-UHFFFAOYSA-N	InChI=1S/C15H15ClN2O2/c16-12-6-7-13(14-11(12)5-4-8-17-14)20-15(19)18-9-2-1-3-10-18/h4-8H,1-3,9-10H2				lincs	LSM-31308;	;formula	C15H15ClN2O2
chebi:132213				heparin tetrasaccharide		dp4	heparin tetrasaccharides		chebi:37909		pmid	26371375;	;formula	
chebi:7539				5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid		C9H17NO8	5-Amino-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid	Neuraminic acid	InChI=1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9?/m0/s1	CERZMXAJYMMUDR-QBTAGHCHSA-N	5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid	[H][C@]1(OC(O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)CO	267.23322		chebi:49018		cas	114-04-5;	;beilstein	5566098;	;kegg	C06469;	;formula	C9H17NO8
chebi:102933				N-[(2R,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide		RKECGHSSKXUWCJ-CBQOVEMMSA-N	535.513	C26H28F3N3O6	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)OC)CC(=O)NCC(F)(F)F	InChI=1S/C26H28F3N3O6/c1-32-20-8-7-18(12-23(33)30-14-26(27,28)29)38-22(20)13-37-21-9-6-16(11-19(21)25(32)35)31-24(34)15-4-3-5-17(10-15)36-2/h3-6,9-11,18,20,22H,7-8,12-14H2,1-2H3,(H,30,33)(H,31,34)/t18-,20+,22+/m1/s1		chebi:22702		lincs	LSM-14279;	;formula	C26H28F3N3O6
chebi:5462				Glycobismine A		CC(C)=CCc1c(O)c(C2CC(C)(C)Oc3cc(O)c4c([nH]c5ccccc5c4=O)c23)c(O)c2c1n(C)c1ccccc1c2=O	MFWOOIANDMHWSJ-UHFFFAOYSA-N	InChI=1S/C37H34N2O6/c1-18(2)14-15-21-32-30(34(42)20-11-7-9-13-24(20)39(32)5)36(44)28(35(21)43)22-17-37(3,4)45-26-16-25(40)29-31(27(22)26)38-23-12-8-6-10-19(23)33(29)41/h6-14,16,22,40,43-44H,15,17H2,1-5H3,(H,38,41)	Glycobismine A	C37H34N2O6	602.677				cas	91147-20-5;	;kegg	C10685;	;knapsack	C00002165;	;formula	C37H34N2O6
chebi:126170				[(3aS,4S,9bS)-1-[(2-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		FMBSMFPRTJDIMD-AMDXRBSFSA-N	InChI=1S/C25H25FN2O/c26-22-9-5-4-8-19(22)15-28-13-12-20-24(16-29)27-23-11-10-18(14-21(23)25(20)28)17-6-2-1-3-7-17/h1-11,14,20,24-25,27,29H,12-13,15-16H2/t20-,24+,25-/m0/s1	C25H25FN2O	C1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=CC=C4)CO)CC5=CC=CC=C5F	388.478				lincs	LSM-37737;	;formula	C25H25FN2O
chebi:131614				tarocin A1		C24H18F6N2O3	(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(isoquinolin-4-yl)propanoyl]-4-methyl-1,3-oxazolidin-2-one	InChI=1S/C24H18F6N2O3/c1-13-21(16-8-17(23(25,26)27)10-18(9-16)24(28,29)30)35-22(34)32(13)20(33)7-6-15-12-31-11-14-4-2-3-5-19(14)15/h2-5,8-13,21H,6-7H2,1H3/t13-,21-/m0/s1	XWMRKUPNQVITEC-ZSEKCTLFSA-N	496.403	N1(C(O[C@@H]([C@@H]1C)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=O)C(=O)CCC=3C4=C(C=NC3)C=CC=C4		chebi:35356	chebi:23003		pmid	26962156;	;formula	C24H18F6N2O3
chebi:124646				4-chloro-N-(3,4,5-trimethoxyphenyl)-5-dithiazolimine		C11H11ClN2O3S2	RFUGMMCRDMJZMS-UHFFFAOYSA-N	COC1=CC(=CC(=C1OC)OC)N=C2C(=NSS2)Cl	318.802	InChI=1S/C11H11ClN2O3S2/c1-15-7-4-6(5-8(16-2)9(7)17-3)13-11-10(12)14-19-18-11/h4-5H,1-3H3		chebi:51683		lincs	LSM-36088;	;formula	C11H11ClN2O3S2
chebi:110719				2-[[(5S,6R,9S)-14-[[(2-fluoroanilino)-oxomethyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]methyl]benzoic acid		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4C(=O)O	C32H37FN4O6	UVCFUAKKGJETNH-HNMNOHOESA-N	592.659	InChI=1S/C32H37FN4O6/c1-20-16-37(17-22-9-5-6-10-24(22)31(39)40)21(2)19-43-28-15-23(34-32(41)35-27-12-8-7-11-26(27)33)13-14-25(28)30(38)36(3)18-29(20)42-4/h5-15,20-21,29H,16-19H2,1-4H3,(H,39,40)(H2,34,35,41)/t20-,21+,29-/m1/s1		chebi:24995		lincs	LSM-22164;	;formula	C32H37FN4O6
chebi:126428				4-[(2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile		InChI=1S/C28H36N4O3/c1-19-15-32(20(2)18-33)28(34)25-12-24(23-10-8-21(13-29)9-11-23)14-30-27(25)35-26(19)17-31(3)16-22-6-4-5-7-22/h8-12,14,19-20,22,26,33H,4-7,15-18H2,1-3H3/t19-,20+,26+/m1/s1	C28H36N4O3	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4CCCC4)[C@@H](C)CO	JTLHUKUBYFYIPQ-GOHWNWGWSA-N	476.611				lincs	LSM-37993;	;formula	C28H36N4O3
chebi:69339				carpesiolin		(3aS,4S,4aR,7aS,8R,9aS)-4-hydroxy-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione	InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3/t7-,9+,10+,12-,13+,15+/m1/s1	264.31690	C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@@]2(C)[C@H]1CCC2=O	C15H20O4	6alpha-hydroxy-2,3-dihydroaromaticin	4-oxo-6-hydroxypseudoguai-11(13)-en-8,12-olide	IOUNDPHKKPZPKB-GSNHZRAGSA-N		chebi:3992	chebi:37581	chebi:35681	chebi:37667		pmid	21894898;	;formula	C15H20O4;	;reaxys	6571345
chebi:73244				methyl anthranilate		151.16260	VAMXMNNIEUEQDV-UHFFFAOYSA-N	o-Carbomethoxyaniline	COC(=O)c1ccccc1N	InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3	2-Aminobenzoic acid methyl ester	C8H9NO2	Methyl o-aminobenzoate	O-methyl anthranilate	2-(Methoxycarbonyl)aniline	o-Aminobenzoic acid methyl ester	2-Carbomethoxyaniline	Anthranilic acid methyl ester		chebi:36054		wikipedia	Methyl_anthranilate;	;hmdb	HMDB29703;	;formula	C8H9NO2;	;cas	134-20-3;	;patent	US2011104099;	;pmid	22499556	22457628	21882683	20519632	19645280;	;reaxys	606965
chebi:57443				S-adenosylmethioninaminium		ZUNBITIXDCPNSD-LSRJEVITSA-O	C[S+](CCC[NH3+])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/p+1/t8-,10-,11-,14-,24?/m1/s1	(3-azaniumylpropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfonium	S-adenosyl 3-(methylthio)propylamine	356.44400	C14H24N6O3S				formula	C14H24N6O3S
chebi:62770				beta-D-gentiobiosyl crocetin(1-)		C32H43O14	CC(\\C=C\\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	1-O-[(2E,4E,6E,8E,10E,12E,14E)-15-carboxylato-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoyl]-6-O-beta-D-glucopyranosyl-beta-D-glucopyranose	InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/p-1/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/m1/s1	VULLCGFNYWDRHL-YJOFKXFJSA-M	651.67540	crocetin mono(beta-gentiobiosyl) ester(1-)	beta-D-gentiobiosyl crocetin	trans-crocetin beta-D-gentiobiosyl ester(1-)	all-trans-crocetin mono(beta-D-gentiobiosyl) ester(1-)		chebi:29067		pmid	15605174;	;formula	C32H43O14;	;metacyc	CPD-8664
chebi:125390				(4S,4aS,5aR,12aS)-9-[[2-(tert-butylamino)-1-oxoethyl]amino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide		InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,18,20-21,31,36,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,18?,20?,21-,29-/m0/s1	CC(C)(C)NCC(=O)NC1=C(C2=C(C[C@H]3C[C@H]4[C@@H](C(=O)C(C(=O)[C@]4(C(=O)C3C2=O)O)C(=O)N)N(C)C)C(=C1)N(C)C)O	585.650	CGZOGNUFXMNYEI-UDUHKTKDSA-N	C29H39N5O8				lincs	LSM-36875;	;formula	C29H39N5O8
chebi:105060				N-[(2-fluoroanilino)-sulfanylidenemethyl]-2-(4-methoxyphenoxy)acetamide		COC1=CC=C(C=C1)OCC(=O)NC(=S)NC2=CC=CC=C2F	LNZCJNUEANFGNY-UHFFFAOYSA-N	InChI=1S/C16H15FN2O3S/c1-21-11-6-8-12(9-7-11)22-10-15(20)19-16(23)18-14-5-3-2-4-13(14)17/h2-9H,10H2,1H3,(H2,18,19,20,23)	334.367	C16H15FN2O3S				lincs	LSM-16423;	;formula	C16H15FN2O3S
chebi:117911				2-[(2R,3S,6R)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		InChI=1S/C12H19NO5/c1-3-11(15)13-9-5-4-8(6-12(16)17-2)18-10(9)7-14/h4-5,8-10,14H,3,6-7H2,1-2H3,(H,13,15)/t8-,9-,10-/m0/s1	CCC(=O)N[C@H]1C=C[C@H](O[C@H]1CO)CC(=O)OC	C12H19NO5	FSRWVHNAALREIT-GUBZILKMSA-N	257.283				lincs	LSM-29360;	;formula	C12H19NO5
chebi:31827				Metharbital		C9H14N2O3	Metharbital				cas	50-11-3;	;kegg	D01382;	;formula	C9H14N2O3
chebi:103522				N-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		InChI=1S/C34H50N4O6/c1-23(2)35-34(42)36-28-15-16-30-29(19-28)33(41)38(25(4)22-39)20-24(3)31(43-17-11-10-12-26(5)44-30)21-37(6)32(40)18-27-13-8-7-9-14-27/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H2,35,36,42)/t24-,25-,26+,31-/m0/s1	610.785	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	C34H50N4O6	IEZOTXDZAGKSTL-PDTFHCFTSA-N		chebi:24995		lincs	LSM-14866;	;formula	C34H50N4O6
chebi:61837				beta-D-Glcp-(1->6)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp		InChI=1S/C26H45NO21/c1-6(31)27-11-15(35)13(33)10(5-42-25-19(39)16(36)12(32)7(2-28)44-25)46-24(11)48-22-14(34)8(3-29)45-26(20(22)40)47-21-9(4-30)43-23(41)18(38)17(21)37/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-,19-,20-,21-,22+,23-,24+,25-,26+/m1/s1	707.62960	C26H45NO21	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O	beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	MNNBYNSMTLZWIH-HCEDNFPFSA-N				pmid	18678667;	;formula	C26H45NO21
chebi:10393				beta-D-Galactosyl-beta-1,4-N-acetyl-D-glucosaminylglycopeptide		CCN[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(O)=O)C(N)=O	1043.079	InChI=1S/C42H74N8O22/c1-6-45-27-34(67-18(4)37(62)46-16(2)36(61)50-20(35(44)60)10-11-25(55)49-21(9-7-8-12-43)38(63)47-17(3)39(64)65)33(24(15-53)68-40(27)66)72-41-26(48-19(5)54)29(57)32(23(14-52)70-41)71-42-31(59)30(58)28(56)22(13-51)69-42/h16-18,20-24,26-34,40-42,45,51-53,56-59,66H,6-15,43H2,1-5H3,(H2,44,60)(H,46,62)(H,47,63)(H,48,54)(H,49,55)(H,50,61)(H,64,65)/t16-,17+,18?,20+,21-,22+,23+,24+,26+,27+,28-,29+,30-,31+,32+,33+,34+,40?,41-,42-/m0/s1	C42H74N8O22	beta-D-Galactosyl-beta-1,4-N-acetyl-D-glucosaminylglycopeptide	UVSCRUWDVRYDQM-JZRPQBGFSA-N				kegg	C04819;	;formula	C42H74N8O22
chebi:75115				docosadienoic acid		docosadienoic acids	22:2	C22:2		chebi:15904	chebi:26208		
chebi:114598				2-[4-methoxy-3-(4-morpholinylmethyl)phenyl]-3-(phenylmethyl)-1,2-dihydroquinazolin-4-one		UBJVSEFSDIKCAH-UHFFFAOYSA-N	C27H29N3O3	443.538	InChI=1S/C27H29N3O3/c1-32-25-12-11-21(17-22(25)19-29-13-15-33-16-14-29)26-28-24-10-6-5-9-23(24)27(31)30(26)18-20-7-3-2-4-8-20/h2-12,17,26,28H,13-16,18-19H2,1H3	COC1=C(C=C(C=C1)C2NC3=CC=CC=C3C(=O)N2CC4=CC=CC=C4)CN5CCOCC5				lincs	LSM-26060;	;formula	C27H29N3O3
chebi:35261				2-benzofuran		InChI=1S/C8H6O/c1-2-4-8-6-9-5-7(8)3-1/h1-6H	UXGVMFHEKMGWMA-UHFFFAOYSA-N	c1ccc2cocc2c1	2-benzofuran	isobenzofuran	C8H6O	118.13264		chebi:36790		beilstein	1305644;	;formula	C8H6O
chebi:84041				2-O-palmitoyl-alpha,alpha-trehalose		C28H52O12	InChI=1S/C28H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)39-26-24(35)22(33)19(17-30)38-28(26)40-27-25(36)23(34)21(32)18(16-29)37-27/h18-19,21-30,32-36H,2-17H2,1H3/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1	alpha,alpha-trehalose 2-hexadecanoate	CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	alpha,alpha-trehalose 2-palmitate	2-O-hexadecanoyl-alpha,alpha-trehalose	GLYYYZAOVVFGDK-FJUFGMPQSA-N	580.70530	2-O-hexadecanoyl-alpha-D-glucopyranosyl alpha-D-glucopyranoside	2-O-hexadecanoyl-alpha-D-glucosyl alpha-D-glucoside				pmid	19276083;	;formula	C28H52O12;	;reaxys	5185926
chebi:121905				4,5-dichloro-2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)-3-pyrrolyl]-2-oxoethyl]-3-pyridazinone		CC1=CC(=C(N1CC(F)(F)F)C)C(=O)CN2C(=O)C(=C(C=N2)Cl)Cl	KNNBDLXNEJNNSQ-UHFFFAOYSA-N	382.166	C14H12Cl2F3N3O2	InChI=1S/C14H12Cl2F3N3O2/c1-7-3-9(8(2)21(7)6-14(17,18)19)11(23)5-22-13(24)12(16)10(15)4-20-22/h3-4H,5-6H2,1-2H3		chebi:76224		lincs	LSM-33348;	;formula	C14H12Cl2F3N3O2
chebi:71641				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	C45H75N3O33	InChI=1S/C45H75N3O33/c1-11-24(59)29(64)30(65)41(71-11)78-36-23(48-14(4)56)40(79-37-26(61)17(7-50)73-42(31(37)66)76-33-19(9-52)72-39(68)22(28(33)63)47-13(3)55)75-20(10-53)34(36)77-43-32(67)38(27(62)18(8-51)74-43)81-45(44(69)70)5-15(57)21(46-12(2)54)35(80-45)25(60)16(58)6-49/h11,15-43,49-53,57-68H,5-10H2,1-4H3,(H,46,54)(H,47,55)(H,48,56)(H,69,70)/t11-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28+,29+,30-,31+,32+,33+,34+,35+,36+,37-,38-,39+,40-,41-,42-,43-,45-/m0/s1	Neu5Acalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta	alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	1186.07730	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc	BZHZTOOCAYYAHN-CASSDZBHSA-N	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose				pmid	19443021;	;formula	C45H75N3O33
chebi:64868				hexacosanoyl-CoA(4-)		3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(hexacosanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} diphosphate)	hexacosanoyl-CoA	cerotoyl-coenzyme A(4-)	InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/t36-,40-,41-,42+,46-/m1/s1	C26:0-coenzyme A(4-)	FHLYYFPJDVYWQH-CPIGOPAHSA-J	C47H82N7O17P3S	26:0 CoA(4-)	1142.17700	cerotoyl-CoA(4-)	hexacosanoyl-coenzyme A(4-)	C26:0-CoA(4-)	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:77332		formula	C47H82N7O17P3S
chebi:112630				3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		477.558	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@H](C)CO	RMZGJSLXUIRDMP-SPYBWZPUSA-N	C22H35N7O5	InChI=1S/C22H35N7O5/c1-14-10-28(15(2)12-30)20(31)7-6-8-29-18(9-23-26-29)13-33-19(14)11-27(5)22(32)24-21-16(3)25-34-17(21)4/h9,14-15,19,30H,6-8,10-13H2,1-5H3,(H,24,32)/t14-,15-,19-/m1/s1		chebi:24995		lincs	LSM-24040;	;formula	C22H35N7O5
chebi:67656				Isoadenolin E, (rel)-		[H][C@@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@](O)(O[C@@H]5OC)[C@@]3([C@H](O)C1=C)[C@@H]2O	rel-20(S)-6beta,7beta,11beta,14beta,15beta-pentahydroxy-20-methoxy-7alpha,20-epoxy-ent-kaur-16-ene	MQFOWMSWYZXMPL-JXMVGPHCSA-N	C21H32O7	InChI=1S/C21H32O7/c1-9-10-8-11(22)12-19-7-5-6-18(2,3)13(19)16(25)21(26,28-17(19)27-4)20(12,14(9)23)15(10)24/h10-17,22-26H,1,5-8H2,2-4H3/t10-,11+,12+,13-,14-,15-,16+,17+,19-,20+,21+/m1/s1	396.47460				pmid	21534539;	;formula	C21H32O7
chebi:89293				PC(20:3(8Z,11Z,14Z)/18:1(11Z))		QFSNCHKAROIETO-SSTUGHORSA-N	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC aa C38:4	Lecithin	Phosphatidylcholine(20:3w6/18:1w7)	PC(20:3w6/18:1w7)	Phosphatidylcholine(38:4)	1-Homo-g-linolenoyl-2-vaccenoyl-sn-glycero-3-phosphocholine	GPCho(20:3w6/18:1w7)	1-Homo-gamma-linolenoyl-2-vaccenoyl-sn-glycero-3-phosphocholine	GPCho(20:3/18:1)	810.137	PC(38:4)	C46H84NO8P	Phosphatidylcholine(20:3/18:1)	Phosphatidylcholine(20:3n6/18:1n7)	GPCho(38:4)	GPCho(20:3n6/18:1n7)	(2-{[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(20:3n6/18:1n7)	PC(20:3/18:1)	InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,25-26,44H,6-13,15,18,21,23-24,27-43H2,1-5H3/b16-14-,19-17-,22-20-,26-25-/t44-/m1/s1		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08400;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO8P;	;pmid	24023812
chebi:131015				LSM-42563		ZJDDJVCOZFKVQY-FKDDUOCFSA-N	CN1CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC	InChI=1S/C29H35N3O5/c1-31-14-13-23-10-12-26(35-3)27(37-23)19-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23-,26-,27-/m1/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-42563;	;formula	C29H35N3O5
chebi:36274		chebi:5463	chebi:41520	chebi:3591		glycochenodeoxycholic acid		Glycochenodeoxycholic acid	GLYCOCHENODEOXYCHOLIC ACID	glycine chenodeoxycholate	N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)glycine	C26H43NO5	449.62336	InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1	[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]acetic acid	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC(O)=O	GHCZAUBVMUEKKP-GYPHWSFCSA-N	GCDCA	Chenodeoxyglycocholate	Glycochenodeoxycholate	chenodeoxycholylglycine	chenodeoxyglycocholic acid				wikipedia	Glycochenodeoxycholic_acid;	;beilstein	3226177;	;pdbechem	CHO;	;kegg	C05466;	;hmdb	HMDB06898;	;formula	449.62336	C26H43NO5;	;cas	640-79-9;	;drugbank	DB02123;	;reaxys	3226177;	;pmid	22770225	23078175;	;metacyc	GLYCOCHENODEOXYCHOLIC_ACID
chebi:76980				2-hydroxybehenic acid		356.58300	InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(24)25/h21,23H,2-20H2,1H3,(H,24,25)	2-hydroxy-22:0 fatty acid	CCCCCCCCCCCCCCCCCCCCC(O)C(O)=O	alpha-hydroxybehenic acid	RPGJJWLCCOPDAZ-UHFFFAOYSA-N	2-hydroxydocosanoic acid	alpha-hydroxydocosanoic acid	C22H44O3		chebi:15904	chebi:10283		formula	C22H44O3;	;lipid_maps_instance	LMFA01050077;	;cas	13980-14-8;	;metacyc	CPD-9780;	;reaxys	1728545;	;pmid	23737455	16667981
chebi:129715				(1S)-N-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C26H30N4O5	478.541	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](NCC34CCN(CC4)C(=O)NC5=CC6=C(C=C5)OCO6)CO	ZIEYCLUBOHDATC-LJQANCHMSA-N	InChI=1S/C26H30N4O5/c1-29-20-12-17(33-2)4-5-18(20)23-24(29)19(13-31)27-14-26(23)7-9-30(10-8-26)25(32)28-16-3-6-21-22(11-16)35-15-34-21/h3-6,11-12,19,27,31H,7-10,13-15H2,1-2H3,(H,28,32)/t19-/m1/s1				lincs	LSM-41266;	;formula	C26H30N4O5
chebi:129126				N-[[(2S,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxy-N-propan-2-ylacetamide		C23H34N2O3	CC(C)N(C[C@@H]1[C@@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CCCCC3)C(=O)COC	386.529	InChI=1S/C23H34N2O3/c1-16(2)25(22(27)15-28-3)13-20-23(21(14-26)24-20)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h7,9-12,16,20-21,23-24,26H,4-6,8,13-15H2,1-3H3/t20-,21-,23+/m1/s1	MGAORVRFBDAGHY-XPNTWCBSSA-N				lincs	LSM-40677;	;formula	C23H34N2O3
chebi:51107				4,4-difluoro-4-bora-3a,4a-diaza-s-indacene		C9H7BF2N2	difluoro{2-[(2H-pyrrol-2-ylidene-kappaN)methyl]-1H-pyrrolato-kappaN}boron	InChI=1S/C9H7BF2N2/c11-10(12)13-5-1-3-8(13)7-9-4-2-6-14(9)10/h1-7H	GUHHEAYOTAJBPT-UHFFFAOYSA-N	F[B-]1(F)n2cccc2C=C2C=CC=[N+]12	BODIPY	191.97317				beilstein	8139995;	;gmelin	1746256;	;formula	C9H7BF2N2
chebi:87549				hexyl propanoate		GOKKOFHHJFGZHW-UHFFFAOYSA-N	InChI=1S/C9H18O2/c1-3-5-6-7-8-11-9(10)4-2/h3-8H2,1-2H3	hexyl propionate	C9H18O2	158.23800	hexyl propanoate	CCCCCCOC(=O)CC		chebi:35748	chebi:36243		cas	2445-76-3;	;hmdb	HMDB34606;	;reaxys	1752269;	;formula	C9H18O2;	;pmid	24414891	21892724
chebi:115860				N-[(5R,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		BBNOXYVHIXNILT-BSRJHKFKSA-N	InChI=1S/C25H33N3O4/c1-17-14-27(3)18(2)16-32-22-13-20(26-24(29)19-9-7-6-8-10-19)11-12-21(22)25(30)28(4)15-23(17)31-5/h6-13,17-18,23H,14-16H2,1-5H3,(H,26,29)/t17-,18-,23-/m0/s1	439.548	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C	C25H33N3O4		chebi:24995		lincs	LSM-27317;	;formula	C25H33N3O4
chebi:131190				androsta-1,4,6-triene-3,17-dione		1,4,6-Androstatriene-3,17-dione	androsta-1,4,6-triene-3,17-dione	C=1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C=CC2=CC(C1)=O)[H])(CCC4=O)[H])C)[H])C	InChI=1S/C19H22O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,7,9,11,14-16H,5-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1	282.377	1,4,6-Etioallochan-dione	C19H22O2	DKVSUQWCZQBWCP-QAGGRKNESA-N		chebi:77166	chebi:19168		wikipedia	1\,4\,6-Androstatriene-3\,17-dione;	;cas	633-35-2;	;pmid	6810900	3397055	3803480	7413827	7472286	22315450	22120997	2950196	6896890	3562648	7210060	7600674	26632865	3193049	17303200	7050537	7300351	3199056	3557327;	;formula	C19H22O2;	;reaxys	3121300
chebi:96810				1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea		C28H37N7O5	551.638	WYPGSQIBOYUSAK-TYBLODHISA-N	InChI=1S/C28H37N7O5/c1-20-15-35(21(2)18-36)27(37)11-7-13-34-16-23(31-32-34)19-39-25(20)17-33(3)28(38)30-22-8-6-9-24(14-22)40-26-10-4-5-12-29-26/h4-6,8-10,12,14,16,20-21,25,36H,7,11,13,15,17-19H2,1-3H3,(H,30,38)/t20-,21+,25-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8189;	;formula	C28H37N7O5
chebi:51742				acridine yellow		BGLGAKMTYHWWKW-UHFFFAOYSA-N	2,7-Dimethyl-3,6-acridinediamine monohydrochloride	3,6-Diamino-2,7-dimethylacridine hydrochloride	273.76046	C15H16ClN3	InChI=1S/C15H15N3.ClH/c1-8-3-10-5-11-4-9(2)13(17)7-15(11)18-14(10)6-12(8)16;/h3-7H,16-17H2,1-2H3;1H	C15H15N3.ClH	[H+].[Cl-].Cc1cc2cc3cc(C)c(N)cc3nc2cc1N	2,7-dimethylacridine-3,6-diamine hydrochloride				beilstein	3734552;	;cas	135-49-9;	;formula	C15H16ClN3	C15H15N3.ClH
chebi:89916				2-Ethylglutaric acid		160.168	CCC(CCC(O)=O)C(O)=O	InChI=1S/C7H12O4/c1-2-5(7(10)11)3-4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)	C7H12O4	2-ethylpentanedioic acid	QHNBKRVBKPWUKG-UHFFFAOYSA-N		chebi:35819		hmdb	HMDB59738;	;pmid	2338430;	;formula	C7H12O4
chebi:133764				1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylic acid		XEJNEDVTJPXRSM-UHFFFAOYSA-N	InChI=1S/C12H10Cl2N2O4/c1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14/h2-4H,5H2,1H3,(H,17,18)(H,19,20)	317.125	C12H10Cl2N2O4	C1(N(N=C(C1)C(=O)O)C=2C=CC(=CC2Cl)Cl)(C(O)=O)C	1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylic acid		chebi:35692	chebi:23697		formula	C12H10Cl2N2O4
chebi:50206				2,6-dihydroxybenzaldehyde		2,6-dihydroxybenzaldehyde	InChI=1S/C7H6O3/c8-4-5-6(9)2-1-3-7(5)10/h1-4,9-10H	C7H6O3	DGXAGETVRDOQFP-UHFFFAOYSA-N	[H]C(=O)c1c(O)cccc1O	138.12074		chebi:50196		cas	387-46-2;	;beilstein	2081489;	;formula	C7H6O3
chebi:106239				2-(dimethylamino)-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		C26H33N5O4	479.572	ATGVLJGFQJXEPR-SELNLUPBSA-N	InChI=1S/C26H33N5O4/c1-18-14-31(19(2)17-32)26(34)22-11-21(9-8-20-7-6-10-27-12-20)13-28-25(22)35-23(18)15-30(5)24(33)16-29(3)4/h6-7,10-13,18-19,23,32H,14-17H2,1-5H3/t18-,19+,23-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO				lincs	LSM-17600;	;formula	C26H33N5O4
chebi:116787				2-[5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-3-thiazolidinyl]-N-(3-methylphenyl)acetamide		CC1=CC(=CC=C1)NC(=O)CN2C(=O)C(=CC3=CC(=C(C=C3)O)[N+](=O)[O-])SC2=O	C19H15N3O6S	MNJOBZVDZSUCLN-UHFFFAOYSA-N	413.406	InChI=1S/C19H15N3O6S/c1-11-3-2-4-13(7-11)20-17(24)10-21-18(25)16(29-19(21)26)9-12-5-6-15(23)14(8-12)22(27)28/h2-9,23H,10H2,1H3,(H,20,24)				lincs	LSM-28239;	;formula	C19H15N3O6S
chebi:124774				4-(dimethylamino)-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	InChI=1S/C27H45N5O5/c1-18(2)28-27(36)31(7)16-24-19(3)15-32(20(4)17-33)26(35)14-21-13-22(10-11-23(21)37-24)29-25(34)9-8-12-30(5)6/h10-11,13,18-20,24,33H,8-9,12,14-17H2,1-7H3,(H,28,36)(H,29,34)/t19-,20+,24+/m1/s1	VLBHGRFCSTYTLU-NMMYMHLASA-N	C27H45N5O5	519.678				lincs	LSM-36216;	;formula	C27H45N5O5
chebi:49145		chebi:49144	chebi:39818		2-deoxy-2-fluoro-beta-D-galactose		2-deoxy-2-fluoro-beta-D-galactopyranose	182.14694	OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@H]1O	2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSE	InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6-/m1/s1	ZCXUVYAZINUVJD-VFUOTHLCSA-N	C6H11FO5		chebi:49141		beilstein	2433901;	;drugbank	DB02228;	;pdbechem	2FG;	;formula	182.14694	C6H11FO5
chebi:53723				poly(2-methoxyaniline-5-sulfonic acid) macromolecule		poly(2-methoxyaniline-5-sulfonic acid)	poly[(2-methoxy-5-sulfo-1,4-phenylene)imino]	(C7H7NO4S)n	PMAS				beilstein	9691970;	;formula	(C7H7NO4S)n
chebi:92343				4-cyanobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester		379.391	InChI=1S/C19H13N3O4S/c1-12-6-7-21-19(22-12)27-11-15-8-16(23)17(10-25-15)26-18(24)14-4-2-13(9-20)3-5-14/h2-8,10H,11H2,1H3	C19H13N3O4S	CC1=NC(=NC=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)C#N	DMHSYFVBDUAXLD-UHFFFAOYSA-N		chebi:36054		lincs	LSM-2418;	;formula	C19H13N3O4S
chebi:68026				13-epi-Preleosibirone		C22H32O6	InChI=1S/C22H32O6/c1-13-16(24)17(25)18-19(3,4)15(27-14(2)23)6-7-20(18,5)22(13)9-8-21(28-22)10-11-26-12-21/h10-11,13,15,17-18,25H,6-9,12H2,1-5H3/t13-,15-,17-,18+,20+,21-,22-/m1/s1	15,16-diepoxy-6beta-hydroxy labd-14-en-7-one	3alpha-acetoxy-9alpha,13R	PHNDFJBMMYOJPB-IYANZZNRSA-N	392.48590	[H][C@@]12[C@H](O)C(=O)[C@@H](C)[C@]3(CC[C@@]4(COC=C4)O3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C				pmid	21375312;	;formula	C22H32O6
chebi:122313				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		InChI=1S/C21H28N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,10-11,14,16-19,24H,5,8-9,12-13H2,1H3,(H,22,25)(H,23,26)/t14-,17-,18-,19-/m1/s1	DRBUEWBLJCFPHK-UTRMSSBJSA-N	372.459	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3CCC3	C21H28N2O4				lincs	LSM-33756;	;formula	C21H28N2O4
chebi:38319				usnic acid		WEYVVCKOOFYHRW-UHFFFAOYSA-N	CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)C2(C)C1=O	usninic acid	InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3	usniacin	2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one	344.31540	C18H16O7	Usninsaeure	usnein		chebi:51867		wikipedia	Usnic_acid;	;cas	125-46-2;	;formula	C18H16O7;	;beilstein	346490	96699;	;pmid	18887895	11034349	24770718	19349177	20379653	19034791;	;reaxys	96699
chebi:128070				(1R,5S)-7-[4-(3-methoxyphenyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide		C26H24F3N3O2	UFQDQBMWIIWRHQ-VSGJHWFKSA-N	InChI=1S/C26H24F3N3O2/c1-34-21-4-2-3-18(13-21)16-5-7-17(8-6-16)24-22-14-30-15-23(24)32(22)25(33)31-20-11-9-19(10-12-20)26(27,28)29/h2-13,22-24,30H,14-15H2,1H3,(H,31,33)/t22-,23+,24?	COC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4C(=O)NC5=CC=C(C=C5)C(F)(F)F	467.484				lincs	LSM-39626;	;formula	C26H24F3N3O2
chebi:75834				iron(2+) sulfate monohydrate		Fespan	exsiccated ferrous sulfate	FeSO4.H2O	ferrous sulfate monohydrate	dried ferrous sulfate	iron(II) sulfate monohydrate	169.92300	InChI=1S/Fe.H2O4S.H2O/c;1-5(2,3)4;/h;(H2,1,2,3,4);1H2/q+2;;/p-2	XBDUTCVQJHJTQZ-UHFFFAOYSA-L	Feroritard	iron(2+) sulfate--water (1/1)	Tetucur	FeH2O5S	exsiccated iron(2+) sulfate	O.[Fe++].[O-]S([O-])(=O)=O	ferrous sulfate (dried)	Feromax	Ferro-Gradumet				kegg	D04172;	;formula	FeH2O5S;	;patent	US3882251;	;cas	17375-41-6;	;drugbank	DB01592;	;pmid	1149482	865369;	;reaxys	11322535
chebi:129037				(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C28H35N3O4/c1-19-15-31(20(2)18-32)28(33)25-13-23(8-5-21-9-11-24(34-4)12-10-21)14-29-27(25)35-26(19)17-30(3)16-22-6-7-22/h9-14,19-20,22,26,32H,6-7,15-18H2,1-4H3/t19-,20-,26-/m0/s1	C28H35N3O4	RQFWBZRQAPJIEY-DYLHXGEVSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	477.596		chebi:51683		lincs	LSM-40589;	;formula	C28H35N3O4
chebi:32964		chebi:19370	chebi:11448		ornithinate		C5H11N2O2	NCCCC(N)C([O-])=O	131.15312	AHLPHDHHMVZTML-UHFFFAOYSA-M	ornithine anion	InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p-1	ornithinate	2,5-diaminopentanoate		chebi:33558		gmelin	1242186;	;formula	C5H11N2O2
chebi:117106				5-methyl-1-[3-(2-methylphenoxy)propyl]indole-2,3-dione		309.360	YNNVFSKNTUAOSB-UHFFFAOYSA-N	InChI=1S/C19H19NO3/c1-13-8-9-16-15(12-13)18(21)19(22)20(16)10-5-11-23-17-7-4-3-6-14(17)2/h3-4,6-9,12H,5,10-11H2,1-2H3	CC1=CC2=C(C=C1)N(C(=O)C2=O)CCCOC3=CC=CC=C3C	C19H19NO3				lincs	LSM-28553;	;formula	C19H19NO3
chebi:111271				1-[3-acetyl-5-[(4-bromophenyl)-oxomethyl]-1,3,7-triazabicyclo[3.3.1]nonan-7-yl]ethanone		394.263	CC(=O)N1CC2(CN(C1)CN(C2)C(=O)C)C(=O)C3=CC=C(C=C3)Br	C17H20BrN3O3	CIIPOUCLSKMZSL-UHFFFAOYSA-N	InChI=1S/C17H20BrN3O3/c1-12(22)20-8-17(16(24)14-3-5-15(18)6-4-14)7-19(10-20)11-21(9-17)13(2)23/h3-6H,7-11H2,1-2H3		chebi:76224		lincs	LSM-22727;	;formula	C17H20BrN3O3
chebi:116446				N-(3-methylphenyl)-2-[4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetamide		422.392	DRERXXIFEGSVDR-UHFFFAOYSA-N	CC1=CC(=CC=C1)NC(=O)COC2=CC=C(C=C2)C=CC3=C(C(=O)NC(=O)N3)[N+](=O)[O-]	C21H18N4O6	InChI=1S/C21H18N4O6/c1-13-3-2-4-15(11-13)22-18(26)12-31-16-8-5-14(6-9-16)7-10-17-19(25(29)30)20(27)24-21(28)23-17/h2-11H,12H2,1H3,(H,22,26)(H2,23,24,27,28)		chebi:13248		lincs	LSM-27900;	;formula	C21H18N4O6
chebi:47806				oxocalciol		oxocholecalciferol	oxocalciol	oxocholecalciferols	oxocalciols		chebi:47836		formula	
chebi:82379				Allyl chloride		ClCC=C	76.52500	C3H5Cl	OSDWBNJEKMUWAV-UHFFFAOYSA-N	InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2				cas	107-05-1;	;kegg	C19316;	;formula	C3H5Cl
chebi:33760				hexonate		hexonate	aldohexonates	hexonates		chebi:22299		
chebi:17707		chebi:14319	chebi:24305	chebi:5429		glucuronoxylan D-glucuronate		Glucuronoxylan	Glucuronoxylan D-glucuronate	glucuronoxylan D-glucuronate		chebi:33903		kegg	C03866;	;formula	
chebi:102622				(2S,3S,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile		C22H26N2O3	InChI=1S/C22H26N2O3/c1-27-15-21(26)24-19(13-23)22(20(24)14-25)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,14-15H2,1H3/t19-,20-,22+/m1/s1	COCC(=O)N1[C@@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C#CCC3CCCC3)CO	366.454	FOQJOAXBJHEYGA-SJBKTWHCSA-N				lincs	LSM-13969;	;formula	C22H26N2O3
chebi:99516				2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC(=CC=C4)F	414.471	C23H27FN2O4	InChI=1S/C23H27FN2O4/c1-26(2)16-6-7-20-18(9-16)19-10-17(29-21(13-27)23(19)30-20)11-22(28)25-12-14-4-3-5-15(24)8-14/h3-9,17,19,21,23,27H,10-13H2,1-2H3,(H,25,28)/t17-,19+,21-,23-/m1/s1	WXYXTVXIMWIJFY-GUBFDYSESA-N				lincs	LSM-10895;	;formula	C23H27FN2O4
chebi:69313				tsangibeilin A, rac-		378.46080	C24H26O4	[H][C@]12C[C@@]3([H])[C@H](CCCc4ccc5OCOc5c4)[C@@]4([H])C=C[C@@]([H])([C@@H](C=C1)C(O)=O)[C@]2([H])[C@@]34[H]	rel-(1S,1aS,2aS,5R,5aR,7aR,7bS,7cS)-1-[3-(1,3-Benzodioxol-5-yl)propyl]-1a,2,2a,5,5a,7a,7b,7c-octahydro-1H-cyclobuta[bc]acenaphthylene-5-carboxylic acid	SSXKICOQNGDABW-UILCEBSMSA-N	InChI=1S/C24H26O4/c25-24(26)18-6-5-14-11-19-15(16-7-8-17(18)22(14)23(16)19)3-1-2-13-4-9-20-21(10-13)28-12-27-20/h4-10,14-19,22-23H,1-3,11-12H2,(H,25,26)/t14-,15-,16-,17+,18-,19+,22-,23-/m1/s1				pmid	21846089;	;formula	C24H26O4
chebi:61773				alpha-L-Araf-(1->3)-beta-D-Galp-(1->6)-D-Galp		alpha-L-arabinosyl-(1->3)-beta-D-galactosyl-(1->6)-D-galactose	C17H30O15	NXZHHOFKMMSAJE-WGVCGZQMSA-N	OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H]1O	alpha-L-Ara-(1->3)-beta-D-Gal-(1->6)-D-Gal	alpha-L-arabinofuranosyl-(1->3)-beta-D-galactopyranosyl-(1->6)-D-galactopyranose	474.41110	InChI=1S/C17H30O15/c18-1-4-7(20)12(25)17(31-4)32-14-9(22)5(2-19)30-16(13(14)26)28-3-6-8(21)10(23)11(24)15(27)29-6/h4-27H,1-3H2/t4-,5+,6+,7-,8-,9-,10-,11+,12+,13+,14-,15?,16+,17-/m0/s1				pmid	7763824;	;formula	C17H30O15
chebi:33549		chebi:27251	chebi:27250		uronate		uronate	uronates		chebi:35757	chebi:33721		formula	
chebi:96151				N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3)O[C@@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@@H](C)CO	552.641	InChI=1S/C29H32N2O7S/c1-19-15-31(20(2)17-32)39(34,35)28-12-10-22(21-7-5-4-6-8-21)13-26(28)38-27(19)16-30(3)29(33)23-9-11-24-25(14-23)37-18-36-24/h4-14,19-20,27,32H,15-18H2,1-3H3/t19-,20-,27+/m0/s1	YBZIDMTZSSULOY-OWOAZTCBSA-N	C29H32N2O7S				lincs	LSM-7530;	;formula	C29H32N2O7S
chebi:70272				cabraleadiol		CC(C)(O)[C@@H]1CC[C@](C)(O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@@]21C	(3alpha,24S)-20,24-epoxydammarane-3,25-diol	460.73210	InChI=1S/C30H52O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22-,23-,24+,27+,28-,29-,30+/m1/s1	RQBNSDSKUAGBOI-ZNYSIYOKSA-N	C30H52O3				pmid	21087017;	;formula	C30H52O3;	;reaxys	1437381
chebi:33054				2H-indene		C9H8	BQTJMKIHKULPCZ-UHFFFAOYSA-N	2H-indene	116.15982	InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-7H,3H2	C1C=c2ccccc2=C1		chebi:37910		gmelin	279203;	;formula	C9H8
chebi:15437		chebi:15300	chebi:9905	chebi:27257		uroporphyrinogen III		InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)	3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydro-21H,23H-porphine-2,7,12,18-tetrapropanoic acid	OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CC(O)=O)c3CCC(O)=O	Uroporphyrinogen III	836.79472	3,3',3'',3'''-[3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid	HUHWZXWWOFSFKF-UHFFFAOYSA-N	C40H44N4O16	3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropionic acid	uro'gen III		chebi:27258		cas	1976-85-8;	;kegg	C01051;	;formula	C40H44N4O16;	;gmelin	1166130;	;beilstein	605190;	;knapsack	C00007373
chebi:101215				N-[(1S,3R,4aR,9aS)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C26H31N3O5	CCIDSNZUNACLPU-ASASOQJESA-N	465.542	InChI=1S/C26H31N3O5/c30-15-23-25-21(12-19(33-23)13-24(31)28-17-6-2-1-3-7-17)20-11-18(8-9-22(20)34-25)29-26(32)16-5-4-10-27-14-16/h4-5,8-11,14,17,19,21,23,25,30H,1-3,6-7,12-13,15H2,(H,28,31)(H,29,32)/t19-,21-,23+,25+/m1/s1	C1CCC(CC1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5				lincs	LSM-12584;	;formula	C26H31N3O5
chebi:84598				2-(dimethylamino)-cAMP		2-(dimethylamino)adenosine cyclic 3',5'-phosphate	C12H17N6O6P	InChI=1S/C12H17N6O6P/c1-17(2)12-15-9(13)6-10(16-12)18(4-14-6)11-7(19)8-5(23-11)3-22-25(20,21)24-8/h4-5,7-8,11,19H,3H2,1-2H3,(H,20,21)(H2,13,15,16)/t5-,7-,8-,11-/m1/s1	CN(C)c1nc(N)c2ncn([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c2n1	2-DMA-cAMP	ZFUMAUHEFAVXMU-IOSLPCCCSA-N	(4aR,6R,7R,7aS)-6-[6-amino-2-(dimethylamino)-9H-purin-9-yl]-2,7-dihydroxytetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one	372.27370	2-(Me2N)-cAMP	2-(dimethylamino)-3',5'-cyclic AMP		chebi:19834		reaxys	943956;	;formula	C12H17N6O6P;	;pmid	24605759
chebi:80620				Albendazole sulfone		InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)	297.33000	CCCS(=O)(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1	C12H15N3O4S	CLSJYOLYMZNKJB-UHFFFAOYSA-N		chebi:16385		cas	75184-71-3;	;kegg	C16626;	;formula	C12H15N3O4S
chebi:7512				Neoquassin		Neoquassin	390.471	C22H30O6	COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(O)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O	InChI=1S/C22H30O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3/t10-,12+,13+,15-,16?,19+,21-,22+/m1/s1	BDQNCUODBJZKIY-NUPPOKJBSA-N				cas	76-77-7;	;kegg	C08771;	;knapsack	C00003720;	;formula	C22H30O6
chebi:116576				N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(2,4-dimethoxyphenyl)-4-quinolinecarboxamide		COC1=CC(=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NN=CC4=CC5=C(C=C4)OCO5)OC	455.463	FTCGMANTUWVKFZ-UHFFFAOYSA-N	C26H21N3O5	InChI=1S/C26H21N3O5/c1-31-17-8-9-19(24(12-17)32-2)22-13-20(18-5-3-4-6-21(18)28-22)26(30)29-27-14-16-7-10-23-25(11-16)34-15-33-23/h3-14H,15H2,1-2H3,(H,29,30)				lincs	LSM-28031;	;formula	C26H21N3O5
chebi:30964				hexahydridoferrate(4-)		[FeH6](4-)	hexahydridoferrate(4-)	InChI=1S/Fe.6H/q-4;;;;;;	FEKHOXHYNHWTSH-UHFFFAOYSA-N	FeH6	[H][Fe-4]([H])([H])([H])([H])[H]	61.89264	hexahydridoferrate(II)				gmelin	404333;	;formula	FeH6;	;molbase	558
chebi:28502		chebi:27018	chebi:9614		tolazoline		4,5-Dihydro-2-(phenylmethyl)-1H-imidazole	Tolazoline	2-benzyl-4,5-dihydro-1H-imidazole	2-Benzyl-4,5-imidazoline	C10H12N2	InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)	160.21576	2-Benzyl-2-imidazoline	C1CN=C(Cc2ccccc2)N1	JIVZKJJQOZQXQB-UHFFFAOYSA-N	2-Benzylimidazoline				wikipedia	Tolazoline;	;beilstein	128757;	;lincs	LSM-3020;	;kegg	C07147	D08614;	;hmdb	HMDB14935;	;formula	C10H12N2;	;cas	59-98-3;	;drugbank	DB00797;	;pmid	14366198	23438114	23321455;	;reaxys	128757
chebi:104685				N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		C31H45N3O5	IMDGVULVCKQBDZ-MVPDCNEZSA-N	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,35H,10-12,17,19-21H2,1-6H3/t22-,23+,24-,29-/m0/s1	539.707	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-16048;	;formula	C31H45N3O5
chebi:107533				1-(3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea		C15H13ClN2O2S	320.796	InChI=1S/C15H13ClN2O2S/c16-10-2-1-3-11(8-10)17-15(21)18-12-4-5-13-14(9-12)20-7-6-19-13/h1-5,8-9H,6-7H2,(H2,17,18,21)	C1COC2=C(O1)C=CC(=C2)NC(=S)NC3=CC(=CC=C3)Cl	WVEBVYOXGIJPLM-UHFFFAOYSA-N				lincs	LSM-18889;	;formula	C15H13ClN2O2S
chebi:113577				4,4,4-trifluoro-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CNC)[C@@H](C)CO	C20H28F3N3O4	431.450	MJOLMSVGHZLLLZ-GDZNZVCISA-N	InChI=1S/C20H28F3N3O4/c1-12-10-26(13(2)11-27)19(29)15-8-14(25-18(28)6-7-20(21,22)23)4-5-16(15)30-17(12)9-24-3/h4-5,8,12-13,17,24,27H,6-7,9-11H2,1-3H3,(H,25,28)/t12-,13-,17+/m0/s1				lincs	LSM-25009;	;formula	C20H28F3N3O4
chebi:45719				(2R,3S,4Z)-2-aminooctadec-4-ene-1,3-diol		WWUZIQQURGPMPG-BXDGKWANSA-N	CCCCCCCCCCCCC\\C=C/[C@H](O)[C@H](N)CO	C18H37NO2	(2R,3S,4Z)-2-aminooctadec-4-ene-1,3-diol	SPHINGOSINE	299.49192	InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14-/t17-,18+/m1/s1		chebi:46965		pdbechem	SPH;	;formula	C18H37NO2
chebi:58619				S-alkyl thiosulfate anion		112.12800	S-alkyl thiosulfate(1-)	S-alkyl thiosulfate anions	[O-]S(=O)(=O)S[*]	O3S2R	S-alkyl thiosulfate				formula	O3S2R
chebi:100723				2-[(2R,3R,6S)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide		391.462	YJKUDHPPBXQQCK-NUJGCVRESA-N	CN(C)CC(=O)N[C@@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NCC2=CC=CC=C2OC	C20H29N3O5	InChI=1S/C20H29N3O5/c1-23(2)12-20(26)22-16-9-8-15(28-18(16)13-24)10-19(25)21-11-14-6-4-5-7-17(14)27-3/h4-9,15-16,18,24H,10-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16-,18+/m1/s1		chebi:22475		lincs	LSM-12097;	;formula	C20H29N3O5
chebi:92194				5,7-diethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3,4-dihydro-1,6-naphthyridin-2-one		InChI=1S/C26H26N6O/c1-3-19-15-24-22(23(4-2)27-19)13-14-25(33)32(24)16-17-9-11-18(12-10-17)20-7-5-6-8-21(20)26-28-30-31-29-26/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,28,29,30,31)	C26H26N6O	438.525	BFVNEYDCFJNLGN-UHFFFAOYSA-N	CCC1=NC(=C2CCC(=O)N(C2=C1)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)CC				lincs	LSM-2232;	;formula	C26H26N6O
chebi:119976				3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid [2-[2-[(4-chlorophenyl)thio]anilino]-2-oxoethyl] ester		COC1=C(C=CC(=C1)C=CC(=O)OCC(=O)NC2=CC=CC=C2SC3=CC=C(C=C3)Cl)O	C24H20ClNO5S	469.939	InChI=1S/C24H20ClNO5S/c1-30-21-14-16(6-12-20(21)27)7-13-24(29)31-15-23(28)26-19-4-2-3-5-22(19)32-18-10-8-17(25)9-11-18/h2-14,27H,15H2,1H3,(H,26,28)	HBRNOSWZLULCKS-UHFFFAOYSA-N		chebi:24689		lincs	LSM-31419;	;formula	C24H20ClNO5S
chebi:112502				N-(2-aminophenyl)-4-[[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl-methylamino]methyl]benzamide		InChI=1S/C30H41N7O4/c1-21-15-37(22(2)19-38)29(39)9-6-14-36-17-25(33-34-36)20-41-28(21)18-35(3)16-23-10-12-24(13-11-23)30(40)32-27-8-5-4-7-26(27)31/h4-5,7-8,10-13,17,21-22,28,38H,6,9,14-16,18-20,31H2,1-3H3,(H,32,40)/t21-,22+,28-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)N=N2)[C@@H](C)CO	C30H41N7O4	563.692	UVZKFWVLTKDOOG-RZIGYZOXSA-N		chebi:22702		lincs	LSM-23914;	;formula	C30H41N7O4
chebi:31954				Ozagrel hydrochloride		InChI=1S/C13H12N2O2.ClH/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;/h1-8,10H,9H2,(H,16,17);1H/b6-5+;	Cl.OC(=O)\\C=C\\c1ccc(Cn2ccnc2)cc1	CWKFWBJJNNPGAM-IPZCTEOASA-N	264.708	C13H12N2O2.HCl	Ozagrel hydrochloride	Ozagrel (TN)				cas	78712-43-3;	;kegg	C13144;	;formula	C13H12N2O2.HCl
chebi:63284				mycinamicin IV		C37H61NO11	CC[C@H]1OC(=O)\\C=C\\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\C=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside	695.88030	InChI=1S/C37H61NO11/c1-11-29-26(20-45-37-35(44-10)34(43-9)31(41)25(6)47-37)14-12-13-15-28(39)22(3)18-23(4)33(21(2)16-17-30(40)48-29)49-36-32(42)27(38(7)8)19-24(5)46-36/h12-17,21-27,29,31-37,41-42H,11,18-20H2,1-10H3/b14-12+,15-13+,17-16+/t21-,22+,23-,24+,25+,26+,27-,29+,31+,32+,33+,34+,35+,36-,37+/m0/s1	DBTIHDIIXPQOFR-JMHKOBKLSA-N		chebi:63276		pmid	2737943	19415708	18804032	12583909;	;formula	C37H61NO11
chebi:93016				N-[3-(N-(2-chloro-1-oxoethyl)-4-nitroanilino)propyl]-2,2,2-trifluoroacetamide		C13H13ClF3N3O4	367.709	C1=CC(=CC=C1N(CCCNC(=O)C(F)(F)F)C(=O)CCl)[N+](=O)[O-]	RPFLJHUKWQKWPO-UHFFFAOYSA-N	InChI=1S/C13H13ClF3N3O4/c14-8-11(21)19(7-1-6-18-12(22)13(15,16)17)9-2-4-10(5-3-9)20(23)24/h2-5H,1,6-8H2,(H,18,22)				lincs	LSM-3291;	;formula	C13H13ClF3N3O4
chebi:62370				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		alpha-Neu5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]3CO)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	GM1b	(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)1 (Cer)1	1307.36290	C56H96N3O31R		chebi:36543		kegg	G00125;	;pmid	9119976	25748038	25867522;	;formula	C56H96N3O31R
chebi:118364				2-chloro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyl-1-triazolyl)ethyl]-3-oxanyl]benzenesulfonamide		PYJMYSQFCOCJMQ-NXHRZFHOSA-N	442.962	C19H27ClN4O4S	InChI=1S/C19H27ClN4O4S/c1-2-5-14-12-24(23-21-14)11-10-15-8-9-17(18(13-25)28-15)22-29(26,27)19-7-4-3-6-16(19)20/h3-4,6-7,12,15,17-18,22,25H,2,5,8-11,13H2,1H3/t15-,17-,18+/m1/s1	CCCC1=CN(N=N1)CC[C@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3Cl				lincs	LSM-29813;	;formula	C19H27ClN4O4S
chebi:79236				bhas#32		C[C@H](CCCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	3R-hydroxy-17R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-stearic acid	FHMZFRKIYGFIOX-RQOGSKLQSA-N	(3R,17R)-17-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxyoctadecanoic acid	InChI=1S/C24H46O7/c1-18(30-24-22(27)17-21(26)19(2)31-24)14-12-10-8-6-4-3-5-7-9-11-13-15-20(25)16-23(28)29/h18-22,24-27H,3-17H2,1-2H3,(H,28,29)/t18-,19+,20-,21-,22-,24-/m1/s1	3R-hydroxy-17R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-octadecanoic acid	(3R,17R)-17-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxystearic acid	446.61780	C24H46O7		chebi:61355	chebi:25384		cas	1355682-64-2;	;smid	bhas%2332%0D;	;pmid	22239548;	;formula	C24H46O7;	;reaxys	22233494
chebi:471744		chebi:5879		imipenem		(5R,6S)-6-((R)-1-Hydroxyethyl)-3-(2-(iminomethylamino)ethylthio)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carbonsaeure	C12H17N3O4S	(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-({2-[(iminomethyl)amino]ethyl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid	299.34720	[H]C(=N)NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C(O)=O	Imipenem	ZSKVGTPCRGIANV-ZXFLCMHBSA-N	(5R,6S)-3-((2-(Formimidoylamino)ethyl)thio)-6-((R)-1-hydroxyethyl)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid	imipenemum	(5R,6S)-3-(2-Formimidoylamino-ethylsulfanyl)-6-((R)-1-hydroxy-ethyl)-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid	Imipenem anhydrous	InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1	N-formimidoyl thienamycin	N-formimidoylthienamycin		chebi:46633		wikipedia	Imipenem;	;beilstein	434624;	;lincs	LSM-6568;	;kegg	D04515	C06665;	;formula	299.34720	C12H17N3O4S;	;patent	BE848545	US4194047;	;cas	64221-86-9;	;drugbank	DB01598;	;pmid	2457043	25216543	25351714	9131470	1384868	24112243	17361077	24247132	24903189;	;reaxys	434624
chebi:60981				UDP-rhamnose(2-)		UDP-rhamnose dianions	UDP-rhamnose dianion	CC1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)C(O)C(O)C1O	C15H22N2O16P2	InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5?,6-,8?,9-,10?,11-,12?,13-,14?/m1/s1	DRDCJEIZVLVWNC-MJIHKOFYSA-L	548.28650				formula	C15H22N2O16P2
chebi:4630				diosmetin		COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)cc2o1	5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone	MBNGWHIJMBWFHU-UHFFFAOYSA-N	5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one	300.26288	Luteolin 4'-methyl ether	C16H12O6	3',5,7-trihydroxy-4'-methoxyflavone	InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3	Salinigricoflavonol	Diosmetin		chebi:25401	chebi:27741		wikipedia	Diosmetin;	;kegg	C10038;	;hmdb	HMDB29676;	;formula	C16H12O6;	;lipid_maps_instance	LMPK12110824;	;cas	520-34-3;	;patent	KR20080049174	US2011201565;	;pmid	21851214	21791871	22749133	21176927	20635154;	;knapsack	C00001036;	;reaxys	294492
chebi:108537				4-[(2,4-dichlorophenoxy)methyl]-N-[2-(dimethylamino)ethyl]benzamide		CN(C)CCNC(=O)C1=CC=C(C=C1)COC2=C(C=C(C=C2)Cl)Cl	YLBHFMUBTMFLKO-UHFFFAOYSA-N	InChI=1S/C18H20Cl2N2O2/c1-22(2)10-9-21-18(23)14-5-3-13(4-6-14)12-24-17-8-7-15(19)11-16(17)20/h3-8,11H,9-10,12H2,1-2H3,(H,21,23)	C18H20Cl2N2O2	367.270		chebi:22702		lincs	LSM-19911;	;formula	C18H20Cl2N2O2
chebi:121113				2-methyl-N-(4-oxo-2-sulfanylidene-3-thiazolidinyl)benzamide		BEJRBARECMNMAM-UHFFFAOYSA-N	C11H10N2O2S2	CC1=CC=CC=C1C(=O)NN2C(=O)CSC2=S	266.342	InChI=1S/C11H10N2O2S2/c1-7-4-2-3-5-8(7)10(15)12-13-9(14)6-17-11(13)16/h2-5H,6H2,1H3,(H,12,15)		chebi:22723		lincs	LSM-32556;	;formula	C11H10N2O2S2
chebi:126611				[(1R,2aR,8bR)-2-methyl-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol		InChI=1S/C12H16N2O/c1-14-10-6-13-9-5-3-2-4-8(9)12(10)11(14)7-15/h2-5,10-13,15H,6-7H2,1H3/t10-,11-,12+/m0/s1	204.269	C12H16N2O	MIKIZKWFQLOEBP-SDDRHHMPSA-N	CN1[C@H]2CNC3=CC=CC=C3[C@H]2[C@@H]1CO				lincs	LSM-38174;	;formula	C12H16N2O
chebi:100898				LSM-12272		APWUXYFXBMGRIO-BNJCFXFUSA-N	545.627	C31H35N3O6	InChI=1S/C31H35N3O6/c1-20-15-34(21(2)17-35)30(36)26-11-7-6-10-25(26)24-9-5-4-8-22(24)18-38-29(20)16-33(3)31(37)32-23-12-13-27-28(14-23)40-19-39-27/h4-14,20-21,29,35H,15-19H2,1-3H3,(H,32,37)/t20-,21+,29+/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@H](C)CO				lincs	LSM-12272;	;formula	C31H35N3O6
chebi:117002				4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-methoxypropyl)benzamide		419.496	DMJKMNFCLJSTML-UHFFFAOYSA-N	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=C(C=C2)C(=O)NCCCOC	InChI=1S/C20H25N3O5S/c1-15(24)23-18-8-10-19(11-9-18)29(26,27)22-14-16-4-6-17(7-5-16)20(25)21-12-3-13-28-2/h4-11,22H,3,12-14H2,1-2H3,(H,21,25)(H,23,24)	C20H25N3O5S		chebi:35358		lincs	LSM-28450;	;formula	C20H25N3O5S
chebi:6694				maritimetin		PNIFOHGQPKXLJE-SDQBBNPISA-N	(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6,7-dihydroxy-1-benzofuran-3(2H)-one	Oc1ccc(\\C=C2/Oc3c(ccc(O)c3O)C2=O)cc1O	286.23630	InChI=1S/C15H10O6/c16-9-3-1-7(5-11(9)18)6-12-13(19)8-2-4-10(17)14(20)15(8)21-12/h1-6,16-18,20H/b12-6-	C15H10O6				kegg	C08720;	;hmdb	HMDB29711;	;formula	C15H10O6;	;lipid_maps_instance	LMPK12130020;	;cas	576-02-3;	;pmid	25282892	25516207	18983134;	;knapsack	C00008029;	;reaxys	35356
chebi:52819				diOC18(3)(1+)		782.25420	InChI=1S/C53H85N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-54-48-40-33-35-42-50(48)56-52(54)44-39-45-53-55(49-41-34-36-43-51(49)57-53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,39-45H,3-32,37-38,46-47H2,1-2H3/q+1	C53H85N2O2	3-octadecyl-2-[3-(3-octadecyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium	[H]C(=C([H])c1oc2ccccc2[n+]1CCCCCCCCCCCCCCCCCC)C([H])=C1Oc2ccccc2N1CCCCCCCCCCCCCCCCCC	OVZNYHIJJRAIQL-UHFFFAOYSA-N		chebi:37987		formula	C53H85N2O2
chebi:57649		chebi:62829		dTDP-4-dehydro-6-deoxy-alpha-D-glucose(2-)		PSXWNITXWWECNY-UCBTUHGZSA-L	544.29780	dTDP-4-dehydro-6-deoxy-alpha-D-glucose dianion	dTDP-6-deoxy-alpha-D-xylo-hex-4-ulose(2-)	thymidine 5'-[3-(6-deoxy-alpha-D-xylo-hexopyranosyl-4-ulose) diphosphate]	dTDP-4-dehydro-6-deoxy-alpha-D-glucose	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O	C16H22N2O15P2	InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,12+,13-,15-/m1/s1	dTDP-6-deoxy-alpha-D-xylo-4-hexulose(2-)				beilstein	7737591;	;formula	C16H22N2O15P2
chebi:79855				17alpha-Methyl-17beta-hydroxyandrosta-4,6-dien-3-one		BRQAXEKVGOTNJM-HLXURNFRSA-N	InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4-5,12,15-17,22H,6-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1	C[C@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	17alpha-Methyl-6,7-dehydrotestosterone	C20H28O2	300.43510				kegg	C15353;	;formula	C20H28O2
chebi:61712				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp		alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Glc-(1->4)]-beta-D-Gal	Streptococcal polysaccharide Ia group B	998.88420	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose	JTFSWAXKFBZNJE-IXANPYFWSA-N	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose	InChI=1S/C37H62N2O29/c1-9(45)38-17-11(47)3-37(36(58)59,67-29(17)19(49)12(48)4-40)68-30-21(51)14(6-42)62-35(26(30)56)64-27-15(7-43)63-33(18(22(27)52)39-10(2)46)66-31-25(55)32(57)60-16(8-44)28(31)65-34-24(54)23(53)20(50)13(5-41)61-34/h11-35,40-44,47-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22+,23-,24+,25+,26+,27+,28-,29+,30-,31+,32+,33-,34-,35-,37-/m0/s1	C37H62N2O29	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-beta-D-galactopyranose	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO				cas	84280-28-4;	;pmid	3934276;	;formula	C37H62N2O29
chebi:121688				3-[(2S,4S)-2-(4-hydroxybutoxy)-6-[4-morpholinyl(oxo)methyl]-3,4-dihydro-2H-pyran-4-yl]-1-benzopyran-4-one		429.464	JRNZEKJOUABUSM-IERDGZPVSA-N	C23H27NO7	InChI=1S/C23H27NO7/c25-9-3-4-10-29-21-14-16(13-20(31-21)23(27)24-7-11-28-12-8-24)18-15-30-19-6-2-1-5-17(19)22(18)26/h1-2,5-6,13,15-16,21,25H,3-4,7-12,14H2/t16-,21+/m1/s1	C1COCCN1C(=O)C2=C[C@H](C[C@H](O2)OCCCCO)C3=COC4=CC=CC=C4C3=O				lincs	LSM-33131;	;formula	C23H27NO7
chebi:51698				N-[(Z)-2-benzoyl-1-methylvinyl]acetamide		203.23716	LIXULBRIODGJKN-HJWRWDBZSA-N	CC(=O)N\\C(C)=C/C(=O)c1ccccc1	C12H13NO2	N-[(2Z)-4-oxo-4-phenylbut-2-en-2-yl]acetamide	InChI=1S/C12H13NO2/c1-9(13-10(2)14)8-12(15)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14)/b9-8-		chebi:51696		beilstein	2720347;	;formula	C12H13NO2
chebi:66918				ergosta-5,7-dien-3beta-ol		[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C	24S-methylcholesta-5,7-dien-3beta-ol	ergosta-5,7-dien-3betabeta-ol	dihydroergosterol	398.66420	ergosta-5,7-dien-3beta-ol	ZKQRGSXITBHHPC-VVQHAZRASA-N	C28H46O	InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18-20,22,24-26,29H,7-8,11-17H2,1-6H3/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1	delta(5,7)-Ergostadienol	Delta(5,7)-ergostadien-3beta-ol	5,7-ergostadienol	provitamin D4	22,23-dihydroergosterol	(3beta)-ergosta-5,7-dien-3-ol	24-methylcholesta-5,7-dien-3-beta-ol		chebi:35348		cas	516-79-0;	;pmid	7575480	3321030	19145063	9600722;	;formula	C28H46O
chebi:93804				2-(4-chlorophenyl)-6-(methylthio)-4-oxo-2,3-dihydro-1,3-thiazine-5-carbonitrile		CSC1=C(C(=O)NC(S1)C2=CC=C(C=C2)Cl)C#N	GTPGJPLMZNXVTL-UHFFFAOYSA-N	296.798	InChI=1S/C12H9ClN2OS2/c1-17-12-9(6-14)10(16)15-11(18-12)7-2-4-8(13)5-3-7/h2-5,11H,1H3,(H,15,16)	C12H9ClN2OS2				lincs	LSM-4328;	;formula	C12H9ClN2OS2
chebi:3151				Bornyl acetate		Bornyl acetate	InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,12?/m0/s1	CC(=O)O[C@H]1CC2CCC1(C)C2(C)C	(1R,2S,4R)-(+)-Bornyl acetate	KGEKLUUHTZCSIP-YZRBJQDESA-N	C12H20O2	196.286				cas	20347-65-3;	;kegg	C11338	D09740;	;knapsack	C00000842;	;formula	C12H20O2
chebi:67744				Trigohownin C, (rel)-		C38H44O12	InChI=1S/C38H44O12/c1-19(2)35(43)30-21(4)37-26-18-20(3)29(45-22(5)39)36(26,44)33(46-23(6)40)34(7,49-32(42)24-14-10-8-11-15-24)28(41)27(37)31(35)48-38(47-30,50-37)25-16-12-9-13-17-25/h8-17,20-21,26-31,33,41,43-44H,1,18H2,2-7H3/t20-,21+,26+,27-,28-,29-,30-,31+,33+,34+,35-,36+,37-,38?/m0/s1	DBZRNVHEUFWTLZ-SPQNPJFSSA-N	692.74880	[H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c1ccccc1)[C@@H](O)[C@@]1([H])[C@@]3([H])OC4(O[C@@H]([C@@H](C)[C@]21O4)[C@@]3(O)C(C)=C)c1ccccc1				pmid	21520897;	;formula	C38H44O12
chebi:6087				Jatrorrhizine		MXTLAHSTUOXGQF-UHFFFAOYSA-O	Jatrorrhizine	C20H20NO4	InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1	COc1cc-2c(CC[n+]3cc4c(OC)c(OC)ccc4cc-23)cc1O	338.378				cas	3621-38-3;	;kegg	C09553;	;knapsack	C00001874;	;formula	C20H20NO4
chebi:117558				2-[(1S,3S,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		C28H35N3O6	InChI=1S/C28H35N3O6/c1-35-23-9-5-2-6-17(23)15-29-26(33)14-20-13-22-21-12-19(31-28(34)30-18-7-3-4-8-18)10-11-24(21)37-27(22)25(16-32)36-20/h2,5-6,9-12,18,20,22,25,27,32H,3-4,7-8,13-16H2,1H3,(H,29,33)(H2,30,31,34)/t20-,22+,25-,27-/m0/s1	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5	DFSRPXMSRAMRJF-BUZLNKNLSA-N	509.595				lincs	LSM-29007;	;formula	C28H35N3O6
chebi:42589		chebi:40605	chebi:42585		beta-L-fucose		beta-L-Fuc	InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1	6-deoxy-beta-L-galactopyranose	beta-L-fucopyranose	164.15648	SHZGCJCMOBCMKK-KGJVWPDLSA-N	C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O	C6H12O5	BETA-L-FUCOSE		chebi:2181		pdbechem	FUL	AFL;	;formula	C6H12O5	164.15648;	;gmelin	1998815;	;beilstein	1422662;	;drugbank	DB03283;	;reaxys	1422662
chebi:106209				(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(5-pyrimidinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C27H33N5O3	475.584	XPLVEXAVWRQRFN-RLSLOFABSA-N	InChI=1S/C27H33N5O3/c1-18-7-5-6-8-23(18)22-9-24-26(30-12-22)35-25(15-31(4)14-21-10-28-17-29-11-21)19(2)13-32(27(24)34)20(3)16-33/h5-12,17,19-20,25,33H,13-16H2,1-4H3/t19-,20-,25-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3C)O[C@H]1CN(C)CC4=CN=CN=C4)[C@@H](C)CO				lincs	LSM-17570;	;formula	C27H33N5O3
chebi:81452				4-Aminobutyryl-[acp]		118.17700	NCCCC(=O)S[*]	GABA-ACP	C4H8NOS	4-Aminobutyryl-[acyl carrier protein]				kegg	C18007;	;formula	C4H8NOS
chebi:125034				LSM-36496		InChI=1S/C21H29N3O/c1-2-6-15-9-11-16(12-10-15)20-18-13-24(14-19(20)23-18)21(25)22-17-7-4-3-5-8-17/h2,6,9-12,17-20,23H,3-5,7-8,13-14H2,1H3,(H,22,25)/t18-,19+,20?	339.475	HKWMFINTQGZZGE-YOFSQIOKSA-N	CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)C(=O)NC4CCCCC4	C21H29N3O				lincs	LSM-36496;	;formula	C21H29N3O
chebi:129541				4-(dimethylamino)-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methyl-4-imidazolyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C32H52N6O7S/c1-23-18-38(24(2)21-39)32(41)27-17-26(34-46(42,43)30-20-36(6)22-33-30)13-14-28(27)45-25(3)11-8-9-16-44-29(23)19-37(7)31(40)12-10-15-35(4)5/h13-14,17,20,22-25,29,34,39H,8-12,15-16,18-19,21H2,1-7H3/t23-,24+,25+,29-/m0/s1	C32H52N6O7S	664.859	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	HJEAOCUSKKXBDN-RTAAPDIRSA-N		chebi:24995		lincs	LSM-41092;	;formula	C32H52N6O7S
chebi:131772				lanostanoic acid		lanostanoic acids				formula	
chebi:122488				2-[(2S,3R,6S)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide		FRHMAPNXHVZDAK-SZVBFZGTSA-N	InChI=1S/C21H21F2N3O4/c22-13-6-8-16(23)18(10-13)26-21(29)25-17-9-7-15(30-19(17)12-27)11-20(28)24-14-4-2-1-3-5-14/h1-10,15,17,19,27H,11-12H2,(H,24,28)(H2,25,26,29)/t15-,17-,19-/m1/s1	417.407	C21H21F2N3O4	C1=CC=C(C=C1)NC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)NC3=C(C=CC(=C3)F)F				lincs	LSM-33931;	;formula	C21H21F2N3O4
chebi:87545				1-undecyne		InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h1H,4-11H2,2H3	YVSFLVNWJIEJRV-UHFFFAOYSA-N	C11H20	152.27650	undec-1-yne	CCCCCCCCCC#C		chebi:22339	chebi:73477		cas	2243-98-3;	;reaxys	1740043;	;formula	C11H20
chebi:59974				1,2-diacylglycerol 3-diphosphate(3-)		1,2-diacylglycerol 3-pyrophosphate trianion	1,2-diacylglycerol 3-pyrophosphate(3-)	1,2-diacylglycerol 3-pyrophosphate tri-anion	1,2-diacylglycerol 3-pyrophosphates(3-)	1,2-diacylglycerol 3-diphosphates(3-)	333.10320	1,2-diacylglycerol 3-diphosphate trianion	C5H5O11P2R2	1,2-diacylglycerol 3-diphosphate	CC(=O)OCC(COP([O-])(=O)OP([O-])([O-])=O)OC(C)=O	1,2-diacylglycerol 3-diphosphate tri-anion		chebi:62643		formula	C5H5O11P2R2
chebi:62111				6-O-acetyl-beta-D-glucose		C8H14O7	6-monoacetate-beta-D-glucose	InChI=1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1	beta-D-glucose 6-monoacetate	6-O-acetyl beta-D-glucose	CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	222.19260	ILLOJQCWUBEHBA-JAJWTYFOSA-N	beta-D-glucose-6-monoacetate	6-O-acetyl-beta-D-glucose	O(6)-acetyl-beta-D-glucopyranose		chebi:17901		kegg	C02655;	;metacyc	CPD-522;	;formula	C8H14O7;	;reaxys	1727966
chebi:127158				1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-1-propanone		360.450	IFUKARKVVLQZDE-JMUQELJHSA-N	CCC(=O)N1CC[C@H]2[C@@H]1C3=C(C=CC(=C3)C#CC4=CC=CC=C4)N[C@@H]2CO	C23H24N2O2	InChI=1S/C23H24N2O2/c1-2-22(27)25-13-12-18-21(15-26)24-20-11-10-17(14-19(20)23(18)25)9-8-16-6-4-3-5-7-16/h3-7,10-11,14,18,21,23-24,26H,2,12-13,15H2,1H3/t18-,21-,23-/m1/s1				lincs	LSM-38719;	;formula	C23H24N2O2
chebi:61324				1,3-dimethylimidazolium iodide		[I-].Cn1cc[n+](C)c1	224.04280	ARSMIBSHEYKMJT-UHFFFAOYSA-M	InChI=1S/C5H9N2.HI/c1-6-3-4-7(2)5-6;/h3-5H,1-2H3;1H/q+1;/p-1	1-Methylimidazole methiodide	C5H9IN2	1,3-dimethyl-1H-imidazol-3-ium iodide				cas	4333-62-4;	;reaxys	4160431;	;formula	C5H9IN2
chebi:131327				amodiaquine(1+)		OVCDSSHSILBFBN-UHFFFAOYSA-O	C12=CC(=CC=C1C(=CC=N2)NC3=CC(=C(C=C3)O)C[NH+](CC)CC)Cl	C20H23ClN3O	amodiaquine cation	amodiaquine	InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)/p+1	356.870				pmid	26427316;	;formula	C20H23ClN3O
chebi:93465				4-chloro-3-[[4-(2,3-dimethylphenyl)-1-piperazinyl]-oxomethyl]-N,N-dimethylbenzenesulfonamide		InChI=1S/C21H26ClN3O3S/c1-15-6-5-7-20(16(15)2)24-10-12-25(13-11-24)21(26)18-14-17(8-9-19(18)22)29(27,28)23(3)4/h5-9,14H,10-13H2,1-4H3	435.969	C21H26ClN3O3S	KFPUJRPTEYGPLI-UHFFFAOYSA-N	CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)S(=O)(=O)N(C)C)Cl)C				lincs	LSM-3879;	;formula	C21H26ClN3O3S
chebi:68726				mollicellin M		Cc1c(Cl)c(O)c(C=O)c2Oc3cc4OC(C)(C)CC(=O)c4c(C)c3OC(=O)c12	InChI=1S/C21H17ClO7/c1-8-15-19(10(7-23)17(25)16(8)22)27-13-5-12-14(9(2)18(13)28-20(15)26)11(24)6-21(3,4)29-12/h5,7,25H,6H2,1-4H3	C21H17ClO7	416.80800	LBLDXSZDCOFIAT-UHFFFAOYSA-N	9-chloro-10-hydroxy-2,2,5,8-tetramethyl-4,7-dioxo-3,4-dihydro-2H,7H-chromeno[7,6-b][1,4]benzodioxepine-11-carbaldehyde		chebi:17478	chebi:75939		chemspider	24654423;	;pmid	19663417;	;formula	C21H17ClO7;	;reaxys	19895968
chebi:130594				(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		490.638	C29H38N4O3	InChI=1S/C29H38N4O3/c1-21-17-33(22(2)20-34)29(35)26-15-25(10-9-23-11-13-30-14-12-23)16-31-28(26)36-27(21)19-32(3)18-24-7-5-4-6-8-24/h11-16,21-22,24,27,34H,4-8,17-20H2,1-3H3/t21-,22-,27+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	BTVCLUFNXWPDPX-BCQCSXDESA-N		chebi:35618		lincs	LSM-42143;	;formula	C29H38N4O3
chebi:20114				3-methylquinolin-2(1H)-one		3-methylquinolin-2(1H)-one	C10H9NO	InChI=1S/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12)	159.18460	3-Methyl-2-oxo-1,2-dihydroquinoline	3-methyl-2-quinolone	POYSUXIHCXBJPN-UHFFFAOYSA-N	Cc1cc2ccccc2[nH]c1=O				cas	2721-59-7;	;um-bbd_compid	c0071;	;beilstein	1525910;	;formula	C10H9NO
chebi:17232		chebi:6225	chebi:13109	chebi:21302		L-glutamic 5-semialdehyde		5-oxo-L-norvaline	131.12990	(2S)-2-amino-5-oxopentanoic acid	KABXUUFDPUOJMW-BYPYZUCNSA-N	L-Glutamate 5-semialdehyde	C5H9NO3	InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1	L-Glutamate gamma-semialdehyde	[H]C(=O)CC[C@H](N)C(O)=O		chebi:24313		cas	496-92-4;	;pdbechem	ILG;	;kegg	C01165;	;formula	C5H9NO3;	;beilstein	1704370;	;knapsack	C00007475
chebi:51042				acamprosate calcium		Calcium 3-(acetylamino)propane-1-sulfonate	[Ca++].CC(=O)NCCCS([O-])(=O)=O.CC(=O)NCCCS([O-])(=O)=O	1-Propanesulfonic acid, 3-(acetylamino)-, calcium salt (2:1)	InChI=1S/2C5H11NO4S.Ca/c2*1-5(7)6-3-2-4-11(8,9)10;/h2*2-4H2,1H3,(H,6,7)(H,8,9,10);/q;;+2/p-2	BUVGWDNTAWHSKI-UHFFFAOYSA-L	(C5H10NO4S)2.Ca	400.48448	C10H20CaN2O8S2	calcium bis(3-acetamidopropane-1-sulfonate)				cas	77337-73-6;	;patent	US4355043	DE3019350;	;kegg	D02780;	;formula	C10H20CaN2O8S2	(C5H10NO4S)2.Ca;	;drugbank	DB00659
chebi:74254				(17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-CoA(4-)		3-oxo-(17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-CoA	3-oxo-(17Z,20Z,23Z,26Z,29Z)-dotriacontapentanoyl-coenzyme A(4-)	17cis,20cis,23cis,26cis,29cis-3-oxodotriacontapentaenoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(17Z,20Z,23Z,26Z,29Z)-3-oxodotriaconta-17,20,23,26,29-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	HJUCRMBCCUXJJG-VDFNWWPHSA-J	InChI=1S/C53H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,39-40,42,46-48,52,64-65H,4,7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1	(17Z,20Z,23Z,26Z,29Z)-3-ketodotriacontapentaenoyl-CoA(4-)	C53H82N7O18P3S	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-oxo-C32:5(omega-3)-CoA(4-)	17cis,20cis,23cis,26cis,29cis-3-oxodotriacontapentaenoyl-CoA(4-)	3-keto-(17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-CoA(4-)	1230.24100	3-oxo-(17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-CoA(4-)	(17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-coenzyme A(4-)	(17Z,20Z,23Z,26Z,29Z)-3-ketodotriacontapentaenoyl-coenzyme A(4-)		chebi:84948	chebi:57347		formula	C53H82N7O18P3S
chebi:114283				2-[(4-chlorophenyl)methyl]-4-(prop-2-enylthio)quinazoline		326.845	InChI=1S/C18H15ClN2S/c1-2-11-22-18-15-5-3-4-6-16(15)20-17(21-18)12-13-7-9-14(19)10-8-13/h2-10H,1,11-12H2	C18H15ClN2S	KEGKAJWCHFXPGT-UHFFFAOYSA-N	C=CCSC1=NC(=NC2=CC=CC=C21)CC3=CC=C(C=C3)Cl				lincs	LSM-25743;	;formula	C18H15ClN2S
chebi:90804				alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp6P-(1->6)]-alpha-D-Manp-(1->6)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		DECJRWVMVPRIDM-LHSPMWONSA-N	alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man6P-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man6P-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc	alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-6-O-phosphono-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)-[6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)COP(=O)(O)O)O)O)O)O)O)NC(C)=O)O)NC(C)=O)O	C58H100N2O52P2	InChI=1S/C58H100N2O52P2/c1-12(66)59-23-32(75)44(17(6-64)98-50(23)87)107-51-24(60-13(2)67)33(76)45(18(7-65)102-51)108-56-43(86)47(110-58-49(37(80)27(70)16(5-63)101-58)112-55-41(84)36(79)28(71)21(105-55)10-96-113(88,89)90)31(74)20(104-56)8-94-52-42(85)46(109-53-39(82)34(77)25(68)14(3-61)99-53)30(73)19(103-52)9-95-57-48(38(81)29(72)22(106-57)11-97-114(91,92)93)111-54-40(83)35(78)26(69)15(4-62)100-54/h14-58,61-65,68-87H,3-11H2,1-2H3,(H,59,66)(H,60,67)(H2,88,89,90)(H2,91,92,93)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46+,47+,48+,49+,50?,51+,52+,53-,54-,55-,56+,57+,58-/m1/s1	alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-6-O-phosphono-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)-[6-O-phosphono-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	1719.347				pmid	26503547;	;formula	C58H100N2O52P2
chebi:32965		chebi:12639	chebi:21825	chebi:7379		N(3')-acetylgentamycin C		489.564	C21H39N5O8R2	N3'-Acetylgentamicin C	CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](NC(C)=O)[C@@H](O[C@H]3O[C@@H](CC[C@H]3N)[C@@H]([*])N[*])[C@@H]2O)OC[C@]1(C)O	N3'-acetylgentamicin C	3-N-Acetylgentamicin C				kegg	C03297;	;formula	C21H39N5O8R2
chebi:21376				rhamnonic acid		6-deoxymannonic acid	180.156	C6H12O6		chebi:33752		cas	6422-34-0;	;kegg	C01934;	;formula	C6H12O6
chebi:111844				4-fluoro-N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		PXVIPBIFKVRXRA-SAHWJRBASA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C	457.539	InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-12-20(27-24(30)18-6-8-19(26)9-7-18)10-11-21(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23-/m1/s1	C25H32FN3O4		chebi:24995		lincs	LSM-23257;	;formula	C25H32FN3O4
chebi:83977				(5beta)-bufadienolide		(5beta)-bufa-20,22-dienolide	354.52560	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@]34C)[C@H]1CC[C@@H]2c1ccc(=O)oc1	YBPMPRDOWHIVNA-JTSGVHQASA-N	InChI=1S/C24H34O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h6,11,15,17-21H,3-5,7-10,12-14H2,1-2H3/t17-,18-,19+,20+,21-,23-,24+/m0/s1	C24H34O2		chebi:80798		wikipedia	Bufadienolide;	;formula	C24H34O2
chebi:110051				N-[[(2R,3R)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide		YKXPYIASKYVMCP-VCBZYWHSSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	InChI=1S/C21H31N3O5S/c1-14-11-24(15(2)13-25)21(26)18-9-17(16-7-5-6-8-16)10-22-20(18)29-19(14)12-23(3)30(4,27)28/h7,9-10,14-15,19,25H,5-6,8,11-13H2,1-4H3/t14-,15+,19+/m1/s1	437.555	C21H31N3O5S		chebi:35618		lincs	LSM-21478;	;formula	C21H31N3O5S
chebi:116364				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxyphenyl)-2-propenamide		COC1=CC=CC(=C1)C=CC(=O)NC2=CC3=C(C=C2)OCCO3	C18H17NO4	HANSDZYCOLAKRO-UHFFFAOYSA-N	InChI=1S/C18H17NO4/c1-21-15-4-2-3-13(11-15)5-8-18(20)19-14-6-7-16-17(12-14)23-10-9-22-16/h2-8,11-12H,9-10H2,1H3,(H,19,20)	311.333		chebi:24689		lincs	LSM-27818;	;formula	C18H17NO4
chebi:74263				(23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA(4-)		ZEEUUVSXEIWXBC-YGXFSRDHSA-J	3-oxo-(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA	3-keto-(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA(4-)	3-oxo-(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA(4-)	InChI=1S/C59H98N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,45-46,48,52-54,58,70-71H,4,7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1	1314.40000	(23Z,26Z,29Z,32Z,35Z)-3-ketooctatriacontapentaenoyl-CoA(4-)	(23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-coenzyme A(4-)	(23Z,26Z,29Z,32Z,35Z)-3-ketooctatriacontapentaenoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(23Z,26Z,29Z,32Z,35Z)-3-oxooctatriaconta-23,26,29,32,35-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	23cis,26cis,29cis,32cis,35cis-3-oxooctatriacontapentaenoyl-CoA(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-oxo-C38:5(omega-3)-CoA(4-)	C59H94N7O18P3S		chebi:84948	chebi:57347		formula	C59H94N7O18P3S
chebi:101727				N-[(5R,6R,9S)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCCCC4	499.686	ZYUAJIZJWFLNII-BUEREQSYSA-N	InChI=1S/C29H45N3O4/c1-20-16-32(17-22-9-6-5-7-10-22)21(2)19-36-26-15-24(30-28(33)23-11-8-12-23)13-14-25(26)29(34)31(3)18-27(20)35-4/h13-15,20-23,27H,5-12,16-19H2,1-4H3,(H,30,33)/t20-,21+,27+/m1/s1	C29H45N3O4		chebi:24995		lincs	LSM-13089;	;formula	C29H45N3O4
chebi:99397				LSM-10776		InChI=1S/C31H36N2O5/c1-21-16-33(22(2)19-34)30(35)28-14-7-6-13-27(28)26-12-5-4-10-25(26)20-38-29(21)18-32(3)17-23-9-8-11-24(15-23)31(36)37/h4-15,21-22,29,34H,16-20H2,1-3H3,(H,36,37)/t21-,22-,29-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)[C@@H](C)CO	516.629	C31H36N2O5	QELHGDMSGADVOM-SYZUXVNWSA-N		chebi:22723		lincs	LSM-10776;	;formula	C31H36N2O5
chebi:123414				4-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]-3-oxobutanoic acid propan-2-yl ester		OKMAODFZGKOCAH-UHFFFAOYSA-N	C15H18N2O3S	306.382	CC1=CC(=NC(=C1C#N)SCC(=O)CC(=O)OC(C)C)C	InChI=1S/C15H18N2O3S/c1-9(2)20-14(19)6-12(18)8-21-15-13(7-16)10(3)5-11(4)17-15/h5,9H,6,8H2,1-4H3		chebi:35683		lincs	LSM-34856;	;formula	C15H18N2O3S
chebi:18281		chebi:1070	chebi:19378		2,5-didehydro-D-gluconic acid		192.12350	C6H8O7	RXMWXENJQAINCC-DMTCNVIQSA-N	D-threo-2,5-Hexodiulosonic acid	2,5-Diketogluconic acid	OCC(=O)[C@@H](O)[C@H](O)C(=O)C(O)=O	D-threo-hexo-2,5-diulosonic acid	2,5-diketo-D-gluconic acid	InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/t3-,4+/m1/s1	2,5-Dioxo-D-gluconic acid		chebi:33507		cas	2595-33-7;	;kegg	C02780;	;formula	C6H8O7
chebi:123063				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo(3-pyridinyl)methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		COC(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CN=CC=C4	C21H22N2O6	398.410	RMTKIWQMYKPUOR-UQWBFEFOSA-N	InChI=1S/C21H22N2O6/c1-27-19(25)9-14-8-16-15-7-13(23-21(26)12-3-2-6-22-10-12)4-5-17(15)29-20(16)18(11-24)28-14/h2-7,10,14,16,18,20,24H,8-9,11H2,1H3,(H,23,26)/t14-,16+,18+,20-/m0/s1				lincs	LSM-34506;	;formula	C21H22N2O6
chebi:75545				2-keto-3-deoxy-L-galactonate		InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5-/m0/s1	3-deoxy-L-threo-hex-2-ulosonate	WPAMZTWLKIDIOP-UCORVYFPSA-M	C6H9O6	OC[C@H](O)[C@@H](O)CC(=O)C([O-])=O	2-dehydro-3-deoxy-L-galactonate	177.13210	L-threo-3-deoxyhexulosonate		chebi:33721		pmid	17609199;	;formula	C6H9O6
chebi:36471				atisane		C20H34	274.48396	atisane	UCOPQLQDVYQSTF-UQZPWQSVSA-N	[H][C@@]12CC[C@]34CC[C@H](C[C@]3([H])[C@@]1(C)CCCC2(C)C)[C@H](C)C4	InChI=1S/C20H34/c1-14-13-20-10-6-15(14)12-17(20)19(4)9-5-8-18(2,3)16(19)7-11-20/h14-17H,5-13H2,1-4H3/t14-,15-,16+,17-,19+,20+/m1/s1				formula	C20H34
chebi:119118				N-[(2S,3S,6S)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-pyridinecarboxamide		ZGRBCZVMEMXSST-YTQUADARSA-N	C1C[C@@H]([C@H](O[C@@H]1CCNS(=O)(=O)C2=CC(=CC=C2)Cl)CO)NC(=O)C3=CC=NC=C3	453.941	InChI=1S/C20H24ClN3O5S/c21-15-2-1-3-17(12-15)30(27,28)23-11-8-16-4-5-18(19(13-25)29-16)24-20(26)14-6-9-22-10-7-14/h1-3,6-7,9-10,12,16,18-19,23,25H,4-5,8,11,13H2,(H,24,26)/t16-,18-,19+/m0/s1	C20H24ClN3O5S				lincs	LSM-30567;	;formula	C20H24ClN3O5S
chebi:29743		chebi:11873	chebi:20167		3-oxododecanoate		DZHSPYMHDVROSM-UHFFFAOYSA-M	213.29334	C12H21O3	InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)/p-1	CCCCCCCCCC(=O)CC([O-])=O	3-Oxododecanoate	3-oxododecanoate		chebi:35973	chebi:133292		kegg	C02367;	;formula	C12H21O3
chebi:117282				2-[(1S,3R,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		C27H40N4O5	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5	500.631	InChI=1S/C27H40N4O5/c32-17-24-26-22(15-20(35-24)16-25(33)28-10-13-31-11-4-1-5-12-31)21-14-19(8-9-23(21)36-26)30-27(34)29-18-6-2-3-7-18/h8-9,14,18,20,22,24,26,32H,1-7,10-13,15-17H2,(H,28,33)(H2,29,30,34)/t20-,22-,24+,26+/m1/s1	GOWTXMJXNJEOKH-GUAAGHCTSA-N				lincs	LSM-28731;	;formula	C27H40N4O5
chebi:89459				PC(P-18:1(9Z)/18:3(6Z,9Z,12Z))		GPCho(18:1n9/18:3n6)	Phosphatidylcholine(18:1n9/18:3n6)	PC(36:4)	Lecithin	trimethyl(2-{[(2R)-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)azanium	1-(1-Enyl-oleoyl)-2-g-linolenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:1w9/18:3w6)	C([C@@](CO/C=C\\CCCCCC/C=C\\CCCCCCCC)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(36:4)	766.084	Phosphatidylcholine(18:1/18:3)	GPCho(18:1w9/18:3w6)	C44H80NO7P	PC(18:1n9/18:3n6)	InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,27,29,36,39,43H,6-14,16,18-19,24-26,28,30-35,37-38,40-42H2,1-5H3/b17-15-,22-20-,23-21-,29-27-,39-36-/t43-/m1/s1	GPCho(18:1/18:3)	PC aa C36:4	GPCho(36:4)	PC(18:1/18:3)	1-(1-Enyl-oleoyl)-2-gamma-linolenoyl-sn-glycero-3-phosphocholine	PC(18:1w9/18:3w6)	UMVUERLCXMUMBK-DSXXCHKPSA-N		chebi:36313		hmdb	HMDB11311;	;pmid	24023812;	;formula	C44H80NO7P
chebi:132420				methylated enzyme bound BLM intermediate		C=1(N=C(C(=C(N1)N)C)C(=O)NC(C(NC(C(O)C(C(=O)NC(C(S*)=O)C(O)C)C)C)=O)CC=2N=CNC2)C(C)CC(N)=O	C26H38N9O7S	620.261				pmid	17216057;	;formula	C26H38N9O7S
chebi:60118				(R)-nipecotamide(1+)		(3R)-piperidine-3-carboxamide	(3R)-hexahydronicotinamide cation	(3R)-piperidine-3-carboxamide(1+)	BVOCPVIXARZNQN-RXMQYKEDSA-O	(3R)-nipecotic acid amide(1+)	(R)-nipecotamide cation	(R)-nipecotic acid amide cation	(3R)-nipecotic acid amide cation	InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)/p+1/t5-/m1/s1	(3R)-3-carbamoylpiperidinium	(3R)-hexahydronicotinamide(1+)	NC(=O)[C@@H]1CCC[NH2+]C1	C6H13N2O	129.18020	(3R)-piperidine-3-carboxamide cation	(R)-nipecotic acid amide(1+)				formula	C6H13N2O
chebi:66338				UCS1025 A		[H][C@]12CCN3C(=O)[C@@]([H])(C(=O)[C@H]4[C@@H](C)C=C[C@@]5(C)CCCC[C@]45C)[C@]([H])(OC1=O)[C@]23O	387.46940	WOAILDKFDXKSIY-OMKDVXPQSA-N	(2aR,7R,7aS,7bR)-7b-hydroxy-7-{[(1S,2S,4aR,8aR)-2,4a,8a-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]carbonyl}hexahydrofuro[2,3,4-gh]pyrrolizine-2,6-dione	C22H29NO5	InChI=1S/C22H29NO5/c1-12-6-10-20(2)8-4-5-9-21(20,3)15(12)16(24)14-17-22(27)13(19(26)28-17)7-11-23(22)18(14)25/h6,10,12-15,17,27H,4-5,7-9,11H2,1-3H3/t12-,13-,14-,15+,17-,20+,21+,22+/m0/s1		chebi:17087	chebi:37581	chebi:24995	chebi:26878		patent	WO0129043	US6869971	EP1227097;	;pmid	10819301	16492035	16402826	12465894;	;formula	C22H29NO5
chebi:118078				N-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		InChI=1S/C20H29FN2O6S/c21-15-1-4-17(5-2-15)30(26,27)22-10-7-16-3-6-18(19(13-24)29-16)23-20(25)14-8-11-28-12-9-14/h1-2,4-5,14,16,18-19,22,24H,3,6-13H2,(H,23,25)/t16-,18+,19-/m0/s1	444.519	C20H29FN2O6S	C1C[C@H]([C@@H](O[C@@H]1CCNS(=O)(=O)C2=CC=C(C=C2)F)CO)NC(=O)C3CCOCC3	RRSRGJAXJRQFPD-UHOSZYNNSA-N				lincs	LSM-29527;	;formula	C20H29FN2O6S
chebi:7281				N-Formyl-norleucyl-leucyl-phenylalanyl-methylester		InChI=1S/C23H35N3O5/c1-5-6-12-18(24-15-27)21(28)25-19(13-16(2)3)22(29)26-20(23(30)31-4)14-17-10-8-7-9-11-17/h7-11,15-16,18-20H,5-6,12-14H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)	CMDJMPUKVKXWBI-UHFFFAOYSA-N	CCCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)OC	N-Formyl-norleucyl-leucyl-phenylalanyl-methylester	C23H35N3O5	433.542	f-NLP-ME		chebi:16670		kegg	C11298;	;formula	C23H35N3O5
chebi:122359				N-[(2S,3S,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide		CSAZNKSAKUIKBW-NZSAHSFTSA-N	419.496	C1C[C@@H]([C@H](O[C@H]1CCNS(=O)(=O)C2=CC=CC=C2)CO)NC(=O)C3=CN=CC=C3	InChI=1S/C20H25N3O5S/c24-14-19-18(23-20(25)15-5-4-11-21-13-15)9-8-16(28-19)10-12-22-29(26,27)17-6-2-1-3-7-17/h1-7,11,13,16,18-19,22,24H,8-10,12,14H2,(H,23,25)/t16-,18+,19-/m1/s1	C20H25N3O5S				lincs	LSM-33802;	;formula	C20H25N3O5S
chebi:75670				(-)-epicatechin-(4beta->8)-(-)-epigallocatechin		O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1cc(O)c(O)c(O)c1	InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(10-1-2-14(32)16(34)3-10)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)11-4-19(37)26(40)20(38)5-11/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25-,27-,28-,29-/m1/s1	594.51960	YJMNEZANCYQLJR-GYPOYYOSSA-N	(2R,2'R,3R,3'R,4R)-2-(3,4-dihydroxyphenyl)-2'-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol	C30H26O13				reaxys	6049832;	;formula	C30H26O13
chebi:133227				alpha-N-glycoloylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide		O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(CO)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)CO)O)[H])C(O)=O	N-glycoloyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	alpha-Neu5Gc-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	alpha-Neup5Gc-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	ganglioside GD3(NeuGc-NeuAc)	N-glycoloyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1<->1')-ceramide	Neu5Gcalpha2-8Neu5Acalpha2-3Galbeta1-4Glc-Cer	C38H61N3O30R2	GD3(NeuGc-NeuAc)	1039.895	II(3)NeuAc2->8NeuGc-LacCer		chebi:36544		pmid	3170507;	;formula	C38H61N3O30R2
chebi:132767				ferric pyrophosphate		Iron pyrophosphate	Fe4O21P6	tetrairon tris(diphosphate)	Iron(III) diphosphate	Iron(3+) pyrophosphate	iron(3+) diphosphate (4/3)	iron(3+) diphosphate	InChI=1S/4Fe.3H4O7P2/c;;;;3*1-8(2,3)7-9(4,5)6/h;;;;3*(H2,1,2,3)(H2,4,5,6)/q4*+3;;;/p-12	Tetrairon tris(pyrophosphate)	O(P(=O)([O-])[O-])P(=O)([O-])[O-].O(P(=O)([O-])[O-])P(=O)([O-])[O-].O(P(=O)([O-])[O-])P(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]	Iron(III) pyrophosphate	CADNYOZXMIKYPR-UHFFFAOYSA-B	ferric diphosphate	745.211				cas	10058-44-3;	;pmid	27132828	26928401	27053382	27267429	27153768;	;formula	Fe4O21P6;	;reaxys	11322214	28495693
chebi:73225				arabidopside D		965.17070	CC\\C=C/CC1C(CCCCCCCC(=O)OC[C@H](CO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)OC(=O)CCCCCCCC2C=CC(=O)C2C\\C=C/CC)C=CC1=O	InChI=1S/C51H80O17/c1-3-5-13-21-36-33(25-27-38(36)53)19-15-9-7-11-17-23-42(55)63-30-35(66-43(56)24-18-12-8-10-16-20-34-26-28-39(54)37(34)22-14-6-4-2)31-64-50-49(62)47(60)45(58)41(68-50)32-65-51-48(61)46(59)44(57)40(29-52)67-51/h5-6,13-14,25-28,33-37,40-41,44-52,57-62H,3-4,7-12,15-24,29-32H2,1-2H3/b13-5-,14-6-/t33?,34?,35-,36?,37?,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1	JFTWMYLCKKDOGZ-KINXKZRZSA-N	C51H80O17		chebi:73153	chebi:28034		reaxys	15872050	21245876;	;formula	C51H80O17;	;pmid	15844959
chebi:78267				3-deoxy-D-threo-hex-2-ulosarate(2-)		3-deoxy-D-threo-hex-2-ulosarate	C6H6O7	190.10870	2-keto-D-threo-4,5-dihydroxyadipate	QUURPCHWPQNNGL-FONMRSAGSA-L	(2S,3R)-dihydroxy-5-oxohexanedioate	InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m1/s1	O[C@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O		chebi:24576		pmid	19883118;	;formula	C6H6O7
chebi:126402				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	InChI=1S/C37H55N3O6/c1-26-22-40(27(2)25-41)37(43)33-21-31(38-36(42)30-12-7-6-8-13-30)16-19-34(33)46-28(3)11-9-10-20-45-35(26)24-39(4)23-29-14-17-32(44-5)18-15-29/h14-19,21,26-28,30,35,41H,6-13,20,22-25H2,1-5H3,(H,38,42)/t26-,27-,28-,35-/m1/s1	UVSCGJDGVAXROK-FCSDHKMCSA-N	C37H55N3O6	637.851		chebi:24995		lincs	LSM-37967;	;formula	C37H55N3O6
chebi:124884				3-cyclohexyl-1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		InChI=1S/C25H40N4O6S/c1-17-14-29(18(2)16-30)24(31)13-19-12-21(27-36(4,33)34)10-11-22(19)35-23(17)15-28(3)25(32)26-20-8-6-5-7-9-20/h10-12,17-18,20,23,27,30H,5-9,13-16H2,1-4H3,(H,26,32)/t17-,18-,23-/m0/s1	FESXFJPCXHJRKN-BSRJHKFKSA-N	C25H40N4O6S	524.675	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO		chebi:35358		lincs	LSM-36326;	;formula	C25H40N4O6S
chebi:120587				2-[[3-cyano-6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]thio]acetic acid methyl ester		COC(=O)CSC1=C(C(=CC(=N1)C2CC2)C(F)(F)F)C#N	C13H11F3N2O2S	OEVFMFILPWISDE-UHFFFAOYSA-N	316.300	InChI=1S/C13H11F3N2O2S/c1-20-11(19)6-21-12-8(5-17)9(13(14,15)16)4-10(18-12)7-2-3-7/h4,7H,2-3,6H2,1H3		chebi:35683		lincs	LSM-32030;	;formula	C13H11F3N2O2S
chebi:81827				Ethiprole		CCS(=O)c1c(N)n(nc1C#N)-c1c(Cl)cc(cc1Cl)C(F)(F)F	397.20300	C13H9Cl2F3N4OS	InChI=1S/C13H9Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3	FNELVJVBIYMIMC-UHFFFAOYSA-N				cas	181587-01-9;	;kegg	C18552;	;formula	C13H9Cl2F3N4OS
chebi:110647				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyridinecarboxamide		CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=N3)OC[C@H]1C)C)OC)C	GANURQYVLISRBS-KHCICDEESA-N	C26H36N4O4	468.589	InChI=1S/C26H36N4O4/c1-6-13-30-15-18(2)24(33-5)16-29(4)26(32)21-11-10-20(14-23(21)34-17-19(30)3)28-25(31)22-9-7-8-12-27-22/h7-12,14,18-19,24H,6,13,15-17H2,1-5H3,(H,28,31)/t18-,19-,24-/m1/s1		chebi:24995		lincs	LSM-22092;	;formula	C26H36N4O4
chebi:72911				cardiolipin 76:5(2-)		C85H154O17P2	CL 76:5		chebi:62237		pmid	18454555	18703489;	;formula	C85H154O17P2
chebi:79784				17beta-Hydroxyestr-5(10)-en-3-one acetate		InChI=1S/C20H28O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h16-19H,3-11H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1	19-Norandrost-5(10)-en-17beta-acetoxy-3-one	C20H28O3	CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@]12C	JKSYUQKNAOZGAO-SLHNCBLASA-N	316.43450				kegg	C15282;	;formula	C20H28O3
chebi:39140				(-)-cis-(R)-allethrin		(1R)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	ZCVAOQKBXKSDMS-DJIMGWMZSA-N	CC(C)=C[C@@H]1[C@H](C(=O)O[C@@H]2CC(=O)C(CC=C)=C2C)C1(C)C	(1R)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17-/m1/s1	C19H26O3	302.40794		chebi:39138		beilstein	3214670;	;formula	C19H26O3
chebi:89677				PC(18:1(11Z)/16:0)		C42H82NO8P	GPCho(34:1)	Phosphatidylcholine(18:1n7/16:0)	InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h16,18,40H,6-15,17,19-39H2,1-5H3/b18-16-/t40-/m1/s1	GPCho(18:1/16:0)	PC(34:1)	Phosphatidylcholine(34:1)	Lecithin	Phosphatidylcholine(18:1/16:0)	1-Vaccenoyl-2-palmitoyl-sn-glycero-3-phosphocholine	PC(18:1/16:0)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(18:1w7/16:0)	GPCho(18:1w7/16:0)	(2-{[(2R)-2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	760.078	WPAONTMCEBPEAF-KWNHIAGJSA-N	PC(18:1n7/16:0)	GPCho(18:1n7/16:0)	PC aa C34:1	Phosphatidylcholine(18:1w7/16:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08067;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H82NO8P;	;pmid	24023812
chebi:51701				meso-octamethylporphyrinogen		CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(C)c2ccc1[nH]2	meso-octamethylcalix[4]pyrrole	C28H36N4	5,5,10,10,15,15,20,20-octamethyl-5,10,15,20,22,24-hexahydroporphyrin	InChI=1S/C28H36N4/c1-25(2)17-9-11-19(29-17)26(3,4)21-13-15-23(31-21)28(7,8)24-16-14-22(32-24)27(5,6)20-12-10-18(25)30-20/h9-16,29-32H,1-8H3	XZCHDFOYWDLFEY-UHFFFAOYSA-N	428.61240				beilstein	365398;	;gmelin	2142403;	;formula	C28H36N4
chebi:108328				3-nitro-1H-quinolin-4-one		InChI=1S/C9H6N2O3/c12-9-6-3-1-2-4-7(6)10-5-8(9)11(13)14/h1-5H,(H,10,12)	190.156	ZWISCKSGNCMAQO-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=O)C(=CN2)[N+](=O)[O-]	C9H6N2O3				lincs	LSM-19704;	;formula	C9H6N2O3
chebi:47006				D-ribopyranose		SRBFZHDQGSBBOR-SOOFDHNKSA-N	(3R,4R,5R)-tetrahydro-2H-pyran-2,3,4,5-tetrol	150.12990	C5H10O5	InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m1/s1	O[C@@H]1COC(O)[C@H](O)[C@@H]1O	D-ribopyranose		chebi:16988	chebi:47007		beilstein	1560983;	;reaxys	1560983;	;formula	C5H10O5
chebi:109481				4-[3-(2-furanyl)prop-2-enylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione		C1=CC=C(C=C1)OCC2=NNC(=S)N2N=CC=CC3=CC=CO3	326.375	C16H14N4O2S	InChI=1S/C16H14N4O2S/c23-16-19-18-15(12-22-14-6-2-1-3-7-14)20(16)17-10-4-8-13-9-5-11-21-13/h1-11H,12H2,(H,19,23)	VXVVMRDWWQCBQD-UHFFFAOYSA-N		chebi:35618		lincs	LSM-20879;	;formula	C16H14N4O2S
chebi:130080				[(3aS,4S,9bS)-8-[2-(2-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone		InChI=1S/C27H22F2N2O2/c28-20-10-8-19(9-11-20)27(33)31-14-13-21-25(16-32)30-24-12-6-17(15-22(24)26(21)31)5-7-18-3-1-2-4-23(18)29/h1-4,6,8-12,15,21,25-26,30,32H,13-14,16H2/t21-,25+,26-/m0/s1	444.474	UGTAUZFIGPKEPI-BYXVTNLJSA-N	C1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)C#CC4=CC=CC=C4F)CO)C(=O)C5=CC=C(C=C5)F	C27H22F2N2O2				lincs	LSM-41630;	;formula	C27H22F2N2O2
chebi:120569				2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thio]-3-ethyl-4-quinazolinone		InChI=1S/C21H21N3O2S/c1-2-23-20(26)16-10-4-5-11-17(16)22-21(23)27-14-19(25)24-13-7-9-15-8-3-6-12-18(15)24/h3-6,8,10-12H,2,7,9,13-14H2,1H3	BUSQYIUUMUMHLP-UHFFFAOYSA-N	CCN1C(=O)C2=CC=CC=C2N=C1SCC(=O)N3CCCC4=CC=CC=C43	C21H21N3O2S	379.477				lincs	LSM-32012;	;formula	C21H21N3O2S
chebi:113646				4-(dimethylamino)-N-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO	QROKXOKLOVAMIJ-PBDKAQRYSA-N	592.725	C29H41FN4O6S	InChI=1S/C29H41FN4O6S/c1-20-17-34(21(2)19-35)29(37)16-22-15-24(31-28(36)7-6-14-32(3)4)10-13-26(22)40-27(20)18-33(5)41(38,39)25-11-8-23(30)9-12-25/h8-13,15,20-21,27,35H,6-7,14,16-19H2,1-5H3,(H,31,36)/t20-,21+,27-/m1/s1		chebi:35358		lincs	LSM-25078;	;formula	C29H41FN4O6S
chebi:86237				ENPVVHFFKNIVTPRTP		CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O	InChI=1S/C93H144N26O23/c1-11-50(8)73(88(137)113-72(49(6)7)87(136)116-75(52(10)121)90(139)118-38-22-30-64(118)83(132)105-58(29-20-36-102-93(99)100)78(127)115-74(51(9)120)91(140)119-39-23-32-66(119)92(141)142)114-82(131)62(43-68(97)123)108-77(126)57(28-18-19-35-94)104-79(128)59(40-53-24-14-12-15-25-53)106-80(129)60(41-54-26-16-13-17-27-54)107-81(130)61(42-55-45-101-46-103-55)109-85(134)70(47(2)3)112-86(135)71(48(4)5)111-84(133)65-31-21-37-117(65)89(138)63(44-69(98)124)110-76(125)56(95)33-34-67(96)122/h12-17,24-27,45-52,56-66,70-75,120-121H,11,18-23,28-44,94-95H2,1-10H3,(H2,96,122)(H2,97,123)(H2,98,124)(H,101,103)(H,104,128)(H,105,132)(H,106,129)(H,107,130)(H,108,126)(H,109,134)(H,110,125)(H,111,133)(H,112,135)(H,113,137)(H,114,131)(H,115,127)(H,116,136)(H,141,142)(H4,99,100,102)/t50?,51?,52?,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,70-,71-,72-,73-,74-,75-/m0/s1	VHTZLGUSJUMRPD-LOTBECKMSA-N	1994.29890	E N P V V H F F K N I V T P R T P	L-glutaminyl-L-asparaginyl-L-prolyl-L-valyl-L-valyl-L-histidyl-L-phenylalanyl-L-phenylalanyl-L-lysyl-L-asparaginyl-L-isoleucyl-L-valyl-L-threonyl-L-prolyl-L-arginyl-L-threonyl-L-proline	C93H144N26O23	Glu-Asn-Pro-Val-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro	GluAsnProValValHisPhePheLysAsnIleValThrProArgThrPro		chebi:15841		pmid	26082772;	;formula	C93H144N26O23
chebi:129947				[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(4-methylphenyl)sulfonyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-(2-pyridinyl)methanone		AGGYLPBOERKGHY-VWLOTQADSA-N	CC1=CC=C(C=C1)S(=O)(=O)N2CC3(CN(C3)C(=O)C4=CC=CC=N4)C5=C([C@@H]2CO)N(C6=C5C=CC(=C6)OC)C	InChI=1S/C29H30N4O5S/c1-19-7-10-21(11-8-19)39(36,37)33-18-29(16-32(17-29)28(35)23-6-4-5-13-30-23)26-22-12-9-20(38-3)14-24(22)31(2)27(26)25(33)15-34/h4-14,25,34H,15-18H2,1-3H3/t25-/m0/s1	C29H30N4O5S	546.639				lincs	LSM-41498;	;formula	C29H30N4O5S
chebi:66534				surugapyrrole A		N-[(1-hydroxy-4-methyl-1H-pyrrol-2-yl)carbonyl]-beta-alanine	C9H12N2O4	3-{[(1-hydroxy-4-methyl-1H-pyrrol-2-yl)carbonyl]amino}propanoic acid	InChI=1S/C9H12N2O4/c1-6-4-7(11(15)5-6)9(14)10-3-2-8(12)13/h4-5,15H,2-3H2,1H3,(H,10,14)(H,12,13)	212.20260	FOPVYEUKBVIKFE-UHFFFAOYSA-N	Cc1cc(C(=O)NCCC(O)=O)n(O)c1		chebi:25384	chebi:48611		reaxys	19111081;	;formula	C9H12N2O4;	;pmid	19129624
chebi:84				(-)-Caaverine		(-)-Caaverine	C17H17NO2	267.323	Noraporphin-1-ol, 2-methoxy-	InChI=1S/C17H17NO2/c1-20-14-9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(15(11)13)17(14)19/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m1/s1	DUSFBAYEYGRYOT-CYBMUJFWSA-N	COc1cc2CCN[C@@H]3Cc4ccccc4-c(c1O)c23				cas	6899-64-5;	;kegg	C09368;	;knapsack	C00001825;	;formula	C17H17NO2
chebi:119657				LSM-31103		ZTEKSXAQYWYLFD-RRQZXNHTSA-N	533.620	C29H35N5O5	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)C=CC4=CC=CC=C4)[C@H](C)CO	InChI=1S/C29H35N5O5/c1-18-15-34(19(2)17-35)28(36)24-13-23(12-11-22-9-7-6-8-10-22)14-30-27(24)38-25(18)16-33(5)29(37)31-26-20(3)32-39-21(26)4/h6-14,18-19,25,35H,15-17H2,1-5H3,(H,31,37)/t18-,19-,25+/m1/s1				lincs	LSM-31103;	;formula	C29H35N5O5
chebi:124525				1-(4-fluorophenyl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		InChI=1S/C24H31FN4O6S/c1-15-12-29(16(2)14-30)23(31)20-11-19(27-24(32)26-18-7-5-17(25)6-8-18)9-10-21(20)35-22(15)13-28(3)36(4,33)34/h5-11,15-16,22,30H,12-14H2,1-4H3,(H2,26,27,32)/t15-,16+,22+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	C24H31FN4O6S	522.592	MLGOEVOOOJSBLY-VVBPWWLESA-N				lincs	LSM-35967;	;formula	C24H31FN4O6S
chebi:72423				phosphatidylcholine 26:0		PC(26:0)	GPCho(26:0)	PC 26:0	C34H68NO8P	phosphatidylcholine(26:0)		chebi:57643		formula	C34H68NO8P
chebi:92108				N-[2-chloro-5-(trifluoromethyl)phenyl]-5-pyridin-4-yl-1,3,4-thiadiazol-2-amine		C14H8ClF3N4S	C1=CC(=C(C=C1C(F)(F)F)NC2=NN=C(S2)C3=CC=NC=C3)Cl	356.755	NELTYWCUMXMUAA-UHFFFAOYSA-N	InChI=1S/C14H8ClF3N4S/c15-10-2-1-9(14(16,17)18)7-11(10)20-13-22-21-12(23-13)8-3-5-19-6-4-8/h1-7H,(H,20,22)				lincs	LSM-2109;	;formula	C14H8ClF3N4S
chebi:103825				(2R)-2-[(4S,5R)-4-methyl-8-(2-methylphenyl)-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C25H36N2O4S/c1-6-13-26(5)16-24-19(3)15-27(20(4)17-28)32(29,30)25-12-11-21(14-23(25)31-24)22-10-8-7-9-18(22)2/h7-12,14,19-20,24,28H,6,13,15-17H2,1-5H3/t19-,20+,24-/m0/s1	OGNBHIXSMVQURJ-ROKPMTFOSA-N	C25H36N2O4S	460.631	CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=CC=C3C)[C@H](C)CO)C				lincs	LSM-15169;	;formula	C25H36N2O4S
chebi:88838				2-Ethyl-2-hexenal		PYLMCYQHBRSDND-SOFGYWHQSA-N	126.196	CCC/C=C(\\CC)/C=O	(2E)-2-ethylhex-2-enal	C8H14O	InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3/b8-6+		chebi:35746		hmdb	HMDB61945;	;pmid	16124263	11902946	19154152	24421258	15453697	18102909	12381133	19254022;	;formula	C8H14O
chebi:80959				N-Hydroxyl-tryptamine		ONCCc1c[nH]c2ccccc12	176.21510	SNIXRMIHFOIVBB-UHFFFAOYSA-N	InChI=1S/C10H12N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-13H,5-6H2	C10H12N2O				kegg	C17203;	;knapsack	C00007418;	;formula	C10H12N2O
chebi:40713				(2S,3R)-3-(4-hydroxyphenyl)-2-(4-\{[(2R)-2-pyrrolidin-1-ylpropyl]oxy\}phenyl)-2,3-dihydro-1,4-benzothiin-6-ol		C27H29NO4S	(2S,3R)-3-(4-hydroxyphenyl)-2-(4-{[(2R)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol	463.58950	(2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2R)-2-PYRROLIDIN-1-YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL				pdbechem	AIT;	;formula	C27H29NO4S
chebi:25179		chebi:6727		melanins		318.064	melanins	C18H10N2O4	Melanin				wikipedia	Melanin;	;kegg	C05606;	;hmdb	HMDB04068;	;formula	C18H10N2O4;	;cas	8049-97-6;	;pmid	16127932	11580175	15037924	9649719	14561553	8833318	15710333	8881670	2474282	9764853	11936269	11180945	10471651	9417788	2705868	15654979	16822060	12859618	11580176	16388960	9521433;	;metacyc	MELANIN
chebi:46647				myo-inositol 1,3,5-trisphosphate		C6H15O15P3	Ins(1,3,5)P3	myo-inositol 1,3,5-tris(dihydrogen phosphate)	O[C@H]1[C@H](OP(O)(O)=O)[C@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O	420.09558	inositol-(1,3,5)-triphosphate	RURWIJNHQMXJDV-GBKPYZKPSA-N	InChI=1S/C6H15O15P3/c7-1-4(19-22(10,11)12)2(8)6(21-24(16,17)18)3(9)5(1)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3-,4-,5+,6-		chebi:25450		beilstein	7553509;	;formula	C6H15O15P3
chebi:58993				5-(2,3-dimethoxy-4-methylphenyl)pentanoate		InChI=1S/C14H20O4/c1-10-8-9-11(6-4-5-7-12(15)16)14(18-3)13(10)17-2/h8-9H,4-7H2,1-3H3,(H,15,16)/p-1	5-(2,3-dimethoxy-4-methylphenyl)pentanoate	COc1c(C)ccc(CCCCC([O-])=O)c1OC	251.29830	LLBWHJKXNZPCGO-UHFFFAOYSA-M	5-(2,3-dimethoxy-4-methylphenyl)valerate	C14H19O4		chebi:35757		formula	C14H19O4
chebi:112938				2-[(2-acetamido-1-oxoethyl)amino]-3-phenylpropanoic acid ethyl ester		C15H20N2O4	InChI=1S/C15H20N2O4/c1-3-21-15(20)13(9-12-7-5-4-6-8-12)17-14(19)10-16-11(2)18/h4-8,13H,3,9-10H2,1-2H3,(H,16,18)(H,17,19)	CCOC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C	QOEKXHGEAZMFRR-UHFFFAOYSA-N	292.331		chebi:16670		lincs	LSM-24348;	;formula	C15H20N2O4
chebi:92553				2-chloro-5-nitro-N-pyridin-4-ylbenzamide		277.664	C1=CC(=C(C=C1[N+](=O)[O-])C(=O)NC2=CC=NC=C2)Cl	C12H8ClN3O3	FRPJSHKMZHWJBE-UHFFFAOYSA-N	InChI=1S/C12H8ClN3O3/c13-11-2-1-9(16(18)19)7-10(11)12(17)15-8-3-5-14-6-4-8/h1-7H,(H,14,15,17)				lincs	LSM-2690;	;formula	C12H8ClN3O3
chebi:102062				(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-N-(4-pyrimidinylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C1CC1CN2[C@H]3[C@H](CN4C3=CC=C(C4=O)C5=CC=C(C=C5)F)[C@H]([C@@H]2C(=O)NCC6=NC=NC=C6)CO	C27H28FN5O3	URDKMROJZUNSLX-YQIMAOPZSA-N	489.542	InChI=1S/C27H28FN5O3/c28-18-5-3-17(4-6-18)20-7-8-23-24-21(13-32(23)27(20)36)22(14-34)25(33(24)12-16-1-2-16)26(35)30-11-19-9-10-29-15-31-19/h3-10,15-16,21-22,24-25,34H,1-2,11-14H2,(H,30,35)/t21-,22-,24+,25-/m1/s1				lincs	LSM-13422;	;formula	C27H28FN5O3
chebi:123026				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		InChI=1S/C29H30FN3O6/c1-37-20-9-6-18(7-10-20)32-29(36)33-19-8-11-25-22(12-19)23-13-21(38-26(16-34)28(23)39-25)14-27(35)31-15-17-4-2-3-5-24(17)30/h2-12,21,23,26,28,34H,13-16H2,1H3,(H,31,35)(H2,32,33,36)/t21-,23-,26+,28+/m0/s1	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=C5F	C29H30FN3O6	CTJBWDZBZUSCES-CEDAICPMSA-N	535.565				lincs	LSM-34469;	;formula	C29H30FN3O6
chebi:71547				dihydroagarofuran		(3R,5aS,9R,9aS)-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine	InChI=1S/C15H26O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h11-12H,5-10H2,1-4H3/t11-,12-,14+,15+/m1/s1	dihydro-beta-agarofuran	C15H26O	222.36630	[H][C@@]12CC[C@]3(C)CCC[C@@H](C)[C@]3(C1)OC2(C)C	HVAVUZLEYSAYGE-UXOAXIEHSA-N		chebi:37407		reaxys	1423249;	;formula	C15H26O;	;pmid	16901807
chebi:90324				homocysteic acid		InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)	VBOQYPQEPHKASR-UHFFFAOYSA-N	2-Amino-4-sulfobutyric acid	2-amino-4-sulfobutanoic acid	OC(C(CCS(O)(=O)=O)N)=O	183.184	C4H9NO5S		chebi:37793	chebi:38031	chebi:83925		cas	1001-13-4;	;reaxys	1783391;	;formula	C4H9NO5S;	;pmid	27225950	26335909
chebi:103138				2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		VUOOERVJSWLFKU-TYPHKJRUSA-N	InChI=1S/C22H33N3O5S/c1-17-5-8-19(9-6-17)31(28,29)24-20-10-7-18(30-21(20)16-26)15-22(27)23-11-14-25-12-3-2-4-13-25/h5-10,18,20-21,24,26H,2-4,11-16H2,1H3,(H,23,27)/t18-,20+,21-/m0/s1	C22H33N3O5S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCCN3CCCCC3	451.581		chebi:35358		lincs	LSM-14483;	;formula	C22H33N3O5S
chebi:133449				hydroxy-fatty acyl-L-carnitine		C8H14NO4R	C([C@@H](CC([O-])=O)OC(=O)*)[N+](C)(C)C	a hydroxy-fatty acyl-L-carnitine	188.201		chebi:75659		formula	C8H14NO4R
chebi:94422				(1R,2R)-1-[(3S)-3-hydroxyoctyl]-5-methyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol		InChI=1S/C22H34O2/c1-3-4-5-9-18(23)10-11-19-21-12-16-8-6-7-15(2)20(16)13-17(21)14-22(19)24/h6-8,17-19,21-24H,3-5,9-14H2,1-2H3/t17?,18-,19+,21?,22+/m0/s1	CCCCC[C@@H](CC[C@H]1[C@@H](CC2C1CC3=C(C2)C(=CC=C3)C)O)O	330.505	C22H34O2	OLMBOBKKGZYZNU-OYQUQHOHSA-N				lincs	LSM-5119;	;formula	C22H34O2
chebi:81741				Iodosulfuron-methyl-sodium		Iodosulfuron-methyl sodium salt	InChI=1S/C14H14IN5O6S.Na/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2;/h4-6H,1-3H3,(H2,16,17,18,19,20,22);/q;+1/p-1	529.24200	[Na+].COC(=O)c1ccc(I)cc1S(=O)(=O)NC(=O)[N-]c1nc(C)nc(OC)n1	JUJFQMPKBJPSFZ-UHFFFAOYSA-M	C14H13IN5NaO6S				cas	144550-36-7;	;kegg	C18431;	;formula	C14H13IN5NaO6S
chebi:35357				trialkanoylamine		[*]C(=O)N(C([*])=O)C([*])=O	C3NO3R3	98.03700	trialkanoylamines	tertiary carboxamide		chebi:33258		formula	C3NO3R3
chebi:35237				cysteine zwitterion		cysteine	2-ammonio-3-mercaptopropanoate	cysteine zwitterion	InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)	XUJNEKJLAYXESH-UHFFFAOYSA-N	[NH3+]C(CS)C([O-])=O	121.15922	(+)H3N-CH(CH2SH)-COO(-)	2-ammonio-3-sulfanylpropanoate	C3H7NO2S				gmelin	49992;	;formula	C3H7NO2S
chebi:93049				6,6-dimethyl-3-(methylthio)-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid		C12H14O3S2	270.370	XOXHNCQEJNHCDW-UHFFFAOYSA-N	InChI=1S/C12H14O3S2/c1-12(2)4-6-8(7(13)5-12)11(16-3)17-9(6)10(14)15/h4-5H2,1-3H3,(H,14,15)	CC1(CC2=C(SC(=C2C(=O)C1)SC)C(=O)O)C		chebi:48436		lincs	LSM-3332;	;formula	C12H14O3S2
chebi:70805				pentalenolactone D		264.31690	MRLXXQBBRNRWDA-LIEMUPCESA-N	C15H20O4	[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)OC[C@@]1([H])C(=C2)C(O)=O	(4S,4aR,7aS,9aR)-4,6,6-trimethyl-3-oxo-1,3,4,5,6,7,7a,9a-octahydropentaleno[1,6a-c]pyran-9-carboxylic acid	InChI=1S/C15H20O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,16,17)/t8-,9-,11+,15-/m1/s1		chebi:79020	chebi:37667		metacyc	CPD-13621;	;reaxys	5347613;	;formula	C15H20O4;	;pmid	21250661
chebi:5618				Haplophyllidine		317.380	RNZIQNGNLJSLHV-KDOFPFPSSA-N	C18H23NO4	COc1c2CC[C@@H](O)[C@](CC=C(C)C)(OC)c2nc2occc12	Haplophyllidine	InChI=1S/C18H23NO4/c1-11(2)7-9-18(22-4)14(20)6-5-12-15(21-3)13-8-10-23-17(13)19-16(12)18/h7-8,10,14,20H,5-6,9H2,1-4H3/t14-,18+/m1/s1		chebi:35618		cas	18063-21-3;	;kegg	C10692;	;knapsack	C00002171;	;formula	C18H23NO4
chebi:132726				triacylglycerol 30:0		TAG 30:0	TG 30:0	C(C(OC(*)=O)COC(=O)*)OC(=O)*	C33H62O6	triacylglycerol(30:0)	173.101	TG(30:0)	TAG(30:0)		chebi:17855		formula	C33H62O6
chebi:57425				3-ethylmalate(2-)		2-ethyl-3-hydroxybutanedioate	CCC(C(O)C([O-])=O)C([O-])=O	InChI=1S/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)/p-2	2-ethyl-3-hydroxysuccinate	JUCRENBZZQKFGK-UHFFFAOYSA-L	160.12470	C6H8O5		chebi:28965		formula	C6H8O5
chebi:64081				RS 39604 hydrochloride		590.55900	InChI=1S/C26H36ClN3O6S.ClH/c1-34-20-12-19(13-21(14-20)35-2)17-36-26-16-24(28)23(27)15-22(26)25(31)5-4-18-6-9-30(10-7-18)11-8-29-37(3,32)33;/h12-16,18,29H,4-11,17,28H2,1-3H3;1H	RS 67506	RS67506	Cl.COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1	C26H37Cl2N3O6S	1-(4-Amino-5-chloro-2-methoxyphenyl)-3-(1-(2-methylsulphonylamino)ethyl-4-piperidinyl)-1-propanone hydrochloride	RS-67506	N-{2-[4-(3-{4-amino-5-chloro-2-[(3,5-dimethoxybenzyl)oxy]phenyl}-3-oxopropyl)piperidin-1-yl]ethyl}methanesulfonamide hydrochloride	QSMYZGMJSGUWPM-UHFFFAOYSA-N				cas	168986-61-6;	;reaxys	8889150;	;formula	C26H37Cl2N3O6S
chebi:109538				8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione		CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3CCCC3	InChI=1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14)	SCVHFRLUNIOSGI-UHFFFAOYSA-N	C12H16N4O2	248.282				lincs	LSM-20940;	;formula	C12H16N4O2
chebi:36524				guaiane		QAQCPAHQVOKALN-RMEBNNNOSA-N	guaiane	C15H28	(1S,3aS,4S,7R,8aS)-1,4-dimethyl-7-(propan-2-yl)decahydroazulene	InChI=1S/C15H28/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10-15H,5-9H2,1-4H3/t11-,12-,13+,14-,15-/m0/s1	(1S,3aS,4S,7R,8aS)-7-isopropyl-1,4-dimethyldecahydroazulene	[H][C@@]12CC[C@H](C)[C@]1([H])C[C@@H](CC[C@@H]2C)C(C)C	208.38282				beilstein	2038180;	;formula	C15H28
chebi:78317				civetone		cis-civetone	250.41950	(9Z)-cycloheptadec-9-en-1-one	ZKVZSBSZTMPBQR-UPHRSURJSA-N	InChI=1S/C17H30O/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h1-2H,3-16H2/b2-1-	O=C1CCCCCCC\\C=C/CCCCCCC1	C17H30O		chebi:3992		wikipedia	Civetone;	;agr	IND20424629;	;hmdb	HMDB31336;	;formula	C17H30O;	;cas	542-46-1;	;patent	WO2008075864	WO2005027889;	;pmid	3377826	18918792	22908580	818456;	;reaxys	1954923
chebi:119382				LSM-30831		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C#N)[C@@H](C)CO	CPEICJXEUQBQMC-BXOOBUKZSA-N	InChI=1S/C30H33N3O5S/c1-21-17-33(22(2)19-34)30(35)28-11-7-6-10-27(28)26-9-5-4-8-24(26)20-38-29(21)18-32(3)39(36,37)25-14-12-23(16-31)13-15-25/h4-15,21-22,29,34H,17-20H2,1-3H3/t21-,22+,29+/m1/s1	C30H33N3O5S	547.667		chebi:35358		lincs	LSM-30831;	;formula	C30H33N3O5S
chebi:100664				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		441.478	C23H27N3O6	InChI=1S/C23H27N3O6/c1-30-13-22(29)26-15-4-5-19-17(7-15)18-8-16(31-20(12-27)23(18)32-19)9-21(28)25-11-14-3-2-6-24-10-14/h2-7,10,16,18,20,23,27H,8-9,11-13H2,1H3,(H,25,28)(H,26,29)/t16-,18-,20-,23+/m1/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CN=CC=C4	HQZJCXNXJWTAKA-WVVHNUNQSA-N				lincs	LSM-12038;	;formula	C23H27N3O6
chebi:36978				rhombohedral graphite		C	rhombohedral graphite	carbon(hR6)		chebi:33418		gmelin	46622;	;formula	C
chebi:88473				1-Methoxy-4-propylbenzene		1-Methoxy-4-propyl-Benzene	Methyl p-propylphenyl ether	CCCC1=CC=C(C=C1)OC	P-Propylanisole	4-Propylmethoxybenzene	P-Propylmethoxybenzene	Dihydroanethole	Propylanisol	1-methoxy-4-propylbenzene	150.218	4-Propylanisole, 8CI	KBHWKXNXTURZCD-UHFFFAOYSA-N	P-N-Propyl anisole	P-N-Propylanisole	FEMA 2930	InChI=1S/C10H14O/c1-3-4-9-5-7-10(11-2)8-6-9/h5-8H,3-4H2,1-2H3	P-Propylphenol methyl ether	p-Propyl-Anisole	4-Propylanisole	P-Propyl anisole	1-Methoxy-4-propylbenzene, 9CI	C10H14O	4-N-Propylanisole		chebi:51683		cas	104-45-0;	;hmdb	HMDB32626;	;pmid	24421258;	;formula	C10H14O
chebi:129807				(1R,2aS,8bS)-2-acetyl-1-(hydroxymethyl)-N-(2-methoxyphenyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		InChI=1S/C21H23N3O4/c1-13(26)24-17-11-23(21(27)22-15-8-4-6-10-19(15)28-2)16-9-5-3-7-14(16)20(17)18(24)12-25/h3-10,17-18,20,25H,11-12H2,1-2H3,(H,22,27)/t17-,18+,20+/m1/s1	CC(=O)N1[C@@H]2CN(C3=CC=CC=C3[C@@H]2[C@@H]1CO)C(=O)NC4=CC=CC=C4OC	C21H23N3O4	QJDNWBNBGNMAFV-HBFSDRIKSA-N	381.426				lincs	LSM-41358;	;formula	C21H23N3O4
chebi:59871				D-alpha-amino acid zwitterion		C2H4NO2R	[NH3+][C@H]([*])C([O-])=O	a D-amino acid	D-alpha-amino acid zwitterions				formula	C2H4NO2R
chebi:97959				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide		C19H30N4O4S	C1CCN(CC1)CCC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)NC3=NC=CS3	InChI=1S/C19H30N4O4S/c24-13-16-15(21-17(25)6-10-23-8-2-1-3-9-23)5-4-14(27-16)12-18(26)22-19-20-7-11-28-19/h7,11,14-16,24H,1-6,8-10,12-13H2,(H,21,25)(H,20,22,26)/t14-,15+,16+/m1/s1	410.533	IZCYNDJXNVTGPG-PMPSAXMXSA-N				lincs	LSM-9338;	;formula	C19H30N4O4S
chebi:124779				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		389.489	InChI=1S/C21H31N3O4/c1-13-11-24(14(2)12-25)20(26)9-16-8-17(23-21(27)15-4-5-15)6-7-18(16)28-19(13)10-22-3/h6-8,13-15,19,22,25H,4-5,9-12H2,1-3H3,(H,23,27)/t13-,14+,19+/m0/s1	DLUYSMSGKJYNFL-IQUTYRLHSA-N	C21H31N3O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CNC)[C@H](C)CO				lincs	LSM-36221;	;formula	C21H31N3O4
chebi:122024				2-pyridin-4-yl-2,3-dihydro-1H-quinazolin-4-one		InChI=1S/C13H11N3O/c17-13-10-3-1-2-4-11(10)15-12(16-13)9-5-7-14-8-6-9/h1-8,12,15H,(H,16,17)	225.246	C13H11N3O	C1=CC=C2C(=C1)C(=O)NC(N2)C3=CC=NC=C3	WHSLICPSSNGCOM-UHFFFAOYSA-N				lincs	LSM-33467;	;formula	C13H11N3O
chebi:124398				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	InChI=1S/C24H32N4O6S/c1-16-13-28(17(2)15-29)23(30)12-19-11-20(26-24(31)18-7-9-25-10-8-18)5-6-21(19)34-22(16)14-27(3)35(4,32)33/h5-11,16-17,22,29H,12-15H2,1-4H3,(H,26,31)/t16-,17+,22+/m1/s1	504.601	BHBSJGZZHOSEPA-JLHGSKIFSA-N	C24H32N4O6S		chebi:25529		lincs	LSM-35840;	;formula	C24H32N4O6S
chebi:118701				1-(4-chlorophenyl)-3-[2-[(2S,5R,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]urea		InChI=1S/C21H25ClFN3O5S/c22-14-1-5-16(6-2-14)25-21(28)24-12-11-17-7-10-19(20(13-27)31-17)26-32(29,30)18-8-3-15(23)4-9-18/h1-6,8-9,17,19-20,26-27H,7,10-13H2,(H2,24,25,28)/t17-,19+,20-/m0/s1	C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)NC2=CC=C(C=C2)Cl)CO)NS(=O)(=O)C3=CC=C(C=C3)F	SOXWEHYVEMBZTM-SXLOBPIMSA-N	485.959	C21H25ClFN3O5S				lincs	LSM-30150;	;formula	C21H25ClFN3O5S
chebi:10123				Zoapatanol		Zoapatanol	C20H34O4	C[C@H](CCC[C@]1(C)OC\\C(CC[C@H]1O)=C\\CO)C(=O)CC=C(C)C	338.482	XRDHAXIOHKTIGF-JECBFZOVSA-N	InChI=1S/C20H34O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,11,16,19,21,23H,5-6,8-10,12-14H2,1-4H3/b17-11+/t16-,19-,20+/m1/s1				cas	71117-51-6;	;kegg	C09205;	;knapsack	C00003495;	;formula	C20H34O4
chebi:107885				1-(2-methylphenyl)-5-[[1-(phenylmethyl)-3,4-dihydro-2H-quinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione		C28H25N3O3	451.517	QGPFSAWVISDZSY-UHFFFAOYSA-N	InChI=1S/C28H25N3O3/c1-19-8-5-6-12-24(19)31-27(33)23(26(32)29-28(31)34)17-21-13-14-25-22(16-21)11-7-15-30(25)18-20-9-3-2-4-10-20/h2-6,8-10,12-14,16-17H,7,11,15,18H2,1H3,(H,29,32,34)	CC1=CC=CC=C1N2C(=O)C(=CC3=CC4=C(C=C3)N(CCC4)CC5=CC=CC=C5)C(=O)NC2=O				lincs	LSM-19262;	;formula	C28H25N3O3
chebi:89151				PI(20:1(11Z)/20:4(8Z,11Z,14Z,17Z))		[C@]1(C(C(C([C@](C1(O[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])(OP(OC([C@@](C(OC(C(C(C(C(C(C(C(C(C(/C(=C(\\C(C(C(C(C(C(C(C([H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])/[H])/[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])=O)([H])[H])(OC(C(C(C(C(C(C(/C(=C(\\C(/C(=C(\\C(/C(=C(\\C(/C(=C(\\C(C([H])([H])[H])([H])[H])/[H])/[H])([H])[H])/[H])/[H])([H])[H])/[H])/[H])([H])[H])/[H])/[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])=O)[H])([H])[H])(O[H])=O)[H]	1-Eicosenoyl-2-eicsoic acid	[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,41,44-49,52-56H,3-5,7,9-11,13,15-16,21-23,25,27-40H2,1-2H3,(H,57,58)/b8-6-,14-12-,19-17-,20-18-,26-24-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	PIno(20:1/20:4)	QUFNTZNEDJYRSX-SYZJQODJSA-N	PI(20:1n9/20:4n3)	PIno(40:5)	1-Eicosenoyl-2-eicsoatetraenoyl-sn-glycero-3-phosphoinositol	PI(20:1/20:4)	Phosphatidylinositol(40:5)	Phosphatidylinositol(20:1w9/20:4w3)	PIno(20:1w9/20:4w3)	C49H85O13P	913.167	PI(40:5)	Phosphatidylinositol(20:1n9/20:4n3)	Phosphatidylinositol(20:1/20:4)	PIno(20:1n9/20:4n3)	1-(11-Eicosenoyl)-2-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	1-Eicosenoyl-2-eicsoate	PI(20:1w9/20:4w3)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09874;	;metacyc	Phosphatidylinositols;	;formula	C49H85O13P;	;pmid	20671299
chebi:267413				balsalazide		balsalazidum	C17H15N3O6	357.31750	OC(=O)CCNC(=O)c1ccc(cc1)\\N=N\\c1ccc(O)c(c1)C(O)=O	5-[(E)-{4-[(2-carboxyethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoic acid	balsalazida	balsalazide	5-[4-(2-carboxy-ethylcarbamoyl)-phenylazo]-2-hydroxy-benzoic acid	InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19+	(E)-5-((4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxybenzoic acid	IPOKCKJONYRRHP-FMQUCBEESA-N	3-(2-{4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazinylidene)-6-oxocyclohexa-1,4-diene-1-carboxylic acid	(E)-5-({p-[(2-carboxyethyl)carbamoyl]phenyl}azo)-2-salicylic acid	balsalazido		chebi:25389		wikipedia	Balsalazide;	;beilstein	8081576;	;kegg	D07488;	;formula	C17H15N3O6;	;drugbank	DB01014;	;cas	80573-04-2;	;patent	US4412992	GB2080796;	;reaxys	8081576
chebi:5718				Hildecarpin		COc1cc2[C@@H]3Oc4cc5OCOc5cc4[C@]3(O)COc2cc1O	Hildecarpin	DQXBSJMCLQLJKV-DLBZAZTESA-N	C17H14O7	330.290	InChI=1S/C17H14O7/c1-20-13-2-8-11(4-10(13)18)21-6-17(19)9-3-14-15(23-7-22-14)5-12(9)24-16(8)17/h2-5,16,18-19H,6-7H2,1H3/t16-,17+/m0/s1		chebi:26377		cas	99624-64-3;	;kegg	C10424;	;knapsack	C00002533;	;formula	C17H14O7
chebi:64307				2,4-diaminobutyric acid		C4H10N2O2	2,4-diaminobutanoic acid	OGNSCSPNOLGXSM-UHFFFAOYSA-N	118.13440	Dbu	alpha,gamma-diaminobutanoic acid	NCCC(N)C(O)=O	alpha,gamma-diaminobutyric acid	InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)		chebi:33707	chebi:83925	chebi:35987		cas	305-62-4;	;reaxys	1721676;	;formula	C4H10N2O2
chebi:119822				2-(difluoromethyl)-4-benzo[h][1]benzopyranone		246.209	InChI=1S/C14H8F2O2/c15-14(16)12-7-11(17)10-6-5-8-3-1-2-4-9(8)13(10)18-12/h1-7,14H	KNUJYYIPVGGTID-UHFFFAOYSA-N	C1=CC=C2C(=C1)C=CC3=C2OC(=CC3=O)C(F)F	C14H8F2O2				lincs	LSM-31266;	;formula	C14H8F2O2
chebi:107679				2-(2-ethylphenoxy)-N-(4-sulfamoylphenyl)acetamide		InChI=1S/C16H18N2O4S/c1-2-12-5-3-4-6-15(12)22-11-16(19)18-13-7-9-14(10-8-13)23(17,20)21/h3-10H,2,11H2,1H3,(H,18,19)(H2,17,20,21)	334.392	C16H18N2O4S	CCC1=CC=CC=C1OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N	HSAPLXUGGAVLKM-UHFFFAOYSA-N		chebi:35358		lincs	LSM-19058;	;formula	C16H18N2O4S
chebi:65962				gigantetronenin		C37H66O7	3-(2-hydroxy-7-{5-[(8Z)-1,4,5-trihydroxyhenicos-8-en-1-yl]tetrahydrofuran-2-yl}heptyl)-5-methylfuran-2(5H)-one	InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(39)34(40)24-25-35(41)36-26-23-32(44-36)21-18-16-17-20-31(38)28-30-27-29(2)43-37(30)42/h14-15,27,29,31-36,38-41H,3-13,16-26,28H2,1-2H3/b15-14-	622.91570	LFIZQGRMDGWRQH-PFONDFGASA-N	CCCCCCCCCCCC\\C=C/CCC(O)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1		chebi:35681	chebi:50523		cas	145403-31-2;	;pmid	19319860	8021648	7673936	8778244	1479382	11783580;	;formula	C37H66O7;	;reaxys	6832033
chebi:125052				4-[4-[(1S,5R)-3-(1-oxo-2-phenylethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile		QYMIRNCPMKEYAE-MAOIWGCQSA-N	C1[C@@H]2C([C@@H](N2)CN1C(=O)CC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N	C26H23N3O	InChI=1S/C26H23N3O/c27-15-19-6-8-20(9-7-19)21-10-12-22(13-11-21)26-23-16-29(17-24(26)28-23)25(30)14-18-4-2-1-3-5-18/h1-13,23-24,26,28H,14,16-17H2/t23-,24+,26?	393.481		chebi:18379		lincs	LSM-36514;	;formula	C26H23N3O
chebi:99791				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	InChI=1S/C28H29N3O6/c1-35-23-7-3-2-5-17(23)15-30-26(33)13-20-12-22-21-11-19(31-28(34)18-6-4-10-29-14-18)8-9-24(21)37-27(22)25(16-32)36-20/h2-11,14,20,22,25,27,32H,12-13,15-16H2,1H3,(H,30,33)(H,31,34)/t20-,22-,25+,27+/m1/s1	FJJBSMMGLKBUIQ-RYFPDZNGSA-N	C28H29N3O6	503.547				lincs	LSM-11170;	;formula	C28H29N3O6
chebi:49275				chol-4-en-24-oic acid		358.55732	MBRXVOBWAQSXOY-HGZXIFPPSA-N	InChI=1S/C24H38O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h6,16,18-21H,4-5,7-15H2,1-3H3,(H,25,26)/t16-,18+,19-,20+,21+,23+,24-/m1/s1	chol-4-en-24-oic acid	C24H38O2	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O				beilstein	3157672;	;formula	C24H38O2;	;lipid_maps_instance	LMST04010264
chebi:114820				2-[(2S,4aR,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide		389.446	CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](O1)COC3=C(C=C(C=C3)NC(=O)C)C(=O)N2C	WVVDCAKHEAPTNY-YXJHDRRASA-N	InChI=1S/C20H27N3O5/c1-4-21-19(25)10-14-6-7-16-18(28-14)11-27-17-8-5-13(22-12(2)24)9-15(17)20(26)23(16)3/h5,8-9,14,16,18H,4,6-7,10-11H2,1-3H3,(H,21,25)(H,22,24)/t14-,16+,18+/m0/s1	C20H27N3O5		chebi:22160		lincs	LSM-26282;	;formula	C20H27N3O5
chebi:65502				1,7-bis (4-hydroxyphenyl)-1,4,6-heptatrien-3-one		InChI=1S/C19H16O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-14,21-22H/b3-1+,4-2+,10-7+	Oc1ccc(\\C=C\\C=C\\C(=O)\\C=C\\c2ccc(O)cc2)cc1	(1E,4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one	C19H16O3	PALMCMYYFAHUGA-BPTNNVFMSA-N	292.32850		chebi:51689		reaxys	6144614;	;formula	C19H16O3;	;pmid	15730265
chebi:49181				(R)-1,2-didecanoylglycerol		CCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCC	2,3-didecanoyl-sn-glycerol	InChI=1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m1/s1	(2R)-3-hydroxypropane-1,2-diyl didecanoate	GNSDEDOVXZDMKM-OAQYLSRUSA-N	400.59246	C23H44O5		chebi:11152		beilstein	8362656;	;formula	C23H44O5
chebi:113681				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		WXJCYEGRNWVSCE-DSNGTPCMSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	523.622	InChI=1S/C29H37N3O6/c1-18-13-32(19(2)16-33)28(34)12-22-11-23(30-29(35)21-5-6-21)7-9-24(22)38-27(18)15-31(3)14-20-4-8-25-26(10-20)37-17-36-25/h4,7-11,18-19,21,27,33H,5-6,12-17H2,1-3H3,(H,30,35)/t18-,19+,27+/m0/s1	C29H37N3O6				lincs	LSM-25113;	;formula	C29H37N3O6
chebi:37078				4-\{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino\}benzoate		Nc1nc2ncc(CNc3ccc(cc3)C([O-])=O)nc2c(=O)[nH]1	InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p-1	311.27578	C14H11N6O3	JOAQINSXLLMRCV-UHFFFAOYSA-M	4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoate		chebi:38793		formula	C14H11N6O3
chebi:112195				2-[(2,5-dimethylphenyl)sulfonylamino]-N-[4-(2-pyrimidinylsulfamoyl)phenyl]benzamide		537.614	InChI=1S/C25H23N5O5S2/c1-17-8-9-18(2)23(16-17)37(34,35)29-22-7-4-3-6-21(22)24(31)28-19-10-12-20(13-11-19)36(32,33)30-25-26-14-5-15-27-25/h3-16,29H,1-2H3,(H,28,31)(H,26,27,30)	C25H23N5O5S2	CC1=CC(=C(C=C1)C)S(=O)(=O)NC2=CC=CC=C2C(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CC=N4	QGTXBBCMOHMTQW-UHFFFAOYSA-N		chebi:22702		lincs	LSM-23607;	;formula	C25H23N5O5S2
chebi:112353				N-[(3-acetylanilino)-sulfanylidenemethyl]-3-chlorobenzamide		C16H13ClN2O2S	CC(=O)C1=CC(=CC=C1)NC(=S)NC(=O)C2=CC(=CC=C2)Cl	332.806	BXNQHLNGPJLMLN-UHFFFAOYSA-N	InChI=1S/C16H13ClN2O2S/c1-10(20)11-4-3-7-14(9-11)18-16(22)19-15(21)12-5-2-6-13(17)8-12/h2-9H,1H3,(H2,18,19,21,22)				lincs	LSM-23765;	;formula	C16H13ClN2O2S
chebi:77272				1,3-diacyl-sn-glycerol		O[C@H](COC([*])=O)COC([*])=O	C5H6O5R2	1,3-diacyl-sn-glycerol		chebi:47777		formula	C5H6O5R2
chebi:113972				4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C30H35N3O6/c1-19-15-33(20(2)18-34)29(35)26-13-24(23-6-5-7-25(12-23)38-4)14-31-28(26)39-27(19)17-32(3)16-21-8-10-22(11-9-21)30(36)37/h5-14,19-20,27,34H,15-18H2,1-4H3,(H,36,37)/t19-,20-,27+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	533.617	OEKKMSVCCRMVHL-OWOAZTCBSA-N	C30H35N3O6				lincs	LSM-25404;	;formula	C30H35N3O6
chebi:100381				LSM-11756		540.654	C32H36N4O4	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=NC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	BXWHKXPVJGEBOL-PFPZSTESSA-N	InChI=1S/C32H36N4O4/c1-21-17-36(22(2)19-37)32(39)30-29(26-11-7-8-12-27(26)35(30)4)25-10-6-5-9-24(25)20-40-28(21)18-34(3)31(38)23-13-15-33-16-14-23/h5-16,21-22,28,37H,17-20H2,1-4H3/t21-,22+,28+/m0/s1		chebi:46867		lincs	LSM-11756;	;formula	C32H36N4O4
chebi:89047				DG(20:3(5Z,8Z,11Z)/16:0/0:0)		(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate	Diacylglycerol	Diacylglycerol(36:3)	1-Meadoyl-2-palmitoyl-sn-glycerol	DAG(20:3n9/16:0)	Diglyceride	DG(20:3/16:0)	C39H70O5	618.972	O(C[C@](CO)(OC(CCCCCCCCCCCCCCC)=O)[H])C(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O	DAG(20:3w9/16:0)	DAG(36:3)	DAG(20:3/16:0)	Diacylglycerol(20:3w9/16:0)	Diacylglycerol(20:3n9/16:0)	InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h17-18,20,22,25,27,37,40H,3-16,19,21,23-24,26,28-36H2,1-2H3/b18-17-,22-20-,27-25-/t37-/m0/s1	Diacylglycerol(20:3/16:0)	DG(20:3n9/16:0)	DG(20:3w9/16:0)	BDNSPISIOGDGPS-NECMUMLTSA-N	DG(36:3)		chebi:18035		hmdb	HMDB07446;	;pmid	20671299;	;formula	C39H70O5
chebi:37794				aminosulfinic acid		aminosulfinic acids	aminosulfinic acid		chebi:37783		
chebi:69232				caerulomycin C		InChI=1S/C13H13N3O3/c1-18-11-7-9(8-15-17)16-12(13(11)19-2)10-5-3-4-6-14-10/h3-8,17H,1-2H3/b15-8+	(E)-1-(3,4-dimethoxy-2,2'-bipyridin-6-yl)-N-hydroxymethanimine	C13H13N3O3	259.26060	WZBOHQZLZFLYKP-OVCLIPMQSA-N	COc1cc(\\C=N\\O)nc(-c2ccccn2)c1OC		chebi:35618	chebi:22307		chemspider	26618626;	;pmid	21770434;	;formula	C13H13N3O3;	;reaxys	7485593
chebi:121984				2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid [2-[1-(3-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] ester		InChI=1S/C25H30N2O7S/c1-15(21-12-16-3-4-17(21)11-16)26-24(29)14-34-25(30)22-13-20(9-10-23(22)28)35(31,32)27-18-5-7-19(33-2)8-6-18/h5-10,13,15-17,21,27-28H,3-4,11-12,14H2,1-2H3,(H,26,29)	CC(C1CC2CCC1C2)NC(=O)COC(=O)C3=C(C=CC(=C3)S(=O)(=O)NC4=CC=C(C=C4)OC)O	C25H30N2O7S	NSWHJFJPCSXWJG-UHFFFAOYSA-N	502.582		chebi:36054		lincs	LSM-33427;	;formula	C25H30N2O7S
chebi:52815				cresyl violet		Nc1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1	5,9-diaminobenzo[a]phenoxazin-7-ium	DHRJOYDLBMLIFJ-UHFFFAOYSA-N	InChI=1S/C16H12N3O/c17-9-5-6-13-14(7-9)20-15-8-12(18)10-3-1-2-4-11(10)16(15)19-13/h1-8H,17-18H2/q+1	262.28600	C16H12N3O				beilstein	3910949;	;formula	C16H12N3O
chebi:84498				poly(cytidylic acid)		Polyribocytidylic acid	(C9H12N3O7P)nC18H26N6O15P2	Poly(rC)	polycytidylic acid	Poly C		chebi:15986		cas	30811-80-4;	;formula	(C9H12N3O7P)nC18H26N6O15P2
chebi:116478				4-[[3-methoxycarbonyl-4-methyl-5-(phenylmethyl)-2-thiophenyl]amino]-4-oxo-2-butenoic acid		CC1=C(SC(=C1C(=O)OC)NC(=O)C=CC(=O)O)CC2=CC=CC=C2	C18H17NO5S	359.398	HTYFKYNJJYRMJB-UHFFFAOYSA-N	InChI=1S/C18H17NO5S/c1-11-13(10-12-6-4-3-5-7-12)25-17(16(11)18(23)24-2)19-14(20)8-9-15(21)22/h3-9H,10H2,1-2H3,(H,19,20)(H,21,22)		chebi:48436		lincs	LSM-27932;	;formula	C18H17NO5S
chebi:82254				Heptopargil		CC1(C)C2CCC1(C)\\C(C2)=N\\OCC#C	C13H19NO	205.29610	InChI=1S/C13H19NO/c1-5-8-15-14-11-9-10-6-7-13(11,4)12(10,2)3/h1,10H,6-9H2,2-4H3/b14-11+	RYOCQKYEVIJALB-SDNWHVSQSA-N				cas	73886-28-9;	;kegg	C19134;	;formula	C13H19NO
chebi:93361				3-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]-1H-pyrimidine-2,4-dione		C21H25F3N4O2	C1CCC(CC1)N2C(=O)C=C(NC2=O)N3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F	InChI=1S/C21H25F3N4O2/c22-21(23,24)15-5-4-8-17(13-15)26-9-11-27(12-10-26)18-14-19(29)28(20(30)25-18)16-6-2-1-3-7-16/h4-5,8,13-14,16H,1-3,6-7,9-12H2,(H,25,30)	422.445	MFABFKUNLDYKGH-UHFFFAOYSA-N				lincs	LSM-3734;	;formula	C21H25F3N4O2
chebi:16275		chebi:12781	chebi:10194	chebi:44585	chebi:22346		all-trans-octaprenyl diphosphate		(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDROGEN DIPHOSPHATE	InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O	C40H68O7P2	722.91120	all-trans-Octaprenyl diphosphate	all-trans-octaprenyl pyrophosphate	(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl trihydrogen diphosphate	IKKLDISSULFFQO-DJMILUHSSA-N	Farnesylfarnesylgeraniol		chebi:53045	chebi:55337		pdbechem	OTP;	;kegg	C04146;	;formula	C40H68O7P2;	;lipid_maps_instance	LMPR01070226
chebi:127700				1-cyclohexyl-3-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		586.807	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CC4	C33H54N4O5	OYTWRKZESVKYOW-XDAUYTPDSA-N	InChI=1S/C33H54N4O5/c1-23-19-37(24(2)22-38)32(39)29-18-28(35-33(40)34-27-11-6-5-7-12-27)15-16-30(29)42-25(3)10-8-9-17-41-31(23)21-36(4)20-26-13-14-26/h15-16,18,23-27,31,38H,5-14,17,19-22H2,1-4H3,(H2,34,35,40)/t23-,24+,25-,31-/m1/s1		chebi:24995		lincs	LSM-39257;	;formula	C33H54N4O5
chebi:51000				zirconocene		Cp2Zr	InChI=1S/2C5H5.Zr/c2*1-2-4-5-3-1;/h2*1-5H;	C12C3C4C5C1[Zr]23451234C5C1C2C3C45	C10H10Zr	bis(eta(5)-cyclopentadienyl)zirconium	bis(eta(5)-cyclopentadienyl)zirconium(II)	MSWIXEBCYIMCRZ-UHFFFAOYSA-N	221.41040				gmelin	279249;	;formula	C10H10Zr;	;reaxys	13218592
chebi:59334				(R)-carisoprodol		260.33000	(2R)-2-[(carbamoyloxy)methyl]-2-methylpentyl propan-2-ylcarbamate	CCC[C@](C)(COC(N)=O)COC(=O)NC(C)C	(R)-2-methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate	OFZCIYFFPZCNJE-GFCCVEGCSA-N	C12H24N2O4	InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)/t12-/m1/s1		chebi:3419		formula	C12H24N2O4
chebi:96659				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C24H37N5O4/c1-18-13-28(19(2)16-30)24(31)6-5-11-29-21(12-25-26-29)17-33-23(18)15-27(3)14-20-7-9-22(32-4)10-8-20/h7-10,12,18-19,23,30H,5-6,11,13-17H2,1-4H3/t18-,19+,23+/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)OC)[C@H](C)CO	459.583	C24H37N5O4	VZSMXRDPAZDIAR-YCRNBWNJSA-N		chebi:24995		lincs	LSM-8038;	;formula	C24H37N5O4
chebi:29418				dioxidochlorine(1+)		O=[Cl+]=O	67.45150	ClO2	OClO+	[ClO2](+)	UVQYMEMTCMFUIN-UHFFFAOYSA-N	dioxidochlorine(1+)	InChI=1S/ClO2/c2-1-3/q+1	ClO2(+)				cas	25052-55-5;	;gmelin	100601;	;formula	ClO2
chebi:118791				N-[(2S,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		JLSMJUFCCBIUFG-QHAWAJNXSA-N	416.511	C23H32N2O5	InChI=1S/C23H32N2O5/c26-15-21-20(24-23(28)17-8-11-29-12-9-17)6-5-19(30-21)13-22(27)25-10-7-16-3-1-2-4-18(16)14-25/h1-4,17,19-21,26H,5-15H2,(H,24,28)/t19-,20+,21-/m1/s1	C1C[C@@H]([C@H](O[C@H]1CC(=O)N2CCC3=CC=CC=C3C2)CO)NC(=O)C4CCOCC4				lincs	LSM-30240;	;formula	C23H32N2O5
chebi:29214				sulfonic acid		acide sulfonique	Sulfonsaeure	BDHFUVZGWQCTTF-UHFFFAOYSA-N	82.08008	sulfonic acid	[SHO2(OH)]	[H]S(O)(=O)=O	InChI=1S/H2O3S/c1-4(2)3/h4H,(H,1,2,3)	sulphonic acid	hydridohydroxidodioxidosulfur	HSHO3	H2O3S				gmelin	1404640;	;formula	H2O3S
chebi:109032				1-(2-methoxyphenyl)-3-[(4-oxo-1-cyclohexa-2,5-dienylidene)methylamino]thiourea		C15H15N3O2S	COC1=CC=CC=C1NC(=S)NNC=C2C=CC(=O)C=C2	InChI=1S/C15H15N3O2S/c1-20-14-5-3-2-4-13(14)17-15(21)18-16-10-11-6-8-12(19)9-7-11/h2-10,16H,1H3,(H2,17,18,21)	BODUYMYAZGUSHO-UHFFFAOYSA-N	301.365		chebi:51683		lincs	LSM-20430;	;formula	C15H15N3O2S
chebi:82692				alpha-D-GalpA-(1->4)-alpha-D-GalpA-(1->4)-alpha-D-GalpA-(1->4)-alpha-D-GalpA		InChI=1S/C24H34O25/c25-1-2(26)13(17(34)35)47-22(7(1)31)45-11-4(28)9(33)24(49-15(11)19(38)39)46-12-5(29)8(32)23(48-16(12)20(40)41)44-10-3(27)6(30)21(42)43-14(10)18(36)37/h1-16,21-33,42H,(H,34,35)(H,36,37)(H,38,39)(H,40,41)/t1-,2+,3+,4+,5+,6+,7+,8+,9+,10+,11+,12+,13-,14-,15-,16-,21-,22-,23-,24-/m0/s1	O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O[C@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O	tetragalacturonic acid	722.51180	pectin tetrasaccharide	C24H34O25	alpha-D-galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronic acid	GOIKIOHGMNUNBL-XVJVAFNESA-N	alpha-D-GalA-(1->4)-alpha-D-GalA-(1->4)-alpha-D-GalA-(1->4)-alpha-D-GalA	alpha-D-galacturonosyl-(1->4)-alpha-D-galacturonosyl-(1->4)-alpha-D-galacturonosyl-(1->4)-alpha-D-galacturonic acid		chebi:33720		reaxys	1420317;	;formula	C24H34O25
chebi:88905				PC(20:4(8Z,11Z,14Z,17Z)/22:0)		866.243	Lecithin	PC aa C42:4	(2-{[(2R)-2-(docosanoyloxy)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(20:4n3/22:0)	GPCho(20:4w3/22:0)	PC(20:4w3/22:0)	GPCho(20:4/22:0)	Phosphatidylcholine(42:4)	GPCho(42:4)	Phosphatidylcholine(20:4n3/22:0)	C50H92NO8P	1-Eicsoic acid	PC(42:4)	Phosphatidylcholine(20:4/22:0)	1-Eicsoatetraenoyl-2-behenoyl-sn-glycero-3-phosphocholine	InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,28,30,48H,6-8,10,12-14,16,18-20,22,24-27,29,31-47H2,1-5H3/b11-9-,17-15-,23-21-,30-28-/t48-/m1/s1	Phosphatidylcholine(20:4w3/22:0)	1-Eicsoate	PC(20:4n3/22:0)	PC(20:4/22:0)	XJLHAZSETMTODV-OTCDWEGQSA-N	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08479;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H92NO8P;	;pmid	24023812
chebi:2404				acetosyringone		4-hydroxy-3,5-dimethoxyacetophenone	196.19988	1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one	4'-Hydroxy-3',5'-dimethoxyacetophenone	COc1cc(cc(OC)c1O)C(C)=O	OJOBTAOGJIWAGB-UHFFFAOYSA-N	InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3	C10H12O4	Acetosyringone		chebi:22187	chebi:51681		wikipedia	Acetosyringone;	;beilstein	1966119;	;lincs	LSM-25648;	;kegg	C10664;	;formula	C10H12O4;	;cas	2478-38-8;	;reaxys	1966119;	;knapsack	C00002686;	;pmid	24445177
chebi:63203				(-)-gamma-cadinene		204.35110	(-)-gamma-cadinene	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m1/s1	(1R,4aS,8aS)-7-methyl-4-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene	[H][C@]12C=C(C)CC[C@]1([H])C(=C)CC[C@@H]2C(C)C	WRHGORWNJGOVQY-RBSFLKMASA-N	C15H24	gamma-cadinene				kegg	C19738;	;formula	C15H24;	;cas	1460-97-5;	;reaxys	2501572;	;metacyc	CPD-12881;	;pmid	15516500	22164798
chebi:46739				(25S)-11alpha,20,26-trihydroxyecdysone		C27H44O9	KLDBEDBIBHZKCM-RPVATTIGSA-N	[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]1([H])[C@H](O)C[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC2=O)[C@@](C)(O)[C@H](O)CC[C@](C)(O)CO	(22R,25S)-2beta,3beta,11alpha,14,20,22,25,26-octahydroxy-5beta-cholest-7-en-6-one	InChI=1S/C27H44O9/c1-23(34,13-28)7-6-21(33)26(4,35)20-5-8-27(36)15-10-16(29)14-9-17(30)18(31)11-24(14,2)22(15)19(32)12-25(20,27)3/h10,14,17-22,28,30-36H,5-9,11-13H2,1-4H3/t14-,17+,18-,19+,20-,21+,22+,23-,24-,25+,26+,27+/m0/s1	512.63286				beilstein	8603187;	;formula	C27H44O9
chebi:94642				3-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-oxomethyl]amino]phenoxy]-N-methylbenzamide		C22H17ClF3N3O3	CNC(=O)C1=CC(=CC=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F	463.838	InChI=1S/C22H17ClF3N3O3/c1-27-20(30)13-3-2-4-17(11-13)32-16-8-5-14(6-9-16)28-21(31)29-15-7-10-19(23)18(12-15)22(24,25)26/h2-12H,1H3,(H,27,30)(H2,28,29,31)	CGFGJVMEGKQFPL-UHFFFAOYSA-N		chebi:35618		lincs	LSM-5610;	;formula	C22H17ClF3N3O3
chebi:96325				LSM-7704		InChI=1S/C24H31FN2O6S2/c1-5-6-19-7-12-24-22(13-19)33-23(17(2)14-27(18(3)16-28)35(24,31)32)15-26(4)34(29,30)21-10-8-20(25)9-11-21/h5-13,17-18,23,28H,14-16H2,1-4H3/t17-,18-,23-/m1/s1	PTEFBLKOTMQJFG-PMAPCBKXSA-N	C24H31FN2O6S2	526.644	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)S(=O)(=O)C3=CC=C(C=C3)F)C)[C@H](C)CO		chebi:35358		lincs	LSM-7704;	;formula	C24H31FN2O6S2
chebi:131372				iron(3+) phosphate tetrahydrate		FeH8O8P	InChI=1S/Fe.H3O4P.4H2O/c;1-5(2,3)4;;;;/h;(H3,1,2,3,4);4*1H2/q+3;;;;;/p-3	iron(3+) orthophosphate tetrahydrate	RTOYJIFECJCKIK-UHFFFAOYSA-K	FePO4.4H2O	ferric orthophosphate tetrahydrate	iron(3+) phosphate--water (1/4)	iron(III) orthophosphate tetrahydrate	ferric phosphate tetrahydrate	iron(III) phosphate tetrahydrate	[Fe+3].[O-]P([O-])(=O)[O-].O.O.O.O	222.878				wikipedia	Iron(III)_phosphate;	;formula	FeH8O8P
chebi:105106				N-(2-adamantyl)-4-bromo-1-methyl-3-pyrazolecarboxamide		C15H20BrN3O	InChI=1S/C15H20BrN3O/c1-19-7-12(16)14(18-19)15(20)17-13-10-3-8-2-9(5-10)6-11(13)4-8/h7-11,13H,2-6H2,1H3,(H,17,20)	CN1C=C(C(=N1)C(=O)NC2C3CC4CC2CC(C3)C4)Br	338.243	YEEUPRCHPAKFJO-UHFFFAOYSA-N				lincs	LSM-16469;	;formula	C15H20BrN3O
chebi:129623				[(1S)-7-methoxy-2-(3-methoxyphenyl)sulfonyl-1'-methyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C25H31N3O5S	CN1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)S(=O)(=O)C5=CC=CC(=C5)OC	485.598	YWWSFXVZQIOOMS-JOCHJYFZSA-N	InChI=1S/C25H31N3O5S/c1-27-11-9-25(10-12-27)16-28(34(30,31)19-6-4-5-17(13-19)32-2)22(15-29)24-23(25)20-8-7-18(33-3)14-21(20)26-24/h4-8,13-14,22,26,29H,9-12,15-16H2,1-3H3/t22-/m1/s1				lincs	LSM-41174;	;formula	C25H31N3O5S
chebi:58931				oxalatosuccinate(3-)		187.08380	InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3	[O-]C(=O)CC(C([O-])=O)C(=O)C([O-])=O	UFSCUAXLTRFIDC-UHFFFAOYSA-K	oxalosuccinate	1-oxopropane-1,2,3-tricarboxylate	C6H3O7		chebi:27092		formula	C6H3O7
chebi:19702				N(2)-methylguanosine		2-(methylamino)-9-(beta-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one	C11H15N5O5	297.26750	CNc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	2-Methylguanosine	InChI=1S/C11H15N5O5/c1-12-11-14-8-5(9(20)15-11)13-3-16(8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15,20)/t4-,6-,7-,10-/m1/s1	m2g	9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-(methylamino)-1,9-dihydro-6H-purin-6-one	7-Methylguanosine	N(2)-Methylguanosine	N-methylguanosine	SLEHROROQDYRAW-KQYNXXCUSA-N		chebi:25307		cas	2140-77-4;	;hmdb	HMDB05862;	;reaxys	46491	1031383;	;formula	C11H15N5O5;	;pmid	22770225	21735129	22337946
chebi:69025				berkeleyone B		COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)CCC(=O)OC(C)(C)C4=CC[C@]13C)C(=O)[C@](C)(O)C2=O	rel-methyl (7aS,8R,10S,12R,13aS,13bS)-10-hydroxy-5,5,7a,10,12,13b-hexamethyl-14-methylidene-3,9,11-trioxo-1,2,3,7,7a,9,10,11,12,13,13a,13b-dodecahydro-8,12-methanocycloocta[3,4]benzo[1,2-c]oxepine-8(5H)-carboxylate	C26H34O7	458.54400	IWYHWTWGKBGNTO-GSISZECUSA-N	InChI=1S/C26H34O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h9,16,31H,1,10-13H2,2-8H3/t16-,22+,23+,24-,25-,26-/m0/s1		chebi:25248	chebi:36130	chebi:50239	chebi:67265	chebi:37668	chebi:26878		pmid	21916432;	;formula	C26H34O7;	;reaxys	21969349
chebi:27444		chebi:19969	chebi:1460		but-3-yn-1-ol		ethynylmethyl carbinol	4-hydroxy-but-1-yne	1-butyn-4-ol	homopropargyl alcohol	OCCC#C	InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2	70.08980	OTJZCIYGRUNXTP-UHFFFAOYSA-N	but-3-yn-1-ol	4-hydroxy-1-butyne	C4H6O	3-butynyl alcohol	3-Butyn-1-ol	3-butynol		chebi:22967	chebi:73477		cas	927-74-2;	;kegg	C06146;	;formula	C4H6O;	;beilstein	773710;	;patent	CH680439;	;reaxys	773710;	;pmid	17434192
chebi:32666				L-glutaminium		C5H11N2O3	L-glutaminium	L-glutamine cation	ZDXPYRJPNDTMRX-VKHMYHEASA-O	NC(=O)CC[C@H]([NH3+])C(O)=O	147.15252	(1S)-4-amino-1-carboxy-4-oxobutan-1-aminium	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1/t3-/m0/s1		chebi:32679		formula	C5H11N2O3
chebi:73611				Met-Gly		206.26300	QXOHLNCNYLGICT-YFKPBYRVSA-N	InChI=1S/C7H14N2O3S/c1-13-3-2-5(8)7(12)9-4-6(10)11/h5H,2-4,8H2,1H3,(H,9,12)(H,10,11)/t5-/m0/s1	MG	C7H14N2O3S	L-Met-Gly	M-G	CSCC[C@H](N)C(=O)NCC(O)=O	Methionylglycine	L-methionylglycine		chebi:46761		cas	14486-03-4;	;hmdb	HMDB28973;	;reaxys	1726610;	;formula	C7H14N2O3S
chebi:109472				5-(4-chlorophenyl)-N-(2-furanylmethyl)-3-isoxazolecarboxamide		C1=COC(=C1)CNC(=O)C2=NOC(=C2)C3=CC=C(C=C3)Cl	WOGSIOPIATXPQR-UHFFFAOYSA-N	302.713	C15H11ClN2O3	InChI=1S/C15H11ClN2O3/c16-11-5-3-10(4-6-11)14-8-13(18-21-14)15(19)17-9-12-2-1-7-20-12/h1-8H,9H2,(H,17,19)				lincs	LSM-20869;	;formula	C15H11ClN2O3
chebi:101267				N-[(4S,7S,8S)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		VSOIFNIWZGPCNV-ZYLNGJIFSA-N	C27H43N3O4	473.649	InChI=1S/C27H43N3O4/c1-6-9-26(31)28-22-12-13-24-23(14-22)27(32)29(4)17-25(33-5)19(2)15-30(20(3)18-34-24)16-21-10-7-8-11-21/h12-14,19-21,25H,6-11,15-18H2,1-5H3,(H,28,31)/t19-,20-,25+/m0/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3CCCC3)C		chebi:24995		lincs	LSM-12634;	;formula	C27H43N3O4
chebi:107746				3-[[oxo-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methoxy]methyl]benzoic acid ethyl ester		428.438	InChI=1S/C25H20N2O5/c1-2-30-24(28)20-12-6-8-17(14-20)16-31-25(29)21-13-7-11-19(15-21)23-27-26-22(32-23)18-9-4-3-5-10-18/h3-15H,2,16H2,1H3	DPCWUCIWTFNWGI-UHFFFAOYSA-N	C25H20N2O5	CCOC(=O)C1=CC(=CC=C1)COC(=O)C2=CC=CC(=C2)C3=NN=C(O3)C4=CC=CC=C4		chebi:36054		lincs	LSM-19123;	;formula	C25H20N2O5
chebi:85073				12-methyloctadecanoyl-CoA		RWYZCQJNRLRWIV-FQUAXEBYSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(12-methyloctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}	C40H72N7O17P3S	InChI=1S/C40H72N7O17P3S/c1-5-6-7-14-17-28(2)18-15-12-10-8-9-11-13-16-19-31(49)68-23-22-42-30(48)20-21-43-38(52)35(51)40(3,4)25-61-67(58,59)64-66(56,57)60-24-29-34(63-65(53,54)55)33(50)39(62-29)47-27-46-32-36(41)44-26-45-37(32)47/h26-29,33-35,39,50-51H,5-25H2,1-4H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t28?,29-,33-,34-,35+,39-/m1/s1	CCCCCCC(C)CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1048.02300	12-methyloctadecanoyl-coenzyme A	12-methylstearoyl-coenzyme A	12-methylstearoyl-CoA		chebi:33184	chebi:85348	chebi:25271		formula	C40H72N7O17P3S
chebi:109521				1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-triazolecarboxamide		C22H22FN9O3	InChI=1S/C22H22FN9O3/c1-31(2)12-17-19(26-30-32(17)21-20(24)28-35-29-21)22(33)27-25-11-15-5-3-4-6-18(15)34-13-14-7-9-16(23)10-8-14/h3-11H,12-13H2,1-2H3,(H2,24,28)(H,27,33)	BYFXZSJFKNLVKP-UHFFFAOYSA-N	CN(C)CC1=C(N=NN1C2=NON=C2N)C(=O)NN=CC3=CC=CC=C3OCC4=CC=C(C=C4)F	479.468		chebi:35618		lincs	LSM-20919;	;formula	C22H22FN9O3
chebi:126261				(3S)-4-(3-bromophenyl)-3-(2-hydroxyethyl)-2-[oxo-(propan-2-ylamino)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid ethyl ester		CCOC(=O)C1=NC(=C2[C@@H](N(CC2=C1)C(=O)NC(C)C)CCO)C3=CC(=CC=C3)Br	476.364	C22H26BrN3O4	RISBSKFIYPXXNI-SFHVURJKSA-N	InChI=1S/C22H26BrN3O4/c1-4-30-21(28)17-11-15-12-26(22(29)24-13(2)3)18(8-9-27)19(15)20(25-17)14-6-5-7-16(23)10-14/h5-7,10-11,13,18,27H,4,8-9,12H2,1-3H3,(H,24,29)/t18-/m0/s1				lincs	LSM-37827;	;formula	C22H26BrN3O4
chebi:132160				6'-amino-1,3'-bis(2-deoxy-beta-D-erythro-pentofuranosyl)-5'-hydroxy-5-methyl-3,4-dihydro[4,4'-bipyrimidine]-2,2'(1H,3'H)-dione		dC64dT	469.447	InChI=1S/C19H27N5O9/c1-7-4-23(12-2-8(27)10(5-25)32-12)18(30)21-14(7)15-16(29)17(20)22-19(31)24(15)13-3-9(28)11(6-26)33-13/h4,8-14,25-29H,2-3,5-6H2,1H3,(H,21,30)(H2,20,22,31)/t8-,9-,10+,11+,12+,13+,14?/m0/s1	VEADYKUIEVTZDF-MRYLVPEFSA-N	6'-amino-1,3'-bis(2-deoxy-beta-D-erythro-pentofuranosyl)-5'-hydroxy-5-methyl-3,4-dihydro[4,4'-bipyrimidine]-2,2'(1H,3'H)-dione	CC1=CN(C(=O)NC1C=2N(C(=O)N=C(N)C2O)[C@@H]3O[C@@H]([C@H](C3)O)CO)[C@@H]4O[C@@H]([C@H](C4)O)CO	C19H27N5O9				pmid	22817898;	;formula	C19H27N5O9
chebi:106318				(2R,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CNC)Br)[C@H](C)CO	372.258	C15H22BrN3O3	WOUSVQRWYFHTGE-BREBYQMCSA-N	InChI=1S/C15H22BrN3O3/c1-9-7-19(10(2)8-20)15(21)12-4-11(16)5-18-14(12)22-13(9)6-17-3/h4-5,9-10,13,17,20H,6-8H2,1-3H3/t9-,10-,13+/m1/s1		chebi:35618		lincs	LSM-17678;	;formula	C15H22BrN3O3
chebi:124972				(1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(1-oxo-2-pyridin-4-ylethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C31H32FN5O4	InChI=1S/C31H32FN5O4/c1-41-23-6-7-24-25(17-23)35-29-26(18-38)37(30(40)34-22-4-2-21(32)3-5-22)19-31(28(24)29)10-14-36(15-11-31)27(39)16-20-8-12-33-13-9-20/h2-9,12-13,17,26,35,38H,10-11,14-16,18-19H2,1H3,(H,34,40)/t26-/m0/s1	HGIIRBPWYAQQMQ-SANMLTNESA-N	557.616	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)C(=O)CC5=CC=NC=C5)C(=O)NC6=CC=C(C=C6)F)CO				lincs	LSM-36432;	;formula	C31H32FN5O4
chebi:21049				D-mannaric acid		InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4-/m0/s1	DSLZVSRJTYRBFB-LDHWTSMMSA-N	C6H10O8	O[C@@H]([C@H](O)[C@H](O)C(O)=O)[C@H](O)C(O)=O	D-mannaric acid	210.13880		chebi:25161		beilstein	1728112;	;reaxys	1728112;	;formula	C6H10O8
chebi:89991				2,3-Dinor-TXB2		RJHNVFKNIJQTQF-LMIBIYGPSA-N	2,3-Dinorthromboxane	2,3-Dinor-thromboxane	342.428	O[C@@H](CCCCC)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\\CC(O)=O	C18H30O6	InChI=1S/C18H30O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+,18?/m0/s1	(3Z)-5-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]pent-3-enoic acid		chebi:26995		cas	63250-09-9;	;hmdb	HMDB02904;	;pmid	8252718	11090066	6517904	12679187	10941682	9373880	1868436	8308478;	;formula	C18H30O6
chebi:85285				N-(11Z)-icosenoylsphinganine		Cer(d18:0/20:1n-9)	N-(11Z-eicosenoyl)-sphinganine	InChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,36-37,40-41H,3-16,19-35H2,1-2H3,(H,39,42)/b18-17-/t36-,37+/m0/s1	C38H75NO3	N-(11Z)-eicosenoylsphinganine	C20:1n-9 DHCer	594.00700	N-gondoyldihydrosphingosine	N-gondoylsphinganine	N-(11Z)-icosenoyldihydrosphingosine	PULBITQLTXYVQX-FMECKOKGSA-N	N-(11Z)-eicosenoyldihydrosphingosine	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCC\\C=C/CCCCCCCC	(11Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]icos-11-enamide		chebi:85200		formula	C38H75NO3
chebi:100676				2-[(1S,3S,4aS,9aR)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		InChI=1S/C29H37N3O5/c1-18(19-8-4-2-5-9-19)30-27(34)16-22-15-24-23-14-21(32-29(35)31-20-10-6-3-7-11-20)12-13-25(23)37-28(24)26(17-33)36-22/h2,4-5,8-9,12-14,18,20,22,24,26,28,33H,3,6-7,10-11,15-17H2,1H3,(H,30,34)(H2,31,32,35)/t18-,22-,24-,26-,28+/m0/s1	C29H37N3O5	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCCC5	507.622	CGDALBMFLMENHX-VUBFOCLHSA-N				lincs	LSM-12050;	;formula	C29H37N3O5
chebi:115447				1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3-fluorophenyl)-1-(3-pyridinylmethyl)thiourea		InChI=1S/C24H22F2N4S/c1-16-21(22-13-19(26)7-8-23(22)28-16)9-11-30(15-17-4-3-10-27-14-17)24(31)29-20-6-2-5-18(25)12-20/h2-8,10,12-14,28H,9,11,15H2,1H3,(H,29,31)	C24H22F2N4S	436.522	JSJDJVKIJBHDEV-UHFFFAOYSA-N	CC1=C(C2=C(N1)C=CC(=C2)F)CCN(CC3=CN=CC=C3)C(=S)NC4=CC(=CC=C4)F				lincs	LSM-26904;	;formula	C24H22F2N4S
chebi:59443				alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp		alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc	C18H32O16	alphaGal(1->3)betaGal(1->4)betaGlc	Galalpha1-3Galbeta1-4Glcbeta	InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14-,15+,16-,17-,18+/m1/s1	OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	504.43710	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose	Gala1-3Galb1-4Glcb	ODDPRQJTYDIWJU-MDSPGJTKSA-N		chebi:60946		beilstein	7343634;	;pmid	11844492	7982214	9458010	11792992	25568069	7521740	19443021;	;formula	C18H32O16;	;reaxys	7343634
chebi:35425		chebi:21081	chebi:4236		D-ribose 1-phosphate		D-ribose 1-phosphates	YXJDFQJKERBOBM-SOOFDHNKSA-N	OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H]1O	InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1	D-ribofuranose 1-(dihydrogen phosphate)	D-Ribose 1-phosphate	230.10980	C5H11O8P	1-O-phosphono-D-ribofuranose				pmid	22770225;	;formula	C5H11O8P	230.10980;	;reaxys	3549018
chebi:101587				LSM-12950		450.571	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4CC4)[C@H](C)CO	GOHLAUSVLSRLLT-OSWQYVSFSA-N	InChI=1S/C27H34N2O4/c1-18-14-29(19(2)16-30)27(32)24-11-7-6-10-23(24)22-9-5-4-8-21(22)17-33-25(18)15-28(3)26(31)20-12-13-20/h4-11,18-20,25,30H,12-17H2,1-3H3/t18-,19+,25+/m0/s1	C27H34N2O4				lincs	LSM-12950;	;formula	C27H34N2O4
chebi:9238				Spiredine		Spiredine	353.456	SMCYLHSXVDDYCA-UXTSAHMASA-N	C[C@@]12CCC[C@]34[C@@H](C5C[C@@H]6C(=C)C[C@@]5(CC(=O)[C@H]13)[C@H]4C6=O)N1CCOC21	C22H27NO3	InChI=1S/C22H27NO3/c1-11-9-21-10-14(24)16-20(2)4-3-5-22(16)17(21)15(25)12(11)8-13(21)18(22)23-6-7-26-19(20)23/h12-13,16-19H,1,3-10H2,2H3/t12-,13?,16-,17-,18-,19?,20-,21+,22+/m1/s1				cas	60062-45-5;	;kegg	C08711;	;knapsack	C00001667;	;formula	C22H27NO3
chebi:34977				Sipatrigine		InChI=1S/C15H16Cl3N5/c1-22-2-4-23(5-3-22)15-20-8-11(14(19)21-15)10-6-9(16)7-12(17)13(10)18/h6-8H,2-5H2,1H3,(H2,19,20,21)	372.680	C15H16Cl3N5	PDOCBJADCWMDGL-UHFFFAOYSA-N	BW619C89	Sipatrigine	CN1CCN(CC1)c1ncc(c(N)n1)-c1cc(Cl)cc(Cl)c1Cl				cas	130800-90-7;	;kegg	C13852;	;formula	C15H16Cl3N5
chebi:124768				1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C28H36F3N5O5	OKJNHRXFXKLGLC-PMAPCBKXSA-N	579.612	InChI=1S/C28H36F3N5O5/c1-16(2)32-27(40)35(5)14-23-17(3)13-36(18(4)15-37)25(38)21-7-6-8-22(24(21)41-23)34-26(39)33-20-11-9-19(10-12-20)28(29,30)31/h6-12,16-18,23,37H,13-15H2,1-5H3,(H,32,40)(H2,33,34,39)/t17-,18-,23-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO				lincs	LSM-36210;	;formula	C28H36F3N5O5
chebi:121247				(3aR,6aS)-3-(3,4-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]isoxazole-4,6-dione		CC1=CC(=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)ON=C3C4=CC(=C(C=C4)OC)OC)C	380.395	InChI=1S/C21H20N2O5/c1-11-5-7-14(12(2)9-11)23-20(24)17-18(22-28-19(17)21(23)25)13-6-8-15(26-3)16(10-13)27-4/h5-10,17,19H,1-4H3/t17-,19+/m1/s1	MNLFDKMPGGSOKV-MJGOQNOKSA-N	C21H20N2O5				lincs	LSM-32690;	;formula	C21H20N2O5
chebi:122647				N-[(5S,6S,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		WSQGAZSPVHYFJA-RZQQEMMASA-N	InChI=1S/C23H35N3O6/c1-7-21(27)24-17-8-9-18-19(10-17)32-13-16(3)26(22(28)14-30-5)11-15(2)20(31-6)12-25(4)23(18)29/h8-10,15-16,20H,7,11-14H2,1-6H3,(H,24,27)/t15-,16+,20+/m0/s1	C23H35N3O6	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)COC)C)OC)C	449.541		chebi:24995		lincs	LSM-34090;	;formula	C23H35N3O6
chebi:133134				prostaglandin H3(1-)		C(=C\\C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](C/C=C\\CC)O)OO2)\\CCCC([O-])=O	C20H29O5	349.442	prostaglandin H3	PVTQTOGPOPGQGE-SAMSIYEGSA-M	InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h3-4,6-7,12-13,15-19,21H,2,5,8-11,14H2,1H3,(H,22,23)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1		chebi:26344		formula	C20H29O5
chebi:2551				Alchorneine		C12H19N3O	Alchorneine	RCNXAKUMTKVCLL-JTQLQIEISA-N	CON1[C@@H](CN2C=CC(C)(C)N=C12)C(C)=C	221.299	InChI=1S/C12H19N3O/c1-9(2)10-8-14-7-6-12(3,4)13-11(14)15(10)16-5/h6-7,10H,1,8H2,2-5H3/t10-/m0/s1				cas	28340-21-8;	;kegg	C10566;	;knapsack	C00002311;	;formula	C12H19N3O
chebi:98573				LSM-9952		InChI=1S/C28H39N3O4/c1-20-16-31(21(2)18-32)28(34)25-13-9-8-12-24(25)23-11-7-6-10-22(23)19-35-26(20)17-30(5)27(33)14-15-29(3)4/h6-13,20-21,26,32H,14-19H2,1-5H3/t20-,21+,26+/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CCN(C)C)[C@@H](C)CO	IEBNCDQMHLDDBS-SWYRRKHMSA-N	C28H39N3O4	481.628				lincs	LSM-9952;	;formula	C28H39N3O4
chebi:119937				2-(2-hydroxyethylthio)-N-(2-methylphenyl)acetamide		InChI=1S/C11H15NO2S/c1-9-4-2-3-5-10(9)12-11(14)8-15-7-6-13/h2-5,13H,6-8H2,1H3,(H,12,14)	225.309	DWVBORWVKUNRGX-UHFFFAOYSA-N	C11H15NO2S	CC1=CC=CC=C1NC(=O)CSCCO		chebi:13248		lincs	LSM-31380;	;formula	C11H15NO2S
chebi:107133				N-(3-chloro-4-fluorophenyl)-2-[5-(dimethylsulfamoyl)-2-(ethylamino)anilino]acetamide		TUZCTPIIVYQBIR-UHFFFAOYSA-N	428.910	CCNC1=C(C=C(C=C1)S(=O)(=O)N(C)C)NCC(=O)NC2=CC(=C(C=C2)F)Cl	InChI=1S/C18H22ClFN4O3S/c1-4-21-16-8-6-13(28(26,27)24(2)3)10-17(16)22-11-18(25)23-12-5-7-15(20)14(19)9-12/h5-10,21-22H,4,11H2,1-3H3,(H,23,25)	C18H22ClFN4O3S		chebi:22475		lincs	LSM-18487;	;formula	C18H22ClFN4O3S
chebi:79228				(3R,9R)-3,9-dihydroxydecanoic acid		C[C@@H](O)CCCCC[C@@H](O)CC(O)=O	(3R,9R)-3,9-dihydroxydecanoic acid	C10H20O4	204.26340	NTFDPMTZBRANNS-RKDXNWHRSA-N	InChI=1S/C10H20O4/c1-8(11)5-3-2-4-6-9(12)7-10(13)14/h8-9,11-12H,2-7H2,1H3,(H,13,14)/t8-,9-/m1/s1	(R,R)-3,9-dihydroxydecanoic acid		chebi:61355	chebi:78954	chebi:59554	chebi:35972		formula	C10H20O4
chebi:76458				(2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-)		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	2trans,8cis,11cis,14cis,17cis-icosapentaenoyl-CoA(4-)	(2E,8Z,11Z,14Z,17Z)-eicosapentaenoyl-CoA	InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,20-21,28-30,34-36,40,51-52H,4,7,10,13,16-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b6-5-,9-8-,12-11-,15-14-,21-20+/t30-,34-,35-,36+,40-/m1/s1	PTROMSLVPFEIQJ-QPYOYMCKSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,8Z,11Z,14Z,17Z)-icosa-2,8,11,14,17-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(2E,8Z,11Z,14Z,17Z)-eicosapentaenoyl-CoA(4-)	(2E,8Z,11Z,14Z,17Z)-eicosapentaenoyl-coenzyme A(4-)	C41H60N7O17P3S	(2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-coenzyme A(4-)	1047.93800		chebi:58856		formula	C41H60N7O17P3S
chebi:119013				1-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(3-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]-3-(2-methoxyphenyl)urea		IYNBDOOKZCJAQL-JUXOCIIHSA-N	452.507	COC1=CC=CC=C1NC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCN3C=C(N=N3)C4=CN=CC=C4	InChI=1S/C23H28N6O4/c1-32-21-7-3-2-6-18(21)25-23(31)26-19-9-8-17(33-22(19)15-30)10-12-29-14-20(27-28-29)16-5-4-11-24-13-16/h2-7,11,13-14,17,19,22,30H,8-10,12,15H2,1H3,(H2,25,26,31)/t17-,19-,22+/m1/s1	C23H28N6O4				lincs	LSM-30462;	;formula	C23H28N6O4
chebi:132545				fatty acid 8:2		FA 8:2	45.017	C8H12O2	C(=O)(O)*	free fatty acid 8:2		chebi:35366		formula	C8H12O2
chebi:52028				8-methoxyfurocoumarin		8-methoxyfuranocoumarins	8-methoxyfurocoumarin	an 8-methoxyfurocoumarin	C12H3O4R5	211.14980	8-methoxyfurocoumarins	8-methoxyfuranocoumarin				formula	C12H3O4R5
chebi:87826				L-methionine sulfoximine zwitterion		180.227	L-methionine sulfoximine	InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1	methionine sulfoximine zwitterion	[O-]C(=O)[C@H](CCS(=N)(=O)C)[NH3+]	SXTAYKAGBXMACB-DPVSGNNYSA-N	C5H12N2O3S	(2S)-2-azaniumyl-4-(S-methanesulfonimidoyl)butanoate		chebi:59869		metacyc	CPD-9035;	;formula	C5H12N2O3S;	;pmid	17253769
chebi:114018				2-fluoro-N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C30H33FN2O7S2/c1-21-18-33(22(2)20-34)42(37,38)30-16-13-24(10-9-23-11-14-25(39-4)15-12-23)17-27(30)40-28(21)19-32(3)41(35,36)29-8-6-5-7-26(29)31/h5-8,11-17,21-22,28,34H,18-20H2,1-4H3/t21-,22+,28-/m0/s1	C30H33FN2O7S2	616.724	YGCNTAWRLGQTMN-TYPXCFOJSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@H](C)CO		chebi:35358		lincs	LSM-25450;	;formula	C30H33FN2O7S2
chebi:108958				2,4-dimethyl-N-[4-(1-pyrrolidinyl)phenyl]benzamide		CC1=CC(=C(C=C1)C(=O)NC2=CC=C(C=C2)N3CCCC3)C	C19H22N2O	TVNBYCYZEQXVHN-UHFFFAOYSA-N	InChI=1S/C19H22N2O/c1-14-5-10-18(15(2)13-14)19(22)20-16-6-8-17(9-7-16)21-11-3-4-12-21/h5-10,13H,3-4,11-12H2,1-2H3,(H,20,22)	294.391		chebi:22702		lincs	LSM-20356;	;formula	C19H22N2O
chebi:98419				1-[(2R,3S)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]urea		PIYRLUCWZXVSBU-HYFFOGBASA-N	InChI=1S/C23H31ClFN3O5S/c1-16(13-28(17(2)15-29)23(30)26-21-8-6-5-7-20(21)25)22(33-4)14-27(3)34(31,32)19-11-9-18(24)10-12-19/h5-12,16-17,22,29H,13-15H2,1-4H3,(H,26,30)/t16-,17+,22-/m1/s1	C23H31ClFN3O5S	516.028	C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC		chebi:35358		lincs	LSM-9798;	;formula	C23H31ClFN3O5S
chebi:34929				Pregna-4,11-diene-3,20-dione		InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,11-12,16-19H,4-8,10H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1	312.447	Pregna-4,11-diene-3,20-dione	CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C=C[C@]12C	11-Dehydroprogesterone	C21H28O2	XMUAORABVRJUDU-LEKSSAKUSA-N		chebi:36885		cas	2625-60-7;	;kegg	C14646;	;formula	C21H28O2
chebi:27837		chebi:1048	chebi:19518		2-cyanopyridine		2-Pyridinecarbonitrile	2-Cyanopyridine	Picolinic acid nitrile	pyridine-2-carbonitrile	FFNVQNRYTPFDDP-UHFFFAOYSA-N	InChI=1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H	C6H4N2	Picolinonitrile	2-Pyridyl nitrile	N#Cc1ccccn1	2-Pyridinecarboxylic acid, nitrile	104.10940		chebi:23438		beilstein	107710;	;kegg	C02221;	;formula	C6H4N2;	;cas	100-70-9;	;reaxys	107710;	;pmid	16909267	23202484
chebi:122969				2-[(1R,3R,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		DKMWIPSTNBBBEH-RABBPKIPSA-N	597.634	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6	C34H32FN3O6	InChI=1S/C34H32FN3O6/c35-28-8-4-5-9-29(28)38-34(41)37-22-12-15-30-26(16-22)27-17-25(43-31(20-39)33(27)44-30)18-32(40)36-19-21-10-13-24(14-11-21)42-23-6-2-1-3-7-23/h1-16,25,27,31,33,39H,17-20H2,(H,36,40)(H2,37,38,41)/t25-,27+,31-,33-/m1/s1		chebi:35618		lincs	LSM-34412;	;formula	C34H32FN3O6
chebi:52170				hydrabamine(1+)		InChI=1S/C42H64N2/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3/p+1/t37-,38-,39-,40-,41+,42+/m0/s1	597.97890	C42H65N2	[H][N+]([H])(CCNC[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C	XGIHQYAWBCFNPY-AZOCGYLKSA-O	N-{2-[abieta-8(14),9(11),12-trien-18-ylamino]ethyl}abieta-8(14),9(11),12-trien-18-aminium				formula	C42H65N2
chebi:117160				3-(2-methylpropylthio)-1H-1,2,4-triazol-5-amine		QRRACGCDDYGSMN-UHFFFAOYSA-N	C6H12N4S	InChI=1S/C6H12N4S/c1-4(2)3-11-6-8-5(7)9-10-6/h4H,3H2,1-2H3,(H3,7,8,9,10)	172.253	CC(C)CSC1=NNC(=N1)N		chebi:35683		lincs	LSM-28609;	;formula	C6H12N4S
chebi:34918				phenyl salicylate		salol	2-Phenoxycarbonylphenol	C13H10O3	phenyl 2-hydroxybenzoate	2-Hydroxy-benzoic acid phenyl ester	salicylic acid phenyl ester	Phenol salicylate	InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H	ZQBAKBUEJOMQEX-UHFFFAOYSA-N	Oc1ccccc1C(=O)Oc1ccccc1	Phenyl-2-hydroxybenzoate	214.21670		chebi:36054		wikipedia	Phenyl_salicylate;	;cas	118-55-8;	;kegg	C14163;	;hmdb	HMDB32018;	;formula	C13H10O3;	;gmelin	219822;	;beilstein	393969;	;pmid	18031889	7326927	1650428	24004914;	;reaxys	393969
chebi:111072				N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		553.734	InChI=1S/C32H47N3O5/c1-23-20-35(24(2)22-36)32(38)28-19-27(33(4)5)15-16-29(28)40-25(3)12-10-11-17-39-30(23)21-34(6)31(37)18-26-13-8-7-9-14-26/h7-9,13-16,19,23-25,30,36H,10-12,17-18,20-22H2,1-6H3/t23-,24+,25-,30-/m1/s1	ZGCRSIABJPRXFC-FJRSXGRASA-N	C32H47N3O5	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3		chebi:24995		lincs	LSM-22515;	;formula	C32H47N3O5
chebi:36438		chebi:18615	chebi:10939		(9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoate		YZBZORUZOSCZRN-YWHLHSFDSA-M	(9Z)-11-{(3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-ylidene}undec-9-enoate	291.40518	InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1/b10-3-,11-8-,17-14?/t16-/m0/s1	[H]C(\\C=C/CCCCCCCC([O-])=O)=C1O[C@H]1C\\C=C/CC	(9Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoate	(9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoate	C18H27O3		chebi:76567	chebi:57560		kegg	C04672;	;formula	C18H27O3
chebi:84815				1,2-di-octadecadienoyl-sn-glycero-3-phosphocholine		C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	781.5622	C44H80NO8P		chebi:64520		formula	C44H80NO8P
chebi:59945				(S)-2-ureidoglycine		133.10600	(2S)-amino(carbamoylamino)ethanoic acid	(2S)-ureidoglycine	C3H7N3O3	N[C@@H](NC(N)=O)C(O)=O	VTFWFHCECSOPSX-SFOWXEAESA-N	InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1	(2S)-amino(carbamoylamino)acetic acid	(2S)-(carbamoylamino)glycine		chebi:16282		kegg	C02091;	;knapsack	C00007467;	;pmid	20038185;	;formula	C3H7N3O3
chebi:123043				2-[(1S,3S,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)OC	InChI=1S/C17H23NO5/c1-18(2)10-4-5-14-12(6-10)13-7-11(8-16(20)21-3)22-15(9-19)17(13)23-14/h4-6,11,13,15,17,19H,7-9H2,1-3H3/t11-,13+,15-,17-/m0/s1	321.369	LRUFLDYNMXBWAO-QOOGKBOQSA-N	C17H23NO5				lincs	LSM-34486;	;formula	C17H23NO5
chebi:80879				Ophiopogonin B		OWGURJWJHWYCIQ-AKYREZHBSA-N	InChI=1S/C39H62O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(40)14-27(38(21,6)24(23)10-11-37(25,28)5)49-36-34(32(44)30(42)20(4)48-36)50-35-33(45)31(43)29(41)19(3)47-35/h7,17-20,22-36,40-45H,8-16H2,1-6H3/t17-,18+,19+,20-,22-,23-,24+,25+,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-/m1/s1	C39H62O12	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1	722.90240				cas	38971-41-4;	;kegg	C17038;	;formula	C39H62O12
chebi:110203				2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2S,3R,4R,5R)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-1-benzopyran-4-one		C21H20O11	448.378	InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7?,15-,17+,18+,21-/m0/s1	CC1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O	OXGUCUVFOIWWQJ-IWSUUXMFSA-N				lincs	LSM-21652;	;formula	C21H20O11
chebi:24559				1,3-dinitro-5-nitroso-1,3,5-triazinane		206.11718	LOSVOOKTCVILPF-UHFFFAOYSA-N	C3H6N6O5	1,3-dinitro-5-nitroso-1,3,5-triazinane	hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine	InChI=1S/C3H6N6O5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3H2	[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)N=O		chebi:35803		um-bbd_compid	c0640;	;formula	C3H6N6O5
chebi:67729				12alpha-Deoxoscalarin		C27H42O4	430.62000	InChI=1S/C27H42O4/c1-16(28)31-21-14-20-25(4)12-7-11-24(2,3)18(25)10-13-26(20,5)19-9-8-17-15-30-23(29)22(17)27(19,21)6/h8,18-23,29H,7,9-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,25-,26-,27+/m0/s1	[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC=C3CO[C@@H](O)[C@]43[H])[C@@]1(C)CCCC2(C)C	IDZDIJBVDDHIIM-XJYMFQQYSA-N				pmid	21548580;	;formula	C27H42O4
chebi:105394				N-(2-naphthalenyl)-2-[[6-[[[2-(2-naphthalenylamino)-2-oxoethyl]thio]methyl]-2-pyridinyl]methylthio]acetamide		537.698	C1=CC=C2C=C(C=CC2=C1)NC(=O)CSCC3=NC(=CC=C3)CSCC(=O)NC4=CC5=CC=CC=C5C=C4	ZGOOIKKVRQUFFH-UHFFFAOYSA-N	C31H27N3O2S2	InChI=1S/C31H27N3O2S2/c35-30(33-26-14-12-22-6-1-3-8-24(22)16-26)20-37-18-28-10-5-11-29(32-28)19-38-21-31(36)34-27-15-13-23-7-2-4-9-25(23)17-27/h1-17H,18-21H2,(H,33,35)(H,34,36)				lincs	LSM-16757;	;formula	C31H27N3O2S2
chebi:53171				4,9-dimethyldodeca-2,4,6,8,10-pentaenedial		C14H16O2	InChI=1S/C14H16O2/c1-13(9-5-11-15)7-3-4-8-14(2)10-6-12-16/h3-12H,1-2H3/b4-3+,9-5+,10-6+,13-7+,14-8+	[H]C(=O)\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C([H])=O	216.27560	(2E,4E,6E,8E,10E)-4,9-dimethyldodeca-2,4,6,8,10-pentaenedial	QXJSYJRWEUENRT-PSAUJTBTSA-N		chebi:51688	chebi:38124		beilstein	1707063;	;pmid	12509521;	;formula	C14H16O2
chebi:84970				(4R)-ipsdienol		152.23340	(R)-(-)-ipsdienol	C10H16O	InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5-6,10-11H,1,4,7H2,2-3H3/t10-/m0/s1	NHMKYUHMPXBMFI-JTQLQIEISA-N	CC(C)=C[C@H](O)CC(=C)C=C	(4R)-ipsdienol	(4R)-2-methyl-6-methylideneocta-2,7-dien-4-ol		chebi:35681		cas	60894-97-5;	;metacyc	CPD-8835;	;pmid	22101251;	;formula	C10H16O;	;reaxys	3587752
chebi:67034				N-(2-hydroxyoctadecanoyl)sphinganine		Cer(d18:0/18:0(2OH))	N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyoctadecanamide	InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(40)36(41)37-33(32-38)34(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,38-40H,3-32H2,1-2H3,(H,37,41)/t33-,34+,35?/m0/s1	583.96910	N-(2-hydroxyoctadecanoyl)dihydroceramide	CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC	N-(2-hydroxyoctadecanoyl)dihydrosphingosine	C36H73NO4	N-(2-hydroxyoctadecanoyl)sphinganine	N-(2-hydroxyoctadecanoyl)-sphinganine	DHC-B' 18:0/18:0	TWVUZTCVZAHCIE-GWDKEWMYSA-N		chebi:83247		formula	C36H73NO4;	;lipid_maps_instance	LMSP02020030
chebi:5160				Forsythiaside		DTOUWTJYUCZJQD-UJERWXFOSA-N	InChI=1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1	Forsythiaside	C29H36O15	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O	624.588		chebi:24689		cas	79916-77-1;	;kegg	C10456;	;knapsack	C00002744;	;formula	C29H36O15
chebi:74909				1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine(1-)		C40H75NO10P	InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b18-17-/t36-,37+/m1/s1	760.99800	1-(9Z)-octadecenoyl-2-hexadecanoyl-sn-glycero-3-phosphoserine	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O	(2S,8R,19Z)-2-azaniumyl-5-oxido-11-oxo-8-(palmitoyloxy)-4,6,10-trioxa-5-phosphaoctacos-19-en-1-oate 5-oxide	ILJAXXNZNFOOQA-DAQGAKHBSA-M	(2S,8R,19Z)-2-azaniumyl-5-oxido-11-oxo-8-(haxadecanoyloxy)-4,6,10-trioxa-5-phosphaoctacos-19-en-1-oate 5-oxide	1-C18:1(omega-9)-2-C16:0-phosphatidylserine(1-)	1-(9Z)-octadecenoyl-2-hexadecanoyl-sn-glycero-3-phospho-L-serine(1-)		chebi:72058		formula	C40H75NO10P
chebi:110716				(5R,6S,9R)-14-[[anilino(oxo)methyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		C30H38N6O6	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C	578.660	AHCGLCWYVPJPSC-ANSQWYIGSA-N	InChI=1S/C30H38N6O6/c1-18-15-36(30(39)33-27-20(3)34-42-21(27)4)19(2)17-41-25-14-23(32-29(38)31-22-10-8-7-9-11-22)12-13-24(25)28(37)35(5)16-26(18)40-6/h7-14,18-19,26H,15-17H2,1-6H3,(H,33,39)(H2,31,32,38)/t18-,19+,26-/m0/s1		chebi:24995		lincs	LSM-22161;	;formula	C30H38N6O6
chebi:29143				3-methyl-1-hydroxybutylthiamine diphosphate		495.44844	InChI=1S/C17H28N4O7P2S/c1-10(2)7-14(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)15(31-17)5-6-29(23,24)28-30(25,26)27/h8,10,14,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1	3-methyl-1-hydroxybutyl-thiamine diphosphate	1-hydroxy-3-methylbutyl-thiamine diphosphate	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-3-methylbutyl)-5-{2-[hydroxy(phosphonooxy)phosphoryl]ethyl}-4-methyl-1,3-thiazol-3-ium	1-hydroxy-3-methylbutyl-thiamine pyrophosphate	3-methyl-1-hydroxybutyl-thiamine pyrophosphate	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-2-(1-hydroxy-3-methylbutyl)-4-methyl-1,3-thiazol-3-ium	C17H29N4O7P2S	FNWPWAAIDUNOEO-UHFFFAOYSA-O	CC(C)CC(O)c1sc(CCP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N				formula	C17H29N4O7P2S
chebi:88420				PI(16:0/22:3(10Z,13Z,16Z))		BJRKLYRUFGEVOD-NYRYSPHWSA-N	InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,39,42-47,50-54H,3-10,12,14-16,19,22-38H2,1-2H3,(H,55,56)/b13-11-,18-17-,21-20-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	Phosphatidylinositol(16:0/22:3w6)	PIno(16:0/22:3n6)	PIno(16:0/22:3)	Phosphatidylinositol(16:0/22:3)	[(2R)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-3-(hexadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	Phosphatidylinositol(16:0/22:3n6)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	Phosphatidylinositol(38:3)	PI(16:0/22:3n6)	PIno(38:3)	PI(16:0/22:3)	C47H85O13P	PI(16:0/22:3w6)	1-Hexadecanoyl-2-(10Z,13Z,16Z-docosatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	1-Palmitoyl-2-(10Z,13Z,16Z-docosatrienoyl)-sn-glycero-3-phosphoinositol	PI(38:3)	889.146	PIno(16:0/22:3w6)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09792;	;metacyc	Phosphatidylinositols;	;formula	C47H85O13P;	;pmid	20671299
chebi:107146				LSM-18500		MYHUWKTZJYGGBT-UHFFFAOYSA-O	InChI=1S/C15H15N5OS/c1-9-4-3-5-10(2)12(9)20-11(21)6-22-15-13-14(17-7-16-13)18-8-19-15/h3-5,7-8H,6H2,1-2H3,(H,20,21)(H,16,17,18,19)/p+1	CC1=C(C(=CC=C1)C)NC(=O)CSC2=[NH+]C=NC3=C2NC=N3	C15H16N5OS	314.387		chebi:35666		lincs	LSM-18500;	;formula	C15H16N5OS
chebi:119337				LSM-30786		RTAWYMNQWKWMFE-BXOOBUKZSA-N	C33H36FN3O4	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N2C)[C@@H](C)CO	557.656	InChI=1S/C33H36FN3O4/c1-21-17-37(22(2)19-38)33(40)31-30(27-11-7-8-12-28(27)36(31)4)26-10-6-5-9-24(26)20-41-29(21)18-35(3)32(39)23-13-15-25(34)16-14-23/h5-16,21-22,29,38H,17-20H2,1-4H3/t21-,22+,29+/m1/s1		chebi:46867		lincs	LSM-30786;	;formula	C33H36FN3O4
chebi:96758				3-(2-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3F)N=N2)[C@@H](C)CO	C23H33FN6O4	476.545	UGDLKAPALXLDHQ-WWMYMODYSA-N	InChI=1S/C23H33FN6O4/c1-16-11-30(17(2)14-31)22(32)9-6-10-29-12-18(26-27-29)15-34-21(16)13-28(3)23(33)25-20-8-5-4-7-19(20)24/h4-5,7-8,12,16-17,21,31H,6,9-11,13-15H2,1-3H3,(H,25,33)/t16-,17+,21+/m1/s1		chebi:24995		lincs	LSM-8137;	;formula	C23H33FN6O4
chebi:93723				LSM-4216		417.477	C20H16FNO4S2	C1=CC(=CC(=C1)OCC2=CC=C(C=C2)F)C=C3C(=O)N(C(=S)S3)CCC(=O)O	InChI=1S/C20H16FNO4S2/c21-15-6-4-13(5-7-15)12-26-16-3-1-2-14(10-16)11-17-19(25)22(20(27)28-17)9-8-18(23)24/h1-7,10-11H,8-9,12H2,(H,23,24)	ICGJMQLTLREJES-UHFFFAOYSA-N		chebi:35618		lincs	LSM-4216;	;formula	C20H16FNO4S2
chebi:113647				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		YPROYXXRHQGNKF-BNJCFXFUSA-N	InChI=1S/C30H35N3O7S/c1-20-15-33(21(2)18-34)30(35)25-14-23(31-41(36,37)24-7-5-4-6-8-24)10-12-26(25)40-29(20)17-32(3)16-22-9-11-27-28(13-22)39-19-38-27/h4-14,20-21,29,31,34H,15-19H2,1-3H3/t20-,21+,29+/m0/s1	C30H35N3O7S	581.682	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO		chebi:35358		lincs	LSM-25079;	;formula	C30H35N3O7S
chebi:123236				N-[4-(dibutylsulfamoyl)phenyl]-2-thiophen-2-ylacetamide		CCCCN(CCCC)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CC2=CC=CS2	C20H28N2O3S2	InChI=1S/C20H28N2O3S2/c1-3-5-13-22(14-6-4-2)27(24,25)19-11-9-17(10-12-19)21-20(23)16-18-8-7-15-26-18/h7-12,15H,3-6,13-14,16H2,1-2H3,(H,21,23)	408.581	QEJHLSBDMXBLQO-UHFFFAOYSA-N		chebi:35358		lincs	LSM-34678;	;formula	C20H28N2O3S2
chebi:62660				beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-Glc-ol		CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O	InChI=1S/C28H50N2O21/c1-8(35)29-15-21(43)18(40)12(5-33)47-26(15)46-7-14-20(42)25(51-27-16(30-9(2)36)22(44)19(41)13(6-34)48-27)23(45)28(49-14)50-24(11(38)4-32)17(39)10(37)3-31/h10-28,31-34,37-45H,3-7H2,1-2H3,(H,29,35)(H,30,36)/t10-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26+,27-,28-/m0/s1	750.69740	N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-D-sorbitol	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-D-glucitol	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-D-sorbitol	HVKKAOHPPMOWPZ-QBCJABOYSA-N	beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-Glc-ol	N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-D-glucitol	C28H50N2O21				pmid	4112563;	;formula	C28H50N2O21
chebi:120071				LSM-31514		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CS4)C5=CC=CC=C5N2C)[C@@H](C)CO	C30H35N3O5S2	OMNPDJXLWRDGEE-YZIHRLCOSA-N	581.749	InChI=1S/C30H35N3O5S2/c1-20-16-33(21(2)18-34)30(35)29-28(24-12-7-8-13-25(24)32(29)4)23-11-6-5-10-22(23)19-38-26(20)17-31(3)40(36,37)27-14-9-15-39-27/h5-15,20-21,26,34H,16-19H2,1-4H3/t20-,21+,26-/m1/s1		chebi:46867		lincs	LSM-31514;	;formula	C30H35N3O5S2
chebi:87699				alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		Neu5Aca2-6Galb1-4GlcNAcb1-2Mana1-6(GlcNAcb1-4)(Neu5Aca2-6Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	C92H151N7O67	InChI=1S/C92H151N7O67/c1-22(109)93-43-29(116)8-91(89(140)141,165-74(43)50(120)31(118)10-100)145-20-40-55(125)62(132)66(136)84(154-40)158-70-37(16-106)152-82(48(60(70)130)98-27(6)114)163-77-64(134)53(123)34(13-103)149-87(77)144-19-42-73(161-80-46(96-25(4)112)57(127)52(122)33(12-102)148-80)76(68(138)86(156-42)160-72-39(18-108)151-81(47(59(72)129)97-26(5)113)157-69-36(15-105)147-79(139)45(58(69)128)95-24(3)111)162-88-78(65(135)54(124)35(14-104)150-88)164-83-49(99-28(7)115)61(131)71(38(17-107)153-83)159-85-67(137)63(133)56(126)41(155-85)21-146-92(90(142)143)9-30(117)44(94-23(2)110)75(166-92)51(121)32(119)11-101/h29-88,100-108,116-139H,8-21H2,1-7H3,(H,93,109)(H,94,110)(H,95,111)(H,96,112)(H,97,113)(H,98,114)(H,99,115)(H,140,141)(H,142,143)/t29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55-,56-,57+,58+,59+,60+,61+,62-,63-,64-,65-,66+,67+,68-,69+,70+,71+,72+,73+,74+,75+,76+,77-,78-,79+,80-,81-,82-,83-,84-,85-,86-,87-,88+,91+,92+/m0/s1	N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-[N-acetyl-beta-D-glucosaminyl-(1->4)]-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	2427.194	O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO[C@@]4(C[C@@H]([C@H]([C@@](O4)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)NC(C)=O)C[C@H]5O[C@H]([C@H]([C@H]([C@@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(C)=O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO[C@@]%10(C[C@@H]([C@H]([C@@](O%10)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)NC(C)=O)O)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@@H]%11CO)O[C@H]%12[C@@H]([C@H]([C@@H](O[C@@H]%12CO)O)NC(C)=O)O)NC(C)=O)O	VQGGNEZIKMMNBU-HHOMLALYSA-N	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[beta-D-GlcNAc-(1->4)]-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc				pmid	25568069;	;formula	C92H151N7O67
chebi:118705				2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@@H]1CC[C@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2	356.439	C16H24N2O5S	XITZEOXYAYTYOD-NWANDNLSSA-N	InChI=1S/C16H24N2O5S/c1-18(2)16(20)10-12-8-9-14(15(11-19)23-12)17-24(21,22)13-6-4-3-5-7-13/h3-7,12,14-15,17,19H,8-11H2,1-2H3/t12-,14+,15+/m0/s1				lincs	LSM-30154;	;formula	C16H24N2O5S
chebi:60532				ferriheme a(1-)		InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+3/p-4/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;	HIXFOFPPNIASLP-ONCSLILDSA-J	C49H54FeN4O6	ferriheme a	850.82100	[H]C(=O)C1=C(CCC([O-])=O)C2=[N]3C1=Cc1c(C)c(C(O)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe+]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2		chebi:24479		formula	C49H54FeN4O6
chebi:73243				midodrine(1+)		rac-2-{[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]amino}-2-oxoethanaminium	255.29030	PTKSEFOSCHHMPD-UHFFFAOYSA-O	InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)/p+1	COc1ccc(OC)c(c1)C(O)CNC(=O)C[NH3+]	C12H19N2O4				formula	C12H19N2O4
chebi:107779				2-(1-ethyl-4-oxo-3-furo[3,4]pyrrolo[3,5-c][1,2,4]triazinyl)-N-[4-(2-furanyl)butan-2-yl]propanamide		396.440	CCC1=NN(C(=O)C2=CC3=C(N21)C=CO3)C(C)C(=O)NC(C)CCC4=CC=CO4	InChI=1S/C21H24N4O4/c1-4-19-23-25(21(27)17-12-18-16(24(17)19)9-11-29-18)14(3)20(26)22-13(2)7-8-15-6-5-10-28-15/h5-6,9-14H,4,7-8H2,1-3H3,(H,22,26)	C21H24N4O4	QBDMSRDFZMFARG-UHFFFAOYSA-N				lincs	LSM-19156;	;formula	C21H24N4O4
chebi:128541				N-(cyclobutylmethyl)-4-fluoro-N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]benzamide		382.472	DMHXWWBXSKPLMN-BHDDXSALSA-N	C23H27FN2O2	C1CC(C1)CN(C[C@H]2[C@H]([C@H](N2)CO)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)F	InChI=1S/C23H27FN2O2/c24-19-11-9-18(10-12-19)23(28)26(13-16-5-4-6-16)14-20-22(21(15-27)25-20)17-7-2-1-3-8-17/h1-3,7-12,16,20-22,25,27H,4-6,13-15H2/t20-,21+,22+/m0/s1				lincs	LSM-40095;	;formula	C23H27FN2O2
chebi:37521				(1Z,3E,5E,7E,9Z,11Z,13E,15E,17E)-cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene		(1Z,3E,5E,7E,9Z,11Z,13E,15E,17E)-cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene	C18H18	234.33552	InChI=1S/C18H18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1-18H/b2-1-,3-1-,4-2-,5-3+,6-4+,7-5+,8-6+,9-7+,10-8+,11-9+,12-10+,13-11+,14-12+,15-13+,16-14+,17-15-,18-16-,18-17-	STQWAGYDANTDNA-IYKOGQIXSA-N	[H]c1cc([H])cc([H])c([H])c([H])c([H])cc([H])cc([H])cc([H])c([H])c([H])c([H])c1		chebi:33852		beilstein	2041075;	;formula	C18H18
chebi:95076				sodium 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate		411.433	C22H22N5NaO2	C1CN(CCC2=CC=CC=C21)C3=CC(=NC(=N3)C4=CN=CC=C4)NCCC(=O)[O-].[Na+]	InChI=1S/C22H23N5O2.Na/c28-21(29)7-11-24-19-14-20(26-22(25-19)18-6-3-10-23-15-18)27-12-8-16-4-1-2-5-17(16)9-13-27;/h1-6,10,14-15H,7-9,11-13H2,(H,28,29)(H,24,25,26);/q;+1/p-1	ZBQSYIOCAWRFHG-UHFFFAOYSA-M				lincs	LSM-6327;	;formula	C22H22N5NaO2
chebi:87817				D-ribitol 1-phosphate(2-)		1-O-phosphonato-D-ribitol	OC[C@H]([C@H]([C@H](COP(=O)([O-])[O-])O)O)O	InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m1/s1	VJDOAZKNBQCAGE-MROZADKFSA-L	D-ribitol 1-phosphate	C5H11O8P	230.110				pmid	25513739;	;formula	C5H11O8P
chebi:116360				N-[3-cyano-1-(2-furanylmethyl)-10-methyl-5-oxo-2-dipyrido[3,4-c:1',2'-f]pyrimidinylidene]-2-furancarboxamide		InChI=1S/C23H15N5O4/c1-14-5-2-8-27-19(14)25-21-17(23(27)30)11-15(12-24)20(26-22(29)18-7-4-10-32-18)28(21)13-16-6-3-9-31-16/h2-11H,13H2,1H3	425.397	CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=NC(=O)C4=CC=CO4)N3CC5=CC=CO5)C#N	C23H15N5O4	HSLVLERSHNOGAH-UHFFFAOYSA-N				lincs	LSM-27814;	;formula	C23H15N5O4
chebi:72927				cardiolipin 80:10(2-)		C89H152O17P2	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	1556.0965	CL 80:10		chebi:62237		pmid	18454555;	;formula	C89H152O17P2
chebi:81383				Dihydroabietic acid		CC(C)[C@@H]1CC[C@H]2C(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(O)=O)=C1	BTAURFWABMSODR-NZODBCNPSA-N	C20H32O2	InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-14,16-17H,5-11H2,1-4H3,(H,21,22)/t14-,16+,17-,19-,20-/m1/s1	304.46690				cas	19407-37-5;	;kegg	C17920;	;formula	C20H32O2
chebi:69517				rubiarbonol L		(1R,3S,3aR,5aS,5bS,7aR,9S,11aS,13aR,13bR)-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-1,9-diol	InChI=1S/C30H50O3/c1-18(2)21-16-22(32)25-29(7)13-10-19-20(28(29,6)14-15-30(21,25)17-31)8-9-23-26(3,4)24(33)11-12-27(19,23)5/h10,18,20-25,31-33H,8-9,11-17H2,1-7H3/t20-,21+,22-,23+,24+,25-,27-,28+,29-,30-/m1/s1	DKVGZFGCLJVLKK-YXAPDXBNSA-N	CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C	458.71620	C30H50O3				reaxys	22020814;	;formula	C30H50O3;	;pmid	21973054
chebi:111446				5-(4-methoxyphenyl)-6-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one		274.300	GAPUSCMJOWRXQN-UHFFFAOYSA-N	InChI=1S/C12H10N4O2S/c1-18-8-4-2-7(3-5-8)16-11(17)9-6-13-15-10(9)14-12(16)19/h2-6H,1H3,(H2,13,14,15,19)	COC1=CC=C(C=C1)N2C(=O)C3=CNNC3=NC2=S	C12H10N4O2S				lincs	LSM-22902;	;formula	C12H10N4O2S
chebi:78287				8-demethyl-8-(2,3,4-O-trimethyl-alpha-L-rhamnosyl)tetracenomycin C		C31H34O15	646.59270	8-demethyl-8-(2,3,4-tri-O-methyl-alpha-L-rhamnosyl)-tetracenomycin C	GDMKCWSZMAFALT-WNSZSYCKSA-N	methyl (6aR,7S,10aR)-3-[(6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranosyl)oxy]-6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate	CO[C@H]1[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(O)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@H](OC)[C@@H]1OC	InChI=1S/C31H34O15/c1-11-18-13(9-15(19(11)28(37)44-7)46-29-24(43-6)23(42-5)22(41-4)12(2)45-29)8-14-20(21(18)33)27(36)30(38)17(32)10-16(40-3)26(35)31(30,39)25(14)34/h8-10,12,22-24,26,29,33,35,38-39H,1-7H3/t12-,22-,23+,24+,26+,29-,30+,31+/m0/s1	12-demethylelloramycin A		chebi:25248	chebi:27848	chebi:51286	chebi:51689	chebi:47985		pmid	11376004;	;formula	C31H34O15
chebi:85221				N-icosanoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-)		FPTSLKCBYZXNAK-JHWHEROUSA-M	CCCCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\\C=C/CCCCCCCC	773.09530	C43H83NO8P	N-eicosanoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-)	1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(N-eicosanoyl)-ethanolamine	(2R)-2-hydroxy-3-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(icosanoylamino)ethyl phosphate	InChI=1S/C43H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)44-37-38-51-53(48,49)52-40-41(45)39-50-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,41,45H,3-17,19-20,22-40H2,1-2H3,(H,44,46)(H,48,49)/p-1/b21-18-/t41-/m1/s1		chebi:85216		pmid	16818490;	;formula	C43H83NO8P
chebi:59950				neopinone(1+)		InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3/p+1/t12-,17+,18+/m1/s1	neopinone	3-methoxy-17-methyl-6-oxo-8,14-didehydro-4,5alpha-epoxymorphinan-17-ium	C18H20NO3	COc1ccc2C[C@H]3[NH+](C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC=C35	LJVKMVSYTWPNGA-UUWFMWQGSA-O	298.35630				pmid	20228795;	;formula	C18H20NO3
chebi:133107				clofencet(1-)		2-(4-chlorophenyl)-3-ethyl-5-oxo-2,5-dihydropyridazine-4-carboxylate	2-(4-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxo-4-pyridazinecarboxylate	277.684	2-(p-chlorophenyl)-3-ethyl-5-oxo-2,5-dihydropyridazine-4-carboxylate	2-(p-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxopyridazine-4-carboxylate	2-(4-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxopyridazine-4-carboxylate	C13H10ClN2O3	PIZCXVUFSNPNON-UHFFFAOYSA-M	InChI=1S/C13H11ClN2O3/c1-2-10-12(13(18)19)11(17)7-15-16(10)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,18,19)/p-1	N=1N(C(=C(C(C1)=O)C(=O)[O-])CC)C2=CC=C(C=C2)Cl	2-(p-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxo-4-pyridazinecarboxylate		chebi:35757		formula	C13H10ClN2O3
chebi:78611				3-hydroxybutanoyl-CoA(4-)		3-hydroxybutyryl-CoA(4-)	QHHKKMYHDBRONY-RMNRSTNRSA-J	beta-hydroxybutyryl-CoA(4-)	CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C25H38N7O18P3S	beta-hydroxybutanoyl-CoA(4-)	3-hydroxybutanoyl-CoA	InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13?,14-,18-,19-,20+,24-/m1/s1	849.59400		chebi:58342		formula	C25H38N7O18P3S
chebi:62795				beta-D-Manp-(1->4)-beta-D-Manp-(1->4)-beta-D-Manp		beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranose	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17+,18+/m1/s1	beta-D-Man-(1->4)-beta-D-Man-(1->4)-beta-D-Man	FYGDTMLNYKFZSV-PMNVVCTGSA-N	beta-D-mannosyl-(1->4)-beta-D-mannosyl-(1->4)-beta-D-mannose	504.43710	C18H32O16		chebi:62785		reaxys	1358949;	;formula	C18H32O16
chebi:73111				esculin hydrate		358.29740	7-hydroxy-2-oxo-2H-chromen-6-yl beta-D-glucopyranoside--water (1/1)	C15H18O10	InChI=1S/C15H16O9.H2O/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17;/h1-4,10,12-17,19-21H,5H2;1H2/t10-,12-,13+,14-,15-;/m1./s1	CQYPGSKIFJFVDQ-QWFKVUSTSA-N	O.OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O				formula	C15H18O10
chebi:82392				Arsenobetaine		(Carboxymethyl)trimethylarsonium hydroxide inner salt, 9CI	(carboxymethyl)trimethylarsonium hydroxide inner salt	C5H11AsO2	SPTHHTGLGVZZRH-UHFFFAOYSA-N	InChI=1S/C5H11AsO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3	2-(Trimethylarsonio)acetate	2-(trimethylarsaniumyl)acetate	C[As+](C)(C)CC([O-])=O	178.06120	Arsenobetaine monohydrate	Arsonium, (carboxymethyl)trimethyl-, hydroxide, inner salt				wikipedia	Arsenobetaine;	;kegg	C19331;	;hmdb	HMDB33206;	;formula	C5H11AsO2;	;cas	64436-13-1;	;knapsack	C00033652
chebi:94218				2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-morpholinyl)-3-heptanol		BTGJJKUUMGGZNO-UHFFFAOYSA-N	CCCCC(C1=CC=C(C=C1)F)(C(CN2CCOCC2)C3=CC=C(C=C3)Cl)O	C23H29ClFNO2	405.934	InChI=1S/C23H29ClFNO2/c1-2-3-12-23(27,19-6-10-21(25)11-7-19)22(17-26-13-15-28-16-14-26)18-4-8-20(24)9-5-18/h4-11,22,27H,2-3,12-17H2,1H3				lincs	LSM-4840;	;formula	C23H29ClFNO2
chebi:106262				N-[[(2S,3S)-8-(2-cyclopentylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-pyridinecarboxamide		InChI=1S/C28H34N4O4/c1-19-16-32(20(2)18-33)28(35)24-14-22(9-8-21-6-4-5-7-21)15-30-26(24)36-25(19)17-31(3)27(34)23-10-12-29-13-11-23/h10-15,19-21,25,33H,4-7,16-18H2,1-3H3/t19-,20+,25+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCC3)O[C@@H]1CN(C)C(=O)C4=CC=NC=C4)[C@H](C)CO	OOKFQDXWWBGNFU-WZOHSFFVSA-N	490.595	C28H34N4O4		chebi:25529		lincs	LSM-17623;	;formula	C28H34N4O4
chebi:36717				monochlorobiphenyl		C12H9Cl	diphenylchloride	chlorodiphenyl	chloro-1,1'-biphenyl	chlorobiphenyl	monochlorobiphenyl				cas	27323-18-8;	;formula	C12H9Cl
chebi:30632		chebi:6512	chebi:25068		loganic acid		JNNGEAWILNVFFD-CDJYTOATSA-N	376.35576	C16H24O10	InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1	[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@@H](OC=C2C(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	(1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid	Loganic acid		chebi:79020		cas	22255-40-9;	;beilstein	4887090;	;kegg	C01512;	;knapsack	C00010604;	;formula	C16H24O10
chebi:61385		chebi:71483		UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine(1-)		C29H50N3O18P2	CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])C(O[C@H](CO)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-1/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28?/m1/s1	UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine anion	ZFPNNOXCEDQJQS-FPQDMJDASA-M	790.66410		chebi:58510		metacyc	UDP-OHMYR-GLUCOSAMINE;	;formula	C29H50N3O18P2	790.66410
chebi:27623		chebi:45142	chebi:8628		4-\{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino\}benzoic acid		312.28372	4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid	InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)	p-((2-amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acid	JOAQINSXLLMRCV-UHFFFAOYSA-N	Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2n1	C14H12N6O3	4-((2-amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acid	PTEROIC ACID	Pteroic acid		chebi:38794		cas	119-24-4;	;beilstein	568723;	;pdbechem	PT1;	;kegg	C07582;	;formula	C14H12N6O3
chebi:101624				2-[(1S,3R,4aS,9aR)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide		InChI=1S/C22H23F3N2O6S/c23-22(24,25)12-26-20(29)10-14-9-17-16-8-13(27-34(30,31)15-4-2-1-3-5-15)6-7-18(16)33-21(17)19(11-28)32-14/h1-8,14,17,19,21,27-28H,9-12H2,(H,26,29)/t14-,17+,19+,21-/m1/s1	500.490	C22H23F3N2O6S	AWBUKOBMSNOSJG-CUYZEOOHSA-N	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=CC=C4)CO)CC(=O)NCC(F)(F)F		chebi:35358		lincs	LSM-12987;	;formula	C22H23F3N2O6S
chebi:90457				3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-dioctoanoyl-sn-glycerol		[C@H]1(O)[C@@H](OC[C@H]2O[C@H]([C@@H]([C@H]([C@H]2O)O)O)OC[C@@H](COC(=O)CCCCCCC)OC(CCCCCCC)=O)O[C@H](CO)[C@@H]([C@@H]1O)O	1,2-dioctanoyl-3-O-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol	3-[alpha-D-Gal-(1->6)-beta-D-Gal]-1,2-dioctanoyl-sn-glycerol	668.769	InChI=1S/C31H56O15/c1-3-5-7-9-11-13-22(33)41-16-19(44-23(34)14-12-10-8-6-4-2)17-42-30-29(40)27(38)25(36)21(46-30)18-43-31-28(39)26(37)24(35)20(15-32)45-31/h19-21,24-32,35-40H,3-18H2,1-2H3/t19-,20-,21-,24+,25+,26+,27+,28-,29-,30-,31+/m1/s1	C31H56O15	VJRNLEJCPYFBMF-RXODWZMSSA-N	3-O-(6-O-alpha-D-galactosyl-beta-D-galactosyl)-1,2-dioctanoyl-sn-glycerol	3-O-(6-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)-1,2-dioctanoyl-sn-glycerol	(2S)-3-[(6-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)oxy]propane-1,2-diyl dioctanoate				reaxys	21266315;	;formula	C31H56O15;	;pmid	20083229
chebi:97074				2-[(2S,4aS,12aR)-8-[[(3-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		InChI=1S/C24H25ClN2O6/c1-27-19-8-7-17(12-22(28)31-2)33-21(19)13-32-20-9-6-16(11-18(20)24(27)30)26-23(29)14-4-3-5-15(25)10-14/h3-6,9-11,17,19,21H,7-8,12-13H2,1-2H3,(H,26,29)/t17-,19-,21-/m0/s1	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)Cl)CC(=O)OC	PZXWXIAUASIELU-CUWPLCDZSA-N	472.919	C24H25ClN2O6				lincs	LSM-8453;	;formula	C24H25ClN2O6
chebi:70009				3',5,7-trihydroxy-3,4',5'-trimethoxyflavone		myricetin 3,3',4'-trimethylether	360.31480	5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3-methoxy-4H-chromen-4-one	YTYFGDJADQYGLC-UHFFFAOYSA-N	C18H16O8	InChI=1S/C18H16O8/c1-23-13-5-8(4-11(21)17(13)24-2)16-18(25-3)15(22)14-10(20)6-9(19)7-12(14)26-16/h4-7,19-21H,1-3H3	COc1cc(cc(O)c1OC)-c1oc2cc(O)cc(O)c2c(=O)c1OC		chebi:27124		pmid	21265555;	;reaxys	8939041;	;formula	C18H16O8;	;lipid_maps_instance	LMPK12112791
chebi:76393				(2E,15Z)-tetracosadienoyl-CoA(4-)		InChI=1S/C45H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,24-25,32-34,38-40,44,55-56H,4-10,13-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b12-11-,25-24+/t34-,38-,39-,40+,44-/m1/s1	(2E,15Z)-tetracosadienoyl-CoA	C45H74N7O17P3S	1110.09200	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,15Z)-tetracosa-2,15-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	VXYLAQGCUVCPNJ-KXWYWQGCSA-J	(2E,15Z)-tetracosadienoyl-coenzyme A(4-)	CCCCCCCC\\C=C/CCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:58856		formula	C45H74N7O17P3S
chebi:121655				(2-chlorophenyl)-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)methanone		WEFAVDMFIBIUGY-UHFFFAOYSA-N	CC1=NN(C(C1)(C2=CC=CC=C2)O)C(=O)C3=CC=CC=C3Cl	InChI=1S/C17H15ClN2O2/c1-12-11-17(22,13-7-3-2-4-8-13)20(19-12)16(21)14-9-5-6-10-15(14)18/h2-10,22H,11H2,1H3	314.767	C17H15ClN2O2				lincs	LSM-33098;	;formula	C17H15ClN2O2
chebi:123866				(3S,9S,10S)-16-amino-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		XRGBJGDCXQTJDT-NWZZKEMCSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N)[C@@H](C)CO)C)CNC	C22H37N3O4	407.548	InChI=1S/C22H37N3O4/c1-15-13-25(16(2)14-26)22(27)19-11-18(23)8-9-20(19)29-17(3)7-5-6-10-28-21(15)12-24-4/h8-9,11,15-17,21,24,26H,5-7,10,12-14,23H2,1-4H3/t15-,16-,17-,21+/m0/s1		chebi:24995		lincs	LSM-35308;	;formula	C22H37N3O4
chebi:119908				N-[[(phenylmethyl)amino]-sulfanylidenemethyl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C16H14N2O3S/c19-15(12-6-7-13-14(8-12)21-10-20-13)18-16(22)17-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,17,18,19,22)	C1OC2=C(O1)C=C(C=C2)C(=O)NC(=S)NCC3=CC=CC=C3	C16H14N2O3S	BQGFVPVBPAIIPR-UHFFFAOYSA-N	314.361				lincs	LSM-31352;	;formula	C16H14N2O3S
chebi:16512		chebi:429	chebi:12414	chebi:15869	chebi:18767		(S)-N-methylcanadine		354.41960	[H][C@@]12Cc3ccc(OC)c(OC)c3C[N+]1(C)CCc1cc3OCOc3cc21	(13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolinium	C21H24NO4	(S)-N-methylcanadine	IPABSWBNWMXCHM-LBOXEOMUSA-N	(S)-N-Methylcanadine	InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22?/m0/s1		chebi:35267		kegg	C02915;	;formula	C21H24NO4;	;beilstein	4160644;	;pmid	12357384;	;knapsack	C00026136;	;reaxys	4160644
chebi:21759		chebi:34872		N-methyl-N'-nitro-N-nitrosoguanidine		1-Methyl-3-nitro-1-nitrosoguanidine	N-Methyl-N-nitrosonitroguanidin	1-methyl-3-nitro-1-nitrosoguanidine	MNNG	C2H5N5O3	1-Methyl-1-nitroso-3-nitroguanidine	N'-Nitro-N-nitroso-N-methylguanidine	N-Methyl-N'-nitro-N-nitrosoguanidine	N-Nitroso-N-methyl-N'-nitroguanidine	Methylnitronitrosoguanidine	InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)	N-Methyl-N-nitroso-N'-nitroguanidine	1-Nitroso-3-nitro-1-methylguanidine	CN(N=O)C(=N)N[N+]([O-])=O	MNG	N-Methyl-N',2-dioxohydrazinecarboximidohydrazide 2-oxide	VZUNGTLZRAYYDE-UHFFFAOYSA-N	147.09280				cas	70-25-7;	;beilstein	1779490;	;kegg	C14592;	;formula	C2H5N5O3
chebi:6900				Metocurine		C40H48N2O6	Metocurine	JFXBEKISTKFVAB-AJQTZOPKSA-N	652.820	InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1	COc1ccc2C[C@@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc3ccc(C[C@H]4c5cc(Oc1c2)c(OC)cc5CC[N+]4(C)C)cc3				cas	5152-30-7;	;kegg	C07919;	;formula	C40H48N2O6
chebi:46939				indolyl carboxylate ester		indolyl carboxylate esters		chebi:33308		formula	
chebi:114428				3-[4-oxo-2-[(4-oxo-2-pyrido[1,2-a]pyrimidinyl)methylthio]-3-thieno[3,2-d]pyrimidinyl]propanoic acid		C18H14N4O4S2	C1=CC2=NC(=CC(=O)N2C=C1)CSC3=NC4=C(C(=O)N3CCC(=O)O)SC=C4	414.461	InChI=1S/C18H14N4O4S2/c23-14-9-11(19-13-3-1-2-6-21(13)14)10-28-18-20-12-5-8-27-16(12)17(26)22(18)7-4-15(24)25/h1-3,5-6,8-9H,4,7,10H2,(H,24,25)	VBIWUOXQQBXFOI-UHFFFAOYSA-N				lincs	LSM-25889;	;formula	C18H14N4O4S2
chebi:69991				Mammea A/AB, (-)-		YALRCXHVQYBSJC-HNNXBMFYSA-N	(-)-7-dihydroxy-6-[(2S)-2-methylbutanoyl]-8-(3-methylbut-2-enyl)-4-phenylchromen-2-one	CC[C@H](C)C(=O)c1c(O)c(CC=C(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O	InChI=1S/C25H26O5/c1-5-15(4)22(27)21-23(28)17(12-11-14(2)3)25-20(24(21)29)18(13-19(26)30-25)16-9-7-6-8-10-16/h6-11,13,15,28-29H,5,12H2,1-4H3/t15-/m0/s1	C25H26O5	406.47090				pmid	21214226;	;formula	C25H26O5
chebi:108617				4,4,4-trifluoro-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO	C32H37F3N4O5	614.656	InChI=1S/C32H37F3N4O5/c1-20-17-39(21(2)19-40)30(42)16-23-15-24(36-29(41)13-14-32(33,34)35)11-12-27(23)44-28(20)18-38(3)31(43)37-26-10-6-8-22-7-4-5-9-25(22)26/h4-12,15,20-21,28,40H,13-14,16-19H2,1-3H3,(H,36,41)(H,37,43)/t20-,21+,28+/m1/s1	QFRXUVVOSLWYNG-GGJMMHKRSA-N				lincs	LSM-20017;	;formula	C32H37F3N4O5
chebi:77767				3,6-dichlorocatechol(1-)		177.99300	OLCABUKQCUOXNU-UHFFFAOYSA-M	3,6-dichloro-2-hydroxyphenolate	InChI=1S/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H/p-1	3,6-dichlorocatechol	C6H3Cl2O2	Oc1c(Cl)ccc(Cl)c1[O-]				formula	C6H3Cl2O2
chebi:28539		chebi:22401	chebi:10258		alpha-D-lyxoside		alpha-D-Lyxoside	alpha-D-lyxosides	C5H9O5R	O[C@@H]1CO[C@H](O[*])[C@@H](O)[C@H]1O	149.12200				kegg	C02473;	;formula	C5H9O5R
chebi:91416				2-(2,6-dimethyl-4-morpholinyl)-N-[5-[6-(4-morpholinyl)-4-oxo-2-pyranyl]-9H-thioxanthen-2-yl]acetamide		CC1CN(CC(O1)C)CC(=O)NC2=CC3=C(C=C2)SC4=C(C=CC=C4C3)C5=CC(=O)C=C(O5)N6CCOCC6	SCELLOWTHJGVIC-UHFFFAOYSA-N	C30H33N3O5S	547.667	InChI=1S/C30H33N3O5S/c1-19-16-32(17-20(2)37-19)18-28(35)31-23-6-7-27-22(13-23)12-21-4-3-5-25(30(21)39-27)26-14-24(34)15-29(38-26)33-8-10-36-11-9-33/h3-7,13-15,19-20H,8-12,16-18H2,1-2H3,(H,31,35)				lincs	LSM-1156;	;formula	C30H33N3O5S
chebi:120505				2-[[2-furanyl(oxo)methyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester		C14H13NO4S	ZMTZGWGREAHCNN-UHFFFAOYSA-N	InChI=1S/C14H13NO4S/c1-18-14(17)11-8-4-2-6-10(8)20-13(11)15-12(16)9-5-3-7-19-9/h3,5,7H,2,4,6H2,1H3,(H,15,16)	COC(=O)C1=C(SC2=C1CCC2)NC(=O)C3=CC=CO3	291.324		chebi:48436		lincs	LSM-31948;	;formula	C14H13NO4S
chebi:76425				(S)-3-hydroxyoctanedioyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-7-carboxy-3-hydroxyheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C29H48N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h14-17,22-24,28,37,42-43H,3-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/t16-,17+,22+,23+,24-,28+/m0/s1	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCC(O)=O	CYUBPHQYPCCGFQ-HZHINSRMSA-N	C29H48N7O20P3S	939.71300	(S)-3-hydroxyoctanedioyl-coenzyme A		chebi:15455		formula	C29H48N7O20P3S
chebi:26194		chebi:84011		polyoxin		polyoxins		chebi:26440		cas	11113-80-7;	;wikipedia	Polyoxins;	;formula	
chebi:77574				monoalkyl-sn-glycero-3-phosphoserine(1-)		C6H11NO8PR2	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:62643		formula	C6H11NO8PR2
chebi:121156				1-(4-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea		InChI=1S/C15H17N3O2S/c1-20-11-8-6-10(7-9-11)16-14(19)18-15-17-12-4-2-3-5-13(12)21-15/h6-9H,2-5H2,1H3,(H2,16,17,18,19)	COC1=CC=C(C=C1)NC(=O)NC2=NC3=C(S2)CCCC3	DZJAAIBZJJPNCS-UHFFFAOYSA-N	303.381	C15H17N3O2S				lincs	LSM-32599;	;formula	C15H17N3O2S
chebi:34847				metrizoic acid		3-(acetylamino)-5-(acetylmethylamino)-2,4,6-triiodobenzoic acid	InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)	3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)benzoic acid	CN(C(C)=O)c1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I	C12H11I3N2O4	acide metrizoique	3-(acetylamino)-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid	627.94023	GGGDNPWHMNJRFN-UHFFFAOYSA-N	Metrizoic acid	3-acetamido-2,4,6-triiodo-5-N-methylacetamidobenzoic acid	acidum metrizoicum		chebi:25384		wikipedia	Metrizoic_Acid;	;beilstein	2822724;	;kegg	C14165;	;formula	C12H11I3N2O4;	;cas	1949-45-7;	;patent	GB973881
chebi:81426				Fortimicin AP		C14H30N4O5	KBIFQFMZFNTDKE-DHPLRXPASA-N	InChI=1S/C14H30N4O5/c1-5(15)7-4-3-6(16)14(22-7)23-13-8(17)10(19)11(20)9(18-2)12(13)21/h5-14,18-21H,3-4,15-17H2,1-2H3/t5-,6+,7-,8-,9-,10-,11-,12+,13+,14+/m0/s1	334.41180	CN[C@H]1[C@H](O)[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@@H](CC[C@H]2N)[C@H](C)N)[C@@H]1O				kegg	C17975;	;formula	C14H30N4O5
chebi:105363				N-[amino-[(5-methyl-1,3-benzoxazol-2-yl)imino]methyl]cyclopropanecarboxamide		CC1=CC2=C(C=C1)OC(=N2)N=C(N)NC(=O)C3CC3	258.276	KTOQJKLRNXMTNW-UHFFFAOYSA-N	InChI=1S/C13H14N4O2/c1-7-2-5-10-9(6-7)15-13(19-10)17-12(14)16-11(18)8-3-4-8/h2,5-6,8H,3-4H2,1H3,(H3,14,15,16,17,18)	C13H14N4O2				lincs	LSM-16726;	;formula	C13H14N4O2
chebi:118290				N-cyclohexyl-2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		395.494	C20H33N3O5	DQIDKWUHVOLFRC-KZNAEPCWSA-N	InChI=1S/C20H33N3O5/c24-14-18-17(22-20(26)13-23-8-10-27-11-9-23)7-6-16(28-18)12-19(25)21-15-4-2-1-3-5-15/h6-7,15-18,24H,1-5,8-14H2,(H,21,25)(H,22,26)/t16-,17-,18-/m1/s1	C1CCC(CC1)NC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)CN3CCOCC3		chebi:22475		lincs	LSM-29739;	;formula	C20H33N3O5
chebi:71100				N-icosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		N-eicosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine	760.13630	C43H85NO9	InChI=1S/C43H85NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-38(47)44-35(33-52-43-42(51)41(50)40(49)37(32-45)53-43)39(48)36(46)30-27-24-21-19-18-20-23-26-29-34(2)3/h34-37,39-43,45-46,48-51H,4-33H2,1-3H3,(H,44,47)/t35-,36+,37+,39-,40+,41-,42+,43+/m0/s1	PPGTUXQUUKJAAY-PRMXXTTFSA-N	1-O-beta-D-glucosyl-4-hydroxy-N-icosanoyl-15-methylhexadecasphinganine	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C		chebi:70814		formula	C43H85NO9
chebi:57363				gamma-linolenoyl-CoA(4-)		XZQYPTBYQYZGRU-FHDVEODPSA-J	CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(6Z,9Z,12Z)-octadecatrienoyl-CoA	(6Z,9Z,12Z)-6,9,12-octadecatrienoyl-CoA(4-)	InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,14-15,26-28,32-34,38,49-50H,4-7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1	1023.91700	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(6Z,12Z,15Z)-octadeca-6,12,15-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	6-cis,9-cis,12-cis-octadecatrienoyl-CoA(4-)	GLA-CoA(4-)	6-cis,9-cis,12-cis-octadecatrienoyl-coenzyme A(4-)	C39H60N7O17P3S	gamma-linolenoyl-coenzyme A(4-)	gamolenoyl-CoA(4-)		chebi:77330	chebi:76187		formula	C39H60N7O17P3S
chebi:100159				N-[(1S,3R,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=C(C=CC(=C5)F)F	InChI=1S/C27H30F2N2O6/c28-17-1-3-22(29)16(9-17)13-30-25(33)12-19-11-21-20-10-18(31-27(34)15-5-7-35-8-6-15)2-4-23(20)37-26(21)24(14-32)36-19/h1-4,9-10,15,19,21,24,26,32H,5-8,11-14H2,(H,30,33)(H,31,34)/t19-,21+,24+,26-/m1/s1	C27H30F2N2O6	UVPONYOZSFJNDG-ZHRNDHIYSA-N	516.535				lincs	LSM-11536;	;formula	C27H30F2N2O6
chebi:70437				3''O-acetylplatycodin D		C59H94O29	alpha-L-Arabinopyranose, O-3-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]-beta-D-xylopyranosyl-(1->4)-O-3-O-acetyl-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(2beta,3beta,16alpha)-3-(beta-D-glucopyranosyloxy)-2,16,23,24-tetrahydroxy-28-oxoolean-12-en-28-yl]-	1267.36030	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4([C@H](O)C[C@@]32C)C(=O)O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@]2([H])O[C@@H](C)[C@]([H])(O[C@@H]3OC[C@@H](O)[C@]([H])(O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@@H](OC(C)=O)[C@H]2O)C1(CO)CO	SDKXNUPDGQJUHA-ACRKBEDHSA-N	InChI=1S/C59H94O29/c1-24-41(84-47-39(73)42(30(67)19-78-47)85-51-45(75)58(77,22-63)23-80-51)43(82-25(2)64)40(74)49(81-24)86-44-35(69)29(66)18-79-50(44)88-52(76)59-13-12-53(3,4)14-27(59)26-8-9-32-54(5)15-28(65)46(87-48-38(72)37(71)36(70)31(17-60)83-48)57(20-61,21-62)33(54)10-11-55(32,6)56(26,7)16-34(59)68/h8,24,27-51,60-63,65-75,77H,9-23H2,1-7H3/t24-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47-,48-,49-,50-,51-,54+,55+,56+,58+,59+/m0/s1				kegg	C17487;	;chemspider	26376076;	;pmid	20939516;	;formula	C59H94O29
chebi:49178				2,3-dihydroxy-2,3-dihydrobenzoyl-CoA		C28H42N7O19P3S	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC(O)C1O	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(5,6-dihydroxycyclohexa-1,3-dien-1-yl)carbonyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	2,3-dihydro-2,3-dihydroxybenzoyl-coenzyme A	905.65614	InChI=1S/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(37)30-8-9-58-27(42)14-4-3-5-15(36)19(14)38)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,36,38-40H,6-11H2,1-2H3,(H,30,37)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t15?,16-,19?,20-,21-,22+,26-/m1/s1	FZYRZXMIVBMRTC-JKRHTJORSA-N		chebi:61940		formula	C28H42N7O19P3S
chebi:45806				1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)thymine		[H]O[C@@]1([H])[C@]([H])(F)[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])c(c(=O)n([H])c1=O)C([H])([H])[H]	340.19900	XJQFIHYTCPKUTK-JVZYCSMKSA-N	1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione	2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL THYMINE-5'-PHOSPHATE	C10H14FN2O8P	InChI=1S/C10H14FN2O8P/c1-4-2-13(10(16)12-8(4)15)9-6(11)7(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14H,3H2,1H3,(H,12,15,16)(H2,17,18,19)/t5-,6+,7-,9-/m1/s1				pdbechem	TAF;	;formula	C10H14FN2O8P
chebi:132285				1-O-(8-hydroxyoleoyl)-sn-glycero-3-phosphocholine		O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(CCCCCCC(/C=C\\CCCCCCCC)O)=O	1-[8-hydroxy-(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine	1-(8-hydroxyoleoyl)-sn-glycero-3-phosphocholine	537.668	InChI=1S/C26H52NO8P/c1-5-6-7-8-9-10-11-14-17-24(28)18-15-12-13-16-19-26(30)33-22-25(29)23-35-36(31,32)34-21-20-27(2,3)4/h14,17,24-25,28-29H,5-13,15-16,18-23H2,1-4H3/b17-14-/t24?,25-/m1/s1	1-[(9Z)-8-hydroxyoctadecenoyl]-sn-glycero-3-phosphocholine	(2R)-2-hydroxy-3-{[(9Z)-8-hydroxyoctadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	1-O-[(9Z)-8-hydroxyoctadecenoyl]-sn-glycero-3-phosphocholine	LXMIXPWDURHZGB-SQRAKKIQSA-N	C26H52NO8P		chebi:58168	chebi:64566		pmid	22591743;	;formula	C26H52NO8P
chebi:46897				2-amino-7-methyl-7H-purin-6-ol		C6H7N5O	2-amino-7-methyl-7H-purin-6-ol	165.15288	Cn1cnc2nc(N)nc(O)c12	InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)	FZWGECJQACGGTI-UHFFFAOYSA-N		chebi:2274		beilstein	647372;	;reaxys	647372;	;formula	C6H7N5O
chebi:80851				Pavoninin 1		661.86570	C37H59NO9	InChI=1S/C37H59NO9/c1-20(19-45-23(4)41)8-7-9-21(2)26-10-11-27-31-28(13-15-37(26,27)6)36(5)14-12-25(42)16-24(36)17-29(31)46-35-32(38-22(3)40)34(44)33(43)30(18-39)47-35/h16,20-21,26-35,39,43-44H,7-15,17-19H2,1-6H3,(H,38,40)/t20-,21-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-/m1/s1	BRNQQEJYQPMDNG-KKNRGALGSA-N	C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@@H](CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)COC(C)=O				cas	94426-01-4;	;kegg	C16998;	;formula	C37H59NO9
chebi:34972				Secretin		C130H220N44O41	2979.362	CC(C)CC(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(C)NC(=O)C([*])NC(=O)C(C[*])NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(O)=O)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)C(CC(O)=O)NC(=O)C(CO)NC(=O)C(N)Cc1ncc[nH]1)C(C)O)C(C)O)C(=O)NC(C(C)C)C(N)=O	Vitrum	Secretin				cas	1393-25-5	17034-35-4;	;kegg	D02021	C13523;	;formula	C130H220N44O41
chebi:60313				aldehydo-D-galactosamine		FZHXIRIBWMQPQF-KCDKBNATSA-N	2-amino-2-deoxy-D-galactose	D-galactosamine	InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6-/m0/s1	C6H13NO5	D-chondrosamine	179.17110	N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO	D-GalN		chebi:28328		beilstein	2044926;	;reaxys	2044926;	;formula	C6H13NO5
chebi:88869				PC(22:4(7Z,10Z,13Z,16Z)/20:0)		MFAKYYBEUHGJJL-LFRGNPRBSA-N	PC(22:4w6/20:0)	C([C@@](COC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(22:4n6/20:0)	1-Adrenoyl-2-arachidonyl-sn-glycero-3-phosphocholine	(2-{[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-(icosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	866.243	Phosphatidylcholine(22:4/20:0)	Lecithin	GPCho(22:4n6/20:0)	PC(22:4n6/20:0)	Phosphatidylcholine(42:4)	GPCho(42:4)	PC aa C42:4	GPCho(22:4/20:0)	C50H92NO8P	InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,30,32,48H,6-13,15,17-19,21,23-24,26,28-29,31,33-47H2,1-5H3/b16-14-,22-20-,27-25-,32-30-/t48-/m1/s1	PC(22:4/20:0)	PC(42:4)	GPCho(22:4w6/20:0)	Phosphatidylcholine(22:4w6/20:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08635;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H92NO8P;	;pmid	24023812
chebi:128014				(2S,3R)-2-(hydroxymethyl)-1-[oxo(pyridin-4-yl)methyl]-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		C22H26N4O3	BPXDWACVEOBODR-RTBURBONSA-N	InChI=1S/C22H26N4O3/c1-2-10-24-21(29)25-14-22(15-25)19(16-6-4-3-5-7-16)18(13-27)26(22)20(28)17-8-11-23-12-9-17/h3-9,11-12,18-19,27H,2,10,13-15H2,1H3,(H,24,29)/t18-,19-/m1/s1	CCCNC(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)C3=CC=NC=C3)CO)C4=CC=CC=C4	394.468				lincs	LSM-39570;	;formula	C22H26N4O3
chebi:117065				2-[[[4-[(4-chloroanilino)-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]acetic acid tert-butyl ester		C17H19ClN4O4	NUHNBOBCXDYEON-UHFFFAOYSA-N	InChI=1S/C17H19ClN4O4/c1-17(2,3)26-12(23)8-19-15(24)13-14(21-9-20-13)16(25)22-11-6-4-10(18)5-7-11/h4-7,9H,8H2,1-3H3,(H,19,24)(H,20,21)(H,22,25)	CC(C)(C)OC(=O)CNC(=O)C1=C(N=CN1)C(=O)NC2=CC=C(C=C2)Cl	378.811				lincs	LSM-28512;	;formula	C17H19ClN4O4
chebi:37925				androst-16-ene		258.44150	NXQOQNROJJFYCJ-FZFXZXLVSA-N	C19H30	[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)C=CC[C@@]21[H]	16-Androstene	androst-16-ene	InChI=1S/C19H30/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h5,11,14-17H,3-4,6-10,12-13H2,1-2H3/t14?,15-,16-,17-,18-,19-/m0/s1				cas	16506-82-4;	;beilstein	2262965;	;reaxys	13995604;	;formula	C19H30
chebi:94085				5-methyl-3-[2-(1-piperidinyl)ethylthio]-[1,2,4]triazino[5,6-b]indole		327.449	CN1C2=CC=CC=C2C3=C1N=C(N=N3)SCCN4CCCCC4	C17H21N5S	InChI=1S/C17H21N5S/c1-21-14-8-4-3-7-13(14)15-16(21)18-17(20-19-15)23-12-11-22-9-5-2-6-10-22/h3-4,7-8H,2,5-6,9-12H2,1H3	XITGWFXTPSSAOI-UHFFFAOYSA-N				lincs	LSM-4691;	;formula	C17H21N5S
chebi:70789				pentalenolactone F(1-)		InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/p-1/t8-,10+,14-,15-/m1/s1	pentalenolactone F	pentalenolactone F anion	277.29250	C15H17O5	[H][C@@]12CC(C)(C)C[C@]11[C@@]([H])(COC(=O)[C@]11CO1)C(=C2)C([O-])=O	UUDKOVSZNMZKND-BDAURDKOSA-M	(2R,4a'R,7a'S,9a'R)-6',6'-dimethyl-3'-oxo-1',5',6',7',7a',9a'-hexahydrospiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylate		chebi:35757		metacyc	CPD-13622;	;formula	C15H17O5;	;pmid	21284395
chebi:58602				D-mannosyl undecaprenyl phosphate(1-)		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	1008.41510	IGWCSVFNNDSUBK-HYSPDNIISA-M	1-O-({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)-D-mannopyranose	C61H100O9P	InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60+,61?/m1/s1	D-mannosyl undecaprenyl phosphate				formula	C61H100O9P
chebi:16166		chebi:1031	chebi:11533	chebi:19489		2-caffeoylisocitric acid		InChI=1S/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/b4-2-	(E)-Caffeoylisocitrate	C15H14O10	2-Caffeoylisocitrate	OC(=O)CC(C(OC(=O)\\C=C/c1ccc(O)c(O)c1)C(O)=O)C(O)=O	1-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propane-1,2,3-tricarboxylic acid	KYSQDMNDMYECNZ-RQOWECAXSA-N	354.26570		chebi:27093		kegg	C02927;	;formula	C15H14O10
chebi:106906				4,4,4-trifluoro-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	OMPYFAIFRLVIFJ-RZDWVWPCSA-N	InChI=1S/C33H46F3N3O5/c1-23-19-39(24(2)22-40)32(42)28-18-27(37-31(41)15-16-33(34,35)36)13-14-29(28)44-25(3)10-8-9-17-43-30(23)21-38(4)20-26-11-6-5-7-12-26/h5-7,11-14,18,23-25,30,40H,8-10,15-17,19-22H2,1-4H3,(H,37,41)/t23-,24+,25+,30+/m0/s1	621.732	C33H46F3N3O5		chebi:24995		lincs	LSM-18260;	;formula	C33H46F3N3O5
chebi:104325				N-[(5R,6S,9R)-8-[cyclopentyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		489.605	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCCC3	C26H39N3O6	InChI=1S/C26H39N3O6/c1-17-13-29(25(31)19-8-6-7-9-19)18(2)15-35-22-12-20(27-24(30)16-33-4)10-11-21(22)26(32)28(3)14-23(17)34-5/h10-12,17-19,23H,6-9,13-16H2,1-5H3,(H,27,30)/t17-,18+,23-/m0/s1	ODEBYALMHVNZLV-IXFSTUDKSA-N		chebi:24995		lincs	LSM-15690;	;formula	C26H39N3O6
chebi:98628				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		C21H29N3O4	CC(C)NC(=O)N[C@@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NC2CC3=CC=CC=C3C2	387.473	PBTCYEHOLZFKGG-IPMKNSEASA-N	InChI=1S/C21H29N3O4/c1-13(2)22-21(27)24-18-8-7-17(28-19(18)12-25)11-20(26)23-16-9-14-5-3-4-6-15(14)10-16/h3-8,13,16-19,25H,9-12H2,1-2H3,(H,23,26)(H2,22,24,27)/t17-,18+,19+/m0/s1				lincs	LSM-10007;	;formula	C21H29N3O4
chebi:103206				(2S,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		282.313	WYIJFLWERXFFKQ-ZACQAIPSSA-N	C17H15FN2O	InChI=1S/C17H15FN2O/c18-14-3-1-2-13(8-14)11-4-6-12(7-5-11)17-15(9-19)20-16(17)10-21/h1-8,15-17,20-21H,10H2/t15-,16-,17+/m1/s1	C1=CC(=CC(=C1)F)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3C#N)CO				lincs	LSM-14551;	;formula	C17H15FN2O
chebi:91538				[1-[(1-ethyl-4-pyrazolyl)methyl]-3-piperidinyl]-[3-(trifluoromethyl)phenyl]methanone		CCN1C=C(C=N1)CN2CCCC(C2)C(=O)C3=CC(=CC=C3)C(F)(F)F	InChI=1S/C19H22F3N3O/c1-2-25-12-14(10-23-25)11-24-8-4-6-16(13-24)18(26)15-5-3-7-17(9-15)19(20,21)22/h3,5,7,9-10,12,16H,2,4,6,8,11,13H2,1H3	JAFIERFWYHDPAD-UHFFFAOYSA-N	365.393	C19H22F3N3O		chebi:76224		lincs	LSM-1326;	;formula	C19H22F3N3O
chebi:127290				[(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone		BKTNQFPVSPQVST-AYOQOUSVSA-N	InChI=1S/C20H27BrN2O2/c1-22-17-8-7-14(21)11-16(17)19-15(18(22)12-24)9-10-23(19)20(25)13-5-3-2-4-6-13/h7-8,11,13,15,18-19,24H,2-6,9-10,12H2,1H3/t15-,18+,19-/m1/s1	C20H27BrN2O2	CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)Br)C(=O)C4CCCCC4)CO	407.345				lincs	LSM-38850;	;formula	C20H27BrN2O2
chebi:90400				alpha-D-GalNAc-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		1009.912	N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	C38H63N3O28R2	alpha-D-GalpNAc-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	[C@@H]1([C@H](O[C@@H](O[C@@H]2[C@H]([C@H](O[C@H]3[C@H](O[C@@H](O[C@@H]4[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO)O[C@@H]([C@@H]2O)CO)O)[C@@H]([C@H]1O[C@H]5[C@@H]([C@H]([C@@H](O)[C@H](O5)CO)O)NC(C)=O)NC(C)=O)CO)O		chebi:23073		pmid	4211098	101268;	;formula	C38H63N3O28R2
chebi:58595				dGDP(2-)		2'-deoxyguanosine 5'-diphosphate	C10H12N5O10P2	424.17730	InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/p-3/t4-,5+,6+/m0/s1	CIKGWCTVFSRMJU-KVQBGUIXSA-K	Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1	dGDP				beilstein	11523263;	;formula	C10H12N5O10P2
chebi:31237				Arkin (TN)		Vesnarinone	C22H25N3O4	Arkin (TN)				cas	81840-15-5;	;kegg	D01690;	;formula	C22H25N3O4
chebi:76500				melissoyl-CoA		3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(triacontanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	QKSUSCCLLRTYKE-XFQHPCEUSA-N	InChI=1S/C51H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h38-40,44-46,50,61-62H,4-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/t40-,44-,45-,46+,50-/m1/s1	triacontanoyl-coenzyme A	1202.31500	melissoyl-coenzyme A	triacontanoyl-CoA	C51H94N7O17P3S		chebi:61910		formula	C51H94N7O17P3S
chebi:53081				prostaglandin F2alpha 1-ethanolamide		C22H39NO5	N-(9S,11R,15S-trihydroxy-5Z,13E-prostadienoyl)-ethanolamine	CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(=O)NCCO	397.54880	(5Z,9alpha,11alpha,13E,15S)-9,11,15-trihydroxy-N-(2-hydroxyethyl)prosta-5,13-dien-1-amide	XCVCLIRZZCGEMU-WLOFLUCMSA-N	PGF2alpha-EA	InChI=1S/C22H39NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4-,13-12+/t17-,18+,19+,20-,21+/m0/s1	prostamide F2alpha		chebi:36066	chebi:52640		beilstein	10126778;	;pmid	18006499	16150817;	;formula	C22H39NO5;	;lipid_maps_instance	LMFA03010075
chebi:131558				3'-L-glutaminyl-AMP		InChI=1S/C15H22N7O9P/c16-6(1-2-8(17)23)15(25)31-11-7(3-29-32(26,27)28)30-14(10(11)24)22-5-21-9-12(18)19-4-20-13(9)22/h4-7,10-11,14,24H,1-3,16H2,(H2,17,23)(H2,18,19,20)(H2,26,27,28)/t6-,7+,10+,11+,14+/m0/s1	SJJRBEXXUDTCDB-LTOLZBHSSA-N	3'-O-L-glutaminyl-AMP	3'-glutaminyl-AMP	475.351	3'-O-L-glutaminyladenosine 5'-(dihydrogen phosphate)	3'-O-glutaminyl-AMP	C15H22N7O9P	3'-O-L-glutaminyladenosine 5'-monophosphate	NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CCC(N)=O)[C@H]3O		chebi:37096	chebi:46874		formula	C15H22N7O9P
chebi:104491				1-(4-methoxyphenyl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		470.562	InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-22-11-8-19(12-21(22)24(30)29(3)14-23(16)33-5)28-25(31)27-18-6-9-20(32-4)10-7-18/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17-,23-/m0/s1	PJDHXRQRCWLMLV-QQMNAOGKSA-N	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C	C25H34N4O5		chebi:24995		lincs	LSM-15855;	;formula	C25H34N4O5
chebi:130048				(6R,7R,8S)-N-(3-fluorophenyl)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		CC1=CC=CC=C1C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC(=CC=C5)F	459.513	MFEFQCSBYWGWRQ-BFLUCZKCSA-N	C27H26FN3O3	InChI=1S/C27H26FN3O3/c1-17-5-2-3-8-22(17)18-9-11-19(12-10-18)26-23-14-30(15-25(33)31(23)24(26)16-32)27(34)29-21-7-4-6-20(28)13-21/h2-13,23-24,26,32H,14-16H2,1H3,(H,29,34)/t23-,24+,26+/m0/s1				lincs	LSM-41599;	;formula	C27H26FN3O3
chebi:36743				germacrene		Germacren	C15H24				formula	C15H24
chebi:82114				Demephion-O		216.25900	InChI=1S/C5H13O3PS2/c1-6-9(10,7-2)8-4-5-11-3/h4-5H2,1-3H3	COP(=S)(OC)OCCSC	IATBEFPCSHFQJS-UHFFFAOYSA-N	C5H13O3PS2				cas	682-80-4;	;kegg	C18975;	;formula	C5H13O3PS2
chebi:119569				(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-2-[[methyl(propyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		415.570	C24H37N3O3	RJPYWVJCIKXYIX-XQBPLPMBSA-N	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CCC(C)C)[C@@H](C)CO)C	InChI=1S/C24H37N3O3/c1-7-11-26(6)15-22-18(4)14-27(19(5)16-28)24(29)21-12-20(10-8-9-17(2)3)13-25-23(21)30-22/h12-13,17-19,22,28H,7,9,11,14-16H2,1-6H3/t18-,19+,22-/m1/s1		chebi:35618		lincs	LSM-31016;	;formula	C24H37N3O3
chebi:113357				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C26H40N6O4/c1-19-14-31(20(2)17-33)26(34)6-5-9-32-22(13-27-28-32)18-36-25(19)16-29(3)15-21-7-8-23-24(12-21)35-11-10-30(23)4/h7-8,12-13,19-20,25,33H,5-6,9-11,14-18H2,1-4H3/t19-,20-,25-/m1/s1	500.635	C26H40N6O4	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)[C@H](C)CO	OKVDUKBBVHEMKE-UMEGOILYSA-N		chebi:24995		lincs	LSM-24768;	;formula	C26H40N6O4
chebi:125175				1-[(3R,3aR)-3-[(1S)-1-hydroxy-2-phenylethyl]-3,3a,6,7-tetrahydro-1H-cyclohepta[c]pyrrol-2-yl]-1-cyclohexanecarboxylic acid methyl ester		COC(=O)C1(CCCCC1)N2CC3=CCCC=C[C@H]3[C@@H]2[C@H](CC4=CC=CC=C4)O	RXHRLQROHXGSIO-XPWALMASSA-N	InChI=1S/C25H33NO3/c1-29-24(28)25(15-9-4-10-16-25)26-18-20-13-7-3-8-14-21(20)23(26)22(27)17-19-11-5-2-6-12-19/h2,5-6,8,11-14,21-23,27H,3-4,7,9-10,15-18H2,1H3/t21-,22+,23-/m1/s1	395.535	C25H33NO3				lincs	LSM-36641;	;formula	C25H33NO3
chebi:123300				4-(phenylmethyl)-3-[2-(4-propoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione		HLLISCVDCWRUHT-UHFFFAOYSA-N	C20H23N3OS	CCCOC1=CC=C(C=C1)CCC2=NNC(=S)N2CC3=CC=CC=C3	353.483	InChI=1S/C20H23N3OS/c1-2-14-24-18-11-8-16(9-12-18)10-13-19-21-22-20(25)23(19)15-17-6-4-3-5-7-17/h3-9,11-12H,2,10,13-15H2,1H3,(H,22,25)		chebi:35618		lincs	LSM-34742;	;formula	C20H23N3OS
chebi:17622		chebi:46286	chebi:14094	chebi:42245	chebi:47722	chebi:10532	chebi:46288	chebi:19263		dUMP		2'-deoxyuridine 5'-monophosphate	Deoxyuridylic acid	dUMP	O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1ccc(=O)[nH]c1=O	InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1	Deoxyuridine monophosphate	JSRLJPSBLDHEIO-SHYZEUOFSA-N	2'-Deoxyuridine 5'-phosphate	308.18190	deoxyuridylate	2'-deoxy-5'-uridylic acid	C9H13N2O8P	Deoxyuridine 5'-phosphate		chebi:36995		wikipedia	Deoxyuridine_monophosphate;	;cas	964-26-1;	;pdbechem	DU	UMP;	;kegg	C00365;	;hmdb	HMDB01409;	;formula	C9H13N2O8P;	;metacyc	DUMP;	;drugbank	DB03800;	;pmid	22770225	24147825;	;knapsack	C00019282;	;reaxys	42143
chebi:22327				aliphatic sulfide		aliphatic thioethers	aliphatic thioether		chebi:16385		
chebi:28487		chebi:8808	chebi:26531		reserpine		C33H40N2O9	QEVHRUUCFGRFIF-MDEJGZGSSA-N	Reserpin	(-)-reserpine	3,4,5-trimethoxybenzoyl methyl reserpate	608.67870	Serpalan	(3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester	Apoplon	[H][C@]12C[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2	methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate	InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1	Reserpine		chebi:38481		wikipedia	Reserpine;	;beilstein	5326088	102014;	;lincs	LSM-4162;	;kegg	D00197	C06539;	;hmdb	HMDB14351;	;formula	C33H40N2O9;	;cas	50-55-5;	;drugbank	DB00206;	;pmid	24603678	20825390	20701244;	;knapsack	C00001763;	;reaxys	102014
chebi:53628				2,6-dideoxy-alpha-D-glucoside				chebi:22390		formula	
chebi:59398				3-formylbutyl diphosphate		InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h4-5H,2-3H2,1H3,(H,10,11)(H2,7,8,9)	TUBAgl	262.09150	C5H12O8P2	KIJIIIDYDGXWFJ-UHFFFAOYSA-N	3-methyl-4-oxobutyl trihydrogen diphosphate	CC(CCOP(O)(=O)OP(O)(O)=O)C=O				pmid	10608778;	;formula	C5H12O8P2
chebi:101831				(2R,3R,3aS,9bS)-7-(4-fluorophenyl)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid		PCISDUIZPJCQMU-TXCZRRACSA-N	InChI=1S/C19H19FN2O6S/c1-29(27,28)22-16-13(14(9-23)17(22)19(25)26)8-21-15(16)7-6-12(18(21)24)10-2-4-11(20)5-3-10/h2-7,13-14,16-17,23H,8-9H2,1H3,(H,25,26)/t13-,14-,16+,17-/m1/s1	CS(=O)(=O)N1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC=C(C=C4)F)[C@H]([C@@H]1C(=O)O)CO	C19H19FN2O6S	422.429				lincs	LSM-13193;	;formula	C19H19FN2O6S
chebi:111086				4-[[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O	InChI=1S/C32H47N3O6/c1-22-18-35(23(2)21-36)31(37)28-17-27(33(4)5)14-15-29(28)41-24(3)9-7-8-16-40-30(22)20-34(6)19-25-10-12-26(13-11-25)32(38)39/h10-15,17,22-24,30,36H,7-9,16,18-21H2,1-6H3,(H,38,39)/t22-,23-,24-,30+/m1/s1	JGZXBABAHUXSMS-KJMNMTOCSA-N	569.733	C32H47N3O6		chebi:24995		lincs	LSM-22529;	;formula	C32H47N3O6
chebi:123939				4-(dimethylamino)-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		NSUWFWDPIIGHAU-IKOOFXLXSA-N	562.785	InChI=1S/C31H54N4O5/c1-8-16-34(7)21-29-23(2)20-35(24(3)22-36)31(38)27-19-26(32-30(37)13-11-17-33(5)6)14-15-28(27)40-25(4)12-9-10-18-39-29/h14-15,19,23-25,29,36H,8-13,16-18,20-22H2,1-7H3,(H,32,37)/t23-,24-,25-,29+/m1/s1	CCCN(C)C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C	C31H54N4O5		chebi:24995		lincs	LSM-35381;	;formula	C31H54N4O5
chebi:78768				1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-)		1-heptadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphate(2-)	SPYZTQDHIWEAMO-HGDFTCGVSA-L	1-heptadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphate	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	(2R)-3-(heptadecanoyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphate	C40H69O8P	708.94590	InChI=1S/C40H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,38H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H2,43,44,45)/p-2/b13-11-,19-17-,23-21-,29-27-/t38-/m1/s1		chebi:58608		formula	C40H69O8P
chebi:104971				2-(2-phenylethyl)benzo[de]isoquinoline-1,3-dione		301.339	InChI=1S/C20H15NO2/c22-19-16-10-4-8-15-9-5-11-17(18(15)16)20(23)21(19)13-12-14-6-2-1-3-7-14/h1-11H,12-13H2	C1=CC=C(C=C1)CCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O	C20H15NO2	ZFDSPMWGSWVSQU-UHFFFAOYSA-N				lincs	LSM-16334;	;formula	C20H15NO2
chebi:109887				N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide		JHVMXPAASGDEJW-IECBHUPTSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@H]1CN(C)C(=O)C4CCCCC4)[C@H](C)CO	C26H36N4O5S	InChI=1S/C26H36N4O5S/c1-18-14-30(19(2)16-31)36(33,34)25-10-9-21(22-12-27-17-28-13-22)11-23(25)35-24(18)15-29(3)26(32)20-7-5-4-6-8-20/h9-13,17-20,24,31H,4-8,14-16H2,1-3H3/t18-,19-,24+/m1/s1	516.655				lincs	LSM-21315;	;formula	C26H36N4O5S
chebi:104667				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		JLURSCHFCUHCJF-VZUSRKGYSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC	C28H41N3O6S	547.709	InChI=1S/C28H41N3O6S/c1-20-18-31(21(2)19-32)28(33)25-16-23(30-38(34,35)24-11-6-5-7-12-24)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-29-4/h5-7,11-14,16,20-22,27,29-30,32H,8-10,15,17-19H2,1-4H3/t20-,21+,22+,27-/m1/s1		chebi:24995		lincs	LSM-16030;	;formula	C28H41N3O6S
chebi:81134				(10)-Gingerol		C21H34O4	CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1	350.49230	AIULWNKTYPZYAN-SFHVURJKSA-N	InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3/t18-/m0/s1		chebi:55380	chebi:25235		cas	23513-15-7;	;kegg	C17496;	;formula	C21H34O4
chebi:28644		chebi:1257	chebi:19753		2-oxopentanoate		InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1	2-oxovalerate	C5H7O3	2-Oxopentanoate	CCCC(=O)C([O-])=O	115.10728	KDVFRMMRZOCFLS-UHFFFAOYSA-M	alpha-ketovalerate	2-oxopentanoate		chebi:25798		beilstein	3903935;	;gmelin	533175;	;formula	C5H7O3
chebi:95461				N-[(2S,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide		CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@H](O4)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6)N(C3=O)C	InChI=1S/C34H34N4O6/c1-21-16-28(37-44-21)33(40)36-25-12-15-30-27(17-25)34(41)38(2)29-14-13-26(43-31(29)20-42-30)18-32(39)35-19-22-8-10-24(11-9-22)23-6-4-3-5-7-23/h3-12,15-17,26,29,31H,13-14,18-20H2,1-2H3,(H,35,39)(H,36,40)/t26-,29-,31+/m0/s1	C34H34N4O6	COTLGVLRTBZUTQ-VTRIWSNPSA-N	594.658				lincs	LSM-6840;	;formula	C34H34N4O6
chebi:125259				(3R,4R)-3-[4-(hydroxymethyl)phenyl]-N-(3-methoxypropyl)-2-(5-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide		459.538	C27H29N3O4	InChI=1S/C27H29N3O4/c1-18-8-13-23(29-16-18)30-25(20-11-9-19(17-31)10-12-20)24(26(32)28-14-5-15-34-2)21-6-3-4-7-22(21)27(30)33/h3-4,6-13,16,24-25,31H,5,14-15,17H2,1-2H3,(H,28,32)/t24-,25+/m1/s1	CC1=CN=C(C=C1)N2[C@H]([C@@H](C3=CC=CC=C3C2=O)C(=O)NCCCOC)C4=CC=C(C=C4)CO	JVKHVZTXTKKTRY-RPBOFIJWSA-N				lincs	LSM-36729;	;formula	C27H29N3O4
chebi:18293		chebi:12142	chebi:12714	chebi:20599	chebi:2087	chebi:21959	chebi:3067		5-methoxypsoralen		4-methoxy-7H-furo[3,2-g][1]benzopyran-7-one	4-methoxy-7H-furo[3,2-g]chromen-7-one	InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3	bergapten	Bergapten	C12H8O4	BGEBZHIAGXMEMV-UHFFFAOYSA-N	Majudin	COc1c2ccoc2cc2oc(=O)ccc12	Bergaptene	5-Methoxyfuranocoumarin	5-methoxypsoralene	5-Methoxypsoralen	Heraclin	O-Methylbergaptol		chebi:52061		pmid	20433072	22611312;	;wikipedia	Bergapten;	;lincs	LSM-20001;	;kegg	D07521	C01557;	;hmdb	HMDB30637;	;formula	C12H8O4;	;cas	484-20-8;	;reaxys	19560;	;knapsack	C00000575;	;metacyc	5-METHOXYFURANOCOUMARIN
chebi:101869				LSM-13230		InChI=1S/C30H33F3N2O5S/c1-20-16-35(21(2)18-36)29(37)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-40-28(20)17-34(3)41(38,39)24-14-12-23(13-15-24)30(31,32)33/h4-15,20-21,28,36H,16-19H2,1-3H3/t20-,21+,28-/m0/s1	VUGFGKFGZUURHO-GTNJKRJXSA-N	590.656	C30H33F3N2O5S	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO		chebi:35358		lincs	LSM-13230;	;formula	C30H33F3N2O5S
chebi:64519				phosphatidylcholine 38:6		806.10310	phosphatidylcholine(38:6)	PC 38:6	GPCho(38:6)	PC(38:6)	[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O	C46H80NO8P		chebi:57643		pmid	19347970;	;formula	C46H80NO8P
chebi:130973				N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylmethanesulfonamide		RQHYYUNNBVLCKA-FHWLQOOXSA-N	375.487	C19H25N3O3S	InChI=1S/C19H25N3O3S/c1-21(26(2,24)25)13-17-19(15-8-4-3-5-9-15)18(14-23)22(17)12-16-10-6-7-11-20-16/h3-11,17-19,23H,12-14H2,1-2H3/t17-,18-,19-/m0/s1	CN(C[C@H]1[C@@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C				lincs	LSM-42521;	;formula	C19H25N3O3S
chebi:35560				1,2,4-triazole		C2H3N3	1,2,4-triazole		chebi:38597		drugbank	DB03594;	;formula	C2H3N3
chebi:40338				(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one		InChI=1S/C17H19F6N3O2/c18-11-7-13(20)12(19)5-9(11)4-10(24)6-15(27)26-3-1-2-25-16(28)14(26)8-17(21,22)23/h5,7,10,14H,1-4,6,8,24H2,(H,25,28)/t10-,14-/m1/s1	(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one	RMDAPSXWBVPVOG-QMTHXVAHSA-N	411.34220	[H]N([H])[C@@]([H])(C([H])([H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]1([H])C([H])([H])C(F)(F)F)C([H])([H])c1c([H])c(F)c(F)c([H])c1F	(3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE	C17H19F6N3O2		chebi:46947		pdbechem	872;	;formula	C17H19F6N3O2
chebi:84501				4-hydroxy-3-all-trans-nonaprenylbenzoic acid		751.17390	C52H78O3	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(ccc1O)C(O)=O	YKKKMRBEPIZPBH-XWEAJCOCSA-N	3-nonaprenyl-4-hydroxybenzoic acid	InChI=1S/C52H78O3/c1-40(2)19-11-20-41(3)21-12-22-42(4)23-13-24-43(5)25-14-26-44(6)27-15-28-45(7)29-16-30-46(8)31-17-32-47(9)33-18-34-48(10)35-36-49-39-50(52(54)55)37-38-51(49)53/h19,21,23,25,27,29,31,33,35,37-39,53H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,54,55)/b41-21+,42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+	4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzoic acid		chebi:25389		cas	38332-13-7;	;kegg	C03885;	;metacyc	NONAPRENYL-4-HYDROXYBENZOATE;	;formula	C52H78O3
chebi:78310		chebi:3422		carminic acid		Cochineal tincture	C.I. Natural Red 4	Sun Red 1	Natural red 4	Cochineal extract	Carmine red	C22H20O13	Coccinellin	C.I. 75470	DGQLVPJVXFOQEV-NGOCYOHBSA-N	InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1	Sun Red No. 1	Carmine	492.387	(1R)-1,5-anhydro-1-(7-carboxy-1,3,4,6-tetrahydroxy-8-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)-D-glucitol	Sanred 1	Coccus cacti extract	C=1(C(=C2C(C3=C(C=C(O)C(C(O)=O)=C3C)C(C2=C(O)C1O)=O)=O)O)[C@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO	Cochineal		chebi:37496	chebi:25384		wikipedia	Carminic_acid;	;kegg	C11254;	;hmdb	HMDB30658;	;formula	C22H20O13;	;cas	1260-17-9;	;pmid	24731378	24733592	24415463;	;reaxys	1414932
chebi:82170				Allidochlor		C8H12ClNO	173.64000	ClCC(=O)N(CC=C)CC=C	MDBGGTQNNUOQRC-UHFFFAOYSA-N	InChI=1S/C8H12ClNO/c1-3-5-10(6-4-2)8(11)7-9/h3-4H,1-2,5-7H2		chebi:37622		cas	93-71-0;	;kegg	C19043;	;formula	C8H12ClNO
chebi:31419				cloperastine fendizoate		Hustazol	cloperastine fendizoate	C20H24ClNO.C20H14O4				cas	85187-37-7;	;kegg	D01569;	;formula	C20H24ClNO.C20H14O4
chebi:127406				N-[[(2R,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		505.629	InChI=1S/C25H35N3O6S/c1-17-14-28(18(2)16-29)25(30)21-8-7-9-22(26(3)4)24(21)34-23(17)15-27(5)35(31,32)20-12-10-19(33-6)11-13-20/h7-13,17-18,23,29H,14-16H2,1-6H3/t17-,18+,23-/m0/s1	C25H35N3O6S	OMQHFJKBCUHLTI-IXFSTUDKSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO		chebi:35358		lincs	LSM-38964;	;formula	C25H35N3O6S
chebi:89043				DG(20:2(11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/0:0)		Diacylglycerol(20:2n6/20:4n3)	Diacylglycerol(40:6)	Diacylglycerol(20:2/20:4)	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	DG(20:2/20:4)	Diacylglycerol	Diglyceride	DG(20:2w6/20:4w3)	DAG(20:2/20:4)	(2S)-1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	1-Eicosadienoyl-2-eicsoatetraenoyl-sn-glycerol	DG(40:6)	DAG(20:2n6/20:4n3)	PXRRYGSMQCZOCW-CRZFWNKOSA-N	Diacylglycerol(20:2w6/20:4w3)	1-Eicosadienoyl-2-eicsoic acid	669.030	DAG(20:2w6/20:4w3)	DG(20:2n6/20:4n3)	DAG(40:6)	1-Eicosadienoyl-2-eicsoate	InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,24,26,41,44H,3-5,7,9-10,15-16,21-23,25,27-40H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,26-24-/t41-/m0/s1	C43H72O5		chebi:18035		hmdb	HMDB07432;	;pmid	20671299;	;formula	C43H72O5
chebi:104460				2-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C20H31N3O5/c1-13-9-21-14(2)11-28-17-7-6-15(22-19(24)12-26-4)8-16(17)20(25)23(3)10-18(13)27-5/h6-8,13-14,18,21H,9-12H2,1-5H3,(H,22,24)/t13-,14-,18+/m1/s1	393.478	C20H31N3O5	JPYQBBUSLGAIKR-LBTNJELSSA-N	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-15824;	;formula	C20H31N3O5
chebi:6630				Maculosidine		Maculosidine	COc1cc(OC)c2nc3occc3c(OC)c2c1	259.258	Furo(2,3-b)quinoline, 4,6,8-trimethoxy-	SHAVHFJCSQWTFF-UHFFFAOYSA-N	C14H13NO4	InChI=1S/C14H13NO4/c1-16-8-6-10-12(11(7-8)17-2)15-14-9(4-5-19-14)13(10)18-3/h4-7H,1-3H3				cas	522-19-0;	;kegg	C10716;	;knapsack	C00002184;	;formula	C14H13NO4
chebi:50636				dinitronaphthalene		C10H6N2O4				cas	27478-34-8;	;formula	C10H6N2O4
chebi:84500				varenicline		vareniclinum	7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline	varenicline	C13H13N3	InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+	JQSHBVHOMNKWFT-DTORHVGOSA-N	vareniclina	7,8,9,10-Tetrahydro-6,10-methano-6H-pyrazino(2,3-h)(3)benzazepine	C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21	211.26240				wikipedia	Varenicline;	;cas	249296-44-4;	;pdbechem	QMR;	;kegg	D08669;	;hmdb	HMDB15398;	;formula	C13H13N3;	;lincs	LSM-5358;	;drugbank	DB01273;	;pmid	25145377	24652107	25572451	25449275	25475645	25616031	25588294	24949564	25485645	24906297	25497715	25462656	25331778	24406270	24763764	25352081	25062287	25410148	24856597;	;reaxys	10668886
chebi:110995				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		595.793	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	XEPWKRSQLBTXFU-FZVPRWPTSA-N	C30H49N3O7S	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23+,28+/m1/s1		chebi:24995		lincs	LSM-22439;	;formula	C30H49N3O7S
chebi:114368				1-(2,5-dimethoxyphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea		InChI=1S/C17H15F3N2O5/c1-24-10-7-8-12(25-2)11(9-10)21-15(23)22-17(16(18,19)20)26-13-5-3-4-6-14(13)27-17/h3-9H,1-2H3,(H2,21,22,23)	384.307	GESUEFWZCPKEMI-UHFFFAOYSA-N	C17H15F3N2O5	COC1=CC(=C(C=C1)OC)NC(=O)NC2(OC3=CC=CC=C3O2)C(F)(F)F				lincs	LSM-25828;	;formula	C17H15F3N2O5
chebi:98049				(2S,3S,3aR,9bR)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C18H20F3N3O4	InChI=1S/C18H20F3N3O4/c19-18(20,21)8-22-16(27)15-11(7-25)10-6-23-12(2-1-3-13(23)26)14(10)24(15)17(28)9-4-5-9/h1-3,9-11,14-15,25H,4-8H2,(H,22,27)/t10-,11-,14+,15-/m0/s1	C1CC1C(=O)N2[C@@H]3[C@@H](CN4C3=CC=CC4=O)[C@@H]([C@H]2C(=O)NCC(F)(F)F)CO	HYHGLNWEXAHCEQ-AZHAFVHUSA-N	399.365		chebi:22475		lincs	LSM-9428;	;formula	C18H20F3N3O4
chebi:76657				(3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-CoA		(3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-coenzyme A	1236.28800	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(R)-3-hydroxy-(17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-CoA	InChI=1S/C53H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,39-42,46-48,52,61,64-65H,4,7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/b6-5-,9-8-,12-11-,15-14-,18-17-/t41-,42-,46-,47-,48+,52-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriaconta-17,20,23,26,29-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(R)-3-hydroxy-(17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-coenzyme A	KPOSZALBEXIMSM-JMHZWYDESA-N	C53H88N7O18P3S		chebi:15456	chebi:51006	chebi:20060	chebi:61910		formula	C53H88N7O18P3S
chebi:75886				quercetin 3-O-beta-L-fucopyranoside		448.37690	C21H20O11	OXGUCUVFOIWWQJ-FOJOTVKPSA-N	InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17+,18-,21+/m0/s1	C[C@@H]1O[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@@H]1O	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-beta-L-galactopyranoside		chebi:75887		reaxys	10738271;	;formula	C21H20O11
chebi:106955				4-chloro-N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		596.180	GOBHPVUGCFRQAG-VYZXROPESA-N	InChI=1S/C29H42ClN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21+,22+,28+/m1/s1	C29H42ClN3O6S	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-18309;	;formula	C29H42ClN3O6S
chebi:69967				3-hydroxylabda-8(20),13-dien-15-oic acid		320.46630	InChI=1S/C20H32O3/c1-13(12-18(22)23)6-8-15-14(2)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h12,15-17,21H,2,6-11H2,1,3-5H3,(H,22,23)/b13-12+/t15-,16-,17?,20+/m0/s1	LNWOKEZJIRLIDO-JDWPPCOPSA-N	C20H32O3	[H][C@@]12CCC(=C)[C@H](CC\\C(C)=C\\C(O)=O)[C@@]1(C)CCC(O)C2(C)C				pmid	21226514;	;formula	C20H32O3
chebi:97030				1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		InChI=1S/C24H36N6O5/c1-17-12-30(18(2)15-31)23(32)6-5-11-29-13-20(26-27-29)16-35-22(17)14-28(3)24(33)25-19-7-9-21(34-4)10-8-19/h7-10,13,17-18,22,31H,5-6,11-12,14-16H2,1-4H3,(H,25,33)/t17-,18-,22-/m1/s1	488.581	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)N=N2)[C@H](C)CO	OFOUXQSPHPQRAF-JBYIUTFZSA-N	C24H36N6O5		chebi:24995		lincs	LSM-8409;	;formula	C24H36N6O5
chebi:3536				Cephalomannine		Cephalomannine	831.902	DBXFAPJCZABTDR-UJLUYDJNSA-N	C45H53NO14	Taxol B	C\\C=C(/C)C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)c1ccccc1	InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36?,38-,43+,44-,45+/m0/s1				cas	71610-00-9;	;kegg	C10579;	;knapsack	C00002323;	;formula	C45H53NO14
chebi:17823		chebi:3307	chebi:19209	chebi:46435	chebi:13932		calcitriol		calcitriolum	Calcijex	(5Z,7E)-(1S,3R)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol	[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O	(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol	(1alpha,3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol	1-alpha-25-Dihydroxyvitamin D3	C27H44O3	InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1	416.63646	Rocaltrol	1alpha,25-dihydroxycholecalciferol	Decostriol	Calcitriol	(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3,25-triol	1alpha,25-dihydroxyvitamin D3	1alpha,25(OH)2D3	5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL	calcitriol	1,25-DHCC	GMRQFYUYWCNGIN-NKMMMXOESA-N				wikipedia	Calcitriol;	;cas	32222-06-3;	;pdbechem	VDX;	;kegg	D00129	C01673;	;formula	C27H44O3;	;lipid_maps_instance	LMST03020258;	;beilstein	2227647;	;drugbank	DB00136;	;reaxys	2227647;	;metacyc	CALCITRIOL;	;pmid	23103122	10217585	20599255	6687801	22905919	15928596	23144765	19429426
chebi:124155				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C27H33Cl2N5O5S/c1-17-11-34(18(2)15-35)27(36)20-6-5-7-23(31-40(37,38)25-14-33(4)16-30-25)26(20)39-24(17)13-32(3)12-19-8-9-21(28)22(29)10-19/h5-10,14,16-18,24,31,35H,11-13,15H2,1-4H3/t17-,18+,24-/m1/s1	610.554	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	C27H33Cl2N5O5S	DQJASTCPTZTXMM-NXMSCROESA-N		chebi:35358		lincs	LSM-35597;	;formula	C27H33Cl2N5O5S
chebi:83671				(S)-isoconazole nitrate		O[N+]([O-])=O.Clc1ccc([C@@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1	1-[(2S)-2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole nitrate	C18H15Cl4N3O4	NNGQLSIGRSTLLU-GMUIIQOCSA-N	479.14100	InChI=1S/C18H14Cl4N2O.HNO3/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4)/t18-;/m1./s1				formula	C18H15Cl4N3O4
chebi:91128				3-acetylchlorophyllide a		{3-[(3S,4S,21R)-9-acetyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium	IRCCOQFJBKCMIV-CUSHWANBSA-L	3-devinyl-3-acetyl-chlorophyllide a	InChI=1S/C35H36N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-13,15,20,31H,8-10H2,1-7H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-2/t15-,20-,31+;/m0./s1	C35H34MgN4O6	630.974	C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)C(=C4C)CC)C(=C2C)C(=O)C		chebi:51867	chebi:36244	chebi:25248		pmid	26088139;	;formula	C35H34MgN4O6;	;metacyc	CPD-18840
chebi:4365				Dehydrojuvabione		C16H24O3	InChI=1S/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,9,12-13H,5-6,8,10H2,1-4H3/t12-,13+/m1/s1	COC(=O)C1=CC[C@@H](CC1)[C@H](C)CC(=O)C=C(C)C	Dehydrojuvabione	DEMNMQDWPCIOLA-OLZOCXBDSA-N	264.361				cas	16060-78-9;	;kegg	C09657;	;knapsack	C00003126;	;formula	C16H24O3
chebi:85529				3-hydroxy-3-(methylthio)propanoyl-CoA		3-hydroxy-3-(methylthio)propanoyl-coenzyme A	InChI=1S/C25H42N7O18P3S2/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)54-3)10-47-53(44,45)50-52(42,43)46-9-13-19(49-51(39,40)41)18(36)24(48-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,15,18-20,24,34,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,15?,18-,19-,20+,24-/m1/s1	C25H42N7O18P3S2	885.68800	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-hydroxy-3-(methylthio)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CSC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	AQFMEWZPKSMDQK-HRPHHVHRSA-N		chebi:17984		metacyc	CPD-17245;	;formula	C25H42N7O18P3S2
chebi:118674				4-fluoro-N-[2-[(2S,5R,6R)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]benzamide		454.489	C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)C2=CC=C(C=C2)F)CO)NS(=O)(=O)C3=CC=CC=C3F	C21H24F2N2O5S	DCOUIHVSHDCYLI-UHOSZYNNSA-N	InChI=1S/C21H24F2N2O5S/c22-15-7-5-14(6-8-15)21(27)24-12-11-16-9-10-18(19(13-26)30-16)25-31(28,29)20-4-2-1-3-17(20)23/h1-8,16,18-19,25-26H,9-13H2,(H,24,27)/t16-,18+,19-/m0/s1				lincs	LSM-30123;	;formula	C21H24F2N2O5S
chebi:126427				(8S,9R,10R)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		C26H31N3O3	ONYAVZAYLWWDRV-ZZQRAECTSA-N	C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4)O	InChI=1S/C26H31N3O3/c1-19(31)9-10-20-11-13-21(14-12-20)25-23-17-28(15-5-6-16-29(23)24(25)18-30)26(32)27-22-7-3-2-4-8-22/h2-4,7-8,11-14,19,23-25,30-31H,5-6,15-18H2,1H3,(H,27,32)/t19-,23+,24-,25+/m0/s1	433.544				lincs	LSM-37992;	;formula	C26H31N3O3
chebi:120236				3,5-dichloro-N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[1-oxo-3-(1-piperidinyl)propyl]amino]-2-oxanyl]ethyl]benzamide		486.433	C1CCN(CC1)CCC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCNC(=O)C3=CC(=CC(=C3)Cl)Cl	InChI=1S/C23H33Cl2N3O4/c24-17-12-16(13-18(25)14-17)23(31)26-8-6-19-4-5-20(21(15-29)32-19)27-22(30)7-11-28-9-2-1-3-10-28/h12-14,19-21,29H,1-11,15H2,(H,26,31)(H,27,30)/t19-,20-,21-/m0/s1	QXXUXEAVRGHKMM-ACRUOGEOSA-N	C23H33Cl2N3O4				lincs	LSM-31679;	;formula	C23H33Cl2N3O4
chebi:123702				N-[(3R,9R,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C31H45N3O8S	619.772	InChI=1S/C31H45N3O8S/c1-21-16-34(22(2)19-35)31(36)26-15-25(32-43(5,37)38)10-12-27(26)42-23(3)8-6-7-13-39-30(21)18-33(4)17-24-9-11-28-29(14-24)41-20-40-28/h9-12,14-15,21-23,30,32,35H,6-8,13,16-20H2,1-5H3/t21-,22+,23-,30+/m1/s1	KQLDLPDWVHVVHP-QMXNRGECSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4		chebi:24995		lincs	LSM-35144;	;formula	C31H45N3O8S
chebi:103227				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		388.458	COC1=CC=CC(=C1)CNC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3CCC3	QDYPPDFKKOAHDR-QYZOEREBSA-N	InChI=1S/C21H28N2O5/c1-27-16-7-2-4-14(10-16)12-22-20(25)11-17-8-9-18(19(13-24)28-17)23-21(26)15-5-3-6-15/h2,4,7-10,15,17-19,24H,3,5-6,11-13H2,1H3,(H,22,25)(H,23,26)/t17-,18+,19+/m1/s1	C21H28N2O5		chebi:51683		lincs	LSM-14571;	;formula	C21H28N2O5
chebi:4923				Eupacunin		C22H28O7	Eupacunin	LVPCBECJXWCROK-IYZBVFDJSA-N	404.454	C\\C=C(\\C)C(=O)O[C@@H]1\\C=C(C)/[C@@H](O)C[C@H](OC(C)=O)\\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12	InChI=1S/C22H28O7/c1-7-11(2)21(25)28-18-8-12(3)16(24)10-17(27-15(6)23)13(4)9-19-20(18)14(5)22(26)29-19/h7-9,16-20,24H,5,10H2,1-4,6H3/b11-7-,12-8-,13-9-/t16-,17-,18+,19+,20+/m0/s1		chebi:73011		cas	33854-15-8;	;kegg	C09427;	;knapsack	C00003266;	;formula	C22H28O7
chebi:92782				4-[5-amino-3-methyl-4-[oxo-[3-(trifluoromethyl)phenyl]methyl]-2-thiophenyl]butanoic acid		CC1=C(SC(=C1C(=O)C2=CC(=CC=C2)C(F)(F)F)N)CCCC(=O)O	VKIOQVZNZFRNDU-UHFFFAOYSA-N	InChI=1S/C17H16F3NO3S/c1-9-12(6-3-7-13(22)23)25-16(21)14(9)15(24)10-4-2-5-11(8-10)17(18,19)20/h2,4-5,8H,3,6-7,21H2,1H3,(H,22,23)	C17H16F3NO3S	371.376				lincs	LSM-2984;	;formula	C17H16F3NO3S
chebi:40199				6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-2H-1,4-benzoxazin-3(4H)-one		C20H27N5O3	385.46028	6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE	6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-2H-1,4-benzoxazin-3(4H)-one				pdbechem	5IG;	;formula	C20H27N5O3
chebi:28106		chebi:24881	chebi:5984		isobavachalcone		(2E)-1-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one	324.37040	Isobavachalcone	C20H20O4	InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+	2',4,4'-trihydroxy-3'-(3-methyl-2-butenyl)chalcone	DUWPGRAKHMEPCM-IZZDOVSWSA-N	CC(C)=CCc1c(O)ccc(C(=O)\\C=C\\c2ccc(O)cc2)c1O		chebi:23086		kegg	C08648;	;formula	C20H20O4;	;lipid_maps_instance	LMPK12120039;	;cas	20784-50-3;	;pmid	23164691	20160051	22772918	8759164	20622433	17069433;	;knapsack	C00002381;	;reaxys	2004917
chebi:39530				4-\{[(7-oxo-7H-[1,3]thiazolo[5,4-e]indol-8-yl)methyl]amino\}-N-pyridin-2-ylbenzenesulfonamide		4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE	4-{[(7-oxo-7H-[1,3]thiazolo[5,4-e]indol-8-yl)methyl]amino}-N-pyridin-2-ylbenzenesulfonamide	InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-10,12,23H,11H2,(H,22,26)	C21H15N5O3S2	MBXKBJLIESPLIK-UHFFFAOYSA-N	449.50770	[H]N(c1c([H])c([H])c(c([H])c1[H])S(=O)(=O)N([H])c1nc([H])c([H])c([H])c1[H])C([H])([H])C1=c2c3sc([H])nc3c([H])c([H])c2=NC1=O		chebi:35358		pdbechem	107;	;formula	C21H15N5O3S2
chebi:46414		chebi:519358	chebi:46413	chebi:42890		N-s-butyl-N-[(2R,3S)-3-(\{[(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yloxy]carbonyl\}amino)-2-hydroxy-4-phenylbutyl]-4-(hydroxymethyl)benzenesulfonamide		[H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1	560.70200	(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate	(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl (2S,3R)-3-hydroxy-4-(4-(hydroxymethyl)-N-isobutylphenylsulfonamido)-1-phenylbutan-2-ylcarbamate	(3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,3S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE	C29H40N2O7S	(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl {(1S,2R)-1-benzyl-2-hydroxy-3-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]propyl}carbamate	InChI=1S/C29H40N2O7S/c1-20(2)17-31(39(35,36)25-10-8-22(19-32)9-11-25)18-27(33)26(14-21-6-4-3-5-7-21)30-29(34)38-24-15-23-12-13-37-28(23)16-24/h3-11,20,23-24,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t23-,24+,26-,27+,28+/m0/s1	VYBDPVQMILRSMK-GRXYLYAXSA-N		chebi:35358	chebi:23003		pdbechem	GRL;	;formula	C29H40N2O7S	560.70200
chebi:89113				PC(20:3(5Z,8Z,11Z)/18:2(9Z,12Z))		SKQBFCOATFWTGJ-GGVIMJHGSA-N	(2-{[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(38:5)	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h15,17,20-22,24-26,30,32,44H,6-14,16,18-19,23,27-29,31,33-43H2,1-5H3/b17-15-,22-20-,24-21-,26-25-,32-30-/t44-/m1/s1	GPCho(20:3n9/18:2n6)	Lecithin	GPCho(20:3w9/18:2w6)	C46H82NO8P	808.121	GPCho(38:5)	PC(38:5)	GPCho(20:3/18:2)	PC(20:3/18:2)	PC(20:3n9/18:2n6)	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(20:3w9/18:2w6)	Phosphatidylcholine(20:3/18:2)	PC aa C38:5	Phosphatidylcholine(20:3n9/18:2n6)	Phosphatidylcholine(20:3w9/18:2w6)	1-Meadoyl-2-linoleoyl-sn-glycero-3-phosphocholine		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08369;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO8P;	;pmid	24023812
chebi:127503				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)CC5=CC6=C(C=C5)OCO6)[C@@H](C)CO	InChI=1S/C35H40N4O6/c1-22-16-39(23(2)20-40)35(42)28-15-26(36-34(41)14-25-18-38(4)29-8-6-5-7-27(25)29)10-12-30(28)45-33(22)19-37(3)17-24-9-11-31-32(13-24)44-21-43-31/h5-13,15,18,22-23,33,40H,14,16-17,19-21H2,1-4H3,(H,36,41)/t22-,23-,33-/m0/s1	JVQYZDSRPVTFBX-BHWLZUDQSA-N	612.717	C35H40N4O6				lincs	LSM-39061;	;formula	C35H40N4O6
chebi:20651				5alpha-ergosta-7,22-dien-3beta-ol		5alpha-ergosta-7,22-diene-3beta-diol	5-dihydroergosterol	C28H46O	QOXPZVASXWSKKU-UEIWAABPSA-N	398.66424	InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,24+,25-,26-,27-,28+/m0/s1	[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)\\C=C\\[C@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2		chebi:35348		cas	2465-11-4;	;formula	C28H46O;	;lipid_maps_instance	LMST01030094;	;beilstein	3218631;	;reaxys	3218631;	;pmid	16378363	12781809	10785434
chebi:95655				3-(1,3-benzodioxol-5-yl)-1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C24H34N6O6	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)N=N2)[C@H](C)CO	502.564	DEGZSTUNWMGQCY-DRSNIGMVSA-N	InChI=1S/C24H34N6O6/c1-16-10-30(17(2)13-31)23(32)5-4-8-29-11-19(26-27-29)14-34-22(16)12-28(3)24(33)25-18-6-7-20-21(9-18)36-15-35-20/h6-7,9,11,16-17,22,31H,4-5,8,10,12-15H2,1-3H3,(H,25,33)/t16-,17-,22-/m1/s1		chebi:24995		lincs	LSM-7034;	;formula	C24H34N6O6
chebi:116844				2,4-dimethyl-6-oxo-N-[(2,4,6-trifluorophenyl)methyl]-3-pyrancarboxamide		CC1=CC(=O)OC(=C1C(=O)NCC2=C(C=C(C=C2F)F)F)C	C15H12F3NO3	InChI=1S/C15H12F3NO3/c1-7-3-13(20)22-8(2)14(7)15(21)19-6-10-11(17)4-9(16)5-12(10)18/h3-5H,6H2,1-2H3,(H,19,21)	311.256	ALIHKYQHSUEULO-UHFFFAOYSA-N		chebi:75885		lincs	LSM-28295;	;formula	C15H12F3NO3
chebi:121355				3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-2-thiazolyl)-2-propenamide		CIOABIWMQSVPTA-UHFFFAOYSA-N	C19H14N2O3S	350.393	C1OC2=C(O1)C=C(C=C2)C=CC(=O)NC3=NC(=CS3)C4=CC=CC=C4	InChI=1S/C19H14N2O3S/c22-18(9-7-13-6-8-16-17(10-13)24-12-23-16)21-19-20-15(11-25-19)14-4-2-1-3-5-14/h1-11H,12H2,(H,20,21,22)		chebi:23247		lincs	LSM-32798;	;formula	C19H14N2O3S
chebi:80913				Worenine		C20H16NO4	334.34530	Cc1c2-c3cc4OCOc4cc3CC[n+]2cc2cc3OCOc3cc12	InChI=1S/C20H16NO4/c1-11-14-6-18-17(23-10-24-18)5-13(14)8-21-3-2-12-4-16-19(25-9-22-16)7-15(12)20(11)21/h4-8H,2-3,9-10H2,1H3/q+1	LCXREBMNASQAOC-UHFFFAOYSA-N				kegg	C17083;	;formula	C20H16NO4
chebi:104129				5-(3-bromophenyl)-7-[6-(4-morpholinyl)-3-pyridinyl]-4-pyrido[2,3-d]pyrimidinamine		C22H19BrN6O	RQCXKDWOCUJWQZ-UHFFFAOYSA-N	463.330	C1COCCN1C2=NC=C(C=C2)C3=NC4=C(C(=C3)C5=CC(=CC=C5)Br)C(=NC=N4)N	InChI=1S/C22H19BrN6O/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29/h1-5,10-13H,6-9H2,(H2,24,26,27,28)				lincs	LSM-15487;	;formula	C22H19BrN6O
chebi:101535				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		HWYKCLATECFWDF-UMEGOILYSA-N	InChI=1S/C26H37N3O5S/c1-6-14-29-16-19(2)25(33-5)17-28(4)26(30)23-15-21(12-13-24(23)34-18-20(29)3)27-35(31,32)22-10-8-7-9-11-22/h7-13,15,19-20,25,27H,6,14,16-18H2,1-5H3/t19-,20-,25-/m1/s1	CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)OC[C@H]1C)C)OC)C	C26H37N3O5S	503.656		chebi:24995		lincs	LSM-12898;	;formula	C26H37N3O5S
chebi:88471				DG(16:1(9Z)/16:0/0:0)		Diacylglycerol	DAG(32:1)	Diglyceride	DAG(16:1n7/16:0)	566.897	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O	PBQUPIXOPSSWNK-ZWOXTJJBSA-N	DG(16:1n7/16:0)	DG(16:1w7/16:0)	DAG(16:1/16:0)	DAG(16:1w7/16:0)	Diacylglycerol(16:1n7/16:0)	Diacylglycerol(16:1w7/16:0)	DG(16:1/16:0)	C35H66O5	InChI=1S/C35H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,33,36H,3-12,14,16-32H2,1-2H3/b15-13-/t33-/m0/s1	(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (9Z)-hexadec-9-enoate	DG(32:1)	Diacylglycerol(32:1)	Diacylglycerol(16:1/16:0)	1-Palmitoleoyl-2-palmitoyl-sn-glycerol		chebi:18035		hmdb	HMDB07127;	;pmid	20671299;	;formula	C35H66O5
chebi:105981				6-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-pyridinecarboxamide		279.337	InChI=1S/C17H17N3O/c1-13(10-15-6-4-3-5-7-15)11-19-20-17(21)16-9-8-14(2)18-12-16/h3-12H,1-2H3,(H,20,21)	OTQMLBATXFZDDG-UHFFFAOYSA-N	CC1=NC=C(C=C1)C(=O)NN=CC(=CC2=CC=CC=C2)C	C17H17N3O		chebi:25529		lincs	LSM-17342;	;formula	C17H17N3O
chebi:27987		chebi:25421	chebi:10600		muco-inositol		(1r,2R,3S,4r,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol	O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O	CDAISMWEOUEBRE-GNIYUCBRSA-N	180.15588	C6H12O6	muco-inositol	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5+,6+	muco-Inositol	1,2,4,5/3,6-cyclohexanehexol		chebi:24848		cas	488-55-1;	;kegg	C06152;	;formula	C6H12O6;	;agr	IND44639579;	;pmid	1248014;	;reaxys	2042262
chebi:87059				acid fuchsin (free acid form)		Cc1cc(cc(c1N)S(O)(=O)=O)C(=C1\\C=CC(=N)C(=C1)S(O)(=O)=O)\\c1ccc(N)c(c1)S(O)(=O)=O	InChI=1S/C20H19N3O9S3/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29/h2-9,21H,22-23H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b19-11-,21-14?	2-amino-5-[(4-amino-3-sulfophenyl)(4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzene-1-sulfonic acid	WWVJUCNOSUHCFP-SDFLBUSUSA-N	541.57500	C20H19N3O9S3		chebi:50471	chebi:33555	chebi:24783		formula	C20H19N3O9S3
chebi:51743				ynoate ester		C3O2R2	ynoate	ynoates	ynoate esters	68.03090	[*]C#CC(=O)O[*]		chebi:73474	chebi:51737		formula	C3O2R2
chebi:63844				4-carboxyzymosterol		428.64720	4-carboxy-5alpha-cholesta-8(9),24-dien-3beta-ol	C28H44O3	InChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23-25,29H,6,8-16H2,1-5H3,(H,30,31)/t18-,20-,21+,23+,24+,25?,27-,28-/m1/s1	3beta-hydroxy-5alpha-cholesta-8,24-diene-4-carboxylic acid	JHIWIFRQJXLNEU-XSJUYMIFSA-N	[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C(O)=O		chebi:25384	chebi:35348		formula	C28H44O3
chebi:110279				N-[(1R,3S,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-methoxyacetamide		HQMAMEQBJJAPDJ-RLCNXLTRSA-N	C26H30N2O6	466.527	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)N4CCC5=CC=CC=C5C4	InChI=1S/C26H30N2O6/c1-32-15-24(30)27-18-6-7-22-20(10-18)21-11-19(33-23(14-29)26(21)34-22)12-25(31)28-9-8-16-4-2-3-5-17(16)13-28/h2-7,10,19,21,23,26,29H,8-9,11-15H2,1H3,(H,27,30)/t19-,21+,23+,26-/m0/s1				lincs	LSM-21728;	;formula	C26H30N2O6
chebi:123957				4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		SBFFLWUBRLNFSF-AVJFOWIRSA-N	InChI=1S/C28H48N4O5/c1-20-18-32(21(2)19-33)28(35)24-16-23(30-27(34)11-9-14-31(5)6)12-13-25(24)37-22(3)10-7-8-15-36-26(20)17-29-4/h12-13,16,20-22,26,29,33H,7-11,14-15,17-19H2,1-6H3,(H,30,34)/t20-,21+,22+,26+/m0/s1	C28H48N4O5	520.706	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-35399;	;formula	C28H48N4O5
chebi:57711				all-trans-octaprenyl diphosphate(2-)		719.88910	all-trans-octaprenyl diphosphate dianion	InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O	all-trans-octaprenyl diphosphate	C40H65O7P2	(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl diphosphate	IKKLDISSULFFQO-DJMILUHSSA-K		chebi:58914		formula	C40H65O7P2
chebi:129192				LSM-40743		C22H32N2O4	CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@H]2CO)C(=O)C)CN(C(C)C)C(=O)COC	388.501	HKSWFDSECWATDS-RZUBCFFCSA-N	InChI=1S/C22H32N2O4/c1-6-7-17-8-10-18(11-9-17)22-19(24(16(4)26)20(22)13-25)12-23(15(2)3)21(27)14-28-5/h6-11,15,19-20,22,25H,12-14H2,1-5H3/t19-,20+,22-/m1/s1				lincs	LSM-40743;	;formula	C22H32N2O4
chebi:34153				12alpha-hydroxyprogesterone		12alpha-Hydroxyprogesterone	12alpha-hydroxypregn-4-ene-3,20-dione	InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O	(12alpha)-12-hydroxypregn-4-ene-3,20-dione	C21H30O3	GBYPMNXBNFQGAV-GCOKGBOCSA-N	12alpha-Hydroxy-4-pregnene-3,20-dione	330.46110				beilstein	3218130;	;cas	19897-02-0;	;kegg	C14654;	;formula	C21H30O3
chebi:68056				protuboxepin B		C21H21N3O3	(8R*,11S*)-8-benzyl-11-(propan-2-yl)-10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione	HGLNJXVDQPBAOO-SJORKVTESA-N	363.40970	InChI=1S/C21H21N3O3/c1-13(2)17-18-23-20-15(10-6-7-11-27-20)21(26)24(18)16(19(25)22-17)12-14-8-4-3-5-9-14/h3-11,13,16-17H,12H2,1-2H3,(H,22,25)/t16-,17+/m1/s1	CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)n2c1nc1OC=CC=Cc1c2=O		chebi:37407	chebi:24995		pmid	21366228;	;formula	C21H21N3O3;	;reaxys	21548695
chebi:131308				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(1-oxo-2-phenylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide		416.511	QDPWMSHAXQVUAV-IVAOSVALSA-N	InChI=1S/C23H32N2O5/c26-18-13-25(23(28)11-16-5-2-1-3-6-16)20-10-9-19(30-21(20)15-29-14-18)12-22(27)24-17-7-4-8-17/h1-3,5-6,17-21,26H,4,7-15H2,(H,24,27)/t18-,19+,20+,21-/m1/s1	C23H32N2O5	C1CC(C1)NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)CC4=CC=CC=C4)O		chebi:22160		lincs	LSM-37917;	;formula	C23H32N2O5
chebi:40448		chebi:37478	chebi:40439		9,10-anthraquinone		Anthrachinon	9,10-anthracenedione	InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H	anthraquinone	anthradione	anthracene-9,10-dione	9,10-Anthraquinone	C14H8O2	9,10-quinone	208.21212	RZVHIXYEVGDQDX-UHFFFAOYSA-N	9,10-Anthracendion	O=C1c2ccccc2C(=O)c2ccccc12	9,10-anthraquinone	9,10-dioxoanthracene	9,10-Anthrachinon	anthra-9,10-quinone	Az-Q		chebi:22580		wikipedia	Anthraquinone;	;beilstein	390030;	;lincs	LSM-19969;	;kegg	C16207;	;pdbechem	9TA;	;gmelin	102870;	;formula	C14H8O2	208.21212;	;cas	84-65-1;	;pmid	14500876;	;metacyc	CPD-10180;	;reaxys	390030
chebi:82701				idelalisib		C22H18FN7O	GS-1101	InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1	5-fluoro-3-phenyl-2-[(1S)-1-(3H-purin-6-ylamino)propyl]quinazolin-4(3H)-one	415.42300	ZYDELIG	5-Fluoro-3-phenyl-2-((S)-1-(9H-purin-6-ylamino)-propyl)-3H-quinazolin-4-one	IFSDAJWBUCMOAH-HNNXBMFYSA-N	CAL-101	CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1				wikipedia	Idelalisib;	;lincs	LSM-1205;	;formula	C22H18FN7O;	;cas	870281-82-6;	;pmid	25274697	24376763	24450858	24795031	24463402	25093123	24615777	24619588	24450857	24659719	24615776	25187123	24615778;	;reaxys	12464214
chebi:129774				[(3aS,4S,9bS)-8-bromo-1-(3-fluorophenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		455.342	C19H20BrFN2O3S	InChI=1S/C19H20BrFN2O3S/c1-22-17-6-5-12(20)9-16(17)19-15(18(22)11-24)7-8-23(19)27(25,26)14-4-2-3-13(21)10-14/h2-6,9-10,15,18-19,24H,7-8,11H2,1H3/t15-,18+,19-/m0/s1	AEUWGDSTZGKNSC-IPELMVKDSA-N	CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)Br)S(=O)(=O)C4=CC=CC(=C4)F)CO				lincs	LSM-41325;	;formula	C19H20BrFN2O3S
chebi:67486		chebi:5836		quercetin 3-O-beta-D-galactopyranoside		464.37630	InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1	2-(3,4-dihydroxyphenyl)-3-(beta-D-galactopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one	OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O	C21H20O12	OVSQVDMCBVZWGM-DTGCRPNFSA-N	Quercetin 3-galactoside	quercetin 3-O-galactoside	Hyperin	Hyperoside	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-galactopyranoside		chebi:28034		wikipedia	Hyperoside;	;lincs	LSM-5907;	;kegg	C10073;	;hmdb	HMDB30775;	;formula	C21H20O12;	;lipid_maps_instance	LMPK12112041;	;cas	482-36-0;	;pmid	23835282	23220618	21428416	23291593	22324400	24173369;	;knapsack	C00005372;	;reaxys	100990
chebi:109446				N-[5-(phenylmethyl)-2-thiazolyl]-4,5-dihydro-1H-imidazole-2-carboxamide		InChI=1S/C14H14N4OS/c19-13(12-15-6-7-16-12)18-14-17-9-11(20-14)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,15,16)(H,17,18,19)	C1CN=C(N1)C(=O)NC2=NC=C(S2)CC3=CC=CC=C3	MWBDLRSLPPAPFE-UHFFFAOYSA-N	C14H14N4OS	286.354				lincs	LSM-20844;	;formula	C14H14N4OS
chebi:122879				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		InChI=1S/C25H30N2O7/c1-31-14-24(30)27-16-5-8-21-19(9-16)20-10-18(33-22(13-28)25(20)34-21)11-23(29)26-12-15-3-6-17(32-2)7-4-15/h3-9,18,20,22,25,28H,10-14H2,1-2H3,(H,26,29)(H,27,30)/t18-,20-,22+,25+/m0/s1	470.516	GQOLZDUAMZVUJK-FZIATNMDSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC	C25H30N2O7				lincs	LSM-34322;	;formula	C25H30N2O7
chebi:16252		chebi:12223	chebi:20740		6-methoxymellein		6-Methoxy-8-hydroxy-3-methyl-3,4-dihydroisocoumarin	8-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one	2,4-Dihydro-8-hydroxy-6-methoxy-3-methyl-1H-2-benzopyran-1-one	COc1cc(O)c2C(=O)OC(C)Cc2c1	208.21060	3,4-dihydro-8-hydroxy-6-methoxy-3-methylisocoumarin	InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3	8-hydroxy-6-methoxy-3-methylisochroman-1-one	3-methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin	C11H12O4	AIFNAMVERSBWPS-UHFFFAOYSA-N	6-Mhmd-isocoumarin				cas	6803-02-7;	;pmid	9630860	10552637	12797757	7730162;	;formula	C11H12O4;	;reaxys	169582
chebi:19374				2-chloro-4-carboxy(chloro)methylenebut-2-en-4-olide				chebi:50523		um-bbd_compid	c0488
chebi:77333				omega-3 unsaturated fatty acyl-CoA(4-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O	C22H31N7O17P3SR	n-3 UFA-CoA(4-)		chebi:77330		formula	C22H31N7O17P3SR
chebi:58885				UDP-alpha-D-glucose(2-)		InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1	UDP-alpha-D-glucose	OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O	HSCJRCZFDFQWRP-JZMIEXBBSA-L	C15H22N2O17P2	564.28590	uridine 5'-[3-alpha-D-glucopyranosyl diphosphate]				beilstein	3827329;	;formula	C15H22N2O17P2
chebi:111641				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		HYMZOYYGWSDRHJ-PFPZSTESSA-N	516.632	C30H36N4O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO	InChI=1S/C30H36N4O4/c1-21-17-34(22(2)20-35)29(36)26-16-25(32-30(37)31-24-12-8-5-9-13-24)14-15-27(26)38-28(21)19-33(3)18-23-10-6-4-7-11-23/h4-16,21-22,28,35H,17-20H2,1-3H3,(H2,31,32,37)/t21-,22+,28+/m0/s1				lincs	LSM-23055;	;formula	C30H36N4O4
chebi:117043				6-amino-4-(3-furanyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile		270.287	C14H14N4O2	CCCC1=C2C(C(=C(OC2=NN1)N)C#N)C3=COC=C3	MTHBXTRAXHPTSN-UHFFFAOYSA-N	InChI=1S/C14H14N4O2/c1-2-3-10-12-11(8-4-5-19-7-8)9(6-15)13(16)20-14(12)18-17-10/h4-5,7,11H,2-3,16H2,1H3,(H,17,18)				lincs	LSM-28491;	;formula	C14H14N4O2
chebi:86820				lignin cw compound-299		CCCC=1C=CC(=C(C1)OC)OC2=CC(=CC(=C2OC(COC(C)=O)C(C=3C=CC(=C(C3)OC)OC(C)=O)OC(C)=O)OC)C(CC)OC(C)=O	InChI=1S/C38H46O13/c1-10-12-26-13-15-31(32(17-26)43-7)50-35-20-28(29(11-2)47-23(4)40)19-34(45-9)38(35)51-36(21-46-22(3)39)37(49-25(6)42)27-14-16-30(48-24(5)41)33(18-27)44-8/h13-20,29,36-37H,10-12,21H2,1-9H3	710.293841532	C38H46O13	QZXLETCZQVMTRX-UHFFFAOYSA-N				formula	C38H46O13
chebi:119922				5-bromo-N-(5-methyl-2-pyridinyl)-2-thiophenesulfonamide		InChI=1S/C10H9BrN2O2S2/c1-7-2-4-9(12-6-7)13-17(14,15)10-5-3-8(11)16-10/h2-6H,1H3,(H,12,13)	GDIMZIOJMARTTP-UHFFFAOYSA-N	333.227	CC1=CN=C(C=C1)NS(=O)(=O)C2=CC=C(S2)Br	C10H9BrN2O2S2				lincs	LSM-31365;	;formula	C10H9BrN2O2S2
chebi:1808				(4-chlorophenoxy)acetic acid		4-chlorophenoxyacetic acid	SODPIMGUZLOIPE-UHFFFAOYSA-N	InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)	(4-chlorophenoxy)acetic acid	C8H7ClO3	para-chlorophenoxyacetic acid	4-Chlorphenoxyessigsaeure	(p-chlorophenoxy)acetic acid	OC(=O)COc1ccc(Cl)cc1	4-CPA	186.59208	4-Chlorophenoxyacetate		chebi:23152		wikipedia	4-Chlorophenoxyacetic_acid;	;beilstein	1211804;	;kegg	C07088;	;formula	C8H7ClO3;	;gmelin	397082;	;cas	122-88-3;	;pmid	17215075	11523589;	;reaxys	1211804
chebi:106177				LSM-17538		InChI=1S/C23H30N4O5S/c1-5-6-18-7-8-22-20(11-18)32-21(14-26(4)23(29)19-12-24-9-10-25-19)16(2)13-27(17(3)15-28)33(22,30)31/h5-12,16-17,21,28H,13-15H2,1-4H3/t16-,17+,21-/m0/s1	NLMWZCLTQNAKQL-FVJLSDCUSA-N	C23H30N4O5S	474.575	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO		chebi:37622		lincs	LSM-17538;	;formula	C23H30N4O5S
chebi:50923				5-deoxy-D-glucuronic acid		C6H10O6	O[C@H](CC(O)=O)[C@H](O)[C@@H](O)C=O	HPITTXOWHLWIEK-IWGUZYHVSA-N	178.14000	5-deoxy-D-xylo-hexuronic acid	InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/t3-,4+,6+/m1/s1	5-Deoxy glucuronic acid		chebi:33886		kegg	C16737;	;formula	C6H10O6
chebi:82742				(8Z,11Z)-icosadienoyl-CoA		8Z,11Z-eicosadienoyl-CoA	(8Z,11Z)-eicosadienoyl-coenzyme A	InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,14-15,28-30,34-36,40,51-52H,4-10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1	1058.01700	C41H70N7O17P3S	(8Z,11Z)-icosadienoyl-coenzyme A	CCCCCCCC\\C=C/C\\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(8Z,11Z)-eicosadienoyl-CoA	IDZIQDSITPCMGI-YJDSXOKISA-N	CoA(20:2(8Z,11Z))	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(8Z,11Z)-icosa-8,11-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:33184	chebi:51006		formula	C41H70N7O17P3S;	;lipid_maps_instance	LMFA07050061
chebi:116070				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C24H39N3O4	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC)C	433.585	InChI=1S/C24H39N3O4/c1-7-9-23(28)25-19-10-11-21-20(13-19)24(29)26(5)15-22(30-6)17(3)14-27(12-8-2)18(4)16-31-21/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,25,28)/t17-,18-,22+/m1/s1	COGTYPOCQQQYGQ-HMFYCAOWSA-N		chebi:24995		lincs	LSM-27526;	;formula	C24H39N3O4
chebi:83137				Delta(1),Delta(7)-dafachronic acid		(25S)-Delta(1,7)-dafachronic acid	dafa#3	ZDKITBVZRSMXSV-OBRBSRNPSA-N	(+)-(5alpha,25S)-3-oxocholesta-1,7-dien-26-oic acid	(25S)-3-oxo-5alpha-cholesta-1,7-dien-26-oic acid	InChI=1S/C27H40O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,12,14,17-19,22-24H,5-8,10-11,13,15-16H2,1-4H3,(H,29,30)/t17-,18+,19+,22-,23+,24+,26+,27-/m1/s1	(5alpha,25S)-3-oxocholesta-1,7-dien-26-oic acid	C27H40O3	412.60470	C[C@H](CCC[C@H](C)C(O)=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	Delta(1,7)-dafachronic acid	dafa#1	(+)-(25S)-3-keto-cholest-1,7-dien-26-oic acid		chebi:20156	chebi:71598	chebi:78698		cas	1377666-88-0;	;reaxys	22680175;	;formula	C27H40O3;	;pmid	24453122	22434373	24411940
chebi:113779				3-cyclohexyl-1-[[(2R,3R)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	C29H39FN4O6S	PZASEUVCJBPSCE-KYTVRQNUSA-N	590.709	InChI=1S/C29H39FN4O6S/c1-19-16-34(20(2)18-35)28(36)24-10-7-11-25(32-41(38,39)23-14-12-21(30)13-15-23)27(24)40-26(19)17-33(3)29(37)31-22-8-5-4-6-9-22/h7,10-15,19-20,22,26,32,35H,4-6,8-9,16-18H2,1-3H3,(H,31,37)/t19-,20-,26+/m1/s1		chebi:35358		lincs	LSM-25211;	;formula	C29H39FN4O6S
chebi:87804				3,3',5-trihydroxybibenzyl		5-[2-(3-hydroxyphenyl)ethyl]benzene-1,3-diol	230.260	OC1=CC(CCC2=CC(O)=CC=C2)=CC(O)=C1	C14H14O3	UMZJVKFVOMTAFO-UHFFFAOYSA-N	InChI=1S/C14H14O3/c15-12-3-1-2-10(6-12)4-5-11-7-13(16)9-14(17)8-11/h1-3,6-9,15-17H,4-5H2	3,3',5-trihydroxybibenzyl				cas	58436-28-5;	;pmid	7872785;	;formula	C14H14O3;	;reaxys	8209733
chebi:48335				5-(1-methoxypropan-2-yl)isolongifol-5-ene		COCC(C)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1	InChI=1S/C19H32O/c1-13(12-20-6)15-8-9-17(2,3)19-10-7-14(11-19)18(4,5)16(15)19/h13-14H,7-12H2,1-6H3/t13?,14-,19-/m0/s1	C19H32O	276.45678	5-(1-methoxyprop-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene	(1R,8S)-5-(1-methoxypropan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene	OATGSVTXJNCBBR-YYVQVQHNSA-N				patent	WO2007030963;	;formula	C19H32O
chebi:66389				migrastatin		InChI=1S/C27H39NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/b12-7+,13-8+,18-14-/t17-,19-,22+,26+,27+/m1/s1	489.60110	OGYMUMAKGYYNHV-IJMHZYIBSA-N	C27H39NO7	4-{(5S)-5-[(2R,3Z,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxooxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl}piperidine-2,6-dione	[H][C@@]1(OC(=O)\\C=C\\CC\\C=C\\[C@H](OC)[C@@H](O)[C@H](C)\\C=C1\\C)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1	(+)-migrastatin		chebi:25105	chebi:35681	chebi:25698		cas	314245-65-3;	;patent	US2009124662	JP2008273981	US7375230;	;pmid	20676392	21808037	21486209	11132958;	;formula	C27H39NO7;	;reaxys	9238488
chebi:87343				3-methylbutyl dodecanoate		C17H34O2	270.45070	3-methylbutyl dodecanoate	CCCCCCCCCCCC(=O)OCCC(C)C	FVKRIDSRWFEQME-UHFFFAOYSA-N	InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h16H,4-15H2,1-3H3	isoamyl laurate	isopentyl laurate		chebi:87659		pmid	17625272;	;formula	C17H34O2;	;reaxys	6858295
chebi:60634		chebi:60715		lefradafiban		(3S,5S)-5-[(4'-methoxycarbonylamidino-4-biphenylyl)-oxymethyl]-3-[(methoxycarbonyl)methyl]-2-pyrrolidinone	COC(=O)C[C@@H]1C[C@@H](COc2ccc(cc2)-c2ccc(cc2)C(=N)NC(=O)OC)NC1=O	lefradafiban	C23H25N3O6	PGCFXITVMNNKON-ROUUACIJSA-N	lefradafibanum	FP-007SE	3-pyrrolidineacetic acid, 5-[[[4'-[imino[(methoxycarbonyl) amino]methyl] [1,1'-biphenyl]-4-yl]oxy]methyl]-2-oxo-,methyl ester, (3S-trans)	methyl {(3S,5S)-5-[({4'-[N-(methoxycarbonyl)carbamimidoyl]biphenyl-4-yl}oxy)methyl]-2-oxopyrrolidin-3-yl}acetate	methyl {(3S,5S)-5-[({4'-[N-(methoxycarbonyl)carbamimidoyl]([1,1'-biphenyl]-4-yl)}oxy)methyl]-2-oxopyrrolidin-3-yl}acetate	InChI=1S/C23H25N3O6/c1-30-20(27)12-17-11-18(25-22(17)28)13-32-19-9-7-15(8-10-19)14-3-5-16(6-4-14)21(24)26-23(29)31-2/h3-10,17-18H,11-13H2,1-2H3,(H,25,28)(H2,24,26,29)/t17-,18-/m0/s1	439.46110		chebi:25248	chebi:74223		cas	149503-79-7;	;reaxys	14535302;	;formula	C23H25N3O6;	;pmid	11102255	10886122	10566070	21081137	9286940	11250974
chebi:75354				(11Z)-octadecenoyl-CoA		HEJOXXLSCAQQGQ-SAIINBSPSA-N	InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9-/t28-,32-,33-,34+,38-/m1/s1	cis-vaccenoyl CoA	1031.98000	11cis-octadecenoyl-coenzyme A	(11Z)-octadecenoyl-coenzyme A	11cis-octadecenoyl-CoA	C39H68N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11Z)-octadec-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	cis-vaccenoyl coenzyme A	CCCCCC\\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:33184	chebi:51006		hmdb	HMDB06521;	;formula	C39H68N7O17P3S;	;lipid_maps_instance	LMFA07050003
chebi:18417		chebi:11020	chebi:18713	chebi:360		(RS)-coclaurine		285.33770	Coclaurine	InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3	COc1cc2CCNC(Cc3ccc(O)cc3)c2cc1O	LVVKXRQZSRUVPY-UHFFFAOYSA-N	6-Methoxy-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline	1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol	C17H19NO3	(R,S)-Coclaurine				cas	486-39-5;	;kegg	C06348;	;formula	C17H19NO3
chebi:79207				1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine		CCCCCCCCCCCCCCCC\\C=C/OC[C@H](COP(O)(=O)OCCN)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,35,38,42H,3-10,12,14-16,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-,24-22-,30-28-,38-35-/t42-/m1/s1	PE(P-18:0/20:4(5Z,8Z,11Z,14Z))	1-(1Z-octadecenyl)-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine	PE(P-18:0/20:4)	752.05570	C43H78NO7P	1-(1Z-octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine	(17Z,21R)-27-amino-24-hydroxy-24-oxido-19,23,25-trioxa-24lambda(5)-phosphaheptacos-17-en-21-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	URPXXNCTXCOATD-FXMFQVEGSA-N		chebi:17476		hmdb	HMDB05779;	;formula	C43H78NO7P;	;lipid_maps_instance	LMGP02030003
chebi:74987				Man-1-2-Ins-1-P-Cer B/B'(1-)		C16H27NO16PR2	MIPC-B/B'(1-)	OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O	mannose-inositol-P-ceramide B/B'(1-)		chebi:64997		formula	C16H27NO16PR2
chebi:32663				tamoxifen N-beta-D-glucosiduronic acid		tamoxifen N-glucuronide	CC\\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCC[N+](C)(C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1	N-(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)-N,N-dimethyl-beta-D-glucopyranuronosylaminium	InChI=1S/C32H37NO7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)39-20-19-33(2,3)31-29(36)27(34)28(35)30(40-31)32(37)38/h5-18,27-31,34-36H,4,19-20H2,1-3H3/p+1/b26-25-/t27-,28-,29+,30-,31+/m0/s1	UKFQQYJAYUAYES-DTMHFWPESA-O	548.64666	C32H38NO7		chebi:15341		formula	C32H38NO7
chebi:116399				5-bromo-N-[[(4-methyl-2-pyridinyl)amino]-sulfanylidenemethyl]-3-pyridinecarboxamide		InChI=1S/C13H11BrN4OS/c1-8-2-3-16-11(4-8)17-13(20)18-12(19)9-5-10(14)7-15-6-9/h2-7H,1H3,(H2,16,17,18,19,20)	351.223	WTRBQKRLGVMELH-UHFFFAOYSA-N	C13H11BrN4OS	CC1=CC(=NC=C1)NC(=S)NC(=O)C2=CC(=CN=C2)Br		chebi:25529		lincs	LSM-27853;	;formula	C13H11BrN4OS
chebi:92362				5-nitro-2-phenyl-1,2-benzothiazol-3-one		C1=CC=C(C=C1)N2C(=O)C3=C(S2)C=CC(=C3)[N+](=O)[O-]	InChI=1S/C13H8N2O3S/c16-13-11-8-10(15(17)18)6-7-12(11)19-14(13)9-4-2-1-3-5-9/h1-8H	C13H8N2O3S	272.281	MKTFTTAOICEELK-UHFFFAOYSA-N				lincs	LSM-2445;	;formula	C13H8N2O3S
chebi:111367				6-nitro-3-phenyl-1H-benzimidazole-2-thione		InChI=1S/C13H9N3O2S/c17-16(18)10-6-7-12-11(8-10)14-13(19)15(12)9-4-2-1-3-5-9/h1-8H,(H,14,19)	AIHFDVZZSAZCQP-UHFFFAOYSA-N	C1=CC=C(C=C1)N2C3=C(C=C(C=C3)[N+](=O)[O-])NC2=S	C13H9N3O2S	271.296				lincs	LSM-22823;	;formula	C13H9N3O2S
chebi:115013				1-(1-naphthalenyl)-3-[3-(1-pyrrolidinyl)propyl]urea		InChI=1S/C18H23N3O/c22-18(19-11-6-14-21-12-3-4-13-21)20-17-10-5-8-15-7-1-2-9-16(15)17/h1-2,5,7-10H,3-4,6,11-14H2,(H2,19,20,22)	MHJAJFKAOWXGFR-UHFFFAOYSA-N	297.395	C18H23N3O	C1CCN(C1)CCCNC(=O)NC2=CC=CC3=CC=CC=C32				lincs	LSM-26475;	;formula	C18H23N3O
chebi:43353				2'-deoxy-5-methylisocytidylic acid		InChI=1S/C10H16N3O7P/c1-5-3-13(10(11)12-9(5)15)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1	C10H16N3O7P	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])c(c(=O)nc1N([H])[H])C([H])([H])[H]	N1-[2-DEOXY-RIBOFURANOSYL]-[2-AMINO-5-METHYL-4-OXO-4H-PYRIMIDINE]-5'-MONOPHOSPHATE	2-amino-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-methylpyrimidin-4(1H)-one	321.22382	LBQNUQWNLDITAW-XLPZGREQSA-N		chebi:36995		pdbechem	IMC;	;formula	C10H16N3O7P
chebi:31007				octafluorocyclobutane		octafluorocyclobutane	E946	BCCOBQSFUDVTJQ-UHFFFAOYSA-N	InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10	E-946	C4F8	1,1,2,2,3,3,4,4-octafluorocyclobutane	Freon C 318	Freon C-318	200.03003	E 946	Freon 318	perfluorocyclobutane	FC1(F)C(F)(F)C(F)(F)C1(F)F				wikipedia	Octafluorocyclobutane;	;beilstein	1909266;	;hmdb	HMDB31292;	;formula	C4F8;	;gmelin	131113;	;cas	115-25-3;	;pmid	806278	4729778;	;reaxys	1909266
chebi:109817				2-thiophenecarboxylic acid [3-(3,5-dimethylphenoxy)-4-oxo-1-benzopyran-7-yl] ester		392.426	BBHGOGWYKOOQFU-UHFFFAOYSA-N	InChI=1S/C22H16O5S/c1-13-8-14(2)10-16(9-13)26-19-12-25-18-11-15(5-6-17(18)21(19)23)27-22(24)20-4-3-7-28-20/h3-12H,1-2H3	CC1=CC(=CC(=C1)OC2=COC3=C(C2=O)C=CC(=C3)OC(=O)C4=CC=CS4)C	C22H16O5S				lincs	LSM-21245;	;formula	C22H16O5S
chebi:72797				kanamycin X		6'-deamino-6'-hydroxykanamycin A	N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O	OHNBRQGGOHMIAP-NOAMYHISSA-N	C18H35N3O12	485.48340	InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1	(1S,2R,3R,4S,6R)-4,6-diamino-3-(alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside				pmid	21983602;	;formula	C18H35N3O12;	;metacyc	CPD-4824
chebi:75719				cuevaene A(1-)		(2E,4Z,6E)-7-(8-hydroxy-1,2,3,4-tetrahydrodibenzo[b,d]furan-1-yl)-4-methoxy-6-methylhepta-2,4,6-trienoate	COC(\\C=C\\C([O-])=O)=C/C(C)=C/C1CCCc2oc3ccc(O)cc3c12	InChI=1S/C21H22O5/c1-13(11-16(25-2)7-9-20(23)24)10-14-4-3-5-19-21(14)17-12-15(22)6-8-18(17)26-19/h6-12,14,22H,3-5H2,1-2H3,(H,23,24)/p-1/b9-7+,13-10+,16-11-	C21H21O5	353.38840	LWPQRRAIIWETLD-LUGDWHTQSA-M		chebi:35757		pmid	23652605	23824670;	;formula	C21H21O5
chebi:125868				1-(4-fluorophenyl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		InChI=1S/C32H36F4N4O4/c1-20-16-40(21(2)19-41)30(42)15-23-14-27(38-31(43)37-26-10-8-25(33)9-11-26)12-13-28(23)44-29(20)18-39(3)17-22-4-6-24(7-5-22)32(34,35)36/h4-14,20-21,29,41H,15-19H2,1-3H3,(H2,37,38,43)/t20-,21+,29+/m1/s1	RAWKXIVYXKZPFJ-CGQTXMLISA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	C32H36F4N4O4	616.647				lincs	LSM-37435;	;formula	C32H36F4N4O4
chebi:44898		chebi:38255	chebi:44895		pheophytin a		PHEOPHYTIN A	CQIKWXUXPNUNDV-RCBXBCQGSA-N	C55H74N4O5	Phaeophytin-a	phaeophytin a	871.20002	methyl (3S,4S,21R)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-9-vinylphorbine-21-carboxylate	pheophytin a	CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C	InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1		chebi:8108		cas	603-17-8;	;pdbechem	PHO;	;kegg	C05797;	;formula	871.20002	C55H74N4O5;	;gmelin	414770	665838;	;beilstein	79531	1208782	6889741;	;come	MOL000163
chebi:108025				3-[(4-chlorophenyl)thio]-1-[4-(4-hydroxyphenyl)-1-piperazinyl]-1-propanone		InChI=1S/C19H21ClN2O2S/c20-15-1-7-18(8-2-15)25-14-9-19(24)22-12-10-21(11-13-22)16-3-5-17(23)6-4-16/h1-8,23H,9-14H2	NWFKXYYFNGXVMP-UHFFFAOYSA-N	C1CN(CCN1C2=CC=C(C=C2)O)C(=O)CCSC3=CC=C(C=C3)Cl	C19H21ClN2O2S	376.902				lincs	LSM-19402;	;formula	C19H21ClN2O2S
chebi:128218				LSM-39773		BOAKHLQELDSFEV-QKNQBKEWSA-N	377.437	InChI=1S/C22H23N3O3/c1-2-3-15-4-6-16(7-5-15)21-18-12-24(13-20(27)25(18)19(21)14-26)22(28)17-8-10-23-11-9-17/h2-11,18-19,21,26H,12-14H2,1H3/t18-,19+,21+/m0/s1	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4	C22H23N3O3				lincs	LSM-39773;	;formula	C22H23N3O3
chebi:34647				Clindamycin palmitate hydrochloride		C34H63ClN2O6S.HCl	Clindamycin palmitate hydrochloride				cas	25507-04-4;	;kegg	D01990;	;formula	C34H63ClN2O6S.HCl
chebi:29256		chebi:8766	chebi:26969	chebi:13696	chebi:13443	chebi:9556	chebi:17366		thiol		Mercaptan	RSH	thiols	S[*]	Thiol	a thiol	33.07300	mercaptans	Merkaptan	HSR				wikipedia	Thiol;	;kegg	C00145;	;formula	HSR
chebi:98201				[(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-piperidin-1-ylmethanone		CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC=C4F)C(=O)N5CCCCC5	LDKZHRSADHZSDU-GAZSAWIUSA-N	InChI=1S/C31H36FN3O3S/c1-31(2,3)39(38)35-20-23-19-26(30(37)34-15-7-4-8-16-34)33-29(28(23)27(35)14-17-36)22-11-9-10-21(18-22)24-12-5-6-13-25(24)32/h5-6,9-13,18-19,27,36H,4,7-8,14-17,20H2,1-3H3/t27-,39-/m1/s1	549.701	C31H36FN3O3S				lincs	LSM-9580;	;formula	C31H36FN3O3S
chebi:124861				1-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		InChI=1S/C27H39N5O5/c1-16-12-32(17(2)15-33)25(34)11-21-10-22(28-27(35)29-26-18(3)30-37-19(26)4)8-9-23(21)36-24(16)14-31(5)13-20-6-7-20/h8-10,16-17,20,24,33H,6-7,11-15H2,1-5H3,(H2,28,29,35)/t16-,17+,24-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO	C27H39N5O5	RRKRQZMEMKUNGW-XVTZWQNCSA-N	513.630		chebi:35618		lincs	LSM-36303;	;formula	C27H39N5O5
chebi:2627				ambenonium		Ambenonum	Ambenonium Base	InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2	Ambenonium	OMHBPUNFVFNHJK-UHFFFAOYSA-P	2,2'-[(1,2-dioxoethane-1,2-diyl)diimino]bis[N-(2-chlorobenzyl)-N,N-diethylethanaminium]	537.56500	CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl	C28H42Cl2N4O2		chebi:35267		wikipedia	Ambenonium;	;beilstein	4168740;	;kegg	C07773;	;formula	C28H42Cl2N4O2;	;cas	7648-98-8;	;drugbank	DB01122
chebi:108302				4-(phenylmethyl)-3-(5-propyl-3-thiophenyl)-1H-1,2,4-triazole-5-thione		315.459	MEAZJYZPOWUZGB-UHFFFAOYSA-N	C16H17N3S2	InChI=1S/C16H17N3S2/c1-2-6-14-9-13(11-21-14)15-17-18-16(20)19(15)10-12-7-4-3-5-8-12/h3-5,7-9,11H,2,6,10H2,1H3,(H,18,20)	CCCC1=CC(=CS1)C2=NNC(=S)N2CC3=CC=CC=C3				lincs	LSM-19679;	;formula	C16H17N3S2
chebi:55504				carbacephem		carbacephalosporins	carbacephems	238.23990	[H][C@]12CCC(C)=C(N1C(=O)[C@@]2([H])NC(C)=O)C(O)=O	carbacephalosporin	C9H8N2O4R2		chebi:27933		pmid	9257735;	;formula	C9H8N2O4R2
chebi:130314				LSM-41863		KBGVHZBKJITMSF-HUDOHWAWSA-N	C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C)OC	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21-,22+,23-/m0/s1	473.563		chebi:24995		lincs	LSM-41863;	;formula	C25H35N3O6
chebi:72364				phosphatidylethanolamine 44:2-OH		C49H94NO9P	PE 44:2-OH	phosphatidylethanolamine(44:2-OH)	PE(44:2-OH)	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	872.2506		chebi:64612		formula	C49H94NO9P
chebi:111435				8-(4-hydroxy-3-methoxyphenyl)-6-(4-methylphenyl)-3,4a,7a,8-tetrahydropyrrolo[2,3]thiopyrano[4,5-b]thiazole-2,5,7-trione		CC1=CC=C(C=C1)N2C(=O)C3C(C4=C(NC(=O)S4)SC3C2=O)C5=CC(=C(C=C5)O)OC	InChI=1S/C22H18N2O5S2/c1-10-3-6-12(7-4-10)24-20(26)16-15(11-5-8-13(25)14(9-11)29-2)17-19(23-22(28)31-17)30-18(16)21(24)27/h3-9,15-16,18,25H,1-2H3,(H,23,28)	C22H18N2O5S2	LQRXVRDYPFEJOP-UHFFFAOYSA-N	454.522				lincs	LSM-22891;	;formula	C22H18N2O5S2
chebi:83178				trans-(1S,2R)-sedaxane		N-{2-[(1S,2R)-1,1'-bi(cyclopropyl)-2-yl]phenyl}-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide	XQJQCBDIXRIYRP-STQMWFEESA-N	C18H19F2N3O	331.35980	InChI=1S/C18H19F2N3O/c1-23-9-14(16(22-23)17(19)20)18(24)21-15-5-3-2-4-11(15)13-8-12(13)10-6-7-10/h2-5,9-10,12-13,17H,6-8H2,1H3,(H,21,24)/t12-,13-/m0/s1	Cn1cc(C(=O)Nc2ccccc2[C@@H]2C[C@H]2C2CC2)c(n1)C(F)F		chebi:83174		reaxys	11332681;	;formula	C18H19F2N3O
chebi:36391				3,3'-dimethoxy-cis-stilbene-4,4'-diol		2,2'-dimethoxy-4,4'-[(1Z)-ethene-1,2-diyl]diphenol	InChI=1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3/b4-3-	272.29584	4,4'-(Z)-ethene-1,2-diylbis(2-methoxyphenol)	C16H16O4	KQPXJFAYGYIGRU-ARJAWSKDSA-N	COc1cc(ccc1O)\\C=C/c1ccc(O)c(OC)c1		chebi:17501		beilstein	9922767;	;formula	C16H16O4
chebi:34851				Miltirone		Miltirone	282.377	FEFAIBOZOKSLJR-UHFFFAOYSA-N	C19H22O2	InChI=1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h7-8,10-11H,5-6,9H2,1-4H3	CC(C)C1=Cc2ccc3c(CCCC3(C)C)c2C(=O)C1=O				cas	27210-57-7;	;kegg	C13715;	;formula	C19H22O2
chebi:6565				Lunamarine		Lunamarine	GOMVNCXQVLUIGA-UHFFFAOYSA-N	InChI=1S/C18H15NO4/c1-19-14(11-3-6-17-18(7-11)23-10-22-17)9-16(20)13-5-4-12(21-2)8-15(13)19/h3-9H,10H2,1-2H3	309.317	C18H15NO4	COc1ccc2c(c1)n(C)c(cc2=O)-c1ccc2OCOc2c1				cas	483-52-3;	;kegg	C10713;	;knapsack	C00002182;	;formula	C18H15NO4
chebi:123958				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C30H43N3O5	525.681	InChI=1S/C30H43N3O5/c1-21-19-33(22(2)20-34)30(36)26-17-25(32-29(35)16-24-11-6-5-7-12-24)13-14-27(26)38-23(3)10-8-9-15-37-28(21)18-31-4/h5-7,11-14,17,21-23,28,31,34H,8-10,15-16,18-20H2,1-4H3,(H,32,35)/t21-,22+,23-,28+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CNC	GZRWXBHQPNTACC-KRHPZPPWSA-N		chebi:24995		lincs	LSM-35400;	;formula	C30H43N3O5
chebi:88387				PI(16:0/20:2(11Z,14Z))		1-Hexadecanoyl-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(16:0/20:2)	863.108	PIno(16:0/20:2w6)	[(2R)-3-(hexadecanoyloxy)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	PIno(16:0/20:2n6)	PI(16:0/20:2n6)	C45H83O13P	UJENRFPZRNBKKL-UWKRNJIGSA-N	Phosphatidylinositol(36:2)	PI(36:2)	Phosphatidylinositol(16:0/20:2w6)	PI(16:0/20:2)	PI(16:0/20:2w6)	Phosphatidylinositol(16:0/20:2)	Phosphatidylinositol(16:0/20:2n6)	1-Palmitoyl-2-eicosadienoyl-sn-glycero-3-phosphoinositol	InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,37,40-45,48-52H,3-10,12,14-16,19-36H2,1-2H3,(H,53,54)/b13-11-,18-17-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	PIno(36:2)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09786;	;metacyc	Phosphatidylinositols;	;formula	C45H83O13P;	;pmid	20671299
chebi:125270				LSM-36740		DDKYFPOWKUAQCP-DIRMGEEDSA-N	CCOC(=O)[C@H]1CC=CC[C@@H](C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC)CO)OC(=O)NC3=CC=C(C=C3)Br)OC1=O)C(=O)OCC	C28H34BrNO13	672.473	InChI=1S/C28H34BrNO13/c1-4-38-23(32)17-8-6-7-9-18(24(33)39-5-2)26(35)42-22-21(41-25(17)34)20(19(14-31)40-27(22)37-3)43-28(36)30-16-12-10-15(29)11-13-16/h6-7,10-13,17-22,27,31H,4-5,8-9,14H2,1-3H3,(H,30,36)/t17-,18-,19-,20-,21+,22-,27+/m1/s1				lincs	LSM-36740;	;formula	C28H34BrNO13
chebi:34301				2-Oxodecanoic acid		186.249	2-Oxodecanoate	2-Oxodecanoic acid	JBFDBSZCFDASAE-UHFFFAOYSA-N	InChI=1S/C10H18O3/c1-2-3-4-5-6-7-8-9(11)10(12)13/h2-8H2,1H3,(H,12,13)	C10H18O3	CCCCCCCCC(=O)C(O)=O		chebi:25754		kegg	C13945;	;formula	C10H18O3
chebi:82454				Dimethyl hydrogen phosphite		110.04890	COP(=O)OC	HZCDANOFLILNSA-UHFFFAOYSA-N	C2H7O3P	InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3				cas	868-85-9;	;kegg	C19406;	;formula	C2H7O3P
chebi:130027				1-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		CUCZIJHOBJDKMN-YVHKJVDXSA-N	440.536	InChI=1S/C24H32N4O4/c1-16-13-28(17(2)15-29)23(30)20-12-19(10-11-21(20)32-22(16)14-27(3)4)26-24(31)25-18-8-6-5-7-9-18/h5-12,16-17,22,29H,13-15H2,1-4H3,(H2,25,26,31)/t16-,17-,22+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)C)[C@H](C)CO	C24H32N4O4				lincs	LSM-41578;	;formula	C24H32N4O4
chebi:108128				5-(3-fluorophenoxy)-8-nitroisoquinoline		C15H9FN2O3	C1=CC(=CC(=C1)F)OC2=C3C=CN=CC3=C(C=C2)[N+](=O)[O-]	UBIKCGCGHYJMJW-UHFFFAOYSA-N	InChI=1S/C15H9FN2O3/c16-10-2-1-3-11(8-10)21-15-5-4-14(18(19)20)13-9-17-7-6-12(13)15/h1-9H	284.243		chebi:35618		lincs	LSM-19505;	;formula	C15H9FN2O3
chebi:62946				ammonium sulfate		diazanium sulfate	[NH4+].[NH4+].[O-]S([O-])(=O)=O	H8N2O4S	sulfuric acid, diammonium salt	sulfuric acid ammonium salt (1:2)	ammonium sulphate	(NH4)2SO4	132.14000	InChI=1S/2H3N.H2O4S/c;;1-5(2,3)4/h2*1H3;(H2,1,2,3,4)	diammonium sulfate	mascagnite	BFNBIHQBYMNNAN-UHFFFAOYSA-N	ammonium sulfate (2:1)				wikipedia	Ammonium_sulfate;	;kegg	D08853;	;formula	H8N2O4S;	;cas	7783-20-2;	;reaxys	11343144;	;pmid	20556652;	;metacyc	NH42SO4
chebi:98380				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=C5F	556.605	C28H29FN2O7S	InChI=1S/C28H29FN2O7S/c1-36-19-6-4-7-21(12-19)39(34,35)31-18-9-10-25-22(11-18)23-13-20(37-26(16-32)28(23)38-25)14-27(33)30-15-17-5-2-3-8-24(17)29/h2-12,20,23,26,28,31-32H,13-16H2,1H3,(H,30,33)/t20-,23-,26-,28+/m1/s1	UQAGOAYYXRCKNS-GUSOMZPTSA-N		chebi:35358		lincs	LSM-9759;	;formula	C28H29FN2O7S
chebi:61409		chebi:23787		dihydroxyphenylacetic acid		dihydroxyphenylacetic acids		chebi:35972		formula	
chebi:24401				glycosinolate		glycosinolate	glycosinolates				formula	
chebi:9973				vibriobactin		705.71110	(4S,5R)-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-N-[3-({[(4R,5S)-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)propyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide	vibriobactin	LLMKLMMXMOTPRU-YOAXHERRSA-N	InChI=1S/C35H39N5O11/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48)/t18-,19+,26+,27-/m0/s1	C35H39N5O11	[H][C@]1(N=C(O[C@H]1C)c1cccc(O)c1O)C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@@]1([H])N=C(O[C@@H]1C)c1cccc(O)c1O		chebi:37622		cas	88217-23-6;	;kegg	C06769;	;metacyc	CPD-2002;	;formula	C35H39N5O11;	;pmid	6706943
chebi:24533				heterodetic cyclic peptide		peptide cyclique heterodetique	peptido ciclico heterodetico	heterodetic cyclic peptides	heterodetic cyclic peptide		chebi:23449		
chebi:102438				2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-[[oxo-[(phenylmethyl)amino]methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N,N-dimethylacetamide		CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NCC4=CC=CC=C4)CC(=O)N(C)C	480.557	IOGMTQBPALZMTJ-KJXAQDMKSA-N	C26H32N4O5	InChI=1S/C26H32N4O5/c1-29(2)24(31)14-19-10-11-21-23(35-19)16-34-22-12-9-18(13-20(22)25(32)30(21)3)28-26(33)27-15-17-7-5-4-6-8-17/h4-9,12-13,19,21,23H,10-11,14-16H2,1-3H3,(H2,27,28,33)/t19-,21-,23-/m1/s1		chebi:35618		lincs	LSM-13789;	;formula	C26H32N4O5
chebi:84289				tetratetracontane		C44H90	InChI=1S/C44H90/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3	KMXFZRSJMDYPPG-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	619.18540		chebi:83563		cas	7098-22-8;	;reaxys	1804576;	;formula	C44H90
chebi:68662				S-ethylhomocysteine		2-amino-4-(ethylsulfanyl)butanoic acid	GGLZPLKKBSSKCX-UHFFFAOYSA-N	S-ethylhomocysteine	ethionine	C6H13NO2S	CCSCCC(N)C(O)=O	163.23800	InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)		chebi:16385	chebi:83925		cas	67-21-0;	;pmid	23867992	6030278	6744518;	;formula	C6H13NO2S;	;reaxys	1722529
chebi:108679				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		InChI=1S/C25H33N3O4/c1-17-15-28(18(2)16-29)25(31)13-20-12-21(9-10-22(20)32-23(17)14-26-3)27-24(30)11-19-7-5-4-6-8-19/h4-10,12,17-18,23,26,29H,11,13-16H2,1-3H3,(H,27,30)/t17-,18-,23+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CNC)[C@@H](C)CO	439.548	RIHRPLOFFJCHJI-IUKKYPGJSA-N	C25H33N3O4		chebi:22160		lincs	LSM-20078;	;formula	C25H33N3O4
chebi:96852				(8S,9R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	C23H33Cl2N5O3	498.447	InChI=1S/C23H33Cl2N5O3/c1-16-11-29(17(2)14-31)23(32)5-4-8-30-19(10-26-27-30)15-33-22(16)13-28(3)12-18-6-7-20(24)21(25)9-18/h6-7,9-10,16-17,22,31H,4-5,8,11-15H2,1-3H3/t16-,17-,22-/m0/s1	FSJQCDSATLDVBC-HOIFWPIMSA-N		chebi:24995		lincs	LSM-8231;	;formula	C23H33Cl2N5O3
chebi:46400				(3S,4R)-3-hydroxy-2-oxopiperidin-4-yl beta-D-xylopyranoside		263.24452	C10H17NO7	[H]O[C@]1([H])C(=O)N([H])C([H])([H])C([H])([H])[C@@]1([H])O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]	3-HYDROXY-4-(3,4,5-TRIHYDROXY-TETRAHYDRO-PYRAN-2-YLOXY)-PIPERIDIN-2-ONE	InChI=1S/C10H17NO7/c12-4-3-17-10(8(15)6(4)13)18-5-1-2-11-9(16)7(5)14/h4-8,10,12-15H,1-3H2,(H,11,16)/t4-,5-,6+,7+,8-,10+/m1/s1	(3S,4R)-3-hydroxy-2-oxopiperidin-4-yl beta-D-xylopyranoside	BHZMHPRIYUPDCT-BQWZOORQSA-N		chebi:27926		pdbechem	XIL;	;formula	C10H17NO7
chebi:106568				2-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C27H36N4O6	512.599	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CC=CC=N3	PYPDZGGBRRHRLK-GLDPYIMESA-N	InChI=1S/C27H36N4O6/c1-18-14-31(26(33)13-20-8-6-7-11-28-20)19(2)16-37-23-12-21(29-25(32)17-35-4)9-10-22(23)27(34)30(3)15-24(18)36-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,29,32)/t18-,19+,24-/m0/s1		chebi:24995		lincs	LSM-17926;	;formula	C27H36N4O6
chebi:90093				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-[alpha-Neu5Ac-(2->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-[alpha-Neup5Ac-(2->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	O([C@H]1[C@H]([C@@H]([C@H](O)[C@@H](O1)C)O)O)[C@H]2[C@@H]([C@H]([C@H](O[C@@H]3[C@H]([C@H](O[C@@H]4[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]4O)O)CO)O[C@@H]([C@@H]3O)CO)O)O[C@@H]2CO[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C(O)=O)NC(C)=O)O[C@@H]6O[C@@H]([C@H](O)[C@@H]([C@H]6O)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C(O)=O)CO	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-[alpha-N-acetylneuraminosyl-(2->6)-N-acetyl-beta-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine	C73H123N4O43R	1744.762		chebi:36542		formula	C73H123N4O43R
chebi:68513				3,4-dihydroxy-4-methylhexadecanoic acid		NACNPFXTZNCJJY-UHFFFAOYSA-N	C17H34O4	2,5-dideoxy-4-C-dodecylpentonic acid	302.44950	3,4-dihydroxy-4-methylpalmitic acid	CCCCCCCCCCCCC(C)(O)C(O)CC(O)=O	InChI=1S/C17H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-17(2,21)15(18)14-16(19)20/h15,18,21H,3-14H2,1-2H3,(H,19,20)		chebi:15904	chebi:35819	chebi:35972	chebi:59845		formula	C17H34O4
chebi:34185				19(S)-HETE		(19S)-Hydroxyicosatetraenoic acid	19(S)-hydroxyeicosa-5(Z),8(Z),11(Z),14(Z)-tetraenoic acid	(5Z,8Z,11Z,14Z)-(19S)-19-hydroxyeicosa-5,8,11,14-tetraenoic acid	C20H32O3	(19S,5Z,8Z,11Z,14Z)-19-hydroxy-5,8,11,14-eicosatetraenoic acid	(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoic acid	(19S)-Hydroxyeicosatetraenoic acid	320.46628	InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10-/t19-/m0/s1	19(S)-HETE	19(S)-hydroxy-all-cis-5,8,11,14-eicosatetraenoic acid	(19S)-Hydroxy arachidonic acid	C[C@H](O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O	XFUXZHQUWPFWPR-DZBJBCEBSA-N	(5Z,8Z,11Z,14Z,19S)-19-hydroxyeicosa-5,8,11,14-tetraenoic acid		chebi:36275		cas	79551-85-2;	;kegg	C14749;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03060074;	;beilstein	3059697;	;reaxys	9580694;	;pmid	2837181	10836982
chebi:28153		chebi:5344	chebi:24238	chebi:14306		gibberellin A2 O-beta-D-glucoside		2beta-(beta-D-glucopyranosyloxy)-8alpha-hydroxy-1beta,8-dimethyl-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid	WTKQZMGIUAMURO-VKFLIQGRSA-N	C25H36O11	InChI=1S/C25H36O11/c1-22(33)9-24-7-10(22)3-4-12(24)25-6-5-13(23(2,21(32)36-25)18(25)14(24)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h10-18,20,26-29,33H,3-9H2,1-2H3,(H,30,31)/t10-,11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23-,24-,25-/m1/s1	512.54670	[H][C@@]12CC[C@]3([H])[C@@](C1)(C[C@@]2(C)O)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@H](CC[C@@]31OC2=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	(1R,2R,5R,6R,8R,9S,10R,11S,12S)-12-(beta-D-glucopyranosyloxy)-6-hydroxy-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid		chebi:22798		formula	C25H36O11
chebi:130577				(6S,7S,8S)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		CC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=NC=C5	C26H25N3O3	LURUAEVVSCDZBN-OYRHQHFDSA-N	427.496	InChI=1S/C26H25N3O3/c1-17-4-2-3-5-21(17)18-6-8-19(9-7-18)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)20-10-12-27-13-11-20/h2-13,22-23,25,30H,14-16H2,1H3/t22-,23-,25+/m1/s1				lincs	LSM-42126;	;formula	C26H25N3O3
chebi:131516				(1S,2R)-tranylcypromine hydrochloride		C9H12ClN	trans-2-phenylcyclopropan-1-amine hydrochloride	(-)-tranylcypromine hydrochloride	InChI=1S/C9H11N.ClH/c10-9-6-8(9)7-4-2-1-3-5-7;/h1-5,8-9H,6,10H2;1H/t8-,9+;/m1./s1	L-tranylcypromine hydrochloride	[C@@H]1(C2=CC=CC=C2)[C@@H](N)C1.Cl	169.652	(1S,2R)-2-phenylcyclopropan-1-aminium chloride	ZPEFMSTTZXJOTM-RJUBDTSPSA-N	(1S,2R)-2-phenylcyclopropan-1-amine hydrochloride				formula	C9H12ClN
chebi:32389				all-cis-octadeca-6,9,12,15-tetraenoic acid		InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-	6,9,12,15-Octadecatetraenoic acid	stearidonic acid	(6Z,9Z,12Z,15Z)-Octadecatetraenoic acid	SDA	JIWBIWFOSCKQMA-LTKCOYKYSA-N	(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O	276.41370	C18H28O2		chebi:15904	chebi:25681	chebi:37810		wikipedia	Stearidonic_acid;	;kegg	C16300;	;formula	C18H28O2;	;lipid_maps_instance	LMFA01030357;	;cas	20290-75-9;	;patent	CA2827585	KR20130045846;	;metacyc	CPD-12653;	;knapsack	C00000405;	;reaxys	1712973;	;beilstein	1712973;	;hmdb	HMDB06547;	;pmid	23932357	24553695
chebi:132324				20-HETrE		InChI=1S/C20H34O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6,10,12,21H,2,5,7-9,11,13-19H2,(H,22,23)/b3-1-,6-4-,12-10-	322.483	C20H34O3	20-hydroxy-(5Z,8Z,11Z)-eicosatrienoic acid	(5Z,8Z,11Z)-20-hydroxyicosatrienoic acid	C(CCC(O)=O)/C=C\\C/C=C\\C/C=C\\CCCCCCCCO	20-hydroxy-(5Z,8Z,11Z)-icosatrienoic acid	(5Z,8Z,11Z)-20-hydroxyeicosatrienoic acid	LPMWIQNZVQKTBR-DYRGNDFMSA-N		chebi:72793	chebi:10615		pmid	18577768;	;formula	C20H34O3
chebi:81491				2'-Hydroxyferulic acid		C9H9O3	165.16600	COc1cc(\\C=C\\[*])c(O)cc1O				kegg	C18087;	;formula	C9H9O3
chebi:107519				N-(1,3-benzodioxol-5-yl)-6-chloro-2-(2-pyridinyl)-3-imidazo[1,2-a]pyridinamine		C19H13ClN4O2	C1OC2=C(O1)C=C(C=C2)NC3=C(N=C4N3C=C(C=C4)Cl)C5=CC=CC=N5	RZZMLQUIUHVURI-UHFFFAOYSA-N	364.786	InChI=1S/C19H13ClN4O2/c20-12-4-7-17-23-18(14-3-1-2-8-21-14)19(24(17)10-12)22-13-5-6-15-16(9-13)26-11-25-15/h1-10,22H,11H2				lincs	LSM-18875;	;formula	C19H13ClN4O2
chebi:93329				2-(5-butoxy-1-oxo-2-isoquinolinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide		CCCCOC1=CC=CC2=C1C=CN(C2=O)CC(=O)NC3=CC4=C(C=C3)OCCO4	408.448	InChI=1S/C23H24N2O5/c1-2-3-11-28-19-6-4-5-18-17(19)9-10-25(23(18)27)15-22(26)24-16-7-8-20-21(14-16)30-13-12-29-20/h4-10,14H,2-3,11-13,15H2,1H3,(H,24,26)	C23H24N2O5	TWUUAAGXROMAKI-UHFFFAOYSA-N				lincs	LSM-3690;	;formula	C23H24N2O5
chebi:120715				4-(4-phenylmethoxyphenyl)-3-buten-2-one oxime		267.323	HDPQZESPJMVAAH-UHFFFAOYSA-N	CC(=NO)C=CC1=CC=C(C=C1)OCC2=CC=CC=C2	InChI=1S/C17H17NO2/c1-14(18-19)7-8-15-9-11-17(12-10-15)20-13-16-5-3-2-4-6-16/h2-12,19H,13H2,1H3	C17H17NO2		chebi:35618		lincs	LSM-32157;	;formula	C17H17NO2
chebi:115259				N-[(4R,7S,8R)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C	CNOFTFCPQVHJBJ-CEYNDMKZSA-N	C28H36FN3O5	513.602	InChI=1S/C28H36FN3O5/c1-6-9-26(33)30-20-12-13-24-22(14-20)27(34)31(4)16-25(36-5)18(2)15-32(19(3)17-37-24)28(35)21-10-7-8-11-23(21)29/h7-8,10-14,18-19,25H,6,9,15-17H2,1-5H3,(H,30,33)/t18-,19+,25-/m0/s1		chebi:24995		lincs	LSM-26716;	;formula	C28H36FN3O5
chebi:77387				2,3-dihexanoyl-sn-glycerol		2,3-dicaproin	(2R)-3-hydroxypropane-1,2-diyl dihexanoate	2,3-dihexanoyl-sn-glycerol	DRUFTGMQJWWIOL-CYBMUJFWSA-N	2,3-dicaproyl-sn-glycerol	C15H28O5	InChI=1S/C15H28O5/c1-3-5-7-9-14(17)19-12-13(11-16)20-15(18)10-8-6-4-2/h13,16H,3-12H2,1-2H3/t13-/m1/s1	CCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC	DG 0:0/6:0/6:0	2,3-hexanoyl-sn-diglyceride	288.37980		chebi:75524	chebi:87656		reaxys	7856782;	;formula	C15H28O5
chebi:130338				1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		IIFWPLPYOKXIHM-BUEREQSYSA-N	InChI=1S/C30H34F3N3O5S/c1-19-5-7-22(8-6-19)23-9-14-28-26(15-23)41-27(20(2)16-36(21(3)18-37)42(28,39)40)17-35(4)29(38)34-25-12-10-24(11-13-25)30(31,32)33/h5-15,20-21,27,37H,16-18H2,1-4H3,(H,34,38)/t20-,21+,27+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	605.670	C30H34F3N3O5S				lincs	LSM-41887;	;formula	C30H34F3N3O5S
chebi:37438				1,4,7,10-tetrathiacyclododecane		C8H16S4	MULBAFLKPUVJKC-UHFFFAOYSA-N	C1CSCCSCCSCCS1	1,4,7,10-tetrathiacyclododecane	[12]aneS4	240.47664	InChI=1S/C8H16S4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2				beilstein	1680242;	;cas	25423-56-7;	;gmelin	3535;	;formula	C8H16S4
chebi:128193				1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-2-methoxyethanone		C21H29N3O4	AKVLHWMHTBRAST-INIZCTEOSA-N	InChI=1S/C21H29N3O4/c1-23-17-10-14(28-3)4-5-15(17)19-20(23)16(11-25)22-13-21(19)6-8-24(9-7-21)18(26)12-27-2/h4-5,10,16,22,25H,6-9,11-13H2,1-3H3/t16-/m0/s1	387.473	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CCN(CC4)C(=O)COC)CO				lincs	LSM-39748;	;formula	C21H29N3O4
chebi:29896				oxidoiodine(.)		142.90387	[O]I	oxidoiodine(.)	AFSVSXMRDKPOEW-UHFFFAOYSA-N	iodine monooxide	iodine monoxide	iodosyl	InChI=1S/IO/c1-2	IO	IO(.)	iodine oxide				cas	14696-98-1;	;gmelin	1170;	;formula	IO
chebi:106636				2-methoxy-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		UUMXXNLKKOYIII-BSRJHKFKSA-N	InChI=1S/C26H34N4O6/c1-17-13-30(25(32)19-8-10-27-11-9-19)18(2)15-36-22-7-6-20(28-24(31)16-34-4)12-21(22)26(33)29(3)14-23(17)35-5/h6-12,17-18,23H,13-16H2,1-5H3,(H,28,31)/t17-,18-,23-/m0/s1	C26H34N4O6	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=NC=C3	498.572		chebi:24995		lincs	LSM-17994;	;formula	C26H34N4O6
chebi:85588				phosphatidylcholine O-42:4		852.2576	PC O-42:4	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	GPCho(42:4)	PC(O-42:4)	phosphatidylcholine(O-42:4)	C50H94NO7P		chebi:68489		formula	C50H94NO7P
chebi:129317				(1S,5R)-7-[4-(4-methylphenyl)phenyl]-6-(4-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane		InChI=1S/C25H26N2O2S/c1-17-3-7-19(8-4-17)20-9-11-21(12-10-20)25-23-15-26-16-24(25)27(23)30(28,29)22-13-5-18(2)6-14-22/h3-14,23-26H,15-16H2,1-2H3/t23-,24+,25?	418.553	CC1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4S(=O)(=O)C5=CC=C(C=C5)C	OPHGZUCHEMWURQ-XMGLRAKGSA-N	C25H26N2O2S		chebi:35358		lincs	LSM-40868;	;formula	C25H26N2O2S
chebi:102090				1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R,3S)-3-methoxy-2-methyl-4-[methyl-[(1-methyl-4-imidazolyl)sulfonyl]amino]butyl]-3-[4-(trifluoromethyl)phenyl]urea		535.582	C22H32F3N5O5S	InChI=1S/C22H32F3N5O5S/c1-15(19(35-5)11-29(4)36(33,34)20-12-28(3)14-26-20)10-30(16(2)13-31)21(32)27-18-8-6-17(7-9-18)22(23,24)25/h6-9,12,14-16,19,31H,10-11,13H2,1-5H3,(H,27,32)/t15-,16+,19-/m1/s1	DUWNSMSZAPHBFZ-JTDSTZFVSA-N	C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@@H](CN(C)S(=O)(=O)C2=CN(C=N2)C)OC				lincs	LSM-13450;	;formula	C22H32F3N5O5S
chebi:115315				N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		427.560	InChI=1S/C20H33N3O5S/c1-7-29(25,26)21-16-8-9-18-17(10-16)20(24)23(5)12-19(27-6)14(2)11-22(4)15(3)13-28-18/h8-10,14-15,19,21H,7,11-13H2,1-6H3/t14-,15+,19+/m1/s1	UQDKPOMZCZHHDG-VCBZYWHSSA-N	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C)C	C20H33N3O5S		chebi:24995		lincs	LSM-26772;	;formula	C20H33N3O5S
chebi:28771		chebi:22461	chebi:10297		alpha-licanic acid		alpha-Licansaeure	alpha-Licanic acid	4-Oxo-cis-9,trans-11,trans-13-octadecatrienoic acid	C18H28O3	(9Z,11E,13E)-4-oxooctadeca-9,11,13-trienoic acid	CCCC\\C=C\\C=C\\C=C/CCCCC(=O)CCC(O)=O	4-Oxo-9,11,13-octadecatrienoic acid	292.41312	(Z,E,E)-4-oxooctadeca-9,11,13-trienoic acid	(9Z,11E,13E)-4-Oxooctadeca-9,11,13-trienoic acid	4-Oxo-9c,11t,13t-octadecatriensaeure	DTRGDWOPRCXRET-WPOADVJFSA-N	4-oxo-octadeca-9c,11t,13t-trienoic acid	4-Oxo-octadeca-9c,11t,13t-triensaeure	4-Oxo-cis9,trans11,trans13-octadecatrienoic acid	InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h5-10H,2-4,11-16H2,1H3,(H,20,21)/b6-5+,8-7+,10-9-		chebi:15904	chebi:59202	chebi:73155	chebi:35950	chebi:59644		kegg	C08319;	;formula	C18H28O3;	;lipid_maps_instance	LMFA01060175;	;cas	623-99-4;	;reaxys	1728462;	;knapsack	C00001222
chebi:39920				3-methyl-1,3-thiazolium		PIDRHKDECUFWTG-UHFFFAOYSA-N	3-methyl-1,3-thiazol-3-ium	C4H6NS	3-METHYLTHIAZOLIUM ION	InChI=1S/C4H6NS/c1-5-2-3-6-4-5/h2-4H,1H3/q+1	100.16318	[H]c1sc([H])[n+](c1[H])C([H])([H])[H]				pdbechem	3MT;	;formula	C4H6NS
chebi:3000				beauvericin		783.94890	(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone	InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1	CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](OC(=O)[C@H](Cc2ccccc2)N(C)C1=O)C(C)C)C(C)C	GYSCAQFHASJXRS-FFCOJMSVSA-N	(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone	C45H57N3O9	Beauvericin		chebi:35213		wikipedia	Beauvericin;	;cas	26048-05-5;	;kegg	C11590;	;formula	C45H57N3O9;	;beilstein	5223711;	;reaxys	24193536	5223711;	;knapsack	C00027924;	;pmid	25606862	25128875	24613870	23832252	23685117	15892576	24291394	25641103	25475336	18804027	18956271	12067253	24720681	25178661	16343425
chebi:115900				N-[(4R,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C23H36N4O5/c1-15-11-27(22(29)13-25(4)5)16(2)14-32-20-9-8-18(24-17(3)28)10-19(20)23(30)26(6)12-21(15)31-7/h8-10,15-16,21H,11-14H2,1-7H3,(H,24,28)/t15-,16-,21+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	448.557	XCHGKOIROWQQCM-ZOCZFRKYSA-N	C23H36N4O5		chebi:24995		lincs	LSM-27357;	;formula	C23H36N4O5
chebi:98335				(2S,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-1-(2-pyridin-4-ylacetyl)azetidine-2-carbonitrile		387.475	C24H25N3O2	InChI=1S/C24H25N3O2/c25-15-21-24(20-8-6-19(7-9-20)18-4-2-1-3-5-18)22(16-28)27(21)23(29)14-17-10-12-26-13-11-17/h4,6-13,21-22,24,28H,1-3,5,14,16H2/t21-,22-,24+/m1/s1	C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)CC4=CC=NC=C4)CO	GMLMGXOKFZUTJK-AKFKNWHVSA-N				lincs	LSM-9714;	;formula	C24H25N3O2
chebi:125689				3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)-2-propen-1-one		338.398	C21H22O4	KAZSKMJFUPEHHW-UHFFFAOYSA-N	InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3	CC(C)(C=C)C1=C(C=C(C(=C1)C=CC(=O)C2=CC=C(C=C2)O)OC)O		chebi:23086		lincs	LSM-37258;	;formula	C21H22O4
chebi:105298				2-(2-furanyl)-3-(6-methyl-2-pyridinyl)-4-quinazolinone		PMPNGDLGOHXQIV-UHFFFAOYSA-N	303.315	InChI=1S/C18H13N3O2/c1-12-6-4-10-16(19-12)21-17(15-9-5-11-23-15)20-14-8-3-2-7-13(14)18(21)22/h2-11H,1H3	CC1=NC(=CC=C1)N2C(=NC3=CC=CC=C3C2=O)C4=CC=CO4	C18H13N3O2				lincs	LSM-16661;	;formula	C18H13N3O2
chebi:88528				hexanal		Aldehyde C-6	1-Hexanal	N-Caproaldehyde	InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3	Hexan-1-al	JARKCYVAAOWBJS-UHFFFAOYSA-N	100.159	n-Caproic aldehyde	Caproic aldehyde	N-Hexylaldehyde	hexanal	Hexanaldehyde	n-C5H11CHO	Caproaldehyde	Hexylaldehyde	N-Hexanal	C(CCC)CC([H])=O	C6 aldehyde	Hexoic aldehyde	C6H12O	Hexaldehyde		chebi:35746		wikipedia	Hexanal;	;beilstein	506198;	;hmdb	HMDB05994;	;formula	C6H12O;	;lipid_maps_instance	LMFA06000109;	;cas	66-25-1;	;reaxys	506198;	;pmid	19167006	22284503	27025353	17487452;	;knapsack	C00000357;	;metacyc	HEXANAL
chebi:99676				2-[(2R,5R,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		450.526	InChI=1S/C22H27FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-9,12,15,18,20-21,25-26H,10-11,13-14H2,1H3,(H,24,27)/t15-,18-,20-,21+/m1/s1	YLLZUOSUTCBCJJ-SKBHOOIQSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	C22H27FN2O5S				lincs	LSM-11055;	;formula	C22H27FN2O5S
chebi:100328				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(4-oxanylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclopropylmethyl)acetamide		396.522	NCINSYYDRJCYKJ-YSTOQKLRSA-N	C21H36N2O5	InChI=1S/C21H36N2O5/c24-17-12-23(11-16-5-7-26-8-6-16)19-4-3-18(28-20(19)14-27-13-17)9-21(25)22-10-15-1-2-15/h15-20,24H,1-14H2,(H,22,25)/t17-,18-,19+,20-/m1/s1	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3CCOCC3)O)O[C@H]1CC(=O)NCC4CC4				lincs	LSM-11703;	;formula	C21H36N2O5
chebi:61674				oroxylin A 7-O-beta-D-glucuronate		5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronate	C22H19O11	QXIPXNZUEQYPLZ-QSUZLTIMSA-M	COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc2oc(cc(=O)c2c1O)-c1ccccc1	oroxylin 7-O-beta-D-glucuronate	459.37970	oroxylin A 7-O-beta-D-glucuronate	5,7-dihydroxy-6-methoxyflavone 7-O-beta-D-glucuronate	InChI=1S/C22H20O11/c1-30-19-13(32-22-18(27)16(25)17(26)20(33-22)21(28)29)8-12-14(15(19)24)10(23)7-11(31-12)9-5-3-2-4-6-9/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)/p-1/t16-,17-,18+,20-,22+/m0/s1		chebi:63551	chebi:35757		formula	C22H19O11
chebi:3446				Cascaroside A		MNAYRSRTNMVAPR-ZHVWOXMGSA-N	OC[C@H]1O[C@@H](Oc2cccc3[C@H](C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4cc(CO)cc(O)c4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O	C27H32O14	580.536	Cascaroside A	InChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-13(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,19-20,22-33,35-38H,6-8H2/t14-,15-,16+,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1				cas	53823-08-8;	;kegg	C10307;	;knapsack	C00002799;	;formula	C27H32O14
chebi:89870				Octyl 2-methylbutyrate		octyl 2-methylbutanoate	214.345	Octyl 2-methyl butyrate	N-Octyl 2-methylbutanoate	InChI=1S/C13H26O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h12H,4-11H2,1-3H3	CCCCCCCCOC(C(C)CC)=O	Octyl 2-methylbutanoate	Butanoic acid, 2-methyl-, octyl ester	FEMA 3604	C13H26O2	N-Octyl 2-methyl butyrate	Butyric acid, 2-methyl-, octyl ester	BCOJVEMHTBSAOE-UHFFFAOYSA-N		chebi:33308		cas	29811-50-5;	;hmdb	HMDB36219;	;knapsack	C00030881;	;formula	C13H26O2;	;pmid	24657864
chebi:57267				beta-D-fructofuranose 2-phosphate(2-)		C6H11O9P	258.11990	InChI=1S/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6+/m1/s1	OC[C@H]1O[C@@](CO)(OP([O-])([O-])=O)[C@@H](O)[C@@H]1O	PMTUDJVZIGZBIX-ZXXMMSQZSA-L	2-O-phosphonato-beta-D-fructofuranose	beta-D-fructofuranose 2-phosphate				formula	C6H11O9P
chebi:115949				2-methoxy-N-[(4S,7S,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		465.541	InChI=1S/C23H35N3O7/c1-15-10-26(22(28)14-31-5)16(2)12-33-19-8-7-17(24-21(27)13-30-4)9-18(19)23(29)25(3)11-20(15)32-6/h7-9,15-16,20H,10-14H2,1-6H3,(H,24,27)/t15-,16-,20-/m0/s1	LPUASZNJMDRPQZ-FTRWYGJKSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	C23H35N3O7		chebi:24995		lincs	LSM-27406;	;formula	C23H35N3O7
chebi:6972				Monardaein		HOQNHEQPPFYHLF-QBMVVDGVSA-O	O[C@@H]1[C@@H](COC(=O)\\C=C\\c2ccc(O)cc2)O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)CC(O)=O)[C@@H](OC(=O)CC(O)=O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1O	C42H41O23	913.763	InChI=1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1	Monardaein		chebi:71583		cas	73545-87-6;	;kegg	C08723;	;knapsack	C00006777;	;formula	C42H41O23
chebi:106280				N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide		QDRMLRNWHHCLDG-YDIMBITNSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@@H](C)CO	489.567	C27H31N5O4	InChI=1S/C27H31N5O4/c1-18-14-32(19(2)16-33)27(35)23-10-21(22-11-28-17-29-12-22)13-30-26(23)36-24(18)15-31(3)25(34)9-20-7-5-4-6-8-20/h4-8,10-13,17-19,24,33H,9,14-16H2,1-3H3/t18-,19+,24-/m1/s1		chebi:22160		lincs	LSM-17641;	;formula	C27H31N5O4
chebi:129184				1-[[(3S,9S,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		645.790	InChI=1S/C36H47N5O6/c1-25-22-41(26(2)24-42)34(43)31-21-30(38-35(44)37-28-14-7-5-8-15-28)18-19-32(31)47-27(3)13-11-12-20-46-33(25)23-40(4)36(45)39-29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,42H,11-13,20,22-24H2,1-4H3,(H,39,45)(H2,37,38,44)/t25-,26+,27-,33+/m0/s1	C36H47N5O6	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4	YVJGPPMIPDJUMP-LIHQSLCGSA-N		chebi:24995		lincs	LSM-40735;	;formula	C36H47N5O6
chebi:119917				2,5-difluoro-N-[2-(4-morpholinylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]benzenesulfonamide		C1CCC2=C(C1)C3=C(N=C(N=C3S2)CN4CCOCC4)NS(=O)(=O)C5=C(C=CC(=C5)F)F	HDYBLZRIPDHFTL-UHFFFAOYSA-N	C21H22F2N4O3S2	InChI=1S/C21H22F2N4O3S2/c22-13-5-6-15(23)17(11-13)32(28,29)26-20-19-14-3-1-2-4-16(14)31-21(19)25-18(24-20)12-27-7-9-30-10-8-27/h5-6,11H,1-4,7-10,12H2,(H,24,25,26)	480.554		chebi:35358		lincs	LSM-31360;	;formula	C21H22F2N4O3S2
chebi:90108				Methyl violet 2B		WWKGVZASJYXZKN-UHFFFAOYSA-N	379.926	C23H26ClN3	InChI=1S/C23H25N3.ClH/c1-25(2)21-13-7-18(8-14-21)23(17-5-11-20(24)12-6-17)19-9-15-22(16-10-19)26(3)4;/h5-16,24H,1-4H3;1H	C1(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C=CC(=N)C=C1.Cl	4-{bis[4-(dimethylamino)phenyl]methylidene}cyclohexa-2,5-dien-1-iminium chloride	4,4'-[(4-iminocyclohexa-2,5-dien-1-ylidene)methylene]bis(N,N-dimethylaniline) hydrochloride	C.I. 42535				pmid	6633792	8843973	23817042	809008	6165887	7039509	25129796;	;formula	C23H26ClN3;	;reaxys	24690838
chebi:78812				ascr#2		246.30010	InChI=1S/C12H22O5/c1-7(13)4-5-8(2)16-12-11(15)6-10(14)9(3)17-12/h8-12,14-15H,4-6H2,1-3H3/t8-,9+,10-,11-,12-/m1/s1	daumone-2	C[C@H](CCC(C)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	(-)-5R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2-hexanone	(2R)-5-oxohexan-2-yl 3,6-dideoxy-alpha-L-arabino-hexopyranoside	KDIFLHQRDPSWHT-IYKVGLELSA-N	C12H22O5	ascaroside C6		chebi:51867		smid	ascr%232%0D;	;cas	946524-24-9;	;pmid	21935539	21849976	23161728	22239548	19349961	19346493	22253572	18791072	22701701	22665789	20151418	19649780	21959166	19813005	17558398	18650807	19545143	23213209	19174521	23509272	23347231	20929849	22920251	21423575	20135027	22503501	20713521	19665885	19496754	19797623	23689506;	;formula	C12H22O5;	;reaxys	19924214
chebi:116099				1-[4-cyano-2-(2-furanyl)-5-oxazolyl]-4-piperidinecarboxamide		InChI=1S/C14H14N4O3/c15-8-10-14(18-5-3-9(4-6-18)12(16)19)21-13(17-10)11-2-1-7-20-11/h1-2,7,9H,3-6H2,(H2,16,19)	C1CN(CCC1C(=O)N)C2=C(N=C(O2)C3=CC=CO3)C#N	GIAVKNUIFAOEHQ-UHFFFAOYSA-N	286.287	C14H14N4O3		chebi:48592		lincs	LSM-27555;	;formula	C14H14N4O3
chebi:28203		chebi:7145	chebi:21542		N-acetyl-D-phenylalanine		CC(=O)N[C@H](Cc1ccccc1)C(O)=O	C11H13NO3	InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1	207.22586	CBQJSKKFNMDLON-SNVBAGLBSA-N	N-acetyl-D-phenylalanine	N-Acetyl-D-phenylalanine		chebi:21626	chebi:77672	chebi:21501		beilstein	2213852;	;cas	10172-89-1;	;kegg	C05620;	;formula	C11H13NO3
chebi:3961				Curacin A		373.597	CO[C@H](CC\\C(C)=C\\C=C\\CC\\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC=C	InChI=1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7+,13-10-,18-12+/t19-,20+,21-,22+/m0/s1	Curacin A	LUEYTMPPCOCKBX-KWYHTCOPSA-N	C23H35NOS				cas	155233-30-0;	;kegg	C11689;	;knapsack	C00027627;	;formula	C23H35NOS
chebi:4419				Deoxyloganin tetraacetate		YAAQITKFMRGHMP-JKYGLUIKSA-N	C25H34O13	542.531	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@@H](C)CC[C@H]12	Deoxyloganin tetraacetate	InChI=1S/C25H34O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h9,11,16,18-22,24-25H,7-8,10H2,1-6H3/t11-,16+,18+,19+,20+,21-,22+,24-,25-/m0/s1				kegg	C11646;	;formula	C25H34O13
chebi:82506				2-Nitropyrene		InChI=1S/C16H9NO2/c18-17(19)14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9H	C16H9NO2	MAZCGYFIOOIVHE-UHFFFAOYSA-N	[O-][N+](=O)c1cc2ccc3cccc4ccc(c1)c2c34	247.24820				cas	789-07-1;	;kegg	C19476;	;formula	C16H9NO2
chebi:127333				(8R,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		InChI=1S/C29H29FN4O2/c30-24-10-12-25(13-11-24)32-29(36)33-14-1-2-15-34-26(18-33)28(27(34)19-35)22-8-6-21(7-9-22)23-5-3-4-20(16-23)17-31/h3-13,16,26-28,35H,1-2,14-15,18-19H2,(H,32,36)/t26-,27-,28+/m0/s1	C1CCN2[C@@H](CN(C1)C(=O)NC3=CC=C(C=C3)F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	XRJSHLDXEUGHSI-HZFUHODCSA-N	484.566	C29H29FN4O2		chebi:18379		lincs	LSM-38892;	;formula	C29H29FN4O2
chebi:6918				Mezerein		654.704	C38H38O10	DLEDLHFNQDHEOJ-HBJWEEFJSA-N	InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28+,30-,31+,32-,33-,34+,35-,36+,37+,38?/m1/s1	C[C@@H]1[C@@H](OC(=O)\\C=C\\C=C\\c2ccccc2)[C@@]2(OC3(O[C@@H]2[C@@H]2[C@@H]4O[C@]4(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)c1ccccc1)C(C)=C	Mezerein				cas	34807-41-5;	;kegg	C09134;	;knapsack	C00003454;	;formula	C38H38O10
chebi:32340				dTDP-beta-L-daunosamine		InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9-,10-,11+,12+,13+,14+/m0/s1	C16H27N3O13P2	C[C@@H]1O[C@@H](C[C@H](N)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	dTDP-beta-L-daunosamine	CEQVCLWWGAYCPR-QUTCXQLSSA-N	thymidine 5'-{3-[3-amino-2,3,6-trideoxy-beta-L-lyxo-hexopyranosyl] dihydrogen diphosphate}	531.34540				metacyc	CPD-15731;	;kegg	C12443;	;pmid	15977277;	;formula	C16H27N3O13P2;	;reaxys	9825076
chebi:105639				N-[4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-2-methoxyphenyl]-2-methylpropanamide		C22H27BrN2O4	YIDPKGRSWRIPAA-UHFFFAOYSA-N	CC(C)C(=O)NC1=C(C=C(C=C1)NCC2=CC(=C(C(=C2)Br)OCC=C)OC)OC	InChI=1S/C22H27BrN2O4/c1-6-9-29-21-17(23)10-15(11-20(21)28-5)13-24-16-7-8-18(19(12-16)27-4)25-22(26)14(2)3/h6-8,10-12,14,24H,1,9,13H2,2-5H3,(H,25,26)	463.365				lincs	LSM-17002;	;formula	C22H27BrN2O4
chebi:79873				9-Bromo-17beta-hydroxy-17-methylandrost-4-ene-3,11-dione		C20H27BrO3	PFQNFOUXMWTIHZ-MWTXUKJESA-N	C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@]12C	395.33100	InChI=1S/C20H27BrO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-15,24H,4-9,11H2,1-3H3/t14-,15-,17-,18-,19-,20-/m0/s1				kegg	C15371;	;formula	C20H27BrO3
chebi:103714				(2S,3R)-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C21H26FN3O3/c1-13-11-25(14(2)12-26)21(27)17-8-15(16-6-4-5-7-18(16)22)9-24-20(17)28-19(13)10-23-3/h4-9,13-14,19,23,26H,10-12H2,1-3H3/t13-,14-,19-/m1/s1	SHRVDEFCKQVYRH-PJIJBLCYSA-N	C21H26FN3O3	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@@H]1CNC)[C@H](C)CO	387.449				lincs	LSM-15058;	;formula	C21H26FN3O3
chebi:83769				(S)-ethofumesate		286.34400	C13H18O5S	IRCMYGHHKLLGHV-LBPRGKRZSA-N	InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3/t12-/m0/s1	CCO[C@H]1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C	(2S)-2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate		chebi:83768		reaxys	22877082;	;formula	C13H18O5S
chebi:53155				2,6-dimethylocta-2,4,6-trienedial		PPJGVKZRXCHMCC-LNFQZQFXSA-N	apo-8',15-apo-carotene-dial	C10H12O2	164.20110	(2E,4E,6E)-2,6-dimethylocta-2,4,6-trienedial	InChI=1S/C10H12O2/c1-9(6-7-11)4-3-5-10(2)8-12/h3-8H,1-2H3/b4-3+,9-6+,10-5+	[H]C(=O)\\C=C(C)\\C=C\\C=C(/C)C([H])=O		chebi:51688	chebi:38124		pmid	15686550;	;formula	C10H12O2
chebi:114925				3,5-dimethyl-4-isoxazolecarboxylic acid [2-(4-amino-1-methyl-2,6-dioxo-3-propyl-5-pyrimidinyl)-2-oxoethyl] ester		InChI=1S/C16H20N4O6/c1-5-6-20-13(17)12(14(22)19(4)16(20)24)10(21)7-25-15(23)11-8(2)18-26-9(11)3/h5-7,17H2,1-4H3	C16H20N4O6	AAHZIIKQJCMENQ-UHFFFAOYSA-N	CCCN1C(=C(C(=O)N(C1=O)C)C(=O)COC(=O)C2=C(ON=C2C)C)N	364.354		chebi:76224		lincs	LSM-26388;	;formula	C16H20N4O6
chebi:116104				N-(4-methoxyphenyl)-5-[2-(trifluoromethyl)phenyl]-2-furancarboxamide		RXKDAZIRHPJDFT-UHFFFAOYSA-N	InChI=1S/C19H14F3NO3/c1-25-13-8-6-12(7-9-13)23-18(24)17-11-10-16(26-17)14-4-2-3-5-15(14)19(20,21)22/h2-11H,1H3,(H,23,24)	C19H14F3NO3	361.315	COC1=CC=C(C=C1)NC(=O)C2=CC=C(O2)C3=CC=CC=C3C(F)(F)F				lincs	LSM-27560;	;formula	C19H14F3NO3
chebi:98468				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(1,3-oxazol-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide		C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=COC=N3)O)O[C@H]1CC(=O)NCC4=CC(=CC=C4)F	C22H28FN3O5	InChI=1S/C22H28FN3O5/c23-16-3-1-2-15(6-16)8-24-22(28)7-19-4-5-20-21(31-19)13-29-12-18(27)10-26(20)9-17-11-30-14-25-17/h1-3,6,11,14,18-21,27H,4-5,7-10,12-13H2,(H,24,28)/t18-,19-,20-,21+/m1/s1	ZRFCXMMZEGBTOS-NCYKPQTJSA-N	433.474				lincs	LSM-9847;	;formula	C22H28FN3O5
chebi:71374				N-(2-hydroxynonadecanoyl)-15-methylhexadecasphing-4-enine		N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]-2-hydroxynonadecanamide	581.95320	InChI=1S/C36H71NO4/c1-4-5-6-7-8-9-10-11-12-13-14-17-21-24-27-30-35(40)36(41)37-33(31-38)34(39)29-26-23-20-18-15-16-19-22-25-28-32(2)3/h26,29,32-35,38-40H,4-25,27-28,30-31H2,1-3H3,(H,37,41)/b29-26+/t33-,34+,35?/m0/s1	DDJCQYLKZWICLW-GKXIXSLUSA-N	C36H71NO4	CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C		chebi:70846		formula	C36H71NO4
chebi:73291				Asp-Gly-Pro		N[C@@H](CC(O)=O)C(=O)NCC(=O)N1CCC[C@H]1C(O)=O	C11H17N3O6	L-alpha-aspartylglycyl-L-proline	L-Asp-Gly-L-Pro	287.26920	POTCZYQVVNXUIG-BQBZGAKWSA-N	InChI=1S/C11H17N3O6/c12-6(4-9(16)17)10(18)13-5-8(15)14-3-1-2-7(14)11(19)20/h6-7H,1-5,12H2,(H,13,18)(H,16,17)(H,19,20)/t6-,7-/m0/s1	DGP		chebi:47923		formula	C11H17N3O6
chebi:113915				N-[[(4R,5S)-8-(3-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-pyridinecarboxamide		C28H30N4O5S	VWUCQBGGJOIZNN-BVFVYWQFSA-N	InChI=1S/C28H30N4O5S/c1-19-16-32(20(2)18-33)38(35,36)27-8-7-24(23-6-4-5-21(13-23)15-29)14-25(27)37-26(19)17-31(3)28(34)22-9-11-30-12-10-22/h4-14,19-20,26,33H,16-18H2,1-3H3/t19-,20+,26-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C(=O)C4=CC=NC=C4)[C@@H](C)CO	534.629		chebi:25529		lincs	LSM-25347;	;formula	C28H30N4O5S
chebi:49098				(6R)-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methylcyclohexa-2,4-dien-1-one		(6R)-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methylcyclohexa-2,4-dien-1-one	InChI=1S/C18H18O7/c1-7-14(22)12(9(3)20)16(24)13(15(7)23)18(4)6-5-10(21)11(8(2)19)17(18)25/h5-6,21-24H,1-4H3/t18-/m1/s1	C18H18O7	346.33132	2-Acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methyl-2,4-cyclohexadien-1-one	CC(=O)C1=C(O)C=C[C@@](C)(C1=O)c1c(O)c(C)c(O)c(C(C)=O)c1O	AMFXPHNKTUIKLV-GOSISDBHSA-N		chebi:3992		kegg	C15591;	;formula	C18H18O7
chebi:37945				dibekacin		dibekacin	(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside	O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl-(1-6))-2-deoxy-L-streptamine	NC[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H]1O	Panamicin	C18H37N5O8	InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1	451.51528	DKM	JJCQSGDBDPYCEO-XVZSLQNASA-N	3',4'-Dideoxykanamycin B				beilstein	1441606;	;kegg	D07811;	;formula	C18H37N5O8;	;cas	34493-98-6;	;patent	CN101278900	CN101575354;	;pmid	20936279	20922036;	;reaxys	1441606
chebi:37583				trisodium phosphate		trisodium phosphate	Trinatriumphosphat	RYFMWSXOAZQYPI-UHFFFAOYSA-K	Na3PO4	tribasic sodium phosphate	Na3O4P	InChI=1S/3Na.H3O4P/c;;;1-5(2,3)4/h;;;(H3,1,2,3,4)/q3*+1;/p-3	sodium phosphate	sodium orthophosphate	phosphoric acid trisodium salt	163.94067	tertiary sodium phosphate	[Na+].[Na+].[Na+].[O-]P([O-])([O-])=O	tertiaeres Natriumphosphat(V)	tribasic sodium orthophosphate	sodium phosphate, tribasic				cas	7601-54-9;	;wikipedia	Sodium_phosphates;	;gmelin	13228;	;formula	Na3O4P
chebi:92645				4-[(2,5-dihydroxyphenyl)methylamino]benzoic acid methyl ester		273.284	C15H15NO4	COC(=O)C1=CC=C(C=C1)NCC2=C(C=CC(=C2)O)O	QSFREBZMBNRGOK-UHFFFAOYSA-N	InChI=1S/C15H15NO4/c1-20-15(19)10-2-4-12(5-3-10)16-9-11-8-13(17)6-7-14(11)18/h2-8,16-18H,9H2,1H3				lincs	LSM-2807;	;formula	C15H15NO4
chebi:117802				4-(dimethylamino)-N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		562.785	InChI=1S/C31H54N4O5/c1-8-16-34(7)21-29-23(2)20-35(24(3)22-36)31(38)27-19-26(32-30(37)13-11-17-33(5)6)14-15-28(27)40-25(4)12-9-10-18-39-29/h14-15,19,23-25,29,36H,8-13,16-18,20-22H2,1-7H3,(H,32,37)/t23-,24+,25-,29-/m0/s1	C31H54N4O5	NSUWFWDPIIGHAU-JLMYGFKKSA-N	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H](CCCCO1)C)[C@H](C)CO)C		chebi:24995		lincs	LSM-29251;	;formula	C31H54N4O5
chebi:7718				Ochotensine		Ochotensine	COc1cc2c(CCN(C)[C@]22Cc3c(ccc4OCOc34)C2=C)cc1O	MDAWGFZRYVVBAS-NRFANRHFSA-N	C21H21NO4	InChI=1S/C21H21NO4/c1-12-14-4-5-18-20(26-11-25-18)15(14)10-21(12)16-9-19(24-3)17(23)8-13(16)6-7-22(21)2/h4-5,8-9,23H,1,6-7,10-11H2,2-3H3/t21-/m0/s1	351.397				cas	4959-88-0;	;kegg	C09597;	;knapsack	C00001896;	;formula	C21H21NO4
chebi:92604				2-cyano-3-(3,4-dihydroxyphenyl)-N-phenyl-2-propenamide		280.279	C16H12N2O3	InChI=1S/C16H12N2O3/c17-10-12(8-11-6-7-14(19)15(20)9-11)16(21)18-13-4-2-1-3-5-13/h1-9,19-20H,(H,18,21)	HKHOVJYOELRGMV-UHFFFAOYSA-N	C1=CC=C(C=C1)NC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N		chebi:24689		lincs	LSM-2755;	;formula	C16H12N2O3
chebi:34082				\{1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho\}choline		C42H83NO8P	1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine		chebi:16110		kegg	C13875;	;formula	C42H83NO8P
chebi:7576				nimustine hydrochloride		3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea hydrochloride	Cl.Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1	InChI=1S/C9H13ClN6O2.ClH/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10;/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14);1H	Nimustine HCl	C9H14Cl2N6O2	C9H13ClN6O2.HCl	Nimustina clorhidrato	309.15200	ACNU	nimustine monohydrochloride	Nimustine hydrochloride	KPMKNHGAPDCYLP-UHFFFAOYSA-N				cas	55661-38-6;	;kegg	C11276	D01059;	;reaxys	4220350;	;formula	C9H14Cl2N6O2	C9H13ClN6O2.HCl
chebi:123506				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]acetamide		VEDLKNWKQGCWOE-CEXWTWQISA-N	389.489	CC(C)NC(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CC(=O)NC2CC3=CC=CC=C3C2	C21H31N3O4	InChI=1S/C21H31N3O4/c1-13(2)22-21(27)24-18-8-7-17(28-19(18)12-25)11-20(26)23-16-9-14-5-3-4-6-15(14)10-16/h3-6,13,16-19,25H,7-12H2,1-2H3,(H,23,26)(H2,22,24,27)/t17-,18+,19-/m1/s1				lincs	LSM-34948;	;formula	C21H31N3O4
chebi:130224				(2S,3R)-8-(1-cyclopentenyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		467.577	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)CC4=CC(=CC=C4)F)[C@H](C)CO	C27H34FN3O3	InChI=1S/C27H34FN3O3/c1-18-14-31(19(2)17-32)27(33)24-12-22(21-8-4-5-9-21)13-29-26(24)34-25(18)16-30(3)15-20-7-6-10-23(28)11-20/h6-8,10-13,18-19,25,32H,4-5,9,14-17H2,1-3H3/t18-,19-,25-/m1/s1	NBDIGSALJWDELS-MPCDZSKCSA-N				lincs	LSM-41773;	;formula	C27H34FN3O3
chebi:125087				(4-fluorophenyl)-[(1S,5R)-7-[4-(4-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone		C25H23FN2O2	COC1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)C5=CC=C(C=C5)F	402.462	HTJGGCMAZSVROT-VSGJHWFKSA-N	InChI=1S/C25H23FN2O2/c1-30-21-12-8-17(9-13-21)16-2-4-18(5-3-16)24-22-14-28(15-23(24)27-22)25(29)19-6-10-20(26)11-7-19/h2-13,22-24,27H,14-15H2,1H3/t22-,23+,24?				lincs	LSM-36549;	;formula	C25H23FN2O2
chebi:130975				N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO	587.089	NNFLZGMNEUTXDX-CEYNDMKZSA-N	InChI=1S/C28H31ClN4O6S/c1-18-15-33(19(2)17-34)28(36)23-5-4-6-24(31-27(35)20-11-13-30-14-12-20)26(23)39-25(18)16-32(3)40(37,38)22-9-7-21(29)8-10-22/h4-14,18-19,25,34H,15-17H2,1-3H3,(H,31,35)/t18-,19+,25-/m0/s1	C28H31ClN4O6S		chebi:35358		lincs	LSM-42523;	;formula	C28H31ClN4O6S
chebi:82226				Methoprotryne		InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16)	C11H21N5OS	COCCCNc1nc(NC(C)C)nc(SC)n1	DDUIUBPJPOKOMV-UHFFFAOYSA-N	271.38200				cas	841-06-5;	;kegg	C19104;	;formula	C11H21N5OS
chebi:128949				(6R,7R,8S)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		VCUIMTGMOAETOU-TUNNFDKTSA-N	C23H22N4O3	C1CC1C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=NC=CN=C5	InChI=1S/C23H22N4O3/c28-14-20-22(17-7-5-16(6-8-17)4-3-15-1-2-15)19-12-26(13-21(29)27(19)20)23(30)18-11-24-9-10-25-18/h5-11,15,19-20,22,28H,1-2,12-14H2/t19-,20+,22+/m0/s1	402.447				lincs	LSM-40501;	;formula	C23H22N4O3
chebi:107354				3-(3,5-dimethyl-1-pyrazolyl)-5-phenyl-1,2,4-triazine		CC1=CC(=NN1C2=NC(=CN=N2)C3=CC=CC=C3)C	CDEZKXULGHHICE-UHFFFAOYSA-N	251.287	InChI=1S/C14H13N5/c1-10-8-11(2)19(18-10)14-16-13(9-15-17-14)12-6-4-3-5-7-12/h3-9H,1-2H3	C14H13N5				lincs	LSM-18708;	;formula	C14H13N5
chebi:105296				5-methyl-2-phenyl-4-[(3-quinolinylamino)methylidene]-3-pyrazolone		CC1=NN(C(=O)C1=CNC2=CC3=CC=CC=C3N=C2)C4=CC=CC=C4	VVSBBEOOVSQDNK-UHFFFAOYSA-N	328.368	InChI=1S/C20H16N4O/c1-14-18(20(25)24(23-14)17-8-3-2-4-9-17)13-21-16-11-15-7-5-6-10-19(15)22-12-16/h2-13,21H,1H3	C20H16N4O				lincs	LSM-16659;	;formula	C20H16N4O
chebi:88997				TG(18:0/16:0/18:3(9Z,12Z,15Z))[iso6]		TAG(18:0/16:0/18:3n3)	TAG(18:0/16:0/18:3w3)	C55H100O6	(2R)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	1-Stearoyl-2-palmitoyl-3-a-linolenoyl-glycerol	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O	TAG(18:0/16:0/18:3)	Triglyceride	1-Stearoyl-2-palmitoyl-3-alpha-linolenoyl-glycerol	TG(18:0/16:0/18:3)	TAG(52:3)	TG(52:3)	Tracylglycerol(18:0/16:0/18:3n3)	TG(18:0/16:0/18:3w3)	TG(18:0/16:0/18:3n3)	Tracylglycerol(18:0/16:0/18:3w3)	GRVGSTWBCPVINB-VWMLCLGZSA-N	Triacylglycerol	Tracylglycerol(18:0/16:0/18:3)	857.381	Tracylglycerol(52:3)	InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,52H,4-6,8-9,11-15,17-18,20-24,26,28-51H2,1-3H3/b10-7-,19-16-,27-25-/t52-/m0/s1		chebi:17855		hmdb	HMDB10432;	;pmid	20671299;	;formula	C55H100O6
chebi:36505				labdane		LEWJAHURGICVRE-AISVETHESA-N	[H][C@@]12CC[C@H](C)[C@H](CC[C@H](C)CC)[C@@]1(C)CCCC2(C)C	labdane	C20H38	InChI=1S/C20H38/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+,20-/m1/s1	278.51572				beilstein	6774712;	;formula	C20H38
chebi:77725				17-O-acetylnorajmaline(1+)		355.45010	InChI=1S/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/p+1/t11-,12-,15-,16-,17?,18-,19+,20+,21+/m0/s1	17-O-acetylnorajmaline	VAOXSMUPPRUEKF-VFHMDEBLSA-O	C21H27N2O3	(2beta,7beta,16xi,17R,20beta,21alpha)-21-hydroxy-2,7,19,20-tetrahydro-7,17-cyclosarpagan-4-ium-17-yl acetate	CC[C@@H]1[C@@H](O)[NH+]2[C@H]3C[C@]45[C@@H](Nc6ccccc46)[C@@H]2C[C@@H]1C3[C@H]5OC(C)=O				pmid	12391554;	;formula	C21H27N2O3
chebi:108566				3-pyridinecarboxylic acid 2-[[oxo-(2-oxo-1-benzopyran-3-yl)methyl]amino]ethyl ester		C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)NCCOC(=O)C3=CN=CC=C3	338.315	SGOGZSWIKKLGQT-UHFFFAOYSA-N	InChI=1S/C18H14N2O5/c21-16(14-10-12-4-1-2-6-15(12)25-18(14)23)20-8-9-24-17(22)13-5-3-7-19-11-13/h1-7,10-11H,8-9H2,(H,20,21)	C18H14N2O5				lincs	LSM-19940;	;formula	C18H14N2O5
chebi:38547				2-isopropoxyphenol		InChI=1S/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3	o-Isopropoxyphenol	C9H12O2	2-(propan-2-yloxy)phenol	ZNCUUYCDKVNVJH-UHFFFAOYSA-N	CC(C)Oc1ccccc1O	152.19038	2-(1-methylethoxy)phenol		chebi:35618		cas	4812-20-8;	;beilstein	1937063;	;formula	C9H12O2
chebi:67843				Marinoquinoline E		4-(1H-Indol-3-yl)-3H-pyrrolo[2,3-c]quinoline	UQYYXZNJDIWWEW-UHFFFAOYSA-N	InChI=1S/C19H13N3/c1-3-7-16-13(6-1)15(11-21-16)19-18-14(9-10-20-18)12-5-2-4-8-17(12)22-19/h1-11,20-21H	C19H13N3	c1ccc2c(c1)nc(-c1c[nH]c3ccccc13)c1[nH]ccc21	283.32660				pmid	21456549;	;formula	C19H13N3
chebi:98995				LSM-10374		421.533	WELAGKOSDCWUQO-LGKPFJOYSA-N	C25H31N3O3	CCCN1[C@@H]2CN3C(=CC=C(C3=O)C=CC4=CC=CC=C4)[C@H]1[C@H]([C@@H]2CO)C(=O)NCC	InChI=1S/C25H31N3O3/c1-3-14-27-21-15-28-20(23(27)22(19(21)16-29)24(30)26-4-2)13-12-18(25(28)31)11-10-17-8-6-5-7-9-17/h5-13,19,21-23,29H,3-4,14-16H2,1-2H3,(H,26,30)/t19-,21-,22+,23+/m1/s1		chebi:46770		lincs	LSM-10374;	;formula	C25H31N3O3
chebi:82983				1-oleoyl-2-acyl-sn-3-glycerol		CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](CO)OC([*])=O	C22H39O5R	1-(9Z-octadecenoyl)-2-acyl-sn-3-glycerol		chebi:17815		formula	C22H39O5R
chebi:58758				S-(hydroxymethyl)glutathione(1-)		C11H18N3O7S	336.34200	S-(hydroxymethyl)glutathione	InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-1/t6-,7-/m0/s1	[NH3+][C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC([O-])=O)C([O-])=O	PIUSLWSYOYFRFR-BQBZGAKWSA-M		chebi:33558		formula	C11H18N3O7S
chebi:123865				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		InChI=1S/C31H34F3N5O5/c1-19-16-39(20(2)18-40)28(41)15-22-14-25(36-29(42)21-10-12-35-13-11-21)8-9-26(22)44-27(19)17-38(3)30(43)37-24-6-4-23(5-7-24)31(32,33)34/h4-14,19-20,27,40H,15-18H2,1-3H3,(H,36,42)(H,37,43)/t19-,20-,27+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	613.629	C31H34F3N5O5	WSQKSOCZDSLUAF-DVHCVUMVSA-N				lincs	LSM-35307;	;formula	C31H34F3N5O5
chebi:3646				Chlorphentermine		Chlorphentermine	ZCKAMNXUHHNZLN-UHFFFAOYSA-N	183.678	InChI=1S/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3	CC(C)(N)Cc1ccc(Cl)cc1	C10H14ClN				cas	461-78-9;	;kegg	C07559;	;formula	C10H14ClN
chebi:62433				(R)-2-trans-abscisate		263.30900	InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7+/t15-/m0/s1	JLIDBLDQVAYHNE-XQFZKXHBSA-M	(2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate	CC(\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C/C([O-])=O	C15H19O4		chebi:62429		formula	C15H19O4
chebi:122345				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide		CAYTZIHCJIWWNW-GBESFXJTSA-N	C21H32N4O5	InChI=1S/C21H32N4O5/c26-15-19-18(24-20(27)13-16-3-1-2-7-22-16)5-4-17(30-19)6-8-23-21(28)14-25-9-11-29-12-10-25/h1-3,7,17-19,26H,4-6,8-15H2,(H,23,28)(H,24,27)/t17-,18-,19+/m0/s1	420.503	C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)CC3=CC=CC=N3		chebi:22475		lincs	LSM-33788;	;formula	C21H32N4O5
chebi:114324				N-(1-tert-butyl-5-benzimidazolyl)-3,4,5-trimethoxybenzamide		C21H25N3O4	CC(C)(C)N1C=NC2=C1C=CC(=C2)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC	383.442	JEGCNOKVNIAQFR-UHFFFAOYSA-N	InChI=1S/C21H25N3O4/c1-21(2,3)24-12-22-15-11-14(7-8-16(15)24)23-20(25)13-9-17(26-4)19(28-6)18(10-13)27-5/h7-12H,1-6H3,(H,23,25)				lincs	LSM-25784;	;formula	C21H25N3O4
chebi:89429				PC(18:4(6Z,9Z,12Z,15Z)/dm18:0)		GPCho(36:4)	Phosphatidylcholine(18:4w3/18:0)	trimethyl[2-({2-[(1Z)-octadec-1-en-1-yloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato}oxy)ethyl]azanium	PC(36:4)	1-Stearidonoyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphocholine	Lecithin	GPCho(18:4n3/18:0)	GPCho(18:4w3/18:0)	Phosphatidylcholine(18:4/18:0)	766.084	C44H80NO7P	PC aa C36:4	Phosphatidylcholine(18:4n3/18:0)	C(C(COC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)O/C=C\\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	PC(18:4/18:0)	PC(18:4n3/18:0)	FHDLSCQITSAFFT-GZVUYCLPSA-N	PC(18:4w3/18:0)	Phosphatidylcholine(36:4)	GPCho(18:4/18:0)	InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,36,39,43H,6-8,10,12-14,16,18-20,22,24-26,28,30-35,37-38,40-42H2,1-5H3/b11-9-,17-15-,23-21-,29-27-,39-36-		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08259;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H80NO7P;	;pmid	24023812
chebi:93678				9-(3,5-difluorophenyl)-6-(ethylamino)-2-purinecarbonitrile		CCNC1=NC(=NC2=C1N=CN2C3=CC(=CC(=C3)F)F)C#N	300.267	InChI=1S/C14H10F2N6/c1-2-18-13-12-14(21-11(6-17)20-13)22(7-19-12)10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,18,20,21)	VLZYXSQGILGQAI-UHFFFAOYSA-N	C14H10F2N6				lincs	LSM-4156;	;formula	C14H10F2N6
chebi:4259				D-Urobilin		3-(2-{[(2Z)-3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-[(3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid	588.695	InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,15,26-27,35H,2,7,9-14H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15+	DOKCNDVEPDZOJQ-RWPZCVJISA-N	CCC1=C(C)C(=O)NC1Cc1[nH]c(\\C=C2\\N=C(CC3NC(=O)C(C=C)=C3C)C(C)=C\\2CCC(O)=O)c(CCC(O)=O)c1C	D-Urobilin	C33H40N4O6	Urobilin				cas	3947-38-4;	;kegg	C05795;	;hmdb	HMDB04161;	;pmid	24023812	16604237;	;formula	C33H40N4O6
chebi:126406				(2R,3R,3aS,9bS)-7-(1-cyclohexenyl)-2-[3,4-dihydro-1H-isoquinolin-2-yl(oxo)methyl]-3-(hydroxymethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizin-6-one		C1CCC(=CC1)C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4)C(=O)N5CCC6=CC=CC=C6C5)CO	PTLMKOUWIZIOMC-YQIMAOPZSA-N	445.554	InChI=1S/C27H31N3O3/c31-16-22-21-15-30-23(11-10-20(26(30)32)18-7-2-1-3-8-18)24(21)28-25(22)27(33)29-13-12-17-6-4-5-9-19(17)14-29/h4-7,9-11,21-22,24-25,28,31H,1-3,8,12-16H2/t21-,22-,24+,25-/m1/s1	C27H31N3O3		chebi:22475		lincs	LSM-37971;	;formula	C27H31N3O3
chebi:128184				(2S)-2-[(4S,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		OJORFHMACFRWQB-NOMHHCBYSA-N	C28H37N3O6S	543.677	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	InChI=1S/C28H37N3O6S/c1-20-15-31(21(2)18-32)38(33,34)28-11-9-22(7-6-12-29(3)4)13-26(28)37-27(20)17-30(5)16-23-8-10-24-25(14-23)36-19-35-24/h8-11,13-14,20-21,27,32H,12,15-19H2,1-5H3/t20-,21-,27+/m0/s1				lincs	LSM-39739;	;formula	C28H37N3O6S
chebi:87684				pentyl butyrate		pentyl butanoate	Amyl butanoate	C(C(=O)OCCCCC)CC	n-Amyl butyrate	CFNJLPHOBMVMNS-UHFFFAOYSA-N	C9H18O2	Amyl butyrate	InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3	158.238		chebi:50477		cas	540-18-1;	;hmdb	HMDB34162;	;pmid	21887525;	;formula	C9H18O2;	;reaxys	1752307
chebi:75475				1-oleoyl-2-(alpha-linolenoyl)-sn-glycerol		Diacylglycerol(36:4)	DG(18:1/18:3)	DG(18:1/18:3/0:0)	DAG(36:4)	DAG(18:1omega9/18:3omega3)	(2S)-1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	616.95420	DG(18:1(9Z)/18:3(9Z,12Z,15Z)/0:0)	DG(36:4)	Diacylglycerol(18:1omega9/18:3omega3)	Diacylglycerol(18:1/18:3)	DAG(18:1/18:3)	1-(9Z)-octadecenoyl-2-(9Z,12Z,15Z)-octadecatrienoyl-sn-glycerol	DG(18:1(omega-9)/18:3(omega-3)/0:0)	[H][C@](CO)(COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC	YAKOEWASAGCYLB-VGCWMEDESA-N	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,37,40H,3-5,7,9-11,13,15-16,21-36H2,1-2H3/b8-6-,14-12-,19-17-,20-18-/t37-/m0/s1	1-(9Z-octadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol	C39H68O5	DG(18:1omega9/18:3omega3)		chebi:17815		hmdb	HMDB07221;	;formula	C39H68O5;	;lipid_maps_instance	LMGL02010064
chebi:119984				1-(2,5-dichlorophenyl)-N,5-dimethyl-1,2,4-triazole-3-carboxamide		C11H10Cl2N4O	CC1=NC(=NN1C2=C(C=CC(=C2)Cl)Cl)C(=O)NC	DDHBUSGSZZMBFV-UHFFFAOYSA-N	InChI=1S/C11H10Cl2N4O/c1-6-15-10(11(18)14-2)16-17(6)9-5-7(12)3-4-8(9)13/h3-5H,1-2H3,(H,14,18)	285.130				lincs	LSM-31427;	;formula	C11H10Cl2N4O
chebi:89046				DG(20:3(5Z,8Z,11Z)/16:1(9Z)/0:0)		DAG(20:3/16:1)	Diacylglycerol(36:4)	Diacylglycerol	DAG(36:4)	DAG(20:3w9/16:1w7)	Diglyceride	Diacylglycerol(20:3n9/16:1n7)	Diacylglycerol(20:3w9/16:1w7)	DG(36:4)	O(C[C@](CO)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])C(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O	SZEXUNKGCGUPHN-PAFKGROLSA-N	Diacylglycerol(20:3/16:1)	DG(20:3n9/16:1n7)	1-Meadoyl-2-palmitoleoyl-sn-glycerol	DAG(20:3n9/16:1n7)	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h14,16-18,20,22,25,27,37,40H,3-13,15,19,21,23-24,26,28-36H2,1-2H3/b16-14-,18-17-,22-20-,27-25-/t37-/m0/s1	616.956	DG(20:3/16:1)	C39H68O5	DG(20:3w9/16:1w7)	(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate		chebi:18035		hmdb	HMDB07447;	;pmid	20671299;	;formula	C39H68O5
chebi:111450				3-amino-N-(4-methoxyphenyl)-6-(3-pyridinyl)-2-thieno[2,3-b]pyridinecarboxamide		C20H16N4O2S	COC1=CC=C(C=C1)NC(=O)C2=C(C3=C(S2)N=C(C=C3)C4=CN=CC=C4)N	InChI=1S/C20H16N4O2S/c1-26-14-6-4-13(5-7-14)23-19(25)18-17(21)15-8-9-16(24-20(15)27-18)12-3-2-10-22-11-12/h2-11H,21H2,1H3,(H,23,25)	FWNSLTYTSOJHOP-UHFFFAOYSA-N	376.433				lincs	LSM-22906;	;formula	C20H16N4O2S
chebi:128974				(8S,9S)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		KKGFASYBCNAVFA-AXHZCLLHSA-N	C25H37N5O5	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)[C@@H](C)CO	InChI=1S/C25H37N5O5/c1-18-13-29(19(2)16-31)25(32)5-4-8-30-21(12-26-27-30)17-35-24(18)15-28(3)14-20-6-7-22-23(11-20)34-10-9-33-22/h6-7,11-12,18-19,24,31H,4-5,8-10,13-17H2,1-3H3/t18-,19-,24+/m0/s1	487.593		chebi:24995		lincs	LSM-40526;	;formula	C25H37N5O5
chebi:64219				(2R,3R)-nemonapride		N-[(2R,3R)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide	CNc1cc(OC)c(cc1Cl)C(=O)N[C@@H]1CCN(Cc2ccccc2)[C@@H]1C	C21H26ClN3O2	KRVOJOCLBAAKSJ-RDTXWAMCSA-N	387.90300	(+)-nemonapride	InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m1/s1		chebi:64217		cas	75272-39-8;	;lincs	LSM-37098;	;kegg	D01468	C12915;	;reaxys	15801779;	;formula	C21H26ClN3O2
chebi:82711				aryl thiol		S[*]	an aryl thiol	HSR		chebi:29256		kegg	C01336;	;formula	HSR
chebi:108520				LSM-19895		242.257	C12H12N5O	AXPCHVXFDHPTBW-UHFFFAOYSA-O	COC1=CC=CC(=C1)NC2=C3C(=[NH+]C=N2)N=CN3	InChI=1S/C12H11N5O/c1-18-9-4-2-3-8(5-9)17-12-10-11(14-6-13-10)15-7-16-12/h2-7H,1H3,(H2,13,14,15,16,17)/p+1				lincs	LSM-19895;	;formula	C12H12N5O
chebi:103989				5,5-dimethyl-3-methylenedihydrofuran-2-one		4,5-dihydro-5,5-dimethyl-3-methylene-(3H)-furan-2-one	5,5-dimethyl-3-methylideneoxolan-2-one	InChI=1S/C7H10O2/c1-5-4-7(2,3)9-6(5)8/h1,4H2,2-3H3	CC1(C)CC(=C)C(=O)O1	C7H10O2	YYSDNLZCJQMZCZ-UHFFFAOYSA-N	5,5-dimethyl-3-methylenedihydrofuran-2(3H)-one	gamma,gamma-dimethyl-alpha-methylene-gamma-butyrolactone	126.15310		chebi:22950		beilstein	107523;	;pmid	8075361	8075360	7411546;	;formula	C7H10O2;	;reaxys	107523
chebi:47540				3-(2-chlorobenzyl)-1-(2-\{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino\}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea		3-(2-chlorobenzyl)-1-(2-{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea	469.96372	3-(2-CHLOROBENZYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA	C24H28ClN5O3		chebi:23981		pdbechem	LIC;	;formula	C24H28ClN5O3
chebi:59946				beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-alpha-Kdo		N. gonorrhoeae L8 LOS oligosaccharide	1273.04650	GITSKHJBUVKZQB-FRSBDMLLSA-N	InChI=1S/C44H77N2O38P/c1-11(53)46-19-22(60)20(58)16(8-50)73-38(19)82-37-35(84-85(70,71)72-3-2-45)27(65)29(13(55)5-47)76-42(37)80-34-28(66)41(77-30-12(54)4-44(69,43(67)68)83-32(30)15(57)7-49)78-31(14(56)6-48)36(34)81-40-26(64)24(62)33(18(10-52)75-40)79-39-25(63)23(61)21(59)17(9-51)74-39/h12-42,47-52,54-66,69H,2-10,45H2,1H3,(H,46,53)(H,67,68)(H,70,71)/t12-,13+,14+,15-,16-,17-,18-,19-,20-,21+,22-,23+,24-,25-,26-,27-,28+,29-,30-,31-,32-,33-,34-,35+,36-,37+,38-,39+,40+,41+,42-,44-/m1/s1	C44H77N2O38P	[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	beta-D-Gal-(1->4)-beta-D-Glc(1->4)-[alpha-D-GlcNAc-(1->2)-3-PEA-L-alpha-D-Hep-(1->3)]-L-alpha-D-Hep-(1->5)-alpha-Kdo				pmid	18642671;	;formula	C44H77N2O38P
chebi:132506				N-arachidonoyltaurine		N-arachidonoyl-taurine	N-(5Z,8Z,11Z,14Z)-eicosatetraenoyltaurine	2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino}ethane-1-sulfonic acid	C(CCC)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(NCCS(O)(=O)=O)=O	N-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-taurine	411.600	YUNYSWCRLRYOPO-DOFZRALJSA-N	C22H37NO4S	N-(5Z,8Z,11Z,14Z)-icosatetraenoyltaurine	N-(5Z,8Z,11Z,14Z)-icosatetraenoyl-taurine	InChI=1S/C22H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H,25,26,27)/b7-6-,10-9-,13-12-,16-15-		chebi:132474		cas	119959-65-8;	;reaxys	22828290;	;formula	C22H37NO4S;	;pmid	18311922
chebi:80010				CMN 131		NVUGKLNAYJKCMZ-UHFFFAOYSA-N	InChI=1S/C7H8N2S.ClH/c8-7(10)5-6-3-1-2-4-9-6;/h1-4H,5H2,(H2,8,10);1H	Cl.NC(=S)Cc1ccccn1	C7H9ClN2S	188.67800	Pyridyl-2-thioacetamide monohydrochloride				cas	26414-87-9;	;kegg	C15663;	;formula	C7H9ClN2S
chebi:123085				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		JXDOTDJWTJAHDX-PEUORWFRSA-N	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	C30H31N3O8	InChI=1S/C30H31N3O8/c1-37-20-6-3-18(4-7-20)32-30(36)33-19-5-9-24-22(11-19)23-12-21(40-27(15-34)29(23)41-24)13-28(35)31-14-17-2-8-25-26(10-17)39-16-38-25/h2-11,21,23,27,29,34H,12-16H2,1H3,(H,31,35)(H2,32,33,36)/t21-,23+,27-,29-/m1/s1	561.584				lincs	LSM-34528;	;formula	C30H31N3O8
chebi:122080				4-chloro-5-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-phenyl-3-pyridazinone		C17H12Cl2N4O	ARIPLIRHYNVNGN-UHFFFAOYSA-N	InChI=1S/C17H12Cl2N4O/c18-13-8-6-12(7-9-13)10-20-22-15-11-21-23(17(24)16(15)19)14-4-2-1-3-5-14/h1-11,22H	C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)NN=CC3=CC=C(C=C3)Cl)Cl	359.210				lincs	LSM-33523;	;formula	C17H12Cl2N4O
chebi:122480				N-[(2R,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		INOAIBAAQYWPCB-SQNIBIBYSA-N	C21H34N4O5	C1CCC(C1)(C2=CN(N=N2)CC[C@H]3CC[C@@H]([C@@H](O3)CO)NC(=O)C4CCOCC4)O	422.519	InChI=1S/C21H34N4O5/c26-14-18-17(22-20(27)15-6-11-29-12-7-15)4-3-16(30-18)5-10-25-13-19(23-24-25)21(28)8-1-2-9-21/h13,15-18,26,28H,1-12,14H2,(H,22,27)/t16-,17+,18+/m1/s1				lincs	LSM-33923;	;formula	C21H34N4O5
chebi:133501				3-(3-methylthio)propylmalate(2-)		C8H12O5S	3-(3-methylthio)propylmalate	C(C(C([O-])=O)O)(CCCSC)C(=O)[O-]	InChI=1S/C8H14O5S/c1-14-4-2-3-5(7(10)11)6(9)8(12)13/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/p-2	220.244	SQXVIIOPMYSNCP-UHFFFAOYSA-L		chebi:133496	chebi:28965		metacyc	CPDQT-36;	;formula	C8H12O5S
chebi:122701				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C27H39N3O6/c1-17-14-30(26(32)20-9-11-35-12-10-20)18(2)16-36-23-8-7-21(28-25(31)19-5-6-19)13-22(23)27(33)29(3)15-24(17)34-4/h7-8,13,17-20,24H,5-6,9-12,14-16H2,1-4H3,(H,28,31)/t17-,18-,24-/m0/s1	C27H39N3O6	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CCOCC4	GAPZQUHMQDIXFX-XFAGBWLFSA-N	501.616		chebi:24995		lincs	LSM-34144;	;formula	C27H39N3O6
chebi:78782				pyrrolidine dithiocarbamate		Pyrrolidine-N-carbodithioic acid	VSWDORGPIHIGNW-UHFFFAOYSA-N	1-Pyrrolidinecarbodithioic acid	147.26200	SC(=S)N1CCCC1	C5H9NS2	Pyrrolidine dithiocarbamic acid	Tetramethylenedithiocarbamic acid	pyrrolidine-1-carbodithioic acid	InChI=1S/C5H9NS2/c7-5(8)6-3-1-2-4-6/h1-4H2,(H,7,8)		chebi:78787		wikipedia	Pyrrolidine_dithiocarbamate;	;lincs	LSM-3818;	;formula	C5H9NS2;	;cas	25769-03-3;	;pmid	24594834	24610533	24348761	24315930	24829401	24365462	24751148;	;reaxys	110285
chebi:119258				LSM-30707		493.596	InChI=1S/C28H35N3O5/c1-18-14-31(19(2)16-32)27(33)26-25(22-12-8-9-13-23(22)30(26)4)21-11-7-6-10-20(21)17-36-24(18)15-29(3)28(34)35-5/h6-13,18-19,24,32H,14-17H2,1-5H3/t18-,19+,24+/m1/s1	LYNAFNWAMBCYIK-IMWIBFENSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC)C4=CC=CC=C4N2C)[C@@H](C)CO	C28H35N3O5		chebi:46867		lincs	LSM-30707;	;formula	C28H35N3O5
chebi:122862				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		C27H28N4O5	InChI=1S/C27H28N4O5/c32-16-24-27-22(12-20(35-24)13-25(33)30-15-18-2-1-7-29-14-18)21-11-19(3-4-23(21)36-27)31-26(34)10-17-5-8-28-9-6-17/h1-9,11,14,20,22,24,27,32H,10,12-13,15-16H2,(H,30,33)(H,31,34)/t20-,22+,24-,27-/m1/s1	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCC5=CN=CC=C5	YINZFYFDFIPTOU-YIPBLFEHSA-N	488.536				lincs	LSM-34305;	;formula	C27H28N4O5
chebi:112584				3-(2-fluorophenyl)-1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		InChI=1S/C23H33FN6O4/c1-16-12-29(17(2)14-31)22(32)9-6-10-30-18(11-25-27-30)15-34-21(16)13-28(3)23(33)26-20-8-5-4-7-19(20)24/h4-5,7-8,11,16-17,21,31H,6,9-10,12-15H2,1-3H3,(H,26,33)/t16-,17-,21-/m1/s1	C23H33FN6O4	476.545	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@H](C)CO	HYXYHDZNHQRBPW-CBGDNZLLSA-N		chebi:24995		lincs	LSM-23994;	;formula	C23H33FN6O4
chebi:96332				3-[[[(4S,5S)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)[C@H](C)CO	InChI=1S/C29H38N2O6S/c1-20-16-31(21(2)19-32)38(35,36)28-13-12-24(23-9-5-4-6-10-23)15-26(28)37-27(20)18-30(3)17-22-8-7-11-25(14-22)29(33)34/h7-9,11-15,20-21,27,32H,4-6,10,16-19H2,1-3H3,(H,33,34)/t20-,21+,27+/m0/s1	FZGPYLHWXNIREJ-FYQCMVGJSA-N	542.689	C29H38N2O6S		chebi:22723		lincs	LSM-7711;	;formula	C29H38N2O6S
chebi:32071				Prulifloxacin		Prulifloxacin	C21H20FN3O6S				cas	123447-62-1;	;kegg	D01144;	;formula	C21H20FN3O6S
chebi:111712				1-[[(2S,3S)-8-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		601.116	InChI=1S/C29H33ClN4O6S/c1-19-16-34(20(2)18-35)28(36)25-15-23(32-41(38,39)24-12-9-21(30)10-13-24)11-14-26(25)40-27(19)17-33(3)29(37)31-22-7-5-4-6-8-22/h4-15,19-20,27,32,35H,16-18H2,1-3H3,(H,31,37)/t19-,20-,27+/m0/s1	C29H33ClN4O6S	JEFIXRBRGXHONI-OWOAZTCBSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO		chebi:35358		lincs	LSM-23126;	;formula	C29H33ClN4O6S
chebi:124469				(2R,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		507.589	RAYQZOVLGJUDGR-RRQZXNHTSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	InChI=1S/C27H36F3N3O3/c1-18-14-33(19(2)17-34)26(35)13-21-12-23(31(3)4)10-11-24(21)36-25(18)16-32(5)15-20-6-8-22(9-7-20)27(28,29)30/h6-12,18-19,25,34H,13-17H2,1-5H3/t18-,19-,25+/m1/s1	C27H36F3N3O3				lincs	LSM-35911;	;formula	C27H36F3N3O3
chebi:15885		chebi:21198	chebi:6158		L-2-amino-4-chloropent-4-enoic acid		(S)-2-amino-4-chloro-4-pentenoic acid	N[C@@H](CC(Cl)=C)C(O)=O	149.57600	(2S)-2-amino-4-chloropent-4-enoic acid	2-Amino-4-chloro-4-pentenoic acid	InChI=1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1	C5H8ClNO2	WLZNZXQYFWOBGU-BYPYZUCNSA-N		chebi:83822		cas	55528-30-8;	;beilstein	3933203;	;kegg	C04075;	;formula	C5H8ClNO2
chebi:24344				2-phosphoglyceric acid		C3H7O7P	3-hydroxy-2-(phosphonooxy)propanoic acid	186.057	GXIURPTVHJPJLF-UHFFFAOYSA-N	C(C(CO)OP(=O)(O)O)(O)=O	InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)		chebi:63455	chebi:25405		wikipedia	2-Phosphoglyceric_acid;	;drugbank	DB01709;	;formula	C3H7O7P
chebi:50174				2Z-acitretin		326.42934	(2Z,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid	IHUNBGSDBOWDMA-UGOGCBOOSA-N	InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12-	COc1cc(C)c(\\C=C\\C(C)=C\\C=C\\C(C)=C/C(O)=O)c(C)c1C	C21H26O3		chebi:50172		beilstein	3037158;	;formula	C21H26O3
chebi:28804		chebi:20890	chebi:4217		D-2-aminopentanoic acid		D-Nva	InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1	(2R)-2-aminopentanoic acid	D-Ape	117.14638	CCC[C@@H](N)C(O)=O	C5H11NO2	D-2-Aminopentanoic acid	SNDPXSYFESPGGJ-SCSAIBSYSA-N	D-Norvaline	(R)-norvaline	D-2-Aminovaleric acid		chebi:16733	chebi:19475		cas	2013-12-9	498-18-0;	;kegg	C01799;	;reaxys	1721161;	;formula	C5H11NO2
chebi:78069				docosatetraenoate		[O-]C([*])=O	C22H35O2	331.5121		chebi:76567	chebi:57560		formula	C22H35O2
chebi:68742				flavipin		GTIPMMISAKIWJL-UHFFFAOYSA-N	202.20450	InChI=1S/C9H14O5/c1-4-5(2-10)6(3-11)8(13)9(14)7(4)12/h2-9,12-14H,1H3	[H]OC1C(O[H])C(C([H])=O)C(C([H])=O)C(C1O[H])C([H])([H])[H]	C9H14O5				chemspider	2340768;	;pmid	7116505;	;formula	C9H14O5
chebi:28415		chebi:5694	chebi:24537		hexacosan-1-ol		hexacosyl alcohol	Hexacosan-1-ol	hexacosan-1-ol	C26H54O	382.70640	1-Hexacosanol	CCCCCCCCCCCCCCCCCCCCCCCCCCO	ceryl alcohol	InChI=1S/C26H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h27H,2-26H2,1H3	cerylic alcohol	n-hexacosanol	IRHTZOCLLONTOC-UHFFFAOYSA-N		chebi:77396	chebi:78143		cas	506-52-5;	;kegg	C08381;	;cba	357361;	;formula	C26H54O;	;lipid_maps_instance	LMFA05000002;	;beilstein	1783162;	;reaxys	1783162;	;knapsack	C00001255;	;pmid	21485271	18404565	19731141	18000340	12916085	15814229
chebi:69343				burrodin		2alpha,8beta-dihydroxy-4-oxo-10alphaH-ambros-11(13)-en-12-oic acid gamma-lactone	HSNYUOAAQCCKRP-UGKIOTTESA-N	(3aR,4aS,7S,7aS,8S,9aR)-7-hydroxy-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione	(3aR,4aS,7S,7aS,8S,9aR)-7-hydroxy-4a,8-dimethyl-3-methylene-decahydroazuleno(6,5-b)furan-2,5-dione	264.31690	InChI=1S/C15H20O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-11,13,16H,2,4-6H2,1,3H3/t7-,9+,10-,11+,13+,15+/m0/s1	C15H20O4	C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1[C@@H](O)CC2=O		chebi:76704	chebi:37581	chebi:3992	chebi:35681		cas	20555-02-6;	;reaxys	4195426;	;formula	C15H20O4;	;pmid	21894898	24272182
chebi:114702				2-(1,3-benzodioxol-5-yl)-N-[(2-ethoxyphenyl)methyl]-N-(2-pyridinylmethyl)ethanamine		ZULFRKZYEQZTBD-UHFFFAOYSA-N	C24H26N2O3	CCOC1=CC=CC=C1CN(CCC2=CC3=C(C=C2)OCO3)CC4=CC=CC=N4	InChI=1S/C24H26N2O3/c1-2-27-22-9-4-3-7-20(22)16-26(17-21-8-5-6-13-25-21)14-12-19-10-11-23-24(15-19)29-18-28-23/h3-11,13,15H,2,12,14,16-18H2,1H3	390.476				lincs	LSM-26164;	;formula	C24H26N2O3
chebi:126684				[(2R,3R)-2-(hydroxymethyl)-3-phenyl-6-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-1-yl]-phenylmethanone		WWGFWYMZBQNTIO-PZJWPPBQSA-N	InChI=1S/C23H23N3O2S/c27-14-19-21(17-7-3-1-4-8-17)23(15-25(16-23)13-20-24-11-12-29-20)26(19)22(28)18-9-5-2-6-10-18/h1-12,19,21,27H,13-16H2/t19-,21+/m0/s1	C1C2(CN1CC3=NC=CS3)[C@@H]([C@@H](N2C(=O)C4=CC=CC=C4)CO)C5=CC=CC=C5	C23H23N3O2S	405.515				lincs	LSM-38247;	;formula	C23H23N3O2S
chebi:97264				LSM-8643		C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC	C25H35N3O6	YDHXSWOLXDIZHC-IJGBCQEOSA-N	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21-,22+,23-/m0/s1	473.563		chebi:24995		lincs	LSM-8643;	;formula	C25H35N3O6
chebi:119004				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]ethanesulfonamide		InChI=1S/C15H26N2O5S/c1-2-23(20,21)16-13-7-6-12(22-14(13)11-18)10-15(19)17-8-4-3-5-9-17/h6-7,12-14,16,18H,2-5,8-11H2,1H3/t12-,13+,14+/m1/s1	C15H26N2O5S	346.444	CCS(=O)(=O)N[C@H]1C=C[C@@H](O[C@H]1CO)CC(=O)N2CCCCC2	RUXRIVSLYZEBAJ-RDBSUJKOSA-N				lincs	LSM-30453;	;formula	C15H26N2O5S
chebi:42608				[(2R,3R,4R,5R)-5-(guanin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate		InChI=1S/C15H23N5O15P2/c16-15-18-11-6(12(25)19-15)17-3-20(11)13-9(23)7(21)4(33-13)1-31-36(27,28)35-37(29,30)32-2-5-8(22)10(24)14(26)34-5/h3-5,7-10,13-14,21-24,26H,1-2H2,(H,27,28)(H,29,30)(H3,16,18,19,25)/t4-,5-,7+,8-,9-,10-,13-,14+/m1/s1	[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)	[H]O[C@@]1([H])O[C@]([H])(C([H])([H])O[P@](=O)(O[H])O[P@@](=O)(O[H])OC([H])([H])[C@@]2([H])O[C@@]([H])(n3c([H])nc4c3nc(N([H])[H])n([H])c4=O)[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]	575.31534	C15H23N5O15P2	JSQOXYZOPSTQIZ-NQRHNBEYSA-N	[(2R,3R,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5S)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE				pdbechem	G1R;	;formula	C15H23N5O15P2
chebi:57407				15-dehydro-prostaglandin I2(1-)		InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,15-8-/t16-,17-,18-,19+/m1/s1	[H][C@]12C[C@@H](O)[C@H](\\C=C\\C(=O)CCCCC)[C@@]1([H])C\\C(O2)=C\\CCCC([O-])=O	C20H29O5	(5Z,13E)-6,9alpha-epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate	YCLHGWBUIYKBPM-ABXKVQRYSA-M	349.44130		chebi:59326		formula	C20H29O5
chebi:79143				oscr#21		C[C@@H]1O[C@@H](OCCCCCCCCCC\\C=C\\C(O)=O)[C@H](O)C[C@H]1O	DEQPIGLSNWHDFR-VATKAKJBSA-N	358.46970	InChI=1S/C19H34O6/c1-15-16(20)14-17(21)19(25-15)24-13-11-9-7-5-3-2-4-6-8-10-12-18(22)23/h10,12,15-17,19-21H,2-9,11,13-14H2,1H3,(H,22,23)/b12-10+/t15-,16+,17+,19+/m0/s1	(2E)-13-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]tridec-2-enoic acid	13-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-tridecenoic acid	C19H34O6		chebi:79020		cas	1355682-13-1;	;smid	oscr%2321%0D;	;reaxys	22233419;	;formula	C19H34O6;	;pmid	22239548
chebi:84898		chebi:86079		(R)-crotonylcarnitine		HQDBMDGXEZLSNK-VUHVRTRXSA-N	C11H19NO4	crotonyl-L-carnitine	(3R)-3-{[(2E)-but-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate	(2E)-butenoylcarnitine	(2E)-butenoyl-L-carnitine	crotonylcarnitine	229.27290	C\\C=C\\C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	InChI=1S/C11H19NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h5-6,9H,7-8H2,1-4H3/b6-5+/t9-/m1/s1	O-(2E)-butenoyl-(R)-carnitine		chebi:133450	chebi:85480		hmdb	HMDB13126;	;reaxys	7294299;	;formula	C11H19NO4;	;pmid	23485643
chebi:89247				1-[(10Z,13Z,16Z)-docosatrienoyl]-2-[(9Z,12Z)-hexadecadienoyl]-sn-glycero-3-phospho-1D-myo-inositol		C(\\CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(=O)CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)=C\\C/C=C\\CCC	[(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(22:3w6/16:2w4)	1-(10Z,13Z,16Z-Docosatrienoyl)-2-(9Z,12Z-hexadecadienoate)-sn-glycero-3-phospho-(1'-myo-inositol)	PI(22:3(10Z,13Z,16Z)/16:2(9Z,12Z))	PIno(22:3w6/16:2w4)	PIno(22:3/16:2)	PI(22:3/16:2)	QRJDLXBDGZQKAL-LHYNUPNWSA-N	1-(10Z,13Z,16Z-Docosatrienoyl)-2-(9Z,12Z-hexadecadienoate)-sn-glycero-3-phosphoinositol	885.114	(2R)-2-{[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy}-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl (10Z,13Z,16Z)-docosa-10,13,16-trienoate	Phosphatidylinositol(22:3w6/16:2w4)	PIno(22:3n6/16:2n4)	PI(22:3n6/16:2n4)	PIno(38:5)	PI(38:5)	Phosphatidylinositol(38:5)	InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h8,10-11,13-14,16-18,20-21,39,42-47,50-54H,3-7,9,12,15,19,22-38H2,1-2H3,(H,55,56)/b10-8-,13-11-,16-14-,18-17-,21-20-/t39-,42-,43-,44+,45-,46-,47-/m1/s1	C47H81O13P	Phosphatidylinositol(22:3n6/16:2n4)	Phosphatidylinositol(22:3/16:2)		chebi:16749		hmdb	HMDB09908;	;pmid	20671299;	;formula	C47H81O13P
chebi:120832				N-[3-chloro-4-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]phenyl]-2-(4-chlorophenyl)acetamide		458.338	C1CN(CCN1C2=C(C=C(C=C2)NC(=O)CC3=CC=C(C=C3)Cl)Cl)C(=O)C4=CC=CO4	InChI=1S/C23H21Cl2N3O3/c24-17-5-3-16(4-6-17)14-22(29)26-18-7-8-20(19(25)15-18)27-9-11-28(12-10-27)23(30)21-2-1-13-31-21/h1-8,13,15H,9-12,14H2,(H,26,29)	C23H21Cl2N3O3	UWIDUEGOKCNMDL-UHFFFAOYSA-N				lincs	LSM-32275;	;formula	C23H21Cl2N3O3
chebi:8682				pyronin Y		Pyronine Y	Pyronin G	302.799	C17H19ClN2O	InChI=1S/C17H19N2O.ClH/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14;/h5-11H,1-4H3;1H/q+1;/p-1	C1=CC2=C(OC=3C(C=CC(C3)=[N+](C)C)=C2)C=C1N(C)C.[Cl-]	Pyronine	INCIMLINXXICKS-UHFFFAOYSA-M	C.I. 45005	Pyronin Yellow	3,6-Bis(dimethylamino)xanthylium chloride	6-(dimethylamino)-N,N-dimethyl-3H-xanthen-3-iminium chloride				cas	92-32-0;	;kegg	C11179;	;pmid	26131851	26376167	24867495	26162989;	;formula	C17H19ClN2O
chebi:82706				hercynylcysteine sulfoxide zwitterion		CSTNDZVKJNPMIG-PTZMPWRZSA-N	C12H20N4O5S	C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)S(=O)C[C@H]([NH3+])C([O-])=O)C([O-])=O	332.37600	(2R)-2-azaniumyl-3-({4-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl}sulfinyl)propanoate	hercynylcysteine sulfoxide	InChI=1S/C12H20N4O5S/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-,22?/m0/s1		chebi:59869		formula	C12H20N4O5S
chebi:81669				cis,cis-2,4-Dihydroxy-5-methyl-6-oxo-2,4-hexadienoate		YKJSDORVRVLNNE-JYZMYEGWSA-N	InChI=1S/C7H8O5/c1-4(3-8)5(9)2-6(10)7(11)12/h2-3,9-10H,1H3,(H,11,12)/b5-4+,6-2+	172.13540	C\\C(C=O)=C(O)\\C=C(\\O)C(O)=O	C7H8O5		chebi:59554		kegg	C18318;	;formula	C7H8O5
chebi:105507				1-(3,5-dichlorophenyl)-3-(N-hydroxyanilino)pyrrolidine-2,5-dione		C16H12Cl2N2O3	InChI=1S/C16H12Cl2N2O3/c17-10-6-11(18)8-13(7-10)19-15(21)9-14(16(19)22)20(23)12-4-2-1-3-5-12/h1-8,14,23H,9H2	351.185	CXUMIBXWRDNFEW-UHFFFAOYSA-N	C1C(C(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl)N(C3=CC=CC=C3)O				lincs	LSM-16870;	;formula	C16H12Cl2N2O3
chebi:62824				2',3'-secoguanosine		G(ox-red)	1-(1,3-dihydroxy-2-propyl)-1-(guanin-9-yl)-1(R),2-ethanediol	BTDVRVFEWWTQLU-ZCFIWIBFSA-N	2-amino-9-{(1R)-1-[(1,3-dihydroxypropan-2-yl)oxy]-2-hydroxyethyl}-1,9-dihydro-6H-purin-6-one	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H](CO)OC(CO)CO	C10H15N5O5	periodate-oxidised, borohydride-reduced guanosine	285.25660	InChI=1S/C10H15N5O5/c11-10-13-8-7(9(19)14-10)12-4-15(8)6(3-18)20-5(1-16)2-17/h4-6,16-18H,1-3H2,(H3,11,13,14,19)/t6-/m1/s1				reaxys	5764364;	;formula	C10H15N5O5;	;pmid	8673013	6713438
chebi:121329				3-[(6-methoxy-4-methyl-2-quinolinyl)thio]propanoic acid		InChI=1S/C14H15NO3S/c1-9-7-13(19-6-5-14(16)17)15-12-4-3-10(18-2)8-11(9)12/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)	CC1=CC(=NC2=C1C=C(C=C2)OC)SCCC(=O)O	C14H15NO3S	277.340	UXZCREZQFHJZLJ-UHFFFAOYSA-N				lincs	LSM-32772;	;formula	C14H15NO3S
chebi:58437				deamido-NAD(2-)		SENPVEZBRZQVST-HISDBWNOSA-L	C21H24N6O15P2	InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p-2/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O	deamido-NAD(+)	662.39400	adenosine 5'-{3-[1-(3-carboxypyridinio)-1,4-anhydro-D-ribitol-5-yl] diphosphate}				formula	C21H24N6O15P2
chebi:34992				Talampanel		Talampanel	C19H19N3O3	InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1	JACAAXNEHGBPOQ-LLVKDONJSA-N	337.373	C[C@@H]1Cc2cc3OCOc3cc2C(=NN1C(C)=O)c1ccc(N)cc1				cas	161832-65-1;	;kegg	D02696	C13670;	;formula	C19H19N3O3
chebi:118748				N-[(2S,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		InChI=1S/C21H21Cl2N3O4/c22-16-5-3-13(8-17(16)23)10-25-20(28)9-15-4-6-18(19(12-27)30-15)26-21(29)14-2-1-7-24-11-14/h1-8,11,15,18-19,27H,9-10,12H2,(H,25,28)(H,26,29)/t15-,18+,19-/m1/s1	C21H21Cl2N3O4	NAYAIYZQZRPBRZ-AYOQOUSVSA-N	C1=CC(=CN=C1)C(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	450.316		chebi:25529		lincs	LSM-30197;	;formula	C21H21Cl2N3O4
chebi:31310				Broxuridine		C9H11BrN2O5	Broxuridine				cas	59-14-3;	;kegg	D01763;	;formula	C9H11BrN2O5
chebi:82087				Allyxycarb		InChI=1S/C16H22N2O2/c1-6-8-18(9-7-2)15-12(3)10-14(11-13(15)4)20-16(19)17-5/h6-7,10-11H,1-2,8-9H2,3-5H3,(H,17,19)	C16H22N2O2	FBEHFRAORPEGFH-UHFFFAOYSA-N	274.35810	CNC(=O)Oc1cc(C)c(N(CC=C)CC=C)c(C)c1				cas	6392-46-7;	;kegg	C18947;	;formula	C16H22N2O2
chebi:87798				disodium cytidine 5'-monophosphate		Cytidine 5'MP, disodium salt	cytidine 5'-monophosphate disodium salt	Disodium 5'-cytidylate	C1=CC(=NC(N1[C@@H]2O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]2O)O)=O)N.[Na+].[Na+]	Disodium 5'-CMP	Disodium CMP	InChI=1S/C9H14N3O8P.2Na/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18);;/q;2*+1/p-2/t4-,6-,7-,8-;;/m1../s1	Cytidine monophosphate disodium salt	INTPYBRGLGSMRA-WFIJOQBCSA-L	Disodium cytidine 5'-phosphate	C9H12N3Na2O8P	disodium 5'-O-phosphonatocytidine	CMP disodium salt	367.161	5'-CMP disodium salt				cas	6757-06-8;	;reaxys	3582735;	;formula	C9H12N3Na2O8P
chebi:83710				tetradecaphytosphingosine		C14H31NO3	(2S,3S,4R)-2-aminotetradecane-1,3,4-triol	InChI=1S/C14H31NO3/c1-2-3-4-5-6-7-8-9-10-13(17)14(18)12(15)11-16/h12-14,16-18H,2-11,15H2,1H3/t12-,13+,14-/m0/s1	QDBLJDVWLXPWOQ-MJBXVCDLSA-N	CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO	C14-phytosphingosine	261.40080		chebi:22478		formula	C14H31NO3
chebi:27398		chebi:24775	chebi:5874		imidazole-4-acetaldehyde		C5H6N2O	InChI=1S/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7)	110.11402	O=CCc1c[nH]cn1	Imidazole-4-acetaldehyde	1H-Imidazole-4-acetaldehyde	Imidazole acetaldehyde	1H-imidazol-4-ylacetaldehyde	MQSRGWNVEZRLDK-UHFFFAOYSA-N		chebi:24779	chebi:73359		cas	645-14-7;	;kegg	C05130;	;formula	C5H6N2O
chebi:81346				Clemaphenol A		358.38510	InChI=1S/C20H22O6/c1-23-17-5-3-11(7-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-18(24-2)16(22)8-12/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1	COc1ccc(cc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(OC)c(O)c1	VRHZMFGDDGFRLP-AFHBHXEDSA-N	C20H22O6				kegg	C17808;	;formula	C20H22O6
chebi:4703				dorzolamide hydrochloride		(4S,6S)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide hydrochloride	[Cl-].CC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O	dorzolamide HCl	C10H17ClN2O4S3	(SS,6S)-N-ethyl-6-methyl-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-aminium 7,7-dioxide chloride	360.90100	InChI=1S/C10H16N2O4S3.ClH/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);1H/t6-,8-;/m0./s1	OSRUSFPMRGDLAG-QMGYSKNISA-N	(4S,trans)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide hydrochloride	(4S,6S)-4-(ethylamino)-5,6-dihydro-6-methyl-4HH-thieno(2,3-b)thiopyran-2-sulfonamide 7,7-dioxide monohydrochloride				cas	130693-82-2;	;drugbank	DB00869;	;kegg	D00653;	;beilstein	5896026;	;formula	C10H17ClN2O4S3
chebi:17998		chebi:20449	chebi:12028	chebi:1901	chebi:44083		4-methylpentanal		4-Methyl valeraldehyde	C(C(C)C)CC=O	100.159	Isocaproaldehyde	JGEGJYXHCFUMJF-UHFFFAOYSA-N	4-methylpentanal	C6H12O	Isohexanal	InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3	4-Methylpentanal		chebi:73359		cas	1119-16-0;	;kegg	C02373;	;formula	C6H12O
chebi:92658				9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one		QQUXFYAWXPMDOE-UHFFFAOYSA-N	327.175	C1C2=C(C3=CC=CC=C3NC1=O)NC4=C2C=C(C=C4)Br	InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20)	C16H11BrN2O				lincs	LSM-2824;	;formula	C16H11BrN2O
chebi:104646				1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		584.748	C32H48N4O6	InChI=1S/C32H48N4O6/c1-22-19-36(23(2)21-37)31(38)28-18-26(34(4)5)13-16-29(28)42-24(3)10-8-9-17-41-30(22)20-35(6)32(39)33-25-11-14-27(40-7)15-12-25/h11-16,18,22-24,30,37H,8-10,17,19-21H2,1-7H3,(H,33,39)/t22-,23-,24-,30-/m0/s1	IYJPIDGCXVWPNR-CQUCHYGKSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-16009;	;formula	C32H48N4O6
chebi:114864				2-[cyclopentyl-[1-oxo-2-(5-thiophen-2-yl-2-tetrazolyl)ethyl]amino]-N-(2-oxolanylmethyl)-2-thiophen-2-ylacetamide		IXVNMHKBGZUMBO-UHFFFAOYSA-N	C1CCC(C1)N(C(C2=CC=CS2)C(=O)NCC3CCCO3)C(=O)CN4N=C(N=N4)C5=CC=CS5	InChI=1S/C23H28N6O3S2/c30-20(15-28-26-22(25-27-28)19-10-5-13-34-19)29(16-6-1-2-7-16)21(18-9-4-12-33-18)23(31)24-14-17-8-3-11-32-17/h4-5,9-10,12-13,16-17,21H,1-3,6-8,11,14-15H2,(H,24,31)	C23H28N6O3S2	500.640				lincs	LSM-26326;	;formula	C23H28N6O3S2
chebi:128791				[(2R,3R)-6-[(2,5-difluorophenyl)methyl]-1-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol		ZTMUWEMSQXXXNV-RBUKOAKNSA-N	InChI=1S/C20H22F2N2O3S/c1-28(26,27)24-18(11-25)19(14-5-3-2-4-6-14)20(24)12-23(13-20)10-15-9-16(21)7-8-17(15)22/h2-9,18-19,25H,10-13H2,1H3/t18-,19+/m0/s1	408.464	CS(=O)(=O)N1[C@H]([C@H](C12CN(C2)CC3=C(C=CC(=C3)F)F)C4=CC=CC=C4)CO	C20H22F2N2O3S				lincs	LSM-40343;	;formula	C20H22F2N2O3S
chebi:103402				1-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		YWYDVFGOYOJBGO-VWEIPLKFSA-N	C27H46N4O5	InChI=1S/C27H46N4O5/c1-18(2)28-27(34)29-22-11-12-24-23(14-22)26(33)31(20(4)17-32)15-19(3)25(16-30(6)7)35-13-9-8-10-21(5)36-24/h11-12,14,18-21,25,32H,8-10,13,15-17H2,1-7H3,(H2,28,29,34)/t19-,20+,21+,25+/m1/s1	506.679	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-14746;	;formula	C27H46N4O5
chebi:96280				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid propan-2-yl ester		C20H35N5O5	IKLKAEKDATVYNM-LZLYRXPVSA-N	425.523	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC(C)C)[C@H](C)CO	InChI=1S/C20H35N5O5/c1-14(2)30-20(28)23(5)11-18-15(3)10-24(16(4)12-26)19(27)7-6-8-25-17(13-29-18)9-21-22-25/h9,14-16,18,26H,6-8,10-13H2,1-5H3/t15-,16+,18+/m0/s1		chebi:24995		lincs	LSM-7659;	;formula	C20H35N5O5
chebi:98629				(3S,6aR,8R,10aR)-8-[2-(cyclobutylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C22H29Cl2N3O5	486.389	C1CC(C1)NC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3C(=O)NC4=CC(=C(C=C4)Cl)Cl)O	KPSAIAGNOOFEEI-FIYPYCPBSA-N	InChI=1S/C22H29Cl2N3O5/c23-17-6-4-14(8-18(17)24)26-22(30)27-10-15(28)11-31-12-20-19(27)7-5-16(32-20)9-21(29)25-13-2-1-3-13/h4,6,8,13,15-16,19-20,28H,1-3,5,7,9-12H2,(H,25,29)(H,26,30)/t15-,16+,19+,20-/m0/s1				lincs	LSM-10008;	;formula	C22H29Cl2N3O5
chebi:113172				6-amino-3-tert-butyl-4-thiophen-2-yl-2,4-dihydroisoxazolo[5,4-b]pyridine-5-carbonitrile		300.380	MRTWSTNCAJBOQQ-UHFFFAOYSA-N	InChI=1S/C15H16N4OS/c1-15(2,3)12-11-10(9-5-4-6-21-9)8(7-16)13(17)18-14(11)20-19-12/h4-6,10,19H,17H2,1-3H3	CC(C)(C)C1=C2C(C(=C(N=C2ON1)N)C#N)C3=CC=CS3	C15H16N4OS				lincs	LSM-24583;	;formula	C15H16N4OS
chebi:98680				(2S,3R,4R)-1-(benzenesulfonyl)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		408.515	InChI=1S/C23H24N2O3S/c24-15-21-23(19-13-11-18(12-14-19)17-7-3-1-4-8-17)22(16-26)25(21)29(27,28)20-9-5-2-6-10-20/h2,5-7,9-14,21-23,26H,1,3-4,8,16H2/t21-,22+,23-/m1/s1	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@@H]3C#N)S(=O)(=O)C4=CC=CC=C4)CO	C23H24N2O3S	POAXSVANNSAIAV-XPWALMASSA-N				lincs	LSM-10059;	;formula	C23H24N2O3S
chebi:98305				(2R,3R,4S)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenylazetidine-1-carboxamide		NDKYDEPQZPJKDZ-GVDBMIGSSA-N	C18H16FN3O2	325.338	InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16+,17+/m0/s1	C1=CC=C(C=C1)[C@H]2[C@H](N([C@H]2C#N)C(=O)NC3=CC(=CC=C3)F)CO				lincs	LSM-9684;	;formula	C18H16FN3O2
chebi:130433				(2R,3S,4R)-2-cyano-3-[4-(1-cyclohexenyl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)-1-azetidinecarboxamide		C24H31N3O2	InChI=1S/C24H31N3O2/c25-15-21-23(19-13-11-18(12-14-19)17-7-3-1-4-8-17)22(16-28)27(21)24(29)26-20-9-5-2-6-10-20/h7,11-14,20-23,28H,1-6,8-10,16H2,(H,26,29)/t21-,22-,23-/m0/s1	C1CCC(CC1)NC(=O)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCCC4)CO	NGEJRVOWBBAFCN-VABKMULXSA-N	393.523				lincs	LSM-41982;	;formula	C24H31N3O2
chebi:89769				Propyl pentanoate		Pentanoic acid, propyl ester	N-Propyl valerate	InChI=1S/C8H16O2/c1-3-5-6-8(9)10-7-4-2/h3-7H2,1-2H3	Propyl valerate	ROJKPKOYARNFNB-UHFFFAOYSA-N	Pentanoic acid, propyl ester (9CI)	144.212	propyl pentanoate	C8H16O2	Valeric acid, propyl ester	N-Propyl N-valerate	Valeric acid, propyl ester (8CI)	N-Propyl pentanoate	CCCCC(=O)OCCC		chebi:35748		cas	141-06-0;	;hmdb	HMDB40296;	;pmid	17314143;	;formula	C8H16O2
chebi:6547				Lower primary alcohol		O[*]	Lower primary alcohol	HOR	17.007				kegg	C03130;	;formula	HOR
chebi:75425				guanazole		99.09460	Nc1n[nH]c(N)n1	1H-1,2,4-triazole-3,5-diamine	PKWIYNIDEDLDCJ-UHFFFAOYSA-N	3,5-Diamino-s-triazole	InChI=1S/C2H5N5/c3-1-5-2(4)7-6-1/h(H5,3,4,5,6,7)	3,5-Diamino-1,2,4-triazole	3,5-Diamino-1H-1,2,4-triazole	C2H5N5				cas	1455-77-2;	;pmid	59627	7299678	4820362	1054632	4512954	5416741	769950	624301	4571981	3898152	4695387	2117252	1129251	5475481	4621741;	;formula	C2H5N5;	;reaxys	112467
chebi:20995				aldehydo-D-glucosamine 6-phosphate		259.15106	C6H14NO8P	[H]C(=O)[C@H](N)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O	InChI=1S/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1	2-amino-2-deoxy-aldehydo-D-glucose 6-(dihydrogen phosphate)	(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl dihydrogen phosphate	AEJSSXDYDSUOOZ-SLPGGIOYSA-N	2-amino-2-deoxy-D-glucose 6-(dihydrogen phosphate)	D-glucosamine-6-phosphate		chebi:12962		cas	3616-42-0;	;beilstein	1728864;	;formula	C6H14NO8P
chebi:3533				cephaeline		InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1	466.61240	DTGZHCFJNDAHEN-OZEXIGSWSA-N	C28H38N2O4	7',10,11-trimethoxyemetan-6'-ol	Cephaeline	[H][C@]1(C[C@@]2([H])NCCc3cc(O)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC	Cephaelin				beilstein	100615;	;lincs	LSM-3808;	;kegg	C09390;	;formula	C28H38N2O4;	;cas	483-17-0;	;pmid	20061395	2715231	6716976	20495341	11411558	11996324	21228475	18327911	13437707	12880315	11913711;	;knapsack	C00001835;	;reaxys	100615
chebi:59622				L-lysyl-D-alanyl-D-alanine		288.34340	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)CCCCN)C(O)=O	Lysyl-alanyl-alanine	Lys-D-Ala-D-Ala	FZIJIFCXUCZHOL-HLTSFMKQSA-N	L-lysyl-D-alanyl-D-alanine	C12H24N4O4	InChI=1S/C12H24N4O4/c1-7(10(17)16-8(2)12(19)20)15-11(18)9(14)5-3-4-6-13/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9+/m1/s1		chebi:47923		beilstein	2288704;	;cas	33755-56-5;	;pmid	2473994;	;formula	C12H24N4O4
chebi:17697		chebi:21630	chebi:7223	chebi:12582		N-acetylserotonin		N-Acetylserotonin	InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)	CC(=O)NCCc1c[nH]c2ccc(O)cc12	N-Acetyl-5-hydroxytryptamine	N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide	N-acetylserotonin	N-(2-(5-Hydroxy-1H-indol-3-yl)ethyl)acetamide	MVAWJSIDNICKHF-UHFFFAOYSA-N	218.25184	C12H14N2O2		chebi:22160		wikipedia	N-acetyl-serotonin;	;lincs	LSM-20977;	;kegg	C00978;	;hmdb	HMDB01238;	;formula	C12H14N2O2;	;cas	1210-83-9;	;drugbank	DB04275;	;reaxys	479159;	;pdbechem	ASE;	;metacyc	N-ACETYL-SEROTONIN;	;pmid	22770225
chebi:59887				2-imino-3-(7-chloroindol-3-yl)propionate(1-)		235.64600	[O-]C(=O)C(=N)Cc1c[nH]c2c(Cl)cccc12	InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,13-14H,4H2,(H,15,16)/p-1	C11H8ClN2O2	3-(7-chloro-1H-indol-3-yl)-2-iminopropanoate	RZLZHCIMBPNTHP-UHFFFAOYSA-M	2-imino-3-(7-chloroindol-3-yl)propionate anion	2-imino-3-(7-chloroindol-3-yl)propanoate(1-)	2-imino-3-(7-chloroindol-3-yl)propanoate anion		chebi:35757		formula	C11H8ClN2O2
chebi:102577				1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		XLOJZIOISXYGBL-YZIHRLCOSA-N	C28H40N4O4	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3	496.643	InChI=1S/C28H40N4O4/c1-19(2)29-28(34)30-23-12-13-25-24(14-23)27(33)31(5)17-26(35-6)20(3)15-32(21(4)18-36-25)16-22-10-8-7-9-11-22/h7-14,19-21,26H,15-18H2,1-6H3,(H2,29,30,34)/t20-,21+,26-/m1/s1		chebi:24995		lincs	LSM-13924;	;formula	C28H40N4O4
chebi:123235				N-(1,3-benzothiazol-2-yl)-2-oxolanecarboxamide		MPAIHQCCOOPREO-UHFFFAOYSA-N	C1CC(OC1)C(=O)NC2=NC3=CC=CC=C3S2	248.302	C12H12N2O2S	InChI=1S/C12H12N2O2S/c15-11(9-5-3-7-16-9)14-12-13-8-4-1-2-6-10(8)17-12/h1-2,4,6,9H,3,5,7H2,(H,13,14,15)				lincs	LSM-34677;	;formula	C12H12N2O2S
chebi:80969				2-(5'-Methylthio)pentylmalic acid		250.31200	InChI=1S/C10H18O5S/c1-16-6-4-2-3-5-10(15,9(13)14)7-8(11)12/h15H,2-7H2,1H3,(H,11,12)(H,13,14)	OKIIWFXZWJTTLY-UHFFFAOYSA-N	2-(5'-Methylthio)pentylmalate	CSCCCCCC(O)(CC(O)=O)C(O)=O	C10H18O5S		chebi:35692		kegg	C17222;	;formula	C10H18O5S
chebi:100846				LSM-12220		484.547	C28H28N4O4	InChI=1S/C28H28N4O4/c1-30(2)28(36)25-22(17-33)21-16-31-23(24(21)32(25)27(35)20-9-6-14-29-15-20)13-12-19(26(31)34)11-10-18-7-4-3-5-8-18/h3-15,21-22,24-25,33H,16-17H2,1-2H3/t21-,22-,24+,25-/m1/s1	JLXJOKBWOBKOCH-YQIMAOPZSA-N	CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C=CC4=CC=CC=C4)[C@H]2N1C(=O)C5=CN=CC=C5)CO		chebi:22475		lincs	LSM-12220;	;formula	C28H28N4O4
chebi:126991				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		InChI=1S/C32H35F3N4O5/c1-20-17-39(21(2)19-40)30(42)26-16-25(36-29(41)15-22-7-5-4-6-8-22)13-14-27(26)44-28(20)18-38(3)31(43)37-24-11-9-23(10-12-24)32(33,34)35/h4-14,16,20-21,28,40H,15,17-19H2,1-3H3,(H,36,41)(H,37,43)/t20-,21-,28-/m0/s1	612.641	PRDAOTFPZPBVJB-CZBREUMFSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	C32H35F3N4O5				lincs	LSM-38554;	;formula	C32H35F3N4O5
chebi:97021				1-[[(2R,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		C19H29BrN4O4	CCCNC(=O)N(C)C[C@H]1[C@H](CN(C(=O)C2=CC(=CN=C2O1)Br)[C@@H](C)CO)C	457.362	InChI=1S/C19H29BrN4O4/c1-5-6-21-19(27)23(4)10-16-12(2)9-24(13(3)11-25)18(26)15-7-14(20)8-22-17(15)28-16/h7-8,12-13,16,25H,5-6,9-11H2,1-4H3,(H,21,27)/t12-,13-,16-/m0/s1	LKDAMHONCJEZRZ-XEZPLFJOSA-N		chebi:35618		lincs	LSM-8400;	;formula	C19H29BrN4O4
chebi:51020				neoglycophospholipid		neoglycophospholipids		chebi:24397		formula	
chebi:32136				Sobuzoxane		Sobuzoxane	C22H34N4O10	Perazolin (TN)				cas	98631-95-9;	;kegg	D01404;	;formula	C22H34N4O10
chebi:36466		chebi:19073	chebi:34096		1-naphthoic acid		alpha-naphthoic acid	InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)	LNETULKMXZVUST-UHFFFAOYSA-N	1-Carboxynaphthalene	naphthalene-1-carboxylic acid	1-Naphthoic acid	C11H8O2	alpha-Naphthoic acid	1-naphthalenecarboxylic acid	172.18002	OC(=O)c1cccc2ccccc12		chebi:25483		pmid	24033877	23178176;	;um-bbd_compid	c0723;	;kegg	C14091;	;gmelin	28651;	;formula	C11H8O2	172.18002;	;cas	86-55-5;	;beilstein	1908896;	;reaxys	1908896;	;knapsack	C00019348;	;metacyc	CPD-7615
chebi:58851				2-methyl-3-oxosuccinate(2-)		InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/p-2	CC(C([O-])=O)C(=O)C([O-])=O	3-carboxy-2-oxobutanoate	144.08230	C5H4O5	CXJNNMFPXAHDPF-UHFFFAOYSA-L	2-methyl-3-oxobutanedioate		chebi:28965		formula	C5H4O5
chebi:105037				N-[1-methyl-3-(trifluoromethyl)-5-thieno[2,3-c]pyrazolyl]carbamic acid 2,2-dimethylpropyl ester		CC(C)(C)COC(=O)NC1=CC2=C(S1)N(N=C2C(F)(F)F)C	335.347	IAZHMIFKVQAYNG-UHFFFAOYSA-N	C13H16F3N3O2S	InChI=1S/C13H16F3N3O2S/c1-12(2,3)6-21-11(20)17-8-5-7-9(13(14,15)16)18-19(4)10(7)22-8/h5H,6H2,1-4H3,(H,17,20)				lincs	LSM-16400;	;formula	C13H16F3N3O2S
chebi:52816				4-(4-dihexadecylaminostyryl)-N-methylpyridium		4-{2-[4-(dihexadecylamino)phenyl]ethenyl}-1-methylpyridinium	C46H79N2	InChI=1S/C46H79N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40-48(41-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46-36-34-44(35-37-46)32-33-45-38-42-47(3)43-39-45/h32-39,42-43H,4-31,40-41H2,1-3H3/q+1	SEJDJGWZQZQVEQ-UHFFFAOYSA-N	660.13290	[H]C(=C([H])c1cc[n+](C)cc1)c1ccc(cc1)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC		chebi:32876		formula	C46H79N2
chebi:32307				Zanamivir hydrate		C12H20N4O7.(H2O)n	Relenza (TN)	Zanamivir hydrate				cas	171094-50-1;	;kegg	D01937;	;formula	C12H20N4O7.(H2O)n
chebi:84865				omega-hydroxynonacosanoic acid		454.76900	WXHLLFGQTGAQDT-UHFFFAOYSA-N	29-hydroxynonacosanoic acid	InChI=1S/C29H58O3/c30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(31)32/h30H,1-28H2,(H,31,32)	OCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	C29H58O3		chebi:10615		reaxys	1888621;	;formula	C29H58O3
chebi:121283				3-methoxy-N-[[(2-oxo-1-benzopyran-6-yl)amino]-sulfanylidenemethyl]benzamide		InChI=1S/C18H14N2O4S/c1-23-14-4-2-3-12(10-14)17(22)20-18(25)19-13-6-7-15-11(9-13)5-8-16(21)24-15/h2-10H,1H3,(H2,19,20,22,25)	354.382	GUHOUQQXGYIIHZ-UHFFFAOYSA-N	COC1=CC=CC(=C1)C(=O)NC(=S)NC2=CC3=C(C=C2)OC(=O)C=C3	C18H14N2O4S				lincs	LSM-32726;	;formula	C18H14N2O4S
chebi:33055				4H-indene		C9H8	4H-indene	PZTNHPMKPSZDSI-UHFFFAOYSA-N	116.15982	InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-4,6-7H,5H2	C1C=CC=C2C=CC=C12		chebi:37910		formula	C9H8
chebi:105559				1-butyl-5-[1-(2-phenylethylamino)propylidene]-1,3-diazinane-2,4,6-trione		OEQPGKUBVCHQQM-UHFFFAOYSA-N	CCCCN1C(=O)C(=C(CC)NCCC2=CC=CC=C2)C(=O)NC1=O	C19H25N3O3	InChI=1S/C19H25N3O3/c1-3-5-13-22-18(24)16(17(23)21-19(22)25)15(4-2)20-12-11-14-9-7-6-8-10-14/h6-10,20H,3-5,11-13H2,1-2H3,(H,21,23,25)	343.421				lincs	LSM-16922;	;formula	C19H25N3O3
chebi:97808				2-[(3S,6aR,8R,10aR)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide		C1C[C@@H]2[C@H](COC[C@H](CN2CC3=CC=C(C=C3)Cl)O)O[C@H]1CC(=O)NCCC4=CC=CC=C4	473.005	InChI=1S/C26H33ClN2O4/c27-21-8-6-20(7-9-21)15-29-16-22(30)17-32-18-25-24(29)11-10-23(33-25)14-26(31)28-13-12-19-4-2-1-3-5-19/h1-9,22-25,30H,10-18H2,(H,28,31)/t22-,23+,24+,25-/m0/s1	C26H33ClN2O4	CXJRMLHIKXWLHJ-LIONHTAISA-N				lincs	LSM-9187;	;formula	C26H33ClN2O4
chebi:57367				acryloyl-CoA(4-)		InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t13-,17-,18-,19+,23-/m1/s1	3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(prop-2-enoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)	acryloyl-CoA	817.55000	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C	POODSGUMUCVRTR-IEXPHMLFSA-J	C24H34N7O17P3S		chebi:58342		formula	C24H34N7O17P3S
chebi:18657				(R)-2-trans-abscisic acid		264.31690	JLIDBLDQVAYHNE-XQFZKXHBSA-N	C15H20O4	InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m0/s1	(2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid	(7E,9E)-(6R)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid	CC(\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O		chebi:62426		beilstein	3034277;	;formula	C15H20O4
chebi:105912				phosphoric acid (3-methylphenyl) phenyl (2,2,2-trifluoro-1-phenylethyl) ester		422.335	NJUYNBCHRXCGCK-UHFFFAOYSA-N	InChI=1S/C21H18F3O4P/c1-16-9-8-14-19(15-16)27-29(25,26-18-12-6-3-7-13-18)28-20(21(22,23)24)17-10-4-2-5-11-17/h2-15,20H,1H3	C21H18F3O4P	CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC=C2)OC(C3=CC=CC=C3)C(F)(F)F				lincs	LSM-17273;	;formula	C21H18F3O4P
chebi:110902				N-[(3R,9R,10R)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C35H52N4O6	InChI=1S/C35H52N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-34(42)28-14-8-7-9-15-28)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)33(41)16-12-19-37(4)5/h7-9,14-15,17-18,21,25-27,32,40H,10-13,16,19-20,22-24H2,1-6H3,(H,36,42)/t25-,26+,27-,32+/m1/s1	ZMTJRORPEDZKCY-NIWNGRQCSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	624.812		chebi:24995		lincs	LSM-22346;	;formula	C35H52N4O6
chebi:67344				tephrocandidin B		370.39580	COc1cc(O)c(\\C=C/C(C)(C)O)c2O[C@@H](CC(=O)c12)c1ccc(O)cc1	C21H22O6	InChI=1S/C21H22O6/c1-21(2,25)9-8-14-15(23)10-18(26-3)19-16(24)11-17(27-20(14)19)12-4-6-13(22)7-5-12/h4-10,17,22-23,25H,11H2,1-3H3/b9-8-/t17-/m0/s1	UQJDHMKAJSKDGS-JJEJIETFSA-N	(2S)-7-hydroxy-8-[(1Z)-3-hydroxy-3-methylbut-1-en-1-yl]-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydro-4H-chromen-4-one		chebi:38749	chebi:38738	chebi:26878		pmid	21510635;	;formula	C21H22O6;	;reaxys	21534248
chebi:59424				bromophenol blue		669.96100	3',3'',5',5''-tetrabromophenolsulfonephthalein	bromophenol blue, sultone form	4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2,6-dibromophenol)	3',3'',5',5''-tetrabromophenolsulfophthalein	Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1	UDSAIICHUKSCKT-UHFFFAOYSA-N	InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H	C19H10Br4O5S		chebi:38094		cas	115-39-9;	;beilstein	61698;	;formula	C19H10Br4O5S
chebi:81350				Lappaol D		C31H36O10	HDTODGZKAUQBPM-UHFFFAOYSA-N	COc1cc(ccc1O)C(O)C(CO)c1cc(CC2C(Cc3ccc(OC)c(OC)c3)COC2=O)cc(OC)c1O	InChI=1S/C31H36O10/c1-37-25-8-5-17(12-27(25)39-3)9-20-16-41-31(36)21(20)10-18-11-22(30(35)28(13-18)40-4)23(15-32)29(34)19-6-7-24(33)26(14-19)38-2/h5-8,11-14,20-21,23,29,32-35H,9-10,15-16H2,1-4H3	568.61150				kegg	C17812;	;formula	C31H36O10
chebi:110059				N-[[(2S,3S)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		431.526	C23H33N3O5	AMHLQJBMVIBTQJ-TWOQFEAHSA-N	InChI=1S/C23H33N3O5/c1-15-11-26(16(2)13-27)23(29)19-9-18(17-7-5-6-8-17)10-24-22(19)31-20(15)12-25(3)21(28)14-30-4/h7,9-10,15-16,20,27H,5-6,8,11-14H2,1-4H3/t15-,16-,20+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)COC)[C@@H](C)CO		chebi:35618		lincs	LSM-21486;	;formula	C23H33N3O5
chebi:83393				silthiofam		N-allyl-4,5-dimethyl-2-(trimethylsilyl)thiophene-3-carboxamide	267.46200	MXMXHPPIGKYTAR-UHFFFAOYSA-N	Silthiopham	4,5-dimethyl-N-(2-propen-1-yl)-2-(trimethylsilyl)thiophene-3-carboxamide	4,5-dimethyl-N-2-propenyl-2-(trimethylsilyl)-3-thiophenecarboxamide	InChI=1S/C13H21NOSSi/c1-7-8-14-12(15)11-9(2)10(3)16-13(11)17(4,5)6/h7H,1,8H2,2-6H3,(H,14,15)	Cc1sc(c(C(=O)NCC=C)c1C)[Si](C)(C)C	4,5-dimethyl-N-2-propen-1-yl-2-(trimethylsilyl)-3-thiophenecarboxamide	C13H21NOSSi		chebi:29347		pesticides	silthiofam;	;formula	C13H21NOSSi;	;cas	175217-20-6;	;patent	WO2011108759;	;pmid	22411909	24432637;	;reaxys	11343631
chebi:131546				N-substituted pyrraline		N-substituted pyrralines	C=1C=C(C(=O)[H])N(C1CO)*	124.118	C6H6NO2R		chebi:17478	chebi:33857		formula	C6H6NO2R
chebi:86708				lignin cw compound-2007		298.120509056	InChI=1S/C18H18O4/c1-21-17-11-13(7-9-15(17)19)5-3-4-6-14-8-10-16(20)18(12-14)22-2/h3-12,19-20H,1-2H3/b5-3+,6-4+	COC=1C=C(/C=C/C=C/C=2C=CC(=C(C2)OC)O)C=CC1O	C18H18O4	KKBPAPCYIJKREN-GGWOSOGESA-N		chebi:51683		formula	C18H18O4
chebi:64487				N-(9Z-hexadecenoyl)sphingosine-1-phosphocholine		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\\C=C/CCCCCC	OAHFTKWSJGVMTG-MBIABJCFSA-N	701.01220	SM(d18:1/16:1)	SM(34:2)	N-(9Z-hexadecenoyl)-sphing-4-enine-1-phosphocholine	InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,30,32,37-38,42H,6-16,18,20-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b19-17-,32-30+/t37-,38+/m0/s1	(2S,3R,4E)-2-[(9Z)-hexadec-9-enoylamino]-3-hydroxyoctadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate	C39H77N2O6P		chebi:85592		pmid	19347970;	;formula	C39H77N2O6P;	;lipid_maps_instance	LMSP03010041
chebi:126582				4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(1-oxo-2-phenylethyl)amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		559.654	NFIXFXCEHGPRBV-UETOGOEVSA-N	C32H37N3O6	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	InChI=1S/C32H37N3O6/c1-21-17-35(22(2)20-36)31(38)27-16-26(33-30(37)15-23-7-5-4-6-8-23)13-14-28(27)41-29(21)19-34(3)18-24-9-11-25(12-10-24)32(39)40/h4-14,16,21-22,29,36H,15,17-20H2,1-3H3,(H,33,37)(H,39,40)/t21-,22+,29-/m1/s1		chebi:22160		lincs	LSM-38146;	;formula	C32H37N3O6
chebi:24130				furostan		[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C(CCC(C)C)O2	InChI=1S/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3/t18-,19?,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1	CTYOUOHIEXEYAW-ACOCQKODSA-N	386.65354	furostan	C27H46O				formula	C27H46O
chebi:24995				lactam		lactam	lactams	Laktame	Laktam		chebi:37622		formula	
chebi:70677				Euscaphic acid C		[H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@@](C)(O)[C@@]53[H])C(O)=O)[C@@]1(C)C[C@@H](O)[C@@H](O)C2(C)C	486.68320	C30H46O5	FJBWUBWZSSBDEN-XVNGACRRSA-N	2alpha,3alpha,19alpha-trihydroxy-13alpha,27-cyclours-11-en-28-oic acid	InChI=1S/C30H46O5/c1-17-7-11-28(23(33)34)13-14-30-16-29(30,22(28)27(17,6)35)12-9-20-25(4)15-18(31)21(32)24(2,3)19(25)8-10-26(20,30)5/h9,12,17-22,31-32,35H,7-8,10-11,13-16H2,1-6H3,(H,33,34)/t17-,18-,19+,20-,21-,22-,25+,26-,27-,28+,29-,30-/m1/s1	2alpha,3alpha-dihydroxyeuscaphic acid A				formula	C30H46O5
chebi:7809				oxacillin		6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanic acid	(2S,5R,6R)-3,3-dimethyl-6-{[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	C19H19N3O5S	oxazocillin	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C(O)=O	2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylic acid	(5-methyl-3-phenyl-4-isoxazolyl)penicillin	401.43600	InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1	5-methyl-3-phenyl-4-isoxazolyl-penicillin	Oxacillin	UWYHMGVUTGAWSP-JKIFEVAISA-N		chebi:17334		wikipedia	Oxacillin;	;cas	66-79-5;	;lincs	LSM-6005;	;kegg	C07334	D08307;	;hmdb	HMDB14851;	;formula	C19H19N3O5S;	;drugbank	DB00713;	;beilstein	1093589;	;patent	US2996501;	;pmid	14010809	20407237	8566082	24936596	24295979;	;reaxys	1093589
chebi:108928				3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxo-3-pyrido[1,2-a]pyrimidinyl]-2-(4-chlorophenyl)sulfonyl-2-propenenitrile		CC1=CC=CN2C1=NC(=C(C2=O)C=C(C#N)S(=O)(=O)C3=CC=C(C=C3)Cl)OC4=CC(=C(C=C4)Cl)C	526.393	C25H17Cl2N3O4S	InChI=1S/C25H17Cl2N3O4S/c1-15-4-3-11-30-23(15)29-24(34-18-7-10-22(27)16(2)12-18)21(25(30)31)13-20(14-28)35(32,33)19-8-5-17(26)6-9-19/h3-13H,1-2H3	JCJDJFGFPSSNLX-UHFFFAOYSA-N		chebi:35618		lincs	LSM-20326;	;formula	C25H17Cl2N3O4S
chebi:81029				Alanylclavam		KCAIYJDHLVYANU-VPLCAKHXSA-N	200.19190	C8H12N2O4	N[C@@H](C[C@H]1CN2[C@H](CC2=O)O1)C(O)=O	InChI=1S/C8H12N2O4/c9-5(8(12)13)1-4-3-10-6(11)2-7(10)14-4/h4-5,7H,1-3,9H2,(H,12,13)/t4-,5-,7-/m0/s1				kegg	C17360;	;formula	C8H12N2O4
chebi:112781				N-(3,5-dimethylphenyl)-4-(3-methoxyphenyl)-1-piperazinecarbothioamide		QKZLPIJCCJKBPE-UHFFFAOYSA-N	CC1=CC(=CC(=C1)NC(=S)N2CCN(CC2)C3=CC(=CC=C3)OC)C	InChI=1S/C20H25N3OS/c1-15-11-16(2)13-17(12-15)21-20(25)23-9-7-22(8-10-23)18-5-4-6-19(14-18)24-3/h4-6,11-14H,7-10H2,1-3H3,(H,21,25)	355.499	C20H25N3OS				lincs	LSM-24191;	;formula	C20H25N3OS
chebi:100918				N-[(5R,6S,9R)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C25H40N4O5	InChI=1S/C25H40N4O5/c1-8-9-23(30)26-19-10-11-20-21(12-19)34-16-18(3)29(24(31)15-27(4)5)13-17(2)22(33-7)14-28(6)25(20)32/h10-12,17-18,22H,8-9,13-16H2,1-7H3,(H,26,30)/t17-,18+,22-/m0/s1	476.610	REUNTGUOEHKOBZ-SVMVAKDDSA-N	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)CN(C)C)C)OC)C		chebi:24995		lincs	LSM-12292;	;formula	C25H40N4O5
chebi:116129				3-(2,2-dimethoxyethyl)-4-phenyl-1H-1,2,4-triazole-5-thione		C12H15N3O2S	265.333	InChI=1S/C12H15N3O2S/c1-16-11(17-2)8-10-13-14-12(18)15(10)9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3,(H,14,18)	COC(CC1=NNC(=S)N1C2=CC=CC=C2)OC	RLKLOQQUNLJRGE-UHFFFAOYSA-N				lincs	LSM-27585;	;formula	C12H15N3O2S
chebi:88685				LysoPC(20:1(11Z))		LysoPC(20:1/0:0)	LysoPC(20:1w9/0:0)	LyPC(20:1n9/0:0)	549.722	LysoPC(20:1n9/0:0)	LPC(20:1/0:0)	InChI=1S/C28H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h12-13,27,30H,5-11,14-26H2,1-4H3/b13-12-/t27-/m1/s1	LPC(20:1)	Lysophosphatidylcholine(20:1w9/0:0)	C28H56NO7P	Lysophosphatidylcholine(20:1)	Lysophosphatidylcholine(20:1/0:0)	LPC(20:1n9/0:0)	1-Eicosenoyl-glycero-3-phosphocholine	LPC(20:1w9/0:0)	LysoPC(20:1)	LyPC(20:1/0:0)	YYSFWGQAKJTHRE-MEOKJUQFSA-N	LyPC(20:1w9/0:0)	(2-{[(2R)-2-hydroxy-3-[(11Z)-icos-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	C([C@](COC(CCCCCCCCC/C=C\\CCCCCCCC)=O)([H])O)OP([O-])(=O)OCC[N+](C)(C)C	LyPC(20:1)	Lysophosphatidylcholine(20:1n9/0:0)		chebi:60479		wikipedia	Lecithin;	;hmdb	HMDB10391;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C28H56NO7P;	;pmid	18953024
chebi:61340				1-hexyl-3-methylimidazolium chloride		InChI=1S/C10H19N2.ClH/c1-3-4-5-6-7-12-9-8-11(2)10-12;/h8-10H,3-7H2,1-2H3;1H/q+1;/p-1	202.72400	NKRASMXHSQKLHA-UHFFFAOYSA-M	[Cl-].CCCCCCn1cc[n+](C)c1	1-hexyl-3-methyl-1H-imidazol-3-ium chloride	C10H19ClN2				reaxys	8356525;	;formula	C10H19ClN2
chebi:46625				muonium chloride		ClMu	MuCl	muonium chloride	Cl*	35.45270				formula	ClMu
chebi:95137				N-[2-chloro-1-[3,4,5-trihydroxy-6-(methylthio)-2-oxanyl]propyl]-1-methyl-4-propyl-2-pyrrolidinecarboxamide		KDLRVYVGXIQJDK-UHFFFAOYSA-N	C18H33ClN2O5S	424.985	CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl	InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)				lincs	LSM-6406;	;formula	C18H33ClN2O5S
chebi:81334				3,5-Dimethoxyallylbenzene		C11H14O2	InChI=1S/C11H14O2/c1-4-5-9-6-10(12-2)8-11(7-9)13-3/h4,6-8H,1,5H2,2-3H3	NOYCNNBWHOVQFR-UHFFFAOYSA-N	COc1cc(CC=C)cc(OC)c1	178.22770				kegg	C17782;	;formula	C11H14O2
chebi:30023		chebi:15085	chebi:26680		trans-sinapate		C11H11O5	COc1cc(cc(OC)c1O)\\C=C\\C([O-])=O	223.20204	(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate	InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/p-1/b4-3+	sinapate	Sinapate	PCMORTLOPMLEFB-ONEGZZNKSA-M	3,5-dimethoxy-4-hydroxycinnamate		chebi:36091		formula	C11H11O5
chebi:86865				lignin cw compound-3053		XLKSWQITVIPHGD-LCYFTJDESA-N	332.12598835999995	InChI=1S/C18H20O6/c1-21-15-5-4-6-16(22-2)18(15)24-13(11-19)9-12-7-8-14(20)17(10-12)23-3/h4-10,19-20H,11H2,1-3H3/b13-9-	C18H20O6	COC=1C=CC=C(C1O/C(=C\\C=2C=CC(=C(C2)OC)O)/CO)OC		chebi:51683		formula	C18H20O6
chebi:24228				geranylfarnesyl diphosphate		geranylfarnesyl diphosphates		chebi:37531		
chebi:30969		chebi:2954	chebi:24004		aziridine		43.06784	NOWKCMXCCJGMRR-UHFFFAOYSA-N	ethyleneimine	aziridine	C2H5N	ethylenimine	C1CN1	azacyclopropane	InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2	dimethyleneimine	EI	Aziridine				cas	151-56-4;	;beilstein	102380;	;kegg	C11687;	;gmelin	616;	;formula	C2H5N
chebi:72737				lysophosphatidylcholine 17:0		LPC(17:0)	PC 17:0_0.0	LPC 17:0	LysoPC(17:0)	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	C25H52NO7P	509.3481	Lysophosphatidylcholine(17:0)		chebi:60479		pmid	22882828;	;formula	C25H52NO7P
chebi:130329				1-[(2S,3R,4S)-2-[(cyclobutylmethylamino)methyl]-4-(hydroxymethyl)-3-phenyl-1-azetidinyl]-2-(3-pyridinyl)ethanone		C23H29N3O2	SGKWCGWZPXXLRV-MQSCRBSSSA-N	C1CC(C1)CNC[C@@H]2[C@H]([C@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4	InChI=1S/C23H29N3O2/c27-16-21-23(19-9-2-1-3-10-19)20(15-25-13-17-6-4-7-17)26(21)22(28)12-18-8-5-11-24-14-18/h1-3,5,8-11,14,17,20-21,23,25,27H,4,6-7,12-13,15-16H2/t20-,21-,23-/m1/s1	379.496				lincs	LSM-41878;	;formula	C23H29N3O2
chebi:123154				N-[3-(diethylamino)propyl]-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazo]-4-oxobutanamide		426.516	AALPWUGBAOXTOC-UHFFFAOYSA-N	C21H30N8O2	InChI=1S/C21H30N8O2/c1-4-28(5-2)14-8-13-22-18(30)11-12-19(31)25-26-21-24-17-10-7-6-9-16(17)20-23-15(3)27-29(20)21/h6-7,9-10H,4-5,8,11-14H2,1-3H3,(H,22,30)(H,24,26)(H,25,31)	CCN(CC)CCCNC(=O)CCC(=O)NNC1=NC2=CC=CC=C2C3=NC(=NN31)C				lincs	LSM-34596;	;formula	C21H30N8O2
chebi:5960				Irehine		UJGXCOFZMJCRLN-VBFLNORGSA-N	C23H39NO	345.563	InChI=1S/C23H39NO/c1-15(24(4)5)19-8-9-20-18-7-6-16-14-17(25)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,15,17-21,25H,7-14H2,1-5H3/t15-,17-,18-,19+,20-,21-,22-,23+/m0/s1	Irehine	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C				cas	2309-39-9;	;kegg	C10810;	;knapsack	C00002252;	;formula	C23H39NO
chebi:100658				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		480.964	LWPDCVYPXSZOFH-HOQQESESSA-N	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl	C22H25ClN2O6S	InChI=1S/C22H25ClN2O6S/c1-32(28,29)25-15-6-7-19-17(8-15)18-9-16(30-20(12-26)22(18)31-19)10-21(27)24-11-13-2-4-14(23)5-3-13/h2-8,16,18,20,22,25-26H,9-12H2,1H3,(H,24,27)/t16-,18+,20-,22-/m1/s1		chebi:35358		lincs	LSM-12032;	;formula	C22H25ClN2O6S
chebi:125906				N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		CJOIYZPSQGIVSU-KSMMKXTCSA-N	389.489	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C)[C@H](C)CO	InChI=1S/C21H31N3O4/c1-13-10-24(14(2)12-25)21(27)17-9-16(22-20(26)15-5-6-15)7-8-18(17)28-19(13)11-23(3)4/h7-9,13-15,19,25H,5-6,10-12H2,1-4H3,(H,22,26)/t13-,14+,19-/m0/s1	C21H31N3O4				lincs	LSM-37473;	;formula	C21H31N3O4
chebi:17108		chebi:12915	chebi:20914	chebi:4103		D-arabinose		D-arabinose	D-Ara	D-arabino-pentose	150.12990	C5H10O5	D-Arabinose		chebi:22599		cas	10323-20-3;	;kegg	C00216;	;formula	C5H10O5
chebi:79048				L-glucuronic acid				chebi:24298		
chebi:38668				purinecarboxylate		purinecarboxylates		chebi:35757		
chebi:17012		chebi:21620	chebi:7214		N-acetylneuraminic acid		5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid	acidium aceneuramicum	InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1	Aceneuramic acid	Neu5Ac	N-Acetylneuraminic acid	acido aceneuramico	309.26990	aceneuramic acid	5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid	NeuAc	acide aceneuramique	C11H19NO9	[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO	SQVRNKJHWKZAKO-LUWBGTNYSA-N	O-sialic acid		chebi:21622		wikipedia	N-acetylneuraminic_acid;	;cas	131-48-6;	;kegg	C00270;	;formula	C11H19NO9;	;beilstein	2951361;	;reaxys	1398688;	;knapsack	C00019584;	;pmid	18487279	16209099	19329108	7508418	14960498	16624269
chebi:85968				BNPS-skatole		3-bromo-3-methyl-2-(2-nitrophenylthio)-3H-indole	3-bromo-3-methyl-2-[(2-nitrophenyl)sulfanyl]-3H-indole	C15H11BrN2O2S	CC1(Br)C(Sc2ccccc2[N+]([O-])=O)=Nc2ccccc12	363.22900	3-bromo-3-methyl-2-(2-nitrophenyl)sulfanylindole	BXTVQNYQYUTQAZ-UHFFFAOYSA-N	2-(2-nitrophenyl)-3-methyl-3-bromoindolenine	Bnps-skatole	InChI=1S/C15H11BrN2O2S/c1-15(16)10-6-2-3-7-11(10)17-14(15)21-13-9-5-4-8-12(13)18(19)20/h2-9H,1H3		chebi:35683		cas	27933-36-4;	;pmid	23014422	7396860	7115782	105078	25759021	10071923	16306230	6767558;	;formula	C15H11BrN2O2S;	;reaxys	1491457
chebi:61648				alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer		C65H112N3O37R	Fucalpha1->2Galbeta1->4GlcNAcbeta1->3Galbeta1->4GlcNAcbeta1->3Galbeta1->4Glcbetal->Cer	N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphing-4-enine	1542.61720	VI2Fuc-nLc6	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O	N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	(Gal)3 (Glc)1 (GlcNAc)2 (LFuc)1 (Cer)1	alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer		chebi:24121	chebi:36640		kegg	G00071;	;pmid	1698257	60462	3944091;	;formula	C65H112N3O37R
chebi:31034				(S)-DNPA		HHXSOTFPYPQSBU-NSHDSACASA-N	286.27940	CC1=C2C(C[C@@H](CC(O)=O)O1)=Cc1cccc(O)c1C2=O	C16H14O5	[(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-naphtho[2,3-c]pyran-3-yl]acetic acid	4-Dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naphtho[2,3-c]pyran-3-acetic acid	InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/t11-/m0/s1		chebi:25384	chebi:3992	chebi:76224		pdbechem	SDN;	;kegg	C12434;	;reaxys	8278101;	;formula	C16H14O5;	;metacyc	CPD1A0-6111
chebi:110271				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	JUGVVXKOEIJUBH-CYSUVHFBSA-N	InChI=1S/C27H32N2O5/c1-16(18-5-3-2-4-6-18)28-26(32)14-20-13-22-21-12-19(29-25(31)11-17-7-8-17)9-10-23(21)34-27(22)24(15-30)33-20/h2-6,9-10,12,16-17,20,22,24,27,30H,7-8,11,13-15H2,1H3,(H,28,32)(H,29,31)/t16-,20-,22-,24-,27+/m1/s1	464.554	C27H32N2O5				lincs	LSM-21720;	;formula	C27H32N2O5
chebi:103319				LSM-14663		C23H27N3O4	InChI=1S/C23H27N3O4/c1-3-5-15-8-9-19-20-17(12-26(19)23(15)29)18(13-27)21(25-20)22(28)24-11-14-6-4-7-16(10-14)30-2/h3-10,17-18,20-21,25,27H,11-13H2,1-2H3,(H,24,28)/t17-,18-,20+,21-/m0/s1	409.479	NWTIRCSUWOGELC-MMKMLUHNSA-N	CC=CC1=CC=C2[C@H]3[C@@H](CN2C1=O)[C@@H]([C@H](N3)C(=O)NCC4=CC(=CC=C4)OC)CO		chebi:22475		lincs	LSM-14663;	;formula	C23H27N3O4
chebi:95348				LSM-6721		InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3	470.599	CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)CO	C28H38O6	DBRXOUCRJQVYJQ-UHFFFAOYSA-N		chebi:74716		lincs	LSM-6721;	;formula	C28H38O6
chebi:52334				rhodamine B		Basic Violet 10	Basic Rose Extract	Brilliant Pink B	Acid Brilliant Pink B	Tetraethylrhodamine	479.01000	Basonyl Red 545	Symulex Magenta F	InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H	C.I. 45170	C28H31ClN2O3	N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium chloride	Rheonine B	PYWVYCXTNDRMGF-UHFFFAOYSA-N	Edicol Suppa Rose BS	[Cl-].CCN(CC)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC	Violet zasadita 10	Basic Rose Red	Calcozine Red BX				cas	81-88-9;	;kegg	C19517;	;pmid	26041175	25308672	25839973	16857766	25240956	26369164	25633643	26179418	8648087	25383763	26196932	12038137	25702995;	;formula	C28H31ClN2O3;	;reaxys	22746909
chebi:18022		chebi:15234	chebi:26954	chebi:24926	chebi:45576		thiocyanate		rhodanide	CNS	N#C-S(-)	THIOCYANATE ION	Thiozyanat	58.08344	InChI=1S/CHNS/c2-1-3/h3H/p-1	Rhodanid	thiocyanate	nitridothiocarbonate(1-)	[S-C#N](-)	nitridosulfidocarbonate(1-)	NCS-	SCN(-)	thiocyanate ion (1-)	nitridothiocarbonate(IV)	[S-]C#N	ZMZDMBWJUHKJPS-UHFFFAOYSA-M				beilstein	1901207;	;pdbechem	SCN;	;formula	CNS;	;gmelin	1089;	;um-bbd_compid	c0560;	;cas	302-04-5
chebi:131586				phosphatidylethanolamine 41:5 zwitterion		808.1189	C46H82NO8P	phosphatidylethanolamine(41:5) zwitterion	PE 41:5 zwitterion	PE(41:5) zwitterion	[C@@H](COC(=O)*)(COP(OCC[NH3+])(=O)[O-])OC(=O)*		chebi:64612		pmid	25502724;	;formula	C46H82NO8P
chebi:116538				2-[7-chloro-2,3-dioxo-4-(phenylmethyl)-1-quinoxalinyl]-N-(3-fluorophenyl)acetamide		InChI=1S/C23H17ClFN3O3/c24-16-9-10-19-20(11-16)28(14-21(29)26-18-8-4-7-17(25)12-18)23(31)22(30)27(19)13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,26,29)	437.852	NTZFMUWFXFTZDP-UHFFFAOYSA-N	C23H17ClFN3O3	C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)Cl)N(C(=O)C2=O)CC(=O)NC4=CC(=CC=C4)F				lincs	LSM-27993;	;formula	C23H17ClFN3O3
chebi:25387				monohydroxyacetophenone		monohydroxyacetophenones		chebi:24668		formula	
chebi:71741				phosphatidylethanolamine 40:1 zwitterion		C45H88NO8P	PE(40:1)	802.1559	phosphatidylethanolamine(40:1)	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PE 40:1		chebi:64612		formula	C45H88NO8P
chebi:74293				(21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(21Z,24Z,27Z,30Z)-3-oxohexatriaconta-21,24,27,30-tetraenoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	C36:4(omega-6)-CoA(4-)	all-cis-(omega-6)-hexatriacontatetraenoyl-CoA(4-)	1274.37900	C57H94N7O17P3S	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA	FLEXVBLUUFFABO-GEMDTXPYSA-J	InChI=1S/C57H98N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h8-9,11-12,14-15,17-18,44-46,50-52,56,67-68H,4-7,10,13,16,19-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-4/b9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1	(21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-coenzyme A(4-)		chebi:77330		formula	C57H94N7O17P3S
chebi:86392				4-guanidinobutanoate		C5H10N3O2	4-carbamimidamidobutanoate	144.15230	NC(=N)NCCCC([O-])=O	TUHVEAJXIMEOSA-UHFFFAOYSA-M	InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)/p-1		chebi:35757		formula	C5H10N3O2
chebi:117411				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C25H29N3O5	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=N5	451.516	XVGJFJFVLUTQTK-NARIEAHCSA-N	InChI=1S/C25H29N3O5/c29-14-22-25-20(11-18(32-22)12-23(30)27-13-17-3-1-2-8-26-17)19-10-16(6-7-21(19)33-25)28-24(31)9-15-4-5-15/h1-3,6-8,10,15,18,20,22,25,29H,4-5,9,11-14H2,(H,27,30)(H,28,31)/t18-,20-,22+,25+/m1/s1				lincs	LSM-28860;	;formula	C25H29N3O5
chebi:59062				polymyxin		polymyxins	polymixin	polymycin		chebi:24533	chebi:46895		formula	
chebi:105672				2,2-dimethyl-N-[[2-(4-methyl-1-piperidinyl)anilino]-sulfanylidenemethyl]propanamide		333.493	InChI=1S/C18H27N3OS/c1-13-9-11-21(12-10-13)15-8-6-5-7-14(15)19-17(23)20-16(22)18(2,3)4/h5-8,13H,9-12H2,1-4H3,(H2,19,20,22,23)	C18H27N3OS	CC1CCN(CC1)C2=CC=CC=C2NC(=S)NC(=O)C(C)(C)C	QXDHZSDBHOMNNW-UHFFFAOYSA-N				lincs	LSM-17035;	;formula	C18H27N3OS
chebi:117880				1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C31H44N4O7	InChI=1S/C31H44N4O7/c1-20-16-35(21(2)18-36)30(37)25-14-23(32-31(38)33-24-10-12-27-28(15-24)41-19-40-27)9-11-26(25)42-22(3)8-6-7-13-39-29(20)17-34(4)5/h9-12,14-15,20-22,29,36H,6-8,13,16-19H2,1-5H3,(H2,32,33,38)/t20-,21-,22-,29+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C	584.705	BFYBBBSDVFDXJC-GFGAIRHFSA-N		chebi:24995		lincs	LSM-29329;	;formula	C31H44N4O7
chebi:127656				(2S)-2-[(4S,5S)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C20H31N3O4S/c1-15-13-23(16(2)14-24)28(25,26)20-9-8-17(7-6-10-22(4)5)11-18(20)27-19(15)12-21-3/h8-9,11,15-16,19,21,24H,10,12-14H2,1-5H3/t15-,16-,19+/m0/s1	409.545	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CNC)[C@@H](C)CO	C20H31N3O4S	YIDCJSIMEGPZQS-TXPKVOOTSA-N		chebi:35618		lincs	LSM-39213;	;formula	C20H31N3O4S
chebi:100701				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		HZYAIKCNCGBDKG-MBVGZTCASA-N	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=C(C=C6)OC7=CC=CC=C7	608.639	C35H32N2O8	InChI=1S/C35H32N2O8/c38-19-32-34-28(27-15-23(9-13-29(27)45-34)37-35(40)22-8-12-30-31(14-22)42-20-41-30)16-26(44-32)17-33(39)36-18-21-6-10-25(11-7-21)43-24-4-2-1-3-5-24/h1-15,26,28,32,34,38H,16-20H2,(H,36,39)(H,37,40)/t26-,28-,32-,34+/m0/s1		chebi:35618		lincs	LSM-12075;	;formula	C35H32N2O8
chebi:62905				ethyl-UTP		ethyl uridine triphosphate	monoethyl uridine-triphosphate	512.19420	uridine 5'-(P(3)-ethyl trihydrogen triphosphate)	InChI=1S/C11H19N2O15P3/c1-2-24-29(18,19)27-31(22,23)28-30(20,21)25-5-6-8(15)9(16)10(26-6)13-4-3-7(14)12-11(13)17/h3-4,6,8-10,15-16H,2,5H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H,12,14,17)/t6-,8-,9-,10-/m1/s1	CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	gamma-monoethyl uridine triphosphate	C11H19N2O15P3	gamma-ethyl uridine triphosphate	VBLILPGVFNLIGX-PEBGCTIMSA-N				patent	US5639653;	;pmid	7753173;	;formula	C11H19N2O15P3;	;reaxys	14951955
chebi:84748				alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo		InChI=1S/C28H46N4O17/c1-9-14(30-6-34)18(38)22(25(42)43-9)47-27-24(20(40)16(32-8-36)11(3)45-27)49-28-23(19(39)15(31-7-35)12(4)46-28)48-26-21(41)17(37)13(29-5-33)10(2)44-26/h5-28,37-42H,1-4H3,(H,29,33)(H,30,34)(H,31,35)(H,32,36)/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-/m1/s1	[2)-Rhap4NFo-(1->]4	710.68140	4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-->D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranose	C28H46N4O17	MAJAOMXGMYDFBX-PSONJQQMSA-N	[->2)-Rha4NFo(1-]4	4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranose	N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosamine	alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo	[->2)-Rhap4NFo-(1-]4	C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O				pmid	25263136;	;formula	C28H46N4O17
chebi:117279				2-[(1R,3S,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		C27H40N4O5	InChI=1S/C27H40N4O5/c32-17-24-26-22(15-20(35-24)16-25(33)28-10-13-31-11-4-1-5-12-31)21-14-19(8-9-23(21)36-26)30-27(34)29-18-6-2-3-7-18/h8-9,14,18,20,22,24,26,32H,1-7,10-13,15-17H2,(H,28,33)(H2,29,30,34)/t20-,22+,24+,26-/m0/s1	500.631	C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5	GOWTXMJXNJEOKH-RXDHMRHRSA-N				lincs	LSM-28728;	;formula	C27H40N4O5
chebi:126691				N-[[(3R,9R,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	706.215	C32H43ClF3N3O7S	HICHWNNNCJDVID-KUFVDZEESA-N	InChI=1S/C32H43ClF3N3O7S/c1-21-18-39(22(2)20-40)31(42)27-17-25(37-47(43,44)26-11-8-24(33)9-12-26)10-13-28(27)46-23(3)7-5-6-16-45-29(21)19-38(4)30(41)14-15-32(34,35)36/h8-13,17,21-23,29,37,40H,5-7,14-16,18-20H2,1-4H3/t21-,22+,23+,29-/m0/s1		chebi:24995		lincs	LSM-38254;	;formula	C32H43ClF3N3O7S
chebi:62809				trans-heme d hydroxychlorin gamma-spirolactone(1-)		Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC([O-])=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@@]1(CCC(=O)O1)[C@@]3(C)O	{3-[(2SR,5'SR)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa(4)N(21'),N(22'),N(23'),N(24')]propanoato(3-)}ferrate(1-)	631.47900	C34H31FeN4O5	HMYRFFHHXXPRDI-GFLYYBHISA-L	InChI=1S/C34H33N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H2-,35,36,37,38,39,40);/q-1;+2/p-2/t33-,34-;/m0./s1		chebi:35757		pmid	8621527;	;formula	C34H31FeN4O5
chebi:96354				N-[[(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyrazinecarboxamide		480.560	InChI=1S/C25H32N6O4/c1-17-14-31(18(2)16-32)24(33)20-11-19(7-6-10-29(3)4)12-28-23(20)35-22(17)15-30(5)25(34)21-13-26-8-9-27-21/h8-9,11-13,17-18,22,32H,10,14-16H2,1-5H3/t17-,18-,22-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)C(=O)C3=NC=CN=C3)[C@@H](C)CO	GDMNEEJFLGDCSP-SPEDKVCISA-N	C25H32N6O4		chebi:37622		lincs	LSM-7733;	;formula	C25H32N6O4
chebi:129453				cyclobutyl-[(2R,3R)-2-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone		BMHXABSJKWWWIL-VQTJNVASSA-N	C1CC(C1)C(=O)N2CC3(C2)[C@@H]([C@@H](N3C(=O)C4=CC=CC=N4)CO)C5=CC=CC=C5	InChI=1S/C23H25N3O3/c27-13-19-20(16-7-2-1-3-8-16)23(14-25(15-23)21(28)17-9-6-10-17)26(19)22(29)18-11-4-5-12-24-18/h1-5,7-8,11-12,17,19-20,27H,6,9-10,13-15H2/t19-,20+/m0/s1	391.464	C23H25N3O3				lincs	LSM-41004;	;formula	C23H25N3O3
chebi:107813				5-methyl-4-[(2-oxo-1-benzopyran-7-yl)oxymethyl]-2-furancarboxylic acid methyl ester		InChI=1S/C17H14O6/c1-10-12(7-15(22-10)17(19)20-2)9-21-13-5-3-11-4-6-16(18)23-14(11)8-13/h3-8H,9H2,1-2H3	C17H14O6	CC1=C(C=C(O1)C(=O)OC)COC2=CC3=C(C=C2)C=CC(=O)O3	314.290	KNHUIZIJONLTBX-UHFFFAOYSA-N				lincs	LSM-19190;	;formula	C17H14O6
chebi:75466				1-palmitoyl-2-oleoyl-sn-glycerol		YEJYLHKQOBOSCP-OZKTZCCCSA-N	DG(16:0/18:1/0:0)	InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17-/t35-/m0/s1	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1-hexadecanoyl-2-(9Z)-octadecenoyl-sn-glycerol	DG (16:0/18:1(n-9)/0:0)	DG(16:0/18:1(9Z)/0:0)	C37H70O5	(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate	594.94870		chebi:17815	chebi:75585		kegg	C13861;	;hmdb	HMDB07102;	;formula	C37H70O5;	;lipid_maps_instance	LMGL02010006;	;cas	3123-73-7;	;reaxys	4827950
chebi:133672		chebi:90004		1-(1Z-hexadecenyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine		PC(P-16:0/16:0)	1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)	GPC(P-16:0/16:0)	InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32,35,39H,6-31,33-34,36-38H2,1-5H3/b35-32-/t39-/m1/s1	[C@@H](CO/C=C\\CCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(CCCCCCCCCCCCCCC)=O	718.041	(2R)-2-(hexadecanoyloxy)-3-{[(1Z)-hexadec-1-en-1-yl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	1-(1-Enyl-palmitoyl)-2-palmitoyl-sn-glycero-3-phosphocholine	1-(1Z-hexadecenyl)-2-palmitoyl-sn-glycero-3-phosphocholine	1-(1-enyl-palmitoyl)-2-palmitoyl-GPC	PEWXKAOBUSBJLD-MCBGMKGZSA-N	C40H80NO7P		chebi:77286		pmid	24023812;	;hmdb	HMDB11206;	;reaxys	9539225;	;formula	C40H80NO7P	718.041;	;lipid_maps_instance	LMGP01030025
chebi:123190				3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyridinyl)propanamide		354.361	InChI=1S/C18H18N4O4/c1-24-14-6-5-12(10-15(14)25-2)18-21-17(26-22-18)8-7-16(23)20-13-4-3-9-19-11-13/h3-6,9-11H,7-8H2,1-2H3,(H,20,23)	COC1=C(C=C(C=C1)C2=NOC(=N2)CCC(=O)NC3=CN=CC=C3)OC	C18H18N4O4	INMGIBPBZFWYIO-UHFFFAOYSA-N				lincs	LSM-34632;	;formula	C18H18N4O4
chebi:72567				levobunolol(1+)		levobunolol cation	CC(C)(C)[NH2+]C[C@H](O)COc1cccc2C(=O)CCCc12	IXHBTMCLRNMKHZ-LBPRGKRZSA-O	292.39320	InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1/t12-/m0/s1	C17H26NO3	(2S)-N-tert-butyl-2-hydroxy-3-[(5-oxo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propan-1-aminium				formula	C17H26NO3
chebi:128403				1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-methoxyethanone		C15H20N2O3	InChI=1S/C15H20N2O3/c1-16-7-12-15(10-5-3-4-6-11(10)16)13(8-18)17(12)14(19)9-20-2/h3-6,12-13,15,18H,7-9H2,1-2H3/t12-,13-,15+/m1/s1	276.331	IUTSGSRNULSIQV-NFAWXSAZSA-N	CN1C[C@@H]2[C@@H]([C@H](N2C(=O)COC)CO)C3=CC=CC=C31				lincs	LSM-39958;	;formula	C15H20N2O3
chebi:60206				D-glycero-beta-D-manno-heptose 1,7-bisphosphate		(5R)-5-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]-1-O-phosphono-beta-D-lyxopyranose	C7H16O13P2	[H][C@@]1(O[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O	LMTGTTLGDUACSJ-QTNLNCNHSA-N	InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/t2-,3+,4+,5+,6-,7+/m1/s1	370.14170		chebi:4188		formula	C7H16O13P2
chebi:63872				4-[(1S,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile		C18H15FN4O	InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18-/m0/s1	4-[(1S,2S)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile	SLJZVZKQYSKYNV-ROUUACIJSA-N	O[C@@H](Cc1ccc(F)cc1)[C@H](c1ccc(cc1)C#N)n1cncn1	322.33630		chebi:35681		pmid	16427081;	;formula	C18H15FN4O
chebi:66675				marianoside B		C37H62O6	602.88460	24-methylene-lanoesta-8(9)-ene 3-O-beta-D-glucopyranoside	[H][C@@]1(CC[C@]2(C)C3=C(CC[C@@]2([H])C1(C)C)[C@]1(C)CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC3)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	PHOVCZWDVRTEJJ-SAMWAVPASA-N	(3beta)-24-methylidenelanost-8-en-3-yl beta-D-glucopyranoside	InChI=1S/C37H62O6/c1-21(2)22(3)10-11-23(4)24-14-18-37(9)26-12-13-28-34(5,6)29(16-17-35(28,7)25(26)15-19-36(24,37)8)43-33-32(41)31(40)30(39)27(20-38)42-33/h21,23-24,27-33,38-41H,3,10-20H2,1-2,4-9H3/t23-,24-,27-,28+,29+,30-,31+,32-,33+,35-,36-,37+/m1/s1		chebi:22798		chemspider	9846362;	;reaxys	10321312;	;formula	C37H62O6;	;pmid	16394559
chebi:110471				2-[(1R,3R,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		C22H26N2O6S	FIBNIYVZMCRVDE-HBPKQZLHSA-N	CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4	InChI=1S/C22H26N2O6S/c1-24(2)21(26)12-15-11-18-17-10-14(23-31(27,28)16-6-4-3-5-7-16)8-9-19(17)30-22(18)20(13-25)29-15/h3-10,15,18,20,22-23,25H,11-13H2,1-2H3/t15-,18-,20-,22+/m1/s1	446.519		chebi:35358		lincs	LSM-21918;	;formula	C22H26N2O6S
chebi:71716				phosphatidylethanolamine 32:5		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	PE 32:5	C37H64NO8P	PE(32:5)	phosphatidylethanolamine(32:5)		chebi:64612		formula	C37H64NO8P
chebi:75980				single-stranded DNA polynucleotide		ssDNA polynucleotide		chebi:15986		
chebi:38646				O-beta-D-glucosylzeatin				chebi:38644		formula	
chebi:97916				LSM-9295		InChI=1S/C27H34N4O5/c1-3-12-28-27(35)31-22-14-30-21(11-10-19(26(30)34)16-6-4-9-18(13-16)36-2)24(31)23(20(22)15-32)25(33)29-17-7-5-8-17/h4,6,9-11,13,17,20,22-24,32H,3,5,7-8,12,14-15H2,1-2H3,(H,28,35)(H,29,33)/t20-,22-,23+,24+/m0/s1	CCCNC(=O)N1[C@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)OC)[C@@H]1[C@@H]([C@H]2CO)C(=O)NC5CCC5	C27H34N4O5	BCMXGMGGSHUCMP-IQFVJIFQSA-N	494.584				lincs	LSM-9295;	;formula	C27H34N4O5
chebi:52982		chebi:52981	chebi:59264	chebi:52952		4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp		QLIUTTKWFPAPOF-BUMMBSEUSA-N	4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranose	InChI=1S/C31H55N3O19/c1-11-17(32-26(44)14(38)5-8-35)20(41)23(29(47)49-11)52-31-25(22(43)19(13(3)51-31)34-28(46)16(40)7-10-37)53-30-24(48-4)21(42)18(12(2)50-30)33-27(45)15(39)6-9-36/h11-25,29-31,35-43,47H,5-10H2,1-4H3,(H,32,44)(H,33,45)(H,34,46)/t11-,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23+,24+,25+,29+,30-,31-/m1/s1	4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranose	773.77710	Vibrio Cholerae O1, serotype Ogawa trisaccharide	CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O	C31H55N3O19				pmid	16098493;	;formula	773.77710	C31H55N3O19
chebi:49174				2-hydroxy-3-methylhexadecanoyl-CoA		C38H68N7O18P3S	NOYKDOHWNYIPQD-MYAUCQMWSA-N	3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(2-hydroxy-3-methylhexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)	1035.97018	CCCCCCCCCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C38H68N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)29(47)37(51)67-20-19-40-27(46)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-26-31(62-64(52,53)54)30(48)36(61-26)45-24-44-28-33(39)42-23-43-34(28)45/h23-26,29-32,36,47-49H,5-22H2,1-4H3,(H,40,46)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/t25?,26-,29?,30-,31-,32+,36-/m1/s1	S-(2-hydroxy-3-methylhexadecanoyl)-coenzyme A		chebi:49173		formula	C38H68N7O18P3S
chebi:68930				yadanziolide V		rel-(3R,3aS,4S,5R,6R,6aR,7S,8aR,8bS)-3,5,6-trihydroxy-4-(hydroxymethyl)-7,8b-dimethyl-7-[(2R)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl]decahydro-2H-cyclopenta[ij]isochromen-2-one	CC1=CC(=O)OC1[C@@]1(C)C[C@H]2OC(=O)[C@H](O)[C@H]3[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1[C@@]23C	C19H26O8	382.40490	InChI=1S/C19H26O8/c1-7-4-10(21)27-16(7)18(2)5-9-19(3)11(13(23)17(25)26-9)8(6-20)12(22)14(24)15(18)19/h4,8-9,11-16,20,22-24H,5-6H2,1-3H3/t8-,9-,11-,12-,13-,14+,15-,16+,18+,19+/m1/s1	JEIWLRBHCNVSAV-PLDZXSBHSA-N		chebi:18946	chebi:50523		reaxys	22123614;	;formula	C19H26O8;	;pmid	22070654
chebi:57836				1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-)		C11H13O22P4R2	a 1,2-diacyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)	2,3-bis(alkanoyloxy)propyl (1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonatooxy)cyclohexyl phosphate	[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC([*])=O	621.10280		chebi:62643	chebi:83193		metacyc	PHOSPHATIDYLINOSITOL-345-TRIPHOSPHATE;	;formula	C11H13O22P4R2
chebi:92917				1-[4-(4-tert-butylphenyl)-2-thiazolyl]-4-piperidinecarboxamide		343.488	InChI=1S/C19H25N3OS/c1-19(2,3)15-6-4-13(5-7-15)16-12-24-18(21-16)22-10-8-14(9-11-22)17(20)23/h4-7,12,14H,8-11H2,1-3H3,(H2,20,23)	CC(C)(C)C1=CC=C(C=C1)C2=CSC(=N2)N3CCC(CC3)C(=O)N	LWXJAEVJAMQEMW-UHFFFAOYSA-N	C19H25N3OS		chebi:48592		lincs	LSM-3163;	;formula	C19H25N3OS
chebi:109644				4-[(3-fluorophenyl)methyl-(3-pyridinylmethyl)amino]-4-oxobutanoic acid		CLTYJNKBJYAQSI-UHFFFAOYSA-N	InChI=1S/C17H17FN2O3/c18-15-5-1-3-13(9-15)11-20(16(21)6-7-17(22)23)12-14-4-2-8-19-10-14/h1-5,8-10H,6-7,11-12H2,(H,22,23)	C1=CC(=CC(=C1)F)CN(CC2=CN=CC=C2)C(=O)CCC(=O)O	316.328	C17H17FN2O3				lincs	LSM-21072;	;formula	C17H17FN2O3
chebi:88486				PS(18:2(9Z,12Z)/18:1(9Z))		Phosphatidylserine(18:2n6/18:1n9)	Phosphatidylserine(36:3)	PSer(18:2w6/18:1w9)	PS(36:3)	InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,38-39H,3-10,12,14-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11-,19-17-,20-18-/t38-,39+/m1/s1	PSer(36:3)	PSer(18:2n6/18:1n9)	PS(18:2n6/18:1n9)	Phosphatidylserine(18:2w6/18:1w9)	786.029	(2S)-2-amino-3-({hydroxy[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)propanoic acid	PSer(18:2/18:1)	PS(18:2w6/18:1w9)	Phosphatidylserine(18:2/18:1)	HCMPQQOKSNDTHI-UTJDFHGQSA-N	C42H76NO10P	[H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])(=O)O)(C(O)=O)N	1-Linoleoyl-2-oleoyl-sn-glycero-3-phosphoserine	PS(18:2/18:1)		chebi:18303		hmdb	HMDB12401;	;pmid	20671299;	;formula	C42H76NO10P
chebi:88859				PC(22:4(7Z,10Z,13Z,16Z)/16:0)		InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,27-28,44H,6-13,15,17-19,22,25-26,29-43H2,1-5H3/b16-14-,21-20-,24-23-,28-27-/t44-/m1/s1	PC(38:4)	Phosphatidylcholine(22:4w6/16:0)	GPCho(22:4/16:0)	PC aa C38:4	PC(22:4w6/16:0)	(2-{[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-(hexadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(38:4)	PC(22:4/16:0)	Lecithin	GPCho(22:4w6/16:0)	PC(22:4n6/16:0)	C46H84NO8P	GPCho(38:4)	810.137	C([C@@](COC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	LKZIWAABXRQNGG-JAYRDFRFSA-N	1-Adrenoyl-2-palmitoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(22:4/16:0)	GPCho(22:4n6/16:0)	Phosphatidylcholine(22:4n6/16:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08626;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO8P;	;pmid	24023812
chebi:107210				N-(3,7-dimethylocta-2,6-dienylideneamino)-4-nitrobenzamide		315.368	KILWMCDGYWJBGS-UHFFFAOYSA-N	CC(=CCCC(=CC=NNC(=O)C1=CC=C(C=C1)[N+](=O)[O-])C)C	InChI=1S/C17H21N3O3/c1-13(2)5-4-6-14(3)11-12-18-19-17(21)15-7-9-16(10-8-15)20(22)23/h5,7-12H,4,6H2,1-3H3,(H,19,21)	C17H21N3O3				lincs	LSM-18564;	;formula	C17H21N3O3
chebi:3580				Chartreusin		InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1	PONPPNYZKHNPKZ-RYBWXQSLSA-N	C32H32O14	CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2[C@H](Oc3cccc4c(O)c5c6c(oc(=O)c7c(C)ccc(oc5=O)c67)c34)O[C@H](C)[C@H](O)[C@@H]2O)[C@@H]1O	640.589	Chartreusin				cas	6377-18-0;	;kegg	C09181;	;knapsack	C00002457;	;formula	C32H32O14
chebi:62348				alpha-D-GalpNAc-(1->2)-beta-D-Galp		InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)6(3-17)25-14(7)26-12-11(22)9(20)5(2-16)24-13(12)23/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10-,11+,12-,13-,14-/m1/s1	C14H25NO11	N-acetyl-alpha-D-galactosaminyl-(1->2)-beta-D-galactose	KGSIOYQZUFTKHO-DVOZRKJFSA-N	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->2)-beta-D-galactopyranose	383.34840	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	alpha-D-GalNAc-(1->2)-beta-D-Gal	2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl-(1->2)-beta-D-galactopyranose	2-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-beta-D-galactopyranose	alphaGalNAc(1->2)betaGal				pmid	7521740;	;formula	C14H25NO11
chebi:88625				PI(18:1(9Z)/16:0)		837.071	Phosphatidylinositol(18:1w9/16:0)	PIno(18:1/16:0)	PI(34:1)	Phosphatidylinositol(18:1n9/16:0)	PIno(18:1n9/16:0)	PI(18:1n9/16:0)	Phosphatidylinositol(34:1)	InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/b18-17-/t35-,38?,39-,40?,41?,42?,43-/m1/s1	PI(18:1w9/16:0)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O	Phosphatidylinositol(18:1/16:0)	1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphoinositol	PIno(34:1)	PI(18:1/16:0)	1-(9Z-Octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(18:1w9/16:0)	OMXOIOYCKGNFST-AGORXRROSA-N	[(2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	C43H81O13P		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09834;	;metacyc	Phosphatidylinositols;	;formula	C43H81O13P;	;pmid	20671299
chebi:48253				1r,3t,4t-p-menthane-3,8-diol		rel-(1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol	rel-(1R,2S,5S)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol	C10H20O2		chebi:48250		beilstein	3194675;	;formula	C10H20O2
chebi:68115				Metachromin W		338.44000	QIXSHDMCYJRFNH-UHFFFAOYSA-N	COC1=CC(=O)c2cc(CCC3C(=C)CCCC3(C)C)ccc2C1=O	6-[2-(2,2-Dimethyl-6-methylenecyclohexyl)ethyl]-2-methoxy-1,4-naphthoquinone	C22H26O3	InChI=1S/C22H26O3/c1-14-6-5-11-22(2,3)18(14)10-8-15-7-9-16-17(12-15)19(23)13-20(25-4)21(16)24/h7,9,12-13,18H,1,5-6,8,10-11H2,2-4H3		chebi:132142	chebi:47985		pmid	21513294;	;formula	C22H26O3
chebi:17356		chebi:40645	chebi:981	chebi:11494	chebi:19431		2-acetamidofluorene		2-FAA	CZIHNRWJTSTCEX-UHFFFAOYSA-N	2-Acetoaminofluorene	2-AAF	2-(Acetylamino)fluorene	N-2-Fluorenylacetamide	2-Acetamidofluorene	223.26986	C15H13NO	N-Acetyl-2-aminofluorene	2-Acetylaminofluorene	2-Acetaminofluorene	CC(=O)Nc1ccc-2c(Cc3ccccc-23)c1	2-ACETYLAMINOFLUORENE-3-YL	InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)	N-fluoren-2-ylacetamide	N-(9H-fluoren-2-yl)acetamide				wikipedia	2-Acetylaminofluorene;	;beilstein	2807677;	;lincs	LSM-37153;	;kegg	C02778;	;pdbechem	AFF;	;formula	C15H13NO;	;cas	53-96-3;	;pmid	15380103	22514719	17434228	24021430	21417629	23536516	7151044	21668357;	;reaxys	2807677
chebi:45293				(3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine		(3R)-1'-(anthracen-9-ylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine	LDQKDRLEMKIYMC-XMMPIXPASA-N	(3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine	[H][C@]1(CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)C(=O)N1CCOCC1	485.61732	C30H35N3O3	InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1	{(3R)-1'-(anthracen-9-ylcarbonyl)[1,4'-bipiperidin]-3-yl}(morpholin-4-yl)methanone				beilstein	10618461;	;pdbechem	RCP;	;formula	C30H35N3O3
chebi:101840				N-[(2S,3R)-4-[(4-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide		C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@@H](CN(C)C(=O)C2=NC=CN=C2)OC	FDINZZIDFRBVPX-GQIGUUNPSA-N	484.999	C21H29ClN4O5S	InChI=1S/C21H29ClN4O5S/c1-15(20(31-4)13-25(3)21(28)19-11-23-9-10-24-19)12-26(16(2)14-27)32(29,30)18-7-5-17(22)6-8-18/h5-11,15-16,20,27H,12-14H2,1-4H3/t15-,16+,20-/m1/s1		chebi:35358		lincs	LSM-13202;	;formula	C21H29ClN4O5S
chebi:69746				alpinumisoflavone		336.33800	RQAMSFTXEFSBPK-UHFFFAOYSA-N	C20H16O5	5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one	CC1(C)Oc2cc3occ(-c4ccc(O)cc4)c(=O)c3c(O)c2C=C1	InChI=1S/C20H16O5/c1-20(2)8-7-13-15(25-20)9-16-17(18(13)22)19(23)14(10-24-16)11-3-5-12(21)6-4-11/h3-10,21-22H,1-2H3		chebi:38741		cas	34086-50-5;	;pmid	21619045;	;formula	C20H16O5
chebi:81062				Asparenomycin A		KJQZKTFSANMFQJ-RPGQRGOQSA-N	InChI=1S/C14H16N2O6S/c1-7(6-17)11-9-5-10(23(22)4-3-15-8(2)18)12(14(20)21)16(9)13(11)19/h3-4,9,17H,5-6H2,1-2H3,(H,15,18)(H,20,21)/b4-3+,11-7+/t9-,23?/m1/s1	CC(=O)N\\C=C\\S(=O)C1=C(N2[C@H](C1)\\C(=C(\\C)CO)C2=O)C(O)=O	340.35200	C14H16N2O6S		chebi:46633		kegg	C17400;	;formula	C14H16N2O6S
chebi:79558				2alpha-Methyl-5alpha-androstane-3,17-dione		RVSSFXUENQNQJK-ROGQGFJNSA-N	302.45100	InChI=1S/C20H30O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,19+,20+/m1/s1	C20H30O2	C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]23)CC1=O				kegg	C15036;	;formula	C20H30O2
chebi:51680				(S)-3-methyl-2,3-dihydrofuran		C5H8O	(3S)-3-methyl-2,3-dihydrofuran	InChI=1S/C5H8O/c1-5-2-3-6-4-5/h2-3,5H,4H2,1H3/t5-/m0/s1	84.11642	GLXIOXNPORODGG-YFKPBYRVSA-N	C[C@@H]1COC=C1	(S)-2,3-dihydro-3-methylfuran		chebi:51679		beilstein	1304880;	;formula	C5H8O
chebi:75587				2-hydroxypalmityl palmitate		QQWGYOFOZDNGPY-UHFFFAOYSA-N	2-hydroxyhexadecyl palmitate	CCCCCCCCCCCCCCCC(=O)OCC(O)CCCCCCCCCCCCCC	InChI=1S/C32H64O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)35-30-31(33)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,33H,3-30H2,1-2H3	2-hydroxycetyl palmitate	hexadecanoic acid, 2-hydroxyhexadecyl ester	C32H64O3	496.84880	2-hydroxyhexadecyl hexadecanoate		chebi:25835		reaxys	2298993;	;formula	C32H64O3
chebi:113533				2-(7-methoxy-4-oxo-1-benzopyran-3-yl)acetic acid		C12H10O5	InChI=1S/C12H10O5/c1-16-8-2-3-9-10(5-8)17-6-7(12(9)15)4-11(13)14/h2-3,5-6H,4H2,1H3,(H,13,14)	234.205	KVQVEJPIQHNLTM-UHFFFAOYSA-N	COC1=CC2=C(C=C1)C(=O)C(=CO2)CC(=O)O				lincs	LSM-24948;	;formula	C12H10O5
chebi:71678				N(6)-(dimethylallyl)adenosine 5'-diphosphate		Isopentenyl-ADP	N(6)-isopentenyladenosine 5'-diphosphate	InChI=1S/C15H23N5O10P2/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(29-15)5-28-32(26,27)30-31(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1	isopentenyladenosine riboside-5'-diphosphate	N-(3-methylbut-2-en-1-yl)adenosine 5'-(trihydrogen diphosphate)	CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O	495.31810	isopentenyladenosine-5'-diphosphate	C15H23N5O10P2	Isopentenyladenosine-5'-diphosphate	VXMXKDAHJURHEN-SDBHATRESA-N	N(6)-(Delta(2)-isopentenyl)adenosine 5'-diphosphate		chebi:37038	chebi:37096		kegg	C16426;	;metacyc	CPD-4203;	;formula	C15H23N5O10P2;	;reaxys	598754
chebi:69007				laxiracemosin H		C26H35NO3	MBOKEBRRTSUMOO-CVRFEKSNSA-N	409.56100	3-[(5alpha,13alpha,14beta,17alpha)-4,4,14-trimethyl-3-oxoandrost-7-en-17-yl]-1H-pyrrole-2,5-dione	C[C@@]12CC[C@H]3C(=CC[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@@]1(C)CC[C@H]2C1=CC(=O)NC1=O	InChI=1S/C26H35NO3/c1-23(2)19-7-6-18-17(24(19,3)11-10-20(23)28)9-13-25(4)16(8-12-26(18,25)5)15-14-21(29)27-22(15)30/h6,14,16-17,19H,7-13H2,1-5H3,(H,27,29,30)/t16-,17-,19-,24+,25-,26+/m0/s1		chebi:35356	chebi:36130		pmid	21954912;	;formula	C26H35NO3;	;reaxys	22781646
chebi:132040				fatty acid-taurine conjugate(1-)		fatty acid-taurine conjugate anion	*C(NCCS([O-])(=O)=O)=O	a N-fatty acyl-taurine	C3H5NO4SR	151.142		chebi:33554		formula	C3H5NO4SR
chebi:100555				2-[(2R,4aR,12aS)-8-[[(3-methoxyanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-phenylethyl)acetamide		572.653	UEIQSFPBDLFQGU-ONDZYYNLSA-N	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC(=CC=C4)OC)CC(=O)NCCC5=CC=CC=C5	C32H36N4O6	InChI=1S/C32H36N4O6/c1-36-27-13-12-25(19-30(37)33-16-15-21-7-4-3-5-8-21)42-29(27)20-41-28-14-11-23(18-26(28)31(36)38)35-32(39)34-22-9-6-10-24(17-22)40-2/h3-11,14,17-18,25,27,29H,12-13,15-16,19-20H2,1-2H3,(H,33,37)(H2,34,35,39)/t25-,27-,29-/m1/s1				lincs	LSM-11929;	;formula	C32H36N4O6
chebi:30476				tin(4+)		Sn	tin(4+)	tin(IV) cation	tin(4+) ion	Tin, ion (Sn4+)	Sn(4+)	118.71000	InChI=1S/Sn/q+4	[Sn+4]	SYRHIZPPCHMRIT-UHFFFAOYSA-N				cas	22537-50-4;	;gmelin	7616;	;formula	Sn
chebi:97898				N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide		InChI=1S/C23H32ClFN2O4S/c1-17(13-27(18(2)16-28)14-19-7-5-6-8-22(19)24)23(31-4)15-26(3)32(29,30)21-11-9-20(25)10-12-21/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18-,23-/m1/s1	C[C@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC	487.029	C23H32ClFN2O4S	IVUAVXPBXQRVFC-PMAPCBKXSA-N		chebi:35358		lincs	LSM-9277;	;formula	C23H32ClFN2O4S
chebi:101021				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyridin-4-ylethyl)acetamide		QCHQNBIYSRQADD-XQUALCHDSA-N	C1C[C@@H]2[C@H](COC[C@H](CN2CC3=CC(=CC=C3)C(F)(F)F)O)O[C@@H]1CC(=O)NCCC4=CC=NC=C4	507.546	C26H32F3N3O4	InChI=1S/C26H32F3N3O4/c27-26(28,29)20-3-1-2-19(12-20)14-32-15-21(33)16-35-17-24-23(32)5-4-22(36-24)13-25(34)31-11-8-18-6-9-30-10-7-18/h1-3,6-7,9-10,12,21-24,33H,4-5,8,11,13-17H2,(H,31,34)/t21-,22-,23+,24-/m0/s1				lincs	LSM-12394;	;formula	C26H32F3N3O4
chebi:34711				Diisopropyl adipate		CC(C)OC(=O)CCCCC(=O)OC(C)C	InChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3	230.301	C12H22O4	ZDQWESQEGGJUCH-UHFFFAOYSA-N	Diisopropyl adipate		chebi:35748		cas	6938-94-9;	;kegg	C14523;	;formula	C12H22O4
chebi:38057				1,2,4-triazine		C3H3N3	FYADHXFMURLYQI-UHFFFAOYSA-N	1,2,4-triazine	81.07614	InChI=1S/C3H3N3/c1-2-5-6-3-4-1/h1-3H	as-triazine	c1cnncn1		chebi:38056		cas	290-38-0;	;beilstein	741944;	;formula	C3H3N3
chebi:80863				Navenone A		C15H15NO	225.28570	MJNYHZWCFFQCRW-ZUFLRRBNSA-N	CC(=O)\\C=C\\C=C\\C=C\\C=C\\c1cccnc1	InChI=1S/C15H15NO/c1-14(17)9-6-4-2-3-5-7-10-15-11-8-12-16-13-15/h2-13H,1H3/b4-2+,5-3+,9-6+,10-7+				cas	62695-67-4;	;kegg	C17019;	;formula	C15H15NO
chebi:123203				3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)propanamide		CC1C(=O)N(C2=C(O1)C=CC(=C2)C)CCC(=O)NCC3=CC=CS3	C18H20N2O3S	344.430	FEGBLJMVULMYGE-UHFFFAOYSA-N	InChI=1S/C18H20N2O3S/c1-12-5-6-16-15(10-12)20(18(22)13(2)23-16)8-7-17(21)19-11-14-4-3-9-24-14/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,19,21)				lincs	LSM-34645;	;formula	C18H20N2O3S
chebi:100204				LSM-11581		593.711	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)F)C5=CC=CC=C5N2C)[C@@H](C)CO	QBEIQJOXWRLXRW-UETOGOEVSA-N	C32H36FN3O5S	InChI=1S/C32H36FN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(27-14-7-8-15-28(27)35(31)4)26-13-6-5-10-23(26)20-41-29(21)18-34(3)42(39,40)25-12-9-11-24(33)16-25/h5-16,21-22,29,37H,17-20H2,1-4H3/t21-,22+,29-/m1/s1		chebi:46867		lincs	LSM-11581;	;formula	C32H36FN3O5S
chebi:4528				Diethylcarbamazine citrate		C10H21N3O.C6H8O7	Diethylcarbamazine citrate	Hetrazan				cas	1642-54-2;	;kegg	D00803;	;formula	C10H21N3O.C6H8O7
chebi:126411				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	InChI=1S/C38H51N3O6/c1-27-23-41(28(2)26-42)38(44)34-22-32(39-37(43)21-30-12-7-6-8-13-30)16-19-35(34)47-29(3)11-9-10-20-46-36(27)25-40(4)24-31-14-17-33(45-5)18-15-31/h6-8,12-19,22,27-29,36,42H,9-11,20-21,23-26H2,1-5H3,(H,39,43)/t27-,28-,29+,36+/m1/s1	C38H51N3O6	PBMGKXVNCBHHBJ-JDJCDPLLSA-N	645.829		chebi:24995		lincs	LSM-37976;	;formula	C38H51N3O6
chebi:95545				N-[[(4S,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide		519.699	UDLZIJJYMLYVSF-STWLZBDKSA-N	InChI=1S/C27H41N3O5S/c1-20-17-30(21(2)19-31)36(33,34)26-14-13-22(10-9-15-28(3)4)16-24(26)35-25(20)18-29(5)27(32)23-11-7-6-8-12-23/h13-14,16,20-21,23,25,31H,6-8,11-12,15,17-19H2,1-5H3/t20-,21-,25+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)C(=O)C3CCCCC3)[C@@H](C)CO	C27H41N3O5S		chebi:35618		lincs	LSM-6924;	;formula	C27H41N3O5S
chebi:102621				N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4	531.647	C30H37N5O4	InChI=1S/C30H37N5O4/c1-21-18-35(15-12-23-8-6-5-7-9-23)22(2)20-39-27-16-24(33-29(36)26-17-31-13-14-32-26)10-11-25(27)30(37)34(3)19-28(21)38-4/h5-11,13-14,16-17,21-22,28H,12,15,18-20H2,1-4H3,(H,33,36)/t21-,22-,28-/m0/s1	BQPYXUUVDOUQTE-VPYPWEPUSA-N		chebi:24995		lincs	LSM-13968;	;formula	C30H37N5O4
chebi:78412				cis-anethole		C10H12O	InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3-	COc1ccc(\\C=C/C)cc1	1-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene	RUVINXPYWBROJD-ARJAWSKDSA-N	methyl 4-[(1Z)-prop-1-en-1-yl]phenyl ether	148.20170		chebi:2716		cas	25679-28-1;	;reaxys	1209632;	;formula	C10H12O
chebi:76461				(2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-)		(2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA	InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4,7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36-,37-,38+,42-/m1/s1	1073.97500	2trans,7cis,10cis,13cis,16cis,19cis-docosahexaenoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,7Z,10Z,13Z,16Z,19Z)-docosa-2,7,10,13,16,19-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	C43H62N7O17P3S	(2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-coenzyme A(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	HGVXUTAEZALTIG-HKHRKLHHSA-J		chebi:58856		formula	C43H62N7O17P3S
chebi:131405				(24R)-24-[(alpha-L-ascarosyl)oxy]-2-methylpentacosanoic acid		(24R)-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2-methylpentacosanoic acid	[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)O[C@@H](CCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C)C	(24R)-24-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-2-methylpentacosanoic acid	NHZOXAWESIICEW-VOQZVSCUSA-N	InChI=1S/C32H62O6/c1-26(31(35)36)23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-27(2)37-32-30(34)25-29(33)28(3)38-32/h26-30,32-34H,4-25H2,1-3H3,(H,35,36)/t26?,27-,28+,29-,30-,32-/m1/s1	542.832	C32H62O6		chebi:25384		pmid	23163760;	;formula	C32H62O6;	;reaxys	23412671
chebi:124073				2-[(2R,3R,6R)-3-[[(3-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide		LEYGMNHWBOVNLD-ZNMIVQPWSA-N	InChI=1S/C17H22FN3O4/c1-21(2)16(23)9-13-6-7-14(15(10-22)25-13)20-17(24)19-12-5-3-4-11(18)8-12/h3-8,13-15,22H,9-10H2,1-2H3,(H2,19,20,24)/t13-,14+,15-/m0/s1	CN(C)C(=O)C[C@@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)NC2=CC(=CC=C2)F	C17H22FN3O4	351.373				lincs	LSM-35515;	;formula	C17H22FN3O4
chebi:92593				4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid ethyl ester		InChI=1S/C23H22N2O4/c1-3-28-23(26)22-18(14-27-2)21-17-11-16(29-13-15-7-5-4-6-8-15)9-10-19(17)25-20(21)12-24-22/h4-12,25H,3,13-14H2,1-2H3	C23H22N2O4	ALBKMJDFBZVHAK-UHFFFAOYSA-N	CCOC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC(=C3)OCC4=CC=CC=C4	390.433				lincs	LSM-2741;	;formula	C23H22N2O4
chebi:111813				N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methoxybenzenesulfonamide		491.602	IFPHIOSYEQPMRT-HKARXFIJSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)C)[C@@H](C)CO	C24H33N3O6S	InChI=1S/C24H33N3O6S/c1-16-13-27(17(2)15-28)24(29)21-12-18(6-11-22(21)33-23(16)14-26(3)4)25-34(30,31)20-9-7-19(32-5)8-10-20/h6-12,16-17,23,25,28H,13-15H2,1-5H3/t16-,17-,23+/m0/s1		chebi:35358		lincs	LSM-23226;	;formula	C24H33N3O6S
chebi:82676				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc		InChI=1S/C52H88N2O41/c1-11(62)53-21-29(70)39(18(8-60)82-45(21)80)90-46-22(54-12(2)63)30(71)40(19(9-61)88-46)91-50-38(79)42(28(69)20(89-50)10-81-47-37(78)41(27(68)17(7-59)83-47)92-48-35(76)31(72)23(64)13(3-55)84-48)93-51-44(34(75)26(67)15(5-57)86-51)95-52-43(33(74)25(66)16(6-58)87-52)94-49-36(77)32(73)24(65)14(4-56)85-49/h13-52,55-61,64-80H,3-10H2,1-2H3,(H,53,62)(H,54,63)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41+,42+,43+,44+,45?,46+,47+,48-,49-,50+,51-,52-/m1/s1	alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc	alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	(GlcNAc)2 (Man)6	C52H88N2O41	alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->6)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	1397.24390	UYUJPLLWZKNBLV-AGNNZCCHSA-N				kegg	G00522;	;pmid	7929059;	;formula	C52H88N2O41
chebi:83591				L-(S)-iprovalicarb		320.42650	NWUWYYSKZYIQAE-HOCLYGCPSA-N	CC(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)c1ccc(C)cc1	InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16-/m0/s1	C18H28N2O3	isopropyl [(2S)-3-methyl-1-{[(1S)-1-(4-methylphenyl)ethyl]amino}-1-oxobutan-2-yl]carbamate		chebi:83593		formula	C18H28N2O3
chebi:80952				Aerophobin 1		476.12000	C15H16Br2N4O4	MDUQIEXQKMPARD-DZGCQCFKSA-N	InChI=1S/C15H16Br2N4O4/c1-24-12-9(16)4-15(13(22)11(12)17)5-10(21-25-15)14(23)19-3-2-8-6-18-7-20-8/h4,6-7,13,22H,2-3,5H2,1H3,(H,18,20)(H,19,23)/t13-,15+/m0/s1	COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCc2cnc[nH]2)C=C1Br				cas	87075-24-9;	;kegg	C17162;	;formula	C15H16Br2N4O4
chebi:99251				3-(2-fluorophenyl)-1-[(2R,3R)-4-[(4-fluorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-1-[(2S)-1-hydroxypropan-2-yl]urea		DYSXQKGXYVAXRN-JLHGSKIFSA-N	499.573	C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC	C23H31F2N3O5S	InChI=1S/C23H31F2N3O5S/c1-16(13-28(17(2)15-29)23(30)26-21-8-6-5-7-20(21)25)22(33-4)14-27(3)34(31,32)19-11-9-18(24)10-12-19/h5-12,16-17,22,29H,13-15H2,1-4H3,(H,26,30)/t16-,17+,22+/m1/s1		chebi:35358		lincs	LSM-10630;	;formula	C23H31F2N3O5S
chebi:41274				2,5-bis\{[4-(N-ethylamidino)]phenyl\}furan		4,4'-furan-2,5-diylbis(N'-ethylbenzenecarboximidamide)	CC\\N=C(/N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)C(\\N)=N\\CC	InChI=1S/C22H24N4O/c1-3-25-21(23)17-9-5-15(6-10-17)19-13-14-20(27-19)16-7-11-18(12-8-16)22(24)26-4-2/h5-14H,3-4H2,1-2H3,(H2,23,25)(H2,24,26)	UDRBFQQQLONWPG-UHFFFAOYSA-N	360.45220	C22H24N4O	2,5-BIS{[4-(N-ETHYLAMIDINO)]PHENYL}FURAN				formula	C22H24N4O
chebi:132125				2,4-didehydro-3-deoxy-L-rhamnonic acid		L-2,4-diketo-3-deoxyrhamnonic acid	OC(C(CC([C@H](C)O)=O)=O)=O	InChI=1S/C6H8O5/c1-3(7)4(8)2-5(9)6(10)11/h3,7H,2H2,1H3,(H,10,11)/t3-/m0/s1	CQZFXXYDOLONCO-VKHMYHEASA-N	160.125	(5S)-5-hydroxy-2,4-dioxohexanoic acid	C6H8O5		chebi:33752	chebi:24963		metacyc	CPD-13044;	;formula	C6H8O5;	;pmid	25617114
chebi:69332				(1S,5R,6S,7S,8S,10R,11R)-6-hydroxy-4-oxopseudoguai-12,8-olide		LWZYMGJOEZRREO-WGOPJJQISA-N	InChI=1S/C15H22O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7-10,12-13,17H,4-6H2,1-3H3/t7-,8-,9+,10+,12-,13+,15+/m1/s1	266.33280	C[C@@H]1[C@@H]2[C@H](C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@H]2O)OC1=O	(3R,3aS,4S,4aR,7aS,8R,9aS)-4-hydroxy-3,4a,8-trimethyldecahydroazuleno[6,5-b]furan-2,5-dione	C15H22O4		chebi:76704	chebi:3992	chebi:37581	chebi:35681		reaxys	21902551;	;formula	C15H22O4;	;pmid	21894898
chebi:58655				(S)-3-aminoisobutyric acid zwitterion		InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1	C4H9NO2	103.11980	(2S)-3-azaniumyl-2-methylpropanoate	C[C@@H](C[NH3+])C([O-])=O	QCHPKSFMDHPSNR-VKHMYHEASA-N				formula	C4H9NO2
chebi:62130				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc		InChI=1S/C28H48N2O21/c1-7(35)29-13-17(39)22(11(5-33)45-25(13)44)50-28-21(43)24(16(38)10(4-32)47-28)51-26-14(30-8(2)36)18(40)23(12(6-34)48-26)49-27-20(42)19(41)15(37)9(3-31)46-27/h9-28,31-34,37-44H,3-6H2,1-2H3,(H,29,35)(H,30,36)/t9-,10-,11-,12-,13-,14-,15+,16+,17-,18-,19+,20-,21-,22-,23-,24+,25?,26+,27+,28+/m1/s1	FQFWRDMICMXFKR-OUHHVMDGSA-N	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc	C28H48N2O21	(Gal)2 (GlcNAc)2	beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-D-glucopyranose	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O	748.68150	Gal-beta1,4-GlcNAc-beta1,3Gal-beta1,4GlcNAc	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose				kegg	G00424;	;pmid	6083447;	;formula	C28H48N2O21;	;reaxys	7739179
chebi:125458				2-[[2-[[2-[[[1-[6-amino-2-[(2,6-diamino-1-oxohexyl)amino]-1-oxohexyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4,4-dimethyl-1-oxopentyl]amino]-4-methylpentanoic acid ethylester		DDZFIEUYJAUJLE-UHFFFAOYSA-N	InChI=1S/C43H71N9O7/c1-7-59-42(58)34(23-27(2)3)50-39(55)35(25-43(4,5)6)51-38(54)33(24-28-26-47-31-17-9-8-15-29(28)31)49-40(56)36-19-14-22-52(36)41(57)32(18-11-13-21-45)48-37(53)30(46)16-10-12-20-44/h8-9,15,17,26-27,30,32-36,47H,7,10-14,16,18-25,44-46H2,1-6H3,(H,48,53)(H,49,56)(H,50,55)(H,51,54)	CCOC(=O)C(CC(C)C)NC(=O)C(CC(C)(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CCCCN)N	826.082	C43H71N9O7		chebi:16670		lincs	LSM-36950;	;formula	C43H71N9O7
chebi:31444				cyclacillin		Vastcillin	Cyclapen-W	(1-aminocyclohexyl)penicillin	Cyclacillin	Citosarin	ciclacillin	341.42694	Bastcillin	ciclacillinum	Vipicil	6-(1-aminocyclohexylcarboxamido)penicillanic acid	Syngacillin	InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1	Calthor	Wyvital	Cyclapen	6beta-(1-aminocyclohexanecarboxamido)-2,2-dimethylpenam-3alpha-carboxylic acid	ciclacilline	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1(N)CCCCC1)C(O)=O	6-(1-aminocyclohexanecarboxamido)penicillanic acid	HGBLNBBNRORJKI-WCABBAIRSA-N	Ultracillin	ciclacilina	(2S,5R,6R)-6-{[(1-aminocyclohexyl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	C15H23N3O4S		chebi:17334		beilstein	849154;	;lincs	LSM-3987;	;kegg	C12766	D01334;	;formula	C15H23N3O4S;	;drugbank	DB01000;	;cas	3485-14-1;	;patent	US3194802	DE1800698	US3478018
chebi:127982				(6S,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		423.549	JRGGKERBHXAIAP-AKFKNWHVSA-N	CCCNC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4	InChI=1S/C25H33N3O3/c1-2-14-26-25(31)27-15-21-24(22(17-29)28(21)23(30)16-27)20-12-10-19(11-13-20)9-5-8-18-6-3-4-7-18/h10-13,18,21-22,24,29H,2-4,6-8,14-17H2,1H3,(H,26,31)/t21-,22-,24+/m1/s1	C25H33N3O3				lincs	LSM-39538;	;formula	C25H33N3O3
chebi:73836				D-Ala-Gly		aG	CXISPYVYMQWFLE-GSVOUGTGSA-N	146.14450	C[C@@H](N)C(=O)NCC(O)=O	C5H10N2O3	InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m1/s1	D-alanylglycine		chebi:46761		reaxys	1723439;	;formula	C5H10N2O3
chebi:77628				alpha-D-GlcpNAc-(1->2)-[alpha-D-Glcp-(1->3)]-6-PEA-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp		InChI=1S/C36H65N2O31P/c1-9(44)38-15-19(49)16(46)11(5-40)60-33(15)68-31-28(65-34-22(52)20(50)17(47)12(6-41)61-34)24(54)27(14(8-43)69-70(57,58)59-3-2-37)64-36(31)66-29-25(55)32(56)63-26(10(45)4-39)30(29)67-35-23(53)21(51)18(48)13(7-42)62-35/h10-36,39-43,45-56H,2-8,37H2,1H3,(H,38,44)(H,57,58)/t10-,11+,12+,13+,14-,15+,16+,17+,18+,19+,20-,21-,22+,23+,24+,25-,26+,27+,28-,29+,30+,31-,32-,33+,34+,35-,36+/m0/s1	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-[alpha-D-glucopyranosyl-(1->3)]-6-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranose	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-[alpha-D-glucopyranosyl-(1->3)]-(5S)-5-[(1S)-1-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranose	alpha-D-GlcNAc-(1->2)-[alpha-D-Glc-(1->3)]-6-PEA-L-alpha-D-Hep-(1->3)-[beta-D-Glc-(1->4)]-L-alpha-D-Hep	1052.86990	C36H65N2O31P	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@H](CO)OP(O)(=O)OCCN)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	alpha-D-Glcp-(1->3)-[alpha-D-GlcpNAc-(1->2)]-6-PEA-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp	UVYZLNYTUPZTNR-ZHCJCBSKSA-N	N-acetyl-alpha-D-glucosaminyl-(1->2)-[alpha-D-glucosyl-(1->3)]-6-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptosyl-(1->3)-[beta-D-glucosyl-(1->4)]-L-glycero-alpha-D-manno-heptose	alpha-D-Glc-(1->3)-[alpha-D-GlcNAc-(1->2)]-6-PEA-L-alpha-D-Hep-(1->3)-[beta-D-Glc-(1->4)]-L-alpha-D-Hep				pmid	14688137;	;formula	C36H65N2O31P
chebi:127508				N-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl	C36H51Cl2N3O5	InChI=1S/C36H51Cl2N3O5/c1-24-20-41(25(2)23-42)36(44)30-19-29(39-35(43)28-11-6-5-7-12-28)14-16-33(30)46-26(3)10-8-9-17-45-34(24)22-40(4)21-27-13-15-31(37)32(38)18-27/h13-16,18-19,24-26,28,34,42H,5-12,17,20-23H2,1-4H3,(H,39,43)/t24-,25+,26-,34+/m0/s1	676.714	GIJXROWDOWXZEB-QZCKSCMDSA-N		chebi:24995		lincs	LSM-39066;	;formula	C36H51Cl2N3O5
chebi:367				(+)-alpha-phellandrene		OGLDWXZKYODSOB-JTQLQIEISA-N	136.23404	(4S)-p-mentha-1(6),2-diene	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m0/s1	[H][C@]1(CC=C(C)C=C1)C(C)C	(5S)-2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene	(4S)-p-mentha-1,5-diene	(5S)-5-isopropyl-2-methylcyclohexa-1,3-diene	C10H16	(S)-(+)-alpha-Phellandrene		chebi:50035		beilstein	5239644	3194394;	;cas	2243-33-6;	;kegg	C11391;	;reaxys	5239644;	;formula	C10H16
chebi:121240				2-(1-naphthalenyl)-N-[2,2,2-trichloro-1-[[(2-chloroanilino)-sulfanylidenemethyl]amino]ethyl]acetamide		C1=CC=C2C(=C1)C=CC=C2CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC3=CC=CC=C3Cl	501.258	BPKBLWFZGRSWLR-UHFFFAOYSA-N	InChI=1S/C21H17Cl4N3OS/c22-16-10-3-4-11-17(16)26-20(30)28-19(21(23,24)25)27-18(29)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11,19H,12H2,(H,27,29)(H2,26,28,30)	C21H17Cl4N3OS				lincs	LSM-32683;	;formula	C21H17Cl4N3OS
chebi:46824				2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate		167.10248	C5H3N4O3	LEHOTFFKMJEONL-UHFFFAOYSA-M	InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1	[O-]c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1	2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate		chebi:30848		beilstein	5048655;	;formula	C5H3N4O3
chebi:69749				isowighteone		CC(C)=CCc1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O	C20H18O5	5,7,4'-trihydroxy-3'-prenylisoflavone	3'-isoprenylgenistein	5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one	InChI=1S/C20H18O5/c1-11(2)3-4-13-7-12(5-6-16(13)22)15-10-25-18-9-14(21)8-17(23)19(18)20(15)24/h3,5-10,21-23H,4H2,1-2H3	SWDSVBNAMCDHTF-UHFFFAOYSA-N	338.35390	3'-prenyl-5,7,4'-trihydroxyisoflavone	3'-(gamma,gamma-dimethylallyl)genistein		chebi:55465		lipid_maps_instance	LMPK12050192;	;hmdb	HMDB37920;	;pmid	21619045	22430842;	;formula	C20H18O5;	;reaxys	1660491
chebi:70987				(3beta,16alpha)-13,28-epoxyoleanane-3,16-diol		[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O)C2(C)C	InChI=1S/C30H50O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h19-23,31-32H,8-18H2,1-7H3/t19-,20+,21+,22-,23+,26-,27+,28-,29+,30-/m0/s1	(3beta,16alpha)-13,28-epoxyoleanane-3,16-diol	458.71620	C30H50O3	LFBHIAAGGTTWAT-DNSXXVLGSA-N		chebi:37407		formula	C30H50O3
chebi:114782				N-(2-furanylmethyl)-4-(1-pyrrolidinylsulfonyl)benzenesulfonamide		C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)NCC3=CC=CO3	OSQYMKOYUIIFFA-UHFFFAOYSA-N	InChI=1S/C15H18N2O5S2/c18-23(19,16-12-13-4-3-11-22-13)14-5-7-15(8-6-14)24(20,21)17-9-1-2-10-17/h3-8,11,16H,1-2,9-10,12H2	370.447	C15H18N2O5S2		chebi:35358		lincs	LSM-26245;	;formula	C15H18N2O5S2
chebi:111232				LSM-22688		386.580	InChI=1S/C20H26N4S2/c1-4-5-9-15-13-7-6-8-14(13)16-17-18(26-19(16)23-15)20(22-12-21-17)25-11-10-24(2)3/h12H,4-11H2,1-3H3	C20H26N4S2	QSWCNAHQOVQMEL-UHFFFAOYSA-N	CCCCC1=C2CCCC2=C3C4=C(C(=NC=N4)SCCN(C)C)SC3=N1				lincs	LSM-22688;	;formula	C20H26N4S2
chebi:110962				1-(3,5-dimethyl-4-isoxazolyl)-3-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C28H43N5O6	OIOMLIQJBPNRTR-XMNZWCOLSA-N	InChI=1S/C28H43N5O6/c1-17-15-33(18(2)16-34)27(35)23-13-22(30-28(36)31-26-20(4)32-39-21(26)5)10-11-24(23)38-19(3)9-7-8-12-37-25(17)14-29-6/h10-11,13,17-19,25,29,34H,7-9,12,14-16H2,1-6H3,(H2,30,31,36)/t17-,18+,19-,25-/m0/s1	545.672	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-22406;	;formula	C28H43N5O6
chebi:107390				2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide		C17H26N4O2	CC1CCC2=NN(C=C2C1)CC(=O)NCCCN3CCCC3=O	InChI=1S/C17H26N4O2/c1-13-5-6-15-14(10-13)11-21(19-15)12-16(22)18-7-3-9-20-8-2-4-17(20)23/h11,13H,2-10,12H2,1H3,(H,18,22)	318.415	ZPQCAVFJNQLWGI-UHFFFAOYSA-N				lincs	LSM-18744;	;formula	C17H26N4O2
chebi:50655				exiguamine A		(4R)-9'-(2-aminoethyl)-5'-hydroxy-1,3,3',3'-tetramethyl-2,5,8',12'-tetraoxo-1',2',3',8',11',12'-hexahydrospiro[imidazolidine-4,7'-pyrano[3,2-e:5,4-f']diindol[3]ium]	C25H26N5O6	492.50404	InChI=1S/C25H25N5O6/c1-28-23(34)25(29(2)24(28)35)18-17(21(33)19-15(20(18)32)11(5-7-26)10-27-19)16-12-6-8-30(3,4)13(12)9-14(31)22(16)36-25/h9-10H,5-8,26H2,1-4H3,(H-,27,31,32,33)/p+1/t25-/m1/s1	CN1C(=O)N(C)[C@]2(Oc3c(O)cc4c(CC[N+]4(C)C)c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)C1=O	UEKKREMMIOJMRO-RUZDIDTESA-O				beilstein	10747312;	;formula	C25H26N5O6
chebi:78841				ascr#12		(5R)-5-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]hexanoic acid	262.29950	5R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-hexanoic acid	C12H22O6	LGGOKKRYYYYXPA-VEOFNUSFSA-N	InChI=1S/C12H22O6/c1-7(4-3-5-11(15)16)17-12-10(14)6-9(13)8(2)18-12/h7-10,12-14H,3-6H2,1-2H3,(H,15,16)/t7-,8+,9-,10-,12-/m1/s1	C[C@H](CCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O		chebi:25384		cas	1355681-43-4;	;smid	ascr%2312%0D;	;pmid	23213209	22239548	23161728	22503501;	;formula	C12H22O6;	;reaxys	22233385
chebi:119815				2-(1H-benzimidazol-2-ylthio)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide		JKBYSPZCJCSSQW-UHFFFAOYSA-N	InChI=1S/C17H15N3O3S/c21-16(10-24-17-19-12-3-1-2-4-13(12)20-17)18-11-5-6-14-15(9-11)23-8-7-22-14/h1-6,9H,7-8,10H2,(H,18,21)(H,19,20)	C17H15N3O3S	341.386	C1COC2=C(O1)C=CC(=C2)NC(=O)CSC3=NC4=CC=CC=C4N3				lincs	LSM-31259;	;formula	C17H15N3O3S
chebi:85607				N-heptanoyl-L-homoserine		N-heptanoyl-L-homoserine	InChI=1S/C11H21NO4/c1-2-3-4-5-6-10(14)12-9(7-8-13)11(15)16/h9,13H,2-8H2,1H3,(H,12,14)(H,15,16)/t9-/m0/s1	231.28870	CCCCCCC(=O)N[C@@H](CCO)C(O)=O	N-(heptanoyl)-L-homoserine	C11H21NO4	RVOWFRGAKGPNMK-VIFPVBQESA-N		chebi:21644		reaxys	23868447;	;formula	C11H21NO4;	;pmid	11459062
chebi:33053				1H-inden-1-yl		InChI=1S/C9H7/c1-2-5-9-7-3-6-8(9)4-1/h1-7H	1H-inden-1-yl	MGHNDJJPPOAIHK-UHFFFAOYSA-N	C9H7	115.15188	[H][C]1C=Cc2ccccc12				beilstein	2237858;	;formula	C9H7
chebi:123417				2-methyl-N-[5-(4-nitrophenyl)sulfonyl-2-thiazolyl]pentanamide		383.445	CCCC(C)C(=O)NC1=NC=C(S1)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]	WEEIACNYUMMZHT-UHFFFAOYSA-N	C15H17N3O5S2	InChI=1S/C15H17N3O5S2/c1-3-4-10(2)14(19)17-15-16-9-13(24-15)25(22,23)12-7-5-11(6-8-12)18(20)21/h5-10H,3-4H2,1-2H3,(H,16,17,19)				lincs	LSM-34859;	;formula	C15H17N3O5S2
chebi:58283				CDP-4-dehydro-3,6-dideoxy-D-glucose(2-)		CDP-4-dehydro-3,6-dideoxy-D-glucose	529.28650	InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,8-,9-,11-,12-,13-,14?/m1/s1	DATWFRMXXZBEPM-DJVIQRSOSA-L	C15H21N3O14P2	CDP-4-dehydro-3,6-dideoxy-D-glucose dianion	C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O	cytidine 5'-[3-(3,6-dideoxy-D-erythro-hexopyranosyl-4-ulose) diphosphate]				formula	C15H21N3O14P2
chebi:40189				2-[5-amino-6-oxo-2-phenylpyrimidin-1(6H)-yl]-N-\{(1S)-1-[(S)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)(hydroxy)methyl]-2-methylpropyl\}acetamide		[H]O[C@]([H])(c1nnc(o1)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)C([H])([H])n1c(nc([H])c(N([H])[H])c1=O)-c1c([H])c([H])c([H])c([H])c1[H])C([H])(C([H])([H])[H])C([H])([H])[H]	2-(5-amino-6-oxo-2-phenylpyrimidin-1(6H)-yl)-N-{(1S)-1-[(S)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)(hydroxy)methyl]-2-methylpropyl}acetamide	2-(5-AMINO-6-OXO-2-PHENYL-6H-PYRIMIDIN-1-YL)-N-[2-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-1-(METHYLETHYL)-2-HYDROXYETHYL]ACETAMIDE	C23H30N6O4	454.52234	HMPQTEPEMQZWQH-ROUUACIJSA-N	InChI=1S/C23H30N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17-18,31H,12,24H2,1-5H3,(H,26,30)/t17-,18-/m0/s1				pdbechem	681;	;formula	C23H30N6O4
chebi:17166		chebi:12610	chebi:7323	chebi:21771		N-methylputrescine		CNCCCCN	N-methylbutane-1,4-diamine	RMIVMBYMDISYFZ-UHFFFAOYSA-N	InChI=1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3	C5H14N2	N-Methylputrescine	102.17814				kegg	C02723;	;formula	C5H14N2
chebi:280152				LY-221481		CS(=O)(=O)C1=C(N2N(C[C@H](NC(=O)C(=N/OCC=C)\\c3csc(N)n3)C2=O)C1)C(O)=O	LY221481	(6S)-6-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(prop-2-en-1-yloxy)imino]acetyl}amino)-2-(methylsulfonyl)-5-oxo-6,7-dihydro-1H,5H-pyrazolo[1,2-a]pyrazole-3-carboxylic acid	(S)-6-[2-[(Z)-allyloxyimino]-2-(2-aminothiazol-4-yl)-acetylamino]-2-methanesulfonyl-7-oxo-6,7-dihydro-3H,5H-pyrazolo[1,2-a]pyrazole-1-carboxylic acid	InChI=1S/C16H18N6O7S2/c1-3-4-29-20-11(9-7-30-16(17)19-9)13(23)18-8-5-21-6-10(31(2,27)28)12(15(25)26)22(21)14(8)24/h3,7-8H,1,4-6H2,2H3,(H2,17,19)(H,18,23)(H,25,26)/b20-11-/t8-/m0/s1	470.48000	C16H18N6O7S2	LY-221481	RIAHBYYSGWWUKY-JGPPEUEWSA-N		chebi:36816	chebi:33709	chebi:29347		beilstein	6674867;	;reaxys	6674867;	;formula	C16H18N6O7S2;	;pmid	8230112
chebi:128486				(1R,5S)-6-(2-pyridinylmethyl)-7-[4-(3-pyridinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		C1[C@@H]2C([C@@H](N2CC3=CC=CC=N3)CN1)C4=CC=C(C=C4)C5=CN=CC=C5	InChI=1S/C22H22N4/c1-2-11-25-19(5-1)15-26-20-13-24-14-21(26)22(20)17-8-6-16(7-9-17)18-4-3-10-23-12-18/h1-12,20-22,24H,13-15H2/t20-,21+,22?	342.438	IOOKZCUZIZVBKV-CBQGHPETSA-N	C22H22N4				lincs	LSM-40040;	;formula	C22H22N4
chebi:101838				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		WKDBULKSLWTRKP-LGVUCKNBSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4	C29H40N4O5	524.653	InChI=1S/C29H40N4O5/c1-20-16-33(17-22-6-5-11-30-15-22)21(2)19-38-26-8-7-24(31-28(34)23-9-12-37-13-10-23)14-25(26)29(35)32(3)18-27(20)36-4/h5-8,11,14-15,20-21,23,27H,9-10,12-13,16-19H2,1-4H3,(H,31,34)/t20-,21-,27-/m1/s1		chebi:24995		lincs	LSM-13200;	;formula	C29H40N4O5
chebi:17889		chebi:24919	chebi:14477	chebi:6050		isopyridoxal		InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3	5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carbaldehyde	167.16200	Cc1ncc(C=O)c(CO)c1O	C8H9NO3	GNKXHPULSPWUAK-UHFFFAOYSA-N	Isopyridoxal		chebi:38187		kegg	C06051;	;hmdb	HMDB04290;	;formula	C8H9NO3;	;cas	66-72-8;	;reaxys	383768;	;metacyc	CPD-383;	;pmid	22770225	13702476	5769992
chebi:58386				(S)-2-hydroxystearate		(2S)-2-hydroxyoctadecanoate	InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m0/s1	299.46870	C18H35O3	(S)-2-hydroxyoctadecanoate	(S)-2-hydroxyoctadecanoate anion	CCCCCCCCCCCCCCCC[C@H](O)C([O-])=O	(S)-2-hydroxystearate(1-)	KIHBGTRZFAVZRV-KRWDZBQOSA-M	(S)-2-hydroxystearate anion		chebi:76724		formula	C18H35O3
chebi:19333				2,4,6-trichloroanisole		WCVOGSZTONGSQY-UHFFFAOYSA-N	Methyl 2,4,6-trichlorophenyl ether	COc1c(Cl)cc(Cl)cc1Cl	211.47210	C7H5Cl3O	Tyrene	1,3,5-Trichloro-2-methoxybenzene	1,3,5-trichloro-2-methoxybenzene	InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3		chebi:25235	chebi:27096		cas	87-40-1;	;kegg	C11510;	;formula	C7H5Cl3O
chebi:17859		chebi:24330	chebi:43097	chebi:5434		glutaric acid		C5H8O4	Pentanedioic acid	1,5-pentanedioic acid	OC(=O)CCCC(O)=O	GLUTARIC ACID	InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)	132.11462	Glutaric acid	JFCQEDHGNNZCLN-UHFFFAOYSA-N	Glutarsaeure	1,3-Propanedicarboxylic acid	pentanedioic acid		chebi:28383		wikipedia	Glutaric_acid;	;pdbechem	GUA;	;kegg	C00489;	;formula	C5H8O4;	;lipid_maps_instance	LMFA01170046;	;cas	110-94-1;	;knapsack	C00001184;	;reaxys	1209725;	;beilstein	1209725;	;hmdb	HMDB00661;	;gmelin	26809;	;drugbank	DB03553;	;pmid	24297153	24900967	24587932
chebi:51115				copper(2+) sulfide nanotube		copper sulfide nanotube	copper(II) sulfide nanotube	CuS nanotube	CuS		chebi:51110		formula	CuS
chebi:15655		chebi:10941	chebi:39536	chebi:18619	chebi:264	chebi:18620		13(S)-HPODE		13(S)-HPODE	C18H32O4	(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid	JDSRHVWSAMTSSN-IRQZEAMPSA-N	312.44430	CCCCC[C@H](OO)\\C=C\\C=C/CCCCCCCC(O)=O	(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid	InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1	(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoate	13S-Hydroperoxy-9Z,11E-octadecadienoic acid		chebi:91272		kegg	C04717;	;hmdb	HMDB03871;	;formula	C18H32O4;	;lipid_maps_instance	LMFA01040001;	;cas	33964-75-9;	;reaxys	3592723;	;knapsack	C00000394
chebi:130955				[(1R)-7-methoxy-2-methylsulfonyl-1'-(4-oxanylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		InChI=1S/C22H31N3O5S/c1-29-16-3-4-17-18(9-16)23-21-19(11-26)25(31(2,27)28)14-22(20(17)21)12-24(13-22)10-15-5-7-30-8-6-15/h3-4,9,15,19,23,26H,5-8,10-14H2,1-2H3/t19-/m0/s1	449.566	C22H31N3O5S	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)CC5CCOCC5)S(=O)(=O)C)CO	HUSJGAJZRUEBSA-IBGZPJMESA-N				lincs	LSM-42503;	;formula	C22H31N3O5S
chebi:126742				cyclobutyl-[(2S,3R)-2-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone		BMHXABSJKWWWIL-WOJBJXKFSA-N	InChI=1S/C23H25N3O3/c27-13-19-20(16-7-2-1-3-8-16)23(14-25(15-23)21(28)17-9-6-10-17)26(19)22(29)18-11-4-5-12-24-18/h1-5,7-8,11-12,17,19-20,27H,6,9-10,13-15H2/t19-,20-/m1/s1	C1CC(C1)C(=O)N2CC3(C2)[C@@H]([C@H](N3C(=O)C4=CC=CC=N4)CO)C5=CC=CC=C5	391.464	C23H25N3O3				lincs	LSM-38305;	;formula	C23H25N3O3
chebi:73949				1,5-diazabicyclo[4.3.0]nonane		InChI=1S/C7H14N2/c1-3-7-8-4-2-6-9(7)5-1/h7-8H,1-6H2	octahydropyrrolo[1,2-a]pyrimidine	IHGJZNUBLMAEGL-UHFFFAOYSA-N	C1CNC2CCCN2C1	126.19950	C7H14N2				reaxys	4174334;	;formula	C7H14N2
chebi:104748				N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C	C31H45N3O5	539.707	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-33(4)5/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23+,24+,29+/m1/s1	ZJHDPNYYPDHDNF-MSCBGTKOSA-N		chebi:24995		lincs	LSM-16111;	;formula	C31H45N3O5
chebi:1749				4,5-methylenedioxy-6-hydroxyaurone		282.24760	C16H10O5	InChI=1S/C16H10O5/c17-10-7-11-13(16-15(10)19-8-20-16)14(18)12(21-11)6-9-4-2-1-3-5-9/h1-7,17H,8H2/b12-6-	(7Z)-7-benzylidene-4-hydroxy-2H-furo[3,2-e][1,3]benzodioxol-8(7H)-one	cephalocerone	Oc1cc2O\\C(=C/c3ccccc3)C(=O)c2c2OCOc12	KLYHONUCJQKOKE-SDQBBNPISA-N				kegg	C08722;	;formula	C16H10O5;	;lipid_maps_instance	LMPK12130053;	;cas	135383-79-8;	;reaxys	4756987;	;knapsack	C00002385
chebi:6543				lotisoflavan		4-(5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-3-yl)benzene-1,3-diol	COc1cc(OC)c2CC(COc2c1)c1ccc(O)cc1O	InChI=1S/C17H18O5/c1-20-12-7-16(21-2)14-5-10(9-22-17(14)8-12)13-4-3-11(18)6-15(13)19/h3-4,6-8,10,18-19H,5,9H2,1-2H3	ITRZCICEVGLQFO-UHFFFAOYSA-N	C17H18O5	2',4'-dihydroxy-5,7-dimethoxyisoflavan	302.32180		chebi:77002		kegg	C10495;	;formula	C17H18O5;	;lipid_maps_instance	LMPK12080048;	;cas	77370-02-6;	;reaxys	6982121;	;knapsack	C00002544
chebi:122170				2-(4-bromophenoxy)-N-[4-[5-(2-furanyl)-1,3,4-oxadiazol-2-yl]phenyl]acetamide		IRQSFUSXNVUVHL-UHFFFAOYSA-N	440.247	C20H14BrN3O4	C1=COC(=C1)C2=NN=C(O2)C3=CC=C(C=C3)NC(=O)COC4=CC=C(C=C4)Br	InChI=1S/C20H14BrN3O4/c21-14-5-9-16(10-6-14)27-12-18(25)22-15-7-3-13(4-8-15)19-23-24-20(28-19)17-2-1-11-26-17/h1-11H,12H2,(H,22,25)		chebi:13248		lincs	LSM-33613;	;formula	C20H14BrN3O4
chebi:75055				5-bromo-4-chloro-3-indolyl beta-D-galactoside		[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)Oc1c[nH]c2ccc(Br)c(Cl)c12	408.62900	5-bromo-4-chloro-1H-indol-3-yl beta-D-galactopyranoside	InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11+,12+,13-,14-/m1/s1	Indoxyl-Gal	X-gal	X-Gal	5-bromo-4-chloro-3-indolyl beta-galactoside	C14H15BrClNO6	5-bromo-4-chloroindol-3-yl-beta-D-galactopyranoside	BCIG	OPIFSICVWOWJMJ-AEOCFKNESA-N		chebi:28034		cas	7240-90-6;	;wikipedia	X-gal;	;pmid	22301646	2139935	1725950	8431289	20150093	22639266	8373598	22929213	21357066	16497398;	;formula	C14H15BrClNO6;	;reaxys	1552604
chebi:87518				ADP(2-)		InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1	425.18630	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O	XTWYTFMLZFPYCI-KQYNXXCUSA-L	5'-O-{[(hydroxyphosphinato)oxy]phosphinato}adenosine	C10H13N5O10P2				reaxys	7558006;	;formula	C10H13N5O10P2
chebi:33830		chebi:24176	chebi:42929	chebi:5261		galacturonic acid		Galacturonic acid	C6H10O7		chebi:33808		cas	14982-50-4;	;drugbank	DB03511;	;kegg	C08348;	;pmid	24315943;	;formula	C6H10O7
chebi:116850				6-[oxo-[2-[oxo-(2-phenylethylamino)methyl]anilino]methyl]-1-cyclohex-3-enecarboxylic acid		KWJZSNHRUQYPRV-UHFFFAOYSA-N	InChI=1S/C23H24N2O4/c26-21(24-15-14-16-8-2-1-3-9-16)19-12-6-7-13-20(19)25-22(27)17-10-4-5-11-18(17)23(28)29/h1-9,12-13,17-18H,10-11,14-15H2,(H,24,26)(H,25,27)(H,28,29)	C23H24N2O4	C1C=CCC(C1C(=O)NC2=CC=CC=C2C(=O)NCCC3=CC=CC=C3)C(=O)O	392.449		chebi:48470		lincs	LSM-28300;	;formula	C23H24N2O4
chebi:119426				LSM-30875		C30H40N4O4	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC(C)C)C4=CC=CC=C4N2C)[C@H](C)CO	OXCUXFUTEKJJPF-YPCDYVTLSA-N	InChI=1S/C30H40N4O4/c1-19(2)31-30(37)32(5)16-26-20(3)15-34(21(4)17-35)29(36)28-27(23-12-8-7-11-22(23)18-38-26)24-13-9-10-14-25(24)33(28)6/h7-14,19-21,26,35H,15-18H2,1-6H3,(H,31,37)/t20-,21-,26+/m1/s1	520.664		chebi:46867		lincs	LSM-30875;	;formula	C30H40N4O4
chebi:8361				pravastatin sodium		InChI=1S/C23H36O7.Na/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28;/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28);/q;+1/p-1/t13-,14-,16+,17+,18+,19-,20-,22-;/m0./s1	[Na+].[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC([O-])=O)OC(=O)[C@@H](C)CC	C23H35NaO7	446.50960	VWBQYTRBTXKKOG-IYNICTALSA-M	sodium (3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate				wikipedia	Parvaststin;	;kegg	D00893;	;hmdb	HMDB05022;	;formula	C23H35NaO7;	;cas	81131-70-6;	;drugbank	DB00175;	;pmid	1926908	1425808	1680649;	;reaxys	4224939
chebi:115562				1-(4-bromophenyl)-3-(2-phenylethyl)thiourea		InChI=1S/C15H15BrN2S/c16-13-6-8-14(9-7-13)18-15(19)17-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,17,18,19)	335.263	YZSQKACOUOYKMQ-UHFFFAOYSA-N	C15H15BrN2S	C1=CC=C(C=C1)CCNC(=S)NC2=CC=C(C=C2)Br				lincs	LSM-27019;	;formula	C15H15BrN2S
chebi:73516				Gly-Ser		NCC(=O)N[C@@H](CO)C(O)=O	glycyl-L-serine	G-S	C5H10N2O4	162.14390	GS	Gly-L-Ser	BCCRXDTUTZHDEU-VKHMYHEASA-N	InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1		chebi:46761		cas	7361-43-5;	;hmdb	HMDB28850;	;reaxys	1725866;	;formula	C5H10N2O4
chebi:43012				phenyl [1-(N-succinylamino)pentyl]phosphonate		343.31200	CCCC[C@H](NC(=O)CCC(O)=O)[P@](O)(=O)Oc1ccccc1	C15H22NO6P	FJQWWGCHPFSERW-CQSZACIVSA-N	phenyl[1-(n-succinylamino)pentyl]phosphonate	4-({(1R)-1-[(R)-hydroxy(phenoxy)phosphoryl]pentyl}amino)-4-oxobutanoic acid	InChI=1S/C15H22NO6P/c1-2-3-9-14(16-13(17)10-11-15(18)19)23(20,21)22-12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t14-/m1/s1		chebi:35735		pdb	1EAP	1A0Q;	;pdbechem	HEP;	;pmid	9753552;	;formula	C15H22NO6P;	;drugbank	DB07893
chebi:43620		chebi:36228	chebi:43617		beta-D-galactopyranosyl-(1->6)-beta-D-mannopyranose		C12H22O11	6-O-beta-D-galactopyranosyl-beta-D-mannopyranose	beta-D-Galp-(1->6)-beta-D-Manp	342.29648	BETA-D-GALACTOPYRANOSYL-1-6-BETA-D-GLUCOPYRANOSE	InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9+,10-,11-,12-/m1/s1	DLRVVLDZNNYCBX-URLJEOCPSA-N	beta-D-galactopyranosyl-(1->6)-beta-D-mannopyranose	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O				pdbechem	LAK;	;formula	342.29648	C12H22O11
chebi:66236				TMC-1C		(2E,4E)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohex-1-en-1-yl]-4,6-dimethyldeca-2,4-dienamide	InChI=1S/C30H38N2O7/c1-4-5-10-20(2)17-21(3)12-15-28(38)31-22-19-30(39,26(36)18-25(22)35)16-9-7-6-8-11-27(37)32-29-23(33)13-14-24(29)34/h6-9,11-12,15-17,19-20,26,33,36,39H,4-5,10,13-14,18H2,1-3H3,(H,31,38)(H,32,37)/b7-6+,11-8+,15-12+,16-9+,21-17+/t20?,26-,30+/m1/s1	WDPVYGCEBGDANZ-CXLBDHTJSA-N	C30H38N2O7	CCCCC(C)\\C=C(C)\\C=C\\C(=O)NC1=C[C@@](O)(\\C=C\\C=C\\C=C\\C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O	538.63190		chebi:35681	chebi:33823	chebi:51751	chebi:3992	chebi:51689	chebi:26878		reaxys	8179148;	;formula	C30H38N2O7;	;pmid	9031666
chebi:26743				sphing-4-enine		[H]C(CCCCCCCCCCCCC)=C([H])[C@@H](O)[C@@H](N)CO	(2S,3R)-2-aminooctadec-4-ene-1,3-diol	C18H37NO2	InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/t17-,18+/m0/s1	sphing-4-enine	4-sphingenine	299.49192	WWUZIQQURGPMPG-ZWKOTPCHSA-N		chebi:46964	chebi:26738		beilstein	7794904;	;lincs	LSM-5718;	;formula	C18H37NO2
chebi:17076		chebi:26784	chebi:45745	chebi:9284	chebi:15119		streptomycin		N,N'''-[(1R,2R,3S,4R,5R,6S)-4-{5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranosyloxy}-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine	streomycin	STREPTOMYCIN	streptomycin	CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N	InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1	581.57434	Kantrex	[2-deoxy-2-(dimethylamino)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine}	UCSJYZPVAKXKNQ-HZYVHMACSA-N	2,4-Diguanidino-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-(2-deoxy-2-methylamino-alpha-L-glucopyranosyl)-3-C-formyl-beta-L-lyxopentanofuranoside	C21H39N7O12	SM				wikipedia	Streptomycin;	;pdbechem	SRY;	;kegg	D08531	C00413;	;formula	C21H39N7O12;	;cas	57-92-1;	;metacyc	STREPTOMYCIN;	;pmid	21937264	14852338	15686853	19052412	13990247	11228320	16904706	21593257	17429930	14623118	15081082	18173084	14828344	17105735	19335957	21350946	11905029	15207172	15736038	22101040	17238915	13596285	13691614	13985260	13030054	18916143	13136149	12118520	14939639	15137533	13116094	21362244;	;pesticides	streptomycin;	;hmdb	HMDB15214;	;drugbank	DB01082;	;beilstein	74498;	;reaxys	74498
chebi:117621				1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C30H44N4O5	OWRRZEUGKXIWTQ-KRHPZPPWSA-N	540.695	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h6-8,12-15,17,21-23,28,35H,9-11,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22+,23-,28+/m1/s1		chebi:24995		lincs	LSM-29070;	;formula	C30H44N4O5
chebi:82284				2-Amino-9H-pyrido[2,3-b]indole		C11H9N3	FJTNLJLPLJDTRM-UHFFFAOYSA-N	2-Amino-alpha-carboline	InChI=1S/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)	183.20930	A-alpha-C	Nc1ccc2c(n1)[nH]c1ccccc21				cas	26148-68-5;	;kegg	C19186;	;formula	C11H9N3
chebi:38484		chebi:23326	chebi:35503		ergoline		(6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline	212.29032	ergoline	C14H16N2	InChI=1S/C14H16N2/c1-3-11-10-4-2-6-15-13(10)7-9-8-16-12(5-1)14(9)11/h1,3,5,8,10,13,15-16H,2,4,6-7H2/t10-,13-/m1/s1	RHGUXDUPXYFCTE-ZWNOBZJWSA-N	[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])CCCN2				cas	478-88-6;	;formula	C14H16N2	212.29032
chebi:86356				manganese(II) sulfate dihydrate		manganese(2+) sulfate dihydrate	H4MnO6S	manganese(II) sulphate dihydrate	manganese(2+) sulfate--water (1/2)	MnSO4.2H2O	manganese(2+) sulphate dihydrate	InChI=1S/Mn.H2O4S.2H2O/c;1-5(2,3)4;;/h;(H2,1,2,3,4);2*1H2/q+2;;;/p-2	JSPANIZMKMFECH-UHFFFAOYSA-L	187.03100	O.O.[Mn++].[O-]S([O-])(=O)=O				wikipedia	Manganese(II)_sulfate;	;reaxys	16833899;	;formula	H4MnO6S
chebi:120829				2-[5-[4-(dimethylamino)phenyl]-2-tetrazolyl]-N-[2-(4-morpholinyl)phenyl]acetamide		CN(C)C1=CC=C(C=C1)C2=NN(N=N2)CC(=O)NC3=CC=CC=C3N4CCOCC4	InChI=1S/C21H25N7O2/c1-26(2)17-9-7-16(8-10-17)21-23-25-28(24-21)15-20(29)22-18-5-3-4-6-19(18)27-11-13-30-14-12-27/h3-10H,11-15H2,1-2H3,(H,22,29)	407.470	C21H25N7O2	SASDCBJYMSBVNQ-UHFFFAOYSA-N				lincs	LSM-32272;	;formula	C21H25N7O2
chebi:33997				(1R,2R)-3-[(1,2-Dihydro-2-hydroxy-1-naphthalenyl)thio]-2-oxopropanoic acid		C13H12O4S	O[C@@H]1C=Cc2ccccc2[C@H]1SCC(=O)C(O)=O	264.299	(1R,2R)-3-[(1,2-Dihydro-2-hydroxy-1-naphthalenyl)thio]-2-oxopropanoic acid	InChI=1S/C13H12O4S/c14-10-6-5-8-3-1-2-4-9(8)12(10)18-7-11(15)13(16)17/h1-6,10,12,14H,7H2,(H,16,17)/t10-,12-/m1/s1	QXVZFNDFYUXZBW-ZYHUDNBSSA-N				kegg	C14799;	;formula	C13H12O4S
chebi:3394				carbetamide		C12H16N2O3	(2S)-1-(ethylamino)-1-oxopropan-2-yl phenylcarbamate	InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m0/s1	236.26700	AMRQXHFXNZFDCH-VIFPVBQESA-N	CCNC(=O)[C@H](C)OC(=O)Nc1ccccc1		chebi:23003	chebi:29347		pesticides	carbetamide;	;kegg	C11075;	;formula	C12H16N2O3;	;cas	16118-49-3;	;agr	IND23225565;	;reaxys	2983326;	;pmid	20183088	5016617
chebi:30804				isophthalate(1-)		OC(=O)c1cccc(c1)C([O-])=O	165.12290	hydrogen isophthalate	QQVIHTHCMHWDBS-UHFFFAOYSA-M	InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1	3-carboxybenzoate	C8H5O4		chebi:35695		gmelin	1947083;	;metacyc	CPD0-1267;	;formula	C8H5O4
chebi:112910				(3-chloro-1-benzothiophen-2-yl)-[2-(2-chloro-6-methylphenyl)imino-4-methylene-3-thia-1-azaspiro[4.5]decan-1-yl]methanone		C25H22Cl2N2OS2	WVXRLXIHTFSYSM-UHFFFAOYSA-N	501.494	CC1=C(C(=CC=C1)Cl)N=C2N(C3(CCCCC3)C(=C)S2)C(=O)C4=C(C5=CC=CC=C5S4)Cl	InChI=1S/C25H22Cl2N2OS2/c1-15-9-8-11-18(26)21(15)28-24-29(25(16(2)31-24)13-6-3-7-14-25)23(30)22-20(27)17-10-4-5-12-19(17)32-22/h4-5,8-12H,2-3,6-7,13-14H2,1H3				lincs	LSM-24320;	;formula	C25H22Cl2N2OS2
chebi:30262				2,4,6-tris(hydroxyamino)-1,3,5-triazine		ONc1nc(NO)nc(NO)n1	FZVSRQPFVSOCAU-UHFFFAOYSA-N	C3H6N6O3	InChI=1S/C3H6N6O3/c10-7-1-4-2(8-11)6-3(5-1)9-12/h10-12H,(H3,4,5,6,7,8,9)	N,N',N''-trihydroxy-1,3,5-triazine-2,4,6-triamine	174.11838				beilstein	651122;	;cas	23374-70-1;	;formula	C3H6N6O3
chebi:50634				acetazolamide(1-)		acetazolamide	InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H3,5,6,7,9,10,11)/p-1	C4H5N4O3S2	CC(=O)Nc1nnc(s1)S([NH-])(=O)=O	PPCFSEIOYQJRDN-UHFFFAOYSA-M	[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonyl]azanide	221.23966				formula	C4H5N4O3S2
chebi:129887				N-[[(2R,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C25H35N3O5S/c1-18-15-28(19(2)17-29)25(30)14-20-13-21(26(3)4)11-12-23(20)33-24(18)16-27(5)34(31,32)22-9-7-6-8-10-22/h6-13,18-19,24,29H,14-17H2,1-5H3/t18-,19-,24+/m1/s1	YDVGKUJDDDVPAV-IECBHUPTSA-N	489.630	C25H35N3O5S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO		chebi:35358		lincs	LSM-41438;	;formula	C25H35N3O5S
chebi:77726				1-decanoyl-sn-glycero-3-phosphocholine		1-decanoyl-sn-glycero-3-phosphocholine betaine	1-Capryl-2-lysophosphatidylcholine	SECPDKKEUKDCPG-QGZVFWFLSA-N	1-Decanoyllysolecithin	411.47060	Lysophosphatidylcholine(10:0)	CCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C	LyPC(10:0/0:0)	1-decanoyl-sn-glycero-3-phosphocholine	LysoPC(10:0/0:0)	(2R)-3-(decanoyloxy)-2-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate	1-Decanoyl-sn-glycerol-3-phosphorylcholine	LPC 10:0/0:0	C18H38NO7P	Lysophosphatidylcholine(10:0/0:0)	LPC(10:0/0:0)	LysoPC(10:0)	1-capryl-sn-glycero-3-phosphocholine	1-Capryl-L-alpha-phosphorylcholine	InChI=1S/C18H38NO7P/c1-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19(2,3)4/h17,20H,5-16H2,1-4H3/t17-/m1/s1	LyPC(10:0)	PC(10:0/0:0)		chebi:58168	chebi:87658		hmdb	HMDB03752;	;reaxys	5631430;	;formula	C18H38NO7P;	;lipid_maps_instance	LMGP01050005
chebi:60897				(3R)-3-hydroxy-D-aspartic acid		threo-D-3-hydroxyaspartic acid	N[C@H]([C@@H](O)C(O)=O)C(O)=O	(3R)-3-hydroxy-D-aspartic acid	(2R,3R)-2-amino-3-hydroxysuccinic acid	InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m1/s1	(2R,3R)-2-amino-3-hydroxybutanedioic acid	threo-beta-hydroxy-D-aspartic acid	C4H7NO5	(R,R)-3-hydroxyaspartic acid	D-threo-3-hydroxyaspartic acid	149.10210	threo-3-hydroxy-D-aspartic acid	D-threo-beta-hydroxyaspartic acid	YYLQUHNPNCGKJQ-JCYAYHJZSA-N		chebi:60887		reaxys	2046211;	;formula	C4H7NO5;	;pmid	12835921
chebi:76491				(3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoyl-CoA(4-)		C47H70N7O18P3S	(R)-3-hydroxy-(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-coenzyme A(4-)	(3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoyl-coenzyme A(4-)	(R)-3-OH-C26:6(omega-3)-CoA(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C47H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,33-36,40-42,46,55,58-59H,4,7,10,13,16,19,22-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t35-,36-,40-,41-,42+,46-/m1/s1	D-3-hydroxy-(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA(4-)	1146.08100	(R)-3-hydroxy-(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA(4-)	(3R)-hydroxy-(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA	HJHGIVNGUOBMSF-BDGXUZSASA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,8Z,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosa-8,11,14,17,20,23-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}		chebi:57319	chebi:65102		formula	C47H70N7O18P3S
chebi:123357				3-[(4-methylphenyl)hydrazinylidene]-2-piperidinone		CC1=CC=C(C=C1)NN=C2CCCNC2=O	InChI=1S/C12H15N3O/c1-9-4-6-10(7-5-9)14-15-11-3-2-8-13-12(11)16/h4-7,14H,2-3,8H2,1H3,(H,13,16)	217.267	BWCYYCWSCABXGH-UHFFFAOYSA-N	C12H15N3O				lincs	LSM-34799;	;formula	C12H15N3O
chebi:123056				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC=CC=N5	InChI=1S/C28H27F3N4O5/c29-28(30,31)16-4-6-17(7-5-16)34-27(38)35-18-8-9-23-21(11-18)22-12-20(39-24(15-36)26(22)40-23)13-25(37)33-14-19-3-1-2-10-32-19/h1-11,20,22,24,26,36H,12-15H2,(H,33,37)(H2,34,35,38)/t20-,22-,24+,26+/m0/s1	C28H27F3N4O5	NNNMMCMDOXLHLD-LFSKCEFNSA-N	556.534				lincs	LSM-34499;	;formula	C28H27F3N4O5
chebi:109243				2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylic acid O4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] ester O3,O5-diethyl ester		C24H28N2O7	InChI=1S/C24H28N2O7/c1-5-31-22(28)19-14(3)25-15(4)20(23(29)32-6-2)21(19)24(30)33-13-18(27)26-12-11-16-9-7-8-10-17(16)26/h7-10,19,21H,5-6,11-13H2,1-4H3	456.489	JASALOSCNYTWES-UHFFFAOYSA-N	CCOC(=O)C1C(C(=C(N=C1C)C)C(=O)OCC)C(=O)OCC(=O)N2CCC3=CC=CC=C32				lincs	LSM-20640;	;formula	C24H28N2O7
chebi:99648				N-[(3,4-dichlorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]acetamide		InChI=1S/C23H27Cl2N3O5/c1-32-20-5-3-2-4-18(20)27-23(31)28-19-9-7-15(33-21(19)13-29)11-22(30)26-12-14-6-8-16(24)17(25)10-14/h2-6,8,10,15,19,21,29H,7,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t15-,19+,21-/m1/s1	C23H27Cl2N3O5	496.384	COC1=CC=CC=C1NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	XCDRDXJNPKYISK-MFMILTCTSA-N				lincs	LSM-11027;	;formula	C23H27Cl2N3O5
chebi:122916				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		599.556	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	DCKQIPUZKHPVQM-HAGKMHAYSA-N	C30H28F3N3O7	InChI=1S/C30H28F3N3O7/c31-30(32,33)17-2-4-18(5-3-17)35-29(39)36-19-6-8-23-21(10-19)22-11-20(42-26(14-37)28(22)43-23)12-27(38)34-13-16-1-7-24-25(9-16)41-15-40-24/h1-10,20,22,26,28,37H,11-15H2,(H,34,38)(H2,35,36,39)/t20-,22+,26+,28-/m1/s1				lincs	LSM-34359;	;formula	C30H28F3N3O7
chebi:34314				2S-Hydroxytetradecanoic acid		2S-Hydroxytetradecanoate	JYZJYKOZGGEXSX-ZDUSSCGKSA-N	CCCCCCCCCCCC[C@H](O)C(O)=O	2S-Hydroxytetradecanoic acid	InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m0/s1	244.371	C14H28O3		chebi:24654		kegg	C13790;	;formula	C14H28O3
chebi:58181				trans-beta-D-glucosyl-2-hydroxycinnamate		InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-5+/t10-,12-,13+,14-,15-/m1/s1	GVRIYIMNJGULCZ-ZMKUSUEASA-M	325.29070	trans-beta-D-glucosyl-2-hydroxycinnamate anion	C15H17O8	OC[C@H]1O[C@@H](Oc2ccccc2\\C=C\\C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O	trans-beta-D-glucosyl-2-hydroxycinnamate(1-)		chebi:36059		formula	C15H17O8
chebi:66995				N-(2-hydroxyhexacosanoyl)eicosasphinganine		N-(2-hydroxyhexacosanoyl)-C20-sphinganine	N-(2-hydroxyhexacosanoyl)-eicosasphinganine	N-(2-hydroxyhexacosanoyl)icosasphinganine	N-[(2S,3R)-1,3-dihydroxyicosan-2-yl]-2-hexacosanamide	InChI=1S/C46H93NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-45(50)46(51)47-43(42-48)44(49)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h43-45,48-50H,3-42H2,1-2H3,(H,47,51)/t43-,44+,45?/m0/s1	UGCVVUIFSSIJJV-ZWBBIZCESA-N	CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC	C46H93NO4	724.23490	DHC-B' 20:0/26:0	Cer(d20:0/26:0(2OH))		chebi:71984		formula	C46H93NO4;	;lipid_maps_instance	LMSP02020040
chebi:49294				cis-6-hydroxyhex-3-enoyl-CoA		InChI=1S/C27H44N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,14-16,20-22,26,35,38-39H,5-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/b4-3-/t16-,20-,21-,22+,26-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3Z)-6-hydroxyhex-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C27H44N7O18P3S	879.66192	HZHMFZAKYSAIGU-YINSCCIPSA-N	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C/CCO		chebi:49281		formula	C27H44N7O18P3S
chebi:30313		chebi:25056	chebi:14519		lipoate		205.31962	6-thioctate	5-(1,2-dithiolan-3-yl)pentanoate	thioctate	5-(1,2-dithiolan-3-yl)valerate	[O-]C(=O)CCCCC1CCSS1	6-thiotate	5-(dithiolan-3-yl)valerate	6,8-thiotate	1,2-dithiolane-3-valerate	5-[3-(1,2-dithiolanyl)]pentanoate	1,2-dithiolane-3-pentanoate	6,8-thioctate	C8H13O2S2	InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1	AGBQKNBQESQNJD-UHFFFAOYSA-M	liponate	5-[1,2]Dithiolan-3-yl-pentanoate		chebi:59848		gmelin	2110645;	;reaxys	4993294;	;formula	C8H13O2S2
chebi:89640				Nicotinamide N-oxide		138.124	1-Oxy-nicotinamide	3-carbamoylpyridin-1-ium-1-olate	1-Oxide-3-Pyridinecarboxamide	Nicotinamide-N-oxide	1-Oxide-nicotinamide	O=C(N)C1=C[N+]([O-])=CC=C1	1-Oxide-(8CI)-nicotinamide	Nicotinamide 1-oxide	Nicotinamide N1-oxide	C6H6N2O2	InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)	USSFUVKEHXDAPM-UHFFFAOYSA-N				cas	1986-81-8;	;hmdb	HMDB02730;	;pmid	135660	1491034;	;formula	C6H6N2O2
chebi:34218				2,3,4,4'-tetrachlorobiphenyl		2,3,4,4'-tetrachloro-1,1'-biphenyl	1,1'-Biphenyl, 2,3,4,4'-tetrachloro-	XLDBTRJKXLKYTC-UHFFFAOYSA-N	Clc1ccc(cc1)-c1ccc(Cl)c(Cl)c1Cl	PCB 60	2,3,4,4'-Tetrachlorobiphenyl	291.98684	C12H6Cl4	InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)9-5-6-10(14)12(16)11(9)15/h1-6H		chebi:36720	chebi:27096		cas	33025-41-1;	;beilstein	5016362;	;kegg	C14361;	;formula	C12H6Cl4
chebi:67213				2'-deamino-2'-hydroxyneamine(3+)		(1R,2R,3S,4R,6S)-4,6-diazaniumyl-2,3-dihydroxycyclohexyl 6-azaniumyl-6-deoxy-alpha-D-glucopyranoside	C12H28N3O7	[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	326.36660	AWRLKTYNEGEURZ-JCLMPDJQSA-Q	(1R,2R,3S,4R,6S)-4,6-diammonio-2,3-dihydroxycyclohexyl 6-ammonio-6-deoxy-alpha-D-glucopyranoside	InChI=1S/C12H25N3O7/c13-2-5-7(17)8(18)10(20)12(21-5)22-11-4(15)1-3(14)6(16)9(11)19/h3-12,16-20H,1-2,13-15H2/p+3/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1	2'-deamino-2'-hydroxyneamine				metacyc	CPD-14128;	;formula	C12H28N3O7;	;pmid	21983602
chebi:121220				2-(3-pyridinyl)-4-thiophen-2-ylthiazole		InChI=1S/C12H8N2S2/c1-3-9(7-13-5-1)12-14-10(8-16-12)11-4-2-6-15-11/h1-8H	C1=CC(=CN=C1)C2=NC(=CS2)C3=CC=CS3	C12H8N2S2	244.338	MQPPHGXKPCJSBY-UHFFFAOYSA-N				lincs	LSM-32663;	;formula	C12H8N2S2
chebi:2628				ambenonium chloride		InChI=1S/C28H40Cl2N4O2.2ClH/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30;;/h9-16H,5-8,17-22H2,1-4H3;2*1H	[Cl-].[Cl-].CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl	2,2'-[(1,2-dioxoethane-1,2-diyl)diimino]bis[N-(2-chlorobenzyl)-N,N-diethylethanaminium] dichloride	Chlorure d'ambenonium	Cloruro de ambenonio	N,N'-Bis(2-diethylaminoethyl)oxamide bis(2-chlorobenzyl chloride)	ambenonium chloride	Ambenonium dichloride	DXUUXWKFVDVHIK-UHFFFAOYSA-N	C28H42Cl4N4O2	Ambestigmin chloride	608.47100	(Oxalylbis(iminoethylene))bis((o-chlorobenzyl)diethylammonium) dichloride	C28H42Cl2N4O2.2Cl	ambenonii chloridum				beilstein	7563564;	;kegg	D01001;	;formula	C28H42Cl2N4O2.2Cl	C28H42Cl4N4O2;	;drugbank	DB01122;	;cas	115-79-7;	;patent	DE1024517
chebi:121474				4-(4-chlorophenyl)-N-(3-pyridinylmethyl)-6-(trifluoromethyl)-2-pyrimidinamine		VGGVWXJWWBYLBZ-UHFFFAOYSA-N	364.753	InChI=1S/C17H12ClF3N4/c18-13-5-3-12(4-6-13)14-8-15(17(19,20)21)25-16(24-14)23-10-11-2-1-7-22-9-11/h1-9H,10H2,(H,23,24,25)	C17H12ClF3N4	C1=CC(=CN=C1)CNC2=NC(=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)Cl				lincs	LSM-32917;	;formula	C17H12ClF3N4
chebi:116600				LSM-28055		328.287	COC1=CC=CC(=C1)C(=O)NN=C2CCCC2C(=O)C(F)(F)F	C15H15F3N2O3	QQLZMJUYUNOJOL-UHFFFAOYSA-N	InChI=1S/C15H15F3N2O3/c1-23-10-5-2-4-9(8-10)14(22)20-19-12-7-3-6-11(12)13(21)15(16,17)18/h2,4-5,8,11H,3,6-7H2,1H3,(H,20,22)		chebi:22723		lincs	LSM-28055;	;formula	C15H15F3N2O3
chebi:76289				dTDP-4-dehydro-6-deoxy-alpha-D-gulose		thymidine 5'-[3-(6-deoxy-alpha-D-ribo-hexopyranos-4-ulosyl) dihydrogen diphosphate]	dTDP-4-oxo-6-deoxy-D-allose	PSXWNITXWWECNY-MCPUFDOLSA-N	C16H24N2O15P2	dTDP-4-dehydro-6-deoxy-alpha-D-allose	546.31370	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O	thymidine 5'-[3-(4-dehydro-6-deoxy-alpha-D-gulopyranosyl) dihydrogen diphosphate]	InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12-,13-,15-/m1/s1				kegg	C11926;	;formula	C16H24N2O15P2
chebi:100540				2-[(1R,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		PTZKUMYBXIPSAJ-MNUQHFOJSA-N	489.513	InChI=1S/C25H29F2N3O5/c1-30(2)12-24(33)29-16-4-6-21-18(8-16)19-9-17(34-22(13-31)25(19)35-21)10-23(32)28-11-14-7-15(26)3-5-20(14)27/h3-8,17,19,22,25,31H,9-13H2,1-2H3,(H,28,32)(H,29,33)/t17-,19+,22+,25-/m0/s1	C25H29F2N3O5	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=C(C=CC(=C4)F)F		chebi:22475		lincs	LSM-11914;	;formula	C25H29F2N3O5
chebi:15692		chebi:1337	chebi:11677		3'-demethylstaurosporine		InChI=1S/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/t16-,19-,25-,27+/m1/s1	3'-Demethylstaurosporine	C27H24N4O3	YFYYWLWHOINTHH-FCHZLITKSA-N	(5S,6R,7R,9R)-6-hydroxy-5-methyl-7-methylamino-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one	452.50462	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13				kegg	C07349;	;formula	C27H24N4O3
chebi:66604				lycoperine A		495.73970	WDJDPNAURLPQIO-QDLVWTCJSA-N	(-)-lycoperine A	C31H49N3O2	[H][C@]12C[C@@H](C)CC(C[C@@H]3CCC[C@H](CC4=C5CCCN(C(C)=O)[C@@]5([H])C[C@@H](C)C4)N3)=C1CCCN2C(C)=O	InChI=1S/C31H49N3O2/c1-20-14-24(28-10-6-12-33(22(3)35)30(28)16-20)18-26-8-5-9-27(32-26)19-25-15-21(2)17-31-29(25)11-7-13-34(31)23(4)36/h20-21,26-27,30-32H,5-19H2,1-4H3/t20-,21-,26-,27+,30-,31-/m0/s1	1,1'-[(2R,6S)-piperidine-2,6-diylbis{methanediyl[(7S,8aS)-7-methyl-3,4,6,7,8,8a-hexahydroquinoline-5,1(2H)-diyl]}]diethanone		chebi:22160		pmid	16381583;	;formula	C31H49N3O2;	;reaxys	19931970
chebi:35071				beta-Zearalanol		C18H26O5	DWTTZBARDOXEAM-JSGCOSHPSA-N	C[C@H]1CCC[C@@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1	InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1	beta-Zearalanol	322.397	Taleranol		chebi:25106		cas	42422-68-4;	;kegg	D05992	C14753;	;formula	C18H26O5
chebi:121938				8,9-dimethyl-N-(3-methylphenyl)-3-[2-(4-morpholinyl)ethyl]-4H-[1,3]thiazino[6,5-b]quinolin-2-imine		446.610	FRJAILGXXXSCHA-UHFFFAOYSA-N	C26H30N4OS	CC1=CC(=CC=C1)N=C2N(CC3=C(S2)N=C4C(=C(C=CC4=C3)C)C)CCN5CCOCC5	InChI=1S/C26H30N4OS/c1-18-5-4-6-23(15-18)27-26-30(10-9-29-11-13-31-14-12-29)17-22-16-21-8-7-19(2)20(3)24(21)28-25(22)32-26/h4-8,15-16H,9-14,17H2,1-3H3				lincs	LSM-33381;	;formula	C26H30N4OS
chebi:51510				(S)-benzoin		O[C@H](C(=O)c1ccccc1)c1ccccc1	(S)-(+)-benzoin	(2S)-2-hydroxy-1,2-diphenylethanone	C14H12O2	ISAOCJYIOMOJEB-ZDUSSCGKSA-N	InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H/t13-/m0/s1	(S)-benzoin	212.24388		chebi:17682		beilstein	2211318;	;formula	C14H12O2
chebi:49070				3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid		InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/t7-,9+/m1/s1	C9H10O4	3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoic acid	[H]C(=C([H])C1=CC=C[C@@H](O)[C@H]1O)C(O)=O	182.17330	AEUBLTTWYCDTGM-APPZFPTMSA-N		chebi:32328		formula	C9H10O4
chebi:82837				1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine		CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C/CCCCCC	Phosphatidylethanolamine(34:2)	1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphoethanolamine	Phosphatidylethanolamine(18:1n9/16:1n7)	PE(18:1(9Z)/16:1(9Z))	PE(18:1n9/16:1n7)	GPEtn(18:1/16:1)	GPEtn(18:1n9/16:1n7)	Phosphatidylethanolamine(18:1/16:1)	715.98050	PE(34:2)	(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-hexadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate	InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,37H,3-13,15,19-36,40H2,1-2H3,(H,43,44)/b16-14-,18-17-/t37-/m1/s1	UIELPOKGTOHFNL-AVWHJSSGSA-N	C39H74NO8P	GPEtn(18:1w9/16:1w7)	1-(9Z-octadecenoyl)-2-(9Z-hexadecenoyl)-glycero-3-phosphoethanolamine	Phosphatidylethanolamine(18:1w9/16:1w7)	GPEtn(34:2)	PE(18:1w9/16:1w7)	PE(18:1/16:1)		chebi:64674		hmdb	HMDB09056;	;reaxys	26691668;	;formula	C39H74NO8P;	;lipid_maps_instance	LMGP02011198
chebi:127030				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		InChI=1S/C36H39F3N4O4/c1-23-19-43(24(2)22-44)34(45)18-27-17-29(40-35(46)41-31-10-6-8-26-7-4-5-9-30(26)31)15-16-32(27)47-33(23)21-42(3)20-25-11-13-28(14-12-25)36(37,38)39/h4-17,23-24,33,44H,18-22H2,1-3H3,(H2,40,41,46)/t23-,24-,33-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)CC5=CC=C(C=C5)C(F)(F)F)[C@@H](C)CO	HMCLAGFKTYIJCB-IKTKBOKFSA-N	648.716	C36H39F3N4O4				lincs	LSM-38593;	;formula	C36H39F3N4O4
chebi:43644				(3S)-3-[(2S)-2-amino-3-oxobutyl]pyrrolidin-2-one		C8H14N2O2	InChI=1S/C8H14N2O2/c1-5(11)7(9)4-6-2-3-10-8(6)12/h6-7H,2-4,9H2,1H3,(H,10,12)/t6-,7-/m0/s1	170.20900	SFDIYLJAXOWYNO-BQBZGAKWSA-N	(3S)-3-[(2S)-2-AMINO-3-OXOBUTYL]PYRROLIDIN-2-ONE	(3S)-3-[(2S)-2-amino-3-oxobutyl]pyrrolidin-2-one	CC(=O)[C@@H](N)C[C@@H]1CCNC1=O		chebi:74223		formula	C8H14N2O2
chebi:82851				phthalimides		C8NO2R5	142.09110	[*]N1C(=O)c2c(C1=O)c([*])c([*])c([*])c2[*]		chebi:35356		formula	C8NO2R5
chebi:6646				Mahanimbine		InChI=1S/C23H25NO/c1-15(2)8-7-12-23(4)13-11-18-21-19(14-16(3)22(18)25-23)17-9-5-6-10-20(17)24-21/h5-6,8-11,13-14,24H,7,12H2,1-4H3	Mahanimbine	331.452	C23H25NO	HTNVFUBCWIYPJN-UHFFFAOYSA-N	CC(C)=CCCC1(C)Oc2c(C)cc3c4ccccc4[nH]c3c2C=C1				cas	21104-28-9;	;kegg	C09220;	;knapsack	C00001745;	;formula	C23H25NO
chebi:68814				cytoglobosin A		C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\\C=C\\C[C@H](C)[C@@H]3[C@@H](CC2=O)C(=O)C(O)=C3C)[C@H](O)C1=C	InChI=1S/C32H36N2O5/c1-15-8-7-10-22-28(36)17(3)16(2)27-24(12-19-14-33-23-11-6-5-9-20(19)23)34-31(39)32(22,27)25(35)13-21-26(15)18(4)29(37)30(21)38/h5-7,9-11,14-16,21-22,24,26-28,33,36-37H,3,8,12-13H2,1-2,4H3,(H,34,39)/b10-7+/t15-,16+,21+,22-,24-,26-,27-,28+,32+/m0/s1	C32H36N2O5	VROGJHMZKMLYET-NKUOSLKNSA-N	528.63860	(3S,3aR,4S,6S,6aR,7E,10S,10aR,13aR,15aR)-6,12-dihydroxy-3-(1H-indol-3-ylmethyl)-4,10,11-trimethyl-5-methylidene-2,3,3a,4,5,6,6a,9,10,10a,13a,14-dodecahydro-1H-cyclopenta[7,8]cyclodeca[1,2-d]isoindole-1,13,15-trione				chemspider	24676268;	;pmid	20225834;	;formula	C32H36N2O5;	;reaxys	20548377
chebi:133469				pyroglutamine		3-Aminoglutarimide	128.129	3-aminopiperidine-2,6-dione	3-Amino-2,6-piperidinedione	alpha-aminoglutarimide	C5H8N2O2	alpha-Aminoglutarimide	NPWMTBZSRRLQNJ-UHFFFAOYSA-N	3-amino-1,6-dioxopiperidine	InChI=1S/C5H8N2O2/c6-3-1-2-4(8)7-5(3)9/h3H,1-2,6H2,(H,7,8,9)	C1(NC(C(CC1)N)=O)=O		chebi:35356		cas	2353-44-8;	;reaxys	81982;	;formula	C5H8N2O2
chebi:50657				exiguamine B		YOXFPJITBOPKPN-YMXBGEKHSA-O	C25H26N5O7	(1'S,4R)-9'-(2-aminoethyl)-1',5'-dihydroxy-1,3,3',3'-tetramethyl-2,5,8',12'-tetraoxo-1',2',3',8',11',12'-hexahydrospiro[imidazolidine-4,7'-pyrano[3,2-e:5,4-f']diindol[3]ium]	CN1C(=O)N(C)[C@]2(Oc3c(O)cc4c([C@H](O)C[N+]4(C)C)c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)C1=O	508.50344	InChI=1S/C25H25N5O7/c1-28-23(35)25(29(2)24(28)36)18-17(21(34)19-14(20(18)33)10(5-6-26)8-27-19)16-15-11(7-12(31)22(16)37-25)30(3,4)9-13(15)32/h7-8,13,32H,5-6,9,26H2,1-4H3,(H-,27,31,33,34)/p+1/t13-,25-/m1/s1				formula	C25H26N5O7
chebi:48868				sn-1-O-(geranylgeranyl)glycerol 3-phosphate		444.54180	InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/b20-11+,21-13+,22-15+/t23-/m1/s1	(2R)-2-hydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl dihydrogen phosphate	BJLPWUCPFAJINB-IGQSPZABSA-N	C23H41O6P	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@@H](O)COP(O)(O)=O		chebi:48869		beilstein	10308191;	;formula	C23H41O6P
chebi:118195				N-[(2S,3S,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		InChI=1S/C20H29FN2O6S/c21-15-1-4-17(5-2-15)30(26,27)22-10-7-16-3-6-18(19(13-24)29-16)23-20(25)14-8-11-28-12-9-14/h1-2,4-5,14,16,18-19,22,24H,3,6-13H2,(H,23,25)/t16-,18+,19-/m1/s1	C1C[C@@H]([C@H](O[C@H]1CCNS(=O)(=O)C2=CC=C(C=C2)F)CO)NC(=O)C3CCOCC3	444.519	C20H29FN2O6S	RRSRGJAXJRQFPD-NZSAHSFTSA-N				lincs	LSM-29644;	;formula	C20H29FN2O6S
chebi:109351				benzamidothiourea		InChI=1S/C8H9N3OS/c9-8(13)11-10-7(12)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H3,9,11,13)	195.243	C1=CC=C(C=C1)C(=O)NNC(=S)N	OWKWAVBMKKZMHE-UHFFFAOYSA-N	C8H9N3OS		chebi:22723		lincs	LSM-20749;	;formula	C8H9N3OS
chebi:222828				monoethylglycinexylidide		CCNCC(=O)Nc1c(C)cccc1C	Ethylglycylxylidide	C12H18N2O	2-Ethylamino-2,6-acetoxylidine	InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)	N-(2,6-dimethylphenyl)-N(2)-ethylglycinamide	2-Ethylamino-2',6'-acetoxylidide	omega-(ethylamino)-2',6'-dimethylacetanilide	N-Ethylglycinexylidide	N-(2,6-Dimethylphenyl)-2-(ethylamino)acetamide	206.28410	norlidocaine	Lidocaine N-de-ethylated metabolite	WRMRXPASUROZGT-UHFFFAOYSA-N		chebi:22475		beilstein	2417108;	;kegg	C16561;	;hmdb	HMDB60656;	;formula	C12H18N2O;	;cas	7728-40-7;	;reaxys	2417108;	;pmid	22468031	22452841	9989796	22212047	17296334	7071904
chebi:99825				N-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide		CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H](C)[C@@H](CN(C)CC2=C(C=CC(=C2)F)F)OC)[C@@H](C)CO	484.602	VKCFDPYGFDYBIC-AXHZCLLHSA-N	InChI=1S/C24H34F2N2O4S/c1-17-6-9-22(10-7-17)33(30,31)28(19(3)16-29)13-18(2)24(32-5)15-27(4)14-20-12-21(25)8-11-23(20)26/h6-12,18-19,24,29H,13-16H2,1-5H3/t18-,19-,24+/m0/s1	C24H34F2N2O4S		chebi:35358		lincs	LSM-11204;	;formula	C24H34F2N2O4S
chebi:126538				(1S,2aS,8bS)-N-(2,5-difluorophenyl)-1-(hydroxymethyl)-2-(3-pyridinylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		C24H22F2N4O2	C1[C@@H]2[C@@H]([C@H](N2CC3=CN=CC=C3)CO)C4=CC=CC=C4N1C(=O)NC5=C(C=CC(=C5)F)F	InChI=1S/C24H22F2N4O2/c25-16-7-8-18(26)19(10-16)28-24(32)30-13-21-23(17-5-1-2-6-20(17)30)22(14-31)29(21)12-15-4-3-9-27-11-15/h1-11,21-23,31H,12-14H2,(H,28,32)/t21-,22-,23+/m1/s1	FGRNHJGXTXXJTE-ZLNRFVROSA-N	436.455				lincs	LSM-38102;	;formula	C24H22F2N4O2
chebi:30449				validamine		C7H15NO4	InChI=1S/C7H15NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h3-7,9-12H,1-2,8H2/t3-,4+,5-,6+,7+/m1/s1	GSQYAWMREAXBHF-UOYQFSTFSA-N	N[C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1-Amino-1,5,6-trideoxy-5-(hydroxymethyl)-D-chiro-inositol	1D-1-amino-1,5,6-trideoxy-5-(hydroxymethyl)-chiro-inositol	177.19830	(1R,2S,3S,4S)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol	(+)-validamine				cas	32780-32-8;	;beilstein	2205586;	;reaxys	2205586;	;formula	C7H15NO4
chebi:2927				Auricularine		RTHNIWHULJBNTJ-BXFVMDGOSA-N	InChI=1S/C33H42N4/c1-21-19-25-28(31(2,3)20-21)29(30-23(15-17-36(4)5)22-11-7-9-13-26(22)34-30)32-16-18-37(6)33(25,32)35-27-14-10-8-12-24(27)32/h7-14,19,25,28-29,34-35H,15-18,20H2,1-6H3/t25-,28-,29-,32+,33+/m0/s1	Auricularine	CN(C)CCc1c([nH]c2ccccc12)[C@@H]1[C@@H]2[C@H](C=C(C)CC2(C)C)[C@]23Nc4ccccc4[C@]12CCN3C	C33H42N4	494.715				cas	73706-32-8;	;kegg	C09043;	;formula	C33H42N4
chebi:74713				3,6-diaminoacridine(2+)		C13H13N3	3-amino-6-ammonioacridinium	InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2/p+2	WDVSHHCDHLJJJR-UHFFFAOYSA-P	Nc1ccc2cc3ccc([NH3+])cc3[nH+]c2c1	211.26240				formula	C13H13N3
chebi:132413				Cys-Tyr thioether		C13H14N2O3S	278.073	C(C(*)=O)(N*)CSC(CC=1C=CC(=CC1)O)C(C(*)=O)N*				pmid	21760885;	;formula	C13H14N2O3S
chebi:99763				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]-4-methylbenzenesulfonamide		457.548	AGCDJJGGWAFKHW-CBQOVEMMSA-N	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCN3C=C(N=N3)C4=CN=CC=C4	InChI=1S/C22H27N5O4S/c1-16-4-7-19(8-5-16)32(29,30)25-20-9-6-18(31-22(20)15-28)10-12-27-14-21(24-26-27)17-3-2-11-23-13-17/h2-5,7-8,11,13-14,18,20,22,25,28H,6,9-10,12,15H2,1H3/t18-,20+,22+/m1/s1	C22H27N5O4S				lincs	LSM-11142;	;formula	C22H27N5O4S
chebi:3510		chebi:554578		ceftibuten		cis-ceftibuten	InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1	ceftibutene	(+)-(6R,7R)-7-((Z)-2-(2-amino-4-thiazolyl)-4-carboxycrotonamido)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid	ceftibuten	(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	C15H14N4O6S2	410.42500	UNJFKXSSGBWRBZ-BJCIPQKHSA-N	[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\\c1csc(N)n1)C(O)=O	7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-3,4-didehydrocepham-4-carboxylic acid	ceftibuteno	ceftibutenum		chebi:23066	chebi:35692		wikipedia	Ceftibuten;	;beilstein	5892046;	;kegg	C08117	D00922;	;formula	C15H14N4O6S2	410.42500;	;drugbank	DB01415;	;cas	97519-39-6;	;patent	US4634697	EP136721
chebi:83529				N,O-didesmethylvenlafaxine		MMSWXJSQCAEDLK-UHFFFAOYSA-N	CNCC(c1ccc(O)cc1)C1(O)CCCCC1	N-desmethyldesvenlafaxine	249.34860	C15H23NO2	4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenol	InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3		chebi:23480		cas	135308-74-6;	;reaxys	8846364;	;formula	C15H23NO2
chebi:58563				(R)-1-ammoniopropan-2-yl phosphate(1-)		C[C@H](C[NH3+])OP([O-])([O-])=O	YBOLZUJJGUZUDC-GSVOUGTGSA-M	InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-1/t3-/m1/s1	(2R)-1-ammoniopropan-2-yl phosphate	(R)-1-aminopropan-2-yl phosphate	154.08160	C3H9NO4P				formula	C3H9NO4P
chebi:129629				(3aS,4R,9bR)-N-cyclohexyl-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		SWNPATJGLZBUQO-ZSQFBXSQSA-N	449.586	InChI=1S/C27H35N3O3/c1-29-24-13-10-19(18-8-11-21(33-2)12-9-18)16-23(24)26-22(25(29)17-31)14-15-30(26)27(32)28-20-6-4-3-5-7-20/h8-13,16,20,22,25-26,31H,3-7,14-15,17H2,1-2H3,(H,28,32)/t22-,25+,26-/m1/s1	C27H35N3O3	CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CC=C(C=C4)OC)C(=O)NC5CCCCC5)CO				lincs	LSM-41180;	;formula	C27H35N3O3
chebi:51137				mianserin		264.36480	mianserine	mianserinum	mianserina	UEQUQVLFIPOEMF-UHFFFAOYSA-N	C18H20N2	CN1CCN2C(C1)c1ccccc1Cc1ccccc21	InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3	2-methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine	mianserin	1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)pyrazino(1,2-a)azepine				cas	24219-97-4;	;lincs	LSM-1374;	;formula	C18H20N2;	;patent	US3534041	NL6603256;	;beilstein	755346;	;drugbank	DB06148;	;pmid	20825390
chebi:79716				5beta-Estrane-3alpha,17beta-diol		QNKATSBSLLYTMH-QPZWGXJQSA-N	19-Nor-5beta-androstane-3alpha,17beta-diol	InChI=1S/C18H30O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-17,19-20H,2-10H2,1H3/t11-,12-,13+,14-,15-,16+,17+,18+/m1/s1	278.42960	C18H30O2	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@H]34)[C@@H]1CC[C@@H]2O				kegg	C15201;	;formula	C18H30O2
chebi:88434				PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:1(9Z))		Phosphatidylcholine(22:5n3/16:1n7)	GPCho(22:5n3/16:1n7)	PC aa C38:6	(2-{[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(22:5/16:1)	C46H80NO8P	InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23-24,27-28,44H,6-7,9,11-13,15,18,22,25-26,29-43H2,1-5H3/b10-8-,16-14-,19-17-,21-20-,24-23-,28-27-/t44-/m1/s1	XVZHRLZRCCOROP-CIWMBDKCSA-N	PC(22:5/16:1)	GPCho(22:5/16:1)	Lecithin	1-Docosapentaenoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	PC(22:5w3/16:1w7)	Phosphatidylcholine(38:6)	PC(22:5n3/16:1n7)	806.105	C([C@@](COC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(22:5w3/16:1w7)	GPCho(38:6)	PC(38:6)	GPCho(22:5w3/16:1w7)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08693;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H80NO8P;	;pmid	24023812
chebi:101340				LSM-12705		C29H33FN2O5S	QWRJLEHIBFFHOL-IZVMNLJQSA-N	540.648	InChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)25-13-7-6-12-24(25)23-11-5-4-10-22(23)19-37-27(20)17-31(3)38(35,36)28-15-9-8-14-26(28)30/h4-15,20-21,27,33H,16-19H2,1-3H3/t20-,21-,27-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@@H](C)CO		chebi:35358		lincs	LSM-12705;	;formula	C29H33FN2O5S
chebi:117481				N-[(1R,3S,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C26H28F2N2O5	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=C(C=CC(=C5)F)F	UWAUWNPQHFTMFN-DOYXTRFRSA-N	InChI=1S/C26H28F2N2O5/c27-16-3-5-21(28)15(8-16)12-29-24(32)11-18-10-20-19-9-17(30-25(33)7-14-1-2-14)4-6-22(19)35-26(20)23(13-31)34-18/h3-6,8-9,14,18,20,23,26,31H,1-2,7,10-13H2,(H,29,32)(H,30,33)/t18-,20-,23+,26+/m0/s1	486.509				lincs	LSM-28930;	;formula	C26H28F2N2O5
chebi:94121				2,5-dimethoxybenzenesulfonic acid (1,3-dioxo-2-isoindolyl) ester		USKUFPIZNUIYMV-UHFFFAOYSA-N	C16H13NO7S	COC1=CC(=C(C=C1)OC)S(=O)(=O)ON2C(=O)C3=CC=CC=C3C2=O	363.344	InChI=1S/C16H13NO7S/c1-22-10-7-8-13(23-2)14(9-10)25(20,21)24-17-15(18)11-5-3-4-6-12(11)16(17)19/h3-9H,1-2H3		chebi:82851		lincs	LSM-4729;	;formula	C16H13NO7S
chebi:31582				Etilefrine hydrochloride (TN)		Tonus-forte	C10H16NO2.Cl	Etilefrine hydrochloride				cas	943-17-9;	;kegg	D01573;	;formula	C10H16NO2.Cl
chebi:125371				5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one		COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O	414.406	C22H22O8	InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3	YJGVMLPVUAXIQN-UHFFFAOYSA-N				lincs	LSM-36850;	;formula	C22H22O8
chebi:107216				N-(4-acetylphenyl)-2-[(4-oxo-1H-quinazolin-2-yl)thio]butanamide		IVJJEVDRHUKHKE-UHFFFAOYSA-N	381.450	C20H19N3O3S	CCC(C(=O)NC1=CC=C(C=C1)C(=O)C)SC2=NC(=O)C3=CC=CC=C3N2	InChI=1S/C20H19N3O3S/c1-3-17(19(26)21-14-10-8-13(9-11-14)12(2)24)27-20-22-16-7-5-4-6-15(16)18(25)23-20/h4-11,17H,3H2,1-2H3,(H,21,26)(H,22,23,25)		chebi:76224		lincs	LSM-18570;	;formula	C20H19N3O3S
chebi:61643				beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	(Gal)2 (Glc)1 (GlcNAc)3 (Cer)1	C61H105N4O33R	nLc6-Cer	1437.52790		chebi:36642		kegg	G01903;	;pmid	60462	429966;	;formula	C61H105N4O33R
chebi:100934				2-[(2R,3S,6S)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide		391.462	YJKUDHPPBXQQCK-RYRKJORJSA-N	InChI=1S/C20H29N3O5/c1-23(2)12-20(26)22-16-9-8-15(28-18(16)13-24)10-19(25)21-11-14-6-4-5-7-17(14)27-3/h4-9,15-16,18,24H,10-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,18+/m1/s1	CN(C)CC(=O)N[C@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NCC2=CC=CC=C2OC	C20H29N3O5		chebi:22475		lincs	LSM-12307;	;formula	C20H29N3O5
chebi:65728				decatromicin A		821.39400	YKLXDAWPGVZXKC-NMNDIUEASA-N	[H][C@]12C\\C=C\\C\\C(C)=C\\[C@@]3(C)C=C([C@@H](CC)C[C@]33OC(=O)C(C(=O)[C@@]1(CC)[C@]1([H])CC[C@H](C)[C@]([H])(O[C@H]4C[C@@H](O)[C@H](NC(=O)c5[nH]ccc5Cl)[C@@H](C)O4)[C@@]1([H])C=C2)=C3O)C(O)=O	(3S,4S,4aS,6aR,8E,11E,12aS,15S,16aS,20aR,20bR)-4-[(4-{[(3-chloro-1H-pyrrol-2-yl)carbonyl]amino}-2,4,6-trideoxy-beta-D-arabino-hexopyranosyl)oxy]-15,20a-diethyl-21-hydroxy-3,11,12a-trimethyl-18,20-dioxo-1,2,3,4,4a,6a,7,10,12a,15,16,20,20a,20b-tetradecahydro-16a,19-(metheno)benzo[b]naphtho[2,1-j]oxacyclotetradecine-14(18H)-carboxylic acid	InChI=1S/C45H57ClN2O10/c1-7-26-21-45-39(51)34(42(55)58-45)38(50)44(8-2)27(12-10-9-11-23(3)20-43(45,6)22-29(26)41(53)54)14-15-28-30(44)16-13-24(4)37(28)57-33-19-32(49)35(25(5)56-33)48-40(52)36-31(46)17-18-47-36/h9-10,14-15,17-18,20,22,24-28,30,32-33,35,37,47,49,51H,7-8,11-13,16,19,21H2,1-6H3,(H,48,52)(H,53,54)/b10-9+,23-20+/t24-,25+,26-,27+,28-,30+,32+,33-,35+,37-,43-,44+,45+/m0/s1	C45H57ClN2O10		chebi:37581	chebi:3992	chebi:25384		reaxys	8469607;	;formula	C45H57ClN2O10;	;pmid	10726925
chebi:80015				Leinamycin		InChI=1S/C22H26N2O6S3/c1-13-8-9-22(21(3,29)20(28)32-33(22)30)11-18(27)23-14(2)19-24-15(12-31-19)6-4-5-7-16(25)17(26)10-13/h4-7,10,12,14,17,26,29H,8-9,11H2,1-3H3,(H,23,27)/b6-4-,7-5+,13-10+/t14-,17-,21+,22-,33?/m1/s1	C[C@H]1NC(=O)C[C@@]2(CC\\C(C)=C\\[C@@H](O)C(=O)\\C=C\\C=C/c3csc1n3)S(=O)SC(=O)[C@]2(C)O	ZHTRILQJTPJGNK-FYBAATNNSA-N	C22H26N2O6S3	510.64700				cas	120500-15-4;	;kegg	C15677;	;knapsack	C00017555;	;formula	C22H26N2O6S3
chebi:133719				hydroxyoctanoate		hydroxycaprylate	hydroxycaprylates	hydroxyoctanoates		chebi:59558	chebi:59835		formula	
chebi:107773				4,7-dimethoxy-2,3-dimethyl-1H-indole		InChI=1S/C12H15NO2/c1-7-8(2)13-12-10(15-4)6-5-9(14-3)11(7)12/h5-6,13H,1-4H3	205.253	TXUCJSRUALPKHM-UHFFFAOYSA-N	C12H15NO2	CC1=C(NC2=C(C=CC(=C12)OC)OC)C				lincs	LSM-19150;	;formula	C12H15NO2
chebi:110337				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		InChI=1S/C26H26N4O5/c31-15-23-25-21(11-19(34-23)12-24(32)29-13-16-5-8-27-9-6-16)20-10-18(3-4-22(20)35-25)30-26(33)17-2-1-7-28-14-17/h1-10,14,19,21,23,25,31H,11-13,15H2,(H,29,32)(H,30,33)/t19-,21+,23-,25-/m0/s1	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC5=CC=NC=C5	C26H26N4O5	ZUFBUKYSNNXFMC-PYTYSOFPSA-N	474.509				lincs	LSM-21786;	;formula	C26H26N4O5
chebi:121389				N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,5-trimethoxybenzamide		C15H19N3O5	CCC1=NC(=NO1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC	InChI=1S/C15H19N3O5/c1-5-13-17-12(18-23-13)8-16-15(19)9-6-10(20-2)14(22-4)11(7-9)21-3/h6-7H,5,8H2,1-4H3,(H,16,19)	321.329	LRIOLIRAHBAFRT-UHFFFAOYSA-N		chebi:22702		lincs	LSM-32832;	;formula	C15H19N3O5
chebi:68597				clathsterol(2-)		837.04600	(2alpha,3beta,15alpha,16beta,24xi)-15-(acetyloxy)-22,23-bis(butanoyloxy)-16-hydroxystigmastane-2,3-diyl disulfate	C39H64O15S2	InChI=1S/C39H66O15S2/c1-10-13-30(41)51-35(36(25(12-3)21(4)5)52-31(42)14-11-2)22(6)32-34(43)37(50-23(7)40)33-26-16-15-24-19-28(53-55(44,45)46)29(54-56(47,48)49)20-39(24,9)27(26)17-18-38(32,33)8/h21-22,24-29,32-37,43H,10-20H2,1-9H3,(H,44,45,46)(H,47,48,49)/p-2/t22-,24?,25?,26+,27-,28-,29-,32-,33+,34+,35?,36?,37+,38+,39-/m0/s1	[H][C@@]12CCC3C[C@H](OS([O-])(=O)=O)[C@H](C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@H](C)C(OC(=O)CCC)C(OC(=O)CCC)C(CC)C(C)C)[C@@H](O)[C@H](OC(C)=O)[C@@]21[H])OS([O-])(=O)=O	clathsterol dianion	QZCHAQYTIIGVHJ-HXIPBOOUSA-L		chebi:59696		formula	C39H64O15S2
chebi:8222				pinocembrin 7-rhamnosylglucoside		C27H32O13	InChI=1S/C27H32O13/c1-11-20(31)22(33)24(35)26(36-11)40-25-23(34)21(32)18(10-28)39-27(25)37-13-7-14(29)19-15(30)9-16(38-17(19)8-13)12-5-3-2-4-6-12/h2-8,11,16,18,20-29,31-35H,9-10H2,1H3/t11-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1	(2S)-5-hydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	Pinocembrin 7-O-neohesperidoside	564.53520	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O	UVPBNPUZWAOBQX-AFUJZTQMSA-N		chebi:72730	chebi:38748		kegg	C09828;	;formula	C27H32O13;	;lipid_maps_instance	LMPK12140136;	;cas	13241-31-1;	;pmid	21287989	21831384;	;knapsack	C00000993;	;reaxys	73145
chebi:84162				(2E,6E)-farnesoic acid		trans,trans-Farnesoic acid	(2-trans-6-trans) farnesoic acid	(2E,6E)-farnesylic acid	InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/b13-9+,14-11+	(2E,6E)-farnesenic acid	(E,E)-farnesoic acid	236.34990	WJHFZYAELPOJIV-IJFRVEDASA-N	Farnesoic acid	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C(O)=O	(2E,6E)-farnesic acid	C15H24O2	(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienoic acid	all-trans-farnesoic acid		chebi:36969		kegg	C16502;	;formula	C15H24O2;	;cas	462-11-3;	;reaxys	1710394;	;pmid	20965180	23639754	22137909;	;metacyc	CPD-12585
chebi:86532				1-(4-hydroxy-3,5-dimethoxyphenyl)ethanol		InChI=1S/C10H14O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-6,11-12H,1-3H3	4-(1-hydroxyethyl)-2,6-dimethoxyphenol	C10H14O4	198.21580	COc1cc(cc(OC)c1O)C(C)O	DDDDTTULEBRRJZ-UHFFFAOYSA-N		chebi:22743	chebi:51681		reaxys	2330952;	;formula	C10H14O4
chebi:60053				cobalt-precorrin-2(8-)		cobalt-precorrin-2 hexaanion	C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(Cc5c(CCC([O-])=O)c(CC([O-])=O)c6C=C7[N+]8=C(C=C1N2[Co--]48n56)[C@@H](CCC([O-])=O)[C@]7(C)CC([O-])=O)=C(CCC([O-])=O)C3CC([O-])=O	C42H38CoN4O16	BKIWSQUNFCJSOI-HZUOBFSFSA-E	913.70150	{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-3,7,8,12,13,20-hexahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(10-)}cobaltate(6-)	cobalt-precorrin-2	InChI=1S/C42H47N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h14-16,21,23-24H,3-13,17-18H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+2/p-9/b31-15-;/t21?,23-,24-,41+,42+;/m1./s1		chebi:59140		metacyc	CPD-9039;	;formula	C42H38CoN4O16
chebi:112908				N-[(4-methoxyphenyl)methyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]acetamide		COC1=CC=C(C=C1)CNC(=O)CN2C3=C(CCC3)C(=N2)C(F)(F)F	MZSMOOKBLTVFCX-UHFFFAOYSA-N	InChI=1S/C17H18F3N3O2/c1-25-12-7-5-11(6-8-12)9-21-15(24)10-23-14-4-2-3-13(14)16(22-23)17(18,19)20/h5-8H,2-4,9-10H2,1H3,(H,21,24)	353.340	C17H18F3N3O2		chebi:51683		lincs	LSM-24318;	;formula	C17H18F3N3O2
chebi:68788				chaetopyranin		316.39150	6-hydroxy-2-[(1E)-3-hydroxybut-1-en-1-yl]-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-chromene-5-carbaldehyde	C19H24O4	CC(O)\\C=C\\C1CCc2c(O1)cc(CC=C(C)C)c(O)c2C=O	InChI=1S/C19H24O4/c1-12(2)4-6-14-10-18-16(17(11-20)19(14)22)9-8-15(23-18)7-5-13(3)21/h4-5,7,10-11,13,15,21-22H,6,8-9H2,1-3H3/b7-5+	XWZLFKLXNARMNW-FNORWQNLSA-N		chebi:17478		chemspider	10167287;	;pmid	17125234;	;formula	C19H24O4;	;reaxys	19422229
chebi:62880				veliparib		JNAHVYVRKWKWKQ-CYBMUJFWSA-N	C[C@@]1(CCCN1)c1nc2c(cccc2[nH]1)C(N)=O	veliparib	ABT 888	ABT-888	InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1	244.29230	C13H16N4O	2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide	2-[(R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide				lincs	LSM-1146;	;kegg	D09692;	;formula	C13H16N4O;	;cas	912444-00-9;	;reaxys	11335359;	;pmid	19035287	17473206	19759537	20812149	21613406	21227924	21571912	21600381	19790005	21161370	21436403	20610628	20071126	21795476
chebi:95164				LSM-6439		APKFDSVGJQXUKY-PDFZMYFRSA-N	C47H73NO17	924.081	CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@@H]3C(C(C(C(O3)C)O)N)O	InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/t27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,40?,41?,42?,43?,44?,46-,47?/m1/s1				lincs	LSM-6439;	;formula	C47H73NO17
chebi:96317				3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C25H36N6O6	InChI=1S/C25H36N6O6/c1-17-12-31(18(2)15-32)24(33)5-4-8-30-13-20(27-28-30)16-37-23(17)14-29(3)25(34)26-19-6-7-21-22(11-19)36-10-9-35-21/h6-7,11,13,17-18,23,32H,4-5,8-10,12,14-16H2,1-3H3,(H,26,34)/t17-,18+,23+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)N=N2)[C@H](C)CO	BKRQCUCZQROLSQ-YZZKKUAISA-N	516.591		chebi:24995		lincs	LSM-7696;	;formula	C25H36N6O6
chebi:66979				phosphatidylcholine 44:0		C52H104NO8P	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC 44:0	901.74991	GPCho(44:0)	PC(44:0)	phosphatidylcholine(44:0)		chebi:57643		formula	C52H104NO8P
chebi:123738				4-chloro-N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		596.180	InChI=1S/C29H42ClN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21+,22+,28+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C	C29H42ClN3O6S	GOBHPVUGCFRQAG-CLYWQNBRSA-N		chebi:24995		lincs	LSM-35180;	;formula	C29H42ClN3O6S
chebi:106423				1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		462.583	RPMIXOPEMBQBTD-FIKGOQFSSA-N	InChI=1S/C24H38N4O5/c1-8-22(29)28-12-16(4)21(32-7)13-27(6)23(30)19-11-18(26-24(31)25-15(2)3)9-10-20(19)33-14-17(28)5/h9-11,15-17,21H,8,12-14H2,1-7H3,(H2,25,26,31)/t16-,17-,21-/m0/s1	CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)OC[C@@H]1C)C)OC)C	C24H38N4O5		chebi:24995		lincs	LSM-17782;	;formula	C24H38N4O5
chebi:87082				3-[beta-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol		OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	C17H26O15R2	1,2-diacyl-3-O-[beta-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol				formula	C17H26O15R2
chebi:8327				Polythiazide		CYLWJCABXYDINA-UHFFFAOYSA-N	CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(cc2S1(=O)=O)S(N)(=O)=O	439.885	C11H13ClF3N3O4S3	Polythiazide	InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)				cas	346-18-9;	;kegg	D00657	C07766;	;formula	C11H13ClF3N3O4S3
chebi:116983				4-methyl-N-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzamide		XHKPRPYZXAWAGM-UHFFFAOYSA-N	CC1=CC=C(C=C1)C(=O)NC2=CC=C(N(C2=O)C)C(F)(F)F	310.272	InChI=1S/C15H13F3N2O2/c1-9-3-5-10(6-4-9)13(21)19-11-7-8-12(15(16,17)18)20(2)14(11)22/h3-8H,1-2H3,(H,19,21)	C15H13F3N2O2		chebi:22702		lincs	LSM-28431;	;formula	C15H13F3N2O2
chebi:107258				N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[(phenylmethyl)amino]acetamide		YHNZPHABBWZYQH-UHFFFAOYSA-N	InChI=1S/C17H20ClN3O3S/c1-21(2)25(23,24)16-10-14(8-9-15(16)18)20-17(22)12-19-11-13-6-4-3-5-7-13/h3-10,19H,11-12H2,1-2H3,(H,20,22)	C17H20ClN3O3S	CN(C)S(=O)(=O)C1=C(C=CC(=C1)NC(=O)CNCC2=CC=CC=C2)Cl	381.879		chebi:22475		lincs	LSM-18612;	;formula	C17H20ClN3O3S
chebi:781				17-Oxogrindelic acid		C[C@@]1(CC(O)=O)CC[C@@]2(O1)C(C=O)=CC[C@H]1C(C)(C)CCC[C@]21C	C20H30O4	334.451	17-Oxogrindelic acid	ATEDUZJBBLDWGB-MVJPYGJCSA-N	InChI=1S/C20H30O4/c1-17(2)8-5-9-19(4)15(17)7-6-14(13-21)20(19)11-10-18(3,24-20)12-16(22)23/h6,13,15H,5,7-12H2,1-4H3,(H,22,23)/t15-,18-,19-,20+/m0/s1				cas	151625-35-3;	;kegg	C09150;	;knapsack	C00003462;	;formula	C20H30O4
chebi:93685				2-[(2R,5S,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5-(phenylmethyl)-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid		574.630	CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N	InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17-,18+,21-/m0/s1	YYQUWEHEBOMRPH-UGNRZPKXSA-N	C26H38N8O7		chebi:23449		lincs	LSM-4164;	;formula	C26H38N8O7
chebi:82074				triarimol		(RS)-2,4-dichloro-alpha-(pyrimidin-5-yl)benzhydryl alcohol	alpha-(2,4-dichlorophenyl)-alpha-phenyl-5-pyrimidinemethanol	EL-273	C17H12Cl2N2O	rac-(2,4-dichlorophenyl)(phenyl)pyrimidin-5-ylmethanol	331.196	rac-(R)-(2,4-dichlorophenyl)phenyl(pyrimidin-5-yl)methanol				pesticides	triarimol;	;kegg	C18932;	;formula	C17H12Cl2N2O;	;cas	26766-27-8;	;pmid	1122314	5018667	2799851	16662281	962959;	;reaxys	756381
chebi:98268				2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-(propan-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide		InChI=1S/C27H33FN4O5/c1-16(2)30-27(35)31-19-8-11-23-21(12-19)26(34)32(3)22-10-9-20(37-24(22)15-36-23)13-25(33)29-14-17-4-6-18(28)7-5-17/h4-8,11-12,16,20,22,24H,9-10,13-15H2,1-3H3,(H,29,33)(H2,30,31,35)/t20-,22-,24-/m1/s1	CC(C)NC(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@@H](CC[C@@H](O3)CC(=O)NCC4=CC=C(C=C4)F)N(C2=O)C	C27H33FN4O5	CMDXATVLXHEPLP-KIFXHHALSA-N	512.574				lincs	LSM-9647;	;formula	C27H33FN4O5
chebi:37605				octadec-9-ene		HSNQNPCNYIJJHT-UHFFFAOYSA-N	C18H36	[H]C(CCCCCCCC)=C([H])CCCCCCCC	252.47844	InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3	octadec-9-ene		chebi:37606		beilstein	8330440;	;formula	C18H36
chebi:3656				chlozolinate		(+-)-chlozolinate	C13H11Cl2NO5	rac-ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate	332.13600	Ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-5-oxazolidine carboxylate	Dichlozolinate	rac-chlozolinate	(RS)-chlozolinate	M 8164	Ethyl (+-)-3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate	racemic chlozolinate	ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-5-oxazolidinecarboxylate		chebi:87197		pesticides	chlozolinate;	;kegg	C10979;	;formula	C13H11Cl2NO5;	;cas	84332-86-5	72391-46-9;	;reaxys	1156137;	;pmid	10544898	10888579	10188194	10423480	6833413
chebi:80281				Defensin beta-1				chebi:82761		kegg	C16059
chebi:21668				N-alanyl-glycosylphosphatidylinositolethanolamine				chebi:24409		formula	
chebi:2630				hydramethylnon		IQVNEKKDSLOHHK-UHFFFAOYSA-N	tetrahydro-5,5-dimethyl-2(1H)-pyrimidinone (1,5-bis(alpha,alpha,alpha-trifluoro-p-tolyl)-1,4-pentadien-3-one)hydrazone	C25H24F6N4	Maxforce	tetrahydro-5,5-dimethyl-2(1H)-pyrimidinone (3-(4-(trifluoromethyl)phenyl)-1-(2-(4-(trifluoromethyl)phenyl)ethenyl)-2-propenylidene)hydrazone	Hydramethylnon	InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)	[H]C(=C([H])C(=NN=C1NCC(C)(C)CN1)C([H])=C([H])c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F	5,5-dimethyltetrahydropyrimidin-2(1H)-one (3-[4-(trifluoromethyl)phenyl]-1-{2-[4-(trifluoromethyl)phenyl]ethenyl}prop-2-en-1-ylidene)hydrazone	494.47544				beilstein	6015162;	;kegg	C10994;	;formula	C25H24F6N4;	;cas	67485-29-4;	;reaxys	6015162;	;pmid	23148883	21383534	1517507	24665704	23156173
chebi:58229				Watasenia luciferin(2-)		581.57400	4-{8-benzyl-3-oxo-2-[4-(sulfonatooxy)benzyl]-3,7-dihydroimidazo[1,2-a]pyrazin-6-yl}phenyl sulfate	C26H19N3O9S2	PTGHKNQEZNRQKY-UHFFFAOYSA-L	[O-]S(=O)(=O)Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(OS([O-])(=O)=O)cc2)cc1	Watasenia luciferin dianion	InChI=1S/C26H21N3O9S2/c30-26-23(15-18-6-10-20(11-7-18)37-39(31,32)33)28-25-22(14-17-4-2-1-3-5-17)27-24(16-29(25)26)19-8-12-21(13-9-19)38-40(34,35)36/h1-13,16,27H,14-15H2,(H,31,32,33)(H,34,35,36)/p-2		chebi:58958		formula	C26H19N3O9S2
chebi:90060				3-Methyl-3-phenylazetidine		3-methyl-3-phenylazetidine	YOLLUMURPUEOJW-UHFFFAOYSA-N	147.217	CC1(CNC1)C2=CC=CC=C2	C10H13N	InChI=1S/C10H13N/c1-10(7-11-8-10)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3				hmdb	HMDB61785;	;pmid	24421258	21175222;	;formula	C10H13N
chebi:103234				LSM-14578		CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3C(=O)C4=CC=C(C=C4)F)CN2C1=O)CO)C(=O)N(C)C	C24H26FN3O4	InChI=1S/C24H26FN3O4/c1-4-5-14-8-11-18-21-20(24(32)26(2)3)17(13-29)19(12-27(18)22(14)30)28(21)23(31)15-6-9-16(25)10-7-15/h4-11,17,19-21,29H,12-13H2,1-3H3/t17-,19-,20+,21+/m0/s1	QHTBDTJLVQLHTQ-MJUUVYJYSA-N	439.480				lincs	LSM-14578;	;formula	C24H26FN3O4
chebi:59863				D-fructofuranuronate		C6H9O7	D-fructuronate	193.13150	PTCIWUZVDIQTOW-XDJBDKDSSA-M	D-lyxo-hex-5-ulofuranosonate	InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6?/m1/s1	OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O		chebi:16849		formula	C6H9O7
chebi:45479				13-cis-retinol		286.45160	C20H30O	13-cis-retinol	(13cis)-retinol	FPIPGXGPPPQFEQ-HWCYFHEPSA-N	CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C\\CO	InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13-	(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol	RETINOL		chebi:50211		cas	2052-63-3;	;beilstein	1913943;	;pdbechem	RTL;	;formula	C20H30O;	;lipid_maps_instance	LMPR01090011
chebi:116725				6,7-dimethoxy-2-(2-thiazolyl)-3H-isoindol-1-one		276.313	COC1=C(C2=C(CN(C2=O)C3=NC=CS3)C=C1)OC	UJNTWVLYYAUMHD-UHFFFAOYSA-N	C13H12N2O3S	InChI=1S/C13H12N2O3S/c1-17-9-4-3-8-7-15(13-14-5-6-19-13)12(16)10(8)11(9)18-2/h3-6H,7H2,1-2H3				lincs	LSM-28178;	;formula	C13H12N2O3S
chebi:131615				tarocin A2		429.393	InChI=1S/C22H18F3N3O3/c1-13-19(14-6-4-7-17(9-14)22(23,24)25)31-21(30)28(13)20(29)27-12-16-11-26-10-15-5-2-3-8-18(15)16/h2-11,13,19H,12H2,1H3,(H,27,29)/t13-,19-/m0/s1	C22H18F3N3O3	N1(C(O[C@@H]([C@@H]1C)C2=CC(=CC=C2)C(F)(F)F)=O)C(=O)NCC=3C4=C(C=NC3)C=CC=C4	(4S,5R)-N-[(isoquinolin-4-yl)methyl]-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carboxamide	HDCFKIPEUIIJHB-DJJJIMSYSA-N		chebi:35356	chebi:23003		pmid	26962156;	;formula	C22H18F3N3O3
chebi:86881				lignin cw compound-34		CC(C=1C=CC(=C(C1)OC)OC(CO)C(C=2C=CC(=C(C2)OC)OC)O)O	378.167853172	C20H26O7	OVBNMTOKMLVXNV-UHFFFAOYSA-N	InChI=1S/C20H26O7/c1-12(22)13-5-8-16(18(9-13)26-4)27-19(11-21)20(23)14-6-7-15(24-2)17(10-14)25-3/h5-10,12,19-23H,11H2,1-4H3				formula	C20H26O7
chebi:132103				sodium perchlorate		122.440	NaClO4	Natriumperchlorat	InChI=1S/ClHO4.Na/c2-1(3,4)5;/h(H,2,3,4,5);/q;+1/p-1	sodium perchlorate	Perchloric acid, sodium salt	Perchlorate de sodium	BAZAXWOYCMUHIX-UHFFFAOYSA-M	ClNaO4	[Na+].O=Cl([O-])(=O)=O				cas	7601-89-0;	;wikipedia	Sodium_perchlorate;	;reaxys	16152416	16179164	17314039	15953031;	;formula	ClNaO4;	;pmid	25865142	25623150
chebi:16099		chebi:1735	chebi:20253	chebi:11913		4'-O-beta-D-glucosyl-cis-p-coumaric acid		(2Z)-3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylic acid	326.29862	C15H18O8	InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3-/t10-,12-,13+,14-,15-/m1/s1	(2Z)-3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid	LJFYQZQUAULRDF-LSSWKVNRSA-N	OC[C@H]1O[C@@H](Oc2ccc(cc2)\\C=C/C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O		chebi:17335		beilstein	7170003;	;kegg	C06739;	;formula	C15H18O8
chebi:80596				2-Hydroxycarbamazepine		InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19)	C1=2C(C=CC=3C(N1C(=O)N)=CC=CC3)=CC(=CC2)O	252.269	C15H12N2O2	VPZIYMMSJFWLSP-UHFFFAOYSA-N				cas	68011-66-5;	;kegg	C16601;	;formula	C15H12N2O2
chebi:126983				2-[(1S,3S,4aS,9aR)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		OHODHYUDYLBOHG-CLKGCZJISA-N	InChI=1S/C26H32N2O6S/c29-16-24-26-22(14-19(33-24)15-25(30)27-17-7-3-1-4-8-17)21-13-18(11-12-23(21)34-26)28-35(31,32)20-9-5-2-6-10-20/h2,5-6,9-13,17,19,22,24,26,28-29H,1,3-4,7-8,14-16H2,(H,27,30)/t19-,22-,24-,26+/m0/s1	C26H32N2O6S	C1CCC(CC1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5	500.609		chebi:35358		lincs	LSM-38546;	;formula	C26H32N2O6S
chebi:46371				uracil-6-ylacetic acid		C6H6N2O4	170.12280	1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidineacetic acid	6-Carboxymethyluracil	InChI=1S/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)	(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetic acid	OC(=O)Cc1cc(=O)[nH]c(=O)[nH]1	NQAUNZZEYKWTHM-UHFFFAOYSA-N		chebi:25384		pdbechem	UAA;	;formula	C6H6N2O4;	;cas	4628-39-1;	;drugbank	DB03048;	;pmid	10513989	20004571;	;reaxys	150683
chebi:112430				7-amino-9-(phenacylthio)-8-azaspiro[4.5]deca-6,9-diene-6,10-dicarbonitrile		VURXCZVXMSCVOT-UHFFFAOYSA-N	C19H18N4OS	350.439	C1CCC2(C1)C(=C(NC(=C2C#N)SCC(=O)C3=CC=CC=C3)N)C#N	InChI=1S/C19H18N4OS/c20-10-14-17(22)23-18(15(11-21)19(14)8-4-5-9-19)25-12-16(24)13-6-2-1-3-7-13/h1-3,6-7,23H,4-5,8-9,12,22H2		chebi:76224		lincs	LSM-23842;	;formula	C19H18N4OS
chebi:80619				Isoniazid alpha-ketoglutaric acid		OC(=O)CC\\C(C(O)=O)=N/NC(=O)c1ccncc1	CCBSJXHUMYNUKH-MDWZMJQESA-N	C11H11N3O5	265.22210	InChI=1S/C11H11N3O5/c15-9(16)2-1-8(11(18)19)13-14-10(17)7-3-5-12-6-4-7/h3-6H,1-2H2,(H,14,17)(H,15,16)(H,18,19)/b13-8+		chebi:35692		cas	1152-31-4;	;kegg	C16625;	;formula	C11H11N3O5
chebi:97386				(2R,3R,3aS,9bS)-N-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C21H25N5O3/c27-11-16-15-10-25-17(2-1-3-18(25)28)19(15)26(9-14-6-22-12-23-7-14)20(16)21(29)24-8-13-4-5-13/h1-3,6-7,12-13,15-16,19-20,27H,4-5,8-11H2,(H,24,29)/t15-,16-,19+,20-/m1/s1	C21H25N5O3	RTAKVDRHOCSOCY-YAJHFMINSA-N	C1CC1CNC(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@H]3N2CC5=CN=CN=C5)CO	395.456		chebi:22475		lincs	LSM-8765;	;formula	C21H25N5O3
chebi:92028				2-[[4-(2-hydroxyethylamino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]benzamide		InChI=1S/C16H21N7O2/c17-13(25)11-5-1-2-6-12(11)19-15-20-14(18-7-10-24)21-16(22-15)23-8-3-4-9-23/h1-2,5-6,24H,3-4,7-10H2,(H2,17,25)(H2,18,19,20,21,22)	C16H21N7O2	C1CCN(C1)C2=NC(=NC(=N2)NCCO)NC3=CC=CC=C3C(=O)N	343.384	BBCGTOKEVOZERW-UHFFFAOYSA-N		chebi:22702		lincs	LSM-2005;	;formula	C16H21N7O2
chebi:118418				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		395.452	OQCXBRWJDZLXCP-JOCLIGHLSA-N	C22H25N3O4	InChI=1S/C22H25N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-11,13,15,18-20,26H,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18+,19-,20+/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3		chebi:25529		lincs	LSM-29867;	;formula	C22H25N3O4
chebi:49823		chebi:49822	chebi:33205		p-mercuribenzenesulfonic acid		PMBS	(4-sulfophenyl)mercury	KQAOIKIZSJJTII-UHFFFAOYSA-N	InChI=1S/C6H5O3S.Hg/c7-10(8,9)6-4-2-1-3-5-6;/h2-5H,(H,7,8,9);	PARA-MERCURY-BENZENESULFONIC ACID	OS(=O)(=O)c1ccc([Hg])cc1	357.75810	C6H5HgO3S		chebi:33555		drugbank	DB02983;	;pdbechem	PMB;	;formula	C6H5HgO3S	357.75810
chebi:82086				Thicyofen		CCS(=O)c1sc(C#N)c(Cl)c1C#N	C8H5ClN2OS2	GNOOAFGERMHQJE-UHFFFAOYSA-N	InChI=1S/C8H5ClN2OS2/c1-2-14(12)8-5(3-10)7(9)6(4-11)13-8/h2H2,1H3	244.72100				cas	116170-30-0;	;kegg	C18945;	;formula	C8H5ClN2OS2
chebi:121123				4-(2,5-dioxo-1-pyrrolidinyl)-N-[4-(4-methoxyphenyl)-2-thiazolyl]benzamide		COC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC=C(C=C3)N4C(=O)CCC4=O	InChI=1S/C21H17N3O4S/c1-28-16-8-4-13(5-9-16)17-12-29-21(22-17)23-20(27)14-2-6-15(7-3-14)24-18(25)10-11-19(24)26/h2-9,12H,10-11H2,1H3,(H,22,23,27)	407.444	C21H17N3O4S	HWWGWTVZDVFSSY-UHFFFAOYSA-N		chebi:48470		lincs	LSM-32566;	;formula	C21H17N3O4S
chebi:113618				N-[[(2R,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO	InChI=1S/C23H34N4O6S/c1-14-11-27(15(2)13-28)23(29)18-9-8-10-19(25(5)6)21(18)32-20(14)12-26(7)34(30,31)22-16(3)24-33-17(22)4/h8-10,14-15,20,28H,11-13H2,1-7H3/t14-,15-,20+/m1/s1	494.606	C23H34N4O6S	NGTZGERAXWJDKM-SXGZJXTBSA-N		chebi:23665		lincs	LSM-25050;	;formula	C23H34N4O6S
chebi:1896				4-Methylburimamide		226.343	4-Methylburimamide	C10H18N4S	UKUMBWIAJWVEDN-UHFFFAOYSA-N	InChI=1S/C10H18N4S/c1-8-9(14-7-13-8)5-3-4-6-12-10(15)11-2/h7H,3-6H2,1-2H3,(H,13,14)(H2,11,12,15)	CNC(=S)NCCCCc1nc[nH]c1C				kegg	C11801;	;formula	C10H18N4S
chebi:91010				(2Z,4Z)-2,3-dichloromuconic acid		C(\\C(O)=O)=C\\C(=C(\\Cl)/C(=O)O)\\Cl	C6H4Cl2O4	211.000	InChI=1S/C6H4Cl2O4/c7-3(1-2-4(9)10)5(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b2-1-,5-3-	SOSGLWHQVQUMLM-NWJCXACMSA-N		chebi:111519		pmid	2013566;	;formula	C6H4Cl2O4;	;reaxys	2092046
chebi:28573		chebi:18668	chebi:324		(R)-3-hydroxyoctanoyl-CoA		(R)-3-hydroxyoctanoyl-coenzyme A	C29H50N7O18P3S	CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18-,22-,23-,24+,28-/m1/s1	ATVGTMKWKDUCMS-JWBYWSJJSA-N	(R)-3-hydroxycapryloyl-coenzyme A	(R)-3-Hydroxycapryloyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxyoctanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	909.73096		chebi:15456	chebi:61902		kegg	C05278;	;pmid	10781572;	;formula	C29H50N7O18P3S
chebi:92114				LSM-2115		InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-9,11,20-21H,10H2,1-4H3/t20-,21+/m1/s1	DJDRQIXLFYUYAA-RTWAWAEBSA-N	394.418	C23H22O6	CC(C)C1=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC		chebi:72581		lincs	LSM-2115;	;formula	C23H22O6
chebi:127710				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		RUOZLMFIBHXSJW-CZBREUMFSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	584.630	InChI=1S/C31H35F3N4O4/c1-20-16-38(21(2)19-39)29(40)26-15-25(36-30(41)35-24-7-5-4-6-8-24)13-14-27(26)42-28(20)18-37(3)17-22-9-11-23(12-10-22)31(32,33)34/h4-15,20-21,28,39H,16-19H2,1-3H3,(H2,35,36,41)/t20-,21-,28-/m0/s1	C31H35F3N4O4				lincs	LSM-39267;	;formula	C31H35F3N4O4
chebi:109495				3-[[(3-methoxyphenyl)-oxomethyl]amino]-2-benzofurancarboxylic acid ethyl ester		C19H17NO5	CCOC(=O)C1=C(C2=CC=CC=C2O1)NC(=O)C3=CC(=CC=C3)OC	339.343	InChI=1S/C19H17NO5/c1-3-24-19(22)17-16(14-9-4-5-10-15(14)25-17)20-18(21)12-7-6-8-13(11-12)23-2/h4-11H,3H2,1-2H3,(H,20,21)	XEFIJHMTCVALFO-UHFFFAOYSA-N				lincs	LSM-20893;	;formula	C19H17NO5
chebi:38812				phoxim		298.29894	Phenylglyoxylnitrile oxime O,O-diethyl phosphorothioate	InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12-	O-(alpha-cyanobenzylideneamino) O,O-diethyl thiophosphate	O-{[cyano(phenyl)methylidene]amino} O,O-diethyl thiophosphate	ATROHALUCMTWTB-OWBHPGMISA-N	CCOP(=S)(OCC)O\\N=C(\\C#N)c1ccccc1	C12H15N2O3PS	O,O-Diethyl-alpha-cyanobenzylidineaminooxyphosphonothiate	O-{[cyano(phenyl)methylidene]amino} O,O-diethyl phosphorothioate	alpha-(((Diethoxyphosphinothioyl)oxy)imino)benzeneacetonitrile				cas	14816-18-3;	;beilstein	2995646;	;kegg	C18757	D08373;	;formula	C12H15N2O3PS
chebi:103033				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		FWDZHOQSJMEDFJ-WWUYVNTOSA-N	InChI=1S/C28H30N4O6/c1-36-20-8-5-17(6-9-20)31-28(35)32-18-7-10-24-22(12-18)23-13-21(37-25(16-33)27(23)38-24)14-26(34)30-15-19-4-2-3-11-29-19/h2-12,21,23,25,27,33H,13-16H2,1H3,(H,30,34)(H2,31,32,35)/t21-,23+,25-,27-/m1/s1	518.562	C28H30N4O6	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=N5				lincs	LSM-14379;	;formula	C28H30N4O6
chebi:106603				N-[(4S,7S,8R)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C	459.579	InChI=1S/C25H37N3O5/c1-6-23(29)26-19-10-11-21-20(12-19)25(31)27(4)14-22(32-5)16(2)13-28(17(3)15-33-21)24(30)18-8-7-9-18/h10-12,16-18,22H,6-9,13-15H2,1-5H3,(H,26,29)/t16-,17-,22-/m0/s1	FTTNYZAODGCOSV-HOIFWPIMSA-N	C25H37N3O5		chebi:24995		lincs	LSM-17961;	;formula	C25H37N3O5
chebi:55424		chebi:55420		beta-GlcNAc-(1->4)-MurNAc-L-Ala-gamma-D-Glu-L-Lys-(D-Ala)2		C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O	InChI=1S/C39H66N8O20/c1-15(32(55)43-17(3)36(59)60)42-35(58)21(9-7-8-12-40)46-25(52)11-10-22(37(61)62)47-33(56)16(2)41-34(57)18(4)64-31-27(45-20(6)51)38(63)65-24(14-49)30(31)67-39-26(44-19(5)50)29(54)28(53)23(13-48)66-39/h15-18,21-24,26-31,38-39,48-49,53-54,63H,7-14,40H2,1-6H3,(H,41,57)(H,42,58)(H,43,55)(H,44,50)(H,45,51)(H,46,52)(H,47,56)(H,59,60)(H,61,62)/t15-,16+,17-,18-,21+,22-,23-,24-,26-,27-,28-,29-,30-,31-,38?,39+/m1/s1	JOINUXSTSJWDMM-HRQBXKDRSA-N	966.98290	C39H66N8O20		chebi:17149		formula	C39H66N8O20
chebi:15999		chebi:42422	chebi:20426	chebi:1431		(4-hydroxyphenyl)pyruvic acid		3-(4-HYDROXY-PHENYL)PYRUVIC ACID	(p-hydroxyphenyl)pyruvic acid	KKADPXVIOXHVKN-UHFFFAOYSA-N	InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)	p-Hydroxyphenylpyruvic acid	3-(4-hydroxyphenyl)-2-oxopropanoic acid	180.15742	3-(4-hydroxyphenyl)pyruvic acid	C9H8O4	OC(=O)C(=O)Cc1ccc(O)cc1	3-(p-hydroxyphenyl)-2-oxopropanoic acid	4-hydroxy alpha-oxobenzenepropanoic acid	4-hydroxyphenylpyruvic acid		chebi:25754		beilstein	2691632;	;pdbechem	ENO;	;kegg	C01179;	;hmdb	HMDB00707;	;formula	C9H8O4;	;drugbank	DB07718;	;cas	156-39-8;	;metacyc	P-HYDROXY-PHENYLPYRUVATE;	;pmid	9106023	11073718;	;knapsack	C00007512;	;reaxys	2691632
chebi:66279				tubelactomicin A		LWPAZPOZBPFAAE-WSQSGNSCSA-N	(3R,7Z,9R,10S,11E,13E,14aS,16aR,17R,18S,20aS,20bR)-9,17-dihydroxy-3,10,15,18,20b-pentamethyl-1-oxo-3,4,5,6,9,10,14a,16a,17,18,19,20,20a,20b-tetradecahydro-1H-naphtho[1,2-c]oxacyclohexadecine-8-carboxylic acid	C29H42O6	486.64020	[H][C@@]12C=C(C)[C@]3([H])\\C=C\\C=C\\[C@H](C)[C@@H](O)\\C(=C\\CCC[C@@H](C)OC(=O)[C@]3(C)[C@@]1([H])CC[C@H](C)[C@H]2O)C(O)=O	InChI=1S/C29H42O6/c1-17-10-6-9-13-23-19(3)16-22-24(15-14-18(2)26(22)31)29(23,5)28(34)35-20(4)11-7-8-12-21(25(17)30)27(32)33/h6,9-10,12-13,16-18,20,22-26,30-31H,7-8,11,14-15H2,1-5H3,(H,32,33)/b10-6+,13-9+,21-12-/t17-,18-,20+,22+,23-,24-,25+,26+,29-/m0/s1	(+)-tubelactomicin A		chebi:25106	chebi:35681	chebi:25384		pmid	11132953	15901185	11132954	15901184;	;formula	C29H42O6;	;reaxys	8741997
chebi:845				2'-norberbamunine		(1R)-1-[4-hydroxy-3-(4-{[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol	InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-6-9-30(38)35(16-22)43-25-7-4-21(5-8-25)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3/t28-,29+/m0/s1	C35H38N2O6	COc1cc2CCN[C@@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O	582.68600	MLNXJBWXCQOCIN-URLMMPGGSA-N				kegg	C06512;	;pmid	8380416;	;formula	C35H38N2O6
chebi:36581				butane-2-thione		butane-2-thione	88.17232	CCC(C)=S	InChI=1S/C4H8S/c1-3-4(2)5/h3H2,1-2H3	OMNLPAKGAQSUGE-UHFFFAOYSA-N	C4H8S		chebi:36579		beilstein	1900739;	;formula	C4H8S
chebi:73684				carbamoylkanamycin		carbamoylkanamycins		chebi:23003		formula	
chebi:113350				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester		C24H35N5O6	DYYSINDAYMXOAQ-HMFYCAOWSA-N	489.566	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)[C@H](C)CO	InChI=1S/C24H35N5O6/c1-17-13-28(18(2)15-30)23(31)6-5-11-29-19(12-25-26-29)16-34-22(17)14-27(3)24(32)35-21-9-7-20(33-4)8-10-21/h7-10,12,17-18,22,30H,5-6,11,13-16H2,1-4H3/t17-,18-,22+/m1/s1		chebi:24995		lincs	LSM-24761;	;formula	C24H35N5O6
chebi:115356				N-[(5R,6R,9R)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3CC3)C)OC)C	VQXGITUCISALNO-ZOCZFRKYSA-N	C24H35N3O5	445.553	InChI=1S/C24H35N3O5/c1-6-22(28)25-18-9-10-19-20(11-18)32-14-16(3)27(23(29)17-7-8-17)12-15(2)21(31-5)13-26(4)24(19)30/h9-11,15-17,21H,6-8,12-14H2,1-5H3,(H,25,28)/t15-,16-,21+/m1/s1		chebi:24995		lincs	LSM-26813;	;formula	C24H35N3O5
chebi:3238		chebi:205442		butenafine		butenafine	4-tert-butylbenzyl(methyl)(1-naphthalenemethyl)amine	(4-tert-Butyl-benzyl)-methyl-naphthalen-1-ylmethyl-amine	317.46720	butenafinum	ABJKWBDEJIDSJZ-UHFFFAOYSA-N	C23H27N	N-(p-tert-butylbenzyl)-N-methyl-1-naphthalenemethylamine	(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine	InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3	1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine	CN(Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12	Butenafine	butenafina		chebi:32876		wikipedia	Butenafine;	;cas	101828-21-1;	;lincs	LSM-5956;	;kegg	D07596	C08067;	;formula	C23H27N	317.46720;	;drugbank	DB01091;	;beilstein	6334654;	;patent	US5021458	EP164697;	;pmid	8340915	17371821
chebi:76317				octanedioyl-CoA(5-)		C29H43N7O19P3S	918.67400	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxylatoheptanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	octanedioyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC([O-])=O	DBCRIBJPCBKAME-NOQDIWQESA-I	suberoyl-coenzyme A(5-)	InChI=1S/C29H48N7O19P3S/c1-29(2,24(42)27(43)32-10-9-18(37)31-11-12-59-20(40)8-6-4-3-5-7-19(38)39)14-52-58(49,50)55-57(47,48)51-13-17-23(54-56(44,45)46)22(41)28(53-17)36-16-35-21-25(30)33-15-34-26(21)36/h15-17,22-24,28,41-42H,3-14H2,1-2H3,(H,31,37)(H,32,43)(H,38,39)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t17-,22-,23-,24+,28-/m1/s1	suberoyl-CoA(5-)	octanedioyl-coenzyme A(5-)				formula	C29H43N7O19P3S
chebi:93052				1-(benzenesulfonyl)-2-benzimidazolamine		273.312	C1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3N=C2N	C13H11N3O2S	KNZWBHGWTXXRTB-UHFFFAOYSA-N	InChI=1S/C13H11N3O2S/c14-13-15-11-8-4-5-9-12(11)16(13)19(17,18)10-6-2-1-3-7-10/h1-9H,(H2,14,15)		chebi:35358		lincs	LSM-3335;	;formula	C13H11N3O2S
chebi:123390				2-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenoxy]acetic acid		InChI=1S/C28H27NO5/c1-28(2)13-19-25-18-7-5-4-6-16(18)8-10-20(25)29-27(26(19)21(30)14-28)17-9-11-22(23(12-17)33-3)34-15-24(31)32/h4-12,27,29H,13-15H2,1-3H3,(H,31,32)	DWKIGRRXRTZSPG-UHFFFAOYSA-N	C28H27NO5	457.519	CC1(CC2=C(C(NC3=C2C4=CC=CC=C4C=C3)C5=CC(=C(C=C5)OCC(=O)O)OC)C(=O)C1)C				lincs	LSM-34832;	;formula	C28H27NO5
chebi:101056				LSM-12429		C[C@H]1C(=O)N(C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	415.484	LYYREMJMDQKNES-WQCNXYOZSA-N	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-19-18(28-4)9-8-16(30-19)10-11-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16-,18+,19-/m0/s1	C22H29N3O5		chebi:24995		lincs	LSM-12429;	;formula	C22H29N3O5
chebi:34197				2,2',3,3',5,5'-hexachlorobiphenyl		2,3,5,2',3',5'-Hexachlorobiphenyl	PCB 133	2,2',3,3',5,5'-Hexachlorobiphenyl	AJKLKINFZLWHQE-UHFFFAOYSA-N	2,2',3,3',5,5'-hexachloro-1,1'-biphenyl	C12H4Cl6	Clc1cc(Cl)c(Cl)c(c1)-c1cc(Cl)cc(Cl)c1Cl	1,1'-Biphenyl, 2,2',3,3',5,5'-Hexachloro-	360.87636	InChI=1S/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H		chebi:36722	chebi:27096		cas	35694-04-3;	;beilstein	2288106;	;kegg	C14367;	;formula	C12H4Cl6
chebi:81004				AL-321		355.45100	C20H21NO3S	5-(4-(2-Methyl-2-phenylpropoxy)benzyl)thiazolidine-2,4-dione	FZKKPKRWTSYXLF-UHFFFAOYSA-N	CC(C)(COc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccc1	InChI=1S/C20H21NO3S/c1-20(2,15-6-4-3-5-7-15)13-24-16-10-8-14(9-11-16)12-17-18(22)21-19(23)25-17/h3-11,17H,12-13H2,1-2H3,(H,21,22,23)				cas	74772-68-2;	;kegg	C17303;	;formula	C20H21NO3S
chebi:94895				N-[(3S,9S,10S)-9-[[[anilino(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C36H52N4O6	636.823	InChI=1S/C36H52N4O6/c1-25-22-40(26(2)24-41)35(43)31-21-30(37-34(42)28-14-7-5-8-15-28)18-19-32(31)46-27(3)13-11-12-20-45-33(25)23-39(4)36(44)38-29-16-9-6-10-17-29/h6,9-10,16-19,21,25-28,33,41H,5,7-8,11-15,20,22-24H2,1-4H3,(H,37,42)(H,38,44)/t25-,26+,27-,33+/m0/s1	LCGKYSOTAAWDQI-LIHQSLCGSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4		chebi:24995		lincs	LSM-6114;	;formula	C36H52N4O6
chebi:95281				1-[[(2R,3S)-8-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		YTDSYMZJLPPOGB-OSOCVKALSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	619.676	InChI=1S/C31H40F3N5O5/c1-19-16-39(20(2)18-40)28(41)25-15-24(36-29(42)35-22-7-5-4-6-8-22)13-14-26(25)44-27(19)17-38(3)30(43)37-23-11-9-21(10-12-23)31(32,33)34/h9-15,19-20,22,27,40H,4-8,16-18H2,1-3H3,(H,37,43)(H2,35,36,42)/t19-,20-,27-/m0/s1	C31H40F3N5O5				lincs	LSM-6614;	;formula	C31H40F3N5O5
chebi:81372				Ephedroxane		C[C@H]1[C@H](OC(=O)N1C)c1ccccc1	MNYARIILPGRTQL-WPRPVWTQSA-N	191.22640	C11H13NO2	InChI=1S/C11H13NO2/c1-8-10(14-11(13)12(8)2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10-/m0/s1				cas	16251-46-0;	;kegg	C17902;	;formula	C11H13NO2
chebi:29673				rifamycin SV		InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1	rifamycine	rifamicina	Rifamycin SV	rifamycin	Rifamycin	697.76860	CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C	Rifocyn	C37H47NO12	(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate	HJYYPODYNSCCOU-ODRIEIDWSA-N	Rifocin	rifamycinum		chebi:24995	chebi:26580	chebi:47622		kegg	C12044	D02549;	;formula	C37H47NO12;	;lipid_maps_instance	LMPK05000005;	;cas	6998-60-3;	;reaxys	5401012;	;metacyc	CPD-10236;	;pmid	25256628
chebi:88241				(9Z,12E)-octadecadienoyl-containing glycerolipid		a (9Z,12E)-octadecadienoyl-containing glycerolipid	263.439	C18H31OR	C(CCCCCCC/C=C\\C/C=C/CCCCC)(=O)*		chebi:33308		formula	C18H31OR
chebi:106702				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C21H33N3O6S/c1-7-20(25)24-11-14(2)19(29-5)12-23(4)21(26)17-10-16(22-31(6,27)28)8-9-18(17)30-13-15(24)3/h8-10,14-15,19,22H,7,11-13H2,1-6H3/t14-,15+,19+/m1/s1	CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C	LLKOVVHLWKWLBT-VCBZYWHSSA-N	C21H33N3O6S	455.570		chebi:24995		lincs	LSM-18060;	;formula	C21H33N3O6S
chebi:71393				adenosine thiamine triphosphate(2-)		thiamine-ATP(2-)	C22H28N9O13P3S	5'-O-{[({[(2-{3-[(4-azaniumyl-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethoxy)phosphinato]oxy}phosphinato)oxy]phosphinato}adenosine	InChI=1S/C22H30N9O13P3S/c1-11-15(48-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-40-45(34,35)43-47(38,39)44-46(36,37)41-7-14-17(32)18(33)22(42-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H6-,23,24,25,26,27,29,34,35,36,37,38,39)/p-2/t14-,17-,18-,22-/m1/s1	FGOYXNBJKMNPDH-SAJUPQAESA-L	Cc1ncc(C[n+]2csc(CCOP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2C)c(N)n1	ATP-thiamine(2-)	adenosine thiamine triphosphate	751.49700	AThTP				pmid	17334376;	;formula	C22H28N9O13P3S;	;metacyc	CPD0-1095
chebi:28425		chebi:22447	chebi:10215		alpha-carotene		536.87264	alpha-carotene	C40H56	CC(\\C=C\\C=C(C)\\C=C\\C1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	all-trans-alpha-carotene	alpha-Carotene	beta,epsilon-carotene	ANVAOWXLWRTKGA-JLTXGRSLSA-N	InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+				cas	432-70-2;	;kegg	C05433;	;hmdb	HMDB03993;	;formula	C40H56;	;lipid_maps_instance	LMPR01070258;	;beilstein	2067408	3227599;	;pmid	24169341	9408998	23620017;	;knapsack	C00003765;	;reaxys	2682045
chebi:52929				ToTo-1(4+)		ToTo-1 tetracation	795.15500	ToTo-1 cation	C49H58N6S2	[H]C(=C1Sc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Sc4ccccc4N3C)c3ccccc23)c2ccccc12	RUIOCPBCVXVVMB-UHFFFAOYSA-N	1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium}	InChI=1S/C49H58N6S2/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3/q+4		chebi:35267		formula	C49H58N6S2
chebi:84630				vibrioferrin(3-)		InChI=1S/C16H22N2O12/c1-8(18-9(19)2-3-16(18,29)14(26)27)12(23)17-4-5-30-11(22)7-15(28,13(24)25)6-10(20)21/h8,28-29H,2-7H2,1H3,(H,17,23)(H,20,21)(H,24,25)(H,26,27)/p-3/t8-,15+,16?/m0/s1	(2R)-2-[2-(2-{[(2S)-2-(2-carboxylato-2-hydroxy-5-oxopyrrolidin-1-yl)propanoyl]amino}ethoxy)-2-oxoethyl]-2-hydroxysuccinate	C[C@H](N1C(=O)CCC1(O)C([O-])=O)C(=O)NCCOC(=O)C[C@](O)(CC([O-])=O)C([O-])=O	431.32990	IGQXNKDXMPSELX-BIAKFKOBSA-K	C16H19N2O12		chebi:27092		formula	C16H19N2O12
chebi:133129				karetazan-potassium		potassium 2-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxylate	potassium 2-(p-chlorophenyl)-1-ethyl-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxylate	N1(C(=CC(C(=C1C2=CC=C(C=C2)Cl)C(=O)[O-])=O)C)CC.[K+]	potassium 2-(4-chlorophenyl)-1-ethyl-1,4-dihydro-6-methyl-4-oxonicotinate	C15H13ClKNO3	IUUMSKQPWAMVQI-UHFFFAOYSA-M	potassium 2-(p-chlorophenyl)-1-ethyl-1,4-dihydro-6-methyl-4-oxo-3-pyridinecarboxylate	InChI=1S/C15H14ClNO3.K/c1-3-17-9(2)8-12(18)13(15(19)20)14(17)10-4-6-11(16)7-5-10;/h4-8H,3H2,1-2H3,(H,19,20);/q;+1/p-1	329.820	potassium 2-(4-chlorophenyl)-1-ethyl-1,4-dihydro-6-methyl-4-oxo-3-pyridinecarboxylate	potassium 2-(p-chlorophenyl)-1-ethyl-1,4-dihydro-6-methyl-4-oxonicotinate				cas	81052-29-1;	;pesticides	derivatives/karetazan-potassium;	;formula	C15H13ClKNO3
chebi:37623		chebi:58676		7alpha,25-dihydroxycholesterol		Cholest-5-ene-3beta,7alpha,25-triol	BQMSKLCEWBSPPY-IKVTXIKFSA-N	7alpha,25-dihydroxycholesterol	cholest-5-ene-3beta,7alpha,25-triol	5-Cholesten-3beta,7alpha,25-triol	418.65234	C27H46O3	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O	7alpha,25-Dihydroxycholesterol	InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1	3beta,7alpha,25-Trihydroxycholest-5-ene				kegg	C15520;	;formula	C27H46O3
chebi:38249		chebi:29456	chebi:18517		(1S,4R)-1-hydroxylimonen-2-one		CC(=C)[C@@H]1CC[C@](C)(O)C(=O)C1	(1S,4R)-1-Hydroxymenth-8-en-2-one	InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m1/s1	JEQLRDRDFLXSHY-SCZZXKLOSA-N	(1S,4R)-1-hydroxy-p-menth-8-en-2-one	168.23280	(1S,4R)-1-Hydroxy-2-oxolimonene	C10H16O2	(1S,4R)-1-hydroxylimonen-2-one	(2S,5R)-2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohexanone	(2S,5R)-2-hydroxy-5-isopropenyl-2-methylcyclohexanone		chebi:50246		um-bbd_compid	c0674;	;kegg	C11937;	;formula	168.23280	C10H16O2;	;lipid_maps_instance	LMPR0102090042;	;cas	24047-73-2	24047-74-3;	;reaxys	19930775
chebi:57785				decaprenol phosphate(2-)		C50H81O4P	InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/p-2/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+	decaprenol phosphate dianion	XBEJBEIXLWRYBT-CMVHWAPMSA-L	(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl phosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])([O-])=O	777.14950				formula	C50H81O4P
chebi:16354		chebi:12521	chebi:21769	chebi:7318	chebi:12520		N-methylhydantoin		InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)	Dioxy-creatinine	C4H6N2O2	N-methylhydantoin	N-Methylimidazolidine-2,4-dione	RHYBFKMFHLPQPH-UHFFFAOYSA-N	N-Methylhydantoin	114.10272	CN1CC(=O)NC1=O	1-methylimidazolidine-2,4-dione	1-Methylhydantoin				kegg	C02565;	;hmdb	HMDB03646;	;formula	C4H6N2O2;	;cas	616-04-6;	;reaxys	112062;	;metacyc	N-METHYLHYDANTOIN;	;pmid	3196760	8287520	15533691
chebi:61070				8-chloro-2'-deoxyguanosine		8-chloro-2'-dG	8-Cl-2'-dG	301.68600	InChI=1S/C10H12ClN5O4/c11-9-13-6-7(14-10(12)15-8(6)19)16(9)5-1-3(18)4(2-17)20-5/h3-5,17-18H,1-2H2,(H3,12,14,15,19)/t3-,4+,5+/m0/s1	8-chloro-2'-deoxyguanosine	C10H12ClN5O4	Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(Cl)nc2c(=O)[nH]1	IMJGYHICYATNGZ-VPENINKCSA-N		chebi:24458		pmid	20081197;	;formula	C10H12ClN5O4;	;reaxys	10193533
chebi:61169				beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc		1552.43820	[3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->]3	[3)-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->]3	[3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->]3	beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc	C60H101N3O43	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	FTQQMBZUSVBAEW-MUVYSQPSSA-N	alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	trimeric Lewis x	alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosamine	trimeric Lewis-X	-[3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1]-3	InChI=1S/C60H101N3O43/c1-13-28(73)34(79)38(83)55(90-13)102-47-25(61-16(4)70)52(89)93-22(10-67)44(47)100-59-42(87)50(32(77)20(8-65)95-59)105-54-27(63-18(6)72)49(104-57-40(85)36(81)30(75)15(3)92-57)46(24(12-69)98-54)101-60-43(88)51(33(78)21(9-66)96-60)106-53-26(62-17(5)71)48(103-56-39(84)35(80)29(74)14(2)91-56)45(23(11-68)97-53)99-58-41(86)37(82)31(76)19(7-64)94-58/h13-15,19-60,64-69,73-89H,7-12H2,1-6H3,(H,61,70)(H,62,71)(H,63,72)/t13-,14-,15-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49+,50-,51-,52+,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1				pmid	19173313	8675304	10785811	14990315	9043654	25568069;	;formula	C60H101N3O43
chebi:95235				1-(4-fluorophenyl)-3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		534.623	NHGRAHAVFNGAOG-GTNJKRJXSA-N	InChI=1S/C30H35FN4O4/c1-20-16-35(21(2)19-36)29(37)26-15-25(33-30(38)32-24-11-9-23(31)10-12-24)13-14-27(26)39-28(20)18-34(3)17-22-7-5-4-6-8-22/h4-15,20-21,28,36H,16-19H2,1-3H3,(H2,32,33,38)/t20-,21+,28-/m0/s1	C30H35FN4O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO				lincs	LSM-6545;	;formula	C30H35FN4O4
chebi:88588				PC(24:0/18:2(9Z,12Z))		PC(24:0/18:2)	GPCho(42:2)	PC(24:0/18:2n6)	IIGQXTIUKKRHCT-WPYVRAPFSA-N	1-Lignoceroyl-2-linoleoyl-sn-glycero-3-phosphocholine	Lecithin	C([C@@](COC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(24:0/18:2n6)	GPCho(24:0/18:2w6)	Phosphatidylcholine(24:0/18:2w6)	GPCho(24:0/18:2)	InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h15,17,21,28,48H,6-14,16,18-20,22-27,29-47H2,1-5H3/b17-15-,28-21-/t48-/m1/s1	C50H96NO8P	PC(24:0/18:2w6)	trimethyl(2-{[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)azanium	Phosphatidylcholine(24:0/18:2)	Phosphatidylcholine(42:2)	GPCho(24:0/18:2n6)	870.275	PC aa C42:2	PC(42:2)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08763;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H96NO8P;	;pmid	24023812
chebi:100313				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		KKHGDJJULHRULI-UODIDJSMSA-N	InChI=1S/C28H28N2O5/c31-19-26-25(30-28(33)21-7-3-1-4-8-21)16-15-24(35-26)17-27(32)29-18-20-11-13-23(14-12-20)34-22-9-5-2-6-10-22/h1-16,24-26,31H,17-19H2,(H,29,32)(H,30,33)/t24-,25+,26-/m1/s1	C28H28N2O5	C1=CC=C(C=C1)C(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC=C(C=C3)OC4=CC=CC=C4	472.533		chebi:35618		lincs	LSM-11688;	;formula	C28H28N2O5
chebi:16097		chebi:13331	chebi:21157	chebi:5218		GDP-6-deoxy-alpha-D-talose		C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@H]1O	589.34192	guanosine 5'-[3-(6-deoxy-alpha-D-talopyranosyl) dihydrogen diphosphate]	C16H25N5O15P2	GDP-6-deoxy-D-talose	LQEBEXMHBLQMDB-UUZHTGJLSA-N	InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7+,8-,9+,10-,11+,14-,15-/m1/s1				kegg	C02977;	;formula	C16H25N5O15P2
chebi:22493				aminobenzenesulfonate		C6H6NO3S	aminobenzenesulfonates	aminobenzenesulfonate		chebi:22713		formula	C6H6NO3S
chebi:57812				CMP-N-acetyl-beta-neuraminate(2-)		C20H29N4O16P	TXCIAUNLDRJGJZ-BILDWYJOSA-L	cytidine 5'-(5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosylonate monophosphate)	[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)[C@H](O)CO	InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/p-2/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1	612.43520	CMP-N-acetyl-beta-neuraminate dianion	CMP-N-acetyl-beta-neuraminate				beilstein	5899715;	;formula	C20H29N4O16P
chebi:79625				3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime		LPFFRMGUWCHBIL-YMTOYBDESA-N	358.51760	C[C@@H](\\C=N\\O)[C@H]1CC[C@H]2[C@@H]3CCC4=C\\C(CC[C@]4(C)[C@H]3CC[C@]12C)=N\\O	InChI=1S/C22H34N2O2/c1-14(13-23-25)18-6-7-19-17-5-4-15-12-16(24-26)8-10-21(15,2)20(17)9-11-22(18,19)3/h12-14,17-20,25-26H,4-11H2,1-3H3/b23-13+,24-16+/t14-,17-,18+,19-,20-,21-,22+/m0/s1	C22H34N2O2				kegg	C15106;	;formula	C22H34N2O2
chebi:107440				N-(2-furanylmethyl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio]acetamide		SJXMINDUMZWKMI-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=NN=C3N2N=C(C=C3)SCC(=O)NCC4=CC=CO4	365.411	InChI=1S/C18H15N5O2S/c24-16(19-11-14-7-4-10-25-14)12-26-17-9-8-15-20-21-18(23(15)22-17)13-5-2-1-3-6-13/h1-10H,11-12H2,(H,19,24)	C18H15N5O2S				lincs	LSM-18795;	;formula	C18H15N5O2S
chebi:75728				1-stearoyl-2-arachidonoyl-sn-glycerol		NSXLMTYRMFVYNT-IUJDHQGTSA-N	1-Stearoyl-2-arachidonoylglycerol	1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	DAG(38:4)	InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3/b13-11-,19-17-,24-22-,30-28-/t39-/m0/s1	645.00740	(2S)-1-hydroxy-3-(stearoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	DG(18:0/20:4(5Z,8Z,11Z,14Z)/0:0)	DAG(18:0/20:4)	Diacylglycerol(38:4)	DG(18:0/20:4/0:0)[iso2]	Diacylglycerol(18:0/20:4)	DG(18:0/20:4omega6)	DG(18:0/20:4)	DG(18:0/20:4(omega-6)/0:0)	Diacylglycerol(18:0/20:4omega6)	(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	DAG(18:0/20:4omega6)	DG(38:4)	C41H72O5	DG(18:0/20:4(5Z,8Z,11Z,14Z)/0:0)[iso2]		chebi:17815		cas	65914-84-3;	;hmdb	HMDB07170;	;reaxys	7755101;	;formula	C41H72O5;	;lipid_maps_instance	LMGL02010111
chebi:105651				6-(4-ethoxy-3-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid methyl ester		InChI=1S/C20H23NO5/c1-5-26-16-7-6-12(10-17(16)24-3)13-8-14-18(15(22)9-13)11(2)19(21-14)20(23)25-4/h6-7,10,13,21H,5,8-9H2,1-4H3	C20H23NO5	CCOC1=C(C=C(C=C1)C2CC3=C(C(=C(N3)C(=O)OC)C)C(=O)C2)OC	PWUIQMAYTUMYNT-UHFFFAOYSA-N	357.401				lincs	LSM-17014;	;formula	C20H23NO5
chebi:116859				5-(4-fluorophenyl)-2-thiophen-2-yloxazole		C1=CSC(=C1)C2=NC=C(O2)C3=CC=C(C=C3)F	InChI=1S/C13H8FNOS/c14-10-5-3-9(4-6-10)11-8-15-13(16-11)12-2-1-7-17-12/h1-8H	245.274	C13H8FNOS	CRICFIBKOMWSAE-UHFFFAOYSA-N				lincs	LSM-28309;	;formula	C13H8FNOS
chebi:38220				methanimine		methyleneimine	CH3N	C=N	InChI=1S/CH3N/c1-2/h2H,1H2	methanimine	WDWDWGRYHDPSDS-UHFFFAOYSA-N	29.04126		chebi:33271		beilstein	1900196;	;cas	2053-29-4;	;gmelin	163896;	;formula	CH3N
chebi:100418				[(2R,3S,6S)-3-amino-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-2-oxanyl]methanol		InChI=1S/C15H21N5O2/c16-12-5-4-11(22-15(12)10-21)6-8-20-9-14(18-19-20)13-3-1-2-7-17-13/h1-3,7,9,11-12,15,21H,4-6,8,10,16H2/t11-,12-,15-/m0/s1	C15H21N5O2	303.360	C1C[C@@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=N3)CO)N	UZCFPAZMYSFTCU-HUBLWGQQSA-N				lincs	LSM-11793;	;formula	C15H21N5O2
chebi:69526				rubiarbonone B		CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]21C	(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-1,2,3,3a,4,5,5a,5b,6,7,7a,8,10,11,11a,13,13a,13b-octadecahydro-9H-cyclopenta[a]chrysen-9-one	C30H48O4	BNCWPGHWXAEYNK-MEKJSECDSA-N	InChI=1S/C30H48O4/c1-17(2)19-14-21(33)25-29(7)11-8-18-24(28(29,6)12-13-30(19,25)16-31)20(32)15-22-26(3,4)23(34)9-10-27(18,22)5/h8,17,19-22,24-25,31-33H,9-16H2,1-7H3/t19-,20-,21+,22-,24-,25+,27+,28-,29+,30+/m0/s1	472.69970		chebi:36130		pmid	21973054;	;cba	326333;	;formula	C30H48O4;	;reaxys	9306367
chebi:132267				triptonide		(3bS,4aS,5aS,6aS,7aS,7bS,8aS,8bS)-6a-isopropyl-8b-methyl-3b,4,4a,7a,7b,8b,9,10-octahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1,6(3H,6aH)-dione	C20H22O6	358.386	(-)-triptonide	[C@]123[C@]4(CCC5=C([C@@]4(C[C@H]6[C@]3(C([C@@]7([C@H]([C@@H]1O2)O7)C(C)C)=O)O6)[H])COC5=O)C	InChI=1S/C20H22O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14H,4-7H2,1-3H3/t11-,12-,13-,14-,17-,18-,19+,20+/m0/s1	SWOVVKGLGOOUKI-ZHGGVEMFSA-N		chebi:3992	chebi:133018	chebi:50523		cba	292103;	;pmid	25308753	9863222	25296383	12903464	10774048	8237400	24346247	5072337;	;formula	C20H22O6;	;reaxys	5313008
chebi:118461				1-[(2R,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-cyclohexylurea		C1CCC(CC1)NC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCNS(=O)(=O)C3=CC=C(C=C3)Cl	InChI=1S/C21H32ClN3O5S/c22-15-6-9-18(10-7-15)31(28,29)23-13-12-17-8-11-19(20(14-26)30-17)25-21(27)24-16-4-2-1-3-5-16/h6-7,9-10,16-17,19-20,23,26H,1-5,8,11-14H2,(H2,24,25,27)/t17-,19+,20+/m1/s1	C21H32ClN3O5S	474.016	DFLSSFAMCLDBJA-HOJAQTOUSA-N				lincs	LSM-29910;	;formula	C21H32ClN3O5S
chebi:122808				N-[(5R,6S,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide		QXMKZAKCOIHKOR-DGUDUIIESA-N	InChI=1S/C28H36FN3O4/c1-18-14-32(15-20-8-9-20)19(2)17-36-25-13-23(30-27(33)21-6-5-7-22(29)12-21)10-11-24(25)28(34)31(3)16-26(18)35-4/h5-7,10-13,18-20,26H,8-9,14-17H2,1-4H3,(H,30,33)/t18-,19-,26-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	497.603	C28H36FN3O4		chebi:24995		lincs	LSM-34251;	;formula	C28H36FN3O4
chebi:128186				1-[[(4S,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		C28H38N4O6S	InChI=1S/C28H38N4O6S/c1-20-17-32(21(2)19-33)39(35,36)27-14-9-22(8-7-15-30(3)4)16-25(27)38-26(20)18-31(5)28(34)29-23-10-12-24(37-6)13-11-23/h9-14,16,20-21,26,33H,15,17-19H2,1-6H3,(H,29,34)/t20-,21+,26-/m0/s1	BTAXIRVUQPPFKV-UZINWLIJSA-N	558.692	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO				lincs	LSM-39741;	;formula	C28H38N4O6S
chebi:131124				cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-2,9-dimethyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		LCNVNGFFJPQQPW-GOSISDBHSA-N	CN1CC2(CN(C2)C(=O)C3CCC3)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C	383.485	C22H29N3O3	InChI=1S/C22H29N3O3/c1-23-11-22(12-25(13-22)21(27)14-5-4-6-14)19-16-8-7-15(28-3)9-17(16)24(2)20(19)18(23)10-26/h7-9,14,18,26H,4-6,10-13H2,1-3H3/t18-/m1/s1				lincs	LSM-42672;	;formula	C22H29N3O3
chebi:66887				(2Z,4E)-2-hydroxy-6-oxonona-2,4-dienedioate(2-)		O\\C(=C/C=C/C(=O)CCC([O-])=O)C([O-])=O	InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/b2-1+,7-3-	(2Z,4E)-2-hydroxy-6-oxonona-2,4-dienedioate	212.15620	C9H8O6	RFENOVFRMPRRJI-YDCWOTKKSA-L		chebi:19615		formula	C9H8O6
chebi:115725				4-chlorobenzoic acid [3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] ester		XDFHBSRFYYCUAV-UHFFFAOYSA-N	C20H13ClN2O3	COC1=CC=CC(=C1)C2=NC(=C(C=C2)C#N)OC(=O)C3=CC=C(C=C3)Cl	InChI=1S/C20H13ClN2O3/c1-25-17-4-2-3-14(11-17)18-10-7-15(12-22)19(23-18)26-20(24)13-5-8-16(21)9-6-13/h2-11H,1H3	364.783				lincs	LSM-27182;	;formula	C20H13ClN2O3
chebi:111691				N-[(2S,3S)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	608.607	InChI=1S/C29H35F3N4O7/c1-17-13-36(18(2)15-37)27(39)11-19-10-20(33-26(38)8-9-29(30,31)32)4-6-22(19)43-25(17)14-35(3)28(40)34-21-5-7-23-24(12-21)42-16-41-23/h4-7,10,12,17-18,25,37H,8-9,11,13-16H2,1-3H3,(H,33,38)(H,34,40)/t17-,18-,25+/m0/s1	PUSPJJJYURZHGK-DPOKWSEZSA-N	C29H35F3N4O7				lincs	LSM-23105;	;formula	C29H35F3N4O7
chebi:96460				3-cyclohexyl-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C23H40N6O4	APDMZOWNVCUUKT-OPYAIIAOSA-N	InChI=1S/C23H40N6O4/c1-17-12-29(18(2)15-30)22(31)10-7-11-28-13-20(25-26-28)16-33-21(17)14-27(3)23(32)24-19-8-5-4-6-9-19/h13,17-19,21,30H,4-12,14-16H2,1-3H3,(H,24,32)/t17-,18-,21+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3CCCCC3)N=N2)[C@H](C)CO	464.602		chebi:24995		lincs	LSM-7839;	;formula	C23H40N6O4
chebi:122528				N-[(4S,7S,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	475.579	C25H37N3O6	InChI=1S/C25H37N3O6/c1-16-12-28(23(29)15-32-4)17(2)14-34-21-10-9-19(26-24(30)18-7-6-8-18)11-20(21)25(31)27(3)13-22(16)33-5/h9-11,16-18,22H,6-8,12-15H2,1-5H3,(H,26,30)/t16-,17-,22+/m0/s1	WEZMNWQXUMSVMO-PNLZDCPESA-N		chebi:24995		lincs	LSM-33971;	;formula	C25H37N3O6
chebi:100632				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		C24H27FN2O6	458.480	QLCUJBUUXYDXPU-GDAJUDPFSA-N	InChI=1S/C24H27FN2O6/c1-31-13-23(30)27-15-6-7-20-17(8-15)18-9-16(32-21(12-28)24(18)33-20)10-22(29)26-11-14-4-2-3-5-19(14)25/h2-8,16,18,21,24,28H,9-13H2,1H3,(H,26,29)(H,27,30)/t16-,18+,21+,24-/m0/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=C4F				lincs	LSM-12006;	;formula	C24H27FN2O6
chebi:123488				1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]urea		C26H30N4O6	JSIXEHNVWQRETH-LGVFNWMJSA-N	InChI=1S/C26H30N4O6/c31-16-24-21(28-26(33)27-18-6-9-22-23(14-18)35-17-34-22)8-7-20(36-24)15-25(32)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-9,14,20-21,24,31H,10-13,15-17H2,(H2,27,28,33)/t20-,21-,24+/m1/s1	494.541	C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@H]3C=C[C@H]([C@@H](O3)CO)NC(=O)NC4=CC5=C(C=C4)OCO5				lincs	LSM-34930;	;formula	C26H30N4O6
chebi:67701				(-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-5-acetoxy-15-benzoyloxylathyra-6,12-dien-3-ol-14-one		C29H36O6	480.59250	(1aR,2E,4aR,6S,7S,7aR,8R,9Z,11aS)-8-(acetyloxy)-7-hydroxy-1,1,3,6,9-pentamethyl-4-oxo-1,1a,4,5,6,7,7a,8,11,11a-decahydro-4aH-cyclopenta[a]cyclopropa[f][11]annulen-4a-yl benzoate	InChI=1S/C29H36O6/c1-16-12-13-21-22(28(21,5)6)14-17(2)26(32)29(35-27(33)20-10-8-7-9-11-20)15-18(3)24(31)23(29)25(16)34-19(4)30/h7-12,14,18,21-25,31H,13,15H2,1-6H3/b16-12-,17-14+/t18-,21-,22+,23+,24-,25-,29+/m0/s1	CAVBUGMAOTUZCY-BAONBLBSSA-N	C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@H]([C@H]1O)[C@@H](OC(C)=O)\\C(C)=C/C[C@H]1[C@@H](\\C=C(C)\\C2=O)C1(C)C		chebi:47622	chebi:36054		reaxys	21556534;	;formula	C29H36O6;	;pmid	21534583
chebi:53058				6-O-\{alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl\}-O-acyl-1-phosphatidyl-1D-myo-inositol		6-O-{alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl}-O-acyl-1-phosphatidyl-1D-myo-inositols		chebi:24275		formula	
chebi:124261				N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		VGGDTLLTAGJVNH-AWVRMFGXSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	InChI=1S/C31H49N5O6/c1-22-19-36(23(2)21-37)30(39)18-24-17-26(32-29(38)11-12-35-13-15-41-16-14-35)9-10-27(24)42-28(22)20-34(3)31(40)33-25-7-5-4-6-8-25/h9-10,17,22-23,25,28,37H,4-8,11-16,18-21H2,1-3H3,(H,32,38)(H,33,40)/t22-,23+,28-/m1/s1	C31H49N5O6	587.752				lincs	LSM-35703;	;formula	C31H49N5O6
chebi:51792				6beta-[(S)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylate		284.30930	6beta-[(1S)-1-hydroxyethyl]-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylate	(5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate	[H][C@@]1(CCCO1)C1=C(N2C(=O)[C@@]([H])([C@H](C)O)[C@@]2([H])S1)C([O-])=O	InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/p-1/t5-,6+,7+,11+/m0/s1	HGGAKXAHAYOLDJ-ZSJKCOSDSA-M	C12H14NO5S		chebi:51791		beilstein	7798077;	;formula	C12H14NO5S
chebi:105832				2-thiophenecarboxylic acid [1-[2-(4-methoxyphenyl)cyclopropyl]ethylideneamino] ester		InChI=1S/C17H17NO3S/c1-11(18-21-17(19)16-4-3-9-22-16)14-10-15(14)12-5-7-13(20-2)8-6-12/h3-9,14-15H,10H2,1-2H3	C17H17NO3S	CC(=NOC(=O)C1=CC=CS1)C2CC2C3=CC=C(C=C3)OC	RBJRCOJXLAWCHM-UHFFFAOYSA-N	315.389		chebi:48436		lincs	LSM-17193;	;formula	C17H17NO3S
chebi:3385		chebi:41364		carbachol		Choline chloride, carbamate	2-((Aminocarbonyl)oxy)-N,N,N-trimethylethanaminum chloride	C6H15N2O2.Cl	(2-Hydroxyethyl)trimethylammonium chloride carbamate	Karbachol	C6H15ClN2O2	carbacol	(2-Hydroxyethyl)trimethyl ammonium chloride carbamate	Choline chlorine carbamate	[Cl-].C[N+](C)(C)CCOC(N)=O	AIXAANGOTKPUOY-UHFFFAOYSA-N	carbacholum	2-(carbamoyloxy)-N,N,N-trimethylethanaminium chloride	Karbamoylcholin chlorid	Carbachol chloride	carbachol	2-((Aminocarbonyl)oxy)-N,N,N-trimethylethanaminium chloride	Choline carbamate chloride	182.64900	(2-Carbamoyloxyethyl)trimethylammonium chloride	InChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H		chebi:23003		wikipedia	Carbachol;	;beilstein	3917459;	;kegg	D00524;	;formula	C6H15N2O2.Cl	C6H15ClN2O2;	;drugbank	DB00411;	;cas	51-83-2;	;patent	US1894162	DE539329
chebi:73420				fingolimod phosphate		FTY720 phosphate	InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)	387.45070	FTY720-phosphate	CCCCCCCCc1ccc(CCC(N)(CO)COP(O)(O)=O)cc1	LRFKWQGGENFBFO-UHFFFAOYSA-N	fingolimod-P	C19H34NO5P	2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl dihydrogen phosphate		chebi:15734		pmid	22341683	23593505	23518370	23290828	15598563	17449719	22110161	15894589	17555747	19430484;	;formula	C19H34NO5P;	;reaxys	9732428
chebi:4931				Eupaserrin		C22H28O7	C\\C=C(\\COC(C)=O)C(=O)O[C@@H]1C\\C(C)=C\\[C@@H](O)C\\C(C)=C\\[C@H]2OC(=O)C(=C)[C@H]12	404.454	WTROTTYFRJDSKY-QKGVNLGISA-N	Eupaserrin	InChI=1S/C22H28O7/c1-6-16(11-27-15(5)23)22(26)29-19-10-13(3)8-17(24)7-12(2)9-18-20(19)14(4)21(25)28-18/h6,8-9,17-20,24H,4,7,10-11H2,1-3,5H3/b12-9+,13-8+,16-6-/t17-,18+,19+,20-/m0/s1		chebi:73011		cas	38456-36-9;	;kegg	C09436;	;knapsack	C00003274;	;formula	C22H28O7
chebi:86582				O-acetylferulic acid		COc1cc(\\C=C\\C(O)=O)ccc1OC(C)=O	Acetylferulic acid	acetylated ferulic acid	IHKNVZISLLDMOR-GQCTYLIASA-N	trans-3-[4-acetyloxy-3-methoxyphenyl]-2-propenoic acid	(2E)-3-[4-(acetyloxy)-3-methoxyphenyl]prop-2-enoic acid	236.22070	C12H12O5	4-Acetoxy-3-methoxycinnamic acid	InChI=1S/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)/b6-4+	3-Methoxy-4-acetoxycinnamic acid		chebi:47622	chebi:23252	chebi:25235		cas	2596-47-6;	;reaxys	2218027;	;formula	C12H12O5
chebi:113640				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		FZIMPWDREOYZDI-WHSLLNHNSA-N	InChI=1S/C23H30N4O4/c1-15-13-27(16(2)14-28)22(29)11-18-10-19(4-5-20(18)31-21(15)12-24-3)26-23(30)17-6-8-25-9-7-17/h4-10,15-16,21,24,28H,11-14H2,1-3H3,(H,26,30)/t15-,16-,21-/m1/s1	C23H30N4O4	426.510	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CNC)[C@H](C)CO		chebi:25529		lincs	LSM-25072;	;formula	C23H30N4O4
chebi:80735				sennoside D		OC[C@H]1O[C@@H](Oc2cccc3[C@H](C4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C(O)=O)c4cc(CO)cc(O)c4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O	Sennidin D	InChI=1S/C42H40O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-27,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57)/t24-,25-,26+,27-,32-,33-,36+,37+,38-,39-,41-,42-/m1/s1	848.75560	ZFWOUNNKSHIAFK-MIIKWYNKSA-N	C42H40O19		chebi:84154		cas	37271-17-3;	;kegg	C16798;	;formula	C42H40O19
chebi:30347				ethylenediamine		NCCN	60.09840	ethylenediamine	1,2-ethanediamine	C2H8N2	PIICEJLVQHRZGT-UHFFFAOYSA-N	ethane-1,2-diamine	InChI=1S/C2H8N2/c3-1-2-4/h1-4H2	en		chebi:35411		wikipedia	Ethylenediamine;	;cas	107-15-3;	;pdbechem	EDN;	;kegg	D01114;	;hmdb	HMDB31225;	;gmelin	1098;	;formula	C2H8N2;	;beilstein	605263;	;reaxys	605263;	;pmid	21616561	3692019	7070713;	;metacyc	CPD-3682
chebi:2814				arecoline		arecaidine methyl ester	arecaline	methylarecaidin	methylarecaiden	HJJPJSXJAXAIPN-UHFFFAOYSA-N	155.19430	arekolin	methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate	C8H13NO2	arecholine	InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3	COC(=O)C1=CCCN(C)C1		chebi:51702	chebi:25248		wikipedia	Arecoline;	;lincs	LSM-15214;	;kegg	C10129;	;hmdb	HMDB30353;	;formula	C8H13NO2;	;patent	CN101411705	CN102464607	US2506458;	;cas	63-75-2;	;drugbank	DB04365;	;pmid	23525646	21809341	22493525	23895157;	;knapsack	C00002020;	;reaxys	123045
chebi:110088				LSM-21515		CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)CC3=CC=CC=N3)C)[C@H](C)CO	452.547	C25H32N4O4	InChI=1S/C25H32N4O4/c1-5-8-19-11-21-24(27-13-19)33-22(17(2)14-29(25(21)32)18(3)16-30)15-28(4)23(31)12-20-9-6-7-10-26-20/h5-11,13,17-18,22,30H,12,14-16H2,1-4H3/t17-,18-,22-/m1/s1	QZTHWNUUUJWOTB-JBYIUTFZSA-N		chebi:35618		lincs	LSM-21515;	;formula	C25H32N4O4
chebi:37499				hexahydroxyanthraquinone		hexahydroxyanthracene-9,10-dione	hexahydroxy-9,10-anthraquinone	C14H8O8		chebi:37485		formula	C14H8O8
chebi:78051				hexacosapentaenoate		C26H41O2	[O-]C([*])=O	385.6025		chebi:76567	chebi:58950		formula	C26H41O2
chebi:65989				gutolactone		InChI=1S/C25H32O9/c1-10(2)6-15(27)34-17-19-24(5)21(30)16(28)18-23(4)12(11(3)7-13(26)20(23)29)8-14(33-22(17)31)25(18,19)9-32-24/h6-7,12,14,16-21,28-30H,8-9H2,1-5H3/t12-,14+,16+,17+,18+,19-,20+,21-,23-,24-,25+/m0/s1	WSUNNCJENRRPLS-DQVMPRLHSA-N	(1beta,11beta,12alpha,13beta,15beta)-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-15-yl 3-methylbut-2-enoate	C25H32O9	[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]13[C@@]4([H])[C@@H](OC(=O)C=C(C)C)C(=O)O2	476.51620		chebi:51702	chebi:18946	chebi:37407	chebi:51689		cas	152369-48-7;	;pmid	8289064;	;formula	C25H32O9
chebi:70314				methyl antcinate H		C30H44O6	500.66680	[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(=O)OC	InChI=1S/C30H44O6/c1-15(17(3)28(35)36-7)8-9-16(2)19-10-11-20-24-23(32)14-21-18(4)22(31)12-13-29(21,5)25(24)26(33)27(34)30(19,20)6/h16-22,27,31,34H,1,8-14H2,2-7H3/t16-,17?,18+,19-,20+,21+,22-,27+,29+,30-/m1/s1	ZWMDJBNGXKAIRO-PRBDMEKXSA-N				pmid	21028898;	;formula	C30H44O6
chebi:51740				ethyl propiolate		FMVJYQGSRWVMQV-UHFFFAOYSA-N	Propiolic acid ethyl ester	2-Propynoic acid, ethyl ester	Ethyl propynoate	C5H6O2	ethyl prop-2-ynoate	InChI=1S/C5H6O2/c1-3-5(6)7-4-2/h1H,4H2,2H3	CCOC(=O)C#C	98.09994	(Ethoxycarbonyl)acetylene	Ethyl acetylenecarboxylate		chebi:23990	chebi:73477	chebi:51743		cas	623-47-2;	;beilstein	878250;	;formula	C5H6O2
chebi:90396				(3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one		293.143	Cl2-THPH	C12H14Cl2O4	InChI=1S/C12H14Cl2O4/c1-2-3-4-5-6(15)7-10(16)8(13)12(18)9(14)11(7)17/h16-18H,2-5H2,1H3	C(CCCCC)(=O)C1=C(C(=C(C(=C1O)Cl)O)Cl)O	dichloro-THPH	1-(3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one	WLWLDMLTAFSEDI-UHFFFAOYSA-N	3,5-dichloro-THPH		chebi:76224	chebi:23697		cas	118222-71-2;	;reaxys	10184570;	;formula	C12H14Cl2O4;	;pmid	9446571
chebi:83673				(S)-isoconazole(1+)		C18H15Cl4N2O	InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2/p+1/t18-/m1/s1	MPIPASJGOJYODL-GOSISDBHSA-O	(S)-isoconazole cation	417.13600	[H+].Clc1ccc([C@@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1				formula	C18H15Cl4N2O
chebi:100495				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		InChI=1S/C25H28F3N3O6/c1-35-9-8-29-22(33)12-17-11-19-18-10-16(6-7-20(18)37-23(19)21(13-32)36-17)31-24(34)30-15-4-2-14(3-5-15)25(26,27)28/h2-7,10,17,19,21,23,32H,8-9,11-13H2,1H3,(H,29,33)(H2,30,31,34)/t17-,19-,21+,23+/m1/s1	523.502	JDHDHCLBKAEOSQ-YZBYQZESSA-N	C25H28F3N3O6	COCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F				lincs	LSM-11869;	;formula	C25H28F3N3O6
chebi:89718				Isopropyl butyrate		Isopropyl butyrate [UN2405] [Flammable liquid]	Butanoic acid, 1-methylethyl ester	1-Methylethyl butanoate	N-Butyric acid isopropyl ester	C7H14O2	InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3	CCCC(=O)OC(C)C	FFOPEPMHKILNIT-UHFFFAOYSA-N	Isopropyl butanoate	N-C3H7C(O)OCH(CH3)2	2-Propyl butanoate	130.185	Butanoic acid, 2-methylethyl ester	Butyric acid, isopropyl ester	Isopropyl N-butyrate	FEMA 2935	propan-2-yl butanoate		chebi:35748		cas	638-11-9;	;hmdb	HMDB39619;	;pmid	23454028;	;formula	C7H14O2
chebi:121901				1-[5-[2-(tert-butylamino)-4H-1,3,4-thiadiazin-5-ylidene]-2,4-dimethyl-3-pyrrolyl]ethanone		C15H22N4OS	CC1=C(C(=NC1=C2CSC(=NN2)NC(C)(C)C)C)C(=O)C	XHDPLVKOCUSBPS-UHFFFAOYSA-N	306.428	InChI=1S/C15H22N4OS/c1-8-12(10(3)20)9(2)16-13(8)11-7-21-14(19-18-11)17-15(4,5)6/h18H,7H2,1-6H3,(H,17,19)		chebi:17087		lincs	LSM-33344;	;formula	C15H22N4OS
chebi:33479				diphosphide(2-)		CYXBLQSKEWOSAS-UHFFFAOYSA-N	P2(2-)	[P2](2-)	diphosphide(2-)	61.94752	P2	P=P(2-)	diphosphenediide	InChI=1S/P2/c1-2/q-2	[P-]=[P-]		chebi:33475		formula	P2
chebi:120132				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3-oxanyl]cyclobutanecarboxamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3CCC3	PHXITHQOKRDDQC-JEDBISTDSA-N	C21H30N2O4	374.475	InChI=1S/C21H30N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,14,16-19,24H,5,8-13H2,1H3,(H,22,25)(H,23,26)/t14-,17+,18+,19+/m0/s1				lincs	LSM-31575;	;formula	C21H30N2O4
chebi:67960				Conoideocrellide B		C40H49N5O11	InChI=1S/C40H49N5O11/c1-24(2)17-18-56-30-15-11-28(12-16-30)20-32(40(54)55)44-38(52)33(23-46)45-37(51)31(19-27-9-13-29(47)14-10-27)43-35(49)22-41-36(50)25(3)42-39(53)34(48)21-26-7-5-4-6-8-26/h4-17,25,31-34,46-48H,18-23H2,1-3H3,(H,41,50)(H,42,53)(H,43,49)(H,44,52)(H,45,51)(H,54,55)/t25-,31+,32+,33+,34-/m0/s1	775.84400	C[C@H](NC(=O)[C@@H](O)Cc1ccccc1)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccc(OCC=C(C)C)cc1)C(O)=O	XUGFNOLBANLPEQ-JNVOQPTMSA-N		chebi:16670		pmid	21473608;	;formula	C40H49N5O11
chebi:115938				N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C	NQRVDZOPZOORAV-KHCICDEESA-N	InChI=1S/C26H35N3O4/c1-18-15-28(3)19(2)17-33-23-12-11-21(27-25(30)13-20-9-7-6-8-10-20)14-22(23)26(31)29(4)16-24(18)32-5/h6-12,14,18-19,24H,13,15-17H2,1-5H3,(H,27,30)/t18-,19-,24-/m1/s1	C26H35N3O4	453.575		chebi:24995		lincs	LSM-27395;	;formula	C26H35N3O4
chebi:2686				Amrinone		Amrinone	Inocor (TN)	C10H9N3O				cas	60719-84-8;	;kegg	D00231;	;formula	C10H9N3O
chebi:88532				DG(18:0/14:0/0:0)		Diacylglycerol(18:0/14:0)	Diacylglycerol	Diglyceride	DG(32:0)	C35H68O5	InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1	DAG(18:0/14:0)	DAG(32:0)	(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl octadecanoate	1-Stearoyl-2-myristoyl-sn-glycerol	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O	DG(18:0/14:0)	Diacylglycerol(32:0)	568.913	XUOBSVNBXQMJJN-XIFFEERXSA-N		chebi:18035		hmdb	HMDB07153;	;pmid	20671299;	;formula	C35H68O5
chebi:17884		chebi:22439	chebi:10317	chebi:12294		N(2)-phenylacetyl-L-glutamine		264.27722	alpha-N-Phenylacetyl-L-glutamine	C13H16N2O4	NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(O)=O	phenylacetylglutamine	JFLIEFSWGNOPJJ-JTQLQIEISA-N	InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1	N(2)-(phenylacetyl)-L-glutamine	phenylacetyl-L-glutamine		chebi:8087		wikipedia	Phenylacetylglutamine;	;cas	28047-15-6;	;kegg	C04148;	;hmdb	HMDB06344;	;formula	C13H16N2O4;	;beilstein	2593680;	;pmid	22770225	2791363	14709615;	;reaxys	2593680;	;metacyc	CPD-1097
chebi:32214				Theophylline sodium acetate		Theophylline sodium acetate	C7H8N4O2.C2H3O2.Na				cas	8002-89-9;	;kegg	D01712;	;formula	C7H8N4O2.C2H3O2.Na
chebi:50584		chebi:50581	chebi:22937		alkyl alcohol		hydroxyalkanes	alkyl alcohols	hydroxyalkane		chebi:2571		
chebi:29654				Neoabietinol		Neoabietinol	C20H32O	MUBMRBNHMHINMF-LWYYNNOASA-N	Neoabietol	288.468	CC(C)=C1CC[C@H]2C(CC[C@H]3[C@](C)(CO)CCC[C@]23C)=C1	InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,17-18,21H,5-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1				cas	640-42-6;	;kegg	C11884;	;formula	C20H32O
chebi:94528				(2S)-2-methylbutanoic acid [(1S,3R,7S,8S,8aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-2-oxanyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester		PCZOHLXUXFIOCF-ZZUUWIQOSA-N	404.541	InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23+/m0/s1	CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C	C24H36O5		chebi:18946		lincs	LSM-5348;	;formula	C24H36O5
chebi:127309				1-heptadecanoyl-2,3-dioleoyl-sn-glycerol		1-heptadecanoyl-2,3-di-(9Z-octadecenoyl)-sn-glycerol	C56H104O6	TG(17:0/18:1/18:1)	873.423	1-heptadecanoyl-2,3-bis[(9Z)-octadecenoyl]-sn-glycerol	TG(17:0/18:1(9Z)/18:1(9Z))	O([C@H](COC(CCCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\\CCCCCCCC)C(=O)CCCCCCC/C=C\\CCCCCCCC	InChI=1S/C56H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,53H,4-24,27,30-52H2,1-3H3/b28-25-,29-26-/t53-/m1/s1	ANBFFIILUQJIQL-XFGXVVNZSA-N	3-(heptadecanoyloxy)propane-1,2-diyl (9Z,9'Z)di-octadec-9-enoate		chebi:64615	chebi:85739		formula	C56H104O6;	;lipid_maps_instance	LMGL03010138
chebi:4853				esculin		6-(beta-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one	6-(beta-D-Glucopyranosyloxy)-7-hydroxy-cumarin	Esculin	OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O	6,7-Dihydroxycoumarin-6-O-glucoside	C15H16O9	340.28210	esculetin 6-beta-D-glucoside	Esculoside	Esculetin 6-O-glucoside	XHCADAYNFIFUHF-TVKJYDDYSA-N	7-hydroxy-2-oxo-2H-chromen-6-yl beta-D-glucopyranoside	7-Hydroxy-6-glucosyloxy-2H-chromene	InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1	6,7-Dihydroxycoumarin 6-glucoside	Aesculin		chebi:22798		wikipedia	Aesculin;	;kegg	C09264;	;hmdb	HMDB30820;	;formula	C15H16O9;	;cas	531-75-9;	;metacyc	14461;	;pmid	23497098	23499166	22564167;	;knapsack	C00002472;	;reaxys	95387
chebi:67546				cochinensoxanthone		GZOFBXLMLDTZJM-NAVGAYGYSA-N	CC(C)=CCC\\C(C)=C\\Cc1c(O)c2C[C@H](O)C(C)(C)Oc2c2c1oc1ccc(O)cc1c2=O	(3S)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5,10-trihydroxy-2,2-dimethyl-3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one	InChI=1S/C28H32O6/c1-15(2)7-6-8-16(3)9-11-18-24(31)20-14-22(30)28(4,5)34-27(20)23-25(32)19-13-17(29)10-12-21(19)33-26(18)23/h7,9-10,12-13,22,29-31H,6,8,11,14H2,1-5H3/b16-9+/t22-/m0/s1	C28H32O6	464.55010		chebi:35681	chebi:71238		pmid	21428375;	;formula	C28H32O6;	;reaxys	21559762
chebi:96756				1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO	InChI=1S/C27H36N6O4/c1-19-15-32(20(2)17-34)26(35)12-7-13-33-22(14-28-30-33)18-37-25(19)16-31(3)27(36)29-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,14,19-20,25,34H,7,12-13,15-18H2,1-3H3,(H,29,36)/t19-,20+,25-/m0/s1	508.614	C27H36N6O4	BDQCUWSGKZTQJJ-DFIYOIEZSA-N		chebi:24995		lincs	LSM-8135;	;formula	C27H36N6O4
chebi:119749				4-[[[(2R,3S)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	C29H37N3O5	PFCOQLZGWKMRNP-UNVFRBQDSA-N	507.622	InChI=1S/C29H37N3O5/c1-19-15-32(20(2)18-33)28(34)25-13-24(22-7-5-4-6-8-22)14-30-27(25)37-26(19)17-31(3)16-21-9-11-23(12-10-21)29(35)36/h7,9-14,19-20,26,33H,4-6,8,15-18H2,1-3H3,(H,35,36)/t19-,20+,26-/m0/s1		chebi:22723		lincs	LSM-31193;	;formula	C29H37N3O5
chebi:38042				cyamelide		InChI=1S/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H	C3H3N3O3	SMEDVXJKKOXLCP-UHFFFAOYSA-N	1,3,5-trioxane-2,4,6-triimine	N=c1oc(=N)oc(=N)o1	129.07434	Cyamelid		chebi:38044		gmelin	240323;	;formula	C3H3N3O3
chebi:125781				N-[[(3R,9R,10R)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	706.215	C32H43ClF3N3O7S	HICHWNNNCJDVID-OFKKAEEBSA-N	InChI=1S/C32H43ClF3N3O7S/c1-21-18-39(22(2)20-40)31(42)27-17-25(37-47(43,44)26-11-8-24(33)9-12-26)10-13-28(27)46-23(3)7-5-6-16-45-29(21)19-38(4)30(41)14-15-32(34,35)36/h8-13,17,21-23,29,37,40H,5-7,14-16,18-20H2,1-4H3/t21-,22-,23-,29+/m1/s1		chebi:24995		lincs	LSM-37350;	;formula	C32H43ClF3N3O7S
chebi:95942				2-cyclopropyl-N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		DUJQZBWFZFXOJW-KHCICDEESA-N	InChI=1S/C27H35N3O4/c1-17-7-5-6-8-22(17)21-12-23-26(28-13-21)34-24(15-29(4)25(32)11-20-9-10-20)18(2)14-30(27(23)33)19(3)16-31/h5-8,12-13,18-20,24,31H,9-11,14-16H2,1-4H3/t18-,19-,24-/m1/s1	C27H35N3O4	465.586	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)C(=O)CC4CC4)[C@H](C)CO				lincs	LSM-7321;	;formula	C27H35N3O4
chebi:70754				beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc		alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosamine	Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-4Galbeta1-4(Fucalpha1-3)GlcNAcbeta	InChI=1S/C40H68N2O29/c1-9-19(49)22(52)26(56)37(61-9)70-33-17(41-11(3)47)35(60)63-15(7-45)31(33)68-40-29(59)25(55)30(14(6-44)66-40)67-36-18(42-12(4)48)34(71-38-27(57)23(53)20(50)10(2)62-38)32(16(8-46)65-36)69-39-28(58)24(54)21(51)13(5-43)64-39/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/t9-,10-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22+,23+,24-,25+,26-,27-,28+,29+,30-,31+,32+,33+,34+,35+,36-,37-,38-,39-,40-/m0/s1	alpha-L-fucopyranosyl-(1->3)-{alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)}-2-acetamido-2-deoxy-beta-D-glucopyranose	6-deoxy-alpha-L-galactopyranosyl-(1->3)-{6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)}-2-acetamido-2-deoxy-beta-D-glucopyranose	1040.96390	beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc	OQGPLGZOTNHSEH-VZUZNNRGSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	beta-D-galactosyl-(1->4)-alpha-[L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosamine	C40H68N2O29				pmid	19443021;	;formula	C40H68N2O29
chebi:94480				2,6-dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester		InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3	GKQPCPXONLDCMU-UHFFFAOYSA-N	CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C=CC(=O)OC(C)(C)C)C(=O)OCC)C)C	C26H33NO6	455.544		chebi:36087		lincs	LSM-5236;	;formula	C26H33NO6
chebi:93865				LSM-4437		630.768	VZXLWEWYBUGLJA-UHFFFAOYSA-N	C38H46O8	CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2O)C(=O)C4=CC5CC6C4(O3)C(C5O)(OC6(C)C)CC=C(C)C(=O)O)CC=C(C)C)C)C	InChI=1S/C38H46O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,33,39,41H,9,12,15,17,19H2,1-8H3,(H,42,43)		chebi:71238		lincs	LSM-4437;	;formula	C38H46O8
chebi:103015				N-[(2R,4aR,12aS)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NC5=CC(=CC=C5)OC	C29H35N3O7	InChI=1S/C29H35N3O7/c1-32-24-8-7-22(16-27(33)30-19-4-3-5-21(14-19)36-2)39-26(24)17-38-25-9-6-20(15-23(25)29(32)35)31-28(34)18-10-12-37-13-11-18/h3-6,9,14-15,18,22,24,26H,7-8,10-13,16-17H2,1-2H3,(H,30,33)(H,31,34)/t22-,24-,26-/m1/s1	537.605	VRPVHEJOGHTQDQ-QIGHUWCUSA-N		chebi:13248		lincs	LSM-14361;	;formula	C29H35N3O7
chebi:65178				beta-D-Galp3S-(1->4)-beta-D-GlcpNAc		463.41200	beta-D-Gal3S-(1->4)-beta-D-GlcNAc	(3S)Galb1-4GlcNAcb	[3OSO3]Galbeta1-4GlcNAcbeta	C14H25NO14S	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H]1O	OBGZWGPQQVKGMA-ZPXFZQJSSA-N	InChI=1S/C14H25NO14S/c1-4(18)15-7-9(20)11(6(3-17)26-13(7)22)28-14-10(21)12(29-30(23,24)25)8(19)5(2-16)27-14/h5-14,16-17,19-22H,2-3H2,1H3,(H,15,18)(H,23,24,25)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+/m1/s1	3-O-sulfo-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	2-acetamido-2-deoxy-4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranose	(3S)Galbeta1-4GlcNAcbeta	3-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose		chebi:37909		pmid	19443021	25568069;	;formula	C14H25NO14S
chebi:85542				egualen		egualene	NARQSHREEUXZBT-UHFFFAOYSA-N	InChI=1S/C15H18O3S/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14/h5-10H,4H2,1-3H3,(H,16,17,18)	egualeno	egualen	Azuletil	3-Ethyl-7-isopropyl-1-azulenesulfonic acid	3-ethyl-7-(propan-2-yl)azulene-1-sulfonic acid	278.36700	C15H18O3S	CCc1cc(c2cc(cccc12)C(C)C)S(O)(=O)=O	egualenum	3-ethyl-7-isopropylazulene-1-sulfonic acid		chebi:33555		cas	99287-30-6;	;pmid	2595296	11729358	1829059	10611135	23568973	9027640	2258126;	;formula	C15H18O3S;	;reaxys	13495833
chebi:32820				L-threoninate		C4H8NO3	L-threoninate	(2S,3R)-2-amino-3-hydroxybutanoate	L-threonine anion	C[C@@H](O)[C@H](N)C([O-])=O	118.11126	InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p-1/t2-,3+/m1/s1	AYFVYJQAPQTCCC-GBXIJSLDSA-M		chebi:59814	chebi:32832		beilstein	4376295;	;gmelin	464365;	;reaxys	4376295;	;formula	C4H8NO3
chebi:3344				Canaliculatol		UXHSAOFTHSNXMK-KJEVTLEKSA-N	Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc3[C@H]4[C@H]([C@H](c5ccc(O)cc5)c5c(O)cc(O)cc5[C@@H]1c23)c1cc(O)cc(O)c1[C@H]4c1ccc(O)cc1	C42H32O9	Canaliculatol	InChI=1S/C42H32O9/c43-22-7-1-19(2-8-22)34-36-28(13-25(46)16-31(36)49)39-35(20-3-9-23(44)10-4-20)37-29(14-26(47)17-32(37)50)41-38-30(40(34)39)15-27(48)18-33(38)51-42(41)21-5-11-24(45)12-6-21/h1-18,34-35,39-50H/t34-,35-,39+,40-,41-,42+/m1/s1	680.700				cas	114488-83-4;	;kegg	C10249;	;knapsack	C00002873;	;formula	C42H32O9
chebi:115899				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=NC=C3)C)OC)C	InChI=1S/C26H34N4O5/c1-6-24(31)28-20-7-8-21-22(13-20)35-16-18(3)30(25(32)19-9-11-27-12-10-19)14-17(2)23(34-5)15-29(4)26(21)33/h7-13,17-18,23H,6,14-16H2,1-5H3,(H,28,31)/t17-,18+,23+/m1/s1	482.573	C26H34N4O5	MWXNSOOKWBVWAA-STSQHVNTSA-N		chebi:24995		lincs	LSM-27356;	;formula	C26H34N4O5
chebi:117916				N-[(2R,3S,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		InChI=1S/C20H29FN2O6S/c21-15-1-4-17(5-2-15)30(26,27)22-10-7-16-3-6-18(19(13-24)29-16)23-20(25)14-8-11-28-12-9-14/h1-2,4-5,14,16,18-19,22,24H,3,6-13H2,(H,23,25)/t16-,18-,19-/m0/s1	444.519	C20H29FN2O6S	C1C[C@@H]([C@@H](O[C@@H]1CCNS(=O)(=O)C2=CC=C(C=C2)F)CO)NC(=O)C3CCOCC3	RRSRGJAXJRQFPD-WDSOQIARSA-N				lincs	LSM-29365;	;formula	C20H29FN2O6S
chebi:39905				(5-\{[(2R)-1-(4-\{3-[(2-methoxybenzyl)oxy]propoxy\}phenyl)-6-oxopiperazin-2-yl]methoxy\}-1H-indol-1-yl)acetic acid		573.63632	[H]OC(=O)C([H])([H])n1c([H])c([H])c2c([H])c(OC([H])([H])[C@]3([H])N(C(=O)C([H])([H])N([H])C3([H])[H])c3c([H])c([H])c(OC([H])([H])C([H])([H])C([H])([H])OC([H])([H])c4c([H])c([H])c([H])c([H])c4OC([H])([H])[H])c([H])c3[H])c([H])c([H])c12	InChI=1S/C32H35N3O7/c1-39-30-6-3-2-5-24(30)21-40-15-4-16-41-27-9-7-25(8-10-27)35-26(18-33-19-31(35)36)22-42-28-11-12-29-23(17-28)13-14-34(29)20-32(37)38/h2-3,5-14,17,26,33H,4,15-16,18-22H2,1H3,(H,37,38)/t26-/m1/s1	VWRBPASGKKTVFT-AREMUKBSSA-N	(5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETIC ACID		chebi:46867		pdbechem	3LG;	;formula	
chebi:112942				2-(4-methoxyphenyl)-2-(4-quinazolinylhydrazinylidene)acetic acid		InChI=1S/C17H14N4O3/c1-24-12-8-6-11(7-9-12)15(17(22)23)20-21-16-13-4-2-3-5-14(13)18-10-19-16/h2-10H,1H3,(H,22,23)(H,18,19,21)	322.319	KZEPPMVJOZODEK-UHFFFAOYSA-N	COC1=CC=C(C=C1)C(=NNC2=NC=NC3=CC=CC=C32)C(=O)O	C17H14N4O3				lincs	LSM-24352;	;formula	C17H14N4O3
chebi:100685				1-(2-methoxyphenyl)-3-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		484.589	C26H36N4O5	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C26H36N4O5/c1-17-14-29(3)18(2)16-35-22-12-11-19(13-20(22)25(31)30(4)15-24(17)34-6)27-26(32)28-21-9-7-8-10-23(21)33-5/h7-13,17-18,24H,14-16H2,1-6H3,(H2,27,28,32)/t17-,18+,24+/m1/s1	MQWQDAVBIBJDRV-YTZAWJCFSA-N		chebi:24995		lincs	LSM-12059;	;formula	C26H36N4O5
chebi:106110				1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-phenylurea		C27H35N3O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@@H](C)CO	513.651	InChI=1S/C27H35N3O5S/c1-19(2)11-12-22-13-14-26-24(15-22)35-25(20(3)16-30(21(4)18-31)36(26,33)34)17-29(5)27(32)28-23-9-7-6-8-10-23/h6-10,13-15,19-21,25,31H,16-18H2,1-5H3,(H,28,32)/t20-,21+,25+/m1/s1	GKCJFKOMNRYVJH-CZSZKKDXSA-N				lincs	LSM-17471;	;formula	C27H35N3O5S
chebi:110537				N-[(5R,6S,9S)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H33F2N3O4/c1-16-12-31(13-19-10-20(27)6-9-23(19)28)17(2)15-35-24-11-21(29-18(3)32)7-8-22(24)26(33)30(4)14-25(16)34-5/h6-11,16-17,25H,12-15H2,1-5H3,(H,29,32)/t16-,17-,25-/m0/s1	BJYPLSOQEPUFOR-TZPNTHKFSA-N	C26H33F2N3O4	489.556	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=C(C=CC(=C3)F)F		chebi:24995		lincs	LSM-21984;	;formula	C26H33F2N3O4
chebi:127840				N-[[(2S,3S)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzamide		InChI=1S/C28H34FN3O4/c1-18-15-32(19(2)17-33)28(35)24-13-22(20-8-5-4-6-9-20)14-30-26(24)36-25(18)16-31(3)27(34)21-10-7-11-23(29)12-21/h7-8,10-14,18-19,25,33H,4-6,9,15-17H2,1-3H3/t18-,19-,25+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO	YQGAKIQJRGADCP-XHNVNVPESA-N	495.587	C28H34FN3O4				lincs	LSM-39396;	;formula	C28H34FN3O4
chebi:131974				(8S,9R)-EET(1-)		(8S,9R)-epoxy-(5Z,11Z,14Z)-eicosatrienoate	DBWQSCSXHFNTMO-ZZMPYBMWSA-M	C20H31O3	(8S,9R)-EpETrE(1-)	InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,12-9-,13-10-/t18-,19+/m1/s1	(8S,9R)-epoxy-(5Z,11Z,14Z)-icosatrienoate	C(CCC)C/C=C\\C/C=C\\C[C@@H]1[C@H](C/C=C\\CCCC([O-])=O)O1	(5Z)-7-{(2S,3R)-3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoate	319.459	8(S),9(R)-EET(1-)		chebi:84025		pmid	20972997;	;formula	C20H31O3
chebi:58708				UDP-4-amino-4-deoxy-beta-L-arabinopyranose(1-)		GWBAKYBSWHQNMQ-IAZOVDBXSA-M	[NH3+][C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O	InChI=1S/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/p-1/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1	uridine 5'-[3-(4-azaniumyl-4-deoxy-beta-L-arabinopyranosyl) diphosphate]	534.28310	UDP-4-amino-4-deoxy-beta-L-arabinose	C14H22N3O15P2				formula	C14H22N3O15P2
chebi:78209				2-arachidonoyl-sn-glycero-3-phosphate(2-)		InChI=1S/C23H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)30-22(20-24)21-29-31(26,27)28/h6-7,9-10,12-13,15-16,22,24H,2-5,8,11,14,17-21H2,1H3,(H2,26,27,28)/p-2/b7-6-,10-9-,13-12-,16-15-/t22-/m1/s1	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](CO)COP([O-])([O-])=O	2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphate	456.51050	BDCFJMBXZCIVRH-NZRYSPDRSA-L	2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphate(2-)	(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphate	C23H37O7P		chebi:64982		formula	C23H37O7P
chebi:86158				calcium chloride dihydrate		calcium chloride--water (1/2)	Calcium chloride	CaCl2H4O2	LLSDKQJKOVVTOJ-UHFFFAOYSA-L	InChI=1S/Ca.2ClH.2H2O/h;2*1H;2*1H2/q+2;;;;/p-2	CaCl2.2H2O	O.O.[Cl-].[Cl-].[Ca++]	calcium dichloride dihydrate	147.01500	Calcium chloride hydrate				wikipedia	Calcium_chloride;	;kegg	D02256;	;formula	CaCl2H4O2;	;cas	10035-04-8;	;drugbank	DB01164;	;reaxys	11343730
chebi:32425				(Z)-icos-11-enoic acid		cis-11-eicosenoic acid	cis-Delta(11)-eicosenoic acid	20:1	(Z)-Icosa-11-enoic acid	C20H38O2	310.51450	11-Icosenoic acid	(Z)-eicos-11-enoic acid	11-Eicosenoic acid	Eicosenoic acid	(11Z)-icos-11-enoic acid	BITHHVVYSMSWAG-KTKRTIGZSA-N	(11Z)-Eicosenoic acid	InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-	CCCCCCCC\\C=C/CCCCCCCCCC(O)=O	Z-Delta(11)-Eicosensaeure	gondoic acid	(11Z)-Icosenoic acid		chebi:23902		kegg	C16526;	;hmdb	HMDB02231;	;formula	C20H38O2;	;lipid_maps_instance	LMFA01030085;	;beilstein	1727313;	;reaxys	1727313;	;knapsack	C00035628;	;pmid	16581239	14667942	11929276
chebi:162247				2-cis,6-trans-farnesyl diphosphate(3-)		(2Z,6E)-farnesyl diphosphate	2-cis,6-trans-farnesyl diphosphate trianion	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O	(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl diphosphate	VWFJDQUYCIWHTN-PVMFERMNSA-K	379.30230	C15H25O7P2	InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11-				beilstein	12225173;	;formula	C15H25O7P2
chebi:27586		chebi:10424	chebi:22819		beta-L-rhamnopyranose		beta-L-Rhamnose	C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6-/m0/s1	beta-L-Mannomethylose	C6H12O5	beta-L-rhamnopyranose	6-deoxy-beta-L-mannopyranose	SHZGCJCMOBCMKK-YJRYQGEOSA-N	164.15648	beta-6-Deoxy-L-mannose		chebi:62346		pdbechem	RM4;	;kegg	C02338;	;formula	C6H12O5
chebi:2321				8-geranylchrysin		CC(C)=CCC\\C(C)=C\\Cc1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1	LUWBCNVXYBOLTM-SFQUDFHCSA-N	8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one	InChI=1S/C25H26O4/c1-16(2)8-7-9-17(3)12-13-19-20(26)14-21(27)24-22(28)15-23(29-25(19)24)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,26-27H,7,9,13H2,1-3H3/b17-12+	390.47150	C25H26O4		chebi:52267		kegg	C11575;	;reaxys	8873318;	;formula	C25H26O4
chebi:119751				LSM-31195		OYGLGTZFOSPOAJ-PWHSHALESA-N	InChI=1S/C24H33N3O4S/c1-5-8-20-10-11-24-22(13-20)31-23(16-26(4)15-21-9-6-7-12-25-21)18(2)14-27(19(3)17-28)32(24,29)30/h5-13,18-19,23,28H,14-17H2,1-4H3/t18-,19-,23+/m1/s1	C24H33N3O4S	459.604	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)CC3=CC=CC=N3)C)[C@H](C)CO				lincs	LSM-31195;	;formula	C24H33N3O4S
chebi:34090				1-Hydroxy-2-acetamidofluorene		C15H13NO2	239.270	CC(=O)Nc1ccc2-c3ccccc3Cc2c1O	InChI=1S/C15H13NO2/c1-9(17)16-14-7-6-12-11-5-3-2-4-10(11)8-13(12)15(14)18/h2-7,18H,8H2,1H3,(H,16,17)	1-Hydroxy-N-2-fluorenylacetamide	IQPIBKBOFOVHBP-UHFFFAOYSA-N	1-Hydroxy-2-acetamidofluorene				cas	2784-86-3;	;kegg	C14481;	;formula	C15H13NO2
chebi:108209				2,3-dihydro-1,4-benzodioxin-3-carboxylic acid [2-[2-methyl-5-(4-morpholinylsulfonyl)anilino]-2-oxoethyl] ester		476.501	CC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)NC(=O)COC(=O)C3COC4=CC=CC=C4O3	C22H24N2O8S	InChI=1S/C22H24N2O8S/c1-15-6-7-16(33(27,28)24-8-10-29-11-9-24)12-17(15)23-21(25)14-31-22(26)20-13-30-18-4-2-3-5-19(18)32-20/h2-7,12,20H,8-11,13-14H2,1H3,(H,23,25)	OAYHGDZTJCMKGN-UHFFFAOYSA-N		chebi:35358		lincs	LSM-19586;	;formula	C22H24N2O8S
chebi:107462				3-[(2-chlorophenyl)methyl]-5-methyl-7-(1-pyrrolidinyl)triazolo[4,5-d]pyrimidine		QTBKAMVDHAOZBC-UHFFFAOYSA-N	328.800	C16H17ClN6	CC1=NC2=C(C(=N1)N3CCCC3)N=NN2CC4=CC=CC=C4Cl	InChI=1S/C16H17ClN6/c1-11-18-15(22-8-4-5-9-22)14-16(19-11)23(21-20-14)10-12-6-2-3-7-13(12)17/h2-3,6-7H,4-5,8-10H2,1H3				lincs	LSM-18817;	;formula	C16H17ClN6
chebi:58057				geranyl diphosphate(3-)		(2E)-geranyl diphosphate	311.18530	InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7+	(2E)-3,7-dimethylocta-2,6-dien-1-yl diphosphate	geranyl diphosphate	GVVPGTZRZFNKDS-JXMROGBWSA-K	geranyl pyrophosphate	C10H17O7P2	CC(C)=CCC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O				beilstein	4549979;	;formula	C10H17O7P2
chebi:113202				1-[[3-ethoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea		InChI=1S/C23H25F3N4O4S/c1-2-33-20-13-16(7-8-19(20)34-15-21(31)30-9-11-32-12-10-30)14-27-29-22(35)28-18-6-4-3-5-17(18)23(24,25)26/h3-8,13-14H,2,9-12,15H2,1H3,(H2,28,29,35)	LCNQEXURBMKXNL-UHFFFAOYSA-N	C23H25F3N4O4S	510.531	CCOC1=C(C=CC(=C1)C=NNC(=S)NC2=CC=CC=C2C(F)(F)F)OCC(=O)N3CCOCC3				lincs	LSM-24613;	;formula	C23H25F3N4O4S
chebi:60113				(R)-nipecotamide		(3R)-nipecotic acid amide	(3R)-piperidine-3-carboxamide	(R)-nipecotic acid amide	(R)-piperidine-3-carboxamide	(3R)-hexahydronicotinamide	C6H12N2O	128.17230	NC(=O)[C@@H]1CCCNC1	BVOCPVIXARZNQN-RXMQYKEDSA-N	InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)/t5-/m1/s1		chebi:60116		beilstein	471640;	;formula	C6H12N2O
chebi:97115				(2S,3S,3aR,9bR)-1-[cyclobutyl(oxo)methyl]-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CN(C)C(=O)[C@@H]1[C@H]([C@@H]2CN3C(=O)C=CC=C3[C@@H]2N1C(=O)C4CCC4)CO	BHHDRXNUGFHOLE-CLROSIBMSA-N	C19H25N3O4	359.420	InChI=1S/C19H25N3O4/c1-20(2)19(26)17-13(10-23)12-9-21-14(7-4-8-15(21)24)16(12)22(17)18(25)11-5-3-6-11/h4,7-8,11-13,16-17,23H,3,5-6,9-10H2,1-2H3/t12-,13-,16+,17-/m0/s1		chebi:22475		lincs	LSM-8494;	;formula	C19H25N3O4
chebi:9938				Veatchine		343.504	MGAZMNWJFPAAIU-FEDPRYSUSA-N	Veatchine	C22H33NO2	C[C@]12CCC[C@@]3(C4OCCN4C1)C1CCC4CC1(CCC23)[C@@H](O)C4=C	InChI=1S/C22H33NO2/c1-14-15-4-5-17-21(12-15,18(14)24)9-6-16-20(2)7-3-8-22(16,17)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15?,16?,17?,18-,19?,20-,21?,22-/m0/s1				cas	76-53-9;	;kegg	C06092;	;knapsack	C00001672;	;formula	C22H33NO2
chebi:2619				amantadine hydrochloride		C10H17N.HCl	1-Aminoadamantene hydrochlorid	1-Adamantylamine hydrochloride	1-Aminoadamantane hydrochloride	InChI=1S/C10H17N.ClH/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;/h7-9H,1-6,11H2;1H	[Cl-].[NH3+]C12CC3CC(CC(C3)C1)C2	adamantan-1-aminium chloride	Amantadine hydrochloride	C10H18ClN	187.70936	tricyclo[3.3.1.1(3,7)]decan-1-aminium chloride	WOLHOYHSEKDWQH-UHFFFAOYSA-N	Symmetrel	1-Adamantanamine hydrochloride				wikipedia	Amantadine;	;cas	665-66-7;	;kegg	C07939	D00777;	;gmelin	838463;	;formula	C10H17N.HCl	C10H18ClN;	;beilstein	4198854;	;drugbank	DB00915;	;reaxys	4198854;	;pmid	20020057	11054856	24614731	16170253	24263176	24695262
chebi:97999				N-[(2S,3R,6R)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-2-cyclopropylacetamide		394.893	C1C[C@H]([C@H](O[C@H]1CC(=O)NCC2=CC=C(C=C2)Cl)CO)NC(=O)CC3CC3	InChI=1S/C20H27ClN2O4/c21-15-5-3-14(4-6-15)11-22-19(25)10-16-7-8-17(18(12-24)27-16)23-20(26)9-13-1-2-13/h3-6,13,16-18,24H,1-2,7-12H2,(H,22,25)(H,23,26)/t16-,17-,18-/m1/s1	QFAVGRCFIOJHOR-KZNAEPCWSA-N	C20H27ClN2O4				lincs	LSM-9378;	;formula	C20H27ClN2O4
chebi:115441				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		468.546	C25H32N4O5	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=N3	InChI=1S/C25H32N4O5/c1-16-13-29(25(32)21-8-6-7-11-26-21)17(2)15-34-22-10-9-19(27-18(3)30)12-20(22)24(31)28(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17-,23-/m0/s1	AMWULHWHNZGRQW-QQMNAOGKSA-N		chebi:24995		lincs	LSM-26898;	;formula	C25H32N4O5
chebi:92250				4-[2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]aniline		C19H22F3N3	349.394	C1CN(CCN1CCC2=CC=C(C=C2)N)C3=CC=CC(=C3)C(F)(F)F	GAAKALASJNGQKD-UHFFFAOYSA-N	InChI=1S/C19H22F3N3/c20-19(21,22)16-2-1-3-18(14-16)25-12-10-24(11-13-25)9-8-15-4-6-17(23)7-5-15/h1-7,14H,8-13,23H2				lincs	LSM-2302;	;formula	C19H22F3N3
chebi:75821				myricetin 3-O-alpha-L-glucopyranoside		InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21-/m0/s1	FOHXFLPXBUAOJM-UPPCLWNPSA-N	C21H20O13	5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl alpha-L-glucopyranoside	OC[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O	480.37570				reaxys	1445032;	;formula	C21H20O13
chebi:108343				LSM-19719		C13H10N6	MRFOPFAYEISVMV-UHFFFAOYSA-N	CC1=NN2C=NC3=C(C2=N1)C=NN3C4=CC=CC=C4	250.259	InChI=1S/C13H10N6/c1-9-16-13-11-7-15-19(10-5-3-2-4-6-10)12(11)14-8-18(13)17-9/h2-8H,1H3				lincs	LSM-19719;	;formula	C13H10N6
chebi:79586				alpha,alpha'-Diethyl-4,4'-bis(2-propynyloxy)stilbene		344.44620	C24H24O2	InChI=1S/C24H24O2/c1-5-17-25-21-13-9-19(10-14-21)23(7-3)24(8-4)20-11-15-22(16-12-20)26-18-6-2/h1-2,9-16H,7-8,17-18H2,3-4H3/b24-23+	CC\\C(c1ccc(OCC#C)cc1)=C(\\CC)c1ccc(OCC#C)cc1	LCTYVHULSYWGNJ-WCWDXBQESA-N				kegg	C15066;	;formula	C24H24O2
chebi:103668				4-(dimethylamino)-N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	C32H55N5O6	SUHZFPHQAJGSMY-ZTVFFDQVSA-N	605.810	InChI=1S/C32H55N5O6/c1-22(2)33-32(41)36(8)20-29-23(3)19-37(24(4)21-38)31(40)27-18-26(34-30(39)13-11-16-35(6)7)14-15-28(27)43-25(5)12-9-10-17-42-29/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H,33,41)(H,34,39)/t23-,24+,25-,29+/m1/s1		chebi:24995		lincs	LSM-15012;	;formula	C32H55N5O6
chebi:52708				5-carboxynaphthofluorescein		C29H16O7	OC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc21	JQVIDJJOHLALHF-UHFFFAOYSA-N	4-(11-hydroxy-3-oxo-3H-dibenzo[c,h]xanthen-7-yl)benzene-1,3-dicarboxylic acid	InChI=1S/C29H16O7/c30-17-4-9-19-14(11-17)1-7-22-25(21-6-3-16(28(32)33)13-24(21)29(34)35)23-8-2-15-12-18(31)5-10-20(15)27(23)36-26(19)22/h1-13,30H,(H,32,33)(H,34,35)	476.43310				formula	C29H16O7
chebi:88896				PC(20:4(5Z,8Z,11Z,14Z)/P-18:1(9Z))		[2-({3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	XFZLVOWQACHWOM-KJYCNVMKSA-N	Phosphatidylcholine(38:5)	792.121	PC(20:4w6/18:1w9)	GPCho(20:4w6/18:1w9)	1-Arachidonoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphocholine	Phosphatidylcholine(20:4/18:1)	GPCho(20:4n6/18:1n9)	Phosphatidylcholine(20:4w6/18:1w9)	Lecithin	C(C(COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)O/C=C\\CCCCCC/C=C\\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	GPCho(38:5)	PC(38:5)	PC(20:4n6/18:1n9)	InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,25,27,31,33,38,41,45H,6-13,15,17-19,24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b16-14-,22-20-,23-21-,27-25-,33-31-,41-38-	GPCho(20:4/18:1)	Phosphatidylcholine(20:4n6/18:1n9)	C46H82NO7P	PC aa C38:5	PC(20:4/18:1)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08458;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO7P;	;pmid	24023812
chebi:106202				N-[[(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide		RCWBPICPBWJXDU-OTPAQWSUSA-N	C28H36N4O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)C(=O)CC3=CC=CC=C3)[C@H](C)CO	492.611	InChI=1S/C28H36N4O4/c1-20-17-32(21(2)19-33)28(35)24-14-23(12-9-13-30(3)4)16-29-27(24)36-25(20)18-31(5)26(34)15-22-10-7-6-8-11-22/h6-8,10-11,14,16,20-21,25,33H,13,15,17-19H2,1-5H3/t20-,21-,25+/m1/s1		chebi:22160		lincs	LSM-17563;	;formula	C28H36N4O4
chebi:106273				(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-8-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C30H31F3N4O3	InChI=1S/C30H31F3N4O3/c1-20-16-37(21(2)19-38)29(39)26-14-24(5-4-22-6-8-25(9-7-22)30(31,32)33)15-35-28(26)40-27(20)18-36(3)17-23-10-12-34-13-11-23/h6-15,20-21,27,38H,16-19H2,1-3H3/t20-,21+,27-/m0/s1	552.588	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	GZQNINDEOIICFU-ISCCLHIJSA-N				lincs	LSM-17634;	;formula	C30H31F3N4O3
chebi:4788		chebi:239046		encainide		4-Methoxy-N-{2-[2-(1-methyl-piperidin-2-yl)-ethyl]-phenyl}-benzamide	4-methoxy-2'-[2-(1-methyl-2-piperidyl)ethyl]benzanilide	(+-)-4-methoxy-N-(2-(2-(1-methyl-2-piperidinyl)ethyl)phenyl)benzamide	(+-)-2'-[2-(1-methyl-2-piperidyl)ethyl]-p-anisanilide	encainide	encainidum	InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)	encainida	COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1C	PJWPNDMDCLXCOM-UHFFFAOYSA-N	352.46990	C22H28N2O2	Encainide	4-methoxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide		chebi:22702		beilstein	497572;	;kegg	D07894	C06978;	;formula	352.46990	C22H28N2O2;	;drugbank	DB01228;	;cas	66778-36-7;	;patent	DE2210154	US3931195
chebi:34886				Naphthyl-2-oxomethyl-succinyl-CoA		C36H46N7O20P3S	InChI=1S/C36H46N7O20P3S/c1-36(2,30(49)33(50)39-10-9-24(44)38-11-12-67-35(51)22(14-25(45)46)27(47)21-8-7-19-5-3-4-6-20(19)13-21)16-60-66(57,58)63-65(55,56)59-15-23-29(62-64(52,53)54)28(48)34(61-23)43-18-42-26-31(37)40-17-41-32(26)43/h3-8,13,17-18,22-23,28-30,34,48-49H,9-12,14-16H2,1-2H3,(H,38,44)(H,39,50)(H,45,46)(H,55,56)(H,57,58)(H2,37,40,41)(H2,52,53,54)/t22?,23-,28-,29-,30?,34-/m1/s1	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)C(=O)c1ccc2ccccc2c1	Naphthyl-2-oxomethyl-succinyl-CoA	1021.774	GXAPHCAQTPKOBU-NWIMEVMBSA-N				kegg	C14119;	;formula	C36H46N7O20P3S
chebi:39922		chebi:32546	chebi:39917		3-methylpyridine		C6H7N	m-picoline	m-methylpyridine	Cc1cccnc1	InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3	3-Mepy	beta-picoline	3-METHYLPYRIDINE	3-methylpyridine	93.12650	3-picoline	ITQTTZVARXURQS-UHFFFAOYSA-N		chebi:50414		wikipedia	3-Methylpyridine;	;beilstein	1366;	;pdbechem	3MP;	;gmelin	2450;	;formula	C6H7N	93.12650;	;cas	108-99-6;	;drugbank	DB01996;	;pmid	24881536	24756213;	;reaxys	1366
chebi:74585				(8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosa-8,11,14,17,20,23-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	C47H72N7O18P3S	(8Z,11Z,14Z,17Z,20Z,23Z)-3-ketohexacosahexaenoyl-coenzyme A	3-oxo-C26:6(omega-3)-CoA	(8Z,11Z,14Z,17Z,20Z,23Z)-3-ketohexacosahexaenoyl-CoA	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	ZPEHOKYKIUTRAM-YIHFRTTKSA-N	InChI=1S/C47H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,33-34,36,40-42,46,58-59H,4,7,10,13,16,19,22-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1	(8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-coenzyme A	1148.09700		chebi:15489	chebi:61910	chebi:51006		formula	C47H72N7O18P3S
chebi:71450				beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-GlcpNAc		CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O	beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-GlcNAc	C20H35NO16	QOITYCLKNIWNMP-QDRCFXCOSA-N	beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	545.48900	InChI=1S/C20H35NO16/c1-5(25)21-9-11(27)16(7(3-23)33-18(9)32)36-20-15(31)13(29)17(8(4-24)35-20)37-19-14(30)12(28)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13-,14-,15-,16-,17+,18?,19+,20+/m1/s1	betaLacNAc	beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine				pmid	22948803;	;formula	C20H35NO16
chebi:115604				N-(5-methyl-3-isoxazolyl)-2-[[3-(3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio]acetamide		CC1=CC(=NO1)NC(=O)CSC2=NN3C(=NN=C3C4=CN=CC=C4)C=C2	InChI=1S/C16H13N7O2S/c1-10-7-12(22-25-10)18-14(24)9-26-15-5-4-13-19-20-16(23(13)21-15)11-3-2-6-17-8-11/h2-8H,9H2,1H3,(H,18,22,24)	367.387	C16H13N7O2S	UEEIVLUBPVJWMV-UHFFFAOYSA-N				lincs	LSM-27061;	;formula	C16H13N7O2S
chebi:2998				Bathorhodopsin		268.437	C20H28R	Bathorhodopsin	CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=[*]				kegg	C05914;	;formula	C20H28R
chebi:78190				(2E,9Z,12Z)-octadecatrienoyl-CoA		1027.94800	(2E,9Z,12Z)-octadecatrienoyl-coenzyme A	XNZJYLZAYIJRPB-KMRZWPGYSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E,9Z,12Z)-octadeca-2,9,12-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	CCCCC\\C=C/C\\C=C/CCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C39H64N7O17P3S	InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,18-19,26-28,32-34,38,49-50H,4-7,10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b9-8-,12-11-,19-18+/t28-,32-,33-,34+,38-/m1/s1		chebi:33184	chebi:50998		formula	C39H64N7O17P3S
chebi:42523				(5S,6R)-5-fluoro-5,6-dihydro-6-hydroxypyrimidine-2,4(1H,3H)-dione		AWONXBGDFDRWRH-NCGGTJAESA-N	148.09258	InChI=1S/C4H5FN2O3/c5-1-2(8)6-4(10)7-3(1)9/h1-2,8H,(H2,6,7,9,10)/t1-,2+/m1/s1	C4H5FN2O3	(5S,6R)-5-FLUORO-6-HYDROXYDIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE	[H]O[C@]1([H])N([H])C(=O)N([H])C(=O)[C@]1([H])F				pdbechem	FOU;	;formula	C4H5FN2O3
chebi:17524		chebi:12667	chebi:7413	chebi:21880		6-alkylaminopurine		C5H4N5R	6-alkylaminopurines	a N(6)-alkylaminopurine	CNc1ncnc2[nH]cnc12	149.15330	N6-Alkylaminopurine				kegg	C02860;	;formula	C5H4N5R
chebi:108901				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		QUBNYOYZPRCGDK-UMEGOILYSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	509.641	C28H39N5O4	InChI=1S/C28H39N5O4/c1-19-15-33(20(2)18-34)28(36)22-10-7-11-23(31-27(35)24-14-29-12-13-30-24)26(22)37-25(19)17-32(3)16-21-8-5-4-6-9-21/h7,10-14,19-21,25,34H,4-6,8-9,15-18H2,1-3H3,(H,31,35)/t19-,20-,25-/m1/s1		chebi:37622		lincs	LSM-20300;	;formula	C28H39N5O4
chebi:110171				11,11-dimethyl-4,8-dimethylene-5-bicyclo[7.2.0]undecanone oxime		LAVOESILOACOFW-UHFFFAOYSA-N	233.350	CC1(CC2C1CCC(=C)C(=NO)CCC2=C)C	InChI=1S/C15H23NO/c1-10-6-8-14(16-17)11(2)5-7-13-12(10)9-15(13,3)4/h12-13,17H,1-2,5-9H2,3-4H3	C15H23NO				lincs	LSM-21606;	;formula	C15H23NO
chebi:110309				N-[(1R,3R,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5	C24H26N2O7	InChI=1S/C24H26N2O7/c1-26(2)22(28)10-15-9-17-16-8-14(4-6-18(16)33-23(17)21(11-27)32-15)25-24(29)13-3-5-19-20(7-13)31-12-30-19/h3-8,15,17,21,23,27H,9-12H2,1-2H3,(H,25,29)/t15-,17-,21-,23+/m1/s1	OYAAAFLFGWLAPV-AMZDVIMWSA-N	454.473				lincs	LSM-21758;	;formula	C24H26N2O7
chebi:91302				lysophosphatidylcholine(0:0/18:2)		519.65150	C26H50NO7P	[C@@H](CO)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*	LysoPC(0:0/18:2)	LPC(0:0/18:2)		chebi:57875	chebi:64549		formula	C26H50NO7P
chebi:66683				epi-maslinic acid		[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O	C30H48O4	MDZKJHQSJHYOHJ-HFYZCPLSSA-N	(2alpha,3alpha)-2,3-dihydroxyolean-12-en-28-oic acid	3-epimaslinic acid	InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23+,27-,28+,29+,30-/m0/s1	472.69970		chebi:35972		reaxys	2955659;	;formula	C30H48O4;	;pmid	11204754
chebi:15767		chebi:4504	chebi:23701	chebi:14139		dichloromethane		InChI=1S/CH2Cl2/c2-1-3/h1H2	Methylenchlorid	chlorure de methylene	Methylene dichloride	methylene bichloride	DCM	Dichlormethan	CH2Cl2	dichloromethane	Methylene chloride	84.93198	[H]C([H])(Cl)Cl	Dichloromethane	YMWUJEATGCHHMB-UHFFFAOYSA-N	methane dichloride				wikipedia	Dichloromethane;	;um-bbd_compid	c0233;	;kegg	D02330	C02271;	;formula	CH2Cl2;	;beilstein	1730800;	;patent	US2979541	US2792435	US3126419;	;metacyc	CPD-681;	;reaxys	1730800;	;cas	75-09-2;	;hmdb	HMDB31548;	;gmelin	1302;	;pmid	8465711	19091298	11884241
chebi:68468				alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-\{alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)\}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc		AMCVHGIDRPBTLG-CLECTXAXSA-N	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	C86H144N4O64	6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-2Manalpha1-3[Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-2Manalpha1-6]Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcNAc	InChI=1S/C86H144N4O64/c1-18-39(105)52(118)58(124)78(131-18)153-72-68(149-80-60(126)54(120)41(107)24(7-91)134-80)45(111)28(11-95)138-85(72)146-65-32(15-99)141-76(37(50(65)116)89-22(5)103)151-70-56(122)43(109)26(9-93)136-83(70)130-17-34-47(113)67(62(128)82(143-34)145-64-31(14-98)140-75(36(49(64)115)88-21(4)102)144-63-30(13-97)133-74(129)35(48(63)114)87-20(3)101)148-84-71(57(123)44(110)27(10-94)137-84)152-77-38(90-23(6)104)51(117)66(33(16-100)142-77)147-86-73(154-79-59(125)53(119)40(106)19(2)132-79)69(46(112)29(12-96)139-86)150-81-61(127)55(121)42(108)25(8-92)135-81/h18-19,24-86,91-100,105-129H,7-17H2,1-6H3,(H,87,101)(H,88,102)(H,89,103)(H,90,104)/t18-,19-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,51+,52+,53+,54-,55-,56-,57-,58-,59-,60+,61+,62-,63+,64+,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,75-,76-,77-,78-,79-,80+,81+,82-,83-,84+,85-,86-/m0/s1	2258.05200	alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine				pmid	19443021;	;formula	C86H144N4O64
chebi:58457				N(1)-(5-phospho-D-ribosyl)glycinamide(1-)		[NH3+]CC(=O)NC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O	InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-1/t3-,5-,6-,7?/m1/s1	285.16840	N-(ammonioacetyl)-5-O-phosphonato-D-ribofuranosylamine	OBQMLSFOUZUIOB-HJZCUYRDSA-M	C7H14N2O8P				formula	C7H14N2O8P
chebi:121243				N-[2,5-diethoxy-4-(4-morpholinyl)phenyl]-4-[(3,5-dimethyl-4-isoxazolyl)methoxy]-3-methoxybenzamide		CUYSQSQFXBRMKT-UHFFFAOYSA-N	CCOC1=CC(=C(C=C1N2CCOCC2)OCC)NC(=O)C3=CC(=C(C=C3)OCC4=C(ON=C4C)C)OC	525.594	C28H35N3O7	InChI=1S/C28H35N3O7/c1-6-35-25-16-23(31-10-12-34-13-11-31)26(36-7-2)15-22(25)29-28(32)20-8-9-24(27(14-20)33-5)37-17-21-18(3)30-38-19(21)4/h8-9,14-16H,6-7,10-13,17H2,1-5H3,(H,29,32)		chebi:22702		lincs	LSM-32686;	;formula	C28H35N3O7
chebi:57385				myristoyl-CoA(4-)		myristoyl-CoA tetraanioni	3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(tetradecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)	myristoyl-coenzyme tetraanion	C35H58N7O17P3S	tetradecanoyl-CoA	DUAFKXOFBZQTQE-QSGBVPJFSA-J	InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/t24-,28-,29-,30+,34-/m1/s1	tetradecanoyl-coenzyme A tetraanion	CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	tetradecanoyl-CoA tetraanion	973.85800		chebi:83139	chebi:77332		formula	C35H58N7O17P3S
chebi:109187				2-(2-fluorophenyl)-5-phenyl-4-thieno[2,3-d][1,3]oxazinone		InChI=1S/C18H10FNO2S/c19-14-9-5-4-8-12(14)16-20-17-15(18(21)22-16)13(10-23-17)11-6-2-1-3-7-11/h1-10H	323.343	C18H10FNO2S	C1=CC=C(C=C1)C2=CSC3=C2C(=O)OC(=N3)C4=CC=CC=C4F	BNUXVRXTVBPVAC-UHFFFAOYSA-N				lincs	LSM-20584;	;formula	C18H10FNO2S
chebi:74669				1,2-dioleoyl-sn-glycero-3-phosphocholine		SNKAWJBJQDLSFF-NVKMUCNASA-N	Dioleoyl phosphatidylcholine	1-(9Z)-octadecenoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphocholine	Dioleoyl lecithin	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	786.11340	1,2-di-(9Z)-octadecenoyl-sn-glycero-3-phosphocholine	PC(18:1(9Z)/18:1(9Z))	1-C18:1(omega-9)-2-C18:1(omega-9)-phosphatidylcholine	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC	InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1	1,2-dioleoyl-L-alpha-lecithin	PC(18:1/18:1)	C44H84NO8P	(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate	(R-(Z,Z))-(7-Oleoyl-4-oxido-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-enyl)trimethylammonium 4-oxide		chebi:64433		cas	4235-95-4;	;pdbechem	PCW;	;reaxys	3898070;	;formula	C44H84NO8P;	;lipid_maps_instance	LMGP01010890
chebi:97108				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		InChI=1S/C29H32N2O7S/c1-36-21-8-5-9-23(15-21)39(34,35)31-20-10-11-26-24(14-20)25-16-22(37-27(18-32)29(25)38-26)17-28(33)30-13-12-19-6-3-2-4-7-19/h2-11,14-15,22,25,27,29,31-32H,12-13,16-18H2,1H3,(H,30,33)/t22-,25+,27-,29-/m0/s1	552.641	AJAMEWYBAUQISK-ZVYONWCNSA-N	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCCC5=CC=CC=C5	C29H32N2O7S		chebi:35358		lincs	LSM-8487;	;formula	C29H32N2O7S
chebi:62225				S-sulfo-L-cysteinate(1-)		(2R)-2-ammonio-3-(sulfonatosulfanyl)propanoate	S-sulfo-L-cysteine(1-)	InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1	S-sulfo-L-cysteine	NOKPBJYHPHHWAN-REOHCLBHSA-M	S-sulfo-L-cysteinate	C3H6NO5S2	(2R)-2-azaniumyl-3-(sulfonatosulfanyl)propanoate	200.21300	[NH3+][C@@H](CSS([O-])(=O)=O)C([O-])=O	cytosine S-sulfate	S-sulfo-L-cysteinate anion		chebi:33558		metacyc	SULFO-CYSTEINE;	;formula	C3H6NO5S2
chebi:32060				propagermanium		2-carboxyethylgermasesquioxane	339.35940	OC(=O)CC[Ge](=O)O[Ge](=O)CCC(O)=O	InChI=1S/C6H10Ge2O7/c9-5(10)1-3-7(13)15-8(14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)	Propagermanium	C6H10Ge2O7	carboxyethylgermanium sesquioxide	XEABSBMNTNXEJM-UHFFFAOYSA-N	3,3'-(1,3-dioxo-1,3-digermoxanediyl)dipropionic acid	Proxigermanium	3,3'-(1,3-dioxodigermoxane-1,3-diyl)dipropanoic acid				cas	12758-40-6;	;beilstein	4141883;	;kegg	C13086;	;formula	C6H10Ge2O7
chebi:100862				(2R,3R,4R)-1-(4,5-dimethyl-2-thiazolyl)-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		C16H17N3OS	299.392	InChI=1S/C16H17N3OS/c1-10-11(2)21-16(18-10)19-13(8-17)15(14(19)9-20)12-6-4-3-5-7-12/h3-7,13-15,20H,9H2,1-2H3/t13-,14-,15+/m0/s1	AVGQIEGBBUBHIP-SOUVJXGZSA-N	CC1=C(SC(=N1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=CC=C3)CO)C				lincs	LSM-12236;	;formula	C16H17N3OS
chebi:97205				3-chloro-N-[(2R,3R)-4-[(4-fluorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide		C22H30ClFN2O6S2	537.068	KNLROJRONDBMAV-JLHGSKIFSA-N	InChI=1S/C22H30ClFN2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-7-5-6-18(23)12-21)22(32-4)14-25(3)33(28,29)20-10-8-19(24)9-11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17+,22+/m1/s1	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC		chebi:35358		lincs	LSM-8584;	;formula	C22H30ClFN2O6S2
chebi:19938				3-(S-L-cysteinyl)-L-aspartic acid		(2S,3S)-2-amino-3-[(R)-2-amino-2-carboxyethyl]thio-butanedioic acid	3-(S-L-cysteinyl)-L-aspartic acid	3-carboxy-L-lanthionine	(2S,3S,6R)-2,6-diamino-3-carboxy-4-thiaheptanedioic acid		chebi:27532		
chebi:2571				aliphatic alcohol		HOR	an aliphatic alcohol	Aliphatic alcohol	aliphatic alcohols	17.007		chebi:30879		kegg	C02525;	;formula	HOR
chebi:67636				(-)-(7R,7'R,7''S,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5',5''-hexamethoxy-7,9':7',9-diepoxy-4,8''-oxy-8,8'-sesquineolignan-7'',9''-diol		InChI=1S/C33H40O13/c1-38-21-8-7-18(32(43-6)29(21)37)27(35)26(13-34)46-33-24(41-4)11-17(12-25(33)42-5)31-20-15-44-30(19(20)14-45-31)16-9-22(39-2)28(36)23(10-16)40-3/h7-12,19-20,26-27,30-31,34-37H,13-15H2,1-6H3/t19-,20-,26+,27+,30+,31+/m1/s1	COc1ccc([C@H](O)[C@H](CO)Oc2c(OC)cc(cc2OC)[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O)c(OC)c2)c(OC)c1O	C33H40O13	(1S,2S)-1-(3-hydroxy-2,4-dimethoxyphenyl)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol	JLMIRNDPAYCMDI-YTMKAKFGSA-N	644.66290		chebi:15734	chebi:35681	chebi:51681		pmid	21469695;	;formula	C33H40O13
chebi:68435				alpha-D-GalpNAc-(1->4)-[alpha-D-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc		2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	732.68210	GalNAca1-4(Fuca1-2)Galb1-4GlcNAcb	N-acetyl-alpha-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	InChI=1S/C28H48N2O20/c1-7-15(36)19(40)20(41)27(44-7)50-24-21(42)23(48-26-14(30-9(3)35)17(38)16(37)10(4-31)46-26)12(6-33)47-28(24)49-22-11(5-32)45-25(43)13(18(22)39)29-8(2)34/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20-,21-,22+,23-,24+,25+,26+,27-,28-/m0/s1	CAORXBKGDBVZIL-AYCJKDCZSA-N	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	C28H48N2O20	alpha-D-GalNAc-(1->4)-[alpha-D-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	GalNAcalpha1-4(Fucalpha1-2)Galbeta1-4GlcNAcbeta				pmid	19443021	25568069;	;formula	C28H48N2O20
chebi:27684		chebi:8101	chebi:26000		phenylmercury acetate		336.73792	Phenylmercury acetate	acetato(phenyl)mercury	InChI=1S/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1	CC(=O)O[Hg]c1ccccc1	phenyl mercuric acetate	phenylmercury(II) acetate	C8H8HgO2	XEBWQGVWTUSTLN-UHFFFAOYSA-M	phenylmercuric acetate				beilstein	3662930;	;kegg	C11151	D05464;	;formula	C8H8HgO2;	;gmelin	83357;	;um-bbd_compid	c0093;	;cas	62-38-4
chebi:32805		chebi:10482	chebi:23308		cis-aconitic acid		InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-	C6H6O6	cis-1-propene-1,2,3-tricarboxylic acid	(Z)-1-propene-1,2,3-tricarboxylic acid	OC(=O)C\\C(=C\\C(O)=O)C(O)=O	cis-Aconitic acid	GTZCVFVGUGFEME-IWQZZHSRSA-N	(1Z)-prop-1-ene-1,2,3-tricarboxylic acid	174.10824		chebi:22211		beilstein	1725829;	;kegg	C00417;	;hmdb	HMDB00072;	;formula	C6H6O6;	;cas	585-84-2;	;reaxys	1725829;	;knapsack	C00001177;	;metacyc	CIS-ACONITATE
chebi:17748		chebi:45917	chebi:45782	chebi:15244	chebi:45834	chebi:9579	chebi:19273		thymidine		2'-deoxy-5-methyluridine	dThd	5-methyl-2'-deoxyuridine	Thymidine	2'-thymidine	C10H14N2O5	2'-deoxythymidine	InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1	1-(2-deoxy-beta-D-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione	Deoxythymidine	T	THYMIDINE	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	thymine 2'-deoxyriboside	242.22860	thymidine	IQFYYKKMVGJFEH-XLPZGREQSA-N		chebi:19255		wikipedia	Thymidine;	;pdbechem	THM;	;kegg	C00214;	;formula	C10H14N2O5;	;cas	50-89-5;	;metacyc	THYMIDINE;	;knapsack	C00019698;	;reaxys	89285;	;beilstein	89285;	;hmdb	HMDB00273;	;gmelin	282610;	;drugbank	DB04485;	;pmid	22770225	2559771
chebi:17104		chebi:2201	chebi:20732	chebi:12220		6-hydroxyprotopine		QRZCXUNTBXMAPR-UHFFFAOYSA-N	369.36800	6-hydroxy-7-methyl-2,3:9,10-bis[methylenebis(oxy)]-7,13a-secoberbin-13a-one	InChI=1S/C20H19NO6/c1-21-8-14-11(2-3-16-20(14)27-10-24-16)4-15(22)13-7-18-17(25-9-26-18)5-12(13)6-19(21)23/h2-3,5,7,19,23H,4,6,8-10H2,1H3	8-hydroxy-7-methyl-6,8,9,16-tetrahydrobis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-15(7H)-one	10-hydroxyprotopine	6-Hydroxyprotopine	C20H19NO6	CN1Cc2c(CC(=O)c3cc4OCOc4cc3CC1O)ccc1OCOc21	6-hydroxyprotopine		chebi:73080		kegg	C05190;	;formula	C20H19NO6
chebi:83010				(6S)-6-methyloctan-1-ol		(6S)-6-methyloctan-1-ol	CC[C@H](C)CCCCCO	144.25450	WWRGKAMABZHMCN-VIFPVBQESA-N	C9H20O	InChI=1S/C9H20O/c1-3-9(2)7-5-4-6-8-10/h9-10H,3-8H2,1-2H3/t9-/m0/s1		chebi:50584	chebi:15734		reaxys	5725846;	;formula	C9H20O;	;pmid	16462083
chebi:40173				2-amino-3-(cystein-S-yl)isoxazolidin-5-ylacetic acid		2-AMINO-3-(CYSTEIN-S-YL)-ISOXAZOLIDIN-5-YL-ACETIC ACID	YLODKYYPRFTBNK-KCDKBNATSA-N	C8H15N3O5S	S-{(3R,5R)-5-[(S)-amino(carboxy)methyl]isoxazolidin-3-yl}-L-cysteine	[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])S[C@@]1([H])N([H])O[C@]([H])(C1([H])[H])[C@]([H])(N([H])[H])C(=O)O[H]	InChI=1S/C8H15N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h3-6,11H,1-2,9-10H2,(H,12,13)(H,14,15)/t3-,4+,5+,6-/m0/s1	265.28792				pdbechem	5CS;	;formula	C8H15N3O5S
chebi:119939				3-[3-(2-bromophenyl)-1-hydroxyprop-2-enylidene]-6-methylpyran-2,4-dione		CC1=CC(=O)C(=C(C=CC2=CC=CC=C2Br)O)C(=O)O1	LSUTWVLABJOUSL-UHFFFAOYSA-N	C15H11BrO4	335.150	InChI=1S/C15H11BrO4/c1-9-8-13(18)14(15(19)20-9)12(17)7-6-10-4-2-3-5-11(10)16/h2-8,17H,1H3				lincs	LSM-31382;	;formula	C15H11BrO4
chebi:6962				Molephantin		C19H22O6	InChI=1S/C19H22O6/c1-9(2)18(22)24-14-7-10(3)6-13(20)8-11(4)16(21)17-15(14)12(5)19(23)25-17/h6,8,14-17,21H,1,5,7H2,2-4H3/b10-6+,11-8-/t14-,15+,16-,17-/m0/s1	Molephantin	346.375	LXINRHXYVUTAMQ-UKKSPWLWSA-N	CC(=C)C(=O)O[C@H]1C\\C(C)=C\\C(=O)\\C=C(C)/[C@H](O)[C@H]2OC(=O)C(=C)[C@H]12		chebi:73011		cas	50656-66-1;	;kegg	C09512;	;knapsack	C00003333;	;formula	C19H22O6
chebi:80603				Demethylcitalopram		PTJADDMMFYXMMG-UHFFFAOYSA-N	CNCCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1	C19H19FN2O	InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3	310.36540				cas	62498-67-3;	;kegg	C16608;	;formula	C19H19FN2O
chebi:132408				Cys-Glu thioether		C8H10N2O4S	C(C(*)=O)(N*)CSC(CC(O)=O)C(C(*)=O)N*	230.036				pmid	25778402;	;formula	C8H10N2O4S
chebi:5894				Indeloxazine		MADRVGBADLFHMO-UHFFFAOYSA-N	Indeloxazine	InChI=1S/C14H17NO2/c1-3-11-4-2-6-14(13(11)5-1)17-10-12-9-15-7-8-16-12/h1-4,6,12,15H,5,7-10H2	C14H17NO2	231.291	C(Oc1cccc2C=CCc12)C1CNCCO1		chebi:37910		cas	60929-23-9;	;kegg	C10918	D08077;	;formula	C14H17NO2
chebi:57699				L-histidinol(1+)		L-histidinol	ZQISRDCJNBUVMM-YFKPBYRVSA-O	InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/p+1/t5-/m0/s1	C6H12N3O	(2S)-1-hydroxy-3-(1H-imidazol-4-yl)propan-2-aminium	[NH3+][C@H](CO)Cc1c[nH]cn1	L-histidinol cation	142.17900				metacyc	HISTIDINOL;	;formula	C6H12N3O
chebi:27506		chebi:25494	chebi:7503		neoglucobrassicin		478.49606	InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/t12-,14-,15+,16-,17+/m1/s1	Neoglucobrassicin	COn1cc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS(O)(=O)=O)c2ccccc12	1-Methoxy-3-indolylmethyl glucosinolate	1-Methoxy-3-indolylmethylglucosinolate	1-methoxyindol-3-ylmethylglucosinolate	1-S-[2-(1-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose	C17H22N2O10S2	PKKMITFKYRCCOL-CMZRPVNOSA-N	MIMG		chebi:79364		cas	5187-84-8;	;kegg	C08424;	;hmdb	HMDB38384;	;formula	C17H22N2O10S2;	;beilstein	504892;	;reaxys	504892;	;pmid	19567766;	;knapsack	C00000126;	;metacyc	1-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE
chebi:99500				LSM-10879		InChI=1S/C29H35N3O3/c1-21-16-32(22(2)19-33)29(34)27-11-7-6-10-26(27)25-9-5-4-8-24(25)20-35-28(21)18-31(3)17-23-12-14-30-15-13-23/h4-15,21-22,28,33H,16-20H2,1-3H3/t21-,22+,28-/m1/s1	C29H35N3O3	KEOFNYFHDQHRAV-RZIGYZOXSA-N	473.608	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO		chebi:18000		lincs	LSM-10879;	;formula	C29H35N3O3
chebi:24741				hydroxyproline				chebi:24662	chebi:46701		formula	
chebi:88096				N-hexanoylphytosphingosine 1-phosphate(2-)		493.615	(2S,3S,4R)-2-(hexanoylamino)-3,4-dihydroxyoctadecyl phosphate	C(CCCCCCCCCC)CCC[C@H]([C@@H](O)[C@@H](NC(CCCCC)=O)COP([O-])(=O)[O-])O	InChI=1S/C24H50NO7P/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-22(26)24(28)21(20-32-33(29,30)31)25-23(27)19-16-6-4-2/h21-22,24,26,28H,3-20H2,1-2H3,(H,25,27)(H2,29,30,31)/p-2/t21-,22+,24-/m0/s1	UDPBJAJIZZTTJS-ZDXQCDESSA-L	C24H48NO7P	N-hexanoyl-4-hydroxysphinganine 1-phosphate(2-)	N-(hexanoyl)-4-hydroxysphinganine-1-phosphate		chebi:133525	chebi:62643		formula	C24H48NO7P
chebi:86484				methoxyacrylate strobilurin antifungal agent		methoxyacrylate strobilurin antifungal agents		chebi:51702	chebi:25248		formula	
chebi:133144				2-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion		PE(0:0/18:0)	GPE(0:0/18:0)	phosphatidylethanolamine zwitterion (18:0)	lysophosphatidylethanolamine zwitterion (0:0/18:0)	PE(18:0)	P(OC[C@@H](CO)OC(CCCCCCCCCCCCCCCCC)=O)(=O)(OCC[NH3+])[O-]	2-stearoyl-sn-glycero-3-phosphoethanolamine zwitterion	2-stearoyl-GPE	481.604	2-stearoyl-GPE (18:0)	KIHAGWUUUHJRMS-JOCHJYFZSA-N	InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1	lysophosphatidylethanolamine zwitterion (18:0)	GPE(18:0)	phosphatidylethanolamine zwitterion (0:0/18:0)	2-azaniumylethyl (2R)-3-hydroxy-2-(octadecanoyloxy)propyl phosphate	C23H48NO7P		chebi:65213	chebi:72387		formula	C23H48NO7P
chebi:67604				Eupolauridine N-oxide		InChI=1S/C14H8N2O/c17-16-8-6-9-5-7-15-13-10-3-1-2-4-11(10)14(16)12(9)13/h1-8H	220.22610	[O-][n+]1ccc2ccnc3-c4ccccc4-c1c23	OEFOMVQWNBXRQW-UHFFFAOYSA-N	Indeno[1,2,3-ij][2,7]naphthyridine 1-oxide	C14H8N2O				pmid	21504145;	;formula	C14H8N2O
chebi:131796				(S)-SKF 38393		C16H17NO2	255.312	JUDKOGFHZYMDMF-AWEZNQCLSA-N	C1CNC[C@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3	InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2/t14-/m0/s1	(S)-SKF-38393	(1S)-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol		chebi:131801		reaxys	5287503;	;formula	C16H17NO2
chebi:93763				LSM-4270		ZDZOTLJHXYCWBA-UHFFFAOYSA-N	807.881	C43H53NO14	InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O				lincs	LSM-4270;	;formula	C43H53NO14
chebi:82264				Trifenmorph		329.43480	ZJMLMBICUVVJDX-UHFFFAOYSA-N	4-Tritylmorpholine	C1CN(CCO1)C(c1ccccc1)(c1ccccc1)c1ccccc1	C23H23NO	InChI=1S/C23H23NO/c1-4-10-20(11-5-1)23(21-12-6-2-7-13-21,22-14-8-3-9-15-22)24-16-18-25-19-17-24/h1-15H,16-19H2				cas	1420-06-0;	;kegg	C19144;	;formula	C23H23NO
chebi:32743				L-selenocysteinate(2-)		InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m0/s1	(2R)-2-amino-3-selenidopropanoate	L-selenocysteinate(2-)	ZKZBPNGNEQAJSX-REOHCLBHSA-L	L-selenocysteine dianion	166.03734	N[C@@H](C[Se-])C([O-])=O	L-selenocysteinate	C3H5NO2Se		chebi:32753		beilstein	5921924;	;formula	C3H5NO2Se
chebi:75907				realgar		sandaracha	ruby of arsenic	red orpiment	As4S4	ruby sulphur	ruby sulfur	risigallum	red arsenic	eolite	risigallo	realgarite				cas	12044-30-3;	;wikipedia	Realgar;	;reaxys	16502233;	;formula	As4S4
chebi:77506		chebi:64501		1-pentadecene		Pentadecene	CCCCCCCCCCCCCC=C	C15H30	1-pentadecene	PJLHTVIBELQURV-UHFFFAOYSA-N	210.39870	InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3H,1,4-15H2,2H3	pentadec-1-ene		chebi:32878		hmdb	HMDB31082;	;formula	C15H30;	;cas	13360-61-7;	;reaxys	1751011;	;pmid	21549820	17736498	16417979;	;metacyc	CPD-14227
chebi:4370				Dehydrosafynol		198.218	Dehydrosafynol	C\\C=C\\C#CC#CC#CC#C[C@@H](O)CO	CZFQZIRMRQWYEB-YWVDXFKGSA-N	InChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,13-15H,12H2,1H3/b3-2+/t13-/m1/s1	C13H10O2		chebi:17135		cas	1540-85-8;	;kegg	C08447;	;knapsack	C00001281;	;formula	C13H10O2
chebi:124176				N-[[(2R,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO	508.633	InChI=1S/C24H36N4O6S/c1-15-12-28(16(2)14-29)23(30)11-19-10-20(26(5)6)8-9-21(19)33-22(15)13-27(7)35(31,32)24-17(3)25-34-18(24)4/h8-10,15-16,22,29H,11-14H2,1-7H3/t15-,16-,22-/m0/s1	VPKXPFIHFFRAMM-WCJKSRRJSA-N	C24H36N4O6S		chebi:23665		lincs	LSM-35618;	;formula	C24H36N4O6S
chebi:83895				[4)-beta-D-ManpNAcA-(1->4)-alpha-L-Fucp3,NAc2-(1->3)-beta-D-FucpNAc-(1->]n		(C26H39N3O15)n	[4)-beta-D-ManNAcA-(1->4)-alpha-L-FucNAc(3OAc)-(1->3)-beta-D-FucNAc-(1->]n	[4)-beta-D-ManNAcA-(1->4)-alpha-L-Fuc3,NAc2-(1->3)-beta-D-FucNAc-(1->]n				pmid	25245803;	;formula	(C26H39N3O15)n
chebi:269574				abamine		InChI=1S/C21H24FNO4/c1-25-19-11-8-16(13-20(19)26-2)5-4-12-23(15-21(24)27-3)14-17-6-9-18(22)10-7-17/h4-11,13H,12,14-15H2,1-3H3/b5-4+	[[(E)-3-(3,4-Dimethoxy-phenyl)-allyl]-(4-fluoro-benzyl)-amino]-acetic acid methyl ester	methyl {[(2E)-3-(3,4-dimethoxyphenyl)prop-2-en-1-yl](4-fluorobenzyl)amino}acetate	COC(=O)CN(C\\C=C\\c1ccc(OC)c(OC)c1)Cc1ccc(F)cc1	373.41800	MLDWSQWMXACHHN-SNAWJCMRSA-N	C21H24FNO4	methyl N-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-en-1-yl]-N-(4-fluorobenzyl)glycinate		chebi:25248	chebi:46874		pmid	15149639	15247398	21877731;	;formula	C21H24FNO4;	;reaxys	9794231
chebi:115673				7-(1-azepanyl)-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine		InChI=1S/C21H26N4O/c1-15-14-19(24-12-8-4-5-9-13-24)25-21(22-15)20(16(2)23-25)17-10-6-7-11-18(17)26-3/h6-7,10-11,14H,4-5,8-9,12-13H2,1-3H3	C21H26N4O	350.458	CC1=NC2=C(C(=NN2C(=C1)N3CCCCCC3)C)C4=CC=CC=C4OC	IXHRPSIJGXCIOH-UHFFFAOYSA-N				lincs	LSM-27130;	;formula	C21H26N4O
chebi:128343				(1R)-1-(hydroxymethyl)-7-methoxy-2-methylsulfonyl-N-phenyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)C(=O)NC5=CC=CC=C5)S(=O)(=O)C)CO	498.597	CBZCTQSELMVVHX-NRFANRHFSA-N	InChI=1S/C25H30N4O5S/c1-34-18-8-9-19-20(14-18)27-23-21(15-30)29(35(2,32)33)16-25(22(19)23)10-12-28(13-11-25)24(31)26-17-6-4-3-5-7-17/h3-9,14,21,27,30H,10-13,15-16H2,1-2H3,(H,26,31)/t21-/m0/s1	C25H30N4O5S				lincs	LSM-39898;	;formula	C25H30N4O5S
chebi:76698				C16 phytosphingosine		(2S,3S,4R)-2-aminohexadecane-1,3,4-triol	OCHZTELGZBWSJD-XHSDSOJGSA-N	InChI=1S/C16H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15(19)16(20)14(17)13-18/h14-16,18-20H,2-13,17H2,1H3/t14-,15+,16-/m0/s1	C16H35NO3	CCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO	hexadecaphytosphingosine	(4R)-hydroxyhexadecasphinganine	289.45400				reaxys	4230858;	;formula	C16H35NO3
chebi:104001				1-[2-[(2,5-dichlorophenyl)thio]-4-fluorophenyl]-N,N-dimethylmethanamine		UNAWHUIPJQHFOG-UHFFFAOYSA-N	InChI=1S/C15H14Cl2FNS/c1-19(2)9-10-3-5-12(18)8-14(10)20-15-7-11(16)4-6-13(15)17/h3-8H,9H2,1-2H3	330.249	C15H14Cl2FNS	CN(C)CC1=C(C=C(C=C1)F)SC2=C(C=CC(=C2)Cl)Cl		chebi:35683		lincs	LSM-15355;	;formula	C15H14Cl2FNS
chebi:130911				1-[(1S)-1'-[1,3-benzodioxol-5-yl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		CC(=O)N1CC2(CCN(CC2)C(=O)C3=CC4=C(C=C3)OCO4)C5=C([C@H]1CO)NC6=C5C=CC(=C6)OC	C27H29N3O6	491.537	InChI=1S/C27H29N3O6/c1-16(32)30-14-27(24-19-5-4-18(34-2)12-20(19)28-25(24)21(30)13-31)7-9-29(10-8-27)26(33)17-3-6-22-23(11-17)36-15-35-22/h3-6,11-12,21,28,31H,7-10,13-15H2,1-2H3/t21-/m1/s1	CNXBXNFKSPAOAI-OAQYLSRUSA-N				lincs	LSM-42459;	;formula	C27H29N3O6
chebi:78102				1-tetradecyl-sn-glycero-3-phosphocholine		453.59340	CCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C	MBRLTZVQXZDRBC-JOCHJYFZSA-N	(2R)-2-hydroxy-3-(tetradecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(O-14:0/0:0)	1-O-tetradecyl-sn-glycero-3-phosphocholine	C22H48NO6P	InChI=1S/C22H48NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-27-20-22(24)21-29-30(25,26)28-19-17-23(2,3)4/h22,24H,5-21H2,1-4H3/t22-/m1/s1		chebi:30909		pmid	10504265;	;reaxys	5884832;	;formula	C22H48NO6P;	;lipid_maps_instance	LMGP01060007
chebi:115227				N-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		IPCOCSCQFWJAQB-QEEYODRMSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C	InChI=1S/C22H33N3O6/c1-14-10-25(16(3)26)15(2)12-31-19-8-7-17(23-21(27)13-29-5)9-18(19)22(28)24(4)11-20(14)30-6/h7-9,14-15,20H,10-13H2,1-6H3,(H,23,27)/t14-,15+,20-/m1/s1	C22H33N3O6	435.515		chebi:24995		lincs	LSM-26685;	;formula	C22H33N3O6
chebi:85239				4-hydroxy-3-methylbenzoic acid		4-hydroxy-3-methylbenzoic acid	Cc1cc(ccc1O)C(O)=O	C8H8O3	4,3-Cresotic acid	152.14730	LTFHNKUKQYVHDX-UHFFFAOYSA-N	InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)	4-Hydroxy-m-toluic acid		chebi:25389		cas	499-76-3;	;hmdb	HMDB04815;	;pmid	24714970	23736872;	;formula	C8H8O3;	;reaxys	2082472
chebi:113911				1-[[(2S,3S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		523.625	InChI=1S/C28H37N5O5/c1-19-16-33(20(2)18-34)27(35)24-14-21(8-7-13-31(3)4)15-29-26(24)38-25(19)17-32(5)28(36)30-22-9-11-23(37-6)12-10-22/h9-12,14-15,19-20,25,34H,13,16-18H2,1-6H3,(H,30,36)/t19-,20-,25+/m0/s1	C28H37N5O5	HTMGNWWTKIFEMM-ZYLNGJIFSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO				lincs	LSM-25343;	;formula	C28H37N5O5
chebi:91957				LSM-1903		CN1[C@H]2CC3CC1C(C2O3)O	MEGPURSNXMUDAE-LTHVNZCTSA-N	155.195	C8H13NO2	InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/t4?,5?,6-,7?,8?/m0/s1		chebi:38105		lincs	LSM-1903;	;formula	C8H13NO2
chebi:111036				1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CNC	570.678	C30H42N4O7	InChI=1S/C30H42N4O7/c1-19-16-34(20(2)17-35)29(36)24-13-22(32-30(37)33-23-9-11-26-27(14-23)40-18-39-26)8-10-25(24)41-21(3)7-5-6-12-38-28(19)15-31-4/h8-11,13-14,19-21,28,31,35H,5-7,12,15-18H2,1-4H3,(H2,32,33,37)/t19-,20-,21+,28+/m1/s1	DZFCVSNNMFSZPA-MCWPVZSCSA-N		chebi:24995		lincs	LSM-22479;	;formula	C30H42N4O7
chebi:36123				cyclitol carboxylic acid		cyclitol carboxylic acids		chebi:35868	chebi:25384		formula	
chebi:64167				alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp		Mannotriose	alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-alpha-D-mannose	InChI=1S/C18H32O16/c19-1-4-8(23)11(26)15(16(29)30-4)34-18-13(28)14(9(24)6(3-21)32-18)33-17-12(27)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1	OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O	LHAOFBCHXGZGOR-NAVBLJQLSA-N	alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose	504.43710	C18H32O16	Manalpha1->3Manalpha1->2Manalpha	alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man		chebi:61306		cas	6817-81-8;	;pmid	22326546;	;formula	C18H32O16;	;reaxys	5660027
chebi:110620				1-[(5S,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C24H38N4O6/c1-15(2)25-24(31)26-18-8-9-19-20(10-18)34-13-17(4)28(22(29)14-32-6)11-16(3)21(33-7)12-27(5)23(19)30/h8-10,15-17,21H,11-14H2,1-7H3,(H2,25,26,31)/t16-,17-,21-/m1/s1	C24H38N4O6	478.583	HLZNZOORYNMGAS-CBGDNZLLSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC		chebi:24995		lincs	LSM-22065;	;formula	C24H38N4O6
chebi:70478				citronellol acetate		C12H22O2	198.30190	JOZKFWLRHCDGJA-UHFFFAOYSA-N	3,7-Dimethyl-6-octen-1-yl acetate	beta-citronellyl acetate	InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3	beta-citronellol acetate	CC(CCOC(C)=O)CCC=C(C)C		chebi:47622		kegg	C12298;	;hmdb	HMDB34160;	;formula	C12H22O2;	;lipid_maps_instance	LMPR0102010015;	;cas	150-84-5;	;pmid	20964319;	;knapsack	C00035564;	;reaxys	1723886
chebi:133760				aurasperone A		Aurasperone	Aurosperone A	570.544	C32H26O10	O1C2=C(C3=C(OC)C=4C(C=C3OC)=CC=5OC(=CC(=O)C5C4O)C)C6=C(C(O)=C2C(=O)C=C1C)C(OC)=CC(OC)=C6	QAHRSPAZSGMZMT-UHFFFAOYSA-N	InChI=1S/C32H26O10/c1-13-7-18(33)26-22(41-13)10-15-9-20(38-4)28(31(40-6)23(15)29(26)35)25-17-11-16(37-3)12-21(39-5)24(17)30(36)27-19(34)8-14(2)42-32(25)27/h7-12,35-36H,1-6H3		chebi:35618	chebi:3992	chebi:76224		hmdb	HMDB33929;	;formula	C32H26O10;	;cas	15085-74-2;	;reaxys	1445869;	;knapsack	C00034441;	;pubchem	3084216
chebi:117672				N-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		IJPCFLZWEMVLEC-FBIDWWCOSA-N	C33H49N3O6S	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CC4	InChI=1S/C33H49N3O6S/c1-23-9-14-29(15-10-23)43(39,40)34-28-13-16-31-30(18-28)33(38)36(25(3)22-37)19-24(2)32(21-35(5)20-27-11-12-27)41-17-7-6-8-26(4)42-31/h9-10,13-16,18,24-27,32,34,37H,6-8,11-12,17,19-22H2,1-5H3/t24-,25+,26-,32-/m0/s1	615.826		chebi:24995		lincs	LSM-29121;	;formula	C33H49N3O6S
chebi:110993				N-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		581.810	C30H51N3O6S	MOSVBDAIGOGSPE-CAFXQFFASA-N	InChI=1S/C30H51N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h14-15,17,22-25,29,31,34H,6-13,16,18-21H2,1-5H3/t22-,23+,24+,29-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3		chebi:24995		lincs	LSM-22437;	;formula	C30H51N3O6S
chebi:114939				2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio]-N-(5-methyl-3-isoxazolyl)acetamide		400.844	InChI=1S/C17H13ClN6O2S/c1-10-8-13(23-26-10)19-15(25)9-27-16-7-6-14-20-21-17(24(14)22-16)11-2-4-12(18)5-3-11/h2-8H,9H2,1H3,(H,19,23,25)	C17H13ClN6O2S	DGQUBZJYXZYPCN-UHFFFAOYSA-N	CC1=CC(=NO1)NC(=O)CSC2=NN3C(=NN=C3C4=CC=C(C=C4)Cl)C=C2				lincs	LSM-26402;	;formula	C17H13ClN6O2S
chebi:126875				[(1S)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-cyclopropylmethanone		465.973	CZCWAHPUBYSOTP-JOCHJYFZSA-N	InChI=1S/C26H28ClN3O3/c1-33-18-8-9-19-21(10-18)28-24-22(12-31)29(11-17-4-2-3-5-20(17)27)13-26(23(19)24)14-30(15-26)25(32)16-6-7-16/h2-5,8-10,16,22,28,31H,6-7,11-15H2,1H3/t22-/m1/s1	C26H28ClN3O3	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)C(=O)C5CC5)CC6=CC=CC=C6Cl)CO				lincs	LSM-38438;	;formula	C26H28ClN3O3
chebi:31515		chebi:464745		domperidone		C22H24ClN5O2	InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)	5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-benzoimidazol-1-yl)-propyl]-piperidin-4-yl}-1,3-dihydro-benzoimidazol-2-one	5-chloro-1-(1-(3-(2-oxo-1-benzimidazolinyl)propyl)-4-piperidyl)-2-benzimidazolinone	425.91100	1-(3-(4-(5-chloro-2-oxo-2,3-dihydrobenzo[d]imidazol-1-yl)piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2(3H)-one	5-chloro-1-(1-(3-(2-oxo-2,3-dihydrobenzo[d]imidazol-1-yl)propyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one	domperidone	domperidonum	Clc1ccc2n(C3CCN(CCCn4c5ccccc5[nH]c4=O)CC3)c(=O)[nH]c2c1	domperidona	FGXWKSZFVQUSTL-UHFFFAOYSA-N	5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one				cas	57808-66-9;	;lincs	LSM-2850;	;kegg	D01745;	;formula	425.91100	C22H24ClN5O2;	;drugbank	DB01184;	;beilstein	903774;	;patent	DE2632870	US4066772
chebi:16975		chebi:11227	chebi:590	chebi:18993		1-acyl-sn-glycerol 3-phosphate		O[C@H](COC([*])=O)COP(O)(O)=O	2-Lysophosphatidate	1-acyl-sn-glycerol 3-phosphates	199.07590	lysophosphatidic acid	Lysophosphatidate	C4H8O7PR	Lysophosphatidic acid	1-Acyl-sn-glycerol 3-phosphate		chebi:17088	chebi:76629		kegg	C00681;	;pmid	21376640;	;formula	C4H8O7PR
chebi:114181				7-methoxy-5-methyl-2-phenyl-1-benzopyran-4-one		InChI=1S/C17H14O3/c1-11-8-13(19-2)9-16-17(11)14(18)10-15(20-16)12-6-4-3-5-7-12/h3-10H,1-2H3	CC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC=CC=C3)OC	JETSDIPTVSZMLI-UHFFFAOYSA-N	C17H14O3	266.292		chebi:25698		lincs	LSM-25620;	;formula	C17H14O3
chebi:94979				8-chloro-4-(3-chloro-4-fluoroanilino)-6-(1H-imidazol-5-ylmethylamino)-3-quinolinecarbonitrile		C1=CC(=C(C=C1NC2=C(C=NC3=C(C=C(C=C32)NCC4=CN=CN4)Cl)C#N)Cl)F	InChI=1S/C20H13Cl2FN6/c21-16-4-12(1-2-18(16)23)29-19-11(6-24)7-27-20-15(19)3-13(5-17(20)22)26-9-14-8-25-10-28-14/h1-5,7-8,10,26H,9H2,(H,25,28)(H,27,29)	427.262	ONXROKMQGCSOMG-UHFFFAOYSA-N	C20H13Cl2FN6				lincs	LSM-6200;	;formula	C20H13Cl2FN6
chebi:128648				1-(4-fluorophenyl)-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	640.745	C37H41FN4O5	ZNTPGUKYHQEGJK-XLCATFGMSA-N	InChI=1S/C37H41FN4O5/c1-25-21-42(26(2)24-43)36(44)20-28-19-31(40-37(45)39-30-13-11-29(38)12-14-30)15-18-34(28)47-35(25)23-41(3)22-27-9-16-33(17-10-27)46-32-7-5-4-6-8-32/h4-19,25-26,35,43H,20-24H2,1-3H3,(H2,39,40,45)/t25-,26+,35+/m0/s1		chebi:35618		lincs	LSM-40202;	;formula	C37H41FN4O5
chebi:73763				2-[3-carboxylato-3-(dimethylammonio)propyl]-L-histidine dizwitterion		InChI=1S/C12H20N4O4/c1-16(2)9(12(19)20)3-4-10-14-6-7(15-10)5-8(13)11(17)18/h6,8-9H,3-5,13H2,1-2H3,(H,14,15)(H,17,18)(H,19,20)/t8-,9?/m0/s1	4-{5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl}-2-(dimethylazaniumyl)butanoate	C[NH+](C)C(CCc1ncc(C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=O	GFBGZDGVFNNXRE-IENPIDJESA-N	C12H20N4O4	284.31160				formula	C12H20N4O4
chebi:64417				violaceol II		violaceol-II	C14H14O5	SXPZFHCIUAADLD-UHFFFAOYSA-N	262.25800	InChI=1S/C14H14O5/c1-7-4-10(16)14(11(17)5-7)19-12-6-8(2)3-9(15)13(12)18/h3-6,15-18H,1-2H3	violacerol-II	3-(2,6-dihydroxy-4-methylphenoxy)-5-methylbenzene-1,2-diol	Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1		chebi:35618		pmid	21658102	12843584	19245260	21072776;	;formula	C14H14O5;	;reaxys	5579415
chebi:104150				6-(1-azepanyl)phenanthridine		276.376	C1CCCN(CC1)C2=NC3=CC=CC=C3C4=CC=CC=C42	C19H20N2	KWRPLALZCYOWQM-UHFFFAOYSA-N	InChI=1S/C19H20N2/c1-2-8-14-21(13-7-1)19-17-11-4-3-9-15(17)16-10-5-6-12-18(16)20-19/h3-6,9-12H,1-2,7-8,13-14H2				lincs	LSM-15509;	;formula	C19H20N2
chebi:109865				(2R)-2-[(4R,5R)-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		WFHCWVTWIFSLHF-XJGOYTCSSA-N	InChI=1S/C29H37FN2O5S/c1-21-17-32(22(2)20-33)38(34,35)29-11-9-23(8-10-25-6-4-5-7-26(25)30)16-27(29)37-28(21)19-31(3)18-24-12-14-36-15-13-24/h4-7,9,11,16,21-22,24,28,33H,12-15,17-20H2,1-3H3/t21-,22-,28+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@H]1CN(C)CC4CCOCC4)[C@H](C)CO	544.680	C29H37FN2O5S				lincs	LSM-21293;	;formula	C29H37FN2O5S
chebi:115325				2-chloro-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		HHYKIZYLLRVKIM-GCKMJXCFSA-N	C23H30ClN3O5S	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C	496.021	InChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-20-11-17(26-33(29,30)22-8-6-5-7-19(22)24)9-10-18(20)23(28)27(3)13-21(15)31-4/h5-11,15-16,21,25-26H,12-14H2,1-4H3/t15-,16+,21+/m0/s1		chebi:24995		lincs	LSM-26782;	;formula	C23H30ClN3O5S
chebi:7578				Nitidine		KKMPSGJPCCJYRV-UHFFFAOYSA-N	348.373	C21H18NO4	InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1	COc1cc2c[n+](C)c3c4cc5OCOc5cc4ccc3c2cc1OC	Nitidine				cas	6872-57-7;	;kegg	C09595;	;knapsack	C00001894;	;formula	C21H18NO4
chebi:27110				trifluoroacetate		trifluoroacetic acid, ion(1-)	113.01541	InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1	C2F3O2	[O-]C(=O)C(F)(F)F	DTQVDTLACAAQTR-UHFFFAOYSA-M	CF3CO2 anion	tfa	trifluoroacetate	CF3COO(-)		chebi:35757		cas	14477-72-6;	;um-bbd_compid	c0799;	;gmelin	82342;	;formula	C2F3O2
chebi:117351				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		454.516	CMSFJVGZZAIMOJ-FZIATNMDSA-N	C25H30N2O6	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCCC4=CC=CC=C4	InChI=1S/C25H30N2O6/c1-31-15-24(30)27-17-7-8-21-19(11-17)20-12-18(32-22(14-28)25(20)33-21)13-23(29)26-10-9-16-5-3-2-4-6-16/h2-8,11,18,20,22,25,28H,9-10,12-15H2,1H3,(H,26,29)(H,27,30)/t18-,20-,22+,25+/m0/s1				lincs	LSM-28800;	;formula	C25H30N2O6
chebi:7863				oxymetazoline hydrochloride		6-tert-butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethylphenol hydrochloride	2,6-dimethyl-2-(4-tertiarybutyl-3-hydroxyphenyl)methylimidazoline hydrochloride	oxymetazoline HCl	Afrazine	296.83600	Cl.Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C	C16H25ClN2O	2-(4-t-butyl-2,6-dimethyl-3-hydroxybenzyl)-2-imidazolinium chloride	BEEDODBODQVSIM-UHFFFAOYSA-N	InChI=1S/C16H24N2O.ClH/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14;/h8,19H,6-7,9H2,1-5H3,(H,17,18);1H	Sinex	2-(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl)-4,5-dihydro-1H-imidazol-1-ium chloride	Ocuclear				kegg	D01022;	;hmdb	HMDB15070;	;formula	C16H25ClN2O;	;cas	2315-02-8;	;drugbank	DB00935;	;pmid	23988443	17152641	10501820	23257339	11243242;	;reaxys	5462995
chebi:130845				4-[4-[(6S,7S,8R)-4-(2-cyclopropyl-1-oxoethyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]-N,N-dimethylbenzamide		461.554	InChI=1S/C27H31N3O4/c1-28(2)27(34)21-11-7-19(8-12-21)18-5-9-20(10-6-18)26-22-14-29(24(32)13-17-3-4-17)15-25(33)30(22)23(26)16-31/h5-12,17,22-23,26,31H,3-4,13-16H2,1-2H3/t22-,23+,26+/m1/s1	UXHPJSJBAOCQQE-UMFSSWHCSA-N	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5CC5	C27H31N3O4				lincs	LSM-42394;	;formula	C27H31N3O4
chebi:79510				2-(4-hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one		PJRWXHDCKWSIRU-UHFFFAOYSA-N	4'-Hydroxy-5,6,7-trimethoxyflavone	328.31600	InChI=1S/C18H16O6/c1-21-15-9-14-16(18(23-3)17(15)22-2)12(20)8-13(24-14)10-4-6-11(19)7-5-10/h4-9,19H,1-3H3	COc1cc2oc(cc(=O)c2c(OC)c1OC)-c1ccc(O)cc1	2-(4-hydroxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one	C18H16O6		chebi:27124		cas	6938-18-7;	;kegg	C14986;	;reaxys	1296147;	;formula	C18H16O6
chebi:84627				6-(dimethylamino)-cPuMP		SAPLCLKDPNOYRU-WOUKDFQISA-N	(4aR,6R,7R,7aS)-6-[6-(dimethylamino)-9H-purin-9-yl]-2,7-dihydroxytetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one	N(6),N(6)-dimethyl-cAMP	N(6),N(6)-dimethyladenosine-3',5'-cyclic monophosphate	357.25910	InChI=1S/C12H16N5O6P/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-8(18)9-6(22-12)3-21-24(19,20)23-9/h4-6,8-9,12,18H,3H2,1-2H3,(H,19,20)/t6-,8-,9-,12-/m1/s1	CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O	C12H16N5O6P	6-DMA-cPuMP	N(6),N(6)-dimethyl-3',5'-cyclic AMP		chebi:19834	chebi:18375		reaxys	1046604;	;formula	C12H16N5O6P;	;pmid	24605759
chebi:80486				phlorizin chalcone		Isosalipurposide	C21H22O10	Chalcone 2'-O-glucoside	3,5-dihydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl beta-D-glucopyranoside	OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)\\C=C\\c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	WQCWELFQKXIPCN-JSYAWONVSA-N	434.39340	InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-24,26-29H,9H2/b6-3+/t16-,18-,19+,20-,21-/m1/s1		chebi:23086	chebi:22798		kegg	C16406;	;formula	C21H22O10;	;lipid_maps_instance	LMPK12120250;	;cas	4547-85-7;	;pmid	26028482	25183120;	;knapsack	C00007881;	;reaxys	100179
chebi:67051				phosphopantetheine anion		phosphopantetheine anions	phosphonatopantetheine				formula	
chebi:38276				dimethylborinic acid		InChI=1S/C2H7BO/c1-3(2)4/h4H,1-2H3	CB(C)O	dimethylborinic acid	57.88738	C2H7BO	HWEKVSRZLQDNFL-UHFFFAOYSA-N		chebi:38270		beilstein	1730814;	;formula	C2H7BO
chebi:31320				Bunazosin hydrochloride		C19H27N5O3.HCl	Bunazosin hydrochloride				cas	52712-76-2;	;kegg	D01887;	;formula	C19H27N5O3.HCl
chebi:48608				1,5-dimethylnaphthalene		156.22368	1,5-DMN	1,5-dimethylnaphthalene	InChI=1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3	SDDBCEWUYXVGCQ-UHFFFAOYSA-N	Cc1cccc2c(C)cccc12	C12H12				beilstein	2039843;	;cas	571-61-9;	;formula	C12H12;	;patent	EP1852409
chebi:62943				prostanoid anion		prostanoid anions		chebi:2580	chebi:62937		formula	
chebi:102765				LSM-14111		450.571	InChI=1S/C27H34N2O4/c1-18-14-29(19(2)16-30)27(32)24-11-7-6-10-23(24)22-9-5-4-8-21(22)17-33-25(18)15-28(3)26(31)20-12-13-20/h4-11,18-20,25,30H,12-17H2,1-3H3/t18-,19+,25-/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4CC4)[C@@H](C)CO	C27H34N2O4	GOHLAUSVLSRLLT-HHJKRLRDSA-N				lincs	LSM-14111;	;formula	C27H34N2O4
chebi:73859				1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine		(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexadecyloxy)propyl hexadecanoate	2-aminoethyl (2R)-2,3-bis(hexadecyloxy)propyl hydrogen phosphate	InChI=1S/C37H78NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-41-35-37(36-44-45(39,40)43-34-31-38)42-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,38H2,1-2H3,(H,39,40)/t37-/m1/s1	663.99210	DHPE	UXDBPOWEWOXJCE-DIPNUNPCSA-N	[H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OCCCCCCCCCCCCCCCC	2-Aminoethyl (R)-2,3-bis(hexadecyloxy)propyl hydrogen phosphate	C37H78NO6P		chebi:37814		cas	61423-61-8;	;pmid	9807806;	;formula	C37H78NO6P;	;reaxys	7501065
chebi:91566				(13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol		C18H24O3	288.382	PROQIPRRNZUXQM-YDGSGPMOSA-N	InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18+/m1/s1	C[C@]12CCC3C(C1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O				lincs	LSM-1365;	;formula	C18H24O3
chebi:16997		chebi:14899	chebi:8469		propane-1,2-diol		CC(O)CO	methyl glycol	MeCH(OH)CH2OH	HOCH2CH(OH)Me	InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3	PPD	2-hydroxypropanol	isopropylene glycol	methylethylene glycol	HOCH2CH(OH)CH3	DNIAPMSPPWPWGF-UHFFFAOYSA-N	1,2-dihydroxypropane	1,2-Propanediol	1,2-Propylenglykol	methylethyl glycol	monopropylene glycol	Propane-1,2-diol	C3H8O2	Propylene glycol	propane-1,2-diol	CH3CH(OH)CH2OH	76.09442	alpha-propyleneglycol				wikipedia	Propylene_glycol;	;lincs	LSM-36856;	;kegg	D00078	C00583;	;hmdb	HMDB01881;	;formula	C3H8O2;	;cas	57-55-6;	;drugbank	DB01839;	;pmid	21616561	18845115	15665701	18346395	16078503;	;knapsack	C00007410;	;reaxys	1340498
chebi:68467				2'-O-methylinosine		CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1nc[nH]c2=O	InChI=1S/C11H14N4O5/c1-19-8-7(17)5(2-16)20-11(8)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1	282.25270	HPHXOIULGYVAKW-IOSLPCCCSA-N	2'-O-methylinosine	C11H14N4O5		chebi:24844		reaxys	562424;	;formula	C11H14N4O5;	;pmid	22770225
chebi:49220				(1R,6R)-alpha-himachalene		(4aR,9aR)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene	InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14+/m0/s1	(4aR,9aR)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene	6beta-himachal-4,11-diene	ZJSIKVDEOWWVEH-UONOGXRCSA-N	[H][C@@]12CCC(C)=C[C@@]1([H])C(C)(C)CCCC2=C	C15H24	204.35106		chebi:49217		beilstein	9054101;	;formula	C15H24
chebi:37627				L-glucopyranose		L-glucopyranose	180.15588	OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O	C6H12O6	WQZGKKKJIJFFOK-ZZWDRFIYSA-N	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1		chebi:37661	chebi:37624		beilstein	2206321;	;reaxys	2206321;	;formula	C6H12O6
chebi:59308				beta-D-GlcpNAc-(1->3)-[alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)]-alpha-L-Rhap		MZTJANCLYUQLPP-PWKVCJBYSA-N	alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnosyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->3)]-alpha-L-rhamnose	GlcNAcbeta(1-3)[Rhaalpha(1-2)Rhaalpha(1-3)Rhaalpha(1-2)]Rhaalpha	C32H55NO22	C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha	alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap	alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-alpha-L-rhamnpyranoose	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-rhamnopyranose	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-alpha-L-mannopyranose	beta-D-GlcNAc-(1->3)-[alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->2)]-alpha-L-Rha	805.77260	InChI=1S/C32H55NO22/c1-7-14(36)20(42)22(44)30(48-7)54-26-21(43)15(37)8(2)50-32(26)52-24-16(38)10(4)49-31(23(24)45)55-27-25(17(39)9(3)47-28(27)46)53-29-13(33-11(5)35)19(41)18(40)12(6-34)51-29/h7-10,12-32,34,36-46H,6H2,1-5H3,(H,33,35)/t7-,8-,9-,10-,12+,13+,14-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-/m0/s1				pmid	15186860	16177309;	;formula	C32H55NO22
chebi:62827				dibromobimane		InChI=1S/C10H10Br2N2O2/c1-5-7(3-11)13-8(4-12)6(2)10(16)14(13)9(5)15/h3-4H2,1-2H3	C10H10Br2N2O2	350.00700	syn-(bromomethyl,methyl)bimane	dBBr	3,5-bis(bromomethyl)-2,6-dimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione	Cc1c(CBr)n2c(CBr)c(C)c(=O)n2c1=O	OSIYFMVMZXJKSP-UHFFFAOYSA-N				cas	68654-25-1;	;pmid	19468074	20463849	20631055	3758077	21228815	17313455	19089942	2965870	17886263	291011	21595632	3856845	3570877	10585407	21253588;	;formula	C10H10Br2N2O2;	;reaxys	4189453
chebi:34853				Mitobronitol		InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4-,5-,6-/m1/s1	Mitobronitol	VFKZTMPDYBFSTM-KVTDHHQDSA-N	C6H12Br2O4	O[C@H](CBr)[C@@H](O)[C@H](O)[C@H](O)CBr	307.964	Myebrol		chebi:30879		cas	488-41-5;	;kegg	D02020	C13522;	;formula	C6H12Br2O4
chebi:105418				6-[oxo-[4-(phenylmethyl)-1-piperazinyl]methyl]-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione		543.537	WLFBEAMGIJRBPQ-UHFFFAOYSA-N	C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=C4C=CC=C5C4=C(C=C3)C(=O)N(C5=O)C6=CC=CC(=C6)C(F)(F)F	C31H24F3N3O3	InChI=1S/C31H24F3N3O3/c32-31(33,34)21-8-4-9-22(18-21)37-29(39)25-11-5-10-23-24(12-13-26(27(23)25)30(37)40)28(38)36-16-14-35(15-17-36)19-20-6-2-1-3-7-20/h1-13,18H,14-17,19H2		chebi:48739		lincs	LSM-16781;	;formula	C31H24F3N3O3
chebi:89069				PC(22:0/18:3(6Z,9Z,12Z))		Phosphatidylcholine(22:0/18:3w6)	PC aa C40:3	Lecithin	Phosphatidylcholine(22:0/18:3n6)	GPCho(22:0/18:3w6)	PC(22:0/18:3w6)	PC(22:0/18:3)	C48H90NO8P	1-Behenoyl-2-gamma-linolenoyl-sn-glycero-3-phosphocholine	InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h15,17,21,26,31,33,46H,6-14,16,18-20,22-25,27-30,32,34-45H2,1-5H3/b17-15-,26-21-,33-31-/t46-/m1/s1	GPCho(22:0/18:3)	(2-{[(2R)-3-(docosanoyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	OFWRYSQDJOQSHU-FARFQYTLSA-N	C([C@@](COC(CCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(22:0/18:3n6)	GPCho(22:0/18:3n6)	Phosphatidylcholine(22:0/18:3)	PC(40:3)	Phosphatidylcholine(40:3)	1-Behenoyl-2-g-linolenoyl-sn-glycero-3-phosphocholine	GPCho(40:3)	840.206		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08534;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C48H90NO8P;	;pmid	24023812
chebi:37178				2H-arsole		128.00410	2H-arsole	C4H5As	C1C=CC=[As]1	InChI=1S/C4H5As/c1-2-4-5-3-1/h1-3H,4H2	FSEACDQJKJPNJR-UHFFFAOYSA-N		chebi:37177		formula	C4H5As
chebi:95089				(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-1-piperazinyl]-3-(propan-2-ylamino)-1-propanone		457.997	C24H32ClN5O2	InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1	GRZXWCHAXNAUHY-NSISKUIASA-N	C[C@@H]1C[C@H](C2=C1C(=NC=N2)N3CCN(CC3)C(=O)[C@H](CNC(C)C)C4=CC=C(C=C4)Cl)O				lincs	LSM-6341;	;formula	C24H32ClN5O2
chebi:51414				hexacyclopentacoronene		CPYSJPHHGZPDFC-UHFFFAOYSA-N	c1cc2c3ccc4c5ccc6c7ccc8c9ccc%10c%11ccc%12c1c2c1c(c%11%12)c(c9%10)c(c78)c(c56)c1c34	C36H12	InChI=1S/C36H12/c1-2-14-16-5-6-19-20-9-10-22-24-12-11-23-21-8-7-18-17-4-3-15-13(1)25(14)31-32(26(15)17)34(28(18)21)36(30(23)24)35(29(20)22)33(31)27(16)19/h1-12H	hexacyclopenta[bc,ef,hi,kl,no,qr]coronene	444.48048				beilstein	6445592;	;cas	96928-78-8;	;formula	C36H12
chebi:67001				hypusinate		C10H22N3O3	BZUIJMCJNWUGKQ-BDAKNGLRSA-M	232.30000	InChI=1S/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/p-1/t8-,9+/m1/s1	(2S)-2-amino-6-{[(2R)-4-amino-2-hydroxybutyl]amino}hexanoate	N(6)-[(2R)-4-amino-2-hydroxybutyl]-L-lysinate	NCC[C@@H](O)CNCCCC[C@H](N)C([O-])=O		chebi:59814		formula	C10H22N3O3
chebi:71672				N-(indole-3-acetyl)-L-alanine		246.26190	FBDCJLXTUCMFLF-QMMMGPOBSA-N	C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(O)=O	N-(indole-3-acetyl)alanine	InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1	IAA-Ala	N-(1H-indol-3-ylacetyl)-L-alanine	IAA-L-Ala	C13H14N2O3		chebi:83946	chebi:64632		reaxys	4260214;	;formula	C13H14N2O3
chebi:98908				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-[2-(4-morpholinyl)-1-oxoethyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C27H40N4O6/c1-18-14-31(25(32)16-30-9-11-36-12-10-30)19(2)17-37-23-8-7-21(28-26(33)20-5-6-20)13-22(23)27(34)29(3)15-24(18)35-4/h7-8,13,18-20,24H,5-6,9-12,14-17H2,1-4H3,(H,28,33)/t18-,19-,24-/m1/s1	C27H40N4O6	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN4CCOCC4	516.631	UGPRBZOFAYTTOL-KHCICDEESA-N		chebi:24995		lincs	LSM-10287;	;formula	C27H40N4O6
chebi:93289				4-bromobenzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		479.347	InChI=1S/C23H15BrN2O3S/c24-18-12-10-17(11-13-18)22(27)28-14-3-4-15-30-23-26-25-21(29-23)20-9-5-7-16-6-1-2-8-19(16)20/h1-2,5-13H,14-15H2	C23H15BrN2O3S	C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CC=C(C=C4)Br	XTSDILRLMBNWMK-UHFFFAOYSA-N				lincs	LSM-3641;	;formula	C23H15BrN2O3S
chebi:118839				N-[(2S,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(1-piperidinyl)propanamide		C22H35N3O5S	GOYHAEMMGZTJNJ-HMXCVIKNSA-N	InChI=1S/C22H35N3O5S/c26-17-21-20(24-22(27)12-16-25-14-5-2-6-15-25)10-9-18(30-21)11-13-23-31(28,29)19-7-3-1-4-8-19/h1,3-4,7-8,18,20-21,23,26H,2,5-6,9-17H2,(H,24,27)/t18-,20-,21-/m1/s1	453.597	C1CCN(CC1)CCC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3				lincs	LSM-30288;	;formula	C22H35N3O5S
chebi:127052				cyclopropyl-[(8R,9R,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		InChI=1S/C24H33N3O2/c1-25(2)13-5-6-18-7-9-19(10-8-18)23-21-16-26(24(29)20-11-12-20)14-3-4-15-27(21)22(23)17-28/h7-10,20-23,28H,3-4,11-17H2,1-2H3/t21-,22-,23+/m0/s1	CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4CC4	KSGFMMBIGCMZOP-RJGXRXQPSA-N	C24H33N3O2	395.539				lincs	LSM-38615;	;formula	C24H33N3O2
chebi:100860				N-[(2R,4aS,12aR)-5-methyl-2-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-thiazolecarboxamide		MBWHXZFHLNKYMT-AGHHOFFYSA-N	513.611	CN1CCN(CC1)C(=O)C[C@H]2CC[C@H]3[C@@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=CSC=N5)C(=O)N3C	C25H31N5O5S	InChI=1S/C25H31N5O5S/c1-28-7-9-30(10-8-28)23(31)12-17-4-5-20-22(35-17)13-34-21-6-3-16(11-18(21)25(33)29(20)2)27-24(32)19-14-36-15-26-19/h3,6,11,14-15,17,20,22H,4-5,7-10,12-13H2,1-2H3,(H,27,32)/t17-,20+,22+/m1/s1				lincs	LSM-12234;	;formula	C25H31N5O5S
chebi:93205				(4-chlorophenyl)-[4-(2-pyridinyl)-1-piperazinyl]methanone		C1CN(CCN1C2=CC=CC=N2)C(=O)C3=CC=C(C=C3)Cl	301.771	InChI=1S/C16H16ClN3O/c17-14-6-4-13(5-7-14)16(21)20-11-9-19(10-12-20)15-3-1-2-8-18-15/h1-8H,9-12H2	C16H16ClN3O	HJVFVAZFMFYABI-UHFFFAOYSA-N				lincs	LSM-3535;	;formula	C16H16ClN3O
chebi:71451				3-oxodocosanoyl-CoA(4-)		1100.05400	3-oxobehenoyl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxodocosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] diphosphate}	CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	RKCOGGUHKPTOQJ-GNSUAQHMSA-J	C43H72N7O18P3S	3-ketodocosanoyl-CoA(4-)	3-oxodocosanoyl-CoA	3-ketodocosanoyl-coenzyme A(4-)	3-oxodocosanoyl-coenzyme A(4-)	InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-30,32,36-38,42,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t32-,36-,37-,38+,42-/m1/s1		chebi:84948	chebi:57347		metacyc	CPD-10283;	;formula	C43H72N7O18P3S
chebi:74092				biotin sulfone		276.30900	5,5-Dioxide Biotin	[3aS-(3aa,4b,6aa)]-5,5-dioxide-hexahydro-2-oxo-1H-Thieno[3,4-D]imidazole-4-pentanoic acid	5-[(3aS,4S,6aR)-5,5-dioxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid	QPFQYMONYBAUCY-ZKWXMUAHSA-N	[H][C@]12CS(=O)(=O)[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2	InChI=1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1	C10H16N2O5S		chebi:51570		cas	40720-05-6;	;hmdb	HMDB04818;	;pmid	9022537	20985652	18141516	18788729	13510484	14350781;	;formula	C10H16N2O5S;	;reaxys	33724
chebi:119281				LSM-30730		536.684	LHOOKUAZFMTYME-SBZVUBOMSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@@H](C)CO	C30H36N2O5S	InChI=1S/C30H36N2O5S/c1-21-13-15-25(16-14-21)38(35,36)31(4)18-29-22(2)17-32(23(3)19-33)30(34)28-12-8-7-11-27(28)26-10-6-5-9-24(26)20-37-29/h5-16,22-23,29,33H,17-20H2,1-4H3/t22-,23-,29+/m0/s1		chebi:35358		lincs	LSM-30730;	;formula	C30H36N2O5S
chebi:112955				N-[(1-adamantylamino)-oxomethyl]-2-chloroacetamide		OBLFEICGDWLKQF-UHFFFAOYSA-N	InChI=1S/C13H19ClN2O2/c14-7-11(17)15-12(18)16-13-4-8-1-9(5-13)3-10(2-8)6-13/h8-10H,1-7H2,(H2,15,16,17,18)	270.756	C1C2CC3(CC1CC(C3)C2)NC(=O)NC(=O)CCl	C13H19ClN2O2				lincs	LSM-24365;	;formula	C13H19ClN2O2
chebi:121903				thiocyanic acid [3-methoxy-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4-pyrazolylidene]methylamino]phenyl] ester		C20H18N4O2S	378.449	InChI=1S/C20H18N4O2S/c1-13-4-6-15(7-5-13)24-20(25)17(14(2)23-24)11-22-18-9-8-16(27-12-21)10-19(18)26-3/h4-11,22H,1-3H3	CC1=CC=C(C=C1)N2C(=O)C(=CNC3=C(C=C(C=C3)SC#N)OC)C(=N2)C	YKFINYHQBZIUEB-UHFFFAOYSA-N		chebi:35618		lincs	LSM-33346;	;formula	C20H18N4O2S
chebi:117595				1-cyclohexyl-3-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C35H53N5O5	623.827	InChI=1S/C35H53N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,41H,5-12,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26+,27+,33-/m1/s1	NGSMHOKAGHIENU-HYHRRZRMSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-29044;	;formula	C35H53N5O5
chebi:122173				6-(2,3-dihydrobenzofuran-5-yl)-1H-pyrimidine-2-thione		C12H10N2OS	ILABTJJCSBGTKL-UHFFFAOYSA-N	C1COC2=C1C=C(C=C2)C3=CC=NC(=S)N3	230.287	InChI=1S/C12H10N2OS/c16-12-13-5-3-10(14-12)8-1-2-11-9(7-8)4-6-15-11/h1-3,5,7H,4,6H2,(H,13,14,16)				lincs	LSM-33616;	;formula	C12H10N2OS
chebi:130086				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1R)-1-phenylethyl]acetamide		InChI=1S/C27H33F3N2O4/c1-18(20-5-3-2-4-6-20)31-26(34)13-23-11-12-24-25(36-23)17-35-16-22(33)15-32(24)14-19-7-9-21(10-8-19)27(28,29)30/h2-10,18,22-25,33H,11-17H2,1H3,(H,31,34)/t18-,22-,23-,24-,25+/m1/s1	JNSFRWOELQVFNZ-BQJLFWIDSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3CC4=CC=C(C=C4)C(F)(F)F)O	C27H33F3N2O4	506.558				lincs	LSM-41636;	;formula	C27H33F3N2O4
chebi:17322		chebi:3607	chebi:23113		chloric acid		hydroxidodioxidochlorine	ClHO3	Chlorsaeure	HClO3	chloric acid	InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4)	Chlorate	84.45884	XTEGARKTQYYJKE-UHFFFAOYSA-N	[ClO2(OH)]	Chloric acid	[H]OCl(=O)=O				cas	7790-93-4;	;pdbechem	LCO;	;kegg	C01485;	;gmelin	1492;	;formula	ClHO3	HClO3
chebi:116078				N,6-dimethyl-2-[[[4-[(2-methyl-1-piperidinyl)sulfonyl]phenyl]-oxomethyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide		490.642	CC1CCCCN1S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=C(C4=C(S3)CN(CC4)C)C(=O)NC	UJOHDNAUCYSMOG-UHFFFAOYSA-N	C23H30N4O4S2	InChI=1S/C23H30N4O4S2/c1-15-6-4-5-12-27(15)33(30,31)17-9-7-16(8-10-17)21(28)25-23-20(22(29)24-2)18-11-13-26(3)14-19(18)32-23/h7-10,15H,4-6,11-14H2,1-3H3,(H,24,29)(H,25,28)		chebi:35358		lincs	LSM-27534;	;formula	C23H30N4O4S2
chebi:68114				Metachromin V		314.46170	InChI=1S/C21H30O2/c1-15(7-9-17-14-18(22)10-12-20(17)23)8-11-19-16(2)6-5-13-21(19,3)4/h7,10,12,14,19,22-23H,2,5-6,8-9,11,13H2,1,3-4H3/b15-7+	C21H30O2	2-[(2E)-5-(2,2-Dimethyl-6-methylenecyclohexyl)-3-methyl-2-penten-1-yl]-1,4-benzenediol	JJJNVPBHJYTLFL-VIZOYTHASA-N	C\\C(CCC1C(=C)CCCC1(C)C)=C/Cc1cc(O)ccc1O				pmid	21513294;	;formula	C21H30O2
chebi:78440				S-methyl-5-thio-D-ribofuranose		CSC[C@H]1OC(O)[C@H](O)[C@@H]1O	InChI=1S/C6H12O4S/c1-11-2-3-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6?/m1/s1	180.22200	C6H12O4S	OLVVOVIFTBSBBH-JDJSBBGDSA-N	S-Methyl-5-thio-D-ribose	5-S-methyl-5-thio-D-ribofuranose	5-methylthio-D-ribose	5-methylthioribose		chebi:86315		metacyc	CPD-560;	;kegg	C03089;	;pmid	16662931	17352497	8227039	7852397;	;formula	C6H12O4S;	;reaxys	1905890
chebi:31561				Estradiol valerate		CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C	Estradiol valerate	InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1	C23H32O3	RSEPBGGWRJCQGY-RBRWEJTLSA-N	356.499				cas	979-32-8;	;lincs	LSM-37162;	;kegg	C12859	D01413;	;formula	C23H32O3
chebi:24786				iminodiacetic acid		bis(carboxymethyl)amine	aminodiacetic acid	NBZBKCUXIYYUSX-UHFFFAOYSA-N	OC(=O)CNCC(O)=O	diglycocoll	iminodiacetic acid	diglycine	IDA	iminobis(acetic acid)	N-(carboxymethyl)glycine	iminodiethanoic acid	133.10270	InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)	2,2'-iminodiacetic acid	C4H7NO4		chebi:36164	chebi:83925		pmid	21567989	1735711	8892809	21212492	21488608	9023192;	;um-bbd_compid	c0558;	;formula	C4H7NO4;	;cas	142-73-4;	;metacyc	CPD-10189;	;reaxys	878499
chebi:110556				N-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		InChI=1S/C24H32N4O6/c1-14-11-28(17(4)29)15(2)13-33-21-8-7-18(25-23(30)20-9-16(3)34-26-20)10-19(21)24(31)27(5)12-22(14)32-6/h7-10,14-15,22H,11-13H2,1-6H3,(H,25,30)/t14-,15+,22-/m1/s1	XSWCXHAXMDYWQG-ZCCHDVMBSA-N	472.535	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C	C24H32N4O6		chebi:24995		lincs	LSM-22001;	;formula	C24H32N4O6
chebi:29624				Megalomicin A		LRWRQTMTYVZKQW-WWDNQWNISA-N	877.112	InChI=1S/C44H80N2O15/c1-16-30-44(11,54)37(50)23(4)33(47)21(2)19-43(10,61-31-18-29(46(14)15)34(48)26(7)56-31)39(60-41-35(49)28(45(12)13)17-22(3)55-41)24(5)36(25(6)40(52)58-30)59-32-20-42(9,53)38(51)27(8)57-32/h21-32,34-39,41,48-51,53-54H,16-20H2,1-15H3/t21-,22-,23+,24+,25-,26+,27+,28+,29-,30-,31+,32+,34+,35-,36+,37-,38+,39-,41+,42-,43-,44-/m1/s1	C44H80N2O15	Megalomicin A	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)N(C)C				cas	28022-11-9;	;kegg	C11985;	;formula	C44H80N2O15
chebi:99597				LSM-10976		InChI=1S/C30H33FN2O4/c1-20-16-33(21(2)18-34)30(36)27-11-7-6-10-26(27)25-9-5-4-8-23(25)19-37-28(20)17-32(3)29(35)22-12-14-24(31)15-13-22/h4-15,20-21,28,34H,16-19H2,1-3H3/t20-,21-,28+/m1/s1	504.594	HTGRXZBGTMWDTQ-CJYOKPGZSA-N	C30H33FN2O4	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@H](C)CO				lincs	LSM-10976;	;formula	C30H33FN2O4
chebi:48920		chebi:27336	chebi:33882		xylaric acid anion		xylaric acid anions	xylarates	xylarate		chebi:25895		formula	
chebi:44596				(1S,9S)-9-amino-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid		NWQJXXUYZOCKFS-BQBZGAKWSA-N	[H]OC(=O)[C@@]1([H])N2N(C(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C2=O)C([H])([H])C([H])([H])C1([H])[H]	InChI=1S/C10H15N3O4/c11-6-3-4-8(14)12-5-1-2-7(10(16)17)13(12)9(6)15/h6-7H,1-5,11H2,(H,16,17)/t6-,7-/m0/s1	9-AMINO-6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZEPINE-1-CARBOXYLIC ACID	C10H15N3O4	241.24392	(1S,9S)-9-amino-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid		chebi:25384		pdbechem	ODA;	;formula	C10H15N3O4
chebi:68503				3-methyladipic acid		3-methylhexanedioic acid	InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)	C7H12O4	160.16780	SYEOWUNSTUDKGM-UHFFFAOYSA-N	CC(CCC(O)=O)CC(O)=O		chebi:28383		cas	3058-01-3;	;hmdb	HMDB00555;	;reaxys	1723870;	;formula	C7H12O4;	;pmid	22770225
chebi:101777				(2S,3S,3aR,9bR)-N-cyclobutyl-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-1-(2-pyridinylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C1CC(C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CC=C(C=C5)F)[C@@H]3N2CC6=CC=CC=N6)CO	InChI=1S/C28H29FN4O3/c29-18-9-7-17(8-10-18)21-11-12-24-25-22(15-32(24)28(21)36)23(16-34)26(27(35)31-19-5-3-6-19)33(25)14-20-4-1-2-13-30-20/h1-2,4,7-13,19,22-23,25-26,34H,3,5-6,14-16H2,(H,31,35)/t22-,23-,25+,26-/m0/s1	488.554	GFQXIANWUUUKJA-LJCOXQHRSA-N	C28H29FN4O3				lincs	LSM-13139;	;formula	C28H29FN4O3
chebi:108374				2-[[cyclopentyl(oxo)methyl]amino]benzoic acid methyl ester		247.290	COC(=O)C1=CC=CC=C1NC(=O)C2CCCC2	InChI=1S/C14H17NO3/c1-18-14(17)11-8-4-5-9-12(11)15-13(16)10-6-2-3-7-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,15,16)	C14H17NO3	JGXRIRPMSWHGKN-UHFFFAOYSA-N		chebi:48470		lincs	LSM-19750;	;formula	C14H17NO3
chebi:53153				10'-apo-beta-carotenal		10'-apo-beta-caroten-10'-al	PJEHRCCPERVGEC-FLHUAPOTSA-N	all-trans-10'-apo-beta-carotenal	10'-Apo-beta,psi-carotenal	C27H36O	InChI=1S/C27H36O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8-7+,14-9+,16-11+,19-18+,22-12+,23-13+,24-15+	[H]C(=O)\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C	376.57410		chebi:51688		cas	640-49-3;	;beilstein	2004771;	;pmid	10917914	11278918;	;formula	C27H36O;	;reaxys	2004771
chebi:78033				methyl arachidonate		arachidonate methyl ester	methyl all-cis-5,8,11,14-eicosatetraenoate	318.49350	C21H34O2	InChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-20H2,1-2H3/b8-7-,11-10-,14-13-,17-16-	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OC	methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	arachidonic acid methyl ester	1-O-methyl (5Z,8Z,11Z,14Z)-eicosatetraenoate	OFIDNKMQBYGNIW-ZKWNWVNESA-N		chebi:4986		cas	2566-89-4;	;agr	IND84053851	IND90008989;	;reaxys	1714445;	;formula	C21H34O2
chebi:32319				alpha-ionone		(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one	alpha-(E)-ionone	(E)-alpha-Ionone	192.29730	UZFLPKAIBPNNCA-BQYQJAHWSA-N	alpha-cyclocitrylideneacetone	CC(=O)\\C=C\\C1C(C)=CCCC1(C)C	alpha-Ionon	trans-alpha-Ionone	C13H20O	InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+	alpha-Ionone		chebi:51867	chebi:51689		cas	127-41-3;	;beilstein	2046085;	;kegg	C12286;	;formula	C13H20O
chebi:112204				N'-[[1-[(4-methoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzohydrazide		SOEBPBOJTDXZLN-UHFFFAOYSA-N	InChI=1S/C20H18N4O5/c1-29-15-9-7-13(8-10-15)12-24-19(27)16(18(26)22-20(24)28)11-21-23-17(25)14-5-3-2-4-6-14/h2-11,21H,12H2,1H3,(H,23,25)(H,22,26,28)	394.381	C20H18N4O5	COC1=CC=C(C=C1)CN2C(=O)C(=CNNC(=O)C3=CC=CC=C3)C(=O)NC2=O				lincs	LSM-23616;	;formula	C20H18N4O5
chebi:75062				1-myristoyl-2-palmitoyl-sn-glycero-3-phosphocholine		1-myristoyl-2-palmitoyl-GPC (14:0/16:0)	PC(14:0/16:0)	1-tetradecanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine	(2R)-2-(hexadecanoyloxy)-3-(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	1-Myristoyl-2-palmitoylphosphatidylcholine	C38H76NO8P	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(14:0/16:0)	1-tetradecanoyl-2-hexadecanoylphosphatidylcholine	Phosphatidylcholine(30:0)	705.98570	PC(30:0)	RFVFQQWKPSOBED-PSXMRANNSA-N	GPC(14:0/16:0)	MPPC	1-myristoyl-2-palmitoyl-GPC	InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/t36-/m1/s1		chebi:65303	chebi:87691		hmdb	HMDB07869;	;formula	C38H76NO8P;	;lipid_maps_instance	LMGP01010481;	;cas	69525-80-0;	;patent	US2008234232;	;pmid	8110796;	;reaxys	18485806
chebi:48549		chebi:9621	chebi:46009		tolrestat		357.34851	tolrestat	N-{[6-methoxy-5-(trifluoromethyl)-1-naphthyl]carbonothioyl}-N-methylglycine	C16H14F3NO3S	N-((6-methoxy-5-(trifluoromethyl)-1-naphthalenyl)thioxomethyl)-N-methylglycine	Alredase	InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)	TOLRESTAT	N-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonothioyl}-N-methylglycine	Tolrestat	tolrestatum	LUBHDINQXIHVLS-UHFFFAOYSA-N	COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O				wikipedia	Tolrestat;	;cas	82964-04-3;	;pdbechem	TOL;	;kegg	C01621	D02323;	;formula	357.34851	C16H14F3NO3S;	;drugbank	DB02383;	;beilstein	4208277;	;patent	EP59596
chebi:97849				N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-methylbenzenesulfonamide		C22H30N2O6S2	CC1=CC=CC=C1S(=O)(=O)NCC[C@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3C	482.616	InChI=1S/C22H30N2O6S2/c1-16-7-3-5-9-21(16)31(26,27)23-14-13-18-11-12-19(20(15-25)30-18)24-32(28,29)22-10-6-4-8-17(22)2/h3-10,18-20,23-25H,11-15H2,1-2H3/t18-,19+,20+/m1/s1	NMMAJMJUDCVZMW-AABGKKOBSA-N				lincs	LSM-9228;	;formula	C22H30N2O6S2
chebi:57671				1-ammonio-1-deoxy-scyllo-inositol		1-amino-1-deoxy-scyllo-inositol	1-azaniumyl-1-deoxy-scyllo-inositol	[NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	JXAOTICXQLILTC-CDRYSYESSA-O	180.17910	C6H14NO5	InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/p+1/t1-,2-,3+,4+,5-,6-				formula	C6H14NO5
chebi:52278				tetramesitylporphyrin		InChI=1S/C56H54N4/c1-29-21-33(5)49(34(6)22-29)53-41-13-15-43(57-41)54(50-35(7)23-30(2)24-36(50)8)45-17-19-47(59-45)56(52-39(11)27-32(4)28-40(52)12)48-20-18-46(60-48)55(44-16-14-42(53)58-44)51-37(9)25-31(3)26-38(51)10/h13-28,57,60H,1-12H3/b53-41+,53-42+,54-43+,54-45+,55-44+,55-46+,56-47+,56-48+	KBIOUJDBIXSYJT-RNWYWIMESA-N	5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin	C56H54N4	5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-21H,23H-porphine	meso-tetra(2,4,6-trimethylphenyl)porphyrin	783.05480	Cc1cc(C)c(c(C)c1)-c1c2ccc(n2)c(-c2c(C)cc(C)cc2C)c2ccc([nH]2)c(-c2c(C)cc(C)cc2C)c2ccc(n2)c(-c2c(C)cc(C)cc2C)c2ccc1[nH]2				beilstein	603519;	;formula	C56H54N4
chebi:123447				2-[(1R,3R,4aR,9aS)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(phenylmethyl)acetamide		C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4)CO)CC(=O)NCC5=CC=CC=C5	C28H29N3O5	HYQMBLXITOJPAN-UFUIAINPSA-N	487.548	InChI=1S/C28H29N3O5/c32-17-25-27-23(14-21(35-25)15-26(33)29-16-18-7-3-1-4-8-18)22-13-20(11-12-24(22)36-27)31-28(34)30-19-9-5-2-6-10-19/h1-13,21,23,25,27,32H,14-17H2,(H,29,33)(H2,30,31,34)/t21-,23-,25-,27+/m1/s1				lincs	LSM-34889;	;formula	C28H29N3O5
chebi:72775				methyl benzoate		C8H8O2	136.14790	QPJVMBTYPHYUOC-UHFFFAOYSA-N	methyl benzoate	InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3	COC(=O)c1ccccc1	Methyl benzenecarboxylate	Benzoic acid, methyl ester		chebi:36054	chebi:25248		wikipedia	Methyl_benzoate;	;hmdb	HMDB33968;	;formula	C8H8O2;	;cas	93-58-3;	;pmid	10852939;	;metacyc	CPD-6441;	;reaxys	1072099
chebi:16038		chebi:26030	chebi:12701	chebi:14803	chebi:8129	chebi:7661	chebi:45210	chebi:26031		phosphatidylethanolamine		(3-Phosphatidyl)ethanolamine	O-(1-beta-Acyl-2-acyl-sn-glycero-3-phospho)ethanolamine	1-Acyl-2-acyl-sn-glycero-3-phosphoethanolamine	(3-Phosphatidyl)-ethanolamine	PtdEtn	1,2-diacyl-sn-glycero-3-phosphoethanolamine	C7H12NO8PR2	NCCOP(O)(=O)OCC(COC([*])=O)OC([*])=O	phosphatidyl(amino)ethanols	Cephalin	phosphatidylethanolamines	Phosphatidylethanolamine	PE		chebi:36314		wikipedia	Phosphatidylethanolamine;	;pdbechem	PTY;	;kegg	C00350;	;formula	C7H12NO8PR2;	;lipid_maps_instance	LMGP02010000;	;drugbank	DB04327;	;pmid	16037249	18398168	18259190	12139474	15653902	23354482	3196084	16303767	23543734	11159918	18570887	7980848	16620109	23369752	18034796	18462396	11829744	10540156	18957134	11042504	19393163
chebi:3369				capillin		168.19132	C12H8O	CC#CC#CC(=O)c1ccccc1	2,4-Hexadiynophenone	InChI=1S/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3	1-phenylhexa-2,4-diyn-1-one	RAZOKRUZEQERLH-UHFFFAOYSA-N	Capillin		chebi:76224	chebi:51723		cas	495-74-9;	;beilstein	1865168;	;kegg	C08398;	;knapsack	C00000328;	;formula	C12H8O
chebi:128126				(3-fluorophenyl)-[(8S,9R,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		InChI=1S/C29H33FN2O3/c30-24-7-5-6-23(18-24)28(34)31-16-3-4-17-32-25(19-31)27(26(32)20-33)22-10-8-21(9-11-22)12-15-29(35)13-1-2-14-29/h5-11,18,25-27,33,35H,1-4,13-14,16-17,19-20H2/t25-,26+,27-/m1/s1	C29H33FN2O3	476.583	OEVUOILLXMHDGY-KWXIBIRDSA-N	C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)C5=CC(=CC=C5)F)O				lincs	LSM-39681;	;formula	C29H33FN2O3
chebi:67858				pescaprein XXVIII		WMRCZJJWLYGRFG-ZQHADSKGSA-N	InChI=1S/C68H108O25/c1-10-13-15-19-27-34-46(70)88-62-61(93-64-52(76)50(74)48(72)38(5)80-64)57(90-65-53(77)58(55(40(7)82-65)89-63(79)37(4)12-3)87-47(71)36-35-43-29-24-22-25-30-43)42(9)84-68(62)91-56-41(8)83-66-54(78)59(56)86-45(69)33-28-21-18-16-17-20-26-32-44(31-23-14-11-2)85-67-60(92-66)51(75)49(73)39(6)81-67/h22,24-25,29-30,35-42,44,48-62,64-68,72-78H,10-21,23,26-28,31-34H2,1-9H3/b36-35+/t37-,38-,39+,40-,41-,42-,44-,48-,49-,50+,51-,52+,53+,54+,55-,56-,57-,58-,59-,60+,61+,62+,64-,65-,66-,67-,68-/m0/s1	1325.57010	C68H108O25	CCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\\C=C\\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O		chebi:63944	chebi:87657	chebi:36087		reaxys	21523280;	;formula	C68H108O25;	;pmid	21338052
chebi:94863				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-(2-thiazolyl)benzamide		C37H37N5O5S	663.788	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@@H]1CN(C)C(=O)NC5=CC=CC6=CC=CC=C65)[C@@H](C)CO	VNFHSOCFCOJQAS-MKVNITDJSA-N	InChI=1S/C37H37N5O5S/c1-23-20-42(24(2)22-43)36(45)29-11-7-13-31(39-34(44)26-14-16-27(17-15-26)35-38-18-19-48-35)33(29)47-32(23)21-41(3)37(46)40-30-12-6-9-25-8-4-5-10-28(25)30/h4-19,23-24,32,43H,20-22H2,1-3H3,(H,39,44)(H,40,46)/t23-,24+,32-/m1/s1				lincs	LSM-6082;	;formula	C37H37N5O5S
chebi:119174				LSM-30623		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO	UOSMRAYIPQIEAB-KERYWQKISA-N	C30H36N2O6S	InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-38-29(21)18-31(3)39(35,36)25-15-13-24(37-4)14-16-25/h5-16,21-22,29,33H,17-20H2,1-4H3/t21-,22+,29-/m0/s1	552.684		chebi:35358		lincs	LSM-30623;	;formula	C30H36N2O6S
chebi:91280				alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc		alpha-Man-(1->3)-[alpha-Man-(1->3)-[alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc	alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosamine	1031.912	GlcNAc (Man)5	C38H65NO31	[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O)NC(=O)C)O	InChI=1S/C38H65NO31/c1-8(44)39-15-21(50)30(12(5-43)62-33(15)59)68-38-29(58)32(70-37-27(56)24(53)18(47)11(4-42)65-37)20(49)14(67-38)7-61-35-28(57)31(69-36-26(55)23(52)17(46)10(3-41)64-36)19(48)13(66-35)6-60-34-25(54)22(51)16(45)9(2-40)63-34/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37-,38+/m1/s1	alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc	YVZKSYNNHASHOV-IHJPYWPOSA-N				reaxys	15647839;	;formula	C38H65NO31;	;pmid	26023941
chebi:72897				cardiolipin 72:5(2-)		C81H146O17P2	CL 72:5		chebi:62237		pmid	18373617	18454555	16449763	18703489;	;formula	C81H146O17P2
chebi:92351				4-(3,4-dichlorophenyl)-N-(4,6-dimethyl-2-pyridinyl)-1-piperazinecarbothioamide		C18H20Cl2N4S	InChI=1S/C18H20Cl2N4S/c1-12-9-13(2)21-17(10-12)22-18(25)24-7-5-23(6-8-24)14-3-4-15(19)16(20)11-14/h3-4,9-11H,5-8H2,1-2H3,(H,21,22,25)	XQVZSTCZDSHSJA-UHFFFAOYSA-N	395.351	CC1=CC(=NC(=C1)NC(=S)N2CCN(CC2)C3=CC(=C(C=C3)Cl)Cl)C				lincs	LSM-2429;	;formula	C18H20Cl2N4S
chebi:128469				1-[(3S,9S,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C36H44ClF3N4O7S	InChI=1S/C36H44ClF3N4O7S/c1-23-20-44(24(2)22-45)34(46)31-19-29(42-35(47)41-28-12-8-26(9-13-28)36(38,39)40)14-17-32(31)51-25(3)7-5-6-18-50-33(23)21-43(4)52(48,49)30-15-10-27(37)11-16-30/h8-17,19,23-25,33,45H,5-7,18,20-22H2,1-4H3,(H2,41,42,47)/t23-,24-,25+,33-/m1/s1	SOBVYBIBHGTREY-IGMYRTRTSA-N	769.273	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl		chebi:24995		lincs	LSM-40023;	;formula	C36H44ClF3N4O7S
chebi:95770				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid (4-methylphenyl) ester		473.566	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)N=N2)[C@H](C)CO	C24H35N5O5	VOGIWUFDXLFNKS-JQVVWYNYSA-N	InChI=1S/C24H35N5O5/c1-17-7-9-21(10-8-17)34-24(32)27(4)14-22-18(2)12-29(19(3)15-30)23(31)6-5-11-28-13-20(16-33-22)25-26-28/h7-10,13,18-19,22,30H,5-6,11-12,14-16H2,1-4H3/t18-,19+,22-/m0/s1		chebi:24995		lincs	LSM-7149;	;formula	C24H35N5O5
chebi:86069				O-tetradecadienoylcarnitine		C21H37NO4	tetradecadienoylcarnitine	tetradecadienoylcarnitines	367.52278	C[N+](C)(C)CC(CC([O-])=O)OC([*])=O	O-tetradecadienoylcarnitines		chebi:17387		formula	C21H37NO4
chebi:132601				phosphatidylethanolamine 42:7		C47H80NO8P	PE 42:7	269.146	PE(42:7)	Phosphatidylethanolamine(42:7)	[C@@H](COC(=O)*)(COP(OCC[NH3+])(=O)[O-])OC(=O)*		chebi:64612		formula	C47H80NO8P
chebi:123035				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		InChI=1S/C25H30N2O7/c1-31-14-24(30)27-16-5-8-21-19(9-16)20-10-18(33-22(13-28)25(20)34-21)11-23(29)26-12-15-3-6-17(32-2)7-4-15/h3-9,18,20,22,25,28H,10-14H2,1-2H3,(H,26,29)(H,27,30)/t18-,20-,22-,25+/m1/s1	470.516	GQOLZDUAMZVUJK-HWZPKBPFSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC	C25H30N2O7				lincs	LSM-34478;	;formula	C25H30N2O7
chebi:64583				sphingomyelin		282.23070	C9H19N2O6PR2	N-(acyl)-sphingosylphosphocholine	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	Ceramide phosphocholine		chebi:35786	chebi:36700	chebi:37622		lipid_maps_class	LMSP0301;	;formula	C9H19N2O6PR2;	;pmid	27242221
chebi:32273				Tyropanoate sodium		C15H17I3NO3.Na	Tyropanoate sodium				cas	7246-21-1;	;kegg	D01884;	;formula	C15H17I3NO3.Na
chebi:14885				prephytoene diphosphate		InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+	prephytoene diphosphate	RVCNKTPCHZNAAO-QKUGLALCSA-N	C40H68O7P2	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C1C(COP(O)(=O)OP(O)(O)=O)C1(C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	722.91124		chebi:36782		formula	C40H68O7P2
chebi:32744				L-selenocysteinium		C3H8NO2Se	ZKZBPNGNEQAJSX-REOHCLBHSA-O	169.06116	(1R)-1-carboxy-2-selanylethanaminium	L-selenocysteinium	InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m0/s1	L-selenocysteine cation	[NH3+][C@@H](C[SeH])C(O)=O		chebi:32754		formula	C3H8NO2Se
chebi:722				11-O-Demethylpradimicinone II		InChI=1S/C27H21NO12/c1-6-3-9-14(21(33)12(6)26(38)28-7(2)27(39)40)15-16(25(37)20(9)32)24(36)18-17(23(15)35)19(31)10-4-8(29)5-11(30)13(10)22(18)34/h3-5,7,20,25,29-30,32-33,35-37H,1-2H3,(H,28,38)(H,39,40)/t7?,20-,25-/m0/s1	CC(NC(=O)c1c(C)cc2[C@H](O)[C@@H](O)c3c(O)c4C(=O)c5c(O)cc(O)cc5C(=O)c4c(O)c3-c2c1O)C(O)=O	11-O-Demethylpradimicinone II	551.456	C27H21NO12	Benamicin C	ZYIREGFVRPWOMN-MAVRXOSISA-N		chebi:25830		kegg	C06778;	;formula	C27H21NO12
chebi:44981		chebi:44979	chebi:32974		3-hydroxypropyl dihydrogen phosphate		3-hydroxypropyl dihydrogen phosphate	C3H9O5P	PHOSPHORIC ACID MONO-(3-HYDROXY-PROPYL) ESTER	156.07432	OCCCOP(O)(O)=O	3-hydroxypropane-1-phosphate	1,3-propanediol, mono(dihydrogen phosphate)	InChI=1S/C3H9O5P/c4-2-1-3-8-9(5,6)7/h4H,1-3H2,(H2,5,6,7)	HYCSHFLKPSMPGO-UHFFFAOYSA-N				beilstein	1705126;	;cas	13507-42-1;	;pdbechem	PDI;	;formula	C3H9O5P	156.07432
chebi:64079				(1R,3S)-3-(adamantan-1-yl)-1-(ammoniomethyl)-3,4-dihydroisochromene-5,6-diol(1+)		[NH3+]C[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2	A 77636(1+)	A 77636 cation	[(1R,3S)-3-(adamantan-1-yl)-5,6-dihydroxy-3,4-dihydro-1H-isochromen-1-yl]methanaminium	C20H28NO3	QLJOSZATCBCBDR-DFKUFRTHSA-O	330.44120	InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/p+1/t11?,12?,13?,17-,18-,20?/m0/s1				formula	C20H28NO3
chebi:65429		chebi:69610		ardisianoside E		931.11140	QMDCUVOUEVYVPH-CDLHYRBUSA-N	(3beta,16alpha)-16,30-dihydroxy-13,28-epoxyoleanan-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside	InChI=1S/C47H78O18/c1-41(2)25-7-11-44(5)26(8-12-47-27-15-42(3,20-50)13-14-46(27,21-60-47)28(51)16-45(44,47)6)43(25,4)10-9-29(41)64-40-37(65-39-36(58)34(56)31(53)23(18-49)62-39)32(54)24(19-59-40)63-38-35(57)33(55)30(52)22(17-48)61-38/h22-40,48-58H,7-21H2,1-6H3/t22-,23-,24+,25+,26-,27-,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,42+,43+,44-,45+,46-,47+/m1/s1	[H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC[C@]35OC[C@@]6(CC[C@](C)(CO)C[C@@]36[H])[C@H](O)C[C@@]45C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C47H78O18		chebi:35681	chebi:37407		reaxys	11058766;	;formula	C47H78O18;	;pmid	17243725	21928797
chebi:98241				N-[(2R,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclohexanecarboxamide		CCS(=O)(=O)NCC[C@@H]1CC[C@H]([C@@H](O1)CO)NC(=O)C2CCCCC2	376.513	NFMKQITUWMOCLJ-XHSDSOJGSA-N	C17H32N2O5S	InChI=1S/C17H32N2O5S/c1-2-25(22,23)18-11-10-14-8-9-15(16(12-20)24-14)19-17(21)13-6-4-3-5-7-13/h13-16,18,20H,2-12H2,1H3,(H,19,21)/t14-,15+,16-/m0/s1				lincs	LSM-9620;	;formula	C17H32N2O5S
chebi:133170				quininib		C1=2C(C=CC=C1)=NC(=CC2)/C=C/C=3C(=CC=CC3)O	2-[(E)-2-(quinolin-2-yl)vinyl]phenol	247.292	InChI=1S/C17H13NO/c19-17-8-4-2-6-14(17)10-12-15-11-9-13-5-1-3-7-16(13)18-15/h1-12,19H/b12-10+	NXNDEWNGCMCWMA-ZRDIBKRKSA-N	C17H13NO		chebi:26800		cas	1379458-56-6;	;pmid	26846851;	;formula	C17H13NO
chebi:46860				cinchomeronic acid		InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)	OC(=O)c1ccncc1C(O)=O	pyridine-3,4-dicarboxylic acid	3,4-pyridinedicarboxylic acid	MUYSADWCWFFZKR-UHFFFAOYSA-N	Cinchomeronic acid	C7H5NO4	167.11894		chebi:36112		beilstein	137242;	;cas	490-11-9;	;gmelin	487254;	;formula	C7H5NO4
chebi:96874				1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		YYALKDZNPSDWDC-NPPFBWRTSA-N	488.581	InChI=1S/C24H36N6O5/c1-17-12-30(18(2)15-31)23(32)9-6-10-29-13-20(26-27-29)16-35-22(17)14-28(3)24(33)25-19-7-5-8-21(11-19)34-4/h5,7-8,11,13,17-18,22,31H,6,9-10,12,14-16H2,1-4H3,(H,25,33)/t17-,18-,22+/m0/s1	C24H36N6O5	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8253;	;formula	C24H36N6O5
chebi:58278				D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate(2-)		O[C@H](COP([O-])([O-])=O)[C@@H](O)c1c[nH]cn1	D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate dianion	C6H9N2O6P	D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate	InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/p-2/t5-,6+/m1/s1	236.11920	(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propyl phosphate	HFYBTHCYPKEDQQ-RITPCOANSA-L				formula	C6H9N2O6P
chebi:88516				DG(18:0/20:1(11Z)/0:0)		DAG(18:0/20:1)	Diacylglycerol	Diglyceride	InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,39,42H,3-16,18,20-38H2,1-2H3/b19-17-/t39-/m0/s1	(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (11Z)-icos-11-enoate	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])O	DG(18:0/20:1)	DG(18:0/20:1w9)	Diacylglycerol(18:0/20:1n9)	1-Stearoyl-2-eicosenoyl-sn-glycerol	Diacylglycerol(38:1)	651.057	DG(38:1)	DAG(38:1)	DAG(18:0/20:1n9)	C41H78O5	Diacylglycerol(18:0/20:1w9)	Diacylglycerol(18:0/20:1)	DAG(18:0/20:1w9)	KMWDOOIYMHAOTF-IYXMMJGVSA-N	DG(18:0/20:1n9)		chebi:18035		hmdb	HMDB07166;	;pmid	20671299;	;formula	C41H78O5;	;metacyc	DIACYLGLYCEROL
chebi:127753				1-[(1S)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone		C28H34ClN3O3	InChI=1S/C28H34ClN3O3/c1-3-4-25(34)31-13-11-28(12-14-31)18-32(16-19-5-7-20(29)8-6-19)24(17-33)27-26(28)22-10-9-21(35-2)15-23(22)30-27/h5-10,15,24,30,33H,3-4,11-14,16-18H2,1-2H3/t24-/m1/s1	OHZXSSJFQXFGJA-XMMPIXPASA-N	496.042	CCCC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=C(C=C5)Cl				lincs	LSM-39310;	;formula	C28H34ClN3O3
chebi:125764				[(3aS,4S,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone		C25H22F2N2O2	InChI=1S/C25H22F2N2O2/c26-17-5-3-4-16(12-17)25(31)29-11-10-19-23(14-30)28-22-9-8-15(13-20(22)24(19)29)18-6-1-2-7-21(18)27/h1-9,12-13,19,23-24,28,30H,10-11,14H2/t19-,23+,24-/m0/s1	C1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=CC=C4F)CO)C(=O)C5=CC(=CC=C5)F	CLIVIFLLNNUVCZ-IEXUWNMDSA-N	420.452				lincs	LSM-37333;	;formula	C25H22F2N2O2
chebi:24576				hexaric acid anion		hexarates	hexaric acid anions	hexarate		chebi:22289		formula	
chebi:88479				DG(16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)		Diacylglycerol	Diacylglycerol(16:1w7/22:5w3)	Diglyceride	DG(38:6)	DAG(16:1/22:5)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	DAG(16:1n7/22:5n3)	1-Palmitoleoyl-2-docosapentaenoyl-sn-glycerol	Diacylglycerol(38:6)	(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24,26,39,42H,3-4,6,8-10,12,15,19,22-23,25,27-38H2,1-2H3/b7-5-,13-11-,16-14-,18-17-,21-20-,26-24-/t39-/m0/s1	Diacylglycerol(16:1/22:5)	DAG(16:1w7/22:5w3)	DG(16:1n7/22:5n3)	DG(16:1w7/22:5w3)	640.977	DAG(38:6)	ZLRHCSCBOSNBCZ-BLHWWIFISA-N	DG(16:1/22:5)	C41H68O5	Diacylglycerol(16:1n7/22:5n3)		chebi:18035		hmdb	HMDB07149;	;pmid	20671299;	;formula	C41H68O5
chebi:7814				2-oxaloglutaric acid		InChI=1S/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3H,1-2H2,(H,8,9)(H,11,12)(H,13,14)	OC(=O)CCC(C(O)=O)C(=O)C(O)=O	1-oxobutane-1,2,4-tricarboxylic acid	Oxaloglutarate	204.13422	C7H8O7	PYOHERBGXSPHQI-UHFFFAOYSA-N		chebi:27093		kegg	C05533;	;formula	C7H8O7
chebi:59221				beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp		InChI=1S/C56H92N4O42/c1-14(68)57-27-18(72)5-55(53(86)87,99-44(27)31(76)20(74)7-61)101-46-38(83)51(95-40-24(11-65)90-48(85)37(82)36(40)81)93-26(13-67)42(46)97-50-30(60-17(4)71)43(34(79)23(10-64)92-50)98-52-39(84)47(41(25(12-66)94-52)96-49-29(59-16(3)70)35(80)33(78)22(9-63)91-49)102-56(54(88)89)6-19(73)28(58-15(2)69)45(100-56)32(77)21(75)8-62/h18-52,61-67,72-85H,5-13H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,86,87)(H,88,89)/t18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-/m0/s1	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO	GalNAc-GD1a carbohydrate moiety	GalNAcbeta(Neu5Acalpha2-3)Galbeta1-3GalNAcbeta1-4(Neu5Acalpha2-3)Galbeta1-4Glcbeta	1493.33130	beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc	C56H92N4O42	CCMSKXCJWXHQAI-VRYPMZJXSA-N	N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucose	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose				formula	C56H92N4O42
chebi:95087				2-[[[4-hydroxy-2-oxo-1-(phenylmethyl)-3-quinolinyl]-oxomethyl]amino]acetic acid		352.341	CAOSCCRYLYQBES-UHFFFAOYSA-N	C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)C(=O)NCC(=O)O)O	C19H16N2O5	InChI=1S/C19H16N2O5/c22-15(23)10-20-18(25)16-17(24)13-8-4-5-9-14(13)21(19(16)26)11-12-6-2-1-3-7-12/h1-9,24H,10-11H2,(H,20,25)(H,22,23)				lincs	LSM-6339;	;formula	C19H16N2O5
chebi:114416				N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[[4-propyl-5-(2-pyridinyl)-1,2,4-triazol-3-yl]thio]acetamide		C20H19N7OS2	InChI=1S/C20H19N7OS2/c1-2-12-27-17(15-10-6-7-11-21-15)23-26-20(27)29-13-16(28)22-19-25-24-18(30-19)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,22,25,28)	AEINRCKWDKCKJY-UHFFFAOYSA-N	437.544	CCCN1C(=NN=C1SCC(=O)NC2=NN=C(S2)C3=CC=CC=C3)C4=CC=CC=N4				lincs	LSM-25877;	;formula	C20H19N7OS2
chebi:66904				2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside		InChI=1S/C21H22O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-10-6-14(26)17(15(27)7-10)12(24)4-2-9-1-3-11(23)13(25)5-9/h1-7,16,18-23,25-30H,8H2/b4-2+/t16-,18-,19+,20-,21-/m1/s1	2',3,4,4',6'-Pentahydroxychalcone 4'-O-glucoside	4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3,5-dihydroxyphenyl beta-D-glucopyranoside	OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)\\C=C\\c3ccc(O)c(O)c3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	C21H22O11	PHC 4'-O-glucoside	450.39280	GZTXEEPKLNRIEL-LYXDKPSQSA-N		chebi:22798		metacyc	CPD-8633;	;kegg	C16408;	;pmid	16832053;	;formula	C21H22O11;	;reaxys	1303162
chebi:129565				(6S,7R,8S)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		447.527	InChI=1S/C26H29N3O4/c1-17(2)8-9-18-10-12-19(13-11-18)25-21-14-28(15-24(31)29(21)22(25)16-30)26(32)27-20-6-4-5-7-23(20)33-3/h4-7,10-13,17,21-22,25,30H,14-16H2,1-3H3,(H,27,32)/t21-,22-,25-/m1/s1	CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4OC	HGEDECRDPWELMS-TZBSWOFLSA-N	C26H29N3O4				lincs	LSM-41116;	;formula	C26H29N3O4
chebi:48408		chebi:48389	chebi:31579		ethyl vanillin		ethyl protal	3-ethoxyprotocatechualdehyde	bourbonal	3-ethoxy-4-hydroxybenzaldehyde	2-Ethoxy-4-formylphenol	Ethyl vanillin	vanilal	C9H10O3	CBOQJANXLMLOSS-UHFFFAOYSA-N	InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3	[H]C(=O)c1ccc(O)c(OCC)c1	4-hydroxy-3-ethoxybenzaldehyde	166.17390		chebi:35618	chebi:22698		wikipedia	Ethylvanillin;	;beilstein	1073761;	;kegg	D01086;	;hmdb	HMDB29665;	;formula	C9H10O3	166.17390;	;cas	121-32-4;	;patent	WO2011042365	CN101417931;	;reaxys	1073761;	;pmid	22146718	20195833	3160401
chebi:46539				[(2R,3S)-3-hydroxypyrrolidin-2-yl]methyl dihydrogen phosphate		C5H12NO5P	[(2R,3S)-3-hydroxypyrrolidin-2-yl]methyl dihydrogen phosphate	[H]O[C@@]1([H])C([H])([H])C([H])([H])N([H])[C@]1([H])C([H])([H])OP(=O)(O[H])O[H]	3-HYDROXY-PYRROLIDIN-2-YLMETHYL-MONOPHOSPHATE GROUP	MEWWGEMXBXQSAB-UHNVWZDZSA-N	197.12628	InChI=1S/C5H12NO5P/c7-5-1-2-6-4(5)3-11-12(8,9)10/h4-7H,1-3H2,(H2,8,9,10)/t4-,5+/m1/s1				pdbechem	YRR;	;formula	C5H12NO5P
chebi:53339				olefinic fatty acid				chebi:27208		pmid	832335;	;formula	
chebi:60471				dUDP(3-)		dUDP	385.13800	O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O	2'-deoxy-5'-O-[(phosphonatooxy)phosphinato]uridine	dUDP trianion	2'-deoxyuridine 5'-diphosphate(3-)	2'-deoxyuridine 5'-diphosphate trianion	InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1	C9H11N2O11P2	QHWZTVCCBMIIKE-SHYZEUOFSA-K				formula	C9H11N2O11P2
chebi:110877				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		C31H47N3O6S	589.789	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C	InChI=1S/C31H47N3O6S/c1-22-11-14-27(15-12-22)41(37,38)33(7)20-30-23(2)19-34(24(3)21-35)31(36)28-18-26(32(5)6)13-16-29(28)40-25(4)10-8-9-17-39-30/h11-16,18,23-25,30,35H,8-10,17,19-21H2,1-7H3/t23-,24+,25+,30+/m0/s1	HYZLHQOJAWWHRH-RZDWVWPCSA-N		chebi:24995		lincs	LSM-22321;	;formula	C31H47N3O6S
chebi:99075				2-[(2R,3R,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide		C21H22Cl2N2O5S	485.383	InChI=1S/C21H22Cl2N2O5S/c22-17-8-6-14(10-18(17)23)12-24-21(27)11-15-7-9-19(20(13-26)30-15)25-31(28,29)16-4-2-1-3-5-16/h1-10,15,19-20,25-26H,11-13H2,(H,24,27)/t15-,19+,20-/m0/s1	LRDWIZFOJOHHOT-BEVDRBHNSA-N	C1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl		chebi:35358		lincs	LSM-10454;	;formula	C21H22Cl2N2O5S
chebi:122206				4-methyl-2-[[3-(5-methyl-2-furanyl)-1-oxoprop-2-enyl]amino]-5-thiazolecarboxylic acid methyl ester		306.339	CC1=CC=C(O1)C=CC(=O)NC2=NC(=C(S2)C(=O)OC)C	C14H14N2O4S	InChI=1S/C14H14N2O4S/c1-8-4-5-10(20-8)6-7-11(17)16-14-15-9(2)12(21-14)13(18)19-3/h4-7H,1-3H3,(H,15,16,17)	BNCXYFFLKDHSRU-UHFFFAOYSA-N		chebi:33859		lincs	LSM-33649;	;formula	C14H14N2O4S
chebi:84793				trans-dec-3-enoyl-CoA(4-)		915.73800	C31H48N7O17P3S	CQGVNMQHZQJNII-ZJZQAHHTSA-J	(3E)-decenoyl-CoA	CCCCCC\\C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h9-10,18-20,24-26,30,41-42H,4-8,11-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b10-9+/t20-,24-,25-,26+,30-/m1/s1		chebi:90546	chebi:85493	chebi:58521		formula	C31H48N7O17P3S
chebi:121364				3-(2-chloro-6-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydroisoxazole-5-carboxamide		CC1=CC(=C(C=C1)O)NC(=O)C2CC(=NO2)C3=C(C=CC=C3Cl)F	348.757	UNGVZHSKMJVWOJ-UHFFFAOYSA-N	C17H14ClFN2O3	InChI=1S/C17H14ClFN2O3/c1-9-5-6-14(22)12(7-9)20-17(23)15-8-13(21-24-15)16-10(18)3-2-4-11(16)19/h2-7,15,22H,8H2,1H3,(H,20,23)		chebi:13248		lincs	LSM-32807;	;formula	C17H14ClFN2O3
chebi:19373				2,5-dichloro-4-oxohex-2-enedioate(2-)		C6H2Cl2O5	2,5-dichloro-4-oxohex-2-enedioate dianion	224.98248	InChI=1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/p-2	PLPVRWUZGSFJJB-UHFFFAOYSA-L	[H]C(C(=O)C(Cl)C([O-])=O)=C(Cl)C([O-])=O	2,5-dichloro-4-oxohex-2-enedioate		chebi:36147		um-bbd_compid	c0489;	;kegg	C12835;	;formula	C6H2Cl2O5
chebi:76117				cis-ferulic acid		(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	C10H10O4	COc1cc(\\C=C/C(O)=O)ccc1O	194.18400	InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3-	KSEBMYQBYZTDHS-HYXAFXHYSA-N		chebi:24031		agr	IND93026950;	;cba	464322;	;formula	C10H10O4;	;cas	1014-83-1;	;pmid	15864784	12631416;	;reaxys	2212757
chebi:92937				1-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione		LUHNHJZWUYWOMX-UHFFFAOYSA-N	432.781	InChI=1S/C21H12ClF3N2O3/c22-18-8-5-14(10-26-18)13-3-1-12(2-4-13)11-27-17-7-6-15(30-21(23,24)25)9-16(17)19(28)20(27)29/h1-10H,11H2	C21H12ClF3N2O3	C1=CC(=CC=C1CN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O)C4=CN=C(C=C4)Cl				lincs	LSM-3189;	;formula	C21H12ClF3N2O3
chebi:100505				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	InChI=1S/C28H34N2O6/c1-17(18-5-3-2-4-6-18)29-26(32)15-21-14-23-22-13-20(30-28(33)19-9-11-34-12-10-19)7-8-24(22)36-27(23)25(16-31)35-21/h2-8,13,17,19,21,23,25,27,31H,9-12,14-16H2,1H3,(H,29,32)(H,30,33)/t17-,21-,23-,25-,27+/m1/s1	ISBRQPNQXSURAN-DJILIAROSA-N	C28H34N2O6	494.580				lincs	LSM-11879;	;formula	C28H34N2O6
chebi:111469				N-[anilino(sulfanylidene)methyl]-5-bromo-2-furancarboxamide		InChI=1S/C12H9BrN2O2S/c13-10-7-6-9(17-10)11(16)15-12(18)14-8-4-2-1-3-5-8/h1-7H,(H2,14,15,16,18)	325.182	UDPRZVCDOIRPSE-UHFFFAOYSA-N	C1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=C(O2)Br	C12H9BrN2O2S				lincs	LSM-22925;	;formula	C12H9BrN2O2S
chebi:99455				N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(3-propan-2-ylanilino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxybenzamide		CZPFECWBXJGFTP-PZZFJYTRSA-N	CC(C)C1=CC(=CC=C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=CC=CC=C5OC)C(=O)N3C	C33H37N3O6	571.665	InChI=1S/C33H37N3O6/c1-20(2)21-8-7-9-22(16-21)34-31(37)18-24-13-14-27-30(42-24)19-41-29-15-12-23(17-26(29)33(39)36(27)3)35-32(38)25-10-5-6-11-28(25)40-4/h5-12,15-17,20,24,27,30H,13-14,18-19H2,1-4H3,(H,34,37)(H,35,38)/t24-,27+,30-/m1/s1		chebi:22702		lincs	LSM-10834;	;formula	C33H37N3O6
chebi:70124				(2'S)-Hydroxy-(11S,12R)-dihydrostemofoline, (rel)-		[H][C@]12C[C@]3([H])N4CC[C@@]([H])([C@@]5(O1)O[C@@]([H])([C@@H](C)[C@]35[H])[C@@]1([H])OC(=O)C(C)=C1OC)[C@@]24C[C@@H](O)CC	405.48460	C22H31NO6	InChI=1S/C22H31NO6/c1-5-12(24)9-21-14-6-7-23(21)13-8-15(21)28-22(14)16(13)10(2)18(29-22)19-17(26-4)11(3)20(25)27-19/h10,12-16,18-19,24H,5-9H2,1-4H3/t10-,12-,13-,14+,15-,16+,18-,19-,21-,22+/m0/s1	LZIYZPJJVMGBPX-IWWHZBOVSA-N				pmid	21126060;	;formula	C22H31NO6
chebi:111873				N-[(5R,6R,9S)-8-[cyclobutyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		CAPXFCIRSRTCCK-VVBPWWLESA-N	C24H35N3O5	445.553	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCC3	InChI=1S/C24H35N3O5/c1-15-12-27(23(29)18-7-6-8-18)16(2)14-32-21-11-19(25-17(3)28)9-10-20(21)24(30)26(4)13-22(15)31-5/h9-11,15-16,18,22H,6-8,12-14H2,1-5H3,(H,25,28)/t15-,16+,22+/m1/s1		chebi:24995		lincs	LSM-23286;	;formula	C24H35N3O5
chebi:91460				KN-93		N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide	C26H29ClN2O4S	KN 93	KN93	501.039	N-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide		chebi:15734	chebi:35358	chebi:25235		cas	139298-40-1;	;pmid	17457979	25937575	23983471	10712242	25498987	24829059	24142712	26024774	26463508	9864285	1662507	24836181	16368898	25206480;	;formula	C26H29ClN2O4S;	;reaxys	8359108
chebi:71386				N-(2-hydroxypentacosanoyl)-15-methylhexadecasphing-4-enine		CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]-2-hydroxypentacosanamide	666.11270	C42H83NO4	InChI=1S/C42H83NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-36-41(46)42(47)43-39(37-44)40(45)35-32-29-26-24-21-22-25-28-31-34-38(2)3/h32,35,38-41,44-46H,4-31,33-34,36-37H2,1-3H3,(H,43,47)/b35-32+/t39-,40+,41?/m0/s1	DNHYUZGAHLGOLG-FTDUBDKJSA-N		chebi:70846		formula	C42H83NO4
chebi:109435				8-hydroxy-2-quinolinecarboxylic acid		189.168	InChI=1S/C10H7NO3/c12-8-3-1-2-6-4-5-7(10(13)14)11-9(6)8/h1-5,12H,(H,13,14)	C1=CC2=C(C(=C1)O)N=C(C=C2)C(=O)O	UHBIKXOBLZWFKM-UHFFFAOYSA-N	C10H7NO3				lincs	LSM-20833;	;formula	C10H7NO3
chebi:31849				Milacainide tartrate		C19H25N3O.C4H6O6	Milacainide tartrate				cas	141725-10-2;	;kegg	D01852;	;formula	C19H25N3O.C4H6O6
chebi:107480				6-amino-3-methyl-4-(2-methylpropyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile		CC1=C2C(C(=C(OC2=NN1)N)C#N)CC(C)C	C12H16N4O	PGBUKEQJTAYWET-UHFFFAOYSA-N	InChI=1S/C12H16N4O/c1-6(2)4-8-9(5-13)11(14)17-12-10(8)7(3)15-16-12/h6,8H,4,14H2,1-3H3,(H,15,16)	232.282				lincs	LSM-18835;	;formula	C12H16N4O
chebi:103152				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		530.570	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	C30H30N2O7	InChI=1S/C30H30N2O7/c1-17(18-5-3-2-4-6-18)31-28(34)14-21-13-23-22-12-20(8-10-24(22)39-29(23)27(15-33)38-21)32-30(35)19-7-9-25-26(11-19)37-16-36-25/h2-12,17,21,23,27,29,33H,13-16H2,1H3,(H,31,34)(H,32,35)/t17-,21-,23+,27-,29-/m1/s1	PKVMSJKEIKOOIO-QCDCGYHRSA-N				lincs	LSM-14497;	;formula	C30H30N2O7
chebi:117089				N-[4-[[[[oxo(thiophen-2-yl)methyl]amino]-sulfanylidenemethyl]amino]phenyl]-2-furancarboxamide		C1=COC(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC(=O)C3=CC=CS3	371.436	InChI=1S/C17H13N3O3S2/c21-15(13-3-1-9-23-13)18-11-5-7-12(8-6-11)19-17(24)20-16(22)14-4-2-10-25-14/h1-10H,(H,18,21)(H2,19,20,22,24)	HDCMQOAMCVCDEM-UHFFFAOYSA-N	C17H13N3O3S2				lincs	LSM-28536;	;formula	C17H13N3O3S2
chebi:103935				2-[[[2-(2-methoxyphenyl)ethylamino]-oxomethyl]amino]benzoic acid methyl ester		BWRNPKGXNGYUDS-UHFFFAOYSA-N	COC1=CC=CC=C1CCNC(=O)NC2=CC=CC=C2C(=O)OC	C18H20N2O4	InChI=1S/C18H20N2O4/c1-23-16-10-6-3-7-13(16)11-12-19-18(22)20-15-9-5-4-8-14(15)17(21)24-2/h3-10H,11-12H2,1-2H3,(H2,19,20,22)	328.363		chebi:36054		lincs	LSM-15288;	;formula	C18H20N2O4
chebi:78329				13,14-dihydrolipoxin A4(1-)		(5S,6R,15S)-trihydroxy-(7E,9E,11Z)-eicosatrienoate	CCCCC[C@H](O)CC\\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O	(5S,6R,7E,9E,11Z,15S)-5,6,15-trihydroxyicosa-7,9,11-trienoate	353.47360	WRFBDEURXXFJRY-ZREXUFMBSA-M	C20H33O5	InChI=1S/C20H34O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,10,14,17-19,21-23H,2-3,8-9,11-13,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,14-10+/t17-,18+,19-/m0/s1		chebi:76567	chebi:59835	chebi:62937	chebi:57560		pmid	10837478;	;formula	C20H33O5
chebi:99794				1-(3-fluorophenyl)-3-[(4S,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C27H35FN4O6/c1-17-13-32(25(33)16-36-4)18(2)15-38-23-10-9-21(12-22(23)26(34)31(3)14-24(17)37-5)30-27(35)29-20-8-6-7-19(28)11-20/h6-12,17-18,24H,13-16H2,1-5H3,(H2,29,30,35)/t17-,18+,24+/m1/s1	C27H35FN4O6	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	ZQFWKBSGTDYKBN-YTZAWJCFSA-N	530.589		chebi:24995		lincs	LSM-11173;	;formula	C27H35FN4O6
chebi:85453				O-(hydroxytetradecadienoyl)-L-carnitine		C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O	C21H37NO5	O-(hydroxytetradecadienoyl)-(R)-carnitines	O-(hydroxytetradecadienoyl)-(R)-carnitine	O-(hydroxytetradecadienoyl)-L-carnitines	383.52218		chebi:75659	chebi:86070		formula	C21H37NO5
chebi:99654				LSM-11033		InChI=1S/C29H36N4O5/c1-18-14-33(19(2)16-34)28(35)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-37-26(18)15-32(5)29(36)30-27-20(3)31-38-21(27)4/h6-13,18-19,26,34H,14-17H2,1-5H3,(H,30,36)/t18-,19-,26+/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@@H](C)CO	C29H36N4O5	SNXQORXMPHKSCQ-LZJCXSABSA-N	520.621				lincs	LSM-11033;	;formula	C29H36N4O5
chebi:58037				O-demethylpuromycin(1+)		O-demethylpuromycin cation	InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/p+1/t13-,14+,15+,17+,21+/m0/s1	NVZJDPXVSWFFJJ-YXDKPKCJSA-O	3'-deoxy-N,N-dimethyl-3'-(L-tyrosiniumamido)adenosine	458.49090	O-demethylpuromycin	C21H28N7O5	CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)[C@H]1O				formula	C21H28N7O5
chebi:28162		chebi:43440	chebi:579	chebi:18975		3-(indol-3-yl)propyl phosphate		255.20690	C11H14NO4P	Indolepropanol phosphate	1-(Indol-3-yl)propanol 3-phosphate	3-(1H-indol-3-yl)propyl dihydrogen phosphate	NKEZSFZOUIIZFL-UHFFFAOYSA-N	Indole propanol phosphate	OP(O)(=O)OCCCc1c[nH]c2ccccc12	INDOLE-3-PROPANOL PHOSPHATE	InChI=1S/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)				cas	40716-80-1;	;pdbechem	IPL;	;kegg	C04229;	;formula	C11H14NO4P;	;beilstein	1475591;	;drugbank	DB03171
chebi:30100				hydrazine-1,2-diide		diazane-1,2-diide	30.02936	[HNNH](2-)	HNNH(2-)	H2N2	[NH-][NH-]	InChI=1S/H2N2/c1-2/h1-2H/q-2	hydrazine-1,2-diide	UHLWSQSGFMSSAR-UHFFFAOYSA-N				formula	H2N2
chebi:88497				DG(16:1(9Z)/18:3(9Z,12Z,15Z)/0:0)		DAG(34:4)	C37H64O5	DAG(16:1w7/18:3w3)	Diacylglycerol(16:1n7/18:3n3)	588.902	Diacylglycerol	Diglyceride	Diacylglycerol(16:1/18:3)	DG(34:4)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	DAG(16:1n7/18:3n3)	(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	1-Palmitoleoyl-2-a-linolenoyl-sn-glycerol	Diacylglycerol(34:4)	DG(16:1n7/18:3n3)	DG(16:1w7/18:3w3)	1-Palmitoleoyl-2-alpha-linolenoyl-sn-glycerol	Diacylglycerol(16:1w7/18:3w3)	DAG(16:1/18:3)	DG(16:1/18:3)	UUPFPLJLQPYEKS-BTMLKTQRSA-N	InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,35,38H,3-4,6,8-10,12,15,19-34H2,1-2H3/b7-5-,13-11-,16-14-,18-17-/t35-/m0/s1		chebi:18035		hmdb	HMDB07134;	;pmid	20671299;	;formula	C37H64O5
chebi:94464				9-(3-hydroxy-2,6,6-trimethyl-1-cyclohexenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid		CC1=C(C(CCC1O)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C	C20H28O3	InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)	KGUMXGDKXYTTEY-UHFFFAOYSA-N	316.435				lincs	LSM-5191;	;formula	C20H28O3
chebi:97100				(2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-7-(4-methoxyphenyl)-1-methylsulfonyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		MYJOCAZVFWJZEW-KRXUUXHPSA-N	InChI=1S/C24H29N3O6S/c1-33-16-8-6-14(7-9-16)17-10-11-20-21-18(12-26(20)24(17)30)19(13-28)22(27(21)34(2,31)32)23(29)25-15-4-3-5-15/h6-11,15,18-19,21-22,28H,3-5,12-13H2,1-2H3,(H,25,29)/t18-,19-,21+,22-/m1/s1	C24H29N3O6S	487.571	COC1=CC=C(C=C1)C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4S(=O)(=O)C)C(=O)NC5CCC5)CO				lincs	LSM-8479;	;formula	C24H29N3O6S
chebi:84242				3,7-dimethyl-3-octanol		3,7-dimethyloctan-3-ol	CCC(C)(O)CCCC(C)C	158.28110	C10H22O	InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3	tetrahydrolinalool	DLHQZZUEERVIGQ-UHFFFAOYSA-N		chebi:50584	chebi:24026	chebi:26878		cas	78-69-3;	;reaxys	1719622;	;formula	C10H22O;	;pmid	25518943
chebi:94526				3,5,5-trimethyloxazolidine-2,4-dione		InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3	C6H9NO3	IRYJRGCIQBGHIV-UHFFFAOYSA-N	143.141	CC1(C(=O)N(C(=O)O1)C)C				lincs	LSM-5345;	;formula	C6H9NO3
chebi:31000				docosan-1-ol		docosanol	docosyl alcohol	n-docosanol	C22H46O	Tadenan	behenic alcohol	docosan-1-ol	Abreva	NOPFSRXAKWQILS-UHFFFAOYSA-N	InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3	326.60004	1-docosanol	behenyl alcohol	CCCCCCCCCCCCCCCCCCCCCCO		chebi:77396	chebi:78140		wikipedia	Docosanol;	;beilstein	1770470;	;hmdb	HMDB14770;	;formula	C22H46O;	;patent	GB2484201	US2011146702;	;cas	661-19-8	30303-65-2;	;drugbank	DB00632;	;lipid_maps_instance	LMFA05000008;	;pmid	12383720	17055542	12383719	12367721;	;reaxys	1770470
chebi:7347				2-trimethylaminoethylphosphonic acid		VCANKBLUHKRQLL-UHFFFAOYSA-O	N,N,N-trimethyl-2-aminoethylphosphonic acid	168.15130	InChI=1S/C5H14NO3P/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1	N,N,N-trimethyl-2-phosphonoethanaminium	C5H15NO3P	C[N+](C)(C)CCP(O)(O)=O		chebi:35267		kegg	C06459;	;reaxys	1776920;	;formula	C5H15NO3P
chebi:30677				chromocene		bis(eta(5)-cyclopentadienyl)chromium	OXPNGPODCRFNTM-UHFFFAOYSA-N	C12C3C4C5C1[Cr]23451234C5C1C2C3C45	bis(eta(5)-cyclopentadienyl)chromium(II)	InChI=1S/2C5H5.Cr/c2*1-2-4-5-3-1;/h2*1-5H;	C10H10Cr	chromocene	[Cr(eta(5)-C5H5)2]	182.18250				cas	1271-24-5;	;gmelin	3366;	;formula	C10H10Cr
chebi:122059				N-[2-(3-pyridinyl)-1,3-benzoxazol-5-yl]butanamide		281.310	C16H15N3O2	LOIKNWPFNIRTAC-UHFFFAOYSA-N	InChI=1S/C16H15N3O2/c1-2-4-15(20)18-12-6-7-14-13(9-12)19-16(21-14)11-5-3-8-17-10-11/h3,5-10H,2,4H2,1H3,(H,18,20)	CCCC(=O)NC1=CC2=C(C=C1)OC(=N2)C3=CN=CC=C3				lincs	LSM-33502;	;formula	C16H15N3O2
chebi:2575				Alizarin 2-methyl ether		Alizarin 2-methyl ether	254.238	InChI=1S/C15H10O4/c1-19-11-7-6-10-12(15(11)18)14(17)9-5-3-2-4-8(9)13(10)16/h2-7,18H,1H3	COc1ccc2C(=O)c3ccccc3C(=O)c2c1O	1-Hydroxy-2-methoxyanthraquinone	BYQWRZGQEZAOPQ-UHFFFAOYSA-N	C15H10O4		chebi:22580		cas	6003-11-8;	;kegg	C10291;	;knapsack	C00002786;	;formula	C15H10O4
chebi:310388		chebi:34641	chebi:271495		ciprofloxacin hydrochloride (anhydrous)		CIPROFLOXACIN HYDROCHLORIDE	1-Cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid; hydrochloride	1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid hydrochloride	InChI=1S/C17H18FN3O3.ClH/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;/h7-10,19H,1-6H2,(H,23,24);1H	1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid hydrochloride	C17H19ClFN3O3	1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid HCl	Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	ciprofloxacin HCl	ciprofloxacin hydrochloride (anh.)	DIOIOSKKIYDRIQ-UHFFFAOYSA-N	4-(3-Carboxy-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-quinolin-7-yl)-piperazin-1-ium; chloride	367.80200				cas	86483-48-9;	;beilstein	4627629;	;formula	C17H19ClFN3O3;	;drugbank	DB00537
chebi:128766				1-cyclohexyl-3-[(3R,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C36H60N4O5/c1-26-22-40(27(2)25-41)35(42)32-21-31(38-36(43)37-30-16-9-6-10-17-30)18-19-33(32)45-28(3)13-11-12-20-44-34(26)24-39(4)23-29-14-7-5-8-15-29/h18-19,21,26-30,34,41H,5-17,20,22-25H2,1-4H3,(H2,37,38,43)/t26-,27+,28-,34-/m1/s1	C36H60N4O5	HWJRKQFKDZCYLU-VTRVSUCGSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CCCCC4	628.887		chebi:24995		lincs	LSM-40319;	;formula	C36H60N4O5
chebi:15847		chebi:11403	chebi:851		2-(alpha-D-mannosyl)-D-glyceric acid		2-(alpha-D-mannosyl)-D-glyceric acid	C9H16O9	(2R)-3-hydroxy-2-(alpha-D-mannopyranosyloxy)propanoic acid	2-O-alpha-Mannosyl-D-glycerate	OC[C@H]1O[C@H](O[C@H](CO)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O	DDXCFDOPXBPUJC-SAYMMRJXSA-N	InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4-,5-,6+,7+,9-/m1/s1	268.21794	2(alpha-D-Mannosyl)-D-glycerate	alpha-Mannosylglycerate		chebi:60940		kegg	C11544;	;formula	C9H16O9
chebi:85412				mitomycin A		HYFMSAFINFJTFH-NGSRAFSJSA-N	InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m1/s1	C16H19N3O6	COC1=C(C)C(=O)C2=C([C@@H](COC(N)=O)[C@@]3(OC)[C@H]4N[C@H]4CN23)C1=O	HSDB 3418	[(1aS,8S,8aR,8bS)-6,8a-dimethoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate	NSC 75986	349.33860		chebi:25357	chebi:25698		formula	C16H19N3O6;	;cas	4055-39-4;	;reaxys	3633130;	;pmid	11529757	23639828	1458553	1905153;	;knapsack	C00018665;	;metacyc	CPD-17519
chebi:98828				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		454.516	ALLGXHRZPBERLG-SPKYLNSMSA-N	InChI=1S/C25H30N2O6/c1-15(16-6-4-3-5-7-16)26-23(29)12-18-11-20-19-10-17(27-24(30)14-31-2)8-9-21(19)33-25(20)22(13-28)32-18/h3-10,15,18,20,22,25,28H,11-14H2,1-2H3,(H,26,29)(H,27,30)/t15-,18+,20+,22+,25-/m0/s1	C25H30N2O6	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)COC				lincs	LSM-10207;	;formula	C25H30N2O6
chebi:102807				2-[(2R,4aS,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide		UIBIEJVTTJAUBZ-RGBPKTGBSA-N	C30H32ClN3O6S	598.112	InChI=1S/C30H32ClN3O6S/c1-19(20-6-4-3-5-7-20)32-29(35)17-23-11-14-26-28(40-23)18-39-27-15-10-22(16-25(27)30(36)34(26)2)33-41(37,38)24-12-8-21(31)9-13-24/h3-10,12-13,15-16,19,23,26,28,33H,11,14,17-18H2,1-2H3,(H,32,35)/t19-,23+,26-,28+/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC4=C(C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)Cl)C(=O)N3C		chebi:35358		lincs	LSM-14153;	;formula	C30H32ClN3O6S
chebi:117479				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		C24H35N3O6	InChI=1S/C24H35N3O6/c1-31-15-23(30)26-16-5-6-20-18(11-16)19-12-17(32-21(14-28)24(19)33-20)13-22(29)25-7-10-27-8-3-2-4-9-27/h5-6,11,17,19,21,24,28H,2-4,7-10,12-15H2,1H3,(H,25,29)(H,26,30)/t17-,19-,21+,24+/m0/s1	NDUFHUOGHUIKBH-NOOBJOLFSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCCN4CCCCC4	461.552				lincs	LSM-28928;	;formula	C24H35N3O6
chebi:133466				5alpha-pregnane-3,20beta-diol disulfate anion		5alpha-pregnane-3,20beta-diol disulfate anions	5alpha-pregnan-3(alpha or beta),20beta-diol disulfate		chebi:59696		formula	
chebi:78557				saturated fatty ester C38H76O2		C38H76O2	[*]C(=O)O[*]	565.00884		chebi:35748		formula	C38H76O2
chebi:67794				Blumeaene M		C20H30O6	366.44860	InChI=1S/C20H30O6/c1-10(2)13-9-14(25-17(22)18(5)12(4)26-18)19(6,23)20(24)8-7-11(3)15(20)16(13)21/h10,12-14,23-24H,7-9H2,1-6H3/t12?,13-,14+,18?,19+,20-/m0/s1	IKMKRVIHSCZYGK-UGUMGBLESA-N	CC(C)[C@@H]1C[C@@H](OC(=O)C2(C)OC2C)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O				pmid	21319848;	;formula	C20H30O6
chebi:68798				chaetoglobosin A		(1E,4S,5E,7R,9E,11aR,14S,14aR,15S,15aR,16bR)-7-hydroxy-14-(1H-indol-3-ylmethyl)-4,6,15,15a-tetramethyl-4,7,14,14a,15,15a,16a,16b-octahydro-3H-cyclotrideca[d]oxireno[f]isoindole-8,11,12(13H)-trione	InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29?,31+,32+/m0/s1	OUMWCYMRLMEZJH-NXWVEORGSA-N	C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\\C=C\\C[C@H](C)\\C=C(C)\\[C@@H](O)C(=O)\\C=C\\C2=O)C2O[C@]12C	C32H36N2O5	528.63860		chebi:32955		cas	50335-03-0;	;pmid	19246197	12483566	436014	23214998	23611317;	;formula	C32H36N2O5;	;reaxys	5787518
chebi:132695				phosphatidylinositol O-36:3(1-)		331.191	PI O-36:3	phosphatidylinositol O-36:3	Phosphatidylinositol(O-36:3)	C45H82O12P	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](CO*)O*)(=O)[O-])O	PI(O-36:3)		chebi:68491		formula	C45H82O12P
chebi:119688				2-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO	InChI=1S/C29H29FN4O4/c1-19-16-34(20(2)18-35)29(37)24-14-22(9-8-21-10-12-31-13-11-21)15-32-27(24)38-26(19)17-33(3)28(36)23-6-4-5-7-25(23)30/h4-7,10-15,19-20,26,35H,16-18H2,1-3H3/t19-,20+,26-/m1/s1	C29H29FN4O4	WLIQRYRMKDXINK-BVFVYWQFSA-N	516.564				lincs	LSM-31133;	;formula	C29H29FN4O4
chebi:119753				N-[[(2R,3S)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		UTNRSLHBUZLCKT-BSRJHKFKSA-N	InChI=1S/C26H37N3O5/c1-17-14-29(18(2)16-30)26(32)22-12-21(19-6-4-5-7-19)13-27-24(22)34-23(17)15-28(3)25(31)20-8-10-33-11-9-20/h6,12-13,17-18,20,23,30H,4-5,7-11,14-16H2,1-3H3/t17-,18-,23-/m0/s1	471.590	C26H37N3O5	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO		chebi:35618		lincs	LSM-31197;	;formula	C26H37N3O5
chebi:32690				D-argininium(2+)		[(1R)-1-carboxy-4-guanidiniobutyl]ammonium	NC(=[NH2+])NCCC[C@@H]([NH3+])C(O)=O	ODKSFYDXXFIFQN-SCSAIBSYSA-P	D-arginine dication	C6H16N4O2	InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2/t4-/m1/s1	D-argininium(2+)	D-argininediium	176.21700		chebi:32697		formula	C6H16N4O2
chebi:79394				indolmycin		(1R,5S)-(-)-5-(1-indol-3-ylethyl)-2-(methylamino)-2-oxazolin-4-one	InChI=1S/C14H15N3O2/c1-8(12-13(18)17-14(15-2)19-12)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,15,17,18)/t8-,12+/m1/s1	257.28780	C14H15N3O2	CNC1=NC(=O)[C@@H](O1)[C@H](C)c1c[nH]c2ccccc12	(5S)-5-[(1R)-1-(1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4(5H)-one	GNTVWGDQPXCYBV-PELKAZGASA-N	PA 155 A	PA-155-A	indolemycin	(-)-indolmycin	(5S,6R)-(-)-indolmycin				pmid	5095271	809439	11767081	786633	22500807	15243028	14436229	582120	14421508;	;formula	C14H15N3O2;	;cas	21200-24-8;	;patent	GB862685;	;metacyc	CPD0-920;	;knapsack	C00026624;	;reaxys	620840
chebi:35979				dioxo monocarboxylic acid anion		dioxo monocarboxylic acid anions		chebi:35902		
chebi:49299				D-fructofuranose 1,6-bisphosphate(4-)		D-fructose 1,6-bisphosphate	O[C@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O	D-fructofuranose 1,6-bisphosphate	C6H10O12P2	RNBGYGVWRKECFJ-VRPWFDPXSA-J	336.08392	1,6-di-O-phosphonato-D-fructofuranose	InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6?/m1/s1				reaxys	4827563;	;formula	C6H10O12P2
chebi:72890				cardiolipin 70:4(2-)		C79H144O17P2	CL 70:4		chebi:62237		pmid	19656950	18373617	18454555	16449763	18703489;	;formula	C79H144O17P2
chebi:131788				luzindole		292.376	C1=C2NC(=C(C2=CC=C1)CCNC(=O)C)CC=3C=CC=CC3	N-[2-(2-benzyl-1H-indol-3-yl)ethyl]acetamide	N-acetyl-2-benzyltryptamine	N-0774	2-Benzyl-N-acetyltryptamine	C19H20N2O	WVVXBPKOIZGVNS-UHFFFAOYSA-N	InChI=1S/C19H20N2O/c1-14(22)20-12-11-17-16-9-5-6-10-18(16)21-19(17)13-15-7-3-2-4-8-15/h2-10,21H,11-13H2,1H3,(H,20,22)	N 0774		chebi:22160		cas	117946-91-5;	;wikipedia	Luzindole;	;pmid	26729919	26686389	26899972	26864196	26641925	27025603	26867656	26884304;	;formula	C19H20N2O;	;reaxys	8156010
chebi:32905				hexafluoroethane		R-116	138.01182	perfluoroethane	InChI=1S/C2F6/c3-1(4,5)2(6,7)8	FC(F)(F)C(F)(F)F	WMIYKQLTONQJES-UHFFFAOYSA-N	1,1,1,2,2,2-hexafluoroethane	hexafluoroethane	C2F6				cas	76-16-4;	;beilstein	1740328;	;gmelin	82467;	;formula	C2F6
chebi:48315				triphosphate(3-)		H2O10P3	OP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O	InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-3	H2P3O10(3-)	254.93116	UNXRWKVEANCORM-UHFFFAOYSA-K	dihydrogen triphosphate				gmelin	330457;	;formula	H2O10P3
chebi:64785				[(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA(4-)		InChI=1S/C31H48N7O19P3S/c1-16-10-20(40)55-18(31(16,4)5)11-21(41)61-9-8-33-19(39)6-7-34-28(44)25(43)30(2,3)13-53-60(50,51)57-59(48,49)52-12-17-24(56-58(45,46)47)23(42)29(54-17)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17-18,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,39)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t17-,18-,23-,24-,25+,29-/m1/s1	QVDBPCIECHFDHZ-GBKDGTAPSA-J	C31H44N7O19P3S	CC1=CC(=O)O[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)C1(C)C	943.70300	[(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA		chebi:58342		pmid	22267661;	;formula	C31H44N7O19P3S
chebi:58743				13(2)-carboxypyropheophorbide a(2-)		576.64170	CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C([O-])=O)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C	C-13(2)-carboxypyropheophorbide a	C34H32N4O5	HSGTVFFMFUJNOZ-NFFVJZDFSA-L	InChI=1S/C34H34N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21/h7,11-13,16,20,30,35,38H,1,8-10H2,2-6H3,(H,39,40)(H,42,43)/p-2/b21-11-,22-12-,23-11-,24-13-,25-12-,26-13-,31-29-/t16-,20-,30+/m0/s1	(3S,4S,21R)-3-(2-carboxylatoethyl)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxophorbine-21-carboxylate				formula	C34H32N4O5
chebi:126729				LSM-38292		HLWQBWVHAFMNAR-STSQHVNTSA-N	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@@H](C)CO	490.589	InChI=1S/C25H31FN2O5S/c1-5-7-19-10-11-24-22(12-19)33-23(17(2)14-28(18(3)16-29)34(24,31)32)15-27(4)25(30)20-8-6-9-21(26)13-20/h5-13,17-18,23,29H,14-16H2,1-4H3/t17-,18+,23+/m1/s1	C25H31FN2O5S				lincs	LSM-38292;	;formula	C25H31FN2O5S
chebi:36425				8aH-carbazole		C1=CC2N=c3ccccc3=C2C=C1	RPQOUNREXIWOPP-UHFFFAOYSA-N	167.20660	InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,11H	C12H9N	8aH-carbazole		chebi:3391		beilstein	9477591;	;formula	C12H9N
chebi:98272				4-[3-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-(piperidine-1-carbonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]benzonitrile		CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)N5CCCCC5	556.721	InChI=1S/C32H36N4O3S/c1-32(2,3)40(39)36-21-26-19-27(31(38)35-15-5-4-6-16-35)34-30(29(26)28(36)14-17-37)25-9-7-8-24(18-25)23-12-10-22(20-33)11-13-23/h7-13,18-19,28,37H,4-6,14-17,21H2,1-3H3/t28-,40-/m0/s1	C32H36N4O3S	XBUYKONZLQYBJN-KJKFISAKSA-N		chebi:18379		lincs	LSM-9651;	;formula	C32H36N4O3S
chebi:75330				1-(2,4-dichlorobenzoyl)-1H-1,2,3-benzotriazole		ITSA-1	292.12000	Clc1ccc(c(Cl)c1)C(=O)n1nnc2ccccc12	N-(1H-benzotriazol-1-yl)-2,4-dichlorobenzamide	1H-benzotriazol-1-yl(2,4-dichlorophenyl)methanone	UVNLAUGZMOPBPR-UHFFFAOYSA-N	C13H7Cl2N3O	InChI=1S/C13H7Cl2N3O/c14-8-5-6-9(10(15)7-8)13(19)18-12-4-2-1-3-11(12)16-17-18/h1-7H		chebi:23697	chebi:22702		lincs	LSM-37000;	;formula	C13H7Cl2N3O
chebi:132392				neoeuonymine		NKTOESKXBIEREY-CFCLDRGZSA-N	C36H45NO17	C(=O)(C)OC[C@@]12[C@@H]([C@H](OC(C)=O)[C@@]3([C@@H](O)[C@@]42[C@@](O)([C@]([C@H](OC(C)=O)[C@@H]1OC(=O)C)(OC([C@H]([C@@H](C5=C(C=CC=N5)C(OC[C@]3(C)O4)=O)C)C)=O)[H])C)[H])OC(=O)C	InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-28-26(50-19(5)40)30(52-21(7)42)35(14-47-17(3)38)29(51-20(6)41)25(49-18(4)39)23-27(43)36(35,34(28,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,25-30,43,46H,13-14H2,1-9H3/t15-,16-,23+,25+,26-,27+,28-,29+,30-,33-,34-,35+,36-/m0/s1	763.740		chebi:25106	chebi:47622		cas	33510-25-7;	;reaxys	5418062;	;formula	C36H45NO17
chebi:175901		chebi:5295	chebi:42752		gemcitabine		C9H11F2N3O4	2',2'-Difluorodeoxycytidine	263.19810	SDUQYLNIPVEERB-QPPQHZFASA-N	gemcitabine	gemcitabinum	2'-deoxy-2',2'-difluorocytidine	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1	2'-Deoxy-2',2'-difluorocytidine	4-amino-1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidin-2(1H)-one	gemcitabina	InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1		chebi:19255		wikipedia	Gemcitabine;	;beilstein	5382060;	;lincs	LSM-5333;	;kegg	C07650	D02368;	;pdbechem	GEO;	;formula	C9H11F2N3O4	263.19810;	;drugbank	DB00441;	;cas	95058-81-4;	;patent	US4808614	EP2108368	GB2136425	US2010111852	EP1939198	US2009124797	EP2275135;	;pmid	11142482	18981552	18035967	16894289	17639396	11132538	15744590	11595724	11034044	12520460	11061612	17602464	17887663	12954073	11807603	12761494	12743987	15637766	12057046	16807461	15297392	12115355	19839926	18789834	11356111	17296311	11510027	12798170	11585734	16149285	12057157	16807463	11489002	11122828	18186604	19879060	12722691	16905983	15282439	18348652	18257544	17939651	17101674	15131028	19177022	11504793	14653877	16500746	16584929	14606642	15542781	15160243	17941128	12142097	11088063	19034448	18050344	12722678	16143373	11221019	16080557	17429628	17347561	17987263	11374818	11859947	17460420	18773046	18166944	18086345	14720338	15221904	12571808	18819792	12057041	16555971	16001951	19399788	11901308	12917815	16317298	16041610	17296587;	;reaxys	5382060
chebi:130554				LSM-42103		JQIVQIXEWIJDCO-FUPPJEDESA-N	C23H29N3O2	InChI=1S/C23H29N3O2/c1-3-7-17-9-11-18(12-10-17)23-20(14-25-22(28)4-2)26(21(23)16-27)15-19-8-5-6-13-24-19/h3,5-13,20-21,23,27H,4,14-16H2,1-2H3,(H,25,28)/t20-,21+,23-/m1/s1	CCC(=O)NC[C@@H]1[C@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=C(C=C3)C=CC	379.496				lincs	LSM-42103;	;formula	C23H29N3O2
chebi:32096				rhodomycin D		InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/t10-,12-,14-,15-,21-,22+,28+/m0/s1	1-Hydroxy-10-methoxycarbonyl-13-deoxocarminomycin	rhodomycinone D	Rhodomycin D	557.54580	methyl (1R,2R,4S)-4-[(3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy]-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate	7-O-(3-Amino-2,3,6-trideoxy-alpha-hexopyranosyl)-epsilon-isorhodomycinone	CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC	C28H31NO11	CADJZGPRUYOSGU-QWWLYEKJSA-N		chebi:25248	chebi:25830	chebi:51286		cas	117016-15-6;	;kegg	C12426;	;formula	C28H31NO11;	;metacyc	CPD-15730;	;patent	KR20090092481;	;pmid	1473988	10631513	9098063	16545946;	;reaxys	4222916
chebi:28115		chebi:25291	chebi:48831	chebi:6869		methylcobalamin		[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O	JEWJRMKHSMTXPP-WZHZPDAFSA-L	Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-methylcobamide	1344.38230	CO-METHYLCOBALAMIN	mecobalamin	InChI=1S/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1	Methylcobalamin	methyl(III)cobalamin	C63H91CoN13O14P	methylcobalamin	MeCbl		chebi:23334		pdbechem	COB;	;kegg	C06453	D03246;	;formula	C63H91CoN13O14P;	;gmelin	124528;	;cas	13422-55-4;	;drugbank	DB03614;	;come	MOL000085
chebi:62118				3-O-(16-hydroxyhexadecanoyl)-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose		CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCCCCO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(O)(=O)=O	3-O-(16-hydroxyhexadecanoyl)-2-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside	C44H82O17S	DZDHEYUJAMAJHI-MWHATQTKSA-N	915.17700	InChI=1S/C44H82O17S/c1-2-3-4-5-6-7-8-10-13-17-20-23-26-29-36(49)59-42-40(58-35(48)28-25-22-19-16-14-11-9-12-15-18-21-24-27-30-45)38(51)34(32-47)57-44(42)60-43-41(61-62(53,54)55)39(52)37(50)33(31-46)56-43/h33-34,37-47,50-52H,2-32H2,1H3,(H,53,54,55)/t33-,34-,37-,38-,39+,40+,41-,42-,43-,44-/m1/s1		chebi:26829		pmid	19454700;	;formula	C44H82O17S
chebi:36968				carbonotriselenoic acid		HSe-CSe-SeH	H2CSe3	CH2Se3	250.90658	[SeH]C([SeH])=[Se]	YWGQLJWVMZCYNE-UHFFFAOYSA-N	InChI=1S/CH2Se3/c2-1(3)4/h(H2,2,3,4)	selenidodiselanidocarbon	carbonotriselenoic acid	[CSe(SeH)2]	triselenocarbonic acid				beilstein	1847376;	;formula	CH2Se3
chebi:83729				2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile		2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile	C15H17ClN4	InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3	HZJKXKUJVSEEFU-UHFFFAOYSA-N	CCCCC(Cn1cncn1)(C#N)c1ccc(Cl)cc1	288.77500		chebi:18379		formula	C15H17ClN4
chebi:90431				phosphatidylinositol(18:0/18:2)		[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O	PI(18:0/18:2)	863.1065	C45H83O13P		chebi:16749		formula	C45H83O13P
chebi:36673				3H-pyrrolizine		3H-pyrrolizine	InChI=1S/C7H7N/c1-3-7-4-2-6-8(7)5-1/h1-5H,6H2	C1C=Cc2cccn12	HHONATOJHSQDPZ-UHFFFAOYSA-N	105.13722	C7H7N		chebi:36672		formula	C7H7N
chebi:126618				1-[(3aR,4S,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone		CDWQQECEQQYKFS-SCWSEQNSSA-N	415.324	CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)Br)C(=O)CC4=CC=CC=C4)CO	InChI=1S/C21H23BrN2O2/c1-23-18-8-7-15(22)12-17(18)21-16(19(23)13-25)9-10-24(21)20(26)11-14-5-3-2-4-6-14/h2-8,12,16,19,21,25H,9-11,13H2,1H3/t16-,19+,21-/m0/s1	C21H23BrN2O2				lincs	LSM-38181;	;formula	C21H23BrN2O2
chebi:120585				N-[2-(cyclohexylamino)-2-oxo-1-(6-quinolinyl)ethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-carboxamide		SOTNVBWCONYPHY-UHFFFAOYSA-N	C1CCC(CC1)NC(=O)C(C2=CC3=C(C=C2)N=CC=C3)N(CC4=CC=C(C=C4)F)C(=O)C5=CC6=C(C=C5)OCCO6	C33H32FN3O4	InChI=1S/C33H32FN3O4/c34-26-12-8-22(9-13-26)21-37(33(39)25-11-15-29-30(20-25)41-18-17-40-29)31(32(38)36-27-6-2-1-3-7-27)24-10-14-28-23(19-24)5-4-16-35-28/h4-5,8-16,19-20,27,31H,1-3,6-7,17-18,21H2,(H,36,38)	553.625				lincs	LSM-32028;	;formula	C33H32FN3O4
chebi:110210				2-[(1R,3R,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclopentylacetamide		C25H30N2O6S	InChI=1S/C25H30N2O6S/c28-15-23-25-21(13-18(32-23)14-24(29)26-16-6-4-5-7-16)20-12-17(10-11-22(20)33-25)27-34(30,31)19-8-2-1-3-9-19/h1-3,8-12,16,18,21,23,25,27-28H,4-7,13-15H2,(H,26,29)/t18-,21-,23-,25+/m1/s1	LRZRSLNOFHOUJI-VTBBIAPYSA-N	C1CCC(C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5	486.583		chebi:35358		lincs	LSM-21659;	;formula	C25H30N2O6S
chebi:35789		chebi:25804	chebi:24979		oxo steroid		ketosteroids	oxo steroids	oxosteroids	keto steroids		chebi:17087		formula	
chebi:120581				3-ethoxy-N-[(4-methoxyphenyl)methyl]-2-propyl-6-indazolecarboxamide		MAEUCLAFSZSYJR-UHFFFAOYSA-N	367.442	InChI=1S/C21H25N3O3/c1-4-12-24-21(27-5-2)18-11-8-16(13-19(18)23-24)20(25)22-14-15-6-9-17(26-3)10-7-15/h6-11,13H,4-5,12,14H2,1-3H3,(H,22,25)	C21H25N3O3	CCCN1C(=C2C=CC(=CC2=N1)C(=O)NCC3=CC=C(C=C3)OC)OCC				lincs	LSM-32024;	;formula	C21H25N3O3
chebi:27520		chebi:22813	chebi:10411		beta-D-sedoheptulopyranose		C7H14O7	beta-D-Sedoheptulose	beta-D-Sedoheptulopyranose	210.18186	Volemulose	InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7-/m1/s1	OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O	D-altro-Heptulose	HAIWUXASLYEWLM-BNWJMWRWSA-N	D-Sedoheptulose	beta-D-altro-hept-2-ulopyranose		chebi:16802		cas	3019-74-7;	;kegg	C08355	C02076;	;knapsack	C00001132;	;formula	C7H14O7
chebi:106880				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylmethanesulfonamide		513.692	ORDOAKKGIRZCMJ-ZSTWQFLISA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	InChI=1S/C25H43N3O6S/c1-18-15-28(19(2)17-29)25(30)22-14-21(26(4)5)11-12-23(22)34-20(3)10-8-9-13-33-24(18)16-27(6)35(7,31)32/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19+,20-,24+/m1/s1	C25H43N3O6S		chebi:24995		lincs	LSM-18235;	;formula	C25H43N3O6S
chebi:35948				curan		[H][C@@]12C[C@@H]3N(CC[C@]33[C@@H](Nc4ccccc34)[C@@H]1C)C[C@H]2CC	C19H26N2	InChI=1S/C19H26N2/c1-3-13-11-21-9-8-19-15-6-4-5-7-16(15)20-18(19)12(2)14(13)10-17(19)21/h4-7,12-14,17-18,20H,3,8-11H2,1-2H3/t12-,13-,14-,17+,18+,19-/m1/s1	curan	282.42322	KNZUAMRYQXIWSR-RUAUHYFQSA-N				beilstein	891201;	;formula	C19H26N2
chebi:73685				N(2)-acetylglutamine		C7H12N2O4	CC(=O)NC(CCC(N)=O)C(O)=O	InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)	GlcNAc	Acetylglutamine	188.18120	2-(acetylamino)-5-amino-5-oxopentanoic acid	Aceglutamide [INN]	N-Acetylglutamine	N(2)-acetylglutamine	KSMRODHGGIIXDV-UHFFFAOYSA-N		chebi:83985	chebi:21575		cas	2490-97-3;	;hmdb	HMDB06029;	;reaxys	1727470;	;formula	C7H12N2O4
chebi:84910				14-methylpentadecan-1-ol		C16H34O	242.44060	CC(C)CCCCCCCCCCCCCO	14-methyl-1-pentadecanol	InChI=1S/C16H34O/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17/h16-17H,3-15H2,1-2H3	CFSSWEQYBLCBLH-UHFFFAOYSA-N	14-methylpentadecan-1-ol		chebi:77396		cas	20194-48-3;	;pmid	8917338;	;reaxys	1748046;	;formula	C16H34O;	;lipid_maps_instance	LMFA05000010
chebi:77202				(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoate		YHGJECVSSKXFCJ-KUBAVDMBSA-M	(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoate	InChI=1S/C24H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-23H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-	C24H35O2	all-cis-tetracosa-6,9,12,15,18,21-hexaenoate	C24:6(omega-3)(1-)	355.53400	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC([O-])=O	(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate		chebi:76567	chebi:58950	chebi:78056		formula	C24H35O2
chebi:83171				(2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoic acid		(2E,4Z)-2-hydroxy-7-methyl-6-oxoocta-2,4-dienoic acid	184.18920	OEUMAONYVQQDBW-HMRFFJRGSA-N	CC(C)C(=O)\\C=C/C=C(/O)C(O)=O	InChI=1S/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3-6,11H,1-2H3,(H,12,13)/b4-3-,8-5+	C9H12O4		chebi:79020	chebi:49302	chebi:35960		cas	105688-62-8;	;reaxys	6891113;	;formula	C9H12O4
chebi:24300				glucuronoarabinoxylans		glucuronoarabinoxylans		chebi:37166		
chebi:41561				N-[(cytosin-1-yl)acetyl]-N-[2-(methylamino)ethyl]glycine		N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]-N-[2-(methylamino)ethyl]glycine	[H]OC(=O)C([H])([H])N(C(=O)C([H])([H])n1c([H])c([H])c(nc1=O)N([H])[H])C([H])([H])C([H])([H])N([H])C([H])([H])[H]	SITVQMZVKMJCIJ-UHFFFAOYSA-N	283.28398	C11H17N5O4	2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE	InChI=1S/C11H17N5O4/c1-13-3-5-15(7-10(18)19)9(17)6-16-4-2-8(12)14-11(16)20/h2,4,13H,3,5-7H2,1H3,(H,18,19)(H2,12,14,20)				pdbechem	CP1;	;formula	C11H17N5O4
chebi:74401				(19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(19Z,22Z,25Z,28Z,31Z)-3-oxotetratriaconta-19,22,25,28,31-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	1262.32500	InChI=1S/C55H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,41-42,44,48-50,54,66-67H,4,7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/b6-5-,9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1	GIBNFNNIFHXPAH-QHRZQZEYSA-N	(19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoyl-coenzyme A	(19Z,22Z,25Z,28Z,31Z)-3-ketotetratriacontapentaenoyl-coenzyme A	3-oxo-C34:5(omega-3)-CoA	(19Z,22Z,25Z,28Z,31Z)-3-ketotetratriacontapentaenoyl-CoA	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C55H90N7O18P3S		chebi:15489	chebi:61910	chebi:51006		formula	C55H90N7O18P3S
chebi:83801				daclatasvir(2+)		FKRSSPOQAMALKA-CUPIEXAXSA-P	740.88980	[H+].[H+].COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C	InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/p+2/t31-,32-,33-,34-/m0/s1	C40H52N8O6	daclatasvir cation				formula	C40H52N8O6
chebi:118067				1-(3,5-dichlorophenyl)-3-[(2R,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		454.370	CCS(=O)(=O)NCC[C@@H]1CC[C@H]([C@@H](O1)CO)NC(=O)NC2=CC(=CC(=C2)Cl)Cl	SSRDXPKUDSQVJV-XHSDSOJGSA-N	InChI=1S/C17H25Cl2N3O5S/c1-2-28(25,26)20-6-5-14-3-4-15(16(10-23)27-14)22-17(24)21-13-8-11(18)7-12(19)9-13/h7-9,14-16,20,23H,2-6,10H2,1H3,(H2,21,22,24)/t14-,15+,16-/m0/s1	C17H25Cl2N3O5S				lincs	LSM-29516;	;formula	C17H25Cl2N3O5S
chebi:109056				6-ethyl-7-hydroxy-4-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-1-benzopyran-2-one		C18H24N2O4	332.395	CCC1=C(C=C2C(=C1)C(=CC(=O)O2)CN3CCN(CC3)CCO)O	JQAWKPMGFWIPSL-UHFFFAOYSA-N	InChI=1S/C18H24N2O4/c1-2-13-9-15-14(10-18(23)24-17(15)11-16(13)22)12-20-5-3-19(4-6-20)7-8-21/h9-11,21-22H,2-8,12H2,1H3				lincs	LSM-20454;	;formula	C18H24N2O4
chebi:120038				2-[(2-chloro-1-oxoethyl)-(2,2-dimethoxyethyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide		COC(CN(C(C1=CC=C(C=C1)Cl)C(=O)NC2CCCCC2)C(=O)CCl)OC	InChI=1S/C20H28Cl2N2O4/c1-27-18(28-2)13-24(17(25)12-21)19(14-8-10-15(22)11-9-14)20(26)23-16-6-4-3-5-7-16/h8-11,16,18-19H,3-7,12-13H2,1-2H3,(H,23,26)	C20H28Cl2N2O4	CNFMQRQCIJHJNG-UHFFFAOYSA-N	431.354				lincs	LSM-31481;	;formula	C20H28Cl2N2O4
chebi:35639				lycopodane		219.36574	WEUSZYFSAZZUMH-YJNKXOJESA-N	[H][C@]12CCCN3CCC[C@]4([H])[C@@H](CCC[C@@]134)CC2	lycopodane	InChI=1S/C15H25N/c1-4-12-7-8-13-5-2-10-16-11-3-6-14(12)15(13,16)9-1/h12-14H,1-11H2/t12-,13+,14+,15-/m0/s1	C15H25N				formula	C15H25N
chebi:123532				N-[(2S,3R,6R)-6-[2-(ethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]cyclopropanecarboxamide		InChI=1S/C14H24N2O4/c1-2-15-13(18)7-10-5-6-11(12(8-17)20-10)16-14(19)9-3-4-9/h9-12,17H,2-8H2,1H3,(H,15,18)(H,16,19)/t10-,11-,12-/m1/s1	284.352	CCNC(=O)C[C@H]1CC[C@H]([C@H](O1)CO)NC(=O)C2CC2	C14H24N2O4	BTMFLGLOUFNMEW-IJLUTSLNSA-N				lincs	LSM-34974;	;formula	C14H24N2O4
chebi:59312				alpha-L-Rhap-(1->3)-alpha-L-2-deoxy-Rhap-(1->3)-beta-D-GlcpNAc		Rhaalpha(1-3)dRhaalpha(1-3)GlcNAcbeta	C[C@@H]1O[C@H](C[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O	6-deoxy-alpha-L-mannopyranosyl-(1->3)-2,6-dideoxy-alpha-L-arabino-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	WFBOCFNNXZAZMN-JCJKWOMFSA-N	InChI=1S/C20H35NO13/c1-6-13(24)9(33-20-17(28)16(27)14(25)7(2)31-20)4-11(30-6)34-18-12(21-8(3)23)19(29)32-10(5-22)15(18)26/h6-7,9-20,22,24-29H,4-5H2,1-3H3,(H,21,23)/t6-,7-,9-,10+,11-,12+,13-,14-,15+,16+,17+,18+,19+,20-/m0/s1	alpha-L-rhamnopyranosyl-(1->3)-2,6-dideoxy-alpha-L-arabino-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	C20H35NO13	497.49080	alpha-L-Rha-(1->3)-alpha-L-2-deoxy-Rha-(1->3)-beta-D-GlcNAc				pmid	12427018;	;formula	C20H35NO13
chebi:50451				6-hydroxy-3,7-dimethyloctanoic acid		IQBGVZDRJBTLDN-UHFFFAOYSA-N	6-hydroxy-3,7-dimethyloctanoic acid	InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)	188.26400	C10H20O3	CC(C)C(O)CCC(C)CC(O)=O		chebi:24654		kegg	C18067;	;formula	C10H20O3;	;lipid_maps_instance	LMFA01050370;	;beilstein	1722781;	;reaxys	1722781;	;metacyc	6-Hydroxy-37-dimethyloctanoate
chebi:67116				4-nitro-1,2-phenylenediamine		153.13870	2-Amino-4-nitroaniline	4-Nitro-o-phenylenediamine	4-nitrobenzene-1,2-diamine	RAUWPNXIALNKQM-UHFFFAOYSA-N	1,2-Diamino-4-nitrobenzene	Nc1ccc(cc1N)[N+]([O-])=O	InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2	3,4-Diaminonitrobenzene	p-nitro-o-phenylendiamine	p-nitro-o-phenylenediamine	4-Nitro-1,2-diaminobenzene	4-Nitro-1,2-benzenediamine	C6H7N3O2				beilstein	608106;	;kegg	C19384;	;formula	C6H7N3O2;	;cas	99-56-9;	;patent	KR20080065716;	;pmid	2682235	1650428;	;reaxys	608106
chebi:66831				Celafolin A-1		InChI=1S/C33H38O7/c1-21-16-18-26(37-22(2)34)32(5)27(38-30(36)24-14-10-7-11-15-24)20-25-29(33(21,32)40-31(25,3)4)39-28(35)19-17-23-12-8-6-9-13-23/h6-15,17,19,21,25-27,29H,16,18,20H2,1-5H3/b19-17+/t21-,25-,26+,27+,29-,32+,33-/m1/s1	[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)\\C=C\\c1ccccc1)OC(C)=O	C33H38O7	HYPWFAUBYBMXNJ-DMRFDBRWSA-N	(1S,2R,5S,6S,7S,9R,12R)-5-Acetoxy-2,6,10,10-tetramethyl-12-{[(2E)-3-phenyl-2-propenoyl]oxy}-11-oxatricyclo[7.2.1.0[1,6]]dodec-7-yl benzoate	1beta-acetoxy-9alpha-benzoyloxy-6alpha-cinnamoyloxy-dihydro-beta-agarofuran	546.65060				pmid	8350085	9461657;	;formula	C33H38O7
chebi:105157				4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-propan-2-ylbenzenesulfonamide		InChI=1S/C15H14ClF3N2O3S/c1-9(2)21-25(22,23)12-5-3-11(4-6-12)24-14-13(16)7-10(8-20-14)15(17,18)19/h3-9,21H,1-2H3	394.798	NIJTUDCAEFZYJX-UHFFFAOYSA-N	C15H14ClF3N2O3S	CC(C)NS(=O)(=O)C1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl		chebi:35618		lincs	LSM-16520;	;formula	C15H14ClF3N2O3S
chebi:30506				hydridoberyllate(1-)		BeH(-)	Beryllium hydride anion	InChI=1S/Be.H/q-1;	10.02012	XYJSQJZDMXOLES-UHFFFAOYSA-N	BeH	[BeH](-)	hydridoberyllate(1-)	[Be-][H]				gmelin	404298;	;formula	BeH
chebi:88653				3-Hexanol		FEMA 3351	ZOCHHNOQQHDWHG-UHFFFAOYSA-N	C6H14O	hexan-3-ol	InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3	102.175	CCCC(CC)O		chebi:35681		wikipedia	3-Hexanol;	;cas	623-37-0;	;hmdb	HMDB31493;	;pmid	24421258;	;formula	C6H14O
chebi:88599				PI(18:1(11Z)/18:3(6Z,9Z,12Z))		InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,24,26,37,40-45,48-52H,3-11,16-17,19,21-23,25,27-36H2,1-2H3,(H,53,54)/b14-12-,15-13-,20-18-,26-24-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	Phosphatidylinositol(18:1n7/18:3n6)	C45H79O13P	PI(18:1/18:3)	PIno(18:1/18:3)	PIno(18:1w7/18:3w6)	Phosphatidylinositol(18:1w7/18:3w6)	PI(18:1n7/18:3n6)	1-(11Z-Octadecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	859.076	IMEOCGXNCGMQIG-QQXGMZICSA-N	1-Vaccenoyl-2-g-linolenoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(36:4)	Phosphatidylinositol(18:1/18:3)	PIno(36:4)	PI(36:4)	1-Vaccenoyl-2-gamma-linolenoyl-sn-glycero-3-phosphoinositol	PIno(18:1n7/18:3n6)	PI(18:1w7/18:3w6)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09827;	;metacyc	Phosphatidylinositols;	;formula	C45H79O13P;	;pmid	20671299
chebi:62342				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S		6-deoxy-alpha-L-galactosyl-(1->2)-beta-D-galactosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucose	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose	QUHSZZSWMMWHSX-QVPNGJTFSA-N	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc6S	Fucalpha1-2Galbeta1-4(6S)GlcNAcbeta	Fuca1-2Galb1-4(6S)GlcNAcb	InChI=1S/C20H35NO18S/c1-5-10(24)13(27)15(29)19(35-5)39-17-14(28)11(25)7(3-22)37-20(17)38-16-8(4-34-40(31,32)33)36-18(30)9(12(16)26)21-6(2)23/h5,7-20,22,24-30H,3-4H2,1-2H3,(H,21,23)(H,31,32,33)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1	609.55300	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O	C20H35NO18S	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-6-O-sulfo-beta-D-glucosamine		chebi:67162		pmid	17381513	25568069;	;formula	C20H35NO18S
chebi:50080				3,2':3',3''-terthiophene		InChI=1S/C12H8S3/c1-4-13-7-9(1)11-3-6-15-12(11)10-2-5-14-8-10/h1-8H	248.38992	NVKLSOLRWOMZLC-UHFFFAOYSA-N	3,2':3',3''-terthiophene	c1cc(cs1)-c1ccsc1-c1ccsc1	C12H8S3		chebi:50077		beilstein	4426437;	;formula	C12H8S3
chebi:71416		chebi:8057		phenazopyridine		3-(Phenylazo)-2,6-pyridinediamine	3-(phenyldiazenyl)pyridine-2,6-diamine	Nc1ccc(N=Nc2ccccc2)c(N)n1	2,6-Diamino-3-(phenylazo)pyridine	2,6-Diamino-3-phenylazopyridine	phenazopyridine	QPFYXYFORQJZEC-UHFFFAOYSA-N	C11H11N5	phenazopyridinum	213.23850	fenazopiridina	InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)				wikipedia	Phenazopyridine;	;cas	94-78-0;	;lincs	LSM-3705;	;kegg	D08346	C07429;	;hmdb	HMDB15506;	;formula	C11H11N5;	;patent	WO2010071878	US2009247628	WO2008033466;	;beilstein	184497;	;drugbank	DB01438;	;pmid	23030327	21856805	21681956	20976818	21376167	20467292	22987905	20636989	19744778	22110938	19300288	21147318	21789523	20196783;	;reaxys	184497
chebi:128378				LSM-39933		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CN=CN=C4)[C@@H](C)CO	InChI=1S/C28H34N4O4S/c1-21-16-32(22(2)19-33)37(34,35)28-12-11-24(10-9-23-7-5-4-6-8-23)13-26(28)36-27(21)18-31(3)17-25-14-29-20-30-15-25/h4-15,20-22,27,33H,16-19H2,1-3H3/t21-,22+,27+/m1/s1	C28H34N4O4S	UAWGSLKNHZLEPQ-VHSZZVNMSA-N	522.661				lincs	LSM-39933;	;formula	C28H34N4O4S
chebi:103395				1-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C32H49N5O5	583.763	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	InChI=1S/C32H49N5O5/c1-22(2)34-32(40)35-27-10-11-29-28(17-27)31(39)37(24(4)21-38)18-23(3)30(41-16-8-7-9-25(5)42-29)20-36(6)19-26-12-14-33-15-13-26/h10-15,17,22-25,30,38H,7-9,16,18-21H2,1-6H3,(H2,34,35,40)/t23-,24-,25-,30+/m1/s1	YBLKRDGTGIUFGT-GBRARVNLSA-N		chebi:24995		lincs	LSM-14739;	;formula	C32H49N5O5
chebi:107745				N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methoxy-3-(4-morpholinylsulfonyl)benzamide		C21H23N3O6S2	KXHKBHYRCVZTJK-UHFFFAOYSA-N	CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC(=C(C=C3)OC)S(=O)(=O)N4CCOCC4	477.557	InChI=1S/C21H23N3O6S2/c1-3-30-15-5-6-16-18(13-15)31-21(22-16)23-20(25)14-4-7-17(28-2)19(12-14)32(26,27)24-8-10-29-11-9-24/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,23,25)		chebi:35358		lincs	LSM-19122;	;formula	C21H23N3O6S2
chebi:86103				1-docosanoyl-2-tetradecanoyl-sn-glycero-3-phosphocholine		C44H88NO8P	InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1	JFNNIQMJYCUZKY-HUESYALOSA-N	(2R)-3-(docosanoyloxy)-2-(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	1-Behenoyl-2-myristoyl-sn-glycero-3-phosphocholine	790.14520	PC(22:0/14:0)	GPCho(22:0/14:0)	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	Phosphatidylcholine(22:0/14:0)		chebi:66858	chebi:87691		hmdb	HMDB08525;	;formula	C44H88NO8P;	;lipid_maps_instance	LMGP01011085
chebi:109119				LSM-20517		GAMYNYOUCKVNQA-UHFFFAOYSA-N	C1=CC=C2C3C4C(C(C2=C1)C5=CC=CC=C35)C(=O)N(C4=O)CC6=CN=CC=C6	366.413	C24H18N2O2	InChI=1S/C24H18N2O2/c27-23-21-19-15-7-1-2-8-16(15)20(18-10-4-3-9-17(18)19)22(21)24(28)26(23)13-14-6-5-11-25-12-14/h1-12,19-22H,13H2				lincs	LSM-20517;	;formula	C24H18N2O2
chebi:57759				gossypetin-3-olate		C15H9O8	317.22720	gossypetin anion	YRRAGUMVDQQZIY-UHFFFAOYSA-M	InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H/p-1	2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-4-oxo-4H-chromen-3-olate	Oc1ccc(cc1O)-c1oc2c(O)c(O)cc(O)c2c(=O)c1[O-]				metacyc	334578-HEXAHYDROXYFLAVONE;	;formula	C15H9O8
chebi:68872				rel-(-)-(1S,4S,7S,10R)-1,4,7-trihydroxycembra-2E,8-(19),11Z-trien-20,10-olide		350.44920	InChI=1S/C20H30O5/c1-13(2)20(24)8-5-15-12-16(25-18(15)22)11-14(3)17(21)6-7-19(4,23)9-10-20/h9-10,12-13,16-17,21,23-24H,3,5-8,11H2,1-2,4H3/b10-9+/t16-,17+,19+,20-/m1/s1	CC(C)[C@@]1(O)CCC2=C[C@@H](CC(=C)[C@@H](O)CC[C@](C)(O)\\C=C\\1)OC2=O	LOIIZBXZZSSECJ-PJVKNAPTSA-N	C20H30O5	(-)-(4S*,5E,7S*,10S*,13R*)-4,7,10-trihydroxy-7-methyl-11-methylidene-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-15-one		chebi:49193		pmid	22032651;	;formula	C20H30O5
chebi:95202				11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one		InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3	362.461	C21H30O5	CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O	JYGXADMDTFJGBT-UHFFFAOYSA-N				lincs	LSM-6492;	;formula	C21H30O5
chebi:46742				Nutlin-3		BDUHCSBCVGXTJM-IZLXSDGUSA-N	cis-4-{[4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]carbonyl}piperazin-2-one	581.48916	nutlin 3	COc1ccc(c(OC(C)C)c1)C1=N[C@@H]([C@@H](N1C(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1)c1ccc(Cl)cc1	C30H30Cl2N4O4	rel-4-{[(4R,5S)-4,5-bis(4-chlorophenyl)-2-{2-[(propan-2-yl)oxy]-4-methoxyphenyl}-4,5-dihydro-1H-imidazol-1-yl]carbonyl}piperazin-2-one	InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m1/s1				beilstein	10243211;	;cas	548472-68-0;	;formula	C30H30Cl2N4O4
chebi:50104				TNP-ATP		2',3'-O-(2,4,6-trinitrophenyl)adenosine 5'-triphosphate	InChI=1S/C16H17N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7-8,11-12,15H,3H2,(H,34,35)(H,36,37)(H2,17,18,19)(H2,31,32,33)/t7-,8?,11-,12-,15-,16?/m1/s1	2',3'-O-(2,4,6-trinitrocyclohexadiene-1,1-diyl)adenosine 5'-(tetrahydrogen triphosphate)	C16H17N8O19P3	DSFVPALDDWRTFF-DIBLVGDCSA-N	2',3'-O-(2,4,6-trinitrophenyl)-ATP	718.26970	2',3'-O-(2,4,6-trinitro-cyclohexadienylidine)adenosine 5'-triphosphate	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@H]2OC3(O[C@@H]12)C(C=C(C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O				beilstein	9747873;	;pmid	21172361	17481842	20953624;	;formula	C16H17N8O19P3;	;reaxys	9747873
chebi:101814				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3-oxanyl]-3-pyridinecarboxamide		397.468	InChI=1S/C22H27N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-8,11,13,15,18-20,26H,9-10,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18+,19-,20-/m1/s1	C22H27N3O4	YSDDRAAKFDNITG-XWPNQZOQSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3				lincs	LSM-13176;	;formula	C22H27N3O4
chebi:47829				gamma-hydroxyarginine		190.20052	C6H14N4O3	4-hydroxyarginine	NC(CC(O)CNC(N)=N)C(O)=O	2-amino-4-hydroxy-5-guanidopentanoic acid	InChI=1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)	2-amino-5-{[amino(imino)methyl]amino}-4-hydroxypentanoic acid	OPCBKDJCJYBGTQ-UHFFFAOYSA-N		chebi:47830	chebi:35681	chebi:83925		beilstein	1726795;	;reaxys	1726795;	;formula	C6H14N4O3
chebi:125574				1H-indazol-6-amine		InChI=1S/C7H7N3/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,8H2,(H,9,10)	C1=CC2=C(C=C1N)NN=C2	C7H7N3	133.151	KEJFADGISRFLFO-UHFFFAOYSA-N				lincs	LSM-37109;	;formula	C7H7N3
chebi:77772				ilicicolin H		InChI=1S/C27H31NO4/c1-4-5-20-21-12-15(2)6-11-19(21)16(3)13-22(20)25(30)24-26(31)23(14-28-27(24)32)17-7-9-18(29)10-8-17/h4-5,7-10,13-15,19-22,29H,6,11-12H2,1-3H3,(H2,28,31,32)/b5-4+/t15-,19+,20+,21-,22+/m0/s1	BYVVOONSAAQMKI-RFKCMYLBSA-N	433.53930	3-({(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(1E)-prop-1-en-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl}carbonyl)-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2(1H)-one	C\\C=C\\[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(c[nH]c1=O)-c1ccc(O)cc1	C27H31NO4		chebi:76224		patent	CN101260418;	;reaxys	1631061;	;formula	C27H31NO4;	;pmid	23562597	17584742	16987808	14670947	18022381
chebi:59384				alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap		Rhaalpha1-3(Glcalpha1-4)Rhaalpha1-3GlcNAcbeta1-2Rhaalpha	alpha-D-glucosyl-(1->4)-[alpha-L-rhamnosyl-(1->3)]-alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-L-rhamnose	B(E)CDA	InChI=1S/C32H55NO23/c1-7-15(38)20(43)27(28(47)48-7)56-29-13(33-10(4)36)25(17(40)12(6-35)51-29)54-32-23(46)26(55-30-21(44)18(41)14(37)8(2)49-30)24(9(3)50-32)53-31-22(45)19(42)16(39)11(5-34)52-31/h7-9,11-32,34-35,37-47H,5-6H2,1-4H3,(H,33,36)/t7-,8-,9-,11+,12+,13+,14-,15-,16+,17+,18+,19-,20+,21+,22+,23+,24-,25+,26-,27+,28+,29-,30-,31+,32-/m0/s1	821.77200	RCPQNVAYNPZLHX-PNYKSLIESA-N	Glcalpha1-4(Rhaalpha1-3)Rhaalpha1-3GlcNAcbeta1-2Rhaalpha	alpha-D-glucopyranosyl-(1->4)-[alpha-L-rhamnopyranosyl-(1->3)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranose	alpha-D-Glc-(1->4)-[alpha-L-Rha-(1->3)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha	6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose	C32H55NO23	alpha-L-rhamnosyl-(1->3)-[alpha-D-glucosyl-(1->4)]-alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-L-rhamnose	alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha	C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O	alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranose				pmid	16424198;	;formula	C32H55NO23
chebi:117164				N-[(2-ethyl-1-piperidinyl)-sulfanylidenemethyl]-4-nitrobenzamide		321.396	CCC1CCCCN1C(=S)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-]	C15H19N3O3S	InChI=1S/C15H19N3O3S/c1-2-12-5-3-4-10-17(12)15(22)16-14(19)11-6-8-13(9-7-11)18(20)21/h6-9,12H,2-5,10H2,1H3,(H,16,19,22)	FYIZGUYXUWGGRN-UHFFFAOYSA-N				lincs	LSM-28613;	;formula	C15H19N3O3S
chebi:71126				N-pentacosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		812.25390	InChI=1S/C48H93NO8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-44(52)49-41(39-56-48-47(55)46(54)45(53)43(38-50)57-48)42(51)36-33-30-27-24-22-23-26-29-32-35-40(2)3/h33,36,40-43,45-48,50-51,53-55H,4-32,34-35,37-39H2,1-3H3,(H,49,52)/b36-33+/t41-,42+,43+,45+,46-,47+,48+/m0/s1	1-O-beta-D-glucosyl-15-methyl-N-pentacosanoylhexadecasphing-4-enine	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	C48H93NO8	DJQXXXPXEIGMSW-OXISVZEKSA-N		chebi:70815		formula	C48H93NO8
chebi:71152				N-hexacosatetraenoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		1-O-beta-D-glucosyl-N-hexacosatetraenoyl-4-hydroxy-15-methylhexadecasphinganine	C49H89NO9	CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O		chebi:70814		formula	C49H89NO9
chebi:111108				1-cyclohexyl-3-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		532.716	InChI=1S/C29H48N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h13-14,16,20-23,27,30,34H,5-12,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21+,22-,27-/m1/s1	HLGABPGRBQKPOU-RSOWOKRSSA-N	C29H48N4O5	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-22551;	;formula	C29H48N4O5
chebi:120016				3-phenyl-3-(4-quinazolinylhydrazinylidene)propanoic acid ethyl ester		LUPPDGTURPREON-UHFFFAOYSA-N	C19H18N4O2	CCOC(=O)CC(=NNC1=NC=NC2=CC=CC=C21)C3=CC=CC=C3	InChI=1S/C19H18N4O2/c1-2-25-18(24)12-17(14-8-4-3-5-9-14)22-23-19-15-10-6-7-11-16(15)20-13-21-19/h3-11,13H,2,12H2,1H3,(H,20,21,23)	334.373				lincs	LSM-31459;	;formula	C19H18N4O2
chebi:93837				3-(4-phenyl-1-piperazinyl)propane-1,2-diol		C13H20N2O2	PTVWPYVOOKLBCG-UHFFFAOYSA-N	C1CN(CCN1CC(CO)O)C2=CC=CC=C2	InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2	236.311				lincs	LSM-4385;	;formula	C13H20N2O2
chebi:18403		chebi:13073	chebi:21234	chebi:6184		L-arabinitol		L-arabitol	L-arabinol	L-Lyxitol	L-Arabinitol	HEBKCHPVOIAQTA-IMJSIDKUSA-N	152.14578	OC[C@H](O)C(O)[C@@H](O)CO	L-Arabinol	InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1	C5H12O5	L-arabinitol	L-lyxitol	L-Arabitol		chebi:22605		kegg	C00532;	;hmdb	HMDB01851;	;formula	C5H12O5;	;cas	7643-75-6;	;pmid	22810910	13525419	21742908	23287496	24193245	22306314	23436125	23713061	22609752	17979222;	;metacyc	L-ARABITOL
chebi:67119				UDP-alpha-D-galactose		UDP-alpha-D-galactopyranose	Uridinediphosphogalactose	InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1	OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O	Uridine diphosphate galactose	Udp galactose	HSCJRCZFDFQWRP-ABVWGUQPSA-N	uridine 5'-[3-(alpha-D-galactopyranosyl) dihydrogen diphosphate]	C15H24N2O17P2	566.30180	UDP-D-galactopyranose	UDP-galactose	Uridine diphosphogalactose	Uridine pyrophosphogalactose		chebi:18307		pdbechem	GDU;	;kegg	C00052	G10609;	;formula	C15H24N2O17P2;	;cas	2956-16-3;	;reaxys	102009;	;knapsack	C00007390
chebi:107314				8-(2-chlorophenyl)-3-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile		C22H20ClN3O2S	425.933	CCOC1=CC=C(C=C1)N2CN3C(=O)CC(C(=C3SC2)C#N)C4=CC=CC=C4Cl	NHRWFZXWMCOFCE-UHFFFAOYSA-N	InChI=1S/C22H20ClN3O2S/c1-2-28-16-9-7-15(8-10-16)25-13-26-21(27)11-18(17-5-3-4-6-20(17)23)19(12-24)22(26)29-14-25/h3-10,18H,2,11,13-14H2,1H3		chebi:35618		lincs	LSM-18668;	;formula	C22H20ClN3O2S
chebi:51544				BMY 45778		OC(=O)COc1cccc(c1)-c1ocnc1-c1nc(-c2ccccc2)c(o1)-c1ccccc1	InChI=1S/C26H18N2O5/c29-21(30)15-31-20-13-7-12-19(14-20)24-23(27-16-32-24)26-28-22(17-8-3-1-4-9-17)25(33-26)18-10-5-2-6-11-18/h1-14,16H,15H2,(H,29,30)	Bmy 45778	Bmy-45778	C26H18N2O5	438.43160	DSRSEEYZGWTODH-UHFFFAOYSA-N	[3-(4,5-diphenyl-2,4'-bi-1,3-oxazol-5'-yl)phenoxy]acetic acid				beilstein	6671146;	;cas	152575-66-1;	;lincs	LSM-3901;	;formula	C26H18N2O5
chebi:55551				dalnigrein		7-hydroxy-6-methoxy-3-(2,4,5-trimethoxyphenyl)-4H-chromen-4-one	COc1cc(OC)c(cc1OC)-c1coc2cc(O)c(OC)cc2c1=O	C19H18O7	InChI=1S/C19H18O7/c1-22-14-8-18(25-4)17(24-3)5-10(14)12-9-26-15-7-13(20)16(23-2)6-11(15)19(12)21/h5-9,20H,1-4H3	358.34200	HCBHUSZRPOFQMN-UHFFFAOYSA-N		chebi:38756	chebi:55465		beilstein	1269769;	;metacyc	CPD-9716;	;formula	C19H18O7;	;reaxys	1269769
chebi:42699		chebi:42693	chebi:30209		fluoridophosphate		FLUORO-PHOSPHITE ION	InChI=1S/FH2O3P/c1-5(2,3)4/h(H2,2,3,4)/p-2	DWYMPOCYEZONEA-UHFFFAOYSA-L	FO3P	[O-]P([O-])(F)=O	97.97036	fluoridophosphate	fluoridotrioxidophosphate(2-)	Fluorophosphate	phosphorofluoridate	[PFO3](2-)				cas	15181-43-8;	;drugbank	DB02348;	;pdbechem	FPO;	;gmelin	49410;	;formula	FO3P	97.97036
chebi:17637		chebi:19649	chebi:28178	chebi:2218	chebi:20743	chebi:1165		6-methylsalicylic acid		6-Methyl-2-hydroxybenzenecarboxylate	InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)	Methylsalicylic acid	2-hydroxy-6-methylbenzoic acid	C8H8O3	HCJMNOSIAGSZBM-UHFFFAOYSA-N	2-Hydroxymethylbenzoic acid	6-Hydroxy-o-toluic acid	Cc1cccc(O)c1C(O)=O	152.14730	2-Hydroxy-6-methylbenzoic acid	2,6-Cresotic acid	6-Methylsalicylic acid		chebi:25389		beilstein	2208693;	;kegg	C02657;	;formula	C8H8O3;	;lipid_maps_instance	LMPK13010002;	;cas	612-20-4	567-61-3;	;reaxys	2208693;	;metacyc	CPD-637;	;knapsack	C00000486	C00002658;	;pmid	5973021	20534347	16345795	1225916	24699147
chebi:73381				Ala-Thr-Ala-Pro		C15H26N4O6	L-Ala-L-Thr-L-Ala-L-Pro	HIIJOGIBQXHFKE-HHKYUTTNSA-N	358.39010	InChI=1S/C15H26N4O6/c1-7(16)12(21)18-11(9(3)20)13(22)17-8(2)14(23)19-6-4-5-10(19)15(24)25/h7-11,20H,4-6,16H2,1-3H3,(H,17,22)(H,18,21)(H,24,25)/t7-,8-,9+,10-,11-/m0/s1	A-T-A-P	ATAP	C[C@@H](O)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O	L-alanyl-L-threonyl-L-alanyl-L-proline		chebi:48030		formula	C15H26N4O6
chebi:92996				N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide		374.232	C17H16BrN3O2	InChI=1S/C17H16BrN3O2/c18-12-5-1-4-8-15(12)23-11-17(22)19-10-9-16-20-13-6-2-3-7-14(13)21-16/h1-8H,9-11H2,(H,19,22)(H,20,21)	XWFRNTHGPRGCNS-UHFFFAOYSA-N	C1=CC=C2C(=C1)NC(=N2)CCNC(=O)COC3=CC=CC=C3Br				lincs	LSM-3263;	;formula	C17H16BrN3O2
chebi:83652				[(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino](oxo)acetic acid		279.33150	LNOOSYCKMKZOJB-UHFFFAOYSA-N	InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)	CCc1cccc(C)c1N(C(C)COC)C(=O)C(O)=O	C15H21NO4	[(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino](oxo)acetic acid		chebi:25384	chebi:25698		formula	C15H21NO4
chebi:32632				L-methioninium		L-methionine cation	150.22032	L-methioninium	CSCC[C@H]([NH3+])C(O)=O	C5H12NO2S	(1S)-1-carboxy-3-(methylsulfanyl)propan-1-aminium	FFEARJCKVFRZRR-BYPYZUCNSA-O	InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m0/s1		chebi:32646		gmelin	1568767;	;formula	C5H12NO2S
chebi:5805				Hydroxyisopatchoulenone		MCNAURNYDFSEML-APAOZMKASA-N	InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)12-7-13(16)10(4)14(12)15(11)17/h9,11-12,15,17H,1,5-7H2,2-4H3/t9-,11-,12+,15+/m0/s1	C15H22O2	234.335	C[C@H]1CC[C@H]([C@@H](O)C2=C(C)C(=O)C[C@H]12)C(C)=C	Hydroxyisopatchoulenone				cas	63512-80-1;	;kegg	C09686;	;knapsack	C00003149;	;formula	C15H22O2
chebi:71687				D-ribulose 1-phosphate		D-ribulose 1-(dihydrogen phosphate)	NBOCCPQHBPGYCX-NQXXGFSBSA-N	OC[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O	D-erythro-pentulose 1-(dihydrogen phosphate)	230.10980	InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5-7,9H,1-2H2,(H2,10,11,12)/t3-,5-/m1/s1	1-O-phosphono-D-ribulose	C5H11O8P	1-O-phosphono-D-erythro-pent-2-ulose				reaxys	1879498;	;formula	C5H11O8P;	;metacyc	D-RIBULOSE-1-P
chebi:86338				3-hydroxydecanoyl-CoA		3-hydroxydecanoyl-coenzyme A	937.78300	HIVSMYZAMUNFKZ-OUDFDEKCSA-N	3-hydroxycapryl-CoA	C31H54N7O18P3S	InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19?,20-,24-,25-,26+,30-/m1/s1	CCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-hydroxycapryl-coenzyme A		chebi:20060	chebi:61907		metacyc	CPD-15694;	;formula	C31H54N7O18P3S
chebi:74571				iodoacetic acid		OC(=O)CI	InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)	185.94850	iodoethanoic acid	2-iodoacetic acid	C2H3IO2	ICH2COOH	monoiodoacetic acid	iodoacetic acid	CH2ICO2H	JDNTWHVOXJZDSN-UHFFFAOYSA-N	CH2ICOOH	ICH2CO2H		chebi:16277		wikipedia	Iodoacetic_acid;	;lincs	LSM-5944;	;formula	C2H3IO2;	;lipid_maps_instance	LMFA01090135;	;cas	64-69-7;	;pmid	23657794	23641915	22562395	22206935	21740901	22251455	23613747;	;reaxys	1739079
chebi:81764				fluopicolide		FC(F)(F)c1cnc(CNC(=O)c2c(Cl)cccc2Cl)c(Cl)c1	2,6-dichloro-N-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}benzamide	InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23)	383.58000	GBOYJIHYACSLGN-UHFFFAOYSA-N	C14H8Cl3F3N2O	2,6-dichloro-N-[3-chloro-5-(trifluoromethyl)-2-pyridylmethyl]benzamide		chebi:23697	chebi:39172	chebi:22702		wikipedia	Fluopicolide;	;pesticides	fluopicolide;	;kegg	C18464;	;formula	C14H8Cl3F3N2O;	;cas	239110-15-7;	;agr	IND44438840	IND44581133	IND44385595;	;patent	CN101647446;	;pmid	21253700	25132333	25146353	24432637;	;reaxys	11323926
chebi:34944				RU 5135		304.428	InChI=1S/C18H28N2O2/c1-17-6-5-11(21)7-10(17)3-4-12-13-8-15(19)20-18(13,2)9-14(22)16(12)17/h10-13,16,21H,3-9H2,1-2H3,(H2,19,20)/t10-,11+,12+,13+,16-,17+,18+/m1/s1	C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC(N)=N2	LLAKESJIQFAQJA-PLCDLCHKSA-N	RU 5135	C18H28N2O2		chebi:47787		cas	78774-26-2;	;kegg	C13797;	;formula	C18H28N2O2
chebi:121642				3-acetyl-6-methyl-1H-quinolin-4-one		CC1=CC2=C(C=C1)NC=C(C2=O)C(=O)C	201.222	C12H11NO2	InChI=1S/C12H11NO2/c1-7-3-4-11-9(5-7)12(15)10(6-13-11)8(2)14/h3-6H,1-2H3,(H,13,15)	HEUUNOJLQNBBHX-UHFFFAOYSA-N				lincs	LSM-33085;	;formula	C12H11NO2
chebi:59158				poly(L-lysine) hydrobromide		(C6H14N2O2)n.(BrH)n	239.15300	L-Lysine, homopolymer, hydrobromide	PLL49	Poly-L-lysine hydrobromide				cas	25988-63-0;	;pmid	26353625	24564353	10930630	9735207	24410319;	;formula	(C6H14N2O2)n.(BrH)n
chebi:51318				2-vinylaziridine		C=CC1CN1	C4H7N	2-ethenylaziridine	69.10512	InChI=1S/C4H7N/c1-2-4-3-5-4/h2,4-5H,1,3H2	SQRSDAJKJORZLJ-UHFFFAOYSA-N		chebi:51319		beilstein	1098473;	;reaxys	1098473;	;formula	C4H7N
chebi:72745				(E)-hexadec-2-enoate		CCCCCCCCCCCCC\\C=C\\C([O-])=O	2-palmitoleate	trans-hexadec-2-enoate	trans-2-hexadecenoate	(E)-hexadec-2-enoate	253.40030	InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/p-1/b15-14+	(E)-2-hexadecenoate	trans-Delta(2)-hexadecenoate	ZVRMGCSSSYZGSM-CCEZHUSRSA-M	(2E)-hexadec-2-enoate	C16H29O2		chebi:2580	chebi:59203	chebi:57560		metacyc	CPD-9768;	;formula	C16H29O2
chebi:68886				dibenarthin		WUGMTNYESVFCDC-MEVGPWJASA-N	N2-(2,3-Dihydroxybenzoyl)-L-arginyl-O-[(2S,3R)-2-{[N2-(2,3-dihydroxybenzoyl)-L-arginyl]amino}-3-hydroxybutanoyl]-L-threonine	C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(O)=O	804.80410	C34H48N10O13	InChI=1S/C34H48N10O13/c1-15(45)23(43-29(52)19(9-5-13-39-33(35)36)41-27(50)17-7-3-11-21(46)25(17)48)32(56)57-16(2)24(31(54)55)44-30(53)20(10-6-14-40-34(37)38)42-28(51)18-8-4-12-22(47)26(18)49/h3-4,7-8,11-12,15-16,19-20,23-24,45-49H,5-6,9-10,13-14H2,1-2H3,(H,41,50)(H,42,51)(H,43,52)(H,44,53)(H,54,55)(H4,35,36,39)(H4,37,38,40)/t15-,16-,19+,20+,23+,24+/m1/s1		chebi:16670		chemspider	27025794;	;pmid	22014204;	;formula	C34H48N10O13
chebi:103946				N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide		427.992	CN(C)CCCN(C1=NC2=C(S1)C=C(C=C2)Cl)C(=O)C3=CC4=C(CCCC4)C=C3	C23H26ClN3OS	InChI=1S/C23H26ClN3OS/c1-26(2)12-5-13-27(23-25-20-11-10-19(24)15-21(20)29-23)22(28)18-9-8-16-6-3-4-7-17(16)14-18/h8-11,14-15H,3-7,12-13H2,1-2H3	QRLKDFRBQFZOLB-UHFFFAOYSA-N		chebi:48739		lincs	LSM-15299;	;formula	C23H26ClN3OS
chebi:114471				2-(2,3-dihydroindol-1-yl)-N,N-dimethylethanamine		CN(C)CCN1CCC2=CC=CC=C21	InChI=1S/C12H18N2/c1-13(2)9-10-14-8-7-11-5-3-4-6-12(11)14/h3-6H,7-10H2,1-2H3	C12H18N2	BNAWSOWKSSIPGW-UHFFFAOYSA-N	190.285				lincs	LSM-25932;	;formula	C12H18N2
chebi:111138				1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		InChI=1S/C30H43FN4O5/c1-20-17-35(21(2)19-36)29(37)26-16-25(33-30(38)32-24-11-9-23(31)10-12-24)13-14-27(26)40-22(3)8-6-7-15-39-28(20)18-34(4)5/h9-14,16,20-22,28,36H,6-8,15,17-19H2,1-5H3,(H2,32,33,38)/t20-,21+,22-,28+/m1/s1	558.686	DYIGNVBEUCFAEB-LLTQPOKBSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C	C30H43FN4O5		chebi:24995		lincs	LSM-22581;	;formula	C30H43FN4O5
chebi:118451				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-3-methoxybenzenesulfonamide		502.585	InChI=1S/C24H30N4O6S/c1-32-18-6-5-7-19(14-18)35(30,31)26-21-11-10-17(34-24(21)16-29)12-13-28-15-22(25-27-28)20-8-3-4-9-23(20)33-2/h3-9,14-15,17,21,24,26,29H,10-13,16H2,1-2H3/t17-,21+,24+/m1/s1	COC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCN3C=C(N=N3)C4=CC=CC=C4OC	MKOAEKBYEUHALQ-GQOCTPOGSA-N	C24H30N4O6S				lincs	LSM-29900;	;formula	C24H30N4O6S
chebi:59866				P. aeruginosa serotype O11 O-specific polysaccharide		P. aeruginosa serotype O11 O-PS repeating unit	Pseudomonas aeruginosa serotype O11 O-specific polysaccharide	[(->3)-alpha-L-FucNAc-(1->3)-beta-D-FucNAc-(1->2)-beta-D-Glc-(1->)]n	[(->3)-alpha-L-FucpNAc-(1->3)-beta-D-FucpNAc-(1->2)-beta-D-Glcp-(1->)]n	Pseudomonas aeruginosa serotype O11 O-PS repeating unit	536.52680	C22H36N2O13	[(->3)-alpha-L-N-acetylfucosaminyl(1->3)-beta-D-N-acetylfucosaminyl-(1->2)-beta-D-glucopyranosyl-(1->)]n				pmid	7522126;	;formula	C22H36N2O13
chebi:109281				2-(ethylthio)-5-(4-methoxyphenyl)-1,3,4-oxadiazole		CCSC1=NN=C(O1)C2=CC=C(C=C2)OC	InChI=1S/C11H12N2O2S/c1-3-16-11-13-12-10(15-11)8-4-6-9(14-2)7-5-8/h4-7H,3H2,1-2H3	RWIXHUVOMHDDPG-UHFFFAOYSA-N	C11H12N2O2S	236.292		chebi:51683		lincs	LSM-20678;	;formula	C11H12N2O2S
chebi:131285				4-cyano-5-[[2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]-3-methyl-2-thiophenecarboxylic acid ethyl ester		InChI=1S/C19H15Cl2N5O3S2/c1-3-29-18(28)15-9(2)12(7-22)17(31-15)23-14(27)8-30-19-24-16(25-26-19)11-5-4-10(20)6-13(11)21/h4-6H,3,8H2,1-2H3,(H,23,27)(H,24,25,26)	CCOC(=O)C1=C(C(=C(S1)NC(=O)CSC2=NNC(=N2)C3=C(C=C(C=C3)Cl)Cl)C#N)C	C19H15Cl2N5O3S2	496.393	NIAUUAXMPNTHHO-UHFFFAOYSA-N				lincs	LSM-28151;	;formula	C19H15Cl2N5O3S2
chebi:106091				(2R)-2-[(4R,5R)-8-bromo-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		JDNCUSTXITVPAM-GYSYKLTISA-N	C15H23BrN2O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CNC)[C@H](C)CO	InChI=1S/C15H23BrN2O4S/c1-10-8-18(11(2)9-19)23(20,21)15-5-4-12(16)6-13(15)22-14(10)7-17-3/h4-6,10-11,14,17,19H,7-9H2,1-3H3/t10-,11-,14+/m1/s1	407.324		chebi:35618		lincs	LSM-17452;	;formula	C15H23BrN2O4S
chebi:116788				N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[2-[2-(4-morpholinyl)-2-oxoethyl]-1-benzimidazolyl]acetamide		AKABMFCZDGAJDL-UHFFFAOYSA-N	InChI=1S/C22H20F2N4O5/c23-22(24)32-17-6-5-14(11-18(17)33-22)25-20(29)13-28-16-4-2-1-3-15(16)26-19(28)12-21(30)27-7-9-31-10-8-27/h1-6,11H,7-10,12-13H2,(H,25,29)	C22H20F2N4O5	458.416	C1COCCN1C(=O)CC2=NC3=CC=CC=C3N2CC(=O)NC4=CC5=C(C=C4)OC(O5)(F)F				lincs	LSM-28240;	;formula	C22H20F2N4O5
chebi:59996		chebi:77489		1,2-diacyl-sn-glycerol 3-diphosphate(3-)		DAG pyrophosphate	DGPP	1,2-diacyl-sn-glycerol 3-diphosphate	[O-]P([O-])(=O)OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C5H5O11P2R2	1,2-diacyl-sn-glycerol 3-pyrophosphate(3-)		chebi:62643		pmid	16469533;	;formula	C5H5O11P2R2
chebi:91267				vitexilactone		InChI=1S/C22H34O5/c1-14-11-17(27-15(2)23)19-20(3,4)8-6-9-21(19,5)22(14,25)10-7-16-12-18(24)26-13-16/h12,14,17,19,25H,6-11,13H2,1-5H3/t14-,17-,19+,21+,22-/m1/s1	378.503	C(CC1=CC(OC1)=O)[C@]2([C@@H](C[C@H]([C@]3(C(CCC[C@@]32C)(C)C)[H])OC(=O)C)C)O	(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]decahydronaphthalen-1-yl acetate	C22H34O5	FBWWXAGANVJTLU-HEXLTJKYSA-N		chebi:47622	chebi:50523	chebi:26878		cas	61263-49-8;	;knapsack	C00022251;	;pmid	11201231	10865453	10785426	15621610	17262892	15577254	23662135	23275721;	;formula	C22H34O5;	;reaxys	1265867
chebi:63188				N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-3,3-dimethoxyalaninamide		387.45500	MVDVILFCLHGAFU-JMIUGGIZSA-N	N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-3-methoxy-O-methylserinamide	CCCCNC(=O)C(NC(=O)C(=N/OC)\\c1csc(N)n1)C(OC)OC	C15H25N5O5S	InChI=1S/C15H25N5O5S/c1-5-6-7-17-12(21)11(14(23-2)24-3)19-13(22)10(20-25-4)9-8-26-15(16)18-9/h8,11,14H,5-7H2,1-4H3,(H2,16,18)(H,17,21)(H,19,22)/b20-10-		chebi:37622	chebi:36816		pmid	21425867;	;formula	C15H25N5O5S
chebi:131808				thymidine dimer		C12N(C(NC(C1(C)C3(C2N(C(NC3=O)=O)[C@@H]4O[C@@H]([C@H](C4)O)CO)C)=O)=O)[C@@H]5O[C@@H]([C@H](C5)O)CO	C20H28N4O10	1,8-bis(2-deoxy-beta-D-erythro-pentofuranosyl)-4a,4b-dimethylhexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,4,5,7(3H,6H)-tetrone	cyclobutane_dTdT	InChI=1S/C20H28N4O10/c1-19-13(23(17(31)21-15(19)29)11-3-7(27)9(5-25)33-11)14-20(19,2)16(30)22-18(32)24(14)12-4-8(28)10(6-26)34-12/h7-14,25-28H,3-6H2,1-2H3,(H,21,29,31)(H,22,30,32)/t7-,8-,9+,10+,11+,12+,13?,14?,19?,20?/m0/s1	484.458	YAHHPOUXPBUKTL-DXKBKMAZSA-N				pmid	22817898;	;formula	C20H28N4O10;	;reaxys	22400139
chebi:52740				DY-782(2-)		2-[5-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]-2H-chromen-2-ylidene}penta-1,3-dien-1-yl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate	833.00000	InChI=1S/C39H50N2O12S3/c1-6-40(21-11-23-54(44,45)46)28-16-18-31-32(38(2,3)4)26-29(53-35(31)25-28)13-8-7-9-14-36-39(5,20-10-15-37(42)43)33-27-30(56(50,51)52)17-19-34(33)41(36)22-12-24-55(47,48)49/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52)/p-2	2-[5-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-2-yl}penta-2,4-dien-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	C39H48N2O12S3	NNVPTVBOZDYWJL-UHFFFAOYSA-L	[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C		chebi:33554		formula	C39H48N2O12S3
chebi:96504				(2S)-2-[(4S,5R)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)CC3CCOCC3)C)[C@@H](C)CO	C26H40N2O5S	492.673	InChI=1S/C26H40N2O5S/c1-5-6-7-8-22-9-10-26-24(15-22)33-25(18-27(4)17-23-11-13-32-14-12-23)20(2)16-28(21(3)19-29)34(26,30)31/h9-10,15,20-21,23,25,29H,5-6,11-14,16-19H2,1-4H3/t20-,21-,25-/m0/s1	YPWSXDREONXLFW-WATLYSKOSA-N		chebi:35618		lincs	LSM-7883;	;formula	C26H40N2O5S
chebi:113428				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	DMKVVNQLOZTLAB-JBYIUTFZSA-N	C24H34F3N5O3	497.555	InChI=1S/C24H34F3N5O3/c1-17-12-31(18(2)15-33)23(34)5-4-10-32-21(11-28-29-32)16-35-22(17)14-30(3)13-19-6-8-20(9-7-19)24(25,26)27/h6-9,11,17-18,22,33H,4-5,10,12-16H2,1-3H3/t17-,18-,22-/m1/s1		chebi:24995		lincs	LSM-24838;	;formula	C24H34F3N5O3
chebi:4363				Dehydroemetine		InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3/t24-,25+/m1/s1	C29H38N2O4	Dehydroemetine	XXLZPUYGHQWHRN-RPBOFIJWSA-N	CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc23)C[C@@H]2N(CCc3cc(OC)c(OC)cc23)C1	478.624				cas	4914-30-1;	;kegg	C07996	D00828;	;formula	C29H38N2O4
chebi:116297				2-methoxy-6-[4-(4-methyl-1-piperazinyl)-1H-quinazolin-2-ylidene]-1-cyclohexa-2,4-dienone		C20H22N4O2	InChI=1S/C20H22N4O2/c1-23-10-12-24(13-11-23)20-14-6-3-4-8-16(14)21-19(22-20)15-7-5-9-17(26-2)18(15)25/h3-9,21H,10-13H2,1-2H3	NIELYRZMBSMXJO-UHFFFAOYSA-N	350.415	CN1CCN(CC1)C2=NC(=C3C=CC=C(C3=O)OC)NC4=CC=CC=C42				lincs	LSM-27752;	;formula	C20H22N4O2
chebi:103526				4-(dimethylamino)-N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C32H55N5O6	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	SUHZFPHQAJGSMY-JLMYGFKKSA-N	InChI=1S/C32H55N5O6/c1-22(2)33-32(41)36(8)20-29-23(3)19-37(24(4)21-38)31(40)27-18-26(34-30(39)13-11-16-35(6)7)14-15-28(27)43-25(5)12-9-10-17-42-29/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H,33,41)(H,34,39)/t23-,24+,25-,29-/m0/s1	605.810		chebi:24995		lincs	LSM-14870;	;formula	C32H55N5O6
chebi:74150				montanoyl-CoA		InChI=1S/C49H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h36-38,42-44,48,59-60H,4-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/t38-,42-,43-,44+,48-/m1/s1	octacosanoyl-CoA	3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octacosanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)	C49H90N7O17P3S	montanoyl-coenzyme A	HZPQKTICJQVCSW-YLJNVRNNSA-N	octacosanoyl-coenzyme A	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C28:0-CoA	1174.26200		chebi:61910		formula	C49H90N7O17P3S
chebi:121138				N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3,4-dimethylphenyl)-N-(2-pyridinyl)pentanediamide		DTRXTLSLMZNMDD-UHFFFAOYSA-N	436.548	CC1=C(C=C(C=C1)N(CC(=O)NC2CCCC2)C(=O)CCCC(=O)NC3=CC=CC=N3)C	C25H32N4O3	InChI=1S/C25H32N4O3/c1-18-13-14-21(16-19(18)2)29(17-24(31)27-20-8-3-4-9-20)25(32)12-7-11-23(30)28-22-10-5-6-15-26-22/h5-6,10,13-16,20H,3-4,7-9,11-12,17H2,1-2H3,(H,27,31)(H,26,28,30)				lincs	LSM-32581;	;formula	C25H32N4O3
chebi:95387				(2S,3R,4S)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-azetidinecarbonitrile		VFHDDKSZNLSDOB-MQSCRBSSSA-N	InChI=1S/C24H22N2O3/c1-29-22-5-3-2-4-17(22)9-6-16-7-10-18(11-8-16)23-20(14-25)26(21(23)15-27)24(28)19-12-13-19/h2-5,7-8,10-11,19-21,23,27H,12-13,15H2,1H3/t20-,21-,23-/m1/s1	C24H22N2O3	386.444	COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)C(=O)C4CC4)CO				lincs	LSM-6766;	;formula	C24H22N2O3
chebi:723				11-O-Demethylpradinone I		ROFMCMXCPNFONV-SFTDATJTSA-N	C24H16O10	464.379	InChI=1S/C24H16O10/c1-6-2-8-15(22(31)13(6)24(33)34)16-10(21(30)20(8)29)5-11-17(23(16)32)19(28)9-3-7(25)4-12(26)14(9)18(11)27/h2-5,20-21,25-26,29-32H,1H3,(H,33,34)/t20-,21-/m0/s1	11-O-Demethylpradinone I	Cc1cc2[C@H](O)[C@@H](O)c3cc4C(=O)c5c(O)cc(O)cc5C(=O)c4c(O)c3-c2c(O)c1C(O)=O		chebi:25830		kegg	C06775;	;knapsack	C00017043;	;formula	C24H16O10
chebi:117843				4-chloro-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		582.154	WPSSTONNMATWEF-MYCJUQKNSA-N	C28H40ClN3O6S	InChI=1S/C28H40ClN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20+,21+,27-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-29292;	;formula	C28H40ClN3O6S
chebi:70628				2-Hydroxy-3,4,9-trimethoxydibenzofuran		COc1cccc2oc3c(OC)c(OC)c(O)cc3c12	InChI=1S/C15H14O5/c1-17-10-5-4-6-11-12(10)8-7-9(16)14(18-2)15(19-3)13(8)20-11/h4-7,16H,1-3H3	274.26870	C15H14O5	SUNJBUBFVVXZHX-UHFFFAOYSA-N				formula	C15H14O5
chebi:99192				2-[(2S,4aS,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide		389.446	InChI=1S/C20H27N3O5/c1-4-21-19(25)10-14-6-7-16-18(28-14)11-27-17-8-5-13(22-12(2)24)9-15(17)20(26)23(16)3/h5,8-9,14,16,18H,4,6-7,10-11H2,1-3H3,(H,21,25)(H,22,24)/t14-,16-,18+/m0/s1	C20H27N3O5	CCNC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC3=C(C=C(C=C3)NC(=O)C)C(=O)N2C	WVVDCAKHEAPTNY-QILLFSRXSA-N		chebi:22160		lincs	LSM-10571;	;formula	C20H27N3O5
chebi:67067				phosphatidylcholine O-36:0		GPCho(O-36:0)	phosphatidylcholine(O-36:0)	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	PC(O-36:0)	PC O-36:0	776.16170	C44H90NO7P		chebi:68489		formula	C44H90NO7P
chebi:121629				3-[(7,8-dimethyl-2-oxo-1-benzopyran-4-yl)methoxy]-N,N-dimethyl-5-benzotriazolesulfonamide		428.463	C20H20N4O5S	InChI=1S/C20H20N4O5S/c1-12-5-7-16-14(9-19(25)29-20(16)13(12)2)11-28-24-18-10-15(30(26,27)23(3)4)6-8-17(18)21-22-24/h5-10H,11H2,1-4H3	PPXUJBXRJOJKDM-UHFFFAOYSA-N	CC1=C(C2=C(C=C1)C(=CC(=O)O2)CON3C4=C(C=CC(=C4)S(=O)(=O)N(C)C)N=N3)C				lincs	LSM-33072;	;formula	C20H20N4O5S
chebi:28796		chebi:24101	chebi:6434		fructan		(2,6-beta-D-Fructosyl)n+1	Fructan	fructan	polyfructose	Levan n	2,6-beta-D-Fructan	fructans	Levan	(C6H10O5)n	beta-D-Fructan	(2,6-beta-D-Fructosyl)n				cas	9013-95-0;	;kegg	G10499	G10535	C01355	C06215;	;formula	(C6H10O5)n
chebi:115572				4-fluoro-3-methoxy-N-(2-pyridinyl)benzenesulfonamide		C12H11FN2O3S	PJUNJQAGCGMRAS-UHFFFAOYSA-N	InChI=1S/C12H11FN2O3S/c1-18-11-8-9(5-6-10(11)13)19(16,17)15-12-4-2-3-7-14-12/h2-8H,1H3,(H,14,15)	COC1=C(C=CC(=C1)S(=O)(=O)NC2=CC=CC=N2)F	282.292		chebi:35358		lincs	LSM-27029;	;formula	C12H11FN2O3S
chebi:59324				alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap		C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O	6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose	alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnose	Rhaalpha1-3GlcNAcbeta1-2Rhaalpha1-2Rhaalpha	alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha-(1->2)-alpha-L-Rha	alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranose	IVMKRQZFPOKFFY-KZLWEHJKSA-N	C26H45NO18	659.63140	InChI=1S/C26H45NO18/c1-6-13(31)17(35)21(23(38)39-6)44-26-22(18(36)14(32)8(3)41-26)45-24-11(27-9(4)29)20(15(33)10(5-28)42-24)43-25-19(37)16(34)12(30)7(2)40-25/h6-8,10-26,28,30-38H,5H2,1-4H3,(H,27,29)/t6-,7-,8-,10+,11+,12-,13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-/m0/s1				pmid	2438343;	;formula	C26H45NO18
chebi:92385				3-diphenylphosphoryl-2-methylimidazo[1,2-a]pyridine		InChI=1S/C20H17N2OP/c1-16-20(22-15-9-8-14-19(22)21-16)24(23,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,1H3	KDFKDJBJZCEIIU-UHFFFAOYSA-N	332.336	CC1=C(N2C=CC=CC2=N1)P(=O)(C3=CC=CC=C3)C4=CC=CC=C4	C20H17N2OP				lincs	LSM-2475;	;formula	C20H17N2OP
chebi:92816				N-(1,3-benzodioxol-5-ylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-quinazolinamine		InChI=1S/C24H19N3O4/c1-5-21-22(31-14-30-21)9-15(1)12-25-24-18-10-16(2-4-19(18)26-13-27-24)17-3-6-20-23(11-17)29-8-7-28-20/h1-6,9-11,13H,7-8,12,14H2,(H,25,26,27)	JETBHVUMRVCOME-UHFFFAOYSA-N	C24H19N3O4	C1COC2=C(O1)C=CC(=C2)C3=CC4=C(C=C3)N=CN=C4NCC5=CC6=C(C=C5)OCO6	413.426				lincs	LSM-3030;	;formula	C24H19N3O4
chebi:89814				DG(22:4(7Z,10Z,13Z,16Z)/16:1(9Z)/0:0)		DAG(22:4n6/16:1n7)	Diacylglycerol	Diglyceride	DG(22:4n6/16:1n7)	Diacylglycerol(22:4n6/16:1n7)	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,20-21,24-25,39,42H,3-10,12,15,19,22-23,26-38H2,1-2H3/b13-11-,16-14-,18-17-,21-20-,25-24-/t39-/m0/s1	DG(38:5)	Diacylglycerol(38:5)	IZRHMCUTZWGDJC-ZLRBFKGLSA-N	DAG(38:5)	DG(22:4/16:1)	1-Adrenoyl-2-palmitoleoyl-sn-glycerol	DAG(22:4/16:1)	642.993	Diacylglycerol(22:4w6/16:1w7)	(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate	Diacylglycerol(22:4/16:1)	C41H70O5	DAG(22:4w6/16:1w7)	C([C@@](COC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])O	DG(22:4w6/16:1w7)		chebi:18035		hmdb	HMDB07679;	;pmid	20671299;	;formula	C41H70O5
chebi:72495				Tnp-Gln		357.23310	TNP-Glu	NC(=O)CC[C@H](Nc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C(O)=O	TNT-Glu	MNHDZOJOBSZDLO-LURJTMIESA-N	C11H11N5O9	InChI=1S/C11H11N5O9/c12-9(17)2-1-6(11(18)19)13-10-7(15(22)23)3-5(14(20)21)4-8(10)16(24)25/h3-4,6,13H,1-2H2,(H2,12,17)(H,18,19)/t6-/m0/s1	N(2)-(2,4,6-trinitrophenyl)-L-glutamine		chebi:83822		pmid	22877585;	;formula	C11H11N5O9
chebi:113586				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		594.701	InChI=1S/C35H38N4O5/c1-24-20-39(25(2)23-40)35(42)31-19-28(37-34(41)27-15-17-36-18-16-27)11-14-32(31)44-33(24)22-38(3)21-26-9-12-30(13-10-26)43-29-7-5-4-6-8-29/h4-19,24-25,33,40H,20-23H2,1-3H3,(H,37,41)/t24-,25-,33+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	NYKHOXZKFLRULB-UTKFAANNSA-N	C35H38N4O5		chebi:35618		lincs	LSM-25018;	;formula	C35H38N4O5
chebi:84577				1-palmitoyl-2-(9Z-heptadecenoyl)-sn-glycero-3-phosphocholine		ASFWPRURQHKRSL-DJEJVYNPSA-N	(2R)-2-[(9Z)-heptadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	PC(16:0/17:1(9Z))	PC(16:0/17:1)	1-hexadecanoyl-2-(9Z-heptadecenoyl)-sn-glycero-3-phosphocholine	C41H80NO8P	InChI=1S/C41H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,39H,6-17,19,21-38H2,1-5H3/b20-18-/t39-/m1/s1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCC	746.04960		chebi:86472		formula	C41H80NO8P;	;lipid_maps_instance	LMGP01010571
chebi:66492				yinyanghuo A		ZAUWPDSVLSOCDG-UHFFFAOYSA-N	InChI=1S/C25H24O6/c1-13(2)18(27)9-16-8-15(7-14-5-6-25(3,4)31-24(14)16)21-12-20(29)23-19(28)10-17(26)11-22(23)30-21/h5-8,10-12,18,26-28H,1,9H2,2-4H3	420.45450	5,7-dihydroxy-8'-(2-hydroxy-3-methylbut-3-en-1-yl)-2',2'-dimethyl-2'H,4H-2,6'-bichromen-4-one	C25H24O6	CC(=C)C(O)Cc1cc(cc2C=CC(C)(C)Oc12)-c1cc(=O)c2c(O)cc(O)cc2o1		chebi:35681		pmid	8699184;	;formula	C25H24O6;	;lipid_maps_instance	LMPK12110428
chebi:76444				(S)-3-hydroxydecanedioyl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCC(O)=O	967.76600	HYEKPXJYCGYZEG-BBJTXHABSA-N	(S)-3-hydroxydecanedioyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-9-carboxy-3-hydroxynonanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C31H52N7O20P3S	InChI=1S/C31H52N7O20P3S/c1-31(2,26(45)29(46)34-10-9-20(40)33-11-12-62-22(43)13-18(39)7-5-3-4-6-8-21(41)42)15-55-61(52,53)58-60(50,51)54-14-19-25(57-59(47,48)49)24(44)30(56-19)38-17-37-23-27(32)35-16-36-28(23)38/h16-19,24-26,30,39,44-45H,3-15H2,1-2H3,(H,33,40)(H,34,46)(H,41,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,47,48,49)/t18-,19+,24+,25+,26-,30+/m0/s1		chebi:15455		formula	C31H52N7O20P3S
chebi:130474				(4S,7R)-4-methyl-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		OUCUEDBFYVUDIT-JQWIXIFHSA-N	266.340	C[C@H]1CCN2C=C(COC[C@H](NC1=O)C(C)C)N=N2	InChI=1S/C13H22N4O2/c1-9(2)12-8-19-7-11-6-17(16-15-11)5-4-10(3)13(18)14-12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,14,18)/t10-,12-/m0/s1	C13H22N4O2		chebi:24995		lincs	LSM-42023;	;formula	C13H22N4O2
chebi:97485				N-[(1R,3R,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide		509.502	InChI=1S/C27H25F2N3O5/c28-17-3-5-22(29)16(8-17)13-31-25(34)11-19-10-21-20-9-18(32-27(35)15-2-1-7-30-12-15)4-6-23(20)37-26(21)24(14-33)36-19/h1-9,12,19,21,24,26,33H,10-11,13-14H2,(H,31,34)(H,32,35)/t19-,21-,24-,26+/m1/s1	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC5=C(C=CC(=C5)F)F	MRHMXTIRULDPKA-UNMCOINBSA-N	C27H25F2N3O5				lincs	LSM-8864;	;formula	C27H25F2N3O5
chebi:88515				11-trans-Leukotriene C4		Leukotriene C2	(5S,6R,7E,9E,11E,14Z)-6-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid	5S-Hydroxy-6R-(S-glutathionyl)-7E,9E,11E14Z-eicosatetraenoate	C30H47N3O9S	[R-[R*,S*-(E,E,E,Z)]]-N-[S-[1-(4-carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl]-N-L-gamma-glutamyl-L-cysteinyl]-Glycine	InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9+,12-11+,16-13+/t22-,23-,24-,25+/m0/s1	625.776	5S-Hydroxy-6R-(S-glutathionyl)-7E,9E,11E14Z-eicosatetraenoic acid	11-trans-LTC4	S([C@@H]([C@@H](O)CCCC(O)=O)/C=C/C=C/C=C/C/C=C\\CCCCC)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	[R-[R*,S*-(E,E,E,Z)]]-N-[S-[1-(4-carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl]-N-L-g-glutamyl-L-cysteinyl]-Glycine	GWNVDXQDILPJIG-CCHJCNDSSA-N		chebi:16670		cas	74841-69-3;	;hmdb	HMDB05095;	;pmid	3023351	20671299;	;formula	C30H47N3O9S
chebi:47833				methionine sulfoximine		2-amino-4-(S-methylsulfonimidoyl)butanoic acid	SXTAYKAGBXMACB-UHFFFAOYSA-N	InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)	2-amino-4-(S-methylsulphonimidoyl)butyric acid	Methionine sulfoximine	180.22646	C5H12N2O3S	CS(=N)(=O)CCC(N)C(O)=O		chebi:83925		cas	1982-67-8;	;beilstein	1725509;	;formula	C5H12N2O3S
chebi:105416				N-(3-methoxyphenyl)-2-benzo[cd]indolamine		InChI=1S/C18H14N2O/c1-21-14-8-4-7-13(11-14)19-18-15-9-2-5-12-6-3-10-16(20-18)17(12)15/h2-11H,1H3,(H,19,20)	FHSZDGCXOARJMU-UHFFFAOYSA-N	C18H14N2O	274.317	COC1=CC=CC(=C1)NC2=NC3=CC=CC4=C3C2=CC=C4				lincs	LSM-16779;	;formula	C18H14N2O
chebi:105227				2-[(4-chlorophenyl)methylthio]-N-(2-hydroxy-5-nitrophenyl)acetamide		XLDYRTAPKQIASS-UHFFFAOYSA-N	C1=CC(=CC=C1CSCC(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])O)Cl	C15H13ClN2O4S	InChI=1S/C15H13ClN2O4S/c16-11-3-1-10(2-4-11)8-23-9-15(20)17-13-7-12(18(21)22)5-6-14(13)19/h1-7,19H,8-9H2,(H,17,20)	352.794				lincs	LSM-16590;	;formula	C15H13ClN2O4S
chebi:92944				10-[3-[4-(2-chloroethyl)-1-piperazinyl]propyl]-2-(trifluoromethyl)phenothiazine		C22H25ClF3N3S	C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCCl	InChI=1S/C22H25ClF3N3S/c23-8-11-28-14-12-27(13-15-28)9-3-10-29-18-4-1-2-5-20(18)30-21-7-6-17(16-19(21)29)22(24,25)26/h1-2,4-7,16H,3,8-15H2	WHVNGICQKYBDDP-UHFFFAOYSA-N	455.969				lincs	LSM-3198;	;formula	C22H25ClF3N3S
chebi:129850				4-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		C26H33N3O4S	483.625	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	InChI=1S/C26H33N3O4S/c1-18-14-29(19(2)17-30)34(31,32)26-11-10-23(22-8-6-20(13-27)7-9-22)12-24(26)33-25(18)16-28(3)15-21-4-5-21/h6-12,18-19,21,25,30H,4-5,14-17H2,1-3H3/t18-,19-,25-/m0/s1	DPPRDHUULHYEIR-MHPIHPPYSA-N		chebi:18379		lincs	LSM-41401;	;formula	C26H33N3O4S
chebi:129048				(3R)-4-(3-bromophenyl)-2-[(R)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		InChI=1S/C26H34BrN3O3S/c1-26(2,3)34(33)30-16-18-15-21(25(32)28-20-10-5-4-6-11-20)29-24(23(18)22(30)12-13-31)17-8-7-9-19(27)14-17/h7-9,14-15,20,22,31H,4-6,10-13,16H2,1-3H3,(H,28,32)/t22-,34-/m1/s1	548.537	C26H34BrN3O3S	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC(=CC=C3)Br)C(=O)NC4CCCCC4	GOUONEUIFNIXIX-GMWXTNTRSA-N				lincs	LSM-40600;	;formula	C26H34BrN3O3S
chebi:130660				(2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-1-(4-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile		365.494	C21H23N3OS	OJTGKSLRGSSVTQ-SLFFLAALSA-N	InChI=1S/C21H23N3OS/c1-2-17-13-26-21(23-17)24-18(11-22)20(19(24)12-25)16-9-7-15(8-10-16)14-5-3-4-6-14/h5,7-10,13,18-20,25H,2-4,6,12H2,1H3/t18-,19-,20+/m0/s1	CCC1=CSC(=N1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCC4)CO				lincs	LSM-42209;	;formula	C21H23N3OS
chebi:69916				sideroxylin		InChI=1S/C18H16O5/c1-9-16(21)15-13(20)8-14(11-4-6-12(19)7-5-11)23-18(15)10(2)17(9)22-3/h4-8,19,21H,1-3H3	QJSQOGJCHBXLAH-UHFFFAOYSA-N	COc1c(C)c(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c1C	C18H16O5	5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6,8-dimethyl-4H-chromen-4-one	4',5-dihydroxy-7-methoxy-6,8-dimethylflavone	312.31660		chebi:25401		lipid_maps_instance	LMPK12111016;	;pmid	21661731;	;formula	C18H16O5;	;reaxys	1327106
chebi:74633				tanghinigenin		388.49720	XHBYSYUHABSUKR-FNDHLWAUSA-N	[H][C@@]12C[C@@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@H](CC[C@]3(O)[C@@]11O[C@]1([H])C2)C1=CC(=O)OC1	InChI=1S/C23H32O5/c1-20-6-3-15(24)10-14(20)11-18-23(28-18)17(20)5-7-21(2)16(4-8-22(21,23)26)13-9-19(25)27-12-13/h9,14-18,24,26H,3-8,10-12H2,1-2H3/t14-,15-,16+,17+,18+,20-,21+,22+,23+/m0/s1	C23H32O5	(3beta,5beta,7alpha)-3,14-dihydroxy-7,8-epoxycard-20(22)-enolide		chebi:32955	chebi:74634	chebi:35681	chebi:26878		cas	6875-16-7;	;pmid	21787626;	;formula	C23H32O5;	;reaxys	1331216
chebi:223401				4',5-dihydroxydiclofenac		{2-[(2,6-dichloro-4-hydroxyphenyl)amino]-5-hydroxyphenyl}acetic acid	OC(=O)Cc1cc(O)ccc1Nc1c(Cl)cc(O)cc1Cl	C14H11Cl2NO4	4',5-dihydroxy DCF	InChI=1S/C14H11Cl2NO4/c15-10-5-9(19)6-11(16)14(10)17-12-2-1-8(18)3-7(12)4-13(20)21/h1-3,5-6,17-19H,4H2,(H,20,21)	DRZFITWJHHNHAD-UHFFFAOYSA-N	(2-(2,6-Dichloro-4-hydroxyanilino)-5-hydroxyphenyl)acetic acid	328.14700		chebi:23697	chebi:25384		cas	69002-86-4;	;pmid	15265128	2118185	10449188;	;formula	C14H11Cl2NO4;	;reaxys	4204964
chebi:90087				(2R)-2-[(1R)-1-hydroxy-12-\{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl\}dodecyl]hexacosanoic acid		C(CCCCCC1C(C1)CCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCC2C(C2)CCCCCCCCCCCCCCCCCCCC	(2R)-2-[(1R)-1-hydroxy-12-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}dodecyl]hexacosanoic acid	UJPOZISPJYFURI-VKIFZDACSA-N	1138.043	InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-38-44-50-56-62-68-76(78(80)81)77(79)69-63-57-51-45-39-43-49-55-61-67-75-71-74(75)66-60-54-48-42-37-34-33-36-41-47-53-59-65-73-70-72(73)64-58-52-46-40-35-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/t72?,73?,74?,75?,76-,77-/m1/s1	C78H152O3		chebi:24654	chebi:25438		pmid	12055308;	;formula	C78H152O3
chebi:118644				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[3-(4-morpholinyl)propylamino]-2-oxoethyl]-3-oxanyl]cyclopropanecarboxamide		383.483	InChI=1S/C19H33N3O5/c23-13-17-16(21-19(25)14-2-3-14)5-4-15(27-17)12-18(24)20-6-1-7-22-8-10-26-11-9-22/h14-17,23H,1-13H2,(H,20,24)(H,21,25)/t15-,16-,17-/m0/s1	WWDDUWFGCORCPA-ULQDDVLXSA-N	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NCCCN2CCOCC2)CO)NC(=O)C3CC3	C19H33N3O5				lincs	LSM-30093;	;formula	C19H33N3O5
chebi:107940				3-methyl-2-benzo[g]benzofurancarboxylic acid [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] ester		412.438	CC1=C(OC2=C1C=CC3=CC=CC=C32)C(=O)OCC(=O)N(CCC#N)C4=CC=CC=C4	InChI=1S/C25H20N2O4/c1-17-20-13-12-18-8-5-6-11-21(18)24(20)31-23(17)25(29)30-16-22(28)27(15-7-14-26)19-9-3-2-4-10-19/h2-6,8-13H,7,15-16H2,1H3	CTYJZSIPFIWHBS-UHFFFAOYSA-N	C25H20N2O4				lincs	LSM-19317;	;formula	C25H20N2O4
chebi:113124				5-chloro-N-(1,3-dioxo-5-isoindolyl)-2-thiophenecarboxamide		InChI=1S/C13H7ClN2O3S/c14-10-4-3-9(20-10)13(19)15-6-1-2-7-8(5-6)12(18)16-11(7)17/h1-5H,(H,15,19)(H,16,17,18)	C13H7ClN2O3S	306.726	C1=CC2=C(C=C1NC(=O)C3=CC=C(S3)Cl)C(=O)NC2=O	PIPQIFNHBHQVEK-UHFFFAOYSA-N		chebi:82851		lincs	LSM-24534;	;formula	C13H7ClN2O3S
chebi:65415				antroquinonol		COC1=C(OC)C(=O)[C@H](C)[C@@H](C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H]1O	InChI=1S/C24H38O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-20,22,26H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+/t19-,20-,22-/m1/s1	C24H38O4	LJTSIMVOOOLKOL-FNRDIUJOSA-N	390.55610	(4R,5R,6R)-4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohex-2-en-1-one		chebi:51689	chebi:47985	chebi:35681		pmid	17932820	21540101	19723512	21840189	21905011;	;formula	C24H38O4;	;reaxys	11257757
chebi:41744				N,N-dimethyl-1-(5-pyridin-3-ylfuran-2-yl)methanamine		N,N-DIMETHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE	202.25244	N,N-dimethyl-1-(5-pyridin-3-ylfuran-2-yl)methanamine	C12H14N2O		chebi:32876		pdbechem	D1G;	;formula	C12H14N2O
chebi:37510				anthralin		1,8-dihydroxy-9(10H)-anthracenone	Anthralin	NUZWLKWWNNJHPT-UHFFFAOYSA-N	InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2	C14H10O3	1,8-dihydroxyanthrone	226.22740	1,8-dihydroxyanthracen-9(10H)-one	Oc1cccc2Cc3cccc(O)c3C(=O)c12	1,8-dihydroxy-9-anthrone	dithranol				wikipedia	Dithranol;	;cas	1143-38-0;	;lincs	LSM-6530;	;kegg	D00233	C06831;	;formula	C14H10O3;	;beilstein	2054360;	;pmid	1640019	23488784	23594093	22931516	23079823	23088318	22335232	22370944;	;reaxys	2054360
chebi:126682				(5R,8R)-8-(phenylmethyl)-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		InChI=1S/C19H26N4O2/c1-14(2)18-12-25-13-23-17(11-20-22-23)9-8-16(19(24)21-18)10-15-6-4-3-5-7-15/h3-7,11,14,16,18H,8-10,12-13H2,1-2H3,(H,21,24)/t16-,18+/m1/s1	CC(C)[C@@H]1COCN2C(=CN=N2)CC[C@@H](C(=O)N1)CC3=CC=CC=C3	C19H26N4O2	ADLJLGXRUSRGBZ-AEFFLSMTSA-N	342.436				lincs	LSM-38245;	;formula	C19H26N4O2
chebi:97109				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-(dimethylamino)acetamide		InChI=1S/C23H33N3O5/c1-25(2)13-21(28)24-15-6-7-19-17(10-15)18-11-16(30-20(14-27)23(18)31-19)12-22(29)26-8-4-3-5-9-26/h6-7,10,16,18,20,23,27H,3-5,8-9,11-14H2,1-2H3,(H,24,28)/t16-,18+,20-,23-/m0/s1	431.526	C23H33N3O5	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)N4CCCCC4	MRLAOALNSBFOMY-IRLNJFMJSA-N		chebi:22475		lincs	LSM-8488;	;formula	C23H33N3O5
chebi:38584				1,3-difluorobenzene		1,3-difluorobenzene	m-difluorobenzene	UEMGWPRHOOEKTA-UHFFFAOYSA-N	C6H4F2	1,3-Difluorbenzol	meta-difluorobenzene	114.09277	InChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H	Fc1cccc(F)c1		chebi:38582		cas	372-18-9;	;formula	C6H4F2;	;gmelin	200891;	;beilstein	1904537;	;patent	CN101607874	CN1634895	CN1765887;	;pmid	22707282	15535712;	;reaxys	1904537
chebi:90017				PS(18:0/18:3(9Z,12Z,15Z))		PS(18:0/18:3w3)	Phosphatidylserine(36:3)	Phosphatidylserine(18:0/18:3w3)	PS(36:3)	PSer(18:0/18:3)	PSer(36:3)	FJJVJFAWOZTCBP-XCOFVSEPSA-N	InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,38-39H,3-5,7,9-11,13,15-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b8-6-,14-12-,20-18-/t38-,39+/m1/s1	(2S)-2-amino-3-({hydroxy[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid	PSer(18:0/18:3w3)	1-Stearoyl-2-alpha-linolenoyl-sn-glycero-3-phosphoserine	786.029	PS(18:0/18:3n3)	[H][C@](COP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])(=O)O)(C(O)=O)N	C42H76NO10P	PS(18:0/18:3)	1-Stearoyl-2-a-linolenoyl-sn-glycero-3-phosphoserine	PSer(18:0/18:3n3)	Phosphatidylserine(18:0/18:3n3)	Phosphatidylserine(18:0/18:3)		chebi:18303		hmdb	HMDB12381;	;pmid	20671299;	;formula	C42H76NO10P
chebi:117393				2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C21H22FNO7S	KRPAMDJISYPLOJ-CUYZEOOHSA-N	451.467	COC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F	InChI=1S/C21H22FNO7S/c1-28-20(25)10-14-9-17-16-8-13(4-7-18(16)30-21(17)19(11-24)29-14)23-31(26,27)15-5-2-12(22)3-6-15/h2-8,14,17,19,21,23-24H,9-11H2,1H3/t14-,17+,19+,21-/m1/s1		chebi:35358		lincs	LSM-28842;	;formula	C21H22FNO7S
chebi:124472				4-chloro-N-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		InChI=1S/C26H34ClN3O5S/c1-17-13-30(18(2)16-31)26(32)23-12-21(28-36(33,34)22-9-6-20(27)7-10-22)8-11-24(23)35-25(17)15-29(3)14-19-4-5-19/h6-12,17-19,25,28,31H,4-5,13-16H2,1-3H3/t17-,18+,25+/m0/s1	LRWRZSQCEACSFH-YYULODDRSA-N	536.085	C26H34ClN3O5S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO		chebi:35358		lincs	LSM-35914;	;formula	C26H34ClN3O5S
chebi:116028				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)CN3CCOCC3)C)OC)C	504.620	InChI=1S/C26H40N4O6/c1-6-24(31)27-20-7-8-21-22(13-20)36-17-19(3)30(25(32)16-29-9-11-35-12-10-29)14-18(2)23(34-5)15-28(4)26(21)33/h7-8,13,18-19,23H,6,9-12,14-17H2,1-5H3,(H,27,31)/t18-,19+,23-/m1/s1	C26H40N4O6	NQTWUKGAHCTDGB-SELNLUPBSA-N		chebi:24995		lincs	LSM-27484;	;formula	C26H40N4O6
chebi:125747				(1S)-2-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-N-propyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C26H31FN4O3/c1-3-10-28-25(33)31-15-26(16-31)14-30(12-17-4-6-18(27)7-5-17)22(13-32)24-23(26)20-9-8-19(34-2)11-21(20)29-24/h4-9,11,22,29,32H,3,10,12-16H2,1-2H3,(H,28,33)/t22-/m1/s1	466.549	CCCNC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=C(C=C5)F	WUJMIKHUVFPYKN-JOCHJYFZSA-N	C26H31FN4O3				lincs	LSM-37316;	;formula	C26H31FN4O3
chebi:67638				(+)-(7R,7'R,7''S,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''',5,5'-hexamethoxy-7,9':7',9-diepoxy-4,8'':4',8'''-bisoxy-8,8'-dineolignan-7'',7''',9'',9'''-tetraol		COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@@H](O)c2cccc(O)c2OC)c(OC)c1	C42H50O16	810.83680	(1S,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1S,2S)-1,3-dihydroxy-1-(3-hydroxy-2-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol	NQKMDFWGODIBLN-POWQJAJFSA-N	InChI=1S/C42H50O16/c1-49-29-12-21(10-11-27(29)45)36(47)34(17-43)57-41-30(50-2)13-22(14-31(41)51-3)38-25-19-56-39(26(25)20-55-38)23-15-32(52-4)42(33(16-23)53-5)58-35(18-44)37(48)24-8-7-9-28(46)40(24)54-6/h7-16,25-26,34-39,43-48H,17-20H2,1-6H3/t25-,26-,34+,35+,36+,37+,38+,39+/m1/s1		chebi:15734	chebi:35681	chebi:51681		pmid	21469695;	;formula	C42H50O16
chebi:110958				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C29H41N3O5	AOLQWFIMADKXQA-RYBWSMFQSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC	511.654	InChI=1S/C29H41N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,33H,8-10,15,17-19H2,1-4H3,(H,31,34)/t20-,21+,22-,27+/m1/s1		chebi:24995		lincs	LSM-22402;	;formula	C29H41N3O5
chebi:78001				N-dodecanoylphytosphingosine		InChI=1S/C30H61NO4/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-28(33)30(35)27(26-32)31-29(34)25-23-21-19-16-12-10-8-6-4-2/h27-28,30,32-33,35H,3-26H2,1-2H3,(H,31,34)/t27-,28+,30-/m0/s1	N-dodecanoyl-4-hydroxysphingosine	N-(dodecanoyl)-4-hydroxysphinganine	C30H61NO4	N-lauroylphytosphingosine	499.80960	N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]dodecanamide	NGPJDSJKORHGMX-LXQNXJGFSA-N	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC	N-lauroyl-4-hydroxysphingosine		chebi:31998		pmid	11356846;	;formula	C30H61NO4;	;reaxys	10777629
chebi:90035				PS(18:0/16:0)		764.023	C40H78NO10P	[H][C@](COP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N	WZFUPCSEUKNOBF-AARKOHAPSA-N	1-Stearoyl-2-palmitoyl-sn-glycero-3-phosphoserine	Phosphatidylserine(18:0/16:0)	PS(34:0)	Phosphatidylserine(34:0)	InChI=1S/C40H78NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h36-37H,3-35,41H2,1-2H3,(H,44,45)(H,46,47)/t36-,37+/m1/s1	PSer(34:0)	(2S)-2-amino-3-({[(2R)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid	PSer(18:0/16:0)		chebi:18303		hmdb	HMDB12376;	;pmid	20671299;	;formula	C40H78NO10P
chebi:42682		chebi:42675	chebi:30760		3-aminobenzoic acid		3-AMINOBENZOIC ACID	MABA	3-Aminobenzoesaeure	3-carboxyaniline	m-Aminobenzoesaeure	3-aminobenzoic acid	InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)	Nc1cccc(c1)C(O)=O	XFDUHJPVQKIXHO-UHFFFAOYSA-N	C7H7NO2	m-aminobenzoic acid	m-carboxyaniline	137.13602		chebi:22495		wikipedia	3-Aminobenzoic_acid;	;beilstein	471603;	;pdbechem	GAB;	;gmelin	27389;	;formula	C7H7NO2	137.13602;	;cas	99-05-8;	;metacyc	HMDB01891;	;drugbank	DB02054;	;reaxys	471603;	;pmid	23745966	23851602
chebi:93113				LSM-3417		InChI=1S/C16H14N3O7P/c20-14(21)9-19-15(22)13(17-16(19)23)8-11-2-1-7-18(11)10-3-5-12(6-4-10)27(24,25)26/h1-8H,9H2,(H,17,23)(H,20,21)(H2,24,25,26)	VKJPUPMRCWBZLR-UHFFFAOYSA-N	C16H14N3O7P	391.273	C1=CN(C(=C1)C=C2C(=O)N(C(=O)N2)CC(=O)O)C3=CC=C(C=C3)P(=O)(O)O				lincs	LSM-3417;	;formula	C16H14N3O7P
chebi:118603				N-[(2-fluorophenyl)methyl]-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		448.510	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC=CC=C3F	HGNKQCISEGSFPB-IOMROCGXSA-N	C22H25FN2O5S	InChI=1S/C22H25FN2O5S/c1-15-6-9-18(10-7-15)31(28,29)25-20-11-8-17(30-21(20)14-26)12-22(27)24-13-16-4-2-3-5-19(16)23/h2-11,17,20-21,25-26H,12-14H2,1H3,(H,24,27)/t17-,20+,21+/m0/s1		chebi:35358		lincs	LSM-30052;	;formula	C22H25FN2O5S
chebi:79745				3-hydroxy-2,8-dichlorodibenzofuran		253.08100	2,8-dichlorodibenzo[b,d]furan-3-ol	C12H6Cl2O2	2,8-Dichloro-3-dibenzofuranol	InChI=1S/C12H6Cl2O2/c13-6-1-2-11-7(3-6)8-4-9(14)10(15)5-12(8)16-11/h1-5,15H	Oc1cc2oc3ccc(Cl)cc3c2cc1Cl	JJGRAQAFEHZQKC-UHFFFAOYSA-N				kegg	C15243;	;formula	C12H6Cl2O2
chebi:79900				17-Methyl-5alpha-androstane-11beta,17beta-diol		306.48280	XAECMTJMUAHJFL-BIQOYULWSA-N	C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	InChI=1S/C20H34O2/c1-18-10-5-4-6-13(18)7-8-14-15-9-11-20(3,22)19(15,2)12-16(21)17(14)18/h13-17,21-22H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18+,19+,20+/m1/s1	C20H34O2				kegg	C15399;	;formula	C20H34O2
chebi:73923				(24R)-1alpha,24-dihydroxy-22-oxavitamin D3		[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C)[C@H](C)OC[C@H](O)C(C)C	InChI=1S/C26H42O4/c1-16(2)25(29)15-30-18(4)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(27)14-24(28)17(20)3/h8-9,16,18,21-25,27-29H,3,6-7,10-15H2,1-2,4-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,25-,26+/m0/s1	C26H42O4	(1S,3R,5Z,7E,9xi,20S)-20-{[(2R)-2-hydroxy-3-methylbutyl]oxy}-9,10-secopregna-5,7,10-triene-1,3-diol	(24R)-1alpha,24-dihydroxy-22-oxacholecalciferol	(5Z,7E)-(1S,3R,24R)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol	QBLPQGCPHVNTFS-KJWIQCNYSA-N	418.60930		chebi:25698		reaxys	6690416;	;formula	C26H42O4;	;lipid_maps_instance	LMST03020056
chebi:126752				1-[(2S,3R)-3-[4-(2-fluorophenyl)phenyl]-2-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazaspiro[3.3]heptan-1-yl]ethanone		IZJRUFXUXJSKKQ-JWQCQUIFSA-N	CC(=O)N1[C@@H]([C@H](C12CN(C2)CC3CCOCC3)C4=CC=C(C=C4)C5=CC=CC=C5F)CO	438.535	C26H31FN2O3	InChI=1S/C26H31FN2O3/c1-18(31)29-24(15-30)25(26(29)16-28(17-26)14-19-10-12-32-13-11-19)21-8-6-20(7-9-21)22-4-2-3-5-23(22)27/h2-9,19,24-25,30H,10-17H2,1H3/t24-,25-/m1/s1				lincs	LSM-38315;	;formula	C26H31FN2O3
chebi:40305				2-methyl-2-(4-\{[(\{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl\}carbonyl)amino]methyl\}phenoxy)propanoic acid		2-METHYL-2-(4-{[({4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-1,3-THIAZOL-5-YL}CARBONYL)AMINO]METHYL}PHENOXY)PROPANOIC ACID	478.48513	2-methyl-2-(4-{[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)amino]methyl}phenoxy)propanoic acid	C23H21F3N2O4S		chebi:48890		pdbechem	735;	;formula	C23H21F3N2O4S
chebi:9591				Tifluadom		393.479	CN1C(CNC(=O)c2ccsc2)CN=C(c2ccccc2F)c2ccccc12	C22H20FN3OS	InChI=1S/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27)	NPGABYHTDVGGJK-UHFFFAOYSA-N	Tifluadom				cas	83386-35-0;	;kegg	C11797	D02694;	;formula	C22H20FN3OS
chebi:58192				quercitrin-7-olate		C21H19O11	3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate	quercitrin	InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/p-1/t7-,15-,17+,18+,21-/m0/s1	quercitrin-7-olate anion	C[C@@H]1O[C@@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O	3-[(alpha-L-rhamnopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate	quercitrin-7-olate(1-)	OXGUCUVFOIWWQJ-HQBVPOQASA-M	447.36900				metacyc	QUERCITRIN;	;formula	C21H19O11
chebi:95214				2-(3,5-dimethyl-1-pyrazolyl)-1-[3-[oxo-(3-propan-2-yloxyphenyl)methyl]-1-piperidinyl]ethanone		LLULZOSOUFKNIG-UHFFFAOYSA-N	InChI=1S/C22H29N3O3/c1-15(2)28-20-9-5-7-18(12-20)22(27)19-8-6-10-24(13-19)21(26)14-25-17(4)11-16(3)23-25/h5,7,9,11-12,15,19H,6,8,10,13-14H2,1-4H3	383.485	C22H29N3O3	CC1=CC(=NN1CC(=O)N2CCCC(C2)C(=O)C3=CC(=CC=C3)OC(C)C)C		chebi:76224		lincs	LSM-6510;	;formula	C22H29N3O3
chebi:78386				1-[1-(2-benzylphenoxy)propan-2-yl]piperidine		1-[1-(2-benzylphenoxy)propan-2-yl]piperidine		chebi:35618		formula	
chebi:1996				5,6-Dehydrolupanine		GSQQGCZVTAUICD-BPCQOVAHSA-N	O=C1CCC=C2[C@@H]3C[C@@H](CN12)[C@@H]1CCCCN1C3	InChI=1S/C15H22N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h5,11-13H,1-4,6-10H2/t11?,12?,13-/m0/s1	C15H22N2O	5,6-Dehydrolupanine	246.349				cas	32101-29-4;	;kegg	C10764;	;knapsack	C00002219;	;formula	C15H22N2O
chebi:62058				alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-alpha-D-Rhap		C18H32O13	6-deoxy-alpha-D-mannopyranosyl-(1->3)-6-deoxy-alpha-D-mannopyranosyl-(1->2)-6-deoxy-alpha-D-mannopyranose	alpha-D-Rha-(1->3)-alpha-D-Rha-(1->2)-alpha-D-Rha	456.43890	C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O	alpha-D-rhamnopyranosyl-(1->3)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranose	OSPGNJQPCHJVFG-NAVBLJQLSA-N	InChI=1S/C18H32O13/c1-4-8(20)11(23)15(16(26)27-4)31-18-13(25)14(9(21)6(3)29-18)30-17-12(24)10(22)7(19)5(2)28-17/h4-26H,1-3H3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1	alpha-D-Rha-(1-3)-alpha-D-Rha-(1-2)-alpha-D-Rha				reaxys	9597914;	;formula	C18H32O13;	;pmid	8932301
chebi:97848				N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]ethyl]cyclobutanecarboxamide		C1CC(C1)C(=O)NCC[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	383.483	InChI=1S/C19H33N3O5/c23-13-17-16(21-18(24)12-22-8-10-26-11-9-22)5-4-15(27-17)6-7-20-19(25)14-2-1-3-14/h14-17,23H,1-13H2,(H,20,25)(H,21,24)/t15-,16-,17-/m1/s1	CARWJPWJJJMDHW-BRWVUGGUSA-N	C19H33N3O5		chebi:22475		lincs	LSM-9227;	;formula	C19H33N3O5
chebi:61333				1-butyl-3-methylimidazolium		C8H15N2	IQQRAVYLUAZUGX-UHFFFAOYSA-N	[C4mim]	N-butyl-N'-methylimidazolium	InChI=1S/C8H15N2/c1-3-4-5-10-7-6-9(2)8-10/h6-8H,3-5H2,1-2H3/q+1	CCCCn1cc[n+](C)c1	1-butyl-3-methyl-1H-imidazol-3-ium	139.21810	[bmim]		chebi:61321		formula	C8H15N2
chebi:69623				Hypocrellol B		C32H50O4	InChI=1S/C32H50O4/c1-20(33)36-26-15-16-30(6)23-14-18-31(7)22(21-9-12-27(35-19-21)29(4,5)34)13-17-32(31,8)24(23)10-11-25(30)28(26,2)3/h10,14,21-22,25-27,34H,9,11-13,15-19H2,1-8H3/t21-,22+,25-,26-,27+,30+,31+,32-/m0/s1	498.73700	[H][C@@]1(CC[C@@H](OC1)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]12C)OC(C)=O	RIESYZPVSNASTD-RRZFRIRNSA-N				pmid	21995505;	;formula	C32H50O4
chebi:6518				lomefloxacin hydrochloride		lomefloxacin HCl	KXEBLAPZMOQCKO-UHFFFAOYSA-N	InChI=1S/C17H19F2N3O3.ClH/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22;/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25);1H	(+-)-1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid monohydrochloride	C17H20ClF2N3O3	387.80900	Cl.CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12	1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride				cas	98079-52-8;	;drugbank	DB00978;	;kegg	C08053	D00873;	;reaxys	7506829;	;formula	C17H20ClF2N3O3
chebi:59865				emedastine difumarate		1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole bis[(2Z)-but-2-enedioate]	OC(=O)\\C=C/C(O)=O.OC(=O)\\C=C/C(O)=O.CCOCCn1c(nc2ccccc12)N1CCCN(C)CC1	FWLKKPKZQYVAFR-SPIKMXEPSA-N	1-(2-ethoxyethyl)-2-(4-methyl-1-homopiperazinyl)benzimidazole difumarate	534.55890	1-(2-ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)benzimidazole fumarate (1:2)	C25H34N4O9	emedastine fumarate	InChI=1S/C17H26N4O.2C4H4O4/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20;2*5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-	1-(2-ethoxyethyl)-2-(4-methylhexahydro-1H-1,4-diazepin-1-yl)benzimidazole fumarate (1:2)				cas	87233-62-3;	;drugbank	DB01084;	;kegg	D02249;	;beilstein	6049907;	;formula	C25H34N4O9
chebi:36307				glycosyl alditol		glycosyl alditols		chebi:17522		
chebi:85136		chebi:85631		(9E)-12-(phosphonooxy)octadecenoic acid		UJCSYVRPPFDKQR-FMIVXFBMSA-N	378.44070	CCCCCCC(C\\C=C\\CCCCCCCC(O)=O)OP(O)(O)=O	12-(phosphonooxy)elaidic acid	C18H35O6P	(9E)-12-(phosphonatooxy)octadec-9-enoic acid	InChI=1S/C18H35O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H2,21,22,23)/b12-9+		chebi:36952		formula	C18H35O6P
chebi:86232				1-[(1Z)-hexadecenyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine		(2R)-3-{[(1Z)-hexadec-1-en-1-yl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	CRBBMHQTIAELIS-KQBBALDBSA-N	PC(P-16:0/18:1(9Z))	744.078	C(CCCCCCC/C=C\\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])CO/C=C\\CCCCCCCCCCCCCC	InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,34,37,41H,6-19,21,23-33,35-36,38-40H2,1-5H3/b22-20-,37-34-/t41-/m1/s1	C42H82NO7P		chebi:77294		hmdb	HMDB11210;	;formula	C42H82NO7P;	;lipid_maps_instance	LMGP01030006
chebi:66296				rediocide G		814.91320	InChI=1S/C46H54O13/c1-25-22-32-43(52)35(25)55-33(48)17-11-10-16-31(54-39(49)29-12-6-4-7-13-29)28-20-18-27(19-21-28)23-41(3,51)45(53)36-26(2)44(32)34(37-42(24-47,56-37)40(43)50)38(45)58-46(57-36,59-44)30-14-8-5-9-15-30/h4-17,25-28,31-32,34-38,40,47,50-53H,18-24H2,1-3H3/b16-10-,17-11+/t25-,26+,27?,28?,31-,32+,34-,35-,36-,37-,38+,40+,41+,42-,43+,44-,45-,46-/m0/s1	[H][C@@]12C[C@H](C)[C@@H]3OC(=O)\\C=C\\C=C/[C@H](OC(=O)c4ccccc4)C4CCC(CC4)C[C@@](C)(O)[C@]4(O)[C@H]5O[C@]6(O[C@@H]4[C@]([H])([C@@H]4O[C@]4(CO)[C@@H](O)[C@@]13O)[C@]2(O6)[C@@H]5C)c1ccccc1	VAEBJJRRTFBWLJ-JKUKCDQCSA-N	C46H54O13		chebi:32955	chebi:36054	chebi:37668	chebi:71989		pmid	16204992;	;formula	C46H54O13;	;reaxys	20035836
chebi:85035				methyl-Co(2+)		methyl-Co(III)	methylcobalt(2+)	InChI=1S/CH3.Co/h1H3;/q;+2	C[Co++]	YMTZLGGIBUNCMX-UHFFFAOYSA-N	CH3Co	73.96660				reaxys	3535089;	;formula	CH3Co
chebi:113352				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)[C@@H](C)CO	GSLUEEWCAUTOBV-IPJJNNNSSA-N	C23H35N5O5S	493.621	InChI=1S/C23H35N5O5S/c1-17-7-5-8-21(11-17)34(31,32)26(4)14-22-18(2)13-27(19(3)15-29)23(30)9-6-10-28-20(16-33-22)12-24-25-28/h5,7-8,11-12,18-19,22,29H,6,9-10,13-16H2,1-4H3/t18-,19-,22-/m0/s1		chebi:24995		lincs	LSM-24763;	;formula	C23H35N5O5S
chebi:87336				2-phenylethyl pivalate		DPVYDTACPLLHCF-UHFFFAOYSA-N	CC(C)(C)C(=O)OCCc1ccccc1	InChI=1S/C13H18O2/c1-13(2,3)12(14)15-10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3	Phenylethyl trimethylacetate	C13H18O2	2-phenylethyl 2,2-dimethylpropanoate	206.28080		chebi:50784		cas	67662-96-8;	;reaxys	1870457;	;formula	C13H18O2
chebi:86925				S-8-O-4-G-8,5-G		584.225761972	C31H36O11	COC=1C=C(C=CC1OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O)C3C(CO)C=4C=C(\\C=C\\CO)C=C(C4O3)OC	InChI=1S/C31H36O11/c1-37-23-12-18(30-21(15-33)20-10-17(6-5-9-32)11-26(40-4)31(20)42-30)7-8-22(23)41-27(16-34)28(35)19-13-24(38-2)29(36)25(14-19)39-3/h5-8,10-14,21,27-28,30,32-36H,9,15-16H2,1-4H3/b6-5+	NFMXTDHHBBZYKY-AATRIKPKSA-N				formula	C31H36O11
chebi:105793				N-(1,3-benzothiazol-2-yl)-2-cyclohexylacetamide		C15H18N2OS	C1CCC(CC1)CC(=O)NC2=NC3=CC=CC=C3S2	274.383	OAAOZGZZBCUXNT-UHFFFAOYSA-N	InChI=1S/C15H18N2OS/c18-14(10-11-6-2-1-3-7-11)17-15-16-12-8-4-5-9-13(12)19-15/h4-5,8-9,11H,1-3,6-7,10H2,(H,16,17,18)				lincs	LSM-17155;	;formula	C15H18N2OS
chebi:84863				omega-hydroxyoctacosanoic acid		InChI=1S/C28H56O3/c29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28(30)31/h29H,1-27H2,(H,30,31)	440.74240	OCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	28-hydroxyoctacosanoic acid	DQDKWDYKDPDWMY-UHFFFAOYSA-N	omega-hydroxymontanic acid	C28H56O3	28-hydroxymontanic acid		chebi:10615		reaxys	1915327;	;formula	C28H56O3;	;lipid_maps_instance	LMFA01050220
chebi:102630				(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-N-(4-phenylphenyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		SJOVMCPVBGRFMC-JUIYCPNDSA-N	InChI=1S/C28H29N3O3/c32-17-23-22-16-30-24(7-4-8-25(30)33)26(22)31(15-18-9-10-18)27(23)28(34)29-21-13-11-20(12-14-21)19-5-2-1-3-6-19/h1-8,11-14,18,22-23,26-27,32H,9-10,15-17H2,(H,29,34)/t22-,23-,26+,27-/m1/s1	C28H29N3O3	C1CC1CN2[C@H]3[C@H](CN4C3=CC=CC4=O)[C@H]([C@@H]2C(=O)NC5=CC=C(C=C5)C6=CC=CC=C6)CO	455.549				lincs	LSM-13977;	;formula	C28H29N3O3
chebi:87440				3-pyridinol		3-hydroxypyridine	pyridin-3-ol	m-hydroxypyridine	Oc1cccnc1	InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H	3-pyridol	C5H5NO	GRFNBEZIAWKNCO-UHFFFAOYSA-N	beta-hydroxypyridine	95.09930				chemspider	7683;	;formula	C5H5NO;	;cas	109-00-2;	;metacyc	CPD-12318;	;pmid	25894772	23543363;	;reaxys	105699
chebi:118312				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(phenylmethyl)-1-triazolyl]ethyl]-3-oxanyl]-2-pyridinecarboxamide		421.493	C23H27N5O3	C1C[C@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)CC3=CC=CC=C3)CO)NC(=O)C4=CC=CC=N4	GMABBLNRVHCWFG-VWPQPMDRSA-N	InChI=1S/C23H27N5O3/c29-16-22-20(25-23(30)21-8-4-5-12-24-21)10-9-19(31-22)11-13-28-15-18(26-27-28)14-17-6-2-1-3-7-17/h1-8,12,15,19-20,22,29H,9-11,13-14,16H2,(H,25,30)/t19-,20+,22-/m0/s1				lincs	LSM-29761;	;formula	C23H27N5O3
chebi:103409				4,4,4-trifluoro-N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)35-23-10-11-25-24(15-23)28(40)37(21(4)18-38)16-20(3)26(42-14-8-7-9-22(5)43-25)17-36(6)27(39)12-13-30(31,32)33/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H2,34,35,41)/t20-,21+,22-,26-/m0/s1	C30H47F3N4O6	NPRRWKGRZALGNG-MSZDEVHKSA-N	616.714	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F		chebi:24995		lincs	LSM-14753;	;formula	C30H47F3N4O6
chebi:98139				2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		C33H31FN2O7S	InChI=1S/C33H31FN2O7S/c34-22-8-13-27(14-9-22)44(39,40)36-23-10-15-30-28(16-23)29-17-26(42-31(20-37)33(29)43-30)18-32(38)35-19-21-6-11-25(12-7-21)41-24-4-2-1-3-5-24/h1-16,26,29,31,33,36-37H,17-20H2,(H,35,38)/t26-,29+,31-,33-/m1/s1	BHEWHBNGLCOXBN-WQUCLCEVSA-N	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6	618.674		chebi:35618		lincs	LSM-9518;	;formula	C33H31FN2O7S
chebi:115419				3-fluoro-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-11-19(27-23(29)17-6-5-7-18(25)10-17)8-9-20(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16+,22+/m0/s1	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C	DKOCUBLREHHOPE-WJONJSRFSA-N	C24H30FN3O4	443.512		chebi:24995		lincs	LSM-26876;	;formula	C24H30FN3O4
chebi:38028		chebi:3983	chebi:14042		cyanuric acid		Cyanursaeure	s-triazine-2,4,6-triol	s-2,4,6-triazinetriol	triazine-2,4,6-triol	sym-triazinetriol	C3H3N3O3	ZFSLODLOARCGLH-UHFFFAOYSA-N	Oc1nc(O)nc(O)n1	tricyanic acid	1,3,5-Triazin-2,4,6-triol	Zyanursaeure	cyanurate	sym-triazine-2,4,6-triol	129.07434	InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)	trihydroxycyanidine	2,4,6-trihydroxy-1,3,5-triazine	1,3,5-triazine-2,4,6-triol	Cyanuric acid				wikipedia	Cyanuric_acid;	;um-bbd_compid	c0163;	;kegg	C06554;	;hmdb	HMDB41861;	;gmelin	217836;	;formula	C3H3N3O3	129.07434;	;cas	108-80-5	504-19-8;	;beilstein	607755;	;pmid	24418618	25818466	24304959;	;reaxys	607755
chebi:27598		chebi:8184	chebi:26107		physcion 8-gentiobioside		C1=C(C=2C(C=3C(=CC(=CC3C(C2C=C1OC)=O)C)O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O	608.546	C28H32O15	YMXXCMGLMRYEQD-BFTLVBKUSA-N	InChI=1S/C28H32O15/c1-9-3-11-17(13(30)4-9)22(34)18-12(19(11)31)5-10(39-2)6-14(18)41-28-26(38)24(36)21(33)16(43-28)8-40-27-25(37)23(35)20(32)15(7-29)42-27/h3-6,15-16,20-21,23-30,32-33,35-38H,7-8H2,1-2H3/t15-,16-,20-,21-,23+,24+,25-,26-,27-,28-/m1/s1	Physcion 8-O-beta-D-gentiobioside	8-hydroxy-3-methoxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	Physcion 8-gentiobioside	Physcion diglucoside		chebi:37483		beilstein	5692919;	;kegg	C10382;	;formula	C28H32O15;	;lipid_maps_instance	LMPK13040012;	;cas	84268-38-2;	;knapsack	C00002849
chebi:67821				lichexanthone		1-hydroxy-3,6-dimethoxy-8-methylxanthen-9-one	1-hydroxy-3,6-dimethoxy-8-methyl-9H-xanthen-9-one	C16H14O5	286.27940	QDLAGTHXVHQKRE-UHFFFAOYSA-N	InChI=1S/C16H14O5/c1-8-4-9(19-2)6-12-14(8)16(18)15-11(17)5-10(20-3)7-13(15)21-12/h4-7,17H,1-3H3	COc1cc(C)c2c(c1)oc1cc(OC)cc(O)c1c2=O		chebi:51149	chebi:35618		cas	15222-53-4;	;knapsack	C00037418;	;reaxys	274869;	;formula	C16H14O5;	;pmid	21438586
chebi:112291				2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-3-phenylpropanoic acid		InChI=1S/C20H17NO5S2/c1-26-16-10-13(7-8-15(16)22)11-17-18(23)21(20(27)28-17)14(19(24)25)9-12-5-3-2-4-6-12/h2-8,10-11,14,22H,9H2,1H3,(H,24,25)	415.486	SXGGEIQEHFCTTO-UHFFFAOYSA-N	COC1=C(C=CC(=C1)C=C2C(=O)N(C(=S)S2)C(CC3=CC=CC=C3)C(=O)O)O	C20H17NO5S2				lincs	LSM-23703;	;formula	C20H17NO5S2
chebi:62860				4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(4-)		4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-di-trans,octa-cis-undecaprenol	4,6-CH3(CO2H)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(4-)	C88H138O35P2	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]5COC(C)(O[C@H]5[C@H](O)[C@@H]4O)C([O-])=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O	4,6-O-(1-carboxyethylidene)-beta-D-Manp-(1->4)-beta-D-GlcpA-(1->2)-alpha-D-Manp-(1->3)-beta-D-Glcp-(1->4)-alpha-D-Glcp-1-diphospho-ditrans,polycis-undecaprenol(4-)	InChI=1S/C88H142O35P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-111-124(106,107)123-125(108,109)122-85-73(100)68(95)75(63(48-91)114-85)116-84-74(101)77(66(93)62(47-90)112-84)117-86-79(67(94)65(92)61(46-89)113-86)119-83-72(99)70(97)78(80(120-83)81(102)103)118-82-71(98)69(96)76-64(115-82)49-110-88(13,121-76)87(104)105/h24,26,28,30,32,34,36,38,40,42,44,61-80,82-86,89-101H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-4/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71+,72-,73-,74-,75-,76-,77+,78+,79+,80+,82+,83-,84+,85-,86-,88?/m1/s1	4,6-Me(CO2H)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(4-)	4,6-O-(1-carboxyethylidene)-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(4-)	1817.96380	RIYSMWRELQLQLB-JFOSXXDBSA-J	4,6-CH3(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(4-)				formula	C88H138O35P2
chebi:99269				(2R,3R,3aS,9bS)-N-(2,3-dihydro-1H-inden-2-yl)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide		COC1=CC=CC(=C1)C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4)C(=O)NC5CC6=CC=CC=C6C5)CO	CTULAYPPZYFJRD-VHCQPULKSA-N	InChI=1S/C28H29N3O4/c1-35-20-8-4-7-18(13-20)21-9-10-24-25-22(14-31(24)28(21)34)23(15-32)26(30-25)27(33)29-19-11-16-5-2-3-6-17(16)12-19/h2-10,13,19,22-23,25-26,30,32H,11-12,14-15H2,1H3,(H,29,33)/t22-,23-,25+,26-/m1/s1	C28H29N3O4	471.549				lincs	LSM-10648;	;formula	C28H29N3O4
chebi:76155				cis-piceid		OC[C@H]1O[C@@H](Oc2cc(O)cc(\\C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	cis-resveratrol 3-O-beta-D-glucoside	3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl beta-D-glucopyranoside	C20H22O8	cis-resveratrol 3-beta-glucoside	InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1-/t16-,17-,18+,19-,20-/m1/s1	390.38390	cis-resveratrol 3-beta-D-glucoside	HSTZMXCBWJGKHG-BUFXCDORSA-N		chebi:22798		reaxys	7417618;	;formula	C20H22O8
chebi:67499				gordonoside K		InChI=1S/C47H74O19/c1-42(2)14-15-47(41(60)66-39-32(55)30(53)29(52)23(18-48)62-39)21(16-42)20-8-9-25-44(5)12-11-27(43(3,4)24(44)10-13-45(25,6)46(20,7)17-26(47)50)63-40-34(57)35(33(56)36(65-40)37(58)59)64-38-31(54)28(51)22(49)19-61-38/h8,21-36,38-40,48-57H,9-19H2,1-7H3,(H,58,59)/t21-,22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,32+,33-,34+,35-,36-,38-,39-,40+,44-,45+,46+,47+/m0/s1	943.07910	CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	CGHIFJOGGKUIFS-SPTOROIVSA-N	C47H74O19	1-O-[(3beta,16alpha)-3-{[3-O-(alpha-L-arabinopyranosyl)-beta-D-glucopyranuronosyl]oxy}-16-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose		chebi:15341	chebi:33308		reaxys	21534291;	;formula	C47H74O19;	;pmid	21473609
chebi:26978				thiouridine		thiouridines		chebi:27242		formula	
chebi:128503				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		C29H32Cl2N4O4	InChI=1S/C29H32Cl2N4O4/c1-18-14-35(19(2)17-36)29(38)23-13-22(33-28(37)21-8-10-32-11-9-21)5-7-26(23)39-27(18)16-34(3)15-20-4-6-24(30)25(31)12-20/h4-13,18-19,27,36H,14-17H2,1-3H3,(H,33,37)/t18-,19-,27+/m0/s1	571.496	GNLIZSFOCYRQDY-RWYJCYHVSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO		chebi:25529		lincs	LSM-40057;	;formula	C29H32Cl2N4O4
chebi:5988				Isobrucein B		InChI=1S/C23H28O11/c1-8-5-11(25)17(27)21(3)10(8)6-12-22-7-32-23(20(30)31-4,18(28)13(26)15(21)22)16(22)14(19(29)34-12)33-9(2)24/h5,10,12-18,26-28H,6-7H2,1-4H3/t10-,12+,13+,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1	COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3C[C@H]1C(C)=CC(=O)[C@@H](O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	480.463	Isobrucein B	C23H28O11	WAYNIXHIORQRDI-RWLFMTGCSA-N				cas	53663-03-9;	;kegg	C08770;	;knapsack	C00003718;	;formula	C23H28O11
chebi:111211				5-(methoxymethyl)-2-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one		C12H11N3O2S	InChI=1S/C12H11N3O2S/c1-17-7-8-5-12(16)15-11(13-8)6-9(14-15)10-3-2-4-18-10/h2-6,14H,7H2,1H3	COCC1=CC(=O)N2C(=N1)C=C(N2)C3=CC=CS3	JNQPFFXDVXSWGX-UHFFFAOYSA-N	261.301				lincs	LSM-22667;	;formula	C12H11N3O2S
chebi:88139				6-hydro-beta-NADP(4-)		UADKDCHYFVMAQG-NNYOXOHSSA-J	1,6-dihydro-beta-NADP	InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-2,4,7-8,10-11,13-16,20-21,29-31H,3,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-4/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	741.390	C21H26N7O17P3	N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C(C=CC5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3OP(=O)([O-])[O-])O				metacyc	CPD-18084;	;formula	C21H26N7O17P3;	;pmid	25531177
chebi:116615				2,4-dichloro-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]benzamide		388.248	C1CCC2=C(C1)C=CC(=C2)C3=NN=C(O3)NC(=O)C4=C(C=C(C=C4)Cl)Cl	C19H15Cl2N3O2	InChI=1S/C19H15Cl2N3O2/c20-14-7-8-15(16(21)10-14)17(25)22-19-24-23-18(26-19)13-6-5-11-3-1-2-4-12(11)9-13/h5-10H,1-4H2,(H,22,24,25)	JYYQAILVCFGHGN-UHFFFAOYSA-N				lincs	LSM-28070;	;formula	C19H15Cl2N3O2
chebi:120554				1-[2-(4-morpholinyl)-2-oxoethyl]-2-pyrido[2,3-b][1,4]thiazinone		InChI=1S/C13H15N3O3S/c17-11(15-4-6-19-7-5-15)8-16-10-2-1-3-14-13(10)20-9-12(16)18/h1-3H,4-9H2	JBXSGLUTNLPNKU-UHFFFAOYSA-N	C1COCCN1C(=O)CN2C(=O)CSC3=C2C=CC=N3	C13H15N3O3S	293.343				lincs	LSM-31997;	;formula	C13H15N3O3S
chebi:69983				Mammea C/AB, (-)-		BZYSFJMTCUKKOB-HNNXBMFYSA-N	C24H32O5	400.50790	CCCCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)[C@@H](C)CC)c(O)c12	InChI=1S/C24H32O5/c1-6-8-9-10-16-13-18(25)29-24-17(12-11-14(3)4)22(27)20(23(28)19(16)24)21(26)15(5)7-2/h11,13,15,27-28H,6-10,12H2,1-5H3/t15-/m0/s1				pmid	21214226;	;formula	C24H32O5
chebi:76800				pikromycin(1+)		InChI=1S/C28H47NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h11-12,15-20,22,24-25,27,32,34H,10,13-14H2,1-9H3/p+1/b12-11+/t15-,16+,17-,18+,19-,20+,22-,24-,25+,27+,28+/m1/s1	pikromycin	C28H48NO8	UZQBOFAUUTZOQE-VSLWXVDYSA-O	CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@]1(C)O	(3R,5R,6S,7S,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-2,4,10-trioxooxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranoside	526.68260				metacyc	CPD-13835;	;formula	C28H48NO8
chebi:125770				2-cyclopropyl-1-[(2S,3R)-2-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		C1CC1CC(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CC=CC=N4)CO)C5=CC=CC=C5	377.480	InChI=1S/C23H27N3O2/c27-14-20-22(18-6-2-1-3-7-18)23(26(20)13-19-8-4-5-11-24-19)15-25(16-23)21(28)12-17-9-10-17/h1-8,11,17,20,22,27H,9-10,12-16H2/t20-,22-/m1/s1	WUXVANVITFJQQY-IFMALSPDSA-N	C23H27N3O2				lincs	LSM-37339;	;formula	C23H27N3O2
chebi:107718				2-(2-furanyl)-5-[4-(phenylmethyl)-1-piperazinyl]-4-oxazolecarbonitrile		HAMNLVCHMBVYCU-UHFFFAOYSA-N	C19H18N4O2	InChI=1S/C19H18N4O2/c20-13-16-19(25-18(21-16)17-7-4-12-24-17)23-10-8-22(9-11-23)14-15-5-2-1-3-6-15/h1-7,12H,8-11,14H2	C1CN(CCN1CC2=CC=CC=C2)C3=C(N=C(O3)C4=CC=CO4)C#N	334.373				lincs	LSM-19097;	;formula	C19H18N4O2
chebi:124006				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		576.750	InChI=1S/C29H44N4O6S/c1-21-17-33(22(2)20-34)29(35)26-16-25(31-40(5,36)37)9-10-27(26)39-23(3)8-6-7-15-38-28(21)19-32(4)18-24-11-13-30-14-12-24/h9-14,16,21-23,28,31,34H,6-8,15,17-20H2,1-5H3/t21-,22+,23+,28-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	GAZXHMFIMHCKKU-YFUNBVQMSA-N	C29H44N4O6S		chebi:24995		lincs	LSM-35448;	;formula	C29H44N4O6S
chebi:15784		chebi:12456	chebi:12564	chebi:7127	chebi:21521		N-acetyl-D-glucosamine 6-phosphate		301.18774	2-acetamido-2-deoxy-6-O-phosphono-D-glucopyranose	BRGMHAYQAZFZDJ-RTRLPJTCSA-N	InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1	N-acetyl-D-glucosamine 6-phosphate	CC(=O)N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O	C8H16NO9P	2-acetamido-2-deoxy-D-glucopyranose 6-(dihydrogen phosphate)	N-Acetyl-D-glucosamine 6-phosphate		chebi:15993		kegg	C00357;	;hmdb	HMDB01062;	;formula	C8H16NO9P;	;drugbank	DB03951;	;pmid	17077487	8125098	8747459;	;knapsack	C00019661;	;reaxys	2337906
chebi:118180				3-chloro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]benzenesulfonamide		C21H24ClN5O4S	C1C[C@@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=N3)CO)NS(=O)(=O)C4=CC(=CC=C4)Cl	InChI=1S/C21H24ClN5O4S/c22-15-4-3-5-17(12-15)32(29,30)25-19-8-7-16(31-21(19)14-28)9-11-27-13-20(24-26-27)18-6-1-2-10-23-18/h1-6,10,12-13,16,19,21,25,28H,7-9,11,14H2/t16-,19-,21-/m0/s1	KSHGYKMGUCEKKM-LRQRDZAKSA-N	477.966				lincs	LSM-29629;	;formula	C21H24ClN5O4S
chebi:35648				matridine		234.38042	[H][C@]12CCCN3CCC[C@]([H])([C@@]4([H])CCCCN4C1)[C@]23[H]	UENROKUHQFYYJA-YJNKXOJESA-N	matridine	C15H26N2	InChI=1S/C15H26N2/c1-2-8-17-11-12-5-3-9-16-10-4-6-13(15(12)16)14(17)7-1/h12-15H,1-11H2/t12-,13+,14+,15-/m0/s1				beilstein	82443;	;formula	C15H26N2
chebi:98133				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-5-(oxane-4-carbonyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C24H37N3O7S/c1-16-13-27(23(28)18-8-10-33-11-9-18)17(2)15-34-21-7-6-19(25-35(5,30)31)12-20(21)24(29)26(3)14-22(16)32-4/h6-7,12,16-18,22,25H,8-11,13-15H2,1-5H3/t16-,17-,22+/m1/s1	NPOMWXYRXNIYSA-YVHKJVDXSA-N	C24H37N3O7S	511.633	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCOCC3		chebi:24995		lincs	LSM-9512;	;formula	C24H37N3O7S
chebi:120999				3-(4-bromophenyl)-1H-pyrazole-5-carboxylic acid methyl ester		IRKMOAWZRZMSCU-UHFFFAOYSA-N	InChI=1S/C11H9BrN2O2/c1-16-11(15)10-6-9(13-14-10)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,13,14)	C11H9BrN2O2	281.105	COC(=O)C1=CC(=NN1)C2=CC=C(C=C2)Br				lincs	LSM-32442;	;formula	C11H9BrN2O2
chebi:81044				N-Acetylthienamycin		InChI=1S/C13H18N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/t6-,8-,10-/m1/s1	VUDXUIMGYZQRKK-GTNGPMTGSA-N	C13H18N2O5S	314.35700	C[C@@H](O)[C@@H]1[C@H]2CC(SCCNC(C)=O)=C(N2C1=O)C(O)=O		chebi:46633		kegg	C17377;	;formula	C13H18N2O5S
chebi:67359				pisonin B		COc1c(O)cc2oc(C)cc(=O)c2c1O	222.19410	5,7-dihydroxy-6-methoxy-2-methyl-4H-chromen-4-one	C11H10O5	WXEVCWAPVMCHML-UHFFFAOYSA-N	InChI=1S/C11H10O5/c1-5-3-6(12)9-8(16-5)4-7(13)11(15-2)10(9)14/h3-4,13-14H,1-2H3	5,7-dihydroxy-6-methoxy-2-methylchromone		chebi:35618		reaxys	19718133;	;formula	C11H10O5;	;pmid	21542597
chebi:83199				desferrialbomycin delta1		950.96700	N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-L-seryl-(3S)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrothiophen-2-yl]-D-serine	InChI=1S/C36H58N10O18S/c1-17(48)44(62)12-5-8-20(37)30(55)38-21(9-6-13-45(63)18(2)49)31(56)39-22(10-7-14-46(64)19(3)50)32(57)40-23(16-47)33(58)41-25(35(59)60)26(52)29-27(53)28(54)34(65-29)43-15-11-24(51)42(4)36(43)61/h11,15,20-23,25-29,34,47,52-54,62-64H,5-10,12-14,16,37H2,1-4H3,(H,38,55)(H,39,56)(H,40,57)(H,41,58)(H,59,60)/t20-,21-,22-,23-,25+,26-,27+,28+,29+,34+/m0/s1	CC(=O)N(O)CCC[C@H](N)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)[C@H]1S[C@H]([C@H](O)[C@H]1O)n1ccc(=O)n(C)c1=O)C(O)=O	C36H58N10O18S	deferrialbomycin delta1	CNKXFPHRGCBCDZ-RREKCFDTSA-N		chebi:83198		reaxys	877505;	;formula	C36H58N10O18S
chebi:16157		chebi:4101	chebi:59450	chebi:20911	chebi:12913	chebi:58491		D-arabinonate		C5H9O6	D-arabinonate	OC[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O	D-Arabinonate	165.12140	QXKAIJAYHKCRRA-JJYYJPOSSA-M	InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m1/s1		chebi:22595		beilstein	3589753;	;kegg	C00878;	;formula	C5H9O6	165.12140
chebi:122314				2-[(2R,5R,6R)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(4-methoxyphenyl)methyl]acetamide		C24H29N3O7	InChI=1S/C24H29N3O7/c1-31-17-5-2-15(3-6-17)12-25-23(29)11-18-7-8-19(22(13-28)34-18)27-24(30)26-16-4-9-20-21(10-16)33-14-32-20/h2-6,9-10,18-19,22,28H,7-8,11-14H2,1H3,(H,25,29)(H2,26,27,30)/t18-,19-,22+/m1/s1	COC1=CC=C(C=C1)CNC(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	BXPDQGCNKCQIEP-KNKQGSTJSA-N	471.504				lincs	LSM-33757;	;formula	C24H29N3O7
chebi:92323				N-[1-[2-(4-isothiocyanatophenyl)ethyl]-4-piperidinyl]-N-phenylpropanamide		VDKBIFPJULZUPU-UHFFFAOYSA-N	InChI=1S/C23H27N3OS/c1-2-23(27)26(21-6-4-3-5-7-21)22-13-16-25(17-14-22)15-12-19-8-10-20(11-9-19)24-18-28/h3-11,22H,2,12-17H2,1H3	C23H27N3OS	CCC(=O)N(C1CCN(CC1)CCC2=CC=C(C=C2)N=C=S)C3=CC=CC=C3	393.547				lincs	LSM-2391;	;formula	C23H27N3OS
chebi:82081				Glyodin		Glyodin acetate	368.59700	DYMNZCGFRHLNMT-UHFFFAOYSA-N	InChI=1S/C20H40N2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18-19-22-20;1-2(3)4/h2-19H2,1H3,(H,21,22);1H3,(H,3,4)	CC(O)=O.CCCCCCCCCCCCCCCCCC1=NCCN1	C22H44N2O2				cas	556-22-9;	;kegg	C18940;	;formula	C22H44N2O2
chebi:100072				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]ethyl]-3-oxanyl]-3-pyridinecarboxamide		C1C[C@H]([C@H](O[C@H]1CCNC(=O)NC2=CC=C(C=C2)C(F)(F)F)CO)NC(=O)C3=CN=CC=C3	466.454	InChI=1S/C22H25F3N4O4/c23-22(24,25)15-3-5-16(6-4-15)28-21(32)27-11-9-17-7-8-18(19(13-30)33-17)29-20(31)14-2-1-10-26-12-14/h1-6,10,12,17-19,30H,7-9,11,13H2,(H,29,31)(H2,27,28,32)/t17-,18-,19-/m1/s1	C22H25F3N4O4	JHFKDWZHMFMOKL-GUDVDZBRSA-N				lincs	LSM-11451;	;formula	C22H25F3N4O4
chebi:100300				1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S,3R)-3-methoxy-2-methyl-4-[methyl-[(1-methyl-4-imidazolyl)sulfonyl]amino]butyl]-3-[4-(trifluoromethyl)phenyl]urea		535.582	C22H32F3N5O5S	C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@H](CN(C)S(=O)(=O)C2=CN(C=N2)C)OC	InChI=1S/C22H32F3N5O5S/c1-15(19(35-5)11-29(4)36(33,34)20-12-28(3)14-26-20)10-30(16(2)13-31)21(32)27-18-8-6-17(7-9-18)22(23,24)25/h6-9,12,14-16,19,31H,10-11,13H2,1-5H3,(H,27,32)/t15-,16-,19-/m0/s1	DUWNSMSZAPHBFZ-BXWFABGCSA-N				lincs	LSM-11675;	;formula	C22H32F3N5O5S
chebi:26208				polyunsaturated fatty acid		polyunsaturated fatty acids	PUFA	PUFAs		chebi:27208		pmid	16380690	17891522	14977874
chebi:51012				(1S,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol		C8H10O2	(1S,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol	VQKKVCTZENPFCZ-YUMQZZPRSA-N	InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2/t7-,8-/m0/s1	138.16380	O[C@H]1C=CC=C(C=C)[C@@H]1O		chebi:51010		beilstein	7473391;	;formula	C8H10O2
chebi:59188				(R)-bitolterol		FZGVEKPRDOIXJY-QHCPKHFHSA-N	InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3/t23-/m0/s1	4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate)	C28H31NO5	461.54940	Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@@H](O)CNC(C)(C)C		chebi:3133		reaxys	11441874;	;formula	C28H31NO5
chebi:127828				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide		InChI=1S/C31H36F3N3O6S/c1-20-16-37(21(2)19-38)30(39)26-6-5-7-27(35-44(40,41)25-14-12-24(42-4)13-15-25)29(26)43-28(20)18-36(3)17-22-8-10-23(11-9-22)31(32,33)34/h5-15,20-21,28,35,38H,16-19H2,1-4H3/t20-,21-,28+/m1/s1	UAUOFZFFKSPQKO-CJYOKPGZSA-N	C31H36F3N3O6S	635.697	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO		chebi:35358		lincs	LSM-39384;	;formula	C31H36F3N3O6S
chebi:94705				N,6,6-trimethyl-N-(1-naphthalenylmethyl)-1-hept-2-en-4-ynamine		C21H25N	InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3	291.431	CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21	DOMXUEMWDBAQBQ-UHFFFAOYSA-N				lincs	LSM-5759;	;formula	C21H25N
chebi:81307				7-Oxatyphasterol		InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18+,19?,20?,21?,22?,23?,24+,25+,27+,28+/m0/s1	LLFIMDUWAVPJEJ-IPLAFFEMSA-N	(22R,23R,24S)-3alpha,22,23-Trihydroxy-7-oxa-5alpha-ergostane-6-one	464.67770	C28H48O5	CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3COC(=O)C4C[C@H](O)CC[C@]4(C)C3CC[C@]12C				kegg	C17735;	;formula	C28H48O5
chebi:94029				2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-8'-[oxo-(prop-2-enylamino)methyl]-3',4'-diphenyl-5-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]yl]prop-2-ynyl]propanedioic acid dimethyl ester		UKEFKMJMFRIXER-YPLGXPHSSA-N	InChI=1S/C46H43N3O10/c1-4-24-47-41(51)36-38-44(54)59-39(30-17-9-6-10-18-30)37(29-15-7-5-8-16-29)49(38)40(31-19-11-12-21-35(31)58-26-25-50)46(36)33-27-28(22-23-34(33)48-45(46)55)14-13-20-32(42(52)56-2)43(53)57-3/h4-12,15-19,21-23,27,32,36-40,50H,1,20,24-26H2,2-3H3,(H,47,51)(H,48,55)/t36-,37-,38-,39+,40+,46-/m0/s1	797.849	C46H43N3O10	COC(=O)C(CC#CC1=CC2=C(C=C1)NC(=O)[C@]23[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC=CC=C5OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NCC=C)C(=O)OC				lincs	LSM-4624;	;formula	C46H43N3O10
chebi:65335				3-deoxy-D-manno-octulosonate		3-deoxy-D-manno-octulosonate(1-)	3-deoxy-D-manno-octulosonate anion		chebi:33721		formula	
chebi:52862				1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine		5,5',6,6'-Tetrachloro-1,1',3,3'-tetraethylbenzimidazolocarbocyanine	XKWQNWOHLZAFPS-UHFFFAOYSA-N	[H]C(=CC([H])=C1N(CC)c2cc(Cl)c(Cl)cc2N1CC)c1n(CC)c2cc(Cl)c(Cl)cc2[n+]1CC	InChI=1S/C25H27Cl4N4/c1-5-30-20-12-16(26)17(27)13-21(20)31(6-2)24(30)10-9-11-25-32(7-3)22-14-18(28)19(29)15-23(22)33(25)8-4/h9-15H,5-8H2,1-4H3/q+1	525.32100	5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)prop-1-en-1-yl]-1,3-diethyl-1H-3,1-benzimidazol-3-ium	C25H27Cl4N4				cas	21527-78-6;	;formula	C25H27Cl4N4
chebi:128970				1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO	561.673	InChI=1S/C31H39N5O5/c1-19(2)32-30(39)33-23-13-14-27-25(15-23)29(38)36(21(4)18-37)16-20(3)28(41-27)17-35(5)31(40)34-26-12-8-10-22-9-6-7-11-24(22)26/h6-15,19-21,28,37H,16-18H2,1-5H3,(H,34,40)(H2,32,33,39)/t20-,21-,28-/m1/s1	C31H39N5O5	KYHZFTDIMWCHFE-UMQWNRPGSA-N				lincs	LSM-40522;	;formula	C31H39N5O5
chebi:104190				4-(4-phenylmethoxyphenoxy)-N-prop-2-enyl-1-butanamine		311.419	C20H25NO2	JAHBWDHQRCNRKB-UHFFFAOYSA-N	C=CCNCCCCOC1=CC=C(C=C1)OCC2=CC=CC=C2	InChI=1S/C20H25NO2/c1-2-14-21-15-6-7-16-22-19-10-12-20(13-11-19)23-17-18-8-4-3-5-9-18/h2-5,8-13,21H,1,6-7,14-17H2		chebi:35618		lincs	LSM-15554;	;formula	C20H25NO2
chebi:28012		chebi:6573	chebi:25084		lupinine		InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1	169.26400	(1R,9aR)-octahydro-2H-quinolizin-1-ylmethanol	C10H19NO	Lupinine	HDVAWXXJVMJBAR-VHSXEESVSA-N	[H][C@]12CCCCN1CCC[C@H]2CO	1S-cis-octahydro-2H-quinolizine-1-methanol				cas	486-70-4;	;lincs	LSM-19023;	;kegg	C10773;	;knapsack	C00002226;	;formula	C10H19NO
chebi:76480				5'-TCGAGCTGCCTTCAGTCGT-3'		C184H235N65O116P18	5'-d[TCGAGCTGCCTTCAGTCGT]-3'	d(T-C-G-A-G-C-T-G-C-C-T-T-C-A-G-T-C-G-T)	5'-TpCpGpApGpCpTpGpCpCpTpTpCpApGpTpCpGpT-3'	d(TCGAGCTGCCTTCAGTCGT)	InChI=1S/C184H235N65O116P18/c1-72-38-237(179(269)225-157(72)252)122-19-78(251)98(330-122)45-311-366(275,276)359-92-33-136(245-67-204-143-152(245)215-168(193)220-163(143)258)343-111(92)58-324-372(287,288)354-85-26-128(236-18-12-121(190)214-178(236)268)334-102(85)49-315-375(293,294)356-87-28-131(240-41-75(4)160(255)228-182(240)272)340-108(87)55-321-380(303,304)364-95-36-139(248-70-207-146-155(248)218-171(196)223-166(146)261)347-115(95)62-328-381(305,306)360-90-31-134(243-65-202-141-148(191)198-63-200-150(141)243)341-109(90)56-322-371(285,286)353-84-25-127(235-17-11-120(189)213-177(235)267)333-101(84)48-314-374(291,292)355-86-27-130(239-40-74(3)159(254)227-181(239)271)339-107(86)54-320-376(295,296)357-88-29-132(241-42-76(5)161(256)229-183(241)273)337-105(88)52-318-369(281,282)350-82-23-125(233-15-9-118(187)211-175(233)265)332-100(82)47-313-368(279,280)349-81-22-124(232-14-8-117(186)210-174(232)264)335-103(81)50-316-378(299,300)362-93-34-137(246-68-205-144-153(246)216-169(194)221-164(144)259)345-113(93)60-326-377(297,298)358-89-30-133(242-43-77(6)162(257)230-184(242)274)338-106(89)53-319-370(283,284)351-83-24-126(234-16-10-119(188)212-176(234)266)336-104(83)51-317-379(301,302)363-94-35-138(247-69-206-145-154(247)217-170(195)222-165(145)260)346-114(94)61-327-382(307,308)361-91-32-135(244-66-203-142-149(192)199-64-201-151(142)244)342-110(91)57-323-383(309,310)365-96-37-140(249-71-208-147-156(249)219-172(197)224-167(147)262)344-112(96)59-325-373(289,290)352-80-21-123(231-13-7-116(185)209-173(231)263)331-99(80)46-312-367(277,278)348-79-20-129(329-97(79)44-250)238-39-73(2)158(253)226-180(238)270/h7-18,38-43,63-71,78-115,122-140,250-251H,19-37,44-62H2,1-6H3,(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,301,302)(H,303,304)(H,305,306)(H,307,308)(H,309,310)(H2,185,209,263)(H2,186,210,264)(H2,187,211,265)(H2,188,212,266)(H2,189,213,267)(H2,190,214,268)(H2,191,198,200)(H2,192,199,201)(H,225,252,269)(H,226,253,270)(H,227,254,271)(H,228,255,272)(H,229,256,273)(H,230,257,274)(H3,193,215,220,258)(H3,194,216,221,259)(H3,195,217,222,260)(H3,196,218,223,261)(H3,197,219,224,262)/t78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+/m0/s1	JBRHEPISUPVHMC-ZGTQKVOESA-N	5770.72830	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O				pmid	17252585;	;formula	C184H235N65O116P18
chebi:75454		chebi:87250		2-tetradecanoylglycerol		TVIMZSOUQXNWHO-UHFFFAOYSA-N	glycerin monomyristate	CCCCCCCCCCCCCC(=O)OC(CO)CO	Glyceryl 2-myristate	InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-16(14-18)15-19/h16,18-19H,2-15H2,1H3	MG (0:0/14:0/0:0)	C17H34O4	2-Monomyristin	2-tetradecanoylglycerol	2-myristoyloxy-propane-1,3-diol	302.44950	2-monotetradecanoylglycerol	1,3-dihydroxypropan-2-yl tetradecanoate		chebi:87249	chebi:87691	chebi:17389		cas	3443-83-2;	;reaxys	1792657;	;formula	C17H34O4
chebi:61146		chebi:163877		4-nitrophenyl phosphate(2-)		p-nitrophenyl phosphate(2-)	mono(p-nitrophenyl)phosphate dianion	InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/p-2	4-nitrophenyl phosphate dianion	[O-][N+](=O)c1ccc(OP([O-])([O-])=O)cc1	mono(4-nitrophenyl)phosphate(2-)	4-nitrophenyl phosphate	C6H4NO6P	p-nitrophenyl phosphate dianion	p-nitrophenyl phosphate	mono(4-nitrophenyl)phosphate dianion	mono(p-nitrophenyl)phosphate(2-)	217.07390	XZKIHKMTEMTJQX-UHFFFAOYSA-L	mono(p-nitrophenyl)phosphate				reaxys	3680906;	;formula	C6H4NO6P
chebi:28200		chebi:1044	chebi:19507		2-chloroethanol		Glycol chlorohydrin	OCCCl	SZIFAVKTNFCBPC-UHFFFAOYSA-N	2-chloroethanol	Ethylene chlorohydrin	InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2	beta-chloroethanol	beta-chloroethyl alcohol	2-Chloroethanol	2-chloroethyl alcohol	80.51320	C2H5ClO		chebi:23141		wikipedia	2-Chloroethanol;	;cas	107-07-3;	;kegg	C06753;	;gmelin	25389;	;formula	C2H5ClO;	;um-bbd_compid	c0005;	;beilstein	878139;	;pmid	21266185	7766127	20056735	767010	8462123;	;reaxys	878139
chebi:57814				triacetate(1-)		InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)/p-1	CC(=O)CC(=O)CC([O-])=O	triacetate	3,5-dioxohexanoate	triacetate anion	143.11740	ILJSQTXMGCGYMG-UHFFFAOYSA-M	C6H7O4		chebi:35979		formula	C6H7O4
chebi:132748				sodium vanillate		C=1C=C(C=C(C1O)OC)C([O-])=O.[Na+]	190.129	ZFRVFUWCVYLUIH-UHFFFAOYSA-M	InChI=1S/C8H8O4.Na/c1-12-7-4-5(8(10)11)2-3-6(7)9;/h2-4,9H,1H3,(H,10,11);/q;+1/p-1	sodium 4-hydroxy-3-methoxybenzoate	C8H7NaO4				wikipedia	Vanillic_acid;	;reaxys	9520930;	;formula	C8H7NaO4;	;pmid	20554304
chebi:6357				lactucaxanthin		(3S,3'S,6S,6'S)-epsilon,epsilon-carotene-3,3'-diol	C40H56O2	InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37-,38-/m0/s1	568.87144	CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C	BIPAHAFBQLWRMC-SUOWZELTSA-N	Lactucaxanthin		chebi:35326		cas	78306-12-4;	;kegg	C08599;	;formula	C40H56O2;	;lipid_maps_instance	LMPR01070273;	;beilstein	5671075;	;reaxys	5671075;	;knapsack	C00003775;	;pmid	19392686
chebi:89523				PC(18:3(6Z,9Z,12Z)/P-16:0)		GPCho(18:3n6/16:0)	C42H78NO7P	Lecithin	Phosphatidylcholine(34:3)	GPCho(18:3/16:0)	740.047	Phosphatidylcholine(18:3n6/16:0)	PC(34:3)	PC(18:3w6/16:0)	Phosphatidylcholine(18:3w6/16:0)	PC(18:3/16:0)	1-g-Linolenoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine	C(C(COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)O/C=C\\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	GPCho(18:3w6/16:0)	PC(18:3n6/16:0)	XRJDZRCUSSFZDP-LHKYHRLFSA-N	1-gamma-Linolenoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine	InChI=1S/C42H78NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)48-39-41(40-50-51(45,46)49-38-36-43(3,4)5)47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,34,37,41H,6-13,15,17-19,21,23-24,26,28-33,35-36,38-40H2,1-5H3/b16-14-,22-20-,27-25-,37-34-	[2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	Phosphatidylcholine(18:3/16:0)	GPCho(34:3)	PC aa C34:3		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08192;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H78NO7P;	;pmid	24023812
chebi:81223				Kukoamine D		InChI=1S/C28H42N4O6/c29-13-3-15-30-14-1-2-17-32(28(38)12-8-22-6-10-24(34)26(36)20-22)18-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37)	NCCCNCCCCN(CCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1	C28H42N4O6	530.65630	VZOUDULKCUBJHR-UHFFFAOYSA-N				kegg	C17618;	;formula	C28H42N4O6
chebi:93089				1-[2-[4-[(1-methyl-5-tetrazolyl)thio]-5-thieno[2,3-d]pyrimidinyl]phenyl]ethanone		CC(=O)C1=CC=CC=C1C2=CSC3=C2C(=NC=N3)SC4=NN=NN4C	C16H12N6OS2	368.439	ZKZSTXBCQNKWMX-UHFFFAOYSA-N	InChI=1S/C16H12N6OS2/c1-9(23)10-5-3-4-6-11(10)12-7-24-14-13(12)15(18-8-17-14)25-16-19-20-21-22(16)2/h3-8H,1-2H3		chebi:76224		lincs	LSM-3387;	;formula	C16H12N6OS2
chebi:121760				5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]thiazolidine-2,4-dione		COC1=C(C=CC(=C1)C=C2C(=O)NC(=O)S2)OCC3=CC=CC=C3	ZMPONXGAPWHWCS-UHFFFAOYSA-N	InChI=1S/C18H15NO4S/c1-22-15-9-13(10-16-17(20)19-18(21)24-16)7-8-14(15)23-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20,21)	341.383	C18H15NO4S		chebi:51683		lincs	LSM-33203;	;formula	C18H15NO4S
chebi:91840				3-methyl-2-[4-oxo-5-(phenylmethylene)-2-sulfanylidene-3-thiazolidinyl]butanoic acid		JZLLRVWRJBPACN-UHFFFAOYSA-N	321.417	C15H15NO3S2	CC(C)C(C(=O)O)N1C(=O)C(=CC2=CC=CC=C2)SC1=S	InChI=1S/C15H15NO3S2/c1-9(2)12(14(18)19)16-13(17)11(21-15(16)20)8-10-6-4-3-5-7-10/h3-9,12H,1-2H3,(H,18,19)				lincs	LSM-1759;	;formula	C15H15NO3S2
chebi:50106				5beta-scymnol		C27H48O6	InChI=1S/C27H48O6/c1-15(4-7-22(31)16(13-28)14-29)19-5-6-20-25-21(12-24(33)27(19,20)3)26(2)9-8-18(30)10-17(26)11-23(25)32/h15-25,28-33H,4-14H2,1-3H3/t15-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1	5beta-Cholestane-3alpha,7alpha,12alpha,24,26,27-hexol	(24R)-5beta-cholestane-3alpha,7alpha,12alpha,24,26,27-hexol	DIPHJTHZUWDJIK-JPLAUYQNSA-N	468.66640	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)CO	Scymnol	5beta-Scymnol		chebi:36835		cas	6785-34-8;	;beilstein	5451487;	;kegg	C16260;	;formula	C27H48O6
chebi:80796				Atractylone		Atractyloxide	216.31870	C15H20O	TYPSVDGIQAOBAD-DZGCQCFKSA-N	InChI=1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h9,13H,1,4-8H2,2-3H3/t13-,15+/m0/s1	Atractylol	Cc1coc2C[C@@]3(C)CCCC(=C)[C@@H]3Cc12				cas	6989-21-5;	;kegg	C16919;	;formula	C15H20O
chebi:23311				cis-inositol		1,2,3,4,5,6/0-cyclohexanetetrol	180.15588	CDAISMWEOUEBRE-JMVOWJSSSA-N	C6H12O6	O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	cis-inositol	(1s,2s,3s,4s,5s,6s)-cyclohexane-1,2,3,4,5,6-hexol	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2+,3-,4+,5-,6+		chebi:24848		formula	C6H12O6
chebi:3504		chebi:606443		cefpodoxime		InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8-/t9-,13-/m1/s1	C15H17N5O6S2	WYUSVOMTXWRGEK-HBWVYFAYSA-N	cefpodoxime	cefpodoxima	(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O	cefpodoximum	427.45500	7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-(methoxymethyl)-3,4-didehydrocepham-4-carboxylic acid		chebi:23066	chebi:33575		wikipedia	Cefpodoxime;	;beilstein	6021381;	;kegg	C08114	D07650;	;formula	C15H17N5O6S2;	;cas	80210-62-4;	;drugbank	DB01416;	;pmid	20821175	21509928	21395603	21667000	21420838	21569093	21455420	20606336;	;reaxys	6021381
chebi:114139				2-cyclopropyl-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		490.657	RFSJWOMDBGLSJS-MZLICYQSSA-N	InChI=1S/C26H38N2O5S/c1-18(2)7-6-8-21-11-12-25-23(13-21)33-24(16-27(5)26(30)14-22-9-10-22)19(3)15-28(20(4)17-29)34(25,31)32/h11-13,18-20,22,24,29H,7,9-10,14-17H2,1-5H3/t19-,20-,24+/m0/s1	C26H38N2O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)CC3CC3)[C@@H](C)CO		chebi:35618		lincs	LSM-25570;	;formula	C26H38N2O5S
chebi:16885		chebi:816	chebi:19202	chebi:42141	chebi:11371		1-kestose		O-beta-D-fructofuranosyl-(2->1)-O-beta-D-fructofuranosyl-(2->1)-alpha-D-glucopyranoside	1F-beta-D-Fructosylsucrose	[beta-D-Fru-(2->1)]2-alpha-D-Glup	1(F)-beta-D-fructosylsucrose	beta-D-Fructofuranosyl-(2->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside	VAWYEUIPHLMNNF-OESPXIITSA-N	beta-D-Fru-(2->1)-beta-D-Fru-(2->1)-alpha-D-Glup	1-kestotriose	InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1	beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside	504.43710	C18H32O16	OC[C@H]1O[C@H](O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O				pmid	1663421;	;pdbechem	DQR;	;kegg	C03661	G02515;	;hmdb	HMDB11729;	;formula	C18H32O16	504.43710;	;cas	470-69-9;	;reaxys	63973;	;metacyc	1-KESTOTRIOSE
chebi:31502				Dinoprost tromethamine		NC(CO)(CO)CO.CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O	475.617	IYGXEHDCSOYNKY-RZHHZEQLSA-N	InChI=1S/C20H34O5.C4H11NO3/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25;5-4(1-6,2-7)3-8/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25);6-8H,1-3,5H2/b7-4-,13-12+;/t15-,16+,17+,18-,19+;/m0./s1	Dinoprost tromethamine	C20H34O5.C4H11NO3				cas	38562-01-5;	;kegg	C12786	D01352;	;formula	C20H34O5.C4H11NO3
chebi:37431				uronolactone		uronolactones		chebi:37421		formula	
chebi:30041		chebi:29682	chebi:15202	chebi:58625		taxa-4(20),11-dien-5alpha,13alpha-diol		InChI=1S/C20H32O2/c1-12-15-6-8-20(5)9-7-17(21)13(2)16(20)10-14(11-18(12)22)19(15,3)4/h14,16-18,21-22H,2,6-11H2,1,3-5H3/t14-,16-,17+,18+,20-/m1/s1	taxa-4(20),11-dien-5alpha,13alpha-diol	Taxa-4(20),11(12)-dien-5alpha,13alpha-diol	(5alpha,13alpha)-taxa-4(20),11-diene-5,13-diol	VTDWDDILICLAEK-RDGCENLJSA-N	C20H32O2	304.46690	taxa-4(20),11(12)-dien-5alpha,13alpha-diol	[H][C@]12C[C@H](O)C(C)=C(CC[C@]3(C)CC[C@H](O)C(=C)[C@@]3([H])C1)C2(C)C		chebi:35681		cas	357436-25-0;	;kegg	C11897;	;metacyc	TAXA-42011-DIEN-5A13A-DIOL;	;formula	C20H32O2;	;lipid_maps_instance	LMPR0104390005
chebi:7034				Muscarine		C9H20NO2	C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O	InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8-,9+/m0/s1	UQOFGTXDASPNLL-XHNCKOQMSA-N	174.261	Muscarine				cas	300-54-9;	;kegg	C07473;	;knapsack	C00001422;	;formula	C9H20NO2
chebi:66655				mallotophilippen A		CCC(C)C(=O)c1c(O)c(Cc2c(O)c(C)c(O)c(C(=O)C(C)C)c2O)c(O)c2C=CC(C)(C)Oc12	498.56480	CKDCFMPRWZIMFC-UHFFFAOYSA-N	1-{5,7-dihydroxy-2,2-dimethyl-6-[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)benzyl]-2H-chromen-8-yl}-2-methylbutan-1-one	InChI=1S/C28H34O8/c1-8-13(4)21(30)19-26(35)17(24(33)15-9-10-28(6,7)36-27(15)19)11-16-22(31)14(5)23(32)18(25(16)34)20(29)12(2)3/h9-10,12-13,31-35H,8,11H2,1-7H3	C28H34O8		chebi:76224		pmid	12499591;	;formula	C28H34O8;	;reaxys	9306447
chebi:74542				trichloroethyl beta-D-glucoside		311.54400	2,2,2-trichloroethyl beta-D-glucoside	JMIZQJXRDKPSKP-XUUWZHRGSA-N	2,2,2-trichloroethyl beta-D-glucopyranoside	OC[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C8H13Cl3O6/c9-8(10,11)2-16-7-6(15)5(14)4(13)3(1-12)17-7/h3-7,12-15H,1-2H2/t3-,4-,5+,6-,7-/m1/s1	C8H13Cl3O6		chebi:22798		metacyc	CPD-9676;	;formula	C8H13Cl3O6;	;reaxys	11756
chebi:1461				3-butynoic acid		But-3-insaeure	InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)	CH#CCH2COOH	84.07340	OC(=O)CC#C	But-3-ynoate	C4H4O2	but-3-ynoic acid	KKAHGSQLSTUDAV-UHFFFAOYSA-N		chebi:73477	chebi:25384		cas	2345-51-9;	;kegg	C06144;	;reaxys	1739296;	;formula	C4H4O2;	;pmid	14533157
chebi:72762				6-hydroxytryprostatin B		[H][C@@]12CCCN1C(=O)[C@H](Cc1c(CC=C(C)C)[nH]c3cc(O)ccc13)NC2=O	InChI=1S/C21H25N3O3/c1-12(2)5-8-16-15(14-7-6-13(25)10-17(14)22-16)11-18-21(27)24-9-3-4-19(24)20(26)23-18/h5-7,10,18-19,22,25H,3-4,8-9,11H2,1-2H3,(H,23,26)/t18-,19-/m0/s1	367.44150	C21H25N3O3	CBQDILZSSFDSDL-OALUTQOASA-N	6-hydroxytryprostatin B	(3S,8aS)-3-{[6-hydroxy-2-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione		chebi:46761		pmid	22344914	19226505	19763315;	;formula	C21H25N3O3;	;reaxys	22406518
chebi:84043				gallium(3+)		Ga	CKHJYUSOUQDYEN-UHFFFAOYSA-N	Ga(3+)	InChI=1S/Ga/q+3	Ga(III)	Gallium cation	gallium ion	Gallium, ion(3+)	69.72100	gallium(III) cation	[Ga+3]				cas	22537-33-3;	;pdbechem	GA;	;reaxys	3902917;	;formula	Ga
chebi:116894				3-(4-chlorophenyl)-6-(4-methyl-1-piperazinyl)-1H-pyrimidine-2,4-dione		320.775	InChI=1S/C15H17ClN4O2/c1-18-6-8-19(9-7-18)13-10-14(21)20(15(22)17-13)12-4-2-11(16)3-5-12/h2-5,10H,6-9H2,1H3,(H,17,22)	CN1CCN(CC1)C2=CC(=O)N(C(=O)N2)C3=CC=C(C=C3)Cl	C15H17ClN4O2	SOGFJQLZLRYRKC-UHFFFAOYSA-N				lincs	LSM-28345;	;formula	C15H17ClN4O2
chebi:62244				trans,trans-deca-2,4-dienoyl-CoA(4-)		trans-Delta(2),trans-Delta(4)-decadienoyl-CoA(4-)	(2E,4E)-decadienoyl-CoA	FASAKYLWSRDQOH-PPQZQFPZSA-J	(2E,4E)-deca-2,4-dienoyl-CoA(4-)	InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b9-8+,11-10+/t20-,24-,25-,26+,30-/m1/s1	(E,E)-deca-2,4-dienoyl-CoA(4-)	913.72000	CCCCC\\C=C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C31H46N7O17P3S		chebi:85111	chebi:58342		formula	C31H46N7O17P3S
chebi:61454				GDP-beta-L-galactose(2-)		603.32520	C16H23N5O16P2	MVMSCBBUIHUTGJ-JGQUBWHWSA-L	InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	GDP-beta-L-galactose dianion	GDP-beta-L-galactose		chebi:58355		formula	C16H23N5O16P2
chebi:118905				2-[(2R,5R,6S)-5-(ethylsulfonylamino)-6-(hydroxymethyl)-2-oxanyl]-N-(4-phenylphenyl)acetamide		DNFBTYFNFJSDKD-NJDAHSKKSA-N	InChI=1S/C22H28N2O5S/c1-2-30(27,28)24-20-13-12-19(29-21(20)15-25)14-22(26)23-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,19-21,24-25H,2,12-15H2,1H3,(H,23,26)/t19-,20-,21-/m1/s1	432.535	C22H28N2O5S	CCS(=O)(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3				lincs	LSM-30354;	;formula	C22H28N2O5S
chebi:112112				1-(4-chlorophenyl)-3-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33ClN4O4	InChI=1S/C25H33ClN4O4/c1-16-13-29(3)17(2)15-34-22-11-10-20(12-21(22)24(31)30(4)14-23(16)33-5)28-25(32)27-19-8-6-18(26)7-9-19/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17+,23+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C	489.008	UTSKQZKBDSTIJA-YGKZAACZSA-N		chebi:24995		lincs	LSM-23524;	;formula	C25H33ClN4O4
chebi:128969				cyclopropyl-[(2S,3R)-2-(hydroxymethyl)-3-phenyl-1-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone		369.482	LUPCTIQIYASSGU-SJLPKXTDSA-N	InChI=1S/C20H23N3O2S/c24-11-16-18(14-4-2-1-3-5-14)20(23(16)10-17-21-8-9-26-17)12-22(13-20)19(25)15-6-7-15/h1-5,8-9,15-16,18,24H,6-7,10-13H2/t16-,18-/m1/s1	C20H23N3O2S	C1CC1C(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=NC=CS4)CO)C5=CC=CC=C5				lincs	LSM-40521;	;formula	C20H23N3O2S
chebi:15774		chebi:23547	chebi:14083	chebi:46114	chebi:10518		dTDP-beta-L-rhamnose		dTDP-L-rhamnose	InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1	C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O	dTDP-6-deoxy-beta-L-mannose	dTDP-6-deoxy-L-mannose	thymidine 5'-[3-(6-deoxy-beta-L-mannopyranosyl) dihydrogen diphosphate]	Thymidine diphosphate-L-rhamnose	Thymidine 5'-(trihydrogen diphosphate), P'-(6-deoxy-beta-L-mannopyranosyl) ester	ZOSQFDVXNQFKBY-CGAXJHMRSA-N	548.32960	C16H26N2O15P2		chebi:35452		cas	2147-59-3;	;kegg	C03319;	;knapsack	C00007662;	;formula	C16H26N2O15P2;	;reaxys	8098043
chebi:100588				N-[(2S,3R,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-pyridinecarboxamide		UGRHUCUWEJLITN-ARFHVFGLSA-N	345.394	C1CC1CNC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CC=NC=C3	C18H23N3O4	InChI=1S/C18H23N3O4/c22-11-16-15(21-18(24)13-5-7-19-8-6-13)4-3-14(25-16)9-17(23)20-10-12-1-2-12/h3-8,12,14-16,22H,1-2,9-11H2,(H,20,23)(H,21,24)/t14-,15+,16+/m0/s1		chebi:25529		lincs	LSM-11962;	;formula	C18H23N3O4
chebi:60848				(2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion		(5R,6R)-6-ammonio-5-hydroxycyclohexa-1,3-diene-1-carboxylate	InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m1/s1	155.15130	(2R,3R)-2-amino-2,3-dihydro-3-hydroxybenzoic acid zwitterion	[NH3+][C@H]1[C@H](O)C=CC=C1C([O-])=O	C7H9NO3	XBTXTLKLSHACSS-PHDIDXHHSA-N		chebi:60847		formula	C7H9NO3
chebi:81630				4,5-Dihydroxybenzo[a]pyrene		Benzo[a]pyrene-4,5-diol	284.30810	InChI=1S/C20H12O2/c21-19-15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(20(19)22)18(14)17(11)15/h1-10,21-22H	Oc1c(O)c2cc3ccccc3c3ccc4cccc1c4c23	C20H12O2	AFDHSXYOTGMEAP-UHFFFAOYSA-N				cas	57304-00-4;	;kegg	C18279;	;formula	C20H12O2
chebi:9940				vecuronium bromide		(2beta,3alpha,5alpha,16beta,17beta)-3,17-diacetoxy-16-(1-methylpiperidinium-1-yl)-2-(piperidin-1-yl)androstane bromide	VEPSYABRBFXYIB-PWXDFCLTSA-M	[Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)N1CCCCC1	C34H57N2O4.Br	637.73100	bromure de vecuronium	1-(3alpha,17beta-Dihydroxy-2beta-piperidino-5alpha-androstan-16beta,5alpha-yl)-1-methylpiperidinium bromide, diacetate	1-[3alpha,17beta-bis(acetoxy)-2beta-(1-piperidinyl)-5alpha-androstan-16beta-yl]-1-methylpiperidinium bromide	vecuronii bromidum	bromuro de vecuronio	vecuronium bromide	InChI=1S/C34H57N2O4.BrH/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36;/h25-32H,6-22H2,1-5H3;1H/q+1;/p-1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-;/m0./s1	C34H57BrN2O4				wikipedia	Vecuronium_bromide;	;beilstein	7164568;	;kegg	D00767;	;formula	C34H57N2O4.Br	C34H57BrN2O4;	;drugbank	DB01339;	;cas	50700-72-6;	;patent	CN101843593;	;pmid	2889244	17667569	21394728	23615407;	;reaxys	7164568
chebi:131362				2-hydroxyethyl sulfonate		2-[(dioxo-lambda(6)-sulfanyl)oxy]ethan-1-ol	C2H6O4S	126.133	IVHKZCSZELZKSJ-UHFFFAOYSA-N	ethylene glycol monosulfonate	InChI=1S/C2H6O4S/c3-1-2-6-7(4)5/h3,7H,1-2H2	S(OCCO)([H])(=O)=O		chebi:52474	chebi:15734		formula	C2H6O4S
chebi:119000				N-[2-[(2R,5R,6R)-5-[[(2-fluorophenyl)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-1,3-benzodioxole-5-carboxamide		444.454	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)C2=CC3=C(C=C2)OCO3)CO)NC(=O)C4=CC=CC=C4F	InChI=1S/C23H25FN2O6/c24-17-4-2-1-3-16(17)23(29)26-18-7-6-15(32-21(18)12-27)9-10-25-22(28)14-5-8-19-20(11-14)31-13-30-19/h1-5,8,11,15,18,21,27H,6-7,9-10,12-13H2,(H,25,28)(H,26,29)/t15-,18-,21+/m1/s1	DNUVWNCDCIVCLB-FPDPHYFHSA-N	C23H25FN2O6				lincs	LSM-30449;	;formula	C23H25FN2O6
chebi:117302				2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		IOAZXSSJEHBWSP-MBHFTIIHSA-N	C27H26F2N2O6S	InChI=1S/C27H26F2N2O6S/c28-17-4-7-21(8-5-17)38(34,35)31-19-6-9-24-22(11-19)23-12-20(36-25(15-32)27(23)37-24)13-26(33)30-14-16-2-1-3-18(29)10-16/h1-11,20,23,25,27,31-32H,12-15H2,(H,30,33)/t20-,23+,25-,27-/m1/s1	544.569	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC(=CC=C5)F		chebi:35358		lincs	LSM-28751;	;formula	C27H26F2N2O6S
chebi:92087				2-(4-hydroxyphenyl)-3-methyl-1-(10-pentylsulfonyldecyl)-5-indolol		CCCCCS(=O)(=O)CCCCCCCCCCN1C2=C(C=C(C=C2)O)C(=C1C3=CC=C(C=C3)O)C	513.734	LYJSJVYJLZOMCD-UHFFFAOYSA-N	C30H43NO4S	InChI=1S/C30H43NO4S/c1-3-4-12-21-36(34,35)22-13-10-8-6-5-7-9-11-20-31-29-19-18-27(33)23-28(29)24(2)30(31)25-14-16-26(32)17-15-25/h14-19,23,32-33H,3-13,20-22H2,1-2H3				lincs	LSM-2085;	;formula	C30H43NO4S
chebi:112958				4-[[(2-nitrophenyl)-oxomethyl]amino]benzoic acid propyl ester		InChI=1S/C17H16N2O5/c1-2-11-24-17(21)12-7-9-13(10-8-12)18-16(20)14-5-3-4-6-15(14)19(22)23/h3-10H,2,11H2,1H3,(H,18,20)	CCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2[N+](=O)[O-]	ZABJJVACMOYEEP-UHFFFAOYSA-N	C17H16N2O5	328.320		chebi:22702		lincs	LSM-24368;	;formula	C17H16N2O5
chebi:127422				(1S)-1-(hydroxymethyl)-7-methoxy-2-methylsulfonyl-N-phenyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		CBZCTQSELMVVHX-OAQYLSRUSA-N	498.597	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)C(=O)NC5=CC=CC=C5)S(=O)(=O)C)CO	C25H30N4O5S	InChI=1S/C25H30N4O5S/c1-34-18-8-9-19-20(14-18)27-23-21(15-30)29(35(2,32)33)16-25(22(19)23)10-12-28(13-11-25)24(31)26-17-6-4-3-5-7-17/h3-9,14,21,27,30H,10-13,15-16H2,1-2H3,(H,26,31)/t21-/m1/s1				lincs	LSM-38980;	;formula	C25H30N4O5S
chebi:53050				trimellitic anhydride		Trimellitic acid 1,2-anhydride	OC(=O)c1ccc2C(=O)OC(=O)c2c1	1,2,4-Benzenetricarboxylic acid anhydride	1,2,4-Benzenetricarboxylic acid, cyclic 1,2-anhydride	1,2,4-Benzenetricarboxylic acid 1,2-anhydride	InChI=1S/C9H4O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H,(H,10,11)	TMAN	Benzene-1,2,4-tricarboxylic-1,2-anhydride	Trimellitic anhydride	Trimellic acid 1,2-anhydride	Anhydrotrimellic acid	4-Carboxyphthalic anhydride	1,3-dioxo-1,3-dihydro-2-benzofuran-5-carboxylic acid	Trimellic acid anhydride	1,3-Dioxo-5-phthalancarboxylic acid	TMA	C9H4O5	192.12510	Anhydrotrimellitic acid	1,3-Dihydro-1,3-dioxo-5-isobenzofurancarboxylic acid	SRPWOOOHEPICQU-UHFFFAOYSA-N	Trimellitic acid cyclic 1,2-anhydride	Trimellitic acid anhydride		chebi:35951		cas	552-30-7;	;formula	C9H4O5;	;gmelin	397507;	;beilstein	9394;	;pmid	18775882	6775023	16485118	21915071	16796737	1447476	15588915	25042713	20067440	21691754	23036811	6643876	11260158	6643875;	;reaxys	9394
chebi:51749				methyl non-2-ynoate		168.23284	Methyloctyne carboxylate	CCCCCCC#CC(=O)OC	NTLJTUMJJWVCTL-UHFFFAOYSA-N	1-Octynecarboxylic acid, methyl ester	C10H16O2	Methyl octyne carbonate	methyl non-2-ynoate	2-Nonynoic acid methyl ester	InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3	Methyl 2-nonynoate		chebi:51743		cas	111-80-8;	;beilstein	1759870;	;formula	C10H16O2
chebi:120081				2-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[[1-oxo-2-(2-pyridinyl)ethyl]amino]ethyl]-3-oxanyl]benzamide		C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)CC2=CC=CC=N2)CO)NC(=O)C3=CC=CC=C3F	415.459	InChI=1S/C22H26FN3O4/c23-18-7-2-1-6-17(18)22(29)26-19-9-8-16(30-20(19)14-27)10-12-25-21(28)13-15-5-3-4-11-24-15/h1-7,11,16,19-20,27H,8-10,12-14H2,(H,25,28)(H,26,29)/t16-,19-,20-/m0/s1	CUFNDCCMTGJSBI-VDGAXYAQSA-N	C22H26FN3O4				lincs	LSM-31524;	;formula	C22H26FN3O4
chebi:119543				N-[[(4R,5R)-8-(2-cyclopropylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide		C21H30N2O6S2	MCOJFHYNZBKTQP-QINHECLXSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CC3)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	InChI=1S/C21H30N2O6S2/c1-15-12-23(16(2)14-24)31(27,28)21-10-9-18(8-7-17-5-6-17)11-19(21)29-20(15)13-22(3)30(4,25)26/h9-11,15-17,20,24H,5-6,12-14H2,1-4H3/t15-,16-,20+/m1/s1	470.606		chebi:35618		lincs	LSM-30990;	;formula	C21H30N2O6S2
chebi:129882				N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylmethanesulfonamide		375.487	C19H25N3O3S	RQHYYUNNBVLCKA-GUDVDZBRSA-N	InChI=1S/C19H25N3O3S/c1-21(26(2,24)25)13-17-19(15-8-4-3-5-9-15)18(14-23)22(17)12-16-10-6-7-11-20-16/h3-11,17-19,23H,12-14H2,1-2H3/t17-,18-,19-/m1/s1	CN(C[C@@H]1[C@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C				lincs	LSM-41433;	;formula	C19H25N3O3S
chebi:89370				PG(18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))		PG(18:2n6/22:4n6)	823.089	YXFXRFOOFHHCFZ-XLLSETQMSA-N	1-(9Z,12Z-Octadecadienoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-glycerol)	InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26,28,43-44,47-48H,3-10,15-16,20,24-25,27,29-42H2,1-2H3,(H,51,52)/b13-11-,14-12-,19-17-,22-21-,23-18-,28-26-/t43-,44+/m0/s1	C46H79O10P	Phosphatidylglycerol(18:2n6/22:4n6)	Phosphatidylglycerol(18:2w6/22:4w6)	PG(40:6)	GPG(18:2n6/22:4n6)	GPG(40:6)	PG(18:2/22:4)	GPG(18:2/22:4)	PG(18:2w6/22:4w6)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	Phosphatidylglycerol(18:2/22:4)	1-Linoleoyl-2-adrenoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(40:6)	GPG(18:2w6/22:4w6)		chebi:17517		hmdb	HMDB10656;	;pmid	20671299;	;formula	C46H79O10P
chebi:62340				alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GalpNAc		GalNAcalpha1,3(Fucalpha1,2)Galbeta1,3GalNAcbeta	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosamine	OEMMSBBXHGIOBY-NWOLJESYSA-N	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GalNAc	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	C28H48N2O20	blood group A antigen type 4	InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-13(29-8(2)34)19(40)16(37)10(4-31)46-26)18(39)12(6-33)47-28(24)48-22-14(30-9(3)35)25(43)45-11(5-32)17(22)38/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18-,19+,20+,21-,22+,23-,24+,25+,26+,27-,28-/m0/s1	GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose	732.68210		chebi:61635		pmid	2136356	7521740	2458640	24749871;	;formula	C28H48N2O20
chebi:99113				(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		535.700	InChI=1S/C30H37N3O4S/c1-6-14-31-29(35)25-18-23-19-33(38(36)30(2,3)4)26(13-15-34)27(23)28(32-25)22-11-7-9-20(16-22)21-10-8-12-24(17-21)37-5/h7-12,16-18,26,34H,6,13-15,19H2,1-5H3,(H,31,35)/t26-,38-/m1/s1	JHQAUIJERWBYSS-UOBPVEMNSA-N	CCCNC(=O)C1=NC(=C2[C@H](N(CC2=C1)[S@](=O)C(C)(C)C)CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)OC	C30H37N3O4S				lincs	LSM-10492;	;formula	C30H37N3O4S
chebi:127425				[(8R,9S,10R)-6-(2-methylphenyl)sulfonyl-9-[4-(5-pyrimidinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C26H30N4O3S/c1-19-6-2-3-7-25(19)34(32,33)29-12-4-5-13-30-23(16-29)26(24(30)17-31)21-10-8-20(9-11-21)22-14-27-18-28-15-22/h2-3,6-11,14-15,18,23-24,26,31H,4-5,12-13,16-17H2,1H3/t23-,24-,26-/m0/s1	CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CN=CN=C5	478.608	WDCJWRHMHPNYLK-GNKBHMEESA-N	C26H30N4O3S				lincs	LSM-38983;	;formula	C26H30N4O3S
chebi:119293				LSM-30742		519.608	HMFLWOKWXXLBBI-YHGPEZAFSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)F)[C@@H](C)CO	InChI=1S/C30H34FN3O4/c1-20-16-34(21(2)18-35)29(36)27-14-7-6-13-26(27)25-12-5-4-9-22(25)19-38-28(20)17-33(3)30(37)32-24-11-8-10-23(31)15-24/h4-15,20-21,28,35H,16-19H2,1-3H3,(H,32,37)/t20-,21-,28+/m0/s1	C30H34FN3O4				lincs	LSM-30742;	;formula	C30H34FN3O4
chebi:100758				2,2,2-trifluoro-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		BGDCTPQGAPJUMB-XNJGSVPQSA-N	467.505	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C19H28F3N3O5S/c1-12-8-23-13(2)10-30-16-7-14(24-31(27,28)11-19(20,21)22)5-6-15(16)18(26)25(3)9-17(12)29-4/h5-7,12-13,17,23-24H,8-11H2,1-4H3/t12-,13-,17+/m1/s1	C19H28F3N3O5S		chebi:24995		lincs	LSM-12132;	;formula	C19H28F3N3O5S
chebi:123618				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-4-oxanecarboxamide		444.525	InChI=1S/C23H32N4O5/c1-30-21-5-3-2-4-18(21)20-14-27(26-25-20)11-8-17-6-7-19(22(15-28)32-17)24-23(29)16-9-12-31-13-10-16/h2-5,14,16-17,19,22,28H,6-13,15H2,1H3,(H,24,29)/t17-,19-,22+/m1/s1	BDZIUCAOVCBDSU-JUXOCIIHSA-N	COC1=CC=CC=C1C2=CN(N=N2)CC[C@H]3CC[C@H]([C@@H](O3)CO)NC(=O)C4CCOCC4	C23H32N4O5				lincs	LSM-35060;	;formula	C23H32N4O5
chebi:73945				benzene-1,2-disulfonic acid		benzene-1,2-disulfonic acid	238.23800	1,2-benzenedisulfonic acid	ortho-benzenedisulfonic acid	OS(=O)(=O)c1ccccc1S(O)(=O)=O	C6H6O6S2	InChI=1S/C6H6O6S2/c7-13(8,9)5-3-1-2-4-6(5)14(10,11)12/h1-4H,(H,7,8,9)(H,10,11,12)	MIAUJDCQDVWHEV-UHFFFAOYSA-N	benzene-1,2-disuphonic acid	o-benzenedisulfonic acid		chebi:73942		cas	30496-93-6	31375-00-5;	;reaxys	1380618;	;formula	C6H6O6S2
chebi:115320				1-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C	CIVNAWRIQAGZDO-NXMSCROESA-N	482.573	C26H34N4O5	InChI=1S/C26H34N4O5/c1-17-14-30(19(3)31)18(2)16-35-23-12-11-21(28-26(33)27-20-9-7-6-8-10-20)13-22(23)25(32)29(4)15-24(17)34-5/h6-13,17-18,24H,14-16H2,1-5H3,(H2,27,28,33)/t17-,18+,24-/m1/s1		chebi:24995		lincs	LSM-26777;	;formula	C26H34N4O5
chebi:69063				1,3,7-trimethylisoguanine		6-Imino-1,3,7-trimethyl-1,3,6,7-tetrahydro-2H-purin-2-one	C8H11N5O	InChI=1S/C8H11N5O/c1-11-4-10-7-5(11)6(9)12(2)8(14)13(7)3/h4,9H,1-3H3	193.20580	Cn1cnc2n(C)c(=O)n(C)c(=N)c12	WESYAFXNPBDJQH-UHFFFAOYSA-N				pmid	21939218;	;formula	C8H11N5O
chebi:18041		chebi:421	chebi:13130	chebi:18782	chebi:11064		(S)-lactaldehyde		BSABBBMNWQWLLU-VKHMYHEASA-N	L-Lactaldehyde	C3H6O2	(2S)-2-hydroxypropanal	L-2-hydroxypropionaldehyde	(S)-lactaldehyde	74.07854	L-lactaldehyde	InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1	[H]C(=O)[C@H](C)O	(S)-Lactaldehyde	L-2-Hydroxypropionaldehyde		chebi:18419		cas	3913-64-2	598-35-6;	;drugbank	DB03776;	;kegg	C00424;	;knapsack	C00019649;	;formula	C3H6O2
chebi:82495				Musk ambrette		COc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)C(C)(C)C	268.26580	C12H16N2O5	InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3	SUAUILGSCPYJCS-UHFFFAOYSA-N				cas	83-66-9;	;kegg	C19461;	;formula	C12H16N2O5
chebi:105938				5-(4-bromophenyl)-1-methyl-N-(3-pyridinylmethyl)-2-imidazolamine		InChI=1S/C16H15BrN4/c1-21-15(13-4-6-14(17)7-5-13)11-20-16(21)19-10-12-3-2-8-18-9-12/h2-9,11H,10H2,1H3,(H,19,20)	CN1C(=CN=C1NCC2=CN=CC=C2)C3=CC=C(C=C3)Br	C16H15BrN4	XGRDDAXHCITUGZ-UHFFFAOYSA-N	343.221				lincs	LSM-17299;	;formula	C16H15BrN4
chebi:128363				N-[[(2R,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-ethylacetamide		CCN(C[C@H]1[C@@H]([C@@H](N1CC2CC2)CO)C3=CC=C(C=C3)C4=CCCCC4)C(=O)C	396.566	InChI=1S/C25H36N2O2/c1-3-26(18(2)29)16-23-25(24(17-28)27(23)15-19-9-10-19)22-13-11-21(12-14-22)20-7-5-4-6-8-20/h7,11-14,19,23-25,28H,3-6,8-10,15-17H2,1-2H3/t23-,24-,25-/m0/s1	C25H36N2O2	XUTIJFUQYZOMGK-SDHOMARFSA-N				lincs	LSM-39918;	;formula	C25H36N2O2
chebi:122512				N-[(5S,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		WSQGAZSPVHYFJA-JXXFODFXSA-N	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)COC)C)OC)C	C23H35N3O6	InChI=1S/C23H35N3O6/c1-7-21(27)24-17-8-9-18-19(10-17)32-13-16(3)26(22(28)14-30-5)11-15(2)20(31-6)12-25(4)23(18)29/h8-10,15-16,20H,7,11-14H2,1-6H3,(H,24,27)/t15-,16-,20-/m1/s1	449.541		chebi:24995		lincs	LSM-33955;	;formula	C23H35N3O6
chebi:95416				1-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)urea		C28H37FN4O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	InChI=1S/C28H37FN4O4/c1-18-14-33(19(2)17-34)27(35)13-21-12-24(31-28(36)30-23-8-6-22(29)7-9-23)10-11-25(21)37-26(18)16-32(3)15-20-4-5-20/h6-12,18-20,26,34H,4-5,13-17H2,1-3H3,(H2,30,31,36)/t18-,19-,26-/m0/s1	512.617	AMQZKZPLMSJSIN-DGUDUIIESA-N				lincs	LSM-6795;	;formula	C28H37FN4O4
chebi:111824				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		471.633	RZKDUVXCVDUJNN-XHNVNVPESA-N	C27H41N3O4	InChI=1S/C27H41N3O4/c1-18-14-30(19(2)17-31)27(33)23-13-22(28-26(32)21-9-10-21)11-12-24(23)34-25(18)16-29(3)15-20-7-5-4-6-8-20/h11-13,18-21,25,31H,4-10,14-17H2,1-3H3,(H,28,32)/t18-,19-,25+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO				lincs	LSM-23237;	;formula	C27H41N3O4
chebi:121042				1-(benzenesulfonyl)indole		InChI=1S/C14H11NO2S/c16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15/h1-11H	257.309	VDWLCYCWLIKWBV-UHFFFAOYSA-N	C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=CC=CC=C32	C14H11NO2S		chebi:35358		lincs	LSM-32485;	;formula	C14H11NO2S
chebi:68980		chebi:68771		longirostrerone A		536.65580	3-(4-hydroxy-6-methyl-2-oxocyclohexyl)-18-(4,6,8-trimethyldeca-2,4-dienoyl)-(7R)-7-methyl-8,18-dihydro-7H-furo[2,3-h]isochromene-6,17-dione	CCC(C)CC(C)\\C=C(C)\\C=C\\C(=O)[C@@H]1[C@@H]2C3=COC(=CC3=CC(=O)[C@]2(C)OC1=O)[C@@H]1[C@@H](C)C[C@@H](O)CC1=O	C32H40O7	(6aR,9S,9aR)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]-9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione	InChI=1S/C32H40O7/c1-7-17(2)10-19(4)11-18(3)8-9-24(34)29-30-23-16-38-26(28-20(5)12-22(33)15-25(28)35)13-21(23)14-27(36)32(30,6)39-31(29)37/h8-9,11,13-14,16-17,19-20,22,28-30,33H,7,10,12,15H2,1-6H3/b9-8+,18-11+/t17?,19?,20-,22+,28+,29+,30-,32-/m0/s1	IAPUSMZQQSXGDI-QXHNIIHBSA-N		chebi:37581		reaxys	22123575;	;formula	C32H40O7;	;pmid	22004007
chebi:61609				alpha-D-Manp-(1->2)-alpha-D-Manp		C12H22O11	HIWPGCMGAMJNRG-LBGGPIGOSA-N	alpha-D-mannosyl-(1->2)-alpha-D-mannose	OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	342.29650	InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m1/s1	alpha-D-Man-(1->2)-alpha-D-Man	2-O-alpha-D-mannopyranosyl-alpha-D-mannopyranose	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose		chebi:59584		reaxys	1435347;	;formula	C12H22O11;	;pmid	12829775
chebi:23375				copalyl diphosphate		C\\C(CCC1C(=C)CCC2C(C)(C)CCCC12C)=C/COP(O)(=O)OP(O)(O)=O	InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+	JCAIWDXKLCEQEO-RVDMUPIBSA-N	3-methyl-5-(5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl)pent-2-en-1-yl trihydrogen phosphate	C20H36O7P2	450.44316		chebi:36772		kegg	C06089;	;formula	C20H36O7P2
chebi:100615				2-[(3R,6aR,8R,10aR)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide		CXJRMLHIKXWLHJ-VPBXCIAMSA-N	InChI=1S/C26H33ClN2O4/c27-21-8-6-20(7-9-21)15-29-16-22(30)17-32-18-25-24(29)11-10-23(33-25)14-26(31)28-13-12-19-4-2-1-3-5-19/h1-9,22-25,30H,10-18H2,(H,28,31)/t22-,23-,24-,25+/m1/s1	473.005	C26H33ClN2O4	C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC=C(C=C3)Cl)O)O[C@H]1CC(=O)NCCC4=CC=CC=C4				lincs	LSM-11989;	;formula	C26H33ClN2O4
chebi:73469				4-diphenylacetoxy-N-methylpiperidine		C20H23NO2	CN1CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1	309.40210	InChI=1S/C20H23NO2/c1-21-14-12-18(13-15-21)23-20(22)19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3	HVLMWCBEAXEKAD-UHFFFAOYSA-N	1-methylpiperidin-4-yl diphenylacetate		chebi:33308		pmid	23841989	24393526	24697698;	;formula	C20H23NO2;	;reaxys	262807
chebi:109291				4-chloro-N-[[[oxo-(3,4,5-trimethoxyphenyl)methyl]hydrazo]-sulfanylidenemethyl]benzamide		ACNWFEJEHMZZTJ-UHFFFAOYSA-N	COC1=CC(=CC(=C1OC)OC)C(=O)NNC(=S)NC(=O)C2=CC=C(C=C2)Cl	C18H18ClN3O5S	423.872	InChI=1S/C18H18ClN3O5S/c1-25-13-8-11(9-14(26-2)15(13)27-3)17(24)21-22-18(28)20-16(23)10-4-6-12(19)7-5-10/h4-9H,1-3H3,(H,21,24)(H2,20,22,23,28)				lincs	LSM-20689;	;formula	C18H18ClN3O5S
chebi:109687				2-(5H-[1,2,4]triazolo[5,1-a]isoindol-2-yl)ethanethioamide		C11H10N4S	InChI=1S/C11H10N4S/c12-9(16)5-10-13-11-8-4-2-1-3-7(8)6-15(11)14-10/h1-4H,5-6H2,(H2,12,16)	GJYQNPPFPPSYNH-UHFFFAOYSA-N	C1C2=CC=CC=C2C3=NC(=NN31)CC(=S)N	230.290				lincs	LSM-21115;	;formula	C11H10N4S
chebi:67391				pterolinus I		COc1cc2c(cc1O)[C@H](C=C)[C@@]1(C[C@@]2(O)C(=O)C=C1OC)OC	332.34780	rel-(5S,9R,10S)-2,5-dihydroxy-3,8,9-trimethoxy-10-vinyl-9,10-dihydro-5,9-methanobenzo[8]annulen-6(5H)-one	C18H20O6	UVODXVDWVWOACM-FJNPEDAXSA-N	InChI=1S/C18H20O6/c1-5-11-10-6-13(19)14(22-2)7-12(10)17(21)9-18(11,24-4)16(23-3)8-15(17)20/h5-8,11,19,21H,1,9H2,2-4H3/t11-,17-,18+/m0/s1		chebi:35618	chebi:3992	chebi:26878		reaxys	21548613;	;formula	C18H20O6;	;pmid	21488654
chebi:76688				(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	1274.37900	C57H94N7O17P3S	YLCNUSFRBOPINH-JSNRCNKJSA-N	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-coenzyme A	InChI=1S/C57H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,44-46,50-52,56,67-68H,4,7,10,13,16,19,22-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t46-,50-,51-,52+,56-/m1/s1		chebi:61910	chebi:51006		formula	C57H94N7O17P3S
chebi:98011				(2S,3S,3aR,9bR)-N-(cyclopropylmethyl)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-1-methylsulfonyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		WJZKQLYLFQXOJV-HXHBTQRASA-N	COC1=CC=CC=C1C2=CC=C3[C@H]4[C@@H](CN3C2=O)[C@@H]([C@H](N4S(=O)(=O)C)C(=O)NCC5CC5)CO	C24H29N3O6S	487.571	InChI=1S/C24H29N3O6S/c1-33-20-6-4-3-5-15(20)16-9-10-19-21-17(12-26(19)24(16)30)18(13-28)22(27(21)34(2,31)32)23(29)25-11-14-7-8-14/h3-6,9-10,14,17-18,21-22,28H,7-8,11-13H2,1-2H3,(H,25,29)/t17-,18-,21+,22-/m0/s1				lincs	LSM-9390;	;formula	C24H29N3O6S
chebi:71526				N-[4-(1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl)benzoyl]-beta-alanine		C19H22N2O4	InChI=1S/C19H22N2O4/c22-17(23)9-10-20-18(24)13-5-7-14(8-6-13)19(25)21-11-15-3-1-2-4-16(15)12-21/h1-2,5-8,15-16H,3-4,9-12H2,(H,20,24)(H,22,23)	N-[4-(1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl)benzoyl]-beta-alanine	3-{[4-(1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl)benzoyl]amino}propanoic acid	342.38900	OC(=O)CCNC(=O)c1ccc(cc1)C(=O)N1CC2CC=CCC2C1	ZNHOXFODVISWMP-UHFFFAOYSA-N		chebi:38800		pmid	9506942;	;formula	C19H22N2O4
chebi:78273				9-cis-retinal		9-cis-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenal	9-cis-retinaldehyde	C20H28O	(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal	(9cis)-retinal	InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8-,17-13+	9-cis-7,11,13-trans-retinal	9-cis-retinal	9-C-retinal	C/C(/C=C/C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C)=C\\C=O	284.43570	9-cis-vitamin A aldehyde	NCYCYZXNIZJOKI-MKOSUFFBSA-N	isoretinene A		chebi:15035		pmid	22090313	17003450	4750425	20837787	11882655	10064560	10389637;	;kegg	C16681;	;hmdb	HMDB06218;	;formula	C20H28O;	;lipid_maps_instance	LMPR01090017;	;cas	514-85-2;	;metacyc	CPD-13536;	;reaxys	1914180
chebi:68025				Preleosibirone A, (rel)-		C22H32O6	[H][C@@]12[C@H](O)C(=O)[C@@H](C)[C@]3(CC[C@]4(COC=C4)O3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C	InChI=1S/C22H32O6/c1-13-16(24)17(25)18-19(3,4)15(27-14(2)23)6-7-20(18,5)22(13)9-8-21(28-22)10-11-26-12-21/h10-11,13,15,17-18,25H,6-9,12H2,1-5H3/t13-,15-,17-,18+,20+,21+,22-/m1/s1	15,16-diepoxy-6beta-hydroxy labd-14-en-7-one	rel-3alpha-acetoxy-9alpha,13S	392.48590	PHNDFJBMMYOJPB-FYUPEHAASA-N				pmid	21375312;	;formula	C22H32O6
chebi:102087				(2S,3S,3aR,9bR)-7-[4-[dimethylamino(oxo)methyl]phenyl]-3-(hydroxymethyl)-6-oxo-N-(2-phenylethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide		CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C3[C@H]4[C@@H](CN3C2=O)[C@@H]([C@H](N4)C(=O)NCCC5=CC=CC=C5)CO	InChI=1S/C29H32N4O4/c1-32(2)28(36)20-10-8-19(9-11-20)21-12-13-24-25-22(16-33(24)29(21)37)23(17-34)26(31-25)27(35)30-15-14-18-6-4-3-5-7-18/h3-13,22-23,25-26,31,34H,14-17H2,1-2H3,(H,30,35)/t22-,23-,25+,26-/m0/s1	HHBAGBOVOCHPKM-LJCOXQHRSA-N	C29H32N4O4	500.590				lincs	LSM-13447;	;formula	C29H32N4O4
chebi:35910		chebi:13195	chebi:11634	chebi:19736	chebi:13594	chebi:35909	chebi:1238		2-oxo monocarboxylic acid		C2HO3R	2-Oxocarboxylate	73.02750	2-oxo monocarboxylic acids	2-Oxo acid	2-oxo carboxylic acids	2-oxo acid	OC(=O)C([*])=O		chebi:35871		kegg	C00161;	;formula	C2HO3R
chebi:102121				2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		QQFBCVYCCQBHCE-IQKBUIRBSA-N	InChI=1S/C25H30N2O4/c1-26(2)18-7-8-22-20(11-18)21-12-19(30-23(15-28)25(21)31-22)13-24(29)27-10-9-16-5-3-4-6-17(16)14-27/h3-8,11,19,21,23,25,28H,9-10,12-15H2,1-2H3/t19-,21+,23+,25-/m1/s1	422.518	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)N4CCC5=CC=CC=C5C4	C25H30N2O4				lincs	LSM-13481;	;formula	C25H30N2O4
chebi:123521				1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propan-2-ylurea		InChI=1S/C17H29N3O4/c1-12(2)18-17(23)19-14-7-6-13(24-15(14)11-21)10-16(22)20-8-4-3-5-9-20/h6-7,12-15,21H,3-5,8-11H2,1-2H3,(H2,18,19,23)/t13-,14+,15+/m0/s1	339.431	CC(C)NC(=O)N[C@@H]1C=C[C@H](O[C@@H]1CO)CC(=O)N2CCCCC2	C17H29N3O4	BEBDRHVABAQOSM-RRFJBIMHSA-N				lincs	LSM-34963;	;formula	C17H29N3O4
chebi:100655				3-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide		427.492	C19H26FN3O5S	BAJOMULNWMTCGT-SZMVWBNQSA-N	InChI=1S/C19H26FN3O5S/c1-22-7-9-23(10-8-22)19(25)12-15-5-6-17(18(13-24)28-15)21-29(26,27)16-4-2-3-14(20)11-16/h2-6,11,15,17-18,21,24H,7-10,12-13H2,1H3/t15-,17-,18-/m0/s1	CN1CCN(CC1)C(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F		chebi:35358		lincs	LSM-12029;	;formula	C19H26FN3O5S
chebi:89351				PG(18:2(9Z,12Z)/16:0)		746.993	Phosphatidylglycerol(18:2/16:0)	PG(34:2)	PG(18:2w6/16:0)	Phosphatidylglycerol(34:2)	GPG(18:2w6/16:0)	Phosphatidylglycerol(18:2w6/16:0)	C40H75O10P	InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46)/b13-11-,18-17-/t37-,38+/m0/s1	[(2S)-2,3-dihydroxypropoxy][(2R)-2-(hexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	Phosphatidylglycerol(18:2n6/16:0)	PG(18:2n6/16:0)	GPG(34:2)	IYKXCQWBMRYBPI-WLGRLVTESA-N	1-(9Z,12Z-Octadecadienoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-glycerol)	GPG(18:2/16:0)	PG(18:2/16:0)	1-Linoleoyl-2-palmitoyl-sn-glycero-3-phosphoglycerol	GPG(18:2n6/16:0)		chebi:17517		hmdb	HMDB10645;	;pmid	20671299;	;formula	C40H75O10P
chebi:28020		chebi:20353	chebi:1817		4-cyanopyridine		4-Cyanopyridine	104.110	4-cyanopyridine	C6H4N2	N#Cc1ccncc1	InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H	GPHQHTOMRSGBNZ-UHFFFAOYSA-N		chebi:23438		cas	100-48-1;	;kegg	C02234;	;formula	C6H4N2
chebi:108421				5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoic acid		351.333	CBTNVZLUXBMTAM-UHFFFAOYSA-N	InChI=1S/C15H13NO7S/c1-21-12-5-3-10(7-11(12)15(17)18)24(19,20)16-9-2-4-13-14(6-9)23-8-22-13/h2-7,16H,8H2,1H3,(H,17,18)	COC1=C(C=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)OCO3)C(=O)O	C15H13NO7S		chebi:25238		lincs	LSM-19797;	;formula	C15H13NO7S
chebi:7599				Nivalenol		312.316	InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15-/m1/s1	C15H20O7	CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@@]33CO3)[C@@]2(CO)[C@H](O)C1=O	UKOTXHQERFPCBU-YQPARWETSA-N	Nivalenol		chebi:55517		cas	23282-20-4;	;kegg	C06080;	;knapsack	C00003167;	;formula	C15H20O7
chebi:78330				huperzine A		ZRJBHWIHUMBLCN-YQEJDHNASA-N	C\\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(C)=C2	242.31620	InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1	(-)-huperazine A	C15H18N2O	selagine	(-)-selagine	(5R,9R,11E)-5-amino-11-ethylidene-7-methyl-5,6,9,10-tetrahydro-5,9-methanocycloocta[b]pyridin-2(1H)-one				wikipedia	Huperzine_A;	;formula	C15H18N2O;	;cas	102518-79-6;	;drugbank	DB04864;	;pmid	12895686	24639880	24299147	24190328	24129696	23306162	24332448;	;reaxys	3592896
chebi:102559				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide		C1CCN(CC1)CCC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)NC3=NC=CS3	C19H30N4O4S	410.533	InChI=1S/C19H30N4O4S/c24-13-16-15(21-17(25)6-10-23-8-2-1-3-9-23)5-4-14(27-16)12-18(26)22-19-20-7-11-28-19/h7,11,14-16,24H,1-6,8-10,12-13H2,(H,21,25)(H,20,22,26)/t14-,15-,16+/m1/s1	IZCYNDJXNVTGPG-OAGGEKHMSA-N				lincs	LSM-13906;	;formula	C19H30N4O4S
chebi:111682				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		InChI=1S/C34H37N5O5/c1-22-19-39(23(2)21-40)32(41)18-26-17-27(36-33(42)25-13-15-35-16-14-25)11-12-30(26)44-31(22)20-38(3)34(43)37-29-10-6-8-24-7-4-5-9-28(24)29/h4-17,22-23,31,40H,18-21H2,1-3H3,(H,36,42)(H,37,43)/t22-,23+,31+/m0/s1	595.689	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	LDEMJBAJJXLTPL-INEJIFKHSA-N	C34H37N5O5				lincs	LSM-23096;	;formula	C34H37N5O5
chebi:51157				brimonidine tartrate		C11H10BrN5.C4H6O6	5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline D-tartrate (1:1)	Brominide tartrate	5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine (2R,3R)-2,3-dihydroxybutanedioic acid	InChI=1S/C11H10BrN5.C4H6O6/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8;5-1(3(7)8)2(6)4(9)10/h1-4H,5-6H2,(H2,15,16,17);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.0/s1	Alphagan P	442.22164	C15H16BrN5O6	[H+].[H+].O[C@@H]([C@H](O)C([O-])=O)C([O-])=O.Brc1c(NC2=NCCN2)ccc2nccnc12	QZHBYNSSDLTCRG-WUUYCOTASA-N				beilstein	8885103;	;drugbank	DB00484;	;kegg	D02076;	;formula	C11H10BrN5.C4H6O6	C15H16BrN5O6;	;cas	79570-19-7
chebi:117883				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		JLURSCHFCUHCJF-RKGZYEPBSA-N	C28H41N3O6S	547.709	InChI=1S/C28H41N3O6S/c1-20-18-31(21(2)19-32)28(33)25-16-23(30-38(34,35)24-11-6-5-7-12-24)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-29-4/h5-7,11-14,16,20-22,27,29-30,32H,8-10,15,17-19H2,1-4H3/t20-,21-,22-,27+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-29332;	;formula	C28H41N3O6S
chebi:42223		chebi:42221	chebi:4782		emodin		3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE	1,3,8-trihydroxy-6-methylanthra-9,10-quinone	RHMXXJGYXNZAPX-UHFFFAOYSA-N	270.23690	1,3,8-trihydroxy-6-methyl-9,10-anthracenedione	Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1	1,3,8-trihydroxy-6-methyl-9,10-anthraquinone	InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3	Emodin	Schuttgelb	C15H10O5		chebi:37488		wikipedia	Emodin;	;lincs	LSM-18994;	;kegg	C10343;	;formula	270.23690	C15H10O5;	;lipid_maps_instance	LMPK13040008;	;beilstein	1888141;	;pdbechem	EMO;	;knapsack	C00000555;	;reaxys	1888141;	;cas	518-82-1;	;drugbank	DB07715;	;pmid	19799875	19089830	12657721	19505457	19409890	22452333	18193729	18473931	21834668	22020806	22137788	16077936	12563347	20139316	17022020	22378302	22271272	22484343	16388516	17340270	17019678	22426603	16959273	18387517	19921750	22144110
chebi:9164				Sirenin		C\\C(CO)=C/CC[C@]1(C)[C@H]2CCC(CO)=C[C@@H]12	Sirenin	BOEUJLMNWCJKHN-KSMMAEIZSA-N	C15H24O2	InChI=1S/C15H24O2/c1-11(9-16)4-3-7-15(2)13-6-5-12(10-17)8-14(13)15/h4,8,13-14,16-17H,3,5-7,9-10H2,1-2H3/b11-4+/t13-,14+,15+/m0/s1	236.350				cas	19888-27-8;	;kegg	C09733;	;knapsack	C00003190;	;formula	C15H24O2
chebi:28103		chebi:8219	chebi:26136	chebi:75149		pinobanksin		InChI=1S/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,14-17,19H/t14-,15+/m0/s1	C15H12O5	2,3-Dihydro-3,5,7-trihydroxy-2-phenyl-4H-1-benzopyran-4-one	(2R,3R)-3,5,7-trihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one	O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccccc1	SUYJZKRQHBQNCA-LSDHHAIUSA-N	272.25280	3,5,7-Trihydroxyflavanone		chebi:38739		wikipedia	Pinobanksin;	;cas	548-82-3;	;kegg	C09826;	;formula	272.25280	C15H12O5;	;agr	IND44497441;	;metacyc	CPD-6992;	;reaxys	91238;	;knapsack	C00000991;	;pmid	23630255	19636435	9266597	9725994	23870890
chebi:128162				N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		InChI=1S/C37H53N3O7/c1-25-20-40(26(2)23-41)37(43)31-19-30(38-36(42)29-11-6-5-7-12-29)14-16-32(31)47-27(3)10-8-9-17-44-35(25)22-39(4)21-28-13-15-33-34(18-28)46-24-45-33/h13-16,18-19,25-27,29,35,41H,5-12,17,20-24H2,1-4H3,(H,38,42)/t25-,26-,27-,35+/m0/s1	C37H53N3O7	651.834	VMFBELCAXNXFGD-BYIYZAFRSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC5=C(C=C4)OCO5		chebi:24995		lincs	LSM-39717;	;formula	C37H53N3O7
chebi:44329				neocarzinostatin-glutathione chromophore		InChI=1S/C45H52N4O18S/c1-18-11-21(62-4)13-23-22(18)5-7-29(50)33(23)42(59)66-38-37(67-43-34(47-3)36(55)35(54)19(2)64-43)24-12-20-9-10-45(61,30-16-63-44(60)65-30)26(20)14-25(24)39(38)68-17-28(40(56)48-15-32(52)53)49-31(51)8-6-27(46)41(57)58/h5,7,9-14,19,27-28,30,34-39,43,47,50,54-55,61H,6,8,15-17,46H2,1-4H3,(H,48,56)(H,49,51)(H,52,53)(H,57,58)/t19-,27-,28+,30-,34-,35+,36-,37-,38+,39+,43-,45-/m1/s1	D-gamma-glutamyl-S-{(1S,2S,3R,7R)-3-{[2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranosyl]oxy}-7-hydroxy-2-{[(2-hydroxy-7-methoxy-5-methylnaphthalen-1-yl)carbonyl]oxy}-7-[(4R)-2-oxo-1,3-dioxolan-4-yl]-1,2,3,7-tetrahydro-s-indacen-1-yl}-L-cysteinylglycine	C45H52N4O18S	968.97654	[H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])[H])C(=O)O[H])C([H])([H])S[C@@]1([H])c2c([H])c3c(C([H])=C([H])[C@]3(O[H])[C@]3([H])OC(=O)OC3([H])[H])c([H])c2[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])N([H])C([H])([H])[H])[C@]1([H])OC(=O)c1c(O[H])c([H])c([H])c2c(c([H])c(OC([H])([H])[H])c([H])c12)C([H])([H])[H]	(1R,2R,3R,4R)-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]-4-hydroxy-1-(2-methylamino-5-methyl-2,6-dideoxygalactopyranosyloxy)-2-(2-hydroxy-5-methyl-7-methoxy-1-naphthoyloxy)-3-(S-glutathionyl)-1,2,3,4-tetrahydro-s-indacene	HZICOJKOTQKXNL-RKDHACFISA-N		chebi:46831	chebi:46838		pdbechem	NCG;	;formula	C45H52N4O18S
chebi:36725				pregn-4-en-3-one		pregn-4-en-3-one	[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C	InChI=1S/C21H32O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h13-14,17-19H,4-12H2,1-3H3/t14-,17-,18-,19-,20+,21-/m0/s1	C21H32O	AYGFEWYXKDFVIQ-NWSAAYAGSA-N	300.47818		chebi:47909		beilstein	2289452;	;formula	C21H32O
chebi:105921				5-(4-bromophenyl)-N-(2-methoxyphenyl)-2-furancarboxamide		372.213	C18H14BrNO3	MRBXGCKSWCHGMQ-UHFFFAOYSA-N	InChI=1S/C18H14BrNO3/c1-22-16-5-3-2-4-14(16)20-18(21)17-11-10-15(23-17)12-6-8-13(19)9-7-12/h2-11H,1H3,(H,20,21)	COC1=CC=CC=C1NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)Br				lincs	LSM-17282;	;formula	C18H14BrNO3
chebi:108245				2,6-dimethyl-4-(2-pyridinyl)-3,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester		CCOC(=O)C1C(C(=C(N=C1C)C)C(=O)OCC)C2=CC=CC=N2	AJLVNTLWHVMFEJ-UHFFFAOYSA-N	C18H22N2O4	330.379	InChI=1S/C18H22N2O4/c1-5-23-17(21)14-11(3)20-12(4)15(18(22)24-6-2)16(14)13-9-7-8-10-19-13/h7-10,14,16H,5-6H2,1-4H3				lincs	LSM-19622;	;formula	C18H22N2O4
chebi:103597				1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		InChI=1S/C29H50N4O5/c1-8-14-32(7)18-27-21(4)17-33(22(5)19-34)28(35)25-16-24(31-29(36)30-20(2)3)12-13-26(25)38-23(6)11-9-10-15-37-27/h12-13,16,20-23,27,34H,8-11,14-15,17-19H2,1-7H3,(H2,30,31,36)/t21-,22+,23-,27-/m1/s1	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	OXLKGXSDHBDOHC-QSGNWFJVSA-N	C29H50N4O5	534.732		chebi:24995		lincs	LSM-14941;	;formula	C29H50N4O5
chebi:92183				N-[4-[[[6-(3,5-dimethyl-4-isoxazolyl)-4-quinazolinyl]amino]methyl]phenyl]acetamide		QOYPYUGVGNSKAK-UHFFFAOYSA-N	387.435	C22H21N5O2	CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N=CN=C3NCC4=CC=C(C=C4)NC(=O)C	InChI=1S/C22H21N5O2/c1-13-21(14(2)29-27-13)17-6-9-20-19(10-17)22(25-12-24-20)23-11-16-4-7-18(8-5-16)26-15(3)28/h4-10,12H,11H2,1-3H3,(H,26,28)(H,23,24,25)				lincs	LSM-2216;	;formula	C22H21N5O2
chebi:94384				LSM-5059		414.497	C26H26N2O3	WIYUZYBFCWCCQJ-OOGIKFLQSA-N	C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8N6	InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20?,24-,25-,26+/m0/s1				lincs	LSM-5059;	;formula	C26H26N2O3
chebi:79870				5beta-Pregnane-3alpha,17alpha,20alpha-triol-11-one		InChI=1S/C21H34O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h12-16,18,22-23,25H,4-11H2,1-3H3/t12-,13+,14+,15-,16-,18+,19-,20-,21-/m0/s1	WKFXHNDWEHDGQD-ZQRGSSBZSA-N	350.49230	(3alpha,5beta,20S)-3,17,20-Trihydroxypregnan-11-one	C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	Pregnanetriolone	C21H34O4				cas	603-99-6;	;kegg	C15368;	;formula	C21H34O4
chebi:92763				1-(2,6-dichloro-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-yl-6-pyrazolo[3,4-b]pyridinyl)amino]urea		CC1=NN(C2=C1C(=CC(=N2)NNC(=O)NC3=CC(=NC(=C3)Cl)Cl)C(C)C)C	RNSLRQNDXRSASX-UHFFFAOYSA-N	InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)	C17H19Cl2N7O	408.286				lincs	LSM-2961;	;formula	C17H19Cl2N7O
chebi:57775				stipitaton-4-olate		IECSWTFJOUGQFO-UHFFFAOYSA-M	7-hydroxy-1,3,6-trioxo-1H,3H,6H-cyclohepta[c]furan-4-olate	Oc1cc2C(=O)OC(=O)c2c([O-])cc1=O	7-hydroxy-1,3,6-trioxo-3,6-dihydro-1H-cyclohepta[c]furan-4-olate	stipitatonate	InChI=1S/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)/p-1	207.11650	C9H3O6				formula	C9H3O6
chebi:120382				3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxanyl]benzamide		COC1=CC=C(C=C1)CNC(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	DVYXTDYPIFUIBC-PWRODBHTSA-N	430.470	InChI=1S/C23H27FN2O5/c1-30-18-7-5-15(6-8-18)13-25-22(28)12-19-9-10-20(21(14-27)31-19)26-23(29)16-3-2-4-17(24)11-16/h2-8,11,19-21,27H,9-10,12-14H2,1H3,(H,25,28)(H,26,29)/t19-,20+,21+/m0/s1	C23H27FN2O5				lincs	LSM-31825;	;formula	C23H27FN2O5
chebi:120292				2-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[[1-oxo-2-(2-pyridinyl)ethyl]amino]ethyl]-3-oxanyl]benzamide		C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)CC2=CC=CC=N2)CO)NC(=O)C3=CC=CC=C3F	415.459	InChI=1S/C22H26FN3O4/c23-18-7-2-1-6-17(18)22(29)26-19-9-8-16(30-20(19)14-27)10-12-25-21(28)13-15-5-3-4-11-24-15/h1-7,11,16,19-20,27H,8-10,12-14H2,(H,25,28)(H,26,29)/t16-,19-,20+/m0/s1	CUFNDCCMTGJSBI-FFZOFVMBSA-N	C22H26FN3O4				lincs	LSM-31735;	;formula	C22H26FN3O4
chebi:119646				LSM-31092		OYGLGTZFOSPOAJ-YCRNBWNJSA-N	C24H33N3O4S	459.604	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)CC3=CC=CC=N3)C)[C@H](C)CO	InChI=1S/C24H33N3O4S/c1-5-8-20-10-11-24-22(13-20)31-23(16-26(4)15-21-9-6-7-12-25-21)18(2)14-27(19(3)17-28)32(24,29)30/h5-13,18-19,23,28H,14-17H2,1-4H3/t18-,19+,23+/m0/s1				lincs	LSM-31092;	;formula	C24H33N3O4S
chebi:102413				4-chloro-N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		InChI=1S/C23H32Cl2N2O4S/c1-17(13-27(18(2)16-28)14-19-7-5-6-8-22(19)25)23(31-4)15-26(3)32(29,30)21-11-9-20(24)10-12-21/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18+,23-/m0/s1	C23H32Cl2N2O4S	503.484	C[C@@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC	JYNGQINEBKOLSY-IXFSTUDKSA-N		chebi:35358		lincs	LSM-13764;	;formula	C23H32Cl2N2O4S
chebi:45530				L-rhamnitol		(2S,3S,4S,5S)-hexane-1,2,3,4,5-pentol	C6H14O5	SKCKOFZKJLZSFA-BXKVDMCESA-N	C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	1-deoxy-L-mannitol	166.17240	InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4-,5-,6-/m0/s1		chebi:24583		pdbechem	RNT;	;formula	C6H14O5;	;patent	US2010167350;	;reaxys	1721044;	;pmid	21201694;	;metacyc	CPD0-1114
chebi:73455				Asp-Tyr		D-Y	InChI=1S/C13H16N2O6/c14-9(6-11(17)18)12(19)15-10(13(20)21)5-7-1-3-8(16)4-2-7/h1-4,9-10,16H,5-6,14H2,(H,15,19)(H,17,18)(H,20,21)/t9-,10-/m0/s1	DY	N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	C13H16N2O6	296.27590	NALWOULWGHTVDA-UWVGGRQHSA-N	L-Asp-L-Tyr	L-alpha-aspartyl-L-tyrosine		chebi:46761		cas	22840-03-5;	;hmdb	HMDB28765;	;reaxys	3106026;	;formula	C13H16N2O6
chebi:96523				1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC)N=N2)[C@H](C)CO	InChI=1S/C24H36N6O5/c1-17-12-30(18(2)15-31)23(32)9-6-10-29-13-20(26-27-29)16-35-22(17)14-28(3)24(33)25-19-7-5-8-21(11-19)34-4/h5,7-8,11,13,17-18,22,31H,6,9-10,12,14-16H2,1-4H3,(H,25,33)/t17-,18+,22+/m0/s1	488.581	YYALKDZNPSDWDC-NJNPRVFISA-N	C24H36N6O5		chebi:24995		lincs	LSM-7902;	;formula	C24H36N6O5
chebi:61751				3,4-O-[(1S)-1-carboxyethylidene]-beta-D-galactose		3,4-Pyruvylated D-galactose	C9H14O8	beta-D-galactose 3,4-pyruvate acetal	C[C@]1(O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O1)C(O)=O	3,4-O-[(1S)-1-carboxyethylidene]-beta-D-galactopyranose	250.20270	3,4-Pyruvylated galactose	InChI=1S/C9H14O8/c1-9(8(13)14)16-5-3(2-10)15-7(12)4(11)6(5)17-9/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5+,6-,7-,9+/m1/s1	KLSAAUGREIROIS-BDIBXJNUSA-N	3,4-Pydgal				cas	82556-10-3;	;pmid	6158553;	;formula	C9H14O8
chebi:85474				4-hydroxy-6-(2-hydroxytridecyl)-pyran-2-one		3-hydroxytetradecanoyl triketide pyrone	4-hydroxy-6-(2-hydroxytridecyl)-2H-pyran-2-one	310.42840	ICCRUNGFVSMBMK-UHFFFAOYSA-N	CCCCCCCCCCCC(O)Cc1cc(O)cc(=O)o1	InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(19)12-17-13-16(20)14-18(21)22-17/h13-15,19-20H,2-12H2,1H3	C18H30O4	4-hydroxy-6-(2-hydroxytridecyl)-pyran-2-one		chebi:35681	chebi:85514		pmid	15984864;	;formula	C18H30O4;	;reaxys	10190778
chebi:118631				2-[(2R,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]-N,N-dimethylacetamide		InChI=1S/C16H24N2O5S/c1-18(2)16(20)10-12-8-9-14(15(11-19)23-12)17-24(21,22)13-6-4-3-5-7-13/h3-7,12,14-15,17,19H,8-11H2,1-2H3/t12-,14-,15+/m1/s1	356.439	C16H24N2O5S	XITZEOXYAYTYOD-YUELXQCFSA-N	CN(C)C(=O)C[C@H]1CC[C@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2				lincs	LSM-30080;	;formula	C16H24N2O5S
chebi:69705				Nocapyrone E		192.255	(E)-3-ethyl-6-(pent-2-en-2-yl)-2H-pyran-2-one	C12H16O2	MHYXYBIZEFPTAE-RMKNXTFCSA-N	InChI=1S/C12H16O2/c1-4-6-9(3)11-8-7-10(5-2)12(13)14-11/h6-8H,4-5H2,1-3H3/b9-6+	O1C(C(=CC=C1/C(=C/CC)/C)CC)=O		chebi:75885		pmid	21958359;	;formula	C12H16O2
chebi:115076				8-[2-(4-methoxyphenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1,4-dioxa-8-azaspiro[4.5]decane		C26H26N4O3	442.511	COC1=CC=C(C=C1)C2=NN3C(=C2)N=C(C=C3N4CCC5(CC4)OCCO5)C6=CC=CC=C6	RGSXJCBSMXDJGZ-UHFFFAOYSA-N	InChI=1S/C26H26N4O3/c1-31-21-9-7-20(8-10-21)23-17-24-27-22(19-5-3-2-4-6-19)18-25(30(24)28-23)29-13-11-26(12-14-29)32-15-16-33-26/h2-10,17-18H,11-16H2,1H3				lincs	LSM-26538;	;formula	C26H26N4O3
chebi:101550				1-[(2S,3S)-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea		C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)CC2=CC3=C(C=C2)OCO3)OC	DMFJOGMIMQDBLX-HOOSLVGPSA-N	InChI=1S/C25H34FN3O5/c1-17(12-29(18(2)15-30)25(31)27-21-8-6-20(26)7-9-21)24(32-4)14-28(3)13-19-5-10-22-23(11-19)34-16-33-22/h5-11,17-18,24,30H,12-16H2,1-4H3,(H,27,31)/t17-,18+,24+/m0/s1	475.554	C25H34FN3O5				lincs	LSM-12913;	;formula	C25H34FN3O5
chebi:112177				2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione		OFLUEWCNSWBQMJ-UHFFFAOYSA-N	InChI=1S/C25H22N2O3/c28-22(26-15-13-17-6-1-2-7-19(17)16-26)12-5-14-27-24(29)20-10-3-8-18-9-4-11-21(23(18)20)25(27)30/h1-4,6-11H,5,12-16H2	398.455	C25H22N2O3	C1CN(CC2=CC=CC=C21)C(=O)CCCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O				lincs	LSM-23589;	;formula	C25H22N2O3
chebi:65140				alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-(1->3)-L-Ser		(Gal)2 (GlcA)2 (GlcNAc)2 (Xyl)1 (Ser)1	ASSJVPACSYYHOZ-PVQABIFQSA-N	N-acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->3)-beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-xylosyl-(1->3)-L-serine	alpha-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Xylp-(1->3)-L-Ser	(2S)-3-{[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl]oxy}-2-aminopropanoic acid	1320.12170	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5CO[C@@H](OC[C@H](N)C(O)=O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)O[C@@H]2C(O)=O)O[C@@H]1C(O)=O	InChI=1S/C48H77N3O39/c1-9(56)50-17-23(62)19(58)12(3-52)79-42(17)87-35-25(64)28(67)45(89-37(35)40(73)74)84-32-15(6-55)82-43(18(24(32)63)51-10(2)57)88-36-26(65)29(68)46(90-38(36)41(75)76)85-34-22(61)14(5-54)81-48(31(34)70)86-33-21(60)13(4-53)80-47(30(33)69)83-16-8-78-44(27(66)20(16)59)77-7-11(49)39(71)72/h11-38,42-48,52-55,58-70H,3-8,49H2,1-2H3,(H,50,56)(H,51,57)(H,71,72)(H,73,74)(H,75,76)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,42+,43+,44+,45+,46+,47-,48-/m0/s1	C48H77N3O39	3-O-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl]-L-serine		chebi:21957	chebi:83822		kegg	G00164;	;formula	C48H77N3O39
chebi:128103				LSM-39659		HLSMAPUQSFTYPM-OYSPMZIOSA-N	415.484	C[C@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)11-10-16-8-9-18(28-4)19(30-16)13-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16-,18-,19+/m0/s1	C22H29N3O5		chebi:24995		lincs	LSM-39659;	;formula	C22H29N3O5
chebi:120682				2-[(5-chloro-2-methoxyphenyl)hydrazinylidene]-2-cyanoacetic acid ethyl ester		CCOC(=O)C(=NNC1=C(C=CC(=C1)Cl)OC)C#N	QNICQODAGRJJEL-UHFFFAOYSA-N	281.695	InChI=1S/C12H12ClN3O3/c1-3-19-12(17)10(7-14)16-15-9-6-8(13)4-5-11(9)18-2/h4-6,15H,3H2,1-2H3	C12H12ClN3O3		chebi:51683		lincs	LSM-32124;	;formula	C12H12ClN3O3
chebi:16804		chebi:364	chebi:363	chebi:11019	chebi:18716		(RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline		(RS)-1-Benzyl-1,2,3,4-tetrahydroisoquinoline	1,2,3,4-Tetrahydro-1-(phenylmethyl)isoquinoline	1BnTIQ	C1Cc2ccccc2C(Cc2ccccc2)N1	InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2	(R,S)-Tetrahydrobenzylisoquinoline	YRYCIFUZSUMAAY-UHFFFAOYSA-N	C16H17N	rac-(1R)-1-benzyl-1,2,3,4-tetrahydroisoquinoline	223.31292				cas	19716-56-4;	;kegg	C05201;	;formula	C16H17N
chebi:8404		chebi:308749		prilocaine		N-(2-methylphenyl)-N(2)-propylalaninamide	prilocaine base	InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)	CCCNC(C)C(=O)Nc1ccccc1C	2-(Propylamino)-o-propionotoluidide	o-Methyl-2-propylaminopropionanilide	o-Methyl-alpha-propylaminopropionanilide	2-Methyl-alpha-propylaminopropionanilide	N-(2-Methylphenyl)-2-(propylamino)propanamide	alpha-n-Propylamino-2-methylpropionanilide	MVFGUOIZUNYYSO-UHFFFAOYSA-N	C13H20N2O	prilocainum	Propitocaine	prilocaina	220.31070		chebi:22475	chebi:29347		wikipedia	Prilocaine;	;cas	721-50-6;	;lincs	LSM-5078;	;kegg	D00553	C07531;	;formula	C13H20N2O	220.31070;	;patent	US3160662	GB839943;	;beilstein	2108498;	;drugbank	DB00750;	;pmid	9989796	26049614	26199764	26356490
chebi:15819		chebi:12661	chebi:7408	chebi:12659	chebi:74639	chebi:21864		N(6)-(dimethylallyl)adenosine 5'-monophosphate		Isopentenyl-AMP	InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1	N(6)-dimethylallyl-AMP	N(6)-(3-methylbut-2-en-1-yl)adenosine 5'-(dihydrogen phosphate)	N(6)-(dimethylallyl)adenosine 5'-phosphate	isopentenyladenosine riboside-5'-monophosphate	N-(3-Methyl-2-butenyl)-5'-adenylic acid	415.33820	N(6)-dimethylallyl-5'-adenylic acid	N6-(delta(2)-isopentenyl)adenosine 5'-monophosphate	DUISZFLWBAPRBR-SDBHATRESA-N	CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	N6-(Dimethylallyl)adenosine 5'-phosphate	N(6)-(dimethylallyl)adenosine 5'-(dihydrogen phosphate)	C15H22N5O7P	N(6)-isopentenyladenosine-5'-monophosphate	N6-(delta2-Isopentenyl)-adenosine 5'-monophosphate	N(6)-(Delta(2)-isopentenyl)adenosine 5'-monophosphate	isopentenyl-AMP	isopentenyladenosine-5'-monophosphate		chebi:21865		kegg	C04713;	;formula	C15H22N5O7P;	;cas	20268-93-3;	;reaxys	1054610;	;pmid	6712260;	;knapsack	C00007239;	;metacyc	CPD-4205
chebi:123313				N-[7-(1-oxopropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide		C18H17NO4	CCC(=O)C1=CC2=C(C=C1NC(=O)C3=CC=CC=C3)OCCO2	InChI=1S/C18H17NO4/c1-2-15(20)13-10-16-17(23-9-8-22-16)11-14(13)19-18(21)12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3,(H,19,21)	311.333	QKBNPRMECRQFOQ-UHFFFAOYSA-N				lincs	LSM-34756;	;formula	C18H17NO4
chebi:115880				N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C24H33N3O5S	475.603	BXKRIFOMXVJDTH-IEGUWTFLSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C24H33N3O5S/c1-17-14-26(3)18(2)16-32-22-12-11-19(25-33(29,30)20-9-7-6-8-10-20)13-21(22)24(28)27(4)15-23(17)31-5/h6-13,17-18,23,25H,14-16H2,1-5H3/t17-,18+,23-/m1/s1		chebi:24995		lincs	LSM-27337;	;formula	C24H33N3O5S
chebi:106462				N-[(4S,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C28H38N4O5	OXVANDDYVOZFBN-RNHFSVANSA-N	510.626	InChI=1S/C28H38N4O5/c1-19-15-32(26(33)17-30(3)4)20(2)18-37-24-13-12-22(29-27(34)21-10-8-7-9-11-21)14-23(24)28(35)31(5)16-25(19)36-6/h7-14,19-20,25H,15-18H2,1-6H3,(H,29,34)/t19-,20+,25+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C		chebi:24995		lincs	LSM-17821;	;formula	C28H38N4O5
chebi:1881				4-Hydroxypheoxyacetate		4-Hydroxypheoxyacetate	168.147	InChI=1S/C8H8O4/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)	OC(=O)COc1ccc(O)cc1	C8H8O4	PKGWLCZTTHWKIZ-UHFFFAOYSA-N		chebi:25384		kegg	C03235;	;formula	C8H8O4
chebi:117650				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CNC	UGHRLCJQQBYBPV-MAUQACMESA-N	C28H40N4O5	512.642	InChI=1S/C28H40N4O5/c1-19-17-32(20(2)18-33)28(35)24-15-23(31-27(34)22-10-12-30-13-11-22)8-9-25(24)37-21(3)7-5-6-14-36-26(19)16-29-4/h8-13,15,19-21,26,29,33H,5-7,14,16-18H2,1-4H3,(H,31,34)/t19-,20+,21-,26+/m1/s1		chebi:24995		lincs	LSM-29099;	;formula	C28H40N4O5
chebi:49558				diaminozinc		PQJFBJISJZGASZ-UHFFFAOYSA-N	zinc diazanide	InChI=1S/2H2N.Zn/h2*1H2;/q2*-1;+2	diaminozinc	H4N2Zn	97.43524	N[Zn]N				pdbechem	DAZ;	;gmelin	163961;	;formula	H4N2Zn
chebi:108935				N-tert-butyl-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzamide		InChI=1S/C19H18ClN3O2/c1-19(2,3)22-17(24)12-8-4-5-9-13(12)18-21-16(23-25-18)14-10-6-7-11-15(14)20/h4-11H,1-3H3,(H,22,24)	C19H18ClN3O2	SRQSCSZJKDFDKA-UHFFFAOYSA-N	355.819	CC(C)(C)NC(=O)C1=CC=CC=C1C2=NC(=NO2)C3=CC=CC=C3Cl				lincs	LSM-20333;	;formula	C19H18ClN3O2
chebi:96091				3-fluoro-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		InChI=1S/C28H34FN3O4/c1-18(2)8-6-9-21-12-24-26(30-14-21)36-25(19(3)15-32(28(24)35)20(4)17-33)16-31(5)27(34)22-10-7-11-23(29)13-22/h7,10-14,18-20,25,33H,8,15-17H2,1-5H3/t19-,20-,25+/m1/s1	DGMJKRBCRMVRNT-FHAGJXEFSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC(C)C)O[C@H]1CN(C)C(=O)C3=CC(=CC=C3)F)[C@H](C)CO	495.587	C28H34FN3O4				lincs	LSM-7470;	;formula	C28H34FN3O4
chebi:25405				monophosphoglyceric acid		monophosphoglyceric acids	monophosphoglyceric acid		chebi:24346		formula	
chebi:124890				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		395.452	OQCXBRWJDZLXCP-XCLNPWKQSA-N	InChI=1S/C22H25N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-11,13,15,18-20,26H,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18-,19+,20+/m1/s1	C22H25N3O4	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3		chebi:25529		lincs	LSM-36332;	;formula	C22H25N3O4
chebi:1090				2-Deoxystreptamine phospahte		N[C@H]1C[C@@H](N)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O	LUFBHSYJRTVRIJ-JDCCYXBGSA-N	2-Deoxystreptamine phospahte	242.167	InChI=1S/C6H15N2O6P/c7-2-1-3(8)5(10)6(4(2)9)14-15(11,12)13/h2-6,9-10H,1,7-8H2,(H2,11,12,13)/t2-,3+,4+,5-,6-	C6H15N2O6P		chebi:23480		kegg	C03828;	;formula	C6H15N2O6P
chebi:52907				SNIR4(2-)		893.78500	C36H36IN3O10S3	InChI=1S/C36H38IN3O10S3/c1-35(2)27-19-23(38-33(41)22-37)13-15-28(27)39(5)31(35)11-9-7-6-8-10-12-32-36(3,4)34-26-20-24(52(45,46)47)21-30(53(48,49)50)25(26)14-16-29(34)40(32)17-18-51(42,43)44/h6-16,19-21H,17-18,22H2,1-5H3,(H3-,38,41,42,43,44,45,46,47,48,49,50)/p-2	CN1c2ccc(NC(=O)CI)cc2C(C)(C)\\C1=C\\C=C\\C=C\\C=C\\C1=[N+](CCS([O-])(=O)=O)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O	2-[(1E,3E,5E,7Z)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}hepta-1,3,5-trien-1-yl]-1,1-dimethyl-3-(2-sulfonatoethyl)-1H-benzo[e]indolium-6,8-disulfonate	(2E)-2-[(2E,4E,6E)-7-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}hepta-2,4,6-trien-1-ylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate	GNQRIBYFMMSWCZ-UHFFFAOYSA-L	SNIR4 dianion	SNIR4 anion		chebi:33554		formula	C36H36IN3O10S3
chebi:100743				2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		JLJMCVQNTFDIRA-BIJSTVTOSA-N	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4CC4	360.448	C20H28N2O4	InChI=1S/C20H28N2O4/c1-22(2)13-5-6-17-15(7-13)16-8-14(25-18(11-23)20(16)26-17)9-19(24)21-10-12-3-4-12/h5-7,12,14,16,18,20,23H,3-4,8-11H2,1-2H3,(H,21,24)/t14-,16-,18+,20+/m1/s1				lincs	LSM-12117;	;formula	C20H28N2O4
chebi:16630		chebi:11782	chebi:19998	chebi:12123	chebi:20566		3-dehydroshikimate		InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/p-1/t5-,6-/m1/s1	(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylate	O[C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O	SLWWJZMPHJJOPH-PHDIDXHHSA-M	C7H7O5	171.12748	3-dehydroshikimate		chebi:35757		beilstein	2938338;	;kegg	C02637;	;metacyc	3-DEHYDRO-SHIKIMATE;	;formula	C7H7O5
chebi:36164				amino dicarboxylic acid		amino dicarboxylic acids		chebi:35692	chebi:33709		formula	
chebi:5525				gossypin		InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1	SJRXVLUZMMDCNG-KKPQBLLMSA-N	2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-1-benzopyran-8-yl beta-D-glucopyranoside	3,5,7,8,3',4'-Hexahydroxyflavone-8-glucoside	Gossypetin 8-O-glucoside	C21H20O13	OC[C@H]1O[C@@H](Oc2c(O)cc(O)c3c2oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O	480.37570		chebi:52267		lincs	LSM-36969;	;kegg	C10051;	;formula	C21H20O13;	;cas	652-78-8;	;reaxys	71526;	;knapsack	C00005690;	;pmid	24347764	23543365	23738444
chebi:95733				N-[[(4S,5R)-8-(2-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		C24H31FN2O6S	InChI=1S/C24H31FN2O6S/c1-16-12-27(17(2)14-28)34(30,31)23-10-9-18(19-7-5-6-8-20(19)25)11-21(23)33-22(16)13-26(3)24(29)15-32-4/h5-11,16-17,22,28H,12-15H2,1-4H3/t16-,17+,22-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO	YKCDBQLHOOFCLT-JKSBSHDWSA-N	494.578				lincs	LSM-7112;	;formula	C24H31FN2O6S
chebi:129831				LSM-41382		CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F	InChI=1S/C25H30FN3O2/c1-2-5-18-6-8-19(9-7-18)24-22-16-28(14-3-4-15-29(22)23(24)17-30)25(31)27-21-12-10-20(26)11-13-21/h2,5-13,22-24,30H,3-4,14-17H2,1H3,(H,27,31)/t22-,23+,24+/m1/s1	C25H30FN3O2	XNACUZIZQDXWGE-SGNDLWITSA-N	423.524				lincs	LSM-41382;	;formula	C25H30FN3O2
chebi:127350				(2S)-2-[(4R,5R)-5-[[cyclopentylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C26H41N3O4S/c1-20-16-29(21(2)19-30)34(31,32)26-13-12-22(11-8-14-27(3)4)15-24(26)33-25(20)18-28(5)17-23-9-6-7-10-23/h12-13,15,20-21,23,25,30H,6-7,9-10,14,16-19H2,1-5H3/t20-,21+,25+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)CC3CCCC3)[C@@H](C)CO	C26H41N3O4S	491.689	DMEPAZNFKDKADQ-CZSZKKDXSA-N		chebi:35618		lincs	LSM-38908;	;formula	C26H41N3O4S
chebi:61796				dinoflagellate luciferin(1-)		QUHVVVWAQMRCSJ-IXXPHHLHSA-M	[H][C@@]1([NH2+]\\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\\CC(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O	C33H39N4O6	(2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methylpyrrolidinium-2-carboxylate	InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/p-1/b30-21-/t15-,20-,25?,29-/m0/s1	dinoflagellate luciferin	587.68600				formula	C33H39N4O6
chebi:108165				N-[3-[(cyclopropylamino)-oxomethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]-2-furancarboxamide		WAXNSAUEGUCFGA-UHFFFAOYSA-N	C1CCCC2=C(CC1)C(=C(S2)NC(=O)C3=CC=CO3)C(=O)NC4CC4	C19H22N2O3S	InChI=1S/C19H22N2O3S/c22-17(14-7-5-11-24-14)21-19-16(18(23)20-12-9-10-12)13-6-3-1-2-4-8-15(13)25-19/h5,7,11-12H,1-4,6,8-10H2,(H,20,23)(H,21,22)	358.456				lincs	LSM-19542;	;formula	C19H22N2O3S
chebi:39890				2-(3-\{[4-(hydroxyamino)-2-methylpyrimidin-5-yl]methyl\}-4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl trihydrogen diphosphate		441.31494	3-{[4-(hydroxyamino)-2-methylpyrimidin-5-yl]methyl}-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium	[H]ON([H])c1nc(nc([H])c1C([H])([H])[n+]1c([H])sc(c1C([H])([H])[H])C([H])([H])C([H])([H])O[P@](=O)(O[H])OP(=O)(O[H])O[H])C([H])([H])[H]	YVLOFEOVSMJZTD-UHFFFAOYSA-O	2-(3-{[4-(hydroxyamino)-2-methylpyrimidin-5-yl]methyl}-4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethyl trihydrogen diphosphate	C12H19N4O8P2S	InChI=1S/C12H18N4O8P2S/c1-8-11(3-4-23-26(21,22)24-25(18,19)20)27-7-16(8)6-10-5-13-9(2)14-12(10)15-17/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21,22)/p+1				pdbechem	2TP;	;formula	C12H19N4O8P2S
chebi:62597				(2R)-2-[(1R)-1-hydroxy-17-\{(1R,2R)-2-[(2R,21S,22S)-21-hydroxy-22-methyltetracontan-2-yl]cyclopropyl\}heptadecyl]hexacosanoic acid		VQIFBMCPLMTMMN-GZMMDVSMSA-N	C87H172O4	InChI=1S/C87H172O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-33-40-46-52-58-64-70-76-83(87(90)91)86(89)78-72-66-60-54-48-42-36-35-39-45-51-57-63-69-75-82-79-84(82)80(3)73-67-61-55-49-43-37-32-29-30-34-41-47-53-59-65-71-77-85(88)81(4)74-68-62-56-50-44-38-31-22-20-18-16-14-12-10-8-6-2/h80-86,88-89H,5-79H2,1-4H3,(H,90,91)/t80-,81+,82-,83-,84-,85+,86-/m1/s1	CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O	(2R)-2-[(1R)-1-hydroxy-17-{(1R,2R)-2-[(2R,21S,22S)-21-hydroxy-22-methyltetracontan-2-yl]cyclopropyl}heptadecyl]hexacosanoic acid	1282.29420		chebi:62583		pmid	20875402;	;formula	C87H172O4
chebi:124951				1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(3-pyridinyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone		InChI=1S/C21H21N3O2/c1-14(26)24-10-8-17-20(13-25)23-19-7-6-15(11-18(19)21(17)24)4-5-16-3-2-9-22-12-16/h2-3,6-7,9,11-12,17,20-21,23,25H,8,10,13H2,1H3/t17-,20+,21-/m1/s1	347.411	CC(=O)N1CC[C@H]2[C@@H]1C3=C(C=CC(=C3)C#CC4=CN=CC=C4)N[C@H]2CO	C21H21N3O2	ZFWVHLMUMICASE-JRGCBEDISA-N				lincs	LSM-36410;	;formula	C21H21N3O2
chebi:111329				3-[(6-methyl-4-phenyl-2-quinazolinyl)amino]-1-propanol		C18H19N3O	InChI=1S/C18H19N3O/c1-13-8-9-16-15(12-13)17(14-6-3-2-4-7-14)21-18(20-16)19-10-5-11-22/h2-4,6-9,12,22H,5,10-11H2,1H3,(H,19,20,21)	293.364	CC1=CC2=C(C=C1)N=C(N=C2C3=CC=CC=C3)NCCCO	XDEQAODTFDNSFK-UHFFFAOYSA-N				lincs	LSM-22785;	;formula	C18H19N3O
chebi:15851		chebi:1441	chebi:19943	chebi:43215	chebi:11740		3-(uracil-1-yl)-L-alanine		2-AMINO-3-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID	FACUYWPMDKTVFU-BYPYZUCNSA-N	N[C@@H](Cn1ccc(=O)[nH]c1=O)C(O)=O	3-(Uracil-1-yl)-L-alanine	Willardiine	3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine	3-(uracil-1-yl)-L-alanine	InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1	C7H9N3O4	199.16418		chebi:83822		cas	21416-43-3;	;pdbechem	HWD;	;kegg	C03584;	;formula	C7H9N3O4;	;beilstein	20710;	;drugbank	DB04129;	;knapsack	C00001399
chebi:80787				Anabaseine		160.21570	AUBPMADJYNSPOA-UHFFFAOYSA-N	C1CCC(=NC1)c1cccnc1	C10H12N2	InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8H,1-2,5,7H2				cas	3471-05-4;	;pdbechem	AN4;	;kegg	C16906;	;formula	C10H12N2
chebi:53227				poly(ethylene)		polyethene	(C2H4)n	polythene	poly(ethene)	polyethylene	Polyethylene				cas	9002-88-4;	;beilstein	8190079	8538804;	;kegg	C19503;	;formula	(C2H4)n
chebi:68518				dTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose		InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O	C18H29N3O15P2	589.38150	YHXQWYBLXUELDA-HYPDDMKDSA-N	thymidine 5'-[3-(4-acetamido-4,6-dideoxy-alpha-D-galactopyranosyl) dihydrogen diphosphate]		chebi:61661		metacyc	TDP-FUC4NAC;	;formula	C18H29N3O15P2;	;pmid	17905981
chebi:129231				LSM-40782		440.495	C26H24N4O3	C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)C3=NC=CN=C3)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	GBNDAOCBOQNOMP-OYRHQHFDSA-N	InChI=1S/C26H24N4O3/c31-17-23-25(20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18)22-15-29(16-24(32)30(22)23)26(33)21-14-27-12-13-28-21/h1-14,22-23,25,31H,15-17H2/t22-,23-,25+/m1/s1				lincs	LSM-40782;	;formula	C26H24N4O3
chebi:65855				16,23-epoxy-5beta-cholestane triglycoside		[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])CC[C@@]2(C)[C@@]3([H])C[C@]3([H])O[C@@H](C=C(C)C)[C@H](O)[C@@H](C)[C@]23[H])C1	(3beta,5beta,16beta,22R,23S)-22-hydroxy-16,23-epoxycholest-24-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside	C45H74O17	InChI=1S/C45H74O17/c1-18(2)13-27-31(48)19(3)30-26(58-27)15-25-23-8-7-21-14-22(9-11-44(21,5)24(23)10-12-45(25,30)6)57-42-39(36(53)33(50)28(16-46)59-42)62-43-40(37(54)34(51)29(17-47)60-43)61-41-38(55)35(52)32(49)20(4)56-41/h13,19-43,46-55H,7-12,14-17H2,1-6H3/t19-,20-,21+,22-,23+,24-,25-,26-,27-,28+,29+,30-,31+,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-/m0/s1	AJNYRTVTKHEZMG-BYMWGYRGSA-N	887.05890		chebi:37407	chebi:37424		pmid	7586067;	;formula	C45H74O17;	;reaxys	8184507
chebi:117722				4-chloro-N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		582.154	InChI=1S/C28H40ClN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20-,21-,27-/m0/s1	C28H40ClN3O6S	WPSSTONNMATWEF-RFACUBCZSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-29171;	;formula	C28H40ClN3O6S
chebi:121618				2-[4-(4-nitrophenyl)-1-piperazinyl]-N-(2-pyridinyl)acetamide		C1CN(CCN1CC(=O)NC2=CC=CC=N2)C3=CC=C(C=C3)[N+](=O)[O-]	InChI=1S/C17H19N5O3/c23-17(19-16-3-1-2-8-18-16)13-20-9-11-21(12-10-20)14-4-6-15(7-5-14)22(24)25/h1-8H,9-13H2,(H,18,19,23)	341.365	JLUXAQQYENDYCX-UHFFFAOYSA-N	C17H19N5O3				lincs	LSM-33061;	;formula	C17H19N5O3
chebi:114074				(2R)-2-[(4R,5S)-8-(3-cyclopentylprop-1-ynyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		CCCN(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CCC3CCCC3)[C@H](C)CO)C	C26H40N2O4S	476.674	InChI=1S/C26H40N2O4S/c1-5-15-27(4)18-25-20(2)17-28(21(3)19-29)33(30,31)26-14-13-23(16-24(26)32-25)12-8-11-22-9-6-7-10-22/h13-14,16,20-22,25,29H,5-7,9-11,15,17-19H2,1-4H3/t20-,21-,25-/m1/s1	LJUASEIATGHWBE-DNRQZRRGSA-N		chebi:35618		lincs	LSM-25506;	;formula	C26H40N2O4S
chebi:112367				1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2-propyl-4-quinazolinyl)thio]ethanone		FIIBZXMENRGGGM-UHFFFAOYSA-N	377.504	InChI=1S/C22H23N3OS/c1-2-7-20-23-19-11-6-5-10-18(19)22(24-20)27-15-21(26)25-13-12-16-8-3-4-9-17(16)14-25/h3-6,8-11H,2,7,12-15H2,1H3	CCCC1=NC2=CC=CC=C2C(=N1)SCC(=O)N3CCC4=CC=CC=C4C3	C22H23N3OS				lincs	LSM-23779;	;formula	C22H23N3OS
chebi:24266				gluconic acid		C6H11O7		chebi:33752		drugbank	DB04304;	;formula	C6H11O7
chebi:90205				plitidepsin		InChI=1S/C57H87N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-34,36,39-44,46-47,49,66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34-,36+,39-,40-,41-,42+,43-,44-,46+,47-,49-/m0/s1	C57H87N7O15	UUSZLLQJYRSZIS-LXNNNBEUSA-N	Aplidine	plitidepsine	N1(C(=O)[C@]2(N(C([C@](NC([C@H](C([C@@](OC(C[C@@H]([C@H](NC([C@H]([C@H](OC([C@@]1(CC=3C=CC(=CC3)OC)[H])=O)C)NC([C@](N(C)C(=O)[C@]4(N(CCC4)C(=O)C(C)=O)[H])(CC(C)C)[H])=O)=O)[C@](CC)(C)[H])O)=O)(C(C)C)[H])=O)C)=O)([H])CC(C)C)=O)CCC2)[H])C	plitidepsina	plitidepsium	Aplidin	1-(2-oxopropanoyl)-L-prolyl-N-[(3S,6R,7S,10R,11S,15S,17S,20S,25aS)-10-[(2S)-butan-2-yl]-11-hydroxy-3-(4-methoxybenzyl)-2,6,17-trimethyl-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-15-(propan-2-yl)docosahydro-15H-pyrrolo[2,1-f][1,15,4,7,10,20]dioxatetraazacyclotricosin-7-yl]-N(2)-methyl-D-leucinamide	dehydrodidemnin B	1110.341	plitidepsin		chebi:90209		wikipedia	Plitidepsin;	;kegg	C16862;	;formula	C57H87N7O15;	;cas	137219-37-5;	;patent	WO1991004985;	;pmid	25681727	24287622	18941750	19687728	23697951	22336911	21747745	16278386	24473171	19513942	25768401;	;knapsack	C00044529
chebi:8805				Repaglinide		Repaglinide	452.587	FAEKWTJYAYMJKF-QHCPKHFHSA-N	C27H36N2O4	InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1	CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(O)=O				cas	135062-02-1;	;lincs	LSM-3863;	;kegg	D00594	C07670;	;formula	C27H36N2O4
chebi:59662				colistimethate		CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(O)(=O)=O)NC1=O)[C@@H](C)O	C57H107N16O28S5R	1639.90900		chebi:37793	chebi:25903	chebi:59062		drugbank	DB01111;	;pmid	16931410;	;formula	C57H107N16O28S5R
chebi:122444				2-[(2R,3R,6S)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide		FRHMAPNXHVZDAK-SUMDDJOVSA-N	InChI=1S/C21H21F2N3O4/c22-13-6-8-16(23)18(10-13)26-21(29)25-17-9-7-15(30-19(17)12-27)11-20(28)24-14-4-2-1-3-5-14/h1-10,15,17,19,27H,11-12H2,(H,24,28)(H2,25,26,29)/t15-,17-,19+/m1/s1	417.407	C1=CC=C(C=C1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	C21H21F2N3O4				lincs	LSM-33887;	;formula	C21H21F2N3O4
chebi:30195				alpha-aluminium hydroxide		Al(OH)3 (bayerite type)	alpha-Al(OH)3	aluminium hydroxide (bayerite type)	AlH3O3	bayerite		chebi:33130		gmelin	45324	76002;	;formula	AlH3O3
chebi:53335				(S)-3-hydroxy-3-methyl-2-oxopentanoic acid		146.14120	CC[C@](C)(O)C(=O)C(O)=O	YJVOWRAWFXRESP-LURJTMIESA-N	(S)-3-hydroxy-3-methyl-2-oxovaleric acid	C6H10O4	InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m0/s1	(3S)-3-hydroxy-3-methyl-2-oxopentanoic acid		chebi:28710		formula	C6H10O4
chebi:85246				(14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriacontapentaenoic acid		InChI=1S/C32H54O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(33)32(34)35/h6-7,9-10,12-13,15-16,18-19,31,33H,2-5,8,11,14,17,20-30H2,1H3,(H,34,35)/b7-6-,10-9-,13-12-,16-15-,19-18-	(14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriaconta-14,17,20,23,26-pentaenoic acid	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCC(O)C(O)=O	ZVSKGAPKGHLKJF-WMPRHZDHSA-N	486.76940	C32H54O3		chebi:26208	chebi:27283	chebi:10283		formula	C32H54O3
chebi:6390				laurenobiolide		290.35420	Laurenobiolide	[(4S,5E,9E)-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] acetate	CC(=O)O[C@H]1\\C=C(C)\\CC\\C=C(C)\\CC2OC(=O)C(=C)C12	InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h7-8,14-16H,3,5-6,9H2,1-2,4H3/b10-8+,11-7+/t14-,15?,16?/m0/s1	C17H22O4	ORJVLIMAQARNOU-LXNAOKSISA-N		chebi:73011		cas	35001-25-3;	;kegg	C09492;	;formula	C17H22O4;	;beilstein	7000904;	;reaxys	7000904;	;knapsack	C00003314;	;pmid	6476889
chebi:93190				4-(4-bromophenyl)-2-[4-(2H-tetrazol-5-yl)-1-piperidinyl]thiazole		InChI=1S/C15H15BrN6S/c16-12-3-1-10(2-4-12)13-9-23-15(17-13)22-7-5-11(6-8-22)14-18-20-21-19-14/h1-4,9,11H,5-8H2,(H,18,19,20,21)	C15H15BrN6S	C1CN(CCC1C2=NNN=N2)C3=NC(=CS3)C4=CC=C(C=C4)Br	WEDXCRBPCLDIAQ-UHFFFAOYSA-N	391.290		chebi:23665		lincs	LSM-3517;	;formula	C15H15BrN6S
chebi:108221				N-(2,4-difluorophenyl)-3-methoxybenzamide		WZBHDZAZWSMBDF-UHFFFAOYSA-N	COC1=CC=CC(=C1)C(=O)NC2=C(C=C(C=C2)F)F	263.240	InChI=1S/C14H11F2NO2/c1-19-11-4-2-3-9(7-11)14(18)17-13-6-5-10(15)8-12(13)16/h2-8H,1H3,(H,17,18)	C14H11F2NO2		chebi:22702		lincs	LSM-19598;	;formula	C14H11F2NO2
chebi:32730				tryptophanyl radical		203.21732	tryptophan radical	UMQXPTSGLUXAQK-UHFFFAOYSA-N	NC(Cc1c[n]c2ccccc12)C(O)=O	InChI=1S/C11H11N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,14,15)	trp(.)	tryptophan(.)	C11H11N2O2	3-(2-amino-2-carboxyethyl)-1H-indol-1-yl				pmid	23458492;	;formula	C11H11N2O2
chebi:17002		chebi:13983	chebi:3660	chebi:23205		cholesterol ester		a cholesterol ester	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC([*])=O)[C@H](C)CCCC(C)C	C28H45O2R	cholesterol esters	Cholesterol ester	413.65570		chebi:35915		kegg	C02530;	;formula	C28H45O2R
chebi:28026		chebi:26160	chebi:8260		plastoquinol-9		plastoquinol	plastoquinol-9	IJBLJLREWPLEPB-IQSNHBBHSA-N	2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzene-1,4-diol	751.21700	InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(O)c(C)c(C)c1O	(all-E)-2,3-dimethyl-5-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatricontanonaenyl)-1,4-benzenediol	C53H82O2	plastoquinol A		chebi:62192		cas	3819-09-8;	;kegg	C16695;	;reaxys	11124806;	;formula	C53H82O2
chebi:47913				S-hydrocarbyl-L-cysteine		S-hydrocarbyl-L-cysteines	S-hydrocarbyl-L-cysteine		chebi:47912	chebi:27532	chebi:83822		formula	
chebi:126098				[(3aS,4R,9bS)-8-[2-(3-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone		InChI=1S/C25H25FN2O2/c26-19-6-1-3-16(13-19)7-8-17-9-10-22-21(14-17)24-20(23(15-29)27-22)11-12-28(24)25(30)18-4-2-5-18/h1,3,6,9-10,13-14,18,20,23-24,27,29H,2,4-5,11-12,15H2/t20-,23-,24-/m0/s1	404.478	KGLZMHKBWIWKBY-OYDLWJJNSA-N	C25H25FN2O2	C1CC(C1)C(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C#CC5=CC(=CC=C5)F)N[C@H]3CO				lincs	LSM-37665;	;formula	C25H25FN2O2
chebi:91295				ricinoleate		297.454	(12R)-hydroxy-(9Z)-octadecenoate	[O-]C(CCCCCCC/C=C\\C[C@@H](CCCCCC)O)=O	InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/p-1/b12-9-/t17-/m1/s1	C18H33O3	WBHHMMIMDMUBKC-QJWNTBNXSA-M	(9Z,12R)-12-hydroxyoctadec-9-enoate	(9Z,12R)-12-hydroxyoctadecenoate		chebi:59835	chebi:57560	chebi:82680		pmid	9675028;	;formula	C18H33O3
chebi:18397		chebi:25965	chebi:8063	chebi:14782		2-phenylethylamine		beta-aminoethylbenzene	NCCc1ccccc1	benzeneethanamine	2-Phenylethylamine	beta-phenethylamine	121.17960	2-phenylethanamine	Phenylethylamine	C8H11N	BHHGXPLMPWCGHP-UHFFFAOYSA-N	Phenethylamine	beta-Phenylethylamine	InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2		chebi:18000	chebi:50048		wikipedia	2-phenylethylamine;	;pdbechem	PEA;	;kegg	C05332;	;formula	C8H11N;	;cas	64-04-0;	;ecmdb	ECMDB02654;	;reaxys	507488;	;beilstein	507488;	;hmdb	HMDB12275;	;knapsack	C00001426;	;gmelin	50120;	;drugbank	DB04325;	;pmid	21191624	20390105	23225177	7906896	23564683
chebi:99459				LSM-10838		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H](C4=CC=CC=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	583.718	C35H41N3O5	ZXKFKEACMTVYCV-MYWPCGIOSA-N	InChI=1S/C35H41N3O5/c1-23-19-38(24(2)21-39)34(40)32-31(28-17-11-12-18-29(28)37(32)4)27-16-10-9-15-26(27)22-43-30(23)20-36(3)35(41)33(42-5)25-13-7-6-8-14-25/h6-18,23-24,30,33,39H,19-22H2,1-5H3/t23-,24-,30-,33-/m0/s1		chebi:46867		lincs	LSM-10838;	;formula	C35H41N3O5
chebi:38796				pteroates				chebi:35757		formula	
chebi:18129		chebi:11037	chebi:18741	chebi:383		(S)-2-hydroxystearic acid		(S)-2-hydroxystearic acid	KIHBGTRZFAVZRV-KRWDZBQOSA-N	300.47664	(S)-2-Hydroxystearate	(2S)-2-hydroxyoctadecanoic acid	C18H36O3	CCCCCCCCCCCCCCCC[C@H](O)C(O)=O	InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1	(S)-2-hydroxystearate		chebi:19660		kegg	C03045;	;formula	C18H36O3;	;lipid_maps_instance	LMFA01050286
chebi:57721				3-amino-L-alanine zwitterion		(2S)-2,3-diaminopropanoate	(2S)-2-amino-3-ammoniopropanoate	N[C@@H](C[NH3+])C([O-])=O	InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1	C3H8N2O2	3-amino-L-alanine	104.10780	(2S)-2-amino-3-azaniumylpropanoate	PECYZEOJVXMISF-REOHCLBHSA-N				metacyc	L-23-DIAMINOPROPANOATE;	;formula	C3H8N2O2
chebi:98299				LSM-9678		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@@H](C)CO	594.724	HAVPCKYPPPKWEI-OWOAZTCBSA-N	InChI=1S/C31H38N4O6S/c1-19-15-35(20(2)17-36)31(37)29-28(25-13-9-10-14-26(25)34(29)6)24-12-8-7-11-23(24)18-40-27(19)16-33(5)42(38,39)30-21(3)32-41-22(30)4/h7-14,19-20,27,36H,15-18H2,1-6H3/t19-,20-,27+/m0/s1	C31H38N4O6S		chebi:46867		lincs	LSM-9678;	;formula	C31H38N4O6S
chebi:58296				4-methyl-5-(2-phosphonatooxyethyl)thiazole(2-)		4-methyl-5-(2-phosphonooxyethyl)-thiazole	4-methyl-5-(2-phosphonatooxyethyl)thiazole dianion	221.17100	2-(4-methyl-1,3-thiazol-5-yl)ethyl phosphate	OCYMERZCMYJQQO-UHFFFAOYSA-L	InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)/p-2	C6H8NO4PS	4-methyl-5-(2-phosphonatooxyethyl)thiazole	Cc1ncsc1CCOP([O-])([O-])=O				reaxys	4915737;	;formula	C6H8NO4PS
chebi:105079				2-(1,4,5,7-tetramethyl-6-pyrrolo[3,4-d]pyridazinyl)aniline		AYTUMDQLEWFJFP-UHFFFAOYSA-N	InChI=1S/C16H18N4/c1-9-15-11(3)20(14-8-6-5-7-13(14)17)12(4)16(15)10(2)19-18-9/h5-8H,17H2,1-4H3	C16H18N4	266.342	CC1=C2C(=NN=C(C2=C(N1C3=CC=CC=C3N)C)C)C				lincs	LSM-16442;	;formula	C16H18N4
chebi:9232				spinosyn D		C42H67NO10	InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1	(2S,3aR,5aS,5bS,9S,13S,14R,16aS,16bS)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-9-ethyl-4,14-dimethyl-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside	[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2C)O[C@H]1CC[C@@H]([C@@H](C)O1)N(C)C)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC	745.98210	Spinosyn D	A 83543D	RDECBWLKMPEKPM-PSCJHHPTSA-N	Spinosad factor D		chebi:39207	chebi:39210		wikipedia	Spinosad;	;beilstein	8181763;	;kegg	C11056;	;cba	360893;	;formula	C42H67NO10;	;cas	131929-63-0;	;patent	US2010298137	US2003087838	US2003026822	WO2006127322	US6727228	US2004048813	US7030095	EP1380209	EP1252820	US2004109883;	;pmid	9766471	22097790	12052185	17370806	11735521	19579019	15276725	22200799	21834600	11829646;	;reaxys	8181763
chebi:38433				3-chloro-trans,trans-muconic acid		C6H5ClO4	ICMVYBXQDUXEEE-XLFBNKDWSA-N	OC(=O)\\C=C\\C(Cl)=C\\C(O)=O	InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1+,4-3-	(2Z,4E)-3-chlorohexa-2,4-dienedioic acid	176.55420		chebi:38428		formula	C6H5ClO4
chebi:105663				2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid ethyl ester		C15H15N3O4S2	InChI=1S/C15H15N3O4S2/c1-2-22-14(21)10-7-4-3-5-9(7)24-13(10)16-6-8-11(19)17-15(23)18-12(8)20/h6,8H,2-5H2,1H3,(H2,17,18,19,20,23)	CCOC(=O)C1=C(SC2=C1CCC2)N=CC3C(=O)NC(=S)NC3=O	PPSLRDNSYWDYKX-UHFFFAOYSA-N	365.430				lincs	LSM-17026;	;formula	C15H15N3O4S2
chebi:120168				2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]-2-oxanyl]acetic acid methyl ester		COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)OC	C16H23NO7S	373.423	InChI=1S/C16H23NO7S/c1-22-11-3-6-13(7-4-11)25(20,21)17-14-8-5-12(9-16(19)23-2)24-15(14)10-18/h3-4,6-7,12,14-15,17-18H,5,8-10H2,1-2H3/t12-,14+,15+/m0/s1	PJOLWCYMJOXMFX-NWANDNLSSA-N				lincs	LSM-31611;	;formula	C16H23NO7S
chebi:96008				4-fluoro-N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		C26H29FN4O5S	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=NC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	InChI=1S/C26H29FN4O5S/c1-17-14-31(18(2)16-32)26(33)23-12-20(19-8-10-28-11-9-19)13-29-25(23)36-24(17)15-30(3)37(34,35)22-6-4-21(27)5-7-22/h4-13,17-18,24,32H,14-16H2,1-3H3/t17-,18-,24-/m0/s1	528.598	OLGOXCLKPVLFFW-XFAGBWLFSA-N				lincs	LSM-7387;	;formula	C26H29FN4O5S
chebi:120988				3-chloro-1-(2,4-dimethylphenyl)-4-(2-hydroxyethylamino)pyrrole-2,5-dione		InChI=1S/C14H15ClN2O3/c1-8-3-4-10(9(2)7-8)17-13(19)11(15)12(14(17)20)16-5-6-18/h3-4,7,16,18H,5-6H2,1-2H3	IWUGKOQICVHWPE-UHFFFAOYSA-N	294.734	CC1=CC(=C(C=C1)N2C(=O)C(=C(C2=O)Cl)NCCO)C	C14H15ClN2O3		chebi:23763		lincs	LSM-32431;	;formula	C14H15ClN2O3
chebi:86257				lead chromate		Chromate de plomb	[Pb++].[O-][Cr]([O-])(=O)=O	lead(2+) dioxido(dioxo)chromium	CrO4Pb	InChI=1S/Cr.4O.Pb/q;;;2*-1;+2	MOUPNEIJQCETIW-UHFFFAOYSA-N	Lead(II) chromate	Plumbous chromate	chrome yellow	323.20000				wikipedia	Lead(II)_chromate;	;cas	7758-97-6;	;pmid	26023056	25194320	25301536	23050489	23051631;	;formula	CrO4Pb;	;reaxys	14330587	23353608
chebi:128098				[(1S,2aS,8bS)-1-(hydroxymethyl)-2-(4-oxanylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(2-methoxyphenyl)methanone		AFQXRQVCBDZENT-AKFKNWHVSA-N	422.518	C25H30N2O4	COC1=CC=CC=C1C(=O)N2C[C@@H]3[C@@H]([C@H](N3CC4CCOCC4)CO)C5=CC=CC=C52	InChI=1S/C25H30N2O4/c1-30-23-9-5-3-7-19(23)25(29)27-15-21-24(18-6-2-4-8-20(18)27)22(16-28)26(21)14-17-10-12-31-13-11-17/h2-9,17,21-22,24,28H,10-16H2,1H3/t21-,22-,24+/m1/s1				lincs	LSM-39654;	;formula	C25H30N2O4
chebi:111381				1-(4-chlorophenyl)-5-[(1,2,5-trimethyl-3-pyrrolyl)methylidene]-1,3-diazinane-2,4,6-trione		C18H16ClN3O3	InChI=1S/C18H16ClN3O3/c1-10-8-12(11(2)21(10)3)9-15-16(23)20-18(25)22(17(15)24)14-6-4-13(19)5-7-14/h4-9H,1-3H3,(H,20,23,25)	357.792	CC1=CC(=C(N1C)C)C=C2C(=O)NC(=O)N(C2=O)C3=CC=C(C=C3)Cl	XZQPGSMFRVHRTM-UHFFFAOYSA-N				lincs	LSM-22837;	;formula	C18H16ClN3O3
chebi:113540				N-[2-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamic acid tert-butyl ester		CC(C)[C@@H](C=O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)OC(C)(C)C	InChI=1S/C17H31N3O5/c1-10(2)12(9-21)19-15(23)14(11(3)4)20-13(22)8-18-16(24)25-17(5,6)7/h9-12,14H,8H2,1-7H3,(H,18,24)(H,19,23)(H,20,22)/t12-,14+/m1/s1	XNZHJADQXXCSFV-OCCSQVGLSA-N	357.446	C17H31N3O5		chebi:16670		lincs	LSM-24957;	;formula	C17H31N3O5
chebi:125648				LSM-37209		IEYXVHQWLXJZAG-UHFFFAOYSA-N	InChI=1S/C13H16N6O8/c1-2-26-13(20)15-5-7-16(8-6-15)19(25)14-27-12-9-10(17(21)22)3-4-11(12)18(23)24/h3-4,9H,2,5-8H2,1H3	384.302	CCOC(=O)N1CCN(CC1)[N+](=NOC2=C(C=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])[O-]	C13H16N6O8		chebi:48683		lincs	LSM-37209;	;formula	C13H16N6O8
chebi:63459				shionone		D:A-friedo-18,19-secolup-19-en-3-one	InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1	[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)C[C@](C)(CCC=C(C)C)CC[C@]12C	HXPXUNQUXCHJLL-LZQQOHPBSA-N	shionone	(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-en-1-yl)hexadecahydrochrysen-2(1H)-one	C30H50O	426.71740		chebi:36130		cas	10376-48-4;	;kegg	C17966;	;pmid	21377465	14191440;	;formula	C30H50O
chebi:15562		chebi:10827	chebi:18510		D-threo-isocitrate(3-)		D-threo-isocitrate	InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4+/m0/s1	ODBLHEXUDAPZAU-ZAFYKAAXSA-K	O[C@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O	189.09970	C6H5O7	threo-Ds-isocitrate	(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate		chebi:16087		kegg	C00451;	;formula	C6H5O7
chebi:62124				beta-D-Galp-(1->4)-beta-D-GlcpNAc-OMe		CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O	C15H27NO11	397.37500	beta-D-Gal-(1->4)-beta-D-GlcNAc-OMe	Gal-beta1,4-GlcNAc-beta1-O-Me	PKPZITUQXLANSE-AEBMIEDASA-N	InChI=1S/C15H27NO11/c1-5(19)16-8-10(21)13(7(4-18)26-14(8)24-2)27-15-12(23)11(22)9(20)6(3-17)25-15/h6-15,17-18,20-23H,3-4H2,1-2H3,(H,16,19)/t6-,7-,8-,9+,10-,11+,12-,13-,14-,15+/m1/s1	methyl 2-(acetylamino)-2-deoxy-4-O-beta-D-galactopyranosyl-beta-D-glucopyranoside	methyl beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranoside	methyl 2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-beta-D-glucopyranoside				pmid	6083447;	;formula	C15H27NO11;	;reaxys	55221
chebi:106278				LSM-17639		InChI=1S/C31H36N4O5/c1-21-18-35(22(2)20-36)30(37)27-15-24(14-13-23-9-6-5-7-10-23)17-32-29(27)40-28(21)19-34(3)31(38)33-25-11-8-12-26(16-25)39-4/h5-17,21-22,28,36H,18-20H2,1-4H3,(H,33,38)/t21-,22-,28+/m1/s1	YCWRHWKUOUGHRQ-XJGOYTCSSA-N	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC)C=CC4=CC=CC=C4)[C@H](C)CO	C31H36N4O5	544.643				lincs	LSM-17639;	;formula	C31H36N4O5
chebi:43623				1,3-thiazole-2-carbaldehyde		ZGTFNNUASMWGTM-UHFFFAOYSA-N	[H]C(=O)c1nc([H])c([H])s1	113.13876	InChI=1S/C4H3NOS/c6-3-4-5-1-2-7-4/h1-3H	C4H3NOS	1,3-thiazole-2-carbaldehyde		chebi:33855		pdbechem	KTH;	;formula	C4H3NOS
chebi:104873				tetrahexadec-9-enoyl cardiolipin		1',3'-bis[1,2-bis(hexadec-9-enoyl)-sn-glycero-3-phospho]-sn-glycerol	CL(16:1/16:1/16:1/16:1)	(19R,31R)-22,25,28-trihydroxy-16,22,28,34-tetraoxo-17,21,23,27,29,33-hexaoxa-22lambda(5),28lambda(5)-diphosphanonatetraconta-7,42-diene-19,31-diyl dihexadec-9-enoate	UYSHBKYVDAZLKJ-GMUISZSCSA-N	C73H134O17P2	1345.785	InChI=1S/C73H134O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)83-63-68(89-72(77)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)65-87-91(79,80)85-61-67(74)62-86-92(81,82)88-66-69(90-73(78)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)64-84-71(76)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-32,67-69,74H,5-24,33-66H2,1-4H3,(H,79,80)(H,81,82)/t67?,68-,69-/m1/s1	cardiolipin (tetrahexadec-9-enoyl, n-C16:1)	1,1',2,2'-tetrahexadec-9-enoyl cardiolipin	O(P(OCC(COP(OC[C@@H](COC(CCCCCCCC=CCCCCCC)=O)OC(CCCCCCCC=CCCCCCC)=O)(O)=O)O)(O)=O)C[C@@H](COC(CCCCCCCC=CCCCCCC)=O)OC(CCCCCCCC=CCCCCCC)=O		chebi:28494		pmid	22817898;	;formula	C73H134O17P2
chebi:104922				LSM-16285		InChI=1S/C26H14N2O6/c29-15-5-1-3-13(11-15)27-23(31)17-7-9-19-22-20(10-8-18(21(17)22)24(27)32)26(34)28(25(19)33)14-4-2-6-16(30)12-14/h1-12,29-30H	SEMFLPWCOKACHM-UHFFFAOYSA-N	450.400	C26H14N2O6	C1=CC(=CC(=C1)O)N2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C(=O)N(C5=O)C6=CC(=CC=C6)O)C2=O				lincs	LSM-16285;	;formula	C26H14N2O6
chebi:93782				2-[(4-phenoxyphenyl)sulfonylmethyl]thiirane		C15H14O3S2	LSONWRHLFZYHIN-UHFFFAOYSA-N	306.403	C1C(S1)CS(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3	InChI=1S/C15H14O3S2/c16-20(17,11-14-10-19-14)15-8-6-13(7-9-15)18-12-4-2-1-3-5-12/h1-9,14H,10-11H2		chebi:35618		lincs	LSM-4293;	;formula	C15H14O3S2
chebi:59077				6-methylisoeugenol		InChI=1S/C11H14O2/c1-4-5-9-6-8(2)11(12)10(7-9)13-3/h4-7,12H,1-3H3	178.22770	2-methoxy-6-methyl-4-(prop-1-en-1-yl)phenol	COc1cc(C=CC)cc(C)c1O	C11H14O2	2-methoxy-6-methyl-4-(1-propen-1-yl)phenol	WNRFSDIWIBKOKJ-UHFFFAOYSA-N				pmid	9084914;	;formula	C11H14O2;	;reaxys	25496321
chebi:105586				4-[[4-(dimethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy]benzoic acid methyl ester		C17H21N5O4	NDYUJMGUQAHBAG-UHFFFAOYSA-N	InChI=1S/C17H21N5O4/c1-21(2)15-18-16(22-8-10-25-11-9-22)20-17(19-15)26-13-6-4-12(5-7-13)14(23)24-3/h4-7H,8-11H2,1-3H3	359.380	CN(C)C1=NC(=NC(=N1)N2CCOCC2)OC3=CC=C(C=C3)C(=O)OC		chebi:35618		lincs	LSM-16949;	;formula	C17H21N5O4
chebi:5415				glucoraphanin(1-)		C12H22NO10S3	GMMLNKINDDUDCF-BYNGITTOSA-M	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/CCCCS(C)=O	1-S-[(1Z)-5-(methylsulfinyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose	436.503	InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1		chebi:24279		beilstein	6754088;	;reaxys	6754088;	;formula	C12H22NO10S3
chebi:29532				Avermectin A2b aglycone		InChI=1S/C34H50O9/c1-18(2)29-22(6)27(35)16-33(43-29)15-25-14-24(42-33)12-11-20(4)28(36)19(3)9-8-10-23-17-40-31-30(39-7)21(5)13-26(32(37)41-25)34(23,31)38/h8-11,13,18-19,22,24-31,35-36,38H,12,14-17H2,1-7H3/b9-8+,20-11+,23-10+/t19-,22-,24+,25-,26-,27-,28-,29+,30+,31+,33-,34+/m0/s1	Avermectin A2b aglycone	COVVXXPWZYVADP-JVRRXQMPSA-N	CO[C@H]1[C@H]2OC\\C3=C/C=C/[C@H](C)[C@H](O)\\C(C)=C\\C[C@@H]4C[C@@H](C[C@]5(C[C@H](O)[C@H](C)[C@H](O5)C(C)C)O4)OC(=O)[C@H](C=C1C)[C@@]23O	C34H50O9	602.757				kegg	C11956;	;formula	C34H50O9
chebi:45496				11alpha-hydroxyprogesterone hemisuccinate		PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE	4-{[(11alpha)-3,20-dioxopregn-4-en-11-yl]oxy}-4-oxobutanoic acid	progesterone-11alpha-hemisuccinate	11alpha-hemisuccinylprogesterone	P4-11alpha-hemisuccinate	progesterone 11-hemisuccinate	P4-11alpha-HS	11alpha-hydroxyprogesterone succinate	430.53390	JBBNFGYRYNBDIH-DBGGZKJISA-N	InChI=1S/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/t17-,18+,19-,20+,23+,24-,25+/m0/s1	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O)OC(=O)CCC(O)=O	C25H34O6	11alpha-hydroxy-4-pregnene-3,20-dione-11-hemisuccinate		chebi:36244	chebi:36885	chebi:47909		pdbechem	SIH;	;formula	C25H34O6;	;cas	62624-72-0;	;drugbank	DB08547;	;pmid	3254631	2428138	8496956	1908822	18791859	725976	7057905;	;reaxys	5160438
chebi:38722				aurothiomalic acid		346.11265	aurothiomalate	1,2-dicarboxyethanethiolatogold(I)	gold(1+) 1,2-dicarboxyethanethiolate	(1,2-dicarboxyethylthio)gold	InChI=1S/C4H6O4S.Au/c5-3(6)1-2(9)4(7)8;/h2,9H,1H2,(H,5,6)(H,7,8);/q;+1/p-1	XJHSMFDIQHVMCY-UHFFFAOYSA-M	mercaptobutanedioic acid, monogold(1+) salt	C4H5AuO4S	OC(=O)CC(S[Au])C(O)=O	1,2-dicarboxyethylsulfanylgold		chebi:33576		beilstein	4030297;	;cas	4846-27-9;	;gmelin	1288314	1043252;	;formula	C4H5AuO4S
chebi:553473		chebi:3511	chebi:112105		ceftizoxime		[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O	Ceftizoxime	ceftizoxima	syn-7-(2-(2-Amino-4-thiazolyl)-2-methoxyiminoacetamido)-3-cephem-4-carboxylic acid	CEFTIZOXIME	NNULBSISHYWZJU-LLKWHZGFSA-N	383.40300	C13H13N5O5S2	7-[2-(2-Amino-thiazol-4-yl)-2-methoxyimino-acetylamino]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid	CEFIZOX	ceftizoximum	InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1	ceftizoxime	(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2,3-didehydropenam-2-carboxylic acid		chebi:23066		wikipedia	Ceftizoxime;	;beilstein	5777502;	;kegg	D07658	C06890;	;formula	C13H13N5O5S2;	;cas	68401-81-0;	;drugbank	DB01332;	;pmid	23394621	11452157	22726927	1384868	15716453	11711261;	;reaxys	5777502
chebi:64053				4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline dimaleate		CGS 12066B dimaleate	CGS 12066B	InChI=1S/C17H17F3N4.2C4H4O4/c1-22-7-9-23(10-8-22)16-15-3-2-6-24(15)14-5-4-12(17(18,19)20)11-13(14)21-16;2*5-3(6)1-2-4(7)8/h2-6,11H,7-10H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-	4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline di[(2Z)-but-2-enedioate]	566.48320	HTEVMLYDEWVIQE-SPIKMXEPSA-N	[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CN1CCN(CC1)c1nc2cc(ccc2n2cccc12)C(F)(F)F	C25H25F3N4O8				cas	109028-10-6;	;formula	C25H25F3N4O8
chebi:103038				1-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C27H39N5O4/c1-18(2)29-27(34)30-21-10-11-23-24(13-21)36-17-20(4)32(15-22-9-7-8-12-28-22)14-19(3)25(35-6)16-31(5)26(23)33/h7-13,18-20,25H,14-17H2,1-6H3,(H2,29,30,34)/t19-,20+,25+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3	C27H39N5O4	497.631	YDXYYDXTJISMJT-RNHFSVANSA-N		chebi:24995		lincs	LSM-14384;	;formula	C27H39N5O4
chebi:123210				N-[2-(2-imidazo[1,2-a]pyridinyl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide		C1COC2=C(O1)C=CC(=C2)S(=O)(=O)NCCC3=CN4C=CC=CC4=N3	C17H17N3O4S	SRWNHANMALZBDC-UHFFFAOYSA-N	359.401	InChI=1S/C17H17N3O4S/c21-25(22,14-4-5-15-16(11-14)24-10-9-23-15)18-7-6-13-12-20-8-2-1-3-17(20)19-13/h1-5,8,11-12,18H,6-7,9-10H2				lincs	LSM-34652;	;formula	C17H17N3O4S
chebi:37464				3,4-dihydrophenanthrene-3,4-diol		3,4-dihydrophenanthrene-3,4-diol	C14H12O2	phenanthrene-3,4-dihydrodiol	InChI=1S/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H	3,4-dihydromorphol	OC1C=Cc2ccc3ccccc3c2C1O	212.24388	3,4-dihydro-3,4-phenanthrenediol	FOTICWSJABVKPW-UHFFFAOYSA-N		chebi:23738		cas	20057-09-4;	;formula	C14H12O2
chebi:122974				2-[(1R,3R,4aR,9aS)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4)CO)CC(=O)O	VBPXJTQPFOPDPZ-ODZKNYGOSA-N	C21H22N2O6	InChI=1S/C21H22N2O6/c24-11-18-20-16(9-14(28-18)10-19(25)26)15-8-13(6-7-17(15)29-20)23-21(27)22-12-4-2-1-3-5-12/h1-8,14,16,18,20,24H,9-11H2,(H,25,26)(H2,22,23,27)/t14-,16-,18-,20+/m1/s1	398.410				lincs	LSM-34417;	;formula	C21H22N2O6
chebi:42455				N-benzoyl-L-phenylalanyl-4-[(5S)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]-L-phenylalaninamide		ZSFPNCCMRAHJSA-HJOGWXRNSA-N	C28H28N4O6S	N-benzoyl-L-phenylalanyl-4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]-L-phenylalaninamide	548.61128	[H]N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])c1c([H])c([H])c(c([H])c1[H])[C@]1([H])C([H])([H])C(=O)N([H])S1(=O)=O	InChI=1S/C28H28N4O6S/c29-26(34)22(15-19-11-13-20(14-12-19)24-17-25(33)32-39(24,37)38)30-28(36)23(16-18-7-3-1-4-8-18)31-27(35)21-9-5-2-6-10-21/h1-14,22-24H,15-17H2,(H2,29,34)(H,30,36)(H,31,35)(H,32,33)/t22-,23-,24-/m0/s1	N-(phenylcarbonyl)-L-phenylalanyl-4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]-L-phenylalaninamide		chebi:46761	chebi:90852		pdbechem	F20;	;formula	C28H28N4O6S
chebi:86996				(R)-fluoxetine hydrochloride		(3R)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine hydrochloride	(R)-(-)-fluoxetine hydrochloride	(R)-fluoxetine HCl	(-)-fluoxetine hydrochloride	Cl.CNCC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1	GIYXAJPCNFJEHY-PKLMIRHRSA-N	(-)-(R)-fluoxetine hydrochloride	(3R)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-aminium chloride	InChI=1S/C17H18F3NO.ClH/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;/h2-10,16,21H,11-12H2,1H3;1H/t16-;/m1./s1	C17H19ClF3NO	345.78700				cas	114247-09-5;	;formula	C17H19ClF3NO
chebi:62234				undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)-L-lysyl-D-alanyl-D-alanine(2-)		1930.28060	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(N)=O)C([O-])=O	MurNAc-L-Ala-D-isoglutaminyl-L-Lys-(N(6)-Gly)-D-Ala-D-Ala-diphospho-di-trans,octa-cis-undecaprenyl-GlcNAc	C96H158N10O26P2	VCKYTGCICDTHCU-OQUIGZRYSA-L	InChI=1S/C96H160N10O26P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-126-133(122,123)132-134(124,125)131-96-84(104-76(18)110)88(87(80(59-108)129-96)130-95-83(103-75(17)109)86(114)85(113)79(58-107)128-95)127-74(16)92(118)100-72(14)91(117)106-77(89(98)115)52-53-81(111)105-78(51-19-20-55-99-82(112)57-97)93(119)101-71(13)90(116)102-73(15)94(120)121/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-80,83-88,95-96,107-108,113-114H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,97H2,1-18H3,(H2,98,115)(H,99,112)(H,100,118)(H,101,119)(H,102,116)(H,103,109)(H,104,110)(H,105,111)(H,106,117)(H,120,121)(H,122,123)(H,124,125)/p-2/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78+,79-,80-,83-,84-,85-,86-,87-,88-,95+,96-/m1/s1				pmid	15228543;	;formula	C96H158N10O26P2
chebi:125272				(3S,3'S,4'R,6'S,8'R,8'aR)-8'-[1-azocanyl(oxo)methyl]-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione		C51H49N3O7	InChI=1S/C51H49N3O7/c1-59-39-24-19-34(20-25-39)17-18-35-21-28-42-41(33-35)51(50(58)52-42)43(48(56)53-29-11-3-2-4-12-30-53)45-49(57)61-46(37-15-9-6-10-16-37)44(36-13-7-5-8-14-36)54(45)47(51)38-22-26-40(27-23-38)60-32-31-55/h5-10,13-16,19-28,33,43-47,55H,2-4,11-12,29-32H2,1H3,(H,52,58)/t43-,44-,45-,46+,47+,51-/m1/s1	COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)NC(=O)[C@@]34[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N9CCCCCCC9	VACCNIRAJOIDQS-RVKOZMQOSA-N	815.953				lincs	LSM-36742;	;formula	C51H49N3O7
chebi:37052				(2S,3S)-3-hydroxy-2-methylbutanoic acid		InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4-/m0/s1	(2S,3S)-3-hydroxy-2-methylbutanoic acid	118.13110	VEXDRERIMPLZLU-IMJSIDKUSA-N	C[C@H](O)[C@H](C)C(O)=O	C5H10O3		chebi:37051		beilstein	2323118;	;formula	C5H10O3
chebi:50845		chebi:4713	chebi:42135		doxycycline		Supracyclin	doxycycline	doxycycline (anhydrous)	Jenacyclin	InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1	[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O	JBIWCJUYHHGXTC-AKNGSSGZSA-N	6alpha-deoxy-5-oxytetracycline	(4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLAMINO)-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE	5-hydroxy-alpha-6-deoxytetracycline	444.43464	C22H24N2O8	doxycyclinum	Doxycycline	Doxycyclin	Vibramycin	doxiciclina	(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide				wikipedia	Doxycycline;	;beilstein	3041790;	;pdbechem	DXT;	;kegg	C06973	D07876;	;formula	C22H24N2O8	444.43464;	;drugbank	DB00254;	;cas	564-25-0;	;patent	US3200149	US3019260;	;reaxys	3041790;	;knapsack	C00017127;	;pmid	1650428
chebi:70152				(3R,4R)-4,8-dihydroxy-3-((R)-2-hydroxypentyl)-6,7-dimethoxyisochroman-1-one		326.34170	C16H22O7	InChI=1S/C16H22O7/c1-4-5-8(17)6-10-13(18)9-7-11(21-2)15(22-3)14(19)12(9)16(20)23-10/h7-8,10,13,17-19H,4-6H2,1-3H3/t8-,10-,13-/m1/s1	YVVVQBLWJYKSII-ZDSQKVDBSA-N	CCC[C@@H](O)C[C@H]1OC(=O)c2c(O)c(OC)c(OC)cc2[C@H]1O		chebi:24676		pmid	21174408;	;formula	C16H22O7
chebi:88444				PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z))		Phosphatidylserine(22:6/18:1)	PSer(22:6w3/18:1w9)	PSer(22:6/18:1)	PS(22:6/18:1)	PSer(40:7)	InChI=1S/C46H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,25,27,31,33,42-43H,3-4,6,8-10,12,14-16,20,24,26,28-30,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,23-18-,27-25-,33-31-/t42-,43+/m1/s1	[H][C@](COP(OC[C@@](COC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])(=O)O)(C(O)=O)N	Phosphatidylserine(22:6w3/18:1w9)	Phosphatidylserine(22:6n3/18:1n9)	834.072	RLZWFRUSWOIHNV-ZPDXEMAHSA-N	(2S)-2-amino-3-({[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid	PS(22:6w3/18:1w9)	PS(22:6n3/18:1n9)	PSer(22:6n3/18:1n9)	C46H76NO10P	1-Docosahexaenoyl-2-oleoyl-sn-glycero-3-phosphoserine	Phosphatidylserine(40:7)	PS(40:7)		chebi:18303		hmdb	HMDB12445;	;pmid	20671299;	;formula	C46H76NO10P
chebi:2976				Bacterio-chlorophyll c		C45H51MgN4O4R3	721.183	Bacterio-chlorophyll d	Bacterio-chlorophyll e	CC(O)c1c(C)c2n3[Mg]n4c5=C(CC(=O)c5c([*])c4=CC4=N\\C(=C/c13)C([*])C4[*])C1=N\\C([C@@H](C)[C@@H]1CCC(=O)OC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C2\\[*]	Bacterio-chlorophyll c				kegg	C11244;	;formula	C45H51MgN4O4R3
chebi:78335				(S)-linalyl acetate		UWKAYLJWKGQEPM-GFCCVEGCSA-N	(+)-linalyl acetate	196.28600	(3S)-3,7-dimethylocta-1,6-dien-3-yl acetate	C12H20O2	CC(C)=CCC[C@](C)(OC(C)=O)C=C	InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m1/s1		chebi:78333		cas	51685-40-6;	;reaxys	1724498;	;formula	C12H20O2
chebi:130999				N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		605.791	DFAHTHVTMMOLJD-FPZRTEDSSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)CC4CC4	C30H47N5O6S	InChI=1S/C30H47N5O6S/c1-21-15-35(22(2)19-36)30(37)26-14-25(32-42(38,39)29-18-34(5)20-31-29)11-12-27(26)41-23(3)8-6-7-13-40-28(21)17-33(4)16-24-9-10-24/h11-12,14,18,20-24,28,32,36H,6-10,13,15-17,19H2,1-5H3/t21-,22+,23+,28-/m0/s1		chebi:24995		lincs	LSM-42547;	;formula	C30H47N5O6S
chebi:119512				(2S,3R)-8-(3-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(2-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C27H31FN4O3	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO	BCONNRULZQNARA-HHJKRLRDSA-N	InChI=1S/C27H31FN4O3/c1-18-14-32(19(2)17-33)27(34)24-12-21(20-7-6-8-22(28)11-20)13-30-26(24)35-25(18)16-31(3)15-23-9-4-5-10-29-23/h4-13,18-19,25,33H,14-17H2,1-3H3/t18-,19+,25-/m1/s1	478.559				lincs	LSM-30959;	;formula	C27H31FN4O3
chebi:35051				Zearalanone		C18H24O5	APJDQUGPCJRQRJ-LBPRGKRZSA-N	(S)-Zearalanone	320.381	C[C@H]1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1	Zearalanone	InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,20-21H,2-9H2,1H3/t12-/m0/s1		chebi:25106		cas	5975-78-0;	;kegg	C14754;	;formula	C18H24O5
chebi:109322				4-[(2-methoxy-1-naphthalenyl)methyl]thiomorpholine		C16H19NOS	COC1=C(C2=CC=CC=C2C=C1)CN3CCSCC3	CTANMUUMVKQBQS-UHFFFAOYSA-N	273.395	InChI=1S/C16H19NOS/c1-18-16-7-6-13-4-2-3-5-14(13)15(16)12-17-8-10-19-11-9-17/h2-7H,8-12H2,1H3				lincs	LSM-20720;	;formula	C16H19NOS
chebi:82193				Medinoterb acetate		C13H16N2O6	CC(=O)Oc1c(cc(c(C)c1C(C)(C)C)[N+]([O-])=O)[N+]([O-])=O	InChI=1S/C13H16N2O6/c1-7-9(14(17)18)6-10(15(19)20)12(21-8(2)16)11(7)13(3,4)5/h6H,1-5H3	GZJNBGYLANALSV-UHFFFAOYSA-N	296.27590		chebi:36054		cas	2487-01-6;	;kegg	C19068;	;formula	C13H16N2O6
chebi:86570				(5alpha)-cholestan-3beta-ol		dihydrocholesterol	QYIXCDOBOSTCEI-QCYZZNICSA-N	cholestanol	InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1	(5alpha)-cholestan-3beta-ol	(3beta,5alpha)-cholestan-3-ol	zymostanol	388.66940	C27H48O	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	5alpha-cholestanol		chebi:36836		cas	80-97-7;	;reaxys	2418594;	;formula	C27H48O
chebi:105266				N-[2-(cyclopentylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-(1-piperidinyl)-3-pyridinecarboxamide		COC1=CC=C(C=C1)N(CC(=O)NC2CCCC2)C(=O)C3=CN=C(C=C3)N4CCCCC4	436.548	InChI=1S/C25H32N4O3/c1-32-22-12-10-21(11-13-22)29(18-24(30)27-20-7-3-4-8-20)25(31)19-9-14-23(26-17-19)28-15-5-2-6-16-28/h9-14,17,20H,2-8,15-16,18H2,1H3,(H,27,30)	C25H32N4O3	QQZGHBPMYRFSPB-UHFFFAOYSA-N				lincs	LSM-16629;	;formula	C25H32N4O3
chebi:57405				prostaglandin H2(1-)		prostaglandin H2	YIBNHAJFJUQSRA-YNNPMVKQSA-M	(5Z,13E,15S)-9alpha,11alpha-epidioxy-15-hydroxyprosta-5,13-dienoate	351.45710	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1	(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoate	CCCCC[C@H](O)\\C=C\\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\\C=C/CCCC([O-])=O	C20H31O5	prostaglandin H2 anion		chebi:62933	chebi:59326		formula	C20H31O5
chebi:131854				(S)-fotemustine		315.691	InChI=1S/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14)/t8-/m0/s1	YAKWPXVTIGTRJH-QMMMGPOBSA-N	diethyl [(1S)-1-{[(2-chloroethyl)(nitroso)carbamoyl]amino}ethyl]phosphonate	C9H19ClN3O5P	C(N[C@@H](P(=O)(OCC)OCC)C)(N(N=O)CCCl)=O		chebi:131852		formula	C9H19ClN3O5P
chebi:97656				N-[(1S,3R,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C21H28N2O5/c1-23(2)20(26)10-14-9-16-15-8-13(22-19(25)7-12-3-4-12)5-6-17(15)28-21(16)18(11-24)27-14/h5-6,8,12,14,16,18,21,24H,3-4,7,9-11H2,1-2H3,(H,22,25)/t14-,16+,18+,21-/m1/s1	388.458	CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4	PPHZKQYZEIZDOF-NHAHXKBOSA-N	C21H28N2O5				lincs	LSM-9035;	;formula	C21H28N2O5
chebi:112867				4-[[3-methyl-1-phenyl-5-(1-pyrrolidinyl)-4-pyrazolyl]methylidene]-2-(4-propan-2-yloxyphenyl)-5-oxazolone		C27H28N4O3	CC1=NN(C(=C1C=C2C(=O)OC(=N2)C3=CC=C(C=C3)OC(C)C)N4CCCC4)C5=CC=CC=C5	AECDMGQTJIORMB-UHFFFAOYSA-N	456.537	InChI=1S/C27H28N4O3/c1-18(2)33-22-13-11-20(12-14-22)25-28-24(27(32)34-25)17-23-19(3)29-31(21-9-5-4-6-10-21)26(23)30-15-7-8-16-30/h4-6,9-14,17-18H,7-8,15-16H2,1-3H3				lincs	LSM-24277;	;formula	C27H28N4O3
chebi:125706				[(3aR,4S,9bR)-8-(2-fluorophenyl)-5-methyl-1-[(4-methyl-4H-imidazol-2-yl)sulfonyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		CC1C=NC(=N1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CC=CC=C5F)N([C@@H]3CO)C	C23H25FN4O3S	456.535	XWWQXQSAOXPZDK-RPNVBXTISA-N	InChI=1S/C23H25FN4O3S/c1-14-12-25-23(26-14)32(30,31)28-10-9-17-21(13-29)27(2)20-8-7-15(11-18(20)22(17)28)16-5-3-4-6-19(16)24/h3-8,11-12,14,17,21-22,29H,9-10,13H2,1-2H3/t14?,17-,21-,22-/m1/s1				lincs	LSM-37275;	;formula	C23H25FN4O3S
chebi:18240		chebi:11999	chebi:1852		4-hydroxy-L-proline		131.12990	L-Hydroxyproline	cis-4-Hydroxy-L-Proline	4-Hydroxy-L-proline	C5H9NO3	hydroxy-L-proline	(2S)-4-hydroxypyrrolidine-2-carboxylic acid	InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1	4-hydroxy-L-proline	PMMYEEVYMWASQN-BKLSDQPFSA-N	OC1CN[C@@H](C1)C(O)=O		chebi:20392	chebi:83822		wikipedia	4-hydroxy-L-proline;	;kegg	C01015;	;hmdb	HMDB06055;	;formula	C5H9NO3;	;cas	51-35-4;	;reaxys	81441;	;knapsack	C00001370
chebi:73521				Glu-Lys		EK	C11H21N3O5	InChI=1S/C11H21N3O5/c12-6-2-1-3-8(11(18)19)14-10(17)7(13)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1	L-alpha-glutamyl-L-lysine	275.30150	BBBXWRGITSUJPB-YUMQZZPRSA-N	E-K	NCCCC[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O	L-Glu-L-Lys		chebi:46761		hmdb	HMDB28824;	;reaxys	2470443;	;formula	C11H21N3O5
chebi:117561				2-[(1R,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		417.499	C22H31N3O5	POXOUGQYINQDTJ-MDDDDHJVSA-N	InChI=1S/C22H31N3O5/c1-25(2)11-21(28)24-14-5-6-18-16(7-14)17-8-15(29-19(12-26)22(17)30-18)9-20(27)23-10-13-3-4-13/h5-7,13,15,17,19,22,26H,3-4,8-12H2,1-2H3,(H,23,27)(H,24,28)/t15-,17+,19-,22-/m1/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4CC4		chebi:22475		lincs	LSM-29010;	;formula	C22H31N3O5
chebi:115595				5-(3,4-dimethoxyphenyl)-2H-tetrazole		InChI=1S/C9H10N4O2/c1-14-7-4-3-6(5-8(7)15-2)9-10-12-13-11-9/h3-5H,1-2H3,(H,10,11,12,13)	COC1=C(C=C(C=C1)C2=NNN=N2)OC	WMRZMZRQOCOXLD-UHFFFAOYSA-N	C9H10N4O2	206.202				lincs	LSM-27052;	;formula	C9H10N4O2
chebi:36620				quinolizine		C9H9N	quinolizine				formula	C9H9N
chebi:60033				lipid II(3-)		beta-D-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-diphospho-di-trans,octa-cis-undecaprenol	undecaprenyldiphosphonato-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine(3-)	InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/p-3/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1	N-[(4R)-4-({N-[(2R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-(hydroxymethyl)-2-({[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}oxy)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]-L-alanyl}amino)-4-carboxylatobutanoyl]-6-azaniumyl-L-norleucyl-N-[(1R)-1-carboxylatoethyl]-D-alaninamide	1873.20610	ULXTYUPMJXVUHQ-OVTFQNCVSA-K	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C([O-])=O)C([O-])=O	C94H153N8O26P2				formula	C94H153N8O26P2
chebi:115166				1-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		CIVNAWRIQAGZDO-HOOSLVGPSA-N	InChI=1S/C26H34N4O5/c1-17-14-30(19(3)31)18(2)16-35-23-12-11-21(28-26(33)27-20-9-7-6-8-10-20)13-22(23)25(32)29(4)15-24(17)34-5/h6-13,17-18,24H,14-16H2,1-5H3,(H2,27,28,33)/t17-,18+,24+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C	482.573	C26H34N4O5		chebi:24995		lincs	LSM-26626;	;formula	C26H34N4O5
chebi:125967				1-[(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(2-pyridinyl)ethanone		InChI=1S/C28H35N3O2/c1-21(2)8-7-9-22-11-13-23(14-12-22)28-25-19-30(16-5-6-17-31(25)26(28)20-32)27(33)18-24-10-3-4-15-29-24/h3-4,10-15,21,25-26,28,32H,5-6,8,16-20H2,1-2H3/t25-,26+,28-/m0/s1	445.597	C28H35N3O2	CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CC=CC=N4	XSUKZVLFZXUSSS-REUBFRLUSA-N				lincs	LSM-37534;	;formula	C28H35N3O2
chebi:87623				methanediimine		N=C=N	CH2N2	Carbodiimide	InChI=1S/CH2N2/c2-1-3/h2-3H	42.040	VPKDCDLSJZCGKE-UHFFFAOYSA-N	methanediimine		chebi:53091		cas	151-51-9;	;reaxys	1900389;	;formula	CH2N2
chebi:79655				17beta-Hydroxy-2alpha-(hydroxymethyl)-17-methyl-5alpha-androstan-3-one		C21H34O3	GGRVPLDBVRRQSR-NWIHUDFTSA-N	InChI=1S/C21H34O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h13-17,22,24H,4-12H2,1-3H3/t13-,14-,15+,16-,17-,19-,20-,21-/m0/s1	334.49290	C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](CO)C[C@]4(C)[C@H]3CC[C@]12C				cas	20592-44-3;	;kegg	C15137;	;formula	C21H34O3
chebi:30899				naphthalene-2,7-disulfonate(2-)		286.28304	C10H6O6S2	InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16)/p-2	naphthalene-2,7-disulfonate	2,7-naphthalenedisulfonate	VILFVXYKHXVYAB-UHFFFAOYSA-L	[O-]S(=O)(=O)c1ccc2ccc(cc2c1)S([O-])(=O)=O		chebi:25470		beilstein	3625326;	;gmelin	334564;	;formula	C10H6O6S2
chebi:129899				LSM-41450		416.513	C26H28N2O3	InChI=1S/C26H28N2O3/c29-17-23-26(21-12-10-19(11-13-21)7-6-18-4-2-1-3-5-18)22-15-27(16-25(31)28(22)23)24(30)14-20-8-9-20/h1-7,10-13,20,22-23,26,29H,8-9,14-17H2/t22-,23+,26+/m0/s1	C1CC1CC(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	TULNDZSSKZKGPL-PPJWLVRDSA-N				lincs	LSM-41450;	;formula	C26H28N2O3
chebi:15821		chebi:11808	chebi:20038	chebi:11804	chebi:1519		5-hydroxy-6-methylpyridine-3-carboxylic acid		3-Hydroxy-2-methylpyridine-5-carboxylate	Cc1ncc(cc1O)C(O)=O	NYEFWJFPBFRRKU-UHFFFAOYSA-N	5-hydroxy-6-methylnicotinic acid	153.13542	5-hydroxy-6-methylpyridine-3-carboxylic acid	InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)	C7H7NO3				pdbechem	3HM;	;kegg	C01270;	;formula	C7H7NO3
chebi:44419		chebi:38347	chebi:44415		2-nitrophenyl beta-D-fucoside		2-nitrophenyl 6-deoxy-beta-D-galactopyranoside	ONPF	285.25004	C[C@H]1O[C@@H](Oc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O	C12H15NO7	InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12+/m1/s1	SWRPIVXPHLYETN-BVWHHUJWSA-N		chebi:28419		cas	1154-94-5;	;drugbank	DB08297;	;formula	285.25004	C12H15NO7
chebi:51048				(R,R)-diepoxybutane		C4H6O2	(2R,2'R)-2,2'-bioxirane	InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4-/m1/s1	86.08924	C1O[C@H]1[C@H]1CO1	ZFIVKAOQEXOYFY-QWWZWVQMSA-N		chebi:51049		beilstein	4349390;	;formula	C4H6O2
chebi:89084				PC(20:2(11Z,14Z)/18:3(6Z,9Z,12Z))		Phosphatidylcholine(38:5)	Phosphatidylcholine(20:2/18:3)	GPCho(20:2n6/18:3n6)	GPCho(20:2w6/18:3w6)	Lecithin	1-Eicosadienoyl-2-gamma-linolenoyl-sn-glycero-3-phosphocholine	PC(20:2/18:3)	Phosphatidylcholine(20:2w6/18:3w6)	WTLVSDIWQGLEAN-MFMUPFOOSA-N	PC aa C38:5	(2-{[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(20:2n6/18:3n6)	GPCho(38:5)	PC(38:5)	C46H82NO8P	1-Eicosadienoyl-2-g-linolenoyl-sn-glycero-3-phosphocholine	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h14-17,20-22,24,29,31,44H,6-13,18-19,23,25-28,30,32-43H2,1-5H3/b16-14-,17-15-,22-20-,24-21-,31-29-/t44-/m1/s1	PC(20:2n6/18:3n6)	808.121	PC(20:2w6/18:3w6)	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(20:2/18:3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08337;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO8P;	;pmid	24023812
chebi:91528				LSM-1315		C26H21N3O4	439.464	InChI=1S/C26H21N3O4/c1-2-32-21(31)14-20(30)29-25-24-22(17-9-4-3-5-10-17)23-18-11-7-6-8-16(18)12-13-19(23)33-26(24)28-15-27-25/h3-13,15,22H,2,14H2,1H3,(H,27,28,29,30)	CCOC(=O)CC(=O)NC1=C2C(C3=C(C=CC4=CC=CC=C43)OC2=NC=N1)C5=CC=CC=C5	FWBDHQIVHNXWEU-UHFFFAOYSA-N				lincs	LSM-1315;	;formula	C26H21N3O4
chebi:50867				ciprofibrate		289.15386	CC(C)(Oc1ccc(cc1)C1CC1(Cl)Cl)C(O)=O	2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoic acid	ciprofibratum	ciprofibrato	C13H14Cl2O3	KPSRODZRAIWAKH-UHFFFAOYSA-N	InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)	ciprofibrate		chebi:25384		wikipedia	Ciprofibrate;	;cas	52214-84-3;	;lincs	LSM-1600;	;kegg	D03521;	;formula	C13H14Cl2O3;	;beilstein	1984981;	;patent	US3948973	DE2343606;	;reaxys	1984981
chebi:100380				LSM-11755		YDHXSWOLXDIZHC-HUDOHWAWSA-N	C25H35N3O6	C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21-,22+,23-/m0/s1	473.563		chebi:24995		lincs	LSM-11755;	;formula	C25H35N3O6
chebi:38439		chebi:12454	chebi:57960	chebi:38438		N-acetyl-D-glucosaminate		236.19930	2-acetamido-2-deoxy-D-gluconate	InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/p-1/t4-,5-,6-,7-/m1/s1	N-acetyl-D-glucosaminate	N-Acetyl-D-glucosaminate	CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O	C8H14NO7	LZKNVSNNPRQZJB-DBRKOABJSA-M		chebi:63551	chebi:35757		kegg	C01133;	;formula	236.19930	C8H14NO7
chebi:102336				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-phenyl-1-triazolyl)ethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide		C1C[C@H]([C@H](O[C@H]1CCN2C=C(N=N2)C3=CC=CC=C3)CO)NC(=O)CC4=CC=CC=N4	421.493	C23H27N5O3	InChI=1S/C23H27N5O3/c29-16-22-20(25-23(30)14-18-8-4-5-12-24-18)10-9-19(31-22)11-13-28-15-21(26-27-28)17-6-2-1-3-7-17/h1-8,12,15,19-20,22,29H,9-11,13-14,16H2,(H,25,30)/t19-,20-,22-/m1/s1	HKZRXKNGDCOEMV-KCZVDYSFSA-N				lincs	LSM-13688;	;formula	C23H27N5O3
chebi:65995				(2E,6Z)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione		456.61420	HBKSTRSDLUAESY-PKVUCGNLSA-N	C28H40O5	(2E,6Z)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione	InChI=1S/C28H40O5/c1-18(2)13-26(30)28(32)21(5)10-8-9-19(3)14-24(29)15-20(4)11-12-23-17-25(33-7)16-22(6)27(23)31/h11,13-14,16-17,21,26,30-31H,8-10,12,15H2,1-7H3/b19-14-,20-11+	COc1cc(C)c(O)c(C\\C=C(/C)CC(=O)\\C=C(\\C)CCCC(C)C(=O)C(O)C=C(C)C)c1		chebi:35618	chebi:35681	chebi:51689		pmid	18529079;	;formula	C28H40O5
chebi:53542				nickel chloride hexahydrate		nickel chloride--water (1/6)	Nickel(II) chloride, hexahydrate	O.O.O.O.O.O.[Cl-].[Cl-].[Ni++]	237.69100	InChI=1S/2ClH.Ni.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2	LAIZPRYFQUWUBN-UHFFFAOYSA-L	Cl2H12NiO6	Nickel chloride hexahydrate	nickel(II) chloride hexahydrate	Nickel dichloride hexahydrate				cas	7791-20-0;	;gmelin	10512;	;pmid	22234432	11739495	15191398	22975724	23821107	14734778;	;formula	Cl2H12NiO6;	;reaxys	16506017
chebi:25633				octadecatrienoic acid		C18H30O2	C18:3	18:3	octadecatrienoic acid	Octadecatriensaeure		chebi:15904	chebi:59202	chebi:73155		formula	C18H30O2
chebi:127939				4-(dimethylamino)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		592.694	InChI=1S/C31H43F3N4O4/c1-21-17-38(22(2)20-39)30(41)16-24-15-26(35-29(40)7-6-14-36(3)4)12-13-27(24)42-28(21)19-37(5)18-23-8-10-25(11-9-23)31(32,33)34/h8-13,15,21-22,28,39H,6-7,14,16-20H2,1-5H3,(H,35,40)/t21-,22+,28+/m0/s1	C31H43F3N4O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	BJJGXPXCVKSWPC-PFPZSTESSA-N				lincs	LSM-39495;	;formula	C31H43F3N4O4
chebi:103814				(2R,3S)-8-(2-fluorophenyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@H]1CN(C)CC4=CC(=CC=C4)F)[C@@H](C)CO	C28H31F2N3O3	495.562	InChI=1S/C28H31F2N3O3/c1-18-14-33(19(2)17-34)28(35)24-12-21(23-9-4-5-10-25(23)30)13-31-27(24)36-26(18)16-32(3)15-20-7-6-8-22(29)11-20/h4-13,18-19,26,34H,14-17H2,1-3H3/t18-,19-,26-/m0/s1	NAZKFJIDOIPBCY-DGUDUIIESA-N				lincs	LSM-15158;	;formula	C28H31F2N3O3
chebi:113245				N-(3,4-dimethoxyphenyl)-6-phenyl-4-thieno[2,3-d]pyrimidinamine		XUXTVLKGKGXAFS-UHFFFAOYSA-N	InChI=1S/C20H17N3O2S/c1-24-16-9-8-14(10-17(16)25-2)23-19-15-11-18(13-6-4-3-5-7-13)26-20(15)22-12-21-19/h3-12H,1-2H3,(H,21,22,23)	C20H17N3O2S	COC1=C(C=C(C=C1)NC2=C3C=C(SC3=NC=N2)C4=CC=CC=C4)OC	363.435		chebi:51681		lincs	LSM-24656;	;formula	C20H17N3O2S
chebi:47764				1,2-distearoylphosphatidylethanolamine		InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)	748.06548	octadecanoic acid, 1-((((2-aminoethoxy)hydroxyphosphinyl)oxy)methyl)-1,2-ethanediyl ester	3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propane-1,2-diyl dioctadecanoate	1,2-dioctadecanoyl-sn-glycero-3-phosphoethanolamine	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC	DSPE	1,2-distearoylphosphatidylethanolamine	LVNGJLRDBYCPGB-UHFFFAOYSA-N	3-({[(2-aminoethyl)oxy](hydroxy)phosphoryl}oxy)propane-1,2-diyl dioctadecanoate	1-((((2-aminoethoxy)hydroxyphosphinyl)oxy)methyl)-1,2-ethanediyl octadecanoate	C41H82NO8P		chebi:16038		beilstein	1811185	1730642;	;cas	4537-76-2;	;reaxys	1730642;	;formula	C41H82NO8P;	;lipid_maps_instance	LMGP02010025
chebi:112115				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C25H35N3O5S/c1-18-14-28(15-20-9-7-6-8-10-20)19(2)17-33-23-13-21(26-34(5,30)31)11-12-22(23)25(29)27(3)16-24(18)32-4/h6-13,18-19,24,26H,14-17H2,1-5H3/t18-,19+,24+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3	489.630	C25H35N3O5S	BSRUCCSBFZPCQT-XLNZFTOWSA-N		chebi:24995		lincs	LSM-23527;	;formula	C25H35N3O5S
chebi:19356				2,4-dihydroxyhept-trans-2-enedioate		2,4-dihydroxy-hept-trans-2-ene-1,7-dioate		chebi:24521		um-bbd_compid	c0310
chebi:77848				3-(3,4-dihydroxypyridinium-1-yl)-L-alanine zwitterion		3-(3,4-dihydroxypyridin-1-yl)-L-alanine	C8H10N2O4	[NH3+][C@@H](C[n+]1ccc(O)c([O-])c1)C([O-])=O	198.17600	(2S)-2-azaniumyl-3-(4-hydroxy-3-oxidopyridinium-1-yl)propanoate	PWDJFVLCTVHYOX-YFKPBYRVSA-N	InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5H,3,9H2,(H2,12,13,14)/t5-/m0/s1		chebi:76042		formula	C8H10N2O4
chebi:95163				LSM-6437		CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1	InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3	364.778	WYZWZEOGROVVHK-UHFFFAOYSA-N	C18H17ClO6		chebi:24676		lincs	LSM-6437;	;formula	C18H17ClO6
chebi:71339				novobiocin(1-)		InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/p-1/t23-,25+,26-,29-/m1/s1	YJQPYGGHQPGBLI-KGSXXDOSSA-M	C31H35N2O11	novobiocin	611.61640	novobiocin anion	CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C				pmid	20212112;	;formula	C31H35N2O11
chebi:106927				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		InChI=1S/C36H48N4O5/c1-26-22-40(27(2)25-41)36(43)32-21-31(38-35(42)20-29-11-6-5-7-12-29)13-14-33(32)45-28(3)10-8-9-19-44-34(26)24-39(4)23-30-15-17-37-18-16-30/h5-7,11-18,21,26-28,34,41H,8-10,19-20,22-25H2,1-4H3,(H,38,42)/t26-,27-,28-,34-/m0/s1	C36H48N4O5	616.791	NYAGJJIVOVZRJD-NWWIOOOSSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-18281;	;formula	C36H48N4O5
chebi:113337				(8S,9S)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		ATOJIXFYNQCGDG-MZLICYQSSA-N	InChI=1S/C26H39N5O5/c1-19-13-31(20(2)17-32)25(33)9-5-10-30-15-22(27-28-30)18-36-24(19)16-29(3)14-21-7-4-8-23-26(21)35-12-6-11-34-23/h4,7-8,15,19-20,24,32H,5-6,9-14,16-18H2,1-3H3/t19-,20-,24+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)N=N2)[C@@H](C)CO	501.619	C26H39N5O5		chebi:24995		lincs	LSM-24748;	;formula	C26H39N5O5
chebi:133697				4-amino-4-dedimethylamino-anhydrotetracycline zwitterion		4-amino-4-dedimethylamino-anhydrotetracycline	INUFQOJZVFLXMQ-OWYOPICZSA-N	[C@@]12([C@](C(C3=C(C=4C(=CC=CC4C(=C3C1)C)O)O)=O)(C(C(C(N)=O)=C([C@H]2[NH3+])[O-])=O)O)[H]	398.367	InChI=1S/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-25,29H,5,21H2,1H3,(H2,22,28)/t9-,14-,20-/m0/s1	C20H18N2O7				metacyc	CPD-19270;	;formula	C20H18N2O7
chebi:129054				1-cyclopentyl-3-[[(2R,3R,4S)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]urea		MIGUDSVICNUUNS-IPMKNSEASA-N	InChI=1S/C21H29N3O3/c25-13-18-19(14-6-2-1-3-7-14)17(24(18)20(26)15-10-11-15)12-22-21(27)23-16-8-4-5-9-16/h1-3,6-7,15-19,25H,4-5,8-13H2,(H2,22,23,27)/t17-,18+,19+/m0/s1	C1CCC(C1)NC(=O)NC[C@H]2[C@H]([C@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4	371.474	C21H29N3O3				lincs	LSM-40606;	;formula	C21H29N3O3
chebi:114952				1-(2-furanyl)-2-(1H-1,2,4-triazol-5-ylthio)ethanone		InChI=1S/C8H7N3O2S/c12-6(7-2-1-3-13-7)4-14-8-9-5-10-11-8/h1-3,5H,4H2,(H,9,10,11)	UHYCGEMACRGOGH-UHFFFAOYSA-N	C1=COC(=C1)C(=O)CSC2=NC=NN2	C8H7N3O2S	209.226		chebi:35683		lincs	LSM-26415;	;formula	C8H7N3O2S
chebi:33224				chromane		chromane	Chroman	InChI=1S/C9H10O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6H,3,5,7H2	VZWXIQHBIQLMPN-UHFFFAOYSA-N	C1COc2ccccc2C1	3,4-dihydro-2H-chromene	3,4-dihydrobenzo[b]pyran	3,4-dihydro-2H-1-benzopyran	C9H10O	134.17510				beilstein	116150;	;cas	493-08-3;	;gmelin	122981;	;formula	C9H10O;	;reaxys	116150
chebi:125915				cyclobutyl-[(2S,3S)-2-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone		C1CC(C1)C(=O)N2CC3(C2)[C@H]([C@H](N3C(=O)C4=CC=CC=N4)CO)C5=CC=CC=C5	InChI=1S/C23H25N3O3/c27-13-19-20(16-7-2-1-3-8-16)23(14-25(15-23)21(28)17-9-6-10-17)26(19)22(29)18-11-4-5-12-24-18/h1-5,7-8,11-12,17,19-20,27H,6,9-10,13-15H2/t19-,20+/m1/s1	BMHXABSJKWWWIL-UXHICEINSA-N	391.464	C23H25N3O3				lincs	LSM-37482;	;formula	C23H25N3O3
chebi:73904				Gly-Gly-Leu		GGL	Gly-Gly-L-Leu	C10H19N3O4	glycylglycyl-L-leucine	InChI=1S/C10H19N3O4/c1-6(2)3-7(10(16)17)13-9(15)5-12-8(14)4-11/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t7-/m0/s1	glycylglycylleucine	XPJBQTCXPJNIFE-ZETCQYMHSA-N	CC(C)C[C@H](NC(=O)CNC(=O)CN)C(O)=O	245.27560		chebi:47923		reaxys	1729173;	;formula	C10H19N3O4
chebi:37715				L-fructopyranose		L-fructopyranose	180.15588	OCC1(O)OC[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1	C6H12O6	LKDRXBCSQODPBY-NSHGFSBMSA-N		chebi:28614	chebi:28120		beilstein	6053432;	;formula	C6H12O6
chebi:17400		chebi:15016	chebi:26522	chebi:8780		raucaffricine		[H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N=C35)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\\C2=C\\C	OSJPGOJPRNTSHP-ICYIRATMSA-N	(16S,17R,19E)-21alpha-(beta-D-glucopyranosyloxy)-1,2-didehydro-2,7-dihydro-7beta,17-cyclosarpagan-17-yl acetate	512.55166	InChI=1S/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19?,20+,21-,22+,24+,25+,26-,27+/m0/s1	Raucaffricine	raucaffricine	C27H32N2O8		chebi:22798		cas	31282-07-2;	;kegg	C02074;	;knapsack	C00024300	C00024346;	;formula	C27H32N2O8
chebi:108446				3-(4-chlorophenyl)-1-methyl-N-[3-(1-pyrrolidinyl)propyl]-5-thieno[2,3-c]pyrazolecarboxamide		402.943	CN1C2=C(C=C(S2)C(=O)NCCCN3CCCC3)C(=N1)C4=CC=C(C=C4)Cl	C20H23ClN4OS	GIUZJWUZXLOLKB-UHFFFAOYSA-N	InChI=1S/C20H23ClN4OS/c1-24-20-16(18(23-24)14-5-7-15(21)8-6-14)13-17(27-20)19(26)22-9-4-12-25-10-2-3-11-25/h5-8,13H,2-4,9-12H2,1H3,(H,22,26)				lincs	LSM-19822;	;formula	C20H23ClN4OS
chebi:133732				1-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion		LPE(18:2(9Z,12Z)/0:0)	InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1	1-linoleoyl-GPE (18:2)	477.573	GPE(18:2)	O(C(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)C[C@H](COP(OCC[NH3+])(=O)[O-])O	lysophosphatidylethanolamine zwitterion (18:2)	DBHKHNGBVGWQJE-USWSLJGRSA-N	GPE(18:2/0:0)	PE(18:2(9Z,12Z))	C23H44NO7P	LPE(18:2)	LPE(18:2(9Z,12Z))	lysophosphatidylethanolamine zwitterion (18:2(9Z,12Z)/0:0)	lysophosphatidylethanolamine zwitterion (18:2(9Z,12Z))	PE(18:2(9Z,12Z)/0:0)	PE(18:2)	1-linoleoyl-GPE		chebi:64381	chebi:72389		formula	C23H44NO7P
chebi:69010				3-hydroxy-24,25,26,27-tetranortirucall-7-ene-23(21)-lactone		3alpha-hydroxy-24,25,26,27-tetranortirucall-7-ene-23(21)-lactone	InChI=1S/C26H40O3/c1-23(2)20-7-6-19-18(24(20,3)11-10-21(23)27)9-13-25(4)17(8-12-26(19,25)5)16-14-22(28)29-15-16/h6,16-18,20-21,27H,7-15H2,1-5H3/t16-,17+,18+,20+,21-,24-,25+,26-/m1/s1	C26H40O3	C[C@@]12CC[C@H]3C(=CC[C@H]4C(C)(C)[C@H](O)CC[C@]34C)[C@@]1(C)CC[C@H]2C1COC(=O)C1	(3alpha,5alpha,13alpha,17alpha,20S)-3-hydroxy-4,4,14-trimethylcard-7-enolide	400.59400	JUXMUKOXQMUUKD-NGKMTSHWSA-N		chebi:22950		chemspider	26636633;	;pmid	21954912;	;formula	C26H40O3;	;reaxys	21456890
chebi:66220				thiomarinol A		(5S)-1,5-anhydro-2-deoxy-2-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]-5-[(1R,2E)-1-hydroxy-2-methyl-4-oxo-4-({8-oxo-8-[(5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)amino]octyl}oxy)but-2-en-1-yl]-L-arabinitol	640.80800	C30H44N2O9S2	thiomarinol	InChI=1S/C30H44N2O9S2/c1-17(19(3)33)10-9-11-20-15-41-28(27(38)26(20)37)25(36)18(2)14-23(35)40-13-8-6-4-5-7-12-22(34)32-24-29-21(16-42-43-29)31-30(24)39/h9-10,14,16-17,19-20,25-28,33,36-38H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)/b10-9+,18-14+/t17-,19+,20+,25-,26-,27-,28+/m1/s1	C[C@H](O)[C@H](C)\\C=C\\C[C@H]1CO[C@@H]([C@H](O)C(\\C)=C\\C(=O)OCCCCCCCC(=O)Nc2c3sscc3[nH]c2=O)[C@H](O)[C@@H]1O	JIEMCPGFAXNCQW-XVYZEKPJSA-N		chebi:37407	chebi:24995	chebi:51702		cas	146697-04-3;	;pmid	7592043	8294241;	;formula	C30H44N2O9S2
chebi:6115				Karwinskione		528.593	C32H32O7	COc1cc(OC)c2cc3C(C)OC(C)Cc3c(-c3ccc4cc5CC(C)(O)CC(=O)c5c(O)c4c3O)c2c1	XFQXBYAOHZIDSQ-UHFFFAOYSA-N	InChI=1S/C32H32O7/c1-15-8-23-21(16(2)39-15)12-22-24(10-19(37-4)11-26(22)38-5)29(23)20-7-6-17-9-18-13-32(3,36)14-25(33)27(18)31(35)28(17)30(20)34/h6-7,9-12,15-16,34-36H,8,13-14H2,1-5H3	Karwinskione				cas	59481-46-8;	;kegg	C09944;	;knapsack	C00002999;	;formula	C32H32O7
chebi:70045				Stereumin H		BFXFXSHNWPYPKE-VYHMCJRMSA-N	C15H22O4	InChI=1S/C15H22O4/c1-7-6-10(16)15(19)8(2)13(17)12-11(15)9(7)4-5-14(12,3)18/h7,9,11-13,17-19H,2,4-6H2,1,3H3/t7-,9+,11+,12-,13+,14+,15-/m1/s1	[H][C@]12CC[C@](C)(O)[C@@]3([H])[C@@H](O)C(=C)[C@@](O)(C(=O)C[C@H]1C)[C@@]23[H]	266.33280		chebi:23482		pmid	21210711;	;formula	C15H22O4
chebi:105707				6-chloro-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-pyridinecarboxamide		C1=CC=C(C(=C1)NS(=O)(=O)C2=CC=CC(=C2)NC(=O)C3=CN=C(C=C3)Cl)Cl	GNGFOKQODMWBEP-UHFFFAOYSA-N	C18H13Cl2N3O3S	InChI=1S/C18H13Cl2N3O3S/c19-15-6-1-2-7-16(15)23-27(25,26)14-5-3-4-13(10-14)22-18(24)12-8-9-17(20)21-11-12/h1-11,23H,(H,22,24)	422.287				lincs	LSM-17069;	;formula	C18H13Cl2N3O3S
chebi:130824				4-[(3aS,4S,9bS)-4-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile		CC1=CC=C(C=C1)S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C5=CC=C(C=C5)C#N)N([C@@H]3CO)C	473.589	InChI=1S/C27H27N3O3S/c1-18-3-10-22(11-4-18)34(32,33)30-14-13-23-26(17-31)29(2)25-12-9-21(15-24(25)27(23)30)20-7-5-19(16-28)6-8-20/h3-12,15,23,26-27,31H,13-14,17H2,1-2H3/t23-,26+,27-/m0/s1	C27H27N3O3S	OCTPJBYCZHYWPY-RNJDCESWSA-N				lincs	LSM-42373;	;formula	C27H27N3O3S
chebi:8824				Rhaponticin		Rhaponticin	GKAJCVFOJGXVIA-DXKBKAGUSA-N	InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1	COc1ccc(\\C=C\\c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O	Rhapontin	C21H24O9	420.411				cas	155-58-8;	;kegg	C10288;	;knapsack	C00002904;	;formula	C21H24O9
chebi:97779				N-[(2R,4aS,12aR)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide		JZXYXAGICCVVHG-CWDLOFLHSA-N	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NCC5CCCCC5	InChI=1S/C29H41N3O6/c1-32-24-9-8-22(16-27(33)30-17-19-5-3-2-4-6-19)38-26(24)18-37-25-10-7-21(15-23(25)29(32)35)31-28(34)20-11-13-36-14-12-20/h7,10,15,19-20,22,24,26H,2-6,8-9,11-14,16-18H2,1H3,(H,30,33)(H,31,34)/t22-,24+,26+/m1/s1	C29H41N3O6	527.653				lincs	LSM-9158;	;formula	C29H41N3O6
chebi:32235				Tobicillin		C27H30N2O6S	Tobicillin				cas	151287-22-8;	;kegg	D01214;	;formula	C27H30N2O6S
chebi:38131				lactol		lactols	lactol		chebi:5653		
chebi:61588				[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol		1023.93800	[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol	C36H66NO28PS	6-sulfanylhexyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl]oxy}cyclohexyl hydrogen phosphate	N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS	[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol	6-sulfanylhexyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]oxy}cyclohexyl hydrogen phosphate	UMFDQWBXDZZOKA-RSEXLHEFSA-N	InChI=1S/C36H66NO28PS/c37-15-19(44)29(13(9-40)60-33(15)63-30-25(50)22(47)23(48)26(51)31(30)65-66(54,55)57-5-3-1-2-4-6-67)62-35-28(53)21(46)18(43)14(61-35)10-56-36-32(24(49)17(42)12(8-39)59-36)64-34-27(52)20(45)16(41)11(7-38)58-34/h11-36,38-53,67H,1-10,37H2,(H,54,55)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22-,23-,24+,25+,26-,27+,28+,29-,30-,31-,32+,33-,34-,35-,36+/m1/s1	(alpha-D-mannopyranosyl)-(1->2)-(alpha-D-mannopyranosyl)-(1->6)-(alpha-D-mannopyranosyl)-(1->4)-(2-amino-2-deoxyalpha-D-glucopyranosyl)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol				pmid	15729674	20471845;	;formula	C36H66NO28PS;	;reaxys	10236816
chebi:101977				LSM-13338		C33H40N2O5	InChI=1S/C33H40N2O5/c1-23-18-35(24(2)21-36)33(37)29-14-7-6-13-28(29)27-12-5-4-10-26(27)22-40-31(23)20-34(3)19-25-11-8-15-30-32(25)39-17-9-16-38-30/h4-8,10-15,23-24,31,36H,9,16-22H2,1-3H3/t23-,24+,31-/m1/s1	544.682	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=C5C(=CC=C4)OCCCO5)[C@@H](C)CO	MEBNTFIGGVDNJI-ULPIOCOXSA-N		chebi:35618		lincs	LSM-13338;	;formula	C33H40N2O5
chebi:28647		chebi:1615		3-O-methylgallic acid		184.14612	C8H8O5	4,5-Dihydroxy-m-anisic acid	gallic acid 3-methyl ether	COc1cc(cc(O)c1O)C(O)=O	InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)	3,4-dihydroxy-5-methoxybenzoic acid	3-O-Methylgallic acid	KWCCUYSXAYTNKA-UHFFFAOYSA-N		chebi:22723		cas	3934-84-7;	;beilstein	2695762;	;kegg	C05616;	;reaxys	2695762;	;formula	C8H8O5
chebi:37371				(S)-3-hydroxydecanoic acid		InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m0/s1	CCCCCCC[C@H](O)CC(O)=O	(3S)-3-hydroxydecanoic acid	188.26400	FYSSBMZUBSBFJL-VIFPVBQESA-N	C10H20O3		chebi:35969		beilstein	1723418;	;formula	C10H20O3;	;lipid_maps_instance	LMFA01050246
chebi:88109				7alpha-hydroxy-3-oxochol-4-en-24-oic acid		7alpha-hydroxy-3-oxochol-4-en-24-oic acid	3-Oxo-7-hydroxychol-4-enoic acid	388.541	CFLVYJJIZHNITM-NLXMLWGDSA-N	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@@H](CCC(=O)O)C)[H])[H])C)[H])C	3-Oxo-7alpha-hydroxychol-4-enoic acid	7alpha-Hydroxy-3-oxochol-4-en-24-oic acid	InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28)/t14-,17-,18+,19+,20-,22+,23+,24-/m1/s1	C24H36O4	(7alpha)-7-Hydroxy-3-oxochol-4-en-24-oic acid	(7alpha)-7-hydroxy-3-oxochol-4-en-24-oic acid		chebi:47909	chebi:3098		cas	14772-95-3;	;reaxys	5616701;	;pmid	4402887	8808760	9514540	11486816	19996111;	;formula	C24H36O4;	;lipid_maps_instance	LMST04010239
chebi:69669				Veraguensin		COc1ccc(cc1OC)[C@H]1O[C@H]([C@@H](C)[C@@H]1C)c1ccc(OC)c(OC)c1	(2R,3S,4S,5S)-2,5-Bis(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran	JLJAVUZBHSLLJL-GKHNXXNSSA-N	372.45470	InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22+/m0/s1	C22H28O5				cas	19950-55-1;	;kegg	C10892;	;knapsack	C00002633;	;pmid	21936523;	;formula	C22H28O5
chebi:126779				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		559.654	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	C32H37N3O6	InChI=1S/C32H37N3O6/c1-21-16-35(22(2)19-36)32(38)26-15-25(33-31(37)14-23-7-5-4-6-8-23)10-12-27(26)41-30(21)18-34(3)17-24-9-11-28-29(13-24)40-20-39-28/h4-13,15,21-22,30,36H,14,16-20H2,1-3H3,(H,33,37)/t21-,22+,30+/m1/s1	PGWILGQCTOMTBZ-DGIFUFQNSA-N		chebi:22160		lincs	LSM-38342;	;formula	C32H37N3O6
chebi:17760		chebi:14615	chebi:6982	chebi:25259		methyl sulfate		112.10500	Monomethyl sulfate	methyl hydrogen sulfate	Methyl sulfate	CH4O4S	InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)	COS(O)(=O)=O	JZMJDSHXVKJFKW-UHFFFAOYSA-N		chebi:29281		wikipedia	Methyl_bisulfate;	;cas	75-93-4;	;kegg	C02704;	;formula	CH4O4S;	;metacyc	CPD-545;	;pmid	23566920;	;reaxys	1701229
chebi:67386				Dehydromelanoxin		WFTSRWNFCSPOAG-UHFFFAOYSA-N	2-(3-Hydroxy-4-methoxyphenyl)-6-methoxy-3-methyl-1-benzofuran-5-ol	COc1ccc(cc1O)-c1oc2cc(OC)c(O)cc2c1C	InChI=1S/C17H16O5/c1-9-11-7-13(19)16(21-3)8-15(11)22-17(9)10-4-5-14(20-2)12(18)6-10/h4-8,18-19H,1-3H3	C17H16O5	300.30590				pmid	21488654;	;formula	C17H16O5
chebi:83356				chlorophyllide b(2-)		626.94200	chlorophyllide b	InChI=1S/C35H33N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q-1;+2/p-3/t16-,20-;/m0./s1	C35H30MgN4O6	CCC1=C(C=O)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2	WSVKRUWOLPKKOO-XXRBRTKDSA-K		chebi:35757		formula	C35H30MgN4O6
chebi:78854				naphthalene-1,2,3,4-tetrone		1,2,3,4-naphthalenetetrone	O=c1c2ccccc2c(=O)c(=O)c1=O	oxoline	1,2,3,4-tetrahydro-1,2,3,4-tetraoxonaphthalene	naphthalene-1,2,3,4-tetrone	C10H4O4	InChI=1S/C10H4O4/c11-7-5-3-1-2-4-6(5)8(12)10(14)9(7)13/h1-4H	HZVGIXIRNANSHU-UHFFFAOYSA-N	oksolin	188.13640		chebi:76224		cas	30266-58-1;	;pmid	5011899	4492518	21765926;	;formula	C10H4O4;	;reaxys	2047003
chebi:59575				3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranose		YCBHCOIGSRUNDB-XGLXEIPHSA-N	3,6-di-O-methyl-beta-D-Glcp-(1->4)-alpha-L-Rhap	4-O-(3,6-di-O-methyl-beta-D-glucopyranosyl)-alpha-L-rhamnopyranose	6-deoxy-4-O-(3,6-di-O-methyl-beta-D-glucopyranosyl)-alpha-L-mannopyranose	COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](OC)[C@@H]1O	354.35020	InChI=1S/C14H26O10/c1-5-11(8(16)9(17)13(19)22-5)24-14-10(18)12(21-3)7(15)6(23-14)4-20-2/h5-19H,4H2,1-3H3/t5-,6+,7+,8-,9+,10+,11-,12-,13+,14-/m0/s1	3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose	3,6-di-O-methyl-beta-D-glucosyl-(1->4)-alpha-L-rhamnose	3,6-di-O-methyl-beta-D-Glc-(1->4)-alpha-L-Rha	3,6-di-O-methyl-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranose	C14H26O10				pmid	3080916;	;formula	C14H26O10
chebi:128992				1-[[(2S,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		484.589	C26H36N4O5	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO	WPUIFJYVSOAUNQ-LLJLJFOGSA-N	InChI=1S/C26H36N4O5/c1-17-14-30(18(2)16-31)25(32)22-13-20(28(3)4)9-12-23(22)35-24(17)15-29(5)26(33)27-19-7-10-21(34-6)11-8-19/h7-13,17-18,24,31H,14-16H2,1-6H3,(H,27,33)/t17-,18-,24+/m0/s1				lincs	LSM-40544;	;formula	C26H36N4O5
chebi:70648				6-methoxy-4-methylbenzo[g]quinoline-2,5,10(1H)-trione		InChI=1S/C15H11NO4/c1-7-6-10(17)16-13-11(7)15(19)12-8(14(13)18)4-3-5-9(12)20-2/h3-6H,1-2H3,(H,16,17)	COc1cccc2C(=O)c3[nH]c(=O)cc(C)c3C(=O)c12	C15H11NO4	269.25210	AMXHYKPAYOGDPO-UHFFFAOYSA-N				formula	C15H11NO4
chebi:107057				2-thiophen-2-yl-N-(thiophen-2-ylmethyl)-4-quinazolinamine		C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=CS3)NCC4=CC=CS4	KPHOJOSUCIJYIZ-UHFFFAOYSA-N	InChI=1S/C17H13N3S2/c1-2-7-14-13(6-1)16(18-11-12-5-3-9-21-12)20-17(19-14)15-8-4-10-22-15/h1-10H,11H2,(H,18,19,20)	323.438	C17H13N3S2				lincs	LSM-18411;	;formula	C17H13N3S2
chebi:82453				4,5'-Dimethylangelicin		Cc1cc2c(ccc3c(C)cc(=O)oc23)o1	C13H10O3	InChI=1S/C13H10O3/c1-7-5-12(14)16-13-9(7)3-4-11-10(13)6-8(2)15-11/h3-6H,1-2H3	214.21670	PFFGIQUVLUEURV-UHFFFAOYSA-N				cas	4063-41-6;	;kegg	C19405;	;formula	C13H10O3
chebi:111493				4-fluoro-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		DERWQPYGNBVBMF-PDSXEYIOSA-N	InChI=1S/C22H28FN3O5S/c1-14-12-26(15(2)13-27)22(28)19-10-17(6-9-20(19)31-21(14)11-24-3)25-32(29,30)18-7-4-16(23)5-8-18/h4-10,14-15,21,24-25,27H,11-13H2,1-3H3/t14-,15+,21+/m0/s1	C22H28FN3O5S	465.540	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H]1CNC)[C@H](C)CO		chebi:35358		lincs	LSM-22949;	;formula	C22H28FN3O5S
chebi:121719				3-fluoro-N-[1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-4-piperidinyl]benzamide		C1CN(CCC1NC(=O)C2=CC(=CC=C2)F)CC(=O)NCC3=CC=CC=C3F	LCKPOKXYAUIJPJ-UHFFFAOYSA-N	387.424	C21H23F2N3O2	InChI=1S/C21H23F2N3O2/c22-17-6-3-5-15(12-17)21(28)25-18-8-10-26(11-9-18)14-20(27)24-13-16-4-1-2-7-19(16)23/h1-7,12,18H,8-11,13-14H2,(H,24,27)(H,25,28)		chebi:22475		lincs	LSM-33162;	;formula	C21H23F2N3O2
chebi:103815				N-[[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		LUSCQGWIOGZNHP-SXDGJLEOSA-N	604.781	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)[C@H](C)CO	InChI=1S/C30H40N2O7S2/c1-22-19-32(23(2)21-33)41(36,37)30-17-16-25(13-9-12-24-10-5-6-11-24)18-27(30)39-28(22)20-31(3)40(34,35)29-15-8-7-14-26(29)38-4/h7-8,14-18,22-24,28,33H,5-6,10-12,19-21H2,1-4H3/t22-,23+,28+/m0/s1	C30H40N2O7S2		chebi:35358		lincs	LSM-15159;	;formula	C30H40N2O7S2
chebi:62294				beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc		C56H94N4O40	beta-N-acetyl-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[beta-N-acetyl-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-beta-N-acetyl-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-D-glucosamine	LGASFETYYLFOIX-RRNPRAIFSA-N	beta-N-acetyl-D-glucosaminyl-(1-2)-alpha-D-mannosyl-(1-3)-[beta-N-acetyl-D-glucosaminyl-(1-2)-alpha-D-mannosyl-(1-6)]-beta-D-mannosyl-(1-4)-beta-N-acetyl-D-glucosaminyl-(1-4)-[alpha-L-fucosyl-(1-3)]-N-acetyl-D-glucosamine	beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-GlcNAc-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc	2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-(acetylamino)-2-deoxy-D-glucopyranose	beta-N-acetyl-D-glucosamine-(1-2)-alpha-D-mannose-(1-3)-[beta-N-acetyl-D-glucosamine-(1-2)-alpha-D-mannose-(1-6)]-beta-D-mannose-(1-4)-beta-N-acetyl-D-glucosamine-(1-4)-[alpha-L-fucose-(1-3)]-N-acetyl-D-glucosamine	InChI=1S/C56H94N4O40/c1-13-29(71)38(80)41(83)53(87-13)97-45-28(60-17(5)70)49(85)88-23(11-66)44(45)96-52-27(59-16(4)69)37(79)43(22(10-65)93-52)95-54-42(84)46(98-56-48(40(82)33(75)21(9-64)92-56)100-51-26(58-15(3)68)36(78)31(73)19(7-62)90-51)34(76)24(94-54)12-86-55-47(39(81)32(74)20(8-63)91-55)99-50-25(57-14(2)67)35(77)30(72)18(6-61)89-50/h13,18-56,61-66,71-85H,6-12H2,1-5H3,(H,57,67)(H,58,68)(H,59,69)(H,60,70)/t13-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49?,50-,51-,52-,53-,54-,55-,56+/m0/s1	1463.34840	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	beta-N-acetyl-D-glucosamine-(1->2)-alpha-D-mannose-(1->3)-[beta-N-acetyl-D-glucosamine-(1->2)-alpha-D-mannose-(1->6)]-beta-D-mannose-(1->4)-beta-N-acetyl-D-glucosamine-(1->4)-[alpha-L-fucose-(1->3)]-N-acetyl-D-glucosamine	2-acetylamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-(acetylamino)-2-deoxy-D-glucopyranose				pmid	12626421;	;formula	C56H94N4O40
chebi:28895		chebi:27229	chebi:556513	chebi:1361	chebi:46259		3'-UMP		Uridine 3'-monophosphate	3'-UMP	3'-uridylic acid	324.18130	324.18136	OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1ccc(=O)[nH]c1=O	FOGRQMPFHUHIGU-XVFCMESISA-N	C9H13N2O9P	Uridine 3'-phosphate	InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1		chebi:37018	chebi:27237		cas	84-53-7;	;drugbank	DB02714;	;kegg	C01368;	;formula	324.18130	C9H13N2O9P
chebi:33270		chebi:35062		alpha-tocotrienol		zeta1-tocopherol	C29H44O2	424.65846	alpha-tocotrienol	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1	(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol	RZFHLOLGZPDCHJ-XZXLULOTSA-N	InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1				wikipedia	Alpha-Tocotrienol;	;cas	1721-51-3;	;kegg	C14153;	;hmdb	HMDB06327;	;formula	C29H44O2;	;lipid_maps_instance	LMPR02020054;	;beilstein	45723	5484296;	;patent	US2010105930	EP2362875	WO2010051277;	;pmid	22013739	16923160	24013375	22252050	20823491;	;metacyc	CPD-15836;	;reaxys	5484296
chebi:29502				6beta,7beta-Dihydroxykaurenoic acid		C[C@@]12CCC[C@](C)([C@H]1[C@H](O)[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C(O)=O	ent-6alpha,7alpha-Dihydroxykaur-16-en-19-oic acid	6beta,7beta-Dihydroxykaurenoic acid	C20H30O4	334.451	MXCZWKLLVGCJTB-MFOCMZDKSA-N	InChI=1S/C20H30O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(21)16(20)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18+,19-,20+/m1/s1				cas	26109-32-0;	;kegg	C11876;	;formula	C20H30O4
chebi:87421				isobutyl hexanoate		hexanoic acid 2-methylpropyl ester	CCCCCC(=O)OCC(C)C	InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3	isobutyl caproate	C10H20O2	2-methylpropyl hexanoate	172.26460	UXUPPWPIGVTVQI-UHFFFAOYSA-N		chebi:87656		cas	105-79-3;	;hmdb	HMDB36228;	;reaxys	6917444;	;formula	C10H20O2;	;pmid	25043208
chebi:60387				di-trans,poly-cis-tetradecaprenyl diphosphate(3-)		di-trans,poly-cis-tetradecaprenyl diphosphate trianion	1128.58950	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O	C70H113O7P2	InChI=1S/C70H116O7P2/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-76-79(74,75)77-78(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,55H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54,56H2,1-15H3,(H,74,75)(H2,71,72,73)/p-3/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-,69-53-,70-55-	WHKGBQNORGVQHY-OFOSNDHYSA-K	(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46E,50E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-yl diphosphate	di-trans,undeca-cis-tetradecaprenyl diphosphate				pmid	19447338;	;formula	C70H113O7P2
chebi:121145				2-(4-methylphenyl)sulfonyl-1-(4,6,7-trimethyl-2-quinazolinyl)guanidine		InChI=1S/C19H21N5O2S/c1-11-5-7-15(8-6-11)27(25,26)24-18(20)23-19-21-14(4)16-9-12(2)13(3)10-17(16)22-19/h5-10H,1-4H3,(H3,20,21,22,23,24)	CC1=CC=C(C=C1)S(=O)(=O)N=C(N)NC2=NC3=CC(=C(C=C3C(=N2)C)C)C	IIBQJNXNUUYJQZ-UHFFFAOYSA-N	C19H21N5O2S	383.469				lincs	LSM-32588;	;formula	C19H21N5O2S
chebi:122892				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		C18H26N2O7S	COCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	InChI=1S/C18H26N2O7S/c1-25-6-5-19-17(22)9-12-8-14-13-7-11(20-28(2,23)24)3-4-15(13)27-18(14)16(10-21)26-12/h3-4,7,12,14,16,18,20-21H,5-6,8-10H2,1-2H3,(H,19,22)/t12-,14+,16+,18-/m1/s1	NJJKNLQQLZQTIZ-BSXOQXRQSA-N	414.475		chebi:35358		lincs	LSM-34335;	;formula	C18H26N2O7S
chebi:15770		chebi:4112	chebi:12920	chebi:20922		D-erythritol 4-phosphate		(2R,3S)-2,3,4-trihydroxybutyl dihydrogen phosphate	202.09970	D-Erythritol 4-phosphate	QRDCEYBRRFPBMZ-IUYQGCFVSA-N	4-O-phosphono-D-erythritol	D-erythritol 4-(dihydrogen phosphate)	OC[C@H](O)[C@H](O)COP(O)(O)=O	InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+/m0/s1	L-Erythritol 1-phosphate	C4H11O7P				beilstein	1725684;	;kegg	C03494;	;formula	C4H11O7P
chebi:93082				3-furanyl-[4-[2-(3-methoxyphenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone		479.531	C28H25N5O3	InChI=1S/C28H25N5O3/c1-35-23-9-5-8-21(16-23)25-17-26-29-24(20-6-3-2-4-7-20)18-27(33(26)30-25)31-11-13-32(14-12-31)28(34)22-10-15-36-19-22/h2-10,15-19H,11-14H2,1H3	CXXWDCICUSMKLN-UHFFFAOYSA-N	COC1=CC=CC(=C1)C2=NN3C(=C2)N=C(C=C3N4CCN(CC4)C(=O)C5=COC=C5)C6=CC=CC=C6				lincs	LSM-3377;	;formula	C28H25N5O3
chebi:73758				methyl (5S,6R,7R,14Z)-5,6,7,12-tetrakis(acetyloxy)-10-chloro-9-oxoprosta-10,14-dien-1-oate		C29H41ClO11	CCCCC\\C=C/C[C@@]1(OC(C)=O)C=C(Cl)C(=O)[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O	12S-acetoxy-punaglandin 2	QCXWMBWSNWERAP-OSOZVZRNSA-N	InChI=1S/C29H41ClO11/c1-7-8-9-10-11-12-16-29(41-21(5)34)17-22(30)26(36)25(29)28(40-20(4)33)27(39-19(3)32)23(38-18(2)31)14-13-15-24(35)37-6/h11-12,17,23,25,27-28H,7-10,13-16H2,1-6H3/b12-11-/t23-,25+,27+,28+,29+/m0/s1	methyl (5S,6R,14Z)-5,6,7,12-tetrakis(acetyloxy)-10-chloro-9-oxoprosta-10,14-dien-1-oate	601.08200		chebi:47622	chebi:51841	chebi:36092	chebi:25248		pmid	7857405;	;formula	C29H41ClO11;	;lipid_maps_instance	LMFA03120030
chebi:60426				dioleoyl phosphatidylglycerol		C18:1 PG	775.04440	DSNRWDQKZIEDDB-CLFAGFIQSA-N	InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/b19-17-,20-18-	C18:1 phosphatidylglycerol	3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate	DOPG	C42H79O10P	CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC		chebi:17517		cas	62700-69-0;	;patent	EP1576953	US5415869;	;pmid	1602135	10936025	1694860;	;formula	C42H79O10P;	;reaxys	11330963
chebi:124586				N-cyclobutyl-2-[(2R,5R,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide		NFGCCTFMVYXSBN-OIISXLGYSA-N	InChI=1S/C18H25FN2O5S/c19-12-4-7-15(8-5-12)27(24,25)21-16-9-6-14(26-17(16)11-22)10-18(23)20-13-2-1-3-13/h4-5,7-8,13-14,16-17,21-22H,1-3,6,9-11H2,(H,20,23)/t14-,16-,17+/m1/s1	C1CC(C1)NC(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	400.467	C18H25FN2O5S				lincs	LSM-36028;	;formula	C18H25FN2O5S
chebi:133428				1-pentyl-3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol		O(C[C@@H](COCCCCC)O)[C@@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O)OS(O)(=O)=O)CO	ZLOPGKZMRGGNDS-IKKURHKOSA-N	InChI=1S/C14H28O11S/c1-2-3-4-5-22-7-9(16)8-23-14-12(18)13(25-26(19,20)21)11(17)10(6-15)24-14/h9-18H,2-8H2,1H3,(H,19,20,21)/t9-,10-,11+,12-,13+,14-/m1/s1	404.432	lysoseminolipid	1-O-pentyl-3-O-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol	C14H28O11S	(2R)-2-hydroxy-3-(pentyloxy)propyl 3-O-sulfo-beta-D-galactopyranoside				pmid	6196425	2455508;	;formula	C14H28O11S
chebi:94828				2-[2-(azocan-1-yl)ethyl]guanidine		C1CCCN(CCC1)CCN=C(N)N.C1CCCN(CCC1)CCN=C(N)N	396.618	C20H44N8	CFNALAYLIAMBNX-UHFFFAOYSA-N	InChI=1S/2C10H22N4/c2*11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h2*1-9H2,(H4,11,12,13)				lincs	LSM-6040;	;formula	C20H44N8
chebi:124207				1-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C29H35Cl2N5O5	604.526	WFBFGDCPYFNMAV-ZDXGUKGBSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	InChI=1S/C29H35Cl2N5O5/c1-16-12-36(17(2)15-37)28(38)22-11-21(32-29(39)33-27-18(3)34-41-19(27)4)7-9-25(22)40-26(16)14-35(5)13-20-6-8-23(30)24(31)10-20/h6-11,16-17,26,37H,12-15H2,1-5H3,(H2,32,33,39)/t16-,17+,26-/m0/s1		chebi:23697		lincs	LSM-35649;	;formula	C29H35Cl2N5O5
chebi:95572				(8S,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		473.566	InChI=1S/C24H35N5O5/c1-17-11-28(18(2)14-30)24(31)5-4-8-29-20(10-25-26-29)15-32-23(17)13-27(3)12-19-6-7-21-22(9-19)34-16-33-21/h6-7,9-10,17-18,23,30H,4-5,8,11-16H2,1-3H3/t17-,18+,23+/m0/s1	C24H35N5O5	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	GOEWTOAFXZXQCM-YZZKKUAISA-N		chebi:24995		lincs	LSM-6951;	;formula	C24H35N5O5
chebi:17013		chebi:10529	chebi:45772	chebi:14092	chebi:15246	chebi:63549	chebi:47711	chebi:46013	chebi:45926	chebi:46036	chebi:45759		dTMP		ribothymidine 5'-monophosphate	deoxyribosylthymine monophosphate	thymidine 5'-phosphoric acid	THYMIDINE-5'-PHOSPHATE	TMP	GYOZYWVXFNDGLU-XLPZGREQSA-N	5'-TMP	InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1	5-methyl-dUMP	2'-deoxy-5-methyluridine 5'-(dihydrogen phosphate)	C10H15N2O8P	5'-Thymidylic acid	Thymidine 5'-phosphate	322.20850	thymidine 5'-(dihydrogen phosphate)	5'-thymidylic acid	thymidine-5'-monophosphoric acid	(dT)1	Thymidylic acid	Thymidine monophosphate	Thymidylate	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O		chebi:15245		wikipedia	Thymidine_monophosphate;	;cas	365-07-1;	;pdbechem	TMPdF10	TdF10;	;kegg	C00364;	;hmdb	HMDB01227;	;formula	C10H15N2O8P;	;beilstein	47541;	;drugbank	DB01643;	;pmid	2559771	23362972	22761426	23518161	7110140	22512654	23501933	23288848	23149755	8647821;	;knapsack	C00019637;	;reaxys	47541
chebi:80407				2-Hydroxy-6-oxo-6-(2-carboxyphenyl)-hexa-2,4-dienoate		262.21490	LROHOEZLJWAKQY-TZFLZTJBSA-N	OC(=O)C(\\O)=C/C=C\\C(=O)c1ccccc1C(O)=O	InChI=1S/C13H10O6/c14-10(6-3-7-11(15)13(18)19)8-4-1-2-5-9(8)12(16)17/h1-7,15H,(H,16,17)(H,18,19)/b6-3-,11-7+	C13H10O6		chebi:22187		kegg	C16264;	;formula	C13H10O6
chebi:89771				Ethyl pentanoate		ethyl pentanoate	C7H14O2	Ethyl N-valerate	ICMAFTSLXCXHRK-UHFFFAOYSA-N	Ethyl valerate	FEMA 2462	Valeric acid, ethyl ester (8CI)	N-Valeric acid ethyl ester	130.185	InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3	Valeric acid, ethyl ester	CCCCC(=O)OCC	Ethyl valerianate	Pentanoic acid, ethyl ester		chebi:35748		wikipedia	Ethyl_pentanoate;	;cas	539-82-2;	;hmdb	HMDB40297;	;pmid	17314143;	;formula	C7H14O2
chebi:125231				N-(2-aminophenyl)-4-[[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO	732.793	InChI=1S/C39H43F3N6O5/c1-24-20-48(25(2)23-49)36(50)19-28-18-31(45-38(52)44-30-14-12-29(13-15-30)39(40,41)42)16-17-34(28)53-35(24)22-47(3)21-26-8-10-27(11-9-26)37(51)46-33-7-5-4-6-32(33)43/h4-18,24-25,35,49H,19-23,43H2,1-3H3,(H,46,51)(H2,44,45,52)/t24-,25+,35-/m0/s1	C39H43F3N6O5	YPKBHAMQCQAOQB-LSJJIYBBSA-N		chebi:22702		lincs	LSM-36699;	;formula	C39H43F3N6O5
chebi:75819				8-oxo-ETE		(5Z,9E,11Z,14Z)-8-oxoicosa-5,9,11,14-tetraenoic acid	C20H30O3	InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+	CCCCC\\C=C/C\\C=C/C=C/C(=O)C\\C=C/CCCC(O)=O	ULAXHDZCBOQYGV-HEJOTXCHSA-N	318.45040	8-KETE	8-keto-ETE		chebi:61704		pmid	17045234	9228037;	;formula	C20H30O3
chebi:66385				michellamine A		(1S,3S,1'S,3'S)-5,5'-(1,1'-dihydroxy-8,8'-dimethoxy-6,6'-dimethyl-2,2'-binaphthalene-4,4'-diyl)bis(1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol)	InChI=1S/C46H48N2O8/c1-19-9-25-27(41-31-13-21(3)47-23(5)39(31)33(49)17-35(41)51)15-29(45(53)43(25)37(11-19)55-7)30-16-28(26-10-20(2)12-38(56-8)44(26)46(30)54)42-32-14-22(4)48-24(6)40(32)34(50)18-36(42)52/h9-12,15-18,21-24,47-54H,13-14H2,1-8H3/t21-,22-,23-,24-/m0/s1	756.88190	C46H48N2O8	COc1cc(C)cc2c(cc(c(O)c12)-c1cc(-c2c(O)cc(O)c3[C@H](C)N[C@@H](C)Cc23)c2cc(C)cc(OC)c2c1O)-c1c(O)cc(O)c2[C@H](C)N[C@@H](C)Cc12	GMLBVLXDRNJFGR-ZJZGAYNASA-N		chebi:35618	chebi:48851		cas	137793-81-8;	;reaxys	6630823;	;formula	C46H48N2O8;	;pmid	10368651	1766007
chebi:114095				N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide		490.614	InChI=1S/C25H34N2O6S/c1-6-25(29)26(4)15-23-17(2)14-27(18(3)16-28)34(30,31)24-12-9-20(13-22(24)33-23)19-7-10-21(32-5)11-8-19/h7-13,17-18,23,28H,6,14-16H2,1-5H3/t17-,18+,23+/m0/s1	CCC(=O)N(C)C[C@@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=C(C=C3)OC)[C@H](C)CO)C	JVFXTLNLNPGAHH-YZZKKUAISA-N	C25H34N2O6S		chebi:51683		lincs	LSM-25527;	;formula	C25H34N2O6S
chebi:113906				(2R)-2-[(4S,5S)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C21H27FN2O4S/c1-14-12-24(15(2)13-25)29(26,27)21-9-8-16(17-6-4-5-7-18(17)22)10-19(21)28-20(14)11-23-3/h4-10,14-15,20,23,25H,11-13H2,1-3H3/t14-,15+,20+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@@H]1CNC)[C@H](C)CO	C21H27FN2O4S	DTSMYPYKMZUDTF-BXTJHSDWSA-N	422.515				lincs	LSM-25338;	;formula	C21H27FN2O4S
chebi:49310				7-methylxanthosine		SYPRQIWERSQQNL-KQYNXXCUSA-O	299.26016	7-methylxanthosine	C11H15N4O6	C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(=O)[nH]c(=O)c12	InChI=1S/C11H14N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H-,12,13,19,20)/p+1/t4-,6-,7-,10-/m1/s1		chebi:48136		beilstein	3713375;	;kegg	C16352;	;knapsack	C00007572;	;formula	C11H15N4O6
chebi:112499				3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		477.558	ZMFVFBQYBHAIKE-CLCXKQKWSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)N=N2)[C@H](C)CO	InChI=1S/C22H35N7O5/c1-14-9-29(15(2)12-30)20(31)7-6-8-28-10-18(24-26-28)13-33-19(14)11-27(5)22(32)23-21-16(3)25-34-17(21)4/h10,14-15,19,30H,6-9,11-13H2,1-5H3,(H,23,32)/t14-,15-,19+/m1/s1	C22H35N7O5		chebi:24995		lincs	LSM-23911;	;formula	C22H35N7O5
chebi:127912				(2S,3R)-2-(hydroxymethyl)-6-[1-oxo-2-(3-pyridinyl)ethyl]-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-1-carboxamide		CC(C)NC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)CC3=CN=CC=C3)C4=CC=CC=C4)CO	SIKHWUIDTFHNIZ-TZIWHRDSSA-N	InChI=1S/C23H28N4O3/c1-16(2)25-22(30)27-19(13-28)21(18-8-4-3-5-9-18)23(27)14-26(15-23)20(29)11-17-7-6-10-24-12-17/h3-10,12,16,19,21,28H,11,13-15H2,1-2H3,(H,25,30)/t19-,21-/m1/s1	408.494	C23H28N4O3				lincs	LSM-39468;	;formula	C23H28N4O3
chebi:116882				N-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-N-(2-furanylmethyl)-5-methyl-4-oxo-6-thieno[2,3-d]pyrimidinecarboxamide		C24H26N4O3S	450.555	CCN1C=NC2=C(C1=O)C(=C(S2)C(=O)N(CC3=CC=C(C=C3)N(C)C)CC4=CC=CO4)C	HSNLMXNAMXJLIR-UHFFFAOYSA-N	InChI=1S/C24H26N4O3S/c1-5-27-15-25-22-20(23(27)29)16(2)21(32-22)24(30)28(14-19-7-6-12-31-19)13-17-8-10-18(11-9-17)26(3)4/h6-12,15H,5,13-14H2,1-4H3				lincs	LSM-28333;	;formula	C24H26N4O3S
chebi:9473				tetrachlorosalicylanilide		Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccccc1	C13H7Cl4NO2	351.01200	InChI=1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20)	Tetrachlorosalicylanilide	BDOBMVIEWHZYDL-UHFFFAOYSA-N	2,3,4,5-tetrachloro-6-hydroxy-N-phenylbenzamide		chebi:53468		cas	7426-07-5;	;kegg	C11274;	;pmid	1148111	3432140	4870835	2679409	5708356	14161221	13926142	7089070	6049391;	;formula	C13H7Cl4NO2
chebi:114064				N-[[(2S,3R)-8-(3-cyclopentylprop-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO	InChI=1S/C27H40N4O4/c1-19-15-31(20(2)18-32)27(34)23-13-22(12-8-11-21-9-6-7-10-21)14-28-26(23)35-24(19)16-30(5)25(33)17-29(3)4/h13-14,19-21,24,32H,6-7,9-11,15-18H2,1-5H3/t19-,20+,24-/m1/s1	C27H40N4O4	IGZSDNHYZBOXGY-JXALWOEJSA-N	484.632				lincs	LSM-25496;	;formula	C27H40N4O4
chebi:29478				3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA		935.769	3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA	CC(C)C(=C)CC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C31H52N7O18P3S/c1-16(2)17(3)11-19(39)18(4)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(5,6)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-16,18-20,23-25,29,39,41-42H,3,7-13H2,1-2,4-6H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t18?,19?,20-,23-,24-,25?,29-/m1/s1	C31H52N7O18P3S	LQMGDAUBYDSVAK-XDQFSKGCSA-N				kegg	C11947;	;formula	C31H52N7O18P3S
chebi:45980		chebi:9389	chebi:45978		tacrine		1,2,3,4-tetrahydro-9-acridinamine	TACRINE	1,2,3,4-tetrahydroacridin-9-amine	1,2,3,4-tetrahydro-9-aminoacridine	9-amino-1,2,3,4-tetrahydroacridine	198.26374	Nc1c2CCCCc2nc2ccccc12	InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)	C13H14N2	Tacrine	5-amino-6,7,8,9-tetrahydroacridine	YLJREFDVOIBQDA-UHFFFAOYSA-N	tetrahydroaminacrine				wikipedia	Tacrine;	;cas	321-64-2;	;lincs	LSM-5871;	;kegg	D08555	C01453;	;pdbechem	THA;	;formula	198.26374	C13H14N2;	;beilstein	147610;	;drugbank	DB00382;	;pmid	24560791	10817586	7866482;	;reaxys	147610
chebi:63677				erythromycin D(1+)		erythromycin D(+1)	704.90870	erythromycin D	C36H66NO12	CLQUUOKNEOQBSW-KEGKUKQHSA-O	InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/p+1/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C		chebi:64290		formula	C36H66NO12
chebi:124736				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		RVRNWRREFDZYAW-TUAOUCFPSA-N	InChI=1S/C15H19N3O4S/c19-8-12-11(17-14(21)9-1-2-9)4-3-10(22-12)7-13(20)18-15-16-5-6-23-15/h3-6,9-12,19H,1-2,7-8H2,(H,17,21)(H,16,18,20)/t10-,11+,12-/m0/s1	C1CC1C(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NC3=NC=CS3	C15H19N3O4S	337.396				lincs	LSM-36178;	;formula	C15H19N3O4S
chebi:108900				1-(1,3-benzodioxol-5-yl)-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C25H32N4O6	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CNC)[C@@H](C)CO	BRYKRAAGJVMQDR-KXNSMUHISA-N	484.546	InChI=1S/C25H32N4O6/c1-15-12-29(16(2)13-30)24(31)9-17-8-18(4-6-20(17)35-23(15)11-26-3)27-25(32)28-19-5-7-21-22(10-19)34-14-33-21/h4-8,10,15-16,23,26,30H,9,11-14H2,1-3H3,(H2,27,28,32)/t15-,16-,23-/m0/s1				lincs	LSM-20299;	;formula	C25H32N4O6
chebi:65847				epi-cochlioquinone A		[H][C@@]12CC[C@]3(C)OC4=C([C@@H](O)[C@]3([H])[C@@]1(C)CC[C@@H](O2)C(C)(C)O)C(=O)C=C([C@H](C)[C@H](OC(C)=O)[C@@H](C)CC)C4=O	InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,24-25,27,34-35H,9-13H2,1-8H3/t15-,16-,20+,21+,24+,25+,27+,29-,30-/m0/s1	UWSYUCZPPVXEKW-UDLMDNSSSA-N	(2S,3R,4S)-2-[(3R,4aR,6aS,12S,12aS,12bR)-12-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,6a,8,11,12,12a,12b-dodecahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl acetate	532.66560	C30H44O8		chebi:35681	chebi:25830	chebi:47622	chebi:37407	chebi:26878		reaxys	7609731;	;formula	C30H44O8;	;pmid	8682715
chebi:64110				4,4',4''-(4-propylpyrazole-1,3,5-triyl)trisphenol		IOTXSIGGFRQYKW-UHFFFAOYSA-N	C24H22N2O3	1,3,5-tris(4-hydroxyphenyl)-4-propylpyrazole	InChI=1S/C24H22N2O3/c1-2-3-22-23(16-4-10-19(27)11-5-16)25-26(18-8-14-21(29)15-9-18)24(22)17-6-12-20(28)13-7-17/h4-15,27-29H,2-3H2,1H3	386.44310	CCCc1c(nn(-c2ccc(O)cc2)c1-c1ccc(O)cc1)-c1ccc(O)cc1	4,4',4''-(4-propyl-1H-pyrazole-1,3,5-triyl)triphenol				reaxys	8798122;	;formula	C24H22N2O3
chebi:2179				D-fucopyranose		C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O	6-deoxy-D-galactopyranose	6-Deoxy-D-galactose	SHZGCJCMOBCMKK-SVZMEOIVSA-N	D-fucopyranose	164.15648	InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1	D-Fucose	C6H12O5	D-fucose		chebi:28847	chebi:48206		cas	3615-37-0;	;kegg	C01018;	;hmdb	HMDB29196;	;gmelin	1972483;	;formula	C6H12O5;	;beilstein	1905881;	;metacyc	D-FUCOSE;	;pmid	19913595	23552326	22159189	23942008;	;knapsack	C00001118;	;reaxys	1905881
chebi:117425				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		InChI=1S/C22H24N2O6/c1-28-21(27)11-15-10-17-16-9-14(24-20(26)8-13-4-6-23-7-5-13)2-3-18(16)30-22(17)19(12-25)29-15/h2-7,9,15,17,19,22,25H,8,10-12H2,1H3,(H,24,26)/t15-,17-,19+,22+/m0/s1	412.437	WSHDHBDWIVSZGZ-RNCHUUSHSA-N	C22H24N2O6	COC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4=CC=NC=C4				lincs	LSM-28874;	;formula	C22H24N2O6
chebi:97537				2-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		491.602	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C	VZMYSNMKMPUTCO-JLHGSKIFSA-N	C24H33N3O6S	InChI=1S/C24H33N3O6S/c1-16-13-25-17(2)15-33-20-11-10-18(12-19(20)24(28)27(3)14-22(16)32-5)26-34(29,30)23-9-7-6-8-21(23)31-4/h6-12,16-17,22,25-26H,13-15H2,1-5H3/t16-,17+,22+/m1/s1		chebi:24995		lincs	LSM-8916;	;formula	C24H33N3O6S
chebi:86506				(9Z,12Z)-octadeca-9,12-dien-6-ynoic acid		9Z,12Z-Octadecadien-6-ynoic acid	all-cis-9,12-octadecadien-6-ynoic acid	UECZBRRJYAZMDX-HZJYTTRNSA-N	InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-	CCCCC\\C=C/C\\C=C/CC#CCCCCC(O)=O	(9Z,12Z)-octadeca-9,12-dien-6-ynoic acid	276.41370	C18H28O2		chebi:26208	chebi:59202	chebi:53339	chebi:15904	chebi:25380		reaxys	1912699;	;metacyc	CPD-12652;	;formula	C18H28O2;	;lipid_maps_instance	LMFA01030734
chebi:114676				2-amino-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-1-benzopyran-3-carbothioamide		CC1=CC=C(C=C1)C2C3=C(CC(CC3=O)(C)C)OC(=C2C(=S)N)N	342.457	InChI=1S/C19H22N2O2S/c1-10-4-6-11(7-5-10)14-15-12(22)8-19(2,3)9-13(15)23-17(20)16(14)18(21)24/h4-7,14H,8-9,20H2,1-3H3,(H2,21,24)	C19H22N2O2S	CJKSMIXGEGEQGJ-UHFFFAOYSA-N				lincs	LSM-26138;	;formula	C19H22N2O2S
chebi:63315				lithium nitrate		Nitric acid, lithium salt (1:1)	InChI=1S/Li.NO3/c;2-1(3)4/q+1;-1	Nitric acid, lithium salt	lithium nitrate	LiNO3	68.94600	IIPYXGDZVMZOAP-UHFFFAOYSA-N	[Li+].[O-][N+]([O-])=O				cas	7790-69-4;	;wikipedia	Lithium_nitrate;	;pmid	21103585;	;formula	LiNO3;	;reaxys	15950616	16824822
chebi:120475				3-[5-(4-methoxyphenyl)-1-prop-2-enyl-2-pyrrolyl]propanoic acid		SGPQZLYYQVUELY-UHFFFAOYSA-N	285.338	COC1=CC=C(C=C1)C2=CC=C(N2CC=C)CCC(=O)O	C17H19NO3	InChI=1S/C17H19NO3/c1-3-12-18-14(7-11-17(19)20)6-10-16(18)13-4-8-15(21-2)9-5-13/h3-6,8-10H,1,7,11-12H2,2H3,(H,19,20)				lincs	LSM-31918;	;formula	C17H19NO3
chebi:117174				1-[3-[(6-methoxy-2-naphthalenyl)-oxomethyl]-1-piperidinyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)thio]ethanone		CC1=NN=C(O1)SCC(=O)N2CCCC(C2)C(=O)C3=CC4=C(C=C3)C=C(C=C4)OC	CFXRXINUUHOBNR-UHFFFAOYSA-N	425.503	C22H23N3O4S	InChI=1S/C22H23N3O4S/c1-14-23-24-22(29-14)30-13-20(26)25-9-3-4-18(12-25)21(27)17-6-5-16-11-19(28-2)8-7-15(16)10-17/h5-8,10-11,18H,3-4,9,12-13H2,1-2H3				lincs	LSM-28623;	;formula	C22H23N3O4S
chebi:104569				1-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CCC(F)(F)F)C)OC)C	InChI=1S/C24H37F3N4O4/c1-6-10-28-23(33)29-18-7-8-19-20(12-18)35-15-17(3)31(11-9-24(25,26)27)13-16(2)21(34-5)14-30(4)22(19)32/h7-8,12,16-17,21H,6,9-11,13-15H2,1-5H3,(H2,28,29,33)/t16-,17-,21+/m0/s1	502.571	C24H37F3N4O4	VNTQRTFIXZLISU-XGHQBKJUSA-N		chebi:24995		lincs	LSM-15933;	;formula	C24H37F3N4O4
chebi:57252				(E)-cinnamoyl-CoA(4-)		JVNVHNHITFVWIX-KZKUDURGSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E)-3-phenylprop-2-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}	(E)-cinnamoyl-CoA	InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/b9-8+/t19-,23-,24-,25+,29-/m1/s1	893.64600	C30H38N7O17P3S	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\c1ccccc1		chebi:58342		formula	C30H38N7O17P3S
chebi:27960		chebi:21922	chebi:7548		N(gamma)-nitro-L-arginine		MRAUNPAHJZDYCK-BYPYZUCNSA-N	Ngamma-Nitro-L-arginine	219.19850	N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(O)=O	C6H13N5O4	InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1		chebi:83822		pdbechem	NRG;	;kegg	C03417;	;formula	C6H13N5O4
chebi:27613		chebi:22537	chebi:2690		amygdalin		457.42852	InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1	C20H27NO11	[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	amygdaloside	mandelonitrile-beta-gentiobioside	XUCIJNAGGSZNQT-SWRVSKMJSA-N		chebi:23436		formula	C20H27NO11
chebi:36540				ent-kaurane		274.48396	[H][C@]12CC[C@]34C[C@H](C)[C@H](CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C4	IVZWRQBQDVHDNG-KUIXFMFUSA-N	InChI=1S/C20H34/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17-,19+,20+/m0/s1	C20H34				beilstein	2043842;	;formula	C20H34
chebi:102714				1-(3-fluorophenyl)-3-[(4R,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		ZQFWKBSGTDYKBN-GGUMNFRJSA-N	C27H35FN4O6	InChI=1S/C27H35FN4O6/c1-17-13-32(25(33)16-36-4)18(2)15-38-23-10-9-21(12-22(23)26(34)31(3)14-24(17)37-5)30-27(35)29-20-8-6-7-19(28)11-20/h6-12,17-18,24H,13-16H2,1-5H3,(H2,29,30,35)/t17-,18-,24+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	530.589		chebi:24995		lincs	LSM-14061;	;formula	C27H35FN4O6
chebi:66884				N-alkylglycine zwitterion		C2H4NO2R	[O-]C(=O)C[NH2+][*]	an N-alkylglycine				pmid	9989229;	;formula	C2H4NO2R;	;metacyc	N-Alkylglycine
chebi:117283				2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		471.522	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC(=CC=C4)F	C25H30FN3O5	InChI=1S/C25H30FN3O5/c1-29(2)13-24(32)28-17-6-7-21-19(9-17)20-10-18(33-22(14-30)25(20)34-21)11-23(31)27-12-15-4-3-5-16(26)8-15/h3-9,18,20,22,25,30H,10-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,20-,22-,25+/m1/s1	AANFNNZNKVIOFO-HWZPKBPFSA-N		chebi:22475		lincs	LSM-28732;	;formula	C25H30FN3O5
chebi:83362				N-hexacosenoylsphingosine-1-phosphocholine		N-(hexacosenoyl)-sphing-4-enine-1-phosphocholine	SM(d18:1/26:1)	N-hexacosenoylsphing-4-enine-1-phosphocholine	841.2780	C49H97N2O6P	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	sphingomyelin (d18:1/26:1)		chebi:17636	chebi:72539		formula	C49H97N2O6P
chebi:34311				27-O-demethylrifamycin SV		(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19,23-hexahydroxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate	InChI=1S/C36H45NO12/c1-15-10-9-11-16(2)35(46)37-22-14-24(40)25-26(31(22)44)30(43)20(6)33-27(25)34(45)36(8,49-33)47-13-12-23(39)17(3)32(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-15,17-19,23,28-29,32,39-44H,1-8H3,(H,37,46)/b10-9+,13-12+,16-11-/t15-,17+,18+,19+,23-,28-,29+,32+,36-/m0/s1	OBIXNJCNRZELPA-FFICIXETSA-N	27-O-Demethyl-rifamycin SV	683.74200	C36H45NO12	C[C@H]1\\C=C\\C=C(C)/C(=O)Nc2cc(O)c3c4C(=O)[C@](C)(Oc4c(C)c(O)c3c2O)O\\C=C\\[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O		chebi:24995	chebi:26580	chebi:47622		kegg	C14727;	;metacyc	CPD-10237;	;formula	C36H45NO12;	;pmid	12623077
chebi:69724				14-deoxo-3-O-propionyl-5,15-di-O-acetyl-7-O-benzoylmyrsinol-14beta-nicotinoate		[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(=O)c1cccnc1)[C@]1(C)OC[C@]3([C@H](OC(=O)c4ccccc4)C=C[C@H](C(C)=C)[C@@]13[H])[C@H]2OC(C)=O	715.78540	InChI=1S/C40H45NO11/c1-8-30(44)50-32-23(4)19-40(52-25(6)43)31(32)34(48-24(5)42)39-21-47-38(7,37(40)51-36(46)27-15-12-18-41-20-27)33(39)28(22(2)3)16-17-29(39)49-35(45)26-13-10-9-11-14-26/h9-18,20,23,28-29,31-34,37H,2,8,19,21H2,1,3-7H3/t23-,28+,29+,31+,32-,33-,34-,37-,38+,39+,40+/m0/s1	C40H45NO11	VVOHQWVWQIGHHS-RDCDBEHPSA-N		chebi:36054		pmid	21928782;	;formula	C40H45NO11
chebi:131914				violacein		343.336	XAPNKXIRQFHCHN-QGOAFFKASA-N	C20H13N3O3	(3E)-3-[5-(5-hydroxy-1H-indol-3-yl)-2-oxo-1,2-dihydro-3H-pyrrol-3-ylidene]-1,3-dihydro-2H-indol-2-one	InChI=1S/C20H13N3O3/c24-10-5-6-15-12(7-10)14(9-21-15)17-8-13(19(25)23-17)18-11-3-1-2-4-16(11)22-20(18)26/h1-9,21,24H,(H,22,26)(H,23,25)/b18-13+	O=C/1NC=2C(\\C1=C/3\\C=C(NC3=O)C=4C=5C(NC4)=CC=C(O)C5)=CC=CC2	violacein		chebi:38459		kegg	C21136;	;formula	C20H13N3O3;	;cas	548-54-9;	;reaxys	49923;	;pmid	26916415	26339614	21779844	26428920	26521020	25652759	25592762;	;metacyc	VIOLACEIN
chebi:28371		chebi:27302	chebi:10010		vitamin K epoxide		1,4-Naphthoquinone, 2,3-epoxy-2,3-dihydro-2-methyl-3-phytyl-2,3-Epoxyphylloquinone	Phylloquinone oxide	Phylloquinone-2,3-epoxide	Vitamin K 2,3-epoxide	466.69514	1a-methyl-7a-(-3,7,11,15-tetramethylhexadec-2-en-1-yl)-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione	InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3	Phylloquinone, epoxide	2,3-Epoxy-2,3-dihydro-2-methyl-3-phytyl-1,4-naphthoquinone	C31H46O3	1a,7a-Dihydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecenyl)-naphth[2,3-b]oxirene-2,7-dione	Naphth[2,3-b]oxirene-2,7-dione, 1a,7a-dihydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecenyl)-Phylloquinone oxide	(2,3-Epoxyphytyl)menaquinone	2,3-Epoxyphylloquinone	CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC12OC1(C)C(=O)c1ccccc1C2=O	Vitamin K1 oxide	Vitamin K1, epoxide	Phylloquinone epoxide	Vitamin K epoxide	Vitamin K1 2,3-epoxide	KUTXFBIHPWIDJQ-UHFFFAOYSA-N		chebi:32955	chebi:26127		cas	25486-55-9;	;kegg	C05849	C16711;	;formula	C31H46O3
chebi:38972				(-)-folicanthine		[H][C@]12N(C)CC[C@]1(c1ccccc1N2C)[C@@]12CCN(C)[C@]1([H])N(C)c1ccccc21	374.52196	UEOHDZULNTUKEK-MOUTVQLLSA-N	InChI=1S/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3/t21-,22-,23-,24-/m1/s1	(3aS,3a'S,8aR,8a'R)-1,1',8,8'-tetramethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole	C24H30N4		chebi:38974		beilstein	1230306;	;formula	C24H30N4
chebi:125551				(1S,2S)-2-[(1S)-1-amino-1-carboxyethyl]-1-cyclopropanecarboxylic acid		KFACHLANPCGTFI-FVSJBQLASA-N	C7H11NO4	173.167	C[C@]([C@H]1C[C@@H]1C(=O)O)(C(=O)O)N	InChI=1S/C7H11NO4/c1-7(8,6(11)12)4-2-3(4)5(9)10/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)/t3-,4-,7-/m0/s1		chebi:16733		lincs	LSM-37073;	;formula	C7H11NO4
chebi:106037				N-[1-(5,6-dicyano-3-methyl-2-pyrazinyl)ethyl]-N-phenylacetamide		InChI=1S/C17H15N5O/c1-11-17(21-16(10-19)15(9-18)20-11)12(2)22(13(3)23)14-7-5-4-6-8-14/h4-8,12H,1-3H3	YGUKSUHOJOATSX-UHFFFAOYSA-N	CC1=NC(=C(N=C1C(C)N(C2=CC=CC=C2)C(=O)C)C#N)C#N	305.335	C17H15N5O		chebi:13248	chebi:22160		lincs	LSM-17398;	;formula	C17H15N5O
chebi:52892				rhod-2(1+)		C52H59N4O19	1044.04030	rhod-2 cation	WVFBOQGCAKHVGN-UHFFFAOYSA-N	N-[9-(4-{bis[2-(acetoxymethoxy)-2-oxoethyl]amino}-3-[2-(2-{bis[2-(acetoxymethoxy)-2-oxoethyl]amino}-5-methylphenoxy)ethoxy]phenyl)-6-(dimethylamino)-3H-xanthen-3-ylidene]-N-methylmethanaminium	InChI=1S/C52H59N4O19/c1-32-10-16-42(55(24-48(61)71-28-67-33(2)57)25-49(62)72-29-68-34(3)58)46(20-32)65-18-19-66-47-21-37(11-17-43(47)56(26-50(63)73-30-69-35(4)59)27-51(64)74-31-70-36(5)60)52-40-14-12-38(53(6)7)22-44(40)75-45-23-39(54(8)9)13-15-41(45)52/h10-17,20-23H,18-19,24-31H2,1-9H3/q+1	CN(C)c1ccc2c(-c3ccc(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(OCCOc4cc(C)ccc4N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c3)c3ccc(cc3oc2c1)=[N+](C)C				formula	C52H59N4O19
chebi:68148				(+)-Shyobunone		(2S,3S,6S)-2-Isopropenyl-6-isopropyl-3-methyl-3-vinylcyclohexanone	220.35050	C15H24O	GWHRSRIPLDHJHR-GZBFAFLISA-N	InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-13H,1,4,8-9H2,2-3,5-6H3/t12-,13+,15+/m0/s1	CC(C)[C@@H]1CC[C@@](C)(C=C)[C@H](C(C)=C)C1=O				pmid	21563811;	;formula	C15H24O
chebi:91862				LSM-1788		C23H24O8	InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3	QDLHCMPXEPAAMD-UHFFFAOYSA-N	CC(=O)OC1CC2(C(CCC2=O)C3=C1C4(C(OC(=O)C5=COC(=C54)C3=O)COC)C)C	428.433				lincs	LSM-1788;	;formula	C23H24O8
chebi:67008				kynureninate		NC(CC(=O)c1ccccc1N)C([O-])=O	207.20590	C10H11N2O3	YGPSJZOEDVAXAB-UHFFFAOYSA-M	InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/p-1	2-amino-4-(2-aminophenyl)-4-oxobutanoate		chebi:33558		formula	C10H11N2O3
chebi:39633				1-(1-phenylcyclohexyl)piperidine		243.38714	1-(PHENYL-1-CYCLOHEXYL)PIPERIDINE	1-(1-phenylcyclohexyl)piperidine	C17H25N				pdbechem	1PC;	;formula	C17H25N
chebi:85964				UDP-N-acetylgalactosamine-5,6-ene		CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)C(=C)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	589.33840	UDP-N-acetyl-alpha-galactosamine-5,6-ene	BNDFCARCBRBJRX-KFVCKIFFSA-N	uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-L-arabino-hex-5-enopyranosyl) dihydrogen diphosphate]	UDP-N-acetyl-5,6-dehydrogalactosamine	C17H25N3O16P2	InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,8,10-16,23-26H,1,5H2,2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t8-,10-,11+,12-,13-,14-,15-,16-/m1/s1	UDP-N-acetyl-5,6-dehydro-alpha-galactosamine		chebi:35262		pmid	22172915;	;formula	C17H25N3O16P2
chebi:113313				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid propan-2-yl ester		C20H35N5O5	InChI=1S/C20H35N5O5/c1-14(2)30-20(28)23(5)11-18-15(3)10-24(16(4)12-26)19(27)7-6-8-25-17(13-29-18)9-21-22-25/h9,14-16,18,26H,6-8,10-13H2,1-5H3/t15-,16-,18-/m0/s1	425.523	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC(C)C)[C@@H](C)CO	IKLKAEKDATVYNM-BQFCYCMXSA-N		chebi:24995		lincs	LSM-24724;	;formula	C20H35N5O5
chebi:9127				Sesamolinol		OJVGWDJIYBTWDS-AFHBHXEDSA-N	C20H20O7	COc1cc(O[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3OCOc3c2)ccc1O	InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1	Sesamolinol	372.369		chebi:51683		cas	100016-94-2;	;kegg	C10883;	;knapsack	C00002626;	;formula	C20H20O7
chebi:15398		chebi:18448	chebi:57	chebi:41399	chebi:10762		(+)-exo-5-hydroxycamphor		168.23284	(+)-exo-5-Hydroxycamphor	5-EXO-HYDROXYCAMPHOR	InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7+,10-/m0/s1	[H][C@]12CC(=O)[C@](C)(C[C@H]1O)C2(C)C	(1R,4R,5R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one	DJQYBVLXBVJHMU-PJKMHFRUSA-N	C10H16O2	(+)-exo-5-hydroxycamphor		chebi:20570		um-bbd_compid	c0408;	;pdbechem	CAH;	;kegg	C03448;	;formula	C10H16O2;	;lipid_maps_instance	LMPR0102120010;	;beilstein	2044882;	;drugbank	DB02817
chebi:91109				3-methyl-4-oxo-1,2,3,4-tetrahydroquinoline-2-carbaldehyde		InChI=1S/C11H11NO2/c1-7-10(6-13)12-9-5-3-2-4-8(9)11(7)14/h2-7,10,12H,1H3	189.211	2-formyl-3-methyl-4-oxo-1,2,3,4-tetrahydroquinoline	SCQLRZALMKIURJ-UHFFFAOYSA-N	kalra4	3-methyl-4-oxo-1,2,3,4-tetrahydroquinoline-2-carbaldehyde	C=1C2=C(C=CC1)NC(C(C2=O)C)C([H])=O	C11H11NO2		chebi:3992	chebi:76224	chebi:22492		formula	C11H11NO2
chebi:102389				N-[(5S,6S,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C21H33N3O7S	InChI=1S/C21H33N3O7S/c1-14-10-24(20(25)13-29-4)15(2)12-31-18-9-16(22-32(6,27)28)7-8-17(18)21(26)23(3)11-19(14)30-5/h7-9,14-15,19,22H,10-13H2,1-6H3/t14-,15+,19+/m0/s1	ALCDIEWMKTXBKO-QMTMVMCOSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	471.570		chebi:24995		lincs	LSM-13740;	;formula	C21H33N3O7S
chebi:6059				isoscutellarein		5,7,8-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one	Isoscutellarein	286.23630	NXHQVROAKYDSNW-UHFFFAOYSA-N	C15H10O6	8-Hydroxyapigenin	Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(O)c2o1	InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-6,16-17,19-20H				kegg	C10097;	;formula	C15H10O6;	;lipid_maps_instance	LMPK12111361;	;cas	41440-05-5;	;reaxys	304400;	;knapsack	C00003848;	;pmid	22146136	1814628
chebi:62375				UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose(2-)		uridine 5'-[3-(2-acetamido-2-deoxy-alpha-D-xylo-hexopyranosyl-4-ulose) diphosphate]	InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8-,10-,12-,13-,14-,15-,16-/m1/s1	XBILTLYIKDPORV-HZUXRPHDSA-L	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O	UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose	587.32250	C17H23N3O16P2				formula	C17H23N3O16P2
chebi:90173				6-hydro-beta-NADP		6-hydro-nicotinamide adenine dinucleotide phosphate	InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-2,4,7-8,10-11,13-16,20-21,29-31H,3,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	6-HNADP	6-NADPH	745.422	UADKDCHYFVMAQG-NNYOXOHSSA-N	C21H30N7O17P3	2'-O-phosphonoadenosine 5'-{3-[1-(3-carbamoyl-1,6-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}	N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C(C=CC5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)O)(=O)O)[C@H]([C@H]3OP(=O)(O)O)O		chebi:25523	chebi:13392		pmid	25531177;	;formula	C21H30N7O17P3;	;metacyc	CPD-18084
chebi:130454				(1R,2aR,8bR)-N-(4-chlorophenyl)-2-[cyclopropyl(oxo)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		GOAOGPBEIKPTBG-SLFFLAALSA-N	C22H22ClN3O3	InChI=1S/C22H22ClN3O3/c23-14-7-9-15(10-8-14)24-22(29)25-11-18-20(16-3-1-2-4-17(16)25)19(12-27)26(18)21(28)13-5-6-13/h1-4,7-10,13,18-20,27H,5-6,11-12H2,(H,24,29)/t18-,19-,20+/m0/s1	C1CC1C(=O)N2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@@H]2CO)C(=O)NC5=CC=C(C=C5)Cl	411.882				lincs	LSM-42003;	;formula	C22H22ClN3O3
chebi:100178				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-1-(pyridin-4-ylmethyl)-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		499.486	InChI=1S/C25H24F3N5O3/c26-25(27,28)14-31-23(35)22-19(13-34)18-12-32-20(21(18)33(22)11-15-3-7-29-8-4-15)2-1-17(24(32)36)16-5-9-30-10-6-16/h1-10,18-19,21-22,34H,11-14H2,(H,31,35)/t18-,19-,21+,22-/m1/s1	C25H24F3N5O3	C1[C@@H]2[C@H]([C@@H](N([C@@H]2C3=CC=C(C(=O)N31)C4=CC=NC=C4)CC5=CC=NC=C5)C(=O)NCC(F)(F)F)CO	VFFISKNUVGRLDD-KRXUUXHPSA-N				lincs	LSM-11555;	;formula	C25H24F3N5O3
chebi:93760				N,N'-bis[3-(ethylamino)propyl]-2-butene-1,4-diamine		C14H32N4	256.431	XFWLTFZLLXVKDY-UHFFFAOYSA-N	InChI=1S/C14H32N4/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2/h5-6,15-18H,3-4,7-14H2,1-2H3	CCNCCCNCC=CCNCCCNCC				lincs	LSM-4266;	;formula	C14H32N4
chebi:73944				2,3-dinor-6-oxoprostaglandin F1alpha		2,3-dinor-6-oxo-pgf1alpha	DNKGWNLXBRCUCF-NLOSNHEGSA-N	(13E,15S)-9alpha,11alpha,15-trihydroxy-2,3-dinor-6-oxoprost-13-en-1-oic acid	342.42720	2,3-dkpgf1alpha	2,3-dinor-6-ketoprostaglandin F1alpha	2,3-dinor, 6-keto-PGF1alpha	5-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl}-4-oxopentanoic acid	InChI=1S/C18H30O6/c1-2-3-4-5-12(19)6-8-14-15(17(22)11-16(14)21)10-13(20)7-9-18(23)24/h6,8,12,14-17,19,21-22H,2-5,7,9-11H2,1H3,(H,23,24)/b8-6+/t12-,14+,15+,16+,17-/m0/s1	C18H30O6	2,3-dinor-6-oxo-PGF1alpha	CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCC(O)=O	2,3-dinor-6-oxo-prostaglandin F1alpha	Pgi2-M	2,3-dinor-6-keto-pgf1alpha	2,3-dinor-6-keto-PGF1alpha		chebi:26347	chebi:35950	chebi:35681		hmdb	HMDB02277;	;formula	C18H30O6;	;lipid_maps_instance	LMFA03010089;	;cas	64700-71-6;	;reaxys	4540372;	;pmid	10941682	22311294	8150859
chebi:78211				1-acylglycero-3-phospho-1'-glycerol(1-)		C7H13O9PR	OCC(O)COP([O-])(=O)OCC(O)COC([*])=O		chebi:78210		formula	C7H13O9PR
chebi:69091				dihydrolicoisoflavone A		dihydrolicoisoflavone	InChI=1S/C20H20O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-8,14,21-24H,4,9H2,1-2H3	C20H20O6	BAEYWOSUJSUYFI-UHFFFAOYSA-N	CC(C)=CCc1c(O)ccc(C2COc3cc(O)cc(O)c3C2=O)c1O	3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one	356.36920		chebi:55465		pmid	12127165	22074222	7623042;	;formula	C20H20O6;	;reaxys	10723724
chebi:105213				N-[(2-hydroxyphenyl)-oxomethyl]-2,3-dihydrobenzofuran-5-carboxamide		283.279	UJHGHNWTOKTBFN-UHFFFAOYSA-N	C1COC2=C1C=C(C=C2)C(=O)NC(=O)C3=CC=CC=C3O	C16H13NO4	InChI=1S/C16H13NO4/c18-13-4-2-1-3-12(13)16(20)17-15(19)11-5-6-14-10(9-11)7-8-21-14/h1-6,9,18H,7-8H2,(H,17,19,20)		chebi:53443		lincs	LSM-16576;	;formula	C16H13NO4
chebi:16192		chebi:42733	chebi:14074	chebi:41902	chebi:42676	chebi:42726	chebi:41939	chebi:10496	chebi:19246	chebi:47449		dGMP		347.22142	2'-deoxyguanosine 5'-monophosphate	Deoxyguanosine 5'-phosphate	Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1	2'-Deoxyguanylic acid	dGMP	2'-Deoxyguanosine 5'-(dihydrogen phosphate)	Deoxyguanylic acid	C10H14N5O7P	InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1	2'-Deoxyguanosine 5'-monophosphate	2'-Deoxy-GMP	2'-dGMP	Deoxyguanosine monophosphate	2'-Deoxyguanosine 5'-phosphate	LTFMZDNNPPEQNG-KVQBGUIXSA-N	2'-deoxy-5'-guanylic acid	Deoxy-GMP	Deoxyguanosine 5'-monophosphate		chebi:36993		wikipedia	Deoxyguanosine_monophosphate;	;pdbechem	DGP;	;kegg	C00362;	;formula	C10H14N5O7P;	;cas	902-04-5;	;metacyc	DGMP;	;ecmdb	ECMDB01044;	;reaxys	58430;	;hmdb	HMDB01044;	;knapsack	C00019356;	;drugbank	DB04457;	;ymdb	YMDB00506;	;pmid	2559771	21720611	23365666	20085298	13610867	9858930
chebi:86984				diacylglycerol 38:2		C41H76O5	diacylglycerol (38:2)	DG(38:2)	649.0391	[*]OCC(CO[*])O[*]		chebi:18035		pmid	23740967;	;formula	C41H76O5
chebi:5896				Indicaxanthin		OC(=O)[C@@H]1CC(=C\\C=[N+]2\\CCC[C@H]2C([O-])=O)/C=C(N1)C(O)=O	C14H16N2O6	InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/t10-,11-/m0/s1	Indicaxanthin	RJIIQBYZGJSODH-QWRGUYRKSA-N	308.287		chebi:83925		cas	2181-75-1;	;kegg	C08549;	;knapsack	C00001591;	;formula	C14H16N2O6
chebi:111638				N-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide		OICFVEIUUNSOQD-CUVVAGTFSA-N	InChI=1S/C28H43N3O4/c1-19-15-31(20(2)18-32)27(33)14-23-13-24(29-28(34)22-7-5-4-6-8-22)11-12-25(23)35-26(19)17-30(3)16-21-9-10-21/h11-13,19-22,26,32H,4-10,14-18H2,1-3H3,(H,29,34)/t19-,20-,26+/m0/s1	C28H43N3O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO	485.660				lincs	LSM-23052;	;formula	C28H43N3O4
chebi:16816		chebi:15921	chebi:5085	chebi:14265	chebi:5080	chebi:14264	chebi:24046	chebi:13640	chebi:24051		flavonol 3-O-beta-D-glucoside		395.33900	flavonol 3-O-beta-D-glucosides	OC[C@H]1O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O	a flavonol 3-O-beta-D-glucoside	Flavonol 3-O-D-glycoside	Flavonol 3-O-beta-D-glucoside	Flavonol 3-O-D-glucoside	Flavonol 3-O-beta-D-glycoside	C21H15O8R5		chebi:22798		kegg	C03946	C15555;	;formula	C21H15O8R5
chebi:104518				N-[(5S,6S,9S)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C23H36N4O5/c1-15-11-27(22(29)13-25(4)5)16(2)14-32-20-10-18(24-17(3)28)8-9-19(20)23(30)26(6)12-21(15)31-7/h8-10,15-16,21H,11-14H2,1-7H3,(H,24,28)/t15-,16-,21+/m0/s1	ORSJUXOXPPDIAU-CKJXQJPGSA-N	448.557	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	C23H36N4O5		chebi:24995		lincs	LSM-15882;	;formula	C23H36N4O5
chebi:116120				1-(3,3-dimethylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea		WDOSJUOKMFKKIP-UHFFFAOYSA-N	304.376	CC(C(C)(C)C)NC(=S)NC1=CC=CC(=C1)C(F)(F)F	C14H19F3N2S	InChI=1S/C14H19F3N2S/c1-9(13(2,3)4)18-12(20)19-11-7-5-6-10(8-11)14(15,16)17/h5-9H,1-4H3,(H2,18,19,20)				lincs	LSM-27576;	;formula	C14H19F3N2S
chebi:74028				beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol		beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,polycis-undecaprenol	CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-glucopyranose	WZXSCLOEBAZOTJ-SHJFEDHZSA-N	InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69+/m1/s1	1292.59540	C69H115NO17P2		chebi:26186		pmid	15625181;	;formula	C69H115NO17P2
chebi:94733				LSM-5820		InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/t25-,26-,27+,28-,29+,30-,31-,32-,33-,34-,35+,36-,38+,40+,41-,42-,44+,45+/m1/s1	MNULEGDCPYONBU-VERRCTHDSA-N	791.064	C45H74O11	CC[C@H]1CC[C@H]2[C@@H]([C@H]([C@H]([C@]3(O2)CC[C@H]([C@H](O3)C[C@@H](C)O)C)C)OC(=O)C=C[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C		chebi:25106		lincs	LSM-5820;	;formula	C45H74O11
chebi:117797				N-[(3R,9R,10S)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		LKIIRWUIYHEPDR-GSDPCRBASA-N	C35H50N4O6	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h13-18,20,24-26,28,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26+,32-/m0/s1	622.796		chebi:24995		lincs	LSM-29246;	;formula	C35H50N4O6
chebi:93955				1-(2,3-dimethyl-6-quinoxalinyl)-3-(3-hydroxypropyl)thiourea		290.386	C14H18N4OS	BZSVYEWSYITSQO-UHFFFAOYSA-N	InChI=1S/C14H18N4OS/c1-9-10(2)17-13-8-11(4-5-12(13)16-9)18-14(20)15-6-3-7-19/h4-5,8,19H,3,6-7H2,1-2H3,(H2,15,18,20)	CC1=NC2=C(C=C(C=C2)NC(=S)NCCCO)N=C1C				lincs	LSM-4536;	;formula	C14H18N4OS
chebi:123777				1-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3	InChI=1S/C31H46N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,36H,10-12,17,19-21H2,1-6H3,(H,32,38)/t22-,23-,24+,29-/m1/s1	554.722	KAHNNCGHTWSOBA-IDCDSMMUSA-N	C31H46N4O5		chebi:24995		lincs	LSM-35219;	;formula	C31H46N4O5
chebi:98536				N-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide		MJQDMCPXEXXQJL-XVTZWQNCSA-N	485.549	C26H32FN3O5	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C	InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-11-10-19(28-25(32)20-8-6-7-9-22(20)27)12-21(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17+,24-/m1/s1		chebi:24995		lincs	LSM-9915;	;formula	C26H32FN3O5
chebi:776		chebi:60497		16alpha-hydroxyestrone		estra-1,3,5(10)-triene-3,16alpha-diol-17-one	[H][C@]12CC[C@]3(C)C(=O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21	16alpha-Hydroxyestrone	WPOCIZJTELRQMF-QFXBJFAPSA-N	16 alpha OHE	C18H22O3	3,16alpha-Dihydroxyestra-1,3,5(10)-trien-17-one	InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1	3,16alpha-dihydroxy-1,3,5(10)-estratrien-17-one	286.36550	3,16alpha-dihydroxyestra-1,3,5(10)-trien-17-one	16alpha-hydroxyestrone				beilstein	3214335;	;kegg	C05300;	;formula	C18H22O3;	;lipid_maps_instance	LMST02010034;	;cas	566-76-7;	;pmid	3621671
chebi:96707				2-fluoro-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		C28H29FN4O5S	InChI=1S/C28H29FN4O5S/c1-19-16-33(20(2)18-34)28(35)23-13-22(11-10-21-7-6-12-30-14-21)15-31-27(23)38-25(19)17-32(3)39(36,37)26-9-5-4-8-24(26)29/h4-9,12-15,19-20,25,34H,16-18H2,1-3H3/t19-,20-,25+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@H](C)CO	QUERDMQYNZTGQF-FHAGJXEFSA-N	552.619		chebi:35358		lincs	LSM-8086;	;formula	C28H29FN4O5S
chebi:29186		chebi:10675	chebi:15169		tRNA(Asp)		C10H17O10PR2(C5H8O6PR)n	aspartic acid tRNA	transfer RNA-Asp	tRNA(Asp)		chebi:15172		pdb	3TRA;	;kegg	C01638;	;formula	C10H17O10PR2(C5H8O6PR)n
chebi:92041				7-[(1R,2R,3S,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-(1-piperidinyl)cyclopentyl]-4-heptenoic acid		C30H39NO4	GQGRDYWMOPRROR-VNDOHOEKSA-N	477.636	InChI=1S/C30H39NO4/c32-27-21-28(35-22-23-15-17-25(18-16-23)24-11-5-3-6-12-24)26(13-7-1-2-8-14-29(33)34)30(27)31-19-9-4-10-20-31/h1-3,5-6,11-12,15-18,26-28,30,32H,4,7-10,13-14,19-22H2,(H,33,34)/t26-,27-,28-,30+/m0/s1	C1CCN(CC1)[C@H]2[C@H](C[C@@H]([C@@H]2CCC=CCCC(=O)O)OCC3=CC=C(C=C3)C4=CC=CC=C4)O				lincs	LSM-2023;	;formula	C30H39NO4
chebi:58667				(R)-1-pyrroline-5-carboxylate		C5H6NO2	DWAKNKKXGALPNW-SCSAIBSYSA-M	(2R)-3,4-dihydro-2H-pyrrole-2-carboxylate	[O-]C(=O)[C@H]1CCC=N1	112.10720	InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m1/s1		chebi:15893		formula	C5H6NO2
chebi:119296				LSM-30745		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC)[C@@H](C)CO	InChI=1S/C25H32N2O5/c1-17-13-27(18(2)15-28)24(29)22-12-8-7-11-21(22)20-10-6-5-9-19(20)16-32-23(17)14-26(3)25(30)31-4/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18+,23+/m1/s1	C25H32N2O5	CPFCVXYAQBATNY-STSQHVNTSA-N	440.533				lincs	LSM-30745;	;formula	C25H32N2O5
chebi:96752				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(3-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		459.583	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC(=CC=C3)OC)[C@H](C)CO	GEARZFJDEYGDIT-DNVFCKCGSA-N	C24H37N5O4	InChI=1S/C24H37N5O4/c1-18-13-28(19(2)16-30)24(31)9-6-10-29-21(12-25-26-29)17-33-23(18)15-27(3)14-20-7-5-8-22(11-20)32-4/h5,7-8,11-12,18-19,23,30H,6,9-10,13-17H2,1-4H3/t18-,19-,23-/m1/s1		chebi:24995		lincs	LSM-8131;	;formula	C24H37N5O4
chebi:37159				bromocarboxylic acid anion		bromocarboxylic acid anion	bromocarboxylic acid anions		chebi:29067		formula	
chebi:96175				1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		543.615	C30H33N5O5	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@@H](C)CO	IVQXIBZAZBUJJC-IZVMNLJQSA-N	InChI=1S/C30H33N5O5/c1-20-17-35(21(2)19-36)29(37)26-14-23(9-8-22-10-12-31-13-11-22)16-32-28(26)40-27(20)18-34(3)30(38)33-24-6-5-7-25(15-24)39-4/h5-7,10-16,20-21,27,36H,17-19H2,1-4H3,(H,33,38)/t20-,21-,27-/m0/s1				lincs	LSM-7554;	;formula	C30H33N5O5
chebi:131264				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=NC=C3)C	InChI=1S/C27H36N4O5/c1-6-7-25(32)29-21-8-9-23-22(14-21)27(34)30(4)16-24(35-5)18(2)15-31(19(3)17-36-23)26(33)20-10-12-28-13-11-20/h8-14,18-19,24H,6-7,15-17H2,1-5H3,(H,29,32)/t18-,19-,24+/m1/s1	PWNDPCFAFIGLCA-IECBHUPTSA-N	496.600	C27H36N4O5		chebi:24995		lincs	LSM-23518;	;formula	C27H36N4O5
chebi:3194				Brugine		BOJOZZSCQUTEBY-QUBJWBRDSA-N	Brugine	C12H19NO2S2	273.417	InChI=1S/C12H19NO2S2/c1-13-8-2-3-9(13)7-10(6-8)15-12(14)11-4-5-16-17-11/h8-11H,2-7H2,1H3/t8?,9?,10?,11-/m0/s1	CN1C2CCC1C[C@H](C2)OC(=O)[C@@H]1CCSS1				cas	14912-30-2;	;kegg	C10849;	;knapsack	C00002281;	;formula	C12H19NO2S2
chebi:121245				1-(3,4-dimethoxyphenyl)-3-[[2-(4-ethoxyphenyl)-1-oxoethyl]amino]thiourea		CCOC1=CC=C(C=C1)CC(=O)NNC(=S)NC2=CC(=C(C=C2)OC)OC	C19H23N3O4S	389.470	NXWPTXIEHDNRQT-UHFFFAOYSA-N	InChI=1S/C19H23N3O4S/c1-4-26-15-8-5-13(6-9-15)11-18(23)21-22-19(27)20-14-7-10-16(24-2)17(12-14)25-3/h5-10,12H,4,11H2,1-3H3,(H,21,23)(H2,20,22,27)		chebi:51681		lincs	LSM-32688;	;formula	C19H23N3O4S
chebi:102625				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		C22H29N5O4	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C	427.498	ORFROPTWDCALKP-MDOVXXIYSA-N	InChI=1S/C22H29N5O4/c1-14-10-25-15(2)13-31-19-9-16(26-21(28)18-11-23-7-8-24-18)5-6-17(19)22(29)27(3)12-20(14)30-4/h5-9,11,14-15,20,25H,10,12-13H2,1-4H3,(H,26,28)/t14-,15+,20-/m0/s1		chebi:24995		lincs	LSM-13972;	;formula	C22H29N5O4
chebi:68127				2-hydroxy-6-[2-(3,4-dihydroxyphenyl)-2-oxo-ethyl]benzoic acid		FIXMXSICQFRCLX-UHFFFAOYSA-N	InChI=1S/C15H12O6/c16-10-5-4-8(6-13(10)19)12(18)7-9-2-1-3-11(17)14(9)15(20)21/h1-6,16-17,19H,7H2,(H,20,21)	OC(=O)c1c(O)cccc1CC(=O)c1ccc(O)c(O)c1	288.25220	2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-6-hydroxybenzoic acid	C15H12O6		chebi:25389	chebi:76224		pmid	21650157;	;formula	C15H12O6;	;reaxys	21646957
chebi:10284				alpha-irone		Methyl-alpha-ionone	alpha-Irone	InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+	6-Methyl-alpha-ionone	Methyl alpha-ionone	JZQOJFLIJNRDHK-CMDGGOBGSA-N	(3E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one	alpha-Iron	CC1CC=C(C)C(\\C=C\\C(C)=O)C1(C)C	206.32390	C14H22O		chebi:51867	chebi:51689		cas	79-69-6;	;kegg	C09690;	;formula	C14H22O;	;beilstein	1343498;	;pmid	18031907;	;knapsack	C00003153;	;reaxys	1343498
chebi:70339				(22E,24R)-ergosta-5alpha,6alpha-epoxide-8,22-diene-3beta,7alpha-diol		(3beta,5alpha,6alpha,7alpha,22E)-5,6-epoxyergosta-8,22-diene-3,7-diol	428.64720	CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]11O[C@H]1[C@H]3O	C28H44O3	InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-21,24-25,29-30H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,21-,24-,25-,26+,27+,28-/m0/s1	PCIZFQVDNDHRPP-WOIVZMLFSA-N		chebi:32955	chebi:36836		pmid	21043476	21226488;	;formula	C28H44O3;	;reaxys	54087
chebi:36055				furoic acid		furoic acids		chebi:25384		formula	
chebi:95698				N-[[(4R,5R)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@H](C)CO	FRFGYBSWUNYCIP-XJGOYTCSSA-N	C30H32FN3O5S	InChI=1S/C30H32FN3O5S/c1-21-18-34(22(2)20-35)40(37,38)29-11-9-23(8-10-25-6-4-5-7-26(25)31)16-27(29)39-28(21)19-33(3)30(36)17-24-12-14-32-15-13-24/h4-7,9,11-16,21-22,28,35H,17-20H2,1-3H3/t21-,22-,28+/m1/s1	565.658				lincs	LSM-7077;	;formula	C30H32FN3O5S
chebi:499903				2-amino-6-methylpyrimidin-4(3H)-one						formula	
chebi:97347				N-[(1S,3S,4aS,9aR)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C28H32N2O7/c31-14-25-27-21(12-19(36-25)13-26(32)29-17-4-2-1-3-5-17)20-11-18(7-9-22(20)37-27)30-28(33)16-6-8-23-24(10-16)35-15-34-23/h6-11,17,19,21,25,27,31H,1-5,12-15H2,(H,29,32)(H,30,33)/t19-,21-,25-,27+/m0/s1	VAJXXPPWCPTEHE-GCMLAXDWSA-N	508.564	C1CCC(CC1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	C28H32N2O7				lincs	LSM-8726;	;formula	C28H32N2O7
chebi:47832				(2S,5R)-methionine sulfoximine		CS(=N)(=O)CC[C@H](N)C(O)=O	(2S,5R)-2-amino-4-(S-methylsulfonimidoyl)butanoic acid	InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11+/m0/s1	(R-(R*,S*))-S-(3-amino-3-carboxypropyl)-S-methylsulphoximide	180.22646	C5H12N2O3S	SXTAYKAGBXMACB-AQPAIEDISA-N		chebi:28490		cas	21752-31-8;	;beilstein	4132527;	;formula	C5H12N2O3S
chebi:94360				cobalt(3+) [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1S,2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate cyanide		1356.376	FDJOLVPMNUYSCM-WDJKBINPSA-M	CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@H]5[C@]6([C@@]([C@@H](C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]	C63H89CoN14O14P	InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56+,57+,59-,60+,61+,62+;;/m1../s1		chebi:33906		lincs	LSM-5024;	;formula	C63H89CoN14O14P
chebi:94023				3-[2-(1-adamantyl)ethylsulfamoyl]-N-phenylbenzamide		C25H30N2O3S	438.584	RVOGIHDWXHIJKV-UHFFFAOYSA-N	InChI=1S/C25H30N2O3S/c28-24(27-22-6-2-1-3-7-22)21-5-4-8-23(14-21)31(29,30)26-10-9-25-15-18-11-19(16-25)13-20(12-18)17-25/h1-8,14,18-20,26H,9-13,15-17H2,(H,27,28)	C1C2CC3(CC1CC(C3)C2)CCNS(=O)(=O)C4=CC=CC(=C4)C(=O)NC5=CC=CC=C5		chebi:22702		lincs	LSM-4616;	;formula	C25H30N2O3S
chebi:28389		chebi:434	chebi:18766		[3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine		ON1C(CS)C(C[C@H]1C(=O)NCC(O)=O)c1ccc2OCOc2c1	(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine	InChI=1S/C15H18N2O6S/c18-14(19)5-16-15(20)10-4-9(11(6-24)17(10)21)8-1-2-12-13(3-8)23-7-22-12/h1-3,9-11,21,24H,4-7H2,(H,16,20)(H,18,19)/t9?,10-,11?/m0/s1	354.37800	C15H18N2O6S	4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(sulfanylmethyl)-L-prolylglycine	IFPDMYFQTNXKKD-YVNMAJEFSA-N		chebi:46761	chebi:16180		kegg	C01313;	;formula	C15H18N2O6S
chebi:3005				belladine		C19H25NO3	Belladine	COc1ccc(CCN(C)Cc2ccc(OC)c(OC)c2)cc1	InChI=1S/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3	LTXRLUQBZWBCGH-UHFFFAOYSA-N	315.40674	N-(3,4-dimethoxybenzyl)-2-(4-methoxyphenyl)-N-methylethanamine		chebi:25235	chebi:51681		cas	501-06-4;	;kegg	C08518;	;formula	C19H25NO3;	;beilstein	2817513;	;reaxys	2817513;	;knapsack	C00001562;	;pmid	22312717	21615016
chebi:2964				BO 2727		BO 2727	C18H29N3O5S.HCl.H2O				cas	149882-71-3;	;kegg	D01058;	;formula	C18H29N3O5S.HCl.H2O
chebi:117532				2-[(1R,3R,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		C28H35N3O6	COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5	DFSRPXMSRAMRJF-IIKILRQQSA-N	509.595	InChI=1S/C28H35N3O6/c1-35-23-9-5-2-6-17(23)15-29-26(33)14-20-13-22-21-12-19(31-28(34)30-18-7-3-4-8-18)10-11-24(21)37-27(22)25(16-32)36-20/h2,5-6,9-12,18,20,22,25,27,32H,3-4,7-8,13-16H2,1H3,(H,29,33)(H2,30,31,34)/t20-,22+,25-,27-/m1/s1				lincs	LSM-28981;	;formula	C28H35N3O6
chebi:59763				N-(5'-phosphonatopyridoxyl)-L-alaninate(2-)		C[C@H]([NH2+]Cc1c(COP([O-])([O-])=O)c[nH+]c(C)c1[O-])C([O-])=O	C11H15N2O7P	WACJCHFWJNNBPR-ZETCQYMHSA-L	318.21980	InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/p-2/t7-/m0/s1	N-(5'-phosphonatopyridoxyl)-L-alaninate dianion	(2S)-2-[({2-methyl-3-oxido-5-[(phosphonatooxy)methyl]pyridinium-4-yl}methyl)azaniumyl]propanoate	PPL-L-alanine(1-)	PPL-L-alanine	PPL-L-alanine anion				pmid	16790434;	;formula	C11H15N2O7P
chebi:130062				cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-[(3-methoxyphenyl)methyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		461.554	QZBQBHRMKOJOLZ-HSZRJFAPSA-N	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)CC5=CC(=CC=C5)OC)C(=O)C6CC6)CO	InChI=1S/C27H31N3O4/c1-33-19-5-3-4-17(10-19)12-29-14-27(15-29)16-30(26(32)18-6-7-18)23(13-31)25-24(27)21-9-8-20(34-2)11-22(21)28-25/h3-5,8-11,18,23,28,31H,6-7,12-16H2,1-2H3/t23-/m1/s1	C27H31N3O4				lincs	LSM-41613;	;formula	C27H31N3O4
chebi:71735				phosphatidylethanolamine 38:2 zwitterion		772.0868	phosphatidylethanolamine(38:2)	C43H82NO8P	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PE 38:2	PE(38:2)		chebi:64612		formula	C43H82NO8P
chebi:30847				3-furoate		IHCCAYCGZOLTEU-UHFFFAOYSA-M	[O-]C(=O)c1ccoc1	furan-3-carboxylate	111.07552	InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)/p-1	C5H3O3		chebi:36056		gmelin	675134;	;formula	C5H3O3
chebi:126141				1-cyclohexyl-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C32H46N4O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO	VLYSFBPSHIXFSY-ZRLASMASSA-N	InChI=1S/C32H46N4O5/c1-22-18-36(23(2)21-37)31(38)17-25-16-27(34-32(39)33-26-8-6-5-7-9-26)12-15-29(25)41-30(22)20-35(3)19-24-10-13-28(40-4)14-11-24/h10-16,22-23,26,30,37H,5-9,17-21H2,1-4H3,(H2,33,34,39)/t22-,23-,30-/m0/s1	566.733				lincs	LSM-37708;	;formula	C32H46N4O5
chebi:124754				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-thiophenesulfonamide		VFSZYRACWGUUJQ-YZIHRLCOSA-N	563.775	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CS3)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	C28H41N3O5S2	InChI=1S/C28H41N3O5S2/c1-20-16-31(21(2)19-32)27(33)15-23-14-24(29-38(34,35)28-10-7-13-37-28)11-12-25(23)36-26(20)18-30(3)17-22-8-5-4-6-9-22/h7,10-14,20-22,26,29,32H,4-6,8-9,15-19H2,1-3H3/t20-,21+,26-/m1/s1		chebi:35358		lincs	LSM-36196;	;formula	C28H41N3O5S2
chebi:51461				SYBR Green I		509.72800	CGNLCCVKSWNSDG-UHFFFAOYSA-N	2-{(E)-[2-{[3-(dimethylamino)propyl](propyl)amino}-1-phenylquinolin-4(1H)-ylidene]methyl}-3-methyl-1,3-benzothiazol-3-ium	CCCN(CCCN(C)C)C1=C/C(=C\\c2sc3ccccc3[n+]2C)c2ccccc2N1c1ccccc1	2-{[3-(dimethylamino)propyl](propyl)amino}-4-[(E)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-phenylquinolinium	(E)-2-((2-((3-(dimethylamino)propyl)(propyl)amino)-1-phenylquinolin-4(1H)-ylidene)methyl)-3-methylbenzo[d]thiazol-3-ium	C32H37N4S	InChI=1S/C32H37N4S/c1-5-20-35(22-13-21-33(2)3)31-23-25(24-32-34(4)29-18-11-12-19-30(29)37-32)27-16-9-10-17-28(27)36(31)26-14-7-6-8-15-26/h6-12,14-19,23-24H,5,13,20-22H2,1-4H3/q+1	2-[N-(3-dimethylaminopropyl)-N-propylamino]-4-[2,3-dihydro-3-methyl-(benzo-1,3-thiazol-2-yl)-methylidene]-1-phenyl-quinolinium		chebi:32876		cas	163795-75-3;	;beilstein	9883000;	;formula	C32H37N4S
chebi:61843				\{4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Glcp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->\}n		C45H76N2O33	{4)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Glc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1->}n	1173.07850	{4)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-glucosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->}n	S. pneumoniae type VII capsular polysaccharide				pmid	18378894;	;formula	C45H76N2O33
chebi:70664				(2S)-5,7-dihydroxy-6,8-dimethylflavanone		demethoxymatteucinol	(2S)-5,7-dihydroxy-6,8-dimethyl-2-phenyl-2,3-dihydro-4H-chromen-4-one	(2S)-2,3-dihydro-5,7-dihydroxy-6,8-dimethyl-2-phenyl-4H-1-benzopyran-4-one	284.30650	HAIHGFWQOPJMPV-ZDUSSCGKSA-N	6,8-dimethylpinocembrin	C17H16O4	Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1ccccc1	(-)-demethoxymatteucinol	InChI=1S/C17H16O4/c1-9-15(19)10(2)17-14(16(9)20)12(18)8-13(21-17)11-6-4-3-5-7-11/h3-7,13,19-20H,8H2,1-2H3/t13-/m0/s1		chebi:38749		cas	56297-79-1;	;pmid	20886838;	;formula	C17H16O4;	;reaxys	1290952
chebi:90053				TG(16:1(9Z)/16:1(9Z)/18:0)[iso3]		O(C(=O)CCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\\CCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCC	TAG(16:1n7/16:1n7/18:0)	Tracylglycerol(16:1/16:1/18:0)	TG(50:2)	Triacylglycerol	TG(16:1w7/16:1w7/18:0)	Tracylglycerol(50:2)	(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl octadecanoate	1-Palmitoleoyl-2-palmitoleoyl-3-stearoyl-glycerol	TG(16:1n7/16:1n7/18:0)	TAG(16:1w7/16:1w7/18:0)	QEZWFCZNHWUARW-XQCAQTCHSA-N	Tracylglycerol(16:1n7/16:1n7/18:0)	InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h20-21,23-24,50H,4-19,22,25-49H2,1-3H3/b23-20-,24-21-/t50-/m1/s1	C53H98O6	TAG(50:2)	TAG(16:1/16:1/18:0)	831.344	Triglyceride	TG(16:1/16:1/18:0)	Tracylglycerol(16:1w7/16:1w7/18:0)		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05430;	;metacyc	Triacylglycerols;	;formula	C53H98O6;	;pmid	20671299
chebi:78559				(2S,3S)-3-hydroxy-2-methylbutanoate		VEXDRERIMPLZLU-IMJSIDKUSA-M	(2S)-methyl-(3S)-hydroxybutanoate	(2S,3S)-3-hydroxy-2-methylbutyrate	InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1/t3-,4-/m0/s1	(2S,3S)-3-hydroxy-2-methylbutanoate	117.12370	C5H9O3	C[C@H](O)[C@H](C)C([O-])=O		chebi:78554		formula	C5H9O3
chebi:84868				omega-hydroxyhentriacontanoic acid		482.82220	C31H62O3	31-hydroxyhentriacontanoic acid	InChI=1S/C31H62O3/c32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)34/h32H,1-30H2,(H,33,34)	OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	BSCSQRJIOHAREW-UHFFFAOYSA-N		chebi:10615		formula	C31H62O3
chebi:115305				1-(3-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33FN4O4	InChI=1S/C25H33FN4O4/c1-16-13-29(3)17(2)15-34-22-10-9-20(12-21(22)24(31)30(4)14-23(16)33-5)28-25(32)27-19-8-6-7-18(26)11-19/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17-,23+/m0/s1	BCUUTPUMPAWJAT-HKARXFIJSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C	472.553		chebi:24995		lincs	LSM-26762;	;formula	C25H33FN4O4
chebi:31190				alminoprofen		2-{4-[(2-methylprop-2-en-1-yl)amino]phenyl}propanoic acid	alminoprofeno	2-{4-[(2-methylprop-2-en-1-yl)amino]phenyl}propionic acid	2-(4-((2-Methylallyl)amino)phenyl)propansaeure	alminoprofen	Minalfen	acide (methallylamino-4 phenyl)-2 propionique	alpha-methyl-4-[(2-methyl-2-propenyl)amino]benzeneacetic acid	219.27960	BRN 2373633	alminoprofenum	CC(C(O)=O)c1ccc(NCC(C)=C)cc1	InChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)	EB 382	EB-382	p-((2-methylallyl)amino)hydratropic acid	FPHLBGOJWPEVME-UHFFFAOYSA-N	p-((2-Methylallyl)amino)hydratropic acid	alminoprofene	C13H17NO2		chebi:33709	chebi:25384		wikipedia	Alminoprofen;	;kegg	D01513;	;formula	C13H17NO2;	;cas	39718-89-3;	;patent	FR2137211	US3957850;	;pmid	9933032	24036363	1783327	4066887	2076851	23306154
chebi:116781				3-(3,4,5-trimethoxyphenyl)-2-propenoic acid [2-oxo-2-(2-phenylethylamino)ethyl] ester		COC1=CC(=CC(=C1OC)OC)C=CC(=O)OCC(=O)NCCC2=CC=CC=C2	MWDAWGRNAJTQCS-UHFFFAOYSA-N	399.438	C22H25NO6	InChI=1S/C22H25NO6/c1-26-18-13-17(14-19(27-2)22(18)28-3)9-10-21(25)29-15-20(24)23-12-11-16-7-5-4-6-8-16/h4-10,13-14H,11-12,15H2,1-3H3,(H,23,24)		chebi:24689		lincs	LSM-28233;	;formula	C22H25NO6
chebi:15243				threonate		C4H7O5	threonate		chebi:49061		formula	C4H7O5
chebi:118144				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[3-(4-morpholinyl)propylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		395.494	C1CC(C1)C(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCCCN3CCOCC3	C20H33N3O5	AGYKQGZRDSIEQP-RCCFBDPRSA-N	InChI=1S/C20H33N3O5/c24-14-18-17(22-20(26)15-3-1-4-15)6-5-16(28-18)13-19(25)21-7-2-8-23-9-11-27-12-10-23/h5-6,15-18,24H,1-4,7-14H2,(H,21,25)(H,22,26)/t16-,17+,18+/m0/s1				lincs	LSM-29593;	;formula	C20H33N3O5
chebi:103552				1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		577.757	HPPNONYMLIWSNI-GIRPNKPCSA-N	C30H51N5O6	InChI=1S/C30H51N5O6/c1-19(2)31-29(38)33-24-12-13-26-25(15-24)28(37)35(22(6)18-36)16-21(5)27(17-34(8)30(39)32-20(3)4)40-14-10-9-11-23(7)41-26/h12-13,15,19-23,27,36H,9-11,14,16-18H2,1-8H3,(H,32,39)(H2,31,33,38)/t21-,22+,23-,27-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14896;	;formula	C30H51N5O6
chebi:85694				diacylglycerol 34:1		C37H70O5	594.9487	diacylglycerol (34:1)	[*]OCC(CO[*])O[*]	DG(34:1)		chebi:18035		formula	C37H70O5
chebi:50583				3-hydroxyoctadecanoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	beta-Hydroxystearoyl-CoA	C39H70N7O18P3S	3-Hydroxystearoyl-CoA	WZMAIEGYXCOYSH-FWBOWLIOSA-N	CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-hydroxystearoyl-coenzyme A	beta-Hydroxystearyl-coa	InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27?,28-,32-,33-,34+,38-/m1/s1	1049.99676	3-Hydroxyoctadecanoyl-coenzyme A		chebi:20060	chebi:33184	chebi:85348		cas	42578-91-6;	;kegg	C16217;	;hmdb	HMDB12715;	;formula	C39H70N7O18P3S
chebi:7630				norgestrel		312.44582	WWYNJERNGUHSAO-UHFFFAOYSA-N	Norgestrel	CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C	17-ethynyl-17-hydroxy-18a-homoestr-4-en-3-one	norgestrel	Methylnorethindrone	norgestrelum	LD norgestrel	InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3	C21H28O2		chebi:47788	chebi:73477		cas	6533-00-2;	;kegg	C08153	D00954;	;formula	C21H28O2;	;drugbank	DB00506;	;beilstein	4149572;	;patent	US3959322	BE623844
chebi:74037				(11Z)-3-oxoicosa-11-enoyl-CoA		(11Z)-3-oxoicosa-11-enoyl-coenzyme A	(11Z)-3-oxoeicosa-11-enoyl-coenzyme A	1074.01700	(11Z)-3-ketoeicosa-11-enoyl-CoA	(11Z)-3-ketoeicosa-11-enoyl-coenzyme A	C41H70N7O18P3S	(11Z)-3-ketoicosa-11-enoyl-CoA	(11Z)-3-ketoicosa-11-enoyl-coenzyme A	CCCCCCCC\\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	ASKKPQKSCFYPPP-FVLDFCIYSA-N	InChI=1S/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h11-12,27-28,30,34-36,40,52-53H,4-10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b12-11-/t30-,34-,35-,36+,40-/m1/s1	(11Z)-3-oxoeicosa-11-enoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11Z)-3-oxoicos-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	3-oxo-(11Z)-eicos-11-enoyl-CoA		chebi:15489	chebi:51006	chebi:33184		metacyc	CPD-14300;	;formula	C41H70N7O18P3S
chebi:132205				5-O-phosphono-2-deoxyribosyl-(3->5)-2-deoxyribose		C10H20O13P2	AIWQBXPYUYKLDD-HMELBQQSSA-N	[(2R,3S,5S)-3-{[{[(2R,3S,5S)-3,5-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-5-hydroxyoxolan-2-yl]methyl dihydrogen phosphate	O(C[C@H]1O[C@@H](C[C@@H]1O)O)P(O[C@@H]2[C@H](O[C@@H](C2)O)COP(=O)(O)O)(=O)O	410.206	InChI=1S/C10H20O13P2/c11-5-1-9(12)21-7(5)3-20-25(17,18)23-6-2-10(13)22-8(6)4-19-24(14,15)16/h5-13H,1-4H2,(H,17,18)(H2,14,15,16)/t5-,6-,7+,8+,9-,10-/m0/s1	5-O-phosphono-2-deoxy-alpha-ribosyl-(3->5)-2-deoxy-alpha-ribose	dRibose5P_dRibose5P				pmid	22817898;	;formula	C10H20O13P2
chebi:125201				(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(7-hydroxy-4-oxo-1-benzopyran-3-yl)phenoxy]-2-oxanecarboxylic acid		C21H18O10	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O	430.362	InChI=1S/C21H18O10/c22-10-3-6-12-14(7-10)29-8-13(15(12)23)9-1-4-11(5-2-9)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1	ATUYSKUVHUPXBV-ZFORQUDYSA-N		chebi:2440		lincs	LSM-36668;	;formula	C21H18O10
chebi:57586				biotinate		InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-/m0/s1	biotinate anion	YBJHBAHKTGYVGT-ZKWXMUAHSA-M	biotin	5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate	[H][C@]12CS[C@@H](CCCCC([O-])=O)[C@@]1([H])NC(=O)N2	243.30300	C10H15N2O3S		chebi:35757		beilstein	10186323;	;metacyc	BIOTIN;	;formula	C10H15N2O3S
chebi:118834				1-(4-chlorophenyl)-3-[2-[(2R,5R,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]urea		SOXWEHYVEMBZTM-MISYRCLQSA-N	C1C[C@H]([C@H](O[C@H]1CCNC(=O)NC2=CC=C(C=C2)Cl)CO)NS(=O)(=O)C3=CC=C(C=C3)F	InChI=1S/C21H25ClFN3O5S/c22-14-1-5-16(6-2-14)25-21(28)24-12-11-17-7-10-19(20(13-27)31-17)26-32(29,30)18-8-3-15(23)4-9-18/h1-6,8-9,17,19-20,26-27H,7,10-13H2,(H2,24,25,28)/t17-,19-,20-/m1/s1	485.959	C21H25ClFN3O5S				lincs	LSM-30283;	;formula	C21H25ClFN3O5S
chebi:118997				N-[(2S,3R,6R)-6-[2-[4-(2-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridin-4-ylacetamide		InChI=1S/C23H26FN5O3/c24-19-4-2-1-3-18(19)21-14-29(28-27-21)12-9-17-5-6-20(22(15-30)32-17)26-23(31)13-16-7-10-25-11-8-16/h1-4,7-8,10-11,14,17,20,22,30H,5-6,9,12-13,15H2,(H,26,31)/t17-,20-,22-/m1/s1	WUPYLLMMUFNJPD-NQSCKRDGSA-N	C23H26FN5O3	439.484	C1C[C@H]([C@H](O[C@H]1CCN2C=C(N=N2)C3=CC=CC=C3F)CO)NC(=O)CC4=CC=NC=C4				lincs	LSM-30446;	;formula	C23H26FN5O3
chebi:78960				ascr#22		(12R)-12-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]tridecanoic acid	12R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tridecanoic acid	C19H36O6	InChI=1S/C19H36O6/c1-14(24-19-17(21)13-16(20)15(2)25-19)11-9-7-5-3-4-6-8-10-12-18(22)23/h14-17,19-21H,3-13H2,1-2H3,(H,22,23)/t14-,15+,16-,17-,19-/m1/s1	360.48550	LCCMRNZRAPDWCS-FSNPWBFUSA-N	C[C@H](CCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O		chebi:25384		smid	ascr%2322%0D;	;cas	1186217-43-5;	;pmid	19174521	22239548	22503501;	;formula	C19H36O6;	;reaxys	22233421
chebi:17500		chebi:12263	chebi:13980	chebi:20801	chebi:2293	chebi:58167		7alpha-hydroxycholesterol		OYXZMSRRJOYLLO-RVOWOUOISA-N	InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	cholest-5-ene-3beta,7alpha-diol	7alpha-Hydroxycholesterol	402.65294	Cholest-5-ene-3beta,7alpha-diol	C27H46O2	7alpha-hydroxycholesterol	7alpha-hydroxy-cholesterol				cas	566-26-7;	;kegg	C03594;	;formula	C27H46O2;	;lipid_maps_instance	LMST01010013
chebi:60949				alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-GlcNAc		alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	InChI=1S/C20H35NO16/c1-5(25)21-9-11(27)16(7(3-23)33-18(9)32)36-20-15(31)13(29)17(8(4-24)35-20)37-19-14(30)12(28)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13-,14-,15-,16-,17+,18?,19-,20+/m1/s1	Gal-alpha1,4Gal-beta1,4-GlcNAc	alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine	C20H35NO16	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O	P1	545.48900	(Gal)2 (GlcNAc)1	alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-GlcpNAc	QOITYCLKNIWNMP-ZLPWQWAFSA-N				kegg	G00439;	;pmid	17991151	12626386	17006649;	;formula	C20H35NO16
chebi:99770				N-[(1R,3S,4aR,9aS)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C26H29ClN2O5	InChI=1S/C26H29ClN2O5/c27-17-5-3-16(4-6-17)13-28-24(31)12-19-11-21-20-10-18(29-25(32)9-15-1-2-15)7-8-22(20)34-26(21)23(14-30)33-19/h3-8,10,15,19,21,23,26,30H,1-2,9,11-14H2,(H,28,31)(H,29,32)/t19-,21+,23+,26-/m0/s1	LDGCPXKMKGRZSF-RLCNXLTRSA-N	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	484.973				lincs	LSM-11149;	;formula	C26H29ClN2O5
chebi:90203				CTPB		554.128	N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxy-6-pentadecylbenzamide	C(=O)(C1=C(C=CC=C1CCCCCCCCCCCCCCC)OCC)NC2=CC=C(C(=C2)C(F)(F)F)Cl	C31H43ClF3NO2	InChI=1S/C31H43ClF3NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-24-19-17-20-28(38-4-2)29(24)30(37)36-25-21-22-27(32)26(23-25)31(33,34)35/h17,19-23H,3-16,18H2,1-2H3,(H,36,37)	OYBMVMAXKOGYDC-UHFFFAOYSA-N		chebi:35618	chebi:22702		lincs	LSM-37088;	;pmid	26365427	23770402;	;formula	C31H43ClF3NO2;	;reaxys	12644409
chebi:76535				[beta-GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)]n		966.98326	C39H66N8O20				kegg	C19695;	;formula	C39H66N8O20
chebi:34546				azithromycin dihydrate		SRMPHJKQVUDLQE-KUJJYQHYSA-N	Azitral	Misultina	(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside dihydrate	O.O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	Azimix	Azitroxil	InChI=1S/C38H72N2O12.2H2O/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28;;/h20-33,35,41-43,45-46H,15-19H2,1-14H3;2*1H2/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-;;/m1../s1	C38H72N2O12.2H2O	Azitrom	Tromix	Vinzam	Aciphar	Acitrocin	Azitrona Klonal	Azitromax	Sumamed	C38H76N2O14	Azidromic	Azitrix	Azitrox	Zitromax	785.01512				cas	117772-70-0;	;drugbank	DB00207;	;kegg	D02134;	;formula	C38H72N2O12.2H2O	C38H76N2O14
chebi:66050				5-hydroxyzerumbone		234.33400	NBVYFPSAUFQMAK-HNNGZUARSA-N	C15H22O2	InChI=1S/C15H22O2/c1-11-5-7-15(3,4)8-6-14(17)12(2)10-13(16)9-11/h5-6,8,10,13,16H,7,9H2,1-4H3/b8-6+,11-5+,12-10+	C\\C1=C/CC(C)(C)\\C=C\\C(=O)\\C(C)=C\\C(O)C1	5-hydroxy-2E,6E,9E-humulatrien-8-one	(2E,6E,10E)-4-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one		chebi:3992	chebi:35681		pmid	19298870	15997145;	;formula	C15H22O2;	;reaxys	10169836
chebi:37811				D-threo-L-galacto-octose		C8H16O8	D-threo-L-galacto-octose	ZEPAXLPHESYSJU-LVTNRUAJSA-N	240.20784	InChI=1S/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h1,3-8,10-16H,2H2/t3-,4-,5+,6+,7+,8+/m1/s1	[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C=O		chebi:33919		beilstein	1727766;	;formula	C8H16O8
chebi:109792				5-[(2-chlorophenoxy)methyl]-N-[(4-methoxyphenyl)methylideneamino]-2-furancarboxamide		COC1=CC=C(C=C1)C=NNC(=O)C2=CC=C(O2)COC3=CC=CC=C3Cl	InChI=1S/C20H17ClN2O4/c1-25-15-8-6-14(7-9-15)12-22-23-20(24)19-11-10-16(27-19)13-26-18-5-3-2-4-17(18)21/h2-12H,13H2,1H3,(H,23,24)	BQGDCUBBCXAHON-UHFFFAOYSA-N	384.814	C20H17ClN2O4		chebi:51683		lincs	LSM-21220;	;formula	C20H17ClN2O4
chebi:120789				4-phenyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione		SKHIDXWELBGNBE-UHFFFAOYSA-N	InChI=1S/C13H11N3S2/c17-13-15-14-12(9-11-7-4-8-18-11)16(13)10-5-2-1-3-6-10/h1-8H,9H2,(H,15,17)	C13H11N3S2	273.379	C1=CC=C(C=C1)N2C(=NNC2=S)CC3=CC=CS3				lincs	LSM-32231;	;formula	C13H11N3S2
chebi:88689				4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide		KRZPFELARLSRKT-UHFFFAOYSA-N	InChI=1S/C18H26O12/c19-9(5-8-1-3-10(20)11(21)6-8)2-4-12(22)28-7-29-18-15(25)13(23)14(24)16(30-18)17(26)27/h1,3,6,9,13-21,23-27H,2,4-5,7H2	434.393	{[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate	C=1(C=C(C=CC1O)CC(CCC(OCOC2C(C(C(C(O2)C(O)O)O)O)O)=O)O)O	C18H26O12				hmdb	HMDB59972;	;pmid	22827565;	;formula	C18H26O12
chebi:123119				2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)OC	LRUFLDYNMXBWAO-QDFMMOOJSA-N	321.369	InChI=1S/C17H23NO5/c1-18(2)10-4-5-14-12(6-10)13-7-11(8-16(20)21-3)22-15(9-19)17(13)23-14/h4-6,11,13,15,17,19H,7-9H2,1-3H3/t11-,13-,15+,17+/m0/s1	C17H23NO5				lincs	LSM-34561;	;formula	C17H23NO5
chebi:110686				2-[[(5S,6R,9S)-14-acetamido-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]methyl]benzoic acid		InChI=1S/C27H35N3O6/c1-17-13-30(14-20-8-6-7-9-22(20)27(33)34)18(2)16-36-24-12-21(28-19(3)31)10-11-23(24)26(32)29(4)15-25(17)35-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)(H,33,34)/t17-,18+,25-/m1/s1	497.584	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3C(=O)O	C27H35N3O6	WQHRELCCFAZVAH-FUMQJTLXSA-N		chebi:24995		lincs	LSM-22131;	;formula	C27H35N3O6
chebi:51585				metallophthalocyanine		Metall-Phthalocyanin	c1ccc2c(c1)C1=Nc3n4c(N=C5c6ccccc6C6=[N]5*44[N]1=C2N=c1n4c(=N6)c2ccccc12)c1ccccc31	512.52300	C32H16N8				formula	C32H16N8
chebi:120901				[4-(2,3-dimethylphenyl)-1-piperazinyl]-(3,4,5-trimethoxyphenyl)methanone		InChI=1S/C22H28N2O4/c1-15-7-6-8-18(16(15)2)23-9-11-24(12-10-23)22(25)17-13-19(26-3)21(28-5)20(14-17)27-4/h6-8,13-14H,9-12H2,1-5H3	C22H28N2O4	CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)C	384.470	HACLGAXVNPAGBB-UHFFFAOYSA-N				lincs	LSM-32344;	;formula	C22H28N2O4
chebi:60223				Ac-Asp-N(6)-[4-(trifluoromethyl)benzoyl]-KATIGFEVQEE		1579.58250	InChI=1S/C69H97F3N14O25/c1-8-34(4)55(85-67(109)56(36(6)87)86-57(99)35(5)76-59(101)41(79-64(106)47(31-53(97)98)77-37(7)88)16-12-13-29-74-58(100)39-17-19-40(20-18-39)69(70,71)72)65(107)75-32-49(90)78-46(30-38-14-10-9-11-15-38)63(105)81-44(23-27-51(93)94)62(104)84-54(33(2)3)66(108)82-42(21-25-48(73)89)60(102)80-43(22-26-50(91)92)61(103)83-45(68(110)111)24-28-52(95)96/h9-11,14-15,17-20,33-36,41-47,54-56,87H,8,12-13,16,21-32H2,1-7H3,(H2,73,89)(H,74,100)(H,75,107)(H,76,101)(H,77,88)(H,78,90)(H,79,106)(H,80,102)(H,81,105)(H,82,108)(H,83,103)(H,84,104)(H,85,109)(H,86,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,110,111)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1	N-acetyl-L-alpha-aspartyl-N(6)-[4-(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	N-acetyl-L-alpha-aspartyl-N(6)-[4-(trifluoromethyl)benzoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccc(cc1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	N-ethanoyl-L-alpha-aspartyl-N(6)-[4-(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	N-acetyl-L-alpha-aspartyl-N(6)-[4-(trifluoroformyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	C69H97F3N14O25	N-acetyl-L-alpha-aspartyl-N(6)-{[4-(trifluoromethyl)phenyl]carbonyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	UZOKZJFZUWONIM-NWJDGMQSSA-N		chebi:15841	chebi:46895		pmid	11509645;	;formula	C69H97F3N14O25
chebi:119765				(4-bromo-2,5-dimethyl-3-pyrazolyl)-(2,3-dihydroindol-1-yl)methanone		C14H14BrN3O	CC1=NN(C(=C1Br)C(=O)N2CCC3=CC=CC=C32)C	InChI=1S/C14H14BrN3O/c1-9-12(15)13(17(2)16-9)14(19)18-8-7-10-5-3-4-6-11(10)18/h3-6H,7-8H2,1-2H3	SDCXDURISJTESF-UHFFFAOYSA-N	320.185		chebi:46867		lincs	LSM-31209;	;formula	C14H14BrN3O
chebi:123444				1-(4-chlorophenyl)-6-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thio]-2H-pyrazolo[3,4-d]pyrimidin-4-one		451.930	C22H18ClN5O2S	InChI=1S/C22H18ClN5O2S/c23-15-7-9-16(10-8-15)28-20-17(12-24-28)21(30)26-22(25-20)31-13-19(29)27-11-3-5-14-4-1-2-6-18(14)27/h1-2,4,6-10,12,24H,3,5,11,13H2	XORMCTHDSXXHCH-UHFFFAOYSA-N	C1CC2=CC=CC=C2N(C1)C(=O)CSC3=NC(=O)C4=CNN(C4=N3)C5=CC=C(C=C5)Cl				lincs	LSM-34886;	;formula	C22H18ClN5O2S
chebi:87393		chebi:43057	chebi:87439		hexan-1-ol		hexan-1-ol	C6H14O	1-Hydroxyhexane	ZSIAUFGUXNUGDI-UHFFFAOYSA-N	InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3	CCCCCCO	102.17480	hexanol	n-Hexyl alcohol	1-Hexyl alcohol	Caproic alcohol		chebi:15734		wikipedia	1-Hexanol;	;pdbechem	HE2;	;hmdb	HMDB12971;	;formula	C6H14O	102.17480;	;cas	111-27-3;	;pmid	24508043	24634069;	;reaxys	969167
chebi:4613				dimethyl telluride		C2H6Te	InChI=1S/C2H6Te/c1-3-2/h1-2H3	dimethyltellane	TeMe2	157.66904	YMUZFVVKDBZHGP-UHFFFAOYSA-N	dimethyltellurium	Dimethyltelluride	Dimethyl telluride	dimethyl telluride	C[Te]C				wikipedia	Dimethyl_telluride;	;cas	593-80-6;	;kegg	C02677;	;formula	C2H6Te;	;gmelin	1480;	;beilstein	1696849;	;pmid	9096851	5079352;	;reaxys	1696849
chebi:66756				phoyunbene D		286.32240	3-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5-methoxyphenol	COc1cc(O)cc(\\C=C\\c2cccc(OC)c2OC)c1	trans-3-hydroxy-2',3',5-trimethoxystilbene	InChI=1S/C17H18O4/c1-19-15-10-12(9-14(18)11-15)7-8-13-5-4-6-16(20-2)17(13)21-3/h4-11,18H,1-3H3/b8-7+	JTNSCGPJCOQOIF-BQYQJAHWSA-N	C17H18O4		chebi:51683		pmid	16394543;	;formula	C17H18O4;	;reaxys	10266399
chebi:92309				4-amino-5-chloro-2-methoxy-N-[1-(phenylmethyl)-4-piperidinyl]benzamide		373.877	InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)	BVPWJMCABCPUQY-UHFFFAOYSA-N	COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3)Cl)N	C20H24ClN3O2				lincs	LSM-2375;	;formula	C20H24ClN3O2
chebi:78315				4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one		DCSCXTJOXBUFGB-UHFFFAOYSA-N	150.21760	C10H14O	4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one	InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3	CC1=CC(=O)C2CC1C2(C)C		chebi:3992	chebi:51689		cas	18309-32-5;	;kegg	C09913;	;knapsack	C00003067;	;formula	C10H14O
chebi:104841				N-[(3S,9S,10S)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C35H50N4O6	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4	LKIIRWUIYHEPDR-PXSDZQOHSA-N	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h13-18,20,24-26,28,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26-,32+/m0/s1	622.796		chebi:24995		lincs	LSM-16204;	;formula	C35H50N4O6
chebi:31082				2-hydroxy-6-oxonona-2,4,7-trienedioic acid		2-hydroxy-6-oxonona-2,4,7-triene-1,9-dioic acid	2-Hydroxy-6-ketononatrienedioate	2-hydroxy-6-oxonona-2,4,7-trienedioic acid	C9H8O6	WCJYZUFKKTYNLB-UHFFFAOYSA-N	InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)	[H]C(=CC([H])=C(O)C(O)=O)C(=O)C([H])=CC(O)=O	212.15622		chebi:49264		kegg	C12624;	;formula	C9H8O6
chebi:67996				Panaxjapyne C		InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h3,15-20H,1,4-7,10,13-14H2,2H3/t15-,16-,17-/m0/s1	C17H26O3	CC[C@H](O)C#CC#CC[C@H](O)[C@@H](O)CCCCCC=C	ZMNJVEQNPDFORU-ULQDDVLXSA-N	278.38650		chebi:17135		pmid	21417387;	;formula	C17H26O3
chebi:87614				4-hydroxypyridine		gamma-Hydroxypyridine	Oc1ccncc1	pyridin-4-ol	GCNTZFIIOFTKIY-UHFFFAOYSA-N	4-Pyridinol	C5H5NO	InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)	95.09930				cas	626-64-2;	;beilstein	105800;	;knapsack	C00007406;	;formula	C5H5NO;	;reaxys	105800
chebi:16685		chebi:20524	chebi:2016	chebi:12088		5-(3-carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylic acid		253.16512	5-(3-Carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylate	C10H7NO7	ATWKTZAAIUROID-UHFFFAOYSA-N	5-(3-carboxy-3-oxoprop-1-en-1-yl)-4,6-dihydroxypyridine-2-carboxylic acid	[H]C(=CC(=O)C(O)=O)c1c(O)cc(nc1O)C(O)=O	InChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)				kegg	C04826;	;formula	C10H7NO7
chebi:115371				1-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		PRQHOYZGRSXLAM-RZQQEMMASA-N	InChI=1S/C22H36N4O4/c1-7-10-23-22(28)24-17-8-9-19-18(11-17)21(27)26(5)13-20(29-6)15(2)12-25(4)16(3)14-30-19/h8-9,11,15-16,20H,7,10,12-14H2,1-6H3,(H2,23,24,28)/t15-,16+,20+/m0/s1	C22H36N4O4	420.546	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C)C		chebi:24995		lincs	LSM-26828;	;formula	C22H36N4O4
chebi:108691				1-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea		C32H46N4O5	InChI=1S/C32H46N4O5/c1-22-18-36(23(2)21-37)31(38)17-25-16-27(34-32(39)33-26-10-13-28(40-4)14-11-26)12-15-29(25)41-30(22)20-35(3)19-24-8-6-5-7-9-24/h10-16,22-24,30,37H,5-9,17-21H2,1-4H3,(H2,33,34,39)/t22-,23+,30+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	QTHBIZIZCLMCFV-HFZPWKHCSA-N	566.733				lincs	LSM-20090;	;formula	C32H46N4O5
chebi:76038				beta-D-rhamnofuranose		AFNUZVCFKQUDBJ-VFUOTHLCSA-N	164.15650	InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6-/m1/s1	6-deoxy-beta-D-mannofuranose	C[C@@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@H]1O	C6H12O5		chebi:76039		formula	C6H12O5
chebi:113954				2-fluoro-N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@@H](C)CO	InChI=1S/C30H33FN2O7S2/c1-21-18-33(22(2)20-34)42(37,38)30-16-13-24(10-9-23-11-14-25(39-4)15-12-23)17-27(30)40-28(21)19-32(3)41(35,36)29-8-6-5-7-26(29)31/h5-8,11-17,21-22,28,34H,18-20H2,1-4H3/t21-,22-,28-/m0/s1	C30H33FN2O7S2	616.724	YGCNTAWRLGQTMN-VPYPWEPUSA-N		chebi:35358		lincs	LSM-25386;	;formula	C30H33FN2O7S2
chebi:65156				Man-beta1-2-Ins-1-P-Cer(d18:0/24:0)(1-)		CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC	Man-beta1-2-Ins-1-P-Cer(d18:0/24:0)	(2S,3S)-3-hydroxy-2-(tetracosanoylamino)octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(beta-D-mannopyranosyloxy)cyclohexyl phosphate	GZIVPMFXRVKOKZ-YYMTZJTJSA-M	C54H105NO16P	InChI=1S/C54H106NO16P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(58)55-41(42(57)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-68-72(66,67)71-53-50(64)48(62)47(61)49(63)52(53)70-54-51(65)46(60)45(59)43(39-56)69-54/h41-43,45-54,56-57,59-65H,3-40H2,1-2H3,(H,55,58)(H,66,67)/p-1/t41-,42+,43+,45+,46-,47+,48+,49-,50+,51-,52+,53+,54-/m0/s1	1055.38240		chebi:64997		formula	C54H105NO16P
chebi:112993				3-(1,3-dimethyl-2-oxo-5-benzimidazolyl)-2-(2-fluorophenyl)-2-propenenitrile		307.322	CN1C2=C(C=C(C=C2)C=C(C#N)C3=CC=CC=C3F)N(C1=O)C	C18H14FN3O	JVNWNXCBLKEJCZ-UHFFFAOYSA-N	InChI=1S/C18H14FN3O/c1-21-16-8-7-12(10-17(16)22(2)18(21)23)9-13(11-20)14-5-3-4-6-15(14)19/h3-10H,1-2H3				lincs	LSM-24403;	;formula	C18H14FN3O
chebi:3153				Borrecapine		C20H24N2O	CC(C)=C[C@@H]1C[C@](C)(C=C)[C@@H](N1)C(=O)c1c[nH]c2ccccc12	InChI=1S/C20H24N2O/c1-5-20(4)11-14(10-13(2)3)22-19(20)18(23)16-12-21-17-9-7-6-8-15(16)17/h5-10,12,14,19,21-22H,1,11H2,2-4H3/t14-,19+,20+/m1/s1	308.418	ZSWYXBSEVUNDFU-UAOJZALGSA-N	Borrecapine				cas	66408-14-8;	;kegg	C09051;	;formula	C20H24N2O
chebi:74381				phosphatidylinositol 42:2(1-)		phosphatidylinositol(42:2)	C51H94O13P	PI 42:2	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	945.6431597	PI(42:2)		chebi:57880		formula	C51H94O13P
chebi:36645				2H-quinolizine		C9H9N	MHBPDRSACQBQET-UHFFFAOYSA-N	InChI=1S/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1,3-8H,2H2	C1C=CN2C=CC=CC2=C1	131.17450	2H-quinolizine		chebi:36620		formula	C9H9N
chebi:82141				Mephosfolan		InChI=1S/C8H16NO3PS2/c1-4-11-13(10,12-5-2)9-8-14-6-7(3)15-8/h7H,4-6H2,1-3H3/b9-8+	LTQSAUHRSCMPLD-CMDGGOBGSA-N	269.32100	CCOP(=O)(OCC)\\N=C1/SCC(C)S1	C8H16NO3PS2				cas	950-10-7;	;kegg	C19007;	;formula	C8H16NO3PS2
chebi:115670				N-(3-methylphenyl)-4-tetrazolo[1,5-a]quinoxalinamine		CC1=CC(=CC=C1)NC2=NC3=CC=CC=C3N4C2=NN=N4	InChI=1S/C15H12N6/c1-10-5-4-6-11(9-10)16-14-15-18-19-20-21(15)13-8-3-2-7-12(13)17-14/h2-9H,1H3,(H,16,17)	276.297	C15H12N6	PFJPWAHAOJVVLY-UHFFFAOYSA-N				lincs	LSM-27127;	;formula	C15H12N6
chebi:123973				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		IMDGVULVCKQBDZ-XTGAJNFRSA-N	C31H45N3O5	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,35H,10-12,17,19-21H2,1-6H3/t22-,23-,24-,29+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	539.707		chebi:24995		lincs	LSM-35415;	;formula	C31H45N3O5
chebi:35242				CDP-D-glucose		565.31714	cytidine 5'-[3-(D-glucopyranosyl) dihydrogen diphosphate]	C15H25N3O16P2	InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1	Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1	CGPHZDRCVSLMCF-RDKQLNKOSA-N				formula	C15H25N3O16P2
chebi:58854				7,8-dihydro-D-neopterin 2',3'-cyclic phosphate(1-)		7,8-dihydroneopterin 2',3'-cyclic phosphate	Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H]1COP([O-])(=O)O1	(4R)-4-[(S)-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)(hydroxy)methyl]-1,3,2-dioxaphospholan-2-olate 2-oxide	QXDMVWOCXHMTPE-XINAWCOVSA-M	316.18730	C9H11N5O6P	(4R)-4-[(S)-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)(hydroxy)methyl]-2-oxo-1,3,2lambda(5)-dioxaphospholan-2-olate	InChI=1S/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)/p-1/t4-,6+/m1/s1				formula	C9H11N5O6P
chebi:28720		chebi:5467	chebi:24380		glycogen (amylopectin chain)n		Glycogen amylopectin chain(n)	glycogen amylopectin chain(n)		chebi:24384		kegg	C05735
chebi:73159				pyrabactin		GJSDYQXOSHKOGX-UHFFFAOYSA-N	Brc1ccc(c2ccccc12)S(=O)(=O)NCc1ccccn1	C16H13BrN2O2S	377.25600	InChI=1S/C16H13BrN2O2S/c17-15-8-9-16(14-7-2-1-6-13(14)15)22(20,21)19-11-12-5-3-4-10-18-12/h1-10,19H,11H2		chebi:35358		wikipedia	Pyrabactin;	;formula	C16H13BrN2O2S;	;cas	419538-69-5;	;patent	US2010216643	US2011230350;	;reaxys	20607875;	;pmid	22131162	20729862	22854182	22579247	20554531	20630864	22576089	22505425
chebi:128227				3-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		C30H41N3O3	HTOXPRASVGCNJV-ZGIBFIJWSA-N	491.666	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)CC5CCOCC5	InChI=1S/C30H41N3O3/c1-31(2)30(35)26-7-5-6-25(18-26)23-8-10-24(11-9-23)29-27-20-32(19-22-12-16-36-17-13-22)14-3-4-15-33(27)28(29)21-34/h5-11,18,22,27-29,34H,3-4,12-17,19-21H2,1-2H3/t27-,28+,29+/m0/s1				lincs	LSM-39782;	;formula	C30H41N3O3
chebi:111404				2-chloro-N-[3-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl]benzamide		C25H20ClN3O2	C1=CC=C(C=C1)CCNC(=O)C(=CC2=CC(=CC=C2)NC(=O)C3=CC=CC=C3Cl)C#N	QDRCCHBMMLQUME-UHFFFAOYSA-N	429.899	InChI=1S/C25H20ClN3O2/c26-23-12-5-4-11-22(23)25(31)29-21-10-6-9-19(16-21)15-20(17-27)24(30)28-14-13-18-7-2-1-3-8-18/h1-12,15-16H,13-14H2,(H,28,30)(H,29,31)		chebi:22702		lincs	LSM-22860;	;formula	C25H20ClN3O2
chebi:109657				1-(2-furanylmethyl)-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione		CC1=CC=C(C=C1)CC2CC(=O)N(C2=O)CC3=CC=CO3	C17H17NO3	YOLUVGBTNHDCSC-UHFFFAOYSA-N	InChI=1S/C17H17NO3/c1-12-4-6-13(7-5-12)9-14-10-16(19)18(17(14)20)11-15-3-2-8-21-15/h2-8,14H,9-11H2,1H3	283.322				lincs	LSM-21085;	;formula	C17H17NO3
chebi:101260				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1-oxopropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,5-difluorophenyl)methyl]acetamide		InChI=1S/C21H28F2N2O5/c1-2-21(28)25-10-16(26)11-29-12-19-18(25)4-3-17(30-19)8-20(27)24-9-13-5-14(22)7-15(23)6-13/h5-7,16-19,26H,2-4,8-12H2,1H3,(H,24,27)/t16-,17+,18+,19-/m0/s1	426.455	LJZGTTWSAOWWCB-MANSERQUSA-N	C21H28F2N2O5	CCC(=O)N1C[C@@H](COC[C@H]2[C@H]1CC[C@@H](O2)CC(=O)NCC3=CC(=CC(=C3)F)F)O				lincs	LSM-12627;	;formula	C21H28F2N2O5
chebi:123143				N2-[2-(4-methylphenyl)-5-phenyl-3-pyrazolyl]benzene-1,2-diamine		340.422	PMUPQNIDIMQBFR-UHFFFAOYSA-N	C22H20N4	InChI=1S/C22H20N4/c1-16-11-13-18(14-12-16)26-22(24-20-10-6-5-9-19(20)23)15-21(25-26)17-7-3-2-4-8-17/h2-15,24H,23H2,1H3	CC1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=CC=C3)NC4=CC=CC=C4N				lincs	LSM-34585;	;formula	C22H20N4
chebi:31226				Apafant		Apafant	C22H22ClN5O2S				cas	105219-56-5;	;kegg	D01652;	;formula	C22H22ClN5O2S
chebi:90534				2-(4-\{(4-amino-3-methylphenyl)[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl\}anilino)benzene-1-sulfonate		2-(4-{(4-amino-3-methylphenyl)[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl}anilino)benzene-1-sulfonate	VOMZUJSUTZAURW-TXEARYQUSA-M	532.634	C=1(C(=CC=CC1)NC=2C=CC(=CC2)\\C(=C/3\\C=C/C(/C=C3)=N/C=4C=CC=CC4)\\C=5C=C(C(=CC5)N)C)S([O-])(=O)=O	C32H26N3O3S	InChI=1S/C32H27N3O3S/c1-22-21-25(15-20-29(22)33)32(23-11-16-27(17-12-23)34-26-7-3-2-4-8-26)24-13-18-28(19-14-24)35-30-9-5-6-10-31(30)39(36,37)38/h2-21,35H,33H2,1H3,(H,36,37,38)/p-1/b32-23-,34-27+		chebi:33554		formula	C32H26N3O3S
chebi:16375		chebi:12919	chebi:4111	chebi:41887	chebi:20921		D-cysteine		N[C@H](CS)C(O)=O	D-Amino-3-mercaptopropionic acid	(2S)-2-amino-3-mercaptopropanoic acid	(2S)-2-amino-3-sulfanylpropanoic acid	D-Cystein	121.15922	D-Zystein	XUJNEKJLAYXESH-UWTATZPHSA-N	C3H7NO2S	D-Cysteine	(S)-2-amino-3-mercaptopropanoic acid	D-CYSTEINE	InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1	DCY	D-cysteine		chebi:15356	chebi:16733		pdbechem	DCY;	;kegg	C00793;	;formula	C3H7NO2S;	;beilstein	1721407;	;ecmdb	ECMDB03417;	;reaxys	1721407;	;cas	921-01-7;	;hmdb	HMDB03417;	;knapsack	C00007323;	;gmelin	363236;	;drugbank	DB03201;	;ymdb	YMDB00913;	;pmid	13761469	24800864	23340406
chebi:122532				1-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		FGFJNWQPGUBCRY-MRUHUIDDSA-N	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C	448.557	InChI=1S/C23H36N4O5/c1-7-10-24-23(30)25-18-8-9-19-20(11-18)32-14-16(3)27(17(4)28)12-15(2)21(31-6)13-26(5)22(19)29/h8-9,11,15-16,21H,7,10,12-14H2,1-6H3,(H2,24,25,30)/t15-,16+,21-/m0/s1	C23H36N4O5		chebi:24995		lincs	LSM-33975;	;formula	C23H36N4O5
chebi:23103		chebi:3598		chitodextrin		C16H28N2O11	chitodextrins	Chitodextrin		chebi:23652		kegg	C00851;	;formula	C16H28N2O11
chebi:91559				2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]-1-oxo-5-isoquinolinyl]oxy]propanoic acid ethyl ester		InChI=1S/C23H24N2O6/c1-4-30-23(28)15(2)31-20-7-5-6-19-18(20)12-13-25(22(19)27)14-21(26)24-16-8-10-17(29-3)11-9-16/h5-13,15H,4,14H2,1-3H3,(H,24,26)	CFQXBSFRUQKYQA-UHFFFAOYSA-N	CCOC(=O)C(C)OC1=CC=CC2=C1C=CN(C2=O)CC(=O)NC3=CC=C(C=C3)OC	424.447	C23H24N2O6				lincs	LSM-1355;	;formula	C23H24N2O6
chebi:35661				car-3-ene		Delta(3)-carene	136.23404	3,7,7-trimethylbicyclo[4.1.0]hept-3-ene	CC1=CCC2C(C1)C2(C)C	3-carene	Delta-car-3-ene	car-3-ene	BQOFWKZOCNGFEC-UHFFFAOYSA-N	InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3	carene	C10H16				cas	13466-78-9;	;beilstein	1902766;	;formula	C10H16
chebi:93973				3-[(4-ethoxycarbonyl-4-phenyl-1-piperidinyl)methyl]benzoic acid		TVRJZAMNPMXVJJ-UHFFFAOYSA-N	C22H25NO4	InChI=1S/C22H25NO4/c1-2-27-21(26)22(19-9-4-3-5-10-19)11-13-23(14-12-22)16-17-7-6-8-18(15-17)20(24)25/h3-10,15H,2,11-14,16H2,1H3,(H,24,25)	CCOC(=O)C1(CCN(CC1)CC2=CC=CC(=C2)C(=O)O)C3=CC=CC=C3	367.439				lincs	LSM-4558;	;formula	C22H25NO4
chebi:99841				LSM-11220		560.728	INXMEFHWZGRULI-QFWOEDSFSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4CCCCC4)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C33H44N4O4/c1-22-18-37(23(2)20-38)32(39)31-30(27-16-10-11-17-28(27)36(31)4)26-15-9-8-12-24(26)21-41-29(22)19-35(3)33(40)34-25-13-6-5-7-14-25/h8-12,15-17,22-23,25,29,38H,5-7,13-14,18-21H2,1-4H3,(H,34,40)/t22-,23+,29+/m0/s1	C33H44N4O4		chebi:46867		lincs	LSM-11220;	;formula	C33H44N4O4
chebi:79801				7alpha-Methyl-4-pregnene-3,20-dione		328.48830	InChI=1S/C22H32O2/c1-13-11-15-12-16(24)7-9-21(15,3)19-8-10-22(4)17(14(2)23)5-6-18(22)20(13)19/h12-13,17-20H,5-11H2,1-4H3/t13-,17-,18+,19+,20+,21+,22-/m1/s1	C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3C(C)=O)[C@H]12	7alpha-Methylprogesterone	ZJTSNYHPKIGSEQ-WYVJSDDNSA-N	C22H32O2				kegg	C15299;	;formula	C22H32O2
chebi:77873				hydrogenobyrinate(4-)		C45H56N4O14	876.94670	MYMATQFDUQLSCD-IPUCCYEASA-J	hydrogenobyrinate	C\\C1=C2\\N[C@@](C)([C@@H]3[NH+]=C(\\C(C)=C4/[NH+]=C(/C=C5\\[NH+]=C1[C@@](C)(CC([O-])=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O	InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-4/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1		chebi:59140		formula	C45H56N4O14
chebi:34896				Normethandrolone		Normethandrone	288.425	17alpha-Methyl-19-nortestosterone	Methylestrenolone	InChI=1S/C19H28O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h11,14-17,21H,3-10H2,1-2H3/t14-,15+,16+,17-,18-,19-/m0/s1	Normethandrolone	C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C	ZXSWTMLNIIZPET-ZOFHRBRSSA-N	C19H28O2				cas	514-61-4;	;kegg	C14491;	;formula	C19H28O2
chebi:18723				nicotine		InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3	(+-)-nicotine	162.23160	(RS)-nicotine	Nikotin	3-(1-methylpyrrolidin-2-yl)pyridine	CN1CCCC1c1cccnc1	(+-)-3-(1-Methyl-2-pyrrolidinyl)pyridine	Nicotin	SNICXCGAKADSCV-UHFFFAOYSA-N	(R,S)-nicotine	C10H14N2				wikipedia	Nicotine;	;cas	22083-74-5;	;kegg	C16150;	;hmdb	HMDB14330;	;formula	C10H14N2;	;um-bbd_compid	c0468;	;beilstein	82111	82108;	;drugbank	DB00184;	;pmid	22129149	7564279	23117126	8545712	17498149	11801622	21636612	21822688	22218403	14715938	11818389	15313135	11682702	19100331	10751565	22331007	22448647	12700710	22589423	11559179	15960296	11471991	17167832	7807214	20528766	18311975	15707677	12965231	16496293	22770225	11192937	22585541	22855884	17206646	18380035	15183514	18383130	20338106	22792725	18922921	15961264	11719700	9450943	21945235	15894687	9203638	8764340	7566693	17438652	11714820	9621392	19465085	7896575	18077004	15458549	18651995	17942810	19287496	19389046	22573728	22529223	22930863	12197757	22377934	22459798	22935730	23108361	11860617	8156919	15251917	7097594	16950410;	;knapsack	C00002057;	;reaxys	82108
chebi:34789				hetacillin potassium		427.55900	QRSPJBLLJXVPDD-XFAPPKAWSA-M	InChI=1S/C19H23N3O4S.K/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10;/h5-9,11-13,16,20H,1-4H3,(H,25,26);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1	[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)c1ccccc1)C([O-])=O	potassium (2S,5R,6R)-6-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	potassium 6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-2,2-dimethylpenam-3alpha-carboxylate	C19H22KN3O4S	potassium 6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]penicillanate	C19H22N3O4S.K				beilstein	5403821;	;drugbank	DB00739;	;kegg	C13980	D02203;	;formula	C19H22KN3O4S	C19H22N3O4S.K;	;cas	5321-32-4
chebi:85721				diacylglycerol 28:0		diacylglycerol (28:0)	C31H60O5	DG(28:0)	[*]OCC(CO[*])O[*]	512.8051		chebi:18035		formula	C31H60O5
chebi:86031				(2E)-hexadecenoylcarnitine		C23H43NO4	CCCCCCCCCCCCC\\C=C\\C(=O)OC(CC([O-])=O)C[N+](C)(C)C	3-{[(2E)-hexadec-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate	InChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h17-18,21H,5-16,19-20H2,1-4H3/b18-17+	trans-2-Hexadecenoyl-carnitine	SOYNLLDADLOGAM-ISLYRVAYSA-N	397.59180		chebi:86032		hmdb	HMDB06317;	;formula	C23H43NO4
chebi:123901				1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C29H42N4O5	526.669	HNFJEPMYRFFBAZ-HRGDABNKSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CNC	InChI=1S/C29H42N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,34H,8-10,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21+,22+,27+/m0/s1		chebi:24995		lincs	LSM-35343;	;formula	C29H42N4O5
chebi:9522				theogallin		344.27084	O[C@@H]1C[C@](O)(C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)C(O)=O	(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexanecarboxylic acid	Theogallin	InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1	C14H16O10	LDPLFHGGZNSKDS-FTBFGRRBSA-N		chebi:37576	chebi:26878	chebi:25384		cas	17365-11-6;	;kegg	C10834;	;formula	C14H16O10;	;beilstein	2226689;	;pmid	17725856	17910815;	;knapsack	C00002676;	;reaxys	3169213
chebi:31912				nimetazepam		Erimin	CN1c2ccc(cc2C(=NCC1=O)c1ccccc1)[N+]([O-])=O	1,3-dihydro-1-methyl-7-nitro-5-phenyl-2H-1,4-benzodiazepin-2-one	Ro 5-3453	InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3	nimetazepamum	nimetazepam	295.29270	Dormalon	1-methylnitrazepam	methylnitrazepam	1-methyl-5-phenyl-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one	C16H13N3O3	GWUSZQUVEVMBPI-UHFFFAOYSA-N	1-methyl-7-nitro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one				wikipedia	Nimetazepam;	;lincs	LSM-5785;	;kegg	D01593;	;formula	C16H13N3O3;	;cas	2011-67-8;	;patent	US3141890	DE1816046	US3203990	US3109843	US3144439	US3121114	US3243427;	;pmid	7452466	23085494	2241855	1274372	6151222	23245766	1154804;	;reaxys	759813
chebi:108470				N-(4-bromo-2-fluorophenyl)-2-methyl-3-furancarboxamide		CC1=C(C=CO1)C(=O)NC2=C(C=C(C=C2)Br)F	PDARUEJJHMSXHN-UHFFFAOYSA-N	C12H9BrFNO2	InChI=1S/C12H9BrFNO2/c1-7-9(4-5-17-7)12(16)15-11-3-2-8(13)6-10(11)14/h2-6H,1H3,(H,15,16)	298.108				lincs	LSM-19846;	;formula	C12H9BrFNO2
chebi:100091				1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CCC(F)(F)F)C)OC)C	VNTQRTFIXZLISU-LLGFUMIMSA-N	502.571	C24H37F3N4O4	InChI=1S/C24H37F3N4O4/c1-6-10-28-23(33)29-18-7-8-19-20(12-18)35-15-17(3)31(11-9-24(25,26)27)13-16(2)21(34-5)14-30(4)22(19)32/h7-8,12,16-17,21H,6,9-11,13-15H2,1-5H3,(H2,28,29,33)/t16-,17+,21-/m1/s1		chebi:24995		lincs	LSM-11470;	;formula	C24H37F3N4O4
chebi:113926				LSM-25358		CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)S(=O)(=O)C3=CC=CC=C3F)C)[C@H](C)CO	C24H30FN3O5S	491.578	InChI=1S/C24H30FN3O5S/c1-5-8-18-11-19-23(26-12-18)33-21(16(2)13-28(24(19)30)17(3)15-29)14-27(4)34(31,32)22-10-7-6-9-20(22)25/h5-12,16-17,21,29H,13-15H2,1-4H3/t16-,17+,21+/m0/s1	HDXAYIIPFHKWCX-CSODHUTKSA-N		chebi:35358		lincs	LSM-25358;	;formula	C24H30FN3O5S
chebi:108045				[(3-bromo-2-oxo-6,7,8,9-tetrahydrodibenzofuran-1-ylidene)methylamino]thiourea		C14H14BrN3O2S	InChI=1S/C14H14BrN3O2S/c15-9-5-11-12(7-3-1-2-4-10(7)20-11)8(13(9)19)6-17-18-14(16)21/h5-6,17H,1-4H2,(H3,16,18,21)	C1CCC2=C(C1)C3=C(O2)C=C(C(=O)C3=CNNC(=S)N)Br	NAGUUXXXECUEJI-UHFFFAOYSA-N	368.250				lincs	LSM-19422;	;formula	C14H14BrN3O2S
chebi:16797		chebi:646	chebi:18635	chebi:11267		1-methylnicotinamide		N(1)-Methylnicotinamide	Trigonellinamide	InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1	C[n+]1cccc(c1)C(N)=O	1-Methylnicotinamide	3-carbamoyl-1-methylpyridinium	LDHMAVIPBRSVRG-UHFFFAOYSA-O	3-(Aminocarbonyl)-1-methylpyridinium	1-methylnicotinamide	1-methylnicotinamide cation	C7H9N2O	137.15920				cas	3106-60-3;	;kegg	C02918;	;hmdb	HMDB00699;	;formula	C7H9N2O;	;metacyc	CPD-396;	;reaxys	3540351;	;pmid	22770225
chebi:25799				oxopentanoic acid		oxovaleric acid	C5H8O3	oxopentanoic acid		chebi:59644		formula	C5H8O3
chebi:21777				N-myristoyl-glycine		N-(1-oxotetradecyl)glycine	(tetradecanoylamino)ethanoic acid	N-myristoyl-glycine		chebi:16180		formula	
chebi:81392				Cysteinyldopa		N[C@@H](CSc1cc(C[C@H](N)C(O)=O)cc(O)c1O)C(O)=O	316.33000	C12H16N2O6S	SXISMOAILJWTID-BQBZGAKWSA-N	5-S-Cysteinyl-DOPA	InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)/t6-,7-/m0/s1		chebi:33567		cas	19641-92-0;	;lincs	LSM-37225;	;kegg	C17935;	;formula	C12H16N2O6S
chebi:90394				(1R,2R,5S)-AH23848(1-)		(4Z)-7-[(1R,2R,5S)-5-[([1,1'-biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl]hept-4-enoate	IOFUFYLETVNNRF-OSAZKUMMSA-M	InChI=1S/C29H35NO5/c31-26-20-27(35-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-34-19-17-30/h1-5,8-9,12-15,25,27,29H,6-7,10-11,16-21H2,(H,32,33)/p-1/b2-1-/t25-,27-,29+/m0/s1	C29H34NO5	[C@H]1([C@H]([C@H](CC1=O)OCC2=CC=C(C=C2)C=3C=CC=CC3)CC/C=C\\CCC([O-])=O)N4CCOCC4	476.585		chebi:35902		formula	C29H34NO5
chebi:2625				amataine		Subssesiline	716.86458	methyl ent-6beta,21;8beta,2';6'beta,21'-triepoxy-17'-methoxy-2,3-didehydro-(7alphaC4'',3'beta)-3',4''-dihydro-2'H-spiro[aspidospermidine-7,5''-pyrido[1',2',3':1,2,3]aspidospermidine]-3-carboxylate	Amataine	RZBFPDQKWUWUCK-SFUBKHQQSA-N	C43H48N4O6	InChI=1S/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/t24-,30-,34-,35-,36+,37+,38+,39-,40+,41-,42+,43+/m0/s1	[H][C@]12C[C@]34CCO[C@@]3([H])CCN3CC[C@@]5(c6cccc(OC)c6N6C[C@@]7(C1)[C@@]([H])(O[C@]256)N1CC[C@@]25C(Nc6ccccc26)=C(C[C@@]2(CCO[C@@]72[H])[C@]15[H])C(=O)OC)[C@]43[H]	Grandifoline		chebi:35618	chebi:25248		kegg	C08433;	;formula	C43H48N4O6;	;cas	31148-60-4;	;pmid	25052206;	;knapsack	C00001684;	;reaxys	1070890
chebi:61829				3beta-hydroxy-5alpha-cholest-8(14)-en-15-one		(3beta,5alpha)-3-hydroxycholest-8(14)-en-15-one	3beta-hydroxy-5alpha-cholest-8(14)-en-15-one	400.63710	5alpha-cholest-8(14)-en-3-beta-ol-15-one	LINVVMHRTUSXHL-GGVPDPBRSA-N	colestolona	colestolonum	colestolone	15-oxo-5alpha-cholest-8(14)-en-3beta-ol	InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-20,22-23,28H,6-16H2,1-5H3/t18-,19+,20+,22+,23-,26+,27-/m1/s1	C27H44O2	[H][C@@]12CCC3=C4C(=O)C[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2	15-ketocholestene		chebi:36836	chebi:61834		cas	50673-97-7;	;lipid_maps_instance	LMST01010269;	;pmid	16341241	9779586	8033288	1542104;	;formula	C27H44O2;	;reaxys	3219975
chebi:30484				trihydridoselenium(.)		[SeH3](.)	ZRZOLKAWVAVVJM-UHFFFAOYSA-N	[H][Se]([H])[H]	lambda(4)-selanyl	H3Se(.)	trihydridoselenium(.)	H3Se	81.98382	InChI=1S/H3Se/h1H3				gmelin	647229;	;formula	H3Se
chebi:83913				N-tetracosadienoyl-(3-O-sulfo-D-galactosyl)sphingosine(1-)		N-(tetracosadienoyl)-(3-O-sulfo-D-galactosyl)-sphing-4-enine	887.2774	C24:2 galactosylceramide sulfate	C48H88NO11S	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC([*])=O	3-O-sulfo-D-galactosyl-N-tetracosadienoylsphing-4-enine(1-)		chebi:83875		formula	C48H88NO11S
chebi:53326				3,4-dihydroxymandelate		(3,4-dihydroxyphenyl)(hydroxy)acetate	183.13820	InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/p-1	RGHMISIYKIHAJW-UHFFFAOYSA-M	2-(3,4-dihydroxyphenyl)-2-hydroxyacetate	OC(C([O-])=O)c1ccc(O)c(O)c1	C8H7O5		chebi:36059		beilstein	10550858;	;reaxys	10550858;	;formula	C8H7O5
chebi:84427				1-heptadecanoyl-2-lauroyl-sn-glycero-3-phosphate(2-)		604.79680	1-heptadecanoyl-2-dodecanoyl-sn-glycero-3-phosphate	C32H61O8P	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCC	DFLKNYVXFOLAJS-SSEXGKCCSA-L	PA (17:0/12:0)(2-)	(2R)-2-(dodecanoyloxy)-3-(heptadecanoyloxy)propyl phosphate	InChI=1S/C32H63O8P/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-31(33)38-28-30(29-39-41(35,36)37)40-32(34)27-25-23-21-18-12-10-8-6-4-2/h30H,3-29H2,1-2H3,(H2,35,36,37)/p-2/t30-/m1/s1		chebi:64865		formula	C32H61O8P
chebi:123125				2-[(1R,3R,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	InChI=1S/C29H30FN3O6/c1-37-24-9-5-2-6-17(24)15-31-27(35)14-19-13-21-20-12-18(10-11-25(20)39-28(21)26(16-34)38-19)32-29(36)33-23-8-4-3-7-22(23)30/h2-12,19,21,26,28,34H,13-16H2,1H3,(H,31,35)(H2,32,33,36)/t19-,21-,26-,28+/m1/s1	C29H30FN3O6	QPCDPRLGXJQWSH-ACEAMVEQSA-N	535.565				lincs	LSM-34567;	;formula	C29H30FN3O6
chebi:35095				4-(dimethylamino)benzenediazonium tetrafluoroborate		4-(dimethylamino)benzenediazonium tetrafluoroborate(1-)	C8H10BF4N3	KLSVPEXDCDPIFD-UHFFFAOYSA-N	4-dimethylaminobenzenediazonium fluoroborate	DDF	4-(dimethylamino)benzenediazonium tetrafluoridoborate	InChI=1S/C8H10N3.BF4/c1-11(2)8-5-3-7(10-9)4-6-8;2-1(3,4)5/h3-6H,1-2H3;/q+1;-1	4-(dimethylamino)benzenediazonium tetrafluoroborate	p-N,N-(Dimethylamino)phenyldiazonium fluoroborate	F[B-](F)(F)F.CN(C)c1ccc(cc1)[N+]#N	4-diethylaminobenzenediazonium tetrafluoroborate	234.98983				cas	24564-52-1;	;beilstein	3795896;	;kegg	C13681;	;formula	C8H10BF4N3
chebi:96535				2-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		QUERDMQYNZTGQF-DFIYOIEZSA-N	InChI=1S/C28H29FN4O5S/c1-19-16-33(20(2)18-34)28(35)23-13-22(11-10-21-7-6-12-30-14-21)15-31-27(23)38-25(19)17-32(3)39(36,37)26-9-5-4-8-24(26)29/h4-9,12-15,19-20,25,34H,16-18H2,1-3H3/t19-,20+,25-/m0/s1	C28H29FN4O5S	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@H](C)CO	552.619		chebi:35358		lincs	LSM-7914;	;formula	C28H29FN4O5S
chebi:126282				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		584.630	RUOZLMFIBHXSJW-YHGPEZAFSA-N	InChI=1S/C31H35F3N4O4/c1-20-16-38(21(2)19-39)29(40)26-15-25(36-30(41)35-24-7-5-4-6-8-24)13-14-27(26)42-28(20)18-37(3)17-22-9-11-23(12-10-22)31(32,33)34/h4-15,20-21,28,39H,16-19H2,1-3H3,(H2,35,36,41)/t20-,21-,28+/m0/s1	C31H35F3N4O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-37848;	;formula	C31H35F3N4O4
chebi:99638				(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)OC)C(=O)N(C)C	FLZDWOWASDTEHK-RSUXDYMJSA-N	C29H35N3O4S	InChI=1S/C29H35N3O4S/c1-29(2,3)37(35)32-18-22-17-24(28(34)31(4)5)30-27(26(22)25(32)13-14-33)21-11-7-9-19(15-21)20-10-8-12-23(16-20)36-6/h7-12,15-17,25,33H,13-14,18H2,1-6H3/t25-,37-/m0/s1	521.673				lincs	LSM-11017;	;formula	C29H35N3O4S
chebi:38860				cis-decalin		cis-perhydronaphthalene	C10H18	138.24992	NNBZCPXTIHJBJL-AOOOYVTPSA-N	InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10+	cis-bicyclo[4.4.0]decane	cis-decahydronaphthalene	[H][C@@]12CCCC[C@]1([H])CCCC2	c-decahydronaphthalene	c-decalin	cis-decalin	(4as,8as)-decahydronaphthalene		chebi:38853		beilstein	1900822	6473987;	;cas	493-01-6;	;gmelin	1043060;	;formula	C10H18
chebi:108154				N-(4-methoxy-2-nitrophenyl)-3-[(2-methyl-1-oxopropyl)amino]benzamide		C18H19N3O5	InChI=1S/C18H19N3O5/c1-11(2)17(22)19-13-6-4-5-12(9-13)18(23)20-15-8-7-14(26-3)10-16(15)21(24)25/h4-11H,1-3H3,(H,19,22)(H,20,23)	357.361	LWQGHDIWAWMBHP-UHFFFAOYSA-N	CC(C)C(=O)NC1=CC=CC(=C1)C(=O)NC2=C(C=C(C=C2)OC)[N+](=O)[O-]		chebi:22702		lincs	LSM-19531;	;formula	C18H19N3O5
chebi:69154				pouogenin B		C36H56O8	LOUNPPZOBFGBQD-MQQGKSLRSA-N	616.82500	CC(=O)O[C@H](C\\C=C(/C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]1(C)OC(C)=O)\\C=C(/C)[C@H](C[C@@H]1C(C)=CCC(=O)C1(C)C)OC(C)=O	InChI=1S/C36H56O8/c1-22(13-16-31-35(9,10)33(41)18-19-36(31,11)44-27(6)39)12-15-28(42-25(4)37)20-24(3)30(43-26(5)38)21-29-23(2)14-17-32(40)34(29,7)8/h12,14,20,28-31,33,41H,13,15-19,21H2,1-11H3/b22-12+,24-20+/t28-,29-,30+,31+,33+,36+/m1/s1				pmid	22148280;	;formula	C36H56O8
chebi:84777				6-O-sulfonato-D-glucosamine		2-amino-2-deoxy-6-O-sulfonato-D-glucopyranose	N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@@H]1O	C6H12NO8S	InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/p-1/t2-,3-,4-,5-,6?/m1/s1	258.22700	MTDHILKWIRSIHB-IVMDWMLBSA-M		chebi:58958		pmid	22846255;	;formula	C6H12NO8S
chebi:125973				2-cyclopropyl-1-[(3R)-3-(2-hydroxyethyl)-6-[(4-methyl-1-piperazinyl)-oxomethyl]-4-[3-(3-pyridinyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone		InChI=1S/C31H35N5O3/c1-34-11-13-35(14-12-34)31(39)26-18-25-20-36(28(38)16-21-7-8-21)27(9-15-37)29(25)30(33-26)23-5-2-4-22(17-23)24-6-3-10-32-19-24/h2-6,10,17-19,21,27,37H,7-9,11-16,20H2,1H3/t27-/m1/s1	C31H35N5O3	QQJSYFVCSFLXNW-HHHXNRCGSA-N	CN1CCN(CC1)C(=O)C2=NC(=C3[C@H](N(CC3=C2)C(=O)CC4CC4)CCO)C5=CC=CC(=C5)C6=CN=CC=C6	525.642				lincs	LSM-37540;	;formula	C31H35N5O3
chebi:31312				Bucillamine		C7H13NO3S2	N-(2-Mercapto-2-methylpropionyl)-L-cysteine	Bucillamine				cas	65002-17-7;	;kegg	D01809;	;formula	C7H13NO3S2
chebi:90041				PS(18:0/20:4(8Z,11Z,14Z,17Z))		1-Stearoyl-2-eicsoic acid	[H][C@](COP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])(=O)O)(C(O)=O)N	Phosphatidylserine(18:0/20:4)	PSer(18:0/20:4)	PSer(38:4)	PSer(18:0/20:4w3)	Phosphatidylserine(38:4)	Phosphatidylserine(18:0/20:4w3)	1-Stearoyl-2-eicsoatetraenoyl-sn-glycero-3-phosphoserine	(2S)-2-amino-3-({hydroxy[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid	PS(18:0/20:4n3)	PS(18:0/20:4)	InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,40-41H,3-4,6,8-10,12,14-16,18,20-21,23,25-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,19-17-,24-22-/t40-,41+/m1/s1	Phosphatidylserine(18:0/20:4n3)	C44H78NO10P	PS(18:0/20:4w3)	PS(38:4)	812.066	PSer(18:0/20:4n3)	1-Stearoyl-2-eicsoate	IULWELDCBXQXED-DWOSIAKHSA-N		chebi:18303		wikipedia	Lecithin;	;hmdb	HMDB10165;	;metacyc	L-1-PHOSPHATIDYL-SERINE;	;formula	C44H78NO10P;	;pmid	20671299
chebi:95036				LSM-6275		DQMOSRDZWQSBHC-UHFFFAOYSA-N	InChI=1S/C11H19N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h4-5,7-11,13H,2-3,6,14H2,1H3	C11H19N3O	209.288	CCCC=CCC=CC=CC=NN[NH2+][O-]				lincs	LSM-6275;	;formula	C11H19N3O
chebi:100471				LSM-11845		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CC4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	C34H39N3O4	BENJSVFNXVDSQO-QEGDFHJFSA-N	553.692	InChI=1S/C34H39N3O4/c1-23-19-37(24(2)21-38)34(40)33-32(28-16-10-11-17-29(28)36(33)4)27-15-9-8-14-26(27)22-41-30(23)20-35(3)31(39)18-25-12-6-5-7-13-25/h5-17,23-24,30,38H,18-22H2,1-4H3/t23-,24+,30+/m1/s1		chebi:46867		lincs	LSM-11845;	;formula	C34H39N3O4
chebi:94530				5-[[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-1,2,4-triazol-3-one		C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@H]2[C@H](N(CCO2)CC3=NC(=O)NN3)C4=CC=C(C=C4)F	ATALOFNDEOCMKK-BYYRLHKVSA-N	InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19-,20+/m1/s1	534.428	C23H21F7N4O3				lincs	LSM-5350;	;formula	C23H21F7N4O3
chebi:73226				arborescin		[H][C@@]12CC[C@]3(C)O[C@@]33CC=C(C)[C@]3([H])[C@H]1OC(=O)[C@H]2C	(3aR,4aS,6aS,7S,9aS,9bR)-1,4a,7-trimethyl-5,6,6a,7,9a,9b-hexahydro-3H-oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one	1,10-epoxy-6beta-hydroxy-1beta,5beta,7alpha-guiai-3-en-12-oic acid gamma-lactone	C15H20O3	InChI=1S/C15H20O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,9-12H,5-7H2,1-3H3/t9-,10-,11+,12-,14-,15+/m0/s1	248.31750	CBRKCJOSZHRKFH-UVGOUCATSA-N		chebi:32955	chebi:37581	chebi:37667		cas	6831-14-7;	;pmid	7617767	21997763;	;formula	C15H20O3;	;reaxys	6371068
chebi:6740				Melosatin B		Melosatin B	C19H19NO2	O=C1Nc2cccc(CCCCCc3ccccc3)c2C1=O	FHHUFXFTSWTUMR-UHFFFAOYSA-N	293.360	InChI=1S/C19H19NO2/c21-18-17-15(12-7-13-16(17)20-19(18)22)11-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,7-9,12-13H,2,5-6,10-11H2,(H,20,21,22)				cas	64838-03-5;	;kegg	C09222;	;knapsack	C00001747;	;formula	C19H19NO2
chebi:77648				novapikromycin		(3R,5R,6S,7S,9R,11E,13S,14R)-13-hydroxy-14-[(1R)-1-hydroxyethyl]-3,5,7,9,13-pentamethyl-2,4,10-trioxooxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside	JGNNRPWTNULSRW-BLNRMBNUSA-N	C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@]1(C)O	C28H47NO9	541.67410	InChI=1S/C28H47NO9/c1-14-12-15(2)24(37-27-23(33)20(29(8)9)13-16(3)36-27)17(4)22(32)18(5)26(34)38-25(19(6)30)28(7,35)11-10-21(14)31/h10-11,14-20,23-25,27,30,33,35H,12-13H2,1-9H3/b11-10+/t14-,15+,16-,17+,18-,19-,20+,23-,24+,25-,27+,28+/m1/s1		chebi:25105	chebi:51689		pmid	16724858;	;metacyc	CPD-15996;	;formula	C28H47NO9;	;reaxys	19420108
chebi:46639				(TBPY-5)-pentaoxotungstate(4-)		263.83700	O5W	(TBPY-5)-pentaoxidotungstate(4-)	(TBPY-5)-pentaoxotungstate(4-)	FQOJREPIEDNPMZ-UHFFFAOYSA-N	[O-][W]([O-])([O-])([O-])=O	InChI=1S/5O.W/q;4*-1;		chebi:46637		gmelin	325165;	;formula	O5W
chebi:50586				9xi-episterol		398.66420	5alpha,9xi-ergosta-7,24(28)-dien-3beta-ol	Episterol	C28H46O	InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26?,27+,28-/m1/s1	BTCAEOLDEYPGGE-LPWCLQGBSA-N	[H][C@@]12CC=C3C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)C2		chebi:35348		beilstein	4540494;	;cas	474-68-0;	;kegg	C15777;	;knapsack	C00007272;	;formula	C28H46O
chebi:91315				2-methylbutanedioic acid		C5H8O4	InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)	OC(=O)C(CC(O)=O)C	132.115	2-methylbutanedioic acid	WXUAQHNMJWJLTG-UHFFFAOYSA-N		chebi:35692		formula	C5H8O4
chebi:89002				DG(20:0/18:0/0:0)		DAG(20:0/18:0)	Diacylglycerol	Diglyceride	DG(38:0)	Diacylglycerol(20:0/18:0)	1-Arachidonyl-2-stearoyl-sn-glycerol	SCGCTMVKIGULND-KDXMTYKHSA-N	653.072	Diacylglycerol(38:0)	DAG(38:0)	DG(20:0/18:0)	InChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3/t39-/m0/s1	C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])O	C41H80O5	(2S)-3-hydroxy-2-(octadecanoyloxy)propyl icosanoate		chebi:18035		hmdb	HMDB07361;	;pmid	20671299;	;formula	C41H80O5
chebi:81503				1,2,3,6,7,8-Hexachlorodibenzodioxin		C12H2Cl6O2	1,2,3,6,7,8-Hexachlorodibenzo-p-dioxin	390.86100	PCDD 67	InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-6-2-4(14)8(16)10(18)12(6)19-5/h1-2H	1,2,3,6,7,8-HxCDD	YCLUIPQDHHPDJJ-UHFFFAOYSA-N	Clc1cc2Oc3c(Oc2c(Cl)c1Cl)cc(Cl)c(Cl)c3Cl				cas	57653-85-7;	;kegg	C18101;	;formula	C12H2Cl6O2
chebi:109208				3-[2-[[1-[2-(2-methylanilino)-2-oxoethyl]-2,5-dioxo-4-imidazolidinylidene]methyl]-1-pyrrolyl]benzoic acid		CC1=CC=CC=C1NC(=O)CN2C(=O)C(=CC3=CC=CN3C4=CC=CC(=C4)C(=O)O)NC2=O	C24H20N4O5	ACUWQONVBQJTOB-UHFFFAOYSA-N	444.440	InChI=1S/C24H20N4O5/c1-15-6-2-3-10-19(15)25-21(29)14-28-22(30)20(26-24(28)33)13-18-9-5-11-27(18)17-8-4-7-16(12-17)23(31)32/h2-13H,14H2,1H3,(H,25,29)(H,26,33)(H,31,32)				lincs	LSM-20605;	;formula	C24H20N4O5
chebi:62161				D-ribitol-(5-P-2)-alpha-D-Galp-(1->3)-alpha-D-Glcp		D-ribitol-(5-P-2)-alpha-D-Gal-(1->3)-alpha-D-Glc	D-ribitol-(5-P-2)-alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranose	InChI=1S/C17H33O18P/c18-1-5(21)9(23)6(22)4-31-36(29,30)35-15-12(26)10(24)7(2-19)33-17(15)34-14-11(25)8(3-20)32-16(28)13(14)27/h5-28H,1-4H2,(H,29,30)/t5-,6+,7+,8+,9-,10-,11+,12-,13+,14-,15+,16-,17+/m0/s1	YJMSDWGWUSOBEC-SSPSNVBVSA-N	556.40690	OC[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O	C17H33O18P	D-ribitol-(5-P-2)-alpha-D-galactosyl-(1->3)-alpha-D-glucose				pmid	11159969;	;formula	C17H33O18P
chebi:31499				dimethothiazine mesylate		Dimetotiazine mesylate	Dimethothiazine mesylate	Fonazine mesylate	C19H25N3O2S2.CH4O3S		chebi:35358		cas	13115-40-7;	;kegg	D01902;	;formula	C19H25N3O2S2.CH4O3S
chebi:109412				3-(3-chloro-2-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(3-pyridinylmethyl)thiourea		InChI=1S/C22H22ClN3S/c1-16-8-10-18(11-9-16)14-26(15-19-5-4-12-24-13-19)22(27)25-21-7-3-6-20(23)17(21)2/h3-13H,14-15H2,1-2H3,(H,25,27)	SFOXSUVVSTUULR-UHFFFAOYSA-N	CC1=CC=C(C=C1)CN(CC2=CN=CC=C2)C(=S)NC3=C(C(=CC=C3)Cl)C	395.950	C22H22ClN3S				lincs	LSM-20810;	;formula	C22H22ClN3S
chebi:108673				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide		C31H37N3O8S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	AELUQFUEWCFKFM-GVNDJSPXSA-N	611.708	InChI=1S/C31H37N3O8S/c1-20-15-34(21(2)18-35)31(36)25-6-5-7-26(32-43(37,38)24-11-9-23(39-4)10-12-24)30(25)42-29(20)17-33(3)16-22-8-13-27-28(14-22)41-19-40-27/h5-14,20-21,29,32,35H,15-19H2,1-4H3/t20-,21-,29-/m1/s1		chebi:35358		lincs	LSM-20072;	;formula	C31H37N3O8S
chebi:112618				(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C24H34F3N5O3/c1-17-12-31(18(2)15-33)23(34)5-4-10-32-21(11-28-29-32)16-35-22(17)14-30(3)13-19-6-8-20(9-7-19)24(25,26)27/h6-9,11,17-18,22,33H,4-5,10,12-16H2,1-3H3/t17-,18-,22+/m0/s1	DMKVVNQLOZTLAB-NPPFBWRTSA-N	C24H34F3N5O3	497.555	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO		chebi:24995		lincs	LSM-24028;	;formula	C24H34F3N5O3
chebi:50253				allofuranose		allofuranose	C6H12O6		chebi:37690		formula	C6H12O6
chebi:65396				alvaradoin K		InChI=1S/C25H26O9/c1-10(2)7-16(28)33-24-22(31)21(30)23(34-25(24)32)17-12-5-4-6-14(26)18(12)20(29)19-13(17)8-11(3)9-15(19)27/h4-9,17,21-27,30-32H,1-3H3/t17-,21-,22-,23+,24-,25-/m1/s1	C25H26O9	470.46850	XSVRTNDEOWGZRL-SQESJSQNSA-N	[H][C@]1(O[C@@H](O)[C@H](OC(=O)C=C(C)C)[C@H](O)[C@H]1O)[C@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12	(10R)-C-(2-O-senecioyl)-beta-L-lyxopyranosyl-1,8-dihydroxy-3-methylanthracen-9(10H)-one	(5S)-5-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9,10-dihydroanthracen-9-yl]-2-O-(3-methylbut-2-enoyl)-alpha-L-lyxopyranose				pmid	17552563;	;formula	C25H26O9;	;reaxys	11184553
chebi:132255				N-arachidonoylserotonin		N-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-serotonin	AA-5HT	(5Z,8Z,11Z,14Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]icosa-5,8,11,14-tetraenamide	arachidonoylserotonin	462.668	N-[(5Z,8Z,11Z,14Z)-icosatetraenoyl]serotonin	N-arachidonoyl-5-hydroxytryptamine	C30H42N2O2	Arachinonoyl 5HT	N1C=C(CCNC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)C2=C1C=CC(O)=C2	QJDNHGXNNRLIGA-DOFZRALJSA-N	Arachidonoyl serotonin	InChI=1S/C30H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h6-7,9-10,12-13,15-16,20-21,24-25,32-33H,2-5,8,11,14,17-19,22-23H2,1H3,(H,31,34)/b7-6-,10-9-,13-12-,16-15-	N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-(5Z,8Z,11Z,14Z)-eicosatetraenamide		chebi:29348		wikipedia	Arachidonoyl_serotonin;	;reaxys	7667564;	;pmid	18223666	26859139	24563460	17823781	26263913	19226258	24214826	27574484	23856367	18027904	27456766	27472903	20138997	24861565	26930716	25857771	25467164;	;formula	C30H42N2O2;	;lipid_maps_instance	LMFA08020141
chebi:116564				5-bromo-N-[2-(4-methyl-1-piperazinyl)phenyl]-2-furancarboxamide		InChI=1S/C16H18BrN3O2/c1-19-8-10-20(11-9-19)13-5-3-2-4-12(13)18-16(21)14-6-7-15(17)22-14/h2-7H,8-11H2,1H3,(H,18,21)	C16H18BrN3O2	364.237	SWJZESQMXHBAAK-UHFFFAOYSA-N	CN1CCN(CC1)C2=CC=CC=C2NC(=O)C3=CC=C(O3)Br				lincs	LSM-28019;	;formula	C16H18BrN3O2
chebi:53126				Se-methyl-L-selenocysteinate		181.07000	C[Se]C[C@H](N)C([O-])=O	XDSSPSLGNGIIHP-VKHMYHEASA-M	InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1	C4H8NO2Se	(2R)-2-amino-3-(methylselanyl)propanoate		chebi:53128		formula	C4H8NO2Se
chebi:32014				pirenzepine hydrochloride		FFNMBRCFFADNAO-UHFFFAOYSA-N	C19H21N5O2.2HCl	InChI=1S/C19H21N5O2.2ClH/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24;;/h2-8H,9-13H2,1H3,(H,21,26);2*1H	424.32382	[H+].[H+].[Cl-].[Cl-].CN1CCN(CC1)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12	11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one dihydrochloride	C19H23Cl2N5O2				beilstein	4732388;	;drugbank	DB00670;	;kegg	D01297;	;formula	C19H21N5O2.2HCl	C19H23Cl2N5O2
chebi:9079				Securinine		217.264	O=C1O[C@@]23C[C@@H](C=CC2=C1)N1CCCC[C@H]31	SWZMSZQQJRKFBP-WZRBSPASSA-N	InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13+/m1/s1	C13H15NO2	Securinine				cas	5610-40-2;	;lincs	LSM-6733;	;kegg	C10614;	;knapsack	C00002360;	;formula	C13H15NO2
chebi:95557				1-[[(4R,5S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@H](C)CO	585.714	C30H39N3O7S	UFPGTWMRZCUHBI-VHFRWLAGSA-N	InChI=1S/C30H39N3O7S/c1-21-18-33(22(2)20-34)41(37,38)28-11-10-23(12-15-30(36)13-5-6-14-30)16-26(28)40-27(21)19-32(3)29(35)31-24-8-7-9-25(17-24)39-4/h7-11,16-17,21-22,27,34,36H,5-6,13-14,18-20H2,1-4H3,(H,31,35)/t21-,22-,27-/m1/s1				lincs	LSM-6936;	;formula	C30H39N3O7S
chebi:78603				3beta-hydroxy-7-oxo-5beta-cholan-24-oate		InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,22+,23+,24-/m1/s1	C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@H]1CC3=O	389.54870	DXOCDBGWDZAYRQ-QCXZXCEPSA-M	C24H37O4	3beta-hydroxy-7-oxo-5beta-cholan-24-oate	(3beta,5beta)-3-hydroxy-7-oxocholan-24-oate		chebi:50160		formula	C24H37O4
chebi:71541				(25S)-Delta(4)-dafachronate		dafa#2(1-)	InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1	PSXQJZDFWDKBIP-KMPPVSSLSA-M	(25S)-3-ketocholest-4-en-26-oate	Delta(4)-DA	C27H41O3	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@H](C)C([O-])=O	(25S),26-3-keto-4-cholestenoate	Delta(4)-dafachronate	dafa#2 anion	413.61260	(25S)-3-oxocholest-4-en-26-oate		chebi:78358		pmid	20178781	16529801;	;formula	C27H41O3
chebi:27457		chebi:27201	chebi:9871		undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine		C104H172N14O30P2	InChI=1S/C104H172N14O30P2/c1-64(2)31-21-32-65(3)33-22-34-66(4)35-23-36-67(5)37-24-38-68(6)39-25-40-69(7)41-26-42-70(8)43-27-44-71(9)45-28-46-72(10)47-29-48-73(11)49-30-50-74(12)54-56-142-149(138,139)148-150(140,141)147-104-92(116-80(18)122)96(95(84(63-120)145-104)146-103-91(115-79(17)121)94(130)93(129)83(62-119)144-103)143-78(16)100(134)112-76(14)99(133)118-81(97(106)131)52-53-85(123)117-82(101(135)113-75(13)98(132)114-77(15)102(136)137)51-19-20-55-107-87(125)58-109-89(127)60-111-90(128)61-110-88(126)59-108-86(124)57-105/h31,33,35,37,39,41,43,45,47,49,54,75-78,81-84,91-96,103-104,119-120,129-130H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-63,105H2,1-18H3,(H2,106,131)(H,107,125)(H,108,124)(H,109,127)(H,110,126)(H,111,128)(H,112,134)(H,113,135)(H,114,132)(H,115,121)(H,116,122)(H,117,123)(H,118,133)(H,136,137)(H,138,139)(H,140,141)/b65-33+,66-35+,67-37-,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-54-/t75-,76+,77-,78-,81-,82+,83-,84-,91-,92-,93-,94-,95-,96-,103+,104-/m1/s1	N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-(N(6)-pentaglycyl)-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine	CXIOLGPNCLFPPI-SUNKJSOLSA-N	Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O	2160.50180		chebi:27194		kegg	C05895;	;pmid	15228543;	;formula	C104H172N14O30P2
chebi:102414				1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-[(1-methyl-4-imidazolyl)sulfonyl]amino]butyl]-3-[4-(trifluoromethyl)phenyl]urea		535.582	C22H32F3N5O5S	DUWNSMSZAPHBFZ-GJYPPUQNSA-N	C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@H](CN(C)S(=O)(=O)C2=CN(C=N2)C)OC	InChI=1S/C22H32F3N5O5S/c1-15(19(35-5)11-29(4)36(33,34)20-12-28(3)14-26-20)10-30(16(2)13-31)21(32)27-18-8-6-17(7-9-18)22(23,24)25/h6-9,12,14-16,19,31H,10-11,13H2,1-5H3,(H,27,32)/t15-,16+,19+/m1/s1				lincs	LSM-13765;	;formula	C22H32F3N5O5S
chebi:95520				LSM-6899		487.614	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)CC3=CN=CC=C3)C)[C@H](C)CO	JSQMQZOUAVKGAV-PWHSHALESA-N	C25H33N3O5S	InChI=1S/C25H33N3O5S/c1-5-7-20-9-10-24-22(12-20)33-23(18(2)15-28(19(3)17-29)34(24,31)32)16-27(4)25(30)13-21-8-6-11-26-14-21/h5-12,14,18-19,23,29H,13,15-17H2,1-4H3/t18-,19-,23+/m1/s1				lincs	LSM-6899;	;formula	C25H33N3O5S
chebi:70763				tritrans,heptacis-undecaprenyl phosphate(2-)		845.26650	C55H89O4P	InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-	(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphate	tritrans,heptacis-undecaprenol phosphate(2-)	tritrans,polycis-undecaprenyl phosphate(2-)	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])([O-])=O	UFPHFKCTOZIAFY-RTRZQXHFSA-L	tritrans,polycis-undecaprenol phosphate(2-)	tritrans,heptacis-undecaprenyl phosphate				pmid	16618123;	;formula	C55H89O4P
chebi:131916				proviolacein		proviolacein	InChI=1S/C20H13N3O2/c24-11-5-6-18-13(7-11)16(10-22-18)19-8-14(20(25)23-19)15-9-21-17-4-2-1-3-12(15)17/h1-10,21-22,24H	327.337	AEUPUFUMWGIQGG-UHFFFAOYSA-N	OC=1C=C2C(C3=NC(C(C=4C=5C(NC4)=CC=CC5)=C3)=O)=CNC2=CC1	5-(5-hydroxy-1H-indol-3-yl)-3-(1H-indol-3-yl)-2H-pyrrol-2-one	C20H13N3O2				metacyc	CPD-14321;	;reaxys	7340743;	;formula	C20H13N3O2;	;pmid	25664787	21779844	17176066
chebi:130745				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC	666.849	InChI=1S/C37H54N4O7/c1-25-22-41(26(2)24-42)36(44)32-21-30(38-35(43)28-12-7-6-8-13-28)16-19-33(32)48-27(3)11-9-10-20-47-34(25)23-40(4)37(45)39-29-14-17-31(46-5)18-15-29/h14-19,21,25-28,34,42H,6-13,20,22-24H2,1-5H3,(H,38,43)(H,39,45)/t25-,26+,27-,34-/m1/s1	SSDPHNXAXFTDFA-GMERYBDXSA-N	C37H54N4O7		chebi:24995		lincs	LSM-42294;	;formula	C37H54N4O7
chebi:131188				formycin 3',5'-cyclic phosphate		C10H12N5O6P	IFHPFJUCYLXWOT-KSYZLYKTSA-N	formycin A 3',5'-cyclic phosphate	N1=CN=C2C(NN=C2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)O)=C1N	329.206	(4aR,6S,7S,7aS)-6-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-2,7-dihydroxytetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one	InChI=1S/C10H12N5O6P/c11-10-6-4(12-2-13-10)5(14-15-6)9-7(16)8-3(20-9)1-19-22(17,18)21-8/h2-3,7-9,16H,1H2,(H,14,15)(H,17,18)(H2,11,12,13)/t3-,7-,8-,9+/m1/s1	formycin cyclic 3',5'-monophosphate	formycin cyclic 3',5'-phosphate		chebi:18375		cas	54532-48-8;	;reaxys	1041600;	;formula	C10H12N5O6P
chebi:59014				N(6)-(3,5-dioxo-1,2-diphenylpyrazolidin-4-ylacetyl)-6-aminohexanoic acid		N(6)-(1,2-diphenyl-3,5-dioxopyrazolidin-4-ylacetyl)-6-aminohexanoic acid	6-{[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)acetyl]amino}hexanoic acid	InChI=1S/C23H25N3O5/c27-20(24-15-9-3-8-14-21(28)29)16-19-22(30)25(17-10-4-1-5-11-17)26(23(19)31)18-12-6-2-7-13-18/h1-2,4-7,10-13,19H,3,8-9,14-16H2,(H,24,27)(H,28,29)	Butaz	423.46170	C23H25N3O5	6-[(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)acetamido]hexanoic acid	ZWBXPAWIKHTNNF-UHFFFAOYSA-N	OC(=O)CCCCCNC(=O)CC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1		chebi:29347		pmid	3425858;	;formula	C23H25N3O5
chebi:33089				pleiadene		benzopleiadiene	pleiadene	C18H12	c1ccc2cc3cccc4cccc(cc2c1)c34	InChI=1S/C18H12/c1-2-6-15-12-17-10-4-8-13-7-3-9-16(18(13)17)11-14(15)5-1/h1-12H	228.28788	DIJNSQQKNIVDPV-UHFFFAOYSA-N				beilstein	1866100;	;cas	206-92-8;	;formula	C18H12
chebi:58543				cis-dodec-3-enoyl-CoA(4-)		XEMIVMKTVGRFTD-REDSNERGSA-J	(3Z)-dodecenoyl-CoA	943.78900	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-dodec-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b12-11-/t22-,26-,27-,28+,32-/m1/s1	CCCCCCCC\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C33H52N7O17P3S		chebi:77331		formula	C33H52N7O17P3S
chebi:70074				Dihydrocorynantheine		NMLUOJBSAYAYEM-XPOGPMDLSA-N	368.46930	InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20-/m0/s1	methyl(E)-2-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate	18,19-Dihydrocorynantheine	[H][C@@]1(C[C@]2([H])N(CCc3c2[nH]c2ccccc32)C[C@@H]1CC)C(=C/OC)\\C(=O)OC	C22H28N2O3	hirsutine				cas	7729-23-9	50439-68-4;	;kegg	C16953	C16972;	;chemidplus	0050439684;	;formula	C22H28N2O3;	;pmid	21070010
chebi:74745				5-methyl-imidazole-2-carboxylic acid		Cc1cnc([nH]1)C(O)=O	5-methyl-1H-imidazole-2-carboxylic acid	InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)	126.11330	JYKNMRPMJXDBJS-UHFFFAOYSA-N	C5H6N2O2		chebi:38307		reaxys	637470;	;formula	C5H6N2O2
chebi:88755				CE(20:4(8Z,11Z,14Z,17Z))		Cholesteryl 1-eicsoic acid	CE(20:4n3/0:0)	(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	20:4(8Z,11Z,14Z,17Z) Cholesterol ester	Cholesterol 1-(8Z,11Z,14Z,17Z-eicosapentaenoic acid	Cholesteryl 1-(8Z,11Z,14Z,17Z-eicosapentaenoic acid)	Cholesterol Ester(20:4n3/0:0)	Cholesteryl 1-(8Z,11Z,14Z,17Z-eicosapentaenoate	1-Eicsoatetraenoyl-cholesterol	Cholesteryl 1-(8Z,11Z,14Z,17Z-eicosapentaenoic acid	Cholesterol 1-eicsoatetraenoic acid	O([C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	Cholesterol 1-(8Z,11Z,14Z,17Z-eicosapentaenoic acid)	C47H76O2	1-Eicsoic acid	Cholesterol 1-(8Z,11Z,14Z,17Z-eicosapentaenoate)	CE(20:4w3/0:0)	Cholesteryl 1-eicsoatetraenoic acid	CE(20:4/0:0)	CE(20:4)	Cholesteryl 1-(8Z,11Z,14Z,17Z-eicosapentaenoate)	Cholesteryl 1-eicsoate	Cholesterol 1-eicsoic acid	Cholesterol Ester(20:4)	HZUAPDDXDDVFOX-FETKFLJASA-N	Cholesterol Ester(20:4w3/0:0)	InChI=1S/C47H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h8-9,11-12,14-15,17-18,28,37-38,40-44H,7,10,13,16,19-27,29-36H2,1-6H3/b9-8-,12-11-,15-14-,18-17-/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1	Cholesterol 1-(8Z,11Z,14Z,17Z-eicosapentaenoate	Cholesterol 1-eicsoate	1-Eicsoate	673.107	Cholesteryl 1-eicsoatetraenoate	Cholesterol 1-eicsoatetraenoate	Cholesterol Ester(20:4/0:0)		chebi:132006		hmdb	HMDB10371;	;pmid	21359215;	;formula	C47H76O2
chebi:517248				bufalin		C24H34O4	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)c3ccc(=O)oc3)[C@@]1(C)CC[C@H](O)C2	3-beta,14-Dihydroxy-5-beta-bufa-20,22-dienolide	3beta,14beta-dihydroxy-5beta-bufa-20,22-dienolide	(3beta,5beta)-3,14-dihydroxybufa-20,22-dienolide	QEEBRPGZBVVINN-BMPKRDENSA-N	InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1	3,14-Dihydroxy-bufa-20,22-dienolide	386.52440		chebi:36836		cas	465-21-4;	;kegg	C16922;	;formula	C24H34O4;	;lipid_maps_instance	LMST01130001;	;beilstein	96550;	;reaxys	96550;	;pmid	26133118	24719521	23949904	24484199	26381511	24515724	8282340	26111756	21185919	10438974	26446205
chebi:91131				geranylgeranyl bacteriochlorophyllide a		geranylgeranyl-bacteriochlorophyll a	C55H68MgN4O6	HBYYRBWSVSZZHE-FVVSHTJESA-M	[methyl (3S,4S,13R,14R,21R)-9-acetyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl)-13,14-dihydrophorbine-21-carboxylatato(2-)-kappa(4)N(23),N(24),N(25),N(26)]magnesium	905.459	C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)\\C)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C	InChI=1S/C55H69N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h17,19,21,25,27-29,34-35,39-40,51H,13-16,18,20,22-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b31-19+,32-21+,33-25+;/t34-,35+,39-,40+,51-;/m1./s1		chebi:33308		metacyc	CPD-9088;	;formula	C55H68MgN4O6;	;reaxys	9250438
chebi:116544				4-(furan-2-carbonyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione		OEFDADDUKUVRTO-UHFFFAOYSA-N	C21H19N3O4S	409.460	InChI=1S/C21H19N3O4S/c1-11(2)13-6-8-14(9-7-13)17-16(18(25)15-5-4-10-28-15)19(26)20(27)24(17)21-23-22-12(3)29-21/h4-11,16-17H,1-3H3	CC1=NN=C(S1)N2C(C(C(=O)C2=O)C(=O)C3=CC=CO3)C4=CC=C(C=C4)C(C)C				lincs	LSM-27999;	;formula	C21H19N3O4S
chebi:67869				15,16-epoxy-8alpha-(benzoyloxy)methyl-2R-hydroxycleroda-3,13(16),14-trien-18-oic acid, (rel)-		C27H32O6	InChI=1S/C27H32O6/c1-26(11-8-18-10-13-32-16-18)20(17-33-25(31)19-6-4-3-5-7-19)9-12-27(2)22(24(29)30)14-21(28)15-23(26)27/h3-7,10,13-14,16,20-21,23,28H,8-9,11-12,15,17H2,1-2H3,(H,29,30)/t20-,21-,23-,26+,27+/m0/s1	[H][C@@]12C[C@@H](O)C=C(C(O)=O)[C@@]1(C)CC[C@@H](COC(=O)c1ccccc1)[C@@]2(C)CCc1ccoc1	452.53940	KRLNRFUNUIQBKJ-FUEFJXTOSA-N	rel-(3R,4aR,5S,6S,8aS)-6-[(benzoyloxy)methyl]-5-[2-(3-furyl)ethyl]-3-hydroxy-5,8adimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid				pmid	21381684;	;formula	C27H32O6
chebi:131493				FPR A14		404.416	1,3-benzodioxolane-5-carboxylic acid 4'-benzyloxy-3'-methoxybenzylidene hydrazide	C23H20N2O5	ULOKADSYVZOTTL-UHFFFAOYSA-N	InChI=1S/C23H20N2O5/c1-27-21-11-17(7-9-19(21)28-14-16-5-3-2-4-6-16)13-24-25-23(26)18-8-10-20-22(12-18)30-15-29-20/h2-13H,14-15H2,1H3,(H,25,26)	N(1)-{[4-(benzyloxy)-3-methoxyphenyl]methylidene}-2H-1,3-benzodioxole-5-carbohydrazide	COC1=CC(C=NNC(=O)C2=CC=C3OCOC3=C2)=CC=C1OCC4=CC=CC=C4		chebi:25235	chebi:59859		reaxys	18600659;	;formula	C23H20N2O5
chebi:7907		chebi:406486		pancuronium		C35H60N2O4	GVEAYVLWDAFXET-XGHATYIMSA-N	3alpha,17beta-diacetoxy-2beta,16beta-bis(1-methylpiperidinium-1-yl)-5alpha-androstane	[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@]([H])(OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)[N+]1(C)CCCCC1	Pancuronium	InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1	572.86190		chebi:47622		wikipedia	Pancuronium;	;kegg	C07551;	;hmdb	HMDB15430;	;formula	C35H60N2O4	572.86190;	;drugbank	DB01337;	;pmid	24985148	6196640	24827571	22486886;	;reaxys	1696212
chebi:64632				indoleacetic acid amide conjugate		indole-3-acetamide		chebi:37622		formula	
chebi:77831				1-palmitoyl-2-propionyl-sn-glycero-3-phosphocholine		NYXYISVRSYAJDW-RUZDIDTESA-N	(2R)-3-(hexadecanoyloxy)-2-(propionyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC	PC(16:0/3:0)	1-hexadecanoyl-2-propanoyl-sn-glycero-3-phosphocholine	551.69330	C27H54NO8P	(2R)-3-(palmitoyloxy)-2-(propionyloxy)propyl 2-(trimethylammonio)ethyl phosphate	1-hexadecanoyl-2-propionyl-sn-glycero-3-phosphocholine	InChI=1S/C27H54NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-27(30)33-23-25(36-26(29)7-2)24-35-37(31,32)34-22-21-28(3,4)5/h25H,6-24H2,1-5H3/t25-/m1/s1	1-palmitoyl-2-propanoyl-sn-glycero-3-phosphocholine		chebi:57643		reaxys	4041794;	;pmid	2040620;	;formula	C27H54NO8P;	;lipid_maps_instance	LMGP01010666
chebi:120421				3-[(4-bromophenoxy)methyl]-N-(5-methyl-3-isoxazolyl)benzamide		YPKUSSVTPLQXIX-UHFFFAOYSA-N	387.228	CC1=CC(=NO1)NC(=O)C2=CC(=CC=C2)COC3=CC=C(C=C3)Br	C18H15BrN2O3	InChI=1S/C18H15BrN2O3/c1-12-9-17(21-24-12)20-18(22)14-4-2-3-13(10-14)11-23-16-7-5-15(19)6-8-16/h2-10H,11H2,1H3,(H,20,21,22)		chebi:22702		lincs	LSM-31864;	;formula	C18H15BrN2O3
chebi:64496				lysophosphatidylcholine O-16:0/0:0		VLBPIWYTPAXCFJ-XMMPIXPASA-N	GPC(O-16:0/0:0)	1-O-hexadecyl-sn-glycero-3-phosphocholine	C24H52NO6P	PC O-16:0/0:0	1-O-Hexadecyl-sn-glycero-3-phosphocholine	PC(O-16:0/0:0)	1-palmityl-GPC	1-hexadecyl-sn-glycero-3-phosphocholine	LPC O-16:0/0:0	Lysophosphatidylcholine(O-16:0/0:0)	CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C	481.64650	1-O-Hexadecyl-sn-glycero-3-phosphatidylcholine	1-O-Hexadecyl-sn-glyceryl-3-phosphorylcholine	(2R)-3-(hexadecyloxy)-2-hydroxypropyl 2-(trimethylammonio)ethyl phosphate	1-O-Hexadecyl-2-lyso-sn-glycero-3-phosphocholine	InChI=1S/C24H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3/t24-/m1/s1		chebi:64593		pmid	19347970	23078175;	;formula	C24H52NO6P;	;lipid_maps_instance	LMGP01060010
chebi:73095				divinyl chlorophyll a(1-)		InChI=1S/C55H70N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13-14,26,28-33,37,41H,1-2,15-25,27H2,3-12H3,(H-,56,57,58,59,61);/q-2;+2/p-1/b34-26+;/t32-,33-,37+,41+;/m1./s1	C55H69MgN4O5	[methyl (3S,4S)-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-9,14-divinylphorbine-21-carboxylatato(3-)-kappa(4)N(23),N(24),N(25),N(26)]magnesate(1-)	COC(=O)[C-]1C(=O)c2c(C)c3=CC4=[N+]5C(=Cc6c(C=C)c(C)c7C=C8[C@@H](C)[C@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C9=[N+]8[Mg--]5(n67)n3c2=C19)C(C)=C4C=C	ZNGSRZUYGXSJBD-ONWAGYJKSA-M	divinyl chlorophyll a	890.46520				pmid	20484022;	;formula	C55H69MgN4O5
chebi:7901				Palmitoylphosphatidylcholine		CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	Palmitoylphosphatidylcholine	C25H49NO8PR	522.633				kegg	C03889;	;formula	C25H49NO8PR
chebi:97893				N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide		CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)OC)CC(=O)NCC(F)(F)F	535.513	C26H28F3N3O6	RKECGHSSKXUWCJ-VCOUNFBDSA-N	InChI=1S/C26H28F3N3O6/c1-32-20-8-7-18(12-23(33)30-14-26(27,28)29)38-22(20)13-37-21-9-6-16(11-19(21)25(32)35)31-24(34)15-4-3-5-17(10-15)36-2/h3-6,9-11,18,20,22H,7-8,12-14H2,1-2H3,(H,30,33)(H,31,34)/t18-,20-,22-/m0/s1		chebi:22702		lincs	LSM-9272;	;formula	C26H28F3N3O6
chebi:97411				(2R,3S,4R)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxyacetyl)azetidine-2-carbonitrile		C22H26N2O3	InChI=1S/C22H26N2O3/c1-27-15-21(26)24-19(13-23)22(20(24)14-25)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,14-15H2,1H3/t19-,20-,22-/m0/s1	FOQJOAXBJHEYGA-ONTIZHBOSA-N	COCC(=O)N1[C@H]([C@H]([C@@H]1C#N)C2=CC=C(C=C2)C#CCC3CCCC3)CO	366.454				lincs	LSM-8790;	;formula	C22H26N2O3
chebi:103013				1-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-cyclopentylurea		457.563	C1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5	InChI=1S/C25H35N3O5/c29-15-22-24-20(13-18(32-22)14-23(30)28-10-4-1-5-11-28)19-12-17(8-9-21(19)33-24)27-25(31)26-16-6-2-3-7-16/h8-9,12,16,18,20,22,24,29H,1-7,10-11,13-15H2,(H2,26,27,31)/t18-,20-,22+,24+/m0/s1	C25H35N3O5	GFIPGJIGSRXJBU-YCYVKTGYSA-N				lincs	LSM-14359;	;formula	C25H35N3O5
chebi:77042		chebi:43658		N,N-dimethyl-L-alanine		QCYOIFVBYZNUNW-BYPYZUCNSA-N	InChI=1S/C5H11NO2/c1-4(5(7)8)6(2)3/h4H,1-3H3,(H,7,8)/t4-/m0/s1	C5H11NO2	N,N-dimethylalanine	N,N-dimethyl-L-alanine	(2S)-2-(dimethylamino)propanoic acid	C[C@H](N(C)C)C(O)=O	N(alpha),N(alpha)-Dimethylalanine	117.14630		chebi:25264		cas	2812-31-9;	;drugbank	DB02167;	;pdbechem	LAL;	;reaxys	2323116;	;formula	C5H11NO2	117.14630
chebi:102902				1-(3-chlorophenyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(phenylmethyl)-1-triazolyl]ethyl]-3-oxanyl]urea		C1C[C@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)CC3=CC=CC=C3)CO)NC(=O)NC4=CC(=CC=C4)Cl	QIJBHKKZJCMHEO-ZRBLBEILSA-N	InChI=1S/C24H28ClN5O3/c25-18-7-4-8-19(14-18)26-24(32)27-22-10-9-21(33-23(22)16-31)11-12-30-15-20(28-29-30)13-17-5-2-1-3-6-17/h1-8,14-15,21-23,31H,9-13,16H2,(H2,26,27,32)/t21-,22+,23-/m0/s1	469.965	C24H28ClN5O3				lincs	LSM-14248;	;formula	C24H28ClN5O3
chebi:130497				N-[[(2S,3S,4R)-1-(cyclopentylmethyl)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide		C1CCC(C1)CN2[C@@H]([C@@H]([C@@H]2CO)C3=CC=CC=C3)CNC(=O)C4=CC=NC=C4	C23H29N3O2	XOPCKECUHROKNF-FSSWDIPSSA-N	InChI=1S/C23H29N3O2/c27-16-21-22(18-8-2-1-3-9-18)20(26(21)15-17-6-4-5-7-17)14-25-23(28)19-10-12-24-13-11-19/h1-3,8-13,17,20-22,27H,4-7,14-16H2,(H,25,28)/t20-,21+,22+/m1/s1	379.496				lincs	LSM-42046;	;formula	C23H29N3O2
chebi:97403				LSM-8782		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H](C)C4=CC=CC=C4)[C@@H](C)CO	C32H38N2O4	InChI=1S/C32H38N2O4/c1-22-18-34(23(2)20-35)32(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-38-30(22)19-33(4)31(36)24(3)25-12-6-5-7-13-25/h5-17,22-24,30,35H,18-21H2,1-4H3/t22-,23-,24-,30-/m0/s1	514.656	VTQGPDBOURHJNB-CQUCHYGKSA-N		chebi:22160		lincs	LSM-8782;	;formula	C32H38N2O4
chebi:125179				(2S,3R)-1-(1-adamantylmethyl)-2-[4-(hydroxymethyl)-2-iodophenyl]-N-[2-(4-morpholinyl)ethyl]-3-(4-nitrophenyl)-5-oxo-3-pyrrolidinecarboxamide		742.645	UZZAMZWKUNZZKI-CSZNDCDSSA-N	C1COCCN1CCNC(=O)[C@]2(CC(=O)N([C@@H]2C3=C(C=C(C=C3)CO)I)CC45CC6CC(C4)CC(C6)C5)C7=CC=C(C=C7)[N+](=O)[O-]	InChI=1S/C35H43IN4O6/c36-30-16-23(21-41)1-6-29(30)32-35(27-2-4-28(5-3-27)40(44)45,33(43)37-7-8-38-9-11-46-12-10-38)20-31(42)39(32)22-34-17-24-13-25(18-34)15-26(14-24)19-34/h1-6,16,24-26,32,41H,7-15,17-22H2,(H,37,43)/t24?,25?,26?,32-,34?,35-/m1/s1	C35H43IN4O6				lincs	LSM-36645;	;formula	C35H43IN4O6
chebi:2492				Adouetine X		OMVRKRVDDRUXPW-RJJCKBEYSA-N	InChI=1S/C28H44N4O4/c1-9-19(6)23-27(34)29-15-14-20-10-12-21(13-11-20)36-25(18(4)5)24(28(35)30-23)31-26(33)22(32(7)8)16-17(2)3/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/b15-14-/t19-,22-,23-,24-,25-/m0/s1	CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](Oc2ccc(cc2)\\C=C/NC1=O)C(C)C	Adouetine X	500.674	C28H44N4O4		chebi:23449		cas	19542-37-1;	;kegg	C09993;	;knapsack	C00001988;	;formula	C28H44N4O4
chebi:17210		chebi:11052	chebi:18757	chebi:11032		(S)-4-hydroxymandelate		YHXHKYRQLYQUIH-ZETCQYMHSA-M	(2S)-hydroxy(4-hydroxyphenyl)acetate	InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/t7-/m0/s1	C8H7O4	167.13878	O[C@H](C([O-])=O)c1ccc(O)cc1	(S)-4-hydroxymandelate		chebi:32804		kegg	C03198;	;formula	C8H7O4
chebi:73277				poly(deoxycytidylic acid)		Polydeoxycytidylic acid	2'-Deoxy-5'-cytidylic acid homopolymer	C18H26N6O13P2(C9H12N3O6P)n	poly(dC)	Poly dC	Poly(dC)		chebi:15986		cas	25609-92-1;	;pmid	2984432	4453007	1168419	6683992	82490	5448590	211252	3370625	8647821;	;formula	C18H26N6O13P2(C9H12N3O6P)n
chebi:39950				4,4'-(1-propyl-1H-1,2,4-triazole-3,5-diyl)bis(2,5-dihydro-1,2,5-oxadiazol-3-amine)		[H]N([H])C1=C(N([H])ON1[H])c1nc(C2=C(N([H])[H])N([H])ON2[H])n(n1)C([H])([H])C([H])([H])C([H])([H])[H]	AZHWQKVREXJRBF-UHFFFAOYSA-N	281.27486	InChI=1S/C9H15N9O2/c1-2-3-18-9(5-7(11)17-20-15-5)12-8(13-18)4-6(10)16-19-14-4/h14-17H,2-3,10-11H2,1H3	4,4'-(1-propyl-1H-1,2,4-triazole-3,5-diyl)bis(2,5-dihydro-1,2,5-oxadiazol-3-amine)	C9H15N9O2				pdbechem	3C3;	;formula	C9H15N9O2
chebi:76933				3,18-dihydroxystearic acid		InChI=1S/C18H36O4/c19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17(20)16-18(21)22/h17,19-20H,1-16H2,(H,21,22)	beta,omega-dihydroxyoctadecanoic acid	316.47600	C18H36O4	WDMZPXGZMRNVCD-UHFFFAOYSA-N	beta,omega-dihydroxystearic acid	OCCCCCCCCCCCCCCCC(O)CC(O)=O	3,18-dihydroxyoctadecanoic acid		chebi:15904	chebi:59845	chebi:10615	chebi:35972		formula	C18H36O4
chebi:98759				(2R,3S,4R)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenyl-1-azetidinecarboxamide		C18H16FN3O2	325.338	InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16-,17-/m0/s1	NDKYDEPQZPJKDZ-ULQDDVLXSA-N	C1=CC=C(C=C1)[C@@H]2[C@@H](N([C@H]2C#N)C(=O)NC3=CC(=CC=C3)F)CO				lincs	LSM-10138;	;formula	C18H16FN3O2
chebi:129162				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide		C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC=C(C=C3)C(F)(F)F)O)O[C@@H]1CC(=O)NCCC4=CC=CC=C4	XXGNHNVGQFEGME-WSOYEBOPSA-N	C27H33F3N2O4	506.558	InChI=1S/C27H33F3N2O4/c28-27(29,30)21-8-6-20(7-9-21)15-32-16-22(33)17-35-18-25-24(32)11-10-23(36-25)14-26(34)31-13-12-19-4-2-1-3-5-19/h1-9,22-25,33H,10-18H2,(H,31,34)/t22-,23+,24+,25-/m1/s1				lincs	LSM-40713;	;formula	C27H33F3N2O4
chebi:99136				2-[(2R,4aR,12aS)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		C30H34N4O6S	KPGMTKVYFCJESC-KODFZCBSSA-N	578.681	CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@@H](CC[C@@H](O4)CC(=O)NCCC5=CC=NC=C5)N(C3=O)C	InChI=1S/C30H34N4O6S/c1-20-3-7-24(8-4-20)41(37,38)33-22-5-10-27-25(17-22)30(36)34(2)26-9-6-23(40-28(26)19-39-27)18-29(35)32-16-13-21-11-14-31-15-12-21/h3-5,7-8,10-12,14-15,17,23,26,28,33H,6,9,13,16,18-19H2,1-2H3,(H,32,35)/t23-,26-,28-/m1/s1		chebi:35358		lincs	LSM-10515;	;formula	C30H34N4O6S
chebi:109627				4-tert-butyl-N-[2-(2-methoxyphenyl)ethyl]-1-cyclohexanamine		C19H31NO	CC(C)(C)C1CCC(CC1)NCCC2=CC=CC=C2OC	WHIGUJZLRRODIW-UHFFFAOYSA-N	289.456	InChI=1S/C19H31NO/c1-19(2,3)16-9-11-17(12-10-16)20-14-13-15-7-5-6-8-18(15)21-4/h5-8,16-17,20H,9-14H2,1-4H3		chebi:32877		lincs	LSM-21055;	;formula	C19H31NO
chebi:131899				(R)-imazamox(1-)		C15H18N3O4	2-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-5-methoxymethylnicotinate	InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)/p-1/t15-/m1/s1	5-(methoxymethyl)-2-[(4R)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylate	2-[(4R)-4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]-5-(methoxymethyl)nicotinate	NUPJIGQFXCQJBK-OAHLLOKOSA-M	304.322	C1(=NC=C(C=C1C(=O)[O-])COC)C2=NC([C@@](N2)(C)C(C)C)=O		chebi:35757		formula	C15H18N3O4
chebi:108681				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		581.663	InChI=1S/C33H35N5O5/c1-21-18-38(22(2)20-39)32(41)26-11-7-13-28(35-31(40)24-14-16-34-17-15-24)30(26)43-29(21)19-37(3)33(42)36-27-12-6-9-23-8-4-5-10-25(23)27/h4-17,21-22,29,39H,18-20H2,1-3H3,(H,35,40)(H,36,42)/t21-,22-,29-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	UCPVSNSDYZNCRX-IEOSBIPESA-N	C33H35N5O5				lincs	LSM-20080;	;formula	C33H35N5O5
chebi:77959				alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll(1-)		511.45170	(methyl 3-deoxy-alpha-D-manno-oct-2-ulopyranonosid)yl-(2->8)-(prop-2-en-1-yl 3-deoxy-alpha-D-manno-oct-2-ulopyranosid)onate	COC(=O)[C@]1(C[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)CO)OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O	alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll anion	C20H31O15	allyl (6R)-3-deoxy-6-[(1R)-2-({(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-1-methyl-beta-L-erythro-hex-2-ulopyranonosyl}oxy)-1-hydroxyethyl]-beta-L-erythro-hex-2-ulopyranosidonate	InChI=1S/C20H32O15/c1-3-4-32-19(17(28)29)5-9(22)14(27)16(34-19)12(25)8-33-20(18(30)31-2)6-10(23)13(26)15(35-20)11(24)7-21/h3,9-16,21-27H,1,4-8H2,2H3,(H,28,29)/p-1/t9-,10-,11-,12-,13-,14-,15-,16-,19-,20-/m1/s1	LLIXJTAYHKDPLM-GSLZCSFCSA-M		chebi:63551		pmid	19665108;	;formula	C20H31O15
chebi:79961				(+)-12-(2-Cyclopenten-1-yl)-2-dodecanone		CC(=O)CCCCCCCCCCC1CCC=C1	InChI=1S/C17H30O/c1-16(18)12-8-6-4-2-3-5-7-9-13-17-14-10-11-15-17/h10,14,17H,2-9,11-13,15H2,1H3	C17H30O	AMSKYRSZBKQWMU-UHFFFAOYSA-N	250.41950		chebi:17087		kegg	C15464;	;formula	C17H30O
chebi:132547				lysophosphatidylcholine 18:4		[C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]	LPC(18:4)	LysoPC(18:4)	C26H46NO7P	LysoPC 18:4	lysophosphatidylcholine(18:4)	PC 18:4_0.0	255.206	LPC 18:4		chebi:60479		formula	C26H46NO7P
chebi:120023				1-hydroxy-3,9-dimethyl-7,8,9,10-tetrahydrobenzo[c][1]benzopyran-6-one		InChI=1S/C15H16O3/c1-8-3-4-10-11(5-8)14-12(16)6-9(2)7-13(14)18-15(10)17/h6-8,16H,3-5H2,1-2H3	CC1CCC2=C(C1)C3=C(C=C(C=C3O)C)OC2=O	244.286	WPWQMODURBITKV-UHFFFAOYSA-N	C15H16O3				lincs	LSM-31466;	;formula	C15H16O3
chebi:129578				(1R)-1-(hydroxymethyl)-7-methoxy-2-(2-methoxy-1-oxoethyl)-N-propyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		CCCNC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)COC	458.551	OSNSVKACEAJKGR-IBGZPJMESA-N	C24H34N4O5	InChI=1S/C24H34N4O5/c1-4-9-25-23(31)27-10-7-24(8-11-27)15-28(20(30)14-32-2)19(13-29)22-21(24)17-6-5-16(33-3)12-18(17)26-22/h5-6,12,19,26,29H,4,7-11,13-15H2,1-3H3,(H,25,31)/t19-/m0/s1				lincs	LSM-41129;	;formula	C24H34N4O5
chebi:34543		chebi:59901		argipressin		8-L-arginine-vasopressin	Argipressin tannate	8-L-Arginine vasopressin	argipressinum	C46H65N15O12S2	N[C@H]1CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O	1-{[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-arginylglycinamide	arginine vasopressin	KBZOIRJILGZLEJ-LGYYRGKSSA-N	Argipressin	ADH	1084.23200	[Arg8]-vasopressin	argipressine	InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1	[cyclo S-S]CYFQNCPRG-NH2	Vasopressin (arginine form)	argipresina	AVP	arginine-vasopressin	8-Arginine-vasopressin		chebi:9937		wikipedia	Vasopressin;	;kegg	C13662	D02983;	;formula	C46H65N15O12S2;	;cas	113-79-1;	;reaxys	10773460;	;pmid	741201	8385171
chebi:105975				4-(4-chlorophenyl)-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione		C18H16ClN3S	InChI=1S/C18H16ClN3S/c1-11-2-4-12(5-3-11)15-10-16(15)17-20-21-18(23)22(17)14-8-6-13(19)7-9-14/h2-9,15-16H,10H2,1H3,(H,21,23)	AINSTPYBZSXWHP-UHFFFAOYSA-N	CC1=CC=C(C=C1)C2CC2C3=NNC(=S)N3C4=CC=C(C=C4)Cl	341.859				lincs	LSM-17336;	;formula	C18H16ClN3S
chebi:131741				PC(18:3/0:0)		[C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])O	C26H48NO7P	517.316833		chebi:58168	chebi:64565		formula	C26H48NO7P
chebi:71022				acovenoside A		3beta-(6-deoxy-3-O-methyl-alpha-L-talopyranosyloxy)-1beta,14-dihydroxy-5beta-card-20(22)-enolide	550.68080	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)[C@H](O)C[C@@H](C2)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O	DKYDBQQIQAPGMH-XGOVAQEESA-N	InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-12-17-5-6-21-20(29(17,3)22(31)13-18)7-9-28(2)19(8-10-30(21,28)35)16-11-23(32)37-14-16/h11,15,17-22,24-27,31,33-35H,5-10,12-14H2,1-4H3/t15-,17+,18+,19+,20-,21+,22+,24+,25+,26+,27-,28+,29-,30-/m0/s1	C30H46O9		chebi:38092		beilstein	70810;	;cas	663-95-6;	;reaxys	70810;	;formula	C30H46O9;	;pmid	7739045	4094472
chebi:71740				phosphatidylethanolamine 40:0 zwitterion		804.1718	PE(40:0)	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C45H90NO8P	phosphatidylethanolamine(40:0)	PE 40:0		chebi:64612		formula	C45H90NO8P
chebi:84035				pyridoxatin		(-)-Pyridoxatin	C15H21NO3	InChI=1S/C15H21NO3/c1-4-11-8-9(2)7-10(3)13(11)14-12(17)5-6-16(19)15(14)18/h4-6,9-11,13,17,19H,1,7-8H2,2-3H3/t9-,10+,11-,13-/m0/s1	Acremonium BX 86 factor	3-[(1S,2R,4S,6R)-6-ethenyl-2,4-dimethylcyclohexyl]-1,4-dihydroxypyridin-2(1H)-one	BX 86	263.33210	OQJADHLOEAOIGC-NOHGZBONSA-N	tolypocin	Pyridoxatine	C[C@H]1C[C@@H](C)[C@@H]([C@H](C1)C=C)c1c(O)ccn(O)c1=O				cas	135529-30-5;	;knapsack	C00017102;	;pmid	24663111	2071495;	;formula	C15H21NO3;	;reaxys	6336633
chebi:85875				triacylglycerol 52:6		TAG(52:6)	C55H94O6	TG(52:6)	851.3313	[*]C(=O)OCC(COC([*])=O)OC([*])=O	triacylglycerol(52:6)		chebi:17855		formula	C55H94O6
chebi:87461				SIS3		489.99300	(2E)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one hydrochloride	C28H28ClN3O3	specific inhibitor of SMAD3	InChI=1S/C28H27N3O3.ClH/c1-30-27(19-8-5-4-6-9-19)22(23-10-7-14-29-28(23)30)11-12-26(32)31-15-13-20-16-24(33-2)25(34-3)17-21(20)18-31;/h4-12,14,16-17H,13,15,18H2,1-3H3;1H/b12-11+;	(E)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one HCl	Cl.COc1cc2CCN(Cc2cc1OC)C(=O)\\C=C\\c1c(-c2ccccc2)n(C)c2ncccc12	CDKIEBFIMCSCBB-CALJPSDSSA-N				pmid	26165845	16288083	26045877	25945408	24528038	25955797	23690270;	;formula	C28H28ClN3O3;	;reaxys	10318892
chebi:69619				Crotocin		LAQCZBYXNRANFU-WQOXNDGTSA-N	C19H24O5	4-Isocrotonyloxy-7,8-epoxyscirp-9-ene	InChI=1S/C19H24O5/c1-5-6-14(20)23-12-8-13-19(9-21-19)18(12,4)17(3)11(22-13)7-10(2)15-16(17)24-15/h5-7,11-13,15-16H,8-9H2,1-4H3/b6-5-/t11-,12-,13-,15+,16+,17-,18-,19+/m1/s1	332.39090	[H][C@@]12C[C@@H](OC(=O)\\C=C/C)[C@@](C)([C@]11CO1)[C@]1(C)[C@]([H])(O2)C=C(C)[C@]2([H])O[C@]12[H]		chebi:55517		cas	21284-11-7;	;pmid	21978324;	;formula	C19H24O5
chebi:57439				(3Z)-phytochromobilin(2-)		582.64630	InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,34H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7-,26-13-,27-14-,29-15-	C33H34N4O6	(3Z)-phytochromobilin	C\\C=C1C(C)C(=O)NC\\1=C/C1=N/C(=C\\c2[nH]c(\\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C	SNHIGJASYQUMKZ-IUYWKFSDSA-L	(3Z)-8,12-bis(2-carboxylatoethyl)-18-ethenyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobiline-1,19(21H,24H)-dione		chebi:28965		formula	C33H34N4O6
chebi:105835				4-(3,4-dimethoxyphenyl)-2-(1-piperidinyl)-6-(trifluoromethyl)pyrimidine		367.366	C18H20F3N3O2	COC1=C(C=C(C=C1)C2=CC(=NC(=N2)N3CCCCC3)C(F)(F)F)OC	InChI=1S/C18H20F3N3O2/c1-25-14-7-6-12(10-15(14)26-2)13-11-16(18(19,20)21)23-17(22-13)24-8-4-3-5-9-24/h6-7,10-11H,3-5,8-9H2,1-2H3	QWTBMWLGTUEWKB-UHFFFAOYSA-N				lincs	LSM-17196;	;formula	C18H20F3N3O2
chebi:114888				3-methoxy-N-(4-methyl-2-thiazolyl)benzamide		CC1=CSC(=N1)NC(=O)C2=CC(=CC=C2)OC	248.302	C12H12N2O2S	PAGPVSQZNPBQLP-UHFFFAOYSA-N	InChI=1S/C12H12N2O2S/c1-8-7-17-12(13-8)14-11(15)9-4-3-5-10(6-9)16-2/h3-7H,1-2H3,(H,13,14,15)		chebi:22702		lincs	LSM-26350;	;formula	C12H12N2O2S
chebi:104878				3-amino-4,6-dimethyl-2-thieno[2,3-b]pyridinecarboxylic acid ethyl ester		CCOC(=O)C1=C(C2=C(S1)N=C(C=C2C)C)N	InChI=1S/C12H14N2O2S/c1-4-16-12(15)10-9(13)8-6(2)5-7(3)14-11(8)17-10/h5H,4,13H2,1-3H3	NUXMTIQMQARQAV-UHFFFAOYSA-N	250.318	C12H14N2O2S				lincs	LSM-16240;	;formula	C12H14N2O2S
chebi:120163				2-[(2S,3R,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		448.510	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	KEJHSICNFQEVJK-NSGGIEJNSA-N	C22H25FN2O5S	InChI=1S/C22H25FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-12,15,18,20-21,25-26H,13-14H2,1H3,(H,24,27)/t15-,18+,20-,21-/m1/s1		chebi:35358		lincs	LSM-31606;	;formula	C22H25FN2O5S
chebi:83887				N-(2-hydroxyhexacosenoyl)-D-galactosylsphingosine		2-OH-C26:1 galactosylceramide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*]	D-galactosyl-N-(2-hydroxyhexacosenoyl)sphingosine	N-(2-hydroxyhexacosenoyl)-D-galactosylsphing-4-enine	N-(2-hydroxy-hexacosenoyl)-D-galactosyl-sphing-4-enine	C50H95NO9	D-galactosyl-N-(2-hydroxyhexacosenoyl)sphing-4-enine	854.2906		chebi:83866		formula	C50H95NO9
chebi:124634				1-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		C26H35FN4O6S	YHAGKJIQSXBQKF-PMAPCBKXSA-N	550.645	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO	InChI=1S/C26H35FN4O6S/c1-16(2)28-26(34)29-22-8-6-7-21-24(22)37-23(17(3)13-31(25(21)33)18(4)15-32)14-30(5)38(35,36)20-11-9-19(27)10-12-20/h6-12,16-18,23,32H,13-15H2,1-5H3,(H2,28,29,34)/t17-,18-,23-/m1/s1		chebi:35358		lincs	LSM-36076;	;formula	C26H35FN4O6S
chebi:131932				glycosmisate		371.361	spicatolignan B(1-)	(-)-dehydrodiconiferyl acid	C20H19O7	C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O	InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m1/s1	(2E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate	(-)-dehydrodiconiferyl acid(1-)	FHYQIQMSODIFCP-WARYXCEBSA-M	(-)-DCA C(1-)		chebi:35757		metacyc	CPD-17077;	;formula	C20H19O7;	;pmid	26362985
chebi:58806				ascopyrone M(1-)		(6S)-6-(hydroxymethyl)-3-oxo-3,6-dihydro-2H-pyran-4-olate	XUKJGZOHRVCEJL-BYPYZUCNSA-M	ascopyrone M anion	InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/p-1/t4-/m0/s1	143.11740	OC[C@H]1OCC(=O)C([O-])=C1	C6H7O4				formula	C6H7O4
chebi:115407				4-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		455.548	InChI=1S/C25H33N3O5/c1-16-13-26-17(2)15-33-22-12-19(27-24(29)18-6-9-20(31-4)10-7-18)8-11-21(22)25(30)28(3)14-23(16)32-5/h6-12,16-17,23,26H,13-15H2,1-5H3,(H,27,29)/t16-,17+,23+/m1/s1	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C	WEWHHSRLSBIWPH-DGGJZMOXSA-N	C25H33N3O5		chebi:24995		lincs	LSM-26864;	;formula	C25H33N3O5
chebi:128986				[(1S)-1'-[(2-chlorophenyl)methyl]-7-methoxy-9-methyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C25H30ClN3O2	YFIUIDDMASQDMF-OAQYLSRUSA-N	InChI=1S/C25H30ClN3O2/c1-28-22-13-18(31-2)7-8-19(22)23-24(28)21(15-30)27-16-25(23)9-11-29(12-10-25)14-17-5-3-4-6-20(17)26/h3-8,13,21,27,30H,9-12,14-16H2,1-2H3/t21-/m1/s1	439.978	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](NCC34CCN(CC4)CC5=CC=CC=C5Cl)CO				lincs	LSM-40538;	;formula	C25H30ClN3O2
chebi:71124				N-pentacosadienoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	1-O-beta-D-glucosyl-15-methyl-N-pentacosadienoylhexadecasphing-4-enine	C48H89NO8		chebi:70815		formula	C48H89NO8
chebi:112048				(5S,6R,9R)-5-methoxy-14-[(4-methoxyphenyl)sulfonylamino]-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		576.707	C28H40N4O7S	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	InChI=1S/C28H40N4O7S/c1-18(2)29-28(34)32-15-19(3)26(38-7)16-31(5)27(33)24-13-8-21(14-25(24)39-17-20(32)4)30-40(35,36)23-11-9-22(37-6)10-12-23/h8-14,18-20,26,30H,15-17H2,1-7H3,(H,29,34)/t19-,20-,26-/m1/s1	PFWSECJJNHUURC-XMERXJNXSA-N		chebi:24995		lincs	LSM-23461;	;formula	C28H40N4O7S
chebi:31802				Mazaticol hydrochloride		Mazaticol hydrochloride	InChI=1S/C21H27NO3S2.ClH/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18;/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3;1H	KOYYWMFYAIFCBI-UHFFFAOYSA-N	C21H27NO3S2.HCl	Cl.CN1C2CCC(C)(C)C1CC(C2)OC(=O)C(O)(c1cccs1)c1cccs1	KAO 264	442.038				cas	32891-29-5;	;kegg	C12948;	;formula	C21H27NO3S2.HCl
chebi:78766				LLP-3		InChI=1S/C32H23ClN2O4/c33-24-11-12-31(36)28(15-24)30-17-27(29(18-34)32(37)35-30)23-13-25(38-19-21-7-3-1-4-8-21)16-26(14-23)39-20-22-9-5-2-6-10-22/h1-17,36H,19-20H2,(H,35,37)	4-[3,5-bis(benzyloxy)phenyl]-6-(5-chloro-2-hydroxyphenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile	534.98900	NZRBRJQYGLEINZ-UHFFFAOYSA-N	Oc1ccc(Cl)cc1-c1cc(-c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c(C#N)c(=O)[nH]1	LLP3	C32H23ClN2O4		chebi:35618	chebi:59859	chebi:24730		pmid	23251006	23968825;	;formula	C32H23ClN2O4;	;reaxys	23916493
chebi:7190				N-Acetyl-leu-leu-leu-tyr-amide		C29H47N5O6	N-Acetyl-leu-leu-leu-tyr-amide	CC(C)CC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(N)=O	BYVOPVHMRPAMSI-UHFFFAOYSA-N	InChI=1S/C29H47N5O6/c1-16(2)12-23(31-19(7)35)27(38)33-25(14-18(5)6)29(40)34-24(13-17(3)4)28(39)32-22(26(30)37)15-20-8-10-21(36)11-9-20/h8-11,16-18,22-25,36H,12-15H2,1-7H3,(H2,30,37)(H,31,35)(H,32,39)(H,33,38)(H,34,40)	NAc-L3Y-amide	561.715		chebi:16670		kegg	C11296;	;formula	C29H47N5O6
chebi:64128				N-\{[2-(3-chloro-4-fluorophenyl)hydrazino]carbonyl\}-3,5-bis(methylthio)isothiazole-4-carboxamide		C13H12ClFN4O2S3	3-{[bis(methylsulfanyl)-1,2-thiazol-4-yl]carbonyl}-1-[(3-chloro-4-fluorophenyl)amino]urea	InChI=1S/C13H12ClFN4O2S3/c1-22-11-9(12(23-2)24-19-11)10(20)16-13(21)18-17-6-3-4-8(15)7(14)5-6/h3-5,17H,1-2H3,(H2,16,18,20,21)	CSc1nsc(SC)c1C(=O)NC(=O)NNc1ccc(F)c(Cl)c1	406.90600	N-{[2-(3-chloro-4-fluorophenyl)hydrazino]carbonyl}-3,5-bis(methylsulfanyl)isothiazole-4-carboxamide	GZWOYSHDAKTALD-UHFFFAOYSA-N		chebi:35356	chebi:86315		formula	C13H12ClFN4O2S3
chebi:8216				Pinguisone		C15H20O2	Pinguisone	LJFIDWTVIFBAAF-ZMRCNFHJSA-N	232.319	InChI=1S/C15H20O2/c1-9-7-13(16)15(4)10(2)11-5-6-17-12(11)8-14(9,15)3/h5-6,9-10H,7-8H2,1-4H3/t9-,10-,14+,15-/m1/s1	C[C@@H]1CC(=O)[C@@]2(C)[C@H](C)c3ccoc3C[C@@]12C				cas	22489-40-3;	;kegg	C09710;	;knapsack	C00003173;	;formula	C15H20O2
chebi:85900				1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)		(2R)-3-[(hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propane-1,2-diyl dioctanoate	SNIQYSSXZJPPEL-LKTRINTESA-N	PIP[4'](8:0/8:0)	666.58650	C25H48O16P2	InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)24(21(29)23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/t17-,20-,21+,22-,23-,24+,25+/m1/s1	CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC		chebi:17526	chebi:87657		formula	C25H48O16P2
chebi:119812				2-[6-bromo-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]acetic acid		OUGAENAXKVEKBM-UHFFFAOYSA-N	C17H11BrClNO3	392.631	C1=CC=C(C(=C1)C2=C(C(=O)NC3=C2C=C(C=C3)Br)CC(=O)O)Cl	InChI=1S/C17H11BrClNO3/c18-9-5-6-14-11(7-9)16(10-3-1-2-4-13(10)19)12(8-15(21)22)17(23)20-14/h1-7H,8H2,(H,20,23)(H,21,22)				lincs	LSM-31256;	;formula	C17H11BrClNO3
chebi:104018				(2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)-2-oxanyl]propyl]-1-methyl-4-propyl-2-pyrrolidinecarboxamide		OJMMVQQUTAEWLP-HZUSHKNOSA-N	CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O	C18H34N2O6S	406.539	InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14+,15-,16-,18-/m1/s1				lincs	LSM-15374;	;formula	C18H34N2O6S
chebi:116463				N-[2-(4-acetyl-1-piperazinyl)phenyl]-2-(2-methylphenoxy)acetamide		367.442	FPLNQFKLIQITJT-UHFFFAOYSA-N	InChI=1S/C21H25N3O3/c1-16-7-3-6-10-20(16)27-15-21(26)22-18-8-4-5-9-19(18)24-13-11-23(12-14-24)17(2)25/h3-10H,11-15H2,1-2H3,(H,22,26)	C21H25N3O3	CC1=CC=CC=C1OCC(=O)NC2=CC=CC=C2N3CCN(CC3)C(=O)C				lincs	LSM-27917;	;formula	C21H25N3O3
chebi:71405				beta-D-GlcNAc-(1->4)-MDP-Lys(L18)		JGKZASZULZLRJU-RUTHMLLDSA-N	C51H91N7O18	N(2)-{[4-O-(N-acetyl-beta-D-glucosaminyl)-N-acetylmuramyl]-L-alanyl-D-isoglutaminyl}-N(6)-stearoyl-L-lysine	N(2)-{[4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-N-acetylmuramyl]-L-alanyl-D-isoglutaminyl}-N(6)-stearoyl-L-lysine	1090.30430	CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(N)=O)C(O)=O	GlcNAcbeta1-4MDPLys	InChI=1S/C51H91N7O18/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-38(63)53-27-22-21-23-35(49(70)71)57-39(64)26-25-34(46(52)67)58-47(68)30(2)54-48(69)31(3)73-45-41(56-33(5)62)50(72)74-37(29-60)44(45)76-51-40(55-32(4)61)43(66)42(65)36(28-59)75-51/h30-31,34-37,40-45,50-51,59-60,65-66,72H,6-29H2,1-5H3,(H2,52,67)(H,53,63)(H,54,69)(H,55,61)(H,56,62)(H,57,64)(H,58,68)(H,70,71)/t30-,31+,34+,35+,36+,37+,40+,41+,42+,43+,44+,45+,50+,51-/m0/s1	GlcNAcb1-4-MDPLys		chebi:17149	chebi:59375		pmid	19443021	25568069;	;formula	C51H91N7O18
chebi:71504				flavagline		flavaglines		chebi:37407		wikipedia	Flavagline;	;pmid	22071525	23072299;	;formula	
chebi:73414				Asn-Trp-Asp-Ser		N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(O)=O	C22H28N6O9	L-asparaginyl-L-tryptophyl-L-alpha-aspartyl-L-serine	InChI=1S/C22H28N6O9/c23-12(6-17(24)30)19(33)26-14(5-10-8-25-13-4-2-1-3-11(10)13)20(34)27-15(7-18(31)32)21(35)28-16(9-29)22(36)37/h1-4,8,12,14-16,25,29H,5-7,9,23H2,(H2,24,30)(H,26,33)(H,27,34)(H,28,35)(H,31,32)(H,36,37)/t12-,14-,15-,16-/m0/s1	L-Asn-L-Trp-L-Asp-L-Ser	520.49250	N-W-D-S	WSNSZZGIMVHDHF-TUUVXOQKSA-N	NWDS		chebi:48030		formula	C22H28N6O9
chebi:97179				(3S,6aS,8R,10aS)-8-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		SSPYWNJKRFMGCQ-WZGPROSRSA-N	C21H31N3O6	InChI=1S/C21H31N3O6/c1-23(2)20(26)10-17-7-8-18-19(30-17)13-29-12-15(25)11-24(18)21(27)22-14-5-4-6-16(9-14)28-3/h4-6,9,15,17-19,25H,7-8,10-13H2,1-3H3,(H,22,27)/t15-,17+,18-,19+/m0/s1	CN(C)C(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2C(=O)NC3=CC(=CC=C3)OC)O	421.488				lincs	LSM-8558;	;formula	C21H31N3O6
chebi:104560				N-[(5S,6S,9R)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C28H35N3O5/c1-18-15-31(27(33)21-10-11-21)19(2)17-36-24-14-22(29-26(32)20-8-6-5-7-9-20)12-13-23(24)28(34)30(3)16-25(18)35-4/h5-9,12-14,18-19,21,25H,10-11,15-17H2,1-4H3,(H,29,32)/t18-,19+,25+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4	493.596	OQUNXXZCDPSMLO-OSWQYVSFSA-N	C28H35N3O5		chebi:24995		lincs	LSM-15924;	;formula	C28H35N3O5
chebi:27621		chebi:6186	chebi:21237		L-arginine ester		C6H13N4O2R	L-arginine esters	L-Arginine ester	173.19300	N[C@@H](CCCNC(N)=N)C(=O)O[*]		chebi:46874		kegg	C02424;	;formula	C6H13N4O2R
chebi:69477				cannabigerol		InChI=1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3/b17-12+	QXACEHWTBCFNSA-SFQUDFHCSA-N	Resorcinol, 2-(3,7-dimethyl-2,6-octadienyl)-5-pentyl-	C21H32O2	1,3-Benzenediol, 2-(3,7-dimethyl-2,6-octadienyl)-5-pentyl-,(E)-	CCCCCc1cc(O)c(C\\C=C(/C)CCC=C(C)C)c(O)c1	316.47760				cas	25654-31-3;	;pmid	21902175;	;formula	C21H32O2
chebi:80563				Aldoifosfamide		IPTJZZUYNOWWHM-UHFFFAOYSA-N	InChI=1S/C7H15Cl2N2O3P/c8-2-4-10-15(13,11-5-3-9)14-7-1-6-12/h6H,1-5,7H2,(H2,10,11,13)	277.08500	ClCCNP(=O)(NCCCl)OCCC=O	C7H15Cl2N2O3P				cas	120144-70-9;	;kegg	C16556;	;formula	C7H15Cl2N2O3P
chebi:125349				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenyl-1-piperazinyl)ethanone		C34H41N3O5	WFSMXLKWCXLDNK-KYXYXWHUSA-N	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@@H]1CC(=O)N5CCN(CC5)C6=CC=CC=C6	InChI=1S/C34H41N3O5/c38-28-23-37(22-26-11-13-30(14-12-26)41-29-9-5-2-6-10-29)32-16-15-31(42-33(32)25-40-24-28)21-34(39)36-19-17-35(18-20-36)27-7-3-1-4-8-27/h1-14,28,31-33,38H,15-25H2/t28-,31+,32+,33-/m1/s1	571.708		chebi:35618		lincs	LSM-36821;	;formula	C34H41N3O5
chebi:113720				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		C33H40N4O6	InChI=1S/C33H40N4O6/c1-21-18-37(22(2)20-38)32(40)26-11-7-13-28(34-31(39)24-14-16-42-17-15-24)30(26)43-29(21)19-36(3)33(41)35-27-12-6-9-23-8-4-5-10-25(23)27/h4-13,21-22,24,29,38H,14-20H2,1-3H3,(H,34,39)(H,35,41)/t21-,22-,29-/m0/s1	588.695	XPBUGQRVLIPCFW-SYZUXVNWSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO				lincs	LSM-25152;	;formula	C33H40N4O6
chebi:122745				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenoxybenzamide		C30H35N3O5	HUDWACAATGSXNV-PHVLTXCSSA-N	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C30H35N3O5/c1-20-17-31-21(2)19-37-27-15-12-23(16-26(27)30(35)33(3)18-28(20)36-4)32-29(34)22-10-13-25(14-11-22)38-24-8-6-5-7-9-24/h5-16,20-21,28,31H,17-19H2,1-4H3,(H,32,34)/t20-,21+,28-/m1/s1	517.617		chebi:35618		lincs	LSM-34188;	;formula	C30H35N3O5
chebi:120238				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3-oxanyl]cyclobutanecarboxamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3CCC3	PHXITHQOKRDDQC-UDTPNQRGSA-N	C21H30N2O4	InChI=1S/C21H30N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,14,16-19,24H,5,8-13H2,1H3,(H,22,25)(H,23,26)/t14-,17-,18-,19+/m0/s1	374.475				lincs	LSM-31681;	;formula	C21H30N2O4
chebi:101475				LSM-12838		C27H36N2O3	436.587	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4CC4)[C@@H](C)CO	XOTAGUVNSWBDBY-CUVVAGTFSA-N	InChI=1S/C27H36N2O3/c1-19-14-29(20(2)17-30)27(31)25-11-7-6-10-24(25)23-9-5-4-8-22(23)18-32-26(19)16-28(3)15-21-12-13-21/h4-11,19-21,26,30H,12-18H2,1-3H3/t19-,20-,26+/m0/s1				lincs	LSM-12838;	;formula	C27H36N2O3
chebi:72634				impatienol		CC(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O	2,2'-ethane-1,1-diylbis(3-hydroxy-1,4-naphthoquinone)	C22H14O6	InChI=1S/C22H14O6/c1-10(15-17(23)11-6-2-4-8-13(11)19(25)21(15)27)16-18(24)12-7-3-5-9-14(12)20(26)22(16)28/h2-10,27-28H,1H3	374.34300	GCPCQGFKPFLVPN-UHFFFAOYSA-N	2,2'-ethylenebis(3-hydroxy-1,4-naphthoquinone)		chebi:132157		pmid	11824545	12033510	10641051;	;formula	C22H14O6;	;reaxys	2678514
chebi:84101				2-methoxy-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]acetamide		InChI=1S/C10H18N2O3/c1-15-8-9(13)11-5-4-10(14)12-6-2-3-7-12/h2-8H2,1H3,(H,11,13)	COCC(=O)NCCC(=O)N1CCCC1	2-methoxy-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]acetamide	C10H18N2O3	214.26150	SZGIMRYWFNAKJW-UHFFFAOYSA-N		chebi:29347		formula	C10H18N2O3
chebi:125212				3-[3-(4-tert-butylphenoxy)propyl]-1,3-benzothiazol-2-one		CBWRIRMQOLBIDB-UHFFFAOYSA-N	341.469	CC(C)(C)C1=CC=C(C=C1)OCCCN2C3=CC=CC=C3SC2=O	C20H23NO2S	InChI=1S/C20H23NO2S/c1-20(2,3)15-9-11-16(12-10-15)23-14-6-13-21-17-7-4-5-8-18(17)24-19(21)22/h4-5,7-12H,6,13-14H2,1-3H3				lincs	LSM-36680;	;formula	C20H23NO2S
chebi:81918				fentin acetate		Tin triphenyl acetate	Triphenylaceto stannane	WDQNIWFZKXZFAY-UHFFFAOYSA-M	Triphenyl-zinnacetat	409.07000	Triphenylstannium acetate	Fentin azetat	acetoxy(triphenyl)stannane	Phentin acetate	Phentinoacetate	(Acetyloxy)triphenylstannane	Triphenyltin acetate	Acetatotriphenylstannane	Triphenyltin(IV) acetate	InChI=1S/3C6H5.C2H4O2.Sn/c3*1-2-4-6-5-3-1;1-2(3)4;/h3*1-5H;1H3,(H,3,4);/q;;;;+1/p-1	triphenylstannyl acetate	CC(=O)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	Acetoxy-triphenyl-stannan	Acetoxytriphenyltin	Acetic acid, triphenylstannyl ester	C20H18O2Sn	Acetoxytriphenylstannane		chebi:47622		wikipedia	Fentin_acetate;	;cas	900-95-8;	;kegg	C18728;	;hmdb	HMDB31789;	;formula	C20H18O2Sn;	;agr	IND91037778;	;patent	GB2262037;	;pmid	3567403	15669734;	;reaxys	3819297
chebi:3289				Cadiamine		C15H26N2O3	OCC1CC(CN2CCC(O)CC12)C1CCCC(=O)N1	XFWSJSOEWSRENH-UHFFFAOYSA-N	Cadiamine	282.379	InChI=1S/C15H26N2O3/c18-9-11-6-10(13-2-1-3-15(20)16-13)8-17-5-4-12(19)7-14(11)17/h10-14,18-19H,1-9H2,(H,16,20)				cas	58071-45-7;	;kegg	C10756;	;knapsack	C00002213;	;formula	C15H26N2O3
chebi:4368				Dehydrongaione		InChI=1S/C15H20O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7-8,10,14H,4,6,9H2,1-3H3/t14-,15+/m0/s1	QQYXBLIHHIHFCW-LSDHHAIUSA-N	C15H20O3	Dehydrongaione	CC(C)=CC(=O)C[C@@]1(C)CC[C@H](O1)c1ccoc1	248.318				cas	41059-84-1;	;kegg	C09660;	;knapsack	C00003128;	;formula	C15H20O3
chebi:30799				dioxosuccinic acid		C4H2O6	InChI=1S/C4H2O6/c5-1(3(7)8)2(6)4(9)10/h(H,7,8)(H,9,10)	BLNNXYDKWOJQGK-UHFFFAOYSA-N	dioxosuccinic acid	2,3-dioxobutanedioic acid	146.05508	OC(=O)C(=O)C(=O)C(O)=O		chebi:36145	chebi:51869		cas	7580-59-8;	;beilstein	956740;	;formula	C4H2O6
chebi:77722				apigenin 7-O-beta-D-glucoside(1-)		InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/p-1/t16-,18-,19+,20-,21-/m1/s1	apigenin 7-O-beta-D-glucoside	7-(beta-D-glucopyranosyloxy)-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-olate	431.37010	OC[C@H]1O[C@@H](Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	C21H19O10	KMOUJOKENFFTPU-QNDFHXLGSA-M				formula	C21H19O10
chebi:74102				cholesteryl (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C	Cholest-5-en-3beta-yl (4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid)	22:6 Cholesteryl ester	C49H76O2	cholesterol ester(22:6(4Z,7Z,10Z,13Z,16Z,19Z))	CE 22:6(4Z,7Z,10Z,13Z,16Z,19Z)	InChI=1S/C49H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h8-9,11-12,14-15,17-18,20-21,23-24,30,39-40,42-46H,7,10,13,16,19,22,25-29,31-38H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1	(3beta)-cholest-5-en-3-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	CE(22:6(4Z,7Z,10Z,13Z,16Z,19Z))	CE(22:6)	cholest-5-en-3beta-yl (4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoate)	697.12650	cholesterol ester 22:6(4Z,7Z,10Z,13Z,16Z,19Z)	VOEVEGPMRIYYKC-HNJOWPRISA-N		chebi:74103		hmdb	HMDB06733;	;reaxys	8381027;	;formula	C49H76O2;	;lipid_maps_instance	LMST01020019
chebi:5731				hispidol		KEZLDSPIRVZOKZ-AUWJEWJLSA-N	Oc1ccc(\\C=C2/Oc3cc(O)ccc3C2=O)cc1	(2Z)-6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-1-benzofuran-3(2H)-one	InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)7-14-15(18)12-6-5-11(17)8-13(12)19-14/h1-8,16-17H/b14-7-	254.23750	C15H10O4				kegg	C08644;	;formula	C15H10O4;	;cas	5786-54-9;	;reaxys	22639;	;knapsack	C00008024;	;pmid	12083460	19571306
chebi:128693				(2R)-2-[(4S,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-8-(4-fluorophenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C25H33FN2O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO	CNGAJTGATCBZHJ-HOOSLVGPSA-N	476.606	InChI=1S/C25H33FN2O4S/c1-17-13-28(18(2)16-29)33(30,31)25-11-8-21(20-6-9-22(26)10-7-20)12-23(25)32-24(17)15-27(3)14-19-4-5-19/h6-12,17-19,24,29H,4-5,13-16H2,1-3H3/t17-,18+,24+/m0/s1				lincs	LSM-40247;	;formula	C25H33FN2O4S
chebi:22496				aminobiphenyl				chebi:50471		formula	
chebi:101128				LSM-12497		C32H39N5O5	WBCPGODJHKXDGU-IOKPGSKQSA-N	573.684	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C32H39N5O5/c1-19-15-37(20(2)17-38)31(39)30-28(25-13-9-10-14-26(25)36(30)6)24-12-8-7-11-23(24)18-41-27(19)16-35(5)32(40)33-29-21(3)34-42-22(29)4/h7-14,19-20,27,38H,15-18H2,1-6H3,(H,33,40)/t19-,20+,27-/m1/s1		chebi:46867		lincs	LSM-12497;	;formula	C32H39N5O5
chebi:9421		chebi:45973		tazobactam		tazobactamum	300.29100	C10H12N4O5S	(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(1H-1,2,3-triazol-1-yl)methyl]-4lambda(6)-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O	InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1	tazobactam	LPQZKKCYTLCDGQ-WEDXCCLWSA-N	(2S,3S,5S)-3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide		chebi:25865		wikipedia	Tazobactam;	;lincs	LSM-5323;	;kegg	D00660	C07771;	;pdbechem	TAZ;	;formula	300.29100	C10H12N4O5S;	;cas	89786-04-9;	;drugbank	DB01606;	;pmid	25609660	25662788	25512410	25529765	25098503	25670823;	;reaxys	4787944
chebi:31809				Mefruside		C13H19ClN2O5S2	Mefruside				cas	7195-27-9;	;kegg	D01877;	;formula	C13H19ClN2O5S2
chebi:114315				4,8-dimethyl-1-(phenylmethyl)-3H-1,5-benzodiazepin-2-one		CC1=NC2=C(C=C(C=C2)C)N(C(=O)C1)CC3=CC=CC=C3	InChI=1S/C18H18N2O/c1-13-8-9-16-17(10-13)20(18(21)11-14(2)19-16)12-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3	KUQWFPDSBDBWKK-UHFFFAOYSA-N	278.349	C18H18N2O				lincs	LSM-25775;	;formula	C18H18N2O
chebi:68706				globosumone B		C[C@H](O)CC(=O)COC(=O)c1c(C)cc(O)cc1O	268.26250	C13H16O6	(4S)-4-hydroxy-2-oxopentyl 2,4-dihydroxy-6-methylbenzoate	XPROBYNUZWGFGY-QMMMGPOBSA-N	InChI=1S/C13H16O6/c1-7-3-9(15)5-11(17)12(7)13(18)19-6-10(16)4-8(2)14/h3,5,8,14-15,17H,4,6H2,1-2H3/t8-/m0/s1	2'-oxo-4'S-hydroxypentyl orsellinate		chebi:36054		chemspider	9657373;	;reaxys	11045322;	;formula	C13H16O6;	;pmid	15921417
chebi:43				(+)-Prosopinine		KYBOBXNXZQTAKA-NXHRZFHOSA-N	CCC(=O)CCCCCCCCC[C@@H]1CC[C@H](O)[C@@H](CO)N1	313.476	C18H35NO3	InChI=1S/C18H35NO3/c1-2-16(21)11-9-7-5-3-4-6-8-10-15-12-13-18(22)17(14-20)19-15/h15,17-20,22H,2-14H2,1H3/t15-,17-,18+/m1/s1	(+)-Prosopinine				cas	14058-39-0;	;kegg	C10167;	;knapsack	C00002067;	;formula	C18H35NO3
chebi:125759				N-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		DQZQMUYWPNMKBM-SXGZJXTBSA-N	403.516	InChI=1S/C22H33N3O4/c1-14-11-25(15(2)13-26)21(27)10-17-9-18(23-22(28)16-5-6-16)7-8-19(17)29-20(14)12-24(3)4/h7-9,14-16,20,26H,5-6,10-13H2,1-4H3,(H,23,28)/t14-,15-,20+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C)[C@H](C)CO	C22H33N3O4				lincs	LSM-37328;	;formula	C22H33N3O4
chebi:59468				(S)-chlormezanone		WEQAYVWKMWHEJO-NSHDSACASA-N	CN1[C@H](c2ccc(Cl)cc2)S(=O)(=O)CCC1=O	InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3/t11-/m0/s1	(S)-chlormethazanone	(2S)-2-(p-chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one 1,1-dioxide	C11H12ClNO3S	(2S)-2-(4-chlorophenyl)-3-methyl-1,3-thiazinan-4-one 1,1-dioxide	273.73600	(2S)-2-(p-chlorphenyl)-3-methyl-1,3-perhydrothiazin-4-on-1,1-dioxide		chebi:3619		formula	C11H12ClNO3S
chebi:87646				night blue(1+)		526.73310	C37H40N3	InChI=1S/C37H39N3/c1-5-39(6-2)31-22-18-28(19-23-31)37(29-20-24-32(25-21-29)40(7-3)8-4)35-26-27-36(34-17-13-12-16-33(34)35)38-30-14-10-9-11-15-30/h9-27H,5-8H2,1-4H3/p+1	night blue cation	CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1ccc(Nc2ccccc2)c2ccccc12	IASHCGVANDLVPW-UHFFFAOYSA-O	4-{(4-anilinonaphthalen-1-yl)[4-(diethylamino)phenyl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium				formula	C37H40N3
chebi:39057				2,2',2''-ammoniotriacetate		[H][N+](CC([O-])=O)(CC([O-])=O)CC([O-])=O	189.12292	MGFYIUFZLHCRTH-UHFFFAOYSA-L	2,2',2''-ammoniotriacetate	C6H7NO6	InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-2		chebi:39056		gmelin	1242660;	;formula	C6H7NO6
chebi:63928				menadione sodium sulfonate		Natrium menadionsulfonicum	menadione sodium bisulfite	bisulfite sodique de menadione	sodium dihydromenadione-2-sulfonate	XDPFHGWVCTXHDX-UHFFFAOYSA-M	Menachinonum natrium bisulfurosum	menadioni natrii bisulfis	Menadione sodium hydrogen sulfite	2-Methyl-1,4-naphthoquinone sodium bisulfite	2-Methylnaphthoquinone sodium hydrogen sulfite	Vitamin K3 sodium bisulfite	2,3-Dihydro-2-methyl-1,4-naphthoquinone-2-sulfonate sodium	2-Methyl-1,4-naphthoquinone sodium hydrogen sulfite	[Na+].CC1(CC(=O)c2ccccc2C1=O)S([O-])(=O)=O	bisulfito sodico de menadiona	276.24100	Menaphthone sodium bisulphite	1,2,3,4-Tetrahydro-2-methyl-1,4-dioxo-2-naphthalenesulfonic acid sodium salt	Menaphthone sodium bisulfite	Menadione sodium bisulfite anhydrous	Menadioni natrii hydrogensulfis	Sodium menadione bisulfite	InChI=1S/C11H10O5S.Na/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13;/h2-5H,6H2,1H3,(H,14,15,16);/q;+1/p-1	sodium 2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonate	C11H9NaO5S				cas	130-37-0;	;kegg	D08177	C18378;	;reaxys	3922400;	;formula	C11H9NaO5S
chebi:34000				(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene		451.495	C20H25N3O7S	N[C@@H](CCC(=O)N[C@@H](CS[C@H]1C=Cc2ccccc2[C@@H]1O)C(=O)NCC(O)=O)C(O)=O	InChI=1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(24)23-14(19(28)22-9-17(25)26)10-31-15-7-5-11-3-1-2-4-12(11)18(15)27/h1-5,7,13-15,18,27H,6,8-10,21H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)/t13-,14-,15-,18-/m0/s1	(1S)-Hydroxy-(2S)-glutathionyl-1,2-dihydronaphthalene	HBBDHJOSZGOTBV-XSWJXKHESA-N		chebi:16670		kegg	C14792;	;formula	C20H25N3O7S
chebi:58292				(S)-naringenin(1-)		(S)-naringenin anion	C15H11O5	(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochroman-7-olate	FTVWIRXFELQLPI-ZDUSSCGKSA-M	Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc([O-])cc2O1	InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/p-1/t13-/m0/s1	271.24480				metacyc	NARINGENIN-CMPD;	;formula	C15H11O5
chebi:30047				vanadium dioxide		InChI=1S/2O.V	O2V	vanadium dioxide	GRUMUEUJTSXQOI-UHFFFAOYSA-N	O=[V]=O	[VO2]	vanadium(IV) oxide	VO2	82.94030				cas	12036-21-4;	;gmelin	873472;	;molbase	1571;	;formula	O2V
chebi:133083				2-hydroxy-3-methylpentanoic acid		OC(C(CC)C)C(O)=O	alpha-hydroxy-beta-methylpentanoic acid	RILPIWOPNGRASR-UHFFFAOYSA-N	2-Hydroxy-3-methylvaleric acid	2-hydroxy-3-methylpentanoic acid	alpha-hydroxy-beta-methylvaleric acid	isoleucic acid	132.158	C6H12O3	InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)		chebi:35819	chebi:10283	chebi:26666		cas	488-15-3;	;reaxys	1752530;	;formula	C6H12O3
chebi:39174				2-chloropyridine		InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H	o-chloropyridine	113.54470	Clc1ccccn1	OKDGRDCXVWSXDC-UHFFFAOYSA-N	alpha-chloropyridine	C5H4ClN	2-chloropyridine		chebi:39172		beilstein	105788;	;cas	109-09-1;	;gmelin	130818;	;formula	C5H4ClN
chebi:13209				long-chain fatty acid ethyl ester		CCOC([*])=O	73.07060	a long-chain fatty acyl ethyl ester	C3H5O2R	long-chain fatty acyl ethyl esters	long-chain fatty acyl ethyl ester	long-chain fatty acid ethyl esters		chebi:78206		formula	C3H5O2R
chebi:114555				2-(3-oxo-2,4-dihydroquinoxalin-1-yl)-2-phenyl-N-(4-propan-2-ylphenyl)acetamide		CBOBFTJZIOZMDZ-UHFFFAOYSA-N	C25H25N3O2	399.486	CC(C)C1=CC=C(C=C1)NC(=O)C(C2=CC=CC=C2)N3CC(=O)NC4=CC=CC=C43	InChI=1S/C25H25N3O2/c1-17(2)18-12-14-20(15-13-18)26-25(30)24(19-8-4-3-5-9-19)28-16-23(29)27-21-10-6-7-11-22(21)28/h3-15,17,24H,16H2,1-2H3,(H,26,30)(H,27,29)		chebi:22475		lincs	LSM-26016;	;formula	C25H25N3O2
chebi:123193				3-[[(1-tert-butyl-5-tetrazolyl)methyl-(thiophen-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one		C23H28N6O2S	QURJSJMDOQGACP-UHFFFAOYSA-N	452.574	CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=CS3)CC4=NN=NN4C(C)(C)C	InChI=1S/C23H28N6O2S/c1-5-31-18-8-9-20-16(12-18)11-17(22(30)24-20)13-28(14-19-7-6-10-32-19)15-21-25-26-27-29(21)23(2,3)4/h6-12H,5,13-15H2,1-4H3,(H,24,30)				lincs	LSM-34635;	;formula	C23H28N6O2S
chebi:109111				2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetic acid pentyl ester		CCCCCOC(=O)CC1=C(C2=CC=CC=C2NC1=O)O	LCKMLFNQPPFLMU-UHFFFAOYSA-N	InChI=1S/C16H19NO4/c1-2-3-6-9-21-14(18)10-12-15(19)11-7-4-5-8-13(11)17-16(12)20/h4-5,7-8H,2-3,6,9-10H2,1H3,(H2,17,19,20)	289.327	C16H19NO4				lincs	LSM-20509;	;formula	C16H19NO4
chebi:35844				arsine oxide		AsH3O	H3As=O	arsine oxide	[H][As]([H])([H])=O	CXKRDMQZBMZKKJ-UHFFFAOYSA-N	arsane oxide	93.94482	InChI=1S/AsH3O/c1-2/h1H3				cas	31219-53-1;	;gmelin	1472251;	;formula	AsH3O
chebi:17269		chebi:12420	chebi:21430	chebi:6387		Latia luciferin		(1E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-enyl formate	(9E)-7,8-dihydro-10-apo-beta-caroten-10-yl formate	Latia luciferin	[H]C(=O)O\\C=C(/C)CCC1=C(C)CCCC1(C)C	latiluciferin	InChI=1S/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3/b12-10+	MJURCEOLOMHLAX-ZRDIBKRKSA-N	C15H24O2	236.34986		chebi:52343		cas	21730-91-6;	;kegg	C02293;	;formula	C15H24O2;	;lipid_maps_instance	LMPR0103050003;	;metacyc	LATIA-LUCIFERIN;	;pmid	4506078	5650377;	;reaxys	1876844
chebi:99077				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-methoxyacetamide		YLZXNIXKCHRFQK-WTFQOOOSSA-N	420.457	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)N4CCOCC4	InChI=1S/C21H28N2O7/c1-27-12-19(25)22-13-2-3-17-15(8-13)16-9-14(29-18(11-24)21(16)30-17)10-20(26)23-4-6-28-7-5-23/h2-3,8,14,16,18,21,24H,4-7,9-12H2,1H3,(H,22,25)/t14-,16+,18-,21-/m0/s1	C21H28N2O7				lincs	LSM-10456;	;formula	C21H28N2O7
chebi:86255				1-[(11Z)-octadecenoyl]-sn-glycero-3-phosphocholine		1-Vaccenoyl-glycero-3-phosphocholine	(2R)-2-hydroxy-3-{[(11Z)-octadec-11-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	LPC(18:1)	LysoPC(18:1(11Z))	Lysophosphatidylcholine(18:1)	521.66730	LysoPC(18:1)	InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h10-11,25,28H,5-9,12-24H2,1-4H3/b11-10-/t25-/m1/s1	C26H52NO7P	PZRFVAHZNWPPAC-VBKSFVIKSA-N	CCCCCC\\C=C/CCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C		chebi:58168	chebi:64566		hmdb	HMDB10385;	;formula	C26H52NO7P;	;lipid_maps_instance	LMGP01050138
chebi:51356		chebi:58108		penicillinate anion		penicillin anion	penicillin	penicillin anions	C9H10N2O4SR	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC([*])=O)C([O-])=O	242.25200		chebi:47811	chebi:35757		formula	C9H10N2O4SR
chebi:70364				Maoesin B, (rel)-		C22H32O7	JCFNABVWPGSVJZ-WLYZDMOJSA-N	[H][C@@]12CC[C@@]3([H])[C@@]45CO[C@@](O)([C@H](O)[C@]4([H])[C@@](C)(CC[C@H]5O)COC(C)=O)[C@]3(C1)[C@H](O)C2=C	408.48530	rel-19-acetoxy-1beta,6alpha,7beta,15beta-tetrahydroxy-7R,20-epoxy-ent-kaur-16-ene	InChI=1S/C22H32O7/c1-11-13-4-5-14-20-10-29-22(27,21(14,8-13)17(11)25)18(26)16(20)19(3,7-6-15(20)24)9-28-12(2)23/h13-18,24-27H,1,4-10H2,2-3H3/t13-,14+,15-,16-,17-,18-,19+,20-,21+,22+/m1/s1				pmid	20949916;	;formula	C22H32O7
chebi:132558				lysophosphatidylethanolamine 20:2		LPE(20:2)	LysoPE(20:2)	PE 20:2_0.0	C25H48NO7P	Lyso-PE(20:2)	[C@](CO*)(O*)([H])COP(OCCN)(=O)O	Lysophosphatidylethanolamine(20:2)	213.126	LPE 20:2		chebi:64574		formula	C25H48NO7P
chebi:99866				2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[[oxo(propylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide		InChI=1S/C20H29N3O4/c1-2-11-22-20(26)23-17-9-8-16(27-18(17)14-24)13-19(25)21-12-10-15-6-4-3-5-7-15/h3-9,16-18,24H,2,10-14H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17+,18+/m0/s1	CCCNC(=O)N[C@@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NCCC2=CC=CC=C2	375.463	C20H29N3O4	UYZCTKNUILRIOW-RCCFBDPRSA-N				lincs	LSM-11245;	;formula	C20H29N3O4
chebi:101930				LSM-13291		RWOMJVAVZPFCIF-IEOSBIPESA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C#N)[C@H](C)CO	InChI=1S/C30H33N3O5S/c1-21-17-33(22(2)19-34)30(35)28-14-7-6-13-27(28)26-12-5-4-10-24(26)20-38-29(21)18-32(3)39(36,37)25-11-8-9-23(15-25)16-31/h4-15,21-22,29,34H,17-20H2,1-3H3/t21-,22-,29-/m1/s1	C30H33N3O5S	547.667		chebi:35358		lincs	LSM-13291;	;formula	C30H33N3O5S
chebi:123758				1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C34H52N4O6	JCVAFPCEYZSYDX-KYFCECMNSA-N	InChI=1S/C34H52N4O6/c1-23(2)35-34(41)36-28-13-16-31-30(18-28)33(40)38(25(4)22-39)19-24(3)32(43-17-9-8-10-26(5)44-31)21-37(6)20-27-11-14-29(42-7)15-12-27/h11-16,18,23-26,32,39H,8-10,17,19-22H2,1-7H3,(H2,35,36,41)/t24-,25-,26+,32+/m0/s1	612.801	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-35200;	;formula	C34H52N4O6
chebi:62345				L-rhamnose		L-rhamnoses		chebi:26546		wikipedia	Rhamnose;	;drugbank	DB02961;	;kegg	C00507;	;hmdb	HMDB00849;	;pmid	19913595	22770225
chebi:117311				2-[(1R,3S,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclopentylacetamide		C26H31N3O5	465.542	InChI=1S/C26H31N3O5/c30-15-23-25-21(13-19(33-23)14-24(31)27-16-8-4-5-9-16)20-12-18(10-11-22(20)34-25)29-26(32)28-17-6-2-1-3-7-17/h1-3,6-7,10-12,16,19,21,23,25,30H,4-5,8-9,13-15H2,(H,27,31)(H2,28,29,32)/t19-,21-,23+,25+/m0/s1	C1CCC(C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5	MCJXNBRGFCMFNB-FEGXGRLVSA-N				lincs	LSM-28760;	;formula	C26H31N3O5
chebi:69809				Chaxamycin A, rel-		C[C@H]1\\C=C\\C=C/C(=O)NC2=C(C)C(=O)c3c(C(=O)\\C(C)=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)c(O)c(C)c(O)c3C2=O	InChI=1S/C35H45NO10/c1-14-11-9-10-12-22(37)36-26-17(4)32(43)23-24(33(44)21(8)34(45)25(23)35(26)46)29(40)16(3)13-15(2)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-15,18-20,27-28,30-31,38-39,41-42,44-45H,1-8H3,(H,36,37)/b11-9+,12-10-,16-13+/t14-,15-,18+,19+,20+,27-,28-,30+,31+/m0/s1	OWRAZHDHNJAEKU-NMCWGSMOSA-N	C35H45NO10	639.73250		chebi:24995		pmid	21553813;	;formula	C35H45NO10
chebi:109660				4-[[6-methyl-2-(6-oxo-1-cyclohexa-2,4-dienylidene)-1H-pyrimidin-4-yl]amino]benzoic acid methyl ester		C19H17N3O3	335.357	BVCQUUUUVQGAJH-UHFFFAOYSA-N	CC1=CC(=NC(=C2C=CC=CC2=O)N1)NC3=CC=C(C=C3)C(=O)OC	InChI=1S/C19H17N3O3/c1-12-11-17(21-14-9-7-13(8-10-14)19(24)25-2)22-18(20-12)15-5-3-4-6-16(15)23/h3-11,20H,1-2H3,(H,21,22)		chebi:36054		lincs	LSM-21088;	;formula	C19H17N3O3
chebi:115219				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		468.546	C25H32N4O5	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=NC=C3	WMTZQZROEPTADL-DGGJZMOXSA-N	InChI=1S/C25H32N4O5/c1-16-13-29(24(31)19-8-10-26-11-9-19)17(2)15-34-22-7-6-20(27-18(3)30)12-21(22)25(32)28(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23+/m1/s1		chebi:24995		lincs	LSM-26677;	;formula	C25H32N4O5
chebi:120995				3-[(4-methoxyphenoxy)methyl]-N-(4-nitro-1-pyrazolyl)benzamide		368.344	KZASASKOUULWBZ-UHFFFAOYSA-N	COC1=CC=C(C=C1)OCC2=CC=CC(=C2)C(=O)NN3C=C(C=N3)[N+](=O)[O-]	C18H16N4O5	InChI=1S/C18H16N4O5/c1-26-16-5-7-17(8-6-16)27-12-13-3-2-4-14(9-13)18(23)20-21-11-15(10-19-21)22(24)25/h2-11H,12H2,1H3,(H,20,23)		chebi:22723		lincs	LSM-32438;	;formula	C18H16N4O5
chebi:74251				glycerol mono(keto-meromycolate)		C84H164O6	CAFCXJLNGZTNND-UHFFFAOYSA-N	2,3-dihydroxypropyl 2-{1-hydroxy-15-[2-(19-methyl-18-oxooctatriacontyl)cyclopropyl]pentadecyl}tetracosanoate	CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCCC)C(=O)OCC(O)CO	InChI=1S/C84H164O6/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-30-34-41-47-53-59-65-71-81(84(89)90-76-80(86)75-85)83(88)73-67-61-55-49-43-37-36-40-46-52-58-64-70-79-74-78(79)69-63-57-51-45-39-33-29-27-31-35-42-48-54-60-66-72-82(87)77(3)68-62-56-50-44-38-32-28-25-21-19-17-15-13-11-9-7-5-2/h77-81,83,85-86,88H,4-76H2,1-3H3	1270.19740		chebi:74253		pmid	23727893;	;formula	C84H164O6
chebi:123436				4-ethyl-5-hydroxy-7-methyl-6-(1-piperidinylmethyl)-1-benzopyran-2-one		CCC1=CC(=O)OC2=C1C(=C(C(=C2)C)CN3CCCCC3)O	301.381	C18H23NO3	DPVJOADKPAHYPA-UHFFFAOYSA-N	InChI=1S/C18H23NO3/c1-3-13-10-16(20)22-15-9-12(2)14(18(21)17(13)15)11-19-7-5-4-6-8-19/h9-10,21H,3-8,11H2,1-2H3				lincs	LSM-34878;	;formula	C18H23NO3
chebi:79928				Asiaticoside		959.12150	InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	WYQVAPGDARQUBT-FGWHUCSPSA-N	Madecassol	C48H78O19				cas	16830-15-2;	;kegg	C15428	D07576;	;formula	C48H78O19
chebi:49328				bipiperidine		C10H20N2	bipiperidine				formula	C10H20N2
chebi:105954				N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(thiophen-2-ylsulfonylamino)benzamide		C1OC2=C(O1)C=C(C=C2)C=NNC(=O)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=CS4	OZIRVXNVZPXFHI-UHFFFAOYSA-N	429.472	InChI=1S/C19H15N3O5S2/c23-19(21-20-11-13-3-8-16-17(10-13)27-12-26-16)14-4-6-15(7-5-14)22-29(24,25)18-2-1-9-28-18/h1-11,22H,12H2,(H,21,23)	C19H15N3O5S2		chebi:35358		lincs	LSM-17315;	;formula	C19H15N3O5S2
chebi:99328				2-cyclopropyl-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]acetamide		C1CC1CC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC(F)(F)F	InChI=1S/C15H21F3N2O4/c16-15(17,18)8-19-13(22)6-10-3-4-11(12(7-21)24-10)20-14(23)5-9-1-2-9/h3-4,9-12,21H,1-2,5-8H2,(H,19,22)(H,20,23)/t10-,11-,12+/m1/s1	350.334	QQIOQVYYWJVUEN-UTUOFQBUSA-N	C15H21F3N2O4				lincs	LSM-10707;	;formula	C15H21F3N2O4
chebi:93434				4-[(1-methyl-2-oxo-4-quinolinyl)oxy]-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]butanamide		CN1C2=CC=CC=C2C(=CC1=O)OCCCC(=O)NC3=NC=CC(=C3)C4=CNN=C4	MULJTSUGOUUWJE-UHFFFAOYSA-N	403.435	InChI=1S/C22H21N5O3/c1-27-18-6-3-2-5-17(18)19(12-22(27)29)30-10-4-7-21(28)26-20-11-15(8-9-23-20)16-13-24-25-14-16/h2-3,5-6,8-9,11-14H,4,7,10H2,1H3,(H,24,25)(H,23,26,28)	C22H21N5O3				lincs	LSM-3836;	;formula	C22H21N5O3
chebi:106191				N-[[(2S,3R)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-pyridinecarboxamide		OOKFQDXWWBGNFU-OHUGHZGNSA-N	InChI=1S/C28H34N4O4/c1-19-16-32(20(2)18-33)28(35)24-14-22(9-8-21-6-4-5-7-21)15-30-26(24)36-25(19)17-31(3)27(34)23-10-12-29-13-11-23/h10-15,19-21,25,33H,4-7,16-18H2,1-3H3/t19-,20+,25-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCC3)O[C@@H]1CN(C)C(=O)C4=CC=NC=C4)[C@@H](C)CO	490.595	C28H34N4O4		chebi:25529		lincs	LSM-17552;	;formula	C28H34N4O4
chebi:105525				3-acetamido-5-chloro-2-benzofurancarboxylic acid		InChI=1S/C11H8ClNO4/c1-5(14)13-9-7-4-6(12)2-3-8(7)17-10(9)11(15)16/h2-4H,1H3,(H,13,14)(H,15,16)	253.639	WDSQIXUDTWCQJO-UHFFFAOYSA-N	CC(=O)NC1=C(OC2=C1C=C(C=C2)Cl)C(=O)O	C11H8ClNO4				lincs	LSM-16888;	;formula	C11H8ClNO4
chebi:103589				N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		610.785	InChI=1S/C34H50N4O6/c1-23(2)35-34(42)36-28-15-16-30-29(19-28)33(41)38(25(4)22-39)20-24(3)31(43-17-11-10-12-26(5)44-30)21-37(6)32(40)18-27-13-8-7-9-14-27/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H2,35,36,42)/t24-,25+,26+,31+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	IEZOTXDZAGKSTL-BCVXLEMTSA-N	C34H50N4O6		chebi:24995		lincs	LSM-14933;	;formula	C34H50N4O6
chebi:50310				1,3-oxazolidine		InChI=1S/C3H7NO/c1-2-5-3-4-1/h4H,1-3H2	C1COCN1	73.09382	C3H7NO	oxazolidine	1,3-oxazolidine	WYNCHZVNFNFDNH-UHFFFAOYSA-N		chebi:38330		beilstein	102468;	;cas	504-76-7;	;formula	C3H7NO
chebi:69873				ajugacumbin F		[(1S,2R,4S,4aR,5R,8aR)-4,5-dihydroxy-5-(hydroxymethyl)-1,2-dimethyl-1-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydronaphthalen-4a(2H)-yl]methyl (2E)-2-methylbut-2-enoate	C\\C=C(/C)C(=O)OC[C@@]12[C@@H](O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)CO	InChI=1S/C25H38O7/c1-5-16(2)22(29)32-15-25-19(7-6-9-24(25,30)14-26)23(4,17(3)11-20(25)27)10-8-18-12-21(28)31-13-18/h5,12,17,19-20,26-27,30H,6-11,13-15H2,1-4H3/b16-5+/t17-,19-,20+,23+,24+,25+/m1/s1	C25H38O7	MIOANCGOVTTWSH-DONKYKGPSA-N	450.56500		chebi:51702	chebi:49193	chebi:50523		pmid	21682262;	;formula	C25H38O7;	;reaxys	4336646
chebi:93042				1-(3,4-dihydroxyphenyl)-2-(2-ethyl-1-imidazolyl)ethanone		CCC1=NC=CN1CC(=O)C2=CC(=C(C=C2)O)O	KRFQWVXRVPHWCH-UHFFFAOYSA-N	InChI=1S/C13H14N2O3/c1-2-13-14-5-6-15(13)8-12(18)9-3-4-10(16)11(17)7-9/h3-7,16-17H,2,8H2,1H3	C13H14N2O3	246.262		chebi:76224		lincs	LSM-3321;	;formula	C13H14N2O3
chebi:3157				boschniakine		(7R)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbaldehyde	OPRAONAUWNNOOV-SSDOTTSWSA-N	(R)-6,7-dihydro-7-methyl-5H-2-pyrindine-4-carboxaldehyde	Boschniakine	InChI=1S/C10H11NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4-7H,2-3H2,1H3/t7-/m1/s1	161.20048	C[C@@H]1CCc2c(C=O)cncc12	(R)-6,7-dihydro-7-methyl-5H-2-pyrindinecarboxaldehyde	C10H11NO				cas	18070-40-1;	;beilstein	3934;	;kegg	C09915;	;knapsack	C00001964;	;formula	C10H11NO
chebi:35642				dibenzo[a,d][7]annulene		InChI=1S/C15H12/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-10H,11H2	5H-dibenzo[a,d][7]annulene	C15H12	5H-dibenzo[a,d]cycloheptene	192.25578	C1c2ccccc2C=Cc2ccccc12	QPJORFLSOJAUNL-UHFFFAOYSA-N				formula	C15H12
chebi:87111				4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate		4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate	InChI=1S/C16H12N2O8S2/c19-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)18-17-10-4-2-1-3-5-10/h1-8,19-20H,(H,21,22,23)(H,24,25,26)/p-2	422.39000	IJDLCOIGFNUHAQ-UHFFFAOYSA-L	Oc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O	C16H10N2O8S2	acid red 29(2-)		chebi:33554		formula	C16H10N2O8S2
chebi:97651				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC(F)(F)F	508.445	InChI=1S/C24H23F3N2O7/c25-24(26,27)10-28-21(31)8-14-7-16-15-6-13(2-4-17(15)36-22(16)20(9-30)35-14)29-23(32)12-1-3-18-19(5-12)34-11-33-18/h1-6,14,16,20,22,30H,7-11H2,(H,28,31)(H,29,32)/t14-,16-,20+,22+/m1/s1	IXBLMXNUAYKSQM-ZTVUFDKISA-N	C24H23F3N2O7				lincs	LSM-9030;	;formula	C24H23F3N2O7
chebi:102496				N-[(2R,4aS,12aR)-2-[2-[(1,3-dimethyl-4-pyrazolyl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		KFDLRFOLOVMTJG-UCFCWBNQSA-N	525.598	CC1=NN(C=C1NC(=O)C[C@H]2CC[C@H]3[C@@H](O2)COC4=C(C=C(C=C4)NC(=O)C5CCOCC5)C(=O)N3C)C	C27H35N5O6	InChI=1S/C27H35N5O6/c1-16-21(14-31(2)30-16)29-25(33)13-19-5-6-22-24(38-19)15-37-23-7-4-18(12-20(23)27(35)32(22)3)28-26(34)17-8-10-36-11-9-17/h4,7,12,14,17,19,22,24H,5-6,8-11,13,15H2,1-3H3,(H,28,34)(H,29,33)/t19-,22+,24+/m1/s1				lincs	LSM-13845;	;formula	C27H35N5O6
chebi:1911				4-nitroanisole		COc1ccc(cc1)[N+]([O-])=O	4-Nitrophenyl methyl ether	4-Methoxynitrobenzene	BNUHAJGCKIQFGE-UHFFFAOYSA-N	1-methoxy-4-nitrobenzene	4-Nitroanisole	153.13542	InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3	p-Nitroanisole	C7H7NO3	p-Methoxynitrobenzene		chebi:48976		beilstein	1865361;	;kegg	C07555;	;formula	C7H7NO3;	;cas	100-17-4;	;reaxys	1865361;	;pmid	1796601	20954696
chebi:108571				6-bromo-5-hydroxy-2-methyl-1H-indole-3-carboxylic acid ethyl ester		IHGRXBMSSFFTJL-UHFFFAOYSA-N	C12H12BrNO3	CCOC(=O)C1=C(NC2=CC(=C(C=C21)O)Br)C	298.133	InChI=1S/C12H12BrNO3/c1-3-17-12(16)11-6(2)14-9-5-8(13)10(15)4-7(9)11/h4-5,14-15H,3H2,1-2H3		chebi:46867		lincs	LSM-19945;	;formula	C12H12BrNO3
chebi:128219				[(1R)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-phenylmethanone		InChI=1S/C30H31N3O4/c1-36-22-10-8-20(9-11-22)15-32-17-30(18-33(19-30)29(35)21-6-4-3-5-7-21)27-24-13-12-23(37-2)14-25(24)31-28(27)26(32)16-34/h3-14,26,31,34H,15-19H2,1-2H3/t26-/m0/s1	C30H31N3O4	497.586	YLGFRUMMMRQJOB-SANMLTNESA-N	COC1=CC=C(C=C1)CN2CC3(CN(C3)C(=O)C4=CC=CC=C4)C5=C([C@@H]2CO)NC6=C5C=CC(=C6)OC				lincs	LSM-39774;	;formula	C30H31N3O4
chebi:100855				1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C28H40N4O4	XLOJZIOISXYGBL-UZINWLIJSA-N	496.643	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3	InChI=1S/C28H40N4O4/c1-19(2)29-28(34)30-23-12-13-25-24(14-23)27(33)31(5)17-26(35-6)20(3)15-32(21(4)18-36-25)16-22-10-8-7-9-11-22/h7-14,19-21,26H,15-18H2,1-6H3,(H2,29,30,34)/t20-,21+,26-/m0/s1		chebi:24995		lincs	LSM-12229;	;formula	C28H40N4O4
chebi:94368				LSM-5035		C41H44N4O8	720.812	CCHAFFIHHPEEAJ-MIJGTKDRSA-N	CC1=C2CC3=C(C(=C(N3)C=C4C5=CC=C(C([C@]5(C(=CC6=NC(=CC(=C1CCC(=O)O)N2)C(=C6C)CCC(=O)OC)N4)C)C(=O)OC)C(=O)OC)C)C=C	InChI=1S/C41H44N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,17-19,38,42-43,45H,1,11-12,14-16H2,2-8H3,(H,46,47)/t38?,41-/m1/s1				lincs	LSM-5035;	;formula	C41H44N4O8
chebi:119972				5-[[(4-chlorophenyl)thio]methyl]-2-methyl-1H-pyrazol-3-one		FPBSAQDOGXIBNI-UHFFFAOYSA-N	InChI=1S/C11H11ClN2OS/c1-14-11(15)6-9(13-14)7-16-10-4-2-8(12)3-5-10/h2-6,13H,7H2,1H3	254.737	C11H11ClN2OS	CN1C(=O)C=C(N1)CSC2=CC=C(C=C2)Cl		chebi:35683		lincs	LSM-31415;	;formula	C11H11ClN2OS
chebi:95047				2-[2-chloro-6-ethoxy-4-[(3-methyl-5-oxo-1-phenyl-4-pyrazolylidene)methyl]phenoxy]acetic acid methyl ester		InChI=1S/C22H21ClN2O5/c1-4-29-19-12-15(11-18(23)21(19)30-13-20(26)28-3)10-17-14(2)24-25(22(17)27)16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3	CCOC1=C(C(=CC(=C1)C=C2C(=NN(C2=O)C3=CC=CC=C3)C)Cl)OCC(=O)OC	RKKFQJXGAQWHBZ-UHFFFAOYSA-N	428.866	C22H21ClN2O5		chebi:25384		lincs	LSM-6289;	;formula	C22H21ClN2O5
chebi:31150				9-Hydroxy-3,5,7,11,13,15,17-octaoxo-eicosanoyl-[acp]		9-Hydroxy-3,5,7,11,13,15,17-octaoxo-eicosanoyl-[acp]	C20H25O9SR	CCCC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*]				kegg	C12362;	;formula	C20H25O9SR
chebi:90601				5-oxo-L-proline 2-naphthylamide		N-(5-oxoprolyl)-2-aminonaphthalene	[C@H]1(CCC(N1)=O)C(=O)NC=2C=CC3=C(C2)C=CC=C3	5-oxo-L-proline beta-naphthylamide	BZEPQNMASTUAMY-ZDUSSCGKSA-N	N-naphthalen-2-yl-5-oxo-L-prolinamide	InChI=1S/C15H14N2O2/c18-14-8-7-13(17-14)15(19)16-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H,16,19)(H,17,18)/t13-/m0/s1	N-pyroglutamyl-2-aminonaphthalene	N-(2-naphthyl)-L pyroglutamide	(S)-N-2-Naphthyl-5-oxopyrrolidine-2-carboxamide	254.284	L-pyroglutamic acid 2-naphthylamide	Pyrrolidonyl-beta-naphthylamide	N-(beta-naphthyl)-5-oxo-L-prolinamide	N-(2-naphthyl)-5-oxo-L-prolinamide	C15H14N2O2	N-(beta-naphthyl)-L-pyroglutamide	L-pyroglutamic acid beta-naphthylamide		chebi:22475	chebi:88330		cas	22155-91-5;	;reaxys	5066652;	;formula	C15H14N2O2
chebi:59992				alpha-abequopyranose		alpha-Abe	KYPWIZMAJMNPMJ-KAZBKCHUSA-N	InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6+/m1/s1	148.15710	3,6-dideoxy-alpha-D-xylo-hexopyranose	C6H12O4	C[C@H]1O[C@H](O)[C@H](O)C[C@H]1O		chebi:27778		beilstein	1924412;	;pmid	84796;	;formula	C6H12O4
chebi:33439				3-iodophenol		m-iodophenol	Oc1cccc(I)c1	C6H5IO	InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H	m-hydroxyiodobenzene	3-Jodphenol	FXTKWBZFNQHAAO-UHFFFAOYSA-N	220.00777	3-iodophenol	m-Jodphenol		chebi:24863		cas	626-02-8;	;beilstein	2039304;	;formula	C6H5IO
chebi:96116				LSM-7495		InChI=1S/C30H36N2O4S/c1-23-19-32(24(2)22-33)37(34,35)30-17-16-26(15-14-25-10-6-4-7-11-25)18-28(30)36-29(23)21-31(3)20-27-12-8-5-9-13-27/h4-18,23-24,29,33H,19-22H2,1-3H3/t23-,24-,29+/m0/s1	PPFWZCPDKUHMOP-NDIVSWGXSA-N	C30H36N2O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO	520.685				lincs	LSM-7495;	;formula	C30H36N2O4S
chebi:30194				gamma-aluminium hydroxide		hydrargillite	AlH3O3	aluminium hydroxide (gibbsite type)	gamma-Al(OH)3	gibbsite	Gibbsite (Al(OH)3)	Al(OH)3 (gibbsite type)		chebi:33130		cas	14762-49-3;	;gmelin	262682	813976	813931;	;formula	AlH3O3
chebi:109649				N-[[5-(3-bromophenyl)-2-furanyl]methylideneamino]-5-(2-methoxyphenyl)-1,2,4-triazin-3-amine		InChI=1S/C21H16BrN5O2/c1-28-20-8-3-2-7-17(20)18-13-24-27-21(25-18)26-23-12-16-9-10-19(29-16)14-5-4-6-15(22)11-14/h2-13H,1H3,(H,25,26,27)	RCFJOTXEXWEBHO-UHFFFAOYSA-N	450.288	C21H16BrN5O2	COC1=CC=CC=C1C2=CN=NC(=N2)NN=CC3=CC=C(O3)C4=CC(=CC=C4)Br		chebi:51683		lincs	LSM-21077;	;formula	C21H16BrN5O2
chebi:60498				[3)-beta-D-GlcpNAc-(1->4)-alpha-L-Rhap-(1->]n		365.33310	[3)-beta-D-GlcNAc-(1->4)-alpha-L-Rha-(1->]n	C14H23NO10				pmid	8418039;	;formula	C14H23NO10
chebi:127239				N-ethyl-N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]methanesulfonamide		JMXAVHBHXJKRLD-UXLLHSPISA-N	C17H26N2O5S	370.465	CCN(C[C@H]1[C@@H]([C@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C	InChI=1S/C17H26N2O5S/c1-4-18(25(3,22)23)10-14-17(13-8-6-5-7-9-13)15(11-20)19(14)16(21)12-24-2/h5-9,14-15,17,20H,4,10-12H2,1-3H3/t14-,15+,17-/m0/s1				lincs	LSM-38799;	;formula	C17H26N2O5S
chebi:68189				Tetrahydroauroglaucin		FYGPFTSGVSZKAJ-CMDGGOBGSA-N	302.40790	2-[(1E)-1-Hepten-1-yl]-3,6-dihydroxy-5-(3-methyl-2-buten-1-yl)benzaldehyde	InChI=1S/C19H26O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h8-10,12-13,21-22H,4-7,11H2,1-3H3/b9-8+	CCCCC\\C=C\\c1c(O)cc(CC=C(C)C)c(O)c1C=O	C19H26O3				pmid	21667972;	;formula	C19H26O3
chebi:98007				methyl 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate		371.407	STSQWNRYWIJNCW-PNEXNCLXSA-N	InChI=1S/C16H21NO7S/c1-22-15(19)7-10-6-12-11-5-9(17-25(2,20)21)3-4-13(11)24-16(12)14(8-18)23-10/h3-5,10,12,14,16-18H,6-8H2,1-2H3/t10-,12-,14+,16+/m0/s1	C16H21NO7S	COC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C		chebi:35358		lincs	LSM-9386;	;formula	C16H21NO7S
chebi:111251				6-(1,4,5,7-tetramethyl-6-pyrrolo[3,4-d]pyridazinyl)quinoline		302.374	AZKXTCLZMLPGQU-UHFFFAOYSA-N	C19H18N4	CC1=C2C(=NN=C(C2=C(N1C3=CC4=C(C=C3)N=CC=C4)C)C)C	InChI=1S/C19H18N4/c1-11-18-13(3)23(14(4)19(18)12(2)22-21-11)16-7-8-17-15(10-16)6-5-9-20-17/h5-10H,1-4H3				lincs	LSM-22707;	;formula	C19H18N4
chebi:115981				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C19H31N3O5S	413.533	IWUYHSCDOFQSQQ-HBUWYVDXSA-N	InChI=1S/C19H31N3O5S/c1-6-28(24,25)21-15-7-8-17-16(9-15)19(23)22(4)11-18(26-5)13(2)10-20-14(3)12-27-17/h7-9,13-14,18,20-21H,6,10-12H2,1-5H3/t13-,14-,18-/m1/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@H]([C@@H](CN(C2=O)C)OC)C)C		chebi:24995		lincs	LSM-27437;	;formula	C19H31N3O5S
chebi:127178				(2R)-2-[(4S,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C28H37N3O6S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	543.677	OJORFHMACFRWQB-FYQCMVGJSA-N	InChI=1S/C28H37N3O6S/c1-20-15-31(21(2)18-32)38(33,34)28-11-9-22(7-6-12-29(3)4)13-26(28)37-27(20)17-30(5)16-23-8-10-24-25(14-23)36-19-35-24/h8-11,13-14,20-21,27,32H,12,15-19H2,1-5H3/t20-,21+,27+/m0/s1				lincs	LSM-38738;	;formula	C28H37N3O6S
chebi:52812				C3-oxacyanine cation		3,3'-Diethyloxacarbocyanine	[H]C(=CC([H])=C1Oc2ccccc2N1CC)c1oc2ccccc2[n+]1CC	VZUFSMBGWBLOCB-UHFFFAOYSA-N	333.40360	C21H21N2O2	InChI=1S/C21H21N2O2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1	3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium				cas	37069-75-3;	;formula	C21H21N2O2
chebi:90371				(S)-selisistat		C13H13ClN2O	248.709	InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)/t9-/m0/s1	EX-243	N1C2=C(C3=C1[C@H](CCC3)C(=O)N)C=C(C=C2)Cl	FUZYTVDVLBBXDL-VIFPVBQESA-N	EX-527 (S)-enantiomer	(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide		chebi:90369		lincs	LSM-6271;	;pdbechem	OCZ;	;formula	C13H13ClN2O
chebi:124626				N-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methoxybenzenesulfonamide		491.602	InChI=1S/C24H33N3O6S/c1-16-13-27(17(2)15-28)24(29)21-12-18(6-11-22(21)33-23(16)14-26(3)4)25-34(30,31)20-9-7-19(32-5)8-10-20/h6-12,16-17,23,25,28H,13-15H2,1-5H3/t16-,17+,23+/m1/s1	IFPHIOSYEQPMRT-DGGJZMOXSA-N	C24H33N3O6S	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CN(C)C)[C@@H](C)CO		chebi:35358		lincs	LSM-36068;	;formula	C24H33N3O6S
chebi:113839				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	C28H35Cl2N5O5S	VWQPHETXZDMYNJ-GNBJCERTSA-N	InChI=1S/C28H35Cl2N5O5S/c1-18-12-35(19(2)16-36)28(37)11-21-10-22(32-41(38,39)27-15-34(4)17-31-27)6-8-25(21)40-26(18)14-33(3)13-20-5-7-23(29)24(30)9-20/h5-10,15,17-19,26,32,36H,11-14,16H2,1-4H3/t18-,19+,26+/m0/s1	624.581		chebi:35358		lincs	LSM-25271;	;formula	C28H35Cl2N5O5S
chebi:51620				3H-diazirine		42.04006	C1N=N1	CH2N2	InChI=1S/CH2N2/c1-2-3-1/h1H2	3H-diazirine	GKVDXUXIAHWQIK-UHFFFAOYSA-N		chebi:51624		cas	157-22-2;	;beilstein	605387;	;formula	CH2N2
chebi:88309				(R)-lorglumide		459.407	N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-D-alpha-glutamine	IEKOTSCYBBDIJC-LJQANCHMSA-N	ClC1=C(C=C(C(=O)N[C@H](CCC(=O)O)C(N(CCCCC)CCCCC)=O)C=C1)Cl	InChI=1S/C22H32Cl2N2O4/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28)/t19-/m1/s1	C22H32Cl2N2O4		chebi:88307		reaxys	4889046;	;formula	C22H32Cl2N2O4
chebi:104705				1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C29H42N4O5	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CNC	526.669	HNFJEPMYRFFBAZ-HCUOBIAZSA-N	InChI=1S/C29H42N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,34H,8-10,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21-,22+,27+/m0/s1		chebi:24995		lincs	LSM-16068;	;formula	C29H42N4O5
chebi:34126		chebi:78835		11(R)-HETE		(5Z,8Z,12E,14Z)-(11R)-Hydroxyeicosa-5,8,12,14-tetraenoic acid	C20H32O3	11(R)-hydroxyeicosatetraenoic acid	GCZRCCHPLVMMJE-WXMXURGXSA-N	320.46630	(11R)-hydroxy-(5Z),(8Z),(12E),(14Z)-eicosatetraenoic acid	InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1	(5Z,8Z,11R,12E,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoic acid	(5Z,8Z,12E,14Z)-(11R)-Hydroxyicosa-5,8,12,14-tetraenoic acid	CCCCC\\C=C/C=C/[C@H](O)C\\C=C/C\\C=C/CCCC(O)=O	11R-HETE	(R)-(Z,E,Z,Z)-11-hydroxyeicosatetraenoic acid	11(R)-HETE	(5Z,8Z,11R,12E,14Z)-11-hydroxyeicosa-5,8,12,14-tetraenoic acid	(R)-11-hydroxy-eicosa-5,8,12,14-tetraenoic acid		chebi:72606		beilstein	5277419;	;kegg	C14780;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03060028;	;cas	73347-43-0;	;pmid	2495992;	;knapsack	C00000425;	;reaxys	5277419
chebi:133234				quininib hydrochloride		OGGHGIYQZSZPJX-VHPXAQPISA-N	2-[(E)-2-(2-hydroxyphenyl)vinyl]quinolinium chloride	C17H14ClNO	283.753	2-[(E)-2-(quinolin-2-yl)vinyl]phenol hydrochloride	C1=2C(C=CC=C1)=NC(=CC2)/C=C/C=3C(=CC=CC3)O.Cl	InChI=1S/C17H13NO.ClH/c19-17-8-4-2-6-14(17)10-12-15-11-9-13-5-1-3-7-16(13)18-15;/h1-12,19H;1H/b12-10+;	quininib.HCl				formula	C17H14ClNO
chebi:47777		chebi:18916	chebi:518		1,3-diglyceride		1,3-diglycerides	a 1,3-diacylglycerol	146.09810	1,3-diacylglycerols	1,3-diglyceride	1,3-Diacylglycerol	C5H6O5R2	OC(COC([*])=O)COC([*])=O		chebi:18035		kegg	C06437;	;formula	C5H6O5R2
chebi:120145				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]-4-pyridinecarboxamide		InChI=1S/C18H25N5O4/c1-26-12-14-10-23(22-21-14)9-6-15-2-3-16(17(11-24)27-15)20-18(25)13-4-7-19-8-5-13/h4-5,7-8,10,15-17,24H,2-3,6,9,11-12H2,1H3,(H,20,25)/t15-,16-,17+/m1/s1	COCC1=CN(N=N1)CC[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CC=NC=C3	C18H25N5O4	FBXATGIHHFZDOF-ZACQAIPSSA-N	375.423				lincs	LSM-31588;	;formula	C18H25N5O4
chebi:97671				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide		C28H34N2O7	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	FSAONXZLMNAVLZ-JBGAWVPVSA-N	InChI=1S/C28H34N2O7/c1-34-23-5-3-2-4-18(23)15-29-26(32)14-20-13-22-21-12-19(30-28(33)17-8-10-35-11-9-17)6-7-24(21)37-27(22)25(16-31)36-20/h2-7,12,17,20,22,25,27,31H,8-11,13-16H2,1H3,(H,29,32)(H,30,33)/t20-,22+,25+,27-/m0/s1	510.580				lincs	LSM-9050;	;formula	C28H34N2O7
chebi:82617				(13Z)-octadecenoic acid		(13Z)-octadec-13-enoic acid	C18H34O2	CCCC\\C=C/CCCCCCCCCCCC(O)=O	BDLLSHRIFPDGQB-WAYWQWQTSA-N	282.46140	(13Z)-octadecenoic acid	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5-		chebi:25634		cas	13126-39-1;	;hmdb	HMDB41480;	;pmid	10850979;	;formula	C18H34O2;	;reaxys	2048798
chebi:68601				beta-Asp-Ile		LINGSRBTYZDMNT-HAFWLYHUSA-N	CC[C@H](C)[C@H](NC(=O)C[C@H](N)C(O)=O)C(O)=O	C10H18N2O5	L-beta-aspartyl-L-isoleucine	InChI=1S/C10H18N2O5/c1-3-5(2)8(10(16)17)12-7(13)4-6(11)9(14)15/h5-6,8H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t5-,6-,8-/m0/s1	L-beta-Asp-L-Ile	246.26030		chebi:46761		pmid	22770225;	;formula	C10H18N2O5
chebi:109323				2-(5-bromo-2-thiophenyl)-N-(4-methyl-1-piperazinyl)-4-quinolinecarboxamide		BFFWUVUPLLRZQV-UHFFFAOYSA-N	CN1CCN(CC1)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=C(S4)Br	InChI=1S/C19H19BrN4OS/c1-23-8-10-24(11-9-23)22-19(25)14-12-16(17-6-7-18(20)26-17)21-15-5-3-2-4-13(14)15/h2-7,12H,8-11H2,1H3,(H,22,25)	C19H19BrN4OS	431.351				lincs	LSM-20721;	;formula	C19H19BrN4OS
chebi:76202				riboflavin cyclic 4',5'-phosphate(2-)		Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H]3COP([O-])(=O)O3)c2cc1C	InChI=1S/C17H19N4O8P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(24)20-17(25)19-15)5-11(22)14(23)12-6-28-30(26,27)29-12/h3-4,11-12,14,22-23H,5-6H2,1-2H3,(H2,20,24,25,26,27)/p-2/t11-,12+,14-/m0/s1	C17H17N4O8P	SMKHGBWIQRWNLE-SCRDCRAPSA-L	(4R)-4-[(1S,2S)-3-(7,8-dimethyl-2,4-dioxo-2H-benzo[g]pteridin-3-id-10(4H)-yl)-1,2-dihydroxypropyl]-1,3,2-dioxaphospholan-2-olate 2-oxide	riboflavin cyclic-4',5'-phosphate	436.31260				metacyc	CPD-12658;	;formula	C17H17N4O8P;	;pmid	9480905
chebi:65433				arenamide A		C36H57N5O7	671.86710	CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O1	(3S,6S,9S,12S,19S)-3-benzyl-6-methyl-9-(2-methylpropyl)-19-[(2S)-octan-2-yl]-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone	HQEBGENSMXBRMP-GZMZQGJJSA-N	InChI=1S/C36H57N5O7/c1-8-9-10-12-15-24(6)29-20-30(42)37-21-31(43)41-32(23(4)5)35(46)39-27(18-22(2)3)34(45)38-25(7)33(44)40-28(36(47)48-29)19-26-16-13-11-14-17-26/h11,13-14,16-17,22-25,27-29,32H,8-10,12,15,18-21H2,1-7H3,(H,37,42)(H,38,45)(H,39,46)(H,40,44)(H,41,43)/t24-,25-,27-,28-,29-,32-/m0/s1		chebi:35213		pmid	19117399;	;formula	C36H57N5O7;	;reaxys	19756158
chebi:130203				(6S,7R,8R)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		326.365	C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=CC=C4F	C19H19FN2O2	InChI=1S/C19H19FN2O2/c20-15-4-2-1-3-14(15)12-5-7-13(8-6-12)19-16-9-21-10-18(24)22(16)17(19)11-23/h1-8,16-17,19,21,23H,9-11H2/t16-,17+,19-/m1/s1	QNQAIUGVNQWQIS-ZIFCJYIRSA-N				lincs	LSM-41752;	;formula	C19H19FN2O2
chebi:89676				Isopropyl_laurate		InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h14H,4-13H2,1-3H3	propan-2-yl dodecanoate	C15H30O2	242.398	Isopropyl laurate	UJPPXNXOEVDSRW-UHFFFAOYSA-N	CCCCCCCCCCCC(=O)OC(C)C		chebi:35748		hmdb	HMDB59820;	;pmid	20809147;	;formula	C15H30O2
chebi:53773				3'''-O-acetyldigitoxin		C43H66O14	Acetyl-digitoxin-alpha	Acetyldiginatin	alpha-Monoacetyldigitoxin	HPMZBILYSWLILX-UMDUKNJSSA-N	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1	acetyldigitoxin	Acetylgitoxin	acetildigitoxina	alpha-Acetyldigitoxin	InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1	Acetylgitaloxin	3beta-[3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide	806.97570	alpha-Acetylgitaloxin	Digitoxin 3'''-acetate	Desglucolanatoside A	acetyldigitoxinum		chebi:38092		cas	1111-39-3	7263-26-5;	;kegg	C16749	D06881	G02557;	;formula	C43H66O14;	;drugbank	DB00511;	;beilstein	77291;	;patent	US2776963;	;pmid	13443540	10202961	13533294	13948234
chebi:64841				1D-myo-inositol 6-phosphate(2-)		C6H11O9P	I6P(2-)	258.11990	InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3-,4+,5-,6-/m1/s1	O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O	INAPMGSXUVUWAF-XCMZKKERSA-L	D-myo-inositol (6)-phosphate(2-)	D-myo-inositol (6)-monophosphate(2-)	Ins6P(2-)	(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	Ins(6)P(2-)	1D-myo-inositol 6-phosphate		chebi:84139		metacyc	CPD-6702;	;formula	C6H11O9P
chebi:53776				alclometasone		FJXOGVLKCZQRDN-PHCHRAKRSA-N	408.91600	C22H29ClO5	InChI=1S/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,11,14-16,18-19,24,26,28H,6,8-10H2,1-3H3/t11-,14+,15-,16+,18-,19+,20+,21+,22+/m1/s1	7alpha-Chloro-16alpha-methylprednisolone	alclometasone	(7alpha,11beta,16alpha)-7-chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione	Aclometasone	[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C		chebi:36885	chebi:77166		wikipedia	Alclometasone;	;beilstein	6439798;	;kegg	D07116;	;formula	C22H29ClO5;	;drugbank	DB00240;	;cas	67452-97-5;	;patent	US4076708	US4124707
chebi:116614				2,3,4,5,6-pentafluoro-N-(phenylmethyl)benzamide		C14H8F5NO	InChI=1S/C14H8F5NO/c15-9-8(10(16)12(18)13(19)11(9)17)14(21)20-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,20,21)	WLOCBVBSMUWLFY-UHFFFAOYSA-N	301.212	C1=CC=C(C=C1)CNC(=O)C2=C(C(=C(C(=C2F)F)F)F)F		chebi:22702		lincs	LSM-28069;	;formula	C14H8F5NO
chebi:33632				tetraatomic aluminium		tetraatomic aluminum	Al4				formula	Al4
chebi:101791				2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		InChI=1S/C17H19F3N2O5/c1-26-15(24)8-12-6-7-13(14(9-23)27-12)22-16(25)21-11-4-2-10(3-5-11)17(18,19)20/h2-7,12-14,23H,8-9H2,1H3,(H2,21,22,25)/t12-,13-,14-/m0/s1	388.339	COC(=O)C[C@@H]1C=C[C@@H]([C@@H](O1)CO)NC(=O)NC2=CC=C(C=C2)C(F)(F)F	PYGNPVIZRZQEAZ-IHRRRGAJSA-N	C17H19F3N2O5				lincs	LSM-13153;	;formula	C17H19F3N2O5
chebi:127039				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenylphenyl)methyl]acetamide		LGPONOAYVPFFDU-GCFVYEKYSA-N	C30H33N3O5	515.601	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC=NC=C3)O)O[C@@H]1CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	InChI=1S/C30H33N3O5/c34-25-18-33(30(36)24-12-14-31-15-13-24)27-11-10-26(38-28(27)20-37-19-25)16-29(35)32-17-21-6-8-23(9-7-21)22-4-2-1-3-5-22/h1-9,12-15,25-28,34H,10-11,16-20H2,(H,32,35)/t25-,26+,27-,28+/m1/s1				lincs	LSM-38602;	;formula	C30H33N3O5
chebi:94837				5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole		ITXNFTVFLSJYOO-UHFFFAOYSA-N	CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=CC=C4.CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=CC=C4	InChI=1S/2C19H20N2/c2*1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2*2-10H,11-14H2,1H3	552.752	C38H40N4				lincs	LSM-6050;	;formula	C38H40N4
chebi:76346				3-oxododecanedioyl-CoA(5-)		3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[11-carboxylato-3-oxoundecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	3-oxododecanedioyl-coenzyme A(5-)	3-ketododecanedioyl-coenzyme A(5-)	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCC([O-])=O	3-ketododecanedioyl-CoA(5-)	988.76300	3-oxododecanedioyl-CoA	GTCFNNJOLWAWQQ-HTKIKNFPSA-I	C33H49N7O20P3S	InChI=1S/C33H54N7O20P3S/c1-33(2,28(47)31(48)36-12-11-22(42)35-13-14-64-24(45)15-20(41)9-7-5-3-4-6-8-10-23(43)44)17-57-63(54,55)60-62(52,53)56-16-21-27(59-61(49,50)51)26(46)32(58-21)40-19-39-25-29(34)37-18-38-30(25)40/h18-19,21,26-28,32,46-47H,3-17H2,1-2H3,(H,35,42)(H,36,48)(H,43,44)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/p-5/t21-,26-,27-,28+,32-/m1/s1				formula	C33H49N7O20P3S
chebi:48640				N-(3-hydroxypropyl)-4-methoxy-3-nitroaniline		3-nitro-N-hydroxyethyl-p-anisidine	3-[(4-methoxy-3-nitrophenyl)amino]propan-1-ol	226.22924	C10H14N2O4	InChI=1S/C10H14N2O4/c1-16-10-4-3-8(11-5-2-6-13)7-9(10)12(14)15/h3-4,7,11,13H,2,5-6H2,1H3	COc1ccc(NCCCO)cc1[N+]([O-])=O	XTHZXDQMYZKRAP-UHFFFAOYSA-N		chebi:48727		patent	EP1852414;	;formula	C10H14N2O4
chebi:756				14-dihydroxycornestin		InChI=1S/C16H20O6/c1-3-5-9-13-10(15(20)22-16(13)21)6-8(4-2)11(17)7-12(18)14(9)19/h4,9,11,14,17,19H,3,5-7H2,1-2H3/b8-4-/t9-,11+,14+/m1/s1	Cornexistin	CCC[C@H]1[C@H](O)C(=O)C[C@H](O)\\C(CC2=C1C(=O)OC2=O)=C/C	C16H20O6	ILMHTGUGRLGMCR-LRIVTRFWSA-N	308.32640	(4R,5S,8S,9Z)-9-ethylidene-5,8-dihydroxy-4-propyl-4,5,7,8,9,10-hexahydro-1H-cyclonona[c]furan-1,3,6-trione				agr	IND20495852;	;kegg	C08483;	;formula	C16H20O6;	;cas	123068-35-9;	;patent	EP0290193;	;pmid	1955388;	;knapsack	C00001306
chebi:99231				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide		COC1=CC=C(C=C1)C2=CN(N=N2)CC[C@H]3CC[C@H]([C@H](O3)CO)NC(=O)CCN4CCCCC4	471.593	C25H37N5O4	CTEVGNUGMCZMIF-CQOQZXRMSA-N	InChI=1S/C25H37N5O4/c1-33-20-7-5-19(6-8-20)23-17-30(28-27-23)16-11-21-9-10-22(24(18-31)34-21)26-25(32)12-15-29-13-3-2-4-14-29/h5-8,17,21-22,24,31H,2-4,9-16,18H2,1H3,(H,26,32)/t21-,22-,24-/m1/s1				lincs	LSM-10610;	;formula	C25H37N5O4
chebi:120400				2-(4-methylphenoxy)-N-[4-(2-oxazolo[4,5-b]pyridinyl)phenyl]acetamide		InChI=1S/C21H17N3O3/c1-14-4-10-17(11-5-14)26-13-19(25)23-16-8-6-15(7-9-16)21-24-20-18(27-21)3-2-12-22-20/h2-12H,13H2,1H3,(H,23,25)	C21H17N3O3	CC1=CC=C(C=C1)OCC(=O)NC2=CC=C(C=C2)C3=NC4=C(O3)C=CC=N4	359.379	PZSJAZISEBOWAH-UHFFFAOYSA-N				lincs	LSM-31843;	;formula	C21H17N3O3
chebi:32355				pi-Oxocamphor		pi-Oxocamphor	trans-pi-Oxocamphor	C10H14O2				cas	4745-55-5;	;kegg	D01433;	;formula	C10H14O2
chebi:98674				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		CN1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5	InChI=1S/C24H33N3O5/c1-26-7-9-27(10-8-26)22(29)13-17-12-19-18-11-16(25-24(30)15-3-2-4-15)5-6-20(18)32-23(19)21(14-28)31-17/h5-6,11,15,17,19,21,23,28H,2-4,7-10,12-14H2,1H3,(H,25,30)/t17-,19-,21+,23+/m1/s1	SOARVSRWKWCBLL-YZBYQZESSA-N	443.537	C24H33N3O5				lincs	LSM-10053;	;formula	C24H33N3O5
chebi:86911				N-methyl L-aspartic acid		InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1	(2S)-2-(methylamino)succinic acid	(2S)-2-(methylamino)butanedioic acid	147.053157768	C5H9NO4	OC(=O)[C@@H](NC)CC(O)=O	HOKKHZGPKSLGJE-VKHMYHEASA-N				formula	C5H9NO4
chebi:116207				N-[(3-methyl-2-thiophenyl)methylideneamino]-2-thiophenecarboxamide		FJLQPCRQLSAFGY-UHFFFAOYSA-N	250.342	CC1=C(SC=C1)C=NNC(=O)C2=CC=CS2	InChI=1S/C11H10N2OS2/c1-8-4-6-16-10(8)7-12-13-11(14)9-3-2-5-15-9/h2-7H,1H3,(H,13,14)	C11H10N2OS2				lincs	LSM-27663;	;formula	C11H10N2OS2
chebi:71307				WO2-molybdopterin cofactor		{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(dioxo)tungsten	[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[W](=O)(=O)S1)[C@@H](COP(O)(O)=O)O2	609.17000	QWWPNXJTPPIHQR-JSUDGWJLSA-L	InChI=1S/C10H14N5O6PS2.2O.W/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;;;+2/p-2/t2-,3+,9-;;;/m1.../s1	C10H12N5O8PS2W				formula	C10H12N5O8PS2W
chebi:44089				(2S)-2-methyltetradecanoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2S)-2-methyltetradecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	(2S)-2-methylmyristoyl-CoA	991.91600	CCCCCCCCCCCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(2S)-2-methylmyristoyl-coenzyme A	(2S)-2-methyltetradecanoyl-coenzyme A	KJEFZXSIQKASDI-YFHVBOCQSA-N	InChI=1S/C36H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-24(2)35(48)64-19-18-38-26(44)16-17-39-33(47)30(46)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-29(59-61(49,50)51)28(45)34(58-25)43-23-42-27-31(37)40-22-41-32(27)43/h22-25,28-30,34,45-46H,5-21H2,1-4H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t24-,25+,28+,29+,30-,34+/m0/s1	C36H64N7O17P3S		chebi:33184	chebi:15450		pdbechem	MRS;	;formula	C36H64N7O17P3S
chebi:101734				N-[(4R,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		484.589	C26H36N4O5	InChI=1S/C26H36N4O5/c1-16-12-30(13-19-6-7-19)17(2)15-34-23-9-8-20(27-25(31)22-10-18(3)35-28-22)11-21(23)26(32)29(4)14-24(16)33-5/h8-11,16-17,19,24H,6-7,12-15H2,1-5H3,(H,27,31)/t16-,17-,24-/m1/s1	VFFXTZRIOLHXNX-HOZJOUCCSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4CC4		chebi:24995		lincs	LSM-13096;	;formula	C26H36N4O5
chebi:38364				trans-2-heptenoic acid		C7:1, n-5 trans	trans-Hept-2-ensaeure	128.16898	InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+	YURNCBVQZBJDAJ-AATRIKPKSA-N	Hept-2t-ensaeure	C7H12O2	trans-acide heptene-2-oique	(2E)-hept-2-enoic acid	7:1, n-5 trans	(E)-2-heptenoic acid	hept-2t-enoic acid	(E)-hept-2-enoic acid	trans-hept-2-enoic acid	CCCC\\C=C\\C(O)=O		chebi:36152		cas	10352-88-2;	;reaxys	1720909;	;formula	C7H12O2;	;lipid_maps_instance	LMFA01030012
chebi:62786				coenzyme F390-G		C39H48N10O25P2	N-[N-(O-{1-[8-[5'-guanylyloxy]-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinolin-10-yl]-1-deoxy-D-ribityl-5-phospho}-(S)-lactyl)-gamma-L-glutamyl]-L-glutamic acid	C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O	F390-G	1118.79790	InChI=1S/C39H48N10O25P2/c1-14(32(58)43-19(37(63)64)4-6-24(52)42-18(36(61)62)5-7-25(53)54)73-75(66,67)70-11-22(51)27(55)21(50)10-48-20-9-16(3-2-15(20)8-17-30(48)45-39(65)47-33(17)59)74-76(68,69)71-12-23-28(56)29(57)35(72-23)49-13-41-26-31(49)44-38(40)46-34(26)60/h2-3,8-9,13-14,18-19,21-23,27-29,35,50-51,55-57H,4-7,10-12H2,1H3,(H,42,52)(H,43,58)(H,53,54)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,47,59,65)(H3,40,44,46,60)/t14-,18-,19-,21-,22+,23+,27-,28+,29+,35+/m0/s1	8-hydroxyguanylylated-coenzyme F420	(3S,8S,11S,16R,17S,18S)-19-[8-{[{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl]-13,16,17,18-tetrahydroxy-11-methyl-5,10-dioxo-12,14-dioxa-4,9-diaza-13-phosphanonadecane-1,3,8-tricarboxylic acid 13-oxide	SUGJFEZHKFPZES-BANWBAIDSA-N				pmid	7957247	8550473	3178397;	;formula	C39H48N10O25P2
chebi:105928				N-[[2-(4-morpholinyl)anilino]-sulfanylidenemethyl]-4-nitrobenzamide		C1COCCN1C2=CC=CC=C2NC(=S)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]	C18H18N4O4S	386.427	WQEFBCCCYGECQY-UHFFFAOYSA-N	InChI=1S/C18H18N4O4S/c23-17(13-5-7-14(8-6-13)22(24)25)20-18(27)19-15-3-1-2-4-16(15)21-9-11-26-12-10-21/h1-8H,9-12H2,(H2,19,20,23,27)				lincs	LSM-17289;	;formula	C18H18N4O4S
chebi:95877				LSM-7256		CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)CC3=CN=CC=C3)C)[C@@H](C)CO	487.614	InChI=1S/C25H33N3O5S/c1-5-7-20-9-10-24-22(12-20)33-23(18(2)15-28(19(3)17-29)34(24,31)32)16-27(4)25(30)13-21-8-6-11-26-14-21/h5-12,14,18-19,23,29H,13,15-17H2,1-4H3/t18-,19-,23-/m0/s1	JSQMQZOUAVKGAV-YDHSSHFGSA-N	C25H33N3O5S				lincs	LSM-7256;	;formula	C25H33N3O5S
chebi:129928				1-[[(3R,9S,10R)-16-[[anilino(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		645.790	YVJGPPMIPDJUMP-BXWHCVCYSA-N	InChI=1S/C36H47N5O6/c1-25-22-41(26(2)24-42)34(43)31-21-30(38-35(44)37-28-14-7-5-8-15-28)18-19-32(31)47-27(3)13-11-12-20-46-33(25)23-40(4)36(45)39-29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,42H,11-13,20,22-24H2,1-4H3,(H,39,45)(H2,37,38,44)/t25-,26-,27-,33-/m1/s1	C36H47N5O6	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4		chebi:24995		lincs	LSM-41479;	;formula	C36H47N5O6
chebi:92259				4-(4-hydroxy-2,6-dimethylheptan-4-yl)-N,N-diphenyl-1-triazolecarboxamide		MCPPKRZJCSECPI-UHFFFAOYSA-N	InChI=1S/C24H30N4O2/c1-18(2)15-24(30,16-19(3)4)22-17-27(26-25-22)23(29)28(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,17-19,30H,15-16H2,1-4H3	CC(C)CC(CC(C)C)(C1=CN(N=N1)C(=O)N(C2=CC=CC=C2)C3=CC=CC=C3)O	406.522	C24H30N4O2				lincs	LSM-2311;	;formula	C24H30N4O2
chebi:108589				5-hydroxy-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g][1]benzopyran-6-one		C15H16O4	InChI=1S/C15H16O4/c1-8-6-10(16)13-12(18-8)7-11-9(14(13)17)4-5-15(2,3)19-11/h6-7,17H,4-5H2,1-3H3	CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(CC3)(C)C)O	IQJZOBSXWBOFSO-UHFFFAOYSA-N	260.286				lincs	LSM-19967;	;formula	C15H16O4
chebi:103203				LSM-14548		DIIJYNJFSHJSFY-LCGRTSHQSA-N	InChI=1S/C29H35N3O5/c1-31-19-26-25(35-3)13-12-23(37-26)14-15-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23-,25-,26-/m0/s1	CN1C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	505.606	C29H35N3O5		chebi:24995		lincs	LSM-14548;	;formula	C29H35N3O5
chebi:81881				Lead arsenate		InChI=1S/AsH3O4.Pb/c2-1(3,4)5;/h(H3,2,3,4,5);/q;+2/p-2	AsHO4Pb	UWRBYRMOUPAKLM-UHFFFAOYSA-L	[Pb++].O[As]([O-])([O-])=O	347.10000	Lead hydrogen arsenate				cas	7784-40-9;	;kegg	C18648;	;formula	AsHO4Pb
chebi:68454				2-hydroxy-2-methylbutyric acid		InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)	118.13110	CCC(C)(O)C(O)=O	2-hydroxy-2-methylbutanoic acid	MBIQENSCDNJOIY-UHFFFAOYSA-N	C5H10O3		chebi:35819	chebi:10283		hmdb	HMDB01987;	;formula	C5H10O3;	;lipid_maps_instance	LMFA01050389;	;cas	3739-30-8;	;pmid	22770225;	;reaxys	1721186
chebi:57578				6-O-methylnorlaudanosolinium		302.34500	6-O-methylnorlaudanosolinium cation	C17H20NO4	COc1cc2CC[NH2+]C(Cc3ccc(O)c(O)c3)c2cc1O	InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1	RHMGJTZOFARRHB-UHFFFAOYSA-O	1-(3,4-dihydroxybenzyl)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolinium				formula	C17H20NO4
chebi:101812				2-[(1R,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C20H20FNO7S	437.441	BOKKRFULVUTARF-XGJBHWFVSA-N	InChI=1S/C20H20FNO7S/c21-11-1-4-14(5-2-11)30(26,27)22-12-3-6-17-15(7-12)16-8-13(9-19(24)25)28-18(10-23)20(16)29-17/h1-7,13,16,18,20,22-23H,8-10H2,(H,24,25)/t13-,16-,18+,20+/m0/s1	C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)O		chebi:35358		lincs	LSM-13174;	;formula	C20H20FNO7S
chebi:111651				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		YPROYXXRHQGNKF-WURXVLGASA-N	InChI=1S/C30H35N3O7S/c1-20-15-33(21(2)18-34)30(35)25-14-23(31-41(36,37)24-7-5-4-6-8-24)10-12-26(25)40-29(20)17-32(3)16-22-9-11-27-28(13-22)39-19-38-27/h4-14,20-21,29,31,34H,15-19H2,1-3H3/t20-,21-,29-/m0/s1	C30H35N3O7S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	581.682		chebi:35358		lincs	LSM-23065;	;formula	C30H35N3O7S
chebi:107245				N-(4-nitrophenyl)-2-(1-pyrrolidinyl)acetamide		249.266	C12H15N3O3	C1CCN(C1)CC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]	InChI=1S/C12H15N3O3/c16-12(9-14-7-1-2-8-14)13-10-3-5-11(6-4-10)15(17)18/h3-6H,1-2,7-9H2,(H,13,16)	GSTWJGHEEBKDPK-UHFFFAOYSA-N		chebi:22475		lincs	LSM-18599;	;formula	C12H15N3O3
chebi:70103				(8E)-N-isobutyl-9-(3,4-methylenedioxyphenyl)nona-8-enamide		InChI=1S/C20H29NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7,9,11-13,16H,3-6,8,10,14-15H2,1-2H3,(H,21,22)/b9-7+	331.44920	C20H29NO3	RIIYLNBWAREERF-VQHVLOKHSA-N	CC(C)CNC(=O)CCCCCC\\C=C\\c1ccc2OCOc2c1				pmid	21158422;	;formula	C20H29NO3
chebi:92628				2-[[4-(2-chloroanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol		C1CCN(C1)C2=NC(=NC(=N2)NCCO)NC3=CC=CC=C3Cl	GQGYXQXENCTJDT-UHFFFAOYSA-N	C15H19ClN6O	334.804	InChI=1S/C15H19ClN6O/c16-11-5-1-2-6-12(11)18-14-19-13(17-7-10-23)20-15(21-14)22-8-3-4-9-22/h1-2,5-6,23H,3-4,7-10H2,(H2,17,18,19,20,21)		chebi:23665		lincs	LSM-2785;	;formula	C15H19ClN6O
chebi:79377				elesclomol-Cu(II)		elesclomol-Cu	elesclomol-copper	InChI=1S/C19H20N4O2S2.Cu/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15;/h3-12H,13H2,1-2H3,(H2,20,21,24,25);/q;+2/p-2	462.04800	{N'(1),N'(3)-dimethyl-N'(1),N'(3)-bis[phenyl(thioxo-kappaS)methyl]malonohydrazido(2-)-kappa(2)N(1),N(3)}copper	elesclomol-Cu(2+)	UUSCWIGUMPDFDE-UHFFFAOYSA-L	C19H18CuN4O2S2	CN1N2C(=O)CC(=O)N3N(C)C(=[S+][Cu--]23[S+]=C1c1ccccc1)c1ccccc1				patent	WO2013071106;	;reaxys	24095943;	;formula	C19H18CuN4O2S2
chebi:122240				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[[4-oxanyl(oxo)methyl]amino]ethyl]-3-oxanyl]-4-pyridinecarboxamide		391.462	ZAWCCEHPCRSVNF-OKZBNKHCSA-N	C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)C2CCOCC2)CO)NC(=O)C3=CC=NC=C3	C20H29N3O5	InChI=1S/C20H29N3O5/c24-13-18-17(23-20(26)14-3-8-21-9-4-14)2-1-16(28-18)5-10-22-19(25)15-6-11-27-12-7-15/h3-4,8-9,15-18,24H,1-2,5-7,10-13H2,(H,22,25)(H,23,26)/t16-,17-,18+/m0/s1				lincs	LSM-33683;	;formula	C20H29N3O5
chebi:129533				[(1S)-7-methoxy-9-methyl-1'-[(5-phenyl-3-isoxazolyl)methyl]-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		472.580	C28H32N4O3	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](NCC34CCN(CC4)CC5=NOC(=C5)C6=CC=CC=C6)CO	InChI=1S/C28H32N4O3/c1-31-24-15-21(34-2)8-9-22(24)26-27(31)23(17-33)29-18-28(26)10-12-32(13-11-28)16-20-14-25(35-30-20)19-6-4-3-5-7-19/h3-9,14-15,23,29,33H,10-13,16-18H2,1-2H3/t23-/m1/s1	HCLVZZGDPKTERY-HSZRJFAPSA-N				lincs	LSM-41084;	;formula	C28H32N4O3
chebi:121077				3-(2-nitrophenyl)-N-(3-pyridinyl)-2-propenamide		C14H11N3O3	RWFVCXGZUUADHP-UHFFFAOYSA-N	C1=CC=C(C(=C1)C=CC(=O)NC2=CN=CC=C2)[N+](=O)[O-]	269.256	InChI=1S/C14H11N3O3/c18-14(16-12-5-3-9-15-10-12)8-7-11-4-1-2-6-13(11)17(19)20/h1-10H,(H,16,18)		chebi:23247		lincs	LSM-32520;	;formula	C14H11N3O3
chebi:96844				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		BDEMCWTZQNVVEU-WAOWUJCRSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)N=N2)[C@H](C)CO	C22H33N5O5S	InChI=1S/C22H33N5O5S/c1-17-12-27(18(2)15-28)22(29)10-7-11-26-13-19(23-24-26)16-32-21(17)14-25(3)33(30,31)20-8-5-4-6-9-20/h4-6,8-9,13,17-18,21,28H,7,10-12,14-16H2,1-3H3/t17-,18+,21+/m0/s1	479.595		chebi:24995		lincs	LSM-8223;	;formula	C22H33N5O5S
chebi:79449				3beta,21-Dihydroxy-pregna-5,7,9(11)-trien-20-one diacetate		C25H32O5	VFSIJASPRGEZJU-PZLPAFFHSA-N	CC(=O)OCC(=O)[C@H]1CC[C@H]2C3=CC=C4C[C@H](CC[C@]4(C)C3=CC[C@]12C)OC(C)=O	412.51860	InChI=1S/C25H32O5/c1-15(26)29-14-23(28)22-8-7-20-19-6-5-17-13-18(30-16(2)27)9-11-24(17,3)21(19)10-12-25(20,22)4/h5-6,10,18,20,22H,7-9,11-14H2,1-4H3/t18-,20-,22+,24-,25-/m0/s1				kegg	C14924;	;formula	C25H32O5
chebi:92698				5-[(2-bromoanilino)methyl]-8-quinolinol		329.191	InChI=1S/C16H13BrN2O/c17-13-5-1-2-6-14(13)19-10-11-7-8-15(20)16-12(11)4-3-9-18-16/h1-9,19-20H,10H2	C16H13BrN2O	C1=CC=C(C(=C1)NCC2=C3C=CC=NC3=C(C=C2)O)Br	XXBBKQPFNKQHAQ-UHFFFAOYSA-N				lincs	LSM-2879;	;formula	C16H13BrN2O
chebi:114480				6-(4-hydroxyphenyl)-5-(4-methoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione		C21H19N3O4	HBUWUGZQHJWVFA-UHFFFAOYSA-N	CN1C2=CN(C(=C2C(=O)N(C1=O)C)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)O	InChI=1S/C21H19N3O4/c1-22-17-12-24(14-6-8-15(25)9-7-14)19(13-4-10-16(28-3)11-5-13)18(17)20(26)23(2)21(22)27/h4-12,25H,1-3H3	377.394				lincs	LSM-25941;	;formula	C21H19N3O4
chebi:1156				2-hydroxyestrone		2,3-dihydroxyestra-1,3,5(10)-trien-17-one	SWINWPBPEKHUOD-JPVZDGGYSA-N	2-Hydroxyestrone	C18H22O3	286.36548	2-hydroxyestrone	[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(O)cc21	InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1				kegg	C05298;	;hmdb	HMDB00343;	;formula	C18H22O3;	;lipid_maps_instance	LMST02010032;	;cas	362-06-1;	;reaxys	2221833;	;pmid	11054642	8337235
chebi:128114				N-[[(4R,5S)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide		490.657	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4CCC4)[C@H](C)CO	C26H38N2O5S	XHAFUOMMLFRIKJ-KHCICDEESA-N	InChI=1S/C26H38N2O5S/c1-18-15-28(19(2)17-29)34(31,32)25-13-12-22(20-8-5-4-6-9-20)14-23(25)33-24(18)16-27(3)26(30)21-10-7-11-21/h8,12-14,18-19,21,24,29H,4-7,9-11,15-17H2,1-3H3/t18-,19-,24-/m1/s1		chebi:35618		lincs	LSM-39670;	;formula	C26H38N2O5S
chebi:70528				kulinone		[H][C@]12CC[C@@]3(C)[C@]([H])([C@H](C)CCC=C(C)C)[C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C	C30H48O2	Lanosta-7,24-dien-3-one,16-hydroxy-,(13alpha,14beta,16beta,17alpha)-	440.70090	InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)26-23(31)18-30(8)22-12-13-24-27(4,5)25(32)15-16-28(24,6)21(22)14-17-29(26,30)7/h10,12,20-21,23-24,26,31H,9,11,13-18H2,1-8H3/t20-,21+,23+,24+,26-,28-,29+,30-/m1/s1	YORJEFOAAXJWIS-QOXWJFHWSA-N				cas	21688-61-9;	;pmid	20961091;	;formula	C30H48O2
chebi:5877				N-(4-bromophenyl)-3,4,5,6-tetrahydrophthalimide		C14H12BrNO2	Brc1ccc(cc1)N1C(=O)C2=C(CCCC2)C1=O	2-(4-bromophenyl)-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione	InChI=1S/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8H,1-4H2	306.15500	DEMFUFJSZCRLRV-UHFFFAOYSA-N	N-(p-bromophenyl)-3,4,5,6-tetrahydrophthalimide		chebi:35356		cas	39985-64-3;	;kegg	C10972;	;reaxys	1535248;	;formula	C14H12BrNO2
chebi:106693				1-cyclohexyl-3-[(4R,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4CC4	500.674	LAJHXMOWUUWHRC-OUDXUNEISA-N	C28H44N4O4	InChI=1S/C28H44N4O4/c1-19-15-32(16-21-10-11-21)20(2)18-36-25-13-12-23(30-28(34)29-22-8-6-5-7-9-22)14-24(25)27(33)31(3)17-26(19)35-4/h12-14,19-22,26H,5-11,15-18H2,1-4H3,(H2,29,30,34)/t19-,20+,26+/m0/s1		chebi:24995		lincs	LSM-18051;	;formula	C28H44N4O4
chebi:25167				mannosaminolactone		mannosaminolactones		chebi:37432		formula	
chebi:61623				fluoroacetyl-CoA(4-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CF	823.53000	MXORLDKQFQCTLP-GRFIIANRSA-J	fluoroacetyl-CoA	InChI=1S/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-4/t12-,16-,17-,18+,22-/m1/s1	C23H33FN7O17P3S		chebi:58342		pdb	3P2R;	;pmid	20430898;	;formula	C23H33FN7O17P3S
chebi:33195				C70 fullerene		c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%10c%11c2c2c%11c7c3c3c%11c7c(c%102)c2c6c1c1c5c9c5c6c4c8c3c6c7c2c15	C70 fullerene	C70	fullerene 70	InChI=1S/C70/c1-2-22-5-6-24-13-14-26-11-9-23-4-3(21(1)51-52(22)54(24)55(26)53(23)51)33-31(1)61-35-7-8-27-15-16-29-19-20-30-18-17-28-12-10(25(7)56-57(27)59(29)60(30)58(28)56)37(35)63(33)65-36(4)40(9)67(44(17)42(12)65)69-46(11)47(14)70(50(20)49(18)69)68-43(13)39(6)66(45(16)48(19)68)64-34(5)32(2)62(61)38(8)41(15)64	(C70-D5h(6))[5,6]fullerene	fullerene C70	[70-D5h]fullerene	rugbyballene	840.74900	ATLMFJTZZPOKLC-UHFFFAOYSA-N				beilstein	6843004;	;cas	115383-22-7;	;formula	C70
chebi:75303				lauryl sulfobetaine		C17H37NO3S	dodecyl sulfobetaine	3-(dodecyldimethylammonio)propanesulfonate	Lauryl sultaine	zwittergent 3-12	335.54600	3-(lauryldimethylammonio)propanesulfonate	InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3	N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate	CCCCCCCCCCCC[N+](C)(C)CCCS([O-])(=O)=O	N,N-Dimethyl-N-(3-sulfopropyl)-1-dodecanaminium hydroxide inner salt	dodecyldimethyl(3-sulphonatopropyl)ammonium	3-[dodecyl(dimethyl)azaniumyl]propane-1-sulfonate	IZWSFJTYBVKZNK-UHFFFAOYSA-N				formula	C17H37NO3S;	;cas	14933-08-5;	;patent	WO2012160187	WO2005065708;	;reaxys	4145308;	;metacyc	CPD-10672;	;pmid	19072857	20572645	22736477	2625482
chebi:91786				2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-(3-pyridinylmethyl)-1,2-dihydroquinazolin-4-one		479.571	C30H29N3O3	ODFGSMOTQLYMHU-UHFFFAOYSA-N	CC1=C(C(=CC=C1)C)OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CN=CC=C5)OC	InChI=1S/C30H29N3O3/c1-20-8-6-9-21(2)28(20)36-19-24-16-23(13-14-27(24)35-3)29-32-26-12-5-4-11-25(26)30(34)33(29)18-22-10-7-15-31-17-22/h4-17,29,32H,18-19H2,1-3H3				lincs	LSM-1679;	;formula	C30H29N3O3
chebi:67036				O-(N-acetylglucosamine-1-phosphonatooxy)-L-serine(1-)		YEYDPVTWAXBSRT-LUWBGTNYSA-M	2-(acetylamino)-1-O-{[(2S)-2-ammonio-2-carboxylatoethoxy]phosphinato}-2-deoxy-D-glucopyranose	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])(=O)OC[C@H]([NH3+])C([O-])=O	C11H20N2O11P	InChI=1S/C11H21N2O11P/c1-4(15)13-7-9(17)8(16)6(2-14)23-11(7)24-25(20,21)22-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)(H,20,21)/p-1/t5-,6+,7+,8+,9+,11?/m0/s1	387.25710				formula	C11H20N2O11P
chebi:38966				1-phenyl-1H-1,2,4-triazol-3-ol		161.16070	1-phenyl-1H-1,2,4-triazol-3-ol	Oc1ncn(n1)-c1ccccc1	InChI=1S/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)	C8H7N3O	QCDMYEHBRNFUQG-UHFFFAOYSA-N				beilstein	608488;	;formula	C8H7N3O
chebi:108279				5-[1-[(3,5-dimethoxyphenyl)methylamino]propylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione		FJYDIHGTMMOLMQ-UHFFFAOYSA-N	373.404	InChI=1S/C19H23N3O5/c1-5-7-22-18(24)16(17(23)21-19(22)25)15(6-2)20-11-12-8-13(26-3)10-14(9-12)27-4/h5,8-10,20H,1,6-7,11H2,2-4H3,(H,21,23,25)	C19H23N3O5	CCC(=C1C(=O)NC(=O)N(C1=O)CC=C)NCC2=CC(=CC(=C2)OC)OC		chebi:51681		lincs	LSM-19656;	;formula	C19H23N3O5
chebi:130831				(6S,7S,8R)-N-cyclohexyl-8-(hydroxymethyl)-2-oxo-7-(4-pyridin-4-ylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		UNAUWIBTTZCXBK-GPXNEJASSA-N	434.532	C25H30N4O3	InChI=1S/C25H30N4O3/c30-16-22-24(19-8-6-17(7-9-19)18-10-12-26-13-11-18)21-14-28(15-23(31)29(21)22)25(32)27-20-4-2-1-3-5-20/h6-13,20-22,24,30H,1-5,14-16H2,(H,27,32)/t21-,22+,24+/m1/s1	C1CCC(CC1)NC(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=NC=C5				lincs	LSM-42380;	;formula	C25H30N4O3
chebi:35566				2H-1,2,3-triazole		osotriazole	69.06544	QWENRTYMTSOGBR-UHFFFAOYSA-N	InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)	c1cn[nH]n1	2H-1,2,3-triazole	C2H3N3		chebi:35562		beilstein	741945;	;cas	288-35-7;	;gmelin	277705;	;formula	C2H3N3
chebi:60213				beta-D-Gal-(1->3)-D-Ara		beta-D-Galp-(1->3)-D-Arap	C11H20O10	3-O-beta-D-galactopyranosyl-D-arabinopyranose	OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)COC(O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	XSXQXHMPBBNYRD-VGRCRPPNSA-N	beta-D-galactopyranosyl-(1->3)-D-arabinopyranose	InChI=1S/C11H20O10/c12-1-4-5(14)6(15)7(16)11(20-4)21-9-3(13)2-19-10(18)8(9)17/h3-18H,1-2H2/t3-,4-,5+,6+,7-,8+,9-,10?,11+/m1/s1	312.27050	beta-D-galactosyl-(1->3)-D-arabinose				beilstein	1686723;	;pmid	19913595;	;formula	C11H20O10
chebi:93876				LSM-4450		WEDIEMBZPFJDNC-UHFFFAOYSA-N	CC=C(C)C(=O)OC1CCC(=O)OC1C=CC(C(C)O)O	C15H22O6	298.332	InChI=1S/C15H22O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4-6,10-13,16-17H,7-8H2,1-3H3		chebi:18946		lincs	LSM-4450;	;formula	C15H22O6
chebi:27679		chebi:3072	chebi:22857		betagarin		5,2'-Dimethoxy-6,7-methylenedioxyflavanone	InChI=1S/C18H16O6/c1-20-12-6-4-3-5-10(12)13-7-11(19)16-14(24-13)8-15-17(18(16)21-2)23-9-22-15/h3-6,8,13H,7,9H2,1-2H3/t13-/m0/s1	Betagarin	328.31600	C18H16O6	COc1ccccc1[C@@H]1CC(=O)c2c(O1)cc1OCOc1c2OC	(6S)-9-methoxy-6-(2-methoxyphenyl)-6,7-dihydro-8H-[1,3]dioxolo[4,5-g]chromen-8-one	IHPVFYLOGNNZLA-ZDUSSCGKSA-N		chebi:38743		kegg	C09479;	;hmdb	HMDB30727;	;formula	C18H16O6;	;lipid_maps_instance	LMPK12140599;	;cas	60132-69-6;	;knapsack	C00000942
chebi:93805				1-[1-[(4-chlorophenyl)methyl]-4-pyrazolyl]-3-(2-oxolanylmethyl)thiourea		ZAUGEDQIMRFBDL-UHFFFAOYSA-N	350.868	C16H19ClN4OS	InChI=1S/C16H19ClN4OS/c17-13-5-3-12(4-6-13)10-21-11-14(8-19-21)20-16(23)18-9-15-2-1-7-22-15/h3-6,8,11,15H,1-2,7,9-10H2,(H2,18,20,23)	C1CC(OC1)CNC(=S)NC2=CN(N=C2)CC3=CC=C(C=C3)Cl				lincs	LSM-4330;	;formula	C16H19ClN4OS
chebi:69860				ajugaciliatin A		(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4-(acetyloxy)-4a-[(acetyloxy)methyl]-5-(chloromethyl)-5-hydroxy-1,2-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}decahydronaphthalen-1-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2S)-2-methylbutanoate	InChI=1S/C34H51ClO11/c1-9-19(3)30(39)45-25-11-12-33(41,17-35)34(18-43-22(6)36)27(44-23(7)37)13-21(5)32(8,29(25)34)15-26(24-14-28(38)42-16-24)46-31(40)20(4)10-2/h14,19-21,25-27,29,41H,9-13,15-18H2,1-8H3/t19-,20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1	(12S,2'S,2'''S)-6alpha,19-diacetoxy-18-chloro-4alpha-hydroxy-1beta,12-(di-2-methylbutanoyloxy)-neo-clerod-13-en-15,16-olide	671.21500	C34H51ClO11	CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]2(O)CCl)OC(=O)[C@@H](C)CC)C1=CC(=O)OC1	OJICUDLHEUVKBY-NVVYUONASA-N		chebi:50523	chebi:47622	chebi:49193	chebi:26878		pmid	21682262;	;formula	C34H51ClO11;	;reaxys	21728549
chebi:112210				N-[(5-chloro-2-nitrophenyl)methylideneamino]-4-ethoxybenzamide		CCOC1=CC=C(C=C1)C(=O)NN=CC2=C(C=CC(=C2)Cl)[N+](=O)[O-]	C16H14ClN3O4	InChI=1S/C16H14ClN3O4/c1-2-24-14-6-3-11(4-7-14)16(21)19-18-10-12-9-13(17)5-8-15(12)20(22)23/h3-10H,2H2,1H3,(H,19,21)	347.754	FSEOZQMTYQTNMA-UHFFFAOYSA-N				lincs	LSM-23622;	;formula	C16H14ClN3O4
chebi:87970				(2R)-2-[(1R)-1-hydroxy-18-\{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl\}octadecyl]hexacosanoate		InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-30-34-38-42-50-56-62-68-76(78(80)81)77(79)69-63-57-51-43-39-35-31-27-29-33-37-41-47-53-59-65-73-71-75(73)67-61-55-49-45-44-48-54-60-66-74-70-72(74)64-58-52-46-40-36-32-28-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/p-1/t72?,73?,74?,75?,76-,77-/m1/s1	C78 alpha-mycolate (C52/C26)	(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate	C78 alpha-mycolate (l=17, m=10, n=17, p=23)	SGNXLXQTJMIGBW-VKIFZDACSA-M	1137.035	C78H151O3	C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC		chebi:59835	chebi:87903		pmid	97292;	;formula	C78H151O3
chebi:116023				1-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		KXQBGTLFJGTYSJ-TWOQFEAHSA-N	InChI=1S/C22H36N4O4/c1-7-10-23-22(28)24-17-8-9-18-19(11-17)30-14-16(3)25(4)12-15(2)20(29-6)13-26(5)21(18)27/h8-9,11,15-16,20H,7,10,12-14H2,1-6H3,(H2,23,24,28)/t15-,16-,20+/m0/s1	C22H36N4O4	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C)C)OC)C	420.546		chebi:24995		lincs	LSM-27479;	;formula	C22H36N4O4
chebi:102709				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-methyl-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C16H23N3O3/c1-3-7-17-16(22)15-11(9-20)10-8-19-12(14(10)18(15)2)5-4-6-13(19)21/h4-6,10-11,14-15,20H,3,7-9H2,1-2H3,(H,17,22)/t10-,11-,14+,15-/m0/s1	MRYDESPSWZCGBB-AZHAFVHUSA-N	305.373	CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=O)C=CC=C3[C@@H]2N1C)CO	C16H23N3O3		chebi:22475		lincs	LSM-14056;	;formula	C16H23N3O3
chebi:65171				beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc		6-deoxy-alpha-L-galactopyranosyl-(1->3)-[3-O-sulfo-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	beta-D-Gal3S-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc	[3OSO3]Galbeta1-4(Fucalpha1-3)GlcNAcbeta	SQDFRWJUKVCUOT-JGMUFZQJSA-N	alpha-L-fucosyl-(1->3)-[3-O-sulfo-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosamine	609.55300	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	C20H35NO18S	alpha-L-fucopyranosyl-(1->3)-[3-O-sulfo-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	sulfated Lewis X	InChI=1S/C20H35NO18S/c1-5-10(25)12(27)13(28)19(34-5)38-16-9(21-6(2)24)18(30)35-8(4-23)15(16)37-20-14(29)17(39-40(31,32)33)11(26)7(3-22)36-20/h5,7-20,22-23,25-30H,3-4H2,1-2H3,(H,21,24)(H,31,32,33)/t5-,7+,8+,9+,10+,11-,12+,13-,14+,15+,16+,17-,18+,19-,20-/m0/s1		chebi:65176		pmid	19443021;	;formula	C20H35NO18S;	;reaxys	19308701
chebi:59413				beta-D-mannosyl 4,8,12,16,20-pentamethylheptacosyl phosphate		C38H77O9P	InChI=1S/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/t29?,30?,31?,32?,33?,34-,35-,36+,37+,38+/m1/s1	C32 MPM	BWDAWKXFHWFXEQ-WNTWSFONSA-N	1-O-{hydroxy[(4,8,12,16,20-pentamethylheptacosyl)oxy]phosphoryl}-beta-D-mannopyranose	CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	C32 mannosyl beta-1 PM	beta-D-mannopyranosyl 4,8,12,16,20-pentamethylheptacosyl hydrogen phosphate	708.98630		chebi:24397		pmid	23530121	14551186;	;formula	C38H77O9P
chebi:102071				N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]acetamide		InChI=1S/C21H30FN3O5/c22-16-3-1-2-15(10-16)12-23-20(27)11-17-4-5-18(19(14-26)30-17)24-21(28)13-25-6-8-29-9-7-25/h1-3,10,17-19,26H,4-9,11-14H2,(H,23,27)(H,24,28)/t17-,18-,19+/m1/s1	ZEQYNXCYKJRRAG-QRVBRYPASA-N	C1C[C@H]([C@@H](O[C@H]1CC(=O)NCC2=CC(=CC=C2)F)CO)NC(=O)CN3CCOCC3	C21H30FN3O5	423.479		chebi:22475		lincs	LSM-13431;	;formula	C21H30FN3O5
chebi:116143				N-[2-[2,3-dihydroindol-1-yl(oxo)methyl]phenyl]acetamide		C17H16N2O2	RVKPHFXIULALBT-UHFFFAOYSA-N	InChI=1S/C17H16N2O2/c1-12(20)18-15-8-4-3-7-14(15)17(21)19-11-10-13-6-2-5-9-16(13)19/h2-9H,10-11H2,1H3,(H,18,20)	CC(=O)NC1=CC=CC=C1C(=O)N2CCC3=CC=CC=C32	280.322		chebi:48470		lincs	LSM-27599;	;formula	C17H16N2O2
chebi:59315				N-acetyl-4-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutamine		695.67010	InChI=1S/C27H45N5O16/c1-9(24(42)32-13(23(28)41)5-6-16(37)38)29-25(43)10(2)45-22-18(31-12(4)36)26(44)46-15(8-34)21(22)48-27-17(30-11(3)35)20(40)19(39)14(7-33)47-27/h9-10,13-15,17-22,26-27,33-34,39-40,44H,5-8H2,1-4H3,(H2,28,41)(H,29,43)(H,30,35)(H,31,36)(H,32,42)(H,37,38)/t9-,10+,13+,14+,15+,17+,18+,19+,20+,21+,22+,26+,27-/m0/s1	GMDP	C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(N)=O	N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutamine	PIJXCSUPSNFXNE-QRZOAFCBSA-N	C27H45N5O16		chebi:17149		beilstein	5722258;	;reaxys	5722258;	;formula	C27H45N5O16;	;pmid	17005302
chebi:85936				5-amino-5-(4-hydroxybenzyl)-6-((2,3,4,5-tetrahydroxypentyl)amino)dihydropyrimidine-2,4-dione		InChI=1S/C16H22N4O7/c17-16(5-8-1-3-9(22)4-2-8)13(19-15(27)20-14(16)26)18-6-10(23)12(25)11(24)7-21/h1-4,10-12,21-25H,5-7,17H2,(H2,18,19,20,26,27)/t10-,11+,12-,16?/m0/s1	XETIGMNRSOUDLK-USDBNLMRSA-N	382.36850	C16H22N4O7	1-({5-amino-5-[(4-hydroxyphenyl)methyl]-2,6-dioxo-1,2,5,6-tetrahydropyrimidin-4-yl}amino)-1-deoxy-D-ribitol	NC1(Cc2ccc(O)cc2)C(=O)NC(=O)N\\C1=N\\C[C@H](O)[C@H](O)[C@H](O)CO				pmid	25781338;	;formula	C16H22N4O7
chebi:109242				LSM-20639		CC1=NN2C(=C1C3=CC=CC=C3)N=C4CCCC4=C2NC(C)C	C19H22N4	FTKGGDDYJKDDDL-UHFFFAOYSA-N	306.405	InChI=1S/C19H22N4/c1-12(2)20-18-15-10-7-11-16(15)21-19-17(13(3)22-23(18)19)14-8-5-4-6-9-14/h4-6,8-9,12,20H,7,10-11H2,1-3H3				lincs	LSM-20639;	;formula	C19H22N4
chebi:47538				N-(3-\{[5-bromo-2-(\{3-[(pyrrolidin-1-ylcarbonyl)amino]phenyl\}amino)pyrimidin-4-yl]amino\}propyl)-2,2-dimethylmalonamide		N-(3-{[5-bromo-2-({3-[(pyrrolidin-1-ylcarbonyl)amino]phenyl}amino)pyrimidin-4-yl]amino}propyl)-2,2-dimethylpropanediamide	InChI=1S/C23H31BrN8O3/c1-23(2,19(25)33)20(34)27-10-6-9-26-18-17(24)14-28-21(31-18)29-15-7-5-8-16(13-15)30-22(35)32-11-3-4-12-32/h5,7-8,13-14H,3-4,6,9-12H2,1-2H3,(H2,25,33)(H,27,34)(H,30,35)(H2,26,28,29,31)	[H]N([H])C(=O)C(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])c1nc(nc([H])c1Br)N([H])c1c([H])c([H])c([H])c(N([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c1[H])(C([H])([H])[H])C([H])([H])[H]	C23H31BrN8O3	547.44836	ZNSULAZTNWFKEW-UHFFFAOYSA-N	N-(3-{[5-BROMO-2-({3-[(PYRROLIDIN-1-YLCARBONYL)AMINO]PHENYL}AMINO)PYRIMIDIN-4-YL]AMINO}PROPYL)-2,2-DIMETHYLMALONAMIDE		chebi:46770		pdbechem	LI8;	;formula	C23H31BrN8O3
chebi:62037				beta-D-Manp-(1->2)-D-Manp		C12H22O11	InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12+/m1/s1	beta-D-Man-(1->2)-D-Man	HIWPGCMGAMJNRG-FZFXURTHSA-N	beta-D-mannopyranosyl-(1->2)-D-mannopyranose	2-O-beta-D-mannopyranosyl-D-mannopyranose	342.29650	beta-D-Manp-(1-2)-D-Manp	OC[C@H]1OC(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O				pmid	9477251;	;formula	C12H22O11;	;reaxys	1688179
chebi:81207				Methylarbutin		C13H18O7	COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	286.27780	SIXFVXJMCGPTRB-UJPOAAIJSA-N	InChI=1S/C13H18O7/c1-18-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1				cas	6032-32-2;	;kegg	C17599;	;formula	C13H18O7
chebi:97826				N-[(2R,3S,6S)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide		C17H28N2O4	MSNHHRRUCLPTHC-KKUMJFAQSA-N	InChI=1S/C17H28N2O4/c20-10-15-14(19-17(22)12-2-1-3-12)7-6-13(23-15)8-16(21)18-9-11-4-5-11/h11-15,20H,1-10H2,(H,18,21)(H,19,22)/t13-,14-,15-/m0/s1	C1CC(C1)C(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3CC3	324.416				lincs	LSM-9205;	;formula	C17H28N2O4
chebi:71388				N-(2-hydroxyhexacosanoyl)-15-methylhexadecasphing-4-enine		FUNPOLWNRXNQQY-JBSSLLGASA-N	CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	InChI=1S/C43H85NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-31-34-37-42(47)43(48)44-40(38-45)41(46)36-33-30-27-25-22-23-26-29-32-35-39(2)3/h33,36,39-42,45-47H,4-32,34-35,37-38H2,1-3H3,(H,44,48)/b36-33+/t40-,41+,42?/m0/s1	N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]-2-hydroxyhexacosanamide	680.13930	C43H85NO4		chebi:70846		formula	C43H85NO4
chebi:90272				lactucin 15-oxalate		348.305	InChI=1S/C17H16O8/c1-6-3-9(18)12-7(2)16(22)25-14(12)13-8(4-10(19)11(6)13)5-24-17(23)15(20)21/h4,9,12-14,18H,2-3,5H2,1H3,(H,20,21)/t9-,12+,13-,14-/m0/s1	C17H16O8	O=C(O)C(=O)OCC1=CC(=O)C=2[C@]1([C@]3(OC(=O)C(=C)[C@@]3([C@@H](O)CC2C)[H])[H])[H]	LMOXWYJMYLUOMS-VZLIPTOUSA-N	{[(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-9-yl]methoxy}(oxo)acetic acid		chebi:35681	chebi:37667	chebi:36130	chebi:51689	chebi:35871		cas	303130-76-9;	;knapsack	C00034017;	;formula	C17H16O8
chebi:100140				LSM-11519		VUGFGKFGZUURHO-CJYOKPGZSA-N	InChI=1S/C30H33F3N2O5S/c1-20-16-35(21(2)18-36)29(37)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-40-28(20)17-34(3)41(38,39)24-14-12-23(13-15-24)30(31,32)33/h4-15,20-21,28,36H,16-19H2,1-3H3/t20-,21-,28+/m1/s1	590.656	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	C30H33F3N2O5S		chebi:35358		lincs	LSM-11519;	;formula	C30H33F3N2O5S
chebi:65734				7,8-dehydrocerberin		(3beta,5beta)-3-[(2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxycarda-7,20(22)-dienolide	3beta-O-(2'-O-acetyl-alpha-L-thevetosyl)-14beta-hydroxy-7-en-5beta-card-20(22)-enolide	C32H46O9	574.70220	MJWBKZJOFFGTCD-ZSCKLWMASA-N	InChI=1S/C32H46O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h7,14,17,20-23,26-29,35-36H,6,8-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,26-,27+,28-,29-,30-,31+,32-/m0/s1	[H][C@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC(C)=O		chebi:47622	chebi:38092		pmid	15305009;	;formula	C32H46O9;	;reaxys	9889851
chebi:47188				N-cyclopropyl-4-[4-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-1-propylimidazol-5-yl]pyrimidin-2-amine		485.453	InChI=1S/C25H30Cl2N6/c1-3-12-33-23(21-8-11-28-25(30-21)29-18-5-6-18)22(17-4-7-19(26)20(27)15-17)31-24(33)16-9-13-32(2)14-10-16/h4,7-8,11,15-16,18H,3,5-6,9-10,12-14H2,1-2H3,(H,28,29,30)	XCTKFTOEAKJMII-UHFFFAOYSA-N	C25H30Cl2N6	N-cyclopropyl-4-[4-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine	N1=C(N=C(C=C1)C=2N(C(=NC2C3=CC=C(C(=C3)Cl)Cl)C4CCN(CC4)C)CCC)NC5CC5		chebi:23697		drugbank	DB03084;	;pdbechem	984;	;reaxys	15016356;	;formula	C25H30Cl2N6;	;pmid	12954329
chebi:93907				(1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-7-ol		C[N+]1(CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC)[O-]	InChI=1S/C19H23NO5/c1-20(23)7-6-13-10-19(25-3)17(22)11-14(13)15(20)8-12-4-5-18(24-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-,20?/m0/s1	C19H23NO5	345.390	JLMWCKYUUMRSRK-OOJLDXBWSA-N				lincs	LSM-4485;	;formula	C19H23NO5
chebi:30653				homoserine		2-amino-4-hydroxybutanoic acid	C4H9NO3	DL-Homoserine	119.11920	Hse	InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)	NC(CCO)C(O)=O	homoserine	UKAUYVFTDYCKQA-UHFFFAOYSA-N		chebi:83822		cas	498-19-1	1927-25-9;	;beilstein	1721682;	;reaxys	1721682;	;formula	C4H9NO3;	;pmid	15753300	17439666
chebi:50617				(S)-alpha-aminopropionitrile		L-alanine nitrile	C3H6N2	70.09322	InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3/t3-/m0/s1	(2S)-2-aminopropanenitrile	C[C@H](N)C#N	UAMZETBJZRERCQ-VKHMYHEASA-N		chebi:27959		beilstein	1719828;	;formula	C3H6N2
chebi:120169				2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]benzenesulfonamide		JUMQDWHPHZAWJD-AHRSYUTCSA-N	InChI=1S/C21H27FN2O6S2/c1-15-5-4-6-17(13-15)31(26,27)24-19-10-9-16(30-20(19)14-25)11-12-23-32(28,29)21-8-3-2-7-18(21)22/h2-8,13,16,19-20,23-25H,9-12,14H2,1H3/t16-,19-,20+/m1/s1	486.580	CC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3F	C21H27FN2O6S2				lincs	LSM-31612;	;formula	C21H27FN2O6S2
chebi:100299				N-cyclohexyl-2-[(2S,3R,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		C20H27FN2O5S	InChI=1S/C20H27FN2O5S/c21-14-6-9-17(10-7-14)29(26,27)23-18-11-8-16(28-19(18)13-24)12-20(25)22-15-4-2-1-3-5-15/h6-11,15-16,18-19,23-24H,1-5,12-13H2,(H,22,25)/t16-,18+,19+/m0/s1	VZTWMEPVNSFWIB-QXAKKESOSA-N	C1CCC(CC1)NC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	426.504		chebi:35358		lincs	LSM-11674;	;formula	C20H27FN2O5S
chebi:32023				plaunotol		(E,Z,E)-7-Hydroxymethyl-3,11,15-trimethyl-2,6,10,14-hexadecatetraen-1-ol	CC(C)=CCC\\C(C)=C\\CC\\C(CO)=C\\CC\\C(C)=C\\CO	SUWYPNNPLSRNPS-UNTSEYQFSA-N	18-Hydroxygeranylgeraniol	(2Z,6E)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-6-methylocta-2,6-diene-1,8-diol	C20H34O2	InChI=1S/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3/b18-10+,19-14+,20-13-	306.48280	Kelnac	Plaunotolum		chebi:15734		beilstein	2217548;	;kegg	D01803	C13273;	;formula	C20H34O2;	;cas	64218-02-6;	;patent	US4059641;	;reaxys	2217548;	;metacyc	CPD-11423;	;pmid	12096020	10824880	17827146	9785600	9306259	21279879	22752851	3101705	18805546	9738829	2471968	23092673	10817427	8737142	21661449	24286075	8889714
chebi:94199				LSM-4819		COC1=CC=C(C=C1)C#CC2=CCCN(C2=O)C(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC	WIOMGKDOBSQCGH-UHFFFAOYSA-N	C26H25NO6	InChI=1S/C26H25NO6/c1-30-21-12-8-18(9-13-21)7-11-20-6-5-15-27(26(20)29)24(28)14-10-19-16-22(31-2)25(33-4)23(17-19)32-3/h6,8-10,12-14,16-17H,5,15H2,1-4H3	447.481				lincs	LSM-4819;	;formula	C26H25NO6
chebi:100910				N-[(2S,3R,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]cyclobutanecarboxamide		C17H28N2O4	MSNHHRRUCLPTHC-RBSFLKMASA-N	C1CC(C1)C(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCC3CC3	InChI=1S/C17H28N2O4/c20-10-15-14(19-17(22)12-2-1-3-12)7-6-13(23-15)8-16(21)18-9-11-4-5-11/h11-15,20H,1-10H2,(H,18,21)(H,19,22)/t13-,14-,15-/m1/s1	324.416				lincs	LSM-12284;	;formula	C17H28N2O4
chebi:5822				Hymatoxin A		C20H29O7S	ITEVFNFZADKMQH-QBUATURESA-M	C[C@]12CCC[C@@]3(C)[C@H]1[C@H](OC2=O)C=C1C[C@@](C)(CCOS([O-])(=O)=O)CC[C@]31O	Hymatoxin A	InChI=1S/C20H30O7S/c1-17(9-10-26-28(23,24)25)7-8-20(22)13(12-17)11-14-15-18(2,16(21)27-14)5-4-6-19(15,20)3/h11,14-15,22H,4-10,12H2,1-3H3,(H,23,24,25)/p-1/t14-,15+,17-,18+,19+,20-/m1/s1	413.507		chebi:26819		cas	109621-33-2;	;kegg	C09109;	;knapsack	C00003436;	;formula	C20H29O7S
chebi:26444				pyrimidine ribonucleoside triphosphate		pyrimidine ribonucleoside triphosphates		chebi:17972	chebi:26439		
chebi:119786				2-[(3,6-dimethyl-4-oxo-2-thieno[2,3-d]pyrimidinyl)thio]-N-(4-methylphenyl)acetamide		CC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C=C(S3)C)C(=O)N2C	ABBQHFLHBVNVMX-UHFFFAOYSA-N	359.469	InChI=1S/C17H17N3O2S2/c1-10-4-6-12(7-5-10)18-14(21)9-23-17-19-15-13(8-11(2)24-15)16(22)20(17)3/h4-8H,9H2,1-3H3,(H,18,21)	C17H17N3O2S2				lincs	LSM-31230;	;formula	C17H17N3O2S2
chebi:61776				\{6)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->\}n		689.61430	{6)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->}n	{6)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->}n	C26H43NO20				pmid	1500160;	;formula	C26H43NO20
chebi:41250		chebi:37204	chebi:41243		bis-tris		OWMVSZAMULFTJU-UHFFFAOYSA-N	2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL	2,2-bis(hydroxymethyl)-2,2',2''-nitrilotriethanol	bistris	InChI=1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2	209.24020	2-(bis(2-hydroxyethyl)amino)-2-(hydroxymethyl)-1,3-propanediol	C8H19NO5	BIS-2-HYDROXY-IMINO-TRIS-HYDROXYMETHYL-METHANE	2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol	OCCN(CCO)C(CO)(CO)CO				beilstein	2205275;	;cas	6976-37-0;	;pdbechem	BTB;	;gmelin	4519;	;formula	C8H19NO5	209.24020
chebi:133858				FK17-P2a		InChI=1S/C13H16O5/c1-7(15)3-10(16)4-9-5-12(17)8(2)13(18)11(9)6-14/h5-7,15,17-18H,3-4H2,1-2H3	XLOIAYVHYLKCIY-UHFFFAOYSA-N	C13H16O5	252.264	C=1(C(=CC(=C(C1O)C)O)CC(CC(C)O)=O)C([H])=O				formula	C13H16O5
chebi:113976				2-fluoro-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@@H](C)CO	InChI=1S/C30H33FN2O7S2/c1-21-18-33(22(2)20-34)42(37,38)30-16-13-24(10-9-23-11-14-25(39-4)15-12-23)17-27(30)40-28(21)19-32(3)41(35,36)29-8-6-5-7-26(29)31/h5-8,11-17,21-22,28,34H,18-20H2,1-4H3/t21-,22-,28+/m0/s1	C30H33FN2O7S2	616.724	YGCNTAWRLGQTMN-RXYILKCJSA-N		chebi:35358		lincs	LSM-25408;	;formula	C30H33FN2O7S2
chebi:72505				sphingomyelin 30:1		C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	C35H71N2O6P	SM 30:1	sphingomyelin(30:1)	646.5049415999999	SM(30:1)		chebi:64583		formula	C35H71N2O6P
chebi:131542				N-tricosanoyl-14-methylhexadecasphingosine		Cer 40:1;3	InChI=1S/C40H79NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-40(44)41-38(36-42)39(43)34-31-28-25-23-22-24-27-30-33-37(3)5-2/h31,34,37-39,42-43H,4-30,32-33,35-36H2,1-3H3,(H,41,44)/b34-31+/t37?,38-,39+/m0/s1	HEHDEKNNWUZWMV-GNRKIYGESA-N	C40H79NO3	622.062	N-tricosanoyl-14-methylhexadecasphing-4-enine	C(CCCCCC(CC)C)CC\\C=C\\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)CO	N-[(2S,3R,4E)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]tricosanamide	Cer (d17:1;3/23:0)		chebi:17761		pmid	23894595;	;formula	C40H79NO3
chebi:51480				(5S)-albaflavenol		ZRRTYQUKAJCICD-AVNXNWIJSA-N	(1S,3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulen-1-ol	220.35050	C[C@H]1C[C@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3	(1R,2S,4S,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-en-4-ol	C15H24O	(5S)-albaflavenol	(+)-(5S)-epi-isozizaen-5-ol	InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12-,15+/m0/s1		chebi:51478		kegg	C17953;	;formula	C15H24O
chebi:31896				Narcissidine		CO[C@@H]1[C@@H](O)[C@@H]2[C@@H]3N(CC=C3[C@H]1O)Cc1cc(OC)c(OC)cc21	Narcissidine	C18H23NO5	OHZXJDOKMFHAFO-PNKHAZJDSA-N	InChI=1S/C18H23NO5/c1-22-12-6-9-8-19-5-4-10-15(19)14(11(9)7-13(12)23-2)17(21)18(24-3)16(10)20/h4,6-7,14-18,20-21H,5,8H2,1-3H3/t14-,15+,16+,17-,18-/m0/s1	333.380				kegg	C12184;	;knapsack	C00024413;	;formula	C18H23NO5
chebi:107442				1-(2,4-dimethoxyphenyl)-3-[4-(4-morpholinyl)anilino]pyrrolidine-2,5-dione		411.452	InChI=1S/C22H25N3O5/c1-28-17-7-8-19(20(13-17)29-2)25-21(26)14-18(22(25)27)23-15-3-5-16(6-4-15)24-9-11-30-12-10-24/h3-8,13,18,23H,9-12,14H2,1-2H3	C22H25N3O5	ZJYAYAHNSRMRDK-UHFFFAOYSA-N	COC1=CC(=C(C=C1)N2C(=O)CC(C2=O)NC3=CC=C(C=C3)N4CCOCC4)OC				lincs	LSM-18797;	;formula	C22H25N3O5
chebi:105528				2-[2-(1-pyridin-4-ylethylidene)hydrazinyl]benzoic acid		CC(=NNC1=CC=CC=C1C(=O)O)C2=CC=NC=C2	255.272	C14H13N3O2	InChI=1S/C14H13N3O2/c1-10(11-6-8-15-9-7-11)16-17-13-5-3-2-4-12(13)14(18)19/h2-9,17H,1H3,(H,18,19)	MWOKBTMSRNYEMR-UHFFFAOYSA-N		chebi:22723		lincs	LSM-16891;	;formula	C14H13N3O2
chebi:107909				2-[[2-(3,4-dimethoxyphenyl)-5-methyl-4-oxazolyl]methylsulfinyl]-N-[3-(1-pyrrolidinyl)propyl]acetamide		InChI=1S/C22H31N3O5S/c1-16-18(24-22(30-16)17-7-8-19(28-2)20(13-17)29-3)14-31(27)15-21(26)23-9-6-12-25-10-4-5-11-25/h7-8,13H,4-6,9-12,14-15H2,1-3H3,(H,23,26)	449.566	C22H31N3O5S	HTZDZRCLILGQEB-UHFFFAOYSA-N	CC1=C(N=C(O1)C2=CC(=C(C=C2)OC)OC)CS(=O)CC(=O)NCCCN3CCCC3				lincs	LSM-19286;	;formula	C22H31N3O5S
chebi:123420				4-methyl-N-[(4-methylphenyl)methyl]-2-furo[3,2-c]quinolinecarboxamide		C21H18N2O2	330.381	AASCFXUFOVMIDS-UHFFFAOYSA-N	CC1=CC=C(C=C1)CNC(=O)C2=CC3=C(O2)C4=CC=CC=C4N=C3C	InChI=1S/C21H18N2O2/c1-13-7-9-15(10-8-13)12-22-21(24)19-11-17-14(2)23-18-6-4-3-5-16(18)20(17)25-19/h3-11H,12H2,1-2H3,(H,22,24)				lincs	LSM-34862;	;formula	C21H18N2O2
chebi:107955				N-(2-tert-butyl-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-thiophenecarboxamide		InChI=1S/C14H17N3O2S2/c1-14(2,3)17-12(9-7-21(19)8-10(9)16-17)15-13(18)11-5-4-6-20-11/h4-6H,7-8H2,1-3H3,(H,15,18)	323.436	CC(C)(C)N1C(=C2CS(=O)CC2=N1)NC(=O)C3=CC=CS3	C14H17N3O2S2	WYHNDMBHGRSFMC-UHFFFAOYSA-N				lincs	LSM-19332;	;formula	C14H17N3O2S2
chebi:101589				(2R,3S,4S)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-azetidinecarbonitrile		VFHDDKSZNLSDOB-XJUOHMSHSA-N	COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4CC4)CO	C24H22N2O3	386.444	InChI=1S/C24H22N2O3/c1-29-22-5-3-2-4-17(22)9-6-16-7-10-18(11-8-16)23-20(14-25)26(21(23)15-27)24(28)19-12-13-19/h2-5,7-8,10-11,19-21,23,27H,12-13,15H2,1H3/t20-,21+,23-/m0/s1				lincs	LSM-12952;	;formula	C24H22N2O3
chebi:117984				1-(1,3-benzodioxol-5-yl)-3-[(2S,3S,6S)-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		JOZKTRAUEBYZEE-ABSDTBQOSA-N	InChI=1S/C21H30N6O5/c1-26(2)10-15-11-27(25-24-15)8-7-16-4-5-17(20(12-28)32-16)23-21(29)22-14-3-6-18-19(9-14)31-13-30-18/h3,6,9,11,16-17,20,28H,4-5,7-8,10,12-13H2,1-2H3,(H2,22,23,29)/t16-,17-,20+/m0/s1	C21H30N6O5	446.501	CN(C)CC1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4				lincs	LSM-29433;	;formula	C21H30N6O5
chebi:90297				triacylglycerol 44:1		triacylglycerol(44:1)	C(C(OC(*)=O)COC(=O)*)OC(=O)*	749.1980	TAG(44:1)	TG(44:1)	C47H88O6		chebi:17855		formula	C47H88O6
chebi:114048				2-fluoro-N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		TXBXSWUOPNBBNR-VKIDHGPPSA-N	556.648	InChI=1S/C29H33FN2O6S/c1-19-16-32(20(2)18-33)39(35,36)28-13-12-22(21-8-7-9-23(14-21)37-4)15-26(28)38-27(19)17-31(3)29(34)24-10-5-6-11-25(24)30/h5-15,19-20,27,33H,16-18H2,1-4H3/t19-,20+,27-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO	C29H33FN2O6S				lincs	LSM-25480;	;formula	C29H33FN2O6S
chebi:110218				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		QYXXDFPSNSEWLS-FTJYFCJYSA-N	C23H28N2O7S	476.545	InChI=1S/C23H28N2O7S/c1-30-16-6-3-14(4-7-16)12-24-22(27)11-17-10-19-18-9-15(25-33(2,28)29)5-8-20(18)32-23(19)21(13-26)31-17/h3-9,17,19,21,23,25-26H,10-13H2,1-2H3,(H,24,27)/t17-,19+,21-,23-/m0/s1	COC1=CC=C(C=C1)CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C		chebi:35358		lincs	LSM-21667;	;formula	C23H28N2O7S
chebi:122863				N-[(1R,3R,4aR,9aS)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C27H31ClN2O6	OKSBXXIUCLCGOM-DFICYWPVSA-N	514.999	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	InChI=1S/C27H31ClN2O6/c28-18-3-1-16(2-4-18)14-29-25(32)13-20-12-22-21-11-19(30-27(33)17-7-9-34-10-8-17)5-6-23(21)36-26(22)24(15-31)35-20/h1-6,11,17,20,22,24,26,31H,7-10,12-15H2,(H,29,32)(H,30,33)/t20-,22-,24-,26+/m1/s1				lincs	LSM-34306;	;formula	C27H31ClN2O6
chebi:130565				(3R)-2-acetyl-N-ethyl-3-(2-hydroxyethyl)-4-[3-(5-pyrimidinyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		InChI=1S/C24H25N5O3/c1-3-27-24(32)20-10-18-13-29(15(2)31)21(7-8-30)22(18)23(28-20)17-6-4-5-16(9-17)19-11-25-14-26-12-19/h4-6,9-12,14,21,30H,3,7-8,13H2,1-2H3,(H,27,32)/t21-/m1/s1	C24H25N5O3	CCNC(=O)C1=NC(=C2[C@H](N(CC2=C1)C(=O)C)CCO)C3=CC=CC(=C3)C4=CN=CN=C4	KYUSNWFIEQEQHP-OAQYLSRUSA-N	431.488				lincs	LSM-42114;	;formula	C24H25N5O3
chebi:64564				thioproline		Acide thiazolidine-4-carboxylique	DL-Thiaproline	timonacic	Thiazolidine-4-carboxylic acid	timonacico	OC(=O)C1CSCN1	Thiazolidinecarboxylic acid	1,3-thiazolidine-4-carboxylic acid	Acide DL thiazolidine carboxylique-4	Thiaproline	4-Carboxythiazolidine	InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)	DZLNHFMRPBPULJ-UHFFFAOYSA-N	DL-Thiazolidinecarboxylic acid	133.16900	4-Thiazolidinecarboxylic acid	C4H7NO2S	timonacicum		chebi:83925	chebi:26834	chebi:48875		kegg	D08601;	;formula	C4H7NO2S;	;cas	444-27-9;	;patent	US2009298895;	;pmid	22244306	21410852	20875196	21255698;	;reaxys	81066
chebi:116856				1-(2,1,3-benzothiadiazol-4-yl)-3-[(3,4-dimethoxyphenyl)methylideneamino]urea		COC1=C(C=C(C=C1)C=NNC(=O)NC2=CC=CC3=NSN=C32)OC	InChI=1S/C16H15N5O3S/c1-23-13-7-6-10(8-14(13)24-2)9-17-19-16(22)18-11-4-3-5-12-15(11)21-25-20-12/h3-9H,1-2H3,(H2,18,19,22)	ZTSACJMBBKLKFK-UHFFFAOYSA-N	C16H15N5O3S	357.389		chebi:51681		lincs	LSM-28306;	;formula	C16H15N5O3S
chebi:53039				tetradecaprenyl diphosphate		1131.61340	WHKGBQNORGVQHY-UHFFFAOYSA-N	[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C	C70H116O7P2	3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-yl trihydrogen diphosphate	InChI=1S/C70H116O7P2/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-76-79(74,75)77-78(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,55H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54,56H2,1-15H3,(H,74,75)(H2,71,72,73)		chebi:37531		formula	C70H116O7P2
chebi:21260				cysteic acid		beta-Sulfoalanine	3-Sulfoalanine	C3H7NO5S	cysteine sulfonic acid	InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)	2-amino-3-sulfopropanoic acid	169.15600	XVOYSCVBGLVSOL-UHFFFAOYSA-N	NC(CS(O)(=O)=O)C(O)=O		chebi:37793	chebi:38031	chebi:83925		wikipedia	Cysteic_acid;	;hmdb	HMDB02757;	;formula	C3H7NO5S;	;cas	13100-82-8;	;pmid	25156684	8283286	21876281;	;ecmdb	ECMDB02757;	;reaxys	1725494
chebi:117583				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		471.590	C26H37N3O5	C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	OSBPWUGUGZAKLO-UAHYIAQRSA-N	InChI=1S/C26H37N3O5/c30-16-23-26-21(14-19(33-23)15-24(31)27-8-11-29-9-2-1-3-10-29)20-13-18(6-7-22(20)34-26)28-25(32)12-17-4-5-17/h6-7,13,17,19,21,23,26,30H,1-5,8-12,14-16H2,(H,27,31)(H,28,32)/t19-,21-,23+,26+/m0/s1				lincs	LSM-29032;	;formula	C26H37N3O5
chebi:52698				ortho-iodosylbenzoic acid		InChI=1S/C7H5IO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4H,(H,9,10)	o-Iodosobenzoic acid	2-Iodosylbenzoic acid	264.01730	2-iodosylbenzoic acid	o-iodosylbenzoic acid	C7H5IO3	2-Iodosobenzoic acid	IFPHDUVGLXEIOQ-UHFFFAOYSA-N	OC(=O)c1ccccc1I=O		chebi:22723		cas	304-91-6;	;beilstein	1939973;	;pmid	11878977	8452030	11796071	240767	21247180	11878978	21271626;	;formula	C7H5IO3
chebi:93415				eicosa-11,14-dienoic acid		XSXIVVZCUAHUJO-UHFFFAOYSA-N	CCCCCC=CCC=CCCCCCCCCCC(=O)O	C20H36O2	308.499	InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)		chebi:15904		lincs	LSM-3806;	;formula	C20H36O2
chebi:107553				2-methyl-3-[oxo(thiophen-2-yl)methyl]-1-indolizinecarboxaldehyde		NKVXBYYGVBAWID-UHFFFAOYSA-N	InChI=1S/C15H11NO2S/c1-10-11(9-17)12-5-2-3-7-16(12)14(10)15(18)13-6-4-8-19-13/h2-9H,1H3	CC1=C(N2C=CC=CC2=C1C=O)C(=O)C3=CC=CS3	C15H11NO2S	269.320				lincs	LSM-18909;	;formula	C15H11NO2S
chebi:79775				17beta-hydroxy-5alpha-androst-1-en-3-one propionate		344.48770	YGMDGLJSAVHRSV-GRPBBMKTSA-N	C22H32O3	InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h9,11,14,16-19H,4-8,10,12-13H2,1-3H3/t14-,16-,17-,18-,19-,21-,22-/m0/s1	(5alpha)-3-oxoandrost-1-en-17beta-yl propanoate	CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C		chebi:20156		kegg	C15273;	;formula	C22H32O3
chebi:47896				pyridine nucleoside		pyridine nucleosides		chebi:33838		formula	
chebi:110744				1-[(5S,6S,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C24H38N4O6	InChI=1S/C24H38N4O6/c1-15(2)25-24(31)26-18-8-9-19-20(10-18)34-13-17(4)28(22(29)14-32-6)11-16(3)21(33-7)12-27(5)23(19)30/h8-10,15-17,21H,11-14H2,1-7H3,(H2,25,26,31)/t16-,17+,21+/m0/s1	478.583	HLZNZOORYNMGAS-CSODHUTKSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC		chebi:24995		lincs	LSM-22188;	;formula	C24H38N4O6
chebi:113269				(8R,9R)-9-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C23H35N5O4	445.556	InChI=1S/C23H35N5O4/c1-17-12-27(18(2)15-29)23(31)8-5-9-28-20(11-24-25-28)16-32-22(17)14-26(3)13-19-6-4-7-21(30)10-19/h4,6-7,10-11,17-18,22,29-30H,5,8-9,12-16H2,1-3H3/t17-,18+,22+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=CC=C3)O)[C@@H](C)CO	GQDZDOSXBZGUQJ-FGSXEWAUSA-N		chebi:24995		lincs	LSM-24680;	;formula	C23H35N5O4
chebi:79052				icas#3		InChI=1S/C24H31NO7/c1-15(9-5-3-4-6-12-22(27)28)30-24-20(26)13-21(16(2)31-24)32-23(29)18-14-25-19-11-8-7-10-17(18)19/h6-8,10-12,14-16,20-21,24-26H,3-5,9,13H2,1-2H3,(H,27,28)/b12-6+/t15-,16+,20-,21-,24-/m1/s1	445.50540	C24H31NO7	C[C@H](CCCC\\C=C\\C(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12	(2E,8R)-8-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}non-2-enoic acid	MHHAGCKXSLPDOU-SUOYGWGXSA-N	8R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-nonenoic acid		chebi:79020	chebi:79024		smid	icas%233%0D;	;cas	1355681-39-8;	;pmid	22662967	22253572	22665789	22239548;	;formula	C24H31NO7;	;reaxys	22233454
chebi:130681				(6S,7S,8R)-8-(hydroxymethyl)-7-[4-(4-methoxyphenyl)phenyl]-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C27H27N3O4	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CC=CC=N5	457.522	DFATUARXDJAGGJ-DXBVXKBHSA-N	InChI=1S/C27H27N3O4/c1-34-22-11-9-19(10-12-22)18-5-7-20(8-6-18)27-23-15-29(16-26(33)30(23)24(27)17-31)25(32)14-21-4-2-3-13-28-21/h2-13,23-24,27,31H,14-17H2,1H3/t23-,24+,27+/m1/s1				lincs	LSM-42230;	;formula	C27H27N3O4
chebi:87143				(Z)-N-cyclopropyl-11-methyldodec-2-enamide		C16H29NO	cis-N-cyclopropyl-11-methyldodec-2-enamide	InChI=1S/C16H29NO/c1-14(2)10-8-6-4-3-5-7-9-11-16(18)17-15-12-13-15/h9,11,14-15H,3-8,10,12-13H2,1-2H3,(H,17,18)/b11-9-	251.408	CC(CCCCCCC/C=C\\C(=O)NC1CC1)C	PLOSOTZQUBEGJE-LUAWRHEFSA-N	(2Z)-N-cyclopropyl-11-methyldodec-2-enamide	C24		chebi:51751	chebi:29348		formula	C16H29NO
chebi:69647				Lonijaposide I		[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\\C=C\\c2ccc[n+](CCO)c2)[C@H]1C=C)C([O-])=O	479.47710	InChI=1S/C23H29NO10/c1-2-14-15(6-5-13-4-3-7-24(10-13)8-9-25)16(21(30)31)12-32-22(14)34-23-20(29)19(28)18(27)17(11-26)33-23/h2-7,10,12,14-15,17-20,22-23,25-29H,1,8-9,11H2/b6-5+/t14-,15+,17-,18-,19+,20-,22+,23+/m1/s1	FNYPZWBJPFEVFN-YLCGFITOSA-N	C23H29NO10				pmid	21942812;	;formula	C23H29NO10
chebi:31442				cyanidin 3-O-(6-O-malonyl-beta-D-glucoside)		Cyanidin-3-(6'-malonylglucoside)	2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside	InChI=1S/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30)/p+1/t17-,20-,21+,22-,24-/m1/s1	Cyanidin 3-O-(6'-O-malonylglucoside)	O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O	Cyanidin 3-O-(6-O-malonyl-beta-D-glucoside)	ROQLTZUOXIQBDO-JZWLZXDTSA-O	C24H23O14	535.43100		chebi:22798		beilstein	4914838;	;cas	171828-62-9;	;kegg	C12643;	;formula	C24H23O14
chebi:103065				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		C1CCN(CC1)CCNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5	InChI=1S/C28H36N4O5/c33-18-25-28-23(16-21(36-25)17-26(34)30-10-13-32-11-2-1-3-12-32)22-15-20(4-5-24(22)37-28)31-27(35)14-19-6-8-29-9-7-19/h4-9,15,21,23,25,28,33H,1-3,10-14,16-18H2,(H,30,34)(H,31,35)/t21-,23+,25+,28-/m1/s1	FBZDSUDTYUQYGJ-IBFWWDTPSA-N	508.610	C28H36N4O5				lincs	LSM-14411;	;formula	C28H36N4O5
chebi:28636		chebi:19729	chebi:1232		3-methyl-6-methoxy-2-octaprenyl-1,4-benzoquinone		2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone	COC1=CC(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O	2-methyl-5-methoxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione	InChI=1S/C48H72O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+	C48H72O3	697.08348	FLYBTLROCQBHMR-KFSSTAEESA-N		chebi:35795		kegg	C05814;	;formula	C48H72O3
chebi:132468				bacteriohopanetetrol		C1[C@]2(C(C(CC1)(C)C)CC[C@@]3(C2CCC4[C@]3(CCC5[C@@]4(CC[C@@H]5C(C)CC[C@H]([C@@H](O)[C@H](CO)O)O)C)C)C)C	JMKBTQYGOKJMBJ-SJCKWOAVSA-N	546.465	InChI=1S/C35H62O4/c1-22(9-10-25(37)30(39)26(38)21-36)23-13-18-32(4)24(23)14-19-34(6)28(32)11-12-29-33(5)17-8-16-31(2,3)27(33)15-20-35(29,34)7/h22-30,36-39H,8-21H2,1-7H3/t22?,23-,24?,25-,26+,27?,28?,29?,30-,32+,33+,34-,35-/m1/s1	C35H62O4				pmid	24888970;	;formula	C35H62O4
chebi:37434				ribonolactone		ribonolactones		chebi:22302		formula	
chebi:53145				5'-amino-5'-deoxyuridine-2-phosphate		InChI=1S/C9H14N3O8P/c10-3-4-6(14)7(20-21(16,17)18)8(19-4)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3,10H2,(H,11,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1	NC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)n1ccc(=O)[nH]c1=O	C9H14N3O8P	LJCSWNBDMPUOLO-XVFCMESISA-N	5'-amino-5'-deoxyuridine 2'-(dihydrogen phosphate)	323.19650				beilstein	5998809;	;formula	C9H14N3O8P
chebi:75203				2'-lauroylcardiolipin(2-)		661.50380	C24H39O17P2R3	CCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	1'-[1,2-diacyl-sn-glycero-3-phospho],3'-[1-acyl,2-dodecanoyl-sn-glycero-3-phospho]-glycerol		chebi:62237		formula	C24H39O17P2R3
chebi:67457				ajubractin A		CCC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1	C29H42O9	InChI=1S/C29H42O9/c1-7-16(2)25(32)37-22-9-8-21-27(6,23-13-20-10-11-33-26(20)38-23)17(3)12-24(36-19(5)31)28(21,14-34-18(4)30)29(22)15-35-29/h10-11,16-17,20-24,26H,7-9,12-15H2,1-6H3/t16?,17-,20-,21-,22+,23+,24+,26+,27+,28+,29-/m1/s1	OLCVSVNALLDZGQ-IOTHXJBKSA-N	(1R,2S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylbutanoate	534.63840	3beta-[(2-methyl)butyryloxy]clerodin		chebi:133131	chebi:47622		pmid	21539300;	;formula	C29H42O9;	;reaxys	21534272
chebi:110321				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		C18H26N2O6S	CCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	InChI=1S/C18H26N2O6S/c1-3-6-19-17(22)9-12-8-14-13-7-11(20-27(2,23)24)4-5-15(13)26-18(14)16(10-21)25-12/h4-5,7,12,14,16,18,20-21H,3,6,8-10H2,1-2H3,(H,19,22)/t12-,14+,16+,18-/m1/s1	398.476	XIBRYEMUGCVBEH-BSXOQXRQSA-N		chebi:35358		lincs	LSM-21770;	;formula	C18H26N2O6S
chebi:65228				3-hydroxyphenyl propanoate		CCC(=O)Oc1cccc(O)c1	resorcinol monopropanoate	3-hydroxyphenyl propionate	InChI=1S/C9H10O3/c1-2-9(11)12-8-5-3-4-7(10)6-8/h3-6,10H,2H2,1H3	resorcinol monopropionate	C9H10O3	RXTAZJSIQKRTJQ-UHFFFAOYSA-N	166.17390		chebi:33308		cas	7402-17-7;	;reaxys	2519159;	;formula	C9H10O3
chebi:126248				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		589.702	KUMTZIUPXZKNDA-XMERXJNXSA-N	C29H39N3O8S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO	InChI=1S/C29H39N3O8S/c1-19-16-32(20(2)18-33)29(35)24-6-5-7-25(30-28(34)21-12-14-39-15-13-21)27(24)40-26(19)17-31(3)41(36,37)23-10-8-22(38-4)9-11-23/h5-11,19-21,26,33H,12-18H2,1-4H3,(H,30,34)/t19-,20-,26-/m1/s1		chebi:35358		lincs	LSM-37814;	;formula	C29H39N3O8S
chebi:88049				7-epi-cylindrospermopsin		(-)-Epicyclindrospermopsin	LHJPHMKIGRLKDR-YUQKHPEDSA-N	7-epicylindrospermopsin	[C@@]12(C[C@@H]([C@@H]([C@@]3(N1C(N[C@](C2)([C@@H](C4=CC(NC(N4)=O)=O)O)[H])=NC3)[H])C)OS(O)(=O)=O)[H]	(2aS,3R,4S,5aS,7R)-7-[(S)-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl]-3-methyl-2a,3,4,5,5a,6,7,8-octahydro-2H-1,8,8b-triazaacenaphthylen-4-yl hydrogen sulfate	C15H21N5O7S	InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13+/m1/s1	415.423	epicylindrospermopsin		chebi:25704	chebi:35681		cas	265652-18-4;	;wikipedia	Cylindrospermopsin;	;knapsack	C00027774;	;pmid	20525864	15170307	10757726	11982346	21404419	11535093	11942831;	;formula	C15H21N5O7S
chebi:123314				1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-4-triazolecarboxylic acid ethyl ester		InChI=1S/C15H16N6O4/c1-3-23-10-7-5-9(6-8-10)12-11(15(22)24-4-2)17-20-21(12)14-13(16)18-25-19-14/h5-8H,3-4H2,1-2H3,(H2,16,18)	MWGHVHQXSRFZSB-UHFFFAOYSA-N	344.326	C15H16N6O4	CCOC1=CC=C(C=C1)C2=C(N=NN2C3=NON=C3N)C(=O)OCC				lincs	LSM-34757;	;formula	C15H16N6O4
chebi:93010				4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid		C15H9FN2O3	C1=CC(=CC=C1C2=NOC(=N2)C3=CC=C(C=C3)F)C(=O)O	InChI=1S/C15H9FN2O3/c16-12-7-5-10(6-8-12)14-17-13(18-21-14)9-1-3-11(4-2-9)15(19)20/h1-8H,(H,19,20)	284.243	WCGDWZAYLWCDAO-UHFFFAOYSA-N				lincs	LSM-3281;	;formula	C15H9FN2O3
chebi:118437				N-[(2R,3R,6R)-6-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridinecarboxamide		BVWTUHQTVRXDSV-LMMKCTJWSA-N	InChI=1S/C21H24FN3O4/c22-15-5-3-4-14(10-15)12-24-20(27)11-16-7-8-17(19(13-26)29-16)25-21(28)18-6-1-2-9-23-18/h1-6,9-10,16-17,19,26H,7-8,11-13H2,(H,24,27)(H,25,28)/t16-,17-,19+/m1/s1	C21H24FN3O4	401.432	C1C[C@H]([C@@H](O[C@H]1CC(=O)NCC2=CC(=CC=C2)F)CO)NC(=O)C3=CC=CC=N3				lincs	LSM-29886;	;formula	C21H24FN3O4
chebi:109984				2-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		491.555	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO	InChI=1S/C28H30FN3O4/c1-18-15-32(19(2)17-33)28(35)23-13-21(20-9-5-4-6-10-20)14-30-26(23)36-25(18)16-31(3)27(34)22-11-7-8-12-24(22)29/h4-14,18-19,25,33H,15-17H2,1-3H3/t18-,19+,25-/m1/s1	LKWROLXNVKNHNW-HHJKRLRDSA-N	C28H30FN3O4				lincs	LSM-21411;	;formula	C28H30FN3O4
chebi:15855		chebi:13452	chebi:9810		UDP-6-sulfoquinovose		630.36600	FQANCGQCBCUSMI-JZMIEXBBSA-N	UDP-6-sulfoquinovose	uridine 5'-[3-(6-deoxy-6-sulfo-alpha-D-glucopyranosyl) dihydrogen diphosphate]	uridine 5'-[3-(6-sulfo-alpha-D-quinovopyranosyl) dihydrogen diphosphate]	C15H23N2O19P2S	O[C@@H]1[C@@H](CS(O)(=O)=O)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O	InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1		chebi:38029	chebi:17297		pdbechem	USQ;	;kegg	C11521;	;formula	C15H23N2O19P2S
chebi:88839				Ethyl salicylate		Ethyl hydroxybenzoate	Salicylic ether	Methyl 2-hydroxybenzoate	Ethyl O-hydroxybenzoate	Salicylic ethyl ester	O=C(OCC)C1=C(C=CC=C1)O	Methyl salicylate	Salstan	166.174	O-(Ethoxycarbonyl)phenol	Salotan	C9H10O3	FEMA 2458	InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3	Sal ethyl	Mesotol	Sal ether	2-Hydroxyethylbenzoic acid	GYCKQBWUSACYIF-UHFFFAOYSA-N	Benzoic acid, hydroxy-, ethyl ester	ethyl 2-hydroxybenzoate	Salicylic acid, ethyl ester	2-Hydroxybenzoic acid ethyl ester	Ethyl 2-hydroxybenzoate	Benzoic acid, 2-hydroxy-, ethyl ester	Ethyl salicyclate	Salicyclic acid, ethyl ester		chebi:24676		cas	118-61-6;	;hmdb	HMDB29817;	;pmid	17314143;	;formula	C9H10O3
chebi:115454				4-butyl-3-(phenylmethyl)-1H-1,2,4-triazole-5-thione		InChI=1S/C13H17N3S/c1-2-3-9-16-12(14-15-13(16)17)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,15,17)	C13H17N3S	OCDFGWHAKIHFQG-UHFFFAOYSA-N	247.361	CCCCN1C(=NNC1=S)CC2=CC=CC=C2				lincs	LSM-26911;	;formula	C13H17N3S
chebi:44107				malachite green cation		malachite green(1+)	N-(4-{[4-(dimethylamino)phenyl](phenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium	malachite green	VFCNQNZNPKRXIT-UHFFFAOYSA-N	C23H25N2	CN(C)c1ccc(cc1)C(c1ccccc1)=C1C=CC(C=C1)=[N+](C)C	InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1	329.45800	4-{[4-(dimethylamino)phenyl](phenyl)methylene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium				wikipedia	Malachite_green;	;pdbechem	MGR;	;formula	C23H25N2;	;cas	10309-95-2;	;drugbank	DB03895;	;reaxys	3558618;	;pmid	23323052	23122763	23286983	23203820	23199816	21487207	23978698	23296502	22236952	22526306
chebi:124198				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-1-methyl-4-imidazolesulfonamide		C20H29N5O5S	InChI=1S/C20H29N5O5S/c1-13-9-25(14(2)11-26)20(27)16-7-15(5-6-17(16)30-18(13)8-21-3)23-31(28,29)19-10-24(4)12-22-19/h5-7,10,12-14,18,21,23,26H,8-9,11H2,1-4H3/t13-,14+,18+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CNC)[C@@H](C)CO	GRHNBKJIURRPED-GLJUWKHASA-N	451.542		chebi:35358		lincs	LSM-35640;	;formula	C20H29N5O5S
chebi:96367				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C16H29N5O3	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CNC)N=N2)[C@H](C)CO	DOGJCEWMCMFHOH-NFAWXSAZSA-N	InChI=1S/C16H29N5O3/c1-12-8-21(13(2)10-22)16(23)5-4-6-20-9-14(18-19-20)11-24-15(12)7-17-3/h9,12-13,15,17,22H,4-8,10-11H2,1-3H3/t12-,13-,15+/m1/s1	339.434		chebi:24995		lincs	LSM-7746;	;formula	C16H29N5O3
chebi:80893				Picrasin F		InChI=1S/C22H30O8/c1-10-6-12(27-5)17(24)19(2)11(10)7-13-20(3)16(19)15-18(29-9-28-15)21(4,25)22(20,26)8-14(23)30-13/h6,10-11,13,15-16,18,25-26H,7-9H2,1-5H3/t10-,11+,13-,15+,16-,18-,19+,20-,21-,22+/m1/s1	COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@](C)(O)[C@@H]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@@]34C	422.46880	PTNGNIZYEVURDF-FCESQLEQSA-N	C22H30O8				kegg	C17053;	;formula	C22H30O8
chebi:30636				hexachloromolybdate(3-)		[MoCl6](3-)	hexachloridomolybdate(3-)	InChI=1S/6ClH.Mo/h6*1H;/q;;;;;;+3/p-6	Cl[Mo-3](Cl)(Cl)(Cl)(Cl)Cl	308.65620	NVNZPODWIOXHMJ-UHFFFAOYSA-H	hexachloridomolybdate(III)	Cl6Mo				gmelin	2976;	;molbase	551;	;formula	Cl6Mo
chebi:43722		chebi:43718	chebi:39249		isomyristic acid		228.37092	YYVJAABUJYRQJO-UHFFFAOYSA-N	12-methyltridecanoic acid	i14:0	12-Methyltridecansaeure	C14H28O2	12-Methyltridecancarbonsaeure	CC(C)CCCCCCCCCCC(O)=O	iso-C14:0	aseanostatin P1	12-methyltridecylic acid	C14:0 iso	InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)	iso-14:0		chebi:15904	chebi:39417		pdbechem	LNG;	;formula	228.37092	C14H28O2;	;lipid_maps_instance	LMFA01020007;	;cas	2724-57-4;	;pmid	13208621;	;reaxys	1769697
chebi:42184				3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine		355.24342	3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3H-imidazo[2,1-i]purine	3-[2-DEOXY-RIBOFURANOSYL]-3H-1,3,4,5A,8-PENTAAZA-AS-INDACENE-5'-MONOPHOSPHATE	CACCSKNYAUKFAV-DJLDLDEBSA-N	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])nc2c1nc([H])n1c([H])c([H])nc21	InChI=1S/C12H14N5O6P/c18-7-3-9(23-8(7)4-22-24(19,20)21)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18H,3-4H2,(H2,19,20,21)/t7-,8+,9+/m0/s1	C12H14N5O6P				pdbechem	EDA;	;formula	C12H14N5O6P
chebi:74086				(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA(4-)		KRIFZIRXAAITHR-KWFBMMABSA-J	C45H66N7O17P3S	1102.02900	InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1	(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA	(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-coenzyme A(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] diphosphate}		chebi:77330		formula	C45H66N7O17P3S
chebi:125672				8-(2-aminoethyl)-2-naphthalenol		C1=CC2=C(C=C(C=C2)O)C(=C1)CCN	ZXZAVAINGDXZPV-UHFFFAOYSA-N	C12H13NO	InChI=1S/C12H13NO/c13-7-6-10-3-1-2-9-4-5-11(14)8-12(9)10/h1-5,8,14H,6-7,13H2	187.238				lincs	LSM-37239;	;formula	C12H13NO
chebi:127124				(2R)-2-[(4R,5S)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO	C27H37N3O4S	IERISQUFPFVSDP-IPVFLDMMSA-N	InChI=1S/C27H37N3O4S/c1-20-16-30(21(2)19-31)35(32,33)27-12-11-24(23-9-5-4-6-10-23)14-25(27)34-26(20)18-29(3)17-22-8-7-13-28-15-22/h7-9,11-15,20-21,26,31H,4-6,10,16-19H2,1-3H3/t20-,21-,26-/m1/s1	499.667		chebi:35618		lincs	LSM-38686;	;formula	C27H37N3O4S
chebi:116051				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		RENBNVSQSOQEFF-IECBHUPTSA-N	487.633	InChI=1S/C27H41N3O5/c1-6-25(31)30-15-18(2)24(34-5)16-29(4)27(33)22-13-12-21(14-23(22)35-17-19(30)3)28-26(32)20-10-8-7-9-11-20/h12-14,18-20,24H,6-11,15-17H2,1-5H3,(H,28,32)/t18-,19-,24+/m1/s1	CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@H]1C)C)OC)C	C27H41N3O5		chebi:24995		lincs	LSM-27507;	;formula	C27H41N3O5
chebi:73722				hexadecanedioic acid		InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)	hexadecanedioic acid	OC(=O)CCCCCCCCCCCCCCC(O)=O	286.40700	QQHJDPROMQRDLA-UHFFFAOYSA-N	1,16-Hexadecanedioic acid	Thapsic acid	C16H30O4	1,14-Tetradecanedicarboxylic acid		chebi:28383		kegg	C19615;	;hmdb	HMDB00672;	;formula	C16H30O4;	;lipid_maps_instance	LMFA01170022;	;cas	505-54-4;	;reaxys	1792831;	;pmid	23239314	4703570	4372285;	;metacyc	CPD-10511
chebi:29525				Avermectin A1b		InChI=1S/C48H72O14/c1-25(2)41-28(5)17-18-47(62-41)23-34-20-33(61-47)16-15-27(4)42(59-39-22-37(53-10)44(31(8)57-39)60-38-21-36(52-9)40(49)30(7)56-38)26(3)13-12-14-32-24-55-45-43(54-11)29(6)19-35(46(50)58-34)48(32,45)51/h12-15,17-19,25-26,28,30-31,33-45,49,51H,16,20-24H2,1-11H3/b13-12+,27-15+,32-14+/t26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-,45+,47+,48+/m0/s1	C48H72O14	873.079	Avermectin A1b	MNRHCELBXZARFX-OVBDMLLUSA-N	CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)\\C=C\\C=C3/CO[C@@H]4[C@H](OC)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\\C=C2/C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1O				cas	65195-52-0;	;kegg	C11968;	;formula	C48H72O14
chebi:34196				2,2',3,3',5,5'-Hexachloro-6-biphenylol		2,2',3,3',5,5'-Hexachloro-6-biphenylol	InChI=1S/C12H4Cl6O/c13-4-1-5(10(17)6(14)2-4)9-11(18)7(15)3-8(16)12(9)19/h1-3,19H	DAGZTNVPVSJCJP-UHFFFAOYSA-N	C12H4Cl6O	Oc1c(Cl)cc(Cl)c(Cl)c1-c1cc(Cl)cc(Cl)c1Cl	376.878		chebi:27096		cas	74443-64-4;	;kegg	C14203;	;formula	C12H4Cl6O
chebi:27092				tricarboxylic acid trianion		tricarboxylate	tricarboxylic acid trianions	tricarboxylates		chebi:35753	chebi:38717		
chebi:79912				beta-Chloro-alpha-phenylbenzeneethanamine hydrochloride		Cl.NC(C(Cl)c1ccccc1)c1ccccc1	InChI=1S/C14H14ClN.ClH/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;/h1-10,13-14H,16H2;1H	GVKJUMBEYUTLLX-UHFFFAOYSA-N	2-Chloro-1,2-diphenylethylamine hydrochloride	268.18200	C14H15Cl2N				kegg	C15411;	;formula	C14H15Cl2N
chebi:112858				N-(1-ethyl-7-methyl-3-pyrazolo[3,4-b]quinolinyl)-2-furancarboxamide		C18H16N4O2	CCN1C2=C(C=C3C=CC(=CC3=N2)C)C(=N1)NC(=O)C4=CC=CO4	320.346	InChI=1S/C18H16N4O2/c1-3-22-17-13(10-12-7-6-11(2)9-14(12)19-17)16(21-22)20-18(23)15-5-4-8-24-15/h4-10H,3H2,1-2H3,(H,20,21,23)	OPWCPOLKIVKSBG-UHFFFAOYSA-N				lincs	LSM-24268;	;formula	C18H16N4O2
chebi:70449				platycoside E		1549.60480	C69H112O38	InChI=1S/C69H112O38/c1-25-50(103-57-49(90)51(30(76)18-94-57)104-61-53(91)68(93,23-73)24-98-61)44(85)48(89)58(99-25)105-52-37(78)29(75)17-95-60(52)107-62(92)69-12-11-63(2,3)13-27(69)26-7-8-34-64(4)14-28(74)54(67(21-71,22-72)35(64)9-10-65(34,5)66(26,6)15-36(69)77)106-59-47(88)43(84)40(81)33(102-59)20-97-56-46(87)42(83)39(80)32(101-56)19-96-55-45(86)41(82)38(79)31(16-70)100-55/h7,25,27-61,70-91,93H,8-24H2,1-6H3/t25-,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50-,51-,52+,53-,54-,55+,56+,57-,58-,59-,60-,61-,64+,65+,66+,68+,69+/m0/s1	TZSYJZBVJYXHEK-SNQGWRGYSA-N	[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@]([H])(O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O				pmid	20939516;	;formula	C69H112O38
chebi:80941				epi-Friedelanol		428.73330	InChI=1S/C30H52O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1	beta-Friedelinol	XCDQFROEGGNAER-PFOIMGGJSA-N	C30H52O	C[C@H]1[C@@H](O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C				cas	16844-71-6;	;kegg	C17123;	;formula	C30H52O
chebi:118193				2-[(2S,5S,6S)-5-[[(cyclopentylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(4-fluorophenyl)methyl]acetamide		407.480	YXHXOQQNNYPEQC-GBESFXJTSA-N	InChI=1S/C21H30FN3O4/c22-15-7-5-14(6-8-15)12-23-20(27)11-17-9-10-18(19(13-26)29-17)25-21(28)24-16-3-1-2-4-16/h5-8,16-19,26H,1-4,9-13H2,(H,23,27)(H2,24,25,28)/t17-,18-,19+/m0/s1	C1CCC(C1)NC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCC3=CC=C(C=C3)F	C21H30FN3O4				lincs	LSM-29642;	;formula	C21H30FN3O4
chebi:73988				beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-)		beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-galactopyranose	InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(70(87)65(49-82)96-76)98-75-66(78-61(13)83)73(69(86)64(48-81)95-75)99-77-72(89)71(88)68(85)63(47-80)97-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69+,70+,71+,72-,73-,74-,75-,76-,77+/m1/s1	C77H126N2O22P2	beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-di-trans,octa-cis-undecaprenol	CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O	beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,polycis-undecaprenol(2-)	DTHGKYAZBNWFMJ-RIJYEUHMSA-L	1493.77210				formula	C77H126N2O22P2
chebi:110701				1-[(4S,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C28H39N5O5	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	XWLPDPDFVWQKHJ-RLSLOFABSA-N	525.641	InChI=1S/C28H39N5O5/c1-19-15-33(26(34)17-31(3)4)20(2)18-38-24-13-12-22(30-28(36)29-21-10-8-7-9-11-21)14-23(24)27(35)32(5)16-25(19)37-6/h7-14,19-20,25H,15-18H2,1-6H3,(H2,29,30,36)/t19-,20-,25-/m0/s1		chebi:24995		lincs	LSM-22146;	;formula	C28H39N5O5
chebi:33074				pentalene		C8H6	C1=CC2=CC=CC2=C1	pentalene	InChI=1S/C8H6/c1-3-7-5-2-6-8(7)4-1/h1-6H	GUVXZFRDPCKWEM-UHFFFAOYSA-N	102.13324				beilstein	2036517;	;formula	C8H6
chebi:65524				5-bromo-8-methoxy-1-methyl-beta-carboline		C13H11BrN2O	OVNRKQHNHZRXHF-UHFFFAOYSA-N	291.14300	COc1ccc(Br)c2c3ccnc(C)c3[nH]c12	InChI=1S/C13H11BrN2O/c1-7-12-8(5-6-15-7)11-9(14)3-4-10(17-2)13(11)16-12/h3-6,16H,1-2H3	5-bromo-8-methoxy-1-methyl-9H-beta-carboline		chebi:35618		pmid	19220033;	;formula	C13H11BrN2O
chebi:49385				dodecane-1,12-diamine		Dodecyldiamine	1,12'-Dodecylenediamine	Dodecamethylenediamine	QFTYSVGGYOXFRQ-UHFFFAOYSA-N	InChI=1S/C12H28N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-14H2	1,12'-Dodecamethylenediamine	C12H28N2	dodecane-1,12-diamine	NCCCCCCCCCCCCN	200.36410		chebi:35411		cas	2783-17-7;	;pdbechem	297;	;reaxys	1742765;	;formula	C12H28N2
chebi:116217				5,6-dimethyl-N-[2-methyl-2-(4-morpholinyl)propyl]-4-thieno[2,3-d]pyrimidinamine		InChI=1S/C16H24N4OS/c1-11-12(2)22-15-13(11)14(18-10-19-15)17-9-16(3,4)20-5-7-21-8-6-20/h10H,5-9H2,1-4H3,(H,17,18,19)	C16H24N4OS	320.455	CC1=C(SC2=NC=NC(=C12)NCC(C)(C)N3CCOCC3)C	KQXYFFACRYKBSU-UHFFFAOYSA-N				lincs	LSM-27673;	;formula	C16H24N4OS
chebi:132909				5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid		5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-eicosapentaenoic acid	4-{(2S,3S)-3-[(1E,3E,5Z,8Z,10E,12R)-12-hydroxytetradeca-1,3,5,8,10-pentaen-1-yl]oxiran-2-yl}butanoic acid	[C@H]1(CCCC(O)=O)[C@H](/C=C/C=C/C=C\\C\\C=C/C=C/[C@@H](CC)O)O1	C20H28O4	332.435	ZPAJZAMPZXISSE-SIPVSCHGSA-N	InChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/b5-3-,8-6-,9-7+,13-10+,14-11+/t17-,18+,19+/m1/s1	18(R)-hydroxy-5(S),6(S)-EpEPE	(5S,6S)-epoxy-(18R)-hydroxy-(7E,9E,11Z,14Z,16E)-eicosapentaenoic acid	(5S,6S)-epoxy-(18R)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid	5(S),6(S)-epoxy-18(R)-HEPE		chebi:15904	chebi:24654	chebi:26208	chebi:23899	chebi:61498		pmid	21206090;	;formula	C20H28O4
chebi:125268				8-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-8-oxooctanoic acid methyl ester		HMSCJMKJTWCPID-UHFFFAOYSA-N	413.263	InChI=1S/C17H21BrN2O5/c1-23-17(22)7-5-3-2-4-6-16(21)20-19-10-12-8-14-15(9-13(12)18)25-11-24-14/h8-10H,2-7,11H2,1H3,(H,20,21)	C17H21BrN2O5	COC(=O)CCCCCCC(=O)NN=CC1=CC2=C(C=C1Br)OCO2				lincs	LSM-36738;	;formula	C17H21BrN2O5
chebi:116568				6-amino-4-(5-chloro-2-thiophenyl)-5-cyano-2-phenyl-4H-pyran-3-carboxylic acid ethyl ester		CCOC(=O)C1=C(OC(=C(C1C2=CC=C(S2)Cl)C#N)N)C3=CC=CC=C3	InChI=1S/C19H15ClN2O3S/c1-2-24-19(23)16-15(13-8-9-14(20)26-13)12(10-21)18(22)25-17(16)11-6-4-3-5-7-11/h3-9,15H,2,22H2,1H3	C19H15ClN2O3S	386.854	GUPQZTILNQCEQJ-UHFFFAOYSA-N		chebi:36087		lincs	LSM-28023;	;formula	C19H15ClN2O3S
chebi:105138				2-(4-methylphenyl)-N-[4-(4-morpholinyl)phenyl]-4-quinazolinamine		YLPKKQNRKMWICA-UHFFFAOYSA-N	C25H24N4O	396.485	InChI=1S/C25H24N4O/c1-18-6-8-19(9-7-18)24-27-23-5-3-2-4-22(23)25(28-24)26-20-10-12-21(13-11-20)29-14-16-30-17-15-29/h2-13H,14-17H2,1H3,(H,26,27,28)	CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)NC4=CC=C(C=C4)N5CCOCC5				lincs	LSM-16501;	;formula	C25H24N4O
chebi:88958				DG(20:1(11Z)/18:0/0:0)		Diacylglycerol	Diglyceride	Diacylglycerol(20:1/18:0)	Diacylglycerol(20:1n9/18:0)	VFQSEYDKZZYEJH-IYXMMJGVSA-N	Diacylglycerol(20:1w9/18:0)	Diacylglycerol(38:1)	DG(20:1w9/18:0)	DAG(20:1w9/18:0)	651.057	DAG(20:1n9/18:0)	DG(38:1)	DAG(38:1)	C41H78O5	InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h17,19,39,42H,3-16,18,20-38H2,1-2H3/b19-17-/t39-/m0/s1	O(C[C@](CO)(OC(CCCCCCCCCCCCCCCCC)=O)[H])C(CCCCCCCCC/C=C\\CCCCCCCC)=O	1-Eicosenoyl-2-stearoyl-sn-glycerol	DG(20:1/18:0)	DG(20:1n9/18:0)	DAG(20:1/18:0)	(2S)-3-hydroxy-2-(octadecanoyloxy)propyl (11Z)-icos-11-enoate		chebi:18035		hmdb	HMDB07390;	;pmid	20671299;	;formula	C41H78O5
chebi:7427				NAc-FnorLRF-amide		NAc-FnorLRF-amide	C32H46N8O5	CCCCC(NC(=O)C(Cc1ccccc1)NC(C)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(Cc1ccccc1)C(N)=O	N-Acetyl-phenylalanyl-norleucyl-arginyl-phenylalanyl-amide	GPNWSJNNYYTLLQ-UHFFFAOYSA-N	622.759	InChI=1S/C32H46N8O5/c1-3-4-16-24(39-31(45)27(37-21(2)41)20-23-14-9-6-10-15-23)29(43)38-25(17-11-18-36-32(34)35)30(44)40-26(28(33)42)19-22-12-7-5-8-13-22/h5-10,12-15,24-27H,3-4,11,16-20H2,1-2H3,(H2,33,42)(H,37,41)(H,38,43)(H,39,45)(H,40,44)(H4,34,35,36)		chebi:16670		kegg	C11606;	;formula	C32H46N8O5
chebi:60475				1-O-palmitoyl-2-O-[1-(14)C]-linoleoyl-sn-glycero-3-phosphocholine		C42H81NO8P	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/p+1/b16-14-,21-20-/t40-/m1/s1/i42+2	JLPULHDHAOZNQI-WFTBIWLKSA-O	(7R,17Z,20Z)-4-hydroxy-N,N,N-trimethyl-9-oxo-7-[(palmitoyloxy)methyl](9-(14)C)-3,5,8-trioxa-4-phosphahexacosa-17,20-dien-1-aminium 4-oxide	L-alpha-1-palmitoyl-2-linoleyl-[1-(14)C]-phosphatidylcholine	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)O[14C](=O)CCCCCCC\\C=C/C\\C=C/CCCCC	761.06070		chebi:15726		pmid	9294215;	;formula	C42H81NO8P
chebi:17031		chebi:3587	chebi:13959		chelirubine		362.35548	COc1cc2OCOc2c2c[n+](C)c3c4cc5OCOc5cc4ccc3c12	Chelirubine	InChI=1S/C21H16NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-8H,9-10H2,1-2H3/q+1	chelirubine	5-methoxy-13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium	RNSBFHHWMMKJAM-UHFFFAOYSA-N	C21H16NO5				kegg	C06327;	;formula	C21H16NO5;	;cas	18203-11-7;	;pmid	1822177	4092262	12602874	11842172	20117181	21512447	12357384	17367981	16910039	17549765	19183968;	;knapsack	C00001821	C00024636;	;reaxys	4161959
chebi:110592				N-[(4R,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide		InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-11-10-21(28-25(32)19-6-8-20(27)9-7-19)12-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17+,24-/m0/s1	485.549	C26H32FN3O5	SPZGDJFWGCVUSP-SRGWNRLKSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C		chebi:24995		lincs	LSM-22037;	;formula	C26H32FN3O5
chebi:94302				2-(4-ethyl-1-piperazinyl)-N-[4-[2-(4-morpholinyl)-4-oxo-1-benzopyran-8-yl]-1-dibenzothiophenyl]acetamide		582.715	CCN1CCN(CC1)CC(=O)NC2=C3C4=CC=CC=C4SC3=C(C=C2)C5=CC=CC6=C5OC(=CC6=O)N7CCOCC7	C33H34N4O4S	AATCBLYHOUOCTO-UHFFFAOYSA-N	InChI=1S/C33H34N4O4S/c1-2-35-12-14-36(15-13-35)21-29(39)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)42-33)22-7-5-8-24-27(38)20-30(41-32(22)24)37-16-18-40-19-17-37/h3-11,20H,2,12-19,21H2,1H3,(H,34,39)				lincs	LSM-4935;	;formula	C33H34N4O4S
chebi:75172				formestane		formestane	CGP 32349	formestano	C19H26O3	InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1	4-hydroxyandrostenedione	4-hydroxyandrost-4-ene-3,17-dione	Lentaron	CGP-32349	OSVMTWJCGUFAOD-KZQROQTASA-N	302.40790	4-OHAD	formestanum	[H][C@@]12CCC3=C(O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]	4-hydroxy-4-androstene-3,17-dione	4-hydroxy-Delta(4)-androstenedione	4-OH-A		chebi:47909	chebi:33823	chebi:19168		wikipedia	Formestane;	;kegg	D07260;	;formula	C19H26O3;	;cas	566-48-3;	;drugbank	DB08905;	;reaxys	4198373;	;pmid	6665821	22354842	1419285	1637664	17207827	23339113
chebi:31004				melissate		C30H59O2	n-triacontanoate	VHOCUJPBKOZGJD-UHFFFAOYSA-M	451.78826	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O	CH3-[CH2]28-COO(-)	triacontanoate	InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)/p-1	triacontoate	Triacontanoat		chebi:58954	chebi:58950	chebi:78131		gmelin	383247;	;formula	C30H59O2
chebi:64493				sarcinapterin		ZZZXRXDSTUEPEK-VBKPQRTLSA-N	InChI=1S/C35H48N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14,18-22,27-29,34,37,43-44,49-51H,7-13H2,1-2H3,(H,39,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H3,36,38,41,42,53)/t14-,18+,19+,20-,21+,22-,27+,28-,29-,34+/m1/s1	C35H48N7O19P	901.76490	(2S)-2-{[(2S)-2-{[{[(2R,3S,4R,5S)-5-{[(2R,3S,4S)-5-(4-{[(1R)-1-(2-amino-7-methyl-4-oxo-4,8-dihydropteridin-6-yl)ethyl]amino}phenyl)-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-4-carboxybutanoyl]amino}pentanedioic acid	C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)c1nc2c(nc(N)nc2=O)[nH]c1C				cas	89157-12-0;	;pmid	6698019;	;formula	C35H48N7O19P
chebi:120941				N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C22H16N2O5/c1-26-16-6-2-13(3-7-16)22-24-17-11-15(5-9-18(17)29-22)23-21(25)14-4-8-19-20(10-14)28-12-27-19/h2-11H,12H2,1H3,(H,23,25)	C22H16N2O5	388.374	COC1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5	GZZGHLIGTODRRW-UHFFFAOYSA-N				lincs	LSM-32384;	;formula	C22H16N2O5
chebi:113654				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		594.701	InChI=1S/C35H38N4O5/c1-24-20-39(25(2)23-40)35(42)31-19-28(37-34(41)27-15-17-36-18-16-27)11-14-32(31)44-33(24)22-38(3)21-26-9-12-30(13-10-26)43-29-7-5-4-6-8-29/h4-19,24-25,33,40H,20-23H2,1-3H3,(H,37,41)/t24-,25+,33-/m0/s1	NYKHOXZKFLRULB-DVIHYUSWSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	C35H38N4O5		chebi:35618		lincs	LSM-25086;	;formula	C35H38N4O5
chebi:28660		chebi:18475	chebi:127		(-)-alpha-pinene		136.23404	(-)-alpha-Pinene	(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene	(1S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene	InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1	(1S,5S)-alpha-pinene	GRWFGVWFFZKLTI-IUCAKERBSA-N	(1S,5S)-pin-2-ene	CC1=CC[C@H]2C[C@@H]1C2(C)C	(-)-alpha-pinene	C10H16	(1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene		chebi:36740		cas	7785-26-4;	;kegg	C06308;	;formula	C10H16
chebi:83453		chebi:9545		thifensulfuron-methyl		thiameturon-methyl	387.394	C12H13N5O6S2	Thifensulfuron methyl	S1C=CC(=C1C(OC)=O)S(NC(=O)NC=2N=C(N=C(N2)OC)C)(=O)=O	InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)	methyl 3-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]sulfamoyl}thiophene-2-carboxylate	AHTPATJNIAFOLR-UHFFFAOYSA-N	methyl 3-(4-methoxy-6-methyl-1,3,5-triazin-2-ylcarbamoylsulfamoyl)thiophene-2-carboxylate		chebi:76983	chebi:25248		agr	IND603406569	IND21806724	IND20613838	IND93001444	IND20379846	IND21240738;	;kegg	C10957;	;formula	C12H13N5O6S2	387.394;	;pesticides	derivatives/thifensulfuron-methyl;	;cas	79277-27-3;	;pmid	17071910	23598033	23276408	23374295	25773196;	;reaxys	7448062
chebi:85973				edoxaban		DU-176	edoxaban	548.05800	InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1	HGVDHZBSSITLCT-JLJPHGGASA-N	N(1)-(5-chloropyridin-2-yl)-N(2)-{(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl}ethanediamide	C24H30ClN7O4S	CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1		chebi:29347		wikipedia	Edoxaban;	;kegg	D09710;	;formula	C24H30ClN7O4S;	;cas	480449-70-5;	;pmid	24973057	25732432	25566930	25769361	25809373	25687352	26019695	25969414	25416564	25596250	25855704	25653574	25769357	25965706	25403645	25971288	25791908	25925842	24911450	25311731	25669624	25966665	25419685	26011596;	;reaxys	11407476
chebi:6338				L787257		CS(=O)(=O)c1ccc(cc1)-c1cc(Cl)cnc1-c1cccnc1	344.817	CUVUXNULRBGYON-UHFFFAOYSA-N	C17H13ClN2O2S	InChI=1S/C17H13ClN2O2S/c1-23(21,22)15-6-4-12(5-7-15)16-9-14(18)11-20-17(16)13-3-2-8-19-10-13/h2-11H,1H3	L787257				kegg	C11719;	;formula	C17H13ClN2O2S
chebi:115627				2-[[7-(3-chlorobut-2-enyl)-3-methyl-2,6-dioxo-8-purinyl]thio]butanoic acid ethyl ester		InChI=1S/C16H21ClN4O4S/c1-5-10(14(23)25-6-2)26-16-18-12-11(21(16)8-7-9(3)17)13(22)19-15(24)20(12)4/h7,10H,5-6,8H2,1-4H3,(H,19,22,24)	WCEQHYBVVNNHCD-UHFFFAOYSA-N	C16H21ClN4O4S	400.882	CCC(C(=O)OCC)SC1=NC2=C(N1CC=C(C)Cl)C(=O)NC(=O)N2C				lincs	LSM-27084;	;formula	C16H21ClN4O4S
chebi:90436				phosphatidylserine(18:0/22:4)		840.1177	[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*	PS(18:0/22:4)	C46H82NO10P		chebi:11750		formula	C46H82NO10P
chebi:30985				4,4'-bipyridine		InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H	4,4'-bipyridine	4-(4-pyridyl)pyridine	4,4'-dipyridyl	4,4'-dipyridine	4,4'-bpy	4,4'-bipyridyl	c1cc(ccn1)-c1ccncc1	MWVTWFVJZLCBMC-UHFFFAOYSA-N	C10H8N2	gamma,gamma'-bipyridyl	gamma,gamma'-dipyridyl	156.18400	4,4-Bipyridin		chebi:35545		wikipedia	4\,4%27-Bipyridine;	;beilstein	113176;	;formula	C10H8N2;	;gmelin	3759;	;cas	553-26-4;	;pmid	24446585	24022647	24358992;	;reaxys	113176
chebi:6586				Luvangetin		InChI=1S/C15H14O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-8H,1-3H3	XYPWCJWXFYYGPA-UHFFFAOYSA-N	10-Methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one	258.270	Luvangetin	COc1c2OC(C)(C)C=Cc2cc2ccc(=O)oc12	C15H14O4				cas	483-92-1;	;kegg	C09273;	;knapsack	C00002481;	;formula	C15H14O4
chebi:114248				pentaglycine		glycylglycylglycylglycylglycine	N-(N-(N-(N-Glycylglycyl)glycyl)glycyl)glycine	InChI=1S/C10H17N5O6/c11-1-6(16)12-2-7(17)13-3-8(18)14-4-9(19)15-5-10(20)21/h1-5,11H2,(H,12,16)(H,13,17)(H,14,18)(H,15,19)(H,20,21)	NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(O)=O	Gly-Gly-Gly-Gly-Gly	C10H17N5O6	MXHCPCSDRGLRER-UHFFFAOYSA-N	303.27190		chebi:48545		cas	7093-67-6;	;beilstein	1716946;	;pmid	2473994;	;formula	C10H17N5O6
chebi:89355				PG(18:1(9Z)/22:4(7Z,10Z,13Z,16Z))		1-(9Z-Octadecenoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-glycerol)	PG(40:5)	C46H81O10P	825.105	Phosphatidylglycerol(18:1/22:4)	InChI=1S/C46H81O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,26,28,43-44,47-48H,3-10,12,14-16,20,24-25,27,29-42H2,1-2H3,(H,51,52)/b13-11-,19-17-,22-21-,23-18-,28-26-/t43-,44+/m0/s1	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	GPG(18:1n9/22:4n6)	PG(18:1w9/22:4w6)	PG(18:1n9/22:4n6)	GPG(40:5)	Phosphatidylglycerol(40:5)	Phosphatidylglycerol(18:1n9/22:4n6)	Phosphatidylglycerol(18:1w9/22:4w6)	GPG(18:1/22:4)	1-Oleoyl-2-adrenoyl-sn-glycero-3-phosphoglycerol	YOHOWLRHMIRGCZ-ZIOANPSSSA-N	PG(18:1/22:4)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid	GPG(18:1w9/22:4w6)		chebi:17517		hmdb	HMDB10641;	;pmid	20671299;	;formula	C46H81O10P
chebi:27561		chebi:24001	chebi:4900		oxirane		1,2-Epoxyaethan	IAYPIBMASNFSPL-UHFFFAOYSA-N	Oxane	Oxidoethane	C1CO1	InChI=1S/C2H4O/c1-2-3-1/h1-2H2	Dimethylene oxide	Aethylenoxid	oxirane	Anproline	epoxyethane	Oxacyclopropane	C2H4O	1,2-epoxyethane	44.05256	ethene oxide	ETO	Dihydrooxirene	oxyde d'ethylene	Amprolene	Oxyfume	Ethylene oxide	Anprolene				wikipedia	Oxirane;	;cas	75-21-8;	;kegg	C06548	D03474;	;hmdb	HMDB31305;	;formula	C2H4O;	;gmelin	676;	;um-bbd_compid	c0527;	;beilstein	102378;	;reaxys	102378;	;pmid	25005741	11437638	24882394	24313866	3932500
chebi:130185				1-[(1R)-1'-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		CC(=O)N1CC2(CCN(CC2)S(=O)(=O)C3=CC=CC=C3)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC	483.582	RUACUVRYDBSGID-QFIPXVFZSA-N	C25H29N3O5S	InChI=1S/C25H29N3O5S/c1-17(30)28-16-25(10-12-27(13-11-25)34(31,32)19-6-4-3-5-7-19)23-20-9-8-18(33-2)14-21(20)26-24(23)22(28)15-29/h3-9,14,22,26,29H,10-13,15-16H2,1-2H3/t22-/m0/s1				lincs	LSM-41734;	;formula	C25H29N3O5S
chebi:64681				phenol O-(beta-D-glucuronide)		O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccccc1	270.23540	phenyl beta-D-glucopyranosiduronic acid	WVHAUDNUGBNUDZ-GOVZDWNOSA-N	phenyl beta-D-glucosiduronic acid	InChI=1S/C12H14O7/c13-7-8(14)10(11(16)17)19-12(9(7)15)18-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7-,8-,9+,10-,12+/m0/s1	C12H14O7	Phenyl beta-D-glucopyranosiduronic acid	phenyl beta-glucuronide	phenyl glucuronide	phenyl beta-D-glucuronide		chebi:15341		cas	17685-05-1;	;pmid	18420782	6880243	3875188	20020864	212246	3770959;	;formula	C12H14O7;	;reaxys	89117
chebi:27552		chebi:1733	chebi:20258		4'-methoxy-5,7-dihydroxyflavanone		naringenin 4'-methyl ether	(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one	4'-Methylnaringenin	COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1	InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1	286.27940	C16H14O5	HMUJXQRRKBLVOO-AWEZNQCLSA-N	Isosakuranetin	(S)-2,3-dihydro-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one		chebi:38749	chebi:38738		wikipedia	Isosakuranetin;	;kegg	C05334;	;formula	C16H14O5;	;lipid_maps_instance	LMPK12140355;	;cas	480-43-3;	;pmid	17401997	21864313	17880032	21384439;	;knapsack	C00000973;	;reaxys	91627
chebi:109385				1-(3-fluorophenyl)-3-(2-pyridinylmethyl)thiourea		C1=CC=NC(=C1)CNC(=S)NC2=CC(=CC=C2)F	QWPQRTRZXNQTBN-UHFFFAOYSA-N	261.319	InChI=1S/C13H12FN3S/c14-10-4-3-6-11(8-10)17-13(18)16-9-12-5-1-2-7-15-12/h1-8H,9H2,(H2,16,17,18)	C13H12FN3S				lincs	LSM-20783;	;formula	C13H12FN3S
chebi:75573				2-oleoyl-3-arachidonoyl-sn-glycerol		YOXLBXCEDZBDAK-RQOUDQJUSA-N	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](CO)COC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,39,42H,3-10,12,14-16,20,24-26,28,30-38H2,1-2H3/b13-11-,19-17-,21-18-,23-22-,29-27-/t39-/m1/s1	642.99150	sn-2-oleoyl-3-arachidonoyl diglyceride	DG (0:0/18:1(n-9)/20:4(n-6))	2-(9Z)-octadecenoyl-3-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycerol	(2R)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	C41H70O5		chebi:75524	chebi:75611		formula	C41H70O5
chebi:28086		chebi:5524	chebi:24425		gossypetin 8-rhamnoside		C[C@@H]1O[C@@H](Oc2c(O)cc(O)c3c2oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@H](O)[C@H]1O	Gossypetin 8-rhamnoside	464.37630	InChI=1S/C21H20O12/c1-6-13(26)15(28)17(30)21(31-6)33-19-11(25)5-10(24)12-14(27)16(29)18(32-20(12)19)7-2-3-8(22)9(23)4-7/h2-6,13,15,17,21-26,28-30H,1H3/t6-,13-,15+,17+,21-/m0/s1	C21H20O12	LXSRQKADIMPZPQ-QBURSZLVSA-N	2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-chromen-8-yl 6-deoxy-alpha-L-mannopyranoside		chebi:52267	chebi:27848		cas	94516-28-6;	;kegg	C10050;	;knapsack	C00001046;	;formula	C21H20O12;	;lipid_maps_instance	LMPK12113194
chebi:51104				Fluo-5F		OC(=O)CN(CC(O)=O)c1ccc(F)cc1OCCOc1cc(ccc1N(CC(O)=O)CC(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12	{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-fluorophenyl](carboxymethyl)amino}acetic acid	PITMCSLKSXHPOA-UHFFFAOYSA-N	C35H27F3N2O13	InChI=1S/C35H27F3N2O13/c36-18-2-4-24(40(15-33(47)48)16-34(49)50)30(8-18)52-6-5-51-29-7-17(1-3-23(29)39(13-31(43)44)14-32(45)46)35-19-9-21(37)25(41)11-27(19)53-28-12-26(42)22(38)10-20(28)35/h1-4,7-12,41H,5-6,13-16H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)	740.58977				formula	C35H27F3N2O13
chebi:69487				Smardaesidin A, (rel)-		[H][C@]12[C@H](CO)[C@@]1(C)CC[C@@]1(O)[C@]22OC(=O)[C@@]11CCCC(C)(C)[C@]1([H])C(=O)[C@@H]2O	GKARPIJLSMMCSR-ZSPSABHSSA-N	rel-7beta,9alpha,16-trihydroxy-8beta,20-epoxy-14alpha,15beta-cycloisopimara-6,20-dione	C20H28O6	364.43270	InChI=1S/C20H28O6/c1-16(2)5-4-6-18-13(16)11(22)14(23)20(26-15(18)24)12-10(9-21)17(12,3)7-8-19(18,20)25/h10,12-14,21,23,25H,4-9H2,1-3H3/t10-,12-,13-,14-,17+,18-,19-,20-/m0/s1		chebi:37581		pmid	21999655;	;formula	C20H28O6
chebi:2364				abrusoside A		CJHYXUPCGHKJOO-AYOTXDKCSA-N	(22S,24Z)-3beta-(beta-D-glucopyranosyloxy)-26-oxo-22,26-epoxy-9beta,19-cyclolanost-24-en-28-oic acid	C36H54O10	646.80796	InChI=1S/C36H54O10/c1-18-6-7-21(44-29(18)41)19(2)20-10-12-33(4)23-8-9-24-34(5,31(42)43)25(46-30-28(40)27(39)26(38)22(16-37)45-30)11-13-35(24)17-36(23,35)15-14-32(20,33)3/h6,19-28,30,37-40H,7-17H2,1-5H3,(H,42,43)/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,30-,32+,33-,34-,35+,36-/m0/s1	Abrusoside A	[H][C@]1(CC=C(C)C(=O)O1)[C@@H](C)[C@@]1([H])CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@@](C)([C@H](CC[C@@]44C[C@@]34CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O		chebi:26766		kegg	C08920;	;formula	C36H54O10;	;lipid_maps_instance	LMST01100009;	;cas	124962-06-7;	;reaxys	6993850;	;knapsack	C00003496;	;pmid	2691636	10905867
chebi:117731				4-(dimethylamino)-N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		LTGDTYHJVMKPBL-FAWUNYRSSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C	InChI=1S/C29H50N4O5/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-28(35)12-10-15-31(4)5)13-14-26(25)38-23(3)11-8-9-16-37-27(21)19-32(6)7/h13-14,17,21-23,27,34H,8-12,15-16,18-20H2,1-7H3,(H,30,35)/t21-,22-,23-,27-/m0/s1	C29H50N4O5	534.732		chebi:24995		lincs	LSM-29180;	;formula	C29H50N4O5
chebi:58071				mono(2-ethylhexyl) phthalate(1-)		C16H21O4	DJDSLBVSSOQSLW-UHFFFAOYSA-M	InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/p-1	277.33550	CCCCC(CC)COC(=O)c1ccccc1C([O-])=O	2-{[(2-ethylhexyl)oxy]carbonyl}benzoate	mono(2-ethylhexyl) phthalate anion		chebi:22718		formula	C16H21O4
chebi:95562				N-[[(2S,3S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyrazinecarboxamide		480.560	GDMNEEJFLGDCSP-NJNPRVFISA-N	InChI=1S/C25H32N6O4/c1-17-14-31(18(2)16-32)24(33)20-11-19(7-6-10-29(3)4)12-28-23(20)35-22(17)15-30(5)25(34)21-13-26-8-9-27-21/h8-9,11-13,17-18,22,32H,10,14-16H2,1-5H3/t17-,18+,22+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)C(=O)C3=NC=CN=C3)[C@H](C)CO	C25H32N6O4		chebi:37622		lincs	LSM-6941;	;formula	C25H32N6O4
chebi:122573				1-(2-methoxyphenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C	470.562	InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-21-11-10-18(12-19(21)24(30)29(3)14-23(16)33-5)27-25(31)28-20-8-6-7-9-22(20)32-4/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17+,23-/m0/s1	DUFFUDYVDPDMOF-MFEFFIJZSA-N	C25H34N4O5		chebi:24995		lincs	LSM-34016;	;formula	C25H34N4O5
chebi:86811				lignin cw compound-289		InChI=1S/C40H48O14/c1-12-31(49-21(4)41)26-15-29(38(52-24(7)44)34(17-26)46-9)30-16-27(32(13-2)50-22(5)42)18-35(47-10)39(30)54-37-20-28(33(14-3)51-23(6)43)19-36(48-11)40(37)53-25(8)45/h15-20,31-33H,12-14H2,1-11H3	WCRSQUSQZSFBPD-UHFFFAOYSA-N	C40H48O14	752.304406216	CCC(C1=CC(C=2C=C(C=C(C2OC3=CC(=CC(=C3OC(C)=O)OC)C(CC)OC(C)=O)OC)C(CC)OC(C)=O)=C(C(=C1)OC)OC(C)=O)OC(C)=O				formula	C40H48O14
chebi:75840				2-keto-3-deoxy-L-galactonic acid		3-deoxy-L-threo-hex-2-ulosonic acid	OC[C@H](O)[C@@H](O)CC(=O)C(O)=O	WPAMZTWLKIDIOP-UCORVYFPSA-N	C6H10O6	InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m0/s1	178.14000	2-dehydro-3-deoxy-L-galactonic acid	L-threo-3-deoxyhexulosonic acid		chebi:33752	chebi:24963		metacyc	CPD-12349;	;pmid	17609199;	;formula	C6H10O6;	;reaxys	7368614
chebi:95935				N-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide		C27H33FN2O5S	InChI=1S/C27H33FN2O5S/c1-18-15-30(19(2)17-31)36(33,34)26-13-10-22(20-6-4-5-7-20)14-24(26)35-25(18)16-29(3)27(32)21-8-11-23(28)12-9-21/h6,8-14,18-19,25,31H,4-5,7,15-17H2,1-3H3/t18-,19-,25+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	KAJKYFHMOFZFFV-XHNVNVPESA-N	516.627				lincs	LSM-7314;	;formula	C27H33FN2O5S
chebi:7491				Neburon		C12H16Cl2N2O	CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1	Kloben	Neburon	InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)	275.175	CCGPUGMWYLICGL-UHFFFAOYSA-N				cas	555-37-3;	;kegg	C11188;	;formula	C12H16Cl2N2O
chebi:110925				(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CNC	InChI=1S/C24H41N3O4/c1-17-15-27(18(2)16-28)24(29)21-13-20(26(5)6)10-11-22(21)31-19(3)9-7-8-12-30-23(17)14-25-4/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18+,19+,23-/m0/s1	435.601	AHFPIWRBAUHSCU-LVBDUCALSA-N	C24H41N3O4		chebi:24995		lincs	LSM-22369;	;formula	C24H41N3O4
chebi:6566				lunarine		437.53146	[H][C@@]12CC(=O)CC[C@@]11\\C=C\\C(=O)NCCCCNCCCNC(=O)\\C=C\\c3ccc(O2)c1c3	C25H31N3O4	Lunarine	YIWJEBPTHXRHQF-LLMLIWGDSA-N	lunarine	InChI=1S/C25H31N3O4/c29-19-8-10-25-11-9-24(31)27-14-2-1-12-26-13-3-15-28-23(30)7-5-18-4-6-21(20(25)16-18)32-22(25)17-19/h4-7,9,11,16,22,26H,1-3,8,10,12-15,17H2,(H,27,31)(H,28,30)/b7-5+,11-9+/t22-,25+/m1/s1				cas	24185-51-1;	;beilstein	62985;	;kegg	C10603;	;knapsack	C00002348;	;formula	C25H31N3O4
chebi:16583		chebi:4479	chebi:14134		butane-2,3-dione		2,3-Diketobutane	QSJXEFYPDANLFS-UHFFFAOYSA-N	Dimethylglyoxal	Biacetyl	C4H6O2	2,3-Butanedione	Diacetyl	2,3-Dioxobutane	InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3	2,3-butandione	CC(=O)C(C)=O	86.08924	diacetyl	2,3-Butadione	Dimethyl glyoxal	butane-2,3-dione		chebi:51869		beilstein	605398;	;kegg	C00741;	;hmdb	HMDB03407;	;formula	C4H6O2;	;cas	431-03-8;	;reaxys	605398;	;pmid	24614328	15654607
chebi:100422				N-[(5R,6R,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3F	471.565	InChI=1S/C26H34FN3O4/c1-17-13-30(14-20-8-6-7-9-23(20)27)18(2)16-34-24-12-21(28-19(3)31)10-11-22(24)26(32)29(4)15-25(17)33-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)/t17-,18-,25+/m1/s1	BEBQDKOSRNKXPA-GAKIBJFNSA-N	C26H34FN3O4		chebi:24995		lincs	LSM-11797;	;formula	C26H34FN3O4
chebi:289				(N-Acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-(beta-N-acetyl-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl-R		CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	(N-Acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-(beta-N-acetyl-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl-R	C34H57N2O26R	909.816				kegg	C04940;	;formula	C34H57N2O26R
chebi:70138				Agminoside A		C85H132O48	1921.92880	[H][C@@]1(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1O[C@@]1([H])[C@@H](O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)O[C@]1([H])[C@@H](COC(C)=O)O[C@@H](O[C@]2([H])[C@@H](CO)O[C@@H](O[C@H](CCC)CCCCCCCCCCCCCCCCOC[C@@H](OC(C)=O)C(O)=O)[C@]([H])(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O	InChI=1S/C85H132O48/c1-15-30-53(31-28-26-24-22-20-18-16-17-19-21-23-25-27-29-32-108-34-60(79(106)107)114-45(7)92)122-81-72(132-84-76(120-51(13)98)73(117-48(10)95)68(115-46(8)93)57(126-84)37-111-42(4)89)66(105)67(54(33-86)123-81)129-83-77(121-52(14)99)75(119-50(12)97)70(59(128-83)39-113-44(6)91)130-85-78(74(118-49(11)96)69(116-47(9)94)58(127-85)38-112-43(5)90)133-82-71(64(103)62(101)56(125-82)36-110-41(3)88)131-80-65(104)63(102)61(100)55(124-80)35-109-40(2)87/h53-78,80-86,100-105H,15-39H2,1-14H3,(H,106,107)/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65-,66+,67-,68-,69-,70-,71-,72-,73+,74+,75+,76-,77-,78-,80+,81-,82+,83+,84+,85+/m1/s1	FPNUFLLDEBJXMU-YMZMBXSLSA-N				pmid	21087018;	;formula	C85H132O48
chebi:99173				LSM-10552		RFSXMDVZFWHRJB-RSOWOKRSSA-N	InChI=1S/C29H41N3O4/c1-19(2)22(5)30-29(35)31(6)16-27-20(3)15-32(21(4)17-33)28(34)26-14-10-9-13-25(26)24-12-8-7-11-23(24)18-36-27/h7-14,19-22,27,33H,15-18H2,1-6H3,(H,30,35)/t20-,21+,22-,27-/m1/s1	C29H41N3O4	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@H](C)C(C)C)[C@@H](C)CO	495.655				lincs	LSM-10552;	;formula	C29H41N3O4
chebi:340824				methyl dihydrogen phosphate		O-Methyl phosphate	Dihydrogen methyl phosphate	CH5O4P	MMP	methyl phosphate	Phosphoric acid monomethyl ester	monomethyl phosphate	Monomethyl dihydrogen phosphate	COP(O)(O)=O	CAAULPUQFIIOTL-UHFFFAOYSA-N	112.02180	methyl dihydrogen phosphate	InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)				cas	812-00-0;	;beilstein	1701224;	;gmelin	184725;	;formula	CH5O4P;	;pmid	7584140
chebi:15934		chebi:11929	chebi:20283	chebi:1761	chebi:52403	chebi:57573		5-amino-6-(D-ribitylamino)uracil		5-amino-6-ribitylamino-2,4-(1H,3H)pyrimidinedione	6-(1-D-Ribitylamino)-5-aminouracil	6-(1-D-Ribitylamino)-5-amino-2,4-dihydroxypyrimidine	5-Amino-6-(1-D-ribitylamino)uracil	XKQZIXVJVUPORE-RPDRRWSUSA-N	5-amino-2,6-dioxo-4-ribitylaminopyrimidine	276.24650	Nc1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O	4-(1-D-Ribitylamino)-5-amino-2,6-dihydroxypyrimidine	5-amino-6-(D-ribitylamino)uracil	1-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-1-deoxy-D-ribitol	InChI=1S/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)/t3-,4+,6-/m0/s1	5-Amino-6-ribitylaminouracil	5-A-RU	C9H16N4O6	5-arpd				cas	17014-74-3;	;kegg	C04732;	;formula	276.24650	C9H16N4O6;	;beilstein	33063;	;metacyc	AMINO-RIBOSYLAMINO-1H-3H-PYR-DIONE;	;pmid	11237620	24695216	9211334	15723519	23072415;	;reaxys	33063
chebi:2812				Ardisianone		406.556	CCCCCCCCCCCCCC(CC1=CC(=O)C=C(OC)C1=O)OC(C)=O	InChI=1S/C24H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29-19(2)25)17-20-16-21(26)18-23(28-3)24(20)27/h16,18,22H,4-15,17H2,1-3H3	C24H38O5	CVZNKLNAHBTINT-UHFFFAOYSA-N	Ardisianone		chebi:33308		cas	66398-68-3;	;kegg	C10298;	;knapsack	C00002793;	;formula	C24H38O5
chebi:28293		chebi:6150	chebi:21185		(S)-1-aminopropan-2-yl phosphate		(1S)-2-amino-1-methylethyl dihydrogen phosphate	C3H10NO4P	C[C@@H](CN)OP(O)(O)=O	(2S)-1-aminopropan-2-yl dihydrogen phosphate	L-1-Aminopropan-2-ol O-phosphate	InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m0/s1	YBOLZUJJGUZUDC-VKHMYHEASA-N	155.08960	(S)-1-Aminopropan-2-yl phosphate		chebi:19029		kegg	C04126;	;formula	C3H10NO4P
chebi:100570				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		472.456	InChI=1S/C22H27F3N2O6/c23-22(24,25)11-26-19(29)9-14-8-16-15-7-13(27-21(30)12-3-5-31-6-4-12)1-2-17(15)33-20(16)18(10-28)32-14/h1-2,7,12,14,16,18,20,28H,3-6,8-11H2,(H,26,29)(H,27,30)/t14-,16-,18-,20+/m0/s1	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC(F)(F)F	QSBPACLFOOFXHF-PFSLXQJOSA-N	C22H27F3N2O6				lincs	LSM-11944;	;formula	C22H27F3N2O6
chebi:14158				dihydromonacolin L		dihydromonacolin L	AGNDLYBQPUJADV-VCWNUMGPSA-N	C19H30O3	(4R,6R)-6-{2-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one	InChI=1S/C19H30O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,12-18,20H,3,6-11H2,1-2H3/t12-,13+,14+,15-,16-,17+,18+/m1/s1	dihydromonacolin L lactone	306.43970	(4R,6R)-6-{2-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-4-hydroxytetrahydro-2H-pyran-2-one	[H][C@]12C[C@H](C)CC[C@]1([H])[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H](C)C=C2		chebi:75885		kegg	C15536;	;formula	C19H30O3;	;cas	86827-77-2;	;pmid	12929390;	;knapsack	C00018630;	;reaxys	9429050
chebi:119227				LSM-30676		C32H36ClN3O5S	VJARKWPJXPJMID-QLVXXPONSA-N	610.166	InChI=1S/C32H36ClN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(27-11-7-8-12-28(27)35(31)4)26-10-6-5-9-23(26)20-41-29(21)18-34(3)42(39,40)25-15-13-24(33)14-16-25/h5-16,21-22,29,37H,17-20H2,1-4H3/t21-,22-,29+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:46867		lincs	LSM-30676;	;formula	C32H36ClN3O5S
chebi:53193				phenyl N-(methylsulfonyl)imidoformate		C8H9NO3S	199.22700	InChI=1S/C8H9NO3S/c1-13(10,11)9-7-12-8-5-3-2-4-6-8/h2-7H,1H3/b9-7+	[H]\\C(Oc1ccccc1)=N/S(C)(=O)=O	BNTUIBWFGLKYBD-VQHVLOKHSA-N		chebi:53192		formula	C8H9NO3S
chebi:118850				2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide		InChI=1S/C22H31F3N4O4/c23-22(24,25)15-3-5-16(6-4-15)27-21(32)28-18-8-7-17(33-19(18)14-30)13-20(31)26-9-12-29-10-1-2-11-29/h3-6,17-19,30H,1-2,7-14H2,(H,26,31)(H2,27,28,32)/t17-,18+,19-/m0/s1	C22H31F3N4O4	SLCLMSLRMDGYCU-OTWHNJEPSA-N	C1CCN(C1)CCNC(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	472.502				lincs	LSM-30299;	;formula	C22H31F3N4O4
chebi:20265				lanostane		[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	lanostane	ZQIOPEXWVBIZAV-ZKYCIREVSA-N	C30H54	4,4,14-trimethylcholestane	[5S-[5alpha,8beta,9alpha,10beta,13beta,14alpha,17beta(S*)]]-17-(1,5-dimethylhexyl)hexadecahydro-4,4,10,13,14-pentamethyl-1H-cyclopenta[a]phenanthrene	414.74976	InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-30(8)25-13-14-26-27(4,5)17-10-18-28(26,6)24(25)16-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23-,24+,25-,26+,28-,29-,30+/m1/s1	(5alpha)-4,4,14-trimethylcholestane				cas	474-20-4;	;beilstein	3137145;	;formula	C30H54
chebi:125858				[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(2-fluorophenyl)methanone		CN1[C@@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CC(=CC=C4)F)C(=O)C5=CC=CC=C5F)CO	434.479	GKEXEEJLCYEBRL-NIJXNBFTSA-N	InChI=1S/C26H24F2N2O2/c1-29-23-10-9-17(16-5-4-6-18(27)13-16)14-21(23)25-20(24(29)15-31)11-12-30(25)26(32)19-7-2-3-8-22(19)28/h2-10,13-14,20,24-25,31H,11-12,15H2,1H3/t20-,24-,25-/m1/s1	C26H24F2N2O2				lincs	LSM-37425;	;formula	C26H24F2N2O2
chebi:87499				undecanol		C11H24O	C(CCCCCCC)CCCO	172.308	Hendecanoic alcohol	undecan-1-ol	undecyl alcohol	n-undecyl alcohol	InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3	KJIOQYGWTQBHNH-UHFFFAOYSA-N	n-Hendecylenic alcohol		chebi:15734	chebi:24026		wikipedia	Undecanol;	;cas	112-42-5;	;reaxys	1698334;	;formula	C11H24O
chebi:93761				N-ethyl-N'-[4-[4-[4-[4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]but-2-enylamino]butylamino]butylamino]butyl]butane-1,4-diamine		InChI=1S/C40H90N10/c1-3-41-23-5-7-25-43-27-9-11-29-45-31-13-15-33-47-35-17-19-37-49-39-21-22-40-50-38-20-18-36-48-34-16-14-32-46-30-12-10-28-44-26-8-6-24-42-4-2/h21-22,41-50H,3-20,23-40H2,1-2H3	711.211	C40H90N10	BDTMNIXVRYGYPA-UHFFFAOYSA-N	CCNCCCCNCCCCNCCCCNCCCCNCC=CCNCCCCNCCCCNCCCCNCCCCNCC				lincs	LSM-4267;	;formula	C40H90N10
chebi:82661				diatomaceous earth		kieselguhr	Celite	diatomite	fossil flour	siliceous earth		chebi:30563		cas	61790-53-2;	;wikipedia	Diatomaceous_earth;	;pmid	25024689	24516665	24767070
chebi:121493				3-[5-[(2H-tetrazol-5-ylhydrazinylidene)methyl]-2-furanyl]benzoic acid		C13H10N6O3	C1=CC(=CC(=C1)C(=O)O)C2=CC=C(O2)C=NNC3=NNN=N3	UPZHAFAEPFBISJ-UHFFFAOYSA-N	InChI=1S/C13H10N6O3/c20-12(21)9-3-1-2-8(6-9)11-5-4-10(22-11)7-14-15-13-16-18-19-17-13/h1-7H,(H,20,21)(H2,15,16,17,18,19)	298.257		chebi:22723		lincs	LSM-32936;	;formula	C13H10N6O3
chebi:124786				4-chloro-N-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide		QGNVKOPRWJDOFN-HOOSLVGPSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO	536.085	C26H34ClN3O5S	InChI=1S/C26H34ClN3O5S/c1-17-13-30(18(2)16-31)26(32)22-5-4-6-23(28-36(33,34)21-11-9-20(27)10-12-21)25(22)35-24(17)15-29(3)14-19-7-8-19/h4-6,9-12,17-19,24,28,31H,7-8,13-16H2,1-3H3/t17-,18+,24+/m0/s1		chebi:35358		lincs	LSM-36228;	;formula	C26H34ClN3O5S
chebi:133788				Pyranonigrin G		C18H23NO4	C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(N(C2=O)C)C)=O	LTQQSNMMPLSQLT-BNFZFUHLSA-N	317.380	InChI=1S/C18H23NO4/c1-4-5-6-7-8-9-10-11-13-15(20)16(21)14-17(23-13)12(2)19(3)18(14)22/h8-12,20H,4-7H2,1-3H3/b9-8+,11-10+				formula	C18H23NO4
chebi:106274				N-[[(2R,3S)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-pyridinecarboxamide		InChI=1S/C28H34N4O4/c1-19-16-32(20(2)18-33)28(35)24-14-22(9-8-21-6-4-5-7-21)15-30-26(24)36-25(19)17-31(3)27(34)23-10-12-29-13-11-23/h10-15,19-21,25,33H,4-7,16-18H2,1-3H3/t19-,20-,25-/m0/s1	OOKFQDXWWBGNFU-RLSLOFABSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCC3)O[C@H]1CN(C)C(=O)C4=CC=NC=C4)[C@@H](C)CO	490.595	C28H34N4O4		chebi:25529		lincs	LSM-17635;	;formula	C28H34N4O4
chebi:133122				karetazan		GQFJDWYHPRLNHR-UHFFFAOYSA-N	chloretazate	C15H14ClNO3	1-ethyl-6-methyl-2-(4-chlorophenyl)-4-oxonicotinic acid	2-(4-chlorophenyl)-1-ethyl-1,4-dihydro-6-methyl-4-oxonicotinic acid	N1(C(=CC(C(=C1C2=CC=C(C=C2)Cl)C(=O)O)=O)C)CC	karetazan	2-(4-chlorophenyl)-1-ethyl-1,4-dihydro-6-methyl-4-oxo-3-pyridinecarboxylic acid	291.730	2-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid	InChI=1S/C15H14ClNO3/c1-3-17-9(2)8-12(18)13(15(19)20)14(17)10-4-6-11(16)7-5-10/h4-8H,3H2,1-2H3,(H,19,20)		chebi:25384		cas	81051-65-2;	;pesticides	karetazan;	;reaxys	13479886;	;formula	C15H14ClNO3;	;patent	US4714492
chebi:2884				Aspidinol		224.254	Aspidinol	CCCC(=O)c1c(O)cc(OC)c(C)c1O	GJRJTYFSORWKBE-UHFFFAOYSA-N	InChI=1S/C12H16O4/c1-4-5-8(13)11-9(14)6-10(16-3)7(2)12(11)15/h6,14-15H,4-5H2,1-3H3	C12H16O4		chebi:33308		cas	519-40-4;	;kegg	C10673;	;knapsack	C00002691;	;formula	C12H16O4
chebi:82222				Desmetryn		C8H15N5S	InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13)	CNc1nc(NC(C)C)nc(SC)n1	213.30300	HCRWJJJUKUVORR-UHFFFAOYSA-N				cas	1014-69-3;	;kegg	C19100;	;formula	C8H15N5S
chebi:36320				tripyrrin		InChI=1S/C14H11N3/c1-3-11(15-7-1)9-13-5-6-14(17-13)10-12-4-2-8-16-12/h1-10,17H	C14H11N3	2,5-bis(2H-pyrrol-2-ylidenemethyl)-1H-pyrrole	C1=CC(=Cc2ccc(C=C3C=CC=N3)[nH]2)N=C1	221.25736	tripyrrin	KQURRFBHIHZJDG-UHFFFAOYSA-N				formula	C14H11N3
chebi:128824				(1S,2aR,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-N-(2-methoxyphenyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		COC1=CC=CC=C1NC(=O)N2C[C@H]3[C@H]([C@H](N3CC4=CC5=C(C=C4)OCO5)CO)C6=CC=CC=C62	XSWGVYBCLSKRHG-VVZHRXSXSA-N	InChI=1S/C27H27N3O5/c1-33-23-9-5-3-7-19(23)28-27(32)30-14-21-26(18-6-2-4-8-20(18)30)22(15-31)29(21)13-17-10-11-24-25(12-17)35-16-34-24/h2-12,21-22,26,31H,13-16H2,1H3,(H,28,32)/t21-,22+,26+/m0/s1	473.521	C27H27N3O5				lincs	LSM-40376;	;formula	C27H27N3O5
chebi:114612				3-[(2-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methylamino]-2-methyl-4-quinazolinone		KVZFRHAHGFCGQP-UHFFFAOYSA-N	295.293	CC1=NC2=CC=CC=C2C(=O)N1NC=C3C=CC(=O)C=C3O	C16H13N3O3	InChI=1S/C16H13N3O3/c1-10-18-14-5-3-2-4-13(14)16(22)19(10)17-9-11-6-7-12(20)8-15(11)21/h2-9,17,21H,1H3				lincs	LSM-26074;	;formula	C16H13N3O3
chebi:94373				4-amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]-2-morpholinyl]methyl]benzamide		InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)	CCOC1=CC(=C(C=C1C(=O)NCC2CN(CCO2)CC3=CC=C(C=C3)F)Cl)N	C21H25ClFN3O3	421.894	YPELFRMCRYSPKZ-UHFFFAOYSA-N		chebi:22702		lincs	LSM-5042;	;formula	C21H25ClFN3O3
chebi:16338		chebi:20389	chebi:11998		4-hydroxy-L-glutamate(2-)		C5H7NO5	N[C@@H](CC(O)C([O-])=O)C([O-])=O	161.11282	HBDWQSHEVMSFGY-SCQFTWEKSA-L	InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-2/t2-,3?/m0/s1	(2S)-2-amino-4-hydroxypentanedioate	4-hydroxy-L-glutamate		chebi:59814	chebi:28965		kegg	C03079;	;formula	C5H7NO5
chebi:105763				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide		476.497	COCCN1C(C(C2=CC=CC=C2C1=O)C(=O)NC3=CC4=C(C=C3)OCCO4)C5=CC=C(C=C5)F	C27H25FN2O5	YKILRQIFJMFKJA-UHFFFAOYSA-N	InChI=1S/C27H25FN2O5/c1-33-13-12-30-25(17-6-8-18(28)9-7-17)24(20-4-2-3-5-21(20)27(30)32)26(31)29-19-10-11-22-23(16-19)35-15-14-34-22/h2-11,16,24-25H,12-15H2,1H3,(H,29,31)				lincs	LSM-17125;	;formula	C27H25FN2O5
chebi:96577				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C22H33N5O5S/c1-17-13-26(18(2)15-28)22(29)10-7-11-27-19(12-23-24-27)16-32-21(17)14-25(3)33(30,31)20-8-5-4-6-9-20/h4-6,8-9,12,17-18,21,28H,7,10-11,13-16H2,1-3H3/t17-,18-,21-/m1/s1	YDFSFENEUSKTIZ-DBXWQHBBSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO	C22H33N5O5S	479.595		chebi:24995		lincs	LSM-7956;	;formula	C22H33N5O5S
chebi:119622				LSM-31068		LVQXARYEWHFWNX-GGJMMHKRSA-N	C31H33N3O6	InChI=1S/C31H33N3O6/c1-20-16-34(21(2)18-35)31(37)25-13-23(10-9-22-7-5-4-6-8-22)15-32-29(25)40-28(20)17-33(3)30(36)24-11-12-26-27(14-24)39-19-38-26/h4-15,20-21,28,35H,16-19H2,1-3H3/t20-,21+,28+/m1/s1	543.611	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC4=C(C=C3)OCO4)C=CC5=CC=CC=C5)[C@@H](C)CO				lincs	LSM-31068;	;formula	C31H33N3O6
chebi:67411				N-methylcorydaldine		InChI=1S/C12H15NO3/c1-13-5-4-8-6-10(15-2)11(16-3)7-9(8)12(13)14/h6-7H,4-5H2,1-3H3	6,7-Dimethoxy-2-methyl-3,4-dihydro-1(2H)-isoquinolinone	C12H15NO3	COc1cc2CCN(C)C(=O)c2cc1OC	221.25240	BDIZBBGNYDRCCA-UHFFFAOYSA-N				pmid	21500777;	;formula	C12H15NO3
chebi:49099				methyl(phenyl)malonic acid		XIWBCMGFBNMOMY-UHFFFAOYSA-N	InChI=1S/C10H10O4/c1-10(8(11)12,9(13)14)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,12)(H,13,14)	C10H10O4	methyl(phenyl)propanedioic acid	194.18400	CC(C(O)=O)(C(O)=O)c1ccccc1		chebi:15849		beilstein	1961064;	;formula	C10H10O4
chebi:119376				LSM-30825		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=CC=C4OC)C5=CC=CC=C5N2C)[C@H](C)CO	C34H40N4O5	InChI=1S/C34H40N4O5/c1-22-18-38(23(2)20-39)33(40)32-31(26-14-8-10-16-28(26)37(32)4)25-13-7-6-12-24(25)21-43-30(22)19-36(3)34(41)35-27-15-9-11-17-29(27)42-5/h6-17,22-23,30,39H,18-21H2,1-5H3,(H,35,41)/t22-,23+,30+/m0/s1	AYMJUORULYIZBX-DDFCPOBKSA-N	584.706		chebi:46867		lincs	LSM-30825;	;formula	C34H40N4O5
chebi:90720				20-oxoleukotriene B4(1-)		(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-20-oxoicosa-6,8,10,14-tetraenoate	C20H29O5	349.442	InChI=1S/C20H30O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,17-19,22-23H,1-2,6,10-12,15-16H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1	20-oxo-leukotriene B4	LVLQYGYNBVIONY-PSPARDEHSA-M	C([C@H](/C=C/C=C/C=C\\[C@H](CCCC([O-])=O)O)O)/C=C\\CCCCC=O		chebi:76309	chebi:62942	chebi:36059		pmid	9675028;	;formula	C20H29O5
chebi:99040				2-[(2R,4aS,12aS)-8-[[(3-cyanoanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide		579.647	C33H33N5O5	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC(=C4)C#N)CC(=O)NC5=CC6=C(CCC6)C=C5	InChI=1S/C33H33N5O5/c1-38-28-12-11-26(17-31(39)35-24-9-8-21-5-3-6-22(21)15-24)43-30(28)19-42-29-13-10-25(16-27(29)32(38)40)37-33(41)36-23-7-2-4-20(14-23)18-34/h2,4,7-10,13-16,26,28,30H,3,5-6,11-12,17,19H2,1H3,(H,35,39)(H2,36,37,41)/t26-,28+,30-/m1/s1	IIDSWEGAQVAXHO-JNQIMCCTSA-N				lincs	LSM-10419;	;formula	C33H33N5O5
chebi:104132				3-[[(2S)-2-azetidinyl]methoxy]-5-iodopyridine		C1CN[C@@H]1COC2=CC(=CN=C2)I	290.101	C9H11IN2O	RKVRGRXOYDTUEY-QMMMGPOBSA-N	InChI=1S/C9H11IN2O/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8/h3-5,8,12H,1-2,6H2/t8-/m0/s1		chebi:35618		lincs	LSM-15490;	;formula	C9H11IN2O
chebi:70641				R-(-)-3-hydroxynornuciferine		297.34840	(-)-(8R)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3-ol	C18H19NO3	[H][C@]12Cc3ccccc3-c3c(OC)c(OC)c(O)c(CCN1)c23	AOGVVFDNSYRXJL-CYBMUJFWSA-N	InChI=1S/C18H19NO3/c1-21-17-15-11-6-4-3-5-10(11)9-13-14(15)12(7-8-19-13)16(20)18(17)22-2/h3-6,13,19-20H,7-9H2,1-2H3/t13-/m1/s1				formula	C18H19NO3
chebi:123391				5-nitro-6-(3-nitrophenyl)-2-piperidinone		C1CC(=O)NC(C1[N+](=O)[O-])C2=CC(=CC=C2)[N+](=O)[O-]	265.223	C11H11N3O5	HNPKDEDJNOBPTB-UHFFFAOYSA-N	InChI=1S/C11H11N3O5/c15-10-5-4-9(14(18)19)11(12-10)7-2-1-3-8(6-7)13(16)17/h1-3,6,9,11H,4-5H2,(H,12,15)				lincs	LSM-34833;	;formula	C11H11N3O5
chebi:112990				(2,4-dichlorophenyl)-[4-[4-(methoxyiminomethyl)-2-nitrophenyl]-1-piperazinyl]methanone		InChI=1S/C19H18Cl2N4O4/c1-29-22-12-13-2-5-17(18(10-13)25(27)28)23-6-8-24(9-7-23)19(26)15-4-3-14(20)11-16(15)21/h2-5,10-12H,6-9H2,1H3	CON=CC1=CC(=C(C=C1)N2CCN(CC2)C(=O)C3=C(C=C(C=C3)Cl)Cl)[N+](=O)[O-]	437.277	C19H18Cl2N4O4	NAZXPGOWNUINLU-UHFFFAOYSA-N				lincs	LSM-24400;	;formula	C19H18Cl2N4O4
chebi:116157				2-(1-ethyl-4-pyrazolyl)-4-quinolinecarboxylic acid		C15H13N3O2	CCN1C=C(C=N1)C2=NC3=CC=CC=C3C(=C2)C(=O)O	267.283	RISILWSTJFAVEB-UHFFFAOYSA-N	InChI=1S/C15H13N3O2/c1-2-18-9-10(8-16-18)14-7-12(15(19)20)11-5-3-4-6-13(11)17-14/h3-9H,2H2,1H3,(H,19,20)				lincs	LSM-27613;	;formula	C15H13N3O2
chebi:76448				(3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA		NNEPPYNERZEJEE-VUGYPBMHSA-N	InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b9-8-,12-11-,15-14-,18-17-,21-20-/t33-,34+,38+,39+,40-,44+/m0/s1	C45H72N7O18P3S	1124.07600	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-coenzyme A		chebi:20060	chebi:15455	chebi:61910	chebi:51006		formula	C45H72N7O18P3S
chebi:36601				triphenylphosphane oxide		triphenylphosphine oxide	O=P(c1ccccc1)(c1ccccc1)c1ccccc1	triphenyl phosphine oxide	triphenyl phosphorus oxide	triphenyl-lambda(5)-phosphanone	Triphenylphosphanoxid	C18H15OP	278.28486	FIQMHBFVRAXMOP-UHFFFAOYSA-N	InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H	triphenylphosphanoxide	triphenylphosphane oxide		chebi:59656		wikipedia	Triphenylphosphine_oxide;	;beilstein	745854;	;formula	C18H15OP;	;gmelin	6758;	;cas	791-28-6;	;pmid	24285309	24280613;	;reaxys	745854
chebi:32223				tibolone		tibolone	(7alpha,17alpha)-17-hydroxy-7-methyl-19-norpregn-5(10)-en-20-yn-3-one	(17R)-17-hydroxy-7alpha-methyl-19-norpregn-5(10)-en-20-yn-3-one	17alpha-ethynyl-17beta-hydroxy-7alpha-methylestr-5(10)-en-3-one	InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1	(7alpha,17beta)-17-ethynyl-17-hydroxy-7-methylestr-5(10)en-3-one	tibolonum	WZDGZWOAQTVYBX-XOINTXKNSA-N	[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])[C@H](C)CC1=C2CCC(=O)C1	312.44580	17-hydroxy-7alpha-methyl-19-nor-17alpha-pregn-5(10)-en-20-yn-3-one	C21H28O2	tibolona		chebi:73477		cas	5630-53-5;	;patent	US3340279	US3475465;	;kegg	D01639;	;formula	C21H28O2
chebi:110029				(2S)-2-[(4R,5S)-5-[(dimethylamino)methyl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@@H]1CN(C)C)[C@@H](C)CO	WPCNIHGKOXVEOP-FUHIMQAGSA-N	408.557	C21H32N2O4S	InChI=1S/C21H32N2O4S/c1-15(2)7-8-18-9-10-21-19(11-18)27-20(13-22(5)6)16(3)12-23(17(4)14-24)28(21,25)26/h9-11,15-17,20,24H,12-14H2,1-6H3/t16-,17+,20-/m1/s1		chebi:35618		lincs	LSM-21456;	;formula	C21H32N2O4S
chebi:4934				Eupatocunoxin		C22H28O8	InChI=1S/C22H28O8/c1-10-7-8-15(27-14(5)23)11(2)9-16-17(12(3)20(25)28-16)18(24)19(10)29-21(26)22(6)13(4)30-22/h7,9,13,15-19,24H,3,8H2,1-2,4-6H3/b10-7+,11-9-/t13-,15+,16-,17+,18?,19?,22-/m1/s1	C[C@H]1O[C@@]1(C)C(=O)OC1C(O)[C@@H]2[C@H](OC(=O)C2=C)\\C=C(C)/[C@H](C\\C=C1/C)OC(C)=O	Eupatocunoxin	UZTYOOVAPGOQDZ-FJQRKXEXSA-N	420.454		chebi:73011		cas	39204-36-9;	;kegg	C09439;	;knapsack	C00003276;	;formula	C22H28O8
chebi:121768				2-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine		279.218	C1=CN2C=C(N=C2N=C1)C3=CC=C(C=C3)OC(F)(F)F	C13H8F3N3O	InChI=1S/C13H8F3N3O/c14-13(15,16)20-10-4-2-9(3-5-10)11-8-19-7-1-6-17-12(19)18-11/h1-8H	SZQGKYQVQCHWMB-UHFFFAOYSA-N				lincs	LSM-33211;	;formula	C13H8F3N3O
chebi:67686				Adenolin E		C23H34O8	[H][C@]12C[C@H](O)[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3(C1)C(=O)[C@@H]2COC	438.51130	InChI=1S/C23H34O8/c1-11(24)31-15-5-6-20(2,3)17-19(27)23(28)22-8-12(13(9-29-4)18(22)26)7-14(25)16(22)21(15,17)10-30-23/h12-17,19,25,27-28H,5-10H2,1-4H3/t12-,13+,14-,15-,16-,17+,19-,21-,22-,23+/m0/s1	ROMQEKCQDQVNAP-FMTDOCLHSA-N				pmid	21534539;	;formula	C23H34O8
chebi:2435				acronidine		MUJFBNIGLPDCAE-UHFFFAOYSA-N	COc1cc2nc3occc3c(OC)c2c2C=CC(C)(C)Oc12	C18H17NO4	5,11-dimethoxy-3,3-dimethyl-3H-furo[2,3-b]pyrano[3,2-f]quinoline	InChI=1S/C18H17NO4/c1-18(2)7-5-10-14-12(9-13(20-3)15(10)23-18)19-17-11(6-8-22-17)16(14)21-4/h5-9H,1-4H3	Acronidine	311.33192		chebi:35618		beilstein	308868;	;kegg	C10629;	;formula	C18H17NO4;	;cas	518-68-3;	;reaxys	308868;	;knapsack	C00002128
chebi:112843				2-hydroxy-2-pentyl-N'-phenylheptanehydrazide		C18H30N2O2	CCCCCC(CCCCC)(C(=O)NNC1=CC=CC=C1)O	306.444	InChI=1S/C18H30N2O2/c1-3-5-10-14-18(22,15-11-6-4-2)17(21)20-19-16-12-8-7-9-13-16/h7-9,12-13,19,22H,3-6,10-11,14-15H2,1-2H3,(H,20,21)	WZVCYCPXUQPZCM-UHFFFAOYSA-N				lincs	LSM-24253;	;formula	C18H30N2O2
chebi:96077				N-[[(2R,3R)-8-[4-[dimethylamino(oxo)methyl]phenyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-pyridinecarboxamide		545.631	C30H35N5O5	InChI=1S/C30H35N5O5/c1-19-16-35(20(2)18-36)30(39)25-14-24(21-6-8-22(9-7-21)28(37)33(3)4)15-32-27(25)40-26(19)17-34(5)29(38)23-10-12-31-13-11-23/h6-15,19-20,26,36H,16-18H2,1-5H3/t19-,20+,26+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@H]1CN(C)C(=O)C4=CC=NC=C4)[C@@H](C)CO	XRFBPINVKMLPSW-GOHWNWGWSA-N				lincs	LSM-7456;	;formula	C30H35N5O5
chebi:28858		chebi:19195	chebi:4277		1D-myo-inositol 3,4-bisphosphate		MCKAJXMRULSUKI-CNWJWELYSA-N	Inositol 3,4-bisphosphate	1L-myo-inositol 1,6-bis(dihydrogen phosphate)	C6H14O12P2	1D-myo-Inositol 3,4-bisphosphate	InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6-/m0/s1	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O	340.11568	D-myo-Inositol 3,4-bisphosphate		chebi:25443		kegg	C04063;	;formula	C6H14O12P2
chebi:33107				diarsene		InChI=1S/As2H2/c1-2/h1-2H	diarsene	151.85908	HAs=AsH	As2H2	RDUYICIYUADWAP-UHFFFAOYSA-N	[AsH]=[AsH]				gmelin	404507;	;reaxys	16862574;	;formula	As2H2
chebi:4983				Fastigilin C		C20H24O6	QQEQKSVDPDNRRR-GQDZUWFTSA-N	360.402	Fastigilin C	InChI=1S/C20H24O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10,12,15-18,23H,4H2,1-3,5H3/t10-,12-,15+,16+,17-,18-,20-/m0/s1	C[C@H]1[C@@H]2C=CC(=O)[C@@]2(C)[C@@H](OC(=O)C=C(C)C)[C@H]2[C@H](OC(=O)C2=C)[C@@H]1O		chebi:37667		cas	6995-12-6;	;kegg	C09452;	;knapsack	C00003285;	;formula	C20H24O6
chebi:70361				Eriocasin E		[H][C@@]12C[C@@H](C[C@@H](OC(C)=O)[C@@]1([H])[C@]1(C)CCCC(C)(C)[C@@]1([H])[C@H](O)C2=O)C(=C)CO	LSHXXXQWPVHVRD-XONTYPPSSA-N	InChI=1S/C22H34O5/c1-12(11-23)14-9-15-17(16(10-14)27-13(2)24)22(5)8-6-7-21(3,4)20(22)19(26)18(15)25/h14-17,19-20,23,26H,1,6-11H2,2-5H3/t14-,15+,16+,17-,19+,20+,22-/m0/s1	11alpha-acetoxy-6beta,16-dihydroxy-7-oxo-ent-abieta-15(17)-ene	378.50240	C22H34O5				pmid	20949916;	;formula	C22H34O5
chebi:96179				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		509.621	RLIRIECCVMDDQV-NPPFBWRTSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)N=N2)[C@@H](C)CO	InChI=1S/C23H35N5O6S/c1-17-12-28(18(2)15-29)23(30)9-6-10-27-13-19(24-25-27)16-34-22(17)14-26(3)35(31,32)21-8-5-7-20(11-21)33-4/h5,7-8,11,13,17-18,22,29H,6,9-10,12,14-16H2,1-4H3/t17-,18-,22+/m0/s1	C23H35N5O6S		chebi:24995		lincs	LSM-7558;	;formula	C23H35N5O6S
chebi:94502				LSM-5284		CCC1=C[C@H]2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC	InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42-,43+,44-,45-/m0/s1	778.934	GBABOYUKABKIAF-JEEMQKELSA-N	C45H54N4O8				lincs	LSM-5284;	;formula	C45H54N4O8
chebi:123194				3-(4-ethylphenyl)imino-1-isoindolamine		InChI=1S/C16H15N3/c1-2-11-7-9-12(10-8-11)18-16-14-6-4-3-5-13(14)15(17)19-16/h3-10H,2H2,1H3,(H2,17,18,19)	249.311	CCC1=CC=C(C=C1)N=C2C3=CC=CC=C3C(=N2)N	SLJCMMGFIBWMMQ-UHFFFAOYSA-N	C16H15N3				lincs	LSM-34636;	;formula	C16H15N3
chebi:100403				LSM-11778		BRMWAKMKOMKLLH-DDFCPOBKSA-N	InChI=1S/C32H39N3O5/c1-22-18-35(23(2)20-36)31(37)29-12-8-7-11-28(29)27-10-6-5-9-25(27)21-40-30(22)19-34(3)32(38)33-17-24-13-15-26(39-4)16-14-24/h5-16,22-23,30,36H,17-21H2,1-4H3,(H,33,38)/t22-,23+,30+/m0/s1	545.670	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NCC4=CC=C(C=C4)OC)[C@H](C)CO	C32H39N3O5		chebi:51683		lincs	LSM-11778;	;formula	C32H39N3O5
chebi:74255				C80 D-glucose mono(keto-meromycolate)		1358.25940	6-O-(2-{1-hydroxy-15-[2-(19-methyl-18-oxooctatriacontyl)cyclopropyl]pentadecyl}tetracosanoyl)-D-glucopyranose	CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O	C87H168O9	InChI=1S/C87H168O9/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-30-34-41-47-53-59-65-71-79(86(93)95-75-82-83(90)84(91)85(92)87(94)96-82)81(89)73-67-61-55-49-43-37-36-40-46-52-58-64-70-78-74-77(78)69-63-57-51-45-39-33-29-27-31-35-42-48-54-60-66-72-80(88)76(3)68-62-56-50-44-38-32-28-25-21-19-17-15-13-11-9-7-5-2/h76-79,81-85,87,89-92,94H,4-75H2,1-3H3/t76?,77?,78?,79?,81?,82-,83-,84+,85-,87?/m1/s1	GQOCANLLJRGUJC-RBHQRKGFSA-N		chebi:74253		pmid	23727893;	;formula	C87H168O9
chebi:8412				primidone		InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)	218.25180	CCC1(C(=O)NCNC1=O)c1ccccc1	DQMZLTXERSFNPB-UHFFFAOYSA-N	5-Phenyl-5-ethyl-Hexahydropyrimidine-4,6-dione	5-ethyl-5-phenyldihydropyrimidine-4,6(1H,5H)-dione	2-deoxyphenobarbital	primidona	primidonum	primidone	C12H14N2O2				wikipedia	Primidone;	;lincs	LSM-2700;	;kegg	D00474	C07371;	;hmdb	HMDB14932;	;formula	C12H14N2O2;	;cas	125-33-7;	;drugbank	DB00794;	;pmid	24712318	17253477	10716065	24812533;	;reaxys	218034
chebi:89487				3-Methyluridine		3-Methyl-Uridine	N-3-Methyluridine	258.228	UTQUILVPBZEHTK-UHFFFAOYSA-N	N3-Methyluridine	1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione	C10H14N2O6	OCC1OC(N2C(=O)N(C)C(=O)C=C2)C(O)C1O	InChI=1S/C10H14N2O6/c1-11-6(14)2-3-12(10(11)17)9-8(16)7(15)5(4-13)18-9/h2-3,5,7-9,13,15-16H,4H2,1H3		chebi:26440		cas	2140-69-4;	;hmdb	HMDB04813;	;pmid	15116424	15906010;	;formula	C10H14N2O6
chebi:129977				[(1S)-1'-[(2,5-difluorophenyl)methyl]-7-methoxy-9-methyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		KHTFWCUGMOEGDY-LJQANCHMSA-N	InChI=1S/C23H25F2N3O2/c1-27-20-8-16(30-2)4-5-17(20)21-22(27)19(10-29)26-11-23(21)12-28(13-23)9-14-7-15(24)3-6-18(14)25/h3-8,19,26,29H,9-13H2,1-2H3/t19-/m1/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](NCC34CN(C4)CC5=C(C=CC(=C5)F)F)CO	C23H25F2N3O2	413.461				lincs	LSM-41528;	;formula	C23H25F2N3O2
chebi:53191				(C5Me5)2U[=N-2,6-(i-Pr)2C6H3](SPh)		C38H52NSU	792.92000	UEOYTEXAPNFGHU-UHFFFAOYSA-M	InChI=1S/C12H17N.2C10H15.C6H6S.U/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;2*1-6-7(2)9(4)10(5)8(6)3;7-6-4-2-1-3-5-6;/h5-9H,1-4H3;2*1-5H3;1-5,7H;/q;;;;+1/p-1	CC(C)c1cccc(C(C)C)c1N=[U]123456789(Sc%10ccccc%10)C%10(C)C1(C)C2(C)C3(C)C4%10C.CC51C6(C)C7(C)C8(C)C91C	(benzenethiolato)[(2,6-diisopropylphenyl)imino]bis[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]uranium				formula	C38H52NSU
chebi:47220				chloroacetone		1-Chloro-2-propanone	3-Chloro-2-propanone	1-chloropropan-2-one	CC(=O)CCl	Monochloroacetone	CHLOROACETONE	InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3	alpha-Chloroacetone	C3H5ClO	BULLHNJGPPOUOX-UHFFFAOYSA-N	Chloropropanone	Chloromethyl methyl ketone	1-Chloro-2-ketopropane	Acetonyl chloride	92.52390		chebi:51841		cas	78-95-5;	;beilstein	605369;	;pdbechem	ATO;	;formula	C3H5ClO
chebi:123615				1-(3-chlorophenyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]-3-oxanyl]urea		APSVDPZHEKUSQF-ZCNNSNEGSA-N	481.995	CC1=CC=CC=C1S(=O)(=O)NCC[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC(=CC=C3)Cl	C22H28ClN3O5S	InChI=1S/C22H28ClN3O5S/c1-15-5-2-3-8-21(15)32(29,30)24-12-11-18-9-10-19(20(14-27)31-18)26-22(28)25-17-7-4-6-16(23)13-17/h2-8,13,18-20,24,27H,9-12,14H2,1H3,(H2,25,26,28)/t18-,19+,20-/m0/s1				lincs	LSM-35057;	;formula	C22H28ClN3O5S
chebi:117211				2-(1-azepanyl)-N-[4-(dimethylsulfamoyl)phenyl]acetamide		C16H25N3O3S	339.455	QFPOHLPCXPZHII-UHFFFAOYSA-N	CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CN2CCCCCC2	InChI=1S/C16H25N3O3S/c1-18(2)23(21,22)15-9-7-14(8-10-15)17-16(20)13-19-11-5-3-4-6-12-19/h7-10H,3-6,11-13H2,1-2H3,(H,17,20)		chebi:22475		lincs	LSM-28660;	;formula	C16H25N3O3S
chebi:69379				quercetin 3-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside		2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranoside	IKTXLMAFUIXYTI-BSMATJIKSA-N	C26H28O15	C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	580.49150	InChI=1S/C26H28O15/c1-8-17(32)20(35)21(36)25(38-8)41-24-18(33)14(31)7-37-26(24)40-23-19(34)16-13(30)5-10(27)6-15(16)39-22(23)9-2-3-11(28)12(29)4-9/h2-6,8,14,17-18,20-21,24-33,35-36H,7H2,1H3/t8-,14-,17-,18-,20+,21+,24+,25-,26-/m0/s1				reaxys	21897852;	;formula	C26H28O15;	;pmid	21861458
chebi:59848				thia fatty acid anion		thia-FA anion	thia-fatty acid anions	thia-fatty acid anion	thia fatty acid anions	thia-FA anions		chebi:28868		pmid	9030189;	;formula	
chebi:8028				perphenazine		2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethanol	4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-1-piperazineethanol	perfenazina	4-[3-(2-chlorophenothiazin-10-yl)propyl]-1-piperazineethanol	C21H26ClN3OS	Perfenazine	gamma-(4-(beta-hydroxyethyl)piperazin-1-yl)propyl-2-chlorophenothiazine	Perphenazin	InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2	Trilafon	perphenazine	403.96946	OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1	2-(4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-1-piperazinyl)ethanol	Perphenazine	perphenazinum	Chlorpiprazine	RGCVKNLCSQQDEP-UHFFFAOYSA-N	2-chloro-10-(3-(4-(2-hydroxyethyl)piperazin-1-yl)propyl)phenothiazine		chebi:46851		wikipedia	Perphenazine;	;beilstein	54730;	;lincs	LSM-2224;	;kegg	D00503	C07427;	;hmdb	HMDB14988;	;formula	C21H26ClN3OS;	;drugbank	DB00850;	;cas	58-39-9;	;patent	US2860138	US2766235;	;pmid	1650428	15674907	27150024	26660173	14401911;	;reaxys	54730
chebi:7782				Oripavine		C18H19NO3	COC1=CC=C2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3C)c45	InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1	Oripavine	297.349	ZKLXUUYLEHCAMF-UUWFMWQGSA-N				kegg	C06175;	;knapsack	C00028775;	;formula	C18H19NO3
chebi:79631				4,4-Difluoro-17beta-hydroxyandrost-5-en-3-one propionate		InChI=1S/C22H30F2O3/c1-4-19(26)27-18-8-6-14-13-5-7-16-20(2,12-10-17(25)22(16,23)24)15(13)9-11-21(14,18)3/h7,13-15,18H,4-6,8-12H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1	CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC=C4C(F)(F)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	380.46860	C22H30F2O3	DKDJANJTCFHPPK-KUJXMBTLSA-N				kegg	C15112;	;formula	C22H30F2O3
chebi:92391				N'-benzoyl-2-(3-pyridinyl)-4-thiazolecarbohydrazide		IULXYATWZVFRIR-UHFFFAOYSA-N	C16H12N4O2S	C1=CC=C(C=C1)C(=O)NNC(=O)C2=CSC(=N2)C3=CN=CC=C3	324.359	InChI=1S/C16H12N4O2S/c21-14(11-5-2-1-3-6-11)19-20-15(22)13-10-23-16(18-13)12-7-4-8-17-9-12/h1-10H,(H,19,21)(H,20,22)		chebi:22723		lincs	LSM-2484;	;formula	C16H12N4O2S
chebi:60918				(2S,3R,2'S)-nadolol		SQ 12150	CC(C)(C)NC[C@H](O)COc1cccc2C[C@H](O)[C@H](O)Cc12	(2S,3R)-5-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-1,2,3,4-tetrahydronaphthalene-2,3-diol	VWPOSFSPZNDTMJ-AEGPPILISA-N	C17H27NO4	309.40060	InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14-,15+/m0/s1		chebi:35618		cas	54933-35-6;	;reaxys	7518265;	;formula	C17H27NO4
chebi:30054				tetrachlorocobaltate(2-)		Cl4Co	InChI=1S/4ClH.Co/h4*1H;/q;;;;+2/p-4	Cl[Co--](Cl)(Cl)Cl	200.74400	tetrachloridocobaltate(2-)	[CoCl4](2-)	tetrachloridocobaltate(II)	XLKRAGJSBZVHDI-UHFFFAOYSA-J				gmelin	2386;	;formula	Cl4Co;	;molbase	85
chebi:28724		chebi:20815	chebi:2329		9,10-dihydroxystearic acid		CCCCCCCCC(O)C(O)CCCCCCCC(O)=O	DHSA	9,10-DHSA	9,10-dihydroxyoctadecanoic acid	9,10-Dihydroxystearinsaeure	316.47600	C18H36O4	VACHUYIREGFMSP-UHFFFAOYSA-N	InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)	9,10-diOH 18:0	Dioxystearinsaeure	9,10-diOH C18:0		chebi:24654	chebi:35972		cas	120-87-6;	;formula	C18H36O4;	;gmelin	383116;	;beilstein	1728015;	;reaxys	1728015;	;pmid	15005144
chebi:68522				alkyl,acyl-sn-glycero-3-phospho-1D-myo-inositol		acyl,alkyl-sn-glycero-3-phospho-1D-myo-inositol	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(=O)OC[C@@H](CO[*])O[*])[C@H](O)[C@@H]1O	C9H17O11PR2		chebi:36315		formula	C9H17O11PR2
chebi:10029				WIN54954		Cc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C2=NCCO2)on1	JJDHAOLOHQTGMG-UHFFFAOYSA-N	383.270	C18H20Cl2N2O3	InChI=1S/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3	5-(5-(2,6-Dichloro-4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methylisoxazole	WIN54954		chebi:35618		pdbechem	W54;	;kegg	C06493;	;formula	C18H20Cl2N2O3
chebi:102130				sulfamerazine		N-(4-Methyl-2-pyrimidyl)sulfanilamide	N(1)-(4-Methyl-2-pyrimidinyl)sulfanilamide	2-(Sulfanilamido)-4-methylpyrimidine	2-Sulfa-4-methylpyrimidine	sulfamerazina	4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide	Sulfamethyldiazine	2-(4-Aminobenzenesulfonamido)-4-methylpyrimidine	264.30400	C11H12N4O2S	InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)	sulfamerazine	QPPBRPIAZZHUNT-UHFFFAOYSA-N	2-(p-Aminobenzolsulfonamido)-4-methylpyrimidine	Sulphamerazine	4-Amino-N-(4-methyl-2-pyrimidinyl)-benzenesulfonamide	sulfamerazinum	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1	(p-Aminobenzolsulfonyl)-2-amino-4-methylpyrimidin		chebi:35358	chebi:87228		wikipedia	Sulfamerazine;	;beilstein	249133;	;lincs	LSM-5979;	;kegg	D02435;	;gmelin	219949;	;formula	C11H12N4O2S;	;drugbank	DB01581;	;cas	127-79-7;	;patent	US2407966;	;pmid	6864729	11431418	24508883	23627444	13037579	2434548
chebi:128794				(6R,7R,8S)-7-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		CS(=O)(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)F	InChI=1S/C22H21FN2O4S/c1-30(28,29)24-12-19-22(20(14-26)25(19)21(27)13-24)17-8-4-15(5-9-17)2-3-16-6-10-18(23)11-7-16/h4-11,19-20,22,26H,12-14H2,1H3/t19-,20+,22+/m0/s1	C22H21FN2O4S	DUYFFANIOYJIMN-TUNNFDKTSA-N	428.478				lincs	LSM-40346;	;formula	C22H21FN2O4S
chebi:71710				phosphatidylethanolamine 30:6		C35H58NO8P	PE 30:6	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	PE(30:6)	phosphatidylethanolamine(30:6)		chebi:64612		formula	C35H58NO8P
chebi:118684				N-[(2R,3R,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		416.511	C1C[C@H]([C@@H](O[C@H]1CC(=O)N2CCC3=CC=CC=C3C2)CO)NC(=O)C4CCOCC4	InChI=1S/C23H32N2O5/c26-15-21-20(24-23(28)17-8-11-29-12-9-17)6-5-19(30-21)13-22(27)25-10-7-16-3-1-2-4-18(16)14-25/h1-4,17,19-21,26H,5-15H2,(H,24,28)/t19-,20-,21+/m1/s1	C23H32N2O5	JLSMJUFCCBIUFG-NJYVYQBISA-N				lincs	LSM-30133;	;formula	C23H32N2O5
chebi:32673				D-glutaminium		C5H11N2O3	D-glutaminium	ZDXPYRJPNDTMRX-GSVOUGTGSA-O	147.15252	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1/t3-/m1/s1	(1R)-4-amino-1-carboxy-4-oxobutan-1-aminium	NC(=O)CC[C@@H]([NH3+])C(O)=O	D-glutamine cation		chebi:32679		formula	C5H11N2O3
chebi:84945		chebi:80367		ethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate		Cervonic acid ethyl ester	CCOC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	ethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	C24H36O2	356.54140	(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid ethyl ester	DHA ethyl ester	ITNKVODZACVXDS-YNUSHXQLSA-N	ethyl all-cis-docosa-4,7,10,13,16,19-hexaenoate	Ethyl docosahexaenoate	InChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h5-6,8-9,11-12,14-15,17-18,20-21H,3-4,7,10,13,16,19,22-23H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-		chebi:13209		cas	81926-94-5;	;kegg	C16185;	;reaxys	4198448;	;formula	C24H36O2
chebi:116192				4-methyl-N-[3-(4-morpholinyl)propyl]-3-(2-oxo-1-pyrrolidinyl)benzamide		C19H27N3O3	InChI=1S/C19H27N3O3/c1-15-5-6-16(14-17(15)22-9-2-4-18(22)23)19(24)20-7-3-8-21-10-12-25-13-11-21/h5-6,14H,2-4,7-13H2,1H3,(H,20,24)	345.437	OLDSXEYZPZTVHI-UHFFFAOYSA-N	CC1=C(C=C(C=C1)C(=O)NCCCN2CCOCC2)N3CCCC3=O		chebi:48470		lincs	LSM-27648;	;formula	C19H27N3O3
chebi:101594				4-methoxy-N-[(5R,6S,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C28H37N3O7	527.610	InChI=1S/C28H37N3O7/c1-18-14-31(26(32)17-35-4)19(2)16-38-24-13-21(29-27(33)20-7-10-22(36-5)11-8-20)9-12-23(24)28(34)30(3)15-25(18)37-6/h7-13,18-19,25H,14-17H2,1-6H3,(H,29,33)/t18-,19+,25-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	YQOYUVQVCGNRJC-CEYNDMKZSA-N		chebi:24995		lincs	LSM-12957;	;formula	C28H37N3O7
chebi:34932				prochlorperazine methanesulfonate		Prochlorperazine dimethanesulfonate	BTOOUKJFDLARFG-UHFFFAOYSA-N	2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine dimethanesulfonate	Prochlorperazine mesilate	Prochlorperazine methanesulfonate	566.15680	[H+].[H+].CS([O-])(=O)=O.CS([O-])(=O)=O.CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1	Prochlorperazine mesylate	C20H24ClN3S.CH4O3S	InChI=1S/C20H24ClN3S.2CH4O3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*1-5(2,3)4/h2-3,5-8,15H,4,9-14H2,1H3;2*1H3,(H,2,3,4)				cas	51888-09-6;	;drugbank	DB00433;	;kegg	D02022	C13524;	;formula	C20H24ClN3S.CH4O3S
chebi:17138		chebi:14333	chebi:5446		glyceraldehyde 3-phosphate		3-phosphoglyceraldehyde	170.05784	Glycerinaldehyd-3-phosphat	Glyzerinaldehyd-3-phosphat	Glyceraldehyde 3-phosphate	2-hydroxy-3-oxopropyl dihydrogen phosphate	GAP	gliceraldehido-3-fosfato	LXJXRIRHZLFYRP-UHFFFAOYSA-N	glyceraldehyde 3-(dihydrogen phosphate)	[H]C(=O)C(O)COP(O)(O)=O	2-hydroxy-3-(phosphonooxy)propanal	InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)	C3H7O6P	glyceraldehyde-3-phosphate		chebi:17478		wikipedia	3-phosphoglyceraldehyde;	;beilstein	1725008;	;kegg	C00661;	;hmdb	HMDB01112;	;formula	C3H7O6P;	;cas	591-59-3	142-10-9;	;drugbank	DB02263;	;reaxys	1725008;	;knapsack	C00007285;	;metacyc	CPD0-2032
chebi:68521				alkyl,acyl-sn-glycero-3-phosphoserine		acyl,alkyl-sn-glycero-3-phospho-L-serine	C6H12NO8PR2	acyl,alkyl-sn-glycero-3-phosphoserine	N[C@@H](COP(O)(=O)OC[C@@H](CO[*])O[*])C(O)=O	alkyl,acyl-sn-glycero-3-phospho-L-serine		chebi:35766		formula	C6H12NO8PR2
chebi:126661				N-[[(4R,5S)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-cyclopropyl-N-methylacetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)CC4CC4)[C@@H](C)CO	490.657	NXVHKURFMFTURR-YDIMBITNSA-N	C26H38N2O5S	InChI=1S/C26H38N2O5S/c1-18-15-28(19(2)17-29)34(31,32)25-12-11-22(21-7-5-4-6-8-21)14-23(25)33-24(18)16-27(3)26(30)13-20-9-10-20/h7,11-12,14,18-20,24,29H,4-6,8-10,13,15-17H2,1-3H3/t18-,19+,24-/m1/s1		chebi:35618		lincs	LSM-38224;	;formula	C26H38N2O5S
chebi:53080				N(6)-(2,4-dinitrophenyl)-L-lysine		DNP-Lys	Dinitrophenyl-lysine	312.27860	epsilon-Dinitrophenyllysine	OFKKPUNNTZKBSR-VIFPVBQESA-N	epsilon-2,4-Dinitrophenol lysine	DNP-L-Lys	InChI=1S/C12H16N4O6/c13-9(12(17)18)3-1-2-6-14-10-5-4-8(15(19)20)7-11(10)16(21)22/h4-5,7,9,14H,1-3,6,13H2,(H,17,18)/t9-/m0/s1	N[C@@H](CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O	C12H16N4O6	N(6)-(2,4-dinitrophenyl)-L-lysine	epsilon-Dinitrophenylated-lysine		chebi:53078		beilstein	2822998;	;cas	1094-76-4;	;pmid	9368059	120315	821657	14500876	12324415	6420526;	;formula	C12H16N4O6
chebi:33841				altronic acid derivative		altronic acid derivatives	altronic acids		chebi:63442		formula	
chebi:27337				xylaric acid		xylaric acid		chebi:25896		formula	
chebi:125601				1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenyl-2-propen-1-one		NYSZJNUIVUBQMM-UHFFFAOYSA-N	C16H14O4	270.281	COC1=CC(=CC(=C1C(=O)C=CC2=CC=CC=C2)O)O	InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3		chebi:23086		lincs	LSM-37145;	;formula	C16H14O4
chebi:65677				3beta-[(O-beta-D-glucopyranosyl-(1->3)-4,6-dideoxy-2-O-methyl-beta-D-gulopyranosyl)]-5beta,14beta-dihydroxy-19-oxocard-20(22)enolide		[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OC)C1=CC(=O)OC1	710.80560	VTQWFYXLYNJGCR-VYRIWNHPSA-N	(3beta,5beta)-3-{[4,6-dideoxy-3-O-(beta-D-glucopyranosyl)-2-O-methyl-beta-D-xylo-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide	C36H54O14	InChI=1S/C36H54O14/c1-18-12-24(49-31-29(42)28(41)27(40)25(15-37)50-31)30(45-3)32(47-18)48-20-4-9-34(17-38)22-5-8-33(2)21(19-13-26(39)46-16-19)7-11-36(33,44)23(22)6-10-35(34,43)14-20/h13,17-18,20-25,27-32,37,40-44H,4-12,14-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25-,27-,28+,29-,30-,31-,32+,33-,34+,35+,36+/m1/s1		chebi:38149	chebi:38092	chebi:131565		pmid	19405508;	;formula	C36H54O14
chebi:102566				2-[(2S,3S,6R)-3-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		UDMIDSQAUXVXMN-JHGBEIFQSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	453.489	C24H27N3O6	InChI=1S/C24H27N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-11,15,18-19,22,28H,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18+,19+,22-/m1/s1				lincs	LSM-13913;	;formula	C24H27N3O6
chebi:130836				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		C27H32Cl2F3N3O4	InChI=1S/C27H32Cl2F3N3O4/c1-16-12-35(17(2)15-36)26(38)20-11-19(33-25(37)8-9-27(30,31)32)5-7-23(20)39-24(16)14-34(3)13-18-4-6-21(28)22(29)10-18/h4-7,10-11,16-17,24,36H,8-9,12-15H2,1-3H3,(H,33,37)/t16-,17+,24-/m1/s1	WYNCONGFJQZCFS-XVTZWQNCSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	590.463		chebi:23697		lincs	LSM-42385;	;formula	C27H32Cl2F3N3O4
chebi:117844				N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	C31H45N3O8S	619.772	KQLDLPDWVHVVHP-GDCCIXDYSA-N	InChI=1S/C31H45N3O8S/c1-21-16-34(22(2)19-35)31(36)26-15-25(32-43(5,37)38)10-12-27(26)42-23(3)8-6-7-13-39-30(21)18-33(4)17-24-9-11-28-29(14-24)41-20-40-28/h9-12,14-15,21-23,30,32,35H,6-8,13,16-20H2,1-5H3/t21-,22-,23-,30+/m0/s1		chebi:24995		lincs	LSM-29293;	;formula	C31H45N3O8S
chebi:69112				withalongolide H		27-O-[alpha-L-rhamnopyranosyl(1->4)]-beta-D-glucopyranosylwithaferin A	KWSCHTSFNFDQSG-IPAGGVPOSA-N	InChI=1S/C40H58O15/c1-16-12-24(17(2)21-6-7-22-19-13-28-40(55-28)27(43)9-8-26(42)39(40,5)23(19)10-11-38(21,22)4)52-35(49)20(16)15-50-36-33(48)31(46)34(25(14-41)53-36)54-37-32(47)30(45)29(44)18(3)51-37/h8-9,17-19,21-25,27-34,36-37,41,43-48H,6-7,10-15H2,1-5H3/t17-,18-,19-,21+,22-,23-,24+,25+,27-,28+,29-,30+,31+,32+,33+,34+,36+,37-,38+,39-,40+/m0/s1	C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)C(=O)O1	778.87950	(4beta,5beta,6beta,22R)-4-hydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,24-dien-27-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	C40H58O15		chebi:18946		reaxys	22217724;	;formula	C40H58O15;	;pmid	22098611
chebi:80557				alpha-Hydroxy-N-desmethyltamoxifen		InChI=1S/C25H27NO2/c1-19(27)24(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-13-15-23(16-14-22)28-18-17-26-2/h3-16,19,26-27H,17-18H2,1-2H3/b25-24-	CNCCOc1ccc(cc1)C(\\c1ccccc1)=C(\\C(C)O)c1ccccc1	GREXPZNIZPCGIV-IZHYLOQSSA-N	C25H27NO2	373.48740				kegg	C16549;	;formula	C25H27NO2
chebi:30992				ferrate(2-)		[O-][Fe]([O-])(=O)=O	InChI=1S/Fe.4O/q;;;2*-1	119.84260	ferrate(VI)	[FeO4](2-)	FeO4	XGBDPAYTQGQHEW-UHFFFAOYSA-N	tetraoxidoferrate(VI)	tetraoxidoferrate(2-)	FeO4(2-)				gmelin	2055;	;formula	FeO4;	;molbase	18
chebi:131722				sulfaperin		Anastaf	264.305	sulfaperinum	Avissul	C=1(C=CC(=CC1)N)S(NC=2N=CC(=CN2)C)(=O)=O	Chemiopen	InChI=1S/C11H12N4O2S/c1-8-6-13-11(14-7-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)	4-amino-N-(5-methyl-2-pyrimidinyl)benzenesulfonamide	DZQVFHSCSRACSX-UHFFFAOYSA-N	Durisan	isosulfamerazine	sulfaperina	sulfaperin	Demosulfan	C11H12N4O2S	methylsulfadiazine	Archisulfa	5-methylsulfadiazine	2-(p-aminobenzenesulfonamido)-5-methylpyrimidine	4-amino-N-(5-methylpyrimidin-2-yl)benzenesulfonamide	2-(sulfanilamido)-5-methylpyrimidine	N(1)-(5-methyl-2-pyrimidinyl)sulfanilamide		chebi:87228		wikipedia	Sulfaperin;	;kegg	D07240;	;formula	C11H12N4O2S;	;cas	599-88-2;	;patent	US2407966;	;pmid	13998307	14456012	22279018;	;reaxys	249118
chebi:92836				2-[(4-methoxyphenyl)methylthio]-6-methyl-1H-pyrimidin-4-one		C13H14N2O2S	InChI=1S/C13H14N2O2S/c1-9-7-12(16)15-13(14-9)18-8-10-3-5-11(17-2)6-4-10/h3-7H,8H2,1-2H3,(H,14,15,16)	CC1=CC(=O)N=C(N1)SCC2=CC=C(C=C2)OC	262.329	XMFWHLZTTUUQHL-UHFFFAOYSA-N		chebi:51683		lincs	LSM-3060;	;formula	C13H14N2O2S
chebi:81656				2-Chloro-5-methylmaleylacetate		InChI=1S/C7H7ClO5/c1-3(6(10)11)5(9)2-4(8)7(12)13/h2-3H,1H3,(H,10,11)(H,12,13)/b4-2+	KECVAQLNZFMLLN-DUXPYHPUSA-N	206.58000	CC(C(O)=O)C(=O)\\C=C(\\Cl)C(O)=O	C7H7ClO5		chebi:25754		kegg	C18305;	;formula	C7H7ClO5
chebi:59917				4-O-phosphohygromycin B(1+)		4-O-phosphohygromycin B	C20H39N3O16P	608.50790	InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6?,7+,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18-,19+,20-/m1/s1	C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1OP([O-])([O-])=O	(1R,2S,3R,5S,6R)-3-azaniumyl-2-hydroxy-5-(methylazaniumyl)-6-(phosphononatooxy)cyclohexyl O-6-azaniumyl-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranoside	SYTZKXOAVUXHFS-DMVNDESQSA-O				formula	C20H39N3O16P
chebi:115275				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4	C27H34N4O5S2	558.716	InChI=1S/C27H34N4O5S2/c1-19-15-31(17-26-28-12-13-37-26)20(2)18-36-24-14-21(29-38(33,34)22-8-6-5-7-9-22)10-11-23(24)27(32)30(3)16-25(19)35-4/h5-14,19-20,25,29H,15-18H2,1-4H3/t19-,20+,25-/m0/s1	DFOOTVJERHUVDB-DFIYOIEZSA-N		chebi:24995		lincs	LSM-26732;	;formula	C27H34N4O5S2
chebi:120749				4-(3-hydroxyphenyl)-1-(2-oxolanylmethyl)-4H-pyridine-3,5-dicarboxylic acid dimethyl ester		HJIWXKDTUCXAKG-UHFFFAOYSA-N	373.400	COC(=O)C1=CN(C=C(C1C2=CC(=CC=C2)O)C(=O)OC)CC3CCCO3	C20H23NO6	InChI=1S/C20H23NO6/c1-25-19(23)16-11-21(10-15-7-4-8-27-15)12-17(20(24)26-2)18(16)13-5-3-6-14(22)9-13/h3,5-6,9,11-12,15,18,22H,4,7-8,10H2,1-2H3				lincs	LSM-32191;	;formula	C20H23NO6
chebi:70139				Agminoside B		C83H130O47	InChI=1S/C83H130O47/c1-14-29-51(30-27-25-23-21-19-17-15-16-18-20-22-24-26-28-31-106-33-58(77(104)105)112-44(7)90)119-80-72(129-79-65(103)70(115-47(10)93)67(113-45(8)91)55(123-79)36-109-41(4)87)64(102)66(52(32-84)120-80)126-82-75(118-50(13)96)74(117-49(12)95)69(57(125-82)38-111-43(6)89)127-83-76(73(116-48(11)94)68(114-46(9)92)56(124-83)37-110-42(5)88)130-81-71(62(100)60(98)54(122-81)35-108-40(3)86)128-78-63(101)61(99)59(97)53(121-78)34-107-39(2)85/h51-76,78-84,97-103H,14-38H2,1-13H3,(H,104,105)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63-,64+,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75-,76-,78+,79+,80-,81+,82+,83+/m1/s1	[H][C@@]1(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1O[C@@]1([H])[C@@H](O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)O[C@]1([H])[C@@H](COC(C)=O)O[C@@H](O[C@]2([H])[C@@H](CO)O[C@@H](O[C@H](CCC)CCCCCCCCCCCCCCCCOC[C@@H](OC(C)=O)C(O)=O)[C@]([H])(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O)[C@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O	HQHWXYHGCAUTOG-ZEMMNMBOSA-N	1879.89210				pmid	21087018;	;formula	C83H130O47
chebi:92483				4-[2-[[(3-fluorophenyl)-oxomethyl]amino]ethylamino]-1-piperidinecarboxylic acid ethyl ester		337.390	C17H24FN3O3	InChI=1S/C17H24FN3O3/c1-2-24-17(23)21-10-6-15(7-11-21)19-8-9-20-16(22)13-4-3-5-14(18)12-13/h3-5,12,15,19H,2,6-11H2,1H3,(H,20,22)	VZWNZOWARCSQMF-UHFFFAOYSA-N	CCOC(=O)N1CCC(CC1)NCCNC(=O)C2=CC(=CC=C2)F				lincs	LSM-2603;	;formula	C17H24FN3O3
chebi:79832				3beta-Fluoro-5alpha-androstan-17beta-ol		C19H31FO	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](F)CC[C@]34C)[C@@H]1CC[C@@H]2O	294.44720	DKYZAPZHDVDDSJ-YSZCXEEOSA-N	InChI=1S/C19H31FO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1				kegg	C15330;	;formula	C19H31FO
chebi:36301				ferroheme o		HEME O	FISPASSVCDRERW-ARQJTVBPSA-L	[3,3'-{7-ethenyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)}dipropanoato(2-)]iron	838.85400	C49H58FeN4O5	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@H](O)c1c(C)c2C=C3C(C)=C(CCC(O)=O)C4=[N+]3[Fe--]35n2c1C=C1C(C)=C(C=C)C(C=c2c(C)c(CCC(O)=O)c(=C4)n32)=[N+]51	InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1		chebi:24480		pdbechem	HEO;	;gmelin	703238;	;reaxys	5374859;	;formula	C49H58FeN4O5
chebi:33995				(1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene		451.495	N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1C=Cc2ccccc2[C@H]1O)C(=O)NCC(O)=O)C(O)=O	C20H25N3O7S	(1R)-Hydroxy-(2R)-glutathionyl-1,2-dihydronaphthalene	HBBDHJOSZGOTBV-OIPACUDHSA-N	InChI=1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(24)23-14(19(28)22-9-17(25)26)10-31-15-7-5-11-3-1-2-4-12(11)18(15)27/h1-5,7,13-15,18,27H,6,8-10,21H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)/t13-,14-,15+,18+/m0/s1		chebi:16670		kegg	C14791;	;formula	C20H25N3O7S
chebi:82259				Norbormide		DNTHHIVFNQZZRD-RQZHXJHFSA-N	OC(C1=CC2C3C(C1C2=C(c1ccccc1)c1ccccn1)C(=O)NC3=O)(c1ccccc1)c1ccccn1	511.56990	C33H25N3O3	InChI=1S/C33H25N3O3/c37-31-28-22-19-23(33(39,21-13-5-2-6-14-21)25-16-8-10-18-35-25)29(30(28)32(38)36-31)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-34-24/h1-19,22,28-30,39H,(H,36,37,38)/b27-26-				cas	991-42-4;	;kegg	C19139;	;formula	C33H25N3O3
chebi:124658				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3CCC3	InChI=1S/C21H28N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,10-11,14,16-19,24H,5,8-9,12-13H2,1H3,(H,22,25)(H,23,26)/t14-,17-,18-,19+/m1/s1	372.459	DRBUEWBLJCFPHK-AXUOBQJMSA-N	C21H28N2O4				lincs	LSM-36100;	;formula	C21H28N2O4
chebi:97312				N-[(1R,3R,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C29H26F2N2O7	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=C(C=CC(=C6)F)F	InChI=1S/C29H26F2N2O7/c30-17-2-4-22(31)16(7-17)12-32-27(35)11-19-10-21-20-9-18(3-6-23(20)40-28(21)26(13-34)39-19)33-29(36)15-1-5-24-25(8-15)38-14-37-24/h1-9,19,21,26,28,34H,10-14H2,(H,32,35)(H,33,36)/t19-,21+,26-,28-/m1/s1	552.524	JRAPIMFHFBSUKE-ZAESVHBDSA-N				lincs	LSM-8691;	;formula	C29H26F2N2O7
chebi:118563				N-[(2R,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide		COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3	NCDVBILORYBSFZ-PUHATCMVSA-N	472.556	C24H28N2O6S	InChI=1S/C24H28N2O6S/c1-31-19-6-9-21(10-7-19)33(29,30)25-22-11-8-20(32-23(22)16-27)14-24(28)26-13-12-17-4-2-3-5-18(17)15-26/h2-11,20,22-23,25,27H,12-16H2,1H3/t20-,22+,23+/m1/s1				lincs	LSM-30012;	;formula	C24H28N2O6S
chebi:58346				2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate		184.10310	[H]C(=O)\\C=C\\C(C([O-])=O)=C(\\O)C([O-])=O	2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate(2-)	C7H4O6	2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate dianion	QTJJMXJJLLAWNP-OMUGJNSGSA-L	InChI=1S/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b2-1+,5-4-	2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioate		chebi:28965		formula	C7H4O6
chebi:97207				(2R,3S,4R)-2-cyano-N-(4-fluorophenyl)-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidine-1-carboxamide		OSGUSCSJMGIYLG-FKBYEOEOSA-N	C23H19FN4O2	C1=CC(=CN=C1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@H]3C#N)C(=O)NC4=CC=C(C=C4)F)CO	InChI=1S/C23H19FN4O2/c24-18-7-9-19(10-8-18)27-23(30)28-20(12-25)22(21(28)14-29)16-5-3-15(4-6-16)17-2-1-11-26-13-17/h1-11,13,20-22,29H,14H2,(H,27,30)/t20-,21-,22-/m0/s1	402.422				lincs	LSM-8586;	;formula	C23H19FN4O2
chebi:102567				N-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-1,3-benzodioxole-5-carboxamide		C22H25ClN2O7S	496.963	WVRHSCPXBJSNMQ-CDXJDZJCSA-N	InChI=1S/C22H25ClN2O7S/c23-15-2-5-17(6-3-15)33(28,29)25-18-7-4-16(32-21(18)12-26)9-10-24-22(27)14-1-8-19-20(11-14)31-13-30-19/h1-3,5-6,8,11,16,18,21,25-26H,4,7,9-10,12-13H2,(H,24,27)/t16-,18+,21-/m0/s1	C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)C2=CC3=C(C=C2)OCO3)CO)NS(=O)(=O)C4=CC=C(C=C4)Cl				lincs	LSM-13914;	;formula	C22H25ClN2O7S
chebi:36642				glycohexaosylceramide		glycohexaosylceramides		chebi:36520		formula	
chebi:133121				5alpha-pregnane-3beta,20alpha-diol disulfate(2-)		InChI=1S/C21H36O8S2/c1-13(28-30(22,23)24)17-6-7-18-16-5-4-14-12-15(29-31(25,26)27)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19H,4-12H2,1-3H3,(H,22,23,24)(H,25,26,27)/p-2/t13-,14-,15-,16-,17+,18-,19-,20-,21+/m0/s1	(3beta,5alpha,20S)-pregnane-3,20-diyl disulfate	C21H34O8S2	(20S)-5alpha-pregnane-3beta,20-diyl disulfate	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)OS([O-])(=O)=O)[H])[H])(CC[C@]4([H])[C@@H](OS([O-])(=O)=O)C)[H])C)[H])C	LSQGWMYMIHQKSA-ZVPCKFNKSA-L	478.623		chebi:133118		formula	C21H34O8S2
chebi:127439				N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylmethanesulfonamide		C18H28N2O4S	XIPGPWYGMVQVNH-JZXOWHBKSA-N	InChI=1S/C18H28N2O4S/c1-5-17(22)20-15(11-19(13(2)3)25(4,23)24)18(16(20)12-21)14-9-7-6-8-10-14/h6-10,13,15-16,18,21H,5,11-12H2,1-4H3/t15-,16+,18-/m0/s1	CCC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C(C)C)S(=O)(=O)C	368.493				lincs	LSM-38997;	;formula	C18H28N2O4S
chebi:61578				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[beta-D-GlcNAc-(1->6)]-D-GalNAc		2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galactopyranose	beta-D-GlcNAc-(1->6)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)]-D-GlcNAc	HQAKEQYJAQRGME-ZKDPMOARSA-N	C33H55N3O24	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)OC(O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	2-acetamido-2-deoxy-beta-D-glucosyl-(1->6)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactosyl-(1->3)]-2-acetamido-2-deoxy-D-galactose	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[beta-D-GlcpNAc-(1->6)]-D-GalpNAc	InChI=1S/C33H55N3O24/c1-9(40)34-17-12(43)4-33(32(52)53,59-27(17)20(45)13(44)5-37)60-28-22(47)15(7-39)57-31(25(28)50)58-26-19(36-11(3)42)29(51)55-16(23(26)48)8-54-30-18(35-10(2)41)24(49)21(46)14(6-38)56-30/h12-31,37-39,43-51H,4-8H2,1-3H3,(H,34,40)(H,35,41)(H,36,42)(H,52,53)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+,28-,29?,30+,31-,33-/m0/s1	877.79550	NeuAc(alpha2-3)Gal(beta1-3)[GlcNAc(beta1-6)]GalNAc	(Gal)1 (GalNAc)1 (GlcNAc)1 (Neu5Ac)1				kegg	G01186;	;pmid	9405387;	;formula	C33H55N3O24
chebi:132258				(2E,5E)-tetradecadienoyl-CoA		trans,trans-2,5-tetradecadienoyl-CoA	trans,trans-tetradeca-2,5-dienoyl-coenzyme A	C35H58N7O17P3S	(2E,5E)-tetradeca-2,5-dienoyl-CoA	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)/C=C/C/C=C/CCCCCCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	(2E,5E)-tetradecadienoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E,5E)-tetradeca-2,5-dienoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	trans,trans-tetradeca-2,5-dienoyl-CoA	(2E,5E)-tetradeca-2,5-dienoyl-coenzyme A	InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,14-15,22-24,28-30,34,45-46H,4-10,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b12-11+,15-14+/t24-,28-,29-,30+,34-/m1/s1	JVEFYXPCQBMMAA-DPXGSKNSSA-N	973.860		chebi:33184	chebi:51006		pmid	15466478;	;formula	C35H58N7O17P3S
chebi:4221				D-Ornithine hydrochloride		Cl.NCCC[C@@H](N)C(O)=O	InChI=1S/C5H12N2O2.ClH/c6-3-1-2-4(7)5(8)9;/h4H,1-3,6-7H2,(H,8,9);1H/t4-;/m1./s1	GGTYBZJRPHEQDG-PGMHMLKASA-N	C5H12N2O2.HCl	D-Ornithine hydrochloride				cas	16682-12-5;	;kegg	C11320;	;formula	C5H12N2O2.HCl
chebi:126788				N-[[(4R,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide		C25H36N2O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4CCC4)[C@H](C)CO	476.631	OORKZMYQCAZRNE-PMAPCBKXSA-N	InChI=1S/C25H36N2O5S/c1-17-14-27(18(2)16-28)33(30,31)24-12-11-21(19-7-4-5-8-19)13-22(24)32-23(17)15-26(3)25(29)20-9-6-10-20/h7,11-13,17-18,20,23,28H,4-6,8-10,14-16H2,1-3H3/t17-,18-,23-/m1/s1		chebi:35618		lincs	LSM-38351;	;formula	C25H36N2O5S
chebi:73039				O-octanoylcarnitine		CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	CXTATJFJDMJMIY-UHFFFAOYSA-N	octanoylcarnitine	3-(octanoyloxy)-4-(trimethylammonio)butanoate	InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3	3-(octanoyloxy)-4-(trimethylazaniumyl)butanoate	C15H29NO4	287.39510		chebi:17387	chebi:87657		cas	3671-77-0;	;reaxys	4142987;	;formula	C15H29NO4;	;pmid	23315938
chebi:132805				beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-D-GlcpNAc		DLGJWSVWTWEWBJ-ZDLRKIOHSA-N	O1[C@@H]([C@H]([C@@H]([C@H](C1O)NC(C)=O)O[C@H]2[C@@H]([C@H](C=C(O2)C(O)=O)O)O)O)CO	3-(4-deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine	379.317	4-deoxy-beta-D-gluc-4-enuronosyl-(1->3)-N-acetyl-D-glucosamine	beta-D-4-deoxy-Delta(4)-GlcA-(1->3)-D-GlcNAc	C14H21NO11	InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9+,10+,11+,13?,14-/m0/s1		chebi:79020	chebi:63436		reaxys	20537829;	;formula	C14H21NO11;	;metacyc	CPD-13473
chebi:70223				dichotomine E		1-hydroxy-9H-beta-carboline-3-carboxylic acid	BQURACGVTWIJNT-UHFFFAOYSA-N	C12H8N2O3	InChI=1S/C12H8N2O3/c15-11-10-7(5-9(14-11)12(16)17)6-3-1-2-4-8(6)13-10/h1-5,13H,(H,14,15)(H,16,17)	228.20350	OC(=O)c1cc2c3ccccc3[nH]c2c(O)n1				pmid	21090796;	;formula	C12H8N2O3
chebi:78275				N(5)-hydroxy-L-ornithine zwitterion		InChI=1S/C5H12N2O3/c6-4(5(8)9)2-1-3-7-10/h4,7,10H,1-3,6H2,(H,8,9)/t4-/m0/s1	(2S)-2-azaniumyl-5-(hydroxyamino)pentanoate	OZMJDTPATROLQC-BYPYZUCNSA-N	[NH3+][C@@H](CCCNO)C([O-])=O	C5H12N2O3	148.16040	N(5)-hydroxy-L-ornithine				metacyc	CPD-11571;	;formula	C5H12N2O3;	;pmid	17900176
chebi:69704				1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)propane		4-[3-(2-hydroxy-4-methoxyphenyl)propyl]-2-methoxyphenol	288.33830	COc1ccc(CCCc2ccc(O)c(OC)c2)c(O)c1	UDWSABBWZXKLLQ-UHFFFAOYSA-N	InChI=1S/C17H20O4/c1-20-14-8-7-13(16(19)11-14)5-3-4-12-6-9-15(18)17(10-12)21-2/h6-11,18-19H,3-5H2,1-2H3	C17H20O4		chebi:25235		pmid	21919533;	;formula	C17H20O4;	;reaxys	6521737
chebi:101249				N-[(1R,3R,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		411.452	C22H25N3O5	IUZUJTQXZTXMFN-UKHYVGRKSA-N	InChI=1S/C22H25N3O5/c1-25(2)20(27)10-15-9-17-16-8-14(24-22(28)13-4-3-7-23-11-13)5-6-18(16)30-21(17)19(12-26)29-15/h3-8,11,15,17,19,21,26H,9-10,12H2,1-2H3,(H,24,28)/t15-,17+,19-,21-/m1/s1	CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CN=CC=C4				lincs	LSM-12617;	;formula	C22H25N3O5
chebi:107248				5-[2-(2-methoxyphenoxy)ethylthio]-1-(4-methylphenyl)tetrazole		InChI=1S/C17H18N4O2S/c1-13-7-9-14(10-8-13)21-17(18-19-20-21)24-12-11-23-16-6-4-3-5-15(16)22-2/h3-10H,11-12H2,1-2H3	RGMWPPZGWQMORH-UHFFFAOYSA-N	342.417	C17H18N4O2S	CC1=CC=C(C=C1)N2C(=NN=N2)SCCOC3=CC=CC=C3OC				lincs	LSM-18602;	;formula	C17H18N4O2S
chebi:122654				1-(2-methoxyphenyl)-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C	470.562	InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-21-11-10-18(12-19(21)24(30)29(3)14-23(16)33-5)27-25(31)28-20-8-6-7-9-22(20)32-4/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17+,23+/m0/s1	DUFFUDYVDPDMOF-YGKZAACZSA-N	C25H34N4O5		chebi:24995		lincs	LSM-34097;	;formula	C25H34N4O5
chebi:101462				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		ICZJHRYDJKYLQD-HOOSLVGPSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=N4	InChI=1S/C27H34N4O5/c1-17-14-31(27(34)22-7-5-6-12-28-22)18(2)16-36-23-13-20(29-25(32)19-8-9-19)10-11-21(23)26(33)30(3)15-24(17)35-4/h5-7,10-13,17-19,24H,8-9,14-16H2,1-4H3,(H,29,32)/t17-,18+,24+/m0/s1	C27H34N4O5	494.584		chebi:24995		lincs	LSM-12825;	;formula	C27H34N4O5
chebi:101564				(2S,3S,3aR,9bR)-N-(2,3-dihydro-1H-inden-2-yl)-3-(hydroxymethyl)-6-oxo-1-[oxo(2-pyrazinyl)methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C1[C@H]2[C@@H]([C@H](N([C@H]2C3=CC=CC(=O)N31)C(=O)C4=NC=CN=C4)C(=O)NC5CC6=CC=CC=C6C5)CO	UFMLPCAJUBVDJE-TWXAQOBRSA-N	C26H25N5O4	471.509	InChI=1S/C26H25N5O4/c32-14-19-18-13-30-21(6-3-7-22(30)33)23(18)31(26(35)20-12-27-8-9-28-20)24(19)25(34)29-17-10-15-4-1-2-5-16(15)11-17/h1-9,12,17-19,23-24,32H,10-11,13-14H2,(H,29,34)/t18-,19-,23+,24-/m0/s1		chebi:22475		lincs	LSM-12927;	;formula	C26H25N5O4
chebi:30816		chebi:27278	chebi:9933		vanillic acid		168.14672	InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)	Vanillic acid	WKOLLVMJNQIZCI-UHFFFAOYSA-N	4-Hydroxy-3-methoxybenzoic acid	COc1cc(ccc1O)C(O)=O	4-hydroxy-3-methoxybenzoic acid	C8H8O4		chebi:25389	chebi:25238		beilstein	2208364;	;pdbechem	VNL;	;kegg	C06672;	;hmdb	HMDB00484;	;gmelin	1472811;	;formula	C8H8O4;	;cas	121-34-6;	;drugbank	DB02130;	;ymdb	YMDB01802;	;pmid	24314059	20482617	24078147;	;knapsack	C00002682
chebi:33095				rubicene		C26H14	InChI=1S/C26H14/c1-3-9-17-15(7-1)19-11-5-13-22-24-18-10-4-2-8-16(18)20-12-6-14-21(26(20)24)23(17)25(19)22/h1-14H	FMKFBRKHHLWKDB-UHFFFAOYSA-N	326.38936	c1ccc2c(c1)c1cccc3c4c5ccccc5c5cccc(c2c13)c45	rubicene				cas	197-61-5;	;beilstein	1914846;	;formula	C26H14
chebi:75805				kaempferol 5-O-beta-L-glucopyranoside		448.37690	C21H20O11	InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)31-12-6-10(24)5-11-14(12)16(26)18(28)20(30-11)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m0/s1	3,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl beta-L-glucopyranoside	OC[C@@H]1O[C@H](Oc2cc(O)cc3oc(-c4ccc(O)cc4)c(O)c(=O)c23)[C@@H](O)[C@H](O)[C@H]1O	ZSDLSQASILNAAH-YGXKTJSJSA-N		chebi:28802		reaxys	1336740;	;formula	C21H20O11
chebi:119576				LSM-31022		472.599	C25H32N2O5S	BEUJQTDXAJTLJD-YYDVJCTNSA-N	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=CC=CC=C3)C)[C@H](C)CO	InChI=1S/C25H32N2O5S/c1-5-9-20-12-13-24-22(14-20)32-23(16-26(4)25(29)21-10-7-6-8-11-21)18(2)15-27(19(3)17-28)33(24,30)31/h5-14,18-19,23,28H,15-17H2,1-4H3/t18-,19+,23-/m0/s1		chebi:22702		lincs	LSM-31022;	;formula	C25H32N2O5S
chebi:104734				N-[[(3S,9S,10R)-16-[[4-(dimethylamino)-1-oxobutyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		C35H52N4O6	InChI=1S/C35H52N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-33(41)16-12-19-37(4)5)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)34(42)28-14-8-7-9-15-28/h7-9,14-15,17-18,21,25-27,32,40H,10-13,16,19-20,22-24H2,1-6H3,(H,36,41)/t25-,26-,27+,32-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	SDZYTDXKXKHZJE-BESNRVDSSA-N	624.812		chebi:24995		lincs	LSM-16097;	;formula	C35H52N4O6
chebi:5728				hirsutidin		InChI=1S/C18H16O7/c1-22-10-6-12(19)11-8-13(20)18(25-14(11)7-10)9-4-15(23-2)17(21)16(5-9)24-3/h4-8H,1-3H3,(H2-,19,20,21)/p+1	345.32280	C18H17O7	3,5-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-1-benzopyran-1-ium	JGPCLGHKWGCWNO-UHFFFAOYSA-O	COc1cc(O)c2cc(O)c([o+]c2c1)-c1cc(OC)c(O)c(OC)c1		chebi:16366		wikipedia	Hirsutidin;	;kegg	C08643;	;formula	C18H17O7;	;lipid_maps_instance	LMPK12010421;	;cas	4092-66-4;	;pmid	12628396;	;knapsack	C00006619;	;reaxys	6118726
chebi:82238				Cyometrinil		PYKLUAIDKVVEOS-UHFFFAOYSA-N	C10H7N3O	N#CCON=C(C#N)c1ccccc1	InChI=1S/C10H7N3O/c11-6-7-14-13-10(8-12)9-4-2-1-3-5-9/h1-5H,7H2	185.18210		chebi:18379		cas	78370-21-5;	;kegg	C19117;	;formula	C10H7N3O
chebi:27394		chebi:20924	chebi:4271		D-erythro-3-methylmalic acid		148.11402	D-erythro-3-Methylmalate	C5H8O5	(2R,3S)-3-Methylmalate	NPYQJIHHTGFBLN-STHAYSLISA-N	C[C@@H]([C@@H](O)C(O)=O)C(O)=O	InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1	(2R,3S)-3-methylmalic acid	(2R,3S)-2-hydroxy-3-methylbutanedioic acid		chebi:23948		beilstein	2413502;	;kegg	C06032;	;formula	C5H8O5
chebi:17811		chebi:19339	chebi:11435	chebi:900		2,4,6/3,5-pentahydroxycyclohexanone		2-inosose	VYEGBDHSGHXOGT-HYFGLKJPSA-N	O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O	C6H10O6	InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4+,5-	scyllo-inosose	scyllo-Inosose	2,4,6/3,5-Pentahydroxycyclohexanone	178.14000	2,4,6/3,5-pentahydroxycyclohexanone	2-Inosose		chebi:25881		cas	488-64-2;	;kegg	C00691;	;formula	C6H10O6
chebi:39624				1-methylcytosine		1-METHYLCYTOSINE	HWPZZUQOWRWFDB-UHFFFAOYSA-N	125.12860	Cn1ccc(N)nc1=O	InChI=1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)	C5H7N3O	4-amino-1-methylpyrimidin-2(1H)-one				pdbechem	1MC;	;formula	C5H7N3O;	;cas	1122-47-0;	;drugbank	DB04314;	;pmid	22770225;	;reaxys	117959
chebi:90100				(2R,4R)-rose oxide		(-)-trans-rose oxide	154.250	InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10+/m1/s1	CZCBTSFUTPZVKJ-ZJUUUORDSA-N	(-)-(2R,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran	C10H18O	C1CO[C@H](C[C@@H]1C)C=C(C)C	(2R,4R)-(-)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran	(2R,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran		chebi:90075		cas	5258-11-7;	;pmid	25911965	26126958;	;formula	C10H18O;	;reaxys	1680588
chebi:113619				1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		511.614	YWOLVGYTMULQAH-XLNZFTOWSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@H](C)CO	InChI=1S/C27H37N5O5/c1-17(2)28-26(35)29-21-11-12-23-22(13-21)25(34)32(19(4)16-33)14-18(3)24(37-23)15-31(5)27(36)30-20-9-7-6-8-10-20/h6-13,17-19,24,33H,14-16H2,1-5H3,(H,30,36)(H2,28,29,35)/t18-,19+,24+/m0/s1	C27H37N5O5				lincs	LSM-25051;	;formula	C27H37N5O5
chebi:48095		chebi:4119	chebi:47424		keto-D-fructose		D-(-)-fructose	180.15588	BJHIKXHVCXFQLS-UYFOZJQFSA-N	InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1	C6H12O6	OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO	D-Fructose	keto-D-fructose	D-(-)-levulose		chebi:15824	chebi:37723		beilstein	1239004	5732297;	;pdbechem	FUD;	;kegg	C10906	D00114;	;gmelin	185251;	;formula	180.15588	C6H12O6;	;cas	57-48-7;	;reaxys	1239004;	;knapsack	C00001117
chebi:94633				2-(tetradecylthio)acetic acid		InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16(17)18/h2-15H2,1H3,(H,17,18)	CCCCCCCCCCCCCCSCC(=O)O	C16H32O2S	IPBCWPPBAWQYOO-UHFFFAOYSA-N	288.491		chebi:59202		lincs	LSM-5584;	;formula	C16H32O2S
chebi:86601				D-glucuronic acid gamma-lactone		176.03208797599999	InChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2-,3?,4?,5?/m1/s1	(3R,3aR,6R,6aR)-2,3,6-tris(oxidanyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one	(3R,3aR,6R,6aR)-2,3,6-trihydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one	OGLCQHRZUSEXNB-WTIGBWCKSA-N	C6H8O6	O1C2C(OC(=O)[C@@H]2O)[C@@H](O)C1O				formula	C6H8O6
chebi:118087				N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]ethyl]-2-(4-morpholinyl)acetamide		488.501	InChI=1S/C22H31F3N4O5/c23-22(24,25)15-1-3-16(4-2-15)27-21(32)28-18-6-5-17(34-19(18)14-30)7-8-26-20(31)13-29-9-11-33-12-10-29/h1-4,17-19,30H,5-14H2,(H,26,31)(H2,27,28,32)/t17-,18-,19-/m0/s1	C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	C22H31F3N4O5	LVBUYUBXUUEMDY-FHWLQOOXSA-N		chebi:22475		lincs	LSM-29536;	;formula	C22H31F3N4O5
chebi:112672				2-[8-(6-amino-1H-benzimidazol-2-yl)octyl]-3H-benzimidazol-5-amine		C1=CC2=C(C=C1N)NC(=N2)CCCCCCCCC3=NC4=C(N3)C=C(C=C4)N	GTGKXQBMUAAJPI-UHFFFAOYSA-N	InChI=1S/C22H28N6/c23-15-9-11-17-19(13-15)27-21(25-17)7-5-3-1-2-4-6-8-22-26-18-12-10-16(24)14-20(18)28-22/h9-14H,1-8,23-24H2,(H,25,27)(H,26,28)	C22H28N6	376.499				lincs	LSM-24082;	;formula	C22H28N6
chebi:115328				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C24H35N3O5/c1-6-22(28)27-12-15(2)21(31-5)13-26(4)24(30)19-11-18(25-23(29)17-7-8-17)9-10-20(19)32-14-16(27)3/h9-11,15-17,21H,6-8,12-14H2,1-5H3,(H,25,29)/t15-,16+,21+/m1/s1	C24H35N3O5	445.553	CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@@H]1C)C)OC)C	FNRFWBTYLPGHMZ-XFQAVAEZSA-N		chebi:24995		lincs	LSM-26785;	;formula	C24H35N3O5
chebi:101972				N-[(2S,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		ADONDIFMYIEKMI-IEGUWTFLSA-N	InChI=1S/C24H32N2O7S/c1-17(13-26(18(2)15-27)34(29,30)20-8-6-5-7-9-20)23(31-4)14-25(3)24(28)19-10-11-21-22(12-19)33-16-32-21/h5-12,17-18,23,27H,13-16H2,1-4H3/t17-,18+,23-/m1/s1	492.587	C24H32N2O7S	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC		chebi:35358		lincs	LSM-13333;	;formula	C24H32N2O7S
chebi:65535				Buchapine		297.39140	3-(3-Methyl-2-butenyl)-3-(1,1-dimethyl-2-propenyl)-1,2,3,4-tetrahydro-2,4-quinolinedione	CC(C)=CCC1(C(=O)Nc2ccccc2C1=O)C(C)(C)C=C	LAXFAGHIJVQGNK-UHFFFAOYSA-N	InChI=1S/C19H23NO2/c1-6-18(4,5)19(12-11-13(2)3)16(21)14-9-7-8-10-15(14)20-17(19)22/h6-11H,1,12H2,2-5H3,(H,20,22)	C19H23NO2				pmid	8778237;	;formula	C19H23NO2
chebi:5583				gyromitrin		Gyromitrin	100.11920	N'-ethylidene-N-methylformohydrazide	C4H8N2O	Acetaldehyde methylformylhydrazone	acetaldehyde N-methyl-N-formylhydrazone	InChI=1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3	[H]C(C)=NN(C)C([H])=O	IMAGWKUTFZRWSB-UHFFFAOYSA-N	N'-ethylidene-N-methylformic hydrazide	formic acid 2-ethylidene-1-methylhydrazide		chebi:17478		cas	16568-02-8;	;beilstein	1922396;	;kegg	C08305;	;knapsack	C00001412;	;formula	C4H8N2O
chebi:98820				N-[(2R,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide		C34H34N4O6	CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@H](CC[C@@H](O4)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6)N(C3=O)C	COTLGVLRTBZUTQ-ZVAUBVARSA-N	594.658	InChI=1S/C34H34N4O6/c1-21-16-28(37-44-21)33(40)36-25-12-15-30-27(17-25)34(41)38(2)29-14-13-26(43-31(29)20-42-30)18-32(39)35-19-22-8-10-24(11-9-22)23-6-4-3-5-7-23/h3-12,15-17,26,29,31H,13-14,18-20H2,1-2H3,(H,35,39)(H,36,40)/t26-,29+,31+/m1/s1				lincs	LSM-10199;	;formula	C34H34N4O6
chebi:121238				4-[[2-(4-ethyl-3-oxo-2-morpholinyl)-1-oxoethyl]amino]benzoic acid ethyl ester		TVUCLNYPQZOOLY-UHFFFAOYSA-N	CCN1CCOC(C1=O)CC(=O)NC2=CC=C(C=C2)C(=O)OCC	InChI=1S/C17H22N2O5/c1-3-19-9-10-24-14(16(19)21)11-15(20)18-13-7-5-12(6-8-13)17(22)23-4-2/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,20)	C17H22N2O5	334.368		chebi:48470		lincs	LSM-32681;	;formula	C17H22N2O5
chebi:30471				dichloridodimethyltellurium		C2H6Cl2Te	InChI=1S/C2H6Cl2Te/c1-5(2,3)4/h1-2H3	[TeCl2Me2]	228.57444	dichloridodimethyltellurium	HXWAPSSWSLRONP-UHFFFAOYSA-N	C[Te](C)(Cl)Cl				beilstein	1731818;	;cas	24383-90-2;	;gmelin	558530;	;formula	C2H6Cl2Te;	;molbase	801
chebi:102330				N-[(1R,3S,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		InChI=1S/C27H30F2N2O6/c28-17-1-3-22(29)16(9-17)13-30-25(33)12-19-11-21-20-10-18(31-27(34)15-5-7-35-8-6-15)2-4-23(20)37-26(21)24(14-32)36-19/h1-4,9-10,15,19,21,24,26,32H,5-8,11-14H2,(H,30,33)(H,31,34)/t19-,21+,24+,26-/m0/s1	C27H30F2N2O6	516.535	UVPONYOZSFJNDG-RDCZCFFCSA-N	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=C(C=CC(=C5)F)F				lincs	LSM-13682;	;formula	C27H30F2N2O6
chebi:127044				[(3aR,4R,9bS)-8-(1-cyclohexenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-yl)methanone		446.539	C27H30N2O4	CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CCCCC4)C(=O)C5=CC6=C(C=C5)OCO6)CO	QJGLWAWSUWUBCM-CHZKFRDHSA-N	InChI=1S/C27H30N2O4/c1-28-22-9-7-18(17-5-3-2-4-6-17)13-21(22)26-20(23(28)15-30)11-12-29(26)27(31)19-8-10-24-25(14-19)33-16-32-24/h5,7-10,13-14,20,23,26,30H,2-4,6,11-12,15-16H2,1H3/t20-,23-,26-/m0/s1				lincs	LSM-38607;	;formula	C27H30N2O4
chebi:67124				alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol		YICVJJWZSQHMNK-ZPCVBDIESA-N	alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl decaprenyl diphosphate	alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-beta-D-galactopyranosyl-1-diphosphodecaprenol	alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-beta-D-galactopyranosyl decaprenyl diphosphate	C68H114O21P2	InChI=1S/C68H114O21P2/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-82-90(78,79)89-91(80,81)88-68-63(77)65(58(72)56(43-70)85-68)87-66-62(76)60(74)64(54(12)83-66)86-67-61(75)59(73)57(71)55(42-69)84-67/h22,24,26,28,30,32,34,36,38,40,54-77H,13-21,23,25,27,29,31,33,35,37,39,41-43H2,1-12H3,(H,78,79)(H,80,81)/t54-,55+,56+,57+,58-,59-,60-,61-,62+,63+,64-,65-,66-,67+,68-/m0/s1	alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Galp-1-diphosphodecaprenol	alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-1-O[({[(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-beta-D-galactopyranose	alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-beta-D-Gal-decaprenyl diphosphate	1329.56770	alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Galp-decaprenyl diphosphate	[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C	alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-beta-D-Gal-1-diphosphodecaprenol		chebi:26185		formula	C68H114O21P2
chebi:4465				Dexchlorpheniramine maleate		OC(=O)\\C=C/C(O)=O.CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1	DBAKFASWICGISY-DASCVMRKSA-N	Dexchlorpheniramine maleate	390.861	Polaramine (TN)	InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-;/m0./s1	C16H19ClN2.C4H4O4	D-Chlorpheniramine maleate				cas	2438-32-6;	;kegg	D00668	C07783;	;formula	C16H19ClN2.C4H4O4
chebi:45475		chebi:45472	chebi:35685		(2S)-butan-2-ol		2-BUTANOL	BTANRVKWQNVYAZ-BYPYZUCNSA-N	(S)-2-butanol	CC[C@H](C)O	(2S)-butan-2-ol	(S)-(+)-2-butanol	C4H10O	74.12160	InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m0/s1	(S)-butan-2-ol		chebi:35687		beilstein	1718763;	;cas	4221-99-2;	;pdbechem	SBT;	;gmelin	25655;	;formula	C4H10O	74.12160
chebi:98954				(2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile		C22H25N3OS	DBVJKEGLTFFIFT-NJDAHSKKSA-N	CCC1=CN=C(S1)N2[C@@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C4=CCCCC4)CO	379.520	InChI=1S/C22H25N3OS/c1-2-18-13-24-22(27-18)25-19(12-23)21(20(25)14-26)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h6,8-11,13,19-21,26H,2-5,7,14H2,1H3/t19-,20-,21-/m1/s1				lincs	LSM-10333;	;formula	C22H25N3OS
chebi:49034				D-methionine S-oxide		165.21178	InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m1/s1	(2R)-2-amino-4-(methylsulfinyl)butanoic acid	CS(=O)CC[C@@H](N)C(O)=O	QEFRNWWLZKMPFJ-CQIZIWTCSA-N	C5H11NO3S		chebi:49033		beilstein	1723793;	;formula	C5H11NO3S
chebi:114705				2-phenyl-5-thiophen-2-yl-3-pyrazolecarboxylic acid [2-(2-chloro-5-nitroanilino)-2-oxoethyl] ester		C1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=CS3)C(=O)OCC(=O)NC4=C(C=CC(=C4)[N+](=O)[O-])Cl	482.898	InChI=1S/C22H15ClN4O5S/c23-16-9-8-15(27(30)31)11-17(16)24-21(28)13-32-22(29)19-12-18(20-7-4-10-33-20)25-26(19)14-5-2-1-3-6-14/h1-12H,13H2,(H,24,28)	C22H15ClN4O5S	DAOPEHMXPXDRRF-UHFFFAOYSA-N				lincs	LSM-26167;	;formula	C22H15ClN4O5S
chebi:41928		chebi:33072	chebi:41924		3,4-dihydro-5-methylisoquinolinone		Cc1cccc2C(=O)NCCc12	5-methyl-3,4-dihydroisoquinolin-1(2H)-one	3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE	RLLZPXDJYADIEU-UHFFFAOYSA-N	161.20048	C10H11NO	InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)				beilstein	8200799;	;drugbank	DB03722;	;pdbechem	DHQ;	;formula	161.20048	C10H11NO
chebi:100509				2-[(2R,4aR,12aR)-8-[[anilino(oxo)methyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		C23H25N3O6	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4)CC(=O)O	InChI=1S/C23H25N3O6/c1-26-18-9-8-16(12-21(27)28)32-20(18)13-31-19-10-7-15(11-17(19)22(26)29)25-23(30)24-14-5-3-2-4-6-14/h2-7,10-11,16,18,20H,8-9,12-13H2,1H3,(H,27,28)(H2,24,25,30)/t16-,18-,20+/m1/s1	HJRBVKTVNLVVPO-POAQFYNOSA-N	439.462				lincs	LSM-11883;	;formula	C23H25N3O6
chebi:86378				(25R)-3beta-hydroxycholest-5-en-26-oic acid		C27H44O3	C[C@H](CCC[C@@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18-,20+,21+,22-,23+,24+,26+,27-/m1/s1	WVXOMPRLWLXFAP-KQOPCUSDSA-N	416.63650	(25R)-3beta-hydroxycholest-5-en-26-oic acid		chebi:81014		reaxys	10043381;	;formula	C27H44O3
chebi:95577				N-[[(4R,5R)-8-[2-(4-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		AHLJWBISIVXZIU-GGUMNFRJSA-N	C25H29FN2O5S	InChI=1S/C25H29FN2O5S/c1-17-14-28(18(2)16-29)34(31,32)25-12-9-21(6-5-20-7-10-22(26)11-8-20)13-23(25)33-24(17)15-27(4)19(3)30/h7-13,17-18,24,29H,14-16H2,1-4H3/t17-,18-,24+/m1/s1	488.574	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)F)O[C@H]1CN(C)C(=O)C)[C@H](C)CO				lincs	LSM-6956;	;formula	C25H29FN2O5S
chebi:79422				1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(2,3,4,6-tetramethoxyphenyl)-2-propen-1-one		(2E)-1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(2,3,4,6-tetramethoxyphenyl)prop-2-en-1-one	InChI=1S/C23H28O10/c1-26-14-11-15(27-2)19(29-4)18(28-3)12(14)9-10-13(24)16-17(25)21(31-6)23(33-8)22(32-7)20(16)30-5/h9-11,25H,1-8H3/b10-9+	HPTDGVAHRUTYLD-MDZDMXLPSA-N	COc1cc(OC)c(\\C=C\\C(=O)c2c(O)c(OC)c(OC)c(OC)c2OC)c(OC)c1OC	464.46240	C23H28O10		chebi:23086	chebi:51683		kegg	C14895;	;formula	C23H28O10
chebi:43809				(1R)-3-methyl-1-\{[N-(morpholin-4-ylcarbonyl)-3-(1-naphthyl)-D-alanyl]amino\}butylboronic acid		[H]OB(O[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c2c([H])c([H])c([H])c([H])c12)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	C23H32BN3O5	441.32840	InChI=1S/C23H32BN3O5/c1-16(2)14-21(24(30)31)26-22(28)20(25-23(29)27-10-12-32-13-11-27)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16,20-21,30-31H,10-15H2,1-2H3,(H,25,29)(H,26,28)/t20-,21+/m1/s1	[(1R)-3-methyl-1-({(2R)-2-[(morpholin-4-ylcarbonyl)amino]-3-naphthalen-1-ylpropanoyl}amino)butyl]boronic acid (non-preferred name)	(1R)-3-METHYL-1-{[N-(MORPHOLIN-4-YLCARBONYL)-3-(1-NAPHTHYL)-D-ALANYL]AMINO}BUTYLBORONIC ACID	MQMHIOPMTAJOHV-RTWAWAEBSA-N		chebi:38269		pdbechem	M1N;	;formula	C23H32BN3O5
chebi:100939				(3R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		598.714	OLAATLBQFXJPIK-ACXULAKISA-N	C33H34N4O5S	InChI=1S/C33H34N4O5S/c1-33(2,3)43(40)37-19-25-17-26(32(39)35-18-21-7-8-28-29(15-21)42-20-41-28)36-31(30(25)27(37)11-14-38)24-6-4-5-23(16-24)22-9-12-34-13-10-22/h4-10,12-13,15-17,27,38H,11,14,18-20H2,1-3H3,(H,35,39)/t27-,43-/m1/s1	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=NC=C4)C(=O)NCC5=CC6=C(C=C5)OCO6				lincs	LSM-12312;	;formula	C33H34N4O5S
chebi:92113				5-[[[(tert-butylamino)-sulfanylidenemethyl]hydrazinylidene]methyl]-1-(2,4-difluorophenyl)-4-pyrazolecarboxylic acid methyl ester		395.429	InChI=1S/C17H19F2N5O2S/c1-17(2,3)22-16(27)23-20-9-14-11(15(25)26-4)8-21-24(14)13-6-5-10(18)7-12(13)19/h5-9H,1-4H3,(H2,22,23,27)	C17H19F2N5O2S	CC(C)(C)NC(=S)NN=CC1=C(C=NN1C2=C(C=C(C=C2)F)F)C(=O)OC	CYNLZIBKERMMOA-UHFFFAOYSA-N				lincs	LSM-2114;	;formula	C17H19F2N5O2S
chebi:124622				N-[(2R,3S,6R)-6-[2-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(3-pyridinyl)acetamide		431.486	InChI=1S/C21H29N5O5/c1-13-20(14(2)31-26-13)25-21(29)23-9-7-16-5-6-17(18(12-27)30-16)24-19(28)10-15-4-3-8-22-11-15/h3-4,8,11,16-18,27H,5-7,9-10,12H2,1-2H3,(H,24,28)(H2,23,25,29)/t16-,17+,18+/m1/s1	CC1=C(C(=NO1)C)NC(=O)NCC[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)CC3=CN=CC=C3	LEDFMEUSPBTDMF-SQNIBIBYSA-N	C21H29N5O5				lincs	LSM-36064;	;formula	C21H29N5O5
chebi:111891				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C24H39N3O6S/c1-17-13-27(14-19-8-10-32-11-9-19)18(2)16-33-22-7-6-20(25-34(5,29)30)12-21(22)24(28)26(3)15-23(17)31-4/h6-7,12,17-19,23,25H,8-11,13-16H2,1-5H3/t17-,18-,23+/m1/s1	497.650	PYPATSURXBWVGX-PNCHPQGNSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CCOCC3	C24H39N3O6S		chebi:24995		lincs	LSM-23304;	;formula	C24H39N3O6S
chebi:116357				5-(2-oxolanylmethylamino)-2-thiophen-2-yl-4-oxazolecarbonitrile		C13H13N3O2S	InChI=1S/C13H13N3O2S/c14-7-10-12(15-8-9-3-1-5-17-9)18-13(16-10)11-4-2-6-19-11/h2,4,6,9,15H,1,3,5,8H2	AIPQAXWNBFJZCQ-UHFFFAOYSA-N	C1CC(OC1)CNC2=C(N=C(O2)C3=CC=CS3)C#N	275.328				lincs	LSM-27811;	;formula	C13H13N3O2S
chebi:119141				1-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-[4-(trifluoromethyl)phenyl]urea		C21H26F3N3O4	441.445	InChI=1S/C21H26F3N3O4/c22-21(23,24)14-4-6-15(7-5-14)25-20(30)26-17-9-8-16(31-18(17)13-28)12-19(29)27-10-2-1-3-11-27/h4-9,16-18,28H,1-3,10-13H2,(H2,25,26,30)/t16-,17-,18-/m0/s1	C1CCN(CC1)C(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	WYLNQZCZILOHII-BZSNNMDCSA-N				lincs	LSM-30590;	;formula	C21H26F3N3O4
chebi:51035				R-epinastine		249.31040	9,(13bR)-dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine	InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)/t15-/m0/s1	C16H15N3	WHWZLSFABNNENI-HNNXBMFYSA-N	[H][C@@]12CN=C(N)N1c1ccccc1Cc1ccccc21		chebi:51032		beilstein	4354563;	;drugbank	DB00751;	;formula	C16H15N3
chebi:75865				D-glucosaminic acid 6-phosphate		2-amino-2-deoxy-6-O-phosphono-D-gluconic acid	JZTCDGMXXSOZRP-TXICZTDVSA-N	275.15040	C6H14NO9P	N[C@H]([C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C(O)=O	6-phospho-2-amino-2-deoxy-D-gluconic acid	(3R,4S,5R)-3,4,5-trihydroxy-6-(phosphonooxy)-D-norleucine	InChI=1S/C6H14NO9P/c7-3(6(11)12)5(10)4(9)2(8)1-16-17(13,14)15/h2-5,8-10H,1,7H2,(H,11,12)(H2,13,14,15)/t2-,3-,4-,5-/m1/s1		chebi:33772		metacyc	CPD-15586;	;formula	C6H14NO9P;	;reaxys	2508530
chebi:72398				lysophosphatidylethanolamine zwitterion 24:2		lysophosphatidylethanolamine (24:2)	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	C29H55NO7P	560.7262	LPE(24:2)	LPE 24:2		chebi:67274		formula	C29H55NO7P
chebi:7563				N-nicotinoylglycine		Nicotinuric acid	Nicotinurate	Nicotinylglycine	180.16070	C8H8N2O3	Nicotinoylglycine	ZBSGKPYXQINNGF-UHFFFAOYSA-N	N-(Pyridin-3-ylcarbonyl)glycine	N-Nicotinylglycine	OC(=O)CNC(=O)c1cccnc1	InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)		chebi:16180		cas	583-08-4;	;kegg	C05380;	;hmdb	HMDB03269;	;formula	C8H8N2O3;	;beilstein	8859;	;pmid	7866544	3243933	16193536	14745162	15620531	699281	20853461	22770225;	;reaxys	8859
chebi:58914				all-trans-polyprenyl diphosphate(3-)		an all-trans-polyprenyl diphosphate	HO7P2(C5H8)n	all-trans-polyprenyl diphosphate trianion	alpha-(3-methylbut-2-en-1-yl)-omega-{[hydroxy(phosphonatooxy)phosphinato]oxy}poly[(2E)-2-methylbut-2-ene-1,4-diyl]				formula	HO7P2(C5H8)n
chebi:106831				N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C31H51N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h15-16,18,22-25,29,35H,7-14,17,19-21H2,1-6H3/t22-,23+,24+,29-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3	545.755	C31H51N3O5	QUSLWNNTNFDPAB-CAFXQFFASA-N		chebi:24995		lincs	LSM-18186;	;formula	C31H51N3O5
chebi:125263				8-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid methyl ester		C17H23BrN2O4	CCASMBRFLQRLFT-UHFFFAOYSA-N	COC1=C(C=C(C=C1)Br)C=NNC(=O)CCCCCCC(=O)OC	InChI=1S/C17H23BrN2O4/c1-23-15-10-9-14(18)11-13(15)12-19-20-16(21)7-5-3-4-6-8-17(22)24-2/h9-12H,3-8H2,1-2H3,(H,20,21)	399.280		chebi:51683		lincs	LSM-36733;	;formula	C17H23BrN2O4
chebi:86398				2-[(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl]-sn-glycerol		InChI=1S/C23H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h3-4,6-7,9-10,12-13,15-16,22,24-25H,2,5,8,11,14,17-21H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-	376.52950	C23H36O4	1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OC(CO)CO	2-eicosapentaenoyl-glycerol	IXSYVBCFIGEECR-JLNKQSITSA-N	MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)		chebi:86397	chebi:17389		hmdb	HMDB11550;	;formula	C23H36O4;	;lipid_maps_instance	LMGL01010026
chebi:117771				4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		SBFFLWUBRLNFSF-OYSWMMLKSA-N	InChI=1S/C28H48N4O5/c1-20-18-32(21(2)19-33)28(35)24-16-23(30-27(34)11-9-14-31(5)6)12-13-25(24)37-22(3)10-7-8-15-36-26(20)17-29-4/h12-13,16,20-22,26,29,33H,7-11,14-15,17-19H2,1-6H3,(H,30,34)/t20-,21-,22-,26+/m0/s1	C28H48N4O5	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CNC	520.706		chebi:24995		lincs	LSM-29220;	;formula	C28H48N4O5
chebi:107560				1-(4-methoxyphenyl)-3-[[oxo(thiophen-2-yl)methyl]amino]thiourea		307.394	COC1=CC=C(C=C1)NC(=S)NNC(=O)C2=CC=CS2	CDMJIFSWLUXAQT-UHFFFAOYSA-N	InChI=1S/C13H13N3O2S2/c1-18-10-6-4-9(5-7-10)14-13(19)16-15-12(17)11-3-2-8-20-11/h2-8H,1H3,(H,15,17)(H2,14,16,19)	C13H13N3O2S2		chebi:51683		lincs	LSM-18916;	;formula	C13H13N3O2S2
chebi:75745				alpha-D-arabinopyranoside		C5H9O5R	O[C@@H]1CO[C@H](O[*])[C@@H](O)[C@@H]1O	149.12200	alpha-D-arabinopyranosides				formula	C5H9O5R
chebi:66883				alpha-Tyvp-(1->3)-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp		C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@@H](O)C[C@@H]1O	C24H42O18	3,6-dideoxy-alpha-D-arabino-hexopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranose	618.57950	alpha-Tyv-(1->3)-alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal	InChI=1S/C24H42O18/c1-6-8(27)3-9(28)22(36-6)41-20-13(30)11(5-26)39-24(17(20)34)40-18-7(2)37-23(15(32)14(18)31)42-19-12(29)10(4-25)38-21(35)16(19)33/h6-35H,3-5H2,1-2H3/t6-,7+,8+,9+,10-,11-,12+,13-,14+,15-,16-,17+,18+,19+,20+,21+,22-,23+,24-/m1/s1	KBKKKSLORYFXSB-WWXSKWTJSA-N	Tyvalpha1-3Manalpha1-4Rhaalpha1-3Galalpha	3,6-dideoxy-alpha-D-arabino-hexopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranose				pmid	17558551;	;formula	C24H42O18
chebi:92081				5-(3-pyridinyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one		C18H13N3O	IQNTXIMXKCURDC-UHFFFAOYSA-N	C1=CC(=CN=C1)C2=CC3=C(C=C2)NC(=O)C3=CC4=CC=CN4	InChI=1S/C18H13N3O/c22-18-16(10-14-4-2-8-20-14)15-9-12(5-6-17(15)21-18)13-3-1-7-19-11-13/h1-11,20H,(H,21,22)	287.316				lincs	LSM-2077;	;formula	C18H13N3O
chebi:81685				L-Ascorbic acid-2-glucoside		338.26470	OC[C@H](O)[C@H]1OC(=O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O	InChI=1S/C12H18O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,9,12-19H,1-2H2/t3-,4+,5+,6-,7+,9+,12+/m0/s1	MLSJBGYKDYSOAE-DCWMUDTNSA-N	AA-2G	C12H18O11				cas	129499-78-1;	;kegg	C18339;	;formula	C12H18O11
chebi:112485				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		500.635	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@H](C)CO	C26H40N6O4	InChI=1S/C26H40N6O4/c1-19-13-32(20(2)17-33)26(34)6-5-9-31-15-22(27-28-31)18-36-25(19)16-29(3)14-21-7-8-23-24(12-21)35-11-10-30(23)4/h7-8,12,15,19-20,25,33H,5-6,9-11,13-14,16-18H2,1-4H3/t19-,20-,25-/m1/s1	VRVGAAPGNIASDT-UMEGOILYSA-N		chebi:24995		lincs	LSM-23897;	;formula	C26H40N6O4
chebi:17664		chebi:66885		alkylaminium		alkylaminium cation	an alkylamine	H3NR	alkylamine cation	[NH3+][*]	alkylaminium(1+)		chebi:65296		pmid	9989229;	;formula	H3NR;	;metacyc	Alkylamines
chebi:18379		chebi:13212	chebi:7584	chebi:25547	chebi:13660	chebi:13426		nitrile		26.01740	[*]C#N	R-CN	Nitrile	nitriles	nitrilos	CNR	a nitrile	nitrile	Nitril				kegg	C00726;	;formula	CNR
chebi:66145				kidjoranin-3-O-beta-digitoxopyranoside		C36H48O10	[H][C@@]1(C[C@H](O)[C@H](O)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]1(O)[C@]2([H])C[C@@H](OC(=O)\\C=C\\c2ccccc2)[C@]2(C)[C@@](O)(CC[C@]12O)C(C)=O	Kidjoranin glycoside	(3beta,12beta,14beta,17alpha)-3-[(2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3-phenylprop-2-enoate	640.76030	InChI=1S/C36H48O10/c1-21-31(40)26(38)19-30(44-21)45-25-13-14-32(3)24(18-25)12-15-35(42)27(32)20-28(46-29(39)11-10-23-8-6-5-7-9-23)33(4)34(41,22(2)37)16-17-36(33,35)43/h5-12,21,25-28,30-31,38,40-43H,13-20H2,1-4H3/b11-10+/t21-,25+,26+,27-,28-,30+,31-,32+,33-,34-,35+,36-/m1/s1	PIWUFWOLNMAXSJ-WAHAIZDPSA-N		chebi:36087	chebi:51867		reaxys	15851977;	;formula	C36H48O10;	;pmid	18401845
chebi:88010				ethyl violet		C.I. Basic Violet 4	basic violet 4	C1(=C(C2=CC=C(C=C2)N(CC)CC)C3=CC=C(C=C3)N(CC)CC)C=CC(=[N+](CC)CC)C=C1.[Cl-]	C31H42ClN3	(4-(Bis(4-(diethylamino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)diethylammonium chloride	4-{bis[4-(diethylamino)phenyl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium chloride	JVICFMRAVNKDOE-UHFFFAOYSA-M	Ethyl crystal violet	InChI=1S/C31H42N3.ClH/c1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6;/h13-24H,7-12H2,1-6H3;1H/q+1;/p-1	492.139	C.I. 42600				cas	2390-59-2;	;reaxys	3831082;	;formula	C31H42ClN3;	;pmid	25259784	22748361	15922353	24735461	20086192	2105069	25685468
chebi:95898				3-(1,3-benzodioxol-5-yl)-1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		592.665	C30H32N4O7S	InChI=1S/C30H32N4O7S/c1-20-16-34(21(2)18-35)42(37,38)29-9-6-23(5-4-22-10-12-31-13-11-22)14-27(29)41-28(20)17-33(3)30(36)32-24-7-8-25-26(15-24)40-19-39-25/h6-15,20-21,28,35H,16-19H2,1-3H3,(H,32,36)/t20-,21-,28+/m1/s1	OYKBHWDUAQJSNT-CJYOKPGZSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@H](C)CO				lincs	LSM-7277;	;formula	C30H32N4O7S
chebi:8272				Plicatic acid		InChI=1S/C20H22O10/c1-29-14-5-10-7-19(27,8-21)20(28,18(25)26)16(11(10)6-12(14)22)9-3-13(23)17(24)15(4-9)30-2/h3-6,16,21-24,27-28H,7-8H2,1-2H3,(H,25,26)/t16-,19+,20+/m0/s1	C20H22O10	PGFBYAIGHPJFFJ-PWIZWCRZSA-N	422.383	Plicatic acid	COc1cc2C[C@@](O)(CO)[C@@](O)([C@@H](c3cc(O)c(O)c(OC)c3)c2cc1O)C(O)=O				cas	16462-65-0;	;kegg	C10873;	;knapsack	C00000634;	;formula	C20H22O10
chebi:102564				N-[(2R,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(1-piperidinyl)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-thiophenecarboxamide		497.609	IFOOEWPAOUEVPY-CBQOVEMMSA-N	InChI=1S/C26H31N3O5S/c1-28-20-9-8-18(15-24(30)29-11-3-2-4-12-29)34-22(20)16-33-21-10-7-17(14-19(21)26(28)32)27-25(31)23-6-5-13-35-23/h5-7,10,13-14,18,20,22H,2-4,8-9,11-12,15-16H2,1H3,(H,27,31)/t18-,20+,22+/m1/s1	C26H31N3O5S	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CS4)CC(=O)N5CCCCC5				lincs	LSM-13911;	;formula	C26H31N3O5S
chebi:100030				2-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		491.602	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C24H33N3O6S/c1-16-13-25-17(2)15-33-20-11-10-18(12-19(20)24(28)27(3)14-22(16)32-5)26-34(29,30)23-9-7-6-8-21(23)31-4/h6-12,16-17,22,25-26H,13-15H2,1-5H3/t16-,17+,22-/m1/s1	VZMYSNMKMPUTCO-HYFFOGBASA-N	C24H33N3O6S		chebi:24995		lincs	LSM-11409;	;formula	C24H33N3O6S
chebi:62480				spheroiden-2-one		spheroiden-2-one	(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one	Spheroidenone	all-trans-spheroiden-2-one	COC(C)(C)C(=O)\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+	ZQFURSYWJPLAJR-FZFXUSNISA-N	3,4-didehydro-1,2,7',8-tetrahydro-1-methoxy-2-oxo-psi,psi-carotene	(3E)-1-methoxy-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-caroten-2-one	C41H58O2	582.89800				cas	13836-70-9;	;kegg	C15903;	;formula	C41H58O2;	;lipid_maps_instance	LMPR01070121;	;metacyc	CPD-11466;	;pmid	20851979	19136077	24492676	9038350;	;knapsack	C00000914;	;reaxys	1917670
chebi:75199				phosphatidylglycerol 36:1(1-)		phosphatidylglycerol(36:1)	PG 36:1	OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C42H80O10P	PG(36:1)		chebi:64716		formula	C42H80O10P
chebi:108231				3-[3,5-dimethyl-1-[6-(1-piperidinyl)-3-pyridazinyl]-4-pyrazolyl]-N-(3-fluorophenyl)propanamide		InChI=1S/C23H27FN6O/c1-16-20(9-12-23(31)25-19-8-6-7-18(24)15-19)17(2)30(28-16)22-11-10-21(26-27-22)29-13-4-3-5-14-29/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,25,31)	CC1=C(C(=NN1C2=NN=C(C=C2)N3CCCCC3)C)CCC(=O)NC4=CC(=CC=C4)F	C23H27FN6O	HAIPZRHDHJTYCR-UHFFFAOYSA-N	422.499		chebi:13248		lincs	LSM-19608;	;formula	C23H27FN6O
chebi:97877				(2S,3S,4R)-1-benzylsulfonyl-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile		342.414	InChI=1S/C18H18N2O3S/c19-11-16-18(15-9-5-2-6-10-15)17(12-21)20(16)24(22,23)13-14-7-3-1-4-8-14/h1-10,16-18,21H,12-13H2/t16-,17+,18+/m1/s1	SEDZELNMUHOWSZ-SQNIBIBYSA-N	C1=CC=C(C=C1)CS(=O)(=O)N2[C@H]([C@H]([C@H]2C#N)C3=CC=CC=C3)CO	C18H18N2O3S				lincs	LSM-9256;	;formula	C18H18N2O3S
chebi:48682				1-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanol		CC(O)C1CCC(=CC1)C1CC=C(C)C1(C)C	234.37704	InChI=1S/C16H26O/c1-11-5-10-15(16(11,3)4)14-8-6-13(7-9-14)12(2)17/h5,8,12-13,15,17H,6-7,9-10H2,1-4H3	C16H26O	SPPFYUIXLQODFZ-UHFFFAOYSA-N	1-[4-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-ethanol	1-[4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]ethanol		chebi:48836	chebi:35681		patent	EP1849759;	;formula	C16H26O
chebi:126231				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C25H33Cl2N3O5S	558.520	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	VHEBRLFBVVIGEB-HOZJOUCCSA-N	InChI=1S/C25H33Cl2N3O5S/c1-16-12-30(17(2)15-31)25(32)11-19-10-20(28-36(4,33)34)6-8-23(19)35-24(16)14-29(3)13-18-5-7-21(26)22(27)9-18/h5-10,16-17,24,28,31H,11-15H2,1-4H3/t16-,17-,24-/m1/s1		chebi:35358		lincs	LSM-37798;	;formula	C25H33Cl2N3O5S
chebi:125559				N4-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine		COC1=CC=CC(=C1)C2=CC(=NC(=N2)N)NCC3=CC4=C(C=C3)OCO4	InChI=1S/C19H18N4O3/c1-24-14-4-2-3-13(8-14)15-9-18(23-19(20)22-15)21-10-12-5-6-16-17(7-12)26-11-25-16/h2-9H,10-11H2,1H3,(H3,20,21,22,23)	FABQUVYDAXWUQP-UHFFFAOYSA-N	350.372	C19H18N4O3				lincs	LSM-37085;	;formula	C19H18N4O3
chebi:62184				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-beta-D-Galp		I trisaccharide	InChI=1S/C20H35NO16/c1-5(24)21-9-12(27)17(37-20-16(31)14(29)10(25)6(2-22)35-20)7(3-23)36-19(9)33-4-8-11(26)13(28)15(30)18(32)34-8/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17-,18-,19-,20+/m1/s1	VZIJAGXHAXHZJU-CWJNYHMASA-N	C20H35NO16	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	545.48900	beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranose	beta-D-Gal-(1->4)-beta-D-GlNAc-(1->6)-beta-D-Gal	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranose				pmid	8737251	6194884;	;formula	C20H35NO16
chebi:68774		chebi:68983		longirostrerone D		C32H38O7	(6aS)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]-6H-furo[2,3-h]isochromene-6,8(6aH)-dione	534.63990	InChI=1S/C32H38O7/c1-7-17(2)10-19(4)11-18(3)8-9-24(34)29-30-23-16-38-26(28-20(5)12-22(33)15-25(28)35)13-21(23)14-27(36)32(30,6)39-31(29)37/h8-9,11,13-14,16-17,19-20,22,28,33H,7,10,12,15H2,1-6H3/b9-8+,18-11+/t17?,19?,20-,22+,28+,32+/m0/s1	FERMTFXLLHKKDC-SBRYHICJSA-N	CCC(C)CC(C)\\C=C(C)\\C=C\\C(=O)C1=C2C3=COC(=CC3=CC(=O)[C@@]2(C)OC1=O)[C@@H]1[C@@H](C)C[C@@H](O)CC1=O		chebi:37581	chebi:51689		reaxys	22123576;	;formula	C32H38O7	534.63990;	;pmid	22004007
chebi:99656				LSM-11035		484.547	C28H28N4O4	KMPCXPGJDHNPDW-BPHNFWMXSA-N	CC(=O)N1[C@@H]2CN3C(=CC=C(C3=O)C4=CN=CC=C4)[C@H]1[C@H]([C@@H]2CO)C(=O)N5CCC6=CC=CC=C6C5	InChI=1S/C28H28N4O4/c1-17(34)32-24-15-31-23(9-8-21(27(31)35)19-7-4-11-29-13-19)26(32)25(22(24)16-33)28(36)30-12-10-18-5-2-3-6-20(18)14-30/h2-9,11,13,22,24-26,33H,10,12,14-16H2,1H3/t22-,24-,25+,26+/m1/s1				lincs	LSM-11035;	;formula	C28H28N4O4
chebi:107611				5-[(3-ethoxycarbonyl-4-thiophen-2-yl-2-thiophenyl)amino]-5-oxopentanoic acid		QKNHDCQPVUCGMO-UHFFFAOYSA-N	C16H17NO5S2	InChI=1S/C16H17NO5S2/c1-2-22-16(21)14-10(11-5-4-8-23-11)9-24-15(14)17-12(18)6-3-7-13(19)20/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18)(H,19,20)	367.443	CCOC(=O)C1=C(SC=C1C2=CC=CS2)NC(=O)CCCC(=O)O				lincs	LSM-18967;	;formula	C16H17NO5S2
chebi:63995				17-HETE		17-Hydroxyeicosa-all-cis-5,8,11,14-tetraenoic acid	InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12-	(all-cis)-17-hydroxy-5,8,11,14-eicosatetraenoic acid	(5Z,8Z,11Z,14Z)-17-hydroxyeicosa-5,8,11,14-tetraenoic acid	(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoic acid	C20H32O3	(all-cis)-17-hydroxy-5,8,11,14-icosatetraenoic acid	320.46630	OPPIPPRXLIDJKN-JPURVOHMSA-N	17-hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid	17-hydroxyarachidonic acid	CCCC(O)C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O		chebi:36275		hmdb	HMDB12598;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03060091;	;cas	128914-47-6;	;reaxys	27488069;	;pmid	20671299
chebi:99987				(2S,3S,4S)-2-cyano-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide		InChI=1S/C21H27N3O2/c1-2-12-23-21(26)24-18(13-22)20(19(24)14-25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h6,8-11,18-20,25H,2-5,7,12,14H2,1H3,(H,23,26)/t18-,19-,20+/m1/s1	C21H27N3O2	BSUDBHASFVKNIG-AQNXPRMDSA-N	353.459	CCCNC(=O)N1[C@@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO				lincs	LSM-11366;	;formula	C21H27N3O2
chebi:60327				ganglioside GM2		Tay-Sachs ganglioside	GM2 lipid	(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	C67H121N3O26	monosialoganglioside GM2	G(M2) ganglioside	GM2 ganglioside	1384.68210	beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-N-octadecanoylsphingosine	beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-N-stearoylsphingosine	InChI=1S/C67H121N3O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(80)70-43(44(77)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-89-64-57(85)56(84)59(48(38-73)91-64)93-65-58(86)62(60(49(39-74)92-65)94-63-52(69-42(4)76)55(83)54(82)47(37-72)90-63)96-67(66(87)88)35-45(78)51(68-41(3)75)61(95-67)53(81)46(79)36-71/h31,33,43-49,51-65,71-74,77-79,81-86H,5-30,32,34-40H2,1-4H3,(H,68,75)(H,69,76)(H,70,80)(H,87,88)/b33-31+/t43-,44+,45-,46+,47+,48+,49+,51+,52+,53+,54-,55+,56+,57+,58+,59+,60-,61+,62+,63-,64+,65-,67-/m0/s1	GIVLTTJNORAZON-HDBOBKCLSA-N	GM2	ganglioside GM2 (18:1/18:0)	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO		chebi:36541	chebi:21509		wikipedia	GM2_(ganglioside);	;pmid	24841627	12118248	24769373	25867522	15654767;	;formula	C67H121N3O26
chebi:85515				2,4,7-trihydroxypteridine		InChI=1S/C6H4N4O3/c11-2-1-7-3-4(8-2)9-6(13)10-5(3)12/h1H,(H3,8,9,10,11,12,13)	BCVUYVOMXUKYFC-UHFFFAOYSA-N	pteridine-2,4,7-triol	180.12100	Oc1cnc2c(O)nc(O)nc2n1	C6H4N4O3				formula	C6H4N4O3
chebi:69864				ajugaciliatin E		RNFBKZKYPCIMDW-NFWHYXGOSA-N	(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4-(acetyloxy)-4a-[(acetyloxy)methyl]-5-(chloromethyl)-5-hydroxy-1,2-dimethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}decahydronaphthalen-1-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2E)-2-methylbut-2-enoate	C34H47ClO11	(12S)-6alpha,19-diacetoxy-18-chloro-4alpha-hydroxy-1beta,12-ditigloyloxy-neo-clerod-13-en-15,16-olide	667.18300	InChI=1S/C34H47ClO11/c1-9-19(3)30(39)45-25-11-12-33(41,17-35)34(18-43-22(6)36)27(44-23(7)37)13-21(5)32(8,29(25)34)15-26(24-14-28(38)42-16-24)46-31(40)20(4)10-2/h9-10,14,21,25-27,29,41H,11-13,15-18H2,1-8H3/b19-9+,20-10+/t21-,25-,26+,27+,29-,32+,33+,34-/m1/s1	C\\C=C(/C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]2(O)CCl)OC(=O)C(\\C)=C\\C)C1=CC(=O)OC1		chebi:50523	chebi:49193	chebi:47622	chebi:26878		pmid	21682262;	;formula	C34H47ClO11;	;reaxys	21728547
chebi:100411				N-[(2R)-1-hydroxypropan-2-yl]-N-[(2S,3S)-3-methoxy-2-methyl-4-[methyl(2-thiazolylmethyl)amino]butyl]-4-methylbenzenesulfonamide		455.637	APKXKRHWPGHKNH-NLWGTHIKSA-N	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H](C)[C@@H](CN(C)CC2=NC=CS2)OC)[C@H](C)CO	InChI=1S/C21H33N3O4S2/c1-16-6-8-19(9-7-16)30(26,27)24(18(3)15-25)12-17(2)20(28-5)13-23(4)14-21-22-10-11-29-21/h6-11,17-18,20,25H,12-15H2,1-5H3/t17-,18+,20+/m0/s1	C21H33N3O4S2		chebi:35358		lincs	LSM-11786;	;formula	C21H33N3O4S2
chebi:44557		chebi:34889	chebi:44555		nitrilotriacetic acid		OC(=O)CN(CC(O)=O)CC(O)=O	Triglycollamic acid	Nitrilotriacetate	NTA	triglycine	nitrilo-2,2',2''-triacetic acid	alpha,alpha',alpha''-trimethylaminetricarboxylic acid	Complexon I	NITRILOTRIACETIC ACID	C6H9NO6	InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)	N,N-bis(carboxymethyl)glycine	Komplexon I	Trilon A	tri(carboxymethyl)amine	191.13880	N(CH2-COOH)3	Nitrilotriessigsaeure	Nitrilotriacetic acid	MGFYIUFZLHCRTH-UHFFFAOYSA-N	H3nta		chebi:27093		beilstein	1710776;	;pdbechem	NTA;	;kegg	C14695;	;formula	191.13880	C6H9NO6;	;gmelin	3726;	;cas	139-13-9;	;drugbank	DB03040
chebi:94987				N-[(1R,2R)-1-hydroxy-3-(4-morpholinyl)-1-phenylpropan-2-yl]decanamide		UYNCFCUHRNOSCN-FYYLOGMGSA-N	390.560	CCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@@H](C2=CC=CC=C2)O	C23H38N2O3	InChI=1S/C23H38N2O3/c1-2-3-4-5-6-7-11-14-22(26)24-21(19-25-15-17-28-18-16-25)23(27)20-12-9-8-10-13-20/h8-10,12-13,21,23,27H,2-7,11,14-19H2,1H3,(H,24,26)/t21-,23-/m1/s1		chebi:18000		lincs	LSM-6211;	;formula	C23H38N2O3
chebi:17393		chebi:20900	chebi:12906		D-allose		D-allose	D-allo-hexose	180.15588	C6H12O6	D-All		chebi:17608	chebi:37690		formula	C6H12O6
chebi:33816				guluronate		C6H9O7		chebi:24463		formula	C6H9O7
chebi:65154				Ins-1-P-Cer(t18:0/24:0)(1-)		OBGQZGVSCDFIHI-XEABWKLFSA-M	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC	(2S,3S,4S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	C48H95NO12P	InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(51)49-39(38-60-62(58,59)61-48-46(56)44(54)43(53)45(55)47(48)57)42(52)40(50)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42-48,50,52-57H,3-38H2,1-2H3,(H,49,51)(H,58,59)/p-1/t39-,40-,42-,43-,44-,45+,46+,47+,48-/m0/s1	909.24120		chebi:64993		formula	C48H95NO12P
chebi:105090				5-methyl-2-[[(4-nitrophenyl)-oxomethyl]hydrazo]-4-thiazolecarboxylic acid ethyl ester		GRFPHNGXYHSIEZ-UHFFFAOYSA-N	C14H14N4O5S	350.351	CCOC(=O)C1=C(SC(=N1)NNC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C	InChI=1S/C14H14N4O5S/c1-3-23-13(20)11-8(2)24-14(15-11)17-16-12(19)9-4-6-10(7-5-9)18(21)22/h4-7H,3H2,1-2H3,(H,15,17)(H,16,19)				lincs	LSM-16453;	;formula	C14H14N4O5S
chebi:92632				5-chloro-2-(3,5-dimethylphenyl)-4-(4-methoxyphenoxy)-3-pyridazinone		CC1=CC(=CC(=C1)N2C(=O)C(=C(C=N2)Cl)OC3=CC=C(C=C3)OC)C	InChI=1S/C19H17ClN2O3/c1-12-8-13(2)10-14(9-12)22-19(23)18(17(20)11-21-22)25-16-6-4-15(24-3)5-7-16/h4-11H,1-3H3	C19H17ClN2O3	RTIGBOQZDVBXCO-UHFFFAOYSA-N	356.804		chebi:35618		lincs	LSM-2790;	;formula	C19H17ClN2O3
chebi:130284				4-(dimethylamino)-N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	InChI=1S/C32H50N4O7S2/c1-23-20-36(24(2)22-37)32(39)27-19-26(33-45(40,41)31-13-10-18-44-31)14-15-28(27)43-25(3)11-7-8-17-42-29(23)21-35(6)30(38)12-9-16-34(4)5/h10,13-15,18-19,23-25,29,33,37H,7-9,11-12,16-17,20-22H2,1-6H3/t23-,24-,25-,29+/m0/s1	C32H50N4O7S2	YRAOJEGTHQJVGH-VVEDBRRQSA-N	666.895		chebi:24995		lincs	LSM-41833;	;formula	C32H50N4O7S2
chebi:114280				6-[[1-(4-ethylphenyl)-2-pyrrolyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one		427.503	CCC1=CC=C(C=C1)N2C=CC=C2C=C3C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)C	InChI=1S/C19H17N5O3S2/c1-3-12-6-8-13(9-7-12)23-10-4-5-14(23)11-15-16(20)24-18(21-17(15)25)28-22-19(24)29(2,26)27/h4-11,20H,3H2,1-2H3	MMGDGLARAHHBQA-UHFFFAOYSA-N	C19H17N5O3S2				lincs	LSM-25740;	;formula	C19H17N5O3S2
chebi:129773				LSM-41324		ZAHXKZOKOUSJMC-WEWMWRJBSA-N	CN(C)CC(=O)N1CCCCN2[C@@H](C1)[C@@H]([C@H]2CO)C3=CC=C(C=C3)C=CC4=CC=CC=C4	InChI=1S/C27H35N3O2/c1-28(2)19-26(32)29-16-6-7-17-30-24(18-29)27(25(30)20-31)23-14-12-22(13-15-23)11-10-21-8-4-3-5-9-21/h3-5,8-15,24-25,27,31H,6-7,16-20H2,1-2H3/t24-,25+,27-/m0/s1	C27H35N3O2	433.587				lincs	LSM-41324;	;formula	C27H35N3O2
chebi:67555				15-O-desmethyl-(5Z)-7-oxozeaenol		InChI=1S/C18H20O7/c1-10-4-2-6-13(20)17(23)14(21)7-3-5-11-8-12(19)9-15(22)16(11)18(24)25-10/h2-3,5-6,8-10,14,17,19,21-23H,4,7H2,1H3/b5-3+,6-2-/t10-,14-,17+/m0/s1	C[C@H]1C\\C=C/C(=O)[C@@H](O)[C@@H](O)C\\C=C\\c2cc(O)cc(O)c2C(=O)O1	PVEKMPNUMRVXDU-DWCLIQAISA-N	C18H20O7	348.34720	(3S,5Z,8S,9S,11E)-8,9,14,16-tetrahydroxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione		chebi:25106	chebi:35681		pmid	21513293;	;formula	C18H20O7
chebi:650917		chebi:188266		cyproheptadine hydrochloride sesquihydrate		701.76400	ZEAUHIZSRUAMQG-UHFFFAOYSA-N	InChI=1S/2C21H21N.2ClH.3H2O/c2*1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;;;;;/h2*2-11H,12-15H2,1H3;2*1H;3*1H2	Cyproheptadine hydrochloride	4-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride sesquihydrate	C42H50Cl2N2O3	CYPROHEPTADINE HYDROCHLORIDE	4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride--water (2/3)	O.O.O.Cl.Cl.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12				cas	41354-29-4;	;drugbank	DB00434;	;kegg	D02234;	;pmid	3172125;	;formula	C42H50Cl2N2O3
chebi:101392				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		InChI=1S/C27H39N3O6/c31-17-24-26-22(15-20(35-24)16-25(32)28-8-11-30-9-2-1-3-10-30)21-14-19(4-5-23(21)36-26)29-27(33)18-6-12-34-13-7-18/h4-5,14,18,20,22,24,26,31H,1-3,6-13,15-17H2,(H,28,32)(H,29,33)/t20-,22+,24+,26-/m1/s1	C27H39N3O6	XIMMKRXXDKAOMK-GRTAZNFBSA-N	501.616	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5				lincs	LSM-12755;	;formula	C27H39N3O6
chebi:119261				LSM-30710		ULIRFODWPVJJJM-BOSRLCDASA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C33H37N3O4/c1-22-18-36(23(2)20-37)33(39)31-30(27-16-10-11-17-28(27)35(31)4)26-15-9-8-14-25(26)21-40-29(22)19-34(3)32(38)24-12-6-5-7-13-24/h5-17,22-23,29,37H,18-21H2,1-4H3/t22-,23-,29-/m0/s1	539.666	C33H37N3O4		chebi:46867		lincs	LSM-30710;	;formula	C33H37N3O4
chebi:70963				8-hydroxy-dADP		427.20110	C10H15N5O10P2	Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O3)c(O)nc12	2'-deoxy-8-hydroxyadenosine 5'-(trihydrogen diphosphate)	8-HO-dADP	FEPFWQCDWZFLGY-KVQBGUIXSA-N	8-hydroxy-2'-deoxyadenosine diphosphate	InChI=1S/C10H15N5O10P2/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,5+,6+/m0/s1		chebi:37036		pmid	22556419	19699693;	;formula	C10H15N5O10P2
chebi:120996				4-[[[2-(4-methoxyphenyl)-3-thiazolidinyl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester		402.533	JEFNGIWYLXETLU-UHFFFAOYSA-N	CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CCSC2C3=CC=C(C=C3)OC	InChI=1S/C20H22N2O3S2/c1-3-25-19(23)15-4-8-16(9-5-15)21-20(26)22-12-13-27-18(22)14-6-10-17(24-2)11-7-14/h4-11,18H,3,12-13H2,1-2H3,(H,21,26)	C20H22N2O3S2		chebi:36054		lincs	LSM-32439;	;formula	C20H22N2O3S2
chebi:97338				2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide		InChI=1S/C20H29N3O4/c1-2-11-22-20(26)23-17-9-8-16(27-18(17)14-24)13-19(25)21-12-10-15-6-4-3-5-7-15/h3-9,16-18,24H,2,10-14H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17+,18-/m1/s1	375.463	C20H29N3O4	CCCNC(=O)N[C@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NCCC2=CC=CC=C2	UYZCTKNUILRIOW-FGTMMUONSA-N				lincs	LSM-8717;	;formula	C20H29N3O4
chebi:126903				(6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		COC1=CC=C(C=C1)NC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br	C21H22BrN3O4	MDIYKUMEFYKWKI-GGPKGHCWSA-N	460.321	InChI=1S/C21H22BrN3O4/c1-29-16-8-6-15(7-9-16)23-21(28)24-10-17-20(13-2-4-14(22)5-3-13)18(12-26)25(17)19(27)11-24/h2-9,17-18,20,26H,10-12H2,1H3,(H,23,28)/t17-,18-,20+/m1/s1				lincs	LSM-38466;	;formula	C21H22BrN3O4
chebi:6779				Mesembrinol		COc1ccc(cc1OC)[C@]12CCN(C)[C@H]1C[C@H](O)CC2	Mesembrinol	InChI=1S/C17H25NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,13,16,19H,6-9,11H2,1-3H3/t13-,16+,17+/m1/s1	291.386	C17H25NO3	KPMLOZVRLWHOBN-COXVUDFISA-N				cas	23544-42-5;	;kegg	C09225;	;knapsack	C00001750;	;formula	C17H25NO3
chebi:113144				2-[(1-methyl-3-indolyl)thio]-1-(4-phenyl-1-piperazinyl)ethanone		365.494	C21H23N3OS	UWICPNUYLJPKJF-UHFFFAOYSA-N	CN1C=C(C2=CC=CC=C21)SCC(=O)N3CCN(CC3)C4=CC=CC=C4	InChI=1S/C21H23N3OS/c1-22-15-20(18-9-5-6-10-19(18)22)26-16-21(25)24-13-11-23(12-14-24)17-7-3-2-4-8-17/h2-10,15H,11-14,16H2,1H3				lincs	LSM-24555;	;formula	C21H23N3OS
chebi:112118				N-[(5S,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		NHANBWHFHPMELO-PDSXEYIOSA-N	InChI=1S/C23H33N3O5/c1-14-11-26(16(3)27)15(2)13-31-20-10-18(24-22(28)17-6-7-17)8-9-19(20)23(29)25(4)12-21(14)30-5/h8-10,14-15,17,21H,6-7,11-13H2,1-5H3,(H,24,28)/t14-,15+,21+/m0/s1	431.526	C23H33N3O5	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C		chebi:24995		lincs	LSM-23530;	;formula	C23H33N3O5
chebi:63464				alpha-seco-amyrin		8,14-secoursa-7,13-diene-3beta-ol	BMTRRCREWLAQBX-CHJNBIAGSA-N	alpha-seco-amyrin	(2S,4aR,5S,8aR)-1,1,4a,6-tetramethyl-5-{2-[(4aR,7R,8S,8aR)-2,4a,7,8-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol	InChI=1S/C30H50O/c1-19-13-16-29(7)17-14-20(2)23(27(29)22(19)4)10-11-24-21(3)9-12-25-28(5,6)26(31)15-18-30(24,25)8/h9,19,22,24-27,31H,10-18H2,1-8H3/t19-,22+,24+,25+,26+,27+,29-,30-/m1/s1	C30H50O	426.71740	[H][C@]1(CCC2=C(C)CC[C@@]3(C)CC[C@@H](C)[C@H](C)[C@@]23[H])C(C)=CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C		chebi:35681		pmid	17263431;	;formula	C30H50O;	;reaxys	10736242
chebi:73718				tridecanedioic acid		Undecane-1,11-dicarboxylic acid	Brassylic acid	OC(=O)CCCCCCCCCCCC(O)=O	InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)	1,13-Tridecanedioic acid	244.32730	Brassilic acid	tridecanedioic acid	C13H24O4	DXNCZXXFRKPEPY-UHFFFAOYSA-N	1,11-Undecanedicarboxylic acid		chebi:28383		hmdb	HMDB02327;	;formula	C13H24O4;	;lipid_maps_instance	LMFA01170014;	;cas	505-52-2;	;reaxys	1786404;	;pmid	11590734
chebi:51239				ethylmagnesium chloride		ZWNJJACKPNTXHY-UHFFFAOYSA-M	CC[Mg]Cl	InChI=1S/C2H5.ClH.Mg/c1-2;;/h1H2,2H3;1H;/q;;+1/p-1	chloroethylmagnesium	C2H5ClMg	chloro(ethyl)magnesium	88.81880				cas	2386-64-3;	;beilstein	3647886;	;gmelin	25601;	;formula	C2H5ClMg
chebi:31860				Mofezolac (TN)		C19H17NO5	Mofezolac (TN)				cas	78967-07-4;	;kegg	D01718;	;formula	C19H17NO5
chebi:95056				4-[[4-(dimethylamino)-1-oxobut-2-enyl]amino]-N-[3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide		InChI=1S/C28H27N7O2/c1-35(2)17-5-9-26(36)31-22-12-10-20(11-13-22)27(37)32-23-7-3-8-24(18-23)33-28-30-16-14-25(34-28)21-6-4-15-29-19-21/h3-16,18-19H,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)	493.561	CN(C)CC=CC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)NC3=NC=CC(=N3)C4=CN=CC=C4	C28H27N7O2	VZEONOGFXYTZGT-UHFFFAOYSA-N		chebi:22702		lincs	LSM-6300;	;formula	C28H27N7O2
chebi:129839				(1R)-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-methoxy-1'-(4-oxanylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		509.598	C27H35N5O5	CC1=C(C(=NO1)C)NC(=O)N2CC3(CN(C3)CC4CCOCC4)C5=C([C@@H]2CO)NC6=C5C=CC(=C6)OC	VHGYWENKJQVQTR-QFIPXVFZSA-N	InChI=1S/C27H35N5O5/c1-16-24(17(2)37-30-16)29-26(34)32-15-27(13-31(14-27)11-18-6-8-36-9-7-18)23-20-5-4-19(35-3)10-21(20)28-25(23)22(32)12-33/h4-5,10,18,22,28,33H,6-9,11-15H2,1-3H3,(H,29,34)/t22-/m0/s1				lincs	LSM-41390;	;formula	C27H35N5O5
chebi:70586				Pulicatin C		LIOYHUUBTDVXBY-UHFFFAOYSA-N	2-[4-(Hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]phenol	Cc1sc(nc1CO)-c1ccccc1O	InChI=1S/C11H11NO2S/c1-7-9(6-13)12-11(15-7)8-4-2-3-5-10(8)14/h2-5,13-14H,6H2,1H3	C11H11NO2S	221.27600				chemspider	27022793;	;pmid	21028889;	;formula	C11H11NO2S
chebi:30074				dibromine(.1+)		[Br2](.+)	Br2(.+)	159.80800	dibromine(.1+)	InChI=1S/Br2/c1-2/q+1	Br[Br+]	YZABTPRDHYVJNU-UHFFFAOYSA-N	Br2		chebi:36889		gmelin	49133;	;formula	Br2
chebi:420128				5-chlorosalicylic acid		2-Hydroxy-5-chlorobenzoic acid	5 CSA	C7H5ClO3	5-chloro-2-hydroxybenzoic acid	NKBASRXWGAGQDP-UHFFFAOYSA-N	OC(=O)c1cc(Cl)ccc1O	172.56600	5-Chloro-2-hydroxybenzoic acid	InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)		chebi:25389	chebi:23134		cas	321-14-2;	;formula	C7H5ClO3;	;gmelin	561203;	;beilstein	2046665;	;reaxys	2046665;	;pmid	1944396	1650428	18819808
chebi:68900				soldanelline B		InChI=1S/C55H92O24/c1-10-13-19-22-33-23-20-17-15-14-16-18-21-24-36(59)73-47-43(75-50(66)28(5)12-3)38(61)34(25-56)71-54(47)77-44-39(62)35(26-57)72-55(78-45-40(63)37(60)31(8)68-52(45)70-33)48(44)79-53-46(76-51(67)29(6)30(7)58)41(64)42(32(9)69-53)74-49(65)27(4)11-2/h11,28-35,37-48,52-58,60-64H,10,12-26H2,1-9H3/b27-11-/t28-,29-,30+,31+,32-,33-,34+,35+,37+,38+,39+,40-,41+,42-,43-,44-,45+,46+,47+,48+,52-,53-,54-,55-/m0/s1	C55H92O24	1137.30460	[H][C@]1(O[C@@H](C)[C@H](OC(=O)C(\\C)=C/C)[C@@H](O)[C@H]1OC(=O)[C@@H](C)[C@@H](C)O)O[C@@H]1[C@H]2O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC(=O)[C@@H](C)CC)[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O[C@]1([H])O[C@H](CO)[C@H]2O	HIABZTFVWGTGEJ-YOGLWGDYSA-N				pmid	21992192;	;formula	C55H92O24
chebi:16719		chebi:18698	chebi:351	chebi:11007	chebi:18699		(R)-pantolactone		(R)-Pantolactone	SERHXTVXHNVDKA-BYPYZUCNSA-N	(3R)-dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone	InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1	CC1(C)COC(=O)[C@@H]1O	(3R)-3-hydroxy-4,4-dimethyldihydrofuran-2(3H)-one	(R)-pantoyl lactone	(R)-Pantoyl lactone	(3R)-Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-Furanone	(R)-pantolactone	130.14180	C6H10O3		chebi:22950		kegg	C01012;	;hmdb	HMDB59876;	;formula	C6H10O3;	;cas	599-04-2;	;reaxys	80957;	;metacyc	PANTOYL-LACTONE;	;ymdb	YMDB00796;	;pmid	15195978	7020480
chebi:41165				BENZHYDROXAMIC ACID		C7H7NO2	InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9)	N-hydroxybenzamide	VDEUYMSGMPQMIK-UHFFFAOYSA-N	[H]ON([H])C(=O)c1c([H])c([H])c([H])c([H])c1[H]	137.13602	BENZHYDROXAMIC ACID		chebi:22723		pdbechem	BHO;	;lincs	LSM-36789;	;formula	C7H7NO2
chebi:65331				alkyl caffeate ester		C9H7O4R	COC(=O)\\C=C\\c1ccc(O)c(O)c1	alkyl caffeate		chebi:36087		pmid	22797656;	;formula	C9H7O4R
chebi:42839				3'-amino-3'-deoxy-N(6),N(6)-dimethyladenosine		294.30996	C12H18N6O3	CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O	6-Dimethylamino-9-(3'-ribosylamine)purine	3'-Amino-3'-deoxy-N6,N6-dimethyladenosine	3'-amino-3'-deoxy-N,N-dimethyladenosine	Puromycin aminonucleoside	InChI=1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7-,9-,12-/m1/s1	Stylomycin aminonucleoside	RYSMHWILUNYBFW-GRIPGOBMSA-N		chebi:36987	chebi:22260		beilstein	93902;	;cas	58-60-6;	;pmid	323854;	;formula	C12H18N6O3
chebi:129676				(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		InChI=1S/C28H47N3O4/c1-20-16-31(21(2)19-32)28(33)25-15-24(29(4)5)12-13-26(25)35-22(3)9-7-8-14-34-27(20)18-30(6)17-23-10-11-23/h12-13,15,20-23,27,32H,7-11,14,16-19H2,1-6H3/t20-,21+,22-,27-/m1/s1	C28H47N3O4	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3CC3	XAIVFDZMYNDCMN-RSOWOKRSSA-N	489.692		chebi:24995		lincs	LSM-41227;	;formula	C28H47N3O4
chebi:51756				Alexa Fluor 532		723.77144	WHVNXSBKJGAXKU-UHFFFAOYSA-N	5-(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-2,3,3,7,7,8-hexamethyl-2,3,7,8-tetrahydro-1H-pyrano[3,2-f:5,6-f']diindole-10,12-disulfonic acid	Alexa Fluor 532 carboxylic acid, succinimidyl ester	C34H33N3O11S2	[H+].[H+].CC1Nc2c(cc3c(Oc4c(c5=NC(C)C(C)(C)c5cc4=C3c3ccc(cc3)C(=O)ON3C(=O)CCC3=O)S([O-])(=O)=O)c2S([O-])(=O)=O)C1(C)C	InChI=1S/C34H33N3O11S2/c1-15-33(3,4)21-13-19-25(17-7-9-18(10-8-17)32(40)48-37-23(38)11-12-24(37)39)20-14-22-27(36-16(2)34(22,5)6)31(50(44,45)46)29(20)47-28(19)30(26(21)35-15)49(41,42)43/h7-10,13-16,35H,11-12H2,1-6H3,(H,41,42,43)(H,44,45,46)		chebi:33551		formula	C34H33N3O11S2
chebi:119250				LSM-30699		InChI=1S/C28H35N3O5/c1-18-14-31(19(2)16-32)27(33)26-25(22-12-8-9-13-23(22)30(26)4)21-11-7-6-10-20(21)17-36-24(18)15-29(3)28(34)35-5/h6-13,18-19,24,32H,14-17H2,1-5H3/t18-,19-,24+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC)C4=CC=CC=C4N2C)[C@H](C)CO	493.596	LYNAFNWAMBCYIK-IECBHUPTSA-N	C28H35N3O5		chebi:46867		lincs	LSM-30699;	;formula	C28H35N3O5
chebi:80372		chebi:133338		malonylgenistin		InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)/t16-,21-,22+,23-,24-/m1/s1	genistin malonate	5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside	O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@H]1O	6''-Malonylgenistin	518.42370	FRAUJUKWSKMNJY-RSEYPYQYSA-N	genistein 7-O-beta-D-glucoside 6''-O-malonate	C24H22O13		chebi:38083	chebi:22798	chebi:74630	chebi:38755		kegg	C16192;	;hmdb	HMDB29529;	;formula	C24H22O13;	;lipid_maps_instance	LMPK12050173;	;reaxys	4896665;	;pmid	25916398	25070365
chebi:120438				1-[3-(4-morpholinyl)propylamino]-3-propan-2-yl-4-pyrido[1,2-a]benzimidazolecarbonitrile		377.484	YXCNPUIUUCJKHL-UHFFFAOYSA-N	InChI=1S/C22H27N5O/c1-16(2)17-14-21(24-8-5-9-26-10-12-28-13-11-26)27-20-7-4-3-6-19(20)25-22(27)18(17)15-23/h3-4,6-7,14,16,24H,5,8-13H2,1-2H3	CC(C)C1=C(C2=NC3=CC=CC=C3N2C(=C1)NCCCN4CCOCC4)C#N	C22H27N5O				lincs	LSM-31881;	;formula	C22H27N5O
chebi:66386				michellamine B		6,8-Isoquinolinediol, 5,5'-(1,1'-dihydroxy-8,8'-dimethoxy-6,6'-dimethyl(2,2'-binaphthalene)-4,4'-diyl)bis(1,2,3,4-tetrahydro-1,3-dimethyl)-, (1R,1'R,3R,3'R,5R,5'S)-	InChI=1S/C46H48N2O8/c1-19-9-25-27(41-31-13-21(3)47-23(5)39(31)33(49)17-35(41)51)15-29(45(53)43(25)37(11-19)55-7)30-16-28(26-10-20(2)12-38(56-8)44(26)46(30)54)42-32-14-22(4)48-24(6)40(32)34(50)18-36(42)52/h9-12,15-18,21-24,47-54H,13-14H2,1-8H3/t21-,22-,23-,24-/m0/s1	756.88190	C46H48N2O8	COc1cc(C)cc2c(cc(c(O)c12)-c1cc(-c2c(O)cc(O)c3[C@H](C)N[C@@H](C)Cc23)c2cc(C)cc(OC)c2c1O)-c1c(O)cc(O)c2[C@H](C)N[C@@H](C)Cc12	GMLBVLXDRNJFGR-ZJZGAYNASA-N		chebi:35618	chebi:48851		cas	137893-48-2;	;pmid	8021914	8135366	1766007	7895724	7537029	7695336;	;formula	C46H48N2O8;	;reaxys	4902985
chebi:57261				3,3',5'-triiodo-L-thyronine zwitterion		HZCBWYNLGPIQRK-LBPRGKRZSA-N	InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1	650.97350	3,3',5'-triiodo-L-thyronine	[NH3+][C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O	(2S)-2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenyl]propanoate	C15H12I3NO4				formula	C15H12I3NO4
chebi:87286				2-(2-ethoxy-1-methoxyethyl)furan		2-(2-ethoxy-1-methoxyethyl)furan	C9H14O3	QAPKSMIEGHZSPY-UHFFFAOYSA-N	InChI=1S/C9H14O3/c1-3-11-7-9(10-2)8-5-4-6-12-8/h4-6,9H,3,7H2,1-2H3	170.20570	CCOCC(OC)c1ccco1				formula	C9H14O3
chebi:48693				[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]methanol		C15H24O	CC1=CCC(C2=CCCC(CO)C2)C1(C)C	220.35046	WFCYPFZTEOKUDV-UHFFFAOYSA-N	[3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]methanol	InChI=1S/C15H24O/c1-11-7-8-14(15(11,2)3)13-6-4-5-12(9-13)10-16/h6-7,12,14,16H,4-5,8-10H2,1-3H3	[3-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-methanol		chebi:15734	chebi:48836		patent	EP1849759;	;formula	C15H24O
chebi:65575				Capillolide		C20H32O5	352.46510	InChI=1S/C20H32O5/c1-13-6-5-10-19(3,24)17(22)12-15-9-11-20(4,16(21)8-7-13)25-18(23)14(15)2/h6,15-17,21-22,24H,2,5,7-12H2,1,3-4H3/b13-6+/t15-,16+,17-,19+,20-/m1/s1	[H][C@]12CC[C@@](C)(OC(=O)C1=C)[C@@H](O)CCC(C)=CCC[C@](C)(O)[C@H](O)C2	(1R,3R,4S,7E,11S,12R)-3,4,11-trihydroxy-4,8,12-trimethyl-15-methylidene-13-oxabicyclo[10.3.2]heptadec-7-en-14-one	JLCJNFREUBTKDT-WRHAGOLESA-N		chebi:25106		pmid	11087604	16038555;	;formula	C20H32O5
chebi:98465				1-[(2S,3S,6S)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-fluorophenyl)urea		InChI=1S/C21H25ClFN3O5S/c22-14-3-1-6-18(11-14)32(29,30)24-10-9-17-7-8-19(20(13-27)31-17)26-21(28)25-16-5-2-4-15(23)12-16/h1-6,11-12,17,19-20,24,27H,7-10,13H2,(H2,25,26,28)/t17-,19-,20+/m0/s1	C1C[C@@H]([C@H](O[C@@H]1CCNS(=O)(=O)C2=CC(=CC=C2)Cl)CO)NC(=O)NC3=CC(=CC=C3)F	FXPAFMKRDBMTQM-YSIASYRMSA-N	485.959	C21H25ClFN3O5S				lincs	LSM-9844;	;formula	C21H25ClFN3O5S
chebi:11656				2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid		2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid	OC1C=CC=C(C1C(O)=O)C(=O)CCC(O)=O	240.20938	InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)	2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate	C11H12O6	QJYRAJSESKVEAE-UHFFFAOYSA-N		chebi:35692		formula	C11H12O6
chebi:97924				LSM-9303		C25H29N3O3	419.517	InChI=1S/C25H29N3O3/c29-16-20-19-15-28-21(22(19)26-23(20)25(31)27-13-5-2-6-14-27)12-11-18(24(28)30)10-9-17-7-3-1-4-8-17/h1,3-4,7-12,19-20,22-23,26,29H,2,5-6,13-16H2/t19-,20-,22+,23-/m0/s1	XTBUFSZDYWNFLD-RLBLXZPPSA-N	C1CCN(CC1)C(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C=CC5=CC=CC=C5)[C@@H]3N2)CO		chebi:22475		lincs	LSM-9303;	;formula	C25H29N3O3
chebi:66088				isatinone B		C31H33NO4	DGWRIHOXTOJRIO-QVIHXGFCSA-N	483.59800	2-ethylhexyl (4-{[(E)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)(phenyl)methyl]oxy}phenyl)acetate	CCCCC(CC)COC(=O)Cc1ccc(O\\C(c2ccccc2)=C2\\C(=O)Nc3ccccc23)cc1	InChI=1S/C31H33NO4/c1-3-5-11-22(4-2)21-35-28(33)20-23-16-18-25(19-17-23)36-30(24-12-7-6-8-13-24)29-26-14-9-10-15-27(26)32-31(29)34/h6-10,12-19,22H,3-5,11,20-21H2,1-2H3,(H,32,34)/b30-29+		chebi:33308	chebi:47985		reaxys	10732684;	;formula	C31H33NO4;	;pmid	17846565
chebi:53505				2-methoxypropane		COC(C)C	2-methoxypropane	RMGHERXMTMUMMV-UHFFFAOYSA-N	i-C3H7OCH3	Methyl isopropyl ether	C4H10O	74.12160	Isopropyl methyl ether	InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3		chebi:25698		beilstein	1696912;	;formula	C4H10O;	;gmelin	1420129;	;cas	598-53-8;	;pmid	10826603	20989225	10923823;	;reaxys	1696912
chebi:92673				2-(4-morpholinyl)-N-[(5-nitro-2-furanyl)methylideneamino]acetamide		282.253	C1COCCN1CC(=O)NN=CC2=CC=C(O2)[N+](=O)[O-]	VMDOZZHWILGPKU-UHFFFAOYSA-N	C11H14N4O5	InChI=1S/C11H14N4O5/c16-10(8-14-3-5-19-6-4-14)13-12-7-9-1-2-11(20-9)15(17)18/h1-2,7H,3-6,8H2,(H,13,16)				lincs	LSM-2842;	;formula	C11H14N4O5
chebi:110259				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		441.478	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=NC=C4	C23H27N3O6	InChI=1S/C23H27N3O6/c1-30-13-22(29)26-15-2-3-19-17(8-15)18-9-16(31-20(12-27)23(18)32-19)10-21(28)25-11-14-4-6-24-7-5-14/h2-8,16,18,20,23,27H,9-13H2,1H3,(H,25,28)(H,26,29)/t16-,18-,20+,23+/m1/s1	DBZIBAKRSCOVBR-DUCQWWKISA-N				lincs	LSM-21708;	;formula	C23H27N3O6
chebi:79609				17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone		XFDFDWJXWMKQGW-WNHSNXHDSA-N	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@@]21CCC(=O)O1	340.45590	InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h5,9,13,16-18H,3-4,6-8,10-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1	C22H28O3		chebi:26766		kegg	C15090;	;formula	C22H28O3
chebi:128501				N-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-(4-morpholinyl)acetamide		CC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CNC(=O)CN3CCOCC3	PTHHJXYLCZQWJA-SCTDSRPQSA-N	C19H27N3O4	361.436	InChI=1S/C19H27N3O4/c1-14(24)22-16(11-20-18(25)12-21-7-9-26-10-8-21)19(17(22)13-23)15-5-3-2-4-6-15/h2-6,16-17,19,23H,7-13H2,1H3,(H,20,25)/t16-,17+,19-/m0/s1		chebi:22475		lincs	LSM-40055;	;formula	C19H27N3O4
chebi:8429				procainamide hydrochloride		C13H21N3O.HCl	271.78610	InChI=1S/C13H21N3O.ClH/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17);1H	4-amino-N-[2-(diethylamino)ethyl]benzamide hydrochloride	Procan	C13H22ClN3O	Procamide	ABTXGJFUQRCPNH-UHFFFAOYSA-N	Procapan	Pronestyl	PA	Procanbid	[H+].[Cl-].CCN(CC)CCNC(=O)c1ccc(N)cc1				cas	614-39-1;	;kegg	D00477;	;formula	C13H21N3O.HCl	C13H22ClN3O;	;beilstein	3729517;	;drugbank	DB01035;	;pmid	8253539
chebi:115300				1-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		PRQHOYZGRSXLAM-YRNRMSPPSA-N	C22H36N4O4	InChI=1S/C22H36N4O4/c1-7-10-23-22(28)24-17-8-9-19-18(11-17)21(27)26(5)13-20(29-6)15(2)12-25(4)16(3)14-30-19/h8-9,11,15-16,20H,7,10,12-14H2,1-6H3,(H2,23,24,28)/t15-,16+,20-/m0/s1	420.546	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C)C		chebi:24995		lincs	LSM-26757;	;formula	C22H36N4O4
chebi:131131				(2S)-2-[(4S,5R)-8-(1-cyclohexenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		PXFBSPNBWQCPHK-IZVMNLJQSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=CC=C4F)[C@@H](C)CO	C28H37FN2O4S	InChI=1S/C28H37FN2O4S/c1-20-16-31(21(2)19-32)36(33,34)28-14-13-23(22-9-5-4-6-10-22)15-26(28)35-27(20)18-30(3)17-24-11-7-8-12-25(24)29/h7-9,11-15,20-21,27,32H,4-6,10,16-19H2,1-3H3/t20-,21-,27-/m0/s1	516.670				lincs	LSM-42679;	;formula	C28H37FN2O4S
chebi:99458				N-[(2R,3R,6R)-6-[2-[[(3,5-dichlorophenyl)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		InChI=1S/C21H28Cl2N2O5/c22-15-9-14(10-16(23)11-15)20(27)24-6-3-17-1-2-18(19(12-26)30-17)25-21(28)13-4-7-29-8-5-13/h9-11,13,17-19,26H,1-8,12H2,(H,24,27)(H,25,28)/t17-,18-,19+/m1/s1	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NC(=O)C3CCOCC3	BBKVVMQWFBDXMC-QRVBRYPASA-N	459.364	C21H28Cl2N2O5				lincs	LSM-10837;	;formula	C21H28Cl2N2O5
chebi:86468				dimethylarginine		dimethylarginines	C8H18N4O2	202.25410				formula	C8H18N4O2
chebi:92313				acetic acid 2-[[oxo(3-pyridinyl)methyl]amino]ethyl ester		JQICNNKLTFYSLS-UHFFFAOYSA-N	C10H12N2O3	CC(=O)OCCNC(=O)C1=CN=CC=C1	InChI=1S/C10H12N2O3/c1-8(13)15-6-5-12-10(14)9-3-2-4-11-7-9/h2-4,7H,5-6H2,1H3,(H,12,14)	208.214		chebi:25529		lincs	LSM-2381;	;formula	C10H12N2O3
chebi:37065				purine 2'-deoxyribonucleoside 5'-tetraphosphate		purine 2'-deoxyribonucleoside 5'-tetraphosphates		chebi:37073		formula	
chebi:88478				DG(16:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)		DAG(16:0/22:5w6)	DG(38:5)	DAG(38:5)	DG(16:0/22:5w6)	Diacylglycerol(16:0/22:5n6)	642.993	Diacylglycerol	Diglyceride	(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	DG(16:0/22:5)	1-Palmitoyl-2-osbondoyl-sn-glycerol	Diacylglycerol(16:0/22:5w6)	Diacylglycerol(38:5)	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,30,32,39,42H,3-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3/b13-11-,18-17-,21-20-,26-24-,32-30-/t39-/m0/s1	DAG(16:0/22:5n6)	C41H70O5	DAG(16:0/22:5)	1-Palmitoyl-2-docosapentaenoyl-sn-glycerol	GHFNDQGKMZNZOE-OKDYJUGASA-N	Diacylglycerol(16:0/22:5)	DG(16:0/22:5n6)		chebi:18035		hmdb	HMDB07119;	;pmid	20671299;	;formula	C41H70O5
chebi:29596		chebi:34775		gibberellin A37		GA37	QYXZQZMPZUEEML-SQLMURCQSA-N	346.41740	InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1	2beta-hydroxy-1beta-methyl-8-methylidene-12-oxo-1alpha,4a-(methanooxymethano)-4aalpha,4bbeta-gibbane-10beta-carboxylic acid	C20H26O5	[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31COC2=O	(1R,2R,5R,8R,9S,10S,11S,17S)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1(5,8).0(1,10).0(2,8)]octadecane-9-carboxylic acid	Gibberellin A37 open lactone		chebi:20859	chebi:25000	chebi:38305		kegg	C11859;	;knapsack	C00000037;	;formula	C20H26O5
chebi:96309				(2S,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C27H34FN3O4	HVXCQDGXUZNQFT-XLNZFTOWSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)(C)O)O[C@@H]1CN(C)CC3=CC(=CC=C3)F)[C@H](C)CO	InChI=1S/C27H34FN3O4/c1-18-14-31(19(2)17-32)26(33)23-12-20(9-10-27(3,4)34)13-29-25(23)35-24(18)16-30(5)15-21-7-6-8-22(28)11-21/h6-8,11-13,18-19,24,32,34H,14-17H2,1-5H3/t18-,19+,24+/m0/s1	483.576				lincs	LSM-7688;	;formula	C27H34FN3O4
chebi:89369				PC(20:0/20:3(5Z,8Z,11Z))		Phosphatidylcholine(40:3)	C48H90NO8P	(2-{[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(icosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(20:0/20:3)	PC aa C40:3	C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Lecithin	GPCho(40:3)	Phosphatidylcholine(20:0/20:3n9)	840.206	Phosphatidylcholine(20:0/20:3w9)	GPCho(20:0/20:3n9)	PC(20:0/20:3w9)	PC(20:0/20:3n9)	Phosphatidylcholine(20:0/20:3)	InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,27,29,33,35,46H,6-20,22,24-26,28,30-32,34,36-45H2,1-5H3/b23-21-,29-27-,35-33-/t46-/m1/s1	DRLPGXPQVTVTPF-WZCTXQQESA-N	PC(20:0/20:3)	1-Arachidonyl-2-meadoyl-sn-glycero-3-phosphocholine	PC(40:3)	GPCho(20:0/20:3w9)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08277;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C48H90NO8P;	;pmid	24023812
chebi:89921				1,4,5-Trimethyl-naphtalene		FSAWRQYDMHSDRN-UHFFFAOYSA-N	C13H14	1,4,5-trimethylnaphthalene	170.251	InChI=1S/C13H14/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h4-8H,1-3H3	CC1=C2C=CC=C(C2=C(C=C1)C)C				hmdb	HMDB59733;	;pmid	22284503;	;formula	C13H14
chebi:83695				(2-chlorophenyl)(4-fluorophenyl)pyrimidin-5-ylmethanol		OC(c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl	C17H12ClFN2O	314.74100	InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H	SAPGTCDSBGMXCD-UHFFFAOYSA-N	(2-chlorophenyl)(4-fluorophenyl)pyrimidin-5-ylmethanol		chebi:26878		formula	C17H12ClFN2O
chebi:29043		chebi:21945	chebi:21946	chebi:12704		O-beta-D-glucosyl-cis-zeatin		C\\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\\CNc1ncnc2[nH]cnc12	C16H23N5O6	cis-Zeatin-O-glucoside	(2Z)-2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-yl beta-D-glucopyranoside	UUPDCCPAOMDMPT-MTQUCLQASA-N	InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2-/t9-,11-,12+,13-,16-/m1/s1	O-beta-D-glucosyl-cis-zeatin	381.38392		chebi:38646		beilstein	6540777;	;kegg	C15546;	;formula	C16H23N5O6
chebi:120108				1-[(2S,3S,6S)-6-[2-[4-(4-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propan-2-ylurea		C20H28FN5O3	405.467	InChI=1S/C20H28FN5O3/c1-13(2)22-20(28)23-17-8-7-16(29-19(17)12-27)9-10-26-11-18(24-25-26)14-3-5-15(21)6-4-14/h3-6,11,13,16-17,19,27H,7-10,12H2,1-2H3,(H2,22,23,28)/t16-,17-,19+/m0/s1	IVGXTVZUVQFGHY-JENIJYKNSA-N	CC(C)NC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CCN2C=C(N=N2)C3=CC=C(C=C3)F				lincs	LSM-31551;	;formula	C20H28FN5O3
chebi:32918		chebi:44550	chebi:25473	chebi:31044		1-naphthylacetic acid		naphthalene-1-acetic acid	alpha-naphthaleneacetic acid	NAA	OC(=O)Cc1cccc2ccccc12	1-naphthaleneacetic acid	C12H10O2	1-Naphthylacetic acid	PRPINYUDVPFIRX-UHFFFAOYSA-N	InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)	naphthalen-1-ylacetic acid	alpha-NAA	NAPHTHALEN-1-YL-ACETIC ACID	186.20660		chebi:35629		wikipedia	1-Naphthaleneacetic_acid;	;beilstein	1308415;	;pdbechem	NLA;	;kegg	C13014	D01558;	;formula	C12H10O2;	;gmelin	2062516;	;cas	86-87-3;	;drugbank	DB01750;	;pmid	24272685	24690897;	;reaxys	1308415
chebi:766				16-Glucuronide-estriol		InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@@H]2O	16-Glucuronide-estriol	(2S,3S,4S,5R,6R)-6-{[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-13-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	16alpha,17beta-Estriol 16-(beta-D-glucuronide)	C24H32O9	16alpha,17beta-Estriol 16-(beta-delta-glucuronide)	464.506	FQYGGFDZJFIDPU-JRSYHJKYSA-N	16-Glucuronide-Estriol				kegg	C05504;	;hmdb	HMDB06766;	;formula	C24H32O9;	;cas	1852-50-2;	;metacyc	Beta-D-Glucuronides;	;pmid	16586468	2994907
chebi:26930				tetrakis-L-cysteinyl tetrairon tetrasulfide		tetra-mu3-sulfidotetrakis(S-cysteinyliron)	tetrakis-L-cysteinyl tetrairon tetrasulfide		chebi:49883		
chebi:15801		chebi:10974	chebi:18650		(R)-2-hydroxyglutarate(2-)		(2R)-2-hydroxypentanedioate	(R)-2-hydroxyglutarate	HWXBTNAVRSUOJR-GSVOUGTGSA-L	InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m1/s1	C5H6O5	146.09814	O[C@H](CCC([O-])=O)C([O-])=O		chebi:11596		kegg	C01087;	;metacyc	R-2-HYDROXYGLUTARATE;	;formula	C5H6O5
chebi:123843				1-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C29H42N4O5	HNFJEPMYRFFBAZ-HQKZVIGLSA-N	526.669	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CNC	InChI=1S/C29H42N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,34H,8-10,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21+,22+,27-/m0/s1		chebi:24995		lincs	LSM-35285;	;formula	C29H42N4O5
chebi:120816				2-chloro-5-(2-cinnamylidenehydrazinyl)benzoic acid		IIYBXMWVSGZMSX-UHFFFAOYSA-N	C1=CC=C(C=C1)C=CC=NNC2=CC(=C(C=C2)Cl)C(=O)O	300.740	InChI=1S/C16H13ClN2O2/c17-15-9-8-13(11-14(15)16(20)21)19-18-10-4-7-12-5-2-1-3-6-12/h1-11,19H,(H,20,21)	C16H13ClN2O2		chebi:22723		lincs	LSM-32259;	;formula	C16H13ClN2O2
chebi:8599				Provincialin		Provincialin	RQCXPCGOVWKZCE-UUFJRKJUSA-N	518.554	InChI=1S/C27H34O10/c1-6-19(13-29)26(32)34-14-20(9-10-28)27(33)37-22-11-15(2)7-8-21(35-18(5)30)16(3)12-23-24(22)17(4)25(31)36-23/h6-7,9,12,21-24,28-29H,4,8,10-11,13-14H2,1-3,5H3/b15-7+,16-12-,19-6+,20-9+/t21-,22+,23+,24+/m0/s1	C\\C=C(/CO)C(=O)OC\\C(=C/CO)C(=O)O[C@@H]1C\\C(C)=C\\C[C@H](OC(C)=O)\\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12	C27H34O10		chebi:73011		cas	40328-96-9;	;kegg	C09533;	;knapsack	C00003354;	;formula	C27H34O10
chebi:58033				2-phosphonatoglycolate(3-)		2-phosphonatoglycolate	153.00740	2-phosphoglycolate	[O-]C(=O)COP([O-])([O-])=O	InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-3	ASCFNMCAHFUBCO-UHFFFAOYSA-K	(phosphonatooxy)acetate	C2H2O6P	2-phosphonatoglycolate trianion	2-(phosphonatooxy)acetate		chebi:35757		reaxys	3667187;	;formula	C2H2O6P
chebi:67742				Trigohownin A, (rel)-		CMGMKUFDWUSAQX-BJKYFUTKSA-N	734.78540	InChI=1S/C40H46O13/c1-20(2)37(46)31-22(4)38-28-19-21(3)30(47-23(5)41)39(28,49-25(7)43)35(45)36(8,52-34(44)26-15-11-9-12-16-26)32(48-24(6)42)29(38)33(37)51-40(50-31,53-38)27-17-13-10-14-18-27/h9-18,21-22,28-33,35,45-46H,1,19H2,2-8H3/t21-,22+,28-,29-,30-,31-,32-,33+,35+,36+,37-,38-,39+,40?/m0/s1	[H][C@@]12OC3(O[C@@H]([C@@H](C)[C@]4(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(OC(C)=O)[C@H](O)[C@](C)(OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@]14[H])[C@@]2(O)C(C)=C)c1ccccc1	C40H46O13				pmid	21520897;	;formula	C40H46O13
chebi:129891				1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-[oxo(2-pyrazinyl)methyl]-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		463.530	CC(=O)N1CC2(CCN(CC2)C(=O)C3=NC=CN=C3)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C	SLZGQCVOMHOTHN-OAQYLSRUSA-N	InChI=1S/C25H29N5O4/c1-16(32)30-15-25(6-10-29(11-7-25)24(33)19-13-26-8-9-27-19)22-18-5-4-17(34-3)12-20(18)28(2)23(22)21(30)14-31/h4-5,8-9,12-13,21,31H,6-7,10-11,14-15H2,1-3H3/t21-/m1/s1	C25H29N5O4				lincs	LSM-41442;	;formula	C25H29N5O4
chebi:120814				5-[(2-chlorophenyl)methylsulfonyl]-1-(2,6-dimethylphenyl)tetrazole		GUOPMMJQELJQJM-UHFFFAOYSA-N	362.836	InChI=1S/C16H15ClN4O2S/c1-11-6-5-7-12(2)15(11)21-16(18-19-20-21)24(22,23)10-13-8-3-4-9-14(13)17/h3-9H,10H2,1-2H3	C16H15ClN4O2S	CC1=C(C(=CC=C1)C)N2C(=NN=N2)S(=O)(=O)CC3=CC=CC=C3Cl				lincs	LSM-32257;	;formula	C16H15ClN4O2S
chebi:98539				N-[(4S,7S,8S)-5-(1,3-benzodioxole-5-carbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		561.649	UZJARJIYRQCXCT-DPOKWSEZSA-N	C27H35N3O8S	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC4=C(C=C3)OCO4)C	InChI=1S/C27H35N3O8S/c1-6-39(33,34)28-20-8-10-22-21(12-20)27(32)29(4)14-25(35-5)17(2)13-30(18(3)15-36-22)26(31)19-7-9-23-24(11-19)38-16-37-23/h7-12,17-18,25,28H,6,13-16H2,1-5H3/t17-,18-,25+/m0/s1		chebi:24995		lincs	LSM-9918;	;formula	C27H35N3O8S
chebi:108055				4-bromo-N'-[(4-bromophenyl)-oxomethyl]-1-methyl-3-pyrazolecarbohydrazide		InChI=1S/C12H10Br2N4O2/c1-18-6-9(14)10(17-18)12(20)16-15-11(19)7-2-4-8(13)5-3-7/h2-6H,1H3,(H,15,19)(H,16,20)	JZKMEYUHZBAFIO-UHFFFAOYSA-N	CN1C=C(C(=N1)C(=O)NNC(=O)C2=CC=C(C=C2)Br)Br	402.041	C12H10Br2N4O2				lincs	LSM-19432;	;formula	C12H10Br2N4O2
chebi:93388				N-[3-(4-morpholinylsulfonyl)phenyl]-4-(2-oxo-1-pyrrolidinyl)benzamide		C1CC(=O)N(C1)C2=CC=C(C=C2)C(=O)NC3=CC(=CC=C3)S(=O)(=O)N4CCOCC4	HCHQMTSFRNJTLA-UHFFFAOYSA-N	429.491	InChI=1S/C21H23N3O5S/c25-20-5-2-10-24(20)18-8-6-16(7-9-18)21(26)22-17-3-1-4-19(15-17)30(27,28)23-11-13-29-14-12-23/h1,3-4,6-9,15H,2,5,10-14H2,(H,22,26)	C21H23N3O5S		chebi:22702		lincs	LSM-3772;	;formula	C21H23N3O5S
chebi:131981				(1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylate		C1=CC=CC2=C1N[C@]3([C@@H](C=CCC3=N2)C(=O)[O-])[H]	C13H11N2O2	RMSOWPIMGWWPCR-PELKAZGASA-M	(1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylate	InChI=1S/C13H12N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-6,8,12,15H,7H2,(H,16,17)/p-1/t8-,12+/m1/s1	227.239		chebi:63473	chebi:35757		metacyc	CPD-19105;	;formula	C13H11N2O2;	;pmid	23897464
chebi:73304				(dT)10		5'-T10	deoxythymidylic acid decanucleotide	InChI=1S/C100H132N20O71P10/c1-41-21-111(91(132)101-81(41)122)71-11-51(121)61(173-71)31-164-193(145,146)184-53-13-73(113-23-43(3)83(124)103-93(113)134)175-63(53)33-166-195(149,150)186-55-15-75(115-25-45(5)85(126)105-95(115)136)177-65(55)35-168-197(153,154)188-57-17-77(117-27-47(7)87(128)107-97(117)138)179-67(57)37-170-199(157,158)190-59-19-79(119-29-49(9)89(130)109-99(119)140)181-69(59)39-172-201(161,162)191-60-20-80(120-30-50(10)90(131)110-100(120)141)182-70(60)40-171-200(159,160)189-58-18-78(118-28-48(8)88(129)108-98(118)139)180-68(58)38-169-198(155,156)187-56-16-76(116-26-46(6)86(127)106-96(116)137)178-66(56)36-167-196(151,152)185-54-14-74(114-24-44(4)84(125)104-94(114)135)176-64(54)34-165-194(147,148)183-52-12-72(174-62(52)32-163-192(142,143)144)112-22-42(2)82(123)102-92(112)133/h21-30,51-80,121H,11-20,31-40H2,1-10H3,(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,101,122,132)(H,102,123,133)(H,103,124,134)(H,104,125,135)(H,105,126,136)(H,106,127,137)(H,107,128,138)(H,108,129,139)(H,109,130,140)(H,110,131,141)(H2,142,143,144)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+/m0/s1	thymidylic acid decanucleotide	XZAYUFZEEXJSEP-QTARTGBFSA-N	thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-[5']thymidylic acid	oligo-T 10-mer	decathymidylic acid	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(O)=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O	2'-deoxythymidylic acid decanucleotide	C100H132N20O71P10	thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-5'-thymidylic acid	decadeoxyoligothymidine	3059.94710				patent	US7276598;	;reaxys	6465505;	;formula	C100H132N20O71P10;	;pmid	19356930	8647821
chebi:110058				1-[[(4R,5R)-8-(2-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		C25H34FN3O5S	InChI=1S/C25H34FN3O5S/c1-5-12-27-25(31)28(4)15-23-17(2)14-29(18(3)16-30)35(32,33)24-11-10-19(13-22(24)34-23)20-8-6-7-9-21(20)26/h6-11,13,17-18,23,30H,5,12,14-16H2,1-4H3,(H,27,31)/t17-,18-,23+/m1/s1	CCCNC(=O)N(C)C[C@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=CC=C3F)[C@H](C)CO)C	507.620	YZGVRROAGSWMNC-PNCHPQGNSA-N				lincs	LSM-21485;	;formula	C25H34FN3O5S
chebi:31143				7-O-methylvitexin 2''-O-alpha-L-rhamnoside		(1S)-1,5-anhydro-2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]-D-glucitol	Isoswertisin 2''-rhamnoside	C28H32O14	(1S)-1,5-anhydro-2-O-(alpha-L-rhamnopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]-D-glucitol	HFUYHHROXLKXRR-WBXLRLGPSA-N	592.54530	7-O-Methylvitexin 2''-O-beta-L-rhamnoside	COc1cc(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	2''-O-Rhamnosylisoswertisin	InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3/t10-,17+,20-,21+,22+,23-,24+,26-,27+,28-/m0/s1		chebi:25401		cas	64821-00-7;	;kegg	C12629;	;knapsack	C00006278;	;formula	C28H32O14;	;reaxys	21259603
chebi:69325				(1R,5R,6S,7R,8S,10R)-8-hydroxy-4-oxopseudoguai-2(3),11(13)-dien-12,6-olide		InChI=1S/C15H18O4/c1-7-6-10(16)12-8(2)14(18)19-13(12)15(3)9(7)4-5-11(15)17/h4-5,7,9-10,12-13,16H,2,6H2,1,3H3/t7-,9+,10+,12-,13+,15+/m1/s1	C15H18O4	C[C@@H]1C[C@H](O)[C@@H]2[C@H](OC(=O)C2=C)[C@@]2(C)[C@H]1C=CC2=O	(3aR,4S,6R,6aR,9aR,9bS)-4-hydroxy-6,9a-dimethyl-3-methylidene-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dione	262.30100	AOWQDAQVNAATGF-GSNHZRAGSA-N		chebi:76704	chebi:37581	chebi:3992	chebi:35681		reaxys	21902552;	;formula	C15H18O4;	;pmid	21894898
chebi:16612		chebi:12066	chebi:20497	chebi:1978		5'-phosphonucleoside 3'-diphosphate		a 5'-phosphonucleoside 3'-diphosphate	5'-phosphonucleoside 3'-diphosphates	5'-Phosphonucleoside 3'-diphosphate		chebi:16492		kegg	C04292;	;formula	
chebi:36163				ferroheme a		ZGGYGTCPXNDTRV-ONCSLILDSA-L	[H]C(=O)C1=C(CCC(O)=O)C2=[N+]3C1=Cc1c(C)c(C(O)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2	852.83700	InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;	[3,3'-{7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13-trimethylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)}dipropanoato(2-)]iron	(cytoporphyrinato)iron(II)	C49H56FeN4O6		chebi:24479		beilstein	1206306;	;kegg	C15670;	;formula	C49H56FeN4O6
chebi:51226				epicocconone		Lava Purple	JKMBMIMLVFMXRW-LYYFRFARSA-N	C23H22O7	Lightning Fast	Deep Purple	410.41658	C\\C=C\\C=C\\C=C\\C(=O)\\C=C(O)\\C1=C2C=C3C[C@@H](CO)OC=C3C(=O)[C@@]2(C)OC1=O	(6S,9aS)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-3-oxodeca-1,4,6,8-tetraen-1-yl]-9a-methyl-5,6-dihydro-2H-furo[3,2-g]isochromene-2,9(9aH)-dione	InChI=1S/C23H22O7/c1-3-4-5-6-7-8-15(25)11-19(26)20-18-10-14-9-16(12-24)29-13-17(14)21(27)23(18,2)30-22(20)28/h3-8,10-11,13,16,24,26H,9,12H2,1-2H3/b4-3+,6-5+,8-7+,19-11-/t16-,23-/m0/s1				beilstein	9529236;	;formula	C23H22O7
chebi:38505				isoprocarb		2-isopropylphenyl methylcarbamate	o-Isopropylphenol methylcarbamate	QBSJMKIUCUGGNG-UHFFFAOYSA-N	CNC(=O)Oc1ccccc1C(C)C	2-(1-Methylethyl)phenyl methylcarbamate	C11H15NO2	N-Methyl-2-isopropylphenylcarbam	o-Isopropylphenyl N-methylcarbamate	o-Cumenyl methylcarbamate	o-Isopropylphenyl methylcarbamate	2-(propan-2-yl)phenyl methylcarbamate	2-(1-Methylethyl)phenol methylcarbamate	InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)	o-Cumenyl N-methylcarbamate	193.24234		chebi:23003		beilstein	1875020;	;cas	2631-40-5;	;kegg	C18418;	;formula	C11H15NO2
chebi:27626		chebi:1370	chebi:11687	chebi:19871		3,4-dehydrothiomorpholine-3-carboxylic acid		145.18000	5,6-dihydro-2H-1,4-thiazine-3-carboxylic acid	OC(=O)C1=NCCSC1	3,4-dehydrothiomorpholine-3-carboxylate	3,4-dehydro-1,4-thiomorpholine-3-carboxylate	C5H7NO2S	HRXJCQXGAHSUJC-UHFFFAOYSA-N	InChI=1S/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)	3,4-Dehydrothiomorpholine-3-carboxylate		chebi:36223		kegg	C04445;	;formula	C5H7NO2S
chebi:109871				N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide		C26H36N4O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@H]1CN(C)C(=O)C4CCCCC4)[C@@H](C)CO	516.655	JHVMXPAASGDEJW-IMWIBFENSA-N	InChI=1S/C26H36N4O5S/c1-18-14-30(19(2)16-31)36(33,34)25-10-9-21(22-12-27-17-28-13-22)11-23(25)35-24(18)15-29(3)26(32)20-7-5-4-6-8-20/h9-13,17-20,24,31H,4-8,14-16H2,1-3H3/t18-,19+,24+/m1/s1				lincs	LSM-21299;	;formula	C26H36N4O5S
chebi:124231				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO	WZMFZVAQVUXYGZ-QFWOEDSFSA-N	InChI=1S/C31H44N4O6/c1-22-18-35(23(2)21-36)31(38)27-17-25(32-30(37)11-12-34-13-15-40-16-14-34)7-10-28(27)41-29(22)20-33(3)19-24-5-8-26(39-4)9-6-24/h5-10,17,22-23,29,36H,11-16,18-21H2,1-4H3,(H,32,37)/t22-,23+,29+/m0/s1	C31H44N4O6	568.705				lincs	LSM-35673;	;formula	C31H44N4O6
chebi:108118				2-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-oxomethyl]-3-methyl-3-bicyclo[2.2.1]hept-5-enecarboxylic acid		InChI=1S/C21H25NO5S/c1-3-27-19(24)15-13-6-4-5-7-14(13)28-18(15)22-17(23)16-11-8-9-12(10-11)21(16,2)20(25)26/h8-9,11-12,16H,3-7,10H2,1-2H3,(H,22,23)(H,25,26)	403.494	CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3C4CC(C3(C)C(=O)O)C=C4	C21H25NO5S	MYCPMISCHRNPFC-UHFFFAOYSA-N		chebi:48436		lincs	LSM-19495;	;formula	C21H25NO5S
chebi:72724				3beta,6beta-dihydroxy-5beta-cholan-24-oic acid		DGABKXLVXPYZII-UNSLZIRMSA-N	C24H40O4	InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O	392.57200		chebi:36836	chebi:23775	chebi:3098		pmid	23078175;	;reaxys	3218393;	;formula	C24H40O4;	;lipid_maps_instance	LMST04010027
chebi:76494				(3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-CoA(4-)		DLISGWFAFHLYFB-YNVXCXPQSA-J	InChI=1S/C49H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,35-38,42-44,48,57,60-61H,4,7,10,13,16,19,22-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t37-,38-,42-,43-,44+,48-/m1/s1	(3R)-hydroxy-(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA	(R)-3-hydroxy-(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-coenzyme A(4-)	(R)-3-OH-C28:6(omega-3)-CoA(4-)	D-3-hydroxy-(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4-)	1174.13400	C49H74N7O18P3S	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(R)-3-hydroxy-(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosa-10,13,16,19,22,25-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-coenzyme A(4-)		chebi:57319	chebi:65102		formula	C49H74N7O18P3S
chebi:98663				[(2S,3S,6R)-3-amino-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-2-oxanyl]methanol		C15H21N5O2	303.360	UZCFPAZMYSFTCU-TYNCELHUSA-N	InChI=1S/C15H21N5O2/c16-12-5-4-11(22-15(12)10-21)6-8-20-9-14(18-19-20)13-3-1-2-7-17-13/h1-3,7,9,11-12,15,21H,4-6,8,10,16H2/t11-,12+,15-/m1/s1	C1C[C@@H]([C@H](O[C@H]1CCN2C=C(N=N2)C3=CC=CC=N3)CO)N				lincs	LSM-10042;	;formula	C15H21N5O2
chebi:122462				N-[(2R,3S,6R)-6-[2-[[cyclohexyl(oxo)methyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridinecarboxamide		389.489	C1CCC(CC1)C(=O)NCC[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CC=CC=N3	InChI=1S/C21H31N3O4/c25-14-19-17(24-21(27)18-8-4-5-12-22-18)10-9-16(28-19)11-13-23-20(26)15-6-2-1-3-7-15/h4-5,8,12,15-17,19,25H,1-3,6-7,9-11,13-14H2,(H,23,26)(H,24,27)/t16-,17+,19+/m1/s1	C21H31N3O4	VLQCPCSLOMVUJP-AOIWGVFYSA-N				lincs	LSM-33905;	;formula	C21H31N3O4
chebi:77729				tenovin-6		BVJSXSQRIUSRCO-UHFFFAOYSA-N	CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(cc2)C(C)(C)C)cc1	C25H34N4O2S	4-tert-butyl-N-[(4-{[5-(dimethylamino)pentanoyl]amino}phenyl)carbamothioyl]benzamide	454.62800	InChI=1S/C25H34N4O2S/c1-25(2,3)19-11-9-18(10-12-19)23(31)28-24(32)27-21-15-13-20(14-16-21)26-22(30)8-6-7-17-29(4)5/h9-16H,6-8,17H2,1-5H3,(H,26,30)(H2,27,28,31,32)		chebi:29347		pmid	23429453	22517433	23460888	24512730	23029150;	;formula	C25H34N4O2S;	;reaxys	13113367
chebi:123530				2-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]benzamide		GXRAKWRWAOCDKZ-DZFGPLHGSA-N	InChI=1S/C22H27FN2O5S/c23-19-9-5-4-8-18(19)22(27)25-20-11-10-17(30-21(20)14-26)12-13-24-31(28,29)15-16-6-2-1-3-7-16/h1-9,17,20-21,24,26H,10-15H2,(H,25,27)/t17-,20-,21+/m0/s1	450.526	C1C[C@@H]([C@H](O[C@@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=CC=CC=C3F	C22H27FN2O5S				lincs	LSM-34972;	;formula	C22H27FN2O5S
chebi:72971				N-hexacosanoylsphingosine 1-phosphate(2-)		N-hexacosanoylsphing-4-enine-1-phosphate	CerP(d18:1/26:0)	(2S,3R,4E)-2-(hexacosanoylamino)-3-hydroxyoctadec-4-en-1-yl phosphate	InChI=1S/C44H88NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(47)45-42(41-51-52(48,49)50)43(46)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h37,39,42-43,46H,3-36,38,40-41H2,1-2H3,(H,45,47)(H2,48,49,50)/p-2/b39-37+/t42-,43+/m0/s1	APJQQWPKXQLDRV-GVOPMEMSSA-L	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])([O-])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	N-(hexacosanoyl)sphing-4-enine-1-phosphate	756.13050	C44H86NO6P		chebi:57674		formula	C44H86NO6P
chebi:30526		chebi:19026	chebi:11251		1-aminocyclopropanecarboxylate		ACC	InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)/p-1	C4H6NO2	100.09598	NC1(CC1)C([O-])=O	PAJPWUMXBYXFCZ-UHFFFAOYSA-M	1-aminocyclopropane-1-carboxylate		chebi:33558		beilstein	5501203;	;um-bbd_compid	c0352;	;kegg	C01234;	;formula	C4H6NO2
chebi:118351				N-[(2R,3S,6R)-6-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1,3-benzodioxole-5-carboxamide		MSTFBRZSUKBDPT-JTAQYXEDSA-N	450.485	C25H26N2O6	InChI=1S/C25H26N2O6/c28-13-23-20(27-25(30)17-5-8-21-22(11-17)32-14-31-21)7-6-19(33-23)12-24(29)26-18-9-15-3-1-2-4-16(15)10-18/h1-8,11,18-20,23,28H,9-10,12-14H2,(H,26,29)(H,27,30)/t19-,20-,23-/m0/s1	C1C(CC2=CC=CC=C21)NC(=O)C[C@@H]3C=C[C@@H]([C@@H](O3)CO)NC(=O)C4=CC5=C(C=C4)OCO5				lincs	LSM-29800;	;formula	C25H26N2O6
chebi:128037				1-[[(2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO	InChI=1S/C27H38N4O5/c1-18-15-31(19(2)17-32)26(33)14-20-13-22(29(3)4)9-12-24(20)36-25(18)16-30(5)27(34)28-21-7-10-23(35-6)11-8-21/h7-13,18-19,25,32H,14-17H2,1-6H3,(H,28,34)/t18-,19-,25+/m0/s1	C27H38N4O5	ATOUFFMQMQIITO-XHNVNVPESA-N	498.615				lincs	LSM-39593;	;formula	C27H38N4O5
chebi:116708				2-chloro-N-[5-ethyl-3-[(4-methylphenyl)-oxomethyl]-2-thiophenyl]acetamide		RUOYSSXJCXTPGP-UHFFFAOYSA-N	CCC1=CC(=C(S1)NC(=O)CCl)C(=O)C2=CC=C(C=C2)C	InChI=1S/C16H16ClNO2S/c1-3-12-8-13(16(21-12)18-14(19)9-17)15(20)11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3,(H,18,19)	321.823	C16H16ClNO2S		chebi:76224		lincs	LSM-28161;	;formula	C16H16ClNO2S
chebi:109186				[4-[5-tert-butyl-3-(phenylmethyl)-7-triazolo[4,5-d]pyrimidinyl]-1-piperazinyl]-(2-furanyl)methanone		445.518	PITQDHHHZHJSFE-UHFFFAOYSA-N	CC(C)(C)C1=NC2=C(C(=N1)N3CCN(CC3)C(=O)C4=CC=CO4)N=NN2CC5=CC=CC=C5	InChI=1S/C24H27N7O2/c1-24(2,3)23-25-20(29-11-13-30(14-12-29)22(32)18-10-7-15-33-18)19-21(26-23)31(28-27-19)16-17-8-5-4-6-9-17/h4-10,15H,11-14,16H2,1-3H3	C24H27N7O2				lincs	LSM-20583;	;formula	C24H27N7O2
chebi:84072				hexadecyl elaidate		hexadecyl (9E)-octadec-9-enoate	CCCCCCCCCCCCCCCCOC(=O)CCCCCCC\\C=C\\CCCCCCCC	506.88660	hexadecanyl (9E)-octadecenoate	InChI=1S/C34H66O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-33H2,1-2H3/b19-17+	C34H66O2	JYTMDBGMUIAIQH-HTXNQAPBSA-N		chebi:10036		reaxys	1716753;	;formula	C34H66O2
chebi:58559				UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl-L-lysinate(3-)		1004.75670	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC([O-])=O)C(=O)N[C@@H](CCCC[NH3+])C([O-])=O	RLNOPSGEZLGFAH-QCUJSUFMSA-K	InChI=1S/C34H55N7O24P2/c1-14(28(50)38-17(7-8-22(45)46)30(52)39-18(32(53)54)6-4-5-10-35)36-29(51)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,51)(H,37,43)(H,38,50)(H,39,52)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/p-3/t14-,15+,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33?/m0/s1	C34H52N7O24P2		chebi:35693		formula	C34H52N7O24P2
chebi:81803				Metaflumizone		MIFOMMKAVSCNKQ-HWIUFGAZSA-N	FC(F)(F)Oc1ccc(NC(=O)N\\N=C(\\Cc2ccc(cc2)C#N)c2cccc(c2)C(F)(F)F)cc1	C24H16F6N4O2	506.39990	InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21-		chebi:87210		cas	139968-49-3;	;kegg	C18523;	;formula	C24H16F6N4O2
chebi:225238				benzylaminium		[NH3+]Cc1ccccc1	WGQKYBSKWIADBV-UHFFFAOYSA-O	phenylmethanaminium	benzylaminium(1+)	phenylmethylaminium	108.16100	InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2/p+1	benzylaminium cation	benzylamine	C7H10N	benzylammmonium				beilstein	12297043;	;gmelin	324961;	;formula	C7H10N;	;metacyc	BENZYLAMINE
chebi:110107				(2S)-2-[(4R,5R)-8-(1-cyclopentenyl)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C26H40N2O5S/c1-19-15-28(20(2)18-29)34(30,31)26-9-8-23(22-6-4-5-7-22)14-24(26)33-25(19)17-27(3)16-21-10-12-32-13-11-21/h6,8-9,14,19-21,25,29H,4-5,7,10-13,15-18H2,1-3H3/t19-,20+,25+/m1/s1	C26H40N2O5S	492.673	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	WLSSZJWPMNLWIC-RNHFSVANSA-N		chebi:35618		lincs	LSM-21534;	;formula	C26H40N2O5S
chebi:89723				Butyl 3-methylbutanoate		N-Butyl 3-methylbutanoate	Butyl isovalerate	InChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3	Butyl isopentanoate	Butanoic acid, 3-methyl-, butyl ester	C9H18O2	butyl 3-methylbutanoate	N-Butyl isovalerate	Butyl 3-methylbutyrate	AYWJSCLAAPJZEF-UHFFFAOYSA-N	N-Butyl isopentanoate	Butyl isovalerianate	FEMA 2218	158.238	1-Butyl isovalerate	CCCCOC(CC(C)C)=O		chebi:35748		cas	109-19-3;	;hmdb	HMDB32042;	;pmid	23454028;	;formula	C9H18O2
chebi:65651				colossolactone VIII		C32H42O7	InChI=1S/C32H42O7/c1-17-14-25(34)28(38-29(17)36)18(2)24-16-26(37-19(3)33)32(7)23-10-9-22-20(8-11-27(35)39-30(22,4)5)15-21(23)12-13-31(24,32)6/h8,11,14-15,18,22,24-26,28,34H,9-10,12-13,16H2,1-7H3/t18-,22+,24+,25+,26+,28-,31+,32+/m0/s1	(22S, 23R)-A,B-dihomo-19-nor-15-beta-acetoxy-23-hydroxy-4-oxa-3-oxolanosta-1,8,19,24-tetraen-26,22-olide	538.67170	(1R,3R,3aR,11aR,13bR)-3-{(1S)-1-[(2S,3R)-3-hydroxy-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-3a,11,11,13b-tetramethyl-9-oxo-1,2,3,3a,4,5,9,11,11a,12,13,13b-dodecahydroindeno[5',4':4,5]cyclohepta[1,2-c]oxepin-1-yl acetate	[H][C@]1(OC(=O)C(C)=C[C@H]1O)[C@@H](C)[C@@]1([H])C[C@@H](OC(C)=O)[C@@]2(C)C3=C(CC[C@]12C)C=C1C=CC(=O)OC(C)(C)[C@]1([H])CC3	XNFBOJFRJTXMJL-OZXCYFAESA-N		chebi:47622	chebi:18946	chebi:50239	chebi:35681		reaxys	18836345;	;formula	C32H42O7;	;pmid	18547117
chebi:124876				1-[[(2R,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO	C29H36N4O4	FZIWMBCZXHBNOC-JVAFGIKQSA-N	504.622	InChI=1S/C29H36N4O4/c1-19-16-33(20(2)18-34)28(35)24-15-22(31(3)4)13-14-26(24)37-27(19)17-32(5)29(36)30-25-12-8-10-21-9-6-7-11-23(21)25/h6-15,19-20,27,34H,16-18H2,1-5H3,(H,30,36)/t19-,20+,27+/m1/s1				lincs	LSM-36318;	;formula	C29H36N4O4
chebi:17209		chebi:4584	chebi:23766	chebi:14161		dihydrosanguinarine		CN1Cc2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12	13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine	InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3	333.33744	13,14-dihydro-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine	dihydrosanguinarine	C20H15NO4	Dihydrosanguinarine	CIUHLXZTZWTVFL-UHFFFAOYSA-N	13,14-Dihydro-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine	dihydroavicine				kegg	C05191;	;formula	C20H15NO4;	;cas	3606-45-9;	;reaxys	48770;	;knapsack	C00001847	C00024647;	;pmid	20686258	19873781	20226485	20385218	18309269	11488467	17260290	18495316	19647059	19346183	12898646	18420297	21500094	11488455	19578993	20600683	20683512	19629460
chebi:73425				Asn-Pro		N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(O)=O	NP	L-asparaginyl-L-proline	229.23310	GADKFYNESXNRLC-WDSKDSINSA-N	N-P	L-Asn-L-Pro	InChI=1S/C9H15N3O4/c10-5(4-7(11)13)8(14)12-3-1-2-6(12)9(15)16/h5-6H,1-4,10H2,(H2,11,13)(H,15,16)/t5-,6-/m0/s1	C9H15N3O4		chebi:46761		hmdb	HMDB28739;	;reaxys	21341295;	;formula	C9H15N3O4
chebi:102754				LSM-14100		594.724	HAVPCKYPPPKWEI-SEXOINJZSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C31H38N4O6S/c1-19-15-35(20(2)17-36)31(37)29-28(25-13-9-10-14-26(25)34(29)6)24-12-8-7-11-23(24)18-40-27(19)16-33(5)42(38,39)30-21(3)32-41-22(30)4/h7-14,19-20,27,36H,15-18H2,1-6H3/t19-,20-,27-/m1/s1	C31H38N4O6S		chebi:46867		lincs	LSM-14100;	;formula	C31H38N4O6S
chebi:37759				hydridoborate(2-)		[B--][H]	BH(2-)	[BH](2-)	hydridoborate(2-)	11.81900	InChI=1S/BH/h1H/q-2	XXIVHZDCMHWIOX-UHFFFAOYSA-N	BH	boranediide				gmelin	2059822;	;formula	BH
chebi:108897				1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		InChI=1S/C28H34N4O4/c1-18-16-32(19(2)17-33)27(34)14-21-13-22(11-12-25(21)36-26(18)15-29-3)30-28(35)31-24-10-6-8-20-7-4-5-9-23(20)24/h4-13,18-19,26,29,33H,14-17H2,1-3H3,(H2,30,31,35)/t18-,19+,26-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CNC)[C@@H](C)CO	KOOMWTSRVMNQAA-UYXZNNOOSA-N	490.595	C28H34N4O4				lincs	LSM-20296;	;formula	C28H34N4O4
chebi:27786		chebi:5803	chebi:24652	chebi:5795		hydroxocobalamin		hydroxocobalamin	Hydroxocobalamin	1346.35510	Hydroxycobalamin	Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-hydroxocobamide	YOZNUFWCRFCGIH-WZHZPDAFSA-K	[H]O[Co-3]1234N5C6=C(C)C7=[N+]1C(=CC1=[N+]2C(=C(C)C2=[N+]3[C@@](C)([C@@]5([H])[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]3[C@@H](O)[C@H](O[C@@H]3CO)n3c[n+]4c4cc(C)c(C)cc34)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O	C62H89CoN13O15P	OH-Cbl	InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-3/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1	vitamin B-12b		chebi:23334		cas	13422-51-0;	;drugbank	DB00200;	;kegg	C08230	D01027;	;gmelin	5723;	;formula	C62H89CoN13O15P
chebi:92211				SL-327		C16H12F3N3S	C1(=CC=CC=C1C(F)(F)F)C(C#N)=C(N)SC2=CC=C(C=C2)N	alpha-{amino[(4-aminophenyl)thio]methylene}-2-(trifluoromethyl)benzeneacetonitrile	InChI=1S/C16H12F3N3S/c17-16(18,19)14-4-2-1-3-12(14)13(9-20)15(22)23-11-7-5-10(21)6-8-11/h1-8H,21-22H2	3-amino-3-[(4-aminophenyl)sulfanyl]-2-[2-(trifluoromethyl)phenyl]acrylonitrile	JLOXTZFYJNCPIS-UHFFFAOYSA-N	SL327	SL 327	335.348	3-amino-3-[(4-aminophenyl)thio]-2-[2-(trifluoromethyl)phenyl]-2-propenenitrile		chebi:47989	chebi:18379	chebi:16385		cas	305350-87-2;	;lincs	LSM-2253;	;pmid	21312031	18766328	21074569	10969080	12490588;	;formula	C16H12F3N3S;	;reaxys	9423720
chebi:27373		chebi:25849	chebi:7917		pantothenol		InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1	Thenalton	Pantothenyl alcohol	Pantothenol	Synapan	205.25150	Dexpanthenol	Ilopan	dexpanthenol	Panthoderm	SNPLKNRPJHDVJA-ZETCQYMHSA-N	Bepanthen	D(+)-Panthenol	d-Pantothenol	N-Pantoyl-propanolamine	(+)-Panthenol	D-Panthenol	CC(C)(CO)[C@@H](O)C(=O)NCCCO	Panadon	Bepantol	Pantol	(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide	Panthenol	D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide	(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide	D(+)-Pantothenyl alcohol	2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide	Bepanthene	Zentinic	d-Pantothenyl alcohol	Cozyme	Provitamin B	D-P-A Injection	C9H19NO4	Motilyn		chebi:22478	chebi:29347		wikipedia	Dexpanthenol;	;cas	81-13-0;	;kegg	D00193	C05944;	;formula	C9H19NO4;	;beilstein	1724947;	;patent	US2413077	GB582156	CH227706;	;pmid	24759689	24506320	25040679;	;reaxys	1724947
chebi:65852				(22E,24R)-5alpha,8alpha-epidioxyergosta-6,9,22-triene-3beta-ol-3-O-beta-D-glucopyranoside		[H][C@@]1(O[C@H]2CC[C@]3(C)C4=CC[C@]5(C)[C@]([H])(CC[C@@]5([H])[C@]44OO[C@@]3(C2)C=C4)[C@H](C)\\C=C\\[C@H](C)C(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C34H52O8	InChI=1S/C34H52O8/c1-19(2)20(3)7-8-21(4)23-9-10-25-31(23,5)13-12-26-32(6)14-11-22(17-33(32)15-16-34(25,26)42-41-33)39-30-29(38)28(37)27(36)24(18-35)40-30/h7-8,12,15-16,19-25,27-30,35-38H,9-11,13-14,17-18H2,1-6H3/b8-7+/t20-,21+,22-,23+,24+,25+,27+,28-,29+,30+,31+,32+,33+,34-/m0/s1	PIUDVAYSOWOHCO-UFXGVOTHSA-N	(3S,5S,8S,10R,13R,14R,17R)-17-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,3,4,10,12,13,14,15,16,17-decahydro-2H-5,8-epidioxycyclopenta[a]phenanthren-3-yl beta-D-glucopyranoside	588.77190		chebi:37424	chebi:25702		reaxys	9031469;	;formula	C34H52O8;	;pmid	11515573
chebi:99788				2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[(3-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide		C28H29N3O5	HIZAXMBYTZOIAT-UODIDJSMSA-N	487.548	InChI=1S/C28H29N3O5/c1-35-23-9-5-8-22(16-23)30-28(34)31-25-15-14-24(36-26(25)18-32)17-27(33)29-21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-16,24-26,32H,17-18H2,1H3,(H,29,33)(H2,30,31,34)/t24-,25+,26-/m1/s1	COC1=CC=CC(=C1)NC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4				lincs	LSM-11167;	;formula	C28H29N3O5
chebi:15533		chebi:41542	chebi:7724	chebi:14681	chebi:25651		octanoyl-CoA		Octanoyl-CoA	Octanoyl-coa	C8:0-CoA	octylyl-CoA	Coenzyme A, S-octanoate	capryloyl-coenzyme A	Octanoyl-coenzyme A	octanoylcoenzyme A	InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1	KQMZYOXOBSXMII-CECATXLMSA-N	octylyl-coenzyme A	C29H50N7O17P3S	893.73156	CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	8:0-CoA	capryloyl-CoA	3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)		chebi:61907		beilstein	6562085;	;kegg	C01944;	;hmdb	HMDB01070;	;formula	C29H50N7O17P3S;	;um-bbd_compid	c0048;	;cas	1264-52-4;	;drugbank	DB02910;	;pmid	8038175	4722901	2895026	11411544	7092822	8470910	729581;	;reaxys	8033230
chebi:31771				Lercanidipine hydrochloride		C36H41N3O6.HCl	Cardiovasc (TN)	Lercanidipine hydrochloride				cas	132866-11-6;	;kegg	D01849;	;formula	C36H41N3O6.HCl
chebi:121608				1-ethyl-5-(phenylmethyl)-1,3,5-triazinane-2-thione		OXOCBHPYFBVZDH-UHFFFAOYSA-N	235.350	CCN1CN(CNC1=S)CC2=CC=CC=C2	C12H17N3S	InChI=1S/C12H17N3S/c1-2-15-10-14(9-13-12(15)16)8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,13,16)		chebi:18000		lincs	LSM-33051;	;formula	C12H17N3S
chebi:112531				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-2-phenylacetamide		C24H35N5O4	MESWQEBVROHANN-IPJJNNNSSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)CC3=CC=CC=C3)[C@@H](C)CO	InChI=1S/C24H35N5O4/c1-18-14-28(19(2)16-30)23(31)10-7-11-29-21(13-25-26-29)17-33-22(18)15-27(3)24(32)12-20-8-5-4-6-9-20/h4-6,8-9,13,18-19,22,30H,7,10-12,14-17H2,1-3H3/t18-,19-,22-/m0/s1	457.567		chebi:24995		lincs	LSM-23941;	;formula	C24H35N5O4
chebi:105284				1-[(7-chloro-4-oxo-1H-quinazolin-2-yl)methyl]-4-piperidinecarboxamide		320.775	InChI=1S/C15H17ClN4O2/c16-10-1-2-11-12(7-10)18-13(19-15(11)22)8-20-5-3-9(4-6-20)14(17)21/h1-2,7,9H,3-6,8H2,(H2,17,21)(H,18,19,22)	C15H17ClN4O2	VVRPQDMWQSZIQK-UHFFFAOYSA-N	C1CN(CCC1C(=O)N)CC2=NC(=O)C3=C(N2)C=C(C=C3)Cl				lincs	LSM-16647;	;formula	C15H17ClN4O2
chebi:72097				phosphatidylserine 44:5(1-)		PS 44:5	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS(44:5)	893.2002	C50H87NO10P	phosphatidylserine(44:5)		chebi:57262		formula	C50H87NO10P
chebi:92096				5,7-dihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-8-phenyl-6-pyrano[3,2-g][1]benzopyranone		BPGVKIFGOXGHPB-UHFFFAOYSA-N	C25H24O5	CC(=CCC1=C2C(=C(C3=C1OC(=C(C3=O)O)C4=CC=CC=C4)O)C=CC(O2)(C)C)C	404.456	InChI=1S/C25H24O5/c1-14(2)10-11-17-23-16(12-13-25(3,4)30-23)19(26)18-20(27)21(28)22(29-24(17)18)15-8-6-5-7-9-15/h5-10,12-13,26,28H,11H2,1-4H3				lincs	LSM-2095;	;formula	C25H24O5
chebi:67894				uvaol		XUARCIYIVXVTAE-ZAPOICBTSA-N	C30H50O2	[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@]5(CO)CC[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C	442.71680	(3beta)-Urs-12-ene-3,28-diol	InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1				cas	545-46-0;	;pmid	21443171;	;formula	C30H50O2
chebi:15595		chebi:14556	chebi:25114		malate(2-)		malate anion	OC(CC([O-])=O)C([O-])=O	malate dianion	BJEPYKJPYRNKOW-UHFFFAOYSA-L	2-hydroxybutanedioate	mal	hydroxybutanedioic acid, ion(2-)	InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2	132.07156	C4H4O5		chebi:25115	chebi:61336		beilstein	3664410;	;kegg	C00711;	;formula	C4H4O5;	;gmelin	327305;	;cas	149-61-1;	;pmid	17190852;	;reaxys	3664410
chebi:110227				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		493.476	CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F	C24H26F3N3O5	LHJCGFYIVQCPBG-ZMUPPCTCSA-N	InChI=1S/C24H26F3N3O5/c1-30(2)21(32)11-16-10-18-17-9-15(7-8-19(17)35-22(18)20(12-31)34-16)29-23(33)28-14-5-3-13(4-6-14)24(25,26)27/h3-9,16,18,20,22,31H,10-12H2,1-2H3,(H2,28,29,33)/t16-,18+,20+,22-/m0/s1				lincs	LSM-21676;	;formula	C24H26F3N3O5
chebi:91761				cyclohexylmethyl-[3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid		CC(C1=CC(=C(C=C1)Cl)Cl)NCC(CP(=O)(CC2CCCCC2)O)O	408.300	C18H28Cl2NO3P	JGGVBBYJRQOPPA-UHFFFAOYSA-N	InChI=1S/C18H28Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,16,21-22H,2-6,10-12H2,1H3,(H,23,24)		chebi:23697		lincs	LSM-1642;	;formula	C18H28Cl2NO3P
chebi:94936				N-[(3S,9S,10R)-9-[[[anilino(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		InChI=1S/C36H52N4O6/c1-25-22-40(26(2)24-41)35(43)31-21-30(37-34(42)28-14-7-5-8-15-28)18-19-32(31)46-27(3)13-11-12-20-45-33(25)23-39(4)36(44)38-29-16-9-6-10-17-29/h6,9-10,16-19,21,25-28,33,41H,5,7-8,11-15,20,22-24H2,1-4H3,(H,37,42)(H,38,44)/t25-,26-,27+,33-/m1/s1	C36H52N4O6	636.823	LCGKYSOTAAWDQI-JIXXDEQJSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4		chebi:24995		lincs	LSM-6155;	;formula	C36H52N4O6
chebi:108136				N-[2-methoxy-5-(3-methyl-4-oxo-1-phthalazinyl)phenyl]-2-(4-methylphenoxy)acetamide		InChI=1S/C25H23N3O4/c1-16-8-11-18(12-9-16)32-15-23(29)26-21-14-17(10-13-22(21)31-3)24-19-6-4-5-7-20(19)25(30)28(2)27-24/h4-14H,15H2,1-3H3,(H,26,29)	CC1=CC=C(C=C1)OCC(=O)NC2=C(C=CC(=C2)C3=NN(C(=O)C4=CC=CC=C43)C)OC	C25H23N3O4	429.469	NRFRKRXQLASGDG-UHFFFAOYSA-N				lincs	LSM-19513;	;formula	C25H23N3O4
chebi:103205				LSM-14550		InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)26-14-8-7-13-25(26)24-12-6-5-11-23(24)20-38-28(21)18-31(3)39(35,36)29-16-10-9-15-27(29)37-4/h5-16,21-22,28,33H,17-20H2,1-4H3/t21-,22-,28+/m1/s1	C30H36N2O6S	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)[C@H](C)CO	552.684	IDILRECQKBLRIF-XJGOYTCSSA-N		chebi:35358		lincs	LSM-14550;	;formula	C30H36N2O6S
chebi:26872				terpene ketone				chebi:17087		formula	
chebi:88766				Dolichol-20		Dolichol (C100)	Dolichol phosphate	1382.375	Dolichol 20	Dolichyl phosphate	C100H164O	InChI=1S/C100H164O/c1-81(2)41-22-42-82(3)43-23-44-83(4)45-24-46-84(5)47-25-48-85(6)49-26-50-86(7)51-27-52-87(8)53-28-54-88(9)55-29-56-89(10)57-30-58-90(11)59-31-60-91(12)61-32-62-92(13)63-33-64-93(14)65-34-66-94(15)67-35-68-95(16)69-36-70-96(17)71-37-72-97(18)73-38-74-98(19)75-39-76-99(20)77-40-78-100(21)79-80-101/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,100-101H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78-80H2,1-21H3/b82-43+,83-45+,84-47+,85-49+,86-51-,87-53+,88-55+,89-57+,90-59+,91-61+,92-63+,93-65+,94-67+,95-69-,96-71+,97-73+,98-75+,99-77+	KEVPZUBEAUSPNJ-OYHKHEHLSA-N	OCCC(CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(\\CC\\C=C(\\CC\\C=C(\\CC\\C=C(\\CC\\C=C(\\CC\\C=C(\\CC\\C=C(\\CC\\C=C(\\CC\\C=C(\\CC/C=C(\\CC\\C=C(\\CC\\C=C(\\CC\\C=C(\\CC/C=C(/CCC=C(C)C)\\C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)\\C)\\C)\\C)\\C)C	Dolichol	(6E,10E,14E,18E,22Z,26E,30E,34E,38E,42E,46E,50E,54E,58Z,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaen-1-ol				wikipedia	Dolichol;	;cas	2067-66-5;	;hmdb	HMDB05176;	;pmid	8123674	15741281;	;formula	C100H164O
chebi:70327		chebi:10063		xanthochymol		C38H50O6	InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h12,14,16-17,19,27-28,39-40,42H,1,7,11,13,15,18,20-21H2,2-6,8-10H3/t27-,28+,37+,38-/m1/s1	Bicyclo(3.3.1)non-3-ene-2,9-dione, 3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methyl-2-butenyl)-5-(5-methyl-2-(1-methylethenyl)-5-hexenyl)-, (1S-(1alpha,5alpha,5(S*),7beta))	Xanthochymol	ZLMZRAYSIVLUPA-AKAMJVKKSA-N	CC(=C)CC[C@H](C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O)C(C)=C	602.80000				cas	52617-32-0;	;kegg	C09979;	;knapsack	C00003023;	;formula	C38H50O6;	;pmid	21028890
chebi:2490				6-oxohexanoic acid		adipic monoaldehyde	1-hexanal-6-carboxylic acid	5-carbohydroxy-1-pentanal	PNPPVRALIYXJBW-UHFFFAOYSA-N	adipic acid monoaldehyde	6-hydroxy caproic acid	5-formylvaleric acid	C6H10O3	InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)	adipic semialdehyde	6-Oxohexanoic acid	OC(=O)CCCCC=O	6-oxohexanoic acid	130.14180	adipic acid semialdehyde		chebi:76328	chebi:59202	chebi:26643	chebi:59554	chebi:35960		beilstein	1752422;	;cas	928-81-4;	;kegg	C06102;	;reaxys	1752422;	;formula	C6H10O3
chebi:27969		chebi:6774	chebi:25201		mesaconyl-CoA		2-methylfumaroyl-CoA	879.61886	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-3-carboxy-2-methylprop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	Mesaconyl-CoA	mesaconyl-coenzyme A	2-methylfumaroyl-coenzyme A	C\\C(=C/C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8+/t14-,18-,19-,20+,24-/m1/s1	LVBVWNJPMXCQJE-CBBDEUQJSA-N	C26H40N7O19P3S	Mesaconyl-C1-CoA		chebi:37555		kegg	C06028;	;pmid	19334594	18065535	405381;	;formula	C26H40N7O19P3S;	;metacyc	CPD-9408
chebi:93341				1-[2-[3-(dimethylamino)phenyl]-4-pyrimidinyl]-4-piperidinecarboxamide		CN(C)C1=CC=CC(=C1)C2=NC=CC(=N2)N3CCC(CC3)C(=O)N	C18H23N5O	325.409	InChI=1S/C18H23N5O/c1-22(2)15-5-3-4-14(12-15)18-20-9-6-16(21-18)23-10-7-13(8-11-23)17(19)24/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H2,19,24)	XBQFYTFSCZLPQF-UHFFFAOYSA-N		chebi:48592		lincs	LSM-3707;	;formula	C18H23N5O
chebi:124842				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		490.574	InChI=1S/C23H30N4O6S/c1-15-12-27(16(2)14-28)23(30)19-11-18(25-22(29)17-7-9-24-10-8-17)5-6-20(19)33-21(15)13-26(3)34(4,31)32/h5-11,15-16,21,28H,12-14H2,1-4H3,(H,25,29)/t15-,16+,21-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	WMAXTMTUHGJOAC-VWKPWSFCSA-N	C23H30N4O6S		chebi:25529		lincs	LSM-36284;	;formula	C23H30N4O6S
chebi:5276				Garcinol		C38H50O6	602.801	Garcinol	QDKLRKZQSOQWJQ-SMDXAGPFSA-N	InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-40,42H,7,13,15,18,20-21H2,1-6,8-10H3/t27-,28+,37+,38-/m0/s1	CC(=C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O				cas	78824-30-3;	;kegg	C09929;	;knapsack	C00002991;	;formula	C38H50O6
chebi:132032				triacylglycerol 55:2		C(C(OC(*)=O)COC(=O)*)OC(=O)*	901.477	TAG 55:2	TG(55:2)	C58H108O6		chebi:17855		formula	C58H108O6
chebi:49064				4-phosphothreonic acid		4-O-phosphonothreonic acid	C4H9O8P	rel-(2R,3S)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid		chebi:49065		formula	C4H9O8P
chebi:37239				molybdenum cation		molybdenum cations	molybdenum cation	Mo cation	Mo				formula	Mo
chebi:75018				1-palmitoyl-2-lauroyl-sn-glycero-3-phosphocholine		677.93250	1-C16:0-2-C12:4-phosphatidylcholine	OVRJLLUJKRFEBG-UUWRZZSWSA-N	1-hexadecanoyl-2-dodecanoyl-sn-glycerophosphocholine	InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-20-15-13-11-9-7-2/h34H,6-33H2,1-5H3/t34-/m1/s1	PC(16:0/12:0)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC	C36H72NO8P	1-hexadecanoyl-2-dodecanoyl-sn-glycero-3-phosphocholine		chebi:87659	chebi:65294		reaxys	8465667;	;formula	C36H72NO8P;	;lipid_maps_instance	LMGP01010557
chebi:68341				beta-(3,4-dihydroxyphenyl)ethyl-6-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1->2)]-beta-D-glucopyranoside		C28H34O15	[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(=O)\\C=C\\c2ccc(O)c(O)c2)O[C@H]1OCCc1ccc(O)c(O)c1	610.56060	NSDMGXRVIBQWAN-FQMHKDNFSA-N	InChI=1S/C28H34O15/c29-12-28(38)13-41-27(25(28)37)43-24-23(36)22(35)20(11-40-21(34)6-3-14-1-4-16(30)18(32)9-14)42-26(24)39-8-7-15-2-5-17(31)19(33)10-15/h1-6,9-10,20,22-27,29-33,35-38H,7-8,11-13H2/b6-3+/t20-,22-,23+,24-,25+,26-,27+,28-/m1/s1		chebi:24689		pmid	21261296;	;formula	C28H34O15
chebi:77247				(12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA(4-)		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	OGXKZRVRBSTUHZ-FMLCMERFSA-J	InChI=1S/C51H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h8-9,11-12,14-15,17-18,20-21,38-40,44-46,50,61-62H,4-7,10,13,16,19,22-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t40-,44-,45-,46+,50-/m1/s1	(12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-coenzyme A(4-)	C51H80N7O17P3S	(12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA	1188.20600	C30:5(omega-6)-CoA(4-)		chebi:77330		formula	C51H80N7O17P3S
chebi:129489				(6R,7S,8S)-4-(benzenesulfonyl)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4	C24H26N2O4S	VZUXFTGZMHEPAS-ZDXQCDESSA-N	438.541	InChI=1S/C24H26N2O4S/c1-17(2)8-9-18-10-12-19(13-11-18)24-21-14-25(15-23(28)26(21)22(24)16-27)31(29,30)20-6-4-3-5-7-20/h3-7,10-13,17,21-22,24,27H,14-16H2,1-2H3/t21-,22+,24-/m0/s1				lincs	LSM-41040;	;formula	C24H26N2O4S
chebi:121028				1-[5-(2-chlorophenyl)-2-furanyl]-N-(1,2,4-triazol-4-yl)methanimine		InChI=1S/C13H9ClN4O/c14-12-4-2-1-3-11(12)13-6-5-10(19-13)7-17-18-8-15-16-9-18/h1-9H	C13H9ClN4O	C1=CC=C(C(=C1)C2=CC=C(O2)C=NN3C=NN=C3)Cl	ICQOLFREDQWHRD-UHFFFAOYSA-N	272.690				lincs	LSM-32471;	;formula	C13H9ClN4O
chebi:4321				daphnetoxin		482.52230	(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-5,5a-dihydroxy-4a-(hydroxymethyl)-10a-isopropenyl-7,9-dimethyl-2-phenyl-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one	LGEROVMQYFTBDI-FFIGBMOQSA-N	[H][C@@]12[C@@H]3O[C@]3(CO)[C@@H](O)[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@]11O[C@@]3(O[C@H]2[C@](C[C@H]1C)(O3)C(C)=C)c1ccccc1	InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27-/m1/s1	(2S)-3abeta,3bbeta,3cbeta,4a,5,5a,8aalpha,9,10,10a-decahydro-5beta,5abeta-dihydroxy-4abeta-hydroxymethyl-7,9alpha-dimethyl-10abeta-(1-methylethenyl)-2-phenyl-6H-2,8balpha-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one	C27H30O8		chebi:32955	chebi:71989		beilstein	4281932;	;kegg	C09080;	;formula	C27H30O8;	;cas	28164-88-7;	;pmid	19362137	17673184;	;knapsack	C00003420
chebi:65931				fumimycin		(2E)-4-({(3R)-5,6-dihydroxy-3-methyl-2-oxo-4-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-3-yl}amino)-4-oxobut-2-enoic acid	QWMZGLCXYLPQAZ-CJWQODIFSA-N	C16H15NO7	C\\C=C\\c1c(O)c(O)cc2OC(=O)[C@](C)(NC(=O)\\C=C\\C(O)=O)c12	333.29280	InChI=1S/C16H15NO7/c1-3-4-8-13-10(7-9(18)14(8)22)24-15(23)16(13,2)17-11(19)5-6-12(20)21/h3-7,18,22H,1-2H3,(H,17,19)(H,20,21)/b4-3+,6-5+/t16-/m1/s1		chebi:37581	chebi:35735	chebi:25384		chemspider	20557857;	;pmid	17523650	20024097	21031188	20859963;	;formula	C16H15NO7;	;reaxys	21037523
chebi:120232				4-chloro-N-[(2S,3R,6R)-6-[2-[4-(3-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		CDLJASURWSOPPJ-SYYKKAFVSA-N	InChI=1S/C22H24ClFN4O4S/c23-16-4-7-19(8-5-16)33(30,31)26-20-9-6-18(32-22(20)14-29)10-11-28-13-21(25-27-28)15-2-1-3-17(24)12-15/h1-5,7-8,12-13,18,20,22,26,29H,6,9-11,14H2/t18-,20-,22-/m1/s1	494.969	C1C[C@H]([C@H](O[C@H]1CCN2C=C(N=N2)C3=CC(=CC=C3)F)CO)NS(=O)(=O)C4=CC=C(C=C4)Cl	C22H24ClFN4O4S				lincs	LSM-31675;	;formula	C22H24ClFN4O4S
chebi:46440				6-deoxy-6-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-L-gulonic acid		ULVYPTHABPSARY-OMCDLXCCSA-N	6-deoxy-6-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-L-idonic acid	C11H21NO9	InChI=1S/C11H21NO9/c13-3-4-7(16)5(14)1-12(4)2-6(15)8(17)9(18)10(19)11(20)21/h4-10,13-19H,1-3H2,(H,20,21)/t4-,5-,6+,7-,8-,9+,10-/m1/s1	311.28578	6-DEOXY-6-[(2R,3R,4R)-3,4-DIHYDROXY-2-(HYDROXYMETHYL)PYRROLIDIN-1-YL]-L-GULONIC ACID	[H]OC(=O)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])N1C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])C([H])([H])O[H]				pdbechem	W72;	;formula	C11H21NO9
chebi:17552		chebi:42738	chebi:13327	chebi:24448	chebi:5212	chebi:14379		GDP		Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O	Guanosine diphosphate	Guanosine 5'-diphosphate	QGWNDRXFNXRZMB-UUOKFMHZSA-N	InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1	C10H15N5O11P2	GDP	443.20072	guanosine 5'-(trihydrogen diphosphate)		chebi:37121	chebi:37038		cas	146-91-8;	;drugbank	DB04315;	;kegg	G10620	C00035;	;formula	C10H15N5O11P2
chebi:120412				N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-benzofurancarboxamide		C17H11BrN2O4	RZLAKUPDZHXCCR-UHFFFAOYSA-N	InChI=1S/C17H11BrN2O4/c18-12-7-15-14(22-9-23-15)6-11(12)8-19-20-17(21)16-5-10-3-1-2-4-13(10)24-16/h1-8H,9H2,(H,20,21)	C1OC2=C(O1)C=C(C(=C2)C=NNC(=O)C3=CC4=CC=CC=C4O3)Br	387.184				lincs	LSM-31855;	;formula	C17H11BrN2O4
chebi:77507				1-hexadecene		alpha-Hexadecylene	1-Cetene	alpha-Hexadecene	C16H32	Cetylene	hexadec-1-ene	224.42530	GQEZCXVZFLOKMC-UHFFFAOYSA-N	CCCCCCCCCCCCCCC=C	n-Hexadec-1-ene	Hexadecylene-1	1-n-Hexadecene	InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3	Cetene		chebi:32878		cas	629-73-2;	;reaxys	1753401;	;metacyc	CPD-14228;	;formula	C16H32;	;pmid	22100714	24352015	22806617
chebi:35332				rhodopinol		InChI=1S/C40H58O2/c1-33(2)18-12-20-35(4)22-14-24-36(5)23-13-21-34(3)19-10-11-29-39(32-41)30-16-27-37(6)25-15-26-38(7)28-17-31-40(8,9)42/h10-11,13-16,18-19,21-27,29-30,41-42H,12,17,20,28,31-32H2,1-9H3/b11-10+,21-13+,24-14+,25-15+,30-16+,34-19+,35-22+,36-23+,37-27+,38-26+,39-29+	570.88732	XMXRPRQNVZIVTC-XQHLYSSHSA-N	C40H58O2	CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(CO)/C=C/C=C(C)/C=C/C=C(\\C)CCCC(C)(C)O	13-cis-1,2-dihydro-psi,psi-carotene-1,20-diol				beilstein	2027128;	;formula	C40H58O2
chebi:115582				4-[4-(benzenesulfonyl)-1-piperazinyl]-2-methylquinoline		CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)S(=O)(=O)C4=CC=CC=C4	InChI=1S/C20H21N3O2S/c1-16-15-20(18-9-5-6-10-19(18)21-16)22-11-13-23(14-12-22)26(24,25)17-7-3-2-4-8-17/h2-10,15H,11-14H2,1H3	367.466	RXONUPQQCYQNPN-UHFFFAOYSA-N	C20H21N3O2S				lincs	LSM-27039;	;formula	C20H21N3O2S
chebi:5942				Inulicin		Inulicin	308.370	QKVABRCMWRXFAF-HMTTWLPMSA-N	InChI=1S/C17H24O5/c1-9-8-14-15(11(3)17(20)22-14)16(19)10(2)13(9)6-5-7-21-12(4)18/h10,14-16,19H,3,5-8H2,1-2,4H3/t10-,14-,15-,16-/m1/s1	C[C@H]1[C@@H](O)[C@H]2[C@@H](CC(C)=C1CCCOC(C)=O)OC(=O)C2=C	C17H24O5				cas	33627-41-7;	;kegg	C09483;	;knapsack	C00003305;	;formula	C17H24O5
chebi:129803				4-(dimethylamino)-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@H](C)CO	JBTWBXKZNZMQHX-REYAJUCUSA-N	C35H46N4O5	602.765	InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-28(36-34(41)12-9-19-37(3)4)15-18-32(31)44-33(25)23-38(5)22-27-13-16-30(17-14-27)43-29-10-7-6-8-11-29/h6-8,10-11,13-18,20,25-26,33,40H,9,12,19,21-24H2,1-5H3,(H,36,41)/t25-,26+,33-/m0/s1		chebi:35618		lincs	LSM-41354;	;formula	C35H46N4O5
chebi:124338				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		484.611	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	InChI=1S/C22H36N4O6S/c1-14(2)23-22(29)24-18-7-8-19-17(9-18)10-21(28)26(16(4)13-27)11-15(3)20(32-19)12-25(5)33(6,30)31/h7-9,14-16,20,27H,10-13H2,1-6H3,(H2,23,24,29)/t15-,16-,20+/m0/s1	IDOMJCFPTXQKSJ-TWOQFEAHSA-N	C22H36N4O6S		chebi:35618		lincs	LSM-35780;	;formula	C22H36N4O6S
chebi:127725				cyclobutyl-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		458.593	COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5CCC5	C29H34N2O3	NRAVNVUUWRMRFK-GTNKKZTPSA-N	InChI=1S/C29H34N2O3/c1-34-27-10-3-2-7-22(27)14-11-21-12-15-23(16-13-21)28-25-19-30(29(33)24-8-6-9-24)17-4-5-18-31(25)26(28)20-32/h2-3,7,10,12-13,15-16,24-26,28,32H,4-6,8-9,17-20H2,1H3/t25-,26-,28+/m1/s1				lincs	LSM-39282;	;formula	C29H34N2O3
chebi:125208				8-[2-[[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)thio]-2-furanyl]methylidene]hydrazinyl]-8-oxooctanoic acid methyl ester		407.489	InChI=1S/C18H25N5O4S/c1-13-20-22-18(23(13)2)28-17-11-10-14(27-17)12-19-21-15(24)8-6-4-5-7-9-16(25)26-3/h10-12H,4-9H2,1-3H3,(H,21,24)	CC1=NN=C(N1C)SC2=CC=C(O2)C=NNC(=O)CCCCCCC(=O)OC	CVEDAPYNJXDCSD-UHFFFAOYSA-N	C18H25N5O4S		chebi:35683		lincs	LSM-36675;	;formula	C18H25N5O4S
chebi:102221				2-[(3R,6aS,8S,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		WSFSIZCPNKDEIH-LTIDMASMSA-N	355.473	C1CCN(CC1)CCNC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3)O	InChI=1S/C18H33N3O4/c22-14-11-20-16-5-4-15(25-17(16)13-24-12-14)10-18(23)19-6-9-21-7-2-1-3-8-21/h14-17,20,22H,1-13H2,(H,19,23)/t14-,15+,16+,17-/m1/s1	C18H33N3O4				lincs	LSM-13577;	;formula	C18H33N3O4
chebi:8243				Piptanthine		C1CCC(NC1)[C@@]12C[C@H](C[C@H]3CCCN[C@H]13)[C@H]1CCCCN1C2	YUKCLPPRYNXRAF-CWOXYDIHSA-N	Piptanthine	317.513	C20H35N3	InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16?,17-,18+,19+,20+/m1/s1				cas	7344-67-4;	;kegg	C10779;	;knapsack	C00002232;	;formula	C20H35N3
chebi:115074				2,5-dichloro-N-(1,5,6-trimethyl-4-benzimidazolyl)benzenesulfonamide		384.282	FVDRAHRSWLZRPW-UHFFFAOYSA-N	C16H15Cl2N3O2S	CC1=CC2=C(C(=C1C)NS(=O)(=O)C3=C(C=CC(=C3)Cl)Cl)N=CN2C	InChI=1S/C16H15Cl2N3O2S/c1-9-6-13-16(19-8-21(13)3)15(10(9)2)20-24(22,23)14-7-11(17)4-5-12(14)18/h4-8,20H,1-3H3		chebi:35358		lincs	LSM-26536;	;formula	C16H15Cl2N3O2S
chebi:125660				1,3-dibutyl-2-sulfanylideneimidazolidine-4,5-dione		InChI=1S/C11H18N2O2S/c1-3-5-7-12-9(14)10(15)13(11(12)16)8-6-4-2/h3-8H2,1-2H3	C11H18N2O2S	242.339	XUHLNLNNPFTDLA-UHFFFAOYSA-N	CCCCN1C(=O)C(=O)N(C1=S)CCCC				lincs	LSM-37221;	;formula	C11H18N2O2S
chebi:5617				Haplodimerine		Haplodimerine	InChI=1S/C28H26N2O6/c1-28(2)20-16(18-23(36-28)12-8-6-7-9-14(12)29-26(18)31)17-19-22(33-4)13-10-11-15(32-3)24(34-5)21(13)30-27(19)35-25(17)20/h6-11,16-17,20,25H,1-5H3,(H,29,31)/t16-,17+,20+,25-/m1/s1	C28H26N2O6	COc1ccc2c(OC)c3[C@H]4[C@@H](Oc3nc2c1OC)[C@@H]1[C@H]4c2c(OC1(C)C)c1ccccc1[nH]c2=O	486.517	ZTSCGHFGGQONGE-XHFAZCCNSA-N				cas	120931-43-3;	;kegg	C10691;	;knapsack	C00002170;	;formula	C28H26N2O6
chebi:112121				1-[(5S,6S,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		HLIQDYQETVADJC-AXHZCLLHSA-N	C27H36N4O6	512.599	InChI=1S/C27H36N4O6/c1-18-14-31(25(32)17-35-4)19(2)16-37-23-13-21(29-27(34)28-20-9-7-6-8-10-20)11-12-22(23)26(33)30(3)15-24(18)36-5/h6-13,18-19,24H,14-17H2,1-5H3,(H2,28,29,34)/t18-,19-,24+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC		chebi:24995		lincs	LSM-23533;	;formula	C27H36N4O6
chebi:115188				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		495.572	InChI=1S/C26H33N5O5/c1-16-13-31(26(34)21-12-27-9-10-28-21)17(2)15-36-22-11-19(29-24(32)18-5-6-18)7-8-20(22)25(33)30(3)14-23(16)35-4/h7-12,16-18,23H,5-6,13-15H2,1-4H3,(H,29,32)/t16-,17+,23-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4	C26H33N5O5	KUWUIGLKRHREQK-SAHWJRBASA-N		chebi:24995		lincs	LSM-26648;	;formula	C26H33N5O5
chebi:29053		chebi:1389	chebi:19893	chebi:11700		pyridine-3,4-diol		pyridine-3,4-diol	3,4-Dihydroxypyridine	ZCUUVWCJGRQCMZ-UHFFFAOYSA-N	InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)	C5H5NO2	3,4-dihydroxypyridine	111.09874	Oc1ccncc1O				cas	10182-48-6;	;kegg	C02932;	;formula	C5H5NO2
chebi:119402				LSM-30851		C32H36ClN3O5S	610.166	VJARKWPJXPJMID-UETOGOEVSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C32H36ClN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(27-11-7-8-12-28(27)35(31)4)26-10-6-5-9-23(26)20-41-29(21)18-34(3)42(39,40)25-15-13-24(33)14-16-25/h5-16,21-22,29,37H,17-20H2,1-4H3/t21-,22+,29-/m1/s1		chebi:46867		lincs	LSM-30851;	;formula	C32H36ClN3O5S
chebi:63331				9(R)-HPODE		9(R)-HpODE	C18H32O4	CCCCC\\C=C/C=C/[C@@H](CCCCCCCC(O)=O)OO	(9R,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid	(9R,10E,12Z)-9-hydroperoxy-10,12-octadecadienoic acid	312.44430	JGUNZIWGNMQSBM-WXUVIADPSA-N	InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6-,14-11+/t17-/m0/s1		chebi:36329		pmid	18439634	20043865	18031288;	;formula	C18H32O4;	;reaxys	18880808
chebi:86256				1-[(8Z,11Z,14Z)-icosatrienoyl]-sn-glycero-3-phosphocholine		1-dihomo-linolenoyl-GPC(20:3n6)	C28H52NO7P	545.68870	1-Homo-gamma-linolenoyl-glycero-3-phosphocholine	InChI=1S/C28H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,15-16,27,30H,5-8,11,14,17-26H2,1-4H3/b10-9-,13-12-,16-15-/t27-/m1/s1	LysoPC(20:3)	GPC(20:3n6/0:0)	LPC(20:3)	GPC(20:3n6)	CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C	BBNHCUBQEQJHIG-FZZJNMCHSA-N	1-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine	Lysophosphatidylcholine(20:3)	(2R)-2-hydroxy-3-{[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	1-dihomo-linolenoyl-GPC		chebi:58168	chebi:64488		hmdb	HMDB10394;	;formula	C28H52NO7P
chebi:82994				(4Z,7Z)-deca-4,7-dien-1-yl sulfate		CC\\C=C/C\\C=C/CCCOS([O-])(=O)=O	(4Z,7Z)-deca-4,7-dien-1-yl sulfate	C10H17O4S	233.30500	IUFFPMSLKYCSDC-CWWKMNTPSA-M	InChI=1S/C10H18O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h3-4,6-7H,2,5,8-10H2,1H3,(H,11,12,13)/p-1/b4-3-,7-6-		chebi:58958		pmid	18175994;	;formula	C10H17O4S;	;reaxys	15864348
chebi:71418		chebi:9668		triamcinolone acetonide		[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-6b-glycoloyl-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one	434.49770	(11beta,16alpha)-9-fluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione	InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1	9alpha-fluoro-16alpha-17alpha-isopropylidenedioxy-Delta-1-hydrocortisone	9alpha-fluoro-11beta,21-dihydroxy-16alpha,17alpha-isopropylidenedioxypregna-1,4-diene-3,20-dione	Triamcinolone 16,17-acetonide	C24H31FO6	9alpha-fluoro-16alpha-17alpha-isopropyledenedioxyprednisolone	9alpha-fluoro-11beta,21-dihydroxy-16alpha,17-isopropylidenedioxy-1,4-pregnadiene,3,20-dione	YNDXUCZADRHECN-JNQJZLCISA-N	9alpha-fluoro-16alpha-hydroxyprednisolone 16alpha,17alpha-acetonide	9-fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione-16,17-acetonide		chebi:36885	chebi:47909		wikipedia	Triamcinolone_acetonide;	;kegg	C08183	D00983;	;formula	C24H31FO6;	;patent	US2008118586	US2008139545;	;cas	76-25-5;	;drugbank	DB00620;	;reaxys	60069
chebi:94082				2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[2-methoxyethoxy(oxo)methyl]-1,2'-dioxo-8-[oxo-(prop-2-enylamino)methyl]-3,4-diphenyl-5'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]yl]prop-2-ynyl]propanedioic acid dimethyl ester		InChI=1S/C50H49N3O13/c1-5-25-51-44(55)39-41-47(58)66-42(33-16-10-7-11-17-33)40(32-14-8-6-9-15-32)53(41)43(34-20-22-35(23-21-34)64-27-26-54)50(39)37-30-31(13-12-18-36(45(56)62-3)46(57)63-4)19-24-38(37)52(48(50)59)49(60)65-29-28-61-2/h5-11,14-17,19-24,30,36,39-43,54H,1,18,25-29H2,2-4H3,(H,51,55)/t39-,40-,41-,42+,43+,50-/m0/s1	COCCOC(=O)N1C2=C(C=C(C=C2)C#CCC(C(=O)OC)C(=O)OC)[C@]3(C1=O)[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC=C(C=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NCC=C	C50H49N3O13	RGVMPEAPGDOWBX-IGEPHXAOSA-N	899.938				lincs	LSM-4688;	;formula	C50H49N3O13
chebi:125841				1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-[oxo(2-pyrazinyl)methyl]-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-1-propanone		NYNBMTQGVWKTND-IBGZPJMESA-N	InChI=1S/C24H27N5O4/c1-4-20(31)28-12-24(13-28)14-29(23(32)17-10-25-7-8-26-17)19(11-30)22-21(24)16-6-5-15(33-3)9-18(16)27(22)2/h5-10,19,30H,4,11-14H2,1-3H3/t19-/m0/s1	CCC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)C5=NC=CN=C5	449.503	C24H27N5O4				lincs	LSM-37408;	;formula	C24H27N5O4
chebi:73261				4-(methylamino)antipyrine		JILCEWWZTBBOFS-UHFFFAOYSA-N	4-monomethylaminoantipyrine	4-methylaminoantipyrine	4-methylaminophenazone	217.26700	4-monomethylaminophenazone	InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3	C12H15N3O	noramidopyrine	CNc1c(C)n(C)n(-c2ccccc2)c1=O	noraminopyrine	1,5-dimethyl-4-(methylamino)-2-phenyl-1,2-dihydro-3H-pyrazol-3-one				cas	519-98-2;	;pmid	21083168;	;formula	C12H15N3O;	;reaxys	195234
chebi:92770				6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one		COC1=CC2=C(C=C1)NC3=C2CCNC3=O	C12H12N2O2	InChI=1S/C12H12N2O2/c1-16-7-2-3-10-9(6-7)8-4-5-13-12(15)11(8)14-10/h2-3,6,14H,4-5H2,1H3,(H,13,15)	216.236	PWARHDUWOJUADN-UHFFFAOYSA-N				lincs	LSM-2970;	;formula	C12H12N2O2
chebi:98798				2-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		PDYFFKDIVHOONQ-UMQWNRPGSA-N	InChI=1S/C30H40FN3O5/c1-20-16-34(17-22-11-13-38-14-12-22)21(2)19-39-27-10-9-23(32-29(35)24-7-5-6-8-26(24)31)15-25(27)30(36)33(3)18-28(20)37-4/h5-10,15,20-22,28H,11-14,16-19H2,1-4H3,(H,32,35)/t20-,21-,28-/m1/s1	C30H40FN3O5	541.655	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CCOCC4		chebi:24995		lincs	LSM-10177;	;formula	C30H40FN3O5
chebi:90044				DG(22:0/16:1(9Z)/0:0)		DG(22:0/16:1w7)	Diacylglycerol	Diglyceride	(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropyl docosanoate	Diacylglycerol(22:0/16:1)	QRZOVPVPADACPO-QZEPCWIRSA-N	InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h14,16,39,42H,3-13,15,17-38H2,1-2H3/b16-14-/t39-/m0/s1	Diacylglycerol(22:0/16:1w7)	651.057	Diacylglycerol(38:1)	DG(22:0/16:1n7)	DAG(22:0/16:1w7)	DG(38:1)	DAG(38:1)	Diacylglycerol(22:0/16:1n7)	DG(22:0/16:1)	C41H78O5	C([C@@](COC(CCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])O	1-Behenoyl-2-palmitoleoyl-sn-glycerol	DAG(22:0/16:1)	DAG(22:0/16:1n7)		chebi:18035		hmdb	HMDB07592;	;pmid	20671299;	;formula	C41H78O5
chebi:38062				2-(methylthio)-1,3,5-triazine		CSc1ncncn1	WOPHAXVWACNHPM-UHFFFAOYSA-N	InChI=1S/C4H5N3S/c1-8-4-6-2-5-3-7-4/h2-3H,1H3	C4H5N3S	127.16872	2-(methylsulfanyl)-1,3,5-triazine				beilstein	113091;	;formula	C4H5N3S
chebi:126273				(6R,7R,8R)-4-[cyclohexyl(oxo)methyl]-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C1CCC(CC1)C(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=CC=C5F	436.519	JWWKORKURDWWBL-SONWIMMPSA-N	InChI=1S/C26H29FN2O3/c27-21-9-5-4-8-20(21)17-10-12-18(13-11-17)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)19-6-2-1-3-7-19/h4-5,8-13,19,22-23,25,30H,1-3,6-7,14-16H2/t22-,23-,25+/m0/s1	C26H29FN2O3				lincs	LSM-37839;	;formula	C26H29FN2O3
chebi:31960				Panthenyl ethyl ether		Panthenyl ethyl ether	C11H23NO4	Pantothenyl ethylether				cas	667-83-4;	;kegg	D01694;	;formula	C11H23NO4
chebi:84973				oleoyl-sn-glycero-3-phosphate(2-)		C22H38O8PR	[O-]P([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	(9Z)-octadecenoyl-sn-glycero-3-phosphate		chebi:78279		formula	C22H38O8PR
chebi:129004				N-(2-aminophenyl)-4-[[[(2S,3S)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		InChI=1S/C32H41N5O4/c1-21-17-37(22(2)20-38)32(40)26-16-25(35(3)4)14-15-29(26)41-30(21)19-36(5)18-23-10-12-24(13-11-23)31(39)34-28-9-7-6-8-27(28)33/h6-16,21-22,30,38H,17-20,33H2,1-5H3,(H,34,39)/t21-,22+,30+/m0/s1	559.700	C32H41N5O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@H](C)CO	QVMJLFZOFFUGMH-IABYTQIASA-N		chebi:22702		lincs	LSM-40556;	;formula	C32H41N5O4
chebi:74343				1-meadoyl-sn-glycero-3-phosphocholine		C28H52NO7P	YHGXYYIGHBPDMX-BUTFDPNWSA-N	545.68870	LysoPC 20:3(5Z,8Z,11Z)/0:0	lysophosphatidylcholine(20:3(5Z,8Z,11Z)/0:0)	LysoPC(20:3(5Z,8Z,11Z)/0:0)	(2R)-2-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	PC(20:3(5Z,8Z,11Z)/0:0)	[H][C@@](O)(COC(=O)CCC\\C=C/C\\C=C/C\\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	LPC(20:3(5Z,8Z,11Z)/0:0)	PC 20:3(5Z,8Z,11Z)/0:0	LPC 20:3(5Z,8Z,11Z)/0:0	InChI=1S/C28H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h12-13,15-16,18-19,27,30H,5-11,14,17,20-26H2,1-4H3/b13-12-,16-15-,19-18-/t27-/m1/s1	1-Meadoyl-glycero-3-phosphocholine		chebi:58168	chebi:64481		hmdb	HMDB10393;	;formula	C28H52NO7P
chebi:96055				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C16H29N5O3	InChI=1S/C16H29N5O3/c1-12-9-20(13(2)10-22)16(23)5-4-6-21-14(7-18-19-21)11-24-15(12)8-17-3/h7,12-13,15,17,22H,4-6,8-11H2,1-3H3/t12-,13-,15+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CNC)[C@H](C)CO	FOLOUAULJSJVDY-NFAWXSAZSA-N	339.434		chebi:24995		lincs	LSM-7434;	;formula	C16H29N5O3
chebi:104013				4-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)-5-tetrazolyl]methyl]-2-methoxyphenol		C21H25N5O3	InChI=1S/C21H25N5O3/c1-28-12-11-26-21(22-23-24-26)20(16-7-8-18(27)19(13-16)29-2)25-10-9-15-5-3-4-6-17(15)14-25/h3-8,13,20,27H,9-12,14H2,1-2H3	WZLUAEIXQLABNE-UHFFFAOYSA-N	COCCN1C(=NN=N1)C(C2=CC(=C(C=C2)O)OC)N3CCC4=CC=CC=C4C3	395.456				lincs	LSM-15366;	;formula	C21H25N5O3
chebi:73408				Asn-Leu-Asp-Asp		NLDD	L-Asn-L-Leu-L-Asp-L-Asp	L-asparaginyl-L-leucyl-L-alpha-aspartyl-L-aspartic acid	C18H29N5O10	ALKWEXBKAHPJAQ-NAKRPEOUSA-N	InChI=1S/C18H29N5O10/c1-7(2)3-9(21-15(29)8(19)4-12(20)24)16(30)22-10(5-13(25)26)17(31)23-11(18(32)33)6-14(27)28/h7-11H,3-6,19H2,1-2H3,(H2,20,24)(H,21,29)(H,22,30)(H,23,31)(H,25,26)(H,27,28)(H,32,33)/t8-,9-,10-,11-/m0/s1	N-L-D-D	475.45040	CC(C)C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O		chebi:48030		formula	C18H29N5O10
chebi:112456				1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3C(F)(F)F)N=N2)[C@H](C)CO	526.553	InChI=1S/C24H33F3N6O4/c1-16-11-33(17(2)14-34)22(35)9-6-10-32-12-18(29-30-32)15-37-21(16)13-31(3)23(36)28-20-8-5-4-7-19(20)24(25,26)27/h4-5,7-8,12,16-17,21,34H,6,9-11,13-15H2,1-3H3,(H,28,36)/t16-,17-,21+/m1/s1	DTQFALQSFDATTM-LZJOCLMNSA-N	C24H33F3N6O4		chebi:24995		lincs	LSM-23868;	;formula	C24H33F3N6O4
chebi:27911		chebi:7420	chebi:21900		N(8)-acetylspermidine		N-{4-[(3-aminopropyl)amino]butyl}acetamide	C9H21N3O	187.28266	CC(=O)NCCCCNCCCN	N8-Acetylspermidine	FONIWJIDLJEJTL-UHFFFAOYSA-N	InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)	N(8)-monoacetylspermidine		chebi:22204		beilstein	1769094;	;kegg	C01029;	;formula	C9H21N3O;	;cas	13431-24-8;	;metacyc	CPD-3462;	;reaxys	1769094;	;pmid	6473353	894508	12093478
chebi:3897				Cortisone acetate		402.482	Cortisyl	C23H30O6	ITRJWOMZKQRYTA-RFZYENFJSA-N	InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	Cortisone acetate				cas	50-04-4;	;kegg	D00973	C08173;	;formula	C23H30O6
chebi:65531				15-O-propionylbruceolide		CCC(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@]2([C@@H](O)[C@H](O)[C@@H]3[C@@]2(C)CC(=O)C(O)=C(C)[C@@H]2C[C@H]4OC1=O)C(=O)OC	494.48840	InChI=1S/C24H30O11/c1-5-13(26)35-16-18-23-8-33-24(18,21(31)32-4)19(29)15(28)17(23)22(3)7-11(25)14(27)9(2)10(22)6-12(23)34-20(16)30/h10,12,15-19,27-29H,5-8H2,1-4H3/t10-,12+,15+,16+,17+,18+,19-,22-,23+,24+/m0/s1	methyl (11beta,12alpha,15beta)-3,11,12-trihydroxy-2,16-dioxo-15-(propanoyloxy)-13,20-epoxypicras-3-en-21-oate	JMNCUIIGFZOUJI-URHSRZJXSA-N	C24H30O11		chebi:25248	chebi:33823	chebi:18946	chebi:36243	chebi:37407	chebi:51689		formula	C24H30O11
chebi:111121				1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		570.678	C30H42N4O7	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CNC	InChI=1S/C30H42N4O7/c1-19-16-34(20(2)17-35)29(36)24-13-22(32-30(37)33-23-9-11-26-27(14-23)40-18-39-26)8-10-25(24)41-21(3)7-5-6-12-38-28(19)15-31-4/h8-11,13-14,19-21,28,31,35H,5-7,12,15-18H2,1-4H3,(H2,32,33,37)/t19-,20-,21-,28-/m0/s1	DZFCVSNNMFSZPA-MWBFYPDXSA-N		chebi:24995		lincs	LSM-22564;	;formula	C30H42N4O7
chebi:45329				N-[(1S)-1-(1,3-benzothiazol-2-ylcarbonyl)-4-carbamimidamidobutyl]cyclopentanecarboxamide		387.50030	N-[(1S)-1-(1,3-benzothiazol-2-ylcarbonyl)-4-carbamimidamidobutyl]cyclopentanecarboxamide	C19H25N5O2S	NQABUEUFRXDDFI-AWEZNQCLSA-N	InChI=1S/C19H25N5O2S/c20-19(21)22-11-5-9-14(23-17(26)12-6-1-2-7-12)16(25)18-24-13-8-3-4-10-15(13)27-18/h3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,23,26)(H4,20,21,22)/t14-/m0/s1	[H]\\N=C(\\N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C(=O)c1nc2c([H])c([H])c([H])c([H])c2s1	CYCLOPENTANECARBOXYLIC ACID [1-(BENZOTHIAZOLE-2-CARBONYL)-4-GUANIDINO-BUTYL]-AMIDE		chebi:29347		pdbechem	RWJ;	;formula	C19H25N5O2S
chebi:127111				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		DFZXWWYSPBEGFY-VVBPWWLESA-N	C24H31Cl2N3O5S	544.493	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	InChI=1S/C24H31Cl2N3O5S/c1-15-11-29(16(2)14-30)24(31)18-6-5-7-21(27-35(4,32)33)23(18)34-22(15)13-28(3)12-17-8-9-19(25)20(26)10-17/h5-10,15-16,22,27,30H,11-14H2,1-4H3/t15-,16+,22+/m1/s1		chebi:35358		lincs	LSM-38673;	;formula	C24H31Cl2N3O5S
chebi:37039				pyrimidine ribonucleoside 5'-diphosphate		pyrimidine ribonucleoside 5'-diphosphates		chebi:37075	chebi:26442		formula	
chebi:61901				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)		D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol	C66H114N2O42P2(C5H8)n	alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol		chebi:15926		pmid	15987956	11278778	19929855	15044395;	;formula	C66H114N2O42P2(C5H8)n
chebi:132135				O-undecenoylcarnitine		undecenoylcarnitine	C(C(CC([O-])=O)OC(=O)*)[N+](C)(C)C	188.201	undecenoylcarnitines	O-undecenoylcarnitines	C8H14NO4R		chebi:17387		formula	C8H14NO4R
chebi:36654		chebi:19319	chebi:11427		2,3-dihydroxybenzoate		C7H5O4	catechol-3-carboxylate	2,3-Dihydroxybenzoate	2-pyrocatechuate	153.11220	3-hydroxysalicylate	Oc1cccc(C([O-])=O)c1O	InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)/p-1	GLDQAMYCGOIJDV-UHFFFAOYSA-M	2,3-dihydroxybenzoate		chebi:36084		beilstein	3666805;	;um-bbd_compid	c0056;	;kegg	C00196;	;formula	C7H5O4
chebi:32605				L-isoleucinium		InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t4-,5-/m0/s1	C6H14NO2	L-isoleucinium	AGPKZVBTJJNPAG-WHFBIAKZSA-O	L-isoleucine cation	(1S,2S)-1-carboxy-2-methylbutan-1-aminium	132.18090	CC[C@H](C)[C@H]([NH3+])C(O)=O		chebi:32613		formula	C6H14NO2
chebi:80403				[Dihydrolipoyllysine-residue succinyltransferase] S-succinyldihydrolipoyllysine		OC(=O)CCC(=O)SCCC(S)CCCCC(=O)N[*]	S-Succinyldihydrolipoamide-E	C12H20NO4S2	306.42200				kegg	C16254;	;formula	C12H20NO4S2
chebi:103886				1-(4-methoxyphenyl)-2-(1-methyl-2-isoquinolin-2-iumyl)ethanone		InChI=1S/C19H18NO2/c1-14-18-6-4-3-5-15(18)11-12-20(14)13-19(21)16-7-9-17(22-2)10-8-16/h3-12H,13H2,1-2H3/q+1	YJAVIBSBWLCIMY-UHFFFAOYSA-N	292.352	CC1=[N+](C=CC2=CC=CC=C12)CC(=O)C3=CC=C(C=C3)OC	C19H18NO2		chebi:76224		lincs	LSM-15239;	;formula	C19H18NO2
chebi:61585				(alpha-D-Man)-(1->4)-(alpha-D-GlcN)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol		N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS	(alpha-D-mannosyl)-(1->4)-(alpha-D-glucosaminyl)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol	VBGOAXKDRMTXBZ-WQUMXLTESA-N	(1R,2R,3S,4R,5R,6R)-2-{[2-amino-2-deoxy-4-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]oxy}-3,4,5,6-tetrahydroxycyclohexyl 6-sulfanylhexyl hydrogen phosphate	C24H46NO18PS	(alpha-D-mannopyranosyl)-(1->4)-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol	699.65700	InChI=1S/C24H46NO18PS/c25-11-13(29)20(41-24-19(35)14(30)12(28)9(7-26)39-24)10(8-27)40-23(11)42-21-17(33)15(31)16(32)18(34)22(21)43-44(36,37)38-5-3-1-2-4-6-45/h9-24,26-35,45H,1-8,25H2,(H,36,37)/t9-,10-,11-,12-,13-,14+,15-,16-,17+,18-,19+,20-,21-,22-,23-,24-/m1/s1				pmid	15729674	20471845;	;formula	C24H46NO18PS;	;reaxys	10232884
chebi:70951				N-(2-hydroxyheptacosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine		CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	InChI=1S/C49H99N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-32-35-38-41-48(53)49(54)50-46(44-58-59(55,56)57-43-42-51(4,5)6)47(52)40-37-34-31-29-26-27-30-33-36-39-45(2)3/h37,40,45-48,52-53H,7-36,38-39,41-44H2,1-6H3,(H-,50,54,55,56)/b40-37+/t46-,47+,48?/m0/s1	859.29330	C49H99N2O7P	HTFJKCHLCKQTKC-IVNVYFSQSA-N		chebi:70775		formula	C49H99N2O7P
chebi:117767				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C30H45N3O6S	InChI=1S/C30H45N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h6-8,12-15,17,22-24,29,31,34H,9-11,16,18-21H2,1-5H3/t22-,23-,24+,29+/m0/s1	575.762	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	OJAAEAMCTGSNOQ-PHBCIFJZSA-N		chebi:24995		lincs	LSM-29216;	;formula	C30H45N3O6S
chebi:81362				Norvisnagin		C12H8O4	InChI=1S/C12H8O4/c1-6-4-8(13)11-10(16-6)5-9-7(12(11)14)2-3-15-9/h2-5,14H,1H3	216.18950	XNJXARQRJIOYLC-UHFFFAOYSA-N	Cc1cc(=O)c2c(O)c3ccoc3cc2o1				kegg	C17843;	;formula	C12H8O4
chebi:83849				dalcochinin-8'-O-beta-D-glucoside		C29H34O12	2-[(2R,6R,6aR,12aS)-6-hydroxy-8,9-dimethoxy-1,2,6,6a,12,12a-hexahydrochromeno[3,4-b]furo[2,3-h]chromen-2-yl]prop-2-en-1-yl beta-D-glucopyranoside	574.57310	InChI=1S/C29H34O12/c1-12(10-38-29-27(34)26(33)25(32)21(9-30)41-29)17-7-15-16(39-17)5-4-13-24(31)23-14-6-19(35-2)20(36-3)8-18(14)37-11-22(23)40-28(13)15/h4-6,8,17,21-27,29-34H,1,7,9-11H2,2-3H3/t17-,21-,22-,23+,24+,25-,26+,27-,29-/m1/s1	COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4[C@H](O)[C@H]3c2cc1OC)C(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	YRUIPRJNLCHFCW-BZSZILPBSA-N	Dalcochinin O-glucoside		chebi:35618	chebi:35681	chebi:22798		reaxys	8246981;	;knapsack	C00018877;	;formula	C29H34O12;	;metacyc	CPD-9677
chebi:68999				dysolenticin C		442.58760	DKUCZRZGAXYSEA-LRJKLRJMSA-N	InChI=1S/C27H38O5/c1-23(2)20-7-6-19-18(24(20,3)11-10-21(23)29)9-13-25(4)17(8-12-26(19,25)5)16-14-27(31,15-28)32-22(16)30/h6,14,17-18,20,28,31H,7-13,15H2,1-5H3/t17-,18-,20-,24+,25-,26+,27?/m0/s1	C[C@@]12CC[C@H]3C(=CC[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@@]1(C)CC[C@H]2C1=CC(O)(CO)OC1=O	rel-(5alpha,13alpha,14beta,17alpha)-23,24-dihydroxy-4,4,14-trimethyl-21,23-epoxychola-7,20(22)-diene-3,21-dione	C27H38O5		chebi:50523	chebi:36130		pmid	21954912;	;formula	C27H38O5;	;reaxys	22011330
chebi:62146				alpha-L-Fucp2Me-(1->2)-beta-D-Galp-(1->3)-alpha-D-GalpNAc		C21H37NO15	2-O-methyl-alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	2-O-Me-alpha-L-Fucp-(1-2)-beta-D-Galp-(1-3)-alpha-D-GalpNAc	XVUITXFQQQCSAO-RTOXNMLQSA-N	6-deoxy-2-O-methyl-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	543.51620	InChI=1S/C21H37NO15/c1-6-11(26)14(29)17(32-3)20(33-6)37-18-15(30)12(27)8(4-23)35-21(18)36-16-10(22-7(2)25)19(31)34-9(5-24)13(16)28/h6,8-21,23-24,26-31H,4-5H2,1-3H3,(H,22,25)/t6-,8+,9+,10+,11+,12-,13-,14+,15-,16+,17-,18+,19-,20-,21-/m0/s1	6-deoxy-2-O-methyl-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-alpha-D-galactopyranose	CO[C@H]1[C@H](O)[C@H](O)[C@H](C)O[C@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O				pmid	17087964;	;formula	C21H37NO15
chebi:28915		chebi:42503	chebi:8159	chebi:24100		fosfomycin		(1R,2S)-epoxypropylphosphonic acid	C3H7O4P	fosfomycine	C[C@@H]1O[C@@H]1P(O)(O)=O	L-cis-1,2-epoxypropylphosphonic acid	YMDXZJFXQJVXBF-STHAYSLISA-N	(2R-cis)-(3-Methyloxiranyl)phosphonic acid	[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid	FOSFOMYCIN	138.05900	fosfomycin	cis-(1R,2S)-epoxypropylphosphonic acid	(-)-(1R,2S)-(1,2-Epoxypropyl)phosphonic acid	1R-cis-(1,2-epoxypropyl)phosphonic acid	fosfomicina	FCM	InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1	Phosphonomycin	phosphonemycin	fosfomycinum	Phosphomycin		chebi:32955		metacyc	CPD0-1113;	;pdbechem	FCN;	;kegg	D04253	C06454;	;formula	C3H7O4P;	;cas	23155-02-4;	;drugbank	DB00828;	;pmid	740308	3900889	6796449	488578	7224844	19308743	9309262	7030849	614140	105327	3464490	2660079	288976	17124631	6348659;	;knapsack	C00000789;	;reaxys	1680831
chebi:106585				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C22H37N3O5S/c1-7-11-25-13-16(3)21(29-6)14-24(5)22(26)19-12-18(23-31(27,28)8-2)9-10-20(19)30-15-17(25)4/h9-10,12,16-17,21,23H,7-8,11,13-15H2,1-6H3/t16-,17+,21-/m0/s1	CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@H]1C)C)OC)C	C22H37N3O5S	IIWCVUJRFUKBIA-FVJLSDCUSA-N	455.613		chebi:24995		lincs	LSM-17943;	;formula	C22H37N3O5S
chebi:126939				(6R,7S,8S)-8-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		452.568	YGJZTJCUYCBWQH-FBLLAGFSSA-N	CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4C	C25H28N2O4S	InChI=1S/C25H28N2O4S/c1-3-4-5-9-19-11-13-20(14-12-19)25-21-15-26(16-24(29)27(21)22(25)17-28)32(30,31)23-10-7-6-8-18(23)2/h6-8,10-14,21-22,25,28H,3-4,15-17H2,1-2H3/t21-,22+,25-/m0/s1				lincs	LSM-38502;	;formula	C25H28N2O4S
chebi:124727				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		ZUOFRGRNPVMREM-DYLHXGEVSA-N	C29H36F3N5O5S	623.689	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	InChI=1S/C29H36F3N5O5S/c1-19-13-37(20(2)17-38)28(39)12-22-11-24(34-43(40,41)27-16-36(4)18-33-27)9-10-25(22)42-26(19)15-35(3)14-21-5-7-23(8-6-21)29(30,31)32/h5-11,16,18-20,26,34,38H,12-15,17H2,1-4H3/t19-,20-,26-/m0/s1		chebi:35358		lincs	LSM-36169;	;formula	C29H36F3N5O5S
chebi:58908				L-galactose 1-phosphate(2-)		C6H11O9P	L-galactose 1-phosphate dianion	L-galactopyranose-1-phosphate	258.11990	HXXFSFRBOHSIMQ-DHVFOXMCSA-L	L-galactose 1-phosphate	1-O-phosphonato-L-galactopyranose	OC[C@@H]1OC(OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6?/m0/s1				formula	C6H11O9P
chebi:107219				1-(3,4-dimethoxyphenyl)-3-[(5-methyl-2-pyridinyl)imino]-1-propanone		C17H18N2O3	InChI=1S/C17H18N2O3/c1-12-4-7-17(19-11-12)18-9-8-14(20)13-5-6-15(21-2)16(10-13)22-3/h4-7,9-11H,8H2,1-3H3	298.337	AICZWFIFPDXDHZ-UHFFFAOYSA-N	CC1=CN=C(C=C1)N=CCC(=O)C2=CC(=C(C=C2)OC)OC		chebi:76224		lincs	LSM-18573;	;formula	C17H18N2O3
chebi:21717				N-formylglycine		N-formylglycine	formylglycine	Formyl-Gly-OH	2-formamidoacetic acid	C3H5NO3	OC(=O)CNC(=O)[H]	For-Gly-OH	FGly	103.077	formamidoacetic acid	UGJBHEZMOKVTIM-UHFFFAOYSA-N	InChI=1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7)	formylaminoacetic acid		chebi:50759	chebi:16180		cas	2491-15-8;	;reaxys	1749108;	;formula	C3H5NO3;	;pmid	6040373	9793840
chebi:51229				magnesium phthalocyanine		(SP-4-1)-(29H,31H-phthalocyaninato(2-)-N(29),N(30),N(31),N(32))magnesium	536.82836	NIQREIWCURIAMA-UHFFFAOYSA-N	(phthalocyaninato(2-))magnesium	InChI=1S/C32H16N8.Mg/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2	C32H16MgN8	(SP-4-1)-(29H,31H-phthalocyaninato(2-)-kappaN(29),kappaN(30),kappaN(31),kappaN(32))magnesium	[29H,31H-phthalocyaninato(2-)-kappa(4)N(29),N(30),N(31),N(32)]magnesium	c1ccc2c(c1)C1=Nc3n4c(N=C5c6ccccc6C6=[N]5[Mg]44[N]1=C2N=c1n4c(=N6)c2ccccc12)c1ccccc31		chebi:51585		cas	1661-03-6;	;beilstein	635045;	;gmelin	14787;	;formula	C32H16MgN8
chebi:117872				N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4CC4	C32H46N4O5	InChI=1S/C32H46N4O5/c1-22-18-36(23(2)21-37)32(39)28-17-27(34-31(38)26-12-14-33-15-13-26)10-11-29(28)41-24(3)7-5-6-16-40-30(22)20-35(4)19-25-8-9-25/h10-15,17,22-25,30,37H,5-9,16,18-21H2,1-4H3,(H,34,38)/t22-,23-,24-,30+/m0/s1	YDCDOYMHDVYTIM-ZUHGBKBGSA-N	566.733		chebi:24995		lincs	LSM-29321;	;formula	C32H46N4O5
chebi:36714				5beta-androstane-3alpha,17beta-diol		C19H32O2	[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2	5beta-androstane-3alpha,17beta-diol	(3alpha,5beta,17beta)-androstane-3,17-diol	292.45618	3alpha,17beta-dihydroxyetiocholane	InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18+,19+/m1/s1	CBMYJHIOYJEBSB-GCXXXECGSA-N		chebi:18011		cas	1851-23-6;	;beilstein	2559485;	;formula	C19H32O2
chebi:120658				N-[amino-[(5-methyl-1,3-benzoxazol-2-yl)imino]methyl]acetamide		232.239	InChI=1S/C11H12N4O2/c1-6-3-4-9-8(5-6)14-11(17-9)15-10(12)13-7(2)16/h3-5H,1-2H3,(H3,12,13,14,15,16)	C11H12N4O2	CC1=CC2=C(C=C1)OC(=N2)N=C(N)NC(=O)C	FJXIFRYGOHHBGT-UHFFFAOYSA-N				lincs	LSM-32100;	;formula	C11H12N4O2
chebi:15076				selenide		Se(2-)	HMUBNCUQSSTAIB-UHFFFAOYSA-N	[Se--]	selanediide	selenide	selenide(2-)	InChI=1S/Se/q-2	78.96000	Se				cas	22541-48-6;	;gmelin	85522;	;formula	Se
chebi:63210				N-butyl-N(2)-[(R)-2-hydroxy-2-phenylacetyl]-L-cysteinamide		310.41200	InChI=1S/C15H22N2O3S/c1-2-3-9-16-14(19)12(10-21)17-15(20)13(18)11-7-5-4-6-8-11/h4-8,12-13,18,21H,2-3,9-10H2,1H3,(H,16,19)(H,17,20)/t12-,13+/m0/s1	CCCCNC(=O)[C@H](CS)NC(=O)[C@H](O)c1ccccc1	N-butyl-N(2)-[(2R)-2-hydroxy-2-phenylacetyl]-L-cysteinamide	C15H22N2O3S	CXJBXCBQFSOFDV-QWHCGFSZSA-N		chebi:29347	chebi:35681		pmid	21425867;	;formula	C15H22N2O3S
chebi:61817				1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine		2-O-azelaoyl-1-O-palmitoyl-sn-glycero-3-phosphocholine	InChI=1S/C33H64NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(37)41-28-30(29-43-45(39,40)42-27-26-34(2,3)4)44-33(38)25-22-19-16-17-20-23-31(35)36/h30H,5-29H2,1-4H3,(H-,35,36,39,40)/t30-/m1/s1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(O)=O	1-O-palmitoyl-2-O-azelaoyl-sn-glycero-3-phosphocholine	16:0-09:0(ALDO)PC	(2R)-2-[(8-carboxyoctanoyl)oxy]-3-(palmitoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	665.83570	16:0-09:0(ALDO)phosphocholine	GHQQYDSARXURNG-SSEXGKCCSA-N	PazePC	C33H64NO10P		chebi:57643		reaxys	8747555;	;formula	C33H64NO10P;	;pmid	19348756	16341241	20060379	16581831	18315024	19159618	18440299
chebi:118522				N-[(2S,3R,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide		NCDVBILORYBSFZ-MDNUFGMLSA-N	COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3	472.556	InChI=1S/C24H28N2O6S/c1-31-19-6-9-21(10-7-19)33(29,30)25-22-11-8-20(32-23(22)16-27)14-24(28)26-13-12-17-4-2-3-5-18(17)15-26/h2-11,20,22-23,25,27H,12-16H2,1H3/t20-,22+,23+/m0/s1	C24H28N2O6S				lincs	LSM-29971;	;formula	C24H28N2O6S
chebi:65046				2-deoxy-scyllo-inosamine		163.17170	InChI=1S/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/t2-,3+,4+,5-,6-/m0/s1	(1R,2S,3S,4R,5S)-5-aminocyclohexane-1,2,3,4-tetrol	QXQNRSUOYNMXDL-KGJVWPDLSA-N	C6H13NO4	N[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O				cas	72075-06-0;	;kegg	C17580;	;metacyc	CPD-14122;	;formula	C6H13NO4;	;reaxys	5728627
chebi:82813				ent-diltiazem		l-cis-diltiazem	C22H26N2O4S	InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m0/s1	HSUGRBWQSSZJOP-LEWJYISDSA-N	COc1ccc(cc1)[C@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@H]1OC(C)=O	L-cis-diltiazem	(-)-cis-diltiazem	(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate	414.51800		chebi:82814		lincs	LSM-3819;	;pmid	8997627	10422783	2243348	1349177	3208710	8022839	3006029	1282145	1663043	16842773	20436480	10607880	9037422;	;formula	C22H26N2O4S
chebi:85238		chebi:85233		15-deoxy-Delta(12,14)-prostaglandin J2-2-glyceryl ester		InChI=1S/C23H34O5/c1-2-3-4-5-6-10-13-21-19(15-16-22(21)26)12-9-7-8-11-14-23(27)28-20(17-24)18-25/h6-7,9-10,13,15-16,19-20,24-25H,2-5,8,11-12,14,17-18H2,1H3/b9-7-,10-6+,21-13+/t19-/m0/s1	JGKIBUMNHSZUSL-SLDNAQRASA-N	CCCCC\\C=C\\C=C1/[C@@H](C\\C=C/CCCC(=O)OC(CO)CO)C=CC1=O	C23H34O5	390.51310	11-oxo-5Z,9,12E,14E-prostatetraenoic acid 2-glyceryl ester	2-glyceryl 11-oxo-5Z,9,12E,14E-prostatetraenoate	1,3-dihydroxypropan-2-yl (5Z,12E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oate	11-oxo-5Z,9,12E,14E-prostatetraenoate		chebi:26346	chebi:17389		hmdb	HMDB13656;	;reaxys	24290747;	;formula	C23H34O5;	;pmid	25290914
chebi:102067				1-[(2S,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C25H33ClF3N3O3	NINYSMYJRLQSCV-YZZKKUAISA-N	C[C@@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@@H](CN(C)C(=O)NC2=CC=C(C=C2)C(F)(F)F)OC	InChI=1S/C25H33ClF3N3O3/c1-17(13-32(18(2)16-33)14-19-7-5-6-8-22(19)26)23(35-4)15-31(3)24(34)30-21-11-9-20(10-12-21)25(27,28)29/h5-12,17-18,23,33H,13-16H2,1-4H3,(H,30,34)/t17-,18+,23+/m0/s1	515.997				lincs	LSM-13427;	;formula	C25H33ClF3N3O3
chebi:16828		chebi:13178	chebi:45988	chebi:21407	chebi:184633	chebi:46225	chebi:46125	chebi:6310	chebi:46086		L-tryptophan		Tryptophan	C11H12N2O2	L-Tryptophan	L-(-)-tryptophan	(S)-alpha-Amino-beta-(3-indolyl)-propionic acid	N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid	(S)-tryptophan	Trp	TRYPTOPHAN	tryptophan	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1	QIVBCDIJIAJPQS-VIFPVBQESA-N	L-beta-3-indolylalanine	L-tryptophan	W	(S)-alpha-amino-1H-indole-3-propanoic acid	204.22526		chebi:73690	chebi:83813	chebi:15705	chebi:27897		wikipedia	Tryptophan;	;pdbechem	TRP;	;kegg	D00020	C00078;	;formula	C11H12N2O2;	;cas	73-22-3;	;metacyc	TRP;	;knapsack	C00001396;	;reaxys	86197;	;beilstein	86197;	;hmdb	HMDB00929;	;ecmdb	ECMDB00929;	;gmelin	51434;	;drugbank	DB00150;	;ymdb	YMDB00126;	;pmid	15206750	17585690	12766158	17177562	21856896	17690425	22402312	18419734	17826001	19896323	22415302	18234569	18949702	22162421	22415306	2917974	17430113	11395471	16740930	11888576	22071091	22386992	22299628	17127472	12830226	12871129	11750787	16934873
chebi:6388				Latifoline		393.432	C20H27NO7	InChI=1S/C20H27NO7/c1-5-11(2)17(22)28-15-7-9-21-8-6-14(16(15)21)10-26-19(24)20(25)12(3)18(23)27-13(20)4/h5-6,12-13,15-16,25H,7-10H2,1-4H3/b11-5-/t12-,13-,15-,16-,20+/m1/s1	(+)-Latifoline	LZKFLVDOCDILCY-CYSCPGKSSA-N	C\\C=C(\\C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@]3(O)[C@@H](C)OC(=O)[C@H]3C)[C@H]12	Latifoline				cas	6029-86-3;	;kegg	C10344;	;knapsack	C00002098;	;formula	C20H27NO7
chebi:36870				selenocyanogen		(SeCN)2	SSGHNQPVSRJHEO-UHFFFAOYSA-N	C2N2Se2	209.95488	InChI=1S/C2N2Se2/c3-1-5-6-2-4	NCSeSeCN	bis[(cyanido--C)selenium](Se--Se)	N#C[Se][Se]C#N	diselanedicarbonitrile				beilstein	1740564;	;gmelin	101078;	;formula	C2N2Se2
chebi:39016				perfluoro-N-ethylpiperidine		2,2,3,3,4,4,5,5,6,6-decafluoro-1-(pentafluoroethyl)piperidine	InChI=1S/C7F15N/c8-1(9)2(10,11)5(17,18)23(6(19,20)3(1,12)13)7(21,22)4(14,15)16	C7F15N	FC(F)(F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	USAAEUHMVCSUQS-UHFFFAOYSA-N	383.05769				beilstein	1598022;	;cas	564-11-4;	;formula	C7F15N
chebi:77915				2-methylbut-1-ene		C5H10	gamma-isoamylene	InChI=1S/C5H10/c1-4-5(2)3/h2,4H2,1,3H3	2-methylbut-1-ene	70.13290	MHNNAWXXUZQSNM-UHFFFAOYSA-N	2-Methylbutene-1	2-Methyl-1-butene	gamma-Isoamylene	CCC(C)=C	Isopentene	C2H5C(CH3)=CH2	1-Isoamylene		chebi:32878		cas	563-46-2;	;reaxys	505975;	;formula	C5H10
chebi:106139				LSM-17500		502.625	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)CC3=CC=C(C=C3)C(=O)O)C)[C@@H](C)CO	C26H34N2O6S	HCERARMSZYIAOP-YDIMBITNSA-N	InChI=1S/C26H34N2O6S/c1-5-6-20-9-12-25-23(13-20)34-24(18(2)14-28(19(3)17-29)35(25,32)33)16-27(4)15-21-7-10-22(11-8-21)26(30)31/h5-13,18-19,24,29H,14-17H2,1-4H3,(H,30,31)/t18-,19+,24-/m1/s1		chebi:22723		lincs	LSM-17500;	;formula	C26H34N2O6S
chebi:117323				2-[(1R,3R,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		InChI=1S/C27H27FN4O5/c28-21-3-1-2-4-22(21)32-27(35)31-17-5-6-23-19(11-17)20-12-18(36-24(15-33)26(20)37-23)13-25(34)30-14-16-7-9-29-10-8-16/h1-11,18,20,24,26,33H,12-15H2,(H,30,34)(H2,31,32,35)/t18-,20-,24-,26+/m1/s1	UYPIQWDIZXMNDJ-FNVZBELISA-N	C27H27FN4O5	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC5=CC=NC=C5	506.527				lincs	LSM-28772;	;formula	C27H27FN4O5
chebi:74847		chebi:46560		1-stearoyl-2-oleoyl-sn-glycero-3-phosphate		HHMKVXGZZUOMHM-XZRWTQCASA-N	1-octadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate	C39H75O8P	(2R)-3-(octadecanoyloxy)-1-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate	PA(18:0/18:1(9Z))	PA(18:0/18:1)	1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate	(2R)-3-(octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl hydrogen phosphate	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	InChI=1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37H,3-17,19,21-36H2,1-2H3,(H2,42,43,44)/b20-18-/t37-/m1/s1	702.98180		chebi:29089		pdbechem	X81;	;formula	C39H75O8P	702.98180;	;lipid_maps_instance	LMGP10010037
chebi:1307				24-Methylenecycloartanol		9,19-Cyclolanostan-3-o1, 24-methylene-, (3beta)-	C31H52O	BDHQMRXFDYJGII-UEBIAWITSA-N	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C	InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1	440.745	24-Methylenecycloartanol				cas	1449-09-8;	;kegg	C08830;	;knapsack	C00003661;	;formula	C31H52O
chebi:123490				N-[(3-fluorophenyl)methyl]-2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		421.463	YBKWUZNDQMZJNP-GUDVDZBRSA-N	C1COCCN1CC(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=CC=C3)F	InChI=1S/C21H28FN3O5/c22-16-3-1-2-15(10-16)12-23-20(27)11-17-4-5-18(19(14-26)30-17)24-21(28)13-25-6-8-29-9-7-25/h1-5,10,17-19,26H,6-9,11-14H2,(H,23,27)(H,24,28)/t17-,18-,19-/m1/s1	C21H28FN3O5		chebi:22475		lincs	LSM-34932;	;formula	C21H28FN3O5
chebi:67509				Gardfloramine-N(4)-oxide		FQANJORSAXRKGA-SOFUXURLSA-N	InChI=1S/C22H24N2O6/c1-26-4-3-11-8-24(25)15-7-22-17(24)5-12(11)13(15)9-28-21(22)23-14-6-16-19(30-10-29-16)20(27-2)18(14)22/h3,6,12-13,15,17H,4-5,7-10H2,1-2H3/b11-3+/t12-,13-,15-,17-,22-,24?/m0/s1	412.43580	[H][C@]12C[C@@]3([H])[C@]45C[C@@]([H])([C@@]1([H])COC4=Nc1cc4OCOc4c(OC)c51)[N+]3([O-])C\\C2=C/COC	C22H24N2O6				pmid	21425787;	;formula	C22H24N2O6
chebi:93949				4-(4-chlorophenyl)sulfonyl-N-(2,4-difluorophenyl)-3-methyl-2-thiophenecarboxamide		427.875	CC1=C(SC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)C(=O)NC3=C(C=C(C=C3)F)F	InChI=1S/C18H12ClF2NO3S2/c1-10-16(27(24,25)13-5-2-11(19)3-6-13)9-26-17(10)18(23)22-15-7-4-12(20)8-14(15)21/h2-9H,1H3,(H,22,23)	OJPVWJGAMPCYHL-UHFFFAOYSA-N	C18H12ClF2NO3S2				lincs	LSM-4530;	;formula	C18H12ClF2NO3S2
chebi:30929		chebi:26850		2,3-dihydroxybutanedioate		FEWJPZIEWOKRBE-UHFFFAOYSA-L	tartrate	2,3-dihydroxybutanedioate	2,3-dihydroxysuccinate	InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2	OC(C(O)C([O-])=O)C([O-])=O	C4H4O6	148.07096		chebi:132950	chebi:61336		beilstein	1876435;	;formula	C4H4O6
chebi:79599				4-benzyloxy-2'-hydroxy-3',4',5',6'-tetramethoxychalcone		COc1c(O)c(C(=O)\\C=C\\c2ccc(OCc3ccccc3)cc2)c(OC)c(OC)c1OC	450.48040	C26H26O7	InChI=1S/C26H26O7/c1-29-23-21(22(28)24(30-2)26(32-4)25(23)31-3)20(27)15-12-17-10-13-19(14-11-17)33-16-18-8-6-5-7-9-18/h5-15,28H,16H2,1-4H3/b15-12+	(2E)-3-[4-(benzyloxy)phenyl]-1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)prop-2-en-1-one	JDAWPQNOYYGXEG-NTCAYCPXSA-N		chebi:23086	chebi:51683		kegg	C15080;	;reaxys	2315779;	;formula	C26H26O7
chebi:36409				tris(1,10-phenanthroline)ruthenium(2+)		C36H24N6Ru	tris-(1,10-phenanthroline)ruthenium	tris(1,10-phenanthroline-kappa(2)N(1),N(10))ruthenium(2+)	ASAYKRGNWRXMKP-UHFFFAOYSA-N	InChI=1S/3C12H8N2.Ru/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*1-8H;/q;;;+2	C1=Cc2ccc3C=CC=[N]4c3c2[N](=C1)[Ru++]4123[N]4=CC=Cc5ccc6C=CC=[N]1c6c45.C1=Cc4ccc5C=CC=[N]2c5c4[N]3=C1	641.68620				cas	22873-66-1;	;formula	C36H24N6Ru
chebi:51793				(1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate		C1-(3-Indolyl)-glycerol 3-phosphate	287.20576	C11H14NO6P	InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/t10-,11+/m1/s1	Indole-3-glycerol phosphate	O[C@H](COP(O)(O)=O)[C@@H](O)c1c[nH]c2ccccc12	(1S,2R)-1-C-(Indol-3-yl)glycerol 3-phosphate	(2R,3S)-2,3-dihydroxy-3-(1H-indol-3-yl)propyl dihydrogen phosphate	1-C-(Indol-3-yl)glycerol 3-phosphate	(3-Indolyl)-glycerol phosphate	NQEQTYPJSIEPHW-MNOVXSKESA-N		chebi:18299		pdbechem	IGP;	;kegg	C03506;	;knapsack	C00007226;	;formula	C11H14NO6P
chebi:100690				2-[(1S,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		PHBUKTREHITDBU-BQLGRQSHSA-N	547.641	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	C27H34FN3O6S	InChI=1S/C27H34FN3O6S/c28-18-4-7-21(8-5-18)38(34,35)30-19-6-9-24-22(14-19)23-15-20(36-25(17-32)27(23)37-24)16-26(33)29-10-13-31-11-2-1-3-12-31/h4-9,14,20,23,25,27,30,32H,1-3,10-13,15-17H2,(H,29,33)/t20-,23-,25+,27+/m1/s1		chebi:35358		lincs	LSM-12064;	;formula	C27H34FN3O6S
chebi:96855				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C23H35N5O3/c1-18-12-28(19(2)16-29)23(30)10-7-11-27-14-21(24-25-27)17-31-22(18)15-26(3)13-20-8-5-4-6-9-20/h4-6,8-9,14,18-19,22,29H,7,10-13,15-17H2,1-3H3/t18-,19+,22-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3)N=N2)[C@@H](C)CO	C23H35N5O3	429.557	AIVZVDBTBOXKNA-XQBPLPMBSA-N		chebi:24995		lincs	LSM-8234;	;formula	C23H35N5O3
chebi:41545				N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxyimidoformamide		InChI=1S/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,16H,1-2H3,(H,11,12,13,15)	OVKZTPFHUYGZBI-UHFFFAOYSA-N	N-[4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-YL]-N'-HYDROXYIMIDOFORMAMIDE	N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxyimidoformamide	249.29344	C10H11N5OS	[H]O\\N=C(\\[H])N([H])c1nc([H])c([H])c(n1)-c1sc(nc1C([H])([H])[H])C([H])([H])[H]				pdbechem	CK3;	;formula	C10H11N5OS
chebi:48849				2-fluoroacetamides		2-fluoroacetamide		chebi:22160		formula	
chebi:60074				(R)-esmolol		methyl 3-(4-{[(2R)-2-hydroxy-3-(propan-2-ylamino)propyl]oxy}phenyl)propanoate	C16H25NO4	AQNDDEOPVVGCPG-CQSZACIVSA-N	InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/t14-/m1/s1	COC(=O)CCc1ccc(OC[C@H](O)CNC(C)C)cc1	295.37400		chebi:88206		pmid	15163527	20708984	25105423	15135097;	;formula	C16H25NO4
chebi:85767				phosphatidylcholine 37:5		794.0924	PC 37:5	phosphatidylcholine(37:5)	C45H80NO8P	GPCho(37:5)	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PC(37:5)		chebi:57643		formula	C45H80NO8P
chebi:104047				2-[1-(phenylmethyl)-2-isoquinolin-2-iumyl]acetic acid ethyl ester		InChI=1S/C20H20NO2/c1-2-23-20(22)15-21-13-12-17-10-6-7-11-18(17)19(21)14-16-8-4-3-5-9-16/h3-13H,2,14-15H2,1H3/q+1	C20H20NO2	306.379	HYGFHCMHDKEVAK-UHFFFAOYSA-N	CCOC(=O)C[N+]1=C(C2=CC=CC=C2C=C1)CC3=CC=CC=C3				lincs	LSM-15405;	;formula	C20H20NO2
chebi:123637				4-(dimethylamino)-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C35H54N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h7-9,14-15,17-18,21,26-28,33,40H,10-13,16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27+,28+,33-/m0/s1	YHPMBPSGDQLXHP-OVJUEERBSA-N	610.828	C35H54N4O5	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3		chebi:24995		lincs	LSM-35079;	;formula	C35H54N4O5
chebi:129075				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC	SSDPHNXAXFTDFA-VUYBWUDLSA-N	666.849	InChI=1S/C37H54N4O7/c1-25-22-41(26(2)24-42)36(44)32-21-30(38-35(43)28-12-7-6-8-13-28)16-19-33(32)48-27(3)11-9-10-20-47-34(25)23-40(4)37(45)39-29-14-17-31(46-5)18-15-29/h14-19,21,25-28,34,42H,6-13,20,22-24H2,1-5H3,(H,38,43)(H,39,45)/t25-,26+,27-,34+/m1/s1	C37H54N4O7		chebi:24995		lincs	LSM-40627;	;formula	C37H54N4O7
chebi:46995				alpha-D-arabinopyranose		InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m1/s1	O[C@@H]1CO[C@H](O)[C@@H](O)[C@@H]1O	alpha-D-arabinopyranose	150.12990	SRBFZHDQGSBBOR-MBMOQRBOSA-N	C5H10O5		chebi:46994		beilstein	1722184;	;gmelin	363950;	;formula	C5H10O5;	;reaxys	1722184
chebi:51072				trans-2-styrylquinoline		2-[(E)-2-phenylethenyl]quinoline	C17H13N	RLGKSXCGHMXELQ-ZRDIBKRKSA-N	InChI=1S/C17H13N/c1-2-6-14(7-3-1)10-12-16-13-11-15-8-4-5-9-17(15)18-16/h1-13H/b12-10+	c1ccc(cc1)\\C=C\\c1ccc2ccccc2n1	231.29186		chebi:51071		beilstein	7519;	;formula	C17H13N
chebi:110357				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		UJBMHCLCDUZLRI-NOOBJOLFSA-N	CN1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	InChI=1S/C24H33N3O5/c1-26-6-8-27(9-7-26)23(30)13-17-12-19-18-11-16(25-22(29)10-15-2-3-15)4-5-20(18)32-24(19)21(14-28)31-17/h4-5,11,15,17,19,21,24,28H,2-3,6-10,12-14H2,1H3,(H,25,29)/t17-,19-,21+,24+/m0/s1	443.537	C24H33N3O5				lincs	LSM-21806;	;formula	C24H33N3O5
chebi:51502				cryptocyanin		Kryptocyanin	InChI=1S/C25H25N2.HI/c1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1	Cryptocyanine iodide	1-ethyl-4-[3-(1-ethylquinolin-4(1H)-ylidene)prop-1-en-1-yl]quinolinium iodide	480.38395	CEJANLKHJMMNQB-UHFFFAOYSA-M	Kryptocyanine	C25H25N2.I	1,1'-Diethyl-4,4'-quinocarbocyanine iodide	1,1'-Diethylquino-(4)-carbocyanine iodide	[I-].[H]C(=C([H])c1cc[n+](CC)c2ccccc12)C([H])=C1C=CN(CC)c2ccccc12	1,1'-Diethyl-4,4'-carbocyanine iodide	Cryptocyanine	Kryptocyanine iodide				cas	4727-50-8;	;beilstein	4116840;	;formula	C25H25N2.I
chebi:127153				1,3-benzodioxol-5-yl-[(1S)-1-(hydroxymethyl)-7-methoxy-2,9-dimethyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		InChI=1S/C27H31N3O5/c1-28-15-27(24-19-6-5-18(33-3)13-20(19)29(2)25(24)21(28)14-31)8-10-30(11-9-27)26(32)17-4-7-22-23(12-17)35-16-34-22/h4-7,12-13,21,31H,8-11,14-16H2,1-3H3/t21-/m1/s1	IHWMEUKCKGKLIQ-OAQYLSRUSA-N	477.553	CN1CC2(CCN(CC2)C(=O)C3=CC4=C(C=C3)OCO4)C5=C([C@H]1CO)N(C6=C5C=CC(=C6)OC)C	C27H31N3O5				lincs	LSM-38714;	;formula	C27H31N3O5
chebi:113512				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-naphthalenyl ester		509.598	C27H35N5O5	PZGTZQIYRXDXGV-RLSLOFABSA-N	InChI=1S/C27H35N5O5/c1-19-15-31(20(2)17-33)26(34)9-6-12-32-23(14-28-29-32)18-36-25(19)16-30(3)27(35)37-24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13-14,19-20,25,33H,6,9,12,15-18H2,1-3H3/t19-,20-,25-/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)[C@@H](C)CO		chebi:24995		lincs	LSM-24919;	;formula	C27H35N5O5
chebi:15701		chebi:68548	chebi:8019	chebi:14771	chebi:25928		peptidylproline (omega=180)		Peptidylproline (omega=180)	trans-L-proline residue	C6H8N2O2R2	[*]NC(=O)[C@@H]1CCCN1C([*])=O	peptidyl-proline (omega=180)				kegg	C03798;	;formula	C6H8N2O2R2
chebi:115727				4-chloro-N-[(2-methylpropylamino)-sulfanylidenemethyl]benzamide		C12H15ClN2OS	CC(C)CNC(=S)NC(=O)C1=CC=C(C=C1)Cl	STHGYDPUKPWQSD-UHFFFAOYSA-N	InChI=1S/C12H15ClN2OS/c1-8(2)7-14-12(17)15-11(16)9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3,(H2,14,15,16,17)	270.780				lincs	LSM-27184;	;formula	C12H15ClN2OS
chebi:69245				5-(3-hydroxypropyl)-2-(2-methoxy-4-hydroxyphenyl)benzofuran		CLYYUOMSXIPPJS-UHFFFAOYSA-N	4-[5-(3-hydroxypropyl)-1-benzofuran-2-yl]-3-methoxyphenol	InChI=1S/C18H18O4/c1-21-17-11-14(20)5-6-15(17)18-10-13-9-12(3-2-8-19)4-7-16(13)22-18/h4-7,9-11,19-20H,2-3,8H2,1H3	COc1cc(O)ccc1-c1cc2cc(CCCO)ccc2o1	298.33310	C18H18O4		chebi:15734	chebi:25235		reaxys	6423532;	;formula	C18H18O4;	;pmid	21800856
chebi:120737				2-[(1-cyclohexyl-5-tetrazolyl)thio]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide		InChI=1S/C18H22N6O2S2/c1-2-26-13-8-9-14-15(10-13)28-17(19-14)20-16(25)11-27-18-21-22-23-24(18)12-6-4-3-5-7-12/h8-10,12H,2-7,11H2,1H3,(H,19,20,25)	MTAVMRDIGKGDCV-UHFFFAOYSA-N	C18H22N6O2S2	418.539	CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NN=NN3C4CCCCC4				lincs	LSM-32179;	;formula	C18H22N6O2S2
chebi:70002				combretic acid A		LOKNWCZJYFDEAJ-CGWCZXMOSA-N	C32H52O6	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@H](C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C(O)=O)OC(C)=O	(4R*,7R*)-7-acetyloxy-3beta,25-dihydroxy-9beta,19-cyclolanostan-28-oic acid	InChI=1S/C32H52O6/c1-19(9-8-12-27(3,4)37)21-10-13-29(6)25-22(38-20(2)33)17-23-30(7,26(35)36)24(34)11-14-31(23)18-32(25,31)16-15-28(21,29)5/h19,21-25,34,37H,8-18H2,1-7H3,(H,35,36)/t19-,21-,22+,23+,24+,25+,28-,29+,30+,31-,32+/m1/s1	532.75170		chebi:47622	chebi:35868		reaxys	21312861;	;formula	C32H52O6;	;pmid	21265555
chebi:82385				4-Amino-2-nitrophenol		WHODQVWERNSQEO-UHFFFAOYSA-N	C6H6N2O3	InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2	154.12340	Nc1ccc(O)c(c1)[N+]([O-])=O		chebi:86421		cas	119-34-6;	;kegg	C19323;	;formula	C6H6N2O3
chebi:125410				2-(4-bromophenyl)-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-cyclopropanamine		COC1=C(C(=C(C=C1)CNC2CC2C3=CC=C(C=C3)Br)Cl)OC	396.706	C18H19BrClNO2	LJSCHEYZTSVWCB-UHFFFAOYSA-N	InChI=1S/C18H19BrClNO2/c1-22-16-8-5-12(17(20)18(16)23-2)10-21-15-9-14(15)11-3-6-13(19)7-4-11/h3-8,14-15,21H,9-10H2,1-2H3		chebi:51681		lincs	LSM-36896;	;formula	C18H19BrClNO2
chebi:51028				quinolinedicarboxylic acid		quinolinedicarboxylic acids		chebi:35692		formula	
chebi:72908				cardiolipin 74:10(2-)		C83H140O17P2	CL 74:10		chebi:62237		pmid	18373617	18454555	16449763	18703489;	;formula	C83H140O17P2
chebi:99547				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		QXYUWGLBJNPRKS-SPYBWZPUSA-N	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C21H31N5O5S/c1-14-9-22-15(2)12-31-18-8-16(24-32(28,29)20-11-25(3)13-23-20)6-7-17(18)21(27)26(4)10-19(14)30-5/h6-8,11,13-15,19,22,24H,9-10,12H2,1-5H3/t14-,15-,19-/m1/s1	C21H31N5O5S	465.568		chebi:24995		lincs	LSM-10926;	;formula	C21H31N5O5S
chebi:129352				LSM-40903		PPQNLGLVWDESKN-ALNDXVPUSA-N	InChI=1S/C29H35N3O5/c1-31-15-14-23-12-13-25(35-3)26(37-23)19-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23+,25-,26+/m0/s1	CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	505.606	C29H35N3O5		chebi:24995		lincs	LSM-40903;	;formula	C29H35N3O5
chebi:118943				2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		411.495	C23H29N3O4	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3	InChI=1S/C23H29N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-9,12,16,19-21,27H,10-11,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19+,20+,21+/m0/s1	YNMAXJORQBUKHH-LLUDDFSJSA-N				lincs	LSM-30392;	;formula	C23H29N3O4
chebi:126837				2-(dimethylamino)-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-[oxo(pyridin-4-yl)methyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		491.583	SPSGRGLVNIVWRT-JOCHJYFZSA-N	CN(C)CC(=O)N1CC2(CCN(CC2)C(=O)C3=CC=NC=C3)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC	InChI=1S/C27H33N5O4/c1-30(2)15-23(34)32-17-27(8-12-31(13-9-27)26(35)18-6-10-28-11-7-18)24-20-5-4-19(36-3)14-21(20)29-25(24)22(32)16-33/h4-7,10-11,14,22,29,33H,8-9,12-13,15-17H2,1-3H3/t22-/m1/s1	C27H33N5O4				lincs	LSM-38400;	;formula	C27H33N5O4
chebi:128552				1-[(2R,3S)-1-[cyclopropyl(oxo)methyl]-2-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		420.502	InChI=1S/C25H28N2O4/c1-16(29)26-14-25(15-26)23(22(13-28)27(25)24(30)19-10-11-19)18-8-6-17(7-9-18)20-4-3-5-21(12-20)31-2/h3-9,12,19,22-23,28H,10-11,13-15H2,1-2H3/t22-,23-/m0/s1	CC(=O)N1CC2(C1)[C@H]([C@@H](N2C(=O)C3CC3)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)OC	HQHSKBWLUMIXTE-GOTSBHOMSA-N	C25H28N2O4				lincs	LSM-40106;	;formula	C25H28N2O4
chebi:129818				(6S,7S,8R)-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)C3=NC=CN=C3)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F	InChI=1S/C24H21FN4O3/c25-18-3-1-2-17(10-18)15-4-6-16(7-5-15)23-20-12-28(13-22(31)29(20)21(23)14-30)24(32)19-11-26-8-9-27-19/h1-11,20-21,23,30H,12-14H2/t20-,21+,23+/m1/s1	432.448	RBGWWDWZZPGPAM-GIWBLDEGSA-N	C24H21FN4O3				lincs	LSM-41369;	;formula	C24H21FN4O3
chebi:16751		chebi:14459	chebi:5943	chebi:57881	chebi:24855		inulobiose		C12H22O11	InChI=1S/C12H22O11/c13-1-5-7(16)9(18)11(20,22-5)4-21-12(3-15)10(19)8(17)6(2-14)23-12/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11?,12-/m1/s1	inulobiose	1-O-beta-D-Fructo-furanosyl-D-fructose	OC[C@H]1OC(O)(CO[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	beta-D-fructofuranosyl-(2->1)-D-fructose	1-O-beta-D-fructofuranosyl-D-fructose	342.29650	D-fructosyl-2,1-alpha-D-fructose	Inulobiose	WOHYVFWWTVNXTP-QPEGTHMASA-N				cas	470-58-6;	;kegg	G10528	C01711;	;formula	C12H22O11
chebi:126236				(1S,2aR,8bR)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-N-phenyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		433.931	C25H24ClN3O2	C1[C@H]2[C@H]([C@H](N2CC3=CC=CC=C3Cl)CO)C4=CC=CC=C4N1C(=O)NC5=CC=CC=C5	InChI=1S/C25H24ClN3O2/c26-20-12-6-4-8-17(20)14-28-22-15-29(25(31)27-18-9-2-1-3-10-18)21-13-7-5-11-19(21)24(22)23(28)16-30/h1-13,22-24,30H,14-16H2,(H,27,31)/t22-,23+,24+/m0/s1	IMBONEHMXAVFKI-RBZQAINGSA-N				lincs	LSM-37803;	;formula	C25H24ClN3O2
chebi:130928				[(2R,3R)-2-(hydroxymethyl)-3-phenyl-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-6-yl]-(4-oxanyl)methanone		C1COCCC1C(=O)N2CC3(C2)[C@@H]([C@@H](N3CCC(F)(F)F)CO)C4=CC=CC=C4	412.447	ISOIFFQRPJWVTA-ZWKOTPCHSA-N	InChI=1S/C21H27F3N2O3/c22-21(23,24)8-9-26-17(12-27)18(15-4-2-1-3-5-15)20(26)13-25(14-20)19(28)16-6-10-29-11-7-16/h1-5,16-18,27H,6-14H2/t17-,18+/m0/s1	C21H27F3N2O3				lincs	LSM-42476;	;formula	C21H27F3N2O3
chebi:70484				(S)-1'-methyloctyl caffeate		DEXGFPWDAXJBTA-WONIAPNHSA-N	CCCCCCC[C@H](C)OC(=O)\\C=C\\c1ccc(O)c(O)c1	InChI=1S/C18H26O4/c1-3-4-5-6-7-8-14(2)22-18(21)12-10-15-9-11-16(19)17(20)13-15/h9-14,19-20H,3-8H2,1-2H3/b12-10+/t14-/m0/s1	C18H26O4	306.39660	(2S)-nonan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate		chebi:65331		reaxys	21092027;	;formula	C18H26O4;	;pmid	20954722
chebi:38905				tributylamine		N,N-dibutylbutan-1-amine	InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3	Tris[N-butylamine]	IMFACGCPASFAPR-UHFFFAOYSA-N	185.34952	C12H27N	N,N-Dibutyl-1-butanamine	Tri-n-butylamine	CCCCN(CCCC)CCCC		chebi:32876		beilstein	1698872;	;cas	102-82-9;	;formula	C12H27N
chebi:17857		chebi:20439	chebi:12023	chebi:12024	chebi:1892	chebi:46182	chebi:30638		4-methyl-5-(2-phosphonooxyethyl)thiazole		2-(4-methyl-1,3-thiazol-5-yl)ethyl dihydrogen phosphate	4-methyl-5-(2-phosphonooxyethyl)-thiazole	223.18770	C6H10NO4PS	InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)	OCYMERZCMYJQQO-UHFFFAOYSA-N	Cc1ncsc1CCOP(O)(O)=O	4-Methyl-5-(2-phosphono-oxyethyl)-thiazole	4-METHYL-5-HYDROXYETHYLTHIAZOLE PHOSPHATE	4-Methyl-5-(2-phosphoethyl)-thiazole	PHOSPHORIC ACID MONO-[2-(4-METHYL-THIAZOL-5-YL)-ETHYL] ESTER				pdbechem	THQ	TZP;	;kegg	C04327;	;formula	C6H10NO4PS;	;beilstein	195538;	;drugbank	DB03145;	;knapsack	C00007608
chebi:30644				octacyanomolybdate(4-)		N#C[Mo-4](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N	octacyanidomolybdate(4-)	[Mo(CN)8](4-)	InChI=1S/8CN.Mo/c8*1-2;/q;;;;;;;;-4	304.07952	VNJQZMZKKKXDJM-UHFFFAOYSA-N	C8MoN8	octacyanidomolybdate(IV)				gmelin	83852	83853;	;formula	C8MoN8;	;molbase	152
chebi:74452				NMNH		InChI=1S/C11H17N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1,3-4,7-9,11,14-15H,2,5H2,(H2,12,16)(H2,17,18,19)/t7-,8-,9-,11-/m1/s1	C11H17N2O8P	XQHMUSRSLNRVGA-TURQNECASA-N	336.23500	NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	1-(5-O-phosphono-beta-D-ribofuranosyl)-1,4-dihydropyridine-3-carboxamide				reaxys	497113;	;formula	C11H17N2O8P
chebi:125590				2,2,2-trideuterio-N-[1,1,2,2-tetradeuterio-2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide		InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)/i1D3,4D2,5D2	MVAWJSIDNICKHF-RDEKYTKOSA-N	218.252	C12H14N2O2	[2H]C([2H])([2H])C(=O)NC([2H])([2H])C([2H])([2H])C1=CNC2=C1C=C(C=C2)O		chebi:37622		lincs	LSM-37132;	;formula	C12H14N2O2
chebi:98662				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-N-[2-(1-piperidinyl)ethyl]-7-(3-pyridinyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C24H31N5O3/c30-15-19-18-14-29-20(7-6-17(24(29)32)16-5-4-8-25-13-16)21(18)27-22(19)23(31)26-9-12-28-10-2-1-3-11-28/h4-8,13,18-19,21-22,27,30H,1-3,9-12,14-15H2,(H,26,31)/t18-,19-,21+,22-/m1/s1	437.536	C24H31N5O3	C1CCN(CC1)CCNC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CN=CC=C5)[C@H]3N2)CO	FYGMFPVOHAHUKR-KRXUUXHPSA-N				lincs	LSM-10041;	;formula	C24H31N5O3
chebi:7003				morphine sulfate		InChI=1S/2C17H19NO3.H2O4S/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4)/t2*10-,11+,13-,16-,17-;/m00./s1	C34H40N2O10S	OS(O)(=O)=O.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45	2C17H19NO3.H2O4S	17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6-diol sulfate (2:1)	USAHOPJHPJHUNS-IFCNUISUSA-N	C34H38N2O6.H2O4S	668.75488				cas	64-31-3;	;drugbank	DB00295;	;formula	C34H38N2O6.H2O4S	C34H40N2O10S	2C17H19NO3.H2O4S
chebi:75615				(8E,10S,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoic acid		310.42840	InChI=1S/C18H30O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h3-4,8,11-12,15,17,21H,2,5-7,9-10,13-14,16H2,1H3,(H,19,20)/b4-3-,11-8-,15-12+/t17-/m0/s1	(8E,10S,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoic acid	CC\\C=C/C\\C=C/C[C@H](OO)\\C=C\\CCCCCCC(O)=O	C18H30O4	PTYXOLTZOUXIKI-ZLXVQWIVSA-N		chebi:61051	chebi:25384		formula	C18H30O4
chebi:87152				ethyl dodec-2-enoate		JM082	C(CCCCCCCC(=C(C(=O)OCC)[H])[H])C	C14H26O2	GZXNVYMVJSTRNI-UHFFFAOYSA-N	226.356	ethyl dodec-2-enoate	InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h12-13H,3-11H2,1-2H3		chebi:13209	chebi:51702		formula	C14H26O2
chebi:105725				3-[[2-(2-furanylmethyl)-3-oxo-1H-isoindol-1-yl]amino]benzoic acid ethyl ester		SAYPMMRWNWIMRB-UHFFFAOYSA-N	376.406	InChI=1S/C22H20N2O4/c1-2-27-22(26)15-7-5-8-16(13-15)23-20-18-10-3-4-11-19(18)21(25)24(20)14-17-9-6-12-28-17/h3-13,20,23H,2,14H2,1H3	C22H20N2O4	CCOC(=O)C1=CC(=CC=C1)NC2C3=CC=CC=C3C(=O)N2CC4=CC=CO4				lincs	LSM-17087;	;formula	C22H20N2O4
chebi:15841		chebi:14860	chebi:8314		polypeptide		polypeptide	polipeptido	polypeptides	Polypeptid	C4H6N2O3R2(C2H2NOR)n	Polypeptide		chebi:16670		kegg	C00403;	;formula	C4H6N2O3R2(C2H2NOR)n
chebi:37813				(oxaloamino)benzoic acid		(oxaloamino)benzoic acids	(oxaloamino)benzoic acid		chebi:36145		formula	
chebi:25882				dihydrotricetin		5,7,3',4',5'-pentahydroxyflavanone	Oc1cc(O)c2C(=O)CC(Oc2c1)c1cc(O)c(O)c(O)c1	InChI=1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2	USQXPEWRYWRRJD-UHFFFAOYSA-N	C15H12O7	5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	304.25158		chebi:48025	chebi:38745		beilstein	42327;	;formula	C15H12O7;	;lipid_maps_instance	LMPK12140455
chebi:3847				Compound V(S)		CC1COC(=N1)c1ccc(OCCCCCc2cc(C)no2)cc1	C19H24N2O3	InChI=1S/C19H24N2O3/c1-14-12-18(24-21-14)6-4-3-5-11-22-17-9-7-16(8-10-17)19-20-15(2)13-23-19/h7-10,12,15H,3-6,11,13H2,1-2H3	5-(5-(4-(5-Hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-3-methylisoxazole	UXIYKMARWUSIKU-UHFFFAOYSA-N	Compound V(S)	328.406		chebi:35618		kegg	C06494;	;formula	C19H24N2O3
chebi:17734		chebi:22449	chebi:10227		alpha-cyclopiazonic acid		CNZIQHGDUXRUJS-PTNHGACKSA-N	336.38448	alpha-cyclopiazonic acid	(6aR,10Z,11aS,11bR)-10-(1-hydroxyethylidene)-7,7-dimethyl-6a,7,11a,11b-tetrahydro-6H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indole-9,11(2H,10H)-dione	alpha-Cyclopiazonic acid	InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/b14-9-/t12-,16+,17+/m1/s1	C20H20N2O3	[H][C@@]12N(C(=O)\\C(C1=O)=C(\\C)O)C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H]	alpha-Cyclopiazonate		chebi:12336		beilstein	6874884;	;cas	83136-88-3;	;kegg	C03032;	;formula	C20H20N2O3
chebi:65457				astragaloside IV		Cyclosiversioside F	QMNWISYXSJWHRY-YLNUDOOFSA-N	InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,37+,38-,39+,40-,41+/m0/s1	784.97020	C41H68O14	[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@]([H])([C@@H](O)C[C@@]4(C)[C@]2([H])C[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]3([H])C1(C)C)[C@@]1(C)CC[C@H](O1)C(C)(C)O	Astragaloside A	3-O-beta-D-xylopyranosyl-6-O-beta-D-glucopyranosylcycloastragenol				cas	83207-58-3;	;pmid	22342823	22693536	9256087	22299585	22179585	22872094	23050041	22745830	23028693	22083896	22687479	22505212	23215698	23041150	23325448	22217340	22086717	22278385	22207211	23158272	22981502	14597987	22143155	22741468	23217309;	;formula	C41H68O14;	;reaxys	5720375
chebi:98020				N-[(2S,4aR,12aR)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide		InChI=1S/C24H25F2N3O5/c1-27-22(30)11-17-4-5-19-21(34-17)12-33-20-6-3-16(10-18(20)24(32)29(19)2)28-23(31)13-7-14(25)9-15(26)8-13/h3,6-10,17,19,21H,4-5,11-12H2,1-2H3,(H,27,30)(H,28,31)/t17-,19+,21-/m0/s1	C24H25F2N3O5	CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=CC(=CC(=C4)F)F)C(=O)N2C	RQAOUBOGQGVTCU-DSKINZAPSA-N	473.470				lincs	LSM-9399;	;formula	C24H25F2N3O5
chebi:122358				2-[(2R,3R,6R)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		CN(C)CC(=O)N[C@@H]1C=C[C@H](O[C@H]1CO)CC(=O)NCCN2CCCCC2	InChI=1S/C19H34N4O4/c1-22(2)13-19(26)21-16-7-6-15(27-17(16)14-24)12-18(25)20-8-11-23-9-4-3-5-10-23/h6-7,15-17,24H,3-5,8-14H2,1-2H3,(H,20,25)(H,21,26)/t15-,16+,17-/m0/s1	382.498	C19H34N4O4	HAYHGVRNUREYAI-BBWFWOEESA-N		chebi:22475		lincs	LSM-33801;	;formula	C19H34N4O4
chebi:27752		chebi:1108	chebi:19590		2-hexaprenyl-6-methoxy-1,4-benzoquinone		C37H54O3	InChI=1S/C37H54O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+	SCPRZSDIZDIQOW-FRICUITQSA-N	2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-6-methoxy-1,4-benzoquinone	2-Hexaprenyl-6-methoxy-1,4-benzoquinone	546.82286	COC1=CC(=O)C=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O		chebi:35795		kegg	C05803;	;formula	C37H54O3
chebi:16380		chebi:9988	chebi:15309	chebi:27290		vindoline		methyl 4beta-acetyloxy-3beta-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate	[H][C@@]12N3CC[C@]11c4ccc(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC	CXBGOBGJHGGWIE-IYJDUVQVSA-N	456.53146	InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24-,25-/m0/s1	C25H32N2O6	Vindoline		chebi:38481	chebi:25248	chebi:47622	chebi:26878		cas	2182-14-1;	;kegg	C01626;	;knapsack	C00001784	C00024613;	;formula	C25H32N2O6
chebi:51940				coumarin 504		C18H19NO4	313.34780	CCOC(=O)c1cc2cc3CCCN4CCCc(c34)c2oc1=O	Coumarin 314	ethyl 11-oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylate	InChI=1S/C18H19NO4/c1-2-22-17(20)14-10-12-9-11-5-3-7-19-8-4-6-13(15(11)19)16(12)23-18(14)21/h9-10H,2-8H2,1H3	VMJKUPWQKZFFCX-UHFFFAOYSA-N		chebi:23990		cas	55804-66-5;	;beilstein	5123844;	;formula	C18H19NO4
chebi:73609				Met-Ala-Asp		L-methionyl-L-alanyl-L-aspartic acid	VHGIWFGJIHTASW-FXQIFTODSA-N	M-A-D	335.37700	CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(O)=O	InChI=1S/C12H21N3O6S/c1-6(14-11(19)7(13)3-4-22-2)10(18)15-8(12(20)21)5-9(16)17/h6-8H,3-5,13H2,1-2H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21)/t6-,7-,8-/m0/s1	C12H21N3O6S	L-Met-L-Ala-L-Asp	MAD		chebi:47923		formula	C12H21N3O6S
chebi:6781				mesoridazine besylate		(+-)-10-(2-(1-methyl-2-piperidyl)ethyl)-2-(methylsulfinyl)phenothiazine monobenzenesulfonate	Lidanil	Serentil	mesoridazine benzenesulfonate	Lidanar	10-(2-(1-methyl-2-piperidyl)ethyl)-2-(methylsulfinyl)phenothiazine monobenzenesulfonate	OS(=O)(=O)c1ccccc1.CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O	10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfinyl)-10H-phenothiazine benzenesulfonate	C27H32N2O4S3	CRJHBCPQHRVYBS-UHFFFAOYSA-N	NC 123	thioridazine-2-sulfoxide besylate	544.74900	InChI=1S/C21H26N2OS2.C6H6O3S/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23;7-10(8,9)6-4-2-1-3-5-6/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1-5H,(H,7,8,9)	mesoridazine monobenzenesulfonate				cas	32672-69-8;	;drugbank	DB00933;	;kegg	D00795;	;reaxys	4121451;	;formula	C27H32N2O4S3
chebi:25264				methyl-L-alanine				chebi:21752		formula	
chebi:70993				6-pentadecylbenzene-1,2,4-triol		336.50870	InChI=1S/C21H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-19(22)17-20(23)21(18)24/h16-17,22-24H,2-15H2,1H3	CCCCCCCCCCCCCCCc1cc(O)cc(O)c1O	C21H36O3	ZUFMUVHSZVGTJI-UHFFFAOYSA-N	6-pentadecylbenzene-1,2,4-triol				formula	C21H36O3
chebi:59845				3-hydroxy fatty acid		beta-OH fatty acids	3-hydroxy fatty acids	beta-hydroxy fatty acid	3-OH fatty acid	beta-OH fatty acid	C3H5O3R	beta-hydroxy fatty acids	OC([*])CC(O)=O	3-OH fatty acids	89.07000		chebi:24654	chebi:35969		pmid	3094448	7406063	17392575	1226425;	;formula	C3H5O3R
chebi:81900				bromuconazole		HJJVPARKXDDIQD-UHFFFAOYSA-N	2,5-anhydro-4-bromo-1,3,4-trideoxy-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)pentitol	N1(N=CN=C1)CC2(CC(CO2)Br)C=3C(=CC(=CC3)Cl)Cl	1-((4-Bromo-2-(2,4-dichlorophenyl)tetrahydro-2-furanyl)methyl)-1H-1,2,4-triazole	InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2	377.064	C13H12BrCl2N3O		chebi:23697		pesticides	bromuconazole;	;kegg	C18704;	;formula	C13H12BrCl2N3O;	;cas	116255-48-2;	;agr	IND43838427;	;patent	EP258161;	;pmid	22532344	19517438	17573638	23616354;	;reaxys	8393967
chebi:1439				3-(phosphoacetamido)-L-alanine		JSJJKZQTMZKNCS-VKHMYHEASA-N	242.124	InChI=1S/C5H11N2O7P/c6-3(5(9)10)1-7-4(8)2-14-15(11,12)13/h3H,1-2,6H2,(H,7,8)(H,9,10)(H2,11,12,13)/t3-/m0/s1	N[C@@H](CNC(=O)COP(O)(O)=O)C(O)=O	3-(Phosphoacetylamido)-L-alanine	C5H11N2O7P				kegg	C04111;	;formula	C5H11N2O7P
chebi:93195				3-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[(4-methoxyphenyl)methyl]-2-propenamide		InChI=1S/C23H27N3O2/c1-26(2)13-12-19-16-24-22-10-6-17(14-21(19)22)7-11-23(27)25-15-18-4-8-20(28-3)9-5-18/h4-11,14,16,24H,12-13,15H2,1-3H3,(H,25,27)	377.480	LBVZWEWTNUDWNS-UHFFFAOYSA-N	CN(C)CCC1=CNC2=C1C=C(C=C2)C=CC(=O)NCC3=CC=C(C=C3)OC	C23H27N3O2				lincs	LSM-3523;	;formula	C23H27N3O2
chebi:121872				4-tert-butyl-N-(4-methyl-3-nitrophenyl)benzamide		C18H20N2O3	CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)C(C)(C)C)[N+](=O)[O-]	312.364	InChI=1S/C18H20N2O3/c1-12-5-10-15(11-16(12)20(22)23)19-17(21)13-6-8-14(9-7-13)18(2,3)4/h5-11H,1-4H3,(H,19,21)	ZMBYWCPUULJLRQ-UHFFFAOYSA-N		chebi:22702		lincs	LSM-33315;	;formula	C18H20N2O3
chebi:70404				citrinalin B		C25H31N3O5	(5aR,7S,8aR,9aS)-7',7',8,8-tetramethyl-5a-nitro-2,3,5a,6,7',8,8',8a,9,9a-decahydro-1H,2'H,5H-spiro[cyclopenta[f]indolizine-7,3'-pyrano[2,3-g]indole]-2',9'(1'H)-dione	InChI=1S/C25H31N3O5/c1-22(2)11-16(29)19-17(33-22)8-7-15-20(19)26-21(30)25(15)12-24(28(31)32)13-27-9-5-6-14(27)10-18(24)23(25,3)4/h7-8,14,18H,5-6,9-13H2,1-4H3,(H,26,30)/t14-,18+,24-,25-/m0/s1	453.53070	CC1(C)[C@H]2C[C@@H]3CCCN3C[C@]2(C[C@]11C(=O)Nc2c1ccc1OC(C)(C)CC(=O)c21)[N+]([O-])=O	QVBARITWSQCBBV-QBDGMKJCSA-N		chebi:74222	chebi:3992	chebi:37407		reaxys	21127113;	;formula	C25H31N3O5;	;pmid	24828190	21053938
chebi:113478				(8R,9R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C23H41N5O3	InChI=1S/C23H41N5O3/c1-18-12-28(19(2)16-29)23(30)10-7-11-27-14-21(24-25-27)17-31-22(18)15-26(3)13-20-8-5-4-6-9-20/h14,18-20,22,29H,4-13,15-17H2,1-3H3/t18-,19-,22+/m1/s1	ZIMKOTFORJXDIC-KNKQGSTJSA-N	435.604	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3CCCCC3)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-24885;	;formula	C23H41N5O3
chebi:96537				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylmethanesulfonamide		C17H31N5O5S	InChI=1S/C17H31N5O5S/c1-13-9-21(14(2)11-23)17(24)6-5-7-22-15(8-18-19-22)12-27-16(13)10-20(3)28(4,25)26/h8,13-14,16,23H,5-7,9-12H2,1-4H3/t13-,14-,16+/m0/s1	417.525	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	KPZGSTQZFNZEDR-OFQRWUPVSA-N		chebi:24995		lincs	LSM-7916;	;formula	C17H31N5O5S
chebi:104028				1-[(2,5-dimethoxyphenyl)-[1-(2-oxolanylmethyl)-5-tetrazolyl]methyl]-4-(4-methoxyphenyl)piperazine		C26H34N6O4	InChI=1S/C26H34N6O4/c1-33-20-8-6-19(7-9-20)30-12-14-31(15-13-30)25(23-17-21(34-2)10-11-24(23)35-3)26-27-28-29-32(26)18-22-5-4-16-36-22/h6-11,17,22,25H,4-5,12-16,18H2,1-3H3	COC1=CC=C(C=C1)N2CCN(CC2)C(C3=C(C=CC(=C3)OC)OC)C4=NN=NN4CC5CCCO5	494.587	LDWGDKIDKBYSIM-UHFFFAOYSA-N				lincs	LSM-15386;	;formula	C26H34N6O4
chebi:105328				5-[(3,5-dimethyl-4-nitro-1-pyrazolyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-furancarboxamide		C19H20N4O5	YZMHCMFLUHZCAB-UHFFFAOYSA-N	InChI=1S/C19H20N4O5/c1-12-18(23(25)26)13(2)22(21-12)11-16-8-9-17(28-16)19(24)20-10-14-4-6-15(27-3)7-5-14/h4-9H,10-11H2,1-3H3,(H,20,24)	384.387	CC1=C(C(=NN1CC2=CC=C(O2)C(=O)NCC3=CC=C(C=C3)OC)C)[N+](=O)[O-]		chebi:51683		lincs	LSM-16691;	;formula	C19H20N4O5
chebi:98178				(5S,6S,9S)-14-(cyclobutanecarbonylamino)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		JIFPRSYXXRNMQX-IUKKYPGJSA-N	InChI=1S/C26H40N4O5/c1-6-12-27-26(33)30-14-17(2)23(34-5)15-29(4)25(32)21-11-10-20(13-22(21)35-16-18(30)3)28-24(31)19-8-7-9-19/h10-11,13,17-19,23H,6-9,12,14-16H2,1-5H3,(H,27,33)(H,28,31)/t17-,18-,23+/m0/s1	C26H40N4O5	CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCC3)OC[C@@H]1C)C)OC)C	488.621		chebi:24995		lincs	LSM-9557;	;formula	C26H40N4O5
chebi:128557				[(3aR,4S,9bR)-8-[2-(3-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone		404.478	C1CC(C1)C(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C#CC5=CC(=CC=C5)F)N[C@@H]3CO	KGLZMHKBWIWKBY-AGILITTLSA-N	C25H25FN2O2	InChI=1S/C25H25FN2O2/c26-19-6-1-3-16(13-19)7-8-17-9-10-22-21(14-17)24-20(23(15-29)27-22)11-12-28(24)25(30)18-4-2-5-18/h1,3,6,9-10,13-14,18,20,23-24,27,29H,2,4-5,11-12,15H2/t20-,23-,24-/m1/s1				lincs	LSM-40111;	;formula	C25H25FN2O2
chebi:268				(9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoate		(9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoate	CC\\C=C/C\\C=C/C\\C=C/[C@H](O)[C@H](O)CCCCCC(O)=O	VWKNCZXDXPBMJN-SEACIKGESA-N	(9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoic acid	InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h3-4,6-7,10,13,16-17,19-20H,2,5,8-9,11-12,14-15H2,1H3,(H,21,22)/b4-3-,7-6-,13-10-/t16-,17+/m0/s1	C18H30O4	310.429				kegg	C07357;	;formula	C18H30O4
chebi:60049				cobalt-sirohydrochlorin(8-)		C42H36CoN4O16	XZMXJYDTAININL-QIISWYHFSA-D	InChI=1S/C42H46N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-10/t23-,24-,41+,42+;/m1./s1	C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(=Cc5c(CCC([O-])=O)c(CC([O-])=O)c6C=C7[N+]8=C(C=C1N2[Co--]48n56)[C@@H](CCC([O-])=O)[C@]7(C)CC([O-])=O)C(CCC([O-])=O)=C3CC([O-])=O	cobalt-sirohydrochlorin	{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(10-)}cobalt(6-)	911.68560	cobalt-sirohydrochlorin hexaanion				formula	C42H36CoN4O16
chebi:128271				1-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		ZELRDESQNQXQCO-KYTVRQNUSA-N	InChI=1S/C28H40N4O5/c1-18(2)29-28(35)30-22-9-12-25-24(13-22)27(34)32(20(4)17-33)14-19(3)26(37-25)16-31(5)15-21-7-10-23(36-6)11-8-21/h7-13,18-20,26,33H,14-17H2,1-6H3,(H2,29,30,35)/t19-,20-,26+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)OC)[C@H](C)CO	C28H40N4O5	512.642				lincs	LSM-39826;	;formula	C28H40N4O5
chebi:105435				N-(4-tert-butyl-2-thiazolyl)-6-quinoxalinecarboxamide		312.391	InChI=1S/C16H16N4OS/c1-16(2,3)13-9-22-15(19-13)20-14(21)10-4-5-11-12(8-10)18-7-6-17-11/h4-9H,1-3H3,(H,19,20,21)	OIUCYBOEOOSATB-UHFFFAOYSA-N	C16H16N4OS	CC(C)(C)C1=CSC(=N1)NC(=O)C2=CC3=NC=CN=C3C=C2				lincs	LSM-16798;	;formula	C16H16N4OS
chebi:84883				ethyl (5Z,8Z,11Z,14Z,17Z)-icosapentaenoate		Ethyl eicosapentaenoate	C22H34O2	ethyl (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate	icosapent	E-EPA	Ethyl all-cis-5,8,11,14,17-icosapentaenoate	CCOC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	330.50420	Ethyl icosapentate	InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-	Ethyl (all cis)-5,8,11,14,17-icosapentaenoate	(5Z,8Z,11Z,14Z,17Z)-Eicosapetaenoic acid ethyl ester	ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate	AMR101	Icosapent ethyl	AMR 101	all-cis-ethyl 5,8,11,14,17-icosapentaenoate	SSQPWTVBQMWLSZ-AAQCHOMXSA-N	ethyl (5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoate	cis-Eicosapentaenoic acid ethyl ester	Epadel	(all-Z)-5,8,11,14,17-Eicosapentaenoic acid ethyl ester	Vascepa	Eicosapentaenoic acid ethyl ester	Timnodonic acid ethyl ester		chebi:13209		wikipedia	Ethyl_eicosapentaenoic_acid;	;hmdb	HMDB39530;	;formula	C22H34O2;	;cas	86227-47-6;	;pmid	24977343	23992935	24075771	23835245	24259598	23701295	25028554	22894624	24760401	24516343	25471740	25428605	24973042	25515964	23325450	23312052	22819432;	;reaxys	4811237
chebi:91993				6-(3,5-dimethyl-4-isoxazolyl)-N-[(1-methyl-2-piperidinyl)methyl]-4-quinazolinamine		C20H25N5O	VBBQLTUTNDYBQT-UHFFFAOYSA-N	CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N=CN=C3NCC4CCCCN4C	InChI=1S/C20H25N5O/c1-13-19(14(2)26-24-13)15-7-8-18-17(10-15)20(23-12-22-18)21-11-16-6-4-5-9-25(16)3/h7-8,10,12,16H,4-6,9,11H2,1-3H3,(H,21,22,23)	351.446				lincs	LSM-1962;	;formula	C20H25N5O
chebi:53663				guaiacylglycerol		1-(3-methoxy-4-hydroxyphenyl)-1,2,3-propanetriol	C10H14O5	InChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3	1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol	3-(4-hydroxy-3-methoxyphenyl)-1,2,3-propanetriol	1-(4-hydroxy-3-methoxyphenyl)-1,2,3-propanetriol	LSKFUSLVUZISST-UHFFFAOYSA-N	4-(1,2,3-trihydroxypropyl)-2-methoxyphenol	COc1cc(ccc1O)C(O)C(O)CO	alpha-Guaiacylglycerol	214.21520		chebi:33854	chebi:25235		cas	1208-42-0;	;beilstein	3094344;	;formula	C10H14O5
chebi:82244				Methazole		261.06200	InChI=1S/C9H6Cl2N2O3/c1-12-8(14)13(16-9(12)15)5-2-3-6(10)7(11)4-5/h2-4H,1H3	C9H6Cl2N2O3	Cn1c(=O)on(-c2ccc(Cl)c(Cl)c2)c1=O	LRUUNMYPIBZBQH-UHFFFAOYSA-N		chebi:23697		cas	20354-26-1;	;kegg	C19123;	;formula	C9H6Cl2N2O3
chebi:122136				N-cyclopentyl-2-benzo[e]benzofurancarboxamide		C1CCC(C1)NC(=O)C2=CC3=C(O2)C=CC4=CC=CC=C43	InChI=1S/C18H17NO2/c20-18(19-13-6-2-3-7-13)17-11-15-14-8-4-1-5-12(14)9-10-16(15)21-17/h1,4-5,8-11,13H,2-3,6-7H2,(H,19,20)	C18H17NO2	279.334	VPROQYQBNVRYST-UHFFFAOYSA-N				lincs	LSM-33579;	;formula	C18H17NO2
chebi:23503				4-amino-1,2-oxazolidin-3-one		C3H6N2O2	DYDCUQKUCUHJBH-UHFFFAOYSA-N	4-amino-1,2-oxazolidin-3-one	102.09190	NC1CONC1=O	cycloserine	InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)		chebi:75606		cas	68-39-3;	;kegg	C06682;	;formula	C3H6N2O2
chebi:98012				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide		C28H34N2O7	FSAONXZLMNAVLZ-RYFPDZNGSA-N	COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	510.580	InChI=1S/C28H34N2O7/c1-34-23-5-3-2-4-18(23)15-29-26(32)14-20-13-22-21-12-19(30-28(33)17-8-10-35-11-9-17)6-7-24(21)37-27(22)25(16-31)36-20/h2-7,12,17,20,22,25,27,31H,8-11,13-16H2,1H3,(H,29,32)(H,30,33)/t20-,22-,25+,27+/m1/s1				lincs	LSM-9391;	;formula	C28H34N2O7
chebi:115268				1-[(5R,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C28H38N4O4	494.627	InChI=1S/C28H38N4O4/c1-19-15-32(16-21-10-11-21)20(2)18-36-25-14-23(30-28(34)29-22-8-6-5-7-9-22)12-13-24(25)27(33)31(3)17-26(19)35-4/h5-9,12-14,19-21,26H,10-11,15-18H2,1-4H3,(H2,29,30,34)/t19-,20+,26+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	LRUQUVHRPDASPT-GOHWNWGWSA-N		chebi:24995		lincs	LSM-26725;	;formula	C28H38N4O4
chebi:62948				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-Glcp		2'-O-alpha-L-fucopyranosyllactose	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	C18H32O15	Fuca1-2Galb1-4Glcb	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-Glc	InChI=1S/C18H32O15/c1-4-7(21)9(23)13(27)17(29-4)33-15-10(24)8(22)5(2-19)31-18(15)32-14-6(3-20)30-16(28)12(26)11(14)25/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9+,10-,11+,12+,13-,14+,15+,16+,17-,18-/m0/s1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alphaFuc(1-2)betaGal(1-4)betaGlc	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-beta-D-glucose	H type 6	488.43770	SNFSYLYCDAVZGP-OHWKOEMOSA-N				pmid	8737251	1609521	19443021	25568069;	;formula	C18H32O15;	;reaxys	5778881
chebi:127639				(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[2-(3-pyridinyl)ethynyl]phenyl]-2-azetidinecarbonitrile		C1=CC(=CN=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3C#N)CO	InChI=1S/C18H15N3O/c19-10-16-18(17(12-22)21-16)15-7-5-13(6-8-15)3-4-14-2-1-9-20-11-14/h1-2,5-9,11,16-18,21-22H,12H2/t16-,17-,18+/m1/s1	C18H15N3O	CEWNZZGSWRHALT-KURKYZTESA-N	289.332				lincs	LSM-39196;	;formula	C18H15N3O
chebi:6835				methomyl		1-(Methylthio)ethylideneamino methylcarbamate	Methomyl	InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)	S-Methyl N-(methylcarbamoyloxy)thioacetimidate	methyl N-(methylcarbamoyloxy)ethanimidothioate	1-(Methylthio)acetaldehyde O-methylcarbamoyloxime	C5H10N2O2S	Lannate	Methomyl lannate	CNC(=O)ON=C(C)SC	N-(((methylamino)carbonyl)oxy)ethanimidothioic acid methyl ester	162.21118	UHXUZOCRWCRNSJ-UHFFFAOYSA-N		chebi:23003	chebi:22327		wikipedia	Methomyl;	;cas	16752-77-5;	;lincs	LSM-24991;	;kegg	C11196;	;hmdb	HMDB31804;	;formula	C5H10N2O2S;	;pesticides	methomyl;	;beilstein	2042050;	;pmid	11327381	11758270;	;reaxys	2042050
chebi:6847				Methyclothiazide		C9H11Cl2N3O4S2	CN1C(CCl)Nc2cc(Cl)c(cc2S1(=O)=O)S(N)(=O)=O	Methyclothiazide	InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)	360.240	CESYKOGBSMNBPD-UHFFFAOYSA-N				cas	135-07-9;	;kegg	C07765	D00656;	;formula	C9H11Cl2N3O4S2
chebi:86418				1-hexadecanoyl-2-[(5Z,9Z)-hexacosadienoyl]-sn-glycero-3-phosphocholine		ITFWNTFYLTWDNT-DDPSORSSSA-N	870.27290	(2R)-2-{[(5Z,9Z)-hexacosa-5,9-dienoyl]oxy}-3-(hexadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCCCCCCCCCCC\\C=C/CC\\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	C50H96NO8P	PC(16:0/26:2(5Z,9Z))	InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h28-29,35,37,48H,6-27,30-34,36,38-47H2,1-5H3/b29-28-,37-35-/t48-/m1/s1		chebi:66969		formula	C50H96NO8P;	;lipid_maps_instance	LMGP01010665
chebi:78057				hexacosahexaenoate		C26H39O2	[O-]C([*])=O	383.5867		chebi:76567	chebi:58950		formula	C26H39O2
chebi:22897				bis-L-cysteinyl bis-L-histidino diiron disulfide		bis-L-cysteinyl bis-L-histidino diiron disulfide	Rieske iron-sulfur cofactor	di-mu-sulfido(di-S-cysteinyliron)(di-N3'-histidinoiron)		chebi:49601		
chebi:27469		chebi:1180	chebi:19669		2-dehydro-D-gluconic acid		2-Keto-D-gluconic acid	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m1/s1	2-ketogluconic acid	194.13940	C6H10O7	VBUYCZFBVCCYFD-JJYYJPOSSA-N	D-arabino-hex-2-ulosonic acid	2-Dehydro-D-gluconic acid	2-Dehydro-D-gluconate	OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C(O)=O	2-Oxogluconic acid		chebi:66938		cas	669-90-9;	;kegg	C06473;	;pmid	1106345	24572278	14325279;	;formula	C6H10O7;	;reaxys	1726797
chebi:4717		chebi:252751		droperidol		RMEDXOLNCUSCGS-UHFFFAOYSA-N	Fc1ccc(cc1)C(=O)CCCN1CCC(=CC1)n1c2ccccc2[nH]c1=O	1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydropyridin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one	1-(1-(3-(p-fluorobenzoyl)propyl)-1,2,3,6-tetrahydro-4-pyridyl)-2-benzimidazolinone	379.42740	C22H22FN3O2	droperidolum	1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydro-4-pyridinyl}-2,3-dihydro-1H-benzo[d]imidazol-2-one	droperidol	1-{1-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-1,2,3,6-tetrahydro-pyridin-4-yl}-1,3-dihydro-benzoimidazol-2-one	1-(1-(4-(p-fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydro-4-pyridyl)-2-benzimidazolinone	InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)		chebi:76224		wikipedia	Droperidol;	;beilstein	579168;	;lincs	LSM-4193;	;kegg	D00308;	;formula	C22H22FN3O2	379.42740;	;drugbank	DB00450;	;cas	548-73-2;	;patent	US3161645
chebi:65740				7'-O-demethylisocephaeline		452.58570	(1'beta)-10,11-dimethoxyemetan-6',7'-diol	[H][C@]1(C[C@]2([H])NCCc3cc(O)c(O)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC	C27H36N2O4	HGQNZTBYUKKJLH-CQOCVSQPSA-N	InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)27(33-3)14-21(18)23(29)10-19(16)9-22-20-13-25(31)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3/t16-,19-,22-,23-/m0/s1		chebi:35618		chemspider	9060170;	;pmid	12880315;	;formula	C27H36N2O4;	;reaxys	9674985
chebi:108101				N'-[4-(1-adamantyl)-2-thiazolyl]-N-[(4-fluorophenyl)methyl]oxamide		C22H24FN3O2S	C1C2CC3(CC1CC(C3)C2)C4=CSC(=N4)NC(=O)C(=O)NCC5=CC=C(C=C5)F	413.510	CZUYDJDOHDASDE-UHFFFAOYSA-N	InChI=1S/C22H24FN3O2S/c23-17-3-1-13(2-4-17)11-24-19(27)20(28)26-21-25-18(12-29-21)22-8-14-5-15(9-22)7-16(6-14)10-22/h1-4,12,14-16H,5-11H2,(H,24,27)(H,25,26,28)		chebi:22475		lincs	LSM-19478;	;formula	C22H24FN3O2S
chebi:78718				UDP-alpha-D-glucosamine(1-)		[NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O	564.30960	CYKLRRKFBPBYEI-NQQHDEILSA-M	InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-1/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1	UDP-alpha-D-glucosamine	C15H24N3O16P2				formula	C15H24N3O16P2
chebi:98816				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-methoxybenzenesulfonamide		COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)N5CCCCC5	InChI=1S/C26H32N2O7S/c1-33-18-6-5-7-20(13-18)36(31,32)27-17-8-9-23-21(12-17)22-14-19(34-24(16-29)26(22)35-23)15-25(30)28-10-3-2-4-11-28/h5-9,12-13,19,22,24,26-27,29H,2-4,10-11,14-16H2,1H3/t19-,22-,24-,26+/m1/s1	RXCSFWYPJHKPEM-DBSKKGOSSA-N	516.609	C26H32N2O7S		chebi:35358		lincs	LSM-10195;	;formula	C26H32N2O7S
chebi:108888				1-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		InChI=1S/C27H39N5O5/c1-16-12-32(17(2)15-33)25(34)11-21-10-22(28-27(35)29-26-18(3)30-37-19(26)4)8-9-23(21)36-24(16)14-31(5)13-20-6-7-20/h8-10,16-17,20,24,33H,6-7,11-15H2,1-5H3,(H2,28,29,35)/t16-,17+,24+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO	C27H39N5O5	RRKRQZMEMKUNGW-OBWXTZQISA-N	513.630		chebi:35618		lincs	LSM-20287;	;formula	C27H39N5O5
chebi:124704				N-[[(2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methyl-2-thiophenesulfonamide		C23H33N3O5S2	InChI=1S/C23H33N3O5S2/c1-16-13-26(17(2)15-27)22(28)12-18-11-19(24(3)4)8-9-20(18)31-21(16)14-25(5)33(29,30)23-7-6-10-32-23/h6-11,16-17,21,27H,12-15H2,1-5H3/t16-,17-,21+/m0/s1	AXGDQZYYEHOPOR-XGHQBKJUSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CS3)[C@@H](C)CO	495.658		chebi:23665		lincs	LSM-36146;	;formula	C23H33N3O5S2
chebi:18003		chebi:19973	chebi:11762	chebi:1465		2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid		[H]C(=O)\\C=C\\C(C(O)=O)=C(\\O)C(O)=O	QTJJMXJJLLAWNP-OMUGJNSGSA-N	186.11894	3-Carboxy-2-hydroxymuconate semialdehyde	InChI=1S/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/b2-1+,5-4-	2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid	C7H6O6		chebi:23022		kegg	C04480;	;formula	C7H6O6
chebi:112358				3,4,5-trimethoxy-N-[[2-(4-morpholinyl)anilino]-sulfanylidenemethyl]benzamide		431.507	C21H25N3O5S	InChI=1S/C21H25N3O5S/c1-26-17-12-14(13-18(27-2)19(17)28-3)20(25)23-21(30)22-15-6-4-5-7-16(15)24-8-10-29-11-9-24/h4-7,12-13H,8-11H2,1-3H3,(H2,22,23,25,30)	OYOIKXDDLOHQJX-UHFFFAOYSA-N	COC1=CC(=CC(=C1OC)OC)C(=O)NC(=S)NC2=CC=CC=C2N3CCOCC3				lincs	LSM-23770;	;formula	C21H25N3O5S
chebi:73251				gibberellin A4(1-)		2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate	C19H23O5	GA4(1-)	[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C([O-])=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31OC2=O	gibberellin A4	(1S,2S,4aR,4bR,7R,9aR,10S,10aR)-2-hydroxy-1-methyl-8-methylidene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylate	InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1	331.38290	RSQSQJNRHICNNH-NFMPGMCNSA-M	(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylate		chebi:59139		metacyc	CPD1F-137;	;formula	C19H23O5;	;pmid	17220201
chebi:120709				3-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione		InChI=1S/C13H14N4S/c1-7-8(2)14-11-5-4-9(6-10(7)11)12-15-16-13(18)17(12)3/h4-6,14H,1-3H3,(H,16,18)	258.344	WMEAOFQKCCTHIO-UHFFFAOYSA-N	CC1=C(NC2=C1C=C(C=C2)C3=NNC(=S)N3C)C	C13H14N4S				lincs	LSM-32151;	;formula	C13H14N4S
chebi:91210				WLL-vs		C(\\[C@H](CC(C)C)NC([C@H](CC(C)C)NC([C@H](CC=1C2=CC=CC=C2NC1)NC(=O)CN3CCOCC3)=O)=O)=C/S(C)(=O)=O	617.802	DKBAFRHAWTVKAD-ODGLJRBPSA-N	N-(morpholin-4-ylacetyl)-L-tryptophyl-N-[(1E,3S)-5-methyl-1-(methylsulfonyl)hex-1-en-3-yl]-L-leucinamide	InChI=1S/C31H47N5O6S/c1-21(2)16-24(10-15-43(5,40)41)33-30(38)27(17-22(3)4)35-31(39)28(34-29(37)20-36-11-13-42-14-12-36)18-23-19-32-26-9-7-6-8-25(23)26/h6-10,15,19,21-22,24,27-28,32H,11-14,16-18,20H2,1-5H3,(H,33,38)(H,34,37)(H,35,39)/b15-10+/t24-,27+,28+/m1/s1	C31H47N5O6S		chebi:46761		pmid	26863983;	;formula	C31H47N5O6S
chebi:109216				1-(2-tert-butylphenyl)-3-cyclohexylthiourea		C17H26N2S	InChI=1S/C17H26N2S/c1-17(2,3)14-11-7-8-12-15(14)19-16(20)18-13-9-5-4-6-10-13/h7-8,11-13H,4-6,9-10H2,1-3H3,(H2,18,19,20)	CC(C)(C)C1=CC=CC=C1NC(=S)NC2CCCCC2	YGRYFCZQGYTLSY-UHFFFAOYSA-N	290.468				lincs	LSM-20613;	;formula	C17H26N2S
chebi:117266				4-bromo-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-hydroxyethyl)benzamide		InChI=1S/C21H21BrN2O4/c1-2-28-18-7-8-19-15(12-18)11-16(20(26)23-19)13-24(9-10-25)21(27)14-3-5-17(22)6-4-14/h3-8,11-12,25H,2,9-10,13H2,1H3,(H,23,26)	445.307	C21H21BrN2O4	CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCO)C(=O)C3=CC=C(C=C3)Br	DYYYWXDVHHFXJA-UHFFFAOYSA-N				lincs	LSM-28715;	;formula	C21H21BrN2O4
chebi:79318				glucobrassicanapin		387.429	4-Pentenyl glucosinolate	InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/CCCC=C	XMJFVIGTHMOGNZ-AHMUMSBHSA-N	1-S-[(1Z)-N-(sulfooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose	C12H21NO9S2		chebi:79315		kegg	C08403;	;hmdb	HMDB38417;	;formula	C12H21NO9S2;	;cas	19041-10-2;	;pmid	24678843	23881053	24868877;	;knapsack	C00001463;	;reaxys	1440916
chebi:76266				N(2)-benzoyl-N,N-dipropyl-alpha-glutamine		DGMKFQYCZXERLX-UHFFFAOYSA-N	4-benzamido-N,N-dipropylglutaramic acid	InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)	CCCN(CCC)C(=O)C(CCC(O)=O)NC(=O)c1ccccc1	334.41000	C18H26N2O4		chebi:22702	chebi:35735		cas	6620-60-6;	;reaxys	4151696;	;formula	C18H26N2O4
chebi:87261				O-[N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-galactosaminyl]-L-threonine		beta-D-GlcNAc-(1->3)-alpha-D-GalNAc-L-Thr	C20H35N3O13	525.50420	InChI=1S/C20H35N3O13/c1-6(11(21)18(31)32)33-20-13(23-8(3)27)17(15(29)10(5-25)35-20)36-19-12(22-7(2)26)16(30)14(28)9(4-24)34-19/h6,9-17,19-20,24-25,28-30H,4-5,21H2,1-3H3,(H,22,26)(H,23,27)(H,31,32)/t6-,9-,10-,11+,12-,13-,14-,15+,16-,17-,19+,20+/m1/s1	BMSPZGKRTLZXAV-NOKREWQBSA-N	C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)[C@H](N)C(O)=O		chebi:21958		formula	C20H35N3O13
chebi:28750		chebi:789	chebi:19172		17alpha-hydroxypregnenolone		17-hydroxypregnenolone	5-pregnen-3beta,17alpha-diol-20-one	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C21H32O3	InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1	332.47700	17alpha-hydroxypregnenolone	(3beta)-3,17-dihydroxypregn-5-en-20-one	17alpha-Hydroxypregnenolone	JERGUCIJOXJXHF-TVWVXWENSA-N	3beta,17-dihydroxypregn-5-en-20-one		chebi:36730	chebi:36836		wikipedia	17-Hydroxypregnenolone;	;cas	387-79-1;	;kegg	C05138;	;hmdb	HMDB00363;	;formula	C21H32O3;	;lipid_maps_instance	LMST02030089;	;beilstein	2337329;	;reaxys	2337329;	;metacyc	CPD66-23;	;pmid	12213889	20963882	21787799	23647561
chebi:85357				3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid		C9H10O4	MPMDLNLJFJLITQ-RBSILHGTSA-N	InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,5,7,10H,2,4H2,(H,12,13)/b6-5-/t7-/m0/s1	O[C@@H]1CC\\C(=C/C(=O)C(O)=O)C=C1	182.17330	3-[(1E,4R)-4-hydroxycyclohex-2-en-1-ylidene]-2-oxopropanoic acid		chebi:64942		metacyc	CPD-17511;	;pmid	23317005;	;formula	C9H10O4;	;reaxys	22690131
chebi:15335		chebi:20520	chebi:11915	chebi:2371		5,7-dihydroxy-4'-methoxyflavone		5,7-dihydroxy-4'-methoxyflavone	C16H12O5	InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3	Acacetin	284.26350	Linarigenin	4'-Methoxy-5,7-dihydroxyflavone	5,7-Dihydroxy-2-(4-methoxyphenyl)-4-benzopyrone	5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one	COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1	5,7-Dihydroxy-4'-methoxyflavone	DANYIYRPLHHOCZ-UHFFFAOYSA-N		chebi:25401		wikipedia	Acacetin;	;lincs	LSM-6662;	;kegg	C01470;	;formula	C16H12O5;	;lipid_maps_instance	LMPK12110468;	;cas	480-44-4;	;metacyc	CPD-1095;	;pmid	22360797	21993665	23325489	19693651;	;knapsack	C00003820;	;reaxys	277879
chebi:115429				3-fluoro-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		DKOCUBLREHHOPE-VVBPWWLESA-N	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-11-19(27-23(29)17-6-5-7-18(25)10-17)8-9-20(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16+,22+/m1/s1	C24H30FN3O4	443.512		chebi:24995		lincs	LSM-26886;	;formula	C24H30FN3O4
chebi:97533				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propanoyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		OTFQVXLKCTXKNS-AXHZCLLHSA-N	CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C	C27H35N3O5	InChI=1S/C27H35N3O5/c1-6-25(31)30-15-18(2)24(34-5)16-29(4)27(33)22-13-12-21(14-23(22)35-17-19(30)3)28-26(32)20-10-8-7-9-11-20/h7-14,18-19,24H,6,15-17H2,1-5H3,(H,28,32)/t18-,19-,24+/m0/s1	481.585		chebi:24995		lincs	LSM-8912;	;formula	C27H35N3O5
chebi:60702				(2,2,2-trifluoroethoxy)acetic acid		ICSOIMDWVVEKBW-UHFFFAOYSA-N	(2,2,2-trifluoroethoxy)acetic acid	C4H5F3O3	158.07590	InChI=1S/C4H5F3O3/c5-4(6,7)2-10-1-3(8)9/h1-2H2,(H,8,9)	(2,2,2-Trifluorethoxy)essigsaeure	OC(=O)COCC(F)(F)F	(2,2,2-trifluoroethoxy)ethanoic acid				patent	GB873244;	;reaxys	1858842;	;formula	C4H5F3O3
chebi:108952				5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-1H-imidazole-2-thione		InChI=1S/C19H20N2O3S/c1-4-24-15-8-6-14(7-9-15)21-12-16(20-19(21)25)13-5-10-17(22-2)18(11-13)23-3/h5-12H,4H2,1-3H3,(H,20,25)	C19H20N2O3S	KNTRTQJGFCKVTM-UHFFFAOYSA-N	356.441	CCOC1=CC=C(C=C1)N2C=C(NC2=S)C3=CC(=C(C=C3)OC)OC				lincs	LSM-20350;	;formula	C19H20N2O3S
chebi:34166				16-Ketoestrone		16-Ketoestrone	3-Hydroxy-1,3,5(10)-estratriene-16,17-dione	InChI=1S/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,19H,2,4,6-7,9H2,1H3/t13-,14-,15+,18+/m1/s1	284.350	ANPHVANSJXDRTP-BSXFFOKHSA-N	C18H20O3	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(=O)C2=O				cas	1228-73-5;	;kegg	C14441;	;formula	C18H20O3
chebi:30033		chebi:2974	chebi:22685		bacteriochlorophyll a		[methyl (3S,4S,13R,14R,21R)-9-acetyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-13,14-dihydrophorbine-21-carboxylatato(2-)-kappa4N(23),N(24),N(25),N(26)]magnesium	C55H74MgN4O6	Bacterio-chlorophyll a	InChI=1S/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1	BACTERIOCHLOROPHYLL A	DSJXIQQMORJERS-AGGZHOMASA-M	bacteriochlorophyll a	911.50400	CC[C@@H]1[C@@H](C)C2=Cc3c(C(C)=O)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31		chebi:25248		cas	17499-98-8;	;pdbechem	BCL;	;kegg	C11242;	;come	MOL000001;	;formula	C55H74MgN4O6;	;beilstein	6048929	1208938;	;drugbank	DB01853;	;gmelin	1489014
chebi:88745				PC(22:1(13Z)/14:0)		Phosphatidylcholine(36:1)	C44H86NO8P	GPCho(22:1w9/14:0)	Phosphatidylcholine(22:1/14:0)	788.131	Lecithin	RSKUBXWDAIDNLE-HSEDGGQWSA-N	GPCho(22:1n9/14:0)	PC aa C36:1	PC(36:1)	InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h19-20,42H,6-18,21-41H2,1-5H3/b20-19-/t42-/m1/s1	PC(22:1w9/14:0)	1-Erucoyl-2-myristoyl-sn-glycero-3-phosphocholine	PC(22:1n9/14:0)	C([C@@](COC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(22:1n9/14:0)	Phosphatidylcholine(22:1w9/14:0)	GPCho(36:1)	GPCho(22:1/14:0)	(2-{[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	PC(22:1/14:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08558;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H86NO8P;	;pmid	24023812
chebi:59803				N-[2-hydroxy-2-(indol-3-yl)-2-(methylthio)ethyl]indole-3-carboxamide		C20H19N3O2S	365.44900	InChI=1S/C20H19N3O2S/c1-26-20(25,16-11-22-18-9-5-3-7-14(16)18)12-23-19(24)15-10-21-17-8-4-2-6-13(15)17/h2-11,21-22,25H,12H2,1H3,(H,23,24)	N-[2-hydroxy-2-(1H-indol-3-yl)-2-(methylsulfanyl)ethyl]-1H-indole-3-carboxamide	PJYCVBMPEOJLKW-UHFFFAOYSA-N	N-(2-(hydroxy(3-indolyl)methylthio)ethyl)indole-3-carboxamide	CSC(O)(CNC(=O)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12	(Indolyl-3') carbothioamido-1 (indolyl-3')-methylolthio-2 ethane		chebi:29347		cas	55142-77-3;	;formula	C20H19N3O2S
chebi:19390				2,6-dibromohydroquinone		C6H4Br2O2	InChI=1S/C6H4Br2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H	Oc1cc(Br)c(O)c(Br)c1	IELUPRVYGHTVHQ-UHFFFAOYSA-N	267.90276	2,6-dibromobenzene-1,4-diol				cas	3333-25-3;	;um-bbd_compid	c0479;	;kegg	C16248;	;formula	C6H4Br2O2
chebi:72409				lysophosphatidylserine 18:1(1-)		lysophosphatidylserine(18:1)	522.5917	Lyso-PS(18:1)	LPS(18:1)	LPS 18:1	C24H45NO9P	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68497		formula	C24H45NO9P
chebi:109375				2-[[6-(4-morpholinyl)-4-oxo-3-(2-phenylethyl)-2-quinazolinyl]thio]-N-(2-oxolanylmethyl)acetamide		508.634	C1CC(OC1)CNC(=O)CSC2=NC3=C(C=C(C=C3)N4CCOCC4)C(=O)N2CCC5=CC=CC=C5	C27H32N4O4S	InChI=1S/C27H32N4O4S/c32-25(28-18-22-7-4-14-35-22)19-36-27-29-24-9-8-21(30-12-15-34-16-13-30)17-23(24)26(33)31(27)11-10-20-5-2-1-3-6-20/h1-3,5-6,8-9,17,22H,4,7,10-16,18-19H2,(H,28,32)	GJKRCJKXXVVAMV-UHFFFAOYSA-N				lincs	LSM-20773;	;formula	C27H32N4O4S
chebi:5461				Glycinoeclepin A		C25H36O6	C[C@H](CC(O)=O)[C@]1(C)CC=C2C(C(O)=O)=C(C[C@]34CC[C@H](O3)C(C)(C)C4)C[C@@H](O)[C@@]12C	InChI=1S/C25H36O6/c1-14(10-19(27)28)23(4)8-6-16-20(21(29)30)15(11-17(26)24(16,23)5)12-25-9-7-18(31-25)22(2,3)13-25/h6,14,17-18,26H,7-13H2,1-5H3,(H,27,28)(H,29,30)/t14-,17-,18+,23+,24+,25+/m1/s1	432.551	Glycinoeclepin A	JVZMODMXLQSGPI-MKBZWPJDSA-N		chebi:35692		cas	83216-10-8;	;kegg	C08765;	;knapsack	C00003713;	;formula	C25H36O6
chebi:124688				2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxy-1-oxoethyl)amino]-2-oxanyl]-N-[(2-methoxyphenyl)methyl]acetamide		PZSXLCWRMIJETI-BFYDXBDKSA-N	380.436	COCC(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CC(=O)NCC2=CC=CC=C2OC	InChI=1S/C19H28N2O6/c1-25-12-19(24)21-15-8-7-14(27-17(15)11-22)9-18(23)20-10-13-5-3-4-6-16(13)26-2/h3-6,14-15,17,22H,7-12H2,1-2H3,(H,20,23)(H,21,24)/t14-,15-,17-/m1/s1	C19H28N2O6				lincs	LSM-36130;	;formula	C19H28N2O6
chebi:110174				[5-(6-aminopurin-9-yl)-2-oxolanyl]methanol		InChI=1S/C10H13N5O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h4-7,16H,1-3H2,(H2,11,12,13)	C1CC(OC1CO)N2C=NC3=C2N=CN=C3N	235.243	C10H13N5O2	WVXRAFOPTSTNLL-UHFFFAOYSA-N		chebi:48442		lincs	LSM-21610;	;formula	C10H13N5O2
chebi:83970				cardiac glycoside		cardiac glycosides		chebi:26766		wikipedia	Cardiac_glycoside;	;formula	
chebi:77987				aklanonate(2-)		InChI=1S/C21H16O8/c1-2-10(22)8-14(24)16-9(7-15(25)26)6-12-18(20(16)28)21(29)17-11(19(12)27)4-3-5-13(17)23/h3-6,23,28H,2,7-8H2,1H3,(H,25,26)/p-2	CCC(=O)CC(=O)c1c(O)c2C(=O)c3c([O-])cccc3C(=O)c2cc1CC([O-])=O	[4-hydroxy-5-oxido-9,10-dioxo-3-(3-oxopentanoyl)-9,10-dihydroanthracen-2-yl]acetate	394.33220	C21H14O8	aklanonate	OSKHFTHBEFJNCM-UHFFFAOYSA-L		chebi:35902		pmid	9098068	3862658	3464736;	;formula	C21H14O8
chebi:108282				4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoic acid 8-quinolinyl ester		InChI=1S/C25H22N2O4/c1-15-7-12-19-20(14-15)24(29)27(23(19)28)18-10-8-17(9-11-18)25(30)31-21-6-2-4-16-5-3-13-26-22(16)21/h2-6,8-11,13,15,19-20H,7,12,14H2,1H3	CC1CCC2C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)OC4=CC=CC5=C4N=CC=C5	FRIOBXUBAMOZEG-UHFFFAOYSA-N	414.454	C25H22N2O4		chebi:48470		lincs	LSM-19659;	;formula	C25H22N2O4
chebi:128609				[(8R,9S,10R)-6-(4-fluorophenyl)sulfonyl-9-[4-(5-pyrimidinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C25H27FN4O3S	482.572	C1CCN2[C@@H](CN(C1)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CN=CN=C5	RKMNLHXHBJLNPW-SDHOMARFSA-N	InChI=1S/C25H27FN4O3S/c26-21-7-9-22(10-8-21)34(32,33)29-11-1-2-12-30-23(15-29)25(24(30)16-31)19-5-3-18(4-6-19)20-13-27-17-28-14-20/h3-10,13-14,17,23-25,31H,1-2,11-12,15-16H2/t23-,24-,25-/m0/s1				lincs	LSM-40163;	;formula	C25H27FN4O3S
chebi:74555				TuMP		InChI=1S/C11H15N4O7P/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(17)7(16)6(22-11)3-21-23(18,19)20/h1-2,4,6-8,11,16-17H,3H2,(H2,12,13,14)(H2,18,19,20)/t6-,7-,8-,11-/m1/s1	tubercidin monophosphate	C11H15N4O7P	346.23320	OBKZXEICLJXEAO-KCGFPETGSA-N	7-(5-O-phosphono-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine	Nc1ncnc2n(ccc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	tubercidin 5'-monophosphate		chebi:37010		cas	16719-46-3;	;reaxys	1039016;	;formula	C11H15N4O7P;	;pmid	3028802
chebi:97642				N-[(2R,4aR,12aS)-2-[2-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide		InChI=1S/C34H36F2N4O5/c1-39-29-11-9-25(17-32(41)37-24-13-14-40(19-24)18-21-5-3-2-4-6-21)45-31(29)20-44-30-12-8-23(16-26(30)34(39)43)38-33(42)22-7-10-27(35)28(36)15-22/h2-8,10,12,15-16,24-25,29,31H,9,11,13-14,17-20H2,1H3,(H,37,41)(H,38,42)/t24-,25+,29+,31+/m0/s1	UWMJOJNRDSZDAZ-HIVSAEHPSA-N	C34H36F2N4O5	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6	618.672				lincs	LSM-9021;	;formula	C34H36F2N4O5
chebi:109877				LSM-21305		RIYOKFYBASFFQM-NXMSCROESA-N	InChI=1S/C26H33N3O5/c1-5-6-19-9-21-25(27-11-19)34-24(17(2)12-29(26(21)31)18(3)15-30)14-28(4)13-20-7-8-22-23(10-20)33-16-32-22/h5-11,17-18,24,30H,12-16H2,1-4H3/t17-,18+,24-/m1/s1	467.558	C26H33N3O5	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)CC3=CC4=C(C=C3)OCO4)C)[C@@H](C)CO				lincs	LSM-21305;	;formula	C26H33N3O5
chebi:112963				3-chloro-N-[(2S,3R)-4-[(4-fluorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide		C22H30ClFN2O6S2	InChI=1S/C22H30ClFN2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-7-5-6-18(23)12-21)22(32-4)14-25(3)33(28,29)20-10-8-19(24)9-11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17-,22-/m0/s1	537.068	KNLROJRONDBMAV-HOIFWPIMSA-N	C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC		chebi:35358		lincs	LSM-24373;	;formula	C22H30ClFN2O6S2
chebi:122000				N'-(3,4-dihydro-2H-pyrrol-5-yl)-2-(2-naphthalenylamino)acetohydrazide		282.341	InChI=1S/C16H18N4O/c21-16(20-19-15-6-3-9-17-15)11-18-14-8-7-12-4-1-2-5-13(12)10-14/h1-2,4-5,7-8,10,18H,3,6,9,11H2,(H,17,19)(H,20,21)	C16H18N4O	APJLVPXFLCTIJX-UHFFFAOYSA-N	C1CC(=NC1)NNC(=O)CNC2=CC3=CC=CC=C3C=C2				lincs	LSM-33443;	;formula	C16H18N4O
chebi:76318				22-oxodocosanoic acid		InChI=1S/C22H42O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h21H,1-20H2,(H,24,25)	22-oxobehenic acid	omega-oxodocosanoic acid	OC(=O)CCCCCCCCCCCCCCCCCCCCC=O	22-ketobehenic acid	omega-ketodocosanoic acid	omega-oxobehenic acid	PYBWSGBQPKXKOQ-UHFFFAOYSA-N	22-oxodocosanoic acid	22-ketodocosanoic acid	C22H42O3	omega-ketobehenic acid	354.56710		chebi:15904	chebi:26643	chebi:76328		kegg	C19624;	;metacyc	CPD-13098;	;formula	C22H42O3
chebi:126287				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C34H43N5O6/c1-23-20-39(24(2)22-40)34(43)29-19-28(37-32(41)26-10-14-35-15-11-26)8-9-30(29)45-25(3)7-5-6-18-44-31(23)21-38(4)33(42)27-12-16-36-17-13-27/h8-17,19,23-25,31,40H,5-7,18,20-22H2,1-4H3,(H,37,41)/t23-,24+,25-,31-/m0/s1	C34H43N5O6	617.736	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	INBITKGVNBCCNN-PBANKSGMSA-N		chebi:24995		lincs	LSM-37853;	;formula	C34H43N5O6
chebi:50717		chebi:34094	chebi:19066		1-methylnaphthalene		alpha-methylnaphthalene	QPUYECUOLPXSFR-UHFFFAOYSA-N	1-Methylnaphthalene	InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3	C11H10	Cc1cccc2ccccc12	142.19710	alpha-Methylnaphthalene		chebi:50715		wikipedia	1-Methylnaphthalene;	;beilstein	506793;	;kegg	C14082;	;hmdb	HMDB32860;	;formula	C11H10;	;um-bbd_compid	c0713;	;cas	90-12-0;	;pmid	22367023	19823936	22863852	24011230;	;reaxys	506793
chebi:6052				isorhamnetin		3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-benzopyran-4-one	C16H12O7	Isorhamnetol	Quercetin 3'-methyl ether	IZQSVPBOUDKVDZ-UHFFFAOYSA-N	InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3	3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one	Isorhamnetin	3-Methylquercetin	316.26230	COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O	3,5,7,4'-tetrahydroxy-3'-methoxyflavone		chebi:25401	chebi:52267		wikipedia	Isorhamnetin;	;kegg	C10084;	;hmdb	HMDB02655;	;formula	C16H12O7;	;lipid_maps_instance	LMPK12110002;	;cas	480-19-3;	;patent	CN102614094;	;reaxys	44723;	;pmid	23417281	23391847	22790928	21948481	23441850;	;knapsack	C00004635;	;metacyc	CPD-8004
chebi:107072				LSM-18426		InChI=1S/C21H15F3N4O2S/c22-21(23,24)13-6-2-3-7-14(13)25-16(29)11-28-15-8-4-1-5-12(15)17-18(28)19(30)27-9-10-31-20(27)26-17/h1-8H,9-11H2,(H,25,29)	444.431	C1CSC2=NC3=C(C(=O)N21)N(C4=CC=CC=C43)CC(=O)NC5=CC=CC=C5C(F)(F)F	C21H15F3N4O2S	URMVDBRFNKFWQR-UHFFFAOYSA-N				lincs	LSM-18426;	;formula	C21H15F3N4O2S
chebi:29566				Cyclothialidine		InChI=1S/C26H35N5O12S/c1-10-17(34)5-18(35)12-8-44-9-15(22(37)28-11(2)25(40)41)30-21(36)14(7-43-26(42)19(10)12)29-23(38)20-16(33)3-4-31(20)24(39)13(27)6-32/h5,11,13-16,20,32-35H,3-4,6-9,27H2,1-2H3,(H,28,37)(H,29,38)(H,30,36)(H,40,41)/t11-,13?,14-,15-,16+,20-/m0/s1	641.650	C26H35N5O12S	Cyclothialidine	HMHQWJDFNVJCHA-ZPGBQQFCSA-N	C[C@H](NC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](NC(=O)[C@@H]2[C@H](O)CCN2C(=O)C(N)CO)C(=O)N1)C(O)=O		chebi:16670		cas	147214-63-9;	;kegg	C12057;	;knapsack	C00016928;	;formula	C26H35N5O12S
chebi:128769				isopentenyl diphosphate(3-)		3-methylbut-3-en-1-yl diphosphate	isopentenyl pyrophosphate	3-methylbut-3-enyl pyrophosphate	NUHSROFQTUXZQQ-UHFFFAOYSA-K	3-methylbut-3-enyl diphosphate	243.06830	3-methylbut-3-enyl diphosphate trianion	C5H9O7P2	InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)/p-3	isopentenyl diphosphate	CC(=C)CCOP([O-])(=O)OP([O-])([O-])=O				beilstein	1824090;	;pmid	12657258	9873578;	;formula	C5H9O7P2
chebi:37493		chebi:4279	chebi:21365	chebi:19199	chebi:28019	chebi:6333		1D-myo-inositol 5-phosphate		D-myo-Inositol 5-phosphate	InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2+,3-,4-,5+,6+	L-myo-Inositol 5-phosphate	INAPMGSXUVUWAF-KXXVROSKSA-N	260.13580	C6H13O9P	O[C@@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O	myo-inositol 5-(dihydrogen phosphate)		chebi:25446		beilstein	2622081;	;kegg	C06155	C06154;	;formula	C6H13O9P	260.13580
chebi:104250				2-fluoro-N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-12-18(27-24(30)19-8-6-7-9-21(19)26)10-11-20(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23-/m1/s1	457.539	C25H32FN3O4	FSOYZNCORKLRQF-SAHWJRBASA-N		chebi:24995		lincs	LSM-15615;	;formula	C25H32FN3O4
chebi:107586				2-[4-(9H-fluoren-9-yl)-1-piperazinyl]-N-(4-methoxyphenyl)acetamide		413.512	InChI=1S/C26H27N3O2/c1-31-20-12-10-19(11-13-20)27-25(30)18-28-14-16-29(17-15-28)26-23-8-4-2-6-21(23)22-7-3-5-9-24(22)26/h2-13,26H,14-18H2,1H3,(H,27,30)	COC1=CC=C(C=C1)NC(=O)CN2CCN(CC2)C3C4=CC=CC=C4C5=CC=CC=C35	ACUVUDWJWJUPDC-UHFFFAOYSA-N	C26H27N3O2				lincs	LSM-18942;	;formula	C26H27N3O2
chebi:90450				alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d20:1)(1-)		O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCCCC)O)NC(*)=O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(C)=O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)[O-])O	ganglioside GM1a (d20:1) (1-)	C58H99N3O31R	1334.410	alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyleicosasphing-4-enine	alpha-Neup5Ac-(2->3)-[beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(d20:1)(1-)	alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylicosasphingosine(1-)		chebi:82639		pmid	6747465;	;formula	C58H99N3O31R
chebi:130638				(2S,3S)-1-acetyl-3-[4-(1-cyclopentenyl)phenyl]-2-(hydroxymethyl)-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-6-carboxamide		InChI=1S/C23H31N3O3/c1-15(2)24-22(29)25-13-23(14-25)21(20(12-27)26(23)16(3)28)19-10-8-18(9-11-19)17-6-4-5-7-17/h6,8-11,15,20-21,27H,4-5,7,12-14H2,1-3H3,(H,24,29)/t20-,21+/m1/s1	CC(C)NC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)C)CO)C3=CC=C(C=C3)C4=CCCC4	C23H31N3O3	397.511	MSODIOVDXIJOKS-RTWAWAEBSA-N				lincs	LSM-42187;	;formula	C23H31N3O3
chebi:121272				3-nitro-N-[[4-[4-(1-oxopropyl)-1-piperazinyl]anilino]-sulfanylidenemethyl]benzamide		441.505	InChI=1S/C21H23N5O4S/c1-2-19(27)25-12-10-24(11-13-25)17-8-6-16(7-9-17)22-21(31)23-20(28)15-4-3-5-18(14-15)26(29)30/h3-9,14H,2,10-13H2,1H3,(H2,22,23,28,31)	C21H23N5O4S	CCC(=O)N1CCN(CC1)C2=CC=C(C=C2)NC(=S)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]	FTWPVBNVPVUADK-UHFFFAOYSA-N				lincs	LSM-32715;	;formula	C21H23N5O4S
chebi:57788				isonocardicin A(1-)		CTNZOGJNVIFEBA-SWEPBHGFSA-M	(2R)-2-azaniumyl-4-{4-[(1Z)-2-({(3S)-1-[carboxylato(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl}amino)-N-hydroxy-2-oxoethanimidoyl]phenoxy}butanoate	499.45070	[NH3+][C@H](CCOc1ccc(cc1)C(=N\\O)\\C(=O)N[C@H]1CN(C(C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O	isonocardicin A anion	C23H23N4O9	InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-1/b26-18-/t16-,17+,19?/m1/s1		chebi:35693	chebi:33558		formula	C23H23N4O9
chebi:131407				(24R)-24-[(alpha-L-ascarosyl)oxy]-N-(2-hydroxyethyl)-2-methyl-3-oxopentacosanamide		InChI=1S/C34H65NO7/c1-27(41-34-32(39)26-31(38)29(3)42-34)22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-30(37)28(2)33(40)35-24-25-36/h27-29,31-32,34,36,38-39H,4-26H2,1-3H3,(H,35,40)/t27-,28?,29+,31-,32-,34-/m1/s1	C34H65NO7	[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)O[C@@H](CCCCCCCCCCCCCCCCCCCCC(C(C(=O)NCCO)C)=O)C	(24R)-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2-methyl-3-oxopentacosanoic acid ethanolamide	FHBFJTFDDVJYOL-DRYIZXPVSA-N	599.884	(24R)-24-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-N-(2-hydroxyethyl)-2-methyl-3-oxopentacosanamide		chebi:29347	chebi:52640		reaxys	23412667;	;formula	C34H65NO7;	;pmid	23163760
chebi:85830				CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol		CDP-DG(16:0/20:4(5Z,8Z,11Z,14Z))	GMBXECXXNMMIAN-BVUIXUOUSA-N	5'-O-[({[(2R)-3-(hexadecanoyloxy)-2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]cytidine	CDP-Diacylglycerol(16:0/20:4n6)	1-Palmitoyl-2-arachidonoyl-sn-glycero-3-cytidine-5'-diphosphate	CDP-DG(16:0/20:4w6)	CDP-DG(16:0/20:4)	1-Hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-CDP	CDP-Diacylglycerol(36:4)	CDP-Diacylglycerol(16:0/20:4w6)	1002.11540	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	C48H81N3O15P2	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-cytidine-5'-diphosphate	CDP-1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycerol	InChI=1S/C48H81N3O15P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-44(53)64-40(37-61-43(52)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h11,13,17-18,20,22,26,28,35-36,40-41,45-47,54-55H,3-10,12,14-16,19,21,23-25,27,29-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b13-11-,18-17-,22-20-,28-26-/t40-,41-,45-,46-,47-/m1/s1	CDP-DG(36:4)	CDP-Diacylglycerol(16:0/20:4)	CDP-DG(16:0/20:4n6)	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-cytidine-5'-diphosphate	CDP-1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol		chebi:17962		hmdb	HMDB06973;	;formula	C48H81N3O15P2
chebi:117651				4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		610.828	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	YHPMBPSGDQLXHP-ZPBGSLHZSA-N	C35H54N4O5	InChI=1S/C35H54N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h7-9,14-15,17-18,21,26-28,33,40H,10-13,16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27-,28-,33+/m0/s1		chebi:24995		lincs	LSM-29100;	;formula	C35H54N4O5
chebi:37420				12-hydroxyjasmonic acid		OCC\\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O	tuberonic acid	(1R,2R)-12-hydroxyjasmonic acid	RZGFUGXQKMEMOO-BSANDHCLSA-N	{(1R,2R)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl}acetic acid	226.26890	12OH-JA	InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1	C12H18O4	(-)-12-hydroxyjasmonic acid		chebi:36140	chebi:15734	chebi:25754		formula	C12H18O4;	;lipid_maps_instance	LMFA02020011;	;beilstein	5002681	5334635;	;reaxys	5002681;	;metacyc	CPD-11253;	;knapsack	C00000233;	;pmid	16848522	23852442	17373554	12637544	16249088	26258762	22146717	21228101	17995915	20423097	24052260	15666542
chebi:83860				(25S)-26-hydroxycholest-4-en-3-one		400.63710	CXUORUGFOXGJNY-NYJSJAOLSA-N	(25S)-3-oxocholest-4-en-26-ol	C[C@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16,18-19,22-25,28H,5-15,17H2,1-4H3/t18-,19+,22-,23+,24-,25-,26-,27+/m0/s1	C27H44O2	(25S)-26-hydroxycholest-4-en-3-one		chebi:83861		reaxys	6584622;	;formula	C27H44O2;	;pmid	20843794
chebi:34401				4-Chlorotoluene		Cc1ccc(Cl)cc1	InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3	126.584	NPDACUSDTOMAMK-UHFFFAOYSA-N	4-Chlorotoluene	C7H7Cl				cas	106-43-4;	;kegg	C14451;	;formula	C7H7Cl
chebi:76802				5-O-beta-D-mycaminosyltylactone(1+)		568.76240	5-O-beta-D-mycaminosyltylactone	CC[C@H]1C[C@@H](C)C(=O)\\C=C\\C(C)=C\\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H]([C@H]1O)[NH+](C)C	(4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxooxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylazaniumyl)-beta-D-glucopyranoside	BMKVJAXXBOWJEE-BPFVPZITSA-O	InChI=1S/C31H53NO8/c1-10-22-15-18(4)23(33)13-12-17(3)14-19(5)25(11-2)39-26(35)16-24(34)20(6)30(22)40-31-29(37)27(32(8)9)28(36)21(7)38-31/h12-14,18-22,24-25,27-31,34,36-37H,10-11,15-16H2,1-9H3/p+1/b13-12+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1	C31H54NO8				formula	C31H54NO8
chebi:2740				ankorine		C19H29NO4	335.43790	CC[C@H]1CN2CCc3c(O)c(OC)c(OC)cc3[C@@H]2C[C@@H]1CCO	(-)-ankorine	InChI=1S/C19H29NO4/c1-4-12-11-20-7-5-14-15(16(20)9-13(12)6-8-21)10-17(23-2)19(24-3)18(14)22/h10,12-13,16,21-22H,4-9,11H2,1-3H3/t12-,13-,16-/m0/s1	UYQRWUWLBSTWCM-XEZPLFJOSA-N	(2R,3R,11bS)-3-ethyl-2-(2-hydroxyethyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-8-ol		chebi:15734	chebi:35618		kegg	C09337;	;formula	C19H29NO4;	;cas	13849-54-2;	;pmid	14301596	12150812	25386948;	;knapsack	C00001805;	;reaxys	1549609
chebi:69734				xylarenone E		[H][C@]12O[C@@]1(C(=C)CO)C(=O)C=C1[C@@H](CC[C@H](C)[C@@]21C)OC(=O)C(O)(CO)CC(C)CC(C)C(C)O	InChI=1S/C26H40O8/c1-14(9-15(2)18(5)29)11-25(32,13-28)23(31)33-20-8-7-16(3)24(6)19(20)10-21(30)26(17(4)12-27)22(24)34-26/h10,14-16,18,20,22,27-29,32H,4,7-9,11-13H2,1-3,5-6H3/t14?,15?,16-,18?,20+,22+,24+,25?,26-/m0/s1	(1aR,4R,7S,7aR,7bR)-1a-(3-Hydroxy-1-propen-2-yl)-7,7a-dimethyl-2-oxo-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxiren-4-yl 2,7-dihydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate	480.59100	SYBSGEKEVRNWDG-DBCRVZMNSA-N	C26H40O8				pmid	21510613;	;formula	C26H40O8
chebi:74602				(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA		FXRHOTNQXWRAIF-MPCBISQCSA-N	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	all-cis-(omega-3)-tetratriacontahexaenoyl-CoA	C55H90N7O17P3S	C34:6(omega-3)-CoA	1246.32600	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriconta-16,19,22,25,28,31-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-coenzyme A	InChI=1S/C55H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,42-44,48-50,54,65-66H,4,7,10,13,16,19,22-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t44-,48-,49-,50+,54-/m1/s1		chebi:61910	chebi:51006		formula	C55H90N7O17P3S
chebi:104838				(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		435.601	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CNC	AHFPIWRBAUHSCU-CROMWVBPSA-N	InChI=1S/C24H41N3O4/c1-17-15-27(18(2)16-28)24(29)21-13-20(26(5)6)10-11-22(21)31-19(3)9-7-8-12-30-23(17)14-25-4/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18-,19+,23-/m1/s1	C24H41N3O4		chebi:24995		lincs	LSM-16201;	;formula	C24H41N3O4
chebi:37469				9,10-dihydrophenanthrene-9,10-diol		OC1C(O)c2ccccc2-c2ccccc12	C14H12O2	MFXNBQWUTDDOKE-UHFFFAOYSA-N	9,10-dihydrophenanthrene-9,10-diol	212.24388	InChI=1S/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H		chebi:23738		beilstein	2332681;	;gmelin	566794;	;formula	C14H12O2
chebi:53235				poly(N-methyl-2-vinylpyridinium iodide)		P2MVP	(C8H10IN)n				formula	(C8H10IN)n
chebi:105886				2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)thio]-N-(4-chlorophenyl)acetamide		InChI=1S/C14H13ClN6OS/c1-8-6-11-19-20-14(21(11)13(16)17-8)23-7-12(22)18-10-4-2-9(15)3-5-10/h2-6H,7H2,1H3,(H2,16,17)(H,18,22)	CC1=CC2=NN=C(N2C(=N1)N)SCC(=O)NC3=CC=C(C=C3)Cl	C14H13ClN6OS	348.812	GIPWSAVGTCOAIJ-UHFFFAOYSA-N				lincs	LSM-17247;	;formula	C14H13ClN6OS
chebi:130972				[(1R,2aS,8bS)-4-(benzenesulfonyl)-2-(2-pyridinylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		InChI=1S/C23H23N3O3S/c27-16-22-23-19-11-4-5-12-20(19)26(30(28,29)18-9-2-1-3-10-18)15-21(23)25(22)14-17-8-6-7-13-24-17/h1-13,21-23,27H,14-16H2/t21-,22+,23+/m1/s1	C1[C@@H]2[C@@H]([C@@H](N2CC3=CC=CC=N3)CO)C4=CC=CC=C4N1S(=O)(=O)C5=CC=CC=C5	421.514	RBSAFUBBOVWQRM-VJBWXMMDSA-N	C23H23N3O3S				lincs	LSM-42520;	;formula	C23H23N3O3S
chebi:91414				1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methyl-1-piperazinyl)anilino]-2-prop-2-enyl-3-pyrazolo[3,4-d]pyrimidinone		InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)	500.596	BKWJAKQVGHWELA-UHFFFAOYSA-N	C27H32N8O2	CC(C)(C1=NC(=CC=C1)N2C3=NC(=NC=C3C(=O)N2CC=C)NC4=CC=C(C=C4)N5CCN(CC5)C)O				lincs	LSM-1153;	;formula	C27H32N8O2
chebi:129445				3-cyclohexyl-1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-(propan-2-ylamino)methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		531.688	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	InChI=1S/C28H45N5O5/c1-18(2)29-27(36)30-23-11-12-24-21(13-23)14-26(35)33(20(4)17-34)15-19(3)25(38-24)16-32(5)28(37)31-22-9-7-6-8-10-22/h11-13,18-20,22,25,34H,6-10,14-17H2,1-5H3,(H,31,37)(H2,29,30,36)/t19-,20-,25-/m0/s1	C28H45N5O5	RCXZWUYRMIXVKB-RLSLOFABSA-N		chebi:35618		lincs	LSM-40996;	;formula	C28H45N5O5
chebi:117732				N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide		C30H44FN3O6S	InChI=1S/C30H44FN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22-,23-,29-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F	593.752	MEJMTXOOFVGIJM-VCTIXIOLSA-N		chebi:24995		lincs	LSM-29181;	;formula	C30H44FN3O6S
chebi:30782				acetylenedicarboxylate(1-)		InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-1	C4HO4	3-carboxyprop-2-ynoate	113.04834	YTIVTFGABIZHHX-UHFFFAOYSA-M	OC(=O)C#CC([O-])=O		chebi:35695		beilstein	3538404;	;gmelin	533093;	;reaxys	3538404;	;formula	C4HO4
chebi:125618				N-(2-hydroxyphenyl)-2-pyridinecarboxamide		C12H10N2O2	InChI=1S/C12H10N2O2/c15-11-7-2-1-5-9(11)14-12(16)10-6-3-4-8-13-10/h1-8,15H,(H,14,16)	214.220	C1=CC=C(C(=C1)NC(=O)C2=CC=CC=N2)O	VQNPYGMCQVAXJZ-UHFFFAOYSA-N				lincs	LSM-37172;	;formula	C12H10N2O2
chebi:69293				viridaphin A1 glucoside		C[C@@H]1Cc2c3O[C@@]4(O)[C@@H](C)O[C@H](C)c5c4c4c6c(cc(=O)c(c(O)c2[C@@H](C)O1)c36)oc1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(c41)c5=O	InChI=1S/C36H34O15/c1-9-5-13-19(10(2)46-9)29(41)21-14(38)6-16-22-24-26-23(30(42)20-11(3)47-12(4)36(45,27(20)24)51-33(13)25(21)22)17(7-15(39)34(26)48-16)49-35-32(44)31(43)28(40)18(8-37)50-35/h6-7,9-12,18,28,31-32,35,37,39-41,43-45H,5,8H2,1-4H3/t9-,10-,11-,12-,18-,28-,31+,32-,35-,36+/m1/s1	(8R,10R,12aR,13R,15R)-3,7,12a-Trihydroxy-8,10,13,15-tetramethyl-6,16-dioxo-8,10,11,12a,15,16-hexahydro-6H,13H-4,9,12,14-tetraoxadibenzo[b,jk]cyclohepta[1,2,3,4,5,6-rstuv]pentahelicen-1-yl beta-D-gluco pyranoside	C36H34O15	HYHJXJZKQSIEPS-CZTBGZCOSA-N	706.64620				chemspider	26611430;	;pmid	21830784;	;formula	C36H34O15
chebi:60641				methyl 5-aminolevulinate hydrochloride		methyl 5-amino-4-oxovalerate HCl	C6H12ClNO3	methyl delta-aminolevulinate HCl	methyl aminolevulinate HCl	[Cl-].COC(=O)CCC(=O)C[NH3+]	methyl 5-amino-4-oxopentanoate hydrochloride	5-methoxy-2,5-dioxopentan-1-aminium chloride	methyl delta-aminolevulinate hydrochloride	methyl 5-amino-4-oxovalerate hydrochloride	181.61700	InChI=1S/C6H11NO3.ClH/c1-10-6(9)3-2-5(8)4-7;/h2-4,7H2,1H3;1H	UJYSYPVQHFNBML-UHFFFAOYSA-N	methyl aminolevulinate hydrochloride	methyl 5-aminolevulinate HCl				cas	79416-27-6;	;kegg	D04988;	;reaxys	5991317;	;formula	C6H12ClNO3
chebi:16138		chebi:1077	chebi:11564		2-deoxy-D-gluconic acid		2-Deoxy-D-gluconate	2-deoxy-D-gluconic acid	180.156	C(=O)(C[C@@H](O)[C@H](O)[C@H](O)CO)O	C6H12O6	InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/t3-,4-,6+/m1/s1	PALQXFMLVVWXFD-KODRXGBYSA-N		chebi:33752		kegg	C02782;	;formula	C6H12O6
chebi:42170		chebi:32886	chebi:42166		D-1,4-dithiothreitol		154.25300	(2S,3S)-1,4-disulfanylbutane-2,3-diol	O[C@H](CS)[C@H](O)CS	D-DTT	C4H10O2S2	VHJLVAABSRFDPM-QWWZWVQMSA-N	D-threo-1,4-dimercapto-2,3-butanediol	(2S,3S)-1,4-dimercaptobutane-2,3-diol	InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m1/s1		chebi:18320		beilstein	1847519;	;drugbank	DB02184;	;pdbechem	DTV;	;formula	154.25300	C4H10O2S2
chebi:64034				(1->3,1->6)-beta-D-glucan		(1->3,1->6)-beta-D-glucans		chebi:28793		
chebi:122415				1-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-3-propylurea		XCSADXMQLTVTGS-RRFJBIMHSA-N	C17H32N4O4	InChI=1S/C17H32N4O4/c1-3-6-18-17(24)19-14-5-4-13(25-15(14)12-22)11-16(23)21-9-7-20(2)8-10-21/h13-15,22H,3-12H2,1-2H3,(H2,18,19,24)/t13-,14+,15+/m0/s1	CCCNC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CC(=O)N2CCN(CC2)C	356.461				lincs	LSM-33858;	;formula	C17H32N4O4
chebi:60442				Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d20:0/2-OH-26:0)		M(IP)2C-2' (C26)	inositol phosphomannosylinositol phosphoceramide B' (C26)	InChI=1S/C64H125NO25P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-46(67)63(80)65-44(45(66)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)42-85-91(81,82)90-62-58(78)54(74)53(73)57(77)61(62)88-64-59(79)49(69)48(68)47(87-64)43-86-92(83,84)89-60-55(75)51(71)50(70)52(72)56(60)76/h44-62,64,66-79H,3-43H2,1-2H3,(H,65,80)(H,81,82)(H,83,84)/t44-,45+,46?,47+,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58+,59-,60-,61+,62+,64?/m0/s1	1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl hydrogen phosphate]	CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC	(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate	M(IP)2C-B' (C26)	C64H125NO25P2	JXNYHSLNDVOELE-VVQDBQCTSA-N	inositol phosphomannosylinositol phosphoceramide B' (20:0/26:0)	1370.61650		chebi:62682		pmid	12923229	18296751;	;formula	C64H125NO25P2
chebi:132566				H2N-NLFQVVHNSYNRPAYSP-N-\{54-amino-7,10,18,21,29,32,40,43,51,54-decaoxo-3,14,25,36,47-pentakis-[5-(\{2-[alpha-L-Rhap-(1->3)-beta-D-GlcpO]ethyl\}sulfinyl)pentanoyl]-3,6,11,14,17,22,25,28,33,36,39,44,47,50-tetradecaazatetrapentacont-1-yl\}-G-NH2		C(C(=O)N)[C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@@H](CC(=O)N)C(=O)N[C@H](C(N[C@H](C(N[C@@H](CC(=O)N)C(N[C@H](C(=O)N1[C@@H](CCC1)C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N2[C@H](C(=O)NCC(NCCN(CCNC(CCC(NCCN(CCNC(CCC(NCCN(CCNC(CCC(NCCN(CCNC(CCC(NCCN(CCNC(CCC(N)=O)=O)C(CCCCS(=O)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)=O)=O)=O)C(CCCCS(=O)CCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)=O)=O)=O)C(CCCCS(=O)CCO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)=O)=O)=O)C(CCCCS(=O)CCO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]%10[C@@H]([C@@H]([C@H]([C@@H](O%10)C)O)O)O)O)=O)=O)=O)C(CCCCS(=O)CCO[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O)O[C@H]%12[C@@H]([C@@H]([C@H]([C@@H](O%12)C)O)O)O)O)=O)=O)CCC2)=O)CO)=O)CC%13=CC=C(C=C%13)O)=O)C)CCCNC(N)=N)=O)=O)CC%14=CC=C(C=C%14)O)=O)CO)=O)CC=%15N=CNC%15)C(C)C)=O)C(C)C)=O)CCC(=O)N)=O)CC=%16C=CC=CC%16)=O)CC(C)C)=O)N	L-asparaginyl-L-leucyl-L-phenylalanyl-L-glutaminyl-L-valyl-L-valyl-L-histidyl-L-asparaginyl-L-seryl-L-tyrosyl-L-asparaginyl-L-arginyl-L-prolyl-L-alanyl-L-tyrosyl-L-seryl-L-prolyl-N-(47-[2-(4-amino-4-oxobutanamido)ethyl]-55-{[3-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]oxy}-3,14,25,36-tetrakis{5-[(2-{[3-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]oxy}ethyl)sulfinyl]pentanoyl}-53-oxido-7,10,18,21,29,32,40,43,48-nonaoxo-53lambda(4)-thia-3,6,11,14,17,22,25,28,33,36,39,44,47-tridecaazapentapentacont-1-yl)glycinamide	L-Asn-L-Leu-L-Phe-L-Gln-L-Val-L-Val-L-His-L-Asn-L-Ser-L-Tyr-L-Asn-L-Arg-L-Pro-L-Ala-L-Tyr-L-Ser-L-Pro-N-{54-amino-7,10,18,21,29,32,40,43,51,54-decaoxo-3,14,25,36,47-pentakis-[5-({2-[alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranosyloxy]ethyl}sulfinyl)pentanoyl]-3,6,11,14,17,22,25,28,33,36,39,44,47,50-tetradecaazatetrapentacont-1-yl}-Gly-NH2	C228H371N43O96S5	L-asparaginyl-L-leucyl-L-phenylalanyl-L-glutaminyl-L-valyl-L-valyl-L-histidyl-L-asparaginyl-L-seryl-L-tyrosyl-L-asparaginyl-L-arginyl-L-prolyl-L-alanyl-L-tyrosyl-L-seryl-L-prolyl-N-{54-amino-7,10,18,21,29,32,40,43,51,54-decaoxo-3,14,25,36,47-pentakis-[5-({2-[alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranosyloxy]ethyl}sulfinyl)pentanoyl]-3,6,11,14,17,22,25,28,33,36,39,44,47,50-tetradecaazatetrapentacont-1-yl}glycinamide	InChI=1S/C228H371N43O96S5/c1-115(2)97-133(255-202(327)130(229)102-151(232)283)204(329)256-135(98-124-29-14-13-15-30-124)205(330)252-131(47-48-149(230)281)203(328)263-170(117(5)6)215(340)264-169(116(3)4)214(339)260-137(101-127-105-237-114-250-127)208(333)259-139(104-153(234)285)210(335)261-140(107-272)211(336)257-136(100-126-41-45-129(280)46-42-126)206(331)258-138(103-152(233)284)209(334)253-132(31-26-59-248-228(235)236)216(341)271-71-28-33-143(271)213(338)251-118(7)201(326)254-134(99-125-39-43-128(279)44-40-125)207(332)262-141(108-273)217(342)270-70-27-32-142(270)212(337)249-106-163(295)247-69-81-269(168(300)38-20-25-91-372(347)96-86-352-222-195(325)200(180(310)148(113-278)362-222)367-227-190(320)185(315)175(305)123(12)357-227)80-68-246-162(294)58-57-161(293)245-67-79-268(167(299)37-19-24-90-371(346)95-85-351-221-194(324)199(179(309)147(112-277)361-221)366-226-189(319)184(314)174(304)122(11)356-226)78-66-244-160(292)56-55-159(291)243-65-77-267(166(298)36-18-23-89-370(345)94-84-350-220-193(323)198(178(308)146(111-276)360-220)365-225-188(318)183(313)173(303)121(10)355-225)76-64-242-158(290)54-53-157(289)241-63-75-266(165(297)35-17-22-88-369(344)93-83-349-219-192(322)197(177(307)145(110-275)359-219)364-224-187(317)182(312)172(302)120(9)354-224)74-62-240-156(288)52-51-155(287)239-61-73-265(72-60-238-154(286)50-49-150(231)282)164(296)34-16-21-87-368(343)92-82-348-218-191(321)196(176(306)144(109-274)358-218)363-223-186(316)181(311)171(301)119(8)353-223/h13-15,29-30,39-46,105,114-123,130-148,169-200,218-227,272-280,301-325H,16-28,31-38,47-104,106-113,229H2,1-12H3,(H2,230,281)(H2,231,282)(H2,232,283)(H2,233,284)(H2,234,285)(H,237,250)(H,238,286)(H,239,287)(H,240,288)(H,241,289)(H,242,290)(H,243,291)(H,244,292)(H,245,293)(H,246,294)(H,247,295)(H,249,337)(H,251,338)(H,252,330)(H,253,334)(H,254,326)(H,255,327)(H,256,329)(H,257,336)(H,258,331)(H,259,333)(H,260,339)(H,261,335)(H,262,332)(H,263,328)(H,264,340)(H4,235,236,248)/t118-,119-,120-,121-,122-,123-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144+,145+,146+,147+,148+,169-,170-,171-,172-,173-,174-,175-,176+,177+,178+,179+,180+,181+,182+,183+,184+,185+,186+,187+,188+,189+,190+,191+,192+,193+,194+,195+,196-,197-,198-,199-,200-,218+,219+,220+,221+,222+,223-,224-,225-,226-,227-,368?,369?,370?,371?,372?/m0/s1	Asn-Leu-Phe-Gln-Val-Val-His-Asn-Ser-Tyr-Asn-Arg-Pro-Ala-Tyr-Ser-Pro-N-{54-amino-7,10,18,21,29,32,40,43,51,54-decaoxo-3,14,25,36,47-pentakis-[5-({2-[alpha-L-Rha-(1->3)-beta-D-GlcO]ethyl}sulfinyl)pentanoyl]-3,6,11,14,17,22,25,28,33,36,39,44,47,50-tetradecaazatetrapentacont-1-yl}-Gly-NH2	WFHHURAZLZZOEV-NGOCCPLASA-N	L-asparaginyl-L-leucyl-L-phenylalanyl-L-glutaminyl-L-valyl-L-valyl-L-histidyl-L-asparaginyl-L-seryl-L-tyrosyl-L-asparaginyl-L-arginyl-L-prolyl-L-alanyl-L-tyrosyl-L-seryl-L-prolyl-N-(47-[2-(4-amino-4-oxobutanamido)ethyl]-55-{[3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-3,14,25,36-tetrakis{5-[(2-{[3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}ethyl)sulfinyl]pentanoyl}-53-oxido-7,10,18,21,29,32,40,43,48-nonaoxo-53lambda(4)-thia-3,6,11,14,17,22,25,28,33,36,39,44,47-tridecaazapentapentacont-1-yl)glycinamide	5410.955				pmid	27091615;	;formula	C228H371N43O96S5
chebi:86826				lignin cw compound-3009		InChI=1S/C46H50O18/c1-25(47)57-23-41(63-37-17-13-11-15-35(37)53-7)43(59-27(3)49)31-19-33(45(61-29(5)51)39(21-31)55-9)34-20-32(22-40(56-10)46(34)62-30(6)52)44(60-28(4)50)42(24-58-26(2)48)64-38-18-14-12-16-36(38)54-8/h11-22,41-44H,23-24H2,1-10H3	890.29971476	CC(=O)OCC(C(C1=CC(C=2C=C(C=C(C2OC(C)=O)OC)C(C(COC(C)=O)OC3=CC=CC=C3OC)OC(C)=O)=C(C(=C1)OC)OC(C)=O)OC(C)=O)OC4=CC=CC=C4OC	JFJKQGLJJCCMQZ-UHFFFAOYSA-N	C46H50O18				formula	C46H50O18
chebi:57278				3-acylpyruvate		114.05630	C4H2O4R	3-acylpyruvates	[O-]C(=O)C(=O)CC([*])=O	3-acylpyruvate		chebi:35979		kegg	C02119;	;formula	C4H2O4R
chebi:38366				trans-pent-2-enoic acid		(2E)-2-pentenoic acid	C5H8O2	5:1, n-3 trans	InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+	YIYBQIKDCADOSF-ONEGZZNKSA-N	E-2-Pentencarbonsaeure	CC\\C=C\\C(O)=O	(E)-2-pentenic acid	(E)-pent-2-en-1-oic acid	trans-Pent-2-ensaeure	Pent-2t-ensaeure	100.11582	(2E)-pent-2-enoic acid	(E)-2-pentenoic acid	C5:1, n-3 trans	trans-2-pentenic acid	trans-alpha,beta-penteneoic acid	trans-2-pentenoic acid		chebi:35939		cas	13991-37-2;	;reaxys	1720312;	;formula	C5H8O2;	;lipid_maps_instance	LMFA01030005
chebi:70564				(-)-(4S,5S,10R,20R)-12,18-dihydroxyabieta-8,11,13-trien-20-aldehyde 18,20-ethyl acetal		344.48770	CCO[C@@H]1OC[C@@]2(C)CCC[C@]11[C@H]2CCc2cc(C(C)C)c(O)cc12	KZYXNKRMNALLBY-CBPXPLCBSA-N	(20R)-20-ethoxy-19,20-epoxyabieta-8,11,13-trien-12-ol	C22H32O3	InChI=1S/C22H32O3/c1-5-24-20-22-10-6-9-21(4,13-25-20)19(22)8-7-15-11-16(14(2)3)18(23)12-17(15)22/h11-12,14,19-20,23H,5-10,13H2,1-4H3/t19-,20+,21+,22-/m0/s1		chebi:37407		pmid	20961093;	;formula	C22H32O3;	;reaxys	21097472
chebi:116401				2-cyano-2-[5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-2-thiazolidinylidene]-N-(2-methoxyethyl)acetamide		SFCAECFGEDOCOT-UHFFFAOYSA-N	InChI=1S/C22H25F2N3O6S/c1-30-9-4-8-27-20(29)18(34-21(27)15(13-25)19(28)26-7-10-31-2)12-14-5-6-16(33-22(23)24)17(11-14)32-3/h5-6,11-12,22H,4,7-10H2,1-3H3,(H,26,28)	COCCCN1C(=O)C(=CC2=CC(=C(C=C2)OC(F)F)OC)SC1=C(C#N)C(=O)NCCOC	C22H25F2N3O6S	497.514		chebi:51683		lincs	LSM-27855;	;formula	C22H25F2N3O6S
chebi:48942				isovalerate		3-methylbutanoate	C5H9O2	CC(C)CC([O-])=O	isovalerate	delphinate	101.12376	3-methyl-n-butyrate	InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1	isovalerianate	isopropylacetate	isopentanoate	GWYFCOCPABKNJV-UHFFFAOYSA-M	beta-methylbutyrate	3-methylbutyrate		chebi:58951	chebi:83972	chebi:58956		beilstein	773692;	;pmid	19138353;	;formula	C5H9O2
chebi:132147				2-cyclopropane-butyryl-[ACP]		115.175	C5H7OS	C[C@H]1[C@H](C(S*)=O)C1		chebi:16018		pmid	24756819;	;formula	C5H7OS
chebi:118980				N-[(2R,3S,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide		MINIXHYBIVPWCS-ZVZYQTTQSA-N	C20H23FN4O4	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC=CC=C2F)CO)NC(=O)C3=NC=CN=C3	InChI=1S/C20H23FN4O4/c21-15-4-2-1-3-13(15)10-24-19(27)9-14-5-6-16(18(12-26)29-14)25-20(28)17-11-22-7-8-23-17/h1-4,7-8,11,14,16,18,26H,5-6,9-10,12H2,(H,24,27)(H,25,28)/t14-,16-,18-/m0/s1	402.420				lincs	LSM-30429;	;formula	C20H23FN4O4
chebi:73007				1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion		PE(16:0/18:1(9Z))	1-palmitoyl-2-oleoyl-GPE	1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion	717.99640	GPE(34:1)	C39H76NO8P	1-hexadecanoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion	GPE(16:0/18:1(9Z))	[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\\C=C/CCCCCCCC	1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine	2-azaniumylethyl (2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl phosphate	FHQVHHIBKUMWTI-OTMQOFQLSA-N	InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1	GPE(16:0/18:1)		chebi:71720		formula	C39H76NO8P
chebi:96926				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-2-naphthalenesulfonamide		KFMYUMLTCHBBFY-OHUGHZGNSA-N	InChI=1S/C26H35N5O5S/c1-19-15-30(20(2)17-32)26(33)9-6-12-31-23(14-27-28-31)18-36-25(19)16-29(3)37(34,35)24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13-14,19-20,25,32H,6,9,12,15-18H2,1-3H3/t19-,20+,25-/m1/s1	C26H35N5O5S	529.654	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC4=CC=CC=C4C=C3)[C@@H](C)CO				lincs	LSM-8305;	;formula	C26H35N5O5S
chebi:87005				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc		CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](OC[C@H]4O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H]4O)[C@H](NC(C)=O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-GalNAc	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-galactose	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-galactopyranose	InChI=1S/C50H82N4O37/c1-13(60)51-25-17(64)5-49(47(77)78,88-39(25)29(68)19(66)7-55)90-41-31(70)21(9-57)83-45(35(41)74)86-37-23(11-59)85-44(27(34(37)73)53-15(3)62)81-12-24-33(72)38(28(43(76)82-24)54-16(4)63)87-46-36(75)42(32(71)22(10-58)84-46)91-50(48(79)80)6-18(65)26(52-14(2)61)40(89-50)30(69)20(67)8-56/h17-46,55-59,64-76H,5-12H2,1-4H3,(H,51,60)(H,52,61)(H,53,62)(H,54,63)(H,77,78)(H,79,80)/t17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44+,45-,46-,49-,50-/m0/s1	ASGIYJFFOLGEPX-VEAGEAPUSA-N	1331.19070	Neu5Acalpha2-3Galbeta1-3(Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-6)GalNAcalpha	C50H82N4O37		chebi:71595		pmid	25568069;	;formula	C50H82N4O37
chebi:77063				4,8-dimethylnonanoate		4,8-dimethylnonanoate	C11H21O2	CC(C)CCCC(C)CCC([O-])=O	185.28380	VZPIUNDOWLDCTC-UHFFFAOYSA-M	InChI=1S/C11H22O2/c1-9(2)5-4-6-10(3)7-8-11(12)13/h9-10H,4-8H2,1-3H3,(H,12,13)/p-1		chebi:59558	chebi:58956		formula	C11H21O2
chebi:91740				8-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]-8-azaspiro[4.5]decane-7,9-dione		C1CCC2(C1)CC(=O)N(C(=O)C2)CCNCC3COC4=CC=CC=C4O3	InChI=1S/C20H26N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h1-2,5-6,15,21H,3-4,7-14H2	C20H26N2O4	BVMYCHKQPGEOSI-UHFFFAOYSA-N	358.432				lincs	LSM-1611;	;formula	C20H26N2O4
chebi:133560				3-hydroxypyridine sulfate(1-)		InChI=1S/C5H5NO4S/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H,7,8,9)/p-1	pyridin-3-yl sulfate	C5H4NO4S	174.156	C=1C=NC=C(C1)OS([O-])(=O)=O	BDERIBJTVYFANV-UHFFFAOYSA-M	3-pyridinol sulfate(1-)		chebi:58958		formula	C5H4NO4S
chebi:28958		chebi:1586	chebi:20119		3-methyl-cis,cis-muconic acid		CC(\\C=C/C(O)=O)=C\\C(O)=O	(2Z,4Z)-3-methylmuconic acid	3-methyl-cis,cis-hexadienedioic acid	InChI=1S/C7H8O4/c1-5(4-7(10)11)2-3-6(8)9/h2-4H,1H3,(H,8,9)(H,10,11)/b3-2-,5-4-	(2Z,4Z)-3-methylhexa-2,4-dienedioic acid	156.13600	LEQDZBVDPGNGMH-LDIADDGTSA-N	3-methyl-cis,cis-muconic acid	C7H8O4		chebi:35692		um-bbd_compid	c0208;	;kegg	C04112;	;reaxys	1723480;	;formula	C7H8O4
chebi:75188				alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-hexacosanoylceramide		InChI=1S/C62H117NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-50(68)63-45(46(67)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)44-76-60-56(74)53(71)58(48(42-65)78-60)81-62-57(75)54(72)59(49(43-66)79-62)80-61-55(73)52(70)51(69)47(41-64)77-61/h37,39,45-49,51-62,64-67,69-75H,3-36,38,40-44H2,1-2H3,(H,63,68)/b39-37+/t45-,46+,47+,48+,49+,51-,52-,53+,54+,55+,56+,57+,58+,59-,60+,61+,62-/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	YWHNDSBMLSKIRV-MMYBRHQRSA-N	N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide	C62H117NO18	1164.58830	N-hexacosanoylglobotriaosyl ceramide	Gb3(18:1/26:0)		chebi:18313		pdbechem	3GB;	;pmid	24362891	21804559	16494472;	;formula	C62H117NO18;	;reaxys	10327834
chebi:88730				17-Hydroxyandrostane-3-glucuronide		InChI=1S/C25H40O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,17-,18+,19-,20+,21+,23+,24-,25-/m0/s1	C25H40O8	GYNWSIBKBBWJJW-JRTXBCKMSA-N	O[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C[C@H](O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@H]5O)C(O)=O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C	17beta-hydroxy-5alpha-androstan-3alpha-yl-Glucosiduronic acid	468.581	17-Hydroxyandrostane-3-glucuronoside	(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5R,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-2-carboxylic acid	(3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl-beta-delta-Glucopyranosiduronic acid	(3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl-beta-D-Glucopyranosiduronic acid		chebi:26763		cas	65535-18-4;	;hmdb	HMDB10359;	;metacyc	Beta-D-Glucuronides;	;formula	C25H40O8;	;pmid	22624806
chebi:2718				Angiotensin I		Angiotensin I	Hypertensin	ORWYRWWVDCYOMK-HBZPZAIKSA-N	InChI=1S/C62H89N17O14/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1	Angiotonin	C63H91N17O13	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(O)=O	1296.478		chebi:16670		cas	9041-90-1;	;kegg	C00873;	;formula	C63H91N17O13
chebi:34249				2,6-dichlorobiphenyl		InChI=1S/C12H8Cl2/c13-10-7-4-8-11(14)12(10)9-5-2-1-3-6-9/h1-8H	2,6-dichloro-1,1'-biphenyl	2,6-Dichlorobiphenyl	IYZWUWBAFUBNCH-UHFFFAOYSA-N	PCB 10	C12H8Cl2	223.09732	Clc1cccc(Cl)c1-c1ccccc1		chebi:36718	chebi:23697		cas	33146-45-1;	;pdbechem	DC5;	;kegg	C14355;	;formula	C12H8Cl2
chebi:48738				piperidinesulfonamide		piperidinesulfonamides		chebi:35358		formula	
chebi:123733				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C36H48N4O5	616.791	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	NYAGJJIVOVZRJD-VTRVSUCGSA-N	InChI=1S/C36H48N4O5/c1-26-22-40(27(2)25-41)36(43)32-21-31(38-35(42)20-29-11-6-5-7-12-29)13-14-33(32)45-28(3)10-8-9-19-44-34(26)24-39(4)23-30-15-17-37-18-16-30/h5-7,11-18,21,26-28,34,41H,8-10,19-20,22-25H2,1-4H3,(H,38,42)/t26-,27+,28-,34-/m1/s1		chebi:24995		lincs	LSM-35175;	;formula	C36H48N4O5
chebi:44532				(3S,11aS)-3-(4-hydroxybenzyl)-2-[(1S)-1-\{[2-(4-hydroxyphenyl)ethyl]carbamoyl\}butyl]-4-oxo-3,6,11,11a-tetrahydro-4H-pyrazino[1,2-b]isoquinolin-2-ium-1-olate		GSRXSLSGKZHATI-AWCRTANDSA-N	3-(4-HYDROXYBENZYL)-2-[1-({[2-(4-HYDROXYPHENYL)ETHYL]AMINO}CARBONYL)BUTYL]-4-OXO-3,6,11,11A-TETRAHYDRO-4H-PYRAZINO[1,2-B]ISOQUINOLIN-2-IUM-1-OLATE	541.63752	(3S,11aS)-3-(4-hydroxybenzyl)-2-[(1S)-1-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]-4-oxo-3,6,11,11a-tetrahydro-4H-pyrazino[1,2-b]isoquinolin-2-ium-1-olate	InChI=1S/C32H35N3O5/c1-2-5-27(30(38)33-17-16-21-8-12-25(36)13-9-21)35-29(18-22-10-14-26(37)15-11-22)31(39)34-20-24-7-4-3-6-23(24)19-28(34)32(35)40/h3-4,6-15,27-29H,2,5,16-20H2,1H3,(H3,33,36,37,38)/t27-,28-,29-/m0/s1	[H]Oc1c([H])c([H])c(c([H])c1[H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])([N+]1=C([O-])[C@@]2([H])N(C(=O)[C@]1([H])C([H])([H])c1c([H])c([H])c(O[H])c([H])c1[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1C2([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]	C32H35N3O5		chebi:29347		pdbechem	OI1;	;formula	C32H35N3O5
chebi:67279				lupinacidin C		InChI=1S/C21H22O5/c1-4-10(2)8-9-13-16-17(19(24)11(3)18(13)23)20(25)12-6-5-7-14(22)15(12)21(16)26/h5-7,10,22-24H,4,8-9H2,1-3H3/t10-/m0/s1	1,3,5-Trihydroxy-2-methyl-4-[(3S)-3-methylpentyl]-9,10-anthraquinone	C21H22O5	CC[C@H](C)CCc1c(O)c(C)c(O)c2C(=O)c3cccc(O)c3C(=O)c12	354.39640	AEKIVMGNSYCSFZ-JTQLQIEISA-N		chebi:37488		pmid	21226490;	;formula	C21H22O5
chebi:27570		chebi:24598	chebi:5733	chebi:43118		histidine		2-amino-3-(1H-imidazol-4-yl)propanoic acid	155.15468	Histidine	histidine	Histidin	DL-Histidine	HNDVDQJCIGZPNO-UHFFFAOYSA-N	InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)	C6H9N3O2	histidina	alpha-Amino-1H-imidazole-4-propionic acid	NC(Cc1c[nH]cn1)C(O)=O		chebi:33704		wikipedia	Histidine;	;beilstein	84087;	;kegg	C00768;	;formula	C6H9N3O2;	;gmelin	3656;	;cas	4998-57-6;	;pmid	22770225	17190852	22264337;	;knapsack	C00001363;	;reaxys	84087
chebi:94981				4-amino-5-chloro-2-methoxybenzoic acid 3-(1-piperidinyl)propyl ester		326.819	InChI=1S/C16H23ClN2O3/c1-21-15-11-14(18)13(17)10-12(15)16(20)22-9-5-8-19-6-3-2-4-7-19/h10-11H,2-9,18H2,1H3	COC1=CC(=C(C=C1C(=O)OCCCN2CCCCC2)Cl)N	C16H23ClN2O3	RLSGBCUXLRMTPF-UHFFFAOYSA-N		chebi:25238		lincs	LSM-6204;	;formula	C16H23ClN2O3
chebi:120155				3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3-oxanyl]benzamide		C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NC2=NC=CS2)CO)NC(=O)C3=CC(=CC=C3)F	UAJBNBJNFNTHPJ-KKUMJFAQSA-N	C18H20FN3O4S	InChI=1S/C18H20FN3O4S/c19-12-3-1-2-11(8-12)17(25)21-14-5-4-13(26-15(14)10-23)9-16(24)22-18-20-6-7-27-18/h1-3,6-8,13-15,23H,4-5,9-10H2,(H,21,25)(H,20,22,24)/t13-,14-,15-/m0/s1	393.434				lincs	LSM-31598;	;formula	C18H20FN3O4S
chebi:75580				2-oleoyl-3-alpha-linolenoyl-sn-glycerol		(2R)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	616.95420	2-(9Z)-octadecenoyl-3-(9Z,12Z,15Z)-octadecatrienoyl-sn-glycerol	sn-2-oleoyl-3-alpha-linolenoyl diglyceride	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,37,40H,3-4,6,8-10,12,14-16,21-36H2,1-2H3/b7-5-,13-11-,19-17-,20-18-/t37-/m1/s1	LYYSCXLWEIVEFO-DEXHSTLTSA-N	DG (0:0/18:1(n-9)/18:3(n-3))	C39H68O5		chebi:75524	chebi:75609		formula	C39H68O5
chebi:79199				13,14-dihydrolipoxin A4		CCCCC[C@H](O)CC\\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O	(5S,6R,15S)-Trihydroxy-(7E,9E,11Z)-Eicosatrienoic acid	InChI=1S/C20H34O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,10,14,17-19,21-23H,2-3,8-9,11-13,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,14-10+/t17-,18+,19-/m0/s1	354.48100	(5S,6R,7E,9E,11Z,15S)-5,6,15-trihydroxyicosa-7,9,11-trienoic acid	WRFBDEURXXFJRY-ZREXUFMBSA-N	C20H34O5		chebi:15904	chebi:73155	chebi:24654	chebi:23899		hmdb	HMDB12563;	;formula	C20H34O5
chebi:65475				BE-54238A		CC(O)C1CCc2c3C=CC(=O)c4c(O)c5C(C)OC(CC(O)=O)Cc5c(n12)c34	C22H23NO6	InChI=1S/C22H23NO6/c1-9(24)14-4-5-15-12-3-6-16(25)20-19(12)21(23(14)15)13-7-11(8-17(26)27)29-10(2)18(13)22(20)28/h3,6,9-11,14,24,28H,4-5,7-8H2,1-2H3,(H,26,27)	AWMWNWIBOOYESP-UHFFFAOYSA-N	[7-hydroxy-1-(1-hydroxyethyl)-8-methyl-6-oxo-1,2,3,8,10,11-hexahydro-6H-benzo[cd]pyrano[3,4-g]pyrrolo[1,2-a]indol-10-yl]acetic acid	397.42110		chebi:35681	chebi:76224	chebi:37407	chebi:51689	chebi:35871		pmid	10724004;	;formula	C22H23NO6;	;reaxys	8519118
chebi:94635				dimethyl-(2-phenoxyethyl)-(phenylmethyl)ammonium 3-hydroxy-2-naphthalenecarboxylic acid		444.543	C[N+](C)(CCOC1=CC=CC=C1)CC2=CC=CC=C2.C1=CC=C2C=C(C(=CC2=C1)C(=O)O)O	C28H30NO4	InChI=1S/C17H22NO.C11H8O3/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h3-12H,13-15H2,1-2H3;1-6,12H,(H,13,14)/q+1;	PMPQCPQAHTXCDK-UHFFFAOYSA-N		chebi:25483		lincs	LSM-5589;	;formula	C28H30NO4
chebi:114464				N'-[4-(dimethylamino)phenyl]-N-propyloxamide		CCCNC(=O)C(=O)NC1=CC=C(C=C1)N(C)C	249.309	CKCNMQMVCAITIF-UHFFFAOYSA-N	InChI=1S/C13H19N3O2/c1-4-9-14-12(17)13(18)15-10-5-7-11(8-6-10)16(2)3/h5-8H,4,9H2,1-3H3,(H,14,17)(H,15,18)	C13H19N3O2		chebi:22475		lincs	LSM-25925;	;formula	C13H19N3O2
chebi:42683				(2R,3R,4S,5R)-2-(\{[(1R)-2-hydroxy-1-phenylethyl]amino\}methyl)-5-methylpyrrolidine-3,4-diol		(2R,3R,4S,5R)-2-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)-5-methylpyrrolidine-3,4-diol	KHLOMLBNZUMIHX-QKGWFMCXSA-N	266.33616	C14H22N2O3	C[C@H]1N[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O	InChI=1S/C14H22N2O3/c1-9-13(18)14(19)11(16-9)7-15-12(8-17)10-5-3-2-4-6-10/h2-6,9,11-19H,7-8H2,1H3/t9-,11-,12+,13+,14-/m1/s1				pdbechem	GB3;	;formula	C14H22N2O3
chebi:57893				tabersoninium(1+)		tabersonine	InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1	methyl 2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidin-9-ium-3-carboxylate	tabersoninium	[H][C@@]12[NH+]3CC[C@]11C(Nc4ccccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC	tabersonine cation	tabersoninium cation	FNGGIPWAZSFKCN-ACRUOGEOSA-O	337.43540	tabersonine(1+)	C21H25N2O2				formula	C21H25N2O2
chebi:131074				N-(2-aminophenyl)-4-[[[(2S,3S)-9-[[(4-fluoroanilino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		682.785	BCUCLIMAYGDMQB-OYJDADHOSA-N	C38H43FN6O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO	InChI=1S/C38H43FN6O5/c1-24-20-45(25(2)23-46)36(47)19-28-18-31(42-38(49)41-30-14-12-29(39)13-15-30)16-17-34(28)50-35(24)22-44(3)21-26-8-10-27(11-9-26)37(48)43-33-7-5-4-6-32(33)40/h4-18,24-25,35,46H,19-23,40H2,1-3H3,(H,43,48)(H2,41,42,49)/t24-,25+,35+/m0/s1		chebi:22702		lincs	LSM-42622;	;formula	C38H43FN6O5
chebi:103616				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		InChI=1S/C34H50N4O6/c1-23(2)35-34(42)37(6)21-31-24(3)20-38(25(4)22-39)33(41)29-19-28(36-32(40)18-27-13-8-7-9-14-27)15-16-30(29)44-26(5)12-10-11-17-43-31/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H,35,42)(H,36,40)/t24-,25-,26+,31-/m0/s1	610.785	JEEWDARUSPNTGW-PDTFHCFTSA-N	C34H50N4O6	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14960;	;formula	C34H50N4O6
chebi:69944				(1R,3E,7E,11S,12S)-3,7,18-Dolabellatriene		[H][C@@]12CCC(C)=CCC\\C(C)=C\\C[C@@]1(C)CC[C@@H]2C(C)=C	C20H32	InChI=1S/C20H32/c1-15(2)18-12-14-20(5)13-11-17(4)8-6-7-16(3)9-10-19(18)20/h7,11,18-19H,1,6,8-10,12-14H2,2-5H3/b16-7+,17-11+/t18-,19+,20+/m1/s1	KZHMFCYCMBPVGZ-JFZLUAFOSA-N	272.46810				pmid	21190330;	;formula	C20H32
chebi:70634				Pycnarrhine		KOMKGIRKSWCPSF-UHFFFAOYSA-O	192.23440	COc1cc2CC[N+](C)=Cc2cc1O	InChI=1S/C11H13NO2/c1-12-4-3-8-6-11(14-2)10(13)5-9(8)7-12/h5-7H,3-4H2,1-2H3/p+1	C11H14NO2	6-methoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-7-ol				formula	C11H14NO2
chebi:29934		chebi:14884	chebi:26256		(1s,4s)-prephenate(2-)		InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/p-2/t6-,10+	O[C@H]1C=C[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O	cis-prephenate	FPWMCUPFBRFMLH-XGAOUMNUSA-L	cis-1-(2-carboxylato-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate	prephenate	C10H8O6	(1s,4s)-1-(2-carboxylato-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate	224.16800		chebi:57852		beilstein	3682733;	;kegg	C00254;	;reaxys	3682733;	;formula	C10H8O6;	;metacyc	PREPHENATE
chebi:126464				1-[[(2S,3S)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		581.704	C31H43N5O6	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	SWAMQWMVKYBBNH-NOMHHCBYSA-N	InChI=1S/C31H43N5O6/c1-20-17-36(21(2)19-37)29(38)25-11-8-12-26(34-30(39)32-22-9-6-5-7-10-22)28(25)42-27(20)18-35(3)31(40)33-23-13-15-24(41-4)16-14-23/h8,11-16,20-22,27,37H,5-7,9-10,17-19H2,1-4H3,(H,33,40)(H2,32,34,39)/t20-,21-,27+/m0/s1				lincs	LSM-38028;	;formula	C31H43N5O6
chebi:112836				N'-(5-bromo-2-oxo-3-indolyl)-2-(2,6-dimethylphenoxy)acetohydrazide		CC1=C(C(=CC=C1)C)OCC(=O)NNC2=C3C=C(C=CC3=NC2=O)Br	RJWKWLMWSZQKER-UHFFFAOYSA-N	402.242	InChI=1S/C18H16BrN3O3/c1-10-4-3-5-11(2)17(10)25-9-15(23)21-22-16-13-8-12(19)6-7-14(13)20-18(16)24/h3-8H,9H2,1-2H3,(H,21,23)(H,20,22,24)	C18H16BrN3O3				lincs	LSM-24246;	;formula	C18H16BrN3O3
chebi:3259				CCCP		C9H5ClN4	204.61566	[(3-chlorophenyl)hydrazono]propanedinitrile	N'-(3-chlorophenyl)carbonohydrazonoyl dicyanide	carbonylcyanide-3-chlorophenylhydrazone	UGTJLJZQQFGTJD-UHFFFAOYSA-N	InChI=1S/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H	CCCP	Clc1cccc(NN=C(C#N)C#N)c1	Carbonyl cyanide m-chlorophenyl hydrazone	(3-chlorophenyl)hydrazonomalononitrile	[(3-chlorophenyl)hydrazono]malononitrile		chebi:18379		cas	555-60-2;	;beilstein	1842102;	;lincs	LSM-2341;	;kegg	C11164;	;formula	C9H5ClN4
chebi:114542				4-chloro-N-[2-(4-methylsulfonyl-1-piperazinyl)phenyl]benzamide		393.889	C18H20ClN3O3S	InChI=1S/C18H20ClN3O3S/c1-26(24,25)22-12-10-21(11-13-22)17-5-3-2-4-16(17)20-18(23)14-6-8-15(19)9-7-14/h2-9H,10-13H2,1H3,(H,20,23)	ZRYZIAVMCILNBY-UHFFFAOYSA-N	CS(=O)(=O)N1CCN(CC1)C2=CC=CC=C2NC(=O)C3=CC=C(C=C3)Cl		chebi:22702		lincs	LSM-26003;	;formula	C18H20ClN3O3S
chebi:131609				pneumocandin B0		pneumocardin B(0)	C50H80N8O17	InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25-,26+,27+,30+,31-,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1	[C@@]12(N(C[C@@H](C1)O)C([C@H]([C@@H](C)O)NC(=O)[C@](C[C@H]([C@@H](O)NC([C@@H]3[C@H](CCN3C([C@H]([C@@H](CC(N)=O)O)NC(=O)[C@H]([C@@H]([C@H](C4=CC=C(C=C4)O)O)O)NC2=O)=O)O)=O)O)(NC(CCCCCCCC[C@H](C[C@H](CC)C)C)=O)[H])=O)[H]	DQXPFAADCTZLNL-FXDJFZINSA-N	pneumocandin B(0)	1065.216	L-688786	L 688,786	L-688,786	(10R,12S)-N-{(2R,6S,9S,11R,12R,14aS,15S,20S,23S,25aS)-20-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6-[(1R)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide		chebi:57248	chebi:24613		cas	135575-42-7;	;wikipedia	Pneumocandin_Bo;	;pmid	25527531	24086376	24270605;	;formula	C50H80N8O17;	;reaxys	9316734
chebi:80824				Furanodiene		VMDXHYHOJPKFEK-RZWYOFBOSA-N	216.31870	InChI=1S/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-7,10H,4-5,8-9H2,1-3H3/b11-7+,12-6-	Cc1coc2CC(C)=CCC\\C(C)=C\\Cc12	C15H20O				cas	19912-61-9;	;kegg	C16959;	;formula	C15H20O
chebi:123130				2-[(1S,3S,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		597.634	InChI=1S/C34H32FN3O6/c35-28-8-4-5-9-29(28)38-34(41)37-22-12-15-30-26(16-22)27-17-25(43-31(20-39)33(27)44-30)18-32(40)36-19-21-10-13-24(14-11-21)42-23-6-2-1-3-7-23/h1-16,25,27,31,33,39H,17-20H2,(H,36,40)(H2,37,38,41)/t25-,27-,31-,33+/m0/s1	C34H32FN3O6	DKMWIPSTNBBBEH-XVROWLGISA-N	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6		chebi:35618		lincs	LSM-34572;	;formula	C34H32FN3O6
chebi:132922				ibuprofen(1-)		ibuprofen anion	205.273	HEFNNWSXXWATRW-UHFFFAOYSA-M	InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/p-1	C13H17O2	C=1C=C(C=CC1C(C(=O)[O-])C)CC(C)C	2-[4-(2-methylpropyl)phenyl]propanoate	ibuprofen		chebi:35757		reaxys	4784081;	;formula	C13H17O2
chebi:77631				1-piperideine-2-carboxylic acid zwitterion		C6H9NO2	GEJXSVNGWOSZPC-UHFFFAOYSA-N	[O-]C(=O)C1=[NH+]CCCC1	Delta(1)-piperideine-2-carboxylate	3,4,5,6-tetrahydropyridinium-2-carboxylate	InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)	127.14120				formula	C6H9NO2
chebi:59684				(1-hydroxycyclopentyl)phenylacetic acid		MHVVPVXRMHIATI-UHFFFAOYSA-N	220.26430	InChI=1S/C13H16O3/c14-12(15)11(10-6-2-1-3-7-10)13(16)8-4-5-9-13/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)	C13H16O3	(1-hydroxycyclopentyl)(phenyl)acetic acid	OC(=O)C(c1ccccc1)C1(O)CCCC1		chebi:25384	chebi:26878		cas	25209-52-3;	;beilstein	2647013;	;formula	C13H16O3
chebi:123261				4-anilino-4-oxobutanoic acid (4-tert-butylcyclohexyl) ester		InChI=1S/C20H29NO3/c1-20(2,3)15-9-11-17(12-10-15)24-19(23)14-13-18(22)21-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,21,22)	CC(C)(C)C1CCC(CC1)OC(=O)CCC(=O)NC2=CC=CC=C2	C20H29NO3	331.450	DECAYRMSMUUPRB-UHFFFAOYSA-N		chebi:13248		lincs	LSM-34703;	;formula	C20H29NO3
chebi:95356				LSM-6732		456.990	CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C	InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3	C23H25ClN4O2S	DNVXATUJJDPFDM-UHFFFAOYSA-N				lincs	LSM-6732;	;formula	C23H25ClN4O2S
chebi:87565				thietane		thiacyclobutane	thietane	1,3-epithio propane	trimethylene sulfide	InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2	C1CSC1	XSROQCDVUIHRSI-UHFFFAOYSA-N	C3H6S	74.14500				cas	287-27-4;	;wikipedia	Thietane;	;pmid	24278296;	;formula	C3H6S;	;reaxys	102383
chebi:83405				GDC-0879		C19H18N4O2	DEZZLWQELQORIU-RELWKKBWSA-N	OCCn1cc(c(n1)-c1ccncc1)-c1ccc2\\C(CCc2c1)=N\\O	2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethanol	InChI=1S/C19H18N4O2/c24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25/h1,3,5-8,11-12,24-25H,2,4,9-10H2/b22-18+	334.37180		chebi:15734	chebi:24983		pdbechem	29L;	;reaxys	18850224;	;formula	C19H18N4O2;	;pmid	18676143	24129679	19147858	22717139	25155755	19552528	19276360
chebi:30620		chebi:19312	chebi:23739		(S)-2,3-dihydrodipicolinate(2-)		(2S)-2,3-dihydropyridine-2,6-dicarboxylate	InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/p-2/t5-/m0/s1	UWOCFOFVIBZJGH-YFKPBYRVSA-L	[O-]C(=O)[C@@H]1CC=CC(=N1)C([O-])=O	(S)-2,3-dihydrodipicolinate	L-2,3-Dihydrodipicolinate	(S)-2,3-dihydropyridine-2,6-dicarboxylate	C7H5NO4	167.11894		chebi:11421		kegg	C03340;	;formula	C7H5NO4
chebi:30435				selenium tetrafluoride		selenium tetrafluoride	F[Se](F)(F)F	SeF4	tetrafluoridoselenium	InChI=1S/F4Se/c1-5(2,3)4	selenium(IV) fluoride	F4Se	154.95361	PMOBWAXBGUSOPS-UHFFFAOYSA-N	[SeF4]	selenium(4+) fluoride				cas	13465-66-2;	;gmelin	100961;	;molbase	973;	;formula	F4Se
chebi:89313				PG(18:3(9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))		C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	InChI=1S/C46H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26,28,43-44,47-48H,3-4,9-10,15-16,20,24-25,27,29-42H2,1-2H3,(H,51,52)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-/t43-,44+/m0/s1	819.057	Phosphatidylglycerol(18:3n3/22:5n3)	PG(18:3/22:5)	1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	UNQOLDUQLHMVPJ-VBIBJVFYSA-N	GPG(18:3n3/22:5n3)	Phosphatidylglycerol(18:3/22:5)	PG(18:3n3/22:5n3)	Phosphatidylglycerol(40:8)	PG(18:3w3/22:5w3)	C46H75O10P	1-a-Linolenoyl-2-docosapentaenoyl-sn-glycero-3-phosphoglycerol	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid	GPG(18:3/22:5)	1-alpha-Linolenoyl-2-docosapentaenoyl-sn-glycero-3-phosphoglycerol	GPG(18:3w3/22:5w3)	PG(40:8)	Phosphatidylglycerol(18:3w3/22:5w3)	GPG(40:8)		chebi:17517		hmdb	HMDB10688;	;pmid	20671299;	;formula	C46H75O10P
chebi:108810				1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	InChI=1S/C30H37N5O7/c1-17-12-35(18(2)15-36)29(37)22-7-6-8-23(31-30(38)32-27-19(3)33-42-20(27)4)28(22)41-26(17)14-34(5)13-21-9-10-24-25(11-21)40-16-39-24/h6-11,17-18,26,36H,12-16H2,1-5H3,(H2,31,32,38)/t17-,18-,26+/m0/s1	ROWKUSIEMFYXMA-QSAFDGGLSA-N	C30H37N5O7	579.645				lincs	LSM-20209;	;formula	C30H37N5O7
chebi:132215				heparin octasaccharide		heparin octasaccharides	dp8		chebi:37909		pmid	26371375;	;formula	
chebi:90344				N-methylproline		C6H11NO2	(-)-N-Methyl-L-proline	1-methyl-L-proline	(2S)-1-methylpyrrolidine-2-carboxylic acid	129.157	InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1	[C@H]1(CCCN1C)C(O)=O	CWLQUGTUXBXTLF-YFKPBYRVSA-N	N-methyl-L-proline	1-methylproline				pdbechem	3BY;	;formula	C6H11NO2;	;cas	475-11-6;	;reaxys	81103;	;pmid	10075120	21128667	26593620	25041144	16359712	25012968	21838291;	;knapsack	C00034881;	;metacyc	CPD-904
chebi:101641				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		InChI=1S/C21H22N2O6/c24-11-18-21-16(9-14(28-18)10-20(26)27)15-8-13(1-2-17(15)29-21)23-19(25)7-12-3-5-22-6-4-12/h1-6,8,14,16,18,21,24H,7,9-11H2,(H,23,25)(H,26,27)/t14-,16-,18-,21+/m0/s1	C21H22N2O6	398.410	ZIYVXDMGZAADAL-YZZRYBLGSA-N	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)O				lincs	LSM-13004;	;formula	C21H22N2O6
chebi:105269				N-(4-chlorophenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)-3-pyrrolecarboxamide		ZWXCFCHKKPQMEA-UHFFFAOYSA-N	CC1=CC(=C(N1CC2=CC=CS2)C)C(=O)NC3=CC=C(C=C3)Cl	InChI=1S/C18H17ClN2OS/c1-12-10-17(13(2)21(12)11-16-4-3-9-23-16)18(22)20-15-7-5-14(19)6-8-15/h3-10H,11H2,1-2H3,(H,20,22)	C18H17ClN2OS	344.860				lincs	LSM-16632;	;formula	C18H17ClN2OS
chebi:95445				2-[(1S,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		C33H31FN2O7S	BHEWHBNGLCOXBN-MDCLPFIVSA-N	InChI=1S/C33H31FN2O7S/c34-22-8-13-27(14-9-22)44(39,40)36-23-10-15-30-28(16-23)29-17-26(42-31(20-37)33(29)43-30)18-32(38)35-19-21-6-11-25(12-7-21)41-24-4-2-1-3-5-24/h1-16,26,29,31,33,36-37H,17-20H2,(H,35,38)/t26-,29-,31-,33+/m0/s1	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6	618.674		chebi:35618		lincs	LSM-6824;	;formula	C33H31FN2O7S
chebi:45696		chebi:29199	chebi:45693		hydrogensulfate		[H]OS([O-])(=O)=O	hydrogensulfate	hydrogen(tetraoxidosulfate)(1-)	HYDROGEN SULFATE	hydrogensulfate(1-)	hydroxidotrioxidosulfate(1-)	HSO4(-)	HO4S	97.07154	hydrogentetraoxosulfate(1-)	hydrogentetraoxosulfate(VI)	QAOWNCQODCNURD-UHFFFAOYSA-M	[SO3(OH)](-)	InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-1				pdbechem	SOH;	;gmelin	2121;	;formula	HO4S	97.07154
chebi:99316				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	InChI=1S/C28H34N2O6/c1-17(18-5-3-2-4-6-18)29-26(32)15-21-14-23-22-13-20(30-28(33)19-9-11-34-12-10-19)7-8-24(22)36-27(23)25(16-31)35-21/h2-8,13,17,19,21,23,25,27,31H,9-12,14-16H2,1H3,(H,29,32)(H,30,33)/t17-,21-,23+,25-,27-/m1/s1	ISBRQPNQXSURAN-NZAHZBTPSA-N	C28H34N2O6	494.580				lincs	LSM-10695;	;formula	C28H34N2O6
chebi:99104				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(5-pyrimidinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C24H33N5O4/c1-16-11-29(12-19-9-25-15-26-10-19)17(2)14-33-22-8-20(27-18(3)30)6-7-21(22)24(31)28(4)13-23(16)32-5/h6-10,15-17,23H,11-14H2,1-5H3,(H,27,30)/t16-,17+,23-/m0/s1	C24H33N5O4	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3	UHUINQXCHIPGNT-MFEFFIJZSA-N	455.551		chebi:24995		lincs	LSM-10483;	;formula	C24H33N5O4
chebi:133783				Pyranonigrin H		C18H23NO5	InChI=1S/C18H23NO5/c1-3-4-5-6-7-8-9-10-13-15(21)16(22)14-17(24-13)12(11-20)19(2)18(14)23/h7-10,12,20-21H,3-6,11H2,1-2H3/b8-7+,10-9+	C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(N(C2=O)C)CO)=O	333.380	BDMFEHJNZSYQCD-XBLVEGMJSA-N				formula	C18H23NO5
chebi:79570				2,2-dimethyl-3-[4-(acetyloxy)phenyl]-4-ethyl-2H-1-benzopyran-7-ol acetate		CCC1=C(c2ccc(OC(C)=O)cc2)C(C)(C)Oc2cc(OC(C)=O)ccc12	C23H24O5	4-Ethyl-3-(p-hydroxyphenyl)-2,2-dimethyl-2H-1-benzopyran-7-ol diacetate	4-[7-(acetyloxy)-4-ethyl-2,2-dimethyl-2H-1-benzopyran-3-yl]phenyl acetate	MYPFOICOYSUJOZ-UHFFFAOYSA-N	380.43370	7-acetoxy-3-(4-acetoxy-phenyl)-4-ethyl-2,2-dimethyl-2H-chromene	InChI=1S/C23H24O5/c1-6-19-20-12-11-18(27-15(3)25)13-21(20)28-23(4,5)22(19)16-7-9-17(10-8-16)26-14(2)24/h7-13H,6H2,1-5H3		chebi:47622		kegg	C15050;	;reaxys	1269924;	;formula	C23H24O5
chebi:43024				(3S)-tetrahydrofuran-3-yl [(1S,2S)-3-\{(2S)-4-[(1R,3R)-3-(2-amino-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxo-2,3-dihydro-1H-pyrrol-2-yl\}-1-benzyl-2-hydroxypropyl]carbamate		SYNSHNDQFWMLJW-YZGRCXSVSA-N	(3S)-TETRAHYDROFURAN-3-YL (1R)-3-{(2R)-4-[(1S,3S)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL]-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROPYLCARBAMATE	C37H41N3O6	InChI=1S/C37H41N3O6/c38-34(42)19-26-18-30(29-14-8-7-13-28(26)29)31-22-39-37(35(31)43,20-25-11-5-2-6-12-25)21-33(41)32(17-24-9-3-1-4-10-24)40-36(44)46-27-15-16-45-23-27/h1-14,22,26-27,30,32-33,39,41H,15-21,23H2,(H2,38,42)(H,40,44)/t26-,27+,30-,32+,33+,37+/m1/s1	(3S)-tetrahydrofuran-3-yl [(1S,2S)-3-{(2S)-4-[(1R,3R)-3-(2-amino-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}-1-benzyl-2-hydroxypropyl]carbamate	[H]O[C@@]([H])(C([H])([H])[C@@]1(N([H])C([H])=C(C1=O)[C@@]1([H])c2c([H])c([H])c([H])c([H])c2[C@@]([H])(C([H])([H])C(=O)N([H])[H])C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])[C@@]([H])(N([H])C(=O)O[C@]1([H])C([H])([H])OC([H])([H])C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	623.73806		chebi:23003		pdbechem	HH1;	;formula	C37H41N3O6
chebi:106405				N-[(4S,7R,8S)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		FTTNYZAODGCOSV-HYFFOGBASA-N	InChI=1S/C25H37N3O5/c1-6-23(29)26-19-10-11-21-20(12-19)25(31)27(4)14-22(32-5)16(2)13-28(17(3)15-33-21)24(30)18-8-7-9-18/h10-12,16-18,22H,6-9,13-15H2,1-5H3,(H,26,29)/t16-,17+,22-/m1/s1	459.579	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C	C25H37N3O5		chebi:24995		lincs	LSM-17764;	;formula	C25H37N3O5
chebi:73723				N-oleoylglycine		N-(9Z-octadecenoyl)-glycine	CCCCCCCC\\C=C/CCCCCCCC(=O)NCC(O)=O	EMA-1	C20H37NO3	339.51270	InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h9-10H,2-8,11-18H2,1H3,(H,21,22)(H,23,24)/b10-9-	Elmiric acid	HPFXACZRFJDURI-KTKRTIGZSA-N	N-[(9Z)-octadec-9-enoyl]glycine		chebi:29348		cas	2601-90-3;	;lipid_maps_instance	LMFA08020082;	;reaxys	2219189;	;formula	C20H37NO3;	;pmid	17085322
chebi:42068		chebi:35758	chebi:42066		idarubicin		InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1	5,12-Naphthacenedione, 9-acetyl-7-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-, (7S-cis)-	(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside	C26H27NO9	XDXDZDZNSLXDNA-TZNDIEGXSA-N	4-Demethoxydaunorubicin	(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydronaphthacen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside	4-Demethoxydaunomycin	497.49392	C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4ccccc4C(=O)c3c(O)c12)C(C)=O				wikipedia	Idarubicin;	;cas	58957-92-9;	;lincs	LSM-5769;	;formula	497.49392	C26H27NO9;	;beilstein	3641270;	;drugbank	DB01177
chebi:58968				(E)-4-hydroxynon-2-enal		JVJFIQYAHPMBBX-FNORWQNLSA-N	4-hydroxynonenal	InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+	[H]C(=O)\\C=C\\C(O)CCCCC	trans-4-Hydroxy-2-nonenal	156.22210	C9H16O2	(E)-4-hydroxy-2-nonenal	(2E)-4-hydroxynon-2-enal	HNE	4-Hydroxy-2,3-trans-nonenal		chebi:32585		cas	18286-49-2;	;pmid	16603628	26800898	23543734	17189262;	;formula	C9H16O2;	;lipid_maps_instance	LMFA06000051
chebi:80495				benzidine		p,p'-diaminodiphenyl	4,4'-diaminodiphenyl	4,4'-diphenylenediamine	(1,1'-biphenyl)-4,4'-diamine	184.238	C12H12N2	p-diaminodiphenyl	4,4'-biphenylenediamine	HFACYLZERDEVSX-UHFFFAOYSA-N	4,4'-diaminobiphenyl	InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2	4,4'-bianiline	C1=C(C=CC(=C1)C=2C=CC(=CC2)N)N	p,p'-bianiline	biphenyl-4,4'-diamine	C.I. azoic diazo component 112	4,4'-biphenyldiamine	4,4'-diamino-1,1'-biphenyl				wikipedia	Benzidine;	;kegg	C16444;	;hmdb	HMDB41835;	;formula	C12H12N2;	;cas	92-87-5;	;pmid	15317128	25281283	25151432	25757908	7341968	23766236	21089809;	;reaxys	742770
chebi:89349				PG(18:2(9Z,12Z)/18:1(11Z))		773.030	Phosphatidylglycerol(36:3)	Phosphatidylglycerol(18:2n6/18:1n7)	GPG(18:2/18:1)	ILTZKQRTHXYCKE-GZPSIAITSA-N	GPG(18:2n6/18:1n7)	1-Linoleoyl-2-vaccenoyl-sn-glycero-3-phosphoglycerol	GPG(36:3)	PG(36:3)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid	C42H77O10P	PG(18:2w6/18:1w7)	PG(18:2/18:1)	InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,39-40,43-44H,3-10,12,15,18,20-38H2,1-2H3,(H,47,48)/b13-11-,16-14-,19-17-/t39-,40+/m0/s1	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	GPG(18:2w6/18:1w7)	Phosphatidylglycerol(18:2w6/18:1w7)	PG(18:2n6/18:1n7)	Phosphatidylglycerol(18:2/18:1)	1-(9Z,12Z-Octadecadienoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phospho-(1'-glycerol)		chebi:17517		hmdb	HMDB10648;	;pmid	20671299;	;formula	C42H77O10P
chebi:86250				NSC 56820(2-)		InChI=1S/C32H27N3O9S3/c1-20-18-23(19-30(32(20)33)47(42,43)44)31(21-2-6-24(7-3-21)34-26-10-14-28(15-11-26)45(36,37)38)22-4-8-25(9-5-22)35-27-12-16-29(17-13-27)46(39,40)41/h2-19,34H,33H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)/p-2/b31-22-,35-25+	691.75200	WXESCRGMRLUOGU-RIUVSAGESA-L	Cc1cc(cc(c1N)S([O-])(=O)=O)C(=C1C=CC(C=C1)=[NH+]c1ccc(cc1)S([O-])(=O)=O)c1ccc(Nc2ccc(cc2)S([O-])(=O)=O)cc1	water blue (acid form)(2-)	2-amino-3-methyl-5-({4-[(4-sulfonatophenyl)amino]phenyl}{4-[(4-sulfonatophenyl)iminio]cyclohexa-2,5-dien-1-ylidene}methyl)benzenesulfonate	C32H25N3O9S3		chebi:22713		formula	C32H25N3O9S3
chebi:94332				(10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c][1]benzopyran-1-ol		SSQJFGMEZBFMNV-XJDOXCRVSA-N	CCCCCCC(C)(C)C1=CC2=C([C@H]3CC(=CCC3C(O2)(C)C)CO)C(=C1)O	386.568	InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20?/m0/s1	C25H38O3				lincs	LSM-4978;	;formula	C25H38O3
chebi:89565				PC(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z))		PC(18:3n6/20:3n6)	Lecithin	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	AHOMSZWEDIDNLL-SVXFTSFPSA-N	PC(38:6)	PC aa C38:6	GPCho(18:3w6/20:3w6)	PC(18:3w6/20:3w6)	GPCho(18:3/20:3)	806.105	1-g-Linolenoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphocholine	GPCho(18:3n6/20:3n6)	C46H80NO8P	Phosphatidylcholine(18:3w6/20:3w6)	(2-{[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(18:3n6/20:3n6)	Phosphatidylcholine(18:3/20:3)	PC(18:3/20:3)	Phosphatidylcholine(38:6)	InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-25,27-28,30,44H,6-13,18-19,23,26,29,31-43H2,1-5H3/b16-14-,17-15-,22-20-,24-21-,27-25-,30-28-/t44-/m1/s1	GPCho(38:6)	1-gamma-Linolenoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphocholine		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08179;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H80NO8P;	;pmid	24023812
chebi:132036				triacylglycerol 58:4		C(C(OC(*)=O)COC(=O)*)OC(=O)*	TG(58:4)	C61H110O6	939.525	TAG 58:4		chebi:17855		formula	C61H110O6
chebi:82861				5-chloro-N-\{1-[4-(difluoromethoxy)phenyl]propyl\}-6-methylpyrimidin-4-amine		C15H16ClF2N3O	NEKULYKCZPJMMJ-UHFFFAOYSA-N	InChI=1S/C15H16ClF2N3O/c1-3-12(21-14-13(16)9(2)19-8-20-14)10-4-6-11(7-5-10)22-15(17)18/h4-8,12,15H,3H2,1-2H3,(H,19,20,21)	5-chloro-N-{1-[4-(difluoromethoxy)phenyl]propyl}-6-methylpyrimidin-4-amine	CCC(Nc1ncnc(C)c1Cl)c1ccc(OC(F)F)cc1	327.75700		chebi:35618		formula	C15H16ClF2N3O
chebi:75124				1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate(2-)		C39H71O8P	(2R)-2-[(6Z)-octadec-6-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate	InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,24,26,37H,3-16,18,20-23,25,27-36H2,1-2H3,(H2,42,43,44)/p-2/b19-17-,26-24-/t37-/m1/s1	1-(9Z)-octadecenoyl-2-(6Z)-octadecenoyl-3-sn-phosphatidate(2-)	PA(18:1(omega-9)/18:1(omega-12))(2-)	1-(9Z)-octadecenoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate	1-(9Z)-octadecenoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate(2-)	CCCCCCCCCCC\\C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])([O-])=O	698.95000	ZMGRHCLBKXXQTN-KTIVZMCLSA-L		chebi:58608		formula	C39H71O8P
chebi:81229				Cinnamtannin B2		O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3O[C@@]5(Oc6c([C@@H]7[C@@H](O)[C@H](Oc8cc(O)cc(O)c78)c7ccc(O)c(O)c7)c(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	1153.00870	InChI=1S/C60H48O24/c61-23-13-34(71)42-40(14-23)80-54(20-2-6-26(63)31(68)10-20)51(77)48(42)45-36(73)17-37(74)46-50-47-41(83-60(59(50)79,84-58(45)46)22-4-8-28(65)33(70)12-22)18-38(75)44-49(52(78)55(82-57(44)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-39(76)53(81-56(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,39,48-55,59,61-79H,15H2/t39-,48-,49+,50-,51-,52-,53-,54-,55-,59-,60-/m1/s1	C60H48O24	QRQAODSINXAOBF-UKTWWWBFSA-N				kegg	C17629;	;formula	C60H48O24
chebi:117199				N-[4-(4-methylphenyl)-2-thiazolyl]-1-thiophen-2-ylsulfonyl-4-piperidinecarboxamide		447.598	C20H21N3O3S3	InChI=1S/C20H21N3O3S3/c1-14-4-6-15(7-5-14)17-13-28-20(21-17)22-19(24)16-8-10-23(11-9-16)29(25,26)18-3-2-12-27-18/h2-7,12-13,16H,8-11H2,1H3,(H,21,22,24)	KFXBEFOIUWYBHB-UHFFFAOYSA-N	CC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=CS4		chebi:48592		lincs	LSM-28648;	;formula	C20H21N3O3S3
chebi:91893				N-[4-[[2-methoxy-5-[4-oxo-3-(pyridin-4-ylmethyl)-1,2-dihydroquinazolin-2-yl]phenyl]methoxy]phenyl]acetamide		InChI=1S/C30H28N4O4/c1-20(35)32-24-8-10-25(11-9-24)38-19-23-17-22(7-12-28(23)37-2)29-33-27-6-4-3-5-26(27)30(36)34(29)18-21-13-15-31-16-14-21/h3-17,29,33H,18-19H2,1-2H3,(H,32,35)	CC(=O)NC1=CC=C(C=C1)OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CC=NC=C5)OC	C30H28N4O4	508.569	KWRBGSXUWDTWIN-UHFFFAOYSA-N				lincs	LSM-1829;	;formula	C30H28N4O4
chebi:77197				isotridecanoate		CC(C)CCCCCCCCCC([O-])=O	C13H25O2	11-methyldodecylate	InChI=1S/C13H26O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)/p-1	SIOLDWZBFABPJU-UHFFFAOYSA-M	isotridecylate	11-methyllaurate	213.33690	11-methyldodecanoate		chebi:67013		formula	C13H25O2
chebi:80734				sennoside C		Sennidin C	InChI=1S/C42H40O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-27,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57)/t24-,25-,26-,27-,32-,33-,36+,37+,38-,39-,41-,42-/m1/s1	ZFWOUNNKSHIAFK-RDAFFBQNSA-N	848.75560	OC[C@H]1O[C@@H](Oc2cccc3[C@@H](C4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C(O)=O)c4cc(CO)cc(O)c4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O	C42H40O19		chebi:84154		cas	37271-16-2;	;kegg	C16797;	;formula	C42H40O19
chebi:6253				L-indospicine		N[C@@H](CCCCC(N)=N)C(O)=O	InChI=1S/C7H15N3O2/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H3,9,10)(H,11,12)/t5-/m0/s1	(2S)-2,7-diamino-7-iminoheptanoic acid	SILQDLDAWPQMEL-YFKPBYRVSA-N	173.21290	Indospicine	C7H15N3O2		chebi:83822		kegg	C08288;	;formula	C7H15N3O2;	;cas	16377-00-7;	;pmid	21323657	5022273	3214366	11122512	5639150;	;knapsack	C00001373;	;reaxys	5330230
chebi:76342				(S)-3-hydroxydodecanedioyl-CoA(5-)		(3S)-3-hydroxydodecanedioyl-CoA(5-)	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCC([O-])=O	InChI=1S/C33H56N7O20P3S/c1-33(2,28(47)31(48)36-12-11-22(42)35-13-14-64-24(45)15-20(41)9-7-5-3-4-6-8-10-23(43)44)17-57-63(54,55)60-62(52,53)56-16-21-27(59-61(49,50)51)26(46)32(58-21)40-19-39-25-29(34)37-18-38-30(25)40/h18-21,26-28,32,41,46-47H,3-17H2,1-2H3,(H,35,42)(H,36,48)(H,43,44)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/p-5/t20-,21+,26+,27+,28-,32+/m0/s1	(S)-3-hydroxydodecanedioyl-coenzyme A(5-)	990.77900	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-11-carboxylato-3-hydroxyundecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	C33H51N7O20P3S	(3S)-hydroxydodecanedioyl-CoA	OOBIFVLIQDTVQU-IWSLRNGJSA-I				formula	C33H51N7O20P3S
chebi:5601				(+)-haematoxylin		[H][C@]12c3cc(O)c(O)cc3C[C@@]1(O)COc1c(O)c(O)ccc21	hydroxybrazilin	InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1	Haematoxylin	(6aS,11bR)-7,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol	hydroxybrasilin	(6aS,11bR)-7,11b-dihydroindeno[2,1-c]chromene-3,4,6a,9,10(6H)-pentol	C16H14O6	cis-(+)-7,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol	302.27876	(+)-hematoxylin	WZUVPPKBWHMQCE-XJKSGUPXSA-N		chebi:51686		beilstein	1688573;	;cas	517-28-2;	;kegg	C09931;	;knapsack	C00002993;	;formula	C16H14O6
chebi:32025				Polidronium chloride		C16H36N2O6(C6H12N.Cl)n.2Cl	Polidronium chloride				cas	75345-27-6;	;kegg	D01912;	;formula	C16H36N2O6(C6H12N.Cl)n.2Cl
chebi:122612				(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-14-(1-oxopropylamino)-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		462.583	CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@H]1C)C)OC)C	InChI=1S/C24H38N4O5/c1-7-11-25-24(31)28-13-16(3)21(32-6)14-27(5)23(30)19-10-9-18(26-22(29)8-2)12-20(19)33-15-17(28)4/h9-10,12,16-17,21H,7-8,11,13-15H2,1-6H3,(H,25,31)(H,26,29)/t16-,17-,21+/m1/s1	WYILBQVQDSLHTR-LZJOCLMNSA-N	C24H38N4O5		chebi:24995		lincs	LSM-34055;	;formula	C24H38N4O5
chebi:80749				alpha-Cadinene		QMAYBMKBYCGXDH-KKUMJFAQSA-N	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15-/m0/s1	204.35110	C15H24	CC(C)[C@@H]1CC=C(C)[C@@H]2CCC(C)=C[C@@H]12				cas	24406-05-1;	;kegg	C16815;	;knapsack	C00020051;	;formula	C15H24
chebi:53647				dehydroglycine		73.05070	Iminoacetic acid	C2H3NO2	InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5)	Iminoglycine	TVMUHOAONWHJBV-UHFFFAOYSA-N	OC(=O)C=N	iminoacetic acid				cas	4472-12-2;	;kegg	C15809;	;formula	C2H3NO2;	;gmelin	1780785;	;beilstein	8133071;	;pmid	17969213
chebi:111646				4-[[[(2S,3S)-10-[[cyclopropyl(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C28H35N3O6	JIVQHRCMRGEILI-LLJLJFOGSA-N	InChI=1S/C28H35N3O6/c1-17-13-31(18(2)16-32)27(34)22-5-4-6-23(29-26(33)20-11-12-20)25(22)37-24(17)15-30(3)14-19-7-9-21(10-8-19)28(35)36/h4-10,17-18,20,24,32H,11-16H2,1-3H3,(H,29,33)(H,35,36)/t17-,18-,24+/m0/s1	509.595	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO		chebi:22723		lincs	LSM-23060;	;formula	C28H35N3O6
chebi:36956				tetrauret		tetrauret	N-(aminocarbonyl)tricarbonodiimidic diamide	2,4,6-triimidotetracarbonic diamide	C4H7N5O4	RVQZQLYGXXOJIM-UHFFFAOYSA-N	189.12968	NC(=O)NC(=O)NC(=O)NC(N)=O	InChI=1S/C4H7N5O4/c5-1(10)7-3(12)9-4(13)8-2(6)11/h(H7,5,6,7,8,9,10,11,12,13)				beilstein	1728076;	;formula	C4H7N5O4
chebi:35434		chebi:34318	chebi:49810	chebi:32920	chebi:47580		3,3',5,5'-tetrachlorobiphenyl-4,4'-diol		3,3',5,5'-Tetrachloro-4,4'-biphenyldiol	Oc1c(Cl)cc(cc1Cl)-c1cc(Cl)c(O)c(Cl)c1	C12H6Cl4O2	3,5,3',5'-TETRACHLORO-BIPHENYL-4,4'-DIOL	323.98564	YCYDXOVJXVALHY-UHFFFAOYSA-N	3,3',5,5'-tetrachloro-[1,1'-biphenyl]-4,4'-diol	InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H		chebi:23697		beilstein	1886240;	;pdbechem	PCQ;	;kegg	C14194;	;formula	323.98564	C12H6Cl4O2;	;cas	13049-13-3;	;drugbank	DB03346
chebi:109952				N-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		C23H34N2O6S	GOVSZGQIERTMRS-XGHQBKJUSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)COC)[C@@H](C)CO	InChI=1S/C23H34N2O6S/c1-16-12-25(17(2)14-26)32(28,29)22-10-9-19(18-7-5-6-8-18)11-20(22)31-21(16)13-24(3)23(27)15-30-4/h7,9-11,16-17,21,26H,5-6,8,12-15H2,1-4H3/t16-,17-,21+/m0/s1	466.593		chebi:35618		lincs	LSM-21379;	;formula	C23H34N2O6S
chebi:70062				Landomycin B		(6R)-1,6,11-Trihydroxy-3-methyl-7,12-dioxo-5,6,7,12-tetrahydro-8-tetraphenyl 2,6-dideoxy-4-O-{2,6-dideoxy-3-O-[(2S,5S,6S)-5-{[2,6-dideoxy-4-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-6-methyltetrahydro-2H-pyran-2-yl]-beta-D-arabino-hexopyranosyl}-beta-D-arabino-hexopyranoside	InChI=1S/C49H64O20/c1-18-11-24-13-27(52)41-43(39(24)26(51)12-18)47(59)40-25(50)7-8-32(42(40)46(41)58)66-36-16-30(55)49(23(6)64-36)69-38-17-33(45(57)21(4)62-38)67-34-10-9-31(19(2)60-34)65-35-15-29(54)48(22(5)63-35)68-37-14-28(53)44(56)20(3)61-37/h7-8,11-12,19-23,27-31,33-38,44-45,48-57H,9-10,13-17H2,1-6H3/t19-,20+,21+,22+,23+,27+,28+,29+,30+,31-,33+,34-,35-,36-,37-,38-,44+,45+,48+,49+/m0/s1	[H][C@@]1(CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1ccc(O)c2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1C[C@@H](O)[C@]([H])(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1	C49H64O20	PUFYJURQQMRQDS-RPLDIEPASA-N	973.02050				kegg	C18823;	;pmid	21188999;	;formula	C49H64O20
chebi:61093				alpha-Neu5Ac-(2->3)-beta-D-Gal (1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		B6 ganglioside	(Gal)3 (Glc)1 (GlcNAc)2 (LFuc)2 (Neu5Ac)1 (Cer)1	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]6O)[C@@H]5O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	C82H139N4O49R	SOLe(x)	(2S,3R,4E)-2-acylamino-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	1980.01300	sialyl oligomeric Lewis X	ganglioside B6	fucoganglioside 6B		chebi:61096		kegg	G00195;	;pmid	1971377	6469974;	;formula	C82H139N4O49R
chebi:107764				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxo-1-phthalazinyl)acetamide		351.357	XYEVXHKHHRCOPM-UHFFFAOYSA-N	C19H17N3O4	CN1C(=O)C2=CC=CC=C2C(=N1)CC(=O)NC3=CC4=C(C=C3)OCCO4	InChI=1S/C19H17N3O4/c1-22-19(24)14-5-3-2-4-13(14)15(21-22)11-18(23)20-12-6-7-16-17(10-12)26-9-8-25-16/h2-7,10H,8-9,11H2,1H3,(H,20,23)				lincs	LSM-19141;	;formula	C19H17N3O4
chebi:109256				2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-3-benzofurancarboxylic acid butyl ester		CCCCOC(=O)C1=C(OC2=C1C=C(C=C2)NS(=O)(=O)C3=C4C=CC=C5C4=C(C=C3)NC5=O)C	LWESVAXZNLNFCM-UHFFFAOYSA-N	478.519	C25H22N2O6S	InChI=1S/C25H22N2O6S/c1-3-4-12-32-25(29)22-14(2)33-20-10-8-15(13-18(20)22)27-34(30,31)21-11-9-19-23-16(21)6-5-7-17(23)24(28)26-19/h5-11,13,27H,3-4,12H2,1-2H3,(H,26,28)				lincs	LSM-20653;	;formula	C25H22N2O6S
chebi:65761				dianversicoside G		1267.36030	3-O-alpha-L-arabinopyranosylolean-12-en-23,28-dioic acid 28-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranoside	InChI=1S/C59H94O29/c1-54(2)13-15-59(16-14-56(4)23(24(59)17-54)7-8-30-55(3)11-10-32(85-47-41(72)33(64)25(63)21-79-47)58(6,52(76)77)31(55)9-12-57(30,56)5)53(78)88-50-44(75)45(86-48-42(73)38(69)34(65)26(18-60)81-48)37(68)29(84-50)22-80-51-46(40(71)36(67)28(20-62)83-51)87-49-43(74)39(70)35(66)27(19-61)82-49/h7,24-51,60-75H,8-22H2,1-6H3,(H,76,77)/t24-,25-,26+,27+,28+,29+,30+,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46+,47-,48-,49-,50-,51+,55+,56+,57+,58-,59-/m0/s1	[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@]1(C)C(O)=O	C59H94O29	NKURNVCWJJFIBK-VIYGISPWSA-N		chebi:33308	chebi:25384		pmid	19290648;	;formula	C59H94O29;	;reaxys	19700156
chebi:65461				azoxybacilin		InChI=1S/C5H11N3O3/c1-7-8(11)3-2-4(6)5(9)10/h4H,2-3,6H2,1H3,(H,9,10)/b8-7-/t4-/m0/s1	(2S)-2-amino-4-[(Z)-methyl-NNO-azoxy]butanoic acid	KFZWEFIJHQUPCM-JMRMDATBSA-N	161.15910	C\\N=[N+](/[O-])CC[C@H](N)C(O)=O	C5H11N3O3	[(3S)-3-amino-4-hydroxy-4-oxobutyl]-(Z)-methylimino-oxidoazanium		chebi:83925		cas	157998-96-4;	;pmid	8071129;	;formula	C5H11N3O3;	;reaxys	7074303
chebi:117897				1,4-diazepan-1-yl(5-isoquinolinyl)methanone		C1CNCCN(C1)C(=O)C2=CC=CC3=C2C=CN=C3	InChI=1S/C15H17N3O/c19-15(18-9-2-6-16-8-10-18)14-4-1-3-12-11-17-7-5-13(12)14/h1,3-5,7,11,16H,2,6,8-10H2	255.316	C15H17N3O	UBZQRRLIMHAJAE-UHFFFAOYSA-N				lincs	LSM-29346;	;formula	C15H17N3O
chebi:16004		chebi:11001	chebi:18684		(R)-lactate		C3H5O3	D-2-hydroxypropionate	C[C@@H](O)C([O-])=O	D-lactate	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m1/s1	(2R)-2-hydroxypropanoate	D-2-hydroxypropanoate	89.07000	JVTAAEKCZFNVCJ-UWTATZPHSA-M	(R)-lactate		chebi:24996		kegg	C00256;	;formula	C3H5O3;	;gmelin	362716;	;beilstein	4655978;	;reaxys	4655978;	;metacyc	D-LACTATE
chebi:67743				Trigohownin B, (rel)-		734.78540	BLUSOKYDJJUZIT-BJKYFUTKSA-N	[H][C@@]12OC3(O[C@@H]([C@@H](C)[C@]4(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@](C)(O)[C@@H](OC(C)=O)[C@@]14[H])[C@@]2(O)C(C)=C)c1ccccc1	C40H46O13	InChI=1S/C40H46O13/c1-20(2)37(46)31-22(4)38-28-19-21(3)30(47-23(5)41)39(28,52-34(44)26-15-11-9-12-16-26)35(49-25(7)43)36(8,45)32(48-24(6)42)29(38)33(37)51-40(50-31,53-38)27-17-13-10-14-18-27/h9-18,21-22,28-33,35,45-46H,1,19H2,2-8H3/t21-,22+,28-,29-,30-,31-,32-,33+,35+,36+,37-,38-,39+,40?/m0/s1				pmid	21520897;	;formula	C40H46O13
chebi:102725				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		C24H27FN2O6	458.480	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=C4F	QLCUJBUUXYDXPU-QFEHNZAHSA-N	InChI=1S/C24H27FN2O6/c1-31-13-23(30)27-15-6-7-20-17(8-15)18-9-16(32-21(12-28)24(18)33-20)10-22(29)26-11-14-4-2-3-5-19(14)25/h2-8,16,18,21,24,28H,9-13H2,1H3,(H,26,29)(H,27,30)/t16-,18-,21-,24+/m0/s1				lincs	LSM-14071;	;formula	C24H27FN2O6
chebi:41354				2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxy-1-methylethoxyimino)acetylaminomethylboronic acid		330.12646	C10H15BN4O6S	InChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6-	ZECCQELUYUPTSB-UUASQNMZSA-N	(5Z)-5-(2-amino-1,3-thiazol-4-yl)-1,1-dihydroxy-8,8-dimethyl-4-oxo-7-oxa-3,6-diaza-1-boranon-5-en-9-oic acid	[H]OB(O[H])C([H])([H])N([H])C(=O)C(=N/OC(C(=O)O[H])(C([H])([H])[H])C([H])([H])[H])\\c1nc(sc1[H])N([H])[H]	PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE		chebi:29347	chebi:38269	chebi:25384		pdbechem	CB4;	;formula	C10H15BN4O6S
chebi:91506				2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-(2-methoxyethyl) ester O5-(3-phenylprop-2-enyl) ester		CC1=C(C(C(=C(N1)C)C(=O)OCC=CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCOC	C27H28N2O7	492.521	KJEBULYHNRNJTE-UHFFFAOYSA-N	InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3				lincs	LSM-1284;	;formula	C27H28N2O7
chebi:38600				4H-pyrazol-4-ide		LBLQPCAYBXWESC-UHFFFAOYSA-N	4H-pyrazol-4-ide	67.06940	InChI=1S/C3H3N2/c1-2-4-5-3-1/h1-3H/q-1	c1[cH-]cnn1	C3H3N2		chebi:38596		beilstein	5493743;	;formula	C3H3N2
chebi:80031				Nostopeptolide A1		C53H80N10O14	InChI=1S/C53H80N10O14/c1-9-12-43(67)61-46(31(8)10-2)50(73)60-38-27-77-53(76)39-13-11-18-62(39)51(74)37(22-32-14-16-33(64)17-15-32)59-48(71)36(23-42(54)66)57-45(69)25-55-47(70)35(20-29(5)6)56-44(68)24-41(65)34(19-28(3)4)58-49(72)40-21-30(7)26-63(40)52(38)75/h14-17,28-31,34-40,46,64H,9-13,18-27H2,1-8H3,(H2,54,66)(H,55,70)(H,56,68)(H,57,69)(H,58,72)(H,59,71)(H,60,73)(H,61,67)/t30-,31-,34-,35-,36-,37-,38-,39-,40-,46-/m0/s1	1081.26090	VJNXGGVCMFEVSM-ZABMOCCYSA-N	CCCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2C[C@H](C)CN2C1=O		chebi:35213		kegg	C15697;	;formula	C53H80N10O14
chebi:104329				1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		498.619	InChI=1S/C26H38N6O4/c1-17(2)29-26(34)30-21-7-8-23-22(9-21)25(33)31(5)14-24(35-6)18(3)12-32(19(4)15-36-23)13-20-10-27-16-28-11-20/h7-11,16-19,24H,12-15H2,1-6H3,(H2,29,30,34)/t18-,19+,24+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3	DRUGZYWRQAVALM-XLNZFTOWSA-N	C26H38N6O4		chebi:24995		lincs	LSM-15694;	;formula	C26H38N6O4
chebi:109888				N-[[(4R,5S)-8-(3-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide		InChI=1S/C25H31FN2O5S/c1-16-13-28(17(2)15-29)34(31,32)24-10-9-20(19-5-4-6-21(26)11-19)12-22(24)33-23(16)14-27(3)25(30)18-7-8-18/h4-6,9-12,16-18,23,29H,7-8,13-15H2,1-3H3/t16-,17-,23-/m1/s1	490.589	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)F)O[C@@H]1CN(C)C(=O)C4CC4)[C@H](C)CO	SBQRHQGOZJVRTE-SEPYTNNBSA-N	C25H31FN2O5S				lincs	LSM-21316;	;formula	C25H31FN2O5S
chebi:132190				5,6-dihydroxy-2'-deoxyuridine 5'-monophosphate		DWQKCOMHZOVRQI-VPENINKCSA-N	2'-deoxy-5,6-dihydroxyuridine 5'-monophosphate	C9H13N2O10P	C1(=C(O)C(NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)=O)O	340.181	5,6-dihydroxy-2'-deoxyuridylic acid	DHdUMP	InChI=1S/C9H13N2O10P/c12-3-1-5(21-4(3)2-20-22(17,18)19)11-8(15)6(13)7(14)10-9(11)16/h3-5,12-13,15H,1-2H2,(H,10,14,16)(H2,17,18,19)/t3-,4+,5+/m0/s1	5,6-dihydroxy-2'-deoxyuridine 5'-phosphate	5,6-dihydroxy-2'-deoxy-5'-uridylic acid	2'-deoxy-5,6-dihydroxyuridine 5'-(dihydrogen phosphate)	5,6-dihydroxy-dUMP	2'-deoxy-5,6-dihydroxyuridine 5'-phosphate		chebi:36995		pmid	22817898;	;formula	C9H13N2O10P
chebi:79642				3-Methoxy-D-homoestra-1,3,5(10),8-tetraen-17a-one		InChI=1S/C20H24O2/c1-20-11-10-16-15-9-7-14(22-2)12-13(15)6-8-17(16)18(20)4-3-5-19(20)21/h7,9,12,18H,3-6,8,10-11H2,1-2H3/t18-,20-/m0/s1	C20H24O2	COc1ccc2c(CCC3=C2CC[C@@]2(C)[C@H]3CCCC2=O)c1	CDCUHRTZLOKMFC-ICSRJNTNSA-N	296.40340				kegg	C15124;	;formula	C20H24O2
chebi:77456				2-iminopropanoate		C3H4NO2	86.06990	InChI=1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6)/p-1	DUAWRLXHCUAWMK-UHFFFAOYSA-M	CC(=N)C([O-])=O	2-iminopropanoate		chebi:35757		metacyc	CPD-16015;	;formula	C3H4NO2;	;pmid	14596599
chebi:77756				2-O-glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine(1-)		608.72200	InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36)/p-1/t26-/m1/s1	1-hexadecanoyl-2-glutaroyl-sn-glycero-3-phosphocholine	C29H55NO10P	CDZVJFRXJAUXPP-AREMUKBSSA-M	(9R)-2,2-dimethyl-6-oxido-11-oxo-9-[(palmitoyloxy)methyl]-5,7,10-trioxa-2-azonia-6-phosphapentadecan-15-oate 6-oxide	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC([O-])=O		chebi:62643		formula	C29H55NO10P
chebi:126989				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide		C33H45N3O8S3	HFWABMRXOKEYCK-PXFJVXAFSA-N	InChI=1S/C33H45N3O8S3/c1-23-11-14-28(15-12-23)47(41,42)35(5)21-31-24(2)20-36(25(3)22-37)33(38)29-19-27(34-46(39,40)32-10-8-18-45-32)13-16-30(29)44-26(4)9-6-7-17-43-31/h8,10-16,18-19,24-26,31,34,37H,6-7,9,17,20-22H2,1-5H3/t24-,25+,26+,31-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)C	707.925		chebi:24995		lincs	LSM-38552;	;formula	C33H45N3O8S3
chebi:49988				krypton(.1+)		Kr(.+)	krypton(.1+)	krypton cation	InChI=1S/Kr/q+1	CRBLVWQHDVTIJD-UHFFFAOYSA-N	83.80000	Kr	[Kr+]		chebi:49987		cas	16915-28-9;	;formula	Kr
chebi:127125				(6S,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		C22H28N2O4S	ZSUKBHXIWPHONU-KCZVDYSFSA-N	InChI=1S/C22H28N2O4S/c1-29(27,28)23-13-19-22(20(15-25)24(19)21(26)14-23)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,13-15H2,1H3/t19-,20-,22-/m1/s1	CS(=O)(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4	416.536				lincs	LSM-38687;	;formula	C22H28N2O4S
chebi:70093				1-[(2E,4E)-2,4-dodecadienoyl]pyrrolidine		UAIYHWLHQSKQLW-PEGOPYGQSA-N	CCCCCCC\\C=C\\C=C\\C(=O)N1CCCC1	249.39170	InChI=1S/C16H27NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h8-10,13H,2-7,11-12,14-15H2,1H3/b9-8+,13-10+	C16H27NO				pmid	21158422;	;formula	C16H27NO
chebi:75176				ornidazole		ornidazole	IPWKIXLWTCNBKN-UHFFFAOYSA-N	C7H10ClN3O3	alpha-(Chlormethyl)-2-methyl-5-nitro-imidazol-1-aethanol	1-(2-hydroxy-3-chloropropyl)-2-methyl-5-nitroimidazole	1-chloro-3-(2-methyl-5-nitro-1N-imidazol-1-yl)propan-2-ol	Ro 7-0207	ornidazolum	219.62600	Cc1ncc(n1CC(O)CCl)[N+]([O-])=O	InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3	alpha-(chloromethyl)-2-methyl-5-nitro-1H-imidazole-1-ethanol	1-(3-chloro-2-hydroxypropyl)-2-methyl-5-nitroimidazole	ornidazol		chebi:35681		wikipedia	Ornidazole;	;lincs	LSM-1548;	;kegg	D05274;	;formula	C7H10ClN3O3;	;cas	16773-42-5;	;patent	US3435049	NL6606853	US3493582;	;reaxys	614299;	;pmid	23167572	15825069	23571427	22529484
chebi:98543				2-[(3S,6aS,8R,10aS)-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-methylacetamide		417.327	C19H26Cl2N2O4	CNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2CC3=CC(=C(C=C3)Cl)Cl)O	InChI=1S/C19H26Cl2N2O4/c1-22-19(25)7-14-3-5-17-18(27-14)11-26-10-13(24)9-23(17)8-12-2-4-15(20)16(21)6-12/h2,4,6,13-14,17-18,24H,3,5,7-11H2,1H3,(H,22,25)/t13-,14+,17-,18+/m0/s1	ZCDZHCWZNJFIKB-IHETXDGRSA-N		chebi:23697		lincs	LSM-9922;	;formula	C19H26Cl2N2O4
chebi:85640				cis-3-octenoyl-CoA(4-)		CCCC\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(Z)-oct-3-enoyl-coenzyme A(4-)	(Z)-oct-3-enoyl-CoA(4-)	887.68500	cis-3-octenoyl-coenzyme A(4-)	(3Z)-octenoyl-coenzyme A(4-)	cis-oct-3-enoyl-coenzyme A(4-)	cis-oct-3-enoyl-CoA(4-)	(3Z)-octenoyl-CoA(4-)	C29H44N7O17P3S	InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h7-8,16-18,22-24,28,39-40H,4-6,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b8-7-/t18-,22-,23-,24+,28-/m1/s1	(3Z)-octenoyl-CoA	CSCVMTFVEARIET-IJKSGAABSA-J		chebi:85489	chebi:90546	chebi:77331		formula	C29H44N7O17P3S
chebi:108476				4-[2-[[2-[[4-(1,3-benzodioxol-5-yl)-2-thiazolyl]amino]-2-oxoethyl]thio]-1-oxoethyl]-1-piperazinecarboxylic acid ethyl ester		CCOC(=O)N1CCN(CC1)C(=O)CSCC(=O)NC2=NC(=CS2)C3=CC4=C(C=C3)OCO4	492.571	InChI=1S/C21H24N4O6S2/c1-2-29-21(28)25-7-5-24(6-8-25)19(27)12-32-11-18(26)23-20-22-15(10-33-20)14-3-4-16-17(9-14)31-13-30-16/h3-4,9-10H,2,5-8,11-13H2,1H3,(H,22,23,26)	UWTSACVETMMCEI-UHFFFAOYSA-N	C21H24N4O6S2				lincs	LSM-19852;	;formula	C21H24N4O6S2
chebi:34759				fenpiclonil		237.08500	InChI=1S/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H	FKLFBQCQQYDUAM-UHFFFAOYSA-N	3-(2,3-Dichlorophenyl)-4-cyanopyrrole	4-(2,3-dichlorophenyl)-1H-pyrrole-3-carbonitrile	CGA 142705	4-Cyano-3-(2,3-dichlorophenyl)pyrrole	C11H6Cl2N2	4-(2,3-Dichlorophenyl)pyrrole-3-carbonitrile	Clc1cccc(-c2c[nH]cc2C#N)c1Cl		chebi:18379	chebi:23697		pesticides	fenpiclonil;	;kegg	C14268;	;formula	C11H6Cl2N2;	;cas	74738-17-3;	;reaxys	5433281;	;pmid	11310744
chebi:57249				6-deoxy-D-galactono-1,5-lactone		162.14060	(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-one	C[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O	C6H10O5	InChI=1S/C6H10O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-5,7-9H,1H3/t2-,3+,4+,5-/m1/s1	(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-one	ZVAHHEYPLKVJSO-MGCNEYSASA-N		chebi:57250		formula	C6H10O5
chebi:109258				8-methylene-7-(phenylmethyl)-5H-[1,3]dioxolo[4,5-g]quinazoline-6-thione		InChI=1S/C17H14N2O2S/c1-11-13-7-15-16(21-10-20-15)8-14(13)18-17(22)19(11)9-12-5-3-2-4-6-12/h2-8H,1,9-10H2,(H,18,22)	C=C1C2=CC3=C(C=C2NC(=S)N1CC4=CC=CC=C4)OCO3	TYWJRVSGRQNHTN-UHFFFAOYSA-N	C17H14N2O2S	310.372				lincs	LSM-20655;	;formula	C17H14N2O2S
chebi:5985				Isobetanin		InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14+,17-,18-,19+,20-,24-/m1/s1	DHHFDKNIEVKVKS-RYGANQNKSA-N	OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\\[N+](=C/C=C4C[C@@H](NC(=C\\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O	Isobetanin	C24H26N2O13	550.470				cas	15121-53-6;	;kegg	C08551;	;knapsack	C00001593;	;formula	C24H26N2O13
chebi:2888				Aspidospermatine		InChI=1S/C21H26N2O2/c1-4-15-14-8-10-22-11-9-21(20(15)22)16-6-5-7-17(25-3)19(16)23(13(2)24)18(21)12-14/h4-7,14,18,20H,8-12H2,1-3H3/b15-4+/t14-,18-,20-,21-/m1/s1	CCNTUVFHVFQEJI-ULBRXFQASA-N	C21H26N2O2	Aspidospermatine	COc1cccc2c1N([C@@H]1C[C@H]3CCN4CC[C@@]21[C@H]4\\C3=C\\C)C(C)=O	338.444				cas	5794-14-9;	;kegg	C09041;	;formula	C21H26N2O2
chebi:116858				1-[oxo-[4-oxo-6-[(4-propan-2-ylphenyl)sulfamoyl]-1H-quinolin-3-yl]methyl]-4-piperidinecarboxamide		CC(C)C1=CC=C(C=C1)NS(=O)(=O)C2=CC3=C(C=C2)NC=C(C3=O)C(=O)N4CCC(CC4)C(=O)N	C25H28N4O5S	InChI=1S/C25H28N4O5S/c1-15(2)16-3-5-18(6-4-16)28-35(33,34)19-7-8-22-20(13-19)23(30)21(14-27-22)25(32)29-11-9-17(10-12-29)24(26)31/h3-8,13-15,17,28H,9-12H2,1-2H3,(H2,26,31)(H,27,30)	HRQMMHRMQOAVIA-UHFFFAOYSA-N	496.581				lincs	LSM-28308;	;formula	C25H28N4O5S
chebi:16055		chebi:45427	chebi:6292	chebi:21378	chebi:13160	chebi:57622		aldehydo-L-rhamnose		6-deoxy-L-mannose	(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal	InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1	C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O	L-Rha	164.15650	PNNNRSAQSRJVSB-BXKVDMCESA-N	L-rhamnose	C6H12O5		chebi:17478	chebi:62345		wikipedia	Rhamnose;	;pdbechem	RNS;	;formula	C6H12O5	164.15650;	;cas	3615-41-6;	;drugbank	DB02961;	;pmid	19913595	22770225;	;reaxys	1723326
chebi:109494				2',2'-dimethyl-3-spiro[5,6,7,8a-tetrahydrothiazolo[3,2-a]pyridine-8,4'-thiane]one		CC1(CC2(CCCN3C2SCC3=O)CCS1)C	InChI=1S/C13H21NOS2/c1-12(2)9-13(5-7-17-12)4-3-6-14-10(15)8-16-11(13)14/h11H,3-9H2,1-2H3	C13H21NOS2	SVIFFIZIVQFEFR-UHFFFAOYSA-N	271.445				lincs	LSM-20892;	;formula	C13H21NOS2
chebi:80520				3-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate		C7H7FO4	InChI=1S/C7H7FO4/c8-4-2-1-3-7(12,5(4)9)6(10)11/h1-3,5,9,12H,(H,10,11)/t5-,7+/m0/s1	QDUOLNJDJPSHJC-CAHLUQPWSA-N	174.12650	O[C@H]1C(F)=CC=C[C@]1(O)C(O)=O		chebi:61355		kegg	C16478;	;formula	C7H7FO4
chebi:73029				maackiain		C16H12O5	HUKSJTUUSUGIDC-UHFFFAOYSA-N	284.26350	InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2	6a,12a-dihydro-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-3-ol	3-hydroxy-8,9-methylenedioxypterocarpane	[H]C12COc3cc(O)ccc3C1([H])Oc1cc3OCOc3cc21		chebi:26377		lincs	LSM-1932;	;formula	C16H12O5
chebi:111592				(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		InChI=1S/C22H35N3O3/c1-15-11-25(16(2)14-26)22(27)18-7-6-8-19(23(3)4)21(18)28-20(15)13-24(5)12-17-9-10-17/h6-8,15-17,20,26H,9-14H2,1-5H3/t15-,16+,20-/m1/s1	C22H35N3O3	NQBYIEPUWCEMNR-GQIGUUNPSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3CC3)[C@@H](C)CO	389.532		chebi:23665		lincs	LSM-23006;	;formula	C22H35N3O3
chebi:96835				3-(3-fluorophenyl)-1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		InChI=1S/C23H33FN6O4/c1-16-11-30(17(2)14-31)22(32)8-5-9-29-12-20(26-27-29)15-34-21(16)13-28(3)23(33)25-19-7-4-6-18(24)10-19/h4,6-7,10,12,16-17,21,31H,5,8-9,11,13-15H2,1-3H3,(H,25,33)/t16-,17-,21-/m1/s1	VTXUSJLMEZRIOV-CBGDNZLLSA-N	C23H33FN6O4	476.545	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)F)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-8214;	;formula	C23H33FN6O4
chebi:94994				9-methyl-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide		296.345	KYPLTYNYSYVGGA-UHFFFAOYSA-N	InChI=1S/C16H12N2O2S/c1-10-4-7-14-13(9-10)12-6-5-11-3-2-8-17-15(11)16(12)18-21(14,19)20/h2-9,18H,1H3	CC1=CC2=C(C=C1)S(=O)(=O)NC3=C2C=CC4=C3N=CC=C4	C16H12N2O2S				lincs	LSM-6219;	;formula	C16H12N2O2S
chebi:112375				1-cyclopentyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(2-oxolanylmethyl)thiourea		InChI=1S/C22H32N4OS/c1-15-12-19-20(13-16(15)2)25-21(24-19)9-10-26(17-6-3-4-7-17)22(28)23-14-18-8-5-11-27-18/h12-13,17-18H,3-11,14H2,1-2H3,(H,23,28)(H,24,25)	400.583	CC1=CC2=C(C=C1C)N=C(N2)CCN(C3CCCC3)C(=S)NCC4CCCO4	C22H32N4OS	NKMVYFQPPRRHFR-UHFFFAOYSA-N				lincs	LSM-23787;	;formula	C22H32N4OS
chebi:112729				3-methoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide		InChI=1S/C17H16N2O4S2/c1-19-14-8-7-13(25(3,21)22)10-15(14)24-17(19)18-16(20)11-5-4-6-12(9-11)23-2/h4-10H,1-3H3	376.453	CN1C2=C(C=C(C=C2)S(=O)(=O)C)SC1=NC(=O)C3=CC(=CC=C3)OC	C17H16N2O4S2	VKQILKSNTNAHMH-UHFFFAOYSA-N				lincs	LSM-24139;	;formula	C17H16N2O4S2
chebi:48552				medetomidine		InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)	200.27962	medetomidina	CUHVIMMYOGQXCV-UHFFFAOYSA-N	C13H16N2	medetomidine	medetomidinum	4-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole	(+-)-4-(alpha,2,3-trimethylbenzyl)imidazole	CC(c1c[nH]cn1)c1cccc(C)c1C				wikipedia	Medetomidine;	;beilstein	4865231;	;lincs	LSM-1722;	;formula	C13H16N2;	;cas	86347-14-0;	;patent	GB2101114	US4544664
chebi:70902				N-henicosenoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C43H85N2O6P	N-heneicosenoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		chebi:70775		formula	C43H85N2O6P
chebi:120735				3-(1,5-dimethyl-4-pyrazolyl)-1-phenyl-2-propen-1-one		226.274	InChI=1S/C14H14N2O/c1-11-13(10-15-16(11)2)8-9-14(17)12-6-4-3-5-7-12/h3-10H,1-2H3	XDVKDZVWJIOJBT-UHFFFAOYSA-N	CC1=C(C=NN1C)C=CC(=O)C2=CC=CC=C2	C14H14N2O				lincs	LSM-32177;	;formula	C14H14N2O
chebi:84054				resveratrol glucuronide sulfate 2		C20H20O12S	484.43100		chebi:84052		formula	C20H20O12S
chebi:125580				N,N-dimethyl-2-(5,6,7-trimethoxy-1H-indol-3-yl)ethanamine		278.347	KTJHYSBPLLQBMF-UHFFFAOYSA-N	C15H22N2O3	InChI=1S/C15H22N2O3/c1-17(2)7-6-10-9-16-13-11(10)8-12(18-3)14(19-4)15(13)20-5/h8-9,16H,6-7H2,1-5H3	CN(C)CCC1=CNC2=C(C(=C(C=C12)OC)OC)OC				lincs	LSM-37117;	;formula	C15H22N2O3
chebi:64890				1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol		1-palmitoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol	C26H48O13PR	599.626	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)*)(=O)O)O		chebi:16749		formula	C26H48O13PR
chebi:73566				Leu-Leu-Asn		L-leucyl-L-leucyl-L-asparagine	C16H30N4O5	LLN	358.43320	IAJFFZORSWOZPQ-SRVKXCTJSA-N	CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(O)=O	InChI=1S/C16H30N4O5/c1-8(2)5-10(17)14(22)19-11(6-9(3)4)15(23)20-12(16(24)25)7-13(18)21/h8-12H,5-7,17H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t10-,11-,12-/m0/s1	L-Leu-L-Leu-L-Asn	L-L-N		chebi:47923		formula	C16H30N4O5
chebi:66737				Pestalotheol C		InChI=1S/C16H24O4/c1-9(2)5-6-10-7-11-16(14(20-16)13(10)17)8-12(19-11)15(3,4)18/h5-6,11-14,17-18H,7-8H2,1-4H3/b10-6-/t11-,12+,13+,14-,16+/m0/s1	(1aR,3R,4aS,6Z,7R,7aS)-3-(2-Hydroxy-2-propanyl)-6-(3-methyl-2-buten-1-ylidene)hexahydro-4aH-oxireno[d][1]benzofuran-7-ol	C16H24O4	[H][C@]12C\\C([C@@H](O)[C@]3([H])O[C@]13C[C@@H](O2)C(C)(C)O)=C\\C=C(C)C	FWSQMPDAXKALDF-MXRRJLFPSA-N	280.35940				pmid	18303847;	;formula	C16H24O4
chebi:105004				N-(5-chloro-2-pyridinyl)-2-[(1-phenyl-5-tetrazolyl)thio]propanamide		360.823	InChI=1S/C15H13ClN6OS/c1-10(14(23)18-13-8-7-11(16)9-17-13)24-15-19-20-21-22(15)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,18,23)	CC(C(=O)NC1=NC=C(C=C1)Cl)SC2=NN=NN2C3=CC=CC=C3	JTTFMZCSMQVOKG-UHFFFAOYSA-N	C15H13ClN6OS				lincs	LSM-16367;	;formula	C15H13ClN6OS
chebi:107521				N-(5-tert-butyl-3-isoxazolyl)-7-chloro-8-methyl-2-(2-pyridinyl)-4-quinolinecarboxamide		InChI=1S/C23H21ClN4O2/c1-13-16(24)9-8-14-15(11-18(26-21(13)14)17-7-5-6-10-25-17)22(29)27-20-12-19(30-28-20)23(2,3)4/h5-12H,1-4H3,(H,27,28,29)	420.892	C23H21ClN4O2	CC1=C(C=CC2=C1N=C(C=C2C(=O)NC3=NOC(=C3)C(C)(C)C)C4=CC=CC=N4)Cl	QKCWGPACWPETIE-UHFFFAOYSA-N				lincs	LSM-18877;	;formula	C23H21ClN4O2
chebi:59840				monoglyoxamide		monoglyoxamides		chebi:59838		
chebi:69688				pipercallosidine		InChI=1S/C18H25NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,19,20)/b8-6+	(2E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hept-2-enamide	C18H25NO3	PWLZXPUSJOUTMB-SOFGYWHQSA-N	303.397	C(/C=C/CCCCC=1C=C2C(=CC1)OCO2)(NCC(C)C)=O		chebi:51751		pmid	21973101	21158422;	;formula	C18H25NO3;	;reaxys	5587742
chebi:23399				coumarate		courmarate	C9H7O3		chebi:36091		formula	C9H7O3
chebi:99116				2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		VUOOERVJSWLFKU-GIVPXCGWSA-N	C22H33N3O5S	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCCN3CCCCC3	InChI=1S/C22H33N3O5S/c1-17-5-8-19(9-6-17)31(28,29)24-20-10-7-18(30-21(20)16-26)15-22(27)23-11-14-25-12-3-2-4-13-25/h5-10,18,20-21,24,26H,2-4,11-16H2,1H3,(H,23,27)/t18-,20+,21+/m1/s1	451.581		chebi:35358		lincs	LSM-10495;	;formula	C22H33N3O5S
chebi:112514				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide		WXHQIOUFBAEATF-VKJFTORMSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3CC3)[C@@H](C)CO	InChI=1S/C20H33N5O4/c1-14-10-24(15(2)12-26)19(27)5-4-8-25-17(9-21-22-25)13-29-18(14)11-23(3)20(28)16-6-7-16/h9,14-16,18,26H,4-8,10-13H2,1-3H3/t14-,15+,18+/m1/s1	C20H33N5O4	407.508		chebi:24995		lincs	LSM-23924;	;formula	C20H33N5O4
chebi:65715				cystodytin I		637.85060	CCCCCCCC\\C=C\\CCCCCCCC(=O)OC(CNC(=O)C(\\C)=C\\C)C1=CC(=O)c2nccc3c4ccccc4nc1c23	InChI=1S/C40H51N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-36(45)47-35(28-42-40(46)29(3)5-2)32-27-34(44)39-37-31(25-26-41-39)30-22-20-21-23-33(30)43-38(32)37/h5,12-13,20-23,25-27,35H,4,6-11,14-19,24,28H2,1-3H3,(H,42,46)/b13-12+,29-5+	C40H51N3O4	2-{[(2E)-2-methylbut-2-enoyl]amino}-1-(4-oxo-4H-pyrido[2,3,4-kl]acridin-6-yl)ethyl (9E)-octadec-9-enoate	FHZKLFIPDDMQDJ-CTYVZSGPSA-N		chebi:51751	chebi:51689	chebi:38481		chemspider	10473438;	;pmid	1812214;	;formula	C40H51N3O4
chebi:59379				alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc		C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@@H](O)[C@@H](O[C@@H](C)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@H]4[C@@H](O)[C@@H](O[C@@H](C)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4NC(C)=O)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O	[->2]-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-[1->]3	alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C96H161N3O67/c1-19-40(109)52(121)61(130)85(138-19)164-79-58(127)43(112)20(2)139-92(79)159-75-66(135)90(145-26(8)69(75)154-87-63(132)54(123)47(116)32(14-101)151-87)157-72-38(98-29(11)107)83(148-35(17-104)50(72)119)163-78-57(126)42(111)24(6)143-96(78)166-81-60(129)45(114)22(4)141-94(81)161-76-67(136)91(146-27(9)70(76)155-88-64(133)55(124)48(117)33(15-102)152-88)158-73-39(99-30(12)108)84(149-36(18-105)51(73)120)162-77-56(125)41(110)23(5)142-95(77)165-80-59(128)44(113)21(3)140-93(80)160-74-65(134)89(156-71-37(97-28(10)106)82(137)147-34(16-103)49(71)118)144-25(7)68(74)153-86-62(131)53(122)46(115)31(13-100)150-86/h19-27,31-96,100-105,109-137H,13-18H2,1-12H3,(H,97,106)(H,98,107)(H,99,108)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42-,43-,44-,45-,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68-,69-,70-,71+,72+,73+,74-,75-,76-,77+,78+,79+,80+,81+,82+,83-,84-,85-,86+,87+,88+,89-,90-,91-,92-,93-,94-,95-,96-/m0/s1	[->2][AB(E)CD]-[1->]3	Rhaalpha1-2Rhaalpha1-3(Glcalpha1-4)Rhaalpha1-3GlcNAcbeta1-2Rhaalpha1-2Rhaalpha1-3(Glcalpha1-4)Rhaalpha1-3GlcNAcbeta1-2Rhaalpha1-2Rhaalpha1-3(Glcalpha1-4)Rhaalpha1-3GlcNAcbeta	alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc	[AB(E)CD]3	6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	C96H161N3O67	2429.28540	AIBPKQGGGUHZAL-FNVCDFCISA-N	alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-[alpha-D-glucosyl-(1->4)]-alpha-L-rhamnosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->2)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-[alpha-D-glucosyl-(1->4)]-alpha-L-rhamnosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->2)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-[alpha-D-glucosyl-(1->4)]-alpha-L-rhamnosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucose				pmid	16424198	18621718;	;formula	C96H161N3O67
chebi:89599				PC(18:2(9Z,12Z)/18:1(11Z))		trimethyl(2-{[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium	PC(18:2w6/18:1w7)	PC(18:2/18:1)	InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,42H,6-13,15,18,21,23-41H2,1-5H3/b16-14-,19-17-,22-20-/t42-/m1/s1	Phosphatidylcholine(36:3)	Phosphatidylcholine(18:2/18:1)	GPCho(18:2/18:1)	GPCho(18:2w6/18:1w7)	PC(18:2n6/18:1n7)	Lecithin	GPCho(36:3)	PC aa C36:3	784.099	C44H82NO8P	YPAZQMWFRMHBBM-CLKMJQEKSA-N	PC(36:3)	Phosphatidylcholine(18:2w6/18:1w7)	GPCho(18:2n6/18:1n7)	1-Linoleoyl-2-vaccenoyl-sn-glycero-3-phosphocholine	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:2n6/18:1n7)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08136;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H82NO8P;	;pmid	24023812
chebi:124022				1-cyclohexyl-3-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C30H50N4O5	546.743	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C	VUABGABXFJSUSX-AMZZYFJHSA-N	InChI=1S/C30H50N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h14-15,17,21-24,28,35H,6-13,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22-,23-,28-/m0/s1		chebi:24995		lincs	LSM-35464;	;formula	C30H50N4O5
chebi:66891				5-nitro-o-toluidine		3-Nitro-6-methylaniline	C7H8N2O2	2-Methyl-5-nitro-benzeneamine	2-methyl-5-nitroaniline	Cc1ccc(cc1N)[N+]([O-])=O	2-Amino-4-nitrotoluene	2-Methyl-5-nitrobenzenamine	6-Methyl-3-nitroaniline	DSBIJCMXAIKKKI-UHFFFAOYSA-N	152.15060	5-Nitro-2-toluidine	4-Nitro-2-aminotoluene	InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3	o-amino-p-nitrotoluene	5-Nitro-o-toluidine	5-Nitro-2-methylaniline	1-Amino-2-methyl-5-nitrobenzene				cas	99-55-8;	;kegg	C16398;	;pmid	1650428;	;formula	C7H8N2O2;	;reaxys	879021
chebi:30928		chebi:25207	chebi:12824		meso-tartrate(2-)		(2R,3S)-2,3-dihydroxysuccinate	(2R,3S)-tartrate	FEWJPZIEWOKRBE-XIXRPRMCSA-L	erythrarate	O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O	(2R,3S)-2,3-dihydroxybutanedioate	C4H4O6	InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2+	148.07096		chebi:30929		beilstein	3906377;	;gmelin	326908;	;formula	C4H4O6
chebi:10435				beta-obscurine		beta-Obscurine	SIQKNJDHWYZFFT-IPJQOSJUSA-N	InChI=1S/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1	C17H24N2O	[H][C@]12CCCN(C)[C@]11C[C@H](C)C[C@H]2Cc2[nH]c(=O)ccc12	(1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.0(1,10).0(2,7)]heptadeca-2(7),3-dien-5-one	272.38534				cas	467-79-8;	;kegg	C09890;	;knapsack	C00001952	C00027934;	;formula	C17H24N2O
chebi:94702				1,3-dimethyl-7-(5-oxohexyl)purine-2,6-dione		278.308	XBEDAMVJWVPVDS-UHFFFAOYSA-N	CC(=O)CCCCN1C=NC2=C1C(=O)N(C(=O)N2C)C	InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2/h8H,4-7H2,1-3H3	C13H18N4O3				lincs	LSM-5748;	;formula	C13H18N4O3
chebi:71261				S-(2-hydroxyacyl)glutathione(1-)		S-(2-hydroxyacyl)glutathione	C12H17N3O8SR	[NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)C(O)[*])C(=O)NCC([O-])=O)C([O-])=O	S-(2-hydroxyacyl)glutathione anion				pmid	4745654	4200890;	;formula	C12H17N3O8SR
chebi:48291		chebi:16071	chebi:38022	chebi:11890	chebi:1667	chebi:39945		(R)-3-sulfolactic acid		(2R)-3-Sulfolactate	O[C@@H](CS(O)(=O)=O)C(O)=O	(2R)-3-SULFOLACTIC ACID	C3H6O6S	InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1	(2R)-2-hydroxy-3-sulfopropanoic acid	CQQGIWJSICOUON-REOHCLBHSA-N	170.14100	(2R)-2-hydroxy-3-sulfopropanoate		chebi:38023		beilstein	5506152;	;pdbechem	3SL;	;kegg	C11537;	;pmid	20150239;	;formula	170.14100	C3H6O6S
chebi:9169				sisomycin		Rickamicin	Sissomicin	URWAJWIAIPFPJE-YFMIWBNJSA-N	InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1	Antibiotic 6640	Dehydrogentamicin Cla	O-2,6-Diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1-4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6))-2-deoxy-D-streptamine	CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@@H]1O	447.52658	Sisomicin	C19H37N5O7	(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yloxy]-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside				cas	32385-11-8;	;kegg	C00494	D02544;	;formula	C19H37N5O7
chebi:111248				N-[1-(5-nitro-2-tetrazolyl)propan-2-ylideneamino]-4-pyridinecarboxamide		290.239	CC(=NNC(=O)C1=CC=NC=C1)CN2N=C(N=N2)[N+](=O)[O-]	VKDQBTIDWVLPQP-UHFFFAOYSA-N	C10H10N8O3	InChI=1S/C10H10N8O3/c1-7(6-17-15-10(14-16-17)18(20)21)12-13-9(19)8-2-4-11-5-3-8/h2-5H,6H2,1H3,(H,13,19)		chebi:26420	chebi:33859		lincs	LSM-22704;	;formula	C10H10N8O3
chebi:7870				Oxyresveratrol		PDHAOJSHSJQANO-OWOJBTEDSA-N	InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1+	244.243	Oc1ccc(\\C=C\\c2cc(O)cc(O)c2)c(O)c1	Oxyresveratrol	C14H12O4				cas	29700-22-9;	;kegg	C10273;	;knapsack	C00002893;	;formula	C14H12O4
chebi:117196				N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]acetamide		COC1=CC=CC=C1N2C(=O)C3=C(CCS3)N=C2SCC(=O)NC4=CC5=C(C=C4)OCO5	OVTRWWAFZIYZGF-UHFFFAOYSA-N	469.536	C22H19N3O5S2	InChI=1S/C22H19N3O5S2/c1-28-16-5-3-2-4-15(16)25-21(27)20-14(8-9-31-20)24-22(25)32-11-19(26)23-13-6-7-17-18(10-13)30-12-29-17/h2-7,10H,8-9,11-12H2,1H3,(H,23,26)				lincs	LSM-28645;	;formula	C22H19N3O5S2
chebi:75928				(S)-2-hydroxypalmitate		JGHSBPIZNUXPLA-HNNXBMFYSA-M	(2S)-2-hydroxyhexadecanoate	(S)-2-hydroxyhexadecanoate	CCCCCCCCCCCCCC[C@H](O)C([O-])=O	271.41550	C16H31O3	InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1/t15-/m0/s1		chebi:65097		formula	C16H31O3
chebi:90939				ixazomib citrate		517.122	C20H23BCl2N2O9	InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-19(32)20(34-21,7-16(27)28)8-17(29)30)25-15(26)9-24-18(31)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,31)(H,25,26)(H,27,28)(H,29,30)/t14-/m0/s1	MLN9708	MBOMYENWWXQSNW-AWEZNQCLSA-N	MLN 9708	2,2'-{2-[(1R)-1-{[N-(2,5-dichlorobenzoyl)glycyl]amino}-3-methylbutyl]-5-oxo-1,3,2-dioxaborolane-4,4-diyl}diacetic acid	NINLARO	C(NCC(N[C@@H](CC(C)C)B1OC(C(O1)(CC(=O)O)CC(=O)O)=O)=O)(C2=CC(=CC=C2Cl)Cl)=O		chebi:36145	chebi:23697	chebi:22702		wikipedia	Ixazomib;	;kegg	D10131;	;formula	C20H23BCl2N2O9;	;cas	1239908-20-3;	;pmid	25325301	24292417	24920586	24486586	24285522	25935605	25832873	25613668	25302026	26275080	24737138	24086952	26565697	24904120;	;reaxys	27723083
chebi:114841				2-[(5,6-dimethyl-4-oxo-3-phenyl-2-thieno[2,3-d]pyrimidinyl)thio]-N-(2-furanylmethyl)acetamide		C21H19N3O3S2	425.527	CC1=C(SC2=C1C(=O)N(C(=N2)SCC(=O)NCC3=CC=CO3)C4=CC=CC=C4)C	FEUMYZAQYLDEPS-UHFFFAOYSA-N	InChI=1S/C21H19N3O3S2/c1-13-14(2)29-19-18(13)20(26)24(15-7-4-3-5-8-15)21(23-19)28-12-17(25)22-11-16-9-6-10-27-16/h3-10H,11-12H2,1-2H3,(H,22,25)				lincs	LSM-26303;	;formula	C21H19N3O3S2
chebi:126388				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC	InChI=1S/C37H54N4O7/c1-25-22-41(26(2)24-42)36(44)32-21-30(38-35(43)28-12-7-6-8-13-28)16-19-33(32)48-27(3)11-9-10-20-47-34(25)23-40(4)37(45)39-29-14-17-31(46-5)18-15-29/h14-19,21,25-28,34,42H,6-13,20,22-24H2,1-5H3,(H,38,43)(H,39,45)/t25-,26+,27+,34+/m1/s1	666.849	C37H54N4O7	SSDPHNXAXFTDFA-IAYPMUAMSA-N		chebi:24995		lincs	LSM-37953;	;formula	C37H54N4O7
chebi:126858				3-[4-[(6S,7R,8R)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]-N,N-dimethylbenzamide		461.554	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5CCC5	InChI=1S/C27H31N3O4/c1-28(2)26(33)21-8-4-7-20(13-21)17-9-11-18(12-10-17)25-22-14-29(27(34)19-5-3-6-19)15-24(32)30(22)23(25)16-31/h4,7-13,19,22-23,25,31H,3,5-6,14-16H2,1-2H3/t22-,23+,25-/m1/s1	NXDZZIAGJJMBGZ-GIFXNVAJSA-N	C27H31N3O4				lincs	LSM-38421;	;formula	C27H31N3O4
chebi:35307				epoxycarotenol		epoxycarotenols	epoxycarotenoid		chebi:23043		formula	
chebi:106				(-)-Ormosanine		(-)-Ormosanine	InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16?,17+,18+,19+,20+/m0/s1	317.513	C20H35N3	YUKCLPPRYNXRAF-HNKURNSESA-N	C1CCC(NC1)[C@]12C[C@@H](C[C@@H]3CCCN[C@@H]13)[C@H]1CCCCN1C2				cas	5001-21-8;	;kegg	C10777;	;knapsack	C00002230;	;formula	C20H35N3
chebi:96459				LSM-7838		InChI=1S/C30H36N2O4S/c1-23-19-32(24(2)22-33)37(34,35)30-17-16-26(15-14-25-10-6-4-7-11-25)18-28(30)36-29(23)21-31(3)20-27-12-8-5-9-13-27/h4-18,23-24,29,33H,19-22H2,1-3H3/t23-,24-,29-/m1/s1	PPFWZCPDKUHMOP-NDDXJGTKSA-N	C30H36N2O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO	520.685				lincs	LSM-7838;	;formula	C30H36N2O4S
chebi:124295				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-thiophenesulfonamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CS3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	612.591	AATIEZKZMFDISZ-QJMRKGMQSA-N	InChI=1S/C27H31Cl2N3O5S2/c1-17-13-32(18(2)16-33)27(34)21-12-20(30-39(35,36)26-5-4-10-38-26)7-9-24(21)37-25(17)15-31(3)14-19-6-8-22(28)23(29)11-19/h4-12,17-18,25,30,33H,13-16H2,1-3H3/t17-,18-,25-/m1/s1	C27H31Cl2N3O5S2		chebi:35358		lincs	LSM-35737;	;formula	C27H31Cl2N3O5S2
chebi:30948				tetrafluoroferrate(1-)		InChI=1S/4FH.Fe/h4*1H;/q;;;;+3/p-4	tetrafluoridoferrate(III)	[FeF4](-)	F[Fe-](F)(F)F	131.83861	F4Fe	tetrafluoroferrate(1-)	tetrafluoridoferrate(1-)	OGEWMDIZALTOSM-UHFFFAOYSA-J				gmelin	68713;	;formula	F4Fe;	;molbase	1141
chebi:80054				Nostocyclopeptide A2		OYHPNVXZUBWKJE-ZYAMHZMNSA-N	InChI=1S/C40H54N8O9/c1-4-24(3)35-39(56)46-31(22-49)40(57)48-21-23(2)16-32(48)38(55)44-27(17-25-8-6-5-7-9-25)19-42-30(18-26-10-12-28(50)13-11-26)36(53)43-20-34(52)45-29(37(54)47-35)14-15-33(41)51/h5-13,19,23-24,27,29-32,35,49-50H,4,14-18,20-22H2,1-3H3,(H2,41,51)(H,43,53)(H,44,55)(H,45,52)(H,46,56)(H,47,54)/b42-19+/t23-,24-,27-,29+,30-,31-,32-,35-/m0/s1	790.90500	CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)\\N=C\\[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)NC1=O	C40H54N8O9		chebi:23449		kegg	C15724;	;formula	C40H54N8O9
chebi:16493		chebi:11254	chebi:622		1-deoxy-D-xylulose 5-phosphate		C5H11O7P	CC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O	AJPADPZSRRUGHI-RFZPGFLSSA-N	1-Deoxy-D-xylulose 5-phosphate	InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/t4-,5-/m1/s1	(2R,3S)-2,3-dihydroxy-4-oxopentyl dihydrogen phosphate	214.11040				drugbank	DB02496;	;pdbechem	DXP;	;kegg	C11437;	;knapsack	C00007292;	;formula	C5H11O7P
chebi:76192				quadrangularin A		InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-27,29-34H/b23-9-/t26-,27+/m1/s1	BIQMSWPBPAKGSE-PBSLAQMISA-N	C28H22O6	454.47070	(1E,2R,3R)-2-(3,5-dihydroxyphenyl)-1-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)-2,3-dihydro-1H-indene-4,6-diol	Oc1ccc(\\C=C2/[C@H]([C@@H](c3c2cc(O)cc3O)c2ccc(O)cc2)c2cc(O)cc(O)c2)cc1				wikipedia	Quadrangularin_A;	;pmid	17382336	23566915	17051632	21510709	17497424;	;formula	C28H22O6;	;reaxys	8370734
chebi:116905				3-[(2-fluorophenyl)methyl]-5-[[1-(4-fluorophenyl)-2-pyrrolyl]methylidene]imidazolidine-2,4-dione		NRSLCMVONQCYGR-UHFFFAOYSA-N	379.360	InChI=1S/C21H15F2N3O2/c22-15-7-9-16(10-8-15)25-11-3-5-17(25)12-19-20(27)26(21(28)24-19)13-14-4-1-2-6-18(14)23/h1-12H,13H2,(H,24,28)	C21H15F2N3O2	C1=CC=C(C(=C1)CN2C(=O)C(=CC3=CC=CN3C4=CC=C(C=C4)F)NC2=O)F				lincs	LSM-28356;	;formula	C21H15F2N3O2
chebi:62893				allyl-UTP		InChI=1S/C12H19N2O15P3/c1-2-5-25-30(19,20)28-32(23,24)29-31(21,22)26-6-7-9(16)10(17)11(27-7)14-4-3-8(15)13-12(14)18/h2-4,7,9-11,16-17H,1,5-6H2,(H,19,20)(H,21,22)(H,23,24)(H,13,15,18)/t7-,9-,10-,11-/m1/s1	allyl uridine-triphosphate	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OCC=C)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	524.20490	uridine 5'-(P(3)-prop-2-en-1-yl trihydrogen triphosphate)	C12H19N2O15P3	NNJDYOFGDCPDIN-QCNRFFRDSA-N				pmid	7753173;	;formula	C12H19N2O15P3;	;reaxys	14952027
chebi:97948				N-[(2S,4aR,12aR)-2-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide		UWMJOJNRDSZDAZ-MFOYMVSRSA-N	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6	InChI=1S/C34H36F2N4O5/c1-39-29-11-9-25(17-32(41)37-24-13-14-40(19-24)18-21-5-3-2-4-6-21)45-31(29)20-44-30-12-8-23(16-26(30)34(39)43)38-33(42)22-7-10-27(35)28(36)15-22/h2-8,10,12,15-16,24-25,29,31H,9,11,13-14,17-20H2,1H3,(H,37,41)(H,38,42)/t24-,25+,29-,31+/m1/s1	C34H36F2N4O5	618.672				lincs	LSM-9327;	;formula	C34H36F2N4O5
chebi:29405				trioxidosulfate(.1-)		trioxidosulfate(.1-)	InChI=1S/HO3S/c1-4(2)3/h(H,1,2)/p-1	[O]S([O-])=O	XPRXJFAFJFZWTC-UHFFFAOYSA-M	O3S	[SO3](.-)	80.06420				formula	O3S
chebi:48114				1,2,3-trinitrobenzene		C6H3N3O6	[O-][N+](=O)c1cccc(c1[N+]([O-])=O)[N+]([O-])=O	1,2,3-trinitrobenzene	InChI=1S/C6H3N3O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H	ONOWMDPHGJEBAZ-UHFFFAOYSA-N	213.10450	1,2,3-Trinitrobenzol		chebi:48110		cas	603-13-4;	;beilstein	1984193;	;formula	C6H3N3O6
chebi:93853				8-methoxy-3-(phenylmethyl)pyrimido[2,1-b][1,3]benzothiazole-2,4-dione		InChI=1S/C18H14N2O3S/c1-23-12-7-8-14-15(10-12)24-18-19-16(21)13(17(22)20(14)18)9-11-5-3-2-4-6-11/h2-8,10,13H,9H2,1H3	TZLQDAXJSITRIB-UHFFFAOYSA-N	COC1=CC2=C(C=C1)N3C(=O)C(C(=O)N=C3S2)CC4=CC=CC=C4	338.382	C18H14N2O3S				lincs	LSM-4414;	;formula	C18H14N2O3S
chebi:49883		chebi:21139	chebi:49880		tetra-mu3-sulfido-tetrairon		IRON/SULFUR CLUSTER	Fe4S4	InChI=1S/4Fe.4S/q4*-1;4*+1	[S+]12[Fe-]3[S+]4[Fe-]1[S+]1[Fe-]2[S+]3[Fe-]41	[Fe4S4] cluster	tetra-mu3-sulfido-tetrairon	[Fe4S4]	[4Fe-4S] cluster	VGDWTWWMYPIWQM-UHFFFAOYSA-N	351.64000				pdbechem	SF4;	;reaxys	16254399;	;formula	Fe4S4;	;come	MOL000131
chebi:65076				neamine(4+)		(1R,2R,3S,4R,6S)-4,6-diazaniumyl-2,3-dihydroxycyclohexyl 2,6-diazaniumyl-2,6-dideoxy-alpha-D-glucopyranoside	neaminium(4+)	InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/p+4/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1	SYJXFKPQNSDJLI-HKEUSBCWSA-R	[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O	neamine	C12H30N4O6	neaminium tetracation	326.38980				pmid	17206729;	;formula	C12H30N4O6
chebi:126369				(6S,7S,8S)-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		RBGWWDWZZPGPAM-XPNTWCBSSA-N	432.448	InChI=1S/C24H21FN4O3/c25-18-3-1-2-17(10-18)15-4-6-16(7-5-15)23-20-12-28(13-22(31)29(20)21(23)14-30)24(32)19-11-26-8-9-27-19/h1-11,20-21,23,30H,12-14H2/t20-,21-,23+/m1/s1	C24H21FN4O3	C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)C3=NC=CN=C3)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F				lincs	LSM-37934;	;formula	C24H21FN4O3
chebi:124833				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		599.602	CEYHIDAYCYBVJJ-UYXZNNOOSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	InChI=1S/C30H32F3N5O5/c1-18-15-38(19(2)17-39)28(41)24-14-23(35-27(40)20-10-12-34-13-11-20)8-9-25(24)43-26(18)16-37(3)29(42)36-22-6-4-21(5-7-22)30(31,32)33/h4-14,18-19,26,39H,15-17H2,1-3H3,(H,35,40)(H,36,42)/t18-,19+,26-/m1/s1	C30H32F3N5O5				lincs	LSM-36275;	;formula	C30H32F3N5O5
chebi:85135				formononetin 7-O-rutinoside		ZSCRYAYQFLBRDF-ZUTPBCDKSA-N	576.54590	COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1=O	C28H32O13	3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	Derriscanoside A	InChI=1S/C28H32O13/c1-12-20(29)23(32)25(34)27(39-12)38-11-19-22(31)24(33)26(35)28(41-19)40-15-7-8-16-18(9-15)37-10-17(21(16)30)13-3-5-14(36-2)6-4-13/h3-10,12,19-20,22-29,31-35H,11H2,1-2H3/t12-,19+,20-,22+,23+,24-,25+,26+,27+,28+/m0/s1	4'-methoxyisoflavone-7-O-[alpha-L-rhamnopyranosyl(1->6)]-beta-D-glucopyranoside		chebi:38756		knapsack	C00010081;	;formula	C28H32O13;	;reaxys	22934669
chebi:69712				Euphorbiaproliferin A, (rel)-		InChI=1S/C39H56O15/c1-14-27(44)50-30-28-31(49-22(7)41)38-18-47-37(13,29(38)25(35(10,11)52-23(8)42)15-16-26(38)48-21(6)40)34(51-32(45)19(2)3)39(28,53-24(9)43)17-36(30,12)54-33(46)20(4)5/h15-16,19-20,25-26,28-31,34H,14,17-18H2,1-13H3/t25-,26+,28+,29-,30+,31+,34+,36+,37+,38+,39+/m0/s1	764.85290	C39H56O15	rel-2alpha,14alpha-di-O-isobutyryl-3beta-O-propionyl-5alpha,7beta,10,15beta-tetra-O-acetyl-10,18-dihydromyrsinol	[H][C@]12[C@@H](OC(=O)CC)[C@@](C)(C[C@]1(OC(C)=O)[C@H](OC(=O)C(C)C)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O)[C@@H]2OC(C)=O)OC(=O)C(C)C	SKVOKCRGVKYGQI-RHCYJGMYSA-N				pmid	21928782;	;formula	C39H56O15
chebi:120007				N'-(4-phenyl-2-thiazolyl)-N-(2-pyridinylmethyl)oxamide		C17H14N4O2S	XXMMONHXVMMSHK-UHFFFAOYSA-N	InChI=1S/C17H14N4O2S/c22-15(19-10-13-8-4-5-9-18-13)16(23)21-17-20-14(11-24-17)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,19,22)(H,20,21,23)	338.385	C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C(=O)NCC3=CC=CC=N3		chebi:22475		lincs	LSM-31450;	;formula	C17H14N4O2S
chebi:38392				(9Z,11E,14Z)-octadeca-9,11,14-trienoate		(9Z,11E,14Z)-octadeca-9,11,14-trienoate	277.42166	CCC\\C=C/C\\C=C\\C=C/CCCCCCCC([O-])=O	C18H29O2	STPHBDZEVRWTQO-IEQSJTAGSA-M	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)/p-1/b5-4-,8-7+,10-9-		chebi:38391		formula	C18H29O2
chebi:82105				Bromophos-ethyl		CCOP(=S)(OCC)Oc1cc(Cl)c(Br)cc1Cl	394.04900	KWGUFOITWDSNQY-UHFFFAOYSA-N	C10H12BrCl2O3PS	InChI=1S/C10H12BrCl2O3PS/c1-3-14-17(18,15-4-2)16-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3				cas	4824-78-6;	;kegg	C18966;	;formula	C10H12BrCl2O3PS
chebi:104860				4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		622.720	C32H45F3N4O5	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	CWMFJYTZROJEEY-UITIVDIESA-N	InChI=1S/C32H45F3N4O5/c1-22-18-39(23(2)21-40)31(42)27-17-26(37-30(41)10-13-32(33,34)35)8-9-28(27)44-24(3)7-5-6-16-43-29(22)20-38(4)19-25-11-14-36-15-12-25/h8-9,11-12,14-15,17,22-24,29,40H,5-7,10,13,16,18-21H2,1-4H3,(H,37,41)/t22-,23-,24-,29-/m0/s1		chebi:24995		lincs	LSM-16223;	;formula	C32H45F3N4O5
chebi:103277				LSM-14621		InChI=1S/C27H33N3O5/c1-3-6-18-9-10-22-24-20(16-29(22)26(18)32)21(17-31)25(27(33)28-11-13-35-14-12-28)30(24)15-19-7-4-5-8-23(19)34-2/h3-10,20-21,24-25,31H,11-17H2,1-2H3/t20-,21-,24+,25-/m0/s1	CC=CC1=CC=C2[C@H]3[C@@H](CN2C1=O)[C@@H]([C@H](N3CC4=CC=CC=C4OC)C(=O)N5CCOCC5)CO	KLSOMJQHNGKNNV-MHOPESGUSA-N	C27H33N3O5	479.569		chebi:22475		lincs	LSM-14621;	;formula	C27H33N3O5
chebi:75286				methyltrioctylammonium chloride		Tricaprylyl methyl ammonium chloride	[Cl-].CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC	C25H54ClN	N-methyl-N,N-dioctyl-1-octanaminium chloride	XKBGEWXEAPTVCK-UHFFFAOYSA-M	InChI=1S/C25H54N.ClH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;/h5-25H2,1-4H3;1H/q+1;/p-1	Methyltricaprylylammonium chloride	Trioctylmethylammonium chloride	404.15600	Tricaprylmethylammonium chloride	Aliquat 336	Trioctylmonomethylammonium chloride				wikipedia	Aliquat_336;	;cas	5137-55-3;	;pmid	18961585	18960803	18583038;	;formula	C25H54ClN;	;reaxys	4039255
chebi:108402				N-cycloheptyl-1-hydroxy-3-oxo-2-propyl-1H-isoindole-5-carboxamide		330.422	C19H26N2O3	LTLRHXMASFZIIK-UHFFFAOYSA-N	CCCN1C(C2=C(C1=O)C=C(C=C2)C(=O)NC3CCCCCC3)O	InChI=1S/C19H26N2O3/c1-2-11-21-18(23)15-10-9-13(12-16(15)19(21)24)17(22)20-14-7-5-3-4-6-8-14/h9-10,12,14,18,23H,2-8,11H2,1H3,(H,20,22)				lincs	LSM-19778;	;formula	C19H26N2O3
chebi:124925				4-[4-(5,5-dimethyl-4H-thiazol-2-yl)-1-piperazinyl]-6-propylthieno[2,3-d]pyrimidine		SRQYLNYQAPCPIR-UHFFFAOYSA-N	375.557	InChI=1S/C18H25N5S2/c1-4-5-13-10-14-15(20-12-21-16(14)24-13)22-6-8-23(9-7-22)17-19-11-18(2,3)25-17/h10,12H,4-9,11H2,1-3H3	CCCC1=CC2=C(N=CN=C2S1)N3CCN(CC3)C4=NCC(S4)(C)C	C18H25N5S2				lincs	LSM-36369;	;formula	C18H25N5S2
chebi:86786				lignin cw compound-253		504.142032348	C28H24O9	CC(=O)OC1=CC=C(C=C1)C(=O)OC/C=C/C=2C=CC(=C(C2)OC)OC(C3=CC=C(C=C3)OC(C)=O)=O	XAOZSZLDRRQFRZ-SNAWJCMRSA-N	InChI=1S/C28H24O9/c1-18(29)35-23-11-7-21(8-12-23)27(31)34-16-4-5-20-6-15-25(26(17-20)33-3)37-28(32)22-9-13-24(14-10-22)36-19(2)30/h4-15,17H,16H2,1-3H3/b5-4+				formula	C28H24O9
chebi:6383				Lasiodine A		C39H49N5O7	HXLYZPGZSZWTSW-ISFPBDNKSA-N	699.837	Lasiodine A	InChI=1S/C39H49N5O7/c1-24(2)30(42-38(49)33(44(6)7)34(46)27-14-10-8-11-15-27)37(48)43-32(36(47)41-23-22-26-18-20-29(45)21-19-26)35(28-16-12-9-13-17-28)51-39(50)31(40-5)25(3)4/h8-23,25,31-35,40,45-46H,1-7H3,(H,41,47)(H,42,49)(H,43,48)/b23-22-/t31-,32+,33+,34-,35-/m0/s1	CN[C@@H](C(C)C)C(=O)O[C@H]([C@@H](NC(=O)C(NC(=O)[C@@H]([C@@H](O)c1ccccc1)N(C)C)=C(C)C)C(=O)N\\C=C/c1ccc(O)cc1)c1ccccc1		chebi:23643		cas	22326-90-5;	;kegg	C10008;	;knapsack	C00002003;	;formula	C39H49N5O7
chebi:82635				4-nitrophenyl acetate		InChI=1S/C8H7NO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3	4-nitrophenyl acetate	QAUUDNIGJSLPSX-UHFFFAOYSA-N	p-acetoxynitrobenzene	p-nitrophenol acetate	181.14550	Acetic acid p-nitrophenyl ester	C8H7NO4	CC(=O)Oc1ccc(cc1)[N+]([O-])=O	p-nitrophenyl acetate	4-O2NC6H4OAc		chebi:47622		cas	830-03-5;	;metacyc	P-NITROPHENYL-ACETATE;	;pmid	241394	22771811	3090030	3197397	1009629	3732285	3800952	10220579	16539529	19104860;	;formula	C8H7NO4;	;reaxys	515874
chebi:59612				5-hydroxydiclofenac		{2-[(2,6-dichlorophenyl)amino]-5-hydroxyphenyl}acetic acid	5-hydroxy diclofenac	5-OH DCF	312.14800	2-[(2,6-Dichloroanilino)-5-hydroxyphenyl]acetic acid	C14H11Cl2NO3	InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20)	OC(=O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl	VNQURRWYKFZKJZ-UHFFFAOYSA-N		chebi:23697	chebi:25384		beilstein	4199419;	;cas	69002-84-2;	;pmid	2118185	7479564	9862754	15265128	14609740	10027801	18800545	15139759	10027798	9114978	10449188	18548238	23208430	17123753	12734606;	;formula	C14H11Cl2NO3;	;reaxys	4199419
chebi:28781		chebi:19045	chebi:628		1-S-hexadecyl-2-O-[hexadecyl(hydroxy)phosphoryl]-1-thio-sn-glycero-3-phosphocholine		C40H86NO7P2S	1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCCSC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OP(O)(=O)CCCCCCCCCCCCCCCC	InChI=1S/C40H85NO7P2S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-49(42,43)48-40(38-47-50(44,45)46-35-34-41(3,4)5)39-51-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3,(H-,42,43,44,45)/p+1/t40-/m0/s1	QPCQVOLQSLKQHW-FAIXQHPJSA-O	(7S)-7-[(hexadecylsulfanyl)methyl]-4,9-dihydroxy-N,N,N-trimethyl-3,5,8-trioxa-4,9-diphosphapentacosan-1-aminium 4,9-dioxide	787.12600		chebi:36701		kegg	C04862;	;formula	C40H86NO7P2S
chebi:80580				Codeine-6-glucuronide		Glucopyranosiduronic acid, codeine, b-D- (6CI)	(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),15-tetraen-14-yl]oxy}oxane-2-carboxylic acid	COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@@H]5Oc1c2[C@]45CCN3C	InChI=1S/C24H29NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3-6,11-12,14,16-18,20-21,23,26-28H,7-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23+,24-/m0/s1	475.48840	CRWVOYRJXPDBPM-HSCJLHHPSA-N	C16577	Morphinan, 7,8-didehydro-4,5a-epoxy-6a-(b-D-glucopyranuronosyloxy)-3-methoxy-17-methyl- (8CI)	Glucopyranosiduronicacid, 7,8-didehydro-4,5a-epoxy-3-methoxy-17-methylmorphinan-6a-yl, b-D- (8CI)	Codeine glucuronide	C24H29NO9				wikipedia	Codeine-6-glucuronide;	;kegg	C16577;	;hmdb	HMDB60464;	;formula	C24H29NO9;	;cas	20736-11-2;	;pmid	20484152	16258895	21447597	11092114	9448068	15102399
chebi:73006				1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion		RPJZYOHZALDGKI-DIPNUNPCSA-N	2-ammonioethyl (2R)-3-(palmitoyloxy)-2-(stearoyloxy)propyl phosphate	2-azaniumylethyl (2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl phosphate	PE(16:0/18:0)	C39H78NO8P	[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC	InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1	1-palmitoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine zwitterion	1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine	720.01230		chebi:71718		formula	C39H78NO8P
chebi:70242				26-Deoxyactein		GCMGJWLOGKSUGX-RBKCHLQLSA-N	[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22C[C@@H](OC(C)=O)[C@]4(C)[C@@]5([H])[C@H](C)C[C@]6(OC[C@@]7(C)O[C@@]67[H])O[C@@]5([H])C[C@@]4(C)[C@]2([H])CC[C@@]3([H])C1(C)C	InChI=1S/C37H56O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h18,20-30,39-41H,8-17H2,1-7H3/t18-,20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,32+,33-,34-,35-,36+,37+/m1/s1	C37H56O10	660.83450				pmid	21082802;	;formula	C37H56O10
chebi:88737				PC(22:1(13Z)/20:0)		GHUGFCZMTRWVKH-RURDTVAGSA-N	Phosphatidylcholine(42:1)	C50H98NO8P	1-Erucoyl-2-arachidonyl-sn-glycero-3-phosphocholine	Lecithin	Phosphatidylcholine(22:1w9/20:0)	PC(22:1/20:0)	InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h20,22,48H,6-19,21,23-47H2,1-5H3/b22-20-/t48-/m1/s1	GPCho(22:1w9/20:0)	Phosphatidylcholine(22:1/20:0)	872.291	GPCho(42:1)	PC(22:1w9/20:0)	PC(42:1)	(2-{[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-(icosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	PC(22:1n9/20:0)	GPCho(22:1n9/20:0)	PC aa C42:1	Phosphatidylcholine(22:1n9/20:0)	GPCho(22:1/20:0)	C([C@@](COC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08569;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H98NO8P
chebi:87995				beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-GlcpNAc		1155.068	InChI=1S/C44H74N4O31/c1-11(54)45-21-31(64)35(18(8-52)70-39(21)68)76-44-34(67)38(79-42-23(47-13(3)56)30(63)26(59)16(6-50)72-42)28(61)20(75-44)10-69-40-24(48-14(4)57)32(65)36(19(9-53)74-40)77-43-33(66)37(27(60)17(7-51)73-43)78-41-22(46-12(2)55)29(62)25(58)15(5-49)71-41/h15-44,49-53,58-68H,5-10H2,1-4H3,(H,45,54)(H,46,55)(H,47,56)(H,48,57)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39?,40-,41+,42+,43+,44+/m1/s1	C44H74N4O31	GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-6(GlcNAcbeta1-3)Galbeta1-4GlcNAc	LEDNAUNJGPHZDO-NFFROXDMSA-N	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)OC[C@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)O)O[C@H]6[C@@H]([C@H](C(O[C@@H]6CO)O)NC(C)=O)O)NC(C)=O)O)O	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-[beta-D-GlcNAc-(1->3)]-beta-D-Gal-(1->4)-D-GlcNAc	N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine	GlcNAcb1-3Galb1-4GlcNAcb1-6(GlcNAcb1-3)Galb1-4GlcNAc				pmid	25568069;	;formula	C44H74N4O31
chebi:96931				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-phenylbenzenesulfonamide		C28H37N5O5S	InChI=1S/C28H37N5O5S/c1-21-16-33(22(2)19-34)28(35)10-7-15-32-17-25(29-30-32)20-38-27(21)18-31(3)39(36,37)26-13-11-24(12-14-26)23-8-5-4-6-9-23/h4-6,8-9,11-14,17,21-22,27,34H,7,10,15-16,18-20H2,1-3H3/t21-,22+,27+/m0/s1	KKXDONJUIJKAIN-OREGWCPLSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)N=N2)[C@H](C)CO	555.691		chebi:24995		lincs	LSM-8310;	;formula	C28H37N5O5S
chebi:73218				1-hexadecanoyl-sn-glycero-3-phospho-D-myo-inositol		UOXRPRZMAROFPH-OAOCPRPWSA-N	CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	1-palmitoylglycerophosphoinositol	InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)35-16-18(26)17-36-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/t18-,20-,21-,22+,23-,24-,25-/m1/s1	(2R)-2-hydroxy-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl hexadecanoate	PI(16:0/0:0)	C25H49O12P	1-palmitoyl-sn--glycero-3-phospho-D-myo-inositol	572.62310	1-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)		chebi:64930		hmdb	HMDB61695;	;reaxys	9681434;	;formula	C25H49O12P;	;lipid_maps_instance	LMGP06050002
chebi:68538				N-desmethylenzalutamide		4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl}-2-fluorobenzamide	N-desmethyl enzalutamide	C20H14F4N4O2S	JSFOGZGIBIQRPU-UHFFFAOYSA-N	InChI=1S/C20H14F4N4O2S/c1-19(2)17(30)27(11-4-3-10(9-25)14(7-11)20(22,23)24)18(31)28(19)12-5-6-13(16(26)29)15(21)8-12/h3-8H,1-2H3,(H2,26,29)	450.40900	CC1(C)N(C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F)c1ccc(C(N)=O)c(F)c1		chebi:18379	chebi:22702		reaxys	20830878;	;formula	C20H14F4N4O2S
chebi:129253				1-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		InChI=1S/C41H52N4O6/c1-28-24-45(29(2)27-46)40(47)36-23-33(42-41(48)43-37-15-10-13-32-12-6-7-14-35(32)37)18-21-38(36)51-30(3)11-8-9-22-50-39(28)26-44(4)25-31-16-19-34(49-5)20-17-31/h6-7,10,12-21,23,28-30,39,46H,8-9,11,22,24-27H2,1-5H3,(H2,42,43,48)/t28-,29-,30-,39+/m0/s1	C41H52N4O6	KGUBXXXSQYSQMA-BOTYAZHASA-N	696.876	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5=CC=C(C=C5)OC		chebi:24995		lincs	LSM-40804;	;formula	C41H52N4O6
chebi:67914				euscaphic acid		OXVUXGFZHDKYLS-QUFHAEKXSA-N	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O	Jacarandic acid	C30H48O5	Tormentic acid	488.69910	(2alpha,3alpha)-2,3,19-trihydroxyurs-12-en-28-oic acid	InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,23-,26+,27-,28-,29-,30+/m1/s1		chebi:35868		kegg	C17890;	;hmdb	HMDB36651;	;formula	C30H48O5;	;cas	53155-25-2;	;reaxys	4912896;	;knapsack	C00019491;	;pmid	21384845
chebi:121159				5-(4-bromophenyl)-N,N-diethyl-3-isoxazolecarboxamide		RGPBBNVHNWQLRB-UHFFFAOYSA-N	InChI=1S/C14H15BrN2O2/c1-3-17(4-2)14(18)12-9-13(19-16-12)10-5-7-11(15)8-6-10/h5-9H,3-4H2,1-2H3	323.185	C14H15BrN2O2	CCN(CC)C(=O)C1=NOC(=C1)C2=CC=C(C=C2)Br				lincs	LSM-32602;	;formula	C14H15BrN2O2
chebi:41929				2-deoxy-5-O-phosphono-beta-L-ribofuranosylcytosine		InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m1/s1	307.19724	C9H14N3O7P	4-amino-1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)pyrimidin-2(1H)-one	NCMVOABPESMRCP-CHKWXVPMSA-N	[H]O[C@]1([H])C([H])([H])[C@]([H])(O[C@@]1([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])c([H])c(nc1=O)N([H])[H]	2'-DEOXY-L-RIBO-FURANOSYL CYTOSINE-5'-MONOPHOSPHATE		chebi:36995		pdbechem	DFC;	;formula	C9H14N3O7P
chebi:105341				N-(2,4-dimethylphenyl)-4-(phenylmethyl)-1-piperazinecarbothioamide		CC1=CC(=C(C=C1)NC(=S)N2CCN(CC2)CC3=CC=CC=C3)C	InChI=1S/C20H25N3S/c1-16-8-9-19(17(2)14-16)21-20(24)23-12-10-22(11-13-23)15-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3,(H,21,24)	339.499	BUBMOMNOVFVHTB-UHFFFAOYSA-N	C20H25N3S				lincs	LSM-16704;	;formula	C20H25N3S
chebi:113529				8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxo-2-benzo[b][1,4]benzodioxepincarboxylic acid methyl ester		413.206	RCLFRVZNHRFQGE-UHFFFAOYSA-N	InChI=1S/C18H14Cl2O7/c1-5-9-16(11(20)13(22)10(5)19)26-14-6(2)8(17(23)25-4)12(21)7(3)15(14)27-18(9)24/h21-22H,1-4H3	CC1=C2C(=C(C(=C1Cl)O)Cl)OC3=C(C(=C(C(=C3C)C(=O)OC)O)C)OC2=O	C18H14Cl2O7				lincs	LSM-24942;	;formula	C18H14Cl2O7
chebi:133119				5alpha-pregnane-3beta,20alpha-diol disulfate		C21H36O8S2	480.639	(20S)-5alpha-pregnane-3beta,20-diyl bis(hydrogen sulfate)	InChI=1S/C21H36O8S2/c1-13(28-30(22,23)24)17-6-7-18-16-5-4-14-12-15(29-31(25,26)27)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19H,4-12H2,1-3H3,(H,22,23,24)(H,25,26,27)/t13-,14-,15-,16-,17+,18-,19-,20-,21+/m0/s1	(3beta,5alpha,20S)-pregnane-3,20-diyl bis(hydrogen sulfate)	Pregnane-3,20-diol 3,20-disulfate	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)OS(O)(=O)=O)[H])[H])(CC[C@]4([H])[C@@H](OS(O)(=O)=O)C)[H])C)[H])C	LSQGWMYMIHQKSA-ZVPCKFNKSA-N		chebi:16158		cas	27935-53-1;	;formula	C21H36O8S2
chebi:36140				cyclopentanones				chebi:36132		
chebi:55455				delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside		627.52480	InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1	XCTGXGVGJYACEI-LCENJUANSA-O	3-(beta-D-glucopyranosyloxy)-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-5-yl beta-D-glucopyranoside	OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	C27H31O17	Delphin	Delphinidin 3,5-diglucoside		chebi:22798		beilstein	3839910;	;kegg	C16312;	;knapsack	C00006709;	;formula	C27H31O17;	;pmid	12857844
chebi:58863				futalosinate		3-{3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydrofuran-2-yl]propanoyl}benzoate	O[C@@H]1[C@@H](CCC(=O)c2cccc(c2)C([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O	InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)/p-1/t12-,14-,15-,18-/m1/s1	futalosine	VEDWXCWBMDQNCV-SCFUHWHPSA-M	C19H17N4O7	413.36090		chebi:35975		formula	C19H17N4O7
chebi:87125				5-epi-valiolone 7-phosphate(2-)		InChI=1S/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/p-2/t4-,5+,6-,7+/m0/s1	5-epi-valiolone 7-phosphate	[(1R,2S,3S,4R)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl phosphate	C7H11O9P	WBHJALJLPRKCBI-BNHYGAARSA-L	O[C@@H]1[C@@H](O)C(=O)C[C@@](O)(COP([O-])([O-])=O)[C@H]1O	270.13170				metacyc	CPD-18024;	;formula	C7H11O9P;	;pmid	12681481
chebi:88289				ethyl green(1+)		[4-([4-(dimethylamino)phenyl]{4-[ethyl(dimethyl)azaniumyl]phenyl}methylidene)cyclohexa-2,5-dien-1-ylidene](dimethyl)ammonium	ZRJYQNPSWSGCMS-UHFFFAOYSA-N	401.588	C27H35N3	C(C=1C=CC([N+](CC)(C)C)=CC1)(C2=CC=C(N(C)C)C=C2)=C3C=CC(=[N+](C)C)C=C3	InChI=1S/C27H35N3/c1-8-30(6,7)26-19-13-23(14-20-26)27(21-9-15-24(16-10-21)28(2)3)22-11-17-25(18-12-22)29(4)5/h9-20H,8H2,1-7H3/q+2	ethyl green cation		chebi:35267		formula	C27H35N3
chebi:31659				Glycol salicylate		Glycol salicylate	Phlogont (TN)	C9H10O4	Norgesic (TN)				cas	87-28-5;	;kegg	D01557;	;formula	C9H10O4
chebi:133505				etiocholanolone 3-glucuronide(1-)		etiocholanolone 3-beta-glucuronide(1-)	465.557	(3beta,5beta)-17-oxoandrostan-3-yl beta-D-glucopyranosiduronate	C25H37O8	etiocholanolone 3-O-beta-D-glucuronide(1-)	InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/p-1/t12-,13+,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/s1	etiocholanolone 3-glucosiduronate	etiocholanolone glucuronide(1-)	etiocholanolone 3-beta-D-glucuronide(1-)	etiocholanolone glucosiduronate	17-oxo-5beta-androstan-3beta-yl beta-D-glucopyranosiduronate	VFUIRAVTUVCQTF-GYFJWSTRSA-M	C1[C@]2([C@]([C@]3([C@@](C(CC3)=O)(C1)C)[H])(CC[C@]4([C@@]2(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C([O-])=O)O)O)O)C)[H])[H])[H]		chebi:63551	chebi:35757		formula	C25H37O8
chebi:119140				N-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetamide		411.497	InChI=1S/C19H33N5O5/c1-12-18(13(2)29-23-12)22-19(27)21-15-7-6-14(28-16(15)11-25)10-17(26)20-8-5-9-24(3)4/h14-16,25H,5-11H2,1-4H3,(H,20,26)(H2,21,22,27)/t14-,15+,16-/m1/s1	CC1=C(C(=NO1)C)NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCCCN(C)C	C19H33N5O5	BTLHSRCDNJLGMU-OWCLPIDISA-N				lincs	LSM-30589;	;formula	C19H33N5O5
chebi:129299				(2S,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		InChI=1S/C31H39N3O3/c1-22-18-34(23(2)21-35)31(36)27-12-9-13-28(32(3)4)30(27)37-29(22)20-33(5)19-24-14-16-26(17-15-24)25-10-7-6-8-11-25/h6-17,22-23,29,35H,18-21H2,1-5H3/t22-,23+,29-/m1/s1	C31H39N3O3	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	QJCPDZQSNHMPQE-RLPNJSHFSA-N	501.661				lincs	LSM-40850;	;formula	C31H39N3O3
chebi:125698				[(3aS,4R,9bS)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-1-[(4-methyl-4H-imidazol-2-yl)sulfonyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		C26H28N4O4S	InChI=1S/C26H28N4O4S/c1-17-15-27-26(28-17)35(32,33)30-13-12-21-24(16-31)29(2)23-11-8-19(14-22(23)25(21)30)5-4-18-6-9-20(34-3)10-7-18/h6-11,14-15,17,21,24-25,31H,12-13,16H2,1-3H3/t17?,21-,24-,25-/m0/s1	492.592	JIACUDNUQKRFPQ-JDHTZGSBSA-N	CC1C=NC(=N1)S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C#CC5=CC=C(C=C5)OC)N([C@H]3CO)C				lincs	LSM-37267;	;formula	C26H28N4O4S
chebi:2493				Adouetine Y		Adouetine Y	GVFKEVFAPIUOAI-ONQAJXPKSA-N	C34H40N4O4	CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H](Oc2ccc(cc2)\\C=C/NC1=O)c1ccccc1	InChI=1S/C34H40N4O4/c1-5-23(2)29-33(40)35-21-20-24-16-18-27(19-17-24)42-31(26-14-10-7-11-15-26)30(34(41)36-29)37-32(39)28(38(3)4)22-25-12-8-6-9-13-25/h6-21,23,28-31H,5,22H2,1-4H3,(H,35,40)(H,36,41)(H,37,39)/b21-20-/t23-,28-,29-,30-,31+/m0/s1	568.707		chebi:23449		cas	19542-38-2;	;kegg	C09994;	;knapsack	C00001989;	;formula	C34H40N4O4
chebi:1184				maleylacetic acid		(Z)-4-oxo-2-hexenedioic acid	(2Z)-4-oxohex-2-enedioic acid	C6H6O5	InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1-	158.10884	OC(=O)CC(=O)\\C=C/C(O)=O	4-Oxohex-2-enedioate	Maleylacetate	2-Maleylacetate	SOXXPQLIZIPMIZ-UPHRSURJSA-N		chebi:19672		cas	24740-88-3;	;kegg	C02222;	;formula	C6H6O5;	;beilstein	8544937;	;pmid	24252642	25058513;	;knapsack	C00013593;	;reaxys	8544937
chebi:35833				tetraatomic arsenic		As4				formula	As4
chebi:5944				Inumakilactone A glycoside		526.488	C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC(=O)C=C2[C@@]11O[C@@H]1[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@@H]1O[C@@H]1[C@@H]3O	QGWDZDZECYBAPW-KPCMHIKZSA-N	C24H30O13	Inumakilactone A glycoside	InChI=1S/C24H30O13/c1-6(32-20-12(29)11(28)10(27)7(5-25)33-20)17-24-8(4-9(26)34-17)22(2)15-13(19(24)37-24)36-21(31)23(15,3)16(30)14-18(22)35-14/h4,6-7,10-20,25,27-30H,5H2,1-3H3/t6-,7+,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,20+,22+,23+,24+/m0/s1				cas	37850-48-9;	;kegg	C09114;	;knapsack	C00003441;	;formula	C24H30O13
chebi:91448				4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl]benzamide		DPDZHVCKYBCJHW-UHFFFAOYSA-N	C1COC2=C(O1)C=CC(=C2)C3=C(NC(=N3)C4=CC=C(C=C4)C(=O)N)C5=CC=CC=N5	398.415	InChI=1S/C23H18N4O3/c24-22(28)14-4-6-15(7-5-14)23-26-20(21(27-23)17-3-1-2-10-25-17)16-8-9-18-19(13-16)30-12-11-29-18/h1-10,13H,11-12H2,(H2,24,28)(H,26,27)	C23H18N4O3				lincs	LSM-1203;	;formula	C23H18N4O3
chebi:97706				N-[(2S)-1-hydroxypropan-2-yl]-N-[(2S,3S)-3-methoxy-2-methyl-4-[methyl(1,3-thiazol-2-ylmethyl)amino]butyl]-4-methylbenzenesulfonamide		455.637	InChI=1S/C21H33N3O4S2/c1-16-6-8-19(9-7-16)30(26,27)24(18(3)15-25)12-17(2)20(28-5)13-23(4)14-21-22-10-11-29-21/h6-11,17-18,20,25H,12-15H2,1-5H3/t17-,18-,20+/m0/s1	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H](C)[C@@H](CN(C)CC2=NC=CS2)OC)[C@@H](C)CO	C21H33N3O4S2	APKXKRHWPGHKNH-CMKODMSKSA-N		chebi:35358		lincs	LSM-9085;	;formula	C21H33N3O4S2
chebi:93655				4,5,7-trihydroxy-9,10-dioxo-2-anthracenecarboxylic acid		300.220	C15H8O7	InChI=1S/C15H8O7/c16-6-3-8-12(10(18)4-6)14(20)11-7(13(8)19)1-5(15(21)22)2-9(11)17/h1-4,16-18H,(H,21,22)	ZJXVNNSMRGTDBI-UHFFFAOYSA-N	C1=C(C=C2C(=C1O)C(=O)C3=C(C=C(C=C3C2=O)O)O)C(=O)O		chebi:37488		lincs	LSM-4128;	;formula	C15H8O7
chebi:104227				3-[3-[(4-chlorophenyl)methylthio]-5-pyridin-4-yl-1,2,4-triazol-4-yl]-N,N-dimethyl-1-propanamine		InChI=1S/C19H22ClN5S/c1-24(2)12-3-13-25-18(16-8-10-21-11-9-16)22-23-19(25)26-14-15-4-6-17(20)7-5-15/h4-11H,3,12-14H2,1-2H3	C19H22ClN5S	GURJGBCZYNRYAO-UHFFFAOYSA-N	387.931	CN(C)CCCN1C(=NN=C1SCC2=CC=C(C=C2)Cl)C3=CC=NC=C3				lincs	LSM-15591;	;formula	C19H22ClN5S
chebi:83563				long-chain alkane		[*]	a long-chain alkane	HR		chebi:18310		formula	HR
chebi:89615				Pyrogallol-2-O-sulphate		C=1(C(=CC=CC1O)O)OS(=O)(=O)O	(2,6-dihydroxyphenyl)oxidanesulfonic acid	206.175	C6H6O6S	InChI=1S/C6H6O6S/c7-4-2-1-3-5(8)6(4)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)	XADBYTWTQXSBAF-UHFFFAOYSA-N				hmdb	HMDB60018;	;pmid	22827565;	;formula	C6H6O6S
chebi:70033				7-O-methyltectorigenin		COc1cc2occ(-c3ccc(O)cc3)c(=O)c2c(O)c1OC	4',5-dihydroxy-6,7-dimethoxyisoflavone	InChI=1S/C17H14O6/c1-21-13-7-12-14(16(20)17(13)22-2)15(19)11(8-23-12)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3	314.28950	JDKYUORVNMYEIK-UHFFFAOYSA-N	5-hydroxy-3-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one	5-hydroxy-3-(4-hydroxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one	C17H14O6		chebi:38756	chebi:38755		cas	1096-58-8;	;reaxys	1296649;	;pmid	21265557;	;formula	C17H14O6;	;lipid_maps_instance	LMPK12050388
chebi:91736				1-(6-chloro-5-fluoro-1-indolyl)-2-propanamine		C11H12ClFN2	InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3	226.678	XJJZQXUGLLXTHO-UHFFFAOYSA-N	CC(CN1C=CC2=CC(=C(C=C21)Cl)F)N				lincs	LSM-1601;	;formula	C11H12ClFN2
chebi:131845				2-methylpropane-1,2-diol		2-methylpropane-1,2-diol	BTVWZWFKMIUSGS-UHFFFAOYSA-N	OCC(C)(O)C	InChI=1S/C4H10O2/c1-4(2,6)3-5/h5-6H,3H2,1-2H3	Isobutene glycol	90.121	C4H10O2	isobutylene glycol	2-Methyl-1,2-propanediol		chebi:15734	chebi:26878		cas	558-43-0;	;metacyc	CPD-19013;	;pmid	9625733	20722584	9179722	17453936	11504149	11504147	25576605	16028043	23810710	9537996	10490504	1953344	12759095;	;formula	C4H10O2;	;reaxys	1361363
chebi:105172				2-ethoxy-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide		OXRSQDMLAZJHLR-UHFFFAOYSA-N	InChI=1S/C13H15N3O3S/c1-3-19-10-7-5-4-6-9(10)12(17)14-13-16-15-11(20-13)8-18-2/h4-7H,3,8H2,1-2H3,(H,14,16,17)	CCOC1=CC=CC=C1C(=O)NC2=NN=C(S2)COC	C13H15N3O3S	293.343		chebi:22702		lincs	LSM-16535;	;formula	C13H15N3O3S
chebi:113476				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		509.621	WYMIJPVEWZCEGL-LVCYWYKZSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)N=N2)[C@@H](C)CO	InChI=1S/C23H35N5O6S/c1-17-12-28(18(2)15-29)23(30)10-7-11-27-13-19(24-25-27)16-34-21(17)14-26(3)35(31,32)22-9-6-5-8-20(22)33-4/h5-6,8-9,13,17-18,21,29H,7,10-12,14-16H2,1-4H3/t17-,18+,21-/m1/s1	C23H35N5O6S		chebi:24995		lincs	LSM-24883;	;formula	C23H35N5O6S
chebi:121107				N2-[5-(4-chlorophenyl)-2-phenyl-3-pyrazolyl]benzene-1,2-diamine		InChI=1S/C21H17ClN4/c22-16-12-10-15(11-13-16)20-14-21(24-19-9-5-4-8-18(19)23)26(25-20)17-6-2-1-3-7-17/h1-14,24H,23H2	XBZBKXMBGYHROW-UHFFFAOYSA-N	C1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=C(C=C3)Cl)NC4=CC=CC=C4N	360.840	C21H17ClN4				lincs	LSM-32550;	;formula	C21H17ClN4
chebi:76793				5-carboxycytosine		5-carboxylcytosine	Nc1nc(=O)[nH]cc1C(O)=O	BLQMCTXZEMGOJM-UHFFFAOYSA-N	Cytosine-5-carboxylic acid	4-amino-2-oxopyrimidine-5-carboxylic acid	InChI=1S/C5H5N3O3/c6-3-2(4(9)10)1-7-5(11)8-3/h1H,(H,9,10)(H3,6,7,8,11)	4-amino-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid	155.11150	C5H5N3O3		chebi:33859		cas	3650-93-9;	;reaxys	141857;	;formula	C5H5N3O3;	;pmid	21778364	23602152	24063363
chebi:113267				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid methyl ester		C18H31N5O5	BOUWOFDIRQBKSW-LZWOXQAQSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC)[C@H](C)CO	InChI=1S/C18H31N5O5/c1-13-9-22(14(2)11-24)17(25)6-5-7-23-15(8-19-20-23)12-28-16(13)10-21(3)18(26)27-4/h8,13-14,16,24H,5-7,9-12H2,1-4H3/t13-,14+,16-/m0/s1	397.470		chebi:24995		lincs	LSM-24678;	;formula	C18H31N5O5
chebi:125139				1-[(1S,5R)-7-[4-(4-fluorophenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-pyridin-4-ylethanone		C1[C@@H]2C([C@@H](N2)CN1C(=O)CC3=CC=NC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)F	InChI=1S/C24H22FN3O/c25-20-7-5-18(6-8-20)17-1-3-19(4-2-17)24-21-14-28(15-22(24)27-21)23(29)13-16-9-11-26-12-10-16/h1-12,21-22,24,27H,13-15H2/t21-,22+,24?	TZFNMUJHHAXWOB-RIKCKFAHSA-N	C24H22FN3O	387.450				lincs	LSM-36601;	;formula	C24H22FN3O
chebi:8093				phenylephrine		fenilefrina	phenylephrine	(-)-m-hydroxy-alpha-(methylaminomethyl)benzyl alcohol	l-(3-Hydroxyphenyl)-N-methylethanolamine	Benzenemethanol, 3-hydroxy-.alpha.-[(methylamino)methyl]-, (R)-	Benzyl alcohol, m-hydroxy-alpha-((methylamino)methyl)-, (-)-	InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1	R(-)-Phenylephrine	phenylephrinum	SONNWYBIRXJNDC-VIFPVBQESA-N	Benzenemethanol, 3-hydroxy-alpha-((methylamino)methyl)-, (R)-	C9H13NO2	3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol	Phenylephrine	167.20500	CNC[C@H](O)c1cccc(O)c1		chebi:25990		wikipedia	Phenylephrine;	;lincs	LSM-15380;	;kegg	D08365	C07441;	;hmdb	HMDB02182;	;formula	C9H13NO2;	;drugbank	DB00388;	;cas	59-42-7;	;patent	US1954389	US1932347;	;pmid	15686119	8853328	7516005	26928367	8763311	26992790	24588024	19427353	12172708	27164015	26143019	19372348	26873547	11064374	11528305	26513673	27249899	26991619	26597497	25719378	15492464	27117950	10100801	7879981	26709790	27020488	25902390	27288620	15522277	26428281;	;reaxys	3198815
chebi:129720				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		InChI=1S/C32H53N3O5/c1-6-17-34(5)21-30-23(2)20-35(24(3)22-36)32(38)28-19-27(33-31(37)26-13-8-7-9-14-26)15-16-29(28)40-25(4)12-10-11-18-39-30/h15-16,19,23-26,30,36H,6-14,17-18,20-22H2,1-5H3,(H,33,37)/t23-,24+,25+,30+/m0/s1	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H](CCCCO1)C)[C@H](C)CO)C	559.782	MWWDCVWIRARQFX-RZDWVWPCSA-N	C32H53N3O5		chebi:24995		lincs	LSM-41271;	;formula	C32H53N3O5
chebi:52592				N-retinylidene-N-retinylphosphatidylethanolamine		800.97880	CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/c1cc(\\C=C\\C=C(C)\\C=C\\C2=C(C)CCCC2(C)C)cc[n+]1CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O	C47H63NO8PR2	A2PE	phosphatidylpyridinium bisretinoid		chebi:36314		formula	C47H63NO8PR2
chebi:71251				(R,R)-asenapine(1+)		286.77600	(3aR,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-2-ium	(R,R)-asenapine cation	InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/p+1/t14-,15-/m0/s1	C17H17ClNO	[H][C@@]12C[NH+](C)C[C@@]1([H])c1cc(Cl)ccc1Oc1ccccc21	VSWBSWWIRNCQIJ-GJZGRUSLSA-O				formula	C17H17ClNO
chebi:99576				1-[(2S,3R,6S)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2-methoxyphenyl)urea		OLUPXTRBOWIZHH-ILZDJORESA-N	459.540	InChI=1S/C23H33N5O5/c1-32-19-7-3-2-6-17(19)24-22(30)25-18-9-8-16(33-20(18)15-29)10-13-28-14-21(26-27-28)23(31)11-4-5-12-23/h2-3,6-7,14,16,18,20,29,31H,4-5,8-13,15H2,1H3,(H2,24,25,30)/t16-,18+,20+/m0/s1	COC1=CC=CC=C1NC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCN3C=C(N=N3)C4(CCCC4)O	C23H33N5O5				lincs	LSM-10955;	;formula	C23H33N5O5
chebi:71759				phosphatidylethanolamine 44:5 zwitterion		PE 44:5	phosphatidylethanolamine(44:5)	C49H88NO8P	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	850.1987	PE(44:5)		chebi:64612		formula	C49H88NO8P
chebi:58712				lipid A(4-)		1794.33330	C94H174N2O25P2	2-deoxy-6-O-(2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphonato-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphonato-alpha-D-glucopyranose	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP([O-])([O-])=O	GZQKNULLWNGMCW-PWQABINMSA-J	lipid A	InChI=1S/C94H178N2O25P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(103)115-78(66-60-54-48-42-35-29-23-17-11-5)72-86(105)119-92-88(96-82(101)71-77(65-59-53-47-41-34-28-22-16-10-4)114-83(102)67-61-55-49-43-36-30-24-18-12-6)93(116-79(73-97)90(92)120-122(107,108)109)113-74-80-89(106)91(118-85(104)70-76(99)64-58-52-46-40-33-27-21-15-9-3)87(94(117-80)121-123(110,111)112)95-81(100)69-75(98)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-94,97-99,106H,7-74H2,1-6H3,(H,95,100)(H,96,101)(H2,107,108,109)(H2,110,111,112)/p-4/t75-,76-,77-,78-,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-/m1/s1		chebi:60086		formula	C94H174N2O25P2
chebi:127743				N-(2-aminophenyl)-4-[[[(2S,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		559.700	C32H41N5O4	InChI=1S/C32H41N5O4/c1-21-17-37(22(2)20-38)32(40)26-16-25(35(3)4)14-15-29(26)41-30(21)19-36(5)18-23-10-12-24(13-11-23)31(39)34-28-9-7-6-8-27(28)33/h6-16,21-22,30,38H,17-20,33H2,1-5H3,(H,34,39)/t21-,22-,30+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@@H](C)CO	QVMJLFZOFFUGMH-MWXNICTNSA-N		chebi:22702		lincs	LSM-39300;	;formula	C32H41N5O4
chebi:17465		chebi:14775	chebi:8045	chebi:25949		phaseollidin hydrate		InChI=1S/C20H22O5/c1-20(2,23)8-7-13-16(22)6-5-12-15-10-24-17-9-11(21)3-4-14(17)19(15)25-18(12)13/h3-6,9,15,19,21-23H,7-8,10H2,1-2H3/t15-,19-/m0/s1	Phaseollidin hydrate	KSSHIKBOZWMDTR-KXBFYZLASA-N	[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CCC(C)(C)O)c(O)ccc21	C20H22O5	342.38568	(6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol		chebi:26377		kegg	C05229;	;formula	C20H22O5
chebi:45644				1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine		N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}octadecanamide	InChI=1S/C42H81NO11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-52-42-40(48)41(54-55(49,50)51)39(47)37(33-44)53-42/h29,31,35-37,39-42,44-45,47-48H,3-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/b31-29+/t35-,36+,37+,39-,40+,41-,42+/m0/s1	C42H81NO11S	GQQZXRPXBDJABR-BDZNYNMQSA-N	sulfatide	808.160	C(=C/CCCCCCCCCCCCC)\\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(O)(=O)=O)O		chebi:18318	chebi:18390		beilstein	1416971;	;pdb	1ONQ;	;pmid	12833155	20100930;	;formula	C42H81NO11S
chebi:37822				dodeca-2,10-diyne		162.27132	2,10-Dodecadiyne	CC#CCCCCCCC#CC	C12H18	InChI=1S/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h7-12H2,1-2H3	dodeca-2,10-diyne	CNMHMGNWEVHOCK-UHFFFAOYSA-N		chebi:33651		cas	31699-38-4;	;formula	C12H18
chebi:67009				S-adenosyl-L-homocysteinate		5'-S-[(3S)-3-amino-3-carboxylatopropyl]-5'-thioadenosine	383.40300	C14H19N6O5S	N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C([O-])=O	InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/p-1/t6-,7+,9+,10+,13+/m0/s1	ZJUKTBDSGOFHSH-WFMPWKQPSA-M		chebi:59814		formula	C14H19N6O5S
chebi:129418				(1S)-1-(hydroxymethyl)-7-methoxy-1'-[oxo(2-pyrazinyl)methyl]-N-propyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		C24H28N6O4	InChI=1S/C24H28N6O4/c1-3-6-27-23(33)30-14-24(12-29(13-24)22(32)18-10-25-7-8-26-18)20-16-5-4-15(34-2)9-17(16)28-21(20)19(30)11-31/h4-5,7-10,19,28,31H,3,6,11-14H2,1-2H3,(H,27,33)/t19-/m1/s1	464.518	LBKLLFCFXJVMTQ-LJQANCHMSA-N	CCCNC(=O)N1CC2(CN(C2)C(=O)C3=NC=CN=C3)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC				lincs	LSM-40969;	;formula	C24H28N6O4
chebi:111812				1-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		454.563	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)C)[C@@H](C)CO	VPMPLFBICILMPX-STSQHVNTSA-N	C25H34N4O4	InChI=1S/C25H34N4O4/c1-17-14-29(18(2)16-30)24(31)13-19-12-21(10-11-22(19)33-23(17)15-28(3)4)27-25(32)26-20-8-6-5-7-9-20/h5-12,17-18,23,30H,13-16H2,1-4H3,(H2,26,27,32)/t17-,18+,23+/m1/s1				lincs	LSM-23225;	;formula	C25H34N4O4
chebi:130535				(6R,7R,8S)-7-[4-(1-cyclopentenyl)phenyl]-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C25H26FN3O3	435.492	DSZQZOFAUISKMN-WMTXJRDZSA-N	C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=C(C=C5)F	InChI=1S/C25H26FN3O3/c26-19-9-11-20(12-10-19)27-25(32)28-13-21-24(22(15-30)29(21)23(31)14-28)18-7-5-17(6-8-18)16-3-1-2-4-16/h3,5-12,21-22,24,30H,1-2,4,13-15H2,(H,27,32)/t21-,22+,24+/m0/s1				lincs	LSM-42084;	;formula	C25H26FN3O3
chebi:68724				mollicellin K		InChI=1S/C21H18O7/c1-9(2)5-14(24)18-11(4)19-16(7-15(18)25)27-20-12(8-22)13(23)6-10(3)17(20)21(26)28-19/h5-8,23,25H,1-4H3	C21H18O7	CC(C)=CC(=O)c1c(O)cc2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c1C	GRJLKDCRKHDXSZ-UHFFFAOYSA-N	3,7-dihydroxy-1,9-dimethyl-8-(3-methylbut-2-enoyl)-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-4-carbaldehyde	382.36340		chebi:17478	chebi:51689	chebi:76224	chebi:75939		chemspider	24676109;	;pmid	19663417;	;formula	C21H18O7;	;reaxys	19895966
chebi:117036				2-cyano-3-(2,5-dimethyl-1H-pyrrol-3-yl)-N-(2-fluorophenyl)-2-propenamide		LBGROOQYAQOVFL-UHFFFAOYSA-N	283.301	InChI=1S/C16H14FN3O/c1-10-7-12(11(2)19-10)8-13(9-18)16(21)20-15-6-4-3-5-14(15)17/h3-8,19H,1-2H3,(H,20,21)	CC1=CC(=C(N1)C)C=C(C#N)C(=O)NC2=CC=CC=C2F	C16H14FN3O		chebi:13248		lincs	LSM-28484;	;formula	C16H14FN3O
chebi:127559				(8S,9R,10R)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		C25H35N3O3	425.565	InChI=1S/C25H35N3O3/c1-31-16-6-7-19-10-12-20(13-11-19)24-22-17-27(25(30)26-21-8-2-3-9-21)14-4-5-15-28(22)23(24)18-29/h10-13,21-24,29H,2-5,8-9,14-18H2,1H3,(H,26,30)/t22-,23+,24-/m1/s1	COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4CCCC4	LNDCJTLPGUEJLJ-TZRRMPRUSA-N				lincs	LSM-39116;	;formula	C25H35N3O3
chebi:27405		chebi:26781	chebi:9280		streptidine		N,N'-diamidinostreptamine	Streptamine, N,N'-bis(aminoiminomethyl)-	1,3-diguanidino-2,4,5,6-cyclohexanetetrol	InChI=1S/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/t1-,2+,3-,4+,5-,6-	1,1'-(2,4,5,6-Tetrahydroxy-1,3-cyclohexylene)diguanidine	N,N'''-[(1R,2s,3S,4R,5r,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine	NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC(N)=N)[C@@H]1O	MSXMXWJPFIDEMT-FAEUDGQSSA-N	Streptidine	1,1'-[(1R,2s,3S,4R,5r,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine	N,N'-bis(aminoiminomethyl)streptamine	262.26630	C8H18N6O4				kegg	C00837;	;formula	C8H18N6O4;	;cas	85-17-6;	;reaxys	2816623;	;pmid	16956741	15736038	11642734	17011831	6076630	17609790;	;metacyc	CPD-10148
chebi:111183				2-(2-cyanophenoxy)acetic acid [2-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-oxoethyl] ester		CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)COC2=CC=CC=C2C#N	MNZSMOANAWFQPI-UHFFFAOYSA-N	InChI=1S/C20H20N2O4/c1-4-9-22-14(2)10-17(15(22)3)18(23)12-26-20(24)13-25-19-8-6-5-7-16(19)11-21/h4-8,10H,1,9,12-13H2,2-3H3	352.385	C20H20N2O4		chebi:25384		lincs	LSM-22639;	;formula	C20H20N2O4
chebi:112426				1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-ethyl-1-(2-furanylmethyl)thiourea		C19H22ClN3OS	375.917	InChI=1S/C19H22ClN3OS/c1-3-21-19(25)23(12-15-5-4-10-24-15)9-8-16-13(2)22-18-7-6-14(20)11-17(16)18/h4-7,10-11,22H,3,8-9,12H2,1-2H3,(H,21,25)	CCNC(=S)N(CCC1=C(NC2=C1C=C(C=C2)Cl)C)CC3=CC=CO3	RVGPAIIWLNQLEN-UHFFFAOYSA-N				lincs	LSM-23838;	;formula	C19H22ClN3OS
chebi:91087				Solvent yellow 56		InChI=1S/C16H19N3/c1-3-19(4-2)16-12-10-15(11-13-16)18-17-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3	Diethylaminoazobenzene	C16H19N3	N,N-Diethyl-4-(phenylazo)aniline	N,N-Diethyl-4-(phenylazo)benzenamine	4-Phenylazo-N,N-diethylaniline	N(C1=CC=C(C=C1)N=NC2=CC=CC=C2)(CC)CC	N,N-Diethyl-p-(phenylazo)aniline	Oil yellow DE	C.I. 11021	C.I. Solvent Yellow 56	4-(Diethylamino)azobenzene	253.343	p-(Diethylamino)azobenzene	SJJISKLXUJVZOA-UHFFFAOYSA-N	N,N-Diethyl-4-aminoazobenzene	N,N-diethyl-4-(phenyldiazenyl)aniline				cas	2481-94-9;	;wikipedia	Oil_Yellow_DE;	;pmid	26076046	6808731	26591610	2864232;	;formula	C16H19N3;	;reaxys	749056
chebi:58476				(2S)-2-hydroxy-2-methyl-3-oxobutanoate		(2S)-2-acetolactate	(2S)-2-hydroxy-2-methyl-3-oxobutanoate	NMDWGEGFJUBKLB-YFKPBYRVSA-M	CC(=O)[C@](C)(O)C([O-])=O	131.10670	InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1/t5-/m0/s1	C5H7O4		chebi:36059		beilstein	3604088;	;formula	C5H7O4
chebi:95784				N-[[(2S,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		SOBUUYUTYHYENZ-NOMHHCBYSA-N	InChI=1S/C30H36FN3O4/c1-20-17-34(21(2)19-35)30(37)25-15-22(13-14-23-9-7-8-12-26(23)31)16-32-28(25)38-27(20)18-33(3)29(36)24-10-5-4-6-11-24/h7-9,12,15-16,20-21,24,27,35H,4-6,10-11,17-19H2,1-3H3/t20-,21-,27+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)C4CCCCC4)[C@@H](C)CO	C30H36FN3O4	521.624				lincs	LSM-7163;	;formula	C30H36FN3O4
chebi:129471				1-[(2S,3R)-1-[cyclopropyl(oxo)methyl]-2-(hydroxymethyl)-3-[4-(3-methylphenyl)phenyl]-1,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyethanone		RSWMBKZIDGCISK-ISKFKSNPSA-N	434.528	C26H30N2O4	CC1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@H](N(C34CN(C4)C(=O)COC)C(=O)C5CC5)CO	InChI=1S/C26H30N2O4/c1-17-4-3-5-21(12-17)18-6-8-19(9-7-18)24-22(13-29)28(25(31)20-10-11-20)26(24)15-27(16-26)23(30)14-32-2/h3-9,12,20,22,24,29H,10-11,13-16H2,1-2H3/t22-,24-/m1/s1				lincs	LSM-41022;	;formula	C26H30N2O4
chebi:62720				Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t20:0/2-OH-26:0)		InChI=1S/C64H125NO26P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-45(67)63(81)65-43(47(68)44(66)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)41-86-92(82,83)91-62-58(79)54(75)53(74)57(78)61(62)89-64-59(80)49(70)48(69)46(88-64)42-87-93(84,85)90-60-55(76)51(72)50(71)52(73)56(60)77/h43-62,64,66-80H,3-42H2,1-2H3,(H,65,81)(H,82,83)(H,84,85)/t43-,44?,45?,46+,47-,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58+,59-,60-,61+,62+,64?/m0/s1	C64H125NO26P2	1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl hydrogen phosphate]	M(IP)2C-C	CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC	IYGIURYOAAMBST-HRTWFUEQSA-N	mannose-(inositol-P)2-ceramide-C	M(IP)2C-3	1386.61590	(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate		chebi:65006		formula	C64H125NO26P2
chebi:108350				N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide		351.403	InChI=1S/C14H13N3O4S2/c1-7(18)9-3-11-12(21-6-20-11)4-10(9)15-13(19)5-22-14-17-16-8(2)23-14/h3-4H,5-6H2,1-2H3,(H,15,19)	KHTCIJIPWGMLEV-UHFFFAOYSA-N	C14H13N3O4S2	CC1=NN=C(S1)SCC(=O)NC2=CC3=C(C=C2C(=O)C)OCO3				lincs	LSM-19726;	;formula	C14H13N3O4S2
chebi:116988				1-[[(4-ethoxyanilino)-sulfanylidenemethyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea		InChI=1S/C17H17F3N4OS2/c1-2-25-14-8-6-12(7-9-14)21-15(26)23-24-16(27)22-13-5-3-4-11(10-13)17(18,19)20/h3-10H,2H2,1H3,(H2,21,23,26)(H2,22,24,27)	414.471	C17H17F3N4OS2	CCOC1=CC=C(C=C1)NC(=S)NNC(=S)NC2=CC=CC(=C2)C(F)(F)F	WFNVXQSKBQAFMR-UHFFFAOYSA-N				lincs	LSM-28436;	;formula	C17H17F3N4OS2
chebi:116707				LSM-28160		401.843	GDWDRDMFADNWJR-UHFFFAOYSA-N	InChI=1S/C24H16ClNO3/c25-18-11-9-17(10-12-18)24(28)29-22-19-8-4-7-16-13-14-26(21(16)19)23(27)20(22)15-5-2-1-3-6-15/h1-12H,13-14H2	C24H16ClNO3	C1CN2C3=C(C=CC=C31)C(=C(C2=O)C4=CC=CC=C4)OC(=O)C5=CC=C(C=C5)Cl				lincs	LSM-28160;	;formula	C24H16ClNO3
chebi:85010				eltrombopag		3'-{(2Z)-2-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]hydrazinyl}-2'-hydroxy[1,1'-biphenyl]-3-carboxylic acid	442.46660	InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,26,30H,1-3H3,(H,32,33)/b27-22-	C25H22N4O4	XDXWLKQMMKQXPV-QYQHSDTDSA-N	3'-{(2Z)-2-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]hydrazino}-2'-hydroxybiphenyl-3-carboxylic acid	CC1=NN(C(=O)\\C1=N/Nc1cccc(-c2cccc(c2)C(O)=O)c1O)c1ccc(C)c(C)c1		chebi:22723		cas	496775-61-2;	;wikipedia	Eltrombopag;	;pmid	25170628	25400215	24433306	25063763	25700916	25578417;	;formula	C25H22N4O4
chebi:82633				N-acetyl-alpha-neuraminosyl-(2->3)-D-galactosylceramide(1-)		C21H33N2O16R2	N-acetyl-alpha-neuraminosyl-(2->3)-D-galactosylceramide	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)OC(OC[C@H](NC([*])=O)[C@H](O)[*])[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O		chebi:79346		pmid	16934889;	;formula	C21H33N2O16R2
chebi:101660				2-[(2R,5R,6S)-5-[[(cyclohexylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(2-methoxyethyl)acetamide		COCCNC(=O)C[C@H]1CC[C@H]([C@H](O1)CO)NC(=O)NC2CCCCC2	371.472	C18H33N3O5	InChI=1S/C18H33N3O5/c1-25-10-9-19-17(23)11-14-7-8-15(16(12-22)26-14)21-18(24)20-13-5-3-2-4-6-13/h13-16,22H,2-12H2,1H3,(H,19,23)(H2,20,21,24)/t14-,15-,16-/m1/s1	LJTZBZLXVQJQJX-BZUAXINKSA-N				lincs	LSM-13023;	;formula	C18H33N3O5
chebi:8449				procyclidine hydrochloride		Tricyclamol hydrochloride	ZFSPFXJSEHCTTR-UHFFFAOYSA-N	[H+].[Cl-].OC(CCN1CCCC1)(C1CCCCC1)c1ccccc1	1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol hydrochloride	(+-)-Procyclidine hydrochloride	323.90034	InChI=1S/C19H29NO.ClH/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H	1-cyclohexyl-1-phenyl-3-pyrrolidino-1-propanol hydrochloride	C19H29NO.HCl				wikipedia	Procyclidine;	;cas	1508-76-5;	;kegg	D00782;	;formula	C19H29NO.HCl;	;beilstein	4039815;	;drugbank	DB00387
chebi:30833				adipate(1-)		5-carboxypentanoate	WNLRTRBMVRJNCN-UHFFFAOYSA-M	OC(=O)CCCCC([O-])=O	hexanedioic acid, conjugate base	145.13326	hydrogen adipate	InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-1	C6H9O4		chebi:35695		beilstein	3904589;	;gmelin	326744;	;reaxys	3904589;	;formula	C6H9O4
chebi:59400				alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap		alpha-D-Abe-(1->3)-[alpha-D-Gal-(1->2)]-alpha-D-Man-(1->4)-alpha-L-Rha	C24H42O18	InChI=1S/C24H42O18/c1-6-8(27)3-9(28)22(37-6)41-19-13(30)11(5-26)39-24(40-18-7(2)36-21(35)16(33)15(18)32)20(19)42-23-17(34)14(31)12(29)10(4-25)38-23/h6-35H,3-5H2,1-2H3/t6-,7+,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+,19+,20+,21-,22-,23-,24-/m1/s1	G(A)MR	alpha-D-Abep-(1->3)-[alpha-D-Galp-(1->2)]-alpha-D-Manp-(1->4)-alpha-L-Rhap	618.57950	alpha-D-abequosyl-(1->3)-[alpha-D-galactosyl-(1->2)]-alpha-D-mannosyl-(1->4)-alpha-L-rhamnose	3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose	C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O	RVVSYHCMZQYVPI-KWDGXQEQSA-N	S. thymurium SH 4809 O-PS tetrasaccharide	Abealpha1-3(Galalpha1-2)Manalpha1-4Rhaalpha	alpha-D-abequopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose				pmid	1378926	10640784;	;formula	C24H42O18
chebi:91027				biliverdin hydrochloride		KTRFJVRKVQROKS-UJCZHUFNSA-N	InChI=1S/C33H34N4O6.ClH/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26;/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41);1H/b26-13-,27-14-,28-15-;	C33H35ClN4O6	biliverdin.HCl	619.108	C=1(/C=C/2\\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(O)=O)/C=C/3\\N=C(/C=C/4\\NC(C(=C4C)C=C)=O)C(=C3CCC(O)=O)C.Cl	biliverdin monohydrochloride				pmid	25502724	14977878;	;formula	C33H35ClN4O6;	;reaxys	11158848
chebi:16763		chebi:11636	chebi:19741		2-oxobutanoate		2-Oxobutyrate	alpha-oxobutyrate	C4H5O3	InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1	2-ketobutyrate	101.08070	TYEYBOSBBBHJIV-UHFFFAOYSA-M	2-Ketobutanoate	alpha-ketobutyrate	CCC(=O)C([O-])=O	2-oxobutanoate		chebi:58951	chebi:35179		um-bbd_compid	c0360;	;kegg	C00109;	;hmdb	HMDB00005;	;formula	C4H5O3;	;gmelin	899148;	;beilstein	3601760;	;reaxys	3601760;	;metacyc	2-OXOBUTANOATE
chebi:52010		chebi:52008	chebi:3644		chlorphenamine		gamma-(4-chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine	chlorphenamine	2-[p-chloro-alpha-[2-(dimethylamino)ethyl]benzyl]pyridine	C16H19ClN2	InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3	1-(p-chlorophenyl)-1-(2-pyridyl)-3-dimethylaminopropane	clorfenamina	Chlorphenamine	Clofeniramina	clorfeniramina	274.78800	chlorophenylpyridamine	Haynon	SOYKEARSMXGVTM-UHFFFAOYSA-N	chlorphenaminum	Chlorpheniramine	gamma-(4-chlorophenyl)-gamma-(2-pyridyl)propyldimethylamine	chlorpheniraminum	Chlorphenamin	CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1	1-(p-chlorophenyl)-1-(2-pyridyl)-3-N,N-dimethylpropylamine	3-(p-chlorophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine				wikipedia	Chlorpheniramine;	;beilstein	87362;	;lincs	LSM-1263;	;kegg	D07398	C06905;	;hmdb	HMDB01944;	;formula	C16H19ClN2	274.78800;	;drugbank	DB01114;	;cas	132-22-9;	;patent	US2676964	US2567245	US2766174;	;pmid	16413139	10796091	11284026	16119587;	;reaxys	87362
chebi:20384				4-hydroxy-4-methylglutamic acid		InChI=1S/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,6-/m0/s1	ONTAOGAXMOTXQW-DZSWIPIPSA-N	(2S,4S)-4-hydroxy-4-methylglutamic acid	177.15520	C[C@](O)(C[C@H](N)C(O)=O)C(O)=O	C6H11NO5		chebi:36164	chebi:24662	chebi:83822		kegg	C06034;	;reaxys	2364270;	;formula	C6H11NO5
chebi:81173				Akeboside Stf		C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)CO[C@H]3O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]54C)C(O)=O)[C@]3(C)CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	913.09610	C47H76O17	InChI=1S/C47H76O17/c1-22-30(50)33(53)35(55)38(61-22)60-20-26-32(52)34(54)36(56)39(62-26)64-37-31(51)25(49)19-59-40(37)63-29-11-12-43(4)27(44(29,5)21-48)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1-7H3,(H,57,58)/t22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38+,39-,40-,43-,44-,45+,46+,47-/m0/s1	BRIHTFKSRHIMNT-SUJUNPSQSA-N				kegg	C17546;	;formula	C47H76O17
chebi:113510				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzamide		443.540	C23H33N5O4	XQMLHVPKHCFFAW-UEXGIBASSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=CC=C3)[C@H](C)CO	InChI=1S/C23H33N5O4/c1-17-13-27(18(2)15-29)22(30)10-7-11-28-20(12-24-25-28)16-32-21(17)14-26(3)23(31)19-8-5-4-6-9-19/h4-6,8-9,12,17-18,21,29H,7,10-11,13-16H2,1-3H3/t17-,18+,21-/m0/s1		chebi:24995		lincs	LSM-24917;	;formula	C23H33N5O4
chebi:117922				1-(4-fluorophenyl)-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]urea		InChI=1S/C19H26FN3O5/c20-13-1-3-14(4-2-13)21-19(26)22-16-6-5-15(28-17(16)12-24)11-18(25)23-7-9-27-10-8-23/h1-4,15-17,24H,5-12H2,(H2,21,22,26)/t15-,16-,17+/m0/s1	C1C[C@@H]([C@H](O[C@@H]1CC(=O)N2CCOCC2)CO)NC(=O)NC3=CC=C(C=C3)F	C19H26FN3O5	SFXBWBNLRUAJJR-YESZJQIVSA-N	395.426				lincs	LSM-29371;	;formula	C19H26FN3O5
chebi:73783				4-acetamido-4,6-dideoxy-D-galactose		4-acetamido-4,6-dideoxy-D-galactopyranose	C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O	C8H15NO5	205.20840	LMIZXKMXHCOVTQ-SUVUXTLLSA-N	InChI=1S/C8H15NO5/c1-3-5(9-4(2)10)6(11)7(12)8(13)14-3/h3,5-8,11-13H,1-2H3,(H,9,10)/t3-,5+,6+,7-,8?/m1/s1				reaxys	6176381;	;formula	C8H15NO5
chebi:71088				N-(2-hydroxynonadecatetraenoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	1-O-beta-D-glucosyl-N-(2-hydroxynonadecatetraenoyl)-15-methylhexadecasphing-4-enine	C42H73NO9		chebi:70815		formula	C42H73NO9
chebi:28639		chebi:13481	chebi:22124	chebi:13460	chebi:9831	chebi:13463		UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioic acid		C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O)C(O)=O	QUHLBZKCGUXHGP-AJVQVANPSA-N	UDP-Mur2Ac-L-Ala-gamma-D-Glu-A2pm	InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/t13-,14+,16+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,34?/m0/s1	C35H55N7O26P2	uridine 5'-(3-{2-acetamido-2-deoxy-3-O-[(2R)-1-oxo-1-{[(2S)-1-{[(1R)-4-{[(2S,6R)-6-aminoheptan-2-yl]amino}-1-carboxy-4-oxobutyl]amino}-1-oxopropan-2-yl]amino}propan-2-yl]-D-glucopyranosyl} dihydrogen diphosphate)	1051.79000		chebi:35257		formula	C35H55N7O26P2
chebi:94379				5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-imidazo[4,5-b]pyridine		InChI=1S/C16H18N4O3S/c1-9-7-17-12(10(2)14(9)23-4)8-24(21)16-18-11-5-6-13(22-3)19-15(11)20-16/h5-7H,8H2,1-4H3,(H,18,19,20)	346.406	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=CC(=N3)OC	ZBFDAUIVDSSISP-UHFFFAOYSA-N	C16H18N4O3S				lincs	LSM-5052;	;formula	C16H18N4O3S
chebi:57472				(N(omega)-L-arginino)succinate(1-)		289.26520	2-(N(omega)-L-arginino)succinate	C10H17N4O6	InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/p-1/t5-,6?/m0/s1	[NH3+][C@@H](CCCNC(=[NH2+])NC(CC([O-])=O)C([O-])=O)C([O-])=O	2-{[{[(4S)-4-azaniumyl-4-carboxylatobutyl]amino}(iminiumyl)methyl]amino}butanedioate	KDZOASGQNOPSCU-ZBHICJROSA-M	2-{[{[(4S)-4-ammonio-4-carboxylatobutyl]amino}(iminio)methyl]amino}succinate		chebi:35753		formula	C10H17N4O6
chebi:130960				[(1R)-7-methoxy-1'-(4-oxanylmethyl)-2-(pyridin-4-ylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		490.638	C29H38N4O3	InChI=1S/C29H38N4O3/c1-35-23-2-3-24-25(16-23)31-28-26(19-34)33(18-21-4-10-30-11-5-21)20-29(27(24)28)8-12-32(13-9-29)17-22-6-14-36-15-7-22/h2-5,10-11,16,22,26,31,34H,6-9,12-15,17-20H2,1H3/t26-/m0/s1	XJDQGQDSIVACGX-SANMLTNESA-N	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)CC5CCOCC5)CC6=CC=NC=C6)CO				lincs	LSM-42508;	;formula	C29H38N4O3
chebi:25814				p-N,N-bis(2-chloroethyl)amino-D-phenylalanine		CB3026	SGDBTWWWUNNDEQ-GFCCVEGCSA-N	D-Melphalan	N[C@H](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O	InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m1/s1	p-N,N-di-(2-chloroethyl)amino-D-phenylalanine		chebi:16733		cas	13045-94-8;	;kegg	C19442;	;formula	
chebi:32753				selenocysteinate(2-)		selenocysteine dianion	selenocysteinate(2-)	InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2	166.03734	2-amino-3-selenidopropanoate	selenocysteinate	ZKZBPNGNEQAJSX-UHFFFAOYSA-L	C3H5NO2Se	NC(C[Se-])C([O-])=O		chebi:33558		formula	C3H5NO2Se
chebi:117232				(3S,4aR,6aR,6bR,8aS,11S,12aS,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,14-diol		C[C@]12CC[C@](C[C@@H]1C3=CC(C4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]3(CC2)C)C)(C)C)O)C)O)(C)CO	InChI=1S/C30H50O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20-24,31-33H,8-15,17-18H2,1-7H3/t20-,21?,22+,23+,24?,26+,27-,28+,29+,30-/m1/s1	LOBOMSGBFMNHBJ-RVPNDLLZSA-N	C30H50O3	458.717				lincs	LSM-28681;	;formula	C30H50O3
chebi:111388				2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)thio]butanedioic acid		InChI=1S/C6H6N2O4S3/c9-3(10)1-2(4(11)12)14-6-8-7-5(13)15-6/h2H,1H2,(H,7,13)(H,9,10)(H,11,12)	266.321	C(C(C(=O)O)SC1=NNC(=S)S1)C(=O)O	C6H6N2O4S3	YUMSRJNRCPVTBZ-UHFFFAOYSA-N		chebi:35683		lincs	LSM-22844;	;formula	C6H6N2O4S3
chebi:101196				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		InChI=1S/C27H32N2O5/c30-16-24-26-22(14-20(33-24)15-25(31)28-12-11-17-5-2-1-3-6-17)21-13-19(9-10-23(21)34-26)29-27(32)18-7-4-8-18/h1-3,5-6,9-10,13,18,20,22,24,26,30H,4,7-8,11-12,14-16H2,(H,28,31)(H,29,32)/t20-,22+,24-,26-/m0/s1	XBPCNRNKOXKUQA-YXOQKGKWSA-N	464.554	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCCC5=CC=CC=C5	C27H32N2O5				lincs	LSM-12565;	;formula	C27H32N2O5
chebi:73060				(5Z)-tetradecenoylcarnitine		InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h12-13,19H,5-11,14-18H2,1-4H3/b13-12-	cis-5-tetradecenoylcarnitine	CCCCCCCC\\C=C/CCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	NNCBVXBBLABOCB-SEYXRHQNSA-N	C21H39NO4	3-[(5Z)-tetradec-5-enoyloxy]-4-(trimethylammonio)butanoate	3-[(5Z)-tetradec-5-enoyloxy]-4-(trimethylazaniumyl)butanoate	369.53870		chebi:17387		hmdb	HMDB02014;	;pmid	23315938;	;formula	C21H39NO4
chebi:130320				(6R,7S,8R)-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)C3=NC=CN=C3)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F	432.448	RBGWWDWZZPGPAM-FUDKSRODSA-N	InChI=1S/C24H21FN4O3/c25-18-3-1-2-17(10-18)15-4-6-16(7-5-15)23-20-12-28(13-22(31)29(20)21(23)14-30)24(32)19-11-26-8-9-27-19/h1-11,20-21,23,30H,12-14H2/t20-,21-,23-/m0/s1	C24H21FN4O3				lincs	LSM-41869;	;formula	C24H21FN4O3
chebi:108359				6-[4-oxo-2-[(4-oxo-2-pyrido[1,2-a]pyrimidinyl)methylthio]-3-thieno[3,2-d]pyrimidinyl]hexanoic acid		456.541	DKGBFEOLOMYBAT-UHFFFAOYSA-N	C21H20N4O4S2	C1=CC2=NC(=CC(=O)N2C=C1)CSC3=NC4=C(C(=O)N3CCCCCC(=O)O)SC=C4	InChI=1S/C21H20N4O4S2/c26-17-12-14(22-16-6-3-5-9-24(16)17)13-31-21-23-15-8-11-30-19(15)20(29)25(21)10-4-1-2-7-18(27)28/h3,5-6,8-9,11-12H,1-2,4,7,10,13H2,(H,27,28)				lincs	LSM-19735;	;formula	C21H20N4O4S2
chebi:91067				sphingomyelin 24:0		564.426726	C29H61N2O6P	sphingomyelin(24:0)	SM(24:0)	SM 24:0	*[C@@H](O)[C@@H](NC(=O)*)COP(OCC[N+](C)(C)C)(=O)[O-]		chebi:64583		formula	C29H61N2O6P
chebi:82050				Methylselenocysteine Se-oxide		Methylselenocysteine selenooxide	C4H9NO3Se	C[Se](=O)C[C@H](N)C(O)=O	WEFKWJANOGARQD-BUKSALPDSA-N	InChI=1S/C4H9NO3Se/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m0/s1	198.08000		chebi:83925		kegg	C18905;	;formula	C4H9NO3Se
chebi:75512				5-bromo-4-chloro-3-indolyl beta-D-glucosaminide		InChI=1S/C14H16BrClN2O5/c15-5-1-2-6-9(10(5)16)7(3-18-6)22-14-11(17)13(21)12(20)8(4-19)23-14/h1-3,8,11-14,18-21H,4,17H2/t8-,11-,12-,13-,14-/m1/s1	5-bromo-4-chloro-1H-indol-3-yl 2-amino-2-deoxy-beta-D-glucopyranoside	5-bromo-4-chloroindoxyl beta-D-glucosaminide	PFLXIUOIVYGOQQ-LXOGICJWSA-N	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)Oc1c[nH]c2ccc(Br)c(Cl)c12	C14H16BrClN2O5	407.64400		chebi:35373		formula	C14H16BrClN2O5
chebi:48518				3-isobutyl-1-methylxanthine		IBMX	C10H14N4O2				drugbank	DB07954;	;formula	C10H14N4O2
chebi:79231				bhas#22		InChI=1S/C19H36O7/c1-13(25-19-17(22)12-16(21)14(2)26-19)9-7-5-3-4-6-8-10-15(20)11-18(23)24/h13-17,19-22H,3-12H2,1-2H3,(H,23,24)/t13-,14+,15-,16-,17-,19-/m1/s1	C[C@H](CCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	376.48490	(3R,12R)-12-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxytridecanoic acid	ARJGFPSUJRWUSF-CQQDWVGSSA-N	3R-hydroxy-12R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tridecanoic acid	C19H36O7		chebi:61355	chebi:25384		cas	1355681-17-2;	;smid	bhas%2322%0D;	;reaxys	22233432;	;formula	C19H36O7;	;pmid	22239548
chebi:101206				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=N3)C	ZTXXWNNQGVNFQF-GLDPYIMESA-N	496.600	InChI=1S/C27H36N4O5/c1-6-9-25(32)29-20-11-12-23-21(14-20)26(33)30(4)16-24(35-5)18(2)15-31(19(3)17-36-23)27(34)22-10-7-8-13-28-22/h7-8,10-14,18-19,24H,6,9,15-17H2,1-5H3,(H,29,32)/t18-,19+,24-/m0/s1	C27H36N4O5		chebi:24995		lincs	LSM-12575;	;formula	C27H36N4O5
chebi:128564				N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-4-pyridinecarboxamide		C21H25N3O4	CN(C[C@H]1[C@@H]([C@H](N1C(=O)COC)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3	InChI=1S/C21H25N3O4/c1-23(21(27)16-8-10-22-11-9-16)12-17-20(15-6-4-3-5-7-15)18(13-25)24(17)19(26)14-28-2/h3-11,17-18,20,25H,12-14H2,1-2H3/t17-,18+,20-/m0/s1	383.442	GHQLUPTZEWPGCO-NSHGMRRFSA-N				lincs	LSM-40118;	;formula	C21H25N3O4
chebi:111478				1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		511.614	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@@H](C)CO	YWOLVGYTMULQAH-AXHZCLLHSA-N	C27H37N5O5	InChI=1S/C27H37N5O5/c1-17(2)28-26(35)29-21-11-12-23-22(13-21)25(34)32(19(4)16-33)14-18(3)24(37-23)15-31(5)27(36)30-20-9-7-6-8-10-20/h6-13,17-19,24,33H,14-16H2,1-5H3,(H,30,36)(H2,28,29,35)/t18-,19-,24+/m0/s1				lincs	LSM-22934;	;formula	C27H37N5O5
chebi:130606				(2R,3R)-2-(hydroxymethyl)-3-phenyl-N-propyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide		CCCNC(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3=CC=CC=N3)CO)C4=CC=CC=C4	InChI=1S/C22H28N4O2/c1-2-11-24-21(28)25-15-22(16-25)20(17-8-4-3-5-9-17)19(14-27)26(22)13-18-10-6-7-12-23-18/h3-10,12,19-20,27H,2,11,13-16H2,1H3,(H,24,28)/t19-,20+/m0/s1	YGYMJHANAHVBIU-VQTJNVASSA-N	C22H28N4O2	380.484				lincs	LSM-42155;	;formula	C22H28N4O2
chebi:109800				3-methyl-2-[[oxo-(4-pentoxyphenyl)methyl]amino]butanoic acid		307.385	HHFZQEVZQYBHAR-UHFFFAOYSA-N	InChI=1S/C17H25NO4/c1-4-5-6-11-22-14-9-7-13(8-10-14)16(19)18-15(12(2)3)17(20)21/h7-10,12,15H,4-6,11H2,1-3H3,(H,18,19)(H,20,21)	CCCCCOC1=CC=C(C=C1)C(=O)NC(C(C)C)C(=O)O	C17H25NO4		chebi:16180		lincs	LSM-21228;	;formula	C17H25NO4
chebi:71203				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		FQFWRDMICMXFKR-AVWCGHAOSA-N	Galb1-4GlcNAcb1-3Galb1-4GlcNAcb	Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta	C28H48N2O21	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O	748.68150	InChI=1S/C28H48N2O21/c1-7(35)29-13-17(39)22(11(5-33)45-25(13)44)50-28-21(43)24(16(38)10(4-32)47-28)51-26-14(30-8(2)36)18(40)23(12(6-34)48-26)49-27-20(42)19(41)15(37)9(3-31)46-27/h9-28,31-34,37-44H,3-6H2,1-2H3,(H,29,35)(H,30,36)/t9-,10-,11-,12-,13-,14-,15+,16+,17-,18-,19+,20-,21-,22-,23-,24+,25-,26+,27+,28+/m1/s1	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine		chebi:62130		reaxys	5234275;	;formula	C28H48N2O21;	;pmid	19443021	25568069
chebi:120921				N-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylacetamide		459.538	BONWHZNBACQUGP-UHFFFAOYSA-N	C27H29N3O4	InChI=1S/C27H29N3O4/c1-4-33-25-15-22(17-28-30-26(31)16-21-8-6-5-7-9-21)11-13-24(25)34-18-27(32)29-23-12-10-19(2)20(3)14-23/h5-15,17H,4,16,18H2,1-3H3,(H,29,32)(H,30,31)	CCOC1=C(C=CC(=C1)C=NNC(=O)CC2=CC=CC=C2)OCC(=O)NC3=CC(=C(C=C3)C)C		chebi:22160		lincs	LSM-32364;	;formula	C27H29N3O4
chebi:83465				sulcotrione		2-[2-chloro-4-(methylsulfonyl)benzoyl]cyclohexane-1,3-dione	InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3	CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1	PQTBTIFWAXVEPB-UHFFFAOYSA-N	C14H13ClO5S	328.76800		chebi:76224	chebi:23482		cas	99105-77-8;	;pesticides	sulcotrione;	;pmid	23821594	25331320	25052526;	;formula	C14H13ClO5S;	;reaxys	8155739
chebi:39032				N-cyclohexylpyrrolidine		InChI=1S/C10H19N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h10H,1-9H2	ULBBXWVIXXPSOD-UHFFFAOYSA-N	C10H19N	C1CCCCC1N2CCCC2	153.265	1-cyclohexylpyrrolidine				cas	7731-02-4;	;beilstein	104987;	;formula	C10H19N
chebi:109859				2-(3-bromophenyl)-N-(4,5-dihydrothiazol-2-yl)-4-quinolinecarboxamide		InChI=1S/C19H14BrN3OS/c20-13-5-3-4-12(10-13)17-11-15(14-6-1-2-7-16(14)22-17)18(24)23-19-21-8-9-25-19/h1-7,10-11H,8-9H2,(H,21,23,24)	412.304	C19H14BrN3OS	C1CSC(=N1)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC(=CC=C4)Br	PSAHNMPLXGWEFE-UHFFFAOYSA-N				lincs	LSM-21287;	;formula	C19H14BrN3OS
chebi:121789				N-(4-phenylmethoxyphenyl)-3-[4-(phenylmethyl)-1-piperazinyl]propanamide		C27H31N3O2	InChI=1S/C27H31N3O2/c31-27(15-16-29-17-19-30(20-18-29)21-23-7-3-1-4-8-23)28-25-11-13-26(14-12-25)32-22-24-9-5-2-6-10-24/h1-14H,15-22H2,(H,28,31)	429.555	C1CN(CCN1CCC(=O)NC2=CC=C(C=C2)OCC3=CC=CC=C3)CC4=CC=CC=C4	RWUIVHVVFWEECH-UHFFFAOYSA-N				lincs	LSM-33232;	;formula	C27H31N3O2
chebi:115226				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3)C	InChI=1S/C28H39N3O4/c1-6-10-27(32)29-23-13-14-25-24(15-23)28(33)30(4)18-26(34-5)20(2)16-31(21(3)19-35-25)17-22-11-8-7-9-12-22/h7-9,11-15,20-21,26H,6,10,16-19H2,1-5H3,(H,29,32)/t20-,21+,26-/m0/s1	PEHKQIRDOAVSKY-UZINWLIJSA-N	C28H39N3O4	481.628		chebi:24995		lincs	LSM-26684;	;formula	C28H39N3O4
chebi:404903		chebi:471574		ertapenem		InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14+,15-,16-/m1/s1	(4R,5S,6S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid	(4R,5S,6S)-3-((3S,5S)-5-((3-carboxyphenyl)carbamoyl)pyrrolidin-3-ylthio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid	(1R,5S,6S,8R,2'S,4'S)-2-(2-(3-carboxyphenylcarbamoyl)pyrrolidin-4-ylthio)-6-(1-hydroxyethyl)-1-methylcarbapenem-3-carboxylic acid	ertapenem	[H][C@]1(CN[C@@]([H])(C1)C(=O)Nc1cccc(c1)C(O)=O)SC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])[C@H]1C)C(O)=O	C22H25N3O7S	475.51500	ERTAPENEM	JUZNIMUFDBIJCM-ANEDZVCMSA-N		chebi:46770	chebi:46634		wikipedia	Ertapenem;	;cas	153832-46-3;	;kegg	D07908;	;formula	C22H25N3O7S;	;drugbank	DB00303;	;beilstein	9025520;	;patent	WO9315078	US5478820
chebi:25350				mevalonate		mevalonate anion	C6H11O4	KJTLQQUUPVSXIM-UHFFFAOYSA-M	147.14914	InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1	3,5-dihydroxy-3-methylpentanoate	CC(O)(CCO)CC([O-])=O		chebi:36059		beilstein	4383181;	;reaxys	4383181;	;formula	C6H11O4
chebi:124093				4,4,4-trifluoro-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	C22H32F3N3O6S	InChI=1S/C22H32F3N3O6S/c1-14-11-28(15(2)13-29)21(31)10-16-9-17(26-20(30)7-8-22(23,24)25)5-6-18(16)34-19(14)12-27(3)35(4,32)33/h5-6,9,14-15,19,29H,7-8,10-13H2,1-4H3,(H,26,30)/t14-,15-,19+/m0/s1	MUYWDFMIMRJRFU-YZVOILCLSA-N	523.568				lincs	LSM-35535;	;formula	C22H32F3N3O6S
chebi:125805				L-phenylalanine betaine		XTFQIRIHLGODFV-NSHDSACASA-N	L-N,N,N-trimethylphenylalanine	C12H17NO2	N,N,N-trimethyl-L-phenylalanine	207.269	C([C@H](CC1=CC=CC=C1)[N+](C)(C)C)([O-])=O	InChI=1S/C12H17NO2/c1-13(2,3)11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-/m0/s1	(2S)-3-phenyl-2-(trimethylazaniumyl)propanoate		chebi:90138		reaxys	3591811;	;formula	C12H17NO2
chebi:28307		chebi:8371	chebi:14871	chebi:26221		precorrin-3A		Precorrin 3A	C\\C1=C2\\N\\C(=C/C3=N/C(=C\\c4[nH]c(Cc5[nH]c1c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O	AILJETHLKULYHE-IHDLTXBCSA-N	C43H50N4O16	InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1	3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13,15-trimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid	878.87430		chebi:26228		beilstein	7070339;	;kegg	C05772;	;formula	C43H50N4O16
chebi:86397				monoacylglycerol 20:5		376.2614	[*]OCC(CO[*])O[*]	C23H36O4		chebi:17408		formula	C23H36O4
chebi:66192				tanghinin		3-beta-O-(2'-O-acetyl-alpha-L-thevetosyl)-14beta-hydroxy-7,8-epoxy-5beta-card-20(22)-enolide	InChI=1S/C32H46O10/c1-16-25(35)26(37-5)27(40-17(2)33)28(39-16)41-20-6-9-29(3)19(13-20)14-23-32(42-23)22(29)8-10-30(4)21(7-11-31(30,32)36)18-12-24(34)38-15-18/h12,16,19-23,25-28,35-36H,6-11,13-15H2,1-5H3/t16-,19-,20-,21+,22+,23+,25-,26+,27-,28-,29-,30+,31+,32+/m0/s1	[H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(C2)C[C@@]2([H])O[C@]22[C@]3([H])CC[C@]3(C)[C@H](CC[C@]23O)C2=CC(=O)OC2)O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC(C)=O	(3beta,5beta,7alpha)-3-[(2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxy-7,8-epoxycard-20(22)-enolide	C32H46O10	590.70160	3-((2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopranosyl)oxy)tanghinigenin	BTRWTSHCXGFFFL-PXZLNPEWSA-N		chebi:47622	chebi:26878	chebi:38092	chebi:32955		cas	25390-16-3;	;chemspider	16736053;	;pmid	15305009	2095717;	;formula	C32H46O10;	;reaxys	9890412
chebi:42416				formanilide		Formylaniline	DYDNPESBYVVLBO-UHFFFAOYSA-N	121.13660	C7H7NO	InChI=1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)	N-phenylformamide	Phenyl formamide	O=CNc1ccccc1	Formamidobenzene	N-Formylaniline		chebi:24079		cas	103-70-8;	;pdbechem	FAN;	;pmid	11148121	21582899;	;formula	C7H7NO;	;reaxys	906934
chebi:79446				3-Oxo-N-phenyl-N-(phenylmethyl)butanamide		267.32240	GCHBRJVXCCESDN-UHFFFAOYSA-N	CC(=O)CC(=O)N(Cc1ccccc1)c1ccccc1	InChI=1S/C17H17NO2/c1-14(19)12-17(20)18(16-10-6-3-7-11-16)13-15-8-4-2-5-9-15/h2-11H,12-13H2,1H3	C17H17NO2		chebi:13248		kegg	C14921;	;formula	C17H17NO2
chebi:103890				2-[(3-hydroxyphenyl)methylidene]-5,6-diphenyl-3-imidazo[2,1-b]thiazolone		InChI=1S/C24H16N2O2S/c27-19-13-7-8-16(14-19)15-20-23(28)26-22(18-11-5-2-6-12-18)21(25-24(26)29-20)17-9-3-1-4-10-17/h1-15,27H	396.463	C24H16N2O2S	C1=CC=C(C=C1)C2=C(N3C(=O)C(=CC4=CC(=CC=C4)O)SC3=N2)C5=CC=CC=C5	REHFCQCKUSKXCO-UHFFFAOYSA-N				lincs	LSM-15243;	;formula	C24H16N2O2S
chebi:122575				N-[(4S,7S,8S)-5-[cyclopentyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCCC3)C	C27H41N3O5	InChI=1S/C27H41N3O5/c1-6-9-25(31)28-21-12-13-23-22(14-21)27(33)29(4)16-24(34-5)18(2)15-30(19(3)17-35-23)26(32)20-10-7-8-11-20/h12-14,18-20,24H,6-11,15-17H2,1-5H3,(H,28,31)/t18-,19-,24+/m0/s1	487.633	MAKKLZBPABPJBZ-AXHZCLLHSA-N		chebi:24995		lincs	LSM-34018;	;formula	C27H41N3O5
chebi:88084				(2E,4E)-tetradecadienoyl-CoA		[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/C=C/CCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	C35H58N7O17P3S	trans,trans-2,4-tetradecadienoyl-CoA	InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h12-15,22-24,28-30,34,45-46H,4-11,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b13-12+,15-14+/t24-,28-,29-,30+,34-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E,4E)-tetradeca-2,4-dienoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	trans,trans-2,4-tetradecadienoyl-coenzyme A	(2E,4E)-tetradecadienoyl-coenzyme A	973.860	ULOGSHZMDLRQRY-INBGBNCRSA-N		chebi:33184	chebi:85556	chebi:51006		metacyc	CPD-15566;	;formula	C35H58N7O17P3S
chebi:119745				N-[[(4S,5R)-8-(2-cyclopropylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide		InChI=1S/C21H30N2O6S2/c1-15-12-23(16(2)14-24)31(27,28)21-10-9-18(8-7-17-5-6-17)11-19(21)29-20(15)13-22(3)30(4,25)26/h9-11,15-17,20,24H,5-6,12-14H2,1-4H3/t15-,16+,20-/m0/s1	C21H30N2O6S2	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CC3)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	MCOJFHYNZBKTQP-YRNRMSPPSA-N	470.606		chebi:35618		lincs	LSM-31189;	;formula	C21H30N2O6S2
chebi:61791				N-acetyl-6-O-sulfo-D-glucosamine		287.24400	C7H13NO9S	6-O-sulfo-GlcNAc	(SO3)->6-GlcNAc	InChI=1S/C7H13NO9S/c1-2(9)8-3-4(10)5(11)7(16-6(3)12)17-18(13,14)15/h3-7,10-12H,1H3,(H,8,9)(H,13,14,15)/t3-,4-,5+,6?,7-/m1/s1	VEZIBRSKPYBVCG-DXDUYESSSA-N	CC(=O)N[C@H]1C(O)O[C@H](OS(O)(=O)=O)[C@@H](O)[C@@H]1O	2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranose		chebi:24589		pmid	15697247	22846255;	;formula	C7H13NO9S;	;reaxys	21870660
chebi:133250				5-chloromuconolactone		KGCZGOVWTWDEQD-UHFFFAOYSA-M	175.547	O1C(C=CC1=O)C(C([O-])=O)Cl	C6H4ClO4	InChI=1S/C6H5ClO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-3,5H,(H,9,10)/p-1				pubchem	90658747;	;formula	C6H4ClO4;	;pmid	12218013
chebi:50446		chebi:11825	chebi:34336		3-(hydroxyamino)phenol		InChI=1S/C6H7NO2/c8-6-3-1-2-5(4-6)7-9/h1-4,7-9H	3-(hydroxyamino)phenol	NAKOPKHXTPVJIZ-UHFFFAOYSA-N	125.12532	C6H7NO2	3-hydroxyaminophenol	ONc1cccc(O)c1				beilstein	2081237;	;formula	125.12532	C6H7NO2
chebi:129069				(1S,2aR,8bR)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		341.380	CN1C[C@H]2[C@H]([C@H](N2C(=O)NC3=CC(=CC=C3)F)CO)C4=CC=CC=C41	UMCOQTBLKYTTJM-RCCFBDPRSA-N	InChI=1S/C19H20FN3O2/c1-22-10-16-18(14-7-2-3-8-15(14)22)17(11-24)23(16)19(25)21-13-6-4-5-12(20)9-13/h2-9,16-18,24H,10-11H2,1H3,(H,21,25)/t16-,17+,18+/m0/s1	C19H20FN3O2				lincs	LSM-40621;	;formula	C19H20FN3O2
chebi:87402				YTM-T		C34H27N5O8S	COc1cc2[nH]c(cc2cc1O)C(=O)n1ccc2c3cc([nH]c3c(O)cc12)C(=O)N1CCc2c1c(O)c(OC)c1[nH]c(cc21)C(=O)SC	S-methyl 5-hydroxy-6-[4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3,6-dihydropyrrolo[3,2-e]indole-2-carbonyl]-4-methoxy-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbothioate	665.67200	SGORHDMZLHXJRN-UHFFFAOYSA-N	InChI=1S/C34H27N5O8S/c1-46-26-12-19-14(9-24(26)40)8-20(35-19)32(43)38-6-4-15-17-10-21(36-27(17)25(41)13-23(15)38)33(44)39-7-5-16-18-11-22(34(45)48-3)37-28(18)31(47-2)30(42)29(16)39/h4,6,8-13,35-37,40-42H,5,7H2,1-3H3		chebi:35618	chebi:51277		pmid	22612591;	;formula	C34H27N5O8S;	;reaxys	22725943
chebi:90818				18(R)-HEPE(1-)		317.443	(5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate	(18R)-hydroxy-(5Z,8Z,11Z,14Z,16E)-icosapentaenoate(1-)	C20H29O3	InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/p-1/b6-4-,7-5-,12-10-,13-11-,17-15+/t19-/m1/s1	LRWYBGFSVUBWMO-UAAZXLHOSA-M	18R-hydroxy-(5Z,8Z,11Z,14Z,16E)-eicosapentaenoate(1-)	18R-hydroxy-icosapentaenoate	(5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosapentaenoate	C(\\CCCC([O-])=O)=C\\C/C=C\\C/C=C\\C\\C=C/C=C/[C@@H](CC)O	18R-hydroxy-eicosapentaenoate	18R-HEPE		chebi:57560	chebi:131874		pmid	11034610;	;formula	C20H29O3;	;metacyc	CPD66-68
chebi:36729				(20R)-20-hydroxypregn-4-en-3-one		(20R)-20-hydroxypregn-4-en-3-one	C21H32O2	20beta-dihydroprogesterone	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@H](C)O	InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16+,17-,18+,19+,20+,21-/m1/s1	RWBRUCCWZPSBFC-SJOKZOANSA-N	20beta-hydroxy-4-pregnen-3-one	316.47758	20beta-hydroxypregn-4-en-3-one		chebi:36728		beilstein	5754300	2220568;	;cas	145-15-3;	;formula	C21H32O2
chebi:51587				subphthalocyanine		C24H14N6	PMJMHCXAGMRGBZ-UHFFFAOYSA-N	386.40840	InChI=1S/C24H14N6/c1-2-8-14-13(7-1)19-25-20(14)29-22-17-11-5-6-12-18(17)24(27-22)30-23-16-10-4-3-9-15(16)21(26-23)28-19/h1-12H,(H2,25,26,27,28,29,30)	(2Z,10Z,20Z)-2,11,20,28,29,30-hexaazaheptacyclo[19.6.1.1(3,10).1(12,19).0(4,9).0(13,18).0(22,27)]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene	c1ccc2c3nc(nc4[nH]c(nc5[nH]c(n3)c3ccccc53)c3ccccc43)c2c1				formula	C24H14N6
chebi:97664				N-[3-(dimethylamino)propyl]-2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide		427.560	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)NCCCN(C)C	InChI=1S/C20H33N3O5S/c1-15-5-8-17(9-6-15)29(26,27)22-18-10-7-16(28-19(18)14-24)13-20(25)21-11-4-12-23(2)3/h5-6,8-9,16,18-19,22,24H,4,7,10-14H2,1-3H3,(H,21,25)/t16-,18-,19-/m0/s1	C20H33N3O5S	ZAZOOTZCNDNOOW-WDSOQIARSA-N				lincs	LSM-9043;	;formula	C20H33N3O5S
chebi:119921				3-(methylthio)-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole		C10H8F3N3S	InChI=1S/C10H8F3N3S/c1-17-9-14-8(15-16-9)6-2-4-7(5-3-6)10(11,12)13/h2-5H,1H3,(H,14,15,16)	CSC1=NNC(=N1)C2=CC=C(C=C2)C(F)(F)F	259.252	GTRWSTBFARSWCZ-UHFFFAOYSA-N				lincs	LSM-31364;	;formula	C10H8F3N3S
chebi:90741				L-leucylglycine 2-naphthylamide		313.395	REBHTGLALGGOMA-INIZCTEOSA-N	leucylglycine 2-naphthylamide	Leu-Gly 2-naphthylamide	InChI=1S/C18H23N3O2/c1-12(2)9-16(19)18(23)20-11-17(22)21-15-8-7-13-5-3-4-6-14(13)10-15/h3-8,10,12,16H,9,11,19H2,1-2H3,(H,20,23)(H,21,22)/t16-/m0/s1	L-leucyl-N-naphthalen-2-ylglycinamide	C(=O)([C@@H](N)CC(C)C)NCC(=O)NC=1C=CC2=C(C1)C=CC=C2	L-Leu-Gly 2-naphthylamide	C18H23N3O2		chebi:46761	chebi:88330		reaxys	3623795;	;formula	C18H23N3O2
chebi:120143				1-[(2R,3R,6R)-6-[2-[4-(4-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propan-2-ylurea		C20H28FN5O3	405.467	CC(C)NC(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CCN2C=C(N=N2)C3=CC=C(C=C3)F	InChI=1S/C20H28FN5O3/c1-13(2)22-20(28)23-17-8-7-16(29-19(17)12-27)9-10-26-11-18(24-25-26)14-3-5-15(21)6-4-14/h3-6,11,13,16-17,19,27H,7-10,12H2,1-2H3,(H2,22,23,28)/t16-,17-,19+/m1/s1	IVGXTVZUVQFGHY-LMMKCTJWSA-N				lincs	LSM-31586;	;formula	C20H28FN5O3
chebi:96712				(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C23H28F3N3O3/c1-15-11-29(16(2)14-30)22(31)19-8-5-9-27-21(19)32-20(15)13-28(3)12-17-6-4-7-18(10-17)23(24,25)26/h4-10,15-16,20,30H,11-14H2,1-3H3/t15-,16+,20-/m0/s1	C23H28F3N3O3	C[C@H]1CN(C(=O)C2=C(N=CC=C2)O[C@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)[C@H](C)CO	XBEPEKYUPLRUNJ-YRNRMSPPSA-N	451.483				lincs	LSM-8091;	;formula	C23H28F3N3O3
chebi:115499				3-[3-[[2-oxo-2-(1,2,5-trimethyl-3-pyrrolyl)ethyl]thio]propyl]-1H-benzimidazol-2-one		InChI=1S/C19H23N3O2S/c1-13-11-15(14(2)21(13)3)18(23)12-25-10-6-9-22-17-8-5-4-7-16(17)20-19(22)24/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(H,20,24)	YDQQNESQPSLCCD-UHFFFAOYSA-N	CC1=CC(=C(N1C)C)C(=O)CSCCCN2C3=CC=CC=C3NC2=O	C19H23N3O2S	357.472				lincs	LSM-26956;	;formula	C19H23N3O2S
chebi:96585				N-[[(2R,3R)-8-(4-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(2-pyridinyl)acetamide		C28H31FN4O4	506.570	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)F)O[C@H]1CN(C)C(=O)CC4=CC=CC=N4)[C@@H](C)CO	ZMBSZSRZHSICHB-WYEJZRMESA-N	InChI=1S/C28H31FN4O4/c1-18-15-33(19(2)17-34)28(36)24-12-21(20-7-9-22(29)10-8-20)14-31-27(24)37-25(18)16-32(3)26(35)13-23-6-4-5-11-30-23/h4-12,14,18-19,25,34H,13,15-17H2,1-3H3/t18-,19+,25+/m1/s1				lincs	LSM-7964;	;formula	C28H31FN4O4
chebi:93141				4-tert-butyl-N-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]benzamide		C18H18ClN5O	InChI=1S/C18H18ClN5O/c1-18(2,3)12-6-4-11(5-7-12)17(25)20-15-10-13(19)8-9-14(15)16-21-23-24-22-16/h4-10H,1-3H3,(H,20,25)(H,21,22,23,24)	CCAYEYRKEDRZLK-UHFFFAOYSA-N	355.822	CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)Cl)C3=NNN=N3		chebi:22702		lincs	LSM-3454;	;formula	C18H18ClN5O
chebi:17246		chebi:26209	chebi:14866	chebi:8328		poly(vinyl alcohol) macromolecule		a polyvinyl alcohol	poly(1-hydroxyethylene)	PVA	poly(vinyl alcohol)	(C2H4O)nH2	Polyvinyl alcohol	0.0				cas	9002-89-5;	;wikipedia	Poly(vinyl_alcohol);	;kegg	D02320	C00980;	;pmid	21628086	22370251	22040352	22514196	22789109	22849091	22275820	21680612	22435602	22748429	22592478	22278052	22036988	23039272	22793061	22252656	23012555;	;formula	(C2H4O)nH2
chebi:126822				N-[(3S,9R,10R)-9-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		BZCYEFWYEYUQFU-LRKPSKMWSA-N	InChI=1S/C34H45F3N4O8/c1-21-17-41(22(2)19-42)32(44)26-15-24(38-31(43)12-13-34(35,36)37)8-10-27(26)49-23(3)7-5-6-14-46-30(21)18-40(4)33(45)39-25-9-11-28-29(16-25)48-20-47-28/h8-11,15-16,21-23,30,42H,5-7,12-14,17-20H2,1-4H3,(H,38,43)(H,39,45)/t21-,22-,23+,30+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4	C34H45F3N4O8	694.740		chebi:24995		lincs	LSM-38385;	;formula	C34H45F3N4O8
chebi:72681				(3S)-versiconol acetate		CC(=O)OCC[C@H](CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O	402.35150	InChI=1S/C20H18O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/t9-/m1/s1	(3S)-4-hydroxy-3-(1,3,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)butyl acetate	C20H18O9	BWYUKBCRHDFWFF-SECBINFHSA-N		chebi:71657		formula	C20H18O9
chebi:212				(3S)-3-isopropenyl-6-oxoheptanoyl-CoA		InChI=1S/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20+,24+,25+,26-,30+/m0/s1	(3S)-3-isopropenyl-6-oxoenanthoyl-CoA	C31H50N7O18P3S	933.75236	(3S)-3-isopropenyl-6-oxoheptanoyl-coenzyme A	(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA	(3S)-3-isopropenyl-6-oxoenanthoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	CC(=O)CC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(C)=C	VMTHAXKUEKKCEY-PNPVFPMQSA-N		chebi:61903	chebi:51006	chebi:61912		kegg	C11421;	;formula	C31H50N7O18P3S
chebi:71282				alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp		N-acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose	alpha-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	910.82210	C34H58N2O26	QQDGZADBLXPDJJ-BDDXEPRMSA-N	GlcNAcalpha1-4Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta	InChI=1S/C34H58N2O26/c1-8(42)35-15-19(46)17(44)10(3-37)55-31(15)59-28-14(7-41)58-33(24(51)22(28)49)60-26-13(6-40)57-32(16(20(26)47)36-9(2)43)62-29-18(45)11(4-38)56-34(25(29)52)61-27-12(5-39)54-30(53)23(50)21(27)48/h10-34,37-41,44-53H,3-7H2,1-2H3,(H,35,42)(H,36,43)/t10-,11-,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33+,34+/m1/s1	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]1CO)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O				pmid	19443021;	;formula	C34H58N2O26
chebi:80376				1,2-Anthracenediol		UTCOUOISVRSLSH-UHFFFAOYSA-N	C14H10O2	InChI=1S/C14H10O2/c15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)16/h1-8,15-16H	Oc1ccc2cc3ccccc3cc2c1O	210.22800				cas	577-95-7;	;kegg	C16204;	;formula	C14H10O2
chebi:17164		chebi:26749	chebi:15105	chebi:9248		stachyose		Stachyose	O-alpha-D-galactopyranosyl-(1->6)o-alpha-D-galactopyranosyl-(1->6)O-alpha-D-galactopyranosyl-beta-D-fructofuranoside	alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf	OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1	UQZIYBXSHAGNOE-XNSRJBNMSA-N	stachyose	beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside	666.57770	C24H42O21				wikipedia	Stachyose;	;kegg	G00278	C01613;	;hmdb	HMDB03553;	;formula	C24H42O21;	;cas	10094-58-3	470-55-3;	;pmid	18970754	7524207	16656948	8528153	16658766	10334866	21421343	11789231	12801075	16666190	10652123	9629861	8479952	16668659	1255266;	;knapsack	C00001150;	;reaxys	1445746	74246	1696669
chebi:117041				LSM-28489		CN1CC2=CC3=CC=CC=C3OC24C(=CC5=CC=CC=C5O4)C1	AEYQPEUDXAQAFL-UHFFFAOYSA-N	303.355	C20H17NO2	InChI=1S/C20H17NO2/c1-21-12-16-10-14-6-2-4-8-18(14)22-20(16)17(13-21)11-15-7-3-5-9-19(15)23-20/h2-11H,12-13H2,1H3				lincs	LSM-28489;	;formula	C20H17NO2
chebi:126436				cyclohexyl-[(2S,3R)-2-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone		434.571	InChI=1S/C27H34N2O3/c1-32-23-14-8-9-20(15-23)16-29-24(17-30)25(21-10-4-2-5-11-21)27(29)18-28(19-27)26(31)22-12-6-3-7-13-22/h2,4-5,8-11,14-15,22,24-25,30H,3,6-7,12-13,16-19H2,1H3/t24-,25-/m1/s1	C27H34N2O3	PFMWKVKHLLGSFC-JWQCQUIFSA-N	COC1=CC=CC(=C1)CN2[C@@H]([C@H](C23CN(C3)C(=O)C4CCCCC4)C5=CC=CC=C5)CO				lincs	LSM-38000;	;formula	C27H34N2O3
chebi:102549				(3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=NC=C4)C(=O)NCC5=CC6=C(C=C5)OCO6	598.714	OLAATLBQFXJPIK-AMDSOUHQSA-N	C33H34N4O5S	InChI=1S/C33H34N4O5S/c1-33(2,3)43(40)37-19-25-17-26(32(39)35-18-21-7-8-28-29(15-21)42-20-41-28)36-31(30(25)27(37)11-14-38)24-6-4-5-23(16-24)22-9-12-34-13-10-22/h4-10,12-13,15-17,27,38H,11,14,18-20H2,1-3H3,(H,35,39)/t27-,43-/m0/s1				lincs	LSM-13896;	;formula	C33H34N4O5S
chebi:35372		chebi:12928	chebi:20938	chebi:57910		D-fuconate		C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O	6-deoxy-D-galactonate	179.14790	D-fuconate	InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4+,5-/m1/s1	NBFWIISVIFCMDK-MGCNEYSASA-M	C6H11O6		chebi:24115		beilstein	6115580;	;formula	C6H11O6
chebi:104732				3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		InChI=1S/C32H46N4O7/c1-21-17-36(22(2)19-37)31(38)26-16-25(34(4)5)11-13-27(26)43-23(3)9-7-8-14-40-30(21)18-35(6)32(39)33-24-10-12-28-29(15-24)42-20-41-28/h10-13,15-16,21-23,30,37H,7-9,14,17-20H2,1-6H3,(H,33,39)/t21-,22+,23-,30-/m1/s1	C32H46N4O7	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4	598.731	SIEZSLVXLUPDNY-UAXFNLPOSA-N		chebi:24995		lincs	LSM-16095;	;formula	C32H46N4O7
chebi:124454				4-(dimethylamino)-N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		InChI=1S/C28H41N5O4/c1-20-16-33(21(2)19-34)28(36)24-15-23(30-27(35)7-6-14-31(3)4)8-9-25(24)37-26(20)18-32(5)17-22-10-12-29-13-11-22/h8-13,15,20-21,26,34H,6-7,14,16-19H2,1-5H3,(H,30,35)/t20-,21-,26+/m1/s1	511.657	MVSRNOMMKUCTOT-YPCDYVTLSA-N	C28H41N5O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO				lincs	LSM-35896;	;formula	C28H41N5O4
chebi:123078				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C27H32N2O5/c30-16-24-27-22(14-20(33-24)15-25(31)28-11-10-17-4-2-1-3-5-17)21-13-19(8-9-23(21)34-27)29-26(32)12-18-6-7-18/h1-5,8-9,13,18,20,22,24,27,30H,6-7,10-12,14-16H2,(H,28,31)(H,29,32)/t20-,22+,24-,27-/m1/s1	YWCZLJIWAJYPHK-YIPBLFEHSA-N	464.554	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCCC5=CC=CC=C5	C27H32N2O5				lincs	LSM-34521;	;formula	C27H32N2O5
chebi:106866				N-[[(3R,9R,10S)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		OQPYQZIBKYAWRE-ZQIYOYMASA-N	C35H50N4O6	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h13-18,20,24-27,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26+,32-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	622.796		chebi:24995		lincs	LSM-18221;	;formula	C35H50N4O6
chebi:77813				8-cyclohexyl-2,3,3a,4,5,6-hexahydropyrazino[3,2,1-jk]carbazole		C20H26N2	AUXCHYJDVJZEPG-UHFFFAOYSA-N	C1CCC(CC1)c1ccc2n3CCNC4CCCc(c34)c2c1	InChI=1S/C20H26N2/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18/h9-10,13-14,18,21H,1-8,11-12H2	8-cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole	294.43380				lincs	LSM-1624;	;formula	C20H26N2
chebi:108287				2-[6-(cyclohexylamino)-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol		InChI=1S/C16H23N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h7-10,12-13,16,22-24H,1-6H2,(H,17,18,20)	349.386	C16H23N5O4	SZBULDQSDUXAPJ-UHFFFAOYSA-N	C1CCC(CC1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O		chebi:26394		lincs	LSM-19664;	;formula	C16H23N5O4
chebi:133795				(17S)-HPDoHE(1-)		(17S)-HPDHA(1-)	InChI=1S/C22H32O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11-16,19,21,25H,2,4,9-10,17-18,20H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m0/s1	C22H31O4	BNHQALRBDJVUQB-YTQNUIGOSA-M	(17S)-hydroperoxy-(4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoate	(17S)-hydroperoxy-(4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoate(1-)	[O-]C(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\CC)OO)=O	359.480		chebi:131864		pmid	19324874;	;formula	C22H31O4
chebi:128529				N-[(3R,9S,10S)-9-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	656.778	C33H51F3N4O6	InChI=1S/C33H51F3N4O6/c1-22-19-40(23(2)21-41)31(43)27-18-26(37-30(42)15-16-33(34,35)36)13-14-28(27)46-24(3)10-8-9-17-45-29(22)20-39(4)32(44)38-25-11-6-5-7-12-25/h13-14,18,22-25,29,41H,5-12,15-17,19-21H2,1-4H3,(H,37,42)(H,38,44)/t22-,23+,24+,29+/m0/s1	VCBFKXUOUMVBRD-CMSZEEODSA-N		chebi:24995		lincs	LSM-40083;	;formula	C33H51F3N4O6
chebi:84555				1-(1Z-octadecenyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine		1-(1-enyl-stearoyl)-2-linoleoyl-GPC (P-18:0/18:2)	C44H84NO7P	PWPOLLAYFXIWOQ-PXSMKGAESA-N	[C@@H](CO/C=C\\CCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC	1-(1-Enyl-stearoyl)-2-linoleoyl-sn-glycero-3-phosphocholine	1-(1-enyl-stearoyl)-2-linoleoyl-GPC	(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propyl 2-(trimethylammonio)ethyl phosphate	GPC(P-18:0/18:2)	PC(P-18:0/18:2(9Z,12Z))	InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,36,39,43H,6-14,16,18-20,22,24-35,37-38,40-42H2,1-5H3/b17-15-,23-21-,39-36-/t43-/m1/s1	770.116	PC(P-18:0/18:2)		chebi:77286	chebi:85862		hmdb	HMDB11244;	;pmid	24023812;	;formula	C44H84NO7P;	;lipid_maps_instance	LMGP01030058
chebi:110455				2-[(1S,3R,4aS,9aR)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		C22H26N2O6S	InChI=1S/C22H26N2O6S/c1-24(2)21(26)12-15-11-18-17-10-14(23-31(27,28)16-6-4-3-5-7-16)8-9-19(17)30-22(18)20(13-25)29-15/h3-10,15,18,20,22-23,25H,11-13H2,1-2H3/t15-,18+,20+,22-/m1/s1	FIBNIYVZMCRVDE-LAKFJOCUSA-N	446.519	CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4		chebi:35358		lincs	LSM-21902;	;formula	C22H26N2O6S
chebi:96152				1-[[(4R,5R)-8-[(3R)-3-hydroxybut-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea		481.607	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@@H](C)O)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	VEFOSOMUCSIFLK-IIMDRIAPSA-N	InChI=1S/C23H35N3O6S/c1-15(2)24-23(29)25(6)13-21-16(3)12-26(17(4)14-27)33(30,31)22-10-9-19(8-7-18(5)28)11-20(22)32-21/h9-11,15-18,21,27-28H,12-14H2,1-6H3,(H,24,29)/t16-,17+,18-,21+/m1/s1	C23H35N3O6S		chebi:35618		lincs	LSM-7531;	;formula	C23H35N3O6S
chebi:51634				indol-7-one		InChI=1S/C8H5NO/c10-7-3-1-2-6-4-5-9-8(6)7/h1-5H	O=C1C=CC=C2C=CN=C12	UVDGWJRJTOCJTR-UHFFFAOYSA-N	C8H5NO	131.13144	7H-indol-7-one		chebi:51623		formula	C8H5NO
chebi:90970				1alpha,23(S),25-trihydroxyvitamin D3		1,23,25-Trihydroxycholecalciferol	(1S,3R,5Z,7E,23S)-9,10-secocholesta-5,7,10-triene-1,3,23,25-tetrol	C27H44O4	1alpha,23S,25-trihydroxycholecalciferol	C1[C@]2([C@](/C(=C/C=C/3\\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)C[C@@H](CC(C)(C)O)O)[H])[H])C	NHRGJVVEKNHIIE-KWJCNBFNSA-N	432.637	InChI=1S/C27H44O4/c1-17(13-22(29)16-26(3,4)31)23-10-11-24-19(7-6-12-27(23,24)5)8-9-20-14-21(28)15-25(30)18(20)2/h8-9,17,21-25,28-31H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,22+,23-,24+,25+,27-/m1/s1	1,23,25-Trihydroxyvitamin D3	1alpha,23S,25-trihydroxy vitamin D3	1alpha,23S,25-(OH)3D3				cas	86701-33-9;	;pmid	6548386	6688522	6323135	16617161	17646648;	;formula	C27H44O4;	;reaxys	8813277
chebi:97494				1-[(2R,3S,6R)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-3-(3-methoxyphenyl)urea		COC1=CC=CC(=C1)NC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)N3CCCCC3	LPRUTVLBIHKZIS-QYZOEREBSA-N	C21H31N3O5	InChI=1S/C21H31N3O5/c1-28-16-7-5-6-15(12-16)22-21(27)23-18-9-8-17(29-19(18)14-25)13-20(26)24-10-3-2-4-11-24/h5-7,12,17-19,25H,2-4,8-11,13-14H2,1H3,(H2,22,23,27)/t17-,18+,19+/m1/s1	405.489				lincs	LSM-8873;	;formula	C21H31N3O5
chebi:116236				2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-6-phenylthiazolo[3,2-b][1,2,4]triazine-3,7-dione		449.524	InChI=1S/C24H23N3O4S/c1-15(2)11-12-31-18-10-9-16(13-19(18)30-3)14-20-23(29)27-24(32-20)25-22(28)21(26-27)17-7-5-4-6-8-17/h4-10,13-15H,11-12H2,1-3H3	CC(C)CCOC1=C(C=C(C=C1)C=C2C(=O)N3C(=NC(=O)C(=N3)C4=CC=CC=C4)S2)OC	LLGXDNBBUQAQNN-UHFFFAOYSA-N	C24H23N3O4S		chebi:51683		lincs	LSM-27691;	;formula	C24H23N3O4S
chebi:37658		chebi:7740	chebi:25662		oleanolic acid 3-O-beta-D-glucosiduronic acid		3-O-(beta-D-Glucopyranuronosyl)oleanolic acid	[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O	Oleanoic acid 3-O-glucuronide	C36H56O9	632.82444	Momordin Ib	Glycoside St-E	InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1	oleanolic acid 3-O-glucuronide	IUCHKMAZAWJNBJ-RCYXVVTDSA-N	Calenduloside E	28-hydroxy-28-oxoolean-12-en-3beta-yl beta-D-glucopyranosiduronic acid	Polysciasaponin P7	Silphioside F		chebi:15341		cas	26020-14-4;	;kegg	C08964;	;knapsack	C00003538;	;formula	C36H56O9
chebi:105258				2-[[5-(4-methylphenyl)-3-thiazolo[2,3-c][1,2,4]triazolyl]thio]-N-(6-methyl-2-pyridinyl)acetamide		CC1=CC=C(C=C1)C2=CSC3=NN=C(N23)SCC(=O)NC4=CC=CC(=N4)C	SZBFVDNXMONBOA-UHFFFAOYSA-N	C19H17N5OS2	395.504	InChI=1S/C19H17N5OS2/c1-12-6-8-14(9-7-12)15-10-26-18-22-23-19(24(15)18)27-11-17(25)21-16-5-3-4-13(2)20-16/h3-10H,11H2,1-2H3,(H,20,21,25)				lincs	LSM-16621;	;formula	C19H17N5OS2
chebi:58061				salutaridinium(1+)		COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O	328.38230	4-hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-17-ium-7-one	salutaridine	InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/p+1/t13-,19+/m1/s1	GVTRUVGBZQJVTF-YJYMSZOUSA-O	C19H22NO4	salutaridine(1+)	salutaridinium cation	salutaridine cation				formula	C19H22NO4
chebi:127448				4-[4-[(6R,7R,8S)-8-(hydroxymethyl)-2-oxo-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile		CCC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N	389.448	InChI=1S/C23H23N3O3/c1-2-21(28)25-12-19-23(20(14-27)26(19)22(29)13-25)18-9-7-17(8-10-18)16-5-3-15(11-24)4-6-16/h3-10,19-20,23,27H,2,12-14H2,1H3/t19-,20+,23+/m0/s1	DEKGAOOYVBFWKT-MIZPHKNDSA-N	C23H23N3O3		chebi:18379		lincs	LSM-39006;	;formula	C23H23N3O3
chebi:88976				TG(18:1(9Z)/16:0/18:3(9Z,12Z,15Z))[iso6]		Tracylglycerol(52:4)	855.365	1-Oleoyl-2-palmitoyl-3-a-linolenoyl-glycerol	TG(18:1n9/16:0/18:3n3)	Tracylglycerol(18:1w9/16:0/18:3w3)	1-Oleoyl-2-palmitoyl-3-alpha-linolenoyl-glycerol	TAG(18:1w9/16:0/18:3w3)	InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-28,52H,4-6,8-9,11-15,17-18,20-24,29-51H2,1-3H3/b10-7-,19-16-,27-25-,28-26-/t52-/m0/s1	Tracylglycerol(18:1n9/16:0/18:3n3)	TG(18:1w9/16:0/18:3w3)	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O	TG(52:4)	ANDPOPXUMPRTAL-DMVFSZKGSA-N	TAG(52:4)	TAG(18:1/16:0/18:3)	Triacylglycerol	(2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	TAG(18:1n9/16:0/18:3n3)	Tracylglycerol(18:1/16:0/18:3)	TG(18:1/16:0/18:3)	C55H98O6	Triglyceride		chebi:17855		hmdb	HMDB10451;	;pmid	20671299;	;formula	C55H98O6
chebi:58177				testolate		C19H27O4	13-hydroxy-3-oxo-13,17-secoandrost-4-en-17-oate	InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/p-1/t14-,15+,16+,18+,19+/m1/s1	testolate(1-)	testolate anion	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@](C)(O)[C@@]2([H])CCC([O-])=O	319.41530	testolate	KMUJXIPRPXRPTP-DZBHQSCQSA-M		chebi:50160		formula	C19H27O4
chebi:46359				[(1R)-1-hydroxy-3-methylbutyl]thiamine diphosphate		[H]O[C@@]([H])(c1sc(c([n+]1C([H])([H])c1c([H])nc(nc1N([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])O[P@@](=O)(O[H])OP(=O)(O[H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	511.44784	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(1R)-1-hydroxy-3-methylbutyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium	OZAWOYZVNPQFFO-CQSZACIVSA-O	C17H29N4O8P2S	InChI=1S/C17H28N4O8P2S/c1-10(2)7-14(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)15(32-17)5-6-28-31(26,27)29-30(23,24)25/h8,10,14,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1/t14-/m1/s1		chebi:29143		pdbechem	WWF;	;formula	C17H29N4O8P2S
chebi:10322				alpha-Obscurine		C17H26N2O	274.402	C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]3(C1)[C@@H]2CCCN3C	alpha-Obscurine	InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1	HXJHQEWSHQXRPH-IPJQOSJUSA-N				cas	596-55-4;	;kegg	C09889;	;knapsack	C00001951;	;formula	C17H26N2O
chebi:109748				N-[3-(3,5-dimethyl-1-piperidinyl)propyl]-1-[[5-methyl-2-(2-methylphenyl)-4-oxazolyl]methyl]-4-piperidinecarboxamide		InChI=1S/C28H42N4O2/c1-20-16-21(2)18-32(17-20)13-7-12-29-27(33)24-10-14-31(15-11-24)19-26-23(4)34-28(30-26)25-9-6-5-8-22(25)3/h5-6,8-9,20-21,24H,7,10-19H2,1-4H3,(H,29,33)	CC1CC(CN(C1)CCCNC(=O)C2CCN(CC2)CC3=C(OC(=N3)C4=CC=CC=C4C)C)C	466.660	MRHJNIMUABLZHR-UHFFFAOYSA-N	C28H42N4O2				lincs	LSM-21176;	;formula	C28H42N4O2
chebi:109839				N-[(4-sulfamoylanilino)-sulfanylidenemethyl]-1,3-benzodioxole-5-carboxamide		C1OC2=C(O1)C=C(C=C2)C(=O)NC(=S)NC3=CC=C(C=C3)S(=O)(=O)N	C15H13N3O5S2	InChI=1S/C15H13N3O5S2/c16-25(20,21)11-4-2-10(3-5-11)17-15(24)18-14(19)9-1-6-12-13(7-9)23-8-22-12/h1-7H,8H2,(H2,16,20,21)(H2,17,18,19,24)	XJYZIRYULSLJTH-UHFFFAOYSA-N	379.414				lincs	LSM-21267;	;formula	C15H13N3O5S2
chebi:90156				2-methylhexanoyl-CoA(4-)		[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCC)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	2-methylcaproyl-CoA(4-)	2-methylcaproyl-coenzyme A(4-)	InChI=1S/C28H48N7O17P3S/c1-5-6-7-16(2)27(40)56-11-10-30-18(36)8-9-31-25(39)22(38)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,5-13H2,1-4H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t16?,17-,20-,21-,22+,26-/m1/s1	C28H44N7O17P3S	QZBBWKARTWOCMU-CRVKRRNDSA-J	2-methylhexanoyl-coenzyme A(4-)	2-methylhexanoyl-CoA	875.674		chebi:77636		formula	C28H44N7O17P3S
chebi:71995				alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	IDNBCPDOXIQLSO-ZESRDZFBSA-N	InChI=1S/C67H111N5O49/c1-16(80)68-31-21(85)6-67(66(103)104,121-54(31)36(87)22(86)7-73)106-15-30-40(91)46(97)49(100)62(114-30)116-52-27(12-78)112-61(35(45(52)96)72-20(5)84)120-57-48(99)39(90)25(10-76)110-65(57)118-55-41(92)29(14-105-64-56(47(98)38(89)24(9-75)109-64)119-59-33(70-18(3)82)42(93)37(88)23(8-74)108-59)113-63(50(55)101)117-53-28(13-79)111-60(34(44(53)95)71-19(4)83)115-51-26(11-77)107-58(102)32(43(51)94)69-17(2)81/h21-65,73-79,85-102H,6-15H2,1-5H3,(H,68,80)(H,69,81)(H,70,82)(H,71,83)(H,72,84)(H,103,104)/t21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41+,42+,43+,44+,45+,46-,47-,48-,49+,50-,51+,52+,53+,54+,55-,56-,57-,58+,59-,60-,61-,62-,63-,64-,65+,67+/m0/s1	alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	C67H111N5O49	GlcNAcb1-2Mana1-6(Neu5Aca2-6Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	1770.60230	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-2Manalpha1-3(GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAc				pmid	19443021	25568069;	;formula	C67H111N5O49
chebi:101227				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		InChI=1S/C30H30F3N3O5/c1-17(18-5-3-2-4-6-18)34-27(38)15-22-14-24-23-13-21(11-12-25(23)41-28(24)26(16-37)40-22)36-29(39)35-20-9-7-19(8-10-20)30(31,32)33/h2-13,17,22,24,26,28,37H,14-16H2,1H3,(H,34,38)(H2,35,36,39)/t17-,22+,24+,26+,28-/m0/s1	HZCFRKFPOJNJBV-BEYJYYPNSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F	569.573	C30H30F3N3O5				lincs	LSM-12595;	;formula	C30H30F3N3O5
chebi:71148				N-(2-hydroxyoctacosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		YTFZUKPDWZCMON-XFHLCJSBSA-N	C51H99NO9	1-O-beta-D-glucosyl-N-(2-hydroxyoctacosanoyl)-15-methylhexadecasphing-4-enine	CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	InChI=1S/C51H99NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30-33-36-39-45(55)50(59)52-43(41-60-51-49(58)48(57)47(56)46(40-53)61-51)44(54)38-35-32-29-27-24-25-28-31-34-37-42(2)3/h35,38,42-49,51,53-58H,4-34,36-37,39-41H2,1-3H3,(H,52,59)/b38-35+/t43-,44+,45?,46+,47+,48-,49+,51+/m0/s1	870.33310		chebi:70815		formula	C51H99NO9
chebi:1196				2-Methylaminoadenosine		InChI=1S/C11H16N6O4/c1-13-11-15-8(12)5-9(16-11)17(3-14-5)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H3,12,13,15,16)/t4-,6-,7-,10-/m1/s1	C11H16N6O4	CNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	2-Methylaminoadenosine	296.283	UZWXAPMSNDKDNK-KQYNXXCUSA-N		chebi:26394		cas	13364-95-9;	;kegg	C03218;	;formula	C11H16N6O4
chebi:105116				1-[2-(dimethylamino)ethyl]-3-(2,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea		CC1=CC(=C(C=C1)NC(=S)N(CCN(C)C)CC2=CC=CS2)C	347.544	VHTGDWPHWBLKIS-UHFFFAOYSA-N	InChI=1S/C18H25N3S2/c1-14-7-8-17(15(2)12-14)19-18(22)21(10-9-20(3)4)13-16-6-5-11-23-16/h5-8,11-12H,9-10,13H2,1-4H3,(H,19,22)	C18H25N3S2				lincs	LSM-16479;	;formula	C18H25N3S2
chebi:115682				N-(4-bromophenyl)-4-(2-methoxyphenyl)-1-piperidinecarbothioamide		C19H21BrN2OS	405.353	COC1=CC=CC=C1C2CCN(CC2)C(=S)NC3=CC=C(C=C3)Br	InChI=1S/C19H21BrN2OS/c1-23-18-5-3-2-4-17(18)14-10-12-22(13-11-14)19(24)21-16-8-6-15(20)7-9-16/h2-9,14H,10-13H2,1H3,(H,21,24)	RJYFVJPEXKPGNZ-UHFFFAOYSA-N				lincs	LSM-27139;	;formula	C19H21BrN2OS
chebi:125178				[(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-oxazol-4-yl]-(4-morpholinyl)methanone		C1COCCN1C(=O)[C@]2([C@H](OC(=N2)C3=CC=C(C=C3)OCCCO)C4=CC=CC=C4N=[N+]=[N-])CC5=CC=CC=C5CN=[N+]=[N-]	KVDQICFBKMFZAV-GRKNLSHJSA-N	InChI=1S/C31H32N8O5/c32-37-34-21-24-7-2-1-6-23(24)20-31(30(41)39-14-18-42-19-15-39)28(26-8-3-4-9-27(26)36-38-33)44-29(35-31)22-10-12-25(13-11-22)43-17-5-16-40/h1-4,6-13,28,40H,5,14-21H2/t28-,31-/m1/s1	596.638	C31H32N8O5				lincs	LSM-36644;	;formula	C31H32N8O5
chebi:110529				3-(2-fluorophenyl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		UGDLKAPALXLDHQ-FVJLSDCUSA-N	C23H33FN6O4	476.545	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3F)N=N2)[C@H](C)CO	InChI=1S/C23H33FN6O4/c1-16-11-30(17(2)14-31)22(32)9-6-10-29-12-18(26-27-29)15-34-21(16)13-28(3)23(33)25-20-8-5-4-7-19(20)24/h4-5,7-8,12,16-17,21,31H,6,9-11,13-15H2,1-3H3,(H,25,33)/t16-,17+,21-/m0/s1		chebi:24995		lincs	LSM-21976;	;formula	C23H33FN6O4
chebi:53130				Se-methyl-L-selenocysteinium		C[Se]C[C@H]([NH3+])C(O)=O	183.09000	C4H10NO2Se	XDSSPSLGNGIIHP-VKHMYHEASA-O	InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p+1/t3-/m0/s1		chebi:53132		formula	C4H10NO2Se
chebi:92989				(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol		412.606	InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/t17-,22-,23-,24+,25-,26+,27-/m1/s1	C27H40O3	C[C@H](C=C[C@H](C1CC1)O)[C@H]2CC[C@@H]3[C@@]2(CCCC3=CC=C4C[C@H](C[C@@H](C4=C)O)O)C	LWQQLNNNIPYSNX-KAOBTJPLSA-N				lincs	LSM-3254;	;formula	C27H40O3
chebi:18043		chebi:15052	chebi:26574	chebi:8853		ricinine		InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3	PETSAYFQSGAEQY-UHFFFAOYSA-N	C8H8N2O2	COc1ccn(C)c(=O)c1C#N	Ricinine	164.16140	1,2-dihydro-4-methoxy-1-methyl-2-oxo-3-pyridimecarbonitrile	4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile		chebi:18379		cas	524-40-3;	;lincs	LSM-3851;	;kegg	C01526;	;knapsack	C00002069;	;formula	C8H8N2O2
chebi:122158				1-(3-chlorophenyl)-3-(2-phenoxyphenyl)thiourea		354.855	InChI=1S/C19H15ClN2OS/c20-14-7-6-8-15(13-14)21-19(24)22-17-11-4-5-12-18(17)23-16-9-2-1-3-10-16/h1-13H,(H2,21,22,24)	C1=CC=C(C=C1)OC2=CC=CC=C2NC(=S)NC3=CC(=CC=C3)Cl	C19H15ClN2OS	SPDVYPXXDOLSOS-UHFFFAOYSA-N		chebi:35618		lincs	LSM-33601;	;formula	C19H15ClN2OS
chebi:73812				Arg-Asp		SIFXMYAHXJGAFC-WDSKDSINSA-N	C10H19N5O5	N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(O)=O	RD	arginylaspartic acid	L-arginyl-L-aspartic acid	L-Arg-L-Asp	289.28840	InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1		chebi:46761		hmdb	HMDB28705;	;formula	C10H19N5O5
chebi:123257				N-(5-methyl-3-isoxazolyl)-2-(2-naphthalenylthio)acetamide		C16H14N2O2S	InChI=1S/C16H14N2O2S/c1-11-8-15(18-20-11)17-16(19)10-21-14-7-6-12-4-2-3-5-13(12)9-14/h2-9H,10H2,1H3,(H,17,18,19)	CC1=CC(=NO1)NC(=O)CSC2=CC3=CC=CC=C3C=C2	BBXRMYRMSRLARV-UHFFFAOYSA-N	298.361				lincs	LSM-34699;	;formula	C16H14N2O2S
chebi:130575				LSM-42124		CC=CC1=CC2=C(C=C1)N[C@@H]([C@@H]3[C@H]2N(CC3)C(=O)C4CCCC4)CO	C21H28N2O2	340.460	InChI=1S/C21H28N2O2/c1-2-5-14-8-9-18-17(12-14)20-16(19(13-24)22-18)10-11-23(20)21(25)15-6-3-4-7-15/h2,5,8-9,12,15-16,19-20,22,24H,3-4,6-7,10-11,13H2,1H3/t16-,19-,20-/m1/s1	XPHKRKLLUXSWJW-NSISKUIASA-N				lincs	LSM-42124;	;formula	C21H28N2O2
chebi:94963				4,4-difluoro-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-1-cyclohexanecarboxamide		CC1=NN=C(N1C2CC3CCC(C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C	GSNHKUDZZFZSJB-ILVMPNSOSA-N	C29H41F2N5O	513.667	InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23?,24?,25?,26-/m0/s1				lincs	LSM-6182;	;formula	C29H41F2N5O
chebi:90215				Luxol fast blue MBS (acid form)		[29H,31H-phthalocyanine-8,22-disulfonato(2-)-kappa(4)N(29),N(30),N(31),N(32)]copper	C32H16CuN8O6S2	C12=[N+]3C(=NC=4N5C(N=C6[N+]7=C(N=C8N(C(=N1)C9=CC=CC=C89)[Cu-2]357)C%10=C(C=CC=C6%10)S(O)(=O)=O)=C%11C=CC=CC4%11)C%12=C(C=CC=C2%12)S(O)(=O)=O	WPFRZRORZCBVMI-UHFFFAOYSA-N	InChI=1S/C32H16N8O6S2.Cu/c41-47(42,43)21-13-5-11-19-23(21)32-38-28-18-10-4-2-8-16(18)26(34-28)36-30-20-12-6-14-22(48(44,45)46)24(20)31(40-30)37-27-17-9-3-1-7-15(17)25(33-27)35-29(19)39-32;/h1-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);/q-2;+2	736.198	Luxol fast blue MBS free acid		chebi:33555		formula	C32H16CuN8O6S2
chebi:21349				L-leucinamide		CC(C)C[C@H](N)C(N)=O	130.18820	FORGMRSGVSYZQR-YFKPBYRVSA-N	C6H14N2O	(S)-2-amino-4-methylpentanamide	InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1		chebi:22475		cas	687-51-4;	;pmid	10408272;	;formula	C6H14N2O;	;reaxys	1721719
chebi:123058				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C26H31N3O6/c1-33-18-7-4-16(5-8-18)28-26(32)29-17-6-9-22-20(10-17)21-11-19(34-23(14-30)25(21)35-22)12-24(31)27-13-15-2-3-15/h4-10,15,19,21,23,25,30H,2-3,11-14H2,1H3,(H,27,31)(H2,28,29,32)/t19-,21+,23-,25-/m0/s1	481.542	SRZDSTZFHOVQBI-PYTYSOFPSA-N	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5CC5	C26H31N3O6				lincs	LSM-34501;	;formula	C26H31N3O6
chebi:104477				1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		498.619	DRUGZYWRQAVALM-YDIMBITNSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3	C26H38N6O4	InChI=1S/C26H38N6O4/c1-17(2)29-26(34)30-21-7-8-23-22(9-21)25(33)31(5)14-24(35-6)18(3)12-32(19(4)15-36-23)13-20-10-27-16-28-11-20/h7-11,16-19,24H,12-15H2,1-6H3,(H2,29,30,34)/t18-,19+,24-/m1/s1		chebi:24995		lincs	LSM-15841;	;formula	C26H38N6O4
chebi:61661				dTDP-4-acetamido-4,6-dideoxy-D-galactose		C18H29N3O15P2	YHXQWYBLXUELDA-ZCVKINLTSA-N	thymidine 5'-[3-(4-acetamido-4,6-dideoxy-D-galactopyranosyl) dihydrogen diphosphate]	589.38150	InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13+,14+,15-,17?/m1/s1	C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O				formula	C18H29N3O15P2
chebi:61045				sodium N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine		InChI=1S/C22H38N2O19S.Na/c1-6(26)23-11-16(31)13(28)8(3-25)41-21(11)38-4-9-15(30)19(12(20(34)40-9)24-7(2)27)43-22-18(33)17(32)14(29)10(42-22)5-39-44(35,36)37;/h8-22,25,28-34H,3-5H2,1-2H3,(H,23,26)(H,24,27)(H,35,36,37);/q;+1/p-1/t8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19-,20-,21-,22+;/m1./s1	Na beta-D-GalpNAc-(1->6)-[6-O-O3S-beta-D-Glcp-(1->3)]-beta-D-GalpNAc	688.58600	[Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O	C22H37N2NaO19S	BZKDTXZLXUULRO-GDZJUOCTSA-M	sodium 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)-[6-O-sulfonato-beta-D-glucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranose	Na beta-D-GalNAc-(1->6)-[6-O-O3S-beta-D-Glc-(1->3)]-beta-D-GalNAc	sodium 2-acetamido-2-deoxy-beta-D-galactosyl-(1->6)-[6-O-sulfonato-beta-D-glucosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactose				pmid	16164415;	;formula	C22H37N2NaO19S
chebi:91312				lysophosphatidylcholine 22:4		[C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]	LPC(22:4)	571.7260	C30H54NO7P	LPC 22:4	LysoPC 22:4	LysoPC(22:4)		chebi:60479		formula	C30H54NO7P
chebi:105274				2,5-dichloro-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide		CC1=CC=CC(=C1)C2=NOC(=N2)CN(C)S(=O)(=O)C3=C(C=CC(=C3)Cl)Cl	412.292	C17H15Cl2N3O3S	InChI=1S/C17H15Cl2N3O3S/c1-11-4-3-5-12(8-11)17-20-16(25-21-17)10-22(2)26(23,24)15-9-13(18)6-7-14(15)19/h3-9H,10H2,1-2H3	DGYDBRLIGIMELQ-UHFFFAOYSA-N				lincs	LSM-16637;	;formula	C17H15Cl2N3O3S
chebi:45796				N-\{N-[9-(5-O-phosphono-beta-D-ribofuranosyl)purin-6-yl]carbamoyl\}threonine		[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])c1nc([H])nc2n(c([H])nc12)[C@]1([H])O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H])[C@]([H])(O[H])C([H])([H])[H]	C15H21N6O11P	N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)CARBAMOYL]THREONINE-5'-MONOPHOSPHATE	BHFCEFYJTLMMEQ-DWVDDHQFSA-N	InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)19-15(27)20-11-8-12(17-3-16-11)21(4-18-8)13-10(24)9(23)6(32-13)2-31-33(28,29)30/h3-7,9-10,13,22-24H,2H2,1H3,(H,25,26)(H2,28,29,30)(H2,16,17,19,20,27)/t5-,6-,7+,9-,10-,13-/m1/s1	(2S,3R)-2-{[(9-{(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-9H-purin-6-yl)carbamoyl]amino}-3-hydroxybutanoic acid (non-preferred name)	492.33484				pdbechem	T6A;	;formula	C15H21N6O11P
chebi:122967				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		599.556	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	DCKQIPUZKHPVQM-OEZGUAFWSA-N	C30H28F3N3O7	InChI=1S/C30H28F3N3O7/c31-30(32,33)17-2-4-18(5-3-17)35-29(39)36-19-6-8-23-21(10-19)22-11-20(42-26(14-37)28(22)43-23)12-27(38)34-13-16-1-7-24-25(9-16)41-15-40-24/h1-10,20,22,26,28,37H,11-15H2,(H,34,38)(H2,35,36,39)/t20-,22-,26+,28+/m1/s1				lincs	LSM-34410;	;formula	C30H28F3N3O7
chebi:110102				LSM-21529		455.523	C25H30FN3O4	OYMACNCEHZXLLK-JLHGSKIFSA-N	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@@H](C)CO	InChI=1S/C25H30FN3O4/c1-5-7-18-10-21-23(27-12-18)33-22(16(2)13-29(25(21)32)17(3)15-30)14-28(4)24(31)19-8-6-9-20(26)11-19/h5-12,16-17,22,30H,13-15H2,1-4H3/t16-,17+,22+/m1/s1				lincs	LSM-21529;	;formula	C25H30FN3O4
chebi:3421				carlinoside		8-C-alpha-L-arabinopyranosyl-6-C-beta-D-glucosylluteolin	C26H28O15	luteolin 6-C-beta-D-glucopyranoside-8-C-alpha-L-arabinopyranoside	InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1	580.49150	XBGYTZHKGMCEGE-VYUBKLCTSA-N	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1	luteolin 6-C-glucoside-8-C-arabinoside	6-C-beta-D-glucosyl-8-C-alpha-L-arabinopyranosylluteolin				kegg	C10026;	;formula	C26H28O15;	;lipid_maps_instance	LMPK12110488;	;cas	59952-97-5;	;pmid	10820082	21801714	905416	17981413;	;knapsack	C00006184;	;reaxys	6563440
chebi:52680				5-(pentadeca-8,11,14-trien-1-yl)resorcinol		InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7-	314.46170	5-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]benzene-1,3-diol	C21H30O2	(8Z,11Z)-5-(pentadeca-8,11,14-trien-1-yl)resorcinol	Oc1cc(O)cc(CCCCCCC\\C=C/C\\C=C/CC=C)c1	OOXBEOHCOCMKAC-UTOQUPLUSA-N	Cardol triene	5-(8Z,11Z,14-Pentadecatrienyl)resorcinol		chebi:52731		cas	79473-24-8;	;beilstein	5066815;	;formula	C21H30O2
chebi:121253				4-(7-methoxy-1-benzofuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione		C22H16N2O6S	CC1=CC(=NO1)N2C(C(C(=O)C2=O)C(=O)C3=CC4=C(O3)C(=CC=C4)OC)C5=CC=CS5	GYMZMDRBPDXOMY-UHFFFAOYSA-N	436.439	InChI=1S/C22H16N2O6S/c1-11-9-16(23-30-11)24-18(15-7-4-8-31-15)17(20(26)22(24)27)19(25)14-10-12-5-3-6-13(28-2)21(12)29-14/h3-10,17-18H,1-2H3				lincs	LSM-32696;	;formula	C22H16N2O6S
chebi:123437				2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-N-[(2-fluorophenyl)methylideneamino]acetamide		InChI=1S/C16H15FN6OS/c1-10-7-11(2)23-15(19-10)20-16(22-23)25-9-14(24)21-18-8-12-5-3-4-6-13(12)17/h3-8H,9H2,1-2H3,(H,21,24)	CC1=CC(=NC2=NC(=NN12)SCC(=O)NN=CC3=CC=CC=C3F)C	C16H15FN6OS	MJCRUGNTUHDFME-UHFFFAOYSA-N	358.395				lincs	LSM-34879;	;formula	C16H15FN6OS
chebi:65874				Eunicea sesquiterpenoid 3		250.33340	LEXBBZCFWJNTGC-OYLFHFCFSA-N	[H][C@@]12OC(=O)[C@@H](C)[C@]1([H])CCC(=C)[C@@H](O)CC\\C(C)=C\\2	C15H22O3	InChI=1S/C15H22O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,11-14,16H,2,4-7H2,1,3H3/b9-8+/t11-,12-,13-,14-/m0/s1		chebi:35681		pmid	16180813;	;formula	C15H22O3
chebi:97460				N-[(5R,6S,9S)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		515.593	InChI=1S/C28H35F2N3O4/c1-17-13-33(14-20-11-21(29)7-10-24(20)30)18(2)16-37-25-12-22(31-27(34)19-5-6-19)8-9-23(25)28(35)32(3)15-26(17)36-4/h7-12,17-19,26H,5-6,13-16H2,1-4H3,(H,31,34)/t17-,18-,26-/m0/s1	C28H35F2N3O4	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F	MHGGQJRIOQBKBK-XWXLMPLOSA-N		chebi:24995		lincs	LSM-8839;	;formula	C28H35F2N3O4
chebi:71311				pyrazine-2-carboxylic acid		Pyrazinic acid	2-Carboxypyrazine	Pyrazinoic acid	124.09750	NIPZZXUFJPQHNH-UHFFFAOYSA-N	pyrazine-2-carboxylic acid	pyrazinecarboxylic acid	Paradiazinecarboxylic acid	InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)	Pyrazinemonocarboxylic acid	OC(=O)c1cnccn1	C5H4N2O2	2-Pyrazinecarboxylic acid		chebi:48345		wikipedia	Pyrazinoic_acid;	;pdbechem	VGL;	;kegg	C19915;	;formula	C5H4N2O2;	;cas	98-97-5;	;reaxys	112305;	;pmid	19298694	22236853	22074423	20429806	20382083	20099263	22613684	20879713	19963078	21835980	22004792	21876062	21283666	21775138	22372927	23101013;	;metacyc	PYRAZINOIC-ACID
chebi:66910				axitinib		Inlyta	InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+	N-methyl-2-({3-[(E)-2-(pyridin-2-yl)ethenyl]-1H-indazol-6-yl}sulfanyl)benzamide	N-methyl-2-({3-[(E)-2-(pyridin-2-yl)vinyl]-1H-indazol-6-yl}sulfanyl)benzamide	axitinibum	axitinib	C22H18N4OS	CNC(=O)c1ccccc1Sc1ccc2c(\\C=C\\c3ccccn3)n[nH]c2c1	386.47000	RITAVMQDGBJQJZ-FMIVXFBMSA-N	AG-013736		chebi:35683	chebi:22702		wikipedia	Axitinib;	;kegg	D03218;	;formula	C22H18N4OS;	;cas	319460-85-0;	;pmid	22733795	22549112	22170007	22699078	20740300	22248343	22504156	22683928	21670972	22644797	22545314	22168366	21301929	22706540	22787405;	;reaxys	11333336
chebi:78184				monoalkylmonoacylglycerolphosphate(2-)		monoalkylmonoacylglycerophosphate	C3H5O6PR2	alkylacylglycerophosphate(2-)	[O-]P([O-])(=O)OCC(CO[*])O[*]		chebi:78185		formula	C3H5O6PR2
chebi:66298				remangiflavanone B		424.48620	InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h7-8,10-11,15,23,26-29H,1,3,5-6,9,12H2,2,4H3/t15-,23+/m1/s1	(2S)-5,7,2',4'-tetrahydroxy-8-lavandulylflavanone	CBIZXZGHIBJYRA-CMJOXMDJSA-N	(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-2,3-dihydro-4H-chromen-4-one	(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-(1-methylethenyl)-5-hexen-1-yl]-2,3-dihydro-4H-1-benzopyran-4-one	CC(=C)CC[C@H](Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O)C(C)=C	C25H28O6		chebi:38742		reaxys	8660550;	;pmid	10978202;	;formula	C25H28O6;	;lipid_maps_instance	LMPK12140498
chebi:99109				2-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(phenylmethyl)-1-triazolyl]ethyl]-3-oxanyl]benzenesulfonamide		C1C[C@@H]([C@@H](O[C@H]1CCN2C=C(N=N2)CC3=CC=CC=C3)CO)NS(=O)(=O)C4=CC=CC=C4F	INJNPRWYOQJIJD-HJNYFJLDSA-N	InChI=1S/C23H27FN4O4S/c24-20-8-4-5-9-23(20)33(30,31)26-21-11-10-19(32-22(21)16-29)12-13-28-15-18(25-27-28)14-17-6-2-1-3-7-17/h1-9,15,19,21-22,26,29H,10-14,16H2/t19-,21+,22+/m1/s1	C23H27FN4O4S	474.550				lincs	LSM-10488;	;formula	C23H27FN4O4S
chebi:109793				5-bromo-N-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-2-thiophenecarboxamide		InChI=1S/C12H7BrN4O2S/c13-9-2-1-8(20-9)10(18)15-12-17-16-11(19-12)7-3-5-14-6-4-7/h1-6H,(H,15,17,18)	NLJVDCNHKSWEFL-UHFFFAOYSA-N	C12H7BrN4O2S	C1=CN=CC=C1C2=NN=C(O2)NC(=O)C3=CC=C(S3)Br	351.180				lincs	LSM-21221;	;formula	C12H7BrN4O2S
chebi:92874				5-chloro-3-ethyl-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-2-hydroxy-6-methoxybenzamide		CCC1=CC(=C(C(=C1O)C(=O)NC[C@@H]2CCCN2CC)OC)Cl	InChI=1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/t12-/m0/s1	340.846	C17H25ClN2O3	AADCDMQTJNYOSS-LBPRGKRZSA-N		chebi:53443		lincs	LSM-3109;	;formula	C17H25ClN2O3
chebi:82754				microcin c		CSCC[C@H](NC=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)NP(=O)(OCCCN)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	InChI=1S/C42H69N18O18PS/c1-19(35(69)57-24(13-28(65)66)39(73)59-79(75,76-10-5-8-43)77-15-25-31(67)32(68)41(78-25)60-17-52-30-33(45)50-16-51-34(30)60)54-38(72)23(12-26(44)63)55-27(64)14-49-40(74)29(20(2)62)58-37(71)22(6-4-9-48-42(46)47)56-36(70)21(53-18-61)7-11-80-3/h16-25,29,31-32,41,62,67-68H,4-15,43H2,1-3H3,(H2,44,63)(H,49,74)(H,53,61)(H,54,72)(H,55,64)(H,56,70)(H,57,69)(H,58,71)(H,65,66)(H2,45,50,51)(H4,46,47,48)(H,59,73,75)/t19-,20+,21-,22-,23-,24-,25+,29-,31+,32+,41+,79?/m0/s1	5'-O-{(3-aminopropoxy)[(N-formyl-L-methionyl-L-arginyl-L-threonylglycyl-L-asparaginyl-L-alanyl-L-alpha-aspartyl)amino]phosphoryl}adenosine	1177.14600	C42H69N18O18PS	PQZVLCSYKIYYRQ-CRNXWWIHSA-N		chebi:64627		pmid	17158672	18223070	22324995	21888539	20876530	19168611	16574659	23176498	25002546	20159968	22516613	17873039	25026542;	;formula	C42H69N18O18PS;	;metacyc	CPD0-1129
chebi:4046		chebi:605605	chebi:111005		cyproheptadine		InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3	1-methyl-4-(5-dibenzo(a,e)cycloheptatrienylidene)piperidine	JJCFRYNCJDLXIK-UHFFFAOYSA-N	cyproheptadine	4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine	1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)piperidine	4-(5-dibenzo(a,d)cyclohepten-5-ylidine)-1-methylpiperidine	4-Dibenzo[a,d]cyclohepten-5-ylidene-1-methyl-piperidine	5-(1-methylpiperidylidene-4)-5H-dibenzo(a,d)cyclopheptene	cyproheptadinum	4-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-1-methylpiperidine	ciproheptadina	CYPROHEPTADINE	287.39810	4-(5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine	C21H21N	Cyproheptadine	CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12		chebi:32876		wikipedia	Cyproheptadine;	;beilstein	1348386;	;lincs	LSM-5419;	;kegg	C06935	D07765;	;formula	287.39810	C21H21N;	;drugbank	DB00434;	;cas	129-03-3;	;patent	US3014911;	;pmid	10843226
chebi:126140				[(1R)-2-[(4-chlorophenyl)methyl]-1'-(cyclopropylmethyl)-7-methoxy-9-methyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		InChI=1S/C27H32ClN3O2/c1-29-23-11-21(33-2)9-10-22(23)25-26(29)24(14-32)31(13-19-5-7-20(28)8-6-19)17-27(25)15-30(16-27)12-18-3-4-18/h5-11,18,24,32H,3-4,12-17H2,1-2H3/t24-/m0/s1	C27H32ClN3O2	466.016	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)CC5CC5)CC6=CC=C(C=C6)Cl)CO	HNTQRHODCOXOCC-DEOSSOPVSA-N				lincs	LSM-37707;	;formula	C27H32ClN3O2
chebi:120228				2-[(2S,3S,6S)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		COC(=O)C[C@H]1C=C[C@@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2	305.326	C16H19NO5	GVTOYTHYWUUIIC-HZSPNIEDSA-N	InChI=1S/C16H19NO5/c1-21-15(19)9-12-7-8-13(14(10-18)22-12)17-16(20)11-5-3-2-4-6-11/h2-8,12-14,18H,9-10H2,1H3,(H,17,20)/t12-,13+,14-/m1/s1		chebi:22702		lincs	LSM-31671;	;formula	C16H19NO5
chebi:67868				15,16-epoxy-8alpha-(benzoyloxy)methylcleroda-3,13(16)14-trien-18-oic acid, (rel)-		DLXCJIWTYVKNPT-KNSGPAFVSA-N	rel-(4aR,5S,6S,8aS)-6-[(benzoyloxy)methyl]-5-[2-(3-furyl)ethyl]-5,8a-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid	[H][C@@]12CCC=C(C(O)=O)[C@@]1(C)CC[C@@H](COC(=O)c1ccccc1)[C@@]2(C)CCc1ccoc1	C27H32O5	InChI=1S/C27H32O5/c1-26(14-11-19-13-16-31-17-19)21(18-32-25(30)20-7-4-3-5-8-20)12-15-27(2)22(24(28)29)9-6-10-23(26)27/h3-5,7-9,13,16-17,21,23H,6,10-12,14-15,18H2,1-2H3,(H,28,29)/t21-,23-,26+,27+/m0/s1	436.54000				pmid	21381684;	;formula	C27H32O5
chebi:18376		chebi:14127	chebi:4440	chebi:23644		dermatan sulfate		Chondroitin sulfate B	Dermatan L-iduronate	H2O.(C14H20NO13S)n	beta-Heparin		chebi:35722		beilstein	8390617;	;cas	24967-94-0;	;kegg	C00426;	;formula	H2O.(C14H20NO13S)n
chebi:109970				LSM-21397		DIUXSDCPAZQGFR-SFYKDHMMSA-N	InChI=1S/C25H38N2O5S/c1-5-9-20-12-13-24-22(14-20)32-23(16-26(4)25(29)21-10-7-6-8-11-21)18(2)15-27(19(3)17-28)33(24,30)31/h5,9,12-14,18-19,21,23,28H,6-8,10-11,15-17H2,1-4H3/t18-,19-,23+/m0/s1	478.647	C25H38N2O5S	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3CCCCC3)C)[C@@H](C)CO				lincs	LSM-21397;	;formula	C25H38N2O5S
chebi:101764				3-(4-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R,3S)-3-methoxy-2-methyl-4-[methyl-[[4-(2-pyridinyl)phenyl]methyl]amino]butyl]urea		XSSRKRLNCLGOQF-RZIGYZOXSA-N	508.629	C29H37FN4O3	C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)CC2=CC=C(C=C2)C3=CC=CC=N3)OC	InChI=1S/C29H37FN4O3/c1-21(17-34(22(2)20-35)29(36)32-26-14-12-25(30)13-15-26)28(37-4)19-33(3)18-23-8-10-24(11-9-23)27-7-5-6-16-31-27/h5-16,21-22,28,35H,17-20H2,1-4H3,(H,32,36)/t21-,22+,28-/m1/s1				lincs	LSM-13126;	;formula	C29H37FN4O3
chebi:117177				1-cyclohexyl-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea		YZLFGCFMGLVPFF-UHFFFAOYSA-N	InChI=1S/C20H26N4OS/c25-19-16-13-15(22-20(26)21-14-7-3-1-4-8-14)10-11-17(16)23-18-9-5-2-6-12-24(18)19/h10-11,13-14H,1-9,12H2,(H2,21,22,26)	C20H26N4OS	C1CCC(CC1)NC(=S)NC2=CC3=C(C=C2)N=C4CCCCCN4C3=O	370.513				lincs	LSM-28626;	;formula	C20H26N4OS
chebi:3926				Crotono-betaine		InChI=1S/C8H16NO/c1-5-6-8(10)7-9(2,3)4/h5-6H,7H2,1-4H3/q+1/b6-5+	LPHLEOXDGOXACA-AATRIKPKSA-N	Crotono-betaine	142.219	C8H16NO	C\\C=C\\C(=O)C[N+](C)(C)C		chebi:17087		kegg	C11458;	;formula	C8H16NO
chebi:98047				N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C23H35N3O4	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C	417.543	IMTXHMNNEPVREU-MRUHUIDDSA-N	InChI=1S/C23H35N3O4/c1-15-12-25(3)16(2)14-30-20-10-9-18(24-22(27)17-7-6-8-17)11-19(20)23(28)26(4)13-21(15)29-5/h9-11,15-17,21H,6-8,12-14H2,1-5H3,(H,24,27)/t15-,16+,21-/m0/s1		chebi:24995		lincs	LSM-9426;	;formula	C23H35N3O4
chebi:106468				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C28H37N3O4/c1-19-15-31(16-21-8-6-5-7-9-21)20(2)18-35-25-13-12-23(29-27(32)22-10-11-22)14-24(25)28(33)30(3)17-26(19)34-4/h5-9,12-14,19-20,22,26H,10-11,15-18H2,1-4H3,(H,29,32)/t19-,20+,26+/m1/s1	479.612	FNWJNXZWDLFJNZ-GOHWNWGWSA-N	C28H37N3O4	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=C4		chebi:24995		lincs	LSM-17827;	;formula	C28H37N3O4
chebi:123464				1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propan-2-ylurea		BEBDRHVABAQOSM-KFWWJZLASA-N	339.431	CC(C)NC(=O)N[C@@H]1C=C[C@@H](O[C@H]1CO)CC(=O)N2CCCCC2	C17H29N3O4	InChI=1S/C17H29N3O4/c1-12(2)18-17(23)19-14-7-6-13(24-15(14)11-21)10-16(22)20-8-4-3-5-9-20/h6-7,12-15,21H,3-5,8-11H2,1-2H3,(H2,18,19,23)/t13-,14-,15+/m1/s1				lincs	LSM-34906;	;formula	C17H29N3O4
chebi:62032				N(2)-carboxyethylguanine		N(2)-(1-carboxyethyl)guanine	N-(6-oxo-6,9-dihydro-1H-purin-2-yl)alanine	C8H9N5O3	CEguanine	YCCGSWHBNBAHIT-UHFFFAOYSA-N	InChI=1S/C8H9N5O3/c1-3(7(15)16)11-8-12-5-4(6(14)13-8)9-2-10-5/h2-3H,1H3,(H,15,16)(H3,9,10,11,12,13,14)	CC(Nc1nc2[nH]cnc2c(=O)[nH]1)C(O)=O	223.18880				pmid	9846899	15487900	16598809;	;formula	C8H9N5O3
chebi:33237				vitamin D4		22,23-dihydroercalciol	(5Z,7E)-(3S)-9,10-Seco-5,7,10(19)-ergostatrien-3-ol	(3S,5Z,7E)-9,10-secoergosta-5,7,10(19)-trien-3-ol	InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1	(5Z,7E)-(3S)-9,10-secoergosta-5,7,10(19)-trien-3-ol	[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@H](C)C(C)C	398.66424	C28H46O	22-Dihydroergocalciferol	22,23-dihydroergocalciferol	(3beta,5Z,7E)-9,10-secoergosta-5,7,10(19)-trien-3-ol	(24S)-methylcalciol	vitamin D4	DIPPFEXMRDPFBK-JPWDPSJFSA-N				cas	511-28-4;	;beilstein	3221782;	;kegg	C18192;	;formula	C28H46O;	;lipid_maps_instance	LMST03030001
chebi:99011				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-[oxo(2-pyrazinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenyl-1-piperazinyl)ethanone		495.572	LCHNJAZNAXXEPD-HIGZBPRKSA-N	C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=NC=CN=C3)O)O[C@@H]1CC(=O)N4CCN(CC4)C5=CC=CC=C5	C26H33N5O5	InChI=1S/C26H33N5O5/c32-20-16-31(26(34)22-15-27-8-9-28-22)23-7-6-21(36-24(23)18-35-17-20)14-25(33)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-5,8-9,15,20-21,23-24,32H,6-7,10-14,16-18H2/t20-,21-,23-,24+/m0/s1				lincs	LSM-10390;	;formula	C26H33N5O5
chebi:100806				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(pyridin-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		MKIQWJGRPCGZSV-FJIDUMEYSA-N	CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2CC3=CC=NC=C3)O	C19H29N3O4	InChI=1S/C19H29N3O4/c1-2-21-19(24)9-16-3-4-17-18(26-16)13-25-12-15(23)11-22(17)10-14-5-7-20-8-6-14/h5-8,15-18,23H,2-4,9-13H2,1H3,(H,21,24)/t15-,16-,17+,18-/m0/s1	363.452		chebi:18000		lincs	LSM-12180;	;formula	C19H29N3O4
chebi:67054				lysophosphatidylcholine 14:1		LPC 14:1	LysoPC14:1	C22H44NO7P	LPC(14:1)	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	lysophosphatidylcholine(14:1)	LysoPC(14:1)	465.28552		chebi:60479		formula	C22H44NO7P
chebi:100835				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		NPOMWXYRXNIYSA-PNLZDCPESA-N	InChI=1S/C24H37N3O7S/c1-16-13-27(23(28)18-8-10-33-11-9-18)17(2)15-34-21-7-6-19(25-35(5,30)31)12-20(21)24(29)26(3)14-22(16)32-4/h6-7,12,16-18,22,25H,8-11,13-15H2,1-5H3/t16-,17-,22+/m0/s1	C24H37N3O7S	511.633	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCOCC3		chebi:24995		lincs	LSM-12209;	;formula	C24H37N3O7S
chebi:88349				17,18-DiHETE		O=C(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC(C(CC)O)O)O	(5Z,8Z,11Z,14Z)-17,18-dihydroxyeicosa-5,8,11,14-tetraenoic acid	336.466	C20H32O4	(5Z,8Z,11Z,14Z)-17,18-dihydroxyeicosatetraenoic acid	(5Z,8Z,11Z,14Z)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid	(5Z,8Z,11Z,14Z)-17,18-dihydroxyicosatetraenoic acid	XYDVGNAQQFWZEF-JPURVOHMSA-N	17,18-dihydroxyarachidonic acid	InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,14-12-		chebi:72868		hmdb	HMDB10211;	;formula	C20H32O4;	;lipid_maps_instance	LMFA03060078;	;chemspider	17220803;	;reaxys	5345124;	;pmid	25736083	21359215
chebi:66606				(+)-lyoniresinol-3-alpha-O-beta-D-glucopyranoside		COc1cc(cc(OC)c1O)[C@@H]1[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO)Cc2cc(OC)c(O)c(OC)c12	PQQRNPDHSJDAGV-HQSXISOASA-N	C28H38O13	(+)-lyoniresinol 9'-O-beta-D-glucopyranoside	InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15-,19+,20+,23+,25-,26+,28+/m0/s1	582.59350	pteleifoside G	[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl beta-D-glucopyranoside		chebi:15734	chebi:51681	chebi:22798		hmdb	HMDB38922;	;reaxys	6168345;	;formula	C28H38O13;	;pmid	17226467	16212233
chebi:82807				agrocinopine C		OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OP(O)(=O)O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	584.41700	C18H33O19P	SLYGSIQCXXPYCD-JGWQWBLKSA-N	InChI=1S/C18H33O19P/c19-1-5-8(23)11(26)13(16(29)32-5)36-38(30,31)37-14-12(27)9(24)6(2-20)33-17(14)35-18(4-22)15(28)10(25)7(3-21)34-18/h5-17,19-29H,1-4H2,(H,30,31)/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16?,17-,18+/m1/s1				pmid	11555296;	;formula	C18H33O19P
chebi:67070				phosphatidylcholine O-38:1		GPCho(O-38:1)	PC(O-38:1)	801.66110	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	phosphatidylcholine(O-38:1)	C46H92NO7P	PC O-38:1		chebi:68489		formula	C46H92NO7P
chebi:7932				Parillin		DLUTTXMPJCVUFR-HJCIYZGTSA-N	InChI=1S/C51H84O22/c1-20-8-13-51(65-18-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)67-48-44(72-47-41(62)38(59)35(56)30(17-53)69-47)42(63)43(71-46-40(61)36(57)33(54)22(3)66-46)31(70-48)19-64-45-39(60)37(58)34(55)29(16-52)68-45/h20-48,52-63H,6-19H2,1-5H3/t20-,21-,22-,23+,24-,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42-,43+,44+,45+,46-,47-,48+,49-,50-,51+/m0/s1	Parillin	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@H](C)CO1	C51H84O22	1049.201				cas	19057-61-5;	;kegg	C08906;	;knapsack	C00003584;	;formula	C51H84O22
chebi:113607				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		C23H35N3O4	InChI=1S/C23H35N3O4/c1-15-13-26(16(2)14-27)23(29)19-11-18(9-10-20(19)30-21(15)12-24-3)25-22(28)17-7-5-4-6-8-17/h9-11,15-17,21,24,27H,4-8,12-14H2,1-3H3,(H,25,28)/t15-,16-,21+/m1/s1	417.543	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CNC)[C@H](C)CO	NQJCYDIBEOZMBZ-ZOCZFRKYSA-N				lincs	LSM-25039;	;formula	C23H35N3O4
chebi:50358				pantoprazole(1-)		C16H14F2N3O4S	382.36299	InChI=1S/C16H14F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3/q-1	5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl}benzimidazol-1-ide	COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC	HEYBXKVTQOEUTP-UHFFFAOYSA-N				beilstein	5363425;	;formula	C16H14F2N3O4S
chebi:117876				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		SEDRIVHSDUVLLE-CMSZEEODSA-N	C32H47N5O6	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	597.747	InChI=1S/C32H47N5O6/c1-21(2)34-32(41)36(6)19-29-22(3)18-37(23(4)20-38)31(40)27-17-26(35-30(39)25-12-14-33-15-13-25)10-11-28(27)43-24(5)9-7-8-16-42-29/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H,34,41)(H,35,39)/t22-,23+,24+,29+/m0/s1		chebi:24995		lincs	LSM-29325;	;formula	C32H47N5O6
chebi:90353				2-O-palmitoyl-2'-O-sulfo-3-O-[(2S,4S,6S,8S)-2,4,6,8-tetramethyltriacontanoyl]-alpha,alpha-trehalose		InChI=1S/C62H118O16S/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-30-32-34-36-38-40-47(3)42-48(4)43-49(5)44-50(6)60(69)76-57-55(67)52(46-64)74-62(77-61-58(78-79(70,71)72)56(68)54(66)51(45-63)73-61)59(57)75-53(65)41-39-37-35-33-31-28-20-18-16-14-12-10-8-2/h47-52,54-59,61-64,66-68H,7-46H2,1-6H3,(H,70,71,72)/t47-,48-,49-,50-,51+,52+,54+,55+,56-,57-,58+,59+,61+,62+/m0/s1	SL37	[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OS(=O)(=O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC([C@H](C[C@H](C[C@H](C[C@H](CCCCCCCCCCCCCCCCCCCCCC)C)C)C)C)=O)OC(CCCCCCCCCCCCCCC)=O	2-O-sulfo-alpha-D-glucopyranosyl 2-O-palmitoyl-3-O-[(2S,4S,6S,8S)-2,4,6,8-tetramethyltriacontanoyl]-alpha-D-glucopyranoside	NCMWTEKSYPLFRM-QGRZELFGSA-N	1151.659	C62H118O16S	2-O-sulfo-alpha-D-glucopyranosyl 2-O-hexadecanoyl-3-O-[(2S,4S,6S,8S)-2,4,6,8-tetramethyltriacontanoyl]-alpha-D-glucopyranoside		chebi:26829		pmid	26466957;	;formula	C62H118O16S
chebi:114306				N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)butanamide		C14H18N2O3S	294.371	FFCMVOBNNYYRRI-UHFFFAOYSA-N	InChI=1S/C14H18N2O3S/c1-5-6-11(17)15-14-16(2)12-9(18-3)7-8-10(19-4)13(12)20-14/h7-8H,5-6H2,1-4H3	CCCC(=O)N=C1N(C2=C(C=CC(=C2S1)OC)OC)C				lincs	LSM-25766;	;formula	C14H18N2O3S
chebi:30345				tetrakis(pyridine)copper(2+)		C20H20CuN4	[CuPy4](2+)	OGAWMRURJMDXGL-UHFFFAOYSA-N	tetrakis(pyridine)copper(II)	tetrakis(pyridine)copper(2+)	C1=CC=[N](C=C1)[Cu++]([N]1=CC=CC=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1	InChI=1S/4C5H5N.Cu/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+2	379.94576	[Cu(py)4](2+)				gmelin	346353	249068;	;formula	C20H20CuN4;	;molbase	241
chebi:5727				Hirsutic acid C		C[C@@]1(C[C@@H]2C[C@@]34O[C@@H]3[C@H](O)C(=C)[C@@]4(C)[C@@H]2C1)C(O)=O	Hirsutic acid C	264.317	C15H20O4	InChI=1S/C15H20O4/c1-7-10(16)11-15(19-11)5-8-4-13(2,12(17)18)6-9(8)14(7,15)3/h8-11,16H,1,4-6H2,2-3H3,(H,17,18)/t8-,9-,10-,11-,13+,14+,15-/m1/s1	IZLOHISHEUGGDJ-BLYYJXBTSA-N				cas	3650-17-7;	;kegg	C09683;	;knapsack	C00003146;	;formula	C15H20O4
chebi:87016				eslicarbazepine acetate		296.32050	(10S)-5-carbamoyl-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate	C17H16N2O3	(10S)-10-acetoxy-10,11-dihydro-5H-dibenz[b,f]azepine-5-carboxamide	InChI=1S/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21)/t16-/m0/s1	QIALRBLEEWJACW-INIZCTEOSA-N	CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc12		chebi:47622	chebi:37622		cas	236395-14-5;	;pmid	22322005	24908564	24972948	25528898	26136845;	;formula	C17H16N2O3
chebi:59378				GPL-9I		Mycobacterium avium serocomplex glycopeptidolipid	InChI=1S/C95H164N4O34/c1-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-46-49-63(101)51-65(102)98-64(50-62-47-44-43-45-48-62)87(111)99-66(88(112)97-54(3)86(110)96-53(2)52-121-90-73(109)78(116-12)74(115-11)58(7)125-90)55(4)122-93-80(69(105)67(103)56(5)124-93)132-92-72(108)77(68(104)57(6)123-92)130-94-85(120-16)82(118-14)76(60(9)127-94)129-91-71(107)70(106)79(83(133-91)89(113)114)131-95-84(119-15)81(117-13)75(59(8)126-95)128-61(10)100/h43-45,47-48,53-60,63-64,66-85,90-95,101,103-109H,17-42,46,49-52H2,1-16H3,(H,96,110)(H,97,112)(H,98,102)(H,99,111)(H,113,114)/t53-,54+,55+,56-,57-,58-,59-,60-,63?,64+,66+,67+,68-,69+,70+,71+,72+,73+,74-,75+,76+,77+,78-,79-,80+,81+,82+,83-,84-,85-,90?,91+,92-,93?,94-,95-/m0/s1	1906.32510	C95H164N4O34	IJTNVWGLWCEVOF-NYODSTKASA-N	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](OC)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O		chebi:59375		pmid	2476400;	;formula	C95H164N4O34
chebi:96075				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,1-dimethyl-6-indolecarboxamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)N=N2)[C@H](C)CO	InChI=1S/C26H36N6O4/c1-18-13-32(19(2)16-33)25(34)6-5-10-31-14-22(27-28-31)17-36-24(18)15-30(4)26(35)21-8-7-20-9-11-29(3)23(20)12-21/h7-9,11-12,14,18-19,24,33H,5-6,10,13,15-17H2,1-4H3/t18-,19-,24+/m1/s1	BWTMYHAPSQQINJ-IECBHUPTSA-N	C26H36N6O4	496.603		chebi:24995		lincs	LSM-7454;	;formula	C26H36N6O4
chebi:98471				3-(4-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R,3S)-3-methoxy-2-methyl-4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butyl]urea		485.575	C21H32FN5O5S	InChI=1S/C21H32FN5O5S/c1-15(19(32-5)11-26(4)33(30,31)20-12-25(3)14-23-20)10-27(16(2)13-28)21(29)24-18-8-6-17(22)7-9-18/h6-9,12,14-16,19,28H,10-11,13H2,1-5H3,(H,24,29)/t15-,16+,19-/m1/s1	APPCZAALLCDYNG-JTDSTZFVSA-N	C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)S(=O)(=O)C2=CN(C=N2)C)OC				lincs	LSM-9850;	;formula	C21H32FN5O5S
chebi:66625				nidulalin A		BVPTZDRKEDPTOX-WBMJQRKESA-N	COC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@H]2O	InChI=1S/C16H14O6/c1-8-6-10(17)13-11(7-8)22-16(15(20)21-2)9(14(13)19)4-3-5-12(16)18/h3-7,12,17-18H,1-2H3/t12-,16+/m1/s1	methyl (4R,4aS)-4,8-dihydroxy-6-methyl-9-oxo-4,9-dihydro-4aH-xanthene-4a-carboxylate	C16H14O6	302.27880		chebi:33308	chebi:51149		pmid	16595963	10784438	19575043	10509910	9711252;	;formula	C16H14O6;	;reaxys	7043293
chebi:57818				5,10-methylenetetrahydromethanopterin(3-)		5,10-methylenetetrahydromethanopterin	1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}-1-deoxy-5-O-[5-O-({[(1S)-1,3-dicarboxylatopropyl]oxy}phosphinato)-alpha-D-ribofuranosyl]-D-ribitol	GBMIGEWJAPFSQI-CAFBYHECSA-K	[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3N1CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1	5,10-methylenetetrahydromethanopterin trianion	785.66950	InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/p-3/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1	C31H42N6O16P		chebi:28965		formula	C31H42N6O16P
chebi:108383				1-methyl-4-[[2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl]thio]-2-quinolinone		CBNWPEQPUJLGRN-UHFFFAOYSA-N	CN1C2=CC=CC=C2C(=CC1=O)SCC(=O)N3CCN(CC3)C4=CC=CC=N4	InChI=1S/C21H22N4O2S/c1-23-17-7-3-2-6-16(17)18(14-20(23)26)28-15-21(27)25-12-10-24(11-13-25)19-8-4-5-9-22-19/h2-9,14H,10-13,15H2,1H3	394.492	C21H22N4O2S				lincs	LSM-19759;	;formula	C21H22N4O2S
chebi:101998				1-(2-fluorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C27H37FN4O4/c1-6-13-32-15-18(2)25(35-5)16-31(4)26(33)21-14-20(11-12-24(21)36-17-19(32)3)29-27(34)30-23-10-8-7-9-22(23)28/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H2,29,30,34)/t18-,19-,25-/m1/s1	CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)OC[C@H]1C)C)OC)C	500.607	C27H37FN4O4	HTKHLCDDEOIAQO-MPCDZSKCSA-N		chebi:24995		lincs	LSM-13359;	;formula	C27H37FN4O4
chebi:95261				N-cyclooctyl-4-methylbenzenesulfonamide		CC1=CC=C(C=C1)S(=O)(=O)NC2CCCCCCC2	281.415	InChI=1S/C15H23NO2S/c1-13-9-11-15(12-10-13)19(17,18)16-14-7-5-3-2-4-6-8-14/h9-12,14,16H,2-8H2,1H3	YXSWGHDOGYIRBI-UHFFFAOYSA-N	C15H23NO2S		chebi:35358		lincs	LSM-6588;	;formula	C15H23NO2S
chebi:92784				LSM-2986		WHJOFSJBUCQZAT-SFHVURJKSA-N	389.448	InChI=1S/C23H23N3O3/c1-23(2)20-16(15-9-5-6-10-17(15)24-20)12-18-21(27)25(22(28)26(18)23)13-14-8-4-7-11-19(14)29-3/h4-11,18,24H,12-13H2,1-3H3/t18-/m0/s1	CC1(C2=C(C[C@@H]3N1C(=O)N(C3=O)CC4=CC=CC=C4OC)C5=CC=CC=C5N2)C	C23H23N3O3				lincs	LSM-2986;	;formula	C23H23N3O3
chebi:103166				2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide		COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCCC3=CC=NC=C3	C22H27N3O6S	461.533	InChI=1S/C22H27N3O6S/c1-30-17-2-5-19(6-3-17)32(28,29)25-20-7-4-18(31-21(20)15-26)14-22(27)24-13-10-16-8-11-23-12-9-16/h2-9,11-12,18,20-21,25-26H,10,13-15H2,1H3,(H,24,27)/t18-,20+,21+/m1/s1	SKMIIEGWSYGYOW-GIVPXCGWSA-N		chebi:35358		lincs	LSM-14511;	;formula	C22H27N3O6S
chebi:48966				cis-chalcone		208.25518	InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11-	DQFBYFPFKXHELB-QXMHVHEDSA-N	O=C(c1ccccc1)\\C=C/c1ccccc1	C15H12O	(2Z)-1,3-diphenylprop-2-en-1-one		chebi:27618		beilstein	1210466;	;reaxys	1210466;	;formula	C15H12O
chebi:105826				1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea		403.521	InChI=1S/C19H21N3O3S2/c1-20-19(26)22(11-14-5-4-6-27-14)10-13-7-12-8-16(24-2)17(25-3)9-15(12)21-18(13)23/h4-9H,10-11H2,1-3H3,(H,20,26)(H,21,23)	CNC(=S)N(CC1=CC=CS1)CC2=CC3=CC(=C(C=C3NC2=O)OC)OC	C19H21N3O3S2	SJRLELBWVYHFNK-UHFFFAOYSA-N				lincs	LSM-17187;	;formula	C19H21N3O3S2
chebi:31263				bentiromide		PFT	N-benzoyl-L-tyrosyl-p-aminobenzoate	(S)-p-(alpha-benzamido-p-hydroxyhydrocinnamamido)benzoic acid	bentiromido	C23H20N2O5	SPPTWHFVYKCNNK-FQEVSTJZSA-N	4-(N-benzoyl-L-tyrosylamino)benzoic acid	N-benzoyl-L-tyrosyl-p-aminobenzoic acid	PFD	BTPABA	bentiromide	bentiromidum	benzoyltyrosyl-p-aminobenzoic acid	OC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1	(S)-4-((2-(benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl)amino)benzoic acid	InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1	4-[(N-benzoyl-L-tyrosyl)amino]benzoic acid	404.41530	BT-PABA		chebi:46761		wikipedia	Bentiromide;	;beilstein	2910938;	;kegg	D01346;	;formula	C23H20N2O5;	;drugbank	DB00522;	;cas	37106-97-1;	;patent	US3801562	DE2156835
chebi:39128				magnesium ion		Mg	magnesium ions	magnesium ion				formula	Mg
chebi:59145				3-mesyloxymethyl-5,5-dimethylbutyrolactone		3-[(mesyloxy)methyl]-5,5-dimethyldihydro-2(3H)-furanone	C8H14O5S	(5,5-dimethyl-2-oxooxolan-3-yl)methyl methanesulfonate	(5,5-dimethyl-2-oxotetrahydro-3-furanyl)methyl methanesulfonate	InChI=1S/C8H14O5S/c1-8(2)4-6(7(9)13-8)5-12-14(3,10)11/h6H,4-5H2,1-3H3	(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl methanesulfonate	CC1(C)CC(COS(C)(=O)=O)C(=O)O1	222.25900	JISQVVRQGZOKPJ-UHFFFAOYSA-N	dihydro-5,5-dimethyl-3-[[(methylsulfonyl)oxy]methyl]-2(3H)-furanone		chebi:25223	chebi:22950		pmid	8075361	8075360;	;formula	C8H14O5S
chebi:113262				6-nitro-2,3,4,9-tetrahydro-1H-carbazole-1-carbonitrile		InChI=1S/C13H11N3O2/c14-7-8-2-1-3-10-11-6-9(16(17)18)4-5-12(11)15-13(8)10/h4-6,8,15H,1-3H2	ZQXSMKCINAMFOJ-UHFFFAOYSA-N	C1CC(C2=C(C1)C3=C(N2)C=CC(=C3)[N+](=O)[O-])C#N	241.246	C13H11N3O2				lincs	LSM-24673;	;formula	C13H11N3O2
chebi:65147				3,6-di-O-sulfo-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine		C14H25NO17S2	3,6-di-O-sulfo-beta-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-glucopyranose	InChI=1S/C14H25NO17S2/c1-4(17)15-7-9(19)11(5(2-16)29-13(7)21)31-14-10(20)12(32-34(25,26)27)8(18)6(30-14)3-28-33(22,23)24/h5-14,16,18-21H,2-3H2,1H3,(H,15,17)(H,22,23,24)(H,25,26,27)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+/m1/s1	2-acetamido-2-deoxy-4-O-(3,6-di-O-sulfo-beta-galactopyranosyl)-beta-glucopyranose	3,6-di-O-sulfo-beta-D-Galp-(1->4)-beta-D-GlcpNAc	543.47500	6S(3S)Galbeta1-4GlcNAcbeta	3,6-di-O-sulfo-beta-D-Gal-(1->4)-beta-D-GlcNAc	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H]1O	6S(3S)Galb1-4GlcNAcb	[3OSO3][6OSO3]Galbeta1-4GlcNAcbeta	PVIPSRUUDVKTRC-ZPXFZQJSSA-N		chebi:37909		pmid	19443021	25568069;	;formula	C14H25NO17S2
chebi:93429				1,3-dicyclohexylurea		InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)	C13H24N2O	ADFXKUOMJKEIND-UHFFFAOYSA-N	224.343	C1CCC(CC1)NC(=O)NC2CCCCC2				lincs	LSM-3829;	;formula	C13H24N2O
chebi:77269				dTDP-beta-L-evernitrose		dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitro-beta-L-arabino-hexopyranose	UOKMGZNPGFVBLH-JGQKHYKVSA-N	C18H29N3O15P2	589.38150	CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[N+]([O-])=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	InChI=1S/C18H29N3O15P2/c1-9-7-20(17(24)19-16(9)23)13-5-11(22)12(34-13)8-32-37(27,28)36-38(29,30)35-14-6-18(3,21(25)26)15(31-4)10(2)33-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,27,28)(H,29,30)(H,19,23,24)/t10-,11-,12+,13+,14+,15-,18-/m0/s1				metacyc	CPD-16419;	;formula	C18H29N3O15P2;	;pmid	20866105
chebi:34211				2,2-(2-Chlorophenyl-4'-chlorophenyl)-1,1-dichloroethene		2,4'-DDE	ClC(Cl)=C(c1ccc(Cl)cc1)c1ccccc1Cl	1,1-Dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethylene	InChI=1S/C14H8Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8H	o,p'-DDE	2,2-(2-Chlorophenyl-4'-chlorophenyl)-1,1-dichloroethene	ZDYJWDIWLRZXDB-UHFFFAOYSA-N	C14H8Cl4	318.026				cas	3424-82-6;	;kegg	C14133;	;formula	C14H8Cl4
chebi:28714		chebi:22039	chebi:8953		S-butyl-DL-homocysteine (S,R)-sulfoximine		KJQFBVYMGADDTQ-UHFFFAOYSA-N	InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)	DL-butathionine-(S,R)-sulfoximine	222.30500	2-amino-4-(S-butylsulfonimidoyl)butanoic acid	S-Butyl-DL-homocysteine-[S,R]-sulfoximine	Buthionine sulfoximine	2-amino-4-(S-butylsulfonimidoyl)butyric acid	C8H18N2O3S	CCCCS(=N)(=O)CCC(N)C(O)=O	buthionine sulfoximine		chebi:83925	chebi:24610		beilstein	236716;	;cas	5072-26-4;	;lincs	LSM-36606;	;kegg	C04543;	;formula	C8H18N2O3S
chebi:127728				(3-fluorophenyl)-[(8S,9S,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		InChI=1S/C29H33FN2O3/c30-24-7-5-6-23(18-24)28(34)31-16-3-4-17-32-25(19-31)27(26(32)20-33)22-10-8-21(9-11-22)12-15-29(35)13-1-2-14-29/h5-11,18,25-27,33,35H,1-4,13-14,16-17,19-20H2/t25-,26+,27+/m1/s1	C29H33FN2O3	476.583	C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)C5=CC(=CC=C5)F)O	OEVUOILLXMHDGY-PVHODMMVSA-N				lincs	LSM-39285;	;formula	C29H33FN2O3
chebi:68203				asperparaline A		C20H29N3O3	InChI=1S/C20H29N3O3/c1-12-6-7-23-11-19-10-18(9-14(24)21(4)15(18)25)17(2,3)13(19)8-20(12,23)16(26)22(19)5/h12-13H,6-11H2,1-5H3/t12-,13-,18-,19+,20+/m1/s1	aspergillimide	RTNMRJRMTGSUAE-DWPFRNKMSA-N	C[C@@H]1CCN2C[C@@]34C[C@@]5(CC(=O)N(C)C5=O)C(C)(C)[C@H]3C[C@@]12C(=O)N4C	(1R,5aR,7R,8aR,9aS)-1,1',8,8,11-pentamethyltetrahydro-1H,2'H,5'H,8H,10H-spiro[5a,9a-(epiminomethano)cyclopenta[f]indolizine-7,3'-pyrrolidine]-2',5',10-trione	359.46260		chebi:35356		pmid	10705455	21667999;	;formula	C20H29N3O3;	;reaxys	7888526
chebi:7571				Nigrifactin		InChI=1S/C12H17N/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h2-6,9H,7-8,10-11H2,1H3/b3-2+,5-4+,9-6+	C\\C=C\\C=C\\C=C\\C1=NCCCC1	175.271	C12H17N	DHQABWCNLXWKMG-ILWUCBPQSA-N	Nigrifactin				cas	23943-03-5;	;kegg	C10162;	;knapsack	C00002059;	;formula	C12H17N
chebi:70765				UDP-N-acetyl-alpha-D-muramic acid		InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1	C20H31N3O19P2	UDP-N-acetylmuramic acid	uridine 5'-(3-{2-acetylamino-3-O-[(R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranosyl} dihydrogen diphosphate)	679.41640	C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O	NQBRVZNDBBMBLJ-MQTLHLSBSA-N	UDP-MurNAc		chebi:17882		pdbechem	EPZ;	;kegg	C01050;	;formula	C20H31N3O19P2;	;reaxys	77166;	;knapsack	C00019555;	;metacyc	UDP-N-ACETYLMURAMATE
chebi:112295				2-[3-(2-furanylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-5-thiazolidinyl]-N-(2-methoxyphenyl)acetamide		TWOCKINRHLWUPA-UHFFFAOYSA-N	COC1=CC=C(C=C1)N=C2N(C(=O)C(S2)CC(=O)NC3=CC=CC=C3OC)CC4=CC=CO4	465.524	InChI=1S/C24H23N3O5S/c1-30-17-11-9-16(10-12-17)25-24-27(15-18-6-5-13-32-18)23(29)21(33-24)14-22(28)26-19-7-3-4-8-20(19)31-2/h3-13,21H,14-15H2,1-2H3,(H,26,28)	C24H23N3O5S		chebi:13248		lincs	LSM-23707;	;formula	C24H23N3O5S
chebi:80377				Anthracene-9,10-dihydrodiol		C14H12O2	OC1c2ccccc2C(O)c2ccccc12	212.24390	InChI=1S/C14H12O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8,13-16H	WJPAOCLCEGUSMF-UHFFFAOYSA-N				kegg	C16205;	;formula	C14H12O2
chebi:110070				1-[[(4S,5R)-8-(2-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		C25H34FN3O5S	CCCNC(=O)N(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=CC=C3F)[C@@H](C)CO)C	YZGVRROAGSWMNC-BSRJHKFKSA-N	507.620	InChI=1S/C25H34FN3O5S/c1-5-12-27-25(31)28(4)15-23-17(2)14-29(18(3)16-30)35(32,33)24-11-10-19(13-22(24)34-23)20-8-6-7-9-21(20)26/h6-11,13,17-18,23,30H,5,12,14-16H2,1-4H3,(H,27,31)/t17-,18-,23-/m0/s1				lincs	LSM-21497;	;formula	C25H34FN3O5S
chebi:5539				Graphinone		NESRXFGQJARQNM-LQFWQHRQSA-N	Graphinone	Ovalicin	InChI=1S/C16H24O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,12-13,18H,6-9H2,1-4H3/t12?,13-,14+,15+,16+/m1/s1	C16H24O5	296.359	CO[C@@H]1C(=O)CC[C@]2(CO2)[C@@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C		chebi:23482		cas	19683-98-8;	;kegg	C09674;	;knapsack	C00003137;	;formula	C16H24O5
chebi:96625				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-2-phenylacetamide		C24H35N5O4	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)CC3=CC=CC=C3)N=N2)[C@H](C)CO	InChI=1S/C24H35N5O4/c1-18-13-29(19(2)16-30)23(31)10-7-11-28-14-21(25-26-28)17-33-22(18)15-27(3)24(32)12-20-8-5-4-6-9-20/h4-6,8-9,14,18-19,22,30H,7,10-13,15-17H2,1-3H3/t18-,19-,22-/m1/s1	GMDADKPJAYHJFG-WOIUINJBSA-N	457.567		chebi:24995		lincs	LSM-8004;	;formula	C24H35N5O4
chebi:63264				dTDP-3-amino-3,6-dideoxy-alpha-D-glucose		InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11+,12-,13-,15-/m1/s1	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](N)[C@@H]1O	C16H27N3O14P2	dTDP-3-amino-3,6-dideoxy-alpha-D-glucopyranose	thymidine 5'-[3-(3-amino-3,6-dideoxy-alpha-D-glucopyranosyl) dihydrogen diphosphate]	547.34480	KVYJLJOGNUNRJK-HALQBZCBSA-N				pdbechem	T3Q;	;kegg	C11925;	;reaxys	8098042;	;formula	C16H27N3O14P2;	;pmid	12119032	21142177
chebi:131858				HETE anion		HETE anions	hydroxyicosatetraenoate	hydroxyeicosatetraenoates	hydroxyeicosatetraenoate	hydroxyicosatetraenoates		chebi:62937	chebi:131871		formula	
chebi:127019				1-[(1R,2aR,8bR)-4-(2-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone		C22H23FN2O4S	ZYQPXGZEYFFOJA-CNNODRBYSA-N	C1CC1CC(=O)N2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@@H]2CO)S(=O)(=O)C5=CC=CC=C5F	InChI=1S/C22H23FN2O4S/c23-16-6-2-4-8-20(16)30(28,29)24-12-18-22(15-5-1-3-7-17(15)24)19(13-26)25(18)21(27)11-14-9-10-14/h1-8,14,18-19,22,26H,9-13H2/t18-,19-,22+/m0/s1	430.494				lincs	LSM-38582;	;formula	C22H23FN2O4S
chebi:8342				Portulacaxanthin III		OC(=O)C\\N=C/C=C1C[C@H](NC(=C\\1)C(O)=O)C(O)=O	InChI=1S/C11H12N2O6/c14-9(15)5-12-2-1-6-3-7(10(16)17)13-8(4-6)11(18)19/h1-3,8,13H,4-5H2,(H,14,15)(H,16,17)(H,18,19)/b6-1-,12-2-/t8-/m0/s1	Portulacaxanthin III	ZZZQMKRQWYRKFG-HVXFQPPXSA-N	C11H12N2O6	268.223		chebi:83925		cas	135545-99-2;	;kegg	C08566;	;knapsack	C00001605;	;formula	C11H12N2O6
chebi:58021				glucotropeolin(1-)		1-S-[(1Z)-2-phenyl-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose	glucotropeolin anion	glucotropeolin	408.427	C14H18NO9S2	QQGLQYQXUKHWPX-RFEZBLSLSA-M	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/CC=2C=CC=CC2	InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/p-1/b15-10-/t9-,11-,12+,13-,14+/m1/s1		chebi:36452		beilstein	1671233;	;reaxys	1671233;	;formula	C14H18NO9S2
chebi:69978				Agatharesinol acetonide		DGNCNVJVRJKHEP-ORFBMEDESA-N	InChI=1S/C20H22O4/c1-20(2)23-13-19(24-20)18(15-6-10-17(22)11-7-15)12-5-14-3-8-16(21)9-4-14/h3-12,18-19,21-22H,13H2,1-2H3/b12-5+/t18-,19+/m0/s1	326.38630	[H][C@@]1(COC(C)(C)O1)[C@@H](\\C=C\\c1ccc(O)cc1)c1ccc(O)cc1	C20H22O4				pmid	21226514;	;formula	C20H22O4
chebi:105572				N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide		C17H14N6O6	InChI=1S/C17H14N6O6/c1-11-3-2-4-14(5-11)29-15-7-12(6-13(8-15)22(25)26)19-16(24)9-21-10-18-17(20-21)23(27)28/h2-8,10H,9H2,1H3,(H,19,24)	CC1=CC(=CC=C1)OC2=CC(=CC(=C2)[N+](=O)[O-])NC(=O)CN3C=NC(=N3)[N+](=O)[O-]	398.330	XHOYPAKCFYMKRW-UHFFFAOYSA-N		chebi:35618		lincs	LSM-16935;	;formula	C17H14N6O6
chebi:110083				N-[[(4R,5R)-8-(3-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)F)O[C@H]1CN(C)C(=O)C4CC4)[C@H](C)CO	InChI=1S/C25H31FN2O5S/c1-16-13-28(17(2)15-29)34(31,32)24-10-9-20(19-5-4-6-21(26)11-19)12-22(24)33-23(16)14-27(3)25(30)18-7-8-18/h4-6,9-12,16-18,23,29H,7-8,13-15H2,1-3H3/t16-,17-,23+/m1/s1	490.589	SBQRHQGOZJVRTE-QZMQVMSPSA-N	C25H31FN2O5S				lincs	LSM-21510;	;formula	C25H31FN2O5S
chebi:57647				3-(4-hydroxy-3,5-diiodophenyl)lactate		3-(3,5-diiodo-4-hydroxyphenyl)lactate	2-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoate	ZPJHINFPRQWKIH-UHFFFAOYSA-L	431.95050	C9H6I2O4	3-(4-hydroxy-3,5-diiodophenyl)lactate anion	InChI=1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)/p-2	OC(Cc1cc(I)c([O-])c(I)c1)C([O-])=O				formula	C9H6I2O4
chebi:72022				N-octacosanoylphytosphingosine		N-(octacosanoyl)-4-hydroxysphinganine	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	InChI=1S/C46H93NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-45(50)47-43(42-48)46(51)44(49)40-38-36-34-32-30-16-14-12-10-8-6-4-2/h43-44,46,48-49,51H,3-42H2,1-2H3,(H,47,50)/t43-,44+,46-/m0/s1	N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octacosanamide	N-octacosanoyl-4-hydroxysphinganine	C46H93NO4	VSIVXBQEXBFIFV-DTLWHLCPSA-N	Cer(t18:0/28:0)	724.23490	PHC-B 18:0/28:0		chebi:31998		formula	C46H93NO4
chebi:115811				1-(4-chlorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33ClN4O4	JEYMQXVPUHGLIB-SAHWJRBASA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C	489.008	InChI=1S/C25H33ClN4O4/c1-16-13-29(3)17(2)15-34-22-12-20(28-25(32)27-19-8-6-18(26)7-9-19)10-11-21(22)24(31)30(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17+,23-/m1/s1		chebi:24995		lincs	LSM-27268;	;formula	C25H33ClN4O4
chebi:27942		chebi:1668	chebi:20202		3-sulfomuconic acid		3-sulfomuconate	3-Sulfomuconate	222.174	C6H6O7S	InChI=1S/C6H6O7S/c7-5(8)2-1-4(3-6(9)10)14(11,12)13/h1-3H,(H,7,8)(H,9,10)(H,11,12,13)/b2-1-,4-3+	WEJLTUKIYDTEKT-BXTBVDPRSA-N	OC(=O)\\C=C/C(S(O)(=O)=O)=C\\C(O)=O		chebi:38031		um-bbd_compid	c0552;	;kegg	C06675;	;formula	C6H6O7S
chebi:125914				2-(dimethylamino)-N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		C26H33N5O4	479.572	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO	KOCBSPCEOSIPBH-SFYKDHMMSA-N	InChI=1S/C26H33N5O4/c1-18-14-31(19(2)17-32)26(34)22-12-21(7-6-20-8-10-27-11-9-20)13-28-25(22)35-23(18)15-30(5)24(33)16-29(3)4/h8-13,18-19,23,32H,14-17H2,1-5H3/t18-,19-,23+/m0/s1				lincs	LSM-37481;	;formula	C26H33N5O4
chebi:97690				N-[2-[(2R,5R,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-piperidin-1-ylpropanamide		QYROUQDLUMQXKE-HMXCVIKNSA-N	InChI=1S/C22H34ClN3O5S/c23-17-5-4-6-19(15-17)32(29,30)25-20-8-7-18(31-21(20)16-27)9-11-24-22(28)10-14-26-12-2-1-3-13-26/h4-6,15,18,20-21,25,27H,1-3,7-14,16H2,(H,24,28)/t18-,20-,21-/m1/s1	C1CCN(CC1)CCC(=O)NCC[C@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC(=CC=C3)Cl	C22H34ClN3O5S	488.042				lincs	LSM-9069;	;formula	C22H34ClN3O5S
chebi:9261				sterculic acid		omega-(2-n-octylcycloprop-1-enyl)octanoic acid	sterculinic acid	Sterculia-Saeure	InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)	Sterculic acid	9,10-Mt 9c-18:1	PQRKPYLNZGDCFH-UHFFFAOYSA-N	Sterculinsaeure	8-(2-octylcycloprop-1-en-1-yl)octanoic acid	2-octyl-1-cyclopropene-1-octanoic acid	CCCCCCCCC1=C(CCCCCCCC(O)=O)C1	8-(2-Octyl-cycloprop-1-enyl)-octansaeure	9,10-methylene-9-octadecenoic acid	C19H34O2	294.47206		chebi:15904	chebi:23501	chebi:25413		cas	738-87-4;	;kegg	C08366;	;formula	C19H34O2;	;lipid_maps_instance	LMFA01140018;	;beilstein	1880442;	;reaxys	1880442;	;knapsack	C00001239;	;pmid	4469675
chebi:124499				1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		WMQLAFPHYMXYRJ-DOXZYTNZSA-N	470.585	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	InChI=1S/C21H34N4O6S/c1-13(2)22-21(28)24(5)11-19-14(3)10-25(15(4)12-26)20(27)17-9-16(23-32(6,29)30)7-8-18(17)31-19/h7-9,13-15,19,23,26H,10-12H2,1-6H3,(H,22,28)/t14-,15-,19-/m0/s1	C21H34N4O6S		chebi:35358		lincs	LSM-35941;	;formula	C21H34N4O6S
chebi:36662				4,4'-dinitro-trans-stilbene-2,2'-disulfonic acid		2,2'-(E)-ethene-1,2-diylbis(5-nitrobenzenesulfonic acid)	430.36700	C14H10N2O10S2	4,4'-Dinitrostilbene-2,2'-disulfonic acid	UETHPMGVZHBAFB-OWOJBTEDSA-N	OS(=O)(=O)c1cc(ccc1\\C=C\\c1ccc(cc1S(O)(=O)=O)[N+]([O-])=O)[N+]([O-])=O	5,5'-dinitro-2,2'-[(1E)-ethene-1,2-diyl]dibenzenesulfonic acid	InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b2-1+		chebi:34663		beilstein	2956867;	;kegg	C13706;	;formula	C14H10N2O10S2
chebi:89118				5-hydroxymethyl-2-furoic acid		5-(hydroxymethyl)furan-2-carboxylic acid	5-Hydroxymethyl-furan-2-carboxylic acid	5-Hydroxymethyl-2-furancarboxylic acid	InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)	142.110	5-Hydroxymethylfuran-2-carboxylic acid	OCC=1OC(C(O)=O)=CC1	Sumiki's acid	PCSKKIUURRTAEM-UHFFFAOYSA-N	5-(Hydroxymethyl)-2-furoic acid	C6H6O4	5-Hydroxymethylfuranoic acid	5-Hydroxymethylfuroic acid		chebi:36055	chebi:33857		kegg	C20448;	;hmdb	HMDB02432;	;formula	C6H6O4;	;cas	6338-41-6;	;metacyc	CPD-14103;	;pmid	17542490	17357981	26328874	949837	14598209	25186182;	;reaxys	121784
chebi:113023				3-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one		COC1=CC=CC(=C1O)C2NC3=CC=CC=C3C(=O)N2O	InChI=1S/C15H14N2O4/c1-21-12-8-4-6-10(13(12)18)14-16-11-7-3-2-5-9(11)15(19)17(14)20/h2-8,14,16,18,20H,1H3	ALSPBPOXXIUURS-UHFFFAOYSA-N	C15H14N2O4	286.283				lincs	LSM-24433;	;formula	C15H14N2O4
chebi:107339				3-[2-(4-methyl-2-propan-2-ylphenoxy)ethyl]-1H-benzimidazole-2-thione		326.458	InChI=1S/C19H22N2OS/c1-13(2)15-12-14(3)8-9-18(15)22-11-10-21-17-7-5-4-6-16(17)20-19(21)23/h4-9,12-13H,10-11H2,1-3H3,(H,20,23)	ZDYAAMWLXNIXQT-UHFFFAOYSA-N	C19H22N2OS	CC1=CC(=C(C=C1)OCCN2C3=CC=CC=C3NC2=S)C(C)C				lincs	LSM-18693;	;formula	C19H22N2OS
chebi:63304				dTDP-D-ravidosamine(1-)		dTDP-D-ravidosamine	IJJNPDQFXCRKOA-ZESIZBGXSA-M	InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-1/t9-,10+,11-,12-,13+,14+,15-,17-/m1/s1	C18H30N3O14P2	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@H]1O)[NH+](C)C	574.39000	thymidine 5'-{3-[3,6-dideoxy-3-(dimethylazaniumyl)-alpha-D-galactopyranosyl] diphosphate}				pmid	21264378;	;formula	C18H30N3O14P2
chebi:102463				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[4-oxanyl(oxo)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		384.468	MWTQFHHONBVRQP-VQHPVUNQSA-N	InChI=1S/C19H32N2O6/c1-2-20-18(23)9-15-3-4-16-17(27-15)12-26-11-14(22)10-21(16)19(24)13-5-7-25-8-6-13/h13-17,22H,2-12H2,1H3,(H,20,23)/t14-,15-,16-,17+/m1/s1	CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3CCOCC3)O	C19H32N2O6				lincs	LSM-13814;	;formula	C19H32N2O6
chebi:74937				1-oleoyl-2-arachidoyl-sn-glycero-3-phosphate(2-)		1-C18:1(omega-9)-2-C20:0-phosphatidate(2-)	1-(9Z)-octadecenoyl-2-eicosanoyl-sn-glycero-3-phosphate(2-)	InChI=1S/C41H79O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h18,21,39H,3-17,19-20,22-38H2,1-2H3,(H2,44,45,46)/p-2/b21-18-/t39-/m1/s1	1-(9Z)-octadecenoyl-2-eicosanoyl-sn-glycero-3-phosphate	1-(9Z)-octadecenoyl-2-icosanoyl-sn-glycero-3-phosphate(2-)	(2R)-2-(icosanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate	CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])([O-])=O	BQDYVNRXQDSZSP-PIIKPTFNSA-L	729.01900	C41H77O8P		chebi:58608		formula	C41H77O8P
chebi:116929				4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-3-thiazolidinyl]benzoic acid		381.471	C20H15NO3S2	RDOICLHGZLWRBO-UHFFFAOYSA-N	CC(=CC1=CC=CC=C1)C=C2C(=O)N(C(=S)S2)C3=CC=C(C=C3)C(=O)O	InChI=1S/C20H15NO3S2/c1-13(11-14-5-3-2-4-6-14)12-17-18(22)21(20(25)26-17)16-9-7-15(8-10-16)19(23)24/h2-12H,1H3,(H,23,24)		chebi:48470		lincs	LSM-28379;	;formula	C20H15NO3S2
chebi:27421		chebi:20074	chebi:1546		3-hydroxykynurenamine		ODOPEICAGBYCFH-UHFFFAOYSA-N	NCCC(=O)c1cccc(O)c1N	C9H12N2O2	180.20380	3-amino-1-(2-amino-3-hydroxyphenyl)propan-1-one	InChI=1S/C9H12N2O2/c10-5-4-7(12)6-2-1-3-8(13)9(6)11/h1-3,13H,4-5,10-11H2		chebi:24705		kegg	C05636;	;formula	C9H12N2O2
chebi:129589				(2R)-2-[(4R,5S)-8-(1-cyclopentenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)CC4=CC=CC=C4F)[C@H](C)CO	C27H35FN2O4S	InChI=1S/C27H35FN2O4S/c1-19-15-30(20(2)18-31)35(32,33)27-13-12-22(21-8-4-5-9-21)14-25(27)34-26(19)17-29(3)16-23-10-6-7-11-24(23)28/h6-8,10-14,19-20,26,31H,4-5,9,15-18H2,1-3H3/t19-,20-,26-/m1/s1	502.643	PQGYKYWXFAJTLI-XMERXJNXSA-N				lincs	LSM-41140;	;formula	C27H35FN2O4S
chebi:36971				dodecatrienoic acid		C12H18O2	dodecatrienoic acid		chebi:73155	chebi:59554		formula	C12H18O2
chebi:17230		chebi:5751	chebi:14408		homocysteine		2-amino-4-sulfanylbutanoic acid	C4H9NO2S	NC(CCS)C(O)=O	135.18580	Hcy	FFFHZYDWPBMWHY-UHFFFAOYSA-N	homocysteine	Homocysteine	2-Amino-4-mercaptobutyric acid	InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)		chebi:83925	chebi:26834	chebi:24610		wikipedia	Homocysteine;	;kegg	C05330;	;hmdb	HMDB00742;	;pmid	11133260	18370634	16596805;	;formula	C4H9NO2S
chebi:125861				1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone		428.524	RDRBRKCLJGPFFZ-BUALBWRZSA-N	InChI=1S/C27H28N2O3/c1-32-21-9-5-8-19(15-21)20-10-11-24-23(16-20)27-22(25(17-30)28-24)12-13-29(27)26(31)14-18-6-3-2-4-7-18/h2-11,15-16,22,25,27-28,30H,12-14,17H2,1H3/t22-,25+,27-/m1/s1	COC1=CC=CC(=C1)C2=CC3=C(C=C2)N[C@H]([C@@H]4[C@H]3N(CC4)C(=O)CC5=CC=CC=C5)CO	C27H28N2O3				lincs	LSM-37428;	;formula	C27H28N2O3
chebi:5092				Flindersiachromone		C17H14O2	VNZNWFQJBFLELF-UHFFFAOYSA-N	InChI=1S/C17H14O2/c18-16-12-14(11-10-13-6-2-1-3-7-13)19-17-9-5-4-8-15(16)17/h1-9,12H,10-11H2	250.292	2-(2-Phenylethyl)chromone	Flindersiachromone	O=c1cc(CCc2ccccc2)oc2ccccc12				cas	61828-53-3;	;kegg	C09007;	;knapsack	C00002428;	;formula	C17H14O2
chebi:105017				3-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1-phenyl-1-propanone		394.485	ANHWSKCBERYBNG-UHFFFAOYSA-N	C23H22O4S	CC1=CC=C(C=C1)S(=O)(=O)C(CC(=O)C2=CC=CC=C2)C3=CC=C(C=C3)OC	InChI=1S/C23H22O4S/c1-17-8-14-21(15-9-17)28(25,26)23(19-10-12-20(27-2)13-11-19)16-22(24)18-6-4-3-5-7-18/h3-15,23H,16H2,1-2H3		chebi:71230		lincs	LSM-16380;	;formula	C23H22O4S
chebi:83779				1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol		PXMNMQRDXWABCY-UHFFFAOYSA-N	1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol	InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3	307.81800	C16H22ClN3O	CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1		chebi:26878		formula	C16H22ClN3O
chebi:50667				mercaptopurine		C5H4N4S	152.17822	6-Mercaptopurine	6-Thiohypoxanthine	6-MP	Puri-Nethol	1,7-dihydro-6H-purine-6-thione	Purinethol	6 MP	Mercaptopurina	GLVAUDGFNGKCSF-UHFFFAOYSA-N	S=c1[nH]cnc2nc[nH]c12	mercaptopurinum	Mercaptopurine	6-Thioxopurine	mercaptopurine	Mercapurin	InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)				cas	50-44-2;	;pdbechem	PM6;	;kegg	D04931	C02380;	;formula	C5H4N4S;	;patent	US2721866	US2697709;	;beilstein	132916;	;drugbank	DB01033
chebi:2721				Angoline		InChI=1S/C22H21NO5/c1-23-20-14(6-5-12-9-17-18(10-15(12)20)28-11-27-17)13-7-8-16(24-2)21(25-3)19(13)22(23)26-4/h5-10,22H,11H2,1-4H3	C22H21NO5	COC1N(C)c2c(ccc3cc4OCOc4cc23)-c2ccc(OC)c(OC)c12	Angoline	LVWAKZBZWYHYCJ-UHFFFAOYSA-N	379.407				cas	21080-31-9;	;kegg	C09336;	;knapsack	C00001804;	;formula	C22H21NO5
chebi:125140				4-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2-naphthalenecarboxylic acid 2-[2-(2,5-dimethyl-1-phenyl-3-pyrrolyl)ethyl]-N,N,1-trimethyl-6-quinolin-1-iumamine		CC1=CC(=C(N1C2=CC=CC=C2)C)CCC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O	772.908	InChI=1S/C26H30N3.C23H16O6/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h6-10,12,14-18H,11,13H2,1-5H3;1-10,24-25H,11H2,(H,26,27)(H,28,29)/q+1;	C49H46N3O6	IRLLFNDUDVCDKG-UHFFFAOYSA-N		chebi:25483		lincs	LSM-36602;	;formula	C49H46N3O6
chebi:102302				N-[(2S,3S)-4-[[(2R)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		XFQUVXMASIHRAZ-XLNZFTOWSA-N	InChI=1S/C25H34N2O7S/c1-17-6-9-21(10-7-17)35(30,31)27(19(3)15-28)13-18(2)24(32-5)14-26(4)25(29)20-8-11-22-23(12-20)34-16-33-22/h6-12,18-19,24,28H,13-16H2,1-5H3/t18-,19+,24+/m0/s1	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H](C)[C@@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC)[C@H](C)CO	506.614	C25H34N2O7S		chebi:35358		lincs	LSM-13655;	;formula	C25H34N2O7S
chebi:4315		chebi:505364	chebi:554019		danazol		[H][C@@]12CCC3=Cc4oncc4C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@@]1(O)C#C	C22H27NO2	Cyclomen	InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1	danazolum	POZRVZJJTULAOH-LHZXLZLDSA-N	Danocrine	337.45532	[1,2]oxazolo[4',5':2,3]-17alpha-pregn-4-en-20-yn-17-ol	danazol		chebi:73477		wikipedia	Danazol;	;cas	17230-88-5;	;kegg	D00289;	;formula	C22H27NO2;	;drugbank	DB01406;	;beilstein	4851114;	;patent	GB905844	US3135743;	;pmid	18834112	17929794
chebi:115336				N-[(4R,7S,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CC3	431.526	C23H33N3O5	OTZAREIZRHIYQA-PDSXEYIOSA-N	InChI=1S/C23H33N3O5/c1-14-11-26(22(28)17-6-7-17)15(2)13-31-20-9-8-18(24-16(3)27)10-19(20)23(29)25(4)12-21(14)30-5/h8-10,14-15,17,21H,6-7,11-13H2,1-5H3,(H,24,27)/t14-,15+,21+/m0/s1		chebi:24995		lincs	LSM-26793;	;formula	C23H33N3O5
chebi:125801				3-cyclohexyl-1-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC4CCCCC4	719.835	InChI=1S/C37H52F3N5O6/c1-24-21-45(25(2)23-46)34(47)31-20-30(42-35(48)41-29-15-13-27(14-16-29)37(38,39)40)17-18-32(31)51-26(3)10-8-9-19-50-33(24)22-44(4)36(49)43-28-11-6-5-7-12-28/h13-18,20,24-26,28,33,46H,5-12,19,21-23H2,1-4H3,(H,43,49)(H2,41,42,48)/t24-,25-,26-,33-/m0/s1	MJLMJXYCUJDZRA-GHTOCUPCSA-N	C37H52F3N5O6		chebi:24995		lincs	LSM-37370;	;formula	C37H52F3N5O6
chebi:105398				N-(3-acetylphenyl)-3,5-dimethyl-4-isoxazolesulfonamide		InChI=1S/C13H14N2O4S/c1-8-13(10(3)19-14-8)20(17,18)15-12-6-4-5-11(7-12)9(2)16/h4-7,15H,1-3H3	MZVWVVRFDDLKPE-UHFFFAOYSA-N	C13H14N2O4S	CC1=C(C(=NO1)C)S(=O)(=O)NC2=CC=CC(=C2)C(=O)C	294.328		chebi:76224		lincs	LSM-16761;	;formula	C13H14N2O4S
chebi:86431				sodium fluorophosphate		Sodium phosphorofluoridate	disodium phosphorofluoridate	InChI=1S/FH2O3P.2Na/c1-5(2,3)4;;/h(H2,2,3,4);;/q;2*+1/p-2	[Na+].[Na+].[O-]P([O-])(F)=O	FNa2O3P	disodium monofluorophosphate	disodium fluorophosphate	sodium monofluorophosphate	Phosphorofluoridic acid, disodium salt	143.94990	BFDWBSRJQZPEEB-UHFFFAOYSA-L				wikipedia	Sodium_monofluorophosphate;	;kegg	D05864;	;formula	FNa2O3P;	;cas	10163-15-2;	;pmid	26015669	25403148	25864240	10413892	26054185	26087570	25834655;	;reaxys	11335196
chebi:103775				1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea		C28H37N7O5	InChI=1S/C28H37N7O5/c1-20-16-34(21(2)18-36)27(37)11-7-13-35-23(15-30-32-35)19-39-25(20)17-33(3)28(38)31-22-8-6-9-24(14-22)40-26-10-4-5-12-29-26/h4-6,8-10,12,14-15,20-21,25,36H,7,11,13,16-19H2,1-3H3,(H,31,38)/t20-,21-,25-/m0/s1	551.638	GHLJLHKVBJDFKH-WATLYSKOSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@@H](C)CO		chebi:24995		lincs	LSM-15119;	;formula	C28H37N7O5
chebi:115931				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=N3)C)OC)C	InChI=1S/C26H34N4O5/c1-6-24(31)28-19-10-11-20-22(13-19)35-16-18(3)30(26(33)21-9-7-8-12-27-21)14-17(2)23(34-5)15-29(4)25(20)32/h7-13,17-18,23H,6,14-16H2,1-5H3,(H,28,31)/t17-,18+,23+/m1/s1	HPGQIGUDQFUDBC-STSQHVNTSA-N	482.573	C26H34N4O5		chebi:24995		lincs	LSM-27388;	;formula	C26H34N4O5
chebi:33600				triborylborane		H2B-B(BH2)-BH2	[H]B([H])B(B([H])[H])B([H])[H]	B4H6	49.29164	2-boranyltriborane(5)	2-boryltriborane(5)	InChI=1S/B4H6/c1-4(2)3/h1-3H2	QCUFEJNRHBHENA-UHFFFAOYSA-N	[B(BH2)3]				gmelin	674279;	;formula	B4H6
chebi:105681				2-(2-chloro-4-methylanilino)-N-[3-(dimethylsulfamoyl)phenyl]acetamide		CC1=CC(=C(C=C1)NCC(=O)NC2=CC(=CC=C2)S(=O)(=O)N(C)C)Cl	DAFGFNPQASGAQI-UHFFFAOYSA-N	InChI=1S/C17H20ClN3O3S/c1-12-7-8-16(15(18)9-12)19-11-17(22)20-13-5-4-6-14(10-13)25(23,24)21(2)3/h4-10,19H,11H2,1-3H3,(H,20,22)	C17H20ClN3O3S	381.879		chebi:22475		lincs	LSM-17044;	;formula	C17H20ClN3O3S
chebi:43710				4-nitrophenyl alpha-L-arabinofuranoside		271.22346	DUYYBTBDYZXISX-UKKRHICBSA-N	2-HYDROXYMETHYL-5-(4-NITRO-PHENOXY)-TETRAHYDRO-FURAN-3,4-DIOL	[H]OC([H])([H])[C@]1([H])O[C@@]([H])(Oc2c([H])c([H])c(c([H])c2[H])[N+]([O-])=O)[C@]([H])(O[H])[C@@]1([H])O[H]	InChI=1S/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9-,10+,11+/m0/s1	4-nitrophenyl alpha-L-arabinofuranoside	C11H13NO7		chebi:37572		pdbechem	KHP;	;formula	C11H13NO7
chebi:81418				Bluensidine		C8H16N4O6	NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC(N)=O)[C@H]1O	264.23580	InChI=1S/C8H16N4O6/c9-7(10)12-1-2(13)4(15)5(16)6(3(1)14)18-8(11)17/h1-6,13-16H,(H2,11,17)(H4,9,10,12)/t1-,2-,3+,4+,5-,6-/m1/s1	XGJUZTCIMWIGFC-DSMIOISRSA-N				kegg	C17967;	;formula	C8H16N4O6
chebi:24512				heptadienoate		heptadienoates		chebi:35693		formula	
chebi:92071				N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-8-quinolinesulfonamide		C18H12F6N2O3S	450.357	C1=CC2=C(C(=C1)S(=O)(=O)NC3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O)N=CC=C2	BXFHQJWESXVZLL-UHFFFAOYSA-N	InChI=1S/C18H12F6N2O3S/c19-17(20,21)16(27,18(22,23)24)12-6-8-13(9-7-12)26-30(28,29)14-5-1-3-11-4-2-10-25-15(11)14/h1-10,26-27H				lincs	LSM-2065;	;formula	C18H12F6N2O3S
chebi:92326				4-[3-(5-bromo-2-propoxyphenyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]pyridine		C24H20BrClN2O	467.786	HHBOWXZOLYQFNY-UHFFFAOYSA-N	InChI=1S/C24H20BrClN2O/c1-2-13-29-23-8-5-18(25)14-20(23)21-15-22(16-3-6-19(26)7-4-16)28-24(21)17-9-11-27-12-10-17/h3-12,14-15,28H,2,13H2,1H3	CCCOC1=C(C=C(C=C1)Br)C2=C(NC(=C2)C3=CC=C(C=C3)Cl)C4=CC=NC=C4				lincs	LSM-2394;	;formula	C24H20BrClN2O
chebi:46305				2,5-diphenylfuran-3,4-dicarboxylic acid		2,5-DIPHENYLFURAN-3,4-DICARBOXYLIC ACID	C18H12O5	[H]OC(=O)c1c(oc(-c2c([H])c([H])c([H])c([H])c2[H])c1C(=O)O[H])-c1c([H])c([H])c([H])c([H])c1[H]	308.28488	QPKYPOMZPFDBEZ-UHFFFAOYSA-N	InChI=1S/C18H12O5/c19-17(20)13-14(18(21)22)16(12-9-5-2-6-10-12)23-15(13)11-7-3-1-4-8-11/h1-10H,(H,19,20)(H,21,22)	2,5-diphenylfuran-3,4-dicarboxylic acid		chebi:35692		pdbechem	VII;	;formula	C18H12O5
chebi:61881				N(6)-(L-homocysteinyl)-L-lysyl-L-lysyl-L-lysyl-L-lysine		InChI=1S/C28H57N9O6S/c29-14-5-1-10-21(35-25(39)19(32)9-4-8-17-34-24(38)20(33)13-18-44)26(40)36-22(11-2-6-15-30)27(41)37-23(28(42)43)12-3-7-16-31/h19-23,44H,1-18,29-33H2,(H,34,38)(H,35,39)(H,36,40)(H,37,41)(H,42,43)/t19-,20-,21-,22-,23-/m0/s1	647.87400	N(6)-(L-homocysteinyl)-L-lysyl-L-lysyl-L-lysyl-L-lysine	Nepsilon-Hcy-tetraLys	NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCS)C(O)=O	C28H57N9O6S	FJZRNMUKCBPWIN-VUBDRERZSA-N	N(6)-Hcy-Lys-Lys-Lys-Lys		chebi:48545		pmid	15131313;	;formula	C28H57N9O6S
chebi:133425				prostaglandin B3 (1-)		DQRGQQAJYRBDRP-UNBCGXALSA-M	331.427	InChI=1S/C20H28O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h3-4,6-7,12,14,17,21H,2,5,8-11,13,15H2,1H3,(H,23,24)/p-1/b6-3-,7-4-,14-12+/t17-/m0/s1	C20H27O4	C=1(C(CCC1/C=C/[C@H](C/C=C\\CC)O)=O)C/C=C\\CCCC([O-])=O				formula	C20H27O4
chebi:73878				hexadehydroastechrome		iron(3+) tris[5-methoxy-3-methyl-6-({7-[(1E)-3-methylbuta-1,3-dien-1-yl]-1H-indol-3-yl}methyl)-2-oxopyrazin-1(2H)-olate]	1107.01800	C60H60FeN9O9	tris[1-(hydroxy-kappaO)-5-methoxy-3-methyl-6-({7-[(1E)-3-methylbuta-1,3-dien-1-yl]-1H-indol-3-yl}methyl)pyrazin-2(1H)-onato-kappaO]iron	HAS	ferric tris[5-methoxy-3-methyl-6-({7-[(1E)-3-methylbuta-1,3-dien-1-yl]-1H-indol-3-yl}methyl)-2-oxopyrazin-1(2H)-olate]	QRPYQNLMWIGUCP-VMBSUALFSA-N	InChI=1S/3C20H20N3O3.Fe/c3*1-12(2)8-9-14-6-5-7-16-15(11-21-18(14)16)10-17-19(26-4)22-13(3)20(24)23(17)25;/h3*5-9,11,21H,1,10H2,2-4H3;/q3*-1;+3/b3*9-8+;	COC1=C(Cc2c[nH]c3c(cccc23)\\C=C\\C(C)=C)N2O[Fe-3]34(ON5C(Cc6c[nH]c7c(cccc67)\\C=C\\C(C)=C)=C(OC)N=C(C)C5=[O+]3)(ON3C(Cc5c[nH]c6c(cccc56)\\C=C\\C(C)=C)=C(OC)N=C(C)C3=[O+]4)[O+]=C2C(C)=N1		chebi:28163		reaxys	23281925;	;formula	C60H60FeN9O9;	;pmid	23360537
chebi:109128				2-[2-[[2-[[1-(4-methoxyphenyl)-4-pyrazolo[3,4-d]pyrimidinyl]thio]-1-oxoethyl]amino]-4-thiazolyl]acetic acid ethyl ester		C21H20N6O4S2	HGIOHVCLLQYRJR-UHFFFAOYSA-N	CCOC(=O)CC1=CSC(=N1)NC(=O)CSC2=NC=NC3=C2C=NN3C4=CC=C(C=C4)OC	484.554	InChI=1S/C21H20N6O4S2/c1-3-31-18(29)8-13-10-33-21(25-13)26-17(28)11-32-20-16-9-24-27(19(16)22-12-23-20)14-4-6-15(30-2)7-5-14/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,25,26,28)				lincs	LSM-20526;	;formula	C21H20N6O4S2
chebi:49483				5'-O-[(R)-HYDROXY(THIOPHOSPHONOOXY)PHOSPHORYL]ADENOSINE		5'-O-[(R)-hydroxy(thiophosphonooxy)phosphoryl]adenosine	C10H15N5O9P2S	HCIKUKNAJRJFOW-KQYNXXCUSA-N	ADP-gamma-S	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])O[P@@](=O)(O[H])O[P@@](=O)(O[H])S[H])[C@@]1([H])O[H])n1c([H])nc2c(nc([H])nc12)N([H])[H]	5'-O-[(R)-HYDROXY(THIOPHOSPHONOOXY)PHOSPHORYL]ADENOSINE	InChI=1S/C10H15N5O9P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(23-10)1-22-25(18,19)24-26(20,21)27/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H2,20,21,27)/t4-,6-,7-,10-/m1/s1	443.26792				pdbechem	AT4;	;kegg	C13743;	;formula	C10H15N5O9P2S
chebi:91813				(4R,4aS,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one		DQCKKXVULJGBQN-PODIIYFMSA-N	C20H23NO4	InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19?,20-/m1/s1	341.402	C1CC1CN2CCC34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O				lincs	LSM-1721;	;formula	C20H23NO4
chebi:73728				icosanedioic acid		C20H38O4	1,18-octadecanedicarboxylic acid	icosanedioic acid	342.514	1,20-icosanedioic acid	eicosanedioic acid	JJOJFIHJIRWASH-UHFFFAOYSA-N	eicosa-1,20-dioic acid	octadecane-1,18-dicarboxylic acid	C(=O)(O)CCCCCCCCCCCCCCCCCCC(=O)O	InChI=1S/C20H38O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1-18H2,(H,21,22)(H,23,24)		chebi:28383		cas	2424-92-2;	;reaxys	1799665;	;pmid	14670456	19783438;	;formula	C20H38O4;	;lipid_maps_instance	LMFA01170035
chebi:16978		chebi:6422	chebi:25025	chebi:14504		leukotriene C4		InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1	GWNVDXQDILPJIG-NXOLIXFESA-N	5S-hydroxy,6R-(S-glutathionyl),7E,9E,11Z,14Z-eicosatetraenoic acid	5S,6R-Ltc(sub 4)	LTC (sub 4)	625.77500	L-gamma-glutamyl-S-[(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl]-L-cysteinylglycine	C30H47N3O9S	(R-(R*,S*-(E,E,Z,Z)))-N-(S-(1-(4-Carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl)-N-L-gamma-glutamyl-L-cysteinyl)glycine	LTC4	Leukotriene C4	CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O		chebi:25029		pmid	24244016	9042024	9384524	8415814;	;wikipedia	Leukotriene_C4;	;kegg	C02166;	;hmdb	HMDB01198;	;formula	C30H47N3O9S;	;lipid_maps_instance	LMFA03020003;	;cas	72025-60-6;	;metacyc	LEUKOTRIENE-C4;	;reaxys	4732117
chebi:32168				sulpiride		sulpirida	C15H23N3O4S	Sulpyrid	InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)	Sulpirid	CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O	BGRJTUBHPOOWDU-UHFFFAOYSA-N	5-(Aminosulfonyl)-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-methoxybenzamide	sulpiride	341.42600	N-((1-Ethyl-2-pyrrolidinyl)methyl)-5-sulfamoyl-o-anisamide	(+-)-sulpiride	sulpiridum	N-((1-Ethyl-2-pyrrolidinyl)methyl)-2-methoxy-5-sulfamoylbenzamide	N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide		chebi:35358	chebi:22702		wikipedia	Sulpiride;	;lincs	LSM-5080;	;kegg	D01226;	;formula	C15H23N3O4S;	;drugbank	DB00391;	;cas	15676-16-1;	;patent	US3342826	DE2903891;	;pmid	17942035	20538381	20305607	20061345	20875676	20304506	20091661	18985321	18757738	17912501	19546258	16327907	19370694	20177884	19864199	19941957	16924461	19672580	20599913;	;reaxys	494008
chebi:108070				7-[[5-(4-methoxyphenyl)-4-thieno[2,3-d]pyrimidinyl]oxy]-4-methyl-1-benzopyran-2-one		C23H16N2O4S	InChI=1S/C23H16N2O4S/c1-13-9-20(26)29-19-10-16(7-8-17(13)19)28-22-21-18(11-30-23(21)25-12-24-22)14-3-5-15(27-2)6-4-14/h3-12H,1-2H3	IXIXOJZELNGWEJ-UHFFFAOYSA-N	CC1=CC(=O)OC2=C1C=CC(=C2)OC3=C4C(=CSC4=NC=N3)C5=CC=C(C=C5)OC	416.451				lincs	LSM-19447;	;formula	C23H16N2O4S
chebi:75741				(-)-taxifolin 3-O-beta-D-xylopyranoside		InChI=1S/C20H20O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17-26,28H,6H2/t12-,15+,17-,18+,19-,20+/m1/s1	(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl beta-D-xylopyranoside	UKSPRKDZNYSFRL-HMMBQGTNSA-N	C20H20O11	(2S,3S)-taxifolin 3-O-beta-D-xyloside	O[C@@H]1CO[C@@H](O[C@H]2[C@@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O	436.36620		chebi:48024	chebi:72730	chebi:38742	chebi:27926		reaxys	5783158;	;formula	C20H20O11
chebi:126767				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C31H39N3O5S	565.726	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	XYJNBNRQTGEDGH-DUELTEGESA-N	InChI=1S/C31H39N3O5S/c1-22-18-34(23(2)21-35)31(36)17-27-16-28(32-40(4,37)38)14-15-29(27)39-30(22)20-33(3)19-24-10-12-26(13-11-24)25-8-6-5-7-9-25/h5-16,22-23,30,32,35H,17-21H2,1-4H3/t22-,23+,30-/m1/s1				lincs	LSM-38330;	;formula	C31H39N3O5S
chebi:96409				N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO	NHORSMPXTAJMFN-RNHFSVANSA-N	InChI=1S/C26H34N2O8S2/c1-19-16-28(20(2)18-29)38(32,33)26-13-8-21(7-6-14-34-4)15-24(26)36-25(19)17-27(3)37(30,31)23-11-9-22(35-5)10-12-23/h8-13,15,19-20,25,29H,14,16-18H2,1-5H3/t19-,20+,25+/m1/s1	C26H34N2O8S2	566.690		chebi:35358		lincs	LSM-7788;	;formula	C26H34N2O8S2
chebi:99186				N-[(2R,4aR,12aS)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide		CCWJWXJNOLFYBD-ONDZYYNLSA-N	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)C(F)(F)F)CC(=O)NC5CC6=CC=CC=C6C5	607.621	InChI=1S/C33H32F3N3O5/c1-39-27-12-11-25(17-30(40)37-24-14-20-4-2-3-5-21(20)15-24)44-29(27)18-43-28-13-10-23(16-26(28)32(39)42)38-31(41)19-6-8-22(9-7-19)33(34,35)36/h2-10,13,16,24-25,27,29H,11-12,14-15,17-18H2,1H3,(H,37,40)(H,38,41)/t25-,27-,29-/m1/s1	C33H32F3N3O5				lincs	LSM-10565;	;formula	C33H32F3N3O5
chebi:34243				2,4-Diphenyl-1-butene		2,4-Diphenyl-1-butene	PWSZACWUDDFZMQ-UHFFFAOYSA-N	InChI=1S/C16H16/c1-14(16-10-6-3-7-11-16)12-13-15-8-4-2-5-9-15/h2-11H,1,12-13H2	C=C(CCc1ccccc1)c1ccccc1	C16H16	208.299				kegg	C14562;	;formula	C16H16
chebi:94325				LSM-4969		InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/t6-,8?,9+,13-/m1/s1	C13H16N6O4	HOGVTUZUJGHKPL-XVCUJNKASA-N	CN1C2=NC=NC3=C2C(=CN3[C@H]4[C@H](C([C@H](O4)CO)O)O)C(=N1)N	320.304				lincs	LSM-4969;	;formula	C13H16N6O4
chebi:79075		chebi:44889		1,2-dioctanoyl-sn-glycero-3-phosphate		1,2-dicapryloyl-sn-glycero-3-phosphate	PA(16:0)	PA(8:0/8:0)	1,2-Dioctanoyl-sn-glycero-3-phosphatidic acid	InChI=1S/C19H37O8P/c1-3-5-7-9-11-13-18(20)25-15-17(16-26-28(22,23)24)27-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H2,22,23,24)/t17-/m1/s1	Dioctanoylphosphatidic acid	(2R)-3-(phosphonooxy)propane-1,2-diyl dioctanoate	(2R)-2,3-bis(octanoyloxy)propyl hydrogen phosphate	CCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC	C19H37O8P	424.46600	XYSBQYUENLDGMI-QGZVFWFLSA-N		chebi:29089	chebi:87657		pdbechem	PA8;	;formula	424.46600	C19H37O8P;	;lipid_maps_instance	LMGP10010021;	;cas	102731-57-7;	;pmid	10428791;	;reaxys	8518440
chebi:120104				2-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[[1-oxo-2-(2-pyridinyl)ethyl]amino]ethyl]-3-oxanyl]benzamide		C1C[C@H]([C@H](O[C@@H]1CCNC(=O)CC2=CC=CC=N2)CO)NC(=O)C3=CC=CC=C3F	CUFNDCCMTGJSBI-PWIZWCRZSA-N	415.459	InChI=1S/C22H26FN3O4/c23-18-7-2-1-6-17(18)22(29)26-19-9-8-16(30-20(19)14-27)10-12-25-21(28)13-15-5-3-4-11-24-15/h1-7,11,16,19-20,27H,8-10,12-14H2,(H,25,28)(H,26,29)/t16-,19+,20+/m0/s1	C22H26FN3O4				lincs	LSM-31547;	;formula	C22H26FN3O4
chebi:31678				Hydroxypropylmethylcellulose phthalate		Hydroxypropylmethylcellulose phthalate	HP 55	(C36H44O18)n				cas	9050-31-1;	;kegg	D01536;	;formula	(C36H44O18)n
chebi:126490				[(2S,3R)-1-(cyclopropylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(2-fluorophenyl)methanone		QHMZMKOJUGPHNS-NHCUHLMSSA-N	InChI=1S/C23H25FN2O2/c24-19-9-5-4-8-18(19)22(28)25-14-23(15-25)21(17-6-2-1-3-7-17)20(13-27)26(23)12-16-10-11-16/h1-9,16,20-21,27H,10-15H2/t20-,21-/m1/s1	C23H25FN2O2	C1CC1CN2[C@@H]([C@H](C23CN(C3)C(=O)C4=CC=CC=C4F)C5=CC=CC=C5)CO	380.456				lincs	LSM-38054;	;formula	C23H25FN2O2
chebi:37137				barium(1+)		barium(1+)	137.32700	InChI=1S/Ba/q+1	Ba(+)	NZMBEOVSCFWSKC-UHFFFAOYSA-N	Ba	barium cation	barium(1+) ion	barium(I) cation	[Ba+]		chebi:39125		cas	16541-35-8;	;gmelin	15181;	;formula	Ba
chebi:73177				brassinazole		YULDTPKHZNKFEY-UHFFFAOYSA-N	327.80800	4-(4-chlorophenyl)-2-phenyl-3-(1H-1,2,4-triazol-1-yl)butan-2-ol	C18H18ClN3O	CC(O)(C(Cc1ccc(Cl)cc1)n1cncn1)c1ccccc1	InChI=1S/C18H18ClN3O/c1-18(23,15-5-3-2-4-6-15)17(22-13-20-12-21-22)11-14-7-9-16(19)10-8-14/h2-10,12-13,17,23H,11H2,1H3	Brz		chebi:26878		pmid	14655015	11577196	10806228	11144262	19203977	16038953;	;formula	C18H18ClN3O
chebi:42928				8-[(6-IODO-1,3-BENZODIOXOL-5-YL)THIO]-9-[3-(ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE		SUPVGFZUWFMATN-UHFFFAOYSA-N	8-[(6-IODO-1,3-BENZODIOXOL-5-YL)THIO]-9-[3-(ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE	512.36905	8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-{3-[(1-methylethyl)amino]propyl}-9H-purin-6-amine	CC(C)NCCCN1C2=C(C(=NC=N2)N)N=C1SC3=C(C=C4C(=C3)OCO4)I	InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)	C18H21IN6O2S		chebi:35683		lincs	LSM-5492;	;pdbechem	H71;	;formula	C18H21IN6O2S
chebi:32643				5-acetamido-6-formamido-3-methyluracil		226.18940	AFMU	CC(=O)Nc1c(NC=O)[nH]c(=O)n(C)c1=O	RDZNZFGKEVDNPK-UHFFFAOYSA-N	InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)	C8H10N4O4	N-(6-formamido-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide	5-Acetylamino-6-formylamino-3-methyluracil		chebi:38339		cas	85438-96-6;	;kegg	C16365;	;formula	C8H10N4O4
chebi:4887		chebi:131811		ethosuximide		etosuximida	2-methyl-2-ethylsuccinimide	InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)	141.16770	3-methyl-3-ethylpyrrolidine-2,5-dione	gamma-methyl-gamma-ethyl-succinimide	3-ethyl-3-methylsuccinimide	CCC1(C)CC(=O)NC1=O	alpha-ethyl-alpha-methylsuccinimide	ethosuximide	3-methyl-3-ethylsuccinimide	alpha-methyl-alpha-ethylsuccinimide	C7H11NO2	ethosuximidum	HAPOVYFOVVWLRS-UHFFFAOYSA-N	gamma-ethyl-gamma-methyl-succinimide	Aethosuximide	2-ethyl-2-methylsuccinimide	3-ethyl-3-methylpyrrolidine-2,5-dione	Ethosuximide	(+-)-2-ethyl-2-methylsuccinimide	3-ethyl-3-methyl-2,5-pyrrolidinedione		chebi:35356		wikipedia	Ethosuximide;	;lincs	LSM-5195;	;kegg	C07505	D00539;	;hmdb	HMDB14731;	;formula	141.16770	C7H11NO2;	;cas	77-67-8;	;drugbank	DB00593;	;reaxys	117054;	;pmid	1681105	9016327	8246220	17481896	3336019	21332949	17451232	2308142	12873507	2296016	8691481	21945797	19005061	17046248	1847429	1992141	3820228	2061925	8627613	17011080
chebi:111956				1-(4-chlorophenyl)-3-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33ClN4O4	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C	UTSKQZKBDSTIJA-QQMNAOGKSA-N	489.008	InChI=1S/C25H33ClN4O4/c1-16-13-29(3)17(2)15-34-22-11-10-20(12-21(22)24(31)30(4)14-23(16)33-5)28-25(32)27-19-8-6-18(26)7-9-19/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17-,23-/m0/s1		chebi:24995		lincs	LSM-23369;	;formula	C25H33ClN4O4
chebi:94960				2-chloro-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethyl-3-pyrrolyl]ethanone		C16H17Cl2NO	CC1=CC(=C(N1CCC2=CC=C(C=C2)Cl)C)C(=O)CCl	PBBZQGGDDNSZDP-UHFFFAOYSA-N	310.219	InChI=1S/C16H17Cl2NO/c1-11-9-15(16(20)10-17)12(2)19(11)8-7-13-3-5-14(18)6-4-13/h3-6,9H,7-8,10H2,1-2H3		chebi:76224		lincs	LSM-6179;	;formula	C16H17Cl2NO
chebi:78627				2-oxohept-4-ene-1,7-dioate		2-ketohepta-4-ene-1,7,dioate	170.12060	ICGKEQXHPZUYSF-OWOJBTEDSA-L	2-oxo-hept-4-ene-1,7-dioate	[O-]C(=O)C\\C=C\\CC(=O)C([O-])=O	C7H6O5	(3E)-6-oxohept-3-enedioate	KHED	InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,9,10)(H,11,12)/p-2/b2-1+		chebi:28965		formula	C7H6O5
chebi:132897				benazolin-ethyl		benazolin ethyl ester	ethyl 4-chloro-2-oxo-3(2H)-benzothiazoleacetate	WQRCEBAZAUAUQC-UHFFFAOYSA-N	271.721	InChI=1S/C11H10ClNO3S/c1-2-16-9(14)6-13-10-7(12)4-3-5-8(10)17-11(13)15/h3-5H,2,6H2,1H3	ethyl 4-chloro-2,3-dihydro-2-oxo-1,3-benzothiazol-3-ylacetate	ethyl (4-chloro-2-oxo-1,3-benzothiazol-3(2H)-yl)acetate	C11H10ClNO3S	C1=CC(=C2C(=C1)SC(N2CC(=O)OCC)=O)Cl		chebi:23990		cas	25059-80-7;	;pesticides	derivatives/benazolin-ethyl;	;pmid	20848105	22718745	3744655;	;formula	C11H10ClNO3S
chebi:86804				lignin cw compound-281		CCC(C1=CC(C=2C=C(C=C(C2O)OC)C(CC)O)=C(C(=C1)OC)O)O	JBKRBTPTMPHICG-UHFFFAOYSA-N	C20H26O6	InChI=1S/C20H26O6/c1-5-15(21)11-7-13(19(23)17(9-11)25-3)14-8-12(16(22)6-2)10-18(26-4)20(14)24/h7-10,15-16,21-24H,5-6H2,1-4H3	362.172938552				formula	C20H26O6
chebi:108828				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		375.463	C20H29N3O4	InChI=1S/C20H29N3O4/c1-12-10-23(13(2)11-24)20(26)15-5-4-6-16(22-19(25)14-7-8-14)18(15)27-17(12)9-21-3/h4-6,12-14,17,21,24H,7-11H2,1-3H3,(H,22,25)/t12-,13-,17-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@@H]1CNC)[C@H](C)CO	COTDYGDWXSSLGS-PBFPGSCMSA-N				lincs	LSM-20227;	;formula	C20H29N3O4
chebi:38256				pheophytin b		InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,56,59H,1,13-24,26H2,2-11H3/b34-25+,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,52-50-/t32-,33-,36+,40+,51-/m1/s1	Phaeophytin-b	C55H72N4O6	pheophytin b	Phaeophytin b	885.18354	[H]C(=O)c1c(CC)c2cc3[nH]c4c([C@@H](C(=O)OC)C(=O)c4c3C)c3nc(cc4[nH]c(cc1n2)c(C=C)c4C)[C@@H](C)[C@@H]3CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	methyl (3S,4S,21R)-14-ethyl-13-formyl-4,8,18-trimethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-9-vinylphorbine-21-carboxylate	ZQGOYEJYAYJFTL-LCEKIETQSA-N		chebi:8108		beilstein	77985	8032186;	;cas	3147-18-0;	;gmelin	635740;	;formula	C55H72N4O6
chebi:122735				N-[(5R,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	QXMKZAKCOIHKOR-ANSQWYIGSA-N	497.603	C28H36FN3O4	InChI=1S/C28H36FN3O4/c1-18-14-32(15-20-8-9-20)19(2)17-36-25-13-23(30-27(33)21-6-5-7-22(29)12-21)10-11-24(25)28(34)31(3)16-26(18)35-4/h5-7,10-13,18-20,26H,8-9,14-17H2,1-4H3,(H,30,33)/t18-,19+,26-/m0/s1		chebi:24995		lincs	LSM-34178;	;formula	C28H36FN3O4
chebi:80505				Radium-228		228.03106	Ra	[228Ra]				cas	15262-20-1;	;kegg	C16457;	;formula	Ra
chebi:51438				D-isoascorbic acid		D-erythro-hex-2-enonic acid gamma-lactone	Isoascorbic acid	Isovitamin C	(5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one	176.12412	Erythorbic acid	D-erythro-hex-2-enono-1,4-lactone	[H][C@@]1(OC(=O)C(O)=C1O)[C@H](O)CO	InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m1/s1	Araboascorbic acid	D-Araboascorbic acid	C6H8O6	D-Erythorbic acid	CIWBSHSKHKDKBQ-DUZGATOHSA-N		chebi:22652		cas	89-65-6;	;beilstein	84271;	;formula	C6H8O6
chebi:91935				LSM-1875		C29H23N3O3	461.512	COC1=CC=CC(=C1OC)C2C3=C(C=CC4=CC=CC=C43)OC5=C2C(=N)N(C=N5)C6=CC=CC=C6	SRCMKVWULBOOMX-UHFFFAOYSA-N	InChI=1S/C29H23N3O3/c1-33-23-14-8-13-21(27(23)34-2)25-24-20-12-7-6-9-18(20)15-16-22(24)35-29-26(25)28(30)32(17-31-29)19-10-4-3-5-11-19/h3-17,25,30H,1-2H3				lincs	LSM-1875;	;formula	C29H23N3O3
chebi:117513				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		C24H35N3O6	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCCN4CCCCC4	InChI=1S/C24H35N3O6/c1-31-15-23(30)26-16-5-6-20-18(11-16)19-12-17(32-21(14-28)24(19)33-20)13-22(29)25-7-10-27-8-3-2-4-9-27/h5-6,11,17,19,21,24,28H,2-4,7-10,12-15H2,1H3,(H,25,29)(H,26,30)/t17-,19-,21+,24+/m1/s1	NDUFHUOGHUIKBH-GOSIJUEPSA-N	461.552				lincs	LSM-28962;	;formula	C24H35N3O6
chebi:95436				(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		WIYHORLWMFSPCL-CBKFLQRHSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	InChI=1S/C32H47N3O6/c1-22-17-35(23(2)20-36)32(37)27-16-26(33(4)5)11-13-28(27)41-24(3)9-7-8-14-38-31(22)19-34(6)18-25-10-12-29-30(15-25)40-21-39-29/h10-13,15-16,22-24,31,36H,7-9,14,17-21H2,1-6H3/t22-,23-,24+,31-/m0/s1	569.733	C32H47N3O6		chebi:24995		lincs	LSM-6815;	;formula	C32H47N3O6
chebi:7454				nalbuphine		C21H27NO4	357.44342	17-cyclobutylmethyl-4,5alpha-epoxymorphinan-3,6alpha,14-triol	N-cyclobutylmethyl-4,5alpha-epoxy-3,6alpha,14-morphinantriol	NETZHAKZCGBWSS-CEDHKZHLSA-N	nalbuphinum	Nalbuphine	nalbuphine	O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CCC1)c45	nalbufina	InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1				wikipedia	Nalbuphine;	;beilstein	4566620;	;lincs	LSM-3477;	;kegg	D08246	C07251;	;formula	C21H27NO4;	;drugbank	DB00844;	;cas	20594-83-6;	;patent	US3393197	GB1119270
chebi:87574				(Z)-beta-ocimene		cis-3,7-dimethyl-1,3,6-octatriene	InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8-	beta-cis-ocimene	136.23400	CC(C)=CC\\C=C(\\C)C=C	(3Z)-3,7-dimethylocta-1,3,6-triene	IHPKGUQCSIINRJ-NTMALXAHSA-N	C10H16		chebi:10436		cas	3338-55-4;	;reaxys	1839944;	;formula	C10H16;	;pmid	25653784
chebi:70622				lippiolide		InChI=1S/C30H46O4/c1-18(2)24-23-19-8-9-21-28(7,27(19,6)13-12-26(23,5)16-22(31)34-24)11-10-20-25(3,4)30(32)15-14-29(20,21)17-33-30/h19-21,23-24,32H,1,8-17H2,2-7H3/t19-,20+,21+,23+,24+,26+,27-,28-,29-,30-/m1/s1	C30H46O4	XVOHBMBYVJHVEX-PVXVMCPWSA-N	3beta,25-epoxy-3alpha-hydroxy-19,21-seco-lup-20(29)-en-21,19-lactone	[H][C@]12CC[C@@]3([H])[C@@](C)(CC[C@@]4([H])C(C)(C)[C@@]5(O)CC[C@]34CO5)[C@]1(C)CC[C@@]1(C)CC(=O)O[C@@H](C(C)=C)[C@]21[H]	470.68380				pmid	20942442;	;formula	C30H46O4
chebi:87384				4,5-dimethyl-2-pentadecyl-1,3-dioxolane		C20H40O2	CCCCCCCCCCCCCCCC1OC(C)C(C)O1	4,5-dimethyl-2-pentadecyl-1,3-dioxolane	HVZOKBODEROMSL-UHFFFAOYSA-N	InChI=1S/C20H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18(2)19(3)22-20/h18-20H,4-17H2,1-3H3	312.53040				formula	C20H40O2
chebi:112055				1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC)C	C24H40N4O4	448.600	InChI=1S/C24H40N4O4/c1-7-11-25-24(30)26-19-9-10-21-20(13-19)23(29)27(5)15-22(31-6)17(3)14-28(12-8-2)18(4)16-32-21/h9-10,13,17-18,22H,7-8,11-12,14-16H2,1-6H3,(H2,25,26,30)/t17-,18-,22+/m1/s1	RPQYAYCERJLDHX-HMFYCAOWSA-N		chebi:24995		lincs	LSM-23468;	;formula	C24H40N4O4
chebi:17536		chebi:22352	chebi:13760		allantoate		InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1	175.12294	allantoate	NUCLJNSWZCHRKL-UHFFFAOYSA-M	diureidoacetate	NC(=O)NC(NC(N)=O)C([O-])=O	bis[(aminocarbonyl)amino]acetate	bis(carbamoylamino)acetate	C4H7N4O4		chebi:35757		kegg	C00499;	;metacyc	ALLANTOATE;	;formula	C4H7N4O4
chebi:73031		chebi:133074		O-methylmalonylcarnitine		methylmalonylcarnitine	InChI=1S/C11H19NO6/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16)	XROYFEWIXXCPAW-UHFFFAOYSA-N	2-methylmalonylcarnitine	3-[(2-carboxypropanoyl)oxy]-4-(trimethylazaniumyl)butanoate	C11H19NO6	261.272	2-methylmalonyl carnitine	C(C(CC([O-])=O)OC(C(C(=O)O)C)=O)[N+](C)(C)C	3-[(2-carboxypropanoyl)oxy]-4-(trimethylammonio)butanoate	2-methylmalonyl-D-carnitine		chebi:33308	chebi:17387		pmid	23315938;	;formula	261.272	C11H19NO6
chebi:132098				methoxyacetic acid		2-Methoxyacetic acid	InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)	RMIODHQZRUFFFF-UHFFFAOYSA-N	Methoxyethanoic acid	C3H6O3	CH3OCH2COOH	90.078	C(=O)(O)COC	methoxyacetic acid		chebi:25698	chebi:25384		hmdb	HMDB41929;	;formula	C3H6O3;	;cas	625-45-6;	;metacyc	CPD-12993;	;reaxys	635800;	;pmid	23290149	26001161	24798094	23290947	26006246	26802500	25606576
chebi:114091				1-[[(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		523.625	HTMGNWWTKIFEMM-OHUGHZGNSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO	C28H37N5O5	InChI=1S/C28H37N5O5/c1-19-16-33(20(2)18-34)27(35)24-14-21(8-7-13-31(3)4)15-29-26(24)38-25(19)17-32(5)28(36)30-22-9-11-23(37-6)12-10-22/h9-12,14-15,19-20,25,34H,13,16-18H2,1-6H3,(H,30,36)/t19-,20+,25-/m1/s1				lincs	LSM-25523;	;formula	C28H37N5O5
chebi:133790				linolenate		linolenates		chebi:76567	chebi:59203	chebi:57560		
chebi:102477				LSM-13827		InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-7-5-6-16(12-24)21(18)30-11-10-17-8-9-19(29-4)20(31-17)14-26(3)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17+,19+,20-/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C	C23H31N3O5	429.510	WNHZFTQVONQUSH-DJABAAGCSA-N		chebi:24995		lincs	LSM-13827;	;formula	C23H31N3O5
chebi:62475				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp		(Gal)3 (Glc)1 (GlcNAc)2 (LFuc)1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	C46H78N2O35	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose	1219.10390	Fucalpha1->2Galbeta1->4GlcNAcbeta1->3Galbeta1->4GlcNAcbeta1->3Galbeta1->4Glc	VWKLGSUAIMWHGK-RTLMMFOJSA-N	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc	InChI=1S/C46H78N2O35/c1-10-21(57)27(63)31(67)43(71-10)83-39-28(64)22(58)13(4-49)75-46(39)80-35-18(9-54)77-42(20(26(35)62)48-12(3)56)81-37-23(59)14(5-50)73-44(32(37)68)78-34-17(8-53)76-41(19(25(34)61)47-11(2)55)82-38-24(60)15(6-51)74-45(33(38)69)79-36-16(7-52)72-40(70)30(66)29(36)65/h10,13-46,49-54,57-70H,4-9H2,1-3H3,(H,47,55)(H,48,56)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-,25+,26+,27+,28-,29+,30+,31-,32+,33+,34+,35+,36+,37-,38-,39+,40?,41-,42-,43-,44-,45-,46-/m0/s1				kegg	G12225;	;pmid	3944091;	;formula	C46H78N2O35
chebi:110222				2-[(1R,3R,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		InChI=1S/C27H32ClN3O5/c28-17-7-5-16(6-8-17)14-29-25(33)13-20-12-22-21-11-19(31-27(34)30-18-3-1-2-4-18)9-10-23(21)36-26(22)24(15-32)35-20/h5-11,18,20,22,24,26,32H,1-4,12-15H2,(H,29,33)(H2,30,31,34)/t20-,22+,24-,26-/m1/s1	APWJOJJCKFYHHM-FWSIMYTDSA-N	C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	C27H32ClN3O5	514.014				lincs	LSM-21671;	;formula	C27H32ClN3O5
chebi:15366		chebi:2387	chebi:40486	chebi:22169		acetic acid		CC(O)=O	QTBSBXVTEAMEQO-UHFFFAOYSA-N	HOAc	MeCO2H	Essigsaeure	Acetic acid	AcOH	60.05200	ACETIC ACID	acetic acid	CH3CO2H	E 260	Ethanoic acid	E-260	InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)	ethoic acid	Methanecarboxylic acid	E260	INS No. 260	CH3-COOH	acide acetique	MeCOOH	Ethylic acid	C2H4O2		chebi:25384		wikipedia	Acetic_acid;	;pdbechem	ACY	ACT;	;kegg	C00033	D00010;	;formula	C2H4O2;	;lipid_maps_instance	LMFA01010002;	;cas	64-19-7;	;metacyc	ACET;	;knapsack	C00001176;	;pmid	19416101	16630552	22173419	12005138	19469536	22153255	16774200	15107950	17190852;	;beilstein	506007;	;hmdb	HMDB00042;	;gmelin	1380;	;reaxys	506007
chebi:69503				19,28-didehydroxyrubiarbonol A		FQHMGDGIXBLTOA-KELKJMMRSA-N	InChI=1S/C30H50O2/c1-18(2)19-9-10-22-28(19,6)15-16-30(8)25-20(11-14-29(22,30)7)27(5)13-12-24(32)26(3,4)23(27)17-21(25)31/h11,18-19,21-25,31-32H,9-10,12-17H2,1-8H3/t19-,21-,22-,23-,24-,25-,27+,28-,29+,30-/m0/s1	CC(C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C	C30H50O2	3beta,7beta-dihydroxyarbor-9(11)-ene	442.71680	(3S,3aS,5aS,5bS,6S,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-6,9-diol				reaxys	22020812;	;formula	C30H50O2;	;pmid	21973054
chebi:47214				(23S)-23,25-dihydroxycalciol		(23S)-23,25-dihydroxycalciol	C27H44O3	InChI=1S/C27H44O3/c1-18-8-11-22(28)16-21(18)10-9-20-7-6-14-27(5)24(12-13-25(20)27)19(2)15-23(29)17-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22+,23+,24-,25+,27-/m1/s1	[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)C[C@H](O)CC(C)(C)O	416.63646	23S,25-dihydroxycholecalciferol	JVBPQHSRTHJMLM-WTHMTOCBSA-N	23S,25(OH)2D3	23S,25-dihydroxyvitamin D3	(3S,5Z,7E,23S)-9,10-secocholesta-5,7,10-triene-3,23,25-triol	(23S)-23,25-dihydroxyvitamin D3	(23S)-23,25-dihydroxycholecalciferol				beilstein	6772199;	;formula	C27H44O3;	;lipid_maps_instance	LMST03020272
chebi:81846				amisulbrom		466.30600	C13H13BrFN5O4S2	InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3	3-[(3-bromo-6-fluoro-2-methyl-1H-indol-1-yl)sulfonyl]-N,N-dimethyl-1H-1,2,4-triazole-1-sulfonamide	BREATYVWRHIPIY-UHFFFAOYSA-N	CN(C)S(=O)(=O)n1cnc(n1)S(=O)(=O)n1c(C)c(Br)c2ccc(F)cc12		chebi:87027	chebi:35358		pesticides	amisulbrom;	;kegg	C18581;	;formula	C13H13BrFN5O4S2;	;cas	348635-87-0;	;patent	WO2012011287	US2012071531	WO2011108758;	;reaxys	11328670
chebi:75288				(R)-dichlorprop(1-)		InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/p-1/t5-/m1/s1	C9H7Cl2O3	MZHCENGPTKEIGP-RXMQYKEDSA-M	(R)-(2,4-dichlorophenoxy)propanoate	(R)-(2,4-dichlorophenoxy)propionate	234.05600	(2R)-2-(2,4-dichlorophenoxy)propanoate	C[C@@H](Oc1ccc(Cl)cc1Cl)C([O-])=O		chebi:35757		formula	C9H7Cl2O3
chebi:26911				oxolane		tetramethylene oxide	tetrahydrofuran	furanidine	butane alpha,delta-oxide	C4H8O	InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2	C1CCOC1	1,4-epoxybutane	THF	WYURNTSHIVDZCO-UHFFFAOYSA-N	butylene oxide	oxolane	72.10570		chebi:37407		wikipedia	THF;	;cas	109-99-9;	;hmdb	HMDB00246;	;gmelin	1767;	;formula	C4H8O;	;um-bbd_compid	c0019;	;beilstein	102391;	;pmid	2675957	1811956	21842397	1911404	12571688	19716170	21316415;	;reaxys	102391
chebi:103381				N-[(3S,9S,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C36H45N3O6	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4	615.760	InChI=1S/C36H45N3O6/c1-25-22-39(26(2)24-40)36(43)31-21-30(37-34(41)28-14-7-5-8-15-28)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-38(4)35(42)29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,40H,11-13,20,22-24H2,1-4H3,(H,37,41)/t25-,26-,27+,33-/m1/s1	ZQNJSJYLLBSSCW-JIXXDEQJSA-N		chebi:24995		lincs	LSM-14725;	;formula	C36H45N3O6
chebi:108014				N-(2-furanylmethyl)-2-[4-(propylsulfamoyl)phenoxy]acetamide		C16H20N2O5S	CCCNS(=O)(=O)C1=CC=C(C=C1)OCC(=O)NCC2=CC=CO2	InChI=1S/C16H20N2O5S/c1-2-9-18-24(20,21)15-7-5-13(6-8-15)23-12-16(19)17-11-14-4-3-10-22-14/h3-8,10,18H,2,9,11-12H2,1H3,(H,17,19)	JJDNATVGNBDGNF-UHFFFAOYSA-N	352.407		chebi:35358		lincs	LSM-19391;	;formula	C16H20N2O5S
chebi:98918				(2S,3R,4S)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]-2-azetidinecarbonitrile		BGJLKNVJWQWPQD-JFIYKMOQSA-N	C18H18N2O2	COC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3[C@H](N[C@@H]3C#N)CO	294.348	InChI=1S/C18H18N2O2/c1-22-17-5-3-2-4-14(17)12-6-8-13(9-7-12)18-15(10-19)20-16(18)11-21/h2-9,15-16,18,20-21H,11H2,1H3/t15-,16-,18-/m1/s1				lincs	LSM-10297;	;formula	C18H18N2O2
chebi:37383				chlorodifluoroamine		chlorodifluoroamine	ClF2N	chloro(difluoro)amine	87.45625	InChI=1S/ClF2N/c1-4(2)3	ZIOUHCMXEAFYSA-UHFFFAOYSA-N	NCl2F	chlorodifluoroazane	FN(F)Cl	chlorodifluoramine	difluorochloroamine	chlorodifluoroammonia	chloridodifluoridonitrogen	nitrogen chloride difluoride				cas	13637-87-1;	;gmelin	259733;	;formula	ClF2N
chebi:125536				10-undecenal		C(CCCCCC=C)CCC=O	InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,11H,1,3-10H2	168.276	C11H20O	OFHHDSQXFXLTKC-UHFFFAOYSA-N		chebi:133150		lincs	LSM-37049;	;formula	C11H20O
chebi:123007				N-[(1S,3S,4aS,9aR)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		LGHYMYOTKHNHQJ-RAKJYXHLSA-N	InChI=1S/C24H27N3O5/c28-13-21-23-19(9-17(31-21)10-22(29)26-11-14-3-4-14)18-8-16(5-6-20(18)32-23)27-24(30)15-2-1-7-25-12-15/h1-2,5-8,12,14,17,19,21,23,28H,3-4,9-11,13H2,(H,26,29)(H,27,30)/t17-,19-,21-,23+/m0/s1	437.489	C24H27N3O5	C1CC1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5				lincs	LSM-34450;	;formula	C24H27N3O5
chebi:36430				perimidine		perimidine	C11H8N2				formula	C11H8N2
chebi:72649				cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-)		cyanidin 3-O-[6-O-(4-O-beta-D-glucopyranosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylopyranosyl)-beta-D-glucopyranosyl]-5-O-(6-O-malonyl-beta-D-glucopyranoside)(1-)	cyanidin 3-O-[2''-O-(6'''-O-(sinapoyl)xylosyl) 6''-O-(p-O-(glucosyl)-p-coumaroyl) glucoside]-5-O-(6''''-O-malonyl)glucoside	cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)	5-{[6-O-(carboxylatoacetyl)-beta-D-glucopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-7-oxidochromenium-3-yl 6-O-{(2E)-3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoyl}-2-O-{2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-beta-D-xylopyranosyl}-beta-D-glucopyranoside	C61H65O34	1342.14840	InChI=1S/C61H66O34/c1-82-35-13-25(14-36(83-2)46(35)73)6-12-43(70)94-56-45(72)32(66)21-86-60(56)95-57-52(79)49(76)40(22-84-42(69)11-5-24-3-8-28(9-4-24)87-58-53(80)50(77)47(74)38(20-62)91-58)93-61(57)90-37-18-29-33(88-55(37)26-7-10-30(64)31(65)15-26)16-27(63)17-34(29)89-59-54(81)51(78)48(75)39(92-59)23-85-44(71)19-41(67)68/h3-18,32,38-40,45,47-54,56-62,66,72,74-81H,19-23H2,1-2H3,(H4-,63,64,65,67,68,70,73)/p-1/b11-5+/t32-,38-,39-,40-,45+,47-,48-,49-,50+,51+,52+,53-,54-,56-,57-,58-,59-,60+,61-/m1/s1	QRNIDVBVORPNBX-YYZQHOFDSA-M	Arabidopsis anthocyanin A11(1-)	COc1cc(\\C=C\\C(=O)O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\\C=C\\c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)O[C@H]2Oc2cc3c(O[C@@H]4O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)cc(OC)c1O	cyanidin 3-O-[2-O-(2-O-(sinapoyl)-beta-D-xylopyranosyl)-6-O-(4-O-(beta-D-glucopyranosyl)-p-coumaroyl)-beta-D-glucopyranoside]-5-O-[6-O-(malonyl)-beta-D-glucopyranoside]		chebi:63551		pmid	15807784	11830144	17600138;	;formula	C61H65O34
chebi:102065				2-[(2R,4aR,12aS)-8-[[(cyclopentylamino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclopropylmethyl)acetamide		484.589	C26H36N4O5	OPKRVFTXMKZUJR-KJXAQDMKSA-N	InChI=1S/C26H36N4O5/c1-30-21-10-9-19(13-24(31)27-14-16-6-7-16)35-23(21)15-34-22-11-8-18(12-20(22)25(30)32)29-26(33)28-17-4-2-3-5-17/h8,11-12,16-17,19,21,23H,2-7,9-10,13-15H2,1H3,(H,27,31)(H2,28,29,33)/t19-,21-,23-/m1/s1	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4CCCC4)CC(=O)NCC5CC5		chebi:35618		lincs	LSM-13425;	;formula	C26H36N4O5
chebi:130829				(6R,7S,8S)-8-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-7-[4-(3-phenylprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C28H30N2O4	OTPKLDQQMJMGEP-WEWMWRJBSA-N	458.550	C1COCCC1C(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5=CC=CC=C5	InChI=1S/C28H30N2O4/c31-19-25-27(22-11-9-21(10-12-22)8-4-7-20-5-2-1-3-6-20)24-17-29(18-26(32)30(24)25)28(33)23-13-15-34-16-14-23/h1-3,5-6,9-12,23-25,27,31H,7,13-19H2/t24-,25+,27-/m0/s1				lincs	LSM-42378;	;formula	C28H30N2O4
chebi:109488				N-(2-methoxyethyl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide		CC1CCC2=NN(C=C2C1)CC(=O)NCCOC	251.325	JTTYACLKNABFSJ-UHFFFAOYSA-N	InChI=1S/C13H21N3O2/c1-10-3-4-12-11(7-10)8-16(15-12)9-13(17)14-5-6-18-2/h8,10H,3-7,9H2,1-2H3,(H,14,17)	C13H21N3O2				lincs	LSM-20886;	;formula	C13H21N3O2
chebi:60445				Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0)		JNTPDJPEDWWEHF-KWMAHWNISA-N	(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-beta-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate	inositol phosphomannosylinositol phosphoceramide C (18:0/24:0)	M(IP)2C-3 (C24)	1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-beta-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl hydrogen phosphate]	CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC	1330.50960	inositol phosphomannosylinositol phosphoceramide C (C24)	M(IP)2C-C (C24)	InChI=1S/C60H117NO26P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(63)59(77)61-39(43(64)40(62)35-33-31-29-27-25-16-14-12-10-8-6-4-2)37-82-88(78,79)87-58-54(75)50(71)49(70)53(74)57(58)85-60-55(76)45(66)44(65)42(84-60)38-83-89(80,81)86-56-51(72)47(68)46(67)48(69)52(56)73/h39-58,60,62-76H,3-38H2,1-2H3,(H,61,77)(H,78,79)(H,80,81)/t39-,40?,41?,42+,43-,44+,45-,46-,47-,48+,49+,50+,51+,52+,53-,54+,55-,56-,57+,58+,60-/m0/s1	C60H117NO26P2		chebi:65006		pmid	12923229	18296751;	;formula	C60H117NO26P2
chebi:96229				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester		509.598	C27H35N5O5	SUQKGVARFDJMIR-RLSLOFABSA-N	InChI=1S/C27H35N5O5/c1-19-14-32(20(2)17-33)26(34)12-7-13-31-15-22(28-29-31)18-36-25(19)16-30(3)27(35)37-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,15,19-20,25,33H,7,12-14,16-18H2,1-3H3/t19-,20-,25-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-7608;	;formula	C27H35N5O5
chebi:89104				SM C16:1		ZKIVREDSEABFBU-NDBDZNEVSA-O	InChI=1S/C40H79N2O6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-39(43)38(37-48-49(45,46)47-36-35-42(3,4)5)41-40(44)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h17-20,38-39,43H,6-16,21-37H2,1-5H3,(H-,41,44,45,46)/p+1/b19-17+,20-18+/t38-,39+/m0/s1	O(P(O)(=O)OCC[N+](C)(C)C)C[C@@H]([C@@H](CCCCCCC\\C=C\\CCCCCCC)O)NC(CCCCCCC\\C=C\\CCCCCC)=O	C40H80N2O6P	{[(2S,3R,11E)-2-[(9E)-hexadec-9-enamido]-3-hydroxynonadec-11-en-1-yl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid	716.048		chebi:64583		hmdb	HMDB29216;	;pmid	24023812;	;formula	C40H80N2O6P
chebi:101959				2-[(2R,3S,6R)-3-[[(2-fluorophenyl)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid		309.290	C1=CC=C(C(=C1)C(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)O)F	InChI=1S/C15H16FNO5/c16-11-4-2-1-3-10(11)15(21)17-12-6-5-9(7-14(19)20)22-13(12)8-18/h1-6,9,12-13,18H,7-8H2,(H,17,21)(H,19,20)/t9-,12-,13-/m0/s1	QPJNNDOFKLWHFX-XDTLVQLUSA-N	C15H16FNO5				lincs	LSM-13320;	;formula	C15H16FNO5
chebi:64500				1-(7Z-hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine		[H][C@@](COC(=O)CCCCC\\C=C/CCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	PC(16:1(7Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	PC(38:7)	GPCho(38:7)	PC(16:1/22:6)	C46H78NO8P	804.08720	(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(7Z)-hexadec-7-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26-29,33,35,44H,6-7,9,11-13,15,17-19,22,25,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,28-26-,29-27-,35-33-/t44-/m1/s1	LBKAWBGKYHQLFF-MHQMSHEBSA-N		chebi:64498		formula	C46H78NO8P;	;lipid_maps_instance	LMGP01011306
chebi:130318				LSM-41867		InChI=1S/C24H33N3O3/c1-4-6-17-9-11-18(12-10-17)22-20(14-28)27(21(29)13-25(2)3)24(22)15-26(16-24)23(30)19-7-5-8-19/h4,6,9-12,19-20,22,28H,5,7-8,13-16H2,1-3H3/t20-,22+/m0/s1	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)C4CCC4)C(=O)CN(C)C)CO	411.538	C24H33N3O3	YKXQHXUAVKYQBJ-RBBKRZOGSA-N				lincs	LSM-41867;	;formula	C24H33N3O3
chebi:89399				PC(20:1(11Z)/14:0)		C42H82NO8P	GPCho(34:1)	1-Eicosenoyl-2-myristoyl-sn-glycero-3-phosphocholine	PC aa C34:1	PC(20:1w9/14:0)	PC(34:1)	Phosphatidylcholine(34:1)	GPCho(20:1/14:0)	Lecithin	PC(20:1n9/14:0)	PC(20:1/14:0)	(2-{[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(20:1w9/14:0)	GPCho(20:1w9/14:0)	760.078	WSBNPWBHAOQZJF-OIJJMQLXSA-N	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h19-20,40H,6-18,21-39H2,1-5H3/b20-19-/t40-/m1/s1	GPCho(20:1n9/14:0)	Phosphatidylcholine(20:1n9/14:0)	Phosphatidylcholine(20:1/14:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08295;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H82NO8P;	;pmid	24023812
chebi:93646				N-(1-benzothiophen-7-ylmethyl)-2-thiophenecarboxamide		C1=CC2=C(C(=C1)CNC(=O)C3=CC=CS3)SC=C2	273.376	InChI=1S/C14H11NOS2/c16-14(12-5-2-7-17-12)15-9-11-4-1-3-10-6-8-18-13(10)11/h1-8H,9H2,(H,15,16)	CFBONDGWZILACS-UHFFFAOYSA-N	C14H11NOS2				lincs	LSM-4116;	;formula	C14H11NOS2
chebi:39423				perfluorophenanthrene		C14F24	InChI=1S/C14F24/c15-1-2(16)4(18,10(29,30)14(37,38)12(33,34)6(2,21)22)8(25,26)7(23,24)3(1,17)9(27,28)13(35,36)11(31,32)5(1,19)20	624.11148	tetracosafluorotetradecahydrophenanthrene	FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C21F	QKENRHXGDUPTEM-UHFFFAOYSA-N	Phenanthrene,tetracosafluorotetradecahydro-				cas	306-91-2;	;beilstein	2514226;	;formula	C14F24
chebi:114568				N-(1,3-benzodioxol-5-ylmethyl)-4-benzofuro[3,2-d]pyrimidinamine		InChI=1S/C18H13N3O3/c1-2-4-13-12(3-1)16-17(24-13)18(21-9-20-16)19-8-11-5-6-14-15(7-11)23-10-22-14/h1-7,9H,8,10H2,(H,19,20,21)	C18H13N3O3	319.315	ACBAKVVEGJKNPL-UHFFFAOYSA-N	C1OC2=C(O1)C=C(C=C2)CNC3=NC=NC4=C3OC5=CC=CC=C54				lincs	LSM-26029;	;formula	C18H13N3O3
chebi:65144				beta-D-GlcA-(1->4)-alpha-D-GlcNAc6S-(1->4)-D-GlcA		653.51900	C20H31NO21S	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](COS(O)(=O)=O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C(O)=O	GPVUMDXYYUIUAP-DICUPYAKSA-N	(GlcA)2 (GlcNAc)1 (S)1	beta-D-glucopyranuronosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl-(1->4)-D-glucopyranuronic acid	beta-D-glucuronosyl-(1->4)-6-O-sulfo-N-acetyl-alpha-D-glucosaminyl-(1->4)-D-glucuronic acid	InChI=1S/C20H31NO21S/c1-3(22)21-5-6(23)12(40-20-11(28)7(24)8(25)14(42-20)16(29)30)4(2-37-43(34,35)36)38-19(5)41-13-9(26)10(27)18(33)39-15(13)17(31)32/h4-15,18-20,23-28,33H,2H2,1H3,(H,21,22)(H,29,30)(H,31,32)(H,34,35,36)/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13+,14+,15+,18?,19-,20-/m1/s1	beta-D-GlcpA-(1->4)-alpha-D-GlcpNAc6S-(1->4)-D-GlcpA		chebi:63436	chebi:37909		kegg	G13040;	;formula	C20H31NO21S
chebi:126209				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide		InChI=1S/C35H48N4O4/c1-24-19-39(25(2)23-40)35(42)18-27-16-29(36-34(41)17-28-21-38(4)31-13-9-8-12-30(28)31)14-15-32(27)43-33(24)22-37(3)20-26-10-6-5-7-11-26/h8-9,12-16,21,24-26,33,40H,5-7,10-11,17-20,22-23H2,1-4H3,(H,36,41)/t24-,25+,33+/m1/s1	588.781	FGYBIZORLGBRKO-SQJKUQPUSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)CC5CCCCC5)[C@@H](C)CO	C35H48N4O4				lincs	LSM-37776;	;formula	C35H48N4O4
chebi:108713				N-(2-aminophenyl)-4-[[[(2R,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@H](C)CO	559.700	C32H41N5O4	InChI=1S/C32H41N5O4/c1-21-17-37(22(2)20-38)32(40)25-9-8-12-28(35(3)4)30(25)41-29(21)19-36(5)18-23-13-15-24(16-14-23)31(39)34-27-11-7-6-10-26(27)33/h6-16,21-22,29,38H,17-20,33H2,1-5H3,(H,34,39)/t21-,22-,29+/m1/s1	SREUWAAPQJIJAQ-QLVXXPONSA-N		chebi:22702		lincs	LSM-20112;	;formula	C32H41N5O4
chebi:89721				(1E)-1-(methylthio)prop-1-ene		C/C(=C(/SC)\\[H])/[H]	YJOGCMRDEUBRJD-ONEGZZNKSA-N	1-Propene, 1-(methylthio)-, (E)-	(E)-1-methylsulfanylprop-1-ene	88.173	InChI=1S/C4H8S/c1-3-4-5-2/h3-4H,1-2H3/b4-3+	C4H8S	(1E)-1-(methylsulfanyl)prop-1-ene		chebi:16385		hmdb	HMDB59843;	;pmid	23454028	24421258;	;formula	C4H8S
chebi:70642				S-(-)-7,8-Didehydro-10-O-demethylxylopinine		C20H22NO4	(-)-(13aS)-2,3,11-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol	340.39300	[H][C@@]12Cc3cc(OC)c(O)cc3C=[N+]1CCc1cc(OC)c(OC)cc21	InChI=1S/C20H21NO4/c1-23-18-9-13-6-16-15-10-20(25-3)19(24-2)8-12(15)4-5-21(16)11-14(13)7-17(18)22/h7-11,16H,4-6H2,1-3H3/p+1/t16-/m0/s1	CQJQKNXOVRQJAK-INIZCTEOSA-O				formula	C20H22NO4
chebi:61779				alpha,alpha-trehalose dicarboxylic acid bis-N,N-dioctadecylamide		CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)[C@H]1O[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O	(2S,3S,4S,5R,6R,2'S,3'S,4'S,5'R,6'R)-6,6'-oxybis(3,4,5-trihydroxy-N,N-dioctadecyltetrahydro-2H-pyran-2-carboxamide)	InChI=1S/C84H164N2O11/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-85(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)81(93)79-75(89)73(87)77(91)83(95-79)97-84-78(92)74(88)76(90)80(96-84)82(94)86(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h73-80,83-84,87-92H,5-72H2,1-4H3/t73-,74-,75-,76-,77+,78+,79-,80-,83+,84+/m0/s1	C84H164N2O11	1378.20780	IAXKYZJFTUDGQM-WUIFUTIASA-N		chebi:35779		pmid	498382;	;formula	C84H164N2O11
chebi:77522				(9Z,12Z)-hexadecadienoic acid		252.39230	Palmitolinoleic acid	C16:2n-4,7	C16H28O2	(9Z,12Z)-hexadeca-9,12-dienoic acid	InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-5,7-8H,2-3,6,9-15H2,1H3,(H,17,18)/b5-4-,8-7-	9Z,12Z-hexadecadienoic acid	RVEKLXYYCHAMDF-UTOQUPLUSA-N	CCC\\C=C/C\\C=C/CCCCCCCC(O)=O		chebi:77524		agr	IND500721121;	;cas	5070-03-1;	;pmid	23775588;	;formula	C16H28O2;	;lipid_maps_instance	LMFA01030275
chebi:69861				ajugaciliatin B		(12S,2'''S)-1beta,6alpha,19-triacetoxy-18-chloro-4alpha-hydroxy-12-(2-methylbutanoyloxy)-neo-clerod-13-en-15,16-olide	(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4,8-bis(acetyloxy)-4a-[(acetyloxy)methyl]-5-(chloromethyl)-5-hydroxy-1,2-dimethyldecahydronaphthalen-1-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2S)-2-methylbutanoate	CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]2(O)CCl)OC(C)=O)C1=CC(=O)OC1	C31H45ClO11	InChI=1S/C31H45ClO11/c1-8-17(2)28(37)43-24(22-12-26(36)39-14-22)13-29(7)18(3)11-25(42-21(6)35)31(16-40-19(4)33)27(29)23(41-20(5)34)9-10-30(31,38)15-32/h12,17-18,23-25,27,38H,8-11,13-16H2,1-7H3/t17-,18+,23+,24-,25-,27+,29-,30-,31+/m0/s1	LMCZPZLFURXAIA-JKZOSZDYSA-N	629.13500		chebi:50523	chebi:49193	chebi:47622	chebi:26878		pmid	21682262;	;formula	C31H45ClO11;	;reaxys	21728544
chebi:116462				N-[[2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-octahydro-1H-4,7-epoxyisoindol-4-yl]methyl]-4-phenyl-1-piperazinecarbothioamide		InChI=1S/C27H28N4O3S/c1-18-7-9-20(10-8-18)31-24(32)22-21-11-12-27(34-21,23(22)25(31)33)17-28-26(35)30-15-13-29(14-16-30)19-5-3-2-4-6-19/h2-12,21-23H,13-17H2,1H3,(H,28,35)	CC1=CC=C(C=C1)N2C(=O)C3C4C=CC(C3C2=O)(O4)CNC(=S)N5CCN(CC5)C6=CC=CC=C6	488.603	C27H28N4O3S	ZJKFYWVWCGMLAO-UHFFFAOYSA-N				lincs	LSM-27916;	;formula	C27H28N4O3S
chebi:114736				N-[4-(4-morpholinyl)phenyl]-2-naphthalenesulfonamide		C20H20N2O3S	C1COCCN1C2=CC=C(C=C2)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3	HTDGPERBSREBHY-UHFFFAOYSA-N	InChI=1S/C20H20N2O3S/c23-26(24,20-10-5-16-3-1-2-4-17(16)15-20)21-18-6-8-19(9-7-18)22-11-13-25-14-12-22/h1-10,15,21H,11-14H2	368.451				lincs	LSM-26198;	;formula	C20H20N2O3S
chebi:66875				alpha-D-GalpN-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp		C18H33NO14	InChI=1S/C18H33NO14/c1-4-8(22)12(26)13(27)18(29-4)33-15-14(10(24)6(3-21)30-16(15)28)32-17-7(19)11(25)9(23)5(2-20)31-17/h4-18,20-28H,2-3,19H2,1H3/t4-,5+,6+,7+,8+,9-,10-,11+,12+,13-,14-,15+,16?,17+,18-/m0/s1	LBOYOVHGRDGNJV-ILUDPQIGSA-N	alpha-L-Fucp-(1->2)-[alpha-D-GalpN-(1->3)]-D-Galp	2-amino-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-D-galactopyranose	alpha-L-fucosyl-(1->2)-[alpha-D-galactosaminyl-(1->3)]-D-galactose	487.45290	alpha-L-Fuc-(1->2)-[alpha-D-GalN-(1->3)]-D-Gal	2-amino-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-D-galactopyranose	alpha-D-GalN-(1->3)-[alpha-L-Fuc-(1->2)]-D-Gal	GalNalpha1->3(Fucalpha1->2)Gal	C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N)[C@@H](O)[C@H](O)[C@@H]1O	alphaGalN1->3(alphaFuc1->2)Gal	alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-D-galactose				pmid	21981750;	;formula	C18H33NO14
chebi:84333				synthalin		(decane-1,10-diyldiimino)bis(iminomethanaminium) dichloride	N,N'''-1,10-Decanediylbisguanadine dihydrochloride	Synthalin A dihydrochloride	Decanediguanidine dihydrochloride	HJJOBGICUREWHC-UHFFFAOYSA-N	Synthalin dihydrochloride	decamethylenediguanidine hydrochloride	Decamethylenediguanidine dihydrochloride	1,10-bis(guanidino)decane dihydrochloride	1,1'-Decamethylenediguanidine dihydrochloride	1,1'-decane-1,10-diyldiguanidine dihydrochloride	Cl.Cl.NC(=N)NCCCCCCCCCCNC(N)=N	329.31300	C12H30Cl2N6	InChI=1S/C12H28N6.2ClH/c13-11(14)17-9-7-5-3-1-2-4-6-8-10-18-12(15)16;;/h1-10H2,(H4,13,14,17)(H4,15,16,18);2*1H				wikipedia	Synthalin;	;cas	301-15-5;	;pmid	5681420	13375597	13203057	13256516	17781266	13202402	16993940	13246651	13576350	20776682	13152613	234241	12981621	13576297	6350026	20316715	13277489	13561982;	;formula	C12H30Cl2N6;	;reaxys	3917166
chebi:16783		chebi:808	chebi:19188	chebi:11360	chebi:11350		1D-myo-inositol 1,3,4,5-tetrakisphosphate		Inositol 1,3,4,5-tetrakisphosphate	1D-myo-Inositol 1,3,4,5-tetrakisphosphate	1D-myo-inositol 1,3,4,5-tetrakisphosphate	CIPFCGZLFXVXBG-CNWJWELYSA-N	D-myo-Inositol 1,3,4,5-tetrakisphosphate	500.07548	O[C@H]1[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O	1D-myo-inositol 1,3,4,5-tetrakis(dihydrogen phosphate)	InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m0/s1	C6H16O18P4		chebi:25449		beilstein	4342568;	;drugbank	DB01863;	;pdbechem	4IP;	;kegg	C01272;	;formula	C6H16O18P4
chebi:114333				4-bromo-N-[[3-[(4-chloro-1-pyrazolyl)methyl]-4-methoxyphenyl]methylideneamino]benzamide		447.713	C19H16BrClN4O2	COC1=C(C=C(C=C1)C=NNC(=O)C2=CC=C(C=C2)Br)CN3C=C(C=N3)Cl	IDENMZZQOVIJOU-UHFFFAOYSA-N	InChI=1S/C19H16BrClN4O2/c1-27-18-7-2-13(8-15(18)11-25-12-17(21)10-23-25)9-22-24-19(26)14-3-5-16(20)6-4-14/h2-10,12H,11H2,1H3,(H,24,26)				lincs	LSM-25793;	;formula	C19H16BrClN4O2
chebi:34798				Indanestrol		InChI=1S/C18H20O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-11,15,18-20H,3H2,1-2H3	UVOBXMBJOYYZST-UHFFFAOYSA-N	Indanestrol	C18H20O2	CCC1C(C(C)c2cc(O)ccc12)c1ccc(O)cc1	268.351				cas	71855-45-3;	;kegg	C14738;	;formula	C18H20O2
chebi:60535				molybdopterin guanine dinucleotide(3-)		[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c1nc(N)[nH]c3=O)O2	737.53300	5'-O-{[({[(5aR,8R,9aR)-2-amino-4-oxo-6-sulfanyl-7-sulfido-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}phosphinato)oxy]phosphinato}guanosine	molybdopterin guanine dinucleotide	C20H23N10O13P2S2	VQAGYJCYOLHZDH-ILXWUORBSA-K	InChI=1S/C20H26N10O13P2S2/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34/h3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33)/p-3/t4-,5-,6+,9-,10-,17-,18-/m1/s1				formula	C20H23N10O13P2S2
chebi:104067				N3-[(2,6-dichlorophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine		285.133	C10H10Cl2N6	InChI=1S/C10H10Cl2N6/c1-6-15-17-10(18(6)13)16-14-5-7-8(11)3-2-4-9(7)12/h2-5H,13H2,1H3,(H,16,17)	CC1=NN=C(N1N)NN=CC2=C(C=CC=C2Cl)Cl	NEYXANVILPQNLA-UHFFFAOYSA-N		chebi:23697		lincs	LSM-15425;	;formula	C10H10Cl2N6
chebi:66041				9-hydroxycanthin-6-one		InChI=1S/C14H8N2O2/c17-8-1-2-9-10-5-6-15-11-3-4-13(18)16(14(10)11)12(9)7-8/h1-7,17H	236.22550	JHPIJMUNSMWWAA-UHFFFAOYSA-N	Oc1ccc2c3ccnc4ccc(=O)n(c2c1)c34	C14H8N2O2	9-hydroxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one				chemspider	23339751;	;pmid	1800638	11249106	21569213;	;formula	C14H8N2O2;	;reaxys	5340229
chebi:110979				1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3	KAHNNCGHTWSOBA-OODISRMCSA-N	InChI=1S/C31H46N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,36H,10-12,17,19-21H2,1-6H3,(H,32,38)/t22-,23-,24+,29-/m0/s1	554.722	C31H46N4O5		chebi:24995		lincs	LSM-22423;	;formula	C31H46N4O5
chebi:27660		chebi:45388	chebi:26451		pyrrole-2-carboxylate		1H-pyrrole-2-carboxylate	C5H4NO2	WRHZVMBBRYBTKZ-UHFFFAOYSA-M	pyrrole-2-carboxylate	110.09080	[O-]C(=O)c1ccc[nH]1	InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1		chebi:26452		beilstein	3663073;	;gmelin	1006285;	;formula	C5H4NO2
chebi:119793				N-(3-chlorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-methyl-2-benzofurancarboxamide		490.958	CC1=C(OC2=C1C=C(C=C2)S(=O)(=O)N3CCC4(CC3)OCCO4)C(=O)NC5=CC(=CC=C5)Cl	XDUJAEWHWWAHGJ-UHFFFAOYSA-N	InChI=1S/C23H23ClN2O6S/c1-15-19-14-18(33(28,29)26-9-7-23(8-10-26)30-11-12-31-23)5-6-20(19)32-21(15)22(27)25-17-4-2-3-16(24)13-17/h2-6,13-14H,7-12H2,1H3,(H,25,27)	C23H23ClN2O6S				lincs	LSM-31237;	;formula	C23H23ClN2O6S
chebi:91222				neocuproine		Neocuproin	2,9-Dimethylphenanthroline	DMPHEN	2,9-dimethyl-1,10-phenanthroline	InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3	IYRGXJIJGHOCFS-UHFFFAOYSA-N	C14H12N2	N1=C(C=CC2=CC=C3C=CC(=NC3=C12)C)C	2,9-Dimethyl-o-phenanthroline	208.259				wikipedia	Neocuproine;	;lincs	LSM-19991;	;formula	C14H12N2;	;cas	484-11-7;	;pmid	25151036;	;reaxys	153179
chebi:98644				LSM-10023		InChI=1S/C32H38N2O5/c1-22-18-34(23(2)20-35)31(36)28-17-11-10-16-27(28)26-15-9-8-14-25(26)21-39-29(22)19-33(3)32(37)30(38-4)24-12-6-5-7-13-24/h5-17,22-23,29-30,35H,18-21H2,1-4H3/t22-,23+,29+,30+/m1/s1	530.656	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H](C4=CC=CC=C4)OC)[C@@H](C)CO	C32H38N2O5	DVGPQCDULGSEFB-HVZWOXGHSA-N		chebi:22160		lincs	LSM-10023;	;formula	C32H38N2O5
chebi:129099				(6S,7R,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5	431.528	C26H29N3O3	YYSUXJFSBKSHET-MVERNJQCSA-N	InChI=1S/C26H29N3O3/c30-17-23-26(21-10-8-20(9-11-21)19-6-2-1-3-7-19)22-15-28(16-25(32)29(22)23)24(31)13-18-5-4-12-27-14-18/h4-6,8-12,14,22-23,26,30H,1-3,7,13,15-17H2/t22-,23+,26-/m1/s1				lincs	LSM-40650;	;formula	C26H29N3O3
chebi:118009				1-(1,3-benzodioxol-5-yl)-3-[(2R,3S,6R)-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		JOZKTRAUEBYZEE-UWVAXJGDSA-N	CN(C)CC1=CN(N=N1)CC[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	C21H30N6O5	InChI=1S/C21H30N6O5/c1-26(2)10-15-11-27(25-24-15)8-7-16-4-5-17(20(12-28)32-16)23-21(29)22-14-3-6-18-19(9-14)31-13-30-18/h3,6,9,11,16-17,20,28H,4-5,7-8,10,12-13H2,1-2H3,(H2,22,23,29)/t16-,17+,20+/m1/s1	446.501				lincs	LSM-29458;	;formula	C21H30N6O5
chebi:99176				1-[(2R,3S)-4-[(3-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea		InChI=1S/C23H31ClFN3O5S/c1-16(13-28(17(2)15-29)23(30)26-21-11-6-5-10-20(21)25)22(33-4)14-27(3)34(31,32)19-9-7-8-18(24)12-19/h5-12,16-17,22,29H,13-15H2,1-4H3,(H,26,30)/t16-,17-,22-/m1/s1	QUGGTUJVTWBVOW-DRSNIGMVSA-N	C23H31ClFN3O5S	516.028	C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@@H](CN(C)S(=O)(=O)C2=CC(=CC=C2)Cl)OC		chebi:35358		lincs	LSM-10555;	;formula	C23H31ClFN3O5S
chebi:78393				(R)-benproperine trihydrogen phosphate		407.44040	(R)-benproperine phosphate	InChI=1S/C21H27NO.H3O4P/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19;1-5(2,3)4/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3;(H3,1,2,3,4)/t18-;/m1./s1	1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidine phosphate	1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidinium dihydrogen phosphate	C21H30NO5P	MCVUURBOSHQXMK-GMUIIQOCSA-N	OP(O)(O)=O.C[C@H](COc1ccccc1Cc1ccccc1)N1CCCCC1				formula	C21H30NO5P
chebi:121947				4-(2-fluorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one		313.327	C17H16FN3O2	SNNKFWKQLUZWTD-UHFFFAOYSA-N	InChI=1S/C17H16FN3O2/c1-13-19-20(11-12-23-14-7-3-2-4-8-14)17(22)21(13)16-10-6-5-9-15(16)18/h2-10H,11-12H2,1H3	CC1=NN(C(=O)N1C2=CC=CC=C2F)CCOC3=CC=CC=C3				lincs	LSM-33390;	;formula	C17H16FN3O2
chebi:1142				2-Hydroxy-cis-hex-2,4-dienoate		InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/b3-2-,5-4+	C\\C=C/C=C(/O)C(O)=O	VPGPQVKJUYKKNN-AWYLAFAOSA-N	C6H8O3	128.126	2-Hydroxy-cis-hex-2,4-dienoate		chebi:59554		kegg	C11354;	;formula	C6H8O3
chebi:99682				2-[(3S,6aS,8R,10aS)-1-(cyclohexylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide		C1CCC(CC1)CN2C[C@@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)NCC4=CC=C(C=C4)F)O	InChI=1S/C25H37FN2O4/c26-20-8-6-18(7-9-20)13-27-25(30)12-22-10-11-23-24(32-22)17-31-16-21(29)15-28(23)14-19-4-2-1-3-5-19/h6-9,19,21-24,29H,1-5,10-17H2,(H,27,30)/t21-,22+,23-,24+/m0/s1	C25H37FN2O4	CEWCLCSAKAWIOS-UARRHKHWSA-N	448.572				lincs	LSM-11061;	;formula	C25H37FN2O4
chebi:85179				dasabuvir sodium		VZCGKKLFRJCTFM-UHFFFAOYSA-N	[Na+].COc1c(cc(cc1C(C)(C)C)-n1ccc(=O)[nH]c1=O)-c1ccc2cc([N-]S(C)(=O)=O)ccc2c1	Dasabuvir sodium anhydrous	C26H26N3NaO5S	InChI=1S/C26H26N3O5S.Na/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18;/h6-15H,1-5H3,(H,27,30,31);/q-1;+1	515.55700	ABT-333 sodium	sodium {6-[3-tert-butyl-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl]naphthalen-2-yl}(methanesulfonyl)azanide				wikipedia	Dasabuvir;	;cas	1132940-11-4;	;reaxys	19076517;	;formula	C26H26N3NaO5S;	;pmid	25534735
chebi:6028				Isometamidium chloride		[Cl-].CC[n+]1c(-c2ccccc2)c2cc(N\\N=N\\c3cccc(c3)C(N)=N)ccc2c2ccc(N)cc12	Isometamidium chloride	InChI=1S/C28H25N7.ClH/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31;/h3-17,29H,2H2,1H3,(H4,30,31,32,33);1H	QNZJTSGALAVCLH-UHFFFAOYSA-N	496.007	C28H26N7.Cl				cas	34301-55-8;	;kegg	C11201;	;formula	C28H26N7.Cl
chebi:58238				4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate		C8H8NO4	4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate anion	182.15340	InChI=1S/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)/p-1	RYHGOZKWYMCMKG-UHFFFAOYSA-M	4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate(1-)	COc1ccn(C)c(=O)c1C([O-])=O		chebi:35757		formula	C8H8NO4
chebi:89286				2-Methyl-5-(methylthio)furan		RESBOJMQOGJOMW-UHFFFAOYSA-N	128.193	CC1=CC=C(O1)SC	2-Methyl-5-methylthiofuran	InChI=1S/C6H8OS/c1-5-3-4-6(7-5)8-2/h3-4H,1-2H3	Methyl 5-methylfuryl sulfide	2-Methyl-5-(methylthio)-Furan	2-Methyl-5-(methylsulfanyl)furan	2-methyl-5-(methylsulfanyl)furan	2-Methyl-5-(methylthio)furan, 9CI	FEMA 3366	C6H8OS				cas	13678-59-6;	;hmdb	HMDB41566;	;pmid	24023812;	;formula	C6H8OS
chebi:81999				Dehydrogriseofulvin		COc1cc(OC)c(Cl)c2O[C@@]3(C(=O)c12)C(C)=CC(=O)C=C3OC	350.75000	InChI=1S/C17H15ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h5-7H,1-4H3/t17-/m0/s1	ISLYVROQSJYFAZ-KRWDZBQOSA-N	C17H15ClO6				kegg	C18838;	;formula	C17H15ClO6
chebi:31105				3-Amino-4,7-dihydroxy-8-chlorocoumarin		C9H6ClNO4	InChI=1S/C9H6ClNO4/c10-5-4(12)2-1-3-7(13)6(11)9(14)15-8(3)5/h1-2,12-13H,11H2	227.602	Nc1c(O)c2ccc(O)c(Cl)c2oc1=O	IUKNBHUPGHNINH-UHFFFAOYSA-N	3-Amino-4,7-dihydroxy-8-chlorocoumarin				kegg	C12469;	;formula	C9H6ClNO4
chebi:107283				5-oxo-3-(4-phenylphenyl)-2H-furan-4-carbonitrile		C17H11NO2	C1C(=C(C(=O)O1)C#N)C2=CC=C(C=C2)C3=CC=CC=C3	261.275	TTZMUQGRABVCDG-UHFFFAOYSA-N	InChI=1S/C17H11NO2/c18-10-15-16(11-20-17(15)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,11H2				lincs	LSM-18637;	;formula	C17H11NO2
chebi:84947				(11Z)-Delta(11)-fatty acyl-CoA(4-)		(11Z)-Delta(11)-acyl-CoA(4-)	C33H51N7O17P3SR	an (11Z)-Delta(11)-fatty acyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC\\C=C/[*]	942.78300		chebi:58903		formula	C33H51N7O17P3SR
chebi:90402				primuline (acid form)		CTPFWVHDVOKBSN-UHFFFAOYSA-N	C21H15N3O3S3	InChI=1S/C21H15N3O3S3/c1-11-2-8-16-18(19(11)30(25,26)27)29-21(24-16)13-5-9-15-17(10-13)28-20(23-15)12-3-6-14(22)7-4-12/h2-10H,22H2,1H3,(H,25,26,27)	C1(C2=NC3=C(S2)C(=C(C=C3)C)S(O)(=O)=O)=CC=4SC(C=5C=CC(=CC5)N)=NC4C=C1	primuline free acid	2-(4-Aminophenyl)-6-methyl(2,6'-bibenzothiazole)-7-sulphonic acid	2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonic acid	453.561		chebi:33555		cas	5855-97-0;	;reaxys	1054662;	;formula	C21H15N3O3S3
chebi:88170				tetrachlorozincate(2-)		InChI=1S/4ClH.Zn/h4*1H;/q;;;;+2/p-4	Cl4Zn	PZVVXRYHDITUNJ-UHFFFAOYSA-J	[Zn-2](Cl)(Cl)(Cl)Cl	tetrachlorozincate(2-)	207.207	tetrachlorozincate anion	tetrachlorozincate dianion				formula	Cl4Zn
chebi:59903				thermosperminium(4+)		DODDBCGMRAFLEB-UHFFFAOYSA-R	[NH3+]CCCC[NH2+]CCC[NH2+]CCC[NH3+]	C10H30N4	206.37200	N-{3-[(3-azaniumylpropyl)azaniumyl]propyl}butane-1,4-dizanium	(4-azaniumylbutyl)({3-[(3- azaniumylpropyl)azaniumyl]propyl})azanium	InChI=1S/C10H26N4/c11-5-1-2-7-13-9-4-10-14-8-3-6-12/h13-14H,1-12H2/p+4	thermospermine	thermosperminium tetracation				formula	C10H30N4
chebi:91568				(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol		C18H24O2	C[C@]12CCC3C(C1CC[C@@H]2O)CCC4=C3C=CC(=C4)O	InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18-/m0/s1	272.383	VOXZDWNPVJITMN-PAOLREHBSA-N				lincs	LSM-1367;	;formula	C18H24O2
chebi:60862				(1R,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate		AQGCSVBPRRQXIN-XINAWCOVSA-N	[NH3+][C@H]1[C@@H](C=CCC1=O)C([O-])=O	(1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion	155.15130	(1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylate	(1R,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate	InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m1/s1	C7H9NO3		chebi:60860		pmid	15449932	15545603	19053436	16719720	11562236;	;formula	C7H9NO3;	;metacyc	CPD-9521
chebi:50852				glycinyl ester		glycinyl esters	glycinate ester	glycinyl ester	glycinate esters		chebi:46874		formula	
chebi:82652				4-[(1S)-1-hydroxy-2-\{[(2R)-4-(4-hydroxyphenyl)butan-2-yl]amino\}ethyl]phenol		YJQZYXCXBBCEAQ-FZKQIMNGSA-N	InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3/t13-,18-/m1/s1	C18H23NO3	301.38010	C[C@H](CCc1ccc(O)cc1)NC[C@@H](O)c1ccc(O)cc1		chebi:82647		reaxys	19298160;	;formula	C18H23NO3;	;pmid	12597381
chebi:112476				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C26H40N6O4/c1-19-14-31(20(2)17-33)26(34)6-5-9-32-22(13-27-28-32)18-36-25(19)16-29(3)15-21-7-8-23-24(12-21)35-11-10-30(23)4/h7-8,12-13,19-20,25,33H,5-6,9-11,14-18H2,1-4H3/t19-,20+,25-/m1/s1	500.635	C26H40N6O4	OKVDUKBBVHEMKE-OHUGHZGNSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)[C@@H](C)CO		chebi:24995		lincs	LSM-23888;	;formula	C26H40N6O4
chebi:31121				4'''-demalonylsalvianin		O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@H]1O	HWGACSBPJIKSNP-KMKFZPLVSA-O	pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-(6-O-malonyl-beta-D-glucoside)	C39H39O21	InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1	4'''-Demalonylsalvianin	3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside	843.71440	Monodemalonylsalvianin				beilstein	4645651;	;cas	168753-27-3;	;kegg	C12641;	;knapsack	C00006775;	;formula	C39H39O21
chebi:15729		chebi:13148	chebi:21367	chebi:6280		L-ornithine		(S)-ornithine	(S)-2,5-diaminovaleric acid	L-ornithine	(S)-2,5-Diaminopentanoic acid	(S)-2,5-Diaminopentanoate	132.16106	InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1	L-Ornithine	C5H12N2O2	AHLPHDHHMVZTML-BYPYZUCNSA-N	(2S)-2,5-diaminopentanoic acid	NCCC[C@H](N)C(O)=O	(S)-alpha,delta-diaminovaleric acid		chebi:18257	chebi:83822		wikipedia	Ornithine;	;pdbechem	ORN;	;kegg	C00077	D08302;	;formula	C5H12N2O2;	;cas	70-26-8;	;metacyc	ORNITHINE;	;knapsack	C00001384;	;pmid	19083482	22133808	22033378	15576628	22735334	18676473	17190852	22387109	19173225;	;beilstein	1722298;	;hmdb	HMDB00214;	;gmelin	327282;	;drugbank	DB00129;	;reaxys	1722298
chebi:130386				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide		PXCLLIDWELYOMM-SYZUXVNWSA-N	InChI=1S/C32H43N5O5/c1-20(2)33-32(41)36(6)18-29-21(3)16-37(22(4)19-38)31(40)15-23-13-25(11-12-28(23)42-29)34-30(39)14-24-17-35(5)27-10-8-7-9-26(24)27/h7-13,17,20-22,29,38H,14-16,18-19H2,1-6H3,(H,33,41)(H,34,39)/t21-,22-,29-/m0/s1	C32H43N5O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	577.716				lincs	LSM-41935;	;formula	C32H43N5O5
chebi:102557				LSM-13904		PGXATXJTQODNDY-DTGGKOQTSA-N	C1CC1CNC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CC=CC=C5F)[C@H]2N3CC6=CN=CC=C6)CO	488.554	InChI=1S/C28H29FN4O3/c29-22-6-2-1-5-19(22)20-9-10-23-26-25(27(35)31-13-17-7-8-17)21(16-34)24(15-33(23)28(20)36)32(26)14-18-4-3-11-30-12-18/h1-6,9-12,17,21,24-26,34H,7-8,13-16H2,(H,31,35)/t21-,24-,25+,26+/m0/s1	C28H29FN4O3				lincs	LSM-13904;	;formula	C28H29FN4O3
chebi:126274				N-[[(3S,9S,10S)-16-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		674.785	C37H46N4O8	DOWVVPKNMVLDNM-QZCKSCMDSA-N	InChI=1S/C37H46N4O8/c1-24-20-41(25(2)22-42)36(44)30-18-28(38-37(45)39-29-14-16-32-33(19-29)48-23-47-32)13-15-31(30)49-26(3)10-8-9-17-46-34(24)21-40(4)35(43)27-11-6-5-7-12-27/h5-7,11-16,18-19,24-26,34,42H,8-10,17,20-23H2,1-4H3,(H2,38,39,45)/t24-,25+,26-,34+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C(=O)C5=CC=CC=C5		chebi:24995		lincs	LSM-37840;	;formula	C37H46N4O8
chebi:130161				LSM-41711		NAOWZUCOFVWKRA-HARLFGEKSA-N	377.480	InChI=1S/C23H27N3O2/c1-3-5-16-7-8-20-19(12-16)23-18(21(15-27)25(20)2)9-11-26(23)22(28)13-17-6-4-10-24-14-17/h3-8,10,12,14,18,21,23,27H,9,11,13,15H2,1-2H3/t18-,21-,23-/m0/s1	CC=CC1=CC2=C(C=C1)N([C@H]([C@H]3[C@@H]2N(CC3)C(=O)CC4=CN=CC=C4)CO)C	C23H27N3O2				lincs	LSM-41711;	;formula	C23H27N3O2
chebi:28945		chebi:25574	chebi:7608		nojirimycin		BGMYHTUCJVZIRP-GASJEMHNSA-N	InChI=1S/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/t2-,3-,4+,5-,6?/m1/s1	5-amino-5-deoxy-D-glucopyranose	5-Amino-5-deoxy-D-glucopyranose	OC[C@H]1NC(O)[C@H](O)[C@@H](O)[C@@H]1O	C6H13NO5	179.17116	Nojirimycin	(3R,4S,5R,6R)-6-(hydroxymethyl)piperidine-2,3,4,5-tetrol				cas	15218-38-9;	;kegg	C06763;	;knapsack	C00018724;	;formula	C6H13NO5
chebi:109207				3-(3-methoxyphenyl)-2-propenoic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester		InChI=1S/C17H17NO5/c1-21-14-5-2-4-13(10-14)7-8-17(20)23-12-16(19)18-11-15-6-3-9-22-15/h2-10H,11-12H2,1H3,(H,18,19)	COC1=CC=CC(=C1)C=CC(=O)OCC(=O)NCC2=CC=CO2	C17H17NO5	315.321	QYQQQJYXLDPSBO-UHFFFAOYSA-N		chebi:24689		lincs	LSM-20604;	;formula	C17H17NO5
chebi:97273				methyl 2-[(1R,3S,4aS,9aR)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate		KXSIODNMTPRENB-LBLLVPRASA-N	C21H28N2O6	COC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCC4	404.458	InChI=1S/C21H28N2O6/c1-27-19(25)10-14-9-16-15-8-13(23-21(26)22-12-4-2-3-5-12)6-7-17(15)29-20(16)18(11-24)28-14/h6-8,12,14,16,18,20,24H,2-5,9-11H2,1H3,(H2,22,23,26)/t14-,16-,18+,20+/m0/s1				lincs	LSM-8652;	;formula	C21H28N2O6
chebi:97985				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide		C24H26F3N3O6	509.476	SPGVKSWBRQENOP-JXYHXMIBSA-N	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC(F)(F)F	InChI=1S/C24H26F3N3O6/c1-34-15-5-2-13(3-6-15)29-23(33)30-14-4-7-19-17(8-14)18-9-16(35-20(11-31)22(18)36-19)10-21(32)28-12-24(25,26)27/h2-8,16,18,20,22,31H,9-12H2,1H3,(H,28,32)(H2,29,30,33)/t16-,18-,20-,22+/m0/s1				lincs	LSM-9364;	;formula	C24H26F3N3O6
chebi:52326				3-hydroxytetracosanoyl-CoA		QIBKBVRVOFIKLN-SBPVGHMXSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxytetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C45H82N7O18P3S	CCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t33?,34-,38-,39-,40+,44-/m1/s1	3-hydroxy-C24-CoA	1134.15500	3-hydroxytetracosanoyl-coenzyme A		chebi:20060	chebi:61910		formula	C45H82N7O18P3S
chebi:65786				4,4'-dihydroxybenzyl sulfone		C14H14O4S	JFHSUEXVHAPNCF-UHFFFAOYSA-N	278.32400	InChI=1S/C14H14O4S/c15-13-5-1-11(2-6-13)9-19(17,18)10-12-3-7-14(16)8-4-12/h1-8,15-16H,9-10H2	4,4'-(sulfonyldimethanediyl)diphenol	Oc1ccc(CS(=O)(=O)Cc2ccc(O)cc2)cc1				pmid	15180301;	;formula	C14H14O4S
chebi:96888				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C22H33N5O5S/c1-17-13-26(18(2)15-28)22(29)10-7-11-27-19(12-23-24-27)16-32-21(17)14-25(3)33(30,31)20-8-5-4-6-9-20/h4-6,8-9,12,17-18,21,28H,7,10-11,13-16H2,1-3H3/t17-,18-,21+/m1/s1	YDFSFENEUSKTIZ-OPYAIIAOSA-N	479.595	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO	C22H33N5O5S		chebi:24995		lincs	LSM-8267;	;formula	C22H33N5O5S
chebi:118339				N-[(2-fluorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]-2-oxanyl]acetamide		466.525	BEKOLHWPUBERJD-UIFIKXQLSA-N	C22H27FN2O6S	COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCC3=CC=CC=C3F	InChI=1S/C22H27FN2O6S/c1-30-16-6-9-18(10-7-16)32(28,29)25-20-11-8-17(31-21(20)14-26)12-22(27)24-13-15-4-2-3-5-19(15)23/h2-7,9-10,17,20-21,25-26H,8,11-14H2,1H3,(H,24,27)/t17-,20-,21+/m1/s1				lincs	LSM-29788;	;formula	C22H27FN2O6S
chebi:81996				(R)-DNPA		C16H14O5	CC1=C2C(=O)c3c(O)cccc3C=C2C[C@H](CC(O)=O)O1	InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/t11-/m1/s1	286.27940	HHXSOTFPYPQSBU-LLVKDONJSA-N				kegg	C18835;	;formula	C16H14O5
chebi:116007				N-[(4R,7R,8S)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H33N3O5/c1-17-14-29(25(31)20-9-7-6-8-10-20)18(2)16-34-23-12-11-21(27-19(3)30)13-22(23)26(32)28(4)15-24(17)33-5/h6-13,17-18,24H,14-16H2,1-5H3,(H,27,30)/t17-,18-,24-/m1/s1	467.558	C26H33N3O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3	GLPQOGXKNQYMAV-QZTZHPFYSA-N		chebi:24995		lincs	LSM-27463;	;formula	C26H33N3O5
chebi:94807				acetic acid [2-[[(5-nitro-2-thiazolyl)amino]-oxomethyl]phenyl] ester		307.284	C12H9N3O5S	YQNQNVDNTFHQSW-UHFFFAOYSA-N	InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)	CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-]		chebi:33308	chebi:22702		lincs	LSM-6002;	;formula	C12H9N3O5S
chebi:70662				(2S)-7-hydroxy-5-methoxy-8-methylflavanone		(2S)-7-hydroxy-5-methoxy-8-methyl-2-phenyl-2,3-dihydrochromen-4-one	284.30650	InChI=1S/C17H16O4/c1-10-12(18)8-15(20-2)16-13(19)9-14(21-17(10)16)11-6-4-3-5-7-11/h3-8,14,18H,9H2,1-2H3/t14-/m0/s1	C17H16O4	VQRIOVIKJMGUNI-AWEZNQCLSA-N	COc1cc(O)c(C)c2O[C@@H](CC(=O)c12)c1ccccc1		chebi:38738	chebi:38748		reaxys	21040399;	;formula	C17H16O4;	;pmid	20886838
chebi:125431				8-chloro-10-[3-(dimethylamino)-2-hydroxypropyl]phenothiazine-2,3-dione		REEBVIZJIHXSIU-UHFFFAOYSA-N	C17H17ClN2O3S	CN(C)CC(CN1C2=CC(=O)C(=O)C=C2SC3=C1C=C(C=C3)Cl)O	InChI=1S/C17H17ClN2O3S/c1-19(2)8-11(21)9-20-12-5-10(18)3-4-16(12)24-17-7-15(23)14(22)6-13(17)20/h3-7,11,21H,8-9H2,1-2H3	364.848				lincs	LSM-36922;	;formula	C17H17ClN2O3S
chebi:80497				Chlornaphazine		InChI=1S/C14H15Cl2N/c15-7-9-17(10-8-16)14-6-5-12-3-1-2-4-13(12)11-14/h1-6,11H,7-10H2	N,N-Bis(2-chloroethyl)-2-naphthylamine	XCDXSSFOJZZGQC-UHFFFAOYSA-N	268.18200	C14H15Cl2N	ClCCN(CCCl)c1ccc2ccccc2c1				cas	494-03-1;	;kegg	C16446;	;formula	C14H15Cl2N
chebi:118401				2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]acetic acid methyl ester		C17H21F3N2O5	InChI=1S/C17H21F3N2O5/c1-26-15(24)8-12-6-7-13(14(9-23)27-12)22-16(25)21-11-4-2-10(3-5-11)17(18,19)20/h2-5,12-14,23H,6-9H2,1H3,(H2,21,22,25)/t12-,13+,14+/m0/s1	390.355	COC(=O)C[C@@H]1CC[C@H]([C@H](O1)CO)NC(=O)NC2=CC=C(C=C2)C(F)(F)F	HFDKIVHAHGCNSH-BFHYXJOUSA-N				lincs	LSM-29850;	;formula	C17H21F3N2O5
chebi:74719				Phe-Met		L-phenylalanyl-L-methionine	Phenylalanyl-Methionine	phenylalanylmethionine	FM	CSCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O	296.38500	PYOHODCEOHCZBM-RYUDHWBXSA-N	InChI=1S/C14H20N2O3S/c1-20-8-7-12(14(18)19)16-13(17)11(15)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1	L-Phe-L-Met	C14H20N2O3S		chebi:46761		hmdb	HMDB29001;	;reaxys	2873544;	;formula	C14H20N2O3S
chebi:103062				3-chloro-N-[(2R)-1-hydroxypropan-2-yl]-N-[(2R,3S)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide		FYUSSFRUYFLLAK-DNVFCKCGSA-N	533.104	C23H33ClN2O6S2	InChI=1S/C23H33ClN2O6S2/c1-17-9-11-21(12-10-17)33(28,29)25(4)15-23(32-5)18(2)14-26(19(3)16-27)34(30,31)22-8-6-7-20(24)13-22/h6-13,18-19,23,27H,14-16H2,1-5H3/t18-,19-,23-/m1/s1	CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@H]([C@H](C)CN([C@H](C)CO)S(=O)(=O)C2=CC(=CC=C2)Cl)OC		chebi:35358		lincs	LSM-14408;	;formula	C23H33ClN2O6S2
chebi:124776				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		MUXVZPGXVBCMLC-OWOAZTCBSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	InChI=1S/C29H40Cl2N4O4/c1-19-15-35(20(2)18-36)29(38)23-14-22(32-28(37)7-6-12-33(3)4)9-11-26(23)39-27(19)17-34(5)16-21-8-10-24(30)25(31)13-21/h8-11,13-14,19-20,27,36H,6-7,12,15-18H2,1-5H3,(H,32,37)/t19-,20-,27+/m0/s1	C29H40Cl2N4O4	579.559		chebi:23697		lincs	LSM-36218;	;formula	C29H40Cl2N4O4
chebi:74024				2-pyridylethylamine		122.16770	C7H10N2	XPQIPUZPSLAZDV-UHFFFAOYSA-N	2-(pyridin-2-yl)ethanamine	alpha-Pyridylethylamine	InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2	NCCc1ccccn1	2-Pyridineethanamine	Lilly 04432		chebi:32877		wikipedia	2-Pyridylethylamine;	;lincs	LSM-15486;	;formula	C7H10N2;	;cas	2706-56-1;	;pmid	23006827	23808378	23466693	23157658;	;reaxys	111208
chebi:27736		chebi:21104	chebi:4281		D-threo-3-methylmalic acid		NPYQJIHHTGFBLN-PWNYCUMCSA-N	148.11402	C5H8O5	(2R,3R)-2-hydroxy-3-methylbutanedioic acid	D-threo-3-Methylmalate	InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3-/m1/s1	C[C@H]([C@@H](O)C(O)=O)C(O)=O		chebi:26982		beilstein	5249624;	;kegg	C06031;	;formula	C5H8O5
chebi:66174				Sarcodonin-delta		[3-[(5R,11aR)-3,11a-bis[(2S)-butan-2-yl]-4-hydroxy-2-methoxy-5-oxido-1-oxopyrazino[1,2-b][1,4,2]benzodioxazin-5-ium-9-yl]-2-acetyloxy-4,5-dihydroxy-6-(4-hydroxyphenyl)phenyl] acetate	C35H38N2O13	Hydnellin A	694.68180	KCXPCPJNZYKYRZ-WVVBHBOESA-N	InChI=1S/C35H38N2O13/c1-8-17(3)28-33(43)37(45)35(18(4)9-2,34(44)36(28)46-7)49-25-16-22(12-15-24(25)50-37)27-30(42)29(41)26(21-10-13-23(40)14-11-21)31(47-19(5)38)32(27)48-20(6)39/h10-18,40-43H,8-9H2,1-7H3/t17-,18-,35+,37?/m0/s1	CC[C@H](C)C1=C(O)[N+]2([O-])Oc3ccc(cc3O[C@]2([C@@H](C)CC)C(=O)N1OC)-c1c(O)c(O)c(-c2ccc(O)cc2)c(OC(C)=O)c1OC(C)=O				pmid	16755070;	;formula	C35H38N2O13
chebi:28772		chebi:40628	chebi:22419	chebi:10288		alpha-L-arabinofuranose		ALPHA-L-ARABINOFURANOSE	HMFHBZSHGGEWLO-QMKXCQHVSA-N	alpha-L-arabinofuranose	alpha-L-Arabinose	InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5+/m0/s1	150.12990	C5H10O5	OC[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O		chebi:6178		beilstein	1904883;	;drugbank	DB03142;	;pdbechem	AHR;	;formula	C5H10O5
chebi:113168				2-cyano-3-(1-methyl-3-indolyl)-N-(3-nitrophenyl)-2-propenamide		ILSSADQSBXYQOB-UHFFFAOYSA-N	346.340	C19H14N4O3	CN1C=C(C2=CC=CC=C21)C=C(C#N)C(=O)NC3=CC(=CC=C3)[N+](=O)[O-]	InChI=1S/C19H14N4O3/c1-22-12-14(17-7-2-3-8-18(17)22)9-13(11-20)19(24)21-15-5-4-6-16(10-15)23(25)26/h2-10,12H,1H3,(H,21,24)				lincs	LSM-24579;	;formula	C19H14N4O3
chebi:85289				phenyl sulfate		phenyl sulfate	CTYRPMDGLDAWRQ-UHFFFAOYSA-M	phenyl sulfate(1-)	C6H5O4S	[O-]S(=O)(=O)Oc1ccccc1	173.16700	InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/p-1		chebi:58958		formula	C6H5O4S
chebi:81606				trans-4,5-Dihydroxy-4,5-dihydropyrene		InChI=1S/C16H12O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8,15-18H/t15-,16-/m0/s1	NIUGQCSXPHANNG-HOTGVXAUSA-N	C16H12O2	O[C@@H]1[C@@H](O)c2cccc3ccc4cccc1c4c23	236.26530	trans-4,5-Pyrenedihydrodiol				cas	56183-12-1;	;kegg	C18255;	;formula	C16H12O2
chebi:51814				ATTO 520-4		InChI=1S/C28H32N4O4.ClHO4/c1-5-29-22-15-24-20(13-17(22)3)19(21-14-18(4)23(30-6-2)16-25(21)36-24)7-8-26(33)31-11-12-32-27(34)9-10-28(32)35;2-1(3,4)5/h9-10,13-16,29H,5-8,11-12H2,1-4H3,(H,31,33);(H,2,3,4,5)/b30-23-;	C28H33ClN4O8	589.03700	DGEQWOHLXNEPEL-KZJPCHATSA-N	ATTO 520 maleimide	N-[9-(3-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-3-oxopropyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene]ethanaminium perchlorate	[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)NCCN3C(=O)C=CC3=O)c2cc1C		chebi:35356		formula	C28H33ClN4O8
chebi:110047				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpropanamide		CCC(=O)N(C)C[C@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CC(C)C)[C@H](C)CO)C	YINCXXWYKWHBGE-QKLQHJQFSA-N	C23H33N3O4	InChI=1S/C23H33N3O4/c1-7-21(28)25(6)13-20-16(4)12-26(17(5)14-27)23(29)19-10-18(9-8-15(2)3)11-24-22(19)30-20/h10-11,15-17,20,27H,7,12-14H2,1-6H3/t16-,17+,20-/m0/s1	415.527		chebi:35618		lincs	LSM-21474;	;formula	C23H33N3O4
chebi:80079				Spicamycin		CC(C)CCCCCCCCCCCCC(=O)NCC(=O)NC1C(O)C(O)C(Nc2ncnc3nc[nH]c23)OC1C(O)CO	InChI=1S/C30H51N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h17-20,23,25-27,30,38-39,42-43H,3-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)	C30H51N7O7	621.76860	YBZRLMLGUBIIDN-UHFFFAOYSA-N		chebi:51569		cas	87099-85-2;	;kegg	C15751;	;formula	C30H51N7O7
chebi:125414				(5R)-3-[bis(4-bromophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane		465.221	DKACZBNFBGLXDH-XEVCZEQESA-N	C21H23Br2NO	CN1[C@@H]2CCC1CC(C2)OC(C3=CC=C(C=C3)Br)C4=CC=C(C=C4)Br	InChI=1S/C21H23Br2NO/c1-24-18-10-11-19(24)13-20(12-18)25-21(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-9,18-21H,10-13H2,1H3/t18-,19?,20?/m1/s1				lincs	LSM-36900;	;formula	C21H23Br2NO
chebi:118513				1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]urea		C1C[C@H]([C@@H](O[C@@H]1CC(=O)N2CCN(CC2)C3=CC=CC=C3)CO)NC(=O)NC4=CC5=C(C=C4)OCO5	InChI=1S/C26H32N4O6/c31-16-24-21(28-26(33)27-18-6-9-22-23(14-18)35-17-34-22)8-7-20(36-24)15-25(32)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-6,9,14,20-21,24,31H,7-8,10-13,15-17H2,(H2,27,28,33)/t20-,21+,24-/m0/s1	GZDPKZCGLLNMKC-IMSXRSKXSA-N	C26H32N4O6	496.556				lincs	LSM-29962;	;formula	C26H32N4O6
chebi:74162				C26:1-sphinganine		C44H87NO3	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O	C26:1-dihydrosphingosine	678.16650	N-hexacosenoylsphinganine	N-C26:1-sphinganine		chebi:31488		formula	C44H87NO3
chebi:67712		chebi:7928		Paravallarine		343.50290	RSFPISDAJMWREU-CDFICMNGSA-N	(3beta,20S)-3-(Methylamino)-18,20-epoxypregn-5-en-18-one	[H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C)NC	C22H33NO2	InChI=1S/C22H33NO2/c1-13-17-6-7-19-16-5-4-14-12-15(23-3)8-10-21(14,2)18(16)9-11-22(17,19)20(24)25-13/h4,13,15-19,23H,5-12H2,1-3H3/t13-,15-,16+,17+,18-,19-,21-,22-/m0/s1	Paravallarine				cas	510-31-6;	;kegg	C10814;	;knapsack	C00002255;	;formula	C22H33NO2;	;pmid	21443172
chebi:114361				2-(1-naphthalenyl)-4-quinolinecarboxylic acid [1-[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-1-oxopropan-2-yl] ester		C34H28N4O4	InChI=1S/C34H28N4O4/c1-21-31(33(40)38(37(21)3)24-14-5-4-6-15-24)36-32(39)22(2)42-34(41)28-20-30(35-29-19-10-9-17-27(28)29)26-18-11-13-23-12-7-8-16-25(23)26/h4-20,22H,1-3H3,(H,36,39)	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(C)OC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=CC6=CC=CC=C65	NNMCTLDKZISKFI-UHFFFAOYSA-N	556.612				lincs	LSM-25821;	;formula	C34H28N4O4
chebi:51169				octasilsesquioxane cage		H8O12Si8	InChI=1S/H8O12Si8/c1-13-2-15-6-17-4-14(1)5-18-7-16(3-13)9-19(8-15)12-20(10-17)11-18/h13-20H	pentacyclo[9.5.1.1(3,9).1(5,15).1(7,13)]octasiloxane	424.74032	[H][Si]12O[Si]3([H])O[Si]4([H])O[Si]([H])(O1)O[Si]1([H])O[Si]([H])(O2)O[Si]([H])(O3)O[Si]([H])(O4)O1	POPVULPQMGGUMJ-UHFFFAOYSA-N				gmelin	409771;	;formula	H8O12Si8
chebi:85763				sphingomyelin 45:1		858.3278934	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	SM 45:1	C50H102N2O6P	sphingomyelin(45:1)	SM(45:1)		chebi:64583		formula	C50H102N2O6P
chebi:71609				albonoursin		CC(C)C=c1[nH]c(=O)c(=Cc2ccccc2)[nH]c1=O	C15H16N2O2	InChI=1S/C15H16N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,19)(H,17,18)/b12-8-,13-9-	cyclo(DeltaPhe-DeltaLeu)	cyclo(dehydrophenylalanyl-dehydroleucyl)	3-Benzylidene-6-isobutylidene-2,5-dioxopiperazine	cyclo(DeltaLeu-DeltaPhe)	256.29970	cyclo(dehydroleucyl-dehydrophenylalanyl)	LCIIOYPBHIZBOD-JMVBYTIWSA-N	(3Z,6Z)-3-benzylidene-6-(2-methylpropylidene)piperazine-2,5-dione	albonoursin		chebi:65061		cas	1222-90-8;	;patent	CN101632367;	;pmid	16232823	12498889	19430487	4783201	11213286	12617513	10724009	11248691	10656574	5775961;	;formula	C15H16N2O2;	;reaxys	885385
chebi:112281				2-[[[3-methyl-4-[[2-(3-nitrophenoxy)-1-oxoethyl]amino]phenyl]-oxomethyl]amino]benzoic acid		InChI=1S/C23H19N3O7/c1-14-11-15(22(28)25-20-8-3-2-7-18(20)23(29)30)9-10-19(14)24-21(27)13-33-17-6-4-5-16(12-17)26(31)32/h2-12H,13H2,1H3,(H,24,27)(H,25,28)(H,29,30)	CC1=C(C=CC(=C1)C(=O)NC2=CC=CC=C2C(=O)O)NC(=O)COC3=CC=CC(=C3)[N+](=O)[O-]	C23H19N3O7	449.414	ZKJZCLQHBLMFOZ-UHFFFAOYSA-N		chebi:22702		lincs	LSM-23693;	;formula	C23H19N3O7
chebi:125831				1-[(1R)-1'-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		InChI=1S/C24H26ClN3O3/c1-15(30)28-14-24(12-27(13-24)10-16-5-3-4-6-19(16)25)22-18-8-7-17(31-2)9-20(18)26-23(22)21(28)11-29/h3-9,21,26,29H,10-14H2,1-2H3/t21-/m0/s1	C24H26ClN3O3	439.935	CC(=O)N1CC2(CN(C2)CC3=CC=CC=C3Cl)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC	SBRYGAAXAGMYJH-NRFANRHFSA-N				lincs	LSM-37399;	;formula	C24H26ClN3O3
chebi:121296				N-[2-[4-[(4-chlorophenyl)-oxomethyl]-1-piperazinyl]phenyl]-1,3-benzodioxole-5-carboxamide		ZKGGYNUKEJKAFH-UHFFFAOYSA-N	C25H22ClN3O4	C1CN(CCN1C2=CC=CC=C2NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)C5=CC=C(C=C5)Cl	463.914	InChI=1S/C25H22ClN3O4/c26-19-8-5-17(6-9-19)25(31)29-13-11-28(12-14-29)21-4-2-1-3-20(21)27-24(30)18-7-10-22-23(15-18)33-16-32-22/h1-10,15H,11-14,16H2,(H,27,30)				lincs	LSM-32739;	;formula	C25H22ClN3O4
chebi:96483				N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		InChI=1S/C30H39N3O7S/c1-22-18-33(23(2)21-34)41(36,37)29-12-9-25(6-5-24-7-10-26(38-4)11-8-24)17-27(29)40-28(22)19-31(3)30(35)20-32-13-15-39-16-14-32/h7-12,17,22-23,28,34H,13-16,18-21H2,1-4H3/t22-,23+,28-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)CN4CCOCC4)[C@@H](C)CO	585.714	C30H39N3O7S	NJKSHKHIQBEBBM-AWVRMFGXSA-N				lincs	LSM-7862;	;formula	C30H39N3O7S
chebi:34946				Reactive blue 2		InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)	C29H20ClN7O11S3	Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(c4)S(O)(=O)=O)n3)c(c2)S(O)(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S(O)(=O)=O	Reactive blue 2	774.162	JQYMGXZJTCOARG-UHFFFAOYSA-N		chebi:22580		cas	12236-82-7;	;kegg	C13746;	;formula	C29H20ClN7O11S3
chebi:69855				Cosmosporaside A		ZUIFOWRAXRUUGS-WOXVAYPUSA-N	InChI=1S/C21H38O6/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-27-21(19(25)14-23)20(26)18(24)13-22/h7,9,11,18-26H,5-6,8,10,12-14H2,1-4H3/b16-9+,17-11+/t18-,19-,20-,21-/m1/s1	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO	386.52280	3-O-[(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl]-D-mannitol	C21H38O6				pmid	21682264;	;formula	C21H38O6
chebi:108397				1-(2-methoxyphenyl)-4-(3-thiophenylmethyl)piperazine		C16H20N2OS	COC1=CC=CC=C1N2CCN(CC2)CC3=CSC=C3	InChI=1S/C16H20N2OS/c1-19-16-5-3-2-4-15(16)18-9-7-17(8-10-18)12-14-6-11-20-13-14/h2-6,11,13H,7-10,12H2,1H3	WYWZGBZCYGPUTL-UHFFFAOYSA-N	288.409				lincs	LSM-19773;	;formula	C16H20N2OS
chebi:107310				2-(4-methylphenoxy)-N-[2-[oxo(1-piperidinyl)methyl]phenyl]acetamide		CC1=CC=C(C=C1)OCC(=O)NC2=CC=CC=C2C(=O)N3CCCCC3	XTYULOUDXLQUCZ-UHFFFAOYSA-N	InChI=1S/C21H24N2O3/c1-16-9-11-17(12-10-16)26-15-20(24)22-19-8-4-3-7-18(19)21(25)23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-15H2,1H3,(H,22,24)	C21H24N2O3	352.428		chebi:22702		lincs	LSM-18664;	;formula	C21H24N2O3
chebi:31728				isoconazole nitrate		rac-1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole nitrate	racemic isoconazole nitrate	C18H15Cl4N3O4	1-(2,4-Dichloro-beta-(2,6-dichlorobenzyloxy)phenethyl)imidazole nitrate	(RS)-isoconazole nitrate	479.14100	isoconazole mononitrate	rac-isoconazole nitrate	1-(2-((2,6-Dichlorobenzyl)oxy)-2-(2,4-dichlorophenyl)ethyl)imidazole nitrate	(+-)-isoconazole nitrate				wikipedia	Isoconazole;	;kegg	D01480;	;formula	C18H15Cl4N3O4;	;cas	24168-96-5;	;pmid	23574023	23574026	23574021	6682669	6839743	3678995	8583380	18783558	23135097	1302811	8583381	582987	23574025	23574020	23574019	9358116	18783570	21391489	22285524	23574022	18783567;	;reaxys	6467649
chebi:66408				12-demethylmulticaulin		7,8-dimethyl-2-propan-2-ylphenanthren-3-ol	12-hydroxy-abieta-1,3,5(10),6,8,11,13-heptaene	CC(C)c1cc2ccc3c(C)c(C)ccc3c2cc1O	C19H20O	InChI=1S/C19H20O/c1-11(2)17-9-14-6-8-15-13(4)12(3)5-7-16(15)18(14)10-19(17)20/h5-11,20H,1-4H3	ZMSKUQUFEKLXGK-UHFFFAOYSA-N	264.36150				reaxys	7873031;	;formula	C19H20O;	;pmid	9428161
chebi:95274				N-[1-[4-[(2,2,2-trifluoro-1-oxoethyl)amino]phenyl]ethylideneamino]pentanamide		ONNXAZPRHBPWFM-UHFFFAOYSA-N	CCCCC(=O)NN=C(C)C1=CC=C(C=C1)NC(=O)C(F)(F)F	329.318	InChI=1S/C15H18F3N3O2/c1-3-4-5-13(22)21-20-10(2)11-6-8-12(9-7-11)19-14(23)15(16,17)18/h6-9H,3-5H2,1-2H3,(H,19,23)(H,21,22)	C15H18F3N3O2		chebi:13248		lincs	LSM-6607;	;formula	C15H18F3N3O2
chebi:119172				LSM-30621		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OC)[C@@H](C)CO	InChI=1S/C25H32N2O5/c1-17-13-27(18(2)15-28)24(29)22-12-8-7-11-21(22)20-10-6-5-9-19(20)16-32-23(17)14-26(3)25(30)31-4/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18+,23-/m1/s1	CPFCVXYAQBATNY-IEGUWTFLSA-N	C25H32N2O5	440.533				lincs	LSM-30621;	;formula	C25H32N2O5
chebi:87649				methyl green		light green	(4-{[4-(dimethylamino)phenyl][4-(trimethylazaniumyl)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)(dimethyl)ammonium dichloride	DWCZIOOZPIDHAB-UHFFFAOYSA-L	Double green	C.I. Basic Blue 20	[Cl-].[Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)[N+](C)(C)C	Methyl green chloride	InChI=1S/C26H33N3.2ClH/c1-27(2)23-14-8-20(9-15-23)26(21-10-16-24(17-11-21)28(3)4)22-12-18-25(19-13-22)29(5,6)7;;/h8-19H,1-7H3;2*1H/q+2;;/p-2	4-((4-(Dimethylamino)phenyl)(4-(dimethyliminio)cyclohexa-2,5-dien-1-ylidene)methyl)-N,N,N-trimethylanilinium dichloride	458.46600	C26H33Cl2N3	C.I. Basic Violet 3, compd. with chloromethane (1:1)	C.I. 42585	basic blue 20				cas	82-94-0;	;pmid	24867495	25539051	25698861	26249953	25993383;	;formula	C26H33Cl2N3;	;reaxys	5208063
chebi:84082				alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-alpha-Kdo-(2->6)-(de-O-acylated lipid A)		CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O	InChI=1S/C128H240N5O58P5/c1-8-14-20-26-32-38-39-45-51-57-63-69-100(148)175-89(67-61-55-49-43-36-30-24-18-12-5)77-102(150)180-118-105(133-98(146)76-88(66-60-54-48-42-35-29-23-17-11-4)174-99(147)68-62-56-50-44-37-31-25-19-13-6)122(170-83-95-107(152)117(179-101(149)75-87(140)65-59-53-47-41-34-28-22-16-10-3)104(124(177-95)189-196(168,169)191-194(164,165)173-73-71-130)132-97(145)74-86(139)64-58-52-46-40-33-27-21-15-9-2)178-96(116(118)187-195(166,167)190-192(159,160)161)84-171-128(127(157)158)78-90(141)114(115(186-128)93(144)81-136)183-125-111(156)119(109(154)112(181-125)91(142)79-134)184-126-121(185-123-103(131-85(7)138)108(153)106(151)94(82-137)176-123)120(188-193(162,163)172-72-70-129)110(155)113(182-126)92(143)80-135/h86-96,103-126,134-137,139-144,151-156H,8-84,129-130H2,1-7H3,(H,131,138)(H,132,145)(H,133,146)(H,157,158)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H2,159,160,161)/t86-,87-,88-,89-,90-,91+,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108-,109-,110-,111+,112-,113-,114-,115-,116-,117-,118-,119+,120+,121+,122-,123-,124-,125-,126-,128-/m1/s1	C128H240N5O58P5	alpha-D-GlcNAc-(1->2)-3-PEA-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-alpha-Kdo-(2->6)-(de-O-acylated lipid A)	2932.14270	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-(5R)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->5)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranonosyl-(2->)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-[hydroxy(phosphonooxy)phosphoryl]-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-1-O-[{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-alpha-D-glucopyranose	HGWNVQHQMSOYHF-GSKFDPOASA-N		chebi:25051	chebi:87659		pmid	24013955;	;formula	C128H240N5O58P5
chebi:68639				abiraterone acetate		C26H33NO2	17-(3-Pyridyl)-5,16-androstadien-3beta-acetate	Zytiga	(3beta)-17-(pyridin-3-yl)androsta-5,16-dien-3-yl acetate	UVIQSJCZCSLXRZ-UBUQANBQSA-N	17-(pyridin-3-yl)androsta-5,16-dien-3beta-yl acetate	391.54570	[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])c1cccnc1)OC(C)=O	InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1		chebi:35915		kegg	D09701;	;formula	C26H33NO2;	;cas	154229-18-2;	;patent	WO2012083112	US2008051380	WO2006021776	US2011201563;	;pmid	20159814	22526411	22995653	21804589	23020788	21802835	21632851	20805462	21171672	18957947	22752297	22291466	19470933	20159824	21743483	21731216	21243537	20225998	23023354	21896467	19189435	22130117	20159823	18645193	20050017	15150570	19995526	22149426	21550166	21836546	16809076	22184395	21985170	22372727	22123334	20645691	22430753	20465382	21975570	22198164	19995520;	;reaxys	7314563
chebi:132762				zinc sulfate hexahydrate		zinc sulfate--water (1/6)	[Zn+2].S(=O)([O-])([O-])=O.O.O.O.O.O.O	QWCKCWSBAUZZLF-UHFFFAOYSA-L	InChI=1S/H2O4S.6H2O.Zn/c1-5(2,3)4;;;;;;;/h(H2,1,2,3,4);6*1H2;/q;;;;;;;+2/p-2	H12O10SZn	269.551	ZnSO4.6H2O				wikipedia	Zinc_Sulfate;	;reaxys	13409537;	;formula	H12O10SZn
chebi:132928				C20-[5]-ladderane fatty acid methyl ester		KEHCOLZYLZEADP-UHFFFAOYSA-N	C1CC2C1C3C2C4C3C5C4C(C5)CCCCCCCC(=O)OC	C21H32O2	methyl 8-(pentacyclo[6.4.0.0(2,7).0(3,6).0(9,12)]dodec-4-yl)octanoate	316.478	InChI=1S/C21H32O2/c1-23-16(22)8-6-4-2-3-5-7-12-11-15-17(12)21-19-14-10-9-13(14)18(19)20(15)21/h12-15,17-21H,2-11H2,1H3		chebi:4986	chebi:35744		formula	C21H32O2
chebi:101028				LSM-12401		C[C@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C	WNHZFTQVONQUSH-ZSXHRAQDSA-N	C23H31N3O5	429.510	InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-7-5-6-16(12-24)21(18)30-11-10-17-8-9-19(29-4)20(31-17)14-26(3)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17+,19+,20-/m0/s1		chebi:24995		lincs	LSM-12401;	;formula	C23H31N3O5
chebi:128765				(8S,9S,10S)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		COC1=CC=C(C=C1)NC(=O)N2CCCCN3[C@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C5=CC=CC=C5F	InChI=1S/C29H32FN3O3/c1-36-23-14-12-22(13-15-23)31-29(35)32-16-4-5-17-33-26(18-32)28(27(33)19-34)21-10-8-20(9-11-21)24-6-2-3-7-25(24)30/h2-3,6-15,26-28,34H,4-5,16-19H2,1H3,(H,31,35)/t26-,27-,28+/m1/s1	C29H32FN3O3	489.582	RFUZVCVZMIURGH-FCEKVYKBSA-N				lincs	LSM-40318;	;formula	C29H32FN3O3
chebi:117675				N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		595.793	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h14-15,17,21-24,28,31,34H,6-13,16,18-20H2,1-5H3/t21-,22+,23-,28-/m0/s1	C30H49N3O7S	BJJOMMAJAORXGV-KYALDGGBSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3		chebi:24995		lincs	LSM-29124;	;formula	C30H49N3O7S
chebi:129450				(2R)-2-[(4S,5S)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO	QSEJYNGOCYTBNI-LZCXECNNSA-N	499.667	C27H37N3O4S	InChI=1S/C27H37N3O4S/c1-20-16-30(21(2)19-31)35(32,33)27-13-12-23(22-9-5-4-6-10-22)15-25(27)34-26(20)18-29(3)17-24-11-7-8-14-28-24/h7-9,11-15,20-21,26,31H,4-6,10,16-19H2,1-3H3/t20-,21+,26+/m0/s1				lincs	LSM-41001;	;formula	C27H37N3O4S
chebi:32397				18-crown-6		C1COCCOCCOCCOCCOCCO1	264.31536	1,4,7,10,13,16-hexaoxacyclooctadecane	ethylene oxide cyclic hexamer	InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2	XEZNGIUYQVAUSS-UHFFFAOYSA-N	18-crown-6	C12H24O6	18-crown-6 ether		chebi:37408		beilstein	1619616;	;cas	17455-13-9;	;gmelin	4535;	;formula	C12H24O6
chebi:118977				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]-1-phenylmethanesulfonamide		C20H30N4O4S	422.543	RRAIEYROWAKKHB-NLWGTHIKSA-N	InChI=1S/C20H30N4O4S/c1-15(2)19-12-24(23-21-19)11-10-17-8-9-18(20(13-25)28-17)22-29(26,27)14-16-6-4-3-5-7-16/h3-7,12,15,17-18,20,22,25H,8-11,13-14H2,1-2H3/t17-,18+,20+/m0/s1	CC(C)C1=CN(N=N1)CC[C@@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)CC3=CC=CC=C3				lincs	LSM-30426;	;formula	C20H30N4O4S
chebi:109237				8-[[4-[2-furanyl(oxo)methyl]-1-piperazinyl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione		BCWXIMFFQBZFRO-UHFFFAOYSA-N	CCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(=O)C4=CC=CO4	InChI=1S/C20H26N6O4/c1-4-7-26-15(21-17-16(26)19(28)23(3)20(29)22(17)2)13-24-8-10-25(11-9-24)18(27)14-6-5-12-30-14/h5-6,12H,4,7-11,13H2,1-3H3	414.459	C20H26N6O4				lincs	LSM-20634;	;formula	C20H26N6O4
chebi:89682				DG(20:4(5Z,8Z,11Z,14Z)/16:0/0:0)		InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,25,27,37,40H,3-10,12,14-16,19,21,23-24,26,28-36H2,1-2H3/b13-11-,18-17-,22-20-,27-25-/t37-/m0/s1	Diacylglycerol(36:4)	DG(20:4/16:0)	DAG(20:4/16:0)	DG(20:4n6/16:0)	Diacylglycerol(20:4w6/16:0)	DAG(36:4)	Diglyceride	Diacylglycerol	DG(20:4w6/16:0)	(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	DG(36:4)	C39H68O5	Diacylglycerol(20:4n6/16:0)	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O	DAG(20:4w6/16:0)	1-Arachidonoyl-2-palmitoyl-sn-glycerol	616.956	Diacylglycerol(20:4/16:0)	MPIXRXDQNLLCPW-HOXKCEEVSA-N	DAG(20:4n6/16:0)		chebi:18035		hmdb	HMDB07504;	;pmid	20671299;	;formula	C39H68O5
chebi:98838				(2S,3R,4R)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]-2-azetidinecarbonitrile		C18H18N2O2	BGJLKNVJWQWPQD-SOLBZPMBSA-N	294.348	InChI=1S/C18H18N2O2/c1-22-17-5-3-2-4-14(17)12-6-8-13(9-7-12)18-15(10-19)20-16(18)11-21/h2-9,15-16,18,20-21H,11H2,1H3/t15-,16+,18-/m1/s1	COC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3[C@@H](N[C@@H]3C#N)CO				lincs	LSM-10217;	;formula	C18H18N2O2
chebi:128886				[(8S,9R,10R)-6-(4-oxanylmethyl)-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		421.576	InChI=1S/C26H35N3O2/c30-19-25-26(22-7-5-21(6-8-22)23-4-3-11-27-16-23)24-18-28(12-1-2-13-29(24)25)17-20-9-14-31-15-10-20/h3-8,11,16,20,24-26,30H,1-2,9-10,12-15,17-19H2/t24-,25+,26-/m1/s1	C1CCN2[C@H](CN(C1)CC3CCOCC3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CN=CC=C5	RJZMBPWJQGQEHM-UODIDJSMSA-N	C26H35N3O2				lincs	LSM-40438;	;formula	C26H35N3O2
chebi:74759				alpha-methylhistamine		125.17160	CC(N)Cc1cnc[nH]1	C6H11N3	XNQIOISZPFVUFG-UHFFFAOYSA-N	InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)	1-(1H-imidazol-5-yl)propan-2-amine				cas	6986-90-9;	;wikipedia	Alpha-Methylhistamine;	;pmid	9131398	20045936;	;formula	C6H11N3;	;reaxys	956816
chebi:28300		chebi:24316	chebi:5432		glutamine		glutamine	glutamic acid gamma-amide	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)	146.14458	Glutaminsaeure-5-amid	Glutamin	C5H10N2O3	2,5-diamino-5-oxopentanoic acid	Hgln	ZDXPYRJPNDTMRX-UHFFFAOYSA-N	2-Aminoglutaramic acid	Glutamine	NC(CCC(N)=O)C(O)=O	2-amino-4-carbamoylbutanoic acid		chebi:33704		wikipedia	Glutamine;	;beilstein	1723795;	;kegg	C00303;	;formula	C5H10N2O3;	;gmelin	27318;	;cas	585-21-7	6899-04-3;	;reaxys	1723795;	;knapsack	C00001359
chebi:35831				diatomic arsenic		As2				formula	As2
chebi:107785				5-[[1-oxo-3-(3-oxo-4H-quinoxalin-2-yl)propoxy]methyl]-2-furancarboxylic acid ethyl ester		InChI=1S/C19H18N2O6/c1-2-25-19(24)16-9-7-12(27-16)11-26-17(22)10-8-15-18(23)21-14-6-4-3-5-13(14)20-15/h3-7,9H,2,8,10-11H2,1H3,(H,21,23)	C19H18N2O6	CCOC(=O)C1=CC=C(O1)COC(=O)CCC2=NC3=CC=CC=C3NC2=O	370.357	SGTQUPZGIHJJBN-UHFFFAOYSA-N				lincs	LSM-19162;	;formula	C19H18N2O6
chebi:95488				3-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		C26H33N3O4S	PCKDIUISIKHUJW-MHPIHPPYSA-N	483.625	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	InChI=1S/C26H33N3O4S/c1-18-14-29(19(2)17-30)34(31,32)26-10-9-23(22-6-4-5-21(11-22)13-27)12-24(26)33-25(18)16-28(3)15-20-7-8-20/h4-6,9-12,18-20,25,30H,7-8,14-17H2,1-3H3/t18-,19-,25-/m0/s1		chebi:18379		lincs	LSM-6867;	;formula	C26H33N3O4S
chebi:68834				dehydroisoandrosterone 3-glucuronide		dehydroisoandrosterone glucopyranuronoside	[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H])O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	C25H36O8	InChI=1S/C25H36O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-29H,4-11H2,1-2H3,(H,30,31)/t13-,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1	GLONBVCUAVPJFV-PCDHEYSGSA-N	dehydroepiandrosterone 3-glucuronide	(3beta)-17-oxoandrost-5-en-3-yl beta-D-glucopyranosiduronic acid	464.54850	Dehydroepiandrosterone glucopyranuronoside		chebi:26763		lipid_maps_instance	LMST05010045;	;hmdb	HMDB10327	HMDB10348;	;pmid	22770225;	;formula	C25H36O8;	;reaxys	66896
chebi:72093				phosphatidylserine 44:1(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS(44:1)	phosphatidylserine(44:1)	PS 44:1	901.2638	C50H95NO10P		chebi:57262		formula	C50H95NO10P
chebi:76204				(2S)-2-(4-\{[(1R,2S)-2-hydroxycyclopentyl]methyl\}phenyl)propanoic acid		loxoprofen-SRS	C15H20O3	InChI=1S/C15H20O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13-14,16H,2-4,9H2,1H3,(H,17,18)/t10-,13+,14-/m0/s1	C[C@H](C(O)=O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1	248.31750	loxoprofen active metabolite	SHAHPWSYJFYMRX-GDLCADMTSA-N	(2S)-2-(4-{[(1R,2S)-2-hydroxycyclopentyl]methyl}phenyl)propanoic acid		chebi:23495	chebi:25384		pmid	15501405	16272692	14980665	16406342	9831331	9650852;	;formula	C15H20O3;	;reaxys	5745713
chebi:69235				(Z)-4-methoxy-2,2-bipyridine-6-carbaldehyde oxime		InChI=1S/C12H11N3O2/c1-17-10-6-9(8-14-16)15-12(7-10)11-4-2-3-5-13-11/h2-8,16H,1H3/b14-8-	229.23460	C12H11N3O2	(Z)-N-hydroxy-1-(4-methoxy-2,2'-bipyridin-6-yl)methanimine	JCTRJRHLGOKMCF-ZSOIEALJSA-N	COc1cc(\\C=N/O)nc(c1)-c1ccccn1		chebi:35618	chebi:22307		chemspider	10401558;	;pmid	21770434;	;formula	C12H11N3O2;	;reaxys	5744144
chebi:9137				sibutramine		1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine	C17H26ClN	CC(C)CC(N(C)C)C1(CCC1)c1ccc(Cl)cc1	Sibutramine	Medaria	Meridia	Reductil	InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3	UNAANXDKBXWMLN-UHFFFAOYSA-N	Butramin	279.84800				wikipedia	Sibutramine;	;lincs	LSM-5000;	;kegg	D08513	C07247;	;formula	C17H26ClN;	;drugbank	DB01105;	;cas	106650-56-0;	;patent	CN101897685	CN101890017;	;pmid	23777987	23543553	23776614	23677499	23625194	23406184	22830954	23576325
chebi:119186				LSM-30635		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	467.601	LMVCYSKFVOVAPA-OHUGHZGNSA-N	C27H37N3O4	InChI=1S/C27H37N3O4/c1-18(2)28-27(33)29(5)15-25-19(3)14-30(20(4)16-31)26(32)24-13-9-8-12-23(24)22-11-7-6-10-21(22)17-34-25/h6-13,18-20,25,31H,14-17H2,1-5H3,(H,28,33)/t19-,20+,25-/m1/s1				lincs	LSM-30635;	;formula	C27H37N3O4
chebi:43613				(2E)-3-[(2S,3aR,7aS)-4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid		378.50390	WFLQBFXZEVUXMT-VBSDQIERSA-N	InChI=1S/C25H30O3/c1-24(2)12-13-25(3,4)21-14-16(8-10-20(21)24)18-6-5-7-22-19(18)15-17(28-22)9-11-23(26)27/h5-11,14,17,19,22H,12-13,15H2,1-4H3,(H,26,27)/b11-9+/t17-,19-,22+/m1/s1	(2E)-3-[(2S,3aR,7aS)-4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid	C25H30O3	(S)-(2E)-3[4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-2-NAPHTHALENYL)TETRAHYDRO-1-BENZOFURAN-2-YL]-2-PROPENOIC ACID	[H]OC(=O)C(\\[H])=C(/[H])[C@@]1([H])O[C@@]2([H])C([H])=C([H])C([H])=C(c3c([H])c([H])c4c(c3[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C4(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C1([H])[H]				pdbechem	L79;	;formula	C25H30O3
chebi:58739		chebi:58740		2-aminobut-2-enoate		2-aminobut-2-enoate	InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/p-1	[H]C(C)=C(N)C([O-])=O	C4H6NO2	100.09590	PAWSVPVNIXFKOS-UHFFFAOYSA-M		chebi:33558		formula	C4H6NO2
chebi:129277				(6S,7S,8R)-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		VMZNVRZPRJWEKA-CUYJMHBOSA-N	C26H27FN2O3	CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC(=CC=C4)F	InChI=1S/C26H27FN2O3/c1-17(2)5-3-6-18-9-11-19(12-10-18)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)20-7-4-8-21(27)13-20/h4,7-13,17,22-23,25,30H,5,14-16H2,1-2H3/t22-,23+,25+/m1/s1	434.504				lincs	LSM-40828;	;formula	C26H27FN2O3
chebi:89336				DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0/0:0)		Diacylglycerol	1-Docosahexaenoyl-2-stearoyl-sn-glycerol	Diglyceride	DAG(22:6n3/18:0)	Diacylglycerol(22:6n3/18:0)	DAG(40:6)	669.030	O(C[C@](CO)(OC(CCCCCCCCCCCCCCCCC)=O)[H])C(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	(2S)-3-hydroxy-2-(octadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,41,44H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-40H2,1-2H3/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31-/t41-/m0/s1	DG(22:6n3/18:0)	DAG(22:6w3/18:0)	Diacylglycerol(22:6/18:0)	Diacylglycerol(22:6w3/18:0)	Diacylglycerol(40:6)	FEIXBHFPDYRMBE-ATZSXMIDSA-N	DAG(22:6/18:0)	C43H72O5	DG(40:6)	DG(22:6w3/18:0)	DG(22:6/18:0)		chebi:18035		hmdb	HMDB07767;	;pmid	20671299;	;formula	C43H72O5
chebi:66358				Vilmorrianone		C23H27NO5	[H][C@]12C[C@]3([H])[C@@]4(CC1=C)C(=O)C(=O)[C@]1([H])[C@@]5(C)C[C@@H](C[C@@]31[C@]([H])(N(C)C5)[C@@]4([H])C2=O)OC(C)=O	397.46420	InChI=1S/C23H27NO5/c1-10-6-22-14-5-13(10)16(26)15(22)19-23(14)8-12(29-11(2)25)7-21(3,9-24(19)4)18(23)17(27)20(22)28/h12-15,18-19H,1,5-9H2,2-4H3/t12-,13-,14+,15+,18+,19+,21-,22+,23+/m0/s1	MCKIOPXSFPCTTR-NGELOBKFSA-N				pmid	17226159	9170290;	;formula	C23H27NO5
chebi:3354		chebi:380571		candoxatrilat		C20H33NO7	Candoxatrilat	ACZWIDANLCXHBM-HRCADAONSA-N	399.47850	candoxatrilat	InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/t14-,15-,16+/m0/s1	COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(O)=O	cis-4-[({1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentyl}carbonyl)amino]cyclohexanecarboxylic acid	candoxatrilate	4-({1-[(S)-2-Carboxy-3-(2-methoxy-ethoxy)-propyl]-cyclopentanecarbonyl}-amino)-cyclohexanecarboxylic acid		chebi:35692	chebi:35735		cas	123898-42-0	123122-54-3;	;drugbank	DB00616;	;kegg	D03349	C11721;	;beilstein	8365079;	;formula	399.47850	C20H33NO7
chebi:87991				(2R)-2-[(1R)-14-\{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl\}-1-hydroxytetradecyl]hexacosanoate		InChI=1S/C79H154O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-50-54-58-62-66-70-75-74-76(75)71-67-63-59-55-51-49-53-57-61-65-69-73-78(80)77(79(81)82)72-68-64-60-56-52-48-46-44-42-40-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,75-78,80H,3-33,36-74H2,1-2H3,(H,81,82)/p-1/b35-34-/t75?,76?,77-,78-/m1/s1	1151.061	C(CCCCCC1C(C1)CCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCCCC	C79H153O3	KDYIABBZMLDLHA-MYDHLENQSA-M	(2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoate	C80 alpha-mycolate type-3 (l=19, m=14, n=13, p=23)		chebi:59835	chebi:58950	chebi:25436	chebi:82680		pmid	12055308;	;formula	C79H153O3
chebi:31831				Methyl acetyl ricinoleate		C21H38O4	354.525	CMOYPQWMTBSLJK-KAMYIIQDSA-N	CCCCCCC(C\\C=C/CCCCCCCC(=O)OC)OC(C)=O	InChI=1S/C21H38O4/c1-4-5-6-13-16-20(25-19(2)22)17-14-11-9-7-8-10-12-15-18-21(23)24-3/h11,14,20H,4-10,12-13,15-18H2,1-3H3/b14-11-	Methyl acetyl ricinoleate		chebi:25248		cas	140-03-4;	;kegg	C12280;	;formula	C21H38O4
chebi:117261				2-(3,5-dimethyl-1-pyrazolyl)benzonitrile		197.236	CC1=CC(=NN1C2=CC=CC=C2C#N)C	InChI=1S/C12H11N3/c1-9-7-10(2)15(14-9)12-6-4-3-5-11(12)8-13/h3-7H,1-2H3	NLASKPKNIAXNMH-UHFFFAOYSA-N	C12H11N3				lincs	LSM-28710;	;formula	C12H11N3
chebi:6945				Miraxanthin-I		Miraxanthin-I	InChI=1S/C14H18N2O7S/c1-24(23)5-3-9(12(17)18)15-4-2-8-6-10(13(19)20)16-11(7-8)14(21)22/h2,4,6,9,11,16H,3,5,7H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b8-2-,15-4-	C14H18N2O7S	CS(=O)CCC(\\N=C/C=C1CC(NC(=C\\1)C(O)=O)C(O)=O)C(O)=O	358.369	KRWNKOCPQBHMPM-CEEUPZOTSA-N		chebi:83925		cas	5296-79-7;	;kegg	C08554;	;knapsack	C00001595;	;formula	C14H18N2O7S
chebi:30747		chebi:20334	chebi:1803	chebi:49369		4-chlorobenzoic acid		4-Chlorobenzoic acid	InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)	C7H5ClO2	p-chlorbenzoic acid	156.56610	4-chlorobenzoic acid	4-CHLORO-BENZOIC ACID	XRHGYUZYPHTUJZ-UHFFFAOYSA-N	OC(=O)c1ccc(Cl)cc1	p-chlorobenzoic acid		chebi:51967		beilstein	907196;	;pdbechem	174;	;kegg	C02370;	;gmelin	3034;	;formula	C7H5ClO2;	;cas	74-11-3;	;drugbank	DB03728;	;reaxys	907196;	;metacyc	CPD-615;	;pmid	24222753	23529656	22142728	21184141	21595458
chebi:90497				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:0)		alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-tetracosanoylsphingosine	XTRKEFMNBBXYJG-NEVHZRMISA-N	InChI=1S/C112H194N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-76(139)118-62(63(132)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)56-158-102-89(147)88(146)92(74(54-125)161-102)163-104-91(149)100(93(75(55-126)162-104)164-101-81(117-61(7)131)94(84(142)70(50-121)159-101)165-103-90(148)99(85(143)71(51-122)160-103)172-111(107(154)155)46-66(135)78(114-58(4)128)96(169-111)83(141)69(138)49-120)173-112(108(156)157)47-67(136)80(116-60(6)130)98(171-112)87(145)73(53-124)167-110(106(152)153)45-65(134)79(115-59(5)129)97(170-110)86(144)72(52-123)166-109(105(150)151)44-64(133)77(113-57(3)127)95(168-109)82(140)68(137)48-119/h40,42,62-75,77-104,119-126,132-138,140-149H,8-39,41,43-56H2,1-7H3,(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,139)(H,150,151)(H,152,153)(H,154,155)(H,156,157)/b42-40+/t62-,63+,64-,65-,66-,67-,68+,69+,70+,71+,72+,73+,74+,75+,77+,78+,79+,80+,81+,82+,83+,84-,85-,86+,87+,88+,89+,90+,91+,92+,93-,94+,95+,96+,97+,98+,99-,100+,101-,102+,103-,104-,109+,110+,111-,112-/m0/s1	[C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@H](O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O)CO)O)[H])(C(O)=O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@@H]([C@H]5O)O)CO)CO)O[C@H]6[C@@H]([C@H]([C@@H](O)[C@H](O6)CO)O[C@H]7[C@@H]([C@@H](O[C@]8(O[C@]([C@@H]([C@H](C8)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C(O)=O)[C@H]([C@H](O7)CO)O)O)NC(C)=O	NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer(d18:1/24:0)	GQ1-d18:1/24:0	C112H194N6O55	2504.750	(2S,3R,4E)-3-hydroxy-2-(tetradecanoylamino)octadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside		chebi:87994		formula	C112H194N6O55
chebi:7821				Oxantel pamoate		Oxantel pamoate	C23H16O6.C13H16N2O				cas	68813-55-8;	;kegg	D00806;	;formula	C23H16O6.C13H16N2O
chebi:97432				(2S,3S,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile		VFHDDKSZNLSDOB-XPNTWCBSSA-N	C24H22N2O3	InChI=1S/C24H22N2O3/c1-29-22-5-3-2-4-17(22)9-6-16-7-10-18(11-8-16)23-20(14-25)26(21(23)15-27)24(28)19-12-13-19/h2-5,7-8,10-11,19-21,23,27H,12-13,15H2,1H3/t20-,21-,23+/m1/s1	386.444	COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)C4CC4)CO				lincs	LSM-8811;	;formula	C24H22N2O3
chebi:28919		chebi:23973	chebi:4872	chebi:42342		estrone 3-O-(beta-D-glucuronide)		C25H32O7	InChI=1S/C25H32O7/c1-12-20(27)22(23(29)30)32-24(21(12)28)31-14-4-6-15-13(11-14)3-5-17-16(15)9-10-25(2)18(17)7-8-19(25)26/h4,6,11-12,16-18,20-22,24,27-28H,3,5,7-10H2,1-2H3,(H,29,30)/t12-,16+,17+,18-,20-,21+,22-,24+,25-/m0/s1	Estrone beta-D-glucuronide	17-oxoestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid	Estrone glucuronide	DIJRJJIYICXGMW-BMNUZZKLSA-N	estrone 3-glucosiduronic acid	Estrone 3-glucuronide	444.51740	[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](C)[C@H]3O)C(O)=O)ccc21		chebi:26763		cas	2479-90-5;	;kegg	C11133;	;pmid	9261086;	;formula	C25H32O7;	;lipid_maps_instance	LMST05010011
chebi:111436				N-cyclohexyl-4-(4-nitrophenyl)-1-piperazinecarbothioamide		C1CCC(CC1)NC(=S)N2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-]	InChI=1S/C17H24N4O2S/c22-21(23)16-8-6-15(7-9-16)19-10-12-20(13-11-19)17(24)18-14-4-2-1-3-5-14/h6-9,14H,1-5,10-13H2,(H,18,24)	348.465	C17H24N4O2S	IAFFAWSDWUDDKZ-UHFFFAOYSA-N				lincs	LSM-22892;	;formula	C17H24N4O2S
chebi:77459				dextrobupivacaine(1+)		CCCC[NH+]1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	289.43510	InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/p+1/t16-/m1/s1	C18H29N2O	(2R)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium	dextrobupivacaine cation	LEBVLXFERQHONN-MRXNPFEDSA-O		chebi:77457		formula	C18H29N2O
chebi:73106				(9Z)-3-hydroxydodecenoylcarnitine		3-{[(9Z)-3-hydroxydodec-9-enoyl]oxy}-4-(trimethylammonio)butanoate	cis-3-hydroxydodec-9-enoylcarnitine	C19H35NO5	3-{[(9Z)-3-hydroxydodec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoate	InChI=1S/C19H35NO5/c1-5-6-7-8-9-10-11-12-16(21)13-19(24)25-17(14-18(22)23)15-20(2,3)4/h6-7,16-17,21H,5,8-15H2,1-4H3/b7-6-	357.48490	CC\\C=C/CCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	PKPXVGIKUXUYEF-SREVYHEPSA-N		chebi:33308	chebi:17387		pmid	23315938;	;formula	C19H35NO5
chebi:50073				p-menthadiene		C10H16				formula	C10H16
chebi:81828				Pyraflufen-ethyl		413.17600	CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl	C15H13Cl2F3N2O4	InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3	APTZNLHMIGJTEW-UHFFFAOYSA-N				cas	129630-19-9;	;kegg	C18554;	;formula	C15H13Cl2F3N2O4
chebi:120194				1-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]-3-propan-2-ylurea		C19H31N3O5S	413.533	CC(C)NC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CCNS(=O)(=O)CC2=CC=CC=C2	WDDVSYGCEMHEAU-RCCFBDPRSA-N	InChI=1S/C19H31N3O5S/c1-14(2)21-19(24)22-17-9-8-16(27-18(17)12-23)10-11-20-28(25,26)13-15-6-4-3-5-7-15/h3-7,14,16-18,20,23H,8-13H2,1-2H3,(H2,21,22,24)/t16-,17+,18+/m0/s1				lincs	LSM-31637;	;formula	C19H31N3O5S
chebi:87765				L-ribonic acid		QXKAIJAYHKCRRA-HZLVTQRSSA-N	(2S,3S,4S)-2,3,4,5-tetrahydroxypentanoic acid	L-ribonic acid	InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4-/m0/s1	166.130	C5H10O6	O[C@@H]([C@@H](O)CO)[C@H](O)C(O)=O		chebi:33511		cas	710941-59-6;	;reaxys	1724267;	;formula	C5H10O6
chebi:103093				N-[(1S,3R,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4	388.458	PPHZKQYZEIZDOF-GXLIZGDTSA-N	InChI=1S/C21H28N2O5/c1-23(2)20(26)10-14-9-16-15-8-13(22-19(25)7-12-3-4-12)5-6-17(15)28-21(16)18(11-24)27-14/h5-6,8,12,14,16,18,21,24H,3-4,7,9-11H2,1-2H3,(H,22,25)/t14-,16-,18+,21+/m1/s1	C21H28N2O5				lincs	LSM-14438;	;formula	C21H28N2O5
chebi:50601		chebi:7464	chebi:50600		N(alpha)-methyl-L-histidine		N-Methyl-L-histidine	CYZKJBZEIFWZSR-LURJTMIESA-N	N-methyl-L-histidine	(2S)-3-(1H-imidazol-4-yl)-2-(methylamino)propanoic acid	InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1	Nalpha-Methylhistidine	CN[C@@H](Cc1c[nH]cn1)C(O)=O	C7H11N3O2	169.18126		chebi:21911		cas	24886-03-1;	;kegg	C03298;	;formula	C7H11N3O2	169.18126;	;beilstein	84027;	;reaxys	84027;	;metacyc	CPD-15285
chebi:129974				(6R,7R,8S)-8-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		452.568	C25H28N2O4S	CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4C	YGJZTJCUYCBWQH-SGIRGMQISA-N	InChI=1S/C25H28N2O4S/c1-3-4-5-9-19-11-13-20(14-12-19)25-21-15-26(16-24(29)27(21)22(25)17-28)32(30,31)23-10-7-6-8-18(23)2/h6-8,10-14,21-22,25,28H,3-4,15-17H2,1-2H3/t21-,22+,25+/m0/s1				lincs	LSM-41525;	;formula	C25H28N2O4S
chebi:90111				Methyl violet 2B(1+)		4-{bis[4-(dimethylamino)phenyl]methylidene}cyclohexa-2,5-dien-1-iminium	InChI=1S/C23H25N3/c1-25(2)21-13-7-18(8-14-21)23(17-5-11-20(24)12-6-17)19-9-15-22(16-10-19)26(3)4/h5-16,24H,1-4H3/p+1	Methyl violet 2B cation	C1(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C=CC(=[NH2+])C=C1	C23H26N3	344.473	XYSSGYHHAUSTHC-UHFFFAOYSA-O				formula	C23H26N3
chebi:82996				(3Z)-dec-3-en-1-ylsulfamate		(3Z)-dec-3-en-1-ylsulfamate	CCCCCC\\C=C/CCNS([O-])(=O)=O	234.33600	InChI=1S/C10H21NO3S/c1-2-3-4-5-6-7-8-9-10-11-15(12,13)14/h7-8,11H,2-6,9-10H2,1H3,(H,12,13,14)/p-1/b8-7-	WBTJXIONXAFNAJ-FPLPWBNLSA-M	C10H20NO3S		chebi:61660		pmid	18175994;	;formula	C10H20NO3S;	;reaxys	15864351
chebi:117941				2-[(2S,5R,6S)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(4-phenylphenyl)acetamide		C26H30N4O5	HUTGYGSTODGUGG-YTFSRNRJSA-N	478.541	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	InChI=1S/C26H30N4O5/c1-16-25(17(2)35-30-16)29-26(33)28-22-13-12-21(34-23(22)15-31)14-24(32)27-20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,21-23,31H,12-15H2,1-2H3,(H,27,32)(H2,28,29,33)/t21-,22+,23+/m0/s1				lincs	LSM-29390;	;formula	C26H30N4O5
chebi:51024				metixene		metixeno	1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine	C20H23NS	InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3	Methixen	metixene	309.46936	MJFJKKXQDNNUJF-UHFFFAOYSA-N	Metisene	metixenum	CN1CCCC(CC2c3ccccc3Sc3ccccc23)C1				wikipedia	Metixene;	;cas	4969-02-2;	;lincs	LSM-1467;	;formula	C20H23NS;	;beilstein	267181;	;drugbank	DB00340
chebi:34835				Methandriol dipropionate		Methandriol dipropionate	InChI=1S/C26H40O4/c1-6-22(27)29-18-10-13-24(3)17(16-18)8-9-19-20(24)11-14-25(4)21(19)12-15-26(25,5)30-23(28)7-2/h8,18-21H,6-7,9-16H2,1-5H3/t18-,19+,20-,21-,24-,25-,26-/m0/s1	C26H40O4	YUKFLTKJFMBYJM-QNSWYLPSSA-N	CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)OC(=O)CC)[C@@H]3CC=C2C1	416.594				cas	3593-85-9;	;kegg	C14634	D08197;	;formula	C26H40O4
chebi:107437				2-[6-(carboxymethyl)-9-ethyl-3-carbazolyl]acetic acid		CCN1C2=C(C=C(C=C2)CC(=O)O)C3=C1C=CC(=C3)CC(=O)O	C18H17NO4	SPUIFQHIGRNTFJ-UHFFFAOYSA-N	InChI=1S/C18H17NO4/c1-2-19-15-5-3-11(9-17(20)21)7-13(15)14-8-12(10-18(22)23)4-6-16(14)19/h3-8H,2,9-10H2,1H3,(H,20,21)(H,22,23)	311.333				lincs	LSM-18792;	;formula	C18H17NO4
chebi:111577				N-[[(2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO	C23H35N5O5S	InChI=1S/C23H35N5O5S/c1-16-11-28(17(2)14-29)23(30)10-18-9-19(25(3)4)7-8-20(18)33-21(16)12-27(6)34(31,32)22-13-26(5)15-24-22/h7-9,13,15-17,21,29H,10-12,14H2,1-6H3/t16-,17-,21+/m0/s1	493.621	XKGXVARXDYWWSM-XGHQBKJUSA-N		chebi:23665		lincs	LSM-22991;	;formula	C23H35N5O5S
chebi:78018				dodecylphosphocholine		CCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C	dodecyl 2-(trimethylazaniumyl)ethyl phosphate	dodecyl 2-(trimethylammonio)ethyl phosphate	351.46170	InChI=1S/C17H38NO4P/c1-5-6-7-8-9-10-11-12-13-14-16-21-23(19,20)22-17-15-18(2,3)4/h5-17H2,1-4H3	QBHFVMDLPTZDOI-UHFFFAOYSA-N	C17H38NO4P		chebi:36700		reaxys	3980150;	;formula	C17H38NO4P;	;pmid	23966088	23364831	24157718	23527530
chebi:28075		chebi:992	chebi:19445		2-amino-2-methylbutanoic acid		2-Amino-2-methylbutanoate	2-amino-2-methylbutanoate	C5H11NO2	GCHPUFAZSONQIV-UHFFFAOYSA-N	117.147	CCC(C)(N)C(O)=O	InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)		chebi:22918	chebi:83925		kegg	C03571;	;formula	C5H11NO2
chebi:87422				isoamyl butyrate		CCCC(=O)OCCC(C)C	Isopentyl butanoate	C9H18O2	Isoamyl butanoate	158.23800	3-methylbutyl butanoate	PQLMXFQTAMDXIZ-UHFFFAOYSA-N	InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3	butyric acid isopentyl ester	isopentyl butyrate		chebi:50477		cas	106-27-4;	;hmdb	HMDB40221;	;pmid	25935327	25236191;	;formula	C9H18O2;	;reaxys	1702557
chebi:103821				LSM-15165		RSLDQNPUEWIABH-PHVLTXCSSA-N	InChI=1S/C30H33F2N3O5S/c1-20-17-35(21(2)19-36)41(38,39)29-14-11-23(10-9-22-7-5-4-6-8-22)15-27(29)40-28(20)18-34(3)30(37)33-26-16-24(31)12-13-25(26)32/h4-16,20-21,28,36H,17-19H2,1-3H3,(H,33,37)/t20-,21+,28-/m1/s1	585.664	C30H33F2N3O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@@H](C)CO				lincs	LSM-15165;	;formula	C30H33F2N3O5S
chebi:86503				5'-TTTTT-3'P		CNKIAEDEMAZRJE-OPOFJALESA-N	Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(O)=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)[C@@H](CO)O2)c(=O)[nH]c1=O	thymidylyl-(3'->5')-thymidylyl-(3'->5')-thymidylyl-(3'->5')-thymidylyl-(3'->5')-3'-thymidylic acid	C50H67N10O36P5	1538.98120	InChI=1S/C50H67N10O36P5/c1-21-11-56(46(67)51-41(21)62)36-6-26(31(16-61)87-36)93-98(75,76)84-18-33-28(8-38(89-33)58-13-23(3)43(64)53-48(58)69)95-100(79,80)86-20-35-30(10-40(91-35)60-15-25(5)45(66)55-50(60)71)96-101(81,82)85-19-34-29(9-39(90-34)59-14-24(4)44(65)54-49(59)70)94-99(77,78)83-17-32-27(92-97(72,73)74)7-37(88-32)57-12-22(2)42(63)52-47(57)68/h11-15,26-40,61H,6-10,16-20H2,1-5H3,(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,51,62,67)(H,52,63,68)(H,53,64,69)(H,54,65,70)(H,55,66,71)(H2,72,73,74)/t26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+/m0/s1	5(dT)p	TpTpTpTpTp				reaxys	5113840;	;formula	C50H67N10O36P5;	;pmid	26085093
chebi:3462				Casuarinin		MMQXBTULXAEKQE-VSLJGAQWSA-N	O[C@@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(O)c3-c1c(O)c(O)c(O)cc1C(=O)O[C@H]2[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c(O)cc2C(=O)OC[C@H]1OC(=O)c1cc(O)c(O)c(O)c1	InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32+,34-,35+,36+/m1/s1	Casuarinin	936.647	C41H28O26				cas	79786-01-9;	;kegg	C10213;	;knapsack	C00002910;	;formula	C41H28O26
chebi:113315				4-fluoro-N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@@H](C)CO	InChI=1S/C22H32FN5O5S/c1-16-11-28(17(2)14-29)22(30)5-4-10-27-12-19(24-25-27)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,12,16-17,21,29H,4-5,10-11,13-15H2,1-3H3/t16-,17-,21-/m0/s1	C22H32FN5O5S	497.585	RIYOEJIKZKGUHQ-FIKGOQFSSA-N		chebi:24995		lincs	LSM-24726;	;formula	C22H32FN5O5S
chebi:116636				1-[4-[2-(4-bromophenoxy)-1-oxoethyl]-1-piperazinyl]-2-(4-methoxyphenoxy)ethanone		InChI=1S/C21H23BrN2O5/c1-27-17-6-8-19(9-7-17)29-15-21(26)24-12-10-23(11-13-24)20(25)14-28-18-4-2-16(22)3-5-18/h2-9H,10-15H2,1H3	463.322	C21H23BrN2O5	GZQNRHADMHEPNR-UHFFFAOYSA-N	COC1=CC=C(C=C1)OCC(=O)N2CCN(CC2)C(=O)COC3=CC=C(C=C3)Br		chebi:51683		lincs	LSM-28091;	;formula	C21H23BrN2O5
chebi:61012				alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp		GalNAcalpha1->3(Fucalpha1->2)Galbeta	alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal	alpha-L-fucosyl-(1->2)-[alpha-D-N-acetylgalactosaminyl-(1->3)]-beta-D-galactose	blood group A trisaccharide	GalNAcalpha1-3(Fucalpha1-2)Galbeta	HUMHYXGDUOGHTG-NCTIFWBYSA-N	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C20H35NO15/c1-5-10(25)14(29)15(30)20(32-5)36-17-16(12(27)8(4-23)33-18(17)31)35-19-9(21-6(2)24)13(28)11(26)7(3-22)34-19/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12-,13+,14+,15-,16-,17+,18+,19+,20-/m0/s1	alpha-D-N-acetylgalactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactose	529.48960	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranose	blood group A type 1 trisaccharide	2-acetamido-2-deoxy-alpha-D-galactosyl-(1->3)-[6-deoxy-alpha-L-galactosyl-(1->2)]-beta-D-galactose	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactose	GalNAcalpha1,3(Fucalpha1,2)Galbeta	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranose	GalNAca1-3(Fuca1-2)Galb	C20H35NO15	alphaGalNAc1->3(alphaFuc1->2)betaGal	alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal		chebi:35930		pmid	1878409	11679577	16442559	2093727	4104425	7510273	16133831	24749871	7841803	8212667	11342254	19582848	25568069	7521740	19443021	11291690;	;formula	C20H35NO15
chebi:129212				(6R,7R,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-4-ethylsulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C23H30N2O4S	430.562	CGCMBOVQMWYHMO-QNWVGRARSA-N	CCS(=O)(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CCCCC4	InChI=1S/C23H30N2O4S/c1-2-30(28,29)24-14-20-23(21(16-26)25(20)22(27)15-24)19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h10-13,17,20-21,23,26H,2-7,14-16H2,1H3/t20-,21-,23+/m0/s1				lincs	LSM-40763;	;formula	C23H30N2O4S
chebi:68350				4',5,7-trihydroxy-3-methoxyflavone-7-O-rutinoside		DDCXRGLXWQTCFL-ZREHCGJISA-N	InChI=1S/C28H32O15/c1-10-18(31)21(34)23(36)27(40-10)39-9-16-19(32)22(35)24(37)28(43-16)41-13-7-14(30)17-15(8-13)42-25(26(38-2)20(17)33)11-3-5-12(29)6-4-11/h3-8,10,16,18-19,21-24,27-32,34-37H,9H2,1-2H3/t10-,16+,18-,19+,21+,22-,23+,24+,27+,28+/m0/s1	C28H32O15	7-rutinosyl-3-methoxy-kaempferol	COc1c(oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)cc1	5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-4-oxo-4H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	608.54470		chebi:25401		pmid	21261296;	;formula	C28H32O15;	;reaxys	1339825
chebi:14261				feruloyl-CoA		GBXZVJQQDAJGSO-HSJNEKGZSA-N	943.70412	feruloyl-coenzyme A	InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26+,30-/m1/s1	COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)ccc1O	4-hydroxy-3-methoxycinnamoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C31H44N7O19P3S	4-hydroxy-3-methoxycinnamoyl-coenzyme A		chebi:17984		reaxys	7683383;	;formula	C31H44N7O19P3S;	;pmid	19258320	11038271
chebi:97682				N-[(1S,3R,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide		InChI=1S/C27H30F2N2O6/c28-17-1-3-22(29)16(9-17)13-30-25(33)12-19-11-21-20-10-18(31-27(34)15-5-7-35-8-6-15)2-4-23(20)37-26(21)24(14-32)36-19/h1-4,9-10,15,19,21,24,26,32H,5-8,11-14H2,(H,30,33)(H,31,34)/t19-,21-,24+,26+/m1/s1	C27H30F2N2O6	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=C(C=CC(=C5)F)F	516.535	UVPONYOZSFJNDG-HUZKPYMCSA-N				lincs	LSM-9061;	;formula	C27H30F2N2O6
chebi:90924				aurachin A		rel-(2R,5E)-6,10-dimethyl-2-[(2S)4-methyl-5-oxido-1,2-dihydrofuro[2,3-c]quinolin-2-yl]undeca-5,9-dien-2-ol	aurichan-A	C25H33NO3	InChI=1S/C25H33NO3/c1-17(2)10-8-11-18(3)12-9-15-25(5,27)23-16-21-20-13-6-7-14-22(20)26(28)19(4)24(21)29-23/h6-7,10,12-14,23,27H,8-9,11,15-16H2,1-5H3/b18-12+/t23-,25+/m1/s1	ZEUIHPOXFICJIT-ZVWRMSPBSA-N	395.535	C1=CC=2C(C=C1)=[N+](C(=C3C2C[C@@](O3)([C@](CC/C=C(/CCC=C(C)C)\\C)(O)C)[H])C)[O-]		chebi:26878		cas	108354-15-0;	;metacyc	CPD-15911;	;reaxys	19439470;	;formula	C25H33NO3;	;pmid	21979787	24367422	18989924	3106289
chebi:68041				12-epi-deoxoscalarin		(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-13-yl acetate	C27H42O4	InChI=1S/C27H42O4/c1-16(28)31-21-14-20-25(4)12-7-11-24(2,3)18(25)10-13-26(20,5)19-9-8-17-15-30-23(29)22(17)27(19,21)6/h8,18-23,29H,7,9-15H2,1-6H3/t18-,19-,20+,21+,22+,23+,25-,26-,27+/m0/s1	CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3CO[C@@H](O)[C@@H]3[C@@]12C	IDZDIJBVDDHIIM-MWZFGUNWSA-N	430.62000		chebi:47622		reaxys	3040299;	;formula	C27H42O4;	;pmid	21341710
chebi:73631				Phe-Asp		C13H16N2O5	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O	280.27650	FD	InChI=1S/C13H16N2O5/c14-9(6-8-4-2-1-3-5-8)12(18)15-10(13(19)20)7-11(16)17/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1	L-phenylalanyl-L-aspartic acid	phenylalanylaspartic acid	F-D	HWMGTNOVUDIKRE-UWVGGRQHSA-N	L-Phe-L-Asp		chebi:46761		hmdb	HMDB28991;	;reaxys	8784054;	;formula	C13H16N2O5
chebi:84320				dapdiamide A zwitterion		C12H20N4O5	(2S)-2-{[(2S)-3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-2-azaniumylpropanoyl]amino}-3-methylbutanoate	InChI=1S/C12H20N4O5/c1-6(2)10(12(20)21)16-11(19)7(13)5-15-9(18)4-3-8(14)17/h3-4,6-7,10H,5,13H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)(H,20,21)/b4-3+/t7-,10-/m0/s1	300.31100	dapdiamide A	CC(C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)\\C=C\\C(N)=O)C([O-])=O	JAGLEOBXISHNNM-BRUQVKLWSA-N		chebi:60466		metacyc	CPD-17539;	;formula	C12H20N4O5
chebi:40947		chebi:37214	chebi:40941		bis-tris propane		282.33402	C11H26N2O6	OCC(CO)(CO)NCCCNC(CO)(CO)CO	1,3-bis(tris(hydroxymethyl)methylamino)propane	HHKZCCWKTZRCCL-UHFFFAOYSA-N	InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2	2,2'-(propane-1,3-diyldiimino)bis[2-(hydroxymethyl)propane-1,3-diol]	2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL				cas	64431-96-5;	;pdbechem	B3P;	;formula	282.33402	C11H26N2O6;	;gmelin	1734507;	;beilstein	1786109;	;drugbank	DB02676
chebi:49183		chebi:14802	chebi:36705		phosphatidylcholine(1+)		Lecithin	C[N+](C)(C)CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O	Phosphatidyl-N-trimethylethanolamine	Lecithol	Choline phosphatide	3-sn-Phosphatidylcholine	1,2-Diacyl-sn-glycero-3-phosphocholine	C10H19NO8PR2	Phospholutein	PC	phosphatidylcholines		chebi:35267		cas	8002-43-5;	;wikipedia	Phosphatidylcholine;	;kegg	C00157;	;pmid	15223015	16484204	14761824	11306571	23519169	3196084	14756787	16829536	23543734	18614529	23452035	22922101	19843309	22809594	15008874	11829744	23207112	16882035	11394647;	;formula	C10H19NO8PR2
chebi:107923				5-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-hydroxypropoxy]-2-methyl-1-(phenylmethyl)-3-indolecarboxylic acid ethyl ester		CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC(CN3C(=NC(=N3)C)C)O)CC4=CC=CC=C4)C	C26H30N4O4	462.542	AGFWYRJIAJSVTE-UHFFFAOYSA-N	InChI=1S/C26H30N4O4/c1-5-33-26(32)25-17(2)29(14-20-9-7-6-8-10-20)24-12-11-22(13-23(24)25)34-16-21(31)15-30-19(4)27-18(3)28-30/h6-13,21,31H,5,14-16H2,1-4H3		chebi:46867		lincs	LSM-19300;	;formula	C26H30N4O4
chebi:43278				(1S,2S,5S)-2-(4-glutaridylbenzyl)-5-phenyl-1-cyclohexanol		O[C@H]1C[C@H](CC[C@@H]1c1ccc(cc1)C(=O)NCCCC(O)=O)c1ccccc1	OBWILOKKNDYPLX-HBMCJLEFSA-N	381.46480	C23H27NO4	4-({4-[(1R,2S,4S)-2-hydroxy-4-phenylcyclohexyl]benzoyl}amino)butanoic acid	InChI=1S/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1		chebi:23480	chebi:25384		drugbank	DB07909;	;pmid	9305839;	;formula	C23H27NO4;	;pdb	1AXS
chebi:35968				(2-cis,6-trans)-farnesal		(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienal	YHRUHBBTQZKMEX-PVMFERMNSA-N	C15H24O	220.35046	InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11-	[H]C(=O)\\C=C(\\C)CC\\C=C(/C)CCC=C(C)C		chebi:24012		beilstein	1907073;	;formula	C15H24O
chebi:120092				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3-oxanyl]cyclobutanecarboxamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3CCC3	C21H30N2O4	InChI=1S/C21H30N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,14,16-19,24H,5,8-13H2,1H3,(H,22,25)(H,23,26)/t14-,17-,18-,19+/m1/s1	374.475	PHXITHQOKRDDQC-AXUOBQJMSA-N				lincs	LSM-31535;	;formula	C21H30N2O4
chebi:94847				3-hydroxy-2-phenylpropanoic acid [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] ester		InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1/t14-,15?,16?,17?/m0/s1	304.405	C[N+]1([C@H]2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C	PIPAJLPNWZMYQA-HERJZLIOSA-N	C18H26NO3				lincs	LSM-6065;	;formula	C18H26NO3
chebi:82026				Nitrothal-isopropyl		VJAWBEFMCIINFU-UHFFFAOYSA-N	295.28790	C14H17NO6	CC(C)OC(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)OC(C)C	InChI=1S/C14H17NO6/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)15(18)19/h5-9H,1-4H3		chebi:25553		cas	10552-74-6;	;kegg	C18873;	;formula	C14H17NO6
chebi:33014				cubane		TXWRERCHRDBNLG-UHFFFAOYSA-N	cubane	InChI=1S/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H	Cuban	C12C3C4C1C1C2C3C41	104.14912	C8H8	pentacyclo[4.2.0.0(2,5).0(3,8).0(4,7)]octane				cas	277-10-1;	;beilstein	1901366;	;gmelin	362982;	;formula	C8H8
chebi:86559				4-acetoxy benzaldehyde		para-acetoxybenzaldehyde	4-formylphenyl acetate	C9H8O3	SEVSMVUOKAMPDO-UHFFFAOYSA-N	164.15800	InChI=1S/C9H8O3/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3	CC(=O)Oc1ccc(C=O)cc1		chebi:47622	chebi:22698		cas	878-00-2;	;reaxys	1101359;	;formula	C9H8O3
chebi:2723				Angustibalin		C17H20O5	C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)[C@@]2(C)[C@H]1C=CC2=O	DCNRYQODUSSOKC-HKHYKUHTSA-N	InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12-,14-,15+,17+/m1/s1	Angustibalin	Helenalin 6-acetate	304.338		chebi:37667		cas	10180-86-6;	;kegg	C09293;	;knapsack	C00003211;	;formula	C17H20O5
chebi:28409		chebi:27089	chebi:9663		triacontan-1-ol		Triacontan-1-ol	1-Triacontanol	melissyl alcohol	triacontyl alcohol	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	n-triacontanol	438.81270	C30H62O	REZQBEBOWJAQKS-UHFFFAOYSA-N	InChI=1S/C30H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h31H,2-30H2,1H3	Myricyl alcohol	triacontan-1-ol		chebi:77396	chebi:78145		beilstein	1711965;	;kegg	C08392;	;formula	C30H62O;	;lipid_maps_instance	LMFA05000006;	;cas	593-50-0;	;knapsack	C00001269
chebi:107663				6-methoxy-2-(4-methoxyphenyl)-1-benzopyran-4-one		COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)OC	InChI=1S/C17H14O4/c1-19-12-5-3-11(4-6-12)17-10-15(18)14-9-13(20-2)7-8-16(14)21-17/h3-10H,1-2H3	282.291	ANVFDWBCVDQNEZ-UHFFFAOYSA-N	C17H14O4		chebi:25698		lincs	LSM-19042;	;formula	C17H14O4
chebi:87629				fast blue B		268.26960	QMMMCTXNYMSXLI-UHFFFAOYSA-N	COc1cc(ccc1[N+]#N)-c1ccc([N+]#N)c(OC)c1	3,3'-dimethoxy[1,1'-biphenyl]-4,4'-bis(diazonium)	C14H12N4O2	InChI=1S/C14H12N4O2/c1-19-13-7-9(3-5-11(13)17-15)10-4-6-12(18-16)14(8-10)20-2/h3-8H,1-2H3/q+2	C.I. 37235	C.I.Azoic Diazo Component 48				cas	20282-70-6;	;pmid	25978643	26102595;	;formula	C14H12N4O2;	;reaxys	1499067
chebi:101857				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-morpholinyl)ethanone		InChI=1S/C27H35N3O5/c31-23-17-30(16-20-2-1-3-22(14-20)21-6-8-28-9-7-21)25-5-4-24(35-26(25)19-34-18-23)15-27(32)29-10-12-33-13-11-29/h1-3,6-9,14,23-26,31H,4-5,10-13,15-19H2/t23-,24-,25+,26-/m1/s1	VMOCTUISBGPURH-FXSWLTOZSA-N	C27H35N3O5	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC=CC(=C3)C4=CC=NC=C4)O)O[C@H]1CC(=O)N5CCOCC5	481.585				lincs	LSM-13218;	;formula	C27H35N3O5
chebi:123633				N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		C28H43N5O5S	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	ADGXMFNBEDKQBJ-WOVHNISZSA-N	InChI=1S/C28H43N5O5S/c1-20-14-33(21(2)18-34)28(35)13-23-12-24(30-39(36,37)27-17-32(4)19-29-27)10-11-25(23)38-26(20)16-31(3)15-22-8-6-5-7-9-22/h10-12,17,19-22,26,30,34H,5-9,13-16,18H2,1-4H3/t20-,21-,26-/m0/s1	561.739		chebi:35358		lincs	LSM-35075;	;formula	C28H43N5O5S
chebi:109777				2-(2-phenylethyl)-1,3-benzoxazol-5-amine		JYDYEDVFQNITAL-UHFFFAOYSA-N	C15H14N2O	InChI=1S/C15H14N2O/c16-12-7-8-14-13(10-12)17-15(18-14)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9,16H2	C1=CC=C(C=C1)CCC2=NC3=C(O2)C=CC(=C3)N	238.285				lincs	LSM-21205;	;formula	C15H14N2O
chebi:107927				3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-thiazolidinone		InChI=1S/C17H16N2O3S/c1-21-14-7-3-12(4-8-14)18-17-19(16(20)11-23-17)13-5-9-15(22-2)10-6-13/h3-10H,11H2,1-2H3	COC1=CC=C(C=C1)N=C2N(C(=O)CS2)C3=CC=C(C=C3)OC	C17H16N2O3S	328.387	AIPQWDLMORICDV-UHFFFAOYSA-N		chebi:51683		lincs	LSM-19304;	;formula	C17H16N2O3S
chebi:48642				4-fluoro-3-nitroaniline		4-Fluoro-3-nitrobenzenamine	C6H5FN2O2	3-Nitro-4-fluoroaniline	InChI=1S/C6H5FN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2	Nc1ccc(F)c(c1)[N+]([O-])=O	LLIOADBCFIXIEU-UHFFFAOYSA-N	156.11458	4-Fluoro-3-nitro-aniline	4-fluoro-3-nitroaniline				beilstein	2210199;	;patent	EP1852414;	;formula	C6H5FN2O2;	;cas	364-76-1
chebi:94102				2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]-1-(4-fluorophenyl)ethanone		InChI=1S/C22H15BrFN3OS/c23-17-6-4-5-16(13-17)21-25-26-22(27(21)19-7-2-1-3-8-19)29-14-20(28)15-9-11-18(24)12-10-15/h1-13H,14H2	BEHBAFDXXIBRNG-UHFFFAOYSA-N	C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C3=CC=C(C=C3)F)C4=CC(=CC=C4)Br	C22H15BrFN3OS	468.343		chebi:76224		lincs	LSM-4708;	;formula	C22H15BrFN3OS
chebi:95665				(2R)-2-[(4R,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@@H]1CN(C)CC4=CN=CN=C4)[C@H](C)CO	GVDJVSBPXRZCOM-IPVFLDMMSA-N	C27H36N4O4S	InChI=1S/C27H36N4O4S/c1-20-15-31(21(2)18-32)36(33,34)27-11-10-23(9-8-22-6-4-5-7-22)12-25(27)35-26(20)17-30(3)16-24-13-28-19-29-14-24/h10-14,19-22,26,32H,4-7,15-18H2,1-3H3/t20-,21-,26-/m1/s1	512.666		chebi:35618		lincs	LSM-7044;	;formula	C27H36N4O4S
chebi:34187				19-Norandrostenedione		delta4-Estrene-3,17-dione	JRIZOGLBRPZBLQ-QXUSFIETSA-N	InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-16H,2-9H2,1H3/t13-,14+,15+,16-,18-/m0/s1	272.383	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CCC2=O	C18H24O2	19-Norandrostenedione		chebi:47788		cas	734-32-7;	;kegg	C14500;	;formula	C18H24O2
chebi:109347				N-(4-methylphenyl)carbamic acid (cyclopentylideneamino) ester		CC1=CC=C(C=C1)NC(=O)ON=C2CCCC2	C13H16N2O2	232.279	HVOYKTIJNJWOGS-UHFFFAOYSA-N	InChI=1S/C13H16N2O2/c1-10-6-8-11(9-7-10)14-13(16)17-15-12-4-2-3-5-12/h6-9H,2-5H2,1H3,(H,14,16)				lincs	LSM-20745;	;formula	C13H16N2O2
chebi:27727		chebi:2713	chebi:22544		androstane-3,17-diol		androstane-3,17-diol	C19H32O2	InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13?,14-,15-,16-,17?,18-,19-/m0/s1	292.45618	Androstane-3,17-diol	[H][C@@]12CCC3CC(O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(O)CC[C@@]21[H]	Androstanediol	CBMYJHIOYJEBSB-CAHXEBCQSA-N				beilstein	9220448;	;cas	25126-76-5;	;kegg	C07632;	;formula	C19H32O2
chebi:124179				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide		C25H39N3O6S	509.661	VAIWTMCBSHLYHX-PMAPCBKXSA-N	InChI=1S/C25H39N3O6S/c1-17-14-28(18(2)16-29)24(30)13-20-12-21(26-25(31)19-8-6-5-7-9-19)10-11-22(20)34-23(17)15-27(3)35(4,32)33/h10-12,17-19,23,29H,5-9,13-16H2,1-4H3,(H,26,31)/t17-,18-,23-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO				lincs	LSM-35621;	;formula	C25H39N3O6S
chebi:105010				N-[(9-ethyl-3-carbazolyl)methylideneamino]-2-methylbenzamide		InChI=1S/C23H21N3O/c1-3-26-21-11-7-6-10-19(21)20-14-17(12-13-22(20)26)15-24-25-23(27)18-9-5-4-8-16(18)2/h4-15H,3H2,1-2H3,(H,25,27)	355.433	CCN1C2=C(C=C(C=C2)C=NNC(=O)C3=CC=CC=C3C)C4=CC=CC=C41	NYLXNQHCXNOBQX-UHFFFAOYSA-N	C23H21N3O				lincs	LSM-16373;	;formula	C23H21N3O
chebi:34888				Niflumic acid		C13H9F3N2O2	JZFPYUNJRRFVQU-UHFFFAOYSA-N	282.218	OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F	NFA	Niflumic acid	InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)		chebi:33859		cas	4394-00-7;	;lincs	LSM-6016;	;kegg	C13698	D08275;	;pdbechem	NFL;	;formula	C13H9F3N2O2
chebi:89088				PG(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		GPG(38:6)	Phosphatidylglycerol(38:6)	PG(38:6)	PG(16:0/22:6)	Phosphatidylglycerol(16:0/22:6)	C44H75O10P	GPG(16:0/22:6w3)	InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41-42,45-46H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t41-,42+/m0/s1	1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(16:0/22:6w3)	HUFCXYMYEWLLHT-XNTJBMDASA-N	GPG(16:0/22:6n3)	1-Hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(hexadecanoyloxy)propoxy]phosphinic acid	PG(16:0/22:6n3)	PG(16:0/22:6w3)	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	795.036	Phosphatidylglycerol(16:0/22:6n3)	GPG(16:0/22:6)		chebi:17517		hmdb	HMDB10584;	;pmid	20671299;	;formula	C44H75O10P
chebi:132540				fatty acid 20:5		C(=O)(O)*	FA 20:5	45.017	C20H30O2	free fatty acid 20:5		chebi:35366		formula	C20H30O2
chebi:6836				Methostenol		Methostenol	4alpha-Methyl-5alpha-cholesta-7-en-3beta-ol	400.681	LMYZQUNLYGJIHI-CEYCLBAKSA-N	C28H48O	CC(C)CCCC(C)C1CCC2C3=CCC4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C	InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19?,20-,22?,23?,24?,25?,26-,27+,28-/m0/s1				kegg	C05111;	;formula	C28H48O
chebi:29489				4-isopropenyl-2-oxocyclohexane-1-carbonyl-CoA		4-Isopropenyl-2-oxy-cyclohexanecarboxyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[2-oxo-4-(prop-1-en-2-yl)cyclohexane-1-carbonyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	C31H48N7O18P3S	4-Isopropenyl-2-ketocyclohexane-1-carboxyl-CoA	RTPWRCREAVUAOI-KSYPWXJLSA-N	931.73648	4-isopropenyl-2-oxy-cyclohexanecarboxyl-coenzyme A	InChI=1S/C31H48N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-18,20,23-25,29,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,18?,20-,23-,24-,25+,29-/m1/s1	CC(=C)C1CCC(C(=O)C1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	4-isopropenyl-2-oxocyclohexane-1-carbonyl-coenzyme A		chebi:15489	chebi:17984		kegg	C11935;	;formula	C31H48N7O18P3S
chebi:33907		chebi:3800	chebi:23344		cob(III)yrinic acid		cobyrinic acid	Cobyrinate	SXATWJGWOIKDIW-OKJGWHJPSA-M	[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co++])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O	3,3',3'',3'''-{[(1R,2S,3S,7S,8S,17R,18R,19R)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethylcorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt(III)	938.90172	Cob(II)yrinic acid	C45H59CoN4O14	Cobyrinic acid	InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+3/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1	Cobyrinsaeure	Cob(II)yrinate		chebi:52500	chebi:23389		cas	33593-50-9;	;kegg	C05773;	;gmelin	480742;	;formula	C45H59CoN4O14	938.90172
chebi:72675				(+)-phytocassane E		phytocassane E	(4R,4aS,4bS,8R,8aS,10aR)-4-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dione	C20H28O3	InChI=1S/C20H28O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15,17-18,23H,1,7-8,10H2,2-5H3/t11-,13-,15-,17+,18+,20+/m0/s1	1beta-hydroxy-12,15-cassadiene-3,11-dione	(4R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dione	MMRGGLJWHXYKLZ-ALKYXNQTSA-N	316.43450	[H][C@@]12CC[C@@]3([H])C(C)(C)C(=O)C[C@@H](O)[C@]3(C)[C@@]1([H])C(=O)C=C(C=C)[C@@H]2C		chebi:51689	chebi:35681		formula	C20H28O3
chebi:124476				1-[[(2R,3S)-9-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C35H45N5O5	ICEMUJZXENLAMO-XNSHOJTPSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	InChI=1S/C35H45N5O5/c1-23-20-40(24(2)22-41)33(42)19-26-18-28(37-34(43)36-27-12-5-4-6-13-27)16-17-31(26)45-32(23)21-39(3)35(44)38-30-15-9-11-25-10-7-8-14-29(25)30/h7-11,14-18,23-24,27,32,41H,4-6,12-13,19-22H2,1-3H3,(H,38,44)(H2,36,37,43)/t23-,24+,32-/m0/s1	615.764				lincs	LSM-35918;	;formula	C35H45N5O5
chebi:70791				cobalt-precorrin-7(7-)		[H][C@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C3=[N+]1[Co--]14N5C(=CC6=[N+]1C(C[C@@]1(C)C(C)=C(CCC([O-])=O)C(C3C)=[N+]41)=C(CCC([O-])=O)[C@]6(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]25C	cobalt-precorrin-7	cobalt-precorrin-7 heptaanion	InChI=1S/C44H58N4O14.Co/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56;/h17,21,25-26,39H,8-16,18-20H2,1-7H3,(H8,45,47,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-8/t21?,25-,26+,39-,40-,41+,42+,43+,44+;/m1./s1	917.81940	C44H50CoN4O14	GPKQHTAVLDBECX-HDPLZVLRSA-F		chebi:59140		pmid	16936030	23042036;	;formula	C44H50CoN4O14;	;metacyc	CPD-9048
chebi:121129				4,5-dimethyl-3-(2-oxolanylmethyl)-1H-imidazole-2-thione		CC1=C(N(C(=S)N1)CC2CCCO2)C	212.313	FZABHEWHHBCRSU-UHFFFAOYSA-N	C10H16N2OS	InChI=1S/C10H16N2OS/c1-7-8(2)12(10(14)11-7)6-9-4-3-5-13-9/h9H,3-6H2,1-2H3,(H,11,14)				lincs	LSM-32572;	;formula	C10H16N2OS
chebi:82251				Tridiphane		IBZHOAONZVJLOB-UHFFFAOYSA-N	Clc1cc(Cl)cc(c1)C1(CC(Cl)(Cl)Cl)CO1	InChI=1S/C10H7Cl5O/c11-7-1-6(2-8(12)3-7)9(5-16-9)4-10(13,14)15/h1-3H,4-5H2	320.42700	C10H7Cl5O		chebi:23697		cas	58138-08-2;	;kegg	C19130;	;formula	C10H7Cl5O
chebi:77532				(13Z,16Z,19Z,22Z)-octacosatetraenoic acid		28:4(omega6)	(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoic acid	all-cis-octacosa-13,16,19,22-tetraenoic acid	InChI=1S/C28H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-27H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-,16-15-	416.67950	28:4(13Z,16Z,19Z,22Z)	28:4n6	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCC(O)=O	LPLFLSUGEHBUTE-DOFZRALJSA-N	C28H48O2	13Z,16Z,19Z,22Z-octacosatetraenoic acid		chebi:78868	chebi:36009		formula	C28H48O2;	;lipid_maps_instance	LMFA01030825
chebi:110571				N-[(4S,7S,8R)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide		DXCXCRUBZQZACJ-SGHJWQDXSA-N	InChI=1S/C30H34F3N3O5S/c1-19-15-36(16-21-12-23(32)8-10-27(21)33)20(2)18-41-28-11-9-24(14-26(28)30(37)35(3)17-29(19)40-4)34-42(38,39)25-7-5-6-22(31)13-25/h5-14,19-20,29,34H,15-18H2,1-4H3/t19-,20-,29-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F	605.670	C30H34F3N3O5S		chebi:24995		lincs	LSM-22016;	;formula	C30H34F3N3O5S
chebi:72670				(2S)-versicolorone(2-)		InChI=1S/C20H18O8/c1-8(22)2-3-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/p-2/t9-/m1/s1	CC(=O)CC[C@H](CO)c1c([O-])cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O	HORUZDQRRJSTED-SECBINFHSA-L	4,5-dihydroxy-3-[(2S)-1-hydroxy-5-oxohexan-2-yl]-9,10-dioxo-9,10-dihydroanthracene-2,7-diolate	384.33620	C20H16O8				pmid	19211038;	;formula	C20H16O8
chebi:791				17beta-estradiol 17-glucosiduronic acid		448.50608	3-hydroxyestra-1,3,5(10)-trien-17beta-yl beta-D-glucopyranosiduronic acid	Estradiol-17beta-glucuronide	17beta-Estradiol glucuronide	Oestradiol-17beta-glucuronide	C24H32O8	MTKNDAQYHASLID-QXYWQCSFSA-N	[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1	Glucuronosylestradiol	estra-1,3,5(10)-triene-3,17beta-diol 17-D-glucuronoside	17beta-Estradiol 17-(beta-D-glucuronide)		chebi:26763		kegg	C11237;	;hmdb	HMDB10317;	;formula	C24H32O8;	;lipid_maps_instance	LMST05010015	LMST05010025;	;cas	1806-98-0;	;reaxys	64569;	;pmid	11837698	12751626	15537867	20360303	15608133	20124397	12527806	14567633	20374298	11812141
chebi:119818				N-[3-(benzenesulfonyl)-1-cyclohexyl-2-pyrrolo[3,2-b]quinoxalinyl]benzenesulfonamide		C28H26N4O4S2	546.664	LJYSHLYMYQNADO-UHFFFAOYSA-N	InChI=1S/C28H26N4O4S2/c33-37(34,21-14-6-2-7-15-21)26-25-27(30-24-19-11-10-18-23(24)29-25)32(20-12-4-1-5-13-20)28(26)31-38(35,36)22-16-8-3-9-17-22/h2-3,6-11,14-20,31H,1,4-5,12-13H2	C1CCC(CC1)N2C(=C(C3=NC4=CC=CC=C4N=C32)S(=O)(=O)C5=CC=CC=C5)NS(=O)(=O)C6=CC=CC=C6				lincs	LSM-31262;	;formula	C28H26N4O4S2
chebi:72686				4-phospho-3-deoxy-D-manno-oct-2-ulosonic acid		UTNZDUXOWSLJKE-DBRKOABJSA-N	C8H15O11P	Kdo-4-phosphate	3-deoxy-4-O-phosphono-D-manno-oct-2-ulosonic acid	3-Deoxy-2-octulosonate-4-phosphate	(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-2-oxo-4-(phosphonooxy)octanoic acid	3-Deoxy-D-manno-2-octulosonate-4-phosphate	318.17190	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CC(=O)C(O)=O)OP(O)(O)=O	InChI=1S/C8H15O11P/c9-2-4(11)6(12)7(13)5(19-20(16,17)18)1-3(10)8(14)15/h4-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t4-,5-,6-,7-/m1/s1				cas	143651-48-3;	;formula	C8H15O11P
chebi:31062				19-hydroxy-8-O-methyltetrangulol		1-hydroxy-3-(hydroxymethyl)-8-methoxybenzo[a]anthracene-7,12-dione	334.32216	1-hydroxy-3-(hydroxymethyl)-8-methoxytetraphene-7,12-dione	C20H14O5	19-Hydroxy-8-O-methyltetrangulol	COc1cccc2C(=O)c3c(ccc4cc(CO)cc(O)c34)C(=O)c12	IWDFTRSGZDSLDE-UHFFFAOYSA-N	InChI=1S/C20H14O5/c1-25-15-4-2-3-12-17(15)19(23)13-6-5-11-7-10(9-21)8-14(22)16(11)18(13)20(12)24/h2-8,21-22H,9H2,1H3				kegg	C12400;	;formula	C20H14O5
chebi:130791				[(2R,3R)-6-[(3-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-(4-oxanyl)methanone		440.963	C25H29ClN2O3	InChI=1S/C25H29ClN2O3/c26-21-8-4-5-18(13-21)14-27-16-25(17-27)23(19-6-2-1-3-7-19)22(15-29)28(25)24(30)20-9-11-31-12-10-20/h1-8,13,20,22-23,29H,9-12,14-17H2/t22-,23+/m0/s1	HVJISOPRJIIBMM-XZOQPEGZSA-N	C1COCCC1C(=O)N2[C@H]([C@H](C23CN(C3)CC4=CC(=CC=C4)Cl)C5=CC=CC=C5)CO				lincs	LSM-42340;	;formula	C25H29ClN2O3
chebi:126360				(6S,7S,8S)-N-(2-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(3-pyridinyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)NC3=CC=CC=C3F)CO)C4=CC=C(C=C4)C5=CN=CC=C5	C25H23FN4O3	446.474	InChI=1S/C25H23FN4O3/c26-19-5-1-2-6-20(19)28-25(33)29-13-21-24(22(15-31)30(21)23(32)14-29)17-9-7-16(8-10-17)18-4-3-11-27-12-18/h1-12,21-22,24,31H,13-15H2,(H,28,33)/t21-,22-,24+/m1/s1	DYGXIGZWPPRTRB-AKFKNWHVSA-N				lincs	LSM-37925;	;formula	C25H23FN4O3
chebi:36119				isochromenylium		131.15128	C9H7O	InChI=1S/C9H7O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H/q+1	c1ccc2c[o+]ccc2c1	DQZLFOAQOCSCBJ-UHFFFAOYSA-N	isochromenium	isochromenylium				formula	C9H7O
chebi:49297				(1E,6Z)-gamma-humulene		(1E,6Z)-humula-1(11),4(13),5-triene	(1E,6Z)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene	(1E,6Z)-1,8,8-trimethyl-5-methylenecycloundeca-1,6-diene	FNXUOGPQAOCFKU-GNEBIQABSA-N	C\\C1=C/CCC(=C)\\C=C/C(C)(C)CCC1	InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10-,13-7+	C15H24	204.35106		chebi:49290		beilstein	6767694;	;formula	C15H24
chebi:117080				4-methyl-3-[[1-oxo-3-(phenylthio)propyl]amino]benzoic acid methyl ester		CC1=C(C=C(C=C1)C(=O)OC)NC(=O)CCSC2=CC=CC=C2	329.415	BIAYADBCSSMORZ-UHFFFAOYSA-N	InChI=1S/C18H19NO3S/c1-13-8-9-14(18(21)22-2)12-16(13)19-17(20)10-11-23-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H,19,20)	C18H19NO3S		chebi:48470		lincs	LSM-28527;	;formula	C18H19NO3S
chebi:123065				N-[(1R,3S,4aS,9aR)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		InChI=1S/C24H27N3O5/c28-13-21-23-19(9-17(31-21)10-22(29)26-11-14-3-4-14)18-8-16(5-6-20(18)32-23)27-24(30)15-2-1-7-25-12-15/h1-2,5-8,12,14,17,19,21,23,28H,3-4,9-11,13H2,(H,26,29)(H,27,30)/t17-,19-,21+,23+/m0/s1	LGHYMYOTKHNHQJ-VARILPKDSA-N	437.489	C24H27N3O5	C1CC1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5				lincs	LSM-34508;	;formula	C24H27N3O5
chebi:82923				beta-D-glucosyl-(1<->1')-N-acylphytosphingosine		CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	beta-D-glucosyl-(1<->1')-N-acylhydrosphingosine	C25H48NO9R	N-acyl-beta-D-glucosyl-(1<->1')-phytosphingosine	beta-D-glucosyl-(1<->1')-N-acyl-4-hydroxysphinganine	GlcCer(t18:0)		chebi:83264		pmid	12190865;	;formula	C25H48NO9R
chebi:111674				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methylbenzenesulfonamide		552.687	C29H36N4O5S	InChI=1S/C29H36N4O5S/c1-20-8-10-24(11-9-20)39(36,37)31-26-7-5-6-25-28(26)38-27(18-32(4)17-23-12-14-30-15-13-23)21(2)16-33(29(25)35)22(3)19-34/h5-15,21-22,27,31,34H,16-19H2,1-4H3/t21-,22-,27-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	JBHIQUJYWNKFSD-VHFRWLAGSA-N		chebi:35358		lincs	LSM-23088;	;formula	C29H36N4O5S
chebi:101693				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyridin-4-ylethyl)acetamide		QCHQNBIYSRQADD-KEZOAJOQSA-N	InChI=1S/C26H32F3N3O4/c27-26(28,29)20-3-1-2-19(12-20)14-32-15-21(33)16-35-17-24-23(32)5-4-22(36-24)13-25(34)31-11-8-18-6-9-30-10-7-18/h1-3,6-7,9-10,12,21-24,33H,4-5,8,11,13-17H2,(H,31,34)/t21-,22+,23+,24-/m0/s1	C1C[C@@H]2[C@H](COC[C@H](CN2CC3=CC(=CC=C3)C(F)(F)F)O)O[C@H]1CC(=O)NCCC4=CC=NC=C4	507.546	C26H32F3N3O4				lincs	LSM-13056;	;formula	C26H32F3N3O4
chebi:103843				2-[2-[2-[(4-tert-butyl-2,6-dimethylphenyl)thio]ethyl]-1-pyridin-1-iumyl]-1-(4-nitrophenyl)ethanone		C27H31N2O3S	FCSPLBHOFZPWNK-UHFFFAOYSA-N	463.614	CC1=CC(=CC(=C1SCCC2=CC=CC=[N+]2CC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C)C(C)(C)C	InChI=1S/C27H31N2O3S/c1-19-16-22(27(3,4)5)17-20(2)26(19)33-15-13-23-8-6-7-14-28(23)18-25(30)21-9-11-24(12-10-21)29(31)32/h6-12,14,16-17H,13,15,18H2,1-5H3/q+1		chebi:76224		lincs	LSM-15193;	;formula	C27H31N2O3S
chebi:87698				(7Z)-hexadecenoyl-CoA(4-)		(7Z)-hexadecenoyl-CoA	C37H60N7O17P3S	(7Z)-hexadecenoyl-coenzyme A(4-)	cis-hexadec-7-enoyl-CoA(4-)	InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h11-12,24-26,30-32,36,47-48H,4-10,13-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b12-11-/t26-,30-,31-,32+,36-/m1/s1	MJWMOLDKMBISOB-YDGGZUKGSA-J	cis-hexadec-7-enoyl-coenzyme A(4-)	999.898	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCC/C=C\\CCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O		chebi:77331	chebi:83139		formula	C37H60N7O17P3S
chebi:108515				2-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenol		COC1=CC=CC(=C1OCC2=CC=CC=C2F)CNC3=CC=CC=C3O	InChI=1S/C21H20FNO3/c1-25-20-12-6-8-15(13-23-18-10-4-5-11-19(18)24)21(20)26-14-16-7-2-3-9-17(16)22/h2-12,23-24H,13-14H2,1H3	VYYYHPJUDXYOCY-UHFFFAOYSA-N	353.388	C21H20FNO3				lincs	LSM-19891;	;formula	C21H20FNO3
chebi:31172				Acrinol		CC(O)C(O)=O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1	C15H15N3O.C3H6O3	343.378	IYLLULUTZPKQBW-UHFFFAOYSA-N	Acrinol	Ethacridine lactate	InChI=1S/C15H15N3O.C3H6O3/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13;1-2(4)3(5)6/h3-8H,2,16H2,1H3,(H2,17,18);2,4H,1H3,(H,5,6)				cas	1837-57-6;	;kegg	C12677;	;formula	C15H15N3O.C3H6O3
chebi:31142				7-Deoxypancratistatin		C14H15NO7	309.272	O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](NC(=O)c3cc4OCOc4cc23)[C@@H]1O	7-Deoxypancratistatin	InChI=1S/C14H15NO7/c16-10-8-4-1-6-7(22-3-21-6)2-5(4)14(20)15-9(8)11(17)13(19)12(10)18/h1-2,8-13,16-19H,3H2,(H,15,20)/t8-,9-,10-,11+,12+,13+/m1/s1	GVGWJJOWWDRYOF-DZDPUUJWSA-N				kegg	C12255;	;formula	C14H15NO7
chebi:85303				N-(hexanoyl)ethanolamine		C8H17NO2	N-(2-hydroxyethyl)hexanamide	CCCCCC(=O)NCCO	HVVJCLNYMSTOMR-UHFFFAOYSA-N	N-hexanoyl ethanolamine	159.22610	N-caproyl ethanolamine	InChI=1S/C8H17NO2/c1-2-3-4-5-8(11)9-6-7-10/h10H,2-7H2,1H3,(H,9,11)	N-hexanoylethanolamine		chebi:85283		pmid	12810076	16527816	15630208;	;formula	C8H17NO2;	;reaxys	606054
chebi:102280				LSM-13633		C29H33FN2O5S	540.648	InChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)27-14-7-6-13-26(27)25-12-5-4-9-22(25)19-37-28(20)17-31(3)38(35,36)24-11-8-10-23(30)15-24/h4-15,20-21,28,33H,16-19H2,1-3H3/t20-,21+,28-/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)F)[C@@H](C)CO	APRVPIVHITUHLQ-PHVLTXCSSA-N		chebi:35358		lincs	LSM-13633;	;formula	C29H33FN2O5S
chebi:80534				26-Hydroxyecdysone		InChI=1S/C27H44O7/c1-15(20(29)7-8-24(2,33)14-28)16-6-10-27(34)18-11-21(30)19-12-22(31)23(32)13-25(19,3)17(18)5-9-26(16,27)4/h11,15-17,19-20,22-23,28-29,31-34H,5-10,12-14H2,1-4H3/t15-,16+,17-,19-,20+,22+,23-,24?,25+,26+,27+/m0/s1	C27H44O7	480.63410	C[C@H]([C@H](O)CCC(C)(O)CO)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	CHEZKCVMQIAGLX-PBUSDRRUSA-N				cas	52717-49-4;	;kegg	C16499;	;formula	C27H44O7
chebi:108345				2-[[4-(2-methoxyphenyl)sulfonyl-1-piperazinyl]sulfonyl]benzonitrile		InChI=1S/C18H19N3O5S2/c1-26-16-7-3-5-9-18(16)28(24,25)21-12-10-20(11-13-21)27(22,23)17-8-4-2-6-15(17)14-19/h2-9H,10-13H2,1H3	GMGAXSWVJGOHPV-UHFFFAOYSA-N	421.493	C18H19N3O5S2	COC1=CC=CC=C1S(=O)(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C#N		chebi:35358		lincs	LSM-19721;	;formula	C18H19N3O5S2
chebi:18280		chebi:39582	chebi:10323	chebi:25993		phenylglyoxylic acid		2-Oxo-2-phenylacetate	alpha-Oxo-benzeneacetic acid	OC(=O)C(=O)c1ccccc1	150.13144	Benzoylformic acid	Phenylglyoxylic acid	Phenylglyoxylate	alpha-ketophenylacetic acid	benzeneglyoxylic acid	2-oxo-2-phenylacetic acid	InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)	FAQJJMHZNSSFSM-UHFFFAOYSA-N	2-phenylethanoic acid	oxo(phenyl)acetic acid	BENZOYL-FORMIC ACID	C8H6O3	Benzoylformate		chebi:35910		wikipedia	Phenylglyoxylic_acid;	;pdbechem	173;	;kegg	C02137;	;formula	C8H6O3;	;cas	611-73-4;	;metacyc	PHENYLGLYOXYLATE;	;reaxys	606718;	;beilstein	606718;	;hmdb	HMDB01587;	;gmelin	102031;	;drugbank	DB02279;	;pmid	20931367	14598013	7066236	22750350
chebi:89880				PC(o-18:1(11Z)/16:0)		GPCho(34:1)	PC(34:1)	Lecithin	QCGUXAIDEOWPBV-SNKLRXETSA-N	PC(O-34:1)	PC(18:1n7/16:0)	Phosphatidylcholine(18:1n7/16:0)	PC(18:1/16:0)	O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCCCCCCCCC)=O)[H])CCCCCCCCCC/C=C\\CCCCCC	Phosphatidylcholine(34:1)	746.094	C42H84NO7P	GPCho(18:1/16:0)	PC ae C34:1	GPCho(18:1w7/16:0)	1-Vaccenyl-2-palmitoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:1w7/16:0)	GPCho(18:1n7/16:0)	Phosphatidylcholine(18:1/16:0)	(2-{[(2R)-2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(18:1w7/16:0)	InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h16,18,41H,6-15,17,19-40H2,1-5H3/b18-16-/t41-/m1/s1		chebi:36313		hmdb	HMDB13424;	;pmid	24023812;	;formula	C42H84NO7P
chebi:81116				methylophiopogonone B		C19H18O5	InChI=1S/C19H18O5/c1-10-16(20)11(2)19-15(17(10)21)18(22)13(9-24-19)8-12-4-6-14(23-3)7-5-12/h4-7,9,20-21H,8H2,1-3H3	BUTFXZVBLOLETI-UHFFFAOYSA-N	COc1ccc(Cc2coc3c(C)c(O)c(C)c(O)c3c2=O)cc1	326.34320	5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-4H-1-benzopyran-4-one		chebi:25235		kegg	C17474;	;reaxys	5605476;	;formula	C19H18O5;	;cba	489327
chebi:86227				4-amino-5-hydroxy-3-[(p-nitrophenyl)azo]-6-(phenylazo)-naphthalene-2,7-disulfonate		4-amino-5-hydroxy-3-[(E)-(4-nitrophenyl)diazenyl]-6-[(E)-phenyldiazenyl]naphthalene-2,7-disulfonate	HKJKONMZMPUGHJ-BZHOXZENSA-L	570.51200	Nc1c(\\N=N\\c2ccc(cc2)[N+]([O-])=O)c(cc2cc(c(\\N=N\\c3ccccc3)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O	C22H14N6O9S2	InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37)/p-2/b26-25+,27-24+		chebi:33554		formula	C22H14N6O9S2
chebi:129072				N-[[(2R,3S,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]propanamide		330.422	C19H26N2O3	InChI=1S/C19H26N2O3/c1-2-17(23)20-11-15-18(13-7-4-3-5-8-13)16(12-22)21(15)19(24)14-9-6-10-14/h3-5,7-8,14-16,18,22H,2,6,9-12H2,1H3,(H,20,23)/t15-,16-,18-/m0/s1	USKATFAIQYPQIB-BQFCYCMXSA-N	CCC(=O)NC[C@H]1[C@@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3				lincs	LSM-40624;	;formula	C19H26N2O3
chebi:98910				N-[(2R,4aS,12aR)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxyacetamide		InChI=1S/C28H33N3O6/c1-30-23-9-8-21(14-27(33)31-12-11-18-5-3-4-6-19(18)15-31)37-25(23)16-36-24-10-7-20(13-22(24)28(30)34)29-26(32)17-35-2/h3-7,10,13,21,23,25H,8-9,11-12,14-17H2,1-2H3,(H,29,32)/t21-,23+,25+/m1/s1	C28H33N3O6	HUCZTLCWVGQLCW-VTZPFEBOSA-N	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)COC)CC(=O)N4CCC5=CC=CC=C5C4	507.579				lincs	LSM-10289;	;formula	C28H33N3O6
chebi:59860				myrophine		GODGZZGKTZQSAL-VXFFQEMOSA-N	585.81580	mirofina	myrophinum	C38H51NO4	myrophinium	3-benzyloxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-yl myristate	benzylmorphinyl myristate	myristyl benzylmorphine	benzylmorphine myristic acid ester	3-benzyloxy-6-myristoyloxymorphine	InChI=1S/C38H51NO4/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3/t30-,31+,33-,37-,38-/m0/s1	[H][C@]1(OC(=O)CCCCCCCCCCCCC)C=C[C@@]2([H])[C@H]3Cc4ccc(OCc5ccccc5)c5O[C@]1([H])[C@]2(CCN3C)c45	myrophine	3-benzyloxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-yl tetradecanoate	myristylbenzylmorphine	myrocodine	3-benzylmorphine 6-myristate		chebi:87691	chebi:59859		cas	467-18-5;	;patent	US2802828;	;wikipedia	Myrophine;	;formula	C38H51NO4
chebi:126695				(3R)-2-tert-butylsulfinyl-4-[3-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]-3-(2-hydroxyethyl)-N-[3-(4-morpholinyl)propyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		C37H46N4O6S	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C#CC4=CC(=C(C=C4)OC)OC)C(=O)NCCCN5CCOCC5	YDENBZUGLLSFCX-IHAKTQQMSA-N	InChI=1S/C37H46N4O6S/c1-37(2,3)48(44)41-25-29-24-30(36(43)38-15-7-16-40-17-20-47-21-18-40)39-35(34(29)31(41)14-19-42)28-9-6-8-26(22-28)10-11-27-12-13-32(45-4)33(23-27)46-5/h6,8-9,12-13,22-24,31,42H,7,14-21,25H2,1-5H3,(H,38,43)/t31-,48?/m1/s1	674.852				lincs	LSM-38258;	;formula	C37H46N4O6S
chebi:107053				N-[4-methoxy-3-(4-morpholinylsulfonyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide		CC1CCC2=C(C1)C=C(S2)C(=O)NC3=CC(=C(C=C3)OC)S(=O)(=O)N4CCOCC4	450.575	WVQUAKWCCMVEFC-UHFFFAOYSA-N	InChI=1S/C21H26N2O5S2/c1-14-3-6-18-15(11-14)12-19(29-18)21(24)22-16-4-5-17(27-2)20(13-16)30(25,26)23-7-9-28-10-8-23/h4-5,12-14H,3,6-11H2,1-2H3,(H,22,24)	C21H26N2O5S2				lincs	LSM-18407;	;formula	C21H26N2O5S2
chebi:124644				N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		TZWYYOCTWDTYLD-STSQHVNTSA-N	556.619	C27H39F3N4O5	InChI=1S/C27H39F3N4O5/c1-17-14-34(18(2)16-35)25(37)21-13-20(31-24(36)11-12-27(28,29)30)9-10-22(21)39-23(17)15-33(3)26(38)32-19-7-5-4-6-8-19/h9-10,13,17-19,23,35H,4-8,11-12,14-16H2,1-3H3,(H,31,36)(H,32,38)/t17-,18+,23+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO				lincs	LSM-36086;	;formula	C27H39F3N4O5
chebi:119115				2-[(2R,3R,6S)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		448.510	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	C22H25FN2O5S	KEJHSICNFQEVJK-SKBHOOIQSA-N	InChI=1S/C22H25FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-12,15,18,20-21,25-26H,13-14H2,1H3,(H,24,27)/t15-,18-,20-,21+/m1/s1		chebi:35358		lincs	LSM-30564;	;formula	C22H25FN2O5S
chebi:113785				1-[[(2R,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO	C29H36N4O4	FZIWMBCZXHBNOC-DVHCVUMVSA-N	504.622	InChI=1S/C29H36N4O4/c1-19-16-33(20(2)18-34)28(35)24-15-22(31(3)4)13-14-26(24)37-27(19)17-32(5)29(36)30-25-12-8-10-21-9-6-7-11-23(21)25/h6-15,19-20,27,34H,16-18H2,1-5H3,(H,30,36)/t19-,20-,27+/m1/s1				lincs	LSM-25217;	;formula	C29H36N4O4
chebi:83501				acesulfame		acesulfamo	6-methyl-1,2,3-oxathiazin-4(3H)-one 2,2-dioxide	InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)	YGCFIWIQZPHFLU-UHFFFAOYSA-N	C4H5NO4S	163.15200	acesulfamum	CC1=CC(=O)NS(=O)(=O)O1				cas	33665-90-6;	;hmdb	HMDB33585;	;pmid	25046375	25085815;	;formula	C4H5NO4S;	;reaxys	510659
chebi:91648				5-(diaminomethylideneamino)-2-[[4-(5,7-difluoro-2-phenyl-1H-indol-3-yl)-1-oxobutyl]amino]pentanoic acid methyl ester		OPNMQSFIGUSHDH-UHFFFAOYSA-N	485.527	COC(=O)C(CCCN=C(N)N)NC(=O)CCCC1=C(NC2=C(C=C(C=C12)F)F)C3=CC=CC=C3	C25H29F2N5O3	InChI=1S/C25H29F2N5O3/c1-35-24(34)20(10-6-12-30-25(28)29)31-21(33)11-5-9-17-18-13-16(26)14-19(27)23(18)32-22(17)15-7-3-2-4-8-15/h2-4,7-8,13-14,20,32H,5-6,9-12H2,1H3,(H,31,33)(H4,28,29,30)				lincs	LSM-1482;	;formula	C25H29F2N5O3
chebi:53317				poly(butyl acrylate) macromolecule		P(nBA)	Poly(butyl acrylate)	poly(butylacrylate)	poly(n-butyl acrylate)	polybutyl acrylate	poly[1-(butoxycarbonyl)ethylene]	poly(butyl acrylate)	PBA	poly(nBA)	Butyl acrylate homopolymer	polybutylacrylate	poly(butyl acetate)	(C9H18O2)n	2-Propenoic acid, butyl ester, homopolymer				beilstein	11318709	11019991;	;cas	9003-49-0;	;formula	(C9H18O2)n
chebi:105450				2-(3-nitrophenyl)-2,3-dihydro-1H-perimidine		291.305	C17H13N3O2	BSUMEMPNPZHKGT-UHFFFAOYSA-N	C1=CC2=C3C(=C1)NC(NC3=CC=C2)C4=CC(=CC=C4)[N+](=O)[O-]	InChI=1S/C17H13N3O2/c21-20(22)13-7-1-6-12(10-13)17-18-14-8-2-4-11-5-3-9-15(19-17)16(11)14/h1-10,17-19H				lincs	LSM-16813;	;formula	C17H13N3O2
chebi:100353				2-cyclopropyl-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]acetamide		QQIOQVYYWJVUEN-IJLUTSLNSA-N	350.334	InChI=1S/C15H21F3N2O4/c16-15(17,18)8-19-13(22)6-10-3-4-11(12(7-21)24-10)20-14(23)5-9-1-2-9/h3-4,9-12,21H,1-2,5-8H2,(H,19,22)(H,20,23)/t10-,11-,12-/m1/s1	C15H21F3N2O4	C1CC1CC(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC(F)(F)F				lincs	LSM-11728;	;formula	C15H21F3N2O4
chebi:91665				2-(N-(2-chloro-1-oxoethyl)-4-fluoroanilino)-N-cyclohexyl-2-(3-pyridinyl)acetamide		C1CCC(CC1)NC(=O)C(C2=CN=CC=C2)N(C3=CC=C(C=C3)F)C(=O)CCl	IGCXFVOTAXQEEE-UHFFFAOYSA-N	403.878	InChI=1S/C21H23ClFN3O2/c22-13-19(27)26(18-10-8-16(23)9-11-18)20(15-5-4-12-24-14-15)21(28)25-17-6-2-1-3-7-17/h4-5,8-12,14,17,20H,1-3,6-7,13H2,(H,25,28)	C21H23ClFN3O2				lincs	LSM-1501;	;formula	C21H23ClFN3O2
chebi:95255				[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(phenylmethyl)ammonium		325.469	C21H29N2O	CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C	ZFQMTVNLDNXRNQ-UHFFFAOYSA-O	InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1		chebi:22475		lincs	LSM-6581;	;formula	C21H29N2O
chebi:122918				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		InChI=1S/C28H27F3N4O5/c29-28(30,31)16-4-6-17(7-5-16)34-27(38)35-18-8-9-23-21(11-18)22-12-20(39-24(15-36)26(22)40-23)13-25(37)33-14-19-3-1-2-10-32-19/h1-11,20,22,24,26,36H,12-15H2,(H,33,37)(H2,34,35,38)/t20-,22-,24-,26+/m0/s1	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC=CC=N5	C28H27F3N4O5	NNNMMCMDOXLHLD-IFPZXYOKSA-N	556.534				lincs	LSM-34361;	;formula	C28H27F3N4O5
chebi:70431				p-coumaroylputrescine		234.29420	C13H18N2O2	CJHDBEPXEKGBDW-VMPITWQZSA-N	NCCCCNC(=O)\\C=C\\c1ccc(O)cc1	InChI=1S/C13H18N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-8,16H,1-2,9-10,14H2,(H,15,17)/b8-5+	(E)-N-(4-aminobutyl)-3-(4-hydroxyphenyl)prop-2-enamide		chebi:24689		cas	34136-53-3;	;kegg	C18326;	;pmid	20954721;	;formula	C13H18N2O2
chebi:63728				8-oxo-dGDP		8-oxo-2'-deoxyguanosine-5'-diphosphate	8-oxodeoxyguanosine diphosphate	LJMLTZSNWOCYNQ-VPENINKCSA-N	InChI=1S/C10H15N5O11P2/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(25-5)2-24-28(22,23)26-27(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1	Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O3)c(=O)[nH]c2c(=O)[nH]1	C10H15N5O11P2	2'-deoxy-8-oxo-guanosine-5'-diphosphate	443.20050	2'-deoxy-8-oxo-7,8-dihydroguanosine 5'-(trihydrogen diphosphate)		chebi:37036		reaxys	8595504;	;formula	C10H15N5O11P2
chebi:126069				(6S,7R,8R)-N-(2-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(3-pyridinyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C25H23FN4O3	446.474	InChI=1S/C25H23FN4O3/c26-19-5-1-2-6-20(19)28-25(33)29-13-21-24(22(15-31)30(21)23(32)14-29)17-9-7-16(8-10-17)18-4-3-11-27-12-18/h1-12,21-22,24,31H,13-15H2,(H,28,33)/t21-,22+,24-/m1/s1	DYGXIGZWPPRTRB-AOHZBQACSA-N	C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=CC=C3F)CO)C4=CC=C(C=C4)C5=CN=CC=C5				lincs	LSM-37636;	;formula	C25H23FN4O3
chebi:105524				3,4,5-triethoxy-N-[4-(4-methylsulfonyl-1-piperazinyl)phenyl]benzamide		491.602	MEXBUQXLBIOYMP-UHFFFAOYSA-N	CCOC1=CC(=CC(=C1OCC)OCC)C(=O)NC2=CC=C(C=C2)N3CCN(CC3)S(=O)(=O)C	C24H33N3O6S	InChI=1S/C24H33N3O6S/c1-5-31-21-16-18(17-22(32-6-2)23(21)33-7-3)24(28)25-19-8-10-20(11-9-19)26-12-14-27(15-13-26)34(4,29)30/h8-11,16-17H,5-7,12-15H2,1-4H3,(H,25,28)		chebi:22702		lincs	LSM-16887;	;formula	C24H33N3O6S
chebi:121834				5-oxo-N-[3-(trifluoromethyl)phenyl]-2,3-dihydrothiazolo[3,2-a]pyrimidine-6-carboxamide		CPMZWDDDPRCVHU-UHFFFAOYSA-N	InChI=1S/C14H10F3N3O2S/c15-14(16,17)8-2-1-3-9(6-8)19-11(21)10-7-18-13-20(12(10)22)4-5-23-13/h1-3,6-7H,4-5H2,(H,19,21)	C14H10F3N3O2S	C1CSC2=NC=C(C(=O)N21)C(=O)NC3=CC=CC(=C3)C(F)(F)F	341.310				lincs	LSM-33277;	;formula	C14H10F3N3O2S
chebi:18247		chebi:2031	chebi:12107		5-amino-6-(5-phospho-D-ribitylamino)uracil		1-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-ylamino)-1-deoxy-D-ribitol 5-(dihydrogen phosphate)	C9H17N4O9P	InChI=1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/t3-,4+,6-/m0/s1	Nc1c(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)[nH]c(=O)[nH]c1=O	356.22640	RQRINYISXYAZKL-RPDRRWSUSA-N	5-Amino-2,6-dioxy-4-(5'-phosphoribitylamino)pyrimidine	5-Amino-6-(5-phosphoribitylamino)uracil	5-Amino-6-(5'-phosphoribitylamino)uracil	5-Amino-6-(5-phospho-D-ribitylamino)uracil	5-Amino-2,6-dioxy-4-(5'-phospho-D-ribitylamino)pyrimidine	1-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-1-deoxy-5-O-phosphono-D-ribitol	1-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-ylamino)-1-deoxy-5-O-phosphono-D-ribitol				beilstein	6445473;	;kegg	C04454;	;formula	C9H17N4O9P
chebi:128241				[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(2-pyrazinyl)methanone		InChI=1S/C24H24N4O3/c1-31-17-4-2-3-15(11-17)16-5-6-20-19(12-16)23-18(22(14-29)27-20)7-10-28(23)24(30)21-13-25-8-9-26-21/h2-6,8-9,11-13,18,22-23,27,29H,7,10,14H2,1H3/t18-,22+,23-/m1/s1	416.473	C24H24N4O3	COC1=CC=CC(=C1)C2=CC3=C(C=C2)N[C@H]([C@@H]4[C@H]3N(CC4)C(=O)C5=NC=CN=C5)CO	GMDSXMKSKJEZHK-YFXJRYMSSA-N				lincs	LSM-39796;	;formula	C24H24N4O3
chebi:76724		chebi:19659		2-hydroxystearate		299.46870	KIHBGTRZFAVZRV-UHFFFAOYSA-M	CCCCCCCCCCCCCCCCC(O)C([O-])=O	2-hydroxyoctadecanoate	alpha-hydroxyoctadecanoate	C18H35O3	alpha-hydroxystearate	InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1	2-OH-C18:0(1-)		chebi:76176	chebi:57560		formula	C18H35O3
chebi:29462				11-Methoxy-vinorine		11-Methoxy-vinorine	364.438	CJRRQMKNRICNIF-NYDYYXIISA-N	InChI=1S/C22H24N2O3/c1-4-12-10-24-17-8-14(12)19-18(24)9-22(21(19)27-11(2)25)15-6-5-13(26-3)7-16(15)23-20(17)22/h4-7,14,17-19,21H,8-10H2,1-3H3/b12-4-/t14-,17-,18-,19?,21+,22+/m0/s1	C22H24N2O3	COc1ccc2c(c1)N=C1[C@@H]3C[C@@H]4C5[C@H](C[C@@]21[C@@H]5OC(C)=O)N3C\\C4=C\\C				kegg	C12073;	;formula	C22H24N2O3
chebi:117763				1-[[(3R,9S,10R)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	InChI=1S/C33H55N5O6/c1-22(2)34-33(42)37(6)20-30-23(3)19-38(24(4)21-39)31(40)28-18-27(36-32(41)35-26-13-8-7-9-14-26)15-16-29(28)44-25(5)12-10-11-17-43-30/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,34,42)(H2,35,36,41)/t23-,24-,25-,30-/m1/s1	RSKGZFLSRBPJST-SFOWLQBLSA-N	C33H55N5O6	617.821		chebi:24995		lincs	LSM-29212;	;formula	C33H55N5O6
chebi:3532				Centrolobine		Centrolobine	InChI=1S/C20H24O3/c1-22-18-13-8-16(9-14-18)20-4-2-3-19(23-20)12-7-15-5-10-17(21)11-6-15/h5-6,8-11,13-14,19-21H,2-4,7,12H2,1H3/t19-,20+/m1/s1	VKLGDLFSGNHXAV-UXHICEINSA-N	C20H24O3	COc1ccc(cc1)[C@@H]1CCC[C@H](CCc2ccc(O)cc2)O1	312.404				cas	1484-91-9;	;kegg	C10436;	;knapsack	C00002722;	;formula	C20H24O3
chebi:36666				cis-stilben-4-ol		196.24448	InChI=1S/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H/b7-6-	4-[(Z)-2-phenylethenyl]phenol	Oc1ccc(cc1)\\C=C/c1ccccc1	C14H12O	4-[(Z)-2-phenylvinyl]phenol	QVLMUEOXQBUPAH-SREVYHEPSA-N		chebi:36664		beilstein	3197613;	;formula	C14H12O
chebi:114675				N-[4-[[3-(4-sulfamoylanilino)-2-quinoxalinyl]sulfamoyl]phenyl]acetamide		QBZDBXBXLKXGGS-UHFFFAOYSA-N	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NC4=CC=C(C=C4)S(=O)(=O)N	512.564	InChI=1S/C22H20N6O5S2/c1-14(29)24-15-8-12-18(13-9-15)35(32,33)28-22-21(26-19-4-2-3-5-20(19)27-22)25-16-6-10-17(11-7-16)34(23,30)31/h2-13H,1H3,(H,24,29)(H,25,26)(H,27,28)(H2,23,30,31)	C22H20N6O5S2				lincs	LSM-26137;	;formula	C22H20N6O5S2
chebi:115654				3-(3,4-dimethylphenyl)sulfonyl-2-imino-1-prop-2-enyl-5-dipyrido[1,2-e:4',3'-f]pyrimidinone		420.486	FHRJSUUAGIDHJY-UHFFFAOYSA-N	C22H20N4O3S	CC1=C(C=C(C=C1)S(=O)(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CC=C)C	InChI=1S/C22H20N4O3S/c1-4-10-26-20(23)18(30(28,29)16-9-8-14(2)15(3)12-16)13-17-21(26)24-19-7-5-6-11-25(19)22(17)27/h4-9,11-13,23H,1,10H2,2-3H3				lincs	LSM-27111;	;formula	C22H20N4O3S
chebi:37707				gulopyranose		gulopyranose	C6H12O6		chebi:37691		formula	C6H12O6
chebi:93238				6-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine		InChI=1S/C20H15N3O2S/c1-2-15(26-7-1)10-21-20-16-8-13(3-5-17(16)22-11-23-20)14-4-6-18-19(9-14)25-12-24-18/h1-9,11H,10,12H2,(H,21,22,23)	361.419	C20H15N3O2S	C1OC2=C(O1)C=C(C=C2)C3=CC4=C(C=C3)N=CN=C4NCC5=CC=CS5	QFBOPHGXTBOQRN-UHFFFAOYSA-N				lincs	LSM-3577;	;formula	C20H15N3O2S
chebi:63627		chebi:32227		tinidazole		CCS(=O)(=O)CCn1c(C)ncc1[N+]([O-])=O	InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3	C8H13N3O4S	timidazole	HJLSLZFTEKNLFI-UHFFFAOYSA-N	247.27200	1-[2-(ethylsulfonyl)ethyl]-2-methyl-5-nitro-1H-imidazole				wikipedia	Tinidazole;	;lincs	LSM-5948;	;kegg	D01426;	;formula	C8H13N3O4S;	;patent	US3376311;	;drugbank	DB00911;	;pmid	5458368;	;reaxys	618182
chebi:121582				N-[1-(2-fluorophenyl)ethylideneamino]benzamide		C15H13FN2O	CC(=NNC(=O)C1=CC=CC=C1)C2=CC=CC=C2F	LSAPTPWUWQYFGK-UHFFFAOYSA-N	256.275	InChI=1S/C15H13FN2O/c1-11(13-9-5-6-10-14(13)16)17-18-15(19)12-7-3-2-4-8-12/h2-10H,1H3,(H,18,19)		chebi:22723		lincs	LSM-33025;	;formula	C15H13FN2O
chebi:103973				2-[4-(2,3-dimethylphenyl)-1-piperazinyl]-1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone		RBAQJKQTFAIPRX-UHFFFAOYSA-N	CC1=CC2=C(C=C1)NC3=C2CN(CC3)C(=O)CN4CCN(CC4)C5=CC=CC(=C5C)C	InChI=1S/C26H32N4O/c1-18-7-8-23-21(15-18)22-16-30(10-9-24(22)27-23)26(31)17-28-11-13-29(14-12-28)25-6-4-5-19(2)20(25)3/h4-8,15,27H,9-14,16-17H2,1-3H3	C26H32N4O	416.559				lincs	LSM-15326;	;formula	C26H32N4O
chebi:77515				5-phenyldodecane		246.43080	CCCCCCCC(CCCC)c1ccccc1	(1-butyloctyl)benzene	InChI=1S/C18H30/c1-3-5-7-8-10-14-17(13-6-4-2)18-15-11-9-12-16-18/h9,11-12,15-17H,3-8,10,13-14H2,1-2H3	alpha-butyloctylbenzene	NPAWGLOPXKCTCV-UHFFFAOYSA-N	C18H30	dodecan-5-ylbenzene				cas	2719-63-3;	;reaxys	2442659;	;formula	C18H30
chebi:53072				beta-L-galactose 1-phosphate		HXXFSFRBOHSIMQ-SXUWKVJYSA-N	1-O-phosphono-beta-L-galactopyranose	InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6+/m0/s1	L-Galactose 1-phosphate	260.13580	C6H13O9P	beta-L-galactopyranose 1-(dihydrogen phosphate)	OC[C@@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O		chebi:53025		beilstein	8039534;	;kegg	C15926;	;pmid	24123252;	;formula	C6H13O9P;	;reaxys	8039534
chebi:131343				4-nitrophenyl 1-naphthoate		O(C(=O)C=1C=2C(C=CC1)=CC=CC2)C3=CC=C([N+]([O-])=O)C=C3	LFZNDEUETPVUAT-UHFFFAOYSA-N	C17H11NO4	4-nitrophenyl naphthalene-1-carboxylate	293.274	InChI=1S/C17H11NO4/c19-17(22-14-10-8-13(9-11-14)18(20)21)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H		chebi:46831		reaxys	1997865;	;formula	C17H11NO4
chebi:93749				4-hexylbenzene-1,3-diol		CCCCCCC1=C(C=C(C=C1)O)O	InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3	C12H18O2	194.271	WFJIVOKAWHGMBH-UHFFFAOYSA-N				lincs	LSM-4250;	;formula	C12H18O2
chebi:108185				8-methyl-1-[2-(2-methyl-1-piperidinyl)-2-oxoethyl]-4-[1]benzopyrano[4,3-c]pyrazolone		C19H21N3O3	InChI=1S/C19H21N3O3/c1-12-6-7-16-14(9-12)18-15(19(24)25-16)10-20-22(18)11-17(23)21-8-4-3-5-13(21)2/h6-7,9-10,13H,3-5,8,11H2,1-2H3	CC1CCCCN1C(=O)CN2C3=C(C=N2)C(=O)OC4=C3C=C(C=C4)C	ZCZOAZQPIZRACP-UHFFFAOYSA-N	339.389				lincs	LSM-19562;	;formula	C19H21N3O3
chebi:60172				beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-Glc		beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-Glcp	Lacto-N-neohexaose	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	1072.96270	NPPRJALWPIXIHO-PNCMPRLYSA-N	InChI=1S/C40H68N2O31/c1-9(48)41-17-22(53)31(70-38-28(59)24(55)19(50)11(3-43)65-38)14(6-46)67-36(17)63-8-16-21(52)34(30(61)40(69-16)72-33-13(5-45)64-35(62)27(58)26(33)57)73-37-18(42-10(2)49)23(54)32(15(7-47)68-37)71-39-29(60)25(56)20(51)12(4-44)66-39/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,33-,34+,35?,36-,37+,38+,39+,40+/m1/s1	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O	C40H68N2O31	LNnH				beilstein	5717647;	;kegg	G00555;	;pmid	7790083	15158661	11787695	19913595	4537310	12042246;	;formula	C40H68N2O31
chebi:110474				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		InChI=1S/C22H25FN2O6S/c1-32(28,29)25-14-6-7-19-16(8-14)17-9-15(30-20(12-26)22(17)31-19)10-21(27)24-11-13-4-2-3-5-18(13)23/h2-8,15,17,20,22,25-26H,9-12H2,1H3,(H,24,27)/t15-,17-,20-,22+/m1/s1	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=C4F	464.509	C22H25FN2O6S	YAXGDUBZOVIXTE-HHRWBCNNSA-N		chebi:35358		lincs	LSM-21921;	;formula	C22H25FN2O6S
chebi:113948				(2R)-2-[(4R,5S)-8-(3-methoxyphenyl)-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	C28H35N3O5S	RUWJTSGBQQPZMY-LGVUCKNBSA-N	525.662	InChI=1S/C28H35N3O5S/c1-20-16-31(21(2)19-32)37(33,34)28-9-8-24(23-6-5-7-25(14-23)35-4)15-26(28)36-27(20)18-30(3)17-22-10-12-29-13-11-22/h5-15,20-21,27,32H,16-19H2,1-4H3/t20-,21-,27-/m1/s1		chebi:51683		lincs	LSM-25380;	;formula	C28H35N3O5S
chebi:130491				N-[[(2R,3R)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO	YQGAKIQJRGADCP-WYEJZRMESA-N	InChI=1S/C28H34FN3O4/c1-18-15-32(19(2)17-33)28(35)24-13-22(20-8-5-4-6-9-20)14-30-26(24)36-25(18)16-31(3)27(34)21-10-7-11-23(29)12-21/h7-8,10-14,18-19,25,33H,4-6,9,15-17H2,1-3H3/t18-,19+,25+/m1/s1	495.587	C28H34FN3O4				lincs	LSM-42040;	;formula	C28H34FN3O4
chebi:58600				N(tele)-methylhistaminium		C6H12N3	Cn1cnc(CC[NH3+])c1	126.17960	N(tau)-methylhistamine	InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+1	FHQDWPCFSJMNCT-UHFFFAOYSA-O	2-(1-methyl-1H-imidazol-4-yl)ethanaminium				metacyc	N-METHYL-HISTAMINE;	;formula	C6H12N3
chebi:120684				LSM-32126		LPOVZYAQDKNJJI-UHFFFAOYSA-N	422.436	CC1=NN(C(=O)C1=CNN2C(=O)C3=C4C(=CC=C5C4=C(CC5)C=C3)C2=O)C6=CC=CC=C6	InChI=1S/C25H18N4O3/c1-14-20(25(32)28(27-14)17-5-3-2-4-6-17)13-26-29-23(30)18-11-9-15-7-8-16-10-12-19(24(29)31)22(18)21(15)16/h2-6,9-13,26H,7-8H2,1H3	C25H18N4O3				lincs	LSM-32126;	;formula	C25H18N4O3
chebi:104034				1-(2-methyl-4-benzofuro[3,2-d]pyrimidinyl)-3-piperidinecarboxylic acid ethyl ester		CCOC(=O)C1CCCN(C1)C2=NC(=NC3=C2OC4=CC=CC=C43)C	C19H21N3O3	XVSASXGJQRVIDN-UHFFFAOYSA-N	InChI=1S/C19H21N3O3/c1-3-24-19(23)13-7-6-10-22(11-13)18-17-16(20-12(2)21-18)14-8-4-5-9-15(14)25-17/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3	339.389				lincs	LSM-15392;	;formula	C19H21N3O3
chebi:16904		chebi:24055	chebi:14269	chebi:5110		fluoren-9-ol		9-Fluorenol	OC1c2ccccc2-c2ccccc12	Fluoren-9-ol	182.21790	9H-fluoren-9-ol	9-Hydroxyfluorene	C13H10O	9-fluorenol	9-hydroxyfluorene	Diphenylene carbinol	AFMVESZOYKHDBJ-UHFFFAOYSA-N	fluorenol	InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H		chebi:35681		wikipedia	Fluorenol;	;um-bbd_compid	c0389;	;kegg	C06711;	;hmdb	HMDB59803;	;formula	C13H10O;	;cas	1689-64-1;	;metacyc	9FLUORENOL;	;pmid	23398398	27392565	8328814	11349923	26780142	23254141	27287336
chebi:104836				N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		InChI=1S/C31H47N3O6S/c1-22-11-14-27(15-12-22)41(37,38)33(7)20-30-23(2)19-34(24(3)21-35)31(36)28-18-26(32(5)6)13-16-29(28)40-25(4)10-8-9-17-39-30/h11-16,18,23-25,30,35H,8-10,17,19-21H2,1-7H3/t23-,24+,25+,30-/m0/s1	C31H47N3O6S	589.789	HYZLHQOJAWWHRH-RPQPUBLWSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C		chebi:24995		lincs	LSM-16199;	;formula	C31H47N3O6S
chebi:92636				N-[2-[4-[[2-[(hydroxyamino)-oxomethyl]-4,6-dimethylphenyl]-(phenylmethyl)sulfamoyl]phenoxy]ethyl]-2-benzofurancarboxamide		FARMEEAGJWMFSZ-UHFFFAOYSA-N	613.682	C33H31N3O7S	InChI=1S/C33H31N3O7S/c1-22-18-23(2)31(28(19-22)32(37)35-39)36(21-24-8-4-3-5-9-24)44(40,41)27-14-12-26(13-15-27)42-17-16-34-33(38)30-20-25-10-6-7-11-29(25)43-30/h3-15,18-20,39H,16-17,21H2,1-2H3,(H,34,38)(H,35,37)	CC1=CC(=C(C(=C1)C(=O)NO)N(CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)OCCNC(=O)C4=CC5=CC=CC=C5O4)C		chebi:35358		lincs	LSM-2795;	;formula	C33H31N3O7S
chebi:40050		chebi:40043	chebi:2684		amprenavir		InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1	(3S)-tetrahydrofuran-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-benzyl-2-hydroxypropyl]carbamate	C25H35N3O6S	Amprenavir	YMARZQAQMVYCKC-OEMFJLHTSA-N	CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1	505.62802	Agenerase	(3S)-Tetrahydro-3-furanyl ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)carbamate		chebi:35358	chebi:23003		wikipedia	Amprenavir;	;cas	161814-49-9;	;kegg	C08086	D00894;	;formula	C25H35N3O6S	505.62802;	;beilstein	10126027;	;drugbank	DB00701
chebi:5628				Harzianopyridone		281.305	Harzianopyridone	InChI=1S/C14H19NO5/c1-5-6-7-8(2)10(16)9-11(17)12(19-3)14(20-4)15-13(9)18/h5-6,8H,7H2,1-4H3,(H2,15,17,18)/b6-5+/t8-/m1/s1	COc1[nH]c(=O)c(C(=O)[C@H](C)C\\C=C\\C)c(O)c1OC	C14H19NO5	FPYAYFJAGDIMEX-HQZHTGGTSA-N		chebi:76224		cas	126637-69-2;	;kegg	C10150;	;knapsack	C00002044;	;formula	C14H19NO5
chebi:8059				Phendimetrazine		191.270	Phendimetrazine	C[C@H]1[C@@H](OCCN1C)c1ccccc1	InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12+/m0/s1	MFOCDFTXLCYLKU-CMPLNLGQSA-N	C12H17NO				cas	634-03-7;	;kegg	D08347	C07904;	;formula	C12H17NO
chebi:123908				4,4,4-trifluoro-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		OMPYFAIFRLVIFJ-ZQIPMTRKSA-N	InChI=1S/C33H46F3N3O5/c1-23-19-39(24(2)22-40)32(42)28-18-27(37-31(41)15-16-33(34,35)36)13-14-29(28)44-25(3)10-8-9-17-43-30(23)21-38(4)20-26-11-6-5-7-12-26/h5-7,11-14,18,23-25,30,40H,8-10,15-17,19-22H2,1-4H3,(H,37,41)/t23-,24-,25+,30+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	621.732	C33H46F3N3O5		chebi:24995		lincs	LSM-35350;	;formula	C33H46F3N3O5
chebi:102345				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		553.734	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	ZGCRSIABJPRXFC-RZDWVWPCSA-N	C32H47N3O5	InChI=1S/C32H47N3O5/c1-23-20-35(24(2)22-36)32(38)28-19-27(33(4)5)15-16-29(28)40-25(3)12-10-11-17-39-30(23)21-34(6)31(37)18-26-13-8-7-9-14-26/h7-9,13-16,19,23-25,30,36H,10-12,17-18,20-22H2,1-6H3/t23-,24+,25+,30+/m0/s1		chebi:24995		lincs	LSM-13697;	;formula	C32H47N3O5
chebi:73607				Lys-Val		245.31860	InChI=1S/C11H23N3O3/c1-7(2)9(11(16)17)14-10(15)8(13)5-3-4-6-12/h7-9H,3-6,12-13H2,1-2H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1	Lysylvaline	K-V	CC(C)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O	YQAIUOWPSUOINN-IUCAKERBSA-N	L-lysyl-L-valine	KV	C11H23N3O3	L-Lys-L-Val		chebi:46761		cas	20556-11-0;	;hmdb	HMDB28964;	;reaxys	2375614;	;formula	C11H23N3O3
chebi:53562				(S)-gatifloxacin		COc1c(N2CCN[C@@H](C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1	1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-methylpiperazin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid	C19H22FN3O4	InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)/t10-/m0/s1	XUBOMFCQGDBHNK-JTQLQIEISA-N	375.39410		chebi:5280		beilstein	9090393;	;reaxys	9090393;	;formula	C19H22FN3O4
chebi:103336				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C34H45N5O5/c1-24-20-39(25(2)23-40)34(42)30-19-29(37-33(41)28-12-16-36-17-13-28)8-9-31(30)44-26(3)7-5-6-18-43-32(24)22-38(4)21-27-10-14-35-15-11-27/h8-17,19,24-26,32,40H,5-7,18,20-23H2,1-4H3,(H,37,41)/t24-,25+,26+,32-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	C34H45N5O5	603.753	ZCWFLIQXFDCFQH-XDMKPEOCSA-N		chebi:24995		lincs	LSM-14680;	;formula	C34H45N5O5
chebi:70689				(+)-(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol		314.37560	RECNHCLFPNYLCU-BCMPFUBYSA-N	O[C@H](CC\\C=C\\c1ccc(O)cc1)CCc1ccc(O)c(O)c1	4-[(3R,6E)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-en-1-yl]benzene-1,2-diol	InChI=1S/C19H22O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h1,3,5-6,8-10,12-13,16,20-23H,2,4,7,11H2/b3-1+/t16-/m1/s1	C19H22O4		chebi:35681		reaxys	21038423;	;formula	C19H22O4
chebi:123675				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		508.653	C29H40N4O4	FYESYKULLQIDLV-GNMOFYLKSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	InChI=1S/C29H40N4O4/c1-20-16-33(21(2)19-34)29(36)25-15-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)37-27(20)18-32(3)17-22-7-5-4-6-8-22/h9-15,20-22,27,34H,4-8,16-19H2,1-3H3,(H,31,35)/t20-,21-,27+/m1/s1		chebi:25529		lincs	LSM-35117;	;formula	C29H40N4O4
chebi:20937				D-fructuronic acid		D-lyxo-hex-5-ulosonic acid	C6H10O7	D-fructuronic acid		chebi:24113		formula	C6H10O7
chebi:100759				LSM-12133		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)CC(F)(F)F)[C@@H](C)CO	528.586	InChI=1S/C25H31F3N2O5S/c1-17-12-30(18(2)14-31)24(32)22-11-7-6-10-21(22)20-9-5-4-8-19(20)15-35-23(17)13-29(3)36(33,34)16-25(26,27)28/h4-11,17-18,23,31H,12-16H2,1-3H3/t17-,18+,23-/m1/s1	YLVWKLWKMUPGPR-IEGUWTFLSA-N	C25H31F3N2O5S				lincs	LSM-12133;	;formula	C25H31F3N2O5S
chebi:89717				trans-2-Dodecenoylcarnitine		C19H35NO4	(4S)-4-[(2E)-dodec-2-enoyloxy]-4-(trimethylazaniumyl)butanoate	InChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(20(2,3)4)15-16-18(21)22/h13-14,17H,5-12,15-16H2,1-4H3/b14-13+/t17-/m0/s1	[C@H](CCC([O-])=O)([N+](C)(C)C)OC(\\C=C\\CCCCCCCCC)=O	341.486	JEOZLTJHDSKQIT-CLVCIHKQSA-N	Dodecenoyl-L-carnitine		chebi:35748		hmdb	HMDB13326;	;pmid	24023812;	;formula	C19H35NO4
chebi:75019				Ins-1-P-6-Man-1-2-Ins-1-P-Cer B/B' 46:0(2-)		Inositol-P-mannose-inositol-P-ceramide B/B' 46:0(2-)	M(IP)2C-B/B' 46:0(2-)	O[C@H]([*])[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O	C64H124NO25P2		chebi:75000		formula	C64H124NO25P2
chebi:106361				LSM-17721		C22H35N3O5S	InChI=1S/C22H35N3O5S/c1-6-8-18-9-10-21-19(12-18)30-20(14-24(5)22(27)23-11-7-2)16(3)13-25(17(4)15-26)31(21,28)29/h6,8-10,12,16-17,20,26H,7,11,13-15H2,1-5H3,(H,23,27)/t16-,17-,20-/m0/s1	BVEGZLWFKAUDHP-ZWOKBUDYSA-N	453.597	CCCNC(=O)N(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C=CC)[C@@H](C)CO)C				lincs	LSM-17721;	;formula	C22H35N3O5S
chebi:93642				5-amino-1-methyl-3-(1-naphthalenylmethyl)-4-pyrazolecarbonitrile		InChI=1S/C16H14N4/c1-20-16(18)14(10-17)15(19-20)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8H,9,18H2,1H3	CN1C(=C(C(=N1)CC2=CC=CC3=CC=CC=C32)C#N)N	262.310	C16H14N4	IYMLKYIERCOLBI-UHFFFAOYSA-N				lincs	LSM-4111;	;formula	C16H14N4
chebi:97419				2-[(1R,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		InChI=1S/C28H29FN2O7S/c1-36-24-5-3-2-4-17(24)15-30-27(33)14-20-13-23-22-12-19(8-11-25(22)38-28(23)26(16-32)37-20)31-39(34,35)21-9-6-18(29)7-10-21/h2-12,20,23,26,28,31-32H,13-16H2,1H3,(H,30,33)/t20-,23+,26+,28-/m0/s1	556.605	C28H29FN2O7S	CRNISVWSFUFTQR-NZIYMESCSA-N	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F		chebi:35358		lincs	LSM-8798;	;formula	C28H29FN2O7S
chebi:80911				3-Bromo-tyrosine		C9H10BrNO3	InChI=1S/C9H10BrNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)	HGWOSUKIFQMEIF-UHFFFAOYSA-N	260.08500	NC(Cc1ccc(O)c(Br)c1)C(O)=O	3-Bromotyrosine		chebi:25384		cas	54788-30-6;	;kegg	C17079;	;formula	C9H10BrNO3
chebi:51052		chebi:19039	chebi:6552		lucanthone		1-diethylaminoethylethylamino-4-methyl-thioxanthenone	lucanthonum	lucantona	C20H24N2OS	FBQPGGIHOFZRGH-UHFFFAOYSA-N	lucanthone	InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3	1-((2-(diethylamino)ethyl)amino)-4-methylthioxanthen-9-one	340.48200	1-{[2-(diethylamino)ethyl]amino}-4-methylthioxanthen-9-one	1-{[2-(diethylamino)ethyl]amino}-4-methyl-9H-thioxanthen-9-one	Lucanthone	CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12				wikipedia	Lucanthone;	;cas	479-50-5;	;kegg	C11715;	;hmdb	HMDB15607;	;formula	C20H24N2OS;	;beilstein	312369;	;drugbank	DB04967;	;reaxys	312369;	;pmid	4368942	21148553	6887199	21935361	9169823
chebi:86741				lignin cw compound-2048		C12H16O4	InChI=1S/C12H16O4/c1-4-15-9(2)16-11-6-5-10(8-13)7-12(11)14-3/h5-9H,4H2,1-3H3	CCOC(C)OC=1C=CC(=CC1OC)C=O	CJUITNQMPCWSGJ-UHFFFAOYSA-N	224.104858992		chebi:35618		formula	C12H16O4
chebi:79038				mevinolinate		lovastatin acid(1-)	421.54750	CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H]12	C24H37O6	(3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate	lovastatin carboxylate	QLJODMDSTUBWDW-BXMDZJJMSA-M	InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/p-1/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1		chebi:36059		pmid	19530726;	;formula	C24H37O6
chebi:123578				2-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]benzamide		C1C[C@H]([C@H](O[C@@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=CC=CC=C3F	InChI=1S/C22H27FN2O5S/c23-19-9-5-4-8-18(19)22(27)25-20-11-10-17(30-21(20)14-26)12-13-24-31(28,29)15-16-6-2-1-3-7-16/h1-9,17,20-21,24,26H,10-15H2,(H,25,27)/t17-,20+,21+/m0/s1	450.526	GXRAKWRWAOCDKZ-IOMROCGXSA-N	C22H27FN2O5S				lincs	LSM-35020;	;formula	C22H27FN2O5S
chebi:49195		chebi:58791		3beta-hydroxy-9beta-pimara-7,15-dien-19,6beta-olide		InChI=1S/C20H28O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-16,21H,1,6-9,11H2,2-4H3/t13-,14-,15+,16-,18-,19-,20+/m1/s1	C20H28O3	316.43452	[H][C@@]12OC(=O)[C@@]3(C)[C@@H](O)CC[C@](C)([C@]4([H])CC[C@](C)(CC4=C1)C=C)[C@@]23[H]	SPZLJXUKZRAIQP-KSYFULEYSA-N	3beta-hydroxy-6beta,18-epoxy-9beta-pimara-7,15-dien-18-one		chebi:49193		beilstein	1261198;	;kegg	C18016;	;formula	C20H28O3
chebi:75740				(+)-taxifolin 3-O-alpha-L-arabinofuranoside		OC[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O	(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl alpha-L-arabinofuranoside	PPDQWYOCNSWEMD-RKVCGOANSA-N	C20H20O11	InChI=1S/C20H20O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17-26,28H,6H2/t13-,15-,17+,18+,19-,20-/m0/s1	436.36620		chebi:48024	chebi:37572	chebi:72730	chebi:38742		reaxys	7419328;	;formula	C20H20O11
chebi:120872				N-[5-[[2-(2-furanylmethylamino)-2-oxoethyl]thio]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide		418.450	C17H14N4O5S2	C1OC2=C(O1)C=C(C=C2)C(=O)NC3=NN=C(S3)SCC(=O)NCC4=CC=CO4	LVPFTFPRHGPUHX-UHFFFAOYSA-N	InChI=1S/C17H14N4O5S2/c22-14(18-7-11-2-1-5-24-11)8-27-17-21-20-16(28-17)19-15(23)10-3-4-12-13(6-10)26-9-25-12/h1-6H,7-9H2,(H,18,22)(H,19,20,23)				lincs	LSM-32315;	;formula	C17H14N4O5S2
chebi:99993				LSM-11372		InChI=1S/C27H31N3O6/c1-35-17-23(32)30-22-15-29-21(10-9-19(26(29)33)8-7-18-5-3-2-4-6-18)25(30)24(20(22)16-31)27(34)28-11-13-36-14-12-28/h2-10,20,22,24-25,31H,11-17H2,1H3/t20-,22-,24+,25+/m1/s1	COCC(=O)N1[C@@H]2CN3C(=CC=C(C3=O)C=CC4=CC=CC=C4)[C@H]1[C@H]([C@@H]2CO)C(=O)N5CCOCC5	C27H31N3O6	XMUOPSKEXGVNOG-KAKDDGLXSA-N	493.553		chebi:46770		lincs	LSM-11372;	;formula	C27H31N3O6
chebi:127831				1-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		C35H38N4O6	610.701	InChI=1S/C35H38N4O6/c1-22-17-39(23(2)20-40)34(41)27-11-7-13-29(37-35(42)36-28-12-6-9-25-8-4-5-10-26(25)28)33(27)45-32(22)19-38(3)18-24-14-15-30-31(16-24)44-21-43-30/h4-16,22-23,32,40H,17-21H2,1-3H3,(H2,36,37,42)/t22-,23+,32-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)CC5=CC6=C(C=C5)OCO6)[C@H](C)CO	LDFNDVLWJVMLLU-YBBGPBPVSA-N				lincs	LSM-39387;	;formula	C35H38N4O6
chebi:112387				N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-3-pyridinecarboxamide		C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=C(N=CC=C3)Cl	C14H11ClN2O3	290.702	InChI=1S/C14H11ClN2O3/c15-13-10(2-1-5-16-13)14(18)17-7-9-3-4-11-12(6-9)20-8-19-11/h1-6H,7-8H2,(H,17,18)	LTGZXNNLHRHJJD-UHFFFAOYSA-N				lincs	LSM-23799;	;formula	C14H11ClN2O3
chebi:44799				(4-\{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl\}-1,3-thiazol-2-yl)methanol		422.50124	{4-[3-(6,7-DIETHOXY-QUINAZOLIN-4-YLAMINO)-PHENYL]-THIAZOL-2-YL}-METHANOL	C22H22N4O3S	(4-{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl}-1,3-thiazol-2-yl)methanol				pdbechem	PFE;	;formula	C22H22N4O3S
chebi:81684				5-Carboxyvanillic acid		COc1cc(cc(C(O)=O)c1O)C(O)=O	NLSSJYQPZIQJNC-UHFFFAOYSA-N	4-Hydroxy-5-methoxyisophthalate	4-Hydroxy-5-methoxy-1,3-benzenedicarboxylate	5-Carboxyvanillate	212.15620	C9H8O6	InChI=1S/C9H8O6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)(H,13,14)		chebi:19643		cas	2134-91-0;	;kegg	C18338;	;formula	C9H8O6
chebi:128871				4-(dimethylamino)-N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	YRAOJEGTHQJVGH-APSVEGKFSA-N	C32H50N4O7S2	InChI=1S/C32H50N4O7S2/c1-23-20-36(24(2)22-37)32(39)27-19-26(33-45(40,41)31-13-10-18-44-31)14-15-28(27)43-25(3)11-7-8-17-42-29(23)21-35(6)30(38)12-9-16-34(4)5/h10,13-15,18-19,23-25,29,33,37H,7-9,11-12,16-17,20-22H2,1-6H3/t23-,24+,25-,29+/m0/s1	666.895		chebi:24995		lincs	LSM-40423;	;formula	C32H50N4O7S2
chebi:92880				2-amino-1-(4-methylphenyl)-6-oxo-4-phenylpyridine-3,5-dicarbonitrile		326.352	InChI=1S/C20H14N4O/c1-13-7-9-15(10-8-13)24-19(23)16(11-21)18(17(12-22)20(24)25)14-5-3-2-4-6-14/h2-10H,23H2,1H3	DWDWEGGEKMILES-UHFFFAOYSA-N	C20H14N4O	CC1=CC=C(C=C1)N2C(=C(C(=C(C2=O)C#N)C3=CC=CC=C3)C#N)N				lincs	LSM-3117;	;formula	C20H14N4O
chebi:49304				5-oxo-furan-2-acetyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(5-oxooxolan-2-yl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}	893.64544	NTLIHRNVJLBCQK-FOLKQPSDSA-N	5-oxo-furan-2-acetyl-coenzyme A	3-hydroxyadipoyl-CoA lactone	5-oxo-furan-2-ethanoyl-CoA	5-oxo-furan-2-ethanoyl-coenzyme A	C27H42N7O19P3S	InChI=1S/C27H42N7O19P3S/c1-27(2,22(39)25(40)30-6-5-16(35)29-7-8-57-18(37)9-14-3-4-17(36)50-14)11-49-56(46,47)53-55(44,45)48-10-15-21(52-54(41,42)43)20(38)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,38-39H,3-11H2,1-2H3,(H,29,35)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t14?,15-,20-,21-,22+,26-/m1/s1	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1CCC(=O)O1	beta-hydroxyadipyl-CoA lactone		chebi:37581	chebi:17984		formula	C27H42N7O19P3S
chebi:85901				epivancomycin		MYPYJXKWCTUITO-UNZADAAQSA-N	C66H75Cl2N9O24	1449.25400	InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57-,65-,66-/m0/s1	CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)c(Cl)c2		chebi:24396		pmid	15070728	11294642;	;formula	C66H75Cl2N9O24
chebi:11750		chebi:64388		3-sn-phosphatidyl-L-serine		1-D-phosphatidyl-L-serine	C8H12NO10PR2	3-L-phosphatidyl-L-serine	N[C@@H](COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)C(O)=O	3-sn-phosphatidyl-L-serines	1,2-diacyl-sn-glycero-3-phospho-L-serine	1,2-diacyl-sn-glycerol 3-phospho-L-serine	3-O-sn-phosphatidyl-L-serine	L-alpha-phosphatidylserine		chebi:18303		kegg	C02737;	;pmid	16341241;	;formula	C8H12NO10PR2;	;lipid_maps_instance	LMGP03010000
chebi:58817				2-(3-methylthiopropyl)malate(2-)		2-(3-methylthio)propylmalate	C8H12O5S	2-hydroxy-2-[3-(methylsulfanyl)propyl]butanedioate	220.24300	InChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/p-2	CSCCCC(O)(CC([O-])=O)C([O-])=O	WLOKFRZXOVZGIN-UHFFFAOYSA-L	2-hydroxy-2-[3-(methylsulfanyl)propyl]succinate		chebi:133494		formula	C8H12O5S
chebi:95994				(2S)-2-[(4S,5R)-8-[2-(3-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		BMTZFXAWOLTARL-WOVHNISZSA-N	C27H36N2O5S	CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC3=CC(=CC=C3)OC)[C@@H](C)CO)C	500.652	InChI=1S/C27H36N2O5S/c1-6-14-28(4)18-26-20(2)17-29(21(3)19-30)35(31,32)27-13-12-23(16-25(27)34-26)11-10-22-8-7-9-24(15-22)33-5/h7-9,12-13,15-16,20-21,26,30H,6,14,17-19H2,1-5H3/t20-,21-,26-/m0/s1		chebi:51683		lincs	LSM-7373;	;formula	C27H36N2O5S
chebi:82104				Bromofos		C8H8BrCl2O3PS	InChI=1S/C8H8BrCl2O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3	365.99600	COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl	NYQDCVLCJXRDSK-UHFFFAOYSA-N				cas	2104-96-3;	;kegg	C18965;	;formula	C8H8BrCl2O3PS
chebi:122221				N-cyclohexyl-2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]acetamide		397.510	InChI=1S/C20H35N3O5/c24-14-18-17(22-20(26)13-23-8-10-27-11-9-23)7-6-16(28-18)12-19(25)21-15-4-2-1-3-5-15/h15-18,24H,1-14H2,(H,21,25)(H,22,26)/t16-,17+,18-/m0/s1	NIFMHKNMYGHVIX-KSZLIROESA-N	C1CCC(CC1)NC(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3	C20H35N3O5		chebi:22475		lincs	LSM-33664;	;formula	C20H35N3O5
chebi:123874				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		IMDFAXAHWGRKQV-ATLLOTDBSA-N	InChI=1S/C28H34F3N3O6/c1-17-12-34(18(2)15-35)27(37)21-11-20(32-26(36)8-9-28(29,30)31)5-7-22(21)40-25(17)14-33(3)13-19-4-6-23-24(10-19)39-16-38-23/h4-7,10-11,17-18,25,35H,8-9,12-16H2,1-3H3,(H,32,36)/t17-,18+,25-/m0/s1	565.582	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	C28H34F3N3O6				lincs	LSM-35316;	;formula	C28H34F3N3O6
chebi:120313				3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxanyl]benzamide		CC1=CC=C(C=C1)S(=O)(=O)NCC[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	450.526	InChI=1S/C22H27FN2O5S/c1-15-5-8-19(9-6-15)31(28,29)24-12-11-18-7-10-20(21(14-26)30-18)25-22(27)16-3-2-4-17(23)13-16/h2-6,8-9,13,18,20-21,24,26H,7,10-12,14H2,1H3,(H,25,27)/t18-,20+,21+/m0/s1	NLJLXKOEVYKMMF-CEWLAPEOSA-N	C22H27FN2O5S				lincs	LSM-31756;	;formula	C22H27FN2O5S
chebi:104840				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		IMDGVULVCKQBDZ-CMSZEEODSA-N	C31H45N3O5	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	539.707	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,35H,10-12,17,19-21H2,1-6H3/t22-,23+,24+,29+/m0/s1		chebi:24995		lincs	LSM-16203;	;formula	C31H45N3O5
chebi:121160				N-[5-(phenylmethyl)-1,3,4-thiadiazol-2-yl]carbamic acid methyl ester		ZQVIBMPIELPRTQ-UHFFFAOYSA-N	C11H11N3O2S	249.290	InChI=1S/C11H11N3O2S/c1-16-11(15)12-10-14-13-9(17-10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,14,15)	COC(=O)NC1=NN=C(S1)CC2=CC=CC=C2				lincs	LSM-32603;	;formula	C11H11N3O2S
chebi:130763				[(3aS,4S,9bS)-8-(2-fluorophenyl)-5-methyl-1-(3-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		RVAJSSWYGUKEHO-BYXVTNLJSA-N	InChI=1S/C26H27FN2O3S/c1-17-6-5-7-19(14-17)33(31,32)29-13-12-21-25(16-30)28(2)24-11-10-18(15-22(24)26(21)29)20-8-3-4-9-23(20)27/h3-11,14-15,21,25-26,30H,12-13,16H2,1-2H3/t21-,25+,26-/m0/s1	466.570	C26H27FN2O3S	CC1=CC(=CC=C1)S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C5=CC=CC=C5F)N([C@@H]3CO)C				lincs	LSM-42312;	;formula	C26H27FN2O3S
chebi:95230				N-[(2R,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		C33H37FN4O6S	636.736	InChI=1S/C33H37FN4O6S/c1-21-17-38(22(2)20-39)33(41)28-16-25(35-32(40)15-23-18-36(3)29-8-6-5-7-27(23)29)11-14-30(28)44-31(21)19-37(4)45(42,43)26-12-9-24(34)10-13-26/h5-14,16,18,21-22,31,39H,15,17,19-20H2,1-4H3,(H,35,40)/t21-,22-,31+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)F)[C@H](C)CO	FJHHLBXTRXTTFF-ZGPNTQEDSA-N		chebi:35358		lincs	LSM-6536;	;formula	C33H37FN4O6S
chebi:125555				1-(4-methyl-1-piperazinyl)-2-[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]ethanone		YAMSXCOVJUUMCT-FCHUYYIVSA-N	C23H29N3O2	CN1CCN(CC1)C(=O)CN[C@@H]2C[C@H]2C3=CC=C(C=C3)OCC4=CC=CC=C4	InChI=1S/C23H29N3O2/c1-25-11-13-26(14-12-25)23(27)16-24-22-15-21(22)19-7-9-20(10-8-19)28-17-18-5-3-2-4-6-18/h2-10,21-22,24H,11-17H2,1H3/t21-,22+/m0/s1	379.496		chebi:22475		lincs	LSM-37079;	;formula	C23H29N3O2
chebi:107264				N-(2-oxolanylmethyl)-2-[7-oxo-3-(phenylmethyl)-6-triazolo[4,5-d]pyrimidinyl]acetamide		C18H20N6O3	368.390	C1CC(OC1)CNC(=O)CN2C=NC3=C(C2=O)N=NN3CC4=CC=CC=C4	PJEVFPIJDMZCKQ-UHFFFAOYSA-N	InChI=1S/C18H20N6O3/c25-15(19-9-14-7-4-8-27-14)11-23-12-20-17-16(18(23)26)21-22-24(17)10-13-5-2-1-3-6-13/h1-3,5-6,12,14H,4,7-11H2,(H,19,25)				lincs	LSM-18618;	;formula	C18H20N6O3
chebi:74467				lysophosphatidylinositol 20:1(1-)		lysophosphatidylinositol(20:1)	LPI(20:1)	LPI 20:1	625.3352616	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](CO[*])O[*])[C@H](O)[C@@H]1O	Lyso-PI(20:1)	C29H54O12P		chebi:68498		formula	C29H54O12P
chebi:132423				4'-oxolividamine		DUGNFLRRNRIJOU-KMMARAAXSA-N	C12H23N3O6	305.159	InChI=1S/C12H23N3O6/c13-4-1-5(14)11(10(19)9(4)18)21-12-6(15)2-7(17)8(3-16)20-12/h4-6,8-12,16,18-19H,1-3,13-15H2/t4-,5+,6-,8-,9+,10-,11-,12-/m1/s1	O[C@H]1[C@@H](C[C@@H]([C@H]([C@@H]1O)O[C@H]2O[C@@H](C(C[C@H]2N)=O)CO)N)N				pmid	26879038;	;formula	C12H23N3O6
chebi:9114				Septentrionine		PXDSODACKDGKHO-MOEGOFPBSA-N	InChI=1S/C38H54N2O11/c1-8-40-19-35(20-51-33(43)21-11-9-10-12-24(21)39-27(41)13-14-28(42)47-4)16-15-26(46-3)37-23-17-22-25(45-2)18-36(50-7,29(23)30(22)48-5)38(44,34(37)40)32(49-6)31(35)37/h9-12,22-23,25-26,29-32,34,44H,8,13-20H2,1-7H3,(H,39,41)/t22-,23-,25+,26+,29-,30+,31-,32+,34?,35+,36-,37+,38-/m1/s1	714.844	Septentrionine	C38H54N2O11	CCN1C[C@]2(COC(=O)c3ccccc3NC(=O)CCC(=O)OC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@](C[C@@H]6OC)(OC)[C@@](O)([C@@H](OC)[C@H]23)C14				cas	70553-63-8;	;kegg	C08706;	;knapsack	C00001662;	;formula	C38H54N2O11
chebi:70383				coetsin B		[H][C@@]12C[C@@H](O)[C@@]3([H])[C@@]4(CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@H]4C=O)COC(=O)[C@]3(C1)C(=O)C2=C	C24H30O9	BAQMGVVHZMKNPB-AULQEXAJSA-N	InChI=1S/C24H30O9/c1-12-15-7-16(28)19-23(11-32-21(30)24(19,8-15)20(12)29)6-5-18(33-14(3)27)22(4,17(23)9-25)10-31-13(2)26/h9,15-19,28H,1,5-8,10-11H2,2-4H3/t15-,16-,17-,18+,19+,22+,23+,24+/m1/s1	462.48960		chebi:18946		pmid	20949916;	;formula	C24H30O9
chebi:33901				fructuronates				chebi:24591		formula	
chebi:2942				azadirachtin A		C35H44O16	[H][C@@]12OC=C[C@]1(O)[C@@H]1C[C@H](O2)[C@]2(O[C@@]12C)[C@]1(C)[C@H](O)[C@@H]2OC[C@@]3([C@@H](C[C@H](OC(=O)C(\\C)=C\\C)[C@@]4(CO[C@](O)(C(=O)OC)[C@@]14[H])[C@@]23[H])OC(C)=O)C(=O)OC	Azadirachtin A	InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1	Azadirachtin	720.71426	FTNJWQUOZFUQQJ-NDAWSKJSSA-N	dimethyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate		chebi:51702	chebi:35681	chebi:32955	chebi:25248	chebi:47622	chebi:59780	chebi:26878		beilstein	4650697;	;kegg	C08748;	;formula	C35H44O16;	;lipid_maps_instance	LMPR0106100001;	;cas	11141-17-6;	;reaxys	4650697;	;knapsack	C00003698;	;pmid	11990361	24708208
chebi:131707				(4S,5R)-4,5,6-trihydroxy-2-iminohexanoic acid zwitterion		InChI=1S/C6H11NO5/c7-3(6(11)12)1-4(9)5(10)2-8/h4-5,7-10H,1-2H2,(H,11,12)/t4-,5+/m0/s1	LHJBIZHHMPOXFL-CRCLSJGQSA-N	177.155	C(=O)(C(=[NH2+])C[C@H](O)[C@H](O)CO)[O-]	(4S,5R)-4,5,6-trihydroxy-2-iminohexanoate	C6H11NO5				formula	C6H11NO5
chebi:92015				LSM-1988		CN(C)CC1=CC=C(C=C1)C2=NC3=CC=CC4=C3N2CCNC4=O	SEKJSSBJKFLZIT-UHFFFAOYSA-N	C19H20N4O	InChI=1S/C19H20N4O/c1-22(2)12-13-6-8-14(9-7-13)18-21-16-5-3-4-15-17(16)23(18)11-10-20-19(15)24/h3-9H,10-12H2,1-2H3,(H,20,24)	320.389				lincs	LSM-1988;	;formula	C19H20N4O
chebi:61142				N,N-dihydroxy-L-valinate		CC(C)[C@H](N(O)O)C([O-])=O	N,N-dihydroxy-L-valine	N,N-dihydroxy-L-valinate	148.13720	(2S)-2-(dihydroxyamino)-3-methylbutanoate	N,N-dihydroxy-L-valine(1-)	C5H10NO4	InChI=1S/C5H11NO4/c1-3(2)4(5(7)8)6(9)10/h3-4,9-10H,1-2H3,(H,7,8)/p-1/t4-/m0/s1	VWRMUTKBDQWLAX-BYPYZUCNSA-M	N,N-dihydroxy-L-valine anion		chebi:59699	chebi:35757		formula	C5H10NO4
chebi:31305				Bromperidol		Bromperidol	C21H23BrFNO2				cas	10457-90-6;	;kegg	D01101;	;formula	C21H23BrFNO2
chebi:131358				BAY 60-6583		C=1(C(=C(N=C(C1C#N)N)SCC(=O)N)C#N)C2=CC=C(C=C2)OCC3CC3	ZTYHZMAZUWOXNC-UHFFFAOYSA-N	2-({6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide	379.437	C19H17N5O2S	InChI=1S/C19H17N5O2S/c20-7-14-17(12-3-5-13(6-4-12)26-9-11-1-2-11)15(8-21)19(24-18(14)23)27-10-16(22)25/h3-6,11H,1-2,9-10H2,(H2,22,25)(H2,23,24)		chebi:35618	chebi:35683	chebi:29347	chebi:23438		cas	910487-58-0;	;wikipedia	BAY_60-6583;	;pmid	25728851	25704806	26447087	24633424	26161239;	;formula	C19H17N5O2S;	;reaxys	15017054
chebi:20803				8'-(3-hydroxy-3-methylglutaryloxy)abscisic acid		8'-O-(3-hydroxy-3-methylglutaryl)-8'-hydroxyabscisic acid		chebi:25384		
chebi:75625				stearyl oleate		CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\\C=C/CCCCCCCC	WE(18:0/18:1(9Z))	C36H70O2	534.93980	octadecanyl 9Z-octadecenoate	InChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-35H2,1-2H3/b20-18-	1-octadecyl oleate	octadecan-1-ol (9Z)-octadecenoate ester	1-O-octadecyl (9Z)-octadecenoate	octadecyl (9Z)-octadec-9-enoate	WRPMUZXHQKAAIC-ZZEZOPTASA-N		chebi:132449		reaxys	1717070;	;formula	C36H70O2;	;lipid_maps_instance	LMFA07010159
chebi:110312				2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		562.560	C27H25F3N2O6S	FUBUSFISZJCQOM-QSEJSZHHSA-N	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=C(C=CC(=C5)F)F	InChI=1S/C27H25F3N2O6S/c28-16-1-5-20(6-2-16)39(35,36)32-18-4-8-24-21(10-18)22-11-19(37-25(14-33)27(22)38-24)12-26(34)31-13-15-9-17(29)3-7-23(15)30/h1-10,19,22,25,27,32-33H,11-14H2,(H,31,34)/t19-,22+,25-,27-/m1/s1		chebi:35358		lincs	LSM-21761;	;formula	C27H25F3N2O6S
chebi:109603				2-furanyl-(4,4,8-trimethyl-1-sulfanylidene-5-dithiolo[3,4-c]quinolinyl)methanone		373.516	NEVVRUDKXFSGJC-UHFFFAOYSA-N	CC1=CC2=C(C=C1)N(C(C3=C2C(=S)SS3)(C)C)C(=O)C4=CC=CO4	InChI=1S/C18H15NO2S3/c1-10-6-7-12-11(9-10)14-15(23-24-17(14)22)18(2,3)19(12)16(20)13-5-4-8-21-13/h4-9H,1-3H3	C18H15NO2S3				lincs	LSM-21031;	;formula	C18H15NO2S3
chebi:133341				choline chloride		Hepacholine	Trimethyl(2-hydroxyethyl)ammonium chloride	choline chloride	InChI=1S/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1	Cloruro de colina	Cholini chloridum	Cholinium chloride	(2-Hydroxyethyl)trimethylammonium chloride	(beta-Hydroxyethyl)trimethylammonium chloride	[Cl-].[N+](CCO)(C)(C)C	Paresan	C5H14ClNO	Chlorure de choline	Bilineurin chloride	139.624	Luridin chloride	Choline hydrochloride	Choline chlorhydrate	Chloride de choline	SGMZJAMFUVOLNK-UHFFFAOYSA-M	2-Hydroxy-N,N,N,-trimethylethanaminium chloride	Biocolina	Biocoline	Lipotril	2-hydroxy-N,N,N-trimethylethanaminium chloride				wikipedia	Choline_chloride;	;beilstein	3563126;	;formula	C5H14ClNO;	;cas	67-48-1;	;pmid	6196640	8047569	17596274	24905385	25037344	12962717	20396712;	;reaxys	3563126
chebi:128128				[(2R,3S)-3-phenyl-1,6-bis(pyridin-4-ylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol		InChI=1S/C24H26N4O/c29-16-22-23(21-4-2-1-3-5-21)24(28(22)15-20-8-12-26-13-9-20)17-27(18-24)14-19-6-10-25-11-7-19/h1-13,22-23,29H,14-18H2/t22-,23-/m0/s1	C24H26N4O	C1C2(CN1CC3=CC=NC=C3)[C@H]([C@@H](N2CC4=CC=NC=C4)CO)C5=CC=CC=C5	LPISZNCRBUPYKQ-GOTSBHOMSA-N	386.490				lincs	LSM-39683;	;formula	C24H26N4O
chebi:66010				9-hydroxy hedychenone		[H][C@@]12C(=O)C=C(C)[C@](O)(\\C=C\\c3ccoc3)[C@@]1(C)CCCC2(C)C	InChI=1S/C20H26O3/c1-14-12-16(21)17-18(2,3)8-5-9-19(17,4)20(14,22)10-6-15-7-11-23-13-15/h6-7,10-13,17,22H,5,8-9H2,1-4H3/b10-6+/t17-,19-,20+/m0/s1	9-hydroxy-15,16-epoxy-7,11,13(16)14-labdatetraen-6-one	USWFVTHYLJICBA-DYBKDBSWSA-N	314.41860	C20H26O3	(4R,4aS,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-4-hydroxy-3,4a,8,8-tetramethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1(4H)-one		chebi:51689	chebi:26878		reaxys	19010942;	;formula	C20H26O3;	;pmid	19027298
chebi:90546				medium-chain fatty acyl-CoA(4-)		a medium-chain fatty acyl-CoA	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)*)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	C22H31N7O17P3SR	790.507				metacyc	Medium-Chain-Acyl-CoAs;	;formula	C22H31N7O17P3SR
chebi:117365				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	InChI=1S/C17H24N2O6S/c1-19(2)16(21)8-11-7-13-12-6-10(18-26(3,22)23)4-5-14(12)25-17(13)15(9-20)24-11/h4-6,11,13,15,17-18,20H,7-9H2,1-3H3/t11-,13-,15+,17+/m0/s1	ILXKPNUBZXTBRO-QDFMMOOJSA-N	384.449	C17H24N2O6S		chebi:35358		lincs	LSM-28814;	;formula	C17H24N2O6S
chebi:62041				P(1),P(5)-bis(5'-adenosyl) pentaphosphate(5-)		adenosine(5')pentaphosphonato(5')adenosine(5-)	911.32720	OIMACDRJUANHTJ-XPWFQUROSA-I	C20H24N10O22P5	P(1),P(5)-bis(5'-adenosyl) pentaphosphate	InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/p-5/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O				pmid	2838631;	;reaxys	5230559;	;formula	C20H24N10O22P5;	;metacyc	CPD0-1137
chebi:77517				3-methyl-2-butanol		Isopropylmethylcarbinol	Methylisopropylcarbinol	DL-3-Methyl-2-butanol	CC(C)C(C)O	2-Methyl-3-butanol	(CH3)2CHCH(OH)CH3	1,2-Dimethyl-1-propanol	1,2-Dimethylpropanol	88.14820	sec-Isoamyl alcohol	InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3	C5H12O	(+/-)-3-Methyl-2-butanol	3-methylbutan-2-ol	MXLMTQWGSQIYOW-UHFFFAOYSA-N		chebi:35681		wikipedia	3-Methyl-2-butanol;	;hmdb	HMDB33777;	;formula	C5H12O;	;cas	598-75-4;	;pmid	16833644	22752178;	;reaxys	1718800
chebi:116031				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		391.505	C21H33N3O4	InChI=1S/C21H33N3O4/c1-6-7-20(25)23-16-8-9-18-17(10-16)21(26)24(4)12-19(27-5)14(2)11-22-15(3)13-28-18/h8-10,14-15,19,22H,6-7,11-13H2,1-5H3,(H,23,25)/t14-,15-,19+/m1/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@H]([C@H](CN(C2=O)C)OC)C)C	NNLGSVIPEFKMPH-CLCXKQKWSA-N		chebi:24995		lincs	LSM-27487;	;formula	C21H33N3O4
chebi:37832				diphenylphosphinic acid		BEQVQKJCLJBTKZ-UHFFFAOYSA-N	C12H11O2P	diphenylphosphinic acid	218.18830	Hydroxydiphenylphosphine oxide	OP(=O)(c1ccccc1)c1ccccc1	InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14)				cas	1707-03-5;	;beilstein	2804567;	;formula	C12H11O2P
chebi:109962				N-[[(4S,5S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C29H37N3O6S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@@H](C)CO	InChI=1S/C29H37N3O6S/c1-21-18-32(22(2)20-33)39(36,37)27-7-6-23(8-13-29(35)11-4-5-12-29)16-25(27)38-26(21)19-31(3)28(34)17-24-9-14-30-15-10-24/h6-7,9-10,14-16,21-22,26,33,35H,4-5,11-12,17-20H2,1-3H3/t21-,22-,26+/m0/s1	QKGFYTRNDUTRSH-AOJNWGRGSA-N	555.688		chebi:35618		lincs	LSM-21389;	;formula	C29H37N3O6S
chebi:94941				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-thiophenesulfonamide		612.591	InChI=1S/C27H31Cl2N3O5S2/c1-17-13-32(18(2)16-33)27(34)20-6-4-7-23(30-39(35,36)25-8-5-11-38-25)26(20)37-24(17)15-31(3)14-19-9-10-21(28)22(29)12-19/h4-12,17-18,24,30,33H,13-16H2,1-3H3/t17-,18+,24+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=CS3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	IMPBBHMDJCWLCX-YTZAWJCFSA-N	C27H31Cl2N3O5S2		chebi:35358		lincs	LSM-6160;	;formula	C27H31Cl2N3O5S2
chebi:116798				4-(2-fluorophenyl)-5-(2-furanylmethyl)-3-(6-oxo-1-cyclohexa-2,4-dienylidene)-2,4-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one		FMKKYBVGLJGBDK-UHFFFAOYSA-N	C1=CC=C(C(=C1)C2C3=C(C(=O)N2CC4=CC=CO4)NNC3=C5C=CC=CC5=O)F	C22H16FN3O3	InChI=1S/C22H16FN3O3/c23-16-9-3-1-7-14(16)21-18-19(15-8-2-4-10-17(15)27)24-25-20(18)22(28)26(21)12-13-6-5-11-29-13/h1-11,21,24-25H,12H2	389.380		chebi:23763		lincs	LSM-28250;	;formula	C22H16FN3O3
chebi:4696				donepezil hydrochloride		Donepezil HCl	Donepezil hydrochloride	InChI=1S/C24H29NO3.ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H	XWAIAVWHZJNZQQ-UHFFFAOYSA-N	1-Benzyl-4-((5,6-dimethoxy-1-indanon)-2-yl)methylpiperidine hcl	(+-)-2-((1-Benzyl-4-piperidyl)methyl)-5,6-dimethoxy-1-indanone hydrochloride	C24H30ClNO3	1-benzyl-4-[(5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl]piperidinium chloride	415.95300	C24H29NO3.HCl	[H+].[Cl-].COc1cc2CC(CC3CCN(CC3)Cc3ccccc3)C(=O)c2cc1OC		chebi:3992		cas	120011-70-3;	;beilstein	7062905;	;kegg	D00670;	;formula	C24H29NO3.HCl	C24H30ClNO3;	;drugbank	DB00843
chebi:78268				1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-stearoyl-2-arachidonoyl-GPE	1-stearoyl-2-arachidonoyl-GPE (18:0/20:4)	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphoethanolamine	GPE(18:0/20:4)	2-azaniumylethyl (2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propyl phosphate	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	ANRKEHNWXKCXDB-BHFWLYLHSA-N	C43H78NO8P	PE(18:0/20:4)	InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,41H,3-10,12,14-16,18,20-21,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,24-22-,30-28-/t41-/m1/s1	768.05510	PE(18:0/20:4(5Z,8Z,11Z,14Z))	GPE(18:0/20:4(5Z,8Z,11Z,14Z))		chebi:71737		pmid	23071296;	;formula	C43H78NO8P
chebi:63729				7-methylguanosine 5'-diphosphate		C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	7-methylguanosine diphosphate	5'-O-{hydroxy[(hydroxyphosphinato)oxy]phosphoryl}-7-methylguanosine	457.22710	C11H17N5O11P2	7-methylguanosine 5'-(dihydrogen diphosphate)	InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/t4-,6-,7-,10-/m1/s1	7-methyl-GDP	SBASPRRECYVBRF-KQYNXXCUSA-N	7-methylguanosine 5'-diphosphate betaine		chebi:37121		reaxys	4170881;	;formula	C11H17N5O11P2
chebi:70268				cabralealactone		NOLGXQBEFHYZHI-QPBHWVAKSA-N	414.62060	(5alpha)-4,4,8,14-tetramethyl-20,24-epoxy-18-norcholane-3,24-dione	(20S)-23,24-epoxy-25,26,27-trinordammarane-3,24-dione	C[C@]1(CCC(=O)O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C	C27H42O3	InChI=1S/C27H42O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h17-20H,7-16H2,1-6H3/t17-,18+,19+,20-,24+,25-,26-,27+/m1/s1		chebi:37581	chebi:36130		reaxys	95091;	;formula	C27H42O3;	;pmid	21087017
chebi:21362				L-methioninamide		148.22700	L-methionine amide	C5H12N2OS	InChI=1S/C5H12N2OS/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/t4-/m0/s1	GSYTVXOARWSQSV-BYPYZUCNSA-N	CSCC[C@H](N)C(N)=O	L-methioninamide		chebi:22475		cas	4510-08-1;	;patent	CH688677;	;pmid	23712791;	;formula	C5H12N2OS;	;reaxys	1722287
chebi:64555				trans-p-coumaryl alcohol		4-[(1E)-3-hydroxyprop-1-en-1-yl]phenol	C9H10O2	4-Hydroxycinnamyl alcohol	PTNLHDGQWUGONS-OWOJBTEDSA-N	150.17450	(E)-4-coumaryl alcohol	InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+	p-Coumaryl alcohol	OC\\C=C\\c1ccc(O)cc1		chebi:28386		wikipedia	Paracoumaryl_alcohol;	;kegg	C02646;	;formula	C9H10O2;	;cas	3690-05-9;	;reaxys	2961090;	;knapsack	C00000613
chebi:2451				Acutilol A		304.468	InChI=1S/C20H32O2/c1-12-6-10-16(13(2)8-11-17-20(4,5)22-17)19(21)18-14(3)7-9-15(12)18/h7,13,16-19,21H,6,8-11H2,1-5H3/t13-,16+,17?,18-,19-/m1/s1	Acutilol A	C[C@H](CCC1OC1(C)C)[C@@H]1CCC(C)=C2CC=C(C)[C@H]2[C@@H]1O	C20H32O2	YBQDGKYVLDZIDN-SGKAGNBOSA-N				cas	182284-97-5;	;kegg	C09057;	;knapsack	C00003399;	;formula	C20H32O2
chebi:103995				1-[(2-methylphenyl)hydrazinylidene]-1-(4-morpholinyl)-2-propanone		C14H19N3O2	InChI=1S/C14H19N3O2/c1-11-5-3-4-6-13(11)15-16-14(12(2)18)17-7-9-19-10-8-17/h3-6,15H,7-10H2,1-2H3	261.320	LYJVIKGETNIJGO-UHFFFAOYSA-N	CC1=CC=CC=C1NN=C(C(=O)C)N2CCOCC2				lincs	LSM-15349;	;formula	C14H19N3O2
chebi:39199				thiosultap		thiosulfuric acid (H2S2O3), S,S'-(2-(dimethylamino)-1,3-propanediyl) ester	CN(C)C(CSS(O)(=O)=O)CSS(O)(=O)=O	C5H13NO6S4	PYNKFIVDSJSNGL-UHFFFAOYSA-N	InChI=1S/C5H13NO6S4/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)	311.42386	S,S'-(2-(dimethylamino)-1,3-propanediyl)thiosulfuric acid ester	S,S'-[2-(dimethylamino)propane-1,3-diyl] bis[hydrogen(thiosulfate)]				beilstein	1986805;	;patent	WO2011102354;	;reaxys	1986805;	;formula	C5H13NO6S4;	;cas	98968-92-4
chebi:34981				Stovaine		CCC(C)(CN(C)C)OC(=O)c1ccccc1	235.323	Stovaine	C14H21NO2	InChI=1S/C14H21NO2/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3	FDMBBCOBEAVDAO-UHFFFAOYSA-N		chebi:36054		cas	644-26-8;	;lincs	LSM-1292;	;kegg	C14169	D07454;	;formula	C14H21NO2
chebi:78628				2-hydroxyglutaryl-CoA(5-)		2-hydroxyglutaryl-CoA	C26H37N7O20P3S	ITRSBJZNLOYNNR-RMNRSTNRSA-I	892.59600	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)CCC([O-])=O	InChI=1S/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13?,14-,18-,19-,20+,24-/m1/s1				formula	C26H37N7O20P3S
chebi:118949				2-[(2R,3S,6S)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide		CC1=C(C(=NO1)C)NC(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	InChI=1S/C26H28N4O5/c1-16-25(17(2)35-30-16)29-26(33)28-22-13-12-21(34-23(22)15-31)14-24(32)27-20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-13,21-23,31H,14-15H2,1-2H3,(H,27,32)(H2,28,29,33)/t21-,22+,23+/m1/s1	PFEWRFQNGBURGF-VJBWXMMDSA-N	476.525	C26H28N4O5				lincs	LSM-30398;	;formula	C26H28N4O5
chebi:97216				LSM-8595		CC(=O)N1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C=CC4=CC=CC=C4)[C@@H]([C@H]1C(=O)NC5=NC=CS5)CO	C25H24N4O4S	476.549	JROUXBMWQRIOQN-MPJJRAAHSA-N	InChI=1S/C25H24N4O4S/c1-15(31)29-21-18(19(14-30)22(29)23(32)27-25-26-11-12-34-25)13-28-20(21)10-9-17(24(28)33)8-7-16-5-3-2-4-6-16/h2-12,18-19,21-22,30H,13-14H2,1H3,(H,26,27,32)/t18-,19-,21+,22-/m0/s1		chebi:22475		lincs	LSM-8595;	;formula	C25H24N4O4S
chebi:74231				phosphatidylinositol 32:0(1-)		PI 32:0	phosphatidylinositol(32:0)	PI(32:0)	C41H78O13P	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O		chebi:57880		formula	C41H78O13P
chebi:112369				3,4-dimethoxy-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide		NGGPXBKSMWABFK-UHFFFAOYSA-N	CN1C2=CC=CC=C2SC1=NC(=O)C3=CC(=C(C=C3)OC)OC	C17H16N2O3S	328.387	InChI=1S/C17H16N2O3S/c1-19-12-6-4-5-7-15(12)23-17(19)18-16(20)11-8-9-13(21-2)14(10-11)22-3/h4-10H,1-3H3		chebi:51681		lincs	LSM-23781;	;formula	C17H16N2O3S
chebi:65363				8-acetoxy-4,10-dihydroxy-2,11(13)-guaiadiene-12,6-olide		RWFXDGCFFQYKOB-CYYZGTNASA-N	(3aR,4S,6R,6aR,9R,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,6,6a,9,9a,9b-decahydroazuleno[4,5-b]furan-4-yl acetate	C17H22O6	InChI=1S/C17H22O6/c1-8-12-11(22-9(2)18)7-17(4,21)10-5-6-16(3,20)13(10)14(12)23-15(8)19/h5-6,10-14,20-21H,1,7H2,2-4H3/t10-,11+,12-,13+,14+,16-,17-/m1/s1	322.35300	[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](C[C@@](C)(O)[C@]1([H])C=C[C@@](C)(O)[C@]21[H])OC(C)=O		chebi:47622	chebi:26878	chebi:37581	chebi:37667		pmid	18983901;	;formula	C17H22O6;	;reaxys	18892294
chebi:27933		chebi:10427	chebi:22844		beta-lactam antibiotic		beta-lactam antibiotics	beta-Lactam antibiotics		chebi:35627		wikipedia	Beta-lactam_antibiotic;	;kegg	C03438;	;pmid	19254642	22594007;	;formula	
chebi:108294				5-[(4-methoxy-2-methylanilino)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione		UBURUZUUNQZPJQ-UHFFFAOYSA-N	315.324	InChI=1S/C16H17N3O4/c1-4-7-19-15(21)12(14(20)18-16(19)22)9-17-13-6-5-11(23-3)8-10(13)2/h4-6,8-9,17H,1,7H2,2-3H3,(H,18,20,22)	C16H17N3O4	CC1=C(C=CC(=C1)OC)NC=C2C(=O)NC(=O)N(C2=O)CC=C				lincs	LSM-19671;	;formula	C16H17N3O4
chebi:98792				2-[(3R,6aS,8R,10aS)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide		InChI=1S/C26H33ClN2O4/c27-21-8-6-20(7-9-21)15-29-16-22(30)17-32-18-25-24(29)11-10-23(33-25)14-26(31)28-13-12-19-4-2-1-3-5-19/h1-9,22-25,30H,10-18H2,(H,28,31)/t22-,23-,24+,25-/m1/s1	473.005	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC=C(C=C3)Cl)O)O[C@H]1CC(=O)NCCC4=CC=CC=C4	C26H33ClN2O4	CXJRMLHIKXWLHJ-ZKGSSEMHSA-N				lincs	LSM-10171;	;formula	C26H33ClN2O4
chebi:101390				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		532.608	CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)NCC4=CC5=C(C=C4)OCO5)O	C26H32N2O8S	HNAQDDNENYJUKU-JBAWTIAASA-N	InChI=1S/C26H32N2O8S/c1-17-2-6-21(7-3-17)37(31,32)28-13-19(29)14-33-15-25-22(28)8-5-20(36-25)11-26(30)27-12-18-4-9-23-24(10-18)35-16-34-23/h2-4,6-7,9-10,19-20,22,25,29H,5,8,11-16H2,1H3,(H,27,30)/t19-,20-,22+,25-/m0/s1		chebi:35358		lincs	LSM-12753;	;formula	C26H32N2O8S
chebi:116274				2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]thio]acetonitrile		C17H14N4OS	C1=CC=C(C=C1)N2C(=NN=C2SCC#N)COC3=CC=CC=C3	322.386	DPCLCSVUTDYVOW-UHFFFAOYSA-N	InChI=1S/C17H14N4OS/c18-11-12-23-17-20-19-16(13-22-15-9-5-2-6-10-15)21(17)14-7-3-1-4-8-14/h1-10H,12-13H2				lincs	LSM-27729;	;formula	C17H14N4OS
chebi:120338				4-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]benzamide		425.457	JEWVOUSHTDFCPR-HFSMHLIXSA-N	C22H24FN5O3	C1C[C@@H]([C@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=N3)CO)NC(=O)C4=CC=C(C=C4)F	InChI=1S/C22H24FN5O3/c23-16-6-4-15(5-7-16)22(30)25-19-9-8-17(31-21(19)14-29)10-12-28-13-20(26-27-28)18-3-1-2-11-24-18/h1-7,11,13,17,19,21,29H,8-10,12,14H2,(H,25,30)/t17-,19-,21+/m0/s1				lincs	LSM-31781;	;formula	C22H24FN5O3
chebi:79702				21-Acetyloxy-17-hydroxypregna-1,4-diene-3,20-dione		InChI=1S/C23H30O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h6,9,12,17-19,27H,4-5,7-8,10-11,13H2,1-3H3/t17-,18+,19+,21+,22+,23+/m1/s1	WVRZJAMAOJQSRN-JZTHCNPZSA-N	C23H30O5	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	11-Deoxyprednisone acetate	386.48130				kegg	C15185;	;formula	C23H30O5
chebi:118029				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-2-methoxybenzenesulfonamide		441.544	C20H31N3O6S	InChI=1S/C20H31N3O6S/c1-22-9-11-23(12-10-22)20(25)13-15-7-8-16(18(14-24)29-15)21-30(26,27)19-6-4-3-5-17(19)28-2/h3-6,15-16,18,21,24H,7-14H2,1-2H3/t15-,16+,18-/m1/s1	BMWSYQFQMBOYKL-SOLBZPMBSA-N	CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3OC				lincs	LSM-29478;	;formula	C20H31N3O6S
chebi:93392				(1,2-dimethyl-3-imidazo[1,2-a]pyridin-4-iumyl)-diphenyl-sulfanylidenephosphorane		C21H20N2PS	CC1=C([N+]2=CC=CC=C2N1C)P(=S)(C3=CC=CC=C3)C4=CC=CC=C4	363.438	DHDHZKHTNUDMEA-UHFFFAOYSA-N	InChI=1S/C21H20N2PS/c1-17-21(23-16-10-9-15-20(23)22(17)2)24(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16H,1-2H3/q+1				lincs	LSM-3776;	;formula	C21H20N2PS
chebi:86062				abietatriene		abieta-8,11,13-triene	CC(C)c1ccc2c(CC[C@H]3C(C)(C)CCC[C@]23C)c1	QUUCYKKMFLJLFS-AZUAARDMSA-N	C20H30	Dehydroabietane	270.45220	InChI=1S/C20H30/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20+/m0/s1	abietatriene				reaxys	2050878;	;knapsack	C00035987;	;metacyc	CPD-8721;	;formula	C20H30;	;pmid	24823881	23607420	24555296	26020634	24108414
chebi:39107				pyrethrolone		4-hydroxy-3-methyl-2-(penta-2,4-dien-1-yl)cyclopent-2-en-1-one	pyrethrolone	[H]C(CC1=C(C)C(O)CC1=O)=C([H])C=C	InChI=1S/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3	C11H14O2	4-hydroxy-3-methyl-2-penta-2,4-dien-1-ylcyclopent-2-en-1-one	178.22766	IVGYSSJKFLEVIX-UHFFFAOYSA-N		chebi:52397	chebi:36132		cas	487-67-2;	;beilstein	2208017;	;formula	C11H14O2
chebi:15417		chebi:29610	chebi:10787	chebi:12815	chebi:23921		ent-kaur-16-en-19-oic acid		ent-Kaurenoic acid	InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1	ent-kaur-16-en-19-oic acid	302.45100	(5beta,8alpha,9beta,10alpha,13alpha)-kaur-16-en-18-oic acid	Kauren-19-oic acid	Kaurenoic acid	Kaur-16-en-18-oic acid	C20H30O2	NIKHGUQULKYIGE-OTCXFQBHSA-N	[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(O)=O)C(=C)C4	(-)-Kaur-16-en-19-oic acid	Kaurenic acid	ent-Kaur-16(17)-en-19-oic acid				cas	6730-83-2;	;kegg	C11874;	;formula	C20H30O2;	;lipid_maps_instance	LMPR0104130004;	;beilstein	10784819;	;reaxys	10784819;	;metacyc	CPD1F-132;	;knapsack	C00000881;	;pmid	21884778	20552528	20496227	23314342	21823454	20013639	22832886
chebi:90836				cangrelor tetrasodium		tetrasodium 5'-O-[({[dichloro(phosphonato)methyl]phosphinato}oxy)phosphinato]-N-[2-(methylsulfanyl)ethyl]-2-[(3,3,3-trifluoropropyl)sulfanyl]adenosine	C17H21Cl2F3N5O12P3S2.4Na	C17H21Cl2F3N5Na4O12P3S2	C1(=NC(=C2C(=N1)N(C=N2)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)COP(OP(C(P([O-])(=O)[O-])(Cl)Cl)(=O)[O-])(=O)[O-])NCCSC)SCCC(F)(F)F.[Na+].[Na+].[Na+].[Na+]	COWWROCHWNGJHQ-OPKBHZIBSA-J	InChI=1S/C17H25Cl2F3N5O12P3S2.4Na/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32;;;;/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32);;;;/q;4*+1/p-4/t8-,10-,11-,14-;;;;/m1..../s1	KENGREAL	864.289				wikipedia	Cangrelor;	;pmcid	PMC4517529;	;kegg	D03361;	;formula	C17H21Cl2F3N5O12P3S2.4Na	C17H21Cl2F3N5Na4O12P3S2;	;cas	163706-36-3;	;pmid	26488424	26201463	16845450;	;reaxys	25804270
chebi:123986				1-cyclohexyl-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C29H41N5O4	YVEASBWYPHDRCF-IZVMNLJQSA-N	InChI=1S/C29H41N5O4/c1-20-16-34(21(2)19-35)28(36)25-15-24(32-29(37)31-23-7-5-4-6-8-23)9-10-26(25)38-27(20)18-33(3)17-22-11-13-30-14-12-22/h9-15,20-21,23,27,35H,4-8,16-19H2,1-3H3,(H2,31,32,37)/t20-,21-,27-/m0/s1	523.668	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO		chebi:35618		lincs	LSM-35428;	;formula	C29H41N5O4
chebi:119007				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyl-1-triazolyl)ethyl]-3-oxanyl]cyclohexanecarboxamide		InChI=1S/C20H34N4O3/c1-2-6-16-13-24(23-22-16)12-11-17-9-10-18(19(14-25)27-17)21-20(26)15-7-4-3-5-8-15/h13,15,17-19,25H,2-12,14H2,1H3,(H,21,26)/t17-,18+,19+/m1/s1	GHLUFTIHFDMMKJ-QYZOEREBSA-N	C20H34N4O3	CCCC1=CN(N=N1)CC[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3CCCCC3	378.510				lincs	LSM-30456;	;formula	C20H34N4O3
chebi:119086				2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[(3-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-(4-phenylphenyl)acetamide		489.564	COC1=CC=CC(=C1)NC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	C28H31N3O5	InChI=1S/C28H31N3O5/c1-35-23-9-5-8-22(16-23)30-28(34)31-25-15-14-24(36-26(25)18-32)17-27(33)29-21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-13,16,24-26,32H,14-15,17-18H2,1H3,(H,29,33)(H2,30,31,34)/t24-,25+,26-/m0/s1	LTCMWRCKDZHFDM-NXCFDTQHSA-N				lincs	LSM-30535;	;formula	C28H31N3O5
chebi:27950		chebi:8054		(9R,10S)-9,10-epoxy-9,10-dihydrophenanthrene		194.22860	(1aR,9bS)-1a,9b-dihydrophenanthro[9,10-b]oxirene	C14H10O	InChI=1S/C14H10O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-14H/t13-,14+	O1[C@H]2[C@@H]1c1ccccc1-c1ccccc21	Phenanthrene-9,10-oxide	PXPGRGGVENWVBD-OKILXGFUSA-N		chebi:25957		beilstein	1425993;	;cas	585-08-0;	;kegg	C11429;	;formula	C14H10O
chebi:74742				3-methyl-pyrazole-4-carboxylic acid		Cc1n[nH]cc1C(O)=O	126.11330	HLYYXPDTFLUERX-UHFFFAOYSA-N	InChI=1S/C5H6N2O2/c1-3-4(5(8)9)2-6-7-3/h2H,1H3,(H,6,7)(H,8,9)	C5H6N2O2	3-methyl-1H-pyrazole-4-carboxylic acid		chebi:25384		reaxys	2909;	;formula	C5H6N2O2
chebi:105022				N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide		InChI=1S/C19H14F3N5OS/c20-19(21,22)15-11-13(14-7-4-10-29-14)24-18-25-16(26-27(15)18)17(28)23-9-8-12-5-2-1-3-6-12/h1-7,10-11H,8-9H2,(H,23,28)	ITAXYYNQZUTCNK-UHFFFAOYSA-N	C1=CC=C(C=C1)CCNC(=O)C2=NN3C(=CC(=NC3=N2)C4=CC=CS4)C(F)(F)F	417.409	C19H14F3N5OS				lincs	LSM-16385;	;formula	C19H14F3N5OS
chebi:5102				fludrocortisone acetate		Florinef	fluorocortisone acetate	fluohydrocortisone acetate	InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1	9alpha-fluorohydrocortisone acetate	422.48700	9alpha-fluorohydrocortisone 21-acetate	9-fluoro-11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl acetate	SYWHXTATXSMDSB-GSLJADNHSA-N	F-Cortef acetate	C23H31FO6	Florinef acetate	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C	Scherofluron	Cortef-F	Alflorone acetate	Alflorone	fludrocortisone 21-acetate	F-Cortef	U 4845	Cortineff	(11beta)-9-fluoro-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl acetate		chebi:47909	chebi:36885	chebi:47622		kegg	C08186	D00986;	;formula	C23H31FO6;	;cas	514-36-3;	;patent	US2957013;	;pmid	13271122	438959	13361498	8164382	24316163	3197346	18193551	8248344;	;reaxys	3019450
chebi:39101				trans-chrysanthemic acid		trans-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid	trans-Chrysanthemumsaeure	rel-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid	trans-(1)-2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid	(1R,3R)-rel-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid	C10H16O2	chrysanthemic acid dl-trans-form		chebi:3680		beilstein	3196385;	;cas	705-16-8;	;formula	C10H16O2
chebi:95014				3,5-dichloro-2-hydroxy-N-(2-methoxy-5-phenylphenyl)benzenesulfonamide		SIIPNDKXZOTLEA-UHFFFAOYSA-N	InChI=1S/C19H15Cl2NO4S/c1-26-17-8-7-13(12-5-3-2-4-6-12)9-16(17)22-27(24,25)18-11-14(20)10-15(21)19(18)23/h2-11,22-23H,1H3	COC1=C(C=C(C=C1)C2=CC=CC=C2)NS(=O)(=O)C3=CC(=CC(=C3O)Cl)Cl	C19H15Cl2NO4S	424.299				lincs	LSM-6245;	;formula	C19H15Cl2NO4S
chebi:113447				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		459.583	QHTRHHVBBSPOHC-DNVFCKCGSA-N	InChI=1S/C24H37N5O4/c1-18-13-28(19(2)16-30)24(31)10-7-11-29-21(12-25-26-29)17-33-23(18)15-27(3)14-20-8-5-6-9-22(20)32-4/h5-6,8-9,12,18-19,23,30H,7,10-11,13-17H2,1-4H3/t18-,19-,23-/m1/s1	C24H37N5O4	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3OC)[C@H](C)CO		chebi:24995		lincs	LSM-24857;	;formula	C24H37N5O4
chebi:100278				N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide		COTLGVLRTBZUTQ-YHHKDRGWSA-N	C34H34N4O6	InChI=1S/C34H34N4O6/c1-21-16-28(37-44-21)33(40)36-25-12-15-30-27(17-25)34(41)38(2)29-14-13-26(43-31(29)20-42-30)18-32(39)35-19-22-8-10-24(11-9-22)23-6-4-3-5-7-23/h3-12,15-17,26,29,31H,13-14,18-20H2,1-2H3,(H,35,39)(H,36,40)/t26-,29+,31-/m1/s1	594.658	CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@@H](O4)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6)N(C3=O)C				lincs	LSM-11653;	;formula	C34H34N4O6
chebi:63334				rolitetracycline		(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(pyrrolidin-1-ylmethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide	rolitetracycline	Reverin	rolitetracyclinum	Synterin	[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCCC1)=C(O)[C@H]2N(C)C	N-(Pyrrolidinomethyl)tetracycline	C27H33N3O8	N-(1-Pyrrolidinylmethyl)-tetracycline	HMEYVGGHISAPJR-IAHYZSEUSA-N	rolitetraciclina	527.56620	Pyrrolidino-methyl-tetracycline	InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26+,27-/m0/s1				wikipedia	Rolitetracycline;	;kegg	D02282;	;formula	C27H33N3O8;	;drugbank	DB01301;	;cas	751-97-3;	;patent	US3104240;	;pmid	1650428;	;reaxys	73191
chebi:133743				N-methylproline zwitterion		C6H11NO2	InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1	129.157	(2S)-1-methylpyrrolidin-1-ium-2-carboxylate	[C@H]1(CCC[NH+]1C)C([O-])=O	CWLQUGTUXBXTLF-YFKPBYRVSA-N		chebi:59869		formula	C6H11NO2
chebi:61903				oxo-fatty acyl-CoA		oxo-FA-coenzyme A	oxo-fatty acyl-coenzyme A	oxo-FA-CoA		chebi:37554		
chebi:82626				15(R)-HPETE(1-)		(15R)-hydroperoxy-(5Z,8Z,11Z,13E)-eicosatetraenoate	335.45830	C20H31O4	(5Z,8Z,11Z,13E,15R)-15-hydroperoxyeicosa-5,8,11,13-tetraenoate	InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m1/s1	(5Z,8Z,11Z,13E,15R)-15-hydroperoxyicosa-5,8,11,13-tetraenoate	CCCCC[C@@H](OO)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O	BFWYTORDSFIVKP-UDQWCNDOSA-M		chebi:59720		pmid	9048568;	;formula	C20H31O4;	;metacyc	CPD-15850
chebi:118466				N-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-2-pyridin-4-ylacetamide		293.362	GLKCOTROISWSTI-HZSPNIEDSA-N	InChI=1S/C15H23N3O3/c16-6-3-12-1-2-13(14(10-19)21-12)18-15(20)9-11-4-7-17-8-5-11/h4-5,7-8,12-14,19H,1-3,6,9-10,16H2,(H,18,20)/t12-,13+,14-/m1/s1	C15H23N3O3	C1C[C@@H]([C@H](O[C@H]1CCN)CO)NC(=O)CC2=CC=NC=C2				lincs	LSM-29915;	;formula	C15H23N3O3
chebi:58013				aspulvinone H(1-)		aspulvinone H anion	CC(C)=CCc1cc(ccc1O)\\C=C1OC(=O)C(=C/1[O-])c1ccc(O)c(CC=C(C)C)c1	C27H27O5	LFDYHAWYVIBCDT-OYKKKHCWSA-M	431.50030	2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzylidene]-4-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-oxo-2,5-dihydrofuran-3-olate	InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/p-1/b24-14-				formula	C27H27O5
chebi:126382				1,3-benzodioxol-5-yl-[(8S,9R,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O	C27H30N2O5	462.539	UELXIDKHDZHDNE-WNVOBMFASA-N	InChI=1S/C27H30N2O5/c1-18(31)4-5-19-6-8-20(9-7-19)26-22-15-28(12-2-3-13-29(22)23(26)16-30)27(32)21-10-11-24-25(14-21)34-17-33-24/h6-11,14,18,22-23,26,30-31H,2-3,12-13,15-17H2,1H3/t18-,22-,23+,26-/m1/s1				lincs	LSM-37947;	;formula	C27H30N2O5
chebi:48363				but-2-ene		56.10632	[H]C(C)=C([H])C	2-butene	2-Buten	IAQRGUVFOMOMEM-UHFFFAOYSA-N	CH3CH=CHCH3	but-2-ene	butylene-2	beta-butylene	beta-butene	C4H8	pseudobutylene	butene-2	InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3		chebi:48361		cas	107-01-7;	;beilstein	1718755;	;gmelin	25196;	;formula	C4H8
chebi:132133				cytosylglucuronic acid		CHKIQPXDGYGCHW-YOWKYNACSA-N	O1[C@H](C(O)=O)[C@H]([C@H](O)[C@H]([C@@H]1N2C=CC(=NC2=O)N)O)O	cytosyl-beta-D-glucuronic acid	InChI=1S/C10H13N3O7/c11-3-1-2-13(10(19)12-3)8-6(16)4(14)5(15)7(20-8)9(17)18/h1-2,4-8,14-16H,(H,17,18)(H2,11,12,19)/t4-,5-,6+,7-,8+/m0/s1	287.227	Pentopyranic acid	4-amino-1-beta-D-glucopyranuronosylpyrimidin-2(1H)-one	1-(beta-D-glucuronosyl)cytosine	C10H13N3O7	1-(beta-D-Glucopyranosyluronic acid)cytosine		chebi:63436		cas	59862-05-4;	;metacyc	CPD-17160;	;reaxys	834916;	;formula	C10H13N3O7;	;pmid	7649864	23874663	956050	22753012	23377931	8113166	9711220
chebi:107431				N-[3-[(4-chlorophenyl)-oxomethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-pyridinecarboxamide		C21H17ClN2O2S	C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CN=CC=C3)C(=O)C4=CC=C(C=C4)Cl	InChI=1S/C21H17ClN2O2S/c22-15-9-7-13(8-10-15)19(25)18-16-5-1-2-6-17(16)27-21(18)24-20(26)14-4-3-11-23-12-14/h3-4,7-12H,1-2,5-6H2,(H,24,26)	396.892	SXVQPOKDBMQXIS-UHFFFAOYSA-N		chebi:76224		lincs	LSM-18785;	;formula	C21H17ClN2O2S
chebi:991				2-amino-2-methylpropane-1,3-diol		2-Amino-2-methyl-1,3-propandiol	105.13568	AMPD	CC(N)(CO)CO	C4H11NO2	InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3	1,1-di(hydroxymethyl)ethylamine	pentaerythritol dichlorohydrin	UXFQFBNBSPQBJW-UHFFFAOYSA-N	2-amino-2-methylpropane-1,3-diol	2-amino-2-methyl-1,3-propanediol	isobutandiol-2-amine	Aminomethyl propanediol		chebi:22501		beilstein	635708;	;kegg	C11260;	;formula	C4H11NO2;	;gmelin	2583;	;cas	115-69-5;	;reaxys	635708
chebi:94810				N-[4-oxo-2-(2H-tetrazol-5-yl)-1-benzopyran-8-yl]-4-(4-phenylbutoxy)benzamide		C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5	481.504	NBQKINXMPLXUET-UHFFFAOYSA-N	C27H23N5O4	InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)				lincs	LSM-6006;	;formula	C27H23N5O4
chebi:118449				N-[2-[(2R,5S,6R)-5-[[cyclobutyl(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide		362.424	C18H26N4O4	C1CC(C1)C(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)C3=NC=CN=C3	InChI=1S/C18H26N4O4/c23-11-16-14(22-17(24)12-2-1-3-12)5-4-13(26-16)6-7-21-18(25)15-10-19-8-9-20-15/h8-10,12-14,16,23H,1-7,11H2,(H,21,25)(H,22,24)/t13-,14+,16+/m1/s1	DHOFHCIZNIPSHR-YCPHGPKFSA-N				lincs	LSM-29898;	;formula	C18H26N4O4
chebi:72657				19,20-DiHDPA		FFXKPSNQCPNORO-MBYQGORISA-N	19,20-DiHDPE	CCC(O)C(O)C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(O)=O	19,20-DiHDoPE	(4Z,7Z,10Z,13Z,16Z)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid	362.50300	19,20-dihydroxy-4Z,7Z,10Z,13Z,16Z-docosapentaenoic acid	C22H34O4	InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,15-13-,16-14-		chebi:72656		hmdb	HMDB10214;	;reaxys	5349867;	;formula	C22H34O4;	;lipid_maps_instance	LMFA04000043
chebi:74800				Pro-Val		prolylvaline	L-prolyl-L-valine	AWJGUZSYVIVZGP-YUMQZZPRSA-N	CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O	L-Pro-L-Val	PV	C10H18N2O3	214.26150	InChI=1S/C10H18N2O3/c1-6(2)8(10(14)15)12-9(13)7-4-3-5-11-7/h6-8,11H,3-5H2,1-2H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1	Prolyl-Valine		chebi:46761		cas	20488-27-1;	;hmdb	HMDB29030;	;reaxys	4442146;	;formula	C10H18N2O3
chebi:95148				N-[(2,4-dimethoxyphenyl)-(8-hydroxy-7-quinolinyl)methyl]benzamide		COC1=CC(=C(C=C1)C(C2=C(C3=C(C=CC=N3)C=C2)O)NC(=O)C4=CC=CC=C4)OC	InChI=1S/C25H22N2O4/c1-30-18-11-13-19(21(15-18)31-2)23(27-25(29)17-7-4-3-5-8-17)20-12-10-16-9-6-14-26-22(16)24(20)28/h3-15,23,28H,1-2H3,(H,27,29)	RCLKJIVDBWUALW-UHFFFAOYSA-N	414.454	C25H22N2O4		chebi:22702		lincs	LSM-6420;	;formula	C25H22N2O4
chebi:94823				4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid 2-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine		OOPDAHSJBRZRPH-UHFFFAOYSA-N	1153.414	C75H72N6O6	InChI=1S/2C26H28N3.C23H16O6/c2*1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h2*6-18H,1-5H3;1-10,24-25H,11H2,(H,26,27)(H,28,29)/q2*+1;	CC1=CC(=C(N1C2=CC=CC=C2)C)C=CC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.CC1=CC(=C(N1C2=CC=CC=C2)C)C=CC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O		chebi:25483		lincs	LSM-6035;	;formula	C75H72N6O6
chebi:99428				1-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C24H37F3N4O4/c1-6-10-28-23(33)29-18-7-8-19-20(12-18)35-15-17(3)31(11-9-24(25,26)27)13-16(2)21(34-5)14-30(4)22(19)32/h7-8,12,16-17,21H,6,9-11,13-15H2,1-5H3,(H2,28,29,33)/t16-,17+,21-/m0/s1	VNTQRTFIXZLISU-FVJLSDCUSA-N	502.571	C24H37F3N4O4	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CCC(F)(F)F)C)OC)C		chebi:24995		lincs	LSM-10807;	;formula	C24H37F3N4O4
chebi:32130				silver(1+) nitrate		SQGYOTSLMSWVJD-UHFFFAOYSA-N	AgNO3	silver nitrate	InChI=1S/Ag.NO3/c;2-1(3)4/q+1;-1	silver mononitrate	169.87314	[Ag+].[O-]N(=O)=O	silver(I) nitrate	nitric acid silver(I) salt	silver(1+) nitrate				cas	7761-88-8;	;wikipedia	Silver_nitrate;	;kegg	D01730;	;gmelin	23909;	;formula	AgNO3
chebi:107315				2-[[6-amino-2-(3-methylanilino)-5-nitro-4-pyrimidinyl]amino]ethanol		InChI=1S/C13H16N6O3/c1-8-3-2-4-9(7-8)16-13-17-11(14)10(19(21)22)12(18-13)15-5-6-20/h2-4,7,20H,5-6H2,1H3,(H4,14,15,16,17,18)	CC1=CC(=CC=C1)NC2=NC(=C(C(=N2)NCCO)[N+](=O)[O-])N	C13H16N6O3	304.305	SULPMJJSBUTHBD-UHFFFAOYSA-N				lincs	LSM-18669;	;formula	C13H16N6O3
chebi:71635				versicolorone(1-)		versicolorone tricyclic form(1-)	InChI=1S/C20H18O8/c1-8(22)2-3-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/p-1	385.34420	CC(=O)CCC(CO)c1c([O-])cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O	4,5,7-trihydroxy-3-(1-hydroxy-5-oxohexan-2-yl)-9,10-dioxo-9,10-dihydroanthracen-2-olate	HORUZDQRRJSTED-UHFFFAOYSA-M	C20H17O8	versicolorone				pmid	19211038	12513978;	;formula	C20H17O8;	;metacyc	CPD-10169
chebi:61229				2-benzyl-4-hydroxymethylene-5-oxazolone		InChI=1S/C11H9NO3/c13-7-9-11(14)15-10(12-9)6-8-4-2-1-3-5-8/h1-5,7,13H,6H2	2-benzyl-4-(hydroxymethylene)-1,3-oxazol-5(4H)-one	[H]C(O)=C1N=C(Cc2ccccc2)OC1=O	APRNUCCTXLELPY-UHFFFAOYSA-N	C11H9NO3	203.19410		chebi:37581		reaxys	8764391;	;formula	C11H9NO3
chebi:9701				tridihexethyl		NPRHVSBSZMAEIN-UHFFFAOYSA-N	InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1	Propethonum	3-cyclohexyl-N,N,N-triethyl-3-hydroxy-3-phenylpropan-1-aminium	Tridihexethyl	CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1	318.51668	C21H36NO		chebi:35267	chebi:26878		wikipedia	Tridihexethyl;	;beilstein	3911680;	;lincs	LSM-4996;	;kegg	C07861;	;formula	C21H36NO;	;cas	60-49-1;	;drugbank	DB00505
chebi:15457		chebi:3726	chebi:23320	chebi:13998		citramalyl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)C(O)=O	897.63414	C26H42N7O20P3S	Citramalyl-CoA	InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26?/m1/s1	XYGOWHUIVNMEIA-NOUMMWROSA-N	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxy-3-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:20060		kegg	C00904;	;formula	C26H42N7O20P3S
chebi:120809				2-thiophen-2-ylacetic acid [[amino-(4-nitrophenyl)methylidene]amino] ester		InChI=1S/C13H11N3O4S/c14-13(9-3-5-10(6-4-9)16(18)19)15-20-12(17)8-11-2-1-7-21-11/h1-7H,8H2,(H2,14,15)	C13H11N3O4S	KVFICKQAEHURRP-UHFFFAOYSA-N	305.311	C1=CSC(=C1)CC(=O)ON=C(C2=CC=C(C=C2)[N+](=O)[O-])N				lincs	LSM-32252;	;formula	C13H11N3O4S
chebi:78943				pipamperone(2+)		C21H32FN3O2	AXKPFOAXAHJUAG-UHFFFAOYSA-P	4'-carbamoyl-1'-[4-(4-fluorophenyl)-4-oxobutyl]-1,4'-bipiperidinium	377.49500	NC(=O)C1(CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1)[NH+]1CCCCC1	InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)/p+2				formula	C21H32FN3O2
chebi:82656				N-(2-chlorobenzyl)-1-(2,5-dimethylphenyl)benzimidazole-5-carboxamide		CZSLEMCYYGEGKP-UHFFFAOYSA-N	InChI=1S/C23H20ClN3O/c1-15-7-8-16(2)22(11-15)27-14-26-20-12-17(9-10-21(20)27)23(28)25-13-18-5-3-4-6-19(18)24/h3-12,14H,13H2,1-2H3,(H,25,28)	N-(2-chlorobenzyl)-1-(2,5-dimethylphenyl)-1H-benzimidazole-5-carboxamide	C23H20ClN3O	Cc1ccc(C)c(c1)-n1cnc2cc(ccc12)C(=O)NCc1ccccc1Cl	389.87700		chebi:29347		formula	C23H20ClN3O
chebi:77397				1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile		CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1	C20H21FN2O	WSEQXVZVJXJVFP-UHFFFAOYSA-N	324.39190	InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3	1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile		chebi:18379	chebi:37407		cas	59729-33-8;	;lincs	LSM-1585;	;kegg	D07704	C07572;	;formula	C20H21FN2O
chebi:112998				2-[[[4-[[(diphenylmethyl)amino]-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]acetic acid tert-butyl ester		434.489	InChI=1S/C24H26N4O4/c1-24(2,3)32-18(29)14-25-22(30)20-21(27-15-26-20)23(31)28-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,19H,14H2,1-3H3,(H,25,30)(H,26,27)(H,28,31)	CC(C)(C)OC(=O)CNC(=O)C1=C(N=CN1)C(=O)NC(C2=CC=CC=C2)C3=CC=CC=C3	C24H26N4O4	GDHJLWFFELBOHM-UHFFFAOYSA-N				lincs	LSM-24408;	;formula	C24H26N4O4
chebi:63575				phenyl N-formyl-L-norleucinate		235.27900	InChI=1S/C13H17NO3/c1-2-3-9-12(14-10-15)13(16)17-11-7-5-4-6-8-11/h4-8,10,12H,2-3,9H2,1H3,(H,14,15)/t12-/m0/s1	RGPLUBPFKIQRDZ-LBPRGKRZSA-N	C13H17NO3	N-formyl-L-norleucine phenyl ester	phenyl N-formyl-L-norleucinate	CCCC[C@H](NC=O)C(=O)Oc1ccccc1		chebi:46874		pmid	8066444;	;formula	C13H17NO3
chebi:97295				(2S,3S,4S)-2-cyano-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide		C21H22FN3O2	InChI=1S/C21H22FN3O2/c1-13(2)24-21(27)25-18(11-23)20(19(25)12-26)16-5-3-14(4-6-16)15-7-9-17(22)10-8-15/h3-10,13,18-20,26H,12H2,1-2H3,(H,24,27)/t18-,19-,20+/m1/s1	CC(C)NC(=O)N1[C@@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CC=C(C=C3)F)CO	367.417	GQNJFXBZXQABNJ-AQNXPRMDSA-N				lincs	LSM-8674;	;formula	C21H22FN3O2
chebi:50702				7-methylthioheptanaldoxime		7-(methylsulfanyl)heptanal oxime	C8H17NOS	7-(Methylsulfanyl)heptanal oxime	InChI=1S/C8H17NOS/c1-11-8-6-4-2-3-5-7-9-10/h7,10H,2-6,8H2,1H3	175.29272	LLTRNSKZFVUNLQ-UHFFFAOYSA-N	[H]C(CCCCCCSC)=NO		chebi:82744		kegg	C17249;	;formula	C8H17NOS
chebi:28148		chebi:26716	chebi:9181		sodium stibogluconate		trisodium 1-{[3-carboxylato-5-(1,2-dihydroxyethyl)-1-hydroxy-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]hept-1-yl]oxy}-5-(1,2-dihydroxyethyl)-1-oxido-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]heptane-3-carboxylate nonahydrate	Myostibin	stibogluconate de sodium	907.88000	sodium stibogluconate	Stibanose	natrii stibogluconas	Stibinol	Sodium stibogluconate	C12H35Na3O26Sb2	C12H17O17Sb2.9H2O.3Na	YQDGWZZYGYKDLR-UZVLBLASSA-K	Stibanate	Pentostam	trisodium 1-{[3-carboxylato-5-(1,2-dihydroxyethyl)-1-hydroxy-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]hept-1-yl]oxy}-5-(1,2-dihydroxyethyl)-1-oxido-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]heptane-3-carboxylate--water (1/9)	Stibatin	O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[H][C@@]1(O[Sb]2(O)(O[C@@H](C([O-])=O)[C@@]1([H])O2)O[Sb]12([O-])O[C@@H](C([O-])=O)[C@@]([H])(O1)[C@]([H])(O2)[C@H](O)CO)[C@H](O)CO	InChI=1S/2C6H9O7.3Na.10H2O.2O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;/h2*2-5,7-8H,1H2,(H,12,13);;;;10*1H2;;;;/q2*-3;3*+1;;;;;;;;;;;;-1;+3;+4/p-3/t2*2-,3-,4+,5-;;;;;;;;;;;;;;;;;/m11................./s1	estibogluconato sodico	Antimony (V) derivative of sodium gluconate	Antimony sodium gluconate		chebi:20984		cas	16037-91-5;	;drugbank	DB05630;	;kegg	D00582	C07638;	;formula	C12H35Na3O26Sb2	C12H17O17Sb2.9H2O.3Na
chebi:87503				ethyl 3-methylthiopropionate		InChI=1S/C6H12O2S/c1-3-8-6(7)4-5-9-2/h3-5H2,1-2H3	ethyl 3-(methylsulfanyl)propanoate	ethyl 3-(methylthio)propionate	Ethyl 3-(methylthio)propanoate	C6H12O2S	148.22300	YSNWHRKJEKWJNY-UHFFFAOYSA-N	Ethyl methyl mercaptopropionate	3-(methylthio)propanoic acid ethyl ester	CCOC(=O)CCSC	Ethyl 3-methylmercaptopropionate		chebi:33308		cas	13327-56-5;	;hmdb	HMDB40413;	;reaxys	1748688;	;formula	C6H12O2S
chebi:7268				N-Ethylglycocyamine		207.225	N-Ethylglycocyamine	InChI=1S/C8H17NO5/c1-2-9-3-5(11)7(13)8(14)6(12)4-10/h3,5-8,10-14H,2,4H2,1H3/b9-3+/t5-,6+,7+,8+/m0/s1	CC\\N=C\\[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	C8H17NO5	CTNBESGEKMCKRZ-AACCOFLISA-N				kegg	C02852;	;formula	C8H17NO5
chebi:70029				Lachnoisoflavones B		C20H14O6	CC(=C)C1Cc2c(O1)cc1oc3oc4cc(O)ccc4c3c(=O)c1c2O	UVJBSWKDLJKBCL-UHFFFAOYSA-N	4,8-dihydroxy-2-isopropenyl-2,3-dihydro-5H-[1]benzofuro[2,3-b]furo[3,2-g]chromen-5-one	InChI=1S/C20H14O6/c1-8(2)12-6-11-14(24-12)7-15-17(18(11)22)19(23)16-10-4-3-9(21)5-13(10)25-20(16)26-15/h3-5,7,12,21-22H,1,6H2,2H3	350.32160		chebi:38741		pmid	21265557;	;formula	C20H14O6
chebi:79307				glas#26		C27H50O11	1-O-{(14R)-14-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]pentadecanoyl}-beta-D-glucopyranose	C[C@H](CCCCCCCCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	GSRDQXYUFNVAAO-SEYCSDJLSA-N	InChI=1S/C27H50O11/c1-17(35-26-20(30)15-19(29)18(2)36-26)13-11-9-7-5-3-4-6-8-10-12-14-22(31)38-27-25(34)24(33)23(32)21(16-28)37-27/h17-21,23-30,32-34H,3-16H2,1-2H3/t17-,18+,19-,20-,21-,23-,24+,25-,26-,27+/m1/s1	550.67930	beta-D-glucos-1''-yl-14R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-pentadecanoate		chebi:79198		cas	1355683-65-6;	;smid	glas%2326;	;reaxys	22233536;	;formula	C27H50O11;	;pmid	22239548
chebi:125051				1,3-benzodioxol-5-yl-[(1R,5S)-7-[4-(2-fluorophenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone		PUQLLSXBJCUOFR-SVGJNIJCSA-N	416.445	InChI=1S/C25H21FN2O3/c26-19-4-2-1-3-18(19)15-5-7-16(8-6-15)24-20-12-28(13-21(24)27-20)25(29)17-9-10-22-23(11-17)31-14-30-22/h1-11,20-21,24,27H,12-14H2/t20-,21+,24?	C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CC=CC=C6F	C25H21FN2O3				lincs	LSM-36513;	;formula	C25H21FN2O3
chebi:107901				N-[2-methoxy-5-(2-oxo-1-benzopyran-3-yl)phenyl]-5-nitro-2-furancarboxamide		C21H14N2O7	406.346	COC1=C(C=C(C=C1)C2=CC3=CC=CC=C3OC2=O)NC(=O)C4=CC=C(O4)[N+](=O)[O-]	OMSVVPQVNMIRMW-UHFFFAOYSA-N	InChI=1S/C21H14N2O7/c1-28-17-7-6-12(14-10-13-4-2-3-5-16(13)30-21(14)25)11-15(17)22-20(24)18-8-9-19(29-18)23(26)27/h2-11H,1H3,(H,22,24)				lincs	LSM-19278;	;formula	C21H14N2O7
chebi:83688				(R)-fenarimol		O[C@](c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl	331.19600	NHOWDZOIZKMVAI-QGZVFWFLSA-N	C17H12Cl2N2O	(R)-(2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol	InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H/t17-/m1/s1		chebi:83686		pmid	22955670;	;formula	C17H12Cl2N2O
chebi:123038				2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C24H30N4O5	454.520	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=NC=C4	InChI=1S/C24H30N4O5/c1-28(2)13-23(31)27-16-3-4-20-18(9-16)19-10-17(32-21(14-29)24(19)33-20)11-22(30)26-12-15-5-7-25-8-6-15/h3-9,17,19,21,24,29H,10-14H2,1-2H3,(H,26,30)(H,27,31)/t17-,19-,21-,24+/m1/s1	AXSMPGQCOGKKGU-ISYUWZRGSA-N		chebi:22475		lincs	LSM-34481;	;formula	C24H30N4O5
chebi:101184				N-[(2R,3S,6R)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(3-pyridinyl)acetamide		WMHOVAQHNBVIPJ-NEWSRXKRSA-N	InChI=1S/C21H26ClN3O5S/c22-17-5-1-2-6-20(17)31(28,29)24-11-9-16-7-8-18(19(14-26)30-16)25-21(27)12-15-4-3-10-23-13-15/h1-6,10,13,16,18-19,24,26H,7-9,11-12,14H2,(H,25,27)/t16-,18+,19+/m1/s1	C21H26ClN3O5S	467.968	C1C[C@@H]([C@@H](O[C@H]1CCNS(=O)(=O)C2=CC=CC=C2Cl)CO)NC(=O)CC3=CN=CC=C3				lincs	LSM-12553;	;formula	C21H26ClN3O5S
chebi:92225				4-(3-chlorophenyl)-1,7-diethyl-2-pyrido[2,3-d]pyrimidinone		InChI=1S/C17H16ClN3O/c1-3-13-8-9-14-15(11-6-5-7-12(18)10-11)20-17(22)21(4-2)16(14)19-13/h5-10H,3-4H2,1-2H3	C17H16ClN3O	CCC1=NC2=C(C=C1)C(=NC(=O)N2CC)C3=CC(=CC=C3)Cl	MNHXYNNKDDXKNP-UHFFFAOYSA-N	313.782				lincs	LSM-2271;	;formula	C17H16ClN3O
chebi:4219				D-Ornaline		262.260	C10H18N2O6	UXZAXFPFSQRZOZ-ULUSZKPHSA-N	D-Ornaline	NCCC[C@@H](NC(CCC(O)=O)C(O)=O)C(O)=O	InChI=1S/C10H18N2O6/c11-5-1-2-6(9(15)16)12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18)/t6-,7?/m1/s1		chebi:83925		kegg	C01683;	;formula	C10H18N2O6
chebi:93124				(3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione		InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12-,13+,14+/m0/s1	262.302	YMUOZXZDDBRJEP-XUNJKSNWSA-N	C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C)O	C15H18O4		chebi:37581		lincs	LSM-3434;	;formula	C15H18O4
chebi:104470				N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		YOWCQSGRJVNXNF-DGGJZMOXSA-N	InChI=1S/C25H37N3O5/c1-16-13-28(18(3)29)17(2)15-33-22-11-10-20(26-24(30)19-8-6-7-9-19)12-21(22)25(31)27(4)14-23(16)32-5/h10-12,16-17,19,23H,6-9,13-15H2,1-5H3,(H,26,30)/t16-,17+,23+/m1/s1	459.579	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	C25H37N3O5		chebi:24995		lincs	LSM-15834;	;formula	C25H37N3O5
chebi:62676				beta-D-GlcpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-D-Glcp		GM2 analog	beta-D-GlcNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-D-Glc	beta-GlcNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-Glc	C31H52N2O24	InChI=1S/C31H52N2O24/c1-8(38)32-15-10(40)3-31(30(49)50,56-25(15)17(42)11(41)4-34)57-26-22(47)29(54-23-13(6-36)51-27(48)21(46)20(23)45)53-14(7-37)24(26)55-28-16(33-9(2)39)19(44)18(43)12(5-35)52-28/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/t10-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23+,24-,25+,26+,27?,28-,29-,31-/m0/s1	(Gal)1 (GalNAc)1 (Glc)1 (Neu5Ac)1	CWLQYBRROKYXCE-CDNHMMDUSA-N	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO	N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-D-glucose	836.74360				kegg	G02267;	;reaxys	5723607;	;formula	C31H52N2O24;	;pmid	19105626	14746472
chebi:63679				[4)-beta-D-GlcA-(1->4)-beta-D-GlcA2(or 3)Ac-(1->4)-beta-D-Glc-(1->4)-[(R)-4,6-CH3(COO(-))C-beta-D-Gal3(or 2)OHb-(1->3)-(S)-4,6-CH3(COO(-))C-beta-D-Glc-(1->4)-beta-D-Glc-(1->4)-beta-D-Glc-(1->6)]-alpha-DGlc2(or 3)Ac-(1->]n		[4)-beta-D-GlcpA-(1->4)-beta-D-GlcpA2(or 3)Ac-(1->4)-beta-D-Glcp-(1->4)-[(R)-4,6-CH3(COO(-))C-beta-D-Galp3(or 2)OHb-(1->3)-(S)-4,6-CH3(COO(-))C-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->6)]-alpha-DGlcp2(or 3)Ac-(1->]n	poly-[4)-beta-D-glucopyranuronosyl-(1->4)-2(or 3)-O-acetyl-beta-D-glucopyranuronosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-[4-O,6-O-[(R)-1-carboxylatoethane-1,1-diyl]-3(or 2)-O-(3-hydroxybutanoyl)-beta-D-galactopyranosyl-(1->3)-4-O,6-O-[(R)-1-carboxylatoethane-1,1-diyl]-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2(or 3)-O-acetyl-alpha-D-glucopyranosyl-(1->]	(C62H86O50)nH2O	[D-GlcA-beta-(1->4)-2-O-Ac-D-GlcA-beta-(1->4)-D-Glc-beta-(1->4)-[3-O-CH3-CH2CH(OH)C(O)-D-Gal-beta-(1->3)-4,6-CH3(COO-)C-D-Glc-beta-(1->4)-D-Glc-beta-(1->4)-D-Glc-beta-(1->6)]-2(or3)-O-Ac-D-Glc-alpha-(1->6)]n		chebi:62196		pmid	20233262;	;formula	(C62H86O50)nH2O
chebi:72225				phosphatidylserine O-44:6(1-)		C6H11NO8PR2	877.2008	PS(O-44:6)	C50H87NO9P	phosphatidylserine(O-44:6)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	PS O-44:6		chebi:68490		formula	C6H11NO8PR2	C50H87NO9P
chebi:4435				Deoxyvasicinone		2,3-Trimethylene-4-quinazolone	186.210	InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2	O=c1n2CCCc2nc2ccccc12	C11H10N2O	VARHXCYGZKSOOO-UHFFFAOYSA-N	Deoxyvasicinone				cas	530-53-0;	;kegg	C10659;	;knapsack	C00002150;	;formula	C11H10N2O
chebi:30906		chebi:29721	chebi:23536		dTDP-3-dehydro-4,6-dideoxy-D-glucose		InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13-,15?/m1/s1	C16H24N2O14P2	thymidine 5'-[3-(4,6-dideoxy-D-erythro-hexopyranosyl-3-ulose) dihydrogen diphosphate]	RZMOCWAVIGQAOB-UHHCRNSHSA-N	C[C@@H]1CC(=O)[C@@H](O)C(O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	530.31436	dTDP-3-oxo-4,6-dideoxy-D-glucose				kegg	C11909;	;formula	C16H24N2O14P2
chebi:72083				phosphatidylserine 40:5(1-)		phosphatidylserine(40:5)	837.0939	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	C46H79NO10P	PS 40:5	PS(40:5)		chebi:57262		formula	C46H79NO10P
chebi:78993				1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-)		C41H77O16P2	887.98960	SZPQTEWIRPXBTC-ABBDTXMNSA-K	2,3-bis(hexadecanoyloxy)propyl (1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonatooxy)cyclohexyl phosphate	CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/p-3/t33?,36-,37-,38+,39+,40+,41-/m0/s1		chebi:62643		formula	C41H77O16P2
chebi:121988				2-(4-morpholinyl)-5-(1-piperidinylsulfonyl)benzoic acid [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] ester		533.614	C1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CCOCC3)C(=O)OCC(=O)NCCC4=CC=C(C=C4)F	C26H32FN3O6S	InChI=1S/C26H32FN3O6S/c27-21-6-4-20(5-7-21)10-11-28-25(31)19-36-26(32)23-18-22(37(33,34)30-12-2-1-3-13-30)8-9-24(23)29-14-16-35-17-15-29/h4-9,18H,1-3,10-17,19H2,(H,28,31)	VPIGKJFHIVVXCS-UHFFFAOYSA-N				lincs	LSM-33431;	;formula	C26H32FN3O6S
chebi:61009				uridine bisphosphate		uridine bisphosphates		chebi:27237		formula	
chebi:32029				potassium acetate		SCVFZCLFOSHCOH-UHFFFAOYSA-M	E261	98.14230	MeCO2K	AcOK	potassium acetate	CH3CO2K	C2H3O2.K	InChI=1S/C2H4O2.K/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1	[K+].CC([O-])=O	Kaliumazetat	KOAc	Potassium acetate	C2H3KO2				cas	127-08-2;	;wikipedia	Potassium_Acetate;	;kegg	C12554	D01154;	;formula	C2H3O2.K	C2H3KO2
chebi:60396				GPL P-I		HRBWUARLSNGYHF-XYHCJKABSA-N	InChI=1S/C71H126N4O19/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-39-42-53(83-8)44-55(76)74-54(43-52-40-37-36-38-41-52)67(81)75-56(48(4)90-69-58(78)62(86-11)57(77)49(5)91-69)68(82)73-47(3)66(80)72-46(2)45-89-71-65(64(88-13)61(85-10)51(7)93-71)94-70-59(79)63(87-12)60(84-9)50(6)92-70/h36-38,40-41,46-51,53-54,56-65,69-71,77-79H,14-35,39,42-45H2,1-13H3,(H,72,80)(H,73,82)(H,74,76)(H,75,81)/t46-,47+,48+,49-,50-,51-,53?,54+,56+,57+,58+,59+,60-,61-,62+,63-,64+,65+,69+,70-,71+/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O)OC	1339.77550	C71H126N4O19		chebi:59375		pmid	8025677;	;formula	C71H126N4O19
chebi:59608				sodium tetrachloroplatinate		Sodium platinochloride	382.87600	UXSGJRDAUMCHRP-UHFFFAOYSA-J	[Na+].[Na+].Cl[Pt--](Cl)(Cl)Cl	Sodium chloroplatinite	sodium (SP-4-1)-tetrachloridoplatinate(2-)	InChI=1S/4ClH.2Na.Pt/h4*1H;;;/q;;;;2*+1;+2/p-4	Disodium tetrachloroplatinate(2-)	Platinous sodium chloride	Disodium tetrachloroplatinate	sodium tetrachloridoplatinate(II)	sodium tetrachloridoplatinate(2-)	Cl4Na2Pt				cas	10026-00-3;	;gmelin	85214;	;pmid	2936374;	;formula	Cl4Na2Pt
chebi:30921		chebi:24327	chebi:14322		glutarate(2-)		InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-2	glutarate	[O-]C(=O)CCCC([O-])=O	130.09874	JFCQEDHGNNZCLN-UHFFFAOYSA-L	C5H6O4	pentanedioate		chebi:24329	chebi:28965		beilstein	3904695;	;gmelin	240388;	;reaxys	3904695;	;formula	C5H6O4
chebi:111664				(2S,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		C31H39N3O4	517.660	InChI=1S/C31H39N3O4/c1-22-18-34(23(2)21-35)31(36)27-12-9-13-28(32(3)4)30(27)38-29(22)20-33(5)19-24-14-16-26(17-15-24)37-25-10-7-6-8-11-25/h6-17,22-23,29,35H,18-21H2,1-5H3/t22-,23+,29-/m1/s1	KBWKSVZPOQKHGN-RLPNJSHFSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H](C)CO		chebi:35618		lincs	LSM-23078;	;formula	C31H39N3O4
chebi:53643				phyllocladan-16alpha-ol		(13alpha,16beta)-kauran-16-ol	290.48340	InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14?,15-,16+,18-,19+,20+/m0/s1	C20H34O	[H][C@@]12CC[C@]34CC(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)[C@](C)(O)C4	FZSRMADKTOBCNT-PINDGCKHSA-N	phyllocladan-16alpha-ol		chebi:50062		beilstein	2504246;	;formula	C20H34O
chebi:132482				triptobenzene K		3beta,14,19-trihydroxy-abieta-8,11,13-triene	342.386	WEYINIKPYXLZCS-JDOQCHFPSA-N	InChI=1S/C20H22O5/c1-9(2)11-6-15(22)17-16(18(11)23)14(21)7-13-12-8-25-19(24)10(12)4-5-20(13,17)3/h6,9,13,22-23H,4-5,7-8H2,1-3H3/t13?,20-/m0/s1	(3bR,9bS)-6,9-dihydroxy-7-isopropyl-9b-methyl-3,3b,4,9b,10,11-hexahydrophenanthro[1,2-c]furan-1,5-dione	C20H22O5	O1C(C2=C(C1)C3[C@](CC2)(C4=C(C(=C(C=C4O)C(C)C)O)C(C3)=O)C)=O		chebi:37581	chebi:3992		pubchem	101936047;	;formula	C20H22O5
chebi:49374				N-ethyl-4-\{[5-(methoxycarbamoyl)-2-methylphenyl]amino\}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide		C19H22N6O3	[H]N(OC([H])([H])[H])C(=O)c1c([H])c([H])c(c(N([H])c2nc([H])nn3c([H])c(C(=O)N([H])C([H])([H])C([H])([H])[H])c(c23)C([H])([H])[H])c1[H])C([H])([H])[H]	InChI=1S/C19H22N6O3/c1-5-20-19(27)14-9-25-16(12(14)3)17(21-10-22-25)23-15-8-13(7-6-11(15)2)18(26)24-28-4/h6-10H,5H2,1-4H3,(H,20,27)(H,24,26)(H,21,22,23)	382.41662	N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide	ZZTMFGIGOADCFX-UHFFFAOYSA-N				pdbechem	279;	;formula	C19H22N6O3
chebi:61284				scutellarin(1-)		scutellarin	DJSISFGPUUYILV-ZFORQUDYSA-M	461.35250	O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccc(O)cc1)C([O-])=O	InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/p-1/t16-,17-,18+,19-,21+/m0/s1	C21H17O12	scutellarein 7-O-beta-D-glucuronate	5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronate		chebi:63551	chebi:35757		pmid	10724177;	;formula	C21H17O12
chebi:82014				Flupyrsulfuron-methyl sodium		InChI=1S/C15H14F3N5O7S.Na.H/c1-28-9-6-10(29-2)21-13(20-9)22-14(25)23-31(26,27)11-7(12(24)30-3)4-5-8(19-11)15(16,17)18;;/h4-6H,1-3H3,(H2,20,21,22,23,25);;	489.35900	NCHPMVGTNJBUGS-UHFFFAOYSA-N	C15H15F3N5NaO7S	[NaH].COC(=O)c1ccc(nc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1)C(F)(F)F				cas	144740-54-5;	;kegg	C18855;	;formula	C15H15F3N5NaO7S
chebi:29164		chebi:6322	chebi:13187		Val-tRNA(Val)		L-Valyl-tRNA(Val)	C20H30N6O11PR(C5H8O6PR)n	Val-tRNA(Val)		chebi:2651		kegg	C02554;	;formula	C20H30N6O11PR(C5H8O6PR)n
chebi:83219				lactate ester		C3H5O3	2-hydroxypropionate ester	2-hydroxypropanoate ester	CC(O)C(=O)O[*]	2-hydroxypropanoate esters	lactate esters	2-hydroxypropionate esters	89.07000		chebi:33308	chebi:35681		formula	C3H5O3
chebi:28138		chebi:27200	chebi:9870		undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine		C95H156N8O28P2	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O	OXJNZXDFVLDLEI-MBCYCBSHSA-N	InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94+,95-/m1/s1	1920.23950	Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine		chebi:27194		kegg	C05898	G10555;	;formula	C95H156N8O28P2
chebi:87285				ethyl 2-phenylethyl butylphosphonate		270.30440	InChI=1S/C14H23O3P/c1-3-5-13-18(15,16-4-2)17-12-11-14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3	C14H23O3P	ethyl 2-phenylethyl butylphosphonate	CCCCP(=O)(OCC)OCCc1ccccc1	PQWBNCIKGJGHRR-UHFFFAOYSA-N				formula	C14H23O3P
chebi:111293				4-(1H-benzimidazol-2-ylthio)-1-[4-(4-nitrophenyl)-1-piperazinyl]-1-butanone		InChI=1S/C21H23N5O3S/c27-20(6-3-15-30-21-22-18-4-1-2-5-19(18)23-21)25-13-11-24(12-14-25)16-7-9-17(10-8-16)26(28)29/h1-2,4-5,7-10H,3,6,11-15H2,(H,22,23)	C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)CCCSC3=NC4=CC=CC=C4N3	425.506	C21H23N5O3S	IMTLAJUSIIVOOU-UHFFFAOYSA-N				lincs	LSM-22749;	;formula	C21H23N5O3S
chebi:104898				1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylic acid dimethyl ester		C19H18F3NO4	COC(=O)C1=CN(C=C(C1C2=CC=C(C=C2)C(F)(F)F)C(=O)OC)C3CC3	OJFRRKLTWZHENI-UHFFFAOYSA-N	381.346	InChI=1S/C19H18F3NO4/c1-26-17(24)14-9-23(13-7-8-13)10-15(18(25)27-2)16(14)11-3-5-12(6-4-11)19(20,21)22/h3-6,9-10,13,16H,7-8H2,1-2H3				lincs	LSM-16261;	;formula	C19H18F3NO4
chebi:101402				LSM-12765		InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(26-14-8-9-15-27(26)35(32)4)25-13-7-6-12-24(25)21-42-29(22)19-34(3)43(39,40)30-17-11-10-16-28(30)41-5/h6-17,22-23,29,37H,18-21H2,1-5H3/t22-,23-,29+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)C5=CC=CC=C5N2C)[C@H](C)CO	VHDWJFVGOVHSLC-SGQNLQFHSA-N	C33H39N3O6S	605.747		chebi:46867		lincs	LSM-12765;	;formula	C33H39N3O6S
chebi:36421				phenanthridine		RDOWQLZANAYVLL-UHFFFAOYSA-N	6-phenanthridine	benzo[c]quinoline	c1ccc2c(c1)cnc1ccccc21	InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H	3,4-benzoisoquinoline	3,4-benzoquinoline	9-azaphenanthrene	phenanthridine	179.21730	C13H9N				wikipedia	Phenanthridine;	;cas	229-87-8;	;formula	C13H9N;	;beilstein	120204;	;pmid	24452525	18522130	24547771;	;reaxys	120204
chebi:105392				N-[4-(6-imidazo[2,1-b]thiazolyl)phenyl]-4-methoxy-3-(4-morpholinylsulfonyl)benzamide		OYEKMUHWDMMEOK-UHFFFAOYSA-N	COC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)C3=CN4C=CSC4=N3)S(=O)(=O)N5CCOCC5	InChI=1S/C23H22N4O5S2/c1-31-20-7-4-17(14-21(20)34(29,30)27-8-11-32-12-9-27)22(28)24-18-5-2-16(3-6-18)19-15-26-10-13-33-23(26)25-19/h2-7,10,13-15H,8-9,11-12H2,1H3,(H,24,28)	C23H22N4O5S2	498.578		chebi:22702		lincs	LSM-16755;	;formula	C23H22N4O5S2
chebi:128223				LSM-39778		415.484	C[C@@H]1C(=O)N(CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	QGQQBUILFZGYME-FCNFAXOHSA-N	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)10-9-16-6-8-19(28-4)20(30-16)13-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16-,19-,20+/m1/s1	C22H29N3O5		chebi:24995		lincs	LSM-39778;	;formula	C22H29N3O5
chebi:3058				Dibenzylsuccinate		O=C(CCC(=O)OCc1ccccc1)OCc1ccccc1	InChI=1S/C18H18O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-10H,11-14H2	298.334	ODBOBZHTGBGYCK-UHFFFAOYSA-N	C18H18O4	Dibenzylsuccinate		chebi:90628		cas	103-43-5;	;kegg	C07332;	;formula	C18H18O4
chebi:96548				(2R)-4-[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-3-butyn-2-ol		562.722	C32H38N2O5S	InChI=1S/C32H38N2O5S/c1-23-19-34(24(2)22-35)40(37,38)32-17-14-26(11-10-25(3)36)18-30(32)39-31(23)21-33(4)20-27-12-15-29(16-13-27)28-8-6-5-7-9-28/h5-9,12-18,23-25,31,35-36H,19-22H2,1-4H3/t23-,24-,25-,31+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@@H](C)O)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	AXBJPSYRCLUHNL-BHUVWSLTSA-N				lincs	LSM-7927;	;formula	C32H38N2O5S
chebi:74370				phosphatidylinositol 32:2(1-)		phosphatidylinositol(32:2)	PI 32:2	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	C41H74O13P	805.4866677	PI(32:2)		chebi:57880		formula	C41H74O13P
chebi:3347				candesartan		2-ethoxy-1-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-7-benzimidazolecarboxylic acid	440.45424	2-ethoxy-1-({2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl}methyl)-1H-benzimidazole-7-carboxylic acid	2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4ethyl]}-1H-benzimidazole-7-carboxylic acid	C24H20N6O3	CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1	HTQMVQVXFRQIKW-UHFFFAOYSA-N	2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid	CV-11974	Blopress	InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)		chebi:35688		wikipedia	Candesartan;	;cas	139481-59-7;	;lincs	LSM-5903;	;kegg	D00522	C07468;	;hmdb	HMDB14934;	;formula	C24H20N6O3;	;drugbank	DB00796;	;beilstein	6377719;	;patent	US5196444	EP459136;	;reaxys	6377719;	;pmid	24464858	23713902
chebi:133033				gamma-Glu-His(1-)		L-gamma-Glu-L-His(1-)	C11H15N4O5	gamma-glutamylhistidine(1-)	InChI=1S/C11H16N4O5/c12-7(10(17)18)1-2-9(16)15-8(11(19)20)3-6-4-13-5-14-6/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-1/t7-,8-/m0/s1	PXVCMZCJAUJLJP-YUMQZZPRSA-M	283.261	[NH3+][C@H](C([O-])=O)CCC(=O)N[C@@H](CC=1N=CNC1)C([O-])=O	L-gamma-glutamyl-L-histidine(1-)	(2S)-2-azaniumyl-5-{[(1S)-1-carboxylato-2-(1H-imidazol-4-yl)ethyl]amino}-5-oxopentanoate				formula	C11H15N4O5
chebi:46389				(3R,4r,5S)-piperidine-3,4,5-triol		PIPERIDINE-3,4,5-TRIOL	(3R,4r,5S)-piperidine-3,4,5-triol	133.14578	C5H11NO3				pdbechem	XDN;	;formula	C5H11NO3
chebi:128487				N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-3-phenyl-2-azetidinyl]methyl]cyclobutanecarboxamide		InChI=1S/C23H27N3O3/c27-15-20-22(17-5-2-1-3-6-17)19(14-25-23(29)18-7-4-8-18)26(20)21(28)13-16-9-11-24-12-10-16/h1-3,5-6,9-12,18-20,22,27H,4,7-8,13-15H2,(H,25,29)/t19-,20-,22-/m0/s1	SVJDTLZTQFBDFC-ONTIZHBOSA-N	C23H27N3O3	C1CC(C1)C(=O)NC[C@H]2[C@@H]([C@@H](N2C(=O)CC3=CC=NC=C3)CO)C4=CC=CC=C4	393.480				lincs	LSM-40041;	;formula	C23H27N3O3
chebi:44338				1-(2-deoxy-5-O-phosphono-beta-D-ribosyl)-5-nitro-1H-indole-3-carboxamide		401.26542	1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-5-NITRO-1H-INDOLE-3-CARBOXAMIDE	AWLFWQPJPLUSDJ-YNEHKIRRSA-N	C14H16N3O9P	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])c(C(=O)N([H])[H])c2c([H])c(c([H])c([H])c12)[N+]([O-])=O	InChI=1S/C14H16N3O9P/c15-14(19)9-5-16(10-2-1-7(17(20)21)3-8(9)10)13-4-11(18)12(26-13)6-25-27(22,23)24/h1-3,5,11-13,18H,4,6H2,(H2,15,19)(H2,22,23,24)/t11-,12+,13+/m0/s1	1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-nitro-1H-indole-3-carboxamide		chebi:46921		pdbechem	NCX;	;formula	C14H16N3O9P
chebi:3654				chlorthalidone		3-hydroxy-3-(4-chloro-3-sulfamylphenyl)phthalimidine	Chlortalidone	1-oxo-3-(3-sulfamyl-4-chlorophenyl)-3-hydroxyisoindoline	NS(=O)(=O)c1cc(ccc1Cl)C1(O)NC(=O)c2ccccc12	phthalamodine	phthalamudine	338.76600	JIVPVXMEBJLZRO-UHFFFAOYSA-N	2-chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)benzenesulfonamide	C14H11ClN2O4S	2-chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)benzenesulfonamide	chlorphthalidolone	Chlorthalidone	1-keto-3-(3'-sulfamyl-4'-chlorophenyl)-3-hydroxyisoindoline	3-(4'-chloro-3'-sulfamoylphenyl)-3-hydroxyphthalimidine	2-chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzenesulfonamide	InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)		chebi:35358		wikipedia	Chlorthalidone;	;beilstein	312295;	;lincs	LSM-1417;	;kegg	D00272;	;formula	C14H11ClN2O4S;	;cas	77-36-1;	;drugbank	DB00310
chebi:58742				pyropheophorbide a anion		InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/p-1/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-/t17-,21-/m0/s1	533.64010	C33H33N4O3	IEGUQQKIFBYXLG-CDIXLCFRSA-M	CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C	3-[(3S,4S)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxophorbin-3-yl]propanoate	pyropheophorbide a				formula	C33H33N4O3
chebi:68069				chrysogeside A		InChI=1S/C40H73NO9/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(44)39(48)41-32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)33(43)28-26-24-22-20-18-14-12-10-8-6-4-2/h18,20,26-29,32-38,40,42-47H,3-17,19,21-25,30-31H2,1-2H3,(H,41,48)/b20-18-,28-26+,29-27+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1	712.00890	ZSSGCZVAMMVAPO-CTUXNYLFSA-N	CCCCCCCCCCCCCC\\C=C\\[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CC\\C=C/CCCCCCC	C40H73NO9	(2R,3E)-N-[(2S,3R,4E,8Z)-1-(beta-D-glucopyranosyloxy)-3-hydroxyhexadeca-4,8-dien-2-yl]-2-hydroxyoctadec-3-enamide		chebi:83264		pmid	21381678;	;formula	C40H73NO9;	;reaxys	21559828
chebi:68901				rac-N-methyllaudanosolinium trifluoroacetate		429.38700	[O-]C(=O)C(F)(F)F.C[N+]1(C)CCc2cc(O)c(O)cc2C1Cc1ccc(O)c(O)c1	C20H22F3NO6	InChI=1S/C18H21NO4.C2HF3O2/c1-19(2)6-5-12-9-17(22)18(23)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11;3-2(4,5)1(6)7/h3-4,8-10,14H,5-7H2,1-2H3,(H3-,20,21,22,23);(H,6,7)	OIIROEYPLKNEAS-UHFFFAOYSA-N	rac-1-(3,4-Dihydroxybenzyl)-6,7-dihydroxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolinium trifluoroacetate				pmid	22040053;	;formula	C20H22F3NO6
chebi:93287				2-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-quinazolinyl]thio]-N-(2,3-dihydro-1H-inden-5-yl)acetamide		C25H19ClFN3O2S	C1CC2=C(C1)C=C(C=C2)NC(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC(=C(C=C5)F)Cl	InChI=1S/C25H19ClFN3O2S/c26-20-13-18(10-11-21(20)27)30-24(32)19-6-1-2-7-22(19)29-25(30)33-14-23(31)28-17-9-8-15-4-3-5-16(15)12-17/h1-2,6-13H,3-5,14H2,(H,28,31)	HMGVILRSYWUNID-UHFFFAOYSA-N	479.956				lincs	LSM-3638;	;formula	C25H19ClFN3O2S
chebi:132353				triptoquinone B		19-hydroxyabieta-8,12-diene-3,11,14-trione	RYYRZMIBKOKIRO-UIAACRFSSA-N	O=C1[C@@]([C@]2([C@](CC1)(C3=C(CC2)C(=O)C(=CC3=O)C(C)C)C)[H])(CO)C	330.419	C20H26O4	InChI=1S/C20H26O4/c1-11(2)13-9-14(22)17-12(18(13)24)5-6-15-19(17,3)8-7-16(23)20(15,4)10-21/h9,11,15,21H,5-8,10H2,1-4H3/t15-,19+,20-/m1/s1		chebi:15734	chebi:36130	chebi:25830		cas	142937-50-6;	;knapsack	C00035883;	;reaxys	5448379;	;formula	C20H26O4;	;pmid	27632643	10579865
chebi:9944				venlafaxine hydrochloride		(+-)-1-(alpha-((Dimethylamino)methyl)-p-methoxybenzyl)cyclohexanol hydrochloride	1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol hydrochloride	Venlafaxine HCl	313.86246	InChI=1S/C17H27NO2.ClH/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;/h7-10,16,19H,4-6,11-13H2,1-3H3;1H	[H+].[Cl-].COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1	Wy 45030	C17H27NO2.HCl	QYRYFNHXARDNFZ-UHFFFAOYSA-N				cas	99300-78-4;	;drugbank	DB00285;	;kegg	D00821;	;beilstein	4240401;	;formula	C17H27NO2.HCl
chebi:76096				(2R,3S)-cis-coutaric acid		INYJZRKTYXTZHP-APUFIWCYSA-N	O[C@H]([C@H](OC(=O)\\C=C/c1ccc(O)cc1)C(O)=O)C(O)=O	296.22960	cis-coutaric acid	(2R,3S)-2-hydroxy-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid	InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/b6-3-/t10-,11+/m1/s1	C13H12O8		chebi:77439		reaxys	11155680;	;formula	C13H12O8
chebi:29366				thiophosgene		thiocarbonic dichloride	CSCl2	InChI=1S/CCl2S/c2-1(3)4	114.98210	ClC(Cl)=S	CCl2S	thiophosgene	ZWZVWGITAAIFPS-UHFFFAOYSA-N	thiocarbonyl dichloride				beilstein	1633495;	;cas	463-71-8;	;gmelin	100810;	;formula	CCl2S
chebi:3892				corticotropin		adrenocorticotropin	corticotropin	corticotrophine	cortrophin	SYSMEHFRWGKPVGKKRRPVKVYPDGAEDQLAEAFPLEF	4541.06600	ACTH	L-seryl-L-tyrosyl-L-seryl-L-methionyl-L-alpha-glutamyl-L-histidyl-L-phenylalanyl-L-arginyl-L-tryptophylglycyl-L-lysyl-L-prolyl-L-valylglycyl-L-lysyl-L-lysyl-L-arginyl-L-arginyl-L-prolyl-L-valyl-L-lysyl-L-valyl-L-tyrosyl-L-prolyl-L-alpha-aspartylglycyl-L-alanyl-L-alpha-glutamyl-L-alpha-aspartyl-L-alpha-glutamyl-L-seryl-L-alanyl-L-alpha-glutamyl-L-alanyl-L-phenylalanyl-L-prolyl-L-leucyl-L-alpha-glutamyl-L-phenylalanine	InChI=1S/C207H308N56O58S/c1-108(2)89-140(186(302)240-135(69-74-163(279)280)182(298)254-149(204(320)321)94-117-43-20-15-21-44-117)250-193(309)152-54-35-86-262(152)202(318)147(92-116-41-18-14-19-42-116)252-171(287)114(11)230-175(291)132(66-71-160(273)274)234-170(286)113(10)231-191(307)150(105-265)255-183(299)136(70-75-164(281)282)241-190(306)146(98-165(283)284)249-180(296)133(67-72-161(275)276)235-169(285)112(9)229-157(270)101-225-174(290)145(97-156(213)269)251-194(310)153-55-36-87-263(153)203(319)148(93-119-60-64-123(268)65-61-119)253-199(315)167(110(5)6)257-185(301)129(49-26-30-79-210)243-198(314)168(111(7)8)259-196(312)155-57-38-85-261(155)201(317)139(53-34-83-223-207(218)219)244-178(294)130(51-32-81-221-205(214)215)237-177(293)128(48-25-29-78-209)236-176(292)127(47-24-28-77-208)232-158(271)103-227-197(313)166(109(3)4)258-195(311)154-56-37-84-260(154)200(316)138(50-27-31-80-211)233-159(272)102-226-173(289)143(95-120-99-224-126-46-23-22-45-124(120)126)247-179(295)131(52-33-82-222-206(216)217)238-187(303)142(90-115-39-16-13-17-40-115)246-189(305)144(96-121-100-220-107-228-121)248-181(297)134(68-73-162(277)278)239-184(300)137(76-88-322-12)242-192(308)151(106-266)256-188(304)141(245-172(288)125(212)104-264)91-118-58-62-122(267)63-59-118/h13-23,39-46,58-65,99-100,107-114,125,127-155,166-168,224,264-268H,24-38,47-57,66-98,101-106,208-212H2,1-12H3,(H2,213,269)(H,220,228)(H,225,290)(H,226,289)(H,227,313)(H,229,270)(H,230,291)(H,231,307)(H,232,271)(H,233,272)(H,234,286)(H,235,285)(H,236,292)(H,237,293)(H,238,303)(H,239,300)(H,240,302)(H,241,306)(H,242,308)(H,243,314)(H,244,294)(H,245,288)(H,246,305)(H,247,295)(H,248,297)(H,249,296)(H,250,309)(H,251,310)(H,252,287)(H,253,315)(H,254,298)(H,255,299)(H,256,304)(H,257,301)(H,258,311)(H,259,312)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,320,321)(H4,214,215,221)(H4,216,217,222)(H4,218,219,223)/t112-,113-,114-,125-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,166-,167-,168-/m0/s1	CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O	corticotrophinum	corticotrofina	Corticotropin	IDLFZVILOHSSID-OVLDLUHVSA-N	C207H308N56O58S	Adrenocorticotropic hormone		chebi:15841	chebi:25905		cas	9002-60-2;	;drugbank	DB01285;	;kegg	D00146	C02017;	;formula	C207H308N56O58S
chebi:67504				gordonoside P		C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)CC[C@@]7([C@H](O)C[C@@]65C)C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)O[C@@H]([C@@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	C59H94O28	1-O-[(3beta,16alpha)-3-{[6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranuronosyl]oxy}-16-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	LPBOZSLWWLQGRY-DLZLHNPUSA-N	1251.36090	InChI=1S/C59H94O28/c1-22-32(64)36(68)39(71)49(79-22)83-43-35(67)27(20-61)81-51(42(43)74)86-46-44(84-48-38(70)33(65)25(62)21-78-48)41(73)45(47(75)76)85-52(46)82-31-12-13-56(6)28(55(31,4)5)11-14-57(7)29(56)10-9-23-24-17-54(2,3)15-16-59(24,30(63)18-58(23,57)8)53(77)87-50-40(72)37(69)34(66)26(19-60)80-50/h9,22,24-46,48-52,60-74H,10-21H2,1-8H3,(H,75,76)/t22-,24-,25+,26+,27+,28-,29+,30+,31-,32-,33-,34+,35+,36+,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,48-,49-,50-,51-,52+,56-,57+,58+,59+/m0/s1		chebi:15341	chebi:33308		reaxys	21534298;	;formula	C59H94O28;	;pmid	21473609
chebi:99382				LSM-10761		UJZHWGMAKJZUOC-PUUDBQKBSA-N	C37H46N4O4	InChI=1S/C37H46N4O4/c1-25-21-41(26(2)23-42)37(44)35-34(30-18-12-13-19-31(30)40(35)6)29-17-11-10-16-28(29)24-45-33(25)22-39(5)36(43)32(38(3)4)20-27-14-8-7-9-15-27/h7-19,25-26,32-33,42H,20-24H2,1-6H3/t25-,26+,32+,33-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@H](CC4=CC=CC=C4)N(C)C)C5=CC=CC=C5N2C)[C@@H](C)CO	610.787				lincs	LSM-10761;	;formula	C37H46N4O4
chebi:9675				triazolealanine		alpha-Amino-1H-1,2,4-triazole-3-propanoic acid	3-(1H-1,2,4-triazol-3-yl)alanine	1,2,4-Triazolyl-3-alanine	InChI=1S/C5H8N4O2/c6-3(5(10)11)1-4-7-2-8-9-4/h2-3H,1,6H2,(H,10,11)(H,7,8,9)	1,2,4-Triazole-3-alanine	C5H8N4O2	3-(1,2,4-triazol-3-yl)alanine	156.14260	NC(Cc1nnc[nH]1)C(O)=O	CAPORZWUTKSILW-UHFFFAOYSA-N		chebi:83925		cas	10109-05-4;	;kegg	C11345;	;pmid	5339728;	;formula	C5H8N4O2
chebi:120301				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]-2-phenylacetamide		InChI=1S/C20H28N2O5/c23-14-18-17(21-19(24)12-15-4-2-1-3-5-15)7-6-16(27-18)13-20(25)22-8-10-26-11-9-22/h1-5,16-18,23H,6-14H2,(H,21,24)/t16-,17+,18+/m1/s1	C20H28N2O5	CLBFLRMDTNZFIM-SQNIBIBYSA-N	C1C[C@@H]([C@@H](O[C@H]1CC(=O)N2CCOCC2)CO)NC(=O)CC3=CC=CC=C3	376.447				lincs	LSM-31744;	;formula	C20H28N2O5
chebi:129906				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C31H41F3N4O5/c1-21-17-38(22(2)20-39)30(41)26-16-25(35-29(40)10-11-37-12-14-42-15-13-37)8-9-27(26)43-28(21)19-36(3)18-23-4-6-24(7-5-23)31(32,33)34/h4-9,16,21-22,28,39H,10-15,17-20H2,1-3H3,(H,35,40)/t21-,22+,28-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	C31H41F3N4O5	FBDVMTHRQHSDLA-RZIGYZOXSA-N	606.677				lincs	LSM-41457;	;formula	C31H41F3N4O5
chebi:126927				2-(dimethylamino)-N-ethyl-N-[[(2R,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]acetamide		CCN(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CC(=CC=C3)F)C(=O)CN(C)C	399.502	JFPSSIPVMNONBM-FUDKSRODSA-N	C23H30FN3O2	InChI=1S/C23H30FN3O2/c1-4-27(22(29)14-26(2)3)13-20-23(21(15-28)25-20)17-10-8-16(9-11-17)18-6-5-7-19(24)12-18/h5-12,20-21,23,25,28H,4,13-15H2,1-3H3/t20-,21-,23-/m0/s1				lincs	LSM-38490;	;formula	C23H30FN3O2
chebi:37820				buta-1,3-diyne		C#CC#C	HC#CC#CH	Biethynyl	1,3-Butadiyne	LLCSWKVOHICRDD-UHFFFAOYSA-N	C4H2	Diacetylene	buta-1,3-diyne	Biacetylene	InChI=1S/C4H2/c1-3-4-2/h1-2H	50.05868	Butadiyne		chebi:33651	chebi:73477		beilstein	1236317;	;cas	460-12-8;	;formula	C4H2
chebi:69624				Hypocrellol C		InChI=1S/C30H46O3/c1-26(2)23-10-9-22-21(28(23,5)15-14-24(26)31)13-17-29(6)20(12-16-30(22,29)7)19-8-11-25(33-18-19)27(3,4)32/h9,13,19-20,23,25,32H,8,10-12,14-18H2,1-7H3/t19-,20+,23-,25+,28+,29+,30-/m0/s1	[H][C@@]1(CC[C@@H](OC1)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C	C30H46O3	454.68440	LYCZIFKVUPIYTN-GGJBEOHYSA-N				pmid	21995505;	;formula	C30H46O3
chebi:84957				1,2-icosanediol		eicosane-1,2-diol	InChI=1S/C20H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21/h20-22H,2-19H2,1H3	1,2-dihydroxyicosane	C20H42O2	314.54630	CCCCCCCCCCCCCCCCCCC(O)CO	1,2-dihydroxyeicosane	KUWCMTFKTVOJID-UHFFFAOYSA-N	icosane-1,2-diol	1,2-eicosanediol				cas	39825-93-9;	;reaxys	1770406;	;formula	C20H42O2;	;lipid_maps_instance	LMFA05000076
chebi:126324				1-[(2S,3S)-1-[cyclopropyl(oxo)methyl]-2-(hydroxymethyl)-3-[4-(3-methylphenyl)phenyl]-1,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyethanone		434.528	C26H30N2O4	RSWMBKZIDGCISK-VWNXMTODSA-N	InChI=1S/C26H30N2O4/c1-17-4-3-5-21(12-17)18-6-8-19(9-7-18)24-22(13-29)28(25(31)20-10-11-20)26(24)15-27(16-26)23(30)14-32-2/h3-9,12,20,22,24,29H,10-11,13-16H2,1-2H3/t22-,24+/m1/s1	CC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@H](N(C34CN(C4)C(=O)COC)C(=O)C5CC5)CO				lincs	LSM-37890;	;formula	C26H30N2O4
chebi:93794				2-[hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-yl-1-cyclohexanone		CC1CCC(C(=O)C1C(C2=CC=C(C=C2)C3=CC=CC=C3)O)C(C)C	InChI=1S/C23H28O2/c1-15(2)20-14-9-16(3)21(23(20)25)22(24)19-12-10-18(11-13-19)17-7-5-4-6-8-17/h4-8,10-13,15-16,20-22,24H,9,14H2,1-3H3	JLBHTGXFDNZNJL-UHFFFAOYSA-N	336.468	C23H28O2				lincs	LSM-4313;	;formula	C23H28O2
chebi:121098				3-[(4-benzoyl-1-piperazinyl)-oxomethyl]-8-methoxy-1-benzopyran-2-one		InChI=1S/C22H20N2O5/c1-28-18-9-5-8-16-14-17(22(27)29-19(16)18)21(26)24-12-10-23(11-13-24)20(25)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3	OSSFBFDINVYCAT-UHFFFAOYSA-N	COC1=CC=CC2=C1OC(=O)C(=C2)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4	C22H20N2O5	392.405				lincs	LSM-32541;	;formula	C22H20N2O5
chebi:91802				30-ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone		1202.614	C62H111N11O12	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	PMATZTZNYRCHOR-UHFFFAOYSA-N	InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)		chebi:15841		lincs	LSM-1703;	;formula	C62H111N11O12
chebi:89328				5a-Tetrahydrocorticosterone		350.493	Allotetrahydrocorticosterone	1-[(1S,2S,5R,7S,10S,11S,14S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-hydroxyethan-1-one	RHQQHZQUAMFINJ-NZTKVECHSA-N	3a,11b,21-Trihydroxy-5a-pregnan-20-one	[C@H]1(CC[C@@]2([C@]3([C@H](C[C@@]4([C@H](CC[C@]4([C@@]3(CC[C@]2(C1)[H])[H])[H])C(CO)=O)C)O)[H])C)O	C21H34O4	InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13+,14-,15-,16+,17-,19+,20-,21-/m0/s1	3a,5a-Tetrahydrocorticosterone	5a-Pregnane-3a,11b,21-triol-20-one				cas	600-63-5;	;hmdb	HMDB00449;	;pmid	7473516	9812172	16597193	14643447;	;formula	C21H34O4
chebi:112515				(8R,9S)-9-[[cyclopentylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3CCCC3)[C@H](C)CO	421.578	InChI=1S/C22H39N5O3/c1-17-12-26(18(2)15-28)22(29)9-6-10-27-20(11-23-24-27)16-30-21(17)14-25(3)13-19-7-4-5-8-19/h11,17-19,21,28H,4-10,12-16H2,1-3H3/t17-,18-,21-/m1/s1	KPNJMWZAUKOQSY-DBXWQHBBSA-N	C22H39N5O3		chebi:24995		lincs	LSM-23925;	;formula	C22H39N5O3
chebi:113815				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	InChI=1S/C30H35N3O7S/c1-20-15-33(21(2)18-34)30(35)25-14-23(31-41(36,37)24-7-5-4-6-8-24)10-12-26(25)40-29(20)17-32(3)16-22-9-11-27-28(13-22)39-19-38-27/h4-14,20-21,29,31,34H,15-19H2,1-3H3/t20-,21+,29+/m1/s1	C30H35N3O7S	YPROYXXRHQGNKF-CGQTXMLISA-N	581.682		chebi:35358		lincs	LSM-25247;	;formula	C30H35N3O7S
chebi:9021				Sanggenon D		InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26-,33-,39?,40?/m1/s1	Sanggenon D	CC(C)=CCC12Oc3cc(O)c([C@@H]4C=C(C)C[C@@H]([C@H]4C(=O)c4ccc(O)cc4O)c4ccc(O)cc4O)c(O)c3C(=O)C1(O)Oc1cc(O)ccc21	XETHJOZXBVWLLM-ZGXWVFFRSA-N	708.708	C40H36O12				cas	81422-93-7;	;kegg	C09835;	;knapsack	C00001001;	;formula	C40H36O12
chebi:3872				Copalliferol B		WJBCPQVBWGTJNA-GUOLYAGMSA-N	InChI=1S/C42H32O9/c43-24-7-1-20(2-8-24)35-38(23-13-27(46)15-28(47)14-23)36(21-3-9-25(44)10-4-21)41-32-17-30(49)19-34(51)40(32)37(22-5-11-26(45)12-6-22)42(41)31-16-29(48)18-33(50)39(31)35/h1-19,35,37,41-51H/t35-,37+,41-,42+/m0/s1	C42H32O9	Oc1ccc(cc1)[C@H]1[C@@H]2[C@@H](c3cc(O)cc(O)c13)C(c1ccc(O)cc1)=C([C@H](c1ccc(O)cc1)c1c(O)cc(O)cc21)c1cc(O)cc(O)c1	Copalliferol B	680.700				cas	104380-52-1;	;kegg	C10252;	;knapsack	C00002876;	;formula	C42H32O9
chebi:74560				1-stearoyl-2-oleoyl-sn-glycero-3-phosphate(2-)		700.96590	InChI=1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37H,3-17,19,21-36H2,1-2H3,(H2,42,43,44)/p-2/b20-18-/t37-/m1/s1	HHMKVXGZZUOMHM-XZRWTQCASA-L	(2R)-3-(octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl phosphate	1-octadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate(2-)	C39H73O8P	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate	1-C18:0-2-C18:1(omega-9)-phosphatidate		chebi:58608		formula	C39H73O8P
chebi:104811				(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		ZQLCRBSTGDSWQO-CDLOMYRSSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	InChI=1S/C30H46N4O4/c1-22-18-34(23(2)21-35)30(36)27-17-26(32(4)5)10-11-28(27)38-24(3)9-7-8-16-37-29(22)20-33(6)19-25-12-14-31-15-13-25/h10-15,17,22-24,29,35H,7-9,16,18-21H2,1-6H3/t22-,23+,24-,29-/m1/s1	C30H46N4O4	526.712		chebi:24995		lincs	LSM-16174;	;formula	C30H46N4O4
chebi:4941				4-deoxyphorbol 12-acetate 13-(2Z,4E,6E)-deca-2,4,6-trienoate		C32H42O7	HZIPPZZEKIZPCY-PYANXVGJSA-N	[H][C@]12CC(CO)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(=O)\\C=C/C=C/C=C/CCC)[C@H](OC(C)=O)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O	InChI=1S/C32H42O7/c1-7-8-9-10-11-12-13-14-26(35)39-32-28(30(32,5)6)25-17-22(18-33)16-23-24(15-19(2)27(23)36)31(25,37)20(3)29(32)38-21(4)34/h9-15,17,20,23-25,28-29,33,37H,7-8,16,18H2,1-6H3/b10-9+,12-11+,14-13-/t20-,23+,24-,25+,28-,29-,31+,32-/m1/s1	Euphorbia factor Ti2	538.67168	(1aR,1bS,4aS,7aR,7bR,8R,9R,9aS)-9-acetoxy-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl (2Z,4E,6E)-deca-2,4,6-trienoate		chebi:37532		cas	64180-96-7;	;kegg	C09091;	;knapsack	C00003425;	;formula	C32H42O7
chebi:124005				4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C29H50N4O7S/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-28(35)12-10-15-31(4)5)13-14-26(25)40-23(3)11-8-9-16-39-27(21)19-32(6)41(7,37)38/h13-14,17,21-23,27,34H,8-12,15-16,18-20H2,1-7H3,(H,30,35)/t21-,22+,23-,27+/m0/s1	XJLXIOLTLBOFKC-NBCVKUGOSA-N	C29H50N4O7S	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C	598.797		chebi:24995		lincs	LSM-35447;	;formula	C29H50N4O7S
chebi:119862				N-(2,3-dimethylphenyl)-5-(2-fluorophenyl)-6H-1,3,4-thiadiazin-2-amine		GCYLOSBHOCQBTH-UHFFFAOYSA-N	C17H16FN3S	CC1=C(C(=CC=C1)NC2=NN=C(CS2)C3=CC=CC=C3F)C	313.394	InChI=1S/C17H16FN3S/c1-11-6-5-9-15(12(11)2)19-17-21-20-16(10-22-17)13-7-3-4-8-14(13)18/h3-9H,10H2,1-2H3,(H,19,21)				lincs	LSM-31306;	;formula	C17H16FN3S
chebi:19203				1H-pyrrole		divinyleneimine	monopyrrole	pyrrole	Pyrrol	InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H	67.08924	1-aza-2,4-cyclopentadiene	imidole	divinylenimine	KAESVJOAVNADME-UHFFFAOYSA-N	c1cc[nH]c1	1H-pyrrole	C4H5N		chebi:35556		cas	109-97-7;	;beilstein	1159;	;gmelin	1705;	;formula	C4H5N;	;pmid	1556177	2917974
chebi:80676				Deacetylcolchicine		C20H23NO5	HFPMXDMZJUJZBX-AWEZNQCLSA-N	357.40030	InChI=1S/C20H23NO5/c1-23-16-8-6-12-13(10-15(16)22)14(21)7-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12/h6,8-10,14H,5,7,21H2,1-4H3/t14-/m0/s1	COc1cc2CC[C@H](N)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC	Trimethylcolchicinic acid methyl ether		chebi:22160		cas	3476-50-4;	;kegg	C16712;	;formula	C20H23NO5
chebi:117825				N-[(3R,9R,10S)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4	C35H50N4O6	LKIIRWUIYHEPDR-ZQIYOYMASA-N	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h13-18,20,24-26,28,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26+,32-/m0/s1	622.796		chebi:24995		lincs	LSM-29274;	;formula	C35H50N4O6
chebi:39228				milbemycin A3		C31H44O7	[H][C@@]12C\\C=C(C)\\C[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@@H](C)O1)O2)[C@]34O	528.67686	milbemycin A3	InChI=1S/C31H44O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-28,32,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,27+,28+,30-,31+/m0/s1	ZLBGSRMUSVULIE-GSMJGMFJSA-N	(2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,6',8,19-pentamethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-2H,17H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-17-one		chebi:50345		beilstein	4282089;	;cas	51596-10-2;	;kegg	C18557;	;formula	C31H44O7
chebi:83717				1,2-dipalmitoleoyl-sn-glycero-3-phosphocholine		InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,38H,6-15,20-37H2,1-5H3/b18-16-,19-17-/t38-/m1/s1	PC(16:1/16:1)	dipalmitoleoyl-L-alpha-glycerophosphorylcholine	Phosphatidylcholine(16:1n7/16:1n7)	GPCho(16:1w7/16:1w7)	Phosphatidylcholine(16:1w7/16:1w7)	Phosphatidylcholine(16:1/16:1)	Phosphatidylcholine(32:2)	(2R)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate	GPCho(32:2)	PC(32:2)	L-Dipalmitoleoyllecithin	1,2-di-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine	GPWHCUUIQMGELX-VHQDNGOZSA-N	CCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCC	PC 16:1(9Z)/16:1(9Z)	1,2-Dipalmitoleoyl-sn-glycero-3-phosphorylcholine	730.00710	PC(16:1w7/16:1w7)	PC(16:1n7/16:1n7)	GPCho(16:1n7/16:1n7)	C40H76NO8P	GPCho(16:1/16:1)	PC(16:1(9Z)/16:1(9Z))		chebi:66848		hmdb	HMDB08002;	;reaxys	3816721;	;formula	C40H76NO8P;	;lipid_maps_instance	LMGP01010684
chebi:52375				episteryl oleate		WXTXUXMQBSJEQW-PIJZSGCZSA-N	[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\\C=C/CCCCCCCC	5alpha-ergosta-7,24(28)-dien-3beta-yl (9Z)-octadec-9-enoate	C46H78O2	663.11030	InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,27,35,37-39,41-43H,4,8-14,17-26,28-34H2,1-3,5-7H3/b16-15-/t37-,38+,39+,41-,42+,43+,45+,46-/m1/s1		chebi:52393		formula	C46H78O2
chebi:28886		chebi:49729	chebi:20436	chebi:10628		p-mercuribenzoic acid		321.70340	MERCURIBENZOIC ACID	InChI=1S/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);	C7H5HgO2	(4-carboxyphenyl)mercury	FVFZSVRSDNUCGG-UHFFFAOYSA-N	OC(=O)c1ccc([Hg])cc1	4-mercuribenzoic acid		chebi:25194		pdbechem	MBO;	;formula	321.70340	C7H5HgO2
chebi:47381		chebi:47380	chebi:4507		diclofenac		diclofenac	diclofenac acid	OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl	{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid	2-((2,6-dichlorophenyl)amino)benzeneacetic acid	Diclofenac	C16H13Cl2NO4	diclofenaco	296.14900	InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)	2-[(2,6-dichlorophenyl)amino]benzeneacetic acid	diclofenacum	DCOPUUMXTXDBNB-UHFFFAOYSA-N	[2-(2,6-dichloroanilino)phenyl]acetic acid		chebi:33709	chebi:23697	chebi:25384		wikipedia	Diclofenac;	;lincs	LSM-2160;	;kegg	D07816	C01690;	;formula	C16H13Cl2NO4	296.14900;	;cas	15307-86-5;	;patent	US3558690	NL6604752;	;pdbechem	DIF;	;reaxys	2146636;	;beilstein	2146636;	;hmdb	HMDB14724;	;drugbank	DB00586;	;pmid	23777257	7838674	1502708	11322639
chebi:113508				(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		430.545	InChI=1S/C22H34N6O3/c1-17-11-28(18(2)15-29)22(30)5-4-10-27-13-20(24-25-27)16-31-21(17)14-26(3)12-19-6-8-23-9-7-19/h6-9,13,17-18,21,29H,4-5,10-12,14-16H2,1-3H3/t17-,18-,21+/m0/s1	QXBLKCOAOVMUQM-BBTUJRGHSA-N	C22H34N6O3	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=NC=C3)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-24915;	;formula	C22H34N6O3
chebi:63986				eoxin E4		EXE4	439.60900	JLJNENVYAVKECZ-HRXVJLLUSA-N	CCCCC[C@H](O)[C@H](SC[C@H](N)C(O)=O)\\C=C\\C=C\\C=C/C\\C=C/CCCC(O)=O	(5Z,8Z,10E,12E,14R,15S)-14-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-15-hydroxyicosa-5,8,10,12-tetraenoic acid	14,15-LTE4	S-[(6S,7R,8E,10E,12Z,15Z)-19-carboxy-6-hydroxynonadeca-8,10,12,15-tetraen-7-yl]-L-cysteine	InChI=1S/C23H37NO5S/c1-2-3-12-15-20(25)21(30-18-19(24)23(28)29)16-13-10-8-6-4-5-7-9-11-14-17-22(26)27/h4,6-10,13,16,19-21,25H,2-3,5,11-12,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b6-4-,9-7-,10-8+,16-13+/t19-,20-,21+/m0/s1	14,15-Leukotriene E4	15S-hydroxy,14R-(S-cysteinyl)-5Z,8Z,10E,12E-eicosatetraenoic acid	C23H37NO5S		chebi:25029		patent	WO2008001079	US2009247634;	;reaxys	19521974;	;formula	C23H37NO5S;	;lipid_maps_instance	LMFA03020033
chebi:117097				4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione		VFXXQDUIKBULRC-UHFFFAOYSA-N	C12H17N3S2	InChI=1S/C12H17N3S2/c1-2-3-4-5-8-15-11(13-14-12(15)16)10-7-6-9-17-10/h6-7,9H,2-5,8H2,1H3,(H,14,16)	267.416	CCCCCCN1C(=NNC1=S)C2=CC=CS2				lincs	LSM-28544;	;formula	C12H17N3S2
chebi:73096				divinyl chlorophyll b(1-)		InChI=1S/C55H68N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12-13,25,27-33,36,40H,1-2,14-24,26H2,3-11H3,(H-,56,57,58,59,60,62);/q-2;+2/p-1/b34-25+;/t32-,33-,36+,40+;/m1./s1	COC(=O)[C-]1C(=O)c2c(C)c3C=C4C(C=C)=C(C=O)C5=[N+]4[Mg--]46n3c2C1=C1[C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61	[methyl (3S,4S)-13-formyl-4,8,18-trimethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-9,14-divinylphorbine-21-carboxylatato(3-)-kappa(4)N(23),N(24),N(25),N(26)]magnesate(1-)	divinyl chlorophyll b	904.44870	XCSMCRBINIVJRP-YKKLGNEQSA-M	C55H67MgN4O6				pmid	20484022;	;formula	C55H67MgN4O6
chebi:27035				trans,trans-muconate		trans,trans-2,4-hexadienedioic acid	140.09356	[O-]C(=O)\\C=C\\C=C\\C([O-])=O	C6H4O4	(2E,4E)-hexa-2,4-dienedioate	InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1+,4-2+	(E,E)-muconate	trans,trans-Buta-1,3-diene-1,4-dicarboxylate	TXXHDPDFNKHHGW-ZPUQHVIOSA-L		chebi:36157	chebi:28965		reaxys	5330368;	;formula	C6H4O4
chebi:53731				remazole black-GR		C26H21N5Na4O19S6	[Na+].[Na+].[Na+].[Na+].Nc1c(\\N=N\\c2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2cc(c(\\N=N\\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O	tetrasodium 4-amino-5-hydroxy-3,6-bis[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2,7-disulfonate	InChI=1S/C26H25N5O19S6.4Na/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48;;;;/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4/b30-28+,31-29+;;;;	Reactive Black 5	HFIYIRIMGZMCPC-YOLJWEMLSA-J	991.81600	Remazol Black GF	Remazol black B				beilstein	8184406;	;kegg	C16001;	;formula	C26H21N5Na4O19S6;	;cas	17095-24-8;	;pmid	9819302	11696055	23982200	22945656	23579846	24435205;	;reaxys	8184406
chebi:107138				[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-propan-2-ylphenyl)-4-quinolinyl]methanone		InChI=1S/C24H21F4N3O2/c1-13(2)14-7-9-15(10-8-14)19-11-17(16-5-3-4-6-18(16)29-19)22(32)31-24(33,23(27)28)12-20(30-31)21(25)26/h3-11,13,21,23,33H,12H2,1-2H3	459.437	CC(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4C(CC(=N4)C(F)F)(C(F)F)O	C24H21F4N3O2	HSJCLUDQCDKMOW-UHFFFAOYSA-N				lincs	LSM-18492;	;formula	C24H21F4N3O2
chebi:76082				(2S,3R)-cis-caftaric acid		312.22900	(2S,3R)-2-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid	SWGKAHCIOQPKFW-ADAMHKFESA-N	InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2-/t10-,11+/m1/s1	(2S,3R)-cis-caffeoyl tartaric acid	cis-caftaric acid	O[C@H]([C@H](OC(=O)\\C=C/c1ccc(O)c(O)c1)C(O)=O)C(O)=O	C13H12O9		chebi:35692	chebi:63440	chebi:36087		reaxys	11155682;	;formula	C13H12O9
chebi:70604				(-)-3-O-palmitoylloliolide		[(6S,7aR)-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-1-benzofuran-6-yl]hexadecanoate	434.65170	TUSWWSUBXAJODB-WXVAWEFUSA-N	C27H46O4	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C)(C)C2=CC(=O)O[C@]2(C)C1	InChI=1S/C27H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)30-22-20-26(2,3)23-19-25(29)31-27(23,4)21-22/h19,22H,5-18,20-21H2,1-4H3/t22-,27+/m0/s1				pmid	20968296;	;formula	C27H46O4
chebi:76842				vancomycin(1+)		1450.26100	C66H76Cl2N9O24	MYPYJXKWCTUITO-LYRMYLQWSA-O	InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p+1/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1	vancomycin	C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@H](O)[C@H](C)O1)c(Cl)c2				formula	C66H76Cl2N9O24
chebi:46348				5-aminopyrimidine-2,4(1H,3H)-dione		BISHACNKZIBDFM-UHFFFAOYSA-N	InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)	127.10152	5-aminopyrimidine-2,4(1H,3H)-dione	5-AMINO-1H-PYRIMIDINE-2,4-DIONE	C4H5N3O2	[H]N([H])c1c([H])n([H])c(=O)n([H])c1=O				pdbechem	WBU;	;formula	C4H5N3O2
chebi:98800				N-[(1R,3S,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C1CN(CC2=CC=CC=C21)C(=O)C[C@@H]3C[C@@H]4[C@H]([C@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)C6=CC7=C(C=C6)OCO7	C31H30N2O7	InChI=1S/C31H30N2O7/c34-16-28-30-24(13-22(39-28)14-29(35)33-10-9-18-3-1-2-4-20(18)15-33)23-12-21(6-8-25(23)40-30)32-31(36)19-5-7-26-27(11-19)38-17-37-26/h1-8,11-12,22,24,28,30,34H,9-10,13-17H2,(H,32,36)/t22-,24-,28+,30+/m0/s1	542.580	DMKXNQOLMYQXCN-XQBMNTQMSA-N				lincs	LSM-10179;	;formula	C31H30N2O7
chebi:17769		chebi:11960	chebi:20316	chebi:1785		4-aminobutanal		4-Aminobutanal	87.12040	4-aminobutanal	4-Aminobutyraldehyde	C4H9NO	Butyraldehyde, 4-amino-	[H]C(=O)CCCN	4-amino-butyraldehyde	InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2	DZQLQEYLEYWJIB-UHFFFAOYSA-N		chebi:22497		kegg	C00555;	;knapsack	C00019656;	;formula	C4H9NO
chebi:50666				tricarboxylic acid triamide		tricarboxylic acid triamide	tricarboxylic acid triamides		chebi:50665		
chebi:81382				Rindoside		CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC[C@@]3(O)[C@H]2C=C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)c1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O	C35H42O21	798.69540	InChI=1S/C35H42O21/c1-5-18-32(49-12-19-31(45)47-10-9-35(18,19)46)56-34-29(51-16(4)39)28(50-15(3)38)27(22(54-34)13-48-14(2)37)55-30(44)17-7-6-8-20(23(17)40)52-33-26(43)25(42)24(41)21(11-36)53-33/h5-8,12,18,21-22,24-29,32-34,36,40-43,46H,1,9-11,13H2,2-4H3/t18-,21+,22+,24+,25-,26+,27+,28-,29+,32-,33+,34-,35+/m0/s1	XINNQYBYFFJBAM-OBOKACSWSA-N				kegg	C17919;	;formula	C35H42O21
chebi:126493				(1S,2aR,8bR)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-(4-oxanylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		C1COCCC1CN2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@H]2CO)C(=O)NC5=CC(=CC=C5)Cl	InChI=1S/C24H28ClN3O3/c25-17-4-3-5-18(12-17)26-24(30)28-14-21-23(19-6-1-2-7-20(19)28)22(15-29)27(21)13-16-8-10-31-11-9-16/h1-7,12,16,21-23,29H,8-11,13-15H2,(H,26,30)/t21-,22+,23+/m0/s1	441.951	SNUUNLITQQJOCW-YTFSRNRJSA-N	C24H28ClN3O3				lincs	LSM-38057;	;formula	C24H28ClN3O3
chebi:34407				4-Hexyloxyphenol		InChI=1S/C12H18O2/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9,13H,2-5,10H2,1H3	4-Hexyloxyphenol	CCCCCCOc1ccc(O)cc1	194.271	XIIIHRLCKLSYNH-UHFFFAOYSA-N	C12H18O2		chebi:35618		cas	18979-55-0;	;kegg	C14305;	;formula	C12H18O2
chebi:31683				I-123 BMIPP		NPCIWINHUDIWAV-NSYCNWAXSA-N	C22H35IO2	I-123-beta-methyl-p-iodophenyl-methylpentadecanoic acid	123I-15-(p-iodophenyl)-3-R,S-methylpentadecanoic acid	InChI=1S/C22H35IO2/c1-19(18-22(24)25)12-10-8-6-4-2-3-5-7-9-11-13-20-14-16-21(23)17-15-20/h14-17,19H,2-13,18H2,1H3,(H,24,25)/i23-4	CC(CCCCCCCCCCCCc1ccc([123I])cc1)CC(O)=O	I-123 BMIPP	458.417		chebi:15904		cas	123748-56-1;	;kegg	D06608	C13426;	;knapsack	C00028008;	;formula	C22H35IO2
chebi:76376				dT15		5'-T15-3'	ZDAMSCLJLJVJHR-MUWCNIOGSA-N	DNA T15	C150H196N30O103P14	T15	5'-d(TpTpTpTpTpTpTpTpTpTpTpTpTpTpT)-3'	4500.93310	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O	InChI=1S/C150H196N30O103P14/c1-61-31-166(136(198)151-121(61)183)106-16-76(182)92(256-106)47-241-284(213,214)271-78-18-108(168-33-63(3)123(185)153-138(168)200)258-94(78)49-243-286(217,218)273-80-20-110(170-35-65(5)125(187)155-140(170)202)260-96(80)51-245-288(221,222)275-82-22-112(172-37-67(7)127(189)157-142(172)204)262-98(82)53-247-290(225,226)277-84-24-114(174-39-69(9)129(191)159-144(174)206)264-100(84)55-249-292(229,230)279-86-26-116(176-41-71(11)131(193)161-146(176)208)266-102(86)57-251-294(233,234)281-88-28-118(178-43-73(13)133(195)163-148(178)210)268-104(88)59-253-296(237,238)283-90-30-120(180-45-75(15)135(197)165-150(180)212)269-105(90)60-254-297(239,240)282-89-29-119(179-44-74(14)134(196)164-149(179)211)267-103(89)58-252-295(235,236)280-87-27-117(177-42-72(12)132(194)162-147(177)209)265-101(87)56-250-293(231,232)278-85-25-115(175-40-70(10)130(192)160-145(175)207)263-99(85)54-248-291(227,228)276-83-23-113(173-38-68(8)128(190)158-143(173)205)261-97(83)52-246-289(223,224)274-81-21-111(171-36-66(6)126(188)156-141(171)203)259-95(81)50-244-287(219,220)272-79-19-109(169-34-64(4)124(186)154-139(169)201)257-93(79)48-242-285(215,216)270-77-17-107(255-91(77)46-181)167-32-62(2)122(184)152-137(167)199/h31-45,76-120,181-182H,16-30,46-60H2,1-15H3,(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,151,183,198)(H,152,184,199)(H,153,185,200)(H,154,186,201)(H,155,187,202)(H,156,188,203)(H,157,189,204)(H,158,190,205)(H,159,191,206)(H,160,192,207)(H,161,193,208)(H,162,194,209)(H,163,195,210)(H,164,196,211)(H,165,197,212)/t76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+/m0/s1	5'-d(TTTTTTTTTTTTTTT)-3'	thymidine15				pmid	3771789;	;formula	C150H196N30O103P14
chebi:65356				abacopterin C		C24H28O9	BVWNFYIRLQDZHV-QSNPKDTKSA-N	(2S,7aS,9R,10S,11S,11aR,12aS)-9-(hydroxymethyl)-2-(4-methoxyphenyl)-4,6-dimethyl-1,9,10,11,11a,12a-hexahydro-2H,7aH-pyrano[2',3':2,3][1,4]dioxepino[5,6,7-de]chromene-5,10,11-triol	[H][C@@]12C[C@H](Oc3c(C)c(O)c(C)c(O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@@]4([H])O1)c23)c1ccc(OC)cc1	InChI=1S/C24H28O9/c1-10-18(26)11(2)22-17-15(31-23-20(28)19(27)16(9-25)32-24(23)33-22)8-14(30-21(10)17)12-4-6-13(29-3)7-5-12/h4-7,14-16,19-20,23-28H,8-9H2,1-3H3/t14-,15-,16+,19+,20-,23+,24-/m0/s1	460.47370		chebi:36468		reaxys	11212419;	;formula	C24H28O9;	;pmid	16499328
chebi:64675				2,6-dioxo-6-phenylhexa-3-enoate(1-)		[H]C(CC(=O)c1ccccc1)=CC(=O)C([O-])=O	QPGAZPBFRAAJBD-UHFFFAOYSA-M	2,6-dioxo-6-phenylhexa-3-enoate	217.19750	InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/p-1	C12H9O4		chebi:35979		metacyc	CPD-613;	;formula	C12H9O4
chebi:121749				LSM-33192		C=CCNC1=[NH+]C=NC2=C1NC3=CC=CC=C32	IIZRBYYJFUQYHY-UHFFFAOYSA-O	InChI=1S/C13H12N4/c1-2-7-14-13-12-11(15-8-16-13)9-5-3-4-6-10(9)17-12/h2-6,8,17H,1,7H2,(H,14,15,16)/p+1	225.270	C13H13N4				lincs	LSM-33192;	;formula	C13H13N4
chebi:58736				(S)-5-oxo-2,5-dihydro-2-furylacetate		[O-]C(=O)C[C@@H]1OC(=O)C=C1	InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1/t4-/m1/s1	141.10150	(+)-muconolactone	HPEKPJGPWNSAAV-SCSAIBSYSA-M	[(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetate	C6H5O4		chebi:35976		formula	C6H5O4
chebi:53577				pyrimidin-2-ol		pyrimidin-2-ol	Pyridiminol	C4H4N2O	2-pyridiminol	96.08740	VTGOHKSTWXHQJK-UHFFFAOYSA-N	Oc1ncccn1	InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)	2-hydroxypyrimidine				cas	55949-38-7;	;pmid	3243082	3654008	15439061	11765140	8908363	2954926	4051501;	;formula	C4H4N2O;	;reaxys	742005
chebi:71617				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S		Neu5Acalpha2-3Galbeta1-4[6OSO3]GlcNAcbeta	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	QGPPPQOFIQXQES-SDJLXEQRSA-N	754.66600	Neu5Aca2-3Galb1-4(6S)GlcNAcb	C25H42N2O22S	InChI=1S/C25H42N2O22S/c1-7(30)26-13-9(32)3-25(24(39)40,48-20(13)15(34)10(33)4-28)49-21-16(35)11(5-29)46-23(18(21)37)47-19-12(6-44-50(41,42)43)45-22(38)14(17(19)36)27-8(2)31/h9-23,28-29,32-38H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,39,40)(H,41,42,43)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22+,23-,25-/m0/s1	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose	N-acetyl-alpha-D-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-6-O-sulfo-beta-D-glucosamine	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc6S		chebi:37909		pmid	19443021	25568069;	;formula	C25H42N2O22S
chebi:100369				N-[(5S,6S,9S)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		499.686	ZYUAJIZJWFLNII-NOMHHCBYSA-N	InChI=1S/C29H45N3O4/c1-20-16-32(17-22-9-6-5-7-10-22)21(2)19-36-26-15-24(30-28(33)23-11-8-12-23)13-14-25(26)29(34)31(3)18-27(20)35-4/h13-15,20-23,27H,5-12,16-19H2,1-4H3,(H,30,33)/t20-,21-,27+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4CCCCC4	C29H45N3O4		chebi:24995		lincs	LSM-11744;	;formula	C29H45N3O4
chebi:34265				2-Carboxy-2-hydroxy-8-carboxychromene		2-Carboxy-2-hydroxy-8-carboxychromene	C11H8O6	236.178	InChI=1S/C11H8O6/c12-9(13)7-3-1-2-6-4-5-11(16,10(14)15)17-8(6)7/h1-5,16H,(H,12,13)(H,14,15)	OC(=O)c1cccc2C=CC(O)(Oc12)C(O)=O	QTUUVCOZQOTVCR-UHFFFAOYSA-N				kegg	C14094;	;formula	C11H8O6
chebi:73035				cis-pterocarpan		(+/-)-pterocarpan		chebi:73033		
chebi:5277				gardenoside		InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9+,10-,11+,12-,13+,15+,16-,17-/m0/s1	XJMPAUZQVRGFRE-HPWCAOHFSA-N	C17H24O11	methyl (1R,4aR,7R,7aR)-1-(beta-D-glucopyranosyloxy)-7-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate	[H][C@@]12C=C[C@](O)(CO)[C@]1([H])[C@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	404.36590		chebi:51702	chebi:25248	chebi:22798	chebi:26878		cas	24512-62-7;	;kegg	C09779;	;knapsack	C00003081;	;formula	C17H24O11
chebi:109560				N-(3-chloro-2-methylphenyl)-2-[3-(dimethylsulfamoyl)anilino]acetamide		InChI=1S/C17H20ClN3O3S/c1-12-15(18)8-5-9-16(12)20-17(22)11-19-13-6-4-7-14(10-13)25(23,24)21(2)3/h4-10,19H,11H2,1-3H3,(H,20,22)	CC1=C(C=CC=C1Cl)NC(=O)CNC2=CC(=CC=C2)S(=O)(=O)N(C)C	MJJYGENADAVXIB-UHFFFAOYSA-N	C17H20ClN3O3S	381.879		chebi:22475		lincs	LSM-20988;	;formula	C17H20ClN3O3S
chebi:53389				poly(3-hydroxybutyrate)		poly-3-hydroxybutyrate	poly-3-hydroxy butyrate	3-Hydroxybutanoic acid homopolymer	(C4H6O2)n	P3HB	Poly(3-hydroxybutyrate)	Poly-beta-hydroxybutyrate	poly[oxy(1-methyl-3-oxopropane-1,3-diyl)]	poly(3-hydroxy butyrate)				beilstein	8477473	8675352	8196127;	;cas	26063-00-3;	;formula	(C4H6O2)n
chebi:82311				Dibenz[a,j]acridine		InChI=1S/C21H13N/c1-3-7-16-14(5-1)9-11-20-18(16)13-19-17-8-4-2-6-15(17)10-12-21(19)22-20/h1-13H	ANUCHZVCBDOPOX-UHFFFAOYSA-N	c1ccc2c(c1)ccc1nc3ccc4ccccc4c3cc21	279.33460	C21H13N				cas	224-42-0;	;kegg	C19220;	;formula	C21H13N
chebi:93226				6-[(2,4-difluorophenyl)methyl]-2,4-dimethyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone		WPYJTJIDVZJTNR-UHFFFAOYSA-N	C17H13F2N3OS	345.368	InChI=1S/C17H13F2N3OS/c1-9-5-14-16(24-9)12-7-20-22(17(23)15(12)21(14)2)8-10-3-4-11(18)6-13(10)19/h3-7H,8H2,1-2H3	CC1=CC2=C(S1)C3=C(N2C)C(=O)N(N=C3)CC4=C(C=C(C=C4)F)F				lincs	LSM-3562;	;formula	C17H13F2N3OS
chebi:80984				4-Methylthiobutylthiohydroximate		C5H11NOS2	LQVOUPXXRIMQIM-UHFFFAOYSA-N	CSCCC\\C(S)=N\\O	165.27700	InChI=1S/C5H11NOS2/c1-9-4-2-3-5(8)6-7/h7H,2-4H2,1H3,(H,6,8)				kegg	C17243;	;formula	C5H11NOS2
chebi:81033				Clavamycin D		InChI=1S/C13H21N3O6/c1-5(2)9(14)12(19)15-10(13(20)21)11(18)6-4-16-7(17)3-8(16)22-6/h5-6,8-11,18H,3-4,14H2,1-2H3,(H,15,19)(H,20,21)/t6-,8+,9+,10+,11?/m1/s1	CC(C)[C@H](N)C(=O)N[C@@H](C(O)[C@H]1CN2[C@H](CC2=O)O1)C(O)=O	C13H21N3O6	315.32230	KGXPMPMWKPHJBD-BIWGYIBDSA-N		chebi:16670		cas	103059-95-6;	;kegg	C17364;	;formula	C13H21N3O6
chebi:102059				N-[(2R,4aS,12aS)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide		BYJFOJVMGKORHN-JCTONOIOSA-N	497.560	InChI=1S/C27H32FN3O5/c1-3-5-25(32)30-19-8-11-23-21(13-19)27(34)31(2)22-10-9-20(36-24(22)16-35-23)14-26(33)29-15-17-6-4-7-18(28)12-17/h4,6-8,11-13,20,22,24H,3,5,9-10,14-16H2,1-2H3,(H,29,33)(H,30,32)/t20-,22+,24-/m1/s1	C27H32FN3O5	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@@H](O3)CC(=O)NCC4=CC(=CC=C4)F)N(C2=O)C				lincs	LSM-13419;	;formula	C27H32FN3O5
chebi:112834				4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione		InChI=1S/C17H15N3O3S/c1-21-13-5-2-11(3-6-13)16-18-19-17(24)20(16)12-4-7-14-15(10-12)23-9-8-22-14/h2-7,10H,8-9H2,1H3,(H,19,24)	COC1=CC=C(C=C1)C2=NNC(=S)N2C3=CC4=C(C=C3)OCCO4	C17H15N3O3S	XRILWMTYPAJTEF-UHFFFAOYSA-N	341.386				lincs	LSM-24244;	;formula	C17H15N3O3S
chebi:38267				boronic acid		boronic acid	BH3O2	[H]OB([H])O[H]	InChI=1S/BH3O2/c2-1-3/h1-3H	45.83362	BH(OH)2	hydridodihydroxidoboron	ZADPBFCGQRWHPN-UHFFFAOYSA-N	dihydroxyborane		chebi:38269		cas	13780-71-7;	;gmelin	141308;	;reaxys	11573126;	;formula	BH3O2
chebi:116950				N-[(1-ethyl-2-oxo-6-benzo[cd]indolyl)sulfonyl]-N-(4-methoxyphenyl)-3-pyridinecarboxamide		InChI=1S/C26H21N3O5S/c1-3-28-22-13-14-23(20-7-4-8-21(24(20)22)26(28)31)35(32,33)29(18-9-11-19(34-2)12-10-18)25(30)17-6-5-15-27-16-17/h4-16H,3H2,1-2H3	CCN1C2=C3C(=C(C=C2)S(=O)(=O)N(C4=CC=C(C=C4)OC)C(=O)C5=CN=CC=C5)C=CC=C3C1=O	487.529	C26H21N3O5S	YXFFAZSPDIXFRC-UHFFFAOYSA-N				lincs	LSM-28399;	;formula	C26H21N3O5S
chebi:121543				7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-(propan-2-ylthio)purine-2,6-dione		CC1=CC=CC=C1OCC(CN2C3=C(N=C2SC(C)C)N(C(=O)NC3=O)C)O	C19H24N4O4S	InChI=1S/C19H24N4O4S/c1-11(2)28-19-20-16-15(17(25)21-18(26)22(16)4)23(19)9-13(24)10-27-14-8-6-5-7-12(14)3/h5-8,11,13,24H,9-10H2,1-4H3,(H,21,25,26)	404.485	NVQSEQBVUMYANE-UHFFFAOYSA-N				lincs	LSM-32986;	;formula	C19H24N4O4S
chebi:8341				Portulacaxanthin II		InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,20-21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b11-5-,19-6-/t13-,15-/m0/s1	C18H18N2O7	MBFJCQLVRQZZOV-MRHCINOSSA-N	Portulacaxanthin II	(4E)-4-[(2E)-2-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid	Tyrosine-betaxanthin	374.345	OC(=O)[C@H](Cc1ccc(O)cc1)\\N=C/C=C1C[C@H](NC(=C\\1)C(O)=O)C(O)=O		chebi:25384		kegg	C08565;	;hmdb	HMDB12281;	;formula	C18H18N2O7;	;cas	135545-98-1;	;pmid	22624806;	;knapsack	C00001604;	;metacyc	CPD-8670
chebi:121716				2-[2-oxo-6-(1-pyrrolidinylsulfonyl)-1,3-benzoxazol-3-yl]-N-(1-phenylethyl)acetamide		XSOKSTPLSIIAJS-UHFFFAOYSA-N	429.491	InChI=1S/C21H23N3O5S/c1-15(16-7-3-2-4-8-16)22-20(25)14-24-18-10-9-17(13-19(18)29-21(24)26)30(27,28)23-11-5-6-12-23/h2-4,7-10,13,15H,5-6,11-12,14H2,1H3,(H,22,25)	CC(C1=CC=CC=C1)NC(=O)CN2C3=C(C=C(C=C3)S(=O)(=O)N4CCCC4)OC2=O	C21H23N3O5S				lincs	LSM-33159;	;formula	C21H23N3O5S
chebi:122118				N-[2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethenyl]-4-morpholinecarboxamide		ITFFQBXHYNFEIP-UHFFFAOYSA-N	CC1=C(C=C(C=C1)C(=C(Cl)Cl)NC(=O)N2CCOCC2)F	InChI=1S/C14H15Cl2FN2O2/c1-9-2-3-10(8-11(9)17)12(13(15)16)18-14(20)19-4-6-21-7-5-19/h2-3,8H,4-7H2,1H3,(H,18,20)	C14H15Cl2FN2O2	333.186				lincs	LSM-33561;	;formula	C14H15Cl2FN2O2
chebi:74241				phosphatidylinositol 38:5(1-)		O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	PI 38:5	C47H80O13P	PI(38:5)	phosphatidylinositol(38:5)		chebi:57880		formula	C47H80O13P
chebi:45966				2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethylidene)-4-methyl-2,3-dihydro-1,3-thiazol-5-yl]ethyl trihydrogen diphosphate		2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethylidene)-4-methyl-2,3-dihydro-1,3-thiazol-5-yl]ethyl trihydrogen diphosphate	484.35956	2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-2-(1,2-dihydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl trihydrogen diphosphate	[H]O\\C(=C1\\SC(=C(N1C([H])([H])c1c([H])nc(nc1N([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])O[P@@](=O)(O[H])OP(=O)(O[H])O[H])C([H])([H])O[H]	LXZUEFPJZTWGEL-SDNWHVSQSA-N	InChI=1S/C14H22N4O9P2S/c1-8-12(3-4-26-29(24,25)27-28(21,22)23)30-14(11(20)7-19)18(8)6-10-5-16-9(2)17-13(10)15/h5,19-20H,3-4,6-7H2,1-2H3,(H,24,25)(H2,15,16,17)(H2,21,22,23)/b14-11+	C14H22N4O9P2S				pdbechem	THD;	;formula	C14H22N4O9P2S
chebi:124578				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		TULYPDHKYFINOR-WYEJZRMESA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	480.600	InChI=1S/C27H36N4O4/c1-18-14-31(19(2)17-32)26(33)13-22-12-23(29-27(34)21-4-5-21)6-7-24(22)35-25(18)16-30(3)15-20-8-10-28-11-9-20/h6-12,18-19,21,25,32H,4-5,13-17H2,1-3H3,(H,29,34)/t18-,19+,25+/m1/s1	C27H36N4O4				lincs	LSM-36020;	;formula	C27H36N4O4
chebi:72472				alpha-Neup5,9Ac2-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		N,9-O-diacetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	C27H44N2O20	5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-Neu5,9Ac2-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc	CQJCWCSUDWYBDG-BJHNEYRISA-N	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O	NeuAc(9Ac)alpha2-3Galbeta1-4GlcNAcbeta	716.63970	InChI=1S/C27H44N2O20/c1-8(32)28-15-11(35)4-27(26(42)43,48-22(15)17(37)12(36)7-44-10(3)34)49-23-18(38)13(5-30)46-25(20(23)40)47-21-14(6-31)45-24(41)16(19(21)39)29-9(2)33/h11-25,30-31,35-41H,4-7H2,1-3H3,(H,28,32)(H,29,33)(H,42,43)/t11-,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23-,24+,25-,27-/m0/s1				pmid	19443021;	;formula	C27H44N2O20
chebi:5325				Gentisyl alcohol		InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2	C7H8O3	2,5-Dihydroxybenzyl alcohol	Gentisyl alcohol	PUZSUVGRVHEUQO-UHFFFAOYSA-N	OCc1cc(O)ccc1O	140.137				cas	495-08-9;	;kegg	C10792;	;knapsack	C00002649;	;formula	C7H8O3
chebi:31612				Floctafenine		C20H17F3N2O4	Floctafenine				cas	23779-99-9;	;kegg	D01267;	;formula	C20H17F3N2O4
chebi:61052				disodium 6-O-sulfonato-beta-D-glucosyl-(1->3)-[6-O-sulfonato-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine		FBWQYROMSQCSTM-XTBFJDAWSA-L	Na2 6-O-O3S-beta-D-Glc-(1->3)-[6-O-O3S-beta-D-Glc-(1->3)-beta-D-GlcNAc-(1->6)]-beta-D-GalNAc	[Na+].[Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O	disodium 6-O-sulfonato-beta-D-glucopyranosyl-(1->3)-[6-O-sulfonato-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-galactopyranose	InChI=1S/C28H48N2O27S2.2Na/c1-7(32)29-13-23(56-27-21(40)19(38)15(34)11(54-27)5-50-58(43,44)45)18(37)10(52-25(13)42)4-49-26-14(30-8(2)33)24(17(36)9(3-31)53-26)57-28-22(41)20(39)16(35)12(55-28)6-51-59(46,47)48;;/h9-28,31,34-42H,3-6H2,1-2H3,(H,29,32)(H,30,33)(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+;;/m1../s1	C28H46N2Na2O27S2	952.77200				pmid	16164415;	;formula	C28H46N2Na2O27S2
chebi:116752				1-[(4-fluorophenyl)-oxomethyl]-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]-2-azepanone		CC1=CC2=NN=C(N2C3=CC=CC=C13)SC4CCCCN(C4=O)C(=O)C5=CC=C(C=C5)F	InChI=1S/C24H21FN4O2S/c1-15-14-21-26-27-24(29(21)19-7-3-2-6-18(15)19)32-20-8-4-5-13-28(23(20)31)22(30)16-9-11-17(25)12-10-16/h2-3,6-7,9-12,14,20H,4-5,8,13H2,1H3	RIWDNPWRWRQCDB-UHFFFAOYSA-N	448.515	C24H21FN4O2S				lincs	LSM-28204;	;formula	C24H21FN4O2S
chebi:99923				(3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid ethyl ester		DOYGEULPHZGEAI-OAWRCXNGSA-N	CCOC(=O)C1=NC(=C2[C@@H](N(CC2=C1)S(=O)C(C)(C)C)CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)OC	C29H34N2O5S	InChI=1S/C29H34N2O5S/c1-6-36-28(33)24-17-22-18-31(37(34)29(2,3)4)25(13-14-32)26(22)27(30-24)21-11-7-9-19(15-21)20-10-8-12-23(16-20)35-5/h7-12,15-17,25,32H,6,13-14,18H2,1-5H3/t25-,37?/m0/s1	522.658				lincs	LSM-11302;	;formula	C29H34N2O5S
chebi:85282				N-(monounsaturated fatty acyl)ethanolamine		monounsaturated fatty acid 2-hydroxyethylamide	OCCNC([*])=O	monounsaturated fatty acid 2-hydroxyethylamides	C3H6NO2R	N-monounsaturated fatty acyl-ethanolamine	monounsaturated fatty acyl ethanolamide		chebi:52640		formula	C3H6NO2R
chebi:50558				monoatomic uranium		atomic uranium	U				formula	U
chebi:90027				Isopropyl tetradecanoate		Iso-propyl N-tetradecanoate	C17H34O2	1-Methylethyl tetradecanoate	CCCCCCCCCCCCCC(=O)OC(C)C	AXISYYRBXTVTFY-UHFFFAOYSA-N	InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3	Myristic acid isopropyl ester	270.451	Deltyl extra	Tetradecanoic acid methyethyl ester	propan-2-yl tetradecanoate	Isomyst	Bisomel	Crodamol 1PM	Estergel (TN)	FEMA 3556	Isopropyl myristate [usan]	Methylethyl tetradecanoate		chebi:35748		cas	110-27-0;	;hmdb	HMDB40392;	;pmid	24421258;	;formula	C17H34O2
chebi:59554				medium-chain fatty acid		medium-chain fatty acids	MCFAs	CHO2R	45.01740	MCFA	OC([*])=O		chebi:35366		formula	CHO2R
chebi:120628				N-[4-[[acetamido(sulfanylidene)methyl]amino]phenyl]-2-thiophenecarboxamide		InChI=1S/C14H13N3O2S2/c1-9(18)15-14(20)17-11-6-4-10(5-7-11)16-13(19)12-3-2-8-21-12/h2-8H,1H3,(H,16,19)(H2,15,17,18,20)	WUBOIYCIGKCDMC-UHFFFAOYSA-N	C14H13N3O2S2	319.405	CC(=O)NC(=S)NC1=CC=C(C=C1)NC(=O)C2=CC=CS2				lincs	LSM-32070;	;formula	C14H13N3O2S2
chebi:124058				3-(1,3-benzodioxol-5-yl)-1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		SIEZSLVXLUPDNY-XOCMKLHTSA-N	C32H46N4O7	598.731	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4	InChI=1S/C32H46N4O7/c1-21-17-36(22(2)19-37)31(38)26-16-25(34(4)5)11-13-27(26)43-23(3)9-7-8-14-40-30(21)18-35(6)32(39)33-24-10-12-28-29(15-24)42-20-41-28/h10-13,15-16,21-23,30,37H,7-9,14,17-20H2,1-6H3,(H,33,39)/t21-,22+,23-,30+/m0/s1		chebi:24995		lincs	LSM-35500;	;formula	C32H46N4O7
chebi:115522				N-[2-[4-(dimethylamino)phenyl]-4-oxo-1,2-dihydroquinazolin-3-yl]carbamic acid ethyl ester		CCOC(=O)NN1C(NC2=CC=CC=C2C1=O)C3=CC=C(C=C3)N(C)C	C19H22N4O3	InChI=1S/C19H22N4O3/c1-4-26-19(25)21-23-17(13-9-11-14(12-10-13)22(2)3)20-16-8-6-5-7-15(16)18(23)24/h5-12,17,20H,4H2,1-3H3,(H,21,25)	IWUJEXSCYGXFPP-UHFFFAOYSA-N	354.404				lincs	LSM-26979;	;formula	C19H22N4O3
chebi:36458				homocitrate(2-)		C7H8O7		chebi:36300		formula	C7H8O7
chebi:92196				N-[[1H-benzimidazol-2-yl(oxo)methyl]amino]carbamic acid (phenylmethyl) ester		310.308	InChI=1S/C16H14N4O3/c21-15(14-17-12-8-4-5-9-13(12)18-14)19-20-16(22)23-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18)(H,19,21)(H,20,22)	LVMBXQWQQIOWPM-UHFFFAOYSA-N	C1=CC=C(C=C1)COC(=O)NNC(=O)C2=NC3=CC=CC=C3N2	C16H14N4O3		chebi:33308		lincs	LSM-2235;	;formula	C16H14N4O3
chebi:122652				1-[(5R,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C23H36N4O5/c1-7-10-24-23(30)25-18-8-9-19-20(11-18)32-14-16(3)27(17(4)28)12-15(2)21(31-6)13-26(5)22(19)29/h8-9,11,15-16,21H,7,10,12-14H2,1-6H3,(H2,24,25,30)/t15-,16+,21+/m1/s1	FGFJNWQPGUBCRY-XFQAVAEZSA-N	448.557	C23H36N4O5	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C)C)OC)C		chebi:24995		lincs	LSM-34095;	;formula	C23H36N4O5
chebi:6433				Levamisole hydrochloride		Levamisole hydrochloride	C11H12N2S.HCl	InChI=1S/C11H12N2S.ClH/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10;/h1-5,10H,6-8H2;1H/t10-;/m1./s1	Cl.C1CN2C[C@@H](N=C2S1)c1ccccc1	Ergamisol	LAZPBGZRMVRFKY-HNCPQSOCSA-N				cas	16595-80-5;	;kegg	D00750	C07906;	;formula	C11H12N2S.HCl
chebi:71760				phosphatidylethanolamine 44:6 zwitterion		C49H86NO8P	PE(44:6)	848.1828	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	phosphatidylethanolamine(44:6)	PE 44:6		chebi:64612		formula	C49H86NO8P
chebi:67937				3-O-methylquercetin-7-O-beta-D-glucopyranoside		COc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1	transilin	InChI=1S/C22H22O12/c1-31-21-17(28)15-12(26)5-9(32-22-19(30)18(29)16(27)14(7-23)34-22)6-13(15)33-20(21)8-2-3-10(24)11(25)4-8/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22-/m1/s1	2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside	478.40290	LKXBGSZMRNJAST-UKWZQOBBSA-N	C22H22O12		chebi:22798		reaxys	1277270;	;formula	C22H22O12;	;pmid	21401115	21261296
chebi:130854				N'-(2-aminophenyl)-N-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO	607.785	InChI=1S/C34H49N5O5/c1-23-19-39(24(2)22-40)34(43)18-26-17-27(15-16-30(26)44-31(23)21-38(3)20-25-13-14-25)36-32(41)11-5-4-6-12-33(42)37-29-10-8-7-9-28(29)35/h7-10,15-17,23-25,31,40H,4-6,11-14,18-22,35H2,1-3H3,(H,36,41)(H,37,42)/t23-,24-,31+/m0/s1	GUMGJXGNMICTIG-ISTJGCCRSA-N	C34H49N5O5				lincs	LSM-42403;	;formula	C34H49N5O5
chebi:105704				1-(4-fluorophenyl)-3-methyl-5-thieno[2,3-c]pyrazolecarboxylic acid (2-oxo-3-oxolanyl) ester		InChI=1S/C17H13FN2O4S/c1-9-12-8-14(17(22)24-13-6-7-23-16(13)21)25-15(12)20(19-9)11-4-2-10(18)3-5-11/h2-5,8,13H,6-7H2,1H3	NZSWRFJIZIXLGX-UHFFFAOYSA-N	CC1=NN(C2=C1C=C(S2)C(=O)OC3CCOC3=O)C4=CC=C(C=C4)F	360.361	C17H13FN2O4S				lincs	LSM-17066;	;formula	C17H13FN2O4S
chebi:83923				fluquinconazole		3-(2,4-Dichlorophenyl)-6-fluoro-2-(1H-1,2,4-triazol-1-yl)-4(3H)-quinazolinone	C16H8Cl2FN5O	IJJVMEJXYNJXOJ-UHFFFAOYSA-N	Fc1ccc2nc(-n3cncn3)n(-c3ccc(Cl)cc3Cl)c(=O)c2c1	3-(2,4-dichlorophenyl)-6-fluoro-2-(1H-1,2,4-triazol-1-yl)quinazolin-4(3H)-one	InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H	376.17200		chebi:23697		pesticides	fluquinconazol;	;formula	C16H8Cl2FN5O;	;cas	136426-54-5;	;patent	EP2289324	NZ585433	NZ553660;	;pmid	24861743	23993516;	;reaxys	11158677
chebi:105533				6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one		333.204	VYQBHLQJGGBSDC-UHFFFAOYSA-N	InChI=1S/C14H9BrN2OS/c15-9-6-7-12-11(8-9)13(18)17(14(19)16-12)10-4-2-1-3-5-10/h1-8H,(H,16,19)	C14H9BrN2OS	C1=CC=C(C=C1)N2C(=O)C3=C(C=CC(=C3)Br)NC2=S				lincs	LSM-16896;	;formula	C14H9BrN2OS
chebi:100819				N-[2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(phenylmethyl)sulfonylamino]-2-oxanyl]ethyl]cyclobutanecarboxamide		FGKXCNJDDMNFOM-GBESFXJTSA-N	C20H30N2O5S	410.529	InChI=1S/C20H30N2O5S/c23-13-19-18(22-28(25,26)14-15-5-2-1-3-6-15)10-9-17(27-19)11-12-21-20(24)16-7-4-8-16/h1-3,5-6,16-19,22-23H,4,7-14H2,(H,21,24)/t17-,18-,19+/m0/s1	C1CC(C1)C(=O)NCC[C@@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)CC3=CC=CC=C3				lincs	LSM-12193;	;formula	C20H30N2O5S
chebi:99796				N-[(2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-methylbenzenesulfonamide		C24H30N2O5S	InChI=1S/C24H30N2O5S/c1-17-6-9-21(10-7-17)32(29,30)25-22-11-8-20(31-23(22)16-27)14-24(28)26-13-12-18-4-2-3-5-19(18)15-26/h2-7,9-10,20,22-23,25,27H,8,11-16H2,1H3/t20-,22-,23+/m0/s1	458.572	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3	YSHLOQAWMNLOEI-ACIOBRDBSA-N				lincs	LSM-11175;	;formula	C24H30N2O5S
chebi:39134				cis-allethrin		2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl rel-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	C19H26O3	3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl rel-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate		chebi:34572		formula	C19H26O3
chebi:69707				Nocapyrone G		(S,E)-3-ethyl-6-(4-hydroxypent-2-en-2-yl)-2H-pyran-2-one	O1C(C(=CC=C1/C(=C/[C@@H](O)C)/C)CC)=O	208.254	InChI=1S/C12H16O3/c1-4-10-5-6-11(15-12(10)14)8(2)7-9(3)13/h5-7,9,13H,4H2,1-3H3/b8-7+/t9-/m0/s1	GCFLNLMFXNZUSH-FLOXNTQESA-N	C12H16O3		chebi:75885		pmid	21958359;	;formula	C12H16O3
chebi:31752				Kinobscurinone		306.270	Kinobscurinone	KESQQXMHWJFEFV-UHFFFAOYSA-N	C18H10O5	InChI=1S/C18H10O5/c1-7-5-9-12(11(20)6-7)14-15(17(9)22)18(23)13-8(16(14)21)3-2-4-10(13)19/h2-6,19-20H,1H3	Cc1cc(O)c2c(c1)c(=O)c1c2c(=O)c2cccc(O)c2c1=O				kegg	C12391;	;formula	C18H10O5
chebi:92347				1-(phenylmethyl)-4-(4-phenyl-1-piperazinyl)pyrazolo[3,4-d]pyrimidine		C22H22N6	C1CN(CCN1C2=CC=CC=C2)C3=NC=NC4=C3C=NN4CC5=CC=CC=C5	InChI=1S/C22H22N6/c1-3-7-18(8-4-1)16-28-22-20(15-25-28)21(23-17-24-22)27-13-11-26(12-14-27)19-9-5-2-6-10-19/h1-10,15,17H,11-14,16H2	OBNJYHVKQLPHEM-UHFFFAOYSA-N	370.451				lincs	LSM-2424;	;formula	C22H22N6
chebi:103550				4-(dimethylamino)-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C32H55N5O6	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	605.810	InChI=1S/C32H55N5O6/c1-22(2)33-32(41)36(8)20-29-23(3)19-37(24(4)21-38)31(40)27-18-26(34-30(39)13-11-16-35(6)7)14-15-28(27)43-25(5)12-9-10-17-42-29/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H,33,41)(H,34,39)/t23-,24+,25+,29-/m0/s1	SUHZFPHQAJGSMY-RTAAPDIRSA-N		chebi:24995		lincs	LSM-14894;	;formula	C32H55N5O6
chebi:31303				bromhexine hydrochloride		Viscolyt	bromhexine chloride	2-amino-N-cyclohexyl-3,5-dibromo-N-methylbenzylamine hydrochloride	InChI=1S/C14H20Br2N2.ClH/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17;/h7-8,12H,2-6,9,17H2,1H3;1H	Auxit	2,4-dibromo-6-{[cyclohexyl(methyl)amino]methyl}aniline hydrochloride	3,5-dibromo-N(alpha)-cyclohexyl-N(alpha)-methyltoluene-alpha,2-diamine monohydrochloride	bromhexine HCl	UCDKONUHZNTQPY-UHFFFAOYSA-N	Broncokin	bromohexine monohydrochloride	Quentan	N-(2-amino-3,5-dibromobenzyl)-N-methylcyclohexanaminium chloride	Ophtolsol	N-(2-amino-3,5-dibromobenzyl)-N-methyl-cyclohexylammonium chloride	412.59100	Cl.CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1	C14H21Br2ClN2	N-cyclohexyl-N-methyl-(2-amino-3,5-dibromobenzyl)ammonium chloride				kegg	D01778;	;formula	C14H21Br2ClN2;	;cas	611-75-6;	;patent	CN101817754;	;pmid	2365032	16385235	9260207;	;reaxys	4848376
chebi:91615				2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-[2-(phenylthio)ethyl] ester		InChI=1S/C19H23NO4S/c1-12-16(18(21)23-4)13(2)20-14(3)17(12)19(22)24-10-11-25-15-8-6-5-7-9-15/h5-9,12,20H,10-11H2,1-4H3	361.457	DHCNAWNKZMNTIS-UHFFFAOYSA-N	CC1C(=C(NC(=C1C(=O)OCCSC2=CC=CC=C2)C)C)C(=O)OC	C19H23NO4S				lincs	LSM-1433;	;formula	C19H23NO4S
chebi:53455				D-xylopyranose		InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1	SRBFZHDQGSBBOR-IOVATXLUSA-N	D-xylopyranose	Wood sugar	D-xylose	D-(+)-xylose	D-xylopentose	(3R,4S,5R)-tetrahydro-2H-pyran-2,3,4,5-tetrol	150.12990	O[C@@H]1COC(O)[C@H](O)[C@H]1O	C5H10O5		chebi:65327		wikipedia	Xylose;	;beilstein	1280757;	;kegg	D06346	C00181;	;hmdb	HMDB00098;	;formula	C5H10O5;	;cas	58-86-6;	;pmid	23359361	24053822	23279585	23721368	7540499	23872280	22770225	13338266	17979222	24065156;	;knapsack	C00007290;	;reaxys	1280757
chebi:117683				N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C29H42N4O5	526.669	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C	InChI=1S/C29H42N4O5/c1-20-17-33(21(2)19-34)29(36)25-16-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)38-22(3)8-6-7-15-37-27(20)18-32(4)5/h9-14,16,20-22,27,34H,6-8,15,17-19H2,1-5H3,(H,31,35)/t20-,21+,22+,27-/m0/s1	FBKKOHUHBUWDTB-HQKZVIGLSA-N		chebi:24995		lincs	LSM-29132;	;formula	C29H42N4O5
chebi:64612				1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion		a 1,2-diacyl-sn-glycero-3-phosphoethanolamine	269.146	(2R)-1,2-diacylglycero-3-phosphoethanolamine zwitterion	C7H12NO8PR2	O(P(=O)(OCC[NH3+])[O-])C[C@H](OC(*)=O)COC(*)=O		chebi:57613		formula	C7H12NO8PR2
chebi:113667				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		InChI=1S/C21H34N4O6S/c1-13(2)22-21(28)23-17-9-7-8-16-19(17)31-18(11-24(5)32(6,29)30)14(3)10-25(20(16)27)15(4)12-26/h7-9,13-15,18,26H,10-12H2,1-6H3,(H2,22,23,28)/t14-,15-,18-/m0/s1	JMXMRSKNTVHTGA-MPGHIAIKSA-N	470.585	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	C21H34N4O6S		chebi:35618		lincs	LSM-25099;	;formula	C21H34N4O6S
chebi:84437				1-oleoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol		DAG(18:1w9/20:3w6)	DG(18:1/20:3)	DAG(18:1n9/20:3n6)	1-Oleoyl-2-homo-gamma-linolenoyl-sn-glycerol	Diacylglycerol(18:1/20:3)	(2S)-1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	DG(18:1(9Z)/20:3(8Z,11Z,14Z)/0:0)	DAG(18:1/20:3)	645.00740	LRJPBKAIKLUOIQ-MBIZCETBSA-N	Diacylglycerol(18:1n9/20:3n6)	1-(9Z-octadecenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol	DG(18:1w9/20:3w6)	DG(38:4)	DG(18:1/20:3/0:0)	C41H72O5	InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,39,42H,3-10,12,14-16,20,23,25-38H2,1-2H3/b13-11-,19-17-,21-18-,24-22-/t39-/m0/s1	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\\C=C/C\\C=C/C\\C=C/CCCCC	Diacylglycerol(18:1w9/20:3w6)	DAG(38:4)		chebi:17815		hmdb	HMDB07227;	;formula	C41H72O5;	;lipid_maps_instance	LMGL02010110
chebi:111406				2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetic acid		BVQOYZHZQLWPOX-UHFFFAOYSA-N	CN(CC(=O)O)S(=O)(=O)C1=C(C=CC(=C1)OC)OC	C11H15NO6S	289.306	InChI=1S/C11H15NO6S/c1-12(7-11(13)14)19(15,16)10-6-8(17-2)4-5-9(10)18-3/h4-6H,7H2,1-3H3,(H,13,14)		chebi:35358		lincs	LSM-22862;	;formula	C11H15NO6S
chebi:70891				N-octadecanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		FFBLTPOQVUBIBU-HIERITDVSA-N	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	C40H83N2O7P	InChI=1S/C40H83N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-39(44)41-37(35-49-50(46,47)48-34-33-42(4,5)6)40(45)38(43)31-28-25-22-20-19-21-24-27-30-36(2)3/h36-38,40,43,45H,7-35H2,1-6H3,(H-,41,44,46,47)/t37-,38+,40-/m0/s1	4-hydroxy-15-methyl-N-octadecanoylhexadecasphinganine-1-phosphocholine	735.07000		chebi:70968	chebi:70776		formula	C40H83N2O7P
chebi:46635		chebi:19347	chebi:34239		2,4-dichloroaniline		2,4-dichlorobenzenamine	162.01604	2,4-Dichloroaniline	C6H5Cl2N	Nc1ccc(Cl)cc1Cl	KQCMTOWTPBNWDB-UHFFFAOYSA-N	InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2	2,4-dichloroaniline	2,4-Dichloranilin	2,4-dichlorophenylamine	2,4-DCA	1-amino-2,4-dichlorobenzene	o,p-dichloroaniline		chebi:23696		beilstein	386422;	;kegg	C14419;	;gmelin	201203;	;formula	C6H5Cl2N;	;um-bbd_compid	c0765;	;cas	554-00-7;	;pmid	22321051	17624189;	;reaxys	386422
chebi:132476				N-tetradecanoyltaurine		N-myristoyl-taurine	C16H33NO4S	N-tetradecanoyl-taurine	335.504	XPZFMHCHEWYIGE-UHFFFAOYSA-N	2-(tetradecanoylamino)ethane-1-sulfonic acid	InChI=1S/C16H33NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15-22(19,20)21/h2-15H2,1H3,(H,17,18)(H,19,20,21)	N-myristoyltaurine	C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCC		chebi:132474		pmid	17116739;	;formula	C16H33NO4S
chebi:62360				propyl beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranoside		CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	propyl beta-D-mannopyranosyl-(1->2)-1-thio-beta-D-mannopyranosyl-(1->2)-2-deoxy-2-thio-beta-D-mannopyranoside	propyl beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranoside	propyl (beta-D-mannopyranosyl)-(1->2)-beta-D-mannopyranosyl-(1->2)-2-deoxy-2-thio-beta-D-mannopyranoside	InChI=1S/C21H38O15S/c1-2-3-32-20-18(15(30)12(27)8(5-23)34-20)37-21-17(14(29)11(26)9(6-24)35-21)36-19-16(31)13(28)10(25)7(4-22)33-19/h7-31H,2-6H2,1H3/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21+/m1/s1	ZELQEUPLYMBMBB-CRBPVCTJSA-N	562.58200	C21H38O15S				pmid	18543264;	;formula	C21H38O15S;	;reaxys	19117345
chebi:29417				trioxidochlorine(1+)		InChI=1S/ClO3/c2-1(3)4/q+1	O=[Cl+](=O)=O	ClO3	trioxidochlorine(1+)	83.45090	[ClO3](+)	FZFDBCKHPKUNCG-UHFFFAOYSA-N	ClO3(+)				gmelin	100671;	;formula	ClO3
chebi:131733				penamecillin		C=1C=CC=C(C1)CC(N[C@]2([C@@]3(N(C2=O)[C@](C(S3)(C)C)(C(OCOC(=O)C)=O)[H])[H])[H])=O	NLOOMWLTUVBWAW-HLLBOEOZSA-N	Acetoxymethyl benzylpenicillanate	acetoxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	penamecillin	penamecilline	penamecillinum	penamecilina	InChI=1S/C19H22N2O6S/c1-11(22)26-10-27-18(25)15-19(2,3)28-17-14(16(24)21(15)17)20-13(23)9-12-7-5-4-6-8-12/h4-8,14-15,17H,9-10H2,1-3H3,(H,20,23)/t14-,15+,17-/m1/s1	406.455	C19H22N2O6S	Benzylpenicillin acetoxymethyl ester		chebi:51212		wikipedia	Penamecillin;	;kegg	D05406;	;formula	C19H22N2O6S;	;cas	983-85-7;	;patent	GB1003479	US3250679;	;reaxys	5164412;	;pmid	4959939	19108231	15214080	6791463
chebi:66204				ternstroside B		GTYGWPXLHJZXDF-MIUGBVLSSA-N	OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](OC(=O)Cc2ccc(O)cc2)[C@@H](O)[C@@H]1O	2-(3,4-dihydroxyphenyl)ethyl 2-O-[(4-hydroxyphenyl)acetyl]-beta-D-glucopyranoside	C22H26O10	InChI=1S/C22H26O10/c23-11-17-19(28)20(29)21(32-18(27)10-12-1-4-14(24)5-2-12)22(31-17)30-8-7-13-3-6-15(25)16(26)9-13/h1-6,9,17,19-26,28-29H,7-8,10-11H2/t17-,19-,20+,21-,22-/m1/s1	450.43580	2-(3,4-dihydroxyphenyl)ethyl 2-O-(4-hydroxyphenylethanoyl)-beta-D-glucopyranoside		chebi:33308	chebi:22798		reaxys	18608188;	;formula	C22H26O10;	;pmid	17067150
chebi:125723				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27-,33+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4	C35H46N4O5	602.765	OANCONKVZGQSHB-CDNUTCOBSA-N		chebi:24995		lincs	LSM-37292;	;formula	C35H46N4O5
chebi:78138				fatty alcohol 18:0		C18H38O	O[*]	270.49372	fatty alcohol 18:0		chebi:24026		formula	C18H38O
chebi:97239				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(oxane-4-carbonyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCOCC3	NPOMWXYRXNIYSA-JKSBSHDWSA-N	C24H37N3O7S	511.633	InChI=1S/C24H37N3O7S/c1-16-13-27(23(28)18-8-10-33-11-9-18)17(2)15-34-21-7-6-19(25-35(5,30)31)12-20(21)24(29)26(3)14-22(16)32-4/h6-7,12,16-18,22,25H,8-11,13-15H2,1-5H3/t16-,17+,22-/m0/s1		chebi:24995		lincs	LSM-8618;	;formula	C24H37N3O7S
chebi:65712				cystodytin F		C23H21N3O3	InChI=1S/C23H21N3O3/c1-13(2)10-20(28)25-12-19(29-3)16-11-18(27)23-21-15(8-9-24-23)14-6-4-5-7-17(14)26-22(16)21/h4-11,19H,12H2,1-3H3,(H,25,28)	RDUYTERZAINXAH-UHFFFAOYSA-N	387.43110	COC(CNC(=O)C=C(C)C)C1=CC(=O)c2nccc3c4ccccc4nc1c23	N-[2-methoxy-2-(4-oxo-4H-pyrido[2,3,4-kl]acridin-6-yl)ethyl]-3-methylbut-2-enamide		chebi:51751	chebi:25698	chebi:51689		chemspider	10473435;	;pmid	1812214;	;formula	C23H21N3O3
chebi:38593				fenazaquin		306.40150	fenazaquin	4-[2-(4-tert-butylphenyl)ethoxy]quinazoline	DMYHGDXADUDKCQ-UHFFFAOYSA-N	InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3	C20H22N2O	4-tert-butylphenethylquinazolin-4-yl ether	CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1				cas	120928-09-8;	;beilstein	8331263;	;kegg	C18727;	;formula	C20H22N2O
chebi:113325				(8S,9R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C23H41N5O3	InChI=1S/C23H41N5O3/c1-18-13-27(19(2)16-29)23(30)10-7-11-28-21(12-24-25-28)17-31-22(18)15-26(3)14-20-8-5-4-6-9-20/h12,18-20,22,29H,4-11,13-17H2,1-3H3/t18-,19+,22-/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3CCCCC3)[C@H](C)CO	OPQMCYKWZYLZJV-JQVVWYNYSA-N	435.604		chebi:24995		lincs	LSM-24736;	;formula	C23H41N5O3
chebi:31913				Nitrogen mustard N-oxide hydrochloride		C5H11Cl2NO.HCl	Nitrogen mustard N-oxide hydrochloride				cas	302-70-5;	;kegg	D01493;	;formula	C5H11Cl2NO.HCl
chebi:65124				beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		beta-D-GlcNAc-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	beta-penta-N-acetylchitopentose	1033.97790	C40H67N5O26	GlcNAcb1-4GlcNAcb1-4GlcNAcb1-4GlcNAcb1-4GlcNAcb	BZBKTWJIYTYFBH-WVJDGYTOSA-N	InChI=1S/C40H67N5O26/c1-11(51)41-21-28(58)32(17(7-47)63-36(21)62)68-38-23(43-13(3)53)30(60)34(19(9-49)65-38)70-40-25(45-15(5)55)31(61)35(20(10-50)67-40)71-39-24(44-14(4)54)29(59)33(18(8-48)66-39)69-37-22(42-12(2)52)27(57)26(56)16(6-46)64-37/h16-40,46-50,56-62H,6-10H2,1-5H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,55)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+/m1/s1	(GlcNAcbeta1-4)5beta	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose				pmid	19443021	25568069;	;formula	C40H67N5O26;	;reaxys	5475980
chebi:126698				[(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-(3-pyridinyl)methanone		InChI=1S/C28H31N3O3/c1-34-26-9-3-2-8-23(26)20-10-12-21(13-11-20)27-24-18-30(28(33)22-7-6-14-29-17-22)15-4-5-16-31(24)25(27)19-32/h2-3,6-14,17,24-25,27,32H,4-5,15-16,18-19H2,1H3/t24-,25+,27-/m0/s1	COC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5=CN=CC=C5	C28H31N3O3	KAWIPUFCWVTOPB-WEWMWRJBSA-N	457.565				lincs	LSM-38261;	;formula	C28H31N3O3
chebi:88791				DG(14:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)		Diacylglycerol	Diglyceride	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate	Diacylglycerol(14:0/22:5w3)	C39H66O5	DG(14:0/22:5w3)	DAG(14:0/22:5)	UNAUUXGPAPFTQK-MTCOIHPXSA-N	DG(36:5)	DAG(14:0/22:5w3)	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	DG(14:0/22:5)	Diacylglycerol(14:0/22:5n3)	Diacylglycerol(14:0/22:5)	DAG(14:0/22:5n3)	Diacylglycerol(36:5)	DAG(36:5)	614.940	InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,37,40H,3-4,6,8-10,12,14-15,18,21,23,25-36H2,1-2H3/b7-5-,13-11-,17-16-,20-19-,24-22-/t37-/m0/s1	1-Myristoyl-2-docosapentaenoyl-sn-glycerol	DG(14:0/22:5n3)		chebi:18035		hmdb	HMDB07033;	;pmid	20671299;	;formula	C39H66O5
chebi:112528				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,1-dimethyl-6-indolecarboxamide		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)[C@@H](C)CO	InChI=1S/C26H36N6O4/c1-18-14-31(19(2)16-33)25(34)6-5-10-32-22(13-27-28-32)17-36-24(18)15-30(4)26(35)21-8-7-20-9-11-29(3)23(20)12-21/h7-9,11-13,18-19,24,33H,5-6,10,14-17H2,1-4H3/t18-,19+,24-/m1/s1	KMYKLRXROVKHNJ-YDIMBITNSA-N	C26H36N6O4	496.603		chebi:24995		lincs	LSM-23938;	;formula	C26H36N6O4
chebi:92882				4-(4-acetylphenyl)-N-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]benzamide		C30H35N3O3	JARNORYOPMINDY-UHFFFAOYSA-N	485.618	InChI=1S/C30H35N3O3/c1-23(34)24-9-11-25(12-10-24)26-13-15-27(16-14-26)30(35)31-17-5-6-18-32-19-21-33(22-20-32)28-7-3-4-8-29(28)36-2/h3-4,7-16H,5-6,17-22H2,1-2H3,(H,31,35)	CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NCCCCN3CCN(CC3)C4=CC=CC=C4OC		chebi:76224		lincs	LSM-3121;	;formula	C30H35N3O3
chebi:38610				indolecarboxylic acid		indolecarboxylic acids		chebi:25384		formula	
chebi:68974				squamostatin-D		C37H66O7	InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(38)35-25-26-36(44-35)33(40)23-22-32(39)34-24-21-30(43-34)19-16-13-10-8-9-12-15-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30+,31-,32-,33+,34-,35+,36+/m0/s1	(5S)-3-(9-{(2R,5S)-5-[(1S,4R)-1,4-Dihydroxy-4-{(2R,5R)-5-[(1S)-1-hydroxyundecyl]tetrahydro-2-furanyl}butyl]tetrahydro-2-furanyl}nonyl)-5-methyl-2(5H)-furanone	622.91570	VZEPVAAWZDUQLP-FYHSANBVSA-N	[H][C@]1(CC[C@@H](CCCCCCCCCC2=C[C@H](C)OC2=O)O1)[C@@H](O)CC[C@@H](O)[C@@]1([H])CC[C@@]([H])(O1)[C@@H](O)CCCCCCCCCC				pmid	22011319;	;formula	C37H66O7
chebi:126810				4-[4-[(8R,9R,10S)-6-ethylsulfonyl-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		C26H35N3O4S	XKMPVOSJABXCIB-ISJGIBHGSA-N	CCS(=O)(=O)N1CCCCN2[C@@H](C1)[C@H]([C@H]2CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)N(C)C	485.641	InChI=1S/C26H35N3O4S/c1-4-34(32,33)28-15-5-6-16-29-23(17-28)25(24(29)18-30)21-11-7-19(8-12-21)20-9-13-22(14-10-20)26(31)27(2)3/h7-14,23-25,30H,4-6,15-18H2,1-3H3/t23-,24+,25+/m0/s1				lincs	LSM-38373;	;formula	C26H35N3O4S
chebi:130196				(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		MYQHHELRUSFZCD-LVCYWYKZSA-N	InChI=1S/C23H36N4O3/c1-7-10-26(6)15-21-17(2)14-27(18(3)16-28)23(29)20-12-19(9-8-11-25(4)5)13-24-22(20)30-21/h12-13,17-18,21,28H,7,10-11,14-16H2,1-6H3/t17-,18+,21-/m1/s1	C23H36N4O3	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CCN(C)C)[C@@H](C)CO)C	416.558		chebi:35618		lincs	LSM-41745;	;formula	C23H36N4O3
chebi:17163		chebi:22054	chebi:12748	chebi:8963		S-methyl D-thioglycerate		S-Methyl-1-thio-D-glycerate	CSC(=O)[C@H](O)CO	InChI=1S/C4H8O3S/c1-8-4(7)3(6)2-5/h3,5-6H,2H2,1H3/t3-/m1/s1	136.17052	S-methyl (2R)-2,3-dihydroxypropanethioate	OKHCZJYTWZIFMC-GSVOUGTGSA-N	C4H8O3S		chebi:37696	chebi:51277		beilstein	1701892;	;kegg	C03804;	;formula	C4H8O3S
chebi:124811				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide		InChI=1S/C28H36N4O4/c1-18-15-32(19(2)17-33)28(35)13-20-11-22(9-10-25(20)36-26(18)14-29-3)30-27(34)12-21-16-31(4)24-8-6-5-7-23(21)24/h5-11,16,18-19,26,29,33H,12-15,17H2,1-4H3,(H,30,34)/t18-,19-,26+/m1/s1	C28H36N4O4	HWLKGEICWASWGJ-UDCNLSRBSA-N	492.611	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CNC)[C@H](C)CO				lincs	LSM-36253;	;formula	C28H36N4O4
chebi:114276				1-(4-fluorophenyl)-3-[2-methyl-5-(1-piperidinylsulfonyl)-3-furanyl]urea		C17H20FN3O4S	NEYVPAWWSHFUOH-UHFFFAOYSA-N	InChI=1S/C17H20FN3O4S/c1-12-15(20-17(22)19-14-7-5-13(18)6-8-14)11-16(25-12)26(23,24)21-9-3-2-4-10-21/h5-8,11H,2-4,9-10H2,1H3,(H2,19,20,22)	CC1=C(C=C(O1)S(=O)(=O)N2CCCCC2)NC(=O)NC3=CC=C(C=C3)F	381.424				lincs	LSM-25736;	;formula	C17H20FN3O4S
chebi:78276				omega-hydroxyphylloquinone		CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=O	466.69510	omega-hydroxyphylloquinone	2-[(2E,7R,11S)-16-hydroxy-3,7,11,15-tetramethylhexadec-2-en-1-yl]-3-methyl-1,4-naphthoquinone	C31H46O3	RYJLHGDNDDQPAO-BHQHQDIUSA-N	InChI=1S/C31H46O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,17-19,22-23,25,32H,8-16,20-21H2,1-5H3/b24-19+/t22-,23+,25?/m1/s1		chebi:15734	chebi:26106		metacyc	CPD-16628;	;formula	C31H46O3;	;pmid	24138531
chebi:101076				1-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-methoxyphenyl)urea		C27H34N4O6	OQZDFPDHTDCUCP-FWSIMYTDSA-N	CN1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)OC	510.583	InChI=1S/C27H34N4O6/c1-30-9-11-31(12-10-30)25(33)15-20-14-22-21-13-18(5-8-23(21)37-26(22)24(16-32)36-20)29-27(34)28-17-3-6-19(35-2)7-4-17/h3-8,13,20,22,24,26,32H,9-12,14-16H2,1-2H3,(H2,28,29,34)/t20-,22+,24-,26-/m1/s1				lincs	LSM-12448;	;formula	C27H34N4O6
chebi:82450				Dimethoxane		174.19440	InChI=1S/C8H14O4/c1-5-4-8(11-6(2)9)12-7(3)10-5/h5,7-8H,4H2,1-3H3	CC1CC(OC(C)=O)OC(C)O1	PHMNXPYGVPEQSJ-UHFFFAOYSA-N	C8H14O4				cas	828-00-2;	;kegg	C19402;	;formula	C8H14O4
chebi:3419		chebi:330249		carisoprodol		2-[(carbamoyloxy)methyl]-2-methylpentyl propan-2-ylcarbamate	N-isopropy-2-methyl-2-propyl-1,3-propanediol dicarbamate	(1-methylethyl)carbamic acid 2-(((aminocarbonyl)oxy)methyl)-2-methylpentyl ester	Carisoprodol	isopropyl meprobamate	carbamic acid 2-isopropylcarbamoyloxymethyl-2-methyl-pentyl ester	260.33000	2-methyl-2-propyltrimethylene carbamate isopropylcarbamate	(+-)-2-methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate	2-methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate	OFZCIYFFPZCNJE-UHFFFAOYSA-N	CCCC(C)(COC(N)=O)COC(=O)NC(C)C	InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)	carisoprodolum	C12H24N2O4	carisoprodol		chebi:23003		wikipedia	Carisoprodol;	;beilstein	1791537;	;lincs	LSM-5197;	;kegg	D00768	C07927;	;hmdb	HMDB14539;	;formula	260.33000	C12H24N2O4;	;patent	US2937119;	;cas	78-44-4;	;drugbank	DB00395;	;reaxys	1791537;	;pmid	14521410	17725338
chebi:82776				coated Ag nanoparticle		encapsulated Ag NP	coated silver nanoparticles	encapsulated Ag nanoparticles	coated Ag nanoparticles	coated Ag NP	encapsulated silver nanoparticles	encapsulated silver nanoparticle	encapsulated Ag NPs	encapsulated Ag nanoparticle	coated silver nanoparticle	coated Ag NPs		chebi:50826		pmid	24568198
chebi:17844		chebi:11507	chebi:998		2-amino-3-oxobutanoic acid		2-amino-3-oxobutanoate	2-Amino-3-oxobutanoate	2-amino-3-oxobutanoic acid	InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)	2-amino-3-ketobutyrate	SAUCHDKDCUROAO-UHFFFAOYSA-N	CC(=O)C(N)C(O)=O	2-Amino-acetoacetate	C4H7NO3	117.10332		chebi:83925	chebi:47881		cas	6531-42-6;	;kegg	C03214;	;formula	C4H7NO3
chebi:122664				N-[(4S,7S,8R)-5-[cyclopentyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C27H41N3O5/c1-6-9-25(31)28-21-12-13-23-22(14-21)27(33)29(4)16-24(34-5)18(2)15-30(19(3)17-35-23)26(32)20-10-7-8-11-20/h12-14,18-20,24H,6-11,15-17H2,1-5H3,(H,28,31)/t18-,19-,24-/m0/s1	487.633	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCCC3)C	C27H41N3O5	MAKKLZBPABPJBZ-JXQFQVJHSA-N		chebi:24995		lincs	LSM-34107;	;formula	C27H41N3O5
chebi:89628				3-hydroxyvaleric acid		beta-Hydroxy-N-valeric acid	118.131	C(CC(CC)O)(=O)O	InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)	beta-Hydroxyvalerate	b-Hydroxyvaleric acid	beta-Hydroxy-N-valerate	b-Hydroxy-N-valerate	3-Hydroxypentanoate	C5H10O3	b-Hydroxyvalerate	3-Hydroxy-Valerate	3-Hydroxy-N-valeric acid	3-hydroxypentanoic acid	3-Hydroxypentanoic acid	REKYPYSUBKSCAT-UHFFFAOYSA-N	beta-Hydroxyvaleric acid	3-Hydroxy-Valeric acid	3-Hydroxy-N-valerate	b-Hydroxy-N-valeric acid	3-Hydroxyvalerate		chebi:61355		cas	10237-77-1;	;hmdb	HMDB00531;	;pmid	8074302	630060	1831712	6111361	3906131	6200156	22411374;	;formula	C5H10O3
chebi:27674		chebi:10277	chebi:22451		alpha-erythroidine		273.328	InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,8,11,13H,4,6-7,9-10H2,1H3/t11-,13+,16+/m1/s1	CO[C@@H]1C[C@]23N(CC=C2C=C1)CC[C@@H]1COC(=O)C=C31	IXPDLJKEPLTCOU-FFSVYQOJSA-N	alpha-Erythroidine	C16H19NO3	alpha-erythroidine				cas	466-80-8;	;kegg	C06531;	;knapsack	C00001853;	;formula	C16H19NO3
chebi:41470		chebi:3691		chymostatin		[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C([H])=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N([H])C(=NC([H])([H])C1([H])[H])N([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	C31H41N7O6	CHYMOSTATIN	InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23-,24-,25-,26-/m0/s1	Chymostatin	607.70082	N-{[(1S)-1-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-2-{[(1S)-1-{[(1S)-1-benzyl-2-oxoethyl]carbamoyl}-3-methylbutyl]amino}-2-oxoethyl]carbamoyl}-L-phenylalanine	MRXDGVXSWIXTQL-LROMGURASA-N		chebi:16670		cas	9076-44-2;	;pdbechem	CHY;	;kegg	C11308;	;formula	C31H41N7O6
chebi:58342				acyl-CoA(4-)		C22H31N7O17P3SR	an acyl-CoA	790.50500	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O				formula	C22H31N7O17P3SR
chebi:60230				Ac-Asp-N(6)-(octanoyl)-KATIGFEVQEE		C69H108N14O25	Ac-Asp-N(6)-(octanoyl)-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	NOVDIIQTOPGDGR-AOSAJIOTSA-N	N-ethanoyl-L-alpha-aspartyl-N(6)-octanoyl-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid	InChI=1S/C69H108N14O25/c1-9-11-12-13-17-23-50(87)71-32-19-18-22-42(76-65(103)48(34-55(95)96)74-40(8)85)60(98)73-38(6)59(97)83-58(39(7)84)68(106)82-57(37(5)10-2)66(104)72-35-51(88)75-47(33-41-20-15-14-16-21-41)64(102)78-45(26-30-53(91)92)63(101)81-56(36(3)4)67(105)79-43(24-28-49(70)86)61(99)77-44(25-29-52(89)90)62(100)80-46(69(107)108)27-31-54(93)94/h14-16,20-21,36-39,42-48,56-58,84H,9-13,17-19,22-35H2,1-8H3,(H2,70,86)(H,71,87)(H,72,104)(H,73,98)(H,74,85)(H,75,88)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,97)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,107,108)/t37-,38-,39+,42-,43-,44-,45-,46-,47-,48-,56-,57-,58-/m0/s1	1533.67460	CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	N-acetyl-L-alpha-aspartyl-N(6)-octanoyl-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid		chebi:15841	chebi:46895		pmid	11509645;	;formula	C69H108N14O25
chebi:88589				(E)-3-Dodecene		C12H24	(3E)-dodec-3-ene	InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h5,7H,3-4,6,8-12H2,1-2H3/b7-5+	CC/C(=C(/CCCCCCCC)\\[H])/[H]	WLTSXAIICPDFKI-FNORWQNLSA-N	(e)-3-Dodecene	168.319				hmdb	HMDB61821;	;pmid	22716902	22291900	24421258	12451487	23936137	18612520;	;formula	C12H24
chebi:103238				LSM-14582		CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C=CC)[C@H]1N2C(=O)NC4=C(C=CC(=C4)F)F)CO	InChI=1S/C25H28F2N4O4/c1-3-5-14-6-9-19-22-21(23(33)28-10-4-2)16(13-32)20(12-30(19)24(14)34)31(22)25(35)29-18-11-15(26)7-8-17(18)27/h3,5-9,11,16,20-22,32H,4,10,12-13H2,1-2H3,(H,28,33)(H,29,35)/t16-,20-,21+,22+/m0/s1	ICXYKFCCQOPFQC-FBEWHJACSA-N	486.512	C25H28F2N4O4				lincs	LSM-14582;	;formula	C25H28F2N4O4
chebi:1458				(Z)-3-butylidene-7-hydroxyphthalide		204.22188	InChI=1S/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-7,13H,2-3H2,1H3/b10-7-	(3Z)-3-butylidene-7-hydroxyisobenzofuran-1(3H)-one	XLFDJKJEYMKLJX-YFHOEESVSA-N	7-hydroxy-3-butylidenephthalide	CCC\\C=C1/OC(=O)c2c(O)cccc12	(3Z)-3-butylidene-7-hydroxy-2-benzofuran-1(3H)-one	senkyunolide B	C12H12O3	3-Butylidene-7-hydroxyphthalide				beilstein	3544588;	;kegg	C09921;	;formula	C12H12O3;	;cas	93236-67-0;	;patent	KR20050023998;	;reaxys	3544588;	;knapsack	C00002983
chebi:82670				ELQ-271		ELQ271	411.37320	ELQ 271	Cc1[nH]c2ccccc2c(=O)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1	RKMHINMEXBCMOM-UHFFFAOYSA-N	C23H16F3NO3	InChI=1S/C23H16F3NO3/c1-14-21(22(28)19-4-2-3-5-20(19)27-14)15-6-8-16(9-7-15)29-17-10-12-18(13-11-17)30-23(24,25)26/h2-13H,1H3,(H,27,28)	2-methyl-3-{4-[4-(trifluoromethoxy)phenoxy]phenyl}quinolin-4(1H)-one		chebi:35618		reaxys	22410512;	;formula	C23H16F3NO3;	;pmid	23019377	24720377
chebi:111707				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		InChI=1S/C30H35N3O7S/c1-20-15-33(21(2)18-34)30(35)25-14-23(31-41(36,37)24-7-5-4-6-8-24)10-12-26(25)40-29(20)17-32(3)16-22-9-11-27-28(13-22)39-19-38-27/h4-14,20-21,29,31,34H,15-19H2,1-3H3/t20-,21-,29+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	YPROYXXRHQGNKF-LRZFZUCMSA-N	C30H35N3O7S	581.682		chebi:35358		lincs	LSM-23121;	;formula	C30H35N3O7S
chebi:100511				N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]acetamide		InChI=1S/C23H27Cl2N3O5/c1-32-20-5-3-2-4-18(20)27-23(31)28-19-9-7-15(33-21(19)13-29)11-22(30)26-12-14-6-8-16(24)17(25)10-14/h2-6,8,10,15,19,21,29H,7,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t15-,19-,21+/m0/s1	C23H27Cl2N3O5	496.384	XCDRDXJNPKYISK-PAXLWEDBSA-N	COC1=CC=CC=C1NC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl				lincs	LSM-11885;	;formula	C23H27Cl2N3O5
chebi:130270				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		InChI=1S/C30H34Cl2N4O4/c1-19-15-36(20(2)18-37)29(38)14-23-13-24(34-30(39)22-8-10-33-11-9-22)5-7-27(23)40-28(19)17-35(3)16-21-4-6-25(31)26(32)12-21/h4-13,19-20,28,37H,14-18H2,1-3H3,(H,34,39)/t19-,20+,28+/m0/s1	585.522	SPNWIHHPPMUGLU-TWUWCHPWSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	C30H34Cl2N4O4		chebi:25529		lincs	LSM-41819;	;formula	C30H34Cl2N4O4
chebi:111950				4-fluoro-N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		PXVIPBIFKVRXRA-QZMQVMSPSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-12-20(27-24(30)18-6-8-19(26)9-7-18)10-11-21(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17-,23+/m1/s1	457.539	C25H32FN3O4		chebi:24995		lincs	LSM-23363;	;formula	C25H32FN3O4
chebi:107402				3-(1,3-benzodioxol-5-yl)-5-(2-furanylmethylidene)-2-imino-4-thiazolidinone		C1OC2=C(O1)C=C(C=C2)N3C(=O)C(=CC4=CC=CO4)SC3=N	314.318	C15H10N2O4S	DWHKQRPRTKFGKY-UHFFFAOYSA-N	InChI=1S/C15H10N2O4S/c16-15-17(9-3-4-11-12(6-9)21-8-20-11)14(18)13(22-15)7-10-2-1-5-19-10/h1-7,16H,8H2				lincs	LSM-18756;	;formula	C15H10N2O4S
chebi:73710				Trp-Ala		OHGNSVACHBZKSS-KWQFWETISA-N	275.30310	C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O	InChI=1S/C14H17N3O3/c1-8(14(19)20)17-13(18)11(15)6-9-7-16-12-5-3-2-4-10(9)12/h2-5,7-8,11,16H,6,15H2,1H3,(H,17,18)(H,19,20)/t8-,11-/m0/s1	L-Trp-L-Ala	WA	L-tryptophyl-L-alanine	C14H17N3O3	W-A	tryptophylalanine		chebi:46761		hmdb	HMDB29076;	;reaxys	5763019;	;formula	C14H17N3O3
chebi:58458				(R)-2-hydroxypropyl-CoM(1-)		QWNJCCLFGYAGRK-RXMQYKEDSA-M	C[C@@H](O)CSCCS([O-])(=O)=O	2-(R)-hydroxypropyl-coenzyme M	C5H11O4S2	199.26800	2-{[(2R)-2-hydroxypropyl]sulfanyl}ethanesulfonate	InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m1/s1		chebi:33554		formula	C5H11O4S2
chebi:28280		chebi:20545	chebi:2029		5-aminoimidazole-4-carboxylic acid		5-amino-1H-imidazole-4-carboxylic acid	PWCLNQLPYQVWAB-UHFFFAOYSA-N	InChI=1S/C4H5N3O2/c5-3-2(4(8)9)6-1-7-3/h1H,5H2,(H,6,7)(H,8,9)	5-Amino-4-imidazole carboxylate	Nc1[nH]cnc1C(O)=O	127.10140	4-Amino-5-imidazolecarboxylic acid	C4H5N3O2		chebi:38306		beilstein	775713;	;kegg	C05516;	;formula	C4H5N3O2
chebi:5452				Glycerol monoester		C4H7O4R	Glycerol monoester	OCC(O)COC([*])=O	119.096				kegg	C02688;	;formula	C4H7O4R
chebi:81332				Aloinoside B		C27H32O13	564.53520	InChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3/t9-,15+,16+,19-,20+,22+,23-,24+,25+,26-,27+/m0/s1	BUPDVJFRVYWYEV-SGAFVUFDSA-N	C[C@@H]1O[C@@H](OCc2cc(O)c3C(=O)c4c(O)cccc4[C@@H](C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c2)[C@H](O)[C@H](O)[C@H]1O				kegg	C17780;	;formula	C27H32O13
chebi:120324				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]-2-phenylacetamide		C1C[C@H]([C@@H](O[C@H]1CC(=O)N2CCOCC2)CO)NC(=O)CC3=CC=CC=C3	C20H28N2O5	CLBFLRMDTNZFIM-KURKYZTESA-N	InChI=1S/C20H28N2O5/c23-14-18-17(21-19(24)12-15-4-2-1-3-5-15)7-6-16(27-18)13-20(25)22-8-10-26-11-9-22/h1-5,16-18,23H,6-14H2,(H,21,24)/t16-,17-,18+/m1/s1	376.447				lincs	LSM-31767;	;formula	C20H28N2O5
chebi:62126				alpha-D-GlcpNAc-(1-P-6)-D-Glcp-(1<->1')-Cer		C33H60N2O16PR	alpha-D-GlcNAc-(1-P-6)-D-Glc-(1<->1')-Cer	771.80710	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](COP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O)NC([*])=O		chebi:62129		pmid	12626405;	;formula	C33H60N2O16PR
chebi:66098				isotanshinone IIB		VIDDDTBBUDIKKK-UHFFFAOYSA-N	Cc1coc2C(=O)c3c(ccc4c3CCCC4(C)CO)C(=O)c12	310.34380	C19H18O4	4-(hydroxymethyl)-4,8-dimethyl-1,2,3,4-tetrahydrophenanthro[3,2-b]furan-7,11-dione	InChI=1S/C19H18O4/c1-10-8-23-18-14(10)16(21)12-5-6-13-11(15(12)17(18)22)4-3-7-19(13,2)9-20/h5-6,8,20H,3-4,7,9H2,1-2H3		chebi:15734	chebi:25830	chebi:37407		cas	109664-01-9;	;pmid	3655791;	;formula	C19H18O4
chebi:104205				N-[2-(2-ethoxyphenoxy)ethyl]-N-methyl-1-butanamine		C15H25NO2	251.365	InChI=1S/C15H25NO2/c1-4-6-11-16(3)12-13-18-15-10-8-7-9-14(15)17-5-2/h7-10H,4-6,11-13H2,1-3H3	OAYLZHOWNGBAPB-UHFFFAOYSA-N	CCCCN(C)CCOC1=CC=CC=C1OCC		chebi:35618		lincs	LSM-15569;	;formula	C15H25NO2
chebi:127247				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea		C35H37F3N4O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)CC5=CC=C(C=C5)C(F)(F)F)[C@@H](C)CO	InChI=1S/C35H37F3N4O4/c1-22-18-42(23(2)21-43)33(44)29-17-27(39-34(45)40-30-10-6-8-25-7-4-5-9-28(25)30)15-16-31(29)46-32(22)20-41(3)19-24-11-13-26(14-12-24)35(36,37)38/h4-17,22-23,32,43H,18-21H2,1-3H3,(H2,39,40,45)/t22-,23-,32-/m0/s1	TXGYYWCQXDVHML-HYUGZUBYSA-N	634.689				lincs	LSM-38807;	;formula	C35H37F3N4O4
chebi:97457				4-chloro-N-[(2R,3R)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		C23H32Cl2N2O4S	503.484	JYNGQINEBKOLSY-STSQHVNTSA-N	InChI=1S/C23H32Cl2N2O4S/c1-17(13-27(18(2)16-28)14-19-7-5-6-8-22(19)25)23(31-4)15-26(3)32(29,30)21-11-9-20(24)10-12-21/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18+,23+/m1/s1	C[C@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC		chebi:35358		lincs	LSM-8836;	;formula	C23H32Cl2N2O4S
chebi:124304				4-fluoro-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide		InChI=1S/C29H35FN4O5S/c1-20-16-34(21(2)19-35)29(36)15-23-14-25(32-40(37,38)26-7-4-24(30)5-8-26)6-9-27(23)39-28(20)18-33(3)17-22-10-12-31-13-11-22/h4-14,20-21,28,32,35H,15-19H2,1-3H3/t20-,21-,28+/m0/s1	570.678	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	KBGZPWAPJDTCOK-YHGPEZAFSA-N	C29H35FN4O5S		chebi:35358		lincs	LSM-35746;	;formula	C29H35FN4O5S
chebi:76427				trans-2-dodecenedioyl-CoA		977.80400	HDHLFIYFSWIQDJ-PZNLSDOMSA-N	(E)-2-dodecenedioyl-CoA	C33H54N7O19P3S	(E)-2-dodecenedioyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-11-carboxyundec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CCCCCCCCC(O)=O	InChI=1S/C33H54N7O19P3S/c1-33(2,28(46)31(47)36-14-13-22(41)35-15-16-63-24(44)12-10-8-6-4-3-5-7-9-11-23(42)43)18-56-62(53,54)59-61(51,52)55-17-21-27(58-60(48,49)50)26(45)32(57-21)40-20-39-25-29(34)37-19-38-30(25)40/h10,12,19-21,26-28,32,45-46H,3-9,11,13-18H2,1-2H3,(H,35,41)(H,36,47)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/b12-10+/t21-,26-,27-,28+,32-/m1/s1	trans-2-dodecenedioyl-coenzyme A		chebi:17984		formula	C33H54N7O19P3S
chebi:28517		chebi:19276	chebi:852		biphenyl-2,2',3-triol		[1,1'-biphenyl]-2,2',3-triol	2,2',3-Trihydroxybiphenyl	USBNIYMZDQVDSO-UHFFFAOYSA-N	biphenyl-2,2',3-triol	2,2',3-biphenyltriol	InChI=1S/C12H10O3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,13-15H	C12H10O3	C1(C2=CC=CC=C2O)=CC=CC(=C1O)O	202.206	3-(2-hydroxyphenyl)catechol				beilstein	2581185;	;cas	91368-55-7;	;kegg	C03569;	;formula	C12H10O3;	;um-bbd_compid	c0040
chebi:108626				1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		470.519	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CNC)[C@H](C)CO	C24H30N4O6	LUEPMRNQGZCFGP-VTJXTGGHSA-N	InChI=1S/C24H30N4O6/c1-14-11-28(15(2)12-29)23(30)17-5-4-6-18(22(17)34-21(14)10-25-3)27-24(31)26-16-7-8-19-20(9-16)33-13-32-19/h4-9,14-15,21,25,29H,10-13H2,1-3H3,(H2,26,27,31)/t14-,15-,21-/m1/s1				lincs	LSM-20026;	;formula	C24H30N4O6
chebi:108773				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		C22H31N5O5	445.513	InChI=1S/C22H31N5O5/c1-12-10-27(13(2)11-28)21(29)16-7-6-8-17(20(16)31-18(12)9-23-5)24-22(30)25-19-14(3)26-32-15(19)4/h6-8,12-13,18,23,28H,9-11H2,1-5H3,(H2,24,25,30)/t12-,13-,18-/m0/s1	MPDMLCBONFVZSW-LXIYXOSZSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CNC)[C@@H](C)CO		chebi:35618		lincs	LSM-20172;	;formula	C22H31N5O5
chebi:125409				2-[[2-[[2-[[[1-[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxopentyl]amino]-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methyl-1-oxopentyl]amino]-4-methylpentanoic acid		HVLRZNSDCCVRSL-UHFFFAOYSA-N	903.124	C43H74N12O9	InChI=1S/C43H74N12O9/c1-8-26(4)34(37(59)53-32(39(61)62)22-25(2)3)50-24-28(23-27-15-17-29(56)18-16-27)51-36(58)33-14-11-21-55(33)38(60)31(13-10-20-49-41(46)47)52-35(57)30(12-9-19-48-40(44)45)54-42(63)64-43(5,6)7/h15-18,25-26,28,30-34,50,56H,8-14,19-24H2,1-7H3,(H,51,58)(H,52,57)(H,53,59)(H,54,63)(H,61,62)(H4,44,45,48)(H4,46,47,49)	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NCC(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)OC(C)(C)C		chebi:16670		lincs	LSM-36895;	;formula	C43H74N12O9
chebi:79995				GW 3965		C33H31ClF3NO3	NAXSRXHZFIBFMI-UHFFFAOYSA-N	OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1	InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)	582.05200				cas	405911-09-3;	;lincs	LSM-2738;	;kegg	C15631;	;formula	C33H31ClF3NO3
chebi:124881				1-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)C)[C@@H](C)CO	INADRKJOEXIRSH-LZJCXSABSA-N	InChI=1S/C28H34N4O4/c1-18-15-32(19(2)17-33)27(34)23-14-21(12-13-25(23)36-26(18)16-31(3)4)29-28(35)30-24-11-7-9-20-8-5-6-10-22(20)24/h5-14,18-19,26,33H,15-17H2,1-4H3,(H2,29,30,35)/t18-,19-,26+/m0/s1	490.595	C28H34N4O4				lincs	LSM-36323;	;formula	C28H34N4O4
chebi:120600				2-(5-amino-1-tetrazolyl)-N-[(1-ethyl-3,5-dimethyl-4-pyrazolyl)methylideneamino]acetamide		InChI=1S/C11H17N9O/c1-4-19-8(3)9(7(2)16-19)5-13-14-10(21)6-20-11(12)15-17-18-20/h5H,4,6H2,1-3H3,(H,14,21)(H2,12,15,18)	PBQCPSIMELBFAM-UHFFFAOYSA-N	291.313	CCN1C(=C(C(=N1)C)C=NNC(=O)CN2C(=NN=N2)N)C	C11H17N9O				lincs	LSM-32043;	;formula	C11H17N9O
chebi:34877				N-Phenyl-2-naphthylamine		N(c1ccccc1)c1ccc2ccccc2c1	N-Phenyl-2-naphthylamine	2-Phenylaminonaphthalene	KEQFTVQCIQJIQW-UHFFFAOYSA-N	InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H	C16H13N	219.282	Neozone				cas	135-88-6;	;kegg	C14694;	;formula	C16H13N
chebi:7455				nalbuphine hydrochloride		N-Cyclobutylmethyl-14-hydroxydihydronormorphine hydrochloride	Nalbufina clorhidrato	[H+].[Cl-].O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CCC1)c45	C21H27NO4.HCl	393.90406	YZLZPSJXMWGIFH-BCXQGASESA-N	C21H28ClNO4	17-cyclobutylmethyl-4,5alpha-epoxymorphinan-3,6alpha,14-triol hydrochloride	Nalbuphine HCl	InChI=1S/C21H27NO4.ClH/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12;/h4-5,12,15-16,19,23-25H,1-3,6-11H2;1H/t15-,16+,19-,20-,21+;/m0./s1				beilstein	6761124;	;cas	23277-43-2;	;kegg	D00843;	;formula	C21H27NO4.HCl	C21H28ClNO4;	;drugbank	DB00844
chebi:36394				(R)-thiomorpholine-3-carboxylic acid		(3R)-thiomorpholine-3-carboxylic acid	147.19650	InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1	C5H9NO2S	OC(=O)[C@@H]1CSCCN1	JOKIQGQOKXGHDV-BYPYZUCNSA-N		chebi:17195		beilstein	6695291;	;formula	C5H9NO2S
chebi:68213				Gemmacolide K, (rel)-		InChI=1S/C33H43ClO15/c1-14(2)11-21(39)48-28-24(44-17(5)36)27(45-18(6)37)31(8)20(47-22(40)12-35)10-9-15(3)23(34)26-33(42,16(4)30(41)49-26)29(46-19(7)38)25(31)32(28)13-43-32/h9-10,14,16,20,23-29,35,42H,3,11-13H2,1-2,4-8H3/b10-9-/t16-,20-,23-,24+,25+,26-,27-,28+,29-,31+,32-,33-/m0/s1	[H][C@@]12OC(=O)[C@H](C)[C@@]1(O)[C@@H](OC(C)=O)[C@]1([H])[C@@](C)([C@@H](OC(=O)CO)\\C=C/C(=C)[C@@H]2Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@]11CO1	JDAZPYNSXYPAGN-IGYAXIRDSA-N	715.13900	C33H43ClO15				pmid	21721519;	;formula	C33H43ClO15
chebi:82358				N-Nitrosodi-n-propylamine		130.18820	YLKFDHTUAUWZPQ-UHFFFAOYSA-N	CCCN(CCC)N=O	C6H14N2O	InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3				cas	621-64-7;	;kegg	C19279;	;formula	C6H14N2O
chebi:72969				N-docosanoylsphingosine-1-phosphate(2-)		CerP(d18:1/22:0)	ZRTZYMMYLZPKEQ-GLQCRSEXSA-L	InChI=1S/C40H80NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(43)41-38(37-47-48(44,45)46)39(42)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,38-39,42H,3-32,34,36-37H2,1-2H3,(H,41,43)(H2,44,45,46)/p-2/b35-33+/t38-,39+/m0/s1	(2S,3R,4E)-2-(docosanoylamino)-3-hydroxyoctadec-4-en-1-yl phosphate	700.02420	C40H78NO6P	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])([O-])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	N-docosanoylsphing-4-enine-1-phosphate	N-(docosanoyl)sphing-4-enine-1-phosphate		chebi:57674		formula	C40H78NO6P
chebi:122188				3-bromo-N-[(tert-butylamino)-sulfanylidenemethyl]-4-methoxybenzamide		HAKCQNFJULULCS-UHFFFAOYSA-N	C13H17BrN2O2S	345.256	InChI=1S/C13H17BrN2O2S/c1-13(2,3)16-12(19)15-11(17)8-5-6-10(18-4)9(14)7-8/h5-7H,1-4H3,(H2,15,16,17,19)	CC(C)(C)NC(=S)NC(=O)C1=CC(=C(C=C1)OC)Br				lincs	LSM-33631;	;formula	C13H17BrN2O2S
chebi:131962				(3E)-octenoyl-CoA(4-)		trans-oct-3-enoyl-CoA(4-)	InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h7-8,16-18,22-24,28,39-40H,4-6,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b8-7+/t18-,22-,23-,24+,28-/m1/s1	(3E)-octenoyl-CoA	[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C/C=C/CCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	(3E)-octenoyl-coenzyme A(4-)	887.685	CSCVMTFVEARIET-WQIYAIRVSA-J	C29H44N7O17P3S	trans-oct-3-enoyl-coenzyme A(4-)	trans-3-octenoyl-CoA(4-)		chebi:77331	chebi:58521		pmid	11781327;	;formula	C29H44N7O17P3S
chebi:116383				4-[4-[(1-cyclopentyl-5-tetrazolyl)-pyridin-4-ylmethyl]-1-piperazinyl]phenol		C1CCC(C1)N2C(=NN=N2)C(C3=CC=NC=C3)N4CCN(CC4)C5=CC=C(C=C5)O	SMNMAHGKWFHKMC-UHFFFAOYSA-N	C22H27N7O	405.497	InChI=1S/C22H27N7O/c30-20-7-5-18(6-8-20)27-13-15-28(16-14-27)21(17-9-11-23-12-10-17)22-24-25-26-29(22)19-3-1-2-4-19/h5-12,19,21,30H,1-4,13-16H2				lincs	LSM-27837;	;formula	C22H27N7O
chebi:106304				sphingomyelin d18:1/16:0		702.5675384	sphingomyelin C16:0	[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*	C39H79N2O6P		chebi:72514	chebi:17636		formula	C39H79N2O6P
chebi:67365				pisonivanol		(2R,3R)-3,7-dihydroxy-5,6-dimethoxy-2-phenyl-2,3-dihydro-4H-chromen-4-one	COc1c(O)cc2O[C@@H]([C@@H](O)C(=O)c2c1OC)c1ccccc1	(2R,3R)-3,7-dihydroxy-5,6-dimethoxyflavanone	InChI=1S/C17H16O6/c1-21-16-10(18)8-11-12(17(16)22-2)13(19)14(20)15(23-11)9-6-4-3-5-7-9/h3-8,14-15,18,20H,1-2H3/t14-,15+/m0/s1	HERMXACAVKAURU-LSDHHAIUSA-N	C17H16O6	316.30530		chebi:38743	chebi:38749	chebi:48039		pmid	21542597;	;formula	C17H16O6;	;reaxys	21559748
chebi:18402		chebi:11898	chebi:1698	chebi:11897	chebi:20220	chebi:20219		3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid		CNWPIIOQKZNXBB-VCVMUKOKSA-N	InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1	C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestan-26-oic acid	450.65110	C27H46O5	3,7,12-trihydroxycholestan-26-oic acid	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid	coprocholic acid		chebi:35868	chebi:36835		beilstein	5384623;	;kegg	C04722;	;hmdb	HMDB03873	HMDB00601;	;formula	C27H46O5;	;lipid_maps_instance	LMST04030001;	;cas	547-98-8;	;reaxys	5384623
chebi:34395				4-Chloro-m-cresol		142.583	Chlorocresol	4-Chloro-m-cresol	CFKMVGJGLGKFKI-UHFFFAOYSA-N	4-Chloro-3-methylphenol	Cc1cc(O)ccc1Cl	C7H7ClO	InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3				cas	59-50-7;	;pdbechem	43M;	;kegg	C14331	D03468;	;formula	C7H7ClO
chebi:62116				6beta-hydroxyprogesterone hemisuccinate		6beta-hydroxyprogesterone 6-(hydrogen succinate)	P4-6beta-HS	progesterone 6-hemisuccinate	6beta-hydroxyhemisuccinate-progesterone	430.53390	(6beta)-6-(3-carboxy-1-oxopropoxy)pregn-4-ene-3,20-dione	InChI=1S/C25H34O6/c1-14(26)17-4-5-18-16-13-21(31-23(30)7-6-22(28)29)20-12-15(27)8-10-25(20,3)19(16)9-11-24(17,18)2/h12,16-19,21H,4-11,13H2,1-3H3,(H,28,29)/t16-,17+,18-,19-,21+,24+,25+/m0/s1	QYQJIYPYLWZOPR-BTGMICCMSA-N	[H][C@@]12C[C@@H](OC(=O)CCC(O)=O)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O	4-{[(6beta)-3,20-dioxopregn-4-en-6-yl]oxy}-4-oxobutanoic acid	C25H34O6		chebi:36885	chebi:36244	chebi:47909		cas	50909-93-8;	;reaxys	7365845;	;formula	C25H34O6;	;pmid	18791859
chebi:17352		chebi:11003	chebi:343	chebi:18687		(R)-mandelamide		151.16260	(R)-mandelamide	C8H9NO2	NC(=O)[C@H](O)c1ccccc1	InChI=1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/t7-/m1/s1	(R)-Mandelamide	(2R)-2-hydroxy-2-phenylacetamide	MAGPZHKLEZXLNU-SSDOTTSWSA-N		chebi:29347		kegg	C07301;	;formula	C8H9NO2
chebi:63297				DY-734(3-)		LFTFMFIQJOSXJH-UHFFFAOYSA-K	2-(5-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	C40H49N2O15S4	DY-734 trianion	[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C	InChI=1S/C40H52N2O15S4/c1-39(2,3)37-26-29(32-17-15-30(27-35(32)57-37)41(20-9-23-58(45,46)47)21-10-24-59(48,49)50)12-6-5-7-13-36-40(4,19-8-14-38(43)44)33-28-31(61(54,55)56)16-18-34(33)42(36)22-11-25-60(51,52)53/h5-7,12-13,15-18,26-28H,8-11,14,19-25H2,1-4H3,(H4-,43,44,45,46,47,48,49,50,51,52,53,54,55,56)/p-3	926.08100		chebi:33554		formula	C40H49N2O15S4
chebi:118618				N-cyclobutyl-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[oxo(propylamino)methyl]amino]-2-oxanyl]acetamide		YUDVUYFJPOOWEQ-BFHYXJOUSA-N	CCCNC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CC(=O)NC2CCC2	327.420	InChI=1S/C16H29N3O4/c1-2-8-17-16(22)19-13-7-6-12(23-14(13)10-20)9-15(21)18-11-4-3-5-11/h11-14,20H,2-10H2,1H3,(H,18,21)(H2,17,19,22)/t12-,13+,14+/m0/s1	C16H29N3O4				lincs	LSM-30067;	;formula	C16H29N3O4
chebi:60569				alpha-D-Kdo-4P-(2->6)-beta-D-GlcNAc		[H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO	KJVNOGZMYBTEOQ-BLBQGMMYSA-N	C16H28NO16P	521.36440	Kdo-4P-GlcNAc	InChI=1S/C16H28NO16P/c1-5(19)17-9-12(23)10(21)8(31-14(9)24)4-30-16(15(25)26)2-7(33-34(27,28)29)11(22)13(32-16)6(20)3-18/h6-14,18,20-24H,2-4H2,1H3,(H,17,19)(H,25,26)(H2,27,28,29)/t6-,7-,8-,9-,10-,11-,12-,13-,14-,16-/m1/s1	2-acetamido-2-deoxy-6-O-(3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl)-beta-D-glucopyranose	3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranose				pmid	9044290;	;formula	C16H28NO16P
chebi:93617				N-(3-oxo-2-phenyl-1,2-benzothiazol-5-yl)acetamide		InChI=1S/C15H12N2O2S/c1-10(18)16-11-7-8-14-13(9-11)15(19)17(20-14)12-5-3-2-4-6-12/h2-9H,1H3,(H,16,18)	C15H12N2O2S	OKDOWSAOKIDKJI-UHFFFAOYSA-N	CC(=O)NC1=CC2=C(C=C1)SN(C2=O)C3=CC=CC=C3	284.335				lincs	LSM-4076;	;formula	C15H12N2O2S
chebi:82408				1,4-Bis(chloromethoxymethyl)benzene		235.10700	C10H12Cl2O2	InChI=1S/C10H12Cl2O2/c11-7-13-5-9-1-2-10(4-3-9)6-14-8-12/h1-4H,5-8H2	ClCOCc1ccc(COCCl)cc1	BXIVHTWXKYBJEM-UHFFFAOYSA-N		chebi:59859		cas	56894-91-8;	;kegg	C19349;	;formula	C10H12Cl2O2
chebi:94559				2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]-1-piperazinyl]ethoxy]acetic acid		C1CN(CCN1CCOCC(=O)O)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl	ZKLPARSLTMPFCP-OAQYLSRUSA-N	C21H25ClN2O3	388.889	InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1				lincs	LSM-5412;	;formula	C21H25ClN2O3
chebi:35708				rosane		InChI=1S/C20H36/c1-6-19(4)12-13-20(5)15(14-19)9-10-16-17(20)8-7-11-18(16,2)3/h15-17H,6-14H2,1-5H3/t15-,16-,17-,19-,20-/m1/s1	rosane	[H][C@]12CC[C@]3([H])[C@@]([H])(CCCC3(C)C)[C@]1(C)CC[C@@](C)(CC)C2	276.49984	C20H36	CZEZFPXHDTYEBI-UNNPPQAFSA-N				formula	C20H36
chebi:30369				pentacyanonickelate(2-)		188.78060	InChI=1S/5CN.Ni/c5*1-2;/q;;;;;-2	pentacyanidonickelate(2-)	N#C[Ni--](C#N)(C#N)(C#N)C#N	pentacyanidonickelate(III)	[Ni(CN)5](2-)	YUMJGKSXLMJMDG-UHFFFAOYSA-N	C5N5Ni				molbase	65;	;formula	C5N5Ni
chebi:99450				4-[3-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[4-morpholinyl(oxo)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]benzonitrile		C31H34N4O4S	IMNSYTYGXZBRLR-PDBZVODSSA-N	558.693	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)N5CCOCC5	InChI=1S/C31H34N4O4S/c1-31(2,3)40(38)35-20-25-18-26(30(37)34-12-15-39-16-13-34)33-29(28(25)27(35)11-14-36)24-6-4-5-23(17-24)22-9-7-21(19-32)8-10-22/h4-10,17-18,27,36H,11-16,20H2,1-3H3/t27-,40-/m0/s1		chebi:18379		lincs	LSM-10829;	;formula	C31H34N4O4S
chebi:72038				phosphatidylserine 28:2(1-)		PS(28:2)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	C34H61NO10P	phosphatidylserine(28:2)	674.8226	PS 28:2		chebi:57262		formula	C34H61NO10P
chebi:114226				3-[1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]-6-methylpyran-2,4-dione		C17H16O7	332.305	InChI=1S/C17H16O7/c1-9-6-12(19)15(17(21)24-9)11(18)5-4-10-7-13(22-2)16(20)14(8-10)23-3/h4-8,18,20H,1-3H3	ANTDONGDPORXMP-UHFFFAOYSA-N	CC1=CC(=O)C(=C(C=CC2=CC(=C(C(=C2)OC)O)OC)O)C(=O)O1		chebi:51683		lincs	LSM-25687;	;formula	C17H16O7
chebi:66167				gamma-sanshool		(2E,4E,8Z,10E,12E)-N-(2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide	InChI=1S/C18H27NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h4-9,12-15,17H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8-,13-12+,15-14+	C18H27NO	C\\C=C\\C=C\\C=C/CC\\C=C\\C=C\\C(=O)NCC(C)C	273.41310	KVUKDCFEXVWYBN-JDXPBYPHSA-N		chebi:51751		reaxys	4682020;	;formula	C18H27NO;	;pmid	17202689
chebi:68243				platensimycin A1 methyl ester		DNQXWIUWKPRGGF-OHIQKDTISA-N	471.49970	C25H29NO8	[H][C@]12C[C@]3([H])O[C@@]1(C)[C@H](O)[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(=O)OC)c2O)[C@]31[H]	InChI=1S/C25H29NO8/c1-23(8-7-17(29)26-18-14(27)5-4-13(19(18)30)21(31)33-3)16(28)6-9-25-11-12-10-15(20(23)25)34-24(12,2)22(25)32/h4-6,9,12,15,20,22,27,30,32H,7-8,10-11H2,1-3H3,(H,26,29)/t12-,15+,20+,22+,23-,24-,25-/m1/s1	methyl 2,4-dihydroxy-3-({3-[(1S,4aS,5R,6R,7S,9S,9aR)-5-hydroxy-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)benzoate		chebi:35681	chebi:25248	chebi:37622	chebi:3992	chebi:37407		pmid	21214253;	;formula	C25H29NO8
chebi:30991				tris(ethylenediamine)iron(3+)		[H][N]1([H])CC[N]([H])([H])[Fe+3]1123[N]([H])([H])CC[N]1([H])[H].[H][N]2([H])CC[N]3([H])[H]	tris(ethylenediamine)iron(3+)	236.14020	tris(ethylenediamine)iron(III)	C6H24FeN6	InChI=1S/3C2H8N2.Fe/c3*3-1-2-4;/h3*1-4H2;/q;;;+3	NLOZXXSIEHRGPX-UHFFFAOYSA-N	[FeEn3](3+)	[Fe(en)3](3+)				gmelin	985414;	;molbase	112;	;formula	C6H24FeN6
chebi:125994				(6R,7R,8R)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C18H21BrN2O3/c19-13-6-4-11(5-7-13)17-14-8-20(18(24)12-2-1-3-12)9-16(23)21(14)15(17)10-22/h4-7,12,14-15,17,22H,1-3,8-10H2/t14-,15-,17+/m0/s1	393.275	UUBPIIFPPMSEHX-YQQAZPJKSA-N	C1CC(C1)C(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br	C18H21BrN2O3				lincs	LSM-37561;	;formula	C18H21BrN2O3
chebi:77519				3-pentanol		(C2H5)2CHOH	CCC(O)CC	AQIXEPGDORPWBJ-UHFFFAOYSA-N	Diethyl carbinol	1-Ethyl-1-propanol	sec-Pentyl alcohol	88.14820	3-Pentyl alcohol	pentan-3-ol	InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3	sec-Amyl alcohol	sec-Pentanol	Pentanol-3	C5H12O		chebi:35681		wikipedia	3-Pentanol;	;cas	584-02-1;	;formula	C5H12O;	;beilstein	1730964;	;pmid	21766958	21280746	23590828	23698768	21619052;	;reaxys	1730964
chebi:110319				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		C24H30N2O7S	YUJPPMQDMPRDFH-OITMPTDNSA-N	490.571	CCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)OC	InChI=1S/C24H30N2O7S/c1-3-9-25-23(28)13-17-12-20-19-10-15(7-8-21(19)33-24(20)22(14-27)32-17)26-34(29,30)18-6-4-5-16(11-18)31-2/h4-8,10-11,17,20,22,24,26-27H,3,9,12-14H2,1-2H3,(H,25,28)/t17-,20-,22+,24+/m1/s1		chebi:35358		lincs	LSM-21768;	;formula	C24H30N2O7S
chebi:82765				1,2-dioctanoyl-sn-glycerol 3-diphosphate(3-)		MBDSUZSCJLRKPC-QGZVFWFLSA-K	501.42380	InChI=1S/C19H38O11P2/c1-3-5-7-9-11-13-18(20)27-15-17(16-28-32(25,26)30-31(22,23)24)29-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,25,26)(H2,22,23,24)/p-3/t17-/m1/s1	1,2-dioctanoyl-sn-glycero-3-diphosphate	C19H35O11P2	CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])([O-])=O)OC(=O)CCCCCCC		chebi:59996		pmid	17590538;	;formula	C19H35O11P2
chebi:93467				4-[(1-methyl-2-oxo-4-quinolinyl)oxy]-N-(4-pyridin-4-yl-2-pyridinyl)butanamide		C24H22N4O3	CN1C2=CC=CC=C2C(=CC1=O)OCCCC(=O)NC3=NC=CC(=C3)C4=CC=NC=C4	FECDNNKZAXOAIW-UHFFFAOYSA-N	InChI=1S/C24H22N4O3/c1-28-20-6-3-2-5-19(20)21(16-24(28)30)31-14-4-7-23(29)27-22-15-18(10-13-26-22)17-8-11-25-12-9-17/h2-3,5-6,8-13,15-16H,4,7,14H2,1H3,(H,26,27,29)	414.457				lincs	LSM-3881;	;formula	C24H22N4O3
chebi:116920				N-[2-(2-furanylmethylthio)ethyl]-4-methoxybenzenesulfonamide		USPLJRSUCIQBTC-UHFFFAOYSA-N	327.422	InChI=1S/C14H17NO4S2/c1-18-12-4-6-14(7-5-12)21(16,17)15-8-10-20-11-13-3-2-9-19-13/h2-7,9,15H,8,10-11H2,1H3	COC1=CC=C(C=C1)S(=O)(=O)NCCSCC2=CC=CO2	C14H17NO4S2		chebi:35358		lincs	LSM-28370;	;formula	C14H17NO4S2
chebi:100925				2-[(2R,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide		C21H22Cl2N2O5S	C1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	485.383	LRDWIZFOJOHHOT-XPGWFJOJSA-N	InChI=1S/C21H22Cl2N2O5S/c22-17-8-6-14(10-18(17)23)12-24-21(27)11-15-7-9-19(20(13-26)30-15)25-31(28,29)16-4-2-1-3-5-16/h1-10,15,19-20,25-26H,11-13H2,(H,24,27)/t15-,19+,20+/m1/s1		chebi:35358		lincs	LSM-12298;	;formula	C21H22Cl2N2O5S
chebi:27376		chebi:6813		methanesulfonic acid		Methansulfonsaeure	Methanesulfonic acid	methylsulfonic acid	methanesulfonic acid	AFVFQIVMOAPDHO-UHFFFAOYSA-N	InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)	96.10666	CS(O)(=O)=O	CH4O3S		chebi:47901		wikipedia	Methanesulfonic_acid;	;beilstein	1446024;	;kegg	C11145;	;gmelin	1681;	;formula	CH4O3S;	;cas	75-75-2;	;reaxys	1446024;	;metacyc	CPD-3746;	;pmid	24593036	24304088
chebi:70732				lurasidone hydrochloride		Latuda	lurasidone monohydrochloride	InChI=1S/C28H36N4O2S.ClH/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26;/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2;1H/t18-,19+,20-,21-,24+,25-;/m0./s1	C28H37ClN4O2S	4-(1,2-benzothiazol-3-yl)-1-{[(1R,2R)-2-{[(3aR,4S,7R,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]methyl}cyclohexyl]methyl}piperazin-1-ium chloride	Cl.[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(=O)N(C[C@@H]1CCCC[C@H]1CN1CCN(CC1)c1nsc3ccccc13)C2=O	Lurasidone HCl	(3aR,4S,7R,7aS)-2-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione hydrochloride	NEKCRUIRPWNMLK-SCIYSFAVSA-N	SM 13496	529.13700				wikipedia	Lurasidone_hydrochloride;	;kegg	D04820;	;formula	C28H37ClN4O2S;	;cas	367514-88-3;	;patent	EP1652848;	;pmid	22828971	22778856	21555300	22072817	22545643	21935296	21372761	21446639;	;reaxys	14540570
chebi:77947				(S)-versiconol(1-)		InChI=1S/C18H16O8/c19-2-1-7(6-20)13-12(23)5-10-15(17(13)25)18(26)14-9(16(10)24)3-8(21)4-11(14)22/h3-5,7,19-23,25H,1-2,6H2/p-1/t7-/m1/s1	C18H15O8	ZLIRCPWCWHTYNP-SSDOTTSWSA-M	OCC[C@H](CO)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O	6-[(2S)-1,4-dihydroxybutan-2-yl]-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-olate	359.30740	(S)-versiconol				formula	C18H15O8
chebi:88040				ketomycolate type-3 (XIII'')		(CH2)l.(CH2)m.(CH2)n.(CH2)p.(CH2)q.C13H19O4	(Z)-cyclopropyl-(Z)-Delta-oxomycolate	0.0		chebi:25436		pmid	12055308;	;formula	(CH2)l.(CH2)m.(CH2)n.(CH2)p.(CH2)q.C13H19O4
chebi:130753				LSM-42302		C25H31N3O2	InChI=1S/C25H31N3O2/c1-2-6-19-8-10-21(11-9-19)25-22-17-27(13-3-4-14-28(22)23(25)18-29)24(30)15-20-7-5-12-26-16-20/h2,5-12,16,22-23,25,29H,3-4,13-15,17-18H2,1H3/t22-,23+,25-/m0/s1	GUCNCJYSBNWKMH-ARNLJNQMSA-N	CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CN=CC=C4	405.533				lincs	LSM-42302;	;formula	C25H31N3O2
chebi:39645				methyl 2-\{[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl\}benzoate		364.37750	methyl 2-{[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate	ZDXMLEQEMNLCQG-UHFFFAOYSA-N	InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)	METHYL 2-[({[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]CARBONYL}AMINO)SULFONYL]BENZOATE	C15H16N4O5S	[H]N(C(=O)N([H])S(=O)(=O)c1c([H])c([H])c([H])c([H])c1C(=O)OC([H])([H])[H])c1nc(c([H])c(n1)C([H])([H])[H])C([H])([H])[H]		chebi:36054		pdbechem	1SM;	;formula	C15H16N4O5S
chebi:94120				3-[2-(1-piperidinyl)ethylthio]-5H-[1,2,4]triazino[5,6-b]indole		C16H19N5S	DRVRCPIXTBQSMC-UHFFFAOYSA-N	InChI=1S/C16H19N5S/c1-4-8-21(9-5-1)10-11-22-16-18-15-14(19-20-16)12-6-2-3-7-13(12)17-15/h2-3,6-7H,1,4-5,8-11H2,(H,17,18,20)	313.422	C1CCN(CC1)CCSC2=NC3=C(C4=CC=CC=C4N3)N=N2				lincs	LSM-4728;	;formula	C16H19N5S
chebi:36869				hexazine		hexazine	n1nnnnn1	YRBKSJIXFZPPGF-UHFFFAOYSA-N	N6	hexaazabenzene	84.04044	InChI=1S/N6/c1-2-4-6-5-3-1		chebi:36868		gmelin	1819;	;formula	N6
chebi:35485				adenosine 1-oxide		InChI=1S/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6-,7-,10-/m1/s1	VYSCKHGOLQAMAT-KQYNXXCUSA-N	adenosine 1-oxide	C10H13N5O5	adenosine N1-oxide	Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1=O	283.24092		chebi:22260		beilstein	1160664;	;formula	C10H13N5O5
chebi:32837				L-serinium		106.10056	(1S)-1-carboxy-2-hydroxyethanaminium	L-serinium	MTCFGRXMJLQNBG-REOHCLBHSA-O	[NH3+][C@@H](CO)C(O)=O	InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/t2-/m0/s1	L-serine cation	C3H8NO3		chebi:32846		formula	C3H8NO3
chebi:78721				tetramethylrhodamine ethyl ester(1+)		InChI=1S/C26H27N2O3/c1-6-30-26(29)20-10-8-7-9-19(20)25-21-13-11-17(27(2)3)15-23(21)31-24-16-18(28(4)5)12-14-22(24)25/h7-16H,6H2,1-5H3/q+1	CCOC(=O)c1ccccc1-c1c2ccc(cc2oc2cc(ccc12)=[N+](C)C)N(C)C	415.50360	6-(dimethylamino)-9-[2-(ethoxycarbonyl)phenyl]-N,N-dimethyl-3H-xanthen-3-iminium	TMRE	PQMJQYONVLIFOV-UHFFFAOYSA-N	C26H27N2O3				pmid	16010853	11933013	21724814	16052167	16256133;	;formula	C26H27N2O3
chebi:5634				hederagenin 3-O-arabinoside		C35H56O8	3beta-O-alpha-L-arabinopyranosyl hederagenin	3beta-(alpha-L-arabinopyranosyloxy)-23-hydroxyolean-12-en-28-oic acid	Cauloside A	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O	604.81430	InChI=1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22-,23+,24+,25-,26-,27+,28-,31-,32-,33+,34+,35-/m0/s1	QUBNLZCADIYAFW-RITZIESXSA-N	Leontoside A		chebi:35868	chebi:37782		kegg	C08953;	;formula	C35H56O8;	;cas	17184-21-3;	;pmid	19152225	10319113;	;knapsack	C00003527;	;reaxys	4241078
chebi:112293				3-ethyl-1-(2-furanylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea		POGDIIFPZYLQSV-UHFFFAOYSA-N	399.465	InChI=1S/C20H21N3O4S/c1-2-21-20(28)23(12-15-4-3-5-25-15)11-14-8-13-9-17-18(27-7-6-26-17)10-16(13)22-19(14)24/h3-5,8-10H,2,6-7,11-12H2,1H3,(H,21,28)(H,22,24)	CCNC(=S)N(CC1=CC=CO1)CC2=CC3=CC4=C(C=C3NC2=O)OCCO4	C20H21N3O4S				lincs	LSM-23705;	;formula	C20H21N3O4S
chebi:84772				1-nitroguanidine derivative		1-nitroguanidine derivatives	[O-][N+](=O)N([*])C(=N[*])N([*])[*]	CN4O2R4				formula	CN4O2R4
chebi:127927				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		INBITKGVNBCCNN-XDAUYTPDSA-N	C34H43N5O6	617.736	InChI=1S/C34H43N5O6/c1-23-20-39(24(2)22-40)34(43)29-19-28(37-32(41)26-10-14-35-15-11-26)8-9-30(29)45-25(3)7-5-6-18-44-31(23)21-38(4)33(42)27-12-16-36-17-13-27/h8-17,19,23-25,31,40H,5-7,18,20-22H2,1-4H3,(H,37,41)/t23-,24+,25-,31-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4		chebi:24995		lincs	LSM-39483;	;formula	C34H43N5O6
chebi:71614				(25R)-Delta(7)-dafachronic acid		InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/t17-,18-,19+,22-,23+,24+,26+,27-/m1/s1	[H][C@@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC[C@@H](C)C(O)=O)[C@@]1(C)CCC(=O)C2	SQTAVUCHOVVOFD-QAIVWSEESA-N	(25R)-3-ketocholest-7-en-26-oic acid	(5alpha,25R)-3-oxocholest-7-en-26-oic acid	414.62060	C27H42O3		chebi:71598	chebi:25384		pmid	19196833	16529801;	;formula	C27H42O3;	;reaxys	18860643
chebi:90987				3-deoxy-D-glycero-beta-D-galacto-nonulosonate 9-phosphate(3-)		O1[C@@]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)([C@H](O)[C@@H](O)C[C@]1(C([O-])=O)O)[H]	KIZXPTJSEKWTPW-YOQZMRDMSA-K	InChI=1S/C9H17O12P/c10-3-1-9(16,8(14)15)21-7(5(3)12)6(13)4(11)2-20-22(17,18)19/h3-7,10-13,16H,1-2H2,(H,14,15)(H2,17,18,19)/p-3/t3-,4+,5+,6+,7+,9-/m0/s1	3-deoxy-9-O-phosphonato-D-glycero-beta-D-galacto-non-2-ulopyranosonate	345.174	C9H14O12P	3-deoxy-D-glycero-D-galacto-nononate 9-phosphate		chebi:63551		metacyc	CPD-10735;	;formula	C9H14O12P;	;pmid	18986982	23848398
chebi:106762				1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C31H46N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,36H,10-12,17,19-21H2,1-6H3,(H,32,38)/t22-,23+,24-,29-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3	KAHNNCGHTWSOBA-CDLOMYRSSA-N	554.722	C31H46N4O5		chebi:24995		lincs	LSM-18117;	;formula	C31H46N4O5
chebi:106549				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@H]([C@H](CN(C2=O)C)OC)C)C	NSJHBAKZFARZIY-GLJUWKHASA-N	C20H31N3O4	377.479	InChI=1S/C20H31N3O4/c1-6-19(24)22-15-7-8-17-16(9-15)20(25)23(4)11-18(26-5)13(2)10-21-14(3)12-27-17/h7-9,13-14,18,21H,6,10-12H2,1-5H3,(H,22,24)/t13-,14+,18+/m1/s1		chebi:24995		lincs	LSM-17907;	;formula	C20H31N3O4
chebi:131087				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		559.697	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO	InChI=1S/C33H41N3O5/c1-23-19-36(24(2)22-37)33(39)18-27-17-28(34-32(38)16-25-8-6-5-7-9-25)12-15-30(27)41-31(23)21-35(3)20-26-10-13-29(40-4)14-11-26/h5-15,17,23-24,31,37H,16,18-22H2,1-4H3,(H,34,38)/t23-,24-,31+/m1/s1	FCJPELNAJUOLHS-GQIGMWPISA-N	C33H41N3O5		chebi:22160		lincs	LSM-42635;	;formula	C33H41N3O5
chebi:108274				N-[[2-cyanoethyl(methyl)amino]-sulfanylidenemethyl]-4-(4-morpholinylsulfonyl)benzamide		SWUCYXHWVXHDMP-UHFFFAOYSA-N	C16H20N4O4S2	CN(CCC#N)C(=S)NC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCOCC2	InChI=1S/C16H20N4O4S2/c1-19(8-2-7-17)16(25)18-15(21)13-3-5-14(6-4-13)26(22,23)20-9-11-24-12-10-20/h3-6H,2,8-12H2,1H3,(H,18,21,25)	396.487		chebi:35358		lincs	LSM-19651;	;formula	C16H20N4O4S2
chebi:98293				N-[(2R,4aR,12aS)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-4-carboxamide		CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=CSC=N5)C(=O)N3C	513.611	MBWHXZFHLNKYMT-NQSCKRDGSA-N	InChI=1S/C25H31N5O5S/c1-28-7-9-30(10-8-28)23(31)12-17-4-5-20-22(35-17)13-34-21-6-3-16(11-18(21)25(33)29(20)2)27-24(32)19-14-36-15-26-19/h3,6,11,14-15,17,20,22H,4-5,7-10,12-13H2,1-2H3,(H,27,32)/t17-,20-,22-/m1/s1	C25H31N5O5S				lincs	LSM-9672;	;formula	C25H31N5O5S
chebi:79865				6beta,11alpha-Dihydroxyprogesterone		KDHBHXVDYRGRDL-KDZLLLCRSA-N	C21H30O4	6beta,11alpha-Dihydroxypregn-4-ene-3,20-dione	CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	346.46050	InChI=1S/C21H30O4/c1-11(22)14-4-5-15-13-9-17(24)16-8-12(23)6-7-20(16,2)19(13)18(25)10-21(14,15)3/h8,13-15,17-19,24-25H,4-7,9-10H2,1-3H3/t13-,14+,15-,17+,18+,19+,20-,21+/m0/s1				kegg	C15363;	;formula	C21H30O4
chebi:97683				3-(2-fluorophenyl)-1-[(2S,3R)-4-[(4-fluorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-1-[(2R)-1-hydroxypropan-2-yl]urea		499.573	DYSXQKGXYVAXRN-JKSBSHDWSA-N	C23H31F2N3O5S	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC	InChI=1S/C23H31F2N3O5S/c1-16(13-28(17(2)15-29)23(30)26-21-8-6-5-7-20(21)25)22(33-4)14-27(3)34(31,32)19-11-9-18(24)10-12-19/h5-12,16-17,22,29H,13-15H2,1-4H3,(H,26,30)/t16-,17+,22-/m0/s1		chebi:35358		lincs	LSM-9062;	;formula	C23H31F2N3O5S
chebi:66414				(2S),(2''S)-8,8''-5',5''-tetrahydroxy-7,7''-3,3''-4,4''-hexamethoxy-5,5''-biflavan		662.67970	COc1cc(c2CC[C@H](Oc2c1O)c1cc(O)c(OC)c(OC)c1)-c1cc(OC)c(O)c2O[C@@H](CCc12)c1cc(O)c(OC)c(OC)c1	(2S)-2-(3-hydroxy-4,5-dimethoxyphenyl)-5-[(2S)-8-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-5-yl]-7-methoxy-3,4-dihydro-2H-chromen-8-ol	(M/P),(2S),(2''S)-8,8''-5',5''-tetrahydroxy-7,7''-3,3''-4,4''-hexamethoxy-5,5''-biflavan	(2S,2'S)-2,2'-bis(3-hydroxy-4,5-dimethoxyphenyl)-7,7'-dimethoxy-3,3',4,4'-tetrahydro-2H,2'H-5,5'-bichromene-8,8'-diol	GBQSWSKEZIAPTN-UIOOFZCWSA-N	InChI=1S/C36H38O12/c1-41-27-15-21(19-7-9-25(47-33(19)31(27)39)17-11-23(37)35(45-5)29(13-17)43-3)22-16-28(42-2)32(40)34-20(22)8-10-26(48-34)18-12-24(38)36(46-6)30(14-18)44-4/h11-16,25-26,37-40H,7-10H2,1-6H3/t25-,26-/m0/s1	C36H38O12		chebi:72585		pmid	2045815;	;formula	C36H38O12
chebi:9529				3-(4-bromophenylimino)tetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-3-one		UXHCYSLUHBOEGI-KAMYIIQDSA-N	326.213	C12H12BrN3OS	5-(4-Bromophenylimino)-3,4-tetramethylene-1,3,4-thiadiazolidin-2-one	InChI=1S/C12H12BrN3OS/c13-9-3-5-10(6-4-9)14-11-15-7-1-2-8-16(15)12(17)18-11/h3-6H,1-2,7-8H2/b14-11-	Brc1ccc(cc1)\\N=c1/sc(=O)n2CCCCn12				kegg	C10973;	;formula	C12H12BrN3OS
chebi:50033				(-)-alpha-thujene		136.23404	(1R,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene	[H][C@]12C[C@]1(CC=C2C)C(C)C	(1R,5S)-5-isopropyl-2-methylbicyclo[3.1.0]hex-2-ene	InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m1/s1	C10H16	KQAZVFVOEIRWHN-NXEZZACHSA-N		chebi:50031		cas	3917-48-4;	;formula	C10H16
chebi:86694				lignin cw compound-154		288.099773612	InChI=1S/C16H16O5/c1-19-14-5-3-4-6-15(14)21-10-13(18)11-7-8-12(17)16(9-11)20-2/h3-9,17H,10H2,1-2H3	C16H16O5	COC1=CC=CC=C1OCC(C=2C=CC(=C(C2)OC)O)=O	PXLXMWIORONBIJ-UHFFFAOYSA-N		chebi:76224		formula	C16H16O5
chebi:2937				avenacoside A		InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-38(61)36(59)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-45-39(62)35(58)32(55)21(2)66-45)41(64)42(30(18-54)70-47)71-46-40(63)37(60)34(57)29(17-53)69-46/h6,20-21,23-47,52-64H,7-19H2,1-5H3/t20-,21-,23-,24+,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43+,44+,45-,46-,47+,48-,49-,50-,51-/m0/s1	XNKSKPFVXMYCKU-QTPGKRPGSA-N	avenacoside A	[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	nuatigenin 3-O-{alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside}-26-O-beta-D-glucopyranoside	1063.18300	(3beta,22S,25S)-3-{[6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranosyl]oxy}-22,25-epoxyfurost-5-en-26-yl beta-D-glucopyranoside	C51H82O23		chebi:22798		kegg	C08887;	;hmdb	HMDB33815;	;formula	C51H82O23;	;agr	IND20378495	IND43646188	IND20378448;	;reaxys	22997420;	;knapsack	C00003564;	;pmid	21240840	22972708	11043466
chebi:102964				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4CC4	C19H26N2O6S	InChI=1S/C19H26N2O6S/c1-28(24,25)21-12-4-5-16-14(6-12)15-7-13(26-17(10-22)19(15)27-16)8-18(23)20-9-11-2-3-11/h4-6,11,13,15,17,19,21-22H,2-3,7-10H2,1H3,(H,20,23)/t13-,15+,17+,19-/m1/s1	410.486	YSCGDHRCRJHNHR-FDZBUTDGSA-N		chebi:35358		lincs	LSM-14310;	;formula	C19H26N2O6S
chebi:5980				Isoalangiside		Isoalangiside	505.515	InChI=1S/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1	COc1cc2CCN3[C@@H](C[C@H]4[C@@H](C=C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C4C3=O)c2cc1O	BCYNGTTVQNJTCV-ONGZBVEHSA-N	C25H31NO10				cas	57128-91-3;	;kegg	C11815;	;knapsack	C00027550;	;formula	C25H31NO10
chebi:76137				(+)-trans-epsilon-viniferin		InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m0/s1	C28H22O6	454.47070	Oc1ccc(\\C=C\\c2cc(O)cc3O[C@@H]([C@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1	5-{(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol	FQWLMRXWKZGLFI-BQYFGGCBSA-N				reaxys	7233801;	;formula	C28H22O6
chebi:64772				N-carbamoyl-L-cysteinate(1-)		163.17500	C4H7N2O3S	APFSAMXTZRYBKF-REOHCLBHSA-M	NC(=O)N[C@@H](CS)C([O-])=O	N-carbamoyl-L-cysteine	(2R)-2-(carbamoylamino)-3-sulfanylpropanoate	InChI=1S/C4H8N2O3S/c5-4(9)6-2(1-10)3(7)8/h2,10H,1H2,(H,7,8)(H3,5,6,9)/p-1/t2-/m0/s1		chebi:59874		pmid	22350333;	;formula	C4H7N2O3S
chebi:7443				nabumetone		4-(6-Methoxy-2-naphthalenyl)-2-butanone	nabumetonum	228.28630	InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3	nabumetone	4-(6-Methoxy-2-naphthyl)-2-butanone	BLXXJMDCKKHMKV-UHFFFAOYSA-N	nabumetona	COc1ccc2cc(CCC(C)=O)ccc2c1	Relafen	C15H16O2		chebi:51867	chebi:48851		wikipedia	Nabumetone;	;cas	42924-53-8;	;pdbechem	NBO;	;kegg	D00425;	;hmdb	HMDB14604;	;formula	C15H16O2;	;beilstein	2103472;	;drugbank	DB00461;	;pmid	24083957	23132511	24074034	23020786	23225308	22381180	22028826	23781467	22298755	23806470	23781476	21898684	22605805	21650014	23584048	22977877	23129452	21532165	21674107;	;lincs	LSM-3453;	;reaxys	2103472
chebi:127360				1-[[(3S,9S,10S)-16-[(3,5-dimethyl-4-isoxazolyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		C31H49N5O8S	651.817	InChI=1S/C31H49N5O8S/c1-19(2)32-31(39)35(8)17-28-20(3)16-36(21(4)18-37)30(38)26-15-25(34-45(40,41)29-23(6)33-44-24(29)7)12-13-27(26)43-22(5)11-9-10-14-42-28/h12-13,15,19-22,28,34,37H,9-11,14,16-18H2,1-8H3,(H,32,39)/t20-,21+,22-,28+/m0/s1	YFGRIXDADSVNPT-KJZXJLKKSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-38918;	;formula	C31H49N5O8S
chebi:110124				(2S)-2-[(4R,5S)-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C29H37FN2O5S/c1-21-17-32(22(2)20-33)38(34,35)29-11-9-23(8-10-25-6-4-5-7-26(25)30)16-27(29)37-28(21)19-31(3)18-24-12-14-36-15-13-24/h4-7,9,11,16,21-22,24,28,33H,12-15,17-20H2,1-3H3/t21-,22+,28-/m1/s1	WFHCWVTWIFSLHF-RZIGYZOXSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	544.680	C29H37FN2O5S				lincs	LSM-21551;	;formula	C29H37FN2O5S
chebi:112035				3-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C26H35N3O5	InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-13-20(27-25(30)19-8-7-9-21(12-19)32-5)10-11-22(23)26(31)29(4)15-24(17)33-6/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18-,24+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C	VOXXDJJXVVGJRQ-LLJLJFOGSA-N	469.574		chebi:24995		lincs	LSM-23448;	;formula	C26H35N3O5
chebi:127556				(1R,5S)-7-[4-(4-methylphenyl)phenyl]-N-propyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide		FXEYAHJMEHBCBW-WCRBZPEASA-N	349.470	CCCNC(=O)N1[C@@H]2CNC[C@H]1C2C3=CC=C(C=C3)C4=CC=C(C=C4)C	C22H27N3O	InChI=1S/C22H27N3O/c1-3-12-24-22(26)25-19-13-23-14-20(25)21(19)18-10-8-17(9-11-18)16-6-4-15(2)5-7-16/h4-11,19-21,23H,3,12-14H2,1-2H3,(H,24,26)/t19-,20+,21?				lincs	LSM-39113;	;formula	C22H27N3O
chebi:94340				LSM-4991		InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)	1664.895	NSFFHOGKXHRQEW-UHFFFAOYSA-N	C72H85N19O18S5	CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=O)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)C(=CC)NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C%10=NC(=CS%10)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C		chebi:23449		lincs	LSM-4991;	;formula	C72H85N19O18S5
chebi:131945				diacylglycerol 33:3		C(O*)C(O*)CO*	576.892	DG 33:3	C36H64O5	diacylglycerol (33:3)		chebi:18035		formula	C36H64O5
chebi:35392				glucarate(1-)		saccharate(1-)	hydrogen glucarate	saccharate	C6H9O8		chebi:48914		formula	C6H9O8
chebi:127813				[(2R,3S)-6-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol		CCS(=O)(=O)N1CC2(C1)[C@H]([C@@H](N2CC3=CC=C(C=C3)F)CO)C4=CC=CC=C4	404.500	C21H25FN2O3S	ZAJITYGKPNYIKO-PMACEKPBSA-N	InChI=1S/C21H25FN2O3S/c1-2-28(26,27)23-14-21(15-23)20(17-6-4-3-5-7-17)19(13-25)24(21)12-16-8-10-18(22)11-9-16/h3-11,19-20,25H,2,12-15H2,1H3/t19-,20-/m0/s1				lincs	LSM-39369;	;formula	C21H25FN2O3S
chebi:90427				L-cystine mono-2-naphthylamide		C16H19N3O3S2	C(=O)([C@@H](N)CSSC[C@@H](C(=O)O)N)NC=1C=CC2=C(C1)C=CC=C2	N-naphthalen-2-yl-L-cystinamide	L-cysteine mono-beta-naphthylamide	InChI=1S/C16H19N3O3S2/c17-13(8-23-24-9-14(18)16(21)22)15(20)19-12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-14H,8-9,17-18H2,(H,19,20)(H,21,22)/t13-,14-/m0/s1	(2R)-2-amino-3-({(2R)-2-amino-3-[(naphthalen-2-yl)amino]-3-oxopropyl}disulfanyl)propanoic acid	365.473	GPBPFZNEBBEMBU-KBPBESRZSA-N		chebi:35489	chebi:22475	chebi:88330	chebi:35735		formula	C16H19N3O3S2
chebi:114130				N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO	InChI=1S/C22H29BrN2O6S2/c1-15-5-8-19(9-6-15)32(27,28)24(4)13-21-16(2)12-25(17(3)14-26)33(29,30)22-10-7-18(23)11-20(22)31-21/h5-11,16-17,21,26H,12-14H2,1-4H3/t16-,17-,21-/m1/s1	C22H29BrN2O6S2	MKFDRGBJPDLEFY-CBGDNZLLSA-N	561.512		chebi:35358		lincs	LSM-25561;	;formula	C22H29BrN2O6S2
chebi:39313				(1S)-cis-(alphaR)-cyfluthrin		C22H18Cl2FNO3	InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18+,20-/m1/s1	(R)-cyano(4-fluoro-3-phenoxyphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate	434.28706	CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1ccc(F)c(Oc2ccccc2)c1	QQODLKZGRKWIFG-MOXGXCLJSA-N		chebi:50351		beilstein	10109485;	;formula	C22H18Cl2FNO3
chebi:110421				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		JUGVVXKOEIJUBH-PGIPIIDYSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	464.554	InChI=1S/C27H32N2O5/c1-16(18-5-3-2-4-6-18)28-26(32)14-20-13-22-21-12-19(29-25(31)11-17-7-8-17)9-10-23(21)34-27(22)24(15-30)33-20/h2-6,9-10,12,16-17,20,22,24,27,30H,7-8,11,13-15H2,1H3,(H,28,32)(H,29,31)/t16-,20-,22+,24+,27-/m0/s1	C27H32N2O5				lincs	LSM-21869;	;formula	C27H32N2O5
chebi:91164				O-(2-octadecenoyl)carnitine		3-[(octadec-2-enoyl)oxy]-4-(trimethylazaniumyl)butanoate	InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h19-20,23H,5-18,21-22H2,1-4H3	C(CCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)CCCCCCCCC	425.646	YIGBMCKQXUEBKC-UHFFFAOYSA-N	octadece-2-enoylcarnitine	C25H47NO4		chebi:17387		formula	C25H47NO4
chebi:119719				3-cyclopentyl-1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		InChI=1S/C26H36N4O5S/c1-18-15-30(19(2)17-31)36(33,34)25-11-10-20(21-7-6-12-27-14-21)13-23(25)35-24(18)16-29(3)26(32)28-22-8-4-5-9-22/h6-7,10-14,18-19,22,24,31H,4-5,8-9,15-17H2,1-3H3,(H,28,32)/t18-,19-,24+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@H]1CN(C)C(=O)NC4CCCC4)[C@H](C)CO	C26H36N4O5S	516.655	AOAVRGNJVMAOBU-IECBHUPTSA-N		chebi:35618		lincs	LSM-31163;	;formula	C26H36N4O5S
chebi:75264				1-acyl-2-stearoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-acyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine	C24H47NO8PR	1-acyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion	1-acyl-2-octadecanoyl-sn-phosphatidylethanolamine zwitterion	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[NH3+]		chebi:64612		formula	C24H47NO8PR
chebi:90513				alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-Cer(4-)		ganglioside GQ1c(4-)	alpha-Neup5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer(4-)	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	1967.707	C74H114N6O55R2	[C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@H](O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])O)[H])C(=O)[O-])CO)O)[H])(C([O-])=O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]5O)O)CO)CO)O[C@H]6[C@@H]([C@H]([C@@H](O)[C@H](O6)CO)O[C@H]7[C@@H]([C@@H](O[C@]8(O[C@]([C@@H]([C@H](C8)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)[C@H]([C@H](O7)CO)O)O)NC(C)=O		chebi:88059		formula	C74H114N6O55R2
chebi:69461				ircinolin A		C\\C(CC[C@@H](O)[C@]1(C)CCC(=O)O1)=C/[C@@H](O)C\\C(C)=C\\CCCC(=O)CO	InChI=1S/C21H34O6/c1-15(6-4-5-7-17(23)14-22)12-18(24)13-16(2)8-9-19(25)21(3)11-10-20(26)27-21/h6,13,18-19,22,24-25H,4-5,7-12,14H2,1-3H3/b15-6+,16-13+/t18-,19+,21-/m0/s1	C21H34O6	382.49110	(5S)-5-Methyl-5-[(1R,4E,6S,8E)-1,6,14-trihydroxy-4,8-dimethyl-13-oxo-4,8-tetradecadien-1-yl]dihydro-2(3H)-furanone	YKUZFPGHZVFVLY-DZMSUEBXSA-N		chebi:37668		pmid	21902186;	;formula	C21H34O6
chebi:123982				4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C31H54N4O5/c1-8-16-34(7)21-29-23(2)20-35(24(3)22-36)31(38)27-19-26(32-30(37)13-11-17-33(5)6)14-15-28(27)40-25(4)12-9-10-18-39-29/h14-15,19,23-25,29,36H,8-13,16-18,20-22H2,1-7H3,(H,32,37)/t23-,24-,25-,29-/m1/s1	562.785	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C	C31H54N4O5	NSUWFWDPIIGHAU-DOUCHOMGSA-N		chebi:24995		lincs	LSM-35424;	;formula	C31H54N4O5
chebi:102289				LSM-13642		C32H38N2O4	VTQGPDBOURHJNB-GBXOJDCZSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@H](C)C4=CC=CC=C4)[C@@H](C)CO	514.656	InChI=1S/C32H38N2O4/c1-22-18-34(23(2)20-35)32(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-38-30(22)19-33(4)31(36)24(3)25-12-6-5-7-13-25/h5-17,22-24,30,35H,18-21H2,1-4H3/t22-,23-,24+,30+/m0/s1		chebi:22160		lincs	LSM-13642;	;formula	C32H38N2O4
chebi:100789				N-[(5R,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		C28H41N3O5	InChI=1S/C28H41N3O5/c1-18-15-31(26(32)13-20-9-10-20)19(2)17-36-24-14-22(29-27(33)21-7-5-6-8-21)11-12-23(24)28(34)30(3)16-25(18)35-4/h11-12,14,18-21,25H,5-10,13,15-17H2,1-4H3,(H,29,33)/t18-,19+,25+/m1/s1	499.643	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4	MFGGAADVNSTJDM-WYEJZRMESA-N		chebi:24995		lincs	LSM-12163;	;formula	C28H41N3O5
chebi:107424				LSM-18778		InChI=1S/C17H19N7OS/c18-15-14-16(20-11-19-15)22-17(21-14)26-10-13(25)24-8-6-23(7-9-24)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H3,18,19,20,21,22)/p+1	C1CN(CCN1C2=CC=CC=C2)C(=O)CSC3=NC4=[NH+]C=NC(=C4N3)N	370.454	C17H20N7OS	NPECIKNPNFLFCI-UHFFFAOYSA-O				lincs	LSM-18778;	;formula	C17H20N7OS
chebi:83383				D-galactaro-1,5-lactone(1-)		O[C@H]1[C@@H](O)[C@H](OC(=O)[C@@H]1O)C([O-])=O	YLKFQNUGXOLRNI-KXMYSMCESA-M	C6H7O7	D-galactaro-1,5-lactone	191.11610	galactarolactone(1-)	galactaro-1,5-lactone(1-)	InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/p-1/t1-,2+,3+,4-/m0/s1	1,5-galactarolactone(1-)	(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxotetrahydro-2H-pyran-2-carboxylate		chebi:33721		metacyc	CPD-17138;	;formula	C6H7O7
chebi:3458				Cassyfiline		Cassyfiline	COc1cc-2c(C[C@@H]3NCCc4c(OC)c5OCOc5c-2c34)cc1O	InChI=1S/C19H19NO5/c1-22-14-7-11-9(6-13(14)21)5-12-15-10(3-4-20-12)17(23-2)19-18(16(11)15)24-8-25-19/h6-7,12,20-21H,3-5,8H2,1-2H3/t12-/m0/s1	FZXIOJQNDYKPCE-LBPRGKRZSA-N	341.359	C19H19NO5				cas	4030-51-7;	;kegg	C09380;	;knapsack	C00001833;	;formula	C19H19NO5
chebi:76626				(23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA		C59H102N7O17P3S	1306.46400	InChI=1S/C59H102N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h8-9,11-12,14-15,17-18,46-48,52-54,58,69-70H,4-7,10,13,16,19-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/b9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1	(23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-coenzyme A	MPHRLJCMLNJAFD-WMVBGHTASA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:61910	chebi:51006		formula	C59H102N7O17P3S
chebi:33070		chebi:39986	chebi:5914	chebi:24806		indole-3-butyric acid		indole-3-butyric acid	Seradix	203.23710	Indolebutyric acid	4-indol-3-ylbutyric acid	3-INDOLEBUTYRIC ACID	3-indolyl-gamma-butyric acid	C12H13NO2	indole-3-butanoic acid	4-(1H-indol-3-yl)butanoic acid	OC(=O)CCCc1c[nH]c2ccccc12	InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)	IBA	JTEDVYBZBROSJT-UHFFFAOYSA-N	1H-indole-3-butanoic acid	Indole-3-butyric acid	4-(indol-3-yl)butyric acid		chebi:24810		wikipedia	Indole-3-butyric_acid;	;pdbechem	3IB;	;kegg	C11284;	;formula	C12H13NO2;	;cas	133-32-4;	;knapsack	C00000116;	;reaxys	171120;	;beilstein	171120;	;hmdb	HMDB02096;	;gmelin	143637;	;drugbank	DB02740;	;pmid	23795714	23201417
chebi:106737				1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C30H44N4O5	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h6-8,12-15,17,21-23,28,35H,9-11,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22-,23-,28+/m1/s1	540.695	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C	OWRRZEUGKXIWTQ-IZXSZHORSA-N		chebi:24995		lincs	LSM-18093;	;formula	C30H44N4O5
chebi:121537				LSM-32980		308.359	TXVAHHFZOAPEOR-UHFFFAOYSA-N	InChI=1S/C16H12N4OS/c1-2-5-12-10(4-1)14-11(8-21-12)15(13-6-3-7-22-13)20-16(19-14)17-9-18-20/h1-7,9,15H,8H2,(H,17,18,19)	C16H12N4OS	C1C2=C(C3=CC=CC=C3O1)N=C4N=CNN4C2C5=CC=CS5				lincs	LSM-32980;	;formula	C16H12N4OS
chebi:24844				inosines				chebi:26399		formula	
chebi:107833				N-(1,3-benzodioxol-5-yl)-1-[(4-fluorophenyl)methyl]-4-triazolecarboxamide		340.309	FSWLTVCGFNLBSC-UHFFFAOYSA-N	InChI=1S/C17H13FN4O3/c18-12-3-1-11(2-4-12)8-22-9-14(20-21-22)17(23)19-13-5-6-15-16(7-13)25-10-24-15/h1-7,9H,8,10H2,(H,19,23)	C17H13FN4O3	C1OC2=C(O1)C=C(C=C2)NC(=O)C3=CN(N=N3)CC4=CC=C(C=C4)F				lincs	LSM-19210;	;formula	C17H13FN4O3
chebi:131592				3-bromopyruvate		C3H2BrO3	PRRZDZJYSJLDBS-UHFFFAOYSA-M	3-bromo-2-oxopropanoate	165.950	bromopyruvate	C([O-])(C(=O)CBr)=O	InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/p-1		chebi:35179		wikipedia	Bromopyruvic_acid;	;reaxys	4959608;	;metacyc	3-BROMOPYRUVATE;	;formula	C3H2BrO3;	;pmid	25196479	26715289	25641640	26530987	26740252	26373689	26453119	26862728	26708213	25631472	26239511	26530887	26825851
chebi:124323				(2S,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		WHHZCPPSCKMHDQ-IQLGONJTSA-N	C31H39N3O4	517.660	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@H](C)CO	InChI=1S/C31H39N3O4/c1-22-18-34(23(2)21-35)31(36)28-17-25(32(3)4)13-16-29(28)38-30(22)20-33(5)19-24-11-14-27(15-12-24)37-26-9-7-6-8-10-26/h6-17,22-23,30,35H,18-21H2,1-5H3/t22-,23-,30-/m1/s1		chebi:35618		lincs	LSM-35765;	;formula	C31H39N3O4
chebi:119692				LSM-31137		472.599	C25H32N2O5S	BEUJQTDXAJTLJD-PWHSHALESA-N	InChI=1S/C25H32N2O5S/c1-5-9-20-12-13-24-22(14-20)32-23(16-26(4)25(29)21-10-7-6-8-11-21)18(2)15-27(19(3)17-28)33(24,30)31/h5-14,18-19,23,28H,15-17H2,1-4H3/t18-,19-,23+/m1/s1	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=CC=CC=C3)C)[C@H](C)CO		chebi:22702		lincs	LSM-31137;	;formula	C25H32N2O5S
chebi:8616				psoralidin		336.33800	C20H16O5	3,9-Dihydroxy-2-prenylcoumestan	3,9-dihydroxy-2-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c][1]benzopyran-6-one	CC(C)=CCc1cc2c3oc4cc(O)ccc4c3c(=O)oc2cc1O	InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3	YABIJLLNNFURIJ-UHFFFAOYSA-N		chebi:18946	chebi:72577		wikipedia	Psoralidin;	;kegg	C10523;	;hmdb	HMDB34050;	;formula	C20H16O5;	;lipid_maps_instance	LMPK12090007;	;cas	18642-23-4;	;reaxys	320069;	;knapsack	C00002566;	;pmid	25216634	24507928
chebi:118261				N-[(2R,3R,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-2-pyridin-4-ylacetamide		293.362	GLKCOTROISWSTI-MCIONIFRSA-N	C15H23N3O3	C1C[C@H]([C@@H](O[C@H]1CCN)CO)NC(=O)CC2=CC=NC=C2	InChI=1S/C15H23N3O3/c16-6-3-12-1-2-13(14(10-19)21-12)18-15(20)9-11-4-7-17-8-5-11/h4-5,7-8,12-14,19H,1-3,6,9-10,16H2,(H,18,20)/t12-,13-,14+/m1/s1				lincs	LSM-29710;	;formula	C15H23N3O3
chebi:58351				sirohydrochlorin(8-)		C42H38N4O16	sirohydrochlorin	KWIZRXMMFRBUML-AHGFGAHVSA-F	InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-8/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1	3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxylatomethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate	854.76830	C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O	sirohydrochlorin octaanion				formula	C42H38N4O16
chebi:101250				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)OC[C@H]1C)C)OC)C	C24H37N5O5S	507.648	LWIIWTGMFNHRDM-SVMVAKDDSA-N	InChI=1S/C24H37N5O5S/c1-7-10-29-12-17(2)22(33-6)13-28(5)24(30)20-9-8-19(11-21(20)34-15-18(29)3)26-35(31,32)23-14-27(4)16-25-23/h8-9,11,14,16-18,22,26H,7,10,12-13,15H2,1-6H3/t17-,18+,22-/m0/s1		chebi:24995		lincs	LSM-12618;	;formula	C24H37N5O5S
chebi:117158				1-(2-chlorophenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-5-thieno[2,3-c]pyrazolecarboxamide		CC1=NN(C2=C1C=C(S2)C(=O)NC3=NN=C(S3)C4CC4)C5=CC=CC=C5Cl	415.922	XBSBWWYKAUEBDH-UHFFFAOYSA-N	C18H14ClN5OS2	InChI=1S/C18H14ClN5OS2/c1-9-11-8-14(15(25)20-18-22-21-16(27-18)10-6-7-10)26-17(11)24(23-9)13-5-3-2-4-12(13)19/h2-5,8,10H,6-7H2,1H3,(H,20,22,25)				lincs	LSM-28607;	;formula	C18H14ClN5OS2
chebi:60110				1-(3-sn-phosphatidyl)-sn-glycerol 3-phosphate(3-)		1-(3-sn-phosphatidyl)-sn-glycerol 3-phosphate trianion	407.18170	1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycero-3'-phosphate)	C8H11O13P2R2	CC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O)OC(C)=O		chebi:83195	chebi:62643		formula	C8H11O13P2R2
chebi:32185				tazettine		sekisanoline	Sekisanin	[H][C@]12C[C@H](OC)C=C[C@]11c3cc4OCOc4cc3CO[C@]1(O)CN2C	ungernine	Tazettine	sekisanolin	YLWAQARRNQVEHD-PBZHRCKQSA-N	331.36308	C18H21NO5	InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16+,17+,18-/m1/s1	tazettine				cas	507-79-9;	;beilstein	96615;	;kegg	C12179;	;knapsack	C00024438;	;formula	C18H21NO5
chebi:70749				O-hexanoylcarnitine		3-(hexanoyloxy)-4-(trimethylazaniumyl)butanoate	C(OC(CCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]	259.342	C13H25NO4	InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3	3-(hexanoyloxy)-4-(trimethylammonio)butanoate	VVPRQWTYSNDTEA-UHFFFAOYSA-N	hexanoylcarnitine		chebi:17387	chebi:87656		cas	6418-78-6;	;hmdb	HMDB00705;	;reaxys	1883044;	;formula	C13H25NO4;	;pmid	22770225
chebi:115091				4,9-dimethyl-3-(2H-tetrazol-5-ylmethoxy)-7,8,9,10-tetrahydrobenzo[c][1]benzopyran-6-one		XZYPMPKDHQMQGP-UHFFFAOYSA-N	InChI=1S/C17H18N4O3/c1-9-3-4-12-13(7-9)11-5-6-14(10(2)16(11)24-17(12)22)23-8-15-18-20-21-19-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,18,19,20,21)	326.350	CC1CCC2=C(C1)C3=C(C(=C(C=C3)OCC4=NNN=N4)C)OC2=O	C17H18N4O3				lincs	LSM-26552;	;formula	C17H18N4O3
chebi:17276		chebi:42649	chebi:26014	chebi:8111	chebi:14787		phloretin		3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanone	VGEREEWJJVICBM-UHFFFAOYSA-N	InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2	phloretin	Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1	Phloretin	C15H14O5	274.26866	3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one		chebi:71230		wikipedia	Phloretin;	;lincs	LSM-6221;	;kegg	C00774;	;formula	C15H14O5;	;lipid_maps_instance	LMPK12120525;	;cas	60-82-2;	;patent	CN102701938	CN103230408;	;metacyc	PHLORETIN;	;knapsack	C00007936;	;reaxys	1887240;	;pdbechem	G50;	;hmdb	HMDB03306;	;drugbank	DB07810;	;pmid	24487097	18767070	23907072	7126563
chebi:85087				cis-sesquisabinene hydrate		(2R,5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]bicyclo[3.1.0]hexan-2-ol	CC(CCC=C(C)C)[C@@]12CC1[C@](C)(O)CC2	C15H26O	222.36630	IRDFGGRWKUKANK-NEXFUWMNSA-N	InChI=1S/C15H26O/c1-11(2)6-5-7-12(3)15-9-8-14(4,16)13(15)10-15/h6,12-13,16H,5,7-10H2,1-4H3/t12?,13?,14-,15-/m1/s1		chebi:26878		reaxys	4979908;	;formula	C15H26O
chebi:87984				hexadecamethylcyclooctasiloxane		hexadecamethylcyclooctasiloxane	C16H48O8Si8	[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C	593.231	InChI=1S/C16H48O8Si8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25/h1-16H3	XKJMJYZFAWYREL-UHFFFAOYSA-N				cas	556-68-3;	;reaxys	1717736;	;formula	C16H48O8Si8
chebi:70479				isopulegol		InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1	154.24930	ZYTMANIQRDEHIO-KXUCPTDWSA-N	C10H18O	(1R,3R,4S)-p-Menth-8-en-3-ol	C[C@@H]1CC[C@H]([C@H](O)C1)C(C)=C	Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, (1R,2S,5R)-				cas	89-79-2;	;pmid	20964319;	;formula	C10H18O
chebi:108970				4-[[(1-methylsulfonyl-4-piperidinyl)-oxomethyl]amino]benzoic acid methyl ester		COC(=O)C1=CC=C(C=C1)NC(=O)C2CCN(CC2)S(=O)(=O)C	340.396	NUQPBQGXQKBZAJ-UHFFFAOYSA-N	InChI=1S/C15H20N2O5S/c1-22-15(19)12-3-5-13(6-4-12)16-14(18)11-7-9-17(10-8-11)23(2,20)21/h3-6,11H,7-10H2,1-2H3,(H,16,18)	C15H20N2O5S		chebi:48470		lincs	LSM-20368;	;formula	C15H20N2O5S
chebi:89326				DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/0:0)		Diacylglycerol	667.015	Diglyceride	Diacylglycerol(22:6/18:1)	1-Docosahexaenoyl-2-oleoyl-sn-glycerol	DAG(22:6w3/18:1w9)	Diacylglycerol(40:7)	DAG(22:6n3/18:1n9)	DAG(40:7)	DG(22:6n3/18:1n9)	C43H70O5	NXCMGJUQOZEDQC-LXCLWIILSA-N	DG(22:6/18:1)	InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,25,27,31,33,41,44H,3-4,6,8-10,12,14-16,20,24,26,28-30,32,34-40H2,1-2H3/b7-5-,13-11-,19-17-,22-21-,23-18-,27-25-,33-31-/t41-/m0/s1	DG(40:7)	DG(22:6w3/18:1w9)	O(C[C@](CO)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])C(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	Diacylglycerol(22:6w3/18:1w9)	(2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	DAG(22:6/18:1)	Diacylglycerol(22:6n3/18:1n9)		chebi:18035		hmdb	HMDB07769;	;pmid	20671299;	;formula	C43H70O5
chebi:97563				N-[(1S,3R,4aS,9aR)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide		C26H31N3O5	C1CCC(CC1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	465.542	CCIDSNZUNACLPU-IQKBUIRBSA-N	InChI=1S/C26H31N3O5/c30-15-23-25-21(12-19(33-23)13-24(31)28-17-6-2-1-3-7-17)20-11-18(8-9-22(20)34-25)29-26(32)16-5-4-10-27-14-16/h4-5,8-11,14,17,19,21,23,25,30H,1-3,6-7,12-13,15H2,(H,28,31)(H,29,32)/t19-,21+,23+,25-/m1/s1				lincs	LSM-8942;	;formula	C26H31N3O5
chebi:123331				2-butoxy-3-phenyl-4-quinazolinone		InChI=1S/C18H18N2O2/c1-2-3-13-22-18-19-16-12-8-7-11-15(16)17(21)20(18)14-9-5-4-6-10-14/h4-12H,2-3,13H2,1H3	C18H18N2O2	CCCCOC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3	294.348	WPWUMAZTBQXSIV-UHFFFAOYSA-N				lincs	LSM-34774;	;formula	C18H18N2O2
chebi:92781				4-[1-methyl-6-oxo-3-(phenylmethyl)-2-sulfanylidene-7H-purin-8-yl]butanoic acid		CN1C(=O)C2=C(N=C(N2)CCCC(=O)O)N(C1=S)CC3=CC=CC=C3	InChI=1S/C17H18N4O3S/c1-20-16(24)14-15(19-12(18-14)8-5-9-13(22)23)21(17(20)25)10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,18,19)(H,22,23)	ZXRCYWGXGAMHEI-UHFFFAOYSA-N	C17H18N4O3S	358.417				lincs	LSM-2982;	;formula	C17H18N4O3S
chebi:31799				malvidin 3-O-beta-D-glucoside		493.43740	Malvidin 3-O-glucoside	Malvidin-3-glucoside	COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1	5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenium-3-yl beta-D-glucopyranoside	PXUQTDZNOHRWLI-OXUVVOBNSA-O	C23H25O12	Enin		chebi:35618	chebi:22798		kegg	C12140;	;hmdb	HMDB30777;	;formula	C23H25O12;	;lipid_maps_instance	LMPK12010372;	;cas	7228-78-6	18470-06-9;	;reaxys	1696096;	;knapsack	C00006735
chebi:98434				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide		C1CCC(CC1)CNC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3CCC(F)(F)F)O	InChI=1S/C21H35F3N2O4/c22-21(23,24)8-9-26-12-16(27)13-29-14-19-18(26)7-6-17(30-19)10-20(28)25-11-15-4-2-1-3-5-15/h15-19,27H,1-14H2,(H,25,28)/t16-,17-,18-,19+/m1/s1	C21H35F3N2O4	LOZCXWBJFMLABO-MKXGPGLRSA-N	436.510				lincs	LSM-9813;	;formula	C21H35F3N2O4
chebi:104665				1-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C30H50N4O5	546.743	InChI=1S/C30H50N4O5/c1-20(2)31-30(37)32-25-12-13-27-26(15-25)29(36)34(22(4)19-35)16-21(3)28(18-33(6)17-24-10-11-24)38-14-8-7-9-23(5)39-27/h12-13,15,20-24,28,35H,7-11,14,16-19H2,1-6H3,(H2,31,32,37)/t21-,22-,23-,28+/m0/s1	NMRMJZSCUHLPQY-KKQCDPINSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CC3		chebi:24995		lincs	LSM-16028;	;formula	C30H50N4O5
chebi:100476				N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide		CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)OC)CC(=O)NCC(F)(F)F	InChI=1S/C26H28F3N3O6/c1-32-20-8-7-18(12-23(33)30-14-26(27,28)29)38-22(20)13-37-21-9-6-16(11-19(21)25(32)35)31-24(34)15-4-3-5-17(10-15)36-2/h3-6,9-11,18,20,22H,7-8,12-14H2,1-2H3,(H,30,33)(H,31,34)/t18-,20-,22-/m1/s1	535.513	C26H28F3N3O6	RKECGHSSKXUWCJ-SYYKKAFVSA-N		chebi:22702		lincs	LSM-11850;	;formula	C26H28F3N3O6
chebi:124868				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CNC)[C@H](C)CO	456.536	InChI=1S/C24H32N4O5/c1-15-13-28(16(2)14-29)23(30)20-11-18(7-10-21(20)33-22(15)12-25-3)27-24(31)26-17-5-8-19(32-4)9-6-17/h5-11,15-16,22,25,29H,12-14H2,1-4H3,(H2,26,27,31)/t15-,16-,22-/m1/s1	SBTJRJPUBKNDRG-XCGNWRKASA-N	C24H32N4O5				lincs	LSM-36310;	;formula	C24H32N4O5
chebi:48936				1,11,16-trihydroxy-3,7,11,15-tetramethylhexadecan-4-one		CC(CO)CCCC(C)(O)CCCC(C)CCC(=O)C(C)CCO	KVWYIWRSDKQRFM-UHFFFAOYSA-N	InChI=1S/C20H40O4/c1-16(9-10-19(23)18(3)11-14-21)7-5-12-20(4,24)13-6-8-17(2)15-22/h16-18,21-22,24H,5-15H2,1-4H3	344.52920	1,11,16-trihydroxy-3,7,11,15-tetramethylhexadecan-4-one	C20H40O4				beilstein	10812805;	;formula	C20H40O4
chebi:126693				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4	OANCONKVZGQSHB-ZJXZHUIYSA-N	C35H46N4O5	602.765	InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27+,33+/m0/s1		chebi:24995		lincs	LSM-38256;	;formula	C35H46N4O5
chebi:86853				lignin cw compound-3039		372.12090298	InChI=1S/C20H20O7/c1-13(22)26-16-9-8-14(11-19(16)25-4)10-15(12-21)27-20-17(23-2)6-5-7-18(20)24-3/h5-12H,1-4H3/b15-10-	C20H20O7	INXIRRGHJWYTKP-GDNBJRDFSA-N	CC(=O)OC=1C=CC(/C=C(/C=O)\\OC2=C(C=CC=C2OC)OC)=CC1OC		chebi:36054		formula	C20H20O7
chebi:65563				callophycoic acid G		489.48500	3-{[(1R,4aS,5R,6R,8aS)-6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-en-1-yl)decahydronaphthalen-1-yl]methyl}-4-hydroxybenzoic acid	QCSKWFANIUTEHG-KDIQAUPYSA-N	[H][C@]12CCC(=C)[C@@H](Cc3cc(ccc3O)C(O)=O)[C@]1(C)CC[C@@H](Br)[C@]2(C)CCC=C(C)C	InChI=1S/C27H37BrO3/c1-17(2)7-6-13-27(5)23-11-8-18(3)21(26(23,4)14-12-24(27)28)16-20-15-19(25(30)31)9-10-22(20)29/h7,9-10,15,21,23-24,29H,3,6,8,11-14,16H2,1-2,4-5H3,(H,30,31)/t21-,23+,24-,26+,27-/m1/s1	C27H37BrO3		chebi:25389		chemspider	27023092;	;reaxys	11167777;	;formula	C27H37BrO3;	;pmid	17715978
chebi:28901		chebi:3225	chebi:18936		busulfan		Misulban	busulfan	Leucosulfan	COVZYZSDYWQREU-UHFFFAOYSA-N	C6H14O6S2	1,4-Butanediol dimethanesulfonate	Mablin	1,4-Dimethanesulfonoxybutane	Mitostan	CS(=O)(=O)OCCCCOS(C)(=O)=O	Myeloleukon	Busulfan	Mielucin	246.30200	1,4-Dimesyloxybutane	busulfanum	Tetramethylene bis(methanesulfonate)	1,4-Bis(methanesulfonoxy)butane	butane-1,4-diyl dimethanesulfonate	InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3	Bisulfex	Myleran	busulfano		chebi:25223		wikipedia	Busulfan;	;cas	55-98-1;	;lincs	LSM-5388;	;kegg	C06862	D00248;	;formula	C6H14O6S2;	;patent	US2917432;	;beilstein	1791786;	;drugbank	DB01008;	;pmid	10523796	19611402	19361744;	;reaxys	1791786
chebi:36481				oleanane		VCNKUCWWHVTTBY-KQCVGMHHSA-N	412.73388	oleanane	C30H52	InChI=1S/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22+,23+,24-,27-,28+,29-,30-/m1/s1	[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(C)(C)C[C@@]21[H]				beilstein	3140799;	;formula	C30H52
chebi:82439				Dibenzo[a,e]fluoranthene		2,3,5,6-Dibenzofluoranthene	C24H14	InChI=1S/C24H14/c1-3-9-17-15(7-1)13-22-19-11-5-6-12-20(19)23-18-10-4-2-8-16(18)14-21(17)24(22)23/h1-14H	c1ccc-2c(c1)-c1cc3ccccc3c3cc4ccccc4c-2c13	JHOWUOKQHJHGMU-UHFFFAOYSA-N	302.36800				cas	5385-75-1;	;kegg	C19390;	;formula	C24H14
chebi:133200				carboxyibuprofen(2-)		C=1C=C(C=CC1C(C(=O)[O-])C)CC(C(=O)[O-])C	234.248	InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)/p-2	C13H14O4	carboxyibuprofen dianion	DIVLBIVDYADZPL-UHFFFAOYSA-L	3-[4-(1-carboxylatoethyl)phenyl]-2-methylpropanoate		chebi:28965		formula	C13H14O4
chebi:99832				2-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(3-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CN=CC=C3	C27H36N4O6	512.599	JHQFRDYLQMIJCM-AXHZCLLHSA-N	InChI=1S/C27H36N4O6/c1-18-14-31(26(33)11-20-7-6-10-28-13-20)19(2)16-37-23-9-8-21(29-25(32)17-35-4)12-22(23)27(34)30(3)15-24(18)36-5/h6-10,12-13,18-19,24H,11,14-17H2,1-5H3,(H,29,32)/t18-,19-,24+/m0/s1		chebi:24995		lincs	LSM-11211;	;formula	C27H36N4O6
chebi:106513				N-[(5S,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		C24H31N5O5	469.534	InChI=1S/C24H31N5O5/c1-15-12-29(17(3)30)16(2)14-34-21-10-18(27-23(31)20-11-25-8-9-26-20)6-7-19(21)24(32)28(4)13-22(15)33-5/h6-11,15-16,22H,12-14H2,1-5H3,(H,27,31)/t15-,16+,22+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C	OXKAOHVNWAVCBO-WJONJSRFSA-N		chebi:24995		lincs	LSM-17871;	;formula	C24H31N5O5
chebi:130394				(6R,7R,8R)-7-[4-(1-cyclopentenyl)phenyl]-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		456.532	InChI=1S/C24H25FN2O4S/c25-19-6-3-7-20(12-19)32(30,31)26-13-21-24(22(15-28)27(21)23(29)14-26)18-10-8-17(9-11-18)16-4-1-2-5-16/h3-4,6-12,21-22,24,28H,1-2,5,13-15H2/t21-,22-,24+/m0/s1	DKXZRNXCWOKGFW-WPFOTENUSA-N	C24H25FN2O4S	C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)S(=O)(=O)C5=CC=CC(=C5)F				lincs	LSM-41943;	;formula	C24H25FN2O4S
chebi:58398				(2S)-2-hydroxyphytanate		327.52190	(2S)-2-hydroxy-3,7,11,15-tetramethylhexadecanoate	CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C([O-])=O	(2S)-2-hydroxyphytanate	CGKMKXBKVBXUGK-LFVBFMBRSA-M	InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/p-1/t16?,17?,18?,19-/m0/s1	C20H39O3		chebi:58123	chebi:57560		pmid	1385561;	;formula	C20H39O3
chebi:105992				10H-[1]benzothiolo[3,2-b]indole		InChI=1S/C14H9NS/c1-3-7-11-9(5-1)14-13(15-11)10-6-2-4-8-12(10)16-14/h1-8,15H	223.295	FPQLXWGSGNEDCF-UHFFFAOYSA-N	C14H9NS	C1=CC=C2C(=C1)C3=C(N2)C4=CC=CC=C4S3				lincs	LSM-17353;	;formula	C14H9NS
chebi:131243				2-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		PYPDZGGBRRHRLK-XLNZFTOWSA-N	InChI=1S/C27H36N4O6/c1-18-14-31(26(33)13-20-8-6-7-11-28-20)19(2)16-37-23-12-21(29-25(32)17-35-4)9-10-22(23)27(34)30(3)15-24(18)36-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,29,32)/t18-,19+,24+/m0/s1	C27H36N4O6	512.599	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3		chebi:24995		lincs	LSM-17839;	;formula	C27H36N4O6
chebi:125102				(1S,5R)-3-(3-methylphenyl)sulfonyl-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		406.503	CC1=CC(=CC=C1)S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CN=CN=C5	InChI=1S/C22H22N4O2S/c1-15-3-2-4-19(9-15)29(27,28)26-12-20-22(21(13-26)25-20)17-7-5-16(6-8-17)18-10-23-14-24-11-18/h2-11,14,20-22,25H,12-13H2,1H3/t20-,21+,22?	C22H22N4O2S	OCUSHSOFWHSZMS-CBQGHPETSA-N				lincs	LSM-36564;	;formula	C22H22N4O2S
chebi:66230				tianshic acid		C18H34O5	330.45960	CCCCCCC(O)C(O)\\C=C\\C(O)CCCCCCC(O)=O	InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+	YFCZLXRIKFCQFU-BUHFOSPRSA-N	(9E)-8,11,12-trihydroxyoctadec-9-enoic acid		chebi:53339	chebi:131869		cba	470504	344523;	;knapsack	C00032358;	;reaxys	9431070;	;formula	C18H34O5;	;pmid	18619265	12381110	16651764	23186307
chebi:4800				Epanolol		Epanolol	369.415	YARKMNAWFIMDKV-UHFFFAOYSA-N	InChI=1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26)	C20H23N3O4	OC(CNCCNC(=O)Cc1ccc(O)cc1)COc1ccccc1C#N		chebi:22160		cas	86880-51-5;	;kegg	C11773	D06646;	;formula	C20H23N3O4
chebi:26878				tertiary alcohol		tertiary alcohols	OC(C[*])(C[*])C[*]	C4H7OR3	tertiary alcohol	71.09780		chebi:30879		formula	C4H7OR3
chebi:106732				N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide		InChI=1S/C28H43N3O6S2/c1-20-17-31(21(2)19-32)28(33)24-16-23(29(4)5)12-13-25(24)37-22(3)10-7-8-14-36-26(20)18-30(6)39(34,35)27-11-9-15-38-27/h9,11-13,15-16,20-22,26,32H,7-8,10,14,17-19H2,1-6H3/t20-,21+,22+,26-/m0/s1	581.791	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3	C28H43N3O6S2	ANVCKVJMNHXGBG-BOCITWAFSA-N		chebi:24995		lincs	LSM-18088;	;formula	C28H43N3O6S2
chebi:99650				LSM-11029		440.492	InChI=1S/C22H21FN4O3S/c1-26-17-10-27-16(6-5-14(21(27)30)12-3-2-4-13(23)9-12)19(26)18(15(17)11-28)20(29)25-22-24-7-8-31-22/h2-9,15,17-19,28H,10-11H2,1H3,(H,24,25,29)/t15-,17-,18+,19+/m0/s1	CN1[C@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)F)[C@@H]1[C@@H]([C@H]2CO)C(=O)NC5=NC=CS5	C22H21FN4O3S	CVDFBNGMHHTSQY-GDAAHCPNSA-N				lincs	LSM-11029;	;formula	C22H21FN4O3S
chebi:126874				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		632.791	InChI=1S/C36H48N4O6/c1-25-21-40(26(2)24-41)36(43)32-20-30(38-35(42)29-15-17-37-18-16-29)11-14-33(32)46-27(3)8-6-7-19-45-34(25)23-39(4)22-28-9-12-31(44-5)13-10-28/h9-18,20,25-27,34,41H,6-8,19,21-24H2,1-5H3,(H,38,42)/t25-,26-,27+,34+/m0/s1	C36H48N4O6	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	SACXWSAQDFIOTK-NSWWAWACSA-N		chebi:24995		lincs	LSM-38437;	;formula	C36H48N4O6
chebi:89048				DG(20:3(5Z,8Z,11Z)/18:1(11Z)/0:0)		Diacylglycerol(20:3w9/18:1w7)	Diacylglycerol(20:3n9/18:1n7)	Diacylglycerol	Diglyceride	O(C[C@](CO)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])C(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O	1-Meadoyl-2-vaccenoyl-sn-glycerol	DG(20:3/18:1)	DG(20:3w9/18:1w7)	645.009	InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h14,16-17,19,22-23,27,29,39,42H,3-13,15,18,20-21,24-26,28,30-38H2,1-2H3/b16-14-,19-17-,23-22-,29-27-/t39-/m0/s1	DAG(20:3/18:1)	DG(38:4)	DAG(38:4)	(2S)-3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate	DG(20:3n9/18:1n7)	DAG(20:3w9/18:1w7)	C41H72O5	Diacylglycerol(20:3/18:1)	Diacylglycerol(38:4)	QKEZNXCUTOZIMF-ANPHKOLSSA-N	DAG(20:3n9/18:1n7)		chebi:18035		hmdb	HMDB07449;	;pmid	20671299;	;formula	C41H72O5
chebi:60719				2-chlorobenzoyl chloride		InChI=1S/C7H4Cl2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H	o-Chlorobenzoyl chloride	175.01200	ClC(=O)c1ccccc1Cl	C7H4Cl2O	ONIKNECPXCLUHT-UHFFFAOYSA-N				cas	609-65-4;	;reaxys	386435;	;formula	C7H4Cl2O
chebi:130136				1-[[(3S,9S,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		YVJGPPMIPDJUMP-CLFOAKAGSA-N	645.790	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4	InChI=1S/C36H47N5O6/c1-25-22-41(26(2)24-42)34(43)31-21-30(38-35(44)37-28-14-7-5-8-15-28)18-19-32(31)47-27(3)13-11-12-20-46-33(25)23-40(4)36(45)39-29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,42H,11-13,20,22-24H2,1-4H3,(H,39,45)(H2,37,38,44)/t25-,26-,27-,33+/m0/s1	C36H47N5O6		chebi:24995		lincs	LSM-41686;	;formula	C36H47N5O6
chebi:24685				hydroxybutanoyl-CoA		hydroxybutanoyl-CoAs		chebi:22954		
chebi:9775				tubulosine		C29H37N3O3	JRVWIILYWSBUMC-PRUVNFMMSA-N	10,11-dimethoxytubulosan-8'-ol	[H][C@]1(C[C@@]2([H])NCCc3c2[nH]c2ccc(O)cc32)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC	475.62250	InChI=1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/t17-,19-,25+,26-/m0/s1	Tubulosine				beilstein	772464;	;kegg	C09248;	;formula	C29H37N3O3;	;cas	2632-29-3;	;pmid	9834903	1895202	15195303	776609	1982768;	;knapsack	C00001778;	;reaxys	772464
chebi:30854		chebi:14452	chebi:14447	chebi:24801		indole-3-acetate		InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/p-1	[O-]C(=O)Cc1c[nH]c2ccccc12	SEOVTRFCIGRIMH-UHFFFAOYSA-M	174.17660	C10H8NO2	1H-indol-3-ylacetate	2-(indol-3-yl)ethanoate	(indol-3-yl)acetate		chebi:38468		beilstein	3906817;	;gmelin	329972;	;reaxys	3906817;	;formula	C10H8NO2
chebi:79691				3beta-Hydroxy-16-phosphonopregn-5-en-20-one monoethyl ester		424.51060	YTHYJGZYFUJIFJ-NIPOZLBPSA-N	C23H37O5P	InChI=1S/C23H37O5P/c1-5-28-29(26,27)20-13-19-17-7-6-15-12-16(25)8-10-22(15,3)18(17)9-11-23(19,4)21(20)14(2)24/h6,16-21,25H,5,7-13H2,1-4H3,(H,26,27)/t16-,17+,18-,19-,20?,21-,22-,23-/m0/s1	CCOP(O)(=O)C1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O	(3beta-Hydroxy-20-oxopregn-5-en-16-yl)phosphonic acid monoethyl ester				kegg	C15173;	;formula	C23H37O5P
chebi:80522				4-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate		C7H7FO4	RYKXNMUZCDQGJN-CAHLUQPWSA-N	InChI=1S/C7H7FO4/c8-4-1-2-7(12,6(10)11)5(9)3-4/h1-3,5,9,12H,(H,10,11)/t5-,7+/m0/s1	O[C@H]1C=C(F)C=C[C@]1(O)C(O)=O	174.12650		chebi:61355		kegg	C16480;	;formula	C7H7FO4
chebi:108341				N-[5-[[2-(4-methylanilino)-2-oxoethyl]thio]-1,3,4-thiadiazol-2-yl]-2-(4-morpholinyl)acetamide		InChI=1S/C17H21N5O3S2/c1-12-2-4-13(5-3-12)18-15(24)11-26-17-21-20-16(27-17)19-14(23)10-22-6-8-25-9-7-22/h2-5H,6-11H2,1H3,(H,18,24)(H,19,20,23)	GLUHNSIYAMZXSN-UHFFFAOYSA-N	CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(S2)NC(=O)CN3CCOCC3	407.513	C17H21N5O3S2		chebi:22475		lincs	LSM-19717;	;formula	C17H21N5O3S2
chebi:3206				buddledin A		(1R,2R,4E,9S)-4,11,11-trimethyl-8-methylidene-3-oxobicyclo[7.2.0]undec-4-en-2-yl acetate	InChI=1S/C17H24O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h8,13-14,16H,1,6-7,9H2,2-5H3/b11-8+/t13-,14+,16-/m1/s1	276.37070	[H][C@]12CC(C)(C)[C@]1([H])[C@@H](OC(C)=O)C(=O)\\C(C)=C\\CCC2=C	SXWKLEULMBLXJM-PCRFWOPQSA-N	C17H24O3		chebi:47622		cas	62346-20-7;	;kegg	C09623;	;knapsack	C00003105;	;formula	C17H24O3;	;reaxys	2056590
chebi:108799				N-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C22H35N3O5S	LKTOUOMEFKMKTF-CKJXQJPGSA-N	InChI=1S/C22H35N3O5S/c1-15-11-25(16(2)14-26)22(27)10-18-9-19(23-31(4,28)29)7-8-20(18)30-21(15)13-24(3)12-17-5-6-17/h7-9,15-17,21,23,26H,5-6,10-14H2,1-4H3/t15-,16-,21+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3CC3)[C@@H](C)CO	453.597		chebi:35358		lincs	LSM-20198;	;formula	C22H35N3O5S
chebi:126226				(6S,7S,8R)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		DUFLBGPFMCCCEO-URVUXULASA-N	InChI=1S/C23H23N3O4/c1-30-12-2-3-16-4-6-17(7-5-16)22-19-13-25(14-21(28)26(19)20(22)15-27)23(29)18-8-10-24-11-9-18/h4-11,19-20,22,27H,12-15H2,1H3/t19-,20+,22+/m1/s1	COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4	405.447	C23H23N3O4				lincs	LSM-37793;	;formula	C23H23N3O4
chebi:68905				(-)-latifolian A trifluoroacetate		InChI=1S/C24H21NO6.C2HF3O2/c26-19-5-11-1-2-25-16-10-24(31)21(28)7-13(16)4-18(25)15-9-23(30)20(27)6-12(15)3-17(25)14(11)8-22(19)29;3-2(4,5)1(6)7/h5-10,17-18H,1-4H2,(H5-,26,27,28,29,30,31);(H,6,7)/t17-,18+,25?;/m0./s1	FXTGRMRTLHJIHI-DQRQSLJPSA-N	[O-]C(=O)C(F)(F)F.[H][C@@]12Cc3cc(O)c(O)cc3[C@@]3([H])Cc4cc(O)c(O)cc4[N+]13CCc1cc(O)c(O)cc21	533.45000	C26H22F3NO8	(5S,11bS,16bR)-2,3,9,10,14,15-Hexahydroxy-6,7,11b,12,16b,17-hexahydroindolo[2,1-a]isoquinolino[2,1-b]isoquinolinium trifluoroacetate				pmid	22040053;	;formula	C26H22F3NO8
chebi:64635				5-nitroimidazole		InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)	5-nitro-1H-imidazole	113.07480	C3H3N3O2	[O-][N+](=O)c1cnc[nH]1	4-nitro-3H-imidazole	VYDWQPKRHOGLPA-UHFFFAOYSA-N	5(4)-nitroimidazole				cas	100214-79-7;	;wikipedia	Nitroimidazole;	;reaxys	606969;	;formula	C3H3N3O2
chebi:26829				sulfoglycolipid		sulfoglycolipids		chebi:61384	chebi:35724		formula	
chebi:63709				bicyclogermacrene		bicyclogermacrene	204.35110	(1S,2E,6E,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene	C\\C1=C/CC\\C(C)=C\\[C@H]2[C@@H](CC1)C2(C)C	VPDZRSSKICPUEY-JEPMYXAXSA-N	InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+/t13-,14+/m1/s1	C15H24				lipid_maps_instance	LMPR0103100001;	;reaxys	4231307;	;formula	C15H24;	;pmid	21714762	21815437	21425693	21337508	21366062	22111591
chebi:15597		chebi:11648		(2R)-2-O-phosphonato-3-sulfonatolactate(4-)		[O-]C(=O)[C@H](CS([O-])(=O)=O)OP([O-])([O-])=O	246.09028	(2R)-2-O-phosphonato-3-sulfonatolactate	(2R)-2-(phosphonatooxy)-3-sulfonatopropanoate	C3H3O9PS	CABHHUMGNFUZCZ-REOHCLBHSA-J	(2R)-O-phospho-3-sulfolactate	InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/p-4/t2-/m0/s1				formula	C3H3O9PS
chebi:16312		chebi:1703	chebi:20227	chebi:20228		3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid		[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O	3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oic acid	406.55552	3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate	C24H38O5	MIHNUBCEFJLAGN-DMMBONCOSA-N	3,7-dihydroxy-12-oxocholanoic acid	(3alpha,5beta,7alpha)-3,7-dihydroxy-12-oxocholan-24-oic acid	InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1				cas	2458-08-4;	;beilstein	3224670;	;kegg	C01292;	;formula	C24H38O5;	;lipid_maps_instance	LMST04010176
chebi:17028		chebi:19527	chebi:11547	chebi:1056		2-dehydro-3-deoxy-D-galactonic acid		WPAMZTWLKIDIOP-NQXXGFSBSA-N	C6H10O6	3-deoxy-D-threo-hex-2-ulosonic acid	InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m1/s1	178.14000	OC[C@@H](O)[C@H](O)CC(=O)C(O)=O	2-Dehydro-3-deoxy-D-galactonate		chebi:33752	chebi:24963		kegg	C01216;	;formula	C6H10O6
chebi:2502				Affinine		Affinine	C\\C=C1\\CN(C)[C@@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1C2CO	324.418	C20H24N2O2	InChI=1S/C20H24N2O2/c1-3-12-10-22(2)18-8-15-13-6-4-5-7-17(13)21-20(15)19(24)9-14(12)16(18)11-23/h3-7,14,16,18,21,23H,8-11H2,1-2H3/b12-3-/t14-,16?,18-/m1/s1	PXFBZOLANLWPMH-SMLHJDAJSA-N				cas	2134-82-9;	;kegg	C09021;	;knapsack	C00001675;	;formula	C20H24N2O2
chebi:111093				(3R,9S,10R)-16-amino-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		XRGBJGDCXQTJDT-BZLDKRAPSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N)[C@H](C)CO)C)CNC	InChI=1S/C22H37N3O4/c1-15-13-25(16(2)14-26)22(27)19-11-18(23)8-9-20(19)29-17(3)7-5-6-10-28-21(15)12-24-4/h8-9,11,15-17,21,24,26H,5-7,10,12-14,23H2,1-4H3/t15-,16-,17-,21-/m1/s1	C22H37N3O4	407.548		chebi:24995		lincs	LSM-22536;	;formula	C22H37N3O4
chebi:128158				N-[(2R,3R)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		BNEDOCMZXPXXCZ-PZPWOCDFSA-N	InChI=1S/C26H34F3N5O6/c1-14-11-34(15(2)13-35)24(37)19-10-18(30-22(36)8-9-26(27,28)29)6-7-20(19)39-21(14)12-33(5)25(38)31-23-16(3)32-40-17(23)4/h6-7,10,14-15,21,35H,8-9,11-13H2,1-5H3,(H,30,36)(H,31,38)/t14-,15-,21+/m1/s1	569.574	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@H](C)CO	C26H34F3N5O6				lincs	LSM-39713;	;formula	C26H34F3N5O6
chebi:70793				cob(II)yrinate c monoamide(5-)		NJNUXMOGJWUPPV-OKJGWHJPSA-G	C45H54CoN5O13	cob(II)yrinate c monoamide	InChI=1S/C45H61N5O13.Co/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-7/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1	[H][C@@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC([O-])=O)[C@@H]8CCC([O-])=O)[Co--]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O	931.86920		chebi:59140		pmid	15311923;	;formula	C45H54CoN5O13
chebi:73716				diazomethane		diazirine	42.04000	C=[N+]=[N-]	diazonium methylide	CH2N2	azimethylene	InChI=1S/CH2N2/c1-3-2/h1H2	diazomethane	YXHKONLOYHBTNS-UHFFFAOYSA-N	acomethylene	EINECS 206-382-7				wikipedia	Diazomethane;	;kegg	C19387;	;formula	CH2N2;	;cas	334-88-3;	;pmid	6675207	20885373	21618376;	;reaxys	102415
chebi:47881		chebi:13600	chebi:35949	chebi:1619		3-oxo monocarboxylic acid		3-oxomonocarboxylic acids	3-Keto acid	3-Oxo acid	3-oxo monocarboxylic acids	C3H2O3R2	3-oxomonocarboxylic acid		chebi:35871		kegg	C01656;	;formula	C3H2O3R2
chebi:108627				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		InChI=1S/C28H31Cl2N5O4/c1-17-13-35(18(2)16-36)28(38)20-5-4-6-23(33-27(37)24-12-31-9-10-32-24)26(20)39-25(17)15-34(3)14-19-7-8-21(29)22(30)11-19/h4-12,17-18,25,36H,13-16H2,1-3H3,(H,33,37)/t17-,18+,25-/m0/s1	C28H31Cl2N5O4	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	KGMOSJADCSKDLW-ATLLOTDBSA-N	572.484		chebi:37622		lincs	LSM-20027;	;formula	C28H31Cl2N5O4
chebi:94756				carbamic acid [(3R,5S,6R,7S,10S,11S)-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester		AYUNIORJHRXIBJ-JDHGPBJTSA-N	InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/t17-,19+,24+,25+,27-,29+/m1/s1	585.690	C31H43N3O8	C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC		chebi:24995		lincs	LSM-5870;	;formula	C31H43N3O8
chebi:58720				D-glucopyranuronate		D-glucuronate	C6H9O7	193.13150	AEMOLEFTQBMNLQ-AQKNRBDQSA-M	(2S,3S,4S,5R)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-carboxylate	OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O	D-glucopyranuronate	InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6?/m0/s1		chebi:35757	chebi:33721		beilstein	4189951;	;formula	C6H9O7
chebi:62054				2-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-N3		OC[C@H]1O[C@@H](C[C@@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](N=[N+]=[N-])[C@H](O)[C@H]2O)[C@@H]1O	C18H31N3O14	2-deoxy-alpha-D-lyxo-hexopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl azide	513.45040	FVVXICPCZVBVSE-MLFZLMIFSA-N	2-deoxy-alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl azide	InChI=1S/C18H31N3O14/c19-21-20-17-13(29)12(28)15(8(4-24)32-17)35-18-14(30)16(11(27)7(3-23)33-18)34-9-1-5(25)10(26)6(2-22)31-9/h5-18,22-30H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14-,15-,16+,17-,18+/m1/s1				reaxys	9242042;	;formula	C18H31N3O14;	;pmid	12151204
chebi:83773				(S)-napropamide		WXZVAROIGSFCFJ-ZDUSSCGKSA-N	CCN(CC)C(=O)[C@H](C)Oc1cccc2ccccc12	271.35410	(2S)-N,N-diethyl-2-(naphthalen-1-yloxy)propanamide	C17H21NO2	InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3/t13-/m0/s1		chebi:83771		reaxys	26671114;	;formula	C17H21NO2
chebi:39372				(1R)-cis-imiprothrin		(2,5-dioxo-3-prop-2-yn-1-ylimidazolidin-1-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3/t12-,14-/m0/s1	VPRAQYXPZIFIOH-JSGCOSHPSA-N	318.36766	CC(C)=C[C@H]1[C@@H](C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C	C17H22N2O4		chebi:50351	chebi:73477		formula	C17H22N2O4
chebi:99665				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide		JDRFUATZRDBDCA-XQLPTFJDSA-N	InChI=1S/C16H28N2O4/c1-18-8-12(19)9-21-10-15-14(18)6-5-13(22-15)7-16(20)17-11-3-2-4-11/h11-15,19H,2-10H2,1H3,(H,17,20)/t12-,13-,14+,15-/m0/s1	C16H28N2O4	CN1C[C@@H](COC[C@H]2[C@H]1CC[C@H](O2)CC(=O)NC3CCC3)O	312.405				lincs	LSM-11044;	;formula	C16H28N2O4
chebi:114919				2-chloro-N-[1-[oxo(10-phenothiazinyl)methyl]-4-piperidinyl]benzamide		C1CN(CCC1NC(=O)C2=CC=CC=C2Cl)C(=O)N3C4=CC=CC=C4SC5=CC=CC=C53	C25H22ClN3O2S	463.981	InChI=1S/C25H22ClN3O2S/c26-19-8-2-1-7-18(19)24(30)27-17-13-15-28(16-14-17)25(31)29-20-9-3-5-11-22(20)32-23-12-6-4-10-21(23)29/h1-12,17H,13-16H2,(H,27,30)	BTUMIUCIIPZDME-UHFFFAOYSA-N				lincs	LSM-26382;	;formula	C25H22ClN3O2S
chebi:89371				PG(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))		GPG(38:6)	Phosphatidylglycerol(18:2w6/20:4w6)	Phosphatidylglycerol(38:6)	1-Linoleoyl-2-arachidonoyl-sn-glycero-3-phosphoglycerol	PG(38:6)	1-(9Z,12Z-Octadecadienoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-glycerol)	PG(18:2n6/20:4n6)	C44H75O10P	MMWTVDJVEFZVRA-KJNUSYEHSA-N	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	PG(18:2w6/20:4w6)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid	InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24,28,30,41-42,45-46H,3-10,15-16,20,23,25-27,29,31-40H2,1-2H3,(H,49,50)/b13-11-,14-12-,19-17-,21-18-,24-22-,30-28-/t41-,42+/m0/s1	GPG(18:2w6/20:4w6)	Phosphatidylglycerol(18:2n6/20:4n6)	GPG(18:2/20:4)	PG(18:2/20:4)	Phosphatidylglycerol(18:2/20:4)	GPG(18:2n6/20:4n6)	795.036		chebi:17517		hmdb	HMDB10655;	;pmid	20671299;	;formula	C44H75O10P
chebi:18204		chebi:11328	chebi:19157	chebi:19158	chebi:11327	chebi:764		16,17-didehydroprogesterone		312.44582	16-Dehydroprogesterone	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])C(C)=O	3,20-dioxopregna-4,16-diene	pregna-4,16-diene-3,20-dione	VRRHHTISESGZFN-RKFFNLMFSA-N	InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1	16,17-Didehydroprogesterone	C21H28O2	Delta(4,16)-pregnadiene-3,20-dione		chebi:36885	chebi:51689	chebi:47909		beilstein	1017308;	;cas	1096-38-4;	;kegg	C03207;	;formula	C21H28O2
chebi:97163				LSM-8542		IOQJCBWFRPGQBJ-BBANNHEPSA-N	587.710	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC(=NC=C4)N5CCOCC5)[C@H](C)CO	InChI=1S/C33H41N5O5/c1-23-19-38(24(2)21-39)32(40)29-11-7-6-10-28(29)27-9-5-4-8-25(27)22-43-30(23)20-36(3)33(41)35-26-12-13-34-31(18-26)37-14-16-42-17-15-37/h4-13,18,23-24,30,39H,14-17,19-22H2,1-3H3,(H,34,35,41)/t23-,24+,30-/m0/s1	C33H41N5O5		chebi:23665		lincs	LSM-8542;	;formula	C33H41N5O5
chebi:9955				(R)-(+)-verbenone		(+)-verbenone	(1R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one	InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m1/s1	CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C	(1R,5R)-2-pinen-4-one	(1R,5R)-(+)-pin-2-en-4-one	(1R,5R)-pin-2-en-4-one	DCSCXTJOXBUFGB-SFYZADRCSA-N	C10H14O	Verbenone	d-verbenone	(1R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one	150.21760	(1R-cis)-4,6,6-trimethylbicyclo(3.1.1)hept-3-en-2-one	(1R,5R)-(+)-2-pinen-4-one		chebi:78315		wikipedia	Verbenone;	;kegg	C09913;	;formula	C10H14O;	;cas	18309-32-5;	;patent	US2911442;	;pmid	24339334;	;reaxys	2042766
chebi:31645				Gallium Citrate (67 Ga)		C6H5O7.Ga	Gallium Citrate (67 Ga)	Gallium citrate Ga 67				cas	41183-64-6;	;kegg	D01936;	;formula	C6H5O7.Ga
chebi:64836				6,6-kestotetraose		(Fruf)3 (Glc)1	InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(7-29)20(38)15(33)11(44-24)4-40-23(6-28)19(37)14(32)10(43-23)3-39-22(5-27)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1	OLSNVZYFDBPHML-DLQNOBSRSA-N	6,6-kestotetraose	beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl alpha-D-glucopyranoside	OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO[C@]3(CO)O[C@H](CO[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	666.57770	C24H42O21				kegg	G11550;	;metacyc	CPD-9550;	;formula	C24H42O21
chebi:16019		chebi:14882	chebi:8392	chebi:20113		prenol		C5H10O	InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3	CC(C)=CCO	3-methyl-2-buten-1-ol	ASUAYTHWZCLXAN-UHFFFAOYSA-N	Prenol	3-methylbut-2-en-1-ol	86.13230	3-Methyl-2-buten-1-ol		chebi:50582	chebi:26244		cas	556-82-1;	;kegg	C01390	C17628;	;formula	C5H10O
chebi:123731				4,4,4-trifluoro-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CNC)[C@H](C)CO	C21H30F3N3O4	SFMSPGMXXHPKHG-HBUWYVDXSA-N	InChI=1S/C21H30F3N3O4/c1-13-11-27(14(2)12-28)20(30)9-15-8-16(26-19(29)6-7-21(22,23)24)4-5-17(15)31-18(13)10-25-3/h4-5,8,13-14,18,25,28H,6-7,9-12H2,1-3H3,(H,26,29)/t13-,14-,18-/m1/s1	445.477				lincs	LSM-35173;	;formula	C21H30F3N3O4
chebi:33020		chebi:58653	chebi:11480	chebi:30995		kojibiose		C12H22O11	2-O-alpha-D-Glucopyranosyl-D-glucose	2-O-alpha-D-glucopyranosyl-D-glucose	InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12+/m1/s1	2-alpha-D-glucosyl-D-glucose	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=O	PZDOWFGHCNHPQD-OQPGPFOOSA-N	alpha-D-glucopyranosyl-(1->2)-D-glucose	342.29650				cas	2140-29-6;	;reaxys	93816;	;formula	C12H22O11
chebi:75297				13-deoxydaunorubicin(1+)		C27H32NO9	InChI=1S/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/p+1/t11-,14-,16-,17-,22+,27-/m0/s1	CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1	514.54430	XAMIMZAWZUSOPA-JIGXQNLBSA-O	(1S,3S)-3-ethyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-azaniumyl-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside	13-deoxydaunorubicin				pmid	9098063	9864343;	;formula	C27H32NO9
chebi:49256				(S)-2-acetyl-2-hydroxybutanoate		(S)-2-acetyl-2-hydroxybutyrate	InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1	VUQLHQFKACOHNZ-LURJTMIESA-M	145.13326	(S)-2-Aceto-2-hydroxybutanoate	(S)-2-hydroxy-2-ethyl-3-oxobutanoate	CC[C@](O)(C(C)=O)C([O-])=O	(S)-2-Hydroxy-2-ethyl-3-oxobutanoate	(2S)-2-ethyl-2-hydroxy-3-oxobutanoate	C6H9O4		chebi:35973	chebi:36059		beilstein	3604112;	;kegg	C06006;	;formula	C6H9O4
chebi:109043				4-(4-chlorophenyl)-4-oxobutanoic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester		InChI=1S/C17H16ClNO5/c18-13-5-3-12(4-6-13)15(20)7-8-17(22)24-11-16(21)19-10-14-2-1-9-23-14/h1-6,9H,7-8,10-11H2,(H,19,21)	349.766	WJIQPVRRCCNTBT-UHFFFAOYSA-N	C17H16ClNO5	C1=COC(=C1)CNC(=O)COC(=O)CCC(=O)C2=CC=C(C=C2)Cl		chebi:76224		lincs	LSM-20441;	;formula	C17H16ClNO5
chebi:80592				7-Mercaptoheptanoylthreonine		InChI=1S/C11H21NO4S/c1-8(13)10(11(15)16)12-9(14)6-4-2-3-5-7-17/h8,10,13,17H,2-7H2,1H3,(H,12,14)(H,15,16)/t8-,10+/m1/s1	263.35400	C11H21NO4S	C[C@@H](O)[C@H](NC(=O)CCCCCCS)C(O)=O	MZUIODFZFFPDDR-SCZZXKLOSA-N		chebi:24654		kegg	C16594;	;knapsack	C00000768;	;formula	C11H21NO4S
chebi:93031				1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepane		C19H20F2N2O6S2	JPOSZEKFNLCUKY-UHFFFAOYSA-N	474.502	C1CN(CCN(C1)S(=O)(=O)C2=C(C=CC=C2F)F)S(=O)(=O)C3=CC4=C(C=C3)OCCO4	InChI=1S/C19H20F2N2O6S2/c20-15-3-1-4-16(21)19(15)31(26,27)23-8-2-7-22(9-10-23)30(24,25)14-5-6-17-18(13-14)29-12-11-28-17/h1,3-6,13H,2,7-12H2		chebi:35358		lincs	LSM-3307;	;formula	C19H20F2N2O6S2
chebi:132984				RO4927350		RKKBPPTYPGTSEA-FNVCAUGXSA-N	Ro 4927350	536.602	InChI=1S/C27H28N4O6S/c1-3-21(33)20-15-38-26(28-20)30-24(34)23(16(2)17-7-5-4-6-8-17)31-25(35)22(29-27(31)36)18-9-11-19(12-10-18)37-14-13-32/h4-12,15-16,22-23,32H,3,13-14H2,1-2H3,(H,29,36)(H,28,30,34)/t16-,22+,23-/m0/s1	(2S,3S)-2-{(4R)-4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl}-3-phenyl-N-(4-propionyl-1,3-thiazol-2-yl)butanamide	RO-4927350	C=1(C=CC=CC1)[C@@H]([C@@H](C(NC=2SC=C(N2)C(=O)CC)=O)N3C(N[C@@](C3=O)(C=4C=CC(=CC4)OCCO)[H])=O)C	C27H28N4O6S		chebi:37622	chebi:76224		cas	876755-27-0;	;reaxys	12496836;	;formula	C27H28N4O6S;	;pmid	19244124
chebi:31761				Lanoconazole		C14H10ClN3S2	Lanoconazole				cas	101530-10-3;	;kegg	D01092;	;formula	C14H10ClN3S2
chebi:115695				N-(4-ethoxyphenyl)-2-[5-oxo-1-phenyl-3-(2-pyridinylmethyl)-2-sulfanylidene-4-imidazolidinyl]acetamide		VEGBESMCQDBMTD-UHFFFAOYSA-N	InChI=1S/C25H24N4O3S/c1-2-32-21-13-11-18(12-14-21)27-23(30)16-22-24(31)29(20-9-4-3-5-10-20)25(33)28(22)17-19-8-6-7-15-26-19/h3-15,22H,2,16-17H2,1H3,(H,27,30)	460.550	C25H24N4O3S	CCOC1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=S)N2CC3=CC=CC=N3)C4=CC=CC=C4				lincs	LSM-27152;	;formula	C25H24N4O3S
chebi:86711				lignin cw compound-2015		538.220282668	COC=1C=C(C=CC1O)[C@H]([C@H](CO)OC=2C=CC(\\C=C\\CO)=CC2OC)OC=3C=CC(\\C=C\\CO)=CC3OC	RGTXPDPNPBRARZ-GOUKENADSA-N	InChI=1S/C30H34O9/c1-35-26-18-22(10-11-23(26)34)30(39-25-13-9-21(7-5-15-32)17-28(25)37-3)29(19-33)38-24-12-8-20(6-4-14-31)16-27(24)36-2/h4-13,16-18,29-34H,14-15,19H2,1-3H3/b6-4+,7-5+/t29-,30+/m0/s1	C30H34O9		chebi:51683		formula	C30H34O9
chebi:25273				methyladenosine		methyladenosines	InChI=1S/C11H15N5O4/c1-11(8(19)7(18)5(2-17)20-11)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,17-19H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1	C11H15N5O4	C[C@@]1([C@]([C@]([C@](CO)([H])O1)([H])O)([H])O)N2C=NC3=C(N)N=CN=C32	281.268	MXYRZDAGKTVQIL-IOSLPCCCSA-N		chebi:24909		chemspider	8054502;	;formula	C11H15N5O4
chebi:102394				LSM-13745		COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4F)[C@H]1N2)CO	InChI=1S/C19H19FN2O4/c1-26-19(25)16-12(9-23)14-8-22-15(17(16)21-14)7-6-11(18(22)24)10-4-2-3-5-13(10)20/h2-7,12,14,16-17,21,23H,8-9H2,1H3/t12-,14-,16+,17+/m0/s1	358.364	NXPHSKBMFHKARG-GUDXXQAFSA-N	C19H19FN2O4				lincs	LSM-13745;	;formula	C19H19FN2O4
chebi:126526				[(1S)-1-(hydroxymethyl)-7-methoxy-1'-methyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-phenylmethanone		CN1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5=CC=CC=C5	C25H29N3O3	419.517	GSJQWIMRHZMSNH-OAQYLSRUSA-N	InChI=1S/C25H29N3O3/c1-27-12-10-25(11-13-27)16-28(24(30)17-6-4-3-5-7-17)21(15-29)23-22(25)19-9-8-18(31-2)14-20(19)26-23/h3-9,14,21,26,29H,10-13,15-16H2,1-2H3/t21-/m1/s1				lincs	LSM-38090;	;formula	C25H29N3O3
chebi:34346				3-nitrophenol		InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H	Oc1cccc(c1)[N+]([O-])=O	1-hydroxy-3-nitrobenzene	meta-nitrophenol	m-nitrophenol	C6H5NO3	RTZZCYNQPHTPPL-UHFFFAOYSA-N	139.10880	3-hydroxynitrobenzene	3-nitrophenol	3-Nitrophenol	m-Hydroxynitrobenzene		chebi:88313		beilstein	1907946;	;kegg	C14418;	;gmelin	3293;	;formula	C6H5NO3;	;cas	554-84-7;	;reaxys	1907946;	;metacyc	CPD-9127;	;pmid	23763200	24068503
chebi:92445				3-furanyl-[4-[2-(4-methoxyphenyl)-5,6-dimethyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone		C24H25N5O3	InChI=1S/C24H25N5O3/c1-16-17(2)25-22-14-21(18-4-6-20(31-3)7-5-18)26-29(22)23(16)27-9-11-28(12-10-27)24(30)19-8-13-32-15-19/h4-8,13-15H,9-12H2,1-3H3	CC1=C(N2C(=CC(=N2)C3=CC=C(C=C3)OC)N=C1C)N4CCN(CC4)C(=O)C5=COC=C5	FYEXGWWQIOBTNZ-UHFFFAOYSA-N	431.488				lincs	LSM-2551;	;formula	C24H25N5O3
chebi:71131				N-hexacosadienoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	1-O-beta-D-glucosyl-N-hexacosadienoyl-15-methylhexadecasphing-4-enine	C49H91NO8		chebi:70815		formula	C49H91NO8
chebi:93038				3-(4-chlorophenyl)-N-(3-methoxyphenyl)-2-propenamide		C16H14ClNO2	COC1=CC=CC(=C1)NC(=O)C=CC2=CC=C(C=C2)Cl	RYAMDQKWNKKFHD-UHFFFAOYSA-N	InChI=1S/C16H14ClNO2/c1-20-15-4-2-3-14(11-15)18-16(19)10-7-12-5-8-13(17)9-6-12/h2-11H,1H3,(H,18,19)	287.741		chebi:23247		lincs	LSM-3316;	;formula	C16H14ClNO2
chebi:86615				Erone diacetate		InChI=1S/C21H22O8/c1-13(22)27-12-20(29-17-8-6-5-7-16(17)25-3)21(24)15-9-10-18(28-14(2)23)19(11-15)26-4/h5-11,20H,12H2,1-4H3	C21H22O8	HMLKFLPGXAYCDR-UHFFFAOYSA-N	402.13146766399996	CC(=O)OCC(C(C=1C=CC(=C(C1)OC)OC(C)=O)=O)OC2=CC=CC=C2OC		chebi:76224		formula	C21H22O8
chebi:126471				LSM-38035		520.545	IWGSBFJITLKYDC-JKSBSHDWSA-N	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)C)[C@H](C)CO	C26H31F3N4O4	InChI=1S/C26H31F3N4O4/c1-5-6-18-11-21-23(30-12-18)37-22(16(2)13-33(24(21)35)17(3)15-34)14-32(4)25(36)31-20-9-7-19(8-10-20)26(27,28)29/h5-12,16-17,22,34H,13-15H2,1-4H3,(H,31,36)/t16-,17+,22-/m0/s1				lincs	LSM-38035;	;formula	C26H31F3N4O4
chebi:120037				5-[[5-(diethylamino)-2-furanyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione		321.396	InChI=1S/C15H19N3O3S/c1-5-18(6-2)12-8-7-10(21-12)9-11-13(19)16(3)15(22)17(4)14(11)20/h7-9H,5-6H2,1-4H3	C15H19N3O3S	PRJQIMOPFUKMQG-UHFFFAOYSA-N	CCN(CC)C1=CC=C(O1)C=C2C(=O)N(C(=S)N(C2=O)C)C				lincs	LSM-31480;	;formula	C15H19N3O3S
chebi:68960				Saccharumoside B		COc1cc(ccc1O)C(=O)OC[C@H]1O[C@@H](Oc2ccc(CO)cc2OC)[C@H](O)[C@@H](O)[C@@H]1O	XDCJBRVCYFCQAN-OUUKCGNVSA-N	466.43520	4-O-(6-vanilloyl)-beta-D-glucopyranosyl vanillyl alcohol	C22H26O11	InChI=1S/C22H26O11/c1-29-15-8-12(4-5-13(15)24)21(28)31-10-17-18(25)19(26)20(27)22(33-17)32-14-6-3-11(9-23)7-16(14)30-2/h3-8,17-20,22-27H,9-10H2,1-2H3/t17-,18-,19+,20-,22-/m1/s1				pmid	22032697;	;formula	C22H26O11
chebi:115935				N-[(5S,6R,9R)-8-(benzenesulfonyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		PPUYVSOUEBCZTH-LJKQEARRSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=CC=C4	C28H34N4O7S	InChI=1S/C28H34N4O7S/c1-18-15-32(40(35,36)22-9-7-6-8-10-22)19(2)17-38-25-14-21(29-27(33)24-13-20(3)39-30-24)11-12-23(25)28(34)31(4)16-26(18)37-5/h6-14,18-19,26H,15-17H2,1-5H3,(H,29,33)/t18-,19-,26-/m1/s1	570.659		chebi:24995		lincs	LSM-27392;	;formula	C28H34N4O7S
chebi:59257				alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp-4P		alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranose	InChI=1S/C20H37O21P/c21-1-4(23)14-10(28)9(27)11(29)19(39-14)36-3-5(24)15-17(41-42(33,34)35)16(13(31)18(32)38-15)40-20-12(30)8(26)7(25)6(2-22)37-20/h4-32H,1-3H2,(H2,33,34,35)/t4-,5-,6+,7+,8-,9-,10-,11-,12+,13-,14+,15+,16+,17+,18-,19-,20+/m0/s1	ZELTWDGCNLKHSH-SZCITUTKSA-N	alpha-D-glucosyl-(1->3)-[L-glycero-alpha-D-manno-heptosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptose	[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	C20H37O21P	644.46890				pmid	12716894;	;formula	C20H37O21P
chebi:34893				Norcholestenol iodomethyl (131 I)		C27H45IO	Norcholestenol iodomethyl (131 I)	QJHZPCLORSPENH-DRTKWHMQSA-N	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](C[131I])C4=C(CC[C@H](O)C4)[C@H]3CC[C@]12C	Norcholestenol iodomethyl ((sup 131)I)	512.551	InChI=1S/C27H45IO/c1-17(2)6-5-7-18(3)25-10-11-26-24-14-19(16-28)23-15-20(29)8-9-21(23)22(24)12-13-27(25,26)4/h17-20,22,24-26,29H,5-16H2,1-4H3/t18-,19+,20+,22-,24-,25-,26+,27-/m1/s1/i28+4				cas	56897-09-7;	;kegg	D02043	C13547;	;formula	C27H45IO
chebi:99907				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,3S,6R)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		475.443	InChI=1S/C23H23F2N3O6/c24-14-2-4-16(25)18(8-14)28-23(31)27-17-5-3-15(34-21(17)11-29)9-22(30)26-10-13-1-6-19-20(7-13)33-12-32-19/h1-8,15,17,21,29H,9-12H2,(H,26,30)(H2,27,28,31)/t15-,17-,21-/m0/s1	C1OC2=C(O1)C=C(C=C2)CNC(=O)C[C@@H]3C=C[C@@H]([C@@H](O3)CO)NC(=O)NC4=C(C=CC(=C4)F)F	VZUMNNKKGVSTKF-WJPUGNRLSA-N	C23H23F2N3O6				lincs	LSM-11286;	;formula	C23H23F2N3O6
chebi:93221				LSM-3557		InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1	QJJXYPPXXYFBGM-CLAWHKJSSA-N	C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](C=C(C1)C)CC=C)O)C)C(=C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)O)C)OC)OC	804.020	C44H69NO12		chebi:24995	chebi:25106		lincs	LSM-3557;	;formula	C44H69NO12
chebi:60419				Man-beta1-2-Ins-1-P-Cer(d20:0/2-OH-26:0)		(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate	InChI=1S/C58H114NO17P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-46(62)57(70)59-44(45(61)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)43-73-77(71,72)76-56-53(68)51(66)50(65)52(67)55(56)75-58-54(69)49(64)48(63)47(42-60)74-58/h44-56,58,60-69H,3-43H2,1-2H3,(H,59,70)(H,71,72)/t44-,45+,46?,47+,48+,49-,50+,51+,52-,53+,54-,55+,56+,58?/m0/s1	MIPC-2' (C26)	C58H114NO17P	CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC	IOXZTTXRRSAOCW-WWEVDHMVSA-N	1128.49600	mannosylinositol phosphorylceramide B' (20:0/26:0)	1D-6-O-(D-mannopyranosyl)-myo-inositol 1-{(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl hydrogen phosphate}	mannosylinositol phosphorylceramide B' (C26)	MIPC-B' (C26)		chebi:25168		pmid	18296751	9368039;	;formula	C58H114NO17P
chebi:71207				(2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid		KGLCZTRXNNGESL-WFTYEQLWSA-N	[H]C(=O)\\C=C\\C=C(/O)C(O)=O	InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/b2-1+,5-3-	C6H6O4	(2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid	142.10940		chebi:17236		patent	US6548292;	;metacyc	CPD-14965;	;formula	C6H6O4;	;reaxys	8974337
chebi:27428		chebi:1706	chebi:20231		3alpha,7alpha-dihydroxy-5beta-cholestan-26-al		3alpha,7alpha-dihydroxy-5beta-cholestan-26-al	YWGOKHMOJTZGBN-UGMUFZQESA-N	418.65234	InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h16-25,29-30H,5-15H2,1-4H3/t17?,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1	3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al	C27H46O3	[H]C(=O)C(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C		chebi:36835	chebi:131565	chebi:36884		kegg	C05445;	;formula	C27H46O3
chebi:128505				N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methylpropyl)-2-pyridinecarboxamide		395.496	JYEONRJNSJJOQW-FKBYEOEOSA-N	InChI=1S/C23H29N3O3/c1-16(2)13-25(23(29)19-11-7-8-12-24-19)14-20-22(18-9-5-4-6-10-18)21(15-27)26(20)17(3)28/h4-12,16,20-22,27H,13-15H2,1-3H3/t20-,21-,22-/m0/s1	CC(C)CN(C[C@H]1[C@@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3	C23H29N3O3				lincs	LSM-40059;	;formula	C23H29N3O3
chebi:105110				N-(4-chlorophenyl)carbamic acid 2-pyridinylmethyl ester		C13H11ClN2O2	JQUSXPXUPFNCJK-UHFFFAOYSA-N	InChI=1S/C13H11ClN2O2/c14-10-4-6-11(7-5-10)16-13(17)18-9-12-3-1-2-8-15-12/h1-8H,9H2,(H,16,17)	262.692	C1=CC=NC(=C1)COC(=O)NC2=CC=C(C=C2)Cl		chebi:23003		lincs	LSM-16473;	;formula	C13H11ClN2O2
chebi:61552				(5R)-2,3-dimethyl-5-isopropenyl-2-cyclohexene-1-one		R-(-)-6-methylmenth-6,8-dien-2-one	CC(=C)[C@H]1CC(=O)C(C)=C(C)C1	(5R)-2,3-dimethyl-5-(1-methylethenyl)cyclohex-2-en-1-one	(5R)-2,3-dimethyl-5-isopropenylcyclohex-2-en-1-one	C11H16O	164.24410	(R)-6-methylcarvone	InChI=1S/C11H16O/c1-7(2)10-5-8(3)9(4)11(12)6-10/h10H,1,5-6H2,2-4H3/t10-/m1/s1	(R)-3-methylcarvone	CNIGYRRBFLTZNO-SNVBAGLBSA-N				pmid	11380545;	;formula	C11H16O;	;reaxys	4230699
chebi:69880				ajugacumbin A		C27H38O7	C\\C=C(/C)C(=O)OC[C@@]12[C@H](C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]21CO1)OC(C)=O	474.58640	InChI=1S/C27H38O7/c1-6-17(2)24(30)32-16-27-21(8-7-10-26(27)15-33-26)25(5,11-9-20-13-23(29)31-14-20)18(3)12-22(27)34-19(4)28/h6,13,18,21-22H,7-12,14-16H2,1-5H3/b17-6+/t18-,21-,22+,25+,26+,27+/m1/s1	{(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5,6-dimethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl (2E)-2-methylbut-2-enoate	TWZAPYCYRPQAOD-PIJHPVSDSA-N		chebi:47622	chebi:133131	chebi:50523	chebi:51702	chebi:49193		pmid	21682262;	;formula	C27H38O7;	;reaxys	5661356
chebi:60858				(1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid		AQGCSVBPRRQXIN-UJURSFKZSA-N	InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m0/s1	155.15130	N[C@@H]1[C@H](C=CCC1=O)C(O)=O	C7H9NO3	(1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid		chebi:60854		formula	C7H9NO3
chebi:133464				5alpha-pregnane-3,20beta-diol disulfate		C21H36O8S2	(20R)-5alpha-pregnane-3,20-diyl bis(hydrogen sulfate)	480.639	(5alpha,20R)-pregnane-3,20-diyl bis(hydrogen sulfate)	5alpha-pregnane-3,20R-diol disulfate	LSQGWMYMIHQKSA-PKGCTGQPSA-N	InChI=1S/C21H36O8S2/c1-13(28-30(22,23)24)17-6-7-18-16-5-4-14-12-15(29-31(25,26)27)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19H,4-12H2,1-3H3,(H,22,23,24)(H,25,26,27)/t13-,14+,15?,16+,17-,18+,19+,20+,21-/m1/s1	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)OS(O)(=O)=O)[H])[H])(CC[C@]4([H])[C@H](OS(O)(=O)=O)C)[H])C)[H])C		chebi:16158		formula	C21H36O8S2
chebi:77335				omega-4 unsaturated fatty acyl-CoA(4-)		n-4 UFA-CoA(4-)	C22H31N7O17P3SR	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O		chebi:77632		formula	C22H31N7O17P3SR
chebi:102776				1-[(2R,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea		InChI=1S/C24H32F3N3O3/c1-16(23(33-4)14-29(3)13-18-11-20(26)7-10-22(18)27)12-30(17(2)15-31)24(32)28-21-8-5-19(25)6-9-21/h5-11,16-17,23,31H,12-15H2,1-4H3,(H,28,32)/t16-,17-,23-/m1/s1	C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)CC2=C(C=CC(=C2)F)F)OC	467.525	FEKMHVLVYAIVTJ-SEPYTNNBSA-N	C24H32F3N3O3				lincs	LSM-14122;	;formula	C24H32F3N3O3
chebi:52041				DY-520XL		C26H30N2O7S	1-(5-carboxypentyl)-4-{2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]ethenyl}pyridinium-3-sulfonate	ITOJDWVAIOLCMZ-UHFFFAOYSA-N	514.59100	InChI=1S/C26H30N2O7S/c1-3-28(4-2)22-12-11-20-16-21(26(31)35-23(20)17-22)10-9-19-13-15-27(18-24(19)36(32,33)34)14-7-5-6-8-25(29)30/h9-13,15-18H,3-8,14H2,1-2H3,(H-,29,30,32,33,34)	[H]C(=C([H])c1cc2ccc(cc2oc1=O)N(CC)CC)c1cc[n+](CCCCCC(O)=O)cc1S([O-])(=O)=O				formula	C26H30N2O7S
chebi:37393		chebi:19930	chebi:11681		1-(3-sn-phosphatidyl)-sn-glycerol 3-phosphate		O[C@@H](COP(O)(O)=O)COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O	1-(3-sn-phosphatidyl)-sn-glycerol 3-phosphates	C8H14O13P2R2	Phosphatidylglycerophosphate	380.13650	1,2-Diacyl-sn-glycero-3-phospho-sn-glycerol 3'-phosphate		chebi:17264		kegg	C03892;	;formula	C8H14O13P2R2
chebi:76354				5'-CGCUUIGCm(1)IUGCGp-3'		4212.46760	Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](CO)O[C@H]([C@@H]9O)n9ccc(N)nc9=O)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)O[C@H]([C@@H]7O)n7ccc(N)nc7=O)O[C@H]([C@@H]6O)n6ccc(=O)[nH]c6=O)O[C@H]([C@@H]5O)n5ccc(=O)[nH]c5=O)O[C@H]([C@@H]4O)n4cnc5c(O)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c2nc(N)[nH]c3=O)n2ccc(N)nc2=O)n2cnc3c2nc(N)[nH]c3=O)n2ccc(=O)[nH]c2=O)[C@H]1O	C-G-C-U-U-I-G-C-m(1)I-U-G-C-Gp	CpGpCpUpUpIpGpCpm(1)IpUpGpCpGp	InChI=1S/C124H155N46O95P13/c1-157-30-141-90-62(100(157)193)140-36-166(90)109-72(184)85(262-274(218,219)235-23-44-83(70(182)107(246-44)164-15-8-56(174)148-124(164)200)260-273(216,217)238-27-48-87(74(186)112(251-48)169-34-138-60-93(169)151-116(131)155-98(60)191)264-276(222,223)232-18-39-78(65(177)102(241-39)159-10-3-51(126)143-119(159)195)255-268(206,207)228-17-38-77(253-266(201,202)203)64(176)110(247-38)167-32-136-58-91(167)149-114(129)153-96(58)189)46(249-109)25-237-271(212,213)257-80-41(243-104(67(80)179)161-12-5-53(128)145-121(161)197)20-234-277(224,225)265-88-49(252-113(75(88)187)170-35-139-61-94(170)152-117(132)156-99(61)192)28-239-278(226,227)261-84-45(248-108(71(84)183)165-31-135-57-89(165)133-29-134-95(57)188)24-236-272(214,215)259-82-43(245-106(69(82)181)163-14-7-55(173)147-123(163)199)22-231-270(210,211)258-81-42(244-105(68(81)180)162-13-6-54(172)146-122(162)198)21-230-269(208,209)256-79-40(242-103(66(79)178)160-11-4-52(127)144-120(160)196)19-233-275(220,221)263-86-47(250-111(73(86)185)168-33-137-59-92(168)150-115(130)154-97(59)190)26-229-267(204,205)254-76-37(16-171)240-101(63(76)175)158-9-2-50(125)142-118(158)194/h2-15,29-49,63-88,101-113,171,175-187H,16-28H2,1H3,(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H2,125,142,194)(H2,126,143,195)(H2,127,144,196)(H2,128,145,197)(H,133,134,188)(H,146,172,198)(H,147,173,199)(H,148,174,200)(H2,201,202,203)(H3,129,149,153,189)(H3,130,150,154,190)(H3,131,151,155,191)(H3,132,152,156,192)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-/m1/s1	CGCUUIGCm(1)IUGCGp	UHXLGXNKCDXGEN-AHZNMUDLSA-N	C124H155N46O95P13				pmid	10411130;	;formula	C124H155N46O95P13
chebi:128045				(6R,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		CS(=O)(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4	C22H28N2O4S	InChI=1S/C22H28N2O4S/c1-29(27,28)23-13-19-22(20(15-25)24(19)21(26)14-23)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,13-15H2,1H3/t19-,20-,22+/m0/s1	ZSUKBHXIWPHONU-JAXLGGSGSA-N	416.536				lincs	LSM-39601;	;formula	C22H28N2O4S
chebi:95453				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		InChI=1S/C33H38N2O5/c36-27-21-35(19-24-10-12-29(13-11-24)39-28-8-2-1-3-9-28)31-15-14-30(40-32(31)23-38-22-27)18-33(37)34-17-16-25-6-4-5-7-26(25)20-34/h1-13,27,30-32,36H,14-23H2/t27-,30-,31-,32+/m1/s1	HJQSQTAMFLANGO-JMSBNOGBSA-N	542.666	C33H38N2O5	C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@H]1CC(=O)N5CCC6=CC=CC=C6C5		chebi:35618		lincs	LSM-6832;	;formula	C33H38N2O5
chebi:52624				antimony-121 atom		WATWJIUSRGPENY-BJUDXGSMSA-N	InChI=1S/Sb/i1-1	(121)Sb	120.90382	[121Sb]	Sb	antimony-121	(121)51Sb		chebi:30304		formula	Sb
chebi:82572				5-(3-Pyridyl)-2-hydroxytetrahydrofuran		InChI=1S/C9H11NO2/c11-9-4-3-8(12-9)7-2-1-5-10-6-7/h1-2,5-6,8-9,11H,3-4H2	C9H11NO2	165.18910	LHGVLZHIYVKZBT-UHFFFAOYSA-N	OC1CCC(O1)c1cccnc1				cas	53798-73-5;	;kegg	C19578;	;formula	C9H11NO2
chebi:126929				N-[[(2R,3S)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzamide		InChI=1S/C28H34FN3O4/c1-18-15-32(19(2)17-33)28(35)24-13-22(20-8-5-4-6-9-20)14-30-26(24)36-25(18)16-31(3)27(34)21-10-7-11-23(29)12-21/h7-8,10-14,18-19,25,33H,4-6,9,15-17H2,1-3H3/t18-,19+,25-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@H](C)CO	YQGAKIQJRGADCP-CEYNDMKZSA-N	495.587	C28H34FN3O4				lincs	LSM-38492;	;formula	C28H34FN3O4
chebi:43989				morpholine-4-carbaldehyde		N-CARBONYLMORPHOLINE	InChI=1S/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2	C5H9NO2	LCEDQNDDFOCWGG-UHFFFAOYSA-N	[H]C(=O)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H]	115.13050	morpholine-4-carbaldehyde				pdbechem	MOR;	;formula	C5H9NO2
chebi:66711				methyl brevifolincarboxylate		COC(=O)C1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c12	C14H10O8	methyl 7,8,9-trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrocyclopenta[c]isochromene-1-carboxylate	InChI=1S/C14H10O8/c1-21-13(19)5-3-7(16)12-9(5)8-4(14(20)22-12)2-6(15)10(17)11(8)18/h2,5,15,17-18H,3H2,1H3	306.22440	JNWDNAASYHRXMG-UHFFFAOYSA-N		chebi:18946	chebi:3992		cas	154702-76-8;	;pmid	20433066	18557426	18187278	16394535	17268086;	;formula	C14H10O8;	;reaxys	10289547
chebi:120990				1,3-benzothiazole-6-carboxylic acid (2-benzamido-2-oxoethyl) ester		C1=CC=C(C=C1)C(=O)NC(=O)COC(=O)C2=CC3=C(C=C2)N=CS3	NAJUTMBTWCQNPO-UHFFFAOYSA-N	C17H12N2O4S	340.355	InChI=1S/C17H12N2O4S/c20-15(19-16(21)11-4-2-1-3-5-11)9-23-17(22)12-6-7-13-14(8-12)24-10-18-13/h1-8,10H,9H2,(H,19,20,21)				lincs	LSM-32433;	;formula	C17H12N2O4S
chebi:69514				rubinaphthin A methyl ester		2-carbomethoxy-1,4-naphthohydroquinone-4-O-beta-D-glucopyranoside	COC(=O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O	methyl 4-(beta-D-glucopyranosyloxy)-1-hydroxynaphthalene-2-carboxylate	C18H20O9	380.34600	InChI=1S/C18H20O9/c1-25-17(24)10-6-11(8-4-2-3-5-9(8)13(10)20)26-18-16(23)15(22)14(21)12(7-19)27-18/h2-6,12,14-16,18-23H,7H2,1H3/t12-,14-,15+,16-,18-/m1/s1	ZZJSOQXSWDNDJW-AEWXESQOSA-N		chebi:22798		reaxys	22020808;	;formula	C18H20O9;	;pmid	21973054
chebi:82061				Furconazole-cis		C15H14Cl2F3N3O2	FC(F)(F)CO[C@H]1CC[C@@](Cn2cncn2)(O1)c1ccc(Cl)cc1Cl	396.19200	ULCWZQJLFZEXCS-KGLIPLIRSA-N	InChI=1S/C15H14Cl2F3N3O2/c16-10-1-2-11(12(17)5-10)14(6-23-9-21-8-22-23)4-3-13(25-14)24-7-15(18,19)20/h1-2,5,8-9,13H,3-4,6-7H2/t13-,14+/m1/s1		chebi:23697		cas	112839-32-4;	;kegg	C18919;	;formula	C15H14Cl2F3N3O2
chebi:111043				N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C	C30H43N3O5	525.681	InChI=1S/C30H43N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h6-8,12-15,17,21-23,28,34H,9-11,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23+,28-/m1/s1	LQSMEYMBJWSEPC-YFUNBVQMSA-N		chebi:24995		lincs	LSM-22486;	;formula	C30H43N3O5
chebi:80942				Neobyakangelicol		InChI=1S/C17H16O6/c1-9(2)12(18)8-22-17-15-11(6-7-21-15)14(20-3)10-4-5-13(19)23-16(10)17/h4-7,12,18H,1,8H2,2-3H3	COc1c2ccoc2c(OCC(O)C(C)=C)c2oc(=O)ccc12	C17H16O6	316.30530	UBAMGTKSOKGECF-UHFFFAOYSA-N				kegg	C17126;	;formula	C17H16O6
chebi:128023				(2R)-2-[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C20H31N3O4S/c1-15-13-23(16(2)14-24)28(25,26)20-9-8-17(7-6-10-22(4)5)11-18(20)27-19(15)12-21-3/h8-9,11,15-16,19,21,24H,10,12-14H2,1-5H3/t15-,16-,19-/m1/s1	409.545	C20H31N3O4S	YIDCJSIMEGPZQS-GPMSIDNRSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CNC)[C@H](C)CO		chebi:35618		lincs	LSM-39579;	;formula	C20H31N3O4S
chebi:5439				Glutethimide		Glutethimide	217.264	JMBQKKAJIKAWKF-UHFFFAOYSA-N	CCC1(CCC(=O)NC1=O)c1ccccc1	InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)	C13H15NO2	2-Ethyl-2-phenylglutarimide				cas	77-21-4;	;kegg	C07489	D00532;	;formula	C13H15NO2
chebi:95731				N-[[(2R,3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		KFBFJFZZVCOITQ-MDZRGWNJSA-N	447.526	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)(C)O)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO	C23H33N3O6	InChI=1S/C23H33N3O6/c1-15-11-26(16(2)13-27)22(29)18-9-17(7-8-23(3,4)30)10-24-21(18)32-19(15)12-25(5)20(28)14-31-6/h9-10,15-16,19,27,30H,11-14H2,1-6H3/t15-,16-,19+/m1/s1		chebi:35618		lincs	LSM-7110;	;formula	C23H33N3O6
chebi:129598				LSM-41149		C25H35N3O4	InChI=1S/C25H35N3O4/c1-4-5-18-6-8-19(9-7-18)22-21(14-29)28(23(30)20-10-12-32-13-11-20)25(22)15-27(16-25)24(31)26-17(2)3/h4-9,17,20-22,29H,10-16H2,1-3H3,(H,26,31)/t21-,22+/m0/s1	ZCRMOOHSKDFHIF-FCHUYYIVSA-N	441.564	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)NC(C)C)C(=O)C4CCOCC4)CO				lincs	LSM-41149;	;formula	C25H35N3O4
chebi:41679				N-[(3S,6R)-6-\{(S,E)-4-ethoxycarbonyl-1-[(S)-2-oxopyrrolidin-3-yl]but-3-en-2-ylcarbamoyl\}-2,9-dimethyl-4-oxodec-8-en-3-yl]-5-methylisoxazole-3-carboxamide		CSNQHKJCKPMZCY-YFUAOJPXSA-N	InChI=1S/C29H42N4O7/c1-7-39-25(35)11-10-22(15-21-12-13-30-27(21)36)31-28(37)20(9-8-17(2)3)16-24(34)26(18(4)5)32-29(38)23-14-19(6)40-33-23/h8,10-11,14,18,20-22,26H,7,9,12-13,15-16H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)/b11-10+/t20-,21+,22-,26+/m1/s1	C29H42N4O7	N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE	ethyl (2E,4S)-4-{[(2R,5S)-6-methyl-2-(3-methylbut-2-en-1-yl)-5-{[(5-methylisoxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate	558.66654	[H]N1C(=O)[C@@]([H])(C([H])([H])C1([H])[H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)[C@@]([H])(N([H])C(=O)c1noc(c1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C(\\[H])=C(/[H])C(=O)OC([H])([H])C([H])([H])[H]		chebi:74223		pdbechem	CY6;	;formula	C29H42N4O7
chebi:116516				N-cyclohexyl-3-(3,4-dimethoxyphenyl)-N-(2-pyridinyl)-2-propenamide		C22H26N2O3	YSVXHIHWZLGYLG-UHFFFAOYSA-N	InChI=1S/C22H26N2O3/c1-26-19-13-11-17(16-20(19)27-2)12-14-22(25)24(18-8-4-3-5-9-18)21-10-6-7-15-23-21/h6-7,10-16,18H,3-5,8-9H2,1-2H3	COC1=C(C=C(C=C1)C=CC(=O)N(C2CCCCC2)C3=CC=CC=N3)OC	366.454				lincs	LSM-27970;	;formula	C22H26N2O3
chebi:114556				N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)-2-propenamide		InChI=1S/C17H14FN5O/c18-13-9-6-12(7-10-13)8-11-15(24)20-17-21-16(19)23(22-17)14-4-2-1-3-5-14/h1-11H,(H3,19,20,21,22,24)	323.325	C1=CC=C(C=C1)N2C(=NC(=N2)NC(=O)C=CC3=CC=C(C=C3)F)N	C17H14FN5O	IKMJGJDDBOKWMY-UHFFFAOYSA-N		chebi:23247		lincs	LSM-26017;	;formula	C17H14FN5O
chebi:118724				N-(cyclopropylmethyl)-2-[(2S,5S,6R)-5-[[(3-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetamide		InChI=1S/C19H26FN3O4/c20-13-2-1-3-14(8-13)22-19(26)23-16-7-6-15(27-17(16)11-24)9-18(25)21-10-12-4-5-12/h1-3,8,12,15-17,24H,4-7,9-11H2,(H,21,25)(H2,22,23,26)/t15-,16-,17-/m0/s1	LHRABQACLPZHAR-ULQDDVLXSA-N	379.427	C19H26FN3O4	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NCC2CC2)CO)NC(=O)NC3=CC(=CC=C3)F				lincs	LSM-30173;	;formula	C19H26FN3O4
chebi:97435				(2S,3S,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile		342.414	SEDZELNMUHOWSZ-KURKYZTESA-N	InChI=1S/C18H18N2O3S/c19-11-16-18(15-9-5-2-6-10-15)17(12-21)20(16)24(22,23)13-14-7-3-1-4-8-14/h1-10,16-18,21H,12-13H2/t16-,17-,18+/m1/s1	C1=CC=C(C=C1)CS(=O)(=O)N2[C@@H]([C@H]([C@H]2C#N)C3=CC=CC=C3)CO	C18H18N2O3S				lincs	LSM-8814;	;formula	C18H18N2O3S
chebi:7905				Panamine		Panamine	C20H33N3	C1CCN2C[C@]34C[C@@H](C[C@@H]5CCCN([C@@H]6CCC[C@@H]3N6)[C@@H]45)[C@H]2C1	MRLGBUWOAFGOBH-LYFDQMJQSA-N	InChI=1S/C20H33N3/c1-2-9-22-13-20-12-15(16(22)6-1)11-14-5-4-10-23(19(14)20)18-8-3-7-17(20)21-18/h14-19,21H,1-13H2/t14-,15?,16+,17?,18?,19+,20+/m0/s1	315.497				cas	2448-27-3;	;kegg	C10778;	;knapsack	C00002231;	;formula	C20H33N3
chebi:91501				(3-propan-2-yloxyphenyl)-[1-[(1-propan-2-yl-4-pyrazolyl)methyl]-3-piperidinyl]methanone		InChI=1S/C22H31N3O2/c1-16(2)25-14-18(12-23-25)13-24-10-6-8-20(15-24)22(26)19-7-5-9-21(11-19)27-17(3)4/h5,7,9,11-12,14,16-17,20H,6,8,10,13,15H2,1-4H3	369.501	SBSKQOIYKJFAJN-UHFFFAOYSA-N	C22H31N3O2	CC(C)N1C=C(C=N1)CN2CCCC(C2)C(=O)C3=CC(=CC=C3)OC(C)C		chebi:76224		lincs	LSM-1276;	;formula	C22H31N3O2
chebi:89174				DG(18:2(9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)		C43H70O5	DAG(40:7)	DG(18:2w6/22:5w6)	(2S)-1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate	DAG(18:2n6/22:5n6)	DAG(18:2/22:5)	Diacylglycerol	Diglyceride	DG(18:2/22:5)	1-Linoleoyl-2-osbondoyl-sn-glycerol	Diacylglycerol(18:2/22:5)	DG(18:2n6/22:5n6)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	Diacylglycerol(18:2w6/22:5w6)	InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26,28,32,34,41,44H,3-10,15-16,20,24-25,27,29-31,33,35-40H2,1-2H3/b13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,34-32-/t41-/m0/s1	Diacylglycerol(18:2n6/22:5n6)	Diacylglycerol(40:7)	1-Linoleoyl-2-docosapentaenoyl-sn-glycerol	DAG(18:2w6/22:5w6)	DG(40:7)	VQRULMYDUJBUJI-JQDWYLMKSA-N	667.015		chebi:18035		hmdb	HMDB07264;	;pmid	20671299;	;formula	C43H70O5
chebi:28839		chebi:41711	chebi:41718	chebi:9551	chebi:21269	chebi:41628	chebi:41743		3-disulfanyl-L-alanine		cysteine perthiol	C3H7NO2S2	XBKONSCREBSMCS-REOHCLBHSA-N	2-amino-3-hydropersulfidopropanoic acid	thiocysteine	cysteine persulfide	3-disulfanyl-L-alanine	InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1	2-amino-3-hydrodisulfidopropanoic acid	Thiocysteine	3-(thiosulfeno)-alanine	N[C@@H](CSS)C(O)=O	(R)-2-amino-3-disulfanylpropanoic acid	2-amino-3-disulfanylpropanoic acid	S-sulfanylcysteine	153.22522	2-amino-3-persulfhydrylpropanoic acid		chebi:47910		pdbechem	CSS;	;kegg	C01962;	;formula	C3H7NO2S2;	;cas	5652-32-4;	;drugbank	DB02761;	;resid	AA0269;	;pmid	10753862	9867829	14644425	12686149	12382038	9099686	16855700	10760256	12386155;	;reaxys	6381723
chebi:60504				iron-sulfur-iron cofactor		[O-]C(=O)CCC1(CC([O-])=O)O[Fe]23(OC1=O)[S]1[Fe]45S[Fe]67[S]8[Fe]9[S]6[Fe]6%10S[Fe]%11([S]24)[S]3[Fe]11S[Fe]8([S]96)[N]57%10%111	951.47000	C7H6Fe8NO7S9	XHMDOGOORSYDTG-UHFFFAOYSA-K	InChI=1S/C7H9O7.8Fe.N.9S/c8-4(9)1-2-7(14,6(12)13)3-5(10)11;;;;;;;;;;;;;;;;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;;;;;;;;;;;;;;/q-1;;;;;;;;+2;;;;;;;;;;/p-3	[8Fe-9S-C-homocitryl] cluster				formula	C7H6Fe8NO7S9
chebi:120178				3,5-dichloro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]ethyl]benzamide		C23H27Cl2N3O5	496.384	YKQIDJUJSSSEIT-PWRODBHTSA-N	InChI=1S/C23H27Cl2N3O5/c1-32-18-4-2-17(3-5-18)27-23(31)28-20-7-6-19(33-21(20)13-29)8-9-26-22(30)14-10-15(24)12-16(25)11-14/h2-5,10-12,19-21,29H,6-9,13H2,1H3,(H,26,30)(H2,27,28,31)/t19-,20+,21+/m0/s1	COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)C3=CC(=CC(=C3)Cl)Cl				lincs	LSM-31621;	;formula	C23H27Cl2N3O5
chebi:48442				purine 2',3'-dideoxyribonucleoside		purine 2',3'-dideoxyribonucleosides		chebi:60173	chebi:47945		formula	
chebi:76654				(3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-CoA		1208.23500	(R)-3-hydroxy-(15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA	InChI=1S/C51H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,37-40,44-46,50,59,62-63H,4,7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/b6-5-,9-8-,12-11-,15-14-,18-17-/t39-,40-,44-,45-,46+,50-/m1/s1	ZFKMTILXBWNELO-YFDUICMCSA-N	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(R)-3-hydroxy-(15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-coenzyme A	(3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-coenzyme A	C51H84N7O18P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriaconta-15,18,21,24,27-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:15456	chebi:51006	chebi:20060	chebi:61910		formula	C51H84N7O18P3S
chebi:30417				astatide		VDAZFUUMKCQRLN-UHFFFAOYSA-N	[At-]	astatide	At	astatide(1-)	At(-)	210.00000	InChI=1S/At/q-1		chebi:16042		gmelin	473904;	;formula	At
chebi:29985		chebi:21301	chebi:13107		L-glutamate(1-)		L-glutamate	L-glutamic acid monoanion	[NH3+][C@@H](CCC([O-])=O)C([O-])=O	WHUUTDBJXJRKMK-VKHMYHEASA-M	(2S)-2-ammoniopentanedioate	C5H8NO4	146.12136	L-glutamic acid, ion(1-)	hydrogen L-glutamate	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1	L-glutamate(1-)		chebi:62031	chebi:14321		cas	11070-68-1;	;gmelin	936654;	;formula	C5H8NO4;	;metacyc	GLT
chebi:17775		chebi:46455	chebi:9885		7,9-dihydro-1H-purine-2,6,8(3H)-trione		C5H4N4O3	InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)	2,6,8-trioxypurine	LEHOTFFKMJEONL-UHFFFAOYSA-N	urate	2,6,8-trioxopurine	7,9-dihydro-1H-purine-2,6,8(3H)-trione	Uric acid	URIC ACID	O=c1[nH]c2[nH]c(=O)[nH]c(=O)c2[nH]1	Urate	purine-2,6,8(1H,3H,9H)-trione	168.11042		chebi:27226		wikipedia	Uric_acid;	;pdbechem	URC;	;kegg	C00366;	;formula	C5H4N4O3;	;beilstein	156158;	;metacyc	URATE;	;knapsack	C00007301;	;reaxys	156158;	;cas	69-93-2;	;hmdb	HMDB00289;	;gmelin	241332;	;drugbank	DB01696;	;pmid	22770225
chebi:121521				N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[[3,4-dioxo-2-(1-pyrrolidinyl)-1-cyclobutenyl]amino]methyl]-1-cyclohexanecarboxamide		COC1=C(C=C(C=C1)CCNC(=O)C2CCC(CC2)CNC3=C(C(=O)C3=O)N4CCCC4)OC	C26H35N3O5	GHYKYBYQVDPVMZ-UHFFFAOYSA-N	InChI=1S/C26H35N3O5/c1-33-20-10-7-17(15-21(20)34-2)11-12-27-26(32)19-8-5-18(6-9-19)16-28-22-23(25(31)24(22)30)29-13-3-4-14-29/h7,10,15,18-19,28H,3-6,8-9,11-14,16H2,1-2H3,(H,27,32)	469.574		chebi:51681		lincs	LSM-32964;	;formula	C26H35N3O5
chebi:92787				N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-(phenylthio)acetamide		InChI=1S/C24H20N4O4S/c1-30-24-26-23(16-7-12-20-21(13-16)32-15-31-20)28(27-24)18-10-8-17(9-11-18)25-22(29)14-33-19-5-3-2-4-6-19/h2-13H,14-15H2,1H3,(H,25,29)	C24H20N4O4S	QPGYAMIHXLCFTJ-UHFFFAOYSA-N	460.507	COC1=NN(C(=N1)C2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)NC(=O)CSC5=CC=CC=C5				lincs	LSM-2989;	;formula	C24H20N4O4S
chebi:37756				disulfur dinitride		92.14548	N2S2	disulfur dinitride	HGFWWXXKPBDJAH-UHFFFAOYSA-N	InChI=1S/N2S2/c1-3-2-4-1	S1N=S=N1				wikipedia	Disulfur_dinitride;	;cas	25474-92-4;	;pmid	21528874	19082089;	;formula	N2S2
chebi:18019		chebi:6264	chebi:43950	chebi:21351	chebi:13135		L-lysine		6-ammonio-L-norleucine	Lys	C6H14N2O2	(2S)-2,6-diaminohexanoic acid	L-lysine	L-2,6-Diaminocaproic acid	Lysine acid	lysinum	NCCCC[C@H](N)C(O)=O	(S)-alpha,epsilon-diaminocaproic acid	lysina	L-Lysine	(S)-lysine	KDXKERNSBIXSRK-YFKPBYRVSA-N	lysine	L-Lysin	K	InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1	(S)-2,6-diaminohexanoic acid	146.18764		chebi:25094	chebi:22658	chebi:83813	chebi:15705		wikipedia	Lysine;	;kegg	D02304	C00047;	;formula	C6H14N2O2;	;cas	56-87-1;	;metacyc	LYS;	;knapsack	C00001378;	;reaxys	1722531;	;beilstein	1722531;	;hmdb	HMDB00182;	;ecmdb	ECMDB00182;	;gmelin	364182;	;drugbank	DB00123;	;ymdb	YMDB00330;	;pmid	23325920	8587651	23167968	8070089	24831709	16901854	10930630	22575419	24064214	23722415	22019452	17051348	22064742	22735334	17979222
chebi:124620				N-[(2R,3S,6S)-6-[2-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(3-pyridinyl)acetamide		431.486	LEDFMEUSPBTDMF-BZSNNMDCSA-N	CC1=C(C(=NO1)C)NC(=O)NCC[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)CC3=CN=CC=C3	InChI=1S/C21H29N5O5/c1-13-20(14(2)31-26-13)25-21(29)23-9-7-16-5-6-17(18(12-27)30-16)24-19(28)10-15-4-3-8-22-11-15/h3-4,8,11,16-18,27H,5-7,9-10,12H2,1-2H3,(H,24,28)(H2,23,25,29)/t16-,17-,18-/m0/s1	C21H29N5O5				lincs	LSM-36062;	;formula	C21H29N5O5
chebi:57643		chebi:64613	chebi:59796		1,2-diacyl-sn-glycero-3-phosphocholine		C10H18NO8PR2	1,2-diacyl-sn-glycero-3-phosphocholine betaine	311.226	a 1,2-diacyl-sn-glycero-3-phosphocholine	C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*		chebi:64482		formula	C10H18NO8PR2
chebi:21363		chebi:44524		methionine sulfone		L-methionine sulfone	CS(=O)(=O)CC[C@H](N)C(O)=O	(2S)-2-amino-4-(methylsulfonyl)butanoic acid	L-2-amino-4-(methylsulfonyl)butanoic acid	181.21000	C5H11NO4S	UCUNFLYVYCGDHP-BYPYZUCNSA-N	InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1	(S)-Amino-4-(methylsulphonyl)butyric acid	S-DIOXYMETHIONINE		chebi:83822		pdbechem	OMT;	;formula	C5H11NO4S;	;cas	7314-32-1;	;metacyc	CPD-3739;	;reaxys	1725510;	;pmid	18071251	20944408	939991
chebi:85917				(1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate		S-[(1R,2S)-2-hydroxy-1-phosphonopropyl]-L-cysteine	C6H14NO6PS	C[C@H](O)[C@@H](SC[C@H](N)C(O)=O)P(O)(O)=O	259.21700	InChI=1S/C6H14NO6PS/c1-3(8)6(14(11,12)13)15-2-4(7)5(9)10/h3-4,6,8H,2,7H2,1H3,(H,9,10)(H2,11,12,13)/t3-,4-,6+/m0/s1	ACZNEKUZDVGTFM-RVJQKOHUSA-N		chebi:27532	chebi:35681		pmid	11244082;	;formula	C6H14NO6PS;	;reaxys	8137249
chebi:27895		chebi:1042		2-chloro-cis,cis-muconic acid		C6H5ClO4	2-Chloro-cis,cis-muconate	OZNNVVBQWHRHHH-HSFFGMMNSA-N	InChI=1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/b3-1-,4-2+	OC(=O)\\C=C/C=C(/Cl)C(O)=O	176.55420	(2E,4Z)-2-chlorohexa-2,4-dienedioic acid		chebi:38434		beilstein	1724076;	;kegg	C03572;	;formula	C6H5ClO4
chebi:133776				beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-alpha-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		1510.558	GalNAc-3'-isoLM1	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	GalNAcbeta1-4(NeuAcalpha2-3)Galalpha1-3GlcNAcbeta1-4Galbeta1-4Glcbeta1-1Cer	beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-alpha-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	O([C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]2O)O)CO)CO)O)[C@@H]3[C@@H]([C@H]([C@H](O)[C@H](O3)CO)O[C@@H]4O[C@@H]([C@@H]([C@@H]([C@H]4O)O[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O[C@H]6[C@@H]([C@H]([C@@H](O)[C@H](O6)CO)O)NC(=O)C)CO)NC(C)=O	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->3)]-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucoside	C64H109N4O36R		chebi:36542		pmid	2473071;	;formula	C64H109N4O36R
chebi:28833		chebi:5340	chebi:24243		gibberellin A3		C19H22O6	(+)-gibberellic acid	Gibberellinsaeure	2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid	IXORZMNAPKEEDV-OBDJNFEBSA-N	(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylic acid	gibberellin 3	gibberellic acid GA3	gibberellic acid	InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1	Gibberellin A3	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O	GA3	Gibberellin	346.37440		chebi:20858	chebi:25000	chebi:38305		wikipedia	Gibberellic_acid;	;pdbechem	GA3;	;kegg	C01699;	;formula	C19H22O6;	;lipid_maps_instance	LMPR0104170002;	;beilstein	54346;	;metacyc	GIBBERELLIN;	;knapsack	C00000003;	;pmid	22044348	21216576	19815399	18948165	23857350	23076568	23818834	22516192;	;cas	77-06-5;	;hmdb	HMDB03559;	;agr	IND44675921;	;drugbank	DB07814;	;reaxys	54346
chebi:91847				1-[2-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propoxy]ethyl]imidazole		C22H26N2O3	HLMBXBGDBBCYII-UHFFFAOYSA-N	COC1=CC=C(C=C1)CCCOC(CN2C=CN=C2)C3=CC=C(C=C3)OC	366.454	InChI=1S/C22H26N2O3/c1-25-20-9-5-18(6-10-20)4-3-15-27-22(16-24-14-13-23-17-24)19-7-11-21(26-2)12-8-19/h5-14,17,22H,3-4,15-16H2,1-2H3		chebi:59859		lincs	LSM-1766;	;formula	C22H26N2O3
chebi:111765				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	InChI=1S/C34H43N5O6/c1-23-20-39(24(2)22-40)33(42)28-19-26(35-32(41)13-14-38-15-17-44-18-16-38)11-12-30(28)45-31(23)21-37(3)34(43)36-29-10-6-8-25-7-4-5-9-27(25)29/h4-12,19,23-24,31,40H,13-18,20-22H2,1-3H3,(H,35,41)(H,36,43)/t23-,24-,31+/m1/s1	C34H43N5O6	617.736	NJKSMJYTSLFNSQ-GQIGMWPISA-N				lincs	LSM-23178;	;formula	C34H43N5O6
chebi:106222				N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		CCCC#CC1=CC2=C(N=C1)O[C@H]([C@H](CN(C2=O)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	NKXMQWDASBSVNS-SKPFHBQLSA-N	463.570	InChI=1S/C27H33N3O4/c1-5-6-8-11-21-14-23-25(28-15-21)34-24(19(2)16-30(27(23)33)20(3)18-31)17-29(4)26(32)22-12-9-7-10-13-22/h7,9-10,12-15,19-20,24,31H,5-6,16-18H2,1-4H3/t19-,20-,24-/m0/s1	C27H33N3O4		chebi:22702		lincs	LSM-17583;	;formula	C27H33N3O4
chebi:34910				pentetrazol		Cardosan	138.17040	Corazole	Corazol	Coryvet	1,5-pentamethylenetetrazole	Diovascole	Cardiotonicum	6,7,8,9-tetrahydro-5-azepotetrazole	Cenalene-M	Cardifortan	pentetrazolum	Coranormol	Korazol	Ventrazol	Phrenazol	Cardiazole	alpha,beta-cyclopentamethylenetetrazole	Cardiazol	InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2	Pentylenetetrazole	Kardiazol	Cenazol	C6H10N4	Cardosal	Gewazol	Coratoline	Pentetrazol	pentetrazol	C1CCc2nnnn2CC1	7,8,9,10-tetrazabicyclo[5.3.0]-8,10-decadiene	6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine	Metrazol	Corvasol	CWRVKFFCRWGWCS-UHFFFAOYSA-N	Deumacard	pentylenetetrazol	pentamethylene-1,5-tetrazole				wikipedia	Pentylenetetrazol;	;lincs	LSM-3287;	;kegg	D07409	C13692;	;formula	C6H10N4;	;cas	54-95-5;	;patent	US1599493	US1564631;	;pmid	22049436	23893477	24397543	23852314	19797046	21689733;	;reaxys	135492
chebi:102805				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		UYFCGOQSYKFWAJ-PEHPGLIYSA-N	COC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5CC5	C25H30N2O7S	InChI=1S/C25H30N2O7S/c1-32-17-5-7-19(8-6-17)35(30,31)27-16-4-9-22-20(10-16)21-11-18(33-23(14-28)25(21)34-22)12-24(29)26-13-15-2-3-15/h4-10,15,18,21,23,25,27-28H,2-3,11-14H2,1H3,(H,26,29)/t18-,21+,23+,25-/m1/s1	502.582		chebi:35358		lincs	LSM-14151;	;formula	C25H30N2O7S
chebi:37593				ep-atta(4-)		727.67526	C39H29N5O10	[O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)C12OOC(c3ccccc13)c1ccccc21	InChI=1S/C39H33N5O10/c45-34(46)19-43(20-35(47)48)17-24-7-5-13-30(40-24)32-15-23(39-28-11-3-1-9-26(28)38(53-54-39)27-10-2-4-12-29(27)39)16-33(42-32)31-14-6-8-25(41-31)18-44(21-36(49)50)22-37(51)52/h1-16,38H,17-22H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/p-4	2,2',2'',2'''-{[4'-(9,10-epidioxyanthracen-9(10H)-yl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetate	YSUMREQLPRTMLX-UHFFFAOYSA-J		chebi:35754		gmelin	2398379;	;formula	C39H29N5O10
chebi:64087				vanoxerine(2+)		1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazinediium	C28H34F2N2O	GBR 12909(2+)	vanoxerine cation	NAUWTFJOPJWYOT-UHFFFAOYSA-P	GBR 12909 cation	Fc1ccc(cc1)C(OCC[NH+]1CC[NH+](CCCc2ccccc2)CC1)c1ccc(F)cc1	InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2/p+2	452.57920	vanoxerinium				formula	C28H34F2N2O
chebi:85037				1-palmitoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine		C42H82NO8P	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\\C=C/CCCCCC	GPCho(16:0/18:1)	1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine	AEPVLLKGEBHLEJ-KWNHIAGJSA-N	(2R)-3-(hexadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h16,18,40H,6-15,17,19-39H2,1-5H3/b18-16-/t40-/m1/s1	1-Palmitoyl-2-vaccenoyl-sn-glycero-3-phosphocholine	PC(16:0/18:1(11Z))	760.07610		chebi:64517		hmdb	HMDB07971;	;formula	C42H82NO8P;	;lipid_maps_instance	LMGP01010576
chebi:59982				1-methyl-2-acetylpyrrole		2-Acetyl-N-methylpyrrole	1-(1-Methylpyrrol-2-yl)ethanone	N-Methyl-2-acetylpyrrole	Methyl 1-methylpyrrol-2-yl ketone	InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3	NZFLWVDXYUGFAV-UHFFFAOYSA-N	C7H9NO	123.15250	1-(1-Methyl-1H-pyrrol-2-yl)ethanone	2-Acetyl-1-methylpyrrole	CC(=O)c1cccn1C		chebi:51867	chebi:76224		cas	932-16-1;	;beilstein	111887;	;gmelin	49938;	;formula	C7H9NO;	;pmid	2917974
chebi:98746				LSM-10125		VHDWJFVGOVHSLC-VDWGHMIBSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(26-14-8-9-15-27(26)35(32)4)25-13-7-6-12-24(25)21-42-29(22)19-34(3)43(39,40)30-17-11-10-16-28(30)41-5/h6-17,22-23,29,37H,18-21H2,1-5H3/t22-,23-,29-/m1/s1	C33H39N3O6S	605.747		chebi:46867		lincs	LSM-10125;	;formula	C33H39N3O6S
chebi:2256				7-Chloroemodin		Cc1cc(O)c2C(=O)c3c(O)c(Cl)c(O)cc3C(=O)c2c1	304.682	7-Chloroemodin	C15H9ClO5	AVSZOSVPTLSHOV-UHFFFAOYSA-N	InChI=1S/C15H9ClO5/c1-5-2-6-10(8(17)3-5)14(20)11-7(13(6)19)4-9(18)12(16)15(11)21/h2-4,17-18,21H,1H3		chebi:37488		cas	18521-72-7;	;kegg	C10311;	;knapsack	C00002803;	;formula	C15H9ClO5
chebi:102442				N-[(2S,4aS,12aS)-5-methyl-2-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		HKYXYLDUIXPRSO-ODGPQVTHSA-N	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5CCOCC5)C(=O)N3C	C27H38N4O6	514.615	InChI=1S/C27H38N4O6/c1-29-9-11-31(12-10-29)25(32)16-20-4-5-22-24(37-20)17-36-23-6-3-19(15-21(23)27(34)30(22)2)28-26(33)18-7-13-35-14-8-18/h3,6,15,18,20,22,24H,4-5,7-14,16-17H2,1-2H3,(H,28,33)/t20-,22-,24+/m0/s1				lincs	LSM-13793;	;formula	C27H38N4O6
chebi:117564				2-[(1S,3S,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C22H23FN2O6	COC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4F	InChI=1S/C22H23FN2O6/c1-29-20(27)10-13-9-15-14-8-12(6-7-18(14)31-21(15)19(11-26)30-13)24-22(28)25-17-5-3-2-4-16(17)23/h2-8,13,15,19,21,26H,9-11H2,1H3,(H2,24,25,28)/t13-,15-,19-,21+/m0/s1	430.427	YVFPRJXGACQPOR-QDTKGZOSSA-N				lincs	LSM-29013;	;formula	C22H23FN2O6
chebi:85966				ivabradine		InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/t21-/m1/s1	S-16257-2	468.58510	S 16257	S-16257	S 16257-2	ACRHBAYQBXXRTO-OAQYLSRUSA-N	3-{3-[{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amino]propyl}-7,8-dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one	ivabradine	COc1cc2C[C@H](CN(C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)c2cc1OC	C27H36N2O5		chebi:35618		wikipedia	Ivabradine;	;kegg	D07165;	;formula	C27H36N2O5;	;cas	155974-00-8;	;pmid	25179314	25346368	25968495	25240447	25982136	25350985	25911606	25926678	25801408	25706659	25158669	25953938	25656911	25733317	25700807	25986146	25839989	25687888	25636072	25809454;	;reaxys	8366413
chebi:118658				2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	InChI=1S/C22H33N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-6,16,18-20,26H,7-15H2,1H3,(H,23,27)(H,24,28)/t16-,18+,19-,20+/m0/s1	C22H33N3O5	VZQKOZAJNGTVKC-OJAHFUOMSA-N	419.515		chebi:22475		lincs	LSM-30107;	;formula	C22H33N3O5
chebi:126656				(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C29H34FN3O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)CC4=CC=C(C=C4)F)[C@H](C)CO	MLZMDCRGDXOEAW-VKIDHGPPSA-N	InChI=1S/C29H34FN3O4/c1-19-15-33(20(2)18-34)29(35)26-13-23(22-6-5-7-25(12-22)36-4)14-31-28(26)37-27(19)17-32(3)16-21-8-10-24(30)11-9-21/h5-14,19-20,27,34H,15-18H2,1-4H3/t19-,20+,27-/m0/s1	507.597				lincs	LSM-38219;	;formula	C29H34FN3O4
chebi:128642				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C26H33F3N4O6S/c1-16-13-33(17(2)15-34)24(35)12-18-11-21(9-10-22(18)39-23(16)14-32(3)40(4,37)38)31-25(36)30-20-7-5-19(6-8-20)26(27,28)29/h5-11,16-17,23,34H,12-15H2,1-4H3,(H2,30,31,36)/t16-,17+,23+/m1/s1	C26H33F3N4O6S	586.626	HZSXZCOBWRAVOF-DGGJZMOXSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO				lincs	LSM-40196;	;formula	C26H33F3N4O6S
chebi:82010				Flucarbazone-sodium		C12H10F3N4NaO6S	InChI=1S/C12H11F3N4O6S.Na/c1-18-10(24-2)16-19(11(18)21)9(20)17-26(22,23)8-6-4-3-5-7(8)25-12(13,14)15;/h3-6H,1-2H3,(H,17,20);/q;+1/p-1	UOUXAYAIONPXDH-UHFFFAOYSA-M	[Na+].COc1nn(C(=O)[N-]S(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C	418.28100				cas	181274-17-9;	;kegg	C18851;	;formula	C12H10F3N4NaO6S
chebi:88454				DG(16:0/18:1(11Z)/0:0)		Diacylglycerol	DG(16:0/18:1)	Diglyceride	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])O	DAG(16:0/18:1n7)	Diacylglycerol(34:1)	(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (11Z)-octadec-11-enoate	1-Palmitoyl-2-vaccenoyl-sn-glycerol	DG(16:0/18:1w7)	IIEPDWHEGOSXLD-NMYQGLQJSA-N	DG(34:1)	594.950	Diacylglycerol(16:0/18:1n7)	DAG(16:0/18:1w7)	DAG(16:0/18:1)	Diacylglycerol(16:0/18:1)	Diacylglycerol(16:0/18:1w7)	C37H70O5	DAG(34:1)	InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,35,38H,3-12,14,16-34H2,1-2H3/b15-13-/t35-/m0/s1	DG(16:0/18:1n7)		chebi:18035		hmdb	HMDB07101;	;pmid	20671299;	;formula	C37H70O5;	;metacyc	DIACYLGLYCEROL
chebi:78367				1-hexadecyl-2-propionyl-sn-glycero-3-phosphocholine		1-O-hexadecyl-2-propionyl-sn-glycero-3-phosphocholine	537.70980	1-O-hexadecyl-2-propanoyl-sn-glycero-3-phosphocholine	(2R)-3-(hexadecyloxy)-2-(propionyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	IMFQQPWSHMFNRT-AREMUKBSSA-N	CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC	PC(O-16:0/3:0)	C27H56NO7P	InChI=1S/C27H56NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-26(35-27(29)7-2)25-34-36(30,31)33-23-21-28(3,4)5/h26H,6-25H2,1-5H3/t26-/m1/s1		chebi:36702		lipid_maps_instance	LMGP01020068;	;reaxys	26121463;	;formula	C27H56NO7P;	;pmid	7673213
chebi:63178				(13R)-edaxadiene		290.48340	(3R)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-1-en-3-ol	(13R)-edaxadiene	C20H34O	[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC[C@@](C)(O)C=C	(13R)-isotuberculosinol	InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19-,20+/m0/s1	TXBORCBWDUAHAC-MFHCWRBVSA-N	(13R)-nosyberkol		chebi:59685		pmid	21290071	21228491;	;formula	C20H34O;	;reaxys	20452640
chebi:98981				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		501.575	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CN=CC=C3)O)O[C@@H]1CC(=O)NC4=CC=C(C=C4)C5=CC=CC=C5	InChI=1S/C29H31N3O5/c33-24-17-32(29(35)22-7-4-14-30-16-22)26-13-12-25(37-27(26)19-36-18-24)15-28(34)31-23-10-8-21(9-11-23)20-5-2-1-3-6-20/h1-11,14,16,24-27,33H,12-13,15,17-19H2,(H,31,34)/t24-,25+,26-,27+/m1/s1	C29H31N3O5	WTHWQCPYZWPYSX-RAVGUYNFSA-N				lincs	LSM-10360;	;formula	C29H31N3O5
chebi:124260				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-tetrazolyl)acetamide		ZUTXQYKEBFWUPI-FHAGJXEFSA-N	InChI=1S/C27H41N7O4/c1-19-13-34(20(2)17-35)27(37)12-22-11-23(29-26(36)16-33-18-28-30-31-33)9-10-24(22)38-25(19)15-32(3)14-21-7-5-4-6-8-21/h9-11,18-21,25,35H,4-8,12-17H2,1-3H3,(H,29,36)/t19-,20-,25+/m1/s1	527.660	C27H41N7O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO				lincs	LSM-35702;	;formula	C27H41N7O4
chebi:103684				(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C29H31FN4O3/c1-20-16-34(21(2)19-35)29(36)26-13-24(7-6-22-5-4-12-31-14-22)15-32-28(26)37-27(20)18-33(3)17-23-8-10-25(30)11-9-23/h4-5,8-15,20-21,27,35H,16-19H2,1-3H3/t20-,21+,27-/m0/s1	C29H31FN4O3	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)F)[C@H](C)CO	502.581	XTWZIVUPDNYJMX-ISCCLHIJSA-N				lincs	LSM-15028;	;formula	C29H31FN4O3
chebi:85904				glutathione S-sulfinate		glutathione S-sulfinic acid	C10H17N3O8S2	371.38700	S-sulfinylglutathione	InChI=1S/C10H17N3O8S2/c11-5(10(18)19)1-2-7(14)13-6(4-22-23(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/t5-,6-/m0/s1	QUBUTNSZZFICHL-WDSKDSINSA-N	N[C@@H](CCC(=O)N[C@@H](CSS(O)=O)C(=O)NCC(O)=O)C(O)=O	L-gamma-glutamyl-3-(sulfinosulfanyl)-L-alanylglycine		chebi:47923		metacyc	CPD-17866;	;formula	C10H17N3O8S2
chebi:73892				1-deoxysphinga-6Z,9Z,12Z,15Z-tetraenine		InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,13-14,17-18,20H,3,6,9,12,15-16,19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t17-,18+/m0/s1	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CC[C@@H](O)[C@H](C)N	Obscuraminol A	C18H31NO	YNNQTVPKSXTDCK-SABUVIKOSA-N	(2S,3R,6Z,9Z,12Z,15Z)-2-aminooctadeca-6,9,12,15-tetraen-3-ol	277.44480		chebi:22478		formula	C18H31NO;	;lipid_maps_instance	LMSP01080035
chebi:8416				Pristimerin		Pristimerin	464.637	COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(C)=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1	JFACETXYABVHFD-WXPPGMDDSA-N	C30H40O4	InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1		chebi:33308		cas	1258-84-0;	;kegg	C08633;	;knapsack	C00003753;	;formula	C30H40O4
chebi:34481				7-Hydroxy-2-acetamidofluorene		C15H13NO2	239.270	N-(7-Hydroxy-9H-fluoren-2-yl)acetamide	InChI=1S/C15H13NO2/c1-9(17)16-12-2-4-14-10(7-12)6-11-8-13(18)3-5-15(11)14/h2-5,7-8,18H,6H2,1H3,(H,16,17)	7-Hydroxy-2-acetamidofluorene	CC(=O)Nc1ccc-2c(Cc3cc(O)ccc-23)c1	RAYOKTUAMJNEFH-UHFFFAOYSA-N				cas	363-49-5;	;kegg	C14633;	;formula	C15H13NO2
chebi:101495				N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-[[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide		UWMJOJNRDSZDAZ-HZBLSIGESA-N	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6	C34H36F2N4O5	InChI=1S/C34H36F2N4O5/c1-39-29-11-9-25(17-32(41)37-24-13-14-40(19-24)18-21-5-3-2-4-6-21)45-31(29)20-44-30-12-8-23(16-26(30)34(39)43)38-33(42)22-7-10-27(35)28(36)15-22/h2-8,10,12,15-16,24-25,29,31H,9,11,13-14,17-20H2,1H3,(H,37,41)(H,38,42)/t24-,25-,29+,31-/m1/s1	618.672				lincs	LSM-12858;	;formula	C34H36F2N4O5
chebi:133506				beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-R		[C@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O)CO)O[C@@H]2[C@H]([C@H](O*)O[C@H](CO)[C@H]2O)NC(C)=O	382.341	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-R	C14H24NO11R				metacyc	beta-Gal-13-beta-GlcNac-R;	;formula	C14H24NO11R
chebi:17283		chebi:8133	chebi:11287	chebi:674	chebi:11281	chebi:19084		1-phosphatidyl-1D-myo-inositol 3-phosphate		1-O-(3-sn-phosphatidyl)-1D-myo-inositol 3-(dihydrogen phosphate)	Phosphatidylinositol 3-phosphate	1-Phosphatidyl-1D-myo-inositol 3-phosphate	C11H18O16P2R2	1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)	PtdIns-3-P	[H][C@@](COC([*])=O)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OC([*])=O	PtdIns3P	468.19850		chebi:26034		kegg	C04549;	;formula	C11H18O16P2R2
chebi:88433				PC(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)		PC(22:5/16:0)	PC(22:5n3/16:0)	(2-{[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(hexadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(38:5)	C([C@@](COC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	1-Docosapentaenoyl-2-palmitoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(22:5n3/16:0)	Lecithin	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27-28,44H,6-7,9,11-13,15,17-19,22,25-26,29-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,28-27-/t44-/m1/s1	808.121	C46H82NO8P	GPCho(38:5)	PC(38:5)	Phosphatidylcholine(22:5/16:0)	GPCho(22:5n3/16:0)	Phosphatidylcholine(22:5w3/16:0)	GPCho(22:5/16:0)	ZEKZKKJDGPLPNX-WSRVZQLPSA-N	PC(22:5w3/16:0)	GPCho(22:5w3/16:0)	PC aa C38:5		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08692;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO8P;	;pmid	24023812
chebi:112621				4,4,4-trifluoro-N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbutanamide		SUQCROIYCBRRRP-VYDXJSESSA-N	InChI=1S/C20H32F3N5O4/c1-14-10-27(15(2)12-29)19(31)5-4-8-28-16(9-24-25-28)13-32-17(14)11-26(3)18(30)6-7-20(21,22)23/h9,14-15,17,29H,4-8,10-13H2,1-3H3/t14-,15+,17+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CO	463.495	C20H32F3N5O4		chebi:24995		lincs	LSM-24031;	;formula	C20H32F3N5O4
chebi:130538				LSM-42087		InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21-,22-,23-/m1/s1	C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC	C25H35N3O6	KBGVHZBKJITMSF-PQRDQUNWSA-N	473.563		chebi:24995		lincs	LSM-42087;	;formula	C25H35N3O6
chebi:82187				Phenisopham		C19H22N2O4	CCN(C(=O)Oc1cccc(NC(=O)OC(C)C)c1)c1ccccc1	342.38900	PWEOEHNGYFXZLI-UHFFFAOYSA-N	InChI=1S/C19H22N2O4/c1-4-21(16-10-6-5-7-11-16)19(23)25-17-12-8-9-15(13-17)20-18(22)24-14(2)3/h5-14H,4H2,1-3H3,(H,20,22)		chebi:23003		cas	57375-63-0;	;kegg	C19061;	;formula	C19H22N2O4
chebi:109358				N-[(2,6-dichlorophenyl)methoxy]-2-methyl-1,3-dithian-5-imine		InChI=1S/C12H13Cl2NOS2/c1-8-17-6-9(7-18-8)15-16-5-10-11(13)3-2-4-12(10)14/h2-4,8H,5-7H2,1H3/b15-9-	C12H13Cl2NOS2	QSMARTFZAUEIQU-DHDCSXOGSA-N	CC1SC/C(=N\\OCC2=C(C=CC=C2Cl)Cl)/CS1	322.276		chebi:23697		lincs	LSM-20756;	;formula	C12H13Cl2NOS2
chebi:62918				1D-myo-inositol 3,4,6-trisphosphate		C6H15O15P3	420.09560	O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1OP(O)(O)=O	InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3-,4+,5+,6+/m1/s1	1D-myo-inositol 3,4,6-triphosphate	D-myo-inositol 3,4,6-triphosphate	1D-myo-inositol (3,4,6)-trisphosphate	MMWCIQZXVOZEGG-GSRZWBRNSA-N	1D-myo-inositol 3,4,6-tris(dihydrogen phosphate)	D-myo-inositol 3,4,6-trisphosphate	(1S,2S,3R,4S,5R,6S)-3,5,6-trihydroxycyclohexane-1,2,4-triyl tris[dihydrogen (phosphate)]	1L-myo-inositol 1,4,6-trisphosphate	L-myo-inositol 1,4,6-triphosphate	I(3,4,6)P3	D-Ins(3,4,6)P3	L-myo-inositol 1,4,6-trisphosphate		chebi:25450		metacyc	CPD-6681;	;formula	C6H15O15P3;	;reaxys	7629575
chebi:33594				dodecahydro-closo-dodecaborate(2-)		B12H12	dodecahydrido-closo-dodecaborate(2-)	dodecahydro-closo-dodecaborate(2-)	141.82728	CHOGGIOVKODKET-UHFFFAOYSA-N	closo-B12H12(2-)	[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]557([H])[B]23([H])([B-]8915[H])[B-]%10467[H]	InChI=1S/B12H12/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11/h1-12H/q-2				gmelin	3407;	;formula	B12H12
chebi:66778				Propolis neoflavonoid 1		InChI=1S/C15H16O2/c1-2-13(11-6-4-3-5-7-11)14-10-12(16)8-9-15(14)17/h2-9,12-14,16H,1,10H2/t12-,13?,14-/m0/s1	RTLQJCZEXLLNLE-HPNRGHHYSA-N	228.28630	[H][C@]1(C[C@@H](O)C=CC1=O)C(C=C)c1ccccc1	(4R,6S)-4-hydroxy-6-(1-phenylprop-2-enyl)cyclohex-2-en-1-one	C15H16O2				pmid	15974608;	;formula	C15H16O2
chebi:69795				Lavaudioside C		HDNHDPPQIOLQPB-GGSSKTFQSA-N	1026.93710	InChI=1S/C46H58O26/c1-18-29(69-33(55)9-5-20-3-7-24(49)26(51)11-20)12-21-22(14-67-44(34(18)21)72-46-42(63)39(60)37(58)30(13-47)70-46)43(64)66-15-27(52)35(56)36(57)28(53)16-68-45-41(62)40(61)38(59)31(71-45)17-65-32(54)8-4-19-2-6-23(48)25(50)10-19/h2-11,14,18,21,27-31,34-42,44-53,56-63H,12-13,15-17H2,1H3/b8-4+,9-5+/t18-,21-,27-,28-,29+,30-,31-,34-,35-,36-,37-,38-,39+,40+,41-,42-,44+,45-,46+/m1/s1	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]2O[C@H](COC(=O)\\C=C\\c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@@]2([H])C[C@H](OC(=O)\\C=C\\c3ccc(O)c(O)c3)[C@@H](C)[C@@]12[H]	C46H58O26				pmid	21568305;	;formula	C46H58O26
chebi:33844				ribonic acid derivative		ribonic acids	ribonic acid derivatives		chebi:63454		formula	
chebi:94498				(8R,9S,13S,14R,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol		C[C@]12CC[C@H]3[C@H]([C@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC	310.431	InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19-,20+,21+/m1/s1	C21H26O2	IMSSROKUHAOUJS-XKRYSZRTSA-N				lincs	LSM-5275;	;formula	C21H26O2
chebi:73049				O-pimeloylcarnitine		C[N+](C)(C)C(CCC([O-])=O)OC(=O)CCCCCC(O)=O	4-[(6-carboxyhexanoyl)oxy]-4-(trimethylammonio)butanoate	AUWRHMAICBSXMC-UHFFFAOYSA-N	303.35140	C14H25NO6	pimeloylcarnitine	InChI=1S/C14H25NO6/c1-15(2,3)11(9-10-13(18)19)21-14(20)8-6-4-5-7-12(16)17/h11H,4-10H2,1-3H3,(H-,16,17,18,19)	4-[(6-carboxyhexanoyl)oxy]-4-(trimethylazaniumyl)butanoate		chebi:33308	chebi:17387		pmid	23315938;	;formula	C14H25NO6
chebi:79283				1-hexadecyl-sn-glycero-3-phosphoethanolamine		InChI=1S/C21H46NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-19-21(23)20-28-29(24,25)27-18-16-22/h21,23H,2-20,22H2,1H3,(H,24,25)/t21-/m1/s1	1-palmityl-sn-glycero-3-phosphoethanolamine	CCCCCCCCCCCCCCCCOC[C@@H](O)COP(O)(=O)OCCN	2-aminoethyl (2R)-3-(hexadecyloxy)-2-hydroxypropyl hydrogen phosphate	439.56680	1-O-palmityl-2-lyso-sn-glycero-3-phosphoethanolamine	1-O-hexadecyl-2-lyso-sn-glycero-3-phosphoethanolamine	OKXWJISJKQKUTN-OAQYLSRUSA-N	C21H46NO6P	PE(O-16:0/0:0)	LPE(O-16:0/0:0)		chebi:18244		formula	C21H46NO6P;	;lipid_maps_instance	LMGP02060002
chebi:33740				tri-mu-sulfido-mu3-sulfido-triferrate(2-)		tri-mu-sulfido-mu3-sulfido-triferrate(2-)	InChI=1S/3Fe.4S/q;;;;;2*-1	[Fe3S4](2-)	[3Fe-4S](2-)	Fe3S4	295.79500	ZCPXJLJVCGFYTC-UHFFFAOYSA-N	tri-mu-sulfido-mu3-sulfido-triferrate(II)	S1[Fe]2[S-][Fe]3[S-][Fe]1[S]23		chebi:21137		formula	Fe3S4
chebi:86221				1-eicosanoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine		Phosphatidylcholine(20:0/22:6w3)	GPCho(20:0/22:6w3)	PC(20:0/22:6w3)	Phosphatidylcholine(20:0/22:6n3)	C50H88NO8P	PC(20:0/22:6n3)	1-Arachidonyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	862.20940	GPCho(20:0/22:6n3)	(2R)-2-{[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy}-3-(icosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	WAFWSBFKIPCFOF-ZDAJSWCOSA-N	PC(20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	InChI=1S/C50H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,37,39,48H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-36,38,40-47H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-,39-37-/t48-/m1/s1		chebi:66965		hmdb	HMDB08288;	;formula	C50H88NO8P;	;lipid_maps_instance	LMGP01011028
chebi:65807				dorsilurin J		C30H34O6	5,9-dihydroxy-8-[3-hydroxy-4-(3-methylbut-2-enyl)phenyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-f]chromen-10-one	InChI=1S/C30H34O6/c1-16(2)7-9-18-10-11-19(15-22(18)31)27-26(34)25(33)23-28(35-27)20(12-8-17(3)4)24(32)21-13-14-30(5,6)36-29(21)23/h7-8,10-11,15,31-32,34H,9,12-14H2,1-6H3	CC(C)=CCc1ccc(cc1O)-c1oc2c(CC=C(C)C)c(O)c3CCC(C)(C)Oc3c2c(=O)c1O	490.58740	MBIMXMBSWOGVPF-UHFFFAOYSA-N	5,6-(2,2-dimethyldihydropyrano)-7,3'-dihydroxy-8,4'-diprenylflavonol		chebi:52267	chebi:74632		pmid	19061390;	;formula	C30H34O6;	;reaxys	19384764
chebi:100726				1-[(5R,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		BVCIWUWSCCLIPT-KCYKTTMJSA-N	C27H39N5O5	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	InChI=1S/C27H39N5O5/c1-16-12-32(13-20-7-8-20)17(2)15-36-23-11-21(28-27(34)29-25-18(3)30-37-19(25)4)9-10-22(23)26(33)31(5)14-24(16)35-6/h9-11,16-17,20,24H,7-8,12-15H2,1-6H3,(H2,28,29,34)/t16-,17+,24+/m1/s1	513.630		chebi:24995		lincs	LSM-12100;	;formula	C27H39N5O5
chebi:84485				N-nonadecanoylsphingosine-1-phosphocholine		745.10790	SM(d18:1/19:0)	N-(nonadecanoyl)-sphing-4-enine-1-phosphocholine	C42H85N2O6P	(2S,3R,4E)-3-hydroxy-2-(nonadecanoylamino)octadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate	CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCCCCC	HAFQHLHNPJDAGB-MAJDXUCPSA-N	InChI=1S/C42H85N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-42(46)43-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h33,35,40-41,45H,6-32,34,36-39H2,1-5H3,(H-,43,46,47,48)/b35-33+/t40-,41+/m0/s1		chebi:17636		formula	C42H85N2O6P;	;lipid_maps_instance	LMSP03010055
chebi:89390				PG(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))		GPG(18:1/20:4)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid	PG(18:1n7/20:4n6)	Phosphatidylglycerol(18:1/20:4)	GPG(38:5)	PG(18:1w7/20:4w6)	1-Vaccenoyl-2-arachidonoyl-sn-glycero-3-phosphoglycerol	797.052	C44H77O10P	Phosphatidylglycerol(18:1w7/20:4w6)	PG(18:1/20:4)	1-(11Z-Octadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-glycerol)	OGLHIFZQKVSAOQ-FKNVVCOASA-N	Phosphatidylglycerol(38:5)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	Phosphatidylglycerol(18:1n7/20:4n6)	InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22,24,28,30,41-42,45-46H,3-10,12,15,18,20-21,23,25-27,29,31-40H2,1-2H3,(H,49,50)/b13-11-,16-14-,19-17-,24-22-,30-28-/t41-,42+/m0/s1	PG(38:5)	GPG(18:1n7/20:4n6)	GPG(18:1w7/20:4w6)		chebi:17517		hmdb	HMDB10625;	;pmid	20671299;	;formula	C44H77O10P
chebi:73821				Arg-Trp		N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	RW	L-arginyl-L-tryptophan	360.41090	QADCERNTBWTXFV-JSGCOSHPSA-N	L-Arg-L-Trp	arginyltryptophan	Arginyl-Tryptophan	C17H24N6O3	InChI=1S/C17H24N6O3/c18-12(5-3-7-21-17(19)20)15(24)23-14(16(25)26)8-10-9-22-13-6-2-1-4-11(10)13/h1-2,4,6,9,12,14,22H,3,5,7-8,18H2,(H,23,24)(H,25,26)(H4,19,20,21)/t12-,14-/m0/s1		chebi:46761		hmdb	HMDB28720;	;reaxys	58278;	;formula	C17H24N6O3
chebi:80725				PM-toxin B		InChI=1S/C33H62O8/c1-3-4-8-15-28(36)23-29(37)18-11-6-12-19-32(40)25-33(41)21-14-7-13-20-31(39)24-30(38)17-10-5-9-16-27(35)22-26(2)34/h26-28,31-32,34-36,39-40H,3-25H2,1-2H3/t26-,27+,28+,31+,32+/m0/s1	ISDLLJGHFWSQQK-ZHTCHCOESA-N	586.84060	CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)C[C@H](C)O	C33H62O8		chebi:2571		cas	87879-56-9;	;kegg	C16785;	;knapsack	C00000567;	;formula	C33H62O8
chebi:11152				1,2-didecanoylglycerol		InChI=1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3	1,2-dicaprin	GNSDEDOVXZDMKM-UHFFFAOYSA-N	1,2-didecanoylglycerol	C23H44O5	3-hydroxypropane-1,2-diyl didecanoate	400.59246	CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC		chebi:87658	chebi:49172		cas	17863-69-3;	;beilstein	1805171;	;formula	C23H44O5
chebi:82600				zofenopril calcium		InChI=1S/2C22H23NO4S2.Ca/c2*1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17;/h2*2-11,15,18-19H,12-14H2,1H3,(H,25,26);/q;;+2/p-2/t2*15-,18+,19+;/m11./s1	[Ca++].C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C([O-])=O)Sc1ccccc1.C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C([O-])=O)Sc1ccccc1	Zoprace	C44H44CaN2O8S4	SQ 26991	NSYUKKYYVFVMST-LETVYOFWSA-L	calcium bis[(2S,4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carboxylate]	897.16700				wikipedia	Zofenopril;	;kegg	D03767;	;formula	C44H44CaN2O8S4;	;cas	81938-43-4;	;patent	EP2041083	CA2653333	US2009176860	US2011118328	US2011028736	WO2007138352;	;pmid	2052527	8429112	8003543	2484083	2292772	2533220;	;reaxys	6466976
chebi:59097				tetrachlorophthalic anhydride		4,5,6,7-tetrachloro-2-benzofuran-1,3-dione	C8Cl4O3	Clc1c(Cl)c(Cl)c2C(=O)OC(=O)c2c1Cl	AUHHYELHRWCWEZ-UHFFFAOYSA-N	285.89600	Tetrathal	etrachlorophthalic acid anhydride	1,3-Dioxy-4,5,6,7-tetrachloroisobenzofuran	4,5,6,7-Tetrachloro-1,3-isobenzofurandione	InChI=1S/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11		chebi:26888		cas	117-08-8;	;beilstein	211560;	;pmid	3711550	627936	12209178	8349934	6822691	9648696;	;formula	C8Cl4O3;	;reaxys	211560
chebi:63096				N-\{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl\}-26-(indol-3-yl)-23-oxo-4,7,10,13,16,19-hexaoxa-22-azahexacosan-1-amide		AFQNEJIPKKLOCL-UHFFFAOYSA-N	C38H56N6O13	InChI=1S/C38H56N6O13/c39-37(47)32(9-3-4-14-41-38(48)33-11-12-36(57-33)44(49)50)43-35(46)13-16-51-18-20-53-22-24-55-26-27-56-25-23-54-21-19-52-17-15-40-34(45)10-5-6-29-28-42-31-8-2-1-7-30(29)31/h1-2,7-8,11-12,28,32,42H,3-6,9-10,13-27H2,(H2,39,47)(H,40,45)(H,41,48)(H,43,46)	N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-26-(1H-indol-3-yl)-23-oxo-4,7,10,13,16,19-hexaoxa-22-azahexacosan-1-amide	804.88360	NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12		chebi:29347	chebi:46774		pmid	21944756;	;formula	C38H56N6O13
chebi:36792				(R)-citalopram		CN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1	C20H21FN2O	(1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile	324.39202	InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m1/s1	(R)-(-)-citalopram	WSEQXVZVJXJVFP-HXUWFJFHSA-N	(-)-citalopram		chebi:77397		beilstein	9001443;	;pmid	14501259;	;formula	C20H21FN2O;	;reaxys	9001443
chebi:96070				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)N=N2)[C@@H](C)CO	C24H34F3N5O3	497.555	InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)5-4-10-31-13-21(28-29-31)16-35-22(17)14-30(3)12-19-6-8-20(9-7-19)24(25,26)27/h6-9,13,17-18,22,33H,4-5,10-12,14-16H2,1-3H3/t17-,18+,22-/m1/s1	QAXWADXATYBNKX-KGVIQGDOSA-N		chebi:24995		lincs	LSM-7449;	;formula	C24H34F3N5O3
chebi:25218				methacrylate		CERQOIWHTDAKMF-UHFFFAOYSA-M	CC(=C)C([O-])=O	InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)/p-1	85.08130	methacrylate anion	2-methyl-2-propenoic acid, ion(1-)	methacrylate(1-)	2-methylprop-2-enoate	methacrylate	C4H5O2	2-methyl-2-propenoate		chebi:35757		um-bbd_compid	c0520;	;formula	C4H5O2;	;gmelin	324367;	;cas	18358-13-9;	;beilstein	3587577;	;reaxys	3587577
chebi:37686				alpha-D-allose		WQZGKKKJIJFFOK-UKFBFLRUSA-N	alpha-D-allopyranose	180.15588	C6H12O6	OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m1/s1		chebi:4093		beilstein	1281611;	;formula	C6H12O6
chebi:73658				Thr-Asp-Gly		C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(O)=O	L-Thr-L-Asp-Gly	L-threonyl-L-alpha-aspartylglycine	InChI=1S/C10H17N3O7/c1-4(14)8(11)10(20)13-5(2-6(15)16)9(19)12-3-7(17)18/h4-5,8,14H,2-3,11H2,1H3,(H,12,19)(H,13,20)(H,15,16)(H,17,18)/t4-,5+,8+/m1/s1	TDG	C10H17N3O7	JEDIEMIJYSRUBB-FOHZUACHSA-N	T-D-G	291.25790		chebi:47923		formula	C10H17N3O7
chebi:113457				1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		DVUZCPZOEGBIKA-LLGFUMIMSA-N	InChI=1S/C24H33F3N6O4/c1-16-11-33(17(2)14-34)22(35)5-4-10-32-12-20(29-30-32)15-37-21(16)13-31(3)23(36)28-19-8-6-18(7-9-19)24(25,26)27/h6-9,12,16-17,21,34H,4-5,10-11,13-15H2,1-3H3,(H,28,36)/t16-,17+,21-/m1/s1	526.553	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)N=N2)[C@@H](C)CO	C24H33F3N6O4		chebi:24995		lincs	LSM-24864;	;formula	C24H33F3N6O4
chebi:6746				menadiol		Vitamin K3H2	2-Methylhydronaphthoquinone	Dihydrovitamin K3	Cc1cc(O)c2ccccc2c1O	2-methylnaphthalene-1,4-diol	Reduced menadione	174.19590	2-Methylnaphthalene-1,4-diol	2-Methyl-1,4-naphthohydroquinone	ZJTLZYDQJHKRMQ-UHFFFAOYSA-N	Methylnaphthohydroquinone	Reduced vitamin K3	InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3	C11H10O2	2-Methyl-1,4-naphthoquinol	menadiol				cas	481-85-6;	;beilstein	1638194;	;kegg	D08175	C07126;	;formula	C11H10O2
chebi:31403				cinnarizine		1-Benzhydryl-4-cinnamylpiperazin	1-(diphenylmethyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine	cinnarizinum	1-Cinnamyl-4-(diphenylmethyl)piperazine	cinnarizine	cinarizina	368.51400	C26H28N2	C1CN(CCN1C\\C=C\\c1ccccc1)C(c1ccccc1)c1ccccc1	InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+	DERZBLKQOCDDDZ-JLHYYAGUSA-N	1-(Diphenylmethyl)-4-(3-phenyl-2-propenyl)piperazine				wikipedia	Cinnarizine;	;cas	298-57-7;	;kegg	D01295;	;formula	C26H28N2;	;patent	US2882271;	;beilstein	626121;	;drugbank	DB00568
chebi:28712		chebi:10347	chebi:22826		beta-alanyl-L-arginine		betaAla-Arg	beta-Alanyl-L-arginine	(2S)-5-{[amino(imino)methyl]amino}-2-[(3-aminopropanoyl)amino]pentanoic acid	beta-alanyl-L-arginine	C9H19N5O3	InChI=1S/C9H19N5O3/c10-4-3-7(15)14-6(8(16)17)2-1-5-13-9(11)12/h6H,1-5,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/t6-/m0/s1	NCCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O	245.27906	DLRGFJGVZXSSTP-LURJTMIESA-N		chebi:46761		kegg	C05340;	;formula	C9H19N5O3
chebi:128010				1-[[(3S,9R,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		YVJGPPMIPDJUMP-IZPIQJOWSA-N	645.790	C36H47N5O6	InChI=1S/C36H47N5O6/c1-25-22-41(26(2)24-42)34(43)31-21-30(38-35(44)37-28-14-7-5-8-15-28)18-19-32(31)47-27(3)13-11-12-20-46-33(25)23-40(4)36(45)39-29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,42H,11-13,20,22-24H2,1-4H3,(H,39,45)(H2,37,38,44)/t25-,26+,27-,33-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4		chebi:24995		lincs	LSM-39566;	;formula	C36H47N5O6
chebi:79430				alpha-(p-Methoxyphenyl)-3-pyridineacrylonitrile		InChI=1S/C15H12N2O/c1-18-15-6-4-13(5-7-15)14(10-16)9-12-3-2-8-17-11-12/h2-9,11H,1H3/b14-9+	236.26860	COc1ccc(cc1)C(=C\\c1cccnc1)\\C#N	C15H12N2O	RQWSCDRFGHLEGJ-NTEUORMPSA-N		chebi:18379		kegg	C14904;	;formula	C15H12N2O
chebi:61923				N-carboxy-L-methionine(2-)		CSCC[C@H](NC([O-])=O)C([O-])=O	(2S)-2-(carboxylatoamino)-4-(methylsulfanyl)butanoate	N-carboxymethionine(2-)	InChI=1S/C6H11NO4S/c1-12-3-2-4(5(8)9)7-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/t4-/m0/s1	191.20500	C6H9NO4S	LWQBAQJPCYBWJQ-BYPYZUCNSA-L		chebi:59874	chebi:28965		formula	C6H9NO4S
chebi:97247				2-[(2R,3R,6S)-3-[(2-fluorobenzoyl)amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid		309.290	InChI=1S/C15H16FNO5/c16-11-4-2-1-3-10(11)15(21)17-12-6-5-9(7-14(19)20)22-13(12)8-18/h1-6,9,12-13,18H,7-8H2,(H,17,21)(H,19,20)/t9-,12-,13+/m1/s1	QPJNNDOFKLWHFX-WQAKAFBOSA-N	C1=CC=C(C(=C1)C(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)O)F	C15H16FNO5				lincs	LSM-8626;	;formula	C15H16FNO5
chebi:111761				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		YVBCCXLDGZBBDC-RZIGYZOXSA-N	551.699	InChI=1S/C30H37N3O5S/c1-21-17-33(22(2)20-34)30(35)26-11-8-12-27(31-39(4,36)37)29(26)38-28(21)19-32(3)18-23-13-15-25(16-14-23)24-9-6-5-7-10-24/h5-16,21-22,28,31,34H,17-20H2,1-4H3/t21-,22+,28-/m1/s1	C30H37N3O5S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO				lincs	LSM-23175;	;formula	C30H37N3O5S
chebi:90854				cobimetinib(1+)		532.319	InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/p+1/t17-/m0/s1	BSMCAPRUBJMWDF-KRWDZBQOSA-O	C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3[NH2+]CCCC3)=O)NC4=CC=C(C=C4F)I)F)F	C21H22F3IN3O2	(2S)-2-{1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl}piperidin-1-ium	cobimetinib cation				formula	C21H22F3IN3O2
chebi:83631				octyl gallate		C15H22O5	CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1	NRPKURNSADTHLJ-UHFFFAOYSA-N	octyl 3,4,5-trihydroxybenzoate	InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3	n-Octyl gallate	282.33220	Gallic acid octyl ester		chebi:37576		wikipedia	Octyl_gallate;	;hmdb	HMDB33375;	;formula	C15H22O5;	;cas	1034-01-1;	;pmid	23977176	23675839;	;reaxys	2132305
chebi:64707				decarboxysuprofen		CCc1ccc(cc1)C(=O)c1cccs1	4-Ethylphenyl 2-thienyl ketone	(4-ethylphenyl)(2-thienyl)methanone	216.29900	C13H12OS	p-ethylphenyl 2-thienyl ketone	InChI=1S/C13H12OS/c1-2-10-5-7-11(8-6-10)13(14)12-4-3-9-15-12/h3-9H,2H2,1H3	2-(p-ethylbenzoyl)thiophene	GODQIIKZEJTEPS-UHFFFAOYSA-N		chebi:76224		cas	52779-81-4;	;pmid	11712905	11195850;	;formula	C13H12OS;	;reaxys	1638931
chebi:80799				Bufotalin		C26H36O6	444.56040	VOZHMAYHYHEWBW-NVOOAVKYSA-N	InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+/m1/s1	CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1		chebi:26766		cas	471-95-4;	;kegg	C16923;	;formula	C26H36O6
chebi:114989				3-(2-bromophenyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole		COC1=CC=C(C=C1)CC2=NN3C(=NN=C3S2)C4=CC=CC=C4Br	401.282	HIEBWMWHUYJLPK-UHFFFAOYSA-N	C17H13BrN4OS	InChI=1S/C17H13BrN4OS/c1-23-12-8-6-11(7-9-12)10-15-21-22-16(19-20-17(22)24-15)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3				lincs	LSM-26451;	;formula	C17H13BrN4OS
chebi:105175				4-(4-bromophenyl)-N-(2-furanylmethylideneamino)-2-thiazolamine		KECGDNDIPWAYCW-UHFFFAOYSA-N	C14H10BrN3OS	InChI=1S/C14H10BrN3OS/c15-11-5-3-10(4-6-11)13-9-20-14(17-13)18-16-8-12-2-1-7-19-12/h1-9H,(H,17,18)	348.219	C1=COC(=C1)C=NNC2=NC(=CS2)C3=CC=C(C=C3)Br				lincs	LSM-16538;	;formula	C14H10BrN3OS
chebi:91633				6-tert-butyl-N'-(2-pyrrolylidenemethyl)-2,3-dihydro-1,4-benzodioxin-3-carbohydrazide		CC(C)(C)C1=CC2=C(C=C1)OCC(O2)C(=O)NNC=C3C=CC=N3	327.378	YYYWWTOMMQWIMR-UHFFFAOYSA-N	C18H21N3O3	InChI=1S/C18H21N3O3/c1-18(2,3)12-6-7-14-15(9-12)24-16(11-23-14)17(22)21-20-10-13-5-4-8-19-13/h4-10,16,20H,11H2,1-3H3,(H,21,22)				lincs	LSM-1460;	;formula	C18H21N3O3
chebi:88240				oleoyl-containing glycerolipid		C18H33OR	C(CCCCCCC/C=C\\CCCCCCCC)(=O)*	265.455	a (9Z)-octadecenoyl-containing glycerolipid		chebi:33308		formula	C18H33OR
chebi:95889				N-[[(2S,3R)-8-[4-[dimethylamino(oxo)methyl]phenyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-pyridinecarboxamide		545.631	XRFBPINVKMLPSW-BVFVYWQFSA-N	C30H35N5O5	InChI=1S/C30H35N5O5/c1-19-16-35(20(2)18-36)30(39)25-14-24(21-6-8-22(9-7-21)28(37)33(3)4)15-32-27(25)40-26(19)17-34(5)29(38)23-10-12-31-13-11-23/h6-15,19-20,26,36H,16-18H2,1-5H3/t19-,20+,26-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@@H]1CN(C)C(=O)C4=CC=NC=C4)[C@@H](C)CO				lincs	LSM-7268;	;formula	C30H35N5O5
chebi:5403				glucoconringiin(1-)		DYAQCRHEYVANDL-HOQQJHGQSA-M	390.40924	CC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O	C11H20NO10S2	1-S-[3-hydroxy-3-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose	2-hydroxy-2-methylpropylglucosinolate	Glucoconringiin	InChI=1S/C11H21NO10S2/c1-11(2,17)3-6(12-22-24(18,19)20)23-10-9(16)8(15)7(14)5(4-13)21-10/h5,7-10,13-17H,3-4H2,1-2H3,(H,18,19,20)/p-1/t5-,7-,8+,9-,10+/m1/s1		chebi:62652		cas	28463-28-7;	;kegg	C08408;	;formula	C11H20NO10S2
chebi:100996				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		IELDZLYSVNRCSJ-XFSCSUFISA-N	C22H24F2N2O6S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=C(C=CC(=C4)F)F	482.499	InChI=1S/C22H24F2N2O6S/c1-33(29,30)26-14-3-5-19-16(7-14)17-8-15(31-20(11-27)22(17)32-19)9-21(28)25-10-12-6-13(23)2-4-18(12)24/h2-7,15,17,20,22,26-27H,8-11H2,1H3,(H,25,28)/t15-,17+,20-,22-/m0/s1		chebi:35358		lincs	LSM-12369;	;formula	C22H24F2N2O6S
chebi:34989				TRAM-3		InChI=1S/C19H15ClO/c20-18-14-8-7-13-17(18)19(21,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,21H	TRAM-3	294.775	C19H15ClO	OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl	(2-Chlorophenyl)diphenylmethanol	KTVAHLGKTSPDOG-UHFFFAOYSA-N				kegg	C13785;	;formula	C19H15ClO
chebi:59444				2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl-(1->3)-4-O-acetyl-2-O-methyl-alpha-L-fucopyranose		2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl-(1->3)-4-O-acetyl-6-deoxy-2-O-methyl-alpha-L-galactopyranose	2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl-(1->3)-4-O-acetyl-2-O-methyl-alpha-L-fucopyranose	364.38810	CMGBHLOWPDPUEJ-VTZKQNJQSA-N	C16H28O9	4-O-acetyl-3-O-(2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl)-2-O-methyl-alpha-L-fucopyranose	4-O-acetyl-6-deoxy-3-O-(2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl)-2-O-methyl-alpha-L-galactopyranose	InChI=1S/C16H28O9/c1-7-12(20-4)10(18)6-11(22-7)25-14-13(24-9(3)17)8(2)23-16(19)15(14)21-5/h7-8,10-16,18-19H,6H2,1-5H3/t7-,8+,10-,11-,12-,13-,14-,15+,16-/m1/s1	CO[C@H]1[C@H](O)C[C@H](O[C@@H]1C)O[C@H]1[C@H](OC)[C@H](O)O[C@@H](C)[C@H]1OC(C)=O				pmid	1691978;	;formula	C16H28O9
chebi:68794				neoechinulin A		AGVYWRUDLRMFCM-HKIQANBOSA-N	InChI=1S/C19H29N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5,10-14,16,21H,1,6-9H2,2-4H3,(H,20,24)(H,22,23)/b15-10-/t11-,12?,13?,14?,16?/m0/s1	C19H29N3O2	[H]C1C([H])C([H])C2C(C1[H])N([H])C(C2\\C([H])=C1/N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])[H])C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H]	331.45250				chemspider	8171886;	;pmid	17125234;	;formula	C19H29N3O2
chebi:44460		chebi:33063	chebi:44459		naphthalene-2,6-dicarboxylic acid		2,6-naphthalic acid	RXOHFPCZGPKIRD-UHFFFAOYSA-N	naphthalene-2,6-dicarboxylic acid	2,6-DICARBOXYNAPHTHALENE	C12H8O4	InChI=1S/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16)	216.18952	OC(=O)c1ccc2cc(ccc2c1)C(O)=O	2,6-naphthalenedicarboxylic acid		chebi:35692		beilstein	2051257;	;pdbechem	NDD;	;formula	C12H8O4	216.18952;	;gmelin	1443903;	;cas	1141-38-4;	;drugbank	DB08262
chebi:125095				N,N-dimethyl-4-[4-[(1R,5S)-3-[oxo(2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzamide		InChI=1S/C26H26N4O2/c1-29(2)25(31)20-12-8-18(9-13-20)17-6-10-19(11-7-17)24-22-15-30(16-23(24)28-22)26(32)21-5-3-4-14-27-21/h3-14,22-24,28H,15-16H2,1-2H3/t22-,23+,24?	426.511	C26H26N4O2	PUHFMCMGPZJRBM-VSGJHWFKSA-N	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)C5=CC=CC=N5				lincs	LSM-36557;	;formula	C26H26N4O2
chebi:117273				2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		InChI=1S/C23H27ClN2O4/c1-26(2)16-7-8-20-18(9-16)19-10-17(29-21(13-27)23(19)30-20)11-22(28)25-12-14-3-5-15(24)6-4-14/h3-9,17,19,21,23,27H,10-13H2,1-2H3,(H,25,28)/t17-,19-,21+,23+/m0/s1	MOQWXNTXFGVTQQ-VARILPKDSA-N	430.925	C23H27ClN2O4	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl				lincs	LSM-28722;	;formula	C23H27ClN2O4
chebi:963				2-(2-chlorophenyl)-5-(5-methyl-2-thienyl)-1,3,4-oxadiazole		276.74214	C13H9ClN2OS	2-(2-chlorophenyl)-5-(5-methyl-2-thienyl)-1,3,4-oxadiazole	Cc1ccc(s1)-c1nnc(o1)-c1ccccc1Cl	YYYQPKTVZBOSKG-UHFFFAOYSA-N	InChI=1S/C13H9ClN2OS/c1-8-6-7-11(18-8)13-16-15-12(17-13)9-4-2-3-5-10(9)14/h2-7H,1H3	2-(2-chlorophenyl)-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole	2-(2-Chloro-phenyl)-5-(5-methylthiophen-2-yl)-[1,3,4]oxadiazole				kegg	C11570;	;reaxys	14681003;	;formula	C13H9ClN2OS
chebi:80585				2-Phenyl-1,3-propanediol monocarbamate		InChI=1S/C10H13NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,13)	C10H13NO3	195.21510	NC(=O)OCC(CO)c1ccccc1	JQVQIZWJBLGVRW-UHFFFAOYSA-N				cas	25451-53-0;	;kegg	C16586;	;formula	C10H13NO3
chebi:122790				3-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C31H41N3O7/c1-20-17-34(30(36)22-11-13-40-14-12-22)21(2)19-41-27-10-9-24(16-26(27)31(37)33(3)18-28(20)39-5)32-29(35)23-7-6-8-25(15-23)38-4/h6-10,15-16,20-22,28H,11-14,17-19H2,1-5H3,(H,32,35)/t20-,21-,28-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCOCC4	567.674	C31H41N3O7	JXILDVLFAGVHGQ-UMQWNRPGSA-N		chebi:24995		lincs	LSM-34233;	;formula	C31H41N3O7
chebi:129193				N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-(4-morpholinyl)-N-propan-2-ylacetamide		CC(C)N(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=CC=C2)C(=O)CN3CCOCC3	InChI=1S/C20H31N3O3/c1-15(2)23(19(25)13-22-8-10-26-11-9-22)12-17-20(18(14-24)21-17)16-6-4-3-5-7-16/h3-7,15,17-18,20-21,24H,8-14H2,1-2H3/t17-,18-,20-/m1/s1	TXADMCPTZYKUFW-QWFCFKBJSA-N	361.479	C20H31N3O3				lincs	LSM-40744;	;formula	C20H31N3O3
chebi:105448				4-methoxy-N-[2-(4-morpholinyl)phenyl]-3-nitrobenzamide		C18H19N3O5	357.361	InChI=1S/C18H19N3O5/c1-25-17-7-6-13(12-16(17)21(23)24)18(22)19-14-4-2-3-5-15(14)20-8-10-26-11-9-20/h2-7,12H,8-11H2,1H3,(H,19,22)	SFJJYELEPFGWSA-UHFFFAOYSA-N	COC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2N3CCOCC3)[N+](=O)[O-]		chebi:22702		lincs	LSM-16811;	;formula	C18H19N3O5
chebi:129635				(6S,7R,8R)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		YPNLXOUGQFNUKR-VNHYZAJKSA-N	339.228	InChI=1S/C15H19BrN2O2/c1-2-17-7-12-15(10-3-5-11(16)6-4-10)13(9-19)18(12)14(20)8-17/h3-6,12-13,15,19H,2,7-9H2,1H3/t12-,13+,15-/m1/s1	C15H19BrN2O2	CCN1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br				lincs	LSM-41186;	;formula	C15H19BrN2O2
chebi:27390		chebi:25687	chebi:10612	chebi:13781		omega-aminoaldehyde		omega-aminoaldehyde	omega-aminoaldehydes	(CH2)n.C2H5NO		chebi:22492		kegg	C02903;	;formula	(CH2)n.C2H5NO
chebi:84195				isomyristoyl-CoA(4-)		12-methyltridecanoyl-coenzyme A(4-)	12-methyltridecanoyl-CoA	CC(C)CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	AIBXWGHBFFDDCX-QSGBVPJFSA-J	C35H58N7O17P3S	12-methyltridecanoyl-CoA(4-)	isotetradecanoyl-coenzyme A(4-)	isomyristoyl-coenzyme A(4-)	973.86000	isotetradecanoyl-CoA(4-)	InChI=1S/C35H62N7O17P3S/c1-23(2)13-11-9-7-5-6-8-10-12-14-26(44)63-18-17-37-25(43)15-16-38-33(47)30(46)35(3,4)20-56-62(53,54)59-61(51,52)55-19-24-29(58-60(48,49)50)28(45)34(57-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,45-46H,5-20H2,1-4H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/t24-,28-,29-,30+,34-/m1/s1		chebi:25271	chebi:83139		pmid	15984864;	;formula	C35H58N7O17P3S
chebi:86073				O-propenoylcarnitine		propenoylcarnitine	215.2473	C[N+](C)(C)CC(CC([O-])=O)OC([*])=O	propenoylcarnitines	C10H17NO4	O-propenoylcarnitines		chebi:17387		formula	C10H17NO4
chebi:79636				3-Methyl-19-nor-17alpha-pregna-1,3,5(10)-trien-17-ol		InChI=1S/C21H30O/c1-4-21(22)12-10-19-18-8-6-15-13-14(2)5-7-16(15)17(18)9-11-20(19,21)3/h5,7,13,17-19,22H,4,6,8-12H2,1-3H3/t17-,18-,19+,20+,21+/m1/s1	CC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C)ccc4[C@H]3CC[C@]12C	C21H30O	VOJSXGZKQUZFCX-MJCUULBUSA-N	298.46230				kegg	C15117;	;formula	C21H30O
chebi:35595				isoxazole		c1cnoc1	1,2-oxazole	isoxazole	1-oxa-2-azacyclopentadiene	C3H3NO	isooxazole	CTAPFRYPJLPFDF-UHFFFAOYSA-N	69.06200	InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H				wikipedia	Isoxazole;	;beilstein	103773;	;formula	C3H3NO;	;gmelin	1041679;	;cas	288-14-2;	;reaxys	103773
chebi:126583				LSM-38147		InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20-,21+,22-/m1/s1	C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC	KKWAEGUSNQIREC-RCUFNAHASA-N	C25H35N3O6	473.563		chebi:24995		lincs	LSM-38147;	;formula	C25H35N3O6
chebi:107651				1-[1-(1-benzothiophen-2-yl)cyclohexyl]pyrrolidine		NDVZYCXZMVQYBS-UHFFFAOYSA-N	C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCC4	285.449	C18H23NS	InChI=1S/C18H23NS/c1-4-10-18(11-5-1,19-12-6-7-13-19)17-14-15-8-2-3-9-16(15)20-17/h2-3,8-9,14H,1,4-7,10-13H2				lincs	LSM-19026;	;formula	C18H23NS
chebi:42856				3-(2-deoxy-5-O-phosphono-beta-D-ribosyl)-3,5-dihydro-9H-imidazo[1,2-a]purin-9-one		C12H14N5O7P	InChI=1S/C12H14N5O7P/c18-6-3-8(24-7(6)4-23-25(20,21)22)17-5-14-9-10(17)15-12-13-1-2-16(12)11(9)19/h1-2,5-8,18H,3-4H2,(H,13,15)(H2,20,21,22)/t6-,7+,8+/m0/s1	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])nc2c1nc1n([H])c([H])c([H])n1c2=O	NCYIUPASQWXGPJ-XLPZGREQSA-N	3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,5-dihydro-9H-imidazo[1,2-a]purin-9-one	371.24282				pdbechem	GNE;	;formula	C12H14N5O7P
chebi:106360				N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		564.717	MIBYCFWLJSOUAV-IPVFLDMMSA-N	InChI=1S/C27H36N2O7S2/c1-6-7-8-10-22-13-14-27-25(15-22)36-26(20(2)17-29(21(3)19-30)38(27,33)34)18-28(4)37(31,32)24-12-9-11-23(16-24)35-5/h9,11-16,20-21,26,30H,6-7,17-19H2,1-5H3/t20-,21-,26-/m1/s1	C27H36N2O7S2	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)C)[C@H](C)CO		chebi:35358		lincs	LSM-17720;	;formula	C27H36N2O7S2
chebi:9606				tirofiban hydrochloride		495.07300	O.Cl.CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O	C22H39ClN2O6S	HWAAPJPFZPHHBC-FGJQBABTSA-N	N-(butylsulfonyl)-O-(4-piperidin-4-ylbutyl)-L-tyrosine hydrochloride monohydrate	(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid hydrochloride monohydrate	Aggrastat	Tirofiban HCl	Tirofiban hydrochloride monohydrate	InChI=1S/C22H36N2O5S.ClH.H2O/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18;;/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26);1H;1H2/t21-;;/m0../s1				cas	150915-40-5;	;drugbank	DB00775;	;kegg	D01029;	;beilstein	6169319;	;formula	C22H39ClN2O6S
chebi:79094				icas#16		IKCBQQSZKXPNLW-BPCUIQQOSA-N	461.54790	C[C@H](CCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12	(9R)-9-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}decanoic acid	9R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-decanoic acid	InChI=1S/C25H35NO7/c1-16(10-6-4-3-5-7-13-23(28)29)31-25-21(27)14-22(17(2)32-25)33-24(30)19-15-26-20-12-9-8-11-18(19)20/h8-9,11-12,15-17,21-22,25-27H,3-7,10,13-14H2,1-2H3,(H,28,29)/t16-,17+,21-,22-,25-/m1/s1	C25H35NO7		chebi:79024	chebi:25384		smid	icas%2316%0D;	;cas	1355683-01-0;	;reaxys	22233475;	;formula	C25H35NO7;	;pmid	22239548
chebi:106256				4-fluoro-N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C27H35FN2O6S2/c1-19(2)7-6-8-22-9-14-27-25(15-22)36-26(20(3)16-30(21(4)18-31)38(27,34)35)17-29(5)37(32,33)24-12-10-23(28)11-13-24/h9-15,19-21,26,31H,7,16-18H2,1-5H3/t20-,21+,26+/m1/s1	566.708	C27H35FN2O6S2	ULJKHWQRDIVXQP-SWYRRKHMSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO		chebi:35358		lincs	LSM-17617;	;formula	C27H35FN2O6S2
chebi:58402				5-oxo-L-prolinate		(2S)-5-oxopyrrolidine-2-carboxylate	5-oxo-L-prolate	ODHCTXKNWHHXJC-VKHMYHEASA-M	128.10600	[O-]C(=O)[C@@H]1CCC(=O)N1	C5H6NO3	InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1/t3-/m0/s1	5-oxo-L-proline		chebi:59814		beilstein	4783230;	;gmelin	675391;	;metacyc	5-OXOPROLINE;	;formula	C5H6NO3
chebi:32938				pentacosane		CH3-[CH2]23-CH3	InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3	CCCCCCCCCCCCCCCCCCCCCCCCC	YKNWIILGEFFOPE-UHFFFAOYSA-N	352.68040	pentacosane	C25H52	n-pentacosane		chebi:83563		beilstein	1763638;	;formula	C25H52;	;lipid_maps_instance	LMFA11000582;	;cas	629-99-2;	;reaxys	1763638;	;pmid	23157011	24022760	15303317	16902824	22619691	23603188	7217787	23811454	24673591	24134005	22466147	23985485;	;metacyc	CPD-7944
chebi:75747				(-)-epitaxifolin		(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one	O[C@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1	304.25160	(2R,3S)-epitaxifolin	InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m1/s1	CXQWRCVTCMQVQX-HUUCEWRRSA-N	C15H12O7		chebi:38747		lincs	LSM-5997;	;reaxys	6574537;	;formula	C15H12O7
chebi:111773				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@H]1CNC)[C@H](C)CO	375.463	C20H29N3O4	COTDYGDWXSSLGS-XNJGSVPQSA-N	InChI=1S/C20H29N3O4/c1-12-10-23(13(2)11-24)20(26)15-5-4-6-16(22-19(25)14-7-8-14)18(15)27-17(12)9-21-3/h4-6,12-14,17,21,24H,7-11H2,1-3H3,(H,22,25)/t12-,13-,17+/m1/s1				lincs	LSM-23186;	;formula	C20H29N3O4
chebi:106783				1-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C34H52N4O6	JCVAFPCEYZSYDX-ZYMMPZCLSA-N	InChI=1S/C34H52N4O6/c1-23(2)35-34(41)36-28-13-16-31-30(18-28)33(40)38(25(4)22-39)19-24(3)32(43-17-9-8-10-26(5)44-31)21-37(6)20-27-11-14-29(42-7)15-12-27/h11-16,18,23-26,32,39H,8-10,17,19-22H2,1-7H3,(H2,35,36,41)/t24-,25-,26-,32+/m1/s1	612.801	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-18138;	;formula	C34H52N4O6
chebi:17307		chebi:23548	chebi:10519	chebi:14084		dTDP-6-deoxy-L-talose		InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11+,12+,13+,15?/m0/s1	ZOSQFDVXNQFKBY-QUZYTLNHSA-N	thymidine 5'-[3-(6-deoxy-L-talopyranosyl) dihydrogen diphosphate]	548.32964	C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O	C16H26N2O15P2				formula	C16H26N2O15P2
chebi:110691				(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxopropylamino)-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		462.583	InChI=1S/C24H38N4O5/c1-8-22(29)26-18-9-10-20-19(11-18)23(30)27(6)13-21(32-7)16(4)12-28(17(5)14-33-20)24(31)25-15(2)3/h9-11,15-17,21H,8,12-14H2,1-7H3,(H,25,31)(H,26,29)/t16-,17+,21+/m0/s1	MRVBJXLMKDIORH-CSODHUTKSA-N	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)NC(C)C)C	C24H38N4O5		chebi:24995		lincs	LSM-22136;	;formula	C24H38N4O5
chebi:123915				1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		584.748	C32H48N4O6	InChI=1S/C32H48N4O6/c1-22-19-36(23(2)21-37)31(38)28-18-26(34(4)5)13-16-29(28)42-24(3)10-8-9-17-41-30(22)20-35(6)32(39)33-25-11-14-27(40-7)15-12-25/h11-16,18,22-24,30,37H,8-10,17,19-21H2,1-7H3,(H,33,39)/t22-,23-,24-,30-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC	IYJPIDGCXVWPNR-NULUGNBJSA-N		chebi:24995		lincs	LSM-35357;	;formula	C32H48N4O6
chebi:87592				2-octylfuran		InChI=1S/C12H20O/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h8,10-11H,2-7,9H2,1H3	C12H20O	CCCCCCCCc1ccco1	RADIRWIUSSENFC-UHFFFAOYSA-N	180.28660	2-octylfuran				cas	4179-38-8;	;reaxys	1238030;	;formula	C12H20O
chebi:89904				2-Phenyl-2-butenal		(2E)-2-phenylbut-2-enal	alpha -ethylidene-phenylacetaldehyde	C=1C(=CC=CC1)/C(/C=O)=C\\C	alpha -ethylidene benzene acetaldehyde	C10H10O	2-Phenyl-2-buten-1-al	2-Phenylbut-2-enal	alpha -ethylidenbenzeneacetaldehyde	2-Phenylcrotonaldehyde	DYAOGZLLMZQVHY-MBXJOHMKSA-N	alpha-Ethylidene-Benzeneacetaldehyde	alpha-Ethylidenebenzeneacetaldehyde	a-Ethylidene-Benzeneacetaldehyde	146.186	2-Butenal, 2-phenyl	FEMA 3224	2-Phenyl-Crotonaldehyde	2-Phenylacetaldehyde, alpha -ethylidene	a-Ethylidenebenzeneacetaldehyde, 9CI	2-Phenylbutenal	alpha-Phenylcrotonaldehyde	InChI=1S/C10H10O/c1-2-9(8-11)10-6-4-3-5-7-10/h2-8H,1H3/b9-2-	(2Z)-2-Phenyl-2-butenal				cas	4411-89-6;	;hmdb	HMDB31619;	;pmid	17314143;	;formula	C10H10O
chebi:31197				dihydroxy(stearato)aluminium		C18H37AlO4	dihydroxido(octadecanoato)aluminium	dihydroxyaluminum stearate	UGMCXQCYOVCMTB-UHFFFAOYSA-K	InChI=1S/C18H36O2.Al.2H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h2-17H2,1H3,(H,19,20);;2*1H2/q;+3;;/p-3	dibasic aluminum stearate	dihydroxy(stearato)aluminum	CCCCCCCCCCCCCCCCCC(=O)O[Al](O)O	344.46552				cas	7047-84-9;	;kegg	D01867;	;formula	C18H37AlO4
chebi:88604				PI(18:1(11Z)/18:1(11Z))		863.108	1,2-Divaccenoyl-rac-glycero-3-phosphoinositol	Phosphatidylinositol(18:1n7/18:1n7)	HJXLLSHIQZPQLZ-BESHNSGQSA-N	InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,37,40-45,48-52H,3-12,17-36H2,1-2H3,(H,53,54)/b15-13-,16-14-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	Phosphatidylinositol(18:1w7/18:1w7)	PI(18:1n7/18:1n7)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])(O)=O	PIno(18:1w7/18:1w7)	1,2-Di(11Z-octadecenoyl)-rac-glycero-3-phospho-(1'-myo-inositol)	PI(18:1/18:1)	PIno(18:1/18:1)	Phosphatidylinositol(18:1/18:1)	PI(18:1w7/18:1w7)	PI(36:2)	Phosphatidylinositol(36:2)	PIno(18:1n7/18:1n7)	[(2R)-2,3-bis[(11Z)-octadec-11-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	C45H83O13P	PIno(36:2)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09824;	;metacyc	Phosphatidylinositols;	;formula	C45H83O13P;	;pmid	20671299
chebi:111112				N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide		InChI=1S/C28H43N3O6S2/c1-20-17-31(21(2)19-32)28(33)24-16-23(29(4)5)12-13-25(24)37-22(3)10-7-8-14-36-26(20)18-30(6)39(34,35)27-11-9-15-38-27/h9,11-13,15-16,20-22,26,32H,7-8,10,14,17-19H2,1-6H3/t20-,21-,22-,26-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3	581.791	ANVCKVJMNHXGBG-YGWSKSRPSA-N	C28H43N3O6S2		chebi:24995		lincs	LSM-22555;	;formula	C28H43N3O6S2
chebi:90815				13-HDoHE(1-)		C22H31O3	343.481	(4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosa-4,7,10,14,16,19-hexaenoate	C(C([O-])=O)C/C=C\\C/C=C\\C/C=C\\CC(/C=C/C=C\\C/C=C\\CC)O	13-hydroxy-(4Z,7Z,10Z,14E,16Z,19Z)-docosahexaenoate	13-HDHA(1-)	InChI=1S/C22H32O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+	(4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosahexaenoate	SEVOKGDVLLIUMT-SKSHMZPZSA-M		chebi:76567	chebi:59835	chebi:131867	chebi:57560		pmid	12391014;	;formula	C22H31O3
chebi:28080		chebi:1167	chebi:19652		(2Z,4E)-2-hydroxymuconate(2-)		156.09300	2-Hydroxymuconate	(2Z,4E)-2-hydroxyhexa-2,4-dienedioate	JBEBGTMCZIGUTK-TZFCGSKZSA-L	C6H4O5	O\\C(=C/C=C/C([O-])=O)C([O-])=O	InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b3-1+,4-2-		chebi:24552		beilstein	4310322;	;formula	C6H4O5
chebi:99094				(2R,3R,4S)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		346.378	InChI=1S/C17H15FN2O3S/c18-13-6-8-14(9-7-13)24(22,23)20-15(10-19)17(16(20)11-21)12-4-2-1-3-5-12/h1-9,15-17,21H,11H2/t15-,16+,17+/m0/s1	C1=CC=C(C=C1)[C@H]2[C@H](N([C@H]2C#N)S(=O)(=O)C3=CC=C(C=C3)F)CO	C17H15FN2O3S	LIAUQGYQVCFFMZ-GVDBMIGSSA-N				lincs	LSM-10473;	;formula	C17H15FN2O3S
chebi:51043				tegaserod		tegaserod	C16H23N5O	301.38670	IKBKZGMPCYNSLU-RGVLZGJSSA-N	InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-11+	CCCCCNC(=N)N\\N=C\\c1c[nH]c2ccc(OC)cc12	1-(((5-Methoxyindol-3-yl)methylene)amino)-3-pentylguanidine	tegaserodum	2-[(5-methoxy-2,3-dihydro-1H-indol-3-yl)methylene]-N-pentylhydrazinecarboximidamide				wikipedia	Tegaserod;	;kegg	D06056;	;formula	C16H23N5O;	;patent	EP505322	US5510353;	;cas	145158-71-0;	;drugbank	DB01079
chebi:87366				alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo		4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->3)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranose	InChI=1S/C42H68N6O25/c1-13-20(44-8-50)26(56)33(37(62)63-13)70-41-36(29(59)23(47-11-53)16(4)67-41)73-42-35(28(58)22(46-10-52)17(5)68-42)72-39-31(61)32(24(48-12-54)18(6)65-39)69-40-34(27(57)21(45-9-51)15(3)66-40)71-38-30(60)25(55)19(43-7-49)14(2)64-38/h7-42,55-62H,1-6H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39-,40-,41-,42-/m1/s1	C42H68N6O25	KAHALVHAKSQJJJ-FHKKSQJCSA-N	N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->3)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosamine	C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O	1057.01450	4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranose	alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->3)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo				pmid	26063236;	;formula	C42H68N6O25
chebi:125397				3-(2-iodophenoxy)-N-methyl-3-phenyl-1-propanamine		367.225	InChI=1S/C16H18INO/c1-18-12-11-15(13-7-3-2-4-8-13)19-16-10-6-5-9-14(16)17/h2-10,15,18H,11-12H2,1H3	C16H18INO	CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2I	SVWCZHHSRIZTQG-UHFFFAOYSA-N		chebi:35618		lincs	LSM-36882;	;formula	C16H18INO
chebi:47979				N-acetyl-alpha-muramate		C11H18NO8	InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-1/t4-,6-,7-,8-,9-,11+/m1/s1	292.26256	C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C([O-])=O	MNLRQHMNZILYPY-MDMHTWEWSA-M	2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-alpha-D-glucopyranose		chebi:28881		beilstein	10814851;	;formula	C11H18NO8
chebi:67699				(-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-5-cinnamoyloxylathyra-6,12-diene-3,15-diol-14-one		InChI=1S/C29H36O5/c1-17-11-13-21-22(28(21,4)5)15-18(2)27(32)29(33)16-19(3)25(31)24(29)26(17)34-23(30)14-12-20-9-7-6-8-10-20/h6-12,14-15,19,21-22,24-26,31,33H,13,16H2,1-5H3/b14-12+,17-11-,18-15+/t19-,21-,22+,24+,25-,26-,29+/m0/s1	464.59310	C[C@H]1C[C@@]2(O)[C@H]([C@H]1O)[C@@H](OC(=O)\\C=C\\c1ccccc1)\\C(C)=C/C[C@H]1[C@@H](\\C=C(C)\\C2=O)C1(C)C	(1aR,2E,4aR,6S,7S,7aR,8R,9Z,11aS)-4a,7-dihydroxy-1,1,3,6,9-pentamethyl-4-oxo-1a,4,4a,5,6,7,7a,8,11,11a-decahydro-1H-cyclopenta[a]cyclopropa[f][11]annulen-8-yl (2E)-3-phenylprop-2-enoate	C29H36O5	ZBELSIALTHIOTO-HUFSBHEJSA-N		chebi:36087		reaxys	21556529;	;formula	C29H36O5;	;pmid	21534583
chebi:39451				cis-undec-2-enoic acid		IGBBVTAVILYDIO-KTKRTIGZSA-N	184.27530	C11H20O2	CCCCCCCC\\C=C/C(O)=O	InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/b10-9-	(2Z)-undec-2-enoic acid		chebi:39449		beilstein	1722518;	;formula	C11H20O2;	;lipid_maps_instance	LMFA01030217
chebi:108862				N-(2-aminophenyl)-4-[[[(2R,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		InChI=1S/C32H41N5O4/c1-21-17-37(22(2)20-38)32(40)25-9-8-12-28(35(3)4)30(25)41-29(21)19-36(5)18-23-13-15-24(16-14-23)31(39)34-27-11-7-6-10-26(27)33/h6-16,21-22,29,38H,17-20,33H2,1-5H3,(H,34,39)/t21-,22+,29+/m1/s1	559.700	C32H41N5O4	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@@H](C)CO	SREUWAAPQJIJAQ-BXOOBUKZSA-N		chebi:22702		lincs	LSM-20261;	;formula	C32H41N5O4
chebi:121689				1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-(3-phenylpropylideneamino)-4-triazolecarboxamide		383.408	CN(C)CC1=C(N=NN1C2=NON=C2N)C(=O)NN=CCCC3=CC=CC=C3	C17H21N9O2	IARUDCZFHJJBRS-UHFFFAOYSA-N	InChI=1S/C17H21N9O2/c1-25(2)11-13-14(20-24-26(13)16-15(18)22-28-23-16)17(27)21-19-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,10H,6,9,11H2,1-2H3,(H2,18,22)(H,21,27)		chebi:18000		lincs	LSM-33132;	;formula	C17H21N9O2
chebi:115493				LSM-26950		244.290	CC1(CC(=O)C(C(=O)C1)C=NC2=CN=CC=C2)C	C14H16N2O2	VNMDASQUVHLDRG-UHFFFAOYSA-N	InChI=1S/C14H16N2O2/c1-14(2)6-12(17)11(13(18)7-14)9-16-10-4-3-5-15-8-10/h3-5,8-9,11H,6-7H2,1-2H3		chebi:67265		lincs	LSM-26950;	;formula	C14H16N2O2
chebi:122922				1-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-fluorophenyl)urea		InChI=1S/C25H28FN3O6/c26-15-1-3-16(4-2-15)27-25(32)28-17-5-6-21-19(11-17)20-12-18(34-22(14-30)24(20)35-21)13-23(31)29-7-9-33-10-8-29/h1-6,11,18,20,22,24,30H,7-10,12-14H2,(H2,27,28,32)/t18-,20-,22+,24+/m0/s1	485.506	C1COCCN1C(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)F	C25H28FN3O6	FIOSTBRHNPGFJR-YCYVKTGYSA-N				lincs	LSM-34365;	;formula	C25H28FN3O6
chebi:129668				(3S)-4-[3-(1-cyclohexenyl)phenyl]-3-(2-hydroxyethyl)-N,N-dimethyl-2-methylsulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		469.598	CN(C)C(=O)C1=NC(=C2[C@@H](N(CC2=C1)S(=O)(=O)C)CCO)C3=CC(=CC=C3)C4=CCCCC4	LPZDDWHKVMJKKY-QFIPXVFZSA-N	C25H31N3O4S	InChI=1S/C25H31N3O4S/c1-27(2)25(30)21-15-20-16-28(33(3,31)32)22(12-13-29)23(20)24(26-21)19-11-7-10-18(14-19)17-8-5-4-6-9-17/h7-8,10-11,14-15,22,29H,4-6,9,12-13,16H2,1-3H3/t22-/m0/s1				lincs	LSM-41219;	;formula	C25H31N3O4S
chebi:93498				2-methyl-4-phenyl-5-pyridin-4-yloxazole		236.269	InChI=1S/C15H12N2O/c1-11-17-14(12-5-3-2-4-6-12)15(18-11)13-7-9-16-10-8-13/h2-10H,1H3	CC1=NC(=C(O1)C2=CC=NC=C2)C3=CC=CC=C3	C15H12N2O	BHWCZLOXTLWZAQ-UHFFFAOYSA-N				lincs	LSM-3919;	;formula	C15H12N2O
chebi:28210		chebi:19461	chebi:1007		2-amino-4-oxo-6-(erythro-1,2,3-trihydroxypropyl)-7,8-dihydroxypteridine triphosphate		2-amino-4-oxo-6-(erythro-1',2',3'-trihydroxypropyl)-7,8-dihydroxypteridine triphosphate	2-Amino-4-oxo-6-(erythro-1',2',3'-trihydroxypropyl)-7,8-dihydroxypteridine triphosphate	C9H16N5O15P3				kegg	C05254;	;formula	C9H16N5O15P3
chebi:61128				tungsten-bis(molybdopterin guanine dinucleotide)		PLKNBRNGMDZKND-QTMKFSSSSA-J	1660.92000	Nc1nc2NC3OC(COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)C4=C(S[W]5(S4)SC4=C(S5)C5Nc6c(NC5OC4COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)nc(N)[nH]c6=O)C3Nc2c(=O)[nH]1	InChI=1S/2C20H26N10O13P2S2.W/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;/h2*3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);/q;;+4/p-4/t2*4-,5?,6?,9-,10-,17?,18-;/m11./s1	C40H48N20O26P4S4W	bis{5'-O-[{[{[2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosinato(2-)}tungsten		chebi:37146		formula	C40H48N20O26P4S4W
chebi:129851				1-[(1R)-1-(hydroxymethyl)-7-methoxy-1'-methylsulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-butanone		InChI=1S/C20H27N3O5S/c1-4-5-17(25)23-12-20(10-22(11-20)29(3,26)27)18-14-7-6-13(28-2)8-15(14)21-19(18)16(23)9-24/h6-8,16,21,24H,4-5,9-12H2,1-3H3/t16-/m0/s1	CCCC(=O)N1CC2(CN(C2)S(=O)(=O)C)C3=C([C@@H]1CO)NC4=C3C=CC(=C4)OC	421.512	XMVIRUQNBREFSZ-INIZCTEOSA-N	C20H27N3O5S				lincs	LSM-41402;	;formula	C20H27N3O5S
chebi:92461				N'-[(2-methyl-3-nitrophenyl)-oxomethyl]-2-(4-morpholinyl)-4-thiazolecarbohydrazide		SFCSLMCAPBEOII-UHFFFAOYSA-N	C16H17N5O5S	InChI=1S/C16H17N5O5S/c1-10-11(3-2-4-13(10)21(24)25)14(22)18-19-15(23)12-9-27-16(17-12)20-5-7-26-8-6-20/h2-4,9H,5-8H2,1H3,(H,18,22)(H,19,23)	CC1=C(C=CC=C1[N+](=O)[O-])C(=O)NNC(=O)C2=CSC(=N2)N3CCOCC3	391.403				lincs	LSM-2576;	;formula	C16H17N5O5S
chebi:121119				3-(2-benzo[cd]indolylamino)benzoic acid		WFWFLOQMEVXRRK-UHFFFAOYSA-N	288.301	C18H12N2O2	C1=CC2=C3C(=C1)C(=NC3=CC=C2)NC4=CC=CC(=C4)C(=O)O	InChI=1S/C18H12N2O2/c21-18(22)12-6-1-7-13(10-12)19-17-14-8-2-4-11-5-3-9-15(20-17)16(11)14/h1-10H,(H,19,20)(H,21,22)				lincs	LSM-32562;	;formula	C18H12N2O2
chebi:25240				methoxyflavanone		methoxyflavanones		chebi:35618	chebi:28863		formula	
chebi:62722				Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t20:0/2,3-OH-24:0)		MSJWFXFIWKQWLU-JPXZCIKDSA-N	InChI=1S/C62H121NO27P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(65)45(67)61(80)63-40(44(66)41(64)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)38-85-91(81,82)90-60-56(78)52(74)51(73)55(77)59(60)88-62-57(79)47(69)46(68)43(87-62)39-86-92(83,84)89-58-53(75)49(71)48(70)50(72)54(58)76/h40-60,62,64-79H,3-39H2,1-2H3,(H,63,80)(H,81,82)(H,83,84)/t40-,41?,42?,43+,44-,45?,46+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58-,59+,60+,62?/m0/s1	C62H121NO27P2	M(IP)2C-D	1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyicosyl hydrogen phosphate]	mannose-(inositol-P)2-ceramide-D	1374.56220	M(IP)2C-4	CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC	(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate		chebi:65006		formula	C62H121NO27P2
chebi:74538				Leu-Gly-Gly		L-leucylglycylglycine	LGG	C10H19N3O4	VWHGTYCRDRBSFI-ZETCQYMHSA-N	N-(N-L-Leucylglycyl)glycine	InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1	CC(C)C[C@H](N)C(=O)NCC(=O)NCC(O)=O	leucylglycylglycine	Leucyl-glycyl-glycine	L-Leu-Gly-Gly	245.27560		chebi:47923		cas	1187-50-4;	;reaxys	1728928;	;formula	C10H19N3O4
chebi:123156				5-methyl-1-phenyl-4-pyrazolecarboxylic acid (4-methoxyphenyl) ester		KECZBGOYTMZNHZ-UHFFFAOYSA-N	308.332	C18H16N2O3	CC1=C(C=NN1C2=CC=CC=C2)C(=O)OC3=CC=C(C=C3)OC	InChI=1S/C18H16N2O3/c1-13-17(12-19-20(13)14-6-4-3-5-7-14)18(21)23-16-10-8-15(22-2)9-11-16/h3-12H,1-2H3				lincs	LSM-34598;	;formula	C18H16N2O3
chebi:128029				cyclobutyl-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)C(=O)C5CCC5)CC6=C(C=CC(=C6)F)F)CO	InChI=1S/C29H33F2N3O3/c1-37-21-6-7-22-24(14-21)32-27-25(16-35)34(15-19-13-20(30)5-8-23(19)31)17-29(26(22)27)9-11-33(12-10-29)28(36)18-3-2-4-18/h5-8,13-14,18,25,32,35H,2-4,9-12,15-17H2,1H3/t25-/m1/s1	C29H33F2N3O3	509.589	FAPZFILXRWTTCI-RUZDIDTESA-N				lincs	LSM-39585;	;formula	C29H33F2N3O3
chebi:124777				1-cyclohexyl-3-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		JQDBFISYHKVRFB-CTWZREHQSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	C31H50N4O4	InChI=1S/C31H50N4O4/c1-22-18-35(23(2)21-36)30(37)17-25-16-27(33-31(38)32-26-12-8-5-9-13-26)14-15-28(25)39-29(22)20-34(3)19-24-10-6-4-7-11-24/h14-16,22-24,26,29,36H,4-13,17-21H2,1-3H3,(H2,32,33,38)/t22-,23+,29-/m0/s1	542.754		chebi:35618		lincs	LSM-36219;	;formula	C31H50N4O4
chebi:39373				(1R)-trans-imiprothrin		CC(C)=C[C@@H]1[C@@H](C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C	(2,5-dioxo-3-prop-2-yn-1-ylimidazolidin-1-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3/t12-,14+/m1/s1	VPRAQYXPZIFIOH-OCCSQVGLSA-N	318.36766	C17H22N2O4		chebi:50351	chebi:73477		formula	C17H22N2O4
chebi:109907				3-[[[(2S,3S)-8-(2-cyclopropylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		491.580	C28H33N3O5	UQQOYFSIYPJILQ-XHNVNVPESA-N	InChI=1S/C28H33N3O5/c1-18-14-31(19(2)17-32)27(33)24-12-21(10-9-20-7-8-20)13-29-26(24)36-25(18)16-30(3)15-22-5-4-6-23(11-22)28(34)35/h4-6,11-13,18-20,25,32H,7-8,14-17H2,1-3H3,(H,34,35)/t18-,19-,25+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CC3)O[C@@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)[C@@H](C)CO		chebi:22723		lincs	LSM-21334;	;formula	C28H33N3O5
chebi:53244				poly(vinyl fluoride)		Polyvinyl fluoride	PVF	(C2H3F)n	polyvinylfluoride	poly(1-fluoroethylene)	poly(vinyfluoride)				beilstein	8399753;	;cas	24981-14-4;	;formula	(C2H3F)n
chebi:34605				CX-516		241.289	ANDGGVOPIJEHOF-UHFFFAOYSA-N	InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2	CX-516	O=C(N1CCCCC1)c1ccc2nccnc2c1	C14H15N3O				kegg	C13675;	;formula	C14H15N3O
chebi:33550		chebi:27356	chebi:27357		xyluronic acid		C5H8O6		chebi:33807		formula	C5H8O6
chebi:89626				m-Tyramine		M-Hydroxyphenethylamine	OC=1C=C(CCN)C=CC1	InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2	GHFGJTVYMNRGBY-UHFFFAOYSA-N	C8H11NO	3-Hydroxyphenethylamine	3-(2-aminoethyl)phenol	3-Tyramine	Metatyramine	Meta-tyramine	137.179	3-Hydroxyphenylethylamine	2-(3-Hydroxyphenyl)ethylamine	3-(2-Aminoethyl)phenol		chebi:32877		cas	588-05-6;	;hmdb	HMDB04989;	;pmid	8232728	7335956	8255370;	;formula	C8H11NO
chebi:58674				D-fructofuranose 1-phosphate(2-)		C6H11O9P	258.11990	D-fructofuranose 1-phosphate	RHKKZBWRNHGJEZ-VRPWFDPXSA-L	OC[C@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O	D-fructose 1-phosphate	InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1	1-O-phosphonato-D-fructofuranose				formula	C6H11O9P
chebi:97925				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]pyrazine-2-carboxamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4	BQPYXUUVDOUQTE-RZIGYZOXSA-N	531.647	C30H37N5O4	InChI=1S/C30H37N5O4/c1-21-18-35(15-12-23-8-6-5-7-9-23)22(2)20-39-27-16-24(33-29(36)26-17-31-13-14-32-26)10-11-25(27)30(37)34(3)19-28(21)38-4/h5-11,13-14,16-17,21-22,28H,12,15,18-20H2,1-4H3,(H,33,36)/t21-,22+,28-/m1/s1		chebi:24995		lincs	LSM-9304;	;formula	C30H37N5O4
chebi:30934		chebi:10977	chebi:18562		D-citramalate(2-)		InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m1/s1	C[C@@](O)(CC([O-])=O)C([O-])=O	(2R)-2-hydroxy-2-methylbutanedioate	(2R)-2-hydroxy-2-methylsuccinate	146.09814	(3R)-Citramalate	C5H6O5	XFTRTWQBIOMVPK-RXMQYKEDSA-L	D-citramalate	(R)-citramalate	(R)-2-methylmalate		chebi:13997		kegg	C02612;	;formula	C5H6O5
chebi:130481				1-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		InChI=1S/C35H46N4O4/c1-24-20-39(25(2)23-40)34(41)19-28-18-29(36-35(42)37-31-15-9-13-27-12-7-8-14-30(27)31)16-17-32(28)43-33(24)22-38(3)21-26-10-5-4-6-11-26/h7-9,12-18,24-26,33,40H,4-6,10-11,19-23H2,1-3H3,(H2,36,37,42)/t24-,25+,33+/m0/s1	GFVUFKNBVACWEX-JQASONJCSA-N	C35H46N4O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5CCCCC5)[C@H](C)CO	586.765				lincs	LSM-42030;	;formula	C35H46N4O4
chebi:34959				S-(2-Chloroacetyl)glutathione		S-(2-Chloroacetyl)glutathione	N[C@@H](CCC(=O)N[C@@H](CSC(=O)CCl)C(=O)NCC(O)=O)C(O)=O	InChI=1S/C12H18ClN3O7S/c13-3-10(20)24-5-7(11(21)15-4-9(18)19)16-8(17)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,17)(H,18,19)(H,22,23)/t6-,7-/m0/s1	383.807	QJDRMMRBPVHMAD-BQBZGAKWSA-N	C12H18ClN3O7S		chebi:16670		cas	113668-38-5;	;kegg	C14864;	;formula	C12H18ClN3O7S
chebi:51873				methyl methylsulfamate		InChI=1S/C2H7NO3S/c1-3-7(4,5)6-2/h3H,1-2H3	JKQMHZKUDMSMIW-UHFFFAOYSA-N	C2H7NO3S	125.14792	methyl methylsulfamate	methylsulfamic acid, methyl ester	CNS(=O)(=O)OC				beilstein	1853103;	;cas	26118-69-4;	;formula	C2H7NO3S
chebi:115910				(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		VGIZUFWCBMAECV-SPEDKVCISA-N	C25H41N5O5	InChI=1S/C25H41N5O5/c1-15(2)26-24(32)28-19-9-10-21-20(11-19)23(31)29(7)13-22(34-8)17(5)12-30(18(6)14-35-21)25(33)27-16(3)4/h9-11,15-18,22H,12-14H2,1-8H3,(H,27,33)(H2,26,28,32)/t17-,18-,22-/m0/s1	491.625	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C		chebi:24995		lincs	LSM-27367;	;formula	C25H41N5O5
chebi:79070				hercynylselenocysteine		WUKYFFAYSLDGLI-IUCAKERBSA-N	363.27000	(2S)-3-(2-{[(2R)-2-amino-2-carboxyethyl]selanyl}-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate	InChI=1S/C12H20N4O4Se/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)21-6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-/m0/s1	C12H20N4O4Se	C[N+](C)(C)[C@@H](Cc1c[nH]c([Se]C[C@H](N)C(O)=O)n1)C([O-])=O		chebi:84076		pmid	24828577;	;formula	C12H20N4O4Se
chebi:130024				(6R,7S,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		467.509	TZMUHRKRDKHYRQ-LSQMVHIFSA-N	InChI=1S/C26H27F2N3O3/c1-16(2)4-3-5-17-6-8-18(9-7-17)25-22-13-30(14-24(33)31(22)23(25)15-32)26(34)29-21-12-19(27)10-11-20(21)28/h6-12,16,22-23,25,32H,4,13-15H2,1-2H3,(H,29,34)/t22-,23-,25-/m0/s1	C26H27F2N3O3	CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F				lincs	LSM-41575;	;formula	C26H27F2N3O3
chebi:58865				N-carbamoyl-L-alpha-amino acid anion		116.07550	C3H4N2O3R	a N-carbamoyl-L-2-amino acid	NC(=O)N[C@@H]([*])C([O-])=O		chebi:29067		formula	C3H4N2O3R
chebi:36011		chebi:14840	chebi:8226		pinosylvin		Pinosylvin	C14H12O2	[H]C(=C([H])c1cc(O)cc(O)c1)c1ccccc1	5-(2-phenylethenyl)benzene-1,3-diol	5-(2-phenylvinyl)benzene-1,3-diol	YCVPRTHEGLPYPB-UHFFFAOYSA-N	5-(2-phenylethenyl)-1,3-benzenediol	212.24388	InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H				beilstein	2047772;	;cas	102-61-4;	;lincs	LSM-24964;	;kegg	C01745;	;formula	C14H12O2
chebi:98783				2-[(3S,6aR,8S,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(4-morpholinyl)propyl]acetamide		InChI=1S/C25H37N3O6/c29-20-16-28(25(31)19-5-2-1-3-6-19)22-8-7-21(34-23(22)18-33-17-20)15-24(30)26-9-4-10-27-11-13-32-14-12-27/h1-3,5-6,20-23,29H,4,7-18H2,(H,26,30)/t20-,21-,22+,23-/m0/s1	475.579	C25H37N3O6	AMMWEOQELITDAS-GPJHCHHRSA-N	C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)C3=CC=CC=C3)O)O[C@@H]1CC(=O)NCCCN4CCOCC4		chebi:22702		lincs	LSM-10162;	;formula	C25H37N3O6
chebi:121853				1-(2,3-dichlorophenyl)-3-pyridin-4-ylurea		C1=CC(=C(C(=C1)Cl)Cl)NC(=O)NC2=CC=NC=C2	C12H9Cl2N3O	RCZLNXMSMDZGPD-UHFFFAOYSA-N	InChI=1S/C12H9Cl2N3O/c13-9-2-1-3-10(11(9)14)17-12(18)16-8-4-6-15-7-5-8/h1-7H,(H2,15,16,17,18)	282.126				lincs	LSM-33296;	;formula	C12H9Cl2N3O
chebi:31545				Epirizole		Mebron (TN)	Epirizole	C11H14N4O2				cas	18694-40-1;	;kegg	D01394;	;formula	C11H14N4O2
chebi:64536				phosphatidylcholine O-38:6		phosphatidylcholine(O-38:6)	791.58289	GPCho(O-38:6)	PC O-38:6	PC(O-38:6)	[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC	C46H82NO7P		chebi:68489		pmid	19347970;	;formula	C46H82NO7P
chebi:67608				Palmyrrolinone		C12H15NO4	VHHVNQCXHWHJGF-VVQVOPMGSA-N	COC(\\C=C\\CO)=C\\C(=O)N1[C@@H](C)C=CC1=O	237.25180	(2S)-1-[(2E,4E)-6-hydroxy-3-methoxyhexa-2,4-dienoyl]-2-methyl-2H-pyrrol-5-one	InChI=1S/C12H15NO4/c1-9-5-6-11(15)13(9)12(16)8-10(17-2)4-3-7-14/h3-6,8-9,14H,7H2,1-2H3/b4-3+,10-8+/t9-/m0/s1		chebi:35356		pmid	21473610;	;formula	C12H15NO4
chebi:101756				2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		C23H27N3O4	InChI=1S/C23H27N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-12,16,19-21,27H,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19-,20+,21+/m1/s1	409.479	GWEQQAXOIQTOQH-DBOLQNLKSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3				lincs	LSM-13118;	;formula	C23H27N3O4
chebi:69530				lanosta-9(11),24-dien-3-one		InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-25H,9,11-14,16-19H2,1-8H3/t21-,22-,24-,25+,28-,29-,30+/m1/s1	424.70150	C30H48O	LKHNRKZLWGLUOW-GKPUGJDGSA-N	lanosta-9(11),24-dien-3-one	C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C		chebi:36130		reaxys	22020809;	;formula	C30H48O;	;pmid	21973054
chebi:99205				LSM-10584		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CCN(C)C)[C@H](C)CO	InChI=1S/C28H39N3O4/c1-20-16-31(21(2)18-32)28(34)25-13-9-8-12-24(25)23-11-7-6-10-22(23)19-35-26(20)17-30(5)27(33)14-15-29(3)4/h6-13,20-21,26,32H,14-19H2,1-5H3/t20-,21+,26-/m0/s1	IEBNCDQMHLDDBS-UZINWLIJSA-N	C28H39N3O4	481.628				lincs	LSM-10584;	;formula	C28H39N3O4
chebi:5859				Icacine		InChI=1S/C22H31NO6/c1-18-6-5-11-20-7-8-21(25,27-10-20)19(2)14(20)13(28-17(19)24)15-22(11,29-15)16(18)26-9-12(18)23(3)4/h11-16,25H,5-10H2,1-4H3/t11-,12-,13-,14-,15-,16+,18-,19-,20-,21-,22+/m0/s1	C22H31NO6	405.485	Icacine	CN(C)[C@H]1CO[C@H]2[C@]34O[C@H]3[C@H]3OC(=O)[C@]5(C)[C@H]3[C@]3(CC[C@]5(O)OC3)[C@@H]4CC[C@@]12C	VSTATNJCZCHFTM-QVPHZILJSA-N		chebi:26766		cas	64999-57-1;	;kegg	C08690;	;knapsack	C00001646;	;formula	C22H31NO6
chebi:117290				2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		C26H33N3O6	UPMRBEOCYVNRMT-BCHMZHATSA-N	483.558	InChI=1S/C26H33N3O6/c1-29(2)14-25(32)28-17-6-9-22-20(10-17)21-11-19(34-23(15-30)26(21)35-22)12-24(31)27-13-16-4-7-18(33-3)8-5-16/h4-10,19,21,23,26,30H,11-15H2,1-3H3,(H,27,31)(H,28,32)/t19-,21-,23+,26+/m1/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC		chebi:22475		lincs	LSM-28739;	;formula	C26H33N3O6
chebi:131444				guanidinoacetate		116.099	carbamimidamidoacetate	C(C([O-])=O)NC(=N)N	C3H6N3O2	InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)/p-1	BPMFZUMJYQTVII-UHFFFAOYSA-M		chebi:35757		chemspider	18748017;	;formula	C3H6N3O2
chebi:115464				3-[[(3-methoxyphenyl)-oxomethyl]amino]-2-benzofurancarboxamide		310.305	COC1=CC=CC(=C1)C(=O)NC2=C(OC3=CC=CC=C32)C(=O)N	InChI=1S/C17H14N2O4/c1-22-11-6-4-5-10(9-11)17(21)19-14-12-7-2-3-8-13(12)23-15(14)16(18)20/h2-9H,1H3,(H2,18,20)(H,19,21)	C17H14N2O4	ARLNYGOQDMCXLP-UHFFFAOYSA-N				lincs	LSM-26921;	;formula	C17H14N2O4
chebi:82503				6-Nitrobenzo[a]pyrene		NMMAFYSZGOFZCM-UHFFFAOYSA-N	InChI=1S/C20H11NO2/c22-21(23)20-16-7-2-1-6-14(16)15-10-8-12-4-3-5-13-9-11-17(20)19(15)18(12)13/h1-11H	[O-][N+](=O)c1c2ccccc2c2ccc3cccc4ccc1c2c34	297.30680	C20H11NO2				cas	63041-90-7;	;kegg	C19472;	;formula	C20H11NO2
chebi:72755				kanamycin C(4+)		488.53040	(1R,2S,3S,4R,6S)-4,6-diazaniumyl-3-[(3-azaniumyl-3-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 2-azaniumyl-2-deoxy-alpha-D-glucopyranoside	kanamycin C	InChI=1S/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1	[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+]	WZDRWYJKESFZMB-FQSMHNGLSA-R	kanamycin C tetracation	C18H40N4O11				pmid	13587408	13563334;	;formula	C18H40N4O11
chebi:124204				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		C30H36F3N5O4	QDWNULGEXLCSRK-DZTNWFRXSA-N	InChI=1S/C30H36F3N5O4/c1-18-14-38(20(3)17-39)29(41)23-7-6-8-24(34-28(40)25-13-19(2)35-37(25)5)27(23)42-26(18)16-36(4)15-21-9-11-22(12-10-21)30(31,32)33/h6-13,18,20,26,39H,14-17H2,1-5H3,(H,34,40)/t18-,20-,26+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	587.634				lincs	LSM-35646;	;formula	C30H36F3N5O4
chebi:107684				LSM-19063		InChI=1S/C16H18N4O2S/c1-8-7-16(2,3)20-13-10(8)5-9(22-4)6-11(13)12(14(20)21)18-19-15(17)23/h5-7H,1-4H3,(H3,17,19,23)	330.406	SJCOVFRLMALXRN-UHFFFAOYSA-N	C16H18N4O2S	CC1=CC(N2C3=C(C=C(C=C13)OC)C(=NNC(=S)N)C2=O)(C)C				lincs	LSM-19063;	;formula	C16H18N4O2S
chebi:84262				isopropyl palmitate		isopropyl hexadecanoate	1-methylethyl hexadecanoate	palmitic acid isopropyl ester	propan-2-yl hexadecanoate	298.50380	XUGNVMKQXJXZCD-UHFFFAOYSA-N	isopropyl n-hexadecanoate	InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3	C19H38O2	CCCCCCCCCCCCCCCC(=O)OC(C)C		chebi:35748		wikipedia	Isopropyl_palmitate;	;kegg	D04632;	;hmdb	HMDB35474;	;formula	C19H38O2;	;lipid_maps_instance	LMFA07010675;	;cas	142-91-6;	;pmid	25518943	25272650;	;reaxys	1786567
chebi:90		chebi:18484		(-)-epicatechin		C15H14O6	InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1	[H][C@@]1(Oc2cc(O)cc(O)c2C[C@H]1O)c1ccc(O)c(O)c1	PFTAWBLQPZVEMU-UKRRQHHQSA-N	(-)-Epicatechin	(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol	290.26810				lincs	LSM-20956;	;kegg	C09727;	;formula	C15H14O6;	;lipid_maps_instance	LMPK12020003;	;cas	490-46-0;	;reaxys	92760;	;pmid	10427682	7655336;	;knapsack	C00000956;	;metacyc	CPD-7630
chebi:126727				LSM-38290		416.513	TULNDZSSKZKGPL-PLXFJCCSSA-N	C26H28N2O3	InChI=1S/C26H28N2O3/c29-17-23-26(21-12-10-19(11-13-21)7-6-18-4-2-1-3-5-18)22-15-27(16-25(31)28(22)23)24(30)14-20-8-9-20/h1-7,10-13,20,22-23,26,29H,8-9,14-17H2/t22-,23-,26+/m1/s1	C1CC1CC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5				lincs	LSM-38290;	;formula	C26H28N2O3
chebi:8872				Ritodrine		C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1	InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1	C17H21NO3	Ritodrine	IOVGROKTTNBUGK-SJCJKPOMSA-N	287.354				cas	26652-09-5;	;lincs	LSM-3138;	;kegg	C07239	D02359;	;formula	C17H21NO3
chebi:59388		chebi:62261		alpha-D-GalpNAc-(1->2)-alpha-DD-Hepp-(1->6)-alpha-D-GlcpN		2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->2)-D-glycero-alpha-D-manno-heptopyranosyl-(1->6)-2-amino-2-deoxy-alpha-D-glucopyranose	574.53020	alpha-GalpNAc-(1->2)-alpha-D-glycero-D-manno-Hepp-(1->6)-alpha-D-GlcpN	SNOIWCQANKMXDZ-FEZLUZAVSA-N	N-acetyl-alpha-D-galactosaminyl-(1->2)-D-glycero-alpha-D-manno-heptosyl-(1->6)-alpha-D-glucosamine	C21H38N2O16	GalNAcalpha1-2ddHepalpha1-6GlcNalpha	InChI=1S/C21H38N2O16/c1-5(26)23-10-14(31)11(28)7(3-25)37-20(10)39-18-16(33)15(32)17(6(27)2-24)38-21(18)35-4-8-12(29)13(30)9(22)19(34)36-8/h6-21,24-25,27-34H,2-4,22H2,1H3,(H,23,26)/t6-,7-,8-,9-,10-,11+,12-,13-,14-,15+,16+,17-,18+,19+,20-,21+/m1/s1	[H][C@@]1(O[C@H](OC[C@H]2O[C@H](O)[C@H](N)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O)[C@H](O)CO	alpha-GalNAc-(1->2)-alpha-ddHep-(1->6)-alpha-GlcN				pmid	18373243	21060898;	;formula	574.53020	C21H38N2O16
chebi:118182				N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]ethyl]-3-(1-piperidinyl)propanamide		C1CCN(CC1)CCC(=O)NCC[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)CC3=CN=CC=C3	ZCGNSQNJACZJHF-NJYVYQBISA-N	InChI=1S/C23H36N4O4/c28-17-21-20(26-23(30)15-18-5-4-10-24-16-18)7-6-19(31-21)8-11-25-22(29)9-14-27-12-2-1-3-13-27/h4-5,10,16,19-21,28H,1-3,6-9,11-15,17H2,(H,25,29)(H,26,30)/t19-,20-,21+/m1/s1	432.557	C23H36N4O4				lincs	LSM-29631;	;formula	C23H36N4O4
chebi:44278				N-acetyl-alpha-D-glucosamine		2-acetamido-2-deoxy-alpha-D-glucopyranose	OVRNDRQMDRJTHS-PVFLNQBWSA-N	alpha-D-GlcNAc	N-acetyl-alpha-D-glucosamine	alpha-GlcNAc	221.20780	InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1	2-(acetylamino)-2-deoxy-alpha-D-glucopyranose	C8H15NO6	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O		chebi:506227		pdbechem	NDG;	;kegg	C20328;	;formula	C8H15NO6;	;cas	10036-64-3;	;reaxys	1429039;	;metacyc	CPD-12541;	;pmid	6013453	18412409	11673851
chebi:96615				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid methyl ester		C18H31N5O5	InChI=1S/C18H31N5O5/c1-13-9-22(14(2)11-24)17(25)6-5-7-23-15(8-19-20-23)12-28-16(13)10-21(3)18(26)27-4/h8,13-14,16,24H,5-7,9-12H2,1-4H3/t13-,14+,16+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC)[C@@H](C)CO	397.470	BOUWOFDIRQBKSW-YCPHGPKFSA-N		chebi:24995		lincs	LSM-7994;	;formula	C18H31N5O5
chebi:45775				[(2S,3S,5R)-3-[(2S)-3-(\{[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(thymin-1-yl)tetrahydrofuran-2-yl]methyl\}amino)-2-methyl-3-oxopropyl]-5-(thymin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate		InChI=1S/C25H36N5O13P/c1-11(5-14-6-17(42-16(14)10-41-44(37,38)39)29-8-12(2)21(33)27-24(29)35)20(32)26-7-15-18(31)19(40-4)23(43-15)30-9-13(3)22(34)28-25(30)36/h8-9,11,14-19,23,31H,5-7,10H2,1-4H3,(H,26,32)(H,27,33,35)(H,28,34,36)(H2,37,38,39)/t11-,14-,15+,16+,17+,18+,19+,23+/m0/s1	C25H36N5O13P	[(2S,3S,5R)-3-[(2S)-3-({[(2R,3S,4R,5R)-3-HYDROXY-4-METHOXY-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-2-YL]METHYL}AMINO)-2-METHYL-3-OXOPROPYL]-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE	[(2S,3S,5R)-3-[(2S)-3-({[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl}amino)-2-methyl-3-oxopropyl]-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)	ATFPAUAOEANBDJ-QCSMCPAWSA-N	645.55300	[H]O[C@]1([H])[C@]([H])(O[C@@]([H])(n2c([H])c(c(=O)n([H])c2=O)C([H])([H])[H])[C@]1([H])OC([H])([H])[H])C([H])([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])c(c(=O)n([H])c1=O)C([H])([H])[H]				pdbechem	T2T;	;formula	C25H36N5O13P
chebi:27913		chebi:21289	chebi:6214		L-erythrulose		L-Erythrulose	L-glycero-Tetrulose	UQPHVQVXLPRNCX-VKHMYHEASA-N	C4H8O4	InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m0/s1	OC[C@H](O)C(=O)CO	L-glycero-tetrulose	(3S)-1,3,4-trihydroxybutan-2-one	L-erythrulose	120.10392		chebi:23958		beilstein	1721314;	;cas	533-50-6;	;kegg	C02045;	;gmelin	278483;	;formula	C4H8O4
chebi:58640				pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside betaine		MLLMLJXCGLXOIJ-AQAMAIGXSA-N	InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1	OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O	3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-5-(beta-D-glucopyranosyloxy)-2-(4-hydroxyphenyl)chromenium-7-olate	756.66020	C36H36O18				formula	C36H36O18
chebi:91807				2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile		219.283	C12H17N3O	CC(C)NCC(C1=CC(=C(C=C1)N)C#N)O	InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3	BUXRLJCGHZZYNE-UHFFFAOYSA-N		chebi:18379		lincs	LSM-1710;	;formula	C12H17N3O
chebi:27948		chebi:29727	chebi:10520	chebi:23549		dTDP-alpha-D-desosamine		C[C@@H]1C[C@@H]([C@@H](O)[C@H](O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)N(C)C	dTDP-3-dimethylamino-3,4,6-trideoxy-alpha-D-glucose	FFPCARSBUVGIOB-BKRCCOPCSA-N	dTDP-alpha-D-desosamine	559.39860	TDP-alpha-D-desosamine	thymidine 5'-[3-(3,4,6-trideoxy-3-dimethylamino-D-glucopyranosyl) dihydrogen diphosphate]	InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/t10-,11+,12+,13-,14-,15-,17-/m1/s1	thymidine 5'-{3-[3,4,6-trideoxy-3-(dimethylamino)-alpha-D-xylo-hexopyranosyl] dihydrogen diphosphate}	C18H31N3O13P2				kegg	C11911;	;pmid	12119032	12031327	18327916;	;formula	C18H31N3O13P2	559.39860;	;reaxys	8741946
chebi:50534				butyl isothiocyanate		1-isothiocyanatobutane	InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3	CCCCN=C=S	BuNCS	C5H9NS	115.19770	isothiocyanic acid, butyl ester	BITC	isothiocyanic acid n-butyl ester	butyl mustard oil	LIMQQADUEULBSO-UHFFFAOYSA-N	Butylsenfoel	n-butyl isothiocyanate				cas	592-82-5;	;formula	C5H9NS;	;gmelin	240184;	;beilstein	6716790;	;reaxys	6716790;	;pmid	1774231	21109004	25532938
chebi:4349				decanoyl-[acyl-carrier protein]		Decanoyl-[acp]	CCCCCCCCCC(=O)S[*]	C10H19OSR	Decanoyl-[acyl-carrier protein]	187.32200		chebi:16018		kegg	C05755;	;formula	C10H19OSR;	;lipid_maps_instance	LMFA07060013
chebi:70319				ipomotaoside B		InChI=1S/C73H120O21/c1-8-11-14-16-18-20-24-28-36-43-54(74)88-63-49(5)84-71(67(60(63)80)91-57(77)47-46-52-39-33-31-34-40-52)92-64-50(6)85-72(68(61(64)81)89-55(75)44-37-29-25-21-19-17-15-12-9-2)93-65-51(7)86-73-69(62(65)82)90-56(76)45-38-30-26-22-23-27-35-42-53(41-32-13-10-3)87-70-66(94-73)59(79)58(78)48(4)83-70/h31,33-34,39-40,46-51,53,58-73,78-82H,8-30,32,35-38,41-45H2,1-7H3/b47-46+/t48-,49+,50+,51+,53+,58+,59+,60-,61-,62-,63+,64+,65+,66-,67-,68-,69-,70+,71+,72+,73+/m1/s1	(S)-jalapinolic acid 11-O-(2-O-trans-cinnamoyl)-[(4-O-n-dodecanoyl)]-alpha-L-rhamnopyranosyl-(1->4)-O-(2-O-n-dodecanoyl)-alpha-L-rhamnopyranosyl-(1->4)-O-alpha-L-rhamnopyranosyl-(1->2)-O-beta-D-fucopyranoside 1,2'' ester	C73H120O21	1333.72130	CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]4[C@@H]3O)[C@H](OC(=O)CCCCCCCCCCC)[C@@H]2O)[C@H](OC(=O)\\C=C\\c2ccccc2)[C@@H]1O	FSDJTONUQZBFFY-QSAXEEFWSA-N		chebi:63944	chebi:87659	chebi:36087		pmid	20961090;	;formula	C73H120O21;	;reaxys	21071419
chebi:39551				(2S)-3-methyl-2-((2R,3S)-3-[(methylsulfonyl)amino]-1-\{[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl\}pyrrolidin-2-yl)butanoic acid		C19H30N4O6S	442.53000	(2S)-3-methyl-2-((2R,3S)-3-[(methylsulfonyl)amino]-1-{[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl}pyrrolidin-2-yl)butanoic acid	CC(C)[C@@H]([C@@H]1[C@H](CCN1C(=O)c1coc(CN2CCCC2)n1)NS(C)(=O)=O)C(O)=O	(2S)-3-methyl-2-[(2R,3S)-3-[(methanesulfonyl)amino]-1-{[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl}pyrrolidin-2-yl]butanoic acid	PWBJTGRBTWYVSH-JQFCIGGWSA-N	InChI=1S/C19H30N4O6S/c1-12(2)16(19(25)26)17-13(21-30(3,27)28)6-9-23(17)18(24)14-11-29-15(20-14)10-22-7-4-5-8-22/h11-13,16-17,21H,4-10H2,1-3H3,(H,25,26)/t13-,16-,17-/m0/s1		chebi:25384		pdbechem	151;	;formula	C19H30N4O6S
chebi:34286				2-Hydroxybenzo[a]pyrene		Oc1cc2ccc3cc4ccccc4c4ccc(c1)c2c34	KAXJMEFTXJWMLE-UHFFFAOYSA-N	C20H12O	2-Hydroxybenzo[a]pyrene	InChI=1S/C20H12O/c21-16-10-14-6-5-13-9-12-3-1-2-4-17(12)18-8-7-15(11-16)19(14)20(13)18/h1-11,21H	268.309				cas	56892-30-9;	;kegg	C14459;	;formula	C20H12O
chebi:50012				4,4'-bis(\{4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl\}amino)stilbene-2,2'-disulfonate		CNGYZEMWVAWWOB-UHFFFAOYSA-L	InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/p-2	C40H42N12O10S2	[H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O	914.96836	2,2'-ethene-1,2-diylbis[5-({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate]		chebi:22713		formula	C40H42N12O10S2
chebi:57293				(+)-bornyl diphosphate(3-)		(2S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl diphosphate	311.18530	[H][C@@]1(CC2CCC1(C)C2(C)C)OP([O-])(=O)OP([O-])([O-])=O	(2S)-bornyl diphosphate	InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/t7?,8-,10?/m0/s1	C10H17O7P2	VZPAJODTZAAANV-ZCUBBSJVSA-K				formula	C10H17O7P2
chebi:125198				(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxo-3-oxazolidinyl)phenyl]methyl]-2-spiro[indole-3,2'-oxolane]one		C[C@H]1[C@@H]([C@H](O[C@@]12C3=CC=CC=C3N(C2=O)CC4=CC(=CC=C4)N5CCOC5=O)CCO)[Si](C)(C)C6=CC=C(C=C6)OC	InChI=1S/C33H38N2O6Si/c1-22-30(42(3,4)26-14-12-25(39-2)13-15-26)29(16-18-36)41-33(22)27-10-5-6-11-28(27)35(31(33)37)21-23-8-7-9-24(20-23)34-17-19-40-32(34)38/h5-15,20,22,29-30,36H,16-19,21H2,1-4H3/t22-,29+,30-,33+/m0/s1	586.751	BPDQNGFFENWBGP-NKVIQRDJSA-N	C33H38N2O6Si				lincs	LSM-36665;	;formula	C33H38N2O6Si
chebi:99541				2-[(1S,3S,4aR,9aS)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		InChI=1S/C28H36N4O5/c33-18-25-27-23(16-21(36-25)17-26(34)29-11-14-32-12-5-2-6-13-32)22-15-20(9-10-24(22)37-27)31-28(35)30-19-7-3-1-4-8-19/h1,3-4,7-10,15,21,23,25,27,33H,2,5-6,11-14,16-18H2,(H,29,34)(H2,30,31,35)/t21-,23+,25-,27-/m0/s1	VIZOEWJOWGMLTK-HFFYFMGZSA-N	508.610	C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5	C28H36N4O5				lincs	LSM-10920;	;formula	C28H36N4O5
chebi:18232		chebi:12934	chebi:4137	chebi:20953		D-galactosamine 6-phosphate		XHMJOUIAFHJHBW-GASJEMHNSA-N	259.15106	C6H14NO8P	2-amino-2-deoxy-6-O-phosphono-D-galactopyranose	D-Galactosamine 6-phosphate	N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O	2-amino-2-deoxy-D-galactopyranose 6-(dihydrogen phosphate)	InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1				pmid	16630633	8054717	3102459	15133084;	;kegg	C06377;	;metacyc	D-GALACTOSAMINE-6-PHOSPHATE;	;formula	C6H14NO8P;	;reaxys	4143677
chebi:124103				N-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C28H44N4O5/c1-20-16-32(21(2)19-33)28(35)15-23-14-24(29-27(34)8-9-31-10-12-36-13-11-31)6-7-25(23)37-26(20)18-30(3)17-22-4-5-22/h6-7,14,20-22,26,33H,4-5,8-13,15-19H2,1-3H3,(H,29,34)/t20-,21-,26-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO	IFEBRFLUWXZZQL-IPVFLDMMSA-N	C28H44N4O5	516.674				lincs	LSM-35545;	;formula	C28H44N4O5
chebi:113253				4-methyl-2-nitro-6-[(1,2,4-triazol-4-ylamino)methylidene]-1-cyclohexa-2,4-dienone		C10H9N5O3	CC1=CC(=CNN2C=NN=C2)C(=O)C(=C1)[N+](=O)[O-]	InChI=1S/C10H9N5O3/c1-7-2-8(4-13-14-5-11-12-6-14)10(16)9(3-7)15(17)18/h2-6,13H,1H3	VDNFIUVWMAUPOP-UHFFFAOYSA-N	247.211				lincs	LSM-24664;	;formula	C10H9N5O3
chebi:101556				N-[(1S,3S,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		AAXDVORIQTTZBB-BQGAEBSMSA-N	C29H29N3O5	499.559	InChI=1S/C29H29N3O5/c33-17-26-28-24(13-22(36-26)14-27(34)32-11-9-18-4-1-2-5-20(18)16-32)23-12-21(7-8-25(23)37-28)31-29(35)19-6-3-10-30-15-19/h1-8,10,12,15,22,24,26,28,33H,9,11,13-14,16-17H2,(H,31,35)/t22-,24+,26-,28-/m0/s1	C1CN(CC2=CC=CC=C21)C(=O)C[C@@H]3C[C@H]4[C@@H]([C@@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)C6=CN=CC=C6				lincs	LSM-12919;	;formula	C29H29N3O5
chebi:97815				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide		OCHDOPTVTSINTO-GPMSIDNRSA-N	419.472	InChI=1S/C21H29N3O6/c1-23-6-8-24(9-7-23)20(26)11-15-3-4-16(19(12-25)30-15)22-21(27)14-2-5-17-18(10-14)29-13-28-17/h2,5,10,15-16,19,25H,3-4,6-9,11-13H2,1H3,(H,22,27)/t15-,16-,19-/m1/s1	C21H29N3O6	CN1CCN(CC1)C(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=CC4=C(C=C3)OCO4				lincs	LSM-9194;	;formula	C21H29N3O6
chebi:119529				(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-2-[[methyl(propyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		415.570	RJPYWVJCIKXYIX-KNKQGSTJSA-N	C24H37N3O3	CCCN(C)C[C@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CCC(C)C)[C@H](C)CO)C	InChI=1S/C24H37N3O3/c1-7-11-26(6)15-22-18(4)14-27(19(5)16-28)24(29)21-12-20(10-8-9-17(2)3)13-25-23(21)30-22/h12-13,17-19,22,28H,7,9,11,14-16H2,1-6H3/t18-,19-,22+/m1/s1		chebi:35618		lincs	LSM-30976;	;formula	C24H37N3O3
chebi:74855				Thr-Gln		Threoninyl-Glutamine	InChI=1S/C9H17N3O5/c1-4(13)7(11)8(15)12-5(9(16)17)2-3-6(10)14/h4-5,7,13H,2-3,11H2,1H3,(H2,10,14)(H,12,15)(H,16,17)/t4-,5+,7+/m1/s1	247.24840	C9H17N3O5	TQ	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O	BWUHENPAEMNGQJ-ZDLURKLDSA-N	threonylglutamine	L-Thr-L-Gln	L-threonyl-L-glutamine		chebi:46761		hmdb	HMDB29059;	;formula	C9H17N3O5
chebi:130007				(6S,7S,8S)-8-(hydroxymethyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4	RZJWPJAQJJGICA-GGPKGHCWSA-N	InChI=1S/C20H19N3O2/c24-13-18-20(17-11-22-12-19(25)23(17)18)16-7-5-14(6-8-16)3-4-15-2-1-9-21-10-15/h1-2,5-10,17-18,20,22,24H,11-13H2/t17-,18-,20+/m1/s1	333.385	C20H19N3O2				lincs	LSM-41558;	;formula	C20H19N3O2
chebi:67733				Hippolide B		InChI=1S/C26H39NO4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21-15-16-23(31-26(21)30-5)22-17-24(28)27-25(22)29/h9,11,13,15,22-23,26H,6-8,10,12,14,16-17H2,1-5H3,(H,27,28,29)/b19-11+,20-13+/t22-,23+,26-/m0/s1	[H][C@@]1(CC=C(CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H](OC)O1)[C@]1([H])CC(=O)NC1=O	429.59220	JCZZVHJOSFEULF-UTNVMCOPSA-N	(3S)-3-[(2R,6S)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]pyrrolidine-2,5-dione	C26H39NO4				pmid	21548579;	;formula	C26H39NO4
chebi:87814				beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-alpha-D-(1->2)-Manp		[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(C)=O)O)NC(C)=O)O	InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)13(30)9(4-26)37-21(11)39-18-10(5-27)38-22(12(16(18)33)24-7(2)29)40-19-17(34)14(31)8(3-25)36-20(19)35/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14-,15-,16-,17+,18-,19+,20+,21+,22+/m1/s1	beta-D-GalNAc-(1->4)-beta-D-GlcNAc-alpha-D-(1->2)-Man	GalNAcbeta1-4GlcNAcbeta1-2Manalpha	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranose	N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose	586.542	C22H38N2O16	GalNAcb1-4GlcNAcb1-2Mana	UYGRYXWJTJIXNK-JLWXWQNNSA-N				pmid	25568069;	;formula	C22H38N2O16
chebi:51287				tetracene-5,12-dione		258.27080	naphthacene-6,11-quinone	5,12-naphthacenequinone	C18H10O2	LZPBKINTWROMEA-UHFFFAOYSA-N	tetracene-5,12-dione	InChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-10-12-6-2-1-5-11(12)9-15(16)17/h1-10H	5,12-tetracenequinone	naphthacene-5,12-dione	O=C1c2ccccc2C(=O)c2cc3ccccc3cc12	tetracenemonoquinone	5,12-naphthacenedione		chebi:51288		cas	1090-13-7;	;beilstein	1880180;	;gmelin	467116;	;formula	C18H10O2
chebi:117086				4-[[[2-(1-azepanyl)ethyl-(2-furanylmethyl)amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester		JAACPTLVSQHMPO-UHFFFAOYSA-N	InChI=1S/C23H31N3O3S/c1-2-28-22(27)19-9-11-20(12-10-19)24-23(30)26(18-21-8-7-17-29-21)16-15-25-13-5-3-4-6-14-25/h7-12,17H,2-6,13-16,18H2,1H3,(H,24,30)	C23H31N3O3S	CCOC(=O)C1=CC=C(C=C1)NC(=S)N(CCN2CCCCCC2)CC3=CC=CO3	429.577		chebi:36054		lincs	LSM-28533;	;formula	C23H31N3O3S
chebi:51209		chebi:44		pseudoephedrine		2-(Methylamino)-1-phenyl-1-propanol	pseudoephedrine	(+)-threo-Ephedrine	(1S,2S)-(+)-Pseudoephedrine	Psi-ephedrine	(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol	(+) threo-2-(methylamino)-1-phenyl-1-propanol	pseudoefedrina	psi-ephedrine	(+)-(1S,2S)-Pseudoephedrine	(+)-psi-Ephedrine	Pseudoephedrine D-form	CN[C@@H](C)[C@@H](O)c1ccccc1	InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1	L-(+)-Pseudoephedrine	Pseudoephedrine	Psi-ephedrin	165.23224	C10H15NO	(+)-Pseudoephedrine	trans-Ephedrine	(1S,2S)-Pseudoephedrine	KWGRBVOPPLSCSI-WCBMZHEXSA-N	d-psi-2-Methylamino-1-phenyl-1-propanol	Isoephedrine	L(+)-psi-Ephedrine	pseudoephedrinum	d-Isoephedrine	d-Pseudoephedrine	d-psi-Ephedrine		chebi:25990	chebi:35681		wikipedia	Pseudoephedrine;	;lincs	LSM-1633;	;kegg	C02765	D08449;	;formula	C10H15NO;	;beilstein	2414132;	;metacyc	CPD-9954;	;knapsack	C00031097;	;pmid	11153535	15532139	26708626	17316256	16965375	26888635	12199969	16531903	16410207	27179610	17230461	26762956	27168748;	;cas	90-82-4;	;hmdb	HMDB01943;	;drugbank	DB00852;	;reaxys	2414132
chebi:127480				N-[[(2R,3S,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-2-pyridinecarboxamide		CN(C[C@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3)C(=O)C4=CC=CC=N4	JVSLUPVXAKPAAQ-HBMCJLEFSA-N	C23H27N3O3	InChI=1S/C23H27N3O3/c1-25(23(29)18-12-5-6-13-24-18)14-19-21(16-8-3-2-4-9-16)20(15-27)26(19)22(28)17-10-7-11-17/h2-6,8-9,12-13,17,19-21,27H,7,10-11,14-15H2,1H3/t19-,20+,21-/m0/s1	393.480				lincs	LSM-39038;	;formula	C23H27N3O3
chebi:120622				1-butyl-3-[[2-furanyl(oxo)methyl]amino]thiourea		NOOUPGABZCUYOG-UHFFFAOYSA-N	241.311	InChI=1S/C10H15N3O2S/c1-2-3-6-11-10(16)13-12-9(14)8-5-4-7-15-8/h4-5,7H,2-3,6H2,1H3,(H,12,14)(H2,11,13,16)	C10H15N3O2S	CCCCNC(=S)NNC(=O)C1=CC=CO1		chebi:36055		lincs	LSM-32064;	;formula	C10H15N3O2S
chebi:84566				1-heptadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine		PC(17:0/18:2(9Z,12Z))	(2R)-3-(heptadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	1-margaroyl-2-linoleoyl-GPC	InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,41H,6-13,15,17-19,21,23-40H2,1-5H3/b16-14-,22-20-/t41-/m1/s1	772.088	1-heptadecanoyl-2-linoleoyl-sn-glycero-3-phosphocholine	1-margaroyl-2-linoleoyl-GPC (17:0/18:2)	1-margaroyl-2-linoleoyl-sn-glycero-3-phosphocholine	O([C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\\C/C=C\\CCCCC	PC(17:0/18:2)	C43H82NO8P	GPC (17:0/18:2)	ZSKWZJYUVZYDQU-WESJWMGVSA-N		chebi:85766		formula	C43H82NO8P;	;lipid_maps_instance	LMGP01011505
chebi:98959				LSM-10338		InChI=1S/C31H34F3N3O4/c1-20-16-37(21(2)18-38)29(39)25-13-7-6-12-24(25)23-11-5-4-10-22(23)19-41-28(20)17-36(3)30(40)35-27-15-9-8-14-26(27)31(32,33)34/h4-15,20-21,28,38H,16-19H2,1-3H3,(H,35,40)/t20-,21-,28+/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=CC=C4C(F)(F)F)[C@@H](C)CO	AAENOGRDWGDRJO-YHGPEZAFSA-N	569.616	C31H34F3N3O4				lincs	LSM-10338;	;formula	C31H34F3N3O4
chebi:76421				(2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA(4-)		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	2trans,11cis,14cis,17cis,20cis-hexacosapentaenoyl-CoA(4-)	C47H72N7O17P3S	1132.09800	(2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-coenzyme A(4-)	InChI=1S/C47H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h8-9,11-12,14-15,17-18,26-27,34-36,40-42,46,57-58H,4-7,10,13,16,19-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/b9-8-,12-11-,15-14-,18-17-,27-26+/t36-,40-,41-,42+,46-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,11Z,14Z,17Z,20Z)-hexacosa-2,11,14,17,20-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	KUHKGOMDGCAMJH-WJKIVSLESA-J	(2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA		chebi:58856		formula	C47H72N7O17P3S
chebi:80675				N-Formyldemecolcine		InChI=1S/C22H25NO6/c1-23(12-24)16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-12,16H,6,8H2,1-5H3/t16-/m0/s1	COc1cc2CC[C@H](N(C)C=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC	HTWMEJLBEVTMMZ-INIZCTEOSA-N	C22H25NO6	399.43700		chebi:22160		cas	14686-61-4;	;kegg	C16710;	;formula	C22H25NO6
chebi:81122				(-)-Deltoin		328.35910	C19H20O5	C\\C=C(/C)C(=O)OC(C)(C)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1	InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)16-9-13-8-12-6-7-17(20)23-14(12)10-15(13)22-16/h5-8,10,16H,9H2,1-4H3/b11-5+/t16-/m0/s1	HHNCJFKRMZDTHW-WQRDJFRPSA-N				cas	19662-71-6;	;kegg	C17482;	;formula	C19H20O5
chebi:69988				Mammea B/BA		CCCc1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12	Mammein	LYJWLIYDNZREPC-UHFFFAOYSA-N	InChI=1S/C22H28O5/c1-6-7-14-11-17(24)27-22-18(14)20(25)15(9-8-12(2)3)21(26)19(22)16(23)10-13(4)5/h8,11,13,25-26H,6-7,9-10H2,1-5H3	372.45470	C22H28O5	4-n-Propyl-5,7-dihydroxy-6-isopentenyl-8-isovalerylcoumarin				cas	521-38-0;	;pmid	21214226;	;formula	C22H28O5
chebi:85334				N,1-dipalmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-)		C55H103NO9P	N,1-dihexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine(1-)	FYGZHQXBEOHSAS-WGAYFDSDSA-M	2-(hexadecanoylamino)ethyl (2R)-3-(hexadecanoyloxy)-2-{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}propyl phosphate	1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(N-hexadecanoyl)-ethanolamine	953.38190	InChI=1S/C55H104NO9P/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-55(59)65-52(50-62-54(58)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)51-64-66(60,61)63-49-48-56-53(57)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19,25-26,52H,4-15,17-18,20-24,27-51H2,1-3H3,(H,56,57)(H,60,61)/p-1/b19-16-,26-25-/t52-/m1/s1	CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC		chebi:62537		pmid	14634025;	;formula	C55H103NO9P
chebi:126307				N-[(3R,9S,10R)-9-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		642.870	InChI=1S/C36H58N4O6/c1-25-22-40(26(2)24-41)35(43)31-21-30(37-34(42)28-14-7-5-8-15-28)18-19-32(31)46-27(3)13-11-12-20-45-33(25)23-39(4)36(44)38-29-16-9-6-10-17-29/h18-19,21,25-29,33,41H,5-17,20,22-24H2,1-4H3,(H,37,42)(H,38,44)/t25-,26+,27-,33-/m1/s1	C36H58N4O6	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4CCCCC4	PJJFGNJDCNNRAD-GLPSKGHJSA-N		chebi:24995		lincs	LSM-37873;	;formula	C36H58N4O6
chebi:60262				1-sn-phosphatidylethanolamine		D-3-phosphatidylethanolamines	L-1-phosphatidylethanolamine	D-1,2-diacylglycero-3-phosphoethanolamines	D-3-phosphatidylethanolamine	L-2,3-diacylglycero-1-phosphoethanolamines	3-D-phosphatidylethanolamines	3-D-phosphatidylethanolamine	(2S)-1,2-diacylglycero-3-phosphoethanolamines	C7H12NO8PR2	1-sn-phosphatidylethanolamines	1-L-phosphatidylethanolamine	NCCOP(O)(=O)OC[C@H](COC([*])=O)OC([*])=O	L-1-phosphatidylethanolamines	269.14580	L-2,3-diacylglycero-1-phosphoethanolamine	D-1,2-diacylglycero-3-phosphoethanolamine	(2S)-1,2-diacylglycero-3-phosphoethanolamine	1-L-phosphatidylethanolamines		chebi:16038		pmid	16341241	19014349	10432300;	;formula	C7H12NO8PR2
chebi:78720				tetramethylrhodamine ethyl ester perchlorate		TMRE perchlorate	NBAOBNBFGNQAEJ-UHFFFAOYSA-M	514.95500	[O-][Cl](=O)(=O)=O.CCOC(=O)c1ccccc1-c1c2ccc(cc2oc2cc(ccc12)=[N+](C)C)N(C)C	C26H27ClN2O7	InChI=1S/C26H27N2O3.ClHO4/c1-6-30-26(29)20-10-8-7-9-19(20)25-21-13-11-17(27(2)3)15-23(21)31-24-16-18(28(4)5)12-14-22(24)25;2-1(3,4)5/h7-16H,6H2,1-5H3;(H,2,3,4,5)/q+1;/p-1				pmid	61256133	16256133;	;formula	C26H27ClN2O7;	;reaxys	8180460
chebi:24688				monohydroxycinnamic acid		monohydroxycinnamic acids		chebi:24689		formula	
chebi:6802		chebi:90684		metformin hydrochloride		1,1-Dimethylbiguanide monohydrochloride	C4H12ClN5	Metformin monohydrochloride	N,N-dimethylimidodicarbonimidic diamide hydrochloride	Dimethylbiguanide hydrochloride	NC(=N)NC(=N)N(C)C.Cl	N1,N1-Dimethylbiguanide	N,N-Dimethylbiguanide hydrochloride	OETHQSJEHLVLGH-UHFFFAOYSA-N	Glucophage	InChI=1S/C4H11N5.ClH/c1-9(2)4(7)8-3(5)6;/h1-2H3,(H5,5,6,7,8);1H	1,1-Dimethylbiguanide hydrochloride	165.625	Metiguanide monohydrochloride	Metformin HCl				wikipedia	Metformin;	;kegg	D00944;	;formula	C4H12ClN5;	;cas	1115-70-4;	;drugbank	DB00331;	;reaxys	3626131;	;pmid	25463179	25281145	26373206	25978011	25935176	25720824	24621340	26394019	26454593
chebi:35834				tetraarsenic		tetrahedro-tetraarsenic	UYVQXFOBKTWZCW-UHFFFAOYSA-N	As4	299.68640	InChI=1S/As4/c1-2-3(1)4(1)2	[As]12[As]3[As]1[As]23	[Td-(13)-Delta(4)-closo]tetraarsenic	tetraarsenic	arsenic tetramer		chebi:35833		cas	12187-08-5;	;gmelin	141670	1962;	;formula	As4
chebi:60350				alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-OAll		alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->OAll)	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OCC=C)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO	SHRGTIVLJDYHDH-RCNNKATQSA-N	InChI=1S/C27H42O22/c1-2-3-44-26(23(40)41)6-15(18(37)20(48-26)13(33)8-29)46-27(24(42)43)5-11(31)17(36)21(49-27)14(34)9-45-25(22(38)39)4-10(30)16(35)19(47-25)12(32)7-28/h2,10-21,28-37H,1,3-9H2,(H,38,39)(H,40,41)(H,42,43)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,25-,26-,27-/m1/s1	allyl 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	C27H42O22	718.60920				pmid	14625588;	;formula	C27H42O22
chebi:128966				1-[(2R,3R)-1-(cyclopropylmethyl)-3-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-1,6-diazaspiro[3.3]heptan-6-yl]-1-propanone		InChI=1S/C25H29FN2O2/c1-2-23(30)27-15-25(16-27)24(22(14-29)28(25)13-17-6-7-17)19-10-8-18(9-11-19)20-4-3-5-21(26)12-20/h3-5,8-12,17,22,24,29H,2,6-7,13-16H2,1H3/t22-,24+/m0/s1	MMVJOWJTRVCHLX-LADGPHEKSA-N	408.509	C25H29FN2O2	CCC(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3CC3)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F				lincs	LSM-40518;	;formula	C25H29FN2O2
chebi:79827				6-Azaequilenin		ZILLMCAMVOVMQM-YOEHRIQHSA-N	C[C@]12CCc3c(cnc4cc(O)ccc34)[C@@H]1CCC2=O	InChI=1S/C17H17NO2/c1-17-7-6-11-12-3-2-10(19)8-15(12)18-9-13(11)14(17)4-5-16(17)20/h2-3,8-9,14,19H,4-7H2,1H3/t14-,17-/m0/s1	C17H17NO2	267.32240	3-Hydroxy-6-azaestra-1,3,5(10),6,8-pentaen-17-one		chebi:35789		kegg	C15325;	;formula	C17H17NO2
chebi:105615				N-[[1,3-dioxo-2-(phenylmethyl)-7,7a-dihydro-3aH-octahydro-1H-4,7-epoxyisoindol-4-yl]methyl]-4-methoxybenzamide		C24H22N2O5	InChI=1S/C24H22N2O5/c1-30-17-9-7-16(8-10-17)21(27)25-14-24-12-11-18(31-24)19-20(24)23(29)26(22(19)28)13-15-5-3-2-4-6-15/h2-12,18-20H,13-14H2,1H3,(H,25,27)	FIWVFKGPAZUXEL-UHFFFAOYSA-N	418.443	COC1=CC=C(C=C1)C(=O)NCC23C=CC(O2)C4C3C(=O)N(C4=O)CC5=CC=CC=C5				lincs	LSM-16978;	;formula	C24H22N2O5
chebi:115319				4-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		455.548	InChI=1S/C25H33N3O5/c1-16-13-26-17(2)15-33-22-12-19(27-24(29)18-6-9-20(31-4)10-7-18)8-11-21(22)25(30)28(3)14-23(16)32-5/h6-12,16-17,23,26H,13-15H2,1-5H3,(H,27,29)/t16-,17+,23-/m0/s1	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C	C25H33N3O5	WEWHHSRLSBIWPH-MFEFFIJZSA-N		chebi:24995		lincs	LSM-26776;	;formula	C25H33N3O5
chebi:79694				17-Methyl-5alpha-androst-2-ene-1alpha,17beta-diol		InChI=1S/C20H32O2/c1-18-11-9-16-14(15(18)10-12-19(18,2)22)8-7-13-5-4-6-17(21)20(13,16)3/h4,6,13-17,21-22H,5,7-12H2,1-3H3/t13-,14+,15+,16+,17+,18+,19+,20+/m1/s1	C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C	C20H32O2	SJDLTXFILISTBP-DVEALZNXSA-N	304.46690				kegg	C15176;	;formula	C20H32O2
chebi:34434				4-Propylphenol		KLSLBUSXWBJMEC-UHFFFAOYSA-N	136.191	CCCc1ccc(O)cc1	C9H12O	4-Propylphenol	InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3				cas	645-56-7;	;kegg	C14311;	;formula	C9H12O
chebi:66205				ternstroside C		2-(3,4-dihydroxyphenyl)ethyl 3-O-(3,4-dihydroxyphenylethanoyl)-beta-D-glucopyranoside	OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](OC(=O)Cc2ccc(O)c(O)c2)[C@@H]1O	FLSBWXVHDVCNEZ-OHLDOZIISA-N	466.43520	2-(3,4-dihydroxyphenyl)ethyl 3-O-[(3,4-dihydroxyphenyl)acetyl]-beta-D-glucopyranoside	C22H26O11	InChI=1S/C22H26O11/c23-10-17-19(29)21(33-18(28)9-12-2-4-14(25)16(27)8-12)20(30)22(32-17)31-6-5-11-1-3-13(24)15(26)7-11/h1-4,7-8,17,19-27,29-30H,5-6,9-10H2/t17-,19-,20-,21+,22-/m1/s1		chebi:33308	chebi:22798		reaxys	18608190;	;formula	C22H26O11;	;pmid	17067150
chebi:70020				(2S)-5,7,3',5'-tetrahydroxy-8-[3'',8''-dimethylocta-2''(E),7''-dienyl]flavonone		424.48620	CC(C)=CCC\\C(C)=C\\Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1cc(O)cc(O)c1	(2S)-2-(3,5-dihydroxyphenyl)-8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one	InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-19-20(28)12-21(29)24-22(30)13-23(31-25(19)24)16-9-17(26)11-18(27)10-16/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+/t23-/m0/s1	CUAHQWHCZQIDAM-KETROQBRSA-N	C25H28O6		chebi:48024	chebi:38742		pmid	21275386;	;formula	C25H28O6;	;reaxys	21312877
chebi:15837		chebi:11855	chebi:43359	chebi:1597	chebi:20125		isoamylol		Isopentyl alcohol	InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3	isopentanol	isoamylol	Iso-amylalkohol	CC(C)CCO	primary isoamyl alcohol	alcool isoamylique	1-HYDROXY-3-METHYLBUTANE	Isopentylalkohol	3-Methylbutanol	3-methyl-1-butanol	88.14818	isobutylcarbinol	2-methyl-4-butanol	3-methylbutan-1-ol	Isoamyl alcohol	i-amyl alcohol	PHTQWCKDNZKARW-UHFFFAOYSA-N	isopentan-1-ol	C5H12O		chebi:50584	chebi:15734		cas	123-51-3;	;pdbechem	IP3;	;kegg	C07328;	;hmdb	HMDB06007;	;gmelin	49460;	;formula	C5H12O;	;beilstein	1718835;	;drugbank	DB02296;	;pmid	24767042	24487533	24804072	23698045	24862930;	;ymdb	YMDB00570;	;reaxys	1718835
chebi:105834				2,4-dimethyl-6-oxo-3-pyrancarboxylic acid (3-nitrophenyl)methyl ester		303.267	C15H13NO6	InChI=1S/C15H13NO6/c1-9-6-13(17)22-10(2)14(9)15(18)21-8-11-4-3-5-12(7-11)16(19)20/h3-7H,8H2,1-2H3	CC1=CC(=O)OC(=C1C(=O)OCC2=CC(=CC=C2)[N+](=O)[O-])C	MOAHRJZJGJYJFO-UHFFFAOYSA-N		chebi:33308		lincs	LSM-17195;	;formula	C15H13NO6
chebi:105840				1-[[2-(2,4-dichlorophenoxy)-1-oxoethyl]amino]-3-(4-fluorophenyl)thiourea		C15H12Cl2FN3O2S	388.246	InChI=1S/C15H12Cl2FN3O2S/c16-9-1-6-13(12(17)7-9)23-8-14(22)20-21-15(24)19-11-4-2-10(18)3-5-11/h1-7H,8H2,(H,20,22)(H2,19,21,24)	C1=CC(=CC=C1NC(=S)NNC(=O)COC2=C(C=C(C=C2)Cl)Cl)F	LCJAIHVROUAWEW-UHFFFAOYSA-N		chebi:23697		lincs	LSM-17201;	;formula	C15H12Cl2FN3O2S
chebi:118250				[(2R,3R,6S)-3-amino-6-[2-(4-cyclohexyl-1-triazolyl)ethyl]-2-oxanyl]methanol		InChI=1S/C16H28N4O2/c17-14-7-6-13(22-16(14)11-21)8-9-20-10-15(18-19-20)12-4-2-1-3-5-12/h10,12-14,16,21H,1-9,11,17H2/t13-,14+,16-/m0/s1	C1CCC(CC1)C2=CN(N=N2)CC[C@@H]3CC[C@H]([C@@H](O3)CO)N	YDEHNJGPJPHMHH-LZWOXQAQSA-N	308.420	C16H28N4O2				lincs	LSM-29699;	;formula	C16H28N4O2
chebi:64899				[(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetic acid		C10H16O3	[(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl]acetic acid	InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h7,11H,4-5H2,1-3H3,(H,12,13)/t7-/m0/s1	CC1=C(O)C[C@@H](CC(O)=O)C1(C)C	184.23220	URJCZGFYOSRITQ-ZETCQYMHSA-N		chebi:33823	chebi:37125		metacyc	CPD-14305;	;formula	C10H16O3;	;pmid	11278926
chebi:16485		chebi:11343	chebi:795	chebi:19177	chebi:57789		18-hydroxycorticosterone		HFSXHZZDNDGLQN-ZVIOFETBSA-N	11beta,18,21-trihydroxypregn-4-ene-3,20-dione	InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1	362.45990	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(CO)[C@H](CC[C@@]21[H])C(=O)CO	C21H30O5	18-Hydroxycorticosterone	18-hydroxycorticosterone		chebi:36885	chebi:47788		wikipedia	18-Hydroxycorticosterone;	;kegg	C01124;	;hmdb	HMDB00319;	;formula	C21H30O5;	;lipid_maps_instance	LMST02030091;	;cas	561-65-9;	;metacyc	18-HYDROXYCORTICOSTERONE;	;pmid	22238407	12505784;	;reaxys	5621578
chebi:96249				(8S,9R)-9-[(dimethylamino)methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		WAHUPRWPWKVPJH-LZWOXQAQSA-N	InChI=1S/C17H31N5O3/c1-13-8-22(14(2)11-23)17(24)6-5-7-21-9-15(18-19-21)12-25-16(13)10-20(3)4/h9,13-14,16,23H,5-8,10-12H2,1-4H3/t13-,14+,16-/m0/s1	353.460	C17H31N5O3	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-7628;	;formula	C17H31N5O3
chebi:95346				3-[4-(p-chlorophenyl)cyclohexyl]-4-hydroxy-1,2-naphthoquinone		C22H19ClO3	BSJMWHQBCZFXBR-UHFFFAOYSA-N	3-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxynaphthalene-1,2-dione	InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,24H,5-8H2	C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O	366.838		chebi:132156		lincs	LSM-6718;	;formula	C22H19ClO3
chebi:103102				LSM-14447		468.586	JTQSYHMCCHKQKK-RLSLOFABSA-N	InChI=1S/C27H36N2O5/c1-18(2)34-27(32)28(5)15-25-19(3)14-29(20(4)16-30)26(31)24-13-9-8-12-23(24)22-11-7-6-10-21(22)17-33-25/h6-13,18-20,25,30H,14-17H2,1-5H3/t19-,20-,25-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC(C)C)[C@@H](C)CO	C27H36N2O5				lincs	LSM-14447;	;formula	C27H36N2O5
chebi:74382				phosphatidylinositol 44:1(1-)		PI 44:1	phosphatidylinositol(44:1)	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	C53H100O13P	975.6901073	PI(44:1)		chebi:57880		formula	C53H100O13P
chebi:6211				L-djenkolic acid		S,S'-methylenebis(cysteine)	(2R,2'R)-3,3'-(methylenedisulfanediyl)bis(2-aminopropanoic acid)	3,3'-(Methylenedithio)dialanine	InChI=1S/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1	3,3'-Methylenedithiobis(2-aminopropanoic acid)	254.32700	L-Cysteine thioacetal of formaldehyde	C7H14N2O4S2	Djenkolic acid	N[C@@H](CSCSC[C@H](N)C(O)=O)C(O)=O	beta,beta'-Methylenedithiodialanine	S,S'-methylene-bis-L-cysteine	JMQMNWIBUCGUDO-WHFBIAKZSA-N		chebi:59794	chebi:83822		wikipedia	Djenkolic_acid;	;kegg	C08275;	;formula	C7H14N2O4S2;	;cas	498-59-9;	;pmid	21744354	5669915	10555201	15435518	20291097	15672672	34890	24790471;	;knapsack	C00001356;	;reaxys	1713584
chebi:130006				N-[(2S,3R)-2-[[(3,5-dimethyl-4-isoxazolyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		NBSWDDYYSVSJDY-XCGNWRKASA-N	C26H32N6O7S	InChI=1S/C26H32N6O7S/c1-15-12-32(16(2)14-33)26(35)19-7-6-8-20(29-25(34)21-11-27-9-10-28-21)23(19)38-22(15)13-31(5)40(36,37)24-17(3)30-39-18(24)4/h6-11,15-16,22,33H,12-14H2,1-5H3,(H,29,34)/t15-,16-,22-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)S(=O)(=O)C4=C(ON=C4C)C)[C@H](C)CO	572.635		chebi:37622		lincs	LSM-41557;	;formula	C26H32N6O7S
chebi:40933		chebi:37895	chebi:40924		5alpha-androst-16-en-3alpha-ol		[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C=CC[C@@]34[H])[C@@]1(C)CC[C@@H](O)C2	5alpha-androst-16-en-3alpha-ol	3alpha-Hydroxyandrost-16-ene	androstenol	InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1	KRVXMNNRSSQZJP-PHFHYRSDSA-N	C19H30O	274.44090	(3alpha,5alpha)-Androst-16-en-3-ol	Androst-16-en-3alpha-ol		chebi:35347		cas	1153-51-1;	;drugbank	DB01889;	;lincs	LSM-5400;	;formula	274.44090	C19H30O;	;lipid_maps_instance	LMST02020008
chebi:112078				N-[(5R,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C23H33N3O5/c1-14-11-26(16(3)27)15(2)13-31-20-10-18(24-22(28)17-6-7-17)8-9-19(20)23(29)25(4)12-21(14)30-5/h8-10,14-15,17,21H,6-7,11-13H2,1-5H3,(H,24,28)/t14-,15+,21+/m1/s1	NHANBWHFHPMELO-WIEQDCTASA-N	431.526	C23H33N3O5	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C		chebi:24995		lincs	LSM-23491;	;formula	C23H33N3O5
chebi:94612				N-[4-[[[(2,6-dichloro-3,5-dimethoxyanilino)-oxomethyl]-[6-[4-(4-methyl-1-piperazinyl)anilino]-4-pyrimidinyl]amino]methyl]phenyl]-2-propenamide		691.608	InChI=1S/C34H36Cl2N8O4/c1-5-30(45)40-24-8-6-22(7-9-24)20-44(34(46)41-33-31(35)26(47-3)18-27(48-4)32(33)36)29-19-28(37-21-38-29)39-23-10-12-25(13-11-23)43-16-14-42(2)15-17-43/h5-13,18-19,21H,1,14-17,20H2,2-4H3,(H,40,45)(H,41,46)(H,37,38,39)	SFLKJNSBBVSPFE-UHFFFAOYSA-N	CN1CCN(CC1)C2=CC=C(C=C2)NC3=CC(=NC=N3)N(CC4=CC=C(C=C4)NC(=O)C=C)C(=O)NC5=C(C(=CC(=C5Cl)OC)OC)Cl	C34H36Cl2N8O4				lincs	LSM-5545;	;formula	C34H36Cl2N8O4
chebi:127906				(1R,5S)-N-(2-chlorophenyl)-7-[4-(3-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide		LORDUTPUSGMAQA-VSGJHWFKSA-N	417.931	C25H24ClN3O	CC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4C(=O)NC5=CC=CC=C5Cl	InChI=1S/C25H24ClN3O/c1-16-5-4-6-19(13-16)17-9-11-18(12-10-17)24-22-14-27-15-23(24)29(22)25(30)28-21-8-3-2-7-20(21)26/h2-13,22-24,27H,14-15H2,1H3,(H,28,30)/t22-,23+,24?				lincs	LSM-39462;	;formula	C25H24ClN3O
chebi:118465				N-[2-[(2R,5R,6R)-5-[[(3-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyridin-4-ylacetamide		InChI=1S/C22H27FN4O4/c23-16-2-1-3-17(13-16)26-22(30)27-19-5-4-18(31-20(19)14-28)8-11-25-21(29)12-15-6-9-24-10-7-15/h1-3,6-7,9-10,13,18-20,28H,4-5,8,11-12,14H2,(H,25,29)(H2,26,27,30)/t18-,19-,20+/m1/s1	CAUJNQQMPJLGLW-AQNXPRMDSA-N	430.473	C22H27FN4O4	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)CC2=CC=NC=C2)CO)NC(=O)NC3=CC(=CC=C3)F				lincs	LSM-29914;	;formula	C22H27FN4O4
chebi:71863				phosphatidylethanolamine O-40:3 zwitterion		784.1406	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	PE(O-40:3)	phosphatidylethanolamine(O-40:3)	PE O-40:3	C45H86NO7P		chebi:68488		formula	C45H86NO7P
chebi:96102				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide		InChI=1S/C23H35N5O5S/c1-17-8-5-6-9-22(17)34(31,32)26(4)14-21-18(2)13-27(19(3)15-29)23(30)10-7-11-28-20(16-33-21)12-24-25-28/h5-6,8-9,12,18-19,21,29H,7,10-11,13-16H2,1-4H3/t18-,19+,21+/m0/s1	C23H35N5O5S	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)[C@H](C)CO	493.621	PKTOTAWSKYPRKJ-QKNQBKEWSA-N		chebi:24995		lincs	LSM-7481;	;formula	C23H35N5O5S
chebi:26482				quercetin sulfate		quercetin sulfates	quercetin sulfate		chebi:37840		
chebi:110214				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		C23H28N2O7S	476.545	InChI=1S/C23H28N2O7S/c1-25(2)22(27)12-16-11-19-18-9-14(7-8-20(18)32-23(19)21(13-26)31-16)24-33(28,29)17-6-4-5-15(10-17)30-3/h4-10,16,19,21,23-24,26H,11-13H2,1-3H3/t16-,19-,21-,23+/m1/s1	CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)OC	OLENBHWSUKSNPF-WACMXJRTSA-N		chebi:35358		lincs	LSM-21663;	;formula	C23H28N2O7S
chebi:102799				LSM-14145		InChI=1S/C22H24FN3O6S/c23-15-4-1-2-6-18(15)33(30,31)26-17-12-25-16(5-3-7-19(25)28)21(26)20(14(17)13-27)22(29)24-8-10-32-11-9-24/h1-7,14,17,20-21,27H,8-13H2/t14-,17-,20+,21+/m0/s1	C22H24FN3O6S	477.508	YMYITTQDNPCSPN-JGMDCFHESA-N	C1COCCN1C(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@H]2N3S(=O)(=O)C5=CC=CC=C5F)CO		chebi:35358		lincs	LSM-14145;	;formula	C22H24FN3O6S
chebi:6368				Lampranthin II		C34H34N2O16	Lampranthin II	BRMDRKOAVZEJCS-WPUGSIMNSA-N	InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/t19-,21-,26+,28+,29-,30+,34+/m0/s1	726.639	COc1cc(\\C=C\\C(=O)OC[C@H]2O[C@@H](Oc3cc4C[C@@H](C([O-])=O)\\[N+](=C/C=C5C[C@H](NC(=C\\5)C(O)=O)C(O)=O)c4cc3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O				cas	32074-65-0;	;kegg	C08552;	;knapsack	C00001594;	;formula	C34H34N2O16
chebi:133664				1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine		InChI=1S/C48H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,29,31,35,37,40,43,47H,6-7,9,11-13,15,17-19,21,23-24,27-28,30,32-34,36,38-39,41-42,44-46H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,31-29-,37-35-,43-40-/t47-/m1/s1	1-(1-Enyl-palmitoyl)-2-docosahexaenoyl-sn-glycero-3-phosphocholine	phosphatidylcholine(P-18:0/22:6)	818.159	1-(1-enyl-stearoyl)-2-docosahexaenoyl-GPC	1-[(1Z)-octadecenyl]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine	C48H84NO7P	1-(1-enyl-stearoyl)-2-docosahexaenoyl-GPC (P-18:0/22:6)	TXHZYNSTTCIWMJ-RXSQUPBGSA-N	PC(P-18:0/22:6)	PC(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	(2R)-2-{[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy}-3-{[(1Z)-octadec-1-en-1-yl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	phosphatidylcholine(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	[C@@H](OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(CO/C=C\\CCCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-]	GPC(P-18:0/22:6)		chebi:77286		hmdb	HMDB11229;	;formula	C48H84NO7P;	;lipid_maps_instance	LMGP01030014
chebi:2024				5-acetamidopentanoic acid		TZZSWAXSIGWXOS-UHFFFAOYSA-N	CC(=O)NCCCCC(O)=O	C7H13NO3	5-(acetylamino)pentanoic acid	InChI=1S/C7H13NO3/c1-6(9)8-5-3-2-4-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)	159.18300		chebi:22160		kegg	C03087;	;hmdb	HMDB12175;	;reaxys	1932895;	;formula	C7H13NO3;	;metacyc	5-ACETAMIDOVALERATE
chebi:102560				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-methylsulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(phenylmethyl)acetamide		412.502	CRYMYAPOZVNFQJ-XWTMOSNGSA-N	C19H28N2O6S	CS(=O)(=O)N1C[C@@H](COC[C@@H]2[C@@H]1CC[C@@H](O2)CC(=O)NCC3=CC=CC=C3)O	InChI=1S/C19H28N2O6S/c1-28(24,25)21-11-15(22)12-26-13-18-17(21)8-7-16(27-18)9-19(23)20-10-14-5-3-2-4-6-14/h2-6,15-18,22H,7-13H2,1H3,(H,20,23)/t15-,16+,17-,18+/m0/s1				lincs	LSM-13907;	;formula	C19H28N2O6S
chebi:94446				(1R,5R,6R,7S)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methyl-1-oxopropyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione		C35H52O4	CC(C)C(=O)[C@]12C(=O)C(C(=O)[C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C	InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-28H,12,16-17,19-21H2,1-11H3/t27-,28?,33+,34+,35-/m0/s1	GQRREYKSPJMLAW-KZFONMTISA-N	536.786				lincs	LSM-5158;	;formula	C35H52O4
chebi:24079				formamides				chebi:37622		
chebi:67829				rel-(1R,4S,6aS,7R,9aR)-1-Hydroxy-7-isopropyl-1,4,9a-trimethyl-1,4,5,6,6a,7,8,9,9a,10-decahydro-2H-dicyclopenta[a,d]cycloocten-3-one		NXIQEZUWFNXIFV-YRYMLKIGSA-N	[H][C@@]12CC[C@H](C)C3=C(C[C@@]1(C)CC[C@@H]2C(C)C)[C@](C)(O)CC3=O	InChI=1S/C20H32O2/c1-12(2)14-8-9-19(4)10-16-18(13(3)6-7-15(14)19)17(21)11-20(16,5)22/h12-15,22H,6-11H2,1-5H3/t13-,14+,15-,19+,20+/m0/s1	C20H32O2	304.46690				pmid	21384863;	;formula	C20H32O2
chebi:121100				5-amino-4-(1,3-benzothiazol-6-ylhydrazinylidene)-2-phenyl-3-pyrazolone		InChI=1S/C16H12N6OS/c17-15-14(16(23)22(21-15)11-4-2-1-3-5-11)20-19-10-6-7-12-13(8-10)24-9-18-12/h1-9,19H,(H2,17,21)	C16H12N6OS	C1=CC=C(C=C1)N2C(=O)C(=NNC3=CC4=C(C=C3)N=CS4)C(=N2)N	MZGNHVJYXSOJKJ-UHFFFAOYSA-N	336.373				lincs	LSM-32543;	;formula	C16H12N6OS
chebi:59785				dithioester		dithioesters	[*]C(=S)S[*]	CS2R2	76.14100	dithio ester				formula	CS2R2
chebi:45157				1-[3-(1-\{[5-(2-phenylethyl)pyridin-3-yl]carbonyl\}piperidin-4-yl)phenyl]methanamine		CCLHROFBSWWOQO-UHFFFAOYSA-N	399.52808	C26H29N3O	1-[3-(1-{[5-(2-phenylethyl)pyridin-3-yl]carbonyl}piperidin-4-yl)phenyl]methanamine	InChI=1S/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2	[H]N([H])C([H])([H])c1c([H])c([H])c([H])c(c1[H])C1([H])C([H])([H])C([H])([H])N(C(=O)c2c([H])nc([H])c(c2[H])C([H])([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H]		chebi:25529		pdbechem	PM2;	;formula	C26H29N3O
chebi:113382				4-chloro-N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		FLBHXJCYMARYBO-CSODHUTKSA-N	InChI=1S/C22H32ClN5O5S/c1-16-11-28(17(2)14-29)22(30)5-4-10-27-12-19(24-25-27)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,12,16-17,21,29H,4-5,10-11,13-15H2,1-3H3/t16-,17+,21+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@H](C)CO	514.040	C22H32ClN5O5S		chebi:24995		lincs	LSM-24792;	;formula	C22H32ClN5O5S
chebi:120563				2-[[1-oxo-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]ethyl]amino]benzoic acid methyl ester		InChI=1S/C17H16F3N3O3/c1-26-16(25)10-5-2-3-7-12(10)21-14(24)9-23-13-8-4-6-11(13)15(22-23)17(18,19)20/h2-3,5,7H,4,6,8-9H2,1H3,(H,21,24)	QTVNMBRSHMLISR-UHFFFAOYSA-N	COC(=O)C1=CC=CC=C1NC(=O)CN2C3=C(CCC3)C(=N2)C(F)(F)F	367.323	C17H16F3N3O3		chebi:48470		lincs	LSM-32006;	;formula	C17H16F3N3O3
chebi:57638				GDP-6-deoxy-alpha-D-talose(2-)		LQEBEXMHBLQMDB-UUZHTGJLSA-L	C16H23N5O15P2	GDP-6-deoxy-alpha-D-talose dianion	InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5-,7+,8-,9+,10-,11+,14-,15-/m1/s1	GDP-6-deoxy-alpha-D-talose	guanosine 5'-[3-(6-deoxy-alpha-D-talopyranosyl) diphosphate]	587.32580	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@H]1O				formula	C16H23N5O15P2
chebi:76908				(3R,13Z)-3-hydroxyicosenoyl-CoA		(3R,13Z)-3-hydroxyeicosenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,13Z)-3-hydroxyicos-13-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(R)-3-hydroxy-(13Z)-icosenoyl-coenzyme A	(R)-3-hydroxy-(13Z)-eicosenoyl-coenzyme A	(R)-3-hydroxy-(13Z)-icosenoyl-CoA	MNTYKYKLBOOZFS-ZCOJPPKVSA-N	(3R,13Z)-3-hydroxyeicosenoyl-CoA	C41H72N7O18P3S	1076.03300	InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h9-10,27-30,34-36,40,49,52-53H,4-8,11-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b10-9-/t29-,30-,34-,35-,36+,40-/m1/s1	CCCCCC\\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(R)-3-hydroxy-(13Z)-eicosenoyl-CoA	(3R,13Z)-3-hydroxyicosenoyl-coenzyme A		chebi:15456	chebi:51006	chebi:33184	chebi:85348		formula	C41H72N7O18P3S
chebi:3619				chlormezanone		(+-)-chlormezanone	WEQAYVWKMWHEJO-UHFFFAOYSA-N	2-(p-chlorphenyl)-3-methyl-1,3-perhydrothiazin-4-on-1,1-dioxide	chlormezanonum	InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3	chlormezanone	chlormezanona	2-(p-chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one 1,1-dioxide	C11H12ClNO3S	2-(4-chlorophenyl)-3-methyl-1,3-thiazinan-4-one 1,1-dioxide	CN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O	273.73600	chlormethazanone		chebi:24995		wikipedia	Chlormezanone;	;beilstein	23033;	;lincs	LSM-4356;	;kegg	D00268;	;formula	C11H12ClNO3S;	;patent	GB815203;	;cas	80-77-3;	;drugbank	DB01178;	;reaxys	23033
chebi:48524				3-[2-(2,6-dichlorophenyl)-6-quinolyl]-1-hydroxy-1-methoxypropan-2-yl 2,6-dichlorobenzoate		3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-hydroxy-1-methoxypropan-2-yl 2,6-dichlorobenzoate	COC(O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)OC(=O)c1c(Cl)cccc1Cl	551.24500	InChI=1S/C26H19Cl4NO4/c1-34-25(32)22(35-26(33)24-18(29)6-3-7-19(24)30)13-14-8-10-20-15(12-14)9-11-21(31-20)23-16(27)4-2-5-17(23)28/h2-12,22,25,32H,13H2,1H3	1-{[2-(2,6-dichlorophenyl)-6-quinolinyl]methyl}-2-(methyloxy)-2-oxoethyl 2,6-dichlorobenzoate	C26H19Cl4NO4	ASAAZMYEEXPXTE-UHFFFAOYSA-N		chebi:36054	chebi:5653	chebi:23697		patent	EP1870402;	;formula	C26H19Cl4NO4
chebi:58887				1D-myo-inositol 2-(L-cysteiniumylamino)-2-deoxy-alpha-D-glucopyranoside		1-O-(2-{[(2R)-2-azniumyl-3-sulfanylpropanoyl]amino}-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol	445.46300	C15H29N2O11S	[NH3+][C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/p+1/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+,13-,15+/m0/s1	ZGXSCMBZZVXWGF-BSEFFJTHSA-O				formula	C15H29N2O11S
chebi:53440				2-hydroxypropyl methacrylate		2-Hydroxypropyl 2-methylacrylate	methacrylic acid 2-hydroxypropyl ester	CC(O)COC(=O)C(C)=C	C7H12O3	2-HPMA	VHSHLMUCYSAUQU-UHFFFAOYSA-N	InChI=1S/C7H12O3/c1-5(2)7(9)10-4-6(3)8/h6,8H,1,4H2,2-3H3	2-hydroxy-3-propyl methacrylate	144.16840	2-hydroxypropyl methacrylate	HPMA	2-Hydroxypropylmethacrylate	beta-Hydroxypropyl methacrylate	propylene glycol monomethacrylate	2-hydroxy-n-propyl methacrylate	2HPMA	2-Hydroxypropyl methacrylate	2-Hydroxypropyl 2-methyl-2-propenoate		chebi:51702		beilstein	1752228;	;formula	C7H12O3;	;gmelin	2061103;	;cas	923-26-2;	;patent	US2011123702	RS20100424;	;pmid	21854065	20698861	22891891	23749801	23641345	11284337	6383255	17723396	12022651	6204493	11714252	23336843	12599848	19345409	10444249	22168596;	;reaxys	1752228
chebi:105217				7-methyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-quinolinecarbonitrile		CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C3=NC4=C(C=CC(=C4)C)C=C3C#N	420.529	InChI=1S/C23H24N4O2S/c1-17-5-8-21(9-6-17)30(28,29)27-11-3-10-26(12-13-27)23-20(16-24)15-19-7-4-18(2)14-22(19)25-23/h4-9,14-15H,3,10-13H2,1-2H3	ADZSGAYQELWUNZ-UHFFFAOYSA-N	C23H24N4O2S		chebi:35358		lincs	LSM-16580;	;formula	C23H24N4O2S
chebi:80504				Radium-226		226.02540	[226Ra]	Ra				cas	13982-63-3;	;kegg	C16456;	;formula	Ra
chebi:109273				LSM-20670		InChI=1S/C24H21N3O3/c1-15-7-8-16(2)19(11-15)22(28)20-21(18-6-4-10-26-13-18)27(24(30)23(20)29)14-17-5-3-9-25-12-17/h3-13,20-21H,14H2,1-2H3	C24H21N3O3	399.443	CC1=CC(=C(C=C1)C)C(=O)C2C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CN=CC=C4	CGOGFZVEMXOBMD-UHFFFAOYSA-N		chebi:76224		lincs	LSM-20670;	;formula	C24H21N3O3
chebi:5677				Hernandezine		652.777	FUZMQNZACIFDBL-KYJUHHDHSA-N	COc1ccc2C[C@@H]3N(C)CCc4c(OC)c(OC)c(OC)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34	InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1	Hernandezine	C39H44N2O7				cas	6681-13-6;	;kegg	C09461;	;knapsack	C00001866;	;formula	C39H44N2O7
chebi:124856				(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	C26H35Cl2N3O3	InChI=1S/C26H35Cl2N3O3/c1-17-13-31(18(2)16-32)26(33)12-20-11-21(29(3)4)7-9-24(20)34-25(17)15-30(5)14-19-6-8-22(27)23(28)10-19/h6-11,17-18,25,32H,12-16H2,1-5H3/t17-,18-,25-/m0/s1	HRJWZMGFKMCORO-RPPIVITFSA-N	508.481		chebi:23697		lincs	LSM-36298;	;formula	C26H35Cl2N3O3
chebi:32139				sodium hydrogencarbonate		CHNaO3	84.00660	UIIMBOGNXHQVGW-UHFFFAOYSA-M	NaHCO3	E500	sodium hydrogencarbonate	carbonic acid monosodium salt	sodium hydrogen carbonate	bicarbonate of soda	Natriumhydrogenkarbonat	E-500	baking soda	E 500	Sodium hydrogencarbonate	[Na+].OC([O-])=O	Sodium bicarbonate	sodium acid carbonate	CHO3.Na	InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1				cas	144-55-8;	;wikipedia	Sodium_Bicarbonate;	;kegg	C12603	D01203;	;formula	CHNaO3	CHO3.Na;	;drugbank	DB01390
chebi:45285		chebi:8656	chebi:45281		pyrazinecarboxamide		pyrazine-2-carboxamide	PYRAZINE-2-CARBOXAMIDE	Pyrazinoic acid amide	pyrazinamidum	pyrazine carboxamide	2-pyrazinecarboxamide	123.11282	NC(=O)c1cnccn1	pyrazinamide	IPEHBUMCGVEMRF-UHFFFAOYSA-N	InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)	pyrazinamida	pyrazineamide	pyrazinecarboxamide	2-carbamylpyrazine	Pyrazinamide	C5H5N3O		chebi:29347		wikipedia	Pyrazinamide;	;lincs	LSM-5425;	;kegg	D00144	C01956;	;formula	123.11282	C5H5N3O;	;cas	98-96-4;	;pdbechem	PZA;	;pmid	18517115	14977529	18604033;	;beilstein	112306;	;hmdb	HMDB14483;	;gmelin	279021;	;drugbank	DB00339;	;reaxys	112306
chebi:24301		chebi:31655		glucuronolactone		glucuronolactones		chebi:37431		kegg	D01800;	;formula	
chebi:98712				N-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide		VKCFDPYGFDYBIC-IECBHUPTSA-N	484.602	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@@H](C)[C@H](CN(C)CC2=C(C=CC(=C2)F)F)OC)[C@H](C)CO	InChI=1S/C24H34F2N2O4S/c1-17-6-9-22(10-7-17)33(30,31)28(19(3)16-29)13-18(2)24(32-5)15-27(4)14-20-12-21(25)8-11-23(20)26/h6-12,18-19,24,29H,13-16H2,1-5H3/t18-,19-,24+/m1/s1	C24H34F2N2O4S		chebi:35358		lincs	LSM-10091;	;formula	C24H34F2N2O4S
chebi:77655				perindopril arginine		perindopril L-arginine salt	C25H46N6O7	542.66870	Coversyl	RYCSJJXKEWBUTI-YDYAIEMNSA-N	N[C@@H](CCCNC(N)=N)C(O)=O.CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(O)=O)C(=O)OCC	InChI=1S/C19H32N2O5.C6H14N4O2/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;7-4(5(11)12)2-1-3-10-6(8)9/h12-16,20H,4-11H2,1-3H3,(H,23,24);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t12-,13-,14-,15-,16-;4-/m00/s1				wikipedia	Perindopril;	;formula	C25H46N6O7;	;cas	612548-45-5;	;patent	PT2016051E	NZ570366	IL164424	RS51431	US2009203758	US2013178464	EP2161257;	;pmid	23548425	8637366	22185024	23098541	12362619	17519062	23953042;	;reaxys	19333045
chebi:2997				Batatasin IV		InChI=1S/C15H16O3/c1-18-14-9-11(8-13(16)10-14)6-7-12-4-2-3-5-15(12)17/h2-5,8-10,16-17H,6-7H2,1H3	IUMFLNFLJUUODE-UHFFFAOYSA-N	3-[2-(2-Hydroxyphenyl)ethyl]-5-methoxyphenol	244.286	Batatasin IV	C15H16O3	COc1cc(O)cc(CCc2ccccc2O)c1				cas	60347-67-3;	;kegg	C10247;	;knapsack	C00002871;	;formula	C15H16O3
chebi:60216				DKATIGFEVQEE		N(6)-alpha-aspartyllysylalanylthreonylisoleucylglycylphenylalanyl-alpha-glutamylvalylglutaminyl-alpha-glutamylglutamic acid	C59H92N14O23	PDC peptide	aspartyl-lysyl-alanyl-threonyl-isoleucyl-glycyl-phenylalanyl-glutamyl-valyl-glutaminyl-glutamylglutamic acid	1365.44180	aspartyllysylalanylthreonylisoleucylglycylphenylalanylglutamylvalylglutaminylglutamylglutamic acid	KJKCVENKNGEHDG-JMVBDRBXSA-N	non-lipoated PDC-E2 173-184 peptide	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	InChI=1S/C59H92N14O23/c1-7-29(4)47(72-58(94)48(31(6)74)73-49(85)30(5)64-51(87)34(15-11-12-24-60)66-50(86)33(61)26-45(83)84)56(92)63-27-41(76)65-39(25-32-13-9-8-10-14-32)55(91)68-37(18-22-43(79)80)54(90)71-46(28(2)3)57(93)69-35(16-20-40(62)75)52(88)67-36(17-21-42(77)78)53(89)70-38(59(95)96)19-23-44(81)82/h8-10,13-14,28-31,33-39,46-48,74H,7,11-12,15-27,60-61H2,1-6H3,(H2,62,75)(H,63,92)(H,64,87)(H,65,76)(H,66,86)(H,67,88)(H,68,91)(H,69,93)(H,70,89)(H,71,90)(H,72,94)(H,73,85)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,95,96)/t29-,30-,31+,33-,34-,35-,36-,37-,38-,39-,46-,47-,48-/m0/s1	Asp-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	L-alpha-aspartyl-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid		chebi:15841		pmid	15128836;	;formula	C59H92N14O23
chebi:32738				D-cysteinyl radical		InChI=1S/C3H6NO2S/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1	120.15128	[(2S)-2-amino-2-carboxyethyl]sulfanyl	C3H6NO2S	D-cystein-S-yl	N[C@H](C[S])C(O)=O	D-cysteine thiyl radical	D-cysteine radical	BQXFQDOHKMTBDK-UWTATZPHSA-N	D-cysteine(.)		chebi:32740		formula	C3H6NO2S
chebi:1720				3beta-Hydroxy-5alpha-cholest-7-ene-4alpha-carboxylate		430.664	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O	C28H46O3	InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h9,17-18,20-25,29H,6-8,10-16H2,1-5H3,(H,30,31)/t18-,20-,21+,22+,23+,24+,25+,27-,28-/m1/s1	3beta-Hydroxy-5alpha-cholest-7-ene-4alpha-carboxylate	FXBZYWGMTFSORP-QPCSTCLVSA-N				kegg	C04746;	;formula	C28H46O3
chebi:113907				N-[[(2R,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclobutanecarboxamide		469.549	BTFHKXNDUYKHCV-MFEFFIJZSA-N	C26H32FN3O4	InChI=1S/C26H32FN3O4/c1-16-13-30(17(2)15-31)26(33)22-11-20(19-8-5-9-21(27)10-19)12-28-24(22)34-23(16)14-29(3)25(32)18-6-4-7-18/h5,8-12,16-18,23,31H,4,6-7,13-15H2,1-3H3/t16-,17+,23-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@H]1CN(C)C(=O)C4CCC4)[C@H](C)CO				lincs	LSM-25339;	;formula	C26H32FN3O4
chebi:91574				2-[(4-methylphenyl)thio]-N-(1H-1,2,4-triazol-5-yl)propanamide		262.332	InChI=1S/C12H14N4OS/c1-8-3-5-10(6-4-8)18-9(2)11(17)15-12-13-7-14-16-12/h3-7,9H,1-2H3,(H2,13,14,15,16,17)	BQPRBYLILBRUER-UHFFFAOYSA-N	CC1=CC=C(C=C1)SC(C)C(=O)NC2=NC=NN2	C12H14N4OS				lincs	LSM-1377;	;formula	C12H14N4OS
chebi:28100		chebi:523	chebi:18909		(1->3)-alpha-D-glucan		(C6H10O5)nH2O	(1->3)-alpha-D-glucan	1,3-alpha-D-Glucan	(1->3)-alpha-D-glucopyranan	[alpha-D-Glucosyl-(1,3)]n	[alpha-D-Glucosyl-(1,3)]n+1		chebi:22385		kegg	G10492	C02616;	;formula	(C6H10O5)nH2O
chebi:59476				(20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoic acid		GSDWNFKYFGGJJH-WCWDXBQESA-N	C80H156O5	1198.09160	InChI=1S/C80H156O5/c1-4-6-8-10-12-14-16-18-20-21-22-38-41-45-49-53-57-61-65-69-73-77(80(83)84)78(81)74-70-66-62-58-54-50-46-42-39-36-34-32-30-28-26-24-23-25-27-29-31-33-35-37-40-43-47-51-55-59-63-67-71-75-79(82)85-76(3)72-68-64-60-56-52-48-44-19-17-15-13-11-9-7-5-2/h23-24,76-78,81H,4-22,25-75H2,1-3H3,(H,83,84)/b24-23+	(20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoic acid	CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC\\C=C\\CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC)C(O)=O		chebi:25438		formula	C80H156O5
chebi:110574				1-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		QIMBDCVCKXPNLA-PNLZDCPESA-N	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C	440.536	InChI=1S/C24H32N4O4/c1-16-13-25-17(2)15-32-21-12-19(27-24(30)26-18-8-6-5-7-9-18)10-11-20(21)23(29)28(3)14-22(16)31-4/h5-12,16-17,22,25H,13-15H2,1-4H3,(H2,26,27,30)/t16-,17-,22+/m0/s1	C24H32N4O4		chebi:24995		lincs	LSM-22019;	;formula	C24H32N4O4
chebi:59890				ureidoacrylic acid		InChI=1S/C4H6N2O3/c5-4(9)6-2-1-3(7)8/h1-2H,(H,7,8)(H3,5,6,9)/b2-1-	130.10200	NC(=O)N\\C=C/C(O)=O	(2Z)-3-(carbamoylamino)prop-2-enoic acid	JDSSVQWHYUVDDF-UPHRSURJSA-N	(Z)-3-ureido-2-propenoic acid	C4H6N2O3				formula	C4H6N2O3
chebi:25223				methanesulfonate ester		mesylate ester	95.09800	methanesulfonic acid esters	CS(=O)(=O)O[*]	CH3O3S	mesylate esters		chebi:83347		formula	CH3O3S
chebi:132393				forrestine		867.847	C43H49NO18	InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(60-38(51)27-14-11-10-12-15-27)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(56-23(4)46)29-33(57-24(5)47)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3/t20?,21?,29-,31-,32+,33-,34+,35-,36+,40+,41+,42-,43+/m1/s1	C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C=5C=CC=CC5)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C(C1C)N=CC=C6)=O)(C)O4)C)[H])=O)C	LBQLWUULERJYOL-PDVUZMAKSA-N		chebi:36054	chebi:25106	chebi:47622		cas	146439-78-3;	;knapsack	C00043510;	;reaxys	8105266;	;formula	C43H49NO18;	;pmid	14738378	11738408
chebi:126658				[(2R,3R)-6-methylsulfonyl-3-phenyl-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol		CS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](N2CCC(F)(F)F)CO)C3=CC=CC=C3	BCAZVDUHBXMCES-UONOGXRCSA-N	C16H21F3N2O3S	InChI=1S/C16H21F3N2O3S/c1-25(23,24)20-10-15(11-20)14(12-5-3-2-4-6-12)13(9-22)21(15)8-7-16(17,18)19/h2-6,13-14,22H,7-11H2,1H3/t13-,14+/m0/s1	378.411				lincs	LSM-38221;	;formula	C16H21F3N2O3S
chebi:71121				N-tricosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		1-O-beta-D-glucosyl-4-hydroxy-15-methyl-N-tricosanoylhexadecasphinganine	C46H91NO9	KLKROZSJNPQJFY-NGGHUBGLSA-N	802.21600	InChI=1S/C46H91NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-41(50)47-38(36-55-46-45(54)44(53)43(52)40(35-48)56-46)42(51)39(49)33-30-27-24-22-21-23-26-29-32-37(2)3/h37-40,42-46,48-49,51-54H,4-36H2,1-3H3,(H,47,50)/t38-,39+,40+,42-,43+,44-,45+,46+/m0/s1	CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C		chebi:70814		formula	C46H91NO9
chebi:79323				4-hydroxybenzoate ester		p-hydroxybenzoate esters	Oc1ccc(cc1)C(=O)O[*]	C7H5O3R	p-hydroxybenzoate ester	137.11280	4-hydroxybenzoate esters		chebi:36054		formula	C7H5O3R
chebi:28677		chebi:18932	chebi:538		1,4-dihydroxy-2-methylanthraquinone		1,4-dihydroxy-2-methyl-9,10-anthraquinone	1,4-dihydroxy-2-methylanthracene-9,10-dione	InChI=1S/C15H10O4/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6,16-17H,1H3	254.23750	1,4-Dihydroxy-2-methylanthraquinone	Cc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O	C15H10O4	JXHLSZPLSSDYCF-UHFFFAOYSA-N		chebi:37484		beilstein	2056998;	;cas	2589-39-1;	;kegg	C10329;	;knapsack	C00002815;	;formula	C15H10O4
chebi:33571				(S)-noradrenaline		InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m1/s1	4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol	C8H11NO3	SFLSHLFXELFNJZ-MRVPVSSYSA-N	NC[C@@H](O)c1ccc(O)c(O)c1	169.17788		chebi:33569		beilstein	2937999;	;lincs	LSM-37072;	;reaxys	2937999;	;formula	C8H11NO3
chebi:69965				Metasequirin E		VMDUTECRPCIIII-AXUOBQJMSA-N	362.37380	C19H22O7	(1R)-2,5-Anhydro-3-deoxy-3-(4-hydroxy-3-methoxyphenyl)-1-C-(4-hydroxy-3-methoxyphenyl)-D-arabinitol	[H][C@@]1(OC[C@@H](O)[C@H]1c1ccc(O)c(OC)c1)[C@H](O)c1ccc(O)c(OC)c1	InChI=1S/C19H22O7/c1-24-15-7-10(3-5-12(15)20)17-14(22)9-26-19(17)18(23)11-4-6-13(21)16(8-11)25-2/h3-8,14,17-23H,9H2,1-2H3/t14-,17-,18-,19+/m1/s1	(3S,4R,5S)-5-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxy-3-methoxyphenyl)oxolan-3-ol		chebi:51683		pmid	21226514;	;formula	C19H22O7
chebi:95686				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid (phenylmethyl) ester		473.566	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OCC3=CC=CC=C3)N=N2)[C@H](C)CO	C24H35N5O5	InChI=1S/C24H35N5O5/c1-18-12-29(19(2)15-30)23(31)10-7-11-28-13-21(25-26-28)17-33-22(18)14-27(3)24(32)34-16-20-8-5-4-6-9-20/h4-6,8-9,13,18-19,22,30H,7,10-12,14-17H2,1-3H3/t18-,19+,22-/m0/s1	STPKXVJXGDPGFM-JQVVWYNYSA-N		chebi:24995		lincs	LSM-7065;	;formula	C24H35N5O5
chebi:85655				(3E)-nonenoyl-CoA(4-)		(3E)-nonenoyl-CoA	CCCCC\\C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(3E)-nonenoyl-coenzyme A(4-)	trans-3-nonenoyl-CoA(4-)	(E)-non-3-enoyl-CoA(4-)	(E)-non-3-enoyl-coenzyme A(4-)	C30H46N7O17P3S	InChI=1S/C30H50N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h8-9,17-19,23-25,29,40-41H,4-7,10-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/b9-8+/t19-,23-,24-,25+,29-/m1/s1	VCVDAYMNOMYZHZ-KZKUDURGSA-J	901.71100	trans-3-nonenoyl-coenzyme A(4-)		chebi:90546	chebi:77331	chebi:58521		formula	C30H46N7O17P3S
chebi:62928				5-diphospho-myo-inositol 1,3,4,6-tetrakisphosphate		660.03530	5-PP-IP4	O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O	FFZGWHDHUIRNPY-KXXVROSKSA-N	InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(29-36(23,24)30-35(20,21)22)5(28-34(17,18)19)3(1)26-32(11,12)13/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+	1,3,4,6-tetrakis-O-phosphono-1D-myo-inositol 5-(trihydrogen diphosphate)	C6H18O24P6		chebi:25449		formula	C6H18O24P6
chebi:87657				octanoate ester		caprylate ester	C8H15O2R	octanoic acid esters	octanoate esters	caprylate esters	octanoic acid ester	octanoate ester	C(CCCCCC)C(=O)O*		chebi:35748		pmid	23383323;	;formula	C8H15O2R
chebi:78560				saturated fatty ester C42H84O2		C42H84O2	[*]C(=O)O[*]	621.11516		chebi:35748		formula	C42H84O2
chebi:83084				(3Z)-dec-3-en-1-ylsulfamic acid		InChI=1S/C10H21NO3S/c1-2-3-4-5-6-7-8-9-10-11-15(12,13)14/h7-8,11H,2-6,9-10H2,1H3,(H,12,13,14)/b8-7-	(3Z)-dec-3-en-1-ylsulfamic acid	WBTJXIONXAFNAJ-FPLPWBNLSA-N	235.34400	C10H21NO3S	CCCCCC\\C=C/CCNS(O)(=O)=O		chebi:35719		formula	C10H21NO3S
chebi:106143				N-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		C18H26BrN3O5	InChI=1S/C18H26BrN3O5/c1-11-7-22(12(2)9-23)18(25)14-5-13(19)6-20-17(14)27-15(11)8-21(3)16(24)10-26-4/h5-6,11-12,15,23H,7-10H2,1-4H3/t11-,12+,15-/m0/s1	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)COC)Br)[C@H](C)CO	444.320	SBYAEQQHLNEWQQ-ZOWXZIJZSA-N		chebi:35618		lincs	LSM-17504;	;formula	C18H26BrN3O5
chebi:77525				(17Z)-hexacosenoic acid		C26:1n-9	InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h9-10H,2-8,11-25H2,1H3,(H,27,28)/b10-9-	cis-17-hexacosenoic acid	(17Z)-hexacos-17-enoic acid	394.67400	CCCCCCCC\\C=C/CCCCCCCCCCCCCCCC(O)=O	17cis-hexacosenoic acid	RQIDQEBURXNDKG-KTKRTIGZSA-N	17Z-hexacosenoic acid	C26H50O2		chebi:78865		lipid_maps_instance	LMFA01030095;	;pmid	9074810	9622383;	;formula	C26H50O2;	;reaxys	1728981
chebi:100338				3-fluoro-N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-10-9-20(27-24(30)18-7-6-8-19(26)11-18)12-21(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17-,23+/m1/s1	457.539	CFNBOAHXJHVCOD-QZMQVMSPSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C	C25H32FN3O4		chebi:24995		lincs	LSM-11713;	;formula	C25H32FN3O4
chebi:121118				N-phenyl-4-pyridin-4-yl-2-thiazolamine		253.324	C14H11N3S	InChI=1S/C14H11N3S/c1-2-4-12(5-3-1)16-14-17-13(10-18-14)11-6-8-15-9-7-11/h1-10H,(H,16,17)	DTAVDUKDVHWDGI-UHFFFAOYSA-N	C1=CC=C(C=C1)NC2=NC(=CS2)C3=CC=NC=C3				lincs	LSM-32561;	;formula	C14H11N3S
chebi:51929				arylacetylene		aryl-acetylene	arylacetylenes	aryl acetylenes	aryl-acetylenes	aryl acetylene		chebi:33644		formula	
chebi:6320				(-)-stercobilinogen		[H][C@@]1(Cc2[nH]c(Cc3[nH]c(C[C@]4([H])NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C)NC(=O)[C@H](CC)[C@H]1C	InChI=1S/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/t16-,19-,20-,21-,26+,27+/m1/s1	(2R,3R,4S,16S,17R,18R)-2,17-diethyl-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid	C33H48N4O6	(2R,3R,4S,16S,17R,18R)-10,23-dihydrostercobilin	VKGRRZVYCXLHII-OLFWPHQKSA-N	596.75758	(2R,3R,4S,16S,17R,18R)-2,17-diethyl-3,7,13,18-tetramethyl-1,19-dioxo-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-21H-biline-8,12-dipropanoic acid	Stercobilinogen	L-Stercobilinogen		chebi:36479		cas	17095-63-5;	;kegg	C05789;	;formula	C33H48N4O6
chebi:9655				trazodone hydrochloride		C19H22ClN5O.HCl	Cl.Clc1cccc(c1)N1CCN(CCCn2nc3ccccn3c2=O)CC1	2-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-s-triazolo(4,3-a)pyridin-3(2H)-one monohydrochloride	C19H23Cl2N5O	2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one hydrochloride	InChI=1S/C19H22ClN5O.ClH/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25;/h1-3,5-7,9,15H,4,8,10-14H2;1H	Desyrel	408.32500	Trazodone HCl	OHHDIOKRWWOXMT-UHFFFAOYSA-N				cas	25332-39-2;	;kegg	D00820;	;formula	C19H23Cl2N5O	C19H22ClN5O.HCl;	;beilstein	5688374;	;drugbank	DB00656;	;reaxys	5688374
chebi:87176				psicosamine		OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CN([*])[*]	psicosamines	D-psicosamines	D-psicosamine	C6H11NO5R2	D-1-aminopsicose	D-1-aminopsicoses				pmid	15331600	15137908	14633848	21924559;	;formula	C6H11NO5R2
chebi:72197				phosphatidylserine O-38:0(1-)		PS O-38:0	805.1366	PS(O-38:0)	C44H87NO9P	phosphatidylserine(O-38:0)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C44H87NO9P
chebi:62074				3-chloroacrylate		MHMUCYJKZUZMNJ-UHFFFAOYSA-M	[H]C(=CCl)C([O-])=O	105.50000	3-chloroprop-2-enoate	C3H2ClO2	InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/p-1		chebi:35757		formula	C3H2ClO2
chebi:116534				[1-(4-fluorophenyl)sulfonyl-4-piperidinyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone		STUVLABKSDEAAL-UHFFFAOYSA-N	428.522	InChI=1S/C23H25FN2O3S/c24-21-6-8-22(9-7-21)30(28,29)26-16-12-20(13-17-26)23(27)25-14-10-19(11-15-25)18-4-2-1-3-5-18/h1-10,20H,11-17H2	C1CN(CCC1C(=O)N2CCC(=CC2)C3=CC=CC=C3)S(=O)(=O)C4=CC=C(C=C4)F	C23H25FN2O3S		chebi:35358		lincs	LSM-27988;	;formula	C23H25FN2O3S
chebi:2436				acronycidine		C15H15NO5	5,7,8-Trimethoxydictamnine	InChI=1S/C15H15NO5/c1-17-9-7-10(18-2)14(20-4)12-11(9)13(19-3)8-5-6-21-15(8)16-12/h5-7H,1-4H3	Furo(2,3-b)quinoline, 4,5,7,8-tetramethoxy-	Acronycidine	COc1cc(OC)c2c(OC)c3ccoc3nc2c1OC	4,5,7,8-tetramethoxyfuro[2,3-b]quinoline	289.28334	XTCGYRFLVLFRGW-UHFFFAOYSA-N		chebi:35618		cas	521-43-7;	;kegg	C10631;	;knapsack	C00002129;	;reaxys	302664;	;formula	C15H15NO5
chebi:18172		chebi:24063	chebi:14273		fluoroacetate		InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1	fluoroacetic acid, ion(1-)	[O-]C(=O)CF	QEWYKACRFQMRMB-UHFFFAOYSA-M	fluoroacetate	C2H2FO2	FCH2CO2 anion	77.03448		chebi:85638		beilstein	3536125;	;kegg	C06108;	;formula	C2H2FO2;	;gmelin	323482;	;um-bbd_compid	c0801;	;cas	513-62-2;	;reaxys	3536125
chebi:58972				(E)-4-oxonon-2-enal		SEPPVOUBHWNCAW-FNORWQNLSA-N	ONE	4-Oxo-2-nonenal	InChI=1S/C9H14O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-8H,2-4,6H2,1H3/b7-5+	(2E)-4-oxonon-2-enal	154.20630	CCCCCC(=O)\\C=C\\C=O	C9H14O2		chebi:51688	chebi:51689		cas	103560-62-9;	;beilstein	4963551;	;reaxys	4963551;	;formula	C9H14O2;	;pmid	23543734	16603628
chebi:25501				neoxanthin		InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/t22-,33-,34-,38+,39+,40-/m0/s1	all-trans-Neoxanthin	600.87020	C40H56O4	[H]C(=CC([H])=C(C)C([H])=CC([H])=C(C)C([H])=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C=C(C)C=C([H])C=C(C)C=C([H])[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C	neoxanthin	PGYAYSRVSAJXTE-QLIYCPSBSA-N		chebi:37602	chebi:35307		cas	30743-41-0;	;kegg	C08606;	;knapsack	C00003780;	;formula	C40H56O4
chebi:32982		chebi:12643	chebi:7389	chebi:60642		N(4)-\{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc\}-Asn		CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O	N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine	UPORYLBXQJDYFC-XOEKKIKJSA-N	C54H90N6O38	InChI=1S/C54H90N6O38/c1-13(67)56-26-37(79)42(22(10-65)87-47(26)60-25(71)5-17(55)48(84)85)94-51-29(59-16(4)70)38(80)43(23(11-66)92-51)95-52-41(83)44(96-54-46(40(82)33(75)21(9-64)91-54)98-50-28(58-15(3)69)36(78)31(73)19(7-62)89-50)34(76)24(93-52)12-86-53-45(39(81)32(74)20(8-63)90-53)97-49-27(57-14(2)68)35(77)30(72)18(6-61)88-49/h17-24,26-47,49-54,61-66,72-83H,5-12,55H2,1-4H3,(H,56,67)(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,84,85)/t17-,18+,19+,20+,21+,22+,23+,24+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41-,42+,43+,44-,45-,46-,47+,49-,50-,51-,52-,53-,54+/m0/s1	1431.30980	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-N-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine		chebi:21836		kegg	G00015;	;formula	C54H90N6O38
chebi:87158				SU1498		JANPYFTYAGTSIN-FYJGNVAPSA-N	InChI=1S/C25H30N2O2/c1-17(2)22-14-20(15-23(18(3)4)24(22)28)13-21(16-26)25(29)27-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,17-18,28H,8,11-12H2,1-4H3,(H,27,29)/b21-13+	SU-1498	CC(C)c1cc(\\C=C(/C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O	C25H30N2O2	390.51790	(2E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)prop-2-enamide	SU 1498		chebi:51751	chebi:18379	chebi:29347		reaxys	13590854;	;formula	C25H30N2O2;	;pmid	14625306	26167115	19517030
chebi:123029				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC5=CC=CC=C5	InChI=1S/C28H30N2O7S/c1-38(33,34)30-19-9-12-25-23(13-19)24-14-22(36-26(17-31)28(24)37-25)15-27(32)29-16-18-7-10-21(11-8-18)35-20-5-3-2-4-6-20/h2-13,22,24,26,28,30-31H,14-17H2,1H3,(H,29,32)/t22-,24+,26-,28-/m1/s1	C28H30N2O7S	538.614	DXWDIHWCVARGHC-UQCMEGJUSA-N		chebi:35618		lincs	LSM-34472;	;formula	C28H30N2O7S
chebi:92350				2-[[4-(4-methoxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol		330.386	QDGWCTLLQIUYEH-UHFFFAOYSA-N	C16H22N6O2	InChI=1S/C16H22N6O2/c1-24-13-6-4-12(5-7-13)18-15-19-14(17-8-11-23)20-16(21-15)22-9-2-3-10-22/h4-7,23H,2-3,8-11H2,1H3,(H2,17,18,19,20,21)	COC1=CC=C(C=C1)NC2=NC(=NC(=N2)N3CCCC3)NCCO		chebi:51683		lincs	LSM-2428;	;formula	C16H22N6O2
chebi:113044				N'-(3-indolylidenemethyl)-2-phenyl-1-cyclopropanecarbohydrazide		C1C(C1C(=O)NNC=C2C=NC3=CC=CC=C32)C4=CC=CC=C4	InChI=1S/C19H17N3O/c23-19(17-10-16(17)13-6-2-1-3-7-13)22-21-12-14-11-20-18-9-5-4-8-15(14)18/h1-9,11-12,16-17,21H,10H2,(H,22,23)	C19H17N3O	BLUROKUAOUNBOI-UHFFFAOYSA-N	303.358				lincs	LSM-24454;	;formula	C19H17N3O
chebi:125567				4-acetamido-N-(2-hydroxyphenyl)benzamide		HZOXCXBKUKIFOO-UHFFFAOYSA-N	C15H14N2O3	CC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2O	InChI=1S/C15H14N2O3/c1-10(18)16-12-8-6-11(7-9-12)15(20)17-13-4-2-3-5-14(13)19/h2-9,19H,1H3,(H,16,18)(H,17,20)	270.284		chebi:22702		lincs	LSM-37100;	;formula	C15H14N2O3
chebi:63548				(9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA		9Z,12Z,15Z,18Z-Tetracosatetraenoyl-CoA	24:4(n-6)	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}	InChI=1S/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4-7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C45H74N7O17P3S	1110.09200	tetracosatetraenoyl-CoA	OKOXEYTYHDPTEW-GJYKHRJNSA-N	all-cis-9,12,15,18-tetracosatetraenoyl-CoA		chebi:61910	chebi:51006		kegg	C16171;	;formula	C45H74N7O17P3S
chebi:48919		chebi:33881	chebi:26550		ribaric acid anion		ribarate	ribarates	ribaric acid anions		chebi:25895		formula	
chebi:42931				(5R,6S,7S,8S)-5-(hydroxymethyl)-5,6,7,8-tetrahydrotetrazolo[1,5-a]pyridine-6,7,8-triol		(5R, 6S, 7S, 8S)-5-HYDROXYMETHYL-6,7,8-TRIHYDROXY-TETRAZOLO[1,5-A]PIPERIDINE	(5R,6S,7S,8S)-5-(hydroxymethyl)-5,6,7,8-tetrahydrotetrazolo[1,5-a]pyridine-6,7,8-triol	202.16816	InChI=1S/C6H10N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11-14H,1H2/t2-,3+,4+,5-/m1/s1	UCJXQRFJERKPOZ-MGCNEYSASA-N	C6H10N4O4	[H]OC([H])([H])[C@@]1([H])n2nnnc2[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]				pdbechem	GTZ;	;formula	C6H10N4O4
chebi:116537				2,5-dichloro-N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-thiophenecarboxamide		C1=CC(=CC=C1C2=NN=C(O2)NC(=O)C3=C(SC(=C3)Cl)Cl)F	C13H6Cl2FN3O2S	358.176	InChI=1S/C13H6Cl2FN3O2S/c14-9-5-8(10(15)22-9)11(20)17-13-19-18-12(21-13)6-1-3-7(16)4-2-6/h1-5H,(H,17,19,20)	CBPHONAGSPFBCY-UHFFFAOYSA-N				lincs	LSM-27992;	;formula	C13H6Cl2FN3O2S
chebi:27861		chebi:1413	chebi:19914		3,6-anhydro-D-galactose		162.14060	InChI=1S/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2/t3-,4+,5-,6+/m0/s1	C6H10O5	WZYRMLAWNVOIEX-BGPJRJDNSA-N	3,6-Anhydro-D-galactose	[H]C(=O)[C@]([H])(O)[C@@]1([H])OC[C@@H](O)[C@@H]1O		chebi:17478		beilstein	82267;	;cas	14122-18-0;	;kegg	C06474;	;formula	C6H10O5
chebi:17439		chebi:3979	chebi:48820	chebi:60496	chebi:14041	chebi:23435		cyanocob(III)alamin		Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-cyanocobamide	CN-Cbl	Cyanocob(III)alamin	InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1	RMRCNWBMXRMIRW-WZHZPDAFSA-L	Dicopac	[H][C@@]1(C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@]3([H])N4C2=C(C)C2=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co-3]457(C#N)[n+]3cn([C@H]4O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]4O)c1cc(C)c(C)cc31)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O	vitamin B-12	Vitamin B12 complex	cyanocobalamin	CO-CYANOCOBALAMIN	cyanocob(III)alamin	C63H88CoN14O14P	1355.36520		chebi:23333		pdbechem	CNC;	;kegg	D00166	C02823;	;formula	C63H88CoN14O14P;	;gmelin	249901	457955;	;cas	68-19-9;	;drugbank	DB00115;	;knapsack	C00001534
chebi:73066				O-palmitoleoylcarnitine		(9Z)-hexadec-9-enoylcarnitine	InChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h10-11,21H,5-9,12-20H2,1-4H3/b11-10-	C23H43NO4	3-[(9Z)-hexadec-9-enoyloxy]-4-(trimethylazaniumyl)butanoate	CCCCCC\\C=C/CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	cis-9-hexadecenoylcarnitine	JFAGPSOZZSTLRF-KHPPLWFESA-N	3-[(9Z)-hexadec-9-enoyloxy]-4-(trimethylammonio)butanoate	397.59180		chebi:33308	chebi:17387		pmid	23315938;	;formula	C23H43NO4
chebi:89803				DG(20:3(8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/0:0)		DAG(20:3n6/20:4n6)	C43H70O5	DG(20:3/20:4)	DAG(40:7)	Diacylglycerol(20:3/20:4)	DG(20:3w6/20:4w6)	Diacylglycerol(20:3n6/20:4n6)	JDIBHXLLYJNLGX-YWTQTYENSA-N	Diacylglycerol	Diglyceride	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	Diacylglycerol(20:3w6/20:4w6)	1-Homo-gamma-linolenoyl-2-arachidonoyl-sn-glycerol	(2S)-1-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	Diacylglycerol(40:7)	DG(40:7)	InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,30,32,41,44H,3-10,15-16,21-22,27-29,31,33-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,32-30-/t41-/m0/s1	667.015	1-Homo-g-linolenoyl-2-arachidonoyl-sn-glycerol	DAG(20:3w6/20:4w6)	DAG(20:3/20:4)	DG(20:3n6/20:4n6)		chebi:18035		hmdb	HMDB07489;	;pmid	20671299;	;formula	C43H70O5
chebi:122801				N-[(4S,7S,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		511.586	C28H34FN3O5	InChI=1S/C28H34FN3O5/c1-17-14-32(28(35)21-7-5-6-8-23(21)29)18(2)16-37-24-12-11-20(30-26(33)19-9-10-19)13-22(24)27(34)31(3)15-25(17)36-4/h5-8,11-13,17-19,25H,9-10,14-16H2,1-4H3,(H,30,33)/t17-,18-,25+/m0/s1	UYGLFTDABBDOCR-DPOKWSEZSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4F		chebi:24995		lincs	LSM-34244;	;formula	C28H34FN3O5
chebi:131159				5-isoquinolinesulfonic acid [4-[(2S)-2-[5-isoquinolinylsulfonyl(methyl)amino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl] ester		C38H35N5O6S2	RJVLFQBBRSMWHX-DHUJRADRSA-N	721.848	InChI=1S/C38H35N5O6S2/c1-41(50(45,46)36-11-5-7-29-26-39-19-17-33(29)36)35(38(44)43-23-21-42(22-24-43)31-9-3-2-4-10-31)25-28-13-15-32(16-14-28)49-51(47,48)37-12-6-8-30-27-40-20-18-34(30)37/h2-20,26-27,35H,21-25H2,1H3/t35-/m0/s1	CN([C@@H](CC1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C(=O)N4CCN(CC4)C5=CC=CC=C5)S(=O)(=O)C6=CC=CC7=C6C=CN=C7				lincs	LSM-42755;	;formula	C38H35N5O6S2
chebi:128617				N-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		USUNOONMJLZZRB-BHUVWSLTSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4CC4	571.792	InChI=1S/C33H53N3O5/c1-23-19-36(24(2)22-37)33(39)29-18-28(34-32(38)27-11-6-5-7-12-27)15-16-30(29)41-25(3)10-8-9-17-40-31(23)21-35(4)20-26-13-14-26/h15-16,18,23-27,31,37H,5-14,17,19-22H2,1-4H3,(H,34,38)/t23-,24-,25-,31+/m1/s1	C33H53N3O5		chebi:24995		lincs	LSM-40171;	;formula	C33H53N3O5
chebi:121899				3-(2-methylpropyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-2-sulfanylidene-4-thiazolidinone		XVWNZWUBQWZRRP-UHFFFAOYSA-N	343.469	C17H17N3OS2	InChI=1S/C17H17N3OS2/c1-11(2)10-20-16(21)14(23-17(20)22)8-13-9-18-19-15(13)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,18,19)	CC(C)CN1C(=O)C(=CC2=C(NN=C2)C3=CC=CC=C3)SC1=S				lincs	LSM-33342;	;formula	C17H17N3OS2
chebi:124684				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		YVPPWHBSXPUNSW-RHGYRFJNSA-N	557.628	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	InChI=1S/C26H34F3N3O5S/c1-17-13-32(18(2)16-33)25(34)12-20-11-22(30-38(4,35)36)9-10-23(20)37-24(17)15-31(3)14-19-5-7-21(8-6-19)26(27,28)29/h5-11,17-18,24,30,33H,12-16H2,1-4H3/t17-,18+,24-/m0/s1	C26H34F3N3O5S		chebi:35358		lincs	LSM-36126;	;formula	C26H34F3N3O5S
chebi:50894				betamethasone acibutate		504.58758	[H][C@@]12C[C@H](C)[C@](OC(=O)C(C)C)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	betamethasoni acibutas	21-acetoxy-9-fluoro-11beta-hydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl 2-methylpropanoate	KGNVBESWWSSQAN-QEVRMTOFSA-N	9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-acetate 17-isobutyrate	InChI=1S/C28H37FO7/c1-15(2)24(34)36-28(23(33)14-35-17(4)30)16(3)11-21-20-8-7-18-12-19(31)9-10-25(18,5)27(20,29)22(32)13-26(21,28)6/h9-10,12,15-16,20-22,32H,7-8,11,13-14H2,1-6H3/t16-,20-,21-,22-,25-,26-,27-,28-/m0/s1	acibutato de betametasona	betamethasone acibutate	acibutate de betamethasone	C28H37FO7		chebi:36885	chebi:77166	chebi:47622		cas	5534-05-4;	;drugbank	DB00443;	;beilstein	2493686;	;formula	C28H37FO7
chebi:64652				enniatin A1		OWUREPXBPJFMOK-CIRFPNLUSA-N	C35H61N3O9	(3S,6R,9S,12R,15S,18R)-3,9-di[(2S)-butan-2-yl]-6,12,15,18-tetraisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone	InChI=1S/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3/t22-,23-,24-,25-,26-,27+,28+,29+/m0/s1	Cyclo((2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl)	667.87350	CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C		chebi:64648		agr	IND44182835	IND43749602;	;cba	612304;	;formula	C35H61N3O9;	;cas	4530-21-6;	;reaxys	7614446;	;pmid	21621786	15313225	15508309	22070284	16562855	19065580	15370831	21352844
chebi:102562				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		484.499	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC5=C(C=C4)OCO5	InChI=1S/C25H28N2O8/c1-31-12-24(30)27-15-3-5-19-17(7-15)18-8-16(34-22(11-28)25(18)35-19)9-23(29)26-10-14-2-4-20-21(6-14)33-13-32-20/h2-7,16,18,22,25,28H,8-13H2,1H3,(H,26,29)(H,27,30)/t16-,18+,22-,25-/m1/s1	ZGEAGHWTKPKCOK-ZIGQSTSDSA-N	C25H28N2O8				lincs	LSM-13909;	;formula	C25H28N2O8
chebi:1040				6-chloro-1,3,5-triazine-2,4-diol		2-Chloro-4,6-dihydroxy-1,3,5-triazine	YDHNHFNGJCKAIZ-UHFFFAOYSA-N	2,4-dihydroxy-6-chloro-1,3,5-triazine	Oc1nc(O)nc(Cl)n1	C3H2ClN3O2	6-chloro-1,3,5-triazine-2,4-diol	InChI=1S/C3H2ClN3O2/c4-1-5-2(8)7-3(9)6-1/h(H2,5,6,7,8,9)	147.51970				beilstein	742989;	;cas	69125-10-6;	;kegg	C08736;	;reaxys	742989;	;formula	C3H2ClN3O2
chebi:52386				zymosterol intermediate 2		InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-20,23-24H,6,8-17H2,1-5H3/t19-,20+,23-,24+,26+,27-/m1/s1	[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2	C27H42O	zymosterone	382.62180	5alpha-cholesta-8,24-dien-3-one	AUNLIRXIJAVBNM-ZSBATXSLSA-N		chebi:47788		beilstein	3162033;	;formula	C27H42O
chebi:125				(-)-alpha-Bisabolol		(-)-alpha-Bisabolol	222.367	RGZSQWQPBWRIAQ-CABCVRRESA-N	Levomenol	C15H26O	InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1	CC(C)=CCC[C@](C)(O)[C@H]1CCC(C)=CC1				cas	23089-26-1;	;kegg	C09621;	;knapsack	C00011607;	;formula	C15H26O
chebi:121047				2-(2,4-dibromophenoxy)-N-[oxo-(propan-2-ylamino)methyl]acetamide		InChI=1S/C12H14Br2N2O3/c1-7(2)15-12(18)16-11(17)6-19-10-4-3-8(13)5-9(10)14/h3-5,7H,6H2,1-2H3,(H2,15,16,17,18)	CC(C)NC(=O)NC(=O)COC1=C(C=C(C=C1)Br)Br	C12H14Br2N2O3	DXUSESKZVPFYSV-UHFFFAOYSA-N	394.059		chebi:35618		lincs	LSM-32490;	;formula	C12H14Br2N2O3
chebi:110773				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C	InChI=1S/C26H35N5O5/c1-6-7-24(32)29-19-8-9-22-20(12-19)25(33)30(4)15-23(35-5)17(2)14-31(18(3)16-36-22)26(34)21-13-27-10-11-28-21/h8-13,17-18,23H,6-7,14-16H2,1-5H3,(H,29,32)/t17-,18+,23-/m1/s1	BHMAENWMFITTIK-IEGUWTFLSA-N	497.588	C26H35N5O5		chebi:24995		lincs	LSM-22217;	;formula	C26H35N5O5
chebi:84220				1-docosene		docos-1-ene	C22H44	SPURMHFLEKVAAS-UHFFFAOYSA-N	InChI=1S/C22H44/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-22H2,2H3	CCCCCCCCCCCCCCCCCCCCC=C	308.58480		chebi:32878		cas	1599-67-3;	;formula	C22H44;	;lipid_maps_instance	LMFA11000312;	;agr	IND44243411;	;reaxys	1775030;	;pmid	25518943	19475337
chebi:64109				C8 beta-D-galactosyl N-acylsphingosine		C32H61NO8	beta-D-galactosyl-N-octanoylsphingosine	C8 beta-D-galactosylceramide	587.82860	beta-D-galactosyl-N-(octanoyl)sphingosine	N-[(2S,3S,4E)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octanamide	LCEXEEHGNKGJES-SWMJIITPSA-N	InChI=1S/C32H61NO8/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-26(35)25(33-28(36)22-20-17-8-6-4-2)24-40-32-31(39)30(38)29(37)27(23-34)41-32/h19,21,25-27,29-32,34-35,37-39H,3-18,20,22-24H2,1-2H3,(H,33,36)/b21-19+/t25-,26+,27+,29-,30-,31+,32+/m0/s1	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC		chebi:64135	chebi:18390		reaxys	10777650;	;formula	C32H61NO8
chebi:52991				tin dioxide		Tin Peroxide	Cassiterite	tin(IV) oxide	O2Sn	White tin oxide	XOLBLPGZBRYERU-UHFFFAOYSA-N	Tin Oxide	O=[Sn]=O	Stannic dioxide	InChI=1S/2O.Sn	Stannic oxide	150.70900	stannic oxide	Stannic anhydride	tin dioxide	Flowers of tin				cas	1317-45-9	18282-10-5;	;gmelin	9355;	;formula	O2Sn
chebi:58661				trypanothione disulfide(1+)		trypanothione disulfide cation	(2S,2'S)-5,5'-{[(4R,23R)-5,8,19,22-tetraoxo-1,2-dithia-6,9,18,21-tetraaza-13-azoniacyclotetracosane-4,23-diyl]diimino}bis(2-azaniumyl-5-oxopentanoate)	C27H48N9O10S2	InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p+1/t16-,17-,18-,19-/m0/s1	LZMSXDHGHZKXJD-VJANTYMQSA-O	[NH3+][C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC(=O)NCCC[NH2+]CCCCNC(=O)CNC1=O)C([O-])=O	722.85400				formula	C27H48N9O10S2
chebi:101766				2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		458.529	InChI=1S/C23H26N2O6S/c1-25-18-7-6-15(11-22(27)29-2)31-20(18)13-30-19-8-5-14(10-17(19)23(25)28)24-21(26)12-16-4-3-9-32-16/h3-5,8-10,15,18,20H,6-7,11-13H2,1-2H3,(H,24,26)/t15-,18-,20+/m0/s1	C23H26N2O6S	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)OC	VIAXYKVUXVILCJ-ZAAXVRCTSA-N				lincs	LSM-13128;	;formula	C23H26N2O6S
chebi:46089				5'-O-[(S)-\{[6-(\{[6-(\{6-[(6-carbamoyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl)carbonyl]-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl\}carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl]carbonyl\}amino)hexyl]oxy\}(hydroxy)phosphoryl]thymidine		LIOBYMQDEBYUBC-HHWNUHTHSA-N	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])O[P@@](=O)(O[H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)c1c([H])c2c3c(c([H])c([H])c2n1[H])N(C(=O)c1c([H])c2c4c(c([H])c([H])c2n1[H])N(C(=O)c1c([H])c2c5c(c([H])c([H])c2n1[H])N(C(=O)N([H])[H])C([H])([H])C5([H])[H])C([H])([H])C4([H])[H])C([H])([H])C3([H])[H])n1c([H])c(c(=O)n([H])c1=O)C([H])([H])[H]	InChI=1S/C50H53N10O12P/c1-26-24-60(50(67)56-45(26)62)44-23-42(61)43(72-44)25-71-73(68,69)70-19-5-3-2-4-15-52-46(63)36-20-30-27-12-16-57(39(27)9-6-33(30)53-36)47(64)37-21-31-28-13-17-58(40(28)10-7-34(31)54-37)48(65)38-22-32-29-14-18-59(49(51)66)41(29)11-8-35(32)55-38/h6-11,20-22,24,42-44,53-55,61H,2-5,12-19,23,25H2,1H3,(H2,51,66)(H,52,63)(H,68,69)(H,56,62,67)/t42-,43+,44+/m0/s1	5'-O-[(S)-{[6-({[6-({6-[(6-carbamoyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl)carbonyl]-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl}carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl]carbonyl}amino)hexyl]oxy}(hydroxy)phosphoryl]thymidine	1016.98978	C50H53N10O12P		chebi:36995	chebi:29347		pdbechem	THX;	;formula	C50H53N10O12P
chebi:121425				1-[4-[(2-bromophenyl)-oxomethyl]-1H-pyrrol-2-yl]-2,2,2-trichloroethanone		InChI=1S/C13H7BrCl3NO2/c14-9-4-2-1-3-8(9)11(19)7-5-10(18-6-7)12(20)13(15,16)17/h1-6,18H	C1=CC=C(C(=C1)C(=O)C2=CNC(=C2)C(=O)C(Cl)(Cl)Cl)Br	395.463	ARLGWSBOWGUQGF-UHFFFAOYSA-N	C13H7BrCl3NO2		chebi:76224		lincs	LSM-32868;	;formula	C13H7BrCl3NO2
chebi:78124				fatty acid anion 17:0		[O-]C([*])=O	269.44272	fatty acid 17:0	C17H33O2		chebi:58953		formula	C17H33O2
chebi:41837		chebi:32883	chebi:41830		(4S,5S)-1,2-dithiane-4,5-diol		YPGMOWHXEQDBBV-QWWZWVQMSA-N	(4S,5S)-1,2-dithiane-4,5-diol	oxidized dithiothreitol	152.23712	InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m1/s1	O[C@@H]1CSSC[C@H]1O	C4H8O2S2		chebi:16912		beilstein	1280351;	;drugbank	DB02693;	;pdbechem	D1D;	;formula	C4H8O2S2	152.23712
chebi:2795				Arabino-galactose		C11H20O10	Arabino-galactose	CKIPPJHUIHDREQ-TUJAQXOJSA-N	OC[C@H]1OC(O)[C@H](O)[C@@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O	InChI=1S/C11H20O10/c12-1-4-6(15)9(8(17)10(18)20-4)21-11-7(16)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4+,5-,6-,7+,8+,9-,10?,11+/m0/s1	312.271				kegg	G12550	C07285;	;formula	C11H20O10
chebi:19555				2-deoxy-D-glucoside		2-deoxy-D-glucosides		chebi:35436		
chebi:98142				LSM-9521		InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(28-15-8-9-16-29(28)35(32)4)27-14-7-6-11-24(27)21-42-30(22)19-34(3)43(39,40)26-13-10-12-25(17-26)41-5/h6-17,22-23,30,37H,18-21H2,1-5H3/t22-,23-,30-/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	ZFRPCBGONKGXGW-ZRLASMASSA-N	C33H39N3O6S	605.747		chebi:46867		lincs	LSM-9521;	;formula	C33H39N3O6S
chebi:107181				3-[1-(carboxymethyl)-5-phenyl-2-pyrrolyl]propanoic acid		C1=CC=C(C=C1)C2=CC=C(N2CC(=O)O)CCC(=O)O	273.284	C15H15NO4	InChI=1S/C15H15NO4/c17-14(18)9-7-12-6-8-13(16(12)10-15(19)20)11-4-2-1-3-5-11/h1-6,8H,7,9-10H2,(H,17,18)(H,19,20)	LXPFFYQTJXBQJX-UHFFFAOYSA-N				lincs	LSM-18535;	;formula	C15H15NO4
chebi:77542				(12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid		SLPNZWQAANGGLR-WMPRHZDHSA-N	30:5(12Z,15Z,18Z,21Z,24Z)	12Z,15Z,18Z,21Z,24Z-triacontapentaenoic acid	C30H50O2	all-cis-triaconta-12,15,18,21,24-pentaenoic acid	InChI=1S/C30H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-29H2,1H3,(H,31,32)/b7-6-,10-9-,13-12-,16-15-,19-18-	(12Z,15Z,18Z,21Z,24Z)-triaconta-12,15,18,21,24-pentaenoic acid	442.71680	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCC(O)=O	30:5(omega6)		chebi:78912	chebi:36009		formula	C30H50O2;	;lipid_maps_instance	LMFA01030847
chebi:86167				1-octadecanoyl-2-eicosanoyl-sn-glycero-3-phosphocholine		818.19830	ZNSGCWMTNLBFEQ-USYZEHPZSA-N	C46H92NO8P	1-Stearoyl-2-arachidonyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C46H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h44H,6-43H2,1-5H3/t44-/m1/s1	GPCho(18:0/20:0)	Phosphatidylcholine(18:0/20:0)	(2R)-2-(icosanoyloxy)-3-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(18:0/20:0)		chebi:66861		hmdb	HMDB08043;	;formula	C46H92NO8P;	;lipid_maps_instance	LMGP01010781
chebi:108663				1-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-cyclohexylurea		621.190	InChI=1S/C30H41ClN4O6S/c1-20-17-35(21(2)19-36)29(37)16-22-15-25(33-30(38)32-24-7-5-4-6-8-24)11-14-27(22)41-28(20)18-34(3)42(39,40)26-12-9-23(31)10-13-26/h9-15,20-21,24,28,36H,4-8,16-19H2,1-3H3,(H2,32,33,38)/t20-,21+,28-/m1/s1	XMVMBOAJKPBQKX-PHVLTXCSSA-N	C30H41ClN4O6S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO		chebi:35358		lincs	LSM-20062;	;formula	C30H41ClN4O6S
chebi:115406				N-[(5S,6R,9R)-5-methoxy-8-[(3-methoxyphenyl)methyl]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		585.717	PBRMDHGSJWKIAR-LGVUCKNBSA-N	C29H39N5O6S	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)OC	InChI=1S/C29H39N5O6S/c1-20-14-34(15-22-8-7-9-24(12-22)38-5)21(2)18-40-26-13-23(31-41(36,37)28-17-32(3)19-30-28)10-11-25(26)29(35)33(4)16-27(20)39-6/h7-13,17,19-21,27,31H,14-16,18H2,1-6H3/t20-,21-,27-/m1/s1		chebi:24995		lincs	LSM-26863;	;formula	C29H39N5O6S
chebi:28514		chebi:7133	chebi:21530		N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine		C34H56N6O20	YYHVEOZOKOAOKS-WGSAIHTNSA-N	beta-GlcNAc-(1->4)-MurNAc-L-Ala-gamma-D-Glu-6-carboxy-L-Lys	868.838	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]2[C@@H]([C@H](C(O[C@@H]2CO)O)NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(N[C@H](C(O)=O)CCCC(N)C(=O)O)=O)C)C	N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysine	InChI=1S/C34H56N6O20/c1-12(28(48)40-18(32(54)55)8-9-21(45)39-17(31(52)53)7-5-6-16(35)30(50)51)36-29(49)13(2)57-27-23(38-15(4)44)33(56)58-20(11-42)26(27)60-34-22(37-14(3)43)25(47)24(46)19(10-41)59-34/h12-13,16-20,22-27,33-34,41-42,46-47,56H,5-11,35H2,1-4H3,(H,36,49)(H,37,43)(H,38,44)(H,39,45)(H,40,48)(H,50,51)(H,52,53)(H,54,55)/t12-,13+,16?,17-,18+,19+,20+,22+,23+,24+,25+,26+,27+,33?,34-/m0/s1		chebi:17149		kegg	C04876;	;formula	C34H56N6O20
chebi:71273				alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->3)-beta-D-GlcpNAc		N-acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-glucosamine	HMTGZRFHWKZHAH-LHXUNUQVSA-N	GlcNAcalpha1-4Galbeta1-3GlcNAcbeta	alpha-D-GlcNAc-(1->4)-beta-D-Gal-(1->3)-beta-D-GlcNAc	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)13(30)8(3-25)37-21(11)39-18-10(5-27)38-22(17(34)16(18)33)40-19-12(24-7(2)29)20(35)36-9(4-26)14(19)31/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22+/m1/s1	586.54090	C22H38N2O16	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O				pmid	19443021;	;formula	C22H38N2O16
chebi:27689		chebi:23570	chebi:125804		decanoate		n-decoate	n-caprate	decanoate	caprate	nC9H19CO2 anion	decylate	decoate	CCCCCCCCCC([O-])=O	n-decanoate	caprinate	decanoic acid anion	C10H19O2	InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1	CH3-[CH2]8-COO(-)	GHVNFZFCNZKVNT-UHFFFAOYSA-M	171.25670	n-decylate	1-nonanecarboxylate	caprynate		chebi:59558	chebi:58954	chebi:78118		kegg	C01571;	;formula	C10H19O2;	;gmelin	330643;	;beilstein	3538146;	;reaxys	3538146;	;metacyc	CPD-3617
chebi:126674				[(2S,3R)-6-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol		ZAJITYGKPNYIKO-WOJBJXKFSA-N	InChI=1S/C21H25FN2O3S/c1-2-28(26,27)23-14-21(15-23)20(17-6-4-3-5-7-17)19(13-25)24(21)12-16-8-10-18(22)11-9-16/h3-11,19-20,25H,2,12-15H2,1H3/t19-,20-/m1/s1	CCS(=O)(=O)N1CC2(C1)[C@@H]([C@H](N2CC3=CC=C(C=C3)F)CO)C4=CC=CC=C4	404.500	C21H25FN2O3S				lincs	LSM-38237;	;formula	C21H25FN2O3S
chebi:32190				Temocapril hydrochloride		Temocapril hydrochloride	C23H28N2O5S2.HCl				cas	110221-44-8;	;kegg	D01119;	;formula	C23H28N2O5S2.HCl
chebi:95970				N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide		C27H33FN2O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	InChI=1S/C27H33FN2O5S/c1-18-15-30(19(2)17-31)36(33,34)26-13-10-22(20-6-4-5-7-20)14-24(26)35-25(18)16-29(3)27(32)21-8-11-23(28)12-9-21/h6,8-14,18-19,25,31H,4-5,7,15-17H2,1-3H3/t18-,19-,25-/m0/s1	516.627	KAJKYFHMOFZFFV-MHPIHPPYSA-N				lincs	LSM-7349;	;formula	C27H33FN2O5S
chebi:106800				1-cyclohexyl-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		532.716	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CNC	InChI=1S/C29H48N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h13-14,16,20-23,27,30,34H,5-12,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21-,22-,27-/m0/s1	C29H48N4O5	HLGABPGRBQKPOU-LFYAFONDSA-N		chebi:24995		lincs	LSM-18155;	;formula	C29H48N4O5
chebi:20672				5beta-gorgostane		5beta-gorgostane	[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)[C@@]1([H])C[C@]1(C)[C@H](C)C(C)C	412.73388	HMDSENZCYXUARJ-DICBMRKHSA-N	C30H52	InChI=1S/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3/t20-,21+,22-,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1		chebi:24424		formula	C30H52
chebi:131149				5-hexynoic acid [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] ester		InChI=1S/C32H40FN3O2/c1-5-6-7-14-30(37)38-32(18-17-24-22-25(33)15-16-26(24)31(32)23(2)3)19-21-36(4)20-10-13-29-34-27-11-8-9-12-28(27)35-29/h1,8-9,11-12,15-16,22-23,31H,6-7,10,13-14,17-21H2,2-4H3,(H,34,35)/t31-,32-/m0/s1	OABOGSNSFFILOA-ACHIHNKUSA-N	CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)CCCC#C)C=C(C=C2)F	517.679	C32H40FN3O2				lincs	LSM-42704;	;formula	C32H40FN3O2
chebi:29737				para-Amino-phe		p-Aminophenylalanine	C9H12N2O2	N[C@@H](Cc1ccc(N)cc1)C(O)=O	CMUHFUGDYMFHEI-QMMMGPOBSA-N	180.204	InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1		chebi:25384		cas	2410-24-4;	;kegg	C12033;	;formula	C9H12N2O2
chebi:132095				sodium metavanadate hydrate		[V](=O)(=O)[O-].[Na+].O	H2NaO4V	sodium vanadate monohydrate	sodium metavanadate monohydrate	NaVO3.H2O	sodium oxido(dioxo)vanadium--water (1/1)	InChI=1S/Na.H2O.3O.V/h;1H2;;;;/q+1;;;;-1;	139.945	VOFMXYAEOBISIJ-UHFFFAOYSA-N	sodium vanadate hydrate				wikipedia	Sodium_metavanadate;	;reaxys	23158495;	;formula	H2NaO4V
chebi:129490				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		C32H37F3N4O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	598.657	InChI=1S/C32H37F3N4O4/c1-21-17-39(22(2)20-40)30(41)16-24-15-27(37-31(42)36-26-7-5-4-6-8-26)13-14-28(24)43-29(21)19-38(3)18-23-9-11-25(12-10-23)32(33,34)35/h4-15,21-22,29,40H,16-20H2,1-3H3,(H2,36,37,42)/t21-,22-,29-/m1/s1	RRTIWHGSFRWPSK-IEOSBIPESA-N				lincs	LSM-41041;	;formula	C32H37F3N4O4
chebi:29760				arsanediide		75.92954	InChI=1S/AsH/h1H/q-2	hydridoarsenate(2-)	[AsH](2-)	HAs	[As--][H]	arsanediide	UOWHSMYNIXWQIN-UHFFFAOYSA-N				formula	HAs
chebi:79646				1'H-5alpha-Androst-2-eno[3,2-b]indol-17beta-ol		C25H33NO	InChI=1S/C25H33NO/c1-24-12-11-20-17(19(24)9-10-23(24)27)8-7-15-13-22-18(14-25(15,20)2)16-5-3-4-6-21(16)26-22/h3-6,15,17,19-20,23,26-27H,7-14H2,1-2H3/t15-,17-,19-,20-,23-,24-,25-/m0/s1	C[C@]12CC[C@H]3[C@@H](CC[C@H]4Cc5[nH]c6ccccc6c5C[C@]34C)[C@@H]1CC[C@@H]2O	XAPHYNIJAGNNNA-YFTOQCAPSA-N	363.53560				kegg	C15128;	;formula	C25H33NO
chebi:115335				N-[(5S,6R,9S)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		HUUYFVWWRMTXKP-HHJKRLRDSA-N	C28H41N3O5	InChI=1S/C28H41N3O5/c1-18-15-31(27(33)21-8-6-5-7-9-21)19(2)17-36-24-14-22(29-26(32)20-10-11-20)12-13-23(24)28(34)30(3)16-25(18)35-4/h12-14,18-21,25H,5-11,15-17H2,1-4H3,(H,29,32)/t18-,19+,25-/m1/s1	499.643	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCCCC4		chebi:24995		lincs	LSM-26792;	;formula	C28H41N3O5
chebi:34839				methoprene		isopropyl (EE)-(RS)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate	Methoprene	InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+	propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate	(E,E)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid 1-methylethyl ester	NFGXHKASABOEEW-LDRANXPESA-N	(E,E)-1-Methylethyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate	ZR 515	310.47146	isopropyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate	(E,E)-isopropyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate	C19H34O3	COC(C)(C)CCCC(C)C\\C=C\\C(C)=C\\C(=O)OC(C)C		chebi:39257		beilstein	1913191;	;cas	40596-69-8	41205-06-5;	;kegg	C14308	D08200;	;formula	C19H34O3
chebi:8653				Pyocyanine		InChI=1S/C13H12N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8,14,16H,1H3	212.248	ZWVBCRHOFNVAHM-UHFFFAOYSA-N	Pyocyanine	C13H12N2O	Reduced pyocyanine	CN1c2ccccc2Nc2c(O)cccc12				cas	85-66-5;	;kegg	C01748;	;formula	C13H12N2O
chebi:38382				9,11,13-octadecatrienoic acid		[H]C(CCCCCCCC(O)=O)=CC([H])=CC([H])=CCCCC	n-9-octadecatrienoic acid	eleostearic acid	octadeca-9,11,13-trienoic acid	octadeca-9,11,13-trienoic acids	9,11,13-octadecatrienoic acids	278.42960	CUXYLFPMQMFGPL-UHFFFAOYSA-N	C18:3 n-5,7,9	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)	C18H30O2		chebi:61160		cas	13296-76-9;	;reaxys	14352653;	;formula	C18H30O2
chebi:79809				17beta-Hydroxy-7alpha-methylandrost-1,4-diene-3-one		C[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12	1-Dehydro-7alpha-methyltestosterone	InChI=1S/C20H28O2/c1-12-10-13-11-14(21)6-8-19(13,2)16-7-9-20(3)15(18(12)16)4-5-17(20)22/h6,8,11-12,15-18,22H,4-5,7,9-10H2,1-3H3/t12-,15+,16+,17+,18+,19+,20+/m1/s1	YQVYJAMTSLBOFT-UQYBFTDGSA-N	C20H28O2	300.43510				kegg	C15307;	;formula	C20H28O2
chebi:103729				1-[[(3R,9S,10S)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C33H55N5O6/c1-22(2)34-33(42)37(6)20-30-23(3)19-38(24(4)21-39)31(40)28-18-27(36-32(41)35-26-13-8-7-9-14-26)15-16-29(28)44-25(5)12-10-11-17-43-30/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,34,42)(H2,35,36,41)/t23-,24+,25+,30+/m0/s1	RSKGZFLSRBPJST-RZDWVWPCSA-N	C33H55N5O6	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	617.821		chebi:24995		lincs	LSM-15073;	;formula	C33H55N5O6
chebi:86834				lignin cw compound-3020		InChI=1S/C31H32O9/c1-35-26-16-11-23(19-27(26)36-2)31(40-25-14-7-22(8-15-25)10-18-30(34)38-4)28(20-32)39-24-12-5-21(6-13-24)9-17-29(33)37-3/h5-19,28,31-32H,20H2,1-4H3/b17-9+,18-10+	C31H32O9	GMCBMQHPTLDCJX-BEQMOXJMSA-N	548.2046326039999	COC=1C=CC(=CC1OC)C(C(CO)OC2=CC=C(C=C2)/C=C/C(=O)OC)OC3=CC=C(C=C3)/C=C/C(=O)OC		chebi:36087		formula	C31H32O9
chebi:92152				1-(4-chlorophenyl)sulfonyl-2-benzimidazolamine		C1=CC=C2C(=C1)N=C(N2S(=O)(=O)C3=CC=C(C=C3)Cl)N	WICYGIZRSNWVJD-UHFFFAOYSA-N	InChI=1S/C13H10ClN3O2S/c14-9-5-7-10(8-6-9)20(18,19)17-12-4-2-1-3-11(12)16-13(17)15/h1-8H,(H2,15,16)	307.757	C13H10ClN3O2S		chebi:35358		lincs	LSM-2175;	;formula	C13H10ClN3O2S
chebi:63623		chebi:9303		succimer		(R*,S*)-2,3-Dimercaptobutanedioic acid	succimer	182.21800	(2R,3S)-2,3-disulfanylsuccinic acid	C4H6O4S2	DMSA	meso-2,3-Dimercaptosuccinic acid	Dimercaptosuccinic acid	meso-Dimercaptosuccinic acid	succimero	InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/t1-,2+	meso-2,3-Dimercaptobernsteinsaeure	OC(=O)[C@@H](S)[C@@H](S)C(O)=O	succimerum	ACTRVOBWPAIOHC-XIXRPRMCSA-N		chebi:35692	chebi:23853	chebi:33576		wikipedia	Succimer;	;cas	304-55-2;	;lincs	LSM-4749;	;kegg	D00572	C07598;	;formula	C4H6O4S2;	;beilstein	1725150;	;drugbank	DB00566;	;pmid	22234625	19123743	21112928;	;reaxys	1725150
chebi:67004				N-(octadecanoyl)eicosasphinganine		N-octadecanoyl-C20-sphinganine	C38H77NO3	OGWKBOGOKYSQSD-PQQNNWGCSA-N	CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC	Cer(d20:0/18:0)	596.02290	N-(stearoyl)eicosasphinganine	N-(octadecanoyl)icosasphinganine	N-stearoyl-C20-sphinganine	InChI=1S/C38H77NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)36(35-40)39-38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,39,42)/t36-,37+/m0/s1	DHC-A 20:0/18:0	N-(stearoyl)icosasphinganine	N-[(2S,3R)-1,3-dihydroxyicosan-2-yl]octadecanamide		chebi:71984		formula	C38H77NO3;	;lipid_maps_instance	LMSP02020024
chebi:35297				acene		acene	Acen	acenes	Azen	C14H10	polyacenes	178.22920				formula	C14H10
chebi:34504				9,10-Epoxy-13-hydroxy-11-octadecenoate		CCCCCC(O)\\C=C\\C1OC1CCCCCCCC(O)=O	C18H32O4	312.445	InChI=1S/C18H32O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+	BWLQUNFALXKBSJ-BUHFOSPRSA-N	9,10-Epoxy-13-hydroxy-11-octadecenoate	(11E)-9,10-Epoxyoctadecenoic acid				kegg	C14834;	;formula	C18H32O4
chebi:64218				(2S,3S)-nemonapride		(-)-nemonapride	InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m0/s1	C21H26ClN3O2	CNc1cc(OC)c(cc1Cl)C(=O)N[C@H]1CCN(Cc2ccccc2)[C@H]1C	387.90300	KRVOJOCLBAAKSJ-KSSFIOAISA-N	N-[(2S,3S)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide		chebi:64217		lincs	LSM-37183;	;reaxys	8008139;	;formula	C21H26ClN3O2
chebi:27585		chebi:9098	chebi:26638		selenomethionine		InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)	C5H11NO2Se	Butanoic acid, 2-amino-4-(methylseleno)-	196.10638	(+-)-selenomethionine	RJFAYQIBOAGBLC-UHFFFAOYSA-N	C[Se]CCC(N)C(O)=O	Seleno-DL-methionine	Selenium methionine	2-amino-4-(methylseleno)butanoic acid				wikipedia	Selenomethionine;	;hmdb	HMDB03966;	;formula	C5H11NO2Se;	;cas	1464-42-2;	;metacyc	SELENOMETHIONINE;	;pmid	14969538	21603917	21877325	20740325	21286848	21524942	21766323	21870603	21259435	21366307;	;reaxys	1758204
chebi:84347				2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose(1-)		2-hexadecanoyl-3-octadecanoyl-2'-sulfo-alpha,alpha-trehalose(1-)	2-O-hexadecanoyl-3-O-octadecanoyl-alpha-D-glucopyranosyl 2-O-sulfonato-alpha-D-glucopyranoside	InChI=1S/C46H86O16S/c1-3-5-7-9-11-13-15-17-18-20-22-23-25-27-29-31-37(49)59-42-40(52)36(34-48)58-46(61-45-43(62-63(54,55)56)41(53)39(51)35(33-47)57-45)44(42)60-38(50)32-30-28-26-24-21-19-16-14-12-10-8-6-4-2/h35-36,39-48,51-53H,3-34H2,1-2H3,(H,54,55,56)/p-1/t35-,36-,39-,40-,41+,42+,43-,44-,45-,46-/m1/s1	926.22300	C46H85O16S	XNPWCOIPZGRNBQ-HUWVXOONSA-M	CCCCCCCCCCCCCCCCCC(=O)OC1C(O)C(CO)OC(OC2OC(CO)C(O)C(O)C2OS([O-])(=O)=O)C1OC(=O)CCCCCCCCCCCCCCC		chebi:58958		pmid	22194604;	;formula	C46H85O16S
chebi:50481				bayogenin		2beta,3beta,23-trihydroxyolean-12-en-28-oic acid	(2beta,3beta,4alpha)-2,3,23-trihydroxyolean-12-en-28-oic acid	C30H48O5	InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1	2beta,23-dihydroxyoleanolic acid	488.69912	[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O	RWNHLTKFBKYDOJ-JEERONPWSA-N				beilstein	2712722;	;cas	6989-24-8;	;formula	C30H48O5
chebi:123306				N-butyl-N-methyl-2-benzo[cd]indolamine		C16H18N2	CCCCN(C)C1=NC2=CC=CC3=C2C1=CC=C3	FVFQAOLAVZQGJR-UHFFFAOYSA-N	238.328	InChI=1S/C16H18N2/c1-3-4-11-18(2)16-13-9-5-7-12-8-6-10-14(17-16)15(12)13/h5-10H,3-4,11H2,1-2H3				lincs	LSM-34749;	;formula	C16H18N2
chebi:17191		chebi:43366	chebi:6255	chebi:43342	chebi:43290	chebi:21344	chebi:13127		L-isoleucine		131.17296	Ile	alpha-amino-beta-methylvaleric acid	2-Amino-3-methylvaleric acid	I	L-Isoleucine	AGPKZVBTJJNPAG-WHFBIAKZSA-N	CC[C@H](C)[C@H](N)C(O)=O	InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1	(2S,3S)-2-amino-3-methylpentanoic acid	ISOLEUCINE	L-isoleucine	C6H13NO2		chebi:22658	chebi:83813	chebi:24898	chebi:15705		wikipedia	Isoleucine;	;pdbechem	ILE;	;kegg	C00407	D00065;	;formula	C6H13NO2;	;beilstein	1721792;	;metacyc	ILE;	;ecmdb	ECMDB00172;	;reaxys	1721792;	;cas	73-32-5;	;hmdb	HMDB00172;	;knapsack	C00001374;	;gmelin	486381;	;drugbank	DB00167;	;ymdb	YMDB00038;	;pmid	24406630	24831709	14651987	22298573	17299083	24738868	16140883	24284437	17409434
chebi:24250				gibberellin		gibberellins		chebi:33575		formula	
chebi:81855				Bromadiolone		C30H23BrO4	OWNRRUFOJXFKCU-UHFFFAOYSA-N	InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2	527.40500	OC(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)c1ccc(cc1)-c1ccc(Br)cc1				cas	28772-56-7;	;kegg	C18596;	;formula	C30H23BrO4
chebi:116649				N-[3-(1-azepanyl)propyl]-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide		464.558	C26H32N4O4	COC1=CC=C(C=C1)CN2C(=O)C3=C(C=C(C=C3)C(=O)NCCCN4CCCCCC4)NC2=O	InChI=1S/C26H32N4O4/c1-34-21-10-7-19(8-11-21)18-30-25(32)22-12-9-20(17-23(22)28-26(30)33)24(31)27-13-6-16-29-14-4-2-3-5-15-29/h7-12,17H,2-6,13-16,18H2,1H3,(H,27,31)(H,28,33)	XQRCOZUZJMWDEW-UHFFFAOYSA-N				lincs	LSM-28104;	;formula	C26H32N4O4
chebi:32237				Tocamphyl		C19H26O4.C4H11NO2	Tocamphyl				cas	5634-42-4;	;kegg	D01640;	;formula	C19H26O4.C4H11NO2
chebi:93521				3-diphenylphosphorylimidazo[1,2-a]pyridine		C19H15N2OP	318.310	BXNFOTFGLVAKNP-UHFFFAOYSA-N	InChI=1S/C19H15N2OP/c22-23(16-9-3-1-4-10-16,17-11-5-2-6-12-17)19-15-20-18-13-7-8-14-21(18)19/h1-15H	C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CN=C4N3C=CC=C4				lincs	LSM-3948;	;formula	C19H15N2OP
chebi:128372				N-[[(3S,9S,10S)-16-(benzenesulfonamido)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	QYHFPUZBYVVXLB-HGPRPZRGSA-N	671.770	C32H44F3N3O7S	InChI=1S/C32H44F3N3O7S/c1-22-19-38(23(2)21-39)31(41)27-18-25(36-46(42,43)26-11-6-5-7-12-26)13-14-28(27)45-24(3)10-8-9-17-44-29(22)20-37(4)30(40)15-16-32(33,34)35/h5-7,11-14,18,22-24,29,36,39H,8-10,15-17,19-21H2,1-4H3/t22-,23-,24-,29+/m0/s1		chebi:24995		lincs	LSM-39927;	;formula	C32H44F3N3O7S
chebi:118238				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-pyridinecarboxamide		InChI=1S/C26H25N3O4/c30-17-24-23(29-26(32)20-12-14-27-15-13-20)11-10-22(33-24)16-25(31)28-21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-15,22-24,30H,16-17H2,(H,28,31)(H,29,32)/t22-,23+,24-/m1/s1	443.495	C1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)C[C@H]3C=C[C@@H]([C@H](O3)CO)NC(=O)C4=CC=NC=C4	C26H25N3O4	WWBREHKQUAGTED-TZRRMPRUSA-N				lincs	LSM-29687;	;formula	C26H25N3O4
chebi:129411				[(1S,2aS,8bS)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(4-methoxyphenyl)methanone		JBDQNBWFIJYPAM-SDHSZQHLSA-N	C26H25ClN2O3	448.942	InChI=1S/C26H25ClN2O3/c1-32-20-12-8-18(9-13-20)26(31)29-15-23-25(21-4-2-3-5-22(21)29)24(16-30)28(23)14-17-6-10-19(27)11-7-17/h2-13,23-25,30H,14-16H2,1H3/t23-,24-,25+/m1/s1	COC1=CC=C(C=C1)C(=O)N2C[C@@H]3[C@@H]([C@H](N3CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C52				lincs	LSM-40962;	;formula	C26H25ClN2O3
chebi:38469				3-(methylsulfanyl)butan-2-one oxime		133.21298	3-(methylsulfanyl)butan-2-ylidenehydroxylamine	3-(Methylthio)butan-2-one oxime	WDQAHRJGGIAFLZ-UHFFFAOYSA-N	C5H11NOS	CSC(C)C(C)=NO	InChI=1S/C5H11NOS/c1-4(6-7)5(2)8-3/h5,7H,1-3H3		chebi:24983		cas	34681-09-9;	;beilstein	2203785;	;formula	C5H11NOS
chebi:53617				4-(2-hydroxy-5-methylphenylazo)acetanilide		PXOZAFXVEWKXED-ISLYRVAYSA-N	InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19)/b18-17+	N-[4-[2-(2-hydroxy-5-methylphenyl)diazenyl]phenyl]-acetamide	4'-((6-Hydroxy-m-tolyl)azo)acetanilide	CC(=O)Nc1ccc(cc1)\\N=N\\c1cc(C)ccc1O	Disperse Yellow 3	269.29850	4-Acetamido-2'-hydroxy-5'-methylazobenzene	C15H15N3O2	N-{4-[(E)-(2-hydroxy-5-methylphenyl)diazenyl]phenyl}acetamide		chebi:29347		cas	2832-40-8;	;kegg	C19412;	;reaxys	1915225;	;formula	C15H15N3O2;	;pmid	21616561	18844695
chebi:67352				8-O-cinnamoylmussaenosidic acid		[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(O)=O)[C@@]2([H])CC[C@](C)(OC(=O)\\C=C\\c3ccccc3)[C@@]12[H]	506.49910	InChI=1S/C25H30O11/c1-25(36-17(27)8-7-13-5-3-2-4-6-13)10-9-14-15(22(31)32)12-33-23(18(14)25)35-24-21(30)20(29)19(28)16(11-26)34-24/h2-8,12,14,16,18-21,23-24,26,28-30H,9-11H2,1H3,(H,31,32)/b8-7+/t14-,16-,18-,19-,20+,21-,23+,24+,25+/m1/s1	C25H30O11	SKMCYGKNAPIRGG-GKBUEBNRSA-N	(1S,4aS,7S,7aS)-1-(beta-D-Glucopyranosyloxy)-7-methyl-7-{[(2E)-3-phenyl-2-propenoyl]oxy}-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid				pmid	21506603;	;formula	C25H30O11
chebi:110231				2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		COC1=CC=C(C=C1)CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	556.605	SQCXDLWHKVIWRB-FMWRLIIDSA-N	C28H29FN2O7S	InChI=1S/C28H29FN2O7S/c1-36-20-7-2-17(3-8-20)15-30-27(33)14-21-13-24-23-12-19(6-11-25(23)38-28(24)26(16-32)37-21)31-39(34,35)22-9-4-18(29)5-10-22/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24+,26-,28-/m0/s1		chebi:35358		lincs	LSM-21680;	;formula	C28H29FN2O7S
chebi:2245				7,4'-Dihydroxy-8-methylflavan		256.297	7,4'-Dihydroxy-8-methylflavan	GDHZZZRERDPSTA-HNNXBMFYSA-N	Cc1c(O)ccc2CC[C@H](Oc12)c1ccc(O)cc1	C16H16O3	InChI=1S/C16H16O3/c1-10-14(18)8-4-12-5-9-15(19-16(10)12)11-2-6-13(17)7-3-11/h2-4,6-8,15,17-18H,5,9H2,1H3/t15-/m0/s1				cas	75412-98-5;	;kegg	C09650;	;knapsack	C00000953;	;formula	C16H16O3
chebi:88648				Ylangene		204.352	(1R,8R)-1,3-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.0²,⁷]dec-3-ene	CC(C)[C@]1(CC[C@]2(C)C3(CC=C(C)C2(C13[H])[H])[H])[H]	VLXDPFLIRFYIME-XTLGRWLVSA-N	C15H24	InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12?,13?,14?,15-/m1/s1				hmdb	HMDB61852;	;pmid	18681400	21983931	20190445	17580875	24421258	24084789	983335	15497934	24241834	24242723;	;formula	C15H24
chebi:53195				leucoemeraldine macromolecule		(C6H6N)n	leucoemeraldine				beilstein	9039743	10422130	9993665	10422131	11018435	10422132;	;formula	(C6H6N)n
chebi:133455				(2E)-dec-2-enal		154.250	MMFCJPPRCYDLLZ-CMDGGOBGSA-N	C10H18O	C(\\C(=O)[H])=C/CCCCCCC	InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8+				cas	3913-81-3;	;formula	C10H18O
chebi:110254				2-[(1R,3S,4aS,9aR)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclopentylacetamide		C25H30N2O6S	InChI=1S/C25H30N2O6S/c28-15-23-25-21(13-18(32-23)14-24(29)26-16-6-4-5-7-16)20-12-17(10-11-22(20)33-25)27-34(30,31)19-8-2-1-3-9-19/h1-3,8-12,16,18,21,23,25,27-28H,4-7,13-15H2,(H,26,29)/t18-,21-,23+,25+/m0/s1	C1CCC(C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5	486.583	LRZRSLNOFHOUJI-FJSLEZNWSA-N		chebi:35358		lincs	LSM-21703;	;formula	C25H30N2O6S
chebi:99878				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		HNVRJEXAKGMODG-XFQAVAEZSA-N	InChI=1S/C25H30N4O4S/c1-15-12-26-16(2)14-33-20-11-17(9-10-18(20)25(31)29(3)13-21(15)32-4)27-23(30)24-28-19-7-5-6-8-22(19)34-24/h5-11,15-16,21,26H,12-14H2,1-4H3,(H,27,30)/t15-,16+,21+/m1/s1	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C	482.597	C25H30N4O4S		chebi:24995		lincs	LSM-11257;	;formula	C25H30N4O4S
chebi:131144				[(2R)-1-[[4-[[3-(benzenesulfonylmethyl)-5-methylphenoxy]methyl]phenyl]methyl]-2-pyrrolidinyl]methanol		465.606	C27H31NO4S	NPUXORBZRBIOMQ-RUZDIDTESA-N	CC1=CC(=CC(=C1)OCC2=CC=C(C=C2)CN3CCC[C@@H]3CO)CS(=O)(=O)C4=CC=CC=C4	InChI=1S/C27H31NO4S/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3/t25-/m1/s1		chebi:35358		lincs	LSM-42693;	;formula	C27H31NO4S
chebi:81397				2-Oxo-4-phosphonobutanoate		C4H7O6P	OC(=O)C(=O)CCP(O)(O)=O	182.06850	2-Oxo-4-phosphonobutanoic acid	JDJXYEAWFIGKSA-UHFFFAOYSA-N	InChI=1S/C4H7O6P/c5-3(4(6)7)1-2-11(8,9)10/h1-2H2,(H,6,7)(H2,8,9,10)		chebi:25754		kegg	C17941;	;formula	C4H7O6P
chebi:57577				poly(glycerol phosphate) anion macromolecule		323.10830	poly(glycerol phosphate) anion	alpha-[(2,3-dihydroxypropoxy)phosphinato]-omega-oxidopoly[oxy(2-hydroxypropane-1,3-diyl)oxyphosphinato]	C6H13O11P2				formula	C6H13O11P2
chebi:89689				PC(18:1(11Z)/20:2(11Z,14Z))		Phosphatidylcholine(18:1/20:2)	GPCho(18:1n7/20:2n6)	GPCho(18:1w7/20:2w6)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(18:1n7/20:2n6)	Phosphatidylcholine(18:1w7/20:2w6)	Phosphatidylcholine(38:3)	PC(18:1w7/20:2w6)	GPCho(18:1/20:2)	PC aa C38:3	Lecithin	812.152	MLMXSUWPTPCRLG-HYYWERRFSA-N	InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,44H,6-13,15,18,21,23-43H2,1-5H3/b16-14-,19-17-,22-20-/t44-/m1/s1	(2-{[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	1-Vaccenoyl-2-eicosadienoyl-sn-glycero-3-phosphocholine	GPCho(38:3)	PC(18:1/20:2)	Phosphatidylcholine(18:1n7/20:2n6)	PC(38:3)	C46H86NO8P		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08078;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H86NO8P;	;pmid	24023812
chebi:78085				N-palmitoylphosphatidylethanolamine(1-)		CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C23H41NO9PR2	N-hexadecanoylphosphatidylethanolamine(1-)		chebi:62537		pmid	6308001;	;formula	C23H41NO9PR2
chebi:123258				1-phenyl-4-pyrazolol		C9H8N2O	C1=CC=C(C=C1)N2C=C(C=N2)O	160.173	PAIIFXHEHLRVNC-UHFFFAOYSA-N	InChI=1S/C9H8N2O/c12-9-6-10-11(7-9)8-4-2-1-3-5-8/h1-7,12H				lincs	LSM-34700;	;formula	C9H8N2O
chebi:132198				pentahydroxyanthraquinone		pentahydroxyanthraquinones		chebi:37485		formula	
chebi:8000				Peptide(-Phe)		277.276	C13H15N3O4R2	N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)NC(Cc1ccccc1)C(O)=O	Peptide(-Phe)				kegg	C05037;	;formula	C13H15N3O4R2
chebi:99984				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		589.991	InChI=1S/C29H27ClF3N3O5/c30-18-5-1-16(2-6-18)14-34-26(38)13-21-12-23-22-11-20(9-10-24(22)41-27(23)25(15-37)40-21)36-28(39)35-19-7-3-17(4-8-19)29(31,32)33/h1-11,21,23,25,27,37H,12-15H2,(H,34,38)(H2,35,36,39)/t21-,23-,25-,27+/m0/s1	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC=C(C=C5)Cl	C29H27ClF3N3O5	QUFPSNAFNYGAMM-NTYBTQPHSA-N				lincs	LSM-11363;	;formula	C29H27ClF3N3O5
chebi:99663				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		ZUHKGHKDCFDVCR-YSDDDFLKSA-N	591.527	InChI=1S/C29H26F5N3O5/c30-17-3-7-23(31)15(9-17)13-35-26(39)12-20-11-22-21-10-19(6-8-24(21)42-27(22)25(14-38)41-20)37-28(40)36-18-4-1-16(2-5-18)29(32,33)34/h1-10,20,22,25,27,38H,11-14H2,(H,35,39)(H2,36,37,40)/t20-,22-,25-,27+/m0/s1	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=C(C=CC(=C5)F)F	C29H26F5N3O5				lincs	LSM-11042;	;formula	C29H26F5N3O5
chebi:97633				2-[(2R,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		KLEFMXRWIUTPPC-UDZXTKBFSA-N	InChI=1S/C30H32FN5O5/c1-36-25-8-7-21(17-28(37)33-15-12-19-10-13-32-14-11-19)41-27(25)18-40-26-9-6-20(16-22(26)29(36)38)34-30(39)35-24-5-3-2-4-23(24)31/h2-6,9-11,13-14,16,21,25,27H,7-8,12,15,17-18H2,1H3,(H,33,37)(H2,34,35,39)/t21-,25+,27+/m1/s1	561.605	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4F)CC(=O)NCCC5=CC=NC=C5	C30H32FN5O5				lincs	LSM-9012;	;formula	C30H32FN5O5
chebi:64126				5-(methylsulfanyl)-2-(thiophen-2-yl)-3-(trifluoromethyl)pyridine-4-carbonitrile		300.325	5-(methylthio)-2-(thiophen-2-yl)-3-(trifluoromethyl)pyridine-4-carbonitrile	C=1(C(=C(N=CC1SC)C2=CC=CS2)C(F)(F)F)C#N	5-(methylsulfanyl)-2-(2-thienyl)-3-(trifluoromethyl)isonicotinonitrile	5-(methylthio)-2-(2-thienyl)-3-(trifluoromethyl)isonicotinonitrile	GQRYFYZPKOWESQ-UHFFFAOYSA-N	4-cyano-5-(methylthio)-2-(2-thienyl)-3-(trifluoromethyl)pyridine	C12H7F3N2S2	4-cyano-5-(methylsulfanyl)-2-(2-thienyl)-3-(trifluoromethyl)pyridine	InChI=1S/C12H7F3N2S2/c1-18-9-6-17-11(8-3-2-4-19-8)10(7(9)5-16)12(13,14)15/h2-4,6H,1H3		chebi:18379	chebi:35683		formula	C12H7F3N2S2
chebi:75122				1-oleoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate(2-)		InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,37H,3-13,15,18,20-36H2,1-2H3,(H2,42,43,44)/p-2/b16-14-,19-17-/t37-/m1/s1	C39H71O8P	(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate	1-(9Z)-octadecenoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate	PA(18:1(omega-9)/18:1(omega-7))(2-)	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCC\\C=C/CCCCCC	698.95000	1-(9Z)-octadecenoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate(2-)	WXGVPSHYGAKQHX-YFPMXLMLSA-L		chebi:58608		formula	C39H71O8P
chebi:130300				(6S,7S,8S)-N-(4-fluorophenyl)-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C26H23F2N3O3	C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F	463.477	InChI=1S/C26H23F2N3O3/c27-19-8-10-21(11-9-19)29-26(34)30-13-22-25(23(15-32)31(22)24(33)14-30)17-6-4-16(5-7-17)18-2-1-3-20(28)12-18/h1-12,22-23,25,32H,13-15H2,(H,29,34)/t22-,23-,25+/m1/s1	UMFBOOTUKJSJFJ-OYRHQHFDSA-N				lincs	LSM-41849;	;formula	C26H23F2N3O3
chebi:88952				LysoPC(22:2(13Z,16Z))		LyPC(22:2)	LysoPC(22:2n6/0:0)	LPC(22:2n6/0:0)	LyPC(22:2/0:0)	575.759	LyPC(22:2w6/0:0)	Lysophosphatidylcholine(22:2)	C([C@@](COC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(O)[H])OP([O-])(=O)OCC[N+](C)(C)C	LPC(22:2)	LysoPC(22:2)	C30H58NO7P	Lysophosphatidylcholine(22:2/0:0)	1-Docosadienoyl-glycero-3-phosphocholine	LysoPC(22:2w6/0:0)	Lysophosphatidylcholine(22:2w6/0:0)	LPC(22:2/0:0)	LysoPC(22:2/0:0)	LyPC(22:2n6/0:0)	(2-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium	LPC(22:2w6/0:0)	Lysophosphatidylcholine(22:2n6/0:0)	InChI=1S/C30H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h9-10,12-13,29,32H,5-8,11,14-28H2,1-4H3/b10-9-,13-12-/t29-/m1/s1	YMGXOQLWSYJFSD-FALRGZJFSA-N		chebi:60479		wikipedia	Lecithin;	;hmdb	HMDB10400;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C30H58NO7P;	;pmid	18953024
chebi:81347				polygonimitin B		Cc1cc2oc3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(=O)c2cc1C	WMAOOSUVFZELAH-CMWLGVBASA-N	3-hydroxy-6,7-dimethyl-9-oxo-9H-xanthen-1-yl beta-D-glucopyranoside	InChI=1S/C21H22O9/c1-8-3-11-12(4-9(8)2)28-13-5-10(23)6-14(16(13)17(11)24)29-21-20(27)19(26)18(25)15(7-22)30-21/h3-6,15,18-23,25-27H,7H2,1-2H3/t15-,18-,19+,20-,21-/m1/s1	C21H22O9	418.39400		chebi:83231	chebi:22798		kegg	C17809;	;pmid	16564530	21674436;	;formula	C21H22O9
chebi:79041				umeclidinium		InChI=1S/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1/t28-,30+	428.58520	FVTWTVQXNAJTQP-KRKINAOUSA-N	OC(c1ccccc1)(c1ccccc1)[C@]12CC[N@+](CCOCc3ccccc3)(CC1)CC2	1-[2-(benzyloxy)ethyl]-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octane	C29H34NO2		chebi:35267		cas	869185-19-3;	;kegg	D10180;	;pmid	23949963	24429003	24756395	24947493	24393134	24385182	23569370	23026438	24895108	24696868	23276660	24532124;	;formula	C29H34NO2
chebi:104802				4-(dimethylamino)-N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		548.759	C30H52N4O5	FCDOAUZTELHSSL-FLSMRUOLSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	InChI=1S/C30H52N4O5/c1-22-19-34(23(2)21-35)30(37)26-18-25(32(6)7)14-15-27(26)39-24(3)12-9-10-17-38-28(22)20-33(8)29(36)13-11-16-31(4)5/h14-15,18,22-24,28,35H,9-13,16-17,19-21H2,1-8H3/t22-,23-,24+,28+/m0/s1		chebi:24995		lincs	LSM-16165;	;formula	C30H52N4O5
chebi:61317				cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside betaine		QLKOQFLYESIQLL-ZJNQYPEASA-N	C27H28O17	OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O	InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1	624.50100				formula	C27H28O17
chebi:84497				(omega-1)-hydroxy fatty acid anion		(omega-1)-hydroxy fatty acid anion	(omega-1)-hydroxy fatty acid	C3H5O3R	CC(O)[*]C([O-])=O		chebi:59835		formula	C3H5O3R
chebi:5375				Glaucolide B		C21H26O10	438.426	CC(=O)OCC1=C2[C@H](OC1=O)[C@H]1O[C@]1(C)CCC(=O)[C@@](C)(C[C@@H]2OC(C)=O)OC(C)=O	InChI=1S/C21H26O10/c1-10(22)27-9-13-16-14(28-11(2)23)8-21(5,30-12(3)24)15(25)6-7-20(4)18(31-20)17(16)29-19(13)26/h14,17-18H,6-9H2,1-5H3/t14-,17-,18+,20+,21+/m0/s1	Glaucolide B	JNLNEIIZZQABDP-ZBWGKUOUSA-N		chebi:33308	chebi:17087		cas	11091-27-3;	;kegg	C09465;	;knapsack	C00003291;	;formula	C21H26O10
chebi:10429		chebi:66546		beta-lapachone		InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3	ARQ 501	beta-lap	QZPQTZZNNJUOLS-UHFFFAOYSA-N	CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O	beta-Lapachone	3,4-dihydro-2,2-dimethyl-2H-naphtho(1,2-b)pyran-5,6-dione	C15H14O3	2,2-dimethyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione	242.26990		chebi:25622		kegg	C10367;	;formula	C15H14O3	242.26990;	;cas	4707-32-8;	;pmid	26328485	23865001	3652040	23010281	18706870	18424157	19051226	25448047	6704108	18227145	16891723	22560628	23071729	18180274	16822200	22736525;	;knapsack	C00002836;	;reaxys	181499
chebi:27881		chebi:1366	chebi:11685	chebi:19867		resveratrol		C14H12O3	InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H	Resveratrol	3,4',5-Trihydroxystilbene	5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol	[H]C(=C([H])c1cc(O)cc(O)c1)c1ccc(O)cc1	228.24328	LUKBXSAWLPMMSZ-UHFFFAOYSA-N				beilstein	1912433;	;lincs	LSM-2557;	;kegg	C03582;	;formula	C14H12O3;	;cas	501-36-0;	;drugbank	DB02709
chebi:98605				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		JTKPUOMASGTZAW-YZDMAOCNSA-N	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCC5=CC(=CC=C5)F	InChI=1S/C28H28FN3O5/c29-19-3-1-2-18(10-19)15-31-26(34)14-21-13-23-22-12-20(32-27(35)11-17-6-8-30-9-7-17)4-5-24(22)37-28(23)25(16-33)36-21/h1-10,12,21,23,25,28,33H,11,13-16H2,(H,31,34)(H,32,35)/t21-,23+,25-,28-/m1/s1	505.538	C28H28FN3O5				lincs	LSM-9984;	;formula	C28H28FN3O5
chebi:100400				1-(3,5-dimethyl-4-isoxazolyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		PCJFVZCPKBPEAR-MCFFVMPBSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	555.591	C26H36F3N5O5	InChI=1S/C26H36F3N5O5/c1-15-12-34(10-9-26(27,28)29)16(2)14-38-21-8-7-19(11-20(21)24(35)33(5)13-22(15)37-6)30-25(36)31-23-17(3)32-39-18(23)4/h7-8,11,15-16,22H,9-10,12-14H2,1-6H3,(H2,30,31,36)/t15-,16-,22+/m1/s1		chebi:24995		lincs	LSM-11775;	;formula	C26H36F3N5O5
chebi:72900				cardiolipin 72:8(2-)		C81H140O17P2	CL 72:8		chebi:62237		pmid	18373617	18454555	16449763	18703489;	;formula	C81H140O17P2
chebi:51955				DY-650		686.90088	InChI=1S/C40H50N2O6S/c1-10-42-33-24-34-30(23-29(33)26(2)25-39(42,6)7)27(21-36(48-34)38(3,4)5)15-14-16-35-40(8,9)31-22-28(49(45,46)47)18-19-32(31)41(35)20-13-11-12-17-37(43)44/h14-16,18-19,21-25H,10-13,17,20H2,1-9H3,(H-,43,44,45,46,47)	C40H50N2O6S	[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O	ONFSXJMYWBTTBC-UHFFFAOYSA-N	2-[3-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate				formula	C40H50N2O6S
chebi:63766				O(3)-(2-L-lysino-2-oxoethyl)-O(1)-[4-(trifluoroacetamido)benzylcarbonyl]chloramphenicol		Sub-Lys	NCCCC[C@H](NC(=O)COC[C@@H](NC(=O)C(Cl)Cl)[C@H](OC(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c1ccc(cc1)[N+]([O-])=O)C(O)=O	InChI=1S/C29H32Cl2F3N5O10/c30-25(31)26(42)38-21(14-48-15-22(40)37-20(27(43)44)3-1-2-12-35)24(17-6-10-19(11-7-17)39(46)47)49-23(41)13-16-4-8-18(9-5-16)36-28(45)29(32,33)34/h4-11,20-21,24-25H,1-3,12-15,35H2,(H,36,45)(H,37,40)(H,38,42)(H,43,44)/t20-,21+,24+/m0/s1	PNSGTNUZQZZKNS-YZUZCNPQSA-N	738.49300	C29H32Cl2F3N5O10	N2()-({[(2R,3R)-2-[(dichloroacetyl)amino]-3-(4-nitrophenyl)-3-(2-{4-[(trifluoroacetyl)amino]phenyl}acetoxy)propyl]oxy}acetyl)-L-lysine		chebi:33308		pmid	17428500;	;formula	C29H32Cl2F3N5O10
chebi:125129				1-[(1S,5R)-7-[4-(1-cyclohexenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-(dimethylamino)ethanone		ZYIFQCDKNKHSCQ-PMSBKCLSSA-N	339.475	CN(C)CC(=O)N1C[C@@H]2C([C@H](C1)N2)C3=CC=C(C=C3)C4=CCCCC4	InChI=1S/C21H29N3O/c1-23(2)14-20(25)24-12-18-21(19(13-24)22-18)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h6,8-11,18-19,21-22H,3-5,7,12-14H2,1-2H3/t18-,19+,21?	C21H29N3O				lincs	LSM-36591;	;formula	C21H29N3O
chebi:68212				Gemmacolide J, (rel)-		699.13900	InChI=1S/C33H43ClO14/c1-14(2)12-22(39)47-28-24(44-18(6)36)27(45-19(7)37)31(9)21(43-17(5)35)11-10-15(3)23(34)26-33(41,16(4)30(40)48-26)29(46-20(8)38)25(31)32(28)13-42-32/h10-11,14,16,21,23-29,41H,3,12-13H2,1-2,4-9H3/b11-10+/t16-,21-,23-,24+,25+,26-,27-,28+,29-,31+,32-,33-/m0/s1	C33H43ClO14	MPNUHRKCEFBNMR-DKSOKNCPSA-N	[H][C@@]12OC(=O)[C@H](C)[C@@]1(O)[C@@H](OC(C)=O)[C@]1([H])[C@@](C)([C@@H](OC(C)=O)\\C=C\\C(=C)[C@@H]2Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@]11CO1		chebi:35748		pmid	21721519;	;formula	C33H43ClO14
chebi:114241				5,5-diethyl-1-[oxo(1-piperidinyl)methyl]-6H-pyrrolo[2,1-a]isoquinoline-2,3-dione		C22H26N2O3	JYGFJAIEAMRPNW-UHFFFAOYSA-N	366.454	CCC1(CC2=CC=CC=C2C3=C(C(=O)C(=O)N31)C(=O)N4CCCCC4)CC	InChI=1S/C22H26N2O3/c1-3-22(4-2)14-15-10-6-7-11-16(15)18-17(19(25)21(27)24(18)22)20(26)23-12-8-5-9-13-23/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3				lincs	LSM-25702;	;formula	C22H26N2O3
chebi:121039				N-[2-(dimethylamino)ethyl]-2,2-diphenylacetamide		InChI=1S/C18H22N2O/c1-20(2)14-13-19-18(21)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H,19,21)	LKWNIOQWLMMGGL-UHFFFAOYSA-N	C18H22N2O	282.381	CN(C)CCNC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2				lincs	LSM-32482;	;formula	C18H22N2O
chebi:68630				tetrasulfocyanine(3-)		CC(\\C=C\\C=C1\\N(CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=C/C=C/C1=[N+](CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O	InChI=1S/C32H38N2O12S4/c1-22(8-6-10-29-31(2,3)25-20-23(49(41,42)43)12-14-27(25)33(29)16-18-47(35,36)37)9-7-11-30-32(4,5)26-21-24(50(44,45)46)13-15-28(26)34(30)17-19-48(38,39)40/h6-15,20-21H,16-19H2,1-5H3,(H3-,35,36,37,38,39,40,41,42,43,44,45,46)/p-3	C32H35N2O12S4	WKWHOLCUESSZIQ-UHFFFAOYSA-K	2-{(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)-1,3-dihydro-2H-indol-2-ylidene]-4-methylhepta-1,3,5-trien-1-yl}-3,3-dimethyl-1-(2-sulfonatoethyl)-3H-indolium-5-sulfonate	767.88700		chebi:33554		formula	C32H35N2O12S4
chebi:101116				LSM-12485		JEKWQBVWBTUQQJ-VPYPWEPUSA-N	C29H35N3O3	InChI=1S/C29H35N3O3/c1-21-16-32(22(2)19-33)29(34)27-13-7-6-12-26(27)25-11-5-4-10-24(25)20-35-28(21)18-31(3)17-23-9-8-14-30-15-23/h4-15,21-22,28,33H,16-20H2,1-3H3/t21-,22-,28-/m0/s1	473.608	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CN=CC=C4)[C@@H](C)CO		chebi:18000		lincs	LSM-12485;	;formula	C29H35N3O3
chebi:124680				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		399.507	C18H29N3O5S	InChI=1S/C18H29N3O5S/c1-12-10-21(13(2)11-22)18(23)8-14-7-15(20-27(4,24)25)5-6-16(14)26-17(12)9-19-3/h5-7,12-13,17,19-20,22H,8-11H2,1-4H3/t12-,13+,17+/m0/s1	XOTYHNIEAMYTDW-OGHNNQOOSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CNC)[C@H](C)CO		chebi:35358		lincs	LSM-36122;	;formula	C18H29N3O5S
chebi:81283				Gentamicin C2b		C20H41N5O7	463.56880	CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1	Sagamicin	InChI=1S/C20H41N5O7/c1-20(28)8-29-19(14(27)17(20)25-3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2/h9-19,24-28H,4-8,21-23H2,1-3H3/t9-,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,20-/m0/s1	DNYGXMICFMACRA-XHEDQWPISA-N				cas	52093-21-7;	;kegg	C17706	D08219;	;formula	C20H41N5O7
chebi:90965				bacteriochlorophyllide c(1-)		557.903	a bacteriochlorophyllide c	C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1C)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]753)CC(C8C6*)=O)C(=C4C)C*)C(=C2C)C(O)C	C32H29MgN4O4R2		chebi:35757		metacyc	CPD-18867;	;formula	C32H29MgN4O4R2;	;pmid	15090495
chebi:81734				phenmedipham		IDOWTHOLJBTAFI-UHFFFAOYSA-N	C16H16N2O4	3-(methoxyformamido)phenyl (3-methylphenyl)carbamate	COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1	InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)	methyl 3-(3-methylcarbaniloyloxy)carbanilate	3-[(methoxycarbonyl)amino]phenyl (3-methylphenyl)carbamate	3-methoxycarbonyl-N-(3'-methylphenyl)-carbamate	300.30920		chebi:23003		pesticides	phenmedipham;	;kegg	C18420;	;formula	C16H16N2O4;	;cas	13684-63-4;	;pmid	7919217	2606004	11409536;	;reaxys	2395027
chebi:110331				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		455.504	C24H29N3O6	InChI=1S/C24H29N3O6/c1-27(2)22(29)12-17-11-19-18-10-15(6-9-20(18)33-23(19)21(13-28)32-17)26-24(30)25-14-4-7-16(31-3)8-5-14/h4-10,17,19,21,23,28H,11-13H2,1-3H3,(H2,25,26,30)/t17-,19+,21+,23-/m0/s1	RNEATWJSKJKSLU-GBPFJNKXSA-N	CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)OC				lincs	LSM-21780;	;formula	C24H29N3O6
chebi:98333				N-[(4S,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide		487.633	WQZORWGHLUMPIH-WYEJZRMESA-N	C27H41N3O5	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	InChI=1S/C27H41N3O5/c1-18-14-30(15-20-5-6-20)19(2)17-35-24-8-7-22(28-26(31)21-9-11-34-12-10-21)13-23(24)27(32)29(3)16-25(18)33-4/h7-8,13,18-21,25H,5-6,9-12,14-17H2,1-4H3,(H,28,31)/t18-,19+,25+/m1/s1		chebi:24995		lincs	LSM-9712;	;formula	C27H41N3O5
chebi:94996				[(3-bromo-7-cyano-2-naphthalenyl)-difluoromethyl]phosphonic acid		C12H7BrF2NO3P	BWJOQFMMTKEZGA-UHFFFAOYSA-N	C1=CC2=CC(=C(C=C2C=C1C#N)C(F)(F)P(=O)(O)O)Br	InChI=1S/C12H7BrF2NO3P/c13-11-5-8-2-1-7(6-16)3-9(8)4-10(11)12(14,15)20(17,18)19/h1-5H,(H2,17,18,19)	362.063				lincs	LSM-6222;	;formula	C12H7BrF2NO3P
chebi:129301				(5S,8S)-8-[(4-methoxyphenyl)methyl]-5-phenyl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		C23H26N4O3	InChI=1S/C23H26N4O3/c1-29-21-11-7-17(8-12-21)13-19-9-10-20-14-24-26-27(20)16-30-15-22(25-23(19)28)18-5-3-2-4-6-18/h2-8,11-12,14,19,22H,9-10,13,15-16H2,1H3,(H,25,28)/t19-,22+/m0/s1	COC1=CC=C(C=C1)C[C@@H]2CCC3=CN=NN3COC[C@@H](NC2=O)C4=CC=CC=C4	RPEPJDZJYGGDNL-SIKLNZKXSA-N	406.478		chebi:51683		lincs	LSM-40852;	;formula	C23H26N4O3
chebi:128482				[(8R,9S,10S)-6-(4-fluorophenyl)sulfonyl-9-[4-(5-pyrimidinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C25H27FN4O3S	482.572	RKMNLHXHBJLNPW-GVAUOCQISA-N	C1CCN2[C@@H](CN(C1)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C5=CN=CN=C5	InChI=1S/C25H27FN4O3S/c26-21-7-9-22(10-8-21)34(32,33)29-11-1-2-12-30-23(15-29)25(24(30)16-31)19-5-3-18(4-6-19)20-13-27-17-28-14-20/h3-10,13-14,17,23-25,31H,1-2,11-12,15-16H2/t23-,24+,25-/m0/s1				lincs	LSM-40036;	;formula	C25H27FN4O3S
chebi:120699				4-(1,3-dioxo-2-isoindolyl)-N-[2-(4-methoxyphenyl)ethyl]butanamide		XACGYGLIPYTZCR-UHFFFAOYSA-N	366.411	COC1=CC=C(C=C1)CCNC(=O)CCCN2C(=O)C3=CC=CC=C3C2=O	InChI=1S/C21H22N2O4/c1-27-16-10-8-15(9-11-16)12-13-22-19(24)7-4-14-23-20(25)17-5-2-3-6-18(17)21(23)26/h2-3,5-6,8-11H,4,7,12-14H2,1H3,(H,22,24)	C21H22N2O4		chebi:82851		lincs	LSM-32141;	;formula	C21H22N2O4
chebi:77653				(3R)-3-carboxy-3-hydroxypropanoyl-CoA		D-malyl-coenzyme A	InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t12-,13-,17-,18-,19+,23-/m1/s1	C25H40N7O20P3S	(R)-malyl-coenzyme A	D-malyl-CoA	883.60600	(3R)-3-carboxy-3-hydroxypropanoyl-coenzyme A	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C(O)=O	(R)-malyl-CoA	HJQWLHMLMCDAEL-UEOCDHLLSA-N	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3R)-3-carboxy-3-hydroxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:15456		metacyc	CPD-9449;	;formula	C25H40N7O20P3S;	;pmid	16952935
chebi:31599				fenbufen		3-(4-biphenylylcarbonyl)propionic acid	Fenbufen	3-(4-phenylbenzoyl)propionic acid	254.28056	InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)	C16H14O3	OC(=O)CCC(=O)c1ccc(cc1)-c1ccccc1	4-[1,1'-biphenyl-4-yl]-4-oxobutanoic acid	4-biphenyl-4-yl-4-oxobutanoic acid	ZPAKPRAICRBAOD-UHFFFAOYSA-N	gamma-oxo(1,1'-biphenyl)-4-butanoic acid	4-(4-biphenylyl)-4-oxobutyric acid		chebi:35950		beilstein	2378560;	;cas	36330-85-5;	;lincs	LSM-2258;	;kegg	D01344;	;formula	C16H14O3
chebi:122378				N-[(2S,3S,6R)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide		470.944	InChI=1S/C21H24ClFN2O5S/c22-17-3-1-2-4-20(17)31(28,29)24-12-11-16-9-10-18(19(13-26)30-16)25-21(27)14-5-7-15(23)8-6-14/h1-8,16,18-19,24,26H,9-13H2,(H,25,27)/t16-,18+,19-/m1/s1	C21H24ClFN2O5S	MGFIPLUDFSCRIT-NZSAHSFTSA-N	C1C[C@@H]([C@H](O[C@H]1CCNS(=O)(=O)C2=CC=CC=C2Cl)CO)NC(=O)C3=CC=C(C=C3)F				lincs	LSM-33821;	;formula	C21H24ClFN2O5S
chebi:98596				(3R,6aR,8R,10aR)-8-[2-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-hydroxy-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		InChI=1S/C26H40N4O5/c1-2-11-27-26(33)30-16-21(31)17-34-18-24-23(30)9-8-22(35-24)13-25(32)28-20-10-12-29(15-20)14-19-6-4-3-5-7-19/h3-7,20-24,31H,2,8-18H2,1H3,(H,27,33)(H,28,32)/t20-,21+,22+,23+,24-/m0/s1	C26H40N4O5	WWAGOAOIMIOBRQ-LSDVVMKASA-N	CCCNC(=O)N1C[C@H](COC[C@H]2[C@H]1CC[C@@H](O2)CC(=O)N[C@H]3CCN(C3)CC4=CC=CC=C4)O	488.621				lincs	LSM-9975;	;formula	C26H40N4O5
chebi:16200		chebi:14997	chebi:8706	chebi:26486		questin		C16H12O5	Questin	3,8-dihydroxy-1-methoxy-6-methylanthracene-9,10-dione	UUNPIWCQMVNINR-UHFFFAOYSA-N	1,6-dihydroxy-8-methoxy-3-methyl-9,10-anthraquinone	1,6-dihydroxy-8-methoxy-3-methylanthracene-9,10-dione	284.26348	InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3	COc1cc(O)cc2C(=O)c3cc(C)cc(O)c3C(=O)c12	emodin-8-methyl ether	1,6-dihydroxy-3-methyl-8-(methyloxy)anthracene-9,10-dione		chebi:37484		beilstein	2061188;	;cas	3774-64-9;	;kegg	C01448;	;knapsack	C00000570;	;formula	C16H12O5
chebi:118164				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		472.556	UBQLRBWDFCIPMC-ACIOBRDBSA-N	COC1=CC(=CC=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3CC4=CC=CC=C4C3	C24H28N2O6S	InChI=1S/C24H28N2O6S/c1-31-19-7-4-8-21(13-19)33(29,30)26-22-10-9-20(32-23(22)15-27)14-24(28)25-18-11-16-5-2-3-6-17(16)12-18/h2-10,13,18,20,22-23,26-27H,11-12,14-15H2,1H3,(H,25,28)/t20-,22-,23+/m0/s1		chebi:35358		lincs	LSM-29613;	;formula	C24H28N2O6S
chebi:67219				3-(4-carboxybutanamido)-1-\{4-[(2-hydroxyethyl)carbamoyl]benzyl\}-1-methylpiperidinium		N-(2-hydroxyethyl)-4-{[3-(4-carboxybutanamido)-N-methylpiperidinio]methyl}benzamide	N-((4'-((hydroxyethyl)carbamido)phenyl)methyl)-3-[(4-carboxybutanoyl)amino]-N-methylpiperidinium	MPPPWHFHPXCSEX-UHFFFAOYSA-O	3-[(4-carboxybutanoyl)amino]-1-{4-[(2-hydroxyethyl)carbamoyl]benzyl}-1-methylpiperidinium	InChI=1S/C21H31N3O5/c1-24(14-16-7-9-17(10-8-16)21(29)22-11-13-25)12-3-4-18(15-24)23-19(26)5-2-6-20(27)28/h7-10,18,25H,2-6,11-15H2,1H3,(H2-,22,23,26,27,28,29)/p+1	N-((4'-((hydroxyethyl)carbamido)phenyl)methyl)-3-(4-carboxybutanamido)-N-methylpiperidinium	406.49590	3-(4-carboxybutanamido)-1-{4-[(2-hydroxyethyl)carbamoyl]benzyl}-1-methylpiperidinium	C21H32N3O5	C[N+]1(CCCC(C1)NC(=O)CCCC(O)=O)Cc1ccc(cc1)C(=O)NCCO	N-(2-hydroxyethyl)-4-({3-[4-(carboxybutanoyl)amino]-N-methylpiperidinio}methyl)benzamide		chebi:35267		pdb	1UWG;	;pmid	14988504;	;formula	C21H32N3O5
chebi:34099				1-Nitro-5,6-dihydroxy-dihydronaphthalene		VNMNNCGXMBPWIX-UHFFFAOYSA-N	207.183	InChI=1S/C10H9NO4/c12-9-5-4-6-7(10(9)13)2-1-3-8(6)11(14)15/h1-5,9-10,12-13H	C10H9NO4	OC1C=Cc2c(cccc2[N+]([O-])=O)C1O	1-Nitro-5,6-dihydroxy-dihydronaphthalene	1,2-Dihydro-5-nitro-1,2-naphthalenediol				kegg	C14801;	;formula	C10H9NO4
chebi:51148				pramipexole hydrochloride anhydrous		Cl.Cl.CCCN[C@H]1CCc2nc(N)sc2C1	C10H19Cl2N3S	Pramipexole dihydrochloride	QMNWXHSYPXQFSK-KLXURFKVSA-N	284.24900	(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine dihydrochloride	C10H17N3S.2ClH	InChI=1S/C10H17N3S.2ClH/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H/t7-;;/m0../s1				beilstein	6491969;	;drugbank	DB00413;	;formula	C10H19Cl2N3S	C10H17N3S.2ClH;	;cas	104632-25-9
chebi:117944				N-[3-(dimethylamino)propyl]-2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]acetamide		VFOAUUBLSWMNNG-ZNMIVQPWSA-N	InChI=1S/C17H34N4O4/c1-12(2)19-17(24)20-14-7-6-13(25-15(14)11-22)10-16(23)18-8-5-9-21(3)4/h12-15,22H,5-11H2,1-4H3,(H,18,23)(H2,19,20,24)/t13-,14+,15-/m0/s1	CC(C)NC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CC(=O)NCCCN(C)C	358.477	C17H34N4O4				lincs	LSM-29393;	;formula	C17H34N4O4
chebi:130083				[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-(4-oxanyl)methanone		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)C(=O)C5CCOCC5)CC6=CC=CC=C6F)CO	GGVQAARRTIEONC-HHHXNRCGSA-N	InChI=1S/C31H38FN3O4/c1-33-26-17-23(38-2)7-8-24(26)28-29(33)27(19-36)35(18-22-5-3-4-6-25(22)32)20-31(28)11-13-34(14-12-31)30(37)21-9-15-39-16-10-21/h3-8,17,21,27,36H,9-16,18-20H2,1-2H3/t27-/m1/s1	535.651	C31H38FN3O4				lincs	LSM-41633;	;formula	C31H38FN3O4
chebi:32855				D-valinate		D-valinate	CC(C)[C@@H](N)C([O-])=O	D-valine anion	116.13844	InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/t4-/m1/s1	KZSNJWFQEVHDMF-SCSAIBSYSA-M	C5H10NO2	(2R)-2-amino-3-methylbutanoate		chebi:32859		gmelin	325408;	;formula	C5H10NO2
chebi:81847				Butralin		InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3	CCC(C)Nc1c(cc(cc1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O	C14H21N3O4	295.33420	SPNQRCTZKIBOAX-UHFFFAOYSA-N				cas	33629-47-9;	;kegg	C18582;	;formula	C14H21N3O4
chebi:119835				1H-indazole-3-carboxylic acid methyl ester		KWTCVAHCQGKXAZ-UHFFFAOYSA-N	176.172	InChI=1S/C9H8N2O2/c1-13-9(12)8-6-4-2-3-5-7(6)10-11-8/h2-5H,1H3,(H,10,11)	COC(=O)C1=NNC2=CC=CC=C21	C9H8N2O2				lincs	LSM-31279;	;formula	C9H8N2O2
chebi:72082				phosphatidylserine 40:4(1-)		phosphatidylserine(40:4)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	C46H81NO10P	839.1098	PS(40:4)	PS 40:4		chebi:57262		formula	C46H81NO10P
chebi:116982				1,3-dimethyl-8-[methyl-(phenylmethyl)amino]-7-[2-(2-pyrimidinylthio)ethyl]purine-2,6-dione		PWYPNUCUNLAZFU-UHFFFAOYSA-N	C21H23N7O2S	437.520	CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N(C)CC3=CC=CC=C3)CCSC4=NC=CC=N4	InChI=1S/C21H23N7O2S/c1-25(14-15-8-5-4-6-9-15)20-24-17-16(18(29)27(3)21(30)26(17)2)28(20)12-13-31-19-22-10-7-11-23-19/h4-11H,12-14H2,1-3H3				lincs	LSM-28430;	;formula	C21H23N7O2S
chebi:35079				delta-Guanidinovaleric acid		C6H13N3O2	NC(=N)NCCCCC(O)=O	159.187	delta-Guanidinovaleric acid	InChI=1S/C6H13N3O2/c7-6(8)9-4-2-1-3-5(10)11/h1-4H2,(H,10,11)(H4,7,8,9)	UKUBCVAQGIZRHL-UHFFFAOYSA-N				pdbechem	GVA;	;kegg	C13688;	;formula	C6H13N3O2
chebi:93364				2-(4-morpholinyl)-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-(3-thiophenyl)-6-purinamine		477.501	C21H19N9O3S	C1COCCN1C2=NC3=C(C(=N2)NCC4=NC5=C(N4)C=CC=C5[N+](=O)[O-])N=CN3C6=CSC=C6	InChI=1S/C21H19N9O3S/c31-30(32)15-3-1-2-14-17(15)25-16(24-14)10-22-19-18-20(29(12-23-18)13-4-9-34-11-13)27-21(26-19)28-5-7-33-8-6-28/h1-4,9,11-12H,5-8,10H2,(H,24,25)(H,22,26,27)	FLKHSCQMBSUMSH-UHFFFAOYSA-N		chebi:35666		lincs	LSM-3739;	;formula	C21H19N9O3S
chebi:68795				Duplicate orsellinic acid		174.19440	InChI=1S/C8H14O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h4-7,9-10H,2-3H2,1H3,(H,11,12)	WFIYUPXRGVCHBI-UHFFFAOYSA-N	[H]OC1C([H])C(O[H])C(C(C1[H])C([H])([H])[H])C(=O)O[H]	C8H14O4				chemspider	61385;	;pmid	15921417;	;formula	C8H14O4
chebi:81889				11-Deoxylandomycinone		322.31150	GXZRNSVPVOEPLF-CYBMUJFWSA-N	Cc1cc(O)c2c(C[C@@H](O)C3=C2C(=O)c2cccc(O)c2C3=O)c1	InChI=1S/C19H14O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-6,13,20-22H,7H2,1H3/t13-/m1/s1	C19H14O5		chebi:22580		kegg	C18682;	;formula	C19H14O5
chebi:121418				4,5-dimethyl-2-[[2-(6-methyl-4-oxo-5-phenyl-3-thieno[2,3-d]pyrimidinyl)-1-oxoethyl]amino]-3-thiophenecarboxylic acid ethyl ester		InChI=1S/C24H23N3O4S2/c1-5-31-24(30)18-13(2)14(3)32-22(18)26-17(28)11-27-12-25-21-20(23(27)29)19(15(4)33-21)16-9-7-6-8-10-16/h6-10,12H,5,11H2,1-4H3,(H,26,28)	481.590	C24H23N3O4S2	CCOC(=O)C1=C(SC(=C1C)C)NC(=O)CN2C=NC3=C(C2=O)C(=C(S3)C)C4=CC=CC=C4	WOGKVVBQGSXPPQ-UHFFFAOYSA-N				lincs	LSM-32861;	;formula	C24H23N3O4S2
chebi:87572				2,4,5-trimethyl-1,3-dioxolane		116.15830	InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7-4/h4-6H,1-3H3	C6H12O2	HLEXJAVJCZLRTH-UHFFFAOYSA-N	2,4,5-trimethyl-1,3-dioxolane	CC1OC(C)C(C)O1				cas	3299-32-9;	;hmdb	HMDB40279;	;reaxys	79874;	;formula	C6H12O2
chebi:41071				2,5-bis(4-amidinophenyl)furan		2,5-BIS(4-GUANYLPHENYL)FURAN	306.36188	C18H18N4O	(furan-2,5-diyldibenzene-4,1-diyl)bis(aminomethaniminium)	[H]N([H])C(=[N+]([H])[H])c1c([H])c([H])c(c([H])c1[H])-c1oc(c([H])c1[H])-c1c([H])c([H])c(c([H])c1[H])C(N([H])[H])=[N+]([H])[H]	ZJHZBDRZEZEDGB-UHFFFAOYSA-P	InChI=1S/C18H16N4O/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22/h1-10H,(H3,19,20)(H3,21,22)/p+2				pdbechem	BGF;	;formula	C18H18N4O
chebi:86574				6-methoxy indan-5-ol		6-methoxy-2,3-dihydro-1H-inden-5-ol	IBNVXYBXIIZRJQ-UHFFFAOYSA-N	164.20110	C10H12O2	InChI=1S/C10H12O2/c1-12-10-6-8-4-2-3-7(8)5-9(10)11/h5-6,11H,2-4H2,1H3	COc1cc2CCCc2cc1O		chebi:35618		reaxys	4393736;	;formula	C10H12O2
chebi:17425		chebi:11295	chebi:12279	chebi:19093	chebi:23602		1-pyrroline-2-carboxylate		C5H6NO2	3,4-dihydro-2H-pyrrole-5-carboxylate	Delta(1)-pyrroline 2-carboxylate	InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/p-1	RHTAIKJZSXNELN-UHFFFAOYSA-M	112.10660	[O-]C(=O)C1=NCCC1		chebi:26457		beilstein	6191120;	;kegg	C03564;	;formula	C5H6NO2
chebi:97528				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,2-oxazole-5-carboxamide		416.472	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@@H]1OC)C)C	UYCGUZMTEQILNL-LPMFXHHGSA-N	InChI=1S/C21H28N4O5/c1-13-10-22-14(2)12-29-18-9-15(24-20(26)17-7-8-23-30-17)5-6-16(18)21(27)25(3)11-19(13)28-4/h5-9,13-14,19,22H,10-12H2,1-4H3,(H,24,26)/t13-,14-,19+/m1/s1	C21H28N4O5		chebi:24995		lincs	LSM-8907;	;formula	C21H28N4O5
chebi:120609				2-(phenylmethylthio)-9-thiophen-2-yl-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one		OPAODMCTWKLSLB-UHFFFAOYSA-N	C20H18N4OS2	InChI=1S/C20H18N4OS2/c25-15-9-4-8-14-17(15)18(16-10-5-11-26-16)24-19(21-14)22-20(23-24)27-12-13-6-2-1-3-7-13/h1-3,5-7,10-11,17-18H,4,8-9,12H2	394.516	C1CC2=NC3=NC(=NN3C(C2C(=O)C1)C4=CC=CS4)SCC5=CC=CC=C5				lincs	LSM-32052;	;formula	C20H18N4OS2
chebi:29014		chebi:19841	chebi:3881		cordycepin		9H-Purine, 6-amino-9-(3-deoxy-beta-D-ribofuranosyl)-	251.24190	9-Cordyceposidoadenine	3'-deoxyadenosine	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)C[C@H]1O	9-(beta-D-3'-Deoxyribofuranosyl)adenine	Cordycepin	Cordycepine	InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1	C10H13N5O3	OFEZSBMBBKLLBJ-BAJZRUMYSA-N		chebi:36987	chebi:22260		beilstein	0035194;	;pdbechem	3AD;	;kegg	C08431;	;formula	C10H13N5O3;	;cas	73-03-0;	;knapsack	C00001495
chebi:132505				N-tetracosanoyltaurine		2-(tetracosanoylamino)ethane-1-sulfonic acid	InChI=1S/C26H53NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h2-25H2,1H3,(H,27,28)(H,29,30,31)	C26H53NO4S	N-lignoceroyltaurine	C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCCCCCCCCCC	475.770	DDCFSFYOVZMRHL-UHFFFAOYSA-N	N-tetracosanoyl-taurine	N-lignoceroyl-taurine		chebi:132474		pmid	17116739;	;formula	C26H53NO4S
chebi:107775				N-(4-methoxyphenyl)-5-(phenoxymethyl)-2-furancarboxamide		InChI=1S/C19H17NO4/c1-22-15-9-7-14(8-10-15)20-19(21)18-12-11-17(24-18)13-23-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,20,21)	C19H17NO4	323.343	COC1=CC=C(C=C1)NC(=O)C2=CC=C(O2)COC3=CC=CC=C3	VSUUINVWYMYQJO-UHFFFAOYSA-N				lincs	LSM-19152;	;formula	C19H17NO4
chebi:114217				5-[1-[(2,4-dichlorophenyl)-oxomethyl]-4-piperidinyl]-3-(2-furanylmethyl)-2H-triazolo[4,5-d]pyrimidin-7-one		C1CN(CCC1C2=NC(=O)C3=NNN(C3=N2)CC4=CC=CO4)C(=O)C5=C(C=C(C=C5)Cl)Cl	C21H18Cl2N6O3	InChI=1S/C21H18Cl2N6O3/c22-13-3-4-15(16(23)10-13)21(31)28-7-5-12(6-8-28)18-24-19-17(20(30)25-18)26-27-29(19)11-14-2-1-9-32-14/h1-4,9-10,12,27H,5-8,11H2	473.313	MVSVFDHQTANBBU-UHFFFAOYSA-N		chebi:22702		lincs	LSM-25678;	;formula	C21H18Cl2N6O3
chebi:86125				4-aminoazobenzene-3,4'-disulfonate		355.34700	C12H9N3O6S2	DCYBHNIOTZBCFS-CCEZHUSRSA-L	2-amino-5-[(E)-(4-sulfonatophenyl)diazenyl]benzenesulfonate	InChI=1S/C12H11N3O6S2/c13-11-6-3-9(7-12(11)23(19,20)21)15-14-8-1-4-10(5-2-8)22(16,17)18/h1-7H,13H2,(H,16,17,18)(H,19,20,21)/p-2/b15-14+	Nc1ccc(cc1S([O-])(=O)=O)\\N=N\\c1ccc(cc1)S([O-])(=O)=O		chebi:33554		formula	C12H9N3O6S2
chebi:89092				PG(16:1(9Z)/18:1(11Z))		PG(16:1/18:1)	GPG(16:1n7/18:1n7)	Phosphatidylglycerol(16:1n7/18:1n7)	746.993	PG(34:2)	C40H75O10P	[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid	PG(16:1w7/18:1w7)	Phosphatidylglycerol(34:2)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	KSRFAXYFDXHNDB-GFJSAGKOSA-N	1-Palmitoleoyl-2-vaccenoyl-sn-glycero-3-phosphoglycerol	PG(16:1n7/18:1n7)	InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13-16,37-38,41-42H,3-12,17-36H2,1-2H3,(H,45,46)/b15-13-,16-14-/t37-,38+/m0/s1	Phosphatidylglycerol(16:1/18:1)	GPG(34:2)	GPG(16:1w7/18:1w7)	GPG(16:1/18:1)	Phosphatidylglycerol(16:1w7/18:1w7)	1-(9Z-Hexadecenoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phospho-(1'-glycerol)		chebi:17517		hmdb	HMDB10588;	;pmid	20671299;	;formula	C40H75O10P
chebi:37801				hexachlorotungstate(2-)		hexachlorotungstate(2-)	hexachloridotungstate(IV)	[WCl6](2-)	WCl6(2-)	Cl[W--](Cl)(Cl)(Cl)(Cl)Cl	Cl6W	hexachlorotungstate(IV)	hexachloridotungstate(2-)	TUFDJFCAYMBBNV-UHFFFAOYSA-H	396.55620	InChI=1S/6ClH.W/h6*1H;/q;;;;;;+4/p-6				gmelin	325640;	;molbase	1582;	;formula	Cl6W
chebi:126425				(1S,5R)-6-(1,3-benzodioxol-5-ylmethyl)-7-[4-(3-pyridinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		MOWVSYWSPRYQKN-SVGJNIJCSA-N	C24H23N3O2	C1[C@@H]2C([C@@H](N2CC3=CC4=C(C=C3)OCO4)CN1)C5=CC=C(C=C5)C6=CN=CC=C6	InChI=1S/C24H23N3O2/c1-2-19(11-25-9-1)17-4-6-18(7-5-17)24-20-12-26-13-21(24)27(20)14-16-3-8-22-23(10-16)29-15-28-22/h1-11,20-21,24,26H,12-15H2/t20-,21+,24?	385.459				lincs	LSM-37990;	;formula	C24H23N3O2
chebi:114706				N-[1-(1-hexyl-2-benzimidazolyl)ethyl]-2-furancarboxamide		InChI=1S/C20H25N3O2/c1-3-4-5-8-13-23-17-11-7-6-10-16(17)22-19(23)15(2)21-20(24)18-12-9-14-25-18/h6-7,9-12,14-15H,3-5,8,13H2,1-2H3,(H,21,24)	KZLPAAATSBKGPW-UHFFFAOYSA-N	C20H25N3O2	CCCCCCN1C2=CC=CC=C2N=C1C(C)NC(=O)C3=CC=CO3	339.432				lincs	LSM-26168;	;formula	C20H25N3O2
chebi:74122				(3S)-3-methyl-2-oxo-3-phenylpropanoic acid		(3S)-2-keto-3-phenylbutanoic acid	(3S)-3-methyl-2-keto-3-phenylpropionic acid	(3S)-beta-methyl-phenylpyruvic acid	(3S)-3-methyl-2-oxo-3-phenylpropanoic acid	178.18460	C10H10O3	(3S)-2-keto-3-phenylbutyric acid	C[C@H](C(=O)C(O)=O)c1ccccc1	InChI=1S/C10H10O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/t7-/m0/s1	AXLLOSUYAVXOIN-ZETCQYMHSA-N	(3S)-2-oxo-3-phenylbutanoic acid	(3S)-2-oxo-3-phenylbutyric acid	(3S)-3-methyl-2-keto-3-phenylpropanoic acid	(3S)-3-methyl-2-oxo-3-phenylpropionic acid		chebi:35910		pmid	19731276;	;formula	C10H10O3;	;metacyc	CPD-15344
chebi:32800		chebi:18787	chebi:424	chebi:45767		(S)-mandelic acid		C8H8O3	(S)-Mandelic acid	InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1	O[C@H](C(O)=O)c1ccccc1	152.14730	IWYDHOAUDWTVEP-ZETCQYMHSA-N	(S)-MANDELIC ACID	(S)-2-Hydroxy-2-phenylacetic acid	L-mandelic acid	(2S)-hydroxy(phenyl)acetic acid	(S)-alpha-hydroxybenzeneacetic acid	(S)-Mandelsaeure		chebi:35825		beilstein	2208678;	;pdbechem	SMN;	;kegg	C01984;	;formula	C8H8O3;	;gmelin	69017;	;cas	17199-29-0	611-72-3	90-64-2;	;drugbank	DB03357
chebi:50232		chebi:156	chebi:50230		(+)-neoisodihydrocarveol		(1R,2S,5R)-5-isopropenyl-2-methylcyclohexanol	(1S,2R,4R)-neoisodihydrocarveol	C[C@H]1CC[C@H](C[C@H]1O)C(C)=C	KRCZYMFUWVJCLI-IVZWLZJFSA-N	(1R,2S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol	(1S,2R,4R)-Neoiso-dihydrocarveol	154.24932	C10H18O	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1	(1S,2R,4R)-p-menth-8-en-2-ol		chebi:50215		beilstein	4840343;	;kegg	C11400;	;formula	154.24932	C10H18O;	;lipid_maps_instance	LMPR0102090035;	;cas	51773-45-6;	;reaxys	4840343
chebi:85585				phosphatidylcholine O-42:3		phosphatidylcholine(O-42:3)	PC O-42:3	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	GPCho(42:3)	C50H96NO7P	854.2735	PC(O-42:3)		chebi:68489		formula	C50H96NO7P
chebi:119285				LSM-30734		C29H33FN2O5S	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	InChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-37-28(20)17-31(3)38(35,36)24-14-12-23(30)13-15-24/h4-15,20-21,28,33H,16-19H2,1-3H3/t20-,21-,28+/m1/s1	540.648	MCHUCWXKRNBTOC-CJYOKPGZSA-N		chebi:35358		lincs	LSM-30734;	;formula	C29H33FN2O5S
chebi:125952				1-[[(2R,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		ATOUFFMQMQIITO-MHPIHPPYSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO	C27H38N4O5	InChI=1S/C27H38N4O5/c1-18-15-31(19(2)17-32)26(33)14-20-13-22(29(3)4)9-12-24(20)36-25(18)16-30(5)27(34)28-21-7-10-23(35-6)11-8-21/h7-13,18-19,25,32H,14-17H2,1-6H3,(H,28,34)/t18-,19-,25-/m0/s1	498.615				lincs	LSM-37519;	;formula	C27H38N4O5
chebi:62097		chebi:72320		alpha-Neup5Ac-(2->8)-alpha-Neup5Ac		alpha-NeupNAc-(2->8)-alpha-NeupNAc	LWXBZLHHWJUOSV-VCVJBUKQSA-N	C22H36N2O17	NeuAc(alpha2->8)NeuAc	Neu5Acalpha2-8Neu5Acalpha	(6R)-5-acetamido-6-[(1S,2R)-2-({(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-alpha-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-alpha-L-threo-hex-2-ulopyranosonic acid	[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac	NeuAc(alpha2->8)NeuAcalpha	(6R)-5-(acetylamino)-6-[(1S,2R)-2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranosonic acid	NeuAc(alpha2-8)NeuAc	(6R)-5-acetamido-6-[(1S,2R)-2-({(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranosonic acid	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid	NeuAc(alpha2-8)NeuAcbeta	600.52440	alpha-NeuAc-(2->8)-alpha-NeuAc	InChI=1S/C22H36N2O17/c1-7(27)23-13-9(29)3-21(38,19(34)35)40-18(13)16(33)12(6-26)39-22(20(36)37)4-10(30)14(24-8(2)28)17(41-22)15(32)11(31)5-25/h9-18,25-26,29-33,38H,3-6H2,1-2H3,(H,23,27)(H,24,28)(H,34,35)(H,36,37)/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,21+,22+/m0/s1	DS		chebi:62078		pmid	14960498	19443021;	;formula	C22H36N2O17;	;reaxys	8963482
chebi:63836				bromosulfophthalein		3,3'-(4,5,6,7-tetrabromo-3-oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis(6-hydroxybenzenesulfonic acid)	794.03300	C20H10Br4O10S2	4,5,6,7-tetrabromo-3',3''-disulfophenolphthalein	Sulphobromophthalein	InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)	OHTXTCNTQJFRIG-UHFFFAOYSA-N	Oc1ccc(cc1S(O)(=O)=O)C1(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c12)c1ccc(O)c(c1)S(O)(=O)=O		chebi:33551		cas	297-83-6;	;pdbechem	BSP;	;kegg	C11363	D08548;	;reaxys	380936;	;formula	C20H10Br4O10S2
chebi:57684				beta-D-glucose 1-phosphate(2-)		C6H11O9P	258.11990	beta-D-glucose 1-phosphate	1-O-phosphonato-beta-D-glucopyranose	HXXFSFRBOHSIMQ-DVKNGEFBSA-L	beta-D-glucopyranose 1-phosphate	InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6+/m1/s1	beta-D-glucose 1-phosphate dianion	OC[C@H]1O[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O				beilstein	1688547;	;reaxys	1688547;	;formula	C6H11O9P;	;metacyc	CPD-448
chebi:72202				phosphatidylserine O-38:5(1-)		PS(O-38:5)	C44H77NO9P	phosphatidylserine(O-38:5)	795.0572	PS O-38:5	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C44H77NO9P
chebi:126974				(6R,7R,8S)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C26H26N2O5/c1-16(2)3-4-17-5-7-18(8-6-17)25-20-12-27(13-24(30)28(20)21(25)14-29)26(31)19-9-10-22-23(11-19)33-15-32-22/h5-11,16,20-21,25,29H,12-15H2,1-2H3/t20-,21+,25+/m0/s1	UAWVXLNJAFZMLT-BPYKYCOYSA-N	CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5	446.496	C26H26N2O5				lincs	LSM-38537;	;formula	C26H26N2O5
chebi:132411				Cys-Ser thioether		C(C(*)=O)(N*)CSC(CO)C(C(*)=O)N*	C7H10N2O3S	202.041				pmid	21760885;	;formula	C7H10N2O3S
chebi:117996				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]acetamide		441.478	C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCC2=CC3=C(C=C2)OCO3)CO)NC(=O)CC4=CN=CC=C4	C23H27N3O6	SPUVHZZOUOXYGN-LQWHRVPQSA-N	InChI=1S/C23H27N3O6/c27-13-21-18(26-23(29)9-15-2-1-7-24-11-15)5-4-17(32-21)10-22(28)25-12-16-3-6-19-20(8-16)31-14-30-19/h1-3,6-8,11,17-18,21,27H,4-5,9-10,12-14H2,(H,25,28)(H,26,29)/t17-,18+,21+/m1/s1				lincs	LSM-29445;	;formula	C23H27N3O6
chebi:21803				1-methylguanine		C6H7N5O	2-amino-1-methyl-1,9-dihydro-6H-purin-6-one	InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9)	N1-methylguanine	RFLVMTUMFYRZCB-UHFFFAOYSA-N	165.15288	Cn1c(N)nc2[nH]cnc2c1=O				cas	938-85-2;	;formula	C6H7N5O
chebi:86472				phosphatidylcholine 33:1		C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PC(33:1)	C41H80NO8P	746.04960	GPCho(33:1)	phosphatidylcholine(33:1)	PC 33:1		chebi:57643		formula	C41H80NO8P
chebi:2948				azathioprine		6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purine	InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)	C9H7N7O2S	Imuran (TN)	6-((1-Methyl-4-nitro-1H-imidazol-5-yl)thio)-1H-purine	LMEKQMALGUDUQG-UHFFFAOYSA-N	Cn1cnc(c1Sc1ncnc2nc[nH]c12)[N+]([O-])=O	6-(1'-Methyl-4'-nitro-5'-imidazolyl)-mercaptopurine	277.26386		chebi:35683	chebi:35666		wikipedia	Azathioprine;	;kegg	D00238	C06837;	;formula	C9H7N7O2S;	;cas	446-86-6;	;drugbank	DB00993;	;pmid	25440430	16344342	9345422	25443086	25641386	17381669	25314066	16397313	18336531	15628319	25581826	19243907	15199672	18008354	16954801	15973722	9273463	17970886	20080917	25248004	11064448	16764353	8738760	15476481;	;reaxys	1225351
chebi:79078				aspalathin		3-(3,4-dihydroxyphenyl)-1-(3-beta-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-1-propanone	1-(3-C-beta-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-1-propanone	C21H24O11	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c(C(=O)CCc2ccc(O)c(O)c2)c1O	452.40870	(1S)-1,5-anhydro-1-{3-[3-(3,4-dihydroxyphenyl)propanoyl]-2,4,6-trihydroxyphenyl}-D-glucitol	VCPUQYKWJRESOC-VJXVFPJBSA-N	3-(3,4-dihydroxyphenyl)-3'-beta-D-glucopyranosyl-2',4',6'-trihydroxypropiophenone	InChI=1S/C21H24O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)10(24)4-2-8-1-3-9(23)11(25)5-8/h1,3,5-6,14,17,19-23,25-31H,2,4,7H2/t14-,17-,19+,20-,21+/m1/s1		chebi:71230	chebi:18135		wikipedia	Aspalathin;	;hmdb	HMDB30851;	;formula	C21H24O11;	;lipid_maps_instance	LMPK12120529;	;agr	IND44576840;	;pmid	21780136	22571468	20222686	19083477	19653227	23238530	4290475	24261664	24354397	20039677	24268738	23218401	19188054;	;reaxys	1412711
chebi:70625				cycloart-23-ene-3beta,25-diol		InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-24,31-32H,9-13,15-19H2,1-7H3/b14-8+/t20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1	C30H50O2	(3beta,9beta,23E)-9,19-cyclolanost-23-ene-3,25-diol	JSPGKOBNHWTKNT-CPGXJQKCSA-N	[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@@]44C[C@@]34CC[C@]12C)[C@H](C)C\\C=C\\C(C)(C)O	442.71680				pmid	20942442;	;formula	C30H50O2
chebi:124353				1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		VJXHRMPDQSPMOP-KFCPHXPSSA-N	604.695	InChI=1S/C33H40N4O7/c1-21-16-37(22(2)19-38)32(39)14-24-13-25(34-33(40)35-26-8-12-29-30(15-26)43-20-42-29)7-11-28(24)44-31(21)18-36(3)17-23-5-9-27(41-4)10-6-23/h5-13,15,21-22,31,38H,14,16-20H2,1-4H3,(H2,34,35,40)/t21-,22-,31-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CN(C)CC5=CC=C(C=C5)OC)[C@H](C)CO	C33H40N4O7				lincs	LSM-35795;	;formula	C33H40N4O7
chebi:115962				N-[(5R,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	XSLDIBSITHUXPL-SXGZJXTBSA-N	C22H33N3O6	InChI=1S/C22H33N3O6/c1-14-10-25(16(3)26)15(2)12-31-19-9-17(23-21(27)13-29-5)7-8-18(19)22(28)24(4)11-20(14)30-6/h7-9,14-15,20H,10-13H2,1-6H3,(H,23,27)/t14-,15-,20+/m1/s1	435.515		chebi:24995		lincs	LSM-27418;	;formula	C22H33N3O6
chebi:130339				LSM-41888		InChI=1S/C23H27N3O2/c1-3-5-16-7-8-20-19(12-16)23-18(21(15-27)25(20)2)9-11-26(23)22(28)13-17-6-4-10-24-14-17/h3-8,10,12,14,18,21,23,27H,9,11,13,15H2,1-2H3/t18-,21+,23-/m0/s1	377.480	CC=CC1=CC2=C(C=C1)N([C@@H]([C@H]3[C@@H]2N(CC3)C(=O)CC4=CN=CC=C4)CO)C	NAOWZUCOFVWKRA-ZEYPLWLESA-N	C23H27N3O2				lincs	LSM-41888;	;formula	C23H27N3O2
chebi:123377				4-oxo-3-pyrimido[2,1-b][1,3]benzoxazolecarboxylic acid ethyl ester		InChI=1S/C13H10N2O4/c1-2-18-12(17)8-7-14-13-15(11(8)16)9-5-3-4-6-10(9)19-13/h3-7H,2H2,1H3	GXIUTNSKSHBGLA-UHFFFAOYSA-N	C13H10N2O4	CCOC(=O)C1=CN=C2N(C1=O)C3=CC=CC=C3O2	258.230				lincs	LSM-34819;	;formula	C13H10N2O4
chebi:64464				4-isothiocyanatobenzoic acid		C8H5NO2S	RBEFRYQKJYMLCC-UHFFFAOYSA-N	4-carboxyphenyl isothiocyanate	OC(=O)c1ccc(cc1)N=C=S	179.19600	InChI=1S/C8H5NO2S/c10-8(11)6-1-3-7(4-2-6)9-5-12/h1-4H,(H,10,11)	4-isothiocyanatobenzoic acid	4-Icba				cas	2131-62-6;	;reaxys	2209004;	;formula	C8H5NO2S
chebi:108538				N-[2-(2-methyl-1-indolyl)ethyl]benzamide		CC1=CC2=CC=CC=C2N1CCNC(=O)C3=CC=CC=C3	SSYAUVNBEGNTHT-UHFFFAOYSA-N	278.349	C18H18N2O	InChI=1S/C18H18N2O/c1-14-13-16-9-5-6-10-17(16)20(14)12-11-19-18(21)15-7-3-2-4-8-15/h2-10,13H,11-12H2,1H3,(H,19,21)				lincs	LSM-19912;	;formula	C18H18N2O
chebi:115190				1-(2-fluorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		YXLXBGWRVYMONT-ZMPRRUGASA-N	C24H31FN4O4	InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-11-17(27-24(31)28-20-8-6-5-7-19(20)25)9-10-18(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22-/m1/s1	458.527	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-26650;	;formula	C24H31FN4O4
chebi:64236				(6E)-8-oxogeraniol		InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,8,11H,3-4,7H2,1-2H3/b9-6+,10-5+	(E,E)-8-hydroxy-2,6-dimethylocta-2,6-dienal	C\\C(CC\\C=C(/C)C=O)=C/CO	168.23280	FRKZCCBKUZTFCA-TXFIJWAUSA-N	C10H16O2	trans,trans-8-hydroxy-2,6-dimethylocta-2,6-dienal	(6E)-8-oxogeraniol	(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienal		chebi:51688	chebi:26244		reaxys	2434221;	;formula	C10H16O2;	;metacyc	CPD-9976
chebi:117559				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		441.478	C23H27N3O6	InChI=1S/C23H27N3O6/c1-30-13-22(29)26-14-5-6-19-17(8-14)18-9-16(31-20(12-27)23(18)32-19)10-21(28)25-11-15-4-2-3-7-24-15/h2-8,16,18,20,23,27H,9-13H2,1H3,(H,25,28)(H,26,29)/t16-,18-,20+,23+/m0/s1	CLWRRFDHWRUPJJ-VSCJKUSUSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=N4				lincs	LSM-29008;	;formula	C23H27N3O6
chebi:81540				trans-Nonachlor		OCHOKXCPKDPNQU-FLVMBEMLSA-N	ClC1[C@H](Cl)[C@@H]2[C@H]([C@@H]1Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	C10H5Cl9	(1R,2S,3R,4R,5S,6R,7S)-1,3,4,5,7,8,9,10,10-nonachlorotricyclo[5.2.1.0²,⁶]dec-8-ene	444.22400	InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5?,8+,9-				cas	39765-80-5;	;kegg	C18145;	;hmdb	HMDB59570;	;pmid	16801591;	;formula	C10H5Cl9
chebi:85660				N-stearoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine		CCCCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\\C=C/CCCCCCCC	LIPZZWCCANYPKE-DJEJVYNPSA-N	C41H80NO8P	InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)42-35-36-49-51(46,47)50-38-39(43)37-48-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39,43H,3-17,19,21-38H2,1-2H3,(H,42,44)(H,46,47)/b20-18-/t39-/m1/s1	N-octadecanoyl-1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine	(2R)-2,5-dihydroxy-5,10-dioxo-4,6-dioxa-9-aza-5lambda(5)-phosphaheptacosan-1-yl (9Z)-octadec-9-enoate	746.04960		chebi:85656		formula	C41H80NO8P
chebi:118732				2-[(2R,3S,6R)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		InChI=1S/C15H18FNO6S/c1-22-15(19)8-10-6-7-12(13(9-18)23-10)17-24(20,21)14-5-3-2-4-11(14)16/h2-7,10,12-13,17-18H,8-9H2,1H3/t10-,12-,13-/m0/s1	C15H18FNO6S	359.372	COC(=O)C[C@@H]1C=C[C@@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2F	CZGVFFSNBHAYON-DRZSPHRISA-N		chebi:35358		lincs	LSM-30181;	;formula	C15H18FNO6S
chebi:69152				pouoside F		[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\\C(C)=C\\C[C@@H](O)\\C=C(/C)[C@@H](O)C[C@@H]2C(C)=CCC(=O)C2(C)C)C1(C)C	InChI=1S/C38H62O11/c1-21(10-13-25(41)18-23(3)27(42)19-26-22(2)12-15-30(43)36(26,5)6)11-14-29-37(7,8)31(16-17-38(29,9)49-24(4)40)48-35-34(46)33(45)32(44)28(20-39)47-35/h10,12,18,25-29,31-35,39,41-42,44-46H,11,13-17,19-20H2,1-9H3/b21-10+,23-18+/t25-,26-,27+,28-,29+,31+,32+,33+,34-,35+,38+/m1/s1	694.89230	UTJMKVZEGKMOAS-GOOAQDMLSA-N	C38H62O11				pmid	22148280;	;formula	C38H62O11
chebi:69536				1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-beta-D-glucopyranoside		4,7-dihydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl 6-O-acetyl-beta-D-glucopyranoside	InChI=1S/C23H22O11/c1-8-14(33-23-22(31)21(30)20(29)15(34-23)7-32-9(2)24)6-13-16(17(8)26)19(28)11-4-3-10(25)5-12(11)18(13)27/h3-6,15,20-23,25-26,29-31H,7H2,1-2H3/t15-,20-,21+,22-,23-/m1/s1	CC(=O)OC[C@H]1O[C@@H](Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(O)c2C)[C@H](O)[C@@H](O)[C@@H]1O	NZFWKPNBKZRWCW-NOGCDZMRSA-N	474.41420	C23H22O11	1,3,6-Tmaqag		chebi:47622	chebi:37484	chebi:22798		cas	132367-98-7;	;pmid	21973054;	;formula	C23H22O11;	;reaxys	22020815
chebi:8798				4a,5-dihydroriboflavin		1-deoxy-1-{7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-D-ribitol	InChI=1S/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-14,18,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,13?,14-/m0/s1	7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-4a,5-dihydroisoalloxazine	7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-5,10-dihydrobenzo[g]pteridine-2,4(3H,4aH)-dione	UTKDOUCGQVLJIN-PIGZVRMJSA-N	Cc1cc2NC3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	C17H22N4O6	4a,5-dihydroriboflavine	378.37980		chebi:15031		cas	101652-10-2;	;formula	C17H22N4O6
chebi:108991				2-[3-[[2-oxo-2-(1-pyrrolidinyl)ethyl]thio]-1-indolyl]-N,N-di(propan-2-yl)acetamide		CC(C)N(C(C)C)C(=O)CN1C=C(C2=CC=CC=C21)SCC(=O)N3CCCC3	QYTHMVSXTBGMGR-UHFFFAOYSA-N	InChI=1S/C22H31N3O2S/c1-16(2)25(17(3)4)21(26)14-24-13-20(18-9-5-6-10-19(18)24)28-15-22(27)23-11-7-8-12-23/h5-6,9-10,13,16-17H,7-8,11-12,14-15H2,1-4H3	401.567	C22H31N3O2S				lincs	LSM-20389;	;formula	C22H31N3O2S
chebi:102079				N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	InChI=1S/C28H34F3N3O6/c1-17-13-34(10-9-28(29,30)31)18(2)15-38-23-12-20(6-7-21(23)27(36)33(3)14-25(17)37-4)32-26(35)19-5-8-22-24(11-19)40-16-39-22/h5-8,11-12,17-18,25H,9-10,13-16H2,1-4H3,(H,32,35)/t17-,18-,25-/m0/s1	565.582	RXVPCSLMNQSOJP-RPPIVITFSA-N	C28H34F3N3O6		chebi:24995		lincs	LSM-13439;	;formula	C28H34F3N3O6
chebi:63835				(24S)-5beta-cholestane-3alpha,7alpha,12alpha,24,26-pentol		C27H48O5	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)CO	CPKBPCHJXMSTOE-CJKJGBPISA-N	InChI=1S/C27H48O5/c1-15(5-8-22(30)16(2)14-28)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h15-25,28-32H,5-14H2,1-4H3/t15-,16?,17+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1	452.66700	5beta-cholestan-3alpha,7alpha,12alpha,24(S),27-pentol	(24S)-5beta-cholestane-3alpha,7alpha,12alpha,24,26-pentol		chebi:48732		formula	C27H48O5
chebi:106767				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C32H47N5O6/c1-21(2)34-32(41)36(6)19-29-22(3)18-37(23(4)20-38)31(40)27-17-26(35-30(39)25-12-14-33-15-13-25)10-11-28(27)43-24(5)9-7-8-16-42-29/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H,34,41)(H,35,39)/t22-,23+,24+,29+/m1/s1	C32H47N5O6	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	597.747	SEDRIVHSDUVLLE-MSCBGTKOSA-N		chebi:24995		lincs	LSM-18122;	;formula	C32H47N5O6
chebi:53345				poly[2-(diisopropylamino)ethyl methacrylate] macromolecule		poly[2-(diisopropylamino)ethylmethacrylate]	poly{2-[bis(propan-2-yl)amino]ethyl methacrylate}	PDPA	poly(2-(diisopropylamino)ethyl methacrylate)	poly(2-(diisopropylamino)ethylmethacrylate)	poly[1-({2-[bis(propan-2-ylamino)]ethoxy}carbonyl)-1-methylethylene]	poly[2-(diisopropylamino)ethyl methacrylate]	(C12H23NO2)n				formula	(C12H23NO2)n
chebi:52411				o-quinodimethane		5,6-dimethylidenecyclohexa-1,3-diene	o-Xylylene	104.14910	XURVRZSODRHRNK-UHFFFAOYSA-N	1,2-quinodimethane	InChI=1S/C8H8/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H2	C=c1ccccc1=C	5,6-bis(methylene)-1,3-cyclohexadiene	C8H8				beilstein	2036283;	;cas	32796-95-5;	;formula	C8H8
chebi:122753				N-[(5S,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide		QXMKZAKCOIHKOR-GNBJCERTSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4CC4	InChI=1S/C28H36FN3O4/c1-18-14-32(15-20-8-9-20)19(2)17-36-25-13-23(30-27(33)21-6-5-7-22(29)12-21)10-11-24(25)28(34)31(3)16-26(18)35-4/h5-7,10-13,18-20,26H,8-9,14-17H2,1-4H3,(H,30,33)/t18-,19+,26+/m0/s1	497.603	C28H36FN3O4		chebi:24995		lincs	LSM-34196;	;formula	C28H36FN3O4
chebi:34428				4-Isopentylphenol		p-Isoamylphenol	YSNKZJBCZRIRQO-UHFFFAOYSA-N	4-Isopentylphenol	164.245	C11H16O	InChI=1S/C11H16O/c1-9(2)3-4-10-5-7-11(12)8-6-10/h5-9,12H,3-4H2,1-2H3	CC(C)CCc1ccc(O)cc1				cas	1805-61-4;	;kegg	C14697;	;formula	C11H16O
chebi:107087				(1,3-benzoxazol-2-ylthio)formic acid hexyl ester		279.356	IRCNGYPTZXRGFC-UHFFFAOYSA-N	C14H17NO3S	InChI=1S/C14H17NO3S/c1-2-3-4-7-10-17-14(16)19-13-15-11-8-5-6-9-12(11)18-13/h5-6,8-9H,2-4,7,10H2,1H3	CCCCCCOC(=O)SC1=NC2=CC=CC=C2O1				lincs	LSM-18441;	;formula	C14H17NO3S
chebi:58504				adenosylcobyrate		1182.21900	CC1=C2N3[C@H]([C@H](CC(N)=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC(N)=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC(N)=O)C6(C)C)[Co--]345C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O	InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1	adenosylcob(III)yrate	C55H76CoN15O11	AXZSUSWNAXMBBB-NQYRMHKHSA-L		chebi:33906		formula	C55H76CoN15O11
chebi:103940				1-[(3-chlorophenyl)hydrazinylidene]-1-(4-morpholinyl)-2-propanone		InChI=1S/C13H16ClN3O2/c1-10(18)13(17-5-7-19-8-6-17)16-15-12-4-2-3-11(14)9-12/h2-4,9,15H,5-8H2,1H3	281.738	ROWXADOVDRCHNU-UHFFFAOYSA-N	C13H16ClN3O2	CC(=O)C(=NNC1=CC(=CC=C1)Cl)N2CCOCC2				lincs	LSM-15293;	;formula	C13H16ClN3O2
chebi:16622		chebi:11774	chebi:1481	chebi:19990		3-dehydro-2-deoxy-D-gluconic acid		3-dehydro-2-deoxy-D-gluconate	C6H10O6	178.140	CNLFCQPCBQQMHK-XINAWCOVSA-N	3-dehydro-2-deoxy-D-gluconic acid	C(=O)(CC(=O)[C@H](O)[C@H](O)CO)O	InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/t4-,6+/m1/s1	2-deoxy-D-erythro-hex-3-ulosonic acid	3-Dehydro-2-deoxy-D-gluconate		chebi:33752	chebi:24963		kegg	C03926;	;formula	C6H10O6
chebi:111190				N-[(4-fluorophenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxo-2-pyrrolidinecarboxamide		C20H21FN2O2	JHKUFVHDYFRDTK-UHFFFAOYSA-N	InChI=1S/C20H21FN2O2/c1-14-2-4-16(5-3-14)13-23-18(10-11-19(23)24)20(25)22-12-15-6-8-17(21)9-7-15/h2-9,18H,10-13H2,1H3,(H,22,25)	340.392	CC1=CC=C(C=C1)CN2C(CCC2=O)C(=O)NCC3=CC=C(C=C3)F				lincs	LSM-22646;	;formula	C20H21FN2O2
chebi:34779				glyoxal		1,2-Ethanedione	[H]C(=O)C([H])=O	ethanedial	InChI=1S/C2H2O2/c3-1-2-4/h1-2H	Oxalaldehyde	glyoxal aldehyde	Diformyl	ethane-1,2-dial	LEQAOMBKQFMDFZ-UHFFFAOYSA-N	Diformal	C2H2O2	oxal	Biformyl	58.03610	Biformal	Ethanedial	glyoxylaldehyde	glyoxal		chebi:38124		wikipedia	Glyoxal;	;cas	107-22-2;	;formula	C2H2O2;	;beilstein	1732463;	;pmid	23531876	15899002	23990306	9506998	18343213	23543734	11833298	23180757	18533367;	;reaxys	1732463
chebi:37243				tetraoxorhenate(2-)		250.20460	tetraoxidorhenate(2-)	O4Re	[O-][Re]([O-])(=O)=O	ReO4(2-)	tetraoxorhenate(VI)	[ReO4](2-)	InChI=1S/4O.Re/q;;2*-1;	rhenate	tetraoxorhenate(2-)	HRLYFPKUYKFYJE-UHFFFAOYSA-N				gmelin	2541;	;molbase	422;	;formula	O4Re
chebi:63285				mycinamicin VI		InChI=1S/C35H57NO11/c1-9-27-24(18-43-34-32(42)31(41)29(39)23(6)45-34)12-10-11-13-26(37)20(3)16-21(4)33(19(2)14-15-28(38)46-27)47-35-30(40)25(36(7)8)17-22(5)44-35/h10-15,19-25,27,29-35,39-42H,9,16-18H2,1-8H3/b12-10+,13-11+,15-14+/t19-,20+,21-,22+,23+,24+,25-,27+,29+,30+,31+,32+,33+,34+,35-/m0/s1	667.82720	ORPUAOXOPLNKNG-GEUQSOIWSA-N	[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-beta-D-allopyranoside	CC[C@H]1OC(=O)\\C=C\\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\C=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O	C35H57NO11		chebi:63276		kegg	C15682;	;knapsack	C00018487;	;pmid	6833134	21884704	19415708	12583909	20158522;	;formula	C35H57NO11
chebi:79331				glucoputranjivin		1-S-[(1Z)-2-methyl-N-(sulfooxy)propanimidoyl]-1-thio-beta-D-glucopyranose	C10H19NO9S2	361.392	WGIQZGDVCQDPTG-WUBUQRIPSA-N	1-Methylethyl glucosinolate	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/C(C)C	InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/b11-9-/t5-,6-,7+,8-,10+/m1/s1		chebi:79327		kegg	C08418;	;formula	C10H19NO9S2;	;cas	18432-16-1;	;pmid	23193942;	;knapsack	C00001479;	;reaxys	45580
chebi:118754				4-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]-3-oxanyl]benzamide		414.471	InChI=1S/C23H27FN2O4/c24-18-8-6-17(7-9-18)23(29)26-20-11-10-19(30-21(20)15-27)14-22(28)25-13-12-16-4-2-1-3-5-16/h1-9,19-21,27H,10-15H2,(H,25,28)(H,26,29)/t19-,20+,21-/m0/s1	C23H27FN2O4	C1C[C@H]([C@@H](O[C@@H]1CC(=O)NCCC2=CC=CC=C2)CO)NC(=O)C3=CC=C(C=C3)F	TXCGFGBWYOSXMX-HBMCJLEFSA-N				lincs	LSM-30203;	;formula	C23H27FN2O4
chebi:48457				1-(2-oxo-2-phenylethyl)tetrahydrothiophenium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate		QXKFBIAIPSRQSQ-UHFFFAOYSA-M	C24H28F2O7S2	InChI=1S/C12H14F2O6S.C12H15OS/c13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h6-8H,1-5H2,(H,17,18,19);1-3,6-7H,4-5,8-10H2/q;+1/p-1	O=C(C[S+]1CCCC1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2	530.60373	1-(2-oxo-2-phenylethyl)tetrahydrothiophenium 1,1-difluoro-2-oxo-2-[(4-oxoadamantan-1-yl)oxy]ethanesulfonate				patent	EP1873143;	;formula	C24H28F2O7S2
chebi:34512				9-Hydroxybenzo[a]pyrene		C20H12O	9-Hydroxybenzo[a]pyrene	InChI=1S/C20H12O/c21-16-8-6-14-10-15-5-4-12-2-1-3-13-7-9-17(18(14)11-16)20(15)19(12)13/h1-11,21H	Oc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45	OBBBXCAFTKLFGZ-UHFFFAOYSA-N	268.309				cas	17573-21-6;	;kegg	C14556;	;formula	C20H12O
chebi:99822				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		484.499	InChI=1S/C25H28N2O8/c1-31-12-24(30)27-15-3-5-19-17(7-15)18-8-16(34-22(11-28)25(18)35-19)9-23(29)26-10-14-2-4-20-21(6-14)33-13-32-20/h2-7,16,18,22,25,28H,8-13H2,1H3,(H,26,29)(H,27,30)/t16-,18-,22+,25+/m1/s1	ZGEAGHWTKPKCOK-AVBSYJKISA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC5=C(C=C4)OCO5	C25H28N2O8				lincs	LSM-11201;	;formula	C25H28N2O8
chebi:53251				poly(tetrafluoroethylene)		Tetrafluoroethene homopolymer	Tetrafluoroethene polymer	Poly(ethylene tetrafluoride)	poly(1,1,2,2-tetrafluoroethylene)	Teflon	poly(tetrafluoroethene)	Polytef	Tetrafluoroethylene polymer	Fluorogold	polytetrafluoroethene	Tetrafluoroethylene polymers	(C2F4)n	Ptfe	PTFE	Fluoro-gold	Polytetrafluoroethylene	Poly(tetrafluoroethylene)	Polytetrafluoroethene	Politefum	Tetrafluoroethylene homopolymer	Perfluoroethylene polymer	polytetrafluoroethylene	Politefo				cas	9002-84-0;	;kegg	C19507	D08974;	;formula	(C2F4)n;	;gmelin	600743;	;beilstein	8677343	8190081	10786328;	;patent	US2394243	US2230654	US2534058	US2393967
chebi:68173				(+)-guaiacin		C20H24O4	InChI=1S/C20H24O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-6,8-12,20-22H,7H2,1-4H3/t11-,12+,20+/m1/s1	TZAAYUCUPIYQBR-JGRMJRGVSA-N	(6R,7S,8S)-8-(4-Hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydro-2-naphthalenol	COc1cc(ccc1O)[C@@H]1[C@@H](C)[C@H](C)Cc2cc(OC)c(O)cc12	328.40220				pmid	21627109;	;formula	C20H24O4
chebi:106302				N-[[(2R,3S)-8-(2-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		C27H34FN3O5	OVFNTHNHZTZUMD-XFAGBWLFSA-N	499.575	InChI=1S/C27H34FN3O5/c1-17-14-31(18(2)16-32)27(34)22-12-20(21-6-4-5-7-23(21)28)13-29-25(22)36-24(17)15-30(3)26(33)19-8-10-35-11-9-19/h4-7,12-13,17-19,24,32H,8-11,14-16H2,1-3H3/t17-,18-,24-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO				lincs	LSM-17663;	;formula	C27H34FN3O5
chebi:92333				5-[(2-chloroanilino)methyl]-8-quinolinol		InChI=1S/C16H13ClN2O/c17-13-5-1-2-6-14(13)19-10-11-7-8-15(20)16-12(11)4-3-9-18-16/h1-9,19-20H,10H2	284.741	C1=CC=C(C(=C1)NCC2=C3C=CC=NC3=C(C=C2)O)Cl	C16H13ClN2O	SIQPSBPDNFPNKG-UHFFFAOYSA-N				lincs	LSM-2407;	;formula	C16H13ClN2O
chebi:73759				1,2-dimethylhydrazine dihydrochloride		133.02000	sym-dimethylhydrazine dihydrochloride	1,2-dimethylhydrazine dihydrochloride	C2H10Cl2N2	WLDRFJDGKMTPPV-UHFFFAOYSA-N	InChI=1S/C2H8N2.2ClH/c1-3-4-2;;/h3-4H,1-2H3;2*1H	Cl.Cl.CNNC	N,N'-dimethylhydrazine dihydrochloride	1,2-dimethylhydrazinium dichloride	1,2-dimethylhydrazine hydrochloride				cas	306-37-6;	;reaxys	3905684;	;formula	C2H10Cl2N2
chebi:63116				alpha-D-Gal-(1->3)-beta-D-Gal-(1->3)-D-GlcNAc		alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-D-GlcNAc	Galalpha1-3Galbeta1-3GlcNAc	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine	C20H35NO16	alphaGal1-3betaGal1-3GlcNAc	alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose	CGMBNPCAOYSHCK-BWARCVNOSA-N	InChI=1S/C20H35NO16/c1-5(25)21-9-16(11(27)7(3-23)33-18(9)32)36-20-15(31)17(12(28)8(4-24)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13+,14-,15-,16-,17+,18?,19-,20+/m1/s1	545.48900	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O	(Gal)2 (GlcNAc)1				kegg	G01040;	;pmid	9753344	10642605;	;formula	C20H35NO16
chebi:103916				2-[[(2,5-dichloro-3-thiophenyl)-oxomethyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide		CN1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3=C(SC(=C3)Cl)Cl	InChI=1S/C14H13Cl2N3O2S2/c1-19-3-2-6-8(5-19)22-14(10(6)12(17)20)18-13(21)7-4-9(15)23-11(7)16/h4H,2-3,5H2,1H3,(H2,17,20)(H,18,21)	C14H13Cl2N3O2S2	390.310	HBBCIGFGKJJWEX-UHFFFAOYSA-N				lincs	LSM-15269;	;formula	C14H13Cl2N3O2S2
chebi:74446				7-[(3S)-(3-amino-3-methoxycarbonyl)propyl]wyosine 5'-phosphate		COC(=O)[C@@H](N)CCc1c(C)nc2n(C)c3n(cnc3c(=O)n12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	InChI=1S/C19H27N6O10P/c1-8-10(5-4-9(20)18(29)33-3)25-16(28)12-15(23(2)19(25)22-8)24(7-21-12)17-14(27)13(26)11(35-17)6-34-36(30,31)32/h7,9,11,13-14,17,26-27H,4-6,20H2,1-3H3,(H2,30,31,32)/t9-,11+,13+,14+,17+/m0/s1	C19H27N6O10P	7-[(3S)-3-amino-4-methoxy-4-oxobutyl]-4,6-dimethyl-3-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one	WIEBWZUDVIPWHZ-JHTGIODLSA-N	530.42560		chebi:37010	chebi:25248		pmid	19287006;	;formula	C19H27N6O10P
chebi:114230				2-[4-(cyclohexylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione		C21H27N3O4	CC1CCC2C(C1)C(=O)N(C2=O)C3=CC(=C(C=C3)NC4CCCCC4)[N+](=O)[O-]	385.458	InChI=1S/C21H27N3O4/c1-13-7-9-16-17(11-13)21(26)23(20(16)25)15-8-10-18(19(12-15)24(27)28)22-14-5-3-2-4-6-14/h8,10,12-14,16-17,22H,2-7,9,11H2,1H3	LATQFWPCIRVICJ-UHFFFAOYSA-N				lincs	LSM-25691;	;formula	C21H27N3O4
chebi:69627				Hypocrellol F, (rel)-		556.77310	InChI=1S/C34H52O6/c1-21(36)38-19-23(9-12-29-34(8,20-35)40-29)24-13-17-33(7)26-10-11-27-30(3,4)28(39-22(2)37)15-16-31(27,5)25(26)14-18-32(24,33)6/h10,14,23-24,27-29,35H,9,11-13,15-20H2,1-8H3/t23-,24+,27-,28-,29+,31+,32+,33-,34-/m0/s1	C34H52O6	SHYHPAQWKHVTCD-ODKKFFQZSA-N	[H][C@@]1(CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]12C)OC(C)=O)[C@@H](CC[C@H]1O[C@@]1(C)CO)COC(C)=O				pmid	21995505;	;formula	C34H52O6
chebi:58555				S-acetylphosphopantotheine(2-)		CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])([O-])=O	C13H23N2O8PS	InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/p-2	AJFWMDFTVVFMHY-UHFFFAOYSA-L	S-acetylphosphopantotheine	N-[2-(acetylsulfanyl)ethyl]-N(3)-[2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-beta-alaninamide	398.36900				formula	C13H23N2O8PS
chebi:104859				1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C34H52N4O6	JCVAFPCEYZSYDX-UOJGMACNSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	InChI=1S/C34H52N4O6/c1-23(2)35-34(41)36-28-13-16-31-30(18-28)33(40)38(25(4)22-39)19-24(3)32(43-17-9-8-10-26(5)44-31)21-37(6)20-27-11-14-29(42-7)15-12-27/h11-16,18,23-26,32,39H,8-10,17,19-22H2,1-7H3,(H2,35,36,41)/t24-,25-,26+,32-/m1/s1	612.801		chebi:24995		lincs	LSM-16222;	;formula	C34H52N4O6
chebi:99498				(2R,3R,4R)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]-2-azetidinecarbonitrile		COC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3[C@@H](N[C@H]3C#N)CO	C18H18N2O2	BGJLKNVJWQWPQD-XYJFISCASA-N	294.348	InChI=1S/C18H18N2O2/c1-22-17-5-3-2-4-14(17)12-6-8-13(9-7-12)18-15(10-19)20-16(18)11-21/h2-9,15-16,18,20-21H,11H2,1H3/t15-,16-,18+/m0/s1				lincs	LSM-10877;	;formula	C18H18N2O2
chebi:119983				7-[(4-chlorophenyl)methylthio]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one		InChI=1S/C12H9ClN4OS2/c1-7-10(18)17-11(15-14-7)20-12(16-17)19-6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3	324.812	CVALHODZKLPIKF-UHFFFAOYSA-N	CC1=NN=C2N(C1=O)N=C(S2)SCC3=CC=C(C=C3)Cl	C12H9ClN4OS2		chebi:35683		lincs	LSM-31426;	;formula	C12H9ClN4OS2
chebi:102752				N-[(2S,4aS,12aS)-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclohexanecarboxamide		CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCCCC4)CC(=O)NCC5=CC=CC=C5F	InChI=1S/C30H36FN3O5/c1-34-25-13-12-22(16-28(35)32-17-20-9-5-6-10-24(20)31)39-27(25)18-38-26-14-11-21(15-23(26)30(34)37)33-29(36)19-7-3-2-4-8-19/h5-6,9-11,14-15,19,22,25,27H,2-4,7-8,12-13,16-18H2,1H3,(H,32,35)(H,33,36)/t22-,25-,27+/m0/s1	537.623	CEZHWMAQWNYMAY-RIACCQAKSA-N	C30H36FN3O5				lincs	LSM-14098;	;formula	C30H36FN3O5
chebi:100957				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		ZGJMWZDWXNCIBA-YZZKKUAISA-N	469.577	InChI=1S/C25H35N5O4/c1-6-11-30-14-17(2)23(33-5)15-29(4)25(32)20-12-19(7-8-22(20)34-16-18(30)3)28-24(31)21-13-26-9-10-27-21/h7-10,12-13,17-18,23H,6,11,14-16H2,1-5H3,(H,28,31)/t17-,18+,23+/m0/s1	C25H35N5O4	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@H]1C)C)OC)C		chebi:24995		lincs	LSM-12330;	;formula	C25H35N5O4
chebi:77016				(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate		(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC([O-])=O	(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate	MBMBGCFOFBJSGT-KUBAVDMBSA-M	InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-	C22H31O2	327.48090	(4Z,7Z,10Z,13Z,16Z,19Z)-DHA(1-)	C22:6(omega-3) (1-)		chebi:78060		reaxys	9224188;	;formula	C22H31O2
chebi:35808				citrate(2-)		hydrogen citrate	190.10764	C6H6O7	Hcit	Hcit(2-)		chebi:133748	chebi:36300		formula	C6H6O7
chebi:82484				1-Methylchrysene		InChI=1S/C19H14/c1-13-5-4-8-17-15(13)11-12-18-16-7-3-2-6-14(16)9-10-19(17)18/h2-12H,1H3	LQKGSLMFGWWLIU-UHFFFAOYSA-N	C19H14	Cc1cccc2c1ccc1c3ccccc3ccc21	242.31450				cas	3351-28-8;	;kegg	C19447;	;formula	C19H14
chebi:104640				N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		605.788	InChI=1S/C31H47N3O7S/c1-22-19-34(23(2)21-35)31(36)28-18-25(32(4)5)11-16-29(28)41-24(3)10-8-9-17-40-30(22)20-33(6)42(37,38)27-14-12-26(39-7)13-15-27/h11-16,18,22-24,30,35H,8-10,17,19-21H2,1-7H3/t22-,23-,24-,30-/m0/s1	C31H47N3O7S	OKIGVZMNGZVCJM-CQUCHYGKSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-16003;	;formula	C31H47N3O7S
chebi:110097				N-[[(4R,5S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		InChI=1S/C29H37N3O6S/c1-21-18-32(22(2)20-33)39(36,37)27-7-6-23(8-13-29(35)11-4-5-12-29)16-25(27)38-26(21)19-31(3)28(34)17-24-9-14-30-15-10-24/h6-7,9-10,14-16,21-22,26,33,35H,4-5,11-12,17-20H2,1-3H3/t21-,22+,26-/m1/s1	C29H37N3O6S	QKGFYTRNDUTRSH-TVZXLZGTSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@@H](C)CO	555.688		chebi:35618		lincs	LSM-21524;	;formula	C29H37N3O6S
chebi:119287				LSM-30736		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@@H](C)CO	536.684	LHOOKUAZFMTYME-AFKLWXAFSA-N	C30H36N2O5S	InChI=1S/C30H36N2O5S/c1-21-13-15-25(16-14-21)38(35,36)31(4)18-29-22(2)17-32(23(3)19-33)30(34)28-12-8-7-11-27(28)26-10-6-5-9-24(26)20-37-29/h5-16,22-23,29,33H,17-20H2,1-4H3/t22-,23+,29+/m1/s1		chebi:35358		lincs	LSM-30736;	;formula	C30H36N2O5S
chebi:126544				1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		InChI=1S/C28H40N4O5/c1-18(2)29-28(35)30-22-9-12-25-24(13-22)27(34)32(20(4)17-33)14-19(3)26(37-25)16-31(5)15-21-7-10-23(36-6)11-8-21/h7-13,18-20,26,33H,14-17H2,1-6H3,(H2,29,30,35)/t19-,20+,26-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)OC)[C@H](C)CO	C28H40N4O5	ZELRDESQNQXQCO-UNVFRBQDSA-N	512.642				lincs	LSM-38108;	;formula	C28H40N4O5
chebi:126945				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		C31H38N4O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO	546.658	AGTOXIQHWXFKCO-SYZUXVNWSA-N	InChI=1S/C31H38N4O5/c1-21-17-35(22(2)20-36)30(37)16-25-15-26(33-31(38)24-11-13-32-14-12-24)7-10-28(25)40-29(21)19-34(3)18-23-5-8-27(39-4)9-6-23/h5-15,21-22,29,36H,16-20H2,1-4H3,(H,33,38)/t21-,22-,29-/m0/s1		chebi:25529		lincs	LSM-38508;	;formula	C31H38N4O5
chebi:102084				N-[(2R,3R,6R)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-cyclopropylacetamide		394.893	C1C[C@H]([C@@H](O[C@H]1CC(=O)NCC2=CC=C(C=C2)Cl)CO)NC(=O)CC3CC3	InChI=1S/C20H27ClN2O4/c21-15-5-3-14(4-6-15)11-22-19(25)10-16-7-8-17(18(12-24)27-16)23-20(26)9-13-1-2-13/h3-6,13,16-18,24H,1-2,7-12H2,(H,22,25)(H,23,26)/t16-,17-,18+/m1/s1	QFAVGRCFIOJHOR-KURKYZTESA-N	C20H27ClN2O4				lincs	LSM-13444;	;formula	C20H27ClN2O4
chebi:46007				(2-O,3-C-methylene-5-O-phosphonoarabinofuranosyl)thymine		[(1R,2R,4R,5S)-1-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,6-dioxabicyclo[3.2.0]hept-2-yl]methyl dihydrogen phosphate	C11H15N2O9P	350.21864	InChI=1S/C11H15N2O9P/c1-5-2-13(10(15)12-8(5)14)9-7-11(16,4-20-7)6(22-9)3-21-23(17,18)19/h2,6-7,9,16H,3-4H2,1H3,(H,12,14,15)(H2,17,18,19)/t6-,7-,9-,11-/m1/s1	[H]O[C@@]12C([H])([H])O[C@]1([H])[C@@]([H])(O[C@]2([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])c(c(=O)n([H])c1=O)C([H])([H])[H]	2'-O,3'-C-METHYLENE-ARABINOFURANOSYL-THYMINE-5'-MONOPHOSPHATE	PZOSKPASRDLNLU-LUQPRHOASA-N				pdbechem	TLB;	;formula	C11H15N2O9P
chebi:64460				4-diazoniobenzenesulfonate		184.17300	p-azobenzenesulfonate	p-diazoniobenzenesulfonate	para-azobenzenesulfonate	C6H4N2O3S	4-diazoniobenzenesulfonate	InChI=1S/C6H4N2O3S/c7-8-5-1-3-6(4-2-5)12(9,10)11/h1-4H	UEUIKXVPXLWUDU-UHFFFAOYSA-N	1-benzenediazonium-4-sulfonate	[O-]S(=O)(=O)c1ccc(cc1)[N+]#N	4-DBSA				pmid	13912955;	;formula	C6H4N2O3S;	;reaxys	1842703
chebi:48220				2,4-dichlorobenzyl alcohol		177.02734	OCc1ccc(Cl)cc1Cl	2,4-dichlorobenzyl alcohol	InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2	Dybenal	2,4-dichlorobenzenemethanol	(2,4-dichlorophenyl)methanol	C7H6Cl2O	DBHODFSFBXJZNY-UHFFFAOYSA-N		chebi:23697	chebi:22743		beilstein	1448652;	;cas	1777-82-8;	;gmelin	603029;	;formula	C7H6Cl2O
chebi:40211				6-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-5-thioxo-5,6-dihydro-7H-thieno[2',3':4,5]pyrrolo[1,2-c]imidazol-7-one		InChI=1S/C21H20N4O4S2/c26-20-17-13-19-16(12-18(31-19)14-3-1-4-15(11-14)25(27)28)24(17)21(30)23(20)6-2-5-22-7-9-29-10-8-22/h1,3-4,11-13H,2,5-10H2	5-(3-MORPHOLIN-4-YL-PROPYL)-2-(3-NITRO-PHENYL)-4-THIOXO-4,5-DIHYDRO-1-THIA-3B,5-DIAZA-CYCLOPENTA[A]PENTALEN-6-ONE	6-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-5-thioxo-5,6-dihydro-7H-thieno[2',3':4,5]pyrrolo[1,2-c]imidazol-7-one	UXGUZFZBZPPZGL-UHFFFAOYSA-N	C21H20N4O4S2	456.54006	[H]c1c([H])c(c([H])c(c1[H])[N+]([O-])=O)-c1sc2c([H])c3C(=O)N(C(=S)n3c2c1[H])C([H])([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H]				pdbechem	703;	;formula	C21H20N4O4S2
chebi:109827				4-amino-2-(butylthio)-5-pyrimidinecarboxylic acid ethyl ester		InChI=1S/C11H17N3O2S/c1-3-5-6-17-11-13-7-8(9(12)14-11)10(15)16-4-2/h7H,3-6H2,1-2H3,(H2,12,13,14)	CCCCSC1=NC=C(C(=N1)N)C(=O)OCC	255.338	ZGIWBBOWHHBPTF-UHFFFAOYSA-N	C11H17N3O2S		chebi:78574		lincs	LSM-21255;	;formula	C11H17N3O2S
chebi:62957				1D-myo-inositol bis(diphosphate) trisphosphate		myo-inositol bis(diphosphate) trisphosphate	1D-myo-inositol bis(diphosphate) trisphosphates		chebi:25450		
chebi:9466				Testosterone propionate		344.489	CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	Testosterone propionate	PDMMFKSKQVNJMI-BLQWBTBKSA-N	InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1	C22H32O3				cas	57-85-2;	;kegg	C08158	D00959;	;formula	C22H32O3
chebi:79424				p-(3,4-Dihydro-6-methoxy-2-naphthyl)phenol		C17H16O2	JDCCZPOXMJXBKS-UHFFFAOYSA-N	252.30770	InChI=1S/C17H16O2/c1-19-17-9-6-14-10-13(2-3-15(14)11-17)12-4-7-16(18)8-5-12/h4-11,18H,2-3H2,1H3	COc1ccc2C=C(CCc2c1)c1ccc(O)cc1				kegg	C14897;	;formula	C17H16O2
chebi:97895				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		563.609	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)F)C(=O)NCC(F)(F)F	WZDAFVZLMKVKDS-YMUVDJRFSA-N	InChI=1S/C28H29F4N3O3S/c1-27(2,3)39(38)35-15-20-14-22(26(37)33-16-28(30,31)32)34-25(24(20)23(35)10-11-36)19-8-4-6-17(12-19)18-7-5-9-21(29)13-18/h4-9,12-14,23,36H,10-11,15-16H2,1-3H3,(H,33,37)/t23-,39-/m0/s1	C28H29F4N3O3S				lincs	LSM-9274;	;formula	C28H29F4N3O3S
chebi:120443				1-[(2,4-dichlorophenyl)methoxy]benzotriazole		C13H9Cl2N3O	InChI=1S/C13H9Cl2N3O/c14-10-6-5-9(11(15)7-10)8-19-18-13-4-2-1-3-12(13)16-17-18/h1-7H,8H2	OFKCNDXFHQAWGJ-UHFFFAOYSA-N	294.136	C1=CC=C2C(=C1)N=NN2OCC3=C(C=C(C=C3)Cl)Cl				lincs	LSM-31886;	;formula	C13H9Cl2N3O
chebi:53550				poly(propylene)		1-Propene homopolymer	(C3H6)n	poly(prop-1-ene)	polypropylene	poly(1-methylethylene)	polypropene	Polypropylene	PP	Polipropene 25	poly(propene)				cas	9003-07-0;	;beilstein	8190492;	;kegg	D05545	C19505;	;formula	(C3H6)n
chebi:102145				LSM-13504		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CSC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	C30H35N3O5S2	XFTZCOPLMXQWPM-ISCCLHIJSA-N	581.749	InChI=1S/C30H35N3O5S2/c1-20-15-33(21(2)17-34)30(35)29-28(25-11-7-8-12-26(25)32(29)4)24-10-6-5-9-22(24)18-38-27(20)16-31(3)40(36,37)23-13-14-39-19-23/h5-14,19-21,27,34H,15-18H2,1-4H3/t20-,21+,27-/m0/s1		chebi:46867		lincs	LSM-13504;	;formula	C30H35N3O5S2
chebi:69644				Lonijaposide F		C24H29NO11	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\\C=C\\c2cc(c[n+](CC)c2)C([O-])=O)[C@H]1C=C)C(O)=O	507.48720	KKLONPANWKAOPP-DFEUVTCYSA-N	InChI=1S/C24H29NO11/c1-3-14-15(6-5-12-7-13(21(30)31)9-25(4-2)8-12)16(22(32)33)11-34-23(14)36-24-20(29)19(28)18(27)17(10-26)35-24/h3,5-9,11,14-15,17-20,23-24,26-29H,1,4,10H2,2H3,(H-,30,31,32,33)/b6-5+/t14-,15+,17-,18-,19+,20-,23+,24+/m1/s1				pmid	21942812;	;formula	C24H29NO11
chebi:75571		chebi:75613		3-arachidonoyl-sn-glycerol		3-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycerol	sn-3-arachidonoyl monoglyceride	MG (0:0/0:0/20:4(n-6))	InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-/t22-/m1/s1	378.54540	3-monoarachidonoyl-sn-glycerol	DCPCOKIYJYGMDN-NZRYSPDRSA-N	C23H38O4	(2R)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OC[C@H](O)CO		chebi:64760	chebi:75612		reaxys	9229410;	;formula	C23H38O4;	;pmid	12166944
chebi:84152				1-octadecanoyl-2-(3Z,6Z,9Z,12Z,15Z,18Z-docosahexaenoyl)-sn-glycero-3-phosphoserine		PSer(18:0/22:6(3Z,6Z,9Z,12Z,15Z,18Z))	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC	VENABCPSJOVGEF-NQQSJJLXSA-N	C46H78NO10P	PS(18:0/22:6(3Z,6Z,9Z,12Z,15Z,18Z))	InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,22,24,28,30,34,36,42-43H,3-6,8,10-12,14,16-18,21,23,25-27,29,31-33,35,37-41,47H2,1-2H3,(H,50,51)(H,52,53)/b9-7-,15-13-,20-19-,24-22-,30-28-,36-34-/t42-,43+/m1/s1	1-stearoyl-2-(3Z,6Z,9Z,12Z,15Z,18Z-docosahexaenoyl)-sn-glycero-3-phosphoserine	836.08600	O-{[(2R)-2-[(3Z,6Z,9Z,12Z,15Z,18Z)-docosa-3,6,9,12,15,18-hexaenoyloxy]-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}-L-serine		chebi:11750		pmid	24362891;	;formula	C46H78NO10P
chebi:62706				Man-1-2-Ins-1-P-Cer(d18:0/26:0)		CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC	InChI=1S/C56H110NO16P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(60)57-43(44(59)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)42-70-74(68,69)73-55-52(66)50(64)49(63)51(65)54(55)72-56-53(67)48(62)47(61)45(41-58)71-56/h43-45,47-56,58-59,61-67H,3-42H2,1-2H3,(H,57,60)(H,68,69)/t43-,44+,45+,47+,48-,49+,50+,51-,52+,53-,54+,55+,56?/m0/s1	MIPC-1	ULGWLVJPHSVAOJ-MIMKHQOHSA-N	(2S,3S)-2-(hexacosanoylamino)-3-hydroxyoctadecanyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate	mannose-inositol-P-ceramide-A	MIPC-A	1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-2-(hexacosanoylamino)-3-hydroxyoctadecanyl hydrogen phosphate]	1084.44350	C56H110NO16P		chebi:25168		formula	C56H110NO16P
chebi:31945				Oxeladin citrate		C20H34NO3.C6H7O7	Oxeladin citrate				cas	52432-72-1;	;kegg	D01576;	;formula	C20H34NO3.C6H7O7
chebi:122037				4-acetyl-1-[2-(1H-indol-3-yl)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione		BUBNEQVDYCGNPB-UHFFFAOYSA-N	C23H22N2O4	CC(=O)C1C(N(C(=O)C1=O)CCC2=CNC3=CC=CC=C32)C4=CC(=CC=C4)OC	390.433	InChI=1S/C23H22N2O4/c1-14(26)20-21(15-6-5-7-17(12-15)29-2)25(23(28)22(20)27)11-10-16-13-24-19-9-4-3-8-18(16)19/h3-9,12-13,20-21,24H,10-11H2,1-2H3				lincs	LSM-33480;	;formula	C23H22N2O4
chebi:84052				resveratrol glucuronide sulfate		C20H20O12S	484.43100		chebi:25704	chebi:15341	chebi:37919		formula	C20H20O12S
chebi:92008				N-[3-(1,3-benzothiazol-2-yl)-5-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide		CZIACNCULOWAAI-UHFFFAOYSA-N	C18H19N3OS2	357.496	CC(C)N1CC2=C(C1)SC(=C2C3=NC4=CC=CC=C4S3)NC(=O)C	InChI=1S/C18H19N3OS2/c1-10(2)21-8-12-15(9-21)24-17(19-11(3)22)16(12)18-20-13-6-4-5-7-14(13)23-18/h4-7,10H,8-9H2,1-3H3,(H,19,22)				lincs	LSM-1979;	;formula	C18H19N3OS2
chebi:102293				2-[(2R,4aS,12aS)-8-[[(4-chloroanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		C30H38ClN5O5	XIGYLWQKLZSYNZ-NRRYGQPISA-N	InChI=1S/C30H38ClN5O5/c1-35-25-11-10-23(18-28(37)32-13-16-36-14-3-2-4-15-36)41-27(25)19-40-26-12-9-22(17-24(26)29(35)38)34-30(39)33-21-7-5-20(31)6-8-21/h5-9,12,17,23,25,27H,2-4,10-11,13-16,18-19H2,1H3,(H,32,37)(H2,33,34,39)/t23-,25+,27-/m1/s1	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=C(C=C4)Cl)CC(=O)NCCN5CCCCC5	584.107				lincs	LSM-13646;	;formula	C30H38ClN5O5
chebi:124878				N-[(2S,3R)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		LXCWKQPRIQQYET-RZIGYZOXSA-N	C31H42FN5O6	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO	InChI=1S/C31H42FN5O6/c1-21-18-37(22(2)20-38)30(40)17-23-16-26(33-29(39)10-11-36-12-14-42-15-13-36)8-9-27(23)43-28(21)19-35(3)31(41)34-25-6-4-24(32)5-7-25/h4-9,16,21-22,28,38H,10-15,17-20H2,1-3H3,(H,33,39)(H,34,41)/t21-,22+,28-/m1/s1	599.695				lincs	LSM-36320;	;formula	C31H42FN5O6
chebi:115243				N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C	InChI=1S/C22H33N3O6/c1-14-10-25(16(3)26)15(2)12-31-19-8-7-17(23-21(27)13-29-5)9-18(19)22(28)24(4)11-20(14)30-6/h7-9,14-15,20H,10-13H2,1-6H3,(H,23,27)/t14-,15-,20+/m0/s1	C22H33N3O6	IPCOCSCQFWJAQB-AUSJPIAWSA-N	435.515		chebi:24995		lincs	LSM-26700;	;formula	C22H33N3O6
chebi:58091				deacetylisoipecoside(1+)		InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1	deacetylisoipecoside cation	524.53760	[H][C@@]1(C[C@]2([H])C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)[NH2+]CCc2cc(O)c(O)cc12	MTAVTRZTGFLKSC-ONGZBVEHSA-O	(2S,3R,4S)-4-{[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}-3-ethenyl-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl beta-D-glucopyranoside	C25H34NO11				formula	C25H34NO11
chebi:44811				2-O-acetyl-1-O-hexadecyl-sn-glycero-3-phosphocholine		C16:0 PAF	C16 PAF	(R)-7-(acetyloxy)-4-hydroxy-N,N,N-trimethyl-3,5,9-trioxa-4-phosphapentacosan-1-aminium hydroxide inner salt 4-oxide	C26H54NO7P	PAF	CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O	HVAUUPRFYPCOCA-AREMUKBSSA-N	platelet-activating factor	(2R)-2-acetoxy-3-(hexadecyloxy)propyl 2-(trimethylammonio)ethyl phosphate	Platelet activating factor	523.68320	1-O-hexadecyl PAF	1-O-hexadecyl-platelet-activating factor	C16-PAF	1-O-hexadecyl-2-acetyl-sn-glyceryl-3-phosphorylcholine	1-O-hexadecyl-2-O-acetyl-sn-glyceryl-3-phosphorylcholine	InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1	1-hexadecyl-2-acetyl-sn-glycero-3-phosphocholine	platelet-activating factor C16	1-O-hexadecyl-2-acetyl-sn-glycero-3-phosphocholine	1-O-hexadecyl-2-O-acetyl-sn-glycero-3-phosophocholine		chebi:36707		wikipedia	Platelet-activating_factor;	;pdbechem	PFS;	;formula	C26H54NO7P;	;lipid_maps_instance	LMGP01020046;	;cas	74389-68-7;	;drugbank	DB02261;	;pmid	23169529	22924390	19075994	21804199	19827129	20431963	21347278;	;reaxys	3574588
chebi:37888				(1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid		(1R,2S)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylic acid	cis-1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate	PUCYIVFXTPWJDD-CAHLUQPWSA-N	O[C@H]1C=CC=C[C@]1(O)C(O)=O	cis-1,6-Dihydroxy-2,4-cyclohexadiene-1-carboxylic acid	(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid	InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m0/s1	156.13602	C7H8O4		chebi:18340		beilstein	10335631;	;kegg	C06321;	;formula	C7H8O4
chebi:59139				gibberellin carboxylic acid anion		gibberellin monocarboxylic acid anions		chebi:29067		formula	
chebi:30419				stannane		stannane	122.74176	SnH4	H4Sn	tetrahydridotin	[H][Sn]([H])([H])[H]	KXCAEQNNTZANTK-UHFFFAOYSA-N	tin tetrahydride	[SnH4]	InChI=1S/Sn.4H				cas	2406-52-2;	;gmelin	783;	;formula	H4Sn
chebi:59874				N-acyl-L-alpha-amino acid anion		C3H2NO3R2	an N-acyl-L-amino acid	N-acyl-L-alpha-amino acid(1-)	[O-]C(=O)[C@H]([*])NC([*])=O	100.05290		chebi:29067		formula	C3H2NO3R2
chebi:132026				20-HETrE(1-)		(5Z,8Z,11Z)-20-hydroxyicosatrienoate	20-hydroxy-(5Z,8Z,11Z)-eicosatrienoate	(5Z,8Z,11Z)-20-hydroxyeicosatrienoate	321.475	C20H33O3	InChI=1S/C20H34O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6,10,12,21H,2,5,7-9,11,13-19H2,(H,22,23)/p-1/b3-1-,6-4-,12-10-	(5Z,8Z,11Z)-20-hydroxyicosa-5,8,11-trienoate	LPMWIQNZVQKTBR-DYRGNDFMSA-M	20-hydroxy-(5Z,8Z,11Z)-icosatrienoate	C(CCC([O-])=O)/C=C\\C/C=C\\C/C=C\\CCCCCCCCO		chebi:76307	chebi:62937	chebi:57560	chebi:131871		pmid	18577768;	;formula	C20H33O3
chebi:42665				4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile		O[C@H](Cc1ccc(F)cc1)[C@H](c1ccc(cc1)C#N)n1cncn1	InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m1/s1	C18H15FN4O	SLJZVZKQYSKYNV-MSOLQXFVSA-N	4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile	322.33630		chebi:35681		pdb	2C1P;	;pmid	16427081;	;formula	C18H15FN4O
chebi:101389				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		496.646	C22H32N4O5S2	InChI=1S/C22H32N4O5S2/c1-15-11-26(13-21-23-8-9-32-21)16(2)14-31-19-10-17(24-33(5,28)29)6-7-18(19)22(27)25(3)12-20(15)30-4/h6-10,15-16,20,24H,11-14H2,1-5H3/t15-,16-,20+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=NC=CS3	ILRMXYQNFGXKSX-TWOQFEAHSA-N		chebi:24995		lincs	LSM-12752;	;formula	C22H32N4O5S2
chebi:95838				N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		CFEPXBTYRQWTEY-PWHSHALESA-N	InChI=1S/C25H36N4O6S2/c1-18-13-29(19(2)16-30)36(31,32)24-11-10-21(20-8-6-5-7-9-20)12-22(24)35-23(18)14-28(4)37(33,34)25-15-27(3)17-26-25/h8,10-12,15,17-19,23,30H,5-7,9,13-14,16H2,1-4H3/t18-,19-,23+/m1/s1	552.710	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@H](C)CO	C25H36N4O6S2		chebi:35618		lincs	LSM-7217;	;formula	C25H36N4O6S2
chebi:110536				N-[(4R,7S,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3	InChI=1S/C27H43N3O5/c1-19-14-30(15-21-9-7-6-8-10-21)20(2)17-35-24-12-11-22(28-26(31)18-33-4)13-23(24)27(32)29(3)16-25(19)34-5/h11-13,19-21,25H,6-10,14-18H2,1-5H3,(H,28,31)/t19-,20+,25+/m0/s1	BLKNSIVDUMMEFS-WZOHSFFVSA-N	C27H43N3O5	489.648		chebi:24995		lincs	LSM-21983;	;formula	C27H43N3O5
chebi:76309				omega-oxo fatty acid anion		an omega-oxo fatty acid	C2HO3R	[O-]C(=O)[*]C=O	omega-keto fatty acid anion		chebi:59836		formula	C2HO3R
chebi:72560				Ins-1-P-Cer(d20:0/28:0)(1-)		(2S,3R)-3-hydroxy-2-(octacosanoylamino)icosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	C54H107NO11P	QABBWXXWMDJNJE-QAFRALNUSA-M	IPC-A 20:0/28:0	InChI=1S/C54H108NO11P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-48(57)55-46(45-65-67(63,64)66-54-52(61)50(59)49(58)51(60)53(54)62)47(56)43-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h46-47,49-54,56,58-62H,3-45H2,1-2H3,(H,55,57)(H,63,64)/p-1/t46-,47+,49-,50-,51+,52+,53+,54-/m0/s1	inositol-P-ceramide-A (20:0/28:0)	977.40180	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC		chebi:72460		formula	C54H107NO11P
chebi:98704				LSM-10083		497.589	C1CC(C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C=CC5=CC=CC=C5)[C@@H]3N2CC6=CN=CN=C6)CO	C29H31N5O3	InChI=1S/C29H31N5O3/c35-17-24-23-16-33-25(12-11-21(29(33)37)10-9-19-5-2-1-3-6-19)26(23)34(15-20-13-30-18-31-14-20)27(24)28(36)32-22-7-4-8-22/h1-3,5-6,9-14,18,22-24,26-27,35H,4,7-8,15-17H2,(H,32,36)/t23-,24-,26+,27-/m0/s1	FXEKXDJWVVQJEU-ATJLQDCWSA-N		chebi:22475		lincs	LSM-10083;	;formula	C29H31N5O3
chebi:29886				trioxidobromine(1+)		O=[Br+](=O)=O	127.90220	InChI=1S/BrO3/c2-1(3)4/q+1	[BrO3](+)	HRSZNUPGQVVJAR-UHFFFAOYSA-N	BrO3	trioxidobromine(1+)	BrO3(+)				formula	BrO3
chebi:87829				2''-O-glutaryl-ADP-D-ribose(3-)		2''-O-glutaryl-ADP-D-ribose	InChI=1S/C20H29N5O17P2/c21-17-12-18(23-6-22-17)25(7-24-12)19-15(31)13(29)8(39-19)4-37-43(33,34)42-44(35,36)38-5-9-14(30)16(20(32)40-9)41-11(28)3-1-2-10(26)27/h6-9,13-16,19-20,29-32H,1-5H2,(H,26,27)(H,33,34)(H,35,36)(H2,21,22,23)/p-3/t8-,9-,13-,14-,15-,16-,19-,20?/m1/s1	670.392	C20H26N5O17P2	O1C(O)[C@H](OC(CCCC([O-])=O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]	YKONEZRCCFZUGL-GCGJIVQHSA-K				pmid	24703693;	;formula	C20H26N5O17P2
chebi:78870				sodium nitrite		LPXPTNMVRIOKMN-UHFFFAOYSA-M	NaNO2	Natrium nitrit	Nitrite de sodium	InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1	sodium nitrite	NNaO2	[Na+].[O-]N=O	68.99530	Nitrito sodico				wikipedia	Sodium_nitrite;	;kegg	D05865;	;formula	NNaO2;	;cas	7632-00-0;	;pmid	24363302	24898570	24266433	24639423	24535441	24861891	24878382	24929713	24834717	24333935	24200576	24658348;	;reaxys	906771
chebi:131151				LSM-42746		455.552	MIIOCKBGBOQOLF-YYADALCUSA-N	C27H29N5O2	InChI=1S/C27H29N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,28H,6,10,15-16,31H2,1-2H3,(H,29,30)/b26-21+	CN(C)CCOC1=CC=C(C=C1)C2=N/C(=C/3\\C=CC4=C(CCC4=C3)[NH2+][O-])/C(=C5C=CNC=C5)N2				lincs	LSM-42746;	;formula	C27H29N5O2
chebi:87298				1,1,5-trimethyl-1,2-dihydronaphthalene		172.26610	Cc1cccc2c1C=CCC2(C)C	1,1,5-trimethyl-1,2-dihydronaphthalene	InChI=1S/C13H16/c1-10-6-4-8-12-11(10)7-5-9-13(12,2)3/h4-8H,9H2,1-3H3	HUXNLKAQKLGSAF-UHFFFAOYSA-N	C13H16				formula	C13H16
chebi:130150				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		BIPWQDPXNYPYPT-SRGWNRLKSA-N	519.612	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	InChI=1S/C25H33N3O7S/c1-16-11-28(17(2)14-29)25(30)20-10-19(26-36(4,31)32)6-8-21(20)35-24(16)13-27(3)12-18-5-7-22-23(9-18)34-15-33-22/h5-10,16-17,24,26,29H,11-15H2,1-4H3/t16-,17+,24-/m0/s1	C25H33N3O7S		chebi:35358		lincs	LSM-41700;	;formula	C25H33N3O7S
chebi:25958				phenanthrenediyl bissulfate		phenanthrenediyl bissulfates	C14H8O8S2		chebi:37919		formula	C14H8O8S2
chebi:129454				2-[(3S,6aR,8R,10aR)-1-(2-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-methylacetamide		InChI=1S/C18H25ClN2O6S/c1-20-18(23)8-13-6-7-15-16(27-13)11-26-10-12(22)9-21(15)28(24,25)17-5-3-2-4-14(17)19/h2-5,12-13,15-16,22H,6-11H2,1H3,(H,20,23)/t12-,13+,15+,16-/m0/s1	CNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2S(=O)(=O)C3=CC=CC=C3Cl)O	C18H25ClN2O6S	VNKPIXQPVYVBER-XNISGKROSA-N	432.921		chebi:35358		lincs	LSM-41005;	;formula	C18H25ClN2O6S
chebi:48032				4-methylene-D-glutamic acid		RCCMXKJGURLWPB-SCSAIBSYSA-N	159.14000	InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/t4-/m1/s1	C6H9NO4	(2R)-2-amino-4-methylidenepentanedioic acid	4-methylidene-D-glutamic acid	N[C@H](CC(=C)C(O)=O)C(O)=O		chebi:16733	chebi:48029		beilstein	1724835;	;formula	C6H9NO4
chebi:62519				(2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol		405.61230	aminopentol	HFB1	C22H47NO5	UWWVLQOLROBFTD-GADKELDLSA-N	InChI=1S/C22H47NO5/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-22,24-28H,5-14,23H2,1-4H3/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1	CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N	AP1				cas	145040-09-1;	;reaxys	7077036;	;metacyc	CPD-13182;	;formula	C22H47NO5;	;pmid	9668088	19922747
chebi:83993				1-[2-(2,4-dichlorophenyl)pentyl]1,2,4-triazole		CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl	WKBPZYKAUNRMKP-UHFFFAOYSA-N	1-[2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole	C13H15Cl2N3	InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3	284.18400		chebi:23697		formula	C13H15Cl2N3
chebi:105624				1-[[5-(hydroxymethyl)-2-methyl-3-oxo-4-pyridinylidene]methylamino]-3-(4-propan-2-ylphenyl)thiourea		358.460	C18H22N4O2S	MCFMASFZUAWIEL-UHFFFAOYSA-N	InChI=1S/C18H22N4O2S/c1-11(2)13-4-6-15(7-5-13)21-18(25)22-20-9-16-14(10-23)8-19-12(3)17(16)24/h4-9,11,20,23H,10H2,1-3H3,(H2,21,22,25)	CC1=NC=C(C(=CNNC(=S)NC2=CC=C(C=C2)C(C)C)C1=O)CO				lincs	LSM-16987;	;formula	C18H22N4O2S
chebi:132508				N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine		N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-taurine	2-{[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]amino}ethane-1-sulfonic acid	443.599	InChI=1S/C22H37NO6S/c1-2-3-13-16-21(29-25)17-14-11-9-7-5-4-6-8-10-12-15-18-22(24)23-19-20-30(26,27)28/h4-5,8-11,14,17,21,25H,2-3,6-7,12-13,15-16,18-20H2,1H3,(H,23,24)(H,26,27,28)/b5-4-,10-8-,11-9-,17-14+/t21-/m0/s1	N-[15(S)-HPETE]-taurine	N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl]-taurine	MGJLNRAMOCXZAS-BPVVGZHASA-N	N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl]taurine	C(CCC)C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(NCCS(O)(=O)=O)=O)OO	C22H37NO6S		chebi:132474		pmid	18311922;	;formula	C22H37NO6S
chebi:95948				1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea		InChI=1S/C24H33F3N6O4/c1-16-11-33(17(2)14-34)22(35)9-6-10-32-12-18(29-30-32)15-37-21(16)13-31(3)23(36)28-20-8-5-4-7-19(20)24(25,26)27/h4-5,7-8,12,16-17,21,34H,6,9-11,13-15H2,1-3H3,(H,28,36)/t16-,17-,21-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3C(F)(F)F)N=N2)[C@H](C)CO	526.553	C24H33F3N6O4	DTQFALQSFDATTM-CBGDNZLLSA-N		chebi:24995		lincs	LSM-7327;	;formula	C24H33F3N6O4
chebi:125457				13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol		C18H24O3	288.382	InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3	CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O	PROQIPRRNZUXQM-UHFFFAOYSA-N				lincs	LSM-36949;	;formula	C18H24O3
chebi:81835				Glyphosate-monoammonium		186.10360	N.OC(=O)CNCP(O)(O)=O	PDYXIVPKOMYDOK-UHFFFAOYSA-N	C3H11N2O5P	InChI=1S/C3H8NO5P.H3N/c5-3(6)1-4-2-10(7,8)9;/h4H,1-2H2,(H,5,6)(H2,7,8,9);1H3				cas	40465-66-5;	;kegg	C18565;	;formula	C3H11N2O5P
chebi:110672				N-[(5S,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide		InChI=1S/C29H39N3O5/c1-19-15-32(16-21-9-10-21)20(2)18-37-26-14-23(30-28(33)22-7-6-8-24(13-22)35-4)11-12-25(26)29(34)31(3)17-27(19)36-5/h6-8,11-14,19-21,27H,9-10,15-18H2,1-5H3,(H,30,33)/t19-,20+,27+/m0/s1	C29H39N3O5	509.638	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4	MBZIAPCTYFYNLY-ASHZAFPQSA-N		chebi:24995		lincs	LSM-22117;	;formula	C29H39N3O5
chebi:131058				1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone		InChI=1S/C21H29N3O3/c1-3-4-18(26)24-9-7-21(8-10-24)13-22-17(12-25)20-19(21)15-6-5-14(27-2)11-16(15)23-20/h5-6,11,17,22-23,25H,3-4,7-10,12-13H2,1-2H3/t17-/m1/s1	SAXTURHULWJRBV-QGZVFWFLSA-N	371.474	C21H29N3O3	CCCC(=O)N1CCC2(CC1)CN[C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO				lincs	LSM-42606;	;formula	C21H29N3O3
chebi:93368				2-(1-piperazinyl)quinoline		C1CN(CCN1)C2=NC3=CC=CC=C3C=C2	InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2	213.279	XRXDAJYKGWNHTQ-UHFFFAOYSA-N	C13H15N3				lincs	LSM-3747;	;formula	C13H15N3
chebi:16641		chebi:4890	chebi:14225	chebi:23986		ethyl (R)-3-hydroxyhexanoate		160.21084	ethyl (3R)-3-hydroxyhexanoate	Ethyl (R)-3-hydroxyhexanoate	InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m1/s1	LYRIITRHDCNUHV-SSDOTTSWSA-N	CCC[C@@H](O)CC(=O)OCC	C8H16O3		chebi:23997		kegg	C03864;	;reaxys	3601638;	;formula	C8H16O3
chebi:95585				N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		C29H39N3O5	BHKYXVBLKIOFCQ-OUDXUNEISA-N	509.638	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)C4CCCCC4)[C@H](C)CO	InChI=1S/C29H39N3O5/c1-19-16-32(20(2)18-33)29(35)25-14-23(21-10-12-24(36-4)13-11-21)15-30-27(25)37-26(19)17-31(3)28(34)22-8-6-5-7-9-22/h10-15,19-20,22,26,33H,5-9,16-18H2,1-4H3/t19-,20+,26+/m0/s1				lincs	LSM-6964;	;formula	C29H39N3O5
chebi:33574		chebi:22458	chebi:43720	chebi:1902		4-methylthio-2-oxobutanoic acid		alpha-oxo-gamma-methylthiobutyric acid	2-Keto-4-methylthiobutyric acid	2-Oxo-4-methylthiobutanoate	4-Methylthio-2-oxobutanoic acid	2-oxomethionine	4-(methylsulfanyl)-2-oxobutanoic acid	4-methylthio-2-oxobutanoic acid	C5H8O3S	InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)	SXFSQZDSUWACKX-UHFFFAOYSA-N	148.18122	CSCCC(=O)C(O)=O	4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID	2-keto-4-methylthiobutyric acid	4-Methylthio-2-oxobutanoate		chebi:35910	chebi:33576		beilstein	1754666;	;pdbechem	KMT;	;kegg	C01180;	;formula	C5H8O3S	148.18122;	;lipid_maps_instance	LMFA01060170;	;cas	583-92-6;	;drugbank	DB02238;	;knapsack	C00007474
chebi:50290				sapphyrin PCI-2052		ZXLRAQSZKDFWSI-QDQPLYFISA-N	CCc1c(CC)c2cc3nc(cc4[nH]c(c(C)c4C)c4[nH]c(cc5nc(cc1[nH]2)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c5C)c(C)c4C)c(C)c3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC	[(6Z,11Z,15Z,20Z)-13,14-diethyl-3,4,8,19,23,24-hexamethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropane-3,1-diyl bis(bis{2-[2-(2-methoxyethoxy)ethoxy]ethyl}carbamate)	C70H107N7O16	InChI=1S/C70H107N7O16/c1-13-55-56(14-2)64-48-66-58(18-16-24-93-70(79)77(21-27-86-39-43-90-35-31-82-11)22-28-87-40-44-91-36-32-83-12)54(8)62(72-66)46-60-50(4)52(6)68(75-60)67-51(5)49(3)59(74-67)45-61-53(7)57(65(71-61)47-63(55)73-64)17-15-23-92-69(78)76(19-25-84-37-41-88-33-29-80-9)20-26-85-38-42-89-34-30-81-10/h45-48,73-75H,13-44H2,1-12H3/b59-45-,60-46-,61-45-,62-46-,63-47-,64-48-,65-47-,66-48-,68-67-	1302.63616				formula	C70H107N7O16
chebi:107006				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27-,33-/m0/s1	FHYFYPZRCDKSKV-KIAQLKRMSA-N	608.813	C35H52N4O5		chebi:24995		lincs	LSM-18360;	;formula	C35H52N4O5
chebi:528825		chebi:42910	chebi:60452		1-O-(alpha-D-galactopyranuronosyl)-N-tetradecanoyldihydrosphingosine		687.98750	IRPOZWRRAFKYMQ-LMIAXWKISA-N	InChI=1S/C38H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(29-47-38-35(44)33(42)34(43)36(48-38)37(45)46)39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,33-36,38,40,42-44H,3-29H2,1-2H3,(H,39,41)(H,45,46)/t30-,31+,33-,34+,35+,36-,38-/m0/s1	C38H73NO9	GalA-GSL	(2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadecyl alpha-D-galactopyranosiduronic acid	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC		chebi:60451		beilstein	10232866;	;pdbechem	GSL;	;pmid	20080535	16007091;	;formula	C38H73NO9	687.98750;	;reaxys	10232866
chebi:35916				akuammilan		akuammilan	LASSIAMIDDUFEO-DYAADYKJSA-N	C19H22N2	278.39146	[H]\\C(C)=C1/CN2CC[C@@]34c5ccccc5N=C3[C@]2([H])C[C@]1([H])C4([H])C	InChI=1S/C19H22N2/c1-3-13-11-21-9-8-19-12(2)14(13)10-17(21)18(19)20-16-7-5-4-6-15(16)19/h3-7,12,14,17H,8-11H2,1-2H3/b13-3-/t12?,14-,17+,19-/m1/s1				beilstein	755909;	;formula	C19H22N2
chebi:123951				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CNC	InChI=1S/C29H47N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h13-14,16,20-23,27,30,33H,5-12,15,17-19H2,1-4H3,(H,31,34)/t20-,21-,22-,27+/m1/s1	JMPHEZKYQLUQMM-RKGZYEPBSA-N	517.702	C29H47N3O5		chebi:24995		lincs	LSM-35393;	;formula	C29H47N3O5
chebi:100356				LSM-11731		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@@H](C)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	C35H42N4O4	WVFRUYXRTWIHMU-CYOUBLJMSA-N	InChI=1S/C35H42N4O4/c1-23-19-39(24(2)21-40)34(41)33-32(29-17-11-12-18-30(29)38(33)5)28-16-10-9-15-27(28)22-43-31(23)20-37(4)35(42)36-25(3)26-13-7-6-8-14-26/h6-18,23-25,31,40H,19-22H2,1-5H3,(H,36,42)/t23-,24-,25+,31+/m1/s1	582.734		chebi:46867		lincs	LSM-11731;	;formula	C35H42N4O4
chebi:8109				Phlegmarine		250.423	HLJWSLBSLJLQBA-LYYZXLFJSA-N	C16H30N2	C[C@@H]1C[C@@H](C[C@@H]2CCCCN2)[C@H]2CCCN[C@@H]2C1	Phlegmarine	InChI=1S/C16H30N2/c1-12-9-13(11-14-5-2-3-7-17-14)15-6-4-8-18-16(15)10-12/h12-18H,2-11H2,1H3/t12-,13+,14+,15-,16-/m1/s1				cas	66834-87-5;	;kegg	C09892;	;knapsack	C00001954;	;formula	C16H30N2
chebi:52248				QPYMe2 fluorescent dye		QpyMe2	396.50740	InChI=1S/C25H26N5/c1-26(2)25-29-15-9-21(19-5-11-27(3)12-6-19)17-23(29)24-18-22(10-16-30(24)25)20-7-13-28(4)14-8-20/h5-18H,1-4H3/q+3	YWPVYSDTPFSNCR-UHFFFAOYSA-N	C25H26N5	CN(C)c1n2ccc(cc2c2cc(cc[n+]12)-c1cc[n+](C)cc1)-c1cc[n+](C)cc1	6-(dimethylamino)-2,10-bis(1-methylpyridinium-4-yl)imidazo[1,5-a:3,4-a']dipyridin-5-ium				formula	C25H26N5
chebi:35946				formosanan		282.38016	formosanan	C18H22N2O	[H][C@@]12COC=C[C@@]1([H])C[C@]1([H])N(CC[C@]11CNc3ccccc13)C2	InChI=1S/C18H22N2O/c1-2-4-16-15(3-1)18(12-19-16)6-7-20-10-14-11-21-8-5-13(14)9-17(18)20/h1-5,8,13-14,17,19H,6-7,9-12H2/t13-,14+,17-,18+/m0/s1	SSEMHSZOXZYLBH-IHETXDGRSA-N				formula	C18H22N2O
chebi:69745				3-O-trans-p-coumaroyltormentic acid		(2alpha,3beta)-2,19-Dihydroxy-3-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}urs-12-en-28-oic acid	InChI=1S/C39H54O7/c1-23-16-19-39(33(43)44)21-20-36(5)26(31(39)38(23,7)45)13-14-29-35(4)22-27(41)32(34(2,3)28(35)17-18-37(29,36)6)46-30(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,23,27-29,31-32,40-41,45H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,27-,28+,29-,31-,32+,35+,36-,37-,38-,39+/m1/s1	C39H54O7	BZORLJPADUHVJE-QWBBESJSSA-N	[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)\\C=C\\c1ccc(O)cc1)C2(C)C	634.84190				pmid	21619045;	;formula	C39H54O7
chebi:121387				N-(2-methylpropyl)-4-(phenylmethyl)-1-piperidinecarbothioamide		C17H26N2S	CC(C)CNC(=S)N1CCC(CC1)CC2=CC=CC=C2	TXTGJTDNZIVVAA-UHFFFAOYSA-N	290.468	InChI=1S/C17H26N2S/c1-14(2)13-18-17(20)19-10-8-16(9-11-19)12-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,18,20)				lincs	LSM-32830;	;formula	C17H26N2S
chebi:115184				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzenesulfonamide		C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C	537.672	InChI=1S/C29H35N3O5S/c1-20-17-30-21(2)19-37-27-15-12-24(16-26(27)29(33)32(3)18-28(20)36-4)31-38(34,35)25-13-10-23(11-14-25)22-8-6-5-7-9-22/h5-16,20-21,28,30-31H,17-19H2,1-4H3/t20-,21+,28-/m0/s1	HSWIGQKLSXZYGZ-GTNJKRJXSA-N	C29H35N3O5S		chebi:24995		lincs	LSM-26644;	;formula	C29H35N3O5S
chebi:125737				1-[[(3S,9S,10S)-16-(benzenesulfonamido)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C35H45FN4O7S	684.820	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-48(44,45)30-11-6-5-7-12-30)17-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)35(43)37-28-15-13-27(36)14-16-28/h5-7,11-18,20,24-26,33,38,41H,8-10,19,21-23H2,1-4H3,(H,37,43)/t24-,25+,26-,33+/m0/s1	NWAOHTRJRZZISF-FMALNZMYSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F		chebi:24995		lincs	LSM-37306;	;formula	C35H45FN4O7S
chebi:97381				N-[(3-fluorophenyl)methyl]-2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide		466.525	InChI=1S/C22H27FN2O6S/c1-30-19-7-2-3-8-21(19)32(28,29)25-18-10-9-17(31-20(18)14-26)12-22(27)24-13-15-5-4-6-16(23)11-15/h2-8,11,17-18,20,25-26H,9-10,12-14H2,1H3,(H,24,27)/t17-,18-,20-/m0/s1	C22H27FN2O6S	COC1=CC=CC=C1S(=O)(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=CC=C3)F	ZNMNRMGCWQWZTD-BJLQDIEVSA-N				lincs	LSM-8760;	;formula	C22H27FN2O6S
chebi:85167				gamma-aminooctyl-GTP		gamma-8-(aminooctyl)-GTP	KPTLIQIRCFYYKZ-LSCFUAHRSA-N	InChI=1S/C18H34N7O13P3/c19-7-5-3-1-2-4-6-8-22-39(29,30)37-41(33,34)38-40(31,32)35-9-11-13(26)14(27)17(36-11)25-10-21-12-15(25)23-18(20)24-16(12)28/h10-11,13-14,17,26-27H,1-9,19H2,(H,31,32)(H,33,34)(H2,22,29,30)(H3,20,23,24,28)/t11-,13-,14-,17-/m1/s1	NCCCCCCCCNP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O	649.42290	C18H34N7O13P3	5'-O-[{[({[(8-aminooctyl)amino](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine		chebi:15996		pmid	25605758;	;formula	C18H34N7O13P3
chebi:64537				phosphatidylcholine O-36:3		C44H84NO7P	PC O-36:3	phosphatidylcholine(O-36:3)	[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC	769.59854	PC(O-36:3)	GPCho(O-36:3)		chebi:68489		pmid	19347970;	;formula	C44H84NO7P
chebi:66712				3'-(3-methyl-2-butenyl)-4'-O-beta-D-glucopyranosyl-4,2'-dihydroxychalcone		486.51100	C26H30O9	HNRQFWQDRYQVNP-BAOGALEJSA-N	CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(C(=O)\\C=C\\c2ccc(O)cc2)c1O	InChI=1S/C26H30O9/c1-14(2)3-9-18-20(34-26-25(33)24(32)23(31)21(13-27)35-26)12-10-17(22(18)30)19(29)11-6-15-4-7-16(28)8-5-15/h3-8,10-12,21,23-28,30-33H,9,13H2,1-2H3/b11-6+/t21-,23-,24+,25-,26-/m1/s1	(E)-1-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one	3-hydroxy-4-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-(3-methylbut-2-en-1-yl)phenyl beta-D-glucopyranoside		chebi:23086	chebi:22798		reaxys	9531324;	;formula	C26H30O9;	;pmid	12932124
chebi:120361				N-[(2R,3S,6S)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide		InChI=1S/C20H28FN3O4/c1-24(2)11-5-10-22-19(26)12-14-8-9-17(18(13-25)28-14)23-20(27)15-6-3-4-7-16(15)21/h3-4,6-9,14,17-18,25H,5,10-13H2,1-2H3,(H,22,26)(H,23,27)/t14-,17+,18+/m1/s1	C20H28FN3O4	XEUNAZXFOLKMJY-JLSDUUJJSA-N	CN(C)CCCNC(=O)C[C@H]1C=C[C@@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2F	393.453				lincs	LSM-31804;	;formula	C20H28FN3O4
chebi:60178				benzylpenicilloyl-cysteine		(2R,4S)-2-{(1R)-2-{[(1R)-1-carboxy-2-sulfanylethyl]amino}-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid	455.54800	[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CS)C(O)=O	ZKVQVUUPDWIKAR-ZGMNHVEMSA-N	benzylpenicilloyl cysteine	InChI=1S/C19H25N3O6S2/c1-19(2)14(18(27)28)22-16(30-19)13(15(24)20-11(9-29)17(25)26)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-14,16,22,29H,8-9H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)(H,27,28)/t11-,13+,14-,16+/m0/s1	PNCy	cysteine derivative of penicillin	C19H25N3O6S2	cysteine derivative of benzylpenicillin		chebi:36176	chebi:35692		beilstein	64275;	;pmid	13720937;	;formula	C19H25N3O6S2
chebi:108408				1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)ethylideneamino]-4-triazolecarboxamide		446.420	HFKWHFDKOWJDRR-UHFFFAOYSA-N	C21H18N8O4	InChI=1S/C21H18N8O4/c1-11-3-5-13(6-4-11)12(2)23-25-21(30)17-18(14-7-8-15-16(9-14)32-10-31-15)29(28-24-17)20-19(22)26-33-27-20/h3-9H,10H2,1-2H3,(H2,22,26)(H,25,30)	CC1=CC=C(C=C1)C(=NNC(=O)C2=C(N(N=N2)C3=NON=C3N)C4=CC5=C(C=C4)OCO5)C				lincs	LSM-19784;	;formula	C21H18N8O4
chebi:70199				alpha-Conidendrin		[H][C@]12COC(=O)[C@]1([H])Cc1cc(OC)c(O)cc1[C@@H]2c1ccc(O)c(OC)c1	CAYMSCGTKZIVTN-TYILLQQXSA-N	InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13-,14+,19+/m1/s1	(3aR,9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one	C20H20O6	356.36920				cas	518-55-8;	;pmid	21138310;	;formula	C20H20O6
chebi:118235				N-[2-[(2S,5S,6S)-5-[[(3-chloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-oxanecarboxamide		C21H30ClN3O5	PBAPATWUXUNVNP-GBESFXJTSA-N	439.934	InChI=1S/C21H30ClN3O5/c22-15-2-1-3-16(12-15)24-21(28)25-18-5-4-17(30-19(18)13-26)6-9-23-20(27)14-7-10-29-11-8-14/h1-3,12,14,17-19,26H,4-11,13H2,(H,23,27)(H2,24,25,28)/t17-,18-,19+/m0/s1	C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)C2CCOCC2)CO)NC(=O)NC3=CC(=CC=C3)Cl				lincs	LSM-29684;	;formula	C21H30ClN3O5
chebi:89193				DG(18:2(9Z,12Z)/20:2(11Z,14Z)/0:0)		Diacylglycerol	Diglyceride	(2S)-1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (11Z,14Z)-icosa-11,14-dienoate	DAG(18:2/20:2)	Diacylglycerol(18:2/20:2)	DG(18:2n6/20:2n6)	1-Linoleoyl-2-eicosadienoyl-sn-glycerol	645.009	InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,39,42H,3-10,15-16,20,22-38H2,1-2H3/b13-11-,14-12-,19-17-,21-18-/t39-/m0/s1	KWDLZBOFKFWNKF-ASQXEFDISA-N	DG(18:2w6/20:2w6)	DG(18:2/20:2)	DAG(18:2n6/20:2n6)	Diacylglycerol(18:2w6/20:2w6)	DG(38:4)	DAG(18:2w6/20:2w6)	C41H72O5	Diacylglycerol(38:4)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	Diacylglycerol(18:2n6/20:2n6)	DAG(38:4)		chebi:18035		hmdb	HMDB07254;	;pmid	20671299;	;formula	C41H72O5
chebi:37935				3H-phenothiazine		C1C=CC2=Nc3ccccc3SC2=C1	199.27260	3H-phenothiazine	C12H9NS	FIICCGOYRVMEPV-UHFFFAOYSA-N	InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-3,5-8H,4H2		chebi:37932		formula	C12H9NS
chebi:122042				(2S)-1-[oxo(thiophen-2-yl)methyl]-2-pyrrolidinecarboxylic acid [2-(2,4-dimethoxyanilino)-2-oxoethyl] ester		YVBGZNLZDQAXIH-HNNXBMFYSA-N	COC1=CC(=C(C=C1)NC(=O)COC(=O)[C@@H]2CCCN2C(=O)C3=CC=CS3)OC	C20H22N2O6S	InChI=1S/C20H22N2O6S/c1-26-13-7-8-14(16(11-13)27-2)21-18(23)12-28-20(25)15-5-3-9-22(15)19(24)17-6-4-10-29-17/h4,6-8,10-11,15H,3,5,9,12H2,1-2H3,(H,21,23)/t15-/m0/s1	418.465		chebi:23643		lincs	LSM-33485;	;formula	C20H22N2O6S
chebi:84244				1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)		InChI=1S/C41H82O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)57-31-33(59-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-58-67(55,56)63-38-36(44)39(60-64(46,47)48)41(62-66(52,53)54)40(37(38)45)61-65(49,50)51/h33,36-41,44-45H,3-32H2,1-2H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/t33-,36+,37+,38-,39+,40-,41-/m1/s1	1050.97160	C41H82O22P4	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	Phosphatidylinositol Triphosphate(16:0/16:0)	(2R)-3-{[{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl dihexadecanoate	PIP3(32:0)	ZSZXYWFCIKKZBT-IVYVYLGESA-N	PIP3(16:0/16:0)	Phosphatidylinositol Triphosphate(32:0)	1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)	PIP3[3',4',5'](16:0/16:0)		chebi:16618		hmdb	HMDB10147;	;reaxys	7793396;	;formula	C41H82O22P4
chebi:76323				matteucinol		DZTRDRPCROOSOG-AWEZNQCLSA-N	C18H18O5	(2S)-5,7-dihydroxy-4'-methoxy-6,8-dimethylflavanone	314.33250	COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)c(C)c(O)c(C)c2O1	(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-chromen-4-one	InChI=1S/C18H18O5/c1-9-16(20)10(2)18-15(17(9)21)13(19)8-14(23-18)11-4-6-12(22-3)7-5-11/h4-7,14,20-21H,8H2,1-3H3/t14-/m0/s1		chebi:38749	chebi:38738		formula	C18H18O5;	;lipid_maps_instance	LMPK12140351;	;cas	489-38-3;	;patent	JP2002173424;	;pmid	23146042	12100765	2944649	3149594	11324921;	;reaxys	37152
chebi:128320				LSM-39875		InChI=1S/C22H24N4O3/c1-3-4-16-5-7-17(8-6-16)20-19(12-27)26(21(29)18-11-23-9-10-24-18)22(20)13-25(14-22)15(2)28/h3-11,19-20,27H,12-14H2,1-2H3/t19-,20+/m0/s1	C22H24N4O3	392.452	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)C)C(=O)C4=NC=CN=C4)CO	RHDDCWUFKHLUPH-VQTJNVASSA-N				lincs	LSM-39875;	;formula	C22H24N4O3
chebi:62906				ethyl-XTP		gamma-monoethyl xanthosine triphosphate	ethyl xanthosine triphosphate	552.21830	C12H19N4O15P3	xanthosine 5'-(P(3)-ethyl trihydrogen triphosphate)	WSNTYBYSGWMCKU-IOSLPCCCSA-N	monoethyl xanthosine-triphosphate	CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O	InChI=1S/C12H19N4O15P3/c1-2-27-32(21,22)30-34(25,26)31-33(23,24)28-3-5-7(17)8(18)11(29-5)16-4-13-6-9(16)14-12(20)15-10(6)19/h4-5,7-8,11,17-18H,2-3H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H2,14,15,19,20)/t5-,7-,8-,11-/m1/s1	gamma-ethyl xanthosine triphosphate				pmid	7753173;	;formula	C12H19N4O15P3
chebi:99915				N-[(2S,4aS,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzenesulfonamide		CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)F)CC(=O)N5CCC6=CC=CC=C6C5	C31H32FN3O6S	593.668	ZIFILFAABSOBLR-JPZGVGIDSA-N	InChI=1S/C31H32FN3O6S/c1-34-27-11-10-24(17-30(36)35-14-13-20-5-2-3-6-21(20)18-35)41-29(27)19-40-28-12-9-23(16-26(28)31(34)37)33-42(38,39)25-8-4-7-22(32)15-25/h2-9,12,15-16,24,27,29,33H,10-11,13-14,17-19H2,1H3/t24-,27-,29+/m0/s1				lincs	LSM-11294;	;formula	C31H32FN3O6S
chebi:105293				2-[(3,3-dimethyl-2-oxobutyl)thio]-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile		CC(C)(C)C(=O)CSC1=NC2=C(CCC2)C(=C1C#N)C3=CC=CS3	356.508	PBOKDZKWQZCKEA-UHFFFAOYSA-N	InChI=1S/C19H20N2OS2/c1-19(2,3)16(22)11-24-18-13(10-20)17(15-8-5-9-23-15)12-6-4-7-14(12)21-18/h5,8-9H,4,6-7,11H2,1-3H3	C19H20N2OS2		chebi:35683		lincs	LSM-16656;	;formula	C19H20N2OS2
chebi:113940				3-(4-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		InChI=1S/C29H33FN4O5/c1-18-15-34(19(2)17-35)28(36)25-13-21(20-5-11-24(38-4)12-6-20)14-31-27(25)39-26(18)16-33(3)29(37)32-23-9-7-22(30)8-10-23/h5-14,18-19,26,35H,15-17H2,1-4H3,(H,32,37)/t18-,19+,26-/m0/s1	DGOYOBOOQCXKTC-ANSQWYIGSA-N	536.596	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	C29H33FN4O5				lincs	LSM-25372;	;formula	C29H33FN4O5
chebi:32254				Trapidil		C10H15N5	Trapidil				cas	15421-84-8;	;kegg	D01220;	;formula	C10H15N5
chebi:93722				6-methyl-2-(phenylhydrazinylidene)-3-pyridinone		InChI=1S/C12H11N3O/c1-9-7-8-11(16)12(13-9)15-14-10-5-3-2-4-6-10/h2-8,14H,1H3	C12H11N3O	213.236	JQGOTZNZAKERBV-UHFFFAOYSA-N	CC1=NC(=NNC2=CC=CC=C2)C(=O)C=C1				lincs	LSM-4215;	;formula	C12H11N3O
chebi:39004				1-methyladamantane		InChI=1S/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3	C11H18	150.26062	UZUCFTVAWGRMTQ-UHFFFAOYSA-N	CC12CC3CC(CC(C3)C1)C2				cas	768-91-2;	;beilstein	1848696;	;formula	C11H18
chebi:82306				Citrus Red No.2		308.33120	COc1ccc(OC)c(c1)\\N=N\\c1c(O)ccc2ccccc12	Citrus Red 2	InChI=1S/C18H16N2O3/c1-22-13-8-10-17(23-2)15(11-13)19-20-18-14-6-4-3-5-12(14)7-9-16(18)21/h3-11,21H,1-2H3/b20-19+	C18H16N2O3	GJUABKCEXOMRPQ-FMQUCBEESA-N				cas	6358-53-8;	;kegg	C19214;	;formula	C18H16N2O3
chebi:31607				Ferrous fumarate		C4H2FeO4	Ferrous fumarate				cas	141-01-5;	;kegg	D01194;	;formula	C4H2FeO4
chebi:46416		chebi:9998		virginiamycin S1		N-[(6R,9S,10R,13S,15aS,22S,24aS)-22-benzyl-6-ethyl-10,23-dimethyl-5,8,12,15,17,21,24-heptaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl]-3-hydroxypyridine-2-carboxamide	C43H49N7O10	823.89010	FEPMHVLSLDOMQC-IYPFLVAKSA-N	InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/t25-,29-,30+,31+,32+,34+,35+/m1/s1	Virginiamycin S1	virginiamycin factor S	virginiamycin S1	N-(3-hydroxypicolinoyl)-L-threonyl-D-alpha-aminobutyryl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-pipecoloyl-L-2-phenylglycine rho-lactone	N-((3-hydroxy-2-pyridinyl)carbonyl)-L-threonyl-D-alpha-aminobutyryl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-pipecoloyl-L-2-phenylglycine rho-lactone	CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1		chebi:25105	chebi:35213		wikipedia	Virginiamycin_S1;	;pdbechem	VRS;	;kegg	C11269;	;formula	C43H49N7O10;	;cas	23152-29-6;	;drugbank	DB04805;	;pmid	22934408	1493906	4142724	3097264;	;reaxys	3647647
chebi:57376				formyl-CoA(4-)		formyl-CoA	SXMOKYXNAPLNCW-GORZOVPNSA-J	C22H32N7O17P3S	[H]C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	791.51200	InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/p-4/t12-,15-,16-,17+,21-/m1/s1	3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(formylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)		chebi:58342		formula	C22H32N7O17P3S
chebi:118363				N-[(2S,3R,6R)-6-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1,3-benzodioxole-5-carboxamide		MSTFBRZSUKBDPT-MIZPHKNDSA-N	450.485	C25H26N2O6	InChI=1S/C25H26N2O6/c28-13-23-20(27-25(30)17-5-8-21-22(11-17)32-14-31-21)7-6-19(33-23)12-24(29)26-18-9-15-3-1-2-4-16(15)10-18/h1-8,11,18-20,23,28H,9-10,12-14H2,(H,26,29)(H,27,30)/t19-,20+,23+/m0/s1	C1C(CC2=CC=CC=C21)NC(=O)C[C@@H]3C=C[C@H]([C@H](O3)CO)NC(=O)C4=CC5=C(C=C4)OCO5				lincs	LSM-29812;	;formula	C25H26N2O6
chebi:78663				(5Z,11Z,14Z)-icosatrienoyl-CoA(4-)		1051.97200	C41H64N7O17P3S	InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,17-18,28-30,34-36,40,51-52H,4-7,10,13-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,18-17-/t30-,34-,35-,36+,40-/m1/s1	(5Z,11Z,14Z)-eicosatrienoyl-coenzyme A(4-)	(5Z,11Z,14Z)-icosatrienoyl-coenzyme A(4-)	CCCCC\\C=C/C\\C=C/CCCC\\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	DCYIEPVBULEBTJ-URMZFEJISA-J	(5Z,11Z,14Z)-eicosatrienoyl-CoA(4-)	(5Z,11Z,14Z)-eicosatrienoyl-CoA		chebi:77330		formula	C41H64N7O17P3S
chebi:122809				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		C24H34F3N5O5S	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	InChI=1S/C24H34F3N5O5S/c1-16-11-32(9-8-24(25,26)27)17(2)14-37-20-7-6-18(29-38(34,35)22-13-30(3)15-28-22)10-19(20)23(33)31(4)12-21(16)36-5/h6-7,10,13,15-17,21,29H,8-9,11-12,14H2,1-5H3/t16-,17+,21+/m1/s1	561.619	QGILEVYYFFUMMM-WWMYMODYSA-N		chebi:24995		lincs	LSM-34252;	;formula	C24H34F3N5O5S
chebi:58305				quercetin 3,3'-bissulfate(3-)		CVENNDDRCHLONB-UHFFFAOYSA-K	2-hydroxy-5-[5-hydroxy-7-oxido-4-oxo-3-(sulfonatooxy)-4H-chromen-2-yl]phenyl sulfate	Oc1ccc(cc1OS([O-])(=O)=O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O	quercetin 3,3'-bissulfate trianion	459.33800	C15H7O13S2	InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3	quercetin 3,3'-bissulfate		chebi:58958		metacyc	QUERCETIN-33-BISSULFATE;	;formula	C15H7O13S2
chebi:104807				N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3	616.876	InChI=1S/C35H60N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h17-18,21,26-29,33,40H,7-16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27+,28-,33+/m1/s1	XXBVUIDNUVBELT-CPWWYQHDSA-N	C35H60N4O5		chebi:24995		lincs	LSM-16170;	;formula	C35H60N4O5
chebi:53742				alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-2-alpha-D-GlcNAc(PP-Dol)		(GlcNAc)2(Man)3(PP-Dol)	(C5H8)nC54H94N2O32P2		chebi:15926		kegg	G00005;	;formula	(C5H8)nC54H94N2O32P2
chebi:68567				2-methylglutaric acid		146.14120	alpha-methylglutaric acid	2-methylpentanedioic acid	C6H10O4	CC(CCC(O)=O)C(O)=O	InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)	AQYCMVICBNBXNA-UHFFFAOYSA-N		chebi:28383		hmdb	HMDB00422;	;formula	C6H10O4;	;lipid_maps_instance	LMFA01170084;	;cas	18069-17-5;	;pmid	22770225;	;reaxys	1723219
chebi:53748				3-[(4-arsonophenyl)diazenyl]-AcTyrGlyGlyNHNHBoc		WMTYLWSALBSUDE-IGXVRLBYSA-N	InChI=1S/C26H34AsN7O10/c1-15(35)30-20(24(39)29-13-22(37)28-14-23(38)33-34-25(40)44-26(2,3)4)12-16-5-10-21(36)19(11-16)32-31-18-8-6-17(7-9-18)27(41,42)43/h5-11,20,36H,12-14H2,1-4H3,(H,28,37)(H,29,39)(H,30,35)(H,33,38)(H,34,40)(H2,41,42,43)/b32-31+/t20-/m0/s1	679.51070	C26H34AsN7O10	tertiary butyloxycarbonyl hydrazide of 3-(p-azobenzenearsonate)-N-acetyl-L-tyrosylglycylglycine	{4-[{5-[(14S)-14-acetamido-2,2-dimethyl-4,7,10,13-tetraoxo-3-oxa-5,6,9,12-tetraazapentadecan-15-yl]-2-hydroxyphenyl}diazenyl]phenyl}arsonic acid	CC(=O)N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccc(cc1)[As](O)(O)=O)C(=O)NCC(=O)NCC(=O)NNC(=O)OC(C)(C)C		chebi:35363	chebi:47923		pmid	6161882;	;formula	C26H34AsN7O10
chebi:123486				1-(4-chlorophenyl)-3-[(2R,3R,6S)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		InChI=1S/C22H30ClN5O4/c23-15-3-5-16(6-4-15)24-21(30)25-18-8-7-17(32-19(18)14-29)9-12-28-13-20(26-27-28)22(31)10-1-2-11-22/h3-6,13,17-19,29,31H,1-2,7-12,14H2,(H2,24,25,30)/t17-,18+,19-/m0/s1	C22H30ClN5O4	C1CCC(C1)(C2=CN(N=N2)CC[C@@H]3CC[C@H]([C@@H](O3)CO)NC(=O)NC4=CC=C(C=C4)Cl)O	CRKZLQDDCDYEJL-OTWHNJEPSA-N	463.958				lincs	LSM-34928;	;formula	C22H30ClN5O4
chebi:62247				(1R,2S)-epoxypropylphosphonate(1-)		InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/p-1/t2-,3+/m0/s1	hydrogen [(2R,3S)-3-methyloxiran-2-yl]phosphonate	C3H6O4P	fosfomycin(1-)	YMDXZJFXQJVXBF-STHAYSLISA-M	C[C@@H]1O[C@@H]1P(O)([O-])=O	137.05110	(1R,2S)-epoxypropylphosphonate				pmid	18656958;	;formula	C3H6O4P;	;metacyc	CPD0-1113
chebi:72394				lysophosphatidylethanolamine zwitterion 22:1		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	LPE 22:1	C27H53NO7P	lysophosphatidylethanolamine (22:1)	LPE(22:1)	534.6887		chebi:67274		formula	C27H53NO7P
chebi:124043				(3S,9R,10R)-16-amino-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N)[C@@H](C)CO)C)CNC	C22H37N3O4	407.548	InChI=1S/C22H37N3O4/c1-15-13-25(16(2)14-26)22(27)19-11-18(23)8-9-20(19)29-17(3)7-5-6-10-28-21(15)12-24-4/h8-9,11,15-17,21,24,26H,5-7,10,12-14,23H2,1-4H3/t15-,16+,17+,21+/m1/s1	XRGBJGDCXQTJDT-JJDSTIRJSA-N		chebi:24995		lincs	LSM-35485;	;formula	C22H37N3O4
chebi:16943		chebi:11778	chebi:19993	chebi:1483		3-dehydro-L-threonic acid		C4H6O5	134.08744	OCC(=O)[C@@H](O)C(O)=O	3-Dehydro-L-threonate	InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/t3-/m1/s1	3-dehydro-L-threonate	(2R)-2,4-dihydroxy-3-oxobutanoic acid	SCSGVVIUUUPOOJ-GSVOUGTGSA-N	3-dehydro-L-threonic acid		chebi:24963		kegg	C03064;	;formula	C4H6O5
chebi:50225				razoxane		razoxana	C11H16N4O4	268.26930	razoxanum	CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1	InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)	4,4'-propane-1,2-diyldipiperazine-2,6-dione	razoxane	BMKDZUISNHGIBY-UHFFFAOYSA-N	(+,-)-1,2-Bis(3,5-dioxopiperazine-1-yl)propane				cas	21416-87-5;	;patent	DE1941564;	;formula	C11H16N4O4
chebi:99380				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		C27H28N4O5	NURZYHIHZDJTSB-QNKJOHNESA-N	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCC5=CC=CC=N5	488.536	InChI=1S/C27H28N4O5/c32-16-24-27-22(13-20(35-24)14-25(33)30-15-19-3-1-2-8-29-19)21-12-18(4-5-23(21)36-27)31-26(34)11-17-6-9-28-10-7-17/h1-10,12,20,22,24,27,32H,11,13-16H2,(H,30,33)(H,31,34)/t20-,22+,24-,27-/m0/s1				lincs	LSM-10759;	;formula	C27H28N4O5
chebi:123127				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC5=CC=CC=C5	DXWDIHWCVARGHC-BQGAEBSMSA-N	C28H30N2O7S	538.614	InChI=1S/C28H30N2O7S/c1-38(33,34)30-19-9-12-25-23(13-19)24-14-22(36-26(17-31)28(24)37-25)15-27(32)29-16-18-7-10-21(11-8-18)35-20-5-3-2-4-6-20/h2-13,22,24,26,28,30-31H,14-17H2,1H3,(H,29,32)/t22-,24+,26-,28-/m0/s1		chebi:35618		lincs	LSM-34569;	;formula	C28H30N2O7S
chebi:4851				Eschscholtzxanthin		CC(\\C=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C1\\C(C)=C[C@@H](O)CC1(C)C)=C/C=C/C(C)=C/C=C1/C(C)=C[C@@H](O)CC1(C)C	DHHWDJUUTBWANN-WUEUEEBUSA-N	InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-36,41-42H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-/t35-,36-/m1/s1	C40H54O2	566.857	Eschscholtzxanthin				cas	472-73-1;	;kegg	C08593;	;knapsack	C00003771;	;formula	C40H54O2
chebi:120608				N-(1,3-benzodioxol-5-ylmethyl)-8-quinolinesulfonamide		C17H14N2O4S	C1OC2=C(O1)C=C(C=C2)CNS(=O)(=O)C3=CC=CC4=C3N=CC=C4	InChI=1S/C17H14N2O4S/c20-24(21,16-5-1-3-13-4-2-8-18-17(13)16)19-10-12-6-7-14-15(9-12)23-11-22-14/h1-9,19H,10-11H2	XHGMGANVHATTCQ-UHFFFAOYSA-N	342.371				lincs	LSM-32051;	;formula	C17H14N2O4S
chebi:108572				N-(2,5-dimethylphenyl)-2-benzofurancarboxamide		JEVRZUCUEYZTOY-UHFFFAOYSA-N	InChI=1S/C17H15NO2/c1-11-7-8-12(2)14(9-11)18-17(19)16-10-13-5-3-4-6-15(13)20-16/h3-10H,1-2H3,(H,18,19)	265.307	CC1=CC(=C(C=C1)C)NC(=O)C2=CC3=CC=CC=C3O2	C17H15NO2				lincs	LSM-19946;	;formula	C17H15NO2
chebi:52818				dilC18(3)(1+)		2-(3-(1,3-Dihydro-3,3-dimethyl-1-octadecyl-2H-indol-2-ylidene)-1-propenyl)-3,3-dimethyl-1-octadecyl-3H-indolium	3,3'-Dioctadecylindocarbocyanine	[H]C(=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C	1,1'-Dotic	1,1'-Dioctadecyl-3,3,3',3'-tetramethylindocarbocyanine	IJRJBQGVWNVZSA-UHFFFAOYSA-N	InChI=1S/C59H97N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50-60-54-46-39-37-44-52(54)58(3,4)56(60)48-43-49-57-59(5,6)53-45-38-40-47-55(53)61(57)51-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h37-40,43-49H,7-36,41-42,50-51H2,1-6H3/q+1	2-[3-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium	C59H97N2	834.41490		chebi:37989		cas	40957-95-7;	;formula	C59H97N2
chebi:70548		chebi:9148		simplexin		JAQJQYMDHBSCKO-ARLDKPGKSA-N	[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@@]4(CCCCCCCCC)O[C@H]([C@]21[H])[C@](C[C@H]3C)(O4)C(C)=C	532.66560	pimelea factor P1	wikstrotoxin D	InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28?,29-,30+/m1/s1	daphnopsis factor R3	Simplexin	C30H44O8				cas	1404-62-2;	;kegg	C09185;	;knapsack	C00003482;	;pmid	21049973;	;formula	C30H44O8
chebi:71538				lipid A-core 1-diphosphate		IZUALNRLWYNVNR-GRKFJNPXSA-N	[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O[C@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@H]4O)CO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6OP(O)(=O)O)[C@H](CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)[C@H](CO)O)O)O)O)O)O[C@@H]8[C@@H]([C@H](O[C@@H]([C@H]8OP(=O)(O)O)[C@H](CO)O)O[C@@H]9[C@@H](C[C@](O[C@@]9([C@@H](CO)O)[H])(OC[C@@H]%10[C@@H](OP(=O)(O)O)[C@H](OC(C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]%11[C@H]([C@@H]([C@H]([C@H](O%11)OP(=O)(O)OP(O)(=O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O%10)C(O)=O)O[C@]%12(C(O)=O)C[C@@H](O)[C@H]([C@](O%12)([C@H](O)CO)[H])O)O)O)O	3895.893	C162H293N2O92P5	InChI=1S/C162H293N2O92P5/c1-7-13-19-25-31-37-38-44-50-56-62-68-108(184)231-90(66-60-54-48-42-35-29-23-17-11-5)72-110(186)239-142-112(164-106(182)71-89(65-59-53-47-41-34-28-22-16-10-4)230-107(183)67-61-55-49-43-36-30-24-18-12-6)149(226-84-102-117(191)141(238-109(185)70-88(173)64-58-52-46-40-33-27-21-15-9-3)111(150(234-102)255-261(223,224)256-260(220,221)222)163-105(181)69-87(172)63-57-51-45-39-32-26-20-14-8-2)237-104(140(142)252-257(211,212)213)86-229-161(159(207)208)74-98(249-162(160(209)210)73-91(174)113(187)135(250-162)94(177)77-167)139(138(251-161)96(179)79-169)244-156-131(205)144(147(253-258(214,215)216)136(242-156)95(178)78-168)247-157-132(206)145(148(254-259(217,218)219)137(243-157)97(180)82-225-152-127(201)121(195)124(198)133(240-152)92(175)75-165)246-155-130(204)143(118(192)103(236-155)85-227-151-126(200)119(193)114(188)99(80-170)232-151)245-158-146(123(197)115(189)100(81-171)233-158)248-154-129(203)120(194)116(190)101(235-154)83-228-153-128(202)122(196)125(199)134(241-153)93(176)76-166/h87-104,111-158,165-180,187-206H,7-86H2,1-6H3,(H,163,181)(H,164,182)(H,207,208)(H,209,210)(H,223,224)(H2,211,212,213)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)/t87-,88-,89-,90-,91-,92+,93+,94-,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114+,115-,116-,117-,118-,119+,120+,121+,122+,123+,124+,125+,126-,127+,128+,129-,130-,131+,132+,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143+,144-,145-,146-,147-,148-,149-,150-,151+,152+,153+,154-,155-,156-,157-,158-,161-,162-/m1/s1		chebi:25051	chebi:87659	chebi:87691		formula	C162H293N2O92P5
chebi:3461				Casuarictin		936.647	C41H28O26	SWRFKGRMQVLMKA-JIZJWZDPSA-N	Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12	InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/t19-,33-,34+,35-,41+/m1/s1	Casuarictin				cas	79786-00-8;	;kegg	C10212;	;knapsack	C00002909;	;formula	C41H28O26
chebi:93233				benzoic acid 8-quinolinyl ester		C1=CC=C(C=C1)C(=O)OC2=CC=CC3=C2N=CC=C3	BHKPHCKISVSDGV-UHFFFAOYSA-N	C16H11NO2	InChI=1S/C16H11NO2/c18-16(13-6-2-1-3-7-13)19-14-10-4-8-12-9-5-11-17-15(12)14/h1-11H	249.265				lincs	LSM-3570;	;formula	C16H11NO2
chebi:53442				chromium(3+) trichloride hexahydrate		[Cl-].[Cl-].[Cl-].[Cr+3].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H]	chromium trichloride--water (1/6)	LJAOOBNHPFKCDR-UHFFFAOYSA-K	266.44700	InChI=1S/3ClH.Cr.6H2O/h3*1H;;6*1H2/q;;;+3;;;;;;/p-3	chromium trichloride hexahydrate	Cl3CrH12O6				wikipedia	Chromium(III)_chloride#Hydrates;	;formula	Cl3CrH12O6;	;gmelin	11804;	;patent	CN1899606	CN101632832	CN1884261;	;pmid	7615984	21924886;	;reaxys	16474148
chebi:102279				(3R)-2-[(R)-tert-butylsulfinyl]-N-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		SOFJTHGIOAEHFZ-GIEABIOQSA-N	InChI=1S/C32H33FN4O3S/c1-32(2,3)41(40)37-20-25-18-27(31(39)35-19-24-7-4-5-10-26(24)33)36-30(29(25)28(37)13-16-38)23-9-6-8-22(17-23)21-11-14-34-15-12-21/h4-12,14-15,17-18,28,38H,13,16,19-20H2,1-3H3,(H,35,39)/t28-,41-/m1/s1	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=NC=C4)C(=O)NCC5=CC=CC=C5F	572.695	C32H33FN4O3S				lincs	LSM-13632;	;formula	C32H33FN4O3S
chebi:72196				phosphatidylserine O-36:6(1-)		PS O-36:6	phosphatidylserine(O-36:6)	PS(O-36:6)	C42H71NO9P	764.9882	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C42H71NO9P
chebi:27663		chebi:23374	chebi:3866		convallatoxin		3beta-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide	550.63778	5beta,14beta-Dihydroxy-19-oxo-3beta[(alpha-L-rhamnopyranosyl)oxy]card-20,22-enolide	Strophanthidin 3-O-alpha-L-rhamnoside	InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1	Convallatoxin	[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1	convallatoxoside	Strophanthidin, 3-(6-deoxy-alpha-L-mannopyranoside)	korglykon	convallaton	corglycon	(3beta,5beta)-3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5,14-dihydroxy-19-oxo-card-20(22)-enolide	Convallotoxin	3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide	3beta-(alpha-L-rhamnopyranosyloxy)-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide	Corglycone	C29H42O10	HULMNSIAKWANQO-JQKSAQOKSA-N	(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2,5-dihydrofuran-3-yl)-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)hexadecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde		chebi:38149	chebi:26766	chebi:131565	chebi:27848		wikipedia	Convallatoxin;	;cas	508-75-8;	;kegg	C08858;	;formula	C29H42O10;	;lipid_maps_instance	LMST01120013;	;beilstein	101532;	;pmid	7450004	4232730;	;knapsack	C00003612;	;reaxys	101532
chebi:99395				N-[(2S,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide		C21H30N4O5S	InChI=1S/C21H30N4O5S/c1-16(20(30-4)14-24(3)21(27)19-12-22-10-11-23-19)13-25(17(2)15-26)31(28,29)18-8-6-5-7-9-18/h5-12,16-17,20,26H,13-15H2,1-4H3/t16-,17+,20-/m1/s1	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@@H](CN(C)C(=O)C2=NC=CN=C2)OC	RULZJLKRRRCHIA-FUHIMQAGSA-N	450.554		chebi:35358		lincs	LSM-10774;	;formula	C21H30N4O5S
chebi:114372				4-[(2-fluorophenyl)hydrazinylidene]-5-imino-1-phenyl-3-pyrazolamine		PJJNZRMDPJRCHO-UHFFFAOYSA-N	C1=CC=C(C=C1)N2C(=N)C(=NNC3=CC=CC=C3F)C(=N2)N	C15H13FN6	InChI=1S/C15H13FN6/c16-11-8-4-5-9-12(11)19-20-13-14(17)21-22(15(13)18)10-6-2-1-3-7-10/h1-9,18-19H,(H2,17,21)	296.303				lincs	LSM-25832;	;formula	C15H13FN6
chebi:85399				alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo		4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranose	KXTKTJKWBWIXOB-CZANEVGOSA-N	4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->3)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranose	C63H101N9O37	InChI=1S/C63H101N9O37/c1-19-29(65-11-74)38(83)48(55(92)93-19)103-59-52(42(87)33(69-15-78)22(4)97-59)107-63-54(44(89)35(71-17-80)26(8)101-63)109-61-50(40(85)31(67-13-76)24(6)99-61)105-57-46(91)47(36(72-18-81)27(9)95-57)102-58-51(41(86)32(68-14-77)21(3)96-58)106-62-53(43(88)34(70-16-79)25(7)100-62)108-60-49(39(84)30(66-12-75)23(5)98-60)104-56-45(90)37(82)28(64-10-73)20(2)94-56/h10-63,82-92H,1-9H3,(H,64,73)(H,65,74)(H,66,75)(H,67,76)(H,68,77)(H,69,78)(H,70,79)(H,71,80)(H,72,81)/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-/m1/s1	alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->3)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo	N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->3)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosamine	1576.51410	C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O				pmid	26063236	25653412;	;formula	C63H101N9O37
chebi:36096		chebi:23477	chebi:36082	chebi:4012		cyclohexanecarboxylic acid		cyclohexylcarboxylic acid	cyclohexanecarboxylic acid	Cyclohexanecarboxylic acid	InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)	128.16898	carboxycyclohexane	NZNMSOFKMUBTKW-UHFFFAOYSA-N	Cyclohexancarbonsaeure	C7H12O2	OC(=O)C1CCCCC1	Cyclohexane-1-carboxylate	Hexahydrobenzoic acid	cyclohexanoic acid	cyclohexylmethanoic acid	cyclohexylformic acid		chebi:25384		wikipedia	Cyclohexanecarboxylic_acid;	;cas	98-89-5;	;kegg	C09822;	;hmdb	HMDB31342;	;gmelin	50010;	;formula	C7H12O2;	;beilstein	970529;	;pmid	21459409;	;knapsack	C00000334
chebi:118726				2-[(2S,3R,6S)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		COC(=O)C[C@H]1C=C[C@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2F	C15H18FNO6S	359.372	CZGVFFSNBHAYON-RAIGVLPGSA-N	InChI=1S/C15H18FNO6S/c1-22-15(19)8-10-6-7-12(13(9-18)23-10)17-24(20,21)14-5-3-2-4-11(14)16/h2-7,10,12-13,17-18H,8-9H2,1H3/t10-,12-,13-/m1/s1		chebi:35358		lincs	LSM-30175;	;formula	C15H18FNO6S
chebi:57632		chebi:59456		UDP-alpha-D-xylose(2-)		InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1	534.25990	UDP-alpha-D-xylose	uridine 5'-[3-(alpha-D-xylopyranosyl) diphosphate]	O[C@@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O	C14H20N2O16P2	DQQDLYVHOTZLOR-OCIMBMBZSA-L	UDP-alpha-D-xylose dianion				formula	C14H20N2O16P2
chebi:108066				LSM-19443		264.235	YEAPJWLOSLIFHW-UHFFFAOYSA-N	C12H12N2O5	InChI=1S/C12H12N2O5/c1-12(2)18-10(16)9(11(17)19-12)14-13-7-3-5-8(15)6-4-7/h3-6,9,14H,1-2H3	CC1(OC(=O)C(C(=O)O1)NN=C2C=CC(=O)C=C2)C		chebi:46874		lincs	LSM-19443;	;formula	C12H12N2O5
chebi:122146				LSM-33589		C20H20N2OS2	CCCSC1=NC2=C(C3=C(S2)C4=CC=CC=C4CC3)C(=O)N1CC=C	368.519	KEVYJDLJLCDSKR-UHFFFAOYSA-N	InChI=1S/C20H20N2OS2/c1-3-11-22-19(23)16-15-10-9-13-7-5-6-8-14(13)17(15)25-18(16)21-20(22)24-12-4-2/h3,5-8H,1,4,9-12H2,2H3				lincs	LSM-33589;	;formula	C20H20N2OS2
chebi:3862				Convallagenin A		InChI=1S/C27H44O5/c1-15-5-10-27(31-14-15)16(2)23-21(32-27)12-20-18-6-9-26(30)13-17(28)11-22(29)25(26,4)19(18)7-8-24(20,23)3/h15-23,28-30H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1	448.636	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@]5(O)C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@H](C)CO1	Convallagenin A	ZUAUXYWVXMTADI-ZRUUGFNHSA-N	C27H44O5				cas	17149-95-0;	;kegg	C08890;	;knapsack	C00003567;	;formula	C27H44O5
chebi:58840				N-hydroxydihomomethioninate		UCJWADAPVIQJLU-UHFFFAOYSA-M	C7H14NO3S	192.25600	N-hydroxy-6-(methylsulfanyl)norleucinate	2-(hydroxyamino)-6-(methylsulfanyl)hexanoate	CSCCCCC(NO)C([O-])=O	InChI=1S/C7H15NO3S/c1-12-5-3-2-4-6(8-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10)/p-1		chebi:59258		formula	C7H14NO3S
chebi:117785				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h6-8,12-15,17,21-23,28,34H,9-11,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23+,28-/m0/s1	589.746	XHZKQAVNDGMQPU-FPZRTEDSSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C	C30H43N3O7S		chebi:24995		lincs	LSM-29234;	;formula	C30H43N3O7S
chebi:67840				Marinoquinoline B		InChI=1S/C15H16N2/c1-10(2)9-14-15-12(7-8-16-15)11-5-3-4-6-13(11)17-14/h3-8,10,16H,9H2,1-2H3	C15H16N2	4-Isobutyl-3H-pyrrolo[2,3-c]quinoline	CC(C)Cc1nc2ccccc2c2cc[nH]c12	224.30090	LEWFRNLLNXKYJJ-UHFFFAOYSA-N				pmid	21456549;	;formula	C15H16N2
chebi:60354				(R)-ethosuximide		(3R)-3-ethyl-3-methylpyrrolidine-2,5-dione	(-)-ethosuximide	C7H11NO2	CC[C@]1(C)CC(=O)NC1=O	141.16770	HAPOVYFOVVWLRS-SSDOTTSWSA-N	InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/t7-/m1/s1	(R)-2-methyl-2-ethylsuccinimide	(R)-(-)-ethosuximide		chebi:4887		reaxys	8036513;	;formula	C7H11NO2
chebi:109614				N-(4-chlorophenyl)-7,8-dimethoxy-1-oxo-2-benzothiopyran-3-carboxamide		PKQUUPBTVBVULJ-UHFFFAOYSA-N	C18H14ClNO4S	InChI=1S/C18H14ClNO4S/c1-23-13-8-3-10-9-14(25-18(22)15(10)16(13)24-2)17(21)20-12-6-4-11(19)5-7-12/h3-9H,1-2H3,(H,20,21)	375.828	COC1=C(C2=C(C=C1)C=C(SC2=O)C(=O)NC3=CC=C(C=C3)Cl)OC				lincs	LSM-21042;	;formula	C18H14ClNO4S
chebi:36212				(R)-2-hydroxylauric acid		(R)-2-hydroxydoduodecylic acid	CCCCCCCCCC[C@@H](O)C(O)=O	YDZIJQXINJLRLL-LLVKDONJSA-N	216.31716	(R)-2-hydroxylaurostearic acid	C12H24O3	(R)-2-hydroxydodecanoic acid	(R)-2-hydroxydodecylic acid	(R)-2-hydroxydodecoic acid	InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1	(2R)-2-hydroxydodecanoic acid		chebi:36211		beilstein	1724285;	;formula	C12H24O3
chebi:87736				7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate		7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate	405.548	C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C	InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1	3-oxocholate	(5beta,7alpha,12alpha)-7,12-dihydroxy-3-oxocholan-24-oate	C24H37O5	OEKUSRBIIZNLHZ-DJDNIQJZSA-M		chebi:36235		pmid	26192599;	;formula	C24H37O5
chebi:75616				gentamicin C(5+)		C19H42N5O7R2	C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@@H](CC[C@H]3[NH3+])[C@@H]([*])[NH2+][*])[C@@H]2O)OC[C@]1(C)O	gentamicin C				formula	C19H42N5O7R2
chebi:128120				19-(4-hydroxyphenyl)nonadecanoyl-AMP		InChI=1S/C35H54N5O9P/c36-33-30-34(38-24-37-33)40(25-39-30)35-32(44)31(43)28(48-35)23-47-50(45,46)49-29(42)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-26-19-21-27(41)22-20-26/h19-22,24-25,28,31-32,35,41,43-44H,1-18,23H2,(H,45,46)(H2,36,37,38)/t28-,31-,32-,35-/m1/s1	XXXMYDPTLCPNMO-CQFMLMEWSA-N	5'-O-(hydroxy{[19-(4-hydroxyphenyl)nonadecanoyl]oxy}phosphoryl)adenosine	C35H54N5O9P	719.806	19-(4-hydroxyphenyl)nonadecanoyl adenylate	O(P(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)O)C(CCCCCCCCCCCCCCCCCCC4=CC=C(C=C4)O)=O		chebi:37096		metacyc	CPD-18659;	;formula	C35H54N5O9P
chebi:59527				naproxen(1-)		InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/p-1/t9-/m0/s1	C14H13O3	(2S)-2-(6-methoxynaphthalen-2-yl)propanoate	COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O	CMWTZPSULFXXJA-VIFPVBQESA-M	229.25120	naproxen		chebi:35757		beilstein	4461309;	;formula	C14H13O3
chebi:124853				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	557.628	YVPPWHBSXPUNSW-NXMSCROESA-N	InChI=1S/C26H34F3N3O5S/c1-17-13-32(18(2)16-33)25(34)12-20-11-22(30-38(4,35)36)9-10-23(20)37-24(17)15-31(3)14-19-5-7-21(8-6-19)26(27,28)29/h5-11,17-18,24,30,33H,12-16H2,1-4H3/t17-,18+,24-/m1/s1	C26H34F3N3O5S		chebi:35358		lincs	LSM-36295;	;formula	C26H34F3N3O5S
chebi:57401				15-dehydro-prostaglandin E1(1-)		CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O	351.45710	(13E)-11alpha-hydroxy-9,15-dioxoprost-13-en-1-oate	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t16-,17-,19-/m1/s1	15-dehydro-prostaglandin E1 anion	C20H31O5	15-oxo-prostaglandin E1	VXPBDCBTMSKCKZ-XQHNHVHJSA-M		chebi:59326		formula	C20H31O5
chebi:69453				2'-hydroxy-3,7,8,4',5'-pentamethoxyflavone		COc1ccc2c(oc(-c3cc(OC)c(OC)cc3O)c(OC)c2=O)c1OC	ILFIBHRYVRDHNZ-UHFFFAOYSA-N	InChI=1S/C20H20O8/c1-23-13-7-6-10-16(22)20(27-5)18(28-17(10)19(13)26-4)11-8-14(24-2)15(25-3)9-12(11)21/h6-9,21H,1-5H3	C20H20O8	388.36800	2-(2-hydroxy-4,5-dimethoxyphenyl)-3,7,8-trimethoxy-4H-chromen-4-one		chebi:38724		pmid	21875046;	;formula	C20H20O8;	;reaxys	7605009
chebi:28648		chebi:5210	chebi:21178	chebi:5247		beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer		(Gal)1 (GalNAc)1 (Glc)1 (Neu5Ac)2 (Cer)1	C61H103N4O34R	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO	disialoganglioside GD2	GalNAc(beta1-4)[NeuAc(alpha2-8)NeuAc(alpha2-3)]Gal(beta1-4)Glc(beta1-1)Cer	(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl]-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	GD2	GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta1-1'Cer	beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer	1436.47690	GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)Gal-beta1->4Glc-beta1->1'Cer	GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)LacCer	ganglioside GD2		chebi:36541	chebi:79219		wikipedia	GD2;	;kegg	C06134	G00114;	;pmid	6204642	16341241	1371229	25867522	9317004;	;formula	C61H103N4O34R;	;lipid_maps_instance	LMSP0601AN00
chebi:4646				dipivefrin		dipivefrine	InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3	Dipivefrin	CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1	4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diyl bis(2,2-dimethylpropanoate)	Dipivefrine	(+-)-4-[1-hydroxy-2-(methylamino)ethyl]-o-phenylene divavalate	OCUJLLGVOUDECM-UHFFFAOYSA-N	C19H29NO5	dipivefrinum	1-(3',4'-dipivaloyloxyphenyl)-2-methylamino-1-ethanol	351.43730	dipivefrina	dipivalyl epinephrine	4-[1-hydroxy-2-(methylamino)ethyl]-o-phenylene divavalate		chebi:50784	chebi:23981		wikipedia	Dipivefrin;	;beilstein	2165183;	;lincs	LSM-1583;	;kegg	D02349	C06963;	;formula	C19H29NO5;	;drugbank	DB00449;	;cas	52365-63-6;	;patent	US3809714	DE2152058	US4085270	DE2343657
chebi:67356				vandateroside III, (-)-		1069.01840	(-)-1,4-bis(4',4''-beta-D-glucopyranosyloxybenzyl)-2-(beta-D-glucopyranosyl-3-trans-cinnamyl ester)-2-(p-hydroxybenzyl)-malate	InChI=1S/C52H60O24/c53-22-34-39(59)42(62)44(64)48(72-34)70-32-15-8-29(9-16-32)25-68-38(58)21-52(20-28-6-13-31(56)14-7-28,51(67)69-26-30-10-17-33(18-11-30)71-49-45(65)43(63)40(60)35(23-54)73-49)76-50-46(66)47(41(61)36(24-55)74-50)75-37(57)19-12-27-4-2-1-3-5-27/h1-19,34-36,39-50,53-56,59-66H,20-26H2/b19-12+/t34-,35-,36-,39-,40-,41-,42+,43+,44-,45-,46-,47+,48-,49-,50+,52-/m1/s1	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](OC(=O)\\C=C\\c2ccccc2)[C@H]1O)O[C@@](CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)(Cc1ccc(O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	(-)-1,4-bis(4',4''-beta-D-glucopyranosyloxybenzyl)-2-(beta-D-glucopyranosyl-3-trans-cinnamyl ester)eucomate	C52H60O24	GKTDZITZKLTZSI-MYANAVBLSA-N				pmid	21510636;	;formula	C52H60O24
chebi:115754				1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		VMZAIKVTLMIHQJ-GSHUGGBRSA-N	440.536	InChI=1S/C24H32N4O4/c1-16-13-25-17(2)15-32-21-11-10-19(27-24(30)26-18-8-6-5-7-9-18)12-20(21)23(29)28(3)14-22(16)31-4/h5-12,16-17,22,25H,13-15H2,1-4H3,(H2,26,27,30)/t16-,17+,22+/m0/s1	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C	C24H32N4O4		chebi:24995		lincs	LSM-27211;	;formula	C24H32N4O4
chebi:30477				tellurite		175.59820	SITVSCPRJNYAGV-UHFFFAOYSA-L	trioxotellurate(IV)	trioxidotellurate(2-)	Tellurate (TeO3(2-))	O3Te	trioxotellurate(2-)	TeO3(2-)	[TeO3](2-)	InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-2	tellurite	[O-][Te]([O-])=O				wikipedia	Tellurite_(ion);	;cas	15852-22-9;	;gmelin	100741;	;formula	O3Te
chebi:106530				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C21H33N3O6S/c1-7-20(25)24-11-14(2)19(29-5)12-23(4)21(26)17-10-16(22-31(6,27)28)8-9-18(17)30-13-15(24)3/h8-10,14-15,19,22H,7,11-13H2,1-6H3/t14-,15-,19-/m1/s1	CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C	LLKOVVHLWKWLBT-SPYBWZPUSA-N	C21H33N3O6S	455.570		chebi:24995		lincs	LSM-17888;	;formula	C21H33N3O6S
chebi:86604				Dehydrodivanillin		InChI=1S/C16H14O6/c1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20/h3-8,19-20H,1-2H3	C16H14O6	302.079038168	C=1(C=C(C(=C(C1)OC)O)C=2C=C(C=C(C2O)OC)C=O)C=O	NSTQUZVZBUTVPY-UHFFFAOYSA-N				formula	C16H14O6
chebi:80048				Pyoverdine I		InChI=1S/C55H83N17O22/c1-27(77)43-53(91)59-15-4-3-8-30(46(84)63-33(11-7-19-71(94)26-76)49(87)68-44(28(2)78)54(92)69-43)62-47(85)32(10-6-18-70(93)25-75)65-50(88)35(23-73)66-48(86)31(9-5-16-60-55(56)57)64-51(89)36(24-74)67-52(90)37-14-17-58-45-34(61-41(81)12-13-42(82)83)20-29-21-39(79)40(80)22-38(29)72(37)45/h20-22,25-28,30-33,35-37,43-44,73-74,77-80,93-94H,3-19,23-24H2,1-2H3,(H,59,91)(H,61,81)(H,62,85)(H,63,84)(H,64,89)(H,65,88)(H,66,86)(H,67,90)(H,68,87)(H,69,92)(H,82,83)(H4,56,57,60)/t27-,28-,30+,31+,32+,33+,35-,36-,37+,43+,44+/m1/s1	C55H83N17O22	CVWNSOHSMMCZJU-YYVBLSOISA-N	C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@H](CCCCNC1=O)NC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CO)NC(=O)[C@@H]1CCN=C2N1c1cc(O)c(O)cc1C=C2NC(=O)CCC(O)=O)[C@@H](C)O	1334.34820		chebi:23449		kegg	C15718;	;formula	C55H83N17O22
chebi:29516				Ansatrienin A		Ansatrienin A	InChI=1S/C36H48N2O8/c1-23-14-13-17-27-20-28(39)21-30(34(27)42)38-32(40)22-29(45-4)18-11-6-5-7-12-19-31(24(2)33(23)41)46-36(44)25(3)37-35(43)26-15-9-8-10-16-26/h5-7,11-12,14,18,20-21,24-26,29,31,33,41H,8-10,13,15-17,19,22H2,1-4H3,(H,37,43)(H,38,40)/b6-5+,12-7+,18-11+,23-14-/t24-,25+,29-,31-,33-/m0/s1	C36H48N2O8	WWUVMHRJRCRFSL-UOZMSBJPSA-N	CO[C@@H]1CC(=O)NC2=CC(=O)C=C(CC\\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\\C=C\\C=C\\C=C\\1)OC(=O)[C@@H](C)NC(=O)C1CCCCC1)C2=O	636.776		chebi:24995		cas	80111-47-3;	;kegg	C12098;	;knapsack	C00000339;	;formula	C36H48N2O8
chebi:93936				4-[[9-(4-hydroxycyclohexyl)-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methyl-4-piperidinyl)benzamide		BRHMWNJLFOQRIN-UHFFFAOYSA-N	CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(CCC(=O)N4C)C5CCC(CC5)O)OC	537.655	C28H39N7O4	InChI=1S/C28H39N7O4/c1-33-13-10-19(11-14-33)30-27(38)18-4-9-22(24(16-18)39-3)31-28-29-17-23-26(32-28)35(15-12-25(37)34(23)2)20-5-7-21(36)8-6-20/h4,9,16-17,19-21,36H,5-8,10-15H2,1-3H3,(H,30,38)(H,29,31,32)				lincs	LSM-4515;	;formula	C28H39N7O4
chebi:50396				naphthyloxyacetic acid		(naphthalenyloxy)acetic acid	C12H10O3		chebi:25384		drugbank	DB08286;	;formula	C12H10O3
chebi:18335		chebi:26427	chebi:14979	chebi:14980	chebi:8670	chebi:45037		pyridoxamine 5'-phosphate		ZMJGSOSNSPKHNH-UHFFFAOYSA-N	Pyridoxamine 5-phosphoric acid	C8H13N2O5P	Pyridoxamine 5-phosphate	Cc1ncc(COP(O)(O)=O)c(CN)c1O	4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE	Pyridoxamine phosphate	[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate	Pyridoxamine 5'-phosphate	Pyridoxamine 5'-phosphoric acid	pyridoxamine 5'-(dihydrogen phosphate)	InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)	248.17306				cas	529-96-4;	;pdbechem	PMP;	;kegg	C00647;	;hmdb	HMDB01555;	;come	MOL000123;	;formula	C8H13N2O5P;	;beilstein	233653;	;reaxys	233653;	;knapsack	C00007506;	;pmid	22445054	18491919	1783639	2580028
chebi:47835				levibuprofen		206.28082	(2R)-2-(4-isobutylphenyl)propanoic acid	InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1	(R)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid	HEFNNWSXXWATRW-SNVBAGLBSA-N	(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid	CC(C)Cc1ccc(cc1)[C@@H](C)C(O)=O	C13H18O2	(-)-ibuprofen		chebi:5855		beilstein	3590021	3590023;	;cas	51146-57-7;	;formula	C13H18O2
chebi:90605				monodecanoylglycerol		C(O*)(CO*)CO	C13H26O4	246.3431	monocaprin	decanoylglycerol		chebi:87658	chebi:17408		pmid	15287741;	;formula	C13H26O4
chebi:62813				heme d trans-diol(2-)		Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC([O-])=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@](O)(CCC([O-])=O)[C@]3(C)O	C34H32FeN4O6	{3,3'-[(2RS,3RS)-7,12-diethenyl-2,3-dihydroxy-3,8,13,17-tetramethyl-2,3-dihydroporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(4-)}ferrate(2)	InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(44,12-11-32(41)42)33(6,43)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,43-44H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-4/t33-,34-;/m1./s1	GFRHEDKPMCXPFU-YDXXJHAFSA-J	648.48600		chebi:28965		pmid	8621527;	;formula	C34H32FeN4O6
chebi:78684				(9Z,12Z)-pentadecadienoyl-CoA(4-)		CC\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C36H56N7O17P3S	VMSIJBGASRPFNJ-RIVUYYTISA-J	(9Z,12Z)-pentadecadienoyl-CoA	(9Z,12Z)-pentadecadienoyl-coenzyme A(4-)	InChI=1S/C36H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h5-6,8-9,23-25,29-31,35,46-47H,4,7,10-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/b6-5-,9-8-/t25-,29-,30-,31+,35-/m1/s1	983.85500		chebi:77330		formula	C36H56N7O17P3S
chebi:103956				1-(4-ethoxyphenyl)-3-(4-morpholinyl)-2-phenyl-1-propanol		InChI=1S/C21H27NO3/c1-2-25-19-10-8-18(9-11-19)21(23)20(17-6-4-3-5-7-17)16-22-12-14-24-15-13-22/h3-11,20-21,23H,2,12-16H2,1H3	341.445	C21H27NO3	RTHRSTWGVRVJQO-UHFFFAOYSA-N	CCOC1=CC=C(C=C1)C(C(CN2CCOCC2)C3=CC=CC=C3)O				lincs	LSM-15309;	;formula	C21H27NO3
chebi:28394		chebi:1158	chebi:19638	chebi:10547	chebi:23911		enol-oxaloacetic acid		OC(=O)\\C=C(/O)C(O)=O	hydroxyfumaric acid	InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/b2-1-	enol-Oxaloacetic acid	132.07156	2-Hydroxybut-2-enedioic acid	(2Z)-2-hydroxybut-2-enedioic acid	C4H4O5	UWYVPFMHMJIBHE-UPHRSURJSA-N		chebi:35692	chebi:52618	chebi:33823	chebi:66873		beilstein	3661871;	;kegg	C03981;	;reaxys	3661871;	;formula	C4H4O5;	;lipid_maps_instance	LMFA01170061
chebi:31585				exalamide		2-hexyloxybenzamide	InChI=1S/C13H19NO2/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15/h5-6,8-9H,2-4,7,10H2,1H3,(H2,14,15)	ortho-hexyloxybenzamide	221.29550	2-(hexyloxy)benzamide	2-n-hexyloxybenzamide	Hyperan	HBA	CKSJXOVLXUMMFF-UHFFFAOYSA-N	exalamidum	o-hexyloxybenzamide	exalamida	CCCCCCOc1ccccc1C(N)=O	C13H19NO2	exalamide		chebi:35618	chebi:22645		kegg	D01585;	;formula	C13H19NO2;	;cas	53370-90-4;	;patent	GB726786;	;reaxys	2645003;	;pmid	6386917
chebi:31412				Clinofibrate		C28H36O6	Clinofibrate				cas	30299-08-2;	;kegg	D01300;	;formula	C28H36O6
chebi:118464				1-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea		InChI=1S/C20H27N3O6/c1-27-15-4-2-3-14(11-15)21-20(26)22-17-6-5-16(29-18(17)13-24)12-19(25)23-7-9-28-10-8-23/h2-6,11,16-18,24H,7-10,12-13H2,1H3,(H2,21,22,26)/t16-,17+,18-/m0/s1	C20H27N3O6	DEUGGSUTAOAWFI-KSZLIROESA-N	405.446	COC1=CC=CC(=C1)NC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)N3CCOCC3				lincs	LSM-29913;	;formula	C20H27N3O6
chebi:69490				Smardaesidin D		InChI=1S/C20H30O4/c1-6-18(4)7-8-20(24)12(11-18)13(21)9-14-17(2,3)15(22)10-16(23)19(14,20)5/h6,11,14-16,22-24H,1,7-10H2,2-5H3/t14-,15-,16+,18-,19+,20+/m0/s1	ZTWPAGAVIFLSKK-LOBZHTCKSA-N	334.44980	C20H30O4	1beta,3beta,9alpha-trihydroxyisopimara-8(14),15-dien-7-one	[H][C@@]12CC(=O)C3=C[C@](C)(CC[C@]3(O)[C@@]1(C)[C@H](O)C[C@H](O)C2(C)C)C=C				pmid	21999655;	;formula	C20H30O4
chebi:129510				(6S,7S,8S)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		UAWVXLNJAFZMLT-OTPAQWSUSA-N	446.496	InChI=1S/C26H26N2O5/c1-16(2)3-4-17-5-7-18(8-6-17)25-20-12-27(13-24(30)28(20)21(25)14-29)26(31)19-9-10-22-23(11-19)33-15-32-22/h5-11,16,20-21,25,29H,12-15H2,1-2H3/t20-,21-,25+/m1/s1	CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5	C26H26N2O5				lincs	LSM-41061;	;formula	C26H26N2O5
chebi:93684				LSM-4163		373.448	C23H23N3O2	CC1=CC(=CC=C1)CN2C(=O)[C@H]3CC4=C(C(N3C2=O)(C)C)NC5=CC=CC=C45	InChI=1S/C23H23N3O2/c1-14-7-6-8-15(11-14)13-25-21(27)19-12-17-16-9-4-5-10-18(16)24-20(17)23(2,3)26(19)22(25)28/h4-11,19,24H,12-13H2,1-3H3/t19-/m1/s1	ALDXEYSYIRNXBH-LJQANCHMSA-N				lincs	LSM-4163;	;formula	C23H23N3O2
chebi:81565				Resolvin D2		376.48650	IKFAUGXNBOBQDM-XFMPMKITSA-N	InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1	CC\\C=C/C[C@H](O)[C@H](O)\\C=C\\C=C\\C=C/C=C/[C@@H](O)C\\C=C/CCC(O)=O	C22H32O5		chebi:132120		kegg	C18179;	;formula	C22H32O5
chebi:17757		chebi:8262	chebi:26163	chebi:14845		plastoquinone		Plastoquinone	2,3-dimethylpolyprenylbenzoquinones	C8H8O2(C5H8)n	a plastoquinone		chebi:35795		cas	112055-76-2;	;kegg	C02061;	;formula	C8H8O2(C5H8)n
chebi:70533				(22E,24S)-5alpha,8alpha-epidioxy-24-methylcholesta-6,22-dien-3beta-ol		[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3)[C@H](C)\\C=C\\[C@@H](C)C(C)C	VXOZCESVZIRHCJ-LBMRXTFASA-N	428.64720	InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20-,21+,22-,23-,24-,25-,26-,27-,28+/m1/s1	C28H44O3				pmid	20961091;	;formula	C28H44O3
chebi:61074				4-fluorofentanyl		InChI=1S/C22H27FN2O/c1-2-22(26)25(20-10-8-19(23)9-11-20)21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3	N-(4-fluorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide	354.46100	KXUBAVLIJFTASZ-UHFFFAOYSA-N	N-(4-Fluorophenyl)-N-(1-(2-phenylethyl)-4-piperidinyl)propanamide	C22H27FN2O	p-fluorofentanyl	CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccc(F)cc1		chebi:29347		cas	90736-23-5;	;pmid	16621415	10945855;	;formula	C22H27FN2O;	;reaxys	4713884
chebi:102292				LSM-13645		WNHZFTQVONQUSH-BEKAIBRUSA-N	C23H31N3O5	429.510	InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-7-5-6-16(12-24)21(18)30-11-10-17-8-9-19(29-4)20(31-17)14-26(3)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17-,19+,20+/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C		chebi:24995		lincs	LSM-13645;	;formula	C23H31N3O5
chebi:25973				phenylacetaldehydes		phenylacetaldehydes		chebi:17478		
chebi:102779				1-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(2-fluorophenyl)urea		RREKHFLFIWGNNG-YDGOEMPPSA-N	C1COCCN1C(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	InChI=1S/C25H28FN3O6/c26-19-3-1-2-4-20(19)28-25(32)27-15-5-6-21-17(11-15)18-12-16(34-22(14-30)24(18)35-21)13-23(31)29-7-9-33-10-8-29/h1-6,11,16,18,22,24,30H,7-10,12-14H2,(H2,27,28,32)/t16-,18+,22-,24-/m0/s1	485.506	C25H28FN3O6				lincs	LSM-14125;	;formula	C25H28FN3O6
chebi:45165				pyromellitic acid		CYIDZMCFTVVTJO-UHFFFAOYSA-N	254.14980	benzene-1,2,4,5-tetracarboxylic acid	OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(O)=O	InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)	C10H6O8		chebi:22723	chebi:35742		cas	89-05-4;	;pdbechem	PMA;	;reaxys	1887659;	;formula	C10H6O8;	;pmid	22047800	24734612	20943431
chebi:58479				N-formimidoylglycine zwitterion		C3H6N2O2	[O-]C(=O)CNC=[NH2+]	102.09190	LLKCTZRWBHOKFF-UHFFFAOYSA-N	N-formimidoylglycine	[(iminiomethyl)amino]acetate	InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)				formula	C3H6N2O2
chebi:121685				4-[(2-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione		C1=CC=C(C=C1)OCC2=NNC(=S)N2N=CC3=CC=CC=C3[N+](=O)[O-]	OMPGJOQTZBOCKG-UHFFFAOYSA-N	InChI=1S/C16H13N5O3S/c22-21(23)14-9-5-4-6-12(14)10-17-20-15(18-19-16(20)25)11-24-13-7-2-1-3-8-13/h1-10H,11H2,(H,19,25)	C16H13N5O3S	355.373				lincs	LSM-33128;	;formula	C16H13N5O3S
chebi:77713				NONOate(1-)		InChI=1S/C4H10N3O2/c1-3-6(4-2)7(9)5-8/h3-4H2,1-2H3/q-1	1,1-diethyl-3-oxotriazan-2-olate	132.14160	D-NONOate	C4H10N3O2	VFZXVONSQCNCAT-UHFFFAOYSA-N	CCN(CC)N([O-])N=O				cas	86831-65-4;	;kegg	C13773;	;reaxys	4799455;	;formula	C4H10N3O2
chebi:106521				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C	VYMZHXXUXXOUBO-GDZNZVCISA-N	399.507	C18H29N3O5S	InChI=1S/C18H29N3O5S/c1-12-9-19-13(2)11-26-16-8-14(20-27(5,23)24)6-7-15(16)18(22)21(3)10-17(12)25-4/h6-8,12-13,17,19-20H,9-11H2,1-5H3/t12-,13-,17+/m0/s1		chebi:24995		lincs	LSM-17879;	;formula	C18H29N3O5S
chebi:132565				phosphatidic acid 16:0		PA(16:0)	Phosphatidic acid(16:0)	PA 16:0	C19H37O8P	226.078	O(C(*)=O)C(COC(=O)*)COP(=O)(O)O		chebi:16337		formula	C19H37O8P
chebi:36810				(trifluoromethyl)benzene		phenylfluoroform	C7H5F3	GETTZEONDQJALK-UHFFFAOYSA-N	C6H5CF3	InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H	benzotrifluoride	CF3Ph	FC(F)(F)c1ccccc1	omega-trifluorotoluene	trifluoromethylbenzene	alpha,alpha,alpha-trifluorotoluene	(trifluoromethyl)benzene	PhCF3	146.10980				cas	98-08-8;	;formula	C7H5F3;	;gmelin	3670;	;beilstein	1906908;	;pmid	24267073	20958547	11671431	24669762;	;reaxys	1906908
chebi:88496				DG(16:1(9Z)/20:2(11Z,14Z)/0:0)		Diacylglycerol	Diacylglycerol(36:3)	Diglyceride	DAG(16:1n7/20:2n6)	DAG(16:1/20:2)	DG(16:1w7/20:2w6)	618.972	C39H70O5	WPAJXHHVSWVZKN-YCGDJTGESA-N	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	Diacylglycerol(16:1w7/20:2w6)	Diacylglycerol(16:1/20:2)	DAG(36:3)	DG(16:1/20:2)	DG(16:1n7/20:2n6)	DAG(16:1w7/20:2w6)	InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,37,40H,3-10,12,15,19-36H2,1-2H3/b13-11-,16-14-,18-17-/t37-/m0/s1	Diacylglycerol(16:1n7/20:2n6)	(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (11Z,14Z)-icosa-11,14-dienoate	DG(36:3)	1-Palmitoleoyl-2-eicosadienoyl-sn-glycerol		chebi:18035		hmdb	HMDB07138;	;pmid	20671299;	;formula	C39H70O5
chebi:31181				aklavinone		412.38940	aklavinone	Aclavinone	Aklavinone	Aklavinon	C22H20O8	CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC	RACGRCLGVYXIAO-YOKWENHESA-N	methyl (1R,2R,4S)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate	InChI=1S/C22H20O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,13,17,23-24,27,29H,3,8H2,1-2H3/t13-,17-,22+/m0/s1		chebi:51286	chebi:26878	chebi:25248		beilstein	3041138;	;cas	16234-96-1;	;kegg	C12424;	;formula	C22H20O8
chebi:3079				betanidin		(1E,2S)-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-indolium-2-carboxylate	InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,21-22H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/t11-,13-/m0/s1	[H]C(=CN1[C@@H](Cc2cc(O)c(O)cc12)C(O)=O)C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O	2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,R))-	BBJUSJOGHYQDQX-AAEUAGOBSA-N	Betanidin	(2S)-4-{2-[(2S)-2-carboxy-5,6-dihydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl}-2,3-dihydropyridine-2,6-dicarboxylic acid	C18H16N2O8	388.32832		chebi:83925		cas	2181-76-2;	;drugbank	DB00217;	;kegg	C08539;	;knapsack	C00001583;	;formula	C18H16N2O8
chebi:109691				N-(2-furanylmethyl)-2-[[oxo-(3,4,5-trimethoxyphenyl)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide		470.540	COC1=CC(=CC(=C1OC)OC)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)NCC4=CC=CO4	KORNZWXYQMBINC-UHFFFAOYSA-N	C24H26N2O6S	InChI=1S/C24H26N2O6S/c1-29-17-11-14(12-18(30-2)21(17)31-3)22(27)26-24-20(16-8-4-5-9-19(16)33-24)23(28)25-13-15-7-6-10-32-15/h6-7,10-12H,4-5,8-9,13H2,1-3H3,(H,25,28)(H,26,27)		chebi:22702		lincs	LSM-21119;	;formula	C24H26N2O6S
chebi:53452				N-(1-naphthyl)ethylenediamine dihydrochloride		N-(1-naphthyl)ethane-1,2-diaminium dichloride	InChI=1S/C12H14N2.2ClH/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12;;/h1-7,14H,8-9,13H2;2*1H	[Cl-].[Cl-].[NH3+]CC[NH2+]c1cccc2ccccc12	N-(1-Napthyl)ethylene diamine HCl	C12H16Cl2N2	N-(1-Napthyl)ethylene diamine dihydrochloride	N-(1-Naphthyl)ethylenediamine.2HCl	Marshall's reagent	259.17500	N-1-Naphthalenyl-1,2-ethanediamine dihydrochloride	MZNYWPRCVDMOJG-UHFFFAOYSA-N				beilstein	3707471;	;cas	1465-25-4;	;gmelin	1810634;	;formula	C12H16Cl2N2
chebi:32979				(S)-3-phenyllactate		InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m0/s1	O[C@@H](Cc1ccccc1)C([O-])=O	165.16596	C9H9O3	(2S)-2-hydroxy-3-phenylpropanoate	VOXXWSYKYCBWHO-QMMMGPOBSA-M		chebi:58123	chebi:8100		beilstein	5740554;	;reaxys	5740554;	;formula	C9H9O3
chebi:92562				2-[[(2-chlorophenyl)-oxomethyl]amino]acetic acid [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] ester		C18H13Cl2F3N2O4	InChI=1S/C18H13Cl2F3N2O4/c19-12-4-2-1-3-11(12)17(28)24-8-16(27)29-9-15(26)25-14-7-10(18(21,22)23)5-6-13(14)20/h1-7H,8-9H2,(H,24,28)(H,25,26)	C1=CC=C(C(=C1)C(=O)NCC(=O)OCC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)Cl	QUYIVHJZYMFJCW-UHFFFAOYSA-N	449.209		chebi:23643		lincs	LSM-2705;	;formula	C18H13Cl2F3N2O4
chebi:125487				2-(2-aminoethyl)phenol		C8H11NO	InChI=1S/C8H11NO/c9-6-5-7-3-1-2-4-8(7)10/h1-4,10H,5-6,9H2	C1=CC=C(C(=C1)CCN)O	137.179	FMEVAQARAVDUNY-UHFFFAOYSA-N		chebi:32877		lincs	LSM-36986;	;formula	C8H11NO
chebi:70920				N-(2-hydroxyhenicosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		4-hydroxy-N-(2-hydroxyhenicosanoyl)-15-methylhexadecasphinganine-1-phosphocholine	SSSWELGGYPDTBY-DGJMNPOFSA-N	InChI=1S/C43H89N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-41(47)43(49)44-39(37-53-54(50,51)52-36-35-45(4,5)6)42(48)40(46)33-30-27-24-22-21-23-26-29-32-38(2)3/h38-42,46-48H,7-37H2,1-6H3,(H-,44,49,50,51)/t39-,40+,41?,42-/m0/s1	C43H89N2O8P	793.14910	N-(2-hydroxyheneicosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine	CCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	4-hydroxy-N-(2-hydroxyheneicosanoyl)-15-methylhexadecasphinganine-1-phosphocholine		chebi:70776		formula	C43H89N2O8P
chebi:76295				dTDP-alpha-D-fucofuranose		C16H26N2O15P2	NPFKVELMLMVECN-LEBCEQFGSA-N	thymidine 5'-[3-(alpha-D-fucofuranosyl) dihydrogen diphosphate]	thymidine 5'-[3-(6-deoxy-alpha-D-galactofuranosyl) dihydrogen diphosphate]	C[C@@H](O)[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]1O	548.32960	dTDP-alpha-D-Fucf	InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(20)9(30-10)5-29-34(25,26)33-35(27,28)32-15-12(22)11(21)13(31-15)7(2)19/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11-,12-,13+,15-/m1/s1				pmid	19019146;	;formula	C16H26N2O15P2;	;reaxys	15805826
chebi:104913				2-[[3-acetyl-1-[4-(dimethylamino)phenyl]-2-methyl-5-indolyl]oxy]acetamide		BJKSOYNMYFCBBH-UHFFFAOYSA-N	365.426	C21H23N3O3	InChI=1S/C21H23N3O3/c1-13-21(14(2)25)18-11-17(27-12-20(22)26)9-10-19(18)24(13)16-7-5-15(6-8-16)23(3)4/h5-11H,12H2,1-4H3,(H2,22,26)	CC1=C(C2=C(N1C3=CC=C(C=C3)N(C)C)C=CC(=C2)OCC(=O)N)C(=O)C				lincs	LSM-16276;	;formula	C21H23N3O3
chebi:33899				tagaturonic acids				chebi:24592		formula	
chebi:118613				2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		InChI=1S/C22H33N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-6,16,18-20,26H,7-15H2,1H3,(H,23,27)(H,24,28)/t16-,18+,19+,20-/m1/s1	VZQKOZAJNGTVKC-BTHPGYMESA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	C22H33N3O5	419.515		chebi:22475		lincs	LSM-30062;	;formula	C22H33N3O5
chebi:17796		chebi:58494	chebi:13126	chebi:57659	chebi:6250	chebi:21335		L-idonate		L-idonate	OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O	195.14730	InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1	C6H11O7	L-Idonate	RGHNJXZEOKUKBD-SKNVOMKLSA-M		chebi:33529		beilstein	3906522;	;cas	1114-17-6;	;kegg	C00770;	;metacyc	L-IDONATE;	;formula	C6H11O7
chebi:28616		chebi:3386	chebi:23002	chebi:22504	chebi:44573		carbamic acid		InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)	Carbamate	CH3NO2	Aminoformic acid	Carbamic acid	Aminoameisensaeure	carbamic acid	CARBAMIC ACID	61.04006	NC(O)=O	KXDHJXZQYSOELW-UHFFFAOYSA-N	Carbamidsaeure				wikipedia	Carbamic_acid;	;cas	463-77-4;	;pdbechem	OUT;	;kegg	C01563;	;formula	CH3NO2;	;gmelin	130345;	;beilstein	1734754;	;drugbank	DB04261
chebi:48983				4-methylquinoline		4-Lepidine	143.18520	Cincholepidine	4-methylquinoline	MUDSDYNRBDKLGK-UHFFFAOYSA-N	Cc1ccnc2ccccc12	C10H9N	Lepidin	gamma-Methylquinoline	Lepidine	InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3	p-Methylquinoline				wikipedia	Lepidine;	;beilstein	110926;	;formula	C10H9N;	;cas	491-35-0;	;metacyc	CPD-15135;	;reaxys	110926;	;pmid	8860954	8702284
chebi:17419		chebi:11821	chebi:20058	chebi:1533		3-hydroxy-cis,cis-muconic acid		OC(=O)\\C=C/C(O)=C\\C(O)=O	158.10884	3-hydroxy-cis,cis-muconic acid	(2E,4Z)-3-hydroxyhexa-2,4-dienedioic acid	DLKZGMNZEDNHKO-BXTBVDPRSA-N	3-hydroxy-cis,cis-muconate	3-Hydroxy-cis,cis-muconate	C6H6O5	InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b2-1-,4-3+		chebi:24553		kegg	C03676;	;formula	C6H6O5
chebi:27790		chebi:9070	chebi:22079		Se-Propenylselenocysteine se-oxide		C6H11NO3Se	Se-Propenylselenocysteine se-oxide	Se-propenylselenocysteine Se-oxide	QIFLCDIYNONQHT-FTJYXMLISA-N	224.116	InChI=1S/C6H11NO3Se/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/m0/s1	C\\C=C\\[Se](=O)C[C@H](N)C(O)=O				kegg	C05706;	;formula	C6H11NO3Se
chebi:124243				N-[(2S,3S)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	InChI=1S/C31H40N4O7/c1-19-15-35(20(2)17-36)30(38)24-13-22(32-29(37)21-7-5-4-6-8-21)9-11-25(24)42-28(19)16-34(3)31(39)33-23-10-12-26-27(14-23)41-18-40-26/h9-14,19-21,28,36H,4-8,15-18H2,1-3H3,(H,32,37)(H,33,39)/t19-,20-,28+/m0/s1	C31H40N4O7	FECXZDROTYFREX-URCRQUEMSA-N	580.673				lincs	LSM-35685;	;formula	C31H40N4O7
chebi:121166				4-[[1-(2-furanylmethyl)-2,4,6-trioxo-3-propan-2-yl-1,3-diazinan-5-ylidene]methylamino]benzenesulfonamide		C19H20N4O6S	432.452	KREWFCQOVMXSDO-UHFFFAOYSA-N	CC(C)N1C(=O)C(=CNC2=CC=C(C=C2)S(=O)(=O)N)C(=O)N(C1=O)CC3=CC=CO3	InChI=1S/C19H20N4O6S/c1-12(2)23-18(25)16(10-21-13-5-7-15(8-6-13)30(20,27)28)17(24)22(19(23)26)11-14-4-3-9-29-14/h3-10,12,21H,11H2,1-2H3,(H2,20,27,28)		chebi:35358		lincs	LSM-32609;	;formula	C19H20N4O6S
chebi:16754		chebi:11970	chebi:1798	chebi:20328		4-carboxymethyl-3-methylbut-2-en-1,4-olide		InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)	CC1=CC(=O)OC1CC(O)=O	GXEVIPDDAUJTCF-UHFFFAOYSA-N	3-Methylmuconolactone	5-carboxymethyl-4-methylfuran-2(5H)-one	3-methylmuconolactone	(3-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetic acid	C7H8O4	156.13602	4-Carboxymethyl-3-methylbut-2-en-1,4-olide		chebi:23730		kegg	C04558;	;formula	C7H8O4
chebi:120146				2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide		OPJMBNVAUHUOES-UFYCRDLUSA-N	410.467	InChI=1S/C22H26N4O4/c27-15-20-19(26-22(29)13-17-3-1-2-9-24-17)5-4-18(30-20)14-21(28)25-12-8-16-6-10-23-11-7-16/h1-7,9-11,18-20,27H,8,12-15H2,(H,25,28)(H,26,29)/t18-,19-,20-/m0/s1	C1=CC=NC(=C1)CC(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCCC3=CC=NC=C3	C22H26N4O4				lincs	LSM-31589;	;formula	C22H26N4O4
chebi:79010				prostaglandin D1(1-)		CIMMACURCPXICP-PNQRDDRVSA-M	CCCCC[C@H](O)\\C=C\\[C@@H]1[C@@H](CCCCCCC([O-])=O)[C@@H](O)CC1=O	prostaglandin D1	(13E,15S)-9alpha,15-dihydroxy-11-oxoprost-13-en-1-oate	353.47360	InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,18-/m0/s1	C20H33O5		chebi:59326		formula	C20H33O5
chebi:108291				4-butyl-3-(5-propan-2-yl-3-thiophenyl)-1H-1,2,4-triazole-5-thione		CCCCN1C(=NNC1=S)C2=CSC(=C2)C(C)C	IDSUMIJKLQKIDV-UHFFFAOYSA-N	281.443	C13H19N3S2	InChI=1S/C13H19N3S2/c1-4-5-6-16-12(14-15-13(16)17)10-7-11(9(2)3)18-8-10/h7-9H,4-6H2,1-3H3,(H,15,17)				lincs	LSM-19668;	;formula	C13H19N3S2
chebi:126392				(6R,7S,8S)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		467.509	CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F	TZMUHRKRDKHYRQ-ARNLJNQMSA-N	C26H27F2N3O3	InChI=1S/C26H27F2N3O3/c1-16(2)4-3-5-17-6-8-18(9-7-17)25-22-13-30(14-24(33)31(22)23(25)15-32)26(34)29-21-12-19(27)10-11-20(21)28/h6-12,16,22-23,25,32H,4,13-15H2,1-2H3,(H,29,34)/t22-,23+,25-/m0/s1				lincs	LSM-37957;	;formula	C26H27F2N3O3
chebi:96431				3-(2,5-difluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		InChI=1S/C26H30F2N4O5/c1-16-13-32(17(2)15-33)25(34)20-10-18(6-5-9-36-4)12-29-24(20)37-23(16)14-31(3)26(35)30-22-11-19(27)7-8-21(22)28/h7-8,10-12,16-17,23,33H,9,13-15H2,1-4H3,(H,30,35)/t16-,17+,23-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)NC3=C(C=CC(=C3)F)F)[C@@H](C)CO	SYMAGNSCDPNOSH-SAHWJRBASA-N	C26H30F2N4O5	516.538				lincs	LSM-7810;	;formula	C26H30F2N4O5
chebi:67191				(2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal		C8H10O2	TYQZWSFEJJSSQR-YUHMVAQCSA-N	CC(\\C=C\\C=O)=C/C=C/O	InChI=1S/C8H10O2/c1-8(4-2-6-9)5-3-7-10/h2-7,9H,1H3/b5-3+,6-2+,8-4+	(2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal	138.16380		chebi:51688	chebi:50413		formula	C8H10O2
chebi:88681				4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate		InChI=1S/C12H16O9S/c13-9(5-8-1-3-10(14)11(15)6-8)2-4-12(16)20-7-21-22(17,18)19/h1,3,6,9,13-15H,2,4-5,7H2,(H,17,18,19)	C12H16O9S	({[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxy)sulfonic acid	YDBDCESYCNBVOY-UHFFFAOYSA-N	336.317	C=1(C=C(C=CC1O)CC(CCC(OCOS(=O)(=O)O)=O)O)O		chebi:38757		hmdb	HMDB59977;	;pmid	22827565;	;formula	C12H16O9S
chebi:124862				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C31H38F3N5O5	InChI=1S/C31H38F3N5O5/c1-18-14-39(19(2)17-40)28(41)13-23-12-25(35-30(42)36-29-20(3)37-44-21(29)4)10-11-26(23)43-27(18)16-38(5)15-22-6-8-24(9-7-22)31(32,33)34/h6-12,18-19,27,40H,13-17H2,1-5H3,(H2,35,36,42)/t18-,19-,27-/m0/s1	XNWPWURMKBHVTJ-BATDWUPUSA-N	617.660	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-36304;	;formula	C31H38F3N5O5
chebi:4746				echinenone		beta,beta-caroten-4-one	Echinenone	QXNWZXMBUKUYMD-QQGJMDNJSA-N	myoxanthin	InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+	550.85620	C40H54O	4-keto-beta-carotene	4-oxo-beta-carotene	CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C	aphanin	echinenone				beilstein	2030114;	;pdbechem	ECH;	;kegg	C08592;	;come	MOL000094;	;formula	C40H54O;	;cas	432-68-8;	;patent	US4100197	GB1549643;	;pmid	11697247	23160982	17765578	5473895;	;knapsack	C00000925;	;reaxys	2030114
chebi:112258				N-[2-(4-fluorophenyl)ethyl]-2-[2-(2-hydroxyethylamino)-1-benzimidazolyl]acetamide		C19H21FN4O2	FHRUHFWPCWVBQQ-UHFFFAOYSA-N	C1=CC=C2C(=C1)N=C(N2CC(=O)NCCC3=CC=C(C=C3)F)NCCO	356.395	InChI=1S/C19H21FN4O2/c20-15-7-5-14(6-8-15)9-10-21-18(26)13-24-17-4-2-1-3-16(17)23-19(24)22-11-12-25/h1-8,25H,9-13H2,(H,21,26)(H,22,23)				lincs	LSM-23670;	;formula	C19H21FN4O2
chebi:86636				G b S r S acetate		CC(=O)OCC(C(C=1C=CC(=C(C1)OC)OC(C)=O)OC(C)=O)OC2=C(C=C(C=C2OC)C3C4COC(C5=CC(=C(C(=C5)OC)OC(C)=O)OC)C4CO3)OC	C40H46O16	782.278585392	PVPTVZSBRUAOPS-UHFFFAOYSA-N	InChI=1S/C40H46O16/c1-20(41)50-19-35(38(54-22(3)43)24-10-11-29(53-21(2)42)30(12-24)45-5)56-40-33(48-8)15-26(16-34(40)49-9)37-28-18-51-36(27(28)17-52-37)25-13-31(46-6)39(55-23(4)44)32(14-25)47-7/h10-16,27-28,35-38H,17-19H2,1-9H3				formula	C40H46O16
chebi:9132				Shihunine		203.238	CN1CCCC11OC(=O)c2ccccc12	InChI=1S/C12H13NO2/c1-13-8-4-7-12(13)10-6-3-2-5-9(10)11(14)15-12/h2-3,5-6H,4,7-8H2,1H3	Shihunine	YWAAZZCPWLHJAN-UHFFFAOYSA-N	C12H13NO2				cas	4031-12-3;	;kegg	C10615;	;knapsack	C00002361;	;formula	C12H13NO2
chebi:106853				1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C28H43N5O6	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CNC	OIOMLIQJBPNRTR-QAAIKFCJSA-N	InChI=1S/C28H43N5O6/c1-17-15-33(18(2)16-34)27(35)23-13-22(30-28(36)31-26-20(4)32-39-21(26)5)10-11-24(23)38-19(3)9-7-8-12-37-25(17)14-29-6/h10-11,13,17-19,25,29,34H,7-9,12,14-16H2,1-6H3,(H2,30,31,36)/t17-,18-,19-,25+/m1/s1	545.672		chebi:24995		lincs	LSM-18208;	;formula	C28H43N5O6
chebi:63708				isopimara-8(14),15-diene		(-)-sandaracopimaradiene	isopimara-8(14),15-diene	272.46810	C20H32	(4aS,4bS,7R,10aS)-1,1,4a,7-tetramethyl-7-vinyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene	InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m0/s1	(-)-isopimara-8(14),15-diene	sandaracopimaradiene	(13alpha)-pimara-8(14),15-diene	[H][C@]12CC[C@](C)(C=C)C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C	XDSYKASBVOZOAG-QGZVKYPTSA-N	(-)-8(14),15-isopimaradiene				pmid	5950472	21323642	15277764;	;formula	C20H32;	;reaxys	1876989
chebi:104064				4-[[4-(1-pyrrolidinyl)-2-quinazolinyl]amino]phenol		C18H18N4O	InChI=1S/C18H18N4O/c23-14-9-7-13(8-10-14)19-18-20-16-6-2-1-5-15(16)17(21-18)22-11-3-4-12-22/h1-2,5-10,23H,3-4,11-12H2,(H,19,20,21)	306.362	NVPSCBQVMTWTEQ-UHFFFAOYSA-N	C1CCN(C1)C2=NC(=NC3=CC=CC=C32)NC4=CC=C(C=C4)O				lincs	LSM-15422;	;formula	C18H18N4O
chebi:75329				(8E,10S)-10-hydroxy-8-octadecenoate		(8E,10S)-10-hydroxyoctadec-8-enoate	CCCCCCCC[C@H](O)\\C=C\\CCCCCCC([O-])=O	C18H33O3	297.45280	InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)/p-1/b15-12+/t17-/m0/s1	RXBFKZNLXJKTLQ-VMEIHUARSA-M		chebi:2580	chebi:59835	chebi:57560		pmid	15028873;	;formula	C18H33O3
chebi:60539				Mo(=O)-bis(molybdopterin guanine dinucleotide)(4-)		Nc1nc2NC3OC(COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)C4=C(S[Mo]5(=O)(S4)SC4=C(S5)C5Nc6c(NC5OC4COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)nc(N)[nH]c6=O)C3Nc2c(=O)[nH]1	SPLYCLQDZVSNSU-QLYGWHLRSA-F	InChI=1S/2C20H26N10O13P2S2.Mo.O/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;/h2*3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);;/q;;+4;/p-8/t2*4-,5?,6?,9-,10-,17?,18-;;/m11../s1	Mo(=O)-bis(molybdopterin guanine dinucleotide) tetraanion	1584.99000	C40H44MoN20O27P4S4	Mo-bis(molybdopterin guanine dinucleotide)	molybdate-bis(molybdopterin guanine dinucleotide) tetraanion				pmid	11250197;	;formula	C40H44MoN20O27P4S4
chebi:78259				oryzalexin E		RGLTYROISYBKIW-BDUQCRIQSA-N	InChI=1S/C20H32O2/c1-6-18(4)11-12-20(22)14(13-18)7-8-15-17(2,3)16(21)9-10-19(15,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16-,18-,19-,20+/m1/s1	ent-sandaracopimaradien-3alpha,7beta-diol	(3alpha,5beta,9beta,10alpha)-pimara-8(14),15-diene-3,9-diol	oryzalexin E	C20H32O2	304.46690	3alpha,9beta-dihydroxy-ent-sandaracopimaradiene	CC1(C)[C@H](O)CC[C@]2(C)[C@@H]1CCC1=C[C@@](C)(CC[C@@]21O)C=C				cas	150943-96-7;	;hmdb	HMDB39702;	;metacyc	CPD-16611;	;formula	C20H32O2;	;pmid	23795884
chebi:36459				homocitrate(1-)		C7H9O7		chebi:36299		formula	C7H9O7
chebi:106978				4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		562.785	NSUWFWDPIIGHAU-MNGFJMBLSA-N	InChI=1S/C31H54N4O5/c1-8-16-34(7)21-29-23(2)20-35(24(3)22-36)31(38)27-19-26(32-30(37)13-11-17-33(5)6)14-15-28(27)40-25(4)12-9-10-18-39-29/h14-15,19,23-25,29,36H,8-13,16-18,20-22H2,1-7H3,(H,32,37)/t23-,24+,25-,29-/m1/s1	C31H54N4O5	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C		chebi:24995		lincs	LSM-18332;	;formula	C31H54N4O5
chebi:101400				2-[(2R,5R,6R)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[3-(4-morpholinyl)propyl]acetamide		C23H34N4O7	InChI=1S/C23H34N4O7/c28-14-21-18(26-23(30)25-16-2-5-19-20(12-16)33-15-32-19)4-3-17(34-21)13-22(29)24-6-1-7-27-8-10-31-11-9-27/h2,5,12,17-18,21,28H,1,3-4,6-11,13-15H2,(H,24,29)(H2,25,26,30)/t17-,18-,21+/m1/s1	WGFFUWNETOGMCB-OPYAIIAOSA-N	478.540	C1C[C@H]([C@@H](O[C@H]1CC(=O)NCCCN2CCOCC2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4				lincs	LSM-12763;	;formula	C23H34N4O7
chebi:61696				L-prolinylglycine zwitterion		172.18180	C7H12N2O3	Pro-Gly	RNKSNIBMTUYWSH-YFKPBYRVSA-N	InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1	[O-]C(=O)CNC(=O)[C@@H]1CCC[NH2+]1	prolylglycine	L-prolinylglycine		chebi:60466		formula	C7H12N2O3
chebi:82579				Aflatoxin P1		298.24700	NRCXNPKDOMYPPJ-HYORBCNSSA-N	Oc1cc2O[C@H]3OC=C[C@H]3c2c2oc(=O)c3C(=O)CCc3c12	AFP1	C16H10O6	InChI=1S/C16H10O6/c17-8-2-1-6-11-9(18)5-10-13(7-3-4-20-16(7)21-10)14(11)22-15(19)12(6)8/h3-5,7,16,18H,1-2H2/t7-,16+/m0/s1				cas	32215-02-4;	;kegg	C19587;	;formula	C16H10O6
chebi:23893				ecdysone phosphate		ecdysone phosphates		chebi:23895		formula	
chebi:5513				Gnididilatin		C37H48O10	652.772	CCCCCCCCCC12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]5(O)[C@@H](C=C(C)C5=O)[C@@]4(O1)[C@H](C)[C@@H](OC(=O)c1ccccc1)[C@@]3(O2)C(C)=C	MAKBJYBPYTYDBJ-OMLIOTFFSA-N	Gnididilatin	InChI=1S/C37H48O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h12-14,16-17,19,23,25-26,28-30,32,38,41-42H,2,6-11,15,18,20H2,1,3-5H3/t23-,25-,26+,28-,29+,30-,32-,33+,34?,35-,36+,37+/m1/s1				cas	60195-69-9;	;kegg	C09101;	;knapsack	C00003432;	;formula	C37H48O10
chebi:67667				Longikaurin E		VLCMAXYGZMNIMT-HZOQYMFKSA-N	[H][C@]12C[C@@H](OC(C)=O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)C2=C	InChI=1S/C22H30O6/c1-11-13-8-14(28-12(2)23)15-20-7-5-6-19(3,4)16(20)18(25)22(26,27-10-20)21(15,9-13)17(11)24/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14+,15-,16+,18-,20+,21-,22+/m0/s1	390.47000	C22H30O6				pmid	21534539;	;formula	C22H30O6
chebi:52927				To-Pro-1(2+)		To-Pro-1 dication	4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]quinolinium	BCTNMRNAMOIDHS-UHFFFAOYSA-N	[H]C(=C1C=CN(CCC[N+](C)(C)C)c2ccccc12)c1sc2ccccc2[n+]1C	3-methyl-2-({1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}methyl)-1,3-benzothiazol-3-ium	InChI=1S/C24H29N3S/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21/h5-8,10-14,16,18H,9,15,17H2,1-4H3/q+2	To-Pro-1 cation	391.57200	C24H29N3S				formula	C24H29N3S
chebi:79673				9-Bromo-11beta-hydroxy-16alpha-methylpregn-4-ene-3,20-dione		423.38400	SQLIUCAXJYQFID-GAYBOGBZSA-N	C22H31BrO3	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@]2(C)[C@H]1C(C)=O	InChI=1S/C22H31BrO3/c1-12-9-17-16-6-5-14-10-15(25)7-8-21(14,4)22(16,23)18(26)11-20(17,3)19(12)13(2)24/h10,12,16-19,26H,5-9,11H2,1-4H3/t12-,16+,17+,18+,19-,20+,21+,22+/m1/s1				kegg	C15155;	;formula	C22H31BrO3
chebi:84505				hexadecasphing-4-enine-1-phosphate		351.41860	InChI=1S/C16H34NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)15(17)14-22-23(19,20)21/h12-13,15-16,18H,2-11,14,17H2,1H3,(H2,19,20,21)/b13-12+/t15-,16+/m0/s1	IQHNJQKWEMCXAD-YYZTVXDQSA-N	(2S,3R,4E)-2-amino-3-hydroxyhexadec-4-en-1-yl dihydrogen phosphate	C16H34NO5P	CCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)COP(O)(O)=O	C16 Sphingosine-1-phosphate		chebi:77068		reaxys	9729122;	;formula	C16H34NO5P;	;lipid_maps_instance	LMSP01050005
chebi:131524				manganese(II) sulfate pentahydrate		O.O.O.O.O.[Mn+2].S([O-])([O-])(=O)=O	manganese(2+) sulfate pentahydrate	H10MnO9S	MnSO4.5H2O	SCVOEYLBXCPATR-UHFFFAOYSA-L	manganese(2+) sulfate--water (1/5)	InChI=1S/Mn.H2O4S.5H2O/c;1-5(2,3)4;;;;;/h;(H2,1,2,3,4);5*1H2/q+2;;;;;;/p-2	manganese(II) sulphate pentahydrate	manganese(2+) sulphate pentahydrate	241.078				wikipedia	Manganese(II)_sulfate;	;reaxys	13431229;	;formula	H10MnO9S
chebi:74780				aluminium sulfate hexadecahydrate		TYYRFZAVEXQXSN-UHFFFAOYSA-H	Al2(SO4)3.16H2O	O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O	aluminum(III) sulfate hexadecahydrate	aluminum sulfate.16H2O	aluminium sulfate--water (1/16)	InChI=1S/2Al.3H2O4S.16H2O/c;;3*1-5(2,3)4;;;;;;;;;;;;;;;;/h;;3*(H2,1,2,3,4);16*1H2/q2*+3;;;;;;;;;;;;;;;;;;;/p-6	dialuminium sulfate hexadecahydrate	Al2H32O28S3	dialuminum sulfate hexadecahydrate	aluminium(III) sulfate hexadecahydrate	630.39500	aluminium sulfate.16H2O				cas	16828-11-8;	;reaxys	11334009;	;formula	Al2H32O28S3
chebi:109846				2-[(5-phenyl-1,3,4-oxadiazol-2-yl)thio]-1-(2,2,4,6-tetramethyl-1-quinolinyl)ethanone		InChI=1S/C23H23N3O2S/c1-15-10-11-19-18(12-15)16(2)13-23(3,4)26(19)20(27)14-29-22-25-24-21(28-22)17-8-6-5-7-9-17/h5-13H,14H2,1-4H3	AYQGFKIZSAKEBZ-UHFFFAOYSA-N	CC1=CC2=C(C=C1)N(C(C=C2C)(C)C)C(=O)CSC3=NN=C(O3)C4=CC=CC=C4	C23H23N3O2S	405.515				lincs	LSM-21274;	;formula	C23H23N3O2S
chebi:58724				threo-3-methyl-L-aspartate(1-)		(2S,3S)-2-azaniumyl-3-methylbutanedioate	C[C@@H]([C@H]([NH3+])C([O-])=O)C([O-])=O	C5H8NO4	146.12130	LXRUAYBIUSUULX-HRFVKAFMSA-M	InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-1/t2-,3-/m0/s1	threo-3-methyl-L-aspartate		chebi:33558		formula	C5H8NO4
chebi:89243				1-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-2-[(11Z)-icosenoyl]-sn-glycero-3-phospho-1D-myo-inositol		InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,41,44-49,52-56H,3-4,6,8-10,12,14-16,21-22,24,26-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,20-18-,25-23-/t41-,44-,45-,46+,47-,48-,49-/m1/s1	PIno(20:4/20:1)	1-Eicsoatetraenoyl-2-eicosenoyl-sn-glycero-3-phosphoinositol	PI(20:4n3/20:1n9)	PI(20:4/20:1)	Phosphatidylinositol(20:4w3/20:1w9)	(2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-{[(11Z)-icos-11-enoyl]oxy}propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	PI(20:4w3/20:1w9)	Phosphatidylinositol(20:4n3/20:1n9)	PIno(40:5)	C(C/C=C\\CCCCCCCC)CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)=O	PI(20:4(8Z,11Z,14Z,17Z)/20:1(11Z))	PIno(20:4n3/20:1n9)	Phosphatidylinositol(20:4/20:1)	DFVYHWRJXSIHDY-IDUKVEHYSA-N	Phosphatidylinositol(40:5)	1-(8Z,11Z,14Z,17Z-Eicosapentaenoyl)-2-(11Z-eicosenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	C49H85O13P	[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	913.167	PI(40:5)	PIno(20:4w3/20:1w9)		chebi:16749		hmdb	HMDB09904;	;pmid	20671299;	;formula	C49H85O13P
chebi:126494				N-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		539.730	C27H45N3O6S	InChI=1S/C27H45N3O6S/c1-19-15-30(20(2)18-31)27(32)24-14-23(28-37(5,33)34)11-12-25(24)36-21(3)8-6-7-13-35-26(19)17-29(4)16-22-9-10-22/h11-12,14,19-22,26,28,31H,6-10,13,15-18H2,1-5H3/t19-,20-,21-,26+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CC3	DRBRVKGUSIXHOZ-AXMKBWGCSA-N		chebi:24995		lincs	LSM-38058;	;formula	C27H45N3O6S
chebi:92426				3-[[(2R)-2-[2-(4-methyl-1-piperidinyl)ethyl]-1-pyrrolidinyl]sulfonyl]phenol		C18H28N2O3S	CC1CCN(CC1)CC[C@H]2CCCN2S(=O)(=O)C3=CC=CC(=C3)O	InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1	HWKROQUZSKPIKQ-MRXNPFEDSA-N	352.493		chebi:35358		lincs	LSM-2529;	;formula	C18H28N2O3S
chebi:89081				PC(20:2(11Z,14Z)/18:2(9Z,12Z))		PC(38:4)	Phosphatidylcholine(20:2w6/18:2w6)	GPCho(20:2w6/18:2w6)	PC aa C38:4	Phosphatidylcholine(38:4)	ZPAYLLVKQCNXOK-JEHIXBSSSA-N	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(20:2/18:2)	Lecithin	C46H84NO8P	(2-{[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(38:4)	Phosphatidylcholine(20:2/18:2)	PC(20:2w6/18:2w6)	PC(20:2n6/18:2n6)	GPCho(20:2n6/18:2n6)	1-Eicosadienoyl-2-linoleoyl-sn-glycero-3-phosphocholine	810.137	InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h14-17,20-22,24,44H,6-13,18-19,23,25-43H2,1-5H3/b16-14-,17-15-,22-20-,24-21-/t44-/m1/s1	GPCho(20:2/18:2)	Phosphatidylcholine(20:2n6/18:2n6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08336;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO8P;	;pmid	24023812
chebi:58644				p-coumaroylagmatine(1+)		InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/p+1	NC(=[NH2+])NCCCCNC(=O)C=Cc1ccc(O)cc1	amino[(4-{[3-(4-hydroxyphenyl)acryloyl]amino}butyl)amino]methaniminium	C14H21N4O2	AKIHYQWCLCDMMI-UHFFFAOYSA-O	277.34160	N-(4-guanidinobutyl)-4-hydroxycinnamamide		chebi:60251		formula	C14H21N4O2
chebi:99100				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		InChI=1S/C25H28F3N3O6/c1-35-9-8-29-22(33)12-17-11-19-18-10-16(6-7-20(18)37-23(19)21(13-32)36-17)31-24(34)30-15-4-2-14(3-5-15)25(26,27)28/h2-7,10,17,19,21,23,32H,8-9,11-13H2,1H3,(H,29,33)(H2,30,31,34)/t17-,19+,21-,23-/m0/s1	523.502	COCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F	C25H28F3N3O6	JDHDHCLBKAEOSQ-FTJYFCJYSA-N				lincs	LSM-10479;	;formula	C25H28F3N3O6
chebi:127868				[(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-(3-fluorophenyl)methanone		InChI=1S/C29H34FN3O3/c1-31-24-15-22(36-2)8-9-23(24)26-27(31)25(17-34)33(16-19-6-7-19)18-29(26)10-12-32(13-11-29)28(35)20-4-3-5-21(30)14-20/h3-5,8-9,14-15,19,25,34H,6-7,10-13,16-18H2,1-2H3/t25-/m0/s1	TZHJGUQDTJYVOJ-VWLOTQADSA-N	C29H34FN3O3	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)C(=O)C5=CC(=CC=C5)F)CC6CC6)CO	491.598				lincs	LSM-39424;	;formula	C29H34FN3O3
chebi:131266				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C24H34F3N5O3/c1-17-12-31(18(2)15-33)23(34)9-6-10-32-20(11-28-29-32)16-35-22(17)14-30(3)13-19-7-4-5-8-21(19)24(25,26)27/h4-5,7-8,11,17-18,22,33H,6,9-10,12-16H2,1-3H3/t17-,18+,22+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)[C@@H](C)CO	QZCZRKJJOTUXQW-FGSXEWAUSA-N	C24H34F3N5O3	497.555		chebi:24995		lincs	LSM-23917;	;formula	C24H34F3N5O3
chebi:117294				2-[(1S,3R,4aR,9aS)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		InChI=1S/C27H34N4O5/c32-16-24-26-22(12-20(35-24)13-25(33)29-15-17-5-4-10-28-14-17)21-11-19(8-9-23(21)36-26)31-27(34)30-18-6-2-1-3-7-18/h4-5,8-11,14,18,20,22,24,26,32H,1-3,6-7,12-13,15-16H2,(H,29,33)(H2,30,31,34)/t20-,22-,24+,26+/m1/s1	OBJFROVCRIKTIC-GUAAGHCTSA-N	C27H34N4O5	C1CCC(CC1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CN=CC=C5	494.584				lincs	LSM-28743;	;formula	C27H34N4O5
chebi:45805				2-thiouridine 5'-phosphate		[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H])n1c([H])c([H])c(=O)n([H])c1=S	C9H13N2O8PS	340.24796	1-(5-O-phosphono-beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one	1-(BETA-D-RIBOFURANOSYL)-2-THIO-URACIL-5'-PHOSPHATE	InChI=1S/C9H13N2O8PS/c12-5-1-2-11(9(21)10-5)8-7(14)6(13)4(19-8)3-18-20(15,16)17/h1-2,4,6-8,13-14H,3H2,(H,10,12,21)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1	OEUXFECIJDETRF-XVFCMESISA-N		chebi:26978	chebi:27232		pdbechem	SUR;	;formula	C9H13N2O8PS
chebi:93681				1-[4-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]-1-piperazinyl]ethanone		C21H27N3O3	InChI=1S/C21H27N3O3/c1-16(25)23-10-12-24(13-11-23)19-7-5-18(6-8-19)22-15-17-4-9-20(26-2)21(14-17)27-3/h4-9,14,22H,10-13,15H2,1-3H3	MAUJBUWKKPHCKN-UHFFFAOYSA-N	CC(=O)N1CCN(CC1)C2=CC=C(C=C2)NCC3=CC(=C(C=C3)OC)OC	369.458				lincs	LSM-4159;	;formula	C21H27N3O3
chebi:123430				1-(2,4-difluorophenyl)-2-methyl-N-[2-(4-morpholinyl)ethyl]-5-benzimidazolecarboxamide		CC1=NC2=C(N1C3=C(C=C(C=C3)F)F)C=CC(=C2)C(=O)NCCN4CCOCC4	HPAKOGINWWBKLC-UHFFFAOYSA-N	InChI=1S/C21H22F2N4O2/c1-14-25-18-12-15(21(28)24-6-7-26-8-10-29-11-9-26)2-4-20(18)27(14)19-5-3-16(22)13-17(19)23/h2-5,12-13H,6-11H2,1H3,(H,24,28)	400.423	C21H22F2N4O2				lincs	LSM-34872;	;formula	C21H22F2N4O2
chebi:110984				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		InChI=1S/C28H41N3O6S/c1-20-18-31(21(2)19-32)28(33)25-16-23(30-38(34,35)24-11-6-5-7-12-24)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-29-4/h5-7,11-14,16,20-22,27,29-30,32H,8-10,15,17-19H2,1-4H3/t20-,21-,22-,27+/m0/s1	JLURSCHFCUHCJF-GHIUXRNCSA-N	C28H41N3O6S	547.709	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-22428;	;formula	C28H41N3O6S
chebi:116783				3-methyl-4-oxo-1-phthalazinecarboxylic acid [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] ester		389.405	CXSORLPSCHPMMN-UHFFFAOYSA-N	CCC1=CC=CC2=C1NC=C2C(=O)COC(=O)C3=NN(C(=O)C4=CC=CC=C43)C	C22H19N3O4	InChI=1S/C22H19N3O4/c1-3-13-7-6-10-15-17(11-23-19(13)15)18(26)12-29-22(28)20-14-8-4-5-9-16(14)21(27)25(2)24-20/h4-11,23H,3,12H2,1-2H3				lincs	LSM-28235;	;formula	C22H19N3O4
chebi:91971				LSM-1925		C1=CC=C(C=C1)C2C3=C(C=CC4=CC=CC=C43)OC5=NC=NC(=C25)N	InChI=1S/C21H15N3O/c22-20-19-17(14-7-2-1-3-8-14)18-15-9-5-4-6-13(15)10-11-16(18)25-21(19)24-12-23-20/h1-12,17H,(H2,22,23,24)	C21H15N3O	JJGHVQNGNRZIMN-UHFFFAOYSA-N	325.364				lincs	LSM-1925;	;formula	C21H15N3O
chebi:115879				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		504.620	NQTWUKGAHCTDGB-DNVFCKCGSA-N	C26H40N4O6	InChI=1S/C26H40N4O6/c1-6-24(31)27-20-7-8-21-22(13-20)36-17-19(3)30(25(32)16-29-9-11-35-12-10-29)14-18(2)23(34-5)15-28(4)26(21)33/h7-8,13,18-19,23H,6,9-12,14-17H2,1-5H3,(H,27,31)/t18-,19-,23-/m1/s1	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)CN3CCOCC3)C)OC)C		chebi:24995		lincs	LSM-27336;	;formula	C26H40N4O6
chebi:126432				D-tyrosine betaine		D-N,N,N-trimethyltyrosine	InChI=1S/C12H17NO3/c1-13(2,3)11(12(15)16)8-9-4-6-10(14)7-5-9/h4-7,11H,8H2,1-3H3,(H-,14,15,16)/t11-/m1/s1	C12H17NO3	(2R)-3-(4-hydroxyphenyl)-2-(trimethylazaniumyl)propanoate	N,N,N-trimethyl-D-tyrosine	KDVBLCRQNNLSIV-LLVKDONJSA-N	C([C@@H](CC1=CC=C(C=C1)O)[N+](C)(C)C)([O-])=O	223.269		chebi:90141		formula	C12H17NO3
chebi:112018				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		483.561	InChI=1S/C25H33N5O5/c1-6-23(31)28-18-7-8-19-21(11-18)35-15-17(3)30(25(33)20-12-26-9-10-27-20)13-16(2)22(34-5)14-29(4)24(19)32/h7-12,16-17,22H,6,13-15H2,1-5H3,(H,28,31)/t16-,17+,22+/m0/s1	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=NC=CN=C3)C)OC)C	C25H33N5O5	LUHNOTAECPFVLC-GSHUGGBRSA-N		chebi:24995		lincs	LSM-23431;	;formula	C25H33N5O5
chebi:88108				7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid		7alpha,12alpha-Dihydroxy-3-oxo-cholanoic acid	3-dehydrocholic acid	406.556	C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C	7,12-Dihydroxy-3-oxocholanic acid	InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1	7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid	3-ketocholic acid	C24H38O5	(5beta,7alpha,12alpha)-7,12-dihydroxy-3-oxocholan-24-oic acid	OEKUSRBIIZNLHZ-DJDNIQJZSA-N	3-oxocholic acid		chebi:23775	chebi:47788	chebi:3098		hmdb	HMDB00502;	;formula	C24H38O5;	;lipid_maps_instance	LMST04010190;	;cas	2304-89-4;	;pmid	1888771	26192599	18583509;	;reaxys	3223129
chebi:98398				N-[(2S,3R,6R)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide		328.405	InChI=1S/C16H28N2O5/c1-18(2)15(20)9-12-3-4-13(14(10-19)23-12)17-16(21)11-5-7-22-8-6-11/h11-14,19H,3-10H2,1-2H3,(H,17,21)/t12-,13-,14-/m1/s1	C16H28N2O5	CN(C)C(=O)C[C@H]1CC[C@H]([C@H](O1)CO)NC(=O)C2CCOCC2	WYRQMVCVXSYSKJ-MGPQQGTHSA-N				lincs	LSM-9777;	;formula	C16H28N2O5
chebi:115255				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		C26H38F3N3O4	513.594	GMUJITXJIMGEOF-IEGUWTFLSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	InChI=1S/C26H38F3N3O4/c1-17-14-32(12-11-26(27,28)29)18(2)16-36-22-13-20(30-24(33)19-7-5-6-8-19)9-10-21(22)25(34)31(3)15-23(17)35-4/h9-10,13,17-19,23H,5-8,11-12,14-16H2,1-4H3,(H,30,33)/t17-,18+,23-/m1/s1		chebi:24995		lincs	LSM-26712;	;formula	C26H38F3N3O4
chebi:93471				4-[(1-methyl-2-oxo-4-quinolinyl)oxy]-N-(4-methyl-2-pyridinyl)butanamide		CC1=CC(=NC=C1)NC(=O)CCCOC2=CC(=O)N(C3=CC=CC=C32)C	C20H21N3O3	351.400	InChI=1S/C20H21N3O3/c1-14-9-10-21-18(12-14)22-19(24)8-5-11-26-17-13-20(25)23(2)16-7-4-3-6-15(16)17/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,21,22,24)	KRZBWKRPRKNWHY-UHFFFAOYSA-N				lincs	LSM-3886;	;formula	C20H21N3O3
chebi:120327				2-[(2S,3S,6S)-3-[[(cyclopentylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide		InChI=1S/C17H29N3O5/c1-24-9-8-18-16(22)10-13-6-7-14(15(11-21)25-13)20-17(23)19-12-4-2-3-5-12/h6-7,12-15,21H,2-5,8-11H2,1H3,(H,18,22)(H2,19,20,23)/t13-,14+,15-/m1/s1	COCCNC(=O)C[C@H]1C=C[C@@H]([C@H](O1)CO)NC(=O)NC2CCCC2	C17H29N3O5	PYHXZAPBOUOXMO-QLFBSQMISA-N	355.430				lincs	LSM-31770;	;formula	C17H29N3O5
chebi:127084				(1S)-1-(hydroxymethyl)-7-methoxy-N-(4-methoxyphenyl)-2-[2-(4-morpholinyl)-1-oxoethyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		577.672	InChI=1S/C31H39N5O6/c1-40-22-5-3-21(4-6-22)32-30(39)35-11-9-31(10-12-35)20-36(27(38)18-34-13-15-42-16-14-34)26(19-37)29-28(31)24-8-7-23(41-2)17-25(24)33-29/h3-8,17,26,33,37H,9-16,18-20H2,1-2H3,(H,32,39)/t26-/m1/s1	HFGJOCYUVOTFPL-AREMUKBSSA-N	COC1=CC=C(C=C1)NC(=O)N2CCC3(CC2)CN([C@@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)C(=O)CN6CCOCC6	C31H39N5O6				lincs	LSM-38647;	;formula	C31H39N5O6
chebi:120089				3-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxanyl]benzamide		CC1=CC=C(C=C1)S(=O)(=O)NCC[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	InChI=1S/C22H27FN2O5S/c1-15-5-8-19(9-6-15)31(28,29)24-12-11-18-7-10-20(21(14-26)30-18)25-22(27)16-3-2-4-17(23)13-16/h2-6,8-9,13,18,20-21,24,26H,7,10-12,14H2,1H3,(H,25,27)/t18-,20-,21+/m0/s1	450.526	NLJLXKOEVYKMMF-SESVDKBCSA-N	C22H27FN2O5S				lincs	LSM-31532;	;formula	C22H27FN2O5S
chebi:129353				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		C26H31N3O5	InChI=1S/C26H31N3O5/c30-21-14-29(26(32)19-6-3-9-27-13-19)23-8-7-22(34-24(23)16-33-15-21)12-25(31)28-20-10-17-4-1-2-5-18(17)11-20/h1-6,9,13,20-24,30H,7-8,10-12,14-16H2,(H,28,31)/t21-,22+,23-,24+/m1/s1	465.542	NQTUMADNUVHZQX-QPXUXIHVSA-N	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CN=CC=C3)O)O[C@@H]1CC(=O)NC4CC5=CC=CC=C5C4				lincs	LSM-40904;	;formula	C26H31N3O5
chebi:68922				bruceolline K		C19H23NO7	CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)c2c1[nH]c1ccccc21	InChI=1S/C19H23NO7/c1-19(2)16-11(8-5-3-4-6-9(8)20-16)13(23)17(19)27-18-15(25)14(24)12(22)10(7-21)26-18/h3-6,10,12,14-15,17-18,20-22,24-25H,7H2,1-2H3/t10-,12-,14+,15-,17+,18+/m1/s1	(2R)-3,3-dimethyl-1-oxo-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl beta-D-glucopyranoside	OVQDAMWIXJSLMW-UZLGDHMWSA-N	377.38840		chebi:3992	chebi:22798		pmid	22070654;	;formula	C19H23NO7;	;reaxys	22123613
chebi:111173				4-[(3-butoxy-4-methoxyphenyl)methyl]-2-imidazolidinone		278.347	C15H22N2O3	CCCCOC1=C(C=CC(=C1)CC2CNC(=O)N2)OC	PDMUULPVBYQBBK-UHFFFAOYSA-N	InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)		chebi:51683		lincs	LSM-22623;	;formula	C15H22N2O3
chebi:3049				benzatropine mesylate		3endo-benzhydryloxytropane mesylate	403.53500	3alpha-(diphenylmethoxy)-1alphaH,5alphaH-tropane mesylate	C22H29NO4S	CPFJLLXFNPCTDW-BWSPSPBFSA-N	benzatropine methanesulfonate	CS([O-])(=O)=O.[H][C@]1(C[C@]2([H])CC[C@]([H])(C1)[NH+]2C)OC(c1ccccc1)c1ccccc1	3alpha-(diphenylmethoxy)-1alphaH,5alphaH-tropane methanesulfonate	3alpha-(diphenylmethoxy)tropane mesylate	InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;	3alpha-(diphenylmethoxy)tropane methanesulfonate	benztropine mesilate	3-diphenylmethoxytropane mesylate	(3-endo)-3-(diphenylmethoxy)-8-methyl-8-azoniabicyclo[3.2.1]octane methanesulfonate	benztropine mesylate	tropine benzohydryl ether mesylate	3-diphenylmethoxytropane methanesulfonate	tropine benzohydryl ether methanesulphonate	(3-endo)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane methanesulfonate	benztropine methanesulfonate	3endo-benzhydryloxytropane methanesulphonate				beilstein	3826475;	;kegg	D00778;	;formula	C22H29NO4S;	;patent	US2595405;	;cas	132-17-2;	;drugbank	DB00245
chebi:123815				1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		561.630	C30H35N5O6	InChI=1S/C30H35N5O6/c1-19-14-35(20(2)17-36)29(37)23-5-4-6-24(33-30(38)32-22-7-8-25-26(13-22)40-18-39-25)28(23)41-27(19)16-34(3)15-21-9-11-31-12-10-21/h4-13,19-20,27,36H,14-18H2,1-3H3,(H2,32,33,38)/t19-,20-,27-/m1/s1	NCLMVBXMEZWKRK-SEXOINJZSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CN(C)CC5=CC=NC=C5)[C@H](C)CO				lincs	LSM-35257;	;formula	C30H35N5O6
chebi:31869				Mozavaptane hydrochloride		C27H29N3O2.HCl	Mozavaptane hydrochloride				cas	138470-70-9;	;kegg	D01855;	;formula	C27H29N3O2.HCl
chebi:85255				geranyl acetoacetate		C14H22O3	CC(=O)CC(=O)OC\\C=C(/C)CCC=C(C)C	(2E)-3,7-dimethylocta-2,6-dien-1-yl 3-oxobutanoate	acetoacetic acid-(3,7-dimethyl-octa-2,6-dienyl ester)	RYILZWKGLGVPOC-XYOKQWHBSA-N	238.32270	InChI=1S/C14H22O3/c1-11(2)6-5-7-12(3)8-9-17-14(16)10-13(4)15/h6,8H,5,7,9-10H2,1-4H3/b12-8+		chebi:33308		cas	10032-00-5;	;reaxys	1789343;	;formula	C14H22O3
chebi:29638				N-(3-Hydroxy-7-cis-tetradecenoyl)homoserine lactone		InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h7-8,15-16,20H,2-6,9-14H2,1H3,(H,19,21)/b8-7-/t15?,16-/m0/s1	N-(3-Hydroxy-7-cis-tetradecenoyl)homoserine lactone	CCCCCC\\C=C/CCCC(O)CC(=O)N[C@H]1CCOC1=O	325.444	C18H31NO4	GFSFGXWHLLUVRK-UPVLWJCGSA-N		chebi:51569		kegg	C11845;	;formula	C18H31NO4
chebi:38839				N,N-diethyl-3-hydroxybut-2-enamide		C8H15NO2	HFULVRQKWHMTMH-UHFFFAOYSA-N	157.21024	[H]C(=C(C)O)C(=O)N(CC)CC	N,N-diethyl-3-hydroxybut-2-enamide	InChI=1S/C8H15NO2/c1-4-9(5-2)8(11)6-7(3)10/h6,10H,4-5H2,1-3H3		chebi:29347		beilstein	3048481;	;formula	C8H15NO2
chebi:65145				3',4'-O-disulfo-N-acetyllactosamine		C14H25NO17S2	2-acetamido-2-deoxy-4-O-(3,4-di-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranose	InChI=1S/C14H25NO17S2/c1-4(18)15-7-8(19)10(5(2-16)28-13(7)21)30-14-9(20)12(32-34(25,26)27)11(6(3-17)29-14)31-33(22,23)24/h5-14,16-17,19-21H,2-3H2,1H3,(H,15,18)(H,22,23,24)(H,25,26,27)/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14+/m1/s1	BDEAGLPLJHLHOI-HTOUAXGPSA-N	3,4-di-O-sulfo-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	3,4-di-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	543.47500	3,4-di-O-sulfo-beta-D-Galp-(1->4)-beta-D-GlcpNAc	3,4-di-O-sulfo-beta-D-Gal-(1->4)-beta-D-GlcNAc	[3OSO3][4OSO3]Galbeta-D1-4GlcNAcbeta-D	3,4-di-O-sulfo-beta-D-galactosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucose	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H]1O		chebi:37909		pmid	19443021;	;formula	C14H25NO17S2
chebi:29311				chlorine(.)		monochlorine	35.45270	Cl	chlorine(.)	InChI=1S/Cl	[Cl]	ZAMOUSCENKQFHK-UHFFFAOYSA-N	Cl(.)	chlorine radical		chebi:33432		cas	22537-15-1;	;formula	Cl
chebi:80369				7-hydroxy-2',4',5'-trimethoxyisoflavone		328.31600	COc1cc(OC)c(cc1OC)-c1coc2cc(O)ccc2c1=O	InChI=1S/C18H16O6/c1-21-14-8-17(23-3)16(22-2)7-12(14)13-9-24-15-6-10(19)4-5-11(15)18(13)20/h4-9,19H,1-3H3	7-hydroxy-3-(2,4,5-trimethoxyphenyl)-4H-1-benzopyran-4-one	C18H16O6	IXZYJZHCXHSCDY-UHFFFAOYSA-N		chebi:38756	chebi:38755		kegg	C16188;	;knapsack	C00009413;	;formula	C18H16O6
chebi:99630				LSM-11009		C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20-,21+,22+/m1/s1	XYLRKRISJMFHFX-UYIOJHFGSA-N	473.563		chebi:24995		lincs	LSM-11009;	;formula	C25H35N3O6
chebi:85133				12-(phosphonooxy)octadecanoic acid		QZULXZYUVCCXJM-UHFFFAOYSA-N	12-(phosphonooxy)octadecanoic acid	InChI=1S/C18H37O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h17H,2-16H2,1H3,(H,19,20)(H2,21,22,23)	380.45650	C18H37O6P	12-(phosphonooxy)stearic acid	CCCCCCC(CCCCCCCCCCC(O)=O)OP(O)(O)=O		chebi:36952		formula	C18H37O6P
chebi:29798				bis(oxidonitrate)(N--N)(.1-)		bis(oxidonitrate)(N--N)(.1-)	(NO)2(.-)	InChI=1S/HN2O2/c3-1-2-4/h(H,1,4)/p-1	N2O2	[O-][N]N=O	GFYHTGJRIKYNIP-UHFFFAOYSA-M	60.01228				formula	N2O2
chebi:128901				(6S,7R,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-[oxo(2-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		417.501	PXGCQOQEEDCUOW-AOHZBQACSA-N	InChI=1S/C25H27N3O3/c1-17(2)6-5-7-18-9-11-19(12-10-18)24-21-14-27(15-23(30)28(21)22(24)16-29)25(31)20-8-3-4-13-26-20/h3-4,8-13,17,21-22,24,29H,6,14-16H2,1-2H3/t21-,22+,24-/m1/s1	CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=CC=N4	C25H27N3O3				lincs	LSM-40453;	;formula	C25H27N3O3
chebi:30282				phosphonium		phosphonium	XYFCBTPGUUZFHI-UHFFFAOYSA-O	[H][P+]([H])([H])[H]	phosphanium	PH4(+)	H4P	InChI=1S/H3P/h1H3/p+1	tetrahydridophosphorus(1+)	[PH4](+)	35.00552				gmelin	292;	;formula	H4P
chebi:705				10-Hydroxyloganin		COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](CO)[C@@H](O)C[C@H]12	GTEDLLYKAJRTNK-UMHDANERSA-N	InChI=1S/C17H26O11/c1-25-15(24)8-5-26-16(11-6(8)2-9(20)7(11)3-18)28-17-14(23)13(22)12(21)10(4-19)27-17/h5-7,9-14,16-23H,2-4H2,1H3/t6-,7+,9+,10-,11+,12-,13+,14-,16+,17+/m1/s1	10-Hydroxyloganin	C17H26O11	406.382				kegg	C11659;	;formula	C17H26O11
chebi:37432				mannonolactone		mannonolactones		chebi:22302		formula	
chebi:77139				1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(3-)		1-stearoyl-2-oleoyl-phosphatidylinositol 4-phosphate(3-)	1-octadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate	InChI=1S/C45H86O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)44(41(49)43(45)51)60-62(52,53)54/h18,20,37,40-45,48-51H,3-17,19,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/p-3/b20-18-/t37-,40-,41+,42-,43-,44+,45+/m1/s1	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	C45H83O16P2	HGTWQOJDTOGJCZ-OWWMKGAESA-K	(2R)-3-(octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonatooxy)cyclohexyl phosphate	18:0/18:1(omega-9) PtdIns 4P (3-)	942.08010	1-octadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(3-)		chebi:58178		formula	C45H83O16P2
chebi:97164				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		IKYPBPDRSBKALY-FKCDAAJZSA-N	C29H30N2O7	C1C[C@H]([C@H](O[C@H]1CC(=O)NCC2=CC=C(C=C2)OC3=CC=CC=C3)CO)NC(=O)C4=CC5=C(C=C4)OCO5	518.559	InChI=1S/C29H30N2O7/c32-17-27-24(31-29(34)20-8-13-25-26(14-20)36-18-35-25)12-11-23(38-27)15-28(33)30-16-19-6-9-22(10-7-19)37-21-4-2-1-3-5-21/h1-10,13-14,23-24,27,32H,11-12,15-18H2,(H,30,33)(H,31,34)/t23-,24-,27-/m1/s1		chebi:35618		lincs	LSM-8543;	;formula	C29H30N2O7
chebi:117527				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide		C23H25F3N2O7S	InChI=1S/C23H25F3N2O7S/c1-33-14-3-2-4-16(8-14)36(31,32)28-13-5-6-19-17(7-13)18-9-15(34-20(11-29)22(18)35-19)10-21(30)27-12-23(24,25)26/h2-8,15,18,20,22,28-29H,9-12H2,1H3,(H,27,30)/t15-,18-,20-,22+/m1/s1	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC(F)(F)F	MZKZWNSKYYIKNG-HBPKQZLHSA-N	530.516		chebi:35358		lincs	LSM-28976;	;formula	C23H25F3N2O7S
chebi:119297				LSM-30746		519.608	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)F)[C@H](C)CO	HMFLWOKWXXLBBI-CJYOKPGZSA-N	C30H34FN3O4	InChI=1S/C30H34FN3O4/c1-20-16-34(21(2)18-35)29(36)27-14-7-6-13-26(27)25-12-5-4-9-22(25)19-38-28(20)17-33(3)30(37)32-24-11-8-10-23(31)15-24/h4-15,20-21,28,35H,16-19H2,1-3H3,(H,32,37)/t20-,21-,28+/m1/s1				lincs	LSM-30746;	;formula	C30H34FN3O4
chebi:82563				4-Hydroxy-1-(3-pyridinyl)-1-butanone		InChI=1S/C9H11NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,11H,2,4,6H2	C9H11NO2	165.18910	OCCCC(=O)c1cccnc1	KTXUGZHJVRHQGP-UHFFFAOYSA-N		chebi:76224		cas	59578-62-0;	;kegg	C19565;	;formula	C9H11NO2
chebi:131335				(5Z,8Z)-1,5,8-undecatriene-3,7-diol		182.260	C11H18O2	OC(C/C=C\\C(O)/C=C\\CC)C=C	(5Z,8Z)-undeca-1,5,8-triene-3,7-diol	FYXKYWVJJJIYHK-BSIYMUDXSA-N	InChI=1S/C11H18O2/c1-3-5-7-11(13)9-6-8-10(12)4-2/h4-7,9-13H,2-3,8H2,1H3/b7-5-,9-6-		chebi:35681		formula	C11H18O2
chebi:66660				6-[1'-oxo-3'(R)-hydroxy-butyl]-5,7-dimethoxy-2,2-dimethyl-2H-1-benzopyran		306.35360	VMUZHLRZTBFODD-SNVBAGLBSA-N	InChI=1S/C17H22O5/c1-10(18)8-12(19)15-14(20-4)9-13-11(16(15)21-5)6-7-17(2,3)22-13/h6-7,9-10,18H,8H2,1-5H3/t10-/m1/s1	C17H22O5	Mallotus benzopyran 1	COc1cc2OC(C)(C)C=Cc2c(OC)c1C(=O)C[C@@H](C)O	(3R)-1-(5,7-dimethoxy-2,2-dimethyl-2H-chromen-6-yl)-3-hydroxybutan-1-one		chebi:55380	chebi:35618	chebi:76224		pmid	16276967;	;formula	C17H22O5
chebi:63451				BGJ-398		CCN1CCN(CC1)c1ccc(Nc2cc(ncn2)N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)cc1	C26H31Cl2N7O3	InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)	QADPYRIHXKWUSV-UHFFFAOYSA-N	560.47500	BGJ398	3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea	NVP-BGJ398		chebi:23697		lincs	LSM-1184;	;pmid	21936542;	;formula	C26H31Cl2N7O3;	;reaxys	12512466
chebi:117257				3-[(2-methylphenyl)hydrazinylidene]-2-piperidinone		InChI=1S/C12H15N3O/c1-9-5-2-3-6-10(9)14-15-11-7-4-8-13-12(11)16/h2-3,5-6,14H,4,7-8H2,1H3,(H,13,16)	CC1=CC=CC=C1NN=C2CCCNC2=O	IDMYZZXLGGLCOS-UHFFFAOYSA-N	217.267	C12H15N3O				lincs	LSM-28706;	;formula	C12H15N3O
chebi:129098				N-[(3R,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl	RFHYGNYQOWNNBL-LFINAOHFSA-N	InChI=1S/C36H47Cl2N3O7S/c1-24-20-41(25(2)23-42)36(43)31-19-28(39-49(44,45)30-13-11-29(46-5)12-14-30)10-16-34(31)48-26(3)8-6-7-17-47-35(24)22-40(4)21-27-9-15-32(37)33(38)18-27/h9-16,18-19,24-26,35,39,42H,6-8,17,20-23H2,1-5H3/t24-,25+,26+,35+/m0/s1	C36H47Cl2N3O7S	736.748		chebi:24995		lincs	LSM-40649;	;formula	C36H47Cl2N3O7S
chebi:95293				1-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C30H33F3N4O6S/c1-19-16-37(20(2)18-38)28(39)25-15-23(35-29(40)34-22-11-9-21(10-12-22)30(31,32)33)13-14-26(25)43-27(19)17-36(3)44(41,42)24-7-5-4-6-8-24/h4-15,19-20,27,38H,16-18H2,1-3H3,(H2,34,35,40)/t19-,20-,27-/m0/s1	634.669	PEHWLDDZWQGNOT-OSOCVKALSA-N	C30H33F3N4O6S		chebi:35358		lincs	LSM-6635;	;formula	C30H33F3N4O6S
chebi:66124				jerantinine F		methyl (5alpha,6alpha,12beta,19alpha)-15-hydroxy-16-methoxy-2,3-didehydro-6,21-epoxyaspidospermidine-3-carboxylate	[H][C@]12CCN3CC[C@@]45C(Nc6cc(OC)c(O)cc46)=C(C[C@@]1(CCO2)[C@]35[H])C(=O)OC	398.45220	C22H26N2O5	LZVMXRSCSWSPDH-MVWVFHAYSA-N	InChI=1S/C22H26N2O5/c1-27-16-10-14-13(9-15(16)25)22-4-7-24-6-3-17-21(20(22)24,5-8-29-17)11-12(18(22)23-14)19(26)28-2/h9-10,17,20,23,25H,3-8,11H2,1-2H3/t17-,20-,21+,22-/m0/s1		chebi:35618	chebi:38481	chebi:25248		reaxys	19172525;	;formula	C22H26N2O5;	;pmid	18778099
chebi:126356				(6R,7R,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		431.528	InChI=1S/C26H29N3O3/c30-17-23-26(21-10-8-20(9-11-21)19-6-2-1-3-7-19)22-15-28(16-25(32)29(22)23)24(31)13-18-5-4-12-27-14-18/h4-6,8-12,14,22-23,26,30H,1-3,7,13,15-17H2/t22-,23-,26+/m0/s1	C26H29N3O3	C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5	YYSUXJFSBKSHET-JCYRPKCISA-N				lincs	LSM-37921;	;formula	C26H29N3O3
chebi:72677				dihydrosterigmatocystin		2',3'-dihydrosterigmatocystin	RHGQIWVTIHZRLI-DCXZOGHSSA-N	C18H14O6	(3aR,12cS)-8-hydroxy-6-methoxy-1,2,3a,12c-tetrahydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one	[H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(O)c1c2=O	InChI=1S/C18H14O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-4,7-8,18-19H,5-6H2,1H3/t8-,18+/m0/s1	326.30020	8-Hydroxy-6-methoxy-1,2,3aR,12cS-tetrahydro-7H-furo(3',2':4,5)furo(2,3-c)xanthen-7-one	dihydrosterigmatocystin				cas	6795-16-0;	;hmdb	HMDB30590;	;formula	C18H14O6;	;metacyc	CPD-4587;	;reaxys	1269106;	;pmid	3081801	8999832	9835571
chebi:45892		chebi:27111		trifluoroacetic acid		DTQVDTLACAAQTR-UHFFFAOYSA-N	acide trifluoroacetique	114.02335	OC(=O)C(F)(F)F	trifluoroacetic acid	perfluoroacetic acid	CF3COOH	C2HF3O2	InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)	Trifluoressigsaeure		chebi:25384		wikipedia	Trifluoroacetic_acid;	;cas	76-05-1;	;hmdb	HMDB14118;	;gmelin	2729;	;formula	C2HF3O2	114.02335;	;beilstein	742035;	;reaxys	742035;	;pmid	11498800	7696372
chebi:125127				N,N-dimethyl-3-[4-[(1S,5R)-3-[2-(4-morpholinyl)-1-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzamide		C26H32N4O3	448.558	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)CN5CCOCC5	YMUGLUKGBHIOOW-HCGNOCCLSA-N	InChI=1S/C26H32N4O3/c1-28(2)26(32)21-5-3-4-20(14-21)18-6-8-19(9-7-18)25-22-15-30(16-23(25)27-22)24(31)17-29-10-12-33-13-11-29/h3-9,14,22-23,25,27H,10-13,15-17H2,1-2H3/t22-,23+,25?				lincs	LSM-36589;	;formula	C26H32N4O3
chebi:36151				heptenoic acid		heptenoic acids	heptenoic acid	C7H12O2		chebi:25413	chebi:59554		cas	25377-46-2;	;formula	C7H12O2
chebi:3070				Bestatin		C16H24N2O4	InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13-,14+/m1/s1	Ubenimex	VGGGPCQERPFHOB-MCIONIFRSA-N	308.373	CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O		chebi:16670		cas	58970-76-6;	;kegg	C00732	D00087;	;knapsack	C00018078;	;formula	C16H24N2O4
chebi:32361				nonanoate		nonanoate	FBUKVWPVBMHYJY-UHFFFAOYSA-M	pelargonate	1-nonanoate	1-octanecarboxylate	n-nonanoate	CCCCCCCCC([O-])=O	pergonate	CH3-[CH2]7-COO(-)	C9H17O2	pelargate	nonylate	157.23060	InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)/p-1	nonoate		chebi:59558	chebi:58954		beilstein	3904165;	;gmelin	329987;	;formula	C9H17O2
chebi:39209				macrolide insecticide		macrolide insecticides		chebi:39221		formula	
chebi:24353				glycerol ether				chebi:25698		
chebi:16137		chebi:3673	chebi:13992	chebi:13989	chebi:23221		chondroitin D-glucuronate		Chondroitin	Chondroitin-D-glucuronate	0.0	chondroitin D-glucuronic acid	(C14H21NO11)nH2O				kegg	C00401	G11334;	;formula	(C14H21NO11)nH2O
chebi:35030				trimipramine maleate		10,11-dihydro-N,N,beta-trimethyl-5H-dibenz(b,f)azepine-5-propanamine (Z)-2-butenedioate (1:1)	C20H26N2.C4H4O4	5-(3-(dimethylamino)-2-methylpropyl)-10,11-dihydro-5H-dibenz(b,f)azepine maleate (1:1)	YDGHCKHAXOUQOS-BTJKTKAUSA-N	[O-]C(=O)\\C=C/C([O-])=O.[H][N+](C)(C)CC(C)C[N+]1([H])c2ccccc2CCc2ccccc12	Trimipramine maleate	InChI=1S/C20H26N2.C4H4O4/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22;5-3(6)1-2-4(7)8/h4-11,16H,12-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-	410.50608	C24H30N2O4	5-[3-(dimethylammonio)-2-methylpropyl]-10,11-dihydro-5H-dibenzo[b,f]azepinium (2Z)-but-2-enedioate				beilstein	6038607;	;cas	521-78-8;	;kegg	C14029	D02408;	;formula	C20H26N2.C4H4O4	C24H30N2O4
chebi:70395				Aspidinol D		C13H18O4	InChI=1S/C13H18O4/c1-5-7(2)12(15)11-9(14)6-10(17-4)8(3)13(11)16/h6-7,14,16H,5H2,1-4H3	CCC(C)C(=O)c1c(O)cc(OC)c(C)c1O	1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)-2-methylbutan-1-one	238.27960	HDRPUFIQLCTRLW-UHFFFAOYSA-N		chebi:33308		pmid	21043475;	;formula	C13H18O4
chebi:52397				beta-oxyketone		beta-oxyketones		chebi:52395		
chebi:130771				(6S,7R,8S)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C26H25N3O3	LURUAEVVSCDZBN-VDKIKQQVSA-N	427.496	CC1=CC=CC=C1C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=NC=C5	InChI=1S/C26H25N3O3/c1-17-4-2-3-5-21(17)18-6-8-19(9-7-18)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)20-10-12-27-13-11-20/h2-13,22-23,25,30H,14-16H2,1H3/t22-,23-,25-/m1/s1				lincs	LSM-42320;	;formula	C26H25N3O3
chebi:122921				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		HHORGFBYQNPTJA-GJPOJPNFSA-N	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCCC5=CC=CC=C5	569.573	C30H30F3N3O5	InChI=1S/C30H30F3N3O5/c31-30(32,33)19-6-8-20(9-7-19)35-29(39)36-21-10-11-25-23(14-21)24-15-22(40-26(17-37)28(24)41-25)16-27(38)34-13-12-18-4-2-1-3-5-18/h1-11,14,22,24,26,28,37H,12-13,15-17H2,(H,34,38)(H2,35,36,39)/t22-,24-,26+,28+/m1/s1				lincs	LSM-34364;	;formula	C30H30F3N3O5
chebi:21949				O-butanoyl-L-carnitine		(3R)-3-(butyryloxy)-4-(trimethylammonio)butanoate	231.28870	(3R)-3-(butyryloxy)-4-(trimethylazaniumyl)butanoate	Butyrylcarnitine	CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	QWYFHHGCZUCMBN-SECBINFHSA-N	InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m1/s1	L-Carnitine butyryl ester	O-butanoyl-(R)-carnitine	C11H21NO4	Butyryl-L-carnitine	n-Butyryl-L-(-)-carnitin		chebi:133445	chebi:7676		cas	25576-40-3;	;hmdb	HMDB02013;	;reaxys	4138519;	;formula	C11H21NO4;	;lipid_maps_instance	LMFA07070003
chebi:28585		chebi:20326	chebi:1796		4-carboxy-4'-sulfoazobenzene		306.29400	InChI=1S/C13H10N2O5S/c16-13(17)9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)21(18,19)20/h1-8H,(H,16,17)(H,18,19,20)/b15-14+	4-[(E)-(4-sulfophenyl)diazenyl]benzoic acid	IDPOSZGKQSRDFE-CCEZHUSRSA-N	4-(4-sulfophenylazo)benzoic acid	C13H10N2O5S	OC(=O)c1ccc(cc1)\\N=N\\c1ccc(cc1)S(O)(=O)=O		chebi:25384	chebi:26825		kegg	C06673;	;reaxys	3411412;	;formula	C13H10N2O5S
chebi:80963				3-(2'-Methylthio)ethylmalic acid		3-(2'-Methylthio)ethylmalate	C7H12O5S	InChI=1S/C7H12O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)	CSCCC(C(O)C(O)=O)C(O)=O	208.23200	UZRMQJKPFRLIDG-UHFFFAOYSA-N		chebi:35692		kegg	C17212;	;formula	C7H12O5S
chebi:48016				(R)-glycol nucleic acid		(R)-glycerol nucleic acids	(R)-glycol nucleic acids	(R)-glycol nucleic acid	(R)-GNA		chebi:48015		
chebi:93433				6-(1,3-benzodioxol-5-yl)-N-(3-pyridinylmethyl)-4-quinazolinamine		OHKRWWVFAFGXJS-UHFFFAOYSA-N	C21H16N4O2	C1OC2=C(O1)C=C(C=C2)C3=CC4=C(C=C3)N=CN=C4NCC5=CN=CC=C5	356.378	InChI=1S/C21H16N4O2/c1-2-14(10-22-7-1)11-23-21-17-8-15(3-5-18(17)24-12-25-21)16-4-6-19-20(9-16)27-13-26-19/h1-10,12H,11,13H2,(H,23,24,25)				lincs	LSM-3834;	;formula	C21H16N4O2
chebi:119274				LSM-30723		C32H39N3O6	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=C(C=C(C=C4)OC)OC)[C@H](C)CO	XPWZMLBKMSEGRL-IABYTQIASA-N	561.670	InChI=1S/C32H39N3O6/c1-21-17-35(22(2)19-36)31(37)27-13-9-8-12-26(27)25-11-7-6-10-23(25)20-41-30(21)18-34(3)32(38)33-28-15-14-24(39-4)16-29(28)40-5/h6-16,21-22,30,36H,17-20H2,1-5H3,(H,33,38)/t21-,22+,30+/m0/s1				lincs	LSM-30723;	;formula	C32H39N3O6
chebi:82564				4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone		UIPLZNGNFRQXQE-UHFFFAOYSA-N	InChI=1S/C10H13N3O3/c1-13(12-16)10(15)5-4-9(14)8-3-2-6-11-7-8/h2-3,6-7,10,15H,4-5H2,1H3	223.22850	C10H13N3O3	CN(N=O)C(O)CCC(=O)c1cccnc1		chebi:76224		kegg	C19566;	;formula	C10H13N3O3
chebi:86519				ceramide phosphoethanolamine (35:1)		674.5363	PE-Cer(35:1)	NCCOP(O)(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	C37H75N2O6P		chebi:73204		pmid	25502724;	;formula	C37H75N2O6P
chebi:101580				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		IERCBNABLGDWRK-GLDPYIMESA-N	InChI=1S/C27H36N4O5/c1-6-8-25(32)29-21-10-11-22-23(13-21)36-17-19(3)31(26(33)20-9-7-12-28-14-20)15-18(2)24(35-5)16-30(4)27(22)34/h7,9-14,18-19,24H,6,8,15-17H2,1-5H3,(H,29,32)/t18-,19+,24-/m0/s1	496.600	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CN=CC=C3)C)OC)C	C27H36N4O5		chebi:24995		lincs	LSM-12943;	;formula	C27H36N4O5
chebi:82374				4,4'-Thiodianiline		Nc1ccc(Sc2ccc(N)cc2)cc1	216.30200	ICNFHJVPAJKPHW-UHFFFAOYSA-N	4,4'-Thiobisbenzenamine	InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2	C12H12N2S				cas	139-65-1;	;kegg	C19303;	;formula	C12H12N2S
chebi:103296				LSM-14640		413.435	InChI=1S/C20H26F3N3O3/c1-4-5-12-6-7-15-16-13(10-26(15)18(12)28)14(11-27)17(19(29)24(2)3)25(16)9-8-20(21,22)23/h4-7,13-14,16-17,27H,8-11H2,1-3H3/t13-,14-,16+,17-/m1/s1	CC=CC1=CC=C2[C@@H]3[C@H](CN2C1=O)[C@H]([C@@H](N3CCC(F)(F)F)C(=O)N(C)C)CO	VAVDPECDKRRSEN-TXCZRRACSA-N	C20H26F3N3O3		chebi:22475		lincs	LSM-14640;	;formula	C20H26F3N3O3
chebi:95769				N-[[(2S,3R)-8-(3-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		506.594	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	C28H34N4O5	JPQXACXLPZYWDI-MPCDZSKCSA-N	InChI=1S/C28H34N4O5/c1-18-15-32(19(2)17-33)28(35)24-12-23(22-6-4-5-20(11-22)13-29)14-30-26(24)37-25(18)16-31(3)27(34)21-7-9-36-10-8-21/h4-6,11-12,14,18-19,21,25,33H,7-10,15-17H2,1-3H3/t18-,19-,25-/m1/s1				lincs	LSM-7148;	;formula	C28H34N4O5
chebi:60152				beta-D-galactopyranosyl-(1->4)-N-acetyl-D-glucosamine		KFEUJDWYNGMDBV-RPHKZZMBSA-N	C14H25NO11	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	beta-D-Galp-(1->4)-D-GlcpNAc	2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-D-glucopyranose	LacNAc	beta-Gal1,4-GlcNAc	beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine	InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1	Gal-beta1,4-GlcNAc	383.34840	beta-D-Gal-(1->4)-D-GlcNAc	beta-Gal-(1->4)-GlcNAc	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose				beilstein	1299159;	;pmid	19913595	6194884	4112563	17991151	2458640	6083447;	;formula	C14H25NO11;	;reaxys	1299159
chebi:108725				1-[[(2R,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@@H](C)CO	C25H37N5O5	GPPKFMUWSJEKJP-WCJKSRRJSA-N	InChI=1S/C25H37N5O5/c1-15-12-30(16(2)14-31)23(32)11-19-10-20(28(5)6)8-9-21(19)34-22(15)13-29(7)25(33)26-24-17(3)27-35-18(24)4/h8-10,15-16,22,31H,11-14H2,1-7H3,(H,26,33)/t15-,16-,22-/m0/s1	487.593		chebi:23665		lincs	LSM-20124;	;formula	C25H37N5O5
chebi:106228				1-[[(2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		InChI=1S/C26H38N4O5/c1-5-12-27-25(33)29(4)16-22-18(2)15-30(19(3)17-31)24(32)21-13-20(14-28-23(21)35-22)8-11-26(34)9-6-7-10-26/h13-14,18-19,22,31,34H,5-7,9-10,12,15-17H2,1-4H3,(H,27,33)/t18-,19-,22+/m1/s1	C26H38N4O5	CCCNC(=O)N(C)C[C@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CC3(CCCC3)O)[C@H](C)CO)C	486.605	LOALBDSDXWHRAT-KNKQGSTJSA-N		chebi:35618		lincs	LSM-17589;	;formula	C26H38N4O5
chebi:63094				N(2)-\{[2-(2-\{[4-(indol-3-yl)butanoyl]amino\}ethoxy)ethoxy]acetyl\}arginyl-N(1)-\{2-[(5-sulfo-1-naphthyl)amino]ethyl\}aspartamide		InChI=1S/C40H54N10O10S/c41-35(51)23-33(38(54)46-18-17-44-31-12-4-10-29-28(31)9-5-14-34(29)61(56,57)58)50-39(55)32(13-6-16-47-40(42)43)49-37(53)25-60-22-21-59-20-19-45-36(52)15-3-7-26-24-48-30-11-2-1-8-27(26)30/h1-2,4-5,8-12,14,24,32-33,44,48H,3,6-7,13,15-23,25H2,(H2,41,51)(H,45,52)(H,46,54)(H,49,53)(H,50,55)(H4,42,43,47)(H,56,57,58)	NC(=N)NCCCC(NC(=O)COCCOCCNC(=O)CCCc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NCCNc1cccc2c(cccc12)S(O)(=O)=O	C40H54N10O10S	866.98300	N(2)-{[2-(2-{[4-(1H-indol-3-yl)butanoyl]amino}ethoxy)ethoxy]acetyl}arginyl-N(1)-{2-[(5-sulfo-1-naphthyl)amino]ethyl}aspartamide	LOOWSPMORHQPBP-UHFFFAOYSA-N		chebi:46761	chebi:33555		pmid	21944756;	;formula	C40H54N10O10S
chebi:17379		chebi:24931	chebi:14483	chebi:6071		isovitexin 2''-O-beta-D-glucoside		Meloside A	594.51810	RQTTXGQDIROLTQ-FLJXCGGLSA-N	InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27?/m1/s1	C27H30O15	(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-2-O-beta-D-glucopyranosyl-D-glucitol	Isovitexin 2''-O-beta-D-glucoside	OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O				kegg	C04199;	;hmdb	HMDB29484;	;formula	C27H30O15;	;lipid_maps_instance	LMPK12110217;	;cas	60767-80-8;	;reaxys	1417079;	;pmid	23123264;	;metacyc	ISOVITEXIN-2-O-B-D-GLUCOSIDE
chebi:79172				2-hydroxy-6-(2-oxidophenyl)-6-oxo-cis,cis-hexa-2,4-dienoate(2-)		MWGXDZHCLRMDFE-TZFLZTJBSA-L	232.19000	InChI=1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/p-2/b6-3-,11-7+	C12H8O5	O\\C(=C\\C=C/C(=O)c1ccccc1[O-])C([O-])=O	2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate	(2E,4Z)-2-hydroxy-6-(2-oxidophenyl)-6-oxohexa-2,4-dienoate		chebi:36059		formula	C12H8O5
chebi:61763				alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap		C18H32O13	alpha-L-Rha-(1->2)-alpha-L-Rha-(1->2)-alpha-L-Rha	InChI=1S/C18H32O13/c1-4-8(20)11(23)14(16(26)27-4)30-18-15(12(24)9(21)6(3)29-18)31-17-13(25)10(22)7(19)5(2)28-17/h4-26H,1-3H3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m0/s1	CIMGRECQNMYJCY-AXAHEAMVSA-N	456.43890	alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranose	6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose	alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnose	C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O	(LRha)3				kegg	G00768;	;reaxys	10219949;	;formula	C18H32O13;	;pmid	1708356
chebi:84962				13-hydroxy-alpha-tocopherol		446.70550	C29H50O3	2-(13-Hydroxy-4,8,12-trimethyltridecyl)-6-hydroxy-2,5,7,8-tetramethylchroman	13-hydroxy-alpha-tocopherol	URYLCCKXLNXSRS-XIRVVSDESA-N	13'-Hydroxy-alpha-tocopherol	InChI=1S/C29H50O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h20-22,30-31H,8-19H2,1-7H3/t20-,21+,22?,29+/m0/s1	CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1	(2R)-2-[(4R,8S)-13-hydroxy-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-ol	13-OH-alpha-tocopherol		chebi:15734		hmdb	HMDB12559;	;metacyc	CPD-11960;	;formula	C29H50O3;	;pmid	19819327
chebi:46019				1,1'-[1,9-bis(dimethylammonio)nonane-1,9-diyl]bis\{4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium\}		BBMPQRDQYVWQRH-UHFFFAOYSA-P	1,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium}	C49H58N6S2	CN1\\C(Sc2ccccc12)=C\\c1cc[n+](C(CCCCCCCC([NH+](C)C)[n+]2ccc(\\C=C3/Sc4ccccc4N3C)c3ccccc23)[NH+](C)C)c2ccccc12	795.15300	1,1'-[1,9-bis(dimethylammonio)nonane-1,9-diyl]bis{4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium}	InChI=1S/C49H56N6S2/c1-50(2)46(54-32-30-36(38-20-12-14-22-40(38)54)34-48-52(5)42-24-16-18-26-44(42)56-48)28-10-8-7-9-11-29-47(51(3)4)55-33-31-37(39-21-13-15-23-41(39)55)35-49-53(6)43-25-17-19-27-45(43)57-49/h12-27,30-35,46-47H,7-11,28-29H2,1-6H3/q+2/p+2				pdbechem	TOT;	;formula	C49H58N6S2
chebi:76316				decanedioyl-CoA(5-)		decanedioyl-coenzyme A(5-)	JZXNELIZHJCEFA-PVMJKYSESA-I	Decanedioyl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxylatononanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC([O-])=O	C31H47N7O19P3S	InChI=1S/C31H52N7O19P3S/c1-31(2,26(44)29(45)34-12-11-20(39)33-13-14-61-22(42)10-8-6-4-3-5-7-9-21(40)41)16-54-60(51,52)57-59(49,50)53-15-19-25(56-58(46,47)48)24(43)30(55-19)38-18-37-23-27(32)35-17-36-28(23)38/h17-19,24-26,30,43-44H,3-16H2,1-2H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/t19-,24-,25-,26+,30-/m1/s1	946.72700				formula	C31H47N7O19P3S
chebi:39475				pentamethyldiethylenetriamine		N-(2-(dimethylamino)ethyl)-N,N',N'-trimethyl-1,2-ethanediamine	pmdien	N,N',N''-pentamethyldiethylenetriamine	UKODFQOELJFMII-UHFFFAOYSA-N	N,N,N',N'',N''-pentamethyldiethylenetriamine	1,1,4,7,7-pentamethyldiethylenetriamine	N,N,N',N',N''-pentamethyldiethylenetriamine	C9H23N3	pentamethyldiethylenetriamine	N-[2-(dimethylamino)ethyl]-N,N',N'-trimethylethane-1,2-diamine	bis(2-dimethylaminoethyl)(methyl)amine	InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3	2,5,8-trimethyl-2,5,8-triazanonane	PMDT	173.29914	CN(C)CCN(C)CCN(C)C	2,2'-(methylazanediyl)bis(N,N-dimethylethanamine)				cas	3030-47-5;	;beilstein	1741396;	;gmelin	27747;	;formula	C9H23N3
chebi:88122				(2R)-2-[(1R)-1-hydroxy-16-\{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl\}hexadecyl]hexacosanoic acid		InChI=1S/C76H148O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-32-36-40-48-54-60-66-74(76(78)79)75(77)67-61-55-49-41-37-33-29-31-35-39-45-51-57-63-71-69-73(71)65-59-53-47-43-42-46-52-58-64-72-68-70(72)62-56-50-44-38-34-30-27-20-18-16-14-12-10-8-6-4-2/h70-75,77H,3-69H2,1-2H3,(H,78,79)/t70?,71?,72?,73?,74-,75-/m1/s1	C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC	C76 alpha-mycolic acid (C50/C26)	1109.989	C76H148O3	BCYWCCTUDCPBSD-IEAGMYRTSA-N	(2R)-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoic acid		chebi:24654	chebi:25438		formula	C76H148O3
chebi:6845				Methscopolamine bromide		Pamine (TN)	Methscopolamine bromide	C18H24NO4.Br				cas	155-41-9;	;kegg	D00715;	;formula	C18H24NO4.Br
chebi:62853				[3)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->]n		[3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->]n	292.28240	[3)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->]n	[3)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->]n	C12H20O8				pmid	16177309;	;formula	C12H20O8
chebi:79603				2,3-Diphenyl-3-(2-pyridinyl)acrylonitrile		C20H14N2	InChI=1S/C20H14N2/c21-15-18(16-9-3-1-4-10-16)20(17-11-5-2-6-12-17)19-13-7-8-14-22-19/h1-14H/b20-18-	BPTNSIACWODWNA-ZZEZOPTASA-N	282.33860	N#C\\C(c1ccccc1)=C(/c1ccccc1)c1ccccn1				cas	39077-64-0;	;kegg	C15084;	;formula	C20H14N2
chebi:81364				Dioxation		InChI=1S/C12H26O6P2S4/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-12H,5-10H2,1-4H3	VBKKVDGJXVOLNE-UHFFFAOYSA-N	C12H26O6P2S4	CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC	456.53900				cas	78-34-2;	;kegg	C17877;	;formula	C12H26O6P2S4
chebi:111946				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=NC=C3)C	PWNDPCFAFIGLCA-IMWIBFENSA-N	496.600	InChI=1S/C27H36N4O5/c1-6-7-25(32)29-21-8-9-23-22(14-21)27(34)30(4)16-24(35-5)18(2)15-31(19(3)17-36-23)26(33)20-10-12-28-13-11-20/h8-14,18-19,24H,6-7,15-17H2,1-5H3,(H,29,32)/t18-,19+,24+/m1/s1	C27H36N4O5		chebi:24995		lincs	LSM-23359;	;formula	C27H36N4O5
chebi:130755				1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(2-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone		InChI=1S/C29H28N2O3/c1-34-27-10-6-5-9-22(27)13-11-21-12-14-25-24(17-21)29-23(26(19-32)30-25)15-16-31(29)28(33)18-20-7-3-2-4-8-20/h2-10,12,14,17,23,26,29-30,32H,15-16,18-19H2,1H3/t23-,26+,29-/m0/s1	C29H28N2O3	COC1=CC=CC=C1C#CC2=CC3=C(C=C2)N[C@@H]([C@H]4[C@@H]3N(CC4)C(=O)CC5=CC=CC=C5)CO	452.545	ADRXWOYBHVFFAG-LBGGBARHSA-N				lincs	LSM-42304;	;formula	C29H28N2O3
chebi:123884				1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C32H44N4O6	580.716	InChI=1S/C32H44N4O6/c1-21-16-36(22(2)19-37)31(38)14-24-13-25(33-32(39)34-26-10-12-28-29(15-26)41-20-40-28)9-11-27(24)42-30(21)18-35(3)17-23-7-5-4-6-8-23/h9-13,15,21-23,30,37H,4-8,14,16-20H2,1-3H3,(H2,33,34,39)/t21-,22-,30+/m1/s1	RFZFPTSDEPYSRK-WOGZVKCMSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CN(C)CC5CCCCC5)[C@H](C)CO				lincs	LSM-35326;	;formula	C32H44N4O6
chebi:77430				alpha-L-Rhap-(1->3)-beta-D-Glcp-(1->4)-alpha-D-Glcp		alpha-L-Rha-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc	C18H32O15	AUNPEJDACLEKSC-SVIWIZGASA-N	InChI=1S/C18H32O15/c1-4-7(21)9(23)12(26)17(29-4)33-15-8(22)5(2-19)31-18(13(15)27)32-14-6(3-20)30-16(28)11(25)10(14)24/h4-28H,2-3H2,1H3/t4-,5+,6+,7-,8+,9+,10+,11+,12+,13+,14+,15-,16-,17-,18-/m0/s1	488.43770	6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose	alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl-(1->4)-beta-D-glucose	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O				pmid	27091615	23795894;	;formula	C18H32O15
chebi:63684				(+)-(11R,2'S)-erythro-mefloquine		InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m0/s1	378.31220	(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl][(2S)-piperidin-2-yl]methanol	[(11R,2'S)-2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol	C17H16F6N2O	O[C@@H]([C@@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F	(+)-mefloquine	XEEQGYMUWCZPDN-SWLSCSKDSA-N		chebi:63681		cas	51688-68-7;	;reaxys	766169;	;formula	C17H16F6N2O
chebi:109848				1-piperidinyl-(5-thiophen-2-yl-3-isoxazolyl)methanone		C13H14N2O2S	InChI=1S/C13H14N2O2S/c16-13(15-6-2-1-3-7-15)10-9-11(17-14-10)12-5-4-8-18-12/h4-5,8-9H,1-3,6-7H2	LCIGQGPHUWDYGN-UHFFFAOYSA-N	262.329	C1CCN(CC1)C(=O)C2=NOC(=C2)C3=CC=CS3				lincs	LSM-21276;	;formula	C13H14N2O2S
chebi:129016				LSM-40568		BOAKHLQELDSFEV-IRFCIJBXSA-N	InChI=1S/C22H23N3O3/c1-2-3-15-4-6-16(7-5-15)21-18-12-24(13-20(27)25(18)19(21)14-26)22(28)17-8-10-23-11-9-17/h2-11,18-19,21,26H,12-14H2,1H3/t18-,19-,21+/m0/s1	377.437	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4	C22H23N3O3				lincs	LSM-40568;	;formula	C22H23N3O3
chebi:50315				chloronium		InChI=1S/ClH2/h1H2/q+1	[H][Cl+][H]	37.46858	chloranium	[ClH2](+)	chloronium	H2Cl(+)	IGJWHVUMEJASKV-UHFFFAOYSA-N	ClH2				gmelin	331;	;formula	ClH2
chebi:114388				[1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol		InChI=1S/C24H29ClN2O2/c1-18-20-8-5-9-21(25)23(20)26-22(18)16-27-13-10-24(17-28,11-14-27)12-15-29-19-6-3-2-4-7-19/h2-9,26,28H,10-17H2,1H3	BOBHPMQFFUSAAV-UHFFFAOYSA-N	CC1=C(NC2=C1C=CC=C2Cl)CN3CCC(CC3)(CCOC4=CC=CC=C4)CO	C24H29ClN2O2	412.953				lincs	LSM-25848;	;formula	C24H29ClN2O2
chebi:82137				Leptophos		InChI=1S/C13H10BrCl2O3PS/c1-17-20(21,18-9-5-3-2-4-6-9)19-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3	C13H10BrCl2O3PS	RKAPJVXLWIATOU-UHFFFAOYSA-N	COP(=S)(Oc1ccccc1)Oc1cc(Cl)c(Br)cc1Cl	428.06500				cas	21609-90-5;	;kegg	C19003;	;formula	C13H10BrCl2O3PS
chebi:113834				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		462.583	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CNC)[C@H](C)CO	QKNVOCCOOAXREN-NJNPRVFISA-N	InChI=1S/C24H38N4O5/c1-17-15-28(18(2)16-29)24(31)13-19-12-20(4-5-21(19)33-22(17)14-25-3)26-23(30)6-7-27-8-10-32-11-9-27/h4-5,12,17-18,22,25,29H,6-11,13-16H2,1-3H3,(H,26,30)/t17-,18+,22+/m0/s1	C24H38N4O5				lincs	LSM-25266;	;formula	C24H38N4O5
chebi:70666				(-)-(7'S,8'S)-threo-carolignan X		C39H40O12	700.72770	(-)-[(2S,3S)-3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl]-2-methoxyphenoxy]propyl](E)-3-(4-hydroxyphenyl)prop-2-enoate	ZLYDRQZJTMLSQL-GUOZKVRWSA-N	InChI=1S/C39H40O12/c1-46-33-21-27(8-15-30(33)41)11-19-37(43)49-20-4-5-26-9-17-32(35(22-26)48-3)51-36(39(45)28-12-16-31(42)34(23-28)47-2)24-50-38(44)18-10-25-6-13-29(40)14-7-25/h6-19,21-23,36,39-42,45H,4-5,20,24H2,1-3H3/b18-10+,19-11+/t36-,39-/m0/s1	COc1cc(\\C=C\\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\\C=C\\c3ccc(O)cc3)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O				formula	C39H40O12
chebi:85836				triacylglycerol 53:7		TG(53:7)	[*]C(=O)OCC(COC([*])=O)OC([*])=O	C56H94O6	863.344	TAG(53:7)		chebi:17855		formula	C56H94O6
chebi:89428				PC(18:4(6Z,9Z,12Z,15Z)/P-16:0)		Phosphatidylcholine(18:4/16:0)	Phosphatidylcholine(18:4n3/16:0)	PC(34:4)	PC(18:4/16:0)	PC aa C34:4	PC(18:4w3/16:0)	CLSCXJAQDUXCBA-DWIAYCKOSA-N	1-Stearidonoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine	[2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	Phosphatidylcholine(34:4)	Lecithin	PC(18:4n3/16:0)	C(C(COC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)O/C=C\\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	GPCho(18:4n3/16:0)	C42H76NO7P	Phosphatidylcholine(18:4w3/16:0)	738.031	GPCho(18:4/16:0)	InChI=1S/C42H76NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)48-39-41(40-50-51(45,46)49-38-36-43(3,4)5)47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,34,37,41H,6-7,9,11-13,15,17-19,21,23-24,26,28-33,35-36,38-40H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,37-34-	GPCho(18:4w3/16:0)	GPCho(34:4)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08258;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H76NO7P;	;pmid	24023812
chebi:111088				4,4,4-trifluoro-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C29H46F3N3O5/c1-6-14-34(5)18-26-20(2)17-35(21(3)19-36)28(38)24-16-23(33-27(37)12-13-29(30,31)32)10-11-25(24)40-22(4)9-7-8-15-39-26/h10-11,16,20-22,26,36H,6-9,12-15,17-19H2,1-5H3,(H,33,37)/t20-,21+,22+,26+/m0/s1	573.689	C29H46F3N3O5	ZWQRBFIYGZIGKO-AVJFOWIRSA-N	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H](CCCCO1)C)[C@H](C)CO)C		chebi:24995		lincs	LSM-22531;	;formula	C29H46F3N3O5
chebi:121651				2-[(3-fluorophenyl)methylthio]-1-(4-phenyl-1-piperazinyl)ethanone		C1CN(CCN1C2=CC=CC=C2)C(=O)CSCC3=CC(=CC=C3)F	IFGGFZJNRYBPEH-UHFFFAOYSA-N	344.448	InChI=1S/C19H21FN2OS/c20-17-6-4-5-16(13-17)14-24-15-19(23)22-11-9-21(10-12-22)18-7-2-1-3-8-18/h1-8,13H,9-12,14-15H2	C19H21FN2OS				lincs	LSM-33094;	;formula	C19H21FN2OS
chebi:16741		chebi:20294	chebi:1776		4-(beta-D-glucosyloxy)benzoic acid		C13H16O8	4-Hydroxybenzoate-O-glucoside	p-hydroxybenzoic acid 4-O-beta-D-glucopyranoside	4-O-beta-D-glucopyranosyl-p-hydroxybenzoic acid	4-hydroxybenzoic acid 4-O-beta-D-glucopyranoside	XSSDYIMYZONMBL-BZNQNGANSA-N	OC[C@H]1O[C@@H](Oc2ccc(cc2)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	p-hydroxybenzoic acid beta-D-glucopyranoside	4-(beta-D-glucopyranosyloxy)benzoic acid	InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1	300.26134		chebi:22798	chebi:22723		kegg	C03993;	;pmid	15675800	17827684	18348529;	;formula	C13H16O8;	;reaxys	33159
chebi:97283				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		530.570	PKVMSJKEIKOOIO-PEPHUQDDSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	C30H30N2O7	InChI=1S/C30H30N2O7/c1-17(18-5-3-2-4-6-18)31-28(34)14-21-13-23-22-12-20(8-10-24(22)39-29(23)27(15-33)38-21)32-30(35)19-7-9-25-26(11-19)37-16-36-25/h2-12,17,21,23,27,29,33H,13-16H2,1H3,(H,31,34)(H,32,35)/t17-,21-,23-,27-,29+/m1/s1				lincs	LSM-8662;	;formula	C30H30N2O7
chebi:73156				trans-cyclooctene		110.19680	URYYVOIYTNXXBN-OWOJBTEDSA-N	(E)-cyclooctene	C1CCC\\C=C\\CC1	(1E)-cyclooctene	TCO	InChI=1S/C8H14/c1-2-4-6-8-7-5-3-1/h1-2H,3-8H2/b2-1+	C8H14				cas	931-89-5;	;wikipedia	Cyclooctene;	;reaxys	1901031;	;formula	C8H14
chebi:53551				poly(methylene)		polymethylene	PM	(CH2)n				beilstein	8539470;	;cas	25038-57-7;	;formula	(CH2)n
chebi:103300				LSM-14644		InChI=1S/C27H33N3O4/c1-3-6-18-11-12-21-25-24(26(32)28-13-17-9-10-17)20(16-31)22(15-30(21)27(18)33)29(25)14-19-7-4-5-8-23(19)34-2/h3-8,11-12,17,20,22,24-25,31H,9-10,13-16H2,1-2H3,(H,28,32)/t20-,22-,24+,25+/m0/s1	463.570	CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3CC4=CC=CC=C4OC)CN2C1=O)CO)C(=O)NCC5CC5	C27H33N3O4	HTMWEZISYHEYGX-MMTHZHQFSA-N		chebi:46770		lincs	LSM-14644;	;formula	C27H33N3O4
chebi:31537				Enocitabine		C31H55N3O6	Enocitabine				cas	55726-47-1;	;kegg	D01633;	;formula	C31H55N3O6
chebi:109926				N-[[(2R,3S)-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		InChI=1S/C24H30FN3O5/c1-15-11-28(16(2)13-29)24(31)19-9-17(18-7-5-6-8-20(18)25)10-26-23(19)33-21(15)12-27(3)22(30)14-32-4/h5-10,15-16,21,29H,11-14H2,1-4H3/t15-,16+,21-/m0/s1	PQYRKZJHUJLFNK-MRUHUIDDSA-N	C24H30FN3O5	459.511	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO				lincs	LSM-21353;	;formula	C24H30FN3O5
chebi:132572				(S)-nicotine 1-N-oxide		3-[(2S)-1-methylpyrrolidin-2-yl]-1-oxo-1lambda(5)-pyridine	Nicotine 1-N-oxide	(S)-3-(1-Methyl-2-pyrrolidinyl)pyridine 1-oxide	C10H14N2O	YHXKVHQFWVYXIC-JTQLQIEISA-N	nicotine N-oxide	C=1C=C([C@]2(N(CCC2)C)[H])C=[N+](C1)[O-]	Nicotine, 1-oxide	178.231	InChI=1S/C10H14N2O/c1-11-6-3-5-10(11)9-4-2-7-12(13)8-9/h2,4,7-8,10H,3,5-6H2,1H3/t10-/m0/s1	(S)-nicotine N-oxide				cas	2820-55-5;	;beilstein	4673416;	;reaxys	957799	7917;	;formula	C10H14N2O
chebi:128407				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C34H46F3N5O6S/c1-23-17-42(24(2)21-43)33(44)29-16-28(39-49(45,46)32-20-41(5)22-38-32)13-14-30(29)48-25(3)8-6-7-15-47-31(23)19-40(4)18-26-9-11-27(12-10-26)34(35,36)37/h9-14,16,20,22-25,31,39,43H,6-8,15,17-19,21H2,1-5H3/t23-,24+,25+,31+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	709.822	C34H46F3N5O6S	GTUQXIUJJGJFLR-HSFWNXDSSA-N		chebi:24995		lincs	LSM-39962;	;formula	C34H46F3N5O6S
chebi:52251				quinine sulfate dihydrate		Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-, sulfate(2:1) (salt), dihydrate	Qualaquin	InChI=1S/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2/t2*13-,14-,19-,20+;;;/m00.../s1	6'-Methoxycinchonan-9-ol sulfate dihydrate, (8alpha,9R)-,(2:1) (salt)	[H+].[H+].O.O.[O-]S([O-])(=O)=O.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12	ZHNFLHYOFXQIOW-LPYZJUEESA-N	bis[(8alpha,9R)-6'-methoxycinchonan-9-ol] sulfate dihydrate	782.94300	C40H54N4O10S				beilstein	6113937;	;drugbank	DB00468;	;kegg	D02262;	;formula	C40H54N4O10S;	;cas	6119-70-6
chebi:48999				4-hydroxyphenylacetate		2-(4-hydroxyphenyl)ethanoate	4-hydroxyphenylacetate	151.13938	(p-hydroxyphenyl)acetate	XQXPVVBIMDBYFF-UHFFFAOYSA-M	C8H7O3	4-hydroxybenzeneacetate	Oc1ccc(CC([O-])=O)cc1	(4-hydroxyphenyl)acetate	InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1		chebi:35757		reaxys	3905591;	;formula	C8H7O3;	;metacyc	4-HYDROXYPHENYLACETATE
chebi:51623				indolone		C8H5NO	oxoindole				formula	C8H5NO
chebi:18197		chebi:23655	chebi:10544	chebi:12809		di-trans,poly-cis-undecaprenyl diphosphate		C55H92O7P2	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O	NTXGVHCCXVHYCL-NTDVEAECSA-N	Bactoprenyl diphosphate	di-trans,poly-cis-Undecaprenyl diphosphate	ditrans,octacis-Undecaprenyl diphosphate	(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl trihydrogen diphosphate	927.26230	InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-	ditrans,polycis-undecaprenyl diphosphate	di-trans,poly-cis-undecaprenyl diphosphate	Undecaprenyl diphosphate		chebi:53042		kegg	C04574;	;formula	C55H92O7P2
chebi:88632				trans-Muurola-4(14),5-diene		204.352	RNDFUOKDULDZPR-WLDKUNSKSA-N	C15H24	(1R,4S)-4-methyl-7-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13+,14?/m0/s1	CC(C)[C@]1(CC[C@](C)(C2(CCC(=C)C=C12)[H])[H])[H]				hmdb	HMDB61841;	;pmid	24421258;	;formula	C15H24
chebi:92218				2-amino-1-(2-methylphenyl)-4-(4-methylphenyl)-6-oxopyridine-3,5-dicarbonitrile		CC1=CC=C(C=C1)C2=C(C(=O)N(C(=C2C#N)N)C3=CC=CC=C3C)C#N	340.379	InChI=1S/C21H16N4O/c1-13-7-9-15(10-8-13)19-16(11-22)20(24)25(21(26)17(19)12-23)18-6-4-3-5-14(18)2/h3-10H,24H2,1-2H3	SHYQXSJAYMEIPR-UHFFFAOYSA-N	C21H16N4O				lincs	LSM-2263;	;formula	C21H16N4O
chebi:130945				(2S)-2-[(4R,5R)-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C26H35N3O4S	URZYNBCGNXSORA-CZSZKKDXSA-N	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)CC3=CC=NC=C3)C)[C@@H](C)CO	485.641	InChI=1S/C26H35N3O4S/c1-5-6-7-8-22-9-10-26-24(15-22)33-25(18-28(4)17-23-11-13-27-14-12-23)20(2)16-29(21(3)19-30)34(26,31)32/h9-15,20-21,25,30H,5-6,16-19H2,1-4H3/t20-,21+,25+/m1/s1		chebi:35618		lincs	LSM-42493;	;formula	C26H35N3O4S
chebi:97252				1-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(2-fluorophenyl)urea		C1COCCN1C(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	InChI=1S/C25H28FN3O6/c26-19-3-1-2-4-20(19)28-25(32)27-15-5-6-21-17(11-15)18-12-16(34-22(14-30)24(18)35-21)13-23(31)29-7-9-33-10-8-29/h1-6,11,16,18,22,24,30H,7-10,12-14H2,(H2,27,28,32)/t16-,18-,22+,24+/m1/s1	485.506	C25H28FN3O6	RREKHFLFIWGNNG-SDZNXMPUSA-N				lincs	LSM-8631;	;formula	C25H28FN3O6
chebi:31795				magnesium sulfate heptahydrate		InChI=1S/Mg.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2	SO4.7H2O.Mg	WRUGWIBCXHJTDG-UHFFFAOYSA-L	Magnesium sulfate heptahydrate	magnesium sulfate heptahydrate	Magnesium sulfate (1:1) heptahydrate	MgSO4.7H2O	H14MgO11S	246.47556	magnesium sulphate heptahydrate	[Mg++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O	magnesium sulfate--water (1/7)				cas	10034-99-8;	;drugbank	DB00653;	;kegg	D01108;	;formula	H14MgO11S	SO4.7H2O.Mg
chebi:88196				Pontamine sky blue 5B(4-)		3,3'-[(3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diyl)bis(diazene-2,1-diyl)]bis(5-amino-4-hydroxynaphthalene-2,7-disulfonate)	C12=C(C=C(C(=C1O)/N=N/C3=CC=C(C=C3OC)C4=CC(=C(C=C4)/N=N/C5=C(C=C6C(=C5O)C(=CC(=C6)S([O-])(=O)=O)N)S([O-])(=O)=O)OC)S([O-])(=O)=O)C=C(C=C2N)S([O-])(=O)=O	KIZIRROTJQVUGJ-HVMBLDELSA-J	InChI=1S/C34H28N6O16S4/c1-55-25-9-15(3-5-23(25)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41)16-4-6-24(26(10-16)56-2)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/p-4/b39-37+,40-38+	Pontamine sky blue 5B tetraanion	C34H24N6O16S4	900.851		chebi:33554		formula	C34H24N6O16S4
chebi:124949				[(3aR,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-4-ylmethanone		C28H27N3O3	InChI=1S/C28H27N3O3/c1-30-25-10-7-20(4-3-19-5-8-22(34-2)9-6-19)17-24(25)27-23(26(30)18-32)13-16-31(27)28(33)21-11-14-29-15-12-21/h5-12,14-15,17,23,26-27,32H,13,16,18H2,1-2H3/t23-,26+,27-/m0/s1	CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C#CC4=CC=C(C=C4)OC)C(=O)C5=CC=NC=C5)CO	DGLRKLGEBQNZIM-RNJDCESWSA-N	453.533				lincs	LSM-36408;	;formula	C28H27N3O3
chebi:6791				metamitron		InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3	Goltix	4-amino-3-methyl-6-phenyl-1,2,4-triazin-5(4H)-one	202.21260	Cc1nnc(-c2ccccc2)c(=O)n1N	C10H10N4O	VHCNQEUWZYOAEV-UHFFFAOYSA-N				pesticides	metamitron;	;kegg	C10930;	;formula	C10H10N4O;	;cas	41394-05-2;	;reaxys	613129;	;pmid	24240634	23135307
chebi:115733				8-methoxy-N-(6-methyl-2-pyridinyl)-2-oxo-1-benzopyran-3-carboxamide		MTOLMGWWKLVWAL-UHFFFAOYSA-N	310.305	CC1=NC(=CC=C1)NC(=O)C2=CC3=C(C(=CC=C3)OC)OC2=O	C17H14N2O4	InChI=1S/C17H14N2O4/c1-10-5-3-8-14(18-10)19-16(20)12-9-11-6-4-7-13(22-2)15(11)23-17(12)21/h3-9H,1-2H3,(H,18,19,20)				lincs	LSM-27190;	;formula	C17H14N2O4
chebi:42491		chebi:42486	chebi:5076		flavone		222.23870	VHBFFQKBGNRLFZ-UHFFFAOYSA-N	2-phenylchromone	2-phenyl-4H-chromen-4-one	C15H10O2	O=c1cc(oc2ccccc12)-c1ccccc1	2-Phenyl-4-benzopyron	Flavon	2-Phenylbenzopyran-4-one	2-phenyl-gamma-benzopyrone	2-PHENYL-4H-CHROMEN-4-ONE	InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H	2-Phenyl-4-chromone	flavone	2-phenyl-4H-benzopyran-4-one	Flavone	2-phenyl-4H-1-benzopyran-4-one				pdbechem	FLN;	;kegg	C15608	C10043;	;formula	222.23870	C15H10O2;	;lipid_maps_instance	LMPK12110097;	;cas	525-82-6;	;metacyc	CPD-8485;	;knapsack	C00001040;	;pmid	17347140	11370674	18596412	12063116;	;beilstein	157598;	;hmdb	HMDB03075;	;gmelin	1224858;	;drugbank	DB07776;	;reaxys	157598
chebi:47809				(S)-sulforaphane		SUVMJBTUFCVSAD-JTQLQIEISA-N	C6H11NOS2	InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1	C[S@](=O)CCCCN=C=S	1-isothiocyanato-4-[(S)-methylsulfinyl]butane	177.28968	4-isothiocyanatobutyl methyl (S)-sulfoxide		chebi:47807		beilstein	1723239;	;formula	C6H11NOS2
chebi:124033				1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		604.781	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43	UBYZDEGPUXBRQE-DXCNDIKUSA-N	C35H48N4O5	InChI=1S/C35H48N4O5/c1-24-21-39(25(2)23-40)34(41)30-20-28(37(4)5)17-18-32(30)44-26(3)12-9-10-19-43-33(24)22-38(6)35(42)36-31-16-11-14-27-13-7-8-15-29(27)31/h7-8,11,13-18,20,24-26,33,40H,9-10,12,19,21-23H2,1-6H3,(H,36,42)/t24-,25-,26-,33+/m0/s1		chebi:24995		lincs	LSM-35475;	;formula	C35H48N4O5
chebi:117159				N,N-dimethyl-N'-(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanimidamide		QUVBYDIHFHODIR-UHFFFAOYSA-N	272.330	C12H12N6S	InChI=1S/C12H12N6S/c1-17(2)8-14-11-15-12-13-6-5-9(18(12)16-11)10-4-3-7-19-10/h3-8H,1-2H3	CN(C)C=NC1=NN2C(=CC=NC2=N1)C3=CC=CS3				lincs	LSM-28608;	;formula	C12H12N6S
chebi:88054				[5-(ammoniomethyl)-3-furyl]methyl diphosphate(2-)		CWYTWLWLMJSIBB-UHFFFAOYSA-L	C6H9NO8P2	O1C(=CC(=C1)COP(OP([O-])(=O)[O-])(=O)[O-])C[NH3+]	285.085	InChI=1S/C6H11NO8P2/c7-2-6-1-5(3-13-6)4-14-17(11,12)15-16(8,9)10/h1,3H,2,4,7H2,(H,11,12)(H2,8,9,10)/p-2	[5-(aminomethyl)furan-3-yl]methyl diphosphate				pmid	26100040;	;formula	C6H9NO8P2;	;metacyc	CPD-17180
chebi:78114				1-tetradecylglycerone 3-phosphate		C17H35O6P	LDWCSWDPJMQCHY-UHFFFAOYSA-N	366.43000	2-oxo-3-(tetradecyloxy)propyl dihydrogen phosphate	CCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O	InChI=1S/C17H35O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-15-17(18)16-23-24(19,20)21/h2-16H2,1H3,(H2,19,20,21)		chebi:17197		formula	C17H35O6P
chebi:80457				trans-2-Enoyl-OPC4-CoA		InChI=1S/C35H54N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-7,10,19-22,24,28-30,34,46-47H,4,8-9,11-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b6-5-,10-7+/t21-,22-,24+,28+,29+,30?,34+/m0/s1	985.82600	QSAQFDYWYNLXEC-IFIHXBIBSA-N	C35H54N7O18P3S	CC\\C=C/C[C@H]1[C@@H](C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O				kegg	C16336;	;formula	C35H54N7O18P3S
chebi:70362				Maoesin A, (rel)-		C22H28O8	[H][C@]12C[C@H]3O[C@H](O)[C@]4([H])[C@@](C)(CC[C@@]5([H])OC(=O)[C@](C1)(C(=O)C2=C)[C@]3([H])[C@@]45CO)COC(C)=O	InChI=1S/C22H28O8/c1-10-12-6-13-15-21(7-12,17(10)25)19(27)30-14-4-5-20(3,9-28-11(2)24)16(18(26)29-13)22(14,15)8-23/h12-16,18,23,26H,1,4-9H2,2-3H3/t12-,13+,14+,15+,16+,18-,20-,21-,22-/m0/s1	rel-19-acetoxy-6alpha,20-dihydroxy-6,11beta-epoxy-15-oxo-6,7-seco-ent-kaur-16-en-1beta,7-olide	DESAYGPOWNGKKW-WJUAMAEISA-N	420.45290		chebi:18946		pmid	20949916;	;formula	C22H28O8
chebi:125516				2-[[[1-(7-chloro-4-quinolinyl)-5-(2,6-dimethoxyphenyl)-3-pyrazolyl]-oxomethyl]amino]-2-adamantanecarboxylic acid		COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O)NC5(C6CC7CC5CC(C6)C7)C(=O)O	C32H31ClN4O5	DYLJVOXRWLXDIG-UHFFFAOYSA-N	587.066	InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)		chebi:51569		lincs	LSM-37025;	;formula	C32H31ClN4O5
chebi:68859				arugosin B		424.48620	CC(C)=CCOc1c(C)cc(O)c2C(=O)c3c(O)ccc(CC=C(C)C)c3OC(O)c12	1,6,10-trihydroxy-8-methyl-4-(3-methylbut-2-en-1-yl)-7-[(3-methylbut-2-en-1-yl)oxy]dibenzo[b,e]oxepin-11(6H)-one	InChI=1S/C25H28O6/c1-13(2)6-7-16-8-9-17(26)20-22(28)19-18(27)12-15(5)23(30-11-10-14(3)4)21(19)25(29)31-24(16)20/h6,8-10,12,25-27,29H,7,11H2,1-5H3	WKCOWVOAMWLTDQ-UHFFFAOYSA-N	C25H28O6		chebi:3992	chebi:38131		pmid	16872131;	;formula	C25H28O6;	;reaxys	2025561
chebi:77910				(allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onate		allyl (6S)-3-deoxy-6-[(1R)-2-hydroxy-1-methoxyethyl]-beta-L-erythro-hex-2-ulopyranosidonate	(prop-2-en-1-yl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onate	InChI=1S/C12H20O8/c1-3-4-19-12(11(16)17)5-7(14)9(15)10(20-12)8(6-13)18-2/h3,7-10,13-15H,1,4-6H2,2H3,(H,16,17)/p-1/t7-,8-,9-,10-,12-/m1/s1	291.27500	CO[C@H](CO)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O	IMKBELSZGHUWES-SANCVJEGSA-M	C12H19O8		chebi:63551		pmid	19665108;	;formula	C12H19O8
chebi:86388				3-O-feruloyl-D-quinic acid		C17H20O9	InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m1/s1	RAGZUCNPTLULOL-KJJWLSQTSA-N	(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid	368.33530	COc1cc(\\C=C\\C(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2O)C(O)=O)ccc1O		chebi:26493	chebi:51702		formula	C17H20O9
chebi:93106				4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4,6-dimethyl-2-pyridinyl)-1-piperazinecarbothioamide		KVAULTFFBLIHRT-UHFFFAOYSA-N	InChI=1S/C18H19ClF3N5S/c1-11-7-12(2)24-15(8-11)25-17(28)27-5-3-26(4-6-27)16-14(19)9-13(10-23-16)18(20,21)22/h7-10H,3-6H2,1-2H3,(H,24,25,28)	CC1=CC(=NC(=C1)NC(=S)N2CCN(CC2)C3=C(C=C(C=N3)C(F)(F)F)Cl)C	C18H19ClF3N5S	429.892				lincs	LSM-3408;	;formula	C18H19ClF3N5S
chebi:34444		chebi:117047		4-tert-butylphenol		4-tert-Butyl-phenol	InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3	Butylphen	4-tert-Butylphenol	p-tert-Butylphenol	p-t-Butyl phenol	C10H14O	CC(C)(C)c1ccc(O)cc1	QHPQWRBYOIRBIT-UHFFFAOYSA-N	4-tert-butylphenol	para-tertiary-butylphenol	4-(1,1-Dimethylethyl)phenol	150.21756	PTBP				beilstein	1817334;	;kegg	C14200;	;hmdb	HMDB32063;	;formula	C10H14O;	;cas	98-54-4;	;reaxys	1817334;	;pmid	24801287	26302341	26819047	8462290
chebi:101368				2-[(2R,4aS,12aS)-8-[[anilino(oxo)methyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		C23H25N3O6	HJRBVKTVNLVVPO-IMFGXOCKSA-N	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4)CC(=O)O	InChI=1S/C23H25N3O6/c1-26-18-9-8-16(12-21(27)28)32-20(18)13-31-19-10-7-15(11-17(19)22(26)29)25-23(30)24-14-5-3-2-4-6-14/h2-7,10-11,16,18,20H,8-9,12-13H2,1H3,(H,27,28)(H2,24,25,30)/t16-,18+,20-/m1/s1	439.462				lincs	LSM-12732;	;formula	C23H25N3O6
chebi:28777		chebi:6501	chebi:25065	chebi:42001		liquiritigenin		7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE	(-)-liquiritigenin	Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(O)cc2O1	Liquiritigenin	C15H12O4	7,4'-Dihydroxyflavanone	(2S)-7-Hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one	(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	(2S)-liquiritigenin	256.25340	FURUXTVZLHCCNA-AWEZNQCLSA-N	4',7-Dihydroxyflavanone	InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1	liquiritigenin		chebi:38749		wikipedia	Liquiritigenin;	;beilstein	3593780;	;pdbechem	DFV;	;kegg	C09762;	;hmdb	HMDB29519;	;formula	C15H12O4;	;lipid_maps_instance	LMPK12140061;	;cas	578-86-9;	;reaxys	3593780;	;knapsack	C00000977;	;pmid	17950610	18177995	21866899
chebi:8386				pregnane		288.51054	JWMFYGXQPXQEEM-WZBAXQLOSA-N	pregnane	C21H36	InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16?,17-,18-,19-,20-,21+/m0/s1	[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CCC4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C				cas	481-26-5;	;kegg	C01523;	;formula	C21H36
chebi:76465				(R)-3-hydroxycerotoyl-CoA		(R)-3-hydroxyhexacosanoyl-CoA	(R)-3-hydroxyhexacosanoyl-coenzyme A	(R)-3-hydroxycerotoyl-coenzyme A	1162.20800	C47H86N7O18P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxyhexacosanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t35-,36-,40-,41-,42+,46-/m1/s1	GBMJOTOUUWGTIA-CSLACTSSSA-N		chebi:15456	chebi:61910	chebi:20060		metacyc	CPD-14278;	;formula	C47H86N7O18P3S
chebi:24606				homoarginine		homoarginines		chebi:83925		formula	
chebi:63030				p-aminophenyl alpha-D-mannoside		C12H17NO6	alpha-D-Man-OC6H4NH2	MIAKOEWBCMPCQR-GCHJQGSQSA-N	InChI=1S/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9-,10+,11+,12+/m1/s1	Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	4-aminophenyl alpha-D-mannoside	alpha-D-Manp-OC6H4NH2	271.26650	4-aminophenyl alpha-D-mannopyranoside	4-Aminophenylmannoside	p-aminophenyl alpha-D-mannopyranoside		chebi:27535		cas	34213-86-0;	;reaxys	89668;	;formula	C12H17NO6;	;pmid	15585860
chebi:110401				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(propylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C22H30N2O5	402.485	CCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4	ZXIOEXCQTCPDNZ-RNCHUUSHSA-N	InChI=1S/C22H30N2O5/c1-2-7-23-20(26)11-15-10-17-16-9-14(24-21(27)8-13-3-4-13)5-6-18(16)29-22(17)19(12-25)28-15/h5-6,9,13,15,17,19,22,25H,2-4,7-8,10-12H2,1H3,(H,23,26)(H,24,27)/t15-,17-,19+,22+/m0/s1				lincs	LSM-21849;	;formula	C22H30N2O5
chebi:42946		chebi:37082	chebi:42940		glycoluril		glycoluril	acetylene carbamide	diurea glyoxalate	VPVSTMAPERLKKM-UHFFFAOYSA-N	acetyleneurea	142.11620	O=C1NC2NC(=O)NC2N1	glyoxalbiuret	acetylenediureine	tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione	C4H6N4O2	InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)	glyoxaldiureine				beilstein	128826;	;drugbank	DB03533;	;formula	C4H6N4O2	142.11620;	;cas	496-46-8
chebi:86036				O-(hydroxyhexadecadienoyl)carnitine		hydroxyhexadecadienoylcarnitine	C23H41NO5	411.57530	C[N+](C)(C)CC(CC([O-])=O)OC([*])=O	hydroxyhexadecadienoylcarnitines	O-(hydroxyhexadecadienoyl)carnitines		chebi:17387		formula	C23H41NO5
chebi:118022				2-[(2S,5S,6R)-6-(hydroxymethyl)-5-(1-oxopropylamino)-2-oxanyl]acetic acid methyl ester		CCC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CC(=O)OC	259.299	C12H21NO5	InChI=1S/C12H21NO5/c1-3-11(15)13-9-5-4-8(6-12(16)17-2)18-10(9)7-14/h8-10,14H,3-7H2,1-2H3,(H,13,15)/t8-,9-,10-/m0/s1	RKZMUCFCOIAGGT-GUBZILKMSA-N				lincs	LSM-29471;	;formula	C12H21NO5
chebi:77494				1-arachidonoylglycerone 3-phosphate(2-)		1-(5Z,8Z,11Z,14Z)-eicosatetraenoylglycerone 3-phosphate	3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-oxopropyl phosphate	454.49470	InChI=1S/C23H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H2,26,27,28)/p-2/b7-6-,10-9-,13-12-,16-15-	1-(5Z,8Z,11Z,14Z)-icosatetraenoylglycerone 3-phosphate(2-)	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OCC(=O)COP([O-])([O-])=O	CVBWKWVHFOVIMT-DOFZRALJSA-L	1-arachidonoyl-DHAP(2-)	C23H35O7P		chebi:57534		formula	C23H35O7P
chebi:131562				(5S,15S)-5-hydroperoxy-15-HETE		(5S,15S)-5-Hp-15-HETE	AZHSPOPOMNJPFD-BVHTXILBSA-N	C20H32O5	C(CCC)C[C@@H](\\C=C\\C=C/C\\C=C/C=C/[C@H](CCCC(O)=O)OO)O	InChI=1S/C20H32O5/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(25-24)16-12-17-20(22)23/h5-8,10-11,14-15,18-19,21,24H,2-4,9,12-13,16-17H2,1H3,(H,22,23)/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1	(5S,6E,8Z,11Z,13E,15S)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoic acid	352.466		chebi:90833		pmid	8615788;	;formula	C20H32O5
chebi:6497				lipoxin		lipoxins	LX		chebi:61703		formula	;	;pmid	16125378	12239238	11478982;	;lipid_maps_class	LMFA0304
chebi:113166				2-(2-naphthalenylsulfonylamino)acetic acid [2-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-2-oxoethyl] ester		C26H24N2O5S	AQBKYYYBJIOSNU-UHFFFAOYSA-N	InChI=1S/C26H24N2O5S/c1-18-14-24(19(2)28(18)22-10-4-3-5-11-22)25(29)17-33-26(30)16-27-34(31,32)23-13-12-20-8-6-7-9-21(20)15-23/h3-15,27H,16-17H2,1-2H3	476.546	CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)COC(=O)CNS(=O)(=O)C3=CC4=CC=CC=C4C=C3				lincs	LSM-24577;	;formula	C26H24N2O5S
chebi:73487				Glu-Lys-Trp-Ala		EKWA	L-Glu-L-Lys-L-Trp-L-Ala	InChI=1S/C25H36N6O7/c1-14(25(37)38)29-24(36)20(12-15-13-28-18-7-3-2-6-16(15)18)31-23(35)19(8-4-5-11-26)30-22(34)17(27)9-10-21(32)33/h2-3,6-7,13-14,17,19-20,28H,4-5,8-12,26-27H2,1H3,(H,29,36)(H,30,34)(H,31,35)(H,32,33)(H,37,38)/t14-,17-,19-,20-/m0/s1	L-alpha-glutamyl-L-lysyl-L-tryptophyl-L-alanine	532.58930	C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O	KDIBIWPCJYUPOI-HSCHXYMDSA-N	E-K-W-A	C25H36N6O7		chebi:48030		formula	C25H36N6O7
chebi:97066				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C21H29N3O6/c1-23-6-8-24(9-7-23)20(26)11-15-3-4-16(19(12-25)30-15)22-21(27)14-2-5-17-18(10-14)29-13-28-17/h2,5,10,15-16,19,25H,3-4,6-9,11-13H2,1H3,(H,22,27)/t15-,16+,19-/m0/s1	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	419.472	OCHDOPTVTSINTO-FCEWJHQRSA-N	C21H29N3O6				lincs	LSM-8445;	;formula	C21H29N3O6
chebi:72909				cardiolipin 74:11(2-)		C83H138O17P2	CL 74:11		chebi:62237		pmid	18373617	18454555	16449763	18703489;	;formula	C83H138O17P2
chebi:91784				1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]-1-piperidinyl]ethanol		C20H23ClFNO	InChI=1S/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2	C1CN(CCC1CC2=CC=C(C=C2)F)CC(C3=CC=C(C=C3)Cl)O	347.855	GGUSQTSTQSHJAH-UHFFFAOYSA-N				lincs	LSM-1677;	;formula	C20H23ClFNO
chebi:112095				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(2-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CC=CC=N4	InChI=1S/C28H36N4O5/c1-18-15-32(26(33)14-21-7-5-6-12-29-21)19(2)17-37-24-11-10-22(30-27(34)20-8-9-20)13-23(24)28(35)31(3)16-25(18)36-4/h5-7,10-13,18-20,25H,8-9,14-17H2,1-4H3,(H,30,34)/t18-,19-,25+/m1/s1	HCZWFODQKFSZHJ-RRQZXNHTSA-N	508.610	C28H36N4O5		chebi:24995		lincs	LSM-23508;	;formula	C28H36N4O5
chebi:84763				beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-tricosanoylsphingosine		C53H101NO13	JMIBHWXICSSLDW-YNNRPXNKSA-N	CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	LacCer(d18:1/23:0)	InChI=1S/C53H101NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-45(58)54-41(42(57)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)40-64-52-50(63)48(61)51(44(39-56)66-52)67-53-49(62)47(60)46(59)43(38-55)65-53/h34,36,41-44,46-53,55-57,59-63H,3-33,35,37-40H2,1-2H3,(H,54,58)/b36-34+/t41-,42+,43+,44+,46-,47-,48+,49+,50+,51+,52+,53-/m0/s1	960.36790		chebi:17950		formula	C53H101NO13
chebi:109078				benzenesulfonic acid [2-methoxy-5-[[[(3-nitrophenyl)-oxomethyl]hydrazinylidene]methyl]phenyl] ester		455.442	COC1=C(C=C(C=C1)C=NNC(=O)C2=CC(=CC=C2)[N+](=O)[O-])OS(=O)(=O)C3=CC=CC=C3	C21H17N3O7S	BDPPMYZEYLKWLL-UHFFFAOYSA-N	InChI=1S/C21H17N3O7S/c1-30-19-11-10-15(12-20(19)31-32(28,29)18-8-3-2-4-9-18)14-22-23-21(25)16-6-5-7-17(13-16)24(26)27/h2-14H,1H3,(H,23,25)		chebi:83352		lincs	LSM-20476;	;formula	C21H17N3O7S
chebi:40909				azoxystrobin		WFDXOXNFNRHQEC-GHRIWEEISA-N	C22H17N3O5	InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+	403.38750	methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yloxy]phenyl]-3-methoxyacrylate	CO\\C=C(\\C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1	methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate	(alphaE)-2-[[6-(2-cyanophenoxy)-4-pyrimidinyl]oxy]-alpha-(methoxymethylene) benzeneacetic acid methyl ester		chebi:86484	chebi:51702	chebi:25248	chebi:18379	chebi:48535	chebi:47985		wikipedia	Azoxystrobin;	;beilstein	8350244;	;pdbechem	AZO;	;kegg	C18558;	;formula	C22H17N3O5;	;pesticides	azoxystrobin;	;cas	131860-33-8;	;patent	US5395837	EP382375;	;pmid	24125711	21671616	22224459	25196149	24726979	25090100	24700092	22278367	25011117	21884765	21777591	21153804	20818521	22092932	24405376;	;reaxys	8350244
chebi:5326				geraldone		C16H12O5	284.26350	7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one	InChI=1S/C16H12O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h2-8,17-18H,1H3	7,4'-dihydroxy-3'-methoxyflavone	OUMMPAFEQHTYIZ-UHFFFAOYSA-N	5-Deoxychrysoeriol	COc1cc(ccc1O)-c1cc(=O)c2ccc(O)cc2o1		chebi:25401		kegg	C10047;	;formula	C16H12O5;	;lipid_maps_instance	LMPK12110043;	;cas	21583-32-4;	;reaxys	1256759;	;knapsack	C00003826;	;pmid	15283458	24886138
chebi:126365				(6R,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		487.591	GTCWMVFGOIOCEG-REUBFRLUSA-N	COC1=CC=CC(=C1)NC(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5	C29H33N3O4	InChI=1S/C29H33N3O4/c1-36-24-11-5-10-23(16-24)30-29(35)31-17-25-28(26(19-33)32(25)27(34)18-31)22-14-12-21(13-15-22)9-4-8-20-6-2-3-7-20/h5,10-16,20,25-26,28,33H,2-3,6-8,17-19H2,1H3,(H,30,35)/t25-,26+,28-/m0/s1				lincs	LSM-37930;	;formula	C29H33N3O4
chebi:30766				(S)-tropic acid		OC[C@@H](C(O)=O)c1ccccc1	JACRWUWPXAESPB-MRVPVSSYSA-N	C9H10O3	(2S)-3-hydroxy-2-phenylpropanoic acid	InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1	166.17390		chebi:30765		beilstein	2803708;	;formula	C9H10O3
chebi:124784				4-[[[(2S,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C26H35N3O5/c1-17-13-29(18(2)16-30)25(31)22-12-21(27(3)4)10-11-23(22)34-24(17)15-28(5)14-19-6-8-20(9-7-19)26(32)33/h6-12,17-18,24,30H,13-16H2,1-5H3,(H,32,33)/t17-,18+,24-/m1/s1	C26H35N3O5	FJGZHPFXFFYSRN-NXMSCROESA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@@H](C)CO	469.574		chebi:22723		lincs	LSM-36226;	;formula	C26H35N3O5
chebi:17810		chebi:52586	chebi:58281	chebi:8257	chebi:18999	chebi:14843	chebi:19001	chebi:11233		1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine		309.253	C11H20NO7PR2	1-Alkenyl-2-acylglycerophosphocholine	P(OC[C@@H](CO/C=C/*)OC(=O)*)(=O)(OCC[N+](C)(C)C)[O-]	309.25280	1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphocholine	2-Acyl-1-(1-alkenyl)-sn-glycero-3-phosphocholine	1-Alkenyl-2-acyl-sn-glycero-3-phosphocholine	1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine	Plasmenylcholine	Choline plasmalogen	1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphocholines	1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholines		chebi:78188	chebi:76170	chebi:68489		kegg	C00958;	;formula	309.253	C11H20NO7PR2
chebi:105113				1-[2,5-dimethyl-1-(2-oxolanylmethyl)-3-pyrrolyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)thio]ethanone		CC1=CC(=C(N1CC2CCCO2)C)C(=O)CSC3=NN=C(N3CC=C)C4=CC=CC=C4	C24H28N4O2S	MNGCLRPBCYSDKT-UHFFFAOYSA-N	436.572	InChI=1S/C24H28N4O2S/c1-4-12-27-23(19-9-6-5-7-10-19)25-26-24(27)31-16-22(29)21-14-17(2)28(18(21)3)15-20-11-8-13-30-20/h4-7,9-10,14,20H,1,8,11-13,15-16H2,2-3H3				lincs	LSM-16476;	;formula	C24H28N4O2S
chebi:75734				(S,S)-tramadol hydrochloride		PPKXEPBICJTCRU-KUARMEPBSA-N	InChI=1S/C16H25NO2.ClH/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3;/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3;1H/t14-,16+;/m0./s1	(-)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol hydrochloride	Cl.COc1cccc(c1)[C@]1(O)CCCC[C@H]1CN(C)C	(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol hydrochloride	299.83600	(-)-tramadol hydrochloride	C16H26ClNO2	[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanaminium chloride				reaxys	7864871;	;formula	C16H26ClNO2
chebi:64001				N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol		CN1CCc2c(cc(O)c(O)c2Cl)C(C1)c1cccc(C)c1	SK&F 83959	JXMYTVOBSFOHAF-UHFFFAOYSA-N	C18H20ClNO2	InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3	SKF 83959	317.81000	6-chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol	3-Methyl-6-chloro-2,3,4,5-tetrahydro-7,8-dihydroxy-1-(3-methylphenyl)-1H-3-benzazepine				cas	80751-85-5;	;lincs	LSM-36831;	;reaxys	1549255;	;formula	C18H20ClNO2
chebi:61853				(13Z)-3-hydroxy-2-\{[(2S)-2-hydroxytetradecanoyl]amino\}icos-13-en-1-yl alpha-D-Man-(1->2)-alpha-D-Gal-(1->6)-alpha-D-GlcN-(1->4)-alpha-D-GlcA		(13Z)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}icos-13-en-1-yl alpha-D-Manp-(1->2)-alpha-D-Galp-(1->6)-alpha-D-GlcpN-(1->4)-alpha-D-GlcpA	C58H106N2O24	InChI=1S/C58H106N2O24/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-35(63)34(60-53(74)36(64)29-27-25-23-20-14-12-10-8-6-4-2)32-77-56-49(73)47(71)50(52(84-56)54(75)76)82-55-40(59)44(68)43(67)39(81-55)33-78-58-51(46(70)42(66)38(31-62)80-58)83-57-48(72)45(69)41(65)37(30-61)79-57/h13,15,34-52,55-58,61-73H,3-12,14,16-33,59H2,1-2H3,(H,60,74)(H,75,76)/b15-13-/t34?,35?,36-,37+,38+,39+,40+,41+,42-,43+,44+,45-,46-,47+,48-,49+,50-,51+,52-,55+,56-,57+,58-/m0/s1	1215.46120	(13Z)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}icos-13-en-1-yl alpha-D-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosiduronic acid	BTBZXZUTOGMCGE-CPWZWKBZSA-N	CCCCCCCCCCCC[C@H](O)C(=O)NC(CO[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O)C(O)=O)C(O)CCCCCCCCC\\C=C/CCCCCC				pmid	10923808;	;formula	C58H106N2O24
chebi:70228				Izumiphenazine A, (rel)-		InChI=1S/C25H16N4O6/c30-14-5-1-3-11-19(14)28-21-13(26-11)7-9-17-16(35-24(9)23(21)32)8-10(25(33)34)18-22(17)29-20-12(27-18)4-2-6-15(20)31/h1-6,8-9,23-24,30-32H,7H2,(H,33,34)/t9-,23+,24+/m0/s1	LUHDREMZHBQHFC-MLIBEQFHSA-N	468.41770	[H][C@@]12Oc3cc(C(O)=O)c4nc5cccc(O)c5nc4c3[C@]1([H])Cc1nc3cccc(O)c3nc1[C@H]2O	C25H16N4O6				pmid	21090727;	;formula	C25H16N4O6
chebi:79247				(3R,14R)-3,14-dihydroxypentadecanoic acid		(R,R)-3,14-dihydroxypentadecanoic acid	274.39630	C15H30O4	C[C@@H](O)CCCCCCCCCC[C@@H](O)CC(O)=O	InChI=1S/C15H30O4/c1-13(16)10-8-6-4-2-3-5-7-9-11-14(17)12-15(18)19/h13-14,16-17H,2-12H2,1H3,(H,18,19)/t13-,14-/m1/s1	UQBVZXWTTVTCGO-ZIAGYGMSSA-N	(3R,14R)-3,14-dihydroxypentadecanoic acid		chebi:15904	chebi:61355	chebi:78954	chebi:35972		formula	C15H30O4
chebi:133715				4-androstene-3alpha,17alpha-diol monosulfate(1-)		4-androstene-3alpha,17alpha-diol monosulfate anion		chebi:59696		
chebi:99325				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[2-(1-piperidinyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		APUVMPYXYOEPCI-IPKWWJLYSA-N	InChI=1S/C34H41N5O3S/c1-34(2,3)43(42)39-23-28-21-29(33(41)36-14-17-38-15-5-4-6-16-38)37-32(31(28)30(39)13-18-40)27-12-8-11-26(20-27)25-10-7-9-24(19-25)22-35/h7-12,19-21,30,40H,4-6,13-18,23H2,1-3H3,(H,36,41)/t30-,43-/m0/s1	599.788	C34H41N5O3S	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCCN5CCCCC5		chebi:18379		lincs	LSM-10704;	;formula	C34H41N5O3S
chebi:2515				Agnuside		OC[C@H]1O[C@@H](OC2OC=C[C@H]3CC=C(COC(=O)c4ccc(O)cc4)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O	450.437	InChI=1S/C22H26O10/c23-9-15-17(25)18(26)19(27)22(31-15)32-21-16-11(7-8-29-21)1-2-13(16)10-30-20(28)12-3-5-14(24)6-4-12/h2-8,11,15-19,21-27H,1,9-10H2/t11-,15-,16+,17-,18+,19-,21?,22+/m1/s1	AJNRZGCOXRHMEZ-ZDRHXKJUSA-N	C22H26O11	Agnuside				cas	11027-63-7;	;kegg	C09765;	;knapsack	C00003068;	;formula	C22H26O11
chebi:37800				hexachlorotungstate(1-)		BNKXHWMTBDINCU-UHFFFAOYSA-H	WCl6(-)	Cl[W-](Cl)(Cl)(Cl)(Cl)Cl	hexachlorotungstate(1-)	hexachlorotungstate(V)	hexachloridotungstate(V)	Cl6W	hexachloridotungstate(1-)	396.55620	[WCl6](-)	InChI=1S/6ClH.W/h6*1H;/q;;;;;;+5/p-6				gmelin	325639;	;formula	Cl6W
chebi:64041				N-octylhomovanillamide		2-(4-hydroxy-3-methoxyphenyl)-N-octylacetamide	293.40120	CCCCCCCCNC(=O)Cc1ccc(O)c(OC)c1	octylhomovanillamide	C17H27NO3	octyl homovanillamide	4-hydroxy-3-methoxy-N-octylbenzeneacetamide	RRCXCIBDXPXSRA-UHFFFAOYSA-N	InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-11-18-17(20)13-14-9-10-15(19)16(12-14)21-2/h9-10,12,19H,3-8,11,13H2,1-2H3,(H,18,20)	OHV		chebi:25235	chebi:29347		cas	58418-73-8;	;pmid	8410971;	;formula	C17H27NO3;	;reaxys	6371275
chebi:98562				LSM-9941		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	590.656	InChI=1S/C30H33F3N2O5S/c1-20-16-35(21(2)18-36)29(37)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-40-28(20)17-34(3)41(38,39)24-14-12-23(13-15-24)30(31,32)33/h4-15,20-21,28,36H,16-19H2,1-3H3/t20-,21-,28-/m1/s1	C30H33F3N2O5S	VUGFGKFGZUURHO-UMQWNRPGSA-N		chebi:35358		lincs	LSM-9941;	;formula	C30H33F3N2O5S
chebi:39335				(1S)-cis-(alphaR)-cypermethrin		(R)-cyano(3-phenoxyphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate	C22H19Cl2NO3	Alphamethrin	InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m1/s1	CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1	416.29660	KAATUXNTWXVJKI-WSTZPKSXSA-N		chebi:50351		beilstein	8161284;	;cas	67375-30-8;	;kegg	C18715;	;formula	C22H19Cl2NO3
chebi:61247				beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(2-)		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	C67H110O17P2	beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-di-trans,octa-cis-undecaprenol	1249.52760	InChI=1S/C67H112O17P2/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-79-85(75,76)84-86(77,78)83-67-64(74)62(72)65(59(46-69)81-67)82-66-63(73)61(71)60(70)58(45-68)80-66/h23,25,27,29,31,33,35,37,39,41,43,58-74H,13-22,24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/p-2/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60-,61+,62-,63-,64-,65-,66+,67-/m1/s1	HHYLATBINJGPSB-DJAXFCFISA-L				pmid	10485283	11001941	8759843	1087284;	;formula	C67H110O17P2
chebi:130974				1-[(1S)-2-acetyl-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		C21H27N3O4	CC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C	KSUCOPAQSITWKT-GOSISDBHSA-N	385.458	InChI=1S/C21H27N3O4/c1-13(26)23-8-6-21(7-9-23)12-24(14(2)27)18(11-25)20-19(21)16-5-4-15(28-3)10-17(16)22-20/h4-5,10,18,22,25H,6-9,11-12H2,1-3H3/t18-/m1/s1				lincs	LSM-42522;	;formula	C21H27N3O4
chebi:108912				N-[(2R,3R)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		InChI=1S/C29H35F3N4O7/c1-17-13-36(18(2)15-37)27(39)11-19-10-20(33-26(38)8-9-29(30,31)32)4-6-22(19)43-25(17)14-35(3)28(40)34-21-5-7-23-24(12-21)42-16-41-23/h4-7,10,12,17-18,25,37H,8-9,11,13-16H2,1-3H3,(H,33,38)(H,34,40)/t17-,18-,25+/m1/s1	608.607	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO	PUSPJJJYURZHGK-GAKIBJFNSA-N	C29H35F3N4O7				lincs	LSM-20311;	;formula	C29H35F3N4O7
chebi:99870				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C22H32N4O5S2/c1-15-11-26(13-21-23-8-9-32-21)16(2)14-31-19-10-17(24-33(5,28)29)6-7-18(19)22(27)25(3)12-20(15)30-4/h6-10,15-16,20,24H,11-14H2,1-5H3/t15-,16-,20+/m1/s1	ILRMXYQNFGXKSX-QINHECLXSA-N	496.646	C22H32N4O5S2	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3		chebi:24995		lincs	LSM-11249;	;formula	C22H32N4O5S2
chebi:36924				antimonate(2-)		InChI=1S/H2O.3O.Sb/h1H2;;;;/q;;2*-1;+1/p-1	hydroxidotrioxidoantimonate(2-)	186.76554	[H]O[Sb]([O-])([O-])=O	RYAGSZIYMKBMMC-UHFFFAOYSA-M	hydrogen antimonate	HSbO4(2-)	HO4Sb	[SbO3(OH)](2-)				gmelin	323700;	;formula	HO4Sb
chebi:74319				(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4-)		(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-coenzyme A(4-)	C34:6(omega-3)-CoA(4-)	(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA	InChI=1S/C55H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,42-44,48-50,54,65-66H,4,7,10,13,16,19,22-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t44-,48-,49-,50+,54-/m1/s1	all-cis-(omega-3)-tetratriacontahexaenoyl-CoA(4-)	C55H86N7O17P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriconta-16,19,22,25,28,31-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	FXRHOTNQXWRAIF-MPCBISQCSA-J	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	1242.29400		chebi:77330		formula	C55H86N7O17P3S
chebi:113763				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	InChI=1S/C26H31Cl2N7O4/c1-16-10-35(17(2)14-36)26(38)20-9-19(30-25(37)13-34-15-29-31-32-34)5-7-23(20)39-24(16)12-33(3)11-18-4-6-21(27)22(28)8-18/h4-9,15-17,24,36H,10-14H2,1-3H3,(H,30,37)/t16-,17+,24+/m0/s1	MIRHJXKFLNBQHA-OBWXTZQISA-N	576.476	C26H31Cl2N7O4		chebi:23697		lincs	LSM-25195;	;formula	C26H31Cl2N7O4
chebi:122355				2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[(2-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		439.505	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3OC	InChI=1S/C24H29N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-13,16,18,20,22,28H,14-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18-,20-,22-/m0/s1	C24H29N3O5	WADXMENNSPGANR-UZSDIVCKSA-N				lincs	LSM-33798;	;formula	C24H29N3O5
chebi:34897				adenosine 5'-(hexanoyl phosphate)		InChI=1S/C16H24N5O8P/c1-2-3-4-5-10(22)29-30(25,26)27-6-9-12(23)13(24)16(28-9)21-8-20-11-14(17)18-7-19-15(11)21/h7-9,12-13,16,23-24H,2-6H2,1H3,(H,25,26)(H2,17,18,19)/t9-,12-,13-,16-/m1/s1	CCCCCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	CTEJAJOBMJUFFB-RVXWVPLUSA-N	O-Hexanoyl-adnosine monophosphate	C16H24N5O8P	445.365		chebi:37096		kegg	C13825;	;formula	C16H24N5O8P
chebi:47888				prednisolone-16-carboxylic acid		C22H28O7	(11beta)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylic acid	11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylic acid	[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC(C(O)=O)[C@]1(O)C(=O)CO	404.45352	KDXQRWCHLWOYTA-PYQKVRMJSA-N	InChI=1S/C22H28O7/c1-20-6-5-12(24)7-11(20)3-4-13-14-8-15(19(27)28)22(29,17(26)10-23)21(14,2)9-16(25)18(13)20/h5-7,13-16,18,23,25,29H,3-4,8-10H2,1-2H3,(H,27,28)/t13-,14-,15?,16-,18+,20-,21-,22-/m0/s1		chebi:36885	chebi:77166	chebi:25384		formula	C22H28O7
chebi:119573		chebi:45727	chebi:4378		delavirdine		C22H28N6O3S	Delavirdine	(N-[2-[4-[3-(1-methylethylamino)pyridin-2-yl]piperazin-1-yl]carbonyl-1H-indol-5-yl] methanesulfonamide)	CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1	InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3	N-{2-[4-(3-Isopropylamino-pyridin-2-yl)-piperazine-1-carbonyl]-1H-indol-5-yl}-methanesulfonamide	N-[2-({4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl}carbonyl)-1H-indol-5-yl]methanesulfonamide	WHBIGIKBNXZKFE-UHFFFAOYSA-N	N-(2-(1-(3-(isopropylamino)pyridin-2-yl)piperazine-4-carbonyl)-1H-indol-5-yl)methanesulfonamide	456.56100	2-(4-(5-methanesulfonamido-1H-indol-2-ylcarbonyl)-1-piperazinyl)-N-(1-methylethyl)-3-pyridinamine	delavirdine	1-(3-((1-methylethyl)amino)-2-pyridinyl)-4-((5-((methylsulfonyl)amino)-1H-indol-2-yl)carbonyl)piperazine		chebi:46921	chebi:35358		wikipedia	Delavirdine;	;cas	136817-59-9;	;pdbechem	SPP;	;kegg	C06941	D07782;	;formula	C22H28N6O3S	456.56100;	;patent	WO9109849;	;beilstein	6356813;	;drugbank	DB00705;	;pmid	21865017	11590527	11124228	11364481	11363651	11225565	11364099	11364022	21683601	11327199	11364363	16449090	21080015	11363709;	;reaxys	6356813
chebi:59148				3-[(phenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone		(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl benzenesulfonate	CC1(C)CC(COS(=O)(=O)c2ccccc2)C(=O)O1	dihydro-5,5-dimethyl-3-[[(phenylsulfonyl)oxy]methyl]-2(3H)-furanone	WJKVLVWWXMKMBD-UHFFFAOYSA-N	3-(benzenesulfonyloxy)methyl-5,5-dimethylbutyrolactone	(5,5-dimethyl-2-oxotetrahydro-3-furanyl)methyl benzenesulfonate	InChI=1S/C13H16O5S/c1-13(2)8-10(12(14)18-13)9-17-19(15,16)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3	3-[[(phenylsulfonyl)oxy]methyl]-5,5-dimethyldihydro-2(3H)-furanone	C13H16O5S	3-[(benzenesulfonyloxy)methyl]-5,5-dimethylbutyrolactone	284.32800		chebi:83352	chebi:22950		pmid	8075361	8075360;	;formula	C13H16O5S
chebi:101018				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide		COC1=CC=C(C=C1)CN2C[C@@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)NCCN4CCCC4)O	C25H39N3O5	InChI=1S/C25H39N3O5/c1-31-21-6-4-19(5-7-21)15-28-16-20(29)17-32-18-24-23(28)9-8-22(33-24)14-25(30)26-10-13-27-11-2-3-12-27/h4-7,20,22-24,29H,2-3,8-18H2,1H3,(H,26,30)/t20-,22-,23+,24-/m0/s1	461.595	JSQZMBUYZHIIMM-XGAJZPNHSA-N				lincs	LSM-12391;	;formula	C25H39N3O5
chebi:67326				didemnimide A		C15H10N4O2	3-(1H-Imidazol-5-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione	HYVUONWSNKUQCE-UHFFFAOYSA-N	InChI=1S/C15H10N4O2/c20-14-12(9-5-17-10-4-2-1-3-8(9)10)13(15(21)19-14)11-6-16-7-18-11/h1-7,17H,(H,16,18)(H,19,20,21)	278.26550	O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]cn1				chemspider	353257;	;pmid	21348447;	;formula	C15H10N4O2
chebi:59175				bromfenac(1-)		C15H11BrNO3	InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)/p-1	[2-amino-3-(4-bromobenzoyl)phenyl]acetate	ZBPLOVFIXSTCRZ-UHFFFAOYSA-M	333.15700	2-amino-3-(4-bromobenzoyl)benzeneacetate	Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1		chebi:22726	chebi:63473	chebi:35757		beilstein	5977197;	;formula	C15H11BrNO3
chebi:107825				3-(4-chlorophenyl)-1-methyl-N-[(5-methyl-2-furanyl)methyl]-5-thieno[2,3-c]pyrazolecarboxamide		385.869	InChI=1S/C19H16ClN3O2S/c1-11-3-8-14(25-11)10-21-18(24)16-9-15-17(22-23(2)19(15)26-16)12-4-6-13(20)7-5-12/h3-9H,10H2,1-2H3,(H,21,24)	CC1=CC=C(O1)CNC(=O)C2=CC3=C(S2)N(N=C3C4=CC=C(C=C4)Cl)C	WTSCRZNUHVAQIB-UHFFFAOYSA-N	C19H16ClN3O2S				lincs	LSM-19202;	;formula	C19H16ClN3O2S
chebi:50083				3,2':4',3''-terthiophene		248.38992	c1cc(cs1)-c1csc(c1)-c1ccsc1	InChI=1S/C12H8S3/c1-3-13-6-9(1)11-5-12(15-8-11)10-2-4-14-7-10/h1-8H	FMXXRLKHSAFAQY-UHFFFAOYSA-N	C12H8S3	3,2':4',3''-terthiophene		chebi:50077		beilstein	5940297;	;formula	C12H8S3
chebi:85340				2-hydroxyoctacosanoic acid		440.74240	CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O	2-hydroxyoctacosanoic acid	FYDAGLSVOSNEBV-UHFFFAOYSA-N	InChI=1S/C28H56O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(29)28(30)31/h27,29H,2-26H2,1H3,(H,30,31)	C28H56O3		chebi:27283	chebi:10283		reaxys	13246253;	;formula	C28H56O3
chebi:15036				retinoate		C20H27O2	SHGAZHPCJJPHSC-UHFFFAOYSA-M	3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate	retinoate	CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC([O-])=O	299.42718	InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1		chebi:35757		formula	C20H27O2
chebi:106743				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		JMPHEZKYQLUQMM-JLFWUPFSSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CNC	InChI=1S/C29H47N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h13-14,16,20-23,27,30,33H,5-12,15,17-19H2,1-4H3,(H,31,34)/t20-,21+,22-,27+/m0/s1	517.702	C29H47N3O5		chebi:24995		lincs	LSM-18098;	;formula	C29H47N3O5
chebi:28576		chebi:19399	chebi:951		2,6-dihydroxycyclohexane-1-carbonyl-CoA		2,6-dihydroxycyclohexane-1-carbonyl-coenzyme A	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1O	C28H46N7O19P3S	909.68790	InChI=1S/C28H46N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-16,18,20-22,26,36-37,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14?,15?,16-,18?,20-,21-,22+,26-/m1/s1	2,6-Dihydroxycyclohexane-1-carboxyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2,6-dihydroxycyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	IDVOAQDDLQQSLO-CXCAYBSSSA-N		chebi:62618		um-bbd_compid	c0231;	;kegg	C09824;	;formula	C28H46N7O19P3S
chebi:66195				tasumatrol F		632.69530	[H][C@@]12[C@H](COC(C)=O)[C@H](C[C@H](OC(C)=O)[C@@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](O)C1=C(C)[C@@H](O)C[C@]1([C@H]2O)C(C)(C)O)OC(C)=O	InChI=1S/C33H44O12/c1-16-22(37)14-33(31(5,6)41)25(16)27(38)29(45-30(40)20-11-9-8-10-12-20)32(7)24(44-19(4)36)13-23(43-18(3)35)21(15-42-17(2)34)26(32)28(33)39/h8-12,21-24,26-29,37-39,41H,13-15H2,1-7H3/t21-,22+,23+,24+,26+,27-,28+,29+,32-,33+/m1/s1	(2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)-6,8-bis(acetyloxy)-5-[(acetyloxy)methyl]-2,4,10-trihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-9-yl benzoate	WYKZKHDIJKKRNQ-VEHPFIPQSA-N	C33H44O12		chebi:47622	chebi:36054	chebi:35681	chebi:26878		pmid	15679325;	;formula	C33H44O12;	;reaxys	10228313
chebi:92913				4-[4,4-bis(4-fluorophenyl)butyl]-N-ethyl-1-piperazinecarboxamide		NNAIYOXJNVGUOM-UHFFFAOYSA-N	C23H29F2N3O	InChI=1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29)	401.494	CCNC(=O)N1CCN(CC1)CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F				lincs	LSM-3159;	;formula	C23H29F2N3O
chebi:90232				9-(tetrahydrofuryl)adenine		205.217	InChI=1S/C9H11N5O/c10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-15-6/h4-6H,1-3H2,(H2,10,11,12)	9-(tetrahydrofuran-2-yl)-9H-purin-6-amine	6-amino-9-(tetrahydro-2-furyl)-9H-purine	SQ22536	9-(tetrahydro-2-furanyl)-9H-purin-6-amine	SQ 22536	C9H11N5O	UKHMZCMKHPHFOT-UHFFFAOYSA-N	C12=C(N=CN1C3OCCC3)C(=NC=N2)N	SQ-22536	9-(tetrahydro-2-furyl)-adenine	SQ 22,536				cas	17318-31-9;	;lincs	LSM-1656;	;pmid	11858802	6326343	11334872	26350463	1711430	10193763	1669444;	;formula	C9H11N5O;	;reaxys	534250
chebi:72543				alpha-Neup5Ac-(2->3)-beta-D-Galp6S-(1->4)-beta-D-GlcpNAc		alpha-Neu5Ac-(2->3)-beta-D-Galp6S-(1->4)-beta-D-GlcNAc	754.66600	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	Neu5Aca2-3(6S)Galb1-4GlcNAcb	C25H42N2O22S	InChI=1S/C25H42N2O22S/c1-7(30)26-13-9(32)3-25(24(39)40,48-20(13)15(34)10(33)4-28)49-21-16(35)12(6-44-50(41,42)43)46-23(18(21)37)47-19-11(5-29)45-22(38)14(17(19)36)27-8(2)31/h9-23,28-29,32-38H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,39,40)(H,41,42,43)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22+,23-,25-/m0/s1	N-acetyl-alpha-neuraminyl-(2->3)-6-O-sulfo-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	Neu5Acalpha2-3(6S)Galbeta1-4GlcNAcbeta	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	MGLYJSMNCSPPKI-SDJLXEQRSA-N	NeuAcalpha2-3[6OSO3]Galbeta1-4GlcNAcbeta		chebi:37909		pmid	19443021	25568069;	;formula	C25H42N2O22S
chebi:107180				1-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone		InChI=1S/C18H18N2O2/c1-13(21)20-18(15-6-4-3-5-7-15)12-17(19-20)14-8-10-16(22-2)11-9-14/h3-11,18H,12H2,1-2H3	C18H18N2O2	NJNSUAFGXKWRID-UHFFFAOYSA-N	CC(=O)N1C(CC(=N1)C2=CC=C(C=C2)OC)C3=CC=CC=C3	294.348		chebi:51683		lincs	LSM-18534;	;formula	C18H18N2O2
chebi:129562				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		SFUGSXPFEQWGAS-DTTPJGKXSA-N	C33H47N5O9S2	InChI=1S/C33H47N5O9S2/c1-23-18-38(24(2)21-39)33(40)29-17-26(35-48(41,42)32-20-36(4)22-34-32)10-15-30(29)47-25(3)9-7-8-16-46-31(23)19-37(5)49(43,44)28-13-11-27(45-6)12-14-28/h10-15,17,20,22-25,31,35,39H,7-9,16,18-19,21H2,1-6H3/t23-,24+,25+,31+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC	721.888		chebi:24995		lincs	LSM-41113;	;formula	C33H47N5O9S2
chebi:87744				(S)-warfarin(1-)		307.321	PJVWKTKQMONHTI-HNNXBMFYSA-M	C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)[O-]	C19H15O4	InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/p-1/t15-/m0/s1	2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate				formula	C19H15O4
chebi:112652				3-cyclohexyl-1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C23H40N6O4	InChI=1S/C23H40N6O4/c1-17-12-29(18(2)15-30)22(31)10-7-11-28-13-20(25-26-28)16-33-21(17)14-27(3)23(32)24-19-8-5-4-6-9-19/h13,17-19,21,30H,4-12,14-16H2,1-3H3,(H,24,32)/t17-,18+,21+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3CCCCC3)N=N2)[C@H](C)CO	APDMZOWNVCUUKT-WAOWUJCRSA-N	464.602		chebi:24995		lincs	LSM-24062;	;formula	C23H40N6O4
chebi:81697				4-Aminocatechol		125.12530	4-Amino-1,2-benzenediol	InChI=1S/C6H7NO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H,7H2	3,4-Dihydroxyaniline	C6H7NO2	KDHUXRBROABJBC-UHFFFAOYSA-N	Nc1ccc(O)c(O)c1				cas	13047-04-6;	;kegg	C18351;	;formula	C6H7NO2
chebi:112135				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		WEHQYIDEIBHSFW-RHGYRFJNSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CN=CC=C3	482.573	C26H34N4O5	InChI=1S/C26H34N4O5/c1-17-14-30(25(32)11-20-7-6-10-27-13-20)18(2)16-35-23-12-21(28-19(3)31)8-9-22(23)26(33)29(4)15-24(17)34-5/h6-10,12-13,17-18,24H,11,14-16H2,1-5H3,(H,28,31)/t17-,18+,24-/m0/s1		chebi:24995		lincs	LSM-23547;	;formula	C26H34N4O5
chebi:1963				guanosine 5'-[beta,gamma-methylene]triphosphate		5'-O-(hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)guanosine	C11H18N5O13P3	521.20780	GppCp	InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1	5'-Guanosyl-methylene-triphosphate	PHBDHXOBFUBCJD-KQYNXXCUSA-N	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O	5'-Guanylylmethylenediphosphonate				cas	13912-93-1;	;pdbechem	GCP;	;kegg	C06500;	;reaxys	7559723;	;formula	C11H18N5O13P3
chebi:126137				1-[(1S)-1'-acetyl-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-propanone		CCC(=O)N1CC2(CN(C2)C(=O)C)C3=C([C@H]1CO)NC4=C3C=CC(=C4)OC	C20H25N3O4	SIOVSAKWBBHVEW-MRXNPFEDSA-N	371.431	InChI=1S/C20H25N3O4/c1-4-17(26)23-11-20(9-22(10-20)12(2)25)18-14-6-5-13(27-3)7-15(14)21-19(18)16(23)8-24/h5-7,16,21,24H,4,8-11H2,1-3H3/t16-/m1/s1				lincs	LSM-37704;	;formula	C20H25N3O4
chebi:94992				LSM-6216		818.046	KDEJOJSUWQBZSP-JPTMQBSTSA-N	C[C@@H]1C[C@@H](C[C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](C=C(C1)C)CC=C)O)C)C(=C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)O)C)OC)OC	InChI=1S/C45H71NO12/c1-10-13-32-19-26(2)18-27(3)20-33(54-7)24-40-39(56-9)22-29(5)45(53,58-40)42(50)43(51)46-17-12-11-14-34(46)44(52)57-41(30(6)36(48)25-37(32)49)28(4)21-31-15-16-35(47)38(23-31)55-8/h10,19,21,27,29-36,38-41,47-48,53H,1,11-18,20,22-25H2,2-9H3/t27-,29+,30+,31-,32+,33-,34-,35+,36-,38+,39-,40+,41+,45+/m0/s1	C45H71NO12		chebi:24995	chebi:25106		lincs	LSM-6216;	;formula	C45H71NO12
chebi:83848				N-tetracosadienoylsphingosine		Ceramide d18:1/24:2	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC([*])=O	C42H79NO3	646.0816	N-tetracosadienoylsphing-4-enine	C24:2 Ceramide	N-(tetracosadienoyl)-sphing-4-enine		chebi:52639		formula	C42H79NO3
chebi:96824				3-cyclohexyl-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C23H40N6O4	InChI=1S/C23H40N6O4/c1-17-12-29(18(2)15-30)22(31)10-7-11-28-13-20(25-26-28)16-33-21(17)14-27(3)23(32)24-19-8-5-4-6-9-19/h13,17-19,21,30H,4-12,14-16H2,1-3H3,(H,24,32)/t17-,18+,21-/m0/s1	APDMZOWNVCUUKT-UEXGIBASSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3CCCCC3)N=N2)[C@H](C)CO	464.602		chebi:24995		lincs	LSM-8203;	;formula	C23H40N6O4
chebi:108057				2-[4-(4-chlorophenyl)-2-thiazolyl]ethanethioamide		C1=CC(=CC=C1C2=CSC(=N2)CC(=S)N)Cl	268.788	C11H9ClN2S2	InChI=1S/C11H9ClN2S2/c12-8-3-1-7(2-4-8)9-6-16-11(14-9)5-10(13)15/h1-4,6H,5H2,(H2,13,15)	XVCRXJQJSLVXCU-UHFFFAOYSA-N				lincs	LSM-19434;	;formula	C11H9ClN2S2
chebi:126799				1-[(1S,2aR,8bR)-4-(4-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone		InChI=1S/C19H19FN2O4S/c1-12(24)22-17-10-21(27(25,26)14-8-6-13(20)7-9-14)16-5-3-2-4-15(16)19(17)18(22)11-23/h2-9,17-19,23H,10-11H2,1H3/t17-,18+,19+/m0/s1	390.430	KXLUOHYQIRXECE-IPMKNSEASA-N	CC(=O)N1[C@H]2CN(C3=CC=CC=C3[C@H]2[C@H]1CO)S(=O)(=O)C4=CC=C(C=C4)F	C19H19FN2O4S				lincs	LSM-38362;	;formula	C19H19FN2O4S
chebi:3112		chebi:251063		biperiden		biperiden	alpha-bicyclo[2.2.1]hept-5-en-2-yl-alpha-phenyl-1-piperidinepropanol	biperidene	C21H29NO	1-(bicyclo[2.2.1]hept-5-en-2-yl)-1-phenyl-3-(piperidin-1-yl)propan-1-ol	YSXKPIUOCJLQIE-UHFFFAOYSA-N	1-Bicyclo[2.2.1]hept-5-en-2-yl-1-phenyl-3-piperidin-1-yl-propan-1-ol	311.46110	biperideno	InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2	alpha-5-norbornen-2-yl-alpha-phenyl-1-piperidinepropanol	biperidenum	OC(CCN1CCCCC1)(C1CC2CC1C=C2)c1ccccc1		chebi:26878		wikipedia	Biperiden;	;cas	514-65-8;	;lincs	LSM-1235;	;kegg	D00779	C07941;	;formula	C21H29NO	311.46110;	;drugbank	DB00810;	;beilstein	290038;	;patent	US2789110;	;pmid	2579237	12873507
chebi:128740				LSM-40294		C23H24FN3O3	PXSSOCWCVDYTEO-VWPQPMDRSA-N	409.454	InChI=1S/C23H24FN3O3/c1-2-3-15-4-6-16(7-5-15)22-19-12-26(13-21(29)27(19)20(22)14-28)23(30)25-18-10-8-17(24)9-11-18/h2-11,19-20,22,28H,12-14H2,1H3,(H,25,30)/t19-,20+,22-/m0/s1	CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F				lincs	LSM-40294;	;formula	C23H24FN3O3
chebi:73435				Asp-Leu-Val-Ser		CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(O)=O	D-L-V-S	C18H32N4O8	L-Asp-L-Leu-L-Val-L-Ser	InChI=1S/C18H32N4O8/c1-8(2)5-11(20-15(26)10(19)6-13(24)25)16(27)22-14(9(3)4)17(28)21-12(7-23)18(29)30/h8-12,14,23H,5-7,19H2,1-4H3,(H,20,26)(H,21,28)(H,22,27)(H,24,25)(H,29,30)/t10-,11-,12-,14-/m0/s1	L-alpha-aspartyl-L-leucyl-L-valyl-L-serine	aspartylleucylvalylserine	CZECQDPEMSVPDH-MNXVOIDGSA-N	DLVS	432.46870		chebi:48030		formula	C18H32N4O8
chebi:113332				2-fluoro-N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3F)N=N2)[C@H](C)CO	JYOVEVCXPRGJRX-MBOZVWFJSA-N	C22H32FN5O5S	497.585	InChI=1S/C22H32FN5O5S/c1-16-11-28(17(2)14-29)22(30)9-6-10-27-12-18(24-25-27)15-33-20(16)13-26(3)34(31,32)21-8-5-4-7-19(21)23/h4-5,7-8,12,16-17,20,29H,6,9-11,13-15H2,1-3H3/t16-,17-,20-/m1/s1		chebi:24995		lincs	LSM-24743;	;formula	C22H32FN5O5S
chebi:58633				L-homoserine lactone(1+)		[NH3+][C@H]1CCOC1=O	L-homoserine lactone	InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1/t3-/m0/s1	102.11180	C4H8NO2	(3S)-2-oxotetrahydrofuran-3-aminium	QJPWUUJVYOJNMH-VKHMYHEASA-O				formula	C4H8NO2
chebi:114976				N-(4-methylphenyl)-6-(1-pyrazolyl)-3-pyridinecarboxamide		C16H14N4O	IEVSRXSQYJJTAY-UHFFFAOYSA-N	CC1=CC=C(C=C1)NC(=O)C2=CN=C(C=C2)N3C=CC=N3	278.309	InChI=1S/C16H14N4O/c1-12-3-6-14(7-4-12)19-16(21)13-5-8-15(17-11-13)20-10-2-9-18-20/h2-11H,1H3,(H,19,21)				lincs	LSM-26438;	;formula	C16H14N4O
chebi:15520		chebi:8938	chebi:14048	chebi:22023	chebi:23460	chebi:14049		cyclohexa-1,5-diene-1-carbonyl-CoA		cyclohex-1,5-dienecarbonyl-CoA	Cyclohex-1,5-diene-1-carboxyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1	IHXBZDHPKCDGKN-TYHXJLICSA-N	cyclohexa-1,5-diene-1-carbonyl-coenzymeA	InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1	C28H42N7O17P3S	cyclohex-1,5-dienecarboxyl-CoA	cyclohex-1,5-diene-1-carbonyl-CoA	Cyclohexa-1,5-dienecarbonyl-CoA	873.65734	Cyclohexa-1,5-diene-1-carbonyl-CoA	S-1,5-Cyclohexadiene-1-carboxylate coenzymeA		chebi:19573		cas	148471-94-7;	;um-bbd_compid	c0212;	;kegg	C06322;	;formula	C28H42N7O17P3S
chebi:53259				poly(ethylene terephthalate) macromolecule		Ethylene terephthalate polymer	Polyethylene terephthalate film	Polyethylene terephthalate	Pegoterato	Ethylene terephthalate oligomer	Poly(oxy-1,2-ethanediyloxycarbonyl-1,4-phenylenecarbonyl)	Terephtahlic acid-ethylene glycol polyester	Poly(ethylene terephthalate)	polyethylene terephthalate	poly(oxyethyleneoxyterephthaloyl)	Lavsan	poly(ethylene terephthalate)	polyethyleneterephthalate	(C12H14O5)n	PETE	Pegoteratum	Poly(oxyethyleneoxyterephthaloyl)	Poly(ethylene terephthalate) glycol				beilstein	9473797	8611129	8193603;	;cas	25038-59-9;	;formula	(C12H14O5)n
chebi:16260		chebi:11631	chebi:1225	chebi:19726		2-nitrophenol		2-Nitrophenol	IQUPABOKLQSFBK-UHFFFAOYSA-N	2-hydroxynitrobenzene	Oc1ccccc1[N+]([O-])=O	C6H5NO3	139.10880	o-hydroxynitrobenzene	2-nitrophenol	InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H	o-nitrophenol		chebi:86421		cas	88-75-5;	;kegg	C01988;	;gmelin	101867;	;formula	C6H5NO3;	;beilstein	775403;	;reaxys	775403;	;pmid	24347320	23796307;	;metacyc	CPD-258
chebi:68577				4-aminonicotinic acid		138.12400	Nc1ccncc1C(O)=O	4-aminopyridine-3-carboxylic acid	C6H6N2O2	InChI=1S/C6H6N2O2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H2,7,8)(H,9,10)	IASBMUIXBJNMDW-UHFFFAOYSA-N		chebi:73130		cas	609-70-1;	;pmid	22770225;	;formula	C6H6N2O2;	;reaxys	383676
chebi:3252				C-1027 Chromophore		844.260	C-1027	C-1027 Chromophore	COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[C@H]1COC(=O)C[C@H](N)c2cc(O)c(O[C@@H]3C#C\\C=C1/C#CC1=CC=C[C@]31OC1OC(C)(C)C(C(O)C1O)N(C)C)c(Cl)c2	InChI=1S/C43H42ClN3O13/c1-21-39(52)46-34-26(17-25(54-6)18-30(34)56-21)40(53)57-31-20-55-33(49)19-28(45)23-15-27(44)37(29(48)16-23)58-32-11-7-9-22(31)12-13-24-10-8-14-43(24,32)60-41-36(51)35(50)38(47(4)5)42(2,3)59-41/h8-10,14-18,28,31-32,35-36,38,41,48,50-51H,1,19-20,45H2,2-6H3,(H,46,52)/b22-9+/t28-,31-,32+,35?,36?,38?,41?,43+/m0/s1	DGGZCXUXASNDAC-VXNBTGQKSA-N	C43H42ClN3O13		chebi:25106		kegg	C11438;	;formula	C43H42ClN3O13
chebi:125654				3-(5-hydroxy-1H-indol-3-yl)propanoic acid		YZIYXJVRBIAHGN-UHFFFAOYSA-N	C11H11NO3	205.210	InChI=1S/C11H11NO3/c13-8-2-3-10-9(5-8)7(6-12-10)1-4-11(14)15/h2-3,5-6,12-13H,1,4H2,(H,14,15)	C1=CC2=C(C=C1O)C(=CN2)CCC(=O)O		chebi:46867		lincs	LSM-37215;	;formula	C11H11NO3
chebi:94284				4-(2,4,5-tripyridin-4-yl-3-thiophenyl)pyridine		C1=CN=CC=C1C2=C(SC(=C2C3=CC=NC=C3)C4=CC=NC=C4)C5=CC=NC=C5	USWLOKMMUTWFMD-UHFFFAOYSA-N	C24H16N4S	InChI=1S/C24H16N4S/c1-9-25-10-2-17(1)21-22(18-3-11-26-12-4-18)24(20-7-15-28-16-8-20)29-23(21)19-5-13-27-14-6-19/h1-16H	392.478				lincs	LSM-4911;	;formula	C24H16N4S
chebi:33272				ketimine		ketimine	ketimines		chebi:24783		
chebi:77601				(3S,5R)-fluvastatin(1-)		C24H25FNO4	(-)-(3S,5R)-fluvastatin(1-)	CC(C)n1c(\\C=C\\[C@H](O)C[C@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12	410.45860	InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/p-1/b12-11+/t18-,19-/m0/s1	(-)-fluvastatin(1-)	(3S,5R,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate	(3S,5R)-(-)-fluvastatin(1-)	FJLGEFLZQAZZCD-JUFISIKESA-M		chebi:35757		formula	C24H25FNO4
chebi:38596				pyrazolide		C3H3N2	pyrazolide				formula	C3H3N2
chebi:27961		chebi:35814	chebi:561	chebi:41535	chebi:18956	chebi:23242		1,8-cineole		Zineol	cajeputol	InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+	1,8-epoxy-p-menthane	eucalyptol	cineole	C[C@@]12CC[C@@H](CC1)C(C)(C)O2	1,8-cineole	154.24932	1,8-Cineole	C10H18O	1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE	WEEGYLXZBRQIMU-WAAGHKOSSA-N	1,8-oxido-p-menthane	1,8-Cineol	1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane		chebi:23243		wikipedia	Eucalyptol;	;cas	470-82-6;	;pdbechem	CNL;	;kegg	C09844	D04115;	;formula	C10H18O;	;gmelin	131076;	;beilstein	105109	5239941;	;drugbank	DB03852;	;knapsack	C00000136
chebi:115354				N-[(4R,7R,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CNOFTFCPQVHJBJ-MPCDZSKCSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C	InChI=1S/C28H36FN3O5/c1-6-9-26(33)30-20-12-13-24-22(14-20)27(34)31(4)16-25(36-5)18(2)15-32(19(3)17-37-24)28(35)21-10-7-8-11-23(21)29/h7-8,10-14,18-19,25H,6,9,15-17H2,1-5H3,(H,30,33)/t18-,19-,25-/m1/s1	C28H36FN3O5	513.602		chebi:24995		lincs	LSM-26811;	;formula	C28H36FN3O5
chebi:117534				2-[(1R,3S,4aR,9aS)-6-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)O	FNDPGVQZUOXHHT-GYBPZWCXSA-N	427.405	InChI=1S/C22H21NO8/c24-9-19-21-15(7-13(30-19)8-20(25)26)14-6-12(2-4-16(14)31-21)23-22(27)11-1-3-17-18(5-11)29-10-28-17/h1-6,13,15,19,21,24H,7-10H2,(H,23,27)(H,25,26)/t13-,15+,19+,21-/m0/s1	C22H21NO8				lincs	LSM-28983;	;formula	C22H21NO8
chebi:84050				trabectedin		Ect 743	ET743	COc1cc2c(CCN[C@]22CS[C@H]3[C@H]4[C@@H]5N(C)[C@@H](Cc6cc(C)c(OC)c(O)c56)[C@H](O)N4[C@@H](COC2=O)c2c4OCOc4c(C)c(OC(C)=O)c32)cc1O	Ecteinascidin 743	761.83700	ET-743	Ecteinascidin	PKVRCIRHQMSYJX-AIFWHQITSA-N	C39H43N3O11S	(6R,6aR,7R,13S,14S,16R,20R)-6',8,14-trihydroxy-7',9-dimethoxy-4,10,23-trimethyl-19-oxo-3',4',6,7,12,13,14,16-octahydro-2'H,6aH-spiro[7,13-epimino-6,16-(epithiopropanooxymethano)[1,3]dioxolo[7,8]isoquinolino[3,2-b][3]benzazocine-20,1'-isoquinolin]-5-yl acetate	InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1	Yondelis	trabectedin		chebi:73080	chebi:25000	chebi:47622	chebi:16385		wikipedia	Trabectedin;	;kegg	D06199	C16875;	;hmdb	HMDB15609;	;formula	C39H43N3O11S;	;cas	114899-77-3;	;drugbank	DB05109;	;pmid	25048043	25263179	24844217	24755886	24692579	25100135	24982387	25048044	24696229	24941346	24662672	24707261	24756367	25050069	25076252	23149213	24917554	25479910	24001124	21499557	21403840	24803896	25273374	24277455	25209722;	;reaxys	7617615
chebi:117682				4-(dimethylamino)-N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		MTZUJVYQNWSRMQ-GGLGADRISA-N	InChI=1S/C29H50N4O7S/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-41(7,37)38)13-14-26(25)40-23(3)11-8-9-16-39-27(21)19-32(6)28(35)12-10-15-31(4)5/h13-14,17,21-23,27,30,34H,8-12,15-16,18-20H2,1-7H3/t21-,22+,23+,27+/m1/s1	C29H50N4O7S	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	598.797		chebi:24995		lincs	LSM-29131;	;formula	C29H50N4O7S
chebi:90399				primuline		475.543	C21H14N3NaO3S3	direct yellow 59	Sodium 2'-(4-aminophenyl)-6-methyl(2,6'-bibenzothiazole)-7-sulphonate	C1(C2=NC3=C(S2)C(=C(C=C3)C)S([O-])(=O)=O)=CC=4SC(C=5C=CC(=CC5)N)=NC4C=C1.[Na+]	RSRNHSYYBLEMOI-UHFFFAOYSA-M	sodium 2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonate	C.I. Direct Yellow 59, monosodium salt	NSC143368	C.I. 49000	NSC 143368	InChI=1S/C21H15N3O3S3.Na/c1-11-2-8-16-18(19(11)30(25,26)27)29-21(24-16)13-5-9-15-17(10-13)28-20(23-15)12-3-6-14(22)7-4-12;/h2-10H,22H2,1H3,(H,25,26,27);/q;+1/p-1				cas	10360-31-3;	;wikipedia	Primuline;	;reaxys	23566367;	;formula	C21H14N3NaO3S3;	;pmid	26039060
chebi:16104		chebi:19921	chebi:19922	chebi:1422		3-(2-hydroxyphenyl)propanoic acid		3-(2-hydroxyphenyl)propanoic acid	3-(o-hydroxyphenyl) propionic acid	CJBDUOMQLFKVQC-UHFFFAOYSA-N	InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)	melilotic acid	o-Hydroxyphenylpropionic acid	C9H10O3	3-(2-Hydroxyphenyl)propionic acid	3-(2-hydroxyphenyl)propionic acid	OC(=O)CCc1ccccc1O	2-hydroxybenzenepropanoic acid	166.17390		chebi:25384		pmid	14243380	4192639	7839702	14269315	7483862;	;cas	495-78-3;	;kegg	C01198;	;formula	C9H10O3;	;um-bbd_compid	c0398;	;beilstein	1681601;	;reaxys	1681601;	;knapsack	C00002756;	;metacyc	MELILOTATE
chebi:63840				5'-hydroxyomeprazole		C17H19N3O4S	5-Methoxy-2-(((4-methoxy-3-methyl-5-hydroxymethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazole	361.41500	Hydroxyomeprazole	InChI=1S/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)	COc1ccc2[nH]c(nc2c1)S(=O)Cc1ncc(CO)c(OC)c1C	CMZHQFXXAAIBKE-UHFFFAOYSA-N	(4-methoxy-6-{[(5-methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl}-5-methylpyridin-3-yl)methanol		chebi:35618		cas	92340-57-3;	;pmid	8550990	9916309	21546194	19166730	7781266;	;formula	C17H19N3O4S;	;reaxys	8439890
chebi:124460				N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C22H35N3O5S	InChI=1S/C22H35N3O5S/c1-15-11-25(16(2)14-26)22(27)10-18-9-19(23-31(4,28)29)7-8-20(18)30-21(15)13-24(3)12-17-5-6-17/h7-9,15-17,21,23,26H,5-6,10-14H2,1-4H3/t15-,16+,21-/m0/s1	LKTOUOMEFKMKTF-MRUHUIDDSA-N	453.597	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3CC3)[C@H](C)CO		chebi:35358		lincs	LSM-35902;	;formula	C22H35N3O5S
chebi:99549				1-(2-fluorophenyl)-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		HTKHLCDDEOIAQO-OSWQYVSFSA-N	InChI=1S/C27H37FN4O4/c1-6-13-32-15-18(2)25(35-5)16-31(4)26(33)21-14-20(11-12-24(21)36-17-19(32)3)29-27(34)30-23-10-8-7-9-22(23)28/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H2,29,30,34)/t18-,19+,25+/m0/s1	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)OC[C@H]1C)C)OC)C	500.607	C27H37FN4O4		chebi:24995		lincs	LSM-10928;	;formula	C27H37FN4O4
chebi:77415				tetratriacontan-1-ol		tetratriacontanol	494.91900	Sapiol	geddyl alcohol	1-Tetratriacontanol	Tetratriacontyl alcohol	n-tetratriacontanol	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	OULAJFUGPPVRBK-UHFFFAOYSA-N	C34H70O	InChI=1S/C34H70O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35/h35H,2-34H2,1H3	tetratriacontan-1-ol		chebi:77396		pmid	23451497;	;hmdb	HMDB33177;	;formula	C34H70O;	;lipid_maps_instance	LMFA05000459;	;cas	28484-70-0;	;patent	US5663156;	;reaxys	1798829;	;metacyc	CPD-7876
chebi:26347				prostanoid		prostanoid	prostanoids		chebi:23899		formula	
chebi:96154				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C24H37N5O3/c1-18-8-5-6-9-21(18)14-27(4)15-23-19(2)13-28(20(3)16-30)24(31)10-7-11-29-22(17-32-23)12-25-26-29/h5-6,8-9,12,19-20,23,30H,7,10-11,13-17H2,1-4H3/t19-,20-,23+/m1/s1	UFUZIZHGCRPPRZ-VIZSFHNOSA-N	C24H37N5O3	443.583	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3C)[C@H](C)CO		chebi:24995		lincs	LSM-7533;	;formula	C24H37N5O3
chebi:31820				Meprylcaine hydrochloride		C14H21NO2.HCl	Oracaine (TN)	Meprylcaine hydrochloride				cas	956-03-6;	;kegg	D01417;	;formula	C14H21NO2.HCl
chebi:111362				1-(5-isoquinolinylmethyl)-4-[(3-methoxyphenyl)methyl]-4-piperidinecarboxylic acid ethyl ester		418.529	CCOC(=O)C1(CCN(CC1)CC2=CC=CC3=C2C=CN=C3)CC4=CC(=CC=C4)OC	InChI=1S/C26H30N2O3/c1-3-31-25(29)26(17-20-6-4-9-23(16-20)30-2)11-14-28(15-12-26)19-22-8-5-7-21-18-27-13-10-24(21)22/h4-10,13,16,18H,3,11-12,14-15,17,19H2,1-2H3	C26H30N2O3	IPPZMTWLYBHXSZ-UHFFFAOYSA-N				lincs	LSM-22818;	;formula	C26H30N2O3
chebi:115343				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		DFOOTVJERHUVDB-ZYLNGJIFSA-N	C27H34N4O5S2	558.716	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4	InChI=1S/C27H34N4O5S2/c1-19-15-31(17-26-28-12-13-37-26)20(2)18-36-24-14-21(29-38(33,34)22-8-6-5-7-9-22)10-11-23(24)27(32)30(3)16-25(19)35-4/h5-14,19-20,25,29H,15-18H2,1-4H3/t19-,20-,25+/m0/s1		chebi:24995		lincs	LSM-26800;	;formula	C27H34N4O5S2
chebi:125740				(6R,7S,8S)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		339.228	InChI=1S/C15H19BrN2O2/c1-2-17-7-12-15(10-3-5-11(16)6-4-10)13(9-19)18(12)14(20)8-17/h3-6,12-13,15,19H,2,7-9H2,1H3/t12-,13+,15-/m0/s1	CCN1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br	YPNLXOUGQFNUKR-GUTXKFCHSA-N	C15H19BrN2O2				lincs	LSM-37309;	;formula	C15H19BrN2O2
chebi:127127				1-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3	InChI=1S/C33H56N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h15-16,18,23-27,31,38H,7-14,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25-,26+,31+/m0/s1	C33H56N4O5	LVWPDIFFHCBIRV-PZTYDPALSA-N	588.823		chebi:24995		lincs	LSM-38689;	;formula	C33H56N4O5
chebi:43413				(5S)-N-[(trans-4-carbamimidoylcyclohexyl)methyl]-2-(2,2-diphenylethyl)-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide		HKVVMQTWGPLJEV-CVJWPJSTSA-N	2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO [1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE	[H]\\N=C(/N([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])N([H])C(=O)[C@]2([H])C([H])=C(C([H])([H])[H])C([H])([H])n3n2c(=O)n(c3=O)C([H])([H])C([H])(c2c([H])c([H])c([H])c([H])c2[H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H]	528.64548	(5S)-N-[(trans-4-carbamimidoylcyclohexyl)methyl]-2-(2,2-diphenylethyl)-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide	InChI=1S/C30H36N6O3/c1-20-16-26(28(37)33-17-21-12-14-24(15-13-21)27(31)32)36-30(39)34(29(38)35(36)18-20)19-25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-11,16,21,24-26H,12-15,17-19H2,1H3,(H3,31,32)(H,33,37)/t21-,24-,26-/m0/s1	C30H36N6O3		chebi:29347		pdbechem	IH2;	;formula	C30H36N6O3
chebi:117606				4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		CWMFJYTZROJEEY-OODISRMCSA-N	622.720	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	C32H45F3N4O5	InChI=1S/C32H45F3N4O5/c1-22-18-39(23(2)21-40)31(42)27-17-26(37-30(41)10-13-32(33,34)35)8-9-28(27)44-24(3)7-5-6-16-43-29(22)20-38(4)19-25-11-14-36-15-12-25/h8-9,11-12,14-15,17,22-24,29,40H,5-7,10,13,16,18-21H2,1-4H3,(H,37,41)/t22-,23-,24+,29-/m0/s1		chebi:24995		lincs	LSM-29055;	;formula	C32H45F3N4O5
chebi:59741				Weinreb amide		C3H6NO2R	88.08520	CON(C)C([*])=O	Weinreb amides		chebi:29347		formula	C3H6NO2R
chebi:32760				L-tyrosinate(1-)		OUYCCCASQSFEME-QMMMGPOBSA-M	N[C@@H](Cc1ccc(O)cc1)C([O-])=O	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1/t8-/m0/s1	C9H10NO3	L-tyrosinate(1-)	(2S)-2-amino-3-(4-hydroxyphenyl)propanoate	L-tyrosine monoanion	L-tyrosine anion	hydrogen L-tyrosinate	180.18064		chebi:32784	chebi:59814		beilstein	4784244;	;gmelin	329373;	;reaxys	4784244;	;formula	C9H10NO3
chebi:85495				4-hydroxy-6-(16-hydroxy-2-oxohexadecyl)pyran-2-one		4-hydroxy-6-(16-hydroxy-2-oxohexadecyl)pyran-2-one	OCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1	4-hydroxy-6-(16-hydroxy-2-oxohexadecyl)-2H-pyran-2-one	InChI=1S/C21H34O5/c22-14-12-10-8-6-4-2-1-3-5-7-9-11-13-18(23)15-20-16-19(24)17-21(25)26-20/h16-17,22,24H,1-15H2	15-hydroxypentadecanoyl tetraketide pyrone	OUZOXXPHNGORMA-UHFFFAOYSA-N	366.49170	C21H34O5		chebi:85511	chebi:15734		reaxys	10206337;	;formula	C21H34O5;	;pmid	15984864
chebi:104346				2-fluoro-N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		FSOYZNCORKLRQF-MFEFFIJZSA-N	InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-12-18(27-24(30)19-8-6-7-9-21(19)26)10-11-20(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23-/m0/s1	457.539	C25H32FN3O4	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-15711;	;formula	C25H32FN3O4
chebi:34825				Luliconazole		InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1	Clc1ccc([C@@H]2CS\\C(S2)=C(\\C#N)n2ccnc2)c(Cl)c1	354.280	Luliconazole	YTAOBBFIOAEMLL-REQDGWNSSA-N	C14H9Cl2N3S2		chebi:23697		cas	187164-19-8;	;kegg	D01980	C13478;	;formula	C14H9Cl2N3S2
chebi:57532				8-amino-7-oxononanoic acid zwitterion		8-azaniumyl-7-oxononanoate	CC([NH3+])C(=O)CCCCCC([O-])=O	8-amino-7-oxononanoate	187.23620	GUAHPAJOXVYFON-UHFFFAOYSA-N	InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)	8-ammonio-7-oxononanoate	C9H17NO3				formula	C9H17NO3
chebi:8430				procaine		beta-(diethylamino)ethyl p-aminobenzoate	4-aminobenzoic acid 2-diethylaminoethyl ester	procaina	Procaine	procaine	236.31010	Vitamin H3	procainum	2-(diethylamino)ethyl 4-aminobenzoate	CCN(CC)CCOC(=O)c1ccc(N)cc1	2-Diethylaminoethyl p-aminobenzoate	InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3	beta-(diethylamino)ethyl 4-aminobenzoate	C13H20N2O2	MFDFERRIHVXMIY-UHFFFAOYSA-N	p-Aminobenzoic acid 2-diethylaminoethyl ester	novocaine		chebi:36054		wikipedia	Procaine;	;beilstein	913480;	;lincs	LSM-5396;	;kegg	C07375	D08422;	;hmdb	HMDB14859;	;formula	C13H20N2O2;	;cas	59-46-1;	;drugbank	DB00721;	;pmid	23254173	19669330	23600203	23718080	19885602	12941824	23962059	24005047	15687733	6784593;	;reaxys	913480
chebi:64107				8-bromo-3',5'-cyclic GMP(1-)		8-bromoguanosine 3',5'-cyclic phosphate anion	8-bromoguanosine 3',5'-cyclic phosphate	423.09300	8-bromoguanosine 3',5'-cyclic phosphate(1-)	8-bromoguanosine 3',5'-phosphate	YUFCOOWNNHGGOD-UMMCILCDSA-M	Nc1nc2n([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1	C10H10BrN5O7P	InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/p-1/t2-,4-,5-,8-/m1/s1				reaxys	8170644;	;formula	C10H10BrN5O7P
chebi:115922				2-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C	393.478	C20H31N3O5	InChI=1S/C20H31N3O5/c1-13-9-21-14(2)11-28-17-8-15(22-19(24)12-26-4)6-7-16(17)20(25)23(3)10-18(13)27-5/h6-8,13-14,18,21H,9-12H2,1-5H3,(H,22,24)/t13-,14+,18+/m0/s1	IZVZICFLHPWRDR-PMUMKWKESA-N		chebi:24995		lincs	LSM-27379;	;formula	C20H31N3O5
chebi:98777				(2S,3S,4S)-1-[cyclopentyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		284.354	RUNWFOIXOHBRTB-OAGGEKHMSA-N	InChI=1S/C17H20N2O2/c18-10-14-16(12-6-2-1-3-7-12)15(11-20)19(14)17(21)13-8-4-5-9-13/h1-3,6-7,13-16,20H,4-5,8-9,11H2/t14-,15-,16+/m1/s1	C17H20N2O2	C1CCC(C1)C(=O)N2[C@@H]([C@H]([C@H]2C#N)C3=CC=CC=C3)CO				lincs	LSM-10156;	;formula	C17H20N2O2
chebi:119184				LSM-30633		ULIRFODWPVJJJM-SGQNLQFHSA-N	InChI=1S/C33H37N3O4/c1-22-18-36(23(2)20-37)33(39)31-30(27-16-10-11-17-28(27)35(31)4)26-15-9-8-14-25(26)21-40-29(22)19-34(3)32(38)24-12-6-5-7-13-24/h5-17,22-23,29,37H,18-21H2,1-4H3/t22-,23-,29+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	539.666	C33H37N3O4		chebi:46867		lincs	LSM-30633;	;formula	C33H37N3O4
chebi:108937				N-(3-methoxyphenyl)-2-(3-methoxypropyl)-1,3-dioxo-5-isoindolecarboxamide		HHBVZZKJEUFGTL-UHFFFAOYSA-N	InChI=1S/C20H20N2O5/c1-26-10-4-9-22-19(24)16-8-7-13(11-17(16)20(22)25)18(23)21-14-5-3-6-15(12-14)27-2/h3,5-8,11-12H,4,9-10H2,1-2H3,(H,21,23)	C20H20N2O5	368.384	COCCCN1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)NC3=CC(=CC=C3)OC				lincs	LSM-20335;	;formula	C20H20N2O5
chebi:39219				avermectin acaricide		avermectin acaricides		chebi:39218	chebi:39220		formula	
chebi:101157				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C24H31N5O5	469.534	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=NC=CN=C3	InChI=1S/C24H31N5O5/c1-15-12-29(24(32)20-11-25-8-9-26-20)16(2)14-34-21-7-6-18(27-17(3)30)10-19(21)23(31)28(4)13-22(15)33-5/h6-11,15-16,22H,12-14H2,1-5H3,(H,27,30)/t15-,16-,22-/m1/s1	PQYPJTAQDSWLTB-XCGNWRKASA-N		chebi:24995		lincs	LSM-12526;	;formula	C24H31N5O5
chebi:52292				texas red-X		DY-590	5-{[(5-carboxypentyl)amino]sulfonyl}-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate	TR-X	InChI=1S/C37H41N3O8S2/c41-32(42)12-2-1-3-15-38-49(43,44)25-13-14-26(31(22-25)50(45,46)47)33-29-20-23-8-4-16-39-18-6-10-27(34(23)39)36(29)48-37-28-11-7-19-40-17-5-9-24(35(28)40)21-30(33)37/h13-14,20-22,38H,1-12,15-19H2,(H-,41,42,45,46,47)	QOFZZTBWWJNFCA-UHFFFAOYSA-N	719.86700	C37H41N3O8S2	OC(=O)CCCCCNS(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34				formula	C37H41N3O8S2
chebi:73818				Arg-Phe		321.37480	InChI=1S/C15H23N5O3/c16-11(7-4-8-19-15(17)18)13(21)20-12(14(22)23)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H,20,21)(H,22,23)(H4,17,18,19)/t11-,12-/m0/s1	RF	L-Arg-L-Phe	Arginyl-Phenylalanine	C15H23N5O3	L-arginyl-L-phenylalanine	PQBHGSGQZSOLIR-RYUDHWBXSA-N	N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O	arginylphenylalanine		chebi:46761		cas	2047-13-4;	;hmdb	HMDB28716;	;reaxys	2777024;	;formula	C15H23N5O3;	;pmid	22945436
chebi:81983				Cloxyfonac-sodium		KJBSWAMTBIEBMP-UHFFFAOYSA-M	[Na+].OCc1cc(Cl)ccc1OCC([O-])=O	C9H8ClNaO4	InChI=1S/C9H9ClO4.Na/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13;/h1-3,11H,4-5H2,(H,12,13);/q;+1/p-1	238.60000				cas	32791-87-0;	;kegg	C18819;	;formula	C9H8ClNaO4
chebi:15515		chebi:22735	chebi:13883	chebi:13882	chebi:8952		benzoyl-CoA		benzoyl-S-coenzyme A	benzoyl-coenzyme A	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1	3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(benzoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)	VEVJTUNLALKRNO-TYHXJLICSA-N	Benzoyl-CoA	InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1	C28H40N7O17P3S	S-benzoyl-coenzyme A	871.64146	S-Benzoate coenzyme A		chebi:22736		um-bbd_compid	c0119;	;kegg	C00512;	;hmdb	HMDB02252;	;formula	C28H40N7O17P3S;	;cas	6756-74-7;	;pmid	2753161	12511484	20578740	8352646	3102706	10766750	1555579	15458418	15812036	10903310	15916608	8661934	9746358	9297469	11827519	5534109;	;reaxys	78297
chebi:949				2,6-Dichlorothiobenzamide		2,6-Dichlorothiobenzamide	NC(=S)c1c(Cl)cccc1Cl	KGKGSIUWJCAFPX-UHFFFAOYSA-N	Chlorthiamid	206.094	InChI=1S/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)	C7H5Cl2NS		chebi:23697		cas	1918-13-4;	;kegg	C11041;	;formula	C7H5Cl2NS
chebi:103021				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclopentylacetamide		InChI=1S/C20H28N2O6S/c1-29(25,26)22-13-6-7-17-15(8-13)16-9-14(27-18(11-23)20(16)28-17)10-19(24)21-12-4-2-3-5-12/h6-8,12,14,16,18,20,22-23H,2-5,9-11H2,1H3,(H,21,24)/t14-,16+,18+,20-/m0/s1	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NC4CCCC4	424.513	BEWGTMHICYCEOA-UQWBFEFOSA-N	C20H28N2O6S		chebi:35358		lincs	LSM-14367;	;formula	C20H28N2O6S
chebi:16703		chebi:18524	chebi:18522	chebi:10369	chebi:18525	chebi:18523	chebi:171	chebi:10848	chebi:19387	chebi:18527	chebi:18526	chebi:10847	chebi:22762		(2->6)-beta-D-fructan		(2,6-beta-D-Fructosyl)n+1	(2->6)-beta-D-fructofuranan	(C6H10O5)nC12H22O11	Polyfructose	(2,6-beta-D-Fructosyl)n	Levan n	2,6-beta-D-Fructan	beta-D-Levan	Levan	beta-D-Fructan	(2,6-beta-D-fructosyl)n		chebi:28796		wikipedia	Levan_polysaccharide;	;cas	9013-95-0;	;kegg	C06215;	;formula	(C6H10O5)nC12H22O11;	;beilstein	8194713;	;reaxys	8194713;	;pmid	24274530	24299864
chebi:111991				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C24H39N3O6S/c1-17-13-27(14-19-8-10-32-11-9-19)18(2)16-33-22-7-6-20(25-34(5,29)30)12-21(22)24(28)26(3)15-23(17)31-4/h6-7,12,17-19,23,25H,8-11,13-16H2,1-5H3/t17-,18+,23+/m0/s1	497.650	PYPATSURXBWVGX-YZZKKUAISA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCOCC3	C24H39N3O6S		chebi:24995		lincs	LSM-23404;	;formula	C24H39N3O6S
chebi:9394				Tamaulipin A		C\\C1=C/[C@@H]2OC(=O)C(=C)[C@H]2CC\\C(C)=C\\[C@@H](O)C1	C15H20O3	GDAPCCXIJOBGFV-LHJHVDGASA-N	Tamaulipin A	248.318	InChI=1S/C15H20O3/c1-9-4-5-13-11(3)15(17)18-14(13)8-10(2)7-12(16)6-9/h6,8,12-14,16H,3-5,7H2,1-2H3/b9-6+,10-8+/t12-,13-,14+/m1/s1		chebi:73011		cas	19888-11-0;	;kegg	C09556;	;knapsack	C00003371;	;formula	C15H20O3
chebi:89896				3-Methylpimelic acid		InChI=1S/C8H14O4/c1-6(5-8(11)12)3-2-4-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)	3-methylheptanedioic acid	OC(=O)CC(C)CCCC(O)=O	C8H14O4	NXDCNRPLRGMKHU-UHFFFAOYSA-N	174.195		chebi:35819		hmdb	HMDB59757;	;pmid	2338430;	;formula	C8H14O4
chebi:2679		chebi:51062		amphetamine		alpha-methylbenzeneethaneamine	Amphetamine	beta-phenylisopropylamine	Benzedrine	1-Phenylpropan-2-amin	amphetaminium	beta-aminopropylbenzene	amphetamine	beta-Phenylisopropylamin	Amfetamine	1-phenyl-2-aminopropane	amfetamine	Amphetamin	amfetamina	anfetamina	desoxynorephedrine	rac-amphetamine	amfetaminum	alpha-methylphenylethylamine	rac-(2R)-1-phenylpropan-2-amine	C9H13N				wikipedia	Amphetamine;	;beilstein	507867;	;kegg	D07445	C07514;	;hmdb	HMDB14328;	;formula	C9H13N;	;gmelin	406210;	;cas	60-15-1	300-62-9;	;drugbank	DB00182;	;pmid	23889359	24408209;	;reaxys	507867
chebi:46959				N-acylazetidine		N-acylazetidines		chebi:37622		formula	
chebi:43126				N-acetyl-1-[(2R,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-histidine		N-acetyl-1-[(2R,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-histidine	InChI=1S/C17H27N3O5/c1-3-4-5-6-15-14(8-16(22)25-15)20-9-12(18-10-20)7-13(17(23)24)19-11(2)21/h9-10,13-16,22H,3-8H2,1-2H3,(H,19,21)(H,23,24)/t13-,14-,15+,16+/m0/s1	N-ACETYL-1-[(2R,3S,5R)-5-HYDROXY-2-PENTYLTETRAHYDROFURAN-3-YL]-L-HISTIDINE	C17H27N3O5	[H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])c1nc([H])n(c1[H])[C@@]1([H])C([H])([H])[C@]([H])(O[H])O[C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]	353.41350	INPAKWNFLOQYEI-CAOSSQGBSA-N		chebi:84076		pdbechem	HRB;	;formula	C17H27N3O5
chebi:79455				3-Methoxy-androsta-3,5-diene-7,17-dione		COC1=CC2=CC(=O)[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	C20H26O3	AUFJJDNCJZQOKS-ZESOOZHZSA-N	InChI=1S/C20H26O3/c1-19-8-6-13(23-3)10-12(19)11-16(21)18-14-4-5-17(22)20(14,2)9-7-15(18)19/h10-11,14-15,18H,4-9H2,1-3H3/t14-,15-,18-,19-,20-/m0/s1	314.41860				kegg	C14930;	;formula	C20H26O3
chebi:107873				1-(2,5-dimethoxyphenyl)-3-(3-pyridinyl)-2-propen-1-one		InChI=1S/C16H15NO3/c1-19-13-6-8-16(20-2)14(10-13)15(18)7-5-12-4-3-9-17-11-12/h3-11H,1-2H3	269.296	SEBUJWGZGAITSX-UHFFFAOYSA-N	COC1=CC(=C(C=C1)OC)C(=O)C=CC2=CN=CC=C2	C16H15NO3		chebi:51681		lincs	LSM-19250;	;formula	C16H15NO3
chebi:133292				3-oxo fatty acid anion(1-)		86.046	3-keto fatty acid anion(1-)	a 3-oxo fatty acid	3-oxo monocarboxylic acid(1-)	C3H2O3R	*C(CC(=O)[O-])=O		chebi:28868		formula	C3H2O3R
chebi:70485				(-)-sanguinolignan A		InChI=1S/C20H16O8/c21-18(10-1-3-13-15(5-10)27-8-25-13)12-7-24-20(23)17(12)19(22)11-2-4-14-16(6-11)28-9-26-14/h1-6,12,17-18,21H,7-9H2/t12-,17-,18+/m0/s1	O[C@@H]([C@H]1COC(=O)[C@@H]1C(=O)c1ccc2OCOc2c1)c1ccc2OCOc2c1	(-)-(8S,7'S,8'R)-3,3',4,4'-bis(methylenedioxy)-7'-hydroxy-7-oxolignano-9,9'-lactone	VFLHIZSORMIUMV-UYHISHBKSA-N	(3S,4R)-3-(2H-1,3-benzodioxole-5-carbonyl)-4-[(S)-(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]oxolan-2-one	384.33620	C20H16O8		chebi:37581		pmid	20954722;	;formula	C20H16O8;	;reaxys	21092028
chebi:96532				N-[[(2R,3R)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(2-pyridinyl)acetamide		C28H31FN4O4	506.570	InChI=1S/C28H31FN4O4/c1-18-15-33(19(2)17-34)28(36)24-12-21(20-7-9-22(29)10-8-20)14-31-27(24)37-25(18)16-32(3)26(35)13-23-6-4-5-11-30-23/h4-12,14,18-19,25,34H,13,15-17H2,1-3H3/t18-,19-,25+/m1/s1	ZMBSZSRZHSICHB-RRQZXNHTSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)F)O[C@H]1CN(C)C(=O)CC4=CC=CC=N4)[C@H](C)CO				lincs	LSM-7911;	;formula	C28H31FN4O4
chebi:75438				7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl]isovitexin		(1S)-1,5-anhydro-1-[7-{[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol	PSNRLITVALDHGL-XHBXXROCSA-N	InChI=1S/C33H40O19/c1-10-21(38)25(42)29(46)32(47-10)52-31-27(44)23(40)18(9-35)51-33(31)50-16-7-15-19(13(37)6-14(48-15)11-2-4-12(36)5-3-11)24(41)20(16)30-28(45)26(43)22(39)17(8-34)49-30/h2-7,10,17-18,21-23,25-36,38-46H,8-9H2,1H3/t10-,17+,18+,21-,22+,23+,25+,26-,27-,28+,29+,30-,31+,32-,33+/m0/s1	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2cc3oc(cc(=O)c3c(O)c2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O	isovitexin 7-O-rhamnosylglucoside	740.65930	C33H40O19				formula	C33H40O19
chebi:102918				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-1,3-benzodioxole-5-carboxamide		C21H26N2O6	402.442	C1CCN(CC1)C(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	ZKMZGYJTUFHVCC-JTDSTZFVSA-N	InChI=1S/C21H26N2O6/c24-12-19-16(22-21(26)14-4-7-17-18(10-14)28-13-27-17)6-5-15(29-19)11-20(25)23-8-2-1-3-9-23/h4-7,10,15-16,19,24H,1-3,8-9,11-13H2,(H,22,26)/t15-,16+,19-/m1/s1				lincs	LSM-14264;	;formula	C21H26N2O6
chebi:101849				3-fluoro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		479.567	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C23H30FN3O5S/c1-15-12-25-16(2)14-32-21-9-8-18(11-20(21)23(28)27(3)13-22(15)31-4)26-33(29,30)19-7-5-6-17(24)10-19/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16-,22-/m0/s1	C23H30FN3O5S	FAXXRWNSKSYYIM-WCJKSRRJSA-N		chebi:24995		lincs	LSM-13211;	;formula	C23H30FN3O5S
chebi:30213				muonium		mu(+)e(-)	Mu(.)	0.00000	[*]	muonium	Mu				formula	Mu
chebi:35806				3,4-dicarboxy-3-hydroxybutanoate		KRKNYBCHXYNGOX-UHFFFAOYSA-M	C6H7O7	3,4-dicarboxy-3-hydroxybutanoate	InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-1	191.11558	OC(=O)CC(O)(CC([O-])=O)C(O)=O		chebi:35804		gmelin	330279;	;formula	C6H7O7
chebi:120058				3-(3,4-dimethoxyphenyl)-N-[[(1-oxo-2-thiophen-2-ylethyl)hydrazo]-sulfanylidenemethyl]-2-propenamide		InChI=1S/C18H19N3O4S2/c1-24-14-7-5-12(10-15(14)25-2)6-8-16(22)19-18(26)21-20-17(23)11-13-4-3-9-27-13/h3-10H,11H2,1-2H3,(H,20,23)(H2,19,21,22,26)	VQECAMFJPYUKFW-UHFFFAOYSA-N	C18H19N3O4S2	405.494	COC1=C(C=C(C=C1)C=CC(=O)NC(=S)NNC(=O)CC2=CC=CS2)OC				lincs	LSM-31501;	;formula	C18H19N3O4S2
chebi:27750		chebi:42244	chebi:23989	chebi:2389		ethyl acetate		CCOC(C)=O	Ethylazetat	vinegar naphtha	EtOAc	1-acetoxyethane	Ethylacetat	acetic acid, ethyl ester	Acetyl ester	CH3-CO-O-CH3	XEKOWRVHYACXOJ-UHFFFAOYSA-N	acetic ester	88.10512	C4H8O2	InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3	Essigsaeureethylester	Essigester	AcOEt	Ethyl acetate	ETHYL ACETATE	ethyl acetic ester	ethyl ethanoate	acetoxyethane	ethyl acetate	acetic acid ethyl ester		chebi:47622	chebi:23990		wikipedia	Ethyl_acetate;	;um-bbd_compid	c0036;	;pdbechem	EEE;	;kegg	C00849	C01883	D02319;	;formula	C4H8O2;	;cas	141-78-6;	;knapsack	C00001308;	;reaxys	506104;	;beilstein	506104;	;hmdb	HMDB31217;	;gmelin	26306;	;pmid	15497757	21764274	11684179	23078109	23614288	23089728	23108979	21797203	23351147
chebi:83637				1-[4-(4-chlorophenyl)thiazol-2-yl]-2-(pentan-3-ylidene)hydrazine		InChI=1S/C14H16ClN3S/c1-3-12(4-2)17-18-14-16-13(9-19-14)10-5-7-11(15)8-6-10/h5-9H,3-4H2,1-2H3,(H,16,18)	C14H16ClN3S	BBBJVDHTFBTAHL-UHFFFAOYSA-N	4-(4-chlorophenyl)-2-[2-(pentan-3-ylidene)hydrazino]-1,3-thiazole	N(N=C(CC)CC)C1=NC(=CS1)C2=CC=C(C=C2)Cl	293.816				reaxys	26698926;	;formula	C14H16ClN3S;	;pmid	24513187
chebi:81442				Istamycin B		CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@H](N)C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CN)O1	C17H35N5O5	389.49030	InChI=1S/C17H35N5O5/c1-21-8-9-4-5-10(19)17(26-9)27-16-11(20)6-12(25-3)14(15(16)24)22(2)13(23)7-18/h9-12,14-17,21,24H,4-8,18-20H2,1-3H3/t9-,10+,11+,12-,14+,15+,16+,17+/m0/s1	NEFDRWXEVITQMN-MKRRRRENSA-N				cas	72523-64-9;	;kegg	C17991;	;formula	C17H35N5O5
chebi:95614				1-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO	InChI=1S/C29H39N3O6S/c1-20(2)8-7-9-23-10-15-28-26(16-23)38-27(21(3)17-32(22(4)19-33)39(28,35)36)18-31(5)29(34)30-24-11-13-25(37-6)14-12-24/h10-16,20-22,27,33H,8,17-19H2,1-6H3,(H,30,34)/t21-,22-,27-/m1/s1	C29H39N3O6S	JVNQANUBSNFBGV-VHFRWLAGSA-N	557.704				lincs	LSM-6993;	;formula	C29H39N3O6S
chebi:71847				phosphatidylethanolamine O-36:1 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	phosphatidylethanolamine(O-36:1)	C41H82NO7P	PE O-36:1	PE(O-36:1)	732.0660		chebi:68488		formula	C41H82NO7P
chebi:46493				3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-3H-imidazo[4,5-g]quinazolin-8-amine		381.28070	3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3H-imidazo[4,5-g]quinazolin-8-amine	3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-3H-IMIDAZO[4,5-G]QUINAZOLIN-8-AMINE	UFFSWZZTZZDDDX-YNEHKIRRSA-N	C14H16N5O6P	InChI=1S/C14H16N5O6P/c15-14-7-1-9-10(2-8(7)16-5-17-14)19(6-18-9)13-3-11(20)12(25-13)4-24-26(21,22)23/h1-2,5-6,11-13,20H,3-4H2,(H2,15,16,17)(H2,21,22,23)/t11-,12+,13+/m0/s1	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])nc2c([H])c3c(nc([H])nc3c([H])c12)N([H])[H]				pdbechem	XAE;	;formula	C14H16N5O6P
chebi:63748				N-(4-\{hydroxy[(4-nitrobenzyl)oxy]phosphoryl\}butanoyl)glycine		nB-P	InChI=1S/C13H17N2O8P/c16-12(14-8-13(17)18)2-1-7-24(21,22)23-9-10-3-5-11(6-4-10)15(19)20/h3-6H,1-2,7-9H2,(H,14,16)(H,17,18)(H,21,22)	4-nitrobenzyl 4-[(carboxymethyl)amino]-4-oxobutylphosphonate	LNMNPGKCSJFAGN-UHFFFAOYSA-N	C13H17N2O8P	OC(=O)CNC(=O)CCCP(O)(=O)OCc1ccc(cc1)[N+]([O-])=O	N-(4-{hydroxy[(4-nitrobenzyl)oxy]phosphoryl}butanoyl)glycine	360.25640		chebi:16180		pmid	9223277	9826512;	;formula	C13H17N2O8P
chebi:125667				2-[2-methoxy-4,6-bis(phenylmethoxy)phenyl]acetic acid		C23H22O5	378.419	InChI=1S/C23H22O5/c1-26-21-12-19(27-15-17-8-4-2-5-9-17)13-22(20(21)14-23(24)25)28-16-18-10-6-3-7-11-18/h2-13H,14-16H2,1H3,(H,24,25)	OIINTCWPDRSIGA-UHFFFAOYSA-N	COC1=C(C(=CC(=C1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)CC(=O)O		chebi:51683		lincs	LSM-37234;	;formula	C23H22O5
chebi:31141				6-Oxochelerythrine		363.364	C21H17NO5	Oxychelerythrine	InChI=1S/C21H17NO5/c1-22-19-13(5-4-11-8-16-17(9-14(11)19)27-10-26-16)12-6-7-15(24-2)20(25-3)18(12)21(22)23/h4-9H,10H2,1-3H3	6-Oxochelerythrine	IHTXRYTWDARUKX-UHFFFAOYSA-N	COc1ccc2c3ccc4cc5OCOc5cc4c3n(C)c(=O)c2c1OC				cas	28342-33-8;	;kegg	C12225;	;formula	C21H17NO5
chebi:116044				N-[(5R,6R,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C27H34FN3O5	InChI=1S/C27H34FN3O5/c1-6-25(32)29-19-11-12-21-23(13-19)36-16-18(3)31(27(34)20-9-7-8-10-22(20)28)14-17(2)24(35-5)15-30(4)26(21)33/h7-13,17-18,24H,6,14-16H2,1-5H3,(H,29,32)/t17-,18+,24+/m1/s1	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C	499.575	KOWUZEVVBMMFIA-YTZAWJCFSA-N		chebi:24995		lincs	LSM-27500;	;formula	C27H34FN3O5
chebi:17007		chebi:18960	chebi:567	chebi:11187		1-(3,4-dimethoxyphenyl)ethane-1,2-diol		COc1ccc(cc1OC)C(O)CO	1-(3,4-dimethoxyphenyl)ethane-1,2-diol	InChI=1S/C10H14O4/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,11-12H,6H2,1-2H3	C10H14O4	KFMXFWBXSCYUCM-UHFFFAOYSA-N	1-(3,4-Dimethoxyphenyl)ethane-1,2-diol	198.21576		chebi:15734	chebi:35618	chebi:35681		kegg	C16644;	;formula	C10H14O4
chebi:104283				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C24H36F3N3O4	HECXZILGRZYZSJ-FVJLSDCUSA-N	InChI=1S/C24H36F3N3O4/c1-6-7-22(31)28-18-8-9-20-19(12-18)23(32)29(4)14-21(33-5)16(2)13-30(17(3)15-34-20)11-10-24(25,26)27/h8-9,12,16-17,21H,6-7,10-11,13-15H2,1-5H3,(H,28,31)/t16-,17+,21-/m0/s1	487.556	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C		chebi:24995		lincs	LSM-15648;	;formula	C24H36F3N3O4
chebi:38052				1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,4H,7H)-trione		PBKYCCOBOHDCIT-UHFFFAOYSA-N	InChI=1S/C6H3N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h(H3,7,8,9,10,11,12,14,15,16)	C6H3N7O3	221.13340	O=c1nc2[nH]c(=O)nc3[nH]c(=O)nc([nH]1)n23	1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8(1H,4H,7H)-trione		chebi:38051		beilstein	34555;	;formula	C6H3N7O3
chebi:88928				PC(14:1(9Z)/20:0)		PC(14:1w5/20:0)	C42H82NO8P	GPCho(34:1)	GPCho(14:1n5/20:0)	GPCho(14:1w5/20:0)	1-Myristoleoyl-2-arachidonyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(14:1w5/20:0)	SJLGFZBXPQKJIH-LLVYEJTBSA-N	PC(34:1)	PC(14:1n5/20:0)	Phosphatidylcholine(34:1)	(2-{[(2R)-2-(icosanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Lecithin	InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h13,15,40H,6-12,14,16-39H2,1-5H3/b15-13-/t40-/m1/s1	760.078	PC(14:1/20:0)	Phosphatidylcholine(14:1n5/20:0)	GPCho(14:1/20:0)	PC aa C34:1	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(14:1/20:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07911;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H82NO8P;	;pmid	24023812
chebi:39397				tetramethrin		CXBMCYHAMVGWJQ-UHFFFAOYSA-N	C19H25NO4	Phthalthrin	CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C	331.40614	Neopinamin	Neo-pynamin	InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3	(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate		chebi:50351	chebi:39398	chebi:55417		beilstein	1547171;	;cas	7696-12-0;	;kegg	C18373	D07368;	;formula	C19H25NO4
chebi:5018				ferreirin		5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one	2,3-Dihydro-5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one	InChI=1S/C16H14O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-6,11,17-19H,7H2,1H3	CBEPNYOFLRIAGR-UHFFFAOYSA-N	C16H14O6	302.27880	COc1ccc(C2COc3cc(O)cc(O)c3C2=O)c(O)c1		chebi:72739	chebi:72740		kegg	C10419;	;hmdb	HMDB31657;	;formula	C16H14O6;	;lipid_maps_instance	LMPK12050501;	;cas	32898-79-6;	;reaxys	324262;	;knapsack	C00002524;	;pmid	136119	17442349	7623042
chebi:2623				amaryllisine		InChI=1S/C18H23NO4/c1-21-11-4-5-18-6-7-19(15(18)8-11)10-12-13(18)9-14(20)17(23-3)16(12)22-2/h4-5,9,11,15,20H,6-8,10H2,1-3H3/t11-,15-,18+/m0/s1	FADGQBPUPGSTJB-GEWABHDNSA-N	317.37956	C18H23NO4	Amaryllisine	CO[C@@H]1C[C@@H]2[N@]3CC[C@]2(C=C1)c1cc(O)c(OC)c(OC)c1C3	(3R,4aS,5R,10bR)-3,7,8-trimethoxy-3,4,4a,5,6,10b-hexahydro-5,10b-ethanophenanthridin-9-ol		chebi:35618		cas	6874-70-0;	;beilstein	1551062;	;kegg	C08516;	;knapsack	C00001560;	;formula	C18H23NO4
chebi:35796		chebi:26252	chebi:8398		2-prenyl-1,4-benzoquinone		2-(3-methylbut-2-en-1-yl)-1,4-benzoquinone	InChI=1S/C11H12O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h3,5-7H,4H2,1-2H3	C11H12O2	CC(C)=CCC1=CC(=O)C=CC1=O	Prenylbenzoquinone	PJERCKGJJBCWEC-UHFFFAOYSA-N	2-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione	176.21178		chebi:132124		beilstein	472129	1863833;	;cas	5594-02-5;	;kegg	C10389;	;knapsack	C00002853;	;formula	C11H12O2
chebi:108480				N-(2-naphthalenyl)-2-[(3-nitrophenyl)methylideneamino]oxyacetamide		349.341	InChI=1S/C19H15N3O4/c23-19(21-17-9-8-15-5-1-2-6-16(15)11-17)13-26-20-12-14-4-3-7-18(10-14)22(24)25/h1-12H,13H2,(H,21,23)	KQPRMKGVPLRLSE-UHFFFAOYSA-N	C19H15N3O4	C1=CC=C2C=C(C=CC2=C1)NC(=O)CON=CC3=CC(=CC=C3)[N+](=O)[O-]				lincs	LSM-19856;	;formula	C19H15N3O4
chebi:131442				phosphatidylethanolamine 19:1		269.146	PE 19:1	C7H12NO8P	PE(19:1)	phosphatidylethanolamine(19:1)	[C@@H](COC(=O)*)(COP(OCCN)(=O)O)OC(=O)*		chebi:64674		pmid	25502724;	;formula	C7H12NO8P
chebi:106946				4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		QBUCHBBMZJBUJI-FZONSQQESA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CNC	C26H40F3N3O5	531.609	InChI=1S/C26H40F3N3O5/c1-17-15-32(18(2)16-33)25(35)21-13-20(31-24(34)10-11-26(27,28)29)8-9-22(21)37-19(3)7-5-6-12-36-23(17)14-30-4/h8-9,13,17-19,23,30,33H,5-7,10-12,14-16H2,1-4H3,(H,31,34)/t17-,18-,19-,23-/m1/s1		chebi:24995		lincs	LSM-18300;	;formula	C26H40F3N3O5
chebi:51967				monochlorobenzoic acid		C7H5ClO2	chlorobenzoic acid		chebi:23134		formula	C7H5ClO2
chebi:76873				alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->2)-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp-(1->3)]-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpO[CH2]3NH2		C63H109NO49	3-aminopropyl O-(alpha-D-mannopyranosyl)-(1->2)-O-(beta-D-mannopyranosyl)-(1->3)-O-(beta-D-mannopyranosyl)-(1->3)-O-(alpha-L-rhamnopyranosyl)-(1->3)-O-(beta-D-glucopyranosyl)-(1->3)-[O-(alpha-D-mannopyranosyl)-(1->2)]-O-(beta-D-mannopyranosyl)-(1->3)-O-(beta-D-mannopyranosyl)-(1->3)-O-(alpha-L-rhamnopyranosyl)-(1->3)-2-beta-D-glucopyranoside	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCCCN)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@H]5O)[C@H]4O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O	1664.51690	alpha-D-Man-(1->2)-[alpha-D-Man-(1->2)-beta-D-Man-(1->3)-beta-D-Man-(1->3)-alpha-L-Rha-(1->3)-beta-D-Glc-(1->3)]-beta-D-Man-(1->3)-beta-D-Man-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcO[CH2]3NH2	InChI=1S/C63H109NO49/c1-14-24(73)45(40(89)57(95-14)107-47-29(78)19(9-68)97-54(39(47)88)94-5-3-4-64)106-60-44(93)50(32(81)22(12-71)101-60)110-63-53(113-56-38(87)35(84)27(76)17(7-66)99-56)51(33(82)23(13-72)104-63)111-61-42(91)48(30(79)20(10-69)102-61)108-58-41(90)46(25(74)15(2)96-58)105-59-43(92)49(31(80)21(11-70)100-59)109-62-52(36(85)28(77)18(8-67)103-62)112-55-37(86)34(83)26(75)16(6-65)98-55/h14-63,65-93H,3-13,64H2,1-2H3/t14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45+,46+,47-,48-,49-,50-,51-,52-,53-,54+,55+,56+,57-,58-,59-,60-,61-,62-,63-/m0/s1	3-aminopropyl alpha-D-mannopyranosyl-(1->2)-[alpha-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranoside	MCQAQXMTSDCEKC-NBFRBFNTSA-N	3-aminopropyl alpha-D-mannosyl-(1->2)-[alpha-D-mannosyl-(1->2)-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl-(1->3)]-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-beta-D-glucoside				pmid	24248772;	;formula	C63H109NO49
chebi:58953				saturated fatty acid anion		saturated fatty acid anions	a saturated fatty acid		chebi:28868		
chebi:87834				(S)-4-hydroxy-1-pyrroline-2-carboxylate		128.106	Delta(1)-pyrroline-(4S)-hydroxy-2-carboxylate	AOMLMYXPXUTBQH-VKHMYHEASA-M	(3S)-3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylate	N1=C(C[C@@H](C1)O)C([O-])=O	C5H6NO3	InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/p-1/t3-/m0/s1		chebi:26457	chebi:36059		pmid	24649405;	;formula	C5H6NO3
chebi:66516				soulattrolide		404.45510	(10S,11R,12S)-12-hydroxy-6,6,10,11-tetramethyl-4-phenyl-11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one	C[C@@H]1Oc2c3C=CC(C)(C)Oc3c3c(cc(=O)oc3c2[C@@H](O)[C@H]1C)-c1ccccc1	InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14-,21-/m0/s1	BXENDTPSKAICGV-RXSFTSLZSA-N	(10alpha,11beta,12beta)-(-)-11,12-dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-phenyl-2H,6H,10H-benzo(1,2-b:3,4-b':5,6-b'')tripyran-2-one	C25H24O5		chebi:35681		cas	65025-62-9;	;patent	WO9932492;	;pmid	8864237	15340243	7506311;	;formula	C25H24O5;	;reaxys	1443041
chebi:91652				acetic acid [(17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] ester		RQZAXGRLVPAYTJ-VSUSFZLSSA-N	C24H32O4	384.509	InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18?,19?,20?,22?,23?,24-/m0/s1	CC1=CC2C3CC[C@@](C3(CCC2C4(C1=CC(=O)CC4)C)C)(C(=O)C)OC(=O)C				lincs	LSM-1486;	;formula	C24H32O4
chebi:113431				(8S,9R)-9-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C23H35N5O4	445.556	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=CC=C3)O)[C@@H](C)CO	InChI=1S/C23H35N5O4/c1-17-12-27(18(2)15-29)23(31)8-5-9-28-20(11-24-25-28)16-32-22(17)14-26(3)13-19-6-4-7-21(30)10-19/h4,6-7,10-11,17-18,22,29-30H,5,8-9,12-16H2,1-3H3/t17-,18-,22-/m0/s1	GQDZDOSXBZGUQJ-SPEDKVCISA-N		chebi:24995		lincs	LSM-24841;	;formula	C23H35N5O4
chebi:16185		chebi:12650	chebi:7394		N(5)-acyl-L-ornithine ester		C6H10N2O3R2	N5-Acyl-L-ornithine ester	N[C@@H](CCCNC([*])=O)C(=O)O[*]	158.155		chebi:46874		kegg	C03625;	;formula	C6H10N2O3R2
chebi:115950				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C24H39N3O4	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CCC)C	InChI=1S/C24H39N3O4/c1-7-9-23(28)25-19-10-11-21-20(13-19)24(29)26(5)15-22(30-6)17(3)14-27(12-8-2)18(4)16-31-21/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,25,28)/t17-,18+,22-/m0/s1	433.585	COGTYPOCQQQYGQ-SVMVAKDDSA-N		chebi:24995		lincs	LSM-27407;	;formula	C24H39N3O4
chebi:127926				(8S,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		LNDCJTLPGUEJLJ-SMIHKQSGSA-N	InChI=1S/C25H35N3O3/c1-31-16-6-7-19-10-12-20(13-11-19)24-22-17-27(25(30)26-21-8-2-3-9-21)14-4-5-15-28(22)23(24)18-29/h10-13,21-24,29H,2-5,8-9,14-18H2,1H3,(H,26,30)/t22-,23-,24+/m1/s1	C25H35N3O3	425.565	COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4CCCC4				lincs	LSM-39482;	;formula	C25H35N3O3
chebi:99853				N-[(5S,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C25H35N3O5S/c1-17-9-7-8-10-24(17)34(30,31)26-20-11-12-21-22(13-20)33-16-19(3)27(4)14-18(2)23(32-6)15-28(5)25(21)29/h7-13,18-19,23,26H,14-16H2,1-6H3/t18-,19-,23-/m1/s1	VMCYUUKPCWGJCJ-DNVFCKCGSA-N	489.630	C25H35N3O5S		chebi:24995		lincs	LSM-11232;	;formula	C25H35N3O5S
chebi:32157				Stigmatellin Y		InChI=1S/C29H40O6/c1-9-18(2)12-10-11-13-23(32-6)21(5)29(34-8)19(3)14-15-24-20(4)28(31)27-25(33-7)16-22(30)17-26(27)35-24/h9-13,16-17,19,21,23,29-30H,14-15H2,1-8H3/b12-10+,13-11+,18-9+/t19-,21+,23-,29-/m0/s1	Stigmatellin Y	484.625	BXPDHYNAAYOQOQ-XBBODHJJSA-N	CO[C@@H](\\C=C\\C=C\\C(C)=C\\C)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2cc(O)cc(OC)c2c(=O)c1C	C29H40O6				kegg	C12150;	;formula	C29H40O6
chebi:30071				potassium tetracyanonickelate(2-)		240.95976	QOOHKAMDWOKKBR-UHFFFAOYSA-N	potassium tetracyanidonickelate(II)	dipotassium tetracyanidonickelate	[K+].[K+].N#C[Ni--](C#N)(C#N)C#N	potassium tetracyanidonickelate(2-)	K2[Ni(CN)4]	InChI=1S/4CN.2K.Ni/c4*1-2;;;/q;;;;2*+1;-2	C4K2N4Ni				cas	14220-17-8;	;formula	C4K2N4Ni
chebi:52872				merocyanine 540 anion		[H]C(=CC([H])=C1Oc2ccccc2N1CCCS([O-])(=O)=O)C([H])=C1C(=O)N(CCCC)C(=S)N(CCCC)C1=O	InChI=1S/C26H33N3O6S2/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34)/p-1	3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl}propane-1-sulfonate	merocyanine 540(1-)	SKDUSRXOWAXOCO-UHFFFAOYSA-M	C26H32N3O6S2	546.67900		chebi:33554		formula	C26H32N3O6S2
chebi:36227				beta-D-galactopyranosyl-(1->4)-alpha-D-galactopyranose		C12H22O11	OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	GUBGYTABKSRVRQ-RIGQTLCVSA-N	beta-D-Galp-(1->4)-alpha-D-Galp	342.29648	beta-D-galactopyranosyl-(1->4)-alpha-D-galactopyranose	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11+,12+/m1/s1	4-O-beta-D-galactopyranosyl-alpha-D-galactopyranose		chebi:36226		gmelin	1625921;	;formula	C12H22O11;	;reaxys	1625921
chebi:101047				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		C23H28N2O6S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCCC4=CC=CC=C4	InChI=1S/C23H28N2O6S/c1-32(28,29)25-16-7-8-20-18(11-16)19-12-17(30-21(14-26)23(19)31-20)13-22(27)24-10-9-15-5-3-2-4-6-15/h2-8,11,17,19,21,23,25-26H,9-10,12-14H2,1H3,(H,24,27)/t17-,19+,21-,23-/m1/s1	460.545	TVZJESBMTOHXDE-GUBFDYSESA-N		chebi:35358		lincs	LSM-12420;	;formula	C23H28N2O6S
chebi:81428				Fortimicin KR		348.43840	InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/t6-,7+,8-,9-,10+,11-,12+,13+,14+,15+/m0/s1	C15H32N4O5	WFMQYKIRAVMXSU-GBKVUIFDSA-N	CN[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2N)[C@H](C)N)[C@@H](N)[C@H](O)[C@@H]1OC				kegg	C17977;	;formula	C15H32N4O5
chebi:112054				1-[(5S,6R,9S)-8-(cyclopentylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3CCCC3)C)OC)C	488.664	MRCAHRJZOZLPQK-OHUGHZGNSA-N	InChI=1S/C27H44N4O4/c1-6-13-28-27(33)29-22-11-12-23-24(14-22)35-18-20(3)31(16-21-9-7-8-10-21)15-19(2)25(34-5)17-30(4)26(23)32/h11-12,14,19-21,25H,6-10,13,15-18H2,1-5H3,(H2,28,29,33)/t19-,20+,25-/m1/s1	C27H44N4O4		chebi:24995		lincs	LSM-23467;	;formula	C27H44N4O4
chebi:31641				gabexate methanesulfonate		Gabexate mesilate	Gabexate monomethanesulfonate	C16H24N3O4.CH3O3S		chebi:36054		cas	56974-61-9;	;kegg	D01672;	;formula	C16H24N3O4.CH3O3S
chebi:108114				N-[3-(4-morpholinyl)propyl]-2-oxo-1-benzopyran-3-carboxamide		C1COCCN1CCCNC(=O)C2=CC3=CC=CC=C3OC2=O	ALAZKHHIMOUNCX-UHFFFAOYSA-N	C17H20N2O4	InChI=1S/C17H20N2O4/c20-16(18-6-3-7-19-8-10-22-11-9-19)14-12-13-4-1-2-5-15(13)23-17(14)21/h1-2,4-5,12H,3,6-11H2,(H,18,20)	316.352				lincs	LSM-19491;	;formula	C17H20N2O4
chebi:19504				2-chloro-cis,cis-muconate(2-)		OZNNVVBQWHRHHH-HSFFGMMNSA-L	InChI=1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+	(2E,4Z)-2-chlorohexa-2,4-dienedioate	C6H3ClO4	2-chloro-cis,cis-muconate	[O-]C(=O)\\C=C/C=C(/Cl)C([O-])=O	174.53832		chebi:38411		um-bbd_compid	c0145;	;formula	C6H3ClO4
chebi:106456				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		VYMZHXXUXXOUBO-PBFPGSCMSA-N	399.507	C18H29N3O5S	InChI=1S/C18H29N3O5S/c1-12-9-19-13(2)11-26-16-8-14(20-27(5,23)24)6-7-15(16)18(22)21(3)10-17(12)25-4/h6-8,12-13,17,19-20H,9-11H2,1-5H3/t12-,13-,17-/m1/s1	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-17815;	;formula	C18H29N3O5S
chebi:115624				2-[[[5-(3-chlorophenyl)-2-furanyl]-oxomethyl]amino]benzoic acid methyl ester		COC(=O)C1=CC=CC=C1NC(=O)C2=CC=C(O2)C3=CC(=CC=C3)Cl	InChI=1S/C19H14ClNO4/c1-24-19(23)14-7-2-3-8-15(14)21-18(22)17-10-9-16(25-17)12-5-4-6-13(20)11-12/h2-11H,1H3,(H,21,22)	LFCIGTCYRRODCT-UHFFFAOYSA-N	C19H14ClNO4	355.772				lincs	LSM-27081;	;formula	C19H14ClNO4
chebi:5616				Haloxyfop methyl		MFSWTRQUCLNFOM-UHFFFAOYSA-N	InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3	Haloxyfop methyl	COC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1	C16H13ClF3NO4	375.727		chebi:35618		cas	69806-40-2;	;kegg	C11031;	;formula	C16H13ClF3NO4
chebi:92318				(2-methyl-1-propyl-3-indolyl)-(1-naphthalenyl)methanone		InChI=1S/C23H21NO/c1-3-15-24-16(2)22(20-12-6-7-14-21(20)24)23(25)19-13-8-10-17-9-4-5-11-18(17)19/h4-14H,3,15H2,1-2H3	327.420	LJSBBBWQTLXQEN-UHFFFAOYSA-N	CCCN1C(=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43)C	C23H21NO		chebi:46921		lincs	LSM-2386;	;formula	C23H21NO
chebi:30772		chebi:41208	chebi:22948	chebi:3234	chebi:113450		butyric acid		FERIUCNNQQJTOY-UHFFFAOYSA-N	n-butyric acid	n-butanoic acid	acide butanoique	CH3-[CH2]2-COOH	4:0	Buttersaeure	InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)	Butanoic acid	acide butyrique	Butanoate	1-butyric acid	1-propanecarboxylic acid	C4:0	88.10510	C4H8O2	butoic acid	propanecarboxylic acid	BUTANOIC ACID	CCCC(O)=O	butanic acid	1-butanoic acid	ethylacetic acid	Butyric acid	butanoic acid	butyric acid	propylformic acid		chebi:39418	chebi:26666		wikipedia	Butyric_acid;	;pdbechem	BUA;	;kegg	C00246;	;formula	C4H8O2;	;lipid_maps_instance	LMFA01010004;	;cas	107-92-6;	;metacyc	BUTYRIC_ACID;	;knapsack	C00001180;	;reaxys	906770;	;beilstein	906770;	;hmdb	HMDB00039;	;gmelin	26242;	;drugbank	DB03568;	;pmid	15809727	11201044	10736622	22339023	11238216	12068484	13678314	19703412	22466881	1542095	21699495	15938880	22194341	19366864	19318247	11208715	22038864	11305323	15810631	10956204	14962641	22322557
chebi:84864				ethyl (9Z)-icosenoate		C22H42O2	CCCCCCCCCC\\C=C/CCCCCCCC(=O)OCC	ethyl (9Z)-icos-11-enoate	HWNWITBWKRPGEA-YPKPFQOOSA-N	InChI=1S/C22H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h13-14H,3-12,15-21H2,1-2H3/b14-13-	ethyl (9Z)-eicos-11-enoate	338.56770	ethyl (9Z)-eicosenoate	Ethyl gadoleate	Gadoleic acid, ethyl ester		chebi:13209		cas	393803-94-6;	;reaxys	1713047;	;formula	C22H42O2
chebi:124121				N-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		533.614	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	C26H32FN3O6S	ORCPKGLTRDJQBA-SEPYTNNBSA-N	InChI=1S/C26H32FN3O6S/c1-16-13-30(17(2)15-31)26(33)21-5-4-6-22(28-25(32)18-7-8-18)24(21)36-23(16)14-29(3)37(34,35)20-11-9-19(27)10-12-20/h4-6,9-12,16-18,23,31H,7-8,13-15H2,1-3H3,(H,28,32)/t16-,17-,23-/m1/s1		chebi:35358		lincs	LSM-35563;	;formula	C26H32FN3O6S
chebi:88509				DG(18:0/20:3(5Z,8Z,11Z)/0:0)		Diacylglycerol	DAG(18:0/20:3n9)	Diglyceride	(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate	InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,22,24,28,30,39,42H,3-16,18,20-21,23,25-27,29,31-38H2,1-2H3/b19-17-,24-22-,30-28-/t39-/m0/s1	Diacylglycerol(18:0/20:3w9)	C41H74O5	647.025	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])O	DG(18:0/20:3)	Diacylglycerol(18:0/20:3)	DAG(18:0/20:3w9)	DAG(18:0/20:3)	Diacylglycerol(18:0/20:3n9)	Diacylglycerol(38:3)	UOFQEGAUILMICB-SRRHGZAXSA-N	DAG(38:3)	DG(18:0/20:3n9)	1-Stearoyl-2-meadoyl-sn-glycerol	DG(38:3)	DG(18:0/20:3w9)		chebi:18035		hmdb	HMDB07168;	;pmid	20671299;	;formula	C41H74O5
chebi:111666				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		471.633	InChI=1S/C27H41N3O4/c1-18-14-30(19(2)17-31)27(33)23-13-22(28-26(32)21-9-10-21)11-12-24(23)34-25(18)16-29(3)15-20-7-5-4-6-8-20/h11-13,18-21,25,31H,4-10,14-17H2,1-3H3,(H,28,32)/t18-,19+,25+/m0/s1	RZKDUVXCVDUJNN-OSWQYVSFSA-N	C27H41N3O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO				lincs	LSM-23080;	;formula	C27H41N3O4
chebi:82728				S-(5-histidyl)cysteine sulfoxide dizwitterion		C9H14N4O5S	CHVJBWUZNCGHCS-VCNVLXLASA-N	(2R)-2-azaniumyl-3-({4-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-5-yl}sulfinyl)propanoate	[NH3+][C@@H](Cc1nc[nH]c1S(=O)C[C@H]([NH3+])C([O-])=O)C([O-])=O	S-(5-L-histidyl)-L-cysteine sulfoxide dizwitterion	290.29600	InChI=1S/C9H14N4O5S/c10-4(8(14)15)1-6-7(13-3-12-6)19(18)2-5(11)9(16)17/h3-5H,1-2,10-11H2,(H,12,13)(H,14,15)(H,16,17)/t4-,5-,19?/m0/s1	L-alanin-3-yl L-histidin-5-yl sulfoxide		chebi:59869		pmid	23877651	21247153	24016264	24684381;	;formula	C9H14N4O5S
chebi:34914				phenolphthalein		Phenolphthalein	318.324	InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H	KJFMBFZCATUALV-UHFFFAOYSA-N	3,3-Bis(4-hydroxyphenyl)phthalide	Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1	C20H14O4				cas	77-09-8;	;lincs	LSM-2432;	;kegg	C14286	D05456;	;formula	C20H14O4
chebi:84950				dotriacontanal		CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O	dotriacontanal	464.85000	InChI=1S/C32H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33/h32H,2-31H2,1H3	C32H64O	NNZVKPZICXRDJI-UHFFFAOYSA-N		chebi:84587	chebi:17176		cas	57878-00-9;	;metacyc	CPD-7881;	;reaxys	1887865;	;formula	C32H64O;	;pmid	17109149
chebi:72638				1-deoxycapsidiol		(1S,2R,7R,8aR)-1,8a-dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-ol	InChI=1S/C15H24O/c1-10(2)12-5-6-13-7-8-14(16)11(3)15(13,4)9-12/h6,11-12,14,16H,1,5,7-9H2,2-4H3/t11-,12-,14-,15-/m1/s1	220.35050	C15H24O	3alpha-hydroxy-5-epiaristolochene	(+)-1-deoxycapsidiol	3alpha,4betaH-eremophila-9,11-diene-3-ol	TWGYXCCDWSORFO-QHSBEEBCSA-N	C[C@@H]1[C@H](O)CCC2=CC[C@H](C[C@]12C)C(C)=C	epiaristolochen-3alpha-ol				pmid	11556809;	;metacyc	CPD-4662;	;formula	C15H24O;	;reaxys	3543289
chebi:18815				(Z)-4-hydroxyphenylacetaldehyde		(Z)-4-hydroxyphenylacetaldehyde		chebi:25973		
chebi:109637				3-[[2-[4-(3-chlorophenyl)-1-piperazinyl]-1-oxoethyl]amino]-1H-indole-2-carboxylic acid methyl ester		COC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)CN3CCN(CC3)C4=CC(=CC=C4)Cl	426.897	YJLAGRNZXPNFEG-UHFFFAOYSA-N	C22H23ClN4O3	InChI=1S/C22H23ClN4O3/c1-30-22(29)21-20(17-7-2-3-8-18(17)24-21)25-19(28)14-26-9-11-27(12-10-26)16-6-4-5-15(23)13-16/h2-8,13,24H,9-12,14H2,1H3,(H,25,28)				lincs	LSM-21065;	;formula	C22H23ClN4O3
chebi:115736				6-(4-methoxyphenyl)-N,3-dimethyl-2-imidazo[2,1-b]thiazolecarboxamide		C15H15N3O2S	XNVCSLBYGANPNX-UHFFFAOYSA-N	InChI=1S/C15H15N3O2S/c1-9-13(14(19)16-2)21-15-17-12(8-18(9)15)10-4-6-11(20-3)7-5-10/h4-8H,1-3H3,(H,16,19)	301.365	CC1=C(SC2=NC(=CN12)C3=CC=C(C=C3)OC)C(=O)NC				lincs	LSM-27193;	;formula	C15H15N3O2S
chebi:121555				(3R,3aR,7aR)-3-[4-(4-acetylphenyl)-2-fluorophenyl]-7a-methyl-2-(phenylmethyl)-3,3a,6,7-tetrahydroisoindol-1-one		453.548	CBSFIPZNVMHQDA-BTIIJPOSSA-N	C30H28FNO2	CC(=O)C1=CC=C(C=C1)C2=CC(=C(C=C2)[C@H]3[C@@H]4C=CCC[C@]4(C(=O)N3CC5=CC=CC=C5)C)F	InChI=1S/C30H28FNO2/c1-20(33)22-11-13-23(14-12-22)24-15-16-25(27(31)18-24)28-26-10-6-7-17-30(26,2)29(34)32(28)19-21-8-4-3-5-9-21/h3-6,8-16,18,26,28H,7,17,19H2,1-2H3/t26-,28-,30+/m0/s1		chebi:76224		lincs	LSM-32998;	;formula	C30H28FNO2
chebi:123934				(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C32H49N3O5	555.750	InChI=1S/C32H49N3O5/c1-23-19-35(24(2)22-36)32(37)29-18-27(33(4)5)13-16-30(29)40-25(3)10-8-9-17-39-31(23)21-34(6)20-26-11-14-28(38-7)15-12-26/h11-16,18,23-25,31,36H,8-10,17,19-22H2,1-7H3/t23-,24-,25-,31+/m1/s1	HLAXWBUNQRUQJP-BHUVWSLTSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-35376;	;formula	C32H49N3O5
chebi:105955				2-(2,4-dichlorophenoxy)-N-[2-(methylthio)phenyl]acetamide		342.242	DNDPLKCBLWWJCA-UHFFFAOYSA-N	C15H13Cl2NO2S	InChI=1S/C15H13Cl2NO2S/c1-21-14-5-3-2-4-12(14)18-15(19)9-20-13-7-6-10(16)8-11(13)17/h2-8H,9H2,1H3,(H,18,19)	CSC1=CC=CC=C1NC(=O)COC2=C(C=C(C=C2)Cl)Cl		chebi:13248		lincs	LSM-17316;	;formula	C15H13Cl2NO2S
chebi:52546				5,10,15-trihydroxyporphyrin		InChI=1S/C20H14N4O3/c25-18-12-3-1-10(21-12)9-11-2-4-13(22-11)19(26)15-6-8-17(24-15)20(27)16-7-5-14(18)23-16/h1-9,21,24-27H/b10-9-,11-9-,18-12+,18-14+,19-13+,19-15+,20-16+,20-17+	C20H14N4O3	Oc1c2ccc(n2)c(O)c2ccc([nH]2)c(O)c2ccc(cc3ccc1[nH]3)n2	358.35020	5,10,15-trihydroxyporphine	porphyrin-5,10,15-triol	CJAFHDHFNAMRLY-DZSIWSQBSA-N				formula	C20H14N4O3
chebi:88453				DG(16:0/18:3(6Z,9Z,12Z)/0:0)		DAG(34:3)	DG(16:0/18:3w6)	Diacylglycerol(16:0/18:3n6)	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	Diacylglycerol(34:3)	DAG(16:0/18:3w6)	Diacylglycerol	Diglyceride	DAG(16:0/18:3)	YFBCIDURFTWKDQ-OGFNIKLTSA-N	DG(16:0/18:3n6)	(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate	InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,22,24,35,38H,3-10,12,14-16,19-21,23,25-34H2,1-2H3/b13-11-,18-17-,24-22-/t35-/m0/s1	Diacylglycerol(16:0/18:3)	C37H66O5	1-Palmitoyl-2-g-linolenoyl-sn-glycerol	DG(34:3)	590.918	DAG(16:0/18:3n6)	1-Palmitoyl-2-gamma-linolenoyl-sn-glycerol	Diacylglycerol(16:0/18:3w6)	DG(16:0/18:3)		chebi:18035		hmdb	HMDB07104;	;pmid	20671299;	;formula	C37H66O5
chebi:115085				4-ethoxy-N-[(2-phenyl-3,4-dihydro-2H-1-benzopyran-4-ylidene)amino]benzenesulfonamide		CCOC1=CC=C(C=C1)S(=O)(=O)NN=C2CC(OC3=CC=CC=C23)C4=CC=CC=C4	C23H22N2O4S	InChI=1S/C23H22N2O4S/c1-2-28-18-12-14-19(15-13-18)30(26,27)25-24-21-16-23(17-8-4-3-5-9-17)29-22-11-7-6-10-20(21)22/h3-15,23,25H,2,16H2,1H3	422.499	TVQDTDRDHPFHTJ-UHFFFAOYSA-N				lincs	LSM-26547;	;formula	C23H22N2O4S
chebi:93028				1-[5-[3-(dimethylamino)phenyl]-2-pyrimidinyl]-4-piperidinecarboxamide		InChI=1S/C18H23N5O/c1-22(2)16-5-3-4-14(10-16)15-11-20-18(21-12-15)23-8-6-13(7-9-23)17(19)24/h3-5,10-13H,6-9H2,1-2H3,(H2,19,24)	C18H23N5O	325.409	VDUAJERSEOWBGP-UHFFFAOYSA-N	CN(C)C1=CC=CC(=C1)C2=CN=C(N=C2)N3CCC(CC3)C(=O)N				lincs	LSM-3303;	;formula	C18H23N5O
chebi:107190				4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-imidazo[1,2-a]pyrimidinyl]phenol		C20H16N4O3	InChI=1S/C20H16N4O3/c25-15-5-2-13(3-6-15)18-19(24-9-1-8-21-20(24)23-18)22-14-4-7-16-17(12-14)27-11-10-26-16/h1-9,12,22,25H,10-11H2	KHSKNUHXDDCAFX-UHFFFAOYSA-N	C1COC2=C(O1)C=CC(=C2)NC3=C(N=C4N3C=CC=N4)C5=CC=C(C=C5)O	360.367				lincs	LSM-18544;	;formula	C20H16N4O3
chebi:34578				Bisphenol A diglycidyl ether		C21H24O4	340.414	LCFVJGUPQDGYKZ-UHFFFAOYSA-N	Bisphenol A diglycidyl ether	2,2-Bis(4-glycidyloxyphenyl)propane	CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1	InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3				cas	1675-54-3;	;lincs	LSM-1345;	;kegg	C14348;	;formula	C21H24O4
chebi:52197				5-borylporphyrin		5-boranylporphyrin	InChI=1S/C20H15BN4/c21-20-18-7-5-16(24-18)10-14-3-1-12(22-14)9-13-2-4-15(23-13)11-17-6-8-19(20)25-17/h1-11,22,25H,21H2/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,20-18+,20-19+	C20H15BN4	322.17100	Bc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2	5-borylporphine	YOCYALJMOMMNNJ-DRCNEUIKSA-N				formula	C20H15BN4
chebi:5044				ferrioxamine B		iron(3+) [acetyl(27-amino-11,22-dioxido-7,10,18,21-tetraoxo-6,11,17,22-tetraazaheptacos-1-yl)amino]oxidanide	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2	C25H45FeN6O8	Ferrioxamine	613.50500	[N-(5-aminopentyl)-N-(hydroxy-kappaO)-N'-{5-[(hydroxy-kappaO){4-[(5-{(hydroxy-kappaO)[1-(oxo-kappaO)ethyl]amino}pentyl)amino]-4-oxo-1-(oxo-kappaO)butyl}amino]pentyl}succinamidato(3-)-kappaO(1)]iron	Desferal-iron(III)	Ferroxamine		chebi:84688		pdbechem	0UE;	;kegg	C07597;	;formula	C25H45FeN6O8;	;cas	14836-73-8;	;pmid	24606332;	;reaxys	16078693
chebi:114567				4-[2-(2,4-dioxopentan-3-ylidene)hydrazinyl]benzoic acid		QEOWQGBNFSVKIJ-UHFFFAOYSA-N	C12H12N2O4	CC(=O)C(=NNC1=CC=C(C=C1)C(=O)O)C(=O)C	248.235	InChI=1S/C12H12N2O4/c1-7(15)11(8(2)16)14-13-10-5-3-9(4-6-10)12(17)18/h3-6,13H,1-2H3,(H,17,18)		chebi:22723		lincs	LSM-26028;	;formula	C12H12N2O4
chebi:10219				alpha-Chaconine		TYNQWWGVEGFKRU-AJDPQWBVSA-N	852.061	C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-,45-/m0/s1	alpha-Chaconine	C45H73NO14				cas	20562-03-2;	;kegg	C10796;	;knapsack	C00002242;	;formula	C45H73NO14
chebi:112060				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C21H32F3N3O5S/c1-14-11-27(9-8-21(22,23)24)15(2)13-32-18-10-16(25-33(5,29)30)6-7-17(18)20(28)26(3)12-19(14)31-4/h6-7,10,14-15,19,25H,8-9,11-13H2,1-5H3/t14-,15+,19-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	ICXHXZJPFKZHMO-KHYOSLBOSA-N	C21H32F3N3O5S	495.558		chebi:24995		lincs	LSM-23473;	;formula	C21H32F3N3O5S
chebi:128722				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		YNYUVEOCZHZCOQ-GGUMNFRJSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	536.624	InChI=1S/C28H36N6O5/c1-17-13-34(18(2)16-35)27(36)22-7-6-8-23(30-28(37)31-25-19(3)32-39-20(25)4)26(22)38-24(17)15-33(5)14-21-9-11-29-12-10-21/h6-12,17-18,24,35H,13-16H2,1-5H3,(H2,30,31,37)/t17-,18-,24+/m1/s1	C28H36N6O5		chebi:35618		lincs	LSM-40276;	;formula	C28H36N6O5
chebi:37198				bismuthorane		InChI=1S/Bi.5H	214.02008	USRGXAIYELMOIG-UHFFFAOYSA-N	bismuthorane	lambda(5)-bismuthane	[H][Bi]([H])([H])([H])[H]	BiH5				gmelin	504864	504865;	;formula	BiH5
chebi:119087				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propyl-1-triazolyl)ethyl]-3-oxanyl]cyclohexanecarboxamide		GHLUFTIHFDMMKJ-IPMKNSEASA-N	C20H34N4O3	InChI=1S/C20H34N4O3/c1-2-6-16-13-24(23-22-16)12-11-17-9-10-18(19(14-25)27-17)21-20(26)15-7-4-3-5-8-15/h13,15,17-19,25H,2-12,14H2,1H3,(H,21,26)/t17-,18+,19+/m0/s1	CCCC1=CN(N=N1)CC[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3CCCCC3	378.510				lincs	LSM-30536;	;formula	C20H34N4O3
chebi:63106				N-(18-amino-18-oxo-3,6,9,12,15-pentaoxaoctadec-1-yl)-N(2)-\{3-[2-(2-\{[(1-\{[1-(\{1-[(1-\{3-[2-(2-\{[4-(indol-3-yl)butanoyl]amino\}ethoxy)ethoxy]propanoyl\}piperidin-4-yl)carbonyl]piperidin-4-yl\}carbonyl)piperidin-4-yl]carbonyl\}piperidin-4-yl)carbonyl]amino\}ethoxy)ethoxy]propanoyl\}-N(6)-(5-nitro-2-furoyl)lysinamide		N-(18-amino-18-oxo-3,6,9,12,15-pentaoxaoctadec-1-yl)-N(2)-{3-[2-(2-{[(1-{[1-({1-[(1-{3-[2-(2-{[4-(1H-indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]piperidin-4-yl}carbonyl)piperidin-4-yl]carbonyl}piperidin-4-yl)carbonyl]amino}ethoxy)ethoxy]propanoyl}-N(6)-(5-nitro-2-furoyl)lysinamide	NC(=O)CCOCCOCCOCCOCCOCCNC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12	InChI=1S/C74H114N12O22/c75-64(87)21-36-99-44-48-105-50-52-107-53-51-106-49-47-104-41-27-79-70(92)62(9-3-4-24-77-71(93)63-11-12-68(108-63)86(97)98)81-66(89)22-37-100-42-45-103-40-26-78-69(91)55-13-30-83(31-14-55)73(95)57-17-34-85(35-18-57)74(96)58-19-32-84(33-20-58)72(94)56-15-28-82(29-16-56)67(90)23-38-101-43-46-102-39-25-76-65(88)10-5-6-59-54-80-61-8-2-1-7-60(59)61/h1-2,7-8,11-12,54-58,62,80H,3-6,9-10,13-53H2,(H2,75,87)(H,76,88)(H,77,93)(H,78,91)(H,79,92)(H,81,89)	NJPMASUUPDSMGG-UHFFFAOYSA-N	C74H114N12O22	1523.76420		chebi:48030	chebi:46774		pmid	21944756;	;formula	C74H114N12O22
chebi:107770				1-methylsulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-2,3-dihydroindole-5-sulfonamide		C21H22N2O5S2	InChI=1S/C21H22N2O5S2/c1-29(24,25)23-11-10-14-12-16(7-8-19(14)23)30(26,27)22-15-6-9-21-18(13-15)17-4-2-3-5-20(17)28-21/h6-9,12-13,22H,2-5,10-11H2,1H3	446.543	BTKNCOCAXKQCEZ-UHFFFAOYSA-N	CS(=O)(=O)N1CCC2=C1C=CC(=C2)S(=O)(=O)NC3=CC4=C(C=C3)OC5=C4CCCC5		chebi:35358		lincs	LSM-19147;	;formula	C21H22N2O5S2
chebi:123836				4,4,4-trifluoro-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	MUYWDFMIMRJRFU-SPYBWZPUSA-N	C22H32F3N3O6S	InChI=1S/C22H32F3N3O6S/c1-14-11-28(15(2)13-29)21(31)10-16-9-17(26-20(30)7-8-22(23,24)25)5-6-18(16)34-19(14)12-27(3)35(4,32)33/h5-6,9,14-15,19,29H,7-8,10-13H2,1-4H3,(H,26,30)/t14-,15-,19-/m1/s1	523.568				lincs	LSM-35278;	;formula	C22H32F3N3O6S
chebi:123755				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		C28H38N4O5	WRJNAKNVXDMTDS-UMEGOILYSA-N	510.626	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	InChI=1S/C28H38N4O5/c1-19-15-32(20(2)18-33)28(35)23-5-4-6-24(30-27(34)22-9-13-36-14-10-22)26(23)37-25(19)17-31(3)16-21-7-11-29-12-8-21/h4-8,11-12,19-20,22,25,33H,9-10,13-18H2,1-3H3,(H,30,34)/t19-,20-,25-/m1/s1				lincs	LSM-35197;	;formula	C28H38N4O5
chebi:126662				cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)C5CCC5	458.593	InChI=1S/C29H34N2O3/c1-34-27-10-3-2-7-22(27)14-11-21-12-15-23(16-13-21)28-25-19-30(29(33)24-8-6-9-24)17-4-5-18-31(25)26(28)20-32/h2-3,7,10,12-13,15-16,24-26,28,32H,4-6,8-9,17-20H2,1H3/t25-,26-,28+/m0/s1	C29H34N2O3	NRAVNVUUWRMRFK-UNCTUWKVSA-N				lincs	LSM-38225;	;formula	C29H34N2O3
chebi:94795				(8S,9R,10S,13R,14R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one		312.447	InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21+/m1/s1	CC[C@@]12CC[C@@H]3[C@@H]([C@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@@H]34	C21H28O2	WWYNJERNGUHSAO-ZWMUSQMVSA-N				lincs	LSM-5955;	;formula	C21H28O2
chebi:122531				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C19H29N3O4	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C19H29N3O4/c1-12-9-20-13(2)11-26-17-7-6-15(21-14(3)23)8-16(17)19(24)22(4)10-18(12)25-5/h6-8,12-13,18,20H,9-11H2,1-5H3,(H,21,23)/t12-,13+,18-/m1/s1	RENPXZBPSBTSHX-FHSNZYRGSA-N	363.452		chebi:24995		lincs	LSM-33974;	;formula	C19H29N3O4
chebi:107173				2-fluoro-N-(2-hydroxyethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide		InChI=1S/C20H19FN2O4/c1-27-15-6-7-18-13(11-15)10-14(19(25)22-18)12-23(8-9-24)20(26)16-4-2-3-5-17(16)21/h2-7,10-11,24H,8-9,12H2,1H3,(H,22,25)	LFIBUXVSJGVTAP-UHFFFAOYSA-N	370.375	C20H19FN2O4	COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCO)C(=O)C3=CC=CC=C3F				lincs	LSM-18527;	;formula	C20H19FN2O4
chebi:70008				quercetin 3,4'-dimethyl ether		330.28890	InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3	5,7,3'-trihydroxy-3,4'-dimethoxyflavone	COc1ccc(cc1O)-c1oc2cc(O)cc(O)c2c(=O)c1OC	C17H14O7	ZSPZNFOLWQEVQJ-UHFFFAOYSA-N	5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4H-chromen-4-one		chebi:23798		pmid	21265555;	;reaxys	331172;	;formula	C17H14O7;	;lipid_maps_instance	LMPK12112761
chebi:68273				jasplakinolide R1		788.56600	C[C@H]1C[C@@H](C)\\C=C(C)\\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3cc(Br)ccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1	C36H44Br2N4O6	(4R,7R,10S,13S,15E,17R,19S)-7-[(2,6-dibromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone	InChI=1S/C36H44Br2N4O6/c1-19-13-20(2)15-22(4)48-32(44)18-29(24-7-10-26(43)11-8-24)41-35(46)31(42(6)36(47)23(5)39-34(45)21(3)14-19)17-28-27-12-9-25(37)16-30(27)40-33(28)38/h7-13,16,20-23,29,31,40,43H,14-15,17-18H2,1-6H3,(H,39,45)(H,41,46)/b19-13+/t20-,21-,22-,23-,29+,31+/m0/s1	DECYMRKFVIEIJT-DCKISPQZSA-N		chebi:35213		reaxys	21404711;	;formula	C36H44Br2N4O6;	;pmid	21241058
chebi:90229				astressin 2B		4041.692	Ac-Asp-Leu-Ser-D-Phe-His-alpha-MeLeu-Leu-Arg-Lys-Nle-Ile-Glu-Ile-Glu-Lys-Gln-Glu-Lys-Glu-Lys-Gln-Gln-Ala-cyclo-(gamma-Glu-Asn-Asn-epsilon-Lys)-Leu-Leu-Leu-Asp-alpha-MeLeu-Ile-NH2	C183H307N49O53	DLSFHLLRKXIEIEKQEKEKQQAENNKLLLDLI		chebi:15841	chebi:24613		wikipedia	Astressin-B;	;cas	681260-70-8;	;pmid	26350463	25665407	26216727	24853772	26332847;	;formula	C183H307N49O53
chebi:65324				alvespimycin		InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1	616.747	KUFRQPKVAWMTJO-LMZWQJSESA-N	17-DMAG	C32H48N4O8	(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate	C12=C(C(C=C(C1=O)NC(C(=CC=C[C@@H]([C@H](C(=C[C@@H]([C@H]([C@H](C[C@@H](C2)C)OC)O)C)C)OC(=O)N)OC)C)=O)=O)NCCN(C)C	17-(dimethylaminoethylamino)-17-demethoxygeldanamycin		chebi:22565	chebi:23003	chebi:132124		wikipedia	17-Dimethylaminoethylamino-17-demethoxygeldanamycin;	;pdbechem	KOS;	;formula	C32H48N4O8;	;cas	467214-20-6;	;drugbank	DB03080;	;pmid	22547655	23635099	21663398	24293393	21278242	21718076	24304935	22694478	23843639	19371599	24471734;	;reaxys	9890433
chebi:67694				(-)-(5E,12E,2S,3S,4S,9S,11S,15R)-3,15-diacetoxylathyra-5,12-dien-14-one		C24H34O5	NGGOVTJUPVNNNR-CLHRSZSESA-N	402.52380	InChI=1S/C24H34O5/c1-13-8-9-18-19(23(18,6)7)11-14(2)22(27)24(29-17(5)26)12-15(3)21(20(24)10-13)28-16(4)25/h10-11,15,18-21H,8-9,12H2,1-7H3/b13-10+,14-11+/t15-,18-,19+,20-,21-,24+/m0/s1	C[C@H]1C[C@@]2(OC(C)=O)[C@@H](\\C=C(C)\\CC[C@H]3[C@@H](\\C=C(C)\\C2=O)C3(C)C)[C@H]1OC(C)=O	(1aR,2E,4aR,6S,7S,7aS,8E,11aS)-1,1,3,6,9-pentamethyl-4-oxo-1,1a,4,5,6,7,7a,10,11,11a-decahydro-4aH-cyclopenta[a]cyclopropa[f][11]annulene-4a,7-diyl diacetate		chebi:47622		reaxys	21556522;	;formula	C24H34O5;	;pmid	21534583
chebi:119528				LSM-30975		472.599	C25H32N2O5S	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=CC=CC=C3)C)[C@@H](C)CO	BEUJQTDXAJTLJD-SFYKDHMMSA-N	InChI=1S/C25H32N2O5S/c1-5-9-20-12-13-24-22(14-20)32-23(16-26(4)25(29)21-10-7-6-8-11-21)18(2)15-27(19(3)17-28)33(24,30)31/h5-14,18-19,23,28H,15-17H2,1-4H3/t18-,19-,23+/m0/s1		chebi:22702		lincs	LSM-30975;	;formula	C25H32N2O5S
chebi:101687				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		484.499	InChI=1S/C25H28N2O8/c1-31-12-24(30)27-15-3-5-19-17(7-15)18-8-16(34-22(11-28)25(18)35-19)9-23(29)26-10-14-2-4-20-21(6-14)33-13-32-20/h2-7,16,18,22,25,28H,8-13H2,1H3,(H,26,29)(H,27,30)/t16-,18-,22-,25+/m1/s1	ZGEAGHWTKPKCOK-DORSAVSOSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC5=C(C=C4)OCO5	C25H28N2O8				lincs	LSM-13050;	;formula	C25H28N2O8
chebi:74975				1-oleoyl-2-arachidonoyl-sn-glycerol-3-phosphoethanolamine zwitterion		1-(9Z)-octadecenoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphoethanolamine	InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,41H,3-10,12,14-16,20,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,21-18-,24-22-,30-28-/t41-/m1/s1	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	1-(9Z)-octadecenoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphoethanolamine zwitterion	1-(9Z)-octadecenoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphoethanolamine zwitterion	2-azaniumylethyl (2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate	1-C18:1(omega-9)-2-C20:4(omega-6)-phosphatidylethanolamine zwitterion	C43H76NO8P	766.03920	PECSWFQRRFRZPW-BHPGJWMBSA-N		chebi:71738		formula	C43H76NO8P
chebi:55314				poly(N,N'-methylenebisacrylamide-co-methacrylic acid)		poly(methacrylic acid-co-N,N'-methylenebisacrylamide)	poly(MA-co-MBA)	C11H18N2O4	poly(MBA-co-MAA)				formula	C11H18N2O4
chebi:123180				4-[(2S)-2-[2-(4-ethoxyphenyl)ethylamino]-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propyl]phenol		InChI=1S/C26H41N3O2/c1-4-6-7-23(19-27-3)29-20-24(18-22-8-12-25(30)13-9-22)28-17-16-21-10-14-26(15-11-21)31-5-2/h8-15,23-24,27-30H,4-7,16-20H2,1-3H3/t23-,24-/m0/s1	CCCC[C@@H](CNC)NC[C@H](CC1=CC=C(C=C1)O)NCCC2=CC=C(C=C2)OCC	427.624	C26H41N3O2	UKJJBOIZPUYFDB-ZEQRLZLVSA-N				lincs	LSM-34622;	;formula	C26H41N3O2
chebi:65857				trans-2,3-epoxydeca-4,6,8-triyn-1-ol		160.16930	[(2S,3S)-3-(hepta-1,3,5-triyn-1-yl)oxiran-2-yl]methanol	CC#CC#CC#C[C@@H]1O[C@H]1CO	(2S,3S)-2,3-epoxydeca-4,6,8-triyn-1-ol	DLTRTPLJAAMGPB-UWVGGRQHSA-N	C10H8O2	InChI=1S/C10H8O2/c1-2-3-4-5-6-7-9-10(8-11)12-9/h9-11H,8H2,1H3/t9-,10-/m0/s1		chebi:32955	chebi:15734		pmid	8201314;	;formula	C10H8O2
chebi:84462				1-heptadecanoyl-sn-glycero-3-phosphoserine(1-)		1-heptadecanoyl-sn-glycero-3-phosphoserine	510.57900	InChI=1S/C23H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(26)31-17-20(25)18-32-34(29,30)33-19-21(24)23(27)28/h20-21,25H,2-19,24H2,1H3,(H,27,28)(H,29,30)/p-1/t20-,21+/m1/s1	RBXXJOPBVLMRSZ-RTWAWAEBSA-M	(2S,8R)-2-azaniumyl-8-hydroxy-5-oxido-5,11-dioxo-4,6,10-trioxa-5lambda(5)-phosphaheptacosan-1-oate	CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O	C23H45NO9P		chebi:64379		pmid	25580854;	;formula	C23H45NO9P
chebi:77449				1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride hydrate		O.Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C	342.90400	C18H31ClN2O2	1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride--water (1/1)	InChI=1S/C18H28N2O.ClH.H2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H;1H2	1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium chloride--water (1/1)	HUCIWBPMHXGLFM-UHFFFAOYSA-N				formula	C18H31ClN2O2
chebi:119200				LSM-30649		C34H40N4O5	VWHOEYJBVKWJDQ-ZRLASMASSA-N	584.706	InChI=1S/C34H40N4O5/c1-22-18-38(23(2)20-39)33(40)32-31(28-12-8-9-13-29(28)37(32)4)27-11-7-6-10-24(27)21-43-30(22)19-36(3)34(41)35-25-14-16-26(42-5)17-15-25/h6-17,22-23,30,39H,18-21H2,1-5H3,(H,35,41)/t22-,23-,30-/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-30649;	;formula	C34H40N4O5
chebi:104755				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C29H43N3O7S	MPJVZFHLUPPQBG-CLYWQNBRSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC	InChI=1S/C29H43N3O7S/c1-20-18-32(21(2)19-33)29(34)26-16-23(31-40(35,36)25-12-10-24(37-5)11-13-25)9-14-27(26)39-22(3)8-6-7-15-38-28(20)17-30-4/h9-14,16,20-22,28,30-31,33H,6-8,15,17-19H2,1-5H3/t20-,21+,22+,28+/m0/s1	577.735		chebi:24995		lincs	LSM-16118;	;formula	C29H43N3O7S
chebi:21164				GDP-L-mannose		605.34110	guanosine 5'-[3-(L-mannopyranosyl) dihydrogen diphosphate]	InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5+,7-,8+,9+,10+,11+,14+,15?/m0/s1	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O	MVMSCBBUIHUTGJ-IDFCXPBDSA-N	C16H25N5O16P2				formula	C16H25N5O16P2
chebi:19138				12-HETE		C20H32O3	ZNHVWPKMFKADKW-UHFFFAOYSA-N	InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)	12-hydroxy-5,8,10,14-icosatetraenoic acid	320.46628	[H]C(CCCC(O)=O)=CCC([H])=CC([H])=CC(O)CC([H])=CCCCCC	12-hydroxy-5,8,10,14-eicosatetraenoic acid		chebi:36275		hmdb	HMDB06111;	;pmid	8207335	24685839;	;formula	C20H32O3
chebi:115034				N-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-1-(1H-imidazol-5-ylsulfonyl)-3-piperidinecarboxamide		444.509	InChI=1S/C20H24N6O4S/c1-14-18(20(28)26(24(14)2)16-8-4-3-5-9-16)23-19(27)15-7-6-10-25(12-15)31(29,30)17-11-21-13-22-17/h3-5,8-9,11,13,15H,6-7,10,12H2,1-2H3,(H,21,22)(H,23,27)	CUZDAMPFOBLSFT-UHFFFAOYSA-N	C20H24N6O4S	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3CCCN(C3)S(=O)(=O)C4=CN=CN4				lincs	LSM-26496;	;formula	C20H24N6O4S
chebi:130817				(6S,7R,8S)-8-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		452.568	C25H28N2O4S	YGJZTJCUYCBWQH-TZBSWOFLSA-N	CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4C	InChI=1S/C25H28N2O4S/c1-3-4-5-9-19-11-13-20(14-12-19)25-21-15-26(16-24(29)27(21)22(25)17-28)32(30,31)23-10-7-6-8-18(23)2/h6-8,10-14,21-22,25,28H,3-4,15-17H2,1-2H3/t21-,22-,25-/m1/s1				lincs	LSM-42366;	;formula	C25H28N2O4S
chebi:92286				(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine		C1C[C@@H]([C@@H](NC1)C2=CC=CC=C2)OCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F	C20H19F6NO	InChI=1S/C20H19F6NO/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14/h1-3,5-6,9-11,17-18,27H,4,7-8,12H2/t17-,18-/m0/s1	FCDRFVCGMLUYPG-ROUUACIJSA-N	403.362				lincs	LSM-2345;	;formula	C20H19F6NO
chebi:113127				3-ethoxy-N-[(3-pyridinylamino)-sulfanylidenemethyl]benzamide		C15H15N3O2S	InChI=1S/C15H15N3O2S/c1-2-20-13-7-3-5-11(9-13)14(19)18-15(21)17-12-6-4-8-16-10-12/h3-10H,2H2,1H3,(H2,17,18,19,21)	CCOC1=CC=CC(=C1)C(=O)NC(=S)NC2=CN=CC=C2	YYINQBNHSBGTBR-UHFFFAOYSA-N	301.365		chebi:22723		lincs	LSM-24537;	;formula	C15H15N3O2S
chebi:49824				palladium ion		MUJIDPITZJWBSW-UHFFFAOYSA-N	InChI=1S/Pd/q+2	106.42000	Pd	[Pd++]	PALLADIUM ION	palladium(2+)				pdbechem	PD;	;formula	Pd
chebi:101209				2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide		BRDKARYWUSDFKE-GMOQGOKBSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	InChI=1S/C31H35N3O5/c1-34(2)18-30(37)33-23-12-13-27-25(14-23)26-15-24(38-28(19-35)31(26)39-27)16-29(36)32-17-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-14,24,26,28,31,35H,15-19H2,1-2H3,(H,32,36)(H,33,37)/t24-,26-,28-,31+/m1/s1	529.628	C31H35N3O5				lincs	LSM-12578;	;formula	C31H35N3O5
chebi:106317				2-(dimethylamino)-N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		C26H33N5O4	479.572	InChI=1S/C26H33N5O4/c1-18-14-31(19(2)17-32)26(34)22-11-21(9-8-20-7-6-10-27-12-20)13-28-25(22)35-23(18)15-30(5)24(33)16-29(3)4/h6-7,10-13,18-19,23,32H,14-17H2,1-5H3/t18-,19-,23+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO	ATGVLJGFQJXEPR-SFYKDHMMSA-N				lincs	LSM-17677;	;formula	C26H33N5O4
chebi:84212				furan-2,5-dicarboxylic acid		furan-2,5-dicarboxylic acid	furane-alpha,alpha'-dicarboxylic acid	156.09300	CHTHALBTIRVDBM-UHFFFAOYSA-N	OC(=O)c1ccc(o1)C(O)=O	2,5-Furandicarboxylic acid	Dehydromucic acid	C6H4O5	InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)	2,5-dicarboxyfuran	Furane-alpha,alpha'-dicarboxylic acid		chebi:35692		wikipedia	2\,5-Furandicarboxylic_acid;	;hmdb	HMDB04812;	;formula	C6H4O5;	;cas	3238-40-2;	;pmid	24271187	24802551;	;reaxys	136780;	;metacyc	CPD-14105
chebi:90712				S-methyl-L-thiocitrulline		C7H15N3O2S	C(O)([C@@H](N)CCCNC(=N)SC)=O	205.279	InChI=1S/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/t5-/m0/s1	NGVMVBQRKZPFLB-YFKPBYRVSA-N	N(5)-[imino(methylsulfanyl)methyl]-L-ornithine	L-S-Methylthiocitrulline	S-Methylthiocitrulline	N(delta)-(S-Methylisothioureido)norvaline	N5-(Imino(methylthio)methyl)-L-ornithine		chebi:83822		cas	156719-41-4;	;reaxys	6845151;	;formula	C7H15N3O2S;	;pmid	24429483	24726981	25571988	24961237	25733243	7523410
chebi:125430				methanesulfonic acid [(2R,5R)-2-(6-amino-2-chloro-9-purinyl)-4-hydroxy-5-(hydroxymethyl)-3-oxolanyl] ester		FDTCNNHAFXRTPU-DGPXGRDGSA-N	C11H14ClN5O6S	InChI=1S/C11H14ClN5O6S/c1-24(20,21)23-7-6(19)4(2-18)22-10(7)17-3-14-5-8(13)15-11(12)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H2,13,15,16)/t4-,6?,7?,10-/m1/s1	CS(=O)(=O)OC1[C@@H](O[C@@H](C1O)CO)N2C=NC3=C2N=C(N=C3N)Cl	379.778		chebi:26394		lincs	LSM-36919;	;formula	C11H14ClN5O6S
chebi:72871				cardiolipin 56:3(2-)		CL 56:3	C65H118O17P2		chebi:62237		pmid	19656950;	;formula	C65H118O17P2
chebi:104445				N-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		InChI=1S/C25H37N3O5/c1-16-13-28(18(3)29)17(2)15-33-22-11-10-20(26-24(30)19-8-6-7-9-19)12-21(22)25(31)27(4)14-23(16)32-5/h10-12,16-17,19,23H,6-9,13-15H2,1-5H3,(H,26,30)/t16-,17-,23-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	459.579	YOWCQSGRJVNXNF-QQMNAOGKSA-N	C25H37N3O5		chebi:24995		lincs	LSM-15809;	;formula	C25H37N3O5
chebi:98939				N-[(4R,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		InChI=1S/C27H41N3O5/c1-18-14-30(15-20-5-6-20)19(2)17-35-24-8-7-22(28-26(31)21-9-11-34-12-10-21)13-23(24)27(32)29(3)16-25(18)33-4/h7-8,13,18-21,25H,5-6,9-12,14-17H2,1-4H3,(H,28,31)/t18-,19+,25+/m0/s1	487.633	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4CC4	C27H41N3O5	WQZORWGHLUMPIH-OSWQYVSFSA-N		chebi:24995		lincs	LSM-10318;	;formula	C27H41N3O5
chebi:71527				5-[(2-methoxyphenyl)(methyl)phosphoryl]pent-4-ynoic acid		InChI=1S/C13H15O4P/c1-17-11-7-3-4-8-12(11)18(2,16)10-6-5-9-13(14)15/h3-4,7-8H,5,9H2,1-2H3,(H,14,15)	266.22960	(4-carboxybut-1-yn-1-yl)(2-methoxyphenyl)methylphosphoniumolate	C13H15O4P	COc1ccccc1[P+](C)([O-])C#CCCC(O)=O	5-[(2-methoxyphenyl)(methyl)phosphoryl]pent-4-ynoic acid	SMTDVDJOIAAHAZ-UHFFFAOYSA-N		chebi:73474	chebi:59656		pmid	9506942;	;formula	C13H15O4P
chebi:76209				sodium sulfide nonahydrate		Sodium sulfide (USP)	disodium sulfide nonahydrate	sodium monosulfide.9H2O	sodium sulfide.9H2O	sodium monosulfide nonahydrate	H18Na2O9S	InChI=1S/2Na.9H2O.S/h;;9*1H2;/q2*+1;;;;;;;;;;-2	Na2S.9H2O	O.O.O.O.O.O.O.O.O.[Na+].[Na+].[S--]	240.18200	ZGHLCBJZQLNUAZ-UHFFFAOYSA-N	disodium sulfide--water (1/9)				cas	1313-84-4;	;kegg	D09001;	;pmid	19810706;	;formula	H18Na2O9S;	;reaxys	14636099
chebi:99977				2-[(2S,4aS,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		InChI=1S/C23H25FN2O7S/c1-26-19-9-6-16(12-22(27)31-2)33-21(19)13-32-20-10-5-15(11-18(20)23(26)28)25-34(29,30)17-7-3-14(24)4-8-17/h3-5,7-8,10-11,16,19,21,25H,6,9,12-13H2,1-2H3/t16-,19-,21+/m0/s1	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CC(=O)OC	QOIMCQVGUSYUFV-NBHGPNQESA-N	C23H25FN2O7S	492.519		chebi:35358		lincs	LSM-11356;	;formula	C23H25FN2O7S
chebi:68496				3-methoxysalicylic acid		InChI=1S/C8H8O4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3,(H,10,11)	168.14670	2-hydroxy-3-methoxybenzoic acid	COc1cccc(C(O)=O)c1O	AUZQQIPZESHNMG-UHFFFAOYSA-N	C8H8O4	o-vanillic acid		chebi:25389	chebi:25238		cas	877-22-5;	;pmid	22770225;	;formula	C8H8O4;	;reaxys	2209642
chebi:111227				2-ethoxy-3-pyridinecarboxylic acid (6-chloro-2-imidazo[1,2-a]pyridinyl)methyl ester		NKRNVINSQXBVMV-UHFFFAOYSA-N	CCOC1=C(C=CC=N1)C(=O)OCC2=CN3C=C(C=CC3=N2)Cl	C16H14ClN3O3	InChI=1S/C16H14ClN3O3/c1-2-22-15-13(4-3-7-18-15)16(21)23-10-12-9-20-8-11(17)5-6-14(20)19-12/h3-9H,2,10H2,1H3	331.754				lincs	LSM-22683;	;formula	C16H14ClN3O3
chebi:99304				3-[4-[(2R,3R,4S)-2-cyano-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-azetidinyl]phenyl]-N,N-dimethylbenzamide		C24H25N3O3	InChI=1S/C24H25N3O3/c1-26(2)23(29)19-5-3-4-18(12-19)15-6-8-16(9-7-15)22-20(13-25)27(21(22)14-28)24(30)17-10-11-17/h3-9,12,17,20-22,28H,10-11,14H2,1-2H3/t20-,21+,22+/m0/s1	403.475	NDTMOTIIGWPVNE-BHDDXSALSA-N	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)C4CC4)CO				lincs	LSM-10683;	;formula	C24H25N3O3
chebi:104237				4-phenyl-1-(4-phenylbutyl)piperidine		C1CN(CCC1C2=CC=CC=C2)CCCCC3=CC=CC=C3	InChI=1S/C21H27N/c1-3-9-19(10-4-1)11-7-8-16-22-17-14-21(15-18-22)20-12-5-2-6-13-20/h1-6,9-10,12-13,21H,7-8,11,14-18H2	C21H27N	HQGDPZPNAXRCSA-UHFFFAOYSA-N	293.447				lincs	LSM-15601;	;formula	C21H27N
chebi:123913				1-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		DSXVWRRZDLHRDJ-ILSPQUDCSA-N	576.728	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CNC	C33H44N4O5	InChI=1S/C33H44N4O5/c1-22-20-37(23(2)21-38)32(39)28-18-26(35-33(40)36-29-14-9-12-25-11-5-6-13-27(25)29)15-16-30(28)42-24(3)10-7-8-17-41-31(22)19-34-4/h5-6,9,11-16,18,22-24,31,34,38H,7-8,10,17,19-21H2,1-4H3,(H2,35,36,40)/t22-,23-,24-,31+/m0/s1		chebi:24995		lincs	LSM-35355;	;formula	C33H44N4O5
chebi:62373				alpha-D-Manp-(1->6)-[beta-D-Xylp-(1->2)]-beta-D-Manp		alpha-D-mannopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranose	alpha-D-Man-(1->6)-[beta-D-Xyl-(1->2)]-beta-D-Man	OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	ZFRSBPSLWCTVBP-LASNEUDCSA-N	alpha-D-mannosyl-(1->6)-[beta-D-xylosyl-(1->2)]-beta-D-mannose	C17H30O15	InChI=1S/C17H30O15/c18-1-5-8(21)10(23)13(26)16(31-5)29-3-6-9(22)11(24)14(15(27)30-6)32-17-12(25)7(20)4(19)2-28-17/h4-27H,1-3H2/t4-,5-,6-,7+,8-,9-,10+,11+,12-,13+,14+,15-,16+,17+/m1/s1	474.41110				pmid	21237664;	;formula	C17H30O15
chebi:96228				(2R)-4-[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-3-butyn-2-ol		562.722	C32H38N2O5S	AXBJPSYRCLUHNL-NBTLCYJSSA-N	InChI=1S/C32H38N2O5S/c1-23-19-34(24(2)22-35)40(37,38)32-17-14-26(11-10-25(3)36)18-30(32)39-31(23)21-33(4)20-27-12-15-29(16-13-27)28-8-6-5-7-9-28/h5-9,12-18,23-25,31,35-36H,19-22H2,1-4H3/t23-,24-,25+,31-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@@H](C)O)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO				lincs	LSM-7607;	;formula	C32H38N2O5S
chebi:109512				N-[3-(1,3-benzothiazol-2-ylthio)-5-nitrophenyl]-2-fluorobenzamide		InChI=1S/C20H12FN3O3S2/c21-16-6-2-1-5-15(16)19(25)22-12-9-13(24(26)27)11-14(10-12)28-20-23-17-7-3-4-8-18(17)29-20/h1-11H,(H,22,25)	425.459	VSIRHCUECHYOBG-UHFFFAOYSA-N	C20H12FN3O3S2	C1=CC=C(C(=C1)C(=O)NC2=CC(=CC(=C2)SC3=NC4=CC=CC=C4S3)[N+](=O)[O-])F		chebi:22702		lincs	LSM-20910;	;formula	C20H12FN3O3S2
chebi:51409				beta-decaethylcalix[5]furan		FFZNHBLUOGSJBK-UHFFFAOYSA-N	CCc1c2Cc3oc(Cc4oc(Cc5oc(Cc6oc(Cc(o2)c1CC)c(CC)c6CC)c(CC)c5CC)c(CC)c4CC)c(CC)c3CC	InChI=1S/C45H60O5/c1-11-26-27(12-2)37-22-39-30(15-5)31(16-6)41(48-39)24-43-34(19-9)35(20-10)45(50-43)25-44-33(18-8)32(17-7)42(49-44)23-40-29(14-4)28(13-3)38(47-40)21-36(26)46-37/h11-25H2,1-10H3	C45H60O5	680.95490	4,5,9,10,14,15,19,20,24,25-decaethyl-26,27,28,29,30-pentaoxahexacyclo[21.2.1.1(3,6).18,11.1(13,16).1(18,21)]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene				beilstein	6626908;	;formula	C45H60O5
chebi:101759				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		532.608	HNAQDDNENYJUKU-VCWGXOKSSA-N	InChI=1S/C26H32N2O8S/c1-17-2-6-21(7-3-17)37(31,32)28-13-19(29)14-33-15-25-22(28)8-5-20(36-25)11-26(30)27-12-18-4-9-23-24(10-18)35-16-34-23/h2-4,6-7,9-10,19-20,22,25,29H,5,8,11-16H2,1H3,(H,27,30)/t19-,20-,22-,25+/m0/s1	C26H32N2O8S	CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)NCC4=CC5=C(C=C4)OCO5)O		chebi:35358		lincs	LSM-13121;	;formula	C26H32N2O8S
chebi:94558				8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one		C15H20N2O2	InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18)	C1CN(CCC12CNC(=O)O2)CCC3=CC=CC=C3	260.332	FVNFBBAOMBJTST-UHFFFAOYSA-N				lincs	LSM-5410;	;formula	C15H20N2O2
chebi:129467				[(3aS,4S,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone		419.288	IUDCWEZUNCWYDS-ATZDWAIDSA-N	C20H20BrFN2O2	CN1[C@@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)Br)C(=O)C4=CC(=CC=C4)F)CO	InChI=1S/C20H20BrFN2O2/c1-23-17-6-5-13(21)10-16(17)19-15(18(23)11-25)7-8-24(19)20(26)12-3-2-4-14(22)9-12/h2-6,9-10,15,18-19,25H,7-8,11H2,1H3/t15-,18-,19-/m1/s1				lincs	LSM-41018;	;formula	C20H20BrFN2O2
chebi:62599				alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp		N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal	OBEROLDPXWLFSY-FQCAZQEVSA-N	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C54H91N3O39/c1-12-26(67)35(76)37(78)51(82-12)95-45-44(32(73)20(9-61)87-53(45)90-40-22(11-63)89-49(24(34(40)75)56-15(4)65)92-42-30(71)18(7-59)84-47(81)39(42)80)94-50-25(57-16(5)66)41(29(70)19(8-60)86-50)91-54-46(96-52-38(79)36(77)27(68)13(2)83-52)43(31(72)21(10-62)88-54)93-48-23(55-14(3)64)33(74)28(69)17(6-58)85-48/h12-13,17-54,58-63,67-81H,6-11H2,1-5H3,(H,55,64)(H,56,65)(H,57,66)/t12-,13-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39+,40+,41+,42-,43-,44-,45+,46+,47+,48+,49-,50+,51-,52-,53-,54-/m0/s1	alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal	C54H91N3O39	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	1406.29700	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose				pmid	2446741;	;formula	C54H91N3O39
chebi:30731				cimetidine S-oxide		C10H16N6OS	InChI=1S/C10H16N6OS/c1-8-9(16-7-15-8)5-18(17)4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)	HOJLJLYVNQFCRE-UHFFFAOYSA-N	2-cyano-1-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfinyl}ethyl)guanidine	Cimetidine sulfoxide	CN\\C(NCCS(=O)Cc1nc[nH]c1C)=N\\C#N	268.33988				cas	54237-72-8;	;formula	C10H16N6OS
chebi:58081				dTDP-D-galacturonate(3-)		Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C([O-])=O)O2)c(=O)[nH]c1=O	thymidine 5'-[3-(D-galactopyranosyluronate) diphosphate]	InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/p-3/t6-,7+,8+,9-,10+,11+,12-,15?/m0/s1	575.28870	WNUWWHMCMPDGLG-PCKFEYPISA-K	dTDP-D-galacturonate trianion	C16H21N2O17P2		chebi:63551	chebi:35757		formula	C16H21N2O17P2
chebi:106348				(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C22H31N3O4/c1-15-13-25(16(2)14-26)21(27)18-10-17(6-9-22(28)7-4-5-8-22)11-24-20(18)29-19(15)12-23-3/h10-11,15-16,19,23,26,28H,4-5,7-8,12-14H2,1-3H3/t15-,16+,19-/m1/s1	RMBUYXDJUXDIKM-JTDSTZFVSA-N	401.500	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@@H]1CNC)[C@@H](C)CO	C22H31N3O4		chebi:35618		lincs	LSM-17708;	;formula	C22H31N3O4
chebi:99417				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		PQYPJTAQDSWLTB-WCJKSRRJSA-N	C24H31N5O5	469.534	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=NC=CN=C3	InChI=1S/C24H31N5O5/c1-15-12-29(24(32)20-11-25-8-9-26-20)16(2)14-34-21-7-6-18(27-17(3)30)10-19(21)23(31)28(4)13-22(15)33-5/h6-11,15-16,22H,12-14H2,1-5H3,(H,27,30)/t15-,16-,22-/m0/s1		chebi:24995		lincs	LSM-10796;	;formula	C24H31N5O5
chebi:125053				2-(dimethylamino)-1-[(1S,5R)-7-[4-(3-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone		CC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)CN(C)C	OGQOLYDNZCCCAU-RLAPIPATSA-N	349.470	C22H27N3O	InChI=1S/C22H27N3O/c1-15-5-4-6-18(11-15)16-7-9-17(10-8-16)22-19-12-25(13-20(22)23-19)21(26)14-24(2)3/h4-11,19-20,22-23H,12-14H2,1-3H3/t19-,20+,22?				lincs	LSM-36515;	;formula	C22H27N3O
chebi:19622				2-hydroxy-6-oxoocta-2,4-dienoate		2-hydroxy-6-oxoocta-2,4-dienoate		chebi:35976	chebi:36059		um-bbd_compid	c0275
chebi:92325				1-[4-(4-ethoxyphenyl)-2-thiazolyl]-4-piperidinecarboxamide		331.434	C17H21N3O2S	CCOC1=CC=C(C=C1)C2=CSC(=N2)N3CCC(CC3)C(=O)N	InChI=1S/C17H21N3O2S/c1-2-22-14-5-3-12(4-6-14)15-11-23-17(19-15)20-9-7-13(8-10-20)16(18)21/h3-6,11,13H,2,7-10H2,1H3,(H2,18,21)	WEJPRZJLYZIEPW-UHFFFAOYSA-N		chebi:48592		lincs	LSM-2393;	;formula	C17H21N3O2S
chebi:52475				methyl sulfonate		[(dioxido-lambda(6)-sulfanyl)oxy]methane		chebi:52474		beilstein	4125333
chebi:28101		chebi:21796	chebi:7353		N(1),N(12)-diacetylspermine		NPDTUDWGJMBVEP-UHFFFAOYSA-N	N,N'-[butane-1,4-diylbis(iminopropane-3,1-diyl)]diacetamide	C14H30N4O2	N1,N12-Diacetylspermine	286.41376	CC(=O)NCCCNCCCCNCCCNC(C)=O	DASpm	InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)				beilstein	11213521;	;kegg	C03413;	;formula	C14H30N4O2
chebi:117688				1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C30H42N4O7/c1-19-16-34(20(2)17-35)29(36)24-13-22(32-30(37)33-23-9-11-26-27(14-23)40-18-39-26)8-10-25(24)41-21(3)7-5-6-12-38-28(19)15-31-4/h8-11,13-14,19-21,28,31,35H,5-7,12,15-18H2,1-4H3,(H2,32,33,37)/t19-,20+,21+,28-/m0/s1	570.678	C30H42N4O7	DZFCVSNNMFSZPA-SWOUPANUSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-29137;	;formula	C30H42N4O7
chebi:82551				N-Vinyl-2-pyrrolidone		111.14180	WHNWPMSKXPGLAX-UHFFFAOYSA-N	C=CN1CCCC1=O	1-Ethenyl-2-pyrrolidinone	C6H9NO	InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2		chebi:74223		cas	88-12-0;	;kegg	C19548;	;formula	C6H9NO
chebi:94156				2-[3-[3-(2-hydroxyethyl)-2-phenylimino-4-thiazolyl]phenyl]isoindole-1,3-dione		C1=CC=C(C=C1)N=C2N(C(=CS2)C3=CC(=CC=C3)N4C(=O)C5=CC=CC=C5C4=O)CCO	ZKSUMYPXOAKUCJ-UHFFFAOYSA-N	InChI=1S/C25H19N3O3S/c29-14-13-27-22(16-32-25(27)26-18-8-2-1-3-9-18)17-7-6-10-19(15-17)28-23(30)20-11-4-5-12-21(20)24(28)31/h1-12,15-16,29H,13-14H2	C25H19N3O3S	441.504		chebi:82851		lincs	LSM-4771;	;formula	C25H19N3O3S
chebi:129401				4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-(2-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		C26H25N3O4S	InChI=1S/C26H25N3O4S/c1-33-24-4-2-3-5-25(24)34(31,32)29-13-12-20-23(16-30)28-22-11-10-19(14-21(22)26(20)29)18-8-6-17(15-27)7-9-18/h2-11,14,20,23,26,28,30H,12-13,16H2,1H3/t20-,23+,26-/m0/s1	475.561	COC1=CC=CC=C1S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C5=CC=C(C=C5)C#N)N[C@@H]3CO	CNSZSOIIGAOJAV-CLLDFNAGSA-N				lincs	LSM-40952;	;formula	C26H25N3O4S
chebi:120430				N-[2-(cyclopentylamino)-1-(5-methyl-2-furanyl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-4-thiadiazolecarboxamide		CC1=CC=C(O1)C(C(=O)NC2CCCC2)N(CC3=CC=C(C=C3)F)C(=O)C4=CSN=N4	442.508	C22H23FN4O3S	PFXVNPUAHLUCNF-UHFFFAOYSA-N	InChI=1S/C22H23FN4O3S/c1-14-6-11-19(30-14)20(21(28)24-17-4-2-3-5-17)27(22(29)18-13-31-26-25-18)12-15-7-9-16(23)10-8-15/h6-11,13,17,20H,2-5,12H2,1H3,(H,24,28)				lincs	LSM-31873;	;formula	C22H23FN4O3S
chebi:112571				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methylphenyl) ester		473.566	InChI=1S/C24H35N5O5/c1-17-7-9-21(10-8-17)34-24(32)27(4)14-22-18(2)13-28(19(3)15-30)23(31)6-5-11-29-20(16-33-22)12-25-26-29/h7-10,12,18-19,22,30H,5-6,11,13-16H2,1-4H3/t18-,19+,22-/m1/s1	C24H35N5O5	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)[C@@H](C)CO	YRBTUIBMTXMQGX-XQBPLPMBSA-N		chebi:24995		lincs	LSM-23981;	;formula	C24H35N5O5
chebi:108903				1-[[(2S,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		C25H37N5O5	InChI=1S/C25H37N5O5/c1-15-12-30(16(2)14-31)23(32)11-19-10-20(28(5)6)8-9-21(19)34-22(15)13-29(7)25(33)26-24-17(3)27-35-18(24)4/h8-10,15-16,22,31H,11-14H2,1-7H3,(H,26,33)/t15-,16+,22+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@H](C)CO	GPPKFMUWSJEKJP-WJONJSRFSA-N	487.593		chebi:23665		lincs	LSM-20302;	;formula	C25H37N5O5
chebi:114415				N-[2-[1,3-benzodioxol-5-yl-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]amino]-2-oxoethyl]-2-furancarboxamide		InChI=1S/C26H26N4O6/c31-23(15-28-25(32)21-6-3-13-34-21)30(19-7-8-20-22(14-19)36-16-35-20)24(17-9-11-27-12-10-17)26(33)29-18-4-1-2-5-18/h3,6-14,18,24H,1-2,4-5,15-16H2,(H,28,32)(H,29,33)	C26H26N4O6	C1CCC(C1)NC(=O)C(C2=CC=NC=C2)N(C3=CC4=C(C=C3)OCO4)C(=O)CNC(=O)C5=CC=CO5	490.509	WYZOOOZKCRZWBU-UHFFFAOYSA-N		chebi:16670		lincs	LSM-25876;	;formula	C26H26N4O6
chebi:66852				lorcaserin hydrochloride hemihydrate		(1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride hemihydrate	482.31400	BELVIQ	C22H32Cl4N2O	InChI=1S/2C11H14ClN.2ClH.H2O/c2*1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;;;/h2*2-3,6,8,13H,4-5,7H2,1H3;2*1H;1H2/t2*8-;;;/m00.../s1	(1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride--water (2/1)	O.Cl.Cl.C[C@H]1CNCCc2ccc(Cl)cc12.C[C@H]1CNCCc2ccc(Cl)cc12	WRZCAWKMTLRWPR-VSODYHHCSA-N				pmid	18095642	20857056	21636655	22249823	21190985	22435392	20647200	21589947	22421927	22011982	21438803	22778808	21267355	22266842	22085383	21082598	21412231	21795446	19057523	22189292	19900026	21158671	21102648	18252809	21158669	21158670;	;formula	C22H32Cl4N2O;	;reaxys	15814539
chebi:117305				N-[(1R,3R,4aS,9aR)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C29H27ClN2O7	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=C(C=C6)Cl	InChI=1S/C29H27ClN2O7/c30-18-4-1-16(2-5-18)13-31-27(34)12-20-11-22-21-10-19(6-8-23(21)39-28(22)26(14-33)38-20)32-29(35)17-3-7-24-25(9-17)37-15-36-24/h1-10,20,22,26,28,33H,11-15H2,(H,31,34)(H,32,35)/t20-,22+,26-,28-/m1/s1	550.988	CZQHDZKSVGPVAK-UKTDVOJESA-N				lincs	LSM-28754;	;formula	C29H27ClN2O7
chebi:120305				2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		NQVHKOMHSOOYQX-NBYUQASBSA-N	417.499	C22H31N3O5	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3	InChI=1S/C22H31N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-8,16,18-20,26H,9-15H2,1H3,(H,23,27)(H,24,28)/t16-,18+,19+,20-/m0/s1		chebi:22475		lincs	LSM-31748;	;formula	C22H31N3O5
chebi:75294				1-icosanoyl-2-palmitoyl-sn-glycero-3-phosphocholine		CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	C44H88NO8P	JJSZXCSTFDBBBZ-HUESYALOSA-N	InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1	PC(20:0/16:0)	790.14520	(2R)-2-(hexadecanoyloxy)-3-(icosanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	1-eicosanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine	1-icosanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine	1-icosanoyl-2-palmitoyl-sn-phosphatidylcholine		chebi:66858		formula	C44H88NO8P;	;lipid_maps_instance	LMGP01011002
chebi:106155				(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(5-pyrimidinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)CC4=CN=CN=C4)[C@@H](C)CO	InChI=1S/C27H33N5O3/c1-18-7-5-6-8-23(18)22-9-24-26(30-12-22)35-25(15-31(4)14-21-10-28-17-29-11-21)19(2)13-32(27(24)34)20(3)16-33/h5-12,17,19-20,25,33H,13-16H2,1-4H3/t19-,20-,25+/m0/s1	C27H33N5O3	475.584	XPLVEXAVWRQRFN-ZYLNGJIFSA-N				lincs	LSM-17516;	;formula	C27H33N5O3
chebi:100771				(2R,3S,4S)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		InChI=1S/C18H15FN2O2/c19-14-9-5-4-8-13(14)18(23)21-15(10-20)17(16(21)11-22)12-6-2-1-3-7-12/h1-9,15-17,22H,11H2/t15-,16+,17-/m0/s1	C1=CC=C(C=C1)[C@@H]2[C@H](N([C@H]2C#N)C(=O)C3=CC=CC=C3F)CO	C18H15FN2O2	BPKNALSRVQDTLI-BBWFWOEESA-N	310.323				lincs	LSM-12145;	;formula	C18H15FN2O2
chebi:391960				darifenacin		darifenacin	426.55000	[H][C@]1(CCN(CCc2ccc3OCCc3c2)C1)C(C(N)=O)(c1ccccc1)c1ccccc1	(S)-1-(2-(2,3-dihydro-5-benzofuranyl)ethyl)-alpha,alpha-diphenyl-3-pyrrolidineacetamide	HXGBXQDTNZMWGS-RUZDIDTESA-N	InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1	DARIFENACIN	C28H30N2O2	2-{(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamide		chebi:29347		wikipedia	Darifenacin;	;cas	133099-04-4;	;lincs	LSM-5995;	;kegg	D03654;	;formula	C28H30N2O2;	;beilstein	8449641;	;drugbank	DB00496;	;pmid	11831911	14616424
chebi:6093				Justicidin A		Justicidin A	C22H18O7	ANFSXHKDCKWWDB-UHFFFAOYSA-N	COc1cc2c(OC)c3COC(=O)c3c(-c3ccc4OCOc4c3)c2cc1OC	InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)14-9-27-22(23)20(14)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3	394.375				cas	25001-57-4;	;kegg	C10633;	;knapsack	C00000700;	;formula	C22H18O7
chebi:45807		chebi:9540	chebi:45803		2-thienylacetic acid		OC(=O)Cc1cccs1	SMJRBWINMFUUDS-UHFFFAOYSA-N	2-thiopheneacetic acid	2-(thiophen-2-yl)acetic acid	THIOPHENEACETIC ACID	thiophene-2-acetic acid	142.17664	InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)	C6H6O2S	2-Thienylacetic acid	2-Thiopheneacetic acid		chebi:25384		beilstein	114551;	;pdbechem	SPA;	;kegg	C02595;	;gmelin	101935;	;formula	C6H6O2S	142.17664;	;cas	1918-77-0;	;reaxys	114551;	;pmid	2083978	12569987	23336301
chebi:123784				3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		C27H36N4O6	512.599	InChI=1S/C27H36N4O6/c1-17-13-31(18(2)15-32)26(33)11-19-10-21(29(3)4)7-9-22(19)37-25(17)14-30(5)27(34)28-20-6-8-23-24(12-20)36-16-35-23/h6-10,12,17-18,25,32H,11,13-16H2,1-5H3,(H,28,34)/t17-,18-,25-/m1/s1	UVGUUEZCVXVZPI-QJMRKGMQSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO				lincs	LSM-35226;	;formula	C27H36N4O6
chebi:92366				4-[4-(3,5-dimethylphenyl)sulfonyl-1-piperazinyl]-2-thiophen-2-ylquinazoline		CC1=CC(=CC(=C1)S(=O)(=O)N2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C5=CC=CS5)C	InChI=1S/C24H24N4O2S2/c1-17-14-18(2)16-19(15-17)32(29,30)28-11-9-27(10-12-28)24-20-6-3-4-7-21(20)25-23(26-24)22-8-5-13-31-22/h3-8,13-16H,9-12H2,1-2H3	C24H24N4O2S2	464.606	GINHKQZNDJSWKW-UHFFFAOYSA-N				lincs	LSM-2449;	;formula	C24H24N4O2S2
chebi:113650				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		YPROYXXRHQGNKF-RLCGNTSFSA-N	InChI=1S/C30H35N3O7S/c1-20-15-33(21(2)18-34)30(35)25-14-23(31-41(36,37)24-7-5-4-6-8-24)10-12-26(25)40-29(20)17-32(3)16-22-9-11-27-28(13-22)39-19-38-27/h4-14,20-21,29,31,34H,15-19H2,1-3H3/t20-,21-,29+/m1/s1	C30H35N3O7S	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	581.682		chebi:35358		lincs	LSM-25082;	;formula	C30H35N3O7S
chebi:88514				Butyl formate		Formic acid, butyl ester	Formic acid butyl ester	butyl formate	Butylester kyseliny mravenci	Butyl methanoate	N-Butyl formate [UN1128] [Flammable liquid]	N-Butyl methanoate	CCCCOC=O	C5H10O2	InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3	102.132	FEMA 2916	N-Butyl formate	HCOO(CH2)3CH3	NMJJFJNHVMGPGM-UHFFFAOYSA-N		chebi:33308		cas	592-84-7;	;hmdb	HMDB40575;	;pmid	19167006;	;formula	C5H10O2
chebi:89768				TG(16:0/16:1(9Z)/18:2(9Z,12Z))[iso6]		Tracylglycerol(16:0/16:1w7/18:2w6)	Tracylglycerol(50:3)	Tracylglycerol(16:0/16:1/18:2)	TAG(16:0/16:1/18:2)	(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate	Triacylglycerol	1-Palmitoyl-2-palmitoleoyl-3-linoleoyl-glycerol	829.328	InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19,21,24-26,50H,4-15,17-18,20,22-23,27-49H2,1-3H3/b19-16-,24-21-,26-25-/t50-/m1/s1	O(C(=O)CCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\\CCCCCC)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC	TG(16:0/16:1w7/18:2w6)	C53H96O6	TG(50:3)	TG(16:0/16:1n7/18:2n6)	TAG(16:0/16:1w7/18:2w6)	Tracylglycerol(16:0/16:1n7/18:2n6)	TG(16:0/16:1/18:2)	HDFLQJUGWGNORO-BJPYDGQASA-N	Triglyceride	TAG(16:0/16:1n7/18:2n6)	TAG(50:3)		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05379;	;metacyc	Triacylglycerols;	;formula	C53H96O6;	;pmid	20671299
chebi:82949				1-palmitoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycerol		1-palmitoyl-2-docosahexaenoyl-sn-glycerol	C41H68O5	(2S)-3-(hexadecanoyloxy)-1-hydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	DAG(38:6)	BXVYQJJBMVVALQ-VVSMSMGFSA-N	DAG(16:0/22:6omega3)	DG(16:0/22:6n3)	640.97560	1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol	DG(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	DG(38:6)	DG(16:0/22:6omega3)	Diacylglycerol(38:6)	DG(16:0/22:6/0:0)	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,39,42H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t39-/m0/s1	Diacylglycerol(16:0/22:6n3)	Diacylglycerol(16:0/22:6)	DAG(16:0/22:6n3)	DAG(16:0/22:6)	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	DG(16:0/22:6)	Diacylglycerol(16:0/22:6omega3)		chebi:17815		hmdb	HMDB07121;	;pmid	20231281;	;formula	C41H68O5;	;lipid_maps_instance	LMGL02010162
chebi:108598				2-chloro-1-(4,5-dibromo-2-thiophenyl)ethanone		KYVDGDMQERQKOY-UHFFFAOYSA-N	C1=C(SC(=C1Br)Br)C(=O)CCl	C6H3Br2ClOS	InChI=1S/C6H3Br2ClOS/c7-3-1-5(4(10)2-9)11-6(3)8/h1H,2H2	318.414		chebi:76224		lincs	LSM-19983;	;formula	C6H3Br2ClOS
chebi:106165				1-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C27H35N3O5S/c1-19(2)11-12-22-13-14-26-24(15-22)35-25(20(3)16-30(21(4)18-31)36(26,33)34)17-29(5)27(32)28-23-9-7-6-8-10-23/h6-10,13-15,19-21,25,31H,16-18H2,1-5H3,(H,28,32)/t20-,21-,25-/m0/s1	C27H35N3O5S	513.651	GKCJFKOMNRYVJH-WATLYSKOSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@@H](C)CO				lincs	LSM-17526;	;formula	C27H35N3O5S
chebi:122486				N-[3-(dimethylamino)propyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]acetamide		IHGRXRHOBYYXJU-KURKYZTESA-N	InChI=1S/C20H32N4O4/c1-24(2)10-4-9-22-19(26)12-16-6-7-17(18(14-25)28-16)23-20(27)11-15-5-3-8-21-13-15/h3,5,8,13,16-18,25H,4,6-7,9-12,14H2,1-2H3,(H,22,26)(H,23,27)/t16-,17-,18+/m1/s1	392.493	C20H32N4O4	CN(C)CCCNC(=O)C[C@H]1CC[C@H]([C@@H](O1)CO)NC(=O)CC2=CN=CC=C2				lincs	LSM-33929;	;formula	C20H32N4O4
chebi:90369				6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide		C13H13ClN2O	248.709	6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide	N1C2=C(C3=C1C(CCC3)C(=O)N)C=C(C=C2)Cl	FUZYTVDVLBBXDL-UHFFFAOYSA-N	InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)		chebi:29347		lincs	LSM-36370;	;formula	C13H13ClN2O
chebi:95272				1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1-azepanylmethyl)-N-[(2-ethoxyphenyl)methylideneamino]-4-triazolecarboxamide		CCOC1=CC=CC=C1C=NNC(=O)C2=C(N(N=N2)C3=NON=C3N)CN4CCCCCC4	453.498	C21H27N9O3	DOVIZHGISHYASN-UHFFFAOYSA-N	InChI=1S/C21H27N9O3/c1-2-32-17-10-6-5-9-15(17)13-23-25-21(31)18-16(14-29-11-7-3-4-8-12-29)30(28-24-18)20-19(22)26-33-27-20/h5-6,9-10,13H,2-4,7-8,11-12,14H2,1H3,(H2,22,26)(H,25,31)		chebi:35618		lincs	LSM-6604;	;formula	C21H27N9O3
chebi:117396				2-[(1R,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		UPMRBEOCYVNRMT-UAHYIAQRSA-N	C26H33N3O6	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC	483.558	InChI=1S/C26H33N3O6/c1-29(2)14-25(32)28-17-6-9-22-20(10-17)21-11-19(34-23(15-30)26(21)35-22)12-24(31)27-13-16-4-7-18(33-3)8-5-16/h4-10,19,21,23,26,30H,11-15H2,1-3H3,(H,27,31)(H,28,32)/t19-,21-,23+,26+/m0/s1		chebi:22475		lincs	LSM-28845;	;formula	C26H33N3O6
chebi:49005				deferasirox		deferasiroxum	OC(=O)c1ccc(cc1)-n1nc(nc1-c1ccccc1O)-c1ccccc1O	4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid	BOFQWVMAQOTZIW-UHFFFAOYSA-N	InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)	deferasirox	C21H15N3O4	373.36162	ICL 670A	Exjade	ICL 670		chebi:22723	chebi:25384		beilstein	8442898;	;kegg	D03669;	;formula	C21H15N3O4;	;cas	201530-41-8;	;drugbank	DB01609;	;reaxys	8442898
chebi:114614				[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-(2,6-dimethoxyphenyl)methanone		LEYFAHXUUFDOGS-UHFFFAOYSA-N	C21H24N2O5	384.426	COC1=C(C(=CC=C1)OC)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4	InChI=1S/C21H24N2O5/c1-25-17-4-3-5-18(26-2)20(17)21(24)23-10-8-22(9-11-23)13-15-6-7-16-19(12-15)28-14-27-16/h3-7,12H,8-11,13-14H2,1-2H3		chebi:51681		lincs	LSM-26076;	;formula	C21H24N2O5
chebi:65816				dysidine		451.57600	HHKUTKBQEPDLMV-CIVZFWGOSA-N	C23H33NO6S	[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@](C)(CC1=C(O)C(=O)C=C(NCCS(O)(=O)=O)C1=O)[C@@H]2C	2-[(4-hydroxy-3,6-dioxo-5-{[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl}cyclohexa-1,4-dien-1-yl)amino]ethanesulfonic acid	InChI=1S/C23H33NO6S/c1-14-6-5-7-17-15(2)22(3,8-9-23(14,17)4)13-16-20(26)18(12-19(25)21(16)27)24-10-11-31(28,29)30/h6,12,15,17,24,27H,5,7-11,13H2,1-4H3,(H,28,29,30)/t15-,17+,22-,23-/m1/s1		chebi:33551	chebi:67273		pmid	19262557	19091557	11374954;	;formula	C23H33NO6S;	;reaxys	8810146
chebi:69974				8beta-hydroxy-isopimar-15-en-19-oic acid		C20H32O3	(1S,4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid	[H][C@]12CC[C@@](C)(C[C@]1(O)CC[C@@]1([H])[C@](C)(CCC[C@]21C)C(O)=O)C=C	320.46630	PJBQQIKTIGUTST-PDURBABISA-N	InChI=1S/C20H32O3/c1-5-17(2)11-7-15-18(3)9-6-10-19(4,16(21)22)14(18)8-12-20(15,23)13-17/h5,14-15,23H,1,6-13H2,2-4H3,(H,21,22)/t14-,15-,17+,18+,19+,20-/m1/s1				pmid	21226514;	;formula	C20H32O3
chebi:158				(-)-neodihydrocarveol		(1R,2S,5S)-5-isopropenyl-2-methylcyclohexanol	(1R,2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol	KRCZYMFUWVJCLI-LPEHRKFASA-N	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m0/s1	(1S,2R,4S)-neodihydrocarveol	154.24932	C10H18O	(1S,2R,4S)-Neo-dihydrocarveol	(1S,2R,4S)-p-menth-8-en-2-ol	C[C@H]1CC[C@@H](C[C@H]1O)C(C)=C		chebi:50215		beilstein	2325091;	;kegg	C11416;	;formula	C10H18O;	;lipid_maps_instance	LMPR0102090040;	;metacyc	CPD-10034;	;reaxys	2325091;	;pmid	11382235
chebi:72211				phosphatidylserine O-42:0(1-)		PS(O-42:0)	phosphatidylserine(O-42:0)	PS O-42:0	861.2430	C48H95NO9P	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C48H95NO9P
chebi:130689				N-[(2S,3S)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C30H37N5O6	KBNILDCQMNAARZ-LZJCXSABSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@@H](C)CO	563.646	InChI=1S/C30H37N5O6/c1-18-15-35(19(2)17-36)29(38)24-14-23(31-27(37)13-22-9-7-6-8-10-22)11-12-25(24)40-26(18)16-34(5)30(39)32-28-20(3)33-41-21(28)4/h6-12,14,18-19,26,36H,13,15-17H2,1-5H3,(H,31,37)(H,32,39)/t18-,19-,26+/m0/s1		chebi:22160		lincs	LSM-42238;	;formula	C30H37N5O6
chebi:130120				[(1S)-2-[(4-chlorophenyl)methyl]-1'-(cyclopropylmethyl)-7-methoxy-9-methyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		InChI=1S/C29H36ClN3O2/c1-31-25-15-23(35-2)9-10-24(25)27-28(31)26(18-34)33(17-21-5-7-22(30)8-6-21)19-29(27)11-13-32(14-12-29)16-20-3-4-20/h5-10,15,20,26,34H,3-4,11-14,16-19H2,1-2H3/t26-/m1/s1	494.069	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)CC5CC5)CC6=CC=C(C=C6)Cl)CO	ZDPJGKQIQRRUQL-AREMUKBSSA-N	C29H36ClN3O2				lincs	LSM-41670;	;formula	C29H36ClN3O2
chebi:94441				LSM-5150		InChI=1S/C11H16OS2/c13-11(14)12-10-5-6-4-9(10)8-3-1-2-7(6)8/h6-10H,1-5H2,(H,13,14)	228.377	C11H16OS2	PWLXJBSAUKKGCM-UHFFFAOYSA-N	C1CC2C(C1)C3CC2CC3OC(=S)S				lincs	LSM-5150;	;formula	C11H16OS2
chebi:57346				trans-3-methylglutaconyl-CoA(5-)		trans-3-methylglutaconyl-CoA	C27H37N7O19P3S	888.60400	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3E)-4-carboxylato-3-methylbut-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	ZMMFWDHIXCPOHZ-XRYKKJIBSA-I	C\\C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)=C/C([O-])=O	InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h8,12-13,15,20-22,26,39-40H,4-7,9-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b14-8+/t15-,20-,21-,22+,26-/m1/s1				formula	C27H37N7O19P3S
chebi:121268				LSM-32711		C1=CC=NC(=C1)C2C(C(=O)C(=O)N2CC3=CN=CC=C3)C(=O)C4=CC=C(C=C4)Br	InChI=1S/C22H16BrN3O3/c23-16-8-6-15(7-9-16)20(27)18-19(17-5-1-2-11-25-17)26(22(29)21(18)28)13-14-4-3-10-24-12-14/h1-12,18-19H,13H2	C22H16BrN3O3	XSVYBECTJDRUKP-UHFFFAOYSA-N	450.285		chebi:76224		lincs	LSM-32711;	;formula	C22H16BrN3O3
chebi:97370				LSM-8749		519.608	InChI=1S/C30H34FN3O4/c1-20-16-34(21(2)18-35)29(36)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-38-28(20)17-33(3)30(37)32-24-14-12-23(31)13-15-24/h4-15,20-21,28,35H,16-19H2,1-3H3,(H,32,37)/t20-,21-,28+/m1/s1	C30H34FN3O4	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	CYZHERASHFZITE-CJYOKPGZSA-N				lincs	LSM-8749;	;formula	C30H34FN3O4
chebi:85597				N-hydroxytetradecenoylsphingosine-1-phosphocholine		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	688.958482	SM(d18:1/14:1(OH))	C37H73N2O7P		chebi:17636		formula	C37H73N2O7P
chebi:106564				N-[(4S,7R,8S)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		471.633	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4CCCC4	C27H41N3O4	AMXKABWGEBMLDF-HHJKRLRDSA-N	InChI=1S/C27H41N3O4/c1-18-14-30(15-20-7-5-6-8-20)19(2)17-34-24-12-11-22(28-26(31)21-9-10-21)13-23(24)27(32)29(3)16-25(18)33-4/h11-13,18-21,25H,5-10,14-17H2,1-4H3,(H,28,31)/t18-,19+,25-/m1/s1		chebi:24995		lincs	LSM-17922;	;formula	C27H41N3O4
chebi:95631				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		InChI=1S/C23H35N5O5S/c1-17-7-9-21(10-8-17)34(31,32)26(4)14-22-18(2)13-27(19(3)15-29)23(30)6-5-11-28-20(16-33-22)12-24-25-28/h7-10,12,18-19,22,29H,5-6,11,13-16H2,1-4H3/t18-,19+,22-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO	PBQVTRJHSYIUGU-XQBPLPMBSA-N	C23H35N5O5S	493.621		chebi:24995		lincs	LSM-7010;	;formula	C23H35N5O5S
chebi:16358		chebi:11013	chebi:18708	chebi:356		(R)-vicianin		O[C@H]1CO[C@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	(R)-vicianin	427.40254	YYYCJNDALLBNEG-HTSYZHAISA-N	InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18+,19+/m0/s1	(R)-Vicianin	C19H25NO10	(2R)-[beta-L-arabinopyranosyl-(1->6)-beta-D-glucopyranosyloxy](phenyl)acetonitrile				cas	155-57-7;	;kegg	C01870;	;knapsack	C00001458;	;formula	C19H25NO10
chebi:45603				3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide		3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide	285.27756	C10H11N3O5S	3-NITRO-4-(2-OXO-PYRROLIDIN-1-YL)-BENZENESULFONAMIDE		chebi:35358	chebi:74223		pdbechem	SG1;	;formula	C10H11N3O5S
chebi:121945				N-(2,2,4-trimethyl-3H-benzofuran-7-yl)benzenesulfonamide		CC1=C2CC(OC2=C(C=C1)NS(=O)(=O)C3=CC=CC=C3)(C)C	317.404	InChI=1S/C17H19NO3S/c1-12-9-10-15(16-14(12)11-17(2,3)21-16)18-22(19,20)13-7-5-4-6-8-13/h4-10,18H,11H2,1-3H3	C17H19NO3S	XZCATKHLALMKMP-UHFFFAOYSA-N		chebi:35358		lincs	LSM-33388;	;formula	C17H19NO3S
chebi:94955				5-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(phenylmethyl)sulfonyl-4-pyrimidinecarboxamide		CCC1=NN=C(S1)NC(=O)C2=NC(=NC=C2Cl)S(=O)(=O)CC3=CC=CC=C3	KQXGUMFOKFQRCK-UHFFFAOYSA-N	423.900	InChI=1S/C16H14ClN5O3S2/c1-2-12-21-22-15(26-12)20-14(23)13-11(17)8-18-16(19-13)27(24,25)9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,20,22,23)	C16H14ClN5O3S2		chebi:48438		lincs	LSM-6174;	;formula	C16H14ClN5O3S2
chebi:124616				N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-thiophenesulfonamide		InChI=1S/C24H33N3O5S2/c1-16-12-27(17(2)15-28)24(29)20-11-19(25-34(30,31)23-5-4-10-33-23)8-9-21(20)32-22(16)14-26(3)13-18-6-7-18/h4-5,8-11,16-18,22,25,28H,6-7,12-15H2,1-3H3/t16-,17+,22-/m0/s1	C24H33N3O5S2	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CS3)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	507.669	VMAGSIYNIDXVES-JKSBSHDWSA-N		chebi:35358		lincs	LSM-36058;	;formula	C24H33N3O5S2
chebi:105909				2-[[2-[(2,5-dimethylphenyl)sulfonylamino]-1-oxoethyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide		CC1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)CNS(=O)(=O)C3=C(C=CC(=C3)C)C	C20H25N3O4S2	NBFOIWUHSGFVNS-UHFFFAOYSA-N	InChI=1S/C20H25N3O4S2/c1-11-5-7-14-15(8-11)28-20(18(14)19(21)25)23-17(24)10-22-29(26,27)16-9-12(2)4-6-13(16)3/h4,6,9,11,22H,5,7-8,10H2,1-3H3,(H2,21,25)(H,23,24)	435.563		chebi:22475		lincs	LSM-17270;	;formula	C20H25N3O4S2
chebi:120334				2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]-2-oxanyl]acetic acid methyl ester		COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)OC	PJOLWCYMJOXMFX-CFVMTHIKSA-N	C16H23NO7S	373.423	InChI=1S/C16H23NO7S/c1-22-11-3-6-13(7-4-11)25(20,21)17-14-8-5-12(9-16(19)23-2)24-15(14)10-18/h3-4,6-7,12,14-15,17-18H,5,8-10H2,1-2H3/t12-,14+,15-/m0/s1				lincs	LSM-31777;	;formula	C16H23NO7S
chebi:108008				3-methoxybenzoic acid [[amino-(4-nitrophenyl)methylidene]amino] ester		C15H13N3O5	InChI=1S/C15H13N3O5/c1-22-13-4-2-3-11(9-13)15(19)23-17-14(16)10-5-7-12(8-6-10)18(20)21/h2-9H,1H3,(H2,16,17)	VJBZAAZOQSCECH-UHFFFAOYSA-N	COC1=CC=CC(=C1)C(=O)ON=C(C2=CC=C(C=C2)[N+](=O)[O-])N	315.281		chebi:25238		lincs	LSM-19385;	;formula	C15H13N3O5
chebi:42907				N-[2-oxo-3-((E)-phenyl\{[4-(piperidin-1-ylmethyl)phenyl]imino\}methyl)-2,6-dihydro-1H-indol-5-yl]ethanesulfonamide		N-{(3S)-2-oxo-3-[(Z)-phenyl{[4-(piperidin-1-ylmethyl)phenyl]imino}methyl]-2,3-dihydro-1H-indol-5-yl}ethanesulfonamide	InChI=1S/C29H32N4O3S/c1-2-37(35,36)32-24-15-16-26-25(19-24)27(29(34)31-26)28(22-9-5-3-6-10-22)30-23-13-11-21(12-14-23)20-33-17-7-4-8-18-33/h3,5-6,9-16,19,27,32H,2,4,7-8,17-18,20H2,1H3,(H,31,34)/b30-28+/t27-/m0/s1	516.65554	SGZZQKMOFHIDKW-MCKMWFOCSA-N	[H]N1C(=O)[C@@]([H])(c2c([H])c(N([H])S(=O)(=O)C([H])([H])C([H])([H])[H])c([H])c([H])c12)C(=N\\c1c([H])c([H])c(c([H])c1[H])C([H])([H])N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])\\c1c([H])c([H])c([H])c([H])c1[H]	N-[2-oxo-3-((E)-phenyl{[4-(piperidin-1-ylmethyl)phenyl]imino}methyl)-2,6-dihydro-1H-indol-5-yl]ethanesulfonamide	C29H32N4O3S		chebi:35358		pdbechem	H1N;	;formula	C29H32N4O3S
chebi:35227		chebi:33097	chebi:20461	chebi:34431		4-nitrotoluene		1-methyl-4-nitrobenzene	4-methylnitrobenzene	Cc1ccc(cc1)[N+]([O-])=O	InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3	PNT	ZPTVNYMJQHSSEA-UHFFFAOYSA-N	4-Nitrotoluol	para-Nitrotoluol	137.13600	C7H7NO2	p-methylnitrobenzene	p-nitrotoluene	4-Nitrotoluene	1-Methyl-4-nitrobenzene				beilstein	1906911;	;kegg	C14394;	;gmelin	26926;	;formula	137.13600	C7H7NO2;	;cas	99-99-0;	;pmid	21895789	23389716	9139924;	;reaxys	1906911
chebi:20092		chebi:29482		3-isopropylbut-3-enoic acid		3-Isopropylbut-3-enoic acid	CC(C)C(=C)CC(O)=O	128.169	C7H12O2	3-isopropylbut-3-enoic acid	WAQITWDITIAIFA-UHFFFAOYSA-N	InChI=1S/C7H12O2/c1-5(2)6(3)4-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)		chebi:35819		cas	65860-53-9;	;um-bbd_compid	c0684;	;kegg	C11950;	;formula	C7H12O2
chebi:28682		chebi:7159	chebi:21570		N-acetyl-O-demethylpuromycin		N-Acetyl-O-demethylpuromycin	CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)[C@H]1O	InChI=1S/C23H29N7O6/c1-12(32)27-15(8-13-4-6-14(33)7-5-13)22(35)28-17-16(9-31)36-23(19(17)34)30-11-26-18-20(29(2)3)24-10-25-21(18)30/h4-7,10-11,15-17,19,23,31,33-34H,8-9H2,1-3H3,(H,27,32)(H,28,35)/t15-,16+,17+,19+,23+/m0/s1	ZMYRMMCUDKHWQQ-PXBBLBRZSA-N	N-acetyl-O-demethylpuromycin	C23H29N7O6	499.521		chebi:26404		kegg	C07031;	;formula	C23H29N7O6
chebi:120787				4-[2-[1-[4-(2-furanylmethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid		C20H19N3O5S	ZUPDYIPPXNCFBE-UHFFFAOYSA-N	CC(=NNC1=CC=C(C=C1)C(=O)O)C2=CC=C(C=C2)S(=O)(=O)NCC3=CC=CO3	InChI=1S/C20H19N3O5S/c1-14(22-23-17-8-4-16(5-9-17)20(24)25)15-6-10-19(11-7-15)29(26,27)21-13-18-3-2-12-28-18/h2-12,21,23H,13H2,1H3,(H,24,25)	413.449		chebi:35358		lincs	LSM-32229;	;formula	C20H19N3O5S
chebi:101578				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		501.575	XWECZACFMCVSEP-NAZHIZFTSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5	C29H31N3O5	InChI=1S/C29H31N3O5/c1-18(20-5-3-2-4-6-20)31-28(35)16-22-15-24-23-14-21(32-27(34)13-19-9-11-30-12-10-19)7-8-25(23)37-29(24)26(17-33)36-22/h2-12,14,18,22,24,26,29,33H,13,15-17H2,1H3,(H,31,35)(H,32,34)/t18-,22+,24+,26-,29-/m0/s1				lincs	LSM-12941;	;formula	C29H31N3O5
chebi:102739				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S,3S,6S)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		475.443	InChI=1S/C23H23F2N3O6/c24-14-2-4-16(25)18(8-14)28-23(31)27-17-5-3-15(34-21(17)11-29)9-22(30)26-10-13-1-6-19-20(7-13)33-12-32-19/h1-8,15,17,21,29H,9-12H2,(H,26,30)(H2,27,28,31)/t15-,17+,21-/m1/s1	C1OC2=C(O1)C=C(C=C2)CNC(=O)C[C@H]3C=C[C@@H]([C@H](O3)CO)NC(=O)NC4=C(C=CC(=C4)F)F	C23H23F2N3O6	VZUMNNKKGVSTKF-LDBYXDLTSA-N				lincs	LSM-14085;	;formula	C23H23F2N3O6
chebi:100252				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-methoxyacetamide		InChI=1S/C21H28N2O7/c1-27-12-19(25)22-13-2-3-17-15(8-13)16-9-14(29-18(11-24)21(16)30-17)10-20(26)23-4-6-28-7-5-23/h2-3,8,14,16,18,21,24H,4-7,9-12H2,1H3,(H,22,25)/t14-,16+,18-,21-/m1/s1	420.457	YLZXNIXKCHRFQK-HRWHDRTOSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)N4CCOCC4	C21H28N2O7				lincs	LSM-11627;	;formula	C21H28N2O7
chebi:103856				2-(1-adamantyl)acetic acid 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-4-methyl-5-thiazol-3-iumyl]ethyl ester		CC1=C(SC=[N+]1CC(=O)C2=CC=C(C=C2)Br)CCOC(=O)CC34CC5CC(C3)CC(C5)C4	C26H31BrNO3S	InChI=1S/C26H31BrNO3S/c1-17-24(32-16-28(17)15-23(29)21-2-4-22(27)5-3-21)6-7-31-25(30)14-26-11-18-8-19(12-26)10-20(9-18)13-26/h2-5,16,18-20H,6-15H2,1H3/q+1	NOLFVWIVGUIDAF-UHFFFAOYSA-N	517.500		chebi:76224		lincs	LSM-15207;	;formula	C26H31BrNO3S
chebi:107989				2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoic acid thiophen-2-ylmethyl ester		HFEGLUYENROKRX-UHFFFAOYSA-N	C1COC2=C(O1)C=CC(=C2)S(=O)(=O)NC3=CC=CC=C3C(=O)OCC4=CC=CS4	431.485	InChI=1S/C20H17NO6S2/c22-20(27-13-14-4-3-11-28-14)16-5-1-2-6-17(16)21-29(23,24)15-7-8-18-19(12-15)26-10-9-25-18/h1-8,11-12,21H,9-10,13H2	C20H17NO6S2		chebi:36054		lincs	LSM-19366;	;formula	C20H17NO6S2
chebi:77369				1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine		1-palmitoyl-2-acyl-sn-phosphatidylcholine	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	C25H49NO8PR	1-hexadecanoyl-2-acyl-sn-glycero-3-phosphocholine	1-hexadecanoyl-2-acyl-sn-phosphatidylcholine		chebi:57643		formula	C25H49NO8PR
chebi:58700				6-(alpha-D-glucosazaniumyl)-1D-myo-inositol		(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-azaniumyl-2-deoxy-alpha-D-glucopyranoside	6-(alpha-D-glucosaminyl)-1D-myo-inositol	[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	HEPUIGACZYVUCD-YZRQSVRMSA-O	InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/p+1/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1	342.31970	6-O-(2-azaniumyl-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol	C12H24NO10				formula	C12H24NO10
chebi:47360				(2S,8S)-8-benzyl-2-(4-bromobenzyl)-2-hydroperoxy-6-(4-hydroxyphenyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one		(2S,8R)-8-BENZYL-2-(4-BROMOBENZYL)-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE	C26H22BrN3O4	(2S,8S)-8-benzyl-2-(4-bromobenzyl)-2-hydroperoxy-6-(4-hydroxyphenyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one	UCEOLAINXJPTDK-NVQXNPDNSA-N	[H]OO[C@@]1(N=C2N(C([H])=C(N([H])[C@@]2([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c2c([H])c([H])c(O[H])c([H])c2[H])C1=O)C([H])([H])c1c([H])c([H])c(Br)c([H])c1[H]	520.37470	InChI=1S/C26H22BrN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28,31,33H,14-15H2/t22-,26-/m0/s1		chebi:35924		pdbechem	CZB;	;formula	C26H22BrN3O4
chebi:58680				O-phosphonatooxy-D-serine(2-)		[NH3+][C@H](COP([O-])([O-])=O)C([O-])=O	183.05660	C3H6NO6P	InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m1/s1	(2R)-2-azaniumyl-3-(phosphonatooxy)propanoate	BZQFBWGGLXLEPQ-UWTATZPHSA-L		chebi:67032		formula	C3H6NO6P
chebi:124642				1-[[(2S,3S)-8-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		601.116	C29H33ClN4O6S	JEFIXRBRGXHONI-ASHZAFPQSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO	InChI=1S/C29H33ClN4O6S/c1-19-16-34(20(2)18-35)28(36)25-15-23(32-41(38,39)24-12-9-21(30)10-13-24)11-14-26(25)40-27(19)17-33(3)29(37)31-22-7-5-4-6-8-22/h4-15,19-20,27,32,35H,16-18H2,1-3H3,(H,31,37)/t19-,20+,27+/m0/s1		chebi:35358		lincs	LSM-36084;	;formula	C29H33ClN4O6S
chebi:111886				4-chloro-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		PRLREIFIMPFNBP-DGGJZMOXSA-N	C24H32ClN3O5S	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C	510.048	InChI=1S/C24H32ClN3O5S/c1-16-13-27(3)17(2)15-33-22-11-8-19(12-21(22)24(29)28(4)14-23(16)32-5)26-34(30,31)20-9-6-18(25)7-10-20/h6-12,16-17,23,26H,13-15H2,1-5H3/t16-,17+,23+/m1/s1		chebi:24995		lincs	LSM-23299;	;formula	C24H32ClN3O5S
chebi:41016				3-methyl-5-sulfopyrrolidine-2-carboxylic acid		(3R,5S)-3-methyl-5-sulfo-D-proline	PZCKFQRRNSACOM-MROZADKFSA-N	InChI=1S/C6H11NO5S/c1-3-2-4(13(10,11)12)7-5(3)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)(H,10,11,12)/t3-,4+,5-/m1/s1	209.22128	C6H11NO5S	[H]OC(=O)[C@]1([H])N([H])[C@]([H])(C([H])([H])[C@@]1([H])C([H])([H])[H])S(=O)(=O)O[H]	3-METHYL-5-SULFO-PYRROLIDINE-2-CARBOXYLIC ACID		chebi:46701	chebi:46782		pdbechem	BG3;	;formula	C6H11NO5S
chebi:115208				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=N4	552.687	C29H36N4O5S	InChI=1S/C29H36N4O5S/c1-21-17-33(18-24-10-8-9-15-30-24)22(2)20-38-27-14-13-23(31-39(35,36)25-11-6-5-7-12-25)16-26(27)29(34)32(3)19-28(21)37-4/h5-16,21-22,28,31H,17-20H2,1-4H3/t21-,22-,28+/m0/s1	GRFOSLOREGQSPJ-RXYILKCJSA-N		chebi:24995		lincs	LSM-26667;	;formula	C29H36N4O5S
chebi:106591				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		FNWJNXZWDLFJNZ-BVFVYWQFSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4	479.612	InChI=1S/C28H37N3O4/c1-19-15-31(16-21-8-6-5-7-9-21)20(2)18-35-25-13-12-23(29-27(32)22-10-11-22)14-24(25)28(33)30(3)17-26(19)34-4/h5-9,12-14,19-20,22,26H,10-11,15-18H2,1-4H3,(H,29,32)/t19-,20+,26-/m1/s1	C28H37N3O4		chebi:24995		lincs	LSM-17949;	;formula	C28H37N3O4
chebi:88768				CE(18:1(11Z))		Cholesterol Ester(18:1)	Cholesteryl 1-vaccenoic acid	O([C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(CCCCCCCCC/C=C\\CCCCCC)=O	Cholesterol 1-(11Z-octadecenoic acid)	Cholesterol Ester(18:1n7/0:0)	CE(18:1/0:0)	Cholesterol 1-(11Z-octadecenoate)	Cholesteryl 1-(11Z-octadecenoic acid)	Cholesteryl 1-(11Z-octadecenoate)	Cholest-5-en-3beta-yl (11Z-octadecenoate	18:1(11Z) Cholesterol ester	Cholesterol 1-(11Z-octadecenoate	Cholesterol 1-(11Z-octadecenoic acid	CE(18:1w7/0:0)	Cholesteryl 1-(11Z-octadecenoate	Cholesterol 1-vaccenoic acid	Cholest-5-en-3beta-yl (11Z-octadecenoic acid	1-Vaccenoyl-cholesterol	Cholesteryl 1-(11Z-octadecenoic acid	C45H78O2	InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h12-13,26,35-36,38-42H,7-11,14-25,27-34H2,1-6H3/b13-12-/t36-,38+,39?,40?,41?,42?,44+,45-/m1/s1	Cholesteryl 1-vaccenoate	CE(18:1)	Cholest-5-en-3beta-yl (11Z-octadecenoate)	Cholesterol Ester(18:1w7/0:0)	Cholesterol Ester(18:1/0:0)	BNQAKMBVXYXXED-XZMNDPPTSA-N	Cholesterol 1-vaccenoate	651.101	CE(18:1n7/0:0)	(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (11Z)-octadec-11-enoate		chebi:132001		hmdb	HMDB05189;	;pmid	21359215;	;formula	C45H78O2
chebi:70448				deapio-platycodin D3		C58H94O29	InChI=1S/C58H94O29/c1-22-44(84-48-40(73)33(66)26(63)17-78-48)39(72)43(76)49(81-22)85-45-34(67)27(64)18-79-51(45)87-52(77)58-12-11-53(2,3)13-24(58)23-7-8-30-54(4)14-25(62)46(57(20-60,21-61)31(54)9-10-55(30,5)56(23,6)15-32(58)65)86-50-42(75)38(71)36(69)29(83-50)19-80-47-41(74)37(70)35(68)28(16-59)82-47/h7,22,24-51,59-76H,8-21H2,1-6H3/t22-,24-,25-,26+,27-,28+,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45+,46-,47+,48-,49-,50-,51-,54+,55+,56+,58+/m0/s1	QDTKFVBGHXCISC-UEZGXTIOSA-N	[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O	1255.34960				pmid	20939516;	;formula	C58H94O29
chebi:63948				trimethyltin		Me3SnH	InChI=1S/3CH3.Sn.H/h3*1H3;;	trimethyltin hydride	HSnMe3	[H][Sn](C)(C)C	164.82200	UKHQRARQNZOXRL-UHFFFAOYSA-N	trimethylstannane	C3H10Sn				cas	17272-57-0	1631-73-8;	;pmid	21804822	21672578	22130242	21979070	21871932	21414367	22309794	21688048	22245015	21378284	22108043;	;formula	C3H10Sn;	;reaxys	4123006
chebi:125125				(1S,5R)-7-[4-(3-pyridinyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide		C1[C@@H]2C([C@@H](N2)CN1C(=O)NC3=CC=C(C=C3)C(F)(F)F)C4=CC=C(C=C4)C5=CN=CC=C5	LOIQDMHBCOWTFT-CBQGHPETSA-N	438.446	C24H21F3N4O	InChI=1S/C24H21F3N4O/c25-24(26,27)18-7-9-19(10-8-18)29-23(32)31-13-20-22(21(14-31)30-20)16-5-3-15(4-6-16)17-2-1-11-28-12-17/h1-12,20-22,30H,13-14H2,(H,29,32)/t20-,21+,22?				lincs	LSM-36587;	;formula	C24H21F3N4O
chebi:119322				LSM-30771		C33H36FN3O4	InChI=1S/C33H36FN3O4/c1-21-17-37(22(2)19-38)33(40)31-30(27-11-7-8-12-28(27)36(31)4)26-10-6-5-9-24(26)20-41-29(21)18-35(3)32(39)23-13-15-25(34)16-14-23/h5-16,21-22,29,38H,17-20H2,1-4H3/t21-,22+,29-/m1/s1	RTAWYMNQWKWMFE-UETOGOEVSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N2C)[C@@H](C)CO	557.656		chebi:46867		lincs	LSM-30771;	;formula	C33H36FN3O4
chebi:37966				4H-pyran-4-one		4-oxo-4H-pyran	C5H4O2	4H-pyran-4-one	4-Pyrone	96.08406	gamma-pyrone	O=c1ccocc1	InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H	Pyran-4-one	CVQUWLDCFXOXEN-UHFFFAOYSA-N		chebi:131906		cas	108-97-4;	;beilstein	105293;	;reaxys	105293;	;formula	C5H4O2;	;pmid	24133980	24113013
chebi:16411		chebi:24802	chebi:5905		indole-3-acetic acid		C10H9NO2	175.18400	(Indol-3-yl)acetate	3-Indolylessigsaeure	IAA	Indoleacetic acid	heteroauxin	SEOVTRFCIGRIMH-UHFFFAOYSA-N	1H-indol-3-ylacetic acid	OC(=O)Cc1c[nH]c2ccccc12	(indol-3-yl)acetic acid	IES	Indole-3-acetic acid	InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)	2-(indol-3-yl)ethanoic acid		chebi:24803	chebi:25384		wikipedia	Indole-3-acetic_acid;	;pdbechem	IAC;	;kegg	C00954;	;formula	C10H9NO2;	;cas	87-51-4;	;knapsack	C00000100;	;pmid	23545355	13610897	24285754;	;beilstein	143358;	;hmdb	HMDB00197;	;gmelin	143197;	;drugbank	DB07950;	;reaxys	143358
chebi:31134				5-Hydroxyconiferaldehyde		C10H10O4	COc1cc(\\C=C\\C=O)cc(O)c1O	194.184	(E)-5-hydroxyconiferaldehyde	InChI=1S/C10H10O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-6,12-13H,1H3/b3-2+	IEHPLRVWOHZKCS-NSCUHMNNSA-N	5-Hydroxyconiferaldehyde		chebi:51683		cas	249647-14-1;	;kegg	C12204;	;knapsack	C00007611;	;formula	C10H10O4
chebi:130905				(6R,7S,8R)-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		MEZRSQVRRGLIAD-HFMPRLQTSA-N	C24H31N3O4	425.522	CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CN4CCOCC4	InChI=1S/C24H31N3O4/c1-2-3-4-5-18-6-8-19(9-7-18)24-20-14-26(16-23(30)27(20)21(24)17-28)22(29)15-25-10-12-31-13-11-25/h6-9,20-21,24,28H,2-3,10-17H2,1H3/t20-,21-,24-/m0/s1				lincs	LSM-42454;	;formula	C24H31N3O4
chebi:105083				LSM-16446		428.463	INXWVCJVINUPKX-UHFFFAOYSA-N	C20H20N4O5S	CCOC(=O)CC1C(=O)NCCN1C(=O)C2=CC3=C(S2)N=C4C(=CC=CN4C3=O)C	InChI=1S/C20H20N4O5S/c1-3-29-15(25)10-13-17(26)21-6-8-23(13)20(28)14-9-12-18(30-14)22-16-11(2)5-4-7-24(16)19(12)27/h4-5,7,9,13H,3,6,8,10H2,1-2H3,(H,21,26)				lincs	LSM-16446;	;formula	C20H20N4O5S
chebi:81922				flusilazole		InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3	di(4-fluorophenyl)(1,2,4-triazole-2-ylmethyl)methylsilane	bis(4-fluorophenyl)(methyl)(1H-1,2,4-triazol-1-ylmethyl)silane	C16H15F2N3Si	315.39270	FQKUGOMFVDPBIZ-UHFFFAOYSA-N	1-{[bis(4-fluorophenyl)(methyl)silyl]methyl}-1H-1,2,4-triazole	DPX-H 6573	flusilazol	1-[[bis(4-fluorophenyl)methylsilyl]methyl]-1H-1,2,4-triazole	Nustar	C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1				wikipedia	Flusilazole;	;pesticides	flusilazole;	;kegg	C18733;	;hmdb	HMDB39815;	;formula	C16H15F2N3Si;	;cas	85509-19-9	96827-34-8;	;patent	US4510136	EP68813;	;agr	IND91051285	IND90014030	IND20337341	IND20616435	IND91021305;	;pmid	21238576	21290102	22382673	25149233	23657738	17187383;	;reaxys	5824097
chebi:111836				N-[(5S,6R,9R)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C25H39N3O6S	509.661	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCCC3	JGDPUHQSCGHVAS-PMAPCBKXSA-N	InChI=1S/C25H39N3O6S/c1-17-14-28(24(29)19-9-7-6-8-10-19)18(2)16-34-22-13-20(26-35(5,31)32)11-12-21(22)25(30)27(3)15-23(17)33-4/h11-13,17-19,23,26H,6-10,14-16H2,1-5H3/t17-,18-,23-/m1/s1		chebi:24995		lincs	LSM-23249;	;formula	C25H39N3O6S
chebi:64431				phosphatidylcholine 40:6		C48H84NO8P	GPCho(40:6)	PC(40:6)	[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O	PC 40:6		chebi:57643		pmid	19347970;	;formula	C48H84NO8P
chebi:107201				4-[[3-oxo-3-(3-pyridinyl)prop-1-enyl]amino]-N-(2-quinoxalinyl)benzenesulfonamide		C1=CC=C2C(=C1)N=CC(=N2)NS(=O)(=O)C3=CC=C(C=C3)NC=CC(=O)C4=CN=CC=C4	WCNNPCOXUROICN-UHFFFAOYSA-N	C22H17N5O3S	431.469	InChI=1S/C22H17N5O3S/c28-21(16-4-3-12-23-14-16)11-13-24-17-7-9-18(10-8-17)31(29,30)27-22-15-25-19-5-1-2-6-20(19)26-22/h1-15,24H,(H,26,27)		chebi:35358		lincs	LSM-18555;	;formula	C22H17N5O3S
chebi:68342				beta-(3,4-dihydroxyphenyl)ethyl-4-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1->2)]-beta-D-glucopyranoside		MNAIMEPYDVJSJU-WLJWCVHXSA-N	C28H34O15	[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H](CO)O[C@H]1OCCc1ccc(O)c(O)c1	fucatoside A	610.56060	InChI=1S/C28H34O15/c29-11-20-23(42-21(35)6-3-14-1-4-16(31)18(33)9-14)22(36)24(43-27-25(37)28(38,12-30)13-40-27)26(41-20)39-8-7-15-2-5-17(32)19(34)10-15/h1-6,9-10,20,22-27,29-34,36-38H,7-8,11-13H2/b6-3+/t20-,22+,23-,24-,25+,26-,27+,28-/m1/s1		chebi:24689		pmid	21261296;	;formula	C28H34O15
chebi:2566				alendronate sodium trihydrate		Arendal	C4H12NO7P2.3H2O.Na	C4H18NNaO10P2	DCSBSVSZJRSITC-UHFFFAOYSA-M	InChI=1S/C4H13NO7P2.Na.3H2O/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;3*1H2/q;+1;;;/p-1	sodium hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate trihydrate	Adronat	Alendros	O.O.O.[Na+].NCCCC(O)(P(O)(O)=O)P(O)([O-])=O	Monosodium (4-amino-1-hydroxybutylidene)bisphosphonate trihydrate	Fosamax	325.12370				wikipedia	Alendronic_acid;	;kegg	D00939;	;formula	C4H12NO7P2.3H2O.Na	C4H18NNaO10P2;	;cas	121268-17-5;	;drugbank	DB00630;	;reaxys	13434693;	;pmid	25607347	19539104
chebi:17016		chebi:13142	chebi:6272	chebi:21361		L-methionine S-oxide		165.21178	QEFRNWWLZKMPFJ-YGVKFDHGSA-N	L-Methionine S-oxide	L-methionine S-oxide	CS(=O)CC[C@H](N)C(O)=O	(2S)-2-amino-4-(methylsulfinyl)butanoic acid	InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1	methionine S-oxide	C5H11NO3S	L-methionine sulfoxide		chebi:49033		cas	3226-65-1;	;beilstein	1723794;	;kegg	C02989;	;formula	C5H11NO3S
chebi:71714				phosphatidylethanolamine 32:3		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	PE 32:3	phosphatidylethanolamine(32:3)	PE(32:3)	C37H68NO8P		chebi:64612		formula	C37H68NO8P
chebi:32565				lysinium(2+)		InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2	KDXKERNSBIXSRK-UHFFFAOYSA-P	lysine dication	C6H16N2O2	1-carboxypentane-1,5-diaminium	[NH3+]CCCCC([NH3+])C(O)=O	148.20352	lysinium(2+)	lysinediium				formula	C6H16N2O2
chebi:61021				sulfapyridine hydroxylamine		ONc1ccc(cc1)S(=O)(=O)Nc1ccccn1	265.28800	4-(hydroxyamino)-N-(pyridin-2-yl)benzenesulfonamide	C11H11N3O3S	AOXBYIPVNKSIPQ-UHFFFAOYSA-N	InChI=1S/C11H11N3O3S/c15-13-9-4-6-10(7-5-9)18(16,17)14-11-3-1-2-8-12-11/h1-8,13,15H,(H,12,14)		chebi:35358		pmid	20159253;	;formula	C11H11N3O3S
chebi:34939				prostaglandin D3		ANOICLBSJIMQTA-WXGBOJPQSA-N	9S,15S-Dihydroxy-11-oxo-5Z,13E,17Z-prostatrienoic acid	350.44920	InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1	CC\\C=C/C[C@H](O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC(O)=O)[C@@H](O)CC1=O	Prostaglandin D3	C20H30O5	(5Z,13E,15S,17Z)-9alpha,15-dihydroxy-11-oxoprosta-5,13,17-trien-1-oic acid	(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dien-1-yl]-3-oxocyclopentyl]hept-5-enoic acid		chebi:26337		kegg	C13802;	;hmdb	HMDB03034;	;formula	C20H30O5;	;lipid_maps_instance	LMFA03010142;	;cas	71902-47-1;	;reaxys	5995201;	;pmid	23595524	23833568	230492
chebi:73201				17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucuronoside		BHYDXVJSMVVTCR-JHZMAZKOSA-N	C32H45NO13	InChI=1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30-,31-,32+/m1/s1	651.69860	[H][C@]12CC[C@]3(C)[C@@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	(17alpha)-17-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]estra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid		chebi:26763		metacyc	ALPHA-N-ACETYL-ETCETERA-ESTRADIOL-GLUCUR;	;formula	C32H45NO13
chebi:9229				Spinoside A		Spinoside A	UODJOGKPOAZZHT-OCCINUARSA-N	C39H56O12	CC(=O)O[C@H]1CO[C@@H](O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O)C(=O)C5(C)C)[C@]4(C)CC[C@]3(C)[C@H]2[C@@](C)(O)C(=O)\\C=C\\C(C)(C)O)[C@H](OC(C)=O)[C@H]1O	InChI=1S/C39H56O12/c1-20(40)49-26-19-48-33(30(29(26)44)50-21(2)41)51-25-18-38(9)27-12-11-22-23(17-24(42)32(45)35(22,5)6)36(27,7)15-16-37(38,8)31(25)39(10,47)28(43)13-14-34(3,4)46/h11,13-14,17,23,25-27,29-31,33,42,44,46-47H,12,15-16,18-19H2,1-10H3/b14-13+/t23-,25-,26+,27-,29+,30-,31+,33+,36+,37-,38+,39+/m1/s1	716.856				cas	119626-74-3;	;kegg	C08809;	;formula	C39H56O12
chebi:58245				dAMP(2-)		C10H12N5O6P	2'-deoxyadenosine 5'-monophosphate	KHWCHTKSEGGWEX-RRKCRQDMSA-L	dAMP	InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1	2'-deoxy-5'-O-phosphonatoadenosine	329.20590	Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1				beilstein	3573917;	;reaxys	3573917;	;formula	C10H12N5O6P;	;metacyc	DAMP
chebi:67253				alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol		6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-1-O-[{[{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-alpha-D-glucopyranose	beta-D-galactofuranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-1-O-[{[{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-alpha-D-glucopyranose	1208.47900	C64H107NO16P2	alpha-L-Rha-(1->3)-alpha-D-GlcNAc-1-diphospho-trans,octacis-decaprenol	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CCC=C(C)C)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C64H107NO16P2/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-76-82(72,73)81-83(74,75)80-63-57(65-55(13)67)62(59(69)56(43-66)78-63)79-64-61(71)60(70)58(68)54(12)77-64/h23,25,27,29,31,33,35,37,39,41,54,56-64,66,68-71H,14-22,24,26,28,30,32,34,36,38,40,42-43H2,1-13H3,(H,65,67)(H,72,73)(H,74,75)/b45-25+,46-27-,47-29-,48-31-,49-33-,50-35-,51-37-,52-39-,53-41-/t54-,56+,57+,58-,59+,60+,61+,62+,63+,64-/m0/s1	LTCQFZLIKIMFIG-DRJIPIRHSA-N	alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,octacis-decaprenol		chebi:26185		pmid	18055597	16952951;	;formula	C64H107NO16P2;	;metacyc	CPD-12028
chebi:72902				cardiolipin 72:10(2-)		CL 72:10	C81H136O17P2		chebi:62237		pmid	18454555	18373617	18703489;	;formula	C81H136O17P2
chebi:36332				hispidin		6-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-4-hydroxy-2H-pyran-2-one	C=1C(OC(=CC1O)/C=C/C2=CC=C(C(=C2)O)O)=O	C13H10O5	hispidin	246.216	6-(3,4-dihydroxystyryl)-4-hydroxy-2-pyrone	InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1+	SGJNQVTUYXCBKH-HNQUOIGGSA-N	6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one		chebi:75885		beilstein	1288087;	;cas	555-55-5;	;formula	C13H10O5
chebi:27765		chebi:18736	chebi:379		(S)-3-hydroxy-3-methyl-2-oxopentanoate		(3S)-3-hydroxy-3-methyl-2-oxopentanoate	145.13330	(S)-3-hydroxy-3-methyl-2-oxovalerate	CC[C@](C)(O)C(=O)C([O-])=O	(S)-3-Hydroxy-3-methyl-2-oxopentanoate	InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1	YJVOWRAWFXRESP-LURJTMIESA-M	C6H9O4		chebi:53338		kegg	C06005;	;formula	C6H9O4
chebi:125320				(3S)-1-[(4-methyl-5-isoquinolinyl)sulfonyl]-3-pyrrolidinamine		LEVLNVWBEBXEIX-LBPRGKRZSA-N	C14H17N3O2S	291.370	CC1=C2C(=CN=C1)C=CC=C2S(=O)(=O)N3CC[C@@H](C3)N	InChI=1S/C14H17N3O2S/c1-10-7-16-8-11-3-2-4-13(14(10)11)20(18,19)17-6-5-12(15)9-17/h2-4,7-8,12H,5-6,9,15H2,1H3/t12-/m0/s1				lincs	LSM-36792;	;formula	C14H17N3O2S
chebi:98878				LSM-10257		C30H35FN2O3	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=C(C=C4)F)[C@H](C)CO	InChI=1S/C30H35FN2O3/c1-21-16-33(22(2)19-34)30(35)28-11-7-6-10-27(28)26-9-5-4-8-24(26)20-36-29(21)18-32(3)17-23-12-14-25(31)15-13-23/h4-15,21-22,29,34H,16-20H2,1-3H3/t21-,22+,29+/m0/s1	490.610	KXTDYBDROYGOSG-DKGMKSHISA-N				lincs	LSM-10257;	;formula	C30H35FN2O3
chebi:106511				1-(3-chlorophenyl)-3-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33ClN4O4	489.008	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C	BTNLJZNTSQHFEG-YGKZAACZSA-N	InChI=1S/C25H33ClN4O4/c1-16-13-29(3)17(2)15-34-22-10-9-20(12-21(22)24(31)30(4)14-23(16)33-5)28-25(32)27-19-8-6-7-18(26)11-19/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17+,23+/m0/s1		chebi:24995		lincs	LSM-17869;	;formula	C25H33ClN4O4
chebi:129913				(1S,2aS,8bS)-N-(2-fluorophenyl)-1-(hydroxymethyl)-2-[1-oxo-2-(3-pyridinyl)ethyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		C25H23FN4O3	446.474	DCPQWCYFROYRQR-AKFKNWHVSA-N	C1[C@@H]2[C@@H]([C@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4N1C(=O)NC5=CC=CC=C5F	InChI=1S/C25H23FN4O3/c26-18-8-2-3-9-19(18)28-25(33)29-14-21-24(17-7-1-4-10-20(17)29)22(15-31)30(21)23(32)12-16-6-5-11-27-13-16/h1-11,13,21-22,24,31H,12,14-15H2,(H,28,33)/t21-,22-,24+/m1/s1				lincs	LSM-41464;	;formula	C25H23FN4O3
chebi:39150				4-oxopentanoate		4-oxovalerate	3-acetylpropionate	4-oxopentanoate	gamma-ketovalerate	beta-acetylpropionate	C5H7O3	JOOXCMJARBKPKM-UHFFFAOYSA-M	CC(=O)CCC([O-])=O	115.10728	4-ketovalerate	InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1	laevulinate	levulinate	levulate		chebi:25798		beilstein	3537533;	;gmelin	325844;	;reaxys	3537533;	;formula	C5H7O3
chebi:81515				1,2,3,4,6,7,8,9-Octachlorodibenzofuran		OCDF	Octachlorodibenzofuran	443.75200	Clc1c(Cl)c(Cl)c2c(oc3c(Cl)c(Cl)c(Cl)c(Cl)c23)c1Cl	PCDF 135	C12Cl8O	RHIROFAGUQOFLU-UHFFFAOYSA-N	InChI=1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15				cas	39001-02-0;	;kegg	C18113;	;formula	C12Cl8O
chebi:72674				versicolorin B		[H][C@]12OCC[C@@]1([H])c1c(O)c3C(=O)c4c(O)cc(O)cc4C(=O)c3cc1O2	InChI=1S/C18H12O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h3-5,7,18-20,23H,1-2H2/t7-,18+/m0/s1	BABJNKGTTYCTOO-ULCDLSAGSA-N	C18H12O7	(3aS,12aR)-4,6,8-trihydroxy-2,3,3a,12a-tetrahydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione	340.28370		chebi:25830		cas	4331-22-0;	;metacyc	CPD-10175;	;pmid	8368837	15932995	22648070	8999832	1731640	15184162;	;formula	C18H12O7;	;reaxys	5634236
chebi:125587				LSM-37129		CC[C@H](C)[C@@H](C(=O)N[C@@]1(CCCC=CCCC[C@](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(C)C)CS)CCCNC(=N)N)(C)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](CC3=CNC=N3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CCNC(=O)C	OQHLPAAWWGDXAW-XRJPSZMISA-N	InChI=1S/C94H163N37O22S/c1-11-51(6)70(128-77(143)59(26-21-36-112-91(102)103)119-73(139)56(23-18-33-109-88(96)97)117-74(140)57(24-19-34-110-89(98)99)120-78(144)62(39-49(2)3)122-75(141)58(25-20-35-111-90(100)101)118-76(142)61(28-29-69(136)137)116-68(135)30-38-108-53(8)134)85(151)131-94(10)32-17-15-13-12-14-16-31-93(9,130-84(150)60(27-22-37-113-92(104)105)121-83(149)67(46-154)125-79(145)63(40-50(4)5)126-87(94)153)86(152)127-65(42-55-44-107-48-115-55)81(147)123-64(41-54-43-106-47-114-54)80(146)124-66(45-132)82(148)129-71(52(7)133)72(95)138/h12-13,43-44,47-52,56-67,70-71,132-133,154H,11,14-42,45-46H2,1-10H3,(H2,95,138)(H,106,114)(H,107,115)(H,108,134)(H,116,135)(H,117,140)(H,118,142)(H,119,139)(H,120,144)(H,121,149)(H,122,141)(H,123,147)(H,124,146)(H,125,145)(H,126,153)(H,127,152)(H,128,143)(H,129,148)(H,130,150)(H,131,151)(H,136,137)(H4,96,97,109)(H4,98,99,110)(H4,100,101,111)(H4,102,103,112)(H4,104,105,113)/t51-,52+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,70-,71-,93+,94+/m0/s1	C94H163N37O22S	2195.605		chebi:15841		lincs	LSM-37129;	;formula	C94H163N37O22S
chebi:34545				Azimilide		C23H28ClN5O3	MREBEPTUUMTTIA-PCLIKHOPSA-N	Azimilide	CN1CCN(CCCCN2C(=O)CN(\\N=C\\c3ccc(o3)-c3ccc(Cl)cc3)C2=O)CC1	InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3/b25-16+	457.954				cas	149908-53-2;	;kegg	C13777;	;formula	C23H28ClN5O3
chebi:67984				Pseudoginsenoside RT1 methyl ester		941.10620	1-O-[(3beta)-3-{[6-Methyl-2-O-(alpha-D-xylopyranosyl)-beta-D-glucopyranuronosyl]oxy}-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	InChI=1S/C48H76O18/c1-43(2)15-17-48(42(59)66-40-35(57)31(53)30(52)25(20-49)62-40)18-16-46(6)22(23(48)19-43)9-10-27-45(5)13-12-28(44(3,4)26(45)11-14-47(27,46)7)63-41-37(33(55)32(54)36(64-41)38(58)60-8)65-39-34(56)29(51)24(50)21-61-39/h9,23-37,39-41,49-57H,10-21H2,1-8H3/t23-,24+,25+,26-,27+,28-,29-,30+,31-,32-,33-,34+,35+,36-,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1	[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)C(=O)OC	C48H76O18	UTOALNGAUDOJKI-IAHYJYCFSA-N				pmid	21417387;	;formula	C48H76O18
chebi:35658				pentachloro(nitrido)osmate(2-)		Cl5NOs	InChI=1S/5ClH.N.Os/h5*1H;;/q;;;;;;+3/p-5	pentachloridonitridoosmate(VI)	QUQILRYQOPYPAA-UHFFFAOYSA-I	381.50024	pentachloridonitridoosmate(2-)	[OsCl5N](2-)	Cl[Os--](Cl)(Cl)(Cl)(Cl)#N				gmelin	325766;	;formula	Cl5NOs
chebi:66916				alanine zwitterion		CC([NH3+])C([O-])=O	QNAYBMKLOCPYGJ-UHFFFAOYSA-N	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)	C3H7NO2	89.09320	2-azaniumylpropanoate	2-ammoniopropanoate				formula	C3H7NO2
chebi:116443				2-[[1-oxo-2-(phenylthio)ethyl]amino]benzoic acid methyl ester		COC(=O)C1=CC=CC=C1NC(=O)CSC2=CC=CC=C2	C16H15NO3S	301.362	InChI=1S/C16H15NO3S/c1-20-16(19)13-9-5-6-10-14(13)17-15(18)11-21-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,17,18)	OXYKUCGUWCMDHZ-UHFFFAOYSA-N		chebi:48470		lincs	LSM-27897;	;formula	C16H15NO3S
chebi:28807		chebi:19251	chebi:10499		dITP		2'-Deoxyinosine 5'-triphosphate	O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)n1cnc2c1nc[nH]c2=O	InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1	2'-Deoxyinosine-5'-triphosphate	2'-deoxyinosine 5'-(tetrahydrogen triphosphate)	deoxyinosine 5'-triphosphate	C10H15N4O13P3	492.16640	UFJPAQSLHAGEBL-RRKCRQDMSA-N		chebi:37042		beilstein	7401361;	;kegg	C01345;	;formula	C10H15N4O13P3
chebi:69278				coscinoquinol, (rel)-		InChI=1S/C31H46O2/c1-22(11-14-25-21-26(32)15-17-28(25)33)9-7-10-23(2)12-16-27-24(3)13-18-29-30(4,5)19-8-20-31(27,29)6/h11-13,15,17,21,27,29,32-33H,7-10,14,16,18-20H2,1-6H3/b22-11+,23-12-/t27-,29-,31+/m0/s1	rel-2-{(2E,7Z)-3,7-Dimethyl-9-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-2,7-nonadien-1-yl}-1,4-benzenedio	C31H46O2	FBBXOWQBMFRXRO-MEVHTVKHSA-N	[H][C@@]12CC=C(C)[C@H](C\\C=C(\\C)CCC\\C(C)=C\\Cc3cc(O)ccc3O)[C@@]1(C)CCCC2(C)C	450.69570				chemspider	9919207;	;pmid	21827183;	;formula	C31H46O2
chebi:81169				Sibiricoside B		QURPLLAPNURGHG-UHFFFAOYSA-N	InChI=1S/C50H80O24/c1-19-11-30(55)50(66-17-19)20(2)31-26(74-50)13-49(64)24-6-5-21-12-22(7-9-47(21,3)23(24)8-10-48(31,49)4)67-44-39(63)36(60)40(29(16-53)70-44)71-46-42(73-45-38(62)35(59)33(57)27(14-51)68-45)41(34(58)28(15-52)69-46)72-43-37(61)32(56)25(54)18-65-43/h5,19-20,22-46,51-64H,6-18H2,1-4H3	CC1C2C(CC3(O)C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11OCC(C)CC1O	C50H80O24	1065.15580				kegg	C17537;	;formula	C50H80O24
chebi:2483				adenosylcobyric acid		CC1=C2N3[C@H]([C@H](CC(N)=O)[C@@]2(C)CCC(O)=O)[C@]2(C)[N+]4=C([C@@H](CCC(N)=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC(N)=O)C6(C)C)[Co--]345C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O	InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1	Adenosyl cobyrinate hexaamide	5'-deoxy-5'-adenosylcobyric acid	Adenosylcobyric acid	1183.22700	AXZSUSWNAXMBBB-NQYRMHKHSA-M	adenosylcobyric acid	C55H77CoN15O11		chebi:33906		kegg	C06507;	;formula	C55H77CoN15O11
chebi:105468				N-[6-ethyl-6-methyl-2-(methylthio)-5,8-dihydropyrano[4,5]thieno[1,2-c]pyrimidin-4-yl]-N',N'-dimethylethane-1,2-diamine		C17H26N4OS2	InChI=1S/C17H26N4OS2/c1-6-17(2)9-11-12(10-22-17)24-15-13(11)14(18-7-8-21(3)4)19-16(20-15)23-5/h6-10H2,1-5H3,(H,18,19,20)	CCC1(CC2=C(CO1)SC3=NC(=NC(=C23)NCCN(C)C)SC)C	XWAXCWGQTKUVOV-UHFFFAOYSA-N	366.547				lincs	LSM-16831;	;formula	C17H26N4OS2
chebi:61710				4-\{[4-(dimethylamino)phenyl]diazenyl\}phenyl-beta-lactoside		4-(4-Dimethylaminophenylazo) beta-lactoside	C26H35N3O11	565.56960	PKTBUSPVTXIOCN-QHIUXXQWSA-N	4-{[4-(dimethylamino)phenyl]diazenyl}phenyl beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	p-(p-dimethylaminophenylazo)-phenyl-beta-lactoside	4-{[4-(dimethylamino)phenyl]diazenyl}phenyl beta-D-galactosyl-(1->4)-beta-D-glucoside	CN(C)c1ccc(cc1)N=Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1	InChI=1S/C26H35N3O11/c1-29(2)15-7-3-13(4-8-15)27-28-14-5-9-16(10-6-14)37-25-23(36)21(34)24(18(12-31)39-25)40-26-22(35)20(33)19(32)17(11-30)38-26/h3-10,17-26,30-36H,11-12H2,1-2H3/t17-,18-,19+,20+,21-,22-,23-,24-,25-,26+/m1/s1	4-{[4-(dimethylamino)phenyl]diazenyl}phenyl 4-O-beta-D-galactopyranosyl-beta-D-glucopyranoside	lac dye				cas	27597-77-9;	;pmid	803530;	;formula	C26H35N3O11;	;reaxys	72012
chebi:8480				Propanoylagmatine		186.255	InChI=1S/C8H18N4O/c1-2-7(13)11-5-3-4-6-12-8(9)10/h2-6H2,1H3,(H,11,13)(H4,9,10,12)	Propanoylagmatine	CCC(=O)NCCCCNC(N)=N	C8H18N4O	Propionylagmatine	WVTOFVPEEGNUHR-UHFFFAOYSA-N		chebi:37622		kegg	C02581;	;formula	C8H18N4O
chebi:92376				(3S)-4-oxo-3-propan-2-yl-3-(3-thiophenyl)diazetidine-1,2-dicarboxylic acid dimethyl ester		CC(C)[C@@]1(C(=O)N(N1C(=O)OC)C(=O)OC)C2=CSC=C2	312.343	JVWBEDOJCYZLKX-ZDUSSCGKSA-N	C13H16N2O5S	InChI=1S/C13H16N2O5S/c1-8(2)13(9-5-6-21-7-9)10(16)14(11(17)19-3)15(13)12(18)20-4/h5-8H,1-4H3/t13-/m0/s1				lincs	LSM-2463;	;formula	C13H16N2O5S
chebi:67529				4''-dehydro-3-hydroxyterphenyllin		3',6'-dimethoxy-1,1':4',1''-terphenyl-2',3,4-triol	C20H18O5	COc1cc(-c2ccccc2)c(OC)c(O)c1-c1ccc(O)c(O)c1	338.35390	QVPSTGJFYRHFSU-UHFFFAOYSA-N	InChI=1S/C20H18O5/c1-24-17-11-14(12-6-4-3-5-7-12)20(25-2)19(23)18(17)13-8-9-15(21)16(22)10-13/h3-11,21-23H,1-2H3		chebi:51681		reaxys	21577510;	;formula	C20H18O5;	;pmid	21486068
chebi:114189				1,3,5-trimethoxy-2-(2,4,6-trimethoxyphenyl)benzene		PKTVMNKLPFVXBH-UHFFFAOYSA-N	COC1=CC(=C(C(=C1)OC)C2=C(C=C(C=C2OC)OC)OC)OC	C18H22O6	InChI=1S/C18H22O6/c1-19-11-7-13(21-3)17(14(8-11)22-4)18-15(23-5)9-12(20-2)10-16(18)24-6/h7-10H,1-6H3	334.364				lincs	LSM-25634;	;formula	C18H22O6
chebi:66241				TMC-52D		C20H30N4O5	VMUJCCBLIGGNAX-GTPINHCMSA-N	NCCCNCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1OC1C(O)=O	406.47600	InChI=1S/C20H30N4O5/c21-9-6-11-22-10-4-5-12-23-18(25)15(13-14-7-2-1-3-8-14)24-19(26)16-17(29-16)20(27)28/h1-3,7-8,15-17,22H,4-6,9-13,21H2,(H,23,25)(H,24,26)(H,27,28)/t15-,16?,17?/m0/s1	(2R*,3R*)-3-{[(2S)-1-({4-[(3-aminopropyl)amino]butyl}amino)-1-oxo-3-phenylpropan-2-yl]carbamoyl}oxirane-2-carboxylic acid		chebi:35735	chebi:32955	chebi:25384		pmid	9727388;	;formula	C20H30N4O5;	;reaxys	8169487
chebi:114299				4-[4-dimethoxyphosphoryl-2-(1-naphthalenyl)-5-oxazolyl]morpholine		InChI=1S/C19H21N2O5P/c1-23-27(22,24-2)18-19(21-10-12-25-13-11-21)26-17(20-18)16-9-5-7-14-6-3-4-8-15(14)16/h3-9H,10-13H2,1-2H3	COP(=O)(C1=C(OC(=N1)C2=CC=CC3=CC=CC=C32)N4CCOCC4)OC	388.355	C19H21N2O5P	DFQDOAMXEXGRJY-UHFFFAOYSA-N				lincs	LSM-25759;	;formula	C19H21N2O5P
chebi:132731				triacylglycerol 47:2		C(C(OC(*)=O)COC(=O)*)OC(=O)*	TG(47:2)	C50H92O6	TAG(47:2)	TG 47:2	triacylglycerol(47:2)	TAG 47:2	173.101		chebi:17855		formula	C50H92O6
chebi:98522				LSM-9901		InChI=1S/C32H39N3O4/c1-22-18-35(23(2)20-36)31(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-39-30(22)19-34(4)32(38)33-24(3)25-12-6-5-7-13-25/h5-17,22-24,30,36H,18-21H2,1-4H3,(H,33,38)/t22-,23-,24-,30+/m0/s1	C32H39N3O4	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@@H](C)C4=CC=CC=C4)[C@@H](C)CO	VBARFQGDBKSOKL-ZUHGBKBGSA-N	529.671				lincs	LSM-9901;	;formula	C32H39N3O4
chebi:92305				[4-[2-(3-chlorophenyl)-5-(3-methoxyphenyl)-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-(3-furanyl)methanone		InChI=1S/C28H24ClN5O3/c1-36-23-7-3-5-20(15-23)24-17-27(32-9-11-33(12-10-32)28(35)21-8-13-37-18-21)34-26(30-24)16-25(31-34)19-4-2-6-22(29)14-19/h2-8,13-18H,9-12H2,1H3	COC1=CC=CC(=C1)C2=NC3=CC(=NN3C(=C2)N4CCN(CC4)C(=O)C5=COC=C5)C6=CC(=CC=C6)Cl	513.976	C28H24ClN5O3	YKIPCRAQHJHAKU-UHFFFAOYSA-N				lincs	LSM-2369;	;formula	C28H24ClN5O3
chebi:244752				4'-phenyl-2,2':6',3''-terpyridine		C21H15N3	2(4)-phenyl-1(2),2(2):2(6),3(3)-terpyridine	c1ccc(cc1)-c1cc(nc(c1)-c1ccccn1)-c1cccnc1	InChI=1S/C21H15N3/c1-2-7-16(8-3-1)18-13-20(17-9-6-11-22-15-17)24-21(14-18)19-10-4-5-12-23-19/h1-15H	309.36390	GJYNLUDMTSJFDE-UHFFFAOYSA-N				beilstein	8989223;	;pmid	11551772;	;formula	C21H15N3
chebi:96444				3-(4-fluorophenyl)-1-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	RIEPFGYATXCXRE-ISCCLHIJSA-N	C29H34FN3O5S	555.663	InChI=1S/C29H34FN3O5S/c1-19-7-5-6-8-25(19)22-9-14-28-26(15-22)38-27(20(2)16-33(21(3)18-34)39(28,36)37)17-32(4)29(35)31-24-12-10-23(30)11-13-24/h5-15,20-21,27,34H,16-18H2,1-4H3,(H,31,35)/t20-,21+,27-/m0/s1				lincs	LSM-7823;	;formula	C29H34FN3O5S
chebi:79644				2,17beta-Dihydroxy-17-methylandrosta-1,4-dien-3-one		LWCFGFNTFZFVOY-LUCRAQOWSA-N	C20H28O3	316.43450	InChI=1S/C20H28O3/c1-18-11-17(22)16(21)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h10-11,13-15,22-23H,4-9H2,1-3H3/t13-,14+,15+,18+,19+,20+/m1/s1	C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C(O)=C[C@]4(C)[C@H]3CC[C@]12C				cas	2304-17-8;	;kegg	C15126;	;formula	C20H28O3
chebi:119302				LSM-30751		593.711	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N2C)[C@@H](C)CO	VCVIZFGCRJKFPD-UETOGOEVSA-N	C32H36FN3O5S	InChI=1S/C32H36FN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(27-11-7-8-12-28(27)35(31)4)26-10-6-5-9-23(26)20-41-29(21)18-34(3)42(39,40)25-15-13-24(33)14-16-25/h5-16,21-22,29,37H,17-20H2,1-4H3/t21-,22+,29-/m1/s1		chebi:46867		lincs	LSM-30751;	;formula	C32H36FN3O5S
chebi:47789		chebi:20796	chebi:2283	chebi:13618		7-oxo steroid		7-Oxosteroid	7-oxo steroids	7-oxosteroids	7-oxosteroid		chebi:35789		kegg	C01881;	;formula	
chebi:86039				O-(hydroxyoctadecenoyl)carnitine		hydroxyoctadecenoylcarnitines	O-(hydroxyoctadecenoyl)carnitines	hydroxyoctadecenoylcarnitine	C25H47NO5	C[N+](C)(C)CC(CC([O-])=O)OC([*])=O	441.6483		chebi:17387		formula	C25H47NO5
chebi:109185				3-(5-methyl-2-furanyl)-N-(2-pyridinylmethyl)-2-propenamide		InChI=1S/C14H14N2O2/c1-11-5-6-13(18-11)7-8-14(17)16-10-12-4-2-3-9-15-12/h2-9H,10H2,1H3,(H,16,17)	C14H14N2O2	CC1=CC=C(O1)C=CC(=O)NCC2=CC=CC=N2	QGEMQFGIZFACQF-UHFFFAOYSA-N	242.274				lincs	LSM-20582;	;formula	C14H14N2O2
chebi:116309				5-methyl-2-(2-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-one		295.336	VCQISNTXRSXCHM-UHFFFAOYSA-N	CC1=NN(C(=O)N1C2=CC=CC=C2)CCOC3=CC=CC=C3	InChI=1S/C17H17N3O2/c1-14-18-19(12-13-22-16-10-6-3-7-11-16)17(21)20(14)15-8-4-2-5-9-15/h2-11H,12-13H2,1H3	C17H17N3O2				lincs	LSM-27764;	;formula	C17H17N3O2
chebi:67845				Phomoarcherin A		[H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C)c(O)cc1C(=O)OCc41	InChI=1S/C23H30O5/c1-21(2)16-5-8-23(4)17(22(16,3)7-6-18(21)25)10-13-15(24)9-12-14(19(13)28-23)11-27-20(12)26/h9,16-18,24-25H,5-8,10-11H2,1-4H3/t16-,17+,18-,22-,23-/m0/s1	C23H30O5	WHXNYSBXVSPILE-FKQDBXSBSA-N	386.48130	(6aR,6bS,9S,10aR,12aS)-5,9-Dihydroxy-6b,10,10,12a-tetramethyl-6a,6b,7,8,9,10,10a,11,12,12a-decahydro-1H-benzo[a]furo[3,4-h]xanthen-3(6H)-one				pmid	21341709;	;formula	C23H30O5
chebi:82967				(11Z)-3-oxohexadecenoyl-CoA		LGTVDWICXIBIOI-UBPKJMQESA-N	(11Z)-3-ketohexadecenoyl-coenzyme A	(11Z)-3-oxohexadecenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(11Z)-3-oxohexadec-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C37H62N7O18P3S	(11Z)-3-ketohexadecenoyl-CoA	1017.91100	CCCC\\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h7-8,23-24,26,30-32,36,48-49H,4-6,9-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b8-7-/t26-,30-,31-,32+,36-/m1/s1		chebi:15489	chebi:51006	chebi:33184		formula	C37H62N7O18P3S
chebi:100088				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C	488.645	LLNFNSHBDLACGS-NJNPRVFISA-N	InChI=1S/C25H36N4O4S/c1-6-7-23(30)27-19-8-9-21-20(12-19)25(31)28(4)14-22(32-5)17(2)13-29(18(3)16-33-21)15-24-26-10-11-34-24/h8-12,17-18,22H,6-7,13-16H2,1-5H3,(H,27,30)/t17-,18+,22+/m0/s1	C25H36N4O4S		chebi:24995		lincs	LSM-11467;	;formula	C25H36N4O4S
chebi:97394				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(oxan-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methylpiperazin-1-yl)ethanone		C22H39N3O5	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3CC4CCOCC4)O	MTMISLSQWFYTRE-IVAOSVALSA-N	InChI=1S/C22H39N3O5/c1-23-6-8-24(9-7-23)22(27)12-19-2-3-20-21(30-19)16-29-15-18(26)14-25(20)13-17-4-10-28-11-5-17/h17-21,26H,2-16H2,1H3/t18-,19+,20+,21-/m1/s1	425.563				lincs	LSM-8773;	;formula	C22H39N3O5
chebi:18421		chebi:15143	chebi:7710	chebi:26839		superoxide		superoxide radical anion	O2-	Superoxide anion	superoxide radical	O2(-)	dioxide(1-)	dioxide(.1-)	O2	Hyperoxid	[O][O-]	(O2)(.-)	dioxidanidyl	hyperoxide	O2(.-)	superoxide	superoxide anion radical	31.99880	InChI=1S/HO2/c1-2/h1H/p-1	OUUQCZGPVNCOIJ-UHFFFAOYSA-M	superoxyde	O2.-		chebi:33263		cas	11062-77-4;	;kegg	C00704;	;gmelin	487;	;formula	O2
chebi:104352				1-(4-methoxyphenyl)-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		470.562	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-22-11-8-19(12-21(22)24(30)29(3)14-23(16)33-5)28-25(31)27-18-6-9-20(32-4)10-7-18/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17+,23+/m0/s1	C25H34N4O5	PJDHXRQRCWLMLV-YGKZAACZSA-N		chebi:24995		lincs	LSM-15717;	;formula	C25H34N4O5
chebi:2542				alatolide		Alatolide	Trihydroxygermaeranolide isobutyrate	C19H26O6	(1E,4Z)-14,15-dihydroxy-8alpha-(2-methylpropanoyloxy)germacra-1(10),4,11(13)-trieno-12,6alpha-lactone	[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](C\\C(CO)=C\\CC\\C(CO)=C\\2)OC(=O)C(C)C	InChI=1S/C19H26O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h5,8,11,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b13-5-,14-8-/t15-,16+,17+/m0/s1	350.40614	IAKJNLGPQQXWAV-YINPGZOOSA-N		chebi:15734	chebi:37667		kegg	C09290;	;formula	C19H26O6;	;lipid_maps_instance	LMPR0103090013;	;cas	41929-10-6;	;pmid	869681	4427812	1220638;	;knapsack	C00003208;	;reaxys	4543272
chebi:120544				3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid (4-methylcyclohexyl) ester		InChI=1S/C17H23NO3/c1-10-6-8-12(9-7-10)21-17(20)16-11(2)15-13(18-16)4-3-5-14(15)19/h10,12,18H,3-9H2,1-2H3	289.370	C17H23NO3	CC1CCC(CC1)OC(=O)C2=C(C3=C(N2)CCCC3=O)C	BJFBZCMAPVQWEQ-UHFFFAOYSA-N				lincs	LSM-31987;	;formula	C17H23NO3
chebi:131158				(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]butanamide		C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2CCN(C1=O)C)NC(=O)[C@H](C(C)C)O	InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1	C19H27N3O4	361.436	PKXWXXPNHIWQHW-RCBQFDQVSA-N		chebi:16670		lincs	LSM-42753;	;formula	C19H27N3O4
chebi:97244				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4	WKDBULKSLWTRKP-BUEREQSYSA-N	C29H40N4O5	InChI=1S/C29H40N4O5/c1-20-16-33(17-22-6-5-11-30-15-22)21(2)19-38-26-8-7-24(31-28(34)23-9-12-37-13-10-23)14-25(26)29(35)32(3)18-27(20)36-4/h5-8,11,14-15,20-21,23,27H,9-10,12-13,16-19H2,1-4H3,(H,31,34)/t20-,21+,27+/m1/s1	524.653		chebi:24995		lincs	LSM-8623;	;formula	C29H40N4O5
chebi:102773				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C21H26N2O6/c24-12-19-16(22-21(26)14-4-7-17-18(10-14)28-13-27-17)6-5-15(29-19)11-20(25)23-8-2-1-3-9-23/h4-7,10,15-16,19,24H,1-3,8-9,11-13H2,(H,22,26)/t15-,16-,19-/m1/s1	C21H26N2O6	402.442	ZKMZGYJTUFHVCC-GPMSIDNRSA-N	C1CCN(CC1)C(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CC4=C(C=C3)OCO4				lincs	LSM-14119;	;formula	C21H26N2O6
chebi:100325				2-[(2R,4aR,12aS)-8-[[(3,5-dimethylanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		CC1=CC(=CC(=C1)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@@H](CC[C@@H](O4)CC(=O)OC)N(C3=O)C)C	InChI=1S/C26H31N3O6/c1-15-9-16(2)11-18(10-15)28-26(32)27-17-5-8-22-20(12-17)25(31)29(3)21-7-6-19(13-24(30)33-4)35-23(21)14-34-22/h5,8-12,19,21,23H,6-7,13-14H2,1-4H3,(H2,27,28,32)/t19-,21-,23-/m1/s1	481.542	ANPNCKARMDTJMY-KJXAQDMKSA-N	C26H31N3O6				lincs	LSM-11700;	;formula	C26H31N3O6
chebi:72040				phosphatidylserine 28:4(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	phosphatidylserine(28:4)	670.7908	PS(28:4)	C34H57NO10P	PS 28:4		chebi:57262		formula	C34H57NO10P
chebi:52392		chebi:34261	chebi:52365		2-arachidonoylglycerol		[H]C(CO)(CO)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	RCRCTBLIHCHWDZ-DOFZRALJSA-N	2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycerol	2-Arachidonoyl-glycerol	C23H38O4	2-Arachidonoylglycerol	InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-	2-Ara-Gl	2-AG	378.54540	1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	2-Arachidonyl-glycerol		chebi:17389		wikipedia	2-Arachidonoylglycerol;	;kegg	C13856;	;hmdb	HMDB04666;	;formula	C23H38O4	378.54540;	;lipid_maps_instance	LMGL01010023;	;cas	53847-30-6;	;pmid	15543349	18771906	12878451;	;reaxys	8167264;	;metacyc	CPD-12600
chebi:65949				garciniaxanthone H		COc1c(O)cc(c2oc3c(O)ccc(O)c3c(=O)c12)C(C)(C)C=C	InChI=1S/C19H18O6/c1-5-19(2,3)9-8-12(22)17(24-4)14-15(23)13-10(20)6-7-11(21)18(13)25-16(9)14/h5-8,20-22H,1H2,2-4H3	2,5,8-trihydroxy-1-methoxy-4-(2-methylbut-3-en-2-yl)-9H-xanthen-9-one	C19H18O6	342.34260	QRIMPNRPTNBDIP-UHFFFAOYSA-N		chebi:35618	chebi:51149		reaxys	7661365;	;formula	C19H18O6
chebi:75964				1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine(1-)		(2S,3R,4E)-3-hydroxy-2-{[(2R)-2-hydroxytetracosanoyl]amino}octadec-4-en-1-yl 3-O-sulfonato-beta-D-galactopyranoside	InChI=1S/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/p-1/b36-34+/t40-,41+,42+,43+,44-,45+,46-,48+/m0/s1	2-hydroxytetracosanoylgalactosylceramide sulfate(1-)	CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	QTTLKKFUOJQIRB-JOLIRYOJSA-M	C48H92NO12S	907.30900	1-(3-O-sulfo-beta-D-galactosyl)-N-(2R)-2-hydroxy-tetracosanoylsphingosine	2-hydroxytetracosanoyl sulfatide(1-)		chebi:75956		formula	C48H92NO12S
chebi:83857				(1S,2R)-bitertanol		InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3/t18-,19-/m0/s1	CC(C)(C)[C@@H](O)[C@H](Oc1ccc(cc1)-c1ccccc1)n1cncn1	C20H23N3O2	(1S,2R)-1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol	VGPIBGGRCVEHQZ-OALUTQOASA-N	337.41550		chebi:83851		formula	C20H23N3O2
chebi:8046				Phaseoloside D		InChI=1S/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34,6)24-68)11-14-65(8)33(62)10-9-26-27-19-60(2,3)15-16-61(27,4)17-18-64(26,65)7/h9,17-18,25,27-52,54-59,66-82H,10-16,19-24H2,1-8H3,(H,83,84)/t25-,27-,28-,29+,30+,31+,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42+,43+,44+,45+,46-,47+,48-,49-,50-,51+,52+,54+,55-,56-,57+,58-,59-,61+,62-,63+,64+,65+/m0/s1	CVMFAOXHGIFMQV-BVXNWBLKSA-N	C65H104O31	1381.505	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4O[C@@H]4[C@@H](O)[C@H](O[C@H]5CC[C@@]6(C)[C@@H](CC[C@]7(C)[C@@H]6CC=C6[C@@H]8CC(C)(C)CC[C@]8(C)C=C[C@@]76C)[C@@]5(C)CO)O[C@@H]([C@H]4O)C(O)=O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	Phaseoloside D				cas	30937-16-7;	;kegg	C08967;	;knapsack	C00003541;	;formula	C65H104O31
chebi:28897		chebi:7973	chebi:25466	chebi:44175		pentadecane		PENTADECANE	n-Pentadecane	CH3-[CH2]13-CH3	YCOZIPAWZNQLMR-UHFFFAOYSA-N	Pentadekan	212.41458	InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3	CCCCCCCCCCCCCCC	Pentadecane	C15H32		chebi:83563		wikipedia	Pentadecane;	;pdbechem	MYS;	;kegg	C08388;	;formula	C15H32;	;lipid_maps_instance	LMFA11000006;	;beilstein	1698194;	;metacyc	CPD-7946;	;knapsack	C00001265;	;reaxys	1698194;	;cas	629-62-9;	;hmdb	HMDB59886;	;drugbank	DB03715;	;pmid	23847066	14598162	15330541	23973758
chebi:47952				D-glucopyranuronic acid		InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1	D-glucopyranuronic acid	OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	194.13940	D-glucuronic acid	C6H10O7	Glucuronic acid	Glucuronate	AEMOLEFTQBMNLQ-AQKNRBDQSA-N		chebi:4178		kegg	C00191;	;formula	C6H10O7;	;beilstein	1427741;	;metacyc	D-Glucopyranuronate;	;ecmdb	ECMDB04073;	;reaxys	1427741;	;cas	6556-12-3	528-16-5;	;hmdb	HMDB00127;	;knapsack	C00001123;	;gmelin	397418;	;drugbank	DB03156;	;pmid	16658890	1276	19093370	8049386	6814425	8111290	6838587	17440709	7540499	7504304
chebi:76431				(2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA(4-)		PMUFZKASJXZMSD-BOTRCYAPSA-J	1188.20400	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	2trans,15cis,18cis,21cis,24cis-triacontapentaenoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,15Z,18Z,21Z,24Z)-triaconta-2,15,18,21,24-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	C51H80N7O17P3S	InChI=1S/C51H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h8-9,11-12,14-15,17-18,30-31,38-40,44-46,50,61-62H,4-7,10,13,16,19-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-4/b9-8-,12-11-,15-14-,18-17-,31-30+/t40-,44-,45-,46+,50-/m1/s1	(2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-coenzyme A(4-)	(2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA		chebi:58856		formula	C51H80N7O17P3S
chebi:63192				N-butyl-N(2)-(2-thienylacetyl)-L-serinamide		PLRIMNPYOFCMIQ-NSHDSACASA-N	C13H20N2O3S	CCCCNC(=O)[C@H](CO)NC(=O)Cc1cccs1	InChI=1S/C13H20N2O3S/c1-2-3-6-14-13(18)11(9-16)15-12(17)8-10-5-4-7-19-10/h4-5,7,11,16H,2-3,6,8-9H2,1H3,(H,14,18)(H,15,17)/t11-/m0/s1	284.37400	N-butyl-N(2)-(2-thienylacetyl)-L-serinamide		chebi:29347		pmid	21425867;	;formula	C13H20N2O3S
chebi:46542				7-\{(3S)-4-methoxy-3-[(methoxycarbonyl)amino]-4-oxobutyl\}-4,6-dimethyl-3-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one		WOMRPCAFQVCGCI-QHOAOGIMSA-N	InChI=1S/C21H29N6O12P/c1-9-11(6-5-10(19(31)36-3)24-21(32)37-4)27-17(30)13-16(25(2)20(27)23-9)26(8-22-13)18-15(29)14(28)12(39-18)7-38-40(33,34)35/h8,10,12,14-15,18,28-29H,5-7H2,1-4H3,(H,24,32)(H2,33,34,35)/t10-,12+,14+,15+,18+/m0/s1	4-(3-[5-O-PHOSPHONORIBOFURANOSYL]-4,6-DIMETHYL-8-OXO-4,8-DIHYDRO-3H-1,3,4,5,7A-PENTAAZA-S-INDACEN-YLAMINO-BUTYRIC ACID METHYL ESTER	C21H29N6O12P	7-{(3S)-4-methoxy-3-[(methoxycarbonyl)amino]-4-oxobutyl}-4,6-dimethyl-3-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one	588.46196	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H])n1c([H])nc2c1n(c1nc(c(n1c2=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)OC([H])([H])[H])C(=O)OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H]		chebi:23003		pdbechem	YYG;	;formula	C21H29N6O12P
chebi:82173				Chloranocryl		InChI=1S/C10H9Cl2NO/c1-6(2)10(14)13-7-3-4-8(11)9(12)5-7/h3-5H,1H2,2H3,(H,13,14)	230.09100	VCBRBUKGTWLJOB-UHFFFAOYSA-N	C10H9Cl2NO	CC(=C)C(=O)Nc1ccc(Cl)c(Cl)c1		chebi:13248		cas	2164-09-2;	;kegg	C19046;	;formula	C10H9Cl2NO
chebi:34140				11beta,17beta-Dihydroxy-17-methylandrost-4-en-3-one		C20H30O3	318.451	11beta,17beta-Dihydroxy-17-methylandrost-4-en-3-one	UBIBSXMTVJAYTQ-OWLVHUDESA-N	InChI=1S/C20H30O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h10,14-17,22-23H,4-9,11H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-/m0/s1	C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	11beta-Hydroxy-17alpha-methyltestosterone				cas	1043-10-3;	;kegg	C14683;	;formula	C20H30O3
chebi:93391				4-iodo-N-[2-(1-piperidinyl)ethyl]benzamide		C1CCN(CC1)CCNC(=O)C2=CC=C(C=C2)I	WCMWVYQHPUQKHW-UHFFFAOYSA-N	InChI=1S/C14H19IN2O/c15-13-6-4-12(5-7-13)14(18)16-8-11-17-9-2-1-3-10-17/h4-7H,1-3,8-11H2,(H,16,18)	C14H19IN2O	358.218				lincs	LSM-3775;	;formula	C14H19IN2O
chebi:30628				1,2-phenylenebis(dimethylarsane)		2-Phenylene-bis-dimethylarsine	1,2-phenylenebis(dimethylarsine)	HUBWRAMPQVYBRS-UHFFFAOYSA-N	C[As](C)c1ccccc1[As](C)C	C10H16As2	o-phenylenebis(dimethylarsine)	1,2-phenylenebis(dimethylarsane)	286.07724	benzene-1,2-diylbis(dimethylarsane)	InChI=1S/C10H16As2/c1-11(2)9-7-5-6-8-10(9)12(3)4/h5-8H,1-4H3	diars				cas	13246-32-7;	;beilstein	2937031;	;gmelin	3780;	;formula	C10H16As2
chebi:120560				2-cyano-3-[5-(2-nitrophenyl)-2-furanyl]-N-(4-thiophen-2-yl-2-thiazolyl)-2-propenamide		C21H12N4O4S2	InChI=1S/C21H12N4O4S2/c22-11-13(20(26)24-21-23-16(12-31-21)19-6-3-9-30-19)10-14-7-8-18(29-14)15-4-1-2-5-17(15)25(27)28/h1-10,12H,(H,23,24,26)	C1=CC=C(C(=C1)C2=CC=C(O2)C=C(C#N)C(=O)NC3=NC(=CS3)C4=CC=CS4)[N+](=O)[O-]	448.477	WJEGUJCOTMRGFR-UHFFFAOYSA-N				lincs	LSM-32003;	;formula	C21H12N4O4S2
chebi:78921				tetratriacontatetraenoic acid		tetratriacontatetraenoic acids		chebi:26208	chebi:59202	chebi:27283		
chebi:8733				Quinupristin-dalfopristin		CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C1C(=O)O[C@H](C(C)C)[C@H](C)\\C=C\\C(=O)NC\\C=C\\C(C)=C\\[C@@H](O)CC(=O)Cc1nc(co1)C2=O.CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)C2CC(=O)C(CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(cc2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1	PPKJUHVNTMYXOD-HVWWIRKTSA-N	InChI=1S/C53H67N9O10S.C34H50N4O9S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46;1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65);9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b;10-9+,12-11+,23-18+/t31-,35?,37-,38+,39?,40+,43-,44+,45+;24-,25-,28-,31?,32-/m11/s1	Quinupristin-dalfopristin	1713.071	C53H67N9O10S.C34H50N4O9S				cas	126602-89-9;	;kegg	C08034	D00854;	;formula	C53H67N9O10S.C34H50N4O9S
chebi:122829				1-[(1R,3R,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-methoxyphenyl)urea		InChI=1S/C31H33N3O6/c1-38-23-9-6-21(7-10-23)32-31(37)33-22-8-11-27-25(14-22)26-15-24(39-28(18-35)30(26)40-27)16-29(36)34-13-12-19-4-2-3-5-20(19)17-34/h2-11,14,24,26,28,30,35H,12-13,15-18H2,1H3,(H2,32,33,37)/t24-,26-,28-,30+/m1/s1	C31H33N3O6	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)N5CCC6=CC=CC=C6C5	543.611	XMRNAPLDHHXMNZ-UPQWRWMQSA-N				lincs	LSM-34272;	;formula	C31H33N3O6
chebi:74322				4,8,12-trimethyltrideca 1,3,7,11-tetraene		218.37760	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C	TMTT	(3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraene	CWLVBFJCJXHUCF-RNPYNJAESA-N	InChI=1S/C16H26/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h6,9-10,13H,1,7-8,11-12H2,2-5H3/b15-9+,16-13+	C16H26				cas	62235-06-7;	;hmdb	HMDB34498;	;pmid	21334702	21191806	21671083	18398052	22516741;	;formula	C16H26;	;reaxys	2074479
chebi:125863				1-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C32H49N5O6	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4CC4	599.763	InChI=1S/C32H49N5O6/c1-20-16-37(21(2)19-38)31(39)27-15-26(33-32(40)34-30-23(4)35-43-24(30)5)12-13-28(27)42-22(3)9-7-8-14-41-29(20)18-36(6)17-25-10-11-25/h12-13,15,20-22,25,29,38H,7-11,14,16-19H2,1-6H3,(H2,33,34,40)/t20-,21+,22-,29+/m1/s1	JVILTGOVTWEXFK-FGUSOFTRSA-N		chebi:24995		lincs	LSM-37430;	;formula	C32H49N5O6
chebi:98213				1-cyclohexyl-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4	550.733	ONZMGLOOFFOJCP-QEGDFHJFSA-N	InChI=1S/C32H46N4O4/c1-23-20-36(18-17-25-11-7-5-8-12-25)24(2)22-40-29-16-15-27(34-32(38)33-26-13-9-6-10-14-26)19-28(29)31(37)35(3)21-30(23)39-4/h5,7-8,11-12,15-16,19,23-24,26,30H,6,9-10,13-14,17-18,20-22H2,1-4H3,(H2,33,34,38)/t23-,24+,30+/m1/s1	C32H46N4O4		chebi:24995		lincs	LSM-9592;	;formula	C32H46N4O4
chebi:50199				pefloxacin		1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid	PFLX	perfloxacin	CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1	pefloxacinum	333.35740	pefloxacin	C17H20FN3O3	pefloxacino	Pefloxacine	Labocton	InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)	FHFYDNQZQSQIAI-UHFFFAOYSA-N		chebi:25384		wikipedia	Pefloxacin;	;beilstein	567618;	;lincs	LSM-5653;	;kegg	D02306;	;hmdb	HMDB14630;	;formula	C17H20FN3O3;	;drugbank	DB00487;	;cas	70458-92-3;	;patent	DE2840910	US4292317	US5095112;	;reaxys	567618;	;pmid	8713436	26292292	26963935	25879817	7622257
chebi:125907				(1R)-1-(hydroxymethyl)-7-methoxy-1'-[4-oxanyl(oxo)methyl]-N-propyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		NYIJTYQJVPDGQM-QFIPXVFZSA-N	InChI=1S/C27H38N4O5/c1-3-10-28-26(34)31-17-27(8-11-30(12-9-27)25(33)18-6-13-36-14-7-18)23-20-5-4-19(35-2)15-21(20)29-24(23)22(31)16-32/h4-5,15,18,22,29,32H,3,6-14,16-17H2,1-2H3,(H,28,34)/t22-/m0/s1	C27H38N4O5	CCCNC(=O)N1CC2(CCN(CC2)C(=O)C3CCOCC3)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC	498.615				lincs	LSM-37474;	;formula	C27H38N4O5
chebi:118976				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]ethyl]-3-oxanyl]propanamide		417.423	CCC(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CCNC(=O)NC2=CC=C(C=C2)C(F)(F)F	IVJDFQRYYIVNGV-OAGGEKHMSA-N	C19H26F3N3O4	InChI=1S/C19H26F3N3O4/c1-2-17(27)25-15-8-7-14(29-16(15)11-26)9-10-23-18(28)24-13-5-3-12(4-6-13)19(20,21)22/h3-6,14-16,26H,2,7-11H2,1H3,(H,25,27)(H2,23,24,28)/t14-,15-,16+/m1/s1				lincs	LSM-30425;	;formula	C19H26F3N3O4
chebi:34480				7-ethoxyresorufin		7-Ethoxyphenoxazone	7-Ethoxyresorufin	7-ethoxy-3H-phenoxazin-3-one	InChI=1S/C14H11NO3/c1-2-17-10-4-6-12-14(8-10)18-13-7-9(16)3-5-11(13)15-12/h3-8H,2H2,1H3	Resorufin ethyl ether	CCOc1ccc2nc3ccc(=O)cc3oc2c1	CRCWUBLTFGOMDD-UHFFFAOYSA-N	Ethoxyresorufin	C14H11NO3	241.24208				cas	5725-91-7;	;beilstein	225973;	;kegg	C13630;	;formula	C14H11NO3
chebi:79721				Bisphenol A bis(2-hydroxypropyl) ether		Bisphenol A propoxylate	344.44460	2,2-Bis[4-(2-hydroxy-2-methylethoxy)phenyl]propane	C21H28O4	MIUUNYUUEFHIHM-UHFFFAOYSA-N	CC(O)COc1ccc(cc1)C(C)(C)c1ccc(OCC(C)O)cc1	InChI=1S/C21H28O4/c1-15(22)13-24-19-9-5-17(6-10-19)21(3,4)18-7-11-20(12-8-18)25-14-16(2)23/h5-12,15-16,22-23H,13-14H2,1-4H3				cas	116-37-0;	;kegg	C15208;	;formula	C21H28O4
chebi:94034				2-[[6-[(3-bromo-6-oxo-1-cyclohexa-2,4-dienylidene)methylamino]-1,3-benzothiazol-2-yl]thio]-N-phenylacetamide		C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(S2)C=C(C=C3)NC=C4C=C(C=CC4=O)Br	C22H16BrN3O2S2	HYCZTHJKDLJENK-UHFFFAOYSA-N	498.418	InChI=1S/C22H16BrN3O2S2/c23-15-6-9-19(27)14(10-15)12-24-17-7-8-18-20(11-17)30-22(26-18)29-13-21(28)25-16-4-2-1-3-5-16/h1-12,24H,13H2,(H,25,28)				lincs	LSM-4629;	;formula	C22H16BrN3O2S2
chebi:92617				4-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid		XACRKOFPLIWKOQ-UHFFFAOYSA-N	InChI=1S/C15H9ClN2O3/c16-12-3-1-2-11(8-12)14-17-13(18-21-14)9-4-6-10(7-5-9)15(19)20/h1-8H,(H,19,20)	300.697	C1=CC(=CC(=C1)Cl)C2=NC(=NO2)C3=CC=C(C=C3)C(=O)O	C15H9ClN2O3				lincs	LSM-2770;	;formula	C15H9ClN2O3
chebi:44156		chebi:44152	chebi:26867		terbutryn		N-(1,1-dimethylethyl)-N'-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine	IROINLKCQGIITA-UHFFFAOYSA-N	C10H19N5S	InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)	2-tert-butylamino-4-ethylamino-6-methylthio-[1,3,5]triazine	CCNc1nc(NC(C)(C)C)nc(SC)n1	241.35756	N-(tert-butyl)-N'-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine	terbutryn	N(2)-tert-butyl-N(4)-ethyl-6-methylthio-1,3,5-triazine-2,4-diamine	2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)-s-triazine	N-(tert-butyl)-N'-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine	2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYLTHIO-S-TRIAZINE	2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)triazine	Terbutryne				pesticides	terbutryn;	;pdbechem	MST;	;kegg	C18811;	;formula	C10H19N5S	241.35756;	;um-bbd_compid	c0256;	;cas	886-50-0;	;drugbank	DB08215;	;beilstein	611817;	;reaxys	611817;	;pmid	7108146	18049772	11201052
chebi:105892				1-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)-2-oxo-3-pyridinecarbonitrile		CC1=CC=C(C=C1)C2=CN(C(=O)C(=C2)C#N)CC3=C(C=CC=C3Cl)Cl	C20H14Cl2N2O	369.245	InChI=1S/C20H14Cl2N2O/c1-13-5-7-14(8-6-13)16-9-15(10-23)20(25)24(11-16)12-17-18(21)3-2-4-19(17)22/h2-9,11H,12H2,1H3	WCIVZHUWXNSBKG-UHFFFAOYSA-N				lincs	LSM-17253;	;formula	C20H14Cl2N2O
chebi:118764				N-(cyclopropylmethyl)-2-[(2R,5R,6S)-5-[[(3-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetamide		InChI=1S/C19H26FN3O4/c20-13-2-1-3-14(8-13)22-19(26)23-16-7-6-15(27-17(16)11-24)9-18(25)21-10-12-4-5-12/h1-3,8,12,15-17,24H,4-7,9-11H2,(H,21,25)(H2,22,23,26)/t15-,16-,17-/m1/s1	LHRABQACLPZHAR-BRWVUGGUSA-N	379.427	C19H26FN3O4	C1C[C@H]([C@H](O[C@H]1CC(=O)NCC2CC2)CO)NC(=O)NC3=CC(=CC=C3)F				lincs	LSM-30213;	;formula	C19H26FN3O4
chebi:87639				azure B		3-(Dimethylamino)-7-(methylimino)-3H-phenothiazine hydrochloride	Trimethylthionine chloride	3-Methylamino-7-dimethylaminophenzathonium chloride	305.82600	C15H16ClN3S	C.I. 52010	KFZNPGQYVZZSNV-UHFFFAOYSA-M	methylene azure B	[Cl-].CNc1ccc2nc3ccc(cc3[s+]c2c1)N(C)C	InChI=1S/C15H16N3S.ClH/c1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12;/h4-9,16H,1-3H3;1H/q+1;/p-1	3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium chloride				cas	531-55-5;	;pmid	25965774	24161345	25445435	25613051	24953877	26241827	24682678	25162947	24122875;	;formula	C15H16ClN3S;	;reaxys	3922630
chebi:121426				5-(1-imidazolylsulfonyl)-8-methoxyquinoline		LOSUXKDBEKGFNK-UHFFFAOYSA-N	InChI=1S/C13H11N3O3S/c1-19-11-4-5-12(10-3-2-6-15-13(10)11)20(17,18)16-8-7-14-9-16/h2-9H,1H3	COC1=C2C(=C(C=C1)S(=O)(=O)N3C=CN=C3)C=CC=N2	289.311	C13H11N3O3S				lincs	LSM-32869;	;formula	C13H11N3O3S
chebi:70769				2-hydroxytryptophan		220.22460	C11H12N2O3	2-hydroxytryptophan	VAUYGGXCASQWHK-UHFFFAOYSA-N	NC(Cc1c(O)[nH]c2ccccc12)C(O)=O	InChI=1S/C11H12N2O3/c12-8(11(15)16)5-7-6-3-1-2-4-9(6)13-10(7)14/h1-4,8,13-14H,5,12H2,(H,15,16)	2-hydroxy-DL-tryptophan	2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid		chebi:84194		pmid	22770225;	;formula	C11H12N2O3;	;reaxys	480621
chebi:123042				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		C27H28N4O5	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCC5=CN=CC=C5	YINZFYFDFIPTOU-YDGNWZKSSA-N	488.536	InChI=1S/C27H28N4O5/c32-16-24-27-22(12-20(35-24)13-25(33)30-15-18-2-1-7-29-14-18)21-11-19(3-4-23(21)36-27)31-26(34)10-17-5-8-28-9-6-17/h1-9,11,14,20,22,24,27,32H,10,12-13,15-16H2,(H,30,33)(H,31,34)/t20-,22-,24+,27+/m1/s1				lincs	LSM-34485;	;formula	C27H28N4O5
chebi:78863				hexacosapentaenoic acid		hexacosapentaenoic acids		chebi:26208	chebi:59202	chebi:27283		
chebi:121056				4-(4-methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylthio]-1,2,4-triazole		C23H20N4O3S	CC1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)OC)SCC4=CC=C(C=C4)[N+](=O)[O-]	432.497	InChI=1S/C23H20N4O3S/c1-16-3-7-18(8-4-16)22-24-25-23(26(22)19-11-13-21(30-2)14-12-19)31-15-17-5-9-20(10-6-17)27(28)29/h3-14H,15H2,1-2H3	JELUGDKNMWECQI-UHFFFAOYSA-N				lincs	LSM-32499;	;formula	C23H20N4O3S
chebi:104817				N-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C31H45N3O8S	InChI=1S/C31H45N3O8S/c1-21-16-34(22(2)19-35)31(36)26-15-25(32-43(5,37)38)10-12-27(26)42-23(3)8-6-7-13-39-30(21)18-33(4)17-24-9-11-28-29(14-24)41-20-40-28/h9-12,14-15,21-23,30,32,35H,6-8,13,16-20H2,1-5H3/t21-,22+,23-,30-/m0/s1	619.772	KQLDLPDWVHVVHP-GOXVIRKJSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4		chebi:24995		lincs	LSM-16180;	;formula	C31H45N3O8S
chebi:119324				LSM-30773		C30H36N2O4	488.619	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=C(C=C4)O)[C@@H](C)CO	IFRWHSKAJVBXTO-UETOGOEVSA-N	InChI=1S/C30H36N2O4/c1-21-16-32(22(2)19-33)30(35)28-11-7-6-10-27(28)26-9-5-4-8-24(26)20-36-29(21)18-31(3)17-23-12-14-25(34)15-13-23/h4-15,21-22,29,33-34H,16-20H2,1-3H3/t21-,22+,29-/m1/s1				lincs	LSM-30773;	;formula	C30H36N2O4
chebi:97769				LSM-9148		536.684	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4C)[C@@H](C)CO	C30H36N2O5S	InChI=1S/C30H36N2O5S/c1-21-11-5-10-16-29(21)38(35,36)31(4)18-28-22(2)17-32(23(3)19-33)30(34)27-15-9-8-14-26(27)25-13-7-6-12-24(25)20-37-28/h5-16,22-23,28,33H,17-20H2,1-4H3/t22-,23+,28+/m1/s1	RCQCJVVJEHACDL-IWHLBADBSA-N		chebi:35358		lincs	LSM-9148;	;formula	C30H36N2O5S
chebi:128700				(1R)-1-(hydroxymethyl)-7-methoxy-2-[(3-methoxyphenyl)methyl]-N-propyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		506.638	CCCNC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC(=CC=C5)OC	C29H38N4O4	InChI=1S/C29H38N4O4/c1-4-12-30-28(35)32-13-10-29(11-14-32)19-33(17-20-6-5-7-21(15-20)36-2)25(18-34)27-26(29)23-9-8-22(37-3)16-24(23)31-27/h5-9,15-16,25,31,34H,4,10-14,17-19H2,1-3H3,(H,30,35)/t25-/m0/s1	ACQJDOUAMQFUKC-VWLOTQADSA-N				lincs	LSM-40254;	;formula	C29H38N4O4
chebi:78874				alkyl,acylglycerophosphoinositol(1-)		OC1C(O)C(O)C(OP([O-])(=O)OCC(CO[*])O[*])C(O)C1O	C9H16O11PR2		chebi:62643		formula	C9H16O11PR2
chebi:89830				5-Methoxysalicylic acid		5-Methoxysalicylate	6-Methoxy-m-anisic acid	2-hydroxy-5-methoxybenzoic acid	6-Hydroxy-m-Anisate	C8H8O4	168.147	IZZIWIAOVZOBLF-UHFFFAOYSA-N	2-Hydroxy-5-methoxybenzoate	5-Methoxy-2-hydroxybenzoic acid	5-Methoxy-2-hydroxybenzoate	InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)	O(C)C1=CC(C(O)=O)=C(O)C=C1	6-Hydroxy-m-Anisic acid	2-Hydroxy-5-methoxybenzoic acid	6-Methoxy-m-anisate		chebi:24676		cas	2612-02-4;	;hmdb	HMDB01868;	;pmid	6319944	6694531	19309105;	;formula	C8H8O4
chebi:99213				LSM-10592		InChI=1S/C32H39N3O4/c1-22-18-35(23(2)20-36)31(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-39-30(22)19-34(4)32(38)33-24(3)25-12-6-5-7-13-25/h5-17,22-24,30,36H,18-21H2,1-4H3,(H,33,38)/t22-,23+,24-,30+/m1/s1	C32H39N3O4	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@H](C)C4=CC=CC=C4)[C@@H](C)CO	VBARFQGDBKSOKL-IFVFNEAISA-N	529.671				lincs	LSM-10592;	;formula	C32H39N3O4
chebi:92800				1-[3-(1,3-benzodioxol-5-yloxy)propyl]-4-phenylpiperazine		C1CN(CCN1CCCOC2=CC3=C(C=C2)OCO3)C4=CC=CC=C4	C20H24N2O3	InChI=1S/C20H24N2O3/c1-2-5-17(6-3-1)22-12-10-21(11-13-22)9-4-14-23-18-7-8-19-20(15-18)25-16-24-19/h1-3,5-8,15H,4,9-14,16H2	340.417	VUSNBQDZGKZEDL-UHFFFAOYSA-N				lincs	LSM-3007;	;formula	C20H24N2O3
chebi:92574				LSM-2721		InChI=1S/C23H23N3O3/c1-23(2)20-17(16-9-4-5-10-18(16)24-20)12-19-21(27)25(22(28)26(19)23)13-14-7-6-8-15(11-14)29-3/h4-11,19,24H,12-13H2,1-3H3/t19-/m0/s1	389.448	GZMDFKPAEJIEIJ-IBGZPJMESA-N	CC1(C2=C(C[C@@H]3N1C(=O)N(C3=O)CC4=CC(=CC=C4)OC)C5=CC=CC=C5N2)C	C23H23N3O3				lincs	LSM-2721;	;formula	C23H23N3O3
chebi:59936				ciprofloxacin hydrochloride hydrate		1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid hydrochloride--water (1/1)	1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid hydrochloride monohydrate	InChI=1S/C17H18FN3O3.ClH.H2O/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;;/h7-10,19H,1-6H2,(H,23,24);1H;1H2	Ciprofloxacin hydrochloride monohydrate	O.Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	ciprofloxacin monohydrochloride monohydrate	385.81800	1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid hydrochloride hydrate	ciprofloxacin hydrochloride monohydrate	ARPUHYJMCVWYCZ-UHFFFAOYSA-N	ciprofloxacin hydrochloride	C17H21ClFN3O4				cas	86393-32-0;	;drugbank	DB00537;	;kegg	D02216	C13993;	;formula	C17H21ClFN3O4
chebi:121373				2-[[2-(3,4-dimethoxyphenyl)-5-methyl-4-oxazolyl]methylthio]-1-(4-ethyl-1-piperazinyl)ethanone		CCN1CCN(CC1)C(=O)CSCC2=C(OC(=N2)C3=CC(=C(C=C3)OC)OC)C	419.540	C21H29N3O4S	HUNNUZABMQGNGT-UHFFFAOYSA-N	InChI=1S/C21H29N3O4S/c1-5-23-8-10-24(11-9-23)20(25)14-29-13-17-15(2)28-21(22-17)16-6-7-18(26-3)19(12-16)27-4/h6-7,12H,5,8-11,13-14H2,1-4H3				lincs	LSM-32816;	;formula	C21H29N3O4S
chebi:36015				1,1,1-trichloroethane		trichloro-1,1,1-ethane	1,1,1-trichloroethane	alpha-trichloroethane	CC(Cl)(Cl)Cl	133.40332	Methylchloroform	InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3	methyltrichloromethane	methylchloroform	1,1,1-trichlorethane	alpha-T	C2H3Cl3	1,1,1-Trichloraethan	1,1,1-TCE	UOCLXMDMGBRAIB-UHFFFAOYSA-N				wikipedia	1\,1\,1-Trichloroethane;	;beilstein	1731614;	;kegg	C18246;	;hmdb	HMDB41791;	;gmelin	82076;	;formula	C2H3Cl3;	;cas	71-55-6;	;pmid	16541244	23102696	20536226;	;reaxys	1731614
chebi:107320				1-[[1-(2-methoxyanilino)-4-isoquinolinyl]-oxomethyl]-4-piperidinecarboxamide		InChI=1S/C23H24N4O3/c1-30-20-9-5-4-8-19(20)26-22-17-7-3-2-6-16(17)18(14-25-22)23(29)27-12-10-15(11-13-27)21(24)28/h2-9,14-15H,10-13H2,1H3,(H2,24,28)(H,25,26)	C23H24N4O3	COC1=CC=CC=C1NC2=NC=C(C3=CC=CC=C32)C(=O)N4CCC(CC4)C(=O)N	PIPLFSRYSOVDPO-UHFFFAOYSA-N	404.463				lincs	LSM-18674;	;formula	C23H24N4O3
chebi:41816				N-[(4-\{2-[(6R)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl\}phenyl)carbonyl]-L-glutamic acid		C21H25N5O6	InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m1/s1	443.45330	N-[(4-{2-[(6R)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)carbonyl]-L-glutamic acid	5,10-DIDEAZATETRAHYDROFOLIC ACID	ZUQBAQVRAURMCL-DOMZBBRYSA-N	[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)c1c([H])c([H])c(c([H])c1[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])N([H])c2n([H])c(nc(=O)c2C1([H])[H])N([H])[H])C(=O)O[H]		chebi:21650		pdbechem	DDF;	;formula	C21H25N5O6
chebi:92013				2-[(4-methylphenyl)methylthio]-5-(1-naphthalenyl)-1,3,4-oxadiazole		C20H16N2OS	CC1=CC=C(C=C1)CSC2=NN=C(O2)C3=CC=CC4=CC=CC=C43	InChI=1S/C20H16N2OS/c1-14-9-11-15(12-10-14)13-24-20-22-21-19(23-20)18-8-4-6-16-5-2-3-7-17(16)18/h2-12H,13H2,1H3	PINBWMLMZRNADP-UHFFFAOYSA-N	332.421				lincs	LSM-1984;	;formula	C20H16N2OS
chebi:33207				p-chloromercuribenzenesulfonate		XXEBDPRHFAWOND-UHFFFAOYSA-L	[O-]S(=O)(=O)c1ccc([Hg]Cl)cc1	C6H4ClHgO3S	InChI=1S/C6H5O3S.ClH.Hg/c7-10(8,9)6-4-2-1-3-5-6;;/h2-5H,(H,7,8,9);1H;/q;;+1/p-2	chloro(4-sulfonatophenyl)mercurate(1-)	4-chloromercuribenzenesulfonate	392.20286		chebi:22713		gmelin	4025;	;formula	C6H4ClHgO3S
chebi:94149				N-[(2-ethoxyphenyl)methyl]-2-(4-morpholinyl)ethanamine		C15H24N2O2	264.364	InChI=1S/C15H24N2O2/c1-2-19-15-6-4-3-5-14(15)13-16-7-8-17-9-11-18-12-10-17/h3-6,16H,2,7-13H2,1H3	CCOC1=CC=CC=C1CNCCN2CCOCC2	ZJFJKXZRZPVZRE-UHFFFAOYSA-N				lincs	LSM-4764;	;formula	C15H24N2O2
chebi:105081				2-methyl-5-(1,4,5,7-tetramethyl-6-pyrrolo[3,4-d]pyridazinyl)aniline		InChI=1S/C17H20N4/c1-9-6-7-14(8-15(9)18)21-12(4)16-10(2)19-20-11(3)17(16)13(21)5/h6-8H,18H2,1-5H3	OBKZEVMWVGYNFV-UHFFFAOYSA-N	CC1=C(C=C(C=C1)N2C(=C3C(=NN=C(C3=C2C)C)C)C)N	C17H20N4	280.368				lincs	LSM-16444;	;formula	C17H20N4
chebi:66084				irilone-4'-O-[beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside]		622.52820	MRXZOZKDGKQEMG-SKLZQIAYSA-N	4-(9-hydroxy-8-oxo-8H-[1,3]dioxolo[4,5-g]chromen-7-yl)phenyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(cc3)-c3coc4cc5OCOc5c(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	C28H30O16	InChI=1S/C28H30O16/c29-6-15-19(31)22(34)24(36)27(43-15)39-8-16-20(32)23(35)25(37)28(44-16)42-11-3-1-10(2-4-11)12-7-38-13-5-14-26(41-9-40-14)21(33)17(13)18(12)30/h1-5,7,15-16,19-20,22-25,27-29,31-37H,6,8-9H2/t15-,16-,19-,20-,22+,23+,24-,25-,27-,28-/m1/s1		chebi:74630	chebi:38755		pmid	17315314;	;formula	C28H30O16;	;reaxys	11109928
chebi:1121				2-Hydroxy-3-chloropenta-2,4-dienoate		2-Hydroxy-3-chloropenta-2,4-dienoate	InChI=1S/C5H5ClO3/c1-2-3(6)4(7)5(8)9/h2,7H,1H2,(H,8,9)/b4-3-	XZOBUTBZRFDQBU-ARJAWSKDSA-N	OC(=O)C(\\O)=C(\\Cl)C=C	C5H5ClO3	148.545		chebi:60692		kegg	C11353;	;formula	C5H5ClO3
chebi:111267				5-amino-2-(3-nitrophenyl)-1-phenyl-2H-pyrrole-3,3,4-tricarbonitrile		C1=CC=C(C=C1)N2C(C(C(=C2N)C#N)(C#N)C#N)C3=CC(=CC=C3)[N+](=O)[O-]	356.338	RSKVNGROIVCQOQ-UHFFFAOYSA-N	InChI=1S/C19H12N6O2/c20-10-16-18(23)24(14-6-2-1-3-7-14)17(19(16,11-21)12-22)13-5-4-8-15(9-13)25(26)27/h1-9,17H,23H2	C19H12N6O2		chebi:23763		lincs	LSM-22723;	;formula	C19H12N6O2
chebi:64795				phytosphingosine 1-phosphate(1-)		(2S,3S,4R)-2-ammonio-3,4-dihydroxyoctadecyl phosphate	InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/p-1/t16-,17+,18-/m0/s1	AYGOSKULTISFCW-KSZLIROESA-M	4-hydroxysphinganine 1-phosphate	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O	C18H39NO6P	396.47910	(2S,3S,4R)-2-azaniumyl-3,4-dihydroxyoctadecyl phosphate		chebi:76941		formula	C18H39NO6P
chebi:5133				Fluthiacet methyl		InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3/b18-14-	403.882	Fluthiacet methyl	C15H15ClFN3O3S2	ZCNQYNHDVRPZIH-JXAWBTAJSA-N	COC(=O)CSc1cc(\\N=c2/sc(=O)n3CCCCn23)c(F)cc1Cl		chebi:16385		cas	117337-19-6;	;kegg	C10908;	;formula	C15H15ClFN3O3S2
chebi:49799				5-CHLORO-1-(4-CHLOROBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID		428.33144	5-CHLORO-1-(4-CHLOROBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID	InChI=1S/C22H15Cl2NO2S/c23-15-8-6-14(7-9-15)13-25-19-11-10-16(24)12-18(19)21(20(25)22(26)27)28-17-4-2-1-3-5-17/h1-12H,13H2,(H,26,27)	VUPOTURDKDMIGQ-UHFFFAOYSA-N	C22H15Cl2NO2S	5-chloro-1-(4-chlorobenzyl)-3-(phenylsulfanyl)-1H-indole-2-carboxylic acid	[H]OC(=O)c1c(Sc2c([H])c([H])c([H])c([H])c2[H])c2c([H])c(Cl)c([H])c([H])c2n1C([H])([H])c1c([H])c([H])c(Cl)c([H])c1[H]		chebi:46867		pdbechem	NZA;	;lincs	LSM-3219;	;formula	C22H15Cl2NO2S
chebi:95099				2-(4-amino-1-propan-2-yl-2H-pyrazolo[3,4-d]pyrimidin-3-ylidene)-5-indolol		CC(C)N1C2=C(C(=C3C=C4C=C(C=CC4=N3)O)N1)C(=NC=N2)N	C16H16N6O	InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,21,23H,1-2H3,(H2,17,18,19)	308.338	MTICIDWIKCANDD-UHFFFAOYSA-N				lincs	LSM-6357;	;formula	C16H16N6O
chebi:122644				N-[(4S,7R,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		511.586	C28H34FN3O5	UYGLFTDABBDOCR-FUMQJTLXSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4F	InChI=1S/C28H34FN3O5/c1-17-14-32(28(35)21-7-5-6-8-23(21)29)18(2)16-37-24-12-11-20(30-26(33)19-9-10-19)13-22(24)27(34)31(3)15-25(17)36-4/h5-8,11-13,17-19,25H,9-10,14-16H2,1-4H3,(H,30,33)/t17-,18+,25-/m1/s1		chebi:24995		lincs	LSM-34087;	;formula	C28H34FN3O5
chebi:57441				2,3-diketogulonate		2,3-diketo-L-gulonate	2,3-dioxo-L-gulonic	(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoate	C6H7O7	L-threo-hexo-2,3-diulosonate	OC[C@H](O)[C@@H](O)C(=O)C(=O)C([O-])=O	191.11560	GJQWCDSAOUMKSE-STHAYSLISA-M	2,3-dioxo-L-gulonate(1-)	InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/p-1/t2-,3+/m0/s1		chebi:35979	chebi:33721	chebi:36059		beilstein	3907464;	;pmid	16698813	9506998	17222174;	;formula	C6H7O7
chebi:3018				bentazone		InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3	3-(propan-2-yl)-1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-dioxide	CC(C)N1C(=O)c2ccccc2NS1(=O)=O	C10H12N2O3S	ZOMSMJKLGFBRBS-UHFFFAOYSA-N	240.27900				wikipedia	Bentazon;	;pesticides	bentazone;	;lincs	LSM-20931;	;kegg	C10965;	;formula	C10H12N2O3S;	;cas	25057-89-0;	;reaxys	530220;	;pmid	24393062	24412734	25281094
chebi:113807				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-thiophenesulfonamide		612.591	InChI=1S/C27H31Cl2N3O5S2/c1-17-13-32(18(2)16-33)27(34)21-12-20(30-39(35,36)26-5-4-10-38-26)7-9-24(21)37-25(17)15-31(3)14-19-6-8-22(28)23(29)11-19/h4-12,17-18,25,30,33H,13-16H2,1-3H3/t17-,18-,25+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CS3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	AATIEZKZMFDISZ-GAKIBJFNSA-N	C27H31Cl2N3O5S2		chebi:35358		lincs	LSM-25239;	;formula	C27H31Cl2N3O5S2
chebi:125040				LSM-36502		357.449	InChI=1S/C23H23N3O/c1-2-4-17(5-3-1)6-7-18-8-10-19(11-9-18)23-21-13-26(14-22(23)25-21)12-20-15-27-16-24-20/h1-11,15-16,21-23,25H,12-14H2/t21-,22+,23?	C1[C@@H]2C([C@@H](N2)CN1CC3=COC=N3)C4=CC=C(C=C4)C=CC5=CC=CC=C5	C23H23N3O	REHPBXNLYIBOES-AIZNXBIQSA-N				lincs	LSM-36502;	;formula	C23H23N3O
chebi:36380				emetan		InChI=1S/C25H32N2/c1-2-18-17-27-14-12-20-8-4-6-10-23(20)25(27)16-21(18)15-24-22-9-5-3-7-19(22)11-13-26-24/h3-10,18,21,24-26H,2,11-17H2,1H3/t18-,21-,24+,25-/m0/s1	KSQYVPHTTWSOHG-CKBKHPSWSA-N	[H][C@]1(C[C@@]2([H])NCCc3ccccc23)C[C@]2([H])N(CCc3ccccc23)C[C@@H]1CC	360.53506	C25H32N2	emetan				formula	C25H32N2
chebi:126916				(6R,7R,8R)-4-[(2-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C28H23FN2O3	454.493	InChI=1S/C28H23FN2O3/c29-23-9-5-4-8-22(23)28(34)30-16-24-27(25(18-32)31(24)26(33)17-30)21-14-12-20(13-15-21)11-10-19-6-2-1-3-7-19/h1-9,12-15,24-25,27,32H,16-18H2/t24-,25-,27+/m0/s1	C1[C@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5	JVSILEAOSOYGNI-OHSXHVKISA-N				lincs	LSM-38479;	;formula	C28H23FN2O3
chebi:70563				(-)-(4S,5S,10R,20S)-12,18-dihydroxyabieta-8,11,13-trien-20-aldehyde 18,20-methyl acetal		(20S)-20-methoxy-19,20-epoxyabieta-8,11,13-trien-12-ol	InChI=1S/C21H30O3/c1-13(2)15-10-14-6-7-18-20(3)8-5-9-21(18,16(14)11-17(15)22)19(23-4)24-12-20/h10-11,13,18-19,22H,5-9,12H2,1-4H3/t18-,19-,20+,21-/m0/s1	C21H30O3	CO[C@H]1OC[C@@]2(C)CCC[C@]11[C@H]2CCc2cc(C(C)C)c(O)cc12	UBQQOJDZHPQINO-BURNTYAHSA-N	330.46110		chebi:37407		reaxys	21097466;	;formula	C21H30O3;	;pmid	20961093
chebi:100936				LSM-12309		InChI=1S/C20H25N3O3/c1-2-3-15-4-6-16(7-5-15)20-17(12-21)23(18(20)14-24)19(25)13-22-8-10-26-11-9-22/h2-7,17-18,20,24H,8-11,13-14H2,1H3/t17-,18+,20+/m1/s1	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2C#N)C(=O)CN3CCOCC3)CO	KJLVFPZXKUGLPF-HBFSDRIKSA-N	355.432	C20H25N3O3				lincs	LSM-12309;	;formula	C20H25N3O3
chebi:132592				1-methylcyclopropene		1-methylcyclopropene	SHDPRTQPPWIEJG-UHFFFAOYSA-N	EthylBloc	C4H6	InChI=1S/C4H6/c1-4-2-3-4/h2H,3H2,1H3	54.091	C1(=CC1)C	1-MCP	MCP	SmartFresh	1-methylcycloprop-1-ene				wikipedia	1-Methylcyclopropene;	;pesticides	1-methylcyclopropene;	;formula	C4H6;	;cas	3100-04-7;	;reaxys	635679;	;metacyc	CPD-18751;	;pmid	26471562	26437671	26990405	26993232	26212954
chebi:121924				4-methyl-3-phenyl-1,2-dihydropyrazolo[3,4-b]pyridin-6-one		InChI=1S/C13H11N3O/c1-8-7-10(17)14-13-11(8)12(15-16-13)9-5-3-2-4-6-9/h2-7H,1H3,(H2,14,15,16,17)	225.246	C13H11N3O	CC1=CC(=O)N=C2C1=C(NN2)C3=CC=CC=C3	GVUZTAQXZLRFAL-UHFFFAOYSA-N				lincs	LSM-33367;	;formula	C13H11N3O
chebi:82653				4-[(1R)-1-hydroxy-2-\{[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino\}ethyl]phenol		C[C@@H](CCc1ccc(O)cc1)NC[C@H](O)c1ccc(O)cc1	InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3/t13-,18-/m0/s1	C18H23NO3	YJQZYXCXBBCEAQ-UGSOOPFHSA-N	301.38010		chebi:82647		pmid	12597381;	;formula	C18H23NO3
chebi:81813				Dimethametryn		CCNc1nc(NC(C)C(C)C)nc(SC)n1	255.38300	IKYICRRUVNIHPP-UHFFFAOYSA-N	C11H21N5S	InChI=1S/C11H21N5S/c1-6-12-9-14-10(13-8(4)7(2)3)16-11(15-9)17-5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)				cas	22936-75-0;	;kegg	C18537;	;formula	C11H21N5S
chebi:72044				phosphatidylserine 30:1(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS(30:1)	phosphatidylserine(30:1)	C36H67NO10P	PS 30:1	704.8916		chebi:57262		formula	C36H67NO10P
chebi:66844				phosphatidylcholine 32:6		PC 32:6	GPCho(32:6)	PC(32:6)	C40H68NO8P	phosphatidylcholine(32:6)	721.94358		chebi:57643		formula	C40H68NO8P
chebi:105290				2,3-dihydro-1,4-dioxin-5-carboxylic acid [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] ester		BHNVFJOWCQIQHP-UHFFFAOYSA-N	InChI=1S/C17H21NO5/c1-13(7-8-14-5-3-2-4-6-14)18-16(19)12-23-17(20)15-11-21-9-10-22-15/h2-6,11,13H,7-10,12H2,1H3,(H,18,19)	319.353	C17H21NO5	CC(CCC1=CC=CC=C1)NC(=O)COC(=O)C2=COCCO2				lincs	LSM-16653;	;formula	C17H21NO5
chebi:86723				lignin cw compound-2027		372.12090298	C20H20O7	JOVBAVJQHJYOID-UHFFFAOYSA-N	InChI=1S/C20H20O7/c1-24-15-7-10(3-5-13(15)21)18-12-9-26-19(17(12)20(23)27-18)11-4-6-14(22)16(8-11)25-2/h3-8,12,17-19,21-22H,9H2,1-2H3	COC=1C=C(C=CC1O)C2C3COC(C=4C=CC(=C(C4)OC)O)C3C(=O)O2				formula	C20H20O7
chebi:88263				sulfisoxazole diolamine		InChI=1S/C11H13N3O3S.C4H11NO2/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10;6-3-1-5-2-4-7/h3-6,14H,12H2,1-2H3;5-7H,1-4H2	C15H24N4O5S	372.442	FEPTXVIRMZIGFY-UHFFFAOYSA-N	sulfisoxazole diethanolamine	Sulfafurazole diolamine	Sulfafurazol 2,2'-imidodiethanol	4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide--2,2'-azanediyldi(ethan-1-ol) (1/1)	S(=O)(=O)(NC=1ON=C(C1C)C)C2=CC=C(N)C=C2.OCCNCCO				cas	4299-60-9;	;kegg	D05957;	;pmid	272602	14080864	7224931	13011090	641660;	;formula	C15H24N4O5S;	;reaxys	14856872
chebi:57772				N-acetyl-L-histidinate		(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate	N(2)-acetyl-L-histidinate	KBOJOGQFRVVWBH-ZETCQYMHSA-M	196.18330	N-acetyl-L-histidine(1-)	N(alpha)-acetyl-L-histidine	C8H10N3O3	CC(=O)N[C@@H](Cc1cnc[nH]1)C([O-])=O	InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1/t7-/m0/s1	N-acetyl-L-histidinate anion	N-acetyl-L-histidine		chebi:59874	chebi:66998		metacyc	CPD-424;	;formula	C8H10N3O3
chebi:100778				(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]-4-[3-(3-pyridinyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		623.810	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CN=CC=C4)C(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6	InChI=1S/C36H41N5O3S/c1-36(2,3)45(44)41-23-29-20-31(35(43)38-30-14-17-40(24-30)22-25-9-5-4-6-10-25)39-34(33(29)32(41)15-18-42)27-12-7-11-26(19-27)28-13-8-16-37-21-28/h4-13,16,19-21,30,32,42H,14-15,17-18,22-24H2,1-3H3,(H,38,43)/t30-,32+,45+/m0/s1	OXCAKDYULKMTMJ-MSSXPUBGSA-N	C36H41N5O3S				lincs	LSM-12152;	;formula	C36H41N5O3S
chebi:77537				trans-9-octadecenoyl-CoA(4-)		trans-9-octadecenoyl-coenzyme A(4-)	XDUHQPOXLUAVEE-MBEFLBOUSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9E)-octadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	(9E)-octadecenoyl-coenzyme(4-)	elaidoyl-coenzyme A	C39H64N7O17P3S	1027.95100	(9E)-octadecenoyl-CoA	CCCCCCCC\\C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b12-11+/t28-,32-,33-,34+,38-/m1/s1		chebi:77331		pmid	16940157	444549	3821403;	;formula	C39H64N7O17P3S
chebi:124342				1-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)urea		InChI=1S/C28H37FN4O4/c1-18-14-33(19(2)17-34)27(35)13-21-12-24(31-28(36)30-23-8-6-22(29)7-9-23)10-11-25(21)37-26(18)16-32(3)15-20-4-5-20/h6-12,18-20,26,34H,4-5,13-17H2,1-3H3,(H2,30,31,36)/t18-,19+,26+/m0/s1	C28H37FN4O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO	AMQZKZPLMSJSIN-GNBJCERTSA-N	512.617				lincs	LSM-35784;	;formula	C28H37FN4O4
chebi:80768				Gonyautoxin 1		CETRDCWBMBILAL-XXKOCQOQSA-N	InChI=1S/C10H17N7O9S/c11-6-14-5-3(2-25-8(13)18)17(21)7(12)16-1-4(26-27(22,23)24)10(19,20)9(5,16)15-6/h3-5,12,19-21H,1-2H2,(H2,13,18)(H3,11,14,15)(H,22,23,24)/t3-,4+,5-,9-/m0/s1	411.34800	NC(=O)OC[C@H]1[C@@H]2NC(=N)N[C@]22N(C[C@@H](OS(O)(=O)=O)C2(O)O)C(=N)N1O	C10H17N7O9S				cas	60748-39-2;	;kegg	C16855;	;formula	C10H17N7O9S
chebi:85273				(R)-flumequine		DPSPPJIUMHPXMA-SSDOTTSWSA-N	(5R)-9-fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid	C[C@@H]1CCc2cc(F)cc3c2n1cc(C(O)=O)c3=O	InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)/t7-/m1/s1	261.24840	C14H12FNO3		chebi:85269		reaxys	8273773;	;formula	C14H12FNO3
chebi:32762				L-tyrosinium		OUYCCCASQSFEME-QMMMGPOBSA-O	(1S)-1-carboxy-2-(4-hydroxyphenyl)ethanaminium	C9H12NO3	[NH3+][C@@H](Cc1ccc(O)cc1)C(O)=O	L-tyrosinium	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/t8-/m0/s1	L-tyrosine cation	182.19652		chebi:32786		gmelin	1150138;	;formula	C9H12NO3
chebi:37044				pyrimidine ribonucleoside 5'-triphosphate		pyrimidine ribonucleoside 5'-triphosphates		chebi:37076	chebi:26444		formula	
chebi:107824				4-(3-amino-2-imidazo[1,2-a]pyridinyl)-2-methoxyphenol		InChI=1S/C14H13N3O2/c1-19-11-8-9(5-6-10(11)18)13-14(15)17-7-3-2-4-12(17)16-13/h2-8,18H,15H2,1H3	255.272	C14H13N3O2	KLGHXLHELHJKEL-UHFFFAOYSA-N	COC1=C(C=CC(=C1)C2=C(N3C=CC=CC3=N2)N)O				lincs	LSM-19201;	;formula	C14H13N3O2
chebi:122250				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S,5S,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide		InChI=1S/C22H25FN2O7S/c23-15-2-1-3-17(9-15)33(28,29)25-18-6-5-16(32-21(18)12-26)10-22(27)24-11-14-4-7-19-20(8-14)31-13-30-19/h1-4,7-9,16,18,21,25-26H,5-6,10-13H2,(H,24,27)/t16-,18-,21+/m0/s1	C1C[C@@H]([C@H](O[C@@H]1CC(=O)NCC2=CC3=C(C=C2)OCO3)CO)NS(=O)(=O)C4=CC=CC(=C4)F	C22H25FN2O7S	NHCHTYGGSDNPNS-DJPFJPOOSA-N	480.508				lincs	LSM-33693;	;formula	C22H25FN2O7S
chebi:77084				tetradecanedioyl-CoA(5-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCC([O-])=O	tetradecanedioyl-coenzyme A(5-)	1002.83600	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[13-carboxylatotridecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C35H60N7O19P3S/c1-35(2,30(48)33(49)38-16-15-24(43)37-17-18-65-26(46)14-12-10-8-6-4-3-5-7-9-11-13-25(44)45)20-58-64(55,56)61-63(53,54)57-19-23-29(60-62(50,51)52)28(47)34(59-23)42-22-41-27-31(36)39-21-40-32(27)42/h21-23,28-30,34,47-48H,3-20H2,1-2H3,(H,37,43)(H,38,49)(H,44,45)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-5/t23-,28-,29-,30+,34-/m1/s1	DC14:0-CoA(5-)	TVXJIGZINAEEEG-XIOMLZLPSA-I	tetradecanedioyl-CoA	C35H55N7O19P3S				formula	C35H55N7O19P3S
chebi:123424				N-butan-2-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4-thiadiazolecarboxamide		CCC(C)N(CC(=O)NCC1=CC=C(C=C1)OC)C(=O)C2=CSN=N2	C17H22N4O3S	CFAQSQUURJCGNX-UHFFFAOYSA-N	InChI=1S/C17H22N4O3S/c1-4-12(2)21(17(23)15-11-25-20-19-15)10-16(22)18-9-13-5-7-14(24-3)8-6-13/h5-8,11-12H,4,9-10H2,1-3H3,(H,18,22)	362.448				lincs	LSM-34866;	;formula	C17H22N4O3S
chebi:98698				3-chloro-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		PSXVKIUCJIMJLV-WJONJSRFSA-N	C23H30ClN3O5S	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C	496.021	InChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-21-11-18(26-33(29,30)19-7-5-6-17(24)10-19)8-9-20(21)23(28)27(3)13-22(15)31-4/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16+,22+/m0/s1		chebi:24995		lincs	LSM-10077;	;formula	C23H30ClN3O5S
chebi:27464		chebi:21699	chebi:7264		N-desulfoheparin		N-Desulfoheparin	N-desulfoheparin	Heparamine	(C12H19NO17S2)n	heparamine		chebi:24505		kegg	C02440;	;formula	(C12H19NO17S2)n
chebi:44310				3'-O-phosphono-ADP-[(3R)-27-amino-3-hydroxy-2,2-dimethyl-4,8,14-trioxo-12-thia-5,9,15,19,24-pentaazaheptacosane]		1009.89660	(3R)-27-amino-3-hydroxy-2,2-dimethyl-4,8,14-trioxo-12-thia-5,9,15,19,24-pentaazaheptacos-1-yl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)	C33H62N11O17P3S	[H]O[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])SC([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])O[P@@](=O)(O[H])O[P@@](=O)(O[H])OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c(nc([H])nc23)N([H])[H])[C@]([H])(O[H])[C@]1([H])OP(=O)(O[H])O[H]	InChI=1S/C33H62N11O17P3S/c1-33(2,28(48)31(49)40-14-7-23(45)39-15-16-65-18-24(46)38-13-6-12-37-10-4-3-9-36-11-5-8-34)19-58-64(55,56)61-63(53,54)57-17-22-27(60-62(50,51)52)26(47)32(59-22)44-21-43-25-29(35)41-20-42-30(25)44/h20-22,26-28,32,36-37,47-48H,3-19,34H2,1-2H3,(H,38,46)(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,35,41,42)(H2,50,51,52)/t22-,26-,27-,28+,32-/m1/s1	BNNJEDLSMFSIRT-GMHMEAMDSA-N	(3R)-27-AMINO-3-HYDROXY-2,2-DIMETHYL-4,8,14-TRIOXO-12-THIA-5,9,15,19,24-PENTAAZAHEPTACOS-1-YL [(2S,3R,4S,5S)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE		chebi:37009	chebi:37038		pdbechem	NHQ;	;formula	C33H62N11O17P3S
chebi:118154				1-(3,5-dichlorophenyl)-3-[(2R,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		SSRDXPKUDSQVJV-PMPSAXMXSA-N	454.370	InChI=1S/C17H25Cl2N3O5S/c1-2-28(25,26)20-6-5-14-3-4-15(16(10-23)27-14)22-17(24)21-13-8-11(18)7-12(19)9-13/h7-9,14-16,20,23H,2-6,10H2,1H3,(H2,21,22,24)/t14-,15+,16+/m1/s1	CCS(=O)(=O)NCC[C@H]1CC[C@@H]([C@@H](O1)CO)NC(=O)NC2=CC(=CC(=C2)Cl)Cl	C17H25Cl2N3O5S				lincs	LSM-29603;	;formula	C17H25Cl2N3O5S
chebi:128808				[(2R,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-1-(4,5-dimethyl-2-thiazolyl)-4-(ethylaminomethyl)-2-azetidinyl]methanol		InChI=1S/C23H31N3OS/c1-4-24-13-20-22(19-11-9-18(10-12-19)17-7-5-6-8-17)21(14-27)26(20)23-25-15(2)16(3)28-23/h7,9-12,20-22,24,27H,4-6,8,13-14H2,1-3H3/t20-,21+,22+/m1/s1	C23H31N3OS	CCNC[C@@H]1[C@@H]([C@@H](N1C2=NC(=C(S2)C)C)CO)C3=CC=C(C=C3)C4=CCCC4	CBVKNURKXGGYLC-FSSWDIPSSA-N	397.579				lincs	LSM-40360;	;formula	C23H31N3OS
chebi:130984				[(3aS,4R,9bR)-8-bromo-5-methyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		CN1[C@H]([C@H]2CCN[C@H]2C3=C1C=CC(=C3)Br)CO	C13H17BrN2O	297.191	WZXLZJWWSUUIOX-JIMOISOXSA-N	InChI=1S/C13H17BrN2O/c1-16-11-3-2-8(14)6-10(11)13-9(4-5-15-13)12(16)7-17/h2-3,6,9,12-13,15,17H,4-5,7H2,1H3/t9-,12+,13-/m1/s1				lincs	LSM-42532;	;formula	C13H17BrN2O
chebi:129982				[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-phenylmethanone		InChI=1S/C30H31N3O4/c1-36-22-10-8-20(9-11-22)15-32-17-30(18-33(19-30)29(35)21-6-4-3-5-7-21)27-24-13-12-23(37-2)14-25(24)31-28(27)26(32)16-34/h3-14,26,31,34H,15-19H2,1-2H3/t26-/m1/s1	C30H31N3O4	497.586	COC1=CC=C(C=C1)CN2CC3(CN(C3)C(=O)C4=CC=CC=C4)C5=C([C@H]2CO)NC6=C5C=CC(=C6)OC	YLGFRUMMMRQJOB-AREMUKBSSA-N				lincs	LSM-41533;	;formula	C30H31N3O4
chebi:58583				4-acetamidobutanoyl-CoA(4-)		890.64400	InChI=1S/C27H45N8O18P3S/c1-15(36)29-7-4-5-18(38)57-10-9-30-17(37)6-8-31-25(41)22(40)27(2,3)12-50-56(47,48)53-55(45,46)49-11-16-21(52-54(42,43)44)20(39)26(51-16)35-14-34-19-23(28)32-13-33-24(19)35/h13-14,16,20-22,26,39-40H,4-12H2,1-3H3,(H,29,36)(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,28,32,33)(H2,42,43,44)/p-4/t16-,20-,21-,22+,26-/m1/s1	UEKGDRAHBCQADD-HDRQGHTBSA-J	C27H41N8O18P3S	CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-acetamidobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}		chebi:58342		formula	C27H41N8O18P3S
chebi:52054				ER-Tracke Blue-White DPX dye		CN(C)c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)S(=O)(=O)NCCNC(=O)c1c(F)c(F)c(F)c(F)c1F	580.52600	JMJKKMLLEHNELP-UHFFFAOYSA-N	C26H21F5N4O4S	InChI=1S/C26H21F5N4O4S/c1-35(2)16-7-3-14(4-8-16)18-13-33-26(39-18)15-5-9-17(10-6-15)40(37,38)34-12-11-32-25(36)19-20(27)22(29)24(31)23(30)21(19)28/h3-10,13,34H,11-12H2,1-2H3,(H,32,36)	N-(2-{[(4-{5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl}phenyl)sulfonyl]amino}ethyl)-2,3,4,5,6-pentafluorobenzamide		chebi:22702		formula	C26H21F5N4O4S
chebi:115051				5-[(4-ethylphenoxy)methyl]-N-(2-pyridinylmethyl)-2-furancarboxamide		C20H20N2O3	CCC1=CC=C(C=C1)OCC2=CC=C(O2)C(=O)NCC3=CC=CC=N3	UAUHBRCHPWJVAK-UHFFFAOYSA-N	336.385	InChI=1S/C20H20N2O3/c1-2-15-6-8-17(9-7-15)24-14-18-10-11-19(25-18)20(23)22-13-16-5-3-4-12-21-16/h3-12H,2,13-14H2,1H3,(H,22,23)		chebi:35618		lincs	LSM-26513;	;formula	C20H20N2O3
chebi:38408				chloromuconic acid		chloromuconic acids		chebi:36685		formula	
chebi:127782				(6R,7R,8R)-N-cyclohexyl-8-(hydroxymethyl)-2-oxo-7-(4-pyridin-4-ylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		434.532	InChI=1S/C25H30N4O3/c30-16-22-24(19-8-6-17(7-9-19)18-10-12-26-13-11-18)21-14-28(15-23(31)29(21)22)25(32)27-20-4-2-1-3-5-20/h6-13,20-22,24,30H,1-5,14-16H2,(H,27,32)/t21-,22-,24+/m0/s1	UNAUWIBTTZCXBK-WPFOTENUSA-N	C25H30N4O3	C1CCC(CC1)NC(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=NC=C5				lincs	LSM-39338;	;formula	C25H30N4O3
chebi:66548				lamellarin alpha 20-sulfate		InChI=1S/C29H23NO11S.Na/c1-36-19-6-5-15(9-18(19)31)25-26-17-12-23(39-4)24(41-42(33,34)35)13-20(17)40-29(32)28(26)30-8-7-14-10-21(37-2)22(38-3)11-16(14)27(25)30;/h5-13,31H,1-4H3,(H,33,34,35);/q;+1/p-1	C29H22NNaO11S	615.54000	sodium 14-(3-hydroxy-4-methoxyphenyl)-2,11,12-trimethoxy-6-oxo-6H-chromeno[4',3':4,5]pyrrolo[2,1-a]isoquinolin-3-yl sulfate	XFFQTURHMBFHKK-UHFFFAOYSA-M	[Na+].COc1ccc(cc1O)-c1c2c3cc(OC)c(OS([O-])(=O)=O)cc3oc(=O)c2n2ccc3cc(OC)c(OC)cc3c12				pmid	22071527	12150874	10354398;	;formula	C29H22NNaO11S;	;reaxys	8382319
chebi:34326				3,5-dichlorobiphenyl		PCB 14	3,5-Dichlorobiphenyl	3,5-dichloro-1,1'-biphenyl	Clc1cc(Cl)cc(c1)-c1ccccc1	InChI=1S/C12H8Cl2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H	C12H8Cl2	223.09732	QHZSDTDMQZPUKC-UHFFFAOYSA-N		chebi:36718	chebi:23697		cas	34883-41-5;	;kegg	C14356;	;formula	C12H8Cl2
chebi:82786				GA22-Ag NP		gum arabic (22 nm)-coated Ag nanoparticle	gum arabic (22 nm)-coated Ag nanoparticles	GA22-Ag NPs		chebi:82781		pmid	22148238
chebi:5860				Ichangin		CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]234)c2ccoc2)[C@]11COC(=O)C[C@@H]1O	C26H32O9	InChI=1S/C26H32O9/c1-22(2,31)15-9-16(27)24(4)14(25(15)12-33-18(29)10-17(25)28)5-7-23(3)19(13-6-8-32-11-13)34-21(30)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1	488.528	GNNAZOFNKOMONV-MSGMIQHVSA-N	Ichangin				cas	10171-61-6;	;kegg	C08768;	;knapsack	C00003716;	;formula	C26H32O9
chebi:101553				(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxobutylamino)-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C25H40N4O5	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)NCCC)C	RUFIKNIWNRYTLQ-HMFYCAOWSA-N	InChI=1S/C25H40N4O5/c1-7-9-23(30)27-19-10-11-21-20(13-19)24(31)28(5)15-22(33-6)17(3)14-29(18(4)16-34-21)25(32)26-12-8-2/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,26,32)(H,27,30)/t17-,18-,22+/m1/s1	476.610		chebi:24995		lincs	LSM-12916;	;formula	C25H40N4O5
chebi:122119				N-(4,5-diphenyl-2-oxazolyl)-3-methoxybenzamide		InChI=1S/C23H18N2O3/c1-27-19-14-8-13-18(15-19)22(26)25-23-24-20(16-9-4-2-5-10-16)21(28-23)17-11-6-3-7-12-17/h2-15H,1H3,(H,24,25,26)	C23H18N2O3	QRIRSUKRGULSJG-UHFFFAOYSA-N	370.401	COC1=CC=CC(=C1)C(=O)NC2=NC(=C(O2)C3=CC=CC=C3)C4=CC=CC=C4				lincs	LSM-33562;	;formula	C23H18N2O3
chebi:87293				3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylic acid		CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H]([C@@H]1CC3)C(O)=O	InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h17-18,20-21,23-25,29H,6-16H2,1-5H3,(H,30,31)/t18-,20-,21+,23+,24+,25+,27-,28-/m1/s1	RODBXVVNKJCWQR-GSQAGGHASA-N	4alpha-carboxy-5alpha-cholest-8-en-3beta-ol	C28H46O3	(3beta,4alpha,5alpha)-3-hydroxycholest-8-ene-4-carboxylic acid	430.66300		chebi:35348		hmdb	HMDB12166;	;metacyc	CPD-8619;	;formula	C28H46O3;	;lipid_maps_instance	LMST01010228
chebi:41546				N'-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine		N'-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine	[H]N(c1nc([H])c([H])c(n1)-c1sc(nc1C([H])([H])[H])C([H])([H])[H])c1c([H])c([H])c(c([H])c1[H])N(C([H])([H])[H])C([H])([H])[H]	325.43246	FGGSNQOBRJVAKL-UHFFFAOYSA-N	N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE	InChI=1S/C17H19N5S/c1-11-16(23-12(2)19-11)15-9-10-18-17(21-15)20-13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,18,20,21)	C17H19N5S				pdbechem	CK8;	;formula	C17H19N5S
chebi:15610		chebi:14302	chebi:5342	chebi:24249	chebi:10875		gibberellin A12 aldehyde		ZCTUNYRXJKLWPY-LLCOKINKSA-N	Gibberellin A12 aldehyde	C20H28O3	316.43452	10beta-formyl-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha-carboxylic acid	(1R,2S,3S,4R,8S,9S,12R)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-4-carboxylic acid	Gibberellin-A-12-aldehyde	(1alpha,4aalpha,4bbeta,10beta)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylic acid	GA12-aldehyde	InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20-/m1/s1	[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O		chebi:17478	chebi:20859		kegg	C06093;	;formula	C20H28O3;	;lipid_maps_instance	LMPR0104170040;	;cas	19436-07-8;	;metacyc	CPD1F-138;	;pmid	12226193	9112781	11261584	16668684	16668380	3754395	16667682;	;knapsack	C00000886;	;reaxys	10597707
chebi:28516		chebi:501	chebi:18888		1,2-dihydronaphthalene-1,2-diol		C10H10O2	InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H	QPUHWUSUBHNZCG-UHFFFAOYSA-N	162.18520	1,2-Dihydroxy-1,2-dihydronaphthalene	1,2-dihydronaphthalene-1,2-diol	1,2-Dihydronaphthalene-1,2-diol	OC1C=Cc2ccccc2C1O				beilstein	2045863;	;kegg	C06205;	;hmdb	HMDB60335;	;formula	C10H10O2;	;cas	7234-04-0;	;pmid	24554759
chebi:71975				retaspimycin		587.705	(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(allylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate	retaspimycin	C31H45N3O8	C=1C(=C(C2=C(C1NC(=O)C(C)=CC=C[C@@H]([C@@H](OC(N)=O)C(C)=C[C@@H]([C@H]([C@H](C[C@@H](C2)C)OC)O)C)OC)O)NCC=C)O	InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1	OAKGNIRUXAZDQF-TXHRRWQRSA-N		chebi:23003	chebi:22565		cas	857402-23-4;	;patent	WO2010135426	WO2005063714	WO2005095347	US2006205705	WO2007002093	US2008255080;	;kegg	D09375;	;reaxys	11329862;	;formula	C31H45N3O8
chebi:77349				1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate		Phosphatidylinositol Phosphate(18:2/18:2)	1,2-bis(9Z,12Z)-octadecadienoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate	PIP(18:2n6/18:2n6)	PIP(18:2(9Z,12Z)/18:2(9Z,12Z))	PIP(18:2/18:2)	Phosphatidylinositol Phosphate(36:4)	939.05460	C45H80O16P2	Phosphatidylinositol Phosphate(18:2n6/18:2n6)	1,2-dilinoleoyl-phosphatidylinositol 5-phosphate	PIP[3'](18:2(9Z,12Z)/18:2(9Z,12Z))	InChI=1S/C45H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h11-14,17-20,37,40-45,48-51H,3-10,15-16,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b13-11-,14-12-,19-17-,20-18-/t37-,40-,41-,42-,43-,44+,45-/m1/s1	PIP(18:2omega6/18:2omega6)	(2R)-3-[(hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propane-1,2-diyl (9Z,12Z,9'Z,12'Z)bis-octadeca-9,12-dienoate	LJVKYBOCYGSTNZ-XDXVSMCASA-N	Phosphatidylinositol Phosphate(18:2omega6/18:2omega6)	PIP(36:4)	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC		chebi:16500		hmdb	HMDB09987;	;formula	C45H80O16P2
chebi:94452				LSM-5167		CC1C=CC=C(C(=O)NC2C(=CNN3CCN(CC3)C)C(=O)C4=C5C(=C(C(=C4C2=O)O)C)OC(C5=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C	HMBKEXWSKGGBBT-UHFFFAOYSA-N	InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,33-35,39,44,49-51H,15-18H2,1-10H3,(H,45,55)	C43H58N4O12	822.942		chebi:24995		lincs	LSM-5167;	;formula	C43H58N4O12
chebi:57596				dTDP-4-amino-4,6-dideoxy-D-galactose(1-)		C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1[NH3+]	InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11+,12+,13-,15?/m1/s1	546.33690	dTDP-4-amino-4,6-dideoxy-D-galactose anion	C16H26N3O14P2	dTDP-4-amino-4,6-dideoxy-D-galactose	thymidine 5'-[3-(4-azaniumyl-4,6-dideoxy-D-galactopyranosyl) diphosphate]	UIVJXHWSIFBBCY-WDQPOOCWSA-M				formula	C16H26N3O14P2
chebi:17631		chebi:18911	chebi:61299	chebi:525	chebi:11164		alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp		NXPDEZAEUSDDQF-SHOVVSDRSA-N	(Man)4	666.57770	alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose	1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose	InChI=1S/C24H42O21/c25-1-5-10(30)14(34)19(21(38)39-5)44-24-20(15(35)11(31)7(3-27)42-24)45-23-17(37)18(12(32)8(4-28)41-23)43-22-16(36)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22-,23-,24-/m1/s1	alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose	Manalpha1->3Manalpha1->2Manalpha1->2Man	OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O	alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man	C24H42O21				kegg	C04861	G00172;	;reaxys	7845374;	;formula	C24H42O21;	;pmid	18047546	8898075
chebi:41963		chebi:38242	chebi:41959		(-)-taxifolin		InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m1/s1	O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1	(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one	C15H12O7	(2S,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE	CXQWRCVTCMQVQX-CABCVRRESA-N	304.25158		chebi:38747		beilstein	5765541	5450053;	;pdbechem	DH2;	;reaxys	5450053;	;formula	304.25158	C15H12O7
chebi:116817				4-(4-propan-2-yl-1-piperazinyl)phenol		220.311	C13H20N2O	BMBPGRMBBHKAEP-UHFFFAOYSA-N	InChI=1S/C13H20N2O/c1-11(2)14-7-9-15(10-8-14)12-3-5-13(16)6-4-12/h3-6,11,16H,7-10H2,1-2H3	CC(C)N1CCN(CC1)C2=CC=C(C=C2)O				lincs	LSM-28268;	;formula	C13H20N2O
chebi:88422				PC(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z))		C([C@@](COC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h14,16-17,19-21,23-24,27-28,32,34,44H,6-13,15,18,22,25-26,29-31,33,35-43H2,1-5H3/b16-14-,19-17-,21-20-,24-23-,28-27-,34-32-/t44-/m1/s1	Lecithin	GPCho(22:5n6/16:1n7)	1-Osbondoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	PC(38:6)	PC aa C38:6	Phosphatidylcholine(22:5/16:1)	(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(22:5n6/16:1n7)	806.105	GPCho(22:5w6/16:1w7)	C46H80NO8P	PC(22:5w6/16:1w7)	PC(22:5n6/16:1n7)	Phosphatidylcholine(22:5w6/16:1w7)	PC(22:5/16:1)	GPCho(22:5/16:1)	ZQVQZWAPLCJLRX-SCEKUSSYSA-N	1-Docosapentaenoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(38:6)	GPCho(38:6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08660;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H80NO8P;	;pmid	24023812
chebi:95779				4-chloro-N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C22H32ClN5O5S/c1-16-12-27(17(2)14-29)22(30)5-4-10-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,11,16-17,21,29H,4-5,10,12-15H2,1-3H3/t16-,17+,21+/m0/s1	XRXVGTRBMNTJPS-CSODHUTKSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO	514.040	C22H32ClN5O5S		chebi:24995		lincs	LSM-7158;	;formula	C22H32ClN5O5S
chebi:27706		chebi:27282	chebi:9964		(+)-vernolic acid		296.44488	(+)-leukotoxin B	C18H32O3	InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m1/s1	(+)-12(S),13(R)-vernolic acid	(9Z)-(12S,13R)-12,13-Epoxyoctadecenoic acid	CCCCC[C@H]1O[C@H]1C\\C=C/CCCCCCCC(O)=O	Vernolic acid (+)-form	cis-12S,13R,-ep, 9c-18:1	cis-12,13-Epoxy-cis-9-octadecenoic acid	12S,13R-EpOME	(9Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid	(+)-Vernolsaeure	CCPPLLJZDQAOHD-GJGKEFFFSA-N	(9Z)-(12S,13R)-12,13-epoxyoctadecenoic acid	cis-12-Epoxyoctadeca-cis-9-enoic acid	Vernolic acid		chebi:61121	chebi:38299		cas	503-07-1;	;kegg	C08368;	;formula	C18H32O3;	;lipid_maps_instance	LMFA01070017;	;beilstein	86880;	;reaxys	86880;	;pmid	5766849	8267615
chebi:95265				5,7-dimethyl-4-methylene-3-(4-methylphenyl)-1H-naphthalene		260.374	C20H20	CC1=CC=C(C=C1)C2=CCC3=CC(=CC(=C3C2=C)C)C	InChI=1S/C20H20/c1-13-5-7-17(8-6-13)19-10-9-18-12-14(2)11-15(3)20(18)16(19)4/h5-8,10-12H,4,9H2,1-3H3	LPUBIDJYIRFDOT-UHFFFAOYSA-N				lincs	LSM-6596;	;formula	C20H20
chebi:68870				rel-(+)-(5R,10R)-5-methoxycembra-1E,3E,7E,11Z,15-pentaen-20,10-olide		328.44520	C21H28O3	NQLWXHKCOGCSFI-PVHWGTCTSA-N	(4E,6E,8R*,10E,13R*)-8-methoxy-7,11-dimethyl-4-(prop-1-en-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one	CO[C@@H]1CC=C(C)C[C@H]2OC(=O)C(CC\\C(=C/C=C1\\C)C(C)=C)=C2	InChI=1S/C21H28O3/c1-14(2)17-8-7-16(4)20(23-5)11-6-15(3)12-19-13-18(10-9-17)21(22)24-19/h6-8,13,19-20H,1,9-12H2,2-5H3/b15-6+,16-7+,17-8+/t19-,20-/m1/s1		chebi:49193	chebi:25698		pmid	22032651;	;formula	C21H28O3
chebi:86423				1-[(9Z)-hexadecenyl]--[(9Z)-tetradecenoyl]-sn-glycero-3-phosphocholine		687.97040	CCCCCC\\C=C/CCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCC	SPPSEAUTRSATJZ-LSVLUJLYSA-N	1-Palmitoleyl-2-myristoleoyl-sn-glycero-3-phosphocholine	C38H74NO7P	InChI=1S/C38H74NO7P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-33-43-35-37(36-45-47(41,42)44-34-32-39(3,4)5)46-38(40)31-29-27-25-23-21-17-15-13-11-9-7-2/h13,15-16,18,37H,6-12,14,17,19-36H2,1-5H3/b15-13-,18-16-/t37-/m1/s1	(2R)-3-{[(9Z)-hexadec-9-en-1-yl]oxy}-2-{[(9Z)-tetradec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:36702	chebi:85567		hmdb	HMDB13410;	;formula	C38H74NO7P
chebi:64481				lysophosphatidylcholine 20:3		C28H52NO7P	LysoPC(20:3)	LPC(20:3)	[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O	PC 20:3_0.0	Lysophosphatidylcholine(20:3)	LPC 20:3	LyPC(20:3)		chebi:60479		pmid	19347970;	;formula	C28H52NO7P
chebi:128790				LSM-40342		440.495	C26H24N4O3	C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)C3=NC=CN=C3)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	GBNDAOCBOQNOMP-GIFXNVAJSA-N	InChI=1S/C26H24N4O3/c31-17-23-25(20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18)22-15-29(16-24(32)30(22)23)26(33)21-14-27-12-13-28-21/h1-14,22-23,25,31H,15-17H2/t22-,23+,25-/m1/s1				lincs	LSM-40342;	;formula	C26H24N4O3
chebi:91856				1-[3-methyl-2-[[2-(methylamino)-1-oxopropyl]amino]-1-oxobutyl]-N-(6-quinolinyl)-2-pyrrolidinecarboxamide		NKUCFAOLRPHEKK-UHFFFAOYSA-N	C23H31N5O3	CC(C)C(C(=O)N1CCCC1C(=O)NC2=CC3=C(C=C2)N=CC=C3)NC(=O)C(C)NC	425.525	InChI=1S/C23H31N5O3/c1-14(2)20(27-21(29)15(3)24-4)23(31)28-12-6-8-19(28)22(30)26-17-9-10-18-16(13-17)7-5-11-25-18/h5,7,9-11,13-15,19-20,24H,6,8,12H2,1-4H3,(H,26,30)(H,27,29)		chebi:16670		lincs	LSM-1779;	;formula	C23H31N5O3
chebi:117352				2-[(1S,3R,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		417.499	C22H31N3O5	InChI=1S/C22H31N3O5/c1-25(2)20(27)11-15-10-17-16-9-14(24-22(28)23-13-5-3-4-6-13)7-8-18(16)30-21(17)19(12-26)29-15/h7-9,13,15,17,19,21,26H,3-6,10-12H2,1-2H3,(H2,23,24,28)/t15-,17+,19+,21-/m1/s1	ZQPIRYHZQRYESG-ZWVMGRIOSA-N	CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCC4				lincs	LSM-28801;	;formula	C22H31N3O5
chebi:112782				N-(3-acetylphenyl)-2-thiophen-2-ylacetamide		RTOCXMYDWNDHFW-UHFFFAOYSA-N	InChI=1S/C14H13NO2S/c1-10(16)11-4-2-5-12(8-11)15-14(17)9-13-6-3-7-18-13/h2-8H,9H2,1H3,(H,15,17)	CC(=O)C1=CC(=CC=C1)NC(=O)CC2=CC=CS2	259.325	C14H13NO2S		chebi:76224		lincs	LSM-24192;	;formula	C14H13NO2S
chebi:40863		chebi:87364		3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid		3,4-Dihydroxy-9,10-anthraquinone-2-sulfonic acid	3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid	JKYKXTRKURYNGW-UHFFFAOYSA-N	ALIZARIN RED	InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)	3,4-Dihydroxy-2-anthraquinonesulfonic acid	Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1S(O)(=O)=O	Alizarin Red S	3-Alizarinsulfonic acid	320.27400	3,4-Dihydroxy-9,10-dioxo-2-anthracenesulfonic acid	Alizarin Red S free acid	C14H8O7S	9,10-Dihydro-3,4-dihydroxy-9,10-dioxo-2-anthracenesulfonic acid	1,2-Dihydroxy-3-sulfonate-9,10-anthraquinone	1,2-Dihydroxy-3-sulfoanthraquinone	Az-R		chebi:33551	chebi:37484		cas	83-61-4;	;pdbechem	AZN;	;formula	C14H8O7S;	;gmelin	379346;	;beilstein	2225330;	;pmid	14500876
chebi:96528				(2R)-2-[(4S,5S)-8-(2-fluorophenyl)-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		JEPVQKOMBMDDOB-OUDXUNEISA-N	C27H32FN3O4S	513.626	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO	InChI=1S/C27H32FN3O4S/c1-19-15-31(20(2)18-32)36(33,34)27-11-10-22(23-8-4-5-9-24(23)28)13-25(27)35-26(19)17-30(3)16-21-7-6-12-29-14-21/h4-14,19-20,26,32H,15-18H2,1-3H3/t19-,20+,26+/m0/s1				lincs	LSM-7907;	;formula	C27H32FN3O4S
chebi:81912				Dimethipin		InChI=1S/C6H10O4S2/c1-5-6(2)12(9,10)4-3-11(5,7)8/h3-4H2,1-2H3	210.27100	2,3-dihydro-5,6-dimethyl-1,4-dithiine 1,1,4,4-tetraoxide	CC1=C(C)S(=O)(=O)CCS1(=O)=O	PHVNLLCAQHGNKU-UHFFFAOYSA-N	C6H10O4S2				cas	55290-64-7;	;kegg	C18719;	;formula	C6H10O4S2
chebi:17254		chebi:43962	chebi:12025	chebi:1897	chebi:20442		4-methylcatechol		1,2-dihydroxy-4-methylbenzene	4-methyl-1,2-benzenediol	3,4-Dihydroxytoluene	Homocatechol	p-Methylpyrocatechol	p-Methylcatechol	1,2-Dihydroxy-4-methylbenzene	C7H8O2	InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3	4-Methylcatechol	124.13720	Cc1ccc(O)c(O)c1	4-Methylpyrocatechol	2-Hydroxy-4-methylphenol	Toluene-3,4-diol	ZBCATMYQYDCTIZ-UHFFFAOYSA-N	4-Methyl-1,2-dihydroxybenzene	3,4-dihydroxytoluene	Homopyrocatechol	4-methylbenzene-1,2-diol	4-Methyl-1,2-benzenediol				wikipedia	4-Methylcatechol;	;um-bbd_compid	c0126;	;pdbechem	MCT;	;kegg	C06730;	;hmdb	HMDB00873;	;formula	C7H8O2;	;cas	452-86-8;	;drugbank	DB04120;	;pmid	18499097;	;knapsack	C00002660;	;reaxys	636512
chebi:117519				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		COC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4=CC=NC=C4	InChI=1S/C22H24N2O6/c1-28-21(27)11-15-10-17-16-9-14(24-20(26)8-13-4-6-23-7-5-13)2-3-18(16)30-22(17)19(12-25)29-15/h2-7,9,15,17,19,22,25H,8,10-12H2,1H3,(H,24,26)/t15-,17+,19+,22-/m1/s1	412.437	C22H24N2O6	WSHDHBDWIVSZGZ-TXDFXGTJSA-N				lincs	LSM-28968;	;formula	C22H24N2O6
chebi:81246				alpha-Phocaecholic acid		424.57080	InChI=1S/C24H40O6/c1-12(8-19(27)22(29)30)15-4-5-16-21-17(11-20(28)24(15,16)3)23(2)7-6-14(25)9-13(23)10-18(21)26/h12-21,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15-,16+,17+,18-,19-,20+,21+,23+,24-/m1/s1	C[C@H](C[C@@H](O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C24H40O6	UJYLRDMHTJWIQW-SWSYAYITSA-N	3alpha,7alpha,12alpha,23R-Tetrahydroxycholanic acid		chebi:3098		cas	6879-45-4;	;kegg	C17651;	;formula	C24H40O6
chebi:119488				4-[(4S,5S)-5-[[[(2-fluoroanilino)-oxomethyl]-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		InChI=1S/C31H37FN4O6S/c1-20-17-36(21(2)19-37)43(40,41)29-15-14-24(22-10-12-23(13-11-22)30(38)34(3)4)16-27(29)42-28(20)18-35(5)31(39)33-26-9-7-6-8-25(26)32/h6-16,20-21,28,37H,17-19H2,1-5H3,(H,33,39)/t20-,21-,28+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4F)[C@@H](C)CO	CBIJUIOTIYQLMH-YHGPEZAFSA-N	C31H37FN4O6S	612.714				lincs	LSM-30935;	;formula	C31H37FN4O6S
chebi:122376				1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea		354.445	AVCGIXMUPLIHTE-SOUVJXGZSA-N	InChI=1S/C17H30N4O4/c1-3-6-18-17(24)19-14-5-4-13(25-15(14)12-22)11-16(23)21-9-7-20(2)8-10-21/h4-5,13-15,22H,3,6-12H2,1-2H3,(H2,18,19,24)/t13-,14-,15+/m0/s1	CCCNC(=O)N[C@H]1C=C[C@H](O[C@@H]1CO)CC(=O)N2CCN(CC2)C	C17H30N4O4				lincs	LSM-33819;	;formula	C17H30N4O4
chebi:85858				diacylglycerol 40:3		DG(40:3)	675.0764	C43H78O5	[*]OCC(CO[*])O[*]	diacylglycerol (40:3)		chebi:18035		formula	C43H78O5
chebi:74260				(19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA(4-)		(19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-coenzyme A(4-)	C55H88N7O17P3S	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	1244.31000	C34:5(omega-3)-CoA(4-)	InChI=1S/C55H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,42-44,48-50,54,65-66H,4,7,10,13,16,19-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1	(19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA	NQJHFQKOXOKOME-QHRZQZEYSA-J	19cis,22cis,25cis,28cis,31cis-tetratriacontapentaenoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}		chebi:77330		formula	C55H88N7O17P3S
chebi:45636				\{3-[(1,3,2-dioxaborolan-2-yl)oxy]propyl\}guanidine		187.005	O(CCCNC(N)=N)B1OCCO1	InChI=1S/C6H14BN3O3/c8-6(9)10-2-1-3-11-7-12-4-5-13-7/h1-5H2,(H4,8,9,10)	N-{3-[(1,3,2-dioxaborolan-2-yl)oxy]propyl}guanidine	QHANCKHXGBJANE-UHFFFAOYSA-N	C6H14BN3O3				drugbank	DB03129;	;pdbechem	SBP;	;formula	C6H14BN3O3
chebi:60890				5,5'-dibromo-BAPTA		OC(=O)CN(CC(O)=O)c1ccc(Br)cc1OCCOc1cc(Br)ccc1N(CC(O)=O)CC(O)=O	C22H22Br2N2O10	Dibromo-bapta	Br2-BAPTA	5,5'-Dibromo-1,2-bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid	KCTRRYZOCJDOTC-UHFFFAOYSA-N	2,2',2'',2'''-{ethane-1,2-diylbis[oxy(4-bromo-2,1-phenylene)nitrilo]}tetraacetic acid	634.22500	InChI=1S/C22H22Br2N2O10/c23-13-1-3-15(25(9-19(27)28)10-20(29)30)17(7-13)35-5-6-36-18-8-14(24)2-4-16(18)26(11-21(31)32)12-22(33)34/h1-4,7-8H,5-6,9-12H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)	1,2-Bis(2-bis(2-amino-5-bromophenoxy)ethane)-N,N,N',N'-tetraacetic acid	N,N'-(1,2-ethanediylbis(oxy(4-bromo-2,1-phenylene)))bis(N-(carboxymethyl))glycine	(1,2-Bis(2-bis)(carboxymethyl)amino-5-bromophenoxy)ethane		chebi:60892		cas	111248-72-7;	;reaxys	10221954;	;formula	C22H22Br2N2O10
chebi:67487				1-[2,3-Dihydro-6-hydroxy-4,7-dimethoxy-2S-(prop-1-en-2-yl)benzofuran-5-yl]ethanone		QYVDOJKGROAEHP-JTQLQIEISA-N	COc1c(O)c(C(C)=O)c(OC)c2C[C@H](Oc12)C(C)=C	InChI=1S/C15H18O5/c1-7(2)10-6-9-13(18-4)11(8(3)16)12(17)15(19-5)14(9)20-10/h10,17H,1,6H2,2-5H3/t10-/m0/s1	278.30040	C15H18O5		chebi:51683		pmid	21504148;	;formula	C15H18O5
chebi:66760				Plastoquinone 2		InChI=1S/C27H40O4/c1-19(10-8-12-21(3)14-16-25(29)27(5,6)31)9-7-11-20(2)13-15-23-18-24(28)17-22(4)26(23)30/h9,12-13,17-18,25,29,31H,7-8,10-11,14-16H2,1-6H3/b19-9+,20-13+,21-12+/t25-/m1/s1	C27H40O4	428.605	CC(C)([C@@H](CC\\C(=C\\CC\\C(=C\\CC\\C(\\C)=C\\CC1=CC(=O)C=C(C)C1=O)\\C)\\C)O)O	2-[(2E,6E,10E,14R)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-6-methylcyclohexa-2,5-diene-1,4-dione	LJDGRLBUXSKFJE-RILXQCJSSA-N		chebi:132124		pmid	15684504;	;formula	C27H40O4
chebi:116422				N-[4-[[4-(2-fluorophenyl)-1-piperazinyl]-oxomethyl]-1-oxo-2-isoquinolinyl]-2-pyrazinecarboxamide		InChI=1S/C25H21FN6O3/c26-20-7-3-4-8-22(20)30-11-13-31(14-12-30)24(34)19-16-32(25(35)18-6-2-1-5-17(18)19)29-23(33)21-15-27-9-10-28-21/h1-10,15-16H,11-14H2,(H,29,33)	C1CN(CCN1C2=CC=CC=C2F)C(=O)C3=CN(C(=O)C4=CC=CC=C43)NC(=O)C5=NC=CN=C5	472.472	FIJGPYYANFEKGF-UHFFFAOYSA-N	C25H21FN6O3				lincs	LSM-27876;	;formula	C25H21FN6O3
chebi:129206				4-[(3aS,4R,9bR)-1-acetyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile		CC(=O)N1CC[C@H]2[C@@H]1C3=C(C=CC(=C3)C4=CC=C(C=C4)C#N)N([C@H]2CO)C	C22H23N3O2	361.438	InChI=1S/C22H23N3O2/c1-14(27)25-10-9-18-21(13-26)24(2)20-8-7-17(11-19(20)22(18)25)16-5-3-15(12-23)4-6-16/h3-8,11,18,21-22,26H,9-10,13H2,1-2H3/t18-,21+,22-/m1/s1	NVEHITWFSBUOCD-BVYCBKJFSA-N				lincs	LSM-40757;	;formula	C22H23N3O2
chebi:99137				N-[(2R,4aR,12aS)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide		RQAOUBOGQGVTCU-YFVAEKQCSA-N	InChI=1S/C24H25F2N3O5/c1-27-22(30)11-17-4-5-19-21(34-17)12-33-20-6-3-16(10-18(20)24(32)29(19)2)28-23(31)13-7-14(25)9-15(26)8-13/h3,6-10,17,19,21H,4-5,11-12H2,1-2H3,(H,27,30)(H,28,31)/t17-,19-,21-/m1/s1	C24H25F2N3O5	CNC(=O)C[C@H]1CC[C@@H]2[C@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=CC(=CC(=C4)F)F)C(=O)N2C	473.470				lincs	LSM-10516;	;formula	C24H25F2N3O5
chebi:97909				2-[(1R,3S,4aR,9aS)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide		C1CCC(CC1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	497.560	InChI=1S/C27H32FN3O5/c28-21-8-4-5-9-22(21)31-27(34)30-17-10-11-23-19(12-17)20-13-18(35-24(15-32)26(20)36-23)14-25(33)29-16-6-2-1-3-7-16/h4-5,8-12,16,18,20,24,26,32H,1-3,6-7,13-15H2,(H,29,33)(H2,30,31,34)/t18-,20+,24+,26-/m0/s1	GAKFIKLLFOVZGV-BFAWKISMSA-N	C27H32FN3O5				lincs	LSM-9288;	;formula	C27H32FN3O5
chebi:95878				1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea		526.553	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3C(F)(F)F)N=N2)[C@@H](C)CO	InChI=1S/C24H33F3N6O4/c1-16-11-33(17(2)14-34)22(35)9-6-10-32-12-18(29-30-32)15-37-21(16)13-31(3)23(36)28-20-8-5-4-7-19(20)24(25,26)27/h4-5,7-8,12,16-17,21,34H,6,9-11,13-15H2,1-3H3,(H,28,36)/t16-,17-,21-/m0/s1	DTQFALQSFDATTM-FIKGOQFSSA-N	C24H33F3N6O4		chebi:24995		lincs	LSM-7257;	;formula	C24H33F3N6O4
chebi:102791				(2R,3S,4R)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-[4-(3-pyridinyl)phenyl]-2-azetidinecarbonitrile		337.373	InChI=1S/C19H19N3O3/c1-25-12-18(24)22-16(9-20)19(17(22)11-23)14-6-4-13(5-7-14)15-3-2-8-21-10-15/h2-8,10,16-17,19,23H,11-12H2,1H3/t16-,17-,19-/m0/s1	C19H19N3O3	COCC(=O)N1[C@H]([C@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CN=CC=C3)CO	NONDGOMIDWLUNU-LNLFQRSKSA-N				lincs	LSM-14137;	;formula	C19H19N3O3
chebi:75057				2-amino-5-chloro-cis,cis-muconate 6-semialdehyde zwitterion		InChI=1S/C6H6ClNO3/c7-4(3-9)1-2-5(8)6(10)11/h1-3H,8H2,(H,10,11)/b4-1+,5-2+	YEIFVAPTZWXPNE-GRSRPBPQSA-N	C6H6ClNO3	2-amino-5-chloromuconate 6-semialdehyde	[H]C(=O)C(\\Cl)=C/C=C(/[NH3+])C([O-])=O	175.57000	(2E,4E)-2-azaniumyl-5-chloro-6-oxohexa-2,4-dienoate				metacyc	CPD-9161;	;formula	C6H6ClNO3;	;pmid	15580337
chebi:103329				LSM-14673		YYKXHGZVSNLVER-IJXRJRJASA-N	C22H30N2O5	402.485	CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3CC4CCOCC4)CN2C1=O)CO)C(=O)OC	InChI=1S/C22H30N2O5/c1-3-4-15-5-6-17-20-19(22(27)28-2)16(13-25)18(12-24(17)21(15)26)23(20)11-14-7-9-29-10-8-14/h3-6,14,16,18-20,25H,7-13H2,1-2H3/t16-,18-,19+,20+/m0/s1		chebi:33575		lincs	LSM-14673;	;formula	C22H30N2O5
chebi:128035				(3S)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid		InChI=1S/C25H30N2O5S/c1-24(2,3)33(32)27-15-18-14-19(23(29)30)26-22(21(18)20(27)10-12-28)17-8-6-7-16(13-17)9-11-25(4,5)31/h6-8,13-14,20,28,31H,10,12,15H2,1-5H3,(H,29,30)/t20-,33?/m0/s1	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C#CC(C)(C)O)C(=O)O	470.583	C25H30N2O5S	BBQFZCPIKRFBCR-SQLGYAFXSA-N				lincs	LSM-39591;	;formula	C25H30N2O5S
chebi:59015				hesperetin 7-O-beta-D-glucoside		InChI=1S/C22H24O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,15,17,19-25,27-29H,7-8H2,1H3/t15-,17+,19+,20-,21+,22+/m0/s1	(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside	464.41940	C22H24O11	Eriodictiol-7-glucoside	Hesperetin 7-O-glucoside	COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1	ADSYMQORONDIDD-ZJHVPRRPSA-N		chebi:48024	chebi:38749	chebi:13637	chebi:38738		agr	IND20605580	IND20401994;	;kegg	C16422;	;hmdb	HMDB30747;	;formula	C22H24O11;	;cas	31712-49-9;	;beilstein	8661664;	;reaxys	8661664;	;knapsack	C00008297;	;pmid	22980799
chebi:47831				S,S-dimethyl-N-phenylsulfoximide		C8H11NOS	CS(C)(=O)=Nc1ccccc1	InChI=1S/C8H11NOS/c1-11(2,10)9-8-6-4-3-5-7-8/h3-7H,1-2H3	(CH3)2S(=O)=N-C6H5	dimethyl(phenylimino)-lambda(6)-sulfanone	CXXZSRYALZVKCF-UHFFFAOYSA-N	169.24508	S,S-dimethyl-N-phenylsulfoximide				beilstein	2082228;	;formula	C8H11NOS
chebi:9395				tambulin		Herbacetin 7,8,4'-trimethyl ether	KAPZSMYEZDLAFB-UHFFFAOYSA-N	InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-15(21)14(20)13-11(19)8-12(23-2)17(24-3)18(13)25-16/h4-8,19,21H,1-3H3	C18H16O7	344.31540	3,5-dihydroxy-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one	COc1ccc(cc1)-c1oc2c(OC)c(OC)cc(O)c2c(=O)c1O		chebi:28802	chebi:27124		kegg	C10189;	;formula	C18H16O7;	;lipid_maps_instance	LMPK12113151;	;cas	571-72-2;	;reaxys	343388;	;knapsack	C00001104
chebi:125023				(1R,5S)-7-[4-(3-methylphenyl)phenyl]-N-phenyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide		InChI=1S/C25H25N3O/c1-17-6-5-7-20(14-17)18-10-12-19(13-11-18)24-22-15-28(16-23(24)27-22)25(29)26-21-8-3-2-4-9-21/h2-14,22-24,27H,15-16H2,1H3,(H,26,29)/t22-,23+,24?	C25H25N3O	CC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)NC5=CC=CC=C5	383.486	ILPXZHDHNVATBC-VSGJHWFKSA-N				lincs	LSM-36485;	;formula	C25H25N3O
chebi:64350				N-methylisoleucine		CCC(C)C(NC)C(O)=O	N-methylisoleucine	InChI=1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)	C7H15NO2	KSPIYJQBLVDRRI-UHFFFAOYSA-N	3-methyl-2-methylaminopentanoic acid	145.19950	MeIle				patent	US6015800	US5622934;	;reaxys	1722061;	;formula	C7H15NO2
chebi:55418				nitroguanosine		nitroguanosines		chebi:24458		formula	
chebi:87974				(2R)-2-[(1R)-1-hydroxy-22-\{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl\}docosyl]hexacosanoate		C82H159O3	C82 alpha-mycolate (C56/C26)	C82 alpha-mycolate (l=17, m=10, n=21, p=23)	C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC	(2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoate	InChI=1S/C82H160O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-27-30-34-38-42-46-54-60-66-72-80(82(84)85)81(83)73-67-61-55-47-43-39-35-31-28-25-26-29-33-37-41-45-51-57-63-69-77-75-79(77)71-65-59-53-49-48-52-58-64-70-78-74-76(78)68-62-56-50-44-40-36-32-20-18-16-14-12-10-8-6-4-2/h76-81,83H,3-75H2,1-2H3,(H,84,85)/p-1/t76?,77?,78?,79?,80-,81-/m1/s1	1193.141	NMUKDWDWSNBARX-KBJIXYQNSA-M		chebi:59835	chebi:87903		pmid	97292;	;formula	C82H159O3
chebi:130358				N-(2-aminophenyl)-N'-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide		705.886	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO	InChI=1S/C42H51N5O5/c1-29-25-47(30(2)28-48)42(51)34-15-12-18-37(45-40(50)20-9-5-8-19-39(49)44-36-17-11-10-16-35(36)43)41(34)52-38(29)27-46(3)26-31-21-23-33(24-22-31)32-13-6-4-7-14-32/h4,6-7,10-18,21-24,29-30,38,48H,5,8-9,19-20,25-28,43H2,1-3H3,(H,44,49)(H,45,50)/t29-,30+,38+/m0/s1	C42H51N5O5	NKYSZIASVRRVQA-FCUWZOGCSA-N				lincs	LSM-41907;	;formula	C42H51N5O5
chebi:107070				N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-4,6-diphenyl-2-pyrimidinecarboxamide		IZCIIXYLFYRZPN-UHFFFAOYSA-N	InChI=1S/C25H20N4O3/c1-32-23-13-12-17(14-22(23)30)16-26-29-25(31)24-27-20(18-8-4-2-5-9-18)15-21(28-24)19-10-6-3-7-11-19/h2-16,30H,1H3,(H,29,31)	424.452	COC1=C(C=C(C=C1)C=NNC(=O)C2=NC(=CC(=N2)C3=CC=CC=C3)C4=CC=CC=C4)O	C25H20N4O3				lincs	LSM-18424;	;formula	C25H20N4O3
chebi:111426				4-(1-piperidinyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid ethyl ester		RQMWHSIXJAGYKG-UHFFFAOYSA-N	CCOC(=O)C1=CC(=C(C=C1)N2CCCCC2)NS(=O)(=O)C3=CC=CC(=C3)C(F)(F)F	InChI=1S/C21H23F3N2O4S/c1-2-30-20(27)15-9-10-19(26-11-4-3-5-12-26)18(13-15)25-31(28,29)17-8-6-7-16(14-17)21(22,23)24/h6-10,13-14,25H,2-5,11-12H2,1H3	456.480	C21H23F3N2O4S				lincs	LSM-22882;	;formula	C21H23F3N2O4S
chebi:123460				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]-1-methyl-4-imidazolesulfonamide		RVDWTGCIOVVFDR-VAMGGRTRSA-N	InChI=1S/C22H31N5O5S/c1-25-14-21(23-16-25)33(30,31)24-19-8-7-18(32-20(19)15-28)13-22(29)27-11-9-26(10-12-27)17-5-3-2-4-6-17/h2-6,14,16,18-20,24,28H,7-13,15H2,1H3/t18-,19-,20-/m1/s1	C22H31N5O5S	477.579	CN1C=C(N=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)N3CCN(CC3)C4=CC=CC=C4				lincs	LSM-34902;	;formula	C22H31N5O5S
chebi:57826				6-aminohexanoic acid zwitterion		InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)	6-azaniumylhexanoate	6-aminohexanoate	131.17290	[NH3+]CCCCCC([O-])=O	SLXKOJJOQWFEFD-UHFFFAOYSA-N	C6H13NO2	6-ammoniohexanoate				gmelin	1043025;	;formula	C6H13NO2
chebi:80971				2-Oxo-8-methylthiooctanoic acid		InChI=1S/C9H16O3S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h2-7H2,1H3,(H,11,12)	QDZNKMGEHAHOTA-UHFFFAOYSA-N	CSCCCCCCC(=O)C(O)=O	8-Methylthio-2-octanoic acid	C9H16O3S	204.28700		chebi:25754		kegg	C17224;	;knapsack	C00007643;	;formula	C9H16O3S
chebi:123461				N-[(3-fluorophenyl)methyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C21H28FN3O5/c22-16-3-1-2-15(10-16)12-23-20(27)11-17-4-5-18(19(14-26)30-17)24-21(28)13-25-6-8-29-9-7-25/h1-5,10,17-19,26H,6-9,11-14H2,(H,23,27)(H,24,28)/t17-,18-,19+/m0/s1	421.463	C1COCCN1CC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=CC=C3)F	YBKWUZNDQMZJNP-GBESFXJTSA-N	C21H28FN3O5		chebi:22475		lincs	LSM-34903;	;formula	C21H28FN3O5
chebi:84059				octyl palmitate		octyl hexadecanoate	OQILCOQZDHPEAZ-UHFFFAOYSA-N	octyl palmitate	Hexadecanoic acid, octyl ester	CCCCCCCCCCCCCCCC(=O)OCCCCCCCC	C24H48O2	368.63670	InChI=1S/C24H48O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24(25)26-23-21-19-10-8-6-4-2/h3-23H2,1-2H3		chebi:25835	chebi:10036		cas	16958-85-3;	;patent	NZ518030;	;reaxys	1796605;	;formula	C24H48O2;	;pmid	6229554
chebi:15636		chebi:10925	chebi:18602		(6R)-5,10-methylenetetrahydrofolate(2-)		N-{4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamate	[H][C@]12CNc3nc(N)[nH]c(=O)c3N1CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O	(6R)-5,10-methylenetetrahydrofolate	455.42432	QYNUQALWYRSVHF-OLZOCXBDSA-L	C20H21N7O6	(6R)-5,10-CH2-H4folate	N-(5,10-methylene-5,6,7,8-tetrahydropteroyl)-L-glutamate	InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-2/t12-,13+/m1/s1		chebi:12071		beilstein	5468618;	;formula	C20H21N7O6
chebi:93117				1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid but-2-ynyl ester		LBFWTPRSXIRKMZ-UHFFFAOYSA-N	InChI=1S/C11H15NO2/c1-3-4-8-14-11(13)10-6-5-7-12(2)9-10/h6H,5,7-9H2,1-2H3	C11H15NO2	CC#CCOC(=O)C1=CCCN(C1)C	193.243				lincs	LSM-3424;	;formula	C11H15NO2
chebi:88683				4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphate		InChI=1S/C11H14O7S/c12-9(3-6-11(13)14)7-8-1-4-10(5-2-8)18-19(15,16)17/h1-2,4-5,9,12H,3,6-7H2,(H,13,14)(H,15,16,17)	4-hydroxy-5-[4-(sulfooxy)phenyl]pentanoic acid	290.291	C=1C=C(C=CC1OS(=O)(=O)O)CC(CCC(O)=O)O	GIYMZAJHBZLOGR-UHFFFAOYSA-N	C11H14O7S		chebi:30879		hmdb	HMDB59976;	;pmid	22827565;	;formula	C11H14O7S
chebi:105970				1-(4-methoxyphenyl)-N-(4-methyl-2-pyridinyl)-5-oxo-3-pyrrolidinecarboxamide		NEKXUHCIYIJSRP-UHFFFAOYSA-N	C18H19N3O3	InChI=1S/C18H19N3O3/c1-12-7-8-19-16(9-12)20-18(23)13-10-17(22)21(11-13)14-3-5-15(24-2)6-4-14/h3-9,13H,10-11H2,1-2H3,(H,19,20,23)	325.362	CC1=CC(=NC=C1)NC(=O)C2CC(=O)N(C2)C3=CC=C(C=C3)OC				lincs	LSM-17331;	;formula	C18H19N3O3
chebi:113374				(8R,9S)-9-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		GQDZDOSXBZGUQJ-JBYIUTFZSA-N	C23H35N5O4	445.556	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC(=CC=C3)O)[C@H](C)CO	InChI=1S/C23H35N5O4/c1-17-12-27(18(2)15-29)23(31)8-5-9-28-20(11-24-25-28)16-32-22(17)14-26(3)13-19-6-4-7-21(30)10-19/h4,6-7,10-11,17-18,22,29-30H,5,8-9,12-16H2,1-3H3/t17-,18-,22-/m1/s1		chebi:24995		lincs	LSM-24784;	;formula	C23H35N5O4
chebi:114221				N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetamide		340.444	YFILQGOSMMYHAX-UHFFFAOYSA-N	CC1=CC2=C(C=C1)N=C(S2)NC(=O)CN3C=C4CCCCCC4=N3	C18H20N4OS	InChI=1S/C18H20N4OS/c1-12-7-8-15-16(9-12)24-18(19-15)20-17(23)11-22-10-13-5-3-2-4-6-14(13)21-22/h7-10H,2-6,11H2,1H3,(H,19,20,23)				lincs	LSM-25682;	;formula	C18H20N4OS
chebi:96590				2-fluoro-N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		InChI=1S/C26H31FN2O6S/c1-18-15-29(19(2)17-30)36(32,33)25-12-11-20(8-7-13-34-4)14-23(25)35-24(18)16-28(3)26(31)21-9-5-6-10-22(21)27/h5-6,9-12,14,18-19,24,30H,13,15-17H2,1-4H3/t18-,19+,24-/m0/s1	KBQBGAWQEUXRRY-GLDPYIMESA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@H]1CN(C)C(=O)C3=CC=CC=C3F)[C@H](C)CO	C26H31FN2O6S	518.600				lincs	LSM-7969;	;formula	C26H31FN2O6S
chebi:104209				1-[2-[2-(2-methoxy-6-prop-2-enylphenoxy)ethoxy]ethyl]imidazole		302.369	COC1=CC=CC(=C1OCCOCCN2C=CN=C2)CC=C	NVWWGFWYIXBRBJ-UHFFFAOYSA-N	InChI=1S/C17H22N2O3/c1-3-5-15-6-4-7-16(20-2)17(15)22-13-12-21-11-10-19-9-8-18-14-19/h3-4,6-9,14H,1,5,10-13H2,2H3	C17H22N2O3		chebi:51683		lincs	LSM-15573;	;formula	C17H22N2O3
chebi:110616				1-[(4R,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	C28H39N5O5	InChI=1S/C28H39N5O5/c1-19-15-33(26(34)17-31(3)4)20(2)18-38-24-13-12-22(30-28(36)29-21-10-8-7-9-11-21)14-23(24)27(35)32(5)16-25(19)37-6/h7-14,19-20,25H,15-18H2,1-6H3,(H2,29,30,36)/t19-,20+,25+/m0/s1	XWLPDPDFVWQKHJ-WZOHSFFVSA-N	525.641		chebi:24995		lincs	LSM-22061;	;formula	C28H39N5O5
chebi:85860				triacylglycerol 40:1		693.0917	TAG(40:1)	C43H80O6	TAG 40:1	triacylglycerol (40:1)	[*]C(=O)OCC(COC([*])=O)OC([*])=O		chebi:17855		formula	C43H80O6
chebi:114552				N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-thiazolyl]-4-methylbenzamide		445.492	CC1=CC=C(C=C1)C(=O)NC2=NC(=C(S2)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)[N+](=O)[O-]	C24H19N3O4S	DTPSWEPQHXSUHM-UHFFFAOYSA-N	InChI=1S/C24H19N3O4S/c1-15-3-5-18(6-4-15)23(28)26-24-25-21(16-7-11-19(12-8-16)27(29)30)22(32-24)17-9-13-20(31-2)14-10-17/h3-14H,1-2H3,(H,25,26,28)				lincs	LSM-26013;	;formula	C24H19N3O4S
chebi:89887				3,4-Methylene suberic acid		198.216	3,4-dimethylideneoctanedioic acid	LYUINLVGVDIMCT-UHFFFAOYSA-N	C10H14O4	OC(=O)CCCC(=C)C(=C)CC(O)=O	InChI=1S/C10H14O4/c1-7(4-3-5-9(11)12)8(2)6-10(13)14/h1-6H2,(H,11,12)(H,13,14)		chebi:35819		hmdb	HMDB59768;	;pmid	2338430;	;formula	C10H14O4
chebi:95278				N-(4,5-dihydrothiazol-2-yl)-3-(4-propan-2-ylphenyl)-2-propenamide		OHHJNGLKVUGETM-UHFFFAOYSA-N	C15H18N2OS	CC(C)C1=CC=C(C=C1)C=CC(=O)NC2=NCCS2	InChI=1S/C15H18N2OS/c1-11(2)13-6-3-12(4-7-13)5-8-14(18)17-15-16-9-10-19-15/h3-8,11H,9-10H2,1-2H3,(H,16,17,18)	274.383				lincs	LSM-6611;	;formula	C15H18N2OS
chebi:50175				2Z,4Z-acitretin		(2Z,4Z,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid	COc1cc(C)c(\\C=C\\C(C)=C\\C=C/C(C)=C\\C(O)=O)c(C)c1C	IHUNBGSDBOWDMA-FZCLVFSMSA-N	326.42934	C21H26O3	InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7-,11-10+,14-8+,15-12-		chebi:50172		beilstein	3037157;	;formula	C21H26O3
chebi:76363				5'-CUUIGCm(1)IUGCGp-3'		3562.08100	Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](CO)O[C@H]([C@@H]7O)n7ccc(N)nc7=O)O[C@H]([C@@H]6O)n6ccc(=O)[nH]c6=O)O[C@H]([C@@H]5O)n5ccc(=O)[nH]c5=O)O[C@H]([C@@H]4O)n4cnc5c(O)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c2nc(N)[nH]c3=O)n2ccc(N)nc2=O)n2cnc3c2nc(N)[nH]c3=O)n2ccc(=O)[nH]c2=O)[C@H]1O	CUUIGCm(1)IUGCGp	CpUpUpIpGpCpm(1)IpUpGpCpGp	C105H131N38O81P11	C-U-U-I-G-C-m(1)I-U-G-C-Gp	LSDBEKGILAOLOY-RSMLBAKLSA-N	InChI=1S/C105H131N38O81P11/c1-132-26-119-77-53(85(132)163)118-31-140(77)93-62(156)73(222-232(185,186)198-20-38-71(60(154)91(208-38)138-13-7-48(147)125-105(138)169)220-231(183,184)201-23-41-74(63(157)95(212-41)142-29-116-51-79(142)127-98(110)130-83(51)161)223-233(187,188)196-17-34-67(56(150)87(204-34)134-9-3-44(107)121-101(134)165)216-227(175,176)193-15-33-66(214-225(170,171)172)55(149)94(209-33)141-28-115-50-78(141)126-97(109)129-82(50)160)40(211-93)22-200-229(179,180)217-68-35(205-88(57(68)151)135-10-4-45(108)122-102(135)166)18-197-234(189,190)224-75-42(213-96(64(75)158)143-30-117-52-80(143)128-99(111)131-84(52)162)24-202-235(191,192)221-72-39(210-92(61(72)155)139-27-114-49-76(139)112-25-113-81(49)159)21-199-230(181,182)219-70-37(207-90(59(70)153)137-12-6-47(146)124-104(137)168)19-195-228(177,178)218-69-36(206-89(58(69)152)136-11-5-46(145)123-103(136)167)16-194-226(173,174)215-65-32(14-144)203-86(54(65)148)133-8-2-43(106)120-100(133)164/h2-13,25-42,54-75,86-96,144,148-158H,14-24H2,1H3,(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H2,106,120,164)(H2,107,121,165)(H2,108,122,166)(H,112,113,159)(H,123,145,167)(H,124,146,168)(H,125,147,169)(H2,170,171,172)(H3,109,126,129,160)(H3,110,127,130,161)(H3,111,128,131,162)/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1				pmid	10411130;	;formula	C105H131N38O81P11
chebi:81370				Menisdaurilide		InChI=1S/C8H8O3/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-3,6-7,9H,4H2/t6-,7-/m1/s1	152.14730	O[C@H]1C[C@H]2OC(=O)C=C2C=C1	RAXNUTINVDSFEU-RNFRBKRXSA-N	C8H8O3				cas	67765-59-7;	;kegg	C17900;	;formula	C8H8O3
chebi:91727				2-methoxy-5-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol		299.365	InChI=1S/C18H21NO3/c1-21-14-4-5-15-13(11-14)7-8-19-16(15)9-12-3-6-18(22-2)17(20)10-12/h3-6,10-11,16,19-20H,7-9H2,1-2H3	COC1=CC2=C(C=C1)C(NCC2)CC3=CC(=C(C=C3)OC)O	C18H21NO3	NYGNBPLXMNXERU-UHFFFAOYSA-N				lincs	LSM-1587;	;formula	C18H21NO3
chebi:103691				(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C22H29N3O4/c1-14-12-25(15(2)13-26)22(27)19-9-17(16-5-7-18(28-4)8-6-16)10-24-21(19)29-20(14)11-23-3/h5-10,14-15,20,23,26H,11-13H2,1-4H3/t14-,15+,20+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@@H]1CNC)[C@H](C)CO	C22H29N3O4	399.484	KUOLKNDJLDMVPT-BXTJHSDWSA-N				lincs	LSM-15035;	;formula	C22H29N3O4
chebi:114401				3-benzamido-5-bromo-2-benzofurancarboxylic acid methyl ester		HLAVQVUESAMUEE-UHFFFAOYSA-N	InChI=1S/C17H12BrNO4/c1-22-17(21)15-14(12-9-11(18)7-8-13(12)23-15)19-16(20)10-5-3-2-4-6-10/h2-9H,1H3,(H,19,20)	COC(=O)C1=C(C2=C(O1)C=CC(=C2)Br)NC(=O)C3=CC=CC=C3	C17H12BrNO4	374.186				lincs	LSM-25861;	;formula	C17H12BrNO4
chebi:34598				CBS 113A		CBS 113A	C10H10N2OS.HCl	OAQDENGCTUPZEL-UHFFFAOYSA-N	242.727	InChI=1S/C10H10N2OS.ClH/c1-7-2-3-8(9(13)6-7)12-10-11-4-5-14-10;/h2-6,13H,1H3,(H,11,12);1H	Cl.Cc1ccc(Nc2nccs2)c(O)c1				cas	110952-54-0;	;kegg	C14081;	;formula	C10H10N2OS.HCl
chebi:124461				4,4,4-trifluoro-N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		MJOLMSVGHZLLLZ-XNJGSVPQSA-N	C20H28F3N3O4	431.450	InChI=1S/C20H28F3N3O4/c1-12-10-26(13(2)11-27)19(29)15-8-14(25-18(28)6-7-20(21,22)23)4-5-16(15)30-17(12)9-24-3/h4-5,8,12-13,17,24,27H,6-7,9-11H2,1-3H3,(H,25,28)/t12-,13-,17+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CNC)[C@H](C)CO				lincs	LSM-35903;	;formula	C20H28F3N3O4
chebi:123323				3-methyl-7-[(4-methylphenyl)methyl]-8-[2-(1-piperidinyl)ethylthio]purine-2,6-dione		InChI=1S/C21H27N5O2S/c1-15-6-8-16(9-7-15)14-26-17-18(24(2)20(28)23-19(17)27)22-21(26)29-13-12-25-10-4-3-5-11-25/h6-9H,3-5,10-14H2,1-2H3,(H,23,27,28)	413.538	CC1=CC=C(C=C1)CN2C3=C(N=C2SCCN4CCCCC4)N(C(=O)NC3=O)C	FIMLBRNZJKDEJN-UHFFFAOYSA-N	C21H27N5O2S				lincs	LSM-34766;	;formula	C21H27N5O2S
chebi:109033				N-[1-(2,5-dimethoxyphenyl)-3-[2-[(5-methyl-2-thiophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide		LBSAUOQDAXVOFA-UHFFFAOYSA-N	449.524	CC1=CC=C(S1)C=NNC(=O)C(=CC2=C(C=CC(=C2)OC)OC)NC(=O)C3=CC=CC=C3	InChI=1S/C24H23N3O4S/c1-16-9-11-20(32-16)15-25-27-24(29)21(26-23(28)17-7-5-4-6-8-17)14-18-13-19(30-2)10-12-22(18)31-3/h4-15H,1-3H3,(H,26,28)(H,27,29)	C24H23N3O4S		chebi:16180		lincs	LSM-20431;	;formula	C24H23N3O4S
chebi:132150				wilforine		(1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetoxy-21-(acetoxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0(1,21).0(3,24).0(7,12)]hexacosa-7,9,11-trien-19-yl benzoate	C43H49NO18	InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(60-38(51)27-13-10-9-11-14-27)34(61-37(21)50)41(8,53)43(42,62-40)33(30)57-24(4)47/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3/t21-,30+,31+,32-,33+,34-,35+,36-,40-,41-,42+,43-/m0/s1	ZOCKGJZEUVPPPI-QSNSFFMXSA-N	867.847	[C@@]12([C@@H]([C@@H]([C@@]3([C@H]([C@]14[C@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C=5C=CC=CC5)OC([C@H](CCC6=NC=CC=C6C(OC[C@@]3(O4)C)=O)C)=O)(O)C)OC(C)=O)[H])OC(C)=O)OC(=O)C)COC(C)=O		chebi:36054	chebi:63944	chebi:47622		cas	11088-09-8;	;pmid	11738408	25425175	25958670	18976997	24651642	21982911	4712613;	;formula	C43H49NO18;	;cba	350230	353089	642181
chebi:106817				4-fluoro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		565.699	InChI=1S/C28H40FN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20+,21+,27-/m0/s1	C28H40FN3O6S	OPIQAKQROYPQNZ-XTYKIWRDSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-18172;	;formula	C28H40FN3O6S
chebi:31885				N-acetyl-L-2-aminoadipic acid		FTTGAAZKBNZDCZ-LURJTMIESA-N	CC(=O)N[C@@H](CCCC(O)=O)C(O)=O	N2-Acetyl-L-aminoadipate	InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t6-/m0/s1	C8H13NO5	(2S)-2-acetamidohexanedioic acid	203.19250		chebi:21644		kegg	C12986;	;pmid	22770225;	;formula	C8H13NO5;	;reaxys	21132196
chebi:125762				(6S,7R,8R)-7-[4-(1-cyclopentenyl)phenyl]-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		456.532	InChI=1S/C24H25FN2O4S/c25-19-6-3-7-20(12-19)32(30,31)26-13-21-24(22(15-28)27(21)23(29)14-26)18-10-8-17(9-11-18)16-4-1-2-5-16/h3-4,6-12,21-22,24,28H,1-2,5,13-15H2/t21-,22+,24-/m1/s1	C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)S(=O)(=O)C5=CC=CC(=C5)F	C24H25FN2O4S	DKXZRNXCWOKGFW-AOHZBQACSA-N				lincs	LSM-37331;	;formula	C24H25FN2O4S
chebi:62850				6,7-didehydro-17beta-estradiol		oestra-1(10),2,4,6-tetraene-3,17beta-diol	6-dehydro-17beta-estradiol	6-Dehydroestradiol	estra-1(10),2,4,6-tetraene-3,17beta-diol	270.36610	VVLCELUSWGWMSW-ZBRFXRBCSA-N	[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C=Cc1cc(O)ccc21	InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,14-17,19-20H,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	C18H22O2	Estra-1,3,5(10),6-tetraen-3,17beta-diol	Estra-1,3,5(10),6-tetraene-3,17-diol				cas	7291-41-0;	;kegg	C14590;	;pmid	18754381	17110114	9357533	11812141;	;formula	C18H22O2;	;reaxys	3138222
chebi:117891				N-[(3R,9R,10R)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C35H50N4O6	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h13-18,20,24-26,28,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26-,32+/m1/s1	LKIIRWUIYHEPDR-IXTDCBFRSA-N	622.796		chebi:24995		lincs	LSM-29340;	;formula	C35H50N4O6
chebi:88152				2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-D-glyceric acid		2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-D-glyceric acid	(2R)-3-hydroxy-2-[(alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl)oxy]propanoic acid	430.359	YYJFQOMCNVLANJ-MQZSKFSESA-N	C15H26O14	mannosylglucosylglyceric acid	[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H](C(O)=O)CO	InChI=1S/C15H26O14/c16-1-4-7(19)9(21)11(23)14(26-4)29-12-10(22)8(20)5(2-17)27-15(12)28-6(3-18)13(24)25/h4-12,14-23H,1-3H2,(H,24,25)/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1	(2R)-3-hydroxy-2-[(2-O-alpha-D-mannopyranosyl-alpha-D-glucopyranosyl)oxy]propanoic acid		chebi:61355		pmid	20061481	23826385	23921581;	;formula	C15H26O14;	;metacyc	CPD-13015
chebi:101046				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3-oxanyl]-4-methoxybenzenesulfonamide		JXWMWOXWMMUZLT-DMTNHVFBSA-N	InChI=1S/C27H36N2O6S/c1-34-22-7-10-24(11-8-22)36(32,33)28-25-12-9-23(35-26(25)19-30)18-27(31)29-15-13-21(14-16-29)17-20-5-3-2-4-6-20/h2-8,10-11,21,23,25-26,28,30H,9,12-19H2,1H3/t23-,25+,26-/m1/s1	COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	C27H36N2O6S	516.652				lincs	LSM-12419;	;formula	C27H36N2O6S
chebi:51295				anthracene-9,10-dialdehyde		9,10-anthracenedicarboxaldehyde	[H]C(=O)c1c2ccccc2c(C([H])=O)c2ccccc12	anthracene-9,10-dicarbaldehyde	C16H10O2	InChI=1S/C16H10O2/c17-9-15-11-5-1-2-6-12(11)16(10-18)14-8-4-3-7-13(14)15/h1-10H	234.24940	SBRUFOSORMQHES-UHFFFAOYSA-N		chebi:51296		cas	7044-91-9;	;beilstein	1874888;	;formula	C16H10O2
chebi:27947		chebi:4197	chebi:42063	chebi:21039		D-histidine		D-histidine	InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1	D-Histidine	HNDVDQJCIGZPNO-RXMQYKEDSA-N	N[C@H](Cc1c[nH]cn1)C(O)=O	155.15468	D-Histidin	(R)-alpha-Amino-1H-imidazole-4-propionic acid	D-HISTIDINE	DHI	C6H9N3O2	(2R)-2-amino-3-(1H-imidazol-4-yl)propanoic acid		chebi:27570	chebi:16733		cas	351-50-8;	;pdbechem	DHI;	;kegg	C06419;	;gmelin	83043;	;formula	C6H9N3O2;	;beilstein	84089;	;reaxys	84089;	;pmid	24852066	15744050	80988;	;ymdb	YMDB00794;	;metacyc	CPD-12151
chebi:48019				threose nucleic acid		TNA	threose nucleic acid	threose nucleic acids	(L)-alpha-threofuranosyl nucleic acids		chebi:33696		
chebi:58039				N-methylputrescinium(2+)		C5H16N2	104.19390	N-methylputrescine	InChI=1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3/p+2	N-methylputrescinium dication	C[NH2+]CCCC[NH3+]	(4-azaniumylbutyl)(methyl)azanium	N-methylbutane-1,4-diaminium	RMIVMBYMDISYFZ-UHFFFAOYSA-P				formula	C5H16N2
chebi:112238				N-[[2-(1H-imidazol-2-yl)-1-phenylethylidene]amino]-4-methoxybenzamide		C19H18N4O2	InChI=1S/C19H18N4O2/c1-25-16-9-7-15(8-10-16)19(24)23-22-17(13-18-20-11-12-21-18)14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,20,21)(H,23,24)	COC1=CC=C(C=C1)C(=O)NN=C(CC2=NC=CN2)C3=CC=CC=C3	HGRLOELHPCRQNR-UHFFFAOYSA-N	334.373		chebi:22723		lincs	LSM-23650;	;formula	C19H18N4O2
chebi:122495				4-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		413.443	C22H24FN3O4	PELUPFPZEXCELD-HSALFYBXSA-N	InChI=1S/C22H24FN3O4/c23-17-3-1-16(2-4-17)22(29)26-19-6-5-18(30-20(19)14-27)13-21(28)25-12-9-15-7-10-24-11-8-15/h1-8,10-11,18-20,27H,9,12-14H2,(H,25,28)(H,26,29)/t18-,19+,20-/m1/s1	C1=C[C@@H]([C@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F				lincs	LSM-33938;	;formula	C22H24FN3O4
chebi:37564		chebi:37561	chebi:20531		5-(beta-D-galactosyloxy)-L-lysine		5-(alpha-D-galactopyranosyloxy)-L-lysine	InChI=1S/C12H24N2O8/c13-3-5(1-2-6(14)11(19)20)21-12-10(18)9(17)8(16)7(4-15)22-12/h5-10,12,15-18H,1-4,13-14H2,(H,19,20)/t5?,6-,7+,8-,9-,10+,12-/m0/s1	OWGKYELXGFKIHH-IHMGZJPHSA-N	C12H24N2O8	NCC(CC[C@H](N)C(O)=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	324.32760		chebi:21994		cas	32448-36-5;	;formula	324.32760	C12H24N2O8
chebi:104681				1-cyclohexyl-3-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C30H50N4O5	546.743	VUABGABXFJSUSX-FZVPRWPTSA-N	InChI=1S/C30H50N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h14-15,17,21-24,28,35H,6-13,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22+,23+,28+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-16044;	;formula	C30H50N4O5
chebi:81796				Chlorophacinone		UDHXJZHVNHGCEC-UHFFFAOYSA-N	Clc1ccc(cc1)C(C(=O)C1C(=O)c2ccccc2C1=O)c1ccccc1	InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H	374.81600	C23H15ClO3				cas	3691-35-8;	;kegg	C18514;	;formula	C23H15ClO3
chebi:92825				1-[4-[4-[(5-bromo-2-furanyl)methylamino]phenyl]-1-piperazinyl]ethanone		CC(=O)N1CCN(CC1)C2=CC=C(C=C2)NCC3=CC=C(O3)Br	378.264	GSCZKMPUXKZISH-UHFFFAOYSA-N	C17H20BrN3O2	InChI=1S/C17H20BrN3O2/c1-13(22)20-8-10-21(11-9-20)15-4-2-14(3-5-15)19-12-16-6-7-17(18)23-16/h2-7,19H,8-12H2,1H3				lincs	LSM-3043;	;formula	C17H20BrN3O2
chebi:120125				3,5-dichloro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[1-oxo-3-(1-piperidinyl)propyl]amino]-2-oxanyl]ethyl]benzamide		InChI=1S/C23H33Cl2N3O4/c24-17-12-16(13-18(25)14-17)23(31)26-8-6-19-4-5-20(21(15-29)32-19)27-22(30)7-11-28-9-2-1-3-10-28/h12-14,19-21,29H,1-11,15H2,(H,26,31)(H,27,30)/t19-,20+,21+/m1/s1	486.433	QXXUXEAVRGHKMM-HKBOAZHASA-N	C1CCN(CC1)CCC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)C3=CC(=CC(=C3)Cl)Cl	C23H33Cl2N3O4				lincs	LSM-31568;	;formula	C23H33Cl2N3O4
chebi:70566				(+)-(5S,10R)-10,12-dihydroxy-7-oxo-20-norabieta-8,11,13-triene		InChI=1S/C19H26O3/c1-11(2)12-8-13-14(9-15(12)20)19(22)7-5-6-18(3,4)17(19)10-16(13)21/h8-9,11,17,20,22H,5-7,10H2,1-4H3/t17-,19-/m0/s1	302.40790	DVAGATJJKFDUDE-HKUYNNGSSA-N	C19H26O3	CC(C)c1cc2C(=O)C[C@H]3C(C)(C)CCC[C@]3(O)c2cc1O	(4aR,10aS)-4a,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-2,3,4,4a,10,10a-hexahydrophenanthren-9(1H)-one		chebi:36130		pmid	20961093;	;formula	C19H26O3;	;reaxys	21097456
chebi:114907				4-[2-[2-[[1-[(4-fluorophenyl)methyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-1H-indol-3-yl]ethylamino]-4-oxobutanoic acid		PSKAJKMJFXYKJG-UHFFFAOYSA-N	C26H23FN4O5S	522.550	InChI=1S/C26H23FN4O5S/c27-16-7-5-15(6-8-16)14-31-25(36)19(24(35)30-26(31)37)13-21-18(17-3-1-2-4-20(17)29-21)11-12-28-22(32)9-10-23(33)34/h1-8,13,29H,9-12,14H2,(H,28,32)(H,33,34)(H,30,35,37)	C1=CC=C2C(=C1)C(=C(N2)C=C3C(=O)NC(=S)N(C3=O)CC4=CC=C(C=C4)F)CCNC(=O)CCC(=O)O				lincs	LSM-26370;	;formula	C26H23FN4O5S
chebi:82370				1,3-Propane sultone		InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2	O=S1(=O)CCCO1	FSSPGSAQUIYDCN-UHFFFAOYSA-N	122.14300	C3H6O3S				cas	1120-71-4;	;kegg	C19296;	;formula	C3H6O3S
chebi:18511				(1S,2R)-1-amino-2-ethylcyclopropanecarboxylic acid		(+)-(1S,2R)-allocoronamic acid	C6H11NO2	RLHIWMRQDUCBDO-XINAWCOVSA-N	InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6+/m1/s1	(1S,2R)-1-amino-2-ethylcyclopropanecarboxylic acid	129.15700	CC[C@@H]1C[C@@]1(N)C(O)=O		chebi:19023		beilstein	4660426;	;formula	C6H11NO2
chebi:52132				oxacillin(1-)		UWYHMGVUTGAWSP-JKIFEVAISA-M	InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/p-1/t13-,14+,17-/m1/s1	2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylate	6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanate	400.42800	C19H18N3O5S	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C([O-])=O		chebi:51356		beilstein	4278284;	;formula	C19H18N3O5S
chebi:120673				N-(3-methoxypropyl)-2-(4-oxo-1-[1]benzopyrano[4,3-c]pyrazolyl)acetamide		MSMKEGTZPLDCOY-UHFFFAOYSA-N	315.324	InChI=1S/C16H17N3O4/c1-22-8-4-7-17-14(20)10-19-15-11-5-2-3-6-13(11)23-16(21)12(15)9-18-19/h2-3,5-6,9H,4,7-8,10H2,1H3,(H,17,20)	C16H17N3O4	COCCCNC(=O)CN1C2=C(C=N1)C(=O)OC3=CC=CC=C32				lincs	LSM-32115;	;formula	C16H17N3O4
chebi:113673				(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		InChI=1S/C25H33Cl2N3O3/c1-16-12-30(17(2)15-31)25(32)20-11-19(28(3)4)7-9-23(20)33-24(16)14-29(5)13-18-6-8-21(26)22(27)10-18/h6-11,16-17,24,31H,12-15H2,1-5H3/t16-,17+,24+/m0/s1	494.455	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	QSGCCBXTIZPHMD-OBWXTZQISA-N	C25H33Cl2N3O3		chebi:23697		lincs	LSM-25105;	;formula	C25H33Cl2N3O3
chebi:33211				mercury diacetate		mercuric diacetate	mercury(2+) acetate	diacetoxymercury	InChI=1S/2C2H4O2.Hg/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2	mercury di(acetate)	C4H6HgO4	BRMYZIKAHFEUFJ-UHFFFAOYSA-L	mercuric acetate	CC(=O)O[Hg]OC(C)=O	mercury diacetate	318.67804	bis(acetyloxy)mercury	mercury(II) acetate				cas	1600-27-7;	;beilstein	1099660;	;formula	C4H6HgO4
chebi:86272				3-hydroxylysine		InChI=1S/C6H14N2O3/c7-3-1-2-4(9)5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)	162.18700	C6H14N2O3	2,6-diamino-3-hydroxyhexanoic acid	3-hydroxylysine	NCCCC(O)C(N)C(O)=O	YSVMULOOWPBERR-UHFFFAOYSA-N		chebi:83925	chebi:24662		pmid	9815186;	;formula	C6H14N2O3
chebi:78135				1-pentadecylglycerone 3-phosphate		380.45650	C18H37O6P	InChI=1S/C18H37O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-16-18(19)17-24-25(20,21)22/h2-17H2,1H3,(H2,20,21,22)	CCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O	2-oxo-3-(pentadecyloxy)propyl dihydrogen phosphate	VWGZQKUCQYRXLX-UHFFFAOYSA-N		chebi:17197		formula	C18H37O6P
chebi:63012				1-O-(alpha-D-glucopyranosyl)-N-tetracosanylphytosphingosine		CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	C48H95NO9	VYJPNEVPFQSTHX-JXSXMKLYSA-N	830.26920	alpha-GlcCer (C24)	N-[(2S,3S,4R)-1-(alpha-D-glucopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]tetracosanamide	InChI=1S/C48H95NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(52)49-40(39-57-48-47(56)46(55)45(54)42(38-50)58-48)44(53)41(51)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h40-42,44-48,50-51,53-56H,3-39H2,1-2H3,(H,49,52)/t40-,41+,42+,44-,45+,46-,47+,48-/m0/s1	(2S,3S,4R)-1-O-(alpha-D-glucosyl)-N-tetracosanoyl-2-amino-1,3,4-octadecanetriol	Glcalpha-Cer(t18:0/24:0)		chebi:59389		reaxys	20453355;	;formula	C48H95NO9;	;pmid	20529677
chebi:107727				3-(2,4-dimethylphenyl)-N-(thiophen-2-ylmethyl)-2-propenamide		C16H17NOS	CC1=CC(=C(C=C1)C=CC(=O)NCC2=CC=CS2)C	InChI=1S/C16H17NOS/c1-12-5-6-14(13(2)10-12)7-8-16(18)17-11-15-4-3-9-19-15/h3-10H,11H2,1-2H3,(H,17,18)	JLJNSMHAAKJHQC-UHFFFAOYSA-N	271.379		chebi:23247		lincs	LSM-19105;	;formula	C16H17NOS
chebi:70147				quercetin-7-O-[alpha-L-rhamnopyranosyl(1->6)-beta-D-galactopyranoside]		IVTMALDHFAHOGL-GJRUVZIXSA-N	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(-c3ccc(O)c(O)c3)c(O)c4=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	C27H30O16	InChI=1S/C27H30O16/c1-8-17(31)20(34)23(37)26(40-8)39-7-15-18(32)21(35)24(38)27(43-15)41-10-5-13(30)16-14(6-10)42-25(22(36)19(16)33)9-2-3-11(28)12(29)4-9/h2-6,8,15,17-18,20-21,23-24,26-32,34-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,23+,24+,26+,27+/m0/s1	610.51750	2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranoside				pmid	21155593;	;formula	C27H30O16
chebi:105966				2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1-methyl-4-piperidinylidene)amino]acetamide		InChI=1S/C22H28N4O3S/c1-17-4-8-20(9-5-17)26(30(28,29)21-10-6-18(2)7-11-21)16-22(27)24-23-19-12-14-25(3)15-13-19/h4-11H,12-16H2,1-3H3,(H,24,27)	C22H28N4O3S	CC1=CC=C(C=C1)N(CC(=O)NN=C2CCN(CC2)C)S(=O)(=O)C3=CC=C(C=C3)C	UVZPDYOMYYBJDU-UHFFFAOYSA-N	428.550		chebi:35358		lincs	LSM-17327;	;formula	C22H28N4O3S
chebi:98064				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-N-ethyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		TYBSUWGSJMEJTO-YKPJRVAWSA-N	C31H38N4O4S	CCNC(=O)C1=NC(=C2[C@@H](N(CC2=C1)[S@@](=O)C(C)(C)C)CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)C(=O)N(C)C	InChI=1S/C31H38N4O4S/c1-7-32-29(37)25-18-24-19-35(40(39)31(2,3)4)26(14-15-36)27(24)28(33-25)22-12-8-10-20(16-22)21-11-9-13-23(17-21)30(38)34(5)6/h8-13,16-18,26,36H,7,14-15,19H2,1-6H3,(H,32,37)/t26-,40-/m0/s1	562.725				lincs	LSM-9443;	;formula	C31H38N4O4S
chebi:75392				LM-1685		377.84200	methyl 1-(4-chlorobenzyl)-5-(methylsulfonyl)-1H-indole-2-carboxylate	InChI=1S/C18H16ClNO4S/c1-24-18(21)17-10-13-9-15(25(2,22)23)7-8-16(13)20(17)11-12-3-5-14(19)6-4-12/h3-10H,11H2,1-2H3	C18H16ClNO4S	COC(=O)c1cc2cc(ccc2n1Cc1ccc(Cl)cc1)S(C)(=O)=O	UBZBOEWMQPWUKB-UHFFFAOYSA-N		chebi:25248	chebi:46939		lincs	LSM-5626;	;pmid	11906281;	;formula	C18H16ClNO4S;	;reaxys	9144620
chebi:29224				dibromine		dibromine	bromine	BrBr	Brom	159.80800	InChI=1S/Br2/c1-2	GDTBXPJZTBHREO-UHFFFAOYSA-N	Br2		chebi:36889		cas	7726-95-6;	;gmelin	1182;	;formula	Br2
chebi:94800				N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-yl-6-purinyl]amino]phenyl]-2-propenamide		462.591	CC(C)N1C=NC2=C1N=C(N=C2NC3=CC(=CC=C3)NC(=O)C=C)NC4CCC(CC4)N(C)C	InChI=1S/C25H34N8O/c1-6-21(34)27-18-8-7-9-19(14-18)28-23-22-24(33(15-26-22)16(2)3)31-25(30-23)29-17-10-12-20(13-11-17)32(4)5/h6-9,14-17,20H,1,10-13H2,2-5H3,(H,27,34)(H2,28,29,30,31)	DGEBYERMQBTMHV-UHFFFAOYSA-N	C25H34N8O				lincs	LSM-5970;	;formula	C25H34N8O
chebi:119212				LSM-30661		C32H36ClN3O5S	610.166	VJARKWPJXPJMID-BXOOBUKZSA-N	InChI=1S/C32H36ClN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(27-11-7-8-12-28(27)35(31)4)26-10-6-5-9-23(26)20-41-29(21)18-34(3)42(39,40)25-15-13-24(33)14-16-25/h5-16,21-22,29,37H,17-20H2,1-4H3/t21-,22+,29+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-30661;	;formula	C32H36ClN3O5S
chebi:76452				dialuric acid		OC1C(=O)NC(=O)NC1=O	C4H4N2O4	2,4,5,6-pyrimidinetetrol	5-alloxanol	BVEWMNTVZPFPQI-UHFFFAOYSA-N	144.08560	InChI=1S/C4H4N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1,7H,(H2,5,6,8,9,10)	5-hydroxypyrimidine-2,4,6(1H,3H,5H)-trione	5-hydroxybarbituric acid				cas	444-15-5;	;pmid	7302128	19204866	3337741	16744193	2537083	16745025	2730003	170855	7175727;	;formula	C4H4N2O4;	;reaxys	135130	131990
chebi:2569				alfentanil		N-{1-[2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl}-N-phenylpropanamide	CCC(=O)N(c1ccccc1)C1(CCN(CCn2nnn(CC)c2=O)CC1)COC	N-(1-(2-(4-Ethyl-5-oxo-2-tetrazolin-1-yl)ethyl)-4-(methoxymethyl)-4-piperidyl)propionanilide	alfentanil	IDBPHNDTYPBSNI-UHFFFAOYSA-N	alfentanilum	416.51720	Alfentanyl	InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3	C21H32N6O3		chebi:29347		wikipedia	Alfentanil;	;beilstein	1188293;	;kegg	D07122	C08005;	;hmdb	HMDB14940;	;formula	C21H32N6O3;	;drugbank	DB00802;	;cas	71195-58-9;	;patent	US4167574	DE2819873	US2014005223;	;reaxys	1188293;	;pmid	11999595	16621415	23446076	11240593
chebi:91979				6-(1,3-benzodioxol-5-yl)-N-(2-oxolanylmethyl)-4-quinazolinamine		C20H19N3O3	InChI=1S/C20H19N3O3/c1-2-15(24-7-1)10-21-20-16-8-13(3-5-17(16)22-11-23-20)14-4-6-18-19(9-14)26-12-25-18/h3-6,8-9,11,15H,1-2,7,10,12H2,(H,21,22,23)	349.384	C1CC(OC1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5	FMWMKOOUBGJSJD-UHFFFAOYSA-N				lincs	LSM-1942;	;formula	C20H19N3O3
chebi:76196				trans-diptoindonesin B		InChI=1S/C42H32O9/c43-27-8-4-24(5-9-27)41-38(26-16-31(47)19-32(48)17-26)40-35(20-33(49)21-37(40)51-41)39-34-15-22(1-2-23-13-29(45)18-30(46)14-23)3-12-36(34)50-42(39)25-6-10-28(44)11-7-25/h1-21,38-39,41-49H/b2-1+/t38-,39+,41+,42+/m0/s1	C42H32O9	680.69810	BDJSWDYSJPVUJA-DVYDPXLZSA-N	Oc1ccc(cc1)[C@H]1Oc2cc(O)cc([C@@H]3[C@H](Oc4ccc(\\C=C\\c5cc(O)cc(O)c5)cc34)c3ccc(O)cc3)c2[C@@H]1c1cc(O)cc(O)c1	5-[(2S,2'S,3S,3'S)-5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6'-hydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-3,4'-bi-1-benzofuran-3'-yl]benzene-1,3-diol				wikipedia	Trans-Diptoindonesin_B;	;pmid	12895539;	;formula	C42H32O9
chebi:88918				PC(14:1(9Z)/20:2(11Z,14Z))		InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h13-16,19-20,40H,6-12,17-18,21-39H2,1-5H3/b15-13-,16-14-,20-19-/t40-/m1/s1	1-Myristoleoyl-2-eicosadienoyl-sn-glycero-3-phosphocholine	GPCho(34:3)	GPCho(14:1w5/20:2w6)	PC(14:1n5/20:2n6)	PC(14:1/20:2)	PC(34:3)	(2-{[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(14:1/20:2)	Lecithin	Phosphatidylcholine(34:3)	Phosphatidylcholine(14:1n5/20:2n6)	PC aa C34:3	KBHCBANQRIOXLD-FRPVHTQQSA-N	GPCho(14:1/20:2)	GPCho(14:1n5/20:2n6)	C42H78NO8P	PC(14:1w5/20:2w6)	756.046	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(14:1w5/20:2w6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07913;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H78NO8P;	;pmid	24023812
chebi:95786				N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide		439.528	C20H29N3O6S	ZLBUSWVWPMDVDO-VKJFTORMSA-N	InChI=1S/C20H29N3O6S/c1-14-11-23(15(2)13-24)20(25)17-9-16(7-6-8-28-4)10-21-19(17)29-18(14)12-22(3)30(5,26)27/h9-10,14-15,18,24H,8,11-13H2,1-5H3/t14-,15+,18+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO		chebi:35618		lincs	LSM-7165;	;formula	C20H29N3O6S
chebi:73456				Cys-Cys-His-His		C-C-H-H	CCHH	L-Cys-L-Cys-L-His-L-His	498.58000	N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O	ZGRQPKYPJYNOKX-XUXIUFHCSA-N	InChI=1S/C18H26N8O5S2/c19-11(5-32)15(27)26-14(6-33)17(29)24-12(1-9-3-20-7-22-9)16(28)25-13(18(30)31)2-10-4-21-8-23-10/h3-4,7-8,11-14,32-33H,1-2,5-6,19H2,(H,20,22)(H,21,23)(H,24,29)(H,25,28)(H,26,27)(H,30,31)/t11-,12-,13-,14-/m0/s1	L-cysteinyl-L-cysteinyl-L-histidyl-L-histidine	C18H26N8O5S2		chebi:48030		formula	C18H26N8O5S2
chebi:50150				(2R,6R)-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine		C20H33NO	InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17-/m1/s1	(2R,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine	RYAUSSKQMZRMAI-YJEKIOLLSA-N	303.48210	CC(CN1C[C@@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C		chebi:50149		formula	C20H33NO
chebi:80760				Protein N6-(dihydrolipoyl)lysine		C8H16NOS2	206.34900	SCCC(S)CCCCC(=O)N[*]				kegg	C16832;	;formula	C8H16NOS2
chebi:43761				(2R,3R,4R,5S,6Z)-4,5-dihydroxy-6-(hydroxyimino)-2-(hydroxymethyl)piperidin-3-yl 4-O-methyl-alpha-D-maltoside		530.47774	(2R,3R,4R,5S,6Z)-4,5-dihydroxy-6-(hydroxyimino)-2-(hydroxymethyl)piperidin-3-yl 4-O-(4-O-methyl-alpha-D-glucopyranosyl)-alpha-D-glucopyranoside	C19H34N2O15	4'-O-METHYL-MALTOSYL-ALPHA (1,4)-(Z, 3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-PIPERIDIN-2-ONE	InChI=1S/C19H34N2O15/c1-32-15-6(3-23)33-19(12(29)9(15)26)36-16-7(4-24)34-18(13(30)10(16)27)35-14-5(2-22)20-17(21-31)11(28)8(14)25/h5-16,18-19,22-31H,2-4H2,1H3,(H,20,21)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,18-,19-/m1/s1	INFXBQXKGPGIEV-PXPLVWFRSA-N	[H]O\\N=C1\\N([H])[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]		chebi:24983		pdbechem	LM2;	;formula	C19H34N2O15
chebi:51981				DY-732		[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C	disodium 2-(5-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	InChI=1S/C39H50N2O12S3.2Na/c1-6-40(21-11-23-54(44,45)46)29-16-18-31-28(25-36(38(2,3)4)53-34(31)26-29)13-8-7-9-14-35-39(5,20-10-15-37(42)43)32-27-30(56(50,51)52)17-19-33(32)41(35)22-12-24-55(47,48)49;;/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52);;/q;2*+1/p-2	878.97900	C39H48N2Na2O12S3	FFDQNEOZIUXQBT-UHFFFAOYSA-L				formula	C39H48N2Na2O12S3
chebi:46946				N-sulfonyldiazepane		N-sulfonyldiazepanes		chebi:35358		formula	
chebi:114988				3-[[sulfanylidene-[[2,2,2-trichloro-1-[[(3-nitrophenyl)-oxomethyl]amino]ethyl]amino]methyl]amino]benzoic acid		InChI=1S/C17H13Cl3N4O5S/c18-17(19,20)15(22-13(25)9-3-2-6-12(8-9)24(28)29)23-16(30)21-11-5-1-4-10(7-11)14(26)27/h1-8,15H,(H,22,25)(H,26,27)(H2,21,23,30)	C17H13Cl3N4O5S	C1=CC(=CC(=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)O	GPWHVVCHKQBJTJ-UHFFFAOYSA-N	491.734				lincs	LSM-26450;	;formula	C17H13Cl3N4O5S
chebi:36166				5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid				chebi:35692		formula	
chebi:84009				(S)-prothioconazole		MNHVNIJQQRJYDH-AWEZNQCLSA-N	InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)/t14-/m0/s1	344.25900	C14H15Cl2N3OS	2-[(2S)-2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2-dihydro-3H-1,2,4-triazole-3-thione	O[C@@](Cc1ccccc1Cl)(Cn1nc[nH]c1=S)C1(Cl)CC1		chebi:84008		formula	C14H15Cl2N3OS
chebi:113517				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide		GKHFKOWAUNRHGL-CNNODRBYSA-N	C23H35N5O5S	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)N=N2)[C@@H](C)CO	493.621	InChI=1S/C23H35N5O5S/c1-17-7-5-8-21(11-17)34(31,32)26(4)14-22-18(2)12-28(19(3)15-29)23(30)9-6-10-27-13-20(16-33-22)24-25-27/h5,7-8,11,13,18-19,22,29H,6,9-10,12,14-16H2,1-4H3/t18-,19-,22+/m0/s1		chebi:24995		lincs	LSM-24924;	;formula	C23H35N5O5S
chebi:96750				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		509.621	AWVASGRLDZTAAI-HMFYCAOWSA-N	C23H35N5O6S	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)N=N2)[C@H](C)CO	InChI=1S/C23H35N5O6S/c1-17-12-28(18(2)15-29)23(30)6-5-11-27-13-19(24-25-27)16-34-22(17)14-26(3)35(31,32)21-9-7-20(33-4)8-10-21/h7-10,13,17-18,22,29H,5-6,11-12,14-16H2,1-4H3/t17-,18-,22+/m1/s1		chebi:24995		lincs	LSM-8129;	;formula	C23H35N5O6S
chebi:97965				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid		C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)O	RRHNJWQDAKAZMZ-HUOQQOJOSA-N	C22H21F3N2O6	InChI=1S/C22H21F3N2O6/c23-22(24,25)11-1-3-12(4-2-11)26-21(31)27-13-5-6-17-15(7-13)16-8-14(9-19(29)30)32-18(10-28)20(16)33-17/h1-7,14,16,18,20,28H,8-10H2,(H,29,30)(H2,26,27,31)/t14-,16+,18-,20-/m0/s1	466.408				lincs	LSM-9344;	;formula	C22H21F3N2O6
chebi:90054				TG(16:1(9Z)/16:1(9Z)/20:0)[iso3]		TG(16:1w7/16:1w7/20:0)	TAG(16:1n7/16:1n7/20:0)	(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl icosanoate	InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h20-21,23-24,52H,4-19,22,25-51H2,1-3H3/b23-20-,24-21-/t52-/m1/s1	Tracylglycerol(16:1/16:1/20:0)	Tracylglycerol(16:1n7/16:1n7/20:0)	KKJVTOLWRSMFEP-RLVGKUCASA-N	TAG(16:1/16:1/20:0)	Triacylglycerol	TAG(52:2)	859.397	TG(52:2)	Tracylglycerol(52:2)	TAG(16:1w7/16:1w7/20:0)	O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\\CCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCC	C55H102O6	1-Palmitoleoyl-2-palmitoleoyl-3-arachidonyl-glycerol	Tracylglycerol(16:1w7/16:1w7/20:0)	Triglyceride	TG(16:1n7/16:1n7/20:0)	TG(16:1/16:1/20:0)		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05431;	;metacyc	Triacylglycerols;	;formula	C55H102O6;	;pmid	20671299
chebi:34210				2,2'3,4',6,6'-Hexachloro-4-biphenylol		CTRVPKRXJXIHDV-UHFFFAOYSA-N	Oc1cc(Cl)c(c(Cl)c1Cl)-c1c(Cl)cc(Cl)cc1Cl	2,2'3,4',6,6'-Hexachloro-4-biphenylol	InChI=1S/C12H4Cl6O/c13-4-1-5(14)9(6(15)2-4)10-7(16)3-8(19)11(17)12(10)18/h1-3,19H	C12H4Cl6O	376.878		chebi:27096		cas	153505-86-3;	;kegg	C14198;	;formula	C12H4Cl6O
chebi:36152				2-heptenoic acid		Hept-2-ensaeure	alpha-Hexylen-alpha-carbonsaeure	2-heptenoic acids	alpha-heptenoic acid	hept-2-enoic acid	(1-hexenyl)carboxylic acid	128.16898	YURNCBVQZBJDAJ-UHFFFAOYSA-N	InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)	C7H12O2	alpha.beta-Heptensaeure	C7:1, n-5	hept-2-enoic acids	7:1, n-5	[H]C(CCCC)=CC(O)=O	3-(n-butyl)acrylic acid		chebi:36151	chebi:79020		cas	18999-28-5;	;reaxys	1745121;	;formula	C7H12O2;	;lipid_maps_instance	LMFA01030012
chebi:93513				2-(4-chlorophenyl)-4-propan-2-yloxyquinazoline		CC(C)OC1=NC(=NC2=CC=CC=C21)C3=CC=C(C=C3)Cl	InChI=1S/C17H15ClN2O/c1-11(2)21-17-14-5-3-4-6-15(14)19-16(20-17)12-7-9-13(18)10-8-12/h3-11H,1-2H3	C17H15ClN2O	298.767	PFSMHAKCRAKQKN-UHFFFAOYSA-N				lincs	LSM-3936;	;formula	C17H15ClN2O
chebi:88257				(8E,10E,12Z)-octadecatrienoyl-containing glycerolipid		C(=C/CCCCCCC(=O)*)\\C=C\\C=C/CCCCC	a (8E,10E,12Z)-octadecatrienoyl-containing glycerolipid	C18H29OR	261.423		chebi:33308		formula	C18H29OR
chebi:36748		chebi:25210	chebi:25209		mesobiliverdin		CXQHEXWJGZEPFP-BBROENKCSA-N	C33H38N4O6	586.67818	InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-15,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-	3,18-diethyl-2,7,13,17-tetramethyl-1,19-dioxo-1,19,22,24-tetrahydro-21H-biline-8,12-dipropanoic acid	mesobiliverdin IX	mesobiliverdin IXalpha	3,18-diethyl-1,19,22,24-tetrahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid	CCC1=C(C)\\C(NC1=O)=C\\C1=N\\C(=C/c2[nH]c(\\C=C3NC(=O)C(C)=C/3CC)c(C)c2CCC(O)=O)\\C(CCC(O)=O)=C1C	8,12-bis(2-carboxyethyl)-3,18-diethyl-2,7,13,17-tetramethylbilin-1,19(21H,24H)-dione				cas	493-88-9;	;beilstein	3823061	75100;	;pmid	1559975;	;formula	C33H38N4O6	586.67818;	;reaxys	75100
chebi:128190				1-[[(2S,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		InChI=1S/C27H38N4O5/c1-18-15-31(19(2)17-32)26(33)14-20-13-22(29(3)4)9-12-24(20)36-25(18)16-30(5)27(34)28-21-7-10-23(35-6)11-8-21/h7-13,18-19,25,32H,14-17H2,1-6H3,(H,28,34)/t18-,19+,25-/m1/s1	C27H38N4O5	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO	ATOUFFMQMQIITO-HHJKRLRDSA-N	498.615				lincs	LSM-39745;	;formula	C27H38N4O5
chebi:90499				(7Z,10Z,13Z)-hexadecatrienoate		(7Z,10Z,13Z)-hexadeca-7,10,13-trienoate	[O-]C(CCCCC/C=C\\C/C=C\\C/C=C\\CC)=O	KBGYPXOSNDMZRV-PDBXOOCHSA-M	249.369	InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,6-7,9-10H,2,5,8,11-15H2,1H3,(H,17,18)/p-1/b4-3-,7-6-,10-9-	C16H25O2		chebi:90582		formula	C16H25O2
chebi:106597				N-[(5S,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		OXKAOHVNWAVCBO-ZMPRRUGASA-N	C24H31N5O5	469.534	InChI=1S/C24H31N5O5/c1-15-12-29(17(3)30)16(2)14-34-21-10-18(27-23(31)20-11-25-8-9-26-20)6-7-19(21)24(32)28(4)13-22(15)33-5/h6-11,15-16,22H,12-14H2,1-5H3,(H,27,31)/t15-,16+,22-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C		chebi:24995		lincs	LSM-17955;	;formula	C24H31N5O5
chebi:131785				Ro 5-3335		XWNMORIHKRROGW-UHFFFAOYSA-N	7-chloro-5-(2-pyrryl)-3H-1,4-benzodiazepin-2(H)-one	InChI=1S/C13H10ClN3O/c14-8-3-4-10-9(6-8)13(11-2-1-5-15-11)16-7-12(18)17-10/h1-6,15H,7H2,(H,17,18)	CBFbeta-Runx1 inhibitor II	C13H10ClN3O	7-chloro-5-(1H-pyrrol-2-yl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one	Ro5-3335	259.691	Ro-5-3335	C12=CC=C(C=C1C(=NCC(N2)=O)C=3NC=CC3)Cl				cas	30195-30-3;	;patent	DE2017060;	;pmid	1397654	8351676	22912405	24651404	1282790	7884917	1362952	8083610;	;formula	C13H10ClN3O;	;reaxys	617385
chebi:82829				sphinganine-based sphingolipid		C19H37NO3R2	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[*])NC([*])=O	Sphinganine-based sphingolipids	dihydrosphingosine-based sphingolipid				formula	C19H37NO3R2
chebi:31221				Anetholtrithion		Anetholtrithion	Trithioanethole	C10H8OS3				cas	532-11-6;	;kegg	D01584;	;formula	C10H8OS3
chebi:33149				tetraphenylene		InChI=1S/C24H16/c1-2-10-18-17(9-1)19-11-3-4-13-21(19)23-15-7-8-16-24(23)22-14-6-5-12-20(18)22/h1-16H/b19-17-,20-18-,23-21-,24-22-	304.38384	tetraphenylene	KTQYWNARBMKMCX-LEYBOLSUSA-N	c1ccc-2c(c1)-c1ccccc1-c1ccccc1-c1ccccc-21	C24H16				beilstein	1970701;	;gmelin	1478560;	;formula	C24H16
chebi:31058				13-Dihydrocarminomycin		13-Dihydrocarminomycin	515.510	CC(O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1	C26H29NO10	InChI=1S/C26H29NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9-10,13,15-16,21,28-30,32,34-35H,6-8,27H2,1-2H3/t9-,10?,13-,15-,16-,21+,26-/m0/s1	YXBSCYMMPXQFDS-XELZYMDQSA-N				cas	62182-86-9;	;kegg	C12431;	;formula	C26H29NO10
chebi:113982				(2S)-2-[(4R,5R)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		VRPITXDQEALDAT-WWMYMODYSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3)O[C@H]1CN(C)C)[C@@H](C)CO	418.552	InChI=1S/C22H30N2O4S/c1-16-13-24(17(2)15-25)29(26,27)22-11-10-19(18-8-6-5-7-9-18)12-20(22)28-21(16)14-23(3)4/h5-12,16-17,21,25H,13-15H2,1-4H3/t16-,17+,21+/m1/s1	C22H30N2O4S		chebi:35618		lincs	LSM-25414;	;formula	C22H30N2O4S
chebi:81776				Penoxsulam		C16H14F5N5O5S	COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12	InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)	SYJGKVOENHZYMQ-UHFFFAOYSA-N	483.37000				cas	219714-96-2;	;kegg	C18481;	;formula	C16H14F5N5O5S
chebi:127699				(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)F)[C@H](C)CO	ONQMEPPIAFCLFG-FHAGJXEFSA-N	482.591	C27H35FN4O3	InChI=1S/C27H35FN4O3/c1-19-15-32(20(2)18-33)27(34)24-13-22(7-6-12-30(3)4)14-29-26(24)35-25(19)17-31(5)16-21-8-10-23(28)11-9-21/h8-11,13-14,19-20,25,33H,12,15-18H2,1-5H3/t19-,20-,25+/m1/s1				lincs	LSM-39256;	;formula	C27H35FN4O3
chebi:117555				2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		471.522	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC(=CC=C4)F	C25H30FN3O5	InChI=1S/C25H30FN3O5/c1-29(2)13-24(32)28-17-6-7-21-19(9-17)20-10-18(33-22(14-30)25(20)34-21)11-23(31)27-12-15-4-3-5-16(26)8-15/h3-9,18,20,22,25,30H,10-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,20+,22+,25-/m1/s1	AANFNNZNKVIOFO-XOQZDTPSSA-N		chebi:22475		lincs	LSM-29004;	;formula	C25H30FN3O5
chebi:80490				Pinobanksin 3-O-acetate		314.28950	InChI=1S/C17H14O6/c1-9(18)22-17-15(21)14-12(20)7-11(19)8-13(14)23-16(17)10-5-3-2-4-6-10/h2-8,16-17,19-20H,1H3/t16-,17+/m1/s1	CC(=O)O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccccc1	C17H14O6	BJYHZSNSMVEQEH-SJORKVTESA-N		chebi:48039		cas	52117-69-8;	;kegg	C16418;	;knapsack	C00008731;	;formula	C17H14O6
chebi:35181		chebi:35180	chebi:11956		4-amino-4-deoxychorismate(2-)		C10H9NO5	InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1	OIUJHGOLFKDBSU-HTQZYQBOSA-L	223.18220	(3R,4R)-4-amino-3-[(1-carboxylatoethenyl)oxy]cyclohexa-1,5-diene-1-carboxylate	ADC	4-Amino-4-deoxychorismate	N[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O		chebi:28965		kegg	C11355;	;metacyc	4-AMINO-4-DEOXYCHORISMATE;	;formula	C10H9NO5;	;reaxys	21082541
chebi:114653				4-[[(4-methyl-5-thieno[3,2-b]pyrrolyl)-oxomethyl]amino]benzoic acid methyl ester		InChI=1S/C16H14N2O3S/c1-18-12-7-8-22-14(12)9-13(18)15(19)17-11-5-3-10(4-6-11)16(20)21-2/h3-9H,1-2H3,(H,17,19)	SPJSKAAMTRHOJN-UHFFFAOYSA-N	C16H14N2O3S	CN1C2=C(C=C1C(=O)NC3=CC=C(C=C3)C(=O)OC)SC=C2	314.361				lincs	LSM-26115;	;formula	C16H14N2O3S
chebi:118190				3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		SVHHNONGWSEYCY-BBWFWOEESA-N	C1COCCN1C(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	C19H23FN2O5	378.395	InChI=1S/C19H23FN2O5/c20-14-3-1-2-13(10-14)19(25)21-16-5-4-15(27-17(16)12-23)11-18(24)22-6-8-26-9-7-22/h1-5,10,15-17,23H,6-9,11-12H2,(H,21,25)/t15-,16+,17-/m0/s1				lincs	LSM-29639;	;formula	C19H23FN2O5
chebi:127638				3-[(3aS,4R,9bS)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		C26H22FN3O2	GUNIHDHNDNIIMI-OPXMRZJTSA-N	427.471	C1CN([C@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC=CC(=C4)C#N)CO)C(=O)C5=CC=CC=C5F	InChI=1S/C26H22FN3O2/c27-22-7-2-1-6-19(22)26(32)30-11-10-20-24(15-31)29-23-9-8-18(13-21(23)25(20)30)17-5-3-4-16(12-17)14-28/h1-9,12-13,20,24-25,29,31H,10-11,15H2/t20-,24-,25-/m0/s1				lincs	LSM-39195;	;formula	C26H22FN3O2
chebi:10436				beta-ocimene		trans-3,7-dimethylocta-1,3,6-triene	CC(=CCC=C(C=C)C)C	InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3	C10H16	136.234	IHPKGUQCSIINRJ-UHFFFAOYSA-N				formula	C10H16
chebi:87523				4-ethyl-1-hexene		112.21260	4-ethylhex-1-ene	InChI=1S/C8H16/c1-4-7-8(5-2)6-3/h4,8H,1,5-7H2,2-3H3	C8H16	CCC(CC)CC=C	OPMUAJRVOWSBTP-UHFFFAOYSA-N		chebi:32878		cas	16746-85-3;	;reaxys	1814539;	;formula	C8H16
chebi:9941				velloquercetin		7-(3,4-dihydroxyphenyl)-4,6-dihydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-5H-furo[3,2-g]chromen-5-one	368.33680	2''-isopropenyldihydrofurano(4'',5'':6,7)quercetin	C20H16O7	InChI=1S/C20H16O7/c1-8(2)13-6-10-14(26-13)7-15-16(17(10)23)18(24)19(25)20(27-15)9-3-4-11(21)12(22)5-9/h3-5,7,13,21-23,25H,1,6H2,2H3	CC(=C)C1Cc2c(O1)cc1oc(-c3ccc(O)c(O)c3)c(O)c(=O)c1c2O	YFDRNZOCVRPNBL-UHFFFAOYSA-N		chebi:28802		kegg	C10194;	;formula	C20H16O7;	;lipid_maps_instance	LMPK12112283;	;cas	139955-63-8;	;reaxys	5360077;	;knapsack	C00005099
chebi:81511				1,2,3,6,7,8-Hexachlorodibenzofuran		PCDF 121	C12H2Cl6O	374.86200	1,2,3,6,7,8-HxCDF	JEYJJJXOFWNEHN-UHFFFAOYSA-N	Clc1cc2oc3c(Cl)c(Cl)c(Cl)cc3c2c(Cl)c1Cl	InChI=1S/C12H2Cl6O/c13-4-1-3-7-6(2-5(14)8(15)10(7)17)19-12(3)11(18)9(4)16/h1-2H				cas	57117-44-9;	;kegg	C18109;	;formula	C12H2Cl6O
chebi:37489				flavopurpurin		256.21032	QWPVOAUJFKGLQA-UHFFFAOYSA-N	flavopurpurin	1,2,6-trihydroxyanthracene-9,10-dione	C14H8O5	InChI=1S/C14H8O5/c15-6-1-2-7-9(5-6)12(17)8-3-4-10(16)14(19)11(8)13(7)18/h1-5,15-16,19H	1,2,6-trihydroxyanthraquinone	Oc1ccc2C(=O)c3c(O)c(O)ccc3C(=O)c2c1	1,2,6-trihydroxy-9,10-anthraquinone		chebi:37488		beilstein	3364823;	;cas	82-29-1;	;formula	C14H8O5
chebi:49105				thiamine hydrochloride		C12H18Cl2N4OS	thiaminium chloride hydrochloride	thiamine chloride hydrochloride	thiamine dichloride	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride	337.270	DPJRMOMPQZCRJU-UHFFFAOYSA-M	InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1	C12H17N4OS.HCl.Cl	3-[(4-azaniumyl-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium dichloride	thiamine(2+) dichloride	thiamine HCl	C([N+]=1C(=C(SC1)CCO)C)C=2C(=NC(C)=NC2)N.[Cl-].Cl				wikipedia	Thiamine;	;beilstein	3642937	3851771;	;kegg	D02094;	;gmelin	31154	691133;	;formula	C12H18Cl2N4OS	C12H17N4OS.HCl.Cl;	;cas	67-03-8;	;pmid	12224421	27163892	26616989;	;reaxys	17124533
chebi:52716				CellTracker red CMTPX 6-isomer		BFKXVYPQJDQWTE-UHFFFAOYSA-N	CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(NC(=O)c2ccc(CCl)cc2)ccc1C([O-])=O	InChI=1S/C42H40ClN3O4/c1-23-20-41(3,4)45(7)34-18-36-32(16-29(23)34)38(33-17-30-24(2)21-42(5,6)46(8)35(30)19-37(33)50-36)31-15-27(13-14-28(31)40(48)49)44-39(47)26-11-9-25(22-43)10-12-26/h9-21H,22H2,1-8H3,(H-,44,47,48,49)	686.23800	4-({[4-(chloromethyl)phenyl]carbonyl}amino)-2-(1,2,2,4,8,10,10,11-octamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-6-yl)benzoate	C42H40ClN3O4				formula	C42H40ClN3O4
chebi:10352				beta-amyrin		JFSHUTJDVKUMTJ-QHPUVITPSA-N	3beta-hydroxyolean-12-ene	olean-12-en-3beta-ol	beta-Amyrin	[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C	amyrin	(3beta)-olean-12-en-3-ol	InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1	C30H50O	beta-amyrin	426.71740	beta-Amyrenol		chebi:35681		kegg	C08616;	;formula	C30H50O;	;lipid_maps_instance	LMPR0106150015;	;cas	559-70-6;	;metacyc	CPD-6948;	;reaxys	2063468;	;knapsack	C00003738;	;pmid	5639923	21046981	24079177	25115087	24960408	16478469	6875511	25026352	17803686
chebi:94116				N-(2,4-dimethylphenyl)sulfonyl-2-(1-naphthalenyloxy)acetamide		InChI=1S/C20H19NO4S/c1-14-10-11-19(15(2)12-14)26(23,24)21-20(22)13-25-18-9-5-7-16-6-3-4-8-17(16)18/h3-12H,13H2,1-2H3,(H,21,22)	CC1=CC(=C(C=C1)S(=O)(=O)NC(=O)COC2=CC=CC3=CC=CC=C32)C	369.436	C20H19NO4S	XUQKEZBAUFWSTP-UHFFFAOYSA-N				lincs	LSM-4724;	;formula	C20H19NO4S
chebi:55458				1-(beta-D-ribofuranosyl)-1,4-dihydronicotinamide		256.25510	C11H16N2O5	1-(beta-D-ribofuranosyl)-1,4-dihydronicotinamide	Reduced nicotinamide riboside	1-(beta-D-ribofuranosyl)-1,4-dihydropyridine-3-carboxamide	NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	MAKBMGXNXXXBFE-TURQNECASA-N	1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide	InChI=1S/C11H16N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1,3-4,7-9,11,14-16H,2,5H2,(H2,12,17)/t7-,8-,9-,11-/m1/s1		chebi:47896		beilstein	487793;	;kegg	C15497;	;formula	C11H16N2O5
chebi:99874				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-pyridin-4-ylacetamide		LVKYMQHIUYSGLY-HMMJVGNDSA-N	480.557	InChI=1S/C26H32N4O5/c1-29-8-10-30(11-9-29)25(33)15-19-14-21-20-13-18(28-24(32)12-17-4-6-27-7-5-17)2-3-22(20)35-26(21)23(16-31)34-19/h2-7,13,19,21,23,26,31H,8-12,14-16H2,1H3,(H,28,32)/t19-,21+,23+,26-/m1/s1	C26H32N4O5	CN1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5				lincs	LSM-11253;	;formula	C26H32N4O5
chebi:112902				1-[(3-bromo-6-oxo-1-cyclohexa-2,4-dienylidene)methylamino]-3-(2-phenylethyl)thiourea		WTOQYFLBTWTRQX-UHFFFAOYSA-N	InChI=1S/C16H16BrN3OS/c17-14-6-7-15(21)13(10-14)11-19-20-16(22)18-9-8-12-4-2-1-3-5-12/h1-7,10-11,19H,8-9H2,(H2,18,20,22)	C16H16BrN3OS	C1=CC=C(C=C1)CCNC(=S)NNC=C2C=C(C=CC2=O)Br	378.288				lincs	LSM-24312;	;formula	C16H16BrN3OS
chebi:44267				(2R)-2-\{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl\}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid		InChI=1S/C13H14N2O4S2/c16-7-10(12-15-9(13(18)19)3-5-21-12)14-11(17)6-8-2-1-4-20-8/h1-2,4,7,10,12H,3,5-6H2,(H,14,17)(H,18,19)/t10-,12-/m1/s1	(2R)-2-{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid	[H]OC(=O)C1=N[C@]([H])(SC([H])([H])C1([H])[H])[C@]([H])(N([H])C(=O)C([H])([H])c1sc([H])c([H])c1[H])C([H])=O	(2R)-2-{(1R)-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid	QIZKCGBBVPUBJL-ZYHUDNBSSA-N	C13H14N2O4S2	326.39334		chebi:46978		pdbechem	NCF;	;formula	C13H14N2O4S2
chebi:92314				N-(4-amino-2-methyl-6-quinolinyl)-2-[(4-ethylphenoxy)methyl]benzamide		411.497	CCC1=CC=C(C=C1)OCC2=CC=CC=C2C(=O)NC3=CC4=C(C=C3)N=C(C=C4N)C	C26H25N3O2	InChI=1S/C26H25N3O2/c1-3-18-8-11-21(12-9-18)31-16-19-6-4-5-7-22(19)26(30)29-20-10-13-25-23(15-20)24(27)14-17(2)28-25/h4-15H,3,16H2,1-2H3,(H2,27,28)(H,29,30)	VTGBZWHPJFMTKS-UHFFFAOYSA-N				lincs	LSM-2382;	;formula	C26H25N3O2
chebi:36145				oxo dicarboxylic acid		oxo dicarboxylic acids		chebi:35692	chebi:25754		formula	
chebi:43433		chebi:43430	chebi:21220	chebi:43443		L-alloisoleucine		threo-L-Isoleucine	131.17296	alle	InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1	threo-3-methyl-L-Norvaline	(2S,3R)-2-amino-3-methylpentanoic acid	L-alloisoleucine	AGPKZVBTJJNPAG-UHNVWZDZSA-N	CC[C@@H](C)[C@H](N)C(O)=O	L(+)-Alloisoleucine	allo-L-isoleucine	C6H13NO2		chebi:22359	chebi:83822		beilstein	1721791;	;pdbechem	IIL;	;hmdb	HMDB00557;	;formula	131.17296	C6H13NO2;	;cas	1509-34-8;	;pmid	2116545	8990521	2568853	11196106	1429566	10508118	10674358	8844412	1638756	21680261	7413299	1754297;	;reaxys	1721791
chebi:34964				S-[2-(N7-Guanyl)ethyl]-N-acetyl-L-cysteine		340.360	S-[2-(N7-Guanyl)ethyl]-N-acetyl-L-cysteine	C12H16N6O4S	QTHQULFDYKSQCN-ZETCQYMHSA-N	InChI=1S/C12H16N6O4S/c1-6(19)15-7(11(21)22)4-23-3-2-18-5-14-9-8(18)10(20)17-12(13)16-9/h5,7H,2-4H2,1H3,(H,15,19)(H,21,22)(H3,13,16,17,20)/t7-/m0/s1	CC(=O)N[C@@H](CSCCn1cnc2nc(N)[nH]c(=O)c12)C(O)=O		chebi:51569		kegg	C14877;	;formula	C12H16N6O4S
chebi:102598				LSM-13945		C23H26ClN3O4	JHNJYMNWNCZPKL-HVJHZFLKSA-N	443.924	InChI=1S/C23H26ClN3O4/c24-16-4-1-3-15(11-16)12-27-19-13-26-18(5-2-6-20(26)29)22(27)21(17(19)14-28)23(30)25-7-9-31-10-8-25/h1-6,11,17,19,21-22,28H,7-10,12-14H2/t17-,19-,21+,22+/m0/s1	C1COCCN1C(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@H]2N3CC5=CC(=CC=C5)Cl)CO		chebi:46770		lincs	LSM-13945;	;formula	C23H26ClN3O4
chebi:129516				3-[4-[(8S,9S,10R)-6-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile		VQSQQTWXMLMOML-ULNSLHSMSA-N	C29H30FN3O	C1CCN2[C@H](CN(C1)CC3=CC=CC=C3F)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	455.567	InChI=1S/C29H30FN3O/c30-26-9-2-1-7-25(26)18-32-14-3-4-15-33-27(19-32)29(28(33)20-34)23-12-10-22(11-13-23)24-8-5-6-21(16-24)17-31/h1-2,5-13,16,27-29,34H,3-4,14-15,18-20H2/t27-,28+,29+/m1/s1		chebi:18379		lincs	LSM-41067;	;formula	C29H30FN3O
chebi:97469				methyl 2-[(2S,4aS,12aR)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate		458.529	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)OC	C23H26N2O6S	InChI=1S/C23H26N2O6S/c1-25-18-7-6-15(11-22(27)29-2)31-20(18)13-30-19-8-5-14(10-17(19)23(25)28)24-21(26)12-16-4-3-9-32-16/h3-5,8-10,15,18,20H,6-7,11-13H2,1-2H3,(H,24,26)/t15-,18-,20-/m0/s1	VIAXYKVUXVILCJ-QSFXBCCZSA-N				lincs	LSM-8848;	;formula	C23H26N2O6S
chebi:62705				Man-1-2-Ins-1-P-Cer(d20:0/24:0)		WRMBBCLUPFMSSP-MIMKHQOHSA-N	(2S,3S)-3-hydroxy-2-(tetracosanoylamino)icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate	MIPC-1	InChI=1S/C56H110NO16P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-46(60)57-43(44(59)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)42-70-74(68,69)73-55-52(66)50(64)49(63)51(65)54(55)72-56-53(67)48(62)47(61)45(41-58)71-56/h43-45,47-56,58-59,61-67H,3-42H2,1-2H3,(H,57,60)(H,68,69)/t43-,44+,45+,47+,48-,49+,50+,51-,52+,53-,54+,55+,56?/m0/s1	MIPC-A	1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3-hydroxy-2-(tetracosanoylamino)icosyl hydrogen phosphate]	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC	1084.44350	mannose-inositol-P-ceramide-A	C56H110NO16P		chebi:25168		formula	C56H110NO16P
chebi:126937				1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[[(1-naphthalenylamino)-oxomethyl]amino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C41H48F3N5O6/c1-26-23-49(27(2)25-50)38(51)34-22-32(45-39(52)47-35-14-9-12-29-11-5-6-13-33(29)35)19-20-36(34)55-28(3)10-7-8-21-54-37(26)24-48(4)40(53)46-31-17-15-30(16-18-31)41(42,43)44/h5-6,9,11-20,22,26-28,37,50H,7-8,10,21,23-25H2,1-4H3,(H,46,53)(H2,45,47,52)/t26-,27-,28-,37+/m0/s1	NWLXXCWQRNKJOL-UBTSJCLPSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C(=O)NC5=CC=C(C=C5)C(F)(F)F	763.846	C41H48F3N5O6		chebi:24995		lincs	LSM-38500;	;formula	C41H48F3N5O6
chebi:120348				2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]-2-oxanyl]acetic acid methyl ester		InChI=1S/C16H23NO7S/c1-22-11-3-6-13(7-4-11)25(20,21)17-14-8-5-12(9-16(19)23-2)24-15(14)10-18/h3-4,6-7,12,14-15,17-18H,5,8-10H2,1-2H3/t12-,14-,15+/m1/s1	C16H23NO7S	373.423	COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)OC	PJOLWCYMJOXMFX-YUELXQCFSA-N				lincs	LSM-31791;	;formula	C16H23NO7S
chebi:97859				LSM-9238		C30H35N3O5S2	581.749	XFTZCOPLMXQWPM-LGVUCKNBSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CSC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C30H35N3O5S2/c1-20-15-33(21(2)17-34)30(35)29-28(25-11-7-8-12-26(25)32(29)4)24-10-6-5-9-22(24)18-38-27(20)16-31(3)40(36,37)23-13-14-39-19-23/h5-14,19-21,27,34H,15-18H2,1-4H3/t20-,21-,27-/m1/s1		chebi:46867		lincs	LSM-9238;	;formula	C30H35N3O5S2
chebi:130927				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-chlorophenyl)methyl]acetamide		InChI=1S/C26H30ClF3N2O4/c27-20-6-4-17(5-7-20)12-31-25(34)11-22-8-9-23-24(36-22)16-35-15-21(33)14-32(23)13-18-2-1-3-19(10-18)26(28,29)30/h1-7,10,21-24,33H,8-9,11-16H2,(H,31,34)/t21-,22+,23-,24+/m1/s1	C26H30ClF3N2O4	MKZVTDJRJDFKFH-QPXUXIHVSA-N	526.977	C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC(=CC=C3)C(F)(F)F)O)O[C@@H]1CC(=O)NCC4=CC=C(C=C4)Cl				lincs	LSM-42475;	;formula	C26H30ClF3N2O4
chebi:59191				(S)-bitolterol mesylate		N-[(2S)-2-{3,4-bis[(4-methylbenzoyl)oxy]phenyl}-2-hydroxyethyl]-2-methylpropan-2-aminium methanesulfonate	4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) methanesulfonate	4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) mesylate	C29H35NO8S	557.65500	InChI=1S/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)/t23-;/m1./s1	HODFCFXCOMKRCG-GNAFDRTKSA-N	(S)-bitolterol mesilate	(S)-bitolterol mesilat	(S)-bitolterol methanesulfonate salt	CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@H](O)C[NH2+]C(C)(C)C		chebi:3134		drugbank	DB00901;	;formula	C29H35NO8S
chebi:89312				2-Hydroxydecanedioic acid		218.247	2-Hydroxydecanedioate	InChI=1S/C10H18O5/c11-8(10(14)15)6-4-2-1-3-5-7-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)	2-Hydroxysebacate	a-Hydroxysebasate	LPIOYESQKJFWPQ-UHFFFAOYSA-N	alpha-Hydroxysebasic acid	alpha-Hydroxysebasate	C10H18O5	2-Hydroxy-Decandioic acid	2-Hydroxy-Decandioate	C(C(CCCCCCCC(=O)O)O)(=O)O	2-hydroxydecanedioic acid	a-Hydroxysebasic acid	2-Hydroxysebacic acid				cas	103963-71-9;	;hmdb	HMDB00424;	;pmid	12860034	11978597	2194543	14605504	2943344;	;formula	C10H18O5
chebi:96818				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C23H35N5O3/c1-18-13-27(19(2)16-29)23(30)10-7-11-28-21(12-24-25-28)17-31-22(18)15-26(3)14-20-8-5-4-6-9-20/h4-6,8-9,12,18-19,22,29H,7,10-11,13-17H2,1-3H3/t18-,19+,22-/m0/s1	C23H35N5O3	429.557	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3)[C@H](C)CO	AYVSZOBZIZEFEA-JQVVWYNYSA-N		chebi:24995		lincs	LSM-8197;	;formula	C23H35N5O3
chebi:76910				(13Z)-icosenoyl-CoA		InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h9-10,28-30,34-36,40,51-52H,4-8,11-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b10-9-/t30-,34-,35-,36+,40-/m1/s1	1060.03300	CCCCCC\\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(13Z)-icos-13-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C41H72N7O17P3S	(13Z)-eicosenoyl-coenzyme A	(13Z)-eicosenoyl-CoA	(13Z)-icosenoyl-coenzyme A	UZVWVONIQVFUPF-VNNCJAHTSA-N		chebi:33184	chebi:51006		formula	C41H72N7O17P3S
chebi:52745				5-(N-hexadecanoyl)aminofluorescin		CCCCCCCCCCCCCCCC(=O)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12	haf	585.72970	C36H43NO6	NIOAQWNBYGPMHJ-UHFFFAOYSA-N	5-(hexadecanoylamino)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid	InChI=1S/C36H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-34(40)37-25-16-19-28(31(22-25)36(41)42)35-29-20-17-26(38)23-32(29)43-33-24-27(39)18-21-30(33)35/h16-24,38H,2-15H2,1H3,(H,37,40)(H,41,42)		chebi:48470		beilstein	6551409;	;formula	C36H43NO6
chebi:113858				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		508.653	C29H40N4O4	InChI=1S/C29H40N4O4/c1-20-16-33(21(2)19-34)29(36)25-15-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)37-27(20)18-32(3)17-22-7-5-4-6-8-22/h9-15,20-22,27,34H,4-8,16-19H2,1-3H3,(H,31,35)/t20-,21-,27+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	FYESYKULLQIDLV-NOMHHCBYSA-N		chebi:25529		lincs	LSM-25290;	;formula	C29H40N4O4
chebi:3172				bretylium		243.16300	2-bromo-N-ethyl-N,N-dimethylbenzenemethanaminium	C11H17BrN	CC[N+](C)(C)Cc1ccccc1Br	InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1	AAQOQKQBGPPFNS-UHFFFAOYSA-N	N-(2-bromobenzyl)-N,N-dimethylethanaminium	N-ethyl-N,N-dimethyl-2-bromobenzenemethanaminium	(2-bromobenzyl)ethyldimethylaminium		chebi:35267		wikipedia	Bretylium;	;cas	59-41-6;	;lincs	LSM-5607;	;kegg	C06855;	;formula	C11H17BrN;	;beilstein	4135284;	;drugbank	DB01158
chebi:62506				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc		beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine	C42H71N3O31	InChI=1S/C42H71N3O31/c1-10(52)43-19-25(58)32(16(7-49)66-37(19)65)73-41-30(63)35(23(56)14(5-47)68-41)75-39-21(45-12(3)54)27(60)34(18(9-51)71-39)74-42-31(64)36(24(57)15(6-48)69-42)76-38-20(44-11(2)53)26(59)33(17(8-50)70-38)72-40-29(62)28(61)22(55)13(4-46)67-40/h13-42,46-51,55-65H,4-9H2,1-3H3,(H,43,52)(H,44,53)(H,45,54)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25-,26-,27-,28+,29-,30-,31-,32-,33-,34-,35+,36+,37?,38+,39+,40+,41+,42+/m1/s1	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc	Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAc	XJQVFOVYADRURS-BBFKTFLFSA-N	1114.01460	(Gal)3 (GlcNAc)3				kegg	G00836;	;reaxys	9469987;	;formula	C42H71N3O31;	;pmid	6208947
chebi:21676				N-aspartyl-glycosylphosphatidylinositolethanolamine				chebi:24409		formula	
chebi:109611				2-(4-chlorophenoxy)-N-[4-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]phenyl]acetamide		LMEBUDRQJGLULG-UHFFFAOYSA-N	InChI=1S/C23H22ClN3O4/c24-17-3-9-20(10-4-17)31-16-22(28)25-18-5-7-19(8-6-18)26-11-13-27(14-12-26)23(29)21-2-1-15-30-21/h1-10,15H,11-14,16H2,(H,25,28)	C23H22ClN3O4	C1CN(CCN1C2=CC=C(C=C2)NC(=O)COC3=CC=C(C=C3)Cl)C(=O)C4=CC=CO4	439.892				lincs	LSM-21039;	;formula	C23H22ClN3O4
chebi:114562				N-(4-methyl-5-thiadiazolyl)carbamic acid 2-methylpropyl ester		215.274	XPCMWGLXXBNAAY-UHFFFAOYSA-N	InChI=1S/C8H13N3O2S/c1-5(2)4-13-8(12)9-7-6(3)10-11-14-7/h5H,4H2,1-3H3,(H,9,12)	CC1=C(SN=N1)NC(=O)OCC(C)C	C8H13N3O2S				lincs	LSM-26023;	;formula	C8H13N3O2S
chebi:100160				(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-[(4-methyl-1-piperazinyl)-oxomethyl]-7-(5-pyrimidinyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		C25H32N6O3	InChI=1S/C25H32N6O3/c1-28-6-8-29(9-7-28)25(34)23-20(14-32)19-13-30-21(22(19)31(23)12-16-2-3-16)5-4-18(24(30)33)17-10-26-15-27-11-17/h4-5,10-11,15-16,19-20,22-23,32H,2-3,6-9,12-14H2,1H3/t19-,20-,22+,23-/m0/s1	464.561	CN1CCN(CC1)C(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CN=CN=C5)[C@@H]3N2CC6CC6)CO	NKEKVCULWNFMKR-RLBLXZPPSA-N		chebi:22475		lincs	LSM-11537;	;formula	C25H32N6O3
chebi:124259				N-[(2S,3R)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		513.587	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@H](C)CO	C26H35N5O6	LKJDRHKGWARNGG-DOQJBMMISA-N	InChI=1S/C26H35N5O6/c1-14-11-31(15(2)13-32)25(34)20-10-19(27-24(33)18-6-7-18)8-9-21(20)36-22(14)12-30(5)26(35)28-23-16(3)29-37-17(23)4/h8-10,14-15,18,22,32H,6-7,11-13H2,1-5H3,(H,27,33)(H,28,35)/t14-,15-,22-/m1/s1				lincs	LSM-35701;	;formula	C26H35N5O6
chebi:47689				(2R,3R,4S,5R,6R)-3,4-dihydroxy-5-\{[(1E)-\{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl\}methylidene]amino\}-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(thymin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate		(2R,3R,4S,5S,6R)-3,4-DIHYDROXY-5-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)IMINO]-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL [(2R,3S,5R)-3-HYDROXY-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE	LEIRFGMKEVPNBT-ZBVJAJKCSA-N	776.47154	C24H35N4O19P3	InChI=1S/C24H35N4O19P3/c1-10-7-28(24(34)27-22(10)33)17-4-15(29)16(45-17)9-43-49(38,39)47-50(40,41)46-23-21(32)20(31)18(12(3)44-23)26-6-14-13(8-42-48(35,36)37)5-25-11(2)19(14)30/h5-7,12,15-18,20-21,23,29-32H,4,8-9H2,1-3H3,(H,38,39)(H,40,41)(H,27,33,34)(H2,35,36,37)/b26-6+/t12-,15+,16-,17-,18-,20+,21-,23-/m1/s1	(2R,3R,4S,5S,6R)-3,4-dihydroxy-5-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)	[H]Oc1c(\\C([H])=N\\[C@]2([H])[C@]([H])(O[C@]([H])(O[P@](=O)(O[H])O[P@](=O)(O[H])OC([H])([H])[C@@]3([H])O[C@@]([H])(n4c([H])c(c(=O)n([H])c4=O)C([H])([H])[H])C([H])([H])[C@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])c(c([H])nc1C([H])([H])[H])C([H])([H])OP(=O)(O[H])O[H]		chebi:37037		pdbechem	T4K;	;formula	C24H35N4O19P3
chebi:103204				LSM-14549		RDYUFLZMPZQAJV-UMEGOILYSA-N	559.621	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)CCC(F)(F)F)C4=CC=CC=C4N2C)[C@H](C)CO	InChI=1S/C30H36F3N3O4/c1-19-15-36(20(2)17-37)29(39)28-27(23-11-7-8-12-24(23)35(28)4)22-10-6-5-9-21(22)18-40-25(19)16-34(3)26(38)13-14-30(31,32)33/h5-12,19-20,25,37H,13-18H2,1-4H3/t19-,20-,25-/m1/s1	C30H36F3N3O4		chebi:46867		lincs	LSM-14549;	;formula	C30H36F3N3O4
chebi:28747		chebi:26128	chebi:8201	chebi:47159		picolinic acid		o-pyridinecarboxylic acid	alpha-pyridinecarboxylic acid	2-carboxypyridine	PYRIDINE-2-CARBOXYLIC ACID	SIOXPEMLGUPBBT-UHFFFAOYSA-N	OC(=O)c1ccccn1	Picolinic acid	C6H5NO2	InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)	pyridine-2-carboxylic acid	123.10940	2-Pyridinecarboxylic acid	alpha-picolinic acid		chebi:26420		wikipedia	Picolinic_acid;	;pdbechem	6PC;	;kegg	C10164;	;formula	C6H5NO2;	;beilstein	109595;	;metacyc	PICOLINATE;	;knapsack	C00002063;	;reaxys	109595;	;cas	98-98-6;	;hmdb	HMDB02243;	;gmelin	3318;	;pmid	16303883	15206716	7064867	15206793	24119749	23630570	15290459	7969932
chebi:97881				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(2-phenylacetyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		C28H34N2O5	InChI=1S/C28H34N2O5/c31-23-16-30(28(33)12-19-6-2-1-3-7-19)25-11-10-24(35-26(25)18-34-17-23)15-27(32)29-22-13-20-8-4-5-9-21(20)14-22/h1-9,22-26,31H,10-18H2,(H,29,32)/t23-,24-,25+,26-/m0/s1	C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)CC3=CC=CC=C3)O)O[C@@H]1CC(=O)NC4CC5=CC=CC=C5C4	JKLIXGQQXOXZKK-SSUZURRFSA-N	478.581		chebi:22160		lincs	LSM-9260;	;formula	C28H34N2O5
chebi:129415				(1R)-N-(4-fluorophenyl)-1'-[(2-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		PLVQZVARYVUGMH-MHZLTWQESA-N	574.619	C32H32F2N4O4	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)C(=O)C5=CC=CC=C5F)C(=O)NC6=CC=C(C=C6)F)CO	InChI=1S/C32H32F2N4O4/c1-36-26-17-22(42-2)11-12-24(26)28-29(36)27(18-39)38(31(41)35-21-9-7-20(33)8-10-21)19-32(28)13-15-37(16-14-32)30(40)23-5-3-4-6-25(23)34/h3-12,17,27,39H,13-16,18-19H2,1-2H3,(H,35,41)/t27-/m0/s1				lincs	LSM-40966;	;formula	C32H32F2N4O4
chebi:97649				(2S,3S,3aR,9bR)-1-(cyclohexylmethyl)-N-ethyl-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		373.490	ZLPHSXDBJGBVPE-FEHORTKBSA-N	InChI=1S/C21H31N3O3/c1-2-22-21(27)20-16(13-25)15-12-23-17(9-6-10-18(23)26)19(15)24(20)11-14-7-4-3-5-8-14/h6,9-10,14-16,19-20,25H,2-5,7-8,11-13H2,1H3,(H,22,27)/t15-,16-,19+,20-/m0/s1	CCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=O)C=CC=C3[C@@H]2N1CC4CCCCC4)CO	C21H31N3O3		chebi:22475		lincs	LSM-9028;	;formula	C21H31N3O3
chebi:65422				apratoxin E		C43H65N5O7S	RDPZVJUUVDDQSB-SXNBFALNSA-N	InChI=1S/C43H65N5O7S/c1-11-28(3)38-41(52)48-23-13-15-34(48)42(53)55-35(43(5,6)7)24-27(2)14-12-16-37-44-31(26-56-37)19-22-36(49)45-33(25-30-17-20-32(54-10)21-18-30)40(51)46(8)29(4)39(50)47(38)9/h12,16-18,20-21,27-29,31,33-35,38H,11,13-15,19,22-26H2,1-10H3,(H,45,49)/b16-12-/t27-,28-,29-,31-,33-,34-,35-,38-/m0/s1	(3S,5S,7Z,12S,17S,20S,23S,28aS)-23-[(2S)-butan-2-yl]-3-tert-butyl-17-(4-methoxybenzyl)-5,19,20,22-tetramethyl-3,4,5,6,11,12,13,14,16,17,19,20,22,23,26,27,28,28a-octadecahydro-1H-12,9-(azeno)pyrrolo[2,1-c][1,19,4,7,10,13]oxathiatetraazacyclohexacosine-1,15,18,21,24-pentone	796.07100	CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC[C@H]2CSC(\\C=C/C[C@H](C)C[C@H](OC(=O)[C@@H]3CCCN3C1=O)C(C)(C)C)=N2		chebi:35214		formula	C43H65N5O7S
chebi:128272				4,4,4-trifluoro-N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		685.797	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	C33H46F3N3O7S	InChI=1S/C33H46F3N3O7S/c1-22-9-12-27(13-10-22)47(43,44)37-26-11-14-29-28(18-26)32(42)39(24(3)21-40)19-23(2)30(45-17-7-6-8-25(4)46-29)20-38(5)31(41)15-16-33(34,35)36/h9-14,18,23-25,30,37,40H,6-8,15-17,19-21H2,1-5H3/t23-,24-,25-,30+/m0/s1	CMRLNGHJTMMURI-DNHJLFCISA-N		chebi:24995		lincs	LSM-39827;	;formula	C33H46F3N3O7S
chebi:76249				miroprofen		miroprofeno	C16H14N2O2	CC(C(O)=O)c1ccc(cc1)-c1cn2ccccc2n1	miroprofen	Y-9213	Y 9213	4-Imidazo(1,2-a)pyridin-2-yl-alpha-methylbenzeneacetic acid	InChI=1S/C16H14N2O2/c1-11(16(19)20)12-5-7-13(8-6-12)14-10-18-9-3-2-4-15(18)17-14/h2-11H,1H3,(H,19,20)	p-Imidazo(1,2-a)pyridin-2-ylhydratropic acid	OJGQFYYLKNCIJD-UHFFFAOYSA-N	2-[4-(imidazo[1,2-a]pyridin-2-yl)phenyl]propanoic acid	miroprofenum	2-(p-(2-Imidazo(1,2-a)pyridyl)phenyl)propionic acid	miroprofene	266.29460		chebi:25384		wikipedia	Miroprofen;	;cas	55843-86-2;	;formula	C16H14N2O2;	;beilstein	888858;	;pmid	7020126	6603669	871368	7196760	7045328	315230	6811679	398281	459158	702946;	;reaxys	888858
chebi:125238				(3S,4S)-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-(5-methyl-2-pyridinyl)-1-oxo-3H-isoquinoline-4-carboxamide		CC1=CN=C(C=C1)N2[C@H]([C@@](C3=CC=CC=C3C2=O)(C)C(=O)NCCC4=CC=C(C=C4)OC)C5=CC=C(C=C5)CO	VHWXMQJGUQQSOO-DITALETJSA-N	C33H33N3O4	InChI=1S/C33H33N3O4/c1-22-8-17-29(35-20-22)36-30(25-13-9-24(21-37)10-14-25)33(2,28-7-5-4-6-27(28)31(36)38)32(39)34-19-18-23-11-15-26(40-3)16-12-23/h4-17,20,30,37H,18-19,21H2,1-3H3,(H,34,39)/t30-,33-/m0/s1	535.634				lincs	LSM-36706;	;formula	C33H33N3O4
chebi:66859				phosphatidylcholine 38:2		C46H88NO8P	814.16658	phosphatidylcholine(38:2)	PC(38:2)	GPCho(38:2)	PC 38:2		chebi:57643		formula	C46H88NO8P
chebi:116362				N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(2-furanylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide		C27H28N4O3	JZJCEAUAKYQEBL-UHFFFAOYSA-N	CC(C)(C)NC(=O)C(C1=CC=NC=C1)N(CC2=CC=CO2)C(=O)C3=CC=C(N3)C4=CC=CC=C4	InChI=1S/C27H28N4O3/c1-27(2,3)30-25(32)24(20-13-15-28-16-14-20)31(18-21-10-7-17-34-21)26(33)23-12-11-22(29-23)19-8-5-4-6-9-19/h4-17,24,29H,18H2,1-3H3,(H,30,32)	456.537				lincs	LSM-27816;	;formula	C27H28N4O3
chebi:87294				3-ethoxypropyl acetate		CCOCCCOC(C)=O	146.18430	ethoxypropylacetate	VXKUOGVOWWPRNM-UHFFFAOYSA-N	InChI=1S/C7H14O3/c1-3-9-5-4-6-10-7(2)8/h3-6H2,1-2H3	3-ethoxypropyl acetate	C7H14O3		chebi:47622	chebi:25698		reaxys	1752092;	;formula	C7H14O3
chebi:58169				2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate(2-)		InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6+,7+,8-,9+/m1/s1	C9H17O11P	PLJAVYDLNJODGD-XIBIAKPJSA-L	2-(alpha-D-galactopyranosyl)-sn-glycerol 3-phosphate	[H][C@@](CO)(COP([O-])([O-])=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate	(2R)-2-(alpha-D-galactopyranosyloxy)-3-hydroxypropyl phosphate	332.19840	2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate dianion				formula	C9H17O11P
chebi:122982				2-[(1R,3S,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5CC5	InChI=1S/C24H33N3O5/c28-13-21-23-19(10-17(31-21)11-22(29)25-12-14-5-6-14)18-9-16(7-8-20(18)32-23)27-24(30)26-15-3-1-2-4-15/h7-9,14-15,17,19,21,23,28H,1-6,10-13H2,(H,25,29)(H2,26,27,30)/t17-,19-,21+,23+/m0/s1	443.537	ZRCRXWGBTMXJDJ-VARILPKDSA-N	C24H33N3O5				lincs	LSM-34425;	;formula	C24H33N3O5
chebi:101276				LSM-12643		InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-7-5-6-16(12-24)21(18)30-11-10-17-8-9-19(29-4)20(31-17)14-26(3)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17-,19+,20-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C	WNHZFTQVONQUSH-UUXHPUJUSA-N	C23H31N3O5	429.510		chebi:24995		lincs	LSM-12643;	;formula	C23H31N3O5
chebi:115096				1-[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-1-ethylthiourea		PNJNJSLWDICINV-UHFFFAOYSA-N	C10H19N7S	InChI=1S/C10H19N7S/c1-4-12-8-14-9(13-5-2)16-10(15-8)17(6-3)7(11)18/h4-6H2,1-3H3,(H2,11,18)(H2,12,13,14,15,16)	269.371	CCNC1=NC(=NC(=N1)N(CC)C(=S)N)NCC				lincs	LSM-26557;	;formula	C10H19N7S
chebi:103578				1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		KNZOATPLJIEOET-BOCITWAFSA-N	C28H48N4O5	520.706	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	InChI=1S/C28H48N4O5/c1-19(2)29-28(35)31(8)17-26-20(3)16-32(21(4)18-33)27(34)24-15-23(30(6)7)12-13-25(24)37-22(5)11-9-10-14-36-26/h12-13,15,19-22,26,33H,9-11,14,16-18H2,1-8H3,(H,29,35)/t20-,21+,22+,26-/m0/s1		chebi:24995		lincs	LSM-14922;	;formula	C28H48N4O5
chebi:34926				Pitrazepin		InChI=1S/C19H19N5/c1-3-7-16-14(5-1)13-15-6-2-4-8-17(15)24-18(16)21-22-19(24)23-11-9-20-10-12-23/h1-8,20H,9-13H2	C1CN(CCN1)c1nnc2-c3ccccc3Cc3ccccc3-n12	Pitrazepin	C19H19N5	317.388	GXFWOMYQHNODFA-UHFFFAOYSA-N				cas	90685-01-1;	;kegg	C13794;	;formula	C19H19N5
chebi:75440				isovitexin 8-C-beta-glucoside		InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1	594.51810	Vicenin-2	5,7,4'-Trihydroxyflavone-6,8-di-C-glucoside	5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-4H-chromen-4-one	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)cc1	C27H30O15	FIAAVMJLAGNUKW-VQVVXJKKSA-N	Apigenin-6,8-di-C-glycoside	isovitexin 8-C-glucoside				kegg	C10195;	;reaxys	1338580;	;formula	C27H30O15
chebi:23702				dichlorophenol				chebi:23697		wikipedia	Dichlorophenol;	;formula	
chebi:88537				PS(20:4(5Z,8Z,11Z,14Z)/18:1(9Z))		(2S)-2-amino-3-({hydroxy[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propanoic acid	Phosphatidylserine(20:4w6/18:1w9)	Phosphatidylserine(20:4/18:1)	PS(38:5)	1-Arachidonoyl-2-oleoyl-sn-glycero-3-phosphoserine	PS(20:4/18:1)	PSer(20:4/18:1)	PSer(38:5)	810.050	InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,40-41H,3-10,12,14-16,20,24-26,28,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,19-17-,21-18-,23-22-,29-27-/t40-,41+/m1/s1	PSer(20:4n6/18:1n9)	C44H76NO10P	Phosphatidylserine(38:5)	PS(20:4w6/18:1w9)	[H][C@](COP(OC[C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])(=O)O)(C(O)=O)N	PS(20:4n6/18:1n9)	PSer(20:4w6/18:1w9)	Phosphatidylserine(20:4n6/18:1n9)	LGGPSGMSHAHERE-VIPJVEDPSA-N		chebi:18303		hmdb	HMDB12434;	;pmid	20671299;	;formula	C44H76NO10P
chebi:107530				2-[(3-fluorophenyl)-(2-pyridinylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-4-pyranone		C1=CC=NC(=C1)NC(C2=CC(=CC=C2)F)C3=C(C(=O)C=C(O3)CO)O	342.322	InChI=1S/C18H15FN2O4/c19-12-5-3-4-11(8-12)16(21-15-6-1-2-7-20-15)18-17(24)14(23)9-13(10-22)25-18/h1-9,16,22,24H,10H2,(H,20,21)	PIMBWGQKUSYHBN-UHFFFAOYSA-N	C18H15FN2O4		chebi:131906		lincs	LSM-18886;	;formula	C18H15FN2O4
chebi:107664				LSM-19043		C20H28O6	C[C@@H]1[C@H]([C@]2([C@@H](C2(C)C)[C@H]3[C@@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)O)O	QGVLYPPODPLXMB-ICWWCJFESA-N	InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19+,20+/m1/s1	364.433				lincs	LSM-19043;	;formula	C20H28O6
chebi:117245				5-methoxy-3-methyl-N-(3-methylbutyl)-2-benzofurancarboxamide		C16H21NO3	CC1=C(OC2=C1C=C(C=C2)OC)C(=O)NCCC(C)C	InChI=1S/C16H21NO3/c1-10(2)7-8-17-16(18)15-11(3)13-9-12(19-4)5-6-14(13)20-15/h5-6,9-10H,7-8H2,1-4H3,(H,17,18)	FYTJXQIQFWPZMS-UHFFFAOYSA-N	275.343				lincs	LSM-28694;	;formula	C16H21NO3
chebi:99338				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C25H34N2O6	InChI=1S/C25H34N2O6/c28-15-22-24-20(13-18(32-22)14-23(29)27-8-2-1-3-9-27)19-12-17(4-5-21(19)33-24)26-25(30)16-6-10-31-11-7-16/h4-5,12,16,18,20,22,24,28H,1-3,6-11,13-15H2,(H,26,30)/t18-,20-,22-,24+/m1/s1	C1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	SADUCKDCBXEUGG-YWWGLXIYSA-N	458.548				lincs	LSM-10717;	;formula	C25H34N2O6
chebi:32975				(R)-2,3,4,5-tetrahydrodipicolinic acid		171.15070	OC(=O)[C@H]1CCCC(=N1)C(O)=O	D-2,3,4,5-tetrahydrodipicolinic acid	(2R)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid	InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m1/s1	C7H9NO4	CXMBCXQHOXUCEO-SCSAIBSYSA-N		chebi:32976		beilstein	8684703;	;formula	C7H9NO4
chebi:38940				sunitinib		398.47380	N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide	sunitinib	Sutent	WINHZLLDWRZWRT-ATVHPVEESA-N	sunitinibum	SU-11248	InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-	CCN(CC)CCNC(=O)c1c(C)[nH]c(\\C=C2/C(=O)Nc3ccc(F)cc23)c1C	Sunitinib	C22H27FN4O2		chebi:29347		wikipedia	Sunitinib;	;hmdb	HMDB15397;	;formula	C22H27FN4O2;	;cas	557795-19-4;	;drugbank	DB01268;	;pmid	24188025	24393200	18971320	17962201	16845442	21792888	24403097	17327610	19830602	24402960	12531805	16916320	20406969	24521256
chebi:50205				3,4-dihydroxybenzaldehyde		4-formyl-1,2-dihydroxybenzene	4-formyl-1,2-benzenediol	Protocatechualdehyde	1,2-dihydroxy-4-formylbenzene	protocatechuic aldehyde	IBGBGRVKPALMCQ-UHFFFAOYSA-N	C7H6O3	[H]C(=O)c1ccc(O)c(O)c1	138.12074	3,4-dihydroxybenzaldehyde	protocatechualdehyde	InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H	3,4-dihydroxybenzenecarbonal		chebi:50196		beilstein	774381;	;kegg	C16700;	;formula	C7H6O3;	;gmelin	123001;	;cas	139-85-5;	;knapsack	C00018099
chebi:131947				1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-o-tolylurea		N-[4-(3-amino-1H-indazol-4-yl)phenyl]-N''-(2-methylphenyl)-urea	InChI=1S/C21H19N5O/c1-13-5-2-3-7-17(13)24-21(27)23-15-11-9-14(10-12-15)16-6-4-8-18-19(16)20(22)26-25-18/h2-12H,1H3,(H3,22,25,26)(H2,23,24,27)	357.409	1-(4-(3-amino-1H-indazol-4-yl)phenyl)-3-o-tolylurea	XTKIFGMBONJHTF-UHFFFAOYSA-N	1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-methylphenyl)urea	C=1(C(=CC=CC1)NC(NC=2C=CC(=CC2)C=3C4=C(C=CC3)NN=C4N)=O)C	C21H19N5O				cas	796967-10-7;	;pmid	17343372;	;formula	C21H19N5O;	;reaxys	11008701
chebi:100541				N-[(5S,6S,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C21H33N3O7S	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	ALCDIEWMKTXBKO-YZVOILCLSA-N	InChI=1S/C21H33N3O7S/c1-14-10-24(20(25)13-29-4)15(2)12-31-18-9-16(22-32(6,27)28)7-8-17(18)21(26)23(3)11-19(14)30-5/h7-9,14-15,19,22H,10-13H2,1-6H3/t14-,15-,19+/m0/s1	471.570		chebi:24995		lincs	LSM-11915;	;formula	C21H33N3O7S
chebi:133459				desmethylnaproxen sulfate anion		desmethylnaproxen sulfate anions				formula	
chebi:109397				2-methyl-N-(3-methylphenyl)-3-imidazo[1,2-a]pyridinecarboxamide		InChI=1S/C16H15N3O/c1-11-6-5-7-13(10-11)18-16(20)15-12(2)17-14-8-3-4-9-19(14)15/h3-10H,1-2H3,(H,18,20)	CC1=CC(=CC=C1)NC(=O)C2=C(N=C3N2C=CC=C3)C	C16H15N3O	265.310	ODAVLIHEFNQTRP-UHFFFAOYSA-N				lincs	LSM-20795;	;formula	C16H15N3O
chebi:128262				(1R,2aS,8bS)-1-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		C21H24N4O3	CCCNC(=O)N1[C@@H]2CN(C3=CC=CC=C3[C@@H]2[C@@H]1CO)C(=O)C4=CN=CC=C4	XMFLVCCSIKQMGD-QYZOEREBSA-N	InChI=1S/C21H24N4O3/c1-2-9-23-21(28)25-17-12-24(20(27)14-6-5-10-22-11-14)16-8-4-3-7-15(16)19(17)18(25)13-26/h3-8,10-11,17-19,26H,2,9,12-13H2,1H3,(H,23,28)/t17-,18+,19+/m1/s1	380.441				lincs	LSM-39817;	;formula	C21H24N4O3
chebi:38227				macrophomic acid		COc1cc(cc(C)c1C(C)=O)C(O)=O	GWSISRLRTQOQNE-UHFFFAOYSA-N	208.21058	C11H12O4	InChI=1S/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14)	4-acetyl-3-methoxy-5-methylbenzoic acid		chebi:25238		beilstein	5743941;	;reaxys	5743941;	;formula	C11H12O4
chebi:28271		chebi:24478	chebi:5645		hellebrin		3beta-(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyloxy)-5,14-dihydroxy-19-oxo-5beta-bufa-20,22-dienolide	DCSLTSSPIJWEJN-UVOXVOIDSA-N	Hellebrin	C36H52O15	Hellebrigenin 3-O-glucosylrhamnoside	InChI=1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,20+,21-,22?,23+,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-/m0/s1	724.78908	[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@]3(O)C1CC[C@]1(O)C[C@H](CC[C@]21C=O)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)c1ccc(=O)oc1		chebi:27848		cas	13289-18-4;	;kegg	C08868;	;knapsack	C00003624;	;formula	C36H52O15
chebi:53307				poly[iminocarbonyl(4,6-dicarboxy-1,3-phenylene)carbonyliminohexane-1,6-diyl]		poly[carbamoyl(4,6-dicarboxy-1,3-phenylene)carbonyliminohexane-1,6-diyl]	(C16H18N2O6)n				formula	(C16H18N2O6)n
chebi:126908				(5S)-5-(phenylmethyl)-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		RUCJHZKRGZSSFV-AWEZNQCLSA-N	C1CC2=CN=NN2COC[C@@H](NC(=O)C1)CC3=CC=CC=C3	InChI=1S/C16H20N4O2/c21-16-8-4-7-15-10-17-19-20(15)12-22-11-14(18-16)9-13-5-2-1-3-6-13/h1-3,5-6,10,14H,4,7-9,11-12H2,(H,18,21)/t14-/m0/s1	C16H20N4O2	300.356				lincs	LSM-38471;	;formula	C16H20N4O2
chebi:108539				1-(2,3-dihydroindol-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)thio]ethanone		InChI=1S/C20H21N5OS/c1-2-12-25-19(16-7-10-21-11-8-16)22-23-20(25)27-14-18(26)24-13-9-15-5-3-4-6-17(15)24/h3-8,10-11H,2,9,12-14H2,1H3	KIRHYNHMEYPUGZ-UHFFFAOYSA-N	C20H21N5OS	CCCN1C(=NN=C1SCC(=O)N2CCC3=CC=CC=C32)C4=CC=NC=C4	379.480				lincs	LSM-19913;	;formula	C20H21N5OS
chebi:108835				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		InChI=1S/C23H30N4O4/c1-15-13-27(16(2)14-28)22(29)11-18-10-19(4-5-20(18)31-21(15)12-24-3)26-23(30)17-6-8-25-9-7-17/h4-10,15-16,21,24,28H,11-14H2,1-3H3,(H,26,30)/t15-,16-,21+/m0/s1	C23H30N4O4	426.510	FZIMPWDREOYZDI-CKJXQJPGSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CNC)[C@@H](C)CO		chebi:25529		lincs	LSM-20234;	;formula	C23H30N4O4
chebi:27142				tris-L-cysteinyl L-N3'-histidino tetrairon tetrasulfide		tris-L-cysteinyl L-N3'-histidino tetrairon tetrasulfide	tetra-mu3-sulfidotris(S-cysteinyliron)(N3'-histidinoiron)		chebi:21137		
chebi:114382				1-(3-methoxyphenyl)-3-[(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanylidene)amino]thiourea		InChI=1S/C18H25N3OS/c1-17(2)12-8-9-18(17,3)15(10-12)20-21-16(23)19-13-6-5-7-14(11-13)22-4/h5-7,11-12H,8-10H2,1-4H3,(H2,19,21,23)	UHLHPOAKYMBUPI-UHFFFAOYSA-N	C18H25N3OS	331.477	CC1(C2CCC1(C(=NNC(=S)NC3=CC(=CC=C3)OC)C2)C)C				lincs	LSM-25842;	;formula	C18H25N3OS
chebi:123881				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		605.788	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	XIVCQDXGZVVHDO-YTNVWYNJSA-N	C31H47N3O7S	InChI=1S/C31H47N3O7S/c1-22-18-34(23(2)21-35)31(36)28-17-26(32-42(6,37)38)12-15-29(28)41-24(3)9-7-8-16-40-30(22)20-33(4)19-25-10-13-27(39-5)14-11-25/h10-15,17,22-24,30,32,35H,7-9,16,18-21H2,1-6H3/t22-,23+,24+,30-/m0/s1		chebi:24995		lincs	LSM-35323;	;formula	C31H47N3O7S
chebi:67535				4''-deoxyterphenyllin		C20H18O4	InChI=1S/C20H18O4/c1-23-17-12-16(13-6-4-3-5-7-13)20(24-2)19(22)18(17)14-8-10-15(21)11-9-14/h3-12,21-22H,1-2H3	322.35450	LVUGIAPKIURDNR-UHFFFAOYSA-N	3',6'-dimethoxy-1,1':4',1''-terphenyl-2',4-diol	COc1cc(-c2ccccc2)c(OC)c(O)c1-c1ccc(O)cc1		chebi:51681		reaxys	2477683;	;formula	C20H18O4;	;pmid	21486068
chebi:105978				2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-quinazolin-4-one		OWYSIIKDOFKHFI-UHFFFAOYSA-N	InChI=1S/C18H17N3O/c22-18-15-7-3-4-8-16(15)19-17(20-18)12-21-10-9-13-5-1-2-6-14(13)11-21/h1-8H,9-12H2,(H,19,20,22)	C1CN(CC2=CC=CC=C21)CC3=NC(=O)C4=CC=CC=C4N3	C18H17N3O	291.348				lincs	LSM-17339;	;formula	C18H17N3O
chebi:103654				1-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	C35H47N5O5	617.780	LMYACBAJSFEPOG-IZPIQJOWSA-N	InChI=1S/C35H47N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,41H,8-10,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26+,27-,33-/m0/s1		chebi:24995		lincs	LSM-14998;	;formula	C35H47N5O5
chebi:69718				Euphorbiaproliferin G		590.65860	KQHUWYDTRJJUNN-PMGAOPNISA-N	InChI=1S/C31H42O11/c1-10-23(36)41-25-16(4)13-31(42-20(8)35)24(25)27(39-18(6)33)30-14-37-29(9,28(31)40-19(7)34)26(30)21(15(2)3)11-12-22(30)38-17(5)32/h11-12,16,21-22,24-28H,2,10,13-14H2,1,3-9H3/t16-,21+,22+,24+,25-,26-,27+,28-,29+,30+,31+/m0/s1	3beta-O-propionyl-5alpha,7beta,14beta,15beta-tetra-O-acetyl-14-deoxomyrsinol	C31H42O11	[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@H](C(C)=C)[C@@]13[H])[C@@H]2OC(C)=O				pmid	21928782;	;formula	C31H42O11
chebi:80541				14alpha-Hydroxy-5beta-cholest-7-ene-3,6-dione		AJPPBYXIXOLGAV-QHKDMNIJSA-N	InChI=1S/C27H42O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-18,20-21,23,30H,6-15H2,1-5H3/t18-,20-,21+,23+,25-,26-,27-/m1/s1	CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	Diketol	414.62060	C27H42O3				kegg	C16509;	;formula	C27H42O3
chebi:25635				octadecenynoic acid		octadecenynoic acid	octadecenynoic acids		chebi:26208	chebi:59202	chebi:15904	chebi:25380		pmid	4676643	4674505
chebi:114721				3-chloro-N-(2-furanylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinecarboxamide		InChI=1S/C17H10ClF3N4O2S/c18-13-14(16(26)22-8-9-3-1-5-27-9)24-25-12(17(19,20)21)7-10(23-15(13)25)11-4-2-6-28-11/h1-7H,8H2,(H,22,26)	C1=COC(=C1)CNC(=O)C2=NN3C(=CC(=NC3=C2Cl)C4=CC=CS4)C(F)(F)F	426.802	YNQCXSMSMTZTRH-UHFFFAOYSA-N	C17H10ClF3N4O2S				lincs	LSM-26183;	;formula	C17H10ClF3N4O2S
chebi:114733				3-[5-[(3,4-dichlorophenyl)methylthio]-4-ethyl-1,2,4-triazol-3-yl]-1-phenyl-4-pyridazinone		InChI=1S/C21H17Cl2N5OS/c1-2-27-20(19-18(29)10-11-28(26-19)15-6-4-3-5-7-15)24-25-21(27)30-13-14-8-9-16(22)17(23)12-14/h3-12H,2,13H2,1H3	458.365	CCN1C(=NN=C1SCC2=CC(=C(C=C2)Cl)Cl)C3=NN(C=CC3=O)C4=CC=CC=C4	C21H17Cl2N5OS	LIOAXJASPFPCTE-UHFFFAOYSA-N		chebi:23697		lincs	LSM-26195;	;formula	C21H17Cl2N5OS
chebi:125974				LSM-37541		439.593	InChI=1S/C29H33N3O/c33-22-28-29(26-14-12-24(13-15-26)11-10-23-7-2-1-3-8-23)27-21-31(17-4-5-18-32(27)28)20-25-9-6-16-30-19-25/h1-3,6-16,19,27-29,33H,4-5,17-18,20-22H2/t27-,28+,29+/m0/s1	ORVIWTYNJHNTDZ-ZGIBFIJWSA-N	C29H33N3O	C1CCN2[C@@H](CN(C1)CC3=CN=CC=C3)[C@H]([C@H]2CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5				lincs	LSM-37541;	;formula	C29H33N3O
chebi:38387				9,11,15-octadecatrienoic acid		9,11,15-octadecatrienoic acids	[H]C(CCC=C([H])C=C([H])CCCCCCCC(O)=O)=CCC	octadeca-9,11,15-trienoic acid	9,11,15-Octadecatriensaeure	C18:3, n-3,7,9	278.42960	WTMLOMJSCCOUNI-UHFFFAOYSA-N	Octadeca-9,11,15-triensaeure	C18H30O2	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,7-10H,2,5-6,11-17H2,1H3,(H,19,20)	octadeca-9,11,15-trienoic acids		chebi:25633		formula	C18H30O2
chebi:81440				Istamycin A3		CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC=N)O1	C18H36N6O5	InChI=1S/C18H36N6O5/c1-22-7-10-4-5-11(20)18(28-10)29-17-12(21)6-13(27-3)15(16(17)26)24(2)14(25)8-23-9-19/h9-13,15-18,22,26H,4-8,20-21H2,1-3H3,(H2,19,23)/t10-,11+,12-,13-,15+,16+,17+,18+/m0/s1	416.51560	FBYTVIISAJWXNX-GTSDWETFSA-N				kegg	C17989;	;formula	C18H36N6O5
chebi:123280				1-(1,3-benzodioxol-5-yl)-3-(1-piperidinyl)-1-propanone		InChI=1S/C15H19NO3/c17-13(6-9-16-7-2-1-3-8-16)12-4-5-14-15(10-12)19-11-18-14/h4-5,10H,1-3,6-9,11H2	DJXZMJWCDITTEO-UHFFFAOYSA-N	C15H19NO3	C1CCN(CC1)CCC(=O)C2=CC3=C(C=C2)OCO3	261.317				lincs	LSM-34722;	;formula	C15H19NO3
chebi:112597				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide		WXHQIOUFBAEATF-DAYGRLMNSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3CC3)[C@H](C)CO	C20H33N5O4	InChI=1S/C20H33N5O4/c1-14-10-24(15(2)12-26)19(27)5-4-8-25-17(9-21-22-25)13-29-18(14)11-23(3)20(28)16-6-7-16/h9,14-16,18,26H,4-8,10-13H2,1-3H3/t14-,15+,18-/m0/s1	407.508		chebi:24995		lincs	LSM-24007;	;formula	C20H33N5O4
chebi:99813				LSM-11192		386.442	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2C#N)S(=O)(=O)C3=CC=CC(=C3)F)CO	C20H19FN2O3S	InChI=1S/C20H19FN2O3S/c1-2-4-14-7-9-15(10-8-14)20-18(12-22)23(19(20)13-24)27(25,26)17-6-3-5-16(21)11-17/h2-11,18-20,24H,13H2,1H3/t18-,19+,20+/m1/s1	CRECGCTYSBAAAJ-AABGKKOBSA-N				lincs	LSM-11192;	;formula	C20H19FN2O3S
chebi:103748				1-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea		590.668	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	InChI=1S/C32H38N4O7/c1-20-15-36(21(2)18-37)31(38)26-14-24(34-32(39)33-23-6-9-25(40-4)10-7-23)8-12-27(26)43-30(20)17-35(3)16-22-5-11-28-29(13-22)42-19-41-28/h5-14,20-21,30,37H,15-19H2,1-4H3,(H2,33,34,39)/t20-,21-,30-/m0/s1	C32H38N4O7	NGRSXEMLDRQNMH-LPBFERMMSA-N				lincs	LSM-15092;	;formula	C32H38N4O7
chebi:31120				3-O-Acetylhamayne		NWAYYOQRSAEORM-JUKXBJQTSA-N	3-O-Acetylhamayne	329.348	InChI=1S/C18H19NO5/c1-10(20)24-12-2-3-18-13-6-15-14(22-9-23-15)4-11(13)7-19(8-17(18)21)16(18)5-12/h2-4,6,12,16-17,21H,5,7-9H2,1H3/t12-,16-,17-,18-/m0/s1	CC(=O)O[C@@H]1C[C@@H]2N3C[C@H](O)[C@@]2(C=C1)c1cc2OCOc2cc1C3	C18H19NO5				kegg	C12165;	;knapsack	C00024355;	;formula	C18H19NO5
chebi:91940				3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one		WKRLQDKEXYKHJB-UHFFFAOYSA-N	CC12CCC3C(=CCC4=C3C=CC(=C4)O)C1CCC2=O	268.351	C18H20O2	InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3		chebi:35789		lincs	LSM-1881;	;formula	C18H20O2
chebi:122843				2-[(1S,3S,4aS,9aR)-6-[(2-cyclopropyl-1-oxoethyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		375.416	COC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4	C20H25NO6	InChI=1S/C20H25NO6/c1-25-19(24)9-13-8-15-14-7-12(21-18(23)6-11-2-3-11)4-5-16(14)27-20(15)17(10-22)26-13/h4-5,7,11,13,15,17,20,22H,2-3,6,8-10H2,1H3,(H,21,23)/t13-,15-,17-,20+/m0/s1	RBGXSVUHPLBJIK-NUADTHGBSA-N				lincs	LSM-34286;	;formula	C20H25NO6
chebi:89985				3-Methylheptane		3-methylheptane	LAIUFBWHERIJIH-UHFFFAOYSA-N	2-Ethylhexane	3-Methyl-Heptane	CCCCC(C)CC	C8H18	114.229	3-Methyl-(S)-Heptane	InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3		chebi:18310		wikipedia	3-Methylheptane;	;cas	589-81-1;	;hmdb	HMDB31583;	;pmid	17314143	24421258;	;formula	C8H18
chebi:68632				poly(acrylate) macromolecule		(C3H3O2)n				formula	(C3H3O2)n
chebi:33038				chromyl dichloride		Cl2CrO2	chromyl dichloride	[CrCl2O2]	AHXGRMIPHCAXFP-UHFFFAOYSA-L	dichloridodioxidochromium	InChI=1S/2ClH.Cr.2O/h2*1H;;;/q;;+2;;/p-2	dichlorodioxochromium	dioxodichlorochromium	(T-4)-dichlorodioxochromium	154.90030	chromyl chloride	Cl[Cr](Cl)(=O)=O	chromium dichloride dioxide	chromium(VI) dioxychloride				cas	14977-61-8;	;gmelin	2231;	;formula	Cl2CrO2;	;molbase	620
chebi:80462				Volicitin		422.55820	N-(17-Hydroxylinolenoyl)-L-glutamine	InChI=1S/C23H38N2O5/c1-19(26)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(28)25-20(23(29)30)17-18-21(24)27/h2-3,7,9,13,15,19-20,26H,4-6,8,10-12,14,16-18H2,1H3,(H2,24,27)(H,25,28)(H,29,30)/b3-2-,9-7-,15-13-	YDUZXFXPORORCL-XAFOFORCSA-N	CC(O)\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)NC(CCC(N)=O)C(O)=O	C23H38N2O5		chebi:24654		kegg	C16345;	;formula	C23H38N2O5
chebi:69730				Premyrsinol-3-propanoate-5-benzoate-7,13,17-triacetate		[H][C@]12C[C@@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(=O)c4ccccc4)[C@@]4([H])[C@@H](OC(=O)CC)[C@@H](C)C[C@]4(O)C(=O)[C@@](C)(OC(C)=O)[C@]3([H])[C@@]1([H])C2(C)C	C36H46O12	XCYFSKKZKGHHRG-BZCIOZDJSA-N	InChI=1S/C36H46O12/c1-9-25(40)46-28-18(2)16-36(43)27(28)30(47-31(41)22-13-11-10-12-14-22)35(17-44-19(3)37)24(45-20(4)38)15-23-26(33(23,6)7)29(35)34(8,32(36)42)48-21(5)39/h10-14,18,23-24,26-30,43H,9,15-17H2,1-8H3/t18-,23-,24+,26-,27+,28-,29-,30+,34-,35+,36+/m0/s1	670.74320				pmid	21928782;	;formula	C36H46O12
chebi:100946				1-(3-fluorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H31FN4O4	BTAIGOZCFZRKBT-MCFFVMPBSA-N	458.527	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-11-19(28-24(31)27-18-7-5-6-17(25)10-18)8-9-20(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16-,22+/m1/s1		chebi:24995		lincs	LSM-12319;	;formula	C24H31FN4O4
chebi:113409				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-phenoxybenzenesulfonamide		InChI=1S/C28H37N5O6S/c1-21-16-33(22(2)19-34)28(35)10-7-15-32-17-23(29-30-32)20-38-27(21)18-31(3)40(36,37)26-13-11-25(12-14-26)39-24-8-5-4-6-9-24/h4-6,8-9,11-14,17,21-22,27,34H,7,10,15-16,18-20H2,1-3H3/t21-,22+,27+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)N=N2)[C@H](C)CO	C28H37N5O6S	571.690	SYWTUHWEQAODFK-OREGWCPLSA-N		chebi:35618		lincs	LSM-24819;	;formula	C28H37N5O6S
chebi:105562				2-fluoro-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide		C20H12F2N2O2	C1=CC=C(C(=C1)C(=O)NC2=CC3=C(C=C2)OC(=N3)C4=CC=C(C=C4)F)F	InChI=1S/C20H12F2N2O2/c21-13-7-5-12(6-8-13)20-24-17-11-14(9-10-18(17)26-20)23-19(25)15-3-1-2-4-16(15)22/h1-11H,(H,23,25)	YWWNWWVJOHGWQH-UHFFFAOYSA-N	350.319				lincs	LSM-16925;	;formula	C20H12F2N2O2
chebi:105542				4-(4-bromophenyl)-2-(3-indolylidene)-3H-thiazole		C1=CC=C2C(=C1)C(=C3NC(=CS3)C4=CC=C(C=C4)Br)C=N2	C17H11BrN2S	InChI=1S/C17H11BrN2S/c18-12-7-5-11(6-8-12)16-10-21-17(20-16)14-9-19-15-4-2-1-3-13(14)15/h1-10,20H	FQHZFBQVPDKTFR-UHFFFAOYSA-N	355.253				lincs	LSM-16905;	;formula	C17H11BrN2S
chebi:83434				2-hydroxy-5-methyl-1-naphthoic acid		Cc1cccc2c(C(O)=O)c(O)ccc12	InChI=1S/C12H10O3/c1-7-3-2-4-9-8(7)5-6-10(13)11(9)12(14)15/h2-6,13H,1H3,(H,14,15)	KKMAZNUSFFWQQY-UHFFFAOYSA-N	2-hydroxy-5-methyl-1-naphthoic acid	C12H10O3	202.20600		chebi:25483		pmid	15147895	20735485;	;reaxys	3276988;	;formula	C12H10O3;	;metacyc	CPD-16911
chebi:3228				butabarbital		5-sec-butyl-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione	5-ethyl-5-(1-methylpropyl)barbituric acid	5-sec-butyl-5-ethylbarbituric acid	212.24572	5-sec-butyl-5-ethylpyrimidine-2,4,6(1H,3H,5H)-trione	ZRIHAIZYIMGOAB-UHFFFAOYSA-N	secbutabarbital	CCC(C)C1(CC)C(=O)NC(=O)NC1=O	5-ethyl-5-(1-methylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione	Butisol	5-(butan-2-yl)-5-ethylpyrimidine-2,4,6(1H,3H,5H)-trione	C10H16N2O3	Butabarbital	InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)				wikipedia	Butabarbital;	;beilstein	199127;	;kegg	D03180	C07827;	;formula	C10H16N2O3;	;gmelin	281370;	;cas	125-40-6;	;drugbank	DB00237
chebi:126190				N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CC4	USUNOONMJLZZRB-QNBZCSHPSA-N	571.792	InChI=1S/C33H53N3O5/c1-23-19-36(24(2)22-37)33(39)29-18-28(34-32(38)27-11-6-5-7-12-27)15-16-30(29)41-25(3)10-8-9-17-40-31(23)21-35(4)20-26-13-14-26/h15-16,18,23-27,31,37H,5-14,17,19-22H2,1-4H3,(H,34,38)/t23-,24-,25-,31+/m0/s1	C33H53N3O5		chebi:24995		lincs	LSM-37757;	;formula	C33H53N3O5
chebi:102369				2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		SGAJFFANPLXWDT-WUHHYYHUSA-N	C1CCC(CC1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	InChI=1S/C26H31FN2O6S/c27-16-6-9-20(10-7-16)36(32,33)29-18-8-11-23-21(12-18)22-13-19(34-24(15-30)26(22)35-23)14-25(31)28-17-4-2-1-3-5-17/h6-12,17,19,22,24,26,29-30H,1-5,13-15H2,(H,28,31)/t19-,22+,24+,26-/m1/s1	C26H31FN2O6S	518.600		chebi:35358		lincs	LSM-13720;	;formula	C26H31FN2O6S
chebi:53401				poly(melamine) macromolecule		poly[imino(6-amino-1,3,5-triazine-2,4-diyl)]	(C3H4N6)n	poly(melamine)	polymelamine	poly(1,3,5-triazine-2,4,6-triamine)				formula	(C3H4N6)n
chebi:132770				1-palmitoyl-2-linoleoyl-3-oleoyl-sn-glycerol		TAG(16:0/18:2/18:1)	InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h17,20,25-28,52H,4-16,18-19,21-24,29-51H2,1-3H3/b20-17-,27-25-,28-26-/t52-/m1/s1	TG(16:0/18:2(9Z,12Z)/18:1(9Z))	ZDZVWVCNWRMGLA-ORIFUJLTSA-N	857.381	TAG(16:0/18:2(9Z,12Z)/18:1(9Z))	C55H100O6	1-hexadecanoyl-2-[(9Z,12Z)-octadecadienoyl]-3-[(9Z)-octadecenoyl]-sn-glycerol	TG(16:0/18:2/18:1)	1-(hexadecanoyloxy)-3-{[(9Z)-octadec-9-enoyl]oxy}propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate	C(CCCCCCC/C=C\\C/C=C\\CCCCC)(=O)O[C@@H](COC(CCCCCCC/C=C\\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O		chebi:64615	chebi:84661		pmid	21798258	19685253	23475189;	;formula	C55H100O6
chebi:31068				2,3,4-Trioxycyclopentanone		CC(C)(C)[Si](C)(C)O[C@@H]1CC(=O)[C@H]2OC(C)(C)O[C@@H]12	2,3,4-Trioxycyclopentanone	286.440	C14H26O4Si	InChI=1S/C14H26O4Si/c1-13(2,3)19(6,7)18-10-8-9(15)11-12(10)17-14(4,5)16-11/h10-12H,8H2,1-7H3/t10-,11-,12+/m1/s1	KXGMFTLLBZTKAO-UTUOFQBUSA-N				kegg	C12261;	;formula	C14H26O4Si
chebi:108212				1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-propan-2-yl-5-tetrazolyl)thio]ethanone		CC(C)N1C(=NN=N1)SCC(=O)C2=CC3=C(C=C2)OCCO3	InChI=1S/C14H16N4O3S/c1-9(2)18-14(15-16-17-18)22-8-11(19)10-3-4-12-13(7-10)21-6-5-20-12/h3-4,7,9H,5-6,8H2,1-2H3	RYINBEFZQUPVNQ-UHFFFAOYSA-N	C14H16N4O3S	320.368				lincs	LSM-19589;	;formula	C14H16N4O3S
chebi:69254				rataniaphenol I		InChI=1S/C18H16O3/c1-3-4-12-5-8-17-13(9-12)10-18(21-17)15-7-6-14(20-2)11-16(15)19/h3-11,19H,1-2H3/b4-3+	280.31780	VSRAHYZSNLDBKG-ONEGZZNKSA-N	C18H16O3	5-methoxy-2-{5-[(1E)-prop-1-en-1-yl]-1-benzofuran-2-yl}phenol	COc1ccc(-c2cc3cc(\\C=C\\C)ccc3o2)c(O)c1	2-(2-hydroxy-4-methoxyphenyl)-5-(E)-propenylbenzofuran		chebi:25235		reaxys	4196075;	;formula	C18H16O3;	;pmid	21800856
chebi:128217				3-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		C27H34F3N3O2	SUWVCNKGBWKVIR-UBFVSLLYSA-N	InChI=1S/C27H34F3N3O2/c1-31(2)26(35)22-7-5-6-21(16-22)19-8-10-20(11-9-19)25-23-17-32(15-12-27(28,29)30)13-3-4-14-33(23)24(25)18-34/h5-11,16,23-25,34H,3-4,12-15,17-18H2,1-2H3/t23-,24-,25-/m1/s1	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@@H]3CO)CCC(F)(F)F	489.574				lincs	LSM-39772;	;formula	C27H34F3N3O2
chebi:122752				N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide		InChI=1S/C27H35N3O6/c1-17-14-30(19(3)31)18(2)16-36-24-11-10-21(13-23(24)27(33)29(4)15-25(17)35-6)28-26(32)20-8-7-9-22(12-20)34-5/h7-13,17-18,25H,14-16H2,1-6H3,(H,28,32)/t17-,18+,25+/m1/s1	497.584	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	C27H35N3O6	LCEYSZSEEBOWFL-UZEJHQAJSA-N		chebi:24995		lincs	LSM-34195;	;formula	C27H35N3O6
chebi:123653				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		C28H35N3O6	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	BTLFULALILTTIG-QSAFDGGLSA-N	509.595	InChI=1S/C28H35N3O6/c1-17-12-31(18(2)15-32)28(34)22-11-21(29-27(33)20-5-6-20)7-9-23(22)37-26(17)14-30(3)13-19-4-8-24-25(10-19)36-16-35-24/h4,7-11,17-18,20,26,32H,5-6,12-16H2,1-3H3,(H,29,33)/t17-,18-,26+/m0/s1				lincs	LSM-35095;	;formula	C28H35N3O6
chebi:85734				triacylglycerol 52:5		triacylglycerol(52:5)	C55H96O6	TG(52:5)	853.3471	TAG(52:5)	[*]C(=O)OCC(COC([*])=O)OC([*])=O		chebi:17855		formula	C55H96O6
chebi:51839				alpha-haloketone		alpha-haloketones	alpha-halogenoketones	alpha-halogenoketone		chebi:51838		formula	
chebi:117151				6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid 2-methylpropyl ester		336.814	CC1=C(C(NC(=O)N1C)C2=CC=CC=C2Cl)C(=O)OCC(C)C	InChI=1S/C17H21ClN2O3/c1-10(2)9-23-16(21)14-11(3)20(4)17(22)19-15(14)12-7-5-6-8-13(12)18/h5-8,10,15H,9H2,1-4H3,(H,19,22)	C17H21ClN2O3	WCWVXPGDIKVTPC-UHFFFAOYSA-N		chebi:78574		lincs	LSM-28600;	;formula	C17H21ClN2O3
chebi:67605				Eupolauridine		204.22670	InChI=1S/C14H8N2/c1-2-4-11-10(3-1)13-12-9(5-7-15-13)6-8-16-14(11)12/h1-8H	c1ccc-2c(c1)-c1nccc3ccnc-2c13	C14H8N2	KIVUUVOREYMMFE-UHFFFAOYSA-N	Indeno(1,2,3-ij)(2,7)naphthyridine				cas	58786-39-3;	;pmid	21504145;	;formula	C14H8N2
chebi:42134				4-\{[5-(cyclohexyloxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino\}benzenesulfonamide		388.44534	C17H20N6O3S	4-{[5-(cyclohexyloxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide		chebi:35358		pdbechem	DT5;	;formula	C17H20N6O3S
chebi:31883				N-Oleoyl dopamine		InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9-	C26H43NO3	QQBPLXNESPTPNU-KTKRTIGZSA-N	N-Oleoyl dopamine	417.626	CCCCCCCC\\C=C/CCCCCCCC(=O)NCCc1ccc(O)c(O)c1		chebi:29348		kegg	C12272;	;formula	C26H43NO3
chebi:104880				4-(1-benzimidazolyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine		InChI=1S/C20H14N4S/c1-13-6-8-14(9-7-13)15-10-25-20-18(15)19(21-11-22-20)24-12-23-16-4-2-3-5-17(16)24/h2-12H,1H3	KLSWQJCVHWEYCW-UHFFFAOYSA-N	342.419	C20H14N4S	CC1=CC=C(C=C1)C2=CSC3=NC=NC(=C23)N4C=NC5=CC=CC=C54				lincs	LSM-16242;	;formula	C20H14N4S
chebi:106070				[(2R,3R,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-[4-(phenylmethyl)-1-piperazinyl]methanone		InChI=1S/C30H36N2O4S/c1-2-35-30-24(12-8-18-33)25(26-21-37-28-13-7-6-11-23(26)28)19-27(36-30)29(34)32-16-14-31(15-17-32)20-22-9-4-3-5-10-22/h3-7,9-11,13,19,21,24-25,30,33H,2,8,12,14-18,20H2,1H3/t24-,25+,30-/m1/s1	CCO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)N2CCN(CC2)CC3=CC=CC=C3)C4=CSC5=CC=CC=C54)CCCO	RHQPDZCTKOVIKR-UNHDOIQYSA-N	C30H36N2O4S	520.685				lincs	LSM-17431;	;formula	C30H36N2O4S
chebi:119797				2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid ethyl ester		C11H12N4O4	UAAWALRVKREGDG-UHFFFAOYSA-N	CCOC(=O)C1=CN=C(NC1=O)N2C(=O)C=C(N2)C	InChI=1S/C11H12N4O4/c1-3-19-10(18)7-5-12-11(13-9(7)17)15-8(16)4-6(2)14-15/h4-5,14H,3H2,1-2H3,(H,12,13,17)	264.238		chebi:78574		lincs	LSM-31241;	;formula	C11H12N4O4
chebi:105461				N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-oxolanylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide		InChI=1S/C26H31N3O3S/c1-26(2,3)28-24(30)23(22-12-8-16-33-22)29(17-19-11-7-15-32-19)25(31)21-14-13-20(27-21)18-9-5-4-6-10-18/h4-6,8-10,12-14,16,19,23,27H,7,11,15,17H2,1-3H3,(H,28,30)	GXLXLQYIOKTBOF-UHFFFAOYSA-N	CC(C)(C)NC(=O)C(C1=CC=CS1)N(CC2CCCO2)C(=O)C3=CC=C(N3)C4=CC=CC=C4	465.610	C26H31N3O3S				lincs	LSM-16824;	;formula	C26H31N3O3S
chebi:68484				alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-DGlcp		Galalpha1-4Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta	alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-DGlc	InChI=1S/C32H55NO26/c1-7(39)33-13-16(42)24(56-31-22(48)19(45)26(12(6-38)55-31)57-30-21(47)17(43)14(40)8(2-34)52-30)11(5-37)54-29(13)59-27-15(41)9(3-35)53-32(23(27)49)58-25-10(4-36)51-28(50)20(46)18(25)44/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14+,15+,16-,17+,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29+,30-,31+,32+/m1/s1	XFBFYPGAHGMFLS-AKNMCIHISA-N	869.77020	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O	alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose	alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	C32H55NO26				pmid	19443021;	;formula	C32H55NO26
chebi:84896				16-methylheptadecanoic acid		(+)-Isostearic acid	C18H36O2	XDOFQFKRPWOURC-UHFFFAOYSA-N	Isooctadecanoic acid	16-methylmargaric acid	InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)	16-methylheptadecanoic acid	284.47720	CC(C)CCCCCCCCCCCCCCC(O)=O		chebi:15904	chebi:39417	chebi:62499		cas	2724-58-5;	;hmdb	HMDB31066;	;formula	C18H36O2;	;lipid_maps_instance	LMFA01020014;	;agr	IND44470815	IND92029540;	;reaxys	1782699;	;pmid	13363830	6033596
chebi:124194				4-chloro-N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		InChI=1S/C26H34ClN3O5S/c1-17-13-30(18(2)16-31)26(32)23-12-21(28-36(33,34)22-9-6-20(27)7-10-22)8-11-24(23)35-25(17)15-29(3)14-19-4-5-19/h6-12,17-19,25,28,31H,4-5,13-16H2,1-3H3/t17-,18+,25-/m0/s1	536.085	C26H34ClN3O5S	LRWRZSQCEACSFH-ATLLOTDBSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H]1CN(C)CC4CC4)[C@H](C)CO		chebi:35358		lincs	LSM-35636;	;formula	C26H34ClN3O5S
chebi:67576				streptothricin E		SCHKAKNJXBPJHD-SNQQVPMJSA-N	[H][C@]12NC(N[C@@H]3O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]3NC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN)=N[C@]1([H])C(=O)NC[C@H]2O	4H-Imidazo(4,5-c)pyridin-4-one, 2-((2-(3-amino-6-(3,6-diaminohexanamido)hexanamido)-2-deoxy-beta-D-gulopyranosyl)amino)-3,3a,5,6,7,7a-hexahydro-7-hydroxy-, 6'-carbamate	C25H46N10O9	InChI=1S/C25H46N10O9/c26-5-1-3-11(27)7-15(38)30-6-2-4-12(28)8-16(39)32-19-20(40)21(44-24(29)42)14(10-36)43-23(19)35-25-33-17-13(37)9-31-22(41)18(17)34-25/h11-14,17-21,23,36-37,40H,1-10,26-28H2,(H2,29,42)(H,30,38)(H,31,41)(H,32,39)(H2,33,34,35)/t11-,12-,13+,14+,17+,18-,19+,20-,21-,23+/m0/s1	Antibiotic S 15-1B	Streptolin A	630.69430	Racemomycin C	Yazumycin C				cas	3776-38-3;	;pmid	21510638;	;formula	C25H46N10O9
chebi:60114				alpha,alpha-trehalose-2-sulfate		2-Sulfotrehalose	OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O	2-O-sulfo-alpha-D-glucopyranosyl alpha-D-glucopyranoside	422.36000	WVFKPISWLUJJIJ-LIZSDCNHSA-N	InChI=1S/C12H22O14S/c13-1-3-5(15)7(17)9(19)11(23-3)25-12-10(26-27(20,21)22)8(18)6(16)4(2-14)24-12/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1	C12H22O14S	2-O-Sulfotrehalose	Trehalose 2-sulfate		chebi:60117		beilstein	1668481;	;cas	141923-45-7;	;formula	C12H22O14S
chebi:130487				N'-(2-aminophenyl)-N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		C38H49N5O7	ISSFQUZIRZXYME-AWYDNWMNSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	687.826	InChI=1S/C38H49N5O7/c1-25-20-43(26(2)23-44)38(47)19-28-18-29(40-36(45)11-5-4-6-12-37(46)41-31-10-8-7-9-30(31)39)14-16-32(28)50-35(25)22-42(3)21-27-13-15-33-34(17-27)49-24-48-33/h7-10,13-18,25-26,35,44H,4-6,11-12,19-24,39H2,1-3H3,(H,40,45)(H,41,46)/t25-,26+,35+/m1/s1				lincs	LSM-42036;	;formula	C38H49N5O7
chebi:131565				steroid aldehyde		steroid aldehydes		chebi:17478		formula	
chebi:107532				2-(4-pentylphenyl)acetic acid		CCCCCC1=CC=C(C=C1)CC(=O)O	InChI=1S/C13H18O2/c1-2-3-4-5-11-6-8-12(9-7-11)10-13(14)15/h6-9H,2-5,10H2,1H3,(H,14,15)	206.281	YAAVVJAWWNQMCY-UHFFFAOYSA-N	C13H18O2				lincs	LSM-18888;	;formula	C13H18O2
chebi:29438				methanide		lambda(2)-methanuide	15.03452	CH3(-)	CH3	InChI=1S/CH3/h1H3/q-1	methyl anion	[CH3](-)	[H][C-]([H])[H]	methanide	trihydridocarbonate(1-)	LGRLWUINFJPLSH-UHFFFAOYSA-N				cas	15194-58-8;	;beilstein	1813938;	;gmelin	259263;	;formula	CH3
chebi:124964				(7S,9S)-7-[(4-amino-5-hydroxy-6-methyl-2-oxanyl)oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione		AOJJSUZBOXZQNB-SNFLSGHGSA-N	CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O	InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10?,13?,15-,17?,22?,27-/m0/s1	543.520	C27H29NO11				lincs	LSM-36423;	;formula	C27H29NO11
chebi:99610				N-[(2R,4aR,12aS)-5-methyl-2-[2-(4-morpholinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]methanesulfonamide		C21H29N3O7S	InChI=1S/C21H29N3O7S/c1-23-17-5-4-15(12-20(25)24-7-9-29-10-8-24)31-19(17)13-30-18-6-3-14(22-32(2,27)28)11-16(18)21(23)26/h3,6,11,15,17,19,22H,4-5,7-10,12-13H2,1-2H3/t15-,17-,19-/m1/s1	VPEDYPFQYJVQKE-SZVBFZGTSA-N	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)N4CCOCC4	467.538		chebi:35358		lincs	LSM-10989;	;formula	C21H29N3O7S
chebi:66933				N-alkylglycine		N-alkylglycines	OC(=O)CN[*]	C2H4NO2R		chebi:83925		pmid	9989229;	;formula	C2H4NO2R;	;metacyc	N-Alkylglycine
chebi:53154				8'-apo-beta,psi-caroten-8'-al		8'Apo-beta,psi-carotenal	all-trans-beta-Apo-8'-carotenal	[H]C(=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C	Apocarotenal	all-trans-8'-apo-beta-carotenal	C30H40O	DFMMVLFMMAQXHZ-DOKBYWHISA-N	InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+	8'-Apo-beta-caroten-8'-al	8'-Apo-beta-carotenal	416.63800	8'-apo-beta,psi-caroten-8'-al	C Orange 16	C.I. Food Orange 6	beta-Apocarotenal	beta-Apo-8'-carotenal (C30)	beta-apo-Carotenal	Food orange 6		chebi:51688		beilstein	2064131;	;cas	1107-26-2;	;pmid	15686550	10917914;	;formula	C30H40O
chebi:67802				3-O-[alpha-L-arabinopyranosyl(1->2)-alpha-L-arabinopyranosyl(1->6)]-beta-D-glucopyranosyl oleanolic acid		[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O	WBBKABSSSHJZGN-QPOONPPESA-N	InChI=1S/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)61-38-35(54)33(52)32(51)26(60-38)21-59-39-36(31(50)25(48)20-58-39)62-37-34(53)30(49)24(47)19-57-37/h8,23-39,47-54H,9-21H2,1-7H3,(H,55,56)/t23-,24-,25-,26+,27-,28+,29-,30-,31-,32+,33-,34+,35+,36+,37-,38-,39-,43-,44+,45+,46-/m0/s1	C46H74O16	883.07020				pmid	21314099;	;formula	C46H74O16
chebi:49214				alpha-himachalene		CC1=CC2C(CC1)C(=C)CCCC2(C)C	3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene	InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3	alpha-himachalene	3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene	ZJSIKVDEOWWVEH-UHFFFAOYSA-N	C15H24	204.35106		chebi:49209		cas	3853-83-6;	;beilstein	2208801;	;formula	C15H24
chebi:69058				3-Bromo-N-methyltyramine		InChI=1S/C9H12BrNO/c1-11-5-4-7-2-3-9(12)8(10)6-7/h2-3,6,11-12H,4-5H2,1H3	AINJSQXLMHMVIX-UHFFFAOYSA-N	2-bromo-4-[2-(methylamino)ethyl]phenol	C9H12BrNO	CNCCc1ccc(O)c(Br)c1	230.10200		chebi:32877		pmid	21939218;	;formula	C9H12BrNO
chebi:75377				phenyl biguanide		177.20640	N-phenylbiguanide	InChI=1S/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13)	CUQCMXFWIMOWRP-UHFFFAOYSA-N	PBG	N-phenyl-N'-guanylguanidine	NC(=N)NC(=N)Nc1ccccc1	C8H11N5	phenyl diguanide	1-phenylbiguanide	N-phenylimidodicarbonimidic diamide				cas	102-02-3;	;lincs	LSM-4586;	;reaxys	610553;	;formula	C8H11N5;	;pmid	4698519	3786662	514692	3167692
chebi:102405				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-methoxybenzenesulfonamide		LFPPDYCBOCBVHR-BQFCYCMXSA-N	424.513	InChI=1S/C20H28N2O6S/c1-27-17-7-3-4-8-19(17)29(25,26)21-16-10-9-15(28-18(16)14-23)13-20(24)22-11-5-2-6-12-22/h3-4,7-10,15-16,18,21,23H,2,5-6,11-14H2,1H3/t15-,16-,18-/m0/s1	C20H28N2O6S	COC1=CC=CC=C1S(=O)(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)N3CCCCC3		chebi:35358		lincs	LSM-13756;	;formula	C20H28N2O6S
chebi:44346				4-nitro-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-amine		YVRCVGZPIYHJLU-AFCXAGJDSA-N	((2R,3S,4R,5R)-5-(5-AMINO-4-NITRO-1H-IMIDAZOL-1-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE	InChI=1S/C8H13N4O9P/c9-6-7(12(15)16)10-2-11(6)8-5(14)4(13)3(21-8)1-20-22(17,18)19/h2-5,8,13-14H,1,9H2,(H2,17,18,19)/t3-,4-,5-,8-/m1/s1	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H])n1c([H])nc(c1N([H])[H])[N+]([O-])=O	C8H13N4O9P	4-nitro-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-amine	340.18414				pdbechem	NIA;	;formula	C8H13N4O9P
chebi:27934		chebi:18453	chebi:35		(+)-neomenthyl beta-D-glucoside		C16H30O6	C[C@@H]1CC[C@@H](C(C)C)[C@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	GZSDZJZIZBGBON-YRDUFCKGSA-N	318.40580	InChI=1S/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10+,11+,12-,13-,14+,15-,16-/m1/s1	(1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl beta-D-glucopyranoside	(+)-Neomenthyl O-beta-D-glucoside		chebi:22798		beilstein	85787;	;kegg	C04165;	;knapsack	C00000854;	;formula	C16H30O6
chebi:106930				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27+,33+/m1/s1	C35H46N4O5	602.765	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	LFCBJIZGBQWHQM-ZLFFOLKFSA-N		chebi:24995		lincs	LSM-18284;	;formula	C35H46N4O5
chebi:104885				3-[[4-(dimethylamino)phenyl]methylidene]-2-(4-morpholinyl)-N-(3,4,5-trimethoxyphenyl)-1-cyclohexenecarboxamide		C29H37N3O5	ZCQLDWFUUYNVRY-UHFFFAOYSA-N	CN(C)C1=CC=C(C=C1)C=C2CCCC(=C2N3CCOCC3)C(=O)NC4=CC(=C(C(=C4)OC)OC)OC	InChI=1S/C29H37N3O5/c1-31(2)23-11-9-20(10-12-23)17-21-7-6-8-24(27(21)32-13-15-37-16-14-32)29(33)30-22-18-25(34-3)28(36-5)26(19-22)35-4/h9-12,17-19H,6-8,13-16H2,1-5H3,(H,30,33)	507.622		chebi:13248		lincs	LSM-16247;	;formula	C29H37N3O5
chebi:69651				Lonijaposide M		[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\\C=C\\c2ccc[n+](CCCC(O)=O)c2)[C@H]1C=C)C([O-])=O	UEEFSWPSRLSUQJ-NOMYRAODSA-N	C25H31NO11	InChI=1S/C25H31NO11/c1-2-15-16(8-7-14-5-3-9-26(11-14)10-4-6-19(28)29)17(23(33)34)13-35-24(15)37-25-22(32)21(31)20(30)18(12-27)36-25/h2-3,5,7-9,11,13,15-16,18,20-22,24-25,27,30-32H,1,4,6,10,12H2,(H-,28,29,33,34)/b8-7+/t15-,16+,18-,20-,21+,22-,24+,25+/m1/s1	521.51370				pmid	21942812;	;formula	C25H31NO11
chebi:130064				[(1S,2aR,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-pyridinyl)methanone		QWGDRFXXSCWPEX-YZUZCNPQSA-N	C25H23N3O4	C1[C@H]2[C@H]([C@H](N2CC3=CC4=C(C=C3)OCO4)CO)C5=CC=CC=C5N1C(=O)C6=CN=CC=C6	429.469	InChI=1S/C25H23N3O4/c29-14-21-24-18-5-1-2-6-19(18)28(25(30)17-4-3-9-26-11-17)13-20(24)27(21)12-16-7-8-22-23(10-16)32-15-31-22/h1-11,20-21,24,29H,12-15H2/t20-,21+,24+/m0/s1				lincs	LSM-41615;	;formula	C25H23N3O4
chebi:121476				2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetic acid propyl ester		InChI=1S/C14H15NO4/c1-2-7-19-12(16)8-10-13(17)9-5-3-4-6-11(9)15-14(10)18/h3-6H,2,7-8H2,1H3,(H2,15,17,18)	261.274	CCCOC(=O)CC1=C(C2=CC=CC=C2NC1=O)O	GZGDKWSUKCDQKU-UHFFFAOYSA-N	C14H15NO4				lincs	LSM-32919;	;formula	C14H15NO4
chebi:128757				[(2S,3R)-2-(hydroxymethyl)-3-phenyl-6-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-1-yl]-phenylmethanone		C1C2(CN1CC3=NC=CS3)[C@@H]([C@H](N2C(=O)C4=CC=CC=C4)CO)C5=CC=CC=C5	WWGFWYMZBQNTIO-TZIWHRDSSA-N	InChI=1S/C23H23N3O2S/c27-14-19-21(17-7-3-1-4-8-17)23(15-25(16-23)13-20-24-11-12-29-20)26(19)22(28)18-9-5-2-6-10-18/h1-12,19,21,27H,13-16H2/t19-,21-/m1/s1	C23H23N3O2S	405.515				lincs	LSM-40310;	;formula	C23H23N3O2S
chebi:103411				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		596.759	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24-,25+,30+/m1/s1	JZEVKSWSVNZKOH-ZRIOWSNCSA-N	C33H48N4O6		chebi:24995		lincs	LSM-14755;	;formula	C33H48N4O6
chebi:133525				Ceramide phosphate (t18:0)(2-)		N-acyl-4-hydroxysphinganine-1-phosphate(2-)	C19H37NO7PR	N-acyl-4-hydroxysphinganine-1-phosphate	C(CCCCCCCCCC)CCC[C@H]([C@@H](O)[C@@H](NC(=O)*)COP(=O)([O-])[O-])O	422.474		chebi:84404		formula	C19H37NO7PR
chebi:78080				triacontahexaenoate		439.6930	[O-]C([*])=O	C30H47O2		chebi:76567	chebi:58950		formula	C30H47O2
chebi:106297				(2S,3R)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		NUAJGQJLZRKPPD-VWKPWSFCSA-N	C23H26FN3O3	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3F)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C23H26FN3O3/c1-15-13-27(16(2)14-28)23(29)19-10-17(8-9-18-6-4-5-7-20(18)24)11-26-22(19)30-21(15)12-25-3/h4-7,10-11,15-16,21,25,28H,12-14H2,1-3H3/t15-,16+,21-/m1/s1	411.470				lincs	LSM-17658;	;formula	C23H26FN3O3
chebi:61440				UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine		CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](N)C(O[C@H](CO)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	791.67210	InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28?/m1/s1	uridine 5'-(3-{2-amino-2-deoxy-3-O-[(3R)-hydroxytetradecanoyl]-D-glucopyranosyl} dihydrogen diphosphate)	ZFPNNOXCEDQJQS-FPQDMJDASA-N	C29H51N3O18P2		chebi:27392		formula	C29H51N3O18P2
chebi:17145		chebi:15291	chebi:9886	chebi:27217		urate D-ribonucleotide		C10H13N4O10P	YWNXQSHHYSTFPH-UMMCILCDSA-N	Urate D-ribonucleotide	8-oxo-5'-xanthylic acid	9-Rump	380.20494	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c2[nH]c(=O)[nH]c(=O)c2[nH]c1=O	7,8-dihydro-8-oxo-5'-xanthylic acid	InChI=1S/C10H13N4O10P/c15-4-2(1-23-25(20,21)22)24-8(5(4)16)14-6-3(11-10(14)19)7(17)13-9(18)12-6/h2,4-5,8,15-16H,1H2,(H,11,19)(H2,20,21,22)(H2,12,13,17,18)/t2-,4-,5-,8-/m1/s1	8-oxoxanthosine 5'-(dihydrogen phosphate)	9-N-Ribofuranosyluric acid 5'-monophosphate		chebi:37021		cas	21082-31-5;	;kegg	C03312;	;reaxys	865328;	;formula	C10H13N4O10P
chebi:98439				LSM-9818		C27H35N5O4	493.599	HDUKPTJRZGCVRV-KAKDDGLXSA-N	CN1CCN(CC1)C(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CC=CC=C5)[C@@H]2N3C(=O)CN(C)C)CO	InChI=1S/C27H35N5O4/c1-28(2)16-23(34)32-22-15-31-21(10-9-19(26(31)35)18-7-5-4-6-8-18)25(32)24(20(22)17-33)27(36)30-13-11-29(3)12-14-30/h4-10,20,22,24-25,33H,11-17H2,1-3H3/t20-,22-,24+,25+/m1/s1				lincs	LSM-9818;	;formula	C27H35N5O4
chebi:106772				4-(dimethylamino)-N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		562.785	NSUWFWDPIIGHAU-MGQBIDJDSA-N	InChI=1S/C31H54N4O5/c1-8-16-34(7)21-29-23(2)20-35(24(3)22-36)31(38)27-19-26(32-30(37)13-11-17-33(5)6)14-15-28(27)40-25(4)12-9-10-18-39-29/h14-15,19,23-25,29,36H,8-13,16-18,20-22H2,1-7H3,(H,32,37)/t23-,24-,25-,29-/m0/s1	C31H54N4O5	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H](CCCCO1)C)[C@@H](C)CO)C		chebi:24995		lincs	LSM-18127;	;formula	C31H54N4O5
chebi:113322				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C24H37N5O3/c1-18-7-5-8-21(11-18)13-27(4)15-23-19(2)12-29(20(3)16-30)24(31)9-6-10-28-14-22(17-32-23)25-26-28/h5,7-8,11,14,19-20,23,30H,6,9-10,12-13,15-17H2,1-4H3/t19-,20+,23+/m1/s1	C24H37N5O3	443.583	MEJUTVOAQGGYHA-QTEQDKRBSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC(=C3)C)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-24733;	;formula	C24H37N5O3
chebi:98153				4-methoxy-N-[(5S,6S,9R)-5-methoxy-8-(2-methoxyacetyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C28H37N3O7	527.610	YQOYUVQVCGNRJC-OSWQYVSFSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	InChI=1S/C28H37N3O7/c1-18-14-31(26(32)17-35-4)19(2)16-38-24-13-21(29-27(33)20-7-10-22(36-5)11-8-20)9-12-23(24)28(34)30(3)15-25(18)37-6/h7-13,18-19,25H,14-17H2,1-6H3,(H,29,33)/t18-,19+,25+/m0/s1		chebi:24995		lincs	LSM-9532;	;formula	C28H37N3O7
chebi:109751				2-[[acetamido(sulfanylidene)methyl]amino]-5-ethyl-3-thiophenecarboxylic acid ethyl ester		ZEEQQOSXJRSPPM-UHFFFAOYSA-N	C12H16N2O3S2	300.400	CCC1=CC(=C(S1)NC(=S)NC(=O)C)C(=O)OCC	InChI=1S/C12H16N2O3S2/c1-4-8-6-9(11(16)17-5-2)10(19-8)14-12(18)13-7(3)15/h6H,4-5H2,1-3H3,(H2,13,14,15,18)		chebi:48436		lincs	LSM-21179;	;formula	C12H16N2O3S2
chebi:60630				2-hydroxypentanoate		InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1	alpha hydroxy valerate	JRHWHSJDIILJAT-UHFFFAOYSA-M	2-hydroxyvalerate	117.12320	alpha-hydroxyvalerate	C5H9O3	CCCC(O)C([O-])=O	alpha-hydroxy-n-valerate		chebi:36059		pmid	17190852;	;formula	C5H9O3
chebi:36312				sarpagan		C19H22N2	278.39140	C\\C=C1\\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@H]3C	InChI=1S/C19H22N2/c1-3-12-10-21-17-9-15-13-6-4-5-7-16(13)20-19(15)18(21)8-14(12)11(17)2/h3-7,11,14,17-18,20H,8-10H2,1-2H3/b12-3-/t11-,14-,17+,18+/m1/s1	sarpagan	IYHCUPNFCQEQJQ-NDFCTVCRSA-N				beilstein	759382;	;formula	C19H22N2
chebi:91028				sodium dehydroepiandrosterone sulfate		Sodium dehydroepiandrosterone-3-sulfate	Prasterone sodium sulfate	Sodium prasterone sulfate	Sodium prasterone sulfate anhydrous	Dehydroepiandrosterone sulfate sodium salt	Dehydroepiandrosterone sulfate sodium	Sodium androst-5-en-17-one-3-beta-yl sulfate	sodium 17-oxoandrost-5-en-3beta-yl sulfate	390.471	GFJWACFSUSFUOG-ZJTJBYBXSA-M	InChI=1S/C19H28O5S.Na/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h3,13-16H,4-11H2,1-2H3,(H,21,22,23);/q;+1/p-1/t13-,14-,15-,16-,18-,19-;/m0./s1	C1[C@@]2([C@@]([C@@]3(C(C[C@@H](OS([O-])(=O)=O)CC3)=C1)C)(CC[C@]4([C@]2(CCC4=O)[H])C)[H])[H].[Na+]	sodium 3beta-hydroxyandrost-5-en-17-one 3-sulfate	Dehydroisoandrosterone sulfate sodium sal	C19H27NaO5S				cas	1099-87-2;	;patent	CN1509719;	;pmid	6453961	19848208	7664601	6211259	1403604;	;formula	C19H27NaO5S;	;reaxys	3898987
chebi:57830				cyanidin 3-O-rutinoside 5-O-beta-D-glucoside betaine		C33H40O20	cyanidin 3-O-rutinoside 5-O-beta-D-glucoside	DFJZNAHUOVEDQB-HWKLKBEVSA-N	756.65870	3-{[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-5-[(2,4-dideoxy-2,4-dimethyl-beta-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)chromenium-7-olate	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C33H40O20/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37)/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1				metacyc	CPD-15002;	;formula	C33H40O20
chebi:111143				1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C34H52N4O6	InChI=1S/C34H52N4O6/c1-23(2)35-34(41)36-28-13-16-31-30(18-28)33(40)38(25(4)22-39)19-24(3)32(43-17-9-8-10-26(5)44-31)21-37(6)20-27-11-14-29(42-7)15-12-27/h11-16,18,23-26,32,39H,8-10,17,19-22H2,1-7H3,(H2,35,36,41)/t24-,25+,26-,32-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	612.801	JCVAFPCEYZSYDX-VUKRRIEASA-N		chebi:24995		lincs	LSM-22586;	;formula	C34H52N4O6
chebi:102185				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		COC1=CC=C(C=C1)CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5	C27H32N2O6	QQFSWHWRRZLIPD-FWSIMYTDSA-N	InChI=1S/C27H32N2O6/c1-33-19-8-5-16(6-9-19)14-28-25(31)13-20-12-22-21-11-18(29-27(32)17-3-2-4-17)7-10-23(21)35-26(22)24(15-30)34-20/h5-11,17,20,22,24,26,30H,2-4,12-15H2,1H3,(H,28,31)(H,29,32)/t20-,22+,24-,26-/m1/s1	480.554				lincs	LSM-13543;	;formula	C27H32N2O6
chebi:75730				carminomycin(1+)		InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/p+1/t9-,13-,15-,16-,21+,26-/m0/s1	carminomycin	C26H28NO10	(1S,3S)-3-acetyl-3,5,10,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-azaniumyl-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside	514.50120	XREUEWVEMYWFFA-CSKJXFQVSA-O	C[C@@H]1O[C@H](C[C@H]([NH3+])[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(C)=O				metacyc	CPD-15734;	;formula	C26H28NO10;	;pmid	8360627
chebi:75407				2,3-dimethyl-6-phytylhydroquinone		InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17,19-22,29-30H,8-16,18H2,1-7H3/b23-17+	DMPBQ	2,3-Dimethyl-5-phytyl-1,4-hydroquinone	SUFZKUBNOVDJRR-HAVVHWLPSA-N	2,3-dimethyl-6-phytylquinol	416.67950	CC(C)CCCC(C)CCCC(C)CCC\\C(C)=C\\Cc1cc(O)c(C)c(C)c1O	2,3-dimethyl-5-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]benzene-1,4-diol	C28H48O2				kegg	C15883;	;pmid	20837525;	;formula	C28H48O2;	;metacyc	DMPBQ
chebi:73236				(+)-cis-isohumulone		InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3/t15-,21+/m0/s1	QARXXMMQVDCYGZ-YCRPNKLZSA-N	362.45990	(4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one	C21H30O5	cis-isohumulone	CC(C)CC(=O)C1=C(O)[C@@](O)([C@@H](CC=C(C)C)C1=O)C(=O)CC=C(C)C		chebi:51689	chebi:3992	chebi:33823	chebi:26878		agr	IND20618913;	;pmid	17624889;	;formula	C21H30O5;	;reaxys	2062912
chebi:50161				motexafin gadolinium		InChI=1S/C48H66N5O10.2C2H4O2.Gd/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40;2*1-2(3)4;/h27-32,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);/q-1;;;+3/p-2/b39-27-,40-28-,41-27-,42-28-,45-31-,46-32-,49-31+,49-43+,50-32+,50-44+;;;	Xcytrin	gadolinium texaphyrin	Gd texaphyrin	Gd-Tex	CCc1c(CC)c2C=C3C(CCCO)=C(C)C4=[N]3[Gd]356(OC(C)=O)(OC(C)=O)[N](=CC7=[N]3C(=Cc1n25)C(CCCO)=C7C)c1cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc1[N]6=C4	(PB-7-11-233'2'4)-bis(acetato-kappaO)(9,10-diethyl-20,21-bis(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)-4,15-dimethyl-8,11-imino-3,6:16,13-dinitrilo-1,18-benzodiazacycloeicosine-5,14-dipropanolato-kappaN(1),kappaN(18),kappaN(23),kappaN(24),kappaN(25))gadolinium	VAZLWPAHMORDGR-WRIGXHCHSA-L	bis(acetato-kappaO){3,3'-[4,5-diethyl-16,17-bis{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.1(3,6).1(8,11).0(14,19)]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene-9,24-diyl-kappa(5)N(13),N(20),N(25),N(26),N(27)]dipropan-1-olato}gadolinium	1148.40338	C52H72GdN5O14	MGd				beilstein	10643305;	;formula	C52H72GdN5O14;	;gmelin	1760576	1458776;	;cas	246252-06-2;	;patent	US2005159401;	;pmid	17112739
chebi:92985				N-(4-methylphenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide		C16H14N2O2S	InChI=1S/C16H14N2O2S/c1-11-6-8-12(9-7-11)17-15(19)10-18-16(20)13-4-2-3-5-14(13)21-18/h2-9H,10H2,1H3,(H,17,19)	CC1=CC=C(C=C1)NC(=O)CN2C(=O)C3=CC=CC=C3S2	PDBRKKNXTWJBKP-UHFFFAOYSA-N	298.361				lincs	LSM-3250;	;formula	C16H14N2O2S
chebi:28610		chebi:661	chebi:19077	chebi:74342		1-O-oleoyl-sn-glycero-3-phosphocholine		LysoPC(18:1(9Z)/0:0)	YAMUFBLWGFFICM-PTGWMXDISA-N	LPC 18:1(9Z)/0:0	LysoPC 18:1(9Z)/0:0	(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	1-Oleoyl-sn-glycero-3-phosphorylcholine	PC(18:1(9Z)/0:0)	1-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	1-(9Z)-octadecenoyl-sn-glycero-3-phosphocholine	1-O-oleoyl-sn-glycero-3-phosphocholine	O(C[C@H](O)COC(CCCCCCC/C=C\\CCCCCCCC)=O)P(OCC[N+](C)(C)C)(=O)[O-]	C26H52NO7P	InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1	1-oleoyl-2-hydroxy-sn-glycero-3-phosphocholine	521.668	1-Oleoylglycerophosphocholine	lysophosphatidylcholine(18:1(9Z)/0:0)	LPC(18:1(9Z)/0:0)	3-Oleoyl-rac-glycerol-1-phosphorylcholine	PC 18:1(9Z)/0:0		chebi:76083		kegg	C03916;	;hmdb	HMDB02815;	;formula	C26H52NO7P	521.668;	;lipid_maps_instance	LMGP01050032;	;cas	3542-29-8;	;reaxys	5780599;	;pmid	25642819
chebi:91755				LSM-1636		CC1=CC2=C(C=C1)N3CCNC4C3=C2CCC4	C15H18N2	226.317	IWVRVEIKCBFZNF-UHFFFAOYSA-N	InChI=1S/C15H18N2/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13/h5-6,9,13,16H,2-4,7-8H2,1H3				lincs	LSM-1636;	;formula	C15H18N2
chebi:104182				1-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine		C20H23F3N2O	COC1=CC=C(C=C1)CN2CCN(CC2)CC3=CC=C(C=C3)C(F)(F)F	364.405	InChI=1S/C20H23F3N2O/c1-26-19-8-4-17(5-9-19)15-25-12-10-24(11-13-25)14-16-2-6-18(7-3-16)20(21,22)23/h2-9H,10-15H2,1H3	QCNHHYSOAAGAKW-UHFFFAOYSA-N				lincs	LSM-15546;	;formula	C20H23F3N2O
chebi:91491				4-(aminomethyl)-N-[1-(octylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-1-cyclohexanecarboxamide		ZBCXDUNUUKRQSV-UHFFFAOYSA-N	InChI=1S/C31H46N4O3/c1-2-3-4-5-6-7-18-34-31(37)29(35-30(36)27-12-8-25(22-32)9-13-27)21-24-10-14-28(15-11-24)38-23-26-16-19-33-20-17-26/h10-11,14-17,19-20,25,27,29H,2-9,12-13,18,21-23,32H2,1H3,(H,34,37)(H,35,36)	522.723	CCCCCCCCNC(=O)C(CC1=CC=C(C=C1)OCC2=CC=NC=C2)NC(=O)C3CCC(CC3)CN	C31H46N4O3				lincs	LSM-1261;	;formula	C31H46N4O3
chebi:79604				17-Methyl-18-norandrosta-4,13(17)-dien-3-one		InChI=1S/C19H26O/c1-12-3-5-16-15(12)7-8-18-17(16)6-4-13-11-14(20)9-10-19(13,18)2/h11,16-18H,3-10H2,1-2H3/t16-,17+,18+,19+/m1/s1	CC1=C2CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC1	C19H26O	270.40910	VBXVNLLGCLHXDG-XWSJACJDSA-N		chebi:35789		kegg	C15085;	;formula	C19H26O
chebi:90248				5-bromo-3-indolyl decanoate		MSQDUIOYSURQKS-UHFFFAOYSA-N	5-bromo-1H-indol-3-yl decanoate	InChI=1S/C18H24BrNO2/c1-2-3-4-5-6-7-8-9-18(21)22-17-13-20-16-11-10-14(19)12-15(16)17/h10-13,20H,2-9H2,1H3	366.293	5-bromo-3-indolyl caprate	N1C=C(C2=C1C=CC(=C2)Br)OC(CCCCCCCCC)=O	C18H24BrNO2	5-bromoindoxyl decanoate		chebi:87658		reaxys	4195226;	;formula	C18H24BrNO2
chebi:127935				[(8R,9R,10S)-6-(benzenesulfonyl)-9-[4-(2-cyclopentylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C28H34N2O3S	OYGJGQMEHJXORO-UPRLRBBYSA-N	C1CCC(C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)S(=O)(=O)C5=CC=CC=C5	InChI=1S/C28H34N2O3S/c31-21-27-28(24-16-14-23(15-17-24)13-12-22-8-4-5-9-22)26-20-29(18-6-7-19-30(26)27)34(32,33)25-10-2-1-3-11-25/h1-3,10-11,14-17,22,26-28,31H,4-9,18-21H2/t26-,27+,28+/m0/s1	478.648				lincs	LSM-39491;	;formula	C28H34N2O3S
chebi:79082				5-methyl-1-naphthoic acid		5-methyl-1-naphthoic acid	InChI=1S/C12H10O2/c1-8-4-2-6-10-9(8)5-3-7-11(10)12(13)14/h2-7H,1H3,(H,13,14)	C12H10O2	5-methylnaphthalene-1-carboxylic acid	VLEZTIKHFUAVRK-UHFFFAOYSA-N	Cc1cccc2c(cccc12)C(O)=O	186.20660		chebi:25483		metacyc	CPD-16514;	;reaxys	2362059;	;formula	C12H10O2;	;pmid	18387946	20735485	15147895	20485749
chebi:38520				azadirachtin I		[H][C@]1(O)OC[C@@]23[C@H](C[C@@H](OC(C)=O)[C@@]4(C)CO[C@@H]([C@@H](O)[C@](C)([C@]12[H])[C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@]2([H])OC=C[C@]12O)[C@]34[H])OC(=O)C(\\C)=C\\C	azadirachtin I	(2aR,3S,4S,4aR,5S,7aS,8S,10R,10aR,10bS)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4,10a-dimethyldecahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-8-yl (2E)-2-methylbut-2-enoate	InChI=1S/C32H42O12/c1-7-14(2)24(35)42-18-11-17(41-15(3)33)27(4)12-39-20-21(27)30(18)13-40-25(36)22(30)28(5,23(20)34)32-19-10-16(29(32,6)44-32)31(37)8-9-38-26(31)43-19/h7-9,16-23,25-26,34,36-37H,10-13H2,1-6H3/b14-7+/t16-,17-,18+,19+,20-,21+,22+,23-,25+,26+,27-,28+,29+,30+,31+,32+/m1/s1	DTVGLMFEPSBEIA-GSWRAVRCSA-N	C32H42O12	618.66868				beilstein	9604745;	;cas	134788-16-2;	;formula	C32H42O12
chebi:101068				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C29H35N3O7	WXIRIDSMDJYJEU-OEZGUAFWSA-N	537.605	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	InChI=1S/C29H35N3O7/c33-16-26-28-22(14-20(38-26)15-27(34)30-8-11-32-9-2-1-3-10-32)21-13-19(5-7-23(21)39-28)31-29(35)18-4-6-24-25(12-18)37-17-36-24/h4-7,12-13,20,22,26,28,33H,1-3,8-11,14-17H2,(H,30,34)(H,31,35)/t20-,22-,26+,28+/m1/s1				lincs	LSM-12440;	;formula	C29H35N3O7
chebi:3360				Cannabinol		C21H26O2	VBGLYOIFKLUMQG-UHFFFAOYSA-N	CCCCCc1cc(O)c-2c(OC(C)(C)c3ccc(C)cc-23)c1	310.431	InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3	Cannabinol				cas	521-35-7;	;kegg	C07580;	;formula	C21H26O2
chebi:102576				2-[(3R,6aR,8R,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		C1C[C@@H]2[C@H](COC[C@@H](CN2)O)O[C@H]1CC(=O)NC3CC4=CC=CC=C4C3	360.448	C20H28N2O4	InChI=1S/C20H28N2O4/c23-16-10-21-18-6-5-17(26-19(18)12-25-11-16)9-20(24)22-15-7-13-3-1-2-4-14(13)8-15/h1-4,15-19,21,23H,5-12H2,(H,22,24)/t16-,17-,18-,19+/m1/s1	VINMFOKKSKWMTO-MKXGPGLRSA-N				lincs	LSM-13923;	;formula	C20H28N2O4
chebi:79365				sulfoglucobrassicin(1-)		JZFQZINWXSEVSO-JZYAIQKZSA-M	527.52400	C16H19N2O12S3	OC[C@H]1O[C@@H](SC(Cc2cn(c3ccccc23)S(O)(=O)=O)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C16H20N2O12S3/c19-7-11-13(20)14(21)15(22)16(29-11)31-12(17-30-33(26,27)28)5-8-6-18(32(23,24)25)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-22H,5,7H2,(H,23,24,25)(H,26,27,28)/p-1/t11-,13-,14+,15-,16+/m1/s1	1-S-[2-(1-sulfo-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose		chebi:24796		formula	C16H19N2O12S3
chebi:3244				butrin		QVCQYYYTMIZOGK-VQBAZXIRSA-N	(2S)-2-[3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl beta-D-glucopyranoside	596.53400	InChI=1S/C27H32O15/c28-8-18-20(32)22(34)24(36)26(41-18)38-11-2-3-12-14(31)7-15(39-16(12)6-11)10-1-4-13(30)17(5-10)40-27-25(37)23(35)21(33)19(9-29)42-27/h1-6,15,18-30,32-37H,7-9H2/t15-,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+/m0/s1	OC[C@H]1O[C@@H](Oc2ccc3C(=O)C[C@H](Oc3c2)c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O	Butin 7,3'-di-O-glucoside	C27H32O15		chebi:72730	chebi:38748		kegg	C09616;	;formula	C27H32O15;	;lipid_maps_instance	LMPK12140065;	;cas	492-13-7;	;pmid	23680157	3725938	20164300;	;knapsack	C00000946;	;reaxys	10320972
chebi:64642				(3R)-3-methyl-D-ornithine(1+)		(2R,3R)-3-methylornithine	C[C@H](CC[NH3+])[C@@H]([NH3+])C([O-])=O	(3R)-3-methyl-D-ornithine	InChI=1S/C6H14N2O2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5-/m1/s1	HYUPFEBCCJWDJX-RFZPGFLSSA-O	(2R,3R)-2,5-diazaniumyl-3-methylpentanoate	C6H15N2O2	(2R,3R)-2,5-diammonio-3-methylpentanoate	147.19550				formula	C6H15N2O2
chebi:36793				(S)-bupropion		239.74086	C13H18ClNO	InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m0/s1	(2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one	SNPPWIUOZRMYNY-VIFPVBQESA-N	C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1		chebi:3219		beilstein	8684198;	;formula	C13H18ClNO
chebi:72846				OxoEDE		oxoeicosadienoic acids	C20H34O3	322.48220	oxoicosadienoic acid	oxoeicosadienoic acid	oxoicosadienoic acids		chebi:15904	chebi:26208	chebi:59644		formula	C20H34O3
chebi:125187				[(2R,4R)-4-(1-benzothiophen-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(1-piperidinyl)methanone		C27H29NO4S	InChI=1S/C27H29NO4S/c29-16-19-8-10-20(11-9-19)17-31-26-15-21(23-18-33-25-7-3-2-6-22(23)25)14-24(32-26)27(30)28-12-4-1-5-13-28/h2-3,6-11,14,18,21,26,29H,1,4-5,12-13,15-17H2/t21-,26+/m0/s1	C1CCN(CC1)C(=O)C2=C[C@@H](C[C@@H](O2)OCC3=CC=C(C=C3)CO)C4=CSC5=CC=CC=C54	463.591	FSNBMYNAIMSTAJ-HFZDXXHNSA-N				lincs	LSM-36653;	;formula	C27H29NO4S
chebi:119842				2-[5-[[2-imino-3-(2-methoxyphenyl)-4-oxo-5-thiazolidinylidene]methyl]-2-furanyl]benzoic acid		COC1=CC=CC=C1N2C(=O)C(=CC3=CC=C(O3)C4=CC=CC=C4C(=O)O)SC2=N	PNFZUCFQPLNPLV-UHFFFAOYSA-N	420.440	C22H16N2O5S	InChI=1S/C22H16N2O5S/c1-28-18-9-5-4-8-16(18)24-20(25)19(30-22(24)23)12-13-10-11-17(29-13)14-6-2-3-7-15(14)21(26)27/h2-12,23H,1H3,(H,26,27)		chebi:51683		lincs	LSM-31286;	;formula	C22H16N2O5S
chebi:103363				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		PLFJTCJSGHSPAZ-ZRIOWSNCSA-N	602.806	InChI=1S/C33H54N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24-,25+,30+/m1/s1	C33H54N4O6	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14707;	;formula	C33H54N4O6
chebi:89606				12(13)Ep-9-KODE		(10E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid	trans-12,13-Epoxy-11-oxo-trans-9-octadecenoate	C(CC1C(/C=C/C(CCCCCCCC(O)=O)=O)O1)CCC	InChI=1S/C18H30O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21)/b14-13+	RCMABBHQYMBYKV-BUHFOSPRSA-N	C18H30O4	trans-12,13-Epoxy-11-oxo-trans-9-octadecenoic acid	310.429		chebi:59644		hmdb	HMDB13623;	;pmid	21359215	7284410;	;formula	C18H30O4
chebi:57801				cyclotriphosphate(3-)		O9P3	236.91590	AZSFNUJOCKMOGB-UHFFFAOYSA-K	InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)/p-3	[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1	1,3,5,2,4,6-trioxatriphosphinane-2,4,6-triolate 2,4,6-trioxide	cyclotriphosphate trianion				gmelin	185242;	;formula	O9P3
chebi:128832				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-methylacetamide		InChI=1S/C20H27F3N2O4/c1-24-19(27)8-16-6-7-17-18(29-16)12-28-11-15(26)10-25(17)9-13-2-4-14(5-3-13)20(21,22)23/h2-5,15-18,26H,6-12H2,1H3,(H,24,27)/t15-,16+,17-,18+/m1/s1	416.435	ASSXVYPZZYSLKB-XDNAFOTISA-N	CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2CC3=CC=C(C=C3)C(F)(F)F)O	C20H27F3N2O4				lincs	LSM-40384;	;formula	C20H27F3N2O4
chebi:106383				N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		MIBYCFWLJSOUAV-WOVHNISZSA-N	564.717	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)C)[C@@H](C)CO	InChI=1S/C27H36N2O7S2/c1-6-7-8-10-22-13-14-27-25(15-22)36-26(20(2)17-29(21(3)19-30)38(27,33)34)18-28(4)37(31,32)24-12-9-11-23(16-24)35-5/h9,11-16,20-21,26,30H,6-7,17-19H2,1-5H3/t20-,21-,26-/m0/s1	C27H36N2O7S2		chebi:35358		lincs	LSM-17742;	;formula	C27H36N2O7S2
chebi:113039				2-(2-fluoro-5-methoxyphenyl)-5-methyl-4-[(4-phenyl-1-piperidinyl)methyl]oxazole		InChI=1S/C23H25FN2O2/c1-16-22(25-23(28-16)20-14-19(27-2)8-9-21(20)24)15-26-12-10-18(11-13-26)17-6-4-3-5-7-17/h3-9,14,18H,10-13,15H2,1-2H3	C23H25FN2O2	CC1=C(N=C(O1)C2=C(C=CC(=C2)OC)F)CN3CCC(CC3)C4=CC=CC=C4	PKERYBJUABFQEJ-UHFFFAOYSA-N	380.456				lincs	LSM-24449;	;formula	C23H25FN2O2
chebi:82441				Dibenzo[h,rst]pentaphene		C28H16	LMNAZSSKDBUVFA-UHFFFAOYSA-N	InChI=1S/C28H16/c1-3-9-19-17(7-1)15-25-21-11-5-6-12-22(21)26-16-18-8-2-4-10-20(18)24-14-13-23(19)27(25)28(24)26/h1-16H	c1ccc2c(c1)cc1c3ccccc3c3cc4ccccc4c4ccc2c1c34	352.42660				cas	192-47-2;	;kegg	C19392;	;formula	C28H16
chebi:87189				woodstain scarlet		PEAGNRWWSMMRPZ-UHFFFAOYSA-L	C.I. Acid Red 73	disodium 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonate	[Na+].[Na+].Oc1ccc2cc(cc(c2c1N=Nc1ccc(cc1)N=Nc1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O	C22H14N4Na2O7S2	556.47900	InChI=1S/C22H16N4O7S2.2Na/c27-19-11-6-14-12-18(34(28,29)30)13-20(35(31,32)33)21(14)22(19)26-25-17-9-7-16(8-10-17)24-23-15-4-2-1-3-5-15;;/h1-13,27H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2	crocein scarlet 3B	crocein scarlet MOO	C.I. Acid Red 73, disodium salt	C.I. 27290	brilliant crocein MOO	acid red 73				cas	5413-75-2;	;reaxys	8032521;	;formula	C22H14N4Na2O7S2;	;pmid	19773116	90405
chebi:112309				N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide		InChI=1S/C23H27N3O3/c27-22(11-15-26-20-8-3-4-9-21(20)29-17-23(26)28)24-12-5-13-25-14-10-18-6-1-2-7-19(18)16-25/h1-4,6-9H,5,10-17H2,(H,24,27)	C1CN(CC2=CC=CC=C21)CCCNC(=O)CCN3C(=O)COC4=CC=CC=C43	C23H27N3O3	PZDKYNYLZQONQS-UHFFFAOYSA-N	393.480				lincs	LSM-23721;	;formula	C23H27N3O3
chebi:94738				2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-3H-purine-6-thione		C10H13N5O4S	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=S)N	299.308	OTDJAMXESTUWLO-UUOKFMHZSA-N	InChI=1S/C10H13N5O4S/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)/t3-,5-,6-,9-/m1/s1		chebi:26394		lincs	LSM-5832;	;formula	C10H13N5O4S
chebi:111698				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1-methyl-4-imidazolesulfonamide		C20H29N5O5S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CNC)[C@H](C)CO	InChI=1S/C20H29N5O5S/c1-13-9-25(14(2)11-26)20(27)15-6-5-7-16(19(15)30-17(13)8-21-3)23-31(28,29)18-10-24(4)12-22-18/h5-7,10,12-14,17,21,23,26H,8-9,11H2,1-4H3/t13-,14-,17-/m1/s1	451.542	KOTZITAVGRXIOH-CKEIUWERSA-N		chebi:35358		lincs	LSM-23112;	;formula	C20H29N5O5S
chebi:108600				5-phenylpenta-2,4-dienoic acid		C11H10O2	174.196	C1=CC=C(C=C1)C=CC=CC(=O)O	InChI=1S/C11H10O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-9H,(H,12,13)	FEIQOMCWGDNMHM-UHFFFAOYSA-N				lincs	LSM-19985;	;formula	C11H10O2
chebi:61887				N-acetylglycinate		N-acetylglycinate	InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)/p-1	N-acetylglycinate(1-)	116.09530	N-acetylglycine	acetamidoacetate	aceturate	C4H6NO3	OKJIRPAQVSHGFK-UHFFFAOYSA-M	acetylaminoacetate	CC(=O)NCC([O-])=O	N-acetylglycinate anion		chebi:57670		reaxys	3904277;	;formula	C4H6NO3;	;pmid	15188038
chebi:121636				2-(4-methoxyphenyl)-5-(2-phenylethylamino)-4-oxazolecarbonitrile		COC1=CC=C(C=C1)C2=NC(=C(O2)NCCC3=CC=CC=C3)C#N	InChI=1S/C19H17N3O2/c1-23-16-9-7-15(8-10-16)18-22-17(13-20)19(24-18)21-12-11-14-5-3-2-4-6-14/h2-10,21H,11-12H2,1H3	C19H17N3O2	XDDJZSAWXWLKSU-UHFFFAOYSA-N	319.358				lincs	LSM-33079;	;formula	C19H17N3O2
chebi:87376				chromoxane cyanin R		C23H15Na3O9S	solochrome cyanin R	eriochrome cyanin R	InChI=1S/C23H18O9S.3Na/c1-11-7-13(9-16(20(11)24)22(26)27)19(15-5-3-4-6-18(15)33(30,31)32)14-8-12(2)21(25)17(10-14)23(28)29;;;/h3-10,24H,1-2H3,(H,26,27)(H,28,29)(H,30,31,32);;;/q;3*+1/p-3/b19-14+;;;	[Na+].[Na+].[Na+].CC1=C\\C(C=C(C([O-])=O)C1=O)=C(\\c1cc(C)c(O)c(c1)C([O-])=O)c1ccccc1S([O-])(=O)=O	536.39400	mordant blue 3	Chrome Cyanine R	C.I. 43820	trisodium 5-[(3-carboxylato-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfonatophenyl)methyl]-2-hydroxy-3-methylbenzoate	FFUMCSDSJNSMQH-HEXQVDJKSA-K	alizarol cyanin R	C.I. Mordant Blue 3				cas	3564-18-9;	;reaxys	3873874;	;formula	C23H15Na3O9S;	;pmid	80845	4142136
chebi:120747				4-[bis(2-methylpropyl)sulfamoyl]-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide		InChI=1S/C24H30N4O5S/c1-16(2)14-28(15-17(3)4)34(30,31)21-11-9-18(10-12-21)22(29)25-24-27-26-23(33-24)19-7-6-8-20(13-19)32-5/h6-13,16-17H,14-15H2,1-5H3,(H,25,27,29)	486.586	CC(C)CN(CC(C)C)S(=O)(=O)C1=CC=C(C=C1)C(=O)NC2=NN=C(O2)C3=CC(=CC=C3)OC	C24H30N4O5S	BHZUADXFFCJVJD-UHFFFAOYSA-N		chebi:35358		lincs	LSM-32189;	;formula	C24H30N4O5S
chebi:37271				trans-2-tetradecenoic acid		(2E)-tetradec-2-enoic acid	trans-2-Tetradecensaeure	acide trans-2-tetradecenoique	IBYFOBGPNPINBU-OUKQBFOZSA-N	trans-tetradec-2-enoic acid	14:1, n-12 trans	1-tridecenylcarboxylic acid	CCCCCCCCCCC\\C=C\\C(O)=O	(E)-tetradec-2-enoic acid	trans-2-tetradecenoic acid	C14H26O2	C14:1, n-12 trans	InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16)/b13-12+	(E)-2-tetradecenoic acid	acido trans-2-tetradecenoico	226.35504		chebi:61366		pmid	4557429;	;beilstein	1935500;	;reaxys	1935500;	;formula	C14H26O2;	;lipid_maps_instance	LMFA01030047
chebi:108107				4-chloro-3-ethoxy-N-(4-ethylphenyl)benzenesulfonamide		NWUSWVQVPQQPCB-UHFFFAOYSA-N	C16H18ClNO3S	339.839	InChI=1S/C16H18ClNO3S/c1-3-12-5-7-13(8-6-12)18-22(19,20)14-9-10-15(17)16(11-14)21-4-2/h5-11,18H,3-4H2,1-2H3	CCC1=CC=C(C=C1)NS(=O)(=O)C2=CC(=C(C=C2)Cl)OCC		chebi:35358		lincs	LSM-19484;	;formula	C16H18ClNO3S
chebi:85750				triacylglycerol 56:6		TAG(56:6)	907.4376	C59H102O6	TG(56:6)	[*]C(=O)OCC(COC([*])=O)OC([*])=O		chebi:17855		formula	C59H102O6
chebi:26440				pyrimidine nucleoside		N-D-Ribosylpyrimidine	pyrimidine nucleosides		chebi:33838		kegg	C03169;	;formula	
chebi:48342				trans-1-acetyl-4-(4-\{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy\}phenyl)piperazine		trans-ketoconazole	1-acetyl-4-(4-{[rel-(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine		chebi:48339		beilstein	10742023	4303080
chebi:9308				Succinyl proline		C9H13NO5	Succinyl-L-proline	215.204	Succinyl proline	NEBOPDYAXPDYHQ-LURJTMIESA-N	InChI=1S/C9H13NO5/c11-7(3-4-8(12)13)10-5-1-2-6(10)9(14)15/h6H,1-5H2,(H,12,13)(H,14,15)/t6-/m0/s1	OC(=O)CCC(=O)N1CCC[C@H]1C(O)=O		chebi:51569		cas	63250-32-8;	;kegg	C11711;	;formula	C9H13NO5
chebi:70562				(-)-(4S,5S,10R,20R)-12,18-dihydroxyabieta-8,11,13-trien-20-aldehyde18,20-methyl acetal		InChI=1S/C21H30O3/c1-13(2)15-10-14-6-7-18-20(3)8-5-9-21(18,16(14)11-17(15)22)19(23-4)24-12-20/h10-11,13,18-19,22H,5-9,12H2,1-4H3/t18-,19+,20+,21-/m0/s1	UBQQOJDZHPQINO-BQJUDKOJSA-N	CO[C@@H]1OC[C@@]2(C)CCC[C@]11[C@H]2CCc2cc(C(C)C)c(O)cc12	C21H30O3	(20R)-20-methoxy-19,20-epoxyabieta-8,11,13-trien-12-ol	330.46110		chebi:37407		reaxys	21097465;	;formula	C21H30O3;	;pmid	20961093
chebi:6068				Isouvaretin		C23H22O5	378.419	COc1c(Cc2ccccc2O)c(O)cc(O)c1C(=O)CCc1ccccc1	Isouvaretin	InChI=1S/C23H22O5/c1-28-23-17(13-16-9-5-6-10-18(16)24)20(26)14-21(27)22(23)19(25)12-11-15-7-3-2-4-8-15/h2-10,14,24,26-27H,11-13H2,1H3	1-(4,6-Dihydroxy-3-((2-hydroxyphenyl)methyl)-2-methoxyphenyl)-3-phenyl-1-propanone	WKYGVDYQMIWYES-UHFFFAOYSA-N				cas	61463-03-4;	;kegg	C09759;	;knapsack	C00000974;	;formula	C23H22O5
chebi:31206				ammonium chloride		Cl.H4N	Ammonium chloride	ammonium chloride	ClH4N	Ammoniumchlorid	NLXLAEXVIDQMFP-UHFFFAOYSA-N	azanium chloride	[Cl-].[H][N+]([H])([H])[H]	53.49120	InChI=1S/ClH.H3N/h1H;1H3	NH4Cl	[NH4]Cl				wikipedia	Ammonium_Chloride;	;cas	12125-02-9;	;kegg	D01139	C12538;	;gmelin	10120;	;formula	Cl.H4N	ClH4N
chebi:119728				1-[[(4S,5R)-8-(2-cyclopentylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@H](C)CO	CROBQSVNIOLQSN-VKIDHGPPSA-N	C29H35F2N3O5S	InChI=1S/C29H35F2N3O5S/c1-19-16-34(20(2)18-35)40(37,38)28-13-10-22(9-8-21-6-4-5-7-21)14-26(28)39-27(19)17-33(3)29(36)32-25-15-23(30)11-12-24(25)31/h10-15,19-21,27,35H,4-7,16-18H2,1-3H3,(H,32,36)/t19-,20+,27-/m0/s1	575.669				lincs	LSM-31172;	;formula	C29H35F2N3O5S
chebi:47793				(E)-phenylacetaldoxime		O\\N=C\\Cc1ccccc1	InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7+	(E)-phenylacetaldoxime	(1E)-phenylethanal oxime	135.16320	(1E)-phenylacetaldehyde oxime	C8H9NO	CXISHLWVCSLKOJ-VQHVLOKHSA-N		chebi:47791		beilstein	2612538;	;formula	C8H9NO
chebi:111185				2-(2,4-dichloro-6-methylphenoxy)-N-(2-furanylmethyl)acetamide		LLZGEIHNFCBNLX-UHFFFAOYSA-N	314.164	CC1=CC(=CC(=C1OCC(=O)NCC2=CC=CO2)Cl)Cl	InChI=1S/C14H13Cl2NO3/c1-9-5-10(15)6-12(16)14(9)20-8-13(18)17-7-11-3-2-4-19-11/h2-6H,7-8H2,1H3,(H,17,18)	C14H13Cl2NO3		chebi:23697		lincs	LSM-22641;	;formula	C14H13Cl2NO3
chebi:99409				LSM-10788		InChI=1S/C27H33F3N2O4/c1-18-14-32(19(2)16-33)26(35)23-11-7-6-10-22(23)21-9-5-4-8-20(21)17-36-24(18)15-31(3)25(34)12-13-27(28,29)30/h4-11,18-19,24,33H,12-17H2,1-3H3/t18-,19-,24+/m0/s1	VGVIGMMHZQAXDN-AXHZCLLHSA-N	C27H33F3N2O4	506.558	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CO		chebi:29348		lincs	LSM-10788;	;formula	C27H33F3N2O4
chebi:40753		chebi:40747	chebi:33834		9-anthrol		9-anthranol	194.22860	9-hydroxyanthracene	anthranol	9-anthrol	AUKRYONWZHRJRE-UHFFFAOYSA-N	C14H10O	9-anthracenol	Oc1c2ccccc2cc2ccccc12	anthracen-9-ol	InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15H		chebi:37088		cas	529-86-2;	;beilstein	1869416;	;pdbechem	ANF;	;gmelin	185412;	;formula	194.22860	C14H10O
chebi:100568				LSM-11942		531.644	WYYHNXRAZIWUBG-QLVXXPONSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@H](C)CO	InChI=1S/C31H37N3O5/c1-21-17-34(22(2)19-35)30(36)28-15-8-7-14-27(28)26-13-6-5-10-23(26)20-39-29(21)18-33(3)31(37)32-24-11-9-12-25(16-24)38-4/h5-16,21-22,29,35H,17-20H2,1-4H3,(H,32,37)/t21-,22-,29+/m1/s1	C31H37N3O5				lincs	LSM-11942;	;formula	C31H37N3O5
chebi:35173		chebi:19536	chebi:11557	chebi:19532	chebi:17238	chebi:11555	chebi:1063		2-dehydro-3-deoxy-L-arabinonate		3-deoxy-L-pent-2-ulosonate	C5H7O5	OC[C@H](O)CC(=O)C([O-])=O	2-dehydro-3-deoxy-L-arabinonate	UQIGQRSJIKIPKZ-GSVOUGTGSA-M	147.10608	(4R)-4,5-dihydroxy-2-oxopentanoate	InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m1/s1		chebi:24961		formula	C5H7O5
chebi:113808				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CNC)[C@H](C)CO	InChI=1S/C28H34N4O4/c1-18-16-32(19(2)17-33)27(34)14-21-13-22(11-12-25(21)36-26(18)15-29-3)30-28(35)31-24-10-6-8-20-7-4-5-9-23(20)24/h4-13,18-19,26,29,33H,14-17H2,1-3H3,(H2,30,31,35)/t18-,19+,26+/m0/s1	KOOMWTSRVMNQAA-GNBJCERTSA-N	490.595	C28H34N4O4				lincs	LSM-25240;	;formula	C28H34N4O4
chebi:104771				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		589.746	XHZKQAVNDGMQPU-DHMIZTNRSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C	InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h6-8,12-15,17,21-23,28,34H,9-11,16,18-20H2,1-5H3,(H,31,35)/t21-,22-,23+,28+/m1/s1	C30H43N3O7S		chebi:24995		lincs	LSM-16134;	;formula	C30H43N3O7S
chebi:16792		chebi:7829	chebi:44633	chebi:25744	chebi:14711		oxidized Photinus luciferin		JJVOROULKOMTKG-UHFFFAOYSA-N	250.29892	InChI=1S/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2	Oc1ccc2nc(sc2c1)C1=NC(=O)CS1	oxidized Photinus luciferin	Oxidized Photinus luciferin	C10H6N2O2S2	2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4(5H)-one		chebi:17165		beilstein	919274;	;drugbank	DB08326;	;kegg	C03797;	;formula	C10H6N2O2S2
chebi:40275				(5-\{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl\}-2H-1,2,3-triazol-4-yl)methanol		C24H25N7O	(5-{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl}-2H-1,2,3-triazol-4-yl)methanol	[H]OC([H])([H])c1nn([H])nc1-c1c([H])c([H])c2c(nn([H])c2c1[H])-c1c([H])c2c([H])c(c([H])c([H])c2n1[H])C([H])([H])N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	FNWHPLLNMLOZTL-UHFFFAOYSA-N	(5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL	427.50188	InChI=1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)				pdbechem	710;	;formula	C24H25N7O
chebi:69862				ajugaciliatin C		(12S,2'''S)-6alpha,19-diacetoxy-18-chloro-4alpha-hydroxy-12-(2-methylbutanoyloxy)-1beta-tigloyloxy-neo-clerod-13-en-15,16-olide	C34H49ClO11	FSGBQFACPORIQG-FKSBINAYSA-N	669.19900	(1R,4R,4aR,5S,7R,8S,8aR)-5-(acetyloxy)-4a-[(acetyloxy)methyl]-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-8-[(2S)-2-{[(2S)-2-methylbutanoyl]oxy}-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]decahydronaphthalen-1-yl (2E)-2-methylbut-2-enoate	CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]2(O)CCl)OC(=O)C(\\C)=C\\C)C1=CC(=O)OC1	InChI=1S/C34H49ClO11/c1-9-19(3)30(39)45-25-11-12-33(41,17-35)34(18-43-22(6)36)27(44-23(7)37)13-21(5)32(8,29(25)34)15-26(24-14-28(38)42-16-24)46-31(40)20(4)10-2/h9,14,20-21,25-27,29,41H,10-13,15-18H2,1-8H3/b19-9+/t20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1		chebi:50523	chebi:49193	chebi:47622	chebi:26878		reaxys	21728548;	;formula	C34H49ClO11;	;pmid	21682262
chebi:52476				sodium phenolate		InChI=1S/C6H6O.Na/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1	Sodium phenate	C6H5NaO	NESLWCLHZZISNB-UHFFFAOYSA-M	Sodium phenoxide	116.09310	[Na+].[O-]c1ccccc1	Sodium carbolate	sodium phenolate		chebi:50526		cas	139-02-6;	;beilstein	3597300;	;kegg	D05455;	;formula	C6H5NaO
chebi:69287				sodium(E)-((1R,4aS,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-1-(2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl)decahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate		InChI=1S/C25H38O6S.Na/c1-23(2)11-5-12-25(4)20(23)10-13-24(3)19(8-6-17-14-22(26)30-15-17)18(7-9-21(24)25)16-31-32(27,28)29;/h14,16,19-21H,5-13,15H2,1-4H3,(H,27,28,29);/q;+1/p-1/b18-16+;/t19-,20-,21-,24+,25-;/m0./s1	488.61200	NNXRQZJLAXDULG-NAVIIXIYSA-M	C25H37NaO6S	[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=CC(=O)OC4)\\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\\OS([O-])(=O)=O				pmid	21827183;	;formula	C25H37NaO6S
chebi:65231				1-acyl-2-alkyl-sn-glycero-3-phosphoethanolamine		2-alkyl-1-acyl-sn-glycero-3-phosphoethanolamine	NCCOP(O)(=O)OC[C@@H](COC([*])=O)O[*]	C6H12NO7PR2	1-acyl-2-alkyl-sn-glycero-3-phosphoethanolamines	2-alkyl-1-acyl-sn-glycero-3-phosphoethanolamines		chebi:68520		formula	C6H12NO7PR2
chebi:27410		chebi:21800	chebi:7358		N-methyl-6-pyridone-3-carboxamide		Cn1cc(ccc1=O)C(N)=O	C7H8N2O2	N-methyl-2-pyridone-5-carboxamide	N'-Methyl-2-pyridone-5-carboxamide	1-Methyl-5-carboxylamide-2-pyridone	JLQSXXWTCJPCBC-UHFFFAOYSA-N	InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)	1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide	3-Pyridinecarboxamide, 1,6-dihydro-1-methyl-6-oxo-	152.15060	N(1)-methyl-2-pyridone-5-carboxamide		chebi:25529		kegg	C05842;	;hmdb	HMDB04193;	;formula	C7H8N2O2;	;cas	701-44-0;	;pmid	20073472	10694697	20853461	16029944	12694300	15663182	13211649	17190852;	;reaxys	124385
chebi:51968				DY-677		InChI=1S/C43H48N2O12S3.2Na/c1-29-28-42(2,3)45(21-11-23-59(51,52)53)37-27-39-34(26-33(29)37)31(24-38(57-39)30-12-6-5-7-13-30)14-8-15-40-43(4,19-9-16-41(46)47)35-25-32(60(54,55)56)17-18-36(35)44(40)20-10-22-58(48,49)50;;/h5-8,12-15,17-18,24-28H,9-11,16,19-23H2,1-4H3,(H3-,46,47,48,49,50,51,52,53,54,55,56);;/q;2*+1/p-2	[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O	925.00600	RTIKQAMRCSZEHP-UHFFFAOYSA-L	disodium 3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-2-{3-[6,8,8-trimethyl-2-phenyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}indoline-5-sulfonate	C43H46N2Na2O12S3				formula	C43H46N2Na2O12S3
chebi:100186				(3S,6aS,8R,10aS)-3-hydroxy-8-[2-[2-(1-methyl-4-imidazolyl)ethylamino]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		539.548	InChI=1S/C25H32F3N5O5/c1-32-11-18(30-15-32)8-9-29-23(35)10-20-6-7-21-22(38-20)14-37-13-19(34)12-33(21)24(36)31-17-4-2-16(3-5-17)25(26,27)28/h2-5,11,15,19-22,34H,6-10,12-14H2,1H3,(H,29,35)(H,31,36)/t19-,20+,21-,22+/m0/s1	TWGHTEGHSVIJBR-LNRXMEIDSA-N	CN1C=C(N=C1)CCNC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)NC4=CC=C(C=C4)C(F)(F)F)O	C25H32F3N5O5				lincs	LSM-11563;	;formula	C25H32F3N5O5
chebi:114487				6-(2-furanyl)-3-(2-pyridinylmethylthio)-[1,2,4]triazolo[4,3-b]pyridazine		309.347	C15H11N5OS	InChI=1S/C15H11N5OS/c1-2-8-16-11(4-1)10-22-15-18-17-14-7-6-12(19-20(14)15)13-5-3-9-21-13/h1-9H,10H2	KPOMJXQJKJLSIZ-UHFFFAOYSA-N	C1=CC=NC(=C1)CSC2=NN=C3N2N=C(C=C3)C4=CC=CO4				lincs	LSM-25948;	;formula	C15H11N5OS
chebi:64695				pyripyropene A		583.62620	[H][C@@]12C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(oc(=O)c4[C@H](O)[C@]3([H])[C@@]1(C)CC[C@H](OC(C)=O)[C@@]2(C)COC(C)=O)-c1cccnc1	(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-(acetoxymethyl)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,6-diyl diacetate	C31H37NO10	InChI=1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22-,23+,24+,26+,27-,29+,30+,31-/m1/s1	PMMQOFWSZRQWEV-RVTXXDJVSA-N				cas	147444-03-9;	;patent	US2012015410	EP2319923	WO2011093185	KR20110038678	WO2010010955;	;pmid	18955816	8626247	22098352	21224862	21393580	19571395	22228366	8150710;	;formula	C31H37NO10;	;reaxys	7240649
chebi:8729				Quinoline-3-carboxamides		NC(=O)c1cn(-c2ccc(F)cc2)c2cc(ccc2c1=O)-c1ccncc1	InChI=1S/C21H14FN3O2/c22-15-2-4-16(5-3-15)25-12-18(21(23)27)20(26)17-6-1-14(11-19(17)25)13-7-9-24-10-8-13/h1-12H,(H2,23,27)	359.354	Quinoline-3-carboxamides	ACBLGRAOCIXXAL-UHFFFAOYSA-N	C21H14FN3O2				kegg	C11694;	;formula	C21H14FN3O2
chebi:112158				7-(4-quinazolinyloxymethyl)-5-thiazolo[3,2-a]pyrimidinone		YTXIFHZCLNEEHO-UHFFFAOYSA-N	InChI=1S/C15H10N4O2S/c20-13-7-10(18-15-19(13)5-6-22-15)8-21-14-11-3-1-2-4-12(11)16-9-17-14/h1-7,9H,8H2	C15H10N4O2S	C1=CC=C2C(=C1)C(=NC=N2)OCC3=CC(=O)N4C=CSC4=N3	310.332				lincs	LSM-23570;	;formula	C15H10N4O2S
chebi:93377				4-fluorobenzoic acid 4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		C1=CC=C(C(=C1)C2=NN=C(O2)SCC#CCOC(=O)C3=CC=C(C=C3)F)F	BJOXBYBYELAOKF-UHFFFAOYSA-N	C19H12F2N2O3S	386.374	InChI=1S/C19H12F2N2O3S/c20-14-9-7-13(8-10-14)18(24)25-11-3-4-12-27-19-23-22-17(26-19)15-5-1-2-6-16(15)21/h1-2,5-10H,11-12H2		chebi:36054		lincs	LSM-3758;	;formula	C19H12F2N2O3S
chebi:16768		chebi:25440	chebi:14626	chebi:7040		mycothiol		Mycothiol	1-O-(2-[N-acetyl-L-cysteinyl]amido-2-deoxy-alpha-D-glucopyranosyl)-D-myo-inositol	1-O-(2'-[N-acetyl-L-cysteinyl]amido-2'-deoxy-alpha-D-glucopyranosyl)-D-myo-inositol	(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside	1-O-[2-(N-acetyl-L-cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-inositol	486.49238	AcCys-GlcN-Ins	1D-1-O-[2-(N-acetyl-L-cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-myo-inositol	mycothiol	MSH	1-O-{2-[(N-acetyl-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranosyl}-1D-myo-inositol	InChI=1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1	CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	1-O-[2-[[(2R)-2-(acetylamino)-3-mercapto-1-oxopropyl]amino]-2-deoxy-alpha-D-glucopyranosyl]-D-myo-inositol	MQBCDKMPXVYCGO-FQBKTPCVSA-N	1-O-[2-(N(2)-acetyl-L-cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-1D-myo-inositol	C17H30N2O12S	1-D-myo-inositol-2-(N-acetyl-L-cysteinyl)amino-2-deoxy-alpha-D-glucopyranoside		chebi:37449	chebi:29256		wikipedia	Mycothiol;	;beilstein	9308053;	;kegg	G11174	C06717;	;formula	C17H30N2O12S;	;cas	192126-76-4;	;metacyc	CPD1G-2;	;pmid	22992771	9804803	17428791	16768	19505149	14594852	21919472	12809551	11929223	18772286	17644601	23615850	23428102;	;reaxys	9308053
chebi:111882				2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		455.548	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C	QTTOBGDGRJHAMA-QZMQVMSPSA-N	C25H33N3O5	InChI=1S/C25H33N3O5/c1-16-13-26-17(2)15-33-22-12-18(27-24(29)19-8-6-7-9-21(19)31-4)10-11-20(22)25(30)28(3)14-23(16)32-5/h6-12,16-17,23,26H,13-15H2,1-5H3,(H,27,29)/t16-,17-,23+/m1/s1		chebi:24995		lincs	LSM-23295;	;formula	C25H33N3O5
chebi:117686				1-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C30H50N4O5	546.743	NMRMJZSCUHLPQY-DHMIZTNRSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CC3	InChI=1S/C30H50N4O5/c1-20(2)31-30(37)32-25-12-13-27-26(15-25)29(36)34(22(4)19-35)16-21(3)28(18-33(6)17-24-10-11-24)38-14-8-7-9-23(5)39-27/h12-13,15,20-24,28,35H,7-11,14,16-19H2,1-6H3,(H2,31,32,37)/t21-,22-,23+,28+/m1/s1		chebi:24995		lincs	LSM-29135;	;formula	C30H50N4O5
chebi:68093				lapidilectine B		[H][C@@]12C[C@@]34CC[C@@]11N(C(=O)OC)c5ccccc5[C@@]1(CCN3CC=C4)OC2=O	366.41040	InChI=1S/C21H22N2O4/c1-26-18(25)23-16-6-3-2-5-14(16)21-10-12-22-11-4-7-19(22)8-9-20(21,23)15(13-19)17(24)27-21/h2-7,15H,8-13H2,1H3/t15-,19+,20+,21+/m0/s1	GLOIILVAVSJIEX-LWILDLIXSA-N	C21H22N2O4	Methyl (1R,9R,12R,21R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.0[1,9].0[2,7].0[9,21].0[12,16]]docosa-2,4,6,13-tetraene-8-carboxylate		chebi:46867		pmid	21428274;	;formula	C21H22N2O4
chebi:101485				2-[(2S,4aR,12aS)-8-[[(3-methoxyanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-phenylethyl)acetamide		InChI=1S/C32H36N4O6/c1-36-27-13-12-25(19-30(37)33-16-15-21-7-4-3-5-8-21)42-29(27)20-41-28-14-11-23(18-26(28)31(36)38)35-32(39)34-22-9-6-10-24(17-22)40-2/h3-11,14,17-18,25,27,29H,12-13,15-16,19-20H2,1-2H3,(H,33,37)(H2,34,35,39)/t25-,27+,29+/m0/s1	572.653	UEIQSFPBDLFQGU-BOSLPAGOSA-N	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC(=CC=C4)OC)CC(=O)NCCC5=CC=CC=C5	C32H36N4O6				lincs	LSM-12848;	;formula	C32H36N4O6
chebi:63620				rasagiline		(1R)-N-propargylindan-1-amine	RUOKEQAAGRXIBM-GFCCVEGCSA-N	(R)-indan-1-yl-prop-2-ynyl-amine	171.23830	(R)-N-2-Propynyl-1-indanamine	InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1	C12H13N	rasagiline	C#CCN[C@@H]1CCc2ccccc12	(1R)-N-(prop-2-yn-1-yl)indan-1-amine	RAS		chebi:32863	chebi:73477		wikipedia	Rasagiline;	;kegg	D08469;	;formula	C12H13N;	;cas	136236-51-6;	;drugbank	DB01367;	;pmid	21482191	21946113	21971007	21895884	21819487	21864207	20577110	21971006	21628600	21878836	21500280	21671840	22065207	21953831	22045282;	;reaxys	9194207
chebi:87462				propamidine		propamidinum	4,4'-[propane-1,3-diylbis(oxy)]di(benzene-1-carboximidamide)	C17H20N4O2	propamidine	WTFXJFJYEJZMFO-UHFFFAOYSA-N	4,4'-(Trimethylenedioxy)dibenzamidine	propamidina	NC(=N)c1ccc(OCCCOc2ccc(cc2)C(N)=N)cc1	4,4'-(1,3-Propanediylbis(oxy))bis-benzenecarboximidamide	312.36630	InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)		chebi:35618	chebi:46774		wikipedia	Propamidine;	;pdbechem	TNT;	;kegg	D07205;	;formula	C17H20N4O2;	;cas	104-32-5;	;pmid	26101555
chebi:72926				cardiolipin 78:15(2-)		CL 78:15	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	1517.9639	C87H138O17P2		chebi:62237		pmid	18373617	18454555	16449763	18703489;	;formula	C87H138O17P2
chebi:14973				pyrazole		Pyrazol	C3H4N2	pyrazole				wikipedia	Pyrazole;	;pmid	24816008;	;formula	C3H4N2
chebi:124903				N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		544.684	YTYKLMHRHBYYNG-WZOHSFFVSA-N	C29H44N4O6	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	InChI=1S/C29H44N4O6/c1-19-16-33(20(2)18-34)28(36)23-10-7-11-24(31-27(35)21-12-14-38-15-13-21)26(23)39-25(19)17-32(3)29(37)30-22-8-5-4-6-9-22/h7,10-11,19-22,25,34H,4-6,8-9,12-18H2,1-3H3,(H,30,37)(H,31,35)/t19-,20+,25+/m0/s1				lincs	LSM-36345;	;formula	C29H44N4O6
chebi:34734				Eburicoic acid		CC(C)C(=C)CCC([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(O)=O	C31H50O3	Eburicoic acid	470.728	UGMQOYZVOPASJF-VVYMVFNCSA-N	InChI=1S/C31H50O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h19,21-22,25-26,32H,3,9-18H2,1-2,4-8H3,(H,33,34)/t21?,22-,25+,26+,29-,30-,31+/m1/s1				cas	560-66-7;	;kegg	C14495;	;knapsack	C00023799;	;formula	C31H50O3
chebi:48021				peptide nucleic acid		peptide nucleic acid	peptide nucleic acids	PNA		chebi:33696		
chebi:113878				2-(dimethylamino)-N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		C24H37N3O5S	BYBGYSIHVXXZCT-JQVVWYNYSA-N	479.635	InChI=1S/C24H37N3O5S/c1-7-8-9-10-20-11-12-23-21(13-20)32-22(15-26(6)24(29)16-25(4)5)18(2)14-27(19(3)17-28)33(23,30)31/h11-13,18-19,22,28H,7-8,14-17H2,1-6H3/t18-,19+,22-/m0/s1	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)CN(C)C)C)[C@H](C)CO				lincs	LSM-25310;	;formula	C24H37N3O5S
chebi:35038				tris(2-butoxyethyl) phosphate		Phosphoric acid, tri-(2-butoxyethyl) ester	Tri(2-butoxyethyl) phosphate	Tris(2-butoxyethyl) phosphate	Phosphoric acid, tris(2-butoxyethyl) ester	Tris(butoxyethyl)phosphate	C18H39O7P	InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3	tris(2-butoxyethyl) phosphate	TBEP	WTLBZVNBAKMVDP-UHFFFAOYSA-N	CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC	398.47182				cas	78-51-3;	;kegg	C14446;	;formula	C18H39O7P;	;beilstein	1716010;	;pmid	24729049	24685621;	;reaxys	1716010
chebi:133520				N-acetyl-L-alaninate		O=C([O-])[C@@H](NC(=O)C)C	InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/p-1/t3-/m0/s1	(2S)-2-acetamidopropanoate	N-acetylalaninate	C5H8NO3	130.122	KTHDTJVBEPMMGL-VKHMYHEASA-M		chebi:59874	chebi:35757		reaxys	4131390;	;formula	C5H8NO3
chebi:20604				5-methyl-L-arginine		188.22750	InChI=1S/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/t4?,5-/m0/s1	CC(CC[C@H](N)C(O)=O)NC(N)=N	C7H16N4O2	AATIXZODJZMQQA-AKGZTFGVSA-N		chebi:83822		formula	C7H16N4O2
chebi:92104				N-methyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide		LGEWUERWVXZIPP-UHFFFAOYSA-N	273.331	C15H19N3O2	InChI=1S/C15H19N3O2/c1-10(2)11-4-6-12(7-5-11)15-17-14(20-18-15)9-8-13(19)16-3/h4-7,10H,8-9H2,1-3H3,(H,16,19)	CC(C)C1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)NC				lincs	LSM-2103;	;formula	C15H19N3O2
chebi:72636				2-phenoxybenzoic acid		214.21670	o-phenoxybenzoic aci	2-PhOC6H4CO2H	C13H10O3	diphenyl ether 2-carboxylic acid	OC(=O)c1ccccc1Oc1ccccc1	o-carboxydiphenyl ether	ortho-phenoxybenzoic acid	2-PhOC6H4COOH	2-phenoxybenzoic acid	2-carboxydiphenyl ether	InChI=1S/C13H10O3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15)	2-carboxybiphenyl ether	PKRSYEPBQPFNRB-UHFFFAOYSA-N		chebi:72633		cas	2243-42-7;	;pmid	12376120	9300857;	;formula	C13H10O3;	;reaxys	978452
chebi:129619				1-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		CUCZIJHOBJDKMN-DRSNIGMVSA-N	440.536	InChI=1S/C24H32N4O4/c1-16-13-28(17(2)15-29)23(30)20-12-19(10-11-21(20)32-22(16)14-27(3)4)26-24(31)25-18-8-6-5-7-9-18/h5-12,16-17,22,29H,13-15H2,1-4H3,(H2,25,26,31)/t16-,17-,22-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)C)[C@H](C)CO	C24H32N4O4				lincs	LSM-41170;	;formula	C24H32N4O4
chebi:68441				1-methyluric acid		182.13680	QFDRTQONISXGJA-UHFFFAOYSA-N	1-methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione	InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)	Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O	C6H6N4O3				kegg	C16359;	;hmdb	HMDB03099;	;formula	C6H6N4O3;	;cas	708-79-2;	;metacyc	CPD-14119;	;pmid	15537072	22770225;	;reaxys	195190
chebi:121260				N-[4-(2-methyl-4-thiazolyl)phenyl]benzamide		CC1=NC(=CS1)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3	294.373	C17H14N2OS	InChI=1S/C17H14N2OS/c1-12-18-16(11-21-12)13-7-9-15(10-8-13)19-17(20)14-5-3-2-4-6-14/h2-11H,1H3,(H,19,20)	JNGXZFTYKGXDPW-UHFFFAOYSA-N		chebi:22702		lincs	LSM-32703;	;formula	C17H14N2OS
chebi:118438				2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid		InChI=1S/C12H20N2O5/c1-7(2)13-12(18)14-9-4-3-8(5-11(16)17)19-10(9)6-15/h3-4,7-10,15H,5-6H2,1-2H3,(H,16,17)(H2,13,14,18)/t8-,9+,10+/m0/s1	272.298	CC(C)NC(=O)N[C@@H]1C=C[C@H](O[C@@H]1CO)CC(=O)O	C12H20N2O5	YHTHTGTWYCQHDQ-IVZWLZJFSA-N				lincs	LSM-29887;	;formula	C12H20N2O5
chebi:120806				3-[1-(2-furanylmethyl)-5-phenyl-2-pyrrolyl]propanoic acid		InChI=1S/C18H17NO3/c20-18(21)11-9-15-8-10-17(14-5-2-1-3-6-14)19(15)13-16-7-4-12-22-16/h1-8,10,12H,9,11,13H2,(H,20,21)	295.333	NRHNQLUJFCODBK-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=CC=C(N2CC3=CC=CO3)CCC(=O)O	C18H17NO3				lincs	LSM-32249;	;formula	C18H17NO3
chebi:79506				6beta,17-Dimethyl-5alpha-androstane-3beta,17beta-diol		C21H36O2	InChI=1S/C21H36O2/c1-13-11-15-16(19(2)8-5-14(22)12-18(13)19)6-9-20(3)17(15)7-10-21(20,4)23/h13-18,22-23H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18-,19-,20+,21+/m1/s1	320.50930	C[C@@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@H]12	JGPUZUZZOULXJW-AVFZXLMHSA-N				kegg	C14982;	;formula	C21H36O2
chebi:86367				2-methylerythritol		136.14640	C[C@@](O)(CO)[C@@H](O)CO	HGVJFBSSLICXEM-CRCLSJGQSA-N	InChI=1S/C5H12O4/c1-5(9,3-7)4(8)2-6/h4,6-9H,2-3H2,1H3/t4-,5+/m0/s1	C5H12O4	(2R,3S)-2-methylbutane-1,2,3,4-tetrol		chebi:33729		hmdb	HMDB11659;	;pmid	24023812;	;formula	C5H12O4
chebi:114069				N-[[(2R,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide		InChI=1S/C27H40N4O4/c1-19-15-31(20(2)18-32)27(34)23-13-22(12-8-11-21-9-6-7-10-21)14-28-26(23)35-24(19)16-30(5)25(33)17-29(3)4/h13-14,19-21,24,32H,6-7,9-11,15-18H2,1-5H3/t19-,20-,24-/m0/s1	IGZSDNHYZBOXGY-SKPFHBQLSA-N	C27H40N4O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO	484.632				lincs	LSM-25501;	;formula	C27H40N4O4
chebi:132883				11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoic acid		C30H49N3O10S	L-gamma-glutamyl-S-[(6S,7R,8E,10S,12Z,15Z)-19-carboxy-6,10-dihydroxynonadeca-8,12,15-trien-7-yl]-L-cysteinylglycine	InChI=1S/C30H49N3O10S/c1-2-3-9-13-24(35)25(17-15-21(34)12-10-7-5-4-6-8-11-14-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-16-22(31)30(42)43/h4,6-7,10,15,17,21-25,34-35H,2-3,5,8-9,11-14,16,18-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b6-4-,10-7-,17-15+/t21-,22-,23-,24-,25+/m0/s1	643.791	11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-eicosatrienoic acid	JHBHHPKTNQAMGQ-MHUJEVIJSA-N	C(CCCC)[C@@H]([C@@H](\\C=C\\[C@H](C/C=C\\C/C=C\\CCCC(O)=O)O)SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O)O				pmid	21046276;	;formula	C30H49N3O10S;	;reaxys	22075247
chebi:97198				(2S,3S,3aR,9bR)-1-acetyl-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C21H22FN3O4	JQQHJAYFWCMULB-QPAVJXABSA-N	CC(=O)N1[C@@H]2[C@@H](CN3C2=CC=CC3=O)[C@@H]([C@H]1C(=O)NCC4=CC=CC=C4F)CO	InChI=1S/C21H22FN3O4/c1-12(27)25-19-14(10-24-17(19)7-4-8-18(24)28)15(11-26)20(25)21(29)23-9-13-5-2-3-6-16(13)22/h2-8,14-15,19-20,26H,9-11H2,1H3,(H,23,29)/t14-,15-,19+,20-/m0/s1	399.416		chebi:22475		lincs	LSM-8577;	;formula	C21H22FN3O4
chebi:112377				N2-(5-phenyl-1H-pyrazol-3-yl)benzene-1,2-diamine		250.299	C15H14N4	C1=CC=C(C=C1)C2=CC(=NN2)NC3=CC=CC=C3N	InChI=1S/C15H14N4/c16-12-8-4-5-9-13(12)17-15-10-14(18-19-15)11-6-2-1-3-7-11/h1-10H,16H2,(H2,17,18,19)	UMKOVSRCLBSSTA-UHFFFAOYSA-N				lincs	LSM-23789;	;formula	C15H14N4
chebi:106658				N-[(4S,7R,8R)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C25H37N3O5/c1-6-23(29)26-19-10-11-21-20(12-19)25(31)27(4)14-22(32-5)16(2)13-28(17(3)15-33-21)24(30)18-8-7-9-18/h10-12,16-18,22H,6-9,13-15H2,1-5H3,(H,26,29)/t16-,17+,22+/m1/s1	459.579	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C	FTTNYZAODGCOSV-JLHGSKIFSA-N	C25H37N3O5		chebi:24995		lincs	LSM-18016;	;formula	C25H37N3O5
chebi:93752				(2S)-N1-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-2-thiazolyl]pyrrolidine-1,2-dicarboxamide		C19H22F3N5O2S	STUWGJZDJHPWGZ-LBPRGKRZSA-N	441.472	InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1	CC1=C(SC(=N1)NC(=O)N2CCC[C@H]2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F				lincs	LSM-4256;	;formula	C19H22F3N5O2S
chebi:102801				4-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]benzenesulfonamide		486.580	C1C[C@H]([C@H](O[C@@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	InChI=1S/C21H27FN2O6S2/c22-17-6-9-19(10-7-17)32(28,29)24-20-11-8-18(30-21(20)14-25)12-13-23-31(26,27)15-16-4-2-1-3-5-16/h1-7,9-10,18,20-21,23-25H,8,11-15H2/t18-,20+,21+/m0/s1	C21H27FN2O6S2	ZTKNNPSVJPUDLJ-CEWLAPEOSA-N				lincs	LSM-14147;	;formula	C21H27FN2O6S2
chebi:68552				p-methylhippuric acid		NRSCPTLHWVWLLH-UHFFFAOYSA-N	193.19920	N-(4-methylbenzoyl)glycine	InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)	4-Methylhippuric acid	Cc1ccc(cc1)C(=O)NCC(O)=O	C10H11NO3		chebi:16180		cas	27115-50-0;	;hmdb	HMDB13292;	;reaxys	2104083;	;formula	C10H11NO3;	;pmid	22770225
chebi:59578				alpha-D-Galp-(1->6)-D-Galp		C12H22O11	alpha-D-galactosyl-(1->6)-D-galactose	InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11?,12+/m1/s1	OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	alpha-D-Gal-(1->6)-D-Gal	alpha-D-galactopyranosyl-(1->6)-D-galactopyranose	342.29650	6-O-alpha-D-galactopyranosyl-D-galactopyranose	alpha-Gal-(1-6)-Gal	DLRVVLDZNNYCBX-BQYJSGCXSA-N				beilstein	1292779;	;pmid	1719024;	;formula	C12H22O11
chebi:97251				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		ZTXXWNNQGVNFQF-YDIMBITNSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=N3)C	InChI=1S/C27H36N4O5/c1-6-9-25(32)29-20-11-12-23-21(14-20)26(33)30(4)16-24(35-5)18(2)15-31(19(3)17-36-23)27(34)22-10-7-8-13-28-22/h7-8,10-14,18-19,24H,6,9,15-17H2,1-5H3,(H,29,32)/t18-,19+,24-/m1/s1	496.600	C27H36N4O5		chebi:24995		lincs	LSM-8630;	;formula	C27H36N4O5
chebi:124307				3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[[(4-methoxyanilino)-oxomethyl]amino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C31H36FN5O6	593.647	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	InChI=1S/C31H36FN5O6/c1-19-16-37(20(2)18-38)29(39)26-15-24(34-30(40)33-22-9-12-25(42-4)13-10-22)11-14-27(26)43-28(19)17-36(3)31(41)35-23-7-5-21(32)6-8-23/h5-15,19-20,28,38H,16-18H2,1-4H3,(H,35,41)(H2,33,34,40)/t19-,20-,28-/m1/s1	VBBZVYJQWSZGED-NCXSOUSFSA-N				lincs	LSM-35749;	;formula	C31H36FN5O6
chebi:93027				N-(4-bromo-2-pyridinyl)-4-[(1-methyl-2-oxo-4-quinolinyl)oxy]butanamide		CN1C2=CC=CC=C2C(=CC1=O)OCCCC(=O)NC3=NC=CC(=C3)Br	VXYGCMZXSXTMOF-UHFFFAOYSA-N	InChI=1S/C19H18BrN3O3/c1-23-15-6-3-2-5-14(15)16(12-19(23)25)26-10-4-7-18(24)22-17-11-13(20)8-9-21-17/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,21,22,24)	416.269	C19H18BrN3O3				lincs	LSM-3302;	;formula	C19H18BrN3O3
chebi:86557				methyl 4-(acetyloxy)-3-methoxybenzoate		C11H12O5	224.210	methyl 4-(acetyloxy)-3-methoxybenzoate	CC(=O)OC=1C=CC(=CC1OC)C(=O)OC	InChI=1S/C11H12O5/c1-7(12)16-9-5-4-8(11(13)15-3)6-10(9)14-2/h4-6H,1-3H3	BHQRCCUOSHDJQC-UHFFFAOYSA-N	4-(acetyloxy)-3-methoxybenzoic acid methyl ester		chebi:47622	chebi:36054	chebi:25235		reaxys	2464785;	;formula	C11H12O5
chebi:69625				Hypocrellol D		516.75230	[H][C@@]1(CC[C@@H](OC1)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)C3=C([C@H](O)C[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@]1([H])CC3	InChI=1S/C32H52O5/c1-19(33)37-25-14-15-30(6)24(28(25,2)3)11-10-22-27(30)23(34)17-32(8)21(13-16-31(22,32)7)20-9-12-26(36-18-20)29(4,5)35/h20-21,23-26,34-35H,9-18H2,1-8H3/t20-,21+,23+,24-,25-,26+,30-,31-,32+/m0/s1	C32H52O5	FGFAOYBESHLCOZ-ITVSTCJBSA-N				pmid	21995505;	;formula	C32H52O5
chebi:94864				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		GQBJBCNAEKUCKM-SWYRRKHMSA-N	InChI=1S/C29H34N4O4/c1-20-16-33(21(2)19-34)29(36)24-10-7-11-25(31-28(35)23-12-14-30-15-13-23)27(24)37-26(20)18-32(3)17-22-8-5-4-6-9-22/h4-15,20-21,26,34H,16-19H2,1-3H3,(H,31,35)/t20-,21+,26+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO	502.606	C29H34N4O4		chebi:25529		lincs	LSM-6083;	;formula	C29H34N4O4
chebi:111421				4-[(4-acetyl-2-methoxyphenyl)methoxy]-3-methoxybenzoic acid [1-(carbamoylamino)-1-oxopropan-2-yl] ester		C22H24N2O8	444.435	InChI=1S/C22H24N2O8/c1-12(25)14-5-6-16(18(9-14)29-3)11-31-17-8-7-15(10-19(17)30-4)21(27)32-13(2)20(26)24-22(23)28/h5-10,13H,11H2,1-4H3,(H3,23,24,26,28)	CC(C(=O)NC(=O)N)OC(=O)C1=CC(=C(C=C1)OCC2=C(C=C(C=C2)C(=O)C)OC)OC	NQOXPGXXTGKKGE-UHFFFAOYSA-N		chebi:76224		lincs	LSM-22877;	;formula	C22H24N2O8
chebi:121862				2-[(5-amino-1-phenacyl-1,2,4-triazol-3-yl)thio]-N-(3-cyano-4,5-dimethyl-2-thiophenyl)acetamide		PWUPOYJGWCHPDB-UHFFFAOYSA-N	InChI=1S/C19H18N6O2S2/c1-11-12(2)29-17(14(11)8-20)22-16(27)10-28-19-23-18(21)25(24-19)9-15(26)13-6-4-3-5-7-13/h3-7H,9-10H2,1-2H3,(H,22,27)(H2,21,23,24)	C19H18N6O2S2	426.518	CC1=C(SC(=C1C#N)NC(=O)CSC2=NN(C(=N2)N)CC(=O)C3=CC=CC=C3)C		chebi:76224		lincs	LSM-33305;	;formula	C19H18N6O2S2
chebi:116154				1-[1-(4-methoxyphenyl)-2,5-dimethyl-3-pyrrolyl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone		UESVFZUIBJDQDX-UHFFFAOYSA-N	InChI=1S/C21H21N3O5/c1-13-5-10-20(21(22-13)24(26)27)29-12-19(25)18-11-14(2)23(15(18)3)16-6-8-17(28-4)9-7-16/h5-11H,12H2,1-4H3	395.409	C21H21N3O5	CC1=NC(=C(C=C1)OCC(=O)C2=C(N(C(=C2)C)C3=CC=C(C=C3)OC)C)[N+](=O)[O-]				lincs	LSM-27610;	;formula	C21H21N3O5
chebi:79498				3-Methoxy-16-methylestra-1,3,5(10)-triene-16beta,17beta-diol 17-acetate		AQYZEWWPIBKYCF-BTOHRNCKSA-N	InChI=1S/C22H30O4/c1-13(23)26-20-21(2)10-9-17-16-8-6-15(25-4)11-14(16)5-7-18(17)19(21)12-22(20,3)24/h6,8,11,17-20,24H,5,7,9-10,12H2,1-4H3/t17-,18-,19+,20-,21+,22+/m1/s1	358.47120	COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](C[C@](C)(O)[C@@H]4OC(C)=O)[C@@H]3CCc2c1	C22H30O4				kegg	C14974;	;formula	C22H30O4
chebi:18155		chebi:18884	chebi:499	chebi:49559		(S)-1,2-didecanoylglycerol		(2S)-3-hydroxypropane-1,2-diyl didecanoate	sn-1,2-didecanoylglycerol	1,2-didecanoyl-sn-glycerol	1,2-Didecanoylglycerol	InChI=1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m0/s1	CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC	C23H44O5	1,2-di-O-decanoylglycerol	400.59246	1,2-Didecanoyl-sn-glycerol	GNSDEDOVXZDMKM-NRFANRHFSA-N		chebi:11152	chebi:17815		beilstein	1715874;	;cas	60514-49-0;	;kegg	C03199;	;formula	C23H44O5
chebi:6418				Leucyl-leucine		244.331	C12H24N2O3	Leucyl-leucine	LCPYQJIKPJDLLB-UHFFFAOYSA-N	InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)	CC(C)CC(N)C(=O)NC(CC(C)C)C(O)=O		chebi:16670		cas	2883-36-5;	;kegg	C11332;	;formula	C12H24N2O3
chebi:112425				3-(1-piperidinyl)-1-(4-propan-2-yloxyphenyl)-1-propanone		C17H25NO2	InChI=1S/C17H25NO2/c1-14(2)20-16-8-6-15(7-9-16)17(19)10-13-18-11-4-3-5-12-18/h6-9,14H,3-5,10-13H2,1-2H3	ZHTPWMDZZZQREU-UHFFFAOYSA-N	CC(C)OC1=CC=C(C=C1)C(=O)CCN2CCCCC2	275.387		chebi:76224		lincs	LSM-23837;	;formula	C17H25NO2
chebi:122549				2-methoxy-N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C	C26H35N3O5	InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-12-11-19(13-21(23)26(31)29(4)15-24(17)33-6)27-25(30)20-9-7-8-10-22(20)32-5/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18+,24+/m0/s1	IASRPSUKVFSJOB-HOOSLVGPSA-N	469.574		chebi:24995		lincs	LSM-33992;	;formula	C26H35N3O5
chebi:98404				N-[(1R,3R,4aS,9aR)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide		WARQVQDGSWZACN-RWSUSOHTSA-N	C23H30N2O5	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5CC5	InChI=1S/C23H30N2O5/c26-12-20-23-18(9-16(29-20)10-21(27)24-11-14-3-4-14)17-8-15(5-6-19(17)30-23)25-22(28)7-13-1-2-13/h5-6,8,13-14,16,18,20,23,26H,1-4,7,9-12H2,(H,24,27)(H,25,28)/t16-,18+,20-,23-/m1/s1	414.496				lincs	LSM-9783;	;formula	C23H30N2O5
chebi:70059				Landomycinone		338.31090	(6R)-1,6,8,11-Tetrahydroxy-3-methyl-5,6-dihydro-7,12-tetraphenedion	C19H14O6	InChI=1S/C19H14O6/c1-7-4-8-6-12(23)16-17(13(8)11(22)5-7)19(25)15-10(21)3-2-9(20)14(15)18(16)24/h2-5,12,20-23H,6H2,1H3/t12-/m1/s1	DMGKSWBAQZKXEJ-GFCCVEGCSA-N	Cc1cc(O)c2c(C[C@@H](O)C3=C2C(=O)c2c(O)ccc(O)c2C3=O)c1		chebi:22580		chemspider	26387866;	;pmid	21188999;	;formula	C19H14O6
chebi:101825				(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		AGIZNZOEGDEWTD-GPJMPKJXSA-N	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)F)C(=O)N(C)C	509.638	InChI=1S/C28H32FN3O3S/c1-28(2,3)36(35)32-17-21-16-23(27(34)31(4)5)30-26(25(21)24(32)13-14-33)20-8-6-7-19(15-20)18-9-11-22(29)12-10-18/h6-12,15-16,24,33H,13-14,17H2,1-5H3/t24-,36-/m1/s1	C28H32FN3O3S				lincs	LSM-13187;	;formula	C28H32FN3O3S
chebi:102155				1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CN=CC=C3)C)OC)C	C27H39N5O4	497.631	InChI=1S/C27H39N5O4/c1-6-11-29-27(34)30-22-9-10-23-24(13-22)36-18-20(3)32(16-21-8-7-12-28-14-21)15-19(2)25(35-5)17-31(4)26(23)33/h7-10,12-14,19-20,25H,6,11,15-18H2,1-5H3,(H2,29,30,34)/t19-,20+,25-/m1/s1	CHKBOEGZXMMFCS-OHUGHZGNSA-N		chebi:24995		lincs	LSM-13514;	;formula	C27H39N5O4
chebi:85150				(9Z)-12-hydroxyoctadec-9-enoate		InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/p-1/b12-9-	(9Z)-12-hydroxyoctadec-9-enoate	C18H33O3	12-hydroxy-(9Z)-octadecenoate	CCCCCCC(O)C\\C=C/CCCCCCCC([O-])=O	WBHHMMIMDMUBKC-XFXZXTDPSA-M	12-hydroxyoleate	297.45340		chebi:131870	chebi:57560		pmid	12574510;	;formula	C18H33O3
chebi:81111				Pseudoprotodioscin		MDCUMTGKKLOMCW-XNVNDPJESA-N	C51H82O21	C[C@H](CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1031.18420	InChI=1S/C51H82O21/c1-20(19-64-46-40(60)39(59)36(56)31(17-52)69-46)7-10-29-21(2)33-30(68-29)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)67-49-45(72-48-42(62)38(58)35(55)23(4)66-48)43(63)44(32(18-53)70-49)71-47-41(61)37(57)34(54)22(3)65-47/h8,20,22-23,25-28,30-49,52-63H,7,9-19H2,1-6H3/t20-,22+,23+,25+,26-,27+,28+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+/m1/s1				kegg	C17469;	;formula	C51H82O21
chebi:34015				(S)-5-Deoxyindenestrol		InChI=1S/C18H18O/c1-3-15-17-7-5-4-6-16(17)12(2)18(15)13-8-10-14(19)11-9-13/h4-12,19H,3H2,1-2H3/t12-/m0/s1	CCC1=C([C@@H](C)c2ccccc12)c1ccc(O)cc1	C18H18O	CFWDRXXJJXLZOZ-LBPRGKRZSA-N	(S)-5-Deoxyindenestrol	250.336		chebi:37910		kegg	C14544;	;formula	C18H18O
chebi:103499				N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		ULMVXXWMSACXHE-UGCAPWQASA-N	InChI=1S/C27H43N5O6S/c1-19-14-32(20(2)17-33)27(34)23-13-22(29-39(35,36)26-16-31(6)18-28-26)10-11-24(23)38-21(3)9-7-8-12-37-25(19)15-30(4)5/h10-11,13,16,18-21,25,29,33H,7-9,12,14-15,17H2,1-6H3/t19-,20+,21-,25+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C	C27H43N5O6S	565.727		chebi:24995		lincs	LSM-14843;	;formula	C27H43N5O6S
chebi:79135				oscr#12		C[C@@H]1O[C@@H](OCCCCCC(O)=O)[C@H](O)C[C@H]1O	6-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]hexanoic acid	262.29950	6-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-hexanoic acid	InChI=1S/C12H22O6/c1-8-9(13)7-10(14)12(18-8)17-6-4-2-3-5-11(15)16/h8-10,12-14H,2-7H2,1H3,(H,15,16)/t8-,9+,10+,12+/m0/s1	OEQPWGGFCAQFGJ-BTQIBKBOSA-N	C12H22O6		chebi:25384		cas	1355681-93-4;	;smid	oscr%2312;	;pmid	22239548;	;formula	C12H22O6;	;reaxys	22233386
chebi:27509		chebi:23241	chebi:622763	chebi:3704		cinchonine		C19H22N2O	(+)-cinchonine	294.39080	(9S)-cinchonan-9-ol	KMPWYEUPVWOPIM-QAMTZSDWSA-N	D-cinchonine	(8R,9S)-cinchonine	cinchonine	[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccccc12	Cinchonine	InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1	(S)-quinolin-4-yl-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol	(9S)-Cinchonan-9-ol		chebi:115155		cas	118-10-5;	;beilstein	89689;	;kegg	D07153	C06528;	;formula	C19H22N2O	294.39080
chebi:87624				beta-D-GlcpNAc-(1->4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)]-alpha-D-Manp-(1->3)]-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		InChI=1S/C117H191N9O85/c1-28(141)118-55-37(150)10-115(112(177)178,206-92(55)64(156)40(153)13-127)209-95-68(160)44(17-131)186-107(80(95)172)199-85-48(21-135)190-103(61(74(85)166)124-34(7)147)197-89-52(25-139)193-106(78(170)77(89)169)183-27-54-91(203-101-59(122-32(5)145)71(163)67(159)43(16-130)185-101)98(83(175)110(195-54)202-88-50(23-137)189-102(60(73(88)165)123-33(6)146)196-84-47(20-134)184-100(176)58(72(84)164)121-31(4)144)204-111-99(205-105-63(126-36(9)149)76(168)87(51(24-138)192-105)201-109-82(174)97(70(162)46(19-133)188-109)211-117(114(181)182)12-39(152)57(120-30(3)143)94(208-117)66(158)42(155)15-129)79(171)90(53(26-140)194-111)198-104-62(125-35(8)148)75(167)86(49(22-136)191-104)200-108-81(173)96(69(161)45(18-132)187-108)210-116(113(179)180)11-38(151)56(119-29(2)142)93(207-116)65(157)41(154)14-128/h37-111,127-140,150-176H,10-27H2,1-9H3,(H,118,141)(H,119,142)(H,120,143)(H,121,144)(H,122,145)(H,123,146)(H,124,147)(H,125,148)(H,126,149)(H,177,178)(H,179,180)(H,181,182)/t37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78-,79-,80+,81+,82+,83-,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95-,96-,97-,98+,99-,100+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111+,115-,116-,117-/m0/s1	Neu5Aca2-3Galb1-4GlcNAcb1-4Mana1-6(GlcNAcb1-4)(Neu5Aca2-3Galb1-4GlcNAcb1-4(Neu5Aca2-3Galb1-4GlcNAcb1-2)Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@]7(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@]7(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannosyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-{N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl-(1->3)}-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	3083.77770	beta-D-GlcNAc-(1->4)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->4)]-alpha-D-Man-(1->3)]-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-alpha-D-mannopyranosyl-(1->3)]-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	C117H191N9O85	LPASMFIYEXJAEL-KBUJVNOSSA-N				pmid	25568069;	;formula	C117H191N9O85
chebi:121278				N-(4-methoxyphenyl)carbamic acid [(1-tert-butyl-3,5-dimethyl-4-pyrazolyl)methylideneamino] ester		CC1=C(C(=NN1C(C)(C)C)C)C=NOC(=O)NC2=CC=C(C=C2)OC	YLMACGWFMBYHMC-UHFFFAOYSA-N	C18H24N4O3	344.409	InChI=1S/C18H24N4O3/c1-12-16(13(2)22(21-12)18(3,4)5)11-19-25-17(23)20-14-7-9-15(24-6)10-8-14/h7-11H,1-6H3,(H,20,23)		chebi:51683		lincs	LSM-32721;	;formula	C18H24N4O3
chebi:90010				N-[(13Z)-3-hydroxydocos-13-enoyl]sphingosine-1-phosphocholine		(2S,3R,4E)-3-hydroxy-2-{[(13Z)-3-hydroxydocos-13-enoyl]amino}octadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	C(CCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\\C=C\\CCCCCCCCCCCCC)O)O)CCC/C=C\\CCCCCCCC	C45H89N2O7P	ZUSFLIGNJFDBRL-FYGIKZFGSA-N	N-[(13Z)-3-hydroxydocos-13-enoyl]sphing-4-enine-1-phosphocholine	801.173	SM(d18:1/22:1(13Z)(OH))	hydroxysphingomyeline C22:1	InChI=1S/C45H89N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-42(48)40-45(50)46-43(41-54-55(51,52)53-39-38-47(3,4)5)44(49)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h20-21,35,37,42-44,48-49H,6-19,22-34,36,38-41H2,1-5H3,(H-,46,50,51,52)/b21-20-,37-35+/t42?,43-,44+/m0/s1	C22:1-OH Sphingomyelin		chebi:85599		wikipedia	Sphingomyelin;	;hmdb	HMDB13466;	;pmid	24023812	22546835;	;formula	C45H89N2O7P
chebi:87281				3-methylthiopropyl acetate		148.22300	InChI=1S/C6H12O2S/c1-6(7)8-4-3-5-9-2/h3-5H2,1-2H3	3-(methylsulfanyl)propyl acetate	CSCCCOC(C)=O	LPZQTNIAYMRVMF-UHFFFAOYSA-N	C6H12O2S		chebi:47622	chebi:86315		pmid	17431610;	;formula	C6H12O2S
chebi:120086				3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3-oxanyl]benzamide		C1C[C@H]([C@H](O[C@H]1CC(=O)NC2=NC=CS2)CO)NC(=O)C3=CC(=CC=C3)F	C18H20FN3O4S	UAJBNBJNFNTHPJ-RBSFLKMASA-N	InChI=1S/C18H20FN3O4S/c19-12-3-1-2-11(8-12)17(25)21-14-5-4-13(26-15(14)10-23)9-16(24)22-18-20-6-7-27-18/h1-3,6-8,13-15,23H,4-5,9-10H2,(H,21,25)(H,20,22,24)/t13-,14-,15-/m1/s1	393.434				lincs	LSM-31529;	;formula	C18H20FN3O4S
chebi:74911				methyl N-acetylvalinate		COC(=O)C(NC(C)=O)C(C)C	Ac-Val-OMe	N-acetylvaline methyl ester	173.20960	KCHNPFJMSOGXIT-UHFFFAOYSA-N	C8H15NO3	methyl N-acetylvalinate	InChI=1S/C8H15NO3/c1-5(2)7(8(11)12-4)9-6(3)10/h5,7H,1-4H3,(H,9,10)				reaxys	1864924;	;formula	C8H15NO3
chebi:100315				1-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-phenoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-3-propan-2-ylurea		491.602	CC(C)NC(=O)NCC[C@@H]1CC[C@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3	InChI=1S/C24H33N3O6S/c1-17(2)26-24(29)25-15-14-20-10-13-22(23(16-28)33-20)27-34(30,31)21-11-8-19(9-12-21)32-18-6-4-3-5-7-18/h3-9,11-12,17,20,22-23,27-28H,10,13-16H2,1-2H3,(H2,25,26,29)/t20-,22+,23+/m0/s1	URVFCIGKBRHLNA-MDNUFGMLSA-N	C24H33N3O6S		chebi:35618		lincs	LSM-11690;	;formula	C24H33N3O6S
chebi:96140				(2S)-2-[(4S,5R)-8-(3-fluorophenyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C24H33FN2O4S/c1-5-11-26(4)15-23-17(2)14-27(18(3)16-28)32(29,30)24-10-9-20(13-22(24)31-23)19-7-6-8-21(25)12-19/h6-10,12-13,17-18,23,28H,5,11,14-16H2,1-4H3/t17-,18-,23-/m0/s1	C24H33FN2O4S	CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC(=CC=C3)F)[C@@H](C)CO)C	BJNIKYIOOVPCTN-BSRJHKFKSA-N	464.595				lincs	LSM-7519;	;formula	C24H33FN2O4S
chebi:85753				triacylglycerol 58:9		triacylglycerol(58:9)	929.4431	TAG(58:9)	TG(58:9)	[*]C(=O)OCC(COC([*])=O)OC([*])=O	C61H100O6		chebi:17855		formula	C61H100O6
chebi:117968				1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6R)-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		JOZKTRAUEBYZEE-HLIPFELVSA-N	InChI=1S/C21H30N6O5/c1-26(2)10-15-11-27(25-24-15)8-7-16-4-5-17(20(12-28)32-16)23-21(29)22-14-3-6-18-19(9-14)31-13-30-18/h3,6,9,11,16-17,20,28H,4-5,7-8,10,12-13H2,1-2H3,(H2,22,23,29)/t16-,17-,20+/m1/s1	C21H30N6O5	CN(C)CC1=CN(N=N1)CC[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	446.501				lincs	LSM-29417;	;formula	C21H30N6O5
chebi:62127				3-O-[(2E)-2-methylicos-2-enoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose		3-O-[(2E)-2-methylicos-2-enoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose	CCCCCCCCCCCCCCCCC\\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC	OFHDXPZDJZUGHW-QFMDKXFESA-N	3-O-[(2E)-2-methyleicos-2-enoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose	3-O-[(2E)-2-methylicos-2-enoyl]-2-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside	967.29400	InChI=1S/C49H90O16S/c1-4-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-33-37(3)47(56)63-44-42(54)39(36-51)61-49(64-48-45(65-66(57,58)59)43(55)41(53)38(35-50)60-48)46(44)62-40(52)34-32-30-28-26-24-21-17-15-13-11-9-7-5-2/h33,38-39,41-46,48-51,53-55H,4-32,34-36H2,1-3H3,(H,57,58,59)/b37-33+/t38-,39-,41-,42-,43+,44+,45-,46-,48-,49-/m1/s1	C49H90O16S		chebi:26829		pmid	19454700;	;formula	C49H90O16S
chebi:110776				1-[(5R,6S,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C24H38N4O6	InChI=1S/C24H38N4O6/c1-15(2)25-24(31)26-18-8-9-19-20(10-18)34-13-17(4)28(22(29)14-32-6)11-16(3)21(33-7)12-27(5)23(19)30/h8-10,15-17,21H,11-14H2,1-7H3,(H2,25,26,31)/t16-,17+,21-/m0/s1	478.583	HLZNZOORYNMGAS-FVJLSDCUSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC		chebi:24995		lincs	LSM-22220;	;formula	C24H38N4O6
chebi:131077				N-ethyl-3-fluoro-N-[[(2R,3R,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]benzamide		IEPBIIJIEGXQRE-TUNNFDKTSA-N	398.471	CCC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(CC)C(=O)C3=CC(=CC=C3)F	C23H27FN2O3	InChI=1S/C23H27FN2O3/c1-3-21(28)26-19(22(20(26)15-27)16-9-6-5-7-10-16)14-25(4-2)23(29)17-11-8-12-18(24)13-17/h5-13,19-20,22,27H,3-4,14-15H2,1-2H3/t19-,20+,22+/m0/s1				lincs	LSM-42625;	;formula	C23H27FN2O3
chebi:131387				iron(3+) sulfate hydrate		iron(3+) sulfate--water (1/1)	iron(3+) sulfate monohydrate	iron(III) sulfate hydrate	[Fe+3].[Fe+3].S(=O)([O-])(=O)[O-].S(=O)([O-])(=O)[O-].S(=O)([O-])(=O)[O-].O	VXWSFRMTBJZULV-UHFFFAOYSA-H	ferric sulfate monohydrate	Fe2H2O13S3	iron(III) sulfate monohydrate	Ferric trisulfate monohydrate	417.897	InChI=1S/2Fe.3H2O4S.H2O/c;;3*1-5(2,3)4;/h;;3*(H2,1,2,3,4);1H2/q2*+3;;;;/p-6	ferric sulfate hydrate				cas	43059-01-4;	;wikipedia	Iron(III)_sulfate;	;formula	Fe2H2O13S3
chebi:73838				D-Ala-Leu		202.25080	aL	D-Ala-L-Leu	CC(C)C[C@H](NC(=O)[C@@H](C)N)C(O)=O	InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7+/m1/s1	D-alanyl-L-leucine	RDIKFPRVLJLMER-RQJHMYQMSA-N	C9H18N2O3	D-alanylleucine		chebi:46761		reaxys	8111682;	;formula	C9H18N2O3
chebi:119836				6-[2-(3-methoxyphenyl)ethenyl]-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one		InChI=1S/C20H16N4O2/c1-26-16-9-5-6-14(12-16)10-11-18-22-19-17(20(25)23-18)13-21-24(19)15-7-3-2-4-8-15/h2-13,21H,1H3	OMCNCAAXFRRTJV-UHFFFAOYSA-N	C20H16N4O2	COC1=CC=CC(=C1)C=CC2=NC(=O)C3=CNN(C3=N2)C4=CC=CC=C4	344.367				lincs	LSM-31280;	;formula	C20H16N4O2
chebi:124556				N-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C28H44N4O5/c1-20-16-32(21(2)19-33)28(35)15-23-14-24(29-27(34)8-9-31-10-12-36-13-11-31)6-7-25(23)37-26(20)18-30(3)17-22-4-5-22/h6-7,14,20-22,26,33H,4-5,8-13,15-19H2,1-3H3,(H,29,34)/t20-,21+,26+/m0/s1	IFEBRFLUWXZZQL-LZCXECNNSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO	C28H44N4O5	516.674				lincs	LSM-35998;	;formula	C28H44N4O5
chebi:19336				2,4,6-trihydroxytoluene		C7H8O3	toluene-2,4,6-triol	2-methylbenzene-1,3,5-triol	2-methylphloroglucinol	140.13662	2-methyl-1,3,5-benzenetriol	2,4,6-trihydroxytoluene	InChI=1S/C7H8O3/c1-4-6(9)2-5(8)3-7(4)10/h2-3,8-10H,1H3	Cc1c(O)cc(O)cc1O	2-Methylphloroglucinol	BPHYZRNTQNPLFI-UHFFFAOYSA-N				cas	88-03-9;	;um-bbd_compid	c0510;	;kegg	C16401;	;formula	C7H8O3
chebi:8629				Pterosterone		UMMBJCYNGLCGEF-OAUIFJKNSA-N	480.635	CC(C)[C@@H](O)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	C27H44O7	InChI=1S/C27H44O7/c1-14(2)18(28)12-23(32)26(5,33)22-7-9-27(34)16-10-19(29)17-11-20(30)21(31)13-24(17,3)15(16)6-8-25(22,27)4/h10,14-15,17-18,20-23,28,30-34H,6-9,11-13H2,1-5H3/t15-,17-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1	Pterosterone				cas	18089-44-6;	;kegg	C08838;	;knapsack	C00003670;	;formula	C27H44O7
chebi:115642				4-(4-chlorophenyl)-3-(2-quinolinyl)-1H-1,2,4-triazole-5-thione		C1=CC=C2C(=C1)C=CC(=N2)C3=NNC(=S)N3C4=CC=C(C=C4)Cl	InChI=1S/C17H11ClN4S/c18-12-6-8-13(9-7-12)22-16(20-21-17(22)23)15-10-5-11-3-1-2-4-14(11)19-15/h1-10H,(H,21,23)	NEUZYMNJUNTSIF-UHFFFAOYSA-N	C17H11ClN4S	338.816				lincs	LSM-27099;	;formula	C17H11ClN4S
chebi:97630				methyl 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate		403.452	CN1C=C(N=C1)S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)OC)O	HDTRYUIMSWCRLO-SYQHCUMBSA-N	C16H25N3O7S	InChI=1S/C16H25N3O7S/c1-18-7-15(17-10-18)27(22,23)19-6-11(20)8-25-9-14-13(19)4-3-12(26-14)5-16(21)24-2/h7,10-14,20H,3-6,8-9H2,1-2H3/t11-,12-,13-,14+/m1/s1		chebi:38307		lincs	LSM-9009;	;formula	C16H25N3O7S
chebi:125252				LSM-36722		336.344	RBXIZMHEEDPHPZ-UHFFFAOYSA-N	InChI=1S/C15H20N4O5/c20-14(9-3-1-2-4-10-15(21)18-22)17-16-11-12-7-5-6-8-13(12)19(23)24/h5-8,11,22H,1-4,9-10H2,(H,17,20)(H,18,21)	C15H20N4O5	C1=CC=C(C(=C1)C=NNC(=O)CCCCCCC(=O)NO)[N+](=O)[O-]				lincs	LSM-36722;	;formula	C15H20N4O5
chebi:9643				Toxicarol		Toxicarol	InChI=1S/C23H22O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3/t18-,19+/m1/s1	JLTNCZQNGBLBGO-MOPGFXCFSA-N	C23H22O7	alpha-Toxicarol	COc1cc2OC[C@H]3Oc4c5C=CC(C)(C)Oc5cc(O)c4C(=O)[C@H]3c2cc1OC	410.417		chebi:38741		cas	82-09-7;	;kegg	C10537;	;knapsack	C00002580;	;formula	C23H22O7
chebi:87637				azure A		InChI=1S/C14H14N3S.ClH/c1-17(2)10-4-6-12-14(8-10)18-13-7-9(15)3-5-11(13)16-12;/h3-8H,15H2,1-2H3;1H/q+1;/p-1	N,N-Dimethylthionine	C.I. 52005	[Cl-].CN(C)c1ccc2nc3ccc(N)cc3[s+]c2c1	Dimethylthionine	3-Amino-7-dimethylaminophenazathionium chloride	methylene azure A	Azur A	C14H14ClN3S	3-amino-7-(dimethylamino)phenothiazin-5-ium chloride	291.79900	PGWTYMLATMNCCZ-UHFFFAOYSA-M				cas	531-53-3;	;wikipedia	Azure_A;	;pmid	26152878	24953877	25972050	24294900	26241827	24321551	23434558;	;formula	C14H14ClN3S;	;reaxys	3922287
chebi:92660				LSM-2826		YNOGZNNFNXETKR-UHFFFAOYSA-N	C12H14N4O2S	278.332	CN1C(=O)C(=C(N(C1=S)CC2=CC=CC=C2)N)[NH2+][O-]	InChI=1S/C12H14N4O2S/c1-15-11(17)9(14-18)10(13)16(12(15)19)7-8-5-3-2-4-6-8/h2-6H,7,13-14H2,1H3				lincs	LSM-2826;	;formula	C12H14N4O2S
chebi:68168				(+)-lyoniresinol		C22H28O8	(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol	ZDVZKBOFCHOPLM-SUNYJGFJSA-N	COc1cc(cc(OC)c1O)[C@@H]1[C@@H](CO)[C@H](CO)Cc2cc(OC)c(O)c(OC)c12	InChI=1S/C22H28O8/c1-27-15-7-12(8-16(28-2)20(15)25)18-14(10-24)13(9-23)5-11-6-17(29-3)21(26)22(30-4)19(11)18/h6-8,13-14,18,23-26H,5,9-10H2,1-4H3/t13-,14-,18+/m0/s1	420.45290		chebi:15734	chebi:51681		patent	JP2010150152;	;pmid	21469695	21627109;	;formula	C22H28O8;	;reaxys	2191984
chebi:67873				pedunculosumoside A		870.80110	C39H50O22	CC(C)=CCc1cc(cc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1CO	InChI=1S/C39H50O22/c1-13(2)3-4-14-5-15(6-19(45)35(14)60-37-32(53)29(50)26(47)21(10-41)57-37)34-17(9-40)25(46)24-18(44)7-16(8-20(24)56-34)55-39-36(31(52)28(49)23(12-43)59-39)61-38-33(54)30(51)27(48)22(11-42)58-38/h3,5-8,21-23,26-33,36-45,47-54H,4,9-12H2,1-2H3/t21-,22-,23-,26-,27-,28-,29+,30+,31+,32-,33-,36-,37+,38+,39-/m1/s1	XWEFVEFGSLLUFG-LKAUHASFSA-N	5'-(3-methyl-2-buten-1-yl)ophioglonol 7-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-4'-O-beta-D-glucopyranoside	4-[7-{[2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}-5-hydroxy-3-(hydroxymethyl)-4-oxo-4H-chromen-2-yl]-2-hydroxy-6-(3-methylbut-2-en-1-yl)phenyl beta-D-glucopyranoside		chebi:22798		pmid	21401115;	;formula	C39H50O22;	;reaxys	21523329
chebi:89376				PG(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))		[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid	GPG(36:5)	C42H73O10P	PG(18:2/18:3)	1-(9Z,12Z-Octadecadienoyl)-2-(9Z,12Z,15Z-octadeatrienoyl)-sn-glycero-3-phospho-(1'-glycerol)	Phosphatidylglycerol(18:2w6/18:3w3)	GPG(18:2n6/18:3n3)	PG(18:2w6/18:3w3)	Phosphatidylglycerol(18:2n6/18:3n3)	GPG(18:2w6/18:3w3)	GPG(18:2/18:3)	PG(36:5)	Phosphatidylglycerol(36:5)	1-Linoleoyl-2-a-linolenoyl-sn-glycero-3-phosphoglycerol	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	PG(18:2n6/18:3n3)	Phosphatidylglycerol(18:2/18:3)	InChI=1S/C42H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,39-40,43-44H,3-5,7,9-10,15-16,21-38H2,1-2H3,(H,47,48)/b8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40+/m0/s1	VTAJEODPKJDTAS-LUEXABFISA-N	1-Linoleoyl-2-alpha-linolenoyl-sn-glycero-3-phosphoglycerol	768.998		chebi:17517		hmdb	HMDB10652;	;pmid	20671299;	;formula	C42H73O10P
chebi:121605				4-[[anilino-(4-methylphenyl)methyl]-propoxyphosphoryl]-N,N-dimethylaniline		CCCOP(=O)(C1=CC=C(C=C1)N(C)C)C(C2=CC=C(C=C2)C)NC3=CC=CC=C3	InChI=1S/C25H31N2O2P/c1-5-19-29-30(28,24-17-15-23(16-18-24)27(3)4)25(21-13-11-20(2)12-14-21)26-22-9-7-6-8-10-22/h6-18,25-26H,5,19H2,1-4H3	C25H31N2O2P	422.501	PXBLKWLLBSFBBD-UHFFFAOYSA-N		chebi:18000		lincs	LSM-33048;	;formula	C25H31N2O2P
chebi:52450		chebi:26164	chebi:52390		2-O-acetyl-1-O-octadecyl-sn-glycero-3-phosphocholine		Blood platelet-activating factor	PC(O-18:0/2:0)	1-O-octadecyl-2-O-acetyl-sn-glycero-3-phosphocholine	(2R)-2-acetoxy-3-(octadecyloxy)propyl 2-(trimethylammonio)ethyl phosphate	PAF-acether	(R)-7-(acetyloxy)-4-hydroxy-N,N,N-trimethyl-3,5,9-trioxa-4-phosphaheptaconasan-1-aminium hydroxide inner salt 4-oxide	AGEPC	1-O-octadecyl 2-O-acetyl sn-glycero-3-phosphorylcholine	(-)-1-O-octadeyl-2-O-acetyl-sn-glycerylphosphocholine	551.73640	platelet activating factor-acether	1-O-octadecyl-2-O-acetyl-sn-glyceryl-3-phosphorylcholine	InChI=1S/C28H58NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h28H,6-26H2,1-5H3/t28-/m1/s1	C18-PAF-acether	blood platelet activating factor-acether	C18-PAF	acetyl-glyceryl-ether-phosphorylcholine	ZXCIEWBDUAPBJF-MUUNZHRXSA-N	CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O	1-O-octadecyl-platelet-activating factor	C28H58NO7P	1-octadecyl-2-acetyl-sn-glycero-3-phosphocholine	Blood platelet activating factor-aether	C18-Paf	platelet activating factor	Ro 14-8161	1-O-octadecyl-2-acetyl-sn-glyceryl-3-phosphorylcholine	platelet-activating factor	PAF acether	1-O-Stearoyl-2-acetyl-sn-glyceryl-3-phosphorylcholine	PAF	1-O-octadecyl-PAF	C18:0 PAF		chebi:36707		wikipedia	Platelet-activating_factor;	;beilstein	5364572;	;formula	C28H58NO7P	551.73640;	;lipid_maps_instance	LMGP01020094;	;cas	74389-69-8;	;drugbank	DB02261;	;reaxys	5364572
chebi:8474				propane-2-thiol		2-Propanethiol	1-Methylethanethiol	Isopropylthiol	KJRCEJOSASVSRA-UHFFFAOYSA-N	C3H8S	CC(C)S	Propane-2-thiol	Isopropylmercaptan	2-Mercaptopropane	76.16162	InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3	Isopropanethiol	Isopropyl mercaptan	2-Propylmercaptan	propane-2-thiol		chebi:47908		cas	75-33-2;	;kegg	C08391;	;formula	C3H8S;	;beilstein	605260;	;reaxys	605260;	;knapsack	C00001268;	;pmid	23161601
chebi:90489				phosphatidylserine (16:1/18:0)		762.007	phosphatidylserine 16:1/18:0	C40H76NO10P	PS 16:1/18:0	PS(16:1/18:0)	C(C(COP(=O)(OC[C@@H](C(=O)O)N)O)OC(=O)*)OC(=O)*		chebi:18303		formula	C40H76NO10P
chebi:86729				lignin cw compound-2035		414.13146766399996	C22H22O8	COC=1C=C(C=CC1O)[C@H]2C=3C=C(C(=CC3C=C([C@@H]2C(=O)OC)C(=O)OC)OC)O	ISHDPVONGBEOKE-PMACEKPBSA-N	InChI=1S/C22H22O8/c1-27-17-8-11(5-6-15(17)23)19-13-10-16(24)18(28-2)9-12(13)7-14(21(25)29-3)20(19)22(26)30-4/h5-10,19-20,23-24H,1-4H3/t19-,20-/m0/s1				formula	C22H22O8
chebi:39121				(-)-trans-(R)-allethrin		(1R)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m0/s1	(1R)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	CC(C)=C[C@H]1[C@H](C(=O)O[C@@H]2CC(=O)C(CC=C)=C2C)C1(C)C	ZCVAOQKBXKSDMS-USXIJHARSA-N	C19H26O3	302.40794		chebi:39120		beilstein	3214672;	;formula	C19H26O3
chebi:97028				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		444.528	IGJDKOMBBXSAPT-ZWOKBUDYSA-N	C22H32N6O4	InChI=1S/C22H32N6O4/c1-16-12-27(17(2)14-29)21(30)5-4-10-28-19(11-24-25-28)15-32-20(16)13-26(3)22(31)18-6-8-23-9-7-18/h6-9,11,16-17,20,29H,4-5,10,12-15H2,1-3H3/t16-,17-,20-/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=NC=C3)[C@@H](C)CO		chebi:24995		lincs	LSM-8407;	;formula	C22H32N6O4
chebi:132983				3-hydroxydecanoic acid		3-hydroxy-decanoic acid	3-hydroxydecanoic acid	beta-hydroxycapric acid	beta-hydroxydecanoic acid	188.264	FYSSBMZUBSBFJL-UHFFFAOYSA-N	C(CC(CCCCCCC)O)(=O)O	InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)	beta-Hydroxydecanoic acid	3-Hydroxycapric acid	myrmicacin	C10H20O3		chebi:59845	chebi:59554		wikipedia	Myrmicacin;	;hmdb	HMDB02203;	;formula	C10H20O3;	;lipid_maps_instance	LMFA01050153;	;cas	14292-26-3;	;patent	KR20080112708;	;pmid	693915	15240249	4995467	7318031	17616609	15031653;	;reaxys	1723419
chebi:76147				(2R,3R)-trans-delta-viniferin		resveratrol (E)-dehydrodimer	LILPTCHQLRKZNG-CKKRXTSSSA-N	C28H22O6	454.47070	maximol A	Oc1ccc(cc1)[C@@H]1Oc2ccc(\\C=C\\c3cc(O)cc(O)c3)cc2[C@H]1c1cc(O)cc(O)c1	InChI=1S/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)15-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15,27-33H/b2-1+/t27-,28+/m1/s1	5-[(2R,3R)-5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol				wikipedia	Delta-Viniferin;	;reaxys	22933537;	;formula	C28H22O6
chebi:107211				LSM-18565		407.460	InChI=1S/C24H25NO5/c1-24(2)10-16-23(17(26)11-24)22(13-5-6-18-21(7-13)30-12-29-18)14-8-19(27-3)20(28-4)9-15(14)25-16/h5-9,22-23H,10-12H2,1-4H3	CC1(CC2=NC3=CC(=C(C=C3C(C2C(=O)C1)C4=CC5=C(C=C4)OCO5)OC)OC)C	C24H25NO5	AZWZGNXWANEQPZ-UHFFFAOYSA-N				lincs	LSM-18565;	;formula	C24H25NO5
chebi:67517				18-demethylgardneramine		C22H26N2O5	398.45220	InChI=1S/C22H26N2O5/c1-26-15-7-16(27-2)20(28-3)18-19(15)23-21-22(18)8-14-13(10-29-21)12-6-17(22)24(14)9-11(12)4-5-25/h4,7,12-14,17,25H,5-6,8-10H2,1-3H3/b11-4+/t12-,13-,14-,17-,22-/m0/s1	[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\\C1=C/CO)=Nc1c(OC)cc(OC)c(OC)c41	SGRASRCZUGHSHN-HTEZAAIQSA-N				pmid	21425787;	;formula	C22H26N2O5
chebi:95854				N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO	538.683	InChI=1S/C24H34N4O6S2/c1-17(2)7-8-20-9-10-23-21(11-20)34-22(18(3)12-28(19(4)15-29)35(23,30)31)13-27(6)36(32,33)24-14-26(5)16-25-24/h9-11,14,16-19,22,29H,12-13,15H2,1-6H3/t18-,19+,22+/m1/s1	C24H34N4O6S2	MFJAJISBYJYJML-DXIQSLLYSA-N		chebi:35618		lincs	LSM-7233;	;formula	C24H34N4O6S2
chebi:6372				Lanceotoxin B		C32H44O11	InChI=1S/C32H44O11/c1-17-25(36)26(37)27(38)28(41-17)42-20-6-11-30(16-33)22-7-10-29(3)21(19-4-5-24(35)40-15-19)9-13-32(29,39)23(22)8-12-31(30,14-20)43-18(2)34/h4-5,15-17,20-23,25-28,36-39H,6-14H2,1-3H3/t17-,20-,21+,22-,23+,25-,26+,27+,28-,29+,30-,31-,32-/m0/s1	IKNIMVNUBXHADS-YGGZPGJKSA-N	C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@@]3(C2)OC(C)=O)c2ccc(=O)oc2)[C@H](O)[C@H](O)[C@H]1O	604.686	Lanceotoxin B		chebi:26766		cas	93802-98-3;	;kegg	C08873;	;knapsack	C00003629;	;formula	C32H44O11
chebi:64426				cyclitol ester		acyl cyclitol	acyl cyclitols	cyclitol esters		chebi:33308		
chebi:29257				thiosulfite(2-)		[O-]S([S-])=O	thiosulfite	QAMMXRHDATVZSO-UHFFFAOYSA-L	[SO2S](2-)	96.13080	dioxidosulfidosulfate(2-)	O2S2	dioxido-1kappa(2)O-disulfate(S--S)(2-)	InChI=1S/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-2	sulfurothioite				gmelin	239728;	;formula	O2S2
chebi:18345		chebi:11368	chebi:5930	chebi:47494	chebi:11356	chebi:19184		1D-myo-inositol 1,2,3,4,5-pentakisphosphate		1L-myo-Inositol 1,2,3,4,5-pentakisphosphate	InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4-,5-,6-/m0/s1	C6H17O21P5	1D-myo-Inositol 1,2,3,4,5-pentakisphosphate	1D-myo-inositol 1,2,3,4,5-pentakis(dihydrogen phosphate)	myo-Inositol 1,2,3,4,5-pentakisphosphate	O[C@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O	(1R,2S,3R,4S,5S,6R)-6-HYDROXYCYCLOHEXANE-1,2,3,4,5-PENTAYL PENTAKIS[DIHYDROGEN (PHOSPHATE)]	580.05539	D-myo-Inositol 1,2,3,4,5-pentakisphosphate	Inositol 1,2,3,4,5-pentakisphosphate	CTPQAXVNYGZUAJ-PTQMNWPWSA-N	L-myo-Inositol 1,2,3,4,5-pentakisphosphate		chebi:25447		beilstein	7792696	10136265	9534449;	;pdbechem	IP5;	;kegg	C04579;	;formula	580.05539	C6H17O21P5
chebi:94766				(8R,9R,13S,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one		C[C@]12CC[C@@H]3[C@H]([C@H]1CC[C@]2(C#C)O)CCC4=C3CCC(=O)C4	298.420	InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17+,18+,19-,20-/m0/s1	C20H26O2	ICTXHFFSOAJUMG-MDMHHNQBSA-N		chebi:35789		lincs	LSM-5895;	;formula	C20H26O2
chebi:67871				15,16-epoxy-2alpha-benzoyloxycleroda-3,13(16),14-trien-18-oic acid, (rel)-		C27H32O5	InChI=1S/C27H32O5/c1-18-9-12-27(3)22(24(28)29)15-21(32-25(30)20-7-5-4-6-8-20)16-23(27)26(18,2)13-10-19-11-14-31-17-19/h4-8,11,14-15,17-18,21,23H,9-10,12-13,16H2,1-3H3,(H,28,29)/t18-,21-,23-,26+,27+/m0/s1	rel-(3R,4aR,5R,6S,8aS)-3-(benzoyloxy)-5-[2-(3-furyl)ethyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid	436.54000	[H][C@@]12C[C@@H](OC(=O)c3ccccc3)C=C(C(O)=O)[C@@]1(C)CC[C@H](C)[C@@]2(C)CCc1ccoc1	FHFVNFYWYHLICU-NBLSRCDMSA-N				pmid	21381684;	;formula	C27H32O5
chebi:129228				(2S,3S)-2-(hydroxymethyl)-6-(1-oxopropyl)-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-1-carboxamide		VTNWJIKWMRYGDU-WBVHZDCISA-N	C19H27N3O3	345.437	InChI=1S/C19H27N3O3/c1-4-16(24)21-11-19(12-21)17(14-8-6-5-7-9-14)15(10-23)22(19)18(25)20-13(2)3/h5-9,13,15,17,23H,4,10-12H2,1-3H3,(H,20,25)/t15-,17+/m1/s1	CCC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)NC(C)C)CO)C3=CC=CC=C3				lincs	LSM-40779;	;formula	C19H27N3O3
chebi:105300				5-(6-chloro-3-pyridinyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole		C14H10ClN3O2	YYHQEROCIPNHFR-UHFFFAOYSA-N	InChI=1S/C14H10ClN3O2/c1-19-11-4-2-3-9(7-11)13-17-14(20-18-13)10-5-6-12(15)16-8-10/h2-8H,1H3	COC1=CC=CC(=C1)C2=NOC(=N2)C3=CN=C(C=C3)Cl	287.702				lincs	LSM-16663;	;formula	C14H10ClN3O2
chebi:79315				alkenylglucosinolic acid		alkenylglucosinolic acids	C7H12NO8S2R	302.305	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\S(O)(=O)=O)/*		chebi:79316		formula	C7H12NO8S2R
chebi:66409				multiorthoquinone		YJIHLYMLQOIPEU-UHFFFAOYSA-N	308.37100	COc1cc2c3C(=O)C(=O)C(=Cc3ccc2c(C)c1C)C(C)C	C20H20O3	2-methoxy-11,12-dioxoabieta-1,3,5(10),6,8,13-hexaene	6-methoxy-7,8-dimethyl-2-propan-2-ylphenanthrene-3,4-dione	InChI=1S/C20H20O3/c1-10(2)15-8-13-6-7-14-11(3)12(4)17(23-5)9-16(14)18(13)20(22)19(15)21/h6-10H,1-5H3		chebi:35618	chebi:25622		pmid	9428161;	;formula	C20H20O3;	;reaxys	7876459
chebi:116659				LSM-28114		395.496	HURDRCJWSCCATG-LLGFUMIMSA-N	InChI=1S/C23H29N3O3/c1-16-14-26(17(2)15-27)23(28)20-11-19(10-9-18-7-5-4-6-8-18)12-25-22(20)29-21(16)13-24-3/h4-12,16-17,21,24,27H,13-15H2,1-3H3/t16-,17+,21-/m1/s1	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CNC)C=CC3=CC=CC=C3)[C@@H](C)CO	C23H29N3O3				lincs	LSM-28114;	;formula	C23H29N3O3
chebi:348530				thiouracil		128.15200	4-Hydroxy-2-pyrimidinethiol	2-Thio-2,4-(1H,3H)-pyrimidinedione	O=c1cc[nH]c(=S)[nH]1	InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)	2-thioxo-2,3-dihydropyrimidin-4(1H)-one	2-Mercapto-pyrimidin-4-ol	2-Thiouracil	ZEMGGZBWXRYJHK-UHFFFAOYSA-N	2-mercapto-4-pyrimidinol	2-Thioxo-2,3-dihydro-1H-pyrimidin-4-one	C4H4N2OS				wikipedia	Thiouracil;	;cas	141-90-2;	;kegg	C19304;	;formula	C4H4N2OS;	;beilstein	112227;	;pmid	11094150	8978847	8068712	3654008	4316226	23739752	7120285	23740976;	;reaxys	112227
chebi:5396				glucoberteroin(1-)		1-S-[(1Z)-6-(methylsulfanyl)-N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose	C13H24NO9S3	InChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/p-1/b14-9-/t8-,10-,11+,12-,13+/m1/s1	MEFPHTVXBPLRLX-CBEPRAPJSA-M	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/CCCCCSC	Glucopyranose, 1-thio-, 1-(6-(methylthio)hexanohydroximate) NO-(hydrogen sulfate), beta-D-	Glucoberteroin	434.530		chebi:62651		cas	29611-01-6;	;kegg	C08401;	;formula	C13H24NO9S3
chebi:100514				N-[(1S,3R,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-(dimethylamino)acetamide		CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)N4CCC5=CC=CC=C5C4	AJOHYGOUUFRWKL-YDGNWZKSSA-N	C27H33N3O5	InChI=1S/C27H33N3O5/c1-29(2)15-25(32)28-19-7-8-23-21(11-19)22-12-20(34-24(16-31)27(22)35-23)13-26(33)30-10-9-17-5-3-4-6-18(17)14-30/h3-8,11,20,22,24,27,31H,9-10,12-16H2,1-2H3,(H,28,32)/t20-,22-,24+,27+/m1/s1	479.569		chebi:22475		lincs	LSM-11888;	;formula	C27H33N3O5
chebi:27629		chebi:25050	chebi:6481		2-acyl-1-linoleoyl-sn-glycero-3-phosphocholine		2-acyl-1-linoleoyl-sn-glycero-3-phosphocholines	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC[N+](C)(C)C)OC([*])=O	2-Acyl-1-linoleoyl-sn-glycero-3-phosphocholine	linoleoylphosphatidylcholine	Linoleoylphosphatidylcholine	547.663	C27H50NO8PR		chebi:16110		kegg	C03873;	;formula	C27H50NO8PR
chebi:95171				N-(3,5-dichloro-2-pyridinyl)-2-[(4-methyl-2-quinolinyl)thio]propanamide		RTNAIWGSPRZEIT-UHFFFAOYSA-N	InChI=1S/C18H15Cl2N3OS/c1-10-7-16(22-15-6-4-3-5-13(10)15)25-11(2)18(24)23-17-14(20)8-12(19)9-21-17/h3-9,11H,1-2H3,(H,21,23,24)	392.304	CC1=CC(=NC2=CC=CC=C12)SC(C)C(=O)NC3=C(C=C(C=N3)Cl)Cl	C18H15Cl2N3OS				lincs	LSM-6450;	;formula	C18H15Cl2N3OS
chebi:119484				(2S,3R)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(2-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C27H31FN4O3	BCONNRULZQNARA-MPCDZSKCSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO	478.559	InChI=1S/C27H31FN4O3/c1-18-14-32(19(2)17-33)27(34)24-12-21(20-7-6-8-22(28)11-20)13-30-26(24)35-25(18)16-31(3)15-23-9-4-5-10-29-23/h4-13,18-19,25,33H,14-17H2,1-3H3/t18-,19-,25-/m1/s1				lincs	LSM-30932;	;formula	C27H31FN4O3
chebi:65357				abacopterin D		(2R,3S,4S,4aR,8R,10S,13aS)-3,4,8-trihydroxy-2-(hydroxymethyl)-10-(4-methoxyphenyl)-12-methyl-3,4,4a,9,10,13a-hexahydro-2H,6H,8H-pyrano[3',2':2,3][1,4]dioxepino[6,5-g]chromen-7-yl beta-D-glucopyranoside	[H][C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])OCc1c(O2)c(C)c2O[C@@H](C[C@@H](O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(OC)cc1	638.61370	InChI=1S/C30H38O15/c1-11-25-14(10-40-28-23(37)21(35)18(9-32)43-30(28)44-25)27(45-29-24(38)22(36)20(34)17(8-31)42-29)19-15(33)7-16(41-26(11)19)12-3-5-13(39-2)6-4-12/h3-6,15-18,20-24,28-38H,7-10H2,1-2H3/t15-,16+,17-,18-,20-,21-,22+,23+,24-,28-,29+,30+/m1/s1	C30H38O15	BNUJOMJNLGIKGM-HLDXYIHRSA-N		chebi:36468		reaxys	15872094;	;formula	C30H38O15;	;pmid	16499328
chebi:133567				umbelliferone sulfate(1-)		2-oxo-2H-1-benzopyran-7-yl sulfate	241.199	7-hydroxycoumarin sulfate(1-)	C9H5O6S	LJOOSFYJELZGMR-UHFFFAOYSA-M	InChI=1S/C9H6O6S/c10-9-4-2-6-1-3-7(5-8(6)14-9)15-16(11,12)13/h1-5H,(H,11,12,13)/p-1	[O-]S(OC=1C=C2OC(C=CC2=CC1)=O)(=O)=O		chebi:58958		reaxys	3682740;	;formula	C9H5O6S
chebi:41825				N-[(3S,5S)-5-hydroxytetrahydrofuran-3-yl]-N(2)-(phenylcarbamothioyl)-L-leucinamide		DBPWWBMTZYJGGV-KKUMJFAQSA-N	(2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO-2-HYDROXY-3-FURANYL)PENTANAMIDE	[H]O[C@@]1([H])OC([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=S)N([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H]	InChI=1S/C17H25N3O3S/c1-11(2)8-14(16(22)18-13-9-15(21)23-10-13)20-17(24)19-12-6-4-3-5-7-12/h3-7,11,13-15,21H,8-10H2,1-2H3,(H,18,22)(H2,19,20,24)/t13-,14-,15-/m0/s1	C17H25N3O3S	N-[(3S,5S)-5-hydroxytetrahydrofuran-3-yl]-N~2~-(phenylcarbamothioyl)-L-leucinamide	351.46482				pdbechem	D5G;	;formula	C17H25N3O3S
chebi:66171				saponaceol A		812.04020	COC(=O)C(Cc1ccccc1)NC(=O)CC(C)(O)CC(=O)O[C@H]1[C@H](O)C[C@@]2(C)[C@@H](CCC3=C2C[C@H](O)[C@]2(C)[C@H](CC[C@@]32C)[C@H]2CC[C@@H](O[C@@H]2O)C(C)(C)O)C1(C)C	rel-methyl N-(3-hydroxy-3-methyl-5-oxo-5-{[(2a,3b,12a,21S,24R)-2,12,21,25-tetrahydroxy-21,24-epoxylanost-8-en-3-yl]oxy}pentanoyl)phenylalaninate	C46H69NO11	ZEGGEDOMPWZJBY-HACSTSGFSA-N	InChI=1S/C46H69NO11/c1-41(2)33-17-16-29-30(22-34(49)46(8)28(19-20-45(29,46)7)27-15-18-35(42(3,4)54)57-39(27)52)44(33,6)23-32(48)38(41)58-37(51)25-43(5,55)24-36(50)47-31(40(53)56-9)21-26-13-11-10-12-14-26/h10-14,27-28,31-35,38-39,48-49,52,54-55H,15-25H2,1-9H3,(H,47,50)/t27-,28-,31?,32-,33+,34+,35-,38+,39+,43?,44-,45+,46+/m1/s1		chebi:29347	chebi:33308		pmid	15256717;	;formula	C46H69NO11;	;reaxys	9893090
chebi:92511				10-(1-methyl-4-piperidinylidene)-5H-benzo[1,2]cyclohepta[3,4-b]thiophen-4-one		309.427	CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1	C19H19NOS	ZCVMWBYGMWKGHF-UHFFFAOYSA-N	InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3				lincs	LSM-2637;	;formula	C19H19NOS
chebi:59072				5-methyleugenol		YRLAAFZPUZEKGQ-UHFFFAOYSA-N	178.22770	COc1cc(CC=C)c(C)cc1O	InChI=1S/C11H14O2/c1-4-5-9-7-11(13-3)10(12)6-8(9)2/h4,6-7,12H,1,5H2,2-3H3	2-methoxy-5-methyl-4-(prop-2-en-1-yl)phenol	C11H14O2	5-allyl-4-methylguaiacol	2-methoxy-5-methyl-4-(2-propen-1-yl)-phenol	2-hydroxy-4-methyl-5-allylanisole				beilstein	8833504;	;pmid	9084914;	;formula	C11H14O2;	;reaxys	8833504
chebi:124341				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		582.689	C31H42N4O7	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	XFYGDHSRHMGQGD-QLVXXPONSA-N	InChI=1S/C31H42N4O7/c1-21-16-35(22(2)19-36)31(38)25-15-24(32-30(37)8-9-34-10-12-39-13-11-34)5-7-26(25)42-29(21)18-33(3)17-23-4-6-27-28(14-23)41-20-40-27/h4-7,14-15,21-22,29,36H,8-13,16-20H2,1-3H3,(H,32,37)/t21-,22-,29+/m1/s1				lincs	LSM-35783;	;formula	C31H42N4O7
chebi:83747				(10Z,13Z,16Z)-docosatrienoic acid		334.53590	(10Z,13Z,16Z)-docosa-10,13,16-trienoic acid	C22H38O2	RILVNGKQIULBOQ-QNEBEIHSSA-N	InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13H,2-5,8,11,14-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-	CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCCCC(O)=O		chebi:82846	chebi:36009		formula	C22H38O2
chebi:94423				2-amino-6-[(1R)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one		InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3?,4?,6-/m0/s1	C9H15N5O3	241.247	CC([C@@H](C1CNC2=C(N1)C(=O)N=C(N2)N)O)O	FNKQXYHWGSIFBK-DGZDMUDUSA-N				lincs	LSM-5120;	;formula	C9H15N5O3
chebi:15858		chebi:3178	chebi:13918	chebi:49515		bromide		Br-	bromide(1-)	InChI=1S/BrH/h1H/p-1	bromine anion	bromide	CPELXLSAUQHCOX-UHFFFAOYSA-M	Br	BROMIDE ION	Bromide	79.90400	Br(-)	[Br-]		chebi:36896	chebi:16042		cas	24959-67-9;	;pdbechem	BR;	;kegg	C00720	C01324;	;formula	Br;	;gmelin	14908;	;beilstein	3587179
chebi:70534				rel-12-O-(4Z,7Z)-Deca-4,7-dienoylphorbol-13-acetate		InChI=1S/C32H44O8/c1-7-8-9-10-11-12-13-14-25(35)39-28-20(3)31(38)23(26-29(5,6)32(26,28)40-21(4)34)16-22(18-33)17-30(37)24(31)15-19(2)27(30)36/h8-9,11-12,15-16,20,23-24,26,28,33,37-38H,7,10,13-14,17-18H2,1-6H3/b9-8-,12-11-/t20-,23+,24-,26-,28-,30-,31-,32-/m1/s1	[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CC\\C=C/C\\C=C/CC)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C	556.68700	C32H44O8	WLBZFYVUTLOHOE-WBTIMXMYSA-N		chebi:37532		pmid	21049973;	;formula	C32H44O8
chebi:58681				5-phospho-beta-D-ribosylaminium(1-)		SKCBPEVYGOQGJN-TXICZTDVSA-M	228.11710	5-O-phosphonato-beta-D-ribofuranosylaminium	C5H11NO7P	InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/p-1/t2-,3-,4-,5-/m1/s1	[NH3+][C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O				formula	C5H11NO7P
chebi:110269				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		InChI=1S/C22H25FN2O6S/c1-32(28,29)25-14-6-7-19-16(8-14)17-9-15(30-20(12-26)22(17)31-19)10-21(27)24-11-13-4-2-3-5-18(13)23/h2-8,15,17,20,22,25-26H,9-12H2,1H3,(H,24,27)/t15-,17+,20+,22-/m1/s1	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=C4F	464.509	C22H25FN2O6S	YAXGDUBZOVIXTE-ITKSXJDCSA-N		chebi:35358		lincs	LSM-21718;	;formula	C22H25FN2O6S
chebi:8939				S-53482		FOUWCSDKDDHKQP-UHFFFAOYSA-N	InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2	354.333	Flumioxazin	S-53482	Fc1cc2OCC(=O)N(CC#C)c2cc1N1C(=O)C2=C(CCCC2)C1=O	C19H15FN2O4				cas	103361-09-7;	;kegg	C11035;	;formula	C19H15FN2O4
chebi:94273				2-amino-4-(4-bromophenyl)-5-oxo-1,4-dihydro[1]benzopyrano[4,3-b]pyridine-3-carbonitrile		C1=CC=C2C(=C1)C3=C(C(C(=C(N3)N)C#N)C4=CC=C(C=C4)Br)C(=O)O2	C19H12BrN3O2	InChI=1S/C19H12BrN3O2/c20-11-7-5-10(6-8-11)15-13(9-21)18(22)23-17-12-3-1-2-4-14(12)25-19(24)16(15)17/h1-8,15,23H,22H2	KMBPMDRMEHVHTJ-UHFFFAOYSA-N	394.222				lincs	LSM-4899;	;formula	C19H12BrN3O2
chebi:65862				erybraedin A		(6aR,11aR)-4,10-bis(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol	(6aR,11aR-cis)-6a,11a-dihydro-4,10-bis(3-methyl-2-butenyl)-6H-benzofuro(3,2-c)(1)benzopyran-3,9-diol	InChI=1S/C25H28O4/c1-14(2)5-7-17-21(26)12-10-19-23(17)28-13-20-16-9-11-22(27)18(8-6-15(3)4)24(16)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3/t20-,25-/m0/s1	4-prenylphaseollidin	HOGHBEDTLGAJAS-CPJSRVTESA-N	C25H28O4	392.48740	[H][C@@]12COc3c(CC=C(C)C)c(O)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(O)ccc21		chebi:26377		cas	119269-76-0;	;lipid_maps_instance	LMPK12070044;	;pmid	18087807	17055201	8590641	15597305	20521535;	;formula	C25H28O4;	;reaxys	9090260
chebi:28109		chebi:26275	chebi:8457		proline 2-naphthylamide		InChI=1S/C15H16N2O/c18-15(14-6-3-9-16-14)17-13-8-7-11-4-1-2-5-12(11)10-13/h1-2,4-5,7-8,10,14,16H,3,6,9H2,(H,17,18)	prolyl-2-naphthylamide	O=C(Nc1ccc2ccccc2c1)C1CCCN1	IEZATIIUZVDELT-UHFFFAOYSA-N	240.301	Prolyl-2-naphthylamide	C15H16N2O		chebi:22475		kegg	C03305;	;formula	C15H16N2O
chebi:113421				(8R,9R)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C26H39N5O5/c1-19-13-31(20(2)17-32)25(33)9-5-10-30-15-22(27-28-30)18-36-24(19)16-29(3)14-21-7-4-8-23-26(21)35-12-6-11-34-23/h4,7-8,15,19-20,24,32H,5-6,9-14,16-18H2,1-3H3/t19-,20-,24+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)N=N2)[C@H](C)CO	501.619	C26H39N5O5	ATOJIXFYNQCGDG-REHUZNOOSA-N		chebi:24995		lincs	LSM-24831;	;formula	C26H39N5O5
chebi:46644				D-altronic acid		RGHNJXZEOKUKBD-AIHAYLRMSA-N	InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5+/m1/s1	196.15530	OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O	D-altronic acid	C6H12O7		chebi:33532		beilstein	1726061;	;kegg	C00817;	;formula	C6H12O7;	;cas	24871-35-0;	;pmid	14401695	13831814;	;reaxys	1726061
chebi:38658				dicrotophos		237.19014	C8H16NO5P	(1E)-3-(dimethylamino)-1-methyl-3-oxoprop-1-en-1-yl dimethyl phosphate	(E)-Phosphoric acid, 3-(dimethylamino)-1-methyl-3-oxo-1-propenyl dimethyl ester	Bidrin	InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+	3-(Dimethoxyphosphinyloxy)-N,N-dimethyl-cis-crotonamide	VEENJGZXVHKXNB-VOTSOKGWSA-N	(E)-2-Dimethylcarbamoyl-1-methylvinyl dimethyl phosphate	COP(=O)(OC)O\\C(C)=C\\C(=O)N(C)C	3-Dimethoxyphosphinoyloxy-N,N-dimethylisocrotonamide	Dimethyl (E)-2-dimethyl-carbamoyl-1-methylvinyl phosphate				cas	141-66-2;	;beilstein	1880084;	;kegg	C18656;	;formula	C8H16NO5P
chebi:75564				4'-O-beta-glucosyl-7-O-(6-O-sinapoylglucosyl)isovitexin		C44H50O24	InChI=1S/C44H50O24/c1-60-23-9-16(10-24(61-2)31(23)49)3-8-28(48)62-15-27-34(52)38(56)41(59)44(68-27)66-22-12-21-29(35(53)30(22)42-39(57)36(54)32(50)25(13-45)65-42)19(47)11-20(64-21)17-4-6-18(7-5-17)63-43-40(58)37(55)33(51)26(14-46)67-43/h3-12,25-27,32-34,36-46,49-59H,13-15H2,1-2H3/b8-3+/t25-,26-,27-,32-,33-,34-,36+,37+,38+,39-,40-,41-,42+,43-,44?/m1/s1	COc1cc(\\C=C\\C(=O)OC[C@H]2OC(Oc3cc4oc(cc(=O)c4c(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	962.85340	(1S)-1,5-anhydro-1-{2-[4-(beta-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-({6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucopyranosyl}oxy)-4-oxo-4H-chromen-6-yl}-D-glucitol	VZEIFXYQETXOPW-JVSXWGSASA-N		chebi:22798	chebi:36087		formula	C44H50O24
chebi:104367				2-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		393.478	C20H31N3O5	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C20H31N3O5/c1-13-9-21-14(2)11-28-17-7-6-15(22-19(24)12-26-4)8-16(17)20(25)23(3)10-18(13)27-5/h6-8,13-14,18,21H,9-12H2,1-5H3,(H,22,24)/t13-,14+,18+/m1/s1	JPYQBBUSLGAIKR-GLJUWKHASA-N		chebi:24995		lincs	LSM-15731;	;formula	C20H31N3O5
chebi:41991				1-(2-deoxy-5-O-phosphonoribofuranosyl)-2,4-difluoro-5-methylbenzene		C12H15F2O6P	324.21447	InChI=1S/C12H15F2O6P/c1-6-2-7(9(14)3-8(6)13)11-4-10(15)12(20-11)5-19-21(16,17)18/h2-3,10-12,15H,4-5H2,1H3,(H2,16,17,18)/t10-,11+,12+/m0/s1	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])c1c([H])c(c(F)c([H])c1F)C([H])([H])[H]	NMMWBGNJJMNAIJ-QJPTWQEYSA-N	(1R)-1,4-anhydro-2-deoxy-1-(2,4-difluoro-5-methylphenyl)-5-O-phosphono-D-erythro-pentitol	1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE-5'MONOPHOSPHATE				pdbechem	DFT;	;formula	C12H15F2O6P
chebi:109695				4-chloro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(2-oxolanylmethyl)benzenesulfonamide		490.958	InChI=1S/C23H23ClN2O6S/c24-17-3-5-19(6-4-17)33(28,29)26(14-18-2-1-7-30-18)13-16-10-15-11-21-22(32-9-8-31-21)12-20(15)25-23(16)27/h3-6,10-12,18H,1-2,7-9,13-14H2,(H,25,27)	C1CC(OC1)CN(CC2=CC3=CC4=C(C=C3NC2=O)OCCO4)S(=O)(=O)C5=CC=C(C=C5)Cl	WOQBEMQFEMPSLJ-UHFFFAOYSA-N	C23H23ClN2O6S				lincs	LSM-21123;	;formula	C23H23ClN2O6S
chebi:106154				N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)C3CCCCC3)[C@H](C)CO	471.590	C26H37N3O5	LMEKMJWGWXFVOU-YCRNBWNJSA-N	InChI=1S/C26H37N3O5/c1-18-15-29(19(2)17-30)26(32)22-13-20(9-8-12-33-4)14-27-24(22)34-23(18)16-28(3)25(31)21-10-6-5-7-11-21/h13-14,18-19,21,23,30H,5-7,10-12,15-17H2,1-4H3/t18-,19+,23+/m0/s1		chebi:35618		lincs	LSM-17515;	;formula	C26H37N3O5
chebi:79125		chebi:79295		2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid		2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid	LYGUXQMPYLCEGL-UHFFFAOYSA-N	2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylic acid	232.23200	COc1cc(C)c2ccc(O)c(C(O)=O)c2c1	C13H12O4	InChI=1S/C13H12O4/c1-7-5-8(17-2)6-10-9(7)3-4-11(14)12(10)13(15)16/h3-6,14H,1-2H3,(H,15,16)		chebi:25483	chebi:48851		reaxys	4439261;	;pmid	18387946	20735485;	;formula	C13H12O4;	;metacyc	CPD-16519
chebi:87606				N-icosanoylglycine		N-arachidoylglycine	MUNNIYAZGQGMQR-UHFFFAOYSA-N	InChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h2-20H2,1H3,(H,23,24)(H,25,26)	N-icosanoylglycine	CCCCCCCCCCCCCCCCCCCC(=O)NCC(O)=O	369.58170	C22H43NO3	N-eicosanoylglycine		chebi:16180		reaxys	25312846;	;formula	C22H43NO3
chebi:97828				2-[(2R,3R,6R)-3-[(2-fluorobenzoyl)amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid		309.290	QPJNNDOFKLWHFX-BIMULSAOSA-N	InChI=1S/C15H16FNO5/c16-11-4-2-1-3-10(11)15(21)17-12-6-5-9(7-14(19)20)22-13(12)8-18/h1-6,9,12-13,18H,7-8H2,(H,17,21)(H,19,20)/t9-,12+,13-/m0/s1	C1=CC=C(C(=C1)C(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)O)F	C15H16FNO5				lincs	LSM-9207;	;formula	C15H16FNO5
chebi:24963				ketoaldonic acid		ketoaldonic acid	ketoaldonic acids		chebi:33720		formula	
chebi:70540				rel-1,2-Dihydro-5-hydroxy-9'R-methyl-6alpha,7alpha-epoxy-12beta-acetoxy-9,13,14-ortho-1alpha-decenoate-resiniferonol-10'-oic acid		UGAHMCXUTHWKOB-NGLIXHTLSA-N	C32H46O10	InChI=1S/C32H46O10/c1-15(2)31-24(38-19(6)34)18(5)32-21-25-28(14-33,39-25)27(36)30(37)22(32)20(17(4)23(30)35)16(3)12-10-8-7-9-11-13-29(41-31,42-32)40-26(21)31/h16-18,20-22,24-27,33,36-37H,1,7-14H2,2-6H3/t16-,17+,18-,20+,21+,22-,24-,25+,26-,27-,28+,29?,30-,31+,32-/m1/s1	[H][C@]12[C@H](C)CCCCCCC[C@@]34O[C@@H]5[C@]6([H])[C@]7([H])O[C@]7(CO)[C@@H](O)[C@](O)(C(=O)[C@H]1C)[C@]2([H])[C@@]6(O3)[C@H](C)[C@@H](OC(C)=O)[C@@]5(O4)C(C)=C	590.70160				pmid	21049973;	;formula	C32H46O10
chebi:70767				2-hydroxyoctanedioic acid		2-hydroxyoctanedioic acid	190.19380	C8H14O5	DHNJFWLYLQPITF-UHFFFAOYSA-N	OC(CCCCCC(O)=O)C(O)=O	InChI=1S/C8H14O5/c9-6(8(12)13)4-2-1-3-5-7(10)11/h6,9H,1-5H2,(H,10,11)(H,12,13)		chebi:50263		reaxys	1780563;	;formula	C8H14O5;	;pmid	22770225
chebi:69417				opacaline A		[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.NC(=[NH2+])NCCCCc1[nH+]ccc2c3ccc(Br)cc3[nH]c12	C20H20BrF6N5O4	DODWCDBOSMVLLQ-UHFFFAOYSA-N	InChI=1S/C16H18BrN5.2C2HF3O2/c17-10-4-5-11-12-6-8-20-13(15(12)22-14(11)9-10)3-1-2-7-21-16(18)19;2*3-2(4,5)1(6)7/h4-6,8-9,22H,1-3,7H2,(H4,18,19,21);2*(H,6,7)	588.29800				pmid	21846091;	;formula	C20H20BrF6N5O4
chebi:120209				2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]-2-oxanyl]acetic acid methyl ester		InChI=1S/C16H23NO7S/c1-22-11-3-6-13(7-4-11)25(20,21)17-14-8-5-12(9-16(19)23-2)24-15(14)10-18/h3-4,6-7,12,14-15,17-18H,5,8-10H2,1-2H3/t12-,14-,15+/m0/s1	C16H23NO7S	373.423	COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)OC	PJOLWCYMJOXMFX-AEGPPILISA-N				lincs	LSM-31652;	;formula	C16H23NO7S
chebi:100228				(2R,3S,4S)-1-(5-ethyl-2-thiazolyl)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		CCC1=CN=C(S1)N2[C@@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CC(=CC=C4)F)CO	IQRVCTXELZIWDH-HBMCJLEFSA-N	393.479	C22H20FN3OS	InChI=1S/C22H20FN3OS/c1-2-18-12-25-22(28-18)26-19(11-24)21(20(26)13-27)15-8-6-14(7-9-15)16-4-3-5-17(23)10-16/h3-10,12,19-21,27H,2,13H2,1H3/t19-,20+,21-/m0/s1				lincs	LSM-11605;	;formula	C22H20FN3OS
chebi:16182		chebi:19692	chebi:1200	chebi:11615		2-methylbutanal		C5H10O	InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3	2-methylbutyraldehyde	[H]C(=O)C(C)CC	2-Methylbutanal	BYGQBDHUGHBGMD-UHFFFAOYSA-N	2-methylbutanal	86.13230	2-Methylbutyraldehyde		chebi:25282		kegg	C02223;	;hmdb	HMDB31526;	;formula	C5H10O;	;cas	96-17-3;	;reaxys	1633540;	;pmid	25315151	25148982	15667998	23461409	24281757	24295708
chebi:123049				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC5=CC=CC=C5	InChI=1S/C28H30N2O7S/c1-38(33,34)30-19-9-12-25-23(13-19)24-14-22(36-26(17-31)28(24)37-25)15-27(32)29-16-18-7-10-21(11-8-18)35-20-5-3-2-4-6-20/h2-13,22,24,26,28,30-31H,14-17H2,1H3,(H,29,32)/t22-,24+,26+,28-/m0/s1	C28H30N2O7S	538.614	DXWDIHWCVARGHC-XABOBXATSA-N		chebi:35618		lincs	LSM-34492;	;formula	C28H30N2O7S
chebi:124794				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3CCC3	DRBUEWBLJCFPHK-PIKADFDJSA-N	372.459	InChI=1S/C21H28N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,10-11,14,16-19,24H,5,8-9,12-13H2,1H3,(H,22,25)(H,23,26)/t14-,17+,18+,19-/m0/s1	C21H28N2O4				lincs	LSM-36236;	;formula	C21H28N2O4
chebi:106973				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		561.735	SKZBTEBCBLPBIZ-YFUNBVQMSA-N	C29H43N3O6S	InChI=1S/C29H43N3O6S/c1-20-9-12-25(13-10-20)39(35,36)31-24-11-14-27-26(16-24)29(34)32(22(3)19-33)18-21(2)28(17-30-5)37-15-7-6-8-23(4)38-27/h9-14,16,21-23,28,30-31,33H,6-8,15,17-19H2,1-5H3/t21-,22+,23+,28-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-18327;	;formula	C29H43N3O6S
chebi:24196				gamma-glutamylcysteinylglutamate		gamma-glutamylcysteinylglutamate		chebi:47923		formula	
chebi:61570				5-deoxy-4-epi-2,3-dehydro-Kdo-(4->8)-alpha-Kdo		(6R)-6-[(1R)-2-({(2S,4R)-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydro-2H-pyran-4-yl}oxy)-1-hydroxyethyl]-3-deoxy-beta-L-erythro-hex-2-ulopyranosonic acid	InChI=1S/C16H24O13/c17-4-8(19)10-1-6(2-11(28-10)14(22)23)27-5-9(20)13-12(21)7(18)3-16(26,29-13)15(24)25/h2,6-10,12-13,17-21,26H,1,3-5H2,(H,22,23)(H,24,25)/t6-,7-,8-,9-,10+,12-,13-,16-/m1/s1	C16H24O13	[H][C@]1(C[C@@H](OC[C@@H](O)[C@@]2([H])O[C@](O)(C[C@@H](O)[C@H]2O)C(O)=O)C=C(O1)C(O)=O)[C@H](O)CO	UNHDIKYSAGHBNY-KWOHMGQJSA-N	424.35400		chebi:33720		pmid	18272175;	;formula	C16H24O13
chebi:68961				Saccharumoside C		C19H26O13	5-[O-beta-D-apiofuranosyl-(1->6)-O-beta-D-glucopyranosyl]methyl gentisate	COC(=O)c1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	InChI=1S/C19H26O13/c1-28-16(26)9-4-8(2-3-10(9)21)31-17-14(24)13(23)12(22)11(32-17)5-29-18-15(25)19(27,6-20)7-30-18/h2-4,11-15,17-18,20-25,27H,5-7H2,1H3/t11-,12-,13+,14-,15+,17-,18-,19-/m1/s1	NIVUGFISTDXAKA-XLBSEFGXSA-N	462.40190				pmid	22032697;	;formula	C19H26O13
chebi:116599				6,8-dimethyl-3-[(3-methyl-1-piperidinyl)-[1-(2-oxolanylmethyl)-5-tetrazolyl]methyl]-1H-quinolin-2-one		FCMYNNFNLZEDLH-UHFFFAOYSA-N	CC1CCCN(C1)C(C2=CC3=CC(=CC(=C3NC2=O)C)C)C4=NN=NN4CC5CCCO5	InChI=1S/C24H32N6O2/c1-15-6-4-8-29(13-15)22(23-26-27-28-30(23)14-19-7-5-9-32-19)20-12-18-11-16(2)10-17(3)21(18)25-24(20)31/h10-12,15,19,22H,4-9,13-14H2,1-3H3,(H,25,31)	C24H32N6O2	436.551				lincs	LSM-28054;	;formula	C24H32N6O2
chebi:80215				3-Hydroxyechinenone		566.85560	CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C(=O)[C@@H](O)CC1(C)C	C40H54O2	InChI=1S/C40H54O2/c1-29(18-13-20-31(3)23-25-35-33(5)22-15-27-39(35,7)8)16-11-12-17-30(2)19-14-21-32(4)24-26-36-34(6)38(42)37(41)28-40(36,9)10/h11-14,16-21,23-26,37,41H,15,22,27-28H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,29-16+,30-17+,31-20+,32-21+/t37-/m0/s1	DFNMSBYEEKBETA-JZLJSYQFSA-N				kegg	C15966;	;formula	C40H54O2
chebi:70480				neo-isopulegol, rel-		rel-(1R,2R,5S)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1	154.24930	C10H18O	C[C@H]1CC[C@@H]([C@H](O)C1)C(C)=C	ZYTMANIQRDEHIO-IVZWLZJFSA-N				pmid	20964319;	;formula	C10H18O
chebi:99686				2-[(2S,5R,6S)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[3-(4-morpholinyl)propyl]acetamide		C23H34N4O7	WGFFUWNETOGMCB-WAOWUJCRSA-N	478.540	C1C[C@H]([C@H](O[C@@H]1CC(=O)NCCCN2CCOCC2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	InChI=1S/C23H34N4O7/c28-14-21-18(26-23(30)25-16-2-5-19-20(12-16)33-15-32-19)4-3-17(34-21)13-22(29)24-6-1-7-27-8-10-31-11-9-27/h2,5,12,17-18,21,28H,1,3-4,6-11,13-15H2,(H,24,29)(H2,25,26,30)/t17-,18+,21+/m0/s1				lincs	LSM-11065;	;formula	C23H34N4O7
chebi:99710				(2R,3S,4R)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-2-azetidinecarbonitrile		411.429	InChI=1S/C25H18FN3O2/c26-21-6-2-1-4-18(21)10-7-17-8-11-19(12-9-17)24-22(14-27)29(23(24)16-30)25(31)20-5-3-13-28-15-20/h1-6,8-9,11-13,15,22-24,30H,16H2/t22-,23-,24-/m0/s1	C25H18FN3O2	NFTCJLSEEOPUCW-HJOGWXRNSA-N	C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H](N([C@H]3C#N)C(=O)C4=CN=CC=C4)CO)F				lincs	LSM-11089;	;formula	C25H18FN3O2
chebi:128820				[(8R,9R,10R)-9-(4-bromophenyl)-6-(2-pyridinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C21H26BrN3O	InChI=1S/C21H26BrN3O/c22-17-8-6-16(7-9-17)21-19-14-24(13-18-5-1-2-10-23-18)11-3-4-12-25(19)20(21)15-26/h1-2,5-10,19-21,26H,3-4,11-15H2/t19-,20-,21+/m0/s1	416.355	C1CCN2[C@@H](CN(C1)CC3=CC=CC=N3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)Br	HJWSQNVGAXLPTC-PCCBWWKXSA-N				lincs	LSM-40372;	;formula	C21H26BrN3O
chebi:125104				2-[[(1S,5R)-7-(4-pyridin-4-ylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]thiazole		C1[C@@H]2C([C@@H](N2)CN1CC3=NC=CS3)C4=CC=C(C=C4)C5=CC=NC=C5	UAJVUZANJCWABF-UFRUDQCGSA-N	C20H20N4S	348.466	InChI=1S/C20H20N4S/c1-3-16(4-2-14(1)15-5-7-21-8-6-15)20-17-11-24(12-18(20)23-17)13-19-22-9-10-25-19/h1-10,17-18,20,23H,11-13H2/t17-,18+,20?				lincs	LSM-36566;	;formula	C20H20N4S
chebi:98067				2-[(1R,3R,4aR,9aS)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide		HTNOASUNFPMBNX-ZLLBNUPZSA-N	CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)F	443.469	InChI=1S/C23H26FN3O5/c1-27(2)21(29)11-16-10-18-17-9-15(7-8-19(17)32-22(18)20(12-28)31-16)26-23(30)25-14-5-3-13(24)4-6-14/h3-9,16,18,20,22,28H,10-12H2,1-2H3,(H2,25,26,30)/t16-,18-,20-,22+/m1/s1	C23H26FN3O5				lincs	LSM-9446;	;formula	C23H26FN3O5
chebi:122687				N-[(4R,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide		497.584	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	InChI=1S/C27H35N3O6/c1-17-14-30(19(3)31)18(2)16-36-24-11-10-21(13-23(24)27(33)29(4)15-25(17)35-6)28-26(32)20-8-7-9-22(12-20)34-5/h7-13,17-18,25H,14-16H2,1-6H3,(H,28,32)/t17-,18+,25-/m0/s1	C27H35N3O6	LCEYSZSEEBOWFL-ATLLOTDBSA-N		chebi:24995		lincs	LSM-34130;	;formula	C27H35N3O6
chebi:124669				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	565.582	InChI=1S/C28H34F3N3O6/c1-17-12-34(18(2)15-35)27(37)21-11-20(32-26(36)8-9-28(29,30)31)5-7-22(21)40-25(17)14-33(3)13-19-4-6-23-24(10-19)39-16-38-23/h4-7,10-11,17-18,25,35H,8-9,12-16H2,1-3H3,(H,32,36)/t17-,18+,25+/m0/s1	IMDFAXAHWGRKQV-YYULODDRSA-N	C28H34F3N3O6				lincs	LSM-36111;	;formula	C28H34F3N3O6
chebi:6257				L-isoprenaline		Levisoprenalina	(-)-Isoproterenol	Levisoprenalinum	(-)-N-Isopropylnoradrenaline	Isopropyl norepinephrine	4-[(1R)-1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol	JWZZKOKVBUJMES-NSHDSACASA-N	C11H17NO3	Levisoprenaline	l-Isoproterenol	l-Isopropylnoradrenaline	(R)-Isoproterenol	211.25760	L-Isoprenaline	(R)-Isoprenaline	l-Isoprenaline	(-)-Isoprenaline	CC(C)NC[C@H](O)c1ccc(O)c(O)c1	L-(-)-Isoproterenol	InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1		chebi:25990	chebi:33567		beilstein	3203136;	;pdbechem	5FW;	;kegg	C11703;	;formula	C11H17NO3;	;cas	51-31-0;	;lincs	LSM-5393
chebi:35780				phosphate ion		phosphate	phosphate ions	Pi				formula	
chebi:58321				L-allysine zwitterion		InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1	GFXYTQPNNXGICT-YFKPBYRVSA-N	(2S)-2-azaniumyl-6-oxohexanoate	(S)-2-amino-6-oxohexanoate	145.15640	(2S)-2-ammonio-6-oxohexanoate	C6H11NO3	[H]C(=O)CCC[C@H]([NH3+])C([O-])=O				formula	C6H11NO3
chebi:74144				p-nitrophenyl thymidine 5'-monophosphate		5'-Thymidylic acid, mono(4-nitrophenyl) ester	dTMP mono-p-nitrophenyl ester	pNP-TMP	4-nitrophenyl thymidine 5'-monophosphate	5'-O-[hydroxy(4-nitrophenoxy)phosphoryl]-thymidine	443.30200	InChI=1S/C16H18N3O10P/c1-9-7-18(16(22)17-15(9)21)14-6-12(20)13(28-14)8-27-30(25,26)29-11-4-2-10(3-5-11)19(23)24/h2-5,7,12-14,20H,6,8H2,1H3,(H,25,26)(H,17,21,22)/t12-,13+,14+/m0/s1	thymidine 5'-monophosphate 4-nitrophenyl ester	C16H18N3O10P	p-nitrophenyl thymidylate	thymidine 5'-monophosphate p-nitrophenyl ester	4-nitrophenyl thymidylate	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)Oc3ccc(cc3)[N+]([O-])=O)O2)c(=O)[nH]c1=O	RWOAVOYBVRQNIZ-BFHYXJOUSA-N	thymidine-5'-p-nitrophenyl phosphate	Thymidine 5'-4-nitrophenyl phosphate		chebi:36995		cas	2304-08-7;	;pmid	22108548	11955076	21114987;	;formula	C16H18N3O10P;	;reaxys	70590
chebi:81806				2-methyl-4-chlorophenoxybutyric acid		LLWADFLAOKUBDR-UHFFFAOYSA-N	4-(4-chloro-2-methylphenoxy)butanoic acid	4-(4-chloro-o-tolyloxy)butyric acid	MCPB	InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)	Cc1cc(Cl)ccc1OCCCC(O)=O	C11H13ClO3	228.67200		chebi:35618	chebi:25384		pesticides	mcpb;	;kegg	C18529;	;formula	C11H13ClO3;	;cas	94-81-5;	;reaxys	2215202;	;pmid	22500447
chebi:78714				S. flexneri serotype 5a O-polysaccharide (O factor 9-positive)		(C34H55NO23)nH2O	[2)-alpha-L-Rhap(III)3/4Ac-(1->2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->]n	[2)-alpha-L-Rha(III)3/4Ac-(1->2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha(II)-(1->3)-alpha-L-Rha(I)-(1->3)-beta-D-GlcNAc-(1->]n				pmid	22724405	24671799	20546712;	;formula	(C34H55NO23)nH2O
chebi:86891				lignin cw compound-88		CC(C=1C=CC(=C(C1)OC)OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O)O	InChI=1S/C20H26O8/c1-11(22)12-5-6-14(15(7-12)25-2)28-18(10-21)19(23)13-8-16(26-3)20(24)17(9-13)27-4/h5-9,11,18-19,21-24H,10H2,1-4H3	BYLJGCJHSCORGZ-UHFFFAOYSA-N	C20H26O8	394.16276779199995				formula	C20H26O8
chebi:17308		chebi:1256		2-oxohexanoic acid		2-Oxohexanoate	2-oxo 6:0	130.14180	XNIHZNNZJHYHLC-UHFFFAOYSA-N	2-Oxohexanoic acid	alpha-ketohexanoic acid	alpha-Ketocaproic acid	2-ketohexanoic acid	CCCCC(=O)C(O)=O	2-keto-n-caproic acid	alpha-ketocaproic acid	2-oxohexanoic acid	InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)	2-oxo C6:0	C6H10O3		chebi:59202	chebi:35910	chebi:59554	chebi:59644		kegg	C00902;	;formula	C6H10O3;	;lipid_maps_instance	LMFA01060007;	;cas	2492-75-3;	;pmid	16014804	7045091;	;reaxys	1749831
chebi:5955				Ipomoeamarone		InChI=1S/C15H22O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7,10-11,14H,4,6,8-9H2,1-3H3/t14-,15+/m1/s1	CC(C)CC(=O)C[C@]1(C)CC[C@@H](O1)c1ccoc1	WOFDWNOSFDVCDF-CABCVRRESA-N	(+)-Ngaione	250.334	Ipomoeamarone	C15H22O3				cas	494-23-5;	;kegg	C09689;	;knapsack	C00003152;	;formula	C15H22O3
chebi:108561				acetic acid [3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] ester		CC(=O)OC1(C(=O)NC2=CC=CC=C2O1)C(F)(F)F	InChI=1S/C11H8F3NO4/c1-6(16)18-10(11(12,13)14)9(17)15-7-4-2-3-5-8(7)19-10/h2-5H,1H3,(H,15,17)	275.181	HMXHWXUBXOQENS-UHFFFAOYSA-N	C11H8F3NO4				lincs	LSM-19935;	;formula	C11H8F3NO4
chebi:93649				2-[1-[(4-chlorophenyl)-oxomethyl]-5-methoxy-2-methyl-3-indolyl]-1-(4-morpholinyl)ethanone		C23H23ClN2O4	BJSDNVVWJYDOLK-UHFFFAOYSA-N	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)N4CCOCC4	426.894	InChI=1S/C23H23ClN2O4/c1-15-19(14-22(27)25-9-11-30-12-10-25)20-13-18(29-2)7-8-21(20)26(15)23(28)16-3-5-17(24)6-4-16/h3-8,13H,9-12,14H2,1-2H3		chebi:75884		lincs	LSM-4119;	;formula	C23H23ClN2O4
chebi:53474				lithium sulfate		[Li+].[Li+].[O-]S([O-])(=O)=O	Lithiophor	Dilthium sulfate	Li2SO4	Li2O4S	INHCSSUBVCNVSK-UHFFFAOYSA-L	Lithium sulphate	InChI=1S/2Li.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2	Lithium sulfate	dilithium sulfate	109.94500				kegg	D08137;	;formula	Li2O4S;	;gmelin	6364;	;cas	10377-48-7;	;reaxys	11242643;	;pmid	8991630	2469014
chebi:95787				N-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		513.627	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	InChI=1S/C28H39N3O6/c1-19-16-31(20(2)18-32)27(34)23-14-21(6-11-28(35)9-4-5-10-28)15-29-25(23)37-24(19)17-30(3)26(33)22-7-12-36-13-8-22/h14-15,19-20,22,24,32,35H,4-5,7-10,12-13,16-18H2,1-3H3/t19-,20-,24-/m1/s1	FLFHXFOLABGIIH-YOSAUDMPSA-N	C28H39N3O6		chebi:35618		lincs	LSM-7166;	;formula	C28H39N3O6
chebi:76955				17(S),18(R)-EETeTr		C20H30O3	GPQVVJQEBXAKBJ-YQLHGUCYSA-N	(17S,18R)-epoxy-(5Z,8Z,11Z,14Z)-eicosatetraenoic acid	CC[C@H]1O[C@H]1C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O	InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12-/t18-,19+/m1/s1	(5Z,8Z,11Z,14Z)-16-[(2S,3R)-3-ethyloxiran-2-yl]hexadeca-5,8,11,14-tetraenoic acid	(5Z,8Z,11Z,14Z,17S,18R)-17,18-epoxyicosatetraenoic acid	318.45040	(5Z,8Z,11Z,14Z,17S,18R)-17,18-epoxyeicosatetraenoic acid	(17S,18R)-epoxy-(5Z,8Z,11Z,14Z)-icosatetraenoic acid		chebi:72853		reaxys	21591682;	;formula	C20H30O3
chebi:127578				LSM-39135		HLWQBWVHAFMNAR-PMAPCBKXSA-N	490.589	InChI=1S/C25H31FN2O5S/c1-5-7-19-10-11-24-22(12-19)33-23(17(2)14-28(18(3)16-29)34(24,31)32)15-27(4)25(30)20-8-6-9-21(26)13-20/h5-13,17-18,23,29H,14-16H2,1-4H3/t17-,18-,23-/m1/s1	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO	C25H31FN2O5S				lincs	LSM-39135;	;formula	C25H31FN2O5S
chebi:114166				N-[[(2S,3S)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		InChI=1S/C25H28FN3O4/c1-16-13-29(17(2)15-30)25(32)22-11-20(6-5-19-7-9-21(26)10-8-19)12-27-24(22)33-23(16)14-28(4)18(3)31/h7-12,16-17,23,30H,13-15H2,1-4H3/t16-,17-,23+/m0/s1	C25H28FN3O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)F)O[C@@H]1CN(C)C(=O)C)[C@@H](C)CO	453.507	XVANEVHAXZLZTM-HKARXFIJSA-N				lincs	LSM-25597;	;formula	C25H28FN3O4
chebi:89981				LPS with O-antigen		5227.072	C211H376N8O126P6	LPS	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C(O[C@@H]([C@H]2O)CO)O[C@H]3[C@H](O[C@@H]([C@@H]([C@@H]3O)O)CO)O[C@@H]4[C@H](C(O[C@@H]([C@H]4O)CO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@@H]6[C@@H](C(O[C@@H]([C@H]6O)[C@H](COC7[C@H]([C@H]([C@@H]([C@H](O7)[C@H](CO)O)OP(=O)(O)O)O)O)O)O[C@@H]8[C@@H](C(O[C@@H]([C@H]8OP(=O)(OP(=O)(O)OCCN)O)[C@H](CO)O)O[C@H]9[C@@H](C[C@@](O[C@@H]9[C@H](CO)O)(C(O)=O)OC[C@@H]%10[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O%10)OC[C@@H]%11[C@H]([C@@H]([C@H]([C@H](O%11)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O[C@@]%12(C[C@H]([C@@H]([C@H](O%12)[C@H](CO)O)O)O[C@@]%13(C[C@H]([C@@H]([C@H](O%13)[C@H](CO)O)O)OP(=O)(OCCN)O)C(O)=O)C(O)=O)O)O)O)O[C@H]%14[C@@H]([C@H]([C@@H]([C@H](O%14)CO)O)O)NC(C)=O)NC(C)=O)O[C@H]%15[C@@H]([C@H]([C@H]([C@@H](CO)O%15)O)O[C@@H]%16[C@@H]([C@H]([C@H]([C@H](O%16)CO[C@@H]%17[C@@H]([C@H]([C@H]([C@H](O%17)CO)O)O)O)O)O)O)NC(C)=O)O)O[C@H]%18[C@@H]([C@H]([C@@H]([C@H](O%18)CO)O)O)NC(C)=O	Lipopolysaccharide with O-antigen	Endotoxin LPS	InChI=1S/C211H376N8O126P6/c1-11-17-23-29-35-41-42-48-54-60-66-72-134(247)308-109(70-64-58-52-46-39-33-27-21-15-5)80-136(249)322-182-142(219-132(245)79-108(69-63-57-51-45-38-32-26-20-14-4)307-133(246)71-65-59-53-47-40-34-28-22-16-6)192(301-99-128-153(260)179(321-135(248)78-107(237)68-62-56-50-44-37-31-25-19-13-3)141(196(317-128)344-348(290,291)292)218-131(244)77-106(236)67-61-55-49-43-36-30-24-18-12-2)320-130(178(182)341-346(284,285)286)101-304-209(206(278)279)83-118(336-210(207(280)281)81-116(149(256)172(337-210)110(238)84-220)335-211(208(282)283)82-117(340-349(293,294)305-75-73-212)150(257)173(338-211)111(239)85-221)177(176(339-209)114(242)88-224)326-203-170(277)186(189(175(325-203)113(241)87-223)343-351(297,298)345-350(295,296)306-76-74-213)332-202-169(276)184(167(274)171(323-202)115(243)96-299-199-166(273)162(269)187(342-347(287,288)289)174(324-199)112(240)86-222)329-201-168(275)183(155(262)129(319-201)100-303-198-164(271)159(266)146(253)122(92-228)313-198)330-204-188(161(268)147(254)123(93-229)314-204)333-205-190(334-193-138(215-103(8)233)157(264)144(251)120(90-226)310-193)185(152(259)125(95-231)315-205)331-195-140(217-105(10)235)181(154(261)127(316-195)98-300-191-137(214-102(7)232)156(263)143(250)119(89-225)309-191)327-194-139(216-104(9)234)180(151(258)124(94-230)311-194)328-200-165(272)160(267)148(255)126(318-200)97-302-197-163(270)158(265)145(252)121(91-227)312-197/h106-130,137-205,220-231,236-243,250-277H,11-101,212-213H2,1-10H3,(H,214,232)(H,215,233)(H,216,234)(H,217,235)(H,218,244)(H,219,245)(H,278,279)(H,280,281)(H,282,283)(H,293,294)(H,295,296)(H,297,298)(H2,284,285,286)(H2,287,288,289)(H2,290,291,292)/t106-,107-,108-,109-,110+,111+,112+,113+,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,137-,138-,139-,140-,141-,142-,143-,144-,145+,146+,147+,148+,149+,150+,151+,152-,153-,154+,155-,156-,157-,158+,159+,160+,161+,162-,163-,164-,165-,166+,167-,168-,169+,170+,171-,172-,173-,174-,175-,176-,177+,178-,179-,180-,181-,182-,183+,184+,185+,186-,187+,188-,189-,190-,191-,192-,193+,194+,195+,196-,197+,198+,199?,200-,201?,202?,203?,204-,205?,209-,210-,211-/m1/s1	Lipopolysaccharide	Endotoxin	Endotoxin Lipopolysaccharide	BFVQTKQTUCQRPI-YYEZTRBPSA-N				wikipedia	Lipopolysaccharide;	;hmdb	HMDB13470;	;pmid	14754910;	;formula	C211H376N8O126P6;	;metacyc	CPD0-2294
chebi:77644				5-L-glutamyl amino acid(1-)		[NH3+][C@@H](CCC(=O)NC([*])C([O-])=O)C([O-])=O	5-L-glutamyl amino acid	C7H10N2O5R	202.16520				formula	C7H10N2O5R
chebi:73391				Ala-Val-Asp-Tyr		L-alanyl-L-valyl-L-alpha-aspartyl-L-tyrosine	CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	AVDY	OIRCZHKOHJUHAC-SIUGBPQLSA-N	A-V-D-Y	InChI=1S/C21H30N4O8/c1-10(2)17(25-18(29)11(3)22)20(31)23-14(9-16(27)28)19(30)24-15(21(32)33)8-12-4-6-13(26)7-5-12/h4-7,10-11,14-15,17,26H,8-9,22H2,1-3H3,(H,23,31)(H,24,30)(H,25,29)(H,27,28)(H,32,33)/t11-,14-,15-,17-/m0/s1	L-Ala-L-Val-L-Asp-L-Tyr	466.48490	C21H30N4O8		chebi:48030		formula	C21H30N4O8
chebi:108411				N',2-dimethyl-N'-[3-(trifluoromethyl)-2-quinoxalinyl]benzohydrazide		360.334	C18H15F3N4O	InChI=1S/C18H15F3N4O/c1-11-7-3-4-8-12(11)17(26)24-25(2)16-15(18(19,20)21)22-13-9-5-6-10-14(13)23-16/h3-10H,1-2H3,(H,24,26)	POCREAFIBPVMBR-UHFFFAOYSA-N	CC1=CC=CC=C1C(=O)NN(C)C2=NC3=CC=CC=C3N=C2C(F)(F)F				lincs	LSM-19787;	;formula	C18H15F3N4O
chebi:46702				(-)-geosmin		C12H22O	(-)-Geosmin	octahydro-4alpha,8abeta-dimethyl-4aalpha(2H)-naphthol	JLPUXFOGCDVKGO-TUAOUCFPSA-N	trans-1,10-Dimethyl-trans-9-decalol	trans-1,10-dimethyl-trans-decalol	182.30248	InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1	(4S,4aS,8aR)-4,8a-dimethyloctahydronaphthalen-4a(2H)-ol	Geosmin	(4S-(4alpha,4aalpha,8abeta))-octahydro-4,8a-dimethyl-4a(2H)-naphthol	(-)-geosmin	C[C@H]1CCC[C@@]2(C)CCCC[C@]12O		chebi:46703		cas	19700-21-1;	;kegg	C16286;	;formula	C12H22O;	;beilstein	4656415	2410491;	;pmid	16787064;	;knapsack	C00013224
chebi:72648				7,2'-dihydroxy-4'-methoxyisoflavanol 4-oxonium cation		InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/p+1/t13-,16?/m0/s1	YZBBUYKPTHDZHF-KNVGNIICSA-O	C16H17O5	289.30320	COc1ccc([C@@H]2COc3cc(O)ccc3C2[OH2+])c(O)c1	[(3R,4R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]oxonium	7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate				formula	C16H17O5
chebi:69755				9'-Deacetoxymekongensine		C43H49NO18	InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(57-24(4)47)34(61-37(21)50)41(8,53)43(42,62-40)33(30)60-38(51)27-13-10-9-11-14-27/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3/t21-,30+,31+,32-,33+,34-,35+,36-,40-,41-,42-,43-/m0/s1	[H][C@]12OC(=O)[C@@H](C)CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(=O)c5ccccc5)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O	867.84510	VRFBNEKYXLBEOW-SOSGQWQHSA-N	(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-19,20,22,23-Tetraacetoxy-21-(acetoxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexaco sa-7,9,11-trien-25-yl benzoate		chebi:37668		pmid	21634414;	;formula	C43H49NO18
chebi:124516				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		584.630	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	InChI=1S/C31H35F3N4O4/c1-20-16-38(21(2)19-39)29(40)15-24-14-26(36-30(41)23-10-12-35-13-11-23)8-9-27(24)42-28(20)18-37(3)17-22-4-6-25(7-5-22)31(32,33)34/h4-14,20-21,28,39H,15-19H2,1-3H3,(H,36,41)/t20-,21-,28-/m0/s1	C31H35F3N4O4	SZBXQOJNNBGCEE-CZBREUMFSA-N				lincs	LSM-35958;	;formula	C31H35F3N4O4
chebi:66013				hesseltin A		C25H32O7	LFPBILWIIIPSMS-IEBSNVMFSA-N	InChI=1S/C25H32O7/c1-5-6-7-8-15-13-16(26)17-18(27)19-22(4,32-20(17)31-15)9-11-24(28)21(2,3)25(29)12-10-23(19,24)14-30-25/h5-8,13,18-19,27-29H,9-12,14H2,1-4H3/b6-5+,8-7+/t18-,19-,22+,23-,24+,25-/m0/s1	444.51740	[H][C@]12[C@@H](O)c3c(O[C@]1(C)CC[C@@]1(O)C(C)(C)[C@]4(O)CC[C@]21CO4)oc(cc3=O)\\C=C\\C=C\\C	(3S,4aS,6aR,12R,12aS,12bR)-3,4a,12-trihydroxy-4,4,6a-trimethyl-9-[(1E,3E)-penta-1,3-dien-1-yl]-1,2,3,4,4a,5,6,6a,12,12a-decahydro-11H-3,12b-(epoxymethano)benzo[f]pyrano[2,3-b]chromen-11-one		chebi:3992	chebi:35681	chebi:37407	chebi:26878		pmid	15387518;	;formula	C25H32O7;	;reaxys	9883602
chebi:66086				isariotin F		InChI=1S/C21H32ClNO5/c1-2-3-4-5-6-7-8-9-10-11-18(25)23-16-14-21(27)17(24)13-12-15(22)19(21)28-20(16)26/h10-13,15-16,19-20,26-27H,2-9,14H2,1H3,(H,23,25)/b11-10+/t15-,16+,19+,20-,21-/m1/s1	BQBLZAMUHGIEFL-JRVIZFGFSA-N	(2E)-N-[(2R,3S,4aS,8R,8aR)-8-chloro-2,4a-dihydroxy-5-oxo-3,4,4a,5,8,8a-hexahydro-2H-chromen-3-yl]dodec-2-enamide	C21H32ClNO5	[H][C@@]12O[C@@H](O)[C@H](C[C@@]1(O)C(=O)C=C[C@H]2Cl)NC(=O)\\C=C\\CCCCCCCCC	413.93500		chebi:51751	chebi:51689	chebi:38131		pmid	19265430	19921667;	;formula	C21H32ClNO5;	;reaxys	19979530
chebi:120669				1-[(4-methylphenyl)methyl]-1,3-diazinan-2-one		CC1=CC=C(C=C1)CN2CCCNC2=O	204.269	C12H16N2O	InChI=1S/C12H16N2O/c1-10-3-5-11(6-4-10)9-14-8-2-7-13-12(14)15/h3-6H,2,7-9H2,1H3,(H,13,15)	XAKRTOIHMJCULO-UHFFFAOYSA-N				lincs	LSM-32111;	;formula	C12H16N2O
chebi:82535				Sudan III		1-(4-(Phenylazo)phenylazo)-2-naphthol	Sudan 3	C22H16N4O	Sudan red BK	FHNINJWBTRXEBC-UHFFFAOYSA-N	C.I. 26100	Solvent red 23	InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H	352.389	C1=C(C=CC(=C1)N=NC2=C3C(=CC=C2O)C=CC=C3)N=NC4=CC=CC=C4	1-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalen-2-ol	Benzeneazobenzeneazo-beta-naphthol				cas	85-86-9;	;kegg	C19527;	;pmid	25466094	25619730	25720844	26558990	25682246	26456513	25640141;	;formula	C22H16N4O;	;reaxys	931185
chebi:72213				tolmetin(1-)		256.27660	UPSPUYADGBWSHF-UHFFFAOYSA-M	[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate	tolmetin anion	C15H14NO3	Cc1ccc(cc1)C(=O)c1ccc(CC([O-])=O)n1C	InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)/p-1		chebi:35757		formula	C15H14NO3
chebi:16881		chebi:24794	chebi:14444	chebi:43537	chebi:5900		1H-indole		C8H7N	1H-indole	c1cc2ccccc2[nH]1	InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H	indole	Indole	SIKJAQJRHWYJAI-UHFFFAOYSA-N	2,3-Benzopyrrole	Indol	117.14790	INDOLE		chebi:35581		beilstein	107693;	;pdbechem	IND;	;kegg	C00463;	;formula	C8H7N;	;gmelin	3477;	;cas	120-72-9;	;drugbank	DB04532;	;knapsack	C00001418
chebi:65224				1,2-dilauroyl-sn-glycero-3-phosphoserine(1-)		622.74800	RHODCGQMKYNKED-SXOMAYOGSA-M	1,2-didodecanoyl-sn-glycero-3-phospho-L-serine(1-)	CCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCCCCCC	PS(12:0/12:0)	DLPS	C30H57NO10P	1,2-didodecanoyl-sn-glycero-3-phosphoserine(1-)	InChI=1S/C30H58NO10P/c1-3-5-7-9-11-13-15-17-19-21-28(32)38-23-26(24-39-42(36,37)40-25-27(31)30(34)35)41-29(33)22-20-18-16-14-12-10-8-6-4-2/h26-27H,3-25,31H2,1-2H3,(H,34,35)(H,36,37)/p-1/t26-,27+/m1/s1	(2S,8R)-2-azaniumyl-8-(dodecanoyloxy)-5-oxido-11-oxo-4,6,10-trioxa-5-phosphadocosan-1-oate 5-oxide	1,2-dilauroyl-sn-glycero-3-phospho-L-serine(1-)		chebi:57262		formula	C30H57NO10P
chebi:126555				[(1R)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-(4-oxanyl)methanone		InChI=1S/C31H38FN3O4/c1-33-26-17-23(38-2)7-8-24(26)28-29(33)27(19-36)35(18-22-5-3-4-6-25(22)32)20-31(28)11-13-34(14-12-31)30(37)21-9-15-39-16-10-21/h3-8,17,21,27,36H,9-16,18-20H2,1-2H3/t27-/m0/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)C(=O)C5CCOCC5)CC6=CC=CC=C6F)CO	535.651	C31H38FN3O4	GGVQAARRTIEONC-MHZLTWQESA-N				lincs	LSM-38119;	;formula	C31H38FN3O4
chebi:53459				hydroxycitronellal		C10H20O2	[H]C(=O)CC(C)CCCC(C)(C)O	3,7-dimethyl-7-hydroxyoctan-1-al	WPFVBOQKRVRMJB-UHFFFAOYSA-N	7-hydroxy-3,7-dimethyloctanal	7-hydroxycitronellal	172.26460	InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3	hydroxy citronellal	3,7-Dimethyl-7-hydroxyoctanal	Citronellal hydrate		chebi:26878		beilstein	1721290;	;hmdb	HMDB31739;	;formula	C10H20O2;	;cas	107-75-5;	;pmid	20795681	17598033	8879930	12786728	2808836	8681536	21392029	8735869	20495907	455972	19243479	467024	17936526	14678209	3264801;	;reaxys	1721290
chebi:4352				Decuroside III		570.541	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1	Decuroside III	InChI=1S/C26H34O14/c1-26(2,16-6-11-5-10-3-4-17(29)36-12(10)7-13(11)35-16)40-25-22(34)20(32)23(15(9-28)38-25)39-24-21(33)19(31)18(30)14(8-27)37-24/h3-5,7,14-16,18-25,27-28,30-34H,6,8-9H2,1-2H3/t14-,15-,16-,18-,19+,20-,21-,22-,23-,24-,25+/m1/s1	C26H34O14	FBXYOMVTZDVTHK-LDVHROGYSA-N				cas	96638-81-2;	;kegg	C09257;	;knapsack	C00002464;	;formula	C26H34O14
chebi:35711				ursane		OOTXFYSZXCPMPG-BMYLZFHVSA-N	ursane	412.73388	C30H52	[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C)[C@H](C)[C@@]21[H]	InChI=1S/C30H52/c1-20-12-16-27(5)18-19-29(7)22(25(27)21(20)2)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t20-,21+,22-,23+,24-,25+,27-,28+,29-,30-/m1/s1				beilstein	3207208;	;formula	C30H52
chebi:91925				1-[2,5-difluoro-3,4-bis(phenylmethoxy)phenyl]-2-(methylamino)ethanol		399.431	CNCC(C1=CC(=C(C(=C1F)OCC2=CC=CC=C2)OCC3=CC=CC=C3)F)O	RDRSHCINRMBIOP-UHFFFAOYSA-N	InChI=1S/C23H23F2NO3/c1-26-13-20(27)18-12-19(24)22(28-14-16-8-4-2-5-9-16)23(21(18)25)29-15-17-10-6-3-7-11-17/h2-12,20,26-27H,13-15H2,1H3	C23H23F2NO3		chebi:35618		lincs	LSM-1865;	;formula	C23H23F2NO3
chebi:26964				thioglycerates				chebi:24347		
chebi:7869				Oxyphencyclimine hydrochloride		Oxyphencyclimine hydrochloride	Daricon (TN)	C20H28N2O3.HCl				cas	125-52-0;	;kegg	D01006;	;formula	C20H28N2O3.HCl
chebi:52226				epi-cedrol		[H][C@@]12CC[C@@H](C)[C@@]11CC[C@](C)(O)[C@H](C1)C2(C)C	8-epi-cedrol	(-)-epicedrol	SVURIXNDRWRAFU-MIBAYGRRSA-N	C15H26O	222.36630	InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14+,15+/m1/s1	epi-cedrol	cedran-8-ol	(3R,3aS,6S,7R,8aS)-3,6,8,8-tetramethyloctahydro-1H-3a,7-methanoazulen-6-ol	8-epicedrol		chebi:26878		cas	19903-73-2;	;beilstein	3195903;	;pmid	24359620;	;formula	C15H26O;	;reaxys	3195903
chebi:71409				(beta-L-Ara4N)2-(KDO)2-lipid A		2500.97810	4'-beta-L-Ara4N-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-[P4'-beta-L-ara4N]-lipid A	InChI=1S/C120H220N4O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(135)158-84(66-60-54-48-42-35-29-23-17-11-5)72-98(137)162-112-100(124-94(133)71-83(65-59-53-47-41-34-28-22-16-10-4)157-95(134)67-61-55-49-43-36-30-24-18-12-6)113(160-92(110(112)166-170(149,150)168-115-106(143)101(138)85(121)77-153-115)80-156-119(117(145)146)74-90(104(141)109(164-119)89(131)76-126)163-120(118(147)148)73-87(129)103(140)108(165-120)88(130)75-125)155-79-91-105(142)111(161-97(136)70-82(128)64-58-52-46-40-33-27-21-15-9-3)99(123-93(132)69-81(127)63-57-51-45-39-32-26-20-14-8-2)114(159-91)167-171(151,152)169-116-107(144)102(139)86(122)78-154-116/h81-92,99-116,125-131,138-144H,7-80,121-122H2,1-6H3,(H,123,132)(H,124,133)(H,145,146)(H,147,148)(H,149,150)(H,151,152)/t81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91-,92-,99-,100-,101+,102+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,119-,120-/m1/s1	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(=O)O[C@H]4OC[C@H](N)[C@H](O)[C@H]4O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(=O)O[C@H]2OC[C@H](N)[C@H](O)[C@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO	RYVJLJVPSMBXLB-SWFLZAEGSA-N	C120H220N4O45P2		chebi:25051	chebi:87659	chebi:87691		metacyc	L-ARA4N-MODIFIED-KDO2-LIPID-A;	;formula	C120H220N4O45P2
chebi:83128				3-(difluoromethyl)-N-(9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl)-1-methylpyrazole-4-carboxamide		InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26)	XTDZGXBTXBEZDN-UHFFFAOYSA-N	C20H23F2N3O	3-(difluoromethyl)-N-(9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl)-1-methyl-1H-pyrazole-4-carboxamide	CC(C)C1C2CCC1c1c2cccc1NC(=O)c1cn(C)nc1C(F)F	359.41290				formula	C20H23F2N3O
chebi:34788				Heptyl p-hydroxybenzoate		C14H20O3	ZTJORNVITHUQJA-UHFFFAOYSA-N	Heptylparaben	236.307	Heptyl p-hydroxybenzoate	InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3	CCCCCCCOC(=O)c1ccc(O)cc1		chebi:36054		cas	1085-12-7;	;kegg	C14718;	;formula	C14H20O3
chebi:497734		chebi:45515		L-thialysine		Aminoethylcysteine	gamma-Thialysine	(2R)-2-amino-3-(2-aminoethylsulfanyl)propanoic acid	S-2-Aminoethyl cysteine	S-beta-Aminoethyl cysteine	164.22600	GHSJKUNUIHUPDF-BYPYZUCNSA-N	2-Aminoethylcysteine	C5H12N2O2S	NCCSC[C@H](N)C(O)=O	InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1	Thiosine	gamma-Thia-lys	4-Thia-L-lysine	S-(2-aminoethyl)-L-cysteine	4-Thialysine	(R)-2-amino-3-(2-aminoethylthio)propanoic acid		chebi:27532	chebi:83822		wikipedia	S-Aminoethyl-L-cysteine;	;cas	2936-69-8;	;hmdb	HMDB33518;	;gmelin	1006349;	;formula	164.22600	C5H12N2O2S;	;beilstein	1705488;	;pmid	17524640	19685884	19634897	7654708	11370852	17165731;	;reaxys	1705488
chebi:69952				(1S,4S,5S,12R,15S)-15-Isopropenyl-4,9,12-trimethyl-5-oxa-tricyclo[10.3.0.0(4,6)]pentadec-9-ene		288.46750	[H][C@]12CC\\C(C)=C\\C[C@@]3(C)CC[C@H](C(C)=C)[C@]3([H])CC[C@]1(C)O2	InChI=1S/C20H32O/c1-14(2)16-9-12-19(4)11-8-15(3)6-7-18-20(5,21-18)13-10-17(16)19/h8,16-18H,1,6-7,9-13H2,2-5H3/b15-8+/t16-,17+,18+,19+,20+/m1/s1	QYPBSHVQNJCZQA-SJCKPFSWSA-N	C20H32O				pmid	21190330;	;formula	C20H32O
chebi:98849				N-[(2S,4aS,12aR)-2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide		C28H35N3O6	InChI=1S/C28H35N3O6/c1-17(2)27(33)30-19-7-12-24-22(13-19)28(34)31(3)23-11-10-21(37-25(23)16-36-24)14-26(32)29-15-18-5-8-20(35-4)9-6-18/h5-9,12-13,17,21,23,25H,10-11,14-16H2,1-4H3,(H,29,32)(H,30,33)/t21-,23-,25-/m0/s1	CC(C)C(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@H](CC[C@H](O3)CC(=O)NCC4=CC=C(C=C4)OC)N(C2=O)C	509.595	WOMWNJCZYVCUPK-RSEQLOHWSA-N		chebi:51683		lincs	LSM-10228;	;formula	C28H35N3O6
chebi:119725				(2S)-2-[(4S,5S)-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		446.537	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@@H]1CNC)[C@@H](C)CO	SJHPEWGCSFZDDK-PNLZDCPESA-N	C23H27FN2O4S	InChI=1S/C23H27FN2O4S/c1-16-14-26(17(2)15-27)31(28,29)23-11-9-18(12-21(23)30-22(16)13-25-3)8-10-19-6-4-5-7-20(19)24/h4-7,9,11-12,16-17,22,25,27H,13-15H2,1-3H3/t16-,17-,22+/m0/s1				lincs	LSM-31169;	;formula	C23H27FN2O4S
chebi:109624				1-(2,4-dimethylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one		240.261	CC1=CC(=C(C=C1)N2C3=NC=NC(=O)C3=CN2)C	SZBSGNXQDBGLFR-UHFFFAOYSA-N	InChI=1S/C13H12N4O/c1-8-3-4-11(9(2)5-8)17-12-10(6-16-17)13(18)15-7-14-12/h3-7,16H,1-2H3	C13H12N4O				lincs	LSM-21052;	;formula	C13H12N4O
chebi:106341				N-[[(4R,5R)-8-(4-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		CUOJNPIZUFXRHX-PNCHPQGNSA-N	501.597	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO	C25H31N3O6S	InChI=1S/C25H31N3O6S/c1-17-13-28(18(2)15-29)35(31,32)24-10-9-21(20-7-5-19(12-26)6-8-20)11-22(24)34-23(17)14-27(3)25(30)16-33-4/h5-11,17-18,23,29H,13-16H2,1-4H3/t17-,18-,23+/m1/s1		chebi:18379		lincs	LSM-17701;	;formula	C25H31N3O6S
chebi:70679				Euscaphic acid E		[H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@H](C)[C@@]53[H])C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C	C30H46O4	InChI=1S/C30H46O4/c1-17-7-11-28(24(33)34)13-14-30-16-29(30,22(28)18(17)2)12-9-21-26(5)15-19(31)23(32)25(3,4)20(26)8-10-27(21,30)6/h9,12,17-23,31-32H,7-8,10-11,13-16H2,1-6H3,(H,33,34)/t17-,18+,19-,20+,21-,22-,23+,26+,27-,28+,29-,30-/m1/s1	FDZUTRFWPZSBJC-ZPVDVGMHSA-N	470.68380	2alpha,3beta-dihydroxy-13alpha,27-cyclours-11-en-28-oic acid				formula	C30H46O4
chebi:100464				2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCCN3CCCCC3	InChI=1S/C22H33N3O5S/c1-17-5-8-19(9-6-17)31(28,29)24-20-10-7-18(30-21(20)16-26)15-22(27)23-11-14-25-12-3-2-4-13-25/h5-10,18,20-21,24,26H,2-4,11-16H2,1H3,(H,23,27)/t18-,20-,21+/m1/s1	C22H33N3O5S	VUOOERVJSWLFKU-NRSPTQNISA-N	451.581		chebi:35358		lincs	LSM-11838;	;formula	C22H33N3O5S
chebi:115310				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		483.561	CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C	InChI=1S/C25H33N5O5/c1-6-23(31)30-13-16(2)22(34-5)14-29(4)25(33)19-11-18(7-8-21(19)35-15-17(30)3)28-24(32)20-12-26-9-10-27-20/h7-12,16-17,22H,6,13-15H2,1-5H3,(H,28,32)/t16-,17-,22+/m0/s1	FXOJDLIATDATEB-PNLZDCPESA-N	C25H33N5O5		chebi:24995		lincs	LSM-26767;	;formula	C25H33N5O5
chebi:32295				vindesine sulfate		Vindesine sulfate	C43H55N5O7.H2O4S	C43H57N5O11S	Vindesine sulfate salt	Desacetylvinblastine amide sulfate	Eldesine	COFJBSXICYYSKG-FJFFLIEUSA-N	Eldisine	Fildesin (TN)	InChI=1S/C43H55N5O7.H2O4S/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50;1-5(2,3)4/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50);(H2,1,2,3,4)/t25-,34+,35-,36-,39+,40-,41-,42+,43+;/m1./s1	OS(O)(=O)=O.[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC	852.00578	3-carbamoyl-O(4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine sulfate	3-Carbamoyl-4-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine sulfate (1:1) (salt)				cas	59917-39-4;	;kegg	D01769;	;formula	C43H55N5O7.H2O4S	C43H57N5O11S
chebi:85171				sphingoid-1-phosphocholine(1+)		C8H21N2O5PR	sphingosylphosphocholine(1+)	sphingosylphosphocholine	C[N+](C)(C)CCOP([O-])(=O)OC[C@H]([NH3+])[C@H](O)[*]		chebi:35267		formula	C8H21N2O5PR
chebi:97001				1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3OC)N=N2)[C@@H](C)CO	488.581	InChI=1S/C24H36N6O5/c1-17-12-30(18(2)15-31)23(32)10-7-11-29-13-19(26-27-29)16-35-22(17)14-28(3)24(33)25-20-8-5-6-9-21(20)34-4/h5-6,8-9,13,17-18,22,31H,7,10-12,14-16H2,1-4H3,(H,25,33)/t17-,18-,22-/m0/s1	ZODITPIVHHGZAH-SPEDKVCISA-N	C24H36N6O5		chebi:24995		lincs	LSM-8380;	;formula	C24H36N6O5
chebi:71110				N-tricosadienoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	C46H85NO8	1-O-beta-D-glucosyl-15-methyl-N-tricosadienoylhexadecasphing-4-enine		chebi:70815		formula	C46H85NO8
chebi:130496				LSM-42045		CN1C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(CC4(CCCCC4)CC1=O)C)OC	MWEJRFAOBOBMCG-GVXSCFBNSA-N	InChI=1S/C28H39N3O5/c1-30-18-25-24(34-3)10-8-21(36-25)11-14-35-23-9-7-20(17-29)15-22(23)27(33)31(2)19-28(16-26(30)32)12-5-4-6-13-28/h7,9,15,21,24-25H,4-6,8,10-14,16,18-19H2,1-3H3/t21-,24-,25+/m0/s1	C28H39N3O5	497.627		chebi:35618		lincs	LSM-42045;	;formula	C28H39N3O5
chebi:31685				Ibuprofen piconol		Ibuprofen piconol	C19H23NO2				cas	112017-99-9;	;kegg	D01122;	;formula	C19H23NO2
chebi:69182				15,17-Epoxy-16-hydroxy macrolactin A		C24H34O6	[H][C@]12C[C@@H](O)C\\C=C/C=C/[C@@H](O)C\\C=C\\C=C/C(=O)O[C@H](C)CCC\\C=C\\[C@]([H])(O1)[C@@H]2O	InChI=1S/C24H34O6/c1-18-11-5-2-9-15-21-24(28)22(30-21)17-20(26)14-8-3-6-12-19(25)13-7-4-10-16-23(27)29-18/h3-4,6-10,12,15-16,18-22,24-26,28H,2,5,11,13-14,17H2,1H3/b7-4+,8-3-,12-6+,15-9+,16-10-/t18-,19-,20+,21+,22-,24+/m1/s1	YWWAYEWLZVNRNN-CUHPGSETSA-N	418.52320		chebi:25106		pmid	22133265;	;formula	C24H34O6
chebi:91670				3-(2-furanylmethyl)-2-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one		C28H26N2O4	454.518	NGUXXNRCXPZRNX-UHFFFAOYSA-N	CC1=CC=CC=C1OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CC=CO5)OC	InChI=1S/C28H26N2O4/c1-19-8-3-6-12-25(19)34-18-21-16-20(13-14-26(21)32-2)27-29-24-11-5-4-10-23(24)28(31)30(27)17-22-9-7-15-33-22/h3-16,27,29H,17-18H2,1-2H3				lincs	LSM-1508;	;formula	C28H26N2O4
chebi:38655				(S)-2-methylbutyric acid		InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1	(S)-2-methylbutanoic acid	102.13170	C5H10O2	(S)-alpha-methylbutanoic acid	WLAMNBDJUVNPJU-BYPYZUCNSA-N	CC[C@H](C)C(O)=O	(2S)-2-methylbutanoic acid		chebi:37070		beilstein	1720485	3648078;	;cas	1730-91-2;	;gmelin	532948;	;formula	C5H10O2;	;pmid	2026560
chebi:104451				N-[(5S,6S,9S)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		InChI=1S/C26H40N4O5/c1-17-13-30(24(31)15-28(3)4)18(2)16-35-22-12-20(27-25(32)19-8-7-9-19)10-11-21(22)26(33)29(5)14-23(17)34-6/h10-12,17-19,23H,7-9,13-16H2,1-6H3,(H,27,32)/t17-,18-,23+/m0/s1	C26H40N4O5	OGUHNRNBJHRPNW-IUKKYPGJSA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	488.621		chebi:24995		lincs	LSM-15815;	;formula	C26H40N4O5
chebi:105785				LSM-17147		CCCCOC(=O)C1=C(C2=C3CC(OCC3=C(N=C2S1)N4CCOCC4)(C)C)N	419.540	RZSOLLZIZJVIMQ-UHFFFAOYSA-N	C21H29N3O4S	InChI=1S/C21H29N3O4S/c1-4-5-8-27-20(25)17-16(22)15-13-11-21(2,3)28-12-14(13)18(23-19(15)29-17)24-6-9-26-10-7-24/h4-12,22H2,1-3H3				lincs	LSM-17147;	;formula	C21H29N3O4S
chebi:39458				(+)-isopilocarpine		(3R,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one	beta-pilocarpine	208.25702	3-isopilocarpine	InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10+/m0/s1	QCHFTSOMWOSFHM-WCBMZHEXSA-N	(+)-isopilocarpine	CC[C@@H]1[C@H](COC1=O)Cc1cncn1C	C11H16N2O2		chebi:39459		beilstein	86188;	;cas	531-35-1;	;lincs	LSM-15522;	;formula	C11H16N2O2
chebi:79008				(R)-nicotinium(1+)		163.23900	(R)-nicotine	(2R)-1-methyl-2-(pyridin-3-yl)pyrrolidinium	C10H15N2	C[NH+]1CCC[C@@H]1c1cccnc1	SNICXCGAKADSCV-SNVBAGLBSA-O	InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m1/s1				metacyc	R-NICOTINE;	;formula	C10H15N2
chebi:122932				1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C27H31F3N4O5/c1-33-8-10-34(11-9-33)24(36)14-19-13-21-20-12-18(6-7-22(20)39-25(21)23(15-35)38-19)32-26(37)31-17-4-2-16(3-5-17)27(28,29)30/h2-7,12,19,21,23,25,35H,8-11,13-15H2,1H3,(H2,31,32,37)/t19-,21-,23-,25+/m0/s1	548.555	CN1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F	C27H31F3N4O5	CWTFRDOIHJRUHI-YALMDMJRSA-N				lincs	LSM-34375;	;formula	C27H31F3N4O5
chebi:102080				N-[(2R,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridinecarboxamide		VBSGUKREVIUPDG-AYBZRNKSSA-N	C1C[C@@H]([C@@H](O[C@H]1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CO)NC(=O)C3=CC=CC=N3	453.941	InChI=1S/C20H24ClN3O5S/c21-14-4-7-16(8-5-14)30(27,28)23-12-10-15-6-9-17(19(13-25)29-15)24-20(26)18-3-1-2-11-22-18/h1-5,7-8,11,15,17,19,23,25H,6,9-10,12-13H2,(H,24,26)/t15-,17+,19+/m1/s1	C20H24ClN3O5S				lincs	LSM-13440;	;formula	C20H24ClN3O5S
chebi:59367				scalarane		C25H44	GVFFAMRIFGYUEO-NWZCTALXSA-N	4,4,8,17,17a-pentamethyl-17a-homoandrostane	344.61690	CC1CCC2[C@](C)(CCC3[C@@]4(C)CCCC(C)(C)C4CC[C@@]23C)C1C	InChI=1S/C25H44/c1-17-9-10-20-23(5,18(17)2)15-12-21-24(6)14-8-13-22(3,4)19(24)11-16-25(20,21)7/h17-21H,8-16H2,1-7H3/t17?,18?,19?,20?,21?,23-,24+,25+/m1/s1				formula	C25H44
chebi:112328				N,N-dimethylsulfamic acid [3-[(4-methoxyanilino)-oxomethyl]phenyl] ester		C16H18N2O5S	InChI=1S/C16H18N2O5S/c1-18(2)24(20,21)23-15-6-4-5-12(11-15)16(19)17-13-7-9-14(22-3)10-8-13/h4-11H,1-3H3,(H,17,19)	LUXUEXDAQBVPHW-UHFFFAOYSA-N	350.391	CN(C)S(=O)(=O)OC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)OC		chebi:22702		lincs	LSM-23740;	;formula	C16H18N2O5S
chebi:105683				3-(2-chlorophenyl)-N-cyclohexyl-5-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-isoxazolecarboxamide		InChI=1S/C26H25ClN4O3/c1-17-23(24(29-33-17)20-14-8-9-15-21(20)27)26(32)31(19-12-6-3-7-13-19)16-22-28-25(30-34-22)18-10-4-2-5-11-18/h2,4-5,8-11,14-15,19H,3,6-7,12-13,16H2,1H3	476.956	NCPIYWXWRWXBOZ-UHFFFAOYSA-N	CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N(CC3=NC(=NO3)C4=CC=CC=C4)C5CCCCC5	C26H25ClN4O3				lincs	LSM-17046;	;formula	C26H25ClN4O3
chebi:105332				1-acetyl-N-propyl-3,4-dihydro-2H-quinoline-6-sulfonamide		InChI=1S/C14H20N2O3S/c1-3-8-15-20(18,19)13-6-7-14-12(10-13)5-4-9-16(14)11(2)17/h6-7,10,15H,3-5,8-9H2,1-2H3	CCCNS(=O)(=O)C1=CC2=C(C=C1)N(CCC2)C(=O)C	296.387	KKHMZTFYFSTEGX-UHFFFAOYSA-N	C14H20N2O3S				lincs	LSM-16695;	;formula	C14H20N2O3S
chebi:69059				6-Bromo-N-methyltryptamine		2-(6-bromo-1H-indol-3-yl)-N-methylethanamine	253.13800	CNCCc1c[nH]c2cc(Br)ccc12	InChI=1S/C11H13BrN2/c1-13-5-4-8-7-14-11-6-9(12)2-3-10(8)11/h2-3,6-7,13-14H,4-5H2,1H3	C11H13BrN2	DZAHGJRRYXTGNV-UHFFFAOYSA-N				pmid	21939218;	;formula	C11H13BrN2
chebi:94905				N-[(3R,9R,10S)-9-[[[anilino(oxo)methyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		LCGKYSOTAAWDQI-IULAASEQSA-N	C36H52N4O6	636.823	InChI=1S/C36H52N4O6/c1-25-22-40(26(2)24-41)35(43)31-21-30(37-34(42)28-14-7-5-8-15-28)18-19-32(31)46-27(3)13-11-12-20-45-33(25)23-39(4)36(44)38-29-16-9-6-10-17-29/h6,9-10,16-19,21,25-28,33,41H,5,7-8,11-15,20,22-24H2,1-4H3,(H,37,42)(H,38,44)/t25-,26-,27+,33-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4		chebi:24995		lincs	LSM-6124;	;formula	C36H52N4O6
chebi:92563				2,3-diphenyl-6-quinoxalinecarboxylic acid		C21H14N2O2	326.349	InChI=1S/C21H14N2O2/c24-21(25)16-11-12-17-18(13-16)23-20(15-9-5-2-6-10-15)19(22-17)14-7-3-1-4-8-14/h1-13H,(H,24,25)	C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=CC=C4	LFWGZXMTCUOPFI-UHFFFAOYSA-N				lincs	LSM-2706;	;formula	C21H14N2O2
chebi:61895				beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)		beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol	D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol	C42H74N2O22P2(C5H8)n	beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate		chebi:15926		pmid	11278778	15987956	19929855	15044395	19282279;	;formula	C42H74N2O22P2(C5H8)n
chebi:6005				Isoetharine		HUYWAWARQUIQLE-UHFFFAOYSA-N	C13H21NO3	CCC(NC(C)C)C(O)c1ccc(O)c(O)c1	239.311	Isoetharine	InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3		chebi:33567		cas	530-08-5;	;lincs	LSM-4374;	;kegg	C07053	D04625;	;formula	C13H21NO3
chebi:62399				Gly-Ala(thiazol-4-yl)-Ala-Gly-Phe(3-Me)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cscn1)NC(=O)CN)C(O)=O	C71H109N19O28S	glycyl-3-(1,3-thiazol-4-yl)-L-alanyl-L-alanylglycyl-3-methyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	GlyAla(thiazol-4-yl)AlaGlyPhe(3-Me)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr	InChI=1S/C71H109N19O28S/c1-34-8-6-9-37(22-34)23-45(85-53(97)27-76-61(106)35(2)81-67(112)46(84-50(94)26-74)24-38-32-119-33-80-38)68(113)87-41(13-12-39(25-73)117-71-60(105)59(104)58(103)48(31-91)118-71)63(108)78-29-51(95)82-43(15-18-55(99)100)65(110)86-42(14-17-49(75)93)64(109)79-30-54(98)90-21-7-11-47(90)69(114)88-40(10-4-5-20-72)62(107)77-28-52(96)83-44(16-19-56(101)102)66(111)89-57(36(3)92)70(115)116/h6,8-9,22,32-33,35-36,39-48,57-60,71,91-92,103-105H,4-5,7,10-21,23-31,72-74H2,1-3H3,(H2,75,93)(H,76,106)(H,77,107)(H,78,108)(H,79,109)(H,81,112)(H,82,95)(H,83,96)(H,84,94)(H,85,97)(H,86,110)(H,87,113)(H,88,114)(H,89,111)(H,99,100)(H,101,102)(H,115,116)/t35-,36+,39+,40-,41-,42-,43-,44-,45-,46-,47-,48+,57-,58-,59-,60+,71+/m0/s1	GA(thiazol-4-yl)AGF(3-Me)K(5-GalO)GEQGPKGET	1708.80100	GZFVMHQYMNDRFD-SNMXYFHVSA-N		chebi:24396		pmid	21423632;	;formula	C71H109N19O28S
chebi:105379				N-(3-cyano-2-thiophenyl)-2-[(1-methyl-2-imidazolyl)thio]acetamide		CN1C=CN=C1SCC(=O)NC2=C(C=CS2)C#N	278.356	InChI=1S/C11H10N4OS2/c1-15-4-3-13-11(15)18-7-9(16)14-10-8(6-12)2-5-17-10/h2-5H,7H2,1H3,(H,14,16)	C11H10N4OS2	VLOBVPWHRDRZQF-UHFFFAOYSA-N				lincs	LSM-16742;	;formula	C11H10N4OS2
chebi:128489				N'-(2-aminophenyl)-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		InChI=1S/C38H48F3N5O5/c1-25-21-46(26(2)24-47)37(50)20-28-19-30(43-35(48)11-5-4-6-12-36(49)44-32-10-8-7-9-31(32)42)17-18-33(28)51-34(25)23-45(3)22-27-13-15-29(16-14-27)38(39,40)41/h7-10,13-19,25-26,34,47H,4-6,11-12,20-24,42H2,1-3H3,(H,43,48)(H,44,49)/t25-,26+,34+/m1/s1	711.815	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	C38H48F3N5O5	STCNQGKHPZHYJD-BCIXQDHQSA-N				lincs	LSM-40043;	;formula	C38H48F3N5O5
chebi:79606				3-Hydroxyestra-1,3,5(10),7-tetraene-16,17-dione 16-oxime		C[C@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@H]1C\\C(=N/O)C2=O	InChI=1S/C18H19NO3/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19-22)17(18)21/h3-5,8,13,15,20,22H,2,6-7,9H2,1H3/b19-16+/t13-,15+,18+/m1/s1	297.34840	C18H19NO3	MEBIIZZKMNMOCQ-LDKZRRNGSA-N		chebi:35789		kegg	C15087;	;formula	C18H19NO3
chebi:100733				LSM-12107		C25H24FN3O4	VJGVMCSFSOLAAN-KZKAQZJJSA-N	449.475	COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)F)[C@H]1N2CC5=CN=CC=C5)CO	InChI=1S/C25H24FN3O4/c1-33-25(32)22-19(14-30)21-13-29-20(23(22)28(21)12-15-3-2-10-27-11-15)9-8-18(24(29)31)16-4-6-17(26)7-5-16/h2-11,19,21-23,30H,12-14H2,1H3/t19-,21-,22+,23+/m0/s1				lincs	LSM-12107;	;formula	C25H24FN3O4
chebi:16764		chebi:14110	chebi:12145	chebi:40181	chebi:4403	chebi:20610		2'-deoxy-5-methyl-5'-cytidylic acid		2'-deoxy-5-methyl-5'-cytidylic acid	2'-Deoxy-5-methylcytidine 5'-monophosphate	RGDVNLHBCKWZDA-XLPZGREQSA-N	Deoxy-5-methylcytidylic acid	C10H16N3O7P	5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE	InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)nc1N	5-Methyldeoxycytidine 5'-phosphate	321.22382	Deoxy-5-methylcytidylate		chebi:36995		cas	2498-41-1;	;pdbechem	5CM;	;kegg	C03495;	;formula	C10H16N3O7P
chebi:113407				4-fluoro-N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		OOPGLCWBUZVAMU-FIKGOQFSSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO	InChI=1S/C22H32FN5O5S/c1-16-12-27(17(2)14-29)22(30)5-4-10-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,11,16-17,21,29H,4-5,10,12-15H2,1-3H3/t16-,17-,21-/m0/s1	C22H32FN5O5S	497.585		chebi:24995		lincs	LSM-24817;	;formula	C22H32FN5O5S
chebi:57935				oxidized Watasenia luciferin(2-)		[O-]S(=O)(=O)Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(OS([O-])(=O)=O)cc2)cc1	569.56300	oxidised Watasenia luciferin(2-)	InChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)/p-2	4-(6-benzyl-5-{[4-(sulfonatooxy)phenyl]acetamido}pyrazin-2-yl)phenyl sulfate	oxidized Watasenia luciferin dianion	oxidised Watasenia luciferin dianion	OIGFBCOUXJVZJQ-UHFFFAOYSA-L	C25H19N3O9S2		chebi:58958		metacyc	OXIDIZED-WATASEMIA-LUCIFERIN;	;formula	C25H19N3O9S2
chebi:82835				(5Z,11Z,14Z,17Z)-icosatetraenoic acid		InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,15-16H,2,5,8,11-14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,16-15-	JDKIKEYFSJUYJZ-OUJQXAOTSA-N	CC\\C=C/C\\C=C/C\\C=C/CCCC\\C=C/CCCC(O)=O	C20:4n-3,6,9,15	all-cis-5,11,14,17-icosatetraenoic acid	Juniperonic acid	304.46690	C20H32O2	5Z,11Z,14Z,17Z-eicosatetraenoic acid	all-cis-5,11,14,17-eicosatetraenoic acid	(5Z,11Z,14Z,17Z)-eicosatetraenoic acid		chebi:36033		pmid	24659112	22908582	17451430	18758077;	;formula	C20H32O2;	;lipid_maps_instance	LMFA01030394
chebi:93560				10,10-bis[(2-fluoro-4-pyridinyl)methyl]-9-anthracenone		412.432	C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2(CC4=CC(=NC=C4)F)CC5=CC(=NC=C5)F	InChI=1S/C26H18F2N2O/c27-23-13-17(9-11-29-23)15-26(16-18-10-12-30-24(28)14-18)21-7-3-1-5-19(21)25(31)20-6-2-4-8-22(20)26/h1-14H,15-16H2	C26H18F2N2O	MUJBUUDUXGDXLW-UHFFFAOYSA-N				lincs	LSM-3999;	;formula	C26H18F2N2O
chebi:27020				tolualdehyde		tolualdehydes		chebi:22698		
chebi:27381		chebi:853	chebi:19277		2,2',3-trihydroxydiphenyl ether		218.20540	C12H10O4	2,3,2'-trihydroxydiphenyl ether	3-(2-hydroxyphenoxy)catechol	3-(2-hydroxyphenoxy)benzene-1,2-diol	InChI=1S/C12H10O4/c13-8-4-1-2-6-10(8)16-11-7-3-5-9(14)12(11)15/h1-7,13-15H	XEAZDMSYJLCYDK-UHFFFAOYSA-N	Oc1ccccc1Oc1cccc(O)c1O	2,2',3-Trihydroxydiphenylether		chebi:35618		cas	128292-53-5;	;beilstein	11058912;	;kegg	C07733;	;formula	C12H10O4;	;um-bbd_compid	c0429
chebi:60040				alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine(1-)		RPSBVJXBTXEJJG-LURNZOHQSA-M	alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO	InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/p-1/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1	C25H41N2O19	673.59500		chebi:79346	chebi:35757		formula	C25H41N2O19
chebi:112473				3-(1,3-benzodioxol-5-yl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		DEGZSTUNWMGQCY-JLHGSKIFSA-N	C24H34N6O6	502.564	InChI=1S/C24H34N6O6/c1-16-10-30(17(2)13-31)23(32)5-4-8-29-11-19(26-27-29)14-34-22(16)12-28(3)24(33)25-18-6-7-20-21(9-18)36-15-35-20/h6-7,9,11,16-17,22,31H,4-5,8,10,12-15H2,1-3H3,(H,25,33)/t16-,17+,22+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-23885;	;formula	C24H34N6O6
chebi:37207				cis-3-dodecenoic acid		3-cis-Dodecen-carbonsaeure	C12H22O2	InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)/b10-9-	(Z)-dodec-3-enoic acid	cis-dodec-3-enoic acid	198.30188	C12:1, n-9 cis	Dodecen-(3)-saeure	(3Z)-dodec-3-enoic acid	12:1, n-9 cis	(Z)-3-dodecenoic acid	XZJZNZATFHOMSJ-KTKRTIGZSA-N	CCCCCCCC\\C=C/CC(O)=O		chebi:38373		beilstein	2325564;	;pmid	3943313;	;formula	C12H22O2;	;reaxys	2325564
chebi:39180				1-nitroguanidine		1-nitroguanidine	NC(=N)N[N+]([O-])=O	104.06810	InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)	CH4N4O2	IDCPFAYURAQKDZ-UHFFFAOYSA-N		chebi:39179		beilstein	1756640;	;gmelin	164455;	;formula	CH4N4O2
chebi:72094				phosphatidylserine 44:2(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS 44:2	PS(44:2)	899.2479	phosphatidylserine(44:2)	C50H93NO10P		chebi:57262		formula	C50H93NO10P
chebi:64629				2-(4-iodo-2,5-dimethoxyphenyl)-1-methylethylamine		1-(4-Iodo-2,5-dimethoxyphenyl)-2-aminopropane	321.15470	BGMZUEKZENQUJY-UHFFFAOYSA-N	C11H16INO2	2,5-Dimethoxy-4-iodoamphetamine	4-DOI	4-Iodo-2,5-dimethoxyphenylisopropylamine	COc1cc(CC(C)N)c(OC)cc1I	2,5-Dimethoxy-4-iodophenylisopropylamine	1-(2,5-Dimethoxy-4-iodophenyl)-2-aminopropane	InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3	1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine		chebi:51681		cas	64584-34-5;	;reaxys	2727017;	;formula	C11H16INO2
chebi:122525				1-(3,5-dichlorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H30Cl2N4O4	509.426	WLELUPNUISGFRW-KIMHZCHSSA-N	InChI=1S/C24H30Cl2N4O4/c1-14-11-27-15(2)13-34-21-10-18(5-6-20(21)23(31)30(3)12-22(14)33-4)28-24(32)29-19-8-16(25)7-17(26)9-19/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15+,22-/m0/s1	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-33968;	;formula	C24H30Cl2N4O4
chebi:36617				cinnoline		alpha-phenodiazine	cinnoline	benzo[c]pyridazine	1,2-benzodiazine	130.14672	WCZVZNOTHYJIEI-UHFFFAOYSA-N	InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6H	benzopyridazine	C8H6N2	c1ccc2nnccc2c1	1,2-diazanaphthalene				wikipedia	Cinnoline;	;beilstein	109227;	;gmelin	1126565;	;formula	C8H6N2;	;cas	253-66-7;	;reaxys	109227
chebi:122590				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		OXTPNGYEOOIGNP-UMEGOILYSA-N	C27H38N4O4	482.616	InChI=1S/C27H38N4O4/c1-6-9-26(32)29-21-11-12-23-24(14-21)35-18-20(3)31(16-22-10-7-8-13-28-22)15-19(2)25(34-5)17-30(4)27(23)33/h7-8,10-14,19-20,25H,6,9,15-18H2,1-5H3,(H,29,32)/t19-,20-,25-/m1/s1	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=CC=N3)C)OC)C		chebi:24995		lincs	LSM-34033;	;formula	C27H38N4O4
chebi:83636				(S)-dinoseb		OWZPCEFYPSAJFR-LURJTMIESA-N	CC[C@H](C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O	InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3/t6-/m0/s1	C10H12N2O5	240.21270	2-[(2S)-butan-2-yl]-4,6-dinitrophenol		chebi:83632		reaxys	3211811;	;formula	C10H12N2O5
chebi:17292		chebi:21173	chebi:528	chebi:5242	chebi:11165		beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	paragloboside (beta 1->3)	N-[(2S,3R,4E)-1-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-3-hydroxyoctadec-4-en-2-yl]alkanamide	Paragloboside	C45H79N2O23R	beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-acylsphing-4-enine	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	1016.10840	(Gal)2 (Glc)1 (GlcNAc)1 (Cer)1	lactotetraosylceramide	1,3-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide	Lc4Cer	lactotetraosyl ceramide	beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	Ceramidetetrasaccharide		chebi:20971	chebi:90800		kegg	G01469	C04910	G00037;	;pmid	2960671	7574700	1373469	9111138;	;formula	C45H79N2O23R
chebi:84372				N-tricosanoylsphingosine		C41H81NO3	InChI=1S/C41H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,39-40,43-44H,3-33,35,37-38H2,1-2H3,(H,42,45)/b36-34+/t39-,40+/m0/s1	Cer(d18:1/23:0)	CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCCCCC	N-(tricosanoyl)-sphing-4-enine	NAJHAHQNQCNWOP-PUYNVXOJSA-N	N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosanamide	636.08670		chebi:52639		formula	C41H81NO3;	;lipid_maps_instance	LMSP02010021
chebi:87129				TDP-actinospectose		QCYCUBSBNNSHPN-UAELIUPZSA-N	TDP-3-keto-4,6-dideoxyglucose	C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O1	5-methyluridine 5'-[3-(4,6-dideoxy-alpha-D-erythro-hexopyranos-3-ulosyl) dihydrogen diphosphate]	C16H24N2O15P2	546.31370	InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-13(6)23)14-12(22)11(21)9(31-14)5-29-34(25,26)33-35(27,28)32-15-10(20)8(19)3-7(2)30-15/h4,7,9-12,14-15,20-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,9-,10-,11-,12-,14-,15-/m1/s1				reaxys	10503719;	;formula	C16H24N2O15P2
chebi:31396				Cibenzoline succinate		Cipralan	Cibenzoline succinate	Cifenlilne succinate	C18H18N2.C4H6O4				cas	100678-32-8;	;kegg	D01455;	;formula	C18H18N2.C4H6O4
chebi:127014				2-(dimethylamino)-1-[(2S,3S)-2-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		367.465	C17H25N3O4S	ZCHHZBZNAHNPFR-ZBFHGGJFSA-N	CN(C)CC(=O)N1CC2(C1)[C@H]([C@H](N2S(=O)(=O)C)CO)C3=CC=CC=C3	InChI=1S/C17H25N3O4S/c1-18(2)9-15(22)19-11-17(12-19)16(13-7-5-4-6-8-13)14(10-21)20(17)25(3,23)24/h4-8,14,16,21H,9-12H2,1-3H3/t14-,16+/m1/s1				lincs	LSM-38577;	;formula	C17H25N3O4S
chebi:133757				fonsecinone C		XWHLKURAEUPHAB-UHFFFAOYSA-N	C32H28O11	C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(CC(O3)(C)O)=O)C=4C(=C5C(=CC4OC)C=C(C6=C5OC(=CC6=O)C)O)OC)OC	588.559	InChI=1S/C32H28O11/c1-13-7-17(33)25-18(34)8-14-9-20(39-4)27(29(41-6)22(14)30(25)42-13)24-16-10-15(38-3)11-21(40-5)23(16)28(36)26-19(35)12-32(2,37)43-31(24)26/h7-11,34,36-37H,12H2,1-6H3	9-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3,4-dihydro-2H-naphtho[2,3-b]pyran-10-yl)-5-hydroxy-8,10-dimethoxy-2-methyl-4H-naphtho[1,2-b]pyran-4-one		chebi:35618	chebi:59780	chebi:3992	chebi:76224		reaxys	5209914;	;formula	C32H28O11;	;pmid	21176790	27063778
chebi:3856		chebi:69342		confertin		(3aR-(3aalpha,4abeta,7aalpha,8beta,9aalpha))-4a,8-dimethyl-3-methylene-decahydroazuleno(6,5-b)furan-2,5-dione	C15H20O3	InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10+,11-,12+,15-/m0/s1	(3aR,4aS,7aS,8S,9aR)-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione	(+)-confertin	248.31750	DCKYPAZZUYXYTC-HBKJAXODSA-N	C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1CCC2=O		chebi:76704	chebi:37581	chebi:3992		kegg	C09378;	;formula	C15H20O3	248.31750;	;cas	19908-69-1;	;reaxys	1623491;	;knapsack	C00003237;	;pmid	21894898	8229012	19960415	932363
chebi:71595				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc		[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	ASGIYJFFOLGEPX-SRSRYMLISA-N	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-D-galactose	InChI=1S/C50H82N4O37/c1-13(60)51-25-17(64)5-49(47(77)78,88-39(25)29(68)19(66)7-55)90-41-31(70)21(9-57)83-45(35(41)74)86-37-23(11-59)85-44(27(34(37)73)53-15(3)62)81-12-24-33(72)38(28(43(76)82-24)54-16(4)63)87-46-36(75)42(32(71)22(10-58)84-46)91-50(48(79)80)6-18(65)26(52-14(2)61)40(89-50)30(69)20(67)8-56/h17-46,55-59,64-76H,5-12H2,1-4H3,(H,51,60)(H,52,61)(H,53,62)(H,54,63)(H,77,78)(H,79,80)/t17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42-,43?,44+,45-,46-,49-,50-/m0/s1	Neu5Acalpha2-3Galbeta1-3(Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-6)GalNAc	1331.19070	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-D-GalNAc	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-D-galactopyranose	C50H82N4O37				pmid	19443021;	;formula	C50H82N4O37
chebi:69471				purpurquinone C		C21H20O8	MZHBZSGFVGKNQP-QLAYCGNHSA-N	400.37870	C\\C=C\\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)[C@@]2(O)CO1	(7R,8aS)-8a-hydroxy-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-6,7,8,8a-tetrahydro-1H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate	InChI=1S/C21H20O8/c1-4-5-14-7-12-8-16(24)20(3,19(26)21(12,27)10-28-14)29-18(25)17-11(2)6-13(22)9-15(17)23/h4-9,22-23,27H,10H2,1-3H3/b5-4+/t20-,21-/m1/s1		chebi:36054	chebi:51689		reaxys	21878451;	;formula	C21H20O8;	;pmid	21879714
chebi:63698				(11S,16R)-misoprostol		382.53410	CCCC[C@@](C)(O)C\\C=C\\[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)OC	OJLOPKGSLYJEMD-MROOUZHLSA-N	C22H38O5	InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22+/m0/s1	methyl (8beta,11beta,12alpha,13E,16R)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate		chebi:63691		reaxys	7909809;	;formula	C22H38O5
chebi:97280				LSM-8659		545.627	InChI=1S/C31H35N3O6/c1-20-15-34(21(2)17-35)30(36)26-11-7-6-10-25(26)24-9-5-4-8-22(24)18-38-29(20)16-33(3)31(37)32-23-12-13-27-28(14-23)40-19-39-27/h4-14,20-21,29,35H,15-19H2,1-3H3,(H,32,37)/t20-,21+,29-/m0/s1	C31H35N3O6	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@H](C)CO	APWUXYFXBMGRIO-FONBTEPMSA-N				lincs	LSM-8659;	;formula	C31H35N3O6
chebi:126664				1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-2-methoxyethanone		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](NCC34CCN(CC4)C(=O)COC)CO	C21H29N3O4	AKVLHWMHTBRAST-MRXNPFEDSA-N	387.473	InChI=1S/C21H29N3O4/c1-23-17-10-14(28-3)4-5-15(17)19-20(23)16(11-25)22-13-21(19)6-8-24(9-7-21)18(26)12-27-2/h4-5,10,16,22,25H,6-9,11-13H2,1-3H3/t16-/m1/s1				lincs	LSM-38227;	;formula	C21H29N3O4
chebi:97486				1-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-2-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C27H39N5O4/c1-18(2)29-27(34)30-21-10-11-23-24(13-21)36-17-20(4)32(15-22-9-7-8-12-28-22)14-19(3)25(35-6)16-31(5)26(23)33/h7-13,18-20,25H,14-17H2,1-6H3,(H2,29,30,34)/t19-,20-,25+/m0/s1	C27H39N5O4	497.631	YDXYYDXTJISMJT-ZYLNGJIFSA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3		chebi:24995		lincs	LSM-8865;	;formula	C27H39N5O4
chebi:126281				[(3aS,4R,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(2-fluorophenyl)methanone		434.479	C26H24F2N2O2	CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CC(=CC=C4)F)C(=O)C5=CC=CC=C5F)CO	GKEXEEJLCYEBRL-DCEDVJGZSA-N	InChI=1S/C26H24F2N2O2/c1-29-23-10-9-17(16-5-4-6-18(27)13-16)14-21(23)25-20(24(29)15-31)11-12-30(25)26(32)19-7-2-3-8-22(19)28/h2-10,13-14,20,24-25,31H,11-12,15H2,1H3/t20-,24+,25-/m1/s1				lincs	LSM-37847;	;formula	C26H24F2N2O2
chebi:113498				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		RZJYZFKNZOCSJO-MZKRTTBSSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C)N=N2)[C@H](C)CO	C24H37N5O3	443.583	InChI=1S/C24H37N5O3/c1-18-8-5-6-9-21(18)13-27(4)15-23-19(2)12-29(20(3)16-30)24(31)10-7-11-28-14-22(17-32-23)25-26-28/h5-6,8-9,14,19-20,23,30H,7,10-13,15-17H2,1-4H3/t19-,20+,23-/m0/s1		chebi:24995		lincs	LSM-24905;	;formula	C24H37N5O3
chebi:128601				1-(1,3-benzodioxol-5-yl)-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		561.630	C30H35N5O6	RPGIBJKWWMWOCH-JVAKCPTJSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CN(C)CC5=CC=NC=C5)[C@@H](C)CO	InChI=1S/C30H35N5O6/c1-19-14-35(20(2)17-36)29(37)24-12-22(32-30(38)33-23-5-7-26-27(13-23)40-18-39-26)4-6-25(24)41-28(19)16-34(3)15-21-8-10-31-11-9-21/h4-13,19-20,28,36H,14-18H2,1-3H3,(H2,32,33,38)/t19-,20-,28-/m0/s1				lincs	LSM-40155;	;formula	C30H35N5O6
chebi:101309				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenoxybenzenesulfonamide		InChI=1S/C29H35N3O6S/c1-20-17-30-21(2)19-37-27-16-22(10-15-26(27)29(33)32(3)18-28(20)36-4)31-39(34,35)25-13-11-24(12-14-25)38-23-8-6-5-7-9-23/h5-16,20-21,28,30-31H,17-19H2,1-4H3/t20-,21+,28+/m0/s1	553.672	NZYQBFQVYSNMPI-BALWLHIASA-N	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C	C29H35N3O6S		chebi:35618		lincs	LSM-12675;	;formula	C29H35N3O6S
chebi:37615				1-heptyl-2-octylcyclopentane		280.53160	UKVVPDHLUHAJNZ-UHFFFAOYSA-N	C20H40	1-heptyl-2-octylcyclopentane	CCCCCCCCC1CCCC1CCCCCCC	InChI=1S/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3				beilstein	2960533;	;formula	C20H40
chebi:38424				dichloromuconate(2-)		C6H2Cl2O4	dichlorohexa-2,4-dienedioate	dichloromuconate		chebi:28965	chebi:38411		formula	C6H2Cl2O4
chebi:98711				(2R,3S,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-[4-(3-pyridinyl)phenyl]-2-azetidinecarbonitrile		337.373	COCC(=O)N1[C@@H]([C@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CN=CC=C3)CO	C19H19N3O3	InChI=1S/C19H19N3O3/c1-25-12-18(24)22-16(9-20)19(17(22)11-23)14-6-4-13(5-7-14)15-3-2-8-21-10-15/h2-8,10,16-17,19,23H,11-12H2,1H3/t16-,17+,19-/m0/s1	NONDGOMIDWLUNU-SCTDSRPQSA-N				lincs	LSM-10090;	;formula	C19H19N3O3
chebi:16142		chebi:1482	chebi:11777	chebi:19992		3-dehydro-L-gulonic acid		OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C(O)=O	3-dehydro-L-gulonate	3-Dehydro-L-gulonate	L-xylo-hex-3-ulosonic acid	194.13940	C6H10O7	3-dehydro-L-gulonic acid	WTAHRPBPWHCMHW-LWKDLAHASA-N	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/t2-,3+,5-/m0/s1		chebi:33752	chebi:24963		kegg	C00618;	;formula	C6H10O7
chebi:109961				1-[[(4R,5R)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		C24H37N3O5S	UDSHYHUEGCAODY-HMFYCAOWSA-N	479.635	InChI=1S/C24H37N3O5S/c1-5-12-25-24(29)26(4)15-22-17(2)14-27(18(3)16-28)33(30,31)23-11-10-20(13-21(23)32-22)19-8-6-7-9-19/h8,10-11,13,17-18,22,28H,5-7,9,12,14-16H2,1-4H3,(H,25,29)/t17-,18-,22+/m1/s1	CCCNC(=O)N(C)C[C@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CCCC3)[C@H](C)CO)C		chebi:35618		lincs	LSM-21388;	;formula	C24H37N3O5S
chebi:46026				1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hexan-2-yl]thymine		C12H16N2O4	1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hex-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione	[H][C@]12C[C@@]1(CO)[C@@H](O)C[C@@H]2n1cc(C)c(=O)[nH]c1=O	InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)8-2-9(16)12(5-15)3-7(8)12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8+,9+,12+/m1/s1	1-[4-HYDROXY-5-(HYDROXYMETHYL)BICYCLO[3.1.0]HEX-2-YL]-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE	252.26640	north-methanocarbathymidine	NOWRLNPOENZFHP-ARHDFHRDSA-N	1-[(1'S,2'S,4'S,5'R)-4'-hydroxy-5'-(hydroxymethyl)bicyclo[3.1.0]hexan-2'-yl]-5-methylpyrimidine-2,4(1H,3H)-dione		chebi:15734	chebi:35681		pdbechem	TMC;	;pmid	20625519	16304159;	;formula	C12H16N2O4;	;reaxys	6811572
chebi:29293				dihydrogen(.1+)		H2	dihydrogen(1+)	(H2)(.+)	H2+	ZZIJOQHRUPVPQC-UHFFFAOYSA-N	dihydrogen(.1+)	[H][H+]	2.01588	InChI=1S/H2/h1H/q+1				cas	12184-90-6;	;formula	H2
chebi:37157				3-oxodecanoic acid		186.249	3-ketodecanoic acid	YXTHWTPUTHTODU-UHFFFAOYSA-N	beta-ketocapric acid	beta-ketodecanoic acid	C(CCC(CC(=O)O)=O)CCCC	C10H18O3	3-oxodecanoic acid	InChI=1S/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13)	beta-oxodecanoic acid	3-oxocapric acid		chebi:59644	chebi:47881		beilstein	1769971;	;formula	C10H18O3;	;lipid_maps_instance	LMFA01060028
chebi:94270				4-(3-pyridinyloxy)benzene-1,2-dicarbonitrile		C13H7N3O	InChI=1S/C13H7N3O/c14-7-10-3-4-12(6-11(10)8-15)17-13-2-1-5-16-9-13/h1-6,9H	221.215	C1=CC(=CN=C1)OC2=CC(=C(C=C2)C#N)C#N	PLUZIFDYUWBQSQ-UHFFFAOYSA-N		chebi:35618		lincs	LSM-4896;	;formula	C13H7N3O
chebi:100613				LSM-11987		InChI=1S/C33H41N5O5/c1-23-19-38(24(2)21-39)32(40)29-11-7-6-10-28(29)27-9-5-4-8-25(27)22-43-30(23)20-36(3)33(41)35-26-12-13-34-31(18-26)37-14-16-42-17-15-37/h4-13,18,23-24,30,39H,14-17,19-22H2,1-3H3,(H,34,35,41)/t23-,24-,30+/m0/s1	587.710	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC(=NC=C4)N5CCOCC5)[C@@H](C)CO	IOQJCBWFRPGQBJ-FOUYOVOOSA-N	C33H41N5O5		chebi:23665		lincs	LSM-11987;	;formula	C33H41N5O5
chebi:124655				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CNC)[C@@H](C)CO	InChI=1S/C22H28N4O4/c1-14-12-26(15(2)13-27)22(29)17-5-4-6-18(20(17)30-19(14)11-23-3)25-21(28)16-7-9-24-10-8-16/h4-10,14-15,19,23,27H,11-13H2,1-3H3,(H,25,28)/t14-,15-,19-/m0/s1	412.483	IQALWFQIGLFPJZ-DOXZYTNZSA-N	C22H28N4O4		chebi:25529		lincs	LSM-36097;	;formula	C22H28N4O4
chebi:45129		chebi:25332	chebi:45125		methylphosphonic acid		PHOSPHONOMETHYL GROUP	CH5O3P	methanephosphonic acid	96.02236	YACKEPLHDIMKIO-UHFFFAOYSA-N	CP(O)(O)=O	InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)	methylphosphonate	methylphosphonic acid	methyl phosphonic acid				pmid	22936780;	;um-bbd_compid	c0692;	;gmelin	1868;	;formula	96.02236	CH5O3P;	;cas	993-13-5;	;beilstein	1739372;	;metacyc	CPD0-1068;	;reaxys	1739372
chebi:79754				17beta-hydroxy-4alpha-methyl-5alpha-androstan-3-one		C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O	(4alpha,5alpha)-17beta-hydroxy-4-methylandrostan-3-one	InChI=1S/C20H32O2/c1-12-14-5-4-13-15-6-7-18(22)20(15,3)10-8-16(13)19(14,2)11-9-17(12)21/h12-16,18,22H,4-11H2,1-3H3/t12-,13-,14-,15-,16-,18-,19-,20-/m0/s1	C20H32O2	XHGXHTGXZKYMDE-VDBAHQDGSA-N	304.46690	4,5alpha-Dihydro-4alpha-methyltestosterone		chebi:47788		cas	10147-53-2;	;kegg	C15252;	;pmid	7701540;	;formula	C20H32O2;	;reaxys	2535969
chebi:45133		chebi:45132	chebi:35815		pivalic acid		neopentanoic acid	CC(C)(C)C(O)=O	tert-pentanoic acid	dimethylpropionic acid	Pivalinsaeure	PIVALIC ACID	IUGYQRQAERSCNH-UHFFFAOYSA-N	102.13170	C5H10O2	2,2-dimethylpropanoic acid	acido pivalico	acide pivalique	alpha,alpha-dimethylpropionic acid	InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)	2,2-dimethylpropionic acid	acide 2,2-dimethylpropanoique	trimethylacetic acid		chebi:26666	chebi:39417	chebi:62499		wikipedia	Pivalic_acid;	;beilstein	969480;	;pdbechem	PIV;	;hmdb	HMDB41992;	;gmelin	82375;	;formula	102.13170	C5H10O2;	;lipid_maps_instance	LMFA01020073;	;cas	75-98-9;	;reaxys	969480;	;pmid	17724113	22790609	22566287	21509470	16430936
chebi:77352				methymycin(1+)		methymycin	InChI=1S/C25H43NO7/c1-9-20-25(6,30)11-10-19(27)14(2)12-15(3)22(17(5)23(29)32-20)33-24-21(28)18(26(7)8)13-16(4)31-24/h10-11,14-18,20-22,24,28,30H,9,12-13H2,1-8H3/p+1/b11-10+/t14-,15+,16-,17-,18+,20-,21-,22+,24+,25+/m1/s1	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@]1(C)O	HUKYPYXOBINMND-HYUJHOPRSA-O	470.61880	C25H44NO7	(3R,4S,5S,7R,9E,11S,12R)-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranoside				pmid	9831532;	;formula	C25H44NO7;	;metacyc	CPD-13832
chebi:63676				dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose(2-)		CWQDRZJUANNJKC-HYPDDMKDSA-L	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](NC(C)=O)[C@H]1O	dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose	587.36560	InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-2/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1	C18H27N3O15P2				pmid	12740380;	;formula	C18H27N3O15P2
chebi:117884				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide		C30H44FN3O6S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F	InChI=1S/C30H44FN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22-,23+,29+/m0/s1	MEJMTXOOFVGIJM-UJUOIFIWSA-N	593.752		chebi:24995		lincs	LSM-29333;	;formula	C30H44FN3O6S
chebi:64421				dehydroaustinol		C[C@@H]1OC(=O)[C@@]23C(=C)[C@@]4(C)OC(=O)[C@@]12O[C@@]1([C@H]4O)C(=C)[C@]2(CC[C@@]31C)C=CC(=O)OC2(C)C	C25H28O8	456.48500	InChI=1S/C25H28O8/c1-12-21(7)16(27)24-13(2)22(9-8-15(26)31-19(22,4)5)11-10-20(24,6)23(12)17(28)30-14(3)25(23,33-24)18(29)32-21/h8-9,14,16,27H,1-2,10-11H2,3-7H3/t14-,16-,20-,21+,22+,23+,24+,25-/m0/s1	IQBUQLYYAHHCGX-LRSNFHFMSA-N	(1'R,2'S,3S,7'S,8'S,9'R,12'S,13'S)-8'-hydroxy-2,2,2',9',13'-pentamethyl-6',16'-bis(methylene)-6H-spiro[pyran-3,5'-[10,14,17]trioxapentacyclo[7.6.1.1(7,12).0(1,12).0(2,7)]heptadecane]-6,11',15'-trione				pmid	21658102	22329759	21601895	18978088;	;formula	C25H28O8;	;reaxys	6832795
chebi:40114				4-(2-thienyl)butyric acid		C8H10O2S	4-(2-thienyl)butanoic acid	170.22900	InChI=1S/C8H10O2S/c9-8(10)5-1-3-7-4-2-6-11-7/h2,4,6H,1,3,5H2,(H,9,10)	4-thiophen-2-ylbutanoic acid	2-Thiophenebutyric acid	VYTXLSQVYGNWLV-UHFFFAOYSA-N	OC(=O)CCCc1cccs1	gamma-(alpha-thienyl)butyricacid	2-Thiophenebutanoic acid		chebi:25384		pdbechem	4TB;	;formula	C8H10O2S;	;cas	4653-11-6;	;drugbank	DB02434;	;reaxys	127982;	;pmid	11712905
chebi:91217				9,12,13-trihydroxyoctadec-10-enoic acid		C18H34O5	9,12,13-trihydroxyoctadec-10-enoic acid	9,12,13-Trihydroxy-10-octadecenoic acid	MDIUMSLCYIJBQC-YPKPFQOOSA-N	InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13-	9,12,13-Todea	C(C=CC(C(O)CCCCC)O)(O)CCCCCCCC(O)=O	9,12,13-TriHOME(10)	330.460		chebi:15904	chebi:73765		agr	IND44688227;	;formula	C18H34O5;	;lipid_maps_instance	LMFA02000169;	;cas	29907-56-0;	;pmid	27363486	23236817	25457500	22363647	22762994;	;reaxys	22819892
chebi:61666				amidobenzoate		amidobenzoates		chebi:22718		formula	
chebi:63792				epoxyqueuosine		Nucleoside oQ	Nc1nc2n(cc(CN[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4O[C@H]34)c2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	RRCFLRBBBFZLSB-XIFYLAFSSA-N	epoxyqueuosine	InChI=1S/C17H23N5O8/c18-17-20-14-6(15(28)21-17)4(1-19-7-9(25)10(26)13-12(7)30-13)2-22(14)16-11(27)8(24)5(3-23)29-16/h2,5,7-13,16,19,23-27H,1,3H2,(H3,18,20,21,28)/t5-,7-,8-,9-,10-,11-,12-,13+,16-/m1/s1	2-amino-5-({[(1R,2R,3R,4R,5S)-3,4-dihydroxy-6-oxabicyclo[3.1.0]hex-2-yl]amino}methyl)-7-(beta-D-ribofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one	425.39320	7-(5-[(3,4-epoxy-2,5-dihydroxycyclopent-1-yl)amino]methyl)-7-deaza guanosine	C17H23N5O8	Queuosine 2,3-epoxide	oQ		chebi:32955	chebi:50660		pmid	21502530	10810734	3102486	3129401	12533518	12731872;	;formula	C17H23N5O8
chebi:64192				abacavir 5'-carboxylic acid		abacavir carboxylate	(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-ene-1-carboxylic acid	InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19)/t7-,9+/m1/s1	Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@@H](C=C3)C(O)=O)c2n1	C14H16N6O2	abacavir 5'-carboxylate	300.31580	OCSMNHMMTKMVCP-APPZFPTMSA-N	abacavir carboxylic acid	5'-oxoabacavir		chebi:25384		pmid	22032494	11678376;	;formula	C14H16N6O2
chebi:130588				1-[(2S,3S)-2-(hydroxymethyl)-6-[oxo(2-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone		VFSMDQOZXWCDPD-MSOLQXFVSA-N	C20H21N3O3	351.400	InChI=1S/C20H21N3O3/c1-14(25)23-17(11-24)18(15-7-3-2-4-8-15)20(23)12-22(13-20)19(26)16-9-5-6-10-21-16/h2-10,17-18,24H,11-13H2,1H3/t17-,18+/m1/s1	CC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3=CC=CC=N3)C4=CC=CC=C4)CO				lincs	LSM-42137;	;formula	C20H21N3O3
chebi:85482				6-(hexadecan-2-yl)-4-hydroxy-pyran-2-one		2-methylhexadecanoyl triketide pyrone	336.50870	KUYGLUMCPODHIJ-UHFFFAOYSA-N	C21H36O3	6-(hexadecan-2-yl)-4-hydroxy-2H-pyran-2-one	CCCCCCCCCCCCCCC(C)c1cc(O)cc(=O)o1	6-(hexadecan-2-yl)-4-hydroxy-pyran-2-one	InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)20-16-19(22)17-21(23)24-20/h16-18,22H,3-15H2,1-2H3		chebi:85514		reaxys	10198221;	;formula	C21H36O3;	;pmid	15984864
chebi:85254				succinoglucan				chebi:63436		reaxys	11321019;	;formula	;	;pmid	5865123	4311036	18600699
chebi:87324				ethyl (2E)-2-decenoate		trans-2-decenoic acid ethyl ester	C12H22O2	198.30190	ethyl (2E)-dec-2-enoate	InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h10-11H,3-9H2,1-2H3/b11-10+	GNJARWZWODMTDR-ZHACJKMWSA-N	CCCCCCC\\C=C\\C(=O)OCC		chebi:78206		cas	7367-88-6;	;reaxys	1704867;	;formula	C12H22O2
chebi:105997				1-(4-bromo-2-chlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea		356.670	InChI=1S/C13H11BrClN3S/c1-8-3-2-6-16-12(8)18-13(19)17-11-5-4-9(14)7-10(11)15/h2-7H,1H3,(H2,16,17,18,19)	C13H11BrClN3S	CC1=C(N=CC=C1)NC(=S)NC2=C(C=C(C=C2)Br)Cl	KEAKWJXFKMKZFP-UHFFFAOYSA-N				lincs	LSM-17358;	;formula	C13H11BrClN3S
chebi:116986				N'-(4,6-difluoro-1,3-benzothiazol-2-yl)propanehydrazide		CCC(=O)NNC1=NC2=C(C=C(C=C2S1)F)F	ZMGIIGDMINVDNZ-UHFFFAOYSA-N	257.261	C10H9F2N3OS	InChI=1S/C10H9F2N3OS/c1-2-8(16)14-15-10-13-9-6(12)3-5(11)4-7(9)17-10/h3-4H,2H2,1H3,(H,13,15)(H,14,16)				lincs	LSM-28434;	;formula	C10H9F2N3OS
chebi:113747				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-tetrazolyl)acetamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	InChI=1S/C33H39N7O5/c1-23-17-40(24(2)21-41)33(43)16-26-15-27(35-32(42)20-39-22-34-36-37-39)11-14-30(26)45-31(23)19-38(3)18-25-9-12-29(13-10-25)44-28-7-5-4-6-8-28/h4-15,22-24,31,41H,16-21H2,1-3H3,(H,35,42)/t23-,24-,31-/m1/s1	PROAVNUGSAEHPP-OVMXQCPESA-N	C33H39N7O5	613.708		chebi:35618		lincs	LSM-25179;	;formula	C33H39N7O5
chebi:68766				chaetoglocin A		C11H14O5	COc1cc(=O)oc(\\C(CO)=C\\C)c1CO	InChI=1S/C11H14O5/c1-3-7(5-12)11-8(6-13)9(15-2)4-10(14)16-11/h3-4,12-13H,5-6H2,1-2H3/b7-3+	226.22590	DGBMMVBFYMZWHX-XVNBXDOJSA-N	6-[(2E)-1-hydroxybut-2-en-2-yl]-5-(hydroxymethyl)-4-methoxy-2H-pyran-2-one		chebi:75885		reaxys	22515443;	;formula	C11H14O5;	;pmid	20814854
chebi:82100				Isodrin		ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H]4C[C@@H](C=C4)[C@@H]3[C@@]1(Cl)C2(Cl)Cl	InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5-,6-,7+,10+,11+/m1/s1	QBYJBZPUGVGKQQ-KCHUEWMZSA-N	C12H8Cl6	364.91000				cas	465-73-6;	;kegg	C18961;	;formula	C12H8Cl6
chebi:27745		chebi:9869	chebi:27199		undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine		C94H156N8O26P2	Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine	undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine		chebi:27194		kegg	C05889;	;formula	C94H156N8O26P2
chebi:1159				2-hydroxyethylphosphonic acid		2-hydroxyethanephosphonic acid	SEHJHHHUIGULEI-UHFFFAOYSA-N	2-Hydroxyethylphosphonate	InChI=1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)	C2H7O4P	OCCP(O)(O)=O	126.04830	(2-hydroxyethyl)phosphonic acid				pdbechem	2HE;	;kegg	C06451;	;formula	C2H7O4P;	;cas	22987-21-9;	;reaxys	1751212;	;knapsack	C00000916
chebi:34443				4-t-Butylbenzoic acid		CC(C)(C)c1ccc(cc1)C(O)=O	178.228	C11H14O2	InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)	p-tert-Butylbenzoic acid	4-t-Butylbenzoic acid	KDVYCTOWXSLNNI-UHFFFAOYSA-N				cas	98-73-7;	;kegg	C14535;	;formula	C11H14O2
chebi:82763				1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphate		C40H71O8P	InChI=1S/C40H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,38H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H2,43,44,45)/b13-11-,19-17-,23-21-,29-27-/t38-/m1/s1	PA(17:0/20:4(5Z,8Z,11Z,14Z))	1-heptadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphate	SPYZTQDHIWEAMO-HGDFTCGVSA-N	1-heptadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphate	GPA(17:0/5Z,8Z,11Z,14Z-20:4)	(2R)-1-(heptadecanoyloxy)-3-(phosphonooxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	PA(17:0/20:4)	710.96070	1-heptadecanoyl, 2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC		chebi:75112		formula	C40H71O8P;	;lipid_maps_instance	LMGP10010003
chebi:113104				4-[(5-methyl-2-furanyl)methylidene]-3-(4-methylphenyl)-5-isoxazolone		CC1=CC=C(C=C1)C2=NOC(=O)C2=CC3=CC=C(O3)C	UCAWQQVUBVYQQD-UHFFFAOYSA-N	InChI=1S/C16H13NO3/c1-10-3-6-12(7-4-10)15-14(16(18)20-17-15)9-13-8-5-11(2)19-13/h3-9H,1-2H3	267.280	C16H13NO3				lincs	LSM-24514;	;formula	C16H13NO3
chebi:50700				5-methylthiopentanaldoxime		KNFFJJFEYQLINT-UHFFFAOYSA-N	147.23956	5-(methylsulfanyl)pentanal oxime	InChI=1S/C6H13NOS/c1-9-6-4-2-3-5-7-8/h5,8H,2-4,6H2,1H3	C6H13NOS	[H]C(CCCCSC)=NO	5-methylthiopentanaldoxime		chebi:82744		beilstein	1925771;	;kegg	C17245;	;formula	C6H13NOS
chebi:65002				3-ammonio-2,3-dideoxy-scyllo-inosose(1+)		[NH3+][C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C6H11NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-6,9-11H,1,7H2/p+1/t2-,4+,5-,6-/m0/s1	3-amino-2,3-dideoxy-scyllo-inosose	162.16380	C6H12NO4	FSUGCKMUTGKWIE-YGIVHSIPSA-O	3-amino-2,3-dideoxy-scyllo-inosose(1+)	(1S,2R,3S,4R)-2,3,4-trihydroxy-5-oxocyclohexanaminium	3-ammonio-2,3-dideoxy-scyllo-inosose				metacyc	CPD-14123;	;formula	C6H12NO4
chebi:68701				2-(2',3-epoxy-1',3'-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde		InChI=1S/C19H22O3/c1-4-5-6-7-15-11-16-17(12-20)19(21)14(9-8-13(2)3)10-18(16)22-15/h6-8,10-12,21H,4-5,9H2,1-3H3/b7-6+	SBYYFNVKZGJIPR-VOTSOKGWSA-N	298.37620	C19H22O3	5-hydroxy-6-(3-methylbut-2-en-1-yl)-2-[(1E)-pent-1-en-1-yl]-1-benzofuran-4-carbaldehyde	CCC\\C=C\\c1cc2c(C=O)c(O)c(CC=C(C)C)cc2o1		chebi:17478		chemspider	23326592;	;pmid	17125234;	;formula	C19H22O3;	;reaxys	15811804
chebi:125432				2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-methylpentanoic acid		537.656	HXOFYGXGSKBHGL-UHFFFAOYSA-N	CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CN=CN1)N	InChI=1S/C24H43N9O5/c1-5-14(4)19(33-20(34)16(25)10-15-11-28-12-30-15)22(36)31-17(7-6-8-29-24(26)27)21(35)32-18(23(37)38)9-13(2)3/h11-14,16-19H,5-10,25H2,1-4H3,(H,28,30)(H,31,36)(H,32,35)(H,33,34)(H,37,38)(H4,26,27,29)	C24H43N9O5		chebi:16670		lincs	LSM-36923;	;formula	C24H43N9O5
chebi:67106				1-deoxysphinganine		(2S,3R)-2-amino-3-hydroxyoctadecane	YRYJJIXWWQLGGV-ZWKOTPCHSA-N	1-deoxy-sphinganine	1-deoxysphinganine (0)	InChI=1S/C18H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h17-18,20H,3-16,19H2,1-2H3/t17-,18+/m0/s1	285.50840	C18H39NO	(2S,3R)-2-aminooctadecan-3-ol	Spisulosine	CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)N		chebi:22478		patent	EP1069894;	;reaxys	1722974;	;pmid	10754202	21942574	18690825;	;formula	C18H39NO;	;lipid_maps_instance	LMSP01080032
chebi:29057		chebi:24954	chebi:14490		keratan		Keratan sulphate	1052.940	Keratan 6'-sulfate	Keratan sulfate	{[(2S,4S,5R,6S)-5-acetamido-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-[(sulfooxy)methyl]-6-{[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-4-yl]oxy}-4-hydroxyoxan-2-yl]methoxy}sulfonic acid	CC(=O)N[C@@H]1[C@H](C[C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O)COS(=O)(=O)O)O)COS(=O)(=O)O)COS(=O)(=O)O)O)COS(=O)(=O)O)O	KXCLCNHUUKTANI-RBIYJLQWSA-N	Keratan 6'-sulphate	Kerato 6'-sulfate	Kerato sulfate	Kerato sulphate	keratan	Kerato 6'-sulphate	InChI=1S/C28H48N2O32S4/c1-8(31)29-15-11(33)3-10(4-52-63(40,41)42)56-26(15)62-24-18(35)13(6-54-65(46,47)48)58-28(21(24)38)60-22-14(7-55-66(49,50)51)59-27(16(19(22)36)30-9(2)32)61-23-17(34)12(5-53-64(43,44)45)57-25(39)20(23)37/h10-28,33-39H,3-7H2,1-2H3,(H,29,31)(H,30,32)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/t10-,11-,12+,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+,23-,24-,25+,26-,27-,28-/m0/s1	C28H48N2O32S4				wikipedia	keratan sulfate;	;kegg	C01431;	;hmdb	HMDB01165;	;formula	C28H48N2O32S4;	;cas	69992-87-6;	;pmid	2056369	2562661	15042600	9208186	9397261	1633632	14711889	6242453	9313390	1710640	2952259	15082343	9054908	2951638	1718441	2957502	2521451	11514545	2100374	2935158;	;metacyc	KERATAN
chebi:125068				LSM-36530		373.516	C1[C@@H]2C([C@@H](N2)CN1CC3=NC=CS3)C4=CC=C(C=C4)C=CC5=CC=CC=C5	InChI=1S/C23H23N3S/c1-2-4-17(5-3-1)6-7-18-8-10-19(11-9-18)23-20-14-26(15-21(23)25-20)16-22-24-12-13-27-22/h1-13,20-21,23,25H,14-16H2/t20-,21+,23?	MGYKNHXYXRUMTQ-TYABSZSSSA-N	C23H23N3S				lincs	LSM-36530;	;formula	C23H23N3S
chebi:93182				N-cyclopropyl-2-[[2-(4-ethoxyphenyl)-5-methyl-4-oxazolyl]methylthio]acetamide		InChI=1S/C18H22N2O3S/c1-3-22-15-8-4-13(5-9-15)18-20-16(12(2)23-18)10-24-11-17(21)19-14-6-7-14/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3,(H,19,21)	C18H22N2O3S	346.446	KJKRTEBDWADQLS-UHFFFAOYSA-N	CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)NC3CC3				lincs	LSM-3506;	;formula	C18H22N2O3S
chebi:120196				3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3-oxanyl]benzamide		C1C[C@H]([C@H](O[C@@H]1CC(=O)NC2=NC=CS2)CO)NC(=O)C3=CC(=CC=C3)F	InChI=1S/C18H20FN3O4S/c19-12-3-1-2-11(8-12)17(25)21-14-5-4-13(26-15(14)10-23)9-16(24)22-18-20-6-7-27-18/h1-3,6-8,13-15,23H,4-5,9-10H2,(H,21,25)(H,20,22,24)/t13-,14+,15+/m0/s1	UAJBNBJNFNTHPJ-RRFJBIMHSA-N	C18H20FN3O4S	393.434				lincs	LSM-31639;	;formula	C18H20FN3O4S
chebi:77410				(4R)-4-hydroxy-L-lysine(1+)		C6H15N2O3	ASYBZHICIMVQII-UHNVWZDZSA-O	(4R)-4-hydroxy-L-lysine	163.19440	(2S,4R)-2,6-diamino-4-hydroxyhexanoic acid(1+)	2,6-diammonio-2,3,5,6-tetradeoxy-D-threo-hexonate	[NH3+]CC[C@@H](O)C[C@H]([NH3+])C([O-])=O	2,6-diazaniumyl-2,3,5,6-tetradeoxy-D-threo-hexonate	InChI=1S/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1				formula	C6H15N2O3
chebi:99482				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		CN1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5	InChI=1S/C24H33N3O5/c1-26-7-9-27(10-8-26)22(29)13-17-12-19-18-11-16(25-24(30)15-3-2-4-15)5-6-20(18)32-23(19)21(14-28)31-17/h5-6,11,15,17,19,21,23,28H,2-4,7-10,12-14H2,1H3,(H,25,30)/t17-,19-,21-,23+/m1/s1	SOARVSRWKWCBLL-LHWDRQQYSA-N	443.537	C24H33N3O5				lincs	LSM-10861;	;formula	C24H33N3O5
chebi:102516				sulfamethoxypyridazine		6-Methoxy-3-sulfanilamidopyridazine	3-Methoxy-6-sulfanylamidopyridazine	4-Amino-N-(6-methoxy-3-pyridazinyl)-benzenesulfonamide	6-Sulfanilamido-3-methoxypyridazine	sulfamethoxipyridazine	C1=CC(=CC=C1N)S(NC2=NN=C(C=C2)OC)(=O)=O	VLYWMPOKSSWJAL-UHFFFAOYSA-N	3-Sulfa-6-methoxypyridazine	3-(4-Aminobenzenesulfonamido)-6-methoxypyridazine	C11H12N4O3S	3-(p-Aminobenzenesulfamido)-6-methoxypyridazine	280.304	3-Sulfanilamido-6-methoxypyridazine	sulfamethoxypyridazine	N(1)-(6-Methoxy-3-pyridazinyl)sulfanilamide	sulfametoxipiridazina	6-Methoxy-3-pyridazinylsulfanilamide	3-p-Aminobenzenesulphonamido-6-methoxypyridazine	Solfametossipiridazina	sulfamethoxypyridazinum	4-amino-N-(6-methoxypyridazin-3-yl)benzenesulfonamide	Sulfametoxipiridazine	Sulphamethoxypyridazine	InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)	3-Sulfanilamide-6-methoxypyridazine		chebi:35358	chebi:87228		beilstein	277076;	;lincs	LSM-5204;	;kegg	D02439;	;gmelin	1443440;	;formula	C11H12N4O3S;	;cas	80-35-3;	;patent	US2712012;	;pmid	6864729	23183348	11431418	13488278	13635077	7486915	13583950	13521763	13615757	13559967	13363378;	;reaxys	277076
chebi:57969				imidazol-4-ylacetate		imidazole-4-acetate	125.10540	[O-]C(=O)Cc1c[nH]cn1	PRJKNHOMHKJCEJ-UHFFFAOYSA-M	InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)/p-1	imidazol-4-ylacetate anion	imidazol-4-ylacetate(1-)	C5H5N2O2		chebi:35757		beilstein	4801777;	;gmelin	464441;	;formula	C5H5N2O2
chebi:84286				3-methoxy-3-methylhexane		methyl 3-methylhexan-3-yl ether	PCSFHUVPGSODTP-UHFFFAOYSA-N	3-methoxy-3-methylhexane	CCCC(C)(CC)OC	C8H18O	130.22790	InChI=1S/C8H18O/c1-5-7-8(3,6-2)9-4/h5-7H2,1-4H3		chebi:25698		reaxys	6081897;	;formula	C8H18O
chebi:120152				1-(2-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]urea		QWOFJLPZBFRYTI-OLMNPRSZSA-N	C20H28FN3O4	InChI=1S/C20H28FN3O4/c21-15-6-2-3-7-16(15)22-20(27)23-17-9-8-14(28-18(17)13-25)12-19(26)24-10-4-1-5-11-24/h2-3,6-7,14,17-18,25H,1,4-5,8-13H2,(H2,22,23,27)/t14-,17-,18+/m1/s1	C1CCN(CC1)C(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3F	393.453				lincs	LSM-31595;	;formula	C20H28FN3O4
chebi:76091				2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion		YWOCITMXHHTBAW-XSQXPFHXSA-N	501.59310	2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphoethanolamine	2-arachidonoyllysophosphatidylethanolamine zwitterion	2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphoethanolamine zwitterion	C25H44NO7P	2-arachidonoyl-GPE	GPE(20:4)	LPE[0:0/20:4(omega-6)] zwitterion	2-azaniumylethyl (2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphate	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+]	InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h6-7,9-10,12-13,15-16,24,27H,2-5,8,11,14,17-23,26H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1		chebi:65213		formula	C25H44NO7P
chebi:57485				carnosine zwitterion		N(alpha)-(beta-alaniniumyl)-L-histidinate	[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C([O-])=O	C9H14N4O3	InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1	(2S)-2-[(3-azaniumylpropanoyl)amino]-3-(1H-imidazol-4-yl)propanoate	carnosine	226.23250	CQOVPNPJLQNMDC-ZETCQYMHSA-N				gmelin	397437;	;formula	C9H14N4O3
chebi:5202				fustin		3,3',4',7-tetrahydroxyflavanone	FNUPUYFWZXZMIE-HUUCEWRRSA-N	[H][C@@]1(O)C(=O)c2ccc(O)cc2O[C@]1([H])c1ccc(O)c(O)c1	(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydro-4H-chromen-4-one	2,3-Dihydrofisetin	288.25218	Fustin	InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15-/m1/s1	C15H12O6		chebi:38742	chebi:48039		wikipedia	Fustin;	;kegg	C01378;	;formula	C15H12O6;	;cas	20725-03-5;	;pmid	22538659	13744045	17603285	19533734;	;knapsack	C00000963
chebi:58249				(S,S,S)-nicotianamine trizwitterion		nicotianamine	(2S)-1-[(3S)-3-{[(3S)-3-azaniumyl-3-carboxylatopropyl]azaniumyl}-3-carboxylatopropyl]azetidinium-2-carboxylate	[NH3+][C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O	InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1	(2S)-1-[(3S)-3-{[(3S)-3-ammonio-3-carboxylatopropyl]ammonio}-3-carboxylatopropyl]azetidinium-2-carboxylate	303.31160	(S,S,S)-nicotianamine zwitterion	C12H21N3O6	KRGPXXHMOXVMMM-CIUDSAMLSA-N				formula	C12H21N3O6
chebi:16091		chebi:4686	chebi:57636	chebi:67131	chebi:23877	chebi:14190		dolichol		dolichol	2,3-dihydropolyprenol	dolichols	(C5H8)nC20H36O	Dolichol	alpha-(4-hydroxy-2-methylbutyl)-omega-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]poly[(2Z)-2-methylbut-2-ene-1,4-diyl]		chebi:26199		kegg	C00381;	;pmid	22717794	8486680	23059969	20637498	14739709	12702274	21570481;	;formula	(C5H8)nC20H36O
chebi:32784				tyrosinate(1-)		OUYCCCASQSFEME-UHFFFAOYSA-M	hydrogen tyrosinate	NC(Cc1ccc(O)cc1)C([O-])=O	C9H10NO3	tyrosine anion	tyrosinate(1-)	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1	2-amino-3-(4-hydroxyphenyl)propanoate	180.18064		chebi:33558		beilstein	4139515	3548387;	;gmelin	329372;	;formula	C9H10NO3
chebi:104831				1-cyclohexyl-3-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C35H53N5O5	InChI=1S/C35H53N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,41H,5-12,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26+,27-,33-/m1/s1	623.827	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	NGSMHOKAGHIENU-GLPSKGHJSA-N		chebi:24995		lincs	LSM-16194;	;formula	C35H53N5O5
chebi:66903				vismodegib		Erivedge	CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1	2-chloro-N-[4-chloro-3-(pyridin-2-yl)phenyl]-4-(methylsulfonyl)benzamide	C19H14Cl2N2O3S	vismodegib	421.29700	vismodegibum	InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)	BPQMGSKTAYIVFO-UHFFFAOYSA-N		chebi:22702		wikipedia	Vismodegib;	;cas	879085-55-9;	;reaxys	12532124;	;formula	C19H14Cl2N2O3S;	;pmid	22844657	22670904	22670903	22718857	22777303	22618984	21602311	22489352	22788238	22679179	21753154	22653209	22805146	21610148	22458643
chebi:50599		chebi:50597	chebi:18846		N(tele)-methyl-L-histidine		Pi-methylhistidine	1-methylhistidine	Cn1cnc(C[C@H](N)C(O)=O)c1	InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1	(2S)-2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid	1-methyl-L-histidine	BRMWTNUJHUMWMS-LURJTMIESA-N	C7H11N3O2	169.18126		chebi:84076	chebi:83822		beilstein	9727;	;hmdb	HMDB00001;	;gmelin	1320034;	;formula	C7H11N3O2	169.18126;	;cas	332-80-9;	;pmid	24164354	23452466	22777757	24681531	23980697	14363188	24783928;	;reaxys	9727
chebi:44785		chebi:44782	chebi:29370		peroxide		peroxide	O2	InChI=1S/O2/c1-2/q-2	PEROXIDE ION	dioxide(2-)	ANAIPYUSIMHBEL-UHFFFAOYSA-N	[O-][O-]	dioxidanediide	[O2](2-)	O2(2-)	31.99880		chebi:33263		pdbechem	PER;	;gmelin	486;	;formula	O2	31.99880
chebi:131228				N-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-2-fluorobenzamide		C15H21FN2O3	InChI=1S/C15H21FN2O3/c16-12-4-2-1-3-11(12)15(20)18-13-6-5-10(7-8-17)21-14(13)9-19/h1-4,10,13-14,19H,5-9,17H2,(H,18,20)/t10-,13+,14+/m0/s1	C1C[C@H]([C@H](O[C@@H]1CCN)CO)NC(=O)C2=CC=CC=C2F	DUQQDWAUZUWJHX-ZLKJLUDKSA-N	296.338				lincs	LSM-13865;	;formula	C15H21FN2O3
chebi:65719				cytosporic acid		InChI=1S/C22H34O6/c1-5-6-7-13(3)17-20(26)19(25)14-10-12(2)11-15(21(27)28)18(14)22(17,4)16(24)8-9-23/h12-15,18,23,26H,5-11H2,1-4H3,(H,27,28)/t12-,13+,14+,15-,18-,22+/m0/s1	[H][C@@]12C[C@H](C)C[C@H](C(O)=O)[C@@]1([H])[C@](C)(C(=O)CCO)C([C@H](C)CCCC)=C(O)C2=O	(1S,3S,4aR,8S,8aS)-7-[(2R)-hexan-2-yl]-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid	(1S,3S,4aR,8S,8aS) 1,2,3,4,4a,5,8,8a-octahydro-6-hydroxy-8-(3-hydroxy-1-oxopropyl)-3,8-dimethyl-7-[(1R)-1-methylpentyl]-5-oxo-1-naphthalenecarboxylic acid	DHAUNSINPICAFU-DSGRLQPCSA-N	394.50180	C22H34O6		chebi:55380	chebi:3992	chebi:15734	chebi:33823	chebi:35951		reaxys	9533928;	;formula	C22H34O6;	;pmid	12713414
chebi:131196				OSU-03012		OSU 03012	C26H19F3N4O	PDK1 inhibitor AR-12	N-{4-[5-(phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}glycinamide	AR 12	AR-12	InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34)	C(=O)(NC1=CC=C(C=C1)N2N=C(C=C2C3=CC=4C(=C5C(=CC4)C=CC=C5)C=C3)C(F)(F)F)CN	460.451	YULUCECVQOCQFQ-UHFFFAOYSA-N				wikipedia	OSU-03012;	;cas	742112-33-0;	;pmid	26787696	23652278	23706161	26419972	25736380	22354011	25482718	25689303	25267669	25103559	25447826	26887051	25546329	26768723;	;formula	C26H19F3N4O;	;reaxys	11001693
chebi:3851				Conchosin B		C17H20O6	InChI=1S/C17H20O6/c1-9-12-5-4-11(8-22-10(2)18)17(21)7-6-13(19)16(17,3)14(12)23-15(9)20/h6-7,11-12,14,21H,1,4-5,8H2,2-3H3/t11-,12+,14-,16+,17-/m1/s1	CC(=O)OC[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]2(C)C(=O)C=C[C@@]12O	NQPJUMKNIKXOLH-BEANVFONSA-N	Conchosin B	320.338		chebi:37667		cas	28625-29-8;	;kegg	C09373;	;knapsack	C00003234;	;formula	C17H20O6
chebi:210				(3S)-3-Hydroxyacyl-hydrolipoate		OC([*])C(=O)[C@@H](CC[C@@H](S)CCS)CC(O)=O	(3S)-3-Hydroxyacyl-hydrolipoate	C10H17O4S2R				kegg	C04031;	;formula	C10H17O4S2R
chebi:100202				N-[(4S,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		InChI=1S/C27H35N3O6/c1-18-14-30(26(32)20-9-7-6-8-10-20)19(2)16-36-23-12-11-21(28-25(31)17-34-4)13-22(23)27(33)29(3)15-24(18)35-5/h6-13,18-19,24H,14-17H2,1-5H3,(H,28,31)/t18-,19-,24-/m0/s1	497.584	JFYAEFCKASRCBE-JXQFQVJHSA-N	C27H35N3O6	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-11579;	;formula	C27H35N3O6
chebi:99880				(2R,3S,4S)-2-cyano-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide		BSUDBHASFVKNIG-ZCNNSNEGSA-N	InChI=1S/C21H27N3O2/c1-2-12-23-21(26)24-18(13-22)20(19(24)14-25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h6,8-11,18-20,25H,2-5,7,12,14H2,1H3,(H,23,26)/t18-,19+,20-/m0/s1	C21H27N3O2	353.459	CCCNC(=O)N1[C@@H]([C@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO				lincs	LSM-11259;	;formula	C21H27N3O2
chebi:89102				PC(20:1(11Z)/18:3(9Z,12Z,15Z))		PC(20:1n9/18:3n3)	PC aa C38:4	Phosphatidylcholine(20:1/18:3)	Phosphatidylcholine(20:1n9/18:3n3)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	(2-{[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Lecithin	Phosphatidylcholine(20:1w9/18:3w3)	1-Eicosenoyl-2-a-linolenoyl-sn-glycero-3-phosphocholine	PC(20:1w9/18:3w3)	GPCho(20:1/18:3)	Phosphatidylcholine(38:4)	PC(20:1/18:3)	GPCho(20:1n9/18:3n3)	1-Eicosenoyl-2-alpha-linolenoyl-sn-glycero-3-phosphocholine	InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-22,24,44H,6-8,10,12-14,16,18-19,23,25-43H2,1-5H3/b11-9-,17-15-,22-20-,24-21-/t44-/m1/s1	GPCho(20:1w9/18:3w3)	810.137	PC(38:4)	C46H84NO8P	GPCho(38:4)	NOWQIXJSMOBJLS-LMJTUUMUSA-N		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08305;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO8P;	;pmid	24023812
chebi:36478				sphing-8-enine		(2S,3R)-2-aminooctadec-8-ene-1,3-diol	QFTGJVWBKDHFND-ZWKOTPCHSA-N	InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h10-11,17-18,20-21H,2-9,12-16,19H2,1H3/t17-,18+/m0/s1	CCCCCCCCCC=CCCCC[C@@H](O)[C@@H](N)CO	C18H37NO2	299.49190		chebi:26738		formula	C18H37NO2
chebi:87741				(R)-warfarin potassium		InChI=1S/C19H16O4.K/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1/t15-;/m1./s1	WSHYKIAQCMIPTB-XFULWGLBSA-M	346.419	C19H15KO4	[K+].C1=CC=CC2=C1C(=C(C(O2)=O)[C@H](CC(C)=O)C3=CC=CC=C3)[O-]	potassium 2-oxo-3-[(1R)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate				formula	C19H15KO4
chebi:15480		chebi:11728	chebi:19935	chebi:1432	chebi:11729		3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA		InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-13+/t20-,25-,26-,27+,31-/m1/s1	961.76100	Isohexenyl-glutaconyl-CoA	C32H50N7O19P3S	BVEJAKPMABGOEE-JQQGIELXSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[7-methyl-3-(2-oxoethyl)octa-2,6-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	CC(C)=CCC\\C(CC(O)=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-(4-Methylpent-3-en-1-yl)-pent-2-enedioyl-CoA		chebi:19573		kegg	C01291;	;formula	C32H50N7O19P3S
chebi:36327				tubocuraran		tubocuraran	[H][C@@]12Cc3ccc(Oc4cccc5CCN[C@]([H])(Cc6cccc(Oc7ccc(CCN1)c2c7)c6)c45)cc3	InChI=1S/C32H30N2O2/c1-3-22-17-26(5-1)35-27-12-9-23-13-15-33-29(28(23)20-27)18-21-7-10-25(11-8-21)36-31-6-2-4-24-14-16-34-30(19-22)32(24)31/h1-12,17,20,29-30,33-34H,13-16,18-19H2/t29-,30+/m0/s1	C32H30N2O2	474.59280	JYUGMJOCKSHVAU-XZWHSSHBSA-N				formula	C32H30N2O2
chebi:88057				ganglioside GD1(2-)				chebi:79346		formula	
chebi:88432				5-Methyl-2-hexanone		Methyl isopentyl ketone	5-Methylhexan-2-one	Isopentyl methyl ketone	2-hexanone-5-methyl	2-Methyl-5-Hexanone	Isoamyl methyl ketone	InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3	5-Methylhexan-2-one [UN2302] [Flammable liquid]	5-methylhexan-2-one	Ketone, methyl isoamyl	(CH3)2CHCH2CH2COCH3	114.186	C7H14O	FFWSICBKRCICMR-UHFFFAOYSA-N	CC(C)CCC(C)=O	MIAK	Methyl isoamyl ketone	5-Methyl-2-Hexanone	Isobutylacetone		chebi:17087		cas	110-12-3;	;hmdb	HMDB31549;	;pmid	24023812	17314143	24421258;	;formula	C7H14O
chebi:58647				amidinoproclavaminic acid zwitterion		(2S,3R)-5-{[amino(iminiumyl)methyl]amino}-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoate	NC(=[NH2+])NCC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O	MPNWPLYZGCKKFY-VDTYLAMSSA-N	244.24770	C9H16N4O4	InChI=1S/C9H16N4O4/c10-9(11)12-3-1-5(14)7(8(16)17)13-4-2-6(13)15/h5,7,14H,1-4H2,(H,16,17)(H4,10,11,12)/t5-,7+/m1/s1	amidinoproclavaminate				formula	C9H16N4O4
chebi:79863				Descinolone		CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C	C21H27FO5	DYCBAFABWCTLEN-PMVIMZBYSA-N	9-Fluoro-11beta,16alpha,17-trihydroxypregna-1,4-diene-3,20-dione	InChI=1S/C21H27FO5/c1-11(23)21(27)16(25)9-15-14-5-4-12-8-13(24)6-7-18(12,2)20(14,22)17(26)10-19(15,21)3/h6-8,14-17,25-27H,4-5,9-10H2,1-3H3/t14-,15-,16+,17-,18-,19-,20-,21+/m0/s1	378.43450				kegg	C15361;	;formula	C21H27FO5
chebi:62013				glycerol 1-phosphoserine		L-serine 1-phosphoglycerol	C6H14NO8P	1-glycerophosphoserine	N[C@@H](COP(O)(=O)OCC(O)CO)C(O)=O	glycero-1-phosphoserine	Glycerophosphoserine	O-[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]-L-serine	L-Serine 2,3-dihydroxypropyl hydrogen phosphate	ZWZWYGMENQVNFU-AKGZTFGVSA-N	259.15100	InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/t4?,5-/m0/s1		chebi:55491	chebi:83822		cas	26289-09-8;	;metacyc	CPD0-2030;	;formula	C6H14NO8P
chebi:28564		chebi:498	chebi:18883		1,2-didecanoyl-sn-phosphatidylinositol		1,2-didecanoyl-sn-phosphatidylinositol	C29H55O13P	1,2-Didecanoyl-sn-phosphatidylinositol	1,2-Didecanoyl-sn-glycero-3-phosphoinositol		chebi:28874		kegg	C04407;	;formula	C29H55O13P
chebi:101948				LSM-13309		C25H30N4O4	NFKFSUDWHJDXEV-SEIRJHJZSA-N	InChI=1S/C25H30N4O4/c1-28(2)24(32)15-6-3-5-14(11-15)17-9-10-20-22-21(23(31)26-16-7-4-8-16)18(13-30)19(27-22)12-29(20)25(17)33/h3,5-6,9-11,16,18-19,21-22,27,30H,4,7-8,12-13H2,1-2H3,(H,26,31)/t18-,19-,21+,22+/m0/s1	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4)CN3C2=O)CO)C(=O)NC5CCC5	450.531				lincs	LSM-13309;	;formula	C25H30N4O4
chebi:132011				S-butyryl-4'-phosphopantetheine(2-)		C15H27N2O8PS	N-[2-(butanoylsulfanyl)ethyl]-N(3)-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-beta-alaninamide	butanoyl-4'-phosphopantetheine	C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCC	S-butanoyl-4'-phosphopantetheine(2-)	PZIQDUSGQUZEBS-ZDUSSCGKSA-L	butyryl-4'-phosphopantetheine(2-)	InChI=1S/C15H29N2O8PS/c1-4-5-12(19)27-9-8-16-11(18)6-7-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h13,20H,4-10H2,1-3H3,(H,16,18)(H,17,21)(H2,22,23,24)/p-2/t13-/m0/s1	426.424	butanoyl-4'-phosphopantetheine(2-)		chebi:132023		pmid	18799520;	;formula	C15H27N2O8PS
chebi:30920				3-hydroxy-3-methylglutarate(1-)		InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1	NPOAOTPXWNWTSH-UHFFFAOYSA-M	161.13270	4-carboxy-3-hydroxy-3-methylbutanoate	C6H9O5	CC(O)(CC(O)=O)CC([O-])=O		chebi:35695		formula	C6H9O5
chebi:27973		chebi:20174	chebi:1644		D-arabino-hex-3-ulose 6-phosphate		OC[C@@H](O)C(=O)[C@H](O)[C@H](O)COP(O)(O)=O	6-O-phosphono-D-arabino-hex-3-ulose	D-arabino-3-Hexulose 6-phosphate	A-3-H-6-P	D-Arabino-3-hexulose, 6-(dihydrogen phosphate)	260.13580	UZYFNQCWJLIAKE-ZMIZWQJLSA-N	D-arabino-hex-3-ulose 6-(dihydrogen phosphate)	C6H13O9P	D-arabino-6-Phospho-hex-3-ulose	Arabino-3-hexulose-6-phosphate	InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-4,6-9,11H,1-2H2,(H2,12,13,14)/t3-,4-,6-/m1/s1				cas	53010-97-2;	;kegg	C06019;	;formula	C6H13O9P
chebi:103576				N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C32H47N5O6	TYGOPRMPKRHVEQ-CMSZEEODSA-N	InChI=1S/C32H47N5O6/c1-21(2)34-32(41)35-26-10-11-28-27(17-26)31(40)37(23(4)20-38)18-22(3)29(42-16-8-7-9-24(5)43-28)19-36(6)30(39)25-12-14-33-15-13-25/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H2,34,35,41)/t22-,23+,24+,29+/m0/s1	597.747	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3		chebi:24995		lincs	LSM-14920;	;formula	C32H47N5O6
chebi:22357				allo-inositol		1,2,3,4/5,6-cyclohexanehexol	180.15588	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5-,6+	C6H12O6	O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O	(1R,2R,3S,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol	allo-inositol	CDAISMWEOUEBRE-OQYPVSDDSA-N		chebi:24848		cas	643-10-7;	;formula	C6H12O6
chebi:109060				1-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea		CCNC(=S)NN=CC1=CC(=CC=C1)OCC2=C(C=CC=C2Cl)F	365.854	InChI=1S/C17H17ClFN3OS/c1-2-20-17(24)22-21-10-12-5-3-6-13(9-12)23-11-14-15(18)7-4-8-16(14)19/h3-10H,2,11H2,1H3,(H2,20,22,24)	HXRJELCRGDMZQB-UHFFFAOYSA-N	C17H17ClFN3OS		chebi:35618		lincs	LSM-20458;	;formula	C17H17ClFN3OS
chebi:104254				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		GJWLNKOJEVXCCA-GUXCAODWSA-N	C21H35N3O5S	441.587	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C	InChI=1S/C21H35N3O5S/c1-7-10-24-12-15(2)20(28-5)13-23(4)21(25)18-11-17(22-30(6,26)27)8-9-19(18)29-14-16(24)3/h8-9,11,15-16,20,22H,7,10,12-14H2,1-6H3/t15-,16+,20+/m1/s1		chebi:24995		lincs	LSM-15619;	;formula	C21H35N3O5S
chebi:80550				9E-Heptadecenoic acid		9-Heptadecylenic Acid	InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19)/b9-8+	C17H32O2	(9E)-heptadec-9-enoic acid	(E)-Heptadec-9-enoic acid	QSBYPNXLFMSGKH-CMDGGOBGSA-N	CCCCCCC\\C=C\\CCCCCCCC(O)=O	9E-Heptadecenoic acid	268.43480		chebi:15904		cas	1981-50-6;	;kegg	C16536;	;hmdb	HMDB31046;	;pmid	20809147;	;formula	C17H32O2
chebi:15357		chebi:13716	chebi:19487		acetylenedicarboxylate(2-)		2-butynedioate	C4O4	112.04040	[O-]C(=O)C#CC([O-])=O	YTIVTFGABIZHHX-UHFFFAOYSA-L	InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-2	but-2-ynedioate		chebi:28965	chebi:61336		beilstein	3662972;	;kegg	C03248;	;gmelin	325291;	;formula	C4O4;	;reaxys	3662972
chebi:70777				7-hydroxytryptophan		7-hydroxy-DL-tryptophan	NC(Cc1c[nH]c2c(O)cccc12)C(O)=O	InChI=1S/C11H12N2O3/c12-8(11(15)16)4-6-5-13-10-7(6)2-1-3-9(10)14/h1-3,5,8,13-14H,4,12H2,(H,15,16)	220.22460	VQSRKJZICBNQJG-UHFFFAOYSA-N	C11H12N2O3	2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid	7-hydroxytryptophan		chebi:84194		reaxys	17412;	;formula	C11H12N2O3;	;pmid	22770225
chebi:81273				Lappaol A		PYLYQTVVQXPBIJ-OUZJQUPYSA-N	COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1	C30H32O9	InChI=1S/C30H32O9/c1-35-25-11-16(4-6-23(25)32)9-20-19(15-38-30(20)34)8-17-10-21-22(14-31)28(39-29(21)27(12-17)37-3)18-5-7-24(33)26(13-18)36-2/h4-7,10-13,19-20,22,28,31-33H,8-9,14-15H2,1-3H3/t19-,20+,22-,28+/m0/s1	536.56970				kegg	C17684;	;formula	C30H32O9
chebi:60868				DOSPA trifluoroacetate		N-(2-{[N(2),N(5)-bis(3-aminopropyl)ornithyl]amino}ethyl)-N,N-dimethyl-2,3-bis[(9Z)-octadec-9-en-1-yloxy]propan-1-aminium trifluoroacetate	2,3-dioleyloxy-N-[2-(sperminecarboxamido)ethyl]-N,N-dimethyl-1-propanaminium trifluoroacetate	InChI=1S/C54H110N6O3.C2HF3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48-62-51-52(63-49-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)50-60(3,4)47-46-59-54(61)53(58-45-39-42-56)40-37-43-57-44-38-41-55;3-2(4,5)1(6)7/h19-22,52-53,57-58H,5-18,23-51,55-56H2,1-4H3;(H,6,7)/b21-19-,22-20-;	1005.51290	[O-]C(=O)C(F)(F)F.CCCCCCCC\\C=C/CCCCCCCCOCC(C[N+](C)(C)CCNC(=O)C(CCCNCCCN)NCCCN)OCCCCCCCC\\C=C/CCCCCCCC	C56H111F3N6O5	XULFJDKZVHTRLG-JDVCJPALSA-N				reaxys	8386142;	;formula	C56H111F3N6O5
chebi:115277				N-[(5S,6R,9R)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C24H35N3O5	445.553	InChI=1S/C24H35N3O5/c1-6-22(28)25-18-9-10-19-20(11-18)32-14-16(3)27(23(29)17-7-8-17)12-15(2)21(31-5)13-26(4)24(19)30/h9-11,15-17,21H,6-8,12-14H2,1-5H3,(H,25,28)/t15-,16-,21-/m1/s1	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3CC3)C)OC)C	VQXGITUCISALNO-WHSLLNHNSA-N		chebi:24995		lincs	LSM-26734;	;formula	C24H35N3O5
chebi:98493				3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S,3R)-3-methoxy-2-methyl-4-[methyl(oxan-4-ylmethyl)amino]butyl]urea		C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)CC2CCOCC2)OC	C23H38FN3O4	IUSZJOKEOVUDOA-SVMVAKDDSA-N	InChI=1S/C23H38FN3O4/c1-17(22(30-4)15-26(3)14-19-9-11-31-12-10-19)13-27(18(2)16-28)23(29)25-21-7-5-20(24)6-8-21/h5-8,17-19,22,28H,9-16H2,1-4H3,(H,25,29)/t17-,18+,22-/m0/s1	439.565				lincs	LSM-9872;	;formula	C23H38FN3O4
chebi:111224				5-(3-chloroanilino)-3H-1,3,4-thiadiazole-2-thione		SWLINHYKFUPWGE-UHFFFAOYSA-N	C1=CC(=CC(=C1)Cl)NC2=NNC(=S)S2	243.739	C8H6ClN3S2	InChI=1S/C8H6ClN3S2/c9-5-2-1-3-6(4-5)10-7-11-12-8(13)14-7/h1-4H,(H,10,11)(H,12,13)				lincs	LSM-22680;	;formula	C8H6ClN3S2
chebi:10725				trans-Dodec-2-enoyl-[acp]		(2E)-Dodecenoyl-[acp]	CCCCCCCCC\\C=C\\C(=O)S[*]	C12H21OSR	trans-Dodec-2-enoyl-[acp]	trans-Dodec-2-enoyl-[acyl-carrier protein]				kegg	C05758;	;formula	C12H21OSR
chebi:17309		chebi:7946	chebi:26180	chebi:14741		pectin		Pektine	H2O(C6H8O6)n	pectines	pectins	pectinas	Pectin	pectina	poly[(1->4)-alpha-D-GalpA]	Poly(1,4-alpha-D-galacturonide)	Pektin	pectine	pectic substance				wikipedia	Pectin;	;kegg	G10591	D02316	C00714;	;hmdb	HMDB03402;	;formula	H2O(C6H8O6)n;	;cas	9000-69-5;	;reaxys	8539058;	;pmid	17930085	24798790	890983	7960137	10093966	24751282	7446458;	;metacyc	PECTATE
chebi:122029				[2-(3-chlorophenyl)-4-quinolinyl]-[4-(2-pyridinyl)-1-piperazinyl]methanone		FDCALDHWTLPEDY-UHFFFAOYSA-N	InChI=1S/C25H21ClN4O/c26-19-7-5-6-18(16-19)23-17-21(20-8-1-2-9-22(20)28-23)25(31)30-14-12-29(13-15-30)24-10-3-4-11-27-24/h1-11,16-17H,12-15H2	428.914	C1CN(CCN1C2=CC=CC=N2)C(=O)C3=CC(=NC4=CC=CC=C43)C5=CC(=CC=C5)Cl	C25H21ClN4O				lincs	LSM-33472;	;formula	C25H21ClN4O
chebi:128641				1-[(2S,3S)-1-(cyclopropylmethyl)-3-[4-(4-fluorophenyl)phenyl]-2-(hydroxymethyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		394.483	C24H27FN2O2	InChI=1S/C24H27FN2O2/c1-16(29)26-14-24(15-26)23(22(13-28)27(24)12-17-2-3-17)20-6-4-18(5-7-20)19-8-10-21(25)11-9-19/h4-11,17,22-23,28H,2-3,12-15H2,1H3/t22-,23+/m1/s1	MTVJASOJIYMHQI-PKTZIBPZSA-N	CC(=O)N1CC2(C1)[C@H]([C@H](N2CC3CC3)CO)C4=CC=C(C=C4)C5=CC=C(C=C5)F				lincs	LSM-40195;	;formula	C24H27FN2O2
chebi:472552		chebi:47713		5-bromo-2'-deoxyuridine		broxuridina	307.09800	Bromouracil deoxyriboside	broxuridinum	broxuridine	5-Bromodesoxyuridine	InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1	WOVKYSAHUYNSMH-RRKCRQDMSA-N	5-Bromodeoxyuridine	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O	C9H11BrN2O5	5-Bromouracil deoxyriboside	5-Bromouracil-2-deoxyriboside	BrdU	5-Bdu	Bromodeoxyuridine	5-bromo-2'-deoxyuridine		chebi:19255		wikipedia	Bromodeoxyuridine;	;cas	59-14-3;	;pdbechem	U33;	;formula	C9H11BrN2O5	307.09800;	;beilstein	4236087;	;pmid	3950402	17325220	17341060
chebi:89966				PC(P-18:0/14:1(9Z))		InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h13,15,32,35,39H,6-12,14,16-31,33-34,36-38H2,1-5H3/b15-13-,35-32-/t39-/m1/s1	716.025	PC aa C32:1	C([C@@](CO/C=C\\CCCCCCCCCCCCCCCC)(OC(CCCCCCC/C=C\\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	C40H78NO7P	Phosphatidylcholine(18:0/14:1n5)	Phosphatidylcholine(32:1)	PC(18:0/14:1n5)	Lecithin	GPCho(18:0/14:1w5)	YCWPYAHFDSLECT-ZFHQVLSYSA-N	GPCho(32:1)	trimethyl(2-{[(2R)-3-[(1Z)-octadec-1-en-1-yloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium	PC(18:0/14:1)	PC(32:1)	GPCho(18:0/14:1n5)	1-(1-Enyl-stearoyl)-2-myristoleoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:0/14:1)	Phosphatidylcholine(18:0/14:1w5)	PC(18:0/14:1w5)	GPCho(18:0/14:1)		chebi:36313		hmdb	HMDB11237;	;pmid	24023812;	;formula	C40H78NO7P
chebi:91082				5'-phosphonatopyridoxal-6-azobenzene-2,4-disulfonate		InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/p-4	507.349	PNFZSRRRZNXSMF-UHFFFAOYSA-J	C=1(C(=C(C(=NC1N=NC2=CC=C(C=C2S([O-])(=O)=O)S([O-])(=O)=O)C)O)C(=O)[H])COP([O-])(=O)[O-]	PPADS(4-)	C14H10N3O12PS2		chebi:33554		reaxys	8173405;	;formula	C14H10N3O12PS2
chebi:71075				N-octadecadienoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	1-O-beta-D-glucosyl-15-methyl-N-octadecadienoylhexadecasphing-4-enine	C41H75NO8		chebi:70815		formula	C41H75NO8
chebi:112482				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		444.528	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=NC=C3)[C@H](C)CO	InChI=1S/C22H32N6O4/c1-16-12-27(17(2)14-29)21(30)5-4-10-28-19(11-24-25-28)15-32-20(16)13-26(3)22(31)18-6-8-23-9-7-18/h6-9,11,16-17,20,29H,4-5,10,12-15H2,1-3H3/t16-,17-,20-/m1/s1	C22H32N6O4	IGJDKOMBBXSAPT-MBOZVWFJSA-N		chebi:24995		lincs	LSM-23894;	;formula	C22H32N6O4
chebi:82376				Trp-P-1		3-Amino-1,4-dimethyl-5H-pyrido[4,3-b]indole	C13H13N3	Cc1nc(N)c(C)c2[nH]c3ccccc3c12	InChI=1S/C13H13N3/c1-7-12-11(8(2)15-13(7)14)9-5-3-4-6-10(9)16-12/h3-6,16H,1-2H3,(H2,14,15)	LVTKHGUGBGNBPL-UHFFFAOYSA-N	211.26240				cas	62450-06-0;	;kegg	C19306;	;formula	C13H13N3
chebi:131277				2-chloro-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C23H30ClN3O5S	InChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-20-11-17(26-33(29,30)22-8-6-5-7-19(22)24)9-10-18(20)23(28)27(3)13-21(15)31-4/h5-11,15-16,21,25-26H,12-14H2,1-4H3/t15-,16-,21+/m1/s1	496.021	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C	HHYKIZYLLRVKIM-ZOCZFRKYSA-N		chebi:24995		lincs	LSM-26656;	;formula	C23H30ClN3O5S
chebi:114869				4-methoxy-3-[2-phenylethyl-(phenylmethyl)sulfamoyl]benzoic acid		InChI=1S/C23H23NO5S/c1-29-21-13-12-20(23(25)26)16-22(21)30(27,28)24(17-19-10-6-3-7-11-19)15-14-18-8-4-2-5-9-18/h2-13,16H,14-15,17H2,1H3,(H,25,26)	HSQBDHJDOYWBQV-UHFFFAOYSA-N	C23H23NO5S	COC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)N(CCC2=CC=CC=C2)CC3=CC=CC=C3	425.499		chebi:25238		lincs	LSM-26331;	;formula	C23H23NO5S
chebi:124439				1-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CNC)[C@H](C)CO	KOOMWTSRVMNQAA-UDCNLSRBSA-N	InChI=1S/C28H34N4O4/c1-18-16-32(19(2)17-33)27(34)14-21-13-22(11-12-25(21)36-26(18)15-29-3)30-28(35)31-24-10-6-8-20-7-4-5-9-23(20)24/h4-13,18-19,26,29,33H,14-17H2,1-3H3,(H2,30,31,35)/t18-,19-,26+/m1/s1	490.595	C28H34N4O4				lincs	LSM-35881;	;formula	C28H34N4O4
chebi:57909				kanamycin A 3'-phosphate(2+)		kanamycin A 3'-phosphate dication	566.49440	C18H39N4O14P	(1S,2R,3R,4S,6R)-4,6-diazaniumyl-3-(6-azaniumyl-6-deoxy-3-O-phosphono-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-azaniumyl-3-deoxy-alpha-D-glucopyranoside	BYGWYFIZOSNIDM-CAFUKSGOSA-P	InChI=1S/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/p+2/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1	[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O				formula	C18H39N4O14P
chebi:25422				muconate semialdehyde		muconate semialdehydes		chebi:26643		
chebi:65193				Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/24:0)(2-)		CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC	JDYOTZJYALHJPI-VREYUTKGSA-L	C60H115NO24P2	(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphinato)-beta-D-mannopyranosyl]oxy}cyclohexyl phosphate	InChI=1S/C60H117NO24P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(63)61-41(42(62)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-80-86(76,77)85-59-55(74)51(70)50(69)54(73)58(59)83-60-56(75)46(65)45(64)43(82-60)40-81-87(78,79)84-57-52(71)48(67)47(66)49(68)53(57)72/h41-43,45-60,62,64-75H,3-40H2,1-2H3,(H,61,63)(H,76,77)(H,78,79)/p-2/t41-,42+,43+,45+,46-,47-,48-,49+,50+,51+,52+,53+,54-,55+,56-,57-,58+,59+,60-/m0/s1	1296.49490		chebi:65230		formula	C60H115NO24P2
chebi:121546				8-quinolinecarboxylic acid phenyl ester		C1=CC=C(C=C1)OC(=O)C2=CC=CC3=C2N=CC=C3	C16H11NO2	GPMDYHKFDVDMLK-UHFFFAOYSA-N	249.265	InChI=1S/C16H11NO2/c18-16(19-13-8-2-1-3-9-13)14-10-4-6-12-7-5-11-17-15(12)14/h1-11H				lincs	LSM-32989;	;formula	C16H11NO2
chebi:89480				Methyl bisnorbiotinyl ketone		(3aS,4S,6aR)-4-(3-oxobutyl)-hexahydro-1H-thieno[3,4-d]imidazolidin-2-one	ITHUGYGPPSVHRH-FXQIFTODSA-N	214.286	C1(N[C@@]2([C@](N1)([C@@H](SC2)CCC(C)=O)[H])[H])=O	[3aS-(3aa,4b,6aa)]-tetrahydro-4-(3-oxobutyl)-1H-Thieno[3,4-D]imidazol-2(3H)-one	C9H14N2O2S	InChI=1S/C9H14N2O2S/c1-5(12)2-3-7-8-6(4-14-7)10-9(13)11-8/h6-8H,2-4H2,1H3,(H2,10,11,13)/t6-,7-,8-/m0/s1				cas	35638-35-8;	;hmdb	HMDB04822;	;pmid	9022537	9039841;	;formula	C9H14N2O2S
chebi:125902				[(1S,2aR,8bR)-1-(hydroxymethyl)-2-[oxo(2-pyridinyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-4-ylmethanone		IBDAQUBWSFJDHC-PWRODBHTSA-N	400.431	C23H20N4O3	C1[C@H]2[C@H]([C@H](N2C(=O)C3=CC=CC=N3)CO)C4=CC=CC=C4N1C(=O)C5=CC=NC=C5	InChI=1S/C23H20N4O3/c28-14-20-21-16-5-1-2-7-18(16)26(22(29)15-8-11-24-12-9-15)13-19(21)27(20)23(30)17-6-3-4-10-25-17/h1-12,19-21,28H,13-14H2/t19-,20+,21+/m0/s1				lincs	LSM-37469;	;formula	C23H20N4O3
chebi:126771				(6R,7R,8S)-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		CC(C)NC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC	447.527	JIIQCTZKSPLLJR-JBRSBNLGSA-N	InChI=1S/C26H29N3O4/c1-17(2)27-26(32)28-14-22-25(23(16-30)29(22)24(31)15-28)20-10-6-18(7-11-20)4-5-19-8-12-21(33-3)13-9-19/h6-13,17,22-23,25,30H,14-16H2,1-3H3,(H,27,32)/t22-,23+,25+/m0/s1	C26H29N3O4				lincs	LSM-38334;	;formula	C26H29N3O4
chebi:62909				ethyl-CTP		511.20950	gamma-ethyl cytidine triphosphate	C11H20N3O14P3	CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O	SWMMQSSHWFJGEI-PEBGCTIMSA-N	gamma-monoethyl cytidine triphosphate	InChI=1S/C11H20N3O14P3/c1-2-24-29(18,19)27-31(22,23)28-30(20,21)25-5-6-8(15)9(16)10(26-6)14-4-3-7(12)13-11(14)17/h3-4,6,8-10,15-16H,2,5H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H2,12,13,17)/t6-,8-,9-,10-/m1/s1	monoethyl cytidine-triphosphate	cytidine 5'-(P(3)-ethyl trihydrogen triphosphate)	ethyl cytidine triphosphate				pmid	7753173;	;formula	C11H20N3O14P3
chebi:99244				LSM-10623		C34H40N4O5	FNKQMQRSMOAQIH-ZRLASMASSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	584.706	InChI=1S/C34H40N4O5/c1-22-18-38(23(2)20-39)33(40)32-31(28-15-8-9-16-29(28)37(32)4)27-14-7-6-11-24(27)21-43-30(22)19-36(3)34(41)35-25-12-10-13-26(17-25)42-5/h6-17,22-23,30,39H,18-21H2,1-5H3,(H,35,41)/t22-,23-,30-/m0/s1		chebi:46867		lincs	LSM-10623;	;formula	C34H40N4O5
chebi:31854				Milnacipran hydrochloride		C15H22N2O.HCl	Milnacipran hydrochloride				kegg	D01107;	;formula	C15H22N2O.HCl
chebi:50578				3-hydroxystearic acid		3-hydroxyoctadecanoic acid	CCCCCCCCCCCCCCCC(O)CC(O)=O	300.47660	C18H36O3	InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)	POMQYTSPMKEQNB-UHFFFAOYSA-N	3-Hydroxyoctadecanoate		chebi:35969		beilstein	1791497;	;cas	17773-30-7;	;formula	C18H36O3;	;lipid_maps_instance	LMFA01050055
chebi:132200				11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoate(2-)		641.776	(5Z,8Z,11S,12E,14R,15S)-14-({(2R)-2-{[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino}-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-11,15-dihydroxyicosa-5,8,12-trienoate	(11S,15S)-dihydroxy-14(R)-S-glutathionyl-(5Z,8Z,12E)-eicosatrienoate	InChI=1S/C30H49N3O10S/c1-2-3-9-13-24(35)25(17-15-21(34)12-10-7-5-4-6-8-11-14-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-16-22(31)30(42)43/h4,6-7,10,15,17,21-25,34-35H,2-3,5,8-9,11-14,16,18-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-2/b6-4-,10-7-,17-15+/t21-,22-,23-,24-,25+/m0/s1	C(CCCC)[C@@H]([C@@H](\\C=C\\[C@H](C/C=C\\C/C=C\\CCCC([O-])=O)O)SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])O	C30H47N3O10S	JHBHHPKTNQAMGQ-MHUJEVIJSA-L		chebi:36300		pmid	21046276;	;formula	C30H47N3O10S
chebi:53655				cefoxitin(1-)		426.44400	WZOZEZRFJCJXNZ-ZBFHGGJFSA-M	[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC)C([O-])=O	(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	3-[(carbamoyloxy)methyl]-7alpha-methoxy-7beta-[(2-thienylacetyl)amino]-3,4-didehydrocepham-4-carboxylate	InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/p-1/t14-,16+/m1/s1	C16H16N3O7S2		chebi:52440		beilstein	4045290;	;reaxys	4045290;	;formula	C16H16N3O7S2
chebi:118937				2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		411.495	C23H29N3O4	InChI=1S/C23H29N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-9,12,16,19-21,27H,10-11,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19-,20-,21+/m1/s1	YNMAXJORQBUKHH-OTNPHJDUSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3				lincs	LSM-30386;	;formula	C23H29N3O4
chebi:23417				cutins				chebi:33308		wikipedia	Cutin;	;kegg	C07299;	;formula	
chebi:37911		chebi:30428	chebi:422620	chebi:24790		indane		2,3-dihydro-1H-indene	Indan	InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2	indane	118.17570	C9H10	PQNFLJBBNBOBRQ-UHFFFAOYSA-N	C1Cc2ccccc2C1	benzocyclopentane				wikipedia	Indane;	;beilstein	1904376;	;hmdb	HMDB59837;	;gmelin	67817;	;formula	C9H10	118.17570;	;cas	496-11-7;	;reaxys	1904376;	;pmid	24784750
chebi:127532				[(3aS,4R,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(2-pyrazinyl)methanone		404.438	C23H21FN4O2	NLEDZKFILNNVLY-SSKFGXFMSA-N	InChI=1S/C23H21FN4O2/c24-18-4-2-1-3-15(18)14-5-6-19-17(11-14)22-16(21(13-29)27-19)7-10-28(22)23(30)20-12-25-8-9-26-20/h1-6,8-9,11-12,16,21-22,27,29H,7,10,13H2/t16-,21-,22-/m0/s1	C1CN([C@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC=CC=C4F)CO)C(=O)C5=NC=CN=C5				lincs	LSM-39090;	;formula	C23H21FN4O2
chebi:100698				N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C)C	VMCYUUKPCWGJCJ-YCRNBWNJSA-N	489.630	C25H35N3O5S	InChI=1S/C25H35N3O5S/c1-17-9-7-8-10-24(17)34(30,31)26-20-11-12-21-22(13-20)33-16-19(3)27(4)14-18(2)23(32-6)15-28(5)25(21)29/h7-13,18-19,23,26H,14-16H2,1-6H3/t18-,19+,23+/m0/s1		chebi:24995		lincs	LSM-12072;	;formula	C25H35N3O5S
chebi:82637				alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(2-)		alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]5CO)[C@H](O)[C@H]4O[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]3NC(C)=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O	C52H82N4O39R2		chebi:79346		pmid	15502825;	;formula	C52H82N4O39R2
chebi:125014				(1S,5R)-7-[4-(2-fluorophenyl)phenyl]-3-(3-methoxyphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane		C24H23FN2O3S	COC1=CC(=CC=C1)S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=CC=C5F	InChI=1S/C24H23FN2O3S/c1-30-18-5-4-6-19(13-18)31(28,29)27-14-22-24(23(15-27)26-22)17-11-9-16(10-12-17)20-7-2-3-8-21(20)25/h2-13,22-24,26H,14-15H2,1H3/t22-,23+,24?	ZPUUYYXRCIZCGY-VSGJHWFKSA-N	438.516				lincs	LSM-36476;	;formula	C24H23FN2O3S
chebi:102521				2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		410.507	InChI=1S/C24H30N2O4/c1-26(2)17-8-9-21-19(12-17)20-13-18(29-22(15-27)24(20)30-21)14-23(28)25-11-10-16-6-4-3-5-7-16/h3-9,12,18,20,22,24,27H,10-11,13-15H2,1-2H3,(H,25,28)/t18-,20-,22+,24+/m0/s1	VTJOJCWIVRUFJE-YCYVKTGYSA-N	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCCC4=CC=CC=C4	C24H30N2O4				lincs	LSM-13869;	;formula	C24H30N2O4
chebi:68617				eosin b(2-)		578.07800	ZBQZBWKNGDEDOA-UHFFFAOYSA-L	[O-]c1c(Br)c2Oc3c(Br)c([O-])c(cc3C3(OC(=O)c4ccccc34)c2cc1[N+]([O-])=O)[N+]([O-])=O	InChI=1S/C20H8Br2N2O9/c21-13-15(25)11(23(28)29)5-9-17(13)32-18-10(6-12(24(30)31)16(26)14(18)22)20(9)8-4-2-1-3-7(8)19(27)33-20/h1-6,25-26H/p-2	4',5'-dibromo-2',7'-dinitro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate	C20H6Br2N2O9				formula	C20H6Br2N2O9
chebi:109819				4-[4-methyl-6-(4-methyl-1-piperazinyl)-2-pyrimidinyl]morpholine		C14H23N5O	277.366	BMBIEKJDTGAZCY-UHFFFAOYSA-N	CC1=CC(=NC(=N1)N2CCOCC2)N3CCN(CC3)C	InChI=1S/C14H23N5O/c1-12-11-13(18-5-3-17(2)4-6-18)16-14(15-12)19-7-9-20-10-8-19/h11H,3-10H2,1-2H3				lincs	LSM-21247;	;formula	C14H23N5O
chebi:9537				Thiamylal sodium		Surital	Thiamylal sodium	C12H17N2O2S.Na				cas	337-47-3;	;kegg	D00713;	;formula	C12H17N2O2S.Na
chebi:48429		chebi:7277	chebi:21709		N-formyl-L-aspartic acid		C5H7NO5	161.11282	[H]C(=O)N[C@@H](CC(O)=O)C(O)=O	InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1	N-formyl-L-aspartic acid	MQUUQXIFCBBFDP-VKHMYHEASA-N	(2S)-2-(formylamino)butanedioic acid	N-Formyl-L-aspartate		chebi:21647	chebi:50759		cas	19427-28-2;	;kegg	C01044;	;formula	C5H7NO5;	;beilstein	1725498;	;patent	EP1013663;	;pmid	3308850	5823108;	;reaxys	1725498
chebi:124157				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide		InChI=1S/C25H39N3O6S/c1-17-14-28(18(2)16-29)24(30)13-20-12-21(26-25(31)19-8-6-5-7-9-19)10-11-22(20)34-23(17)15-27(3)35(4,32)33/h10-12,17-19,23,29H,5-9,13-16H2,1-4H3,(H,26,31)/t17-,18-,23+/m1/s1	C25H39N3O6S	509.661	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	VAIWTMCBSHLYHX-PNCHPQGNSA-N				lincs	LSM-35599;	;formula	C25H39N3O6S
chebi:52436				sulbenicillin(2-)		(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[phenyl(sulfo)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	412.43700	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(c1ccccc1)S([O-])(=O)=O)C([O-])=O	JETQIUPBHQNHNZ-OAYJICASSA-L	InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/p-2/t9-,10?,11+,14-/m1/s1	6beta-[phenyl(sulfonato)acetamido]-2,2-dimethylpenam-3alpha-carboxylate	C16H16N2O7S2		chebi:51356		beilstein	5396701;	;formula	C16H16N2O7S2
chebi:41973				N-\{4-[1-(phenylcarbonyl)piperidin-4-yl]butyl\}-3-pyridin-3-ylpropanamide		[H]N(C(=O)C([H])([H])C([H])([H])c1c([H])nc([H])c([H])c1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])N(C(=O)c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H]	393.52196	N-{4-[1-(phenylcarbonyl)piperidin-4-yl]butyl}-3-pyridin-3-ylpropanamide	C24H31N3O2	InChI=1S/C24H31N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-10,15,19-20H,4-5,7,11-14,16-18H2,(H,26,28)	UKQGSFUTDYQJST-UHFFFAOYSA-N	N-[4-(1-BENZOYLPIPERIDIN-4-YL)BUTYL]-3-PYRIDIN-3-YLPROPANAMIDE				lincs	LSM-6279;	;pdbechem	DGB;	;formula	C24H31N3O2
chebi:120012				5-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-2-furancarboxamide		CC1=CC(=C(C=C1)C)C(C)NC(=O)C2=CC=C(O2)Br	322.197	C15H16BrNO2	InChI=1S/C15H16BrNO2/c1-9-4-5-10(2)12(8-9)11(3)17-15(18)13-6-7-14(16)19-13/h4-8,11H,1-3H3,(H,17,18)	WQWSRQOIGLOXTM-UHFFFAOYSA-N				lincs	LSM-31455;	;formula	C15H16BrNO2
chebi:16840		chebi:11650	chebi:11649	chebi:1266		4-CDP-2-C-methyl-D-erythritol 2-phosphate		601.28740	InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/t7-,8-,10-,11-,12-,14+/m1/s1	C[C@@](CO)(OP(O)(O)=O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O	4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 2-(dihydrogen phosphate)	2-Phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol	HTJXTKBIUVFUAR-XHIBXCGHSA-N	C14H26N3O17P3				beilstein	8528909;	;pdbechem	SUD;	;kegg	C11436;	;knapsack	C00007621;	;formula	C14H26N3O17P3
chebi:65393				alvaradoin H		[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12	C27H28O10	(10S)-C-(1-O-acetyl-3-O-senecioyl)-beta-L-lyxopyranosyl-1,8-dihydroxy-3-methylanthracen-9(10H)-one	InChI=1S/C27H28O10/c1-11(2)8-18(31)36-26-23(33)25(37-27(24(26)34)35-13(4)28)19-14-6-5-7-16(29)20(14)22(32)21-15(19)9-12(3)10-17(21)30/h5-10,19,23-27,29-30,33-34H,1-4H3/t19-,23-,24+,25-,26+,27+/m0/s1	512.50520	(5S)-1-O-acetyl-5-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9,10-dihydroanthracen-9-yl]-3-O-(3-methylbut-2-enoyl)-alpha-L-lyxopyranose	NVWRUTJMHZBGQX-VJXMHWMPSA-N		chebi:47622		pmid	17552563;	;formula	C27H28O10;	;reaxys	11184550
chebi:36415				hexaammineruthenium(2+)		InChI=1S/6H3N.Ru/h6*1H3;/q;;;;;;+2	203.25336	H18N6Ru	hexammineruthenium	[Ru(NH3)6](2+)	hexammineruthenium(II)	CYOQYOGPOTVSHE-UHFFFAOYSA-N	hexaammineruthenium(II)	hexaammineruthenium(2+)	(OC-6-11)-hexaammineruthenium(2+)	[H][N]([H])([H])[Ru++]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]				cas	19052-44-9;	;gmelin	2730;	;molbase	375;	;formula	H18N6Ru
chebi:42701				9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)guanine		2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-1,9-dihydro-6H-purin-6-one	[H]O[C@@]1([H])[C@]([H])(F)[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])nc2c1nc(N([H])[H])n([H])c2=O	ZTDPJNQLNRZPCT-AYQXTPAHSA-N	C10H13FN5O7P	InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,6-,9-/m1/s1	365.21188				pdbechem	GFL;	;formula	C10H13FN5O7P
chebi:9946				Veprisinium		COc1ccc2c(OC)c3C[C@H](Oc3[n+](C)c2c1OC)C(C)(C)O	JMTFDAITMMIATI-ZDUSSCGKSA-N	C18H24NO5	Veprisinium	InChI=1S/C18H24NO5/c1-18(2,20)13-9-11-15(22-5)10-7-8-12(21-4)16(23-6)14(10)19(3)17(11)24-13/h7-8,13,20H,9H2,1-6H3/q+1/t13-/m0/s1	Veprisinium salt	334.388				cas	79808-98-3;	;kegg	C10745;	;knapsack	C00002203;	;formula	C18H24NO5
chebi:105504				3,6-dichloro-N-(4-methyl-2-pyridinyl)-1-benzothiophene-2-carboxamide		C15H10Cl2N2OS	IWHUWWSQDDVDFL-UHFFFAOYSA-N	337.225	InChI=1S/C15H10Cl2N2OS/c1-8-4-5-18-12(6-8)19-15(20)14-13(17)10-3-2-9(16)7-11(10)21-14/h2-7H,1H3,(H,18,19,20)	CC1=CC(=NC=C1)NC(=O)C2=C(C3=C(S2)C=C(C=C3)Cl)Cl				lincs	LSM-16867;	;formula	C15H10Cl2N2OS
chebi:116258				N-[4-(1H-benzimidazol-2-yl)phenyl]-2-methyl-4-nitro-3-pyrazolecarboxamide		362.343	InChI=1S/C18H14N6O3/c1-23-16(15(10-19-23)24(26)27)18(25)20-12-8-6-11(7-9-12)17-21-13-4-2-3-5-14(13)22-17/h2-10H,1H3,(H,20,25)(H,21,22)	C18H14N6O3	CN1C(=C(C=N1)[N+](=O)[O-])C(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4N3	VMHHZDBQXJXGAX-UHFFFAOYSA-N				lincs	LSM-27713;	;formula	C18H14N6O3
chebi:105733				3-[[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione		C15H16N6S2	JJMOLQKDUDIOHL-UHFFFAOYSA-N	344.460	InChI=1S/C15H16N6S2/c1-3-9-21-12(16-18-14(21)22)10-23-15-19-17-13(20(15)2)11-7-5-4-6-8-11/h3-8H,1,9-10H2,2H3,(H,18,22)	CN1C(=NN=C1SCC2=NNC(=S)N2CC=C)C3=CC=CC=C3				lincs	LSM-17095;	;formula	C15H16N6S2
chebi:27604		chebi:8009	chebi:25910		Peptidyl-L-alanine		peptidyl-L-alanine	C[C@H](NC([*])=O)C(=O)N[*]	C4H6N2O2R2	114.103	Peptidyl-L-alanine				formula	C4H6N2O2R2
chebi:81933				methasulfocarb		CNC(=O)Sc1ccc(OS(C)(=O)=O)cc1	4-[(methylcarbamoyl)sulfanyl]phenyl methanesulfonate	InChI=1S/C9H11NO4S2/c1-10-9(11)15-8-5-3-7(4-6-8)14-16(2,12)13/h3-6H,1-2H3,(H,10,11)	IXJOSTZEBSTPAG-UHFFFAOYSA-N	S-[4-[(methylsulfonyl)oxy]phenyl] N-methylcarbamothioate	C9H11NO4S2	Kayabest	methasulfocarb	S-[4-(methanesulfonyloxy)phenyl] methylcarbamothioate	NK-191	261.31800	S-4-(mesyloxy)phenyl methyl(thiocarbamate)		chebi:25223		cas	66952-49-6;	;pesticides	methasulfocarb;	;kegg	C18746;	;formula	C9H11NO4S2
chebi:95129				4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl]-2-methoxybenzamide		DCSUBABJRXZOMT-UHFFFAOYSA-N	COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F	InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)	465.946	C23H29ClFN3O4		chebi:22702		lincs	LSM-6397;	;formula	C23H29ClFN3O4
chebi:31530				edaravone		Edaravone	developer Z	C10H10N2O	3-methyl-1-phenyl-5-pyrazolone	2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one	174.19920	C.I. developer 1	phenyl methyl pyrazolone	phenylmethylpyrazolone	3-methyl-1-phenylpyrazol-5-one	QELUYTUMUWHWMC-UHFFFAOYSA-N	3-methyl-1-phenyl-2-pyrazolin-5-one	methylphenylpyrazolone	CC1=NN(C(=O)C1)c1ccccc1	5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one	Radicut	1-phenyl-3-methyl-5-oxo-2-pyrazoline	norphenazone	InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3				cas	89-25-8;	;lincs	LSM-5486;	;kegg	D01552	C13008;	;hmdb	HMDB06240;	;formula	C10H10N2O;	;gmelin	241147;	;beilstein	609575;	;pmid	16545576	14758002	27128210	26196041	27037019	27056755	17280782	25348283	18485133	27018216	26778341	17997244	12935312	15304976	27116382
chebi:113844				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CNC)[C@@H](C)CO	NQJCYDIBEOZMBZ-QYWGDWMGSA-N	C23H35N3O4	417.543	InChI=1S/C23H35N3O4/c1-15-13-26(16(2)14-27)23(29)19-11-18(9-10-20(19)30-21(15)12-24-3)25-22(28)17-7-5-4-6-8-17/h9-11,15-17,21,24,27H,4-8,12-14H2,1-3H3,(H,25,28)/t15-,16-,21-/m0/s1				lincs	LSM-25276;	;formula	C23H35N3O4
chebi:27862		chebi:19110	chebi:699		10-formyltetrahydrofolyl-L-glutamate		10-Formyl-THF-L-glutamate	C25H30N8O10	602.554	10-formyltetrahydrofolyl L-glutamate	Nc1nc2NCC(CN(C=O)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)Nc2c(=O)[nH]1	10-Formyltetrahydrofolyl L-glutamate	10-formyl-THF-L-glutamate	BHBZPCBOCZGPTF-UHFFFAOYSA-N	InChI=1S/C25H30N8O10/c26-25-31-20-19(22(39)32-25)28-13(9-27-20)10-33(11-34)14-3-1-12(2-4-14)21(38)30-16(24(42)43)5-7-17(35)29-15(23(40)41)6-8-18(36)37/h1-4,11,13,15-16,28H,5-10H2,(H,29,35)(H,30,38)(H,36,37)(H,40,41)(H,42,43)(H4,26,27,31,32,39)		chebi:19111		kegg	C05928;	;formula	C25H30N8O10
chebi:107158				N-[(tert-butylamino)-oxomethyl]-2-[4-(4-hydroxyphenyl)-1-piperazinyl]acetamide		C17H26N4O3	334.414	IRAISASWLZJKLO-UHFFFAOYSA-N	InChI=1S/C17H26N4O3/c1-17(2,3)19-16(24)18-15(23)12-20-8-10-21(11-9-20)13-4-6-14(22)7-5-13/h4-7,22H,8-12H2,1-3H3,(H2,18,19,23,24)	CC(C)(C)NC(=O)NC(=O)CN1CCN(CC1)C2=CC=C(C=C2)O				lincs	LSM-18512;	;formula	C17H26N4O3
chebi:121128				7'-hydroxy-4'-(4-methoxyphenyl)-4,4,5'-trimethyl-2-spiro[1,3-diazinane-6,2'-3,4-dihydro-2H-1-benzopyran]thione		InChI=1S/C22H26N2O3S/c1-13-9-15(25)10-18-19(13)17(14-5-7-16(26-4)8-6-14)11-22(27-18)12-21(2,3)23-20(28)24-22/h5-10,17,25H,11-12H2,1-4H3,(H2,23,24,28)	C22H26N2O3S	398.520	YKCPJOFNMLHJSR-UHFFFAOYSA-N	CC1=CC(=CC2=C1C(CC3(O2)CC(NC(=S)N3)(C)C)C4=CC=C(C=C4)OC)O				lincs	LSM-32571;	;formula	C22H26N2O3S
chebi:113614				N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide		InChI=1S/C30H50N4O4/c1-22-18-34(23(2)21-35)30(37)17-25-16-26(31-29(36)12-9-15-32(3)4)13-14-27(25)38-28(22)20-33(5)19-24-10-7-6-8-11-24/h13-14,16,22-24,28,35H,6-12,15,17-21H2,1-5H3,(H,31,36)/t22-,23-,28-/m0/s1	530.744	XTYMFXBEGHIJAG-LXWOLXCRSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3CCCCC3)[C@@H](C)CO	C30H50N4O4				lincs	LSM-25046;	;formula	C30H50N4O4
chebi:84856				ethyl stearidonate		InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3/b6-5-,9-8-,12-11-,15-14-	CCOC(=O)CCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	all-cis-ethyl octadeca-6,9,12,15-tetraenoate	RIDOSNBWMUADGT-AFSLFLIVSA-N	C20H32O2	ethyl (6Z,9Z,12Z,15Z)-octadecatetraenoate	304.46690	ethyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate		chebi:13209		cas	119798-44-6;	;reaxys	11339959;	;formula	C20H32O2
chebi:106595				2-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=NC=C3	484.589	C26H36N4O5	MPHSNZGGXIVNOW-IMWIBFENSA-N	InChI=1S/C26H36N4O5/c1-18-13-30(14-20-8-10-27-11-9-20)19(2)16-35-23-12-21(28-25(31)17-33-4)6-7-22(23)26(32)29(3)15-24(18)34-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,28,31)/t18-,19+,24+/m1/s1		chebi:24995		lincs	LSM-17953;	;formula	C26H36N4O5
chebi:118501				2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]-N-[2-(1-piperidinyl)ethyl]acetamide		C1CCN(CC1)CCNC(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3	439.571	InChI=1S/C21H33N3O5S/c25-16-20-19(23-30(27,28)18-7-3-1-4-8-18)10-9-17(29-20)15-21(26)22-11-14-24-12-5-2-6-13-24/h1,3-4,7-8,17,19-20,23,25H,2,5-6,9-16H2,(H,22,26)/t17-,19+,20-/m0/s1	C21H33N3O5S	WDGFJBRIXWVRNV-SXLOBPIMSA-N				lincs	LSM-29950;	;formula	C21H33N3O5S
chebi:122057				2-(4-methoxyphenyl)-3-propylimidazo[4,5-b]quinoxaline		318.373	CCCN1C(=NC2=NC3=CC=CC=C3N=C21)C4=CC=C(C=C4)OC	C19H18N4O	InChI=1S/C19H18N4O/c1-3-12-23-18(13-8-10-14(24-2)11-9-13)22-17-19(23)21-16-7-5-4-6-15(16)20-17/h4-11H,3,12H2,1-2H3	FFNDQAITXYXHQB-UHFFFAOYSA-N				lincs	LSM-33500;	;formula	C19H18N4O
chebi:84258				D-prolinol		(2R)-pyrrolidin-2-ylmethanol	HVVNJUAVDAZWCB-RXMQYKEDSA-N	OC[C@H]1CCCN1	InChI=1S/C5H11NO/c7-4-5-2-1-3-6-5/h5-7H,1-4H2/t5-/m1/s1	101.14690	C5H11NO		chebi:59652		cas	68832-13-3;	;reaxys	1523669;	;formula	C5H11NO;	;pmid	25518943
chebi:93614				6-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]-4-quinazolinamine		InChI=1S/C22H16FN3O2/c23-17-3-1-2-14(8-17)11-24-22-18-9-15(4-6-19(18)25-12-26-22)16-5-7-20-21(10-16)28-13-27-20/h1-10,12H,11,13H2,(H,24,25,26)	UOCWBNXQBNGWEH-UHFFFAOYSA-N	C1OC2=C(O1)C=C(C=C2)C3=CC4=C(C=C3)N=CN=C4NCC5=CC(=CC=C5)F	373.381	C22H16FN3O2				lincs	LSM-4073;	;formula	C22H16FN3O2
chebi:97151				2-[(2R,4aR,12aS)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(dimethylamino)propyl]acetamide		482.596	C22H34N4O6S	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)NCCCN(C)C	InChI=1S/C22H34N4O6S/c1-25(2)11-5-10-23-21(27)13-16-7-8-18-20(32-16)14-31-19-9-6-15(24-33(4,29)30)12-17(19)22(28)26(18)3/h6,9,12,16,18,20,24H,5,7-8,10-11,13-14H2,1-4H3,(H,23,27)/t16-,18-,20-/m1/s1	CDAYNQARGBNMSE-YVWKXTFCSA-N		chebi:35358		lincs	LSM-8530;	;formula	C22H34N4O6S
chebi:88343				1-caffeoyl-5-feruloylquinic acid		1-O-caffeoyl-5-O-feruloylquinic acid	530.478	C(=O)(/C=C/C1=CC=C(O)C(O)=C1)O[C@@]2(C[C@@H](O)[C@@H]([C@@H](C2)OC(=O)/C=C/C3=CC(=C(O)C=C3)OC)O)C(O)=O	DJXURFUTIYZESV-BQYLRUKMSA-N	C26H26O12	InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)4-8-22(31)37-21-13-26(25(34)35,12-19(30)24(21)33)38-23(32)9-5-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,33H,12-13H2,1H3,(H,34,35)/b8-4+,9-5+/t19-,21-,24+,26-/m1/s1	(1R,3R,4S,5R)-1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid		chebi:26493		hmdb	HMDB41642;	;formula	C26H26O12
chebi:82936				beta-D-galactosyl-(1<->1')-N-acyl-(4E,8E)-9-methylsphinga-4,8-dienine		CCCCCCCCC\\C(C)=C\\CC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC([*])=O	N-acyl-beta-D-galactosyl-(1<->1')-(4E,8E)-9-methyl-sphinga-4,8-dienine	C26H46NO8R		chebi:36498		pmid	10353841	12827281;	;formula	C26H46NO8R
chebi:124761				N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	InChI=1S/C31H42N4O5/c1-21-18-35(22(2)20-36)30(38)26-17-25(32-29(37)16-23-10-6-4-7-11-23)14-15-27(26)40-28(21)19-34(3)31(39)33-24-12-8-5-9-13-24/h4,6-7,10-11,14-15,17,21-22,24,28,36H,5,8-9,12-13,16,18-20H2,1-3H3,(H,32,37)(H,33,39)/t21-,22-,28+/m1/s1	OXOKSLUAXXGJHB-XJGOYTCSSA-N	C31H42N4O5	550.690		chebi:22160		lincs	LSM-36203;	;formula	C31H42N4O5
chebi:87978				D-(1-(13)C)glucitol		C6H14O6	C([C@H]([C@H]([C@@H]([C@H]([13CH2]O)O)O)O)O)O	((13)C)sorbitol	182.172	FBPFZTCFMRRESA-AVUGZHLXSA-N	D-(1-(13)C)glucitol	D-(1-(13)C)sorbitol	InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1/i1+1/t3-,4+,5+,6+/m0		chebi:30911		reaxys	4291813;	;formula	C6H14O6
chebi:101742				(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		InChI=1S/C33H33N5O3S/c1-33(2,3)42(41)38-21-27-18-28(32(40)36-20-22-10-13-35-14-11-22)37-31(30(27)29(38)12-15-39)26-9-5-8-25(17-26)24-7-4-6-23(16-24)19-34/h4-11,13-14,16-18,29,39H,12,15,20-21H2,1-3H3,(H,36,40)/t29-,42-/m1/s1	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCC5=CC=NC=C5	C33H33N5O3S	AXJWSZCRWHPALT-LIIBOVGXSA-N	579.714		chebi:18379		lincs	LSM-13104;	;formula	C33H33N5O3S
chebi:92268				cyclobutanecarboxylic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		BRCGNKHUMRXIKW-UHFFFAOYSA-N	InChI=1S/C21H18N2O3S/c24-20(16-9-5-10-16)25-13-3-4-14-27-21-23-22-19(26-21)18-12-6-8-15-7-1-2-11-17(15)18/h1-2,6-8,11-12,16H,5,9-10,13-14H2	C21H18N2O3S	378.446	C1CC(C1)C(=O)OCC#CCSC2=NN=C(O2)C3=CC=CC4=CC=CC=C43				lincs	LSM-2324;	;formula	C21H18N2O3S
chebi:133533				methyl-4-hydroxybenzoate O-sulfate(1-)		methyl-4-hydroxybenzoate sulfate(1-)	InChI=1S/C8H8O6S/c1-13-8(9)6-2-4-7(5-3-6)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)/p-1	IBEAHXYYSZWGED-UHFFFAOYSA-M	C8H7O6S	231.204	C=1(C=CC(=CC1)C(OC)=O)OS([O-])(=O)=O		chebi:58958		formula	C8H7O6S
chebi:70950				N-octacosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		C50H101N2O6P	857.32050	InChI=1S/C50H101N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-34-37-40-43-50(54)51-48(46-58-59(55,56)57-45-44-52(4,5)6)49(53)42-39-36-33-30-28-29-32-35-38-41-47(2)3/h39,42,47-49,53H,7-38,40-41,43-46H2,1-6H3,(H-,51,54,55,56)/b42-39+/t48-,49+/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	15-methyl-N-octacosanoylhexadecasphing-4-enine-1-phosphocholine	CIKONNGASYDOQA-DNDBPMFYSA-N		chebi:70775		formula	C50H101N2O6P
chebi:113613				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-(2-thiazolyl)benzamide		590.778	InChI=1S/C33H42N4O4S/c1-22-18-37(23(2)21-38)33(40)27-10-7-11-28(30(27)41-29(22)20-36(3)19-24-8-5-4-6-9-24)35-31(39)25-12-14-26(15-13-25)32-34-16-17-42-32/h7,10-17,22-24,29,38H,4-6,8-9,18-21H2,1-3H3,(H,35,39)/t22-,23-,29+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@H]1CN(C)CC5CCCCC5)[C@H](C)CO	ZVHZCYJHGRNXGN-SGQNLQFHSA-N	C33H42N4O4S		chebi:22702		lincs	LSM-25045;	;formula	C33H42N4O4S
chebi:104653				4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C26H40F3N3O5/c1-17-15-32(18(2)16-33)25(35)21-13-20(31-24(34)10-11-26(27,28)29)8-9-22(21)37-19(3)7-5-6-12-36-23(17)14-30-4/h8-9,13,17-19,23,30,33H,5-7,10-12,14-16H2,1-4H3,(H,31,34)/t17-,18-,19+,23-/m0/s1	QBUCHBBMZJBUJI-XWQURZDVSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CNC	C26H40F3N3O5	531.609		chebi:24995		lincs	LSM-16016;	;formula	C26H40F3N3O5
chebi:85407				1-palmitoyl-sn-glycero-3-phosphoglycerol		1-hexadecanoyl-sn-glycero-3-phosphoglycerol	BVJSKAUUFXBDOB-BPGUCPLFSA-N	InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/t20?,21-/m1/s1	PG(16:0/0:0)	(2R)-3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate	484.56110	C22H45O9P	CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC(O)CO		chebi:62747		reaxys	9675315;	;formula	C22H45O9P
chebi:79435				4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one		C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C(F)(F)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C20H28F2O2/c1-17-9-8-16(23)20(21,22)15(17)5-4-12-13(17)6-10-18(2)14(12)7-11-19(18,3)24/h5,12-14,24H,4,6-11H2,1-3H3/t12-,13+,14+,17-,18+,19+/m1/s1	338.43190	C20H28F2O2	XRZWBBRIKOQLPC-TULRTYAESA-N				kegg	C14910;	;formula	C20H28F2O2
chebi:46782				pyrrolidinesulfonic acid		pyrrolidinesulfonic acids		chebi:33551		formula	
chebi:63268				dTDP-alpha-D-mycaminose(1-)		dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-glucose(1-)	dTDP-alpha-D-mycaminose	dTDP-alpha-D-mycaminose anion	IJJNPDQFXCRKOA-WHRNYZGVSA-M	dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-glucopyranose anion	C18H30N3O14P2	InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-1/t9-,10+,11-,12-,13+,14-,15-,17-/m1/s1	dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-glucopyranose(1-)	dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-glucose anion	thymidine 5'-{3-[3,6-dideoxy-3-(dimethylazaniumyl)-alpha-D-glucopyranosyl] diphosphate}	574.39000	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@@H]1O)[NH+](C)C				formula	C18H30N3O14P2
chebi:119455				LSM-30904		InChI=1S/C25H32N2O5/c1-17-13-27(18(2)15-28)24(29)22-12-8-7-11-21(22)20-10-6-5-9-19(20)16-32-23(17)14-26(3)25(30)31-4/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18-,23+/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OC)[C@@H](C)CO	CPFCVXYAQBATNY-IUKKYPGJSA-N	C25H32N2O5	440.533				lincs	LSM-30904;	;formula	C25H32N2O5
chebi:33228				TOAC		215.26954	InChI=1S/C10H19N2O3/c1-8(2)5-10(11,7(13)14)6-9(3,4)12(8)15/h5-6,11H2,1-4H3,(H,13,14)	2,2,6,6-tetramethylpiperidine-N-oxide-4-amino-4-carboxylic acid	C10H19N2O3	CC1(C)CC(N)(CC(C)(C)N1[O])C(O)=O	4-amino-4-carboxy-2,2,6,6-tetramethyl-1-piperidinyloxy	(4-amino-4-carboxy-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl	FCTFGDVLBOGMPH-UHFFFAOYSA-N	TOAC		chebi:26148		beilstein	4139900	3965107;	;cas	15871-57-5;	;formula	C10H19N2O3
chebi:119363				LSM-30812		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C#N)[C@H](C)CO	InChI=1S/C30H33N3O5S/c1-21-17-33(22(2)19-34)30(35)28-11-7-6-10-27(28)26-9-5-4-8-24(26)20-38-29(21)18-32(3)39(36,37)25-14-12-23(16-31)13-15-25/h4-15,21-22,29,34H,17-20H2,1-3H3/t21-,22+,29+/m0/s1	CPEICJXEUQBQMC-DKGMKSHISA-N	C30H33N3O5S	547.667		chebi:35358		lincs	LSM-30812;	;formula	C30H33N3O5S
chebi:124673				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		C28H35N3O6	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	BTLFULALILTTIG-DFXHWTJYSA-N	InChI=1S/C28H35N3O6/c1-17-12-31(18(2)15-32)28(34)22-11-21(29-27(33)20-5-6-20)7-9-23(22)37-26(17)14-30(3)13-19-4-8-24-25(10-19)36-16-35-24/h4,7-11,17-18,20,26,32H,5-6,12-16H2,1-3H3,(H,29,33)/t17-,18+,26-/m0/s1	509.595				lincs	LSM-36115;	;formula	C28H35N3O6
chebi:29157		chebi:6232	chebi:13114		Glu-tRNA(Glu)		C20H28N6O13PR(C5H8O6PR)n	L-Glutamyl-tRNA(Glu)	Glu-tRNA(Glu)		chebi:13346		kegg	C02987;	;formula	C20H28N6O13PR(C5H8O6PR)n
chebi:94865				1-cyclohexyl-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		ZVGZXOHQIINXMB-LGVUCKNBSA-N	InChI=1S/C30H42N4O7S/c1-20-17-34(21(2)19-35)29(36)25-11-8-12-26(32-30(37)31-22-9-6-5-7-10-22)28(25)41-27(20)18-33(3)42(38,39)24-15-13-23(40-4)14-16-24/h8,11-16,20-22,27,35H,5-7,9-10,17-19H2,1-4H3,(H2,31,32,37)/t20-,21-,27-/m1/s1	602.744	C30H42N4O7S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO		chebi:35358		lincs	LSM-6084;	;formula	C30H42N4O7S
chebi:113084				1-(4-chloro-3-methoxyphenyl)sulfonyl-4-phenylpiperazine		CCFFINUYBWCFRH-UHFFFAOYSA-N	366.864	C17H19ClN2O3S	InChI=1S/C17H19ClN2O3S/c1-23-17-13-15(7-8-16(17)18)24(21,22)20-11-9-19(10-12-20)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3	COC1=C(C=CC(=C1)S(=O)(=O)N2CCN(CC2)C3=CC=CC=C3)Cl				lincs	LSM-24494;	;formula	C17H19ClN2O3S
chebi:123003				N-[(1R,3R,4aS,9aR)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C27H31ClN2O6	OKSBXXIUCLCGOM-FWSIMYTDSA-N	514.999	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	InChI=1S/C27H31ClN2O6/c28-18-3-1-16(2-4-18)14-29-25(32)13-20-12-22-21-11-19(30-27(33)17-7-9-34-10-8-17)5-6-23(21)36-26(22)24(15-31)35-20/h1-6,11,17,20,22,24,26,31H,7-10,12-15H2,(H,29,32)(H,30,33)/t20-,22+,24-,26-/m1/s1				lincs	LSM-34446;	;formula	C27H31ClN2O6
chebi:47938				alpha-D-glucosyl-(1->4)-aldehydo-D-mannose		C12H22O11	4-O-alpha-D-glucopyranosyl-D-mannose	OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C=O	DKXNBNKWCZZMJT-BBFNFCGLSA-N	alpha-D-glucopyranosyl-(1->4)-aldehydo-D-manno-hexose	342.29648	alpha-D-glucopyranosyl-(1->4)-aldehydo-D-mannose	InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1		chebi:16432		beilstein	93793;	;formula	C12H22O11
chebi:91621				N-[3-(1-azepanyl)propyl]-2-cyclohexyl-2-phenylacetamide		InChI=1S/C23H36N2O/c26-23(24-16-11-19-25-17-9-1-2-10-18-25)22(20-12-5-3-6-13-20)21-14-7-4-8-15-21/h3,5-6,12-13,21-22H,1-2,4,7-11,14-19H2,(H,24,26)	C1CCCN(CC1)CCCNC(=O)C(C2CCCCC2)C3=CC=CC=C3	AGKAAJMNNVUNDK-UHFFFAOYSA-N	356.546	C23H36N2O		chebi:22160		lincs	LSM-1443;	;formula	C23H36N2O
chebi:103042				2-[(2R,4aS,12aS)-8-[(2-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-propan-2-ylphenyl)acetamide		ZFXZNAWVDNVUMV-RXWNPYQGSA-N	C31H34ClN3O6S	CC(C)C1=CC(=CC=C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC4=C(C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5Cl)C(=O)N3C	InChI=1S/C31H34ClN3O6S/c1-19(2)20-7-6-8-21(15-20)33-30(36)17-23-12-13-26-28(41-23)18-40-27-14-11-22(16-24(27)31(37)35(26)3)34-42(38,39)29-10-5-4-9-25(29)32/h4-11,14-16,19,23,26,28,34H,12-13,17-18H2,1-3H3,(H,33,36)/t23-,26+,28-/m1/s1	612.138		chebi:35358		lincs	LSM-14388;	;formula	C31H34ClN3O6S
chebi:99294				(2R,3R,4R)-4-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-2-azetidinecarbonitrile		342.414	SEDZELNMUHOWSZ-OKZBNKHCSA-N	InChI=1S/C18H18N2O3S/c19-11-16-18(15-9-5-2-6-10-15)17(12-21)20(16)24(22,23)13-14-7-3-1-4-8-14/h1-10,16-18,21H,12-13H2/t16-,17-,18+/m0/s1	C1=CC=C(C=C1)CS(=O)(=O)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=CC=C3)CO	C18H18N2O3S				lincs	LSM-10673;	;formula	C18H18N2O3S
chebi:125739				(6R,7S,8R)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C24H25N3O3	CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CN=CC=C4	InChI=1S/C24H25N3O3/c1-2-3-4-6-17-8-10-18(11-9-17)23-20-14-26(15-22(29)27(20)21(23)16-28)24(30)19-7-5-12-25-13-19/h5,7-13,20-21,23,28H,2-3,14-16H2,1H3/t20-,21-,23-/m0/s1	403.475	GFTMAWDXPFZQQI-FUDKSRODSA-N				lincs	LSM-37308;	;formula	C24H25N3O3
chebi:126612				[(1S)-7-methoxy-2-(pyridin-4-ylmethyl)-1'-[[4-(2-pyridinyl)phenyl]methyl]-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C35H37N5O2	559.702	RIBPBJMOZQOLJW-JGCGQSQUSA-N	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)CC5=CC=C(C=C5)C6=CC=CC=N6)CC7=CC=NC=C7)CO	InChI=1S/C35H37N5O2/c1-42-28-9-10-29-31(20-28)38-34-32(23-41)40(22-26-11-16-36-17-12-26)24-35(33(29)34)13-18-39(19-14-35)21-25-5-7-27(8-6-25)30-4-2-3-15-37-30/h2-12,15-17,20,32,38,41H,13-14,18-19,21-24H2,1H3/t32-/m1/s1				lincs	LSM-38175;	;formula	C35H37N5O2
chebi:32122				Sarpogrelate hydrochloride		C24H31NO6.HCl	Sarpogrelate hydrochloride				cas	135159-51-2;	;kegg	D01624;	;formula	C24H31NO6.HCl
chebi:9548				Thiobinupharidine		C30H42N2O2S	C[C@@H]1CC[C@H](N2C[C@]3(CS[C@]4(C3)CC[C@H]3[C@H](C)CC[C@H](N3C4)c3ccoc3)CC[C@@H]12)c1ccoc1	Thiobinupharidine	InChI=1S/C30H42N2O2S/c1-21-3-5-27(23-9-13-33-15-23)31-18-29(11-7-25(21)31)17-30(35-20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-34-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/t21-,22-,25+,26+,27+,28+,29+,30+/m1/s1	494.734	WBMOHCBEBDKSBI-JYZUVFRYSA-N				cas	30343-72-7;	;kegg	C09990;	;knapsack	C00001985;	;formula	C30H42N2O2S
chebi:15788		chebi:19905	chebi:1401	chebi:11707		3,5-dichlorocatechol		3,5-Dichlorocatechol	3,5-dichlorocatechol	Oc1cc(Cl)cc(Cl)c1O	3,5-dichlorobenzene-1,2-diol	XSXYVLIPQMXCBV-UHFFFAOYSA-N	1,2-dihydroxy-4,6-dichlorobenzene	C6H4Cl2O2	179.00016	InChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H		chebi:23699		pmid	23409454	16637006;	;cas	13673-92-2;	;pdbechem	35C;	;kegg	C02933;	;gmelin	936961;	;formula	C6H4Cl2O2;	;um-bbd_compid	c0290;	;beilstein	2209259;	;metacyc	35-DICHLOROCATECHOL;	;reaxys	2209259
chebi:51201				4,6,10,12,16,18,22,24,25,26,27,28-dodecamethylcalix[4]arene		528.80912	Cc1cc(C)c2Cc3c(C)cc(C)c(Cc4c(C)cc(C)c(Cc5c(C)cc(C)c(Cc1c2C)c5C)c4C)c3C	C40H48	LGEIYNNFQMAPMD-UHFFFAOYSA-N	4,6,10,12,16,18,22,24,25,26,27,28-dodecamethylpentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene	InChI=1S/C40H48/c1-21-13-22(2)35-18-36-25(5)15-26(6)39(31(36)11)20-40-28(8)16-27(7)38(32(40)12)19-37-24(4)14-23(3)34(30(37)10)17-33(21)29(35)9/h13-16H,17-20H2,1-12H3				beilstein	2550536;	;formula	C40H48
chebi:82327				Ethyl acrylate		C5H8O2	100.11580	CCOC(=O)C=C	InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3	JIGUQPWFLRLWPJ-UHFFFAOYSA-N		chebi:51702		cas	140-88-5;	;kegg	C19238;	;formula	C5H8O2
chebi:96623				N-[[(2R,3R)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@H](C)CO	C28H33N3O6	InChI=1S/C28H33N3O6/c1-17-13-31(18(2)15-32)28(34)22-10-21(19-6-4-5-7-19)12-29-26(22)37-25(17)14-30(3)27(33)20-8-9-23-24(11-20)36-16-35-23/h6,8-12,17-18,25,32H,4-5,7,13-16H2,1-3H3/t17-,18-,25+/m1/s1	PGLSEMLPCXRKER-GAKIBJFNSA-N	507.579				lincs	LSM-8002;	;formula	C28H33N3O6
chebi:115743				1-(2,4-dichlorophenyl)-5-(dimethylamino)-3-penta-1,4-dienone		CN(C)C=CC(=O)C=CC1=C(C=C(C=C1)Cl)Cl	InChI=1S/C13H13Cl2NO/c1-16(2)8-7-12(17)6-4-10-3-5-11(14)9-13(10)15/h3-9H,1-2H3	270.155	NPWVLJBJSWANRE-UHFFFAOYSA-N	C13H13Cl2NO				lincs	LSM-27200;	;formula	C13H13Cl2NO
chebi:106333				(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		372.258	WOUSVQRWYFHTGE-CWSCBRNRSA-N	C15H22BrN3O3	InChI=1S/C15H22BrN3O3/c1-9-7-19(10(2)8-20)15(21)12-4-11(16)5-18-14(12)22-13(9)6-17-3/h4-5,9-10,13,17,20H,6-8H2,1-3H3/t9-,10+,13-/m0/s1	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CNC)Br)[C@H](C)CO		chebi:35618		lincs	LSM-17693;	;formula	C15H22BrN3O3
chebi:123706				1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C	InChI=1S/C31H46N4O6/c1-21-18-35(22(2)20-36)30(37)27-17-25(33-31(38)32-24-10-13-26(39-6)14-11-24)12-15-28(27)41-23(3)9-7-8-16-40-29(21)19-34(4)5/h10-15,17,21-23,29,36H,7-9,16,18-20H2,1-6H3,(H2,32,33,38)/t21-,22+,23-,29+/m0/s1	PSEUFYCSFOBFBF-LQZKXZFMSA-N	C31H46N4O6	570.721		chebi:24995		lincs	LSM-35148;	;formula	C31H46N4O6
chebi:100565				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		FJJBSMMGLKBUIQ-GKYRZQBGSA-N	COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	InChI=1S/C28H29N3O6/c1-35-23-7-3-2-5-17(23)15-30-26(33)13-20-12-22-21-11-19(31-28(34)18-6-4-10-29-14-18)8-9-24(21)37-27(22)25(16-32)36-20/h2-11,14,20,22,25,27,32H,12-13,15-16H2,1H3,(H,30,33)(H,31,34)/t20-,22-,25-,27+/m1/s1	C28H29N3O6	503.547				lincs	LSM-11939;	;formula	C28H29N3O6
chebi:83937				14-hydroxypalmitic acid		272.42350	omega-2-hydroxypalmitic acid	InChI=1S/C16H32O3/c1-2-15(17)13-11-9-7-5-3-4-6-8-10-12-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)	KBDZCYDPGRYCRM-UHFFFAOYSA-N	14-hydroxyhexadecanoic acid	C16H32O3	CCC(O)CCCCCCCCCCCCC(O)=O		chebi:15904	chebi:24654		reaxys	10694504;	;formula	C16H32O3
chebi:31636				Fridamycin E		C19H16O7	Fridamycin E	C[C@](O)(CC(O)=O)Cc1ccc2C(=O)c3c(O)cccc3C(=O)c2c1O	MVEDBMGRQONWSQ-LJQANCHMSA-N	356.327	InChI=1S/C19H16O7/c1-19(26,8-13(21)22)7-9-5-6-11-15(16(9)23)18(25)10-3-2-4-12(20)14(10)17(11)24/h2-6,20,23,26H,7-8H2,1H3,(H,21,22)/t19-/m1/s1		chebi:22580		kegg	C12451;	;formula	C19H16O7
chebi:132935				3-hydroxysebacate(2-)		OC(CCCCCCC([O-])=O)CC([O-])=O	3-hydroxydecanedioate(2-)	InChI=1S/C10H18O5/c11-8(7-10(14)15)5-3-1-2-4-6-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)/p-2	C10H16O5	OQYZCCKCJQWHIE-UHFFFAOYSA-L	216.231	3-hydroxydecanedioate	3-hydroxysebacate		chebi:132934	chebi:133251	chebi:28965		formula	C10H16O5
chebi:123713				N-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	C31H45N3O8S	KQLDLPDWVHVVHP-CQWWOBEDSA-N	619.772	InChI=1S/C31H45N3O8S/c1-21-16-34(22(2)19-35)31(36)26-15-25(32-43(5,37)38)10-12-27(26)42-23(3)8-6-7-13-39-30(21)18-33(4)17-24-9-11-28-29(14-24)41-20-40-28/h9-12,14-15,21-23,30,32,35H,6-8,13,16-20H2,1-5H3/t21-,22-,23-,30-/m0/s1		chebi:24995		lincs	LSM-35155;	;formula	C31H45N3O8S
chebi:88366				DG(18:1(11Z)/18:1(11Z)/0:0)		C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])O	Diacylglycerol	DG(18:1w7/18:1w7)	Diglyceride	DG(18:1n7/18:1n7)	Diacylglycerol(18:1/18:1)	DAG(18:1/18:1)	620.987	DAG(18:1w7/18:1w7)	C39H72O5	Diacylglycerol(36:2)	Diacylglycerol(18:1w7/18:1w7)	DG(36:2)	DG(18:1/18:1)	InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,37,40H,3-12,17-36H2,1-2H3/b15-13-,16-14-/t37-/m0/s1	1,2-Divaccenoyl-rac-glycerol	(2S)-1-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (11Z)-octadec-11-enoate	DAG(36:2)	DAG(18:1n7/18:1n7)	JQTCHIYVEDEVBR-ZHDGQSQGSA-N	Diacylglycerol(18:1n7/18:1n7)		chebi:18035		hmdb	HMDB07188;	;pmid	20671299;	;formula	C39H72O5
chebi:96638				3-fluoro-N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)N=N2)[C@H](C)CO	HYLLQKBLPQWSSO-LZJOCLMNSA-N	InChI=1S/C22H32FN5O5S/c1-16-11-28(17(2)14-29)22(30)8-5-9-27-12-19(24-25-27)15-33-21(16)13-26(3)34(31,32)20-7-4-6-18(23)10-20/h4,6-7,10,12,16-17,21,29H,5,8-9,11,13-15H2,1-3H3/t16-,17-,21+/m1/s1	C22H32FN5O5S	497.585		chebi:24995		lincs	LSM-8017;	;formula	C22H32FN5O5S
chebi:113520				1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		YYALKDZNPSDWDC-KGVIQGDOSA-N	488.581	InChI=1S/C24H36N6O5/c1-17-12-30(18(2)15-31)23(32)9-6-10-29-13-20(26-27-29)16-35-22(17)14-28(3)24(33)25-19-7-5-8-21(11-19)34-4/h5,7-8,11,13,17-18,22,31H,6,9-10,12,14-16H2,1-4H3,(H,25,33)/t17-,18+,22-/m1/s1	C24H36N6O5	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-24927;	;formula	C24H36N6O5
chebi:129727				(1R)-2-(cyclopropylmethyl)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		QYNZWUQEWSOVAR-DEOSSOPVSA-N	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)C(=O)NC5=CC(=CC=C5)F)CC6CC6)CO	C28H33FN4O3	InChI=1S/C28H33FN4O3/c1-36-21-7-8-22-23(14-21)31-26-24(16-34)33(15-18-5-6-18)17-28(25(22)26)9-11-32(12-10-28)27(35)30-20-4-2-3-19(29)13-20/h2-4,7-8,13-14,18,24,31,34H,5-6,9-12,15-17H2,1H3,(H,30,35)/t24-/m0/s1	492.586				lincs	LSM-41278;	;formula	C28H33FN4O3
chebi:91525				LSM-1312		C35H23N3O3	533.577	C1=CC=C(C=C1)C2C3=C(C=CC4=CC=CC=C43)OC5=NC=NC(=C25)N(C(=O)C6=CC=CC=C6)C(=O)C7=CC=CC=C7	ZYZWLLGUNPRGAX-UHFFFAOYSA-N	InChI=1S/C35H23N3O3/c39-34(25-15-6-2-7-16-25)38(35(40)26-17-8-3-9-18-26)32-31-29(24-13-4-1-5-14-24)30-27-19-11-10-12-23(27)20-21-28(30)41-33(31)37-22-36-32/h1-22,29H				lincs	LSM-1312;	;formula	C35H23N3O3
chebi:32188				Tegafur		Tegafur	InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)	Fc1cn(C2CCCO2)c(=O)[nH]c1=O	200.167	C8H9FN2O3	WFWLQNSHRPWKFK-UHFFFAOYSA-N				cas	17902-23-7;	;lincs	LSM-5155;	;kegg	C12673	D01244;	;formula	C8H9FN2O3
chebi:30481				trihydridotellurium(.)		[TeH3](.)	trihydridotellurium(.)	130.62382	H3Te	InChI=1S/H3Te/h1H3	[H][Te]([H])[H]	NYZKSQXXYHMOMF-UHFFFAOYSA-N	lambda(4)-tellanyl	H3Te(.)				formula	H3Te
chebi:63467				delta-amyrin		InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28-,29+,30+/m0/s1	(3beta)-olean-13(18)-en-3-ol	JOCIRBSYAYKMEF-YDPPSCFKSA-N	delta-amyrin	C30H50O	olean-13(18)-en-3beta-ol	[H][C@@]12CC[C@]3(C)[C@]([H])(CCC4=C5CC(C)(C)CC[C@]5(C)CC[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C	426.71740		chebi:35681		reaxys	2569379;	;formula	C30H50O;	;pmid	19695573	21059824
chebi:114456				4-[(2-chlorophenyl)hydrazo]-5-methyl-3-pyrazolone		CC1=C(C(=O)N=N1)NNC2=CC=CC=C2Cl	C10H9ClN4O	236.658	GCFOFUWHRPNGJP-UHFFFAOYSA-N	InChI=1S/C10H9ClN4O/c1-6-9(10(16)15-12-6)14-13-8-5-3-2-4-7(8)11/h2-5,13H,1H3,(H,14,15,16)				lincs	LSM-25917;	;formula	C10H9ClN4O
chebi:91718				3,5-dimethyl-4-[(4-methylphenyl)sulfonyl-phenylmethyl]isoxazole		ZEKHPEYYOIKDQJ-UHFFFAOYSA-N	CC1=CC=C(C=C1)S(=O)(=O)C(C2=CC=CC=C2)C3=C(ON=C3C)C	InChI=1S/C19H19NO3S/c1-13-9-11-17(12-10-13)24(21,22)19(16-7-5-4-6-8-16)18-14(2)20-23-15(18)3/h4-12,19H,1-3H3	341.426	C19H19NO3S				lincs	LSM-1572;	;formula	C19H19NO3S
chebi:6612				MC-3761		COC(=O)c1cc(Oc2c(Cl)cc(Cl)cc2Cl)ccc1[N+]([O-])=O	KZPZKNHAIWLBJQ-UHFFFAOYSA-N	C14H8Cl3NO5	InChI=1S/C14H8Cl3NO5/c1-22-14(19)9-6-8(2-3-12(9)18(20)21)23-13-10(16)4-7(15)5-11(13)17/h2-6H,1H3	MC-3761	376.576		chebi:25553		kegg	C11067;	;formula	C14H8Cl3NO5
chebi:106998				N-[(3S,9S,10R)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C35H52N4O6	ZMTJRORPEDZKCY-JVPIYLDOSA-N	InChI=1S/C35H52N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-34(42)28-14-8-7-9-15-28)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)33(41)16-12-19-37(4)5/h7-9,14-15,17-18,21,25-27,32,40H,10-13,16,19-20,22-24H2,1-6H3,(H,36,42)/t25-,26+,27+,32-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	624.812		chebi:24995		lincs	LSM-18352;	;formula	C35H52N4O6
chebi:77645				2',4,4',6'-tetrahydroxychalcone(1-)		2',4,4',6'-tetrahydroxychalcone	C15H11O5	Oc1ccc(\\C=C\\C(=O)c2c(O)cc(O)cc2[O-])cc1	InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/p-1/b6-3+	YQHMWTPYORBCMF-ZZXKWVIFSA-M	271.24540	3,5-dihydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenolate		chebi:15413		formula	C15H11O5
chebi:76513				(3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA(4-)		InChI=1S/C57H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,43-46,50-52,56,65,68-69H,4,7,10,13,16,19,22-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t45-,46-,50-,51-,52+,56-/m1/s1	C57H90N7O18P3S	XWQWNHYCZCOINL-XGXBGGTPSA-J	(R)-3-OH-C36:6(omega-3)-CoA(4-)	(3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriaconta-18,21,24,27,30,33-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(R)-3-hydroxy-(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-coenzyme A(4-)	1286.34700	(3R)-hydroxy-(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA	(R)-3-hydroxy-(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4-)	D-3-hydroxy-(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4-)		chebi:84948	chebi:57319	chebi:65102		formula	C57H90N7O18P3S
chebi:24333				glutaryl-CoAs		glutaryl-CoAs		chebi:37555		
chebi:104344				N-[(4S,7R,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		CQIKJOZGEFZHGH-IMWIBFENSA-N	495.677	InChI=1S/C25H41N3O5S/c1-6-34(30,31)26-21-11-12-23-22(13-21)25(29)27(4)16-24(32-5)18(2)14-28(19(3)17-33-23)15-20-9-7-8-10-20/h11-13,18-20,24,26H,6-10,14-17H2,1-5H3/t18-,19+,24+/m1/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C	C25H41N3O5S		chebi:24995		lincs	LSM-15709;	;formula	C25H41N3O5S
chebi:97436				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenylpiperazin-1-yl)ethanone		C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)C3=NC=CN=C3)O)O[C@H]1CC(=O)N4CCN(CC4)C5=CC=CC=C5	495.572	InChI=1S/C26H33N5O5/c32-20-16-31(26(34)22-15-27-8-9-28-22)23-7-6-21(36-24(23)18-35-17-20)14-25(33)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-5,8-9,15,20-21,23-24,32H,6-7,10-14,16-18H2/t20-,21+,23+,24-/m0/s1	C26H33N5O5	LCHNJAZNAXXEPD-SCDRESIJSA-N				lincs	LSM-8815;	;formula	C26H33N5O5
chebi:5294				Gelsemine		C20H22N2O2	Gelsemine	InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13?,15+,16+,17-,19-,20-/m0/s1	NFYYATWFXNPTRM-ICFOCEFXSA-N	322.402	CN1C[C@@]2(C=C)C3C[C@H]4OC[C@@H]3[C@@H]1[C@@H]2[C@@]41C(=O)Nc2ccccc12				cas	509-15-9;	;kegg	C09207;	;knapsack	C00001734;	;formula	C20H22N2O2
chebi:17687		chebi:5464	chebi:20215	chebi:42804	chebi:24378	chebi:11894		glycocholic acid		RFDAIACWWDREDC-FRVQLJSFSA-N	N-[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine	3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oylglycine	C26H43NO6	C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine	465.62270	Glycocholic acid	GLYCOCHOLIC ACID	N-choloylglycine	N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycine	InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1				wikipedia	Glycocholic_acid;	;lincs	LSM-3222;	;kegg	C01921;	;formula	C26H43NO6;	;lipid_maps_instance	LMST05030001;	;cas	475-31-0;	;metacyc	GLYCOCHOLIC_ACID;	;knapsack	C00030410;	;pmid	22770225;	;beilstein	2955826;	;pdbechem	GCH;	;hmdb	HMDB00138;	;drugbank	DB02691;	;reaxys	2955826
chebi:110702				N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		OOYNITMNEHZMFB-BSRJHKFKSA-N	C24H34N4O5S	InChI=1S/C24H34N4O5S/c1-17-13-28(14-19-7-6-10-25-12-19)18(2)16-33-22-11-20(26-34(5,30)31)8-9-21(22)24(29)27(3)15-23(17)32-4/h6-12,17-18,23,26H,13-16H2,1-5H3/t17-,18-,23-/m0/s1	490.618	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3		chebi:24995		lincs	LSM-22147;	;formula	C24H34N4O5S
chebi:80839				isoliquiritin		4-[(1E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenyl beta-D-glucopyranoside	OC[C@H]1O[C@@H](Oc2ccc(\\C=C\\C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	4-beta-D-glucopyranosyloxy-2',4'-dihydroxy-trans-chalcone	YNWXJFQOCHMPCK-LXGDFETPSA-N	InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1	C21H22O9	418.39400		chebi:23086	chebi:22798		kegg	C16978;	;hmdb	HMDB37318;	;formula	C21H22O9;	;lipid_maps_instance	LMPK12120021;	;cas	5041-81-6;	;pmid	25871879	24247527	23336517	23325115;	;reaxys	59159
chebi:30959		chebi:12043	chebi:20473		4-pyridoxate		C8H8NO4	HXACOUQIXZGNBF-UHFFFAOYSA-M	3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylate	Cc1ncc(CO)c(C([O-])=O)c1O	InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/p-1	4-pyridoxate	182.15346	3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinate		chebi:132948		formula	C8H8NO4
chebi:18310		chebi:13435	chebi:2576	chebi:22317		alkane		alkane	alcanos	Alkan	C[*]	an alkane	Alkane	alcane	CH3R	alcano	RH	alcanes	alkanes				kegg	C01371;	;formula	CH3R
chebi:57715				UDP-N-acetyl-D-mannosamine(2-)		605.33780	uridine 5'-[3-(2-amino-2-deoxy-D-mannopyranosyl) diphosphate]	UDP-N-acetyl-D-mannosamine	CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	UDP-N-acetyl-D-mannosamine dianion	InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10+,11-,12-,13-,14-,15-,16?/m1/s1	LFTYTUAZOPRMMI-GURWZFJLSA-L	C17H25N3O17P2				formula	C17H25N3O17P2
chebi:8959				S-Glutathionyl-L-cysteine		S-Glutathionyl-L-cysteine	OC([C@H](CCC(N[C@H](C(NCC(O)=O)=O)CSSC[C@@H](C(=O)O)N)=O)N)=O	426.468	InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/t6-,7-,8-/m0/s1	C13H22N4O8S2	BNRXZEPOHPEEAS-FXQIFTODSA-N		chebi:16670		kegg	C05526;	;formula	C13H22N4O8S2
chebi:113353				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)9-6-10-31-13-20(28-29-31)16-35-22(17)14-30(3)12-19-7-4-5-8-21(19)24(25,26)27/h4-5,7-8,13,17-18,22,33H,6,9-12,14-16H2,1-3H3/t17-,18+,22-/m0/s1	ZTOSEQHRKGCZOZ-SVMVAKDDSA-N	C24H34F3N5O3	497.555	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-24764;	;formula	C24H34F3N5O3
chebi:128465				[(1R)-1'-(cyclohexylmethyl)-7-methoxy-9-methyl-2-methylsulfonyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C26H39N3O4S	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)CC5CCCCC5)S(=O)(=O)C)CO	489.673	InChI=1S/C26H39N3O4S/c1-27-22-15-20(33-2)9-10-21(22)24-25(27)23(17-30)29(34(3,31)32)18-26(24)11-13-28(14-12-26)16-19-7-5-4-6-8-19/h9-10,15,19,23,30H,4-8,11-14,16-18H2,1-3H3/t23-/m0/s1	BZTKMVQRNBZKQT-QHCPKHFHSA-N				lincs	LSM-40019;	;formula	C26H39N3O4S
chebi:121467				2-[[4-phenyl-5-(propylthio)-1,2,4-triazol-3-yl]methylthio]-1,3-benzothiazole		OIAZFFXIXTUXFO-UHFFFAOYSA-N	InChI=1S/C19H18N4S3/c1-2-12-24-18-22-21-17(23(18)14-8-4-3-5-9-14)13-25-19-20-15-10-6-7-11-16(15)26-19/h3-11H,2,12-13H2,1H3	CCCSC1=NN=C(N1C2=CC=CC=C2)CSC3=NC4=CC=CC=C4S3	398.572	C19H18N4S3				lincs	LSM-32910;	;formula	C19H18N4S3
chebi:84404				ceramide 1-phosphate(2-)		a ceramide 1-phosphate	N-acylsphingoid base 1-phosphate(2-)	195.06840	C4H6NO6PR2	O[C@H]([*])[C@H](COP([O-])([O-])=O)NC([*])=O				formula	C4H6NO6PR2
chebi:94202				4-(3,5-dichloroanilino)-3-nitro-1-benzopyran-2-one		C1=CC=C2C(=C1)C(=C(C(=O)O2)[N+](=O)[O-])NC3=CC(=CC(=C3)Cl)Cl	InChI=1S/C15H8Cl2N2O4/c16-8-5-9(17)7-10(6-8)18-13-11-3-1-2-4-12(11)23-15(20)14(13)19(21)22/h1-7,18H	351.141	KMPUYUUZLQNNFX-UHFFFAOYSA-N	C15H8Cl2N2O4				lincs	LSM-4822;	;formula	C15H8Cl2N2O4
chebi:133526				oxo-DoHE(1-)		oxo-docosahexaenoate	oxo-docosahexaenoate(1-)		chebi:59836		formula	
chebi:36964				carbonodithioic acid		CH2OS2	carbonodithioic acid	H2COS2	dithiocarbonic acid				formula	CH2OS2
chebi:82163				1,2-Dichloropropane		C3H6Cl2	112.98600	InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3	KNKRKFALVUDBJE-UHFFFAOYSA-N	CC(Cl)CCl				cas	78-87-5;	;kegg	C19034;	;formula	C3H6Cl2
chebi:69312				Operculinoside D		OHBOIROQVADHLU-COBIJELOSA-N	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@]([H])([C@H](O)C[C@@]32C)[C@]2(C)CC[C@H](O2)C(C)(C)O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C	963.15330	C48H82O19	InChI=1S/C48H82O19/c1-43(2)26-11-15-46(6)27(45(26,5)14-12-28(43)64-42-39(36(58)33(55)25(20-51)63-42)65-40-37(59)34(56)31(53)23(18-49)61-40)10-9-21-30(22(52)17-47(21,46)7)48(8)16-13-29(66-48)44(3,4)67-41-38(60)35(57)32(54)24(19-50)62-41/h21-42,49-60H,9-20H2,1-8H3/t21-,22-,23-,24-,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,45+,46-,47-,48+/m1/s1	(20S,24S)-20,24-epoxy-25-beta-D-glucopyranosyloxy-3beta,16R-dihydroxydammarane3-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside				pmid	21866900;	;formula	C48H82O19
chebi:97169				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		C28H35N3O6	ATPIYVGDEBDNGC-HFFYFMGZSA-N	InChI=1S/C28H35N3O6/c1-35-20-10-7-18(8-11-20)30-28(34)31-19-9-12-24-22(13-19)23-14-21(36-25(16-32)27(23)37-24)15-26(33)29-17-5-3-2-4-6-17/h7-13,17,21,23,25,27,32H,2-6,14-16H2,1H3,(H,29,33)(H2,30,31,34)/t21-,23+,25-,27-/m0/s1	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NC5CCCCC5	509.595				lincs	LSM-8548;	;formula	C28H35N3O6
chebi:105349				3-anilino-1-(3-nitrophenyl)-1-propanone		C15H14N2O3	HZWOIIAHZHTTNX-UHFFFAOYSA-N	C1=CC=C(C=C1)NCCC(=O)C2=CC(=CC=C2)[N+](=O)[O-]	InChI=1S/C15H14N2O3/c18-15(9-10-16-13-6-2-1-3-7-13)12-5-4-8-14(11-12)17(19)20/h1-8,11,16H,9-10H2	270.284		chebi:76224		lincs	LSM-16712;	;formula	C15H14N2O3
chebi:36206				3-hydroxylauric acid		3-OH dodecanoic acid	3-hydroxy-dodecanoic acid	beta-OH lauric acid	CCCCCCCCCC(O)CC(O)=O	216.31716	3-OH lauric acid	C12H24O3	InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)	beta-hydroxydodecanoic acid	beta-hydroxylauric acid	3-hydroxydodecanoic acid	beta-OH dodecanoic acid	MUCMKTPAZLSKTL-UHFFFAOYSA-N		chebi:59845	chebi:59554		beilstein	1774915;	;cas	1883-13-2;	;pmid	11948802;	;formula	C12H24O3;	;lipid_maps_instance	LMFA01050037
chebi:2902				Atalanine		Atalanine	C34H30N2O9	InChI=1S/C34H30N2O9/c1-14(2)34-33(42)26-23(45-34)13-20(38)25-29(26)36(4)27-16(31(25)40)7-6-8-21(27)44-22-10-9-17-28(32(22)41)35(3)18-11-15(43-5)12-19(37)24(18)30(17)39/h6-14,33-34,37-38,41-42H,1-5H3/t33-,34+/m0/s1	COc1cc(O)c2c(c1)n(C)c1c(O)c(Oc3cccc4c3n(C)c3c5[C@H](O)[C@H](Oc5cc(O)c3c4=O)C(C)C)ccc1c2=O	610.611	PLAXYWZLYBHIDB-SZAHLOSFSA-N				cas	50906-85-9;	;kegg	C10644;	;knapsack	C00002138;	;formula	C34H30N2O9
chebi:129005				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide		C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC(=CC=C3)C(F)(F)F)O)O[C@@H]1CC(=O)NCC4=CC=C(C=C4)F	CDCIDHFBGGTAFL-QPXUXIHVSA-N	C26H30F4N2O4	InChI=1S/C26H30F4N2O4/c27-20-6-4-17(5-7-20)12-31-25(34)11-22-8-9-23-24(36-22)16-35-15-21(33)14-32(23)13-18-2-1-3-19(10-18)26(28,29)30/h1-7,10,21-24,33H,8-9,11-16H2,(H,31,34)/t21-,22+,23-,24+/m1/s1	510.522				lincs	LSM-40557;	;formula	C26H30F4N2O4
chebi:94711				(8R,9S,13S,14R)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one		270.367	DNXHEGUUPJUMQT-KONPQCLYSA-N	C[C@]12CC[C@H]3[C@H]([C@H]1CCC2=O)CCC4=C3C=CC(=C4)O	C18H22O2	InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16-,18+/m1/s1				lincs	LSM-5772;	;formula	C18H22O2
chebi:109598				2-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-quinazolinyl]thio]-N-(thiophen-2-ylmethyl)acetamide		InChI=1S/C22H18FN3O2S2/c23-16-9-7-15(8-10-16)13-26-21(28)18-5-1-2-6-19(18)25-22(26)30-14-20(27)24-12-17-4-3-11-29-17/h1-11H,12-14H2,(H,24,27)	C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC(=O)NCC3=CC=CS3)CC4=CC=C(C=C4)F	FHBRJJQTFSTYDE-UHFFFAOYSA-N	C22H18FN3O2S2	439.529				lincs	LSM-21026;	;formula	C22H18FN3O2S2
chebi:123432				3-[(6-ethyl-4-thieno[2,3-d]pyrimidinyl)hydrazo]-2-indolone		InChI=1S/C16H13N5OS/c1-2-9-7-11-14(17-8-18-16(11)23-9)21-20-13-10-5-3-4-6-12(10)19-15(13)22/h3-8H,2H2,1H3,(H,17,18,21)(H,19,20,22)	C16H13N5OS	OQQPZDNQXFRKLK-UHFFFAOYSA-N	323.374	CCC1=CC2=C(N=CN=C2S1)NNC3=C4C=CC=CC4=NC3=O				lincs	LSM-34874;	;formula	C16H13N5OS
chebi:114255				6-(1H-benzimidazol-2-yl)-2-methyl-1H-benzimidazole		InChI=1S/C15H12N4/c1-9-16-13-7-6-10(8-14(13)17-9)15-18-11-4-2-3-5-12(11)19-15/h2-8H,1H3,(H,16,17)(H,18,19)	HZMWWKXPSYSLQD-UHFFFAOYSA-N	C15H12N4	CC1=NC2=C(N1)C=C(C=C2)C3=NC4=CC=CC=C4N3	248.283				lincs	LSM-25715;	;formula	C15H12N4
chebi:121357				4-chlorobenzoic acid 2-(2-amino-3-cyano-1-pyrrolo[3,2-b]quinoxalinyl)ethyl ester		InChI=1S/C20H14ClN5O2/c21-13-7-5-12(6-8-13)20(27)28-10-9-26-18(23)14(11-22)17-19(26)25-16-4-2-1-3-15(16)24-17/h1-8H,9-10,23H2	C1=CC=C2C(=C1)N=C3C(=C(N(C3=N2)CCOC(=O)C4=CC=C(C=C4)Cl)N)C#N	BTHBBLZEGFZFSM-UHFFFAOYSA-N	391.811	C20H14ClN5O2				lincs	LSM-32800;	;formula	C20H14ClN5O2
chebi:118033				1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]-3-(4-methoxyphenyl)urea		InChI=1S/C23H28N6O4/c1-32-17-7-5-16(6-8-17)25-23(31)26-20-10-9-18(33-22(20)15-30)11-13-29-14-21(27-28-29)19-4-2-3-12-24-19/h2-8,12,14,18,20,22,30H,9-11,13,15H2,1H3,(H2,25,26,31)/t18-,20-,22-/m1/s1	YPLZJHKSEUDEKT-SYYKKAFVSA-N	COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCN3C=C(N=N3)C4=CC=CC=N4	452.507	C23H28N6O4				lincs	LSM-29482;	;formula	C23H28N6O4
chebi:89720				Benzofuran, 4,7-dimethyl-		InChI=1S/C10H10O/c1-7-3-4-8(2)10-9(7)5-6-11-10/h3-6H,1-2H3	C10H10O	146.186	CC=1C=CC(C)=C2C1C=CO2	4,7-Dimethyl-1-benzofuran	PFXVPEGRXODMIQ-UHFFFAOYSA-N	4,7-dimethyl-1-benzofuran				hmdb	HMDB59897;	;pmid	24421258;	;formula	C10H10O
chebi:106184				N-[[(2R,3R)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridinecarboxamide		464.558	HJKYHUWIGCJTPR-STSQHVNTSA-N	C26H32N4O4	InChI=1S/C26H32N4O4/c1-17-14-30(18(2)16-31)25(32)21-12-20(19-8-4-5-9-19)13-28-24(21)34-23(17)15-29(3)26(33)22-10-6-7-11-27-22/h6-8,10-13,17-18,23,31H,4-5,9,14-16H2,1-3H3/t17-,18+,23+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=CC=CC=N4)[C@@H](C)CO		chebi:25529		lincs	LSM-17545;	;formula	C26H32N4O4
chebi:28925		chebi:25557	chebi:6708		mechlorethamine		Chlormethine	methylbis(beta-chloroethyl)amine	beta,beta'-dichlorodiethyl-N-methylamine	2-chloro-N-(2-chloroethyl)-N-methylethanamine	bis(beta-chloroethyl)methylamine	CN(CCCl)CCCl	methylbis(2-chloroethyl)amine	N-methyl-bis(beta-chloroethyl)amine	Mechlorethamine	nitrogen mustard	C5H11Cl2N	156.05298	InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3	chlormethine	2,2'-dichloro-N-methyldiethylamine	N-methyl-bis(2-chloroethyl)amine	HAWPXGHAZFHHAD-UHFFFAOYSA-N	bis(2-chloroethyl)methylamine				wikipedia	Mechlorethamine;	;cas	51-75-2;	;kegg	C07115	D07671;	;formula	C5H11Cl2N;	;drugbank	DB00888
chebi:77659				emodin(1-)		C15H9O5	emodin	269.22950	RHMXXJGYXNZAPX-UHFFFAOYSA-M	InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3/p-1	4,5-dihydroxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-olate	Cc1cc(O)c2C(=O)c3c(O)cc([O-])cc3C(=O)c2c1				formula	C15H9O5
chebi:93340				LSM-3706		414.498	CC1CCN(CC1)C(=O)CN2C3=C(C=C(C=C3)F)C4=C2C(=O)N5CCCSC5=N4	YISVHJQRWSRYBI-UHFFFAOYSA-N	InChI=1S/C21H23FN4O2S/c1-13-5-8-24(9-6-13)17(27)12-26-16-4-3-14(22)11-15(16)18-19(26)20(28)25-7-2-10-29-21(25)23-18/h3-4,11,13H,2,5-10,12H2,1H3	C21H23FN4O2S				lincs	LSM-3706;	;formula	C21H23FN4O2S
chebi:7770				olsalazine		5,5'-Azobis(salicylic acid)	Olsalazinum	OC(=O)c1cc(ccc1O)N=Nc1ccc(O)c(c1)C(O)=O	3,3'-diazene-1,2-diylbis(6-hydroxybenzoic acid)	Olsalazine	C14H10N2O6	QQBDLJCYGRGAKP-UHFFFAOYSA-N	3,3'-Azobis(6-hydroxybenzoic acid)	olsalazine	302.23900	InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)	Olsalazina		chebi:35692		wikipedia	Olsalazine;	;kegg	D08295	C07323;	;formula	C14H10N2O6;	;drugbank	DB01250;	;cas	15722-48-2;	;patent	US1157169	EP36636	DE278613	US4528367;	;reaxys	3218651
chebi:39341				(1R)-trans-cyphenothrin		cyphenothrin [(1R)-trans- isomers]	InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20-,21?,22+/m1/s1	cyano(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	CC(C)=C[C@@H]1[C@@H](C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C	FJDPATXIBIBRIM-QFMSAKRMSA-N	375.46024	C24H25NO3		chebi:31450		beilstein	2709106;	;formula	C24H25NO3
chebi:93253				3-[3-(2,4-dichlorophenoxy)propoxy]-6-methyl-2-nitropyridine		C15H14Cl2N2O4	InChI=1S/C15H14Cl2N2O4/c1-10-3-5-14(15(18-10)19(20)21)23-8-2-7-22-13-6-4-11(16)9-12(13)17/h3-6,9H,2,7-8H2,1H3	CC1=NC(=C(C=C1)OCCCOC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]	XPTKSQZMFMAYCL-UHFFFAOYSA-N	357.189		chebi:23697		lincs	LSM-3596;	;formula	C15H14Cl2N2O4
chebi:129575				N-(2-aminophenyl)-4-[[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[[(4-methoxyanilino)-oxomethyl]amino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzamide		C44H56N6O7	QJIARHQWIRWSQE-DLQZEWICSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N	780.953	InChI=1S/C44H56N6O7/c1-29-25-50(30(2)28-51)43(53)37-24-35(47-44(54)46-34-17-20-36(55-5)21-18-34)19-22-40(37)57-31(3)10-8-9-23-56-41(29)27-49(4)26-32-13-15-33(16-14-32)42(52)48-39-12-7-6-11-38(39)45/h6-7,11-22,24,29-31,41,51H,8-10,23,25-28,45H2,1-5H3,(H,48,52)(H2,46,47,54)/t29-,30+,31+,41-/m0/s1		chebi:22702		lincs	LSM-41126;	;formula	C44H56N6O7
chebi:75693				malvidin 3-O-(6-O-(E)-4-coumaroyl-beta-D-glucoside)		HXQOVGDXCHFLOP-KWNZYCHBSA-O	C32H31O14	malvidin-3-O-(6-O-trans-p-coumaryl-beta-D-glucoside)	COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\\C=C\\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	639.58010	5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenium-3-yl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside	InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p+1/t25-,28-,29+,30-,32-/m1/s1	Malvidin 3-(6''-p-coumarylglucoside)		chebi:35618	chebi:22798	chebi:36087		reaxys	9605442;	;formula	C32H31O14;	;lipid_maps_instance	LMPK12010383
chebi:79356				ibha#22		519.62700	3R-hydroxy-12R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tridecanoic acid	C28H41NO8	SUECAIROUVPYHD-JZBHREIRSA-N	(3R,12R)-12-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxytridecanoic acid	C[C@H](CCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12	InChI=1S/C28H41NO8/c1-18(11-7-5-3-4-6-8-12-20(30)15-26(32)33)35-28-24(31)16-25(19(2)36-28)37-27(34)22-17-29-23-14-10-9-13-21(22)23/h9-10,13-14,17-20,24-25,28-31H,3-8,11-12,15-16H2,1-2H3,(H,32,33)/t18-,19+,20-,24-,25-,28-/m1/s1		chebi:79024	chebi:61355	chebi:25384		smid	ibha%2322;	;cas	1355683-28-1;	;reaxys	22233523;	;formula	C28H41NO8;	;pmid	22239548
chebi:91034				beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-tetradecanoylsphingosine		N-(tetradecanoyl)-1-beta-lactosylsphing-4-enine	LacCer(d18:1/14:0)	C44H83NO13	N-(tetradecanoyl)-1-beta-lactosylsphingosine	InChI=1S/C44H83NO13/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-33(48)32(45-36(49)28-26-24-22-20-17-14-12-10-8-6-4-2)31-55-43-41(54)39(52)42(35(30-47)57-43)58-44-40(53)38(51)37(50)34(29-46)56-44/h25,27,32-35,37-44,46-48,50-54H,3-24,26,28-31H2,1-2H3,(H,45,49)/b27-25+/t32-,33+,34+,35+,37-,38-,39+,40+,41+,42+,43+,44-/m0/s1	N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]tetradecanamide	beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-tetradecanoylsphing-4-enine	834.130	JUDDTKPKWSMGFS-BJVHSUDMSA-N	[C@H]1([C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)O[C@@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O)O)CO	lactosylceramide (d18:1/14:0)		chebi:17950		formula	C44H83NO13;	;lipid_maps_instance	LMSP0501AB12
chebi:121353				3-amino-4-(1,3-benzothiazol-2-yl)-N-(3-chloro-2-methylphenyl)-5-phenylimino-2H-thiophene-2-carboxamide		InChI=1S/C25H19ClN4OS2/c1-14-16(26)10-7-12-17(14)29-23(31)22-21(27)20(24(33-22)28-15-8-3-2-4-9-15)25-30-18-11-5-6-13-19(18)32-25/h2-13,22H,27H2,1H3,(H,29,31)	C25H19ClN4OS2	NDRPKQJLWFUBLT-UHFFFAOYSA-N	491.031	CC1=C(C=CC=C1Cl)NC(=O)C2C(=C(C(=NC3=CC=CC=C3)S2)C4=NC5=CC=CC=C5S4)N				lincs	LSM-32796;	;formula	C25H19ClN4OS2
chebi:127864				N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-[1-oxo-2-(3-pyridinyl)ethyl]-3-phenyl-2-azetidinyl]methyl]-2-methoxy-N-methylacetamide		397.468	InChI=1S/C22H27N3O4/c1-24(21(28)15-29-2)13-18-22(17-8-4-3-5-9-17)19(14-26)25(18)20(27)11-16-7-6-10-23-12-16/h3-10,12,18-19,22,26H,11,13-15H2,1-2H3/t18-,19-,22-/m0/s1	C22H27N3O4	CN(C[C@H]1[C@@H]([C@@H](N1C(=O)CC2=CN=CC=C2)CO)C3=CC=CC=C3)C(=O)COC	XFIZHOKMCRTVSA-IPJJNNNSSA-N				lincs	LSM-39420;	;formula	C22H27N3O4
chebi:70409				stemofuran J		COc1cc(c(C)c(OC)c1C)-c1cc2c(O)cccc2o1	2-(3,5-dimethoxy-2,4-dimethylphenyl)-1-benzofuran-4-ol	TZBKBAHAEDHKJP-UHFFFAOYSA-N	InChI=1S/C18H18O4/c1-10-12(8-16(20-3)11(2)18(10)21-4)17-9-13-14(19)6-5-7-15(13)22-17/h5-9,19H,1-4H3	298.33310	C18H18O4				pmid	21126060	21049906;	;formula	C18H18O4
chebi:35859				zomepirac		5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetic acid	Zomepirac	InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)	C15H14ClNO3	[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid	ZXVNMYWKKDOREA-UHFFFAOYSA-N	291.73000	Cc1cc(CC(O)=O)n(C)c1C(=O)c1ccc(Cl)cc1		chebi:76224	chebi:25384		wikipedia	Zomepirac;	;beilstein	487946;	;lincs	LSM-6673;	;formula	C15H14ClNO3;	;cas	33369-31-2;	;drugbank	DB04828
chebi:105091				1,3-diethyl-5-[[4-(4-morpholinyl)anilino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione		C19H24N4O3S	388.486	CCN1C(=O)C(=CNC2=CC=C(C=C2)N3CCOCC3)C(=O)N(C1=S)CC	QWQLNHYQRDGGMK-UHFFFAOYSA-N	InChI=1S/C19H24N4O3S/c1-3-22-17(24)16(18(25)23(4-2)19(22)27)13-20-14-5-7-15(8-6-14)21-9-11-26-12-10-21/h5-8,13,20H,3-4,9-12H2,1-2H3				lincs	LSM-16454;	;formula	C19H24N4O3S
chebi:63076				diammonium citrate		diammonium hydrogen citrate	Ammonium monohydrogen citrate	diammonium 3-carboxy-3-hydroxypentanedioate	citric acid diammonium salt	Microstop	Dibasic ammonium citrate	2-Hydroxy-1,2,3-propanetricarboxylic acid, diammonium salt	Ammonium monohydrogencitrate	[NH4+].[NH4+].OC(=O)C(O)(CC([O-])=O)CC([O-])=O	226.18460	InChI=1S/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3	C6H14N2O7	ammonium citrate dibasic	Ammonium citrate, dibasic	YXVFQADLFFNVDS-UHFFFAOYSA-N	ammonium hydrogen citrate				cas	3012-65-5;	;pmid	1135135	679054	2704685	20339515	17869536;	;formula	C6H14N2O7;	;reaxys	13697855
chebi:21359				L-mannaric acid		O[C@H]([C@@H](O)[C@@H](O)C(O)=O)[C@@H](O)C(O)=O	InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4-/m1/s1	L-mannaric acid	DSLZVSRJTYRBFB-ZNIBRBMXSA-N	C6H10O8	210.13880		chebi:25161		beilstein	1728121;	;reaxys	1728121;	;formula	C6H10O8
chebi:107905				1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (3-bromophenyl)methyl ester		401.254	C19H17BrN2O3	InChI=1S/C19H17BrN2O3/c1-3-22-10-16(17(23)15-8-7-12(2)21-18(15)22)19(24)25-11-13-5-4-6-14(20)9-13/h4-10H,3,11H2,1-2H3	HYRUBJVYVQGUEZ-UHFFFAOYSA-N	CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)OCC3=CC(=CC=C3)Br				lincs	LSM-19282;	;formula	C19H17BrN2O3
chebi:83620				B 581		InChI=1S/C22H38N4O3S2/c1-15(2)20(24-12-17(23)14-30)13-25-19(11-16-7-5-4-6-8-16)21(27)26-18(22(28)29)9-10-31-3/h4-8,15,17-20,24-25,30H,9-14,23H2,1-3H3,(H,26,27)(H,28,29)/t17-,18+,19+,20-/m1/s1	N-[(2S)-2-{[(2R)-2-amino-3-sulfanylpropyl]amino}-3-methylbutyl]-L-phenylalanyl-L-methionine	QISLMXIYRQCLIR-FUMNGEBKSA-N	CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NC[C@@H](N)CS)C(C)C)C(O)=O	470.69200	C22H38N4O3S2		chebi:46761		cas	149759-96-6;	;lincs	LSM-2081;	;pmid	15740898;	;formula	C22H38N4O3S2;	;reaxys	8293687
chebi:68990				canadaline		COc1ccc(C[C@H]2N(C)CCc3cc4OCOc4cc23)c(C=O)c1OC	ROAHDZJDHGLGBA-QGZVFWFLSA-N	369.41100	2,3-dimethoxy-6-[[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzaldehyde	InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(22)8-13-4-5-18(24-2)21(25-3)16(13)11-23/h4-5,9-11,17H,6-8,12H2,1-3H3/t17-/m1/s1	C21H23NO5	(-)-canadaline(R)				pmid	22029392;	;formula	C21H23NO5
chebi:73016				Ac-D-Phe-His-D-Pro-NH2		CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(N)=O	KEUUITXCIDJSJB-CEXWTWQISA-N	N-ACETYL-D-PHE-L-HIS-D-PRO-NH2	Ac-fHp-NH2	C22H28N6O4	N-acetyl-D-phenylalanyl-L-histidyl-D-prolinamide	440.49550	InChI=1S/C22H28N6O4/c1-14(29)26-17(10-15-6-3-2-4-7-15)21(31)27-18(11-16-12-24-13-25-16)22(32)28-9-5-8-19(28)20(23)30/h2-4,6-7,12-13,17-19H,5,8-11H2,1H3,(H2,23,30)(H,24,25)(H,26,29)(H,27,31)/t17-,18+,19-/m1/s1		chebi:47923		pdb	1MCJ;	;pmid	8346191;	;formula	C22H28N6O4
chebi:10220				alpha-Chamigrene		204.352	CC1=CC[C@@]2(CC1)C(C)=CCCC2(C)C	alpha-Chamigrene	InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h6-7H,5,8-11H2,1-4H3/t15-/m1/s1	SIBCECUUMHIAAM-OAHLLOKOSA-N	C15H24				cas	19912-83-5;	;kegg	C09635;	;knapsack	C00003115;	;formula	C15H24
chebi:28935		chebi:10728	chebi:27047		(E)-hexadec-2-enoyl-CoA		InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b17-16+/t26-,30-,31-,32+,36-/m1/s1	trans-Hexadec-2-enoyl-CoA	(E)-hexadec-2-enoyl-coenzyme A	JUPAQFRKPHPXLD-MSHHSVQMSA-N	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-hexadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(E)-2-hexadecenoyl-coenzyme A	(E)-2-hexadecenoyl-CoA	(2E)-Hexadecenoyl-CoA	CCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	trans-2-Hexadecenoyl-CoA	C37H64N7O17P3S	(2E)-hexadecenoyl-coenzyme A	1003.92700	trans-2-hexadecenoyl-coenzyme A		chebi:52381		kegg	C05272;	;pmid	21502722	6654894	3977322;	;formula	C37H64N7O17P3S
chebi:48495				methyl 4-nitrophenylalaninate		InChI=1S/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3	methyl 2-amino-3-(4-nitrophenyl)propanoate	224.21336	FUFUQQWIXMPZFU-UHFFFAOYSA-N	C10H12N2O4	COC(=O)C(N)Cc1ccc(cc1)[N+]([O-])=O	methyl 4-nitrophenylalaninate		chebi:46874		patent	EP1870402;	;formula	C10H12N2O4
chebi:71063				N-retinylidenephosphatidylethanolamine		C27H38NO8PR2	[H]C(=NCCOP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C		chebi:50229	chebi:36314		pmid	9843937	5763079	10852960;	;formula	C27H38NO8PR2
chebi:77877				3,3'-biflaviolin(3-)		NOKUEYSCIIGRDQ-UHFFFAOYSA-K	407.26520	3,3'-biflaviolin	C20H7O10	6',8,8'-trihydroxy-1,1',4,4'-tetraoxo-1,1',4,4'-tetrahydro-2,2'-binaphthalene-3,3',6-triolate	InChI=1S/C20H10O10/c21-5-1-7-11(9(23)3-5)17(27)13(19(29)15(7)25)14-18(28)12-8(16(26)20(14)30)2-6(22)4-10(12)24/h1-4,21-24,29-30H/p-3	Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)C1=C([O-])C(=O)c2cc([O-])cc(O)c2C1=O				formula	C20H7O10
chebi:103706				N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		InChI=1S/C30H49N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22-,23-,28-/m1/s1	VTJNXDUZLOWMHH-TZTMDHJLSA-N	531.728	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C	C30H49N3O5		chebi:24995		lincs	LSM-15050;	;formula	C30H49N3O5
chebi:65958				3-geranyl-2,4,6-trihydroxybenzophenone		ZAIQNYMNZNXUAF-FOWTUZBSSA-N	366.45010	InChI=1S/C23H26O4/c1-15(2)8-7-9-16(3)12-13-18-19(24)14-20(25)21(23(18)27)22(26)17-10-5-4-6-11-17/h4-6,8,10-12,14,24-25,27H,7,9,13H2,1-3H3/b16-12+	C23H26O4	{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}(phenyl)methanone	CC(C)=CCC\\C(C)=C\\Cc1c(O)cc(O)c(C(=O)c2ccccc2)c1O		chebi:22726		reaxys	3007380;	;formula	C23H26O4;	;pmid	17826924	11842327	16562847
chebi:127103				1-[(3R,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		LVWPDIFFHCBIRV-FVCFNFBRSA-N	InChI=1S/C33H56N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h15-16,18,23-27,31,38H,7-14,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25+,26-,31-/m1/s1	C33H56N4O5	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3	588.823		chebi:24995		lincs	LSM-38666;	;formula	C33H56N4O5
chebi:126084				(2R)-2-[(4S,5R)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		498.679	AOJFCTBUJGGREB-XXAUWVGASA-N	InChI=1S/C28H38N2O4S/c1-21-17-30(22(2)20-31)35(32,33)28-15-14-25(24-12-8-5-9-13-24)16-26(28)34-27(21)19-29(3)18-23-10-6-4-7-11-23/h4,6-7,10-12,14-16,21-22,27,31H,5,8-9,13,17-20H2,1-3H3/t21-,22+,27-/m0/s1	C28H38N2O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO				lincs	LSM-37651;	;formula	C28H38N2O4S
chebi:108648				N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		JWXWRTLQHUTWJR-SGQNLQFHSA-N	564.717	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	C32H44N4O5	InChI=1S/C32H44N4O5/c1-22-19-36(23(2)21-37)31(39)18-25-17-27(33-30(38)16-24-10-6-4-7-11-24)14-15-28(25)41-29(22)20-35(3)32(40)34-26-12-8-5-9-13-26/h4,6-7,10-11,14-15,17,22-23,26,29,37H,5,8-9,12-13,16,18-21H2,1-3H3,(H,33,38)(H,34,40)/t22-,23-,29+/m1/s1		chebi:22160		lincs	LSM-20047;	;formula	C32H44N4O5
chebi:85475				4-hydroxy-6-(11-hydroxyheptadecyl)-pyran-2-one		C22H38O4	FXHJVZHVWWRDAY-UHFFFAOYSA-N	InChI=1S/C22H38O4/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21-17-20(24)18-22(25)26-21/h17-19,23-24H,2-16H2,1H3	4-hydroxy-6-(11-hydroxyheptadecyl)-pyran-2-one	4-hydroxy-6-(11-hydroxyheptadecyl)-2H-pyran-2-one	366.53470	CCCCCCC(O)CCCCCCCCCCc1cc(O)cc(=O)o1	12-hydroxyoctadecanoyl triketide pyrone		chebi:35681	chebi:85514		reaxys	10205513;	;formula	C22H38O4;	;pmid	15984864
chebi:112469				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester		509.598	C27H35N5O5	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)N=N2)[C@@H](C)CO	InChI=1S/C27H35N5O5/c1-19-14-32(20(2)17-33)26(34)12-7-13-31-15-22(28-29-31)18-36-25(19)16-30(3)27(35)37-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,15,19-20,25,33H,7,12-14,16-18H2,1-3H3/t19-,20+,25+/m1/s1	SUQKGVARFDJMIR-RNHFSVANSA-N		chebi:24995		lincs	LSM-23881;	;formula	C27H35N5O5
chebi:34828				ML-236C		InChI=1S/C18H26O3/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-15-10-14(19)11-18(20)21-15/h4,6-7,12,14-17,19H,2-3,5,8-11H2,1H3/t12-,14+,15+,16-,17-/m0/s1	ML-236C	NXIASLUNMKAUTN-WFKFIOEPSA-N	C[C@H]1C=CC2=CCCC[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1	C18H26O3	290.398		chebi:18946		cas	58889-18-2;	;kegg	C14043;	;knapsack	C00018117;	;formula	C18H26O3
chebi:106334				(2S,3R)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C29H34FN3O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)CC4=CC=C(C=C4)F)[C@@H](C)CO	OEWYWQPTOLBINC-IOKPGSKQSA-N	InChI=1S/C29H34FN3O4/c1-19-15-33(20(2)18-34)29(35)25-13-22(24-7-5-6-8-26(24)36-4)14-31-28(25)37-27(19)17-32(3)16-21-9-11-23(30)12-10-21/h5-14,19-20,27,34H,15-18H2,1-4H3/t19-,20+,27-/m1/s1	507.597				lincs	LSM-17694;	;formula	C29H34FN3O4
chebi:125408				LSM-36894		InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/t30-,32-,33?,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1	C51H79NO13	914.174	C[C@@H]1CC[C@H]2C[C@@H](C(=CC=CC=C[C@H](C[C@H](C(=O)[C@@H]([C@@H](C(=C[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)C(C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)C)O)OC)C)C)C)OC	QFJCIRLUMZQUOT-IDXFLPLHSA-N		chebi:24995	chebi:25106		lincs	LSM-36894;	;formula	C51H79NO13
chebi:74625				Ins-1-P-Cer C 44:0(1-)		C50H99NO13P	O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C(O)[*]	inositol-P-ceramide C 44:0(1-)	IPC-C 44:0(1-)		chebi:74596		formula	C50H99NO13P
chebi:73399				Arg-Asn-Gly-Ser		RNGS	L-Arg-L-Asn-Gly-L-Ser	N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(O)=O	InChI=1S/C15H28N8O7/c16-7(2-1-3-20-15(18)19)12(27)23-8(4-10(17)25)13(28)21-5-11(26)22-9(6-24)14(29)30/h7-9,24H,1-6,16H2,(H2,17,25)(H,21,28)(H,22,26)(H,23,27)(H,29,30)(H4,18,19,20)/t7-,8-,9-/m0/s1	BAVDUESNGSMLPI-CIUDSAMLSA-N	R-N-G-S	L-arginyl-L-asparaginylglycyl-L-serine	432.43220	C15H28N8O7		chebi:48030		formula	C15H28N8O7
chebi:101522				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		480.964	InChI=1S/C22H25ClN2O6S/c1-32(28,29)25-15-6-7-19-17(8-15)18-9-16(30-20(12-26)22(18)31-19)10-21(27)24-11-13-2-4-14(23)5-3-13/h2-8,16,18,20,22,25-26H,9-12H2,1H3,(H,24,27)/t16-,18-,20-,22+/m1/s1	LWPDCVYPXSZOFH-ZLLBNUPZSA-N	C22H25ClN2O6S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl		chebi:35358		lincs	LSM-12885;	;formula	C22H25ClN2O6S
chebi:117759				4-chloro-N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		596.180	C29H42ClN3O6S	InChI=1S/C29H42ClN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21-,22+,28-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C	GOBHPVUGCFRQAG-SITKICAQSA-N		chebi:24995		lincs	LSM-29208;	;formula	C29H42ClN3O6S
chebi:110045				LSM-21472		CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3CCCCC3)C)[C@H](C)CO	478.647	InChI=1S/C25H38N2O5S/c1-5-9-20-12-13-24-22(14-20)32-23(16-26(4)25(29)21-10-7-6-8-11-21)18(2)15-27(19(3)17-28)33(24,30)31/h5,9,12-14,18-19,21,23,28H,6-8,10-11,15-17H2,1-4H3/t18-,19+,23-/m0/s1	C25H38N2O5S	DIUXSDCPAZQGFR-YYDVJCTNSA-N				lincs	LSM-21472;	;formula	C25H38N2O5S
chebi:79453				17-[[3-(1-Pyrrolidinyl)propyl]imino]androst-5-en-3beta-ol acetate		CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC\\C4=N/CCCN4CCCC4)[C@@H]3CC=C2C1	C28H44N2O2	440.66120	GHSYWLKHFMASTM-SWTXWOMWSA-N	InChI=1S/C28H44N2O2/c1-20(31)32-22-11-13-27(2)21(19-22)7-8-23-24-9-10-26(28(24,3)14-12-25(23)27)29-15-6-18-30-16-4-5-17-30/h7,22-25H,4-6,8-19H2,1-3H3/b29-26+/t22-,23-,24-,25-,27-,28-/m0/s1				kegg	C14928;	;formula	C28H44N2O2
chebi:107495				2-(2-fluorophenyl)-5-(4-methyl-1-piperidinyl)-4-oxazolecarbonitrile		285.317	CC1CCN(CC1)C2=C(N=C(O2)C3=CC=CC=C3F)C#N	InChI=1S/C16H16FN3O/c1-11-6-8-20(9-7-11)16-14(10-18)19-15(21-16)12-4-2-3-5-13(12)17/h2-5,11H,6-9H2,1H3	C16H16FN3O	HKTQMNIBQUGQPC-UHFFFAOYSA-N				lincs	LSM-18850;	;formula	C16H16FN3O
chebi:130580				LSM-42129		473.587	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=CC=NC=C3)C)[C@H](C)CO	InChI=1S/C24H31N3O5S/c1-5-6-19-7-8-23-21(13-19)32-22(15-26(4)24(29)20-9-11-25-12-10-20)17(2)14-27(18(3)16-28)33(23,30)31/h5-13,17-18,22,28H,14-16H2,1-4H3/t17-,18+,22+/m0/s1	C24H31N3O5S	NXXOCRRXVSJYLQ-NJNPRVFISA-N		chebi:25529		lincs	LSM-42129;	;formula	C24H31N3O5S
chebi:29647				Nanchangmycin		FELYAZAWTURXNF-DPJQGRQDSA-N	Nanchangmycin	InChI=1S/C47H78O14/c1-24(40(50)25(2)18-28(5)43(51)52)17-26(3)41-31(8)34(49)22-45(59-41)16-15-44(11,61-45)38-21-36(56-39-14-13-35(54-12)33(10)55-39)32(9)47(58-38)30(7)20-37(57-47)42-27(4)19-29(6)46(53,23-48)60-42/h17,25-39,41-42,48-49,53H,13-16,18-23H2,1-12H3,(H,51,52)/b24-17+/t25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,41-,42+,44+,45-,46+,47+/m1/s1	CO[C@H]1CC[C@@H](O[C@H]2CC(O[C@]3(O[C@H](C[C@@H]3C)C3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)[C@@H]2C)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)\\C=C(/C)C(=O)[C@H](C)C[C@H](C)C(O)=O)O2)O[C@H]1C	867.116	C47H78O14				kegg	C12047;	;formula	C47H78O14
chebi:18380		chebi:862	chebi:19293	chebi:11415	chebi:11414		2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate		2,3-Bis-(3-hydroxytetradecanoyl)-D-glucosaminyl-(beta-D-1,6)-2,3-bis(3-hydroxy-tetradecanoyl)-D-glucosaminyl beta-phosphate	1325.72710	2,3-Bis-(beta-hydroxymyristoyl)-D-glucosaminyl-(beta-D-1,6)-2,3-bis(beta-hydroxymyristoyl)-D-glucosaminyl beta-phosphate	InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1	C68H129N2O20P	2,3-Bis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-2,3-bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate	Lipid A disaccharide	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC	lipid A-disaccharide-1-phosphate	2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate	HLDJGHAAKRKPAV-QDORLFPLSA-N	lipid A-disaccharide-1-P	2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose		chebi:25051		beilstein	4648351;	;kegg	C04932;	;formula	C68H129N2O20P;	;lipid_maps_instance	LMSL01040002
chebi:67060				lysophosphatidylcholine 22:1		LPC(22:1)	LysoPC22:1	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	C30H60NO7P	LPC 22:1	LysoPC(22:1)	577.41071	lysophosphatidylcholine(22:1)		chebi:60479		formula	C30H60NO7P
chebi:115930				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC)C	C24H39N3O4	433.585	COGTYPOCQQQYGQ-FGSXEWAUSA-N	InChI=1S/C24H39N3O4/c1-7-9-23(28)25-19-10-11-21-20(13-19)24(29)26(5)15-22(30-6)17(3)14-27(12-8-2)18(4)16-31-21/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,25,28)/t17-,18+,22+/m1/s1		chebi:24995		lincs	LSM-27387;	;formula	C24H39N3O4
chebi:30984				evernitrose		InChI=1S/C8H15NO5/c1-6(11)7(14-3)8(2,4-5-10)9(12)13/h5-7,11H,4H2,1-3H3/t6-,7-,8-/m0/s1	[H]C([H])(C=O)[C@](C)([N+]([O-])=O)[C@@]([H])(OC)[C@]([H])(C)O	2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitro-L-arabino-hexose	QHIGNXGXYIRVBL-FXQIFTODSA-N	205.20844	C8H15NO5				formula	C8H15NO5
chebi:112869				3-phenyl-5-[(phenylthio)methyl]isoxazole		C16H13NOS	ALOSNTJZINUQLV-UHFFFAOYSA-N	InChI=1S/C16H13NOS/c1-3-7-13(8-4-1)16-11-14(18-17-16)12-19-15-9-5-2-6-10-15/h1-11H,12H2	267.347	C1=CC=C(C=C1)C2=NOC(=C2)CSC3=CC=CC=C3		chebi:35683		lincs	LSM-24279;	;formula	C16H13NOS
chebi:103809				LSM-15153		PJAYKLYFYLNPHZ-DNVFCKCGSA-N	InChI=1S/C24H38N2O5S/c1-5-6-20-7-8-24-22(13-20)31-23(16-25(4)15-21-9-11-30-12-10-21)18(2)14-26(19(3)17-27)32(24,28)29/h5-8,13,18-19,21,23,27H,9-12,14-17H2,1-4H3/t18-,19-,23-/m1/s1	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)CC3CCOCC3)C)[C@H](C)CO	466.636	C24H38N2O5S				lincs	LSM-15153;	;formula	C24H38N2O5S
chebi:67572				(+)-(2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-Nbeta-acetylstreptothricin F acid		LDYDNDBXTDINHR-VSELPKQMSA-N	2-{[(3S)-3-Acetamido-6-aminohexanoyl]amino}-N-{(2E,4S,5S)-5-[(1R)-2-amino-1-hydroxyethyl]-4-carboxy-4,5-dihydro-1H-imidazol-2-yl}-6-O-carbamoyl-2-deoxy-beta-D-gulopyranosylamine	InChI=1S/C21H38N8O10/c1-8(30)25-9(3-2-4-22)5-12(32)26-15-17(34)16(33)11(7-38-20(24)37)39-18(15)29-21-27-13(10(31)6-23)14(28-21)19(35)36/h9-11,13-18,31,33-34H,2-7,22-23H2,1H3,(H2,24,37)(H,25,30)(H,26,32)(H,35,36)(H2,27,28,29)/t9-,10+,11+,13+,14-,15+,16-,17-,18+/m0/s1	562.57400	C21H38N8O10	[H][C@@]1(N\\C(N[C@]1([H])C(O)=O)=N/[C@@H]1O[C@H](COC(N)=O)[C@H](O)[C@@H](O)[C@H]1NC(=O)C[C@H](CCCN)NC(C)=O)[C@H](O)CN				pmid	21510638;	;formula	C21H38N8O10
chebi:118017				N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]ethyl]-2-(4-morpholinyl)acetamide		488.501	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	LVBUYUBXUUEMDY-QYZOEREBSA-N	InChI=1S/C22H31F3N4O5/c23-22(24,25)15-1-3-16(4-2-15)27-21(32)28-18-6-5-17(34-19(18)14-30)7-8-26-20(31)13-29-9-11-33-12-10-29/h1-4,17-19,30H,5-14H2,(H,26,31)(H2,27,28,32)/t17-,18+,19+/m1/s1	C22H31F3N4O5		chebi:22475		lincs	LSM-29466;	;formula	C22H31F3N4O5
chebi:100445				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C	HNVRJEXAKGMODG-MRUHUIDDSA-N	InChI=1S/C25H30N4O4S/c1-15-12-26-16(2)14-33-20-11-17(9-10-18(20)25(31)29(3)13-21(15)32-4)27-23(30)24-28-19-7-5-6-8-22(19)34-24/h5-11,15-16,21,26H,12-14H2,1-4H3,(H,27,30)/t15-,16+,21-/m0/s1	482.597	C25H30N4O4S		chebi:24995		lincs	LSM-11820;	;formula	C25H30N4O4S
chebi:30584				silicon(4+)		Si	silicon(IV) cation	28.08550	Si(4+)	silicon(4+)	[Si+4]	InChI=1S/Si/q+4	RWMKKWXZFRMVPB-UHFFFAOYSA-N	silicon(4+) ion				formula	Si
chebi:86954				V c CA		456.178417856	C25H28O8	CC(=O)OC/C=C/C1=CC=2C(COC(C)=O)C(C=3C=CC(=C(C3)OC)OC)OC2C(=C1)OC	VPIMLUJKZMVQAP-VOTSOKGWSA-N	InChI=1S/C25H28O8/c1-15(26)31-10-6-7-17-11-19-20(14-32-16(2)27)24(33-25(19)23(12-17)30-5)18-8-9-21(28-3)22(13-18)29-4/h6-9,11-13,20,24H,10,14H2,1-5H3/b7-6+				formula	C25H28O8
chebi:1588				3-Methyl-quinolin-2-ol		Cc1cc2ccccc2nc1O	3-Methyl-quinolin-2-ol	C10H9NO	InChI=1S/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12)	159.185	POYSUXIHCXBJPN-UHFFFAOYSA-N				kegg	C06345;	;formula	C10H9NO
chebi:51826				ATTO 610-3		[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)ON5C(=O)CCC5=O)=c4cc3C(C)(C)c2c1	588.04838	InChI=1S/C29H34N3O4.ClHO4/c1-29(2)23-17-22(30(3)4)10-9-19(23)15-21-16-20-7-5-13-31(25(20)18-24(21)29)14-6-8-28(35)36-32-26(33)11-12-27(32)34;2-1(3,4)5/h9-10,15-18H,5-8,11-14H2,1-4H3;(H,2,3,4,5)/q+1;/p-1	ATTO 610 succinimidyl ester	LTARFUQRQOKXLA-UHFFFAOYSA-M	C29H34ClN3O8	ATTO 610 NHS-ester	9-(dimethylamino)-1-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-11,11-dimethyl-2,3,4,11-tetrahydronaphtho[2,3-g]quinolinium perchlorate				formula	C29H34ClN3O8
chebi:126290				(8R,9S,10S)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		WYTFSBUXHVGTCT-GKRYNVPLSA-N	C30H32N4O3	InChI=1S/C30H32N4O3/c1-37-28-10-3-2-9-25(28)32-30(36)33-15-4-5-16-34-26(19-33)29(27(34)20-35)23-13-11-22(12-14-23)24-8-6-7-21(17-24)18-31/h2-3,6-14,17,26-27,29,35H,4-5,15-16,19-20H2,1H3,(H,32,36)/t26-,27+,29-/m0/s1	COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	496.601		chebi:18379		lincs	LSM-37856;	;formula	C30H32N4O3
chebi:86218				cresol red		3,3-bis(4-hydroxy-5-methylphenyl)-2,1lambda(6)-benzoxathiole-1,1(3H)-dione	o-Cresolsulfonephthalein	NSC 7224	o-Cresol Red	382.43000	Cresolsulfophthalein	C21H18O5S	Cc1cc(ccc1O)C1(OS(=O)(=O)c2ccccc12)c1ccc(O)c(C)c1	3',3''-Dimethylphenolsulfonephthalein	OBRMNDMBJQTZHV-UHFFFAOYSA-N	InChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3		chebi:38094		wikipedia	Cresol_Red;	;cas	1733-12-6;	;pmid	26003703;	;formula	C21H18O5S;	;reaxys	343399
chebi:105871				2-furanyl-[4-(4-tetrazolo[1,5-a]quinoxalinyl)-1-piperazinyl]methanone		349.347	C1CN(CCN1C2=NC3=CC=CC=C3N4C2=NN=N4)C(=O)C5=CC=CO5	ZEMLDKXFPNBFGA-UHFFFAOYSA-N	InChI=1S/C17H15N7O2/c25-17(14-6-3-11-26-14)23-9-7-22(8-10-23)15-16-19-20-21-24(16)13-5-2-1-4-12(13)18-15/h1-6,11H,7-10H2	C17H15N7O2				lincs	LSM-17232;	;formula	C17H15N7O2
chebi:98278				N-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-piperidin-1-ylpropanamide		QYROUQDLUMQXKE-CEWLAPEOSA-N	C1CCN(CC1)CCC(=O)NCC[C@@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC(=CC=C3)Cl	InChI=1S/C22H34ClN3O5S/c23-17-5-4-6-19(15-17)32(29,30)25-20-8-7-18(31-21(20)16-27)9-11-24-22(28)10-14-26-12-2-1-3-13-26/h4-6,15,18,20-21,25,27H,1-3,7-14,16H2,(H,24,28)/t18-,20+,21+/m0/s1	C22H34ClN3O5S	488.042				lincs	LSM-9657;	;formula	C22H34ClN3O5S
chebi:118266				N-[(2S,3R,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-2-pyridin-4-ylacetamide		293.362	InChI=1S/C15H23N3O3/c16-6-3-12-1-2-13(14(10-19)21-12)18-15(20)9-11-4-7-17-8-5-11/h4-5,7-8,12-14,19H,1-3,6,9-10,16H2,(H,18,20)/t12-,13-,14-/m1/s1	C15H23N3O3	C1C[C@H]([C@H](O[C@H]1CCN)CO)NC(=O)CC2=CC=NC=C2	GLKCOTROISWSTI-MGPQQGTHSA-N				lincs	LSM-29715;	;formula	C15H23N3O3
chebi:123245				3-phenyl-N-[4-(2-pyridinyl)-1-piperazinyl]-2-propen-1-imine		292.379	InChI=1S/C18H20N4/c1-2-7-17(8-3-1)9-6-12-20-22-15-13-21(14-16-22)18-10-4-5-11-19-18/h1-12H,13-16H2	C1CN(CCN1C2=CC=CC=N2)N=CC=CC3=CC=CC=C3	DYJPBWZMZVMRSW-UHFFFAOYSA-N	C18H20N4				lincs	LSM-34687;	;formula	C18H20N4
chebi:51222				YoYo-3		[I-].[I-].[I-].[I-].[H]C(=CC([H])=C1Oc2ccccc2N1C)c1cc[n+](CCC(CCCC(CC[n+]2ccc(C([H])=CC([H])=C3Oc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12	C53H58I4N6O2	1,1'-[3,7-bis(dimethyliminio)nonane-1,9-diyl]bis{4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]quinolinium} tetraiodide	1318.68474	2,2'-{[3,7-bis(dimethyliminio)nonane-1,9-diyl]bis[quinolin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzoxazol-3-ium) tetraiodide	JSBNEYNPYQFYNM-UHFFFAOYSA-J	InChI=1S/C53H58N6O2.4HI/c1-54(2)42(34-38-58-36-32-40(44-22-7-9-24-46(44)58)18-15-30-52-56(5)48-26-11-13-28-50(48)60-52)20-17-21-43(55(3)4)35-39-59-37-33-41(45-23-8-10-25-47(45)59)19-16-31-53-57(6)49-27-12-14-29-51(49)61-53;;;;/h7-16,18-19,22-33,36-37H,17,20-21,34-35,38-39H2,1-6H3;4*1H/q+4;;;;/p-4				cas	156312-20-8;	;formula	C53H58I4N6O2
chebi:113209				4-(3-methoxyanilino)-2-methyl-5-oxo-1-phenyl-2-pyrrolecarboxylic acid ethyl ester		JOSGEYKJFIHQHI-UHFFFAOYSA-N	CCOC(=O)C1(C=C(C(=O)N1C2=CC=CC=C2)NC3=CC(=CC=C3)OC)C	366.411	InChI=1S/C21H22N2O4/c1-4-27-20(25)21(2)14-18(22-15-9-8-12-17(13-15)26-3)19(24)23(21)16-10-6-5-7-11-16/h5-14,22H,4H2,1-3H3	C21H22N2O4		chebi:23763		lincs	LSM-24620;	;formula	C21H22N2O4
chebi:110678				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		454.563	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=NC=C3	C25H34N4O4	InChI=1S/C25H34N4O4/c1-17-13-29(14-20-8-10-26-11-9-20)18(2)16-33-23-12-21(27-19(3)30)6-7-22(23)25(31)28(4)15-24(17)32-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,27,30)/t17-,18+,24+/m1/s1	BIISFJSDUGYLNA-YTZAWJCFSA-N		chebi:24995		lincs	LSM-22123;	;formula	C25H34N4O4
chebi:36905				diselenium		selenium dimer	157.92000	diselenium	[Se]=[Se]	Se2	XIMIGUBYDJDCKI-UHFFFAOYSA-N	InChI=1S/Se2/c1-2				cas	12185-17-0;	;gmelin	1190;	;formula	Se2
chebi:57764				1-deoxy-D-altro-heptulose 7-phosphate(2-)		272.14650	1-deoxy-D-altro-heptulose 7-phosphate	1-deoxy-7-O-phosphonato-D-altro-hept-2-ulose	QIIZYFWCULOBMW-GBNDHIKLSA-L	CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O	InChI=1S/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/p-2/t4-,5-,6-,7+/m1/s1	1-deoxy-D-altro-heptulose 7-phosphate dianion	C7H13O9P				formula	C7H13O9P
chebi:112164				N-[1-(4-methylphenyl)-5-benzimidazolyl]acetamide		QBTHFKPSCQLJKV-UHFFFAOYSA-N	InChI=1S/C16H15N3O/c1-11-3-6-14(7-4-11)19-10-17-15-9-13(18-12(2)20)5-8-16(15)19/h3-10H,1-2H3,(H,18,20)	CC1=CC=C(C=C1)N2C=NC3=C2C=CC(=C3)NC(=O)C	C16H15N3O	265.310				lincs	LSM-23576;	;formula	C16H15N3O
chebi:89184				PC(20:3(8Z,11Z,14Z)/14:0)		PC(20:3/14:0)	Phosphatidylcholine(20:3n6/14:0)	Lecithin	Phosphatidylcholine(34:3)	C42H78NO8P	PC(34:3)	GPCho(20:3w6/14:0)	PC(20:3w6/14:0)	(2-{[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(20:3/14:0)	1-Homo-gamma-linolenoyl-2-myristoyl-sn-glycero-3-phosphocholine	GPCho(20:3n6/14:0)	Phosphatidylcholine(20:3/14:0)	PC(20:3n6/14:0)	VKVSSDKCKXJFIM-AFYHZPHLSA-N	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h14,16,19-20,22-23,40H,6-13,15,17-18,21,24-39H2,1-5H3/b16-14-,20-19-,23-22-/t40-/m1/s1	GPCho(34:3)	Phosphatidylcholine(20:3w6/14:0)	756.046	1-Homo-g-linolenoyl-2-myristoyl-sn-glycero-3-phosphocholine	PC aa C34:3		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08394;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H78NO8P;	;pmid	24023812
chebi:67722				Isofurospongin-4		OAOUOCLVLBNQNV-STZPRAENSA-N	(2E,6Z,10E,14E)-17-(furan-3-yl)-6-methoxycarbonyl-2,10,14-trimethylheptadeca-2,6,10,14-tetraenoic acid	COC(=O)C(\\CC\\C=C(/C)C(O)=O)=C/CC\\C(C)=C\\CC\\C(C)=C\\CCc1ccoc1	428.56100	InChI=1S/C26H36O5/c1-20(11-6-14-23-17-18-31-19-23)9-5-10-21(2)12-7-15-24(26(29)30-4)16-8-13-22(3)25(27)28/h10-11,13,15,17-19H,5-9,12,14,16H2,1-4H3,(H,27,28)/b20-11+,21-10+,22-13+,24-15-	C26H36O5				pmid	21548580;	;formula	C26H36O5
chebi:119899				5-(4-chlorophenyl)-N-[4-(4-methyl-1-piperazinyl)phenyl]-2-furancarboxamide		C22H22ClN3O2	QONRQALSXOAURD-UHFFFAOYSA-N	395.883	InChI=1S/C22H22ClN3O2/c1-25-12-14-26(15-13-25)19-8-6-18(7-9-19)24-22(27)21-11-10-20(28-21)16-2-4-17(23)5-3-16/h2-11H,12-15H2,1H3,(H,24,27)	CN1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)C4=CC=C(C=C4)Cl				lincs	LSM-31343;	;formula	C22H22ClN3O2
chebi:125951				3-[(2S,3R)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)CC4=CC=C(C=C4)F)[C@H](C)CO	C29H31FN4O3	502.581	InChI=1S/C29H31FN4O3/c1-19-15-34(20(2)18-35)29(36)26-12-24(23-6-4-5-22(11-23)13-31)14-32-28(26)37-27(19)17-33(3)16-21-7-9-25(30)10-8-21/h4-12,14,19-20,27,35H,15-18H2,1-3H3/t19-,20-,27-/m1/s1	WSCXCCZAXFYMKM-SEXOINJZSA-N				lincs	LSM-37518;	;formula	C29H31FN4O3
chebi:90934				cariprazine(1+)		InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/p+1/t16-,17-	KPWSJANDNDDRMB-QAQDUYKDSA-O	cariprazine cation	428.420	C21H33Cl2N4O	C1[C@H](CC[C@@H](C1)CCN2CCN(CC2)C=3C(=C(C=CC3)Cl)Cl)NC(N(C)C)=O.[H+]				formula	C21H33Cl2N4O
chebi:89106				PC(20:3(5Z,8Z,11Z)/18:3(9Z,12Z,15Z))		GPCho(20:3/18:3)	GPCho(20:3n9/18:3n3)	Lecithin	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(20:3w9/18:3w3)	PC(38:6)	PC(20:3n9/18:3n3)	PC aa C38:6	806.105	1-Meadoyl-2-a-linolenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(20:3/18:3)	InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-22,24-26,30,32,44H,6-8,10,12-14,16,18-19,23,27-29,31,33-43H2,1-5H3/b11-9-,17-15-,22-20-,24-21-,26-25-,32-30-/t44-/m1/s1	PC(20:3/18:3)	C46H80NO8P	1-Meadoyl-2-alpha-linolenoyl-sn-glycero-3-phosphocholine	SHGIXNQCFPEBAW-XVVPJXMMSA-N	Phosphatidylcholine(20:3w9/18:3w3)	Phosphatidylcholine(20:3n9/18:3n3)	PC(20:3w9/18:3w3)	Phosphatidylcholine(38:6)	(2-{[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(38:6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08371;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H80NO8P;	;pmid	24023812
chebi:90252				2-naphthyl alpha-L-fucoside		Naphthyl-alpha-L-fucoside	2-Naphthyl 6-deoxy-alpha-L-galactopyranoside	HFJUQSUBZOKELZ-FITDYDNJSA-N	naphthalen-2-yl 6-deoxy-alpha-L-galactopyranoside	C16H18O5	O1[C@H]([C@H]([C@H]([C@@H]([C@@H]1OC=2C=C3C=CC=CC3=CC2)O)O)O)C	naphthalen-2-yl alpha-L-fucopyranoside	InChI=1S/C16H18O5/c1-9-13(17)14(18)15(19)16(20-9)21-12-7-6-10-4-2-3-5-11(10)8-12/h2-9,13-19H,1H3/t9-,13+,14+,15-,16-/m0/s1	290.312		chebi:28349		cas	63503-05-9;	;formula	C16H18O5
chebi:132531				1-O-alkyl-2-acyl-glycero-3-phosphoglycerol(1-)		*OCC(COP(OCC(CO)O)(=O)[O-])OC(*)=O	C7H12O9PR2	301.996		chebi:132535		formula	C7H12O9PR2
chebi:92327				octadeca-6,9,12-trienoic acid		278.430	C18H30O2	VZCCETWTMQHEPK-UHFFFAOYSA-N	CCCCCC=CCC=CCC=CCCCCC(=O)O	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)				lincs	LSM-2395;	;formula	C18H30O2
chebi:79463				N-[(4-Chlorophenyl)methyl]-N-ethyl-2-pyridinamine		QHULOZHOGAMTGE-UHFFFAOYSA-N	CCN(Cc1ccc(Cl)cc1)c1ccccn1	InChI=1S/C14H15ClN2/c1-2-17(14-5-3-4-10-16-14)11-12-6-8-13(15)9-7-12/h3-10H,2,11H2,1H3	C14H15ClN2	246.73500				kegg	C14938;	;formula	C14H15ClN2
chebi:122317				2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[(2-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		439.505	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3OC	C24H29N3O5	InChI=1S/C24H29N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-13,16,18,20,22,28H,14-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18-,20-,22+/m1/s1	WADXMENNSPGANR-ZLLBNUPZSA-N				lincs	LSM-33760;	;formula	C24H29N3O5
chebi:92354				10-methyl-3-phenothiazinamine		228.314	InChI=1S/C13H12N2S/c1-15-10-4-2-3-5-12(10)16-13-8-9(14)6-7-11(13)15/h2-8H,14H2,1H3	HFXCUJLZEIBVQQ-UHFFFAOYSA-N	CN1C2=C(C=C(C=C2)N)SC3=CC=CC=C31	C13H12N2S				lincs	LSM-2434;	;formula	C13H12N2S
chebi:113537				N-[(2R)-1-hydroxypropan-2-yl]eicosa-5,8,11,14-tetraenamide		SQKRUBZPTNJQEM-JOCHJYFZSA-N	InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-22(2)21-25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26)/t22-/m1/s1	C23H39NO2	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N[C@H](C)CO	361.562		chebi:29348		lincs	LSM-24952;	;formula	C23H39NO2
chebi:67169				cortistatins				chebi:36468		wikipedia	Cortistatins;	;pmid	17765550	20861890	20463995	19722632	20861906	19812680	16522087	21405132	20672014	19469509	22342595	21311803	21391624;	;formula	
chebi:94599				(4R)-4-[(3R,5S,7R,8S,9R,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid		C24H40O4	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19-,20-,22-,23+,24-/m1/s1	RUDATBOHQWOJDD-TZVHOLPSSA-N	392.573				lincs	LSM-5509;	;formula	C24H40O4
chebi:112920				2-[[[4-(methylthio)anilino]-oxomethyl]amino]benzamide		C15H15N3O2S	QMVVQYKXNNYVJQ-UHFFFAOYSA-N	CSC1=CC=C(C=C1)NC(=O)NC2=CC=CC=C2C(=O)N	InChI=1S/C15H15N3O2S/c1-21-11-8-6-10(7-9-11)17-15(20)18-13-5-3-2-4-12(13)14(16)19/h2-9H,1H3,(H2,16,19)(H2,17,18,20)	301.365				lincs	LSM-24330;	;formula	C15H15N3O2S
chebi:39051				2,2'-[(2-azanidyl-2-oxoethyl)imino]diacetate(3-)		187.13026	2,2'-[(2-azanidyl-2-oxoethyl)imino]diacetate	JPSCJHDCRNNKMJ-UHFFFAOYSA-K	[NH-]C(=O)CN(CC([O-])=O)CC([O-])=O	InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H4,7,9,10,11,12,13)/p-3	C6H7N2O5		chebi:28965		gmelin	1064825;	;formula	C6H7N2O5
chebi:50740				raloxifene hydrochloride		6-Hydroxy-2-(p-hydroxyphenyl)benzo(b)thien-3-yl-p-(2-piperidinoethoxy)phenyl ketone, hydrochloride	Evista	InChI=1S/C28H27NO4S.ClH/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;/h4-13,18,30-31H,1-3,14-17H2;1H	1-[2-(4-{[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]carbonyl}phenoxy)ethyl]piperidinium chloride	C28H27NO4S.HCl	510.046	[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-piperidin-1-ylethoxy)phenyl]methanone hydrochloride	C28H28ClNO4S	S1C(=C(C2=C1C=C(O)C=C2)C(=O)C3=CC=C(OCCN4CCCCC4)C=C3)C5=CC=C(O)C=C5.Cl	BKXVVCILCIUCLG-UHFFFAOYSA-N				cas	82640-04-8;	;kegg	D02217;	;formula	C28H28ClNO4S	C28H27NO4S.HCl;	;beilstein	6036780;	;drugbank	DB00481;	;pmid	25037077	25246789	25348734	21562721	22889955	10098223	11951945	23293211	11006795	22888234	24228255;	;reaxys	6036780
chebi:85290				biocytinamide		N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(N)=O	C16H29N5O3S	InChI=1S/C16H29N5O3S/c17-10(15(18)23)5-3-4-8-19-13(22)7-2-1-6-12-14-11(9-25-12)20-16(24)21-14/h10-12,14H,1-9,17H2,(H2,18,23)(H,19,22)(H2,20,21,24)/t10-,11-,12-,14-/m0/s1	N(6)-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-lysinamide	BFTIPPVTTJTHLM-MNXVOIDGSA-N	371.49800	N-epsilon-Biotinyl-lysine-amid	(3aS-(3aalpha,4beta(R*),6aalpha))-N-(5,6-diamino-6-oxohexyl)hexahydro-2-oxo-1H-thieno(3,4-d)imidazole-4-pentanamide	(2S)-2-amino-6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanamide		chebi:22475		cas	61125-53-9;	;pdbechem	41M;	;pmid	25670234	9177733	15281079;	;formula	C16H29N5O3S
chebi:51974				DY-681		InChI=1S/C36H46N2O9S2.Na/c1-7-37(8-2)25-15-17-28-29(35(3,4)5)23-26(47-32(28)22-25)12-9-13-33-36(6,19-10-14-34(39)40)30-24-27(49(44,45)46)16-18-31(30)38(33)20-11-21-48(41,42)43;/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46);/q;+1/p-1	sodium 2-{3-[4-tert-butyl-7-(diethylamino)chromenium-2-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	736.87000	XWSCEJVWSMFZTI-UHFFFAOYSA-M	[Na+].[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O	C36H45N2NaO9S2	sodium 2-{3-[4-tert-butyl-7-(diethylamino)-2H-chromen-2-ylidene]prop-1-en-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate				formula	C36H45N2NaO9S2
chebi:100719				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide		InChI=1S/C21H35F3N2O4/c22-21(23,24)8-9-26-12-16(27)13-29-14-19-18(26)7-6-17(30-19)10-20(28)25-11-15-4-2-1-3-5-15/h15-19,27H,1-14H2,(H,25,28)/t16-,17+,18+,19-/m1/s1	LOZCXWBJFMLABO-YDZRNGNQSA-N	C21H35F3N2O4	C1CCC(CC1)CNC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3CCC(F)(F)F)O	436.510				lincs	LSM-12093;	;formula	C21H35F3N2O4
chebi:122058				5-[[[5-(4-chlorophenyl)-2-(trifluoromethyl)-3-furanyl]-oxomethyl]amino]-2-(4-morpholinyl)benzoic acid methyl ester		InChI=1S/C24H20ClF3N2O5/c1-33-23(32)17-12-16(6-7-19(17)30-8-10-34-11-9-30)29-22(31)18-13-20(35-21(18)24(26,27)28)14-2-4-15(25)5-3-14/h2-7,12-13H,8-11H2,1H3,(H,29,31)	C24H20ClF3N2O5	WXNZOBPUSXPFAB-UHFFFAOYSA-N	508.875	COC(=O)C1=C(C=CC(=C1)NC(=O)C2=C(OC(=C2)C3=CC=C(C=C3)Cl)C(F)(F)F)N4CCOCC4				lincs	LSM-33501;	;formula	C24H20ClF3N2O5
chebi:92301				LSM-2364		InChI=1S/C19H21N3OS/c1-13-10-16(11-17-18(23)21(4)19(20-3)24-17)14(2)22(13)12-15-8-6-5-7-9-15/h5-11H,12H2,1-4H3	339.456	LTAFWGFYLPUWRU-UHFFFAOYSA-N	C19H21N3OS	CC1=CC(=C(N1CC2=CC=CC=C2)C)C=C3C(=O)N(C(=NC)S3)C				lincs	LSM-2364;	;formula	C19H21N3OS
chebi:132351				triptobenzene H		NZQIHCWNAMEWEW-KKSFZXQISA-N	[C@]12([C@](CCC(=C1C)C(=O)O)(C3=C(CC2)C(=C(C=C3O)C(C)C)OC)C)[H]	C21H28O4	InChI=1S/C21H28O4/c1-11(2)15-10-17(22)18-14(19(15)25-5)6-7-16-12(3)13(20(23)24)8-9-21(16,18)4/h10-11,16,22H,6-9H2,1-5H3,(H,23,24)/t16-,21-/m0/s1	344.445	(4aS,10aS)-5-hydroxy-8-methoxy-1,4a-dimethyl-7-(propan-2-yl)-3,4,4a,9,10,10a-hexahydrophenanthrene-2-carboxylic acid		chebi:25235	chebi:79020		cas	146900-55-2;	;knapsack	C00049756;	;pmid	11561442;	;formula	C21H28O4;	;reaxys	7830097
chebi:129881				(1S)-2-[(3,5-dimethoxyphenyl)methyl]-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C33H41N5O6	AXFMTINWSJJMCX-MUUNZHRXSA-N	InChI=1S/C33H41N5O6/c1-20-30(21(2)44-35-20)34-32(40)37-11-9-33(10-12-37)19-38(17-22-13-24(42-5)15-25(14-22)43-6)28(18-39)31-29(33)26-8-7-23(41-4)16-27(26)36(31)3/h7-8,13-16,28,39H,9-12,17-19H2,1-6H3,(H,34,40)/t28-/m1/s1	603.710	CC1=C(C(=NO1)C)NC(=O)N2CCC3(CC2)CN([C@@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO)CC6=CC(=CC(=C6)OC)OC				lincs	LSM-41432;	;formula	C33H41N5O6
chebi:93683				N-[(6R)-6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide		GKWHICIUSVVNGX-MRXNPFEDSA-N	CN(C)[C@@H]1CCC2=C(C1)C3=C(N2)C=CC(=C3)NC(=O)C4=CC=C(C=C4)F	InChI=1S/C21H22FN3O/c1-25(2)16-8-10-20-18(12-16)17-11-15(7-9-19(17)24-20)23-21(26)13-3-5-14(22)6-4-13/h3-7,9,11,16,24H,8,10,12H2,1-2H3,(H,23,26)/t16-/m1/s1	C21H22FN3O	351.418				lincs	LSM-4161;	;formula	C21H22FN3O
chebi:29535				Avermectin B1a aglycone		XLEUIYGDSWMLCR-NIDSZCIBSA-N	InChI=1S/C34H48O8/c1-7-19(2)30-22(5)13-14-33(42-30)17-26-16-25(41-33)12-11-21(4)28(35)20(3)9-8-10-24-18-39-31-29(36)23(6)15-27(32(37)40-26)34(24,31)38/h8-11,13-15,19-20,22,25-31,35-36,38H,7,12,16-18H2,1-6H3/b9-8+,21-11+,24-10+/t19?,20-,22-,25+,26-,27-,28-,29+,30+,31+,33+,34+/m0/s1	584.741	CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(C)\\[C@@H](O)[C@@H](C)\\C=C\\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C	C34H48O8	Avermectin B1a aglycone				kegg	C11979;	;formula	C34H48O8
chebi:111860				N-[(5R,6S,9S)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C25H39N3O6S	509.661	JGDPUHQSCGHVAS-BSRJHKFKSA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCCCC3	InChI=1S/C25H39N3O6S/c1-17-14-28(24(29)19-9-7-6-8-10-19)18(2)16-34-22-13-20(26-35(5,31)32)11-12-21(22)25(30)27(3)15-23(17)33-4/h11-13,17-19,23,26H,6-10,14-16H2,1-5H3/t17-,18-,23-/m0/s1		chebi:24995		lincs	LSM-23273;	;formula	C25H39N3O6S
chebi:50537		chebi:10485	chebi:23304	chebi:12806		cis-N-methyl-alpha-berbine		250.35814	[H][C@@]12Cc3ccccc3C[N@+]1(C)CCc1ccccc21	cis-N-methyl-(S)-7,8,13,14-tetrahydroprotoberberine	cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine	C18H20N	(7S,13aS)-7-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolinium	InChI=1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19-/m0/s1	YXEKXCPIKGSIDD-OALUTQOASA-N		chebi:50538		kegg	C05318;	;formula	C18H20N
chebi:55403				(S)-camphorsulfonic acid		d-Camphorsulfonic acid	(1S)-(+)-CSA	(1S)-10-camphorsulfonic acid	(1S)-(+)-10-camphorsulfonic acid	C10H16O4S	(1S,4R)-(+)-2-oxo-10-bornanesulfonic acid	232.29700	CC1(C)[C@@H]2CC[C@@]1(CS(O)(=O)=O)C(=O)C2	InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,10-/m1/s1	[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid	MIOPJNTWMNEORI-GMSGAONNSA-N	Reychler's acid	Camphersulfosaeure		chebi:55379		beilstein	2809675;	;cas	3144-16-9;	;reaxys	2809675;	;formula	C10H16O4S
chebi:103510				N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		InChI=1S/C34H50N4O6/c1-23(2)35-34(42)36-28-15-16-30-29(19-28)33(41)38(25(4)22-39)20-24(3)31(43-17-11-10-12-26(5)44-30)21-37(6)32(40)18-27-13-8-7-9-14-27/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H2,35,36,42)/t24-,25+,26+,31-/m1/s1	610.785	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	IEZOTXDZAGKSTL-SQRAXXTESA-N	C34H50N4O6		chebi:24995		lincs	LSM-14854;	;formula	C34H50N4O6
chebi:123367				N-(3-chloro-4-methoxyphenyl)-4,6-dimethoxy-1,3,5-triazin-2-amine		C12H13ClN4O3	InChI=1S/C12H13ClN4O3/c1-18-9-5-4-7(6-8(9)13)14-10-15-11(19-2)17-12(16-10)20-3/h4-6H,1-3H3,(H,14,15,16,17)	GICVTFYKGKMNFM-UHFFFAOYSA-N	COC1=C(C=C(C=C1)NC2=NC(=NC(=N2)OC)OC)Cl	296.710		chebi:51683		lincs	LSM-34809;	;formula	C12H13ClN4O3
chebi:102203				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide		CRZDWKBDRGRNEI-BXTJHSDWSA-N	C22H30N4O7S	InChI=1S/C22H30N4O7S/c1-14-11-26(34(5,29)30)15(2)13-32-18-7-6-16(24-21(27)19-8-9-23-33-19)10-17(18)22(28)25(3)12-20(14)31-4/h6-10,14-15,20H,11-13H2,1-5H3,(H,24,27)/t14-,15+,20+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C	494.563		chebi:24995		lincs	LSM-13561;	;formula	C22H30N4O7S
chebi:17207		chebi:11621	chebi:19699	chebi:1205		2-methylideneglutaric acid		C6H8O4	144.12530	OC(=O)CCC(=C)C(O)=O	InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)	2-methylidenepentanedioic acid	CWNNYYIZGGDCHS-UHFFFAOYSA-N	2-Methyleneglutarate	2-methylideneglutaric acid		chebi:35692		kegg	C02930;	;formula	C6H8O4
chebi:133458				desmethylnaproxen sulfate		(2S)-2-[6-(sulfooxy)naphthalen-2-yl]propanoic acid	BNKMSCMOWGCUOF-QMMMGPOBSA-N	C1=CC(=CC2=C1C=C(C=C2)[C@@H](C(=O)O)C)OS(O)(=O)=O	O-desmethylnaproxen sulfate	296.297	6-desmethylnaproxen sulfate	Desmethylnaproxen-6-O-sulfate	InChI=1S/C13H12O6S/c1-8(13(14)15)9-2-3-11-7-12(19-20(16,17)18)5-4-10(11)6-9/h2-8H,1H3,(H,14,15)(H,16,17,18)/t8-/m0/s1	C13H12O6S		chebi:37919	chebi:25384		cas	69391-09-9;	;pmid	16305588	3558575	2566468	12740180;	;formula	C13H12O6S
chebi:88551				DG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)		DAG(18:1n7/22:6n3)	DAG(18:1/22:6)	Diacylglycerol	Diglyceride	DG(18:1n7/22:6n3)	667.015	Diacylglycerol(40:7)	C43H70O5	DAG(40:7)	DAG(18:1w7/22:6w3)	Diacylglycerol(18:1/22:6)	1-Vaccenoyl-2-docosahexaenoyl-sn-glycerol	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	CVSMXWVJFQUQJK-YMCYZELXSA-N	InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,26,28,32,34,41,44H,3-4,6,8-10,12,15,18,20,23-25,27,29-31,33,35-40H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,22-21-,28-26-,34-32-/t41-/m0/s1	DG(40:7)	(2S)-1-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	Diacylglycerol(18:1n7/22:6n3)	Diacylglycerol(18:1w7/22:6w3)	DG(18:1w7/22:6w3)	DG(18:1/22:6)		chebi:18035		hmdb	HMDB07208;	;pmid	20671299;	;formula	C43H70O5
chebi:18353		chebi:1843	chebi:27279	chebi:15303		vanillyl alcohol		ZENOXNGFMSCLLL-UHFFFAOYSA-N	4-hydroxy-3-methoxybenzenemethanol	4-hydroxy-3-methoxybenzyl alcohol	C8H10O3	4-Hydroxy-3-methoxy-benzenemethanol	vanillyl alcohol	InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3	4-hydroxy-3-methoxy-benzenemethanol	4-(hydroxymethyl)-2-methoxyphenol	4-Hydroxy-3-methoxybenzyl alcohol	COc1cc(CO)ccc1O	154.16320	4-Hydroxy-3-methoxybenzenemethanol	Vanillyl alcohol		chebi:25235	chebi:22743		wikipedia	Vanillyl_alcohol;	;um-bbd_compid	c0588;	;kegg	C06317;	;hmdb	HMDB32012;	;formula	C8H10O3;	;cas	498-00-0;	;reaxys	1910044;	;pmid	21705974	24725964	23615732	24508370
chebi:121197				5-nitro-N-[(4-propan-2-ylphenyl)methyl]-2-pyridinamine		271.315	C15H17N3O2	InChI=1S/C15H17N3O2/c1-11(2)13-5-3-12(4-6-13)9-16-15-8-7-14(10-17-15)18(19)20/h3-8,10-11H,9H2,1-2H3,(H,16,17)	CC(C)C1=CC=C(C=C1)CNC2=NC=C(C=C2)[N+](=O)[O-]	QWKZXOSMZWNWCC-UHFFFAOYSA-N				lincs	LSM-32640;	;formula	C15H17N3O2
chebi:6627				Macrophylline		C\\C=C(\\C)C(=O)OC[C@H]1[C@@H](O)CN2CCC[C@H]12	InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-11-5-4-6-14(11)7-12(10)15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11-,12+/m1/s1	Macrophylline	C13H21NO3	239.311	LVZCTOQMFLAKLI-CSZIUDOQSA-N				cas	27841-97-0;	;kegg	C10348;	;knapsack	C00002100;	;formula	C13H21NO3
chebi:77518				2-pentanol		1-Methylbutanol	(+/-)-2-Pentanol	Methylpropylcarbinol	2-Hydroxypentane	1-Methyl-1-butanol	sec-n-Amyl alcohol	CCCC(C)O	sec-Pentyl alcohol	88.14820	Methyl propyl carbinol	alpha-Methylbutanol	InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3	JYVLIDXNZAXMDK-UHFFFAOYSA-N	sec-Amyl alcohol	2-Pentyl alcohol	C5H12O	n-C3H7CH(OH)CH3	Pentanol-2	pentan-2-ol	Sec-pentanol		chebi:35681		wikipedia	2-Pentanol;	;beilstein	1718819;	;hmdb	HMDB31599;	;formula	C5H12O;	;cas	6032-29-7;	;reaxys	1718819
chebi:37531		chebi:26200	chebi:8318	chebi:8307		polyprenol diphosphate		C5H12O7P2(C5H8)n	polyprenol diphosphates		chebi:16460		formula	C5H12O7P2(C5H8)n;	;lipid_maps_instance	LMPR0102010001
chebi:3198				Bryodulcosigenin		InChI=1S/C30H50O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-24,31-32,34H,9,11-17H2,1-8H3/t18-,19-,21-,22+,23+,24?,28+,29-,30+/m1/s1	Bryodulcosigenin	C30H50O4	C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	474.717	FPMQKXQOBKDVHF-ZGUWQJCPSA-N				cas	4965-97-3;	;kegg	C08789;	;knapsack	C00003678;	;formula	C30H50O4
chebi:89111				PC(20:3(5Z,8Z,11Z)/18:0)		PC(20:3w9/18:0)	PC(20:3/18:0)	1-Meadoyl-2-stearoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(38:3)	PC(20:3n9/18:0)	GPCho(20:3w9/18:0)	PC aa C38:3	Lecithin	Phosphatidylcholine(20:3/18:0)	GPCho(20:3n9/18:0)	(2-{[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(20:3/18:0)	Phosphatidylcholine(20:3w9/18:0)	812.152	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h20,22,25-26,30,32,44H,6-19,21,23-24,27-29,31,33-43H2,1-5H3/b22-20-,26-25-,32-30-/t44-/m1/s1	Phosphatidylcholine(20:3n9/18:0)	GPCho(38:3)	ZQCXMBYHCICNPX-FIAOWNBRSA-N	PC(38:3)	C46H86NO8P		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08366;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H86NO8P;	;pmid	24023812
chebi:92789				5-chloro-2-(4-ethylphenyl)-4-(4-methoxyphenoxy)-3-pyridazinone		CCC1=CC=C(C=C1)N2C(=O)C(=C(C=N2)Cl)OC3=CC=C(C=C3)OC	C19H17ClN2O3	InChI=1S/C19H17ClN2O3/c1-3-13-4-6-14(7-5-13)22-19(23)18(17(20)12-21-22)25-16-10-8-15(24-2)9-11-16/h4-12H,3H2,1-2H3	356.804	RCOIZIFMFNASTI-UHFFFAOYSA-N		chebi:35618		lincs	LSM-2994;	;formula	C19H17ClN2O3
chebi:37655				D-erythronic acid		136.10332	JPIJQSOTBSSVTP-PWNYCUMCSA-N	D-erythronic acid	InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m1/s1	C4H8O5	OC[C@@H](O)[C@@H](O)C(O)=O	(2R,3R)-2,3,4-trihydroxybutanoic acid		chebi:37654		beilstein	1722840;	;formula	C4H8O5
chebi:65832				(4betaH)-5alpha-hydroxy-8alpha-(2-methylbut-2-enoyloxy)-2-oxo-1(10),11(13)-guaiadien-12,6alpha-olide		SKWQNPANRJEPQJ-JTOVZCNQSA-N	C20H24O6	360.40100	(3aR,4S,9R,9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-4-yl (2E)-2-methylbut-2-enoate	[H][C@@]12[C@H](CC(C)=C3C(=O)C[C@@H](C)[C@]3(O)[C@H]1OC(=O)C2=C)OC(=O)C(\\C)=C\\C	InChI=1S/C20H24O6/c1-6-9(2)18(22)25-14-7-10(3)16-13(21)8-11(4)20(16,24)17-15(14)12(5)19(23)26-17/h6,11,14-15,17,24H,5,7-8H2,1-4H3/b9-6+/t11-,14+,15-,17+,20-/m1/s1		chebi:37581	chebi:51702	chebi:26878		reaxys	18556305;	;formula	C20H24O6;	;pmid	18239317
chebi:98394				N-[(5R,6R,9S)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C25H41N3O5S/c1-18-14-28(15-20-9-7-6-8-10-20)19(2)17-33-23-13-21(26-34(5,30)31)11-12-22(23)25(29)27(3)16-24(18)32-4/h11-13,18-20,24,26H,6-10,14-17H2,1-5H3/t18-,19+,24+/m1/s1	DDFXZAACYDZOLE-IMWIBFENSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3	495.677	C25H41N3O5S		chebi:24995		lincs	LSM-9773;	;formula	C25H41N3O5S
chebi:3174				Brevicolline		DIZAFWUMCZPYGF-HNNXBMFYSA-N	InChI=1S/C17H19N3/c1-11-17-16(12-6-3-4-7-14(12)19-17)13(10-18-11)15-8-5-9-20(15)2/h3-4,6-7,10,15,19H,5,8-9H2,1-2H3/t15-/m0/s1	CN1CCC[C@H]1c1cnc(C)c2[nH]c3ccccc3c12	265.353	C17H19N3	Brevicolline				cas	20069-02-7;	;kegg	C09083;	;knapsack	C00001694;	;formula	C17H19N3
chebi:2316				8-Epideoxyloganin tetraacetate		8-Epideoxyloganin tetraacetate	C25H34O13	542.531	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@H](C)CC[C@H]12	YAAQITKFMRGHMP-UMSQOAOASA-N	InChI=1S/C25H34O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h9,11,16,18-22,24-25H,7-8,10H2,1-6H3/t11-,16-,18-,19-,20-,21+,22-,24+,25+/m1/s1				kegg	C11650;	;formula	C25H34O13
chebi:101731				(2R,3R,3aS,9bS)-7-(1-cyclohexenyl)-N-(2,3-dihydro-1H-inden-2-yl)-3-(hydroxymethyl)-6-oxo-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CCCN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CCCCC4)[C@H]([C@@H]1C(=O)NC5CC6=CC=CC=C6C5)CO	C30H37N3O3	InChI=1S/C30H37N3O3/c1-2-14-32-27-24(17-33-26(27)13-12-23(30(33)36)19-8-4-3-5-9-19)25(18-34)28(32)29(35)31-22-15-20-10-6-7-11-21(20)16-22/h6-8,10-13,22,24-25,27-28,34H,2-5,9,14-18H2,1H3,(H,31,35)/t24-,25-,27+,28-/m1/s1	OSYNMQZPZHDZRS-QKBZBAIHSA-N	487.634		chebi:22475		lincs	LSM-13093;	;formula	C30H37N3O3
chebi:51247				texas red		InChI=1S/C31H29ClN2O6S2/c32-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-33-13-3-7-22(28(18)33)30(24)40-31-23-8-4-14-34-12-2-6-19(29(23)34)16-25(27)31/h9-10,15-17H,1-8,11-14H2	sulforhodamine 101 sulfonyl chloride	625.15654	MPLHNVLQVRSVEE-UHFFFAOYSA-N	sulforhodamine 101 acid chloride	5-(chlorosulfonyl)-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate	C31H29ClN2O6S2	[O-]S(=O)(=O)c1cc(ccc1C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)S(Cl)(=O)=O				beilstein	8667894;	;formula	C31H29ClN2O6S2
chebi:5781				cortisol sodium phosphate		[Na+].[Na+].[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COP([O-])([O-])=O	C21H29O8P.2Na	Cortisol 21-phosphate	Cortisol 21-(disodium phosphate)	Hydrocortisone 21-sodium phosphate	disodium 11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl phosphate	Hydrocortisone disodium phosphate	Hydrocortone Phosphate	RYJIRNNXCHOUTQ-OJJGEMKLSA-L	Sodium hydrocortisone 21-phosphate	Hydrocortisone Sodium Phosphate	486.40346	InChI=1S/C21H31O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28);;/q;2*+1/p-2/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1				cas	6000-74-4;	;drugbank	DB00741;	;kegg	D00977;	;formula	C21H29O8P.2Na
chebi:3241				butoconazole nitrate		O[N+]([O-])=O.Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1	1-{4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole nitrate	(+-)-1-(4-(p-chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)imidazole mononitrate	C19H18Cl3N3O3S	(+-)-1-(4-(4-chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)-1H-imidazole mononitrate	nitrato de butoconazol	474.78900	ZHPWRQIPPNZNML-UHFFFAOYSA-N	InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)	Butoconazole nitrate		chebi:35683		beilstein	6366645;	;drugbank	DB00639;	;kegg	D00880	C08066;	;formula	C19H18Cl3N3O3S;	;cas	64872-77-1
chebi:97472				1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-3-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=CN=CC=C3)C)OC)C	C27H39N5O4	497.631	CHKBOEGZXMMFCS-FHAGJXEFSA-N	InChI=1S/C27H39N5O4/c1-6-11-29-27(34)30-22-9-10-23-24(13-22)36-18-20(3)32(16-21-8-7-12-28-14-21)15-19(2)25(35-5)17-31(4)26(23)33/h7-10,12-14,19-20,25H,6,11,15-18H2,1-5H3,(H2,29,30,34)/t19-,20-,25+/m1/s1		chebi:24995		lincs	LSM-8851;	;formula	C27H39N5O4
chebi:100152				N-[(4R,7R,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		483.601	C27H37N3O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3OC	InChI=1S/C27H37N3O5/c1-18-14-30(15-21-9-7-8-10-24(21)33-5)19(2)17-35-25-12-11-22(28-20(3)31)13-23(25)27(32)29(4)16-26(18)34-6/h7-13,18-19,26H,14-17H2,1-6H3,(H,28,31)/t18-,19-,26+/m1/s1	ZMJDYVBEASXUEV-UDCNLSRBSA-N		chebi:24995		lincs	LSM-11529;	;formula	C27H37N3O5
chebi:57496				3-carboxy-cis,cis-muconate(3-)		C7H3O6	InChI=1S/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b2-1-,4-3+	183.09510	[O-]C(=O)\\C=C/C(=C\\C([O-])=O)C([O-])=O	3-carboxy-cis,cis-muconate trianion	(1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylate	KJOVGYUGXHIVAY-BXTBVDPRSA-K	3-carboxy-cis,cis-muconate		chebi:27092		beilstein	3958330;	;formula	C7H3O6
chebi:92527				N-(1,3-benzodioxol-5-ylmethyl)-6-(3-furanyl)-4-quinazolinamine		C20H15N3O3	345.352	InChI=1S/C20H15N3O3/c1-4-18-19(26-12-25-18)7-13(1)9-21-20-16-8-14(15-5-6-24-10-15)2-3-17(16)22-11-23-20/h1-8,10-11H,9,12H2,(H,21,22,23)	NSNDFDGDMWBHFR-UHFFFAOYSA-N	C1OC2=C(O1)C=C(C=C2)CNC3=NC=NC4=C3C=C(C=C4)C5=COC=C5				lincs	LSM-2660;	;formula	C20H15N3O3
chebi:61352				alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->3)-D-Glcp		Lacto-N-fucopentaose III	(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose	InChI=1S/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)57-26-13(33-8(2)38)29(54-12(6-37)25(26)56-31-22(47)18(43)15(40)9(3-34)52-31)58-27-16(41)10(4-35)53-32(23(27)48)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25+,26+,27-,28?,29-,30-,31-,32-/m0/s1	LNF-III	C32H55NO25	Lewis x	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	CMQZRJBJDCVIEY-JEOLMMCMSA-N	853.77080	alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc				cas	24717-73-5;	;kegg	G00557;	;pmid	11425797	3274083	8675304	2171767	12354382	9271064	2776132;	;formula	C32H55NO25;	;reaxys	6050704
chebi:67561				paraminabeolide B		C30H42O5	CJVKACGPAQCXAA-RXQWXACOSA-N	InChI=1S/C30H42O5/c1-17-14-27(35-28(33)18(17)2)19(3)24-8-9-26-23-7-6-21-15-22(32)10-12-29(21,5)25(23)11-13-30(24,26)16-34-20(4)31/h10,12,15,17-19,23-27H,6-9,11,13-14,16H2,1-5H3/t17-,18-,19-,23+,24+,25-,26-,27+,29-,30-/m0/s1	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12COC(C)=O)[C@H]1C[C@H](C)[C@H](C)C(=O)O1	(22R,25S)-3,26-dioxo-22,26-epoxyergosta-1,4-dien-18-yl acetate	482.65150		chebi:77166	chebi:74716	chebi:18946	chebi:47622		reaxys	21534305;	;formula	C30H42O5;	;pmid	21425785
chebi:111732				1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		484.611	IDOMJCFPTXQKSJ-YRNRMSPPSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	InChI=1S/C22H36N4O6S/c1-14(2)23-22(29)24-18-7-8-19-17(9-18)10-21(28)26(16(4)13-27)11-15(3)20(32-19)12-25(5)33(6,30)31/h7-9,14-16,20,27H,10-13H2,1-6H3,(H2,23,24,29)/t15-,16+,20-/m0/s1	C22H36N4O6S		chebi:35618		lincs	LSM-23146;	;formula	C22H36N4O6S
chebi:130626				[(3aS,4S,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone		BKTNQFPVSPQVST-ATZDWAIDSA-N	CN1[C@@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)Br)C(=O)C4CCCCC4)CO	C20H27BrN2O2	InChI=1S/C20H27BrN2O2/c1-22-17-8-7-14(21)11-16(17)19-15(18(22)12-24)9-10-23(19)20(25)13-5-3-2-4-6-13/h7-8,11,13,15,18-19,24H,2-6,9-10,12H2,1H3/t15-,18-,19-/m1/s1	407.345				lincs	LSM-42175;	;formula	C20H27BrN2O2
chebi:76589				chartaceone A4		458.50240	InChI=1S/C28H26O6/c29-21-17-24-27(22(30)16-23(34-24)19-10-5-2-6-11-19)28(33)26(21)20(12-7-13-25(31)32)15-14-18-8-3-1-4-9-18/h1-6,8-11,14-15,17,20,23,29,33H,7,12-13,16H2,(H,31,32)/b15-14+/t20-,23-/m0/s1	(5S,6E)-5-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-chromen-6-yl]-7-phenylhept-6-enoic acid	OC(=O)CCC[C@@H](\\C=C\\c1ccccc1)c1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccccc1	SBOVSSLXUHHHLZ-LEWPLENUSA-N	C28H26O6		chebi:76572		reaxys	22123622;	;formula	C28H26O6;	;pmid	22050318
chebi:35588				3H-purine		C5H4N4	InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)	KDCGOANMDULRCW-UHFFFAOYSA-N	120.11222	c1nc2cnc[nH]c2n1	3H-purine		chebi:35584		reaxys	1210196;	;formula	C5H4N4;	;pmid	6149478	7296170	7178185
chebi:31069				2,3,5-trichloro-cis,cis-muconic acid		InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/b3-1+,4-2-	(2Z,4E)-2,3,5-trichlorohexa-2,4-dienedioic acid	OC(=O)C(\\Cl)=C/C(Cl)=C(/Cl)C(O)=O	C6H3Cl3O4	AHDWVTPNJCBFTN-TZFCGSKZSA-N	245.44372		chebi:38448		kegg	C12833;	;formula	C6H3Cl3O4
chebi:84356				(3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvate		AWPQUULTGMQXTH-UXOMXHMNSA-M	197.16530	O[C@@H]1CC\\C(=C/C(=O)C([O-])=O)[C@H]2O[C@@H]12	(3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]-2-oxopropanoate	C9H9O5	epoxy-3E-H2HPP	InChI=1S/C9H10O5/c10-5-2-1-4(7-8(5)14-7)3-6(11)9(12)13/h3,5,7-8,10H,1-2H2,(H,12,13)/p-1/b4-3+/t5-,7-,8+/m1/s1		chebi:35179		metacyc	CPD-17551;	;formula	C9H9O5;	;pmid	23317005
chebi:89703				PC(18:1(11Z)/24:1(15Z))		PC(18:1n7/24:1n9)	GPCho(18:1n7/24:1n9)	Phosphatidylcholine(18:1w7/24:1w9)	GPCho(42:2)	InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h17,19-20,22,48H,6-16,18,21,23-47H2,1-5H3/b19-17-,22-20-/t48-/m1/s1	trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)azanium	Lecithin	GPCho(18:1/24:1)	1-Vaccenoyl-2-nervonoyl-sn-glycero-3-phosphocholine	PC(18:1w7/24:1w9)	Phosphatidylcholine(18:1n7/24:1n9)	GPCho(18:1w7/24:1w9)	PRNSLAVQZUIWHD-PRTODFFFSA-N	Phosphatidylcholine(18:1/24:1)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(42:2)	C50H96NO8P	870.275	PC(18:1/24:1)	PC aa C42:2	PC(42:2)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08092;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H96NO8P;	;pmid	24023812
chebi:70659				2',4'-dihydroxy-3'-methyl-6'-methoxychalcone		(2E)-1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-phenylprop-2-en-1-one	stercurensin	284.30650	COc1cc(O)c(C)c(O)c1C(=O)\\C=C\\c1ccccc1	C17H16O4	JUZVHLGKYJTCKP-CMDGGOBGSA-N	InChI=1S/C17H16O4/c1-11-14(19)10-15(21-2)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3/b9-8+		chebi:23086	chebi:25235		pmid	20886838;	;formula	C17H16O4;	;reaxys	4489711
chebi:65117				CDP-N,N-dimethylethanolamine(1-)		473.28940	5'-O-[({[2-(dimethylammonio)ethoxy]phosphinato}oxy)phosphinato]cytidine	FOYCPAILIPEVBT-HJQYOEGKSA-M	CDP-PDME	InChI=1S/C13H24N4O11P2/c1-16(2)5-6-25-29(21,22)28-30(23,24)26-7-8-10(18)11(19)12(27-8)17-4-3-9(14)15-13(17)20/h3-4,8,10-12,18-19H,5-7H2,1-2H3,(H,21,22)(H,23,24)(H2,14,15,20)/p-1/t8-,10-,11-,12-/m1/s1	CDP-N,N-dimethylethanolamine	C13H23N4O11P2	C[NH+](C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O				pmid	1847919;	;formula	C13H23N4O11P2
chebi:86208				1-tetracosanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine		GPCho(24:0/18:0)	GFTINFYKXJTEDX-QSCHNALKSA-N	Phosphatidylcholine(24:0/18:0)	1-Lignoceroyl-2-stearoyl-sn-glycero-3-phosphocholine	PC(24:0/18:0)	C50H100NO8P	InChI=1S/C50H100NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3/t48-/m1/s1	874.30470	CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	(2R)-2-(octadecanoyloxy)-3-(tetracosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:66971		hmdb	HMDB08760;	;formula	C50H100NO8P;	;lipid_maps_instance	LMGP01011150
chebi:129498				1-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		714.816	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	InChI=1S/C38H49F3N4O6/c1-25-21-45(26(2)24-46)36(47)33-20-31(43-37(48)42-30-13-11-29(12-14-30)38(39,40)41)15-18-34(33)51-27(3)8-6-7-19-50-35(25)23-44(4)22-28-9-16-32(49-5)17-10-28/h9-18,20,25-27,35,46H,6-8,19,21-24H2,1-5H3,(H2,42,43,48)/t25-,26-,27+,35-/m0/s1	XGMQKVJTWVADHD-MEOLXUPJSA-N	C38H49F3N4O6		chebi:24995		lincs	LSM-41049;	;formula	C38H49F3N4O6
chebi:125611				6-[(2,6-dimethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methylhydrazo]-N-hydroxy-6-oxohexanamide		339.344	HHPFBECDRWBXRL-UHFFFAOYSA-N	InChI=1S/C15H21N3O6/c1-23-12-7-10(19)8-13(24-2)11(12)9-16-17-14(20)5-3-4-6-15(21)18-22/h7-9,16,22H,3-6H2,1-2H3,(H,17,20)(H,18,21)	COC1=CC(=O)C=C(C1=CNNC(=O)CCCCC(=O)NO)OC	C15H21N3O6				lincs	LSM-37161;	;formula	C15H21N3O6
chebi:59518				beta-D-Galp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->3)-L-glycero-alpha-D-manno-Hepp-(1->5)-Kdo		beta-D-galactopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	beta-D-Gal-(1->2)-L-glycero-alpha-D-manno-Hep-(1->2)-L-glycero-alpha-D-manno-Hep-(1->3)-L-glycero-alpha-D-manno-Hep-(1->5)-Kdo	XUCUZICTXUSESR-CFWVAZGNSA-N	C35H60O31	InChI=1S/C35H60O31/c36-2-8(42)22-16(49)18(51)29(65-33-28(17(50)15(48)23(61-33)9(43)3-37)64-30-19(52)14(47)13(46)12(6-40)58-30)32(60-22)63-27-20(53)24(10(44)4-38)59-31(21(27)54)62-25-7(41)1-35(57,34(55)56)66-26(25)11(45)5-39/h7-33,36-54,57H,1-6H2,(H,55,56)/t7-,8+,9+,10+,11-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21+,22-,23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,35-/m1/s1	[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O)[C@@H](O)CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	beta-D-galactosyl-(1->2)-L-glycero-alpha-D-manno-heptosyl-(1->2)-L-glycero-alpha-D-manno-heptosyl-(1->3)-L-glycero-alpha-D-manno-heptosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulosonic acid	976.83230	Galbeta1-2Hepalpha1-2Hepalpha1-3Hepalpha1-5Kdo	beta-D-Gal-(1->2)-L-alpha-D-Hep-(1->2)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-Kdo				pmid	8938639;	;formula	C35H60O31
chebi:35168				hydrogenvanadate		[H]O[V]([O-])([O-])=O	hydroxidotrioxidovanadate(2-)	HO4V	115.94704	HVO4(2-)	hydrogen vanadate(V)	[V(OH)O3](2-)	hydrogen(tetraoxidovanadate)(2-)	InChI=1S/H2O.3O.V/h1H2;;;;/q;;2*-1;+1/p-1	[VO3(OH)](2-)	OFDNVQLJBWZOME-UHFFFAOYSA-M				gmelin	2108;	;molbase	50;	;formula	HO4V
chebi:128196				[(1R)-7-methoxy-9-methyl-1'-(pyridin-4-ylmethyl)-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		CLHOJVGLQQELAX-FQEVSTJZSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CCN(CC4)CC5=CC=NC=C5)CO	InChI=1S/C24H30N4O2/c1-27-21-13-18(30-2)3-4-19(21)22-23(27)20(15-29)26-16-24(22)7-11-28(12-8-24)14-17-5-9-25-10-6-17/h3-6,9-10,13,20,26,29H,7-8,11-12,14-16H2,1-2H3/t20-/m0/s1	406.522	C24H30N4O2				lincs	LSM-39751;	;formula	C24H30N4O2
chebi:125170				(2R,3R)-1-(1-adamantylmethyl)-2-[4-(hydroxymethyl)phenyl]-N-(2-methylpropyl)-3-(4-nitrophenyl)-5-oxo-3-pyrrolidinecarboxamide		559.697	CC(C)CNC(=O)[C@]1(CC(=O)N([C@@H]1C2=CC=C(C=C2)CO)CC34CC5CC(C3)CC(C5)C4)C6=CC=C(C=C6)[N+](=O)[O-]	InChI=1S/C33H41N3O5/c1-21(2)18-34-31(39)33(27-7-9-28(10-8-27)36(40)41)17-29(38)35(30(33)26-5-3-22(19-37)4-6-26)20-32-14-23-11-24(15-32)13-25(12-23)16-32/h3-10,21,23-25,30,37H,11-20H2,1-2H3,(H,34,39)/t23?,24?,25?,30-,32?,33-/m1/s1	C33H41N3O5	ZSYSQPVEJDVQBZ-YBEMHDNGSA-N				lincs	LSM-36636;	;formula	C33H41N3O5
chebi:26630		chebi:9092		selenocystathionine		NC(CC[Se]CC(N)C(O)=O)C(O)=O	C7H14N2O4Se	2-amino-4-[(2-amino-2-carboxyethyl)selanyl]butyric acid	InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)	2-amino-4-[(2-amino-2-carboxyethyl)selanyl]butanoic acid	selenocystathionines	269.16000	ZNWYDQPOUQRDLY-UHFFFAOYSA-N		chebi:23505		cas	2196-58-9;	;reaxys	1792529;	;formula	C7H14N2O4Se
chebi:105429				1-[tert-butyl-[(3,5-dimethylphenyl)-oxomethyl]amino]-3-(4-chlorophenyl)urea		373.877	SBUXGQJJMZYVEL-UHFFFAOYSA-N	C20H24ClN3O2	InChI=1S/C20H24ClN3O2/c1-13-10-14(2)12-15(11-13)18(25)24(20(3,4)5)23-19(26)22-17-8-6-16(21)7-9-17/h6-12H,1-5H3,(H2,22,23,26)	CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)NC2=CC=C(C=C2)Cl)C				lincs	LSM-16792;	;formula	C20H24ClN3O2
chebi:23089				chelate-forming peptide		chelate-forming peptides		chebi:25903		
chebi:125857				1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		QMJDGTKOTWCVIL-XYTRMVCOSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CN(C)CC5=CC6=C(C=C5)OCO6)[C@H](C)CO	C33H38N4O8	618.678	InChI=1S/C33H38N4O8/c1-20-14-37(21(2)17-38)32(39)12-23-11-24(34-33(40)35-25-6-9-28-30(13-25)44-19-42-28)5-8-26(23)45-31(20)16-36(3)15-22-4-7-27-29(10-22)43-18-41-27/h4-11,13,20-21,31,38H,12,14-19H2,1-3H3,(H2,34,35,40)/t20-,21+,31+/m0/s1				lincs	LSM-37424;	;formula	C33H38N4O8
chebi:35724				carbohydrate sulfate		carbohydrate sulphates	carbohydrate sulfates		chebi:25704	chebi:26819		formula	
chebi:42411				N-(N-formylglycyl)-5-O-phosphono-beta-D-ribofuranosylamine		N-Formyl-GAR	InChI=1S/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1	N-(N-formylglycyl)-5-O-phosphono-beta-D-ribofuranosylamine	VDXLUNDMVKSKHO-XVFCMESISA-N	N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide	N-Formylglycinamide ribonucleotide	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H])N([H])C(=O)C([H])([H])N([H])C([H])=O	314.18654	N-(N-FORMYLGLYCYL)-5-O-PHOSPHONO-BETA-D-RIBOFURANOSYLAMINE	C8H15N2O9P		chebi:46737		cas	349-34-8;	;pdbechem	FGR;	;kegg	C04376;	;knapsack	C00019642;	;formula	C8H15N2O9P
chebi:104261				N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		TVGROYRLGTWDMS-JKSBSHDWSA-N	InChI=1S/C24H37N3O5/c1-16-13-26(3)17(2)15-32-21-12-19(25-23(28)18-8-10-31-11-9-18)6-7-20(21)24(29)27(4)14-22(16)30-5/h6-7,12,16-18,22H,8-11,13-15H2,1-5H3,(H,25,28)/t16-,17+,22-/m0/s1	C24H37N3O5	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C	447.569		chebi:24995		lincs	LSM-15626;	;formula	C24H37N3O5
chebi:65530				15-O-acetylbruceolide		InChI=1S/C23H28O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h10,12,14-18,26-28H,5-7H2,1-4H3/t10-,12+,14+,15+,16+,17+,18-,21-,22+,23+/m0/s1	COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	480.46180	YDWODLQEUPYKGJ-MUVFDYEFSA-N	brucein B	C23H28O11		chebi:25248	chebi:33823	chebi:18946	chebi:47622	chebi:37407	chebi:51689		reaxys	9173717;	;formula	C23H28O11;	;pmid	12570385	24271901
chebi:68965				Icariside E4		506.54220	InChI=1S/C26H34O10/c1-13-21(29)22(30)23(31)26(34-13)35-18-7-6-15(11-19(18)32-2)24-17(12-28)16-9-14(5-4-8-27)10-20(33-3)25(16)36-24/h6-7,9-11,13,17,21-24,26-31H,4-5,8,12H2,1-3H3/t13-,17+,21-,22+,23+,24-,26-/m0/s1	4-[(2R,3S)-3-(Hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl 6-deoxy-alpha-L-mannopyranoside	C26H34O10	COc1cc(ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H]1Oc2c(OC)cc(CCCO)cc2[C@H]1CO	FYWCDZKQBWSMDD-YGYBHAICSA-N				pmid	22032697;	;formula	C26H34O10
chebi:117250				4-[[4-cyclohexyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl]benzoic acid methyl ester		InChI=1S/C21H32N2O3/c1-26-21(25)18-9-7-17(8-10-18)15-22-12-13-23(20(16-22)11-14-24)19-5-3-2-4-6-19/h7-10,19-20,24H,2-6,11-16H2,1H3	RUZGXZYPKSIOKL-UHFFFAOYSA-N	360.491	COC(=O)C1=CC=C(C=C1)CN2CCN(C(C2)CCO)C3CCCCC3	C21H32N2O3		chebi:36054		lincs	LSM-28699;	;formula	C21H32N2O3
chebi:114169				(2R,3S)-8-(2-fluorophenyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@H]1CN(C)CC4=CC(=CC=C4)F)[C@H](C)CO	C28H31F2N3O3	495.562	NAZKFJIDOIPBCY-ANSQWYIGSA-N	InChI=1S/C28H31F2N3O3/c1-18-14-33(19(2)17-34)28(35)24-12-21(23-9-4-5-10-25(23)30)13-31-27(24)36-26(18)16-32(3)15-20-7-6-8-22(29)11-20/h4-13,18-19,26,34H,14-17H2,1-3H3/t18-,19+,26-/m0/s1				lincs	LSM-25600;	;formula	C28H31F2N3O3
chebi:123875				N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		JFWSYQFTTWMPPF-ZBNTXBBCSA-N	InChI=1S/C27H42F3N3O5/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)38-20(3)8-6-7-13-37-24(18)16-32(4)5/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19+,20-,24-/m1/s1	C27H42F3N3O5	545.636	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-35317;	;formula	C27H42F3N3O5
chebi:97707				N-[(1S,3R,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide		411.452	CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CN=CC=C4	C22H25N3O5	InChI=1S/C22H25N3O5/c1-25(2)20(27)10-15-9-17-16-8-14(24-22(28)13-4-3-7-23-11-13)5-6-18(16)30-21(17)19(12-26)29-15/h3-8,11,15,17,19,21,26H,9-10,12H2,1-2H3,(H,24,28)/t15-,17+,19+,21-/m1/s1	IUZUJTQXZTXMFN-ZWVMGRIOSA-N				lincs	LSM-9086;	;formula	C22H25N3O5
chebi:73497				Glu-Ile-Phe		L-alpha-glutamyl-L-isoleucyl-L-phenylalanine	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O	WTMZXOPHTIVFCP-QEWYBTABSA-N	InChI=1S/C20H29N3O6/c1-3-12(2)17(23-18(26)14(21)9-10-16(24)25)19(27)22-15(20(28)29)11-13-7-5-4-6-8-13/h4-8,12,14-15,17H,3,9-11,21H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)(H,28,29)/t12-,14-,15-,17-/m0/s1	407.46080	E-I-F	EIF	C20H29N3O6	L-Glu-L-Ile-L-Phe		chebi:47923		formula	C20H29N3O6
chebi:68984				Jadomycin DNV		UISVOFCCNUPNLI-PGFCNSGNSA-N	CCC[C@H]1N2C(OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)cccc2C1=O	535.54190	C29H29NO9	InChI=1S/C29H29NO9/c1-4-6-16-29(36)39-28-15-9-12(2)10-17(31)21(15)23-24(30(16)28)27(35)22-14(26(23)34)7-5-8-19(22)38-20-11-18(32)25(33)13(3)37-20/h5,7-10,13,16,18,20,25,28,31-33H,4,6,11H2,1-3H3/t13-,16+,18+,20-,25-,28?/m0/s1				pmid	22050382;	;formula	C29H29NO9
chebi:85268				(5Z)-icosenoyl-CoA(4-)		CCCCCCCCCCCCCC\\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	BSDNSNWHAZZYHM-KMYHARBQSA-J	(5Z)-eicosenoyl-CoA(4-)	(5Z)-eicosenoyl-CoA	1056.00400	C41H68N7O17P3S	(Z)-icos-5-enoyl-CoA(4-)	(Z)-eicos-5-enoyl-CoA(4-)	InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h17-18,28-30,34-36,40,51-52H,4-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b18-17-/t30-,34-,35-,36+,40-/m1/s1		chebi:77331	chebi:83139		pmid	10982439;	;formula	C41H68N7O17P3S;	;metacyc	CPD-8171
chebi:68778				chaetoglobosin Vb		InChI=1S/C32H36N2O5/c1-15-8-7-10-22-28(36)17(3)16(2)27-24(12-19-14-33-23-11-6-5-9-20(19)23)34-31(39)32(22,27)25(35)13-21-26(15)18(4)29(37)30(21)38/h5-7,9-11,14-15,21-22,24,26-28,33,36-37H,8,12-13H2,1-4H3,(H,34,39)/b10-7+/t15-,21+,22-,24-,26-,27-,28+,32+/m0/s1	(3S,3aR,6S,6aR,7E,10S,10aR,13aR,15aR)-6,12-dihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,11-tetramethyl-2,3,3a,6,6a,9,10,10a,13a,14-decahydro-1H-cyclopenta[7,8]cyclodeca[1,2-d]isoindole-1,13,15-trione	C[C@H]1C\\C=C\\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)C[C@@H]2[C@@H]1C(C)=C(O)C2=O	C32H36N2O5	528.63860	PRTGSLLKDHOTJT-CIQYLYMDSA-N				pmid	22593034;	;formula	C32H36N2O5;	;reaxys	22911554
chebi:66948				isoglutamate(1-)		3-aminopentanedioate	C5H8NO4	146.12130	3-aminopentanedioate(1-)	3-azaniumylpentanedioate	isoglutamate anion	3-ammoniopentanedioate	InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1	[NH3+]C(CC([O-])=O)CC([O-])=O	BBJIPMIXTXKYLZ-UHFFFAOYSA-M		chebi:49095		formula	C5H8NO4
chebi:26420				pyridinemonocarboxylic acid		pyridinemonocarboxylic acids		chebi:33859	chebi:25384		formula	
chebi:102748				LSM-14094		DKHQAGHBVQSALK-YJMBLLCNSA-N	490.519	C1CCN(CC1)C(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CC=NC=C5)[C@@H]2N3CCC(F)(F)F)CO	C25H29F3N4O3	InChI=1S/C25H29F3N4O3/c26-25(27,28)8-13-31-20-14-32-19(5-4-17(23(32)34)16-6-9-29-10-7-16)22(31)21(18(20)15-33)24(35)30-11-2-1-3-12-30/h4-7,9-10,18,20-22,33H,1-3,8,11-15H2/t18-,20-,21+,22+/m1/s1				lincs	LSM-14094;	;formula	C25H29F3N4O3
chebi:70530				meliastatin 5		[H][C@]12CC[C@@]3(C)[C@]([H])([C@H](C)CC[C@H](O)C(C)=C)[C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C	456.70030	(13alpha,14beta,16beta,17alpha,24S)-16,24-Dihydroxylanosta-7,25-dien-3-one	C30H48O3	ZTTLEOUJUZYDTO-HEBSBEFESA-N	InChI=1S/C30H48O3/c1-18(2)22(31)11-9-19(3)26-23(32)17-30(8)21-10-12-24-27(4,5)25(33)14-15-28(24,6)20(21)13-16-29(26,30)7/h10,19-20,22-24,26,31-32H,1,9,11-17H2,2-8H3/t19-,20+,22+,23+,24+,26-,28-,29+,30-/m1/s1				pmid	20961091;	;formula	C30H48O3
chebi:133489				[(ppy)2Ir(dmn)]Cl		806.419	ZJZISHFMRUEFME-XTFPHMQFSA-M	InChI=1S/C16H18N4.2C11H8N.ClH.Ir/c1-11-4-6-18-15(8-11)16-9-14(5-7-19-16)10-20-13(3)12(2)17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h4-10H,17H2,1-3H3;2*1-6,8-9H;1H;/p-1/b13-12-,20-10+;;;;	[Cl-].C1=C2C(=CC=C1)C=3N(=CC=CC3)[Ir]245(N6=CC=C(C=C6C=7N4=CC=C(C7)/C=N/C(=C(/C)\\N)/C)C)N8=CC=CC=C8C9=CC=CC=C95	Ir-dmn	C38H38ClIrN6				pmid	25890727;	;formula	C38H38ClIrN6
chebi:116862				6-[6-(3-methoxyphenyl)-2,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-ylidene]-1-cyclohexa-2,4-dienone		C17H14N4O2S	InChI=1S/C17H14N4O2S/c1-23-12-6-4-5-11(9-12)14-10-24-17-19-18-16(21(17)20-14)13-7-2-3-8-15(13)22/h2-9,18H,10H2,1H3	COC1=CC=CC(=C1)C2=NN3C(=C4C=CC=CC4=O)NN=C3SC2	BRPNXGSQMFWEOM-UHFFFAOYSA-N	338.385				lincs	LSM-28313;	;formula	C17H14N4O2S
chebi:15431		chebi:25109	chebi:6638	chebi:14553	chebi:13378	chebi:14552		magnesium protoporphyrin		C34H32MgN4O4	PROTOPORPHYRIN IX CONTAINING MG	584.94700	Magnesium protoporphyrin IX	[Mg(ppIX)]	Mg-protoporphyrin IX	(protoporphyrinato)magnesium(II)	(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoato)magnesium(II)	CC1=C(CCC(O)=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Mg--]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2	REJJDEGSUOCEEW-RGGAHWMASA-L	Mg(ppIX)	InChI=1S/C34H34N4O4.Mg/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;	Magnesium protoporphyrin				cas	14947-11-6;	;pdbechem	HEG;	;kegg	C03516;	;formula	C34H32MgN4O4;	;beilstein	6365239;	;knapsack	C00007369
chebi:114265				4-bromo-6-[5-(2-fluorophenyl)-1,2-dihydropyrazol-3-ylidene]-1-cyclohexa-2,4-dienone		C1=CC=C(C(=C1)C2=CC(=C3C=C(C=CC3=O)Br)NN2)F	C15H10BrFN2O	InChI=1S/C15H10BrFN2O/c16-9-5-6-15(20)11(7-9)14-8-13(18-19-14)10-3-1-2-4-12(10)17/h1-8,18-19H	333.155	RAOZQATYODRENW-UHFFFAOYSA-N				lincs	LSM-25725;	;formula	C15H10BrFN2O
chebi:16313		chebi:45156	chebi:4226	chebi:42012	chebi:42213	chebi:42129	chebi:13008	chebi:21070		D-proline		D-PROLINE	(R)-pyrrolidine-2-carboxylic acid	D-proline	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1	D-Proline	(2R)-pyrrolidine-2-carboxylic acid	C5H9NO2	ONIBWKKTOPOVIA-SCSAIBSYSA-N	DPR	OC(=O)[C@H]1CCCN1	(R)-2-Carboxypyrrolidine	115.13050	D-Prolin		chebi:16733	chebi:26271		wikipedia	D-proline;	;pdbechem	DPR;	;kegg	C00763;	;formula	C5H9NO2;	;cas	344-25-2;	;metacyc	D-PROLINE;	;reaxys	80811;	;beilstein	80811;	;hmdb	HMDB03411;	;gmelin	833984;	;drugbank	DB02853;	;pmid	20959625	21563681	19023642	21374575	22475019	20023020	22479580
chebi:79487				2-[4-(acetyloxy)phenyl]-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one		COc1c(OC)c(OC)c2c(oc(cc2=O)-c2ccc(OC(C)=O)cc2)c1OC	C21H20O8	400.37870	GPKHJXVBFIQGKO-UHFFFAOYSA-N	InChI=1S/C21H20O8/c1-11(22)28-13-8-6-12(7-9-13)15-10-14(23)16-17(24-2)19(25-3)21(27-5)20(26-4)18(16)29-15/h6-10H,1-5H3	4-(5,6,7,8-tetramethoxy-4-oxo-4H-1-benzopyran-2-yl)phenyl acetate		chebi:76875	chebi:47622		cas	6959-55-3;	;kegg	C14963;	;reaxys	5652075;	;formula	C21H20O8
chebi:124367				1-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-cyclohexylurea		XMVMBOAJKPBQKX-UMQWNRPGSA-N	621.190	InChI=1S/C30H41ClN4O6S/c1-20-17-35(21(2)19-36)29(37)16-22-15-25(33-30(38)32-24-7-5-4-6-8-24)11-14-27(22)41-28(20)18-34(3)42(39,40)26-12-9-23(31)10-13-26/h9-15,20-21,24,28,36H,4-8,16-19H2,1-3H3,(H2,32,33,38)/t20-,21-,28-/m1/s1	C30H41ClN4O6S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO		chebi:35358		lincs	LSM-35809;	;formula	C30H41ClN4O6S
chebi:94338				(7R,8S,9S,13S,14R,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol		VWUXBMIQPBEWFH-SJGSXPEESA-N	C32H47F5O3S	InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27-,28+,29+,30+,41?/m1/s1	C[C@]12CC[C@H]3[C@@H]([C@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F	606.773				lincs	LSM-4986;	;formula	C32H47F5O3S
chebi:86896				lignin cw compound-99		476.16824709599996	C24H28O10	YCNMYZBQSIAYOW-UHFFFAOYSA-N	CC(=O)OCC(C(C1=CC(=C(C(=C1)OC)OC(C)=O)OC)OC(C)=O)OC2=CC=CC=C2OC	InChI=1S/C24H28O10/c1-14(25)31-13-22(34-19-10-8-7-9-18(19)28-4)23(32-15(2)26)17-11-20(29-5)24(33-16(3)27)21(12-17)30-6/h7-12,22-23H,13H2,1-6H3		chebi:36054		formula	C24H28O10
chebi:75448				1-oleoyl-2-stearoyl-sn-glycerol		DG (18:1(9Z)/18:0/0:0)	623.00190	InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,37,40H,3-16,18,20-36H2,1-2H3/b19-17-/t37-/m0/s1	(2S)-3-hydroxy-2-(octadecanoyloxy)propyl (9Z)-octadec-9-enoate	CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\\C=C/CCCCCCCC	QFAYEXQEVKDUJW-DGZCRLAFSA-N	C39H74O5	1-(9Z-octadecenoyl)-2-octadecanoyl-sn-glycerol		chebi:17815		hmdb	HMDB07216;	;formula	C39H74O5
chebi:76581				2-alkylglycerol		OCC(CO)O[*]	C3H7O3R		chebi:75883		formula	C3H7O3R
chebi:29376				trioxidocarbonate(.1-)		ZHUXMBYIONRQQX-UHFFFAOYSA-M	CO3	60.00890	[O]C([O-])=O	InChI=1S/CHO3/c2-1(3)4/h(H,2,3)/p-1	trioxidocarbonate(.1-)	(CO3)(.-)	CO3(.-)	carbonate radical				beilstein	8677674;	;formula	CO3
chebi:132586				phosphatidylcholine P-36:4		309.253	GPCho(P-36:4)	Phosphatidylcholine(P-36:4)	PC(P-36:4)	C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*	PC P-36:4	C44H80NO7P		chebi:17810		formula	C44H80NO7P
chebi:128131				[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone		C17H21BrN2O2	C1CC(C1)C(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)Br)N[C@H]3CO	VZZQLBIEWDIUMC-UHOFOFEASA-N	InChI=1S/C17H21BrN2O2/c18-11-4-5-14-13(8-11)16-12(15(9-21)19-14)6-7-20(16)17(22)10-2-1-3-10/h4-5,8,10,12,15-16,19,21H,1-3,6-7,9H2/t12-,15+,16-/m1/s1	365.265				lincs	LSM-39686;	;formula	C17H21BrN2O2
chebi:124284				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C26H35N3O7S	533.639	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	HVHFORLLVALCCX-GAKIBJFNSA-N	InChI=1S/C26H35N3O7S/c1-17-12-29(18(2)15-30)26(31)11-20-10-21(27-37(4,32)33)6-8-22(20)36-25(17)14-28(3)13-19-5-7-23-24(9-19)35-16-34-23/h5-10,17-18,25,27,30H,11-16H2,1-4H3/t17-,18-,25+/m1/s1		chebi:35358		lincs	LSM-35726;	;formula	C26H35N3O7S
chebi:39932				(R)-oct-1-en-3-ol		InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m0/s1	(3R)-oct-1-en-3-ol	1-OCTEN-3-OL	VSMOENVRRABVKN-QMMMGPOBSA-N	CCCCC[C@@H](O)C=C	128.21204	C8H16O		chebi:34118		beilstein	4654096	1720732;	;pdbechem	3OL;	;formula	C8H16O
chebi:103573				1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		LMYACBAJSFEPOG-ZJXZHUIYSA-N	C35H47N5O5	617.780	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	InChI=1S/C35H47N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,41H,8-10,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26+,27+,33+/m0/s1		chebi:24995		lincs	LSM-14917;	;formula	C35H47N5O5
chebi:117449				2-[(1S,3S,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C25H28FN3O5	C1CC1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	HFXZOAOZNJYYEY-YDGOEMPPSA-N	InChI=1S/C25H28FN3O5/c26-19-3-1-2-4-20(19)29-25(32)28-15-7-8-21-17(9-15)18-10-16(33-22(13-30)24(18)34-21)11-23(31)27-12-14-5-6-14/h1-4,7-9,14,16,18,22,24,30H,5-6,10-13H2,(H,27,31)(H2,28,29,32)/t16-,18+,22-,24-/m0/s1	469.506				lincs	LSM-28898;	;formula	C25H28FN3O5
chebi:52607				N'-(3,3-diphenylpropanoyl)-2-hydroxybenzohydrazide		N-3,3-diphenylpropionylsalicylhydrazine	360.40580	InChI=1S/C22H20N2O3/c25-20-14-8-7-13-18(20)22(27)24-23-21(26)15-19(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,19,25H,15H2,(H,23,26)(H,24,27)	N'-(3,3-diphenylpropanoyl)-2-hydroxybenzohydrazide	N-3,3-diphenylpropionylsalicylhydrazidate	C22H20N2O3	Oc1ccccc1C(=O)NNC(=O)CC(c1ccccc1)c1ccccc1	H3dppshz	N-3,3-diphenylpropionylsalicylhydrazide	YRIHNTLWSRTOIF-UHFFFAOYSA-N		chebi:35363		formula	C22H20N2O3
chebi:66078				integracin C		InChI=1S/C35H52O6/c1-3-5-6-7-8-9-10-13-16-20-28-24-31(38)26-33(39)34(28)35(40)41-32(18-4-2)21-17-14-11-12-15-19-27-22-29(36)25-30(37)23-27/h6-7,22-26,32,36-39H,3-5,8-21H2,1-2H3/b7-6+	LYMWNVVWPGMTHS-VOTSOKGWSA-N	568.78380	C35H52O6	11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(7E)-undec-7-en-1-yl]benzoate	CCC\\C=C\\CCCCCCc1cc(O)cc(O)c1C(=O)OC(CCC)CCCCCCCc1cc(O)cc(O)c1		chebi:36054		reaxys	9106460;	;formula	C35H52O6
chebi:120678				7-hexyl-3-methyl-8-(4-phenyl-1-piperazinyl)purine-2,6-dione		410.513	CCCCCCN1C2=C(N=C1N3CCN(CC3)C4=CC=CC=C4)N(C(=O)NC2=O)C	InChI=1S/C22H30N6O2/c1-3-4-5-9-12-28-18-19(25(2)22(30)24-20(18)29)23-21(28)27-15-13-26(14-16-27)17-10-7-6-8-11-17/h6-8,10-11H,3-5,9,12-16H2,1-2H3,(H,24,29,30)	C22H30N6O2	JXYZGKDPFLRYBL-UHFFFAOYSA-N				lincs	LSM-32120;	;formula	C22H30N6O2
chebi:84473				1-alkyl-2-methyl-sn-glycerol		1-O-alkyl-2-O-methyl-sn-glycerol	C4H9O3R	105.11250	CO[C@@H](CO)CO[*]		chebi:52575		formula	C4H9O3R
chebi:5831				Hypaconitine		InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1	FIDOCHXHMJHKRW-VHQVDBNASA-N	Hypaconitine	C33H45NO10	COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@H]13)C4N(C)C2)[C@@H](O)[C@@H]6OC	615.712				cas	6900-87-4;	;kegg	C08688;	;knapsack	C00001644;	;formula	C33H45NO10
chebi:113264				4-(5-amino-4-phenyl-1-pyrazolyl)benzoic acid		InChI=1S/C16H13N3O2/c17-15-14(11-4-2-1-3-5-11)10-18-19(15)13-8-6-12(7-9-13)16(20)21/h1-10H,17H2,(H,20,21)	C16H13N3O2	C1=CC=C(C=C1)C2=C(N(N=C2)C3=CC=C(C=C3)C(=O)O)N	279.294	GMBHXFKGJRDYAD-UHFFFAOYSA-N				lincs	LSM-24675;	;formula	C16H13N3O2
chebi:103193				(2S,3S,4R)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenyl-1-azetidinecarboxamide		InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16+,17+/m1/s1	C18H16FN3O2	325.338	C1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2C#N)C(=O)NC3=CC(=CC=C3)F)CO	NDKYDEPQZPJKDZ-IKGGRYGDSA-N				lincs	LSM-14538;	;formula	C18H16FN3O2
chebi:59825				CMP-3-deoxy-alpha-D-manno-octulosonate(2-)		CMP-3-deoxy-D-manno-octulosonate dianion	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](O)CO	541.35730	C17H24N3O15P	YWWJKULNWGRYAS-XKKDATLGSA-L	InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/p-2/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1				metacyc	CMP-KDO;	;formula	C17H24N3O15P
chebi:132945				octadec-9(11)-enoate		9(11)-octadecenoate	9 or 11-octadecenoate		chebi:78049		
chebi:38980				4-benzoylpyrazole		O=C(c1ccccc1)c1cn[nH]c1	C10H8N2O	phenyl pyrazol-4-yl ketone	NPRXQXFTKCBAAY-UHFFFAOYSA-N	InChI=1S/C10H8N2O/c13-10(9-6-11-12-7-9)8-4-2-1-3-5-8/h1-7H,(H,11,12)	phenyl(1H-pyrazol-4-yl)methanone	172.18340		chebi:76224		beilstein	776872;	;formula	C10H8N2O
chebi:114340				4-[2-(2,6-dimethyl-1-piperidinyl)-2-oxoethyl]-1-methyl-5-pyrrolo[3,2-b]pyrrolecarboxylic acid ethyl ester		C19H27N3O3	345.437	AOZWUJUIOGRPFN-UHFFFAOYSA-N	InChI=1S/C19H27N3O3/c1-5-25-19(24)17-11-16-15(9-10-20(16)4)21(17)12-18(23)22-13(2)7-6-8-14(22)3/h9-11,13-14H,5-8,12H2,1-4H3	CCOC(=O)C1=CC2=C(N1CC(=O)N3C(CCCC3C)C)C=CN2C				lincs	LSM-25800;	;formula	C19H27N3O3
chebi:68747				chaetocin		FRHWGROZSGBGCM-VPFBHKSNSA-N	InChI=1S/C30H40N6O6S4/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)45-43-27)26-12-28-22(40)34(2)30(14-38,46-44-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h15-20,31-32,37-38H,3-14H2,1-2H3/t15?,16?,17?,18?,19-,20+,25+,26-,27-,28-,29-,30-/m1/s1	[H]OC([H])([H])[C@@]12SS[C@@]3(N(C1=O)[C@]1([H])N([H])C4C([H])C([H])C([H])C([H])C4[C@@]1(C3([H])[H])[C@@]13C4C([H])C([H])C([H])C([H])C4N([H])[C@]1([H])N1C(=O)[C@]4(SS[C@@]1(C(=O)N4C([H])([H])[H])C3([H])[H])C([H])([H])O[H])C(=O)N2C([H])([H])[H]	708.93500	C30H40N6O6S4				chemspider	141930;	;ctx	c6148;	;formula	C30H40N6O6S4
chebi:102970				N-[(2R,3R)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		C[C@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@H](CN(C)S(=O)(=O)C2=CC=CC=C2)OC	C23H33ClN2O4S	BNYRIOADMGPGIR-MSYCTHLASA-N	InChI=1S/C23H33ClN2O4S/c1-18(14-26(19(2)17-27)15-20-10-8-9-13-22(20)24)23(30-4)16-25(3)31(28,29)21-11-6-5-7-12-21/h5-13,18-19,23,27H,14-17H2,1-4H3/t18-,19+,23+/m1/s1	469.039		chebi:35358		lincs	LSM-14316;	;formula	C23H33ClN2O4S
chebi:121148				2-[1-[2-(diethylamino)-2-oxoethyl]-3-indolyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetamide		CCN(CC)C(=O)CN1C=C(C2=CC=CC=C21)C(=O)C(=O)NC3=CC4=C(C=C3)OCCO4	C24H25N3O5	ABBTYIZLBREAAO-UHFFFAOYSA-N	InChI=1S/C24H25N3O5/c1-3-26(4-2)22(28)15-27-14-18(17-7-5-6-8-19(17)27)23(29)24(30)25-16-9-10-20-21(13-16)32-12-11-31-20/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H,25,30)	435.473				lincs	LSM-32591;	;formula	C24H25N3O5
chebi:129323				(1R)-1'-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		CC(C)NC(=O)N1CC2(CN(C2)CC3=CC=C(C=C3)F)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC	466.549	InChI=1S/C26H31FN4O3/c1-16(2)28-25(33)31-15-26(13-30(14-26)11-17-4-6-18(27)7-5-17)23-20-9-8-19(34-3)10-21(20)29-24(23)22(31)12-32/h4-10,16,22,29,32H,11-15H2,1-3H3,(H,28,33)/t22-/m0/s1	FPDZONGDWBEUFP-QFIPXVFZSA-N	C26H31FN4O3				lincs	LSM-40874;	;formula	C26H31FN4O3
chebi:120664				3-(3,4-dimethylanilino)-1-thiophen-2-yl-1-propanone		IPSGMVQTYVHYFL-UHFFFAOYSA-N	CC1=C(C=C(C=C1)NCCC(=O)C2=CC=CS2)C	C15H17NOS	InChI=1S/C15H17NOS/c1-11-5-6-13(10-12(11)2)16-8-7-14(17)15-4-3-9-18-15/h3-6,9-10,16H,7-8H2,1-2H3	259.368				lincs	LSM-32106;	;formula	C15H17NOS
chebi:113154				N-(1-cyclopropylethylideneamino)-2-(1-pyrrolyl)benzamide		C16H17N3O	InChI=1S/C16H17N3O/c1-12(13-8-9-13)17-18-16(20)14-6-2-3-7-15(14)19-10-4-5-11-19/h2-7,10-11,13H,8-9H2,1H3,(H,18,20)	CC(=NNC(=O)C1=CC=CC=C1N2C=CC=C2)C3CC3	267.326	YXEVSBWBJAPPMZ-UHFFFAOYSA-N				lincs	LSM-24565;	;formula	C16H17N3O
chebi:102073				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		388.458	InChI=1S/C21H28N2O5/c1-27-16-7-2-4-14(10-16)12-22-20(25)11-17-8-9-18(19(13-24)28-17)23-21(26)15-5-3-6-15/h2,4,7-10,15,17-19,24H,3,5-6,11-13H2,1H3,(H,22,25)(H,23,26)/t17-,18-,19-/m1/s1	QDYPPDFKKOAHDR-GUDVDZBRSA-N	COC1=CC=CC(=C1)CNC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3CCC3	C21H28N2O5		chebi:51683		lincs	LSM-13433;	;formula	C21H28N2O5
chebi:36264		chebi:25368	chebi:6967		molybdate		[O-][Mo]([O-])(=O)=O	molybdate	InChI=1S/Mo.4O/q;;;2*-1	MEFBJEMVZONFCJ-UHFFFAOYSA-N	tetraoxidomolybdate(2-)	[MoO4](2-)	MOLYBDATE ION	159.93760	Molybdate	tetraoxidomolybdate(VI)	MoO4				pdbechem	MOO;	;kegg	C06232;	;gmelin	2155;	;formula	159.93760	MoO4;	;cas	14259-85-9;	;molbase	230
chebi:105680				5-amino-2-(diethylamino)-N-(2-methoxyphenyl)benzenesulfonamide		InChI=1S/C17H23N3O3S/c1-4-20(5-2)15-11-10-13(18)12-17(15)24(21,22)19-14-8-6-7-9-16(14)23-3/h6-12,19H,4-5,18H2,1-3H3	C17H23N3O3S	CCN(CC)C1=C(C=C(C=C1)N)S(=O)(=O)NC2=CC=CC=C2OC	VLPUMVGOTYHZSP-UHFFFAOYSA-N	349.450		chebi:35358		lincs	LSM-17043;	;formula	C17H23N3O3S
chebi:93248				(6R,7R)-7-[[2-(2-amino-4-thiazolyl)-2-(carboxymethoxyimino)-1-oxoethyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		C16H15N5O7S2	InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/t10-,14-/m1/s1	OKBVVJOGVLARMR-QMTHXVAHSA-N	453.452	C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O		chebi:23066		lincs	LSM-3590;	;formula	C16H15N5O7S2
chebi:39185				thiamethoxam		NWWZPOKUUAIXIW-UHFFFAOYSA-N	CN1COCN(Cc2cnc(Cl)s2)C1=N[N+]([O-])=O	C8H10ClN5O3S	TMX	3-((2-chloro-5-thiazolyl)methyl)tetrahydro-5-methyl-N-nitro-4H-1,3,5-oxadiazin-4-imine	291.71500	InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3	Thiamethoxam	3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine		chebi:84773		wikipedia	Thiamethoxam;	;beilstein	8555232;	;kegg	C18513;	;formula	C8H10ClN5O3S;	;pesticides	thiamethoxam;	;cas	153719-23-4;	;pmid	22461498	24700817	25825679	25884469	12075996	21681919	19481804	11695183	15716476	19459179	25655818	22489844	25528611	25132224	25348589	22404231	22065124	15716477	25529677	21870159	25626153	21713483	16652252	25710849;	;reaxys	8555232
chebi:125883				[(1S)-7-methoxy-2-(4-methylphenyl)sulfonyl-1'-(phenylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		InChI=1S/C29H31N3O4S/c1-20-8-11-23(12-9-20)37(34,35)32-19-29(17-31(18-29)15-21-6-4-3-5-7-21)27-24-13-10-22(36-2)14-25(24)30-28(27)26(32)16-33/h3-14,26,30,33H,15-19H2,1-2H3/t26-/m1/s1	JTFSEXKUFLVCKF-AREMUKBSSA-N	517.641	CC1=CC=C(C=C1)S(=O)(=O)N2CC3(CN(C3)CC4=CC=CC=C4)C5=C([C@H]2CO)NC6=C5C=CC(=C6)OC	C29H31N3O4S				lincs	LSM-37450;	;formula	C29H31N3O4S
chebi:62299				alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		(Gal)3 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	1324.39020	C57H99N2O32R	alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide		chebi:24121	chebi:36642		kegg	G10357;	;pmid	9076511;	;formula	C57H99N2O32R
chebi:66926				4-nitrobenzaldehyde		BXRFQSNOROATLV-UHFFFAOYSA-N	InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H	151.11950	[O-][N+](=O)c1ccc(C=O)cc1	4-nitrobenzaldehyde	p-nitrobenzaldehyde	C7H5NO3		chebi:22698		wikipedia	4-Nitrobenzaldehyde;	;formula	C7H5NO3;	;cas	555-16-8;	;pmid	19360727	22803669	1650428	19066862	22318956;	;metacyc	CPD-703;	;reaxys	386796
chebi:126441				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		InChI=1S/C27H35N7O5/c1-18-12-34(19(2)16-35)27(37)23-11-21(29-26(36)15-33-17-28-30-31-33)7-10-24(23)39-25(18)14-32(3)13-20-5-8-22(38-4)9-6-20/h5-11,17-19,25,35H,12-16H2,1-4H3,(H,29,36)/t18-,19+,25-/m1/s1	KOLIFEMIJDNSLG-HHJKRLRDSA-N	537.612	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO	C27H35N7O5				lincs	LSM-38005;	;formula	C27H35N7O5
chebi:96477				3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@@H]1CNC)[C@H](C)CO	440.536	JOFZJSROTWODFL-GCKMJXCFSA-N	InChI=1S/C24H32N4O4/c1-15-13-28(16(2)14-29)24(31)20-10-19(11-26-22(20)32-21(15)12-25-3)17-7-6-8-18(9-17)23(30)27(4)5/h6-11,15-16,21,25,29H,12-14H2,1-5H3/t15-,16+,21+/m0/s1	C24H32N4O4				lincs	LSM-7856;	;formula	C24H32N4O4
chebi:76297				beta-D-glucosyl-N-(dodecanoyl)sphingosine		beta-GlcCer (C12)	InChI=1S/C36H69NO8/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(28-44-36-35(43)34(42)33(41)31(27-38)45-36)37-32(40)26-24-22-20-17-12-10-8-6-4-2/h23,25,29-31,33-36,38-39,41-43H,3-22,24,26-28H2,1-2H3,(H,37,40)/b25-23+/t29-,30+,31+,33+,34-,35+,36+/m0/s1	C12 beta-GlcCer	C12-beta-glucosyl ceramide	IYCYEZLMOLRFAN-IUGLYQEMSA-N	1-O-beta-D-glucopyranosyl-N-(dodecanoyl)sphingosine	C36H69NO8	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC	N-[(2S,3S,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]dodecanamide	643.93500	beta-GlcCer (C12:0)		chebi:18368		pmid	24076636;	;formula	C36H69NO8
chebi:70357				Eriocasin C		C22H32O6	[H][C@@]12C[C@@H](CC[C@@]1([H])[C@]1(C)CC[C@H](O)[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)C2=O)C(=C)C=O	JZFWRUQOQHVXDM-UDTDVKRRSA-N	392.48590	19-acetoxy-3beta,6beta-dihydroxy-7,16-dioxo-ent-abieta-15(17)-ene	InChI=1S/C22H32O6/c1-12(10-23)14-5-6-16-15(9-14)18(26)19(27)20-21(16,3)8-7-17(25)22(20,4)11-28-13(2)24/h10,14-17,19-20,25,27H,1,5-9,11H2,2-4H3/t14-,15-,16-,17+,19-,20+,21+,22-/m1/s1				pmid	20949916;	;formula	C22H32O6
chebi:76953				17(R),18(S)-EETeTr		C20H30O3	(5Z,8Z,11Z,14Z,17R,18S)-17,18-epoxyeicosatetraenoic acid	InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12-/t18-,19+/m0/s1	17R,18S-EpETE	(5Z,8Z,11Z,14Z)-(17R,18S)-17,18-Epoxyicosa-5,8,11,14-tetraenoic acid	(17R,18S)-epoxy-(5Z,8Z,11Z,14Z)-icosatetraenoic acid	(17R,18S)-epoxy-(5Z,8Z,11Z,14Z)-eicosatetraenoic acid	GPQVVJQEBXAKBJ-VDTDYMMTSA-N	17R,18S-epoxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid	318.45040	(5Z,8Z,11Z,14Z,17R,18S)-17,18-epoxyicosatetraenoic acid	(5Z,8Z,11Z,14Z)-16-[(2R,3S)-3-ethyloxiran-2-yl]hexadeca-5,8,11,14-tetraenoic acid	CC[C@@H]1O[C@@H]1C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O		chebi:72853		kegg	C13843;	;hmdb	HMDB10212;	;reaxys	20599768;	;formula	C20H30O3;	;lipid_maps_instance	LMFA03000006
chebi:125073				LSM-36535		C1COCCC1C(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C=CC5=CC=CC=C5	C25H28N2O2	InChI=1S/C25H28N2O2/c28-25(21-12-14-29-15-13-21)27-16-22-24(23(17-27)26-22)20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h1-11,21-24,26H,12-17H2/t22-,23+,24?	388.503	ZHWQVPLYOVCZKY-VSGJHWFKSA-N				lincs	LSM-36535;	;formula	C25H28N2O2
chebi:70552				(-)-(4S,5S,8R,10R)-8,18-dihydroxy-12-oxo-abieta-9(11),13-dien-20-oic acid 18,20-lactone		CC(C)C1=C[C@]2(O)CC[C@H]3[C@]4(C)CCC[C@]3(C(=O)OC4)C2=CC1=O	8-hydroxy-19,20-epoxyabieta-9(11),13-diene-12,20-dione	InChI=1S/C20H26O4/c1-12(2)13-10-19(23)8-5-15-18(3)6-4-7-20(15,17(22)24-11-18)16(19)9-14(13)21/h9-10,12,15,23H,4-8,11H2,1-3H3/t15-,18+,19+,20+/m0/s1	330.41800	JSFRLZQSBVCOOF-YGWPLHOASA-N	C20H26O4		chebi:49193	chebi:36130		reaxys	21097473;	;formula	C20H26O4;	;pmid	20961093
chebi:98597				LSM-9976		C30H35FN2O3	ZIZYGTWNPVBARE-IEOSBIPESA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC(=CC=C4)F)[C@H](C)CO	490.610	InChI=1S/C30H35FN2O3/c1-21-16-33(22(2)19-34)30(35)28-14-7-6-13-27(28)26-12-5-4-10-24(26)20-36-29(21)18-32(3)17-23-9-8-11-25(31)15-23/h4-15,21-22,29,34H,16-20H2,1-3H3/t21-,22-,29-/m1/s1				lincs	LSM-9976;	;formula	C30H35FN2O3
chebi:86650				H b G AcO		CC=1C=CC(=C(C1)OC)OC(COC(C)=O)C(C2=CC=C(C=C2)OC(C)=O)OC(C)=O	C23H26O8	InChI=1S/C23H26O8/c1-14-6-11-20(21(12-14)27-5)31-22(13-28-15(2)24)23(30-17(4)26)18-7-9-19(10-8-18)29-16(3)25/h6-12,22-23H,13H2,1-5H3	430.16276779199995	FLMXETAPDQPBDR-UHFFFAOYSA-N		chebi:36054		formula	C23H26O8
chebi:69109				withalongolide D		(3beta,4beta,5beta,6beta,22R)-4,19,27-trihydroxy-3-methoxy-5,6:22,26-diepoxyergost-24-ene-1,26-dione	C29H42O8	InChI=1S/C29H42O8/c1-14-9-21(36-26(34)17(14)12-30)15(2)18-5-6-19-16-10-24-29(37-24)25(33)22(35-4)11-23(32)28(29,13-31)20(16)7-8-27(18,19)3/h15-16,18-22,24-25,30-31,33H,5-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,22-,24+,25-,27+,28-,29-/m0/s1	XGLFAAWROSMYJO-QAYSIJLNSA-N	518.63900	CO[C@H]1CC(=O)[C@]2(CO)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3C[C@H]3O[C@@]23[C@H]1O)[C@H](C)[C@H]1CC(C)=C(CO)C(=O)O1		chebi:15734	chebi:35681	chebi:32955	chebi:74716	chebi:18946		pmid	22098611;	;formula	C29H42O8;	;reaxys	22217713
chebi:66481				Sieboldine A(rel)		293.35810	C16H23NO4	InChI=1S/C16H23NO4/c1-10-7-11-9-13(19)16-5-3-14(21-16)17(20)6-2-4-15(11,16)12(18)8-10/h10-11,14,20H,2-9H2,1H3/t10-,11+,14+,15-,16+/m0/s1	[H][C@]12CC[C@@]3(O1)C(=O)C[C@@]1([H])C[C@H](C)CC(=O)[C@@]31CCCN2O	PKOSXQDNEYPWGG-KCGURWGYSA-N				chemspider	9997134;	;pmid	14535761;	;formula	C16H23NO4
chebi:50432				putrebactin		InChI=1S/C16H28N4O6/c21-13-5-7-16(24)20(26)12-4-2-10-18-14(22)6-8-15(23)19(25)11-3-1-9-17-13/h25-26H,1-12H2,(H,17,21)(H,18,22)	ON1CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC1=O	372.41688	C16H28N4O6	1,11-dihydroxy-1,6,11,16-tetraazacycloicosane-2,5,12,15-tetrone	ONQBBCUWASUJGE-UHFFFAOYSA-N		chebi:23445		pmid	18630910;	;formula	C16H28N4O6
chebi:128142				2-cyclopropyl-1-[(2S,3R)-2-(hydroxymethyl)-3-phenyl-6-(3-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-1-yl]ethanone		C1CC1CC(=O)N2[C@@H]([C@H](C23CN(C3)CC4=CN=CC=C4)C5=CC=CC=C5)CO	377.480	NXPTXPDCWOSEKH-IFMALSPDSA-N	InChI=1S/C23H27N3O2/c27-14-20-22(19-6-2-1-3-7-19)23(26(20)21(28)11-17-8-9-17)15-25(16-23)13-18-5-4-10-24-12-18/h1-7,10,12,17,20,22,27H,8-9,11,13-16H2/t20-,22-/m1/s1	C23H27N3O2				lincs	LSM-39697;	;formula	C23H27N3O2
chebi:17110		chebi:625	chebi:11256	chebi:19042		1-guanidino-1-deoxy-scyllo-inositol		NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	1-[(1s,2R,3S,4r,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]guanidine	Amidino-scyllo-inosamine	221.21122	1-guanidino-1-deoxy-scyllo-inositol	1-carbamimidamido-1-deoxy-scyllo-inositol	LXQDZCCPYLOHOJ-CDRYSYESSA-N	C7H15N3O5	1-Guanidino-1-deoxy-scyllo-inositol	1-carbamimidoylamino-1-deoxy-scyllo-inositol	InChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/t1-,2-,3+,4+,5-,6-				kegg	C04280;	;formula	C7H15N3O5
chebi:29153		chebi:13152	chebi:6283		Phe-tRNA(Phe)		C19H26NO11PR2(C5H8O6PR)n	L-Phenylalanyl-tRNA(Phe)	Phe-tRNA(Phe)		chebi:2651		kegg	C03511;	;formula	C19H26NO11PR2(C5H8O6PR)n
chebi:66624				NG-061		RVUBDWIQXQBPBE-DTQAZKPQSA-N	InChI=1S/C15H14N2O3/c1-20-14-10-12(18)7-8-13(14)16-17-15(19)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,17,19)/b16-13+	C15H14N2O3	270.28330	COC1=CC(=O)C=C\\C\\1=N/NC(=O)Cc1ccccc1	N'-[(1E)-2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene]-2-phenylacetohydrazide		chebi:50193	chebi:35363		reaxys	8326621;	;formula	C15H14N2O3;	;pmid	10348036	10348037	11045453
chebi:120231				2-[(2R,3S,6S)-3-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-chlorophenyl)methyl]acetamide		InChI=1S/C23H24ClN3O6/c24-15-3-1-14(2-4-15)11-25-22(29)10-17-6-7-18(21(12-28)33-17)27-23(30)26-16-5-8-19-20(9-16)32-13-31-19/h1-9,17-18,21,28H,10-13H2,(H,25,29)(H2,26,27,30)/t17-,18+,21+/m1/s1	BPRQWUDNJJKTKY-LQWHRVPQSA-N	C1OC2=C(O1)C=C(C=C2)NC(=O)N[C@H]3C=C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl	C23H24ClN3O6	473.907				lincs	LSM-31674;	;formula	C23H24ClN3O6
chebi:15492		chebi:20098	chebi:1649	chebi:11876	chebi:20178		3-oxopimeloyl-CoA		3-Ketopimelyl-CoA	InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t16-,21-,22-,23+,27-/m1/s1	C28H44N7O20P3S	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxy-3-oxohexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(O)=O	923.67142	KJXFOFKTZDJLMQ-UYRKPTJQSA-N	3-Oxopimeloyl-CoA		chebi:15489		um-bbd_compid	c0221;	;kegg	C06715;	;formula	C28H44N7O20P3S
chebi:119616				3-cyclohexyl-1-[[(4S,5R)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		571.705	C30H38FN3O5S	InChI=1S/C30H38FN3O5S/c1-21-18-34(22(2)20-35)40(37,38)29-15-14-24(13-12-23-8-7-9-25(31)16-23)17-27(29)39-28(21)19-33(3)30(36)32-26-10-5-4-6-11-26/h7-9,14-17,21-22,26,28,35H,4-6,10-11,18-20H2,1-3H3,(H,32,36)/t21-,22-,28-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC(=CC=C3)F)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	YAJYINBQFXCAPI-VPYPWEPUSA-N				lincs	LSM-31062;	;formula	C30H38FN3O5S
chebi:96370				N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C28H33N5O6S	InChI=1S/C28H33N5O6S/c1-19-14-33(20(2)17-34)28(35)23-12-21(10-11-22-8-6-7-9-24(22)38-5)13-29-27(23)39-25(19)15-32(4)40(36,37)26-16-31(3)18-30-26/h6-9,12-13,16,18-20,25,34H,14-15,17H2,1-5H3/t19-,20-,25-/m0/s1	567.659	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3OC)O[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@@H](C)CO	RZEXHRSKTOKTQU-RLSLOFABSA-N		chebi:51683		lincs	LSM-7749;	;formula	C28H33N5O6S
chebi:16952		chebi:20590	chebi:12138	chebi:2078		5-hydroxymethyldeoxycytidylic acid		C10H16N3O8P	2'-deoxy-5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate)	5-Hydroxymethyldeoxycytidylate	5-Hmdcyt	5-Hydroxymethyldeoxycytidylic acid	Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1	BTIWPBKNTZFNRI-XLPZGREQSA-N	InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1	337.22310	2'-Deoxy-5-hydroxymethylcytidine 5'-phosphate		chebi:36995		beilstein	47896;	;cas	13009-95-5;	;kegg	C03997;	;formula	C10H16N3O8P
chebi:80816				Dehydrocurdione		C15H22O2	234.33400	C[C@H]1CCC=C(C)CC(=O)C(CC1=O)=C(C)C	InChI=1S/C15H22O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,12H,5,7-9H2,1-4H3/b11-6-/t12-/m0/s1	ZYPUZCWWTYIGFV-DSDFTUOUSA-N				cas	38230-32-9;	;kegg	C16949;	;formula	C15H22O2
chebi:18234		chebi:12283	chebi:22363	chebi:10199		alpha,alpha'-trehalose 6-mycolate		CCCCCCCCCCCCCCC(C(O)CCCCCCC\\C=C\\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	DIYJLQPZULMTGY-HNBCZZSGSA-N	C44H82O13	819.11410	6-O-[(11E)-3-hydroxy-2-tetradecyloctadec-11-enoyl]-alpha-D-glucopyranosyl alpha-D-glucopyranoside	alpha,alpha'-trehalose 6-mycolate	alpha,alpha'-Trehalose 6-mycolate	InChI=1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(46)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(53)54-31-35-37(48)39(50)41(52)44(56-35)57-43-40(51)38(49)36(47)34(30-45)55-43/h13,15,32-41,43-52H,3-12,14,16-31H2,1-2H3/b15-13+/t32?,33?,34-,35-,36-,37-,38+,39+,40-,41-,43-,44-/m1/s1		chebi:60486		kegg	C04218;	;formula	C44H82O13;	;lipid_maps_instance	LMFA01160001
chebi:113083				1-(4-methoxyphenyl)-3-[3-(1-piperidinylsulfonyl)phenyl]thiourea		InChI=1S/C19H23N3O3S2/c1-25-17-10-8-15(9-11-17)20-19(26)21-16-6-5-7-18(14-16)27(23,24)22-12-3-2-4-13-22/h5-11,14H,2-4,12-13H2,1H3,(H2,20,21,26)	COC1=CC=C(C=C1)NC(=S)NC2=CC(=CC=C2)S(=O)(=O)N3CCCCC3	C19H23N3O3S2	405.537	KORBBBCIBHEEED-UHFFFAOYSA-N		chebi:35358		lincs	LSM-24493;	;formula	C19H23N3O3S2
chebi:69457				quercetin-3-O-alpha-D-arabinofuranoside		InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20-/m1/s1	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl alpha-D-arabinofuranoside	BDCDNTVZSILEOY-FWYGIPPASA-N	434.35030	OC[C@H]1O[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O	C20H18O11				reaxys	5669893;	;formula	C20H18O11;	;pmid	21875046	21818968	19639786
chebi:122198				1-(4-ethoxyphenyl)-5-[[2-methyl-4-(4-morpholinyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione		InChI=1S/C24H25N3O5/c1-3-32-20-8-6-18(7-9-20)27-23(29)21(22(28)25-24(27)30)15-17-4-5-19(14-16(17)2)26-10-12-31-13-11-26/h4-9,14-15H,3,10-13H2,1-2H3,(H,25,28,30)	CCOC1=CC=C(C=C1)N2C(=O)C(=CC3=C(C=C(C=C3)N4CCOCC4)C)C(=O)NC2=O	C24H25N3O5	NQZVDBLCAOLRGZ-UHFFFAOYSA-N	435.473				lincs	LSM-33641;	;formula	C24H25N3O5
chebi:96482				N-[[(4S,5S)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@H](C)CO	552.710	CFEPXBTYRQWTEY-YCRNBWNJSA-N	InChI=1S/C25H36N4O6S2/c1-18-13-29(19(2)16-30)36(31,32)24-11-10-21(20-8-6-5-7-9-20)12-22(24)35-23(18)14-28(4)37(33,34)25-15-27(3)17-26-25/h8,10-12,15,17-19,23,30H,5-7,9,13-14,16H2,1-4H3/t18-,19+,23+/m0/s1	C25H36N4O6S2		chebi:35618		lincs	LSM-7861;	;formula	C25H36N4O6S2
chebi:36426				1H-perimidine		c1cc2cccc3[nH]cnc(c1)c23	AAQTWLBJPNLKHT-UHFFFAOYSA-N	InChI=1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7H,(H,12,13)	1H-perimidine	perimidine	C11H8N2	168.19470		chebi:36430		cas	204-02-4;	;beilstein	129318;	;formula	C11H8N2
chebi:93917				1-(9-carbazolyl)-3-(8-quinolinyloxy)-2-propanol		InChI=1S/C24H20N2O2/c27-18(16-28-23-13-5-7-17-8-6-14-25-24(17)23)15-26-21-11-3-1-9-19(21)20-10-2-4-12-22(20)26/h1-14,18,27H,15-16H2	368.429	IHTNCHFQXFIPGF-UHFFFAOYSA-N	C1=CC=C2C(=C1)C3=CC=CC=C3N2CC(COC4=CC=CC5=C4N=CC=C5)O	C24H20N2O2				lincs	LSM-4495;	;formula	C24H20N2O2
chebi:112665				N-[5-[2-(2,4-dichloroanilino)-4-thiazolyl]-4-methyl-2-thiazolyl]-4-pentenamide		439.385	InChI=1S/C18H16Cl2N4OS2/c1-3-4-5-15(25)24-18-21-10(2)16(27-18)14-9-26-17(23-14)22-13-7-6-11(19)8-12(13)20/h3,6-9H,1,4-5H2,2H3,(H,22,23)(H,21,24,25)	CC1=C(SC(=N1)NC(=O)CCC=C)C2=CSC(=N2)NC3=C(C=C(C=C3)Cl)Cl	C18H16Cl2N4OS2	XFWWFORAGHXJTI-UHFFFAOYSA-N				lincs	LSM-24075;	;formula	C18H16Cl2N4OS2
chebi:118870				2-[(2R,5S,6R)-5-(ethylsulfonylamino)-6-(hydroxymethyl)-2-oxanyl]-N-[(4-fluorophenyl)methyl]acetamide		CCS(=O)(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CC(=O)NCC2=CC=C(C=C2)F	InChI=1S/C17H25FN2O5S/c1-2-26(23,24)20-15-8-7-14(25-16(15)11-21)9-17(22)19-10-12-3-5-13(18)6-4-12/h3-6,14-16,20-21H,2,7-11H2,1H3,(H,19,22)/t14-,15+,16+/m1/s1	388.456	C17H25FN2O5S	AXKSOFKOICMKIG-PMPSAXMXSA-N				lincs	LSM-30319;	;formula	C17H25FN2O5S
chebi:123848				N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3CC3)[C@@H](C)CO	C26H42N4O4	474.637	WWPXFQLEPFTEHY-JXQFQVJHSA-N	InChI=1S/C26H42N4O4/c1-18-14-30(19(2)17-31)26(33)22-13-21(27-25(32)7-6-12-28(3)4)10-11-23(22)34-24(18)16-29(5)15-20-8-9-20/h10-11,13,18-20,24,31H,6-9,12,14-17H2,1-5H3,(H,27,32)/t18-,19-,24-/m0/s1				lincs	LSM-35290;	;formula	C26H42N4O4
chebi:71640				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp		alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose	Neu5Acalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal	982.88480	SWAWMHSLSQQQDS-MHUKQXSYSA-N	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	Neu5Aca2-3Galb1-4(Fuca1-3)GlcNAcb1-3Galb	InChI=1S/C37H62N2O28/c1-9-19(48)23(52)24(53)34(59-9)64-29-18(39-11(3)45)33(65-30-21(50)14(6-41)60-32(56)25(30)54)62-16(8-43)27(29)63-35-26(55)31(22(51)15(7-42)61-35)67-37(36(57)58)4-12(46)17(38-10(2)44)28(66-37)20(49)13(47)5-40/h9,12-35,40-43,46-56H,4-8H2,1-3H3,(H,38,44)(H,39,45)(H,57,58)/t9-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24-,25+,26+,27+,28+,29+,30-,31-,32+,33-,34-,35-,37-/m0/s1	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	C37H62N2O28				pmid	19443021	25568069;	;formula	C37H62N2O28
chebi:68135				hydramacrophyllol B		C15H12O5	(3S)-7-hydroxy-3-((R)-hydroxy(4-hydroxyphenyl)methyl)-isobenzofuran-1(3H)-one	InChI=1S/C15H12O5/c16-9-6-4-8(5-7-9)13(18)14-10-2-1-3-11(17)12(10)15(19)20-14/h1-7,13-14,16-18H/t13-,14+/m1/s1	FADYYEHFGLVECU-KGLIPLIRSA-N	O[C@@H]([C@H]1OC(=O)c2c1cccc2O)c1ccc(O)cc1	(3S)-7-hydroxy-3-[(R)-hydroxy(4-hydroxyphenyl)methyl]-2-benzofuran-1(3H)-one	272.25280		chebi:37581	chebi:35681		cas	157598-01-1;	;pmid	21650157;	;formula	C15H12O5;	;reaxys	6959572
chebi:104174				1-[(2-methylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine		C20H23F3N2	NTJSXLFPKFFCFG-UHFFFAOYSA-N	InChI=1S/C20H23F3N2/c1-16-6-2-3-7-17(16)14-24-10-12-25(13-11-24)15-18-8-4-5-9-19(18)20(21,22)23/h2-9H,10-15H2,1H3	348.406	CC1=CC=CC=C1CN2CCN(CC2)CC3=CC=CC=C3C(F)(F)F				lincs	LSM-15538;	;formula	C20H23F3N2
chebi:59601				patent blue V		DHAHKSQXIXFZJB-UHFFFAOYSA-O	N-(4-{[4-(diethylamino)phenyl](5-hydroxy-2,4-disulfophenyl)methylene}cyclohexa-2,5-dien-1-ylidene)-N-ethylethanaminium	CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1cc(O)c(cc1S(O)(=O)=O)S(O)(=O)=O	InChI=1S/C27H32N2O7S2/c1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33/h9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36)/p+1	C27H33N2O7S2	561.69000				pmid	19804438;	;formula	C27H33N2O7S2
chebi:112821				N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(5-methyl-3-isoxazolyl)-N'-phenylpentanediamide		InChI=1S/C23H30N4O4/c1-17-15-20(26-31-17)25-21(28)13-8-14-23(30)27(19-11-6-3-7-12-19)16-22(29)24-18-9-4-2-5-10-18/h3,6-7,11-12,15,18H,2,4-5,8-10,13-14,16H2,1H3,(H,24,29)(H,25,26,28)	C23H30N4O4	POBXOYYHICNQJV-UHFFFAOYSA-N	CC1=CC(=NO1)NC(=O)CCCC(=O)N(CC(=O)NC2CCCCC2)C3=CC=CC=C3	426.510				lincs	LSM-24231;	;formula	C23H30N4O4
chebi:50466				cis-2-decenoic acid		cis-dec-2-enoic acid	C10:1, n-8 cis	(Z)-dec-2-enoic acid	170.24872	(Z)-2-Decensaeure	WXBXVVIUZANZAU-HJWRWDBZSA-N	InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8-	(2Z)-dec-2-enoic acid	2-cis-decenoic acid	10:1, n-8 cis	(Z)-2-decenoic acid	CCCCCCC\\C=C/C(O)=O	C10H18O2		chebi:50465		beilstein	1721990;	;pmid	19074399;	;formula	C10H18O2;	;reaxys	1721990
chebi:63816				4-acetamidosalicylic acid		Acide 4-acetaminosalicylique	N-Acetyl-4-aminosalicyclic acid	4-(Acetylamino)-2-hydroxybenzoic acid	4-acetamido-2-hydroxybenzoic acid	195.17210	C9H9NO4	4-Azetaminosalizylsaeure	p-Acetamidosalicylic acid	CC(=O)Nc1ccc(C(O)=O)c(O)c1	InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14)	N-Acetyl-p-aminosalicylic acid	YBTVSGCNBZPRBD-UHFFFAOYSA-N		chebi:48470	chebi:25389		cas	50-86-2;	;beilstein	395899;	;reaxys	395899;	;formula	C9H9NO4
chebi:132930				RH-24580		C12H13Cl2NO2	C=1(C=C(C=C(C1)Cl)C(=O)NC(C(C)=O)(C)C)Cl	IOSJQUCGMMIFFY-UHFFFAOYSA-N	N-(1,1-dimethylacetonyl)-3,5-dichlorobenzamide	benzamide, 3,5-dichloro-N-(1,1-dimethyl-2-oxopropyl)-	InChI=1S/C12H13Cl2NO2/c1-7(16)12(2,3)15-11(17)8-4-9(13)6-10(14)5-8/h4-6H,1-3H3,(H,15,17)	3,5-dichloro-N-(1,1-dimethyl-2-oxopropyl)benzamide	274.143	3,5-dichloro-N-(2-methyl-3-oxobutan-2-yl)benzamide		chebi:51867	chebi:23697	chebi:22702		cas	29918-41-0;	;chemspider	2283620;	;reaxys	2333302;	;formula	C12H13Cl2NO2
chebi:43374				N-\{[4-(4-phenylpiperidin-1-yl)phenyl]sulfonyl\}glycine		InChI=1S/C19H22N2O4S/c22-19(23)14-20-26(24,25)18-8-6-17(7-9-18)21-12-10-16(11-13-21)15-4-2-1-3-5-15/h1-9,16,20H,10-14H2,(H,22,23)	374.45506	[H]OC(=O)C([H])([H])N([H])S(=O)(=O)c1c([H])c([H])c(c([H])c1[H])N1C([H])([H])C([H])([H])C([H])(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H]	C19H22N2O4S	[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID	GNSLACGSDSJAIQ-UHFFFAOYSA-N	N-{[4-(4-phenylpiperidin-1-yl)phenyl]sulfonyl}glycine		chebi:35358		pdbechem	IN7;	;formula	C19H22N2O4S
chebi:83326				tedizolid phosphate		[(5R)-3-{3-fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl dihydrogen phosphate	Tedizolid phosphate	Torezolid phosphate	TR-701	QCGUSIANLFXSGE-GFCCVEGCSA-N	450.318	InChI=1S/C17H16FN6O6P/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(30-17(24)25)9-29-31(26,27)28/h2-7,12H,8-9H2,1H3,(H2,26,27,28)/t12-/m1/s1	TR-701 FA	C17H16FN6O6P	C1=C(C=CC(=C1F)C2=CN=C(C=C2)C=3N=NN(N3)C)N4C(O[C@H](C4)COP(O)(=O)O)=O	Sivextro		chebi:23003	chebi:7794		wikipedia	Tedizolid;	;cas	856867-55-5;	;kegg	D09686;	;reaxys	12031391;	;formula	C17H16FN6O6P
chebi:117516				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		441.478	InChI=1S/C23H27N3O6/c1-30-13-22(29)26-14-5-6-19-17(8-14)18-9-16(31-20(12-27)23(18)32-19)10-21(28)25-11-15-4-2-3-7-24-15/h2-8,16,18,20,23,27H,9-13H2,1H3,(H,25,28)(H,26,29)/t16-,18+,20-,23-/m0/s1	C23H27N3O6	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=N4	CLWRRFDHWRUPJJ-IRLNJFMJSA-N				lincs	LSM-28965;	;formula	C23H27N3O6
chebi:123769				3-cyclohexyl-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		MOXJBOSJTSRSCY-YYDVJCTNSA-N	C27H43N5O5	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	517.662	InChI=1S/C27H43N5O5/c1-17(2)28-26(35)30-22-13-9-12-21-24(22)37-23(18(3)14-32(25(21)34)19(4)16-33)15-31(5)27(36)29-20-10-7-6-8-11-20/h9,12-13,17-20,23,33H,6-8,10-11,14-16H2,1-5H3,(H,29,36)(H2,28,30,35)/t18-,19+,23-/m0/s1		chebi:35618		lincs	LSM-35211;	;formula	C27H43N5O5
chebi:48925				Phytophthora mating hormone alpha1		(3R,7R,11R,15R)-1,11,16-trihydroxy-3,7,11,15-tetramethylhexadecan-4-one	KVWYIWRSDKQRFM-SOAMZJECSA-N	C[C@@H](CO)CCC[C@](C)(O)CCC[C@@H](C)CCC(=O)[C@H](C)CCO	344.52920	InChI=1S/C20H40O4/c1-16(9-10-19(23)18(3)11-14-21)7-5-12-20(4,24)13-6-8-17(2)15-22/h16-18,21-22,24H,5-15H2,1-4H3/t16-,17-,18-,20-/m1/s1	C20H40O4		chebi:48936		formula	C20H40O4
chebi:41453				(2R)-5-methyl-2-\{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl\}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid		SFVACKBZMIZHCK-ZWNOBZJWSA-N	5-METHYL-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL]-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID	340.41992	[H]OC(=O)C1=C(C([H])([H])[H])C([H])([H])S[C@@]([H])(N1[H])[C@]([H])(N([H])C(=O)C([H])([H])c1sc([H])c([H])c1[H])C([H])=O	InChI=1S/C14H16N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13,16H,5,7H2,1H3,(H,15,18)(H,19,20)/t10-,13-/m1/s1	(2R)-5-methyl-2-{(1R)-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid	C14H16N2O4S2		chebi:46978		pdbechem	CED;	;formula	C14H16N2O4S2
chebi:85343				2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose		CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCC)[C@H](OS(O)(=O)=O)[C@@H](O)[C@@H]1O	1460.15400	DFRNWNHASOQNJG-ORLFPALOSA-N	C82H154O18S	6-O-octadecanoyl-2-O-sulfo-alpha-D-glucopyranosyl 2-O-hexadecanoyl-3,6-di-O-octadecanoyl-alpha-D-glucopyranoside	InChI=1S/C82H154O18S/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-71(83)93-67-69-75(87)77(89)79(100-101(90,91)92)81(95-69)99-82-80(98-74(86)66-62-58-54-50-45-39-32-28-24-20-16-12-8-4)78(97-73(85)65-61-57-53-49-46-42-38-35-31-27-23-19-15-11-7-3)76(88)70(96-82)68-94-72(84)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h69-70,75-82,87-89H,5-68H2,1-4H3,(H,90,91,92)/t69-,70-,75-,76-,77+,78+,79-,80-,81-,82-/m1/s1		chebi:60117	chebi:26829		pmid	22194604;	;formula	C82H154O18S
chebi:6818				Methantheline bromide		Banthine (TN)	Methantheline bromide	C21H26NO3.Br	Gastron				cas	53-46-3;	;kegg	D00721;	;formula	C21H26NO3.Br
chebi:66352				vedelianin		OYMAGMAEFPAAGU-HKYLTJPLSA-N	InChI=1S/C29H36O6/c1-16(2)6-9-20-21(30)11-18(12-22(20)31)8-7-17-10-19-14-25-28(3,4)27(34)24(33)15-29(25,5)35-26(19)23(32)13-17/h6-8,10-13,24-25,27,30-34H,9,14-15H2,1-5H3/b8-7+/t24-,25-,27-,29-/m1/s1	C29H36O6	480.59250	2alpha,3alpha-dihydroxy-7-(6'-isoprenyl-5',7'-dihydroxystyryl)1,1-dimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthene	(2S,3R,4aR,9aR)-7-{(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]ethenyl}-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthene-2,3,5-triol	(+)-vedelianin	[H][C@]12Cc3cc(\\C=C\\c4cc(O)c(CC=C(C)C)c(O)c4)cc(O)c3O[C@]1(C)C[C@@H](O)[C@@H](O)C2(C)C		chebi:37407		pmid	17326683	22053119;	;formula	C29H36O6;	;reaxys	5461088
chebi:63907				5-methyltetrahydrofolyl polyglutamate macromolecule		5-methyltetrahydrofolyl polyglutamate	717.68380	C30H39N9O12				formula	C30H39N9O12
chebi:17611		chebi:1542	chebi:20069	chebi:11832		3-hydroxycyclohexanone		TWEVQGUWCLBRMJ-UHFFFAOYSA-N	3-hydroxycyclohexan-1-one	114.14240	3-Hydroxycyclohexanone	C6H10O2	OC1CCCC(=O)C1	InChI=1S/C6H10O2/c7-5-2-1-3-6(8)4-5/h5,7H,1-4H2		chebi:24693		kegg	C03228;	;formula	C6H10O2
chebi:96568				3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		477.558	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)N=N2)[C@@H](C)CO	C22H35N7O5	InChI=1S/C22H35N7O5/c1-14-9-29(15(2)12-30)20(31)7-6-8-28-10-18(24-26-28)13-33-19(14)11-27(5)22(32)23-21-16(3)25-34-17(21)4/h10,14-15,19,30H,6-9,11-13H2,1-5H3,(H,23,32)/t14-,15+,19-/m1/s1	ZMFVFBQYBHAIKE-ZRGWGRIASA-N		chebi:24995		lincs	LSM-7947;	;formula	C22H35N7O5
chebi:95159				7-[3-(4-fluorophenyl)-1-propan-2-yl-2-indolyl]-3,5-dihydroxy-6-heptenoic acid		FJLGEFLZQAZZCD-UHFFFAOYSA-N	InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)	411.467	CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F	C24H26FNO4				lincs	LSM-6433;	;formula	C24H26FNO4
chebi:127723				cyclobutyl-[(1S)-1'-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		C29H41N3O3	479.655	DTSBKGAELJULKZ-RUZDIDTESA-N	InChI=1S/C29H41N3O3/c1-30-24-16-22(35-2)10-11-23(24)26-27(30)25(18-33)32(28(34)21-8-5-9-21)19-29(26)12-14-31(15-13-29)17-20-6-3-4-7-20/h10-11,16,20-21,25,33H,3-9,12-15,17-19H2,1-2H3/t25-/m1/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)CC5CCCC5)C(=O)C6CCC6)CO				lincs	LSM-39280;	;formula	C29H41N3O3
chebi:128435				1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		554.660	C28H34N4O6S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO	MYLZFEJTJGFFCG-LZJCXSABSA-N	InChI=1S/C28H34N4O6S/c1-18-15-32(19(2)17-33)27(34)23-14-21(30-39(4,36)37)12-13-25(23)38-26(18)16-31(3)28(35)29-24-11-7-9-20-8-5-6-10-22(20)24/h5-14,18-19,26,30,33H,15-17H2,1-4H3,(H,29,35)/t18-,19-,26+/m0/s1				lincs	LSM-39990;	;formula	C28H34N4O6S
chebi:28837		chebi:44501	chebi:3373	chebi:25648		octanoic acid		Caprylic acid	144.21140	n-octylic acid	n-octanoic acid	Octansaeure	acido octanoico	Kaprylsaeure	CH3-[CH2]6-COOH	OCTANOIC ACID (CAPRYLIC ACID)	n-caprylic acid	C8:0	CCCCCCCC(O)=O	8:0	1-heptanecarboxylic acid	Acidum octanocium	acide octanoique	InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)	Acido octanoico	C8H16O2	acidum octanoicum	Acide octanoique	octoic acid	Octylic acid	n-octoic acid	WWZKQHOCKIZLMA-UHFFFAOYSA-N	octanoic acid	Octanoic acid		chebi:39418	chebi:59554		wikipedia	Caprylic_acid;	;pdbechem	OCA;	;kegg	C06423	D05220;	;formula	C8H16O2;	;lipid_maps_instance	LMFA01010008;	;cas	124-07-2;	;metacyc	CPD-195;	;knapsack	C00001231;	;pmid	16872526	16162522	19096058;	;beilstein	1747180;	;hmdb	HMDB00482;	;gmelin	142966;	;drugbank	DB04519;	;reaxys	1747180
chebi:116727				2-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)thio]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide		CQEQGGXCAPZJAB-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=C(C(=O)N=C(N2)SCC(=O)NC3=NN=C(S3)C(F)(F)F)C#N	438.410	InChI=1S/C16H9F3N6O2S2/c17-16(18,19)13-24-25-15(29-13)21-10(26)7-28-14-22-11(8-4-2-1-3-5-8)9(6-20)12(27)23-14/h1-5H,7H2,(H,21,25,26)(H,22,23,27)	C16H9F3N6O2S2				lincs	LSM-28180;	;formula	C16H9F3N6O2S2
chebi:115089				1-(2-chloro-10-phenothiazinyl)-2-[(1-methyl-5-tetrazolyl)thio]ethanone		389.885	C16H12ClN5OS2	CN1C(=NN=N1)SCC(=O)N2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl	HJCBMYWBOPHAGQ-UHFFFAOYSA-N	InChI=1S/C16H12ClN5OS2/c1-21-16(18-19-20-21)24-9-15(23)22-11-4-2-3-5-13(11)25-14-7-6-10(17)8-12(14)22/h2-8H,9H2,1H3				lincs	LSM-26550;	;formula	C16H12ClN5OS2
chebi:4667				valproate semisodium		sodium divalproate	valproate semisodique	valproato semisodico	InChI=1S/2C8H16O2.Na/c2*1-3-5-7(6-4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+1/p-1	[Na+].CCCC(CCC)C(O)=O.CCCC(CCC)C([O-])=O	MSRILKIQRXUYCT-UHFFFAOYSA-M	sodium 2-propylpentanoate--2-propylpentanoic acid (1:1)	sodium hydrogen divalproate	310.40470	C16H31NaO4	sodium hydrogen bis(2-propylpentanoate)	semisodium valproate	valproatum seminatricum	divalproex sodium	sodium hydrogen bis(2-propylvalerate)	valproate semisodium				cas	76584-70-8;	;drugbank	DB00510;	;kegg	D00304;	;beilstein	8462424;	;formula	C16H31NaO4
chebi:95883				1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea		C28H37N7O5	WYPGSQIBOYUSAK-BPYKYCOYSA-N	551.638	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)N=N2)[C@H](C)CO	InChI=1S/C28H37N7O5/c1-20-15-35(21(2)18-36)27(37)11-7-13-34-16-23(31-32-34)19-39-25(20)17-33(3)28(38)30-22-8-6-9-24(14-22)40-26-10-4-5-12-29-26/h4-6,8-10,12,14,16,20-21,25,36H,7,11,13,15,17-19H2,1-3H3,(H,30,38)/t20-,21+,25+/m0/s1		chebi:24995		lincs	LSM-7262;	;formula	C28H37N7O5
chebi:79221				3-sulfinopropionyl-CoA		3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(3-sulfinopropanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)	InChI=1S/C24H40N7O19P3S2/c1-24(2,19(35)22(36)27-5-3-14(32)26-6-7-54-15(33)4-8-55(44)45)10-47-53(42,43)50-52(40,41)46-9-13-18(49-51(37,38)39)17(34)23(48-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,3-10H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H,44,45)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCS(O)=O	887.66100	3-sulfinopropionyl-coenzyme A	C24H40N7O19P3S2	3-sulfinopropanoyl-coenzyme A	NQBUSKKVOLGOGY-IEXPHMLFSA-N	3-sulfinopropanoyl-CoA		chebi:17984		pmid	19001372	21515777;	;formula	C24H40N7O19P3S2
chebi:79330				hbas#10		8R-(3'R-hydroxy-5'R-O-(4-hydroxybenzoyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-nonanoic acid	(8R)-8-{[3,6-dideoxy-4-O-(4-hydroxybenzoyl)-alpha-L-arabino-hexopyranosyl]oxy}nonanoic acid	424.48470	C22H32O8	QPIALCPOHJUWED-PVIPAOTJSA-N	C[C@H](CCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1ccc(O)cc1	InChI=1S/C22H32O8/c1-14(7-5-3-4-6-8-20(25)26)28-22-18(24)13-19(15(2)29-22)30-21(27)16-9-11-17(23)12-10-16/h9-12,14-15,18-19,22-24H,3-8,13H2,1-2H3,(H,25,26)/t14-,15+,18-,19-,22-/m1/s1		chebi:79320	chebi:25384		cas	1355683-67-8;	;smid	hbas%2310;	;reaxys	22233442;	;formula	C22H32O8;	;pmid	22239548
chebi:35700				cis-cinnamate		(2Z)-3-phenylprop-2-enoate	WBYWAXJHAXSJNI-SREVYHEPSA-M	[O-]C(=O)\\C=C/c1ccccc1	(2Z)-3-phenylacrylate	InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6-	147.15068	C9H7O2		chebi:23248		formula	C9H7O2
chebi:97930				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-1,2-oxazole-3-carboxamide		JSRBXIHVEPNVJQ-PJSUUKDQSA-N	430.498	C22H30N4O5	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C22H30N4O5/c1-13-10-23-14(2)12-30-19-7-6-16(24-21(27)18-8-15(3)31-25-18)9-17(19)22(28)26(4)11-20(13)29-5/h6-9,13-14,20,23H,10-12H2,1-5H3,(H,24,27)/t13-,14-,20+/m0/s1		chebi:24995		lincs	LSM-9309;	;formula	C22H30N4O5
chebi:123625				8-[1-(1,3-benzodioxol-5-yl)-3-(1-piperidinyl)propyl]-5,7-dimethoxy-4-pentyl-1-benzopyran-2-one		521.646	QVXVWLQXQKIEKW-UHFFFAOYSA-N	InChI=1S/C31H39NO6/c1-4-5-7-10-22-18-28(33)38-31-29(22)26(34-2)19-27(35-3)30(31)23(13-16-32-14-8-6-9-15-32)21-11-12-24-25(17-21)37-20-36-24/h11-12,17-19,23H,4-10,13-16,20H2,1-3H3	CCCCCC1=CC(=O)OC2=C1C(=CC(=C2C(CCN3CCCCC3)C4=CC5=C(C=C4)OCO5)OC)OC	C31H39NO6				lincs	LSM-35067;	;formula	C31H39NO6
chebi:128172				(6S,7S,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-2-one		JEIGSWUEAJXIOX-DXIQSLLYSA-N	CCC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C	C22H28N2O3	InChI=1S/C22H28N2O3/c1-4-20(26)23-12-18-22(19(14-25)24(18)21(27)13-23)17-10-8-16(9-11-17)7-5-6-15(2)3/h8-11,15,18-19,22,25H,4,6,12-14H2,1-3H3/t18-,19+,22+/m1/s1	368.470				lincs	LSM-39727;	;formula	C22H28N2O3
chebi:127674				(6S,7S,8S)-N-cyclohexyl-8-(hydroxymethyl)-2-oxo-7-(4-pyridin-4-ylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C1CCC(CC1)NC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=NC=C5	InChI=1S/C25H30N4O3/c30-16-22-24(19-8-6-17(7-9-19)18-10-12-26-13-11-18)21-14-28(15-23(31)29(21)22)25(32)27-20-4-2-1-3-5-20/h6-13,20-22,24,30H,1-5,14-16H2,(H,27,32)/t21-,22-,24+/m1/s1	434.532	C25H30N4O3	UNAUWIBTTZCXBK-AKFKNWHVSA-N				lincs	LSM-39231;	;formula	C25H30N4O3
chebi:27559		chebi:26193	chebi:8313		polyoxin B		polyoxin B	Polyoxin B	C17H25N5O13	507.407	YFZNSPMAOIVQRP-KHZLDBTCSA-N	NC(C(O)C(O)COC(N)=O)C(=O)NC([C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(CO)c(=O)[nH]c1=O)C(O)=O	InChI=1S/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,23-27H,2-3,18H2,(H2,19,32)(H,20,29)(H,30,31)(H,21,28,33)/t5?,6?,7?,8?,9-,10+,11+,14+/m0/s1		chebi:26194		cas	19396-06-6;	;kegg	C06692;	;formula	C17H25N5O13
chebi:31468		chebi:565356		deslanoside		deslanosido	3-[(O-beta-D-glucopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-3beta,5beta,12beta-card-20(22)-enolide	desacetyllanatoside C	(3beta,5beta,12beta)-3-{[beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide	943.07910	3beta-{[beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12beta,14-dihydroxy-5beta-card-20(22)-enolide	InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1	deslanosidum	deslanoside	[H][C@@]1(C[C@H](O)[C@]([H])(O[C@H]2C[C@H](O)[C@]([H])(O[C@H]3C[C@H](O)[C@]([H])(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1	OBATZBGFDSVCJD-LALPQLPRSA-N	C47H74O19	deacetyllanatoside C	glucodigoxin		chebi:38092		wikipedia	Deslanoside;	;beilstein	78187;	;kegg	D01240;	;formula	943.07910	C47H74O19;	;cas	17598-65-1;	;drugbank	DB01078;	;pmid	241837	7182446	13594846
chebi:105510				4-(3-bromophenyl)-2-(4-bromophenyl)-7-methylpyrazolo[3,4-d]pyridazine		CC1=NN=C(C2=CN(N=C12)C3=CC=C(C=C3)Br)C4=CC(=CC=C4)Br	444.122	InChI=1S/C18H12Br2N4/c1-11-17-16(10-24(23-17)15-7-5-13(19)6-8-15)18(22-21-11)12-3-2-4-14(20)9-12/h2-10H,1H3	SRFXJTJKQWBUMX-UHFFFAOYSA-N	C18H12Br2N4				lincs	LSM-16873;	;formula	C18H12Br2N4
chebi:106580				N-[(4S,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C28H38N4O5	510.626	InChI=1S/C28H38N4O5/c1-19-15-32(26(33)17-30(3)4)20(2)18-37-24-13-12-22(29-27(34)21-10-8-7-9-11-21)14-23(24)28(35)31(5)16-25(19)36-6/h7-14,19-20,25H,15-18H2,1-6H3,(H,29,34)/t19-,20+,25-/m1/s1	OXVANDDYVOZFBN-OHUGHZGNSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C		chebi:24995		lincs	LSM-17938;	;formula	C28H38N4O5
chebi:83691				(S)-sertaconazole nitrate		1-[(2S)-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole nitrate	InChI=1S/C20H15Cl3N2OS.HNO3/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22;2-1(3)4/h1-8,11-12,19H,9-10H2;(H,2,3,4)/t19-;/m1./s1	O[N+]([O-])=O.Clc1ccc([C@@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1	C20H16Cl3N3O4S	HAAITRDZHUANGT-FSRHSHDFSA-N	500.78300				formula	C20H16Cl3N3O4S
chebi:4024				cyclopentolate		InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3	2-(dimethylamino)ethyl (1-hydroxycyclopentyl)(phenyl)acetate	alpha-(1-hydroxycyclopentyl)benzeneacetic acid 2-(dimethylamino)ethyl ester	(+-)-cyclopentolate	Cyclopentolate	beta-dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetate	beta-(dimethylamino)ethyl (1-hydroxycyclopentyl)phenylacetate	ciclopentolato	2-(dimethylamino)ethyl 1-hydroxy-alpha-phenylcyclopentaneacetate	SKYSRIRYMSLOIN-UHFFFAOYSA-N	2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate	1-hydroxy-alpha-phenylcyclopentaneacetic acid 2-(dimethylamino)ethyl ester	291.38530	2-phenyl-2-(1-hydroxycyclopentyl)ethanoic acid beta-(dimethylamino)ethyl ester	cyclopentolatum	CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1	cyclopentolate	C17H25NO3		chebi:33308	chebi:26878		wikipedia	Cyclopentolate;	;beilstein	2147087;	;lincs	LSM-1800;	;kegg	C06932	D07759;	;hmdb	HMDB15114;	;formula	C17H25NO3;	;patent	US2554511;	;cas	512-15-2;	;drugbank	DB00979;	;reaxys	2147087
chebi:63257				3,8-dioxooct-5-enoyl-CoA(4-)		[H]C(=O)CC([H])=C([H])CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	XYGQIZWAZKPGNV-CECATXLMSA-J	3-oxo-5,6-dehydrosuberyl-CoA semialdehyde(4-)	InChI=1S/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-4/t18-,22-,23-,24+,28-/m1/s1	3-oxo-5,6-dehydrosuberyl-CoA semialdehyde	C29H40N7O19P3S	915.65000	3,8-dioxooct-5-enoyl-CoA tetraanion	3-oxo-5,6-dehydrosuberyl-CoA semialdehyde tetraanion		chebi:58342		formula	C29H40N7O19P3S
chebi:4706				doxacurium		(1R,2S;1S,2R)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium, succinate (2:1), mixture with (+-)-(1R*,2S*;1R*,2S*)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium, succinate (2:1)	C56H78N2O16	Doxacurium		chebi:35267		kegg	C07549;	;formula	C56H78N2O16
chebi:115312				1-(3,5-dimethyl-4-isoxazolyl)-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C26H39N5O5/c1-8-11-31-13-16(2)23(34-7)14-30(6)25(32)21-10-9-20(12-22(21)35-15-17(31)3)27-26(33)28-24-18(4)29-36-19(24)5/h9-10,12,16-17,23H,8,11,13-15H2,1-7H3,(H2,27,28,33)/t16-,17-,23-/m1/s1	UPIUFFQPNYDCFX-SEPYTNNBSA-N	CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@H]1C)C)OC)C	501.619	C26H39N5O5		chebi:24995		lincs	LSM-26769;	;formula	C26H39N5O5
chebi:60780				(2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid		DOYFLSPMQPPZHQ-SMIRBHDGSA-N	InChI=1S/C38H36N4O8/c1-6-20-17(2)26-14-31-24-10-7-23(36(47)48)35(37(49)50)38(24,5)32(42-31)16-27-19(4)22(9-12-34(45)46)30(41-27)15-29-21(8-11-33(43)44)18(3)25(40-29)13-28(20)39-26/h6-7,10,13-16,35,40,42H,1,8-9,11-12H2,2-5H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/b28-13-,30-15-,31-14-,32-16-/t35-,38+/m0/s1	C38H36N4O8	676.71440	Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)[C@]1(C)[C@H](C(O)=O)C(=CC=C51)C(O)=O)c(C)c4C=C)c(C)c3CCC(O)=O	(2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid	(1Z,6Z,12Z,17Z,19R,20S)-10,14-bis(2-carboxyethyl)-5-ethenyl-4,9,15,19-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).1(13,16).0(19,24)]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,21,23-dodecaene-20,21-dicarboxylic acid	(4S,4aR)-3,4-dicarboxy-18-ethenyl-4,4a-dihydro-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid		chebi:35742		formula	C38H36N4O8
chebi:116966				LSM-28414		AAVOAHFDNAXPPM-UHFFFAOYSA-N	320.343	C19H16N2O3	InChI=1S/C19H16N2O3/c22-15-8-6-13(7-9-15)10-17-18(23)16(19(24)21-17)12-20-11-14-4-2-1-3-5-14/h1-10,12,16,22H,11H2,(H,21,24)	C1=CC=C(C=C1)CN=CC2C(=O)C(=CC3=CC=C(C=C3)O)NC2=O				lincs	LSM-28414;	;formula	C19H16N2O3
chebi:108244				N'-(1,3-benzothiazol-2-yl)-4-fluorobenzohydrazide		InChI=1S/C14H10FN3OS/c15-10-7-5-9(6-8-10)13(19)17-18-14-16-11-3-1-2-4-12(11)20-14/h1-8H,(H,16,18)(H,17,19)	JAJVQVHCAJWYPQ-UHFFFAOYSA-N	287.314	C14H10FN3OS	C1=CC=C2C(=C1)N=C(S2)NNC(=O)C3=CC=C(C=C3)F				lincs	LSM-19621;	;formula	C14H10FN3OS
chebi:110017				N-[[(4R,5S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@H](C)CO	InChI=1S/C29H37N3O6S/c1-21-18-32(22(2)20-33)39(36,37)27-7-6-23(8-13-29(35)11-4-5-12-29)16-25(27)38-26(21)19-31(3)28(34)17-24-9-14-30-15-10-24/h6-7,9-10,14-16,21-22,26,33,35H,4-5,11-12,17-20H2,1-3H3/t21-,22-,26-/m1/s1	C29H37N3O6S	QKGFYTRNDUTRSH-XLGIIRLISA-N	555.688		chebi:35618		lincs	LSM-21444;	;formula	C29H37N3O6S
chebi:34609				carbenicillin disodium		alpha-carboxybenzylpenicillin disodium salt	carbenicillin disodium salt	N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)-hept-6-yl)-2-phenylmalonamic acid disodium salt	Geopen	sodium carbenicillin	C17H16N2O6S.2Na	Carbecin	disodium carbenicillin	disodium 6beta-(2-carboxylato-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylate	InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2/t9?,10-,11+,14-;;/m1../s1	[Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C([O-])=O)c1ccccc1)C([O-])=O	disodium alpha-carboxybenzylpenicillin	disodium (2S,5R,6R)-6-{[carboxylato(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	Microcillin	C17H16N2Na2O6S	Carbenicillin sodium	RTYJTGSCYUUYAL-YCAHSCEMSA-L	Pyopen	Carbenicillin disodium	Hyoper	alpha-carboxybenzylpenicillin sodium salt	Pyocianil	422.36436				beilstein	5401480;	;cas	4800-94-6;	;kegg	C13967	D02190;	;formula	C17H16N2Na2O6S	C17H16N2O6S.2Na
chebi:33047				hexafluorochromate(2-)		F[Cr--](F)(F)(F)(F)F	CrF6	hexafluoridochromate(IV)	[CrF6](2-)	hexafluoridochromate(2-)	165.98652	InChI=1S/Cr.6FH/h;6*1H/q+4;;;;;;/p-6	CWFASHKKYGLOIL-UHFFFAOYSA-H				gmelin	82373;	;formula	CrF6;	;molbase	410
chebi:112137				2,2,2-trifluoro-N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C25H33F3N4O5S/c1-17-12-32(13-20-7-5-6-10-29-20)18(2)15-37-22-11-19(30-38(34,35)16-25(26,27)28)8-9-21(22)24(33)31(3)14-23(17)36-4/h5-11,17-18,23,30H,12-16H2,1-4H3/t17-,18-,23-/m0/s1	C25H33F3N4O5S	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3	558.616	LYNCQHBDOFOCAR-BSRJHKFKSA-N		chebi:24995		lincs	LSM-23549;	;formula	C25H33F3N4O5S
chebi:72173				phosphatidylserine O-30:4(1-)		C6H11NO8PR2	PS(O-30:4)	PS O-30:4	684.8605	phosphatidylserine(O-30:4)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C6H11NO8PR2
chebi:58929				N(4)-acetyl-L-2,4-diaminobutyric acid zwitterion		CC(=O)NCC[C@H]([NH3+])C([O-])=O	(2S)-2-azaniumyl-4-acetamidobutanoate	N(4)-acetyl-L-2,4-diaminobutanoate	YLZRFVZUZIJABA-YFKPBYRVSA-N	(2S)-4-acetamido-2-ammoniobutanoate	(2S)-4-acetamido-2-azaniumylbutanoate	C6H12N2O3	InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1	160.17110				formula	C6H12N2O3
chebi:6562				Lumirhodopsin		268.437	Lumirhodopsin	C20H28R	CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=[*]				kegg	C05915;	;formula	C20H28R
chebi:76181				ferrous ammonium sulfate hexahydrate		FeH20N2O14S2	Iron ammonium sulfate hydrate	ferrous ammonium sulfate	ammonium iron(II) sulfate hexahydrate	InChI=1S/Fe.2H3N.2H2O4S.6H2O/c;;;2*1-5(2,3)4;;;;;;/h;2*1H3;2*(H2,1,2,3,4);6*1H2/q+2;;;;;;;;;;/p-2	Ammonium ferrous sulfate hexahydrate	MQLVWQSVRZVNIP-UHFFFAOYSA-L	392.13900	FAS	[NH4+].[NH4+].O.O.O.O.O.O.[Fe++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O	Mohr's salt	ammonium iron(2+) sulfate--water (1/6)				cas	7783-85-9;	;wikipedia	Ammonium_iron(II)_sulfate;	;pmid	19810706	21669177	22972036;	;formula	FeH20N2O14S2;	;reaxys	14659080
chebi:26117				phytodienoic acid		phytodienoic acids		chebi:26208	chebi:23497		
chebi:20597				5-methoxycarbonylmethyl-2-thiouridine		mcm(5)s(2)u	C12H16N2O7S	InChI=1S/C12H16N2O7S/c1-20-7(16)2-5-3-14(12(22)13-10(5)19)11-9(18)8(17)6(4-15)21-11/h3,6,8-9,11,15,17-18H,2,4H2,1H3,(H,13,19,22)/t6-,8-,9-,11-/m1/s1	5-(2-methoxy-2-oxoethyl)-1-(beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one	332.33000	COC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O	HLZXTFWTDIBXDF-PNHWDRBUSA-N		chebi:26978	chebi:25248		reaxys	845703;	;formula	C12H16N2O7S;	;pmid	18755837
chebi:115263				N-[(5R,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide		InChI=1S/C28H36FN3O4/c1-18-14-32(15-20-9-10-20)19(2)17-36-25-13-21(30-27(33)22-7-5-6-8-24(22)29)11-12-23(25)28(34)31(3)16-26(18)35-4/h5-8,11-13,18-20,26H,9-10,14-17H2,1-4H3,(H,30,33)/t18-,19+,26-/m0/s1	FHVMFMOLSIFJFC-ANSQWYIGSA-N	497.603	C28H36FN3O4	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4		chebi:24995		lincs	LSM-26720;	;formula	C28H36FN3O4
chebi:39084				linkable gefitinib analogue		COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN	IJCUTMPLJMWBTB-UHFFFAOYSA-N	C18H18ClFN4O2	376.81238	InChI=1S/C18H18ClFN4O2/c1-25-16-9-15-12(8-17(16)26-6-2-5-21)18(23-10-22-15)24-11-3-4-14(20)13(19)7-11/h3-4,7-10H,2,5-6,21H2,1H3,(H,22,23,24)	6-(3-aminopropoxy)-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine				reaxys	18301260;	;formula	C18H18ClFN4O2
chebi:33903				glucuronates				chebi:24591		formula	
chebi:48862				2-trans,6-cis,10-trans-geranylgeranyl diphosphate		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O	C20H36O7P2	InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13-,20-15+	OINNEUNVOZHBOX-GJCDQOAASA-N	450.44316	(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate		chebi:15831		beilstein	8951367;	;formula	C20H36O7P2
chebi:128253				(6R,7S,8S)-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		370.443	InChI=1S/C21H26N2O4/c1-14(2)4-5-15-6-8-16(9-7-15)21-17-10-22(20(26)13-27-3)11-19(25)23(17)18(21)12-24/h6-9,14,17-18,21,24H,10-13H2,1-3H3/t17-,18+,21-/m0/s1	FLDRYXIAOMUSHG-UEXGIBASSA-N	CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)COC	C21H26N2O4				lincs	LSM-39808;	;formula	C21H26N2O4
chebi:34678				Di-n-hexyl phthalate		Di-n-hexyl phthalate	Dihexyl phthalate	C20H30O4	CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC	334.451	Dihexyl 1,2-benzenedicarboxylate	InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3	KCXZNSGUUQJJTR-UHFFFAOYSA-N		chebi:19643		cas	84-75-3;	;kegg	C14504;	;formula	C20H30O4
chebi:86703				lignin cw compound-196		QKKCBPMZPSIMIM-AATRIKPKSA-N	280.09468823199995	CC(=O)OC1=C(C=C(/C=C/C(=O)OC)C=C1OC)OC	C14H16O6	InChI=1S/C14H16O6/c1-9(15)20-14-11(17-2)7-10(8-12(14)18-3)5-6-13(16)19-4/h5-8H,1-4H3/b6-5+		chebi:24689		formula	C14H16O6
chebi:108908				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide		C31H37N3O8S	InChI=1S/C31H37N3O8S/c1-20-15-34(21(2)18-35)31(36)25-6-5-7-26(32-43(37,38)24-11-9-23(39-4)10-12-24)30(25)42-29(20)17-33(3)16-22-8-13-27-28(14-22)41-19-40-27/h5-14,20-21,29,32,35H,15-19H2,1-4H3/t20-,21+,29+/m1/s1	AELUQFUEWCFKFM-CGQTXMLISA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	611.708		chebi:35358		lincs	LSM-20307;	;formula	C31H37N3O8S
chebi:96887				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)N=N2)[C@@H](C)CO	BDEMCWTZQNVVEU-LVCYWYKZSA-N	479.595	InChI=1S/C22H33N5O5S/c1-17-12-27(18(2)15-28)22(29)10-7-11-26-13-19(23-24-26)16-32-21(17)14-25(3)33(30,31)20-8-5-4-6-9-20/h4-6,8-9,13,17-18,21,28H,7,10-12,14-16H2,1-3H3/t17-,18+,21-/m1/s1	C22H33N5O5S		chebi:24995		lincs	LSM-8266;	;formula	C22H33N5O5S
chebi:16607		chebi:20543	chebi:2033	chebi:11963	chebi:1788	chebi:28840		4-aminoimidazole		Nc1c[nH]cn1	5-Aminoimidazole	C3H5N3	InChI=1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)	QRZMXADUXZADTF-UHFFFAOYSA-N	1H-imidazol-4-amine	4-Aminoimidazole	83.09202				kegg	C05239;	;hmdb	HMDB03929;	;formula	C3H5N3;	;cas	4919-03-3;	;metacyc	CPD-54;	;reaxys	1617
chebi:122306				2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[3-(4-morpholinyl)propyl]acetamide		InChI=1S/C22H32N4O5/c27-16-20-19(25-22(29)14-17-4-1-2-7-23-17)6-5-18(31-20)15-21(28)24-8-3-9-26-10-12-30-13-11-26/h1-2,4-7,18-20,27H,3,8-16H2,(H,24,28)(H,25,29)/t18-,19+,20+/m0/s1	C22H32N4O5	C1COCCN1CCCNC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3	JNAWISBSOJGFKT-XUVXKRRUSA-N	432.514				lincs	LSM-33749;	;formula	C22H32N4O5
chebi:26493				quinic acid				chebi:36123		pmid	23590498	15589483	19952409;	;formula	
chebi:62388				Gly-Ile-Ala-Gly-Ala(thiazol-4-yl)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O	C67H109N19O28S	GlyIleAlaGlyAla(thiazol-4-yl)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr	WRSBQQRQXZCQFH-CWLNCWHVSA-N	1660.75800	InChI=1S/C67H109N19O28S/c1-5-31(2)52(84-45(90)23-70)65(110)77-32(3)57(102)72-24-48(93)80-41(21-34-29-115-30-76-34)63(108)82-37(12-11-35(22-69)113-67-56(101)55(100)54(99)43(28-87)114-67)59(104)74-26-46(91)78-39(14-17-50(95)96)61(106)81-38(13-16-44(71)89)60(105)75-27-49(94)86-20-8-10-42(86)64(109)83-36(9-6-7-19-68)58(103)73-25-47(92)79-40(15-18-51(97)98)62(107)85-53(33(4)88)66(111)112/h29-33,35-43,52-56,67,87-88,99-101H,5-28,68-70H2,1-4H3,(H2,71,89)(H,72,102)(H,73,103)(H,74,104)(H,75,105)(H,77,110)(H,78,91)(H,79,92)(H,80,93)(H,81,106)(H,82,108)(H,83,109)(H,84,90)(H,85,107)(H,95,96)(H,97,98)(H,111,112)/t31-,32-,33+,35+,36-,37-,38-,39-,40-,41-,42-,43+,52-,53-,54-,55-,56+,67+/m0/s1	glycyl-L-isoleucyl-L-alanylglycyl-3-(1,3-thiazol-4-yl)-L-alanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	GIAGA(thiazol-4-yl)K(5-GalO)GEQGPKGET		chebi:24396		pmid	21423632;	;formula	C67H109N19O28S
chebi:29223				bromate		127.90220	[BrO3](-)	BrO3(-)	Bromat	bromate	[O-]Br(=O)=O	SXDBWCPKPHAZSM-UHFFFAOYSA-M	BrO3	InChI=1S/BrHO3/c2-1(3)4/h(H,2,3,4)/p-1	trioxidobromate(1-)				cas	15541-45-4;	;gmelin	1888;	;formula	BrO3
chebi:51799				imipenem hydrate		317.36248	GSOSVVULSKVSLQ-JJVRHELESA-N	C12H19N3O5S	imipenem	[H]O[H].[H]C(=N)NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C(O)=O	N-formimidoyl thienamycin monohydrate	(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-({2-[(iminomethyl)amino]ethyl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid--water (1/1)	InChI=1S/C12H17N3O4S.H2O/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17;/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19);1H2/t6-,7-,9-;/m1./s1		chebi:46633		cas	74431-23-5;	;patent	EP6639	IE48356	JP55009090;	;beilstein	8174596;	;wikipedia	Imipenem;	;formula	C12H19N3O5S
chebi:84031				11,12-DHET(1-)		C20H33O4	337.47420	CCCCC\\C=C/CC(O)C(O)C\\C=C/C\\C=C/CCCC([O-])=O	LRPPQRCHCPFBPE-KROJNAHFSA-M	11,12-dihydroxy-(5Z,8Z,14Z)-icosatrienoate	(5Z,8Z,14Z)-11,12-dihydroxyeicosatrienoate	11,12-dihydroxy-(5Z,8Z,14Z)-eicosatrienoate	InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/p-1/b8-6-,12-9-,13-10-	(5Z,8Z,14Z)-11,12-dihydroxyicosa-5,8,14-trienoate	(5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate	11,12-DiHETrE(1-)		chebi:62937	chebi:57560	chebi:131871		formula	C20H33O4
chebi:29929				(dioxido)hydroxidodioxidosulfur(.)		113.07094	InChI=1S/HO5S/c1-5-6(2,3)4/h(H,2,3,4)	OGJFBZYCMJBUEL-UHFFFAOYSA-N	sulfodioxidanyl	[H]OS(=O)(=O)O[O]	(dioxido)hydroxidodioxidosulfur(.)	HOSO4(.)	HO5S	[SO2(OH)(OO)]2(.)				gmelin	82156;	;formula	HO5S
chebi:123586				N-ethyl-2-[(2S,3S,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		UOWXRGDLFUDMAF-VHDGCEQUSA-N	InChI=1S/C16H21FN2O5S/c1-2-18-16(21)9-12-5-8-14(15(10-20)24-12)19-25(22,23)13-6-3-11(17)4-7-13/h3-8,12,14-15,19-20H,2,9-10H2,1H3,(H,18,21)/t12-,14+,15-/m1/s1	C16H21FN2O5S	372.413	CCNC(=O)C[C@H]1C=C[C@@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=C(C=C2)F		chebi:35358		lincs	LSM-35028;	;formula	C16H21FN2O5S
chebi:59913				thio-fatty acid		sulfanyl fatty acids	sulfanyl fatty acid	mercapto-fatty acid	thio-fatty acids	mercapto-fatty acids		chebi:35366	chebi:33576		formula	
chebi:63436				carbohydrate acid derivative		carbohydrate acid derivatives				formula	
chebi:131323				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		InChI=1S/C25H33Cl2N3O5S/c1-16-12-30(17(2)15-31)25(32)11-19-10-20(28-36(4,33)34)6-8-23(19)35-24(16)14-29(3)13-18-5-7-21(26)22(27)9-18/h5-10,16-17,24,28,31H,11-15H2,1-4H3/t16-,17+,24+/m1/s1	C25H33Cl2N3O5S	558.520	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	VHEBRLFBVVIGEB-KCYKTTMJSA-N		chebi:35358		lincs	LSM-41623;	;formula	C25H33Cl2N3O5S
chebi:21307				L-glutamimide		L-glutamimide	alpha-aminoglutarimide	2-aminopentanimide	(S)-3-amino-2,6-piperidinedione		chebi:35356		formula	
chebi:93712				[1-[3-(4-methylphenoxy)propyl]-4-piperidinyl]-diphenylmethanol		ATYKJUSZXWAJQY-UHFFFAOYSA-N	CC1=CC=C(C=C1)OCCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O	C28H33NO2	415.568	InChI=1S/C28H33NO2/c1-23-13-15-27(16-14-23)31-22-8-19-29-20-17-26(18-21-29)28(30,24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-7,9-16,26,30H,8,17-22H2,1H3				lincs	LSM-4203;	;formula	C28H33NO2
chebi:60156				oxidised phospholipid		oxidized phospholipid	oxidized phospholipids	oxidised phospholipids	OxPLs	OxPL		chebi:16247		pmid	15583011
chebi:58832				dihomomethionine zwitterion		FBWIRBFZWNIGJC-UHFFFAOYSA-N	2-azaniumyl-6-(methylsulfanyl)hexanoate	C7H15NO2S	dihomomethionine	CSCCCCC([NH3+])C([O-])=O	2-ammonio-6-(methylsulfanyl)hexanoate	InChI=1S/C7H15NO2S/c1-11-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)	177.26500				formula	C7H15NO2S
chebi:99671				(2S,3S,3aR,9bR)-1-[cyclopentyl(oxo)methyl]-7-(2-fluorophenyl)-3-(hydroxymethyl)-N-(2-methoxyethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		SEDOFMLHYRNKHQ-JVODISISSA-N	InChI=1S/C27H32FN3O5/c1-36-13-12-29-25(33)24-20(15-32)19-14-30-22(23(19)31(24)26(34)16-6-2-3-7-16)11-10-18(27(30)35)17-8-4-5-9-21(17)28/h4-5,8-11,16,19-20,23-24,32H,2-3,6-7,12-15H2,1H3,(H,29,33)/t19-,20-,23+,24-/m0/s1	497.560	COCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4F)[C@@H]2N1C(=O)C5CCCC5)CO	C27H32FN3O5				lincs	LSM-11050;	;formula	C27H32FN3O5
chebi:82525				Pronetalol hydrochloride		265.77800	QONLGXRPRAIDGI-UHFFFAOYSA-N	Cl.CC(C)NCC(O)c1ccc2ccccc2c1	InChI=1S/C15H19NO.ClH/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14;/h3-9,11,15-17H,10H2,1-2H3;1H	C15H20ClNO				cas	51-02-5;	;kegg	C19513;	;formula	C15H20ClNO
chebi:124502				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		WSQKSOCZDSLUAF-IOKPGSKQSA-N	InChI=1S/C31H34F3N5O5/c1-19-16-39(20(2)18-40)28(41)15-22-14-25(36-29(42)21-10-12-35-13-11-21)8-9-26(22)44-27(19)17-38(3)30(43)37-24-6-4-23(5-7-24)31(32,33)34/h4-14,19-20,27,40H,15-18H2,1-3H3,(H,36,42)(H,37,43)/t19-,20+,27-/m1/s1	613.629	C31H34F3N5O5	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-35944;	;formula	C31H34F3N5O5
chebi:105543				3-(dimethylaminomethylideneamino)-4-methoxy-2-thieno[2,3-b]pyridinecarboxylic acid ethyl ester		InChI=1S/C14H17N3O3S/c1-5-20-14(18)12-11(16-8-17(2)3)10-9(19-4)6-7-15-13(10)21-12/h6-8H,5H2,1-4H3	307.370	MFSVYDYRFRBRLC-UHFFFAOYSA-N	C14H17N3O3S	CCOC(=O)C1=C(C2=C(C=CN=C2S1)OC)N=CN(C)C				lincs	LSM-16906;	;formula	C14H17N3O3S
chebi:43089				N-hydroxyguanidine		N-HYDROXYGUANIDINE	1-hydroxyguanidine	NC(=N)NO	WFBHRSAKANVBKH-UHFFFAOYSA-N	CH5N3O	InChI=1S/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)	75.06990	Hydroxyguanidine				cas	13115-21-4;	;pdbechem	HGU;	;formula	CH5N3O;	;beilstein	1741719;	;drugbank	DB03770;	;reaxys	1741719;	;pmid	20346907
chebi:60802				ropivacaine		(+-)-ropivacaine	N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide	C17H26N2O	274.40110	InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)	rac-ropivacaine	N-n-propylpipecolic acid-2,6-xylidide	ZKMNUMMKYBVTFN-UHFFFAOYSA-N	racemic ropivacaine	1-propyl-2',6'-pipecoloxylidide	DL-ropivacaine	1-propyl-2',6'-dimethyl-2-piperidylcarboxyanilide	CCCN1CCCCC1C(=O)Nc1c(C)cccc1C		chebi:48592		reaxys	253266;	;formula	C17H26N2O
chebi:109436				1-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-2-methyl-5-(4-methylphenyl)-3-pyrrolecarboxylic acid ethyl ester		385.501	CCOC(=O)C1=C(N(C(=C1)C2=CC=C(C=C2)C)CCC(=O)NCCN(C)C)C	InChI=1S/C22H31N3O3/c1-6-28-22(27)19-15-20(18-9-7-16(2)8-10-18)25(17(19)3)13-11-21(26)23-12-14-24(4)5/h7-10,15H,6,11-14H2,1-5H3,(H,23,26)	C22H31N3O3	LNVXTFBKKJARDM-UHFFFAOYSA-N				lincs	LSM-20834;	;formula	C22H31N3O3
chebi:112463				3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		InChI=1S/C25H36N6O6/c1-17-13-30(18(2)15-32)24(33)5-4-8-31-20(12-26-28-31)16-37-23(17)14-29(3)25(34)27-19-6-7-21-22(11-19)36-10-9-35-21/h6-7,11-12,17-18,23,32H,4-5,8-10,13-16H2,1-3H3,(H,27,34)/t17-,18-,23-/m1/s1	C25H36N6O6	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@H](C)CO	NYFKVVDOCVTYTM-PMAPCBKXSA-N	516.591		chebi:24995		lincs	LSM-23875;	;formula	C25H36N6O6
chebi:111107				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C36H48N4O5	616.791	InChI=1S/C36H48N4O5/c1-26-22-40(27(2)25-41)36(43)32-21-31(38-35(42)20-29-11-6-5-7-12-29)13-14-33(32)45-28(3)10-8-9-19-44-34(26)24-39(4)23-30-15-17-37-18-16-30/h5-7,11-18,21,26-28,34,41H,8-10,19-20,22-25H2,1-4H3,(H,38,42)/t26-,27+,28-,34+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	NYAGJJIVOVZRJD-PWTWFPBBSA-N		chebi:24995		lincs	LSM-22550;	;formula	C36H48N4O5
chebi:109546				2,2-dichloro-N-[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide		InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9+/m0/s1	WIIZWVCIJKGZOK-DTWKUNHWSA-N	323.130	C1=CC(=CC=C1[C@H]([C@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]	C11H12Cl2N2O5				lincs	LSM-20955;	;formula	C11H12Cl2N2O5
chebi:103123				N-[(2R,3R)-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]benzamide		InChI=1S/C25H34N2O5/c1-18(13-27(19(2)16-28)25(29)21-8-6-5-7-9-21)24(30-4)15-26(3)14-20-10-11-22-23(12-20)32-17-31-22/h5-12,18-19,24,28H,13-17H2,1-4H3/t18-,19+,24+/m1/s1	C[C@H](CN([C@@H](C)CO)C(=O)C1=CC=CC=C1)[C@H](CN(C)CC2=CC3=C(C=C2)OCO3)OC	RDQYWFNTQPCNSM-IMWIBFENSA-N	C25H34N2O5	442.549				lincs	LSM-14468;	;formula	C25H34N2O5
chebi:17187		chebi:8215	chebi:26134	chebi:14839		pinene		Pinene	C10H16				kegg	C06077;	;formula	C10H16
chebi:117091				5-(3-methoxyphenyl)-N-(2-oxolanylmethyl)-7-(trifluoromethyl)-3-pyrazolo[1,5-a]pyrimidinecarboxamide		C20H19F3N4O3	InChI=1S/C20H19F3N4O3/c1-29-13-5-2-4-12(8-13)16-9-17(20(21,22)23)27-18(26-16)15(11-25-27)19(28)24-10-14-6-3-7-30-14/h2,4-5,8-9,11,14H,3,6-7,10H2,1H3,(H,24,28)	420.386	ONKFNPXZADXJEQ-UHFFFAOYSA-N	COC1=CC=CC(=C1)C2=NC3=C(C=NN3C(=C2)C(F)(F)F)C(=O)NCC4CCCO4				lincs	LSM-28538;	;formula	C20H19F3N4O3
chebi:52270				sodium green		C84H100Cl4N8O19	ZSOMPVKQDGLTOT-UHFFFAOYSA-J	tetrakis(N,N,N-trimethylmethanaminium) 5-({[4-(13-{4-[({3-carboxylato-4-[(2,7-dichloro-6-oxido-3-oxo-3H-xanthen-9-yl)methyl]phenyl}carbonyl)amino]-2,5-bis(methyloxy)phenyl}-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl)-2-hydroxy-5-(methyloxy)phenyl]amino}carbonyl)-2-(2,7-dichloro-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate	InChI=1S/C68H56Cl4N4O19.4C4H12N/c1-87-59-27-49(61(89-3)25-47(59)73-65(81)33-5-7-35(37(19-33)67(83)84)63-39-21-43(69)51(77)29-55(39)94-56-30-52(78)44(70)22-40(56)63)75-9-13-91-14-10-76(12-16-93-18-17-92-15-11-75)50-28-60(88-2)48(26-62(50)90-4)74-66(82)34-6-8-36(38(20-34)68(85)86)64-41-23-45(71)53(79)31-57(41)95-58-32-54(80)46(72)24-42(58)64;4*1-5(2,3)4/h5-8,19-32,77,79H,9-18H2,1-4H3,(H,73,81)(H,74,82)(H,83,84)(H,85,86);4*1-4H3/q;4*+1/p-4	1667.54700	C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.COc1cc(N2CCOCCOCCN(CCOCC2)c2cc(OC)c(NC(=O)c3ccc(c(c3)C([O-])=O)-c3c4cc(Cl)c([O-])cc4oc4cc(=O)c(Cl)cc34)cc2OC)c(OC)cc1NC(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc(Cl)c([O-])cc2oc2cc(=O)c(Cl)cc12				formula	C84H100Cl4N8O19
chebi:53769				(S)-acenocoumarol		InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3/t15-/m0/s1	353.32550	C19H15NO6	VABCILAOYCMVPS-HNNXBMFYSA-N	CC(=O)C[C@@H](c1ccc(cc1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O	(-)-Acenocoumarin	4-hydroxy-3-[(1S)-1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one		chebi:53766		beilstein	4300222;	;cas	66556-78-3;	;reaxys	4300222;	;formula	C19H15NO6
chebi:96564				4-fluoro-N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		C26H29FN4O5S	InChI=1S/C26H29FN4O5S/c1-17-14-31(18(2)16-32)26(33)23-12-20(19-8-10-28-11-9-19)13-29-25(23)36-24(17)15-30(3)37(34,35)22-6-4-21(27)5-7-22/h4-13,17-18,24,32H,14-16H2,1-3H3/t17-,18+,24+/m0/s1	OLGOXCLKPVLFFW-HOOSLVGPSA-N	528.598	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO				lincs	LSM-7943;	;formula	C26H29FN4O5S
chebi:89167				DG(18:3(6Z,9Z,12Z)/16:1(9Z)/0:0)		DAG(34:4)	C37H64O5	InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,21,23,35,38H,3-10,12,15,19-20,22,24-34H2,1-2H3/b13-11-,16-14-,18-17-,23-21-/t35-/m0/s1	DAG(18:3w6/16:1w7)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])O	588.902	Diacylglycerol	Diglyceride	DG(34:4)	DG(18:3n6/16:1n7)	DAG(18:3/16:1)	DG(18:3w6/16:1w7)	Diacylglycerol(18:3/16:1)	1-g-Linolenoyl-2-palmitoleoyl-sn-glycerol	Diacylglycerol(18:3w6/16:1w7)	1-gamma-Linolenoyl-2-palmitoleoyl-sn-glycerol	DAG(18:3n6/16:1n7)	Diacylglycerol(34:4)	NMSWJOWPISSOTH-CCABUEPZSA-N	(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate	DG(18:3/16:1)	Diacylglycerol(18:3n6/16:1n7)		chebi:18035		hmdb	HMDB07273;	;pmid	20671299;	;formula	C37H64O5
chebi:130138				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		519.612	InChI=1S/C25H33N3O7S/c1-16-11-28(17(2)14-29)25(30)20-10-19(26-36(4,31)32)6-8-21(20)35-24(16)13-27(3)12-18-5-7-22-23(9-18)34-15-33-22/h5-10,16-17,24,26,29H,11-15H2,1-4H3/t16-,17-,24+/m0/s1	BIPWQDPXNYPYPT-WOGXIUBCSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	C25H33N3O7S		chebi:35358		lincs	LSM-41688;	;formula	C25H33N3O7S
chebi:109074				N-(3,7-dimethylocta-2,6-dienylideneamino)-2-nitrobenzamide		315.368	DCVHIRLMZUUDEG-UHFFFAOYSA-N	CC(=CCCC(=CC=NNC(=O)C1=CC=CC=C1[N+](=O)[O-])C)C	C17H21N3O3	InChI=1S/C17H21N3O3/c1-13(2)7-6-8-14(3)11-12-18-19-17(21)15-9-4-5-10-16(15)20(22)23/h4-5,7,9-12H,6,8H2,1-3H3,(H,19,21)				lincs	LSM-20472;	;formula	C17H21N3O3
chebi:77736				(S)-verapamil		C27H38N2O4	(S)-(-)-verapamil	(-)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile	454.60160	COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC	(-)-verapamil	(-)-(S)-verapamil	InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1	(2S)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile	SGTNSNPWRIOYBX-MHZLTWQESA-N		chebi:77733		reaxys	5314473;	;formula	C27H38N2O4
chebi:102422				N-[(2S,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxybenzamide		C31H34N4O6	558.626	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4OC)CC(=O)NCCC5=CC=NC=C5	InChI=1S/C31H34N4O6/c1-35-25-9-8-22(18-29(36)33-16-13-20-11-14-32-15-12-20)41-28(25)19-40-27-10-7-21(17-24(27)31(35)38)34-30(37)23-5-3-4-6-26(23)39-2/h3-7,10-12,14-15,17,22,25,28H,8-9,13,16,18-19H2,1-2H3,(H,33,36)(H,34,37)/t22-,25-,28+/m0/s1	PQVOHAVDCPBJEV-NAYZPBBASA-N		chebi:22702		lincs	LSM-13773;	;formula	C31H34N4O6
chebi:50645				2,7-dinitronaphthalene		AFDWAIQLYHEUIW-UHFFFAOYSA-N	InChI=1S/C10H6N2O4/c13-11(14)9-3-1-7-2-4-10(12(15)16)6-8(7)5-9/h1-6H	[O-][N+](=O)c1ccc2ccc(cc2c1)[N+]([O-])=O	2,7-dinitronaphthalene	C10H6N2O4	218.16572		chebi:50636		cas	24824-27-9;	;beilstein	2214687;	;formula	C10H6N2O4
chebi:113003				1-butan-2-yl-5-ethyl-6-hydroxy-2-(propylthio)-4-pyrimidinone		CCCSC1=NC(=O)C(=C(N1C(C)CC)O)CC	C13H22N2O2S	270.393	InChI=1S/C13H22N2O2S/c1-5-8-18-13-14-11(16)10(7-3)12(17)15(13)9(4)6-2/h9,17H,5-8H2,1-4H3	ROXLNYPXVLHABC-UHFFFAOYSA-N		chebi:35683		lincs	LSM-24413;	;formula	C13H22N2O2S
chebi:2086				5-methoxy-N,N-dimethyltryptamine		218.29480	InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3	O-methylbufotenine	C13H18N2O	COc1ccc2[nH]cc(CCN(C)C)c2c1	Methoxybufotenin	5-Methoxy-N,N-dimethyltryptamine	ZSTKHSQDNIGFLM-UHFFFAOYSA-N	methoxybufotenin	N,N-dimethyl-5-methoxytryptamine	O-Methylbufotenine	Indole, 3-(2-(N,N-dimethylamino)ethyl)-5-methoxy-	5-MeO-DMT	3-[2-(N,N-Dimethylamino)ethyl]-5-methoxy-indole	3-(2-dimethylaminoethyl)-5-methoxyindole	MeODMT	5-methoxy-N,N-dimethyl-1H-indole-3-ethanamine	2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine		chebi:35618		beilstein	164771;	;kegg	C08309;	;hmdb	HMDB02004;	;formula	C13H18N2O;	;cas	1019-45-0;	;reaxys	164771;	;knapsack	C00001420;	;pmid	24650558	25446678
chebi:94749				LSM-5853		InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16+,17+,19-,20-,21-/m0/s1	C21H32N2O	C[C@]12CC[C@@H]3[C@H]([C@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C	328.492	LKAJKIOFIWVMDJ-XJKGWNRQSA-N				lincs	LSM-5853;	;formula	C21H32N2O
chebi:107340				5-bromo-N-[(1,2-dimethyl-5-indolyl)methyl]-2-furancarboxamide		C16H15BrN2O2	347.207	InChI=1S/C16H15BrN2O2/c1-10-7-12-8-11(3-4-13(12)19(10)2)9-18-16(20)14-5-6-15(17)21-14/h3-8H,9H2,1-2H3,(H,18,20)	VLWUKKOYMKMSNY-UHFFFAOYSA-N	CC1=CC2=C(N1C)C=CC(=C2)CNC(=O)C3=CC=C(O3)Br				lincs	LSM-18694;	;formula	C16H15BrN2O2
chebi:82943				1-palmitoyl-2-icosanoyl-sn-glycero-3-phosphocholine		(2R)-3-(hexadecanoyloxy)-2-(icosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	C44H88NO8P	Phosphatidylcholine(36:0)	PC(16:0/20:0)	CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1	HVPURDWMANOTFO-HUESYALOSA-N	Phosphatidylcholine(16:0/20:0)	1-hexadecanoyl-2-eicosanoyl-sn-glycero-3-phosphocholine	1-palmitoyl-2-eicosanoyl-sn-glycero-3-phosphocholine	PC(36:0)	GPCho(16:0/20:0)	790.14520	GPCho(36:0)	1-hexadecanoyl-2-icosanoyl-sn-glycero-3-phosphocholine	PC 16:0/20:0		chebi:57643		hmdb	HMDB07977;	;formula	C44H88NO8P;	;lipid_maps_instance	LMGP01010616
chebi:94701				(2R,3S,4S,5R)-2-(6-amino-2-fluoro-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol		C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2N)F	285.232	HBUBKKRHXORPQB-FJFJXFQQSA-N	InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1	C10H12FN5O4		chebi:26394		lincs	LSM-5747;	;formula	C10H12FN5O4
chebi:111610				N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		WNQBBBBVHQGMNA-CTWZREHQSA-N	InChI=1S/C31H43N3O4/c1-22-18-34(23(2)21-35)31(37)27-17-26(32-30(36)16-24-10-6-4-7-11-24)14-15-28(27)38-29(22)20-33(3)19-25-12-8-5-9-13-25/h4,6-7,10-11,14-15,17,22-23,25,29,35H,5,8-9,12-13,16,18-21H2,1-3H3,(H,32,36)/t22-,23+,29-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	C31H43N3O4	521.692		chebi:22160		lincs	LSM-23024;	;formula	C31H43N3O4
chebi:69166				Apetaline C		C32H39N5O6	[H][C@]12CCN(C(=O)[C@@H](NC(=O)C(C)N(C)C=O)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\\C=C/c1ccc(O2)cc1	589.68200	VTDPXBHEENTWPJ-GKUFJQKTSA-N	InChI=1S/C32H39N5O6/c1-20(2)27(35-29(39)21(3)36(4)19-38)32(42)37-17-15-26-28(37)31(41)34-25(18-23-8-6-5-7-9-23)30(40)33-16-14-22-10-12-24(43-26)13-11-22/h5-14,16,19-21,25-28H,15,17-18H2,1-4H3,(H,33,40)(H,34,41)(H,35,39)/b16-14-/t21?,25-,26-,27-,28-/m0/s1		chebi:23449		pmid	22148241;	;formula	C32H39N5O6
chebi:97081				LSM-8460		DEQYHGFYIZKXEQ-BURCIIJTSA-N	600.730	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C#N)C5=CC=CC=C5N2C)[C@H](C)CO	C33H36N4O5S	InChI=1S/C33H36N4O5S/c1-22-18-37(23(2)20-38)33(39)32-31(28-14-7-8-15-29(28)36(32)4)27-13-6-5-11-25(27)21-42-30(22)19-35(3)43(40,41)26-12-9-10-24(16-26)17-34/h5-16,22-23,30,38H,18-21H2,1-4H3/t22-,23+,30-/m0/s1		chebi:46867		lincs	LSM-8460;	;formula	C33H36N4O5S
chebi:87362				pentyl acetate		C7H14O2	130.18490	Amyl acetic ester	pentyl acetate	InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3	amyl acetate	CCCCCOC(C)=O	PGMYKACGEOXYJE-UHFFFAOYSA-N		chebi:47622		cas	628-63-7;	;reaxys	1744753;	;formula	C7H14O2
chebi:123789				1-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		598.750	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4CC4	STYUMYTXFXXJJW-WLFCTYPLSA-N	InChI=1S/C33H47FN4O5/c1-22-18-38(23(2)21-39)32(40)29-17-28(36-33(41)35-27-12-10-26(34)11-13-27)14-15-30(29)43-24(3)7-5-6-16-42-31(22)20-37(4)19-25-8-9-25/h10-15,17,22-25,31,39H,5-9,16,18-21H2,1-4H3,(H2,35,36,41)/t22-,23-,24-,31-/m0/s1	C33H47FN4O5		chebi:24995		lincs	LSM-35231;	;formula	C33H47FN4O5
chebi:4828				ergothioneine		2-mercaptohistidine trimethylbetaine	sympectothion	C9H15N3O2S	(2S)-3-(2-mercapto-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate	erythrothioneine	(2S)-3-(2-mercapto-1H-imidazol-5-yl)-2-(trimethylammonio)propanoate	C[N+](C)(C)[C@@H](Cc1c[nH]c(S)n1)C([O-])=O	(alphaS)-alpha-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-1H-imidazole-4-ethanaminium inner salt	InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1	229.29900	thiolhistidine-betaine	ergothionine	thiolhistidinebetaine	ergothioneine thiol	L-ergothioneine	L-thioneine	3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-trimethylammonio-propanoate	SSISHJJTAXXQAX-ZETCQYMHSA-N	(S)-(1-carboxy-2-(2-mercaptoimidazol-4-yl)ethyl)trimethylammonium hydroxide		chebi:26834	chebi:84076		wikipedia	Ergothioneine;	;cas	497-30-3;	;kegg	C05570;	;hmdb	HMDB03045;	;formula	C9H15N3O2S;	;beilstein	5755696;	;metacyc	CPD-15276;	;pmid	23494799	17616140	19911007	23922985	7144630	26229105	26149121	26579093	25154712	26921894	27444382	18670092	26338495	19660151	27306320	27134772	26774486	26079795	27101740	26634964	23418129	20420449	26542137	15744438	25736892	26713511	26412552	18841979	15030958	24392160	26772879	26994919;	;reaxys	8411606	5755696
chebi:93297				3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide		287.357	C16H21N3O2	InChI=1S/C16H21N3O2/c1-16(2,3)12-7-5-11(6-8-12)15-18-14(21-19-15)10-9-13(20)17-4/h5-8H,9-10H2,1-4H3,(H,17,20)	NOGDJCUSTNXIOS-UHFFFAOYSA-N	CC(C)(C)C1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)NC				lincs	LSM-3650;	;formula	C16H21N3O2
chebi:132681				(12S)-hydroperoxy-(14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoic acid		(12S)-HP-(14S,15R)-EET	C20H32O5	InChI=1S/C20H32O5/c1-2-3-10-14-18-19(24-18)16-17(25-23)13-11-8-6-4-5-7-9-12-15-20(21)22/h5-8,11,13,17-19,23H,2-4,9-10,12,14-16H2,1H3,(H,21,22)/b7-5-,8-6-,13-11+/t17-,18-,19+/m1/s1	(5Z,8Z,10E,12S)-12-hydroperoxy-13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,8,10-trienoic acid	FRAUAYJDJWCREF-FEXRMQIKSA-N	(12S)-hydroperoxy-(14S,15R)-epoxy-(5Z,8Z,10E)-eicosatrienoic acid	(12S)-hydroperoxy-(14S,15R)-EET	352.466	C(CCC(O)=O)/C=C\\C/C=C\\C=C\\[C@H](C[C@H]1[C@@H](CCCCC)O1)OO		chebi:64009	chebi:15904	chebi:73155	chebi:23899	chebi:61498		pmid	25293588;	;formula	C20H32O5
chebi:123277				2-amino-3-[(2-fluorophenyl)hydrazinylidene]-5-methyl-7-pyrazolo[1,5-a]pyrimidinone		C13H11FN6O	InChI=1S/C13H11FN6O/c1-7-6-10(21)20-13(16-7)11(12(15)19-20)18-17-9-5-3-2-4-8(9)14/h2-6,17H,1H3,(H2,15,19)	286.265	CC1=CC(=O)N2C(=N1)C(=NNC3=CC=CC=C3F)C(=N2)N	IOJRBFPTGQXSSG-UHFFFAOYSA-N				lincs	LSM-34719;	;formula	C13H11FN6O
chebi:64043				desmethyl loperamide		C28H31ClN2O2	CNC(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1	monodesmethyl loperamide	4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-methyl-2,2-diphenylbutanamide	ZMOPTLXEYOVARP-UHFFFAOYSA-N	N-desmethyl loperamide	InChI=1S/C28H31ClN2O2/c1-30-26(32)28(23-8-4-2-5-9-23,24-10-6-3-7-11-24)18-21-31-19-16-27(33,17-20-31)22-12-14-25(29)15-13-22/h2-15,33H,16-21H2,1H3,(H,30,32)	463.01100		chebi:29347	chebi:26878		patent	US2009274624;	;reaxys	1517638;	;formula	C28H31ClN2O2;	;pmid	20346873	19091890	21262843	7109845	18783208	20212014	20645912	20237038	21958857	19372478
chebi:97442				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide		InChI=1S/C29H39N3O7S/c1-37-24-7-10-26(11-8-24)40(35,36)32-18-23(33)19-38-20-28-27(32)12-9-25(39-28)15-29(34)30-22-13-14-31(17-22)16-21-5-3-2-4-6-21/h2-8,10-11,22-23,25,27-28,33H,9,12-20H2,1H3,(H,30,34)/t22-,23+,25-,27-,28+/m0/s1	573.703	IXXIZSABFJAVRH-GPBMDOCHSA-N	C29H39N3O7S	COC1=CC=C(C=C1)S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)N[C@H]4CCN(C4)CC5=CC=CC=C5)O		chebi:35358		lincs	LSM-8821;	;formula	C29H39N3O7S
chebi:110978				3-(1,3-benzodioxol-5-yl)-1-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		InChI=1S/C32H46N4O7/c1-21-17-36(22(2)19-37)31(38)26-16-25(34(4)5)11-13-27(26)43-23(3)9-7-8-14-40-30(21)18-35(6)32(39)33-24-10-12-28-29(15-24)42-20-41-28/h10-13,15-16,21-23,30,37H,7-9,14,17-20H2,1-6H3,(H,33,39)/t21-,22+,23+,30-/m1/s1	C32H46N4O7	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4	598.731	SIEZSLVXLUPDNY-VVOVZLFDSA-N		chebi:24995		lincs	LSM-22422;	;formula	C32H46N4O7
chebi:16974		chebi:24777	chebi:24776	chebi:5875	chebi:14435	chebi:12017		imidazol-4-ylacetic acid		Imidazole-4-acetate	1H-Imidazole-4-acetic acid	4-Imidazoleacetate	InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)	126.11342	PRJKNHOMHKJCEJ-UHFFFAOYSA-N	Imidazoleacetic acid	4(5)-Imidazoleacetate	OC(=O)Cc1c[nH]cn1	1H-imidazol-4-ylacetic acid	C5H6N2O2		chebi:38307		kegg	C02835;	;hmdb	HMDB02024;	;formula	C5H6N2O2;	;cas	645-65-8;	;reaxys	3478;	;metacyc	4-IMIDAZOLEACETATE;	;pmid	22770225
chebi:94839				N-[4-[4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide		CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O	InChI=1S/2C20H36N2O3S/c2*1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h2*12-15,20-21,23H,4-11,16-17H2,1-3H3	C40H72N4O6S2	HECQGWSAKVGEID-UHFFFAOYSA-N	769.157				lincs	LSM-6054;	;formula	C40H72N4O6S2
chebi:94163				2-[3-[2-furanyl(oxo)methyl]-1-indolyl]-N-[2-(trifluoromethyl)phenyl]acetamide		C1=CC=C2C(=C1)C(=CN2CC(=O)NC3=CC=CC=C3C(F)(F)F)C(=O)C4=CC=CO4	MHPFSGJOBWAAAW-UHFFFAOYSA-N	InChI=1S/C22H15F3N2O3/c23-22(24,25)16-7-2-3-8-17(16)26-20(28)13-27-12-15(14-6-1-4-9-18(14)27)21(29)19-10-5-11-30-19/h1-12H,13H2,(H,26,28)	C22H15F3N2O3	412.362		chebi:46867		lincs	LSM-4780;	;formula	C22H15F3N2O3
chebi:53685				3,5-dichloro-4-hydroxybenzoic acid		C7H4Cl2O3	AULKDLUOQCUNOK-UHFFFAOYSA-N	DiClHBz	3,5-dichloro-4-hydroxybenzoic acid	207.01100	OC(=O)c1cc(Cl)c(O)c(Cl)c1	3,5-dichloro-p-salicylic acid	InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)		chebi:25389	chebi:23697		pmid	15589368;	;formula	C7H4Cl2O3
chebi:77616				7-hydroxyisoflavone(1-)		WMKOZARWBMFKAS-UHFFFAOYSA-M	4-oxo-3-phenyl-4H-chromen-7-olate	C15H9O3	237.23070	InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H/p-1	7-hydroxyisoflavone	[O-]c1ccc2c(c1)occ(-c1ccccc1)c2=O				pmid	22175340	16864424	21562980;	;formula	C15H9O3
chebi:102639				LSM-13986		C32H39N5O5	573.684	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C32H39N5O5/c1-19-15-37(20(2)17-38)31(39)30-28(25-13-9-10-14-26(25)36(30)6)24-12-8-7-11-23(24)18-41-27(19)16-35(5)32(40)33-29-21(3)34-42-22(29)4/h7-14,19-20,27,38H,15-18H2,1-6H3,(H,33,40)/t19-,20+,27-/m0/s1	WBCPGODJHKXDGU-VKIDHGPPSA-N		chebi:46867		lincs	LSM-13986;	;formula	C32H39N5O5
chebi:48365				trans-but-2-ene		[H]\\C(C)=C(\\[H])C	trans-butene	trans-1,2-dimethylethylene	56.10632	(2E)-2-butene	(E)-but-2-ene	(E)-2-butene	(2E)-but-2-ene	trans-But-2-en	InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+	beta-trans-butylene	2-trans-butene	trans-2-butene	(E)-2-C4H8	low-boiling butene-2	C4H8	IAQRGUVFOMOMEM-ONEGZZNKSA-N		chebi:48363		cas	624-64-6;	;beilstein	1718756;	;gmelin	1141;	;formula	C4H8
chebi:131850				PR-39		H-L-Arg-L-Arg-L-Pro-L-Arg-L-Pro-L-Pro-L-Tyr-L-Leu-L-Pro-L-Arg-L-Pro-L-Arg-L-Pro-L-Pro-L-Pro-L-Phe-L-Phe-L-Pro-L-Pro-L-Arg-L-Leu-L-Pro-L-Pro-L-Arg-L-Ile-L-Pro-L-Pro-Gly-L-Phe-L-Pro-L-Pro-L-Arg-L-Phe-L-Pro-L-Pro-L-Arg-L-Phe-L-Pro-NH2	L-arginyl-L-arginyl-L-prolyl-L-arginyl-L-prolyl-L-prolyl-L-tyrosyl-L-leucyl-L-prolyl-L-arginyl-L-prolyl-L-arginyl-L-prolyl-L-prolyl-L-prolyl-L-phenylalanyl-L-phenylalanyl-L-prolyl-L-prolyl-L-arginyl-L-leucyl-L-prolyl-L-prolyl-L-arginyl-L-isoleucyl-L-prolyl-L-prolylglycyl-L-phenylalanyl-L-prolyl-L-prolyl-L-arginyl-L-phenylalanyl-L-prolyl-L-prolyl-L-arginyl-L-phenylalanyl-L-prolinamide		chebi:15841		
chebi:31810				fleroxacin		fleroxacine	fleroxacinum	C17H18F3N3O3	InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)	6,8-difluoro-1-(2-fluoroethyl)-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid-	369.339	C12=C(N(C=C(C(O)=O)C1=O)CCF)C(=C(N3CCN(CC3)C)C(F)=C2)F	fleroxacino	fleroxacin	6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid	XBJBPGROQZJDOJ-UHFFFAOYSA-N		chebi:25384	chebi:38582		wikipedia	Fleroxacin;	;cas	79660-72-3;	;lincs	LSM-6633;	;kegg	C13179	D01716;	;formula	C17H18F3N3O3;	;drugbank	DB04576;	;beilstein	4300996;	;patent	US4398029;	;pmid	27301999	3095363	25143490	26963935;	;reaxys	4300996
chebi:88954				6-Methylnicotinamide		150.178	InChI=1S/C8H10N2O/c1-2-7-6(8(9)11)4-3-5-10-7/h3-5H,2H2,1H3,(H2,9,11)	C8H10N2O	2-ethylpyridine-3-carboxamide	O=C(N)C1=C(N=CC=C1)CC	GOIWNSRZUNIIRY-UHFFFAOYSA-N		chebi:25529		cas	6960-22-1;	;hmdb	HMDB13704;	;pmid	18439883;	;formula	C8H10N2O
chebi:68620				poly(4-vinylbenzoate)		(C9H7O2)n		chebi:29067		formula	(C9H7O2)n
chebi:58176				phenylthioacetohydroximate		phenylthioacetohydroximate	C8H8NOS	phenylthioacetohydroximate cation	IHTJGIKQNHDTSX-UHFFFAOYSA-M	phenylthioacetohydroximate(1-)	2-phenylethanehydroximothioate	166.22000	InChI=1S/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)/p-1	O\\N=C(/[S-])Cc1ccccc1				formula	C8H8NOS
chebi:19963				3-aminobenzenesulfonate		ZAJAQTYSTDTMCU-UHFFFAOYSA-M	Nc1cccc(c1)S([O-])(=O)=O	172.18278	InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1	3-aminobenzenesulfonate	C6H6NO3S	m-aminobenzenesulfonic acid		chebi:22493		beilstein	3906214;	;gmelin	329525;	;formula	C6H6NO3S
chebi:69039		chebi:8921		Rutarin		Rutarin	C20H24O10	InChI=1S/C21H26O9/c1-4-11-14(23)15(24)16(25)20(27-11)30-19-17-9(5-6-13(22)29-17)7-10-8-12(21(2,3)26)28-18(10)19/h5-7,11-12,14-16,20,23-26H,4,8H2,1-3H3/t11-,12?,14-,15+,16-,20+/m1/s1	CC[C@H]1O[C@@H](Oc2c3OC(Cc3cc3ccc(=O)oc23)C(C)(C)O)[C@H](O)[C@@H](O)[C@@H]1O	422.42570	C21H26O9	UGEGARJXBCPKLR-OLDVFUJYSA-N				cas	20320-81-4;	;kegg	C09309;	;knapsack	C00002496;	;pmid	21985060;	;formula	C21H26O9	C20H24O10
chebi:73318				Ala-Ala-Gly		A-A-G	AAG	RLMISHABBKUNFO-WHFBIAKZSA-N	L-Ala-L-Ala-Gly	InChI=1S/C8H15N3O4/c1-4(9)7(14)11-5(2)8(15)10-3-6(12)13/h4-5H,3,9H2,1-2H3,(H,10,15)(H,11,14)(H,12,13)/t4-,5-/m0/s1	C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(O)=O	217.22240	L-alanyl-L-alanylglycine	C8H15N3O4		chebi:47923		formula	C8H15N3O4
chebi:101519				LSM-12882		InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21-,22-,23-/m1/s1	C25H35N3O6	YDHXSWOLXDIZHC-OXFDMBILSA-N	C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC	473.563		chebi:24995		lincs	LSM-12882;	;formula	C25H35N3O6
chebi:99157				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(4-phenoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid		WUYMKGAOXGWOLL-JJJJLYANSA-N	C23H27NO8S	477.529	InChI=1S/C23H27NO8S/c25-16-13-24(21-11-8-19(12-23(26)27)32-22(21)15-30-14-16)33(28,29)20-9-6-18(7-10-20)31-17-4-2-1-3-5-17/h1-7,9-10,16,19,21-22,25H,8,11-15H2,(H,26,27)/t16-,19+,21+,22-/m1/s1	C1C[C@H]2[C@@H](COC[C@@H](CN2S(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@@H]1CC(=O)O		chebi:35618		lincs	LSM-10536;	;formula	C23H27NO8S
chebi:133682				glycocholic acid glucuronide anion		glycocholic acid glucuronide anions	glycocholate glucuronide		chebi:50160		
chebi:52398				aryloxyketone		aryloxyketones		chebi:52395		
chebi:71107				N-henicosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		InChI=1S/C44H87NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-39(48)45-36(34-53-44-43(52)42(51)41(50)38(33-46)54-44)40(49)37(47)31-28-25-22-20-19-21-24-27-30-35(2)3/h35-38,40-44,46-47,49-52H,4-34H2,1-3H3,(H,45,48)/t36-,37+,38+,40-,41+,42-,43+,44+/m0/s1	VRJGMRRHBJEUSO-IVPBISSQSA-N	C44H87NO9	CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	774.16290		chebi:70814		formula	C44H87NO9
chebi:70126				Stilbostemin F		3-[2-(3-hydroxy-2-methoxyphenyl)ethyl]-5-methoxy-2-methylphenol	InChI=1S/C17H20O4/c1-11-13(9-14(20-2)10-16(11)19)8-7-12-5-4-6-15(18)17(12)21-3/h4-6,9-10,18-19H,7-8H2,1-3H3	COc1cc(O)c(C)c(CCc2cccc(O)c2OC)c1	288.33830	XCEKLBSFNZXDES-UHFFFAOYSA-N	C17H20O4				pmid	21126060;	;formula	C17H20O4
chebi:70289				Torrubiellone D		C22H25NO5	InChI=1S/C22H25NO5/c1-2-15(14-24)7-5-3-4-6-8-19(26)20-21(27)18(23-22(20)28)13-16-9-11-17(25)12-10-16/h3-12,15,18,24-26H,2,13-14H2,1H3,(H,23,28)/b4-3+,7-5+,8-6+,20-19+	CCC(CO)\\C=C\\C=C\\C=C\\C(O)=C1/C(=O)NC(Cc2ccc(O)cc2)C1=O	383.43760	TVSMLVYMTMBUHC-KGPDSPOASA-N	(3E)-3-[(2E,4E,6E)-1-hydroxy-8-(hydroxymethyl)deca-2,4,6-trienylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione				pmid	21090800;	;formula	C22H25NO5
chebi:109163				1-[2-[(4-chlorophenyl)thio]-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester		WEIFSHCLPPCJAG-UHFFFAOYSA-N	355.881	C17H22ClNO3S	InChI=1S/C17H22ClNO3S/c1-3-22-17(21)13-8-10-19(11-9-13)16(20)12(2)23-15-6-4-14(18)5-7-15/h4-7,12-13H,3,8-11H2,1-2H3	CCOC(=O)C1CCN(CC1)C(=O)C(C)SC2=CC=C(C=C2)Cl		chebi:33575		lincs	LSM-20560;	;formula	C17H22ClNO3S
chebi:6130				ketorolac tromethamine		376.40370	Toradol	Sprix	[NH3+]C(CO)(CO)CO.[O-]C(=O)C1CCn2c1ccc2C(=O)c1ccccc1	C19H24N2O6	Acular	Dolac	BWHLPLXXIDYSNW-UHFFFAOYSA-N	Acuvail	InChI=1S/C15H13NO3.C4H11NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13;5-4(1-6,2-7)3-8/h1-7,11H,8-9H2,(H,18,19);6-8H,1-3,5H2	1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate	Lixidol				kegg	D00813;	;hmdb	HMDB14608;	;formula	C19H24N2O6;	;cas	74103-07-4;	;drugbank	DB00465;	;pmid	23199134	23098098	23992042	19663721	8863973	23016110	23302965;	;reaxys	6463165
chebi:79502				17beta-Hydroxy-2alpha-(methoxymethyl)-5alpha-androstan-3-one		C21H34O3	TXOICHCTMJMZFA-NSFMUAGPSA-N	COC[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)CC1=O	334.49290	InChI=1S/C21H34O3/c1-20-9-8-17-15(16(20)6-7-19(20)23)5-4-14-10-18(22)13(12-24-3)11-21(14,17)2/h13-17,19,23H,4-12H2,1-3H3/t13-,14-,15-,16-,17-,19-,20-,21-/m0/s1				kegg	C14978;	;formula	C21H34O3
chebi:80216				Phoenicoxanthin		InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t37-/m0/s1	CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C	580.83910	C40H52O3	Adonirubin	OOUTWVMJGMVRQF-NWYYEFBESA-N				kegg	C15967;	;knapsack	C00000929;	;formula	C40H52O3
chebi:7891				Paeonolide		Paeonolide	C20H28O12	IDZZECHGWAZTIB-NYBIBFQCSA-N	COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1	InChI=1S/C20H28O12/c1-8(21)10-4-3-9(28-2)5-12(10)31-20-18(27)16(25)15(24)13(32-20)7-30-19-17(26)14(23)11(22)6-29-19/h3-5,11,13-20,22-27H,6-7H2,1-2H3/t11-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1	460.430				cas	72520-92-4;	;kegg	C10715;	;knapsack	C00002705;	;formula	C20H28O12
chebi:109670				N-[4-[[2-(4-hydroxyphenyl)-1,3-dioxo-5-isoindolyl]oxy]phenyl]-2-thiophenecarboxamide		C1=CSC(=C1)C(=O)NC2=CC=C(C=C2)OC3=CC4=C(C=C3)C(=O)N(C4=O)C5=CC=C(C=C5)O	InChI=1S/C25H16N2O5S/c28-17-7-5-16(6-8-17)27-24(30)20-12-11-19(14-21(20)25(27)31)32-18-9-3-15(4-10-18)26-23(29)22-2-1-13-33-22/h1-14,28H,(H,26,29)	456.472	C25H16N2O5S	ZRMKNWYOYJXOFR-UHFFFAOYSA-N				lincs	LSM-21098;	;formula	C25H16N2O5S
chebi:9073				secobarbital		secobarbital	238.28300	Seconal	5-allyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione	5-(1-methylbutyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione	secobarbitone	KQPKPCNLIDLUMF-UHFFFAOYSA-N	quinalbarbitone	C12H18N2O3	CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O	5-allyl-5-(1-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione	(+-)-secobarbital	InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)	5-allyl-5-(1-methylbutyl)barbituric acid	secobarbitalum	5-(pentan-2-yl)-5-(prop-2-en-1-yl)-pyrimidine-2,4,6(1H,3H,5H)-trione				wikipedia	Secobarbital;	;beilstein	225330;	;kegg	D00430;	;hmdb	HMDB14562;	;formula	C12H18N2O3;	;gmelin	283703;	;cas	76-73-3;	;drugbank	DB00418;	;reaxys	225330
chebi:36674				phenazine		180.20540	phenazine	9,10-diazaanthracene	acridizine	C12H8N2	PCNDJXKNXGMECE-UHFFFAOYSA-N	c1ccc2nc3ccccc3nc2c1	azophenylene	dibenzo-p-diazine	InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H	dibenzopyrazine	dibenzoparadiazine				wikipedia	Phenazine;	;beilstein	126500;	;gmelin	201469;	;formula	C12H8N2;	;cas	92-82-0;	;reaxys	126500;	;pmid	24482022;	;metacyc	CPD-12873
chebi:33398				platinum(3+)		FTDZDYKQOAOCRU-UHFFFAOYSA-N	[Pt+3]	platinum(3+)	platinum(3+) ion	platinum(III) cation	195.07800	Pt	InChI=1S/Pt/q+3	Pt(3+)				gmelin	251430;	;formula	Pt
chebi:69385				tuberostemonine N		[H][C@]1(C[C@H](C)C(=O)O1)[C@]1([H])C[C@]2([H])[C@@]3([H])[C@@H](C)C(=O)O[C@@]3([H])[C@H](CC)[C@@]3([H])CCCCN1[C@@]23[H]	(2S,7aR,8R,8aS,11R,11aS,11bR,11cR)-8-Ethyl-11-methyl-2-[(2S,4S)-4-methyl-5-oxotetrahydro-2-furanyl]dodecahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(2H)-one	375.50170	InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12+,13+,14+,15+,16-,17-,18+,19+,20-/m0/s1	C22H33NO4	GYOGHROCTSEKDY-ISVJHBHWSA-N				pmid	21902195;	;formula	C22H33NO4
chebi:39807				(2S)-2-ethylpiperidine		C7H15N	(2S)-2-ethylpiperidine	113.20074	InChI=1S/C7H15N/c1-2-7-5-3-4-6-8-7/h7-8H,2-6H2,1H3/t7-/m0/s1	QBBKKFZGCDJDQK-ZETCQYMHSA-N	[H]N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[H]	2-ETHYLPIPERIDINE				pdbechem	2EP;	;formula	C7H15N
chebi:115666				2-[(3-methyl-4-oxo-2-quinazolinyl)thio]-N-phenylacetamide		KPELHUIWVYZRKU-UHFFFAOYSA-N	CN1C(=O)C2=CC=CC=C2N=C1SCC(=O)NC3=CC=CC=C3	InChI=1S/C17H15N3O2S/c1-20-16(22)13-9-5-6-10-14(13)19-17(20)23-11-15(21)18-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,18,21)	325.387	C17H15N3O2S				lincs	LSM-27123;	;formula	C17H15N3O2S
chebi:61682				ubiquinol-8		ubiquinol-8	COc1c(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c(O)c1OC	729.12530	ubiquinol(8)	LOJUQFSPYHMHEO-SGHXUWJISA-N	InChI=1S/C49H76O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34,50-51H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+	2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,4-diol	reduced coenzyme Q8	C49H76O4		chebi:17976		reaxys	14244780;	;formula	C49H76O4;	;metacyc	CPD-9956
chebi:86268				2-nitrotyrosine		RCZUDMZUWULMID-UHFFFAOYSA-N	2-nitrotyrosine	InChI=1S/C9H10N2O5/c10-7(9(13)14)3-5-1-2-6(12)4-8(5)11(15)16/h1-2,4,7,12H,3,10H2,(H,13,14)	NC(Cc1ccc(O)cc1[N+]([O-])=O)C(O)=O	226.18610	C9H10N2O5		chebi:86267	chebi:88313		reaxys	2868089;	;formula	C9H10N2O5
chebi:81359				Hydroxy-gamma-sanshool		C18H27NO2	CRPPMKFSMRODIQ-JDXPBYPHSA-N	289.41250	C\\C=C\\C=C\\C=C/CC\\C=C\\C=C\\C(=O)NCC(C)(C)O	InChI=1S/C18H27NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h4-9,12-15,21H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8-,13-12+,15-14+		chebi:29348		kegg	C17827;	;formula	C18H27NO2
chebi:70221				Dichotomide XIII, (rel)-		C23H25N3O6	CCCCOC(=O)CC[C@H](NC(=O)c1cc2c3ccccc3[nH]c2c(n1)C(C)=O)C(O)=O	InChI=1S/C23H25N3O6/c1-3-4-11-32-19(28)10-9-17(23(30)31)26-22(29)18-12-15-14-7-5-6-8-16(14)24-21(15)20(25-18)13(2)27/h5-8,12,17,24H,3-4,9-11H2,1-2H3,(H,26,29)(H,30,31)/t17-/m0/s1	GKBSOIHLWSOULK-KRWDZBQOSA-N	439.46110				pmid	21090796;	;formula	C23H25N3O6
chebi:62332				alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GalpNAc		Gala1-3(Fuca1-2)Galb1-3GalNAcb	alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc	alphaFuc1-2(alphaGal1-3)betaGal1-3betaGalNAc	6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose	Galalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcbeta	blood group B type 4 tetrasaccharide	alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosamine	C26H45NO20	UTKJZGYXPDLBQS-AARMIUGASA-N	InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)15(35)10(5-30)44-26(22)45-20-11(27-7(2)31)23(40)42-9(4-29)14(20)34/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15-,16+,17-,18-,19+,20+,21-,22+,23+,24-,25+,26-/m0/s1	alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosamine	691.63020	alphaGal1-3(alphaFuc1-2)betaGal1-3betaGalNAc	alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GalNAc		chebi:62678		pmid	1609521	10442639	7521740	25568069;	;formula	C26H45NO20
chebi:105664				N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,3-dimethyl-2-oxo-5-benzimidazolesulfonamide		C18H18N4O4S2	InChI=1S/C18H18N4O4S2/c1-4-26-11-5-7-13-16(9-11)27-17(19-13)20-28(24,25)12-6-8-14-15(10-12)22(3)18(23)21(14)2/h5-10H,4H2,1-3H3,(H,19,20)	CCOC1=CC2=C(C=C1)N=C(S2)NS(=O)(=O)C3=CC4=C(C=C3)N(C(=O)N4C)C	418.493	QTUHMOVIXHCTLH-UHFFFAOYSA-N				lincs	LSM-17027;	;formula	C18H18N4O4S2
chebi:102947				LSM-14293		YDHXSWOLXDIZHC-QREOPNFFSA-N	C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21+,22-,23-/m1/s1	473.563		chebi:24995		lincs	LSM-14293;	;formula	C25H35N3O6
chebi:63578		chebi:31712		iopromide		DGAIEPBNLOQYER-UHFFFAOYSA-N	iopromide	N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-[(methoxyacetyl)amino]-N-methylisophthalamide	N,N'-Bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(2-methoxyacetamido)-N-methylisophthalamide	COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I	InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)	791.11190	iopromidum	Ultravist	C18H24I3N3O8	iopromida		chebi:35779		wikipedia	Iopromide;	;cas	73334-07-3;	;lincs	LSM-5134;	;kegg	D01893;	;hmdb	HMDB41910;	;formula	C18H24I3N3O8;	;beilstein	7085608;	;patent	DE2909439	US4364921;	;pmid	21877755	21159465	20921088	21623210	21943940	21529272	20890877	22178894	21039317	21545991	21141818	22028567	20412314;	;reaxys	7085608
chebi:92909				2-amino-6-methyl-4-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one		InChI=1S/C9H13N5O/c1-3-4-13-7(15)6(2)5-14-9(13)11-8(10)12-14/h5H,3-4H2,1-2H3,(H2,10,12)	C9H13N5O	CCCN1C(=O)C(=CN2C1=NC(=N2)N)C	207.233	UQDVRVNMIJAGRK-UHFFFAOYSA-N				lincs	LSM-3155;	;formula	C9H13N5O
chebi:89290				PC(20:3(8Z,11Z,14Z)/18:3(6Z,9Z,12Z))		GPCho(20:3/18:3)	Lecithin	RIDIYDAFPMEWTP-AFNUAFPGSA-N	PC(38:6)	PC aa C38:6	1-Homo-g-linolenoyl-2-g-linolenoyl-sn-glycero-3-phosphocholine	GPCho(20:3w6/18:3w6)	806.105	PC(20:3n6/18:3n6)	Phosphatidylcholine(20:3n6/18:3n6)	Phosphatidylcholine(20:3/18:3)	PC(20:3/18:3)	C46H80NO8P	GPCho(20:3n6/18:3n6)	1-Homo-gamma-linolenoyl-2-gamma-linolenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(20:3w6/18:3w6)	PC(20:3w6/18:3w6)	(2-{[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(38:6)	GPCho(38:6)	InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-26,29,31,44H,6-13,18-19,23,27-28,30,32-43H2,1-5H3/b16-14-,17-15-,22-20-,24-21-,26-25-,31-29-/t44-/m1/s1		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08403;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H80NO8P;	;pmid	24023812
chebi:65896				FD-211		C\\C=C\\C1OC(\\C=C\\C)C2=CC(O)C(=O)OC12	InChI=1S/C13H16O4/c1-3-5-10-8-7-9(14)13(15)17-12(8)11(16-10)6-4-2/h3-7,9-12,14H,1-2H3/b5-3+,6-4+	C13H16O4	236.26370	3-hydroxy-5,7-di[(1E)-prop-1-en-1-yl]-3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-one	DXYMGZNZFBKDCX-GGWOSOGESA-N		chebi:18946	chebi:35681		reaxys	7297870;	;formula	C13H16O4;	;pmid	7706120
chebi:46081		chebi:5099	chebi:46079		fluconazole		fluconazole	RFHAOTPXVQNOHP-UHFFFAOYSA-N	fluconazolum	Diflucan	C13H12F2N6O	Biozole	2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL	InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2	306.27080	OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F	Elazor	fluconazol	Triflucan	2-(2,4-difluorophenyl)-1,3-bis-(1H-1,2,4-triazol-1-yl)propan-2-ol	2,4-difluoro-alpha,alpha-bis(1H-1,2,4-triazol-1-ylmethyl)benzyl alcohol		chebi:38582	chebi:26878		wikipedia	Fluconazole;	;lincs	LSM-2106;	;kegg	D00322;	;formula	306.27080	C13H12F2N6O;	;cas	86386-73-4;	;patent	US4404216	GB2099818;	;pdbechem	TPF;	;reaxys	7311650;	;beilstein	4269710;	;hmdb	HMDB14342;	;drugbank	DB00196;	;pmid	16822276	23793863	11366931	23171950
chebi:4647				dipivefrin hydrochloride		dipivefrin HCl	4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diyl bis(2,2-dimethylpropanoate) hydrochloride	2-{3,4-bis[(2,2-dimethylpropanoyl)oxy]phenyl}-2-hydroxy-N-methylethanaminium chloride	C19H30ClNO5	InChI=1S/C19H29NO5.ClH/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6;/h8-10,13,20-21H,11H2,1-7H3;1H	1-(3',4'-dipivaloyloxyphenyl)-2-methylamino-1-ethanol hydrochloride	VKFAUCPBMAGVRG-UHFFFAOYSA-N	Cl.CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1	dipivefrine HCl	387.89800	dipivefrine hydrochloride				beilstein	6458483;	;drugbank	DB00449;	;kegg	D01017;	;formula	C19H30ClNO5;	;cas	64019-93-8
chebi:119514				4-[[[(2S,3R)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C29H37N3O5	PFCOQLZGWKMRNP-XMERXJNXSA-N	InChI=1S/C29H37N3O5/c1-19-15-32(20(2)18-33)28(34)25-13-24(22-7-5-4-6-8-22)14-30-27(25)37-26(19)17-31(3)16-21-9-11-23(12-10-21)29(35)36/h7,9-14,19-20,26,33H,4-6,8,15-18H2,1-3H3,(H,35,36)/t19-,20-,26-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	507.622		chebi:22723		lincs	LSM-30961;	;formula	C29H37N3O5
chebi:132874				mono[2-(carboxymethyl)hexyl] phthalate		1,2-Benzenedicarboxylic acid, 1-(2-(carboxymethyl)hexyl) ester	C16H20O6	C(C1=C(C=CC=C1)C(=O)OCC(CC(=O)O)CCCC)(=O)O	308.327	phthalic acid 1-(2-(carboxymethyl)hexyl) ester	InChI=1S/C16H20O6/c1-2-3-6-11(9-14(17)18)10-22-16(21)13-8-5-4-7-12(13)15(19)20/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,17,18)(H,19,20)	CCNOZWPVQWCJFK-UHFFFAOYSA-N	2-({[2-(carboxymethyl)hexyl]oxy}carbonyl)benzoic acid	mono-2-(carboxymethyl)hexyl phthalate		chebi:35692	chebi:132610		cas	82975-93-7;	;reaxys	26026109;	;formula	C16H20O6;	;pmid	15664359
chebi:36644				glycooctaosylceramide				chebi:36520		formula	
chebi:88333				dafadine O		393.437	C22H23N3O4	InChI=1S/C22H23N3O4/c1-27-18-3-2-4-19(13-18)28-15-20-14-21(24-29-20)22(26)25-11-7-17(8-12-25)16-5-9-23-10-6-16/h2-6,9-10,13-14,17H,7-8,11-12,15H2,1H3	C1(=NOC(=C1)COC=2C=C(C=CC2)OC)C(=O)N3CCC(CC3)C4=CC=NC=C4	{5-[(3-methoxyphenoxy)methyl]-1,2-oxazol-3-yl}[4-(pyridin-4-yl)piperidin-1-yl]methanone	OQGAXKQYQAYFPV-UHFFFAOYSA-N		chebi:35618		pmid	22057127;	;formula	C22H23N3O4;	;reaxys	25668405
chebi:125605				(3-propyl-1H-indol-5-yl)methanesulfonic acid		WYFJNQLEVJHNQH-UHFFFAOYSA-N	InChI=1S/C12H15NO3S/c1-2-3-10-7-13-12-5-4-9(6-11(10)12)8-17(14,15)16/h4-7,13H,2-3,8H2,1H3,(H,14,15,16)	C12H15NO3S	CCCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)O	253.319				lincs	LSM-37151;	;formula	C12H15NO3S
chebi:128107				(1S,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		447.502	C26H26FN3O3	COC1=CC=C(C=C1)CN2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@H]2CO)C(=O)NC5=CC=C(C=C5)F	FQKXBUVFPMCKHZ-ISJGIBHGSA-N	InChI=1S/C26H26FN3O3/c1-33-20-12-6-17(7-13-20)14-29-23-15-30(26(32)28-19-10-8-18(27)9-11-19)22-5-3-2-4-21(22)25(23)24(29)16-31/h2-13,23-25,31H,14-16H2,1H3,(H,28,32)/t23-,24+,25+/m0/s1				lincs	LSM-39663;	;formula	C26H26FN3O3
chebi:79556				16alpha-Hydroxycorticosterone		11beta,16alpha,21-Trihydroxypregn-4-ene-3,20-dione	WPZNCXVXQMWZQE-FDNLDUMUSA-N	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@@H]2C(=O)CO	362.45990	C21H30O5	InChI=1S/C21H30O5/c1-20-6-5-12(23)7-11(20)3-4-13-14-8-15(24)19(17(26)10-22)21(14,2)9-16(25)18(13)20/h7,13-16,18-19,22,24-25H,3-6,8-10H2,1-2H3/t13-,14-,15+,16-,18+,19+,20-,21-/m0/s1				kegg	C15034;	;formula	C21H30O5
chebi:8268				Plenolin		ICKWITMQEROMDG-ZIXXKTFOSA-N	Plenolin	264.317	C[C@H]1[C@@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H]2O)OC1=O	C15H20O4	InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3/t7-,8+,9+,10-,12-,13+,15+/m1/s1		chebi:37667		cas	34257-95-9;	;kegg	C09531;	;knapsack	C00003352;	;formula	C15H20O4
chebi:105033				2-(4-bromophenyl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)acetamide		354.266	InChI=1S/C14H16BrN3OS/c1-14(2,3)12-17-18-13(20-12)16-11(19)8-9-4-6-10(15)7-5-9/h4-7H,8H2,1-3H3,(H,16,18,19)	C14H16BrN3OS	CC(C)(C)C1=NN=C(S1)NC(=O)CC2=CC=C(C=C2)Br	JFOYUQSYQBSSIB-UHFFFAOYSA-N		chebi:22160		lincs	LSM-16396;	;formula	C14H16BrN3OS
chebi:61149				2,3-dihydro-3-oxoanthranilic acid		RVCNGLBZLLWEIQ-UHFFFAOYSA-N	NC1C(=O)C=CC=C1C(O)=O	InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,6H,8H2,(H,10,11)	6-amino-5-oxocyclohexa-1,3-diene-1-carboxylic acid	C7H7NO3	153.13540		chebi:33709	chebi:25754		formula	C7H7NO3
chebi:110869				(3R,9R,10R)-16-amino-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N)[C@@H](C)CO)C)CNC	C22H37N3O4	407.548	InChI=1S/C22H37N3O4/c1-15-13-25(16(2)14-26)22(27)19-11-18(23)8-9-20(19)29-17(3)7-5-6-10-28-21(15)12-24-4/h8-9,11,15-17,21,24,26H,5-7,10,12-14,23H2,1-4H3/t15-,16+,17-,21+/m1/s1	XRGBJGDCXQTJDT-WOYCLPQFSA-N		chebi:24995		lincs	LSM-22313;	;formula	C22H37N3O4
chebi:29644				N-Heptanoylhomoserine lactone		InChI=1S/C11H19NO3/c1-2-3-4-5-6-10(13)12-9-7-8-15-11(9)14/h9H,2-8H2,1H3,(H,12,13)/t9-/m0/s1	213.274	C11H19NO3	N-Heptanoylhomoserine lactone	CCCCCCC(=O)N[C@H]1CCOC1=O	FTMZLSDESAOPSZ-VIFPVBQESA-N		chebi:51569		kegg	C11844;	;formula	C11H19NO3
chebi:62081				1,1-diunsubstituted alkanesulfonate		1,1-di-unsubstituted alkanesulfonates	1,1-di-unsubstituted alkanesulfonate	94.09000	1,1-diunsubstituted alkanesulfonates	[H]C([H])([*])S([O-])(=O)=O	CH2O3SR		chebi:22318		kegg	C15521;	;metacyc	Alkanesulfonates;	;formula	CH2O3SR
chebi:98442				1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		RYHWAKGNXXOPFN-LAPQFRIASA-N	459.540	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C	C23H33N5O5	InChI=1S/C23H33N5O5/c1-13-10-24-14(2)12-32-19-9-17(25-23(30)26-21-15(3)27-33-16(21)4)7-8-18(19)22(29)28(5)11-20(13)31-6/h7-9,13-14,20,24H,10-12H2,1-6H3,(H2,25,26,30)/t13-,14+,20-/m1/s1		chebi:24995		lincs	LSM-9821;	;formula	C23H33N5O5
chebi:61208				anileridine dihydrochloride		anileridine HCl	anileridine hydrochloride	425.39200	Leritine	ethyl 1-(4-aminophenethyl)-4-phenylisonipecotate dihydrochloride	N-beta-(p-aminophenyl)ethylnormeperidine dihydrochloride	N-(beta-(p-aminophenyl)ethyl)-4-phenyl-4-carbethoxypiperidine dihydrochloride	anileridine 2HCl	1-[2-(4-ammoniophenyl)ethyl]-4-(ethoxycarbonyl)-4-phenylpiperidinium dichloride	ethyl 1-(p-aminophenethyl)-4-phenylisonipecotate dihydrochloride	C22H30Cl2N2O2	InChI=1S/C22H28N2O2.2ClH/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18;;/h3-11H,2,12-17,23H2,1H3;2*1H	ZYTHLJLPPSSDIP-UHFFFAOYSA-N	ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate dihydrochloride	Cl.Cl.CCOC(=O)C1(CCN(CCc2ccc(N)cc2)CC1)c1ccccc1				cas	129-74-8;	;drugbank	DB00913;	;kegg	D02089;	;reaxys	3797267;	;formula	C22H30Cl2N2O2
chebi:94063				N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-2-propenamide		C22H25N3O3	BWDQBBCUWLSASG-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=CN2)CCN(CCO)CC3=CC=C(C=C3)C=CC(=O)NO	InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)	379.453				lincs	LSM-4665;	;formula	C22H25N3O3
chebi:130319				N-[(2R,3S)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C30H37N5O6	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@@H](C)CO	KBNILDCQMNAARZ-DGUDUIIESA-N	563.646	InChI=1S/C30H37N5O6/c1-18-15-35(19(2)17-36)29(38)24-14-23(31-27(37)13-22-9-7-6-8-10-22)11-12-25(24)40-26(18)16-34(5)30(39)32-28-20(3)33-41-21(28)4/h6-12,14,18-19,26,36H,13,15-17H2,1-5H3,(H,31,37)(H,32,39)/t18-,19-,26-/m0/s1		chebi:22160		lincs	LSM-41868;	;formula	C30H37N5O6
chebi:2615				Altersolanol A		336.294	COc1cc(O)c2C(=O)C3=C([C@@H](O)[C@](C)(O)[C@H](O)[C@H]3O)C(=O)c2c1	C16H16O8	VSMBLBOUQJNJIL-JJXSEGSLSA-N	Altersolanol A	InChI=1S/C16H16O8/c1-16(23)14(21)10-9(13(20)15(16)22)12(19)8-6(11(10)18)3-5(24-2)4-7(8)17/h3-4,13-15,17,20-23H,1-2H3/t13-,14+,15+,16-/m0/s1		chebi:132198		cas	22268-16-2;	;kegg	C10296;	;knapsack	C00002791;	;formula	C16H16O8
chebi:83498				ranitidine N-oxide		CNC(NCCSCc1ccc(CN(C)(C)=O)o1)=C[N+]([O-])=O	330.40300	N-{2-[({5-[(dimethylnitroryl)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-N'-methyl-2-nitroethene-1,1-diamine	C13H22N4O4S	InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3	DFJVUWAHTQPQCV-UHFFFAOYSA-N				pmid	6271798	7645303	9210451;	;formula	C13H22N4O4S;	;reaxys	8395193
chebi:127238				N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-2-azetidinyl]methyl]-2-pyridinecarboxamide		388.463	InChI=1S/C23H24N4O2/c28-16-21-22(18-8-2-1-3-9-18)20(27(21)15-17-7-6-11-24-13-17)14-26-23(29)19-10-4-5-12-25-19/h1-13,20-22,28H,14-16H2,(H,26,29)/t20-,21-,22+/m1/s1	SYVBQOCIBBMOLP-VSKRKVRLSA-N	C23H24N4O2	C1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2CO)CC3=CN=CC=C3)CNC(=O)C4=CC=CC=N4				lincs	LSM-38798;	;formula	C23H24N4O2
chebi:104126				N-[3-(trifluoromethyl)phenyl]-4-quinazolinamine		InChI=1S/C15H10F3N3/c16-15(17,18)10-4-3-5-11(8-10)21-14-12-6-1-2-7-13(12)19-9-20-14/h1-9H,(H,19,20,21)	C15H10F3N3	VCOMYMMMFREKQC-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C(F)(F)F	289.256				lincs	LSM-15483;	;formula	C15H10F3N3
chebi:17772		chebi:11075	chebi:12085	chebi:18803	chebi:2008		(S)-tetrahydrocolumbamine		(S)-tetrahydrocolumbamine	341.40096	[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(O)cc21	(13aS)-5,8,13,13a-tetrahydro-3,9,10-trimethoxy-6H-Dibenzo[a,g]quinolizin-2-ol	(13aS)-3,9,10-trimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolin-2-ol	(13aS)-5,8,13,13a-tetrahydro-3,9,10-trimethoxy-6H-dibenzo[a,g]quinolizin-2-ol	(S)-Tetrahydrocolumbamine	Isocorypalmine	C20H23NO4	KDFKJOFJHSVROC-INIZCTEOSA-N	5,8,13,13a-Tetrahydrocolumbamine	InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1				cas	483-34-1;	;kegg	C04118;	;knapsack	C00025632;	;reaxys	4717587;	;formula	C20H23NO4
chebi:67055				lysophosphatidylcholine 16:2		491.30117	C24H46NO7P	LysoPC(16:2)	LPC(16:2)	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	LPC 16:2	lysophosphatidylcholine(16:2)	LysoPC16:2		chebi:60479		formula	C24H46NO7P
chebi:66997				N-(eicosanoyl)eicosasphinganine		C40H81NO3	InChI=1S/C40H81NO3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h38-39,42-43H,3-37H2,1-2H3,(H,41,44)/t38-,39+/m0/s1	DHC-A 20:0/20:0	N-icosanoyl-C20-sphinganine	N-eicosanoyleicosasphinganine	N-eicosanoyl-C20-sphinganine	N-icosanoylicosasphinganine	N-(icosanoyl)icosasphinganine	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC	N-(eicosanoyl)-eicosasphinganine	BBLDSJNPGVGCBM-ZESVVUHVSA-N	624.07600	N-[(2S,3R)-1,3-dihydroxyeicosan-2-yl]eicosanamide	Cer(d20:0/20:0)	N-[(2S,3R)-1,3-dihydroxyicosan-2-yl]icosanamide		chebi:71984		formula	C40H81NO3;	;lipid_maps_instance	LMSP02020025
chebi:32592				barium dihydroxide		Ba(OH)2	barium(2+) hydroxide	InChI=1S/Ba.2H2O/h;2*1H2/q+2;;/p-2	171.34168	[OH-].[OH-].[Ba++]	caustic baryta	RQPZNWPYLFFXCP-UHFFFAOYSA-L	Aetzbaryt	Bariumhydroxid	barium hydroxide lime	barium(II) hydroxide	barium dihydroxide	BaH2O2				cas	17194-00-2;	;gmelin	846955;	;formula	BaH2O2
chebi:109151				N-(2-furanylmethyl)-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2-thiophenecarboxamide		YRBQBGKDZJVSBA-UHFFFAOYSA-N	CC1=CC=CC2=C1NC(=O)C(=C2)CN(CC3=CC=CO3)C(=O)C4=CC=CS4	InChI=1S/C21H18N2O3S/c1-14-5-2-6-15-11-16(20(24)22-19(14)15)12-23(13-17-7-3-9-26-17)21(25)18-8-4-10-27-18/h2-11H,12-13H2,1H3,(H,22,24)	C21H18N2O3S	378.446				lincs	LSM-20548;	;formula	C21H18N2O3S
chebi:29486				4-Benzyloxybenzyl alcohol		214.260	OCc1ccc(OCc2ccccc2)cc1	C14H14O2	4-Benzyloxybenzyl alcohol	InChI=1S/C14H14O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2	OEBIVOHKFYSBPE-UHFFFAOYSA-N		chebi:59859		cas	836-43-1;	;kegg	C11834;	;formula	C14H14O2
chebi:62222				4-methyl-3-oxopentanoate		CC(C)C(=O)CC([O-])=O	129.13390	ZXLSKTZECNUVIS-UHFFFAOYSA-M	beta-ketoisocaproate	4-methyl-3-oxopentanoate	3-oxo-4-methylpentanoate	InChI=1S/C6H10O3/c1-4(2)5(7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1	beta-oxo-4-methylcaproate	C6H9O3		chebi:35757		metacyc	CPD-7030;	;formula	C6H9O3
chebi:131003				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		539.667	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	VXKDMLCNRLNBMM-VHFRWLAGSA-N	C29H41N5O5	InChI=1S/C29H41N5O5/c1-21-17-34(22(2)20-35)29(37)25-16-24(31-28(36)8-11-33-12-14-38-15-13-33)4-5-26(25)39-27(21)19-32(3)18-23-6-9-30-10-7-23/h4-7,9-10,16,21-22,27,35H,8,11-15,17-20H2,1-3H3,(H,31,36)/t21-,22-,27-/m1/s1				lincs	LSM-42551;	;formula	C29H41N5O5
chebi:121311				3-(2-furanylmethyl)-2-phenyl-1,2-dihydroquinazolin-4-one		YPIADJABWAASFX-UHFFFAOYSA-N	InChI=1S/C19H16N2O2/c22-19-16-10-4-5-11-17(16)20-18(14-7-2-1-3-8-14)21(19)13-15-9-6-12-23-15/h1-12,18,20H,13H2	C19H16N2O2	304.343	C1=CC=C(C=C1)C2NC3=CC=CC=C3C(=O)N2CC4=CC=CO4				lincs	LSM-32754;	;formula	C19H16N2O2
chebi:91668				(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one		270.367	DNXHEGUUPJUMQT-GUZDXLFXSA-N	C[C@]12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O	C18H22O2	InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14?,15?,16?,18-/m0/s1				lincs	LSM-1506;	;formula	C18H22O2
chebi:36885				20-oxo steroid		20-oxo steroids		chebi:35789		formula	
chebi:96240				(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-2-[[methyl(5-pyrimidinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C25H33N5O3	InChI=1S/C25H33N5O3/c1-17(2)6-7-20-8-22-24(28-11-20)33-23(14-29(5)13-21-9-26-16-27-10-21)18(3)12-30(25(22)32)19(4)15-31/h8-11,16-19,23,31H,12-15H2,1-5H3/t18-,19+,23+/m1/s1	KVTAKNNJYPDOHV-MSYCTHLASA-N	451.562	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)C)O[C@H]1CN(C)CC3=CN=CN=C3)[C@@H](C)CO		chebi:35618		lincs	LSM-7619;	;formula	C25H33N5O3
chebi:104759				4-fluoro-N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		565.699	InChI=1S/C28H40FN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20+,21-,27+/m1/s1	OPIQAKQROYPQNZ-RBZJZWSTSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC	C28H40FN3O6S		chebi:24995		lincs	LSM-16122;	;formula	C28H40FN3O6S
chebi:37144		chebi:34737	chebi:18720		epichlorohydrin		3-chloro-1,2-epoxypropane	2,3-epoxypropyl chloride	chloromethyloxirane	1-Chloro-2,3-epoxypropane	ClCC1CO1	2-(chloromethyl)oxirane	(RS)-3-chloro-1,2-epoxypropane	alpha-epichlorohydrin	C3H5ClO	(chloromethyl)ethylene oxide	Epichlorohydrin	InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2	92.52390	BRLQWZUYTZBJKN-UHFFFAOYSA-N	gamma-chloropropylene oxide		chebi:32955		wikipedia	Epichlorohydrin;	;beilstein	79785;	;kegg	C14449;	;hmdb	HMDB34232;	;gmelin	164180;	;formula	92.52390	C3H5ClO;	;um-bbd_compid	c0077;	;cas	13403-37-7	106-89-8;	;patent	US2011054197;	;reaxys	79785;	;pmid	20547378	8586023	17441735
chebi:9424				Tecomine		QGCAKXUASFKRJA-NRPADANISA-N	C11H17NO	179.259	C[C@H]1[C@@H]2CN(C)C[C@H](C)C2=CC1=O	InChI=1S/C11H17NO/c1-7-5-12(3)6-10-8(2)11(13)4-9(7)10/h4,7-8,10H,5-6H2,1-3H3/t7-,8-,10-/m0/s1	Tecomine				cas	6878-83-7;	;kegg	C09988;	;knapsack	C00001983;	;formula	C11H17NO
chebi:110813				4-chloro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C23H30ClN3O5S	InChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-21-11-18(26-33(29,30)19-8-5-17(24)6-9-19)7-10-20(21)23(28)27(3)13-22(15)31-4/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16+,22-/m1/s1	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C	496.021	JZMVFBXUMGVJNA-ZMPRRUGASA-N		chebi:24995		lincs	LSM-22257;	;formula	C23H30ClN3O5S
chebi:84275				trichloro(docosyl)silane		ADBSXCRGUFFLBC-UHFFFAOYSA-N	C22H45Cl3Si	444.03700	trichloro(docosyl)silane	InChI=1S/C22H45Cl3Si/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(23,24)25/h2-22H2,1H3	CCCCCCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl				reaxys	8054446;	;formula	C22H45Cl3Si;	;pmid	25518943
chebi:114512				6-[(2-ethylphenyl)sulfamoyl]-N-(2-furanylmethyl)-4-oxo-1H-quinoline-3-carboxamide		C23H21N3O5S	451.497	CCC1=CC=CC=C1NS(=O)(=O)C2=CC3=C(C=C2)NC=C(C3=O)C(=O)NCC4=CC=CO4	InChI=1S/C23H21N3O5S/c1-2-15-6-3-4-8-20(15)26-32(29,30)17-9-10-21-18(12-17)22(27)19(14-24-21)23(28)25-13-16-7-5-11-31-16/h3-12,14,26H,2,13H2,1H3,(H,24,27)(H,25,28)	AGDUKHOZICPDPX-UHFFFAOYSA-N				lincs	LSM-25973;	;formula	C23H21N3O5S
chebi:102180				LSM-13538		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)C5=CC=CC=C5N2C)[C@H](C)CO	VHDWJFVGOVHSLC-CTWZREHQSA-N	InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(26-14-8-9-15-27(26)35(32)4)25-13-7-6-12-24(25)21-42-29(22)19-34(3)43(39,40)30-17-11-10-16-28(30)41-5/h6-17,22-23,29,37H,18-21H2,1-5H3/t22-,23+,29-/m0/s1	C33H39N3O6S	605.747		chebi:46867		lincs	LSM-13538;	;formula	C33H39N3O6S
chebi:109448				3-(methanesulfonamido)benzoic acid methyl ester		COC(=O)C1=CC(=CC=C1)NS(=O)(=O)C	C9H11NO4S	229.254	UQIOKJVVJMHUTP-UHFFFAOYSA-N	InChI=1S/C9H11NO4S/c1-14-9(11)7-4-3-5-8(6-7)10-15(2,12)13/h3-6,10H,1-2H3		chebi:36054		lincs	LSM-20846;	;formula	C9H11NO4S
chebi:63237				(9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid		9(R)-HpOTrE	9(R)-HPOT	RWKJTIHNYSIIHW-RWUWUJKWSA-N	9(R)-HPOTE	310.42840	CC\\C=C/C\\C=C/C=C/[C@@H](CCCCCCCC(O)=O)OO	InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m0/s1	(9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid	C18H30O4	(10E,12Z,15Z)-(9R)-9-hydroperoxyoctadeca-10,12,15-trienoic acid		chebi:63238		pmid	18439634	20043865	18031288;	;formula	C18H30O4;	;reaxys	15859474
chebi:29112		chebi:565	chebi:11186	chebi:566	chebi:18959		1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate		QKMBYNRMPRKVTO-MNOVXSKESA-N	O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)CNc1ccccc1C(O)=O	1-(2-Carboxyphenylamino)-1'-deoxy-D-ribulose 5'-phosphate	C12H16NO9P	1-[(2-carboxyphenyl)amino]-1-deoxy-5-O-phosphono-D-ribulose	InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/t10-,11+/m1/s1	349.23050	1-(2-carboxyphenylamino)-1-deoxy-D-erythro-pent-2-ulose 5-(dihydrogen phosphate)				cas	5962-18-5;	;kegg	C01302	C10528;	;knapsack	C00007450;	;formula	C12H16NO9P
chebi:122860				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		599.556	C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	DCKQIPUZKHPVQM-PWGWJTMSSA-N	InChI=1S/C30H28F3N3O7/c31-30(32,33)17-2-4-18(5-3-17)35-29(39)36-19-6-8-23-21(10-19)22-11-20(42-26(14-37)28(22)43-23)12-27(38)34-13-16-1-7-24-25(9-16)41-15-40-24/h1-10,20,22,26,28,37H,11-15H2,(H,34,38)(H2,35,36,39)/t20-,22-,26+,28+/m0/s1	C30H28F3N3O7				lincs	LSM-34303;	;formula	C30H28F3N3O7
chebi:92525				N-(4-chloro-2,5-dimethoxyphenyl)-5-cyclopropyl-3-isoxazolecarboxamide		C15H15ClN2O4	InChI=1S/C15H15ClN2O4/c1-20-13-6-10(14(21-2)5-9(13)16)17-15(19)11-7-12(22-18-11)8-3-4-8/h5-8H,3-4H2,1-2H3,(H,17,19)	322.744	FMWABCRYNLCXOJ-UHFFFAOYSA-N	COC1=CC(=C(C=C1NC(=O)C2=NOC(=C2)C3CC3)OC)Cl				lincs	LSM-2658;	;formula	C15H15ClN2O4
chebi:123952				1-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C30H44N4O5	540.695	OWRRZEUGKXIWTQ-HIAVRWOZSA-N	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h6-8,12-15,17,21-23,28,35H,9-11,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22-,23+,28+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-35394;	;formula	C30H44N4O5
chebi:48535				aryloxypyrimidine		aryloxypyrimidines		chebi:35618		formula	
chebi:79999				XCT 790		596.42500	COc1cc(ccc1OCc1ccc(cc1C(F)(F)F)C(F)(F)F)\\C=C(/C#N)C(=O)Nc1nnc(s1)C(F)(F)F	C23H13F9N4O3S	HQFNFOOGGLSBBT-AWNIVKPZSA-N	InChI=1S/C23H13F9N4O3S/c1-38-17-7-11(6-13(9-33)18(37)34-20-36-35-19(40-20)23(30,31)32)2-5-16(17)39-10-12-3-4-14(21(24,25)26)8-15(12)22(27,28)29/h2-8H,10H2,1H3,(H,34,36,37)/b13-6+		chebi:23247		cas	725247-18-7;	;kegg	C15641;	;formula	C23H13F9N4O3S
chebi:122416				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		PWRMKQUARCEQEU-DXIQSLLYSA-N	C1C[C@@H]([C@@H](O[C@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	C23H28N2O7S	476.545	InChI=1S/C23H28N2O7S/c26-13-22-19(25-23(27)17-6-9-20-21(12-17)31-15-30-20)8-7-18(32-22)10-11-24-33(28,29)14-16-4-2-1-3-5-16/h1-6,9,12,18-19,22,24,26H,7-8,10-11,13-15H2,(H,25,27)/t18-,19+,22+/m1/s1				lincs	LSM-33859;	;formula	C23H28N2O7S
chebi:30527		chebi:24042	chebi:5073		flavin		241.22550	C12H9N4O2R	Flavin	flavins	Cc1cc2nc3c(nc(=O)[nH]c3=O)n([*])c2cc1C				kegg	C00176;	;formula	C12H9N4O2R
chebi:31289				Bisdequalinium diacetate		C40H58N4.2C2H3O2	Bisdequalinium diacetate				cas	3785-44-2;	;kegg	D01509;	;formula	C40H58N4.2C2H3O2
chebi:92009				2-(2,3-dihydro-1,4-benzoxazin-4-yl)-8-methoxy-N-(phenylmethyl)-4-quinazolinamine		C24H22N4O2	IYXHYFRAECMMNU-UHFFFAOYSA-N	InChI=1S/C24H22N4O2/c1-29-21-13-7-10-18-22(21)26-24(27-23(18)25-16-17-8-3-2-4-9-17)28-14-15-30-20-12-6-5-11-19(20)28/h2-13H,14-16H2,1H3,(H,25,26,27)	COC1=CC=CC2=C1N=C(N=C2NCC3=CC=CC=C3)N4CCOC5=CC=CC=C54	398.458				lincs	LSM-1980;	;formula	C24H22N4O2
chebi:92293				1-[10-[3-[4-(2-hydroxyethyl)-1-piperidinyl]propyl]-2-phenothiazinyl]ethanone		BTFMCMVEUCGQDX-UHFFFAOYSA-N	410.574	InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3	CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)CCO	C24H30N2O2S				lincs	LSM-2355;	;formula	C24H30N2O2S
chebi:89730				cis-4-Decenedioic acid		Decenedioic acid	(4Z)-dec-4-enedioic acid	InChI=1S/C10H16O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1,3H,2,4-8H2,(H,11,12)(H,13,14)/b3-1-	200.232	Decenedioate	CXGDCGIPEJKSCK-IWQZZHSRSA-N	C10H16O4	C(CCCC/C=C\\CCC(=O)O)(O)=O		chebi:27208		cas	72879-22-2;	;hmdb	HMDB00603;	;formula	C10H16O4
chebi:77073				rhodomycin D(1+)		CADJZGPRUYOSGU-QWWLYEKJSA-O	CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC	rhodomycinone D	558.55320	(1S,3R,4R)-3-ethyl-3,5,10,12-tetrahydroxy-4-(methoxycarbonyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-azaniumyl-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside	rhodomycin D	InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/p+1/t10-,12-,14-,15-,21-,22+,28+/m0/s1	C28H32NO11				metacyc	CPD-15730;	;formula	C28H32NO11;	;pmid	9098063
chebi:104125				1-(4-bromophenyl)-3-[4-(2-fluorophenyl)-1-piperazinyl]-1-propanone		COYPQWFXZVIOEG-UHFFFAOYSA-N	InChI=1S/C19H20BrFN2O/c20-16-7-5-15(6-8-16)19(24)9-10-22-11-13-23(14-12-22)18-4-2-1-3-17(18)21/h1-8H,9-14H2	C19H20BrFN2O	391.278	C1CN(CCN1CCC(=O)C2=CC=C(C=C2)Br)C3=CC=CC=C3F		chebi:76224		lincs	LSM-15482;	;formula	C19H20BrFN2O
chebi:98024				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		431.569	WWIWLTDSUPVNED-JLHGSKIFSA-N	InChI=1S/C24H37N3O4/c1-16-13-25-17(2)15-31-21-11-10-19(26-23(28)18-8-6-5-7-9-18)12-20(21)24(29)27(3)14-22(16)30-4/h10-12,16-18,22,25H,5-9,13-15H2,1-4H3,(H,26,28)/t16-,17+,22+/m1/s1	C24H37N3O4	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-9403;	;formula	C24H37N3O4
chebi:30761				3-aminobenzoate		3-aminobenzoate	Nc1cccc(c1)C([O-])=O	InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1	XFDUHJPVQKIXHO-UHFFFAOYSA-M	C7H6NO2	136.12808	3-aminobenzoic acid, ion(1-)		chebi:22494		beilstein	1867698;	;cas	2906-33-4;	;gmelin	131189;	;formula	C7H6NO2
chebi:108573				2-(2-methoxyanilino)-8-[(3-methyl-1-piperidinyl)-oxomethyl]-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one		CC1CCCN(C1)C(=O)C2=CC3=C(C=C2)C(=O)N4C(=N3)SC(=N4)NC5=CC=CC=C5OC	449.527	KAODUXUKZKDUMM-UHFFFAOYSA-N	C23H23N5O3S	InChI=1S/C23H23N5O3S/c1-14-6-5-11-27(13-14)20(29)15-9-10-16-18(12-15)25-23-28(21(16)30)26-22(32-23)24-17-7-3-4-8-19(17)31-2/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3,(H,24,26)				lincs	LSM-19947;	;formula	C23H23N5O3S
chebi:53786				alverine hydrochloride		InChI=1S/C20H27N.ClH/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;/h3-8,11-14H,2,9-10,15-18H2,1H3;1H	C20H28ClN	Ethylbis(3-phenylpropyl)ammonium chloride	Cl.CCN(CCCc1ccccc1)CCCc1ccccc1	C20H27N.HCl	ZKRKHXXSBDSIKQ-UHFFFAOYSA-N	N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine hydrochloride	317.89600				cas	5982-87-6;	;drugbank	DB01616;	;formula	C20H27N.HCl	C20H28ClN
chebi:113855				1-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	470.585	JMXMRSKNTVHTGA-RKVPGOIHSA-N	InChI=1S/C21H34N4O6S/c1-13(2)22-21(28)23-17-9-7-8-16-19(17)31-18(11-24(5)32(6,29)30)14(3)10-25(20(16)27)15(4)12-26/h7-9,13-15,18,26H,10-12H2,1-6H3,(H2,22,23,28)/t14-,15-,18+/m1/s1	C21H34N4O6S		chebi:35618		lincs	LSM-25287;	;formula	C21H34N4O6S
chebi:82213				Haloxydine		MJAWMRVEIWPJRW-UHFFFAOYSA-N	Oc1c(Cl)c(F)nc(F)c1Cl	InChI=1S/C5HCl2F2NO/c6-1-3(11)2(7)5(9)10-4(1)8/h(H,10,11)	C5HCl2F2NO	199.97000				cas	2693-61-0;	;kegg	C19091;	;formula	C5HCl2F2NO
chebi:16957		chebi:14098	chebi:14128	chebi:23563	chebi:4442		deacetoxyvindoline		Desacetoxyvindoline	398.49538	C23H30N2O4	WNKDGPXNFMMOEJ-UCBRCEGISA-N	16-Methoxy-2,3-dihydro-3-hydroxy-N-methyltabersonine	[H][C@@]12N3CC[C@]11c4ccc(OC)cc4N(C)[C@@]1([H])[C@](O)(C[C@]2(CC)C=CC3)C(=O)OC	InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/t18-,19+,21-,22-,23+/m0/s1	Deacetoxyvindoline	methyl 3beta-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate		chebi:25248	chebi:26878		kegg	C02673;	;formula	C23H30N2O4
chebi:69786				shizukaol F		Methyl (2Z)-2-[(1S,13E,18S,19S,21R,22S,23S,26S,28R,29S,30R,33R,36R)-18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.1[25,29].0[1,23].0[4,34].0[19,21].0[22, 36].0[26,28].0[33,37]]heptatriaconta-4(34),13,25(37)-trien-32-ylidene]propanoate	C40H44O13	[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\\C(=C(\\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\\C=C(C)\\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O	InChI=1S/C40H44O13/c1-16-8-29(43)52-15-39(48)24-11-23(24)37(3)25(39)12-22-20(14-51-28(42)7-6-27(41)50-13-16)36(47)53-40(22)26(37)10-19-18-9-21(18)38(4)31(19)32(40)30(33(44)34(38)45)17(2)35(46)49-5/h8,18,21,23-26,32,34,45,48H,6-7,9-15H2,1-5H3/b16-8+,30-17-/t18-,21-,23-,24+,25-,26+,32+,34+,37+,38+,39+,40+/m1/s1	XOCHXEVAPBOSPH-RCNNXFIWSA-N	732.76960				pmid	21650224;	;formula	C40H44O13
chebi:52139				benzylpenicillin clemizole		Clemizole penicillin	clemizol-penicilina	1-{[1-(4-chlorobenzyl)-1H-benzimidazol-2-yl]methyl}pyrrolidinium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	Clemizolpenicillin	C16H17N2O4S.C19H21ClN3	C35H38ClN5O4S	GKPMEGXMKPQRTN-CBDIPHIASA-N	Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc23)cc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O	penicillin G clemizole	clemizolum penicillinum	clemizole penicilline	InChI=1S/C19H20ClN3.C16H18N2O4S/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22;1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h1-2,5-10H,3-4,11-14H2;3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t;11-,12+,14-/m.1/s1	1-{[1-(4-chlorobenzyl)-1H-benzimidazol-2-yl]methyl}pyrrolidinium 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate	clemizole penicillin	660.22500				beilstein	3895335;	;cas	6011-39-8;	;kegg	D07712;	;formula	C35H38ClN5O4S	C16H17N2O4S.C19H21ClN3
chebi:4608				dimethyl disulfide		2,3-dithiabutane	dimethyldisulfide	Dimethyl disulfide	WQOXQRCZOLPYPM-UHFFFAOYSA-N	InChI=1S/C2H6S2/c1-3-4-2/h1-2H3	dimethyl disulphide	94.20104	Methyl disulfide	(methyldisulfanyl)methane	C2H6S2	CSSC		chebi:35489		wikipedia	Methyl_disulfide;	;cas	624-92-0;	;kegg	C08371;	;hmdb	HMDB05879;	;gmelin	1581;	;formula	C2H6S2;	;beilstein	1730824;	;pmid	24768513	17942746	24701929	24897851;	;knapsack	C00001245;	;reaxys	1730824
chebi:129564				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide		C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC(=CC=C3)C(F)(F)F)O)O[C@@H]1CC(=O)NCCC4=CC=CC=C4	InChI=1S/C27H33F3N2O4/c28-27(29,30)21-8-4-7-20(13-21)15-32-16-22(33)17-35-18-25-24(32)10-9-23(36-25)14-26(34)31-12-11-19-5-2-1-3-6-19/h1-8,13,22-25,33H,9-12,14-18H2,(H,31,34)/t22-,23+,24-,25+/m1/s1	C27H33F3N2O4	506.558	OMSXRPOVUJZPFL-RCTAOEEJSA-N				lincs	LSM-41115;	;formula	C27H33F3N2O4
chebi:118895				2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[oxo(propylamino)methyl]amino]-2-oxanyl]-N-(2-phenylethyl)acetamide		CCCNC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CC(=O)NCCC2=CC=CC=C2	C20H31N3O4	UMDIUEAUIUREDG-KSZLIROESA-N	InChI=1S/C20H31N3O4/c1-2-11-22-20(26)23-17-9-8-16(27-18(17)14-24)13-19(25)21-12-10-15-6-4-3-5-7-15/h3-7,16-18,24H,2,8-14H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17+,18-/m0/s1	377.479				lincs	LSM-30344;	;formula	C20H31N3O4
chebi:92192				(7S)-7-acetamido-1,2,3-trimethoxy-6,7-dihydro-5H-dibenzo[5,3-b:1',2'-e][7]annulene-9-carboxylic acid		InChI=1S/C21H23NO6/c1-11(23)22-16-8-6-12-10-17(26-2)19(27-3)20(28-4)18(12)14-7-5-13(21(24)25)9-15(14)16/h5,7,9-10,16H,6,8H2,1-4H3,(H,22,23)(H,24,25)/t16-/m0/s1	385.411	C21H23NO6	ZAIRUODZMPTJLF-INIZCTEOSA-N	CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=C1C=C(C=C3)C(=O)O)OC)OC)OC		chebi:22160		lincs	LSM-2230;	;formula	C21H23NO6
chebi:2727				Anhydroglycinol		254.238	WYIDBNAGSMCMET-UHFFFAOYSA-N	Anhydroglycinol	3,9-Dihydroxypterocarpen	Oc1ccc2-c3oc4cc(O)ccc4c3COc2c1	InChI=1S/C15H10O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,16-17H,7H2	C15H10O4		chebi:26377		cas	67685-22-7;	;kegg	C10200;	;knapsack	C00002508;	;formula	C15H10O4
chebi:47954				beta-D-galacturonic acid		InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1	194.13940	C6H10O7	O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O	beta-D-galactopyranuronic acid	AEMOLEFTQBMNLQ-DTEWXJGMSA-N		chebi:4153		cas	14982-50-4;	;pdbechem	GTR;	;kegg	C08348;	;formula	C6H10O7;	;beilstein	1427743	8136236;	;reaxys	8136236
chebi:58481				(RS)-coclaurinium		C17H20NO3	286.34560	7-hydroxy-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolinium	LVVKXRQZSRUVPY-UHFFFAOYSA-O	InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1	COc1cc2CC[NH2+]C(Cc3ccc(O)cc3)c2cc1O				formula	C17H20NO3
chebi:110633				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		454.563	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3	C25H34N4O4	NNNVUZWVJCJNJO-GGUMNFRJSA-N	InChI=1S/C25H34N4O4/c1-17-13-29(14-21-8-6-7-11-26-21)18(2)16-33-23-10-9-20(27-19(3)30)12-22(23)25(31)28(4)15-24(17)32-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,27,30)/t17-,18-,24+/m1/s1		chebi:24995		lincs	LSM-22078;	;formula	C25H34N4O4
chebi:68780				chaetochromin A		(2R,2'S,3R,3'S)-5,5',6,6',8,8'-hexahydroxy-2,2',3,3'-tetramethyl-2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione	546.52140	RHNVLFNWDGWACV-BKUVIOGVSA-N	C30H26O10	C[C@H]1Oc2cc3c(c(O)cc(O)c3c(O)c2C(=O)[C@@H]1C)-c1c(O)cc(O)c2c(O)c3C(=O)[C@@H](C)[C@H](C)Oc3cc12	InChI=1S/C30H26O10/c1-9-11(3)39-19-5-13-21(15(31)7-17(33)23(13)29(37)25(19)27(9)35)22-14-6-20-26(28(36)10(2)12(4)40-20)30(38)24(14)18(34)8-16(22)32/h5-12,31-34,37-38H,1-4H3/t9-,10+,11-,12+				ctx	c6148;	;chemspider	48120;	;reaxys	6081190;	;formula	C30H26O10;	;pmid	2598307
chebi:62900				ethyl-dTTP		ethyl-TTP	gamma-ethyl thymidine triphosphate	510.22140	gamma-monoethyl 2'-deoxythymidine triphosphate	YYVRUAWQXSISCO-IVZWLZJFSA-N	C12H21N2O14P3	ethyl thymidine triphosphate	gamma-ethyl 2'-deoxythymidine triphosphate	ethyl 2'-deoxythymidine triphosphate	CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	gamma-monoethyl thymidine triphosphate	thymidine 5'-(P(3)-ethyl trihydrogen triphosphate)	InChI=1S/C12H21N2O14P3/c1-3-24-29(18,19)27-31(22,23)28-30(20,21)25-6-9-8(15)4-10(26-9)14-5-7(2)11(16)13-12(14)17/h5,8-10,15H,3-4,6H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)(H,13,16,17)/t8-,9+,10+/m0/s1				pmid	7753173;	;formula	C12H21N2O14P3
chebi:89451				PC(18:3(9Z,12Z,15Z)/22:0)		PC aa C40:3	Lecithin	PC(18:3w3/22:0)	GOHLCSOGBDQPMM-NOAWTOFZSA-N	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	1-a-Linolenoyl-2-behenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:3w3/22:0)	Phosphatidylcholine(18:3n3/22:0)	C48H90NO8P	GPCho(18:3n3/22:0)	PC(18:3/22:0)	1-alpha-Linolenoyl-2-behenoyl-sn-glycero-3-phosphocholine	PC(18:3n3/22:0)	Phosphatidylcholine(18:3/22:0)	(2-{[(2R)-2-(docosanoyloxy)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(40:3)	Phosphatidylcholine(40:3)	InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,26,46H,6-8,10,12-14,16,18-20,22-25,27-45H2,1-5H3/b11-9-,17-15-,26-21-/t46-/m1/s1	GPCho(40:3)	840.206	GPCho(18:3w3/22:0)	GPCho(18:3/22:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08216;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C48H90NO8P;	;pmid	24023812
chebi:107942				2-[[(2-ethoxyphenyl)-oxomethyl]amino]acetic acid [2-(2,6-dimethyl-1-piperidinyl)-2-oxoethyl] ester		InChI=1S/C20H28N2O5/c1-4-26-17-11-6-5-10-16(17)20(25)21-12-19(24)27-13-18(23)22-14(2)8-7-9-15(22)3/h5-6,10-11,14-15H,4,7-9,12-13H2,1-3H3,(H,21,25)	UXDCAKZKSINYGV-UHFFFAOYSA-N	C20H28N2O5	CCOC1=CC=CC=C1C(=O)NCC(=O)OCC(=O)N2C(CCCC2C)C	376.447		chebi:23643		lincs	LSM-19319;	;formula	C20H28N2O5
chebi:99023				1-[(2S,3R,6S)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(3-fluorophenyl)urea		FXPAFMKRDBMTQM-DFQSSKMNSA-N	InChI=1S/C21H25ClFN3O5S/c22-14-3-1-6-18(11-14)32(29,30)24-10-9-17-7-8-19(20(13-27)31-17)26-21(28)25-16-5-2-4-15(23)12-16/h1-6,11-12,17,19-20,24,27H,7-10,13H2,(H2,25,26,28)/t17-,19+,20+/m0/s1	C1C[C@H]([C@H](O[C@@H]1CCNS(=O)(=O)C2=CC(=CC=C2)Cl)CO)NC(=O)NC3=CC(=CC=C3)F	485.959	C21H25ClFN3O5S				lincs	LSM-10402;	;formula	C21H25ClFN3O5S
chebi:101422				LSM-12785		RWOMJVAVZPFCIF-BXOOBUKZSA-N	InChI=1S/C30H33N3O5S/c1-21-17-33(22(2)19-34)30(35)28-14-7-6-13-27(28)26-12-5-4-10-24(26)20-38-29(21)18-32(3)39(36,37)25-11-8-9-23(15-25)16-31/h4-15,21-22,29,34H,17-20H2,1-3H3/t21-,22+,29+/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C#N)[C@@H](C)CO	C30H33N3O5S	547.667		chebi:35358		lincs	LSM-12785;	;formula	C30H33N3O5S
chebi:101823				1-(3-methoxyphenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		NWXQZACELVQCTR-GOHWNWGWSA-N	InChI=1S/C28H40N4O5/c1-7-13-32-16-19(2)26(36-6)17-31(4)27(33)24-12-11-22(15-25(24)37-18-20(32)3)30-28(34)29-21-9-8-10-23(14-21)35-5/h8-12,14-15,19-20,26H,7,13,16-18H2,1-6H3,(H2,29,30,34)/t19-,20+,26+/m1/s1	C28H40N4O5	512.642	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)OC[C@@H]1C)C)OC)C		chebi:24995		lincs	LSM-13185;	;formula	C28H40N4O5
chebi:106205				N-[[(4R,5S)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		594.653	JDSMWWFCTGPOGF-GVNDJSPXSA-N	C31H31FN2O7S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@H](C)CO	InChI=1S/C31H31FN2O7S/c1-20-16-34(21(2)18-35)42(37,38)30-13-9-22(8-10-23-6-4-5-7-25(23)32)14-28(30)41-29(20)17-33(3)31(36)24-11-12-26-27(15-24)40-19-39-26/h4-7,9,11-15,20-21,29,35H,16-19H2,1-3H3/t20-,21-,29-/m1/s1				lincs	LSM-17566;	;formula	C31H31FN2O7S
chebi:85845				phosphatidylcholine O-32:0		phosphatidylcholine(O-32:0)	PC(O-32:0)	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	C40H82NO7P	PC O-32:0	GPCho(O-32:0)	720.055342		chebi:68489		formula	C40H82NO7P
chebi:122951				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		CTJBWDZBZUSCES-UKEKDYKDSA-N	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=C5F	C29H30FN3O6	InChI=1S/C29H30FN3O6/c1-37-20-9-6-18(7-10-20)32-29(36)33-19-8-11-25-22(12-19)23-13-21(38-26(16-34)28(23)39-25)14-27(35)31-15-17-4-2-3-5-24(17)30/h2-12,21,23,26,28,34H,13-16H2,1H3,(H,31,35)(H2,32,33,36)/t21-,23+,26-,28-/m0/s1	535.565				lincs	LSM-34394;	;formula	C29H30FN3O6
chebi:28447		chebi:21504	chebi:7112		N-acetyl-D-galactosamine 6-sulfate		N-acetyl-D-galactosamine 6-sulfate	C8H15NO9S	N-Acetyl-D-galactosamine 6-sulfate		chebi:24155		cas	157296-99-6;	;kegg	C04255;	;formula	C8H15NO9S
chebi:88418				PI(16:0/22:5(4Z,7Z,10Z,13Z,16Z))		Phosphatidylinositol(16:0/22:5w6)	PI(16:0/22:5n6)	PI(16:0/22:5)	InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,30,32,39,42-47,50-54H,3-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b13-11-,18-17-,21-20-,26-24-,32-30-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	1-Palmitoyl-2-osbondoyl-sn-glycero-3-phosphoinositol	[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(hexadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	Phosphatidylinositol(16:0/22:5)	885.114	PIno(16:0/22:5n6)	HNDKJAKTGIPBNM-YTQFFZBCSA-N	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	1-Hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(38:5)	1-Palmitoyl-2-docosapentaenoyl-sn-glycero-3-phosphoinositol	PI(38:5)	PIno(16:0/22:5)	PIno(16:0/22:5w6)	Phosphatidylinositol(38:5)	1-Hexadecanoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(16:0/22:5n6)	PI(16:0/22:5w6)	C47H81O13P		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09795;	;metacyc	Phosphatidylinositols;	;formula	C47H81O13P;	;pmid	20671299
chebi:125439				4-azido-5-iodo-2-methoxy-N-[2-methyl-1-(phenylmethyl)-3-pyrrolidinyl]benzamide		C20H22IN5O2	InChI=1S/C20H22IN5O2/c1-13-17(8-9-26(13)12-14-6-4-3-5-7-14)23-20(27)15-10-16(21)18(24-25-22)11-19(15)28-2/h3-7,10-11,13,17H,8-9,12H2,1-2H3,(H,23,27)	GIHUCRRFPFTSSY-UHFFFAOYSA-N	CC1C(CCN1CC2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3OC)N=[N+]=[N-])I	491.326				lincs	LSM-36930;	;formula	C20H22IN5O2
chebi:82188				SWEP		COC(=O)Nc1ccc(Cl)c(Cl)c1	220.05300	InChI=1S/C8H7Cl2NO2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12)	WOZQBERUBLYCEG-UHFFFAOYSA-N	C8H7Cl2NO2		chebi:23003		cas	1918-18-9;	;kegg	C19062;	;formula	C8H7Cl2NO2
chebi:66185				taiwanschirin D		530.56360	C28H34O10	(3Z)-2a-[methoxy(oxo)acetyl]-3-(2-methoxy-2-oxoethylidene)-5,6-dimethyl-2a,3,4,5,6,7-hexahydro-2H-1,9,11-trioxacycloocta[cd]-as-indacen-7-yl hexanoate	InChI=1S/C28H34O10/c1-6-7-8-9-20(29)38-23-16(3)15(2)10-17(11-21(30)33-4)28(26(31)27(32)34-5)13-35-25-22(28)18(23)12-19-24(25)37-14-36-19/h11-12,15-16,23H,6-10,13-14H2,1-5H3/b17-11-	CCCCCC(=O)OC1C(C)C(C)C\\C(=C\\C(=O)OC)C2(COc3c4OCOc4cc1c23)C(=O)C(=O)OC	CAOGJIYLLPIVFO-BOPFTXTBSA-N		chebi:51702	chebi:25248	chebi:87656	chebi:51848	chebi:37407		reaxys	8811894;	;formula	C28H34O10;	;pmid	11215493
chebi:70687				(+)-(3R)-1,7-bis(4-hydroxyphenyl)-(6E)-6-hepten-3-ol		InChI=1S/C19H22O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1,3,5-6,8-9,11-14,17,20-22H,2,4,7,10H2/b3-1+/t17-/m1/s1	4,4'-[(1E,5R)-5-hydroxyhept-1-ene-1,7-diyl]diphenol	HLWUXTFOZZSNLD-XKKXFUJGSA-N	298.37620	C19H22O3	O[C@H](CC\\C=C\\c1ccc(O)cc1)CCc1ccc(O)cc1		chebi:35681		reaxys	21038412;	;formula	C19H22O3
chebi:97138				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(5-pyrimidinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C24H33N5O4/c1-16-11-29(12-19-9-25-15-26-10-19)17(2)14-33-22-8-20(27-18(3)30)6-7-21(22)24(31)28(4)13-23(16)32-5/h6-10,15-17,23H,11-14H2,1-5H3,(H,27,30)/t16-,17+,23-/m1/s1	C24H33N5O4	UHUINQXCHIPGNT-SAHWJRBASA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3	455.551		chebi:24995		lincs	LSM-8517;	;formula	C24H33N5O4
chebi:75168				1-oleoyl-sn-glycero-3-phosphoethanolamine		1-(9Z)-octadecenoyl-sn-glycero-3-phosphoethanolamine	(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl (9Z)-octadec-9-enoate	Lysophosphatidylethanolamine(18:1)	PE(18:1(9Z)/0:0)	Lyso-PE(18:1/0:0)	InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1	PYVRVRFVLRNJLY-MZMPXXGTSA-N	(9Z-octadecenoyl)-lysophosphatidylethanolamine	PE(18:1/0:0)	Lysophosphatidylethanolamine(18:1/0:0)	1-18:1-lysophosphatidylethanolamine	1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine	LysoPE(18:1)	Lyso-PE(18:1)	479.58760	LysoPE(18:1/0:0)	LPE(18:1omega9/0:0)	LysoPE(18:1(9Z)/0:0)	1-C18:1(omega-9)-lysophosphatidylethanolamine	LPE(18:1/0:0)	Lysophosphatidylethanolamine(18:1omega9/0:0)	LysoPE(18:1omega9/0:0)	C23H46NO7P	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN	1-18:1-lysoPE	Lyso-PE(18:1omega9/0:0)	LPE(18:1)		chebi:29017		reaxys	6300739;	;hmdb	HMDB11506;	;metacyc	CPD-8355;	;formula	C23H46NO7P;	;lipid_maps_instance	LMGP02050004
chebi:17851		chebi:25101	chebi:14545	chebi:10591		m(7)G(5')pppAm		C27H36N10O23P4R(C5H7O6PR)n	m7G(5')pppAm	m(7)G(5')pppA(m)		chebi:37045	chebi:33699		kegg	C01972;	;metacyc	CPD-8628;	;formula	C27H36N10O23P4R(C5H7O6PR)n;	;pmid	670177	670176	833934	513196	6452534	627567	1194286
chebi:98418				3-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		455.548	InChI=1S/C25H33N3O5/c1-16-13-26-17(2)15-33-22-10-9-19(12-21(22)25(30)28(3)14-23(16)32-5)27-24(29)18-7-6-8-20(11-18)31-4/h6-12,16-17,23,26H,13-15H2,1-5H3,(H,27,29)/t16-,17-,23+/m1/s1	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C	OOHQDHOXZWVAAU-QZMQVMSPSA-N	C25H33N3O5		chebi:24995		lincs	LSM-9797;	;formula	C25H33N3O5
chebi:89168				DG(18:3(6Z,9Z,12Z)/18:1(9Z)/0:0)		Diacylglycerol(36:4)	DG(36:4)	DG(18:3w6/18:1w9)	(2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate	C39H68O5	Diacylglycerol	DG(18:3/18:1)	DAG(18:3/18:1)	Diglyceride	DAG(18:3w6/18:1w9)	DG(18:3n6/18:1n9)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])O	616.956	DAG(36:4)	DAG(18:3n6/18:1n9)	Diacylglycerol(18:3/18:1)	1-gamma-Linolenoyl-2-oleoyl-sn-glycerol	1-g-Linolenoyl-2-oleoyl-sn-glycerol	Diacylglycerol(18:3w6/18:1w9)	Diacylglycerol(18:3n6/18:1n9)	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,37,40H,3-10,12,14-16,21-22,24,26-36H2,1-2H3/b13-11-,19-17-,20-18-,25-23-/t37-/m0/s1	BMMVKOKTTXXULX-ZMIOHZPPSA-N		chebi:18035		hmdb	HMDB07276;	;pmid	20671299;	;formula	C39H68O5
chebi:69766				Brachystemin H		InChI=1S/C45H58N10O9/c1-4-25(2)38-43(62)48-24-37(57)49-26(3)44(63)54-18-10-16-34(54)41(60)51-32(21-28-23-47-30-15-9-8-14-29(28)30)39(58)52-33(22-36(46)56)45(64)55-19-11-17-35(55)42(61)50-31(40(59)53-38)20-27-12-6-5-7-13-27/h5-9,12-15,23,25-26,31-35,38,47H,4,10-11,16-22,24H2,1-3H3,(H2,46,56)(H,48,62)(H,49,57)(H,50,61)(H,51,60)(H,52,58)(H,53,59)/t25-,26-,31-,32-,33-,34-,35-,38-/m0/s1	cyclo(Pro-Phe-Ile-Gly-Ala-Pro-Trp-Asn)	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC1=O	C45H58N10O9	883.00360	IHTGVVXTXBFTBZ-GZLFKYFISA-N		chebi:23449		pmid	21634415;	;formula	C45H58N10O9
chebi:89357				PG(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))		PG(38:5)	GPG(18:1/20:4)	InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,41-42,45-46H,3-10,12,14-16,20,23,25-27,29,31-40H2,1-2H3,(H,49,50)/b13-11-,19-17-,21-18-,24-22-,30-28-/t41-,42+/m0/s1	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	Phosphatidylglycerol(18:1/20:4)	PG(18:1n9/20:4n6)	GPG(18:1n9/20:4n6)	Phosphatidylglycerol(18:1n9/20:4n6)	1-(9Z-Octadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-glycerol)	GPG(38:5)	797.052	C44H77O10P	PG(18:1/20:4)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid	RSNKLQLBLVVDIF-XNUJTNQASA-N	Phosphatidylglycerol(38:5)	GPG(18:1w9/20:4w6)	PG(18:1w9/20:4w6)	1-Oleoyl-2-arachidonoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(18:1w9/20:4w6)		chebi:17517		hmdb	HMDB10640;	;pmid	20671299;	;formula	C44H77O10P
chebi:97599				N-[(2S,4aR,12aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide		CC1=NN(C=C1NC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC4=C(C=C(C=C4)NC(=O)C5CCOCC5)C(=O)N3C)C	525.598	InChI=1S/C27H35N5O6/c1-16-21(14-31(2)30-16)29-25(33)13-19-5-6-22-24(38-19)15-37-23-7-4-18(12-20(23)27(35)32(22)3)28-26(34)17-8-10-36-11-9-17/h4,7,12,14,17,19,22,24H,5-6,8-11,13,15H2,1-3H3,(H,28,34)(H,29,33)/t19-,22+,24-/m0/s1	C27H35N5O6	KFDLRFOLOVMTJG-KWOQKUFVSA-N				lincs	LSM-8978;	;formula	C27H35N5O6
chebi:119591				N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridinecarboxamide		WYRLQFCCGHRJLO-PFPZSTESSA-N	563.667	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)C4=CC=CC=N4)[C@H](C)CO	InChI=1S/C30H33N3O6S/c1-21-18-33(22(2)20-34)40(36,37)29-15-12-24(9-8-23-10-13-25(38-4)14-11-23)17-27(29)39-28(21)19-32(3)30(35)26-7-5-6-16-31-26/h5-7,10-17,21-22,28,34H,18-20H2,1-4H3/t21-,22+,28+/m0/s1	C30H33N3O6S		chebi:25529		lincs	LSM-31037;	;formula	C30H33N3O6S
chebi:44666				2'-O-methylcytidine 5'-monophosphate		C10H16N3O8P	2'-O-methylcytidine 5'-phosphate	2'-O-methyl-CMP	InChI=1S/C10H16N3O8P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1	USRXKJOTSNCJMA-ZOQUXTDFSA-N	337.22310	2'-O-methylcytidine 5'-(dihydrogen phosphate)	CO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1ccc(N)nc1=O		chebi:39457		pdbechem	OMC;	;reaxys	705235;	;formula	C10H16N3O8P
chebi:68023				cudraflavone C		InChI=1S/C25H26O6/c1-13(2)5-8-16-20(28)12-21-22(23(16)29)24(30)18(9-6-14(3)4)25(31-21)17-10-7-15(26)11-19(17)27/h5-7,10-12,26-29H,8-9H2,1-4H3	2-(2,4-dihydroxy-phenyl)-5,7-dihydroxy-3,6-bis(3-methyl-2-butenyl)-4H-1-benzopyran-4-one	2',4',5,7-tetrahydroxy-3,6-bis(3-methyl-2-butenyl)flavone	CC(C)=CCc1c(O)cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c1O	422.47030	mulberrin	MUUDYSFWQUSAOO-UHFFFAOYSA-N	C25H26O6	2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-en-1-yl)-4H-chromen-4-one				cas	19275-47-9;	;reaxys	1334252;	;pmid	12391560	20628938	20020453	10821057	22344915	21941923	21401118	23835832	19686821;	;formula	C25H26O6;	;lipid_maps_instance	LMPK12110902
chebi:32687				piperonyl butoxide		alpha-[2-(2-butoxyethoxy)ethoxy]-4,5-(methylenedioxy)-2-propyltoluene	5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-1,3-benzodioxole	6-propylpiperonyl butyl diethylene glycol ether	InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3	(3,4-methylenedioxy-6-propylbenzyl) (butyl) diethylene glycol ether	CCCCOCCOCCOCc1cc2OCOc2cc1CCC	5-propyl-4-(2,5,8-trioxa-dodecyl)-1,3-benzodioxole	alpha-(2-(2-n-butoxyethoxy)-ethoxy)-4,5-methylenedioxy-2-propyltoluene	338.43850	butyl carbitol 6-propylpiperonyl ether	FIPWRIJSWJWJAI-UHFFFAOYSA-N	C19H30O5	(butylcarbityl)(6-propylpiperonyl)ether	2-(2-butoxyethoxy)ethyl 6-propylpiperonyl ether				cas	51-03-6;	;wikipedia	Piperonyl_Butoxide;	;kegg	D08383	C18880;	;beilstein	288063;	;formula	C19H30O5
chebi:90026				PS(18:2(9Z,12Z)/16:0)		DGTSDCHTRVSEKL-AOGDOVIASA-N	PS(18:2n6/16:0)	Phosphatidylserine(34:2)	(2S)-2-amino-3-({[(2R)-2-(hexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid	PSer(34:2)	Phosphatidylserine(18:2w6/16:0)	759.992	PSer(18:2w6/16:0)	1-Linoleoyl-2-palmitoyl-sn-glycero-3-phosphoserine	PS(18:2/16:0)	[H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N	Phosphatidylserine(18:2/16:0)	PSer(18:2/16:0)	PSer(18:2n6/16:0)	Phosphatidylserine(18:2n6/16:0)	C40H74NO10P	PS(34:2)	InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37H,3-10,12,14-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b13-11-,18-17-/t36-,37+/m1/s1	PS(18:2w6/16:0)		chebi:18303		hmdb	HMDB12398;	;pmid	20671299;	;formula	C40H74NO10P
chebi:28908		chebi:25360	chebi:5075		bambermycin		1583.56740	Bambermycine	Bambermycinum	Moenomycin a	C69H107N4O35P	Moenomycin A	Bambermycins [USAN]	Bambermycin	C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O[C@H](C(O)=O)[C@@](C)(O)[C@@H]2OC(N)=O)OP(O)(=O)OC[C@@H](OC\\C=C(/C)CC\\C=C\\C(C)(C)CCC(=C)C\\C=C(/C)CCC=C(C)C)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)NC1=C(O)CCC1=O	InChI=1S/C69H107N4O35P/c1-30(2)15-14-17-31(3)18-19-33(5)22-25-68(9,10)24-13-12-16-32(4)23-26-96-41(60(88)89)29-98-109(94,95)108-66-56(57(107-67(70)92)69(11,93)58(106-66)61(90)91)105-63-44(72-36(8)76)47(81)54(40(101-63)28-97-64-51(85)48(82)45(79)39(27-74)100-64)103-62-43(71-35(7)75)46(80)53(34(6)99-62)102-65-52(86)49(83)50(84)55(104-65)59(87)73-42-37(77)20-21-38(42)78/h13,15,18,23-24,34,39-41,43-58,62-66,74,77,79-86,93H,5,12,14,16-17,19-22,25-29H2,1-4,6-11H3,(H2,70,92)(H,71,75)(H,72,76)(H,73,87)(H,88,89)(H,90,91)(H,94,95)/b24-13+,31-18+,32-23+/t34-,39-,40-,41-,43-,44-,45-,46-,47-,48+,49+,50-,51-,52-,53-,54-,55+,56-,57-,58-,62+,63+,64-,65-,66-,69+/m1/s1	Bambermycins	Flavomycin	Flavophospholipol	PERZMHJGZKHNGU-JGYWJTCASA-N	Bambermicina	(2S,3S,4R,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methyl-5-({(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]tetrahydro-2H-pyran-2-yl}oxy)tetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl]oxy}-4-(carbamoyloxy)-6-({[(2R)-2-carboxy-2-{[(2E,6E,13E)-3,8,8,14,18-pentamethyl-11-methylenenonadeca-2,6,13,17-tetraen-1-yl]oxy}ethoxy](hydroxy)phosphoryl}oxy)-3-hydroxy-3-methyltetrahydro-2H-pyran-2-carboxylic acid	Moenomycin		chebi:24397		beilstein	5237474	3548899;	;cas	11015-37-5;	;kegg	D03050	C06765;	;formula	C69H107N4O35P;	;patent	US3674866
chebi:57794				dGTP(3-)		C10H13N5O13P3	InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-3/t4-,5+,6+/m0/s1	Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1	HAAZLUGHYHWQIW-KVQBGUIXSA-K	2'-deoxy-5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]guanosine	dGTP trianion	504.15720				formula	C10H13N5O13P3
chebi:119485				(2R,3S)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@H]1CNC)[C@@H](C)CO	C23H33N3O3	PFFBWYBXOPTHIK-FIKGOQFSSA-N	InChI=1S/C23H33N3O3/c1-16-14-26(17(2)15-27)23(28)20-11-19(10-9-18-7-5-4-6-8-18)12-25-22(20)29-21(16)13-24-3/h11-12,16-18,21,24,27H,4-8,13-15H2,1-3H3/t16-,17-,21-/m0/s1	399.527		chebi:35618		lincs	LSM-30933;	;formula	C23H33N3O3
chebi:60147				ammonium tetrachloroplatinate		Ammonium tetrachloroplatinate(II)	Diammonium tetrachloroplatinate	372.97300	QJIMNDWDOXTTBR-UHFFFAOYSA-L	InChI=1S/4ClH.2H3N.Pt/h4*1H;2*1H3;/q;;;;;;+2/p-2	Ammonium chloroplatinate(II)	Bis(ammonium) tetrachloroplatinate(2-)	Diammonium tetrachloroplatinate(2-)	ammonium (SP-4-1)-tetrachloridoplatinate(2-)	Ammonium chloroplatinate	Cl4H8N2Pt	[NH4+].[NH4+].Cl[Pt--](Cl)(Cl)Cl	ammonium tetrachloridoplatinate(II)	ammonium tetrachloridoplatinate(2-)	Ammonium platinous chloride				cas	13820-41-2;	;gmelin	79515;	;pmid	3122607;	;formula	Cl4H8N2Pt
chebi:69021				berkeleydione		RBGYOLFHIDJTOX-VMXKAMJHSA-N	C26H32O7	methyl (5aS,7R,9S,11R,11aS)-9-hydroxy-1,1,5,7,9,11a-hexamethyl-14-methylidene-3,8,10-trioxo-3,4,5a,6,7,8,9,10,11a,12-decahydro-7,11-methanocycloocta[4,5]cyclohepta[1,2-c]pyran-11(1H)-carboxylate	InChI=1S/C26H32O7/c1-13-15-11-18(27)33-22(3,4)16(15)9-10-24(6)17(13)12-23(5)14(2)26(24,21(30)32-8)20(29)25(7,31)19(23)28/h9,17,31H,2,10-12H2,1,3-8H3/t17-,23+,24-,25-,26-/m0/s1	COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3C(C)=C4CC(=O)OC(C)(C)C4=CC[C@]13C)C(=O)[C@](C)(O)C2=O	456.52810		chebi:25248	chebi:36130	chebi:67265	chebi:37668	chebi:26878		pmid	17970594	21916432	15012097	18237180;	;formula	C26H32O7;	;reaxys	9740878
chebi:94104				4-(2-chloro-10-phenoxazinyl)-N,N-diethyl-1-butanamine		CCN(CC)CCCCN1C2=CC=CC=C2OC3=C1C=C(C=C3)Cl	InChI=1S/C20H25ClN2O/c1-3-22(4-2)13-7-8-14-23-17-9-5-6-10-19(17)24-20-12-11-16(21)15-18(20)23/h5-6,9-12,15H,3-4,7-8,13-14H2,1-2H3	344.879	GYBXAGDWMCJZJK-UHFFFAOYSA-N	C20H25ClN2O				lincs	LSM-4710;	;formula	C20H25ClN2O
chebi:123923				4-chloro-N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		596.180	InChI=1S/C29H42ClN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21-,22-,28-/m0/s1	C29H42ClN3O6S	GOBHPVUGCFRQAG-STFWXSJUSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-35365;	;formula	C29H42ClN3O6S
chebi:95822				4-fluoro-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		C26H29FN4O5S	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=NC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	InChI=1S/C26H29FN4O5S/c1-17-14-31(18(2)16-32)26(33)23-12-20(19-8-10-28-11-9-19)13-29-25(23)36-24(17)15-30(3)37(34,35)22-6-4-21(27)5-7-22/h4-13,17-18,24,32H,14-16H2,1-3H3/t17-,18-,24+/m1/s1	OLGOXCLKPVLFFW-GGUMNFRJSA-N	528.598				lincs	LSM-7201;	;formula	C26H29FN4O5S
chebi:128860				(5S,8S)-8-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		ICBLCJRQBGPVQK-ROUUACIJSA-N	386.489	CC(C)C[C@H]1COCN2C(=CN=N2)CC[C@H](C(=O)N1)CC3=CC=C(C=C3)OC	InChI=1S/C21H30N4O3/c1-15(2)10-18-13-28-14-25-19(12-22-24-25)7-6-17(21(26)23-18)11-16-4-8-20(27-3)9-5-16/h4-5,8-9,12,15,17-18H,6-7,10-11,13-14H2,1-3H3,(H,23,26)/t17-,18-/m0/s1	C21H30N4O3		chebi:51683		lincs	LSM-40412;	;formula	C21H30N4O3
chebi:95418				(8S,9S)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		DSHPDBIZJLDJKA-AXHZCLLHSA-N	C25H37N5O5	InChI=1S/C25H37N5O5/c1-18-12-30(19(2)16-31)25(32)5-4-8-29-14-21(26-27-29)17-35-24(18)15-28(3)13-20-6-7-22-23(11-20)34-10-9-33-22/h6-7,11,14,18-19,24,31H,4-5,8-10,12-13,15-17H2,1-3H3/t18-,19-,24+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)N=N2)[C@@H](C)CO	487.593		chebi:24995		lincs	LSM-6797;	;formula	C25H37N5O5
chebi:82954				1,2-dipalmitoyl-sn-glycero-3-phospho-(1'D-myo-inositol-3',5'-bisphosphate)		C41H81O19P3	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	dipalmitoyl-L-alpha-phosphatidyl-D-myo-inositol 3,5-bisphosphate	970.99170	InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-41-37(45)39(58-61(47,48)49)36(44)40(38(41)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/t33-,36-,37-,38-,39-,40+,41-/m1/s1	UZMPYXSDDZXMAI-LNNNXZRXSA-N		chebi:16851		reaxys	8104723;	;formula	C41H81O19P3
chebi:120061				N-(4-cyclohexylphenyl)-2-(2-hydroxyethylthio)acetamide		293.426	InChI=1S/C16H23NO2S/c18-10-11-20-12-16(19)17-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-9,13,18H,1-5,10-12H2,(H,17,19)	C1CCC(CC1)C2=CC=C(C=C2)NC(=O)CSCCO	C16H23NO2S	MLMYFSLCGJWPBN-UHFFFAOYSA-N		chebi:13248		lincs	LSM-31504;	;formula	C16H23NO2S
chebi:80040				Spinosyn K		JVXKZYLRDBNKCL-KXRJSVEISA-N	C40H63NO10	717.92890	CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]1OC	InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41(5)6)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)38(45-7)37(44)23(4)48-40/h13-14,19,21-30,32-33,35,37-40,44H,9-12,15-18,20H2,1-8H3/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37+,38-,39-,40+/m1/s1		chebi:25106		kegg	C15708;	;formula	C40H63NO10
chebi:64174				carbovir triphosphate		(1S-cis)-triphosphoric acid, P-((4-(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)-2-cyclopenten-1-yl)methyl) ester	carbovir 5'-triphosphate	CQCAEOCIDCCJDQ-RQJHMYQMSA-N	487.19290	(-)-carbovir triphosphate	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C=C1	C11H16N5O11P3	[(1S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)cyclopent-2-en-1-yl]methyl tetrahydrogen triphosphate	InChI=1S/C11H16N5O11P3/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-25-29(21,22)27-30(23,24)26-28(18,19)20/h1-2,5-7H,3-4H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,12,14,15,17)/t6-,7+/m1/s1	(-)-carbovir 5'-triphosphate				cas	129941-14-6;	;pmid	12004286	11955063	22267465	19188387	14518039	2472136	1383219	11751124	19952374	17935070;	;formula	C11H16N5O11P3;	;reaxys	15808762
chebi:95550				2-fluoro-N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C28H29FN4O5S/c1-19-16-33(20(2)18-34)28(35)23-13-22(11-10-21-7-6-12-30-14-21)15-31-27(23)38-25(19)17-32(3)39(36,37)26-9-5-4-8-24(26)29/h4-9,12-15,19-20,25,34H,16-18H2,1-3H3/t19-,20-,25-/m0/s1	C28H29FN4O5S	QUERDMQYNZTGQF-RLSLOFABSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@@H](C)CO	552.619		chebi:35358		lincs	LSM-6929;	;formula	C28H29FN4O5S
chebi:110292				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		449.476	InChI=1S/C21H23NO8S/c1-28-13-3-5-15(6-4-13)31(26,27)22-12-2-7-18-16(8-12)17-9-14(10-20(24)25)29-19(11-23)21(17)30-18/h2-8,14,17,19,21-23H,9-11H2,1H3,(H,24,25)/t14-,17+,19-,21-/m1/s1	IEHAYHWJNYCLRG-JLGOVJKGSA-N	COC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)O	C21H23NO8S		chebi:35358		lincs	LSM-21741;	;formula	C21H23NO8S
chebi:75890				1,2-diacyl-sn-glycero-3-phospho-1'-(3'-O-L-alanyl)-sn-glycerol		C[C@H](N)C(=O)OC[C@H](O)COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O	C11H18NO11PR2		chebi:17511		formula	C11H18NO11PR2
chebi:94637				(2S,5S,6R)-3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenylethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		CC1([C@@H](N2[C@@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C	InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14+/m1/s1	334.392	C16H18N2O4S	JGSARLDLIJGVTE-DYEKYZERSA-N		chebi:17334		lincs	LSM-5595;	;formula	C16H18N2O4S
chebi:44454		chebi:44450	chebi:35130		3-nitro-L-tyrosine		(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid	L-3-nitrotyrosine	3-nitro-L-tyrosine	3-nitrotyrosine	226.18618	FBTSQILOGYXGMD-LURJTMIESA-N	N[C@@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O	InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1	C9H10N2O5		chebi:86269	chebi:83822		beilstein	2813157;	;formula	226.18618	C9H10N2O5;	;cas	621-44-3;	;drugbank	DB03867;	;pmid	8960880	10942159	20081197	15585307;	;reaxys	2813157
chebi:15543		chebi:9991	chebi:15311	chebi:27294		vinylacetyl-CoA		UATIGEHITDTAGF-CITAKDKDSA-N	3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(but-3-enoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)	But-3-enoyl-CoA	Vinylacetyl-CoA	C25H40N7O17P3S	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=C	835.60936	InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1	but-3-enoyl-CoA	3-Butenoyl-CoA		chebi:22961		kegg	C02331;	;formula	C25H40N7O17P3S
chebi:112113				1-[(5R,6S,9R)-8-(cyclopentylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3CCCC3)C)OC)C	488.664	InChI=1S/C27H44N4O4/c1-6-13-28-27(33)29-22-11-12-23-24(14-22)35-18-20(3)31(16-21-9-7-8-10-21)15-19(2)25(34-5)17-30(4)26(23)32/h11-12,14,19-21,25H,6-10,13,15-18H2,1-5H3,(H2,28,29,33)/t19-,20+,25-/m0/s1	MRCAHRJZOZLPQK-DFIYOIEZSA-N	C27H44N4O4		chebi:24995		lincs	LSM-23525;	;formula	C27H44N4O4
chebi:38844				2-diethylamino-6-methylpyrimidin-4(1H)-one		2-(Diethylamino)-6-methyl-1H-pyrimidin-4-one	NQCPECCCWDWTJJ-UHFFFAOYSA-N	2-(diethylamino)-6-methylpyrimidin-4(1H)-one	181.23502	C9H15N3O	CCN(CC)c1nc(=O)cc(C)[nH]1	InChI=1S/C9H15N3O/c1-4-12(5-2)9-10-7(3)6-8(13)11-9/h6H,4-5H2,1-3H3,(H,10,11,13)				beilstein	642602;	;cas	42487-72-9;	;formula	C9H15N3O
chebi:116717				2-[[1-oxo-2-(2-oxo-1,3-benzothiazol-3-yl)ethyl]amino]benzoic acid		C16H12N2O4S	328.344	InChI=1S/C16H12N2O4S/c19-14(17-11-6-2-1-5-10(11)15(20)21)9-18-12-7-3-4-8-13(12)23-16(18)22/h1-8H,9H2,(H,17,19)(H,20,21)	PWWSVIPEGABCJG-UHFFFAOYSA-N	C1=CC=C(C(=C1)C(=O)O)NC(=O)CN2C3=CC=CC=C3SC2=O		chebi:48470		lincs	LSM-28170;	;formula	C16H12N2O4S
chebi:127045				4,4,4-trifluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		536.587	InChI=1S/C27H35F3N4O4/c1-18-14-34(19(2)17-35)26(37)13-21-12-22(32-25(36)6-9-27(28,29)30)4-5-23(21)38-24(18)16-33(3)15-20-7-10-31-11-8-20/h4-5,7-8,10-12,18-19,24,35H,6,9,13-17H2,1-3H3,(H,32,36)/t18-,19+,24-/m0/s1	C27H35F3N4O4	SGONDPMGILSHIM-GLDPYIMESA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO				lincs	LSM-38608;	;formula	C27H35F3N4O4
chebi:48603				(S)-carnitinamide chloride		[Cl-].C[N+](C)(C)C[C@@H](O)CC(N)=O	(2S)-4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride	D-carnitinamide chloride	196.67486	C7H17N2O2.Cl	C7H17ClN2O2	MVOVUKIZAZCBRK-RGMNGODLSA-N	InChI=1S/C7H16N2O2.ClH/c1-9(2,3)5-6(10)4-7(8)11;/h6,10H,4-5H2,1-3H3,(H-,8,11);1H/t6-;/m0./s1		chebi:48601		beilstein	5779459;	;patent	EP1852416;	;formula	C7H17N2O2.Cl	C7H17ClN2O2
chebi:129389				[(1R)-2-[(2,5-difluorophenyl)methyl]-7-methoxy-1'-methyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		InChI=1S/C23H25F2N3O2/c1-27-11-23(12-27)13-28(9-14-7-15(24)3-6-18(14)25)20(10-29)22-21(23)17-5-4-16(30-2)8-19(17)26-22/h3-8,20,26,29H,9-13H2,1-2H3/t20-/m0/s1	RAWDMNVHMLCNBB-FQEVSTJZSA-N	C23H25F2N3O2	CN1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=C(C=CC(=C5)F)F	413.461				lincs	LSM-40940;	;formula	C23H25F2N3O2
chebi:75498				5-bromo-4-chloro-3-indolyl octanoate		5-bromo-4-chloro-3-indolyl caprylate	InChI=1S/C16H19BrClNO2/c1-2-3-4-5-6-7-14(20)21-13-10-19-12-9-8-11(17)16(18)15(12)13/h8-10,19H,2-7H2,1H3	5-bromo-4-chloroindoxyl caprylate	QTWMXGHFXBQNEJ-UHFFFAOYSA-N	372.68500	5-bromo-4-chloro-1H-indol-3-yl octanoate	5-bromo-4-chloroindoxyl octanoate	CCCCCCCC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12	C16H19BrClNO2		chebi:87657		formula	C16H19BrClNO2
chebi:107819				2-(2,4-dichlorophenyl)-3,5-dihydro-1H-pyrazolo[3,4-d]triazol-6-amine		271.106	InChI=1S/C9H8Cl2N6/c10-4-1-2-6(5(11)3-4)17-15-7-8(12)13-14-9(7)16-17/h1-3,15H,(H4,12,13,14,16)	LAPOBIMQKNWHKA-UHFFFAOYSA-N	C1=CC(=C(C=C1Cl)Cl)N2NC3=C(NN=C3N2)N	C9H8Cl2N6		chebi:23697		lincs	LSM-19196;	;formula	C9H8Cl2N6
chebi:57868				N-sulfo-D-glucosamine(1-)		OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O	C6H12NO8S	2-deoxy-2-(sulfonatoamino)-D-glucopyranose	N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamate	N-sulfo-D-glucosamine anion	258.22600	InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/p-1/t2-,3-,4-,5-,6?/m1/s1	N-sulfo-D-glucosamine	PRDZVHCOEWJPOB-IVMDWMLBSA-M		chebi:61660		metacyc	N-sulfo-D-glucosamine;	;formula	C6H12NO8S;	;pmid	22846255
chebi:92486				(5-hydroxy-1H-indol-2-yl)-(1H-indol-2-yl)methanone		InChI=1S/C17H12N2O2/c20-12-5-6-14-11(7-12)9-16(19-14)17(21)15-8-10-3-1-2-4-13(10)18-15/h1-9,18-20H	C1=CC=C2C(=C1)C=C(N2)C(=O)C3=CC4=C(N3)C=CC(=C4)O	C17H12N2O2	276.290	AALNCHNFTKRFEL-UHFFFAOYSA-N		chebi:46867		lincs	LSM-2606;	;formula	C17H12N2O2
chebi:131013				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-morpholinyl)ethanone		C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@@H]1CC(=O)N5CCOCC5	InChI=1S/C28H36N2O6/c31-22-18-30(17-21-6-8-24(9-7-21)35-23-4-2-1-3-5-23)26-11-10-25(36-27(26)20-34-19-22)16-28(32)29-12-14-33-15-13-29/h1-9,22,25-27,31H,10-20H2/t22-,25+,26+,27-/m1/s1	C28H36N2O6	496.596	MHHGGSJJSYEMDJ-LHIMOPHOSA-N		chebi:35618		lincs	LSM-42561;	;formula	C28H36N2O6
chebi:105287				N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-pyrazolyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]thio]acetamide		C28H26F3N5OS	WNOMREJUGNFCFB-UHFFFAOYSA-N	537.601	InChI=1S/C28H26F3N5OS/c1-16-8-10-19(11-9-16)14-36-18(3)24(17(2)35-36)32-23(37)15-38-27-33-25-21-7-5-4-6-20(21)12-13-22(25)26(34-27)28(29,30)31/h4-11H,12-15H2,1-3H3,(H,32,37)	CC1=CC=C(C=C1)CN2C(=C(C(=N2)C)NC(=O)CSC3=NC4=C(CCC5=CC=CC=C54)C(=N3)C(F)(F)F)C				lincs	LSM-16650;	;formula	C28H26F3N5OS
chebi:89272				PG(18:1(11Z)/16:0)		PYSDYMWMDIXQNB-GPJPVTGXSA-N	GPG(18:1/16:0)	Phosphatidylglycerol(18:1n7/16:0)	C40H77O10P	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	PG(18:1/16:0)	PG(34:1)	1-(11Z-Octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-glycerol)	GPG(34:1)	PG(18:1n7/16:0)	749.009	Phosphatidylglycerol(34:1)	InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13,15,37-38,41-42H,3-12,14,16-36H2,1-2H3,(H,45,46)/b15-13-/t37-,38+/m0/s1	Phosphatidylglycerol(18:1/16:0)	PG(18:1w7/16:0)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid	1-Vaccenoyl-2-palmitoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(18:1w7/16:0)	GPG(18:1n7/16:0)	GPG(18:1w7/16:0)		chebi:17517		hmdb	HMDB10615;	;pmid	20671299;	;formula	C40H77O10P
chebi:123544				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,5S,6R)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetamide		477.459	C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCC2=CC3=C(C=C2)OCO3)CO)NC(=O)NC4=C(C=CC(=C4)F)F	RFHDZNJROOVZQK-KUDFPVQQSA-N	InChI=1S/C23H25F2N3O6/c24-14-2-4-16(25)18(8-14)28-23(31)27-17-5-3-15(34-21(17)11-29)9-22(30)26-10-13-1-6-19-20(7-13)33-12-32-19/h1-2,4,6-8,15,17,21,29H,3,5,9-12H2,(H,26,30)(H2,27,28,31)/t15-,17+,21+/m1/s1	C23H25F2N3O6				lincs	LSM-34986;	;formula	C23H25F2N3O6
chebi:118039				2-[(2S,5R,6S)-5-[[(cyclopentylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(4-fluorophenyl)methyl]acetamide		407.480	YXHXOQQNNYPEQC-IPMKNSEASA-N	InChI=1S/C21H30FN3O4/c22-15-7-5-14(6-8-15)12-23-20(27)11-17-9-10-18(19(13-26)29-17)25-21(28)24-16-3-1-2-4-16/h5-8,16-19,26H,1-4,9-13H2,(H,23,27)(H2,24,25,28)/t17-,18+,19+/m0/s1	C21H30FN3O4	C1CCC(C1)NC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCC3=CC=C(C=C3)F				lincs	LSM-29488;	;formula	C21H30FN3O4
chebi:70928				N-(2-hydroxytetracosatetraenoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine		C46H85N2O7P	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O		chebi:70775		formula	C46H85N2O7P
chebi:67877				pedunculosumoside E		C34H42O22	ophioglonol 7-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-4'-O-beta-D-glucopyranoside	MGXHVYURWVASGT-JGKQFCEOSA-N	802.68410	2-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-5-hydroxy-3-(hydroxymethyl)-4-oxo-4H-chromen-7-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	InChI=1S/C34H42O22/c35-6-12-21(41)20-14(40)4-11(50-34-31(27(47)24(44)19(9-38)55-34)56-33-29(49)26(46)23(43)18(8-37)54-33)5-16(20)51-30(12)10-1-2-15(13(39)3-10)52-32-28(48)25(45)22(42)17(7-36)53-32/h1-5,17-19,22-29,31-40,42-49H,6-9H2/t17-,18-,19-,22-,23-,24-,25+,26+,27+,28-,29-,31-,32-,33+,34-/m1/s1	OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)oc(-c3ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c3)c(CO)c4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O		chebi:22798		pmid	21401115;	;formula	C34H42O22;	;reaxys	21523328
chebi:65960				gibberosin K		(2E)-1-[(1R*,5E,9S*,10S*)-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undec-5-en-10-yl]-4-hydroxy-4-methylpent-2-en-1-one	InChI=1S/C20H30O2/c1-14-7-6-8-15(2)16-13-20(5,17(16)10-9-14)18(21)11-12-19(3,4)22/h7,11-12,16-17,22H,2,6,8-10,13H2,1,3-5H3/b12-11+,14-7+/t16-,17-,20-/m0/s1	302.45100	HFOYWBKBWBSCMJ-CNEVOPABSA-N	[H][C@@]12C[C@](C)(C(=O)\\C=C\\C(C)(C)O)[C@@]1([H])CC\\C(C)=C\\CCC2=C	C20H30O2	(1S*,9R*,11S*,4E,13E)-15-hydroxyxeniphylla-4,8(19),13-trien-12 one		chebi:26878	chebi:17087		chemspider	23076670;	;reaxys	11209790;	;formula	C20H30O2;	;pmid	17917291
chebi:127458				4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol		C21H30N2O4S	YEHATWKIPRQBPF-XUVXKRRUSA-N	InChI=1S/C21H30N2O4S/c1-21(2,25)11-10-16-6-8-17(9-7-16)20-18-14-22(28(3,26)27)12-4-5-13-23(18)19(20)15-24/h6-9,18-20,24-25H,4-5,12-15H2,1-3H3/t18-,19+,20+/m0/s1	CC(C)(C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C)O	406.541				lincs	LSM-39016;	;formula	C21H30N2O4S
chebi:95121				[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate		InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10?/m1/s1	C1=NC2=C(C(=N1)N)N=CN2C3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O	347.222	UDMBCSSLTHHNCD-VTHZCTBJSA-N	C10H14N5O7P		chebi:26397		lincs	LSM-6386;	;formula	C10H14N5O7P
chebi:78182				1-alkyl-2-acyl-glycero-3-phosphate(2-)		1-alkyl-2-acyl-glycero-3-phosphate	[O-]P([O-])(=O)OCC(CO[*])OC([*])=O	C4H5O7PR2		chebi:78184		formula	C4H5O7PR2
chebi:106267				LSM-17628		NLMWZCLTQNAKQL-CBGDNZLLSA-N	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO	C23H30N4O5S	474.575	InChI=1S/C23H30N4O5S/c1-5-6-18-7-8-22-20(11-18)32-21(14-26(4)23(29)19-12-24-9-10-25-19)16(2)13-27(17(3)15-28)33(22,30)31/h5-12,16-17,21,28H,13-15H2,1-4H3/t16-,17-,21-/m1/s1		chebi:37622		lincs	LSM-17628;	;formula	C23H30N4O5S
chebi:61793				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-D-GlcNAc		XBSNXOHQOTUENA-KRAHZTDDSA-N	NeuAcalpha2,3Galbeta1-3[Fucalpha1-4]GlcNAc	sialyl Lewis A	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	InChI=1S/C31H52N2O23/c1-8-17(41)20(44)21(45)28(50-8)53-23-14(7-36)51-27(47)16(33-10(3)38)25(23)54-29-22(46)26(19(43)13(6-35)52-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27?,28-,29-,31-/m0/s1	sialyl Lewis a antigen	820.74420	C31H52N2O23	(Gal)1 (GlcNAc)1 (LFuc)1 (Neu5Ac)1	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose				kegg	G00257;	;pmid	15697247	16133831;	;formula	C31H52N2O23
chebi:71331				(E)-dehydrocyclopeptine		InChI=1S/C17H14N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-11H,1H3,(H,18,20)/b15-11+	FYVKHLSOIIPVEH-RVDMUPIBSA-N	(3E)-3-benzylidene-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione	CN1C(=O)c2ccccc2NC(=O)\\C1=C/c1ccccc1	(E)-3,10-dehydrocyclopeptine	C17H14N2O2	278.30530		chebi:71322		reaxys	754107;	;formula	C17H14N2O2
chebi:27478		chebi:23645	chebi:4444		deserpidine		Raunormine	11-demethoxyreserpine	recanescine	Deserpidine	578.65270	methyl (3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate	(3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester	CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1	11-desmethoxyreserpine	Harmonyl	C32H38N2O8	CVBMAZKKCSYWQR-WCGOZPBSSA-N	InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1	canescine		chebi:38481	chebi:25248	chebi:36054		wikipedia	Deserpidine;	;cas	131-01-1;	;kegg	C06541	D08194;	;formula	C32H38N2O8;	;beilstein	101820;	;drugbank	DB01089;	;knapsack	C00001712
chebi:72212				phosphatidylserine O-42:1(1-)		PS O-42:1	PS(O-42:1)	C48H93NO9P	phosphatidylserine(O-42:1)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	859.2271		chebi:68490		formula	C48H93NO9P
chebi:103044				3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide		427.492	C19H26FN3O5S	CN1CCN(CC1)C(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	InChI=1S/C19H26FN3O5S/c1-22-7-9-23(10-8-22)19(25)12-15-5-6-17(18(13-24)28-15)21-29(26,27)16-4-2-3-14(20)11-16/h2-6,11,15,17-18,21,24H,7-10,12-13H2,1H3/t15-,17-,18-/m1/s1	BAJOMULNWMTCGT-KBAYOESNSA-N		chebi:35358		lincs	LSM-14390;	;formula	C19H26FN3O5S
chebi:15862		chebi:23998	chebi:14228	chebi:4897	chebi:44361		ethylamine		QUSNBJAOOMFDIB-UHFFFAOYSA-N	45.08370	CCN	C2H7N	InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3	1-aminoethane	ETHANAMINE	aminoethane	ethanamine	Ethylamine		chebi:17062		wikipedia	Ethylamine;	;beilstein	505933;	;pdbechem	NEH;	;kegg	C00797;	;hmdb	HMDB13231;	;gmelin	897;	;formula	C2H7N;	;cas	75-04-7;	;reaxys	505933;	;pmid	11074065	10930630;	;metacyc	ETHANAMINE
chebi:69280				halisulfate 1, (rel)-		[Na+].[H][C@@]12CC=C(C)[C@H](C[C@@H](OS([O-])(=O)=O)[C@H](C)CCC\\C(C)=C\\Cc3cc(O)ccc3O)[C@@]1(C)CCCC2(C)C	C31H47NaO6S	570.75600	MWESFEYZPAHLCJ-NHDYRKAGSA-M	InChI=1S/C31H48O6S.Na/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(37-38(34,35)36)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6;/h11-12,14-15,19,23,26,28-29,32-33H,7-10,13,16-18,20H2,1-6H3,(H,34,35,36);/q;+1/p-1/b21-11+;/t23-,26+,28-,29+,31-;/m1./s1	rel-Sodium (2R,3R,7E)-9-(2,5-dihydroxyphenyl)-3,7-dimethyl-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-7-nonen-2-yl sulfate				pmid	21827183;	;formula	C31H47NaO6S
chebi:38459				oxindoles				chebi:74222		formula	
chebi:118845				2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		411.495	C23H29N3O4	InChI=1S/C23H29N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-9,12,16,19-21,27H,10-11,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19+,20-,21-/m1/s1	YNMAXJORQBUKHH-UMSONDCASA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3				lincs	LSM-30294;	;formula	C23H29N3O4
chebi:63311				mycinamicin VI(1+)		InChI=1S/C35H57NO11/c1-9-27-24(18-43-34-32(42)31(41)29(39)23(6)45-34)12-10-11-13-26(37)20(3)16-21(4)33(19(2)14-15-28(38)46-27)47-35-30(40)25(36(7)8)17-22(5)44-35/h10-15,19-25,27,29-35,39-42H,9,16-18H2,1-8H3/p+1/b12-10+,13-11+,15-14+/t19-,20+,21-,22+,23+,24+,25-,27+,29+,30+,31+,32+,33+,34+,35-/m0/s1	C35H58NO11	CC[C@H]1OC(=O)\\C=C\\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\C=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O	[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-beta-D-allopyranoside	mycinamicin VI cation	668.83510	ORPUAOXOPLNKNG-GEUQSOIWSA-O	mycinamicin VI				formula	C35H58NO11
chebi:74414				3-ureidoisobutyrate(1-)		3-ureidoisobutyrate	PHENTZNALBMCQD-UHFFFAOYSA-M	C5H9N2O3	3-(carbamoylamino)-2-methylpropanoate	CC(CNC(N)=O)C([O-])=O	145.13660	InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/p-1		chebi:35757		reaxys	4393966;	;formula	C5H9N2O3;	;metacyc	3-UREIDO-ISOBUTYRATE
chebi:76656				(2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA		(2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,15Z,18Z,21Z,24Z,27Z)-triaconta-2,15,18,21,24,27-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	1190.22000	InChI=1S/C51H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,30-31,38-40,44-46,50,61-62H,4,7,10,13,16,19-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/b6-5-,9-8-,12-11-,15-14-,18-17-,31-30+/t40-,44-,45-,46+,50-/m1/s1	LMOWYHIJZNHOAB-MYOGIKSTSA-N	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C51H82N7O17P3S		chebi:61910	chebi:51006		formula	C51H82N7O17P3S
chebi:17385		chebi:19600	chebi:1430		3-(4-hydroxyphenyl)lactic acid		InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)	2-Hydroxy-3-(4-hydroxyphenyl)propanoate	C9H10O4	OC(Cc1ccc(O)cc1)C(O)=O	beta-(4-Hydroxyphenyl)lactic acid	4-Hydroxyphenyllactic acid	DL-p-Hydroxyphenyllactic acid	p-Hydroxyphenyl lactic acid	182.17330	JVGVDSSUAVXRDY-UHFFFAOYSA-N	2-hydroxy-3-(4-hydroxyphenyl)propanoic acid	beta-(p-Hydroxyphenyl)lactic acid	2-Hydroxy-3-(p-hydroxyphenyl)propionic acid		chebi:52618		cas	306-23-0;	;kegg	C03672;	;hmdb	HMDB00755;	;formula	C9H10O4	182.17330;	;beilstein	2693719;	;agr	IND44688039;	;reaxys	2693719;	;metacyc	4-HYDROXYPHENYLLACTATE;	;pmid	22770225	20226379	22752168	8582432
chebi:112474				3-(2,4-dimethoxyphenyl)-1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		InChI=1S/C25H38N6O6/c1-17-13-30(18(2)15-32)24(33)7-6-10-31-19(12-26-28-31)16-37-23(17)14-29(3)25(34)27-21-9-8-20(35-4)11-22(21)36-5/h8-9,11-12,17-18,23,32H,6-7,10,13-16H2,1-5H3,(H,27,34)/t17-,18-,23-/m0/s1	518.607	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)[C@@H](C)CO	BYLZCNPQXPGOCE-BSRJHKFKSA-N	C25H38N6O6		chebi:24995		lincs	LSM-23886;	;formula	C25H38N6O6
chebi:70888				N-nonadecenoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	15-methyl-N-nonadecenoylhexadecasphing-4-enine-1-phosphocholine	C41H81N2O6P		chebi:70775		formula	C41H81N2O6P
chebi:97505				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide		BQXPJFPCKYJDQK-VSKRKVRLSA-N	InChI=1S/C24H28N4O4/c29-17-22-21(26-24(31)18-8-10-25-11-9-18)7-6-20(32-22)16-23(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-11,20-22,29H,12-17H2,(H,26,31)/t20-,21-,22+/m1/s1	436.504	C24H28N4O4	C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@H]3C=C[C@H]([C@@H](O3)CO)NC(=O)C4=CC=NC=C4				lincs	LSM-8884;	;formula	C24H28N4O4
chebi:17771		chebi:15298		trans-urocanate		[O-]C(=O)\\C=C\\c1c[nH]cn1	LOIYMIARKYCTBW-OWOJBTEDSA-M	137.11618	(2E)-3-(1H-imidazol-4-yl)prop-2-enoate	C6H5N2O2	trans-urocanate	InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/b2-1+	(E)-3-(imidazol-4-yl)propenoate		chebi:27247		beilstein	5735282;	;reaxys	5735282;	;formula	C6H5N2O2
chebi:7725				octanoyl-[acyl-carrier protein]		C8H15OSR	Octanoyl-[acp]	CCCCCCCC(=O)S[*]	159.26900	Octanoyl-[acyl-carrier protein]		chebi:16018		kegg	C05752;	;formula	C8H15OSR;	;lipid_maps_instance	LMFA07060010
chebi:112501				N-(2-aminophenyl)-4-[[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl-methylamino]methyl]benzamide		InChI=1S/C30H41N7O4/c1-21-16-36(22(2)19-38)29(39)9-6-14-37-25(15-32-34-37)20-41-28(21)18-35(3)17-23-10-12-24(13-11-23)30(40)33-27-8-5-4-7-26(27)31/h4-5,7-8,10-13,15,21-22,28,38H,6,9,14,16-20,31H2,1-3H3,(H,33,40)/t21-,22-,28+/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@@H](C)CO	C30H41N7O4	DAHNEQAICFEUKA-RXYILKCJSA-N	563.692		chebi:22702		lincs	LSM-23913;	;formula	C30H41N7O4
chebi:82935				3-ethylphenyl sulfate		InChI=1S/C8H10O4S/c1-2-7-4-3-5-8(6-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)	DMIBREBMNWKSQY-UHFFFAOYSA-N	3-ethylphenol sulfate	3-ethylphenyl hydrogen sulfate	202.22800	CCc1cccc(OS(O)(=O)=O)c1	C8H10O4S		chebi:37919		pmid	21886157;	;formula	C8H10O4S;	;reaxys	9695900
chebi:97094				2-[(1S,3R,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		C23H28N2O7S	476.545	GQLDDSCVBIFPRR-ZLTNCQPASA-N	InChI=1S/C23H28N2O7S/c1-30-10-9-24-22(27)13-16-12-19-18-11-15(25-33(28,29)17-5-3-2-4-6-17)7-8-20(18)32-23(19)21(14-26)31-16/h2-8,11,16,19,21,23,25-26H,9-10,12-14H2,1H3,(H,24,27)/t16-,19-,21+,23+/m1/s1	COCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4		chebi:35358		lincs	LSM-8473;	;formula	C23H28N2O7S
chebi:49286				(-)-longifolene		PDSNLYSELAIEBU-XPCVCDNBSA-N	(1R,3aS,4R,8aR)-4,8,8-trimethyl-9-methylenedecahydro-1,4-methanoazulene	InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m0/s1	[H][C@@]12CC[C@@]3([H])[C@]1([H])C(C)(C)CCC[C@@]3(C)C2=C	(1R,3aS,4R,8aR)-4,8,8-trimethyl-9-methylidenedecahydro-1,4-methanoazulene	C15H24	204.35106		chebi:6530		beilstein	6592929	5731712;	;formula	C15H24
chebi:89063				PC(22:0/14:1(9Z))		Phosphatidylcholine(36:1)	1-Behenoyl-2-myristoleoyl-sn-glycero-3-phosphocholine	C44H86NO8P	InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h13,15,42H,6-12,14,16-41H2,1-5H3/b15-13-/t42-/m1/s1	RGHFEAMZDBFLPO-FASREOMLSA-N	C([C@@](COC(CCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(22:0/14:1n5)	GPCho(22:0/14:1)	PC(22:0/14:1)	Phosphatidylcholine(22:0/14:1n5)	Lecithin	Phosphatidylcholine(22:0/14:1w5)	GPCho(22:0/14:1w5)	PC(36:1)	GPCho(22:0/14:1n5)	Phosphatidylcholine(22:0/14:1)	PC(22:0/14:1w5)	GPCho(36:1)	(2-{[(2R)-3-(docosanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	788.131	PC aa C36:1		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08526;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H86NO8P;	;pmid	24023812
chebi:73927				1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin D3		Eldecalcitol	490.71500	InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1	1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)cholecalciferol	[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)[C@@H](OCCCO)[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O	C30H50O5	(5Z,7E)-(1R,2R,3R)-2-(3-hydroxypropoxy)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol	FZEXGDDBXLBRTD-AYIMTCTASA-N	(1R,2R,3R,5Z,7E)-2-(3-hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol				cas	104121-92-8;	;reaxys	7318752;	;formula	C30H50O5;	;lipid_maps_instance	LMST03020477
chebi:102590				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		InChI=1S/C30H34N6O4S/c1-19-14-36(15-21-12-31-18-32-13-21)20(2)17-40-25-10-9-22(11-23(25)30(38)35(3)16-26(19)39-4)33-28(37)29-34-24-7-5-6-8-27(24)41-29/h5-13,18-20,26H,14-17H2,1-4H3,(H,33,37)/t19-,20+,26+/m0/s1	C30H34N6O4S	AMMFZKQUXZGGMQ-OUDXUNEISA-N	574.696	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CN=CN=C5		chebi:24995		lincs	LSM-13937;	;formula	C30H34N6O4S
chebi:74094				3-O-phospho-[2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->]n-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol		C99H166NO46P3(C24H40O20)n		chebi:74095		pmid	15184370	22875852;	;formula	C99H166NO46P3(C24H40O20)n
chebi:40455				3-(alpha-D-galactopyranosyloxy)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide		C19H27N3O10	457.43190	3-(alpha-D-galactopyranosyloxy)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide	(3-NITRO-5-(2-MORPHOLIN-4-YL-ETHYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE	WUPHPSHNWMGIKP-RDHIYWLCSA-N	[H]OC([H])([H])[C@@]1([H])O[C@]([H])(Oc2c([H])c(c([H])c(c2[H])[N+]([O-])=O)C(=O)N([H])C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]	InChI=1S/C19H27N3O10/c23-10-14-15(24)16(25)17(26)19(32-14)31-13-8-11(7-12(9-13)22(28)29)18(27)20-1-2-21-3-5-30-6-4-21/h7-9,14-17,19,23-26H,1-6,10H2,(H,20,27)/t14-,15+,16+,17-,19+/m1/s1		chebi:46953	chebi:22702		pdbechem	A24;	;formula	C19H27N3O10
chebi:68497				lysophosphatidylserine(1-)		C6H11NO8PR2	monoacyl-sn-glycero-3-phospho-L-serine	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:78221	chebi:62643		formula	C6H11NO8PR2
chebi:85438				O-decenoyl-L-carnitine		C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O	O-decenoyl-(R)-carnitines	O-decenoyl-(R)-carnitine	C17H31NO4	O-decenoyl-L-carnitines	313.43234		chebi:75659		formula	C17H31NO4
chebi:47165				(3S)-N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide		InChI=1S/C18H23ClN2O2/c1-12-7-8-14(19)10-16(12)20-18(23)13-9-17(22)21(11-13)15-5-3-2-4-6-15/h7-8,10,13,15H,2-6,9,11H2,1H3,(H,20,23)/t13-/m0/s1	(3S)-N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide	C18H23ClN2O2	(3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE	RJWMDETWDDESBP-ZDUSSCGKSA-N	334.84020	[H]N(C(=O)[C@]1([H])C([H])([H])N(C(=O)C1([H])[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])c1c([H])c(Cl)c([H])c([H])c1C([H])([H])[H]		chebi:46770	chebi:74223		pdbechem	744;	;formula	C18H23ClN2O2
chebi:19327				2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoate		2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)hexa-2,4-dienoate	CULGWEQEASHZHP-NINQLNBYSA-M	(2E,4Z)-2-hydroxy-6-(2-hydroxyphenoxy)-6-oxohexa-2,4-dienoate	2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoate	249.19626	InChI=1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/p-1/b7-3-,9-5+	2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate	C12H9O6	O\\C(=C\\C=C/C(=O)Oc1ccccc1O)C([O-])=O		chebi:35976		um-bbd_compid	c0428;	;kegg	C07734;	;formula	C12H9O6
chebi:105339				2-methyl-2,6-diphenyl-7-oxa-1-azabicyclo[2.2.1]heptane		265.350	InChI=1S/C18H19NO/c1-18(15-10-6-3-7-11-15)13-16-12-17(19(18)20-16)14-8-4-2-5-9-14/h2-11,16-17H,12-13H2,1H3	OHDUOGAHBVEMMM-UHFFFAOYSA-N	C18H19NO	CC1(CC2CC(N1O2)C3=CC=CC=C3)C4=CC=CC=C4				lincs	LSM-16702;	;formula	C18H19NO
chebi:118094				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		UBQLRBWDFCIPMC-PUHATCMVSA-N	InChI=1S/C24H28N2O6S/c1-31-19-7-4-8-21(13-19)33(29,30)26-22-10-9-20(32-23(22)15-27)14-24(28)25-18-11-16-5-2-3-6-17(16)12-18/h2-10,13,18,20,22-23,26-27H,11-12,14-15H2,1H3,(H,25,28)/t20-,22+,23+/m1/s1	472.556	COC1=CC(=CC=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3CC4=CC=CC=C4C3	C24H28N2O6S		chebi:35358		lincs	LSM-29543;	;formula	C24H28N2O6S
chebi:52986				cis-2-hexacosenoic acid		(2Z)-2-hexacosenoic acid	InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h24-25H,2-23H2,1H3,(H,27,28)/b25-24-	394.67400	hexacos-2c-enoic acid	(Z)-hexacos-2-enoic acid	C26:1, n-24 cis	cis-2-Hexacosensaeure	HMFPLNNQWZGXAH-IZHYLOQSSA-N	cis-hexacos-2-enoic acid	(2Z)-hexacos-2-enoic acid	CCCCCCCCCCCCCCCCCCCCCCC\\C=C/C(O)=O	Hexacos-2c-ensaeure	26:1, n-24 cis	C26H50O2		chebi:52985		pmid	4351782;	;formula	C26H50O2
chebi:50589				3H-silole		C1C=C[SiH]=C1	InChI=1S/C4H6Si/c1-2-4-5-3-1/h1,3-5H,2H2	MCXIHIOGDZATMS-UHFFFAOYSA-N	3H-silole	82.17594	C4H6Si		chebi:50587		beilstein	6796895;	;formula	C4H6Si
chebi:18396		chebi:12347	chebi:10408	chebi:22809		beta-D-mannosyldiacetylchitobiosyldiphosphodolichol		beta-D-Mannosyldiacetylchitobiosyldiphosphodolichol	C32H58N2O22P2(C5H8)n	1089.10170	beta-1,4-D-Mannosylchitobiosyldiphosphodolichol		chebi:18341		kegg	G00003	C05860;	;formula	C32H58N2O22P2(C5H8)n
chebi:125395				3-methyl-1-(methylsulfonimidoyl)-3-pentanamine		C7H18N2OS	178.297	CCC(C)(CCS(=N)(=O)C)N	InChI=1S/C7H18N2OS/c1-4-7(2,8)5-6-11(3,9)10/h9H,4-6,8H2,1-3H3	ROCLWLHJSYAVQF-UHFFFAOYSA-N				lincs	LSM-36880;	;formula	C7H18N2OS
chebi:113567				4-chloro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		C28H33ClN4O5S	RTDBYDGQKCGXQZ-OSOCVKALSA-N	InChI=1S/C28H33ClN4O5S/c1-19-15-33(20(2)18-34)28(35)25-14-23(31-39(36,37)24-7-4-22(29)5-8-24)6-9-26(25)38-27(19)17-32(3)16-21-10-12-30-13-11-21/h4-14,19-20,27,31,34H,15-18H2,1-3H3/t19-,20-,27-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	573.106		chebi:35358		lincs	LSM-24999;	;formula	C28H33ClN4O5S
chebi:98948				2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		C26H33N3O6	InChI=1S/C26H33N3O6/c1-29(2)14-25(32)28-17-8-9-22-19(10-17)20-11-18(34-23(15-30)26(20)35-22)12-24(31)27-13-16-6-4-5-7-21(16)33-3/h4-10,18,20,23,26,30H,11-15H2,1-3H3,(H,27,31)(H,28,32)/t18-,20+,23+,26-/m1/s1	483.558	YCZDHCVCWSKGTE-JJYQKYQYSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=C4OC		chebi:22475		lincs	LSM-10327;	;formula	C26H33N3O6
chebi:108061				N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-fluorobenzamide		InChI=1S/C17H16FNO3/c18-14-4-2-1-3-13(14)17(20)19-8-7-12-5-6-15-16(11-12)22-10-9-21-15/h1-6,11H,7-10H2,(H,19,20)	C17H16FNO3	C1COC2=C(O1)C=CC(=C2)CCNC(=O)C3=CC=CC=C3F	FWZKIEUKPYQIEJ-UHFFFAOYSA-N	301.313				lincs	LSM-19438;	;formula	C17H16FNO3
chebi:52567				1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphate		222.08930	OP(O)(=O)OC[C@@H](CO\\C([*])=C(\\[*])[*])OC([*])=O	C6H7O7PR4	plasmanate		chebi:37296	chebi:76170		formula	C6H7O7PR4
chebi:104720				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		605.788	XIVCQDXGZVVHDO-QXFFIUSXSA-N	C31H47N3O7S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	InChI=1S/C31H47N3O7S/c1-22-18-34(23(2)21-35)31(36)28-17-26(32-42(6,37)38)12-15-29(28)41-24(3)9-7-8-16-40-30(22)20-33(4)19-25-10-13-27(39-5)14-11-25/h10-15,17,22-24,30,32,35H,7-9,16,18-21H2,1-6H3/t22-,23+,24+,30+/m0/s1		chebi:24995		lincs	LSM-16083;	;formula	C31H47N3O7S
chebi:98140				N-[(4-chlorophenyl)methyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-methoxyacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		382.839	C18H23ClN2O5	InChI=1S/C18H23ClN2O5/c1-25-11-18(24)21-15-7-6-14(26-16(15)10-22)8-17(23)20-9-12-2-4-13(19)5-3-12/h2-7,14-16,22H,8-11H2,1H3,(H,20,23)(H,21,24)/t14-,15-,16+/m0/s1	XHJSWNOOJCOHJI-HRCADAONSA-N	COCC(=O)N[C@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NCC2=CC=C(C=C2)Cl				lincs	LSM-9519;	;formula	C18H23ClN2O5
chebi:104849				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27+,33-/m0/s1	C35H46N4O5	602.765	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	LFCBJIZGBQWHQM-IULAASEQSA-N		chebi:24995		lincs	LSM-16212;	;formula	C35H46N4O5
chebi:108840				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide		C31H37N3O8S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	AELUQFUEWCFKFM-FONBTEPMSA-N	611.708	InChI=1S/C31H37N3O8S/c1-20-15-34(21(2)18-35)31(36)25-6-5-7-26(32-43(37,38)24-11-9-23(39-4)10-12-24)30(25)42-29(20)17-33(3)16-22-8-13-27-28(14-22)41-19-40-27/h5-14,20-21,29,32,35H,15-19H2,1-4H3/t20-,21+,29-/m0/s1		chebi:35358		lincs	LSM-20239;	;formula	C31H37N3O8S
chebi:66222				thiomarinol C		C30H44N2O8S2	[8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl](2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate	624.80900	InChI=1S/C30H44N2O8S2/c1-18(14-23-28(37)27(36)21(16-40-23)11-9-10-19(2)20(3)33)15-25(35)39-13-8-6-4-5-7-12-24(34)32-26-29-22(17-41-42-29)31-30(26)38/h9-10,15,17,19-21,23,27-28,33,36-37H,4-8,11-14,16H2,1-3H3,(H,31,38)(H,32,34)/b10-9+,18-15+/t19-,20+,21+,23+,27-,28+/m1/s1	(5S)-1,5-anhydro-2-deoxy-2-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]-5-[(2E)-2-methyl-4-oxo-4-({8-oxo-8-[(5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)amino]octyl}oxy)but-2-en-1-yl]-L-arabinitol	C[C@H](O)[C@H](C)\\C=C\\C[C@H]1CO[C@@H](C\\C(C)=C\\C(=O)OCCCCCCCC(=O)Nc2c3sscc3[nH]c2=O)[C@H](O)[C@@H]1O	KYCIRSXXQPEBCI-UYGPANRWSA-N		chebi:24995	chebi:51702		pmid	7592043;	;formula	C30H44N2O8S2;	;reaxys	7401941
chebi:103094				N-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		InChI=1S/C26H36N4O5/c1-16-12-30(13-19-6-7-19)17(2)15-34-23-9-8-20(27-25(31)22-10-18(3)35-28-22)11-21(23)26(32)29(4)14-24(16)33-5/h8-11,16-17,19,24H,6-7,12-15H2,1-5H3,(H,27,31)/t16-,17-,24+/m1/s1	484.589	C26H36N4O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	VFFXTZRIOLHXNX-OJLQRUNKSA-N		chebi:24995		lincs	LSM-14439;	;formula	C26H36N4O5
chebi:80196				Isorenieratene		CC(\\C=C\\C=C(C)\\C=C\\c1c(C)ccc(C)c1C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C	528.80910	ZCIHMQAPACOQHT-YSEOPJLNSA-N	InChI=1S/C40H48/c1-29(17-13-19-31(3)21-27-39-35(7)25-23-33(5)37(39)9)15-11-12-16-30(2)18-14-20-32(4)22-28-40-36(8)26-24-34(6)38(40)10/h11-28H,1-10H3/b12-11+,17-13+,18-14+,27-21+,28-22+,29-15+,30-16+,31-19+,32-20+	C40H48				kegg	C15943;	;knapsack	C00022816;	;formula	C40H48
chebi:575568		chebi:2912		atovaquone		atovaquone	C22H19ClO3	366.83700	OC1=C([C@H]2CC[C@@H](CC2)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O	KUCQYCKVKVOKAY-CTYIDZIISA-N	Acuvel	2-(trans-4-(p-Chlorophenyl)cyclohexyl)-3-hydroxy-1,4-naphthoquinone	Wellvone	Mepron	InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-	2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthoquinone		chebi:132157		wikipedia	Atovaquone;	;cas	95233-18-4;	;kegg	D00236;	;formula	C22H19ClO3;	;drugbank	DB01117;	;beilstein	8076827;	;patent	US5053432	EP123238;	;pmid	14727190	12791689	21735454	23292347	15044733	11956677	15718226	10658902
chebi:88015				archaeal dolichol		0.0	(C5H8)n.C20H38O		chebi:26199		pmid	23624439	18978056;	;formula	(C5H8)n.C20H38O
chebi:28053		chebi:60170	chebi:6733	chebi:20943	chebi:25182		melibiose		C12H22O11	Gal-alpha(1,6)Glc	DLRVVLDZNNYCBX-ABXHMFFYSA-N	D-mellibiose	6-O-alpha-D-galactopyranosyl-D-glucopyranose	alpha-D-Gal-(1->6)-D-Glc	6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose	InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1	alpha-D-galactopyranosyl-(1->6)-D-glucopyranose	D-Melibiose	342.29650	alpha-D-Galp-(1->6)-D-Glcp	alpha-D-galactosyl-(1->6)-D-glucose	(Gal)1 (Glc)1	Melibiose	OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	melibiose				wikipedia	Melibiose;	;beilstein	1292781;	;kegg	C05402	G01275;	;hmdb	HMDB00048;	;gmelin	887780;	;formula	C12H22O11	342.29650;	;cas	585-99-9;	;reaxys	1292781;	;pmid	3290105	7524207	718021	12797744	19846069	19913595	17006649	17724458;	;knapsack	C00001142;	;metacyc	MELIBIOSE
chebi:78436				alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(2-)		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	C53H88N3O29R	NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4Glcbeta1-1'Cer(2-)	alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(2-)	alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(2-)		chebi:79346		formula	C53H88N3O29R
chebi:84227				2,3,5,8-tetramethyldecane		InChI=1S/C14H30/c1-7-12(4)8-9-13(5)10-14(6)11(2)3/h11-14H,7-10H2,1-6H3	2,3,5,8-tetramethyldecane	198.38800	CCC(C)CCC(C)CC(C)C(C)C	C14H30	XTIADNINQBIUNR-UHFFFAOYSA-N		chebi:18310		reaxys	11323793;	;formula	C14H30;	;pmid	25518943
chebi:111661				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		VPWIZKHQYUSQSD-HIRWGAFWSA-N	InChI=1S/C30H34N4O6/c1-19-14-34(20(2)17-35)30(37)24-13-23(32-29(36)22-8-10-31-11-9-22)5-7-25(24)40-28(19)16-33(3)15-21-4-6-26-27(12-21)39-18-38-26/h4-13,19-20,28,35H,14-18H2,1-3H3,(H,32,36)/t19-,20-,28+/m1/s1	C30H34N4O6	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	546.615				lincs	LSM-23075;	;formula	C30H34N4O6
chebi:75384				(S)-monastrol		CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(O)c1	LOBCDGHHHHGHFA-LBPRGKRZSA-N	ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate	InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)/t12-/m0/s1	C14H16N2O3S	ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate	292.35300		chebi:75382		drugbank	DB04331;	;reaxys	8497710;	;formula	C14H16N2O3S
chebi:92622				1-[4-(3,5-dimethoxyphenyl)-2-thiazolyl]-4-piperidinecarboxamide		347.434	InChI=1S/C17H21N3O3S/c1-22-13-7-12(8-14(9-13)23-2)15-10-24-17(19-15)20-5-3-11(4-6-20)16(18)21/h7-11H,3-6H2,1-2H3,(H2,18,21)	COC1=CC(=CC(=C1)C2=CSC(=N2)N3CCC(CC3)C(=O)N)OC	ULWJIMVSDPVKNX-UHFFFAOYSA-N	C17H21N3O3S		chebi:51681		lincs	LSM-2776;	;formula	C17H21N3O3S
chebi:80022				Arthrofactin		HXMCERBOSXQYRH-KSVGBCIHSA-N	1354.62780	InChI=1S/C64H111N11O20/c1-15-18-19-20-21-22-39-27-48(79)65-40(23-32(4)5)54(84)68-44(28-49(80)81)58(88)75-53(38(14)78)63(93)69-43(26-35(10)11)55(85)66-41(24-33(6)7)56(86)71-46(30-76)59(89)67-42(25-34(8)9)57(87)72-47(31-77)60(90)73-52(37(13)17-3)62(92)74-51(36(12)16-2)61(91)70-45(29-50(82)83)64(94)95-39/h32-47,51-53,76-78H,15-31H2,1-14H3,(H,65,79)(H,66,85)(H,67,89)(H,68,84)(H,69,93)(H,70,91)(H,71,86)(H,72,87)(H,73,90)(H,74,92)(H,75,88)(H,80,81)(H,82,83)/t36-,37-,38-,39?,40+,41+,42-,43+,44+,45-,46+,47+,51-,52-,53+/m0/s1	CCCCCCCC1CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(O)=O)C(=O)O1	C64H111N11O20		chebi:15841		cas	152406-36-5;	;kegg	C15686;	;formula	C64H111N11O20
chebi:69367				3-O-[3,4-di-O-acetyl-alpha-L-arabinopyranosyl]hederagenin 28-O-alpha-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside		C57H90O24	1159.31010	InChI=1S/C57H90O24/c1-25-36(62)38(64)41(67)49(74-25)80-45-30(21-58)77-47(43(69)40(45)66)72-22-31-37(63)39(65)42(68)50(78-31)81-51(71)57-18-16-52(4,5)20-29(57)28-10-11-34-53(6)14-13-35(54(7,24-59)33(53)12-15-56(34,9)55(28,8)17-19-57)79-48-44(70)46(76-27(3)61)32(23-73-48)75-26(2)60/h10,25,29-50,58-59,62-70H,11-24H2,1-9H3/t25-,29-,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40+,41+,42+,43+,44+,45+,46-,47+,48-,49-,50-,53-,54-,55+,56+,57-/m0/s1	LCYVIWDXSJVRCR-OWBLPNEUSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	6-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-{(3beta)-3-[(3,4-di-O-acetyl-alpha-L-arabinopyranosyl)oxy]-23-hydroxy-28-oxoolean-12-en-28-yl}-beta-D-glucopyranose		chebi:15734	chebi:47622		reaxys	21902582;	;formula	C57H90O24;	;pmid	21870831
chebi:18026		chebi:19320	chebi:885	chebi:41901		2,3-dihydroxybenzoic acid		o-pyrocatechuic acid	2,3 DHB	C7H6O4	DOBK	2,3-Dihydroxybenzoic acid	2,3-dihydroxybenzoic acid	catechol-3-carboxylic acid	GLDQAMYCGOIJDV-UHFFFAOYSA-N	3-hydroxysalicylic acid	2,3-DIHYDROXY-BENZOIC ACID	InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)	2-pyrocatechuic acid	OC(=O)c1cccc(O)c1O	pyrocatechuic acid	154.12010		chebi:23778		wikipedia	2\,3-Dihydroxybenzoic_acid;	;beilstein	2209117;	;pdbechem	DBH;	;kegg	C00196;	;hmdb	HMDB00397;	;formula	C7H6O4;	;cas	303-38-8;	;drugbank	DB01672;	;reaxys	2209117;	;knapsack	C00002669;	;pmid	3575393	24171385	17065237
chebi:108100				N-cycloheptyl-2-[(3-nitrophenyl)methylideneamino]oxyacetamide		NKQSLIHINGREGE-UHFFFAOYSA-N	C16H21N3O4	C1CCCC(CC1)NC(=O)CON=CC2=CC(=CC=C2)[N+](=O)[O-]	InChI=1S/C16H21N3O4/c20-16(18-14-7-3-1-2-4-8-14)12-23-17-11-13-6-5-9-15(10-13)19(21)22/h5-6,9-11,14H,1-4,7-8,12H2,(H,18,20)	319.356				lincs	LSM-19477;	;formula	C16H21N3O4
chebi:128534				(1R,2aR,8bR)-N-(2,5-difluorophenyl)-1-(hydroxymethyl)-2-(3-pyridinylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		C24H22F2N4O2	FGRNHJGXTXXJTE-RJGXRXQPSA-N	InChI=1S/C24H22F2N4O2/c25-16-7-8-18(26)19(10-16)28-24(32)30-13-21-23(17-5-1-2-6-20(17)30)22(14-31)29(21)12-15-4-3-9-27-11-15/h1-11,21-23,31H,12-14H2,(H,28,32)/t21-,22-,23+/m0/s1	C1[C@H]2[C@H]([C@@H](N2CC3=CN=CC=C3)CO)C4=CC=CC=C4N1C(=O)NC5=C(C=CC(=C5)F)F	436.455				lincs	LSM-40088;	;formula	C24H22F2N4O2
chebi:88290				5-hydroxyimidazole-4-carboxamide		UEWSIIBPZOBMBL-UHFFFAOYSA-N	mizoribine aglycone	4-carbamoylimidazolium 5-olate	mizoribine base	5-hydroxy-1H-imidazole-4-carboxamide	N1=CNC(=C1C(=O)N)O	SM 108	127.102	SM-108	InChI=1S/C4H5N3O2/c5-3(8)2-4(9)7-1-6-2/h1,9H,(H2,5,8)(H,6,7)	C4H5N3O2	4(5)-hydroxy-5(4)-imidazolecarboxamide		chebi:29347		cas	56973-26-3;	;patent	US4218457;	;pmid	2643391	4032756	3382196	1684898	3314714	4051519	6640536	2643392;	;formula	C4H5N3O2;	;reaxys	907853
chebi:114363				2-[(6-ethyl-4-methyl-2-quinazolinyl)amino]-6-(methoxymethyl)-1H-pyrimidin-4-one		InChI=1S/C17H19N5O2/c1-4-11-5-6-14-13(7-11)10(2)18-16(20-14)22-17-19-12(9-24-3)8-15(23)21-17/h5-8H,4,9H2,1-3H3,(H2,18,19,20,21,22,23)	FOWJZSWMOQJOGI-UHFFFAOYSA-N	CCC1=CC2=C(C=C1)N=C(N=C2C)NC3=NC(=O)C=C(N3)COC	325.366	C17H19N5O2				lincs	LSM-25823;	;formula	C17H19N5O2
chebi:85502				3-methyl-2-indolate		174.17660	InChI=1S/C10H9NO2/c1-6-7-4-2-3-5-8(7)11-9(6)10(12)13/h2-5,11H,1H3,(H,12,13)/p-1	3-methylindole-2-carboxylate	C10H8NO2	3-methyl-1H-indole-2-carboxylate	Cc1c([nH]c2ccccc12)C([O-])=O	NCXGWFIXUJHVLI-UHFFFAOYSA-M		chebi:38609		pmid	21240261;	;formula	C10H8NO2
chebi:53687				beta-(1->4)-galactotetraose		tetragalactose	OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Gal	beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-galactose	beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose	InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21-,22+,23+,24+/m1/s1	LUEWUZLMQUOBSB-BCCVJZSNSA-N	beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp	666.57770	C24H42O21				reaxys	8381793;	;formula	C24H42O21;	;pmid	7763824	16937053
chebi:48003				ethenone		42.03668	Keto-ethylene	Ketene	Carbomethene	CCGKOQOJPYTBIH-UHFFFAOYSA-N	C=C=O	ethenone	Ethylenone	InChI=1S/C2H2O/c1-2-3/h1H2	C2H2O		chebi:48002		cas	463-51-4;	;beilstein	1098282;	;gmelin	24996;	;formula	C2H2O
chebi:23345				cobyric acid		932.99340	Cby	[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co++])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O	InChI=1S/C45H66N10O8.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+3/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1	cobyric acid	C45H65CoN10O8	cobyrinic a,b,c,d,e,g-hexaamide	Factor V1a	BORCAUPXFYNHHW-OKJGWHJPSA-M	cobyrinic acid-abcdeg-hexamide		chebi:23390		beilstein	4122664;	;cas	14708-92-0;	;formula	C45H65CoN10O8
chebi:127886				2-cyclopropyl-1-[(2S,3S)-2-(hydroxymethyl)-6-[oxo(pyridin-4-yl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone		InChI=1S/C23H25N3O3/c27-13-19-21(17-4-2-1-3-5-17)23(26(19)20(28)12-16-6-7-16)14-25(15-23)22(29)18-8-10-24-11-9-18/h1-5,8-11,16,19,21,27H,6-7,12-15H2/t19-,21+/m1/s1	JHGBJZJGBUIJRW-CTNGQTDRSA-N	C1CC1CC(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)C4=CC=NC=C4)C5=CC=CC=C5)CO	391.464	C23H25N3O3				lincs	LSM-39442;	;formula	C23H25N3O3
chebi:76063				1-O-palmityl-2-O-methyl-sn-glycerol		CCCCCCCCCCCCCCCCOC[C@H](CO)OC	C20H42O3	330.54570	InChI=1S/C20H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-19-20(18-21)22-2/h20-21H,3-19H2,1-2H3/t20-/m0/s1	1-O-hexadecyl-2-O-methyl-sn-glycerol	1-hexadecyl-2-methyl-sn-glycerol	(2S)-3-(hexadecyloxy)-2-methoxypropan-1-ol	1-palmityl-2-methyl-sn-glycerol	XAWCMDFDFNRKGK-FQEVSTJZSA-N		chebi:84473		reaxys	4231332;	;formula	C20H42O3
chebi:55394		chebi:44449	chebi:59133		p-nitrophenylphosphocholine		p-nitrophenylphosphorylcholine	p-nitrophenyl phosphorylcholine	nitrophenylphosphorylcholine	2-{[hydroxy(4-nitrophenoxy)phosphoryl]oxy}-N,N,N-trimethylethanaminium	C11H18N2O6P	InChI=1S/C11H17N2O6P/c1-13(2,3)8-9-18-20(16,17)19-11-6-4-10(5-7-11)12(14)15/h4-7H,8-9H2,1-3H3/p+1	nitrophenylphosphocholine	NPPC	NPCC	4-nitrophenyl 2-(trimethylammonio)ethyl phosphate	C[N+](C)(C)CCOP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O	NAIXASFEPQPICN-UHFFFAOYSA-O	O-(4-nitrophenylphosphoryl)choline	phosphocholine 4-nitrophenyl ester	305.24420	4-nitrophenylphosphorylcholine		chebi:36700		pdbechem	NCH;	;formula	C11H18N2O6P;	;beilstein	10362092;	;pdb	1DL7;	;pmid	15267227	6420466	10859335	6424547	17630195;	;reaxys	10362092
chebi:93915				4-[oxo(2-oxolanyl)methyl]-N-thiophen-2-yl-1-piperazinecarboxamide		InChI=1S/C14H19N3O3S/c18-13(11-3-1-9-20-11)16-5-7-17(8-6-16)14(19)15-12-4-2-10-21-12/h2,4,10-11H,1,3,5-9H2,(H,15,19)	309.386	WGHQUXKPQOLJDT-UHFFFAOYSA-N	C1CC(OC1)C(=O)N2CCN(CC2)C(=O)NC3=CC=CS3	C14H19N3O3S		chebi:46853		lincs	LSM-4493;	;formula	C14H19N3O3S
chebi:71558				alpha-L-Fucp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp6S-(1->4)]-beta-D-GlcpNAc		Neu5Aca2-3(6S)Galb1-4(Fuca1-3)GlcNAcb	900.80700	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose	InChI=1S/C31H52N2O26S/c1-8-17(40)20(43)21(44)28(53-8)57-25-16(33-10(3)37)27(46)54-13(6-35)23(25)56-29-22(45)26(19(42)14(55-29)7-52-60(49,50)51)59-31(30(47)48)4-11(38)15(32-9(2)36)24(58-31)18(41)12(39)5-34/h8,11-29,34-35,38-46H,4-7H2,1-3H3,(H,32,36)(H,33,37)(H,47,48)(H,49,50,51)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27+,28-,29-,31-/m0/s1	C31H52N2O26S	alpha-L-fucosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->3)-6-O-sulfo-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosamine	NWWSDBBCJHHGNB-UQTBNESHSA-N	alpha-L-Fuc-(1->3)-[alpha-Neu5Ac-(2->3)-beta-D-Gal6S-(1->4)]-beta-D-GlcNAc	Neu5Acalpha2-3(6-O-Su)Galbeta1-4(Fucalpha1-3)GlcNAcbeta	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	N-acetyl-alpha-D-neuraminyl-(2->3)-6-O-sulfo-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine				pmid	19443021	25568069;	;formula	C31H52N2O26S
chebi:94098				1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxo-1-pyrrolidinyl)propyl]thiourea		C15H20ClN3O2S	341.858	UESHEZFRPIWCQK-UHFFFAOYSA-N	InChI=1S/C15H20ClN3O2S/c1-21-13-6-5-11(16)10-12(13)18-15(22)17-7-3-9-19-8-2-4-14(19)20/h5-6,10H,2-4,7-9H2,1H3,(H2,17,18,22)	COC1=C(C=C(C=C1)Cl)NC(=S)NCCCN2CCCC2=O				lincs	LSM-4704;	;formula	C15H20ClN3O2S
chebi:36018				1,1,2-trichloroethane		1,1,2-trichloroethane	1,1,2-Trichloraethan	beta-trichloroethane	133.40332	UBOXGVDOUJQMTN-UHFFFAOYSA-N	InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2	C2H3Cl3	beta-T	ClCC(Cl)Cl	1,1,2-trichlorethane	1,2,2-trichloroethane				wikipedia	1\,1\,2-Trichloroethane;	;beilstein	1731726;	;kegg	C19536;	;gmelin	239897;	;formula	C2H3Cl3;	;cas	79-00-5;	;pmid	22375547	20665324	23990262	23046725;	;reaxys	1731726
chebi:98574				4-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-N-[(2S,3R)-3-methoxy-2-methyl-4-[methyl(1,3-thiazol-2-ylmethyl)amino]butyl]benzenesulfonamide		InChI=1S/C20H30FN3O4S2/c1-15(19(28-4)12-23(3)13-20-22-9-10-29-20)11-24(16(2)14-25)30(26,27)18-7-5-17(21)6-8-18/h5-10,15-16,19,25H,11-14H2,1-4H3/t15-,16+,19-/m0/s1	C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@H](CN(C)CC2=NC=CS2)OC	459.601	HDBUQVYPKWOJFH-FCEWJHQRSA-N	C20H30FN3O4S2		chebi:35358		lincs	LSM-9953;	;formula	C20H30FN3O4S2
chebi:125112				(1R,5S)-7-[4-(2-methylphenyl)phenyl]-3-(3-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane		CC1=CC(=CC=C1)S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=CC=C5C	418.553	InChI=1S/C25H26N2O2S/c1-17-6-5-8-21(14-17)30(28,29)27-15-23-25(24(16-27)26-23)20-12-10-19(11-13-20)22-9-4-3-7-18(22)2/h3-14,23-26H,15-16H2,1-2H3/t23-,24+,25?	VTDJBBYBMAZGCD-XMGLRAKGSA-N	C25H26N2O2S				lincs	LSM-36574;	;formula	C25H26N2O2S
chebi:109501				LSM-20899		CCOC(=O)C1=C(C2=CC3=C(CC(OC3)(C)C)N=C2O1)N	GVONFQICPIJSDU-UHFFFAOYSA-N	290.315	InChI=1S/C15H18N2O4/c1-4-19-14(18)12-11(16)9-5-8-7-20-15(2,3)6-10(8)17-13(9)21-12/h5H,4,6-7,16H2,1-3H3	C15H18N2O4				lincs	LSM-20899;	;formula	C15H18N2O4
chebi:59906				2-phosphonato-L-lactate(3-)		C[C@H](OP([O-])([O-])=O)C([O-])=O	2-phosphonato-L-lactate trianion	167.03400	C3H4O6P	(2S)-2-phospholactate	InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3/t2-/m0/s1	CSZRNWHGZPKNKY-REOHCLBHSA-K	(2S)-2-(phosphonatooxy)propionate	(2S)-2-(phosphonatooxy)propanoate				beilstein	3669296;	;formula	C3H4O6P
chebi:73268				gibberellin ester		gibberellin esters		chebi:33308		formula	
chebi:87044		chebi:80173		4,4-dimethyl-5alpha-cholest-8-en-3beta-ol		4,4-dimethyl-8-cholesten-3beta-ol	4,4-dimethylcholesta-8(9)-en-3beta-ol	InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h19-20,22-23,25-26,30H,8-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1	C29H50O	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3	4,4-dimethyl-3beta-hydroxycholest-8(9)-ene	FYHRVINOXYETMN-QGBOJXOESA-N	3beta-hydroxy-4,4-dimethylcholest-8(9)-ene	3beta-hydroxy-4,4-dimethyl-8(9)-cholestene	4,4-dimethyl-3beta-hydroxy-8(9)-cholestene	414.70670	4,4-dimethyl-5alpha-cholesta-8-en-3beta-ol	(3beta,5alpha)-4,4-dimethylcholest-8-en-3-ol	4,4-dimethyl-5alpha-cholest-8-en-3beta-ol	4,4-dimethylcholest-8(9)-en-3beta-ol		chebi:35348		kegg	C15915;	;hmdb	HMDB06840;	;formula	414.70670	C29H50O;	;lipid_maps_instance	LMST01010225;	;cas	7240-15-5;	;reaxys	2338175
chebi:81502				1,2,3,4,7,8-Hexachlorodibenzodioxin		C12H2Cl6O2	390.86100	InChI=1S/C12H2Cl6O2/c13-3-1-5-6(2-4(3)14)20-12-10(18)8(16)7(15)9(17)11(12)19-5/h1-2H	Clc1cc2Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Oc2cc1Cl	1,2,3,4,7,8-HxCDD	1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin	WCYYQNSQJHPVMG-UHFFFAOYSA-N	PCDD 66				cas	39227-28-6;	;kegg	C18100;	;formula	C12H2Cl6O2
chebi:119430				LSM-30879		InChI=1S/C28H35N3O5/c1-18-14-31(19(2)16-32)27(33)26-25(22-12-8-9-13-23(22)30(26)4)21-11-7-6-10-20(21)17-36-24(18)15-29(3)28(34)35-5/h6-13,18-19,24,32H,14-17H2,1-5H3/t18-,19-,24-/m1/s1	493.596	LYNAFNWAMBCYIK-KHCICDEESA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OC)C4=CC=CC=C4N2C)[C@H](C)CO	C28H35N3O5		chebi:46867		lincs	LSM-30879;	;formula	C28H35N3O5
chebi:62391				Gly-Hle-Ala-Gly-Ala(thiazol-4-yl)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		JNXPCANNWHRMPB-HZLMLZQISA-N	C68H111N19O28S	G(Hle)AGA(thiazol-4-yl)K(5-GalO)GEQGPKGET	InChI=1S/C68H111N19O28S/c1-32(2)10-12-40(79-47(91)24-71)62(107)78-33(3)58(103)73-25-50(94)82-43(22-35-30-116-31-77-35)65(110)84-38(13-11-36(23-70)114-68-57(102)56(101)55(100)45(29-88)115-68)60(105)75-27-48(92)80-41(15-18-52(96)97)63(108)83-39(14-17-46(72)90)61(106)76-28-51(95)87-21-7-9-44(87)66(111)85-37(8-5-6-20-69)59(104)74-26-49(93)81-42(16-19-53(98)99)64(109)86-54(34(4)89)67(112)113/h30-34,36-45,54-57,68,88-89,100-102H,5-29,69-71H2,1-4H3,(H2,72,90)(H,73,103)(H,74,104)(H,75,105)(H,76,106)(H,78,107)(H,79,91)(H,80,92)(H,81,93)(H,82,94)(H,83,108)(H,84,110)(H,85,111)(H,86,109)(H,96,97)(H,98,99)(H,112,113)/t33-,34+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,54-,55-,56-,57+,68+/m0/s1	Gly(Hle)AlaGlyAla(thiazol-4-yl)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr	1674.78400	glycyl-5-methyl-L-norleucyl-L-alanylglycyl-3-(1,3-thiazol-4-yl)-L-alanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	CC(C)CC[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O		chebi:24396		pmid	21423632;	;formula	C68H111N19O28S
chebi:106868				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		593.781	IKHNOPCXKIAMPI-TZKYFUQOSA-N	InChI=1S/C29H47N5O6S/c1-7-13-32(5)17-27-21(2)16-34(22(3)19-35)29(36)25-15-24(31-41(37,38)28-18-33(6)20-30-28)11-12-26(25)40-23(4)10-8-9-14-39-27/h11-12,15,18,20-23,27,31,35H,7-10,13-14,16-17,19H2,1-6H3/t21-,22-,23+,27-/m0/s1	C29H47N5O6S	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C		chebi:24995		lincs	LSM-18223;	;formula	C29H47N5O6S
chebi:70046				Stereumin I		BFXFXSHNWPYPKE-AYSCKQNZSA-N	InChI=1S/C15H22O4/c1-7-6-10(16)15(19)8(2)13(17)12-11(15)9(7)4-5-14(12,3)18/h7,9,11-13,17-19H,2,4-6H2,1,3H3/t7-,9-,11-,12+,13+,14-,15+/m1/s1	[H][C@@]12CC[C@@](C)(O)[C@]3([H])[C@@H](O)C(=C)[C@](O)(C(=O)C[C@H]1C)[C@]23[H]	C15H22O4	266.33280		chebi:23482		pmid	21210711;	;formula	C15H22O4
chebi:67730				16-Deacetoxy-12-epi-scalarafuranacetate		[H][C@@]12CC[C@@]3(C)[C@]4([H])CCc5cocc5[C@@]4(C)[C@H](C[C@]3([H])[C@@]1(C)CCCC2(C)C)OC(C)=O	WAADVUIWRUHATI-NXQORITBSA-N	C27H40O3	InChI=1S/C27H40O3/c1-17(28)30-23-14-22-25(4)12-7-11-24(2,3)20(25)10-13-26(22,5)21-9-8-18-15-29-16-19(18)27(21,23)6/h15-16,20-23H,7-14H2,1-6H3/t20-,21-,22+,23-,25-,26-,27+/m0/s1	412.60470				pmid	21548580;	;formula	C27H40O3
chebi:94159				4-[[3-(4-fluorophenyl)-1-phenyl-4-pyrazolyl]methylidene]-3-methyl-1H-pyrazol-5-one		NYSNWKVZPJLWBH-UHFFFAOYSA-N	346.358	C20H15FN4O	InChI=1S/C20H15FN4O/c1-13-18(20(26)23-22-13)11-15-12-25(17-5-3-2-4-6-17)24-19(15)14-7-9-16(21)10-8-14/h2-12H,1H3,(H,23,26)	CC1=NNC(=O)C1=CC2=CN(N=C2C3=CC=C(C=C3)F)C4=CC=CC=C4				lincs	LSM-4775;	;formula	C20H15FN4O
chebi:17839		chebi:23762	chebi:14160		7,8-dihydropteroate		313.29166	C14H13N6O3	WBFYVDCHGVNRBH-UHFFFAOYSA-M	7,8-dihydropteroate	4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoate	Nc1nc2NCC(CNc3ccc(cc3)C([O-])=O)=Nc2c(=O)[nH]1	InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1		chebi:38796		kegg	C00921;	;metacyc	7-8-DIHYDROPTEROATE;	;formula	C14H13N6O3;	;pmid	9118956
chebi:68332				robinetinidol-(4alpha,8)-gallocatechin		O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)ccc34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1cc(O)c(O)c(O)c1	KQBOEJCDGYYZJZ-ITCYIJQVSA-N	(2R,2'R,3S,3'S,4S)-2,2'-bis(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5',7,7'-pentol	594.51960	InChI=1S/C30H26O13/c31-12-1-2-13-22(7-12)42-29(11-5-19(36)26(40)20(37)6-11)27(41)23(13)24-16(33)9-15(32)14-8-21(38)28(43-30(14)24)10-3-17(34)25(39)18(35)4-10/h1-7,9,21,23,27-29,31-41H,8H2/t21-,23-,27-,28+,29+/m0/s1	C30H26O13				pmid	21192716;	;formula	C30H26O13;	;reaxys	8181628
chebi:75698				dG15		Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2CO)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)O1	d(G)15	InChI=1S/C150H181N75O88P14/c151-136-181-106-91(121(228)196-136)166-31-211(106)76-1-46(227)62(286-76)17-271-314(243,244)301-48-3-78(213-33-168-93-108(213)183-138(153)198-123(93)230)288-64(48)19-273-316(247,248)303-50-5-80(215-35-170-95-110(215)185-140(155)200-125(95)232)290-66(50)21-275-318(251,252)305-52-7-82(217-37-172-97-112(217)187-142(157)202-127(97)234)292-68(52)23-277-320(255,256)307-54-9-84(219-39-174-99-114(219)189-144(159)204-129(99)236)294-70(54)25-279-322(259,260)309-56-11-86(221-41-176-101-116(221)191-146(161)206-131(101)238)296-72(56)27-281-324(263,264)311-58-13-88(223-43-178-103-118(223)193-148(163)208-133(103)240)298-74(58)29-283-326(267,268)313-60-15-90(225-45-180-105-120(225)195-150(165)210-135(105)242)299-75(60)30-284-327(269,270)312-59-14-89(224-44-179-104-119(224)194-149(164)209-134(104)241)297-73(59)28-282-325(265,266)310-57-12-87(222-42-177-102-117(222)192-147(162)207-132(102)239)295-71(57)26-280-323(261,262)308-55-10-85(220-40-175-100-115(220)190-145(160)205-130(100)237)293-69(55)24-278-321(257,258)306-53-8-83(218-38-173-98-113(218)188-143(158)203-128(98)235)291-67(53)22-276-319(253,254)304-51-6-81(216-36-171-96-111(216)186-141(156)201-126(96)233)289-65(51)20-274-317(249,250)302-49-4-79(214-34-169-94-109(214)184-139(154)199-124(94)231)287-63(49)18-272-315(245,246)300-47-2-77(285-61(47)16-226)212-32-167-92-107(212)182-137(152)197-122(92)229/h31-90,226-227H,1-30H2,(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H3,151,181,196,228)(H3,152,182,197,229)(H3,153,183,198,230)(H3,154,184,199,231)(H3,155,185,200,232)(H3,156,186,201,233)(H3,157,187,202,234)(H3,158,188,203,235)(H3,159,189,204,236)(H3,160,190,205,237)(H3,161,191,206,238)(H3,162,192,207,239)(H3,163,193,208,240)(H3,164,194,209,241)(H3,165,195,210,242)/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+/m0/s1	5'-d(*gp*gp*gp*gp*gp*gp*gp*gp*gp*gp*gp*gp*gp*gp*g)-3'	single-stranded dG15	SMPYPBREAYUIEY-NWWZTPQUSA-N	p(dG)15	d(Gp)14G	C150H181N75O88P14	4876.12450				pmid	8634294;	;formula	C150H181N75O88P14
chebi:113368				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(propyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		381.514	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)CCCN2C(=CN=N2)CO1)[C@H](C)CO)C	InChI=1S/C19H35N5O3/c1-5-8-22(4)12-18-15(2)11-23(16(3)13-25)19(26)7-6-9-24-17(14-27-18)10-20-21-24/h10,15-16,18,25H,5-9,11-14H2,1-4H3/t15-,16-,18-/m1/s1	C19H35N5O3	DWRDFVJCWRIGSC-JFIYKMOQSA-N		chebi:24995		lincs	LSM-24779;	;formula	C19H35N5O3
chebi:111709				N-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-tetrazolyl)acetamide		FEGVFSOLSHLDDV-ZRGWGRIASA-N	445.516	InChI=1S/C21H31N7O4/c1-14-9-28(15(2)12-29)21(31)8-16-7-17(23-20(30)11-27-13-22-24-25-27)5-6-18(16)32-19(14)10-26(3)4/h5-7,13-15,19,29H,8-12H2,1-4H3,(H,23,30)/t14-,15+,19-/m1/s1	C21H31N7O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)C)[C@@H](C)CO				lincs	LSM-23123;	;formula	C21H31N7O4
chebi:101202				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(3-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(4-morpholinyl)propyl]acetamide		541.660	C25H39N3O8S	InChI=1S/C25H39N3O8S/c1-33-20-4-2-5-22(14-20)37(31,32)28-16-19(29)17-35-18-24-23(28)7-6-21(36-24)15-25(30)26-8-3-9-27-10-12-34-13-11-27/h2,4-5,14,19,21,23-24,29H,3,6-13,15-18H2,1H3,(H,26,30)/t19-,21-,23+,24-/m0/s1	COC1=CC(=CC=C1)S(=O)(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)NCCCN4CCOCC4)O	KOAYSPOFMXWQDS-SJROBZAFSA-N		chebi:35358		lincs	LSM-12571;	;formula	C25H39N3O8S
chebi:20096				3-dehydrosphingosine		3-ketosphingosine	C18H35NO2	VWTPJNGTEYZXFV-ZWKQNVPVSA-N	297.47600	(2S,4E)-2-amino-1-hydroxyoctadec-4-en-3-one	InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17,20H,2-13,16,19H2,1H3/b15-14+/t17-/m0/s1	CCCCCCCCCCCCC\\C=C\\C(=O)[C@@H](N)CO		chebi:55380	chebi:22478	chebi:51689		kegg	C06121;	;formula	C18H35NO2
chebi:189669				2,5-dimethoxy-4-bromophenethylamine		4-Bromo-2,5-dimethoxyphenylethylamine	2-(4-Bromo-2,5-dimethoxyphenyl)ethylamine	YMHOBZXQZVXHBM-UHFFFAOYSA-N	C10H14BrNO2	4-Bromo-2,5-dimethoxyphenethylamine	260.12800	InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3	2-(4-bromo-2,5-dimethoxyphenyl)ethanamine	COc1cc(CCN)c(OC)cc1Br		chebi:55436		cas	66142-81-2;	;beilstein	4863873;	;formula	C10H14BrNO2
chebi:65629				16beta-[(O-(2-O-(E)-cinnamoyl-beta-D-xylopyranosyl)-(1->2)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]-3beta-[(beta-D-glucopyranosyl)oxy]-17alpha-hydroxycholest-5-en-22-one		[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)\\C=C\\c3ccccc3)[C@H]2OC(C)=O)[C@]1(O)[C@@H](C)C(=O)CCC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1031.18570	XPJVFNVOMZCPBQ-QLOXOBCISA-N	(3beta,16beta,20R)-16-[(2-O-acetyl-3-O-{2-O-[(2E)-3-phenylprop-2-enoyl]-beta-D-xylopyranosyl}-alpha-L-arabinopyranosyl)oxy]-17-hydroxy-22-oxocholest-5-en-3-yl beta-D-glucopyranoside	InChI=1S/C54H78O19/c1-27(2)12-16-36(57)28(3)54(65)40(23-35-33-15-14-31-22-32(18-20-52(31,5)34(33)19-21-53(35,54)6)69-49-45(64)44(63)43(62)39(24-55)70-49)71-51-48(68-29(4)56)46(38(59)26-67-51)73-50-47(42(61)37(58)25-66-50)72-41(60)17-13-30-10-8-7-9-11-30/h7-11,13-14,17,27-28,32-35,37-40,42-51,55,58-59,61-65H,12,15-16,18-26H2,1-6H3/b17-13+/t28-,32-,33+,34-,35-,37+,38-,39+,40-,42-,43+,44-,45+,46-,47+,48+,49+,50-,51-,52-,53-,54+/m0/s1	C54H78O19		chebi:47622	chebi:22798	chebi:36087		pmid	11515577;	;formula	C54H78O19
chebi:99772				[(2R,3R,6R)-3-amino-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-2-oxanyl]methanol		UZCFPAZMYSFTCU-JMSVASOKSA-N	C15H21N5O2	303.360	C1C[C@H]([C@@H](O[C@H]1CCN2C=C(N=N2)C3=CC=CC=N3)CO)N	InChI=1S/C15H21N5O2/c16-12-5-4-11(22-15(12)10-21)6-8-20-9-14(18-19-20)13-3-1-2-7-17-13/h1-3,7,9,11-12,15,21H,4-6,8,10,16H2/t11-,12-,15+/m1/s1				lincs	LSM-11151;	;formula	C15H21N5O2
chebi:49704				iridium(3+)		Ir3	MILUBEOXRNEUHS-UHFFFAOYSA-N	IRIDIUM (III) ION	Ir	Iridium(III)	[Ir+3]	InChI=1S/Ir/q+3	Ir(III)	iridium(3+)	192.21700				cas	22555-00-6;	;pdbechem	IR3;	;reaxys	6093363;	;formula	Ir
chebi:57606				5-oxoprolinate		5-oxoproline	ODHCTXKNWHHXJC-UHFFFAOYSA-M	5-oxoprolinate anion	[O-]C(=O)C1CCC(=O)N1	128.10600	InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1	5-oxopyrrolidine-2-carboxylate	C5H6NO3	Pyroglutamate		chebi:33558		beilstein	4135383;	;gmelin	327019;	;formula	C5H6NO3
chebi:45492				(2E,3S)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1,3-dihydro-2,3'-biindol-2'(1'H)-one		(2Z,3S)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1,3-dihydro-2,3'-biindol-2'(1'H)-one	C22H23N3O5S	[H]OC1([H])C([H])([H])C([H])([H])N(C([H])([H])C1([H])[H])S(=O)(=O)c1c([H])c([H])c2N([H])C(=O)\\C(c2c1[H])=C1/N([H])c2c([H])c([H])c([H])c([H])c2[C@@]1(O[H])C([H])([H])[H]	InChI=1S/C22H23N3O5S/c1-22(28)16-4-2-3-5-18(16)23-20(22)19-15-12-14(6-7-17(15)24-21(19)27)31(29,30)25-10-8-13(26)9-11-25/h2-7,12-13,23,26,28H,8-11H2,1H3,(H,24,27)/b20-19-/t22-/m0/s1	441.50124	(2E,3S)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1,3-dihydro-2,3'-biindol-2'(1'H)-one	AYOAIABDFUJDKQ-SQJPUDIVSA-N				pdbechem	RYU;	;formula	C22H23N3O5S
chebi:103415				1-[[(3R,9S,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		C33H49N5O6	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	YYAGCQUXHYGTOT-RZDWVWPCSA-N	611.773	InChI=1S/C33H49N5O6/c1-22(2)34-33(42)37(6)20-30-23(3)19-38(24(4)21-39)31(40)28-18-27(36-32(41)35-26-13-8-7-9-14-26)15-16-29(28)44-25(5)12-10-11-17-43-30/h7-9,13-16,18,22-25,30,39H,10-12,17,19-21H2,1-6H3,(H,34,42)(H2,35,36,41)/t23-,24+,25+,30+/m0/s1		chebi:24995		lincs	LSM-14759;	;formula	C33H49N5O6
chebi:123779				N-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3	XXBVUIDNUVBELT-XAEBNIDXSA-N	616.876	InChI=1S/C35H60N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h17-18,21,26-29,33,40H,7-16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27+,28+,33-/m1/s1	C35H60N4O5		chebi:24995		lincs	LSM-35221;	;formula	C35H60N4O5
chebi:123596				1-(4-chlorophenyl)-3-[(2S,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		C22H30ClN5O4	C1CCC(C1)(C2=CN(N=N2)CC[C@H]3CC[C@@H]([C@H](O3)CO)NC(=O)NC4=CC=C(C=C4)Cl)O	InChI=1S/C22H30ClN5O4/c23-15-3-5-16(6-4-15)24-21(30)25-18-8-7-17(32-19(18)14-29)9-12-28-13-20(26-27-28)22(31)10-1-2-11-22/h3-6,13,17-19,29,31H,1-2,7-12,14H2,(H2,24,25,30)/t17-,18+,19-/m1/s1	463.958	CRKZLQDDCDYEJL-CEXWTWQISA-N				lincs	LSM-35038;	;formula	C22H30ClN5O4
chebi:40038				3-(5-\{[5-(carbamoylamino)-2-oxo-2H-indol-3-yl]methyl\}-1H-pyrrol-3-yl)-N-(2-piperidin-1-ylethyl)benzamide		3-(5-{[5-(carbamoylamino)-2-oxo-2H-indol-3-yl]methyl}-1H-pyrrol-3-yl)-N-(2-piperidin-1-ylethyl)benzamide	PWZOBKJHPWISGC-UHFFFAOYSA-N	3-[5-({5-[(AMINOCARBONYL)AMINO]-2-OXO-2H-INDOL-3-YL}METHYL)-1H-PYRROL-3-YL]-N-(2-PIPERIDIN-1-YLETHYL)BENZAMIDE	InChI=1S/C28H30N6O3/c29-28(37)32-21-7-8-25-23(15-21)24(27(36)33-25)16-22-14-20(17-31-22)18-5-4-6-19(13-18)26(35)30-9-12-34-10-2-1-3-11-34/h4-8,13-15,17,31H,1-3,9-12,16H2,(H,30,35)(H3,29,32,37)	C28H30N6O3	[H]N([H])C(=O)N([H])c1c([H])c([H])c2=NC(=O)C(=c2c1[H])C([H])([H])c1c([H])c(c([H])n1[H])-c1c([H])c([H])c([H])c(c1[H])C(=O)N([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	498.57644		chebi:22702		pdbechem	464;	;formula	C28H30N6O3
chebi:57403				prostaglandin I2(1-)		InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1	prostaglandin I2	351.45710	KAQKFAOMNZTLHT-OZUDYXHBSA-M	[H][C@]12C[C@@H](O)[C@H](\\C=C\\[C@@H](O)CCCCC)[C@@]1([H])C\\C(O2)=C\\CCCC([O-])=O	(5Z,13E,15S)-6,9alpha-epoxy-11alpha,15-dihydroxyprosta-5,13-dienoate	prostaglandin I2 anion	C20H31O5		chebi:59326		beilstein	8135954;	;formula	C20H31O5
chebi:7479				Naratriptan hydrochloride		C17H26ClN3O2S	InChI=1S/C17H25N3O2S.ClH/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14;/h3-4,11-12,14,18-19H,5-10H2,1-2H3;1H	N-Methyl-3-(1-methyl-4-piperidyl)indole-5-ethanesulfonamide monohydrochloride	N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide hydrochloride	C17H25N3O2S.HCl	AWEZYKMQFAUBTD-UHFFFAOYSA-N	Naratriptan HCl	371.92606	[H+].[Cl-].CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1				cas	143388-64-1;	;drugbank	DB00952;	;kegg	D00674;	;beilstein	7786629;	;formula	C17H25N3O2S.HCl	C17H26ClN3O2S
chebi:53086				N-(2,4-dinitrophenyl)-L-proline		OC(=O)[C@@H]1CCCN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O	DNP-Pro	DNP-L-Pro	MVZXUWLTGGBNHL-VIFPVBQESA-N	281.22150	InChI=1S/C11H11N3O6/c15-11(16)9-2-1-5-12(9)8-4-3-7(13(17)18)6-10(8)14(19)20/h3-4,6,9H,1-2,5H2,(H,15,16)/t9-/m0/s1	1-(2,4-dinitrophenyl)-L-proline	C11H11N3O6	1-(2,4-Dinitrophenyl)-L-proline		chebi:83822		cas	1655-55-6;	;beilstein	5608202	93597;	;pmid	14500876	23509012;	;formula	C11H11N3O6
chebi:94821				(1R,15R,18S,19R,20R)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester		354.444	BLGXFZZNTVWLAY-KSOYODCDSA-N	InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18-,19+/m0/s1	C21H26N2O3	COC(=O)[C@H]1[C@H](CC[C@@H]2[C@H]1C[C@@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O				lincs	LSM-6031;	;formula	C21H26N2O3
chebi:101383				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=C(C=CC(=C4)F)F	IELDZLYSVNRCSJ-QBLKZJFASA-N	C22H24F2N2O6S	InChI=1S/C22H24F2N2O6S/c1-33(29,30)26-14-3-5-19-16(7-14)17-8-15(31-20(11-27)22(17)32-19)9-21(28)25-10-12-6-13(23)2-4-18(12)24/h2-7,15,17,20,22,26-27H,8-11H2,1H3,(H,25,28)/t15-,17+,20+,22-/m0/s1	482.499		chebi:35358		lincs	LSM-12746;	;formula	C22H24F2N2O6S
chebi:105948				N-(6-phenyl-5-imidazo[2,1-b]thiazolyl)benzamide		C18H13N3OS	C1=CC=C(C=C1)C2=C(N3C=CSC3=N2)NC(=O)C4=CC=CC=C4	InChI=1S/C18H13N3OS/c22-17(14-9-5-2-6-10-14)20-16-15(13-7-3-1-4-8-13)19-18-21(16)11-12-23-18/h1-12H,(H,20,22)	MCSIZAMXJUWZDC-UHFFFAOYSA-N	319.382				lincs	LSM-17309;	;formula	C18H13N3OS
chebi:68478				everolimus		Afinitor	C53H83NO14	42-O-(2-Hydroxyethyl)rapamycin	InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1	everolimus	40-O-(2-hydroxyethyl)-rapamycin	(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone	958.22440	everolimusum	(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-1,18-dihydroxy-12-{(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0(4,9)]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone	[H][C@]1(CC[C@@H](OCCO)[C@@H](C1)OC)C[C@@H](C)[C@]1([H])CC(=O)[C@H](C)\\C=C(C)\\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\\C=C\\C=C\\C=C(C)\\[C@H](C[C@]2([H])CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@@]2([H])C(=O)O1)OC	Everolimus	HKVAMNSJSFKALM-GKUWKFKPSA-N		chebi:15734	chebi:35681	chebi:24995	chebi:63944	chebi:25698	chebi:3992		wikipedia	Everolimus;	;kegg	D02714;	;hmdb	HMDB15529;	;formula	C53H83NO14;	;drugbank	DB01590;	;cas	159351-69-6;	;patent	WO2012066502	CN102138903	RU2008143550;	;pmid	22967800	22683823	22404500	22461124	22986894	22969095	22983698
chebi:67964				hopane-6beta,11alpha,22,27-tetraol		476.73150	JRAYNDRWHLVRPV-ZEZQLZSKSA-N	InChI=1S/C30H52O4/c1-25(2)11-8-12-28(6)23(25)21(33)16-29(7)24(28)20(32)15-22-27(5)13-9-18(26(3,4)34)19(27)10-14-30(22,29)17-31/h18-24,31-34H,8-17H2,1-7H3/t18-,19-,20+,21+,22+,23-,24+,27-,28-,29+,30-/m0/s1	(6beta,11alpha)-hopane-6,11,22,27-tetrol	CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(CO)[C@@H]2C[C@@H](O)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)C[C@@]12C	C30H52O4				reaxys	21448553;	;formula	C30H52O4;	;pmid	21473608
chebi:24880				isoaspartyl-amino acid		isoaspartyl-amino acids		chebi:46761		
chebi:67236				attenoside		939.04580	C44H74O21	(2Z,6E,10E,14S)-14-{[4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	InChI=1S/C44H74O21/c1-7-44(6,65-42-37(57)34(54)38(27(19-47)62-42)63-40-35(55)31(51)28(48)24(5)59-40)16-10-15-22(3)12-8-11-21(2)13-9-14-23(4)20-58-43-39(33(53)30(50)26(18-46)61-43)64-41-36(56)32(52)29(49)25(17-45)60-41/h7,11,14-15,24-43,45-57H,1,8-10,12-13,16-20H2,2-6H3/b21-11+,22-15+,23-14-/t24-,25+,26+,27+,28-,29+,30+,31+,32-,33-,34+,35+,36+,37+,38+,39+,40-,41-,42-,43+,44+/m0/s1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@](C)(CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	CWAXZXSFUDEMIX-ZIKBFGBNSA-N				pmid	20081114	20701244;	;formula	C44H74O21;	;reaxys	15811856
chebi:119108				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3-oxanyl]benzamide		C27H28N2O4	HQJSXCNUPDQHFZ-GVAUOCQISA-N	InChI=1S/C27H28N2O4/c30-18-25-24(29-27(32)21-9-5-2-6-10-21)16-15-23(33-25)17-26(31)28-22-13-11-20(12-14-22)19-7-3-1-4-8-19/h1-14,23-25,30H,15-18H2,(H,28,31)(H,29,32)/t23-,24+,25-/m0/s1	444.523	C1C[C@H]([C@@H](O[C@@H]1CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3)CO)NC(=O)C4=CC=CC=C4				lincs	LSM-30557;	;formula	C27H28N2O4
chebi:71619				UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine		UDP-3-O-[(3R)-3-hydroxymyristoyl]-D-glucosamine	791.67210	InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1	UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine	UDP-3-O-(beta-hydroxymyristoyl)-D-glucosamine	ZFPNNOXCEDQJQS-SSVOXRMNSA-N	CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](N)[C@H](O[C@H](CO)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	C29H51N3O18P2	UDP-3-O-[(3R)-3-hydroxymyristoyl]-alpha-D-glucosamine	uridine 5'-(3-{2-amino-2-deoxy-3-O-[(3R)-hydroxytetradecanoyl]-alpha-D-glucopyranosyl} dihydrogen diphosphate)		chebi:61440		kegg	C06022;	;metacyc	UDP-OHMYR-GLUCOSAMINE;	;formula	C29H51N3O18P2
chebi:111276				5-fluoro-1H-indole-2-carboxylic acid		C9H6FNO2	179.148	C1=CC2=C(C=C1F)C=C(N2)C(=O)O	InChI=1S/C9H6FNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)	WTXBRZCVLDTWLP-UHFFFAOYSA-N		chebi:46867		lincs	LSM-22732;	;formula	C9H6FNO2
chebi:112886				3-methyl-N-[oxo-[(2,4,6-trimethyl-3-pyridinyl)amino]methyl]benzamide		JVAKZRCTQPKWMX-UHFFFAOYSA-N	CC1=CC=CC(=C1)C(=O)NC(=O)NC2=C(N=C(C=C2C)C)C	InChI=1S/C17H19N3O2/c1-10-6-5-7-14(8-10)16(21)20-17(22)19-15-11(2)9-12(3)18-13(15)4/h5-9H,1-4H3,(H2,19,20,21,22)	297.352	C17H19N3O2		chebi:22723		lincs	LSM-24296;	;formula	C17H19N3O2
chebi:87382				1,1'-(propane-1,2-diyl)dibenzene		InChI=1S/C15H16/c1-13(15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3	1,1'-(propane-1,2-diyl)dibenzene	(1-phenylpropan-2-yl)benzene	1,1'-(1-methyl-1,2-ethanediyl)bisbenzene	XLWCIHPMASUXPI-UHFFFAOYSA-N	C15H16	196.28750	alpha-methylbibenzyl	CC(Cc1ccccc1)c1ccccc1				cas	5814-85-7;	;reaxys	2042840;	;formula	C15H16
chebi:107715				N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-thiophen-2-ylbutanamide		XGJKXIQPTYXYCS-UHFFFAOYSA-N	C1CCC2=C(C1)N=C(S2)NC(=O)CCCC3=CC=CS3	306.449	InChI=1S/C15H18N2OS2/c18-14(9-3-5-11-6-4-10-19-11)17-15-16-12-7-1-2-8-13(12)20-15/h4,6,10H,1-3,5,7-9H2,(H,16,17,18)	C15H18N2OS2				lincs	LSM-19094;	;formula	C15H18N2OS2
chebi:125418				3-[4-[2-[[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-2-oxolanyl]-2-purinyl]amino]ethyl]phenyl]propanoic acid		C23H29N7O6	PAOANWZGLPPROA-PNXXNBOHSA-N	499.521	InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16?,17?,18-,22+/m0/s1	CCNC(=O)[C@@H]1C(C([C@@H](O1)N2C=NC3=C2N=C(N=C3N)NCCC4=CC=C(C=C4)CCC(=O)O)O)O		chebi:26394		lincs	LSM-36905;	;formula	C23H29N7O6
chebi:65024				3-hydroxy-3-(thiazol-2-yl)indolin-2-one		3-hydroxy-3-(1,3-thiazol-2-yl)-2,3-dihydro-1H-indol-2-one	BURKMBCVRAOKIE-UHFFFAOYSA-N	OC1(C(=O)Nc2ccccc12)c1nccs1	C11H8N2O2S	InChI=1S/C11H8N2O2S/c14-9-11(15,10-12-5-6-16-10)7-3-1-2-4-8(7)13-9/h1-6,15H,(H,13,14)	232.25800		chebi:38459	chebi:26878		pmid	19567706;	;formula	C11H8N2O2S;	;reaxys	8621280
chebi:68884				kaempferol 3-O-beta-D-apiofuranosyl-7-O-alpha-L-rhamnopyranoside		564.49210	3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-deoxy-alpha-L-mannopyranoside	SVQKJHRWPYLYKM-BRPMHDARSA-N	C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2OC[C@](O)(CO)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O	C26H28O14	InChI=1S/C26H28O14/c1-10-17(30)19(32)20(33)24(37-10)38-13-6-14(29)16-15(7-13)39-21(11-2-4-12(28)5-3-11)22(18(16)31)40-25-23(34)26(35,8-27)9-36-25/h2-7,10,17,19-20,23-25,27-30,32-35H,8-9H2,1H3/t10-,17-,19+,20+,23-,24-,25-,26+/m0/s1		chebi:27848		pmid	22014228;	;formula	C26H28O14
chebi:78212				2-acylglycero-3-phospho-1'-glycerol(1-)		C7H13O9PR	OCC(O)COP([O-])(=O)OCC(CO)OC([*])=O		chebi:78210		formula	C7H13O9PR
chebi:82905				N-acyltetradecasphingosine-1-phosphoethanolamine zwitterion		CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC([*])=O	393.43540	tetradecaCer-PE zwitterion	N-acyltetradecasphing-4-enine-1-phosphoethanolamine	tetradecaceramide-1-phosphoethanolamine zwitterion	N-acyltetradecasphing-4-enine-1-phosphoethanolamine zwitterion	C17H34N2O6PR		chebi:73202		formula	C17H34N2O6PR
chebi:111945				2-methoxy-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C28H39N3O5/c1-20-16-31(14-13-22-9-7-6-8-10-22)21(2)18-36-25-12-11-23(29-27(32)19-34-4)15-24(25)28(33)30(3)17-26(20)35-5/h6-12,15,20-21,26H,13-14,16-19H2,1-5H3,(H,29,32)/t20-,21+,26+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CCC3=CC=CC=C3	YLSSHOUFIJNTGO-LZCXECNNSA-N	C28H39N3O5	497.627		chebi:24995		lincs	LSM-23358;	;formula	C28H39N3O5
chebi:66689				megathyrin A		1alpha,7beta,14beta-trihydroxy-ent-7alpha,20-epoxy-kaur-16-en-15-one	348.43330	(1alpha,5beta,7beta,8alpha,9beta,10alpha,13alpha,14R)-1,7,14-trihydroxy-7,20-epoxykaur-16-en-15-one	InChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-19(24,20(12,15(10)22)16(11)23)8-13(18)17(2,3)7-6-14(18)21/h11-14,16,21,23-24H,1,4-9H2,2-3H3/t11-,12-,13+,14-,16+,18-,19+,20-/m0/s1	[H][C@@]12CC[C@@H]3[C@@H](O)[C@]1(C(=O)C3=C)[C@@]1(O)C[C@]3([H])C(C)(C)CC[C@H](O)[C@@]23CO1	VPZCKRKZFRCZMX-FINWQXJNSA-N	C20H28O5		chebi:36130	chebi:38131		reaxys	8238556;	;formula	C20H28O5;	;pmid	18491868	14735442	7528785
chebi:120751				spiro[1,3-dihydroperimidine-2,1'-cycloheptane]		C1CCCC2(CC1)NC3=CC=CC4=C3C(=CC=C4)N2	252.355	C17H20N2	InChI=1S/C17H20N2/c1-2-4-12-17(11-3-1)18-14-9-5-7-13-8-6-10-15(19-17)16(13)14/h5-10,18-19H,1-4,11-12H2	DHXWVWPVLLJSRG-UHFFFAOYSA-N				lincs	LSM-32193;	;formula	C17H20N2
chebi:116852				2-[(2-furanylmethylthio)methyl]imidazo[1,2-a]pyrimidine		InChI=1S/C12H11N3OS/c1-3-11(16-6-1)9-17-8-10-7-15-5-2-4-13-12(15)14-10/h1-7H,8-9H2	245.302	C12H11N3OS	IXSXGQYKFGAUOB-UHFFFAOYSA-N	C1=CN2C=C(N=C2N=C1)CSCC3=CC=CO3				lincs	LSM-28302;	;formula	C12H11N3OS
chebi:32941				heptacosane		n-heptacosane	380.73350	heptacosane	BJQWYEJQWHSSCJ-UHFFFAOYSA-N	C27H56	CH3-[CH2]25-CH3	InChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3	CCCCCCCCCCCCCCCCCCCCCCCCCCC		chebi:83563		beilstein	1706242;	;formula	C27H56;	;cas	593-49-7;	;reaxys	1706242;	;knapsack	C00030471;	;pmid	23949856	17328933
chebi:72617				alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc		alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	WPLYIJJPUZAJNX-VSBGWNQXSA-N	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	C39H65N3O29	1039.93610	InChI=1S/C39H65N3O29/c1-10(47)40-19-13(50)4-39(38(61)62,71-32(19)22(52)14(51)5-43)63-9-18-23(53)27(57)28(58)36(67-18)68-30-17(8-46)66-35(20(26(30)56)41-11(2)48)70-33-25(55)16(7-45)65-37(29(33)59)69-31-21(42-12(3)49)34(60)64-15(6-44)24(31)54/h13-37,43-46,50-60H,4-9H2,1-3H3,(H,40,47)(H,41,48)(H,42,49)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24+,25-,26+,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37-,39+/m0/s1	N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine	NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-3GlcNAcbeta				pmid	19443021;	;formula	C39H65N3O29
chebi:63416				4-amino-5-ammoniomethyl-2-methylpyrimidine		Cc1ncc(C[NH3+])c(N)n1	4-amino-5-aminomethyl-2-methylpyrimidine	139.17830	4-amino-5-azaniumylmethyl-2-methylpyrimidine	OZOHTVFCSKFMLL-UHFFFAOYSA-O	C6H11N4	(4-amino-2-methylpyrimidin-5-yl)methanaminium	InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)/p+1				formula	C6H11N4
chebi:112209				2-[3-(2-furanylmethyl)-4-imino-6,6-dimethyl-2-oxo-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-1-yl]-N-phenylacetamide		InChI=1S/C24H24N4O4S/c1-24(2)11-17-18(14-32-24)33-22-20(17)21(25)27(12-16-9-6-10-31-16)23(30)28(22)13-19(29)26-15-7-4-3-5-8-15/h3-10,25H,11-14H2,1-2H3,(H,26,29)	C24H24N4O4S	CC1(CC2=C(CO1)SC3=C2C(=N)N(C(=O)N3CC(=O)NC4=CC=CC=C4)CC5=CC=CO5)C	GHVVXYUMOHKPEU-UHFFFAOYSA-N	464.539				lincs	LSM-23621;	;formula	C24H24N4O4S
chebi:61133				N,N-dihydroxy-L-isoleucinate		InChI=1S/C6H13NO4/c1-3-4(2)5(6(8)9)7(10)11/h4-5,10-11H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1	162.16380	N,N-dihydroxy-L-isoleucine	N,N-dihydroxy-L-isoleucine(1-)	C6H12NO4	(2S,3S)-2-(dihydroxyamino)-3-methylpentanoate	N,N-dihydroxy-L-isoleucine anion	N,N-dihydroxy-L-isoleucinate	SCCQCCCXSLYFHJ-WHFBIAKZSA-M	CC[C@H](C)[C@H](N(O)O)C([O-])=O		chebi:59699	chebi:35757		formula	C6H12NO4
chebi:28197		chebi:23558	chebi:4306		daidzein		7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one	Daidzein	7,4'-dihydroxyisoflavone	InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H	7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	254.23750	C15H10O4	Oc1ccc(cc1)-c1coc2cc(O)ccc2c1=O	4',7-dihydroxyisoflavone	daidzeol	ZQSIJRDFPHDXIC-UHFFFAOYSA-N	isoaurostatin	7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone		chebi:55465		wikipedia	Daidzein;	;lincs	LSM-2935;	;kegg	C10208;	;formula	C15H10O4;	;lipid_maps_instance	LMPK12050038;	;beilstein	231523;	;metacyc	DAIDZEIN;	;knapsack	C00009380;	;pmid	23342971	23337939	23267126	11193416	9544566	23439294	16802696;	;cas	486-66-8;	;hmdb	HMDB03312;	;reaxys	231523
chebi:6839				Methoxamine		C11H17NO3	InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3	Methoxamine	WJAJPNHVVFWKKL-UHFFFAOYSA-N	COc1ccc(OC)c(c1)C(O)C(C)N	211.258				cas	390-28-3;	;lincs	LSM-4423;	;kegg	D08201	C07513;	;formula	C11H17NO3
chebi:105807				2-[[cyclohexyl(oxo)methyl]amino]-1,3-benzothiazole-6-carboxylic acid methyl ester		C16H18N2O3S	QWGJMDUXYXQLKG-UHFFFAOYSA-N	InChI=1S/C16H18N2O3S/c1-21-15(20)11-7-8-12-13(9-11)22-16(17-12)18-14(19)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,17,18,19)	318.392	COC(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)C3CCCCC3				lincs	LSM-17168;	;formula	C16H18N2O3S
chebi:47922				methyl 1-\{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl\}-L-prolyl-beta-phenyl-L-phenylalaninate		UUPZYAHONNHULX-CJBSCAABSA-N	CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)OC	576.72642	methyl 1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninate	InChI=1S/C33H44N4O5/c1-22(34-2)30(38)35-28(25-18-11-6-12-19-25)32(40)37-21-13-20-26(37)31(39)36-29(33(41)42-3)27(23-14-7-4-8-15-23)24-16-9-5-10-17-24/h4-5,7-10,14-17,22,25-29,34H,6,11-13,18-21H2,1-3H3,(H,35,38)(H,36,39)/t22-,26-,28-,29-/m0/s1	MV1	C33H44N4O5		chebi:47923	chebi:25248		formula	C33H44N4O5
chebi:120165				1-[(2S,3R,6S)-6-[2-(4-cyclopentyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propylurea		InChI=1S/C19H33N5O3/c1-2-10-20-19(26)21-16-8-7-15(27-18(16)13-25)9-11-24-12-17(22-23-24)14-5-3-4-6-14/h12,14-16,18,25H,2-11,13H2,1H3,(H2,20,21,26)/t15-,16+,18+/m0/s1	379.498	YRYFLIZLJGNRPZ-LZLYRXPVSA-N	C19H33N5O3	CCCNC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CCN2C=C(N=N2)C3CCCC3				lincs	LSM-31608;	;formula	C19H33N5O3
chebi:122023				1-(2-methylphenyl)-3-[[(5-methyl-3-thiophenyl)-oxomethyl]amino]thiourea		InChI=1S/C14H15N3OS2/c1-9-5-3-4-6-12(9)15-14(19)17-16-13(18)11-7-10(2)20-8-11/h3-8H,1-2H3,(H,16,18)(H2,15,17,19)	QVZUXRAEAHDNBV-UHFFFAOYSA-N	C14H15N3OS2	CC1=CC=CC=C1NC(=S)NNC(=O)C2=CSC(=C2)C	305.421				lincs	LSM-33466;	;formula	C14H15N3OS2
chebi:67818				caryophyllene oxide		Caryophyllene oxide	220.35050	InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1	C15H24O	(1R,4R,6R,10S)-9-Methylene-4,12,12-trimethyl-5-oxatricyclo[8.2.0.0(4,6)]dodecane	NVEQFIOZRFFVFW-RGCMKSIDSA-N	(-)-Epoxycaryophyllene	[H][C@@]12CCC(=C)[C@@]3([H])CC(C)(C)[C@]3([H])CC[C@@]1(C)O2		chebi:32955		cas	1139-30-6;	;kegg	C16908;	;pmid	21438586;	;formula	C15H24O
chebi:50818				hematite		blood stone	Blutstein	hematite	haematite	Haematit	Fe2O3	oligist	oligiste	hematita		chebi:50819		cas	1317-60-8;	;kegg	C19555;	;formula	Fe2O3
chebi:96181				LSM-7560		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)CN4CCOCC4)[C@@H](C)CO	C29H39N3O6S	InChI=1S/C29H39N3O6S/c1-22-18-32(23(2)21-33)39(35,36)28-12-11-25(10-9-24-7-5-4-6-8-24)17-26(28)38-27(22)19-30(3)29(34)20-31-13-15-37-16-14-31/h4-12,17,22-23,27,33H,13-16,18-21H2,1-3H3/t22-,23+,27+/m1/s1	BANHLTBDTXCVOB-KHVXQDHOSA-N	557.704				lincs	LSM-7560;	;formula	C29H39N3O6S
chebi:65787				7,8-dihydroxyflavanone		7,8-dihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one	C15H12O4	256.25340	OXEDXEXEXGPMOG-UHFFFAOYSA-N	InChI=1S/C15H12O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-7,13,16,18H,8H2	Oc1ccc2C(=O)CC(Oc2c1O)c1ccccc1		chebi:38749		chemspider	21375590;	;pmid	14577694;	;formula	C15H12O4;	;reaxys	233694
chebi:122241				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		InChI=1S/C21H28N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,10-11,14,16-19,24H,5,8-9,12-13H2,1H3,(H,22,25)(H,23,26)/t14-,17+,18-,19-/m0/s1	DRBUEWBLJCFPHK-VLQPXKRTSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3CCC3	372.459	C21H28N2O4				lincs	LSM-33684;	;formula	C21H28N2O4
chebi:84006				(R)-triticonazole		PPDBOQMNKNNODG-ZGUWOUCSSA-N	(1R,5E)-5-(4-chlorobenzylidene)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol	InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9+/t17-/m0/s1	CC1(C)CC\\C(=C/c2ccc(Cl)cc2)[C@@]1(O)Cn1cncn1	C17H20ClN3O	317.81300		chebi:84005		reaxys	19042793;	;formula	C17H20ClN3O
chebi:51994				fulvalene		fulvalene	Fulvalen	XEOSBIMHSUFHQH-UHFFFAOYSA-N	5-(2,4-cyclopentadien-1-ylidene)-1,3-cyclopentadiene	1,1'-bi[cylopentadienylidene]	C10H8	fulvaleno	bicyclopentadienylidene	[5,5']bicyclopentadienylidene	InChI=1S/C10H8/c1-2-6-9(5-1)10-7-3-4-8-10/h1-8H	128.17050	C1=CC(C=C1)=C1C=CC=C1	1,1'-bi(cyclopenta-2,4-dien-1-ylidene)				wikipedia	Fulvalene;	;beilstein	2037214;	;formula	C10H8;	;gmelin	305994;	;cas	91-12-3;	;reaxys	2037214
chebi:63910				4-methylpentan-1-ol		C6H14O	4-Methyl-1-pentanol	102.17480	2-Methyl-5-pentanol	InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3	Isohexyl alcohol	4-methylpentan-1-ol	iso-Hexanol	CC(C)CCCO	PCWGTDULNUVNBN-UHFFFAOYSA-N	Isohexanol	4-Methylpentanol		chebi:50584	chebi:15734		wikipedia	4-Methylpentan-1-ol;	;beilstein	1731303;	;hmdb	HMDB59889;	;formula	C6H14O;	;cas	1320-98-5	626-89-1;	;patent	US2011177571;	;pmid	1616394;	;reaxys	1731303
chebi:99432				LSM-10811		C34H39N3O5	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)C5=CC=CC=C5N2C)[C@H](C)CO	LTECXWQWCPQLLD-IQLGONJTSA-N	569.692	InChI=1S/C34H39N3O5/c1-22-17-37(23(2)20-38)33(39)32-31(28-14-7-8-15-29(28)36(32)4)27-13-6-5-11-26(27)21-42-30(22)19-35(3)18-24-10-9-12-25(16-24)34(40)41/h5-16,22-23,30,38H,17-21H2,1-4H3,(H,40,41)/t22-,23-,30-/m1/s1		chebi:46867		lincs	LSM-10811;	;formula	C34H39N3O5
chebi:18341		chebi:7069	chebi:21446	chebi:23659	chebi:13963		diacetylchitobiosyldiphosphodolichol		diacetylchitobiosyldiphosphodolichols		chebi:23102		
chebi:39211				spinosad		Tracer	Tracer Naturalyte	Natroba	Spinosad		chebi:39210		cas	168316-95-8;	;wikipedia	Spinosad;	;kegg	D09384;	;pmid	22898623	23016960	21681919	22223469	21770013	22812139	22620695	23010868	22226761	22958307	22847768	21701441	22607066	22533085	21895692	22608138	22629193	21980712	20607816	22115944	22926932	22141112	23032800	22177544	22797324;	;formula	
chebi:66677				marineosin B		C25H35N3O2	InChI=1S/C25H35N3O2/c1-17-15-18-9-6-4-3-5-7-10-19-12-13-21(27-19)24(18)25(30-17)23(29-2)16-22(28-25)20-11-8-14-26-20/h8,11-14,17-18,23-24,26-27H,3-7,9-10,15-16H2,1-2H3/t17-,18-,23-,24-,25+/m0/s1	(1s,3S,3'S,4aS,15aS)-3'-methoxy-3-methyl-5'-(1H-pyrrol-2-yl)-3',4,4',4a,5,6,7,8,9,10,11,15a-dodecahydro-3H-spiro[12,15-epiminocyclotrideca[c]pyran-1,2'-pyrrole]	409.56430	[H][C@@]12CCCCCCCc3ccc([nH]3)[C@@]1([H])[C@@]1(O[C@@H](C)C2)N=C(C[C@@H]1OC)c1ccc[nH]1	JPTGQNMDWMSVSF-XOLQFJJLSA-N		chebi:25698		pmid	20218641	19007176	20141121;	;formula	C25H35N3O2;	;reaxys	19107684
chebi:34723				diphospho heptaacyl lipid A		2036.778	VOXDTCSXQHOYKC-FHXZEESPSA-N	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC	InChI=1S/C110H208N2O26P2/c1-8-15-22-29-36-43-45-46-48-55-62-68-75-82-98(117)130-91(78-71-64-57-50-39-32-25-18-11-4)85-96(115)111-103-107(135-101(120)84-90(114)77-70-63-56-49-38-31-24-17-10-3)105(122)95(134-110(103)138-140(126,127)128)89-129-109-104(112-97(116)86-92(79-72-65-58-51-40-33-26-19-12-5)131-99(118)81-74-67-60-53-42-35-28-21-14-7)108(106(94(88-113)133-109)137-139(123,124)125)136-102(121)87-93(80-73-66-59-52-41-34-27-20-13-6)132-100(119)83-76-69-61-54-47-44-37-30-23-16-9-2/h90-95,103-110,113-114,122H,8-89H2,1-7H3,(H,111,115)(H,112,116)(H2,123,124,125)(H2,126,127,128)/t90?,91?,92?,93?,94-,95-,103-,104-,105-,106-,107-,108-,109-,110-/m1/s1	Diphosphoryl heptaacyl lipid A	C110H208N2O26P2		chebi:25051		kegg	C13909;	;formula	C110H208N2O26P2
chebi:122502				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3-oxanyl]-4-oxanecarboxamide		InChI=1S/C17H25N3O5S/c21-10-14-13(19-16(23)11-3-6-24-7-4-11)2-1-12(25-14)9-15(22)20-17-18-5-8-26-17/h5,8,11-14,21H,1-4,6-7,9-10H2,(H,19,23)(H,18,20,22)/t12-,13-,14-/m1/s1	BGYIYMFDHNUKRK-MGPQQGTHSA-N	383.464	C17H25N3O5S	C1C[C@H]([C@H](O[C@H]1CC(=O)NC2=NC=CS2)CO)NC(=O)C3CCOCC3				lincs	LSM-33945;	;formula	C17H25N3O5S
chebi:80792				Isobyakangelicol		Anhydrobyakangelicin	GYJATVZZLSOXTA-UHFFFAOYSA-N	COc1c2ccoc2c(OCC(=O)C(C)C)c2oc(=O)ccc12	InChI=1S/C17H16O6/c1-9(2)12(18)8-22-17-15-11(6-7-21-15)14(20-3)10-4-5-13(19)23-16(10)17/h4-7,9H,8H2,1-3H3	C17H16O6	316.30530				kegg	C16914;	;formula	C17H16O6
chebi:127924				(1R)-2-benzoyl-1-(hydroxymethyl)-7-methoxy-N-propyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C26H30N4O4/c1-3-11-27-25(33)29-14-26(15-29)16-30(24(32)17-7-5-4-6-8-17)21(13-31)23-22(26)19-10-9-18(34-2)12-20(19)28-23/h4-10,12,21,28,31H,3,11,13-16H2,1-2H3,(H,27,33)/t21-/m0/s1	BMCDYGKMUWCUEK-NRFANRHFSA-N	CCCNC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5=CC=CC=C5	C26H30N4O4	462.542				lincs	LSM-39480;	;formula	C26H30N4O4
chebi:35248				dTDP-D-glucose		InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15?/m0/s1	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	C16H26N2O16P2	564.32904	YSYKRGRSMLTJNL-KFQCIAAJSA-N	thymidine 5'-[3-(D-glucopyranosyl) dihydrogen diphosphate]		chebi:15700		formula	C16H26N2O16P2
chebi:115618				2-[3-[2-(2-furanylmethylamino)-2-oxoethyl]-5-[(4-methylphenyl)methylidene]-4-oxo-2-thiazolidinylidene]acetic acid ethyl ester		426.487	UCWSAHOOLYRYJB-UHFFFAOYSA-N	InChI=1S/C22H22N2O5S/c1-3-28-21(26)12-20-24(14-19(25)23-13-17-5-4-10-29-17)22(27)18(30-20)11-16-8-6-15(2)7-9-16/h4-12H,3,13-14H2,1-2H3,(H,23,25)	C22H22N2O5S	CCOC(=O)C=C1N(C(=O)C(=CC2=CC=C(C=C2)C)S1)CC(=O)NCC3=CC=CO3				lincs	LSM-27075;	;formula	C22H22N2O5S
chebi:16196		chebi:25664	chebi:104361	chebi:7741	chebi:44741		oleic acid		ZQPPMHVWECSIRJ-KTKRTIGZSA-N	cis-oleic acid	Oelsaeure	cis-9-octadecenoic acid	(9Z)-Octadecenoic acid	CCCCCCCC\\C=C/CCCCCCCC(O)=O	C18:1 n-9	cis-Delta(9)-octadecenoic acid	18:1Delta9cis	(Z)-Octadec-9-enoic acid	18:1 n-9	C18H34O2	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-	282.46140	OLEIC ACID	Oleic acid	(9Z)-octadec-9-enoic acid	Octadec-9-enoic acid	Oleate		chebi:36021		wikipedia	Oleic_acid;	;pdbechem	OLA;	;kegg	D02315	C00712;	;formula	C18H34O2;	;lipid_maps_instance	LMFA01030002;	;beilstein	1726542;	;knapsack	C00001232;	;reaxys	1726542;	;cas	112-80-1;	;hmdb	HMDB00207;	;ecmdb	ECMDB21348;	;gmelin	57556	109551;	;drugbank	DB04224;	;pmid	6205897	15723125	18772370	25794012	23844805	24819471	11304127	5332408	19761868	15325315
chebi:79534				11beta,17beta-Dihydroxy-6alpha,17-dimethylandrost-4-en-3-one		332.47700	InChI=1S/C21H32O3/c1-12-9-14-15-6-8-21(4,24)20(15,3)11-17(23)18(14)19(2)7-5-13(22)10-16(12)19/h10,12,14-15,17-18,23-24H,5-9,11H2,1-4H3/t12-,14-,15-,17-,18+,19-,20-,21-/m0/s1	LZRQDFQQYIQZLG-YEYOAGGMSA-N	C21H32O3	C[C@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12				kegg	C15011;	;formula	C21H32O3
chebi:30402		chebi:30401	chebi:22137	chebi:30400		bis(molybdopterin)tungsten cofactor		tungstopterin	Nc1nc2NC3OC4COP([O-])(=O)O[Mg]OP([O-])(=O)OCC5OC6Nc7nc(N)[nH]c(=O)c7NC6C6=C5S[W]5(SC4=C(S5)C3Nc2c(=O)[nH]1)S6	InChI=1S/2C10H14N5O6PS2.Mg.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;/q;;+2;+4/p-8	TUNGSTOPTERIN	TXTOFHXWJBZWPO-UHFFFAOYSA-F	C20H20N10O12MgP2S4W	W-molybdopterin cofactor	990.78952	W(Dtpp-mP)2Mg	TUNGSTOPTERIN COFACTOR				drugbank	DB01794;	;pdbechem	PTT	PTE;	;formula	C20H20N10O12MgP2S4W
chebi:32354				4-hydroxybenzenesulfonic acid		p-hydroxybenzenesulfonic acid	Oc1ccc(cc1)S(O)(=O)=O	p-Phenolsulfonic acid	Phenolsulfonic acid	InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)	C6H6O4S	FEPBITJSIHRMRT-UHFFFAOYSA-N	p-Hydroxybenzenesulfonic acid	4-Sulfophenol	Hydroxybenzene-4-sulfonic acid	p-Sulfophenol	174.17544	Sulfocarbolic acid		chebi:33555		beilstein	1869034;	;cas	98-67-9;	;kegg	D01403	C12849;	;reaxys	1869034;	;formula	C6H6O4S
chebi:69053				(1S,3S,3aR,6S,6aR,9aS,9bS)-6-isocyano-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6a,7,8,9a,9b-decahydro-1H-phenalene		[H][C@@]12CC[C@](C)([N+]#[C-])[C@]3([H])CCC(=C)[C@@]([H])([C@@H](C[C@@H]1C)C=C(C)C)[C@]23[H]	C21H31N	YLUPPLFDZXAQDE-YMJVXHRNSA-N	297.47750	InChI=1S/C21H31N/c1-13(2)11-16-12-15(4)17-9-10-21(5,22-6)18-8-7-14(3)19(16)20(17)18/h11,15-20H,3,7-10,12H2,1-2,4-5H3/t15-,16+,17+,18+,19-,20+,21-/m0/s1				pmid	21985105;	;formula	C21H31N
chebi:4428				Deoxypeganine		3-Deoxyvasicine	172.227	C1CN2Cc3ccccc3N=C2C1	WUFQLZTXIWKION-UHFFFAOYSA-N	C11H12N2	Deoxypeganine	InChI=1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2				cas	495-59-0;	;lincs	LSM-2290;	;kegg	C10656;	;knapsack	C00002149;	;formula	C11H12N2
chebi:62947				ammonium acetate		azanium acetate	E 264	NH4OAc	AcONH4	[NH4+].CC([O-])=O	ammonium ethanoate	CH3CO2NH4	77.08250	InChI=1S/C2H4O2.H3N/c1-2(3)4;/h1H3,(H,3,4);1H3	INS No. 264	CH3COONH4	acetic acid, ammonium salt	C2H7NO2	USFZMSVCRYTOJT-UHFFFAOYSA-N	E264	E-264				wikipedia	Ammonium_acetate;	;cas	631-61-8;	;reaxys	3564799	10774525;	;formula	C2H7NO2;	;pmid	1180897	21165426
chebi:118636				1-[2-[(2S,5S,6S)-5-[[anilino(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-propan-2-ylurea		CC(C)NC(=O)NCC[C@@H]1CC[C@@H]([C@H](O1)CO)NC(=O)NC2=CC=CC=C2	InChI=1S/C19H30N4O4/c1-13(2)21-18(25)20-11-10-15-8-9-16(17(12-24)27-15)23-19(26)22-14-6-4-3-5-7-14/h3-7,13,15-17,24H,8-12H2,1-2H3,(H2,20,21,25)(H2,22,23,26)/t15-,16-,17+/m0/s1	C19H30N4O4	378.467	IMWIUMROKHVEKK-YESZJQIVSA-N				lincs	LSM-30085;	;formula	C19H30N4O4
chebi:50759		chebi:7276	chebi:21715		N-formyl amino acid		N-formyl-amino acids	N-formyl amino acids		chebi:51569		kegg	C02853;	;formula	
chebi:90283				11beta,13-dihydrolactucopicrin		11beta,13-Dihydrolactucopicrin	11,13-dihydrolactucopicrin	C23H24O7	ICJJPTZLMALYBH-ZUQDHHQASA-N	(3S,3aR,4S,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl (4-hydroxyphenyl)acetate	InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3/t12-,17-,20+,21-,22-/m0/s1	412.433	OCC1=CC(=O)C2=C(C)C[C@@H]([C@]3([C@H](C)C(=O)O[C@@]3([C@@]12[H])[H])[H])OC(=O)CC=4C=CC(O)=CC4		chebi:15734	chebi:37667	chebi:36130	chebi:51689		cas	125519-47-3;	;reaxys	6670530;	;knapsack	C00033520;	;formula	C23H24O7;	;pmid	17226150
chebi:70692				(-)-(3S)-1-(3,4-dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol		O[C@@H](CC\\C=C\\c1ccccc1)CCc1ccc(O)c(O)c1	298.37620	C19H22O3	4-[(3S,6E)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol	OELWYQGRQUQQPD-AUNFYEFLSA-N	InChI=1S/C19H22O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-4,6-8,11,13-14,17,20-22H,5,9-10,12H2/b8-4+/t17-/m0/s1		chebi:35681		reaxys	18603446;	;formula	C19H22O3
chebi:46784		chebi:43776		diglyme		di(2-methoxyethyl) ether	COCCOCCOC	diethylene glycol dimethyl ether	SBZXBUIDTXKZTM-UHFFFAOYSA-N	1-methoxy-2-(2-methoxyethoxy)ethane	134.17356	InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3	2,2'-oxybis[1-(methyloxy)ethane]	CH3-O-CH2-CH2-O-CH2-CH2-O-CH3	2,2'-oxybis(1-methoxyethane)	2,5,8-trioxanonane	Diglyme	C6H14O3	bis(2-methoxyethyl) ether		chebi:46774		wikipedia	Diglyme;	;beilstein	1736101;	;pdbechem	M2M;	;formula	C6H14O3;	;gmelin	26843;	;cas	111-96-6;	;drugbank	DB02935;	;pmid	12003540	23552701;	;reaxys	1736101
chebi:34040				1,2-Bis(4-nitrophenyl)ethane		4,4'-Dinitrodibenzyl	InChI=1S/C14H12N2O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10H,1-2H2	272.257	BSNKHEKTRWNNAC-UHFFFAOYSA-N	C14H12N2O4	1,2-Bis(4-nitrophenyl)ethane	[O-][N+](=O)c1ccc(CCc2ccc(cc2)[N+]([O-])=O)cc1				cas	736-30-1;	;kegg	C14589;	;formula	C14H12N2O4
chebi:80961				5-formyluracil		uracil 5-carbaldehyde	2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde	C5H4N2O3	FoU	140.097	5fU	N1C(NC=C(C1=O)C=O)=O	OHAMXGZMZZWRCA-UHFFFAOYSA-N	InChI=1S/C5H4N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1-2H,(H2,6,7,9,10)		chebi:17478		cas	1195-08-0;	;pdbechem	FYU;	;kegg	C17206;	;pmid	14510466	8764944	26679556	10780494	11425519	26547069	12903278	15134443	25946119	23936307	17989488	12531390;	;formula	C5H4N2O3
chebi:58147				4-(2-aminophenyl)-2,4-dioxobutanoate		4-(2-aminophenyl)-2,4-dioxobutanoate	CAOVWYZQMPNAFJ-UHFFFAOYSA-M	Nc1ccccc1C(=O)CC(=O)C([O-])=O	InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)/p-1	C10H8NO4	206.17480	4-(2-aminophenyl)-2,4-dioxobutanoate(1-)	4-(2-aminophenyl)-2,4-dioxobutanoate anion		chebi:35979		formula	C10H8NO4
chebi:73855				Gly-Ala		146.14450	InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1	VPZXBVLAVMBEQI-VKHMYHEASA-N	C[C@H](NC(=O)CN)C(O)=O	C5H10N2O3	glycylalanine	Gly-L-Ala	GA	N-Glycylalanine	glycyl-L-alanine		chebi:46761		cas	3695-73-6;	;reaxys	1724445;	;formula	C5H10N2O3
chebi:106244				(2S,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C29H34FN3O4	OEWYWQPTOLBINC-OWOAZTCBSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)CC4=CC=C(C=C4)F)[C@@H](C)CO	InChI=1S/C29H34FN3O4/c1-19-15-33(20(2)18-34)29(35)25-13-22(24-7-5-6-8-26(24)36-4)14-31-28(25)37-27(19)17-32(3)16-21-9-11-23(30)12-10-21/h5-14,19-20,27,34H,15-18H2,1-4H3/t19-,20-,27+/m0/s1	507.597				lincs	LSM-17605;	;formula	C29H34FN3O4
chebi:68488				alkyl,acyl-sn-glycero-3-phosphoethanolamine zwitterion		acyl,alkyl-sn-glycero-3-phosphoethanolamine zwitterion	alkyl,acyl-sn-glycero-3-phosphoethanolamine	acyl,alkyl-sn-glycero-3-phosphoethanolamine	[H][C@@](CO[*])(COP([O-])(=O)OCC[NH3+])O[*]	C5H12NO6PR2				formula	C5H12NO6PR2
chebi:4682				dolasetron		O=C(OC1CC2CC3CC(C1)N2CC3=O)c1c[nH]c2ccccc12	Dolasetron	324.374	UKTAZPQNNNJVKR-UHFFFAOYSA-N	C19H20N2O3	InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2		chebi:38064		cas	115956-12-2;	;kegg	C07866	D07867;	;formula	C19H20N2O3
chebi:16437		chebi:12462	chebi:21554	chebi:7153		N-acetyl-L-histidine		N-Acetylhistidine	InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1	N(2)-acetyl-L-histidine	N-acetyl histidine	KBOJOGQFRVVWBH-ZETCQYMHSA-N	N-alpha-L-histidine	N-Acetyl-L-histidine	197.19136	CC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O	N-Hydroxy-aabp	C8H11N3O3		chebi:21545	chebi:84076		kegg	C02997;	;hmdb	HMDB32055;	;formula	C8H11N3O3;	;cas	2497-02-1;	;metacyc	CPD-424;	;reaxys	748618;	;pmid	9084403	9770642	26800898	5949241	7357028
chebi:7522				neriifolin		[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1O	534.68144	Digitoxigenin 3-(alpha-L-thevetoside)	VPUNMTHWNSJUOG-BAOINKAISA-N	3beta-(6-deoxy-3-O-methyl-alpha-L-glucopyranosyloxy)-14-hydroxy-5beta-card-20(22)-enolide	C30H46O8	Neriifolin	InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1		chebi:38092		agr	IND22067651;	;kegg	C08876;	;formula	C30H46O8;	;lipid_maps_instance	LMST01120021;	;cas	466-07-9;	;beilstein	100752;	;pmid	19591858	14790880	14783447	6677038	22563390	21459134	19306191	20438743	16793926;	;knapsack	C00003632
chebi:60120				(R)-nipecotic acid zwitterion		(3R)-piperidinium-3-carboxylate	C6H11NO2	[O-]C(=O)[C@@H]1CCC[NH2+]C1	(3R)-piperidine-3-carboxylate	(3R)-nipecotic acid zwitterion	(R)-piperidine-3-carboxylic acid zwitterion	XJLSEXAGTJCILF-RXMQYKEDSA-N	(R)-piperidinium-3-carboxylate	InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1	129.15700	(3R)-hexahydronicotinic acid zwitterion	(3R)-piperidine-3-carboxylic acid zwitterion				formula	C6H11NO2
chebi:95385				(2S,3R,4S)-1-ethylsulfonyl-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		398.452	CCS(=O)(=O)N1[C@@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C#CC3=CC=CC=C3F)CO	InChI=1S/C21H19FN2O3S/c1-2-28(26,27)24-19(13-23)21(20(24)14-25)17-11-8-15(9-12-17)7-10-16-5-3-4-6-18(16)22/h3-6,8-9,11-12,19-21,25H,2,14H2,1H3/t19-,20-,21-/m1/s1	UCQARJGLVBPITC-NJDAHSKKSA-N	C21H19FN2O3S				lincs	LSM-6764;	;formula	C21H19FN2O3S
chebi:2988				Baloxine		CQSFDKICYDHRGT-XSGSXHBCSA-N	COC(=O)C1=C2Nc3ccccc3[C@@]22CCN3CC(=O)C[C@](C1)([C@H](C)O)[C@@H]23	368.427	C21H24N2O4	Baloxine	InChI=1S/C21H24N2O4/c1-12(24)20-9-13(25)11-23-8-7-21(19(20)23)15-5-3-4-6-16(15)22-17(21)14(10-20)18(26)27-2/h3-6,12,19,22,24H,7-11H2,1-2H3/t12-,19-,20-,21-/m0/s1				cas	38225-09-1;	;kegg	C09045;	;formula	C21H24N2O4
chebi:87112				acid red 44		disodium 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate	502.42800	C.I. Acid Red 44	[Na+].[Na+].Oc1ccc2cc(cc(c2c1N=Nc1cccc2ccccc12)S([O-])(=O)=O)S([O-])(=O)=O	Crystal Tertracid Ponceau 6R	Crystal Scarlet 6R	brilliant crystal scarlet 6R	C20H12N2Na2O7S2	crystal scarlet	FUGCXLNGEHFIOA-UHFFFAOYSA-L	crystal ponceau 6R	Acid Ponceau 6R	C.I. 16250	InChI=1S/C20H14N2O7S2.2Na/c23-17-9-8-13-10-14(30(24,25)26)11-18(31(27,28)29)19(13)20(17)22-21-16-7-3-5-12-4-1-2-6-15(12)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2	ponceau 6R	Acid Leather Ponceau 6R				cas	2766-77-0;	;reaxys	4105519;	;formula	C20H12N2Na2O7S2;	;pmid	19631464	19406575
chebi:30916				2-oxoglutarate(1-)		2-ketoglutarate	145.09020	InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-1	C5H5O5	KPGXRSRHYNQIFN-UHFFFAOYSA-M	OC(=O)CCC(=O)C([O-])=O	4-carboxy-2-oxobutanoate		chebi:35695		beilstein	4132418;	;gmelin	2159365;	;formula	C5H5O5;	;reaxys	4132418
chebi:90912				rolapitant hydrochloride (anhydrous)		SCH 619734	Rolapitant hydrochloride anhydrous	C25H27ClF6N2O2	rolapitant monohydrochloride	536.938	C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2(NC[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C.Cl	InChI=1S/C25H26F6N2O2.ClH/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22;/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34);1H/t16-,22-,23-;/m1./s1	rolapitant.HCl	rolapitant hydrochloride	VEWAWEMXVUFANV-PVBCUUEWSA-N	(5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-2-oxo-8-phenyl-1,7-diazaspiro[4.5]decan-7-ium chloride	SCH619734	(5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one hydrochloride				cas	858102-79-1;	;pmid	26535019	26467681;	;formula	C25H27ClF6N2O2;	;reaxys	15570171
chebi:23948				erythro-3-methylmalic acid		C5H8O5	rel-(2R,3S)-2-hydroxy-3-methylbutanedioic acid		chebi:25312		beilstein	5731961;	;formula	C5H8O5
chebi:48327				5-(3-hydroxybutan-2-yl)isolongifol-5-ene		InChI=1S/C19H32O/c1-12(13(2)20)15-8-9-17(3,4)19-10-7-14(11-19)18(5,6)16(15)19/h12-14,20H,7-11H2,1-6H3/t12?,13?,14-,19-/m0/s1	C19H32O	3-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]butan-2-ol	CC(O)C(C)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1	276.45678	3-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)butan-2-ol	FUGCDICKIUVODR-LQEHGROVSA-N				patent	WO2007030963;	;formula	C19H32O
chebi:65086				gamma-L-glutamylbutirosin B(3+)		[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H](NC(=O)[C@@H](O)CCNC(=O)CC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O	C26H51N6O15	(2R)-2-ammonio-5-{[(3S)-4-{[(1R,2S,3R,4R,5S)-5-ammonio-4-[(2,6-diammonio-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxy-3-(beta-D-ribofuranosyloxy)cyclohexyl]amino}-3-hydroxy-4-oxobutyl]amino}-5-oxopentanoate	InChI=1S/C26H48N6O15/c27-6-12-17(37)19(39)15(30)25(44-12)46-21-9(29)5-10(16(36)22(21)47-26-20(40)18(38)13(7-33)45-26)32-23(41)11(34)3-4-31-14(35)2-1-8(28)24(42)43/h8-13,15-22,25-26,33-34,36-40H,1-7,27-30H2,(H,31,35)(H,32,41)(H,42,43)/p+3/t8-,9-,10+,11-,12+,13+,15+,16-,17+,18+,19+,20+,21+,22+,25+,26-/m0/s1	YGLNWHGPOZHVMV-BHZFYAMWSA-Q	687.71430	gamma-L-glutamyl-butirosin B				pmid	17462573;	;formula	C26H51N6O15
chebi:49976				zinc dichloride		dichlorozinc	zinc chloride, anhydrous	chlorure de zinc	butter of zinc	[Cl-].[Cl-].[Zn++]	zinc(2+) chloride	zinc(II) chloride	zinc chloride	JIAARYAFYJHUJI-UHFFFAOYSA-L	InChI=1S/2ClH.Zn/h2*1H;/q;;+2/p-2	ZnCl2	Cl2Zn	136.29540	zinc dichloride	Zinkchlorid				wikipedia	Zinc_Chloride;	;kegg	D02058;	;gmelin	430396;	;formula	Cl2Zn;	;cas	7646-85-7;	;molbase	1125;	;pmid	23471775	23399499	23514640	23763136	23546181	23761032	9730919	23574241	23021350	7615984	23739012
chebi:130489				(1S)-N-(3,5-dimethyl-4-isoxazolyl)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		CCS(=O)(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)NC5=C(ON=C5C)C	DXDVJROCPRKFRC-GOSISDBHSA-N	InChI=1S/C23H29N5O6S/c1-5-35(31,32)27-10-23(11-27)12-28(22(30)25-20-13(2)26-34-14(20)3)18(9-29)21-19(23)16-7-6-15(33-4)8-17(16)24-21/h6-8,18,24,29H,5,9-12H2,1-4H3,(H,25,30)/t18-/m1/s1	C23H29N5O6S	503.573				lincs	LSM-42038;	;formula	C23H29N5O6S
chebi:116012				2-methoxy-N-[(4R,7S,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		465.541	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	InChI=1S/C23H35N3O7/c1-15-10-26(22(28)14-31-5)16(2)12-33-19-8-7-17(24-21(27)13-30-4)9-18(19)23(29)25(3)11-20(15)32-6/h7-9,15-16,20H,10-14H2,1-6H3,(H,24,27)/t15-,16+,20-/m0/s1	LPUASZNJMDRPQZ-YRNRMSPPSA-N	C23H35N3O7		chebi:24995		lincs	LSM-27468;	;formula	C23H35N3O7
chebi:83519				galaxolidone		InChI=1S/C18H24O2/c1-10-9-20-16(19)13-8-15-14(7-12(10)13)17(3,4)11(2)18(15,5)6/h7-8,10-11H,9H2,1-6H3	4,6,6,7,8,8-hexamethyl-4,6,7,8-tetrahydrocyclopenta[g]isochromen-1(3H)-one	CC1C(C)(C)c2cc3C(C)COC(=O)c3cc2C1(C)C	272.38200	PGMHPYRIXBRRQD-UHFFFAOYSA-N	C18H24O2		chebi:18946		pmid	20521786	16309730;	;formula	C18H24O2;	;reaxys	9920899
chebi:125562				4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide		307.389	MXWDSZWTBOCWBK-UHFFFAOYSA-N	InChI=1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,22H,3-7,12H2,1-2H3,(H,17,21)(H,18,20)	CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCC(=O)NO	C16H25N3O3		chebi:22702		lincs	LSM-37091;	;formula	C16H25N3O3
chebi:15448		chebi:10819	chebi:18506	chebi:140		(1-hydroxycyclohexyl)acetyl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1(O)CCCCC1	907.71508	InChI=1S/C29H48N7O18P3S/c1-28(2,23(40)26(41)32-9-6-18(37)31-10-11-58-19(38)12-29(42)7-4-3-5-8-29)14-51-57(48,49)54-56(46,47)50-13-17-22(53-55(43,44)45)21(39)27(52-17)36-16-35-20-24(30)33-15-34-25(20)36/h15-17,21-23,27,39-40,42H,3-14H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,21-,22-,23+,27-/m1/s1	PWNCFVRYBIYOCK-SVHODSNWSA-N	(1-Hydroxycyclohexan-1-yl)acetyl-CoA	C29H48N7O18P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(1-hydroxycyclohexyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:20060		kegg	C04316;	;formula	C29H48N7O18P3S
chebi:36058				daphnane		InChI=1S/C22H37N/c1-5-10-22-18-7-6-11-21(18)13-8-16-14-23(21)19(22)17(15(2)3)9-12-20(16,22)4/h15-19H,5-14H2,1-4H3/t16-,17-,18-,19+,20+,21-,22-/m1/s1	C22H37N	CGPFADLKIPZYRE-OWLUANBVSA-N	[H][C@]12[C@H](CC[C@@]3(C)[C@@H]4CC[C@@]5(CCC[C@@]5([H])[C@]13CCC)N2C4)C(C)C	315.53592	daphnane				formula	C22H37N
chebi:92856				N-[(4-acetamidophenyl)methylideneamino]-2-cyclohexylacetamide		OFLMBTVBZWBGTQ-UHFFFAOYSA-N	C17H23N3O2	301.384	InChI=1S/C17H23N3O2/c1-13(21)19-16-9-7-15(8-10-16)12-18-20-17(22)11-14-5-3-2-4-6-14/h7-10,12,14H,2-6,11H2,1H3,(H,19,21)(H,20,22)	CC(=O)NC1=CC=C(C=C1)C=NNC(=O)CC2CCCCC2		chebi:13248	chebi:22160		lincs	LSM-3084;	;formula	C17H23N3O2
chebi:71344				beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc		GlcNAcb1-3GalNAca	2-acetamido-3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-alpha-D-galactopyranose	C16H28N2O11	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	424.40030	GlcNAcbeta1-3GalNAcalpha	FJGXDMQHNYEUHI-GVGNQZIPSA-N	InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12+,13-,14-,15+,16+/m1/s1	beta-D-GlcNAc-(1->3)-alpha-D-GalNAc				pmid	19443021	25568069;	;formula	C16H28N2O11
chebi:70911				N-2-hydroxy-henicosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		N-2-hydroxy-heneicosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine	APDOHCXNXAIUDD-SNEAHRROSA-N	775.13380	CCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	C43H87N2O7P	InChI=1S/C43H87N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-42(47)43(48)44-40(38-52-53(49,50)51-37-36-45(4,5)6)41(46)34-31-28-25-23-20-21-24-27-30-33-39(2)3/h31,34,39-42,46-47H,7-30,32-33,35-38H2,1-6H3,(H-,44,48,49,50)/b34-31+/t40-,41+,42?/m0/s1		chebi:70775		formula	C43H87N2O7P
chebi:115019				8-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-1,4-dioxa-8-azaspiro[4.5]decane		UEXINIASTXLPIV-UHFFFAOYSA-N	InChI=1S/C17H17ClN4O2/c18-11-1-2-13-12(9-11)14-15(21-13)16(20-10-19-14)22-5-3-17(4-6-22)23-7-8-24-17/h1-2,9-10,21H,3-8H2	344.796	C1CN(CCC12OCCO2)C3=NC=NC4=C3NC5=C4C=C(C=C5)Cl	C17H17ClN4O2				lincs	LSM-26481;	;formula	C17H17ClN4O2
chebi:108913				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide		573.746	InChI=1S/C30H43N3O6S/c1-21-17-33(22(2)20-34)30(35)26-11-8-12-27(31-40(36,37)25-15-13-24(38-4)14-16-25)29(26)39-28(21)19-32(3)18-23-9-6-5-7-10-23/h8,11-16,21-23,28,31,34H,5-7,9-10,17-20H2,1-4H3/t21-,22-,28-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	VVRSDBHKTRDHNY-DQCZWYHMSA-N	C30H43N3O6S		chebi:35358		lincs	LSM-20312;	;formula	C30H43N3O6S
chebi:17342		chebi:21352	chebi:6160	chebi:6265	chebi:13054	chebi:13136	chebi:21202		L-2-aminohexano-6-lactam		L-Lysine 1,6-lactam	L-2-Amino-hexano-6-lactam	N[C@H]1CCCCNC1=O	128.17236	C6H12N2O	InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m0/s1	BOWUOGIPSRVRSJ-YFKPBYRVSA-N	(3S)-3-aminoazepan-2-one	L-alpha-amino-epsilon-caprolactam	L-alpha-Aminocaprolactam		chebi:19471		beilstein	80946;	;kegg	C02837;	;reaxys	80946;	;formula	C6H12N2O
chebi:5935				Integerrimine		HKODIGSRFALUTA-IKZAEVNJSA-N	335.395	Integerrimine	C18H25NO5	InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4+/t11-,14-,15-,18-/m1/s1	C\\C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23		chebi:25106		cas	480-79-5;	;kegg	C10328;	;knapsack	C00002092;	;formula	C18H25NO5
chebi:64222				(3S,6R)-6-hydroxy-3,7-dimethyloctanoate		187.25610	CC(C)[C@H](O)CC[C@H](C)CC([O-])=O	(3S,6R)-6-hydroxy-3,7-dimethyloctanoate	IQBGVZDRJBTLDN-DTWKUNHWSA-M	InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1/t8-,9+/m0/s1	C10H19O3		chebi:64223		formula	C10H19O3
chebi:88266				(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-containing glycerolipid		a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-containing glycerolipid	C22H33OR	313.498	*C(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O		chebi:33308		formula	C22H33OR
chebi:116062				N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		InChI=1S/C24H37N3O5/c1-16-13-26(3)17(2)15-32-21-7-6-19(25-23(28)18-8-10-31-11-9-18)12-20(21)24(29)27(4)14-22(16)30-5/h6-7,12,16-18,22H,8-11,13-15H2,1-5H3,(H,25,28)/t16-,17+,22+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C	YTFMHZRWJRHUBM-JLHGSKIFSA-N	C24H37N3O5	447.569		chebi:24995		lincs	LSM-27518;	;formula	C24H37N3O5
chebi:128484				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		InChI=1S/C32H35F3N4O5/c1-20-17-39(21(2)19-40)30(42)26-16-25(36-29(41)15-22-7-5-4-6-8-22)13-14-27(26)44-28(20)18-38(3)31(43)37-24-11-9-23(10-12-24)32(33,34)35/h4-14,16,20-21,28,40H,15,17-19H2,1-3H3,(H,36,41)(H,37,43)/t20-,21-,28+/m1/s1	612.641	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	PRDAOTFPZPBVJB-CJYOKPGZSA-N	C32H35F3N4O5				lincs	LSM-40038;	;formula	C32H35F3N4O5
chebi:63249				(Z)-2-methylureidoperacrylic acid		(Z)-2-methyl-ureidoacrylate peracid	GHIKATUDZMBUJC-IHWYPQMZSA-N	(2Z)-3-(carbamoylamino)-2-methylprop-2-eneperoxoic acid	InChI=1S/C5H8N2O4/c1-3(4(8)11-10)2-7-5(6)9/h2,10H,1H3,(H3,6,7,9)/b3-2-	C\\C(=C\\NC(N)=O)C(=O)OO	C5H8N2O4	160.12800		chebi:52094		pmid	20400551;	;formula	C5H8N2O4
chebi:18102		chebi:44613	chebi:13147	chebi:21366	chebi:6279		O-octanoyl-L-carnitine		CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	L-Octanoylcarnitine	InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1	(3R)-3-octanoyloxy-4-(trimethylammonio)butanoate	O-octanoyl-R-carnitine	CXTATJFJDMJMIY-CYBMUJFWSA-N	L-octanoyl-L-carnitine	C15H29NO4	287.39510	O-octanoyl-(R)-carnitine		chebi:73039	chebi:75659	chebi:133445		pdbechem	OCB;	;kegg	C02838;	;hmdb	HMDB00791;	;formula	C15H29NO4;	;lipid_maps_instance	LMFA07070002;	;cas	25243-95-2;	;metacyc	L-OCTANOYLCARNITINE;	;pmid	22770225	23078175	6888266
chebi:122472				2-[(2S,5R,6S)-5-[[(cyclopentylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@@H]1CC[C@H]([C@H](O1)CO)NC(=O)NC2CCCC2	327.420	MHCXBMBZURQYRG-BFHYXJOUSA-N	C16H29N3O4	InChI=1S/C16H29N3O4/c1-19(2)15(21)9-12-7-8-13(14(10-20)23-12)18-16(22)17-11-5-3-4-6-11/h11-14,20H,3-10H2,1-2H3,(H2,17,18,22)/t12-,13+,14+/m0/s1				lincs	LSM-33915;	;formula	C16H29N3O4
chebi:72388				lysophosphatidylethanolamine zwitterion 18:1		lysophosphatidylethanolamine (18:1)	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	C23H45NO7P	LPE 18:1	478.5820	LPE(18:1)		chebi:67274		formula	C23H45NO7P
chebi:101590				N-[(2S,3S,6S)-6-[2-[[(3,5-dichlorophenyl)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		BBKVVMQWFBDXMC-GBESFXJTSA-N	C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NC(=O)C3CCOCC3	InChI=1S/C21H28Cl2N2O5/c22-15-9-14(10-16(23)11-15)20(27)24-6-3-17-1-2-18(19(12-26)30-17)25-21(28)13-4-7-29-8-5-13/h9-11,13,17-19,26H,1-8,12H2,(H,24,27)(H,25,28)/t17-,18-,19+/m0/s1	459.364	C21H28Cl2N2O5				lincs	LSM-12953;	;formula	C21H28Cl2N2O5
chebi:59144				3-bromomethyl-5,5-dimethylbutyrolactone		3-(bromomethyl)dihydro-5,5-dimethyl-2(3H)-furanone	C7H11BrO2	InChI=1S/C7H11BrO2/c1-7(2)3-5(4-8)6(9)10-7/h5H,3-4H2,1-2H3	207.06500	3-(bromomethyl)-5,5-dimethyldihydrofuran-2(3H)-one	3-(bromomethyl)-5,5-dimethyloxolan-2-one	CC1(C)CC(CBr)C(=O)O1	HUROMRVYVGXTOD-UHFFFAOYSA-N		chebi:22950		pmid	8075361	8075360	17226926;	;formula	C7H11BrO2;	;reaxys	25223806
chebi:83700				7-PAHSA(1-)		537.87800	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCC([O-])=O	USNXMSKYBRAGPQ-UHFFFAOYSA-M	InChI=1S/C34H66O4/c1-3-5-7-9-11-13-14-15-16-18-20-22-27-31-34(37)38-32(29-25-23-26-30-33(35)36)28-24-21-19-17-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,35,36)/p-1	7-(palmitoyloxy)octadecanoate	7-(hexadecanoyloxy)octadecanoate	hexadecanoyl-7-hydroxyoctadecanoate ester	7-(palmitoyloxy)stearate	C34H65O4	palmitoyl-7-hydroxystearate ester(1-)		chebi:57560		pmid	25303528;	;formula	C34H65O4
chebi:73011				germacranolide				chebi:37667		wikipedia	Germacranolide;	;formula	
chebi:96416				1-[[(4S,5S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@@H](C)CO	585.714	C30H39N3O7S	InChI=1S/C30H39N3O7S/c1-21-18-33(22(2)20-34)41(37,38)28-11-10-23(12-15-30(36)13-5-6-14-30)16-26(28)40-27(21)19-32(3)29(35)31-24-8-7-9-25(17-24)39-4/h7-11,16-17,21-22,27,34,36H,5-6,13-14,18-20H2,1-4H3,(H,31,35)/t21-,22-,27+/m0/s1	UFPGTWMRZCUHBI-BCQCSXDESA-N				lincs	LSM-7795;	;formula	C30H39N3O7S
chebi:25750				oxime		43.02470	oxime	CHNOR2	oximes	O\\N=C(\\[*])[*]				formula	CHNOR2
chebi:26806				succinate		succinic acid anion	succinates	succinate anion		chebi:35693		formula	
chebi:74287				(15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA(4-)		all-cis-(omega-6)-triacontatetraenoyl-CoA(4-)	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C51H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h8-9,11-12,14-15,17-18,38-40,44-46,50,61-62H,4-7,10,13,16,19-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-4/b9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1	1190.22000	C30:4(omega-6)-CoA(4-)	VSWHXAABAUMXIZ-TUGBWWEVSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	(15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA	(15Z,18Z,21Z,24Z)-triacontatetraenoyl-coenzyme A(4-)	C51H82N7O17P3S		chebi:77330		formula	C51H82N7O17P3S
chebi:125338				4-[(1,4-dioxo-2-naphthalenyl)amino]benzenesulfonamide		C16H12N2O4S	328.344	C1=CC=C2C(=C1)C(=O)C=C(C2=O)NC3=CC=C(C=C3)S(=O)(=O)N	InChI=1S/C16H12N2O4S/c17-23(21,22)11-7-5-10(6-8-11)18-14-9-15(19)12-3-1-2-4-13(12)16(14)20/h1-9,18H,(H2,17,21,22)	CSYFFQVEQXEIAB-UHFFFAOYSA-N		chebi:132142		lincs	LSM-36810;	;formula	C16H12N2O4S
chebi:47799				calcitetrol		1alpha,24R,25-trihydroxyvitamin D3	C27H44O4	calcitetrol	[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC[C@@H](O)C(C)(C)O	1alpha,24R,25(OH)3D3	432.63586	WFZKUWGUJVKMHC-UKBUZQLGSA-N	1alpha,24R,25-trihydroxycholecalciferol	InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1	(1S,3R,5Z,7E,24R,25)-9,10-secocholesta-5,7,10(19)-triene-1,3,24,25-tetrol				kegg	C18231;	;formula	C27H44O4
chebi:74830				1-linoleoyl-2-oleoyl-sn-glycero-3-phosphate		C39H71O8P	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)COP(O)(O)=O	1-(9Z,12Z)-octadecadienoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate	1-(9Z,12Z-octadecadienoyl)-2-(9Z-octadecenoyl)-glycero-3-phosphate	InChI=1S/C39H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37H,3-10,12,14-16,21-36H2,1-2H3,(H2,42,43,44)/b13-11-,19-17-,20-18-/t37-/m1/s1	698.95000	(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(phosphonooxy)propyl (9Z,12Z)-octadeca-9,12-dienoate	FIJDZRJJPLMKEQ-VCAYUJMESA-N	PA(18:2(9Z,12Z)/18:1(9Z))		chebi:29089		formula	C39H71O8P;	;lipid_maps_instance	LMGP10010348
chebi:52371		chebi:64960		N-(2-hydroxytetracosanoyl)sphinganine		ceramide-2' (sphinganine:N-C24:2OH)	C42H85NO4	InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h39-41,44-46H,3-38H2,1-2H3,(H,43,47)/t39-,40+,41?/m0/s1	N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxytetracosanamide	CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC	cer2'_24	668.12860	DGORBCXEWSENPF-MOKHYRRWSA-N	N-(2-hydroxytetracosanyl)-dihydrosphingosine	N-(2-hydroxytetracosanoyl)sphinganine		chebi:83247		formula	C42H85NO4
chebi:67275				beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->4)-[alpha-D-GalN-(1->2)]-[alpha-D-Glc-(1->3)]-beta-D-Man-(1->4)-[beta-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo		InChI=1S/C69H113N7O50/c1-14-27(73-13-83)36(94)41(99)63(108-14)120-51-38(96)29(75-17(4)85)61(124-55(51)58(72)104)119-50-37(95)28(74-16(3)84)60(123-54(50)57(71)103)118-49-30(76-18(5)86)62(109-15(2)31(49)89)117-48-25(12-82)114-67(56(125-59-26(70)35(93)32(90)21(8-78)110-59)53(48)122-65-43(101)40(98)34(92)23(10-80)112-65)116-47-24(11-81)113-66(52(44(47)102)121-64-42(100)39(97)33(91)22(9-79)111-64)115-45-19(87)6-69(107,68(105)106)126-46(45)20(88)7-77/h13-15,19-56,59-67,77-82,87-102,107H,6-12,70H2,1-5H3,(H2,71,103)(H2,72,104)(H,73,83)(H,74,84)(H,75,85)(H,76,86)(H,105,106)/t14-,15-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33-,34-,35-,36+,37-,38-,39+,40+,41-,42-,43-,44+,45-,46-,47-,48-,49-,50-,51-,52+,53+,54+,55+,56+,59-,60+,61+,62+,63+,64+,65-,66-,67+,69-/m1/s1	4,6-dideoxy-4-formamido-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucosyl-(1->4)-[2-deoxy-2-amino-alpha-D-galactosyl-(1->2)]-[alpha-D-glucosyl-(1->3)]-beta-D-mannosyl-(1->4)-[beta-D-glucosyl-(1->2)]-alpha-D-mannosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulosonic acid	beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN-(1->3)-beta-D-QuipNAc-(1->4)-[alpha-D-GalpN-(1->2)]-[alpha-D-Glcp-(1->3)]-beta-D-Manp-(1->4)-[beta-D-Glcp-(1->2)]-alpha-D-Manp-(1->5)-alpha-Kdo	[H]C(=O)N[C@@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]4[C@H](O)[C@@H](C)O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O[C@@H]6CO)O[C@@H]6[C@H](O)C[C@@](O)(O[C@]6([H])[C@H](O)CO)C(O)=O)[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6N)[C@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4NC(C)=O)O[C@@H]3C(N)=O)O[C@@H]2C(N)=O)[C@H](O)[C@H]1O	AUDOOTAGFIUOGK-GXQTXBRHSA-N	1840.65240	4,6-dideoxy-4-formamido-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranuronamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranuronamidyl-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucopyranosyl-(1->4)-[2-deoxy-2-amino-alpha-D-galactopyranosyl-(1->2)]-[alpha-D-glucopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	C69H113N7O50				pmid	22486311;	;formula	C69H113N7O50
chebi:71494				cis-trans-nepetalactol		[H][C@]12CC[C@H](C)[C@@]1([H])C(O)OC=C2C	InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10?/m0/s1	168.23280	(4aS,7S,7aR)-nepetalactol	OJGPEAXUHQRLNC-CEPLBNANSA-N	cis-trans-nepetalactol	C10H16O2	(4aS,7S,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol		chebi:38131		pmid	18166192	23172143;	;formula	C10H16O2;	;reaxys	4860168
chebi:102532				3-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		559.697	InChI=1S/C33H41N3O5/c1-23-20-36(17-16-25-10-7-6-8-11-25)24(2)22-41-30-15-14-27(19-29(30)33(38)35(3)21-31(23)40-5)34-32(37)26-12-9-13-28(18-26)39-4/h6-15,18-19,23-24,31H,16-17,20-22H2,1-5H3,(H,34,37)/t23-,24-,31+/m1/s1	OXAYHDRNXZXDOZ-GQIGMWPISA-N	C33H41N3O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4		chebi:24995		lincs	LSM-13879;	;formula	C33H41N3O5
chebi:70602				14-angeloyloxy-2alpha,3alpha-epoxy-1-oxo-O-methylcacalol		370.39580	C21H22O6	FBZSDKQMXBAROQ-HHTLWVCYSA-N	InChI=1S/C21H22O6/c1-6-9(2)21(23)26-8-12-13-10(3)7-25-19(13)18(24-5)15-14(12)11(4)17-20(27-17)16(15)22/h6-7,11,17,20H,8H2,1-5H3/b9-6-/t11-,17+,20-/m1/s1	[(1aS,8R,8aS)-3-Methoxy-6,8-dimethyl-2-oxo-1a,2,8,8a-tetrahydrooxireno[6,7]naphtho[2,3-b]furan-7-yl]methyl (2Z)-2-methyl-2-butenoate	[H][C@@]12O[C@]1([H])C(=O)c1c(OC)c3occ(C)c3c(COC(=O)C(\\C)=C/C)c1[C@H]2C				pmid	20968296;	;formula	C21H22O6
chebi:18490				(-)-jasmonyl-(S)-valine		(-)-jasmonyl-(S)-valine		chebi:24936		formula	
chebi:95724				N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		NJKSHKHIQBEBBM-JWZKTCGFSA-N	InChI=1S/C30H39N3O7S/c1-22-18-33(23(2)21-34)41(36,37)29-12-9-25(6-5-24-7-10-26(38-4)11-8-24)17-27(29)40-28(22)19-31(3)30(35)20-32-13-15-39-16-14-32/h7-12,17,22-23,28,34H,13-16,18-21H2,1-4H3/t22-,23+,28-/m0/s1	585.714	C30H39N3O7S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)CN4CCOCC4)[C@H](C)CO				lincs	LSM-7103;	;formula	C30H39N3O7S
chebi:121928				2-[[anilino(oxo)methyl]amino]-N-(2-furanylmethyl)benzamide		VQSWUFPVFLZOBR-UHFFFAOYSA-N	C19H17N3O3	C1=CC=C(C=C1)NC(=O)NC2=CC=CC=C2C(=O)NCC3=CC=CO3	335.357	InChI=1S/C19H17N3O3/c23-18(20-13-15-9-6-12-25-15)16-10-4-5-11-17(16)22-19(24)21-14-7-2-1-3-8-14/h1-12H,13H2,(H,20,23)(H2,21,22,24)				lincs	LSM-33371;	;formula	C19H17N3O3
chebi:122211				LSM-33654		WKBGSUAXJVLQSN-YDIMBITNSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO	InChI=1S/C27H35N3O3/c1-18-14-30(19(2)16-31)27(32)26-25(22-12-8-9-13-23(22)29(26)5)21-11-7-6-10-20(21)17-33-24(18)15-28(3)4/h6-13,18-19,24,31H,14-17H2,1-5H3/t18-,19+,24-/m1/s1	449.586	C27H35N3O3		chebi:46867		lincs	LSM-33654;	;formula	C27H35N3O3
chebi:100625				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		CN1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5	SOARVSRWKWCBLL-QXPQREGVSA-N	443.537	InChI=1S/C24H33N3O5/c1-26-7-9-27(10-8-26)22(29)13-17-12-19-18-11-16(25-24(30)15-3-2-4-15)5-6-20(18)32-23(19)21(14-28)31-17/h5-6,11,15,17,19,21,23,28H,2-4,7-10,12-14H2,1H3,(H,25,30)/t17-,19+,21+,23-/m1/s1	C24H33N3O5				lincs	LSM-11999;	;formula	C24H33N3O5
chebi:112248				2-[[2-[(2-methoxy-2-oxoethyl)thio]-4-oxo-3-quinazolinyl]oxy]acetic acid methyl ester		AFILFYYGFRBRIA-UHFFFAOYSA-N	InChI=1S/C14H14N2O6S/c1-20-11(17)7-22-16-13(19)9-5-3-4-6-10(9)15-14(16)23-8-12(18)21-2/h3-6H,7-8H2,1-2H3	COC(=O)CON1C(=O)C2=CC=CC=C2N=C1SCC(=O)OC	338.337	C14H14N2O6S				lincs	LSM-23660;	;formula	C14H14N2O6S
chebi:91737				8-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-1-methyl-2-quinolinone		IUPYLWAXGAJZQC-UHFFFAOYSA-N	InChI=1S/C16H21NO5/c1-16(2,20)13(18)9-22-11-7-5-6-10-12(21-4)8-14(19)17(3)15(10)11/h5-8,13,18,20H,9H2,1-4H3	CC(C)(C(COC1=CC=CC2=C1N(C(=O)C=C2OC)C)O)O	C16H21NO5	307.342				lincs	LSM-1604;	;formula	C16H21NO5
chebi:32815		chebi:23915	chebi:10548	chebi:23914		enol-phenylpyruvic acid		164.15802	enol-Phenylpyruvate	C9H8O3	enol-alpha-Ketohydrocinnamic acid	InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)	enol-Phenylpyruvic acid	2-hydroxy-3-phenylprop-2-enoic acid	OC(=O)C(O)=Cc1ccccc1	2-hydroxy-3-phenylacrylic acid	DEDGUGJNLNLJSR-UHFFFAOYSA-N		chebi:79020	chebi:49302		beilstein	2413207;	;kegg	C02763;	;reaxys	2413207;	;formula	C9H8O3
chebi:89285				5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone		5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one	ZNXXWTPQHVLMQT-UHFFFAOYSA-N	C=1C(=C(C=CC1CC2CCC(O2)=O)O)O	InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2	C11H12O4	208.211	5-(3,4-dihydroxybenzyl)dihydrofuran-2(3H)-one				hmdb	HMDB29185;	;pmid	19671472	24010549;	;formula	C11H12O4
chebi:77403				(14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid		C32H52O2	32:6(14Z,17Z,20Z,23Z,26Z,29Z)	468.75410	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCC(O)=O	all-cis-dotriaconta-14,17,20,23,26,29-hexaenoic acid	32:6n3	32:6(omega3)	InChI=1S/C32H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-31H2,1H3,(H,33,34)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-	HIKGLCYKBLODNY-KUBAVDMBSA-N	14Z,17Z,20Z,23Z,26Z,29Z-dotriacontahexaenoic acid	(14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoic acid		chebi:78919	chebi:25681		reaxys	21380645;	;formula	C32H52O2;	;lipid_maps_instance	LMFA01030841
chebi:42444				(5S)-3-anilino-5-(2,4-difluorophenyl)-5-methyl-1,3-oxazolidine-2,4-dione		[H]N(N1C(=O)O[C@](C1=O)(c1c([H])c([H])c(F)c([H])c1F)C([H])([H])[H])c1c([H])c([H])c([H])c([H])c1[H]	OZZFJGCAYWBVBI-INIZCTEOSA-N	InChI=1S/C16H12F2N2O3/c1-16(12-8-7-10(17)9-13(12)18)14(21)20(15(22)23-16)19-11-5-3-2-4-6-11/h2-9,19H,1H3/t16-/m0/s1	(5S)-5-(2,4-difluorophenyl)-5-methyl-3-(phenylamino)-1,3-oxazolidine-2,4-dione	C16H12F2N2O3	(5S)-3-ANILINO-5-(2,4-DIFLUOROPHENYL)-5-METHYL-1,3-OXAZOLIDINE-2,4-DIONE	318.27497				pdbechem	FDN;	;formula	C16H12F2N2O3
chebi:129365				(6S,7S,8S)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C26H29N3O4/c1-17(2)8-9-18-10-12-19(13-11-18)25-21-14-28(15-24(31)29(21)22(25)16-30)26(32)27-20-6-4-5-7-23(20)33-3/h4-7,10-13,17,21-22,25,30H,14-16H2,1-3H3,(H,27,32)/t21-,22-,25+/m1/s1	447.527	HGEDECRDPWELMS-RQTOMXEWSA-N	C26H29N3O4	CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4OC				lincs	LSM-40916;	;formula	C26H29N3O4
chebi:3637		chebi:189357		chloroprocaine hydrochloride		4-amino-2-chlorobenzoic acid 2-(diethylamino)ethyl ester hydrochloride	307.21600	C13H20Cl2N2O2	chloroprocaine HCl	2-(diethylamino)ethyl 4-amino-2-chlorobenzoate monohydrochloride	2-(diethylamino)ethyl 4-amino-2-chlorobenzoate hydrochloride	Cl.CCN(CC)CCOC(=O)c1ccc(N)cc1Cl	InChI=1S/C13H19ClN2O2.ClH/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14;/h5-6,9H,3-4,7-8,15H2,1-2H3;1H	SZKQYDBPUCZLRX-UHFFFAOYSA-N	[2-(4-Amino-2-chloro-benzoyloxy)-ethyl]-diethyl-ammonium; chloride				cas	3858-89-7;	;kegg	D00732;	;formula	307.21600	C13H20Cl2N2O2;	;beilstein	3918412;	;drugbank	DB01161;	;pmid	7359532
chebi:128195				1-[(3S,9S,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C34H46ClN5O8S	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl	XQVZVPLVZQHPJK-BHWWUXGHSA-N	720.278	InChI=1S/C34H46ClN5O8S/c1-21-18-40(22(2)20-41)33(42)29-17-27(36-34(43)37-32-24(4)38-48-25(32)5)12-15-30(29)47-23(3)9-7-8-16-46-31(21)19-39(6)49(44,45)28-13-10-26(35)11-14-28/h10-15,17,21-23,31,41H,7-9,16,18-20H2,1-6H3,(H2,36,37,43)/t21-,22+,23-,31+/m0/s1		chebi:24995		lincs	LSM-39750;	;formula	C34H46ClN5O8S
chebi:53472				copper(I) chloride		InChI=1S/ClH.Cu/h1H;/q;+1/p-1	Dicopper dichloride	Cuprous chloride	Copper chloride	Copper(I) chloride	Cu-lyt	ClCu	Copper monochloride	copper(I) chloride	OXBLHERUFWYNTN-UHFFFAOYSA-M	Copper chloride (CuCl)	Cl[Cu]	98.99900	Cuproid	copper(1+) chloride	CuCl	Copper(1+) chloride				cas	7758-89-6;	;formula	ClCu;	;gmelin	13676;	;beilstein	8127933;	;pmid	10444249;	;reaxys	8127933
chebi:98653				2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		WSFSIZCPNKDEIH-VVLHAWIVSA-N	355.473	InChI=1S/C18H33N3O4/c22-14-11-20-16-5-4-15(25-17(16)13-24-12-14)10-18(23)19-6-9-21-7-2-1-3-8-21/h14-17,20,22H,1-13H2,(H,19,23)/t14-,15+,16-,17+/m0/s1	C1CCN(CC1)CCNC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3)O	C18H33N3O4				lincs	LSM-10032;	;formula	C18H33N3O4
chebi:78261				1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion		C43H74NO8P	764.02330	1-palmitoyl-2-docosahexaenoyl-GPE	PE(16:0/22:6)	PE(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t41-/m1/s1	GPE(16:0/22:6)	2-azaniumylethyl (2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(hexadecanoyloxy)propyl phosphate	1-palmitoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion	1-palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphoethanolamine zwitterion	MPWUZHVZZKSTPV-MADBQMNMSA-N	1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine	1-palmitoyl-2-docosahexaenoyl-GPE (16:0/22:6)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC		chebi:71739		pmid	23071296;	;formula	C43H74NO8P
chebi:100291				2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide		InChI=1S/C31H35N3O5/c1-34(2)18-30(37)33-23-12-13-27-25(14-23)26-15-24(38-28(19-35)31(26)39-27)16-29(36)32-17-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-14,24,26,28,31,35H,15-19H2,1-2H3,(H,32,36)(H,33,37)/t24-,26-,28+,31+/m1/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	BRDKARYWUSDFKE-UCMKUVFTSA-N	529.628	C31H35N3O5				lincs	LSM-11666;	;formula	C31H35N3O5
chebi:105336				2-(2-cyanophenoxy)-N-[2-[cyclopropyl(oxo)methyl]-3-benzofuranyl]acetamide		C21H16N2O4	360.364	FJJRKQUVBYDXEB-UHFFFAOYSA-N	InChI=1S/C21H16N2O4/c22-11-14-5-1-3-7-16(14)26-12-18(24)23-19-15-6-2-4-8-17(15)27-21(19)20(25)13-9-10-13/h1-8,13H,9-10,12H2,(H,23,24)	C1CC1C(=O)C2=C(C3=CC=CC=C3O2)NC(=O)COC4=CC=CC=C4C#N				lincs	LSM-16699;	;formula	C21H16N2O4
chebi:86206				chromium trinitrate heptahydrate		364.11780	chromium(III) nitrate heptahydrate	O.O.O.O.O.O.O.[Cr+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O	CrH14N3O16	InChI=1S/Cr.3NO3.7H2O/c;3*2-1(3)4;;;;;;;/h;;;;7*1H2/q+3;3*-1;;;;;;;	Cr(NO3)3.7H2O	chromium (3+) nitrate heptahydrate	chromium(3+) nitrate--water (1/7)	AZWGFMSORXKCRY-UHFFFAOYSA-N	chromium (3+) trinitrate heptahydrate	chromic nitrate heptahydrate				formula	CrH14N3O16
chebi:81279				Gentamicin A2		C17H33N3O11	InChI=1S/C17H33N3O11/c18-4-1-5(19)15(31-17-12(26)9(23)6(22)3-28-17)13(27)14(4)30-16-8(20)11(25)10(24)7(2-21)29-16/h4-17,21-27H,1-3,18-20H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1	BIVUTZYWJNTGDG-GTMVCPGISA-N	455.45740	N[C@H]1C[C@@H](N)[C@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N				cas	55715-66-7;	;kegg	C17701;	;formula	C17H33N3O11
chebi:42506				formycin A 5'-monophosphate		347.22142	C10H14N5O7P	PBAHXXBYQACZMA-KSYZLYKTSA-N	InChI=1S/C10H14N5O7P/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(17)7(16)3(22-9)1-21-23(18,19)20/h2-3,7-9,16-17H,1H2,(H,14,15)(H2,11,12,13)(H2,18,19,20)/t3-,7-,8-,9+/m1/s1	(1S)-1-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-5-O-phosphono-D-ribitol	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H])c1nn([H])c2c(nc([H])nc12)N([H])[H]	FORMYCIN-5'-MONOPHOSPHATE				pdbechem	FMP;	;formula	C10H14N5O7P
chebi:65797				dinochrome A		(3S,5R,6R,3'S,5'R,8'R)-5',8'-epoxy-6,7-didehydro-5,6,5',8'-tetrahydro-beta,beta- carotene-3,5,39-triol 3-O-acetate	C42H58O5	(3S,3'S,5R,5'R,6'R,8R,8'R,9cis)-3,5'-dihydroxy-6,7'-didehydro-5,5',6,8-tetrahydro-5,8-epoxy-beta,beta-caroten-3'-yl acetate	[H][C@]1(O[C@]2(C)C[C@@H](O)CC(C)(C)C2=C1)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O	642.90690	InChI=1S/C42H58O5/c1-29(18-14-19-31(3)22-23-37-40(8,9)27-35(46-33(5)43)28-41(37,10)45)16-12-13-17-30(2)20-15-21-32(4)36-24-38-39(6,7)25-34(44)26-42(38,11)47-36/h12-22,24,34-36,44-45H,25-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34-,35-,36+,41+,42+/m0/s1	KXMXJSVCINTGDB-KQKVKUFESA-N		chebi:35681	chebi:37602	chebi:47622	chebi:37407	chebi:26878		chemspider	8207673;	;pmid	12499607;	;formula	C42H58O5;	;reaxys	9311649
chebi:108706				N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-tetrazolyl)acetamide		FEGVFSOLSHLDDV-DOXZYTNZSA-N	C21H31N7O4	InChI=1S/C21H31N7O4/c1-14-9-28(15(2)12-29)21(31)8-16-7-17(23-20(30)11-27-13-22-24-25-27)5-6-18(16)32-19(14)10-26(3)4/h5-7,13-15,19,29H,8-12H2,1-4H3,(H,23,30)/t14-,15-,19-/m0/s1	445.516	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)C)[C@@H](C)CO				lincs	LSM-20105;	;formula	C21H31N7O4
chebi:16970		chebi:13461	chebi:9832	chebi:22125	chebi:13482		UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid		UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid	UDP-N-acetylmuramoyl-L-alanyl-D-glutamate	UDP-MurNAc-L-Ala-D-Glu	C28H43N5O23P2	879.60844	OJZCATPXPWFLHF-DNMPHPEFSA-N	InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27?/m0/s1	uridine 5'-(3-{2-acetamido-2-deoxy-3-O-[(2R)-1-{[(2S)-1-D-glutamo-1-oxopropan-2-yl]amino}-1-oxopropan-2-yl]-D-glucopyranosyl} dihydrogen diphosphate)	UDP-Mur2Ac-L-Ala-D-Glu	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O		chebi:35257		beilstein	8250679;	;kegg	C00692;	;formula	C28H43N5O23P2
chebi:107594				N'-(4-bromo-5-methyl-2-oxo-3-indolyl)-3-phenylpropanehydrazide		386.243	PWNCWZXNQGLSNC-UHFFFAOYSA-N	InChI=1S/C18H16BrN3O2/c1-11-7-9-13-15(16(11)19)17(18(24)20-13)22-21-14(23)10-8-12-5-3-2-4-6-12/h2-7,9H,8,10H2,1H3,(H,21,23)(H,20,22,24)	CC1=C(C2=C(C(=O)N=C2C=C1)NNC(=O)CCC3=CC=CC=C3)Br	C18H16BrN3O2				lincs	LSM-18950;	;formula	C18H16BrN3O2
chebi:42965				beta-D-glucosyl-N-(octadecanoyl)sphinganine		CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	730.11030	N-[(2S,3S)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadecan-2-yl]octadecanamide	C42H83NO8	DSRCOSQOBBICFU-PGDSXFBCSA-N	beta-D-glucopyranosyl-N-(octadecanoyl)sphinganine	InChI=1S/C42H83NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35-37,39-42,44-45,47-49H,3-34H2,1-2H3,(H,43,46)/t35-,36+,37+,39+,40-,41+,42+/m0/s1		chebi:60451		pdb	1GZP;	;pmid	12118248;	;formula	C42H83NO8
chebi:114160				4-[[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		OEKKMSVCCRMVHL-VKIDHGPPSA-N	InChI=1S/C30H35N3O6/c1-19-15-33(20(2)18-34)29(35)26-13-24(23-6-5-7-25(12-23)38-4)14-31-28(26)39-27(19)17-32(3)16-21-8-10-22(11-9-21)30(36)37/h5-14,19-20,27,34H,15-18H2,1-4H3,(H,36,37)/t19-,20+,27-/m0/s1	533.617	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	C30H35N3O6				lincs	LSM-25591;	;formula	C30H35N3O6
chebi:57563				2-amino-4-oxopentanoic acid zwitterion		CC(=O)CC([NH3+])C([O-])=O	131.12990	2-azaniumyl-4-oxopentanoate	C5H9NO3	QUCHWTCTBHQQDU-UHFFFAOYSA-N	2-ammonio-4-oxopentanoate	InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)				formula	C5H9NO3
chebi:72812				OxoODE		oxooctadecadienoic acid	C18H30O3	oxooctadecadienoic acids	294.42900		chebi:15904	chebi:26208	chebi:59644		formula	C18H30O3
chebi:94091				2-oxo-N-(3-pyridinylmethyl)-1-benzopyran-3-carboxamide		280.279	C16H12N2O3	GXRWFQXJMISBIT-UHFFFAOYSA-N	C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)NCC3=CN=CC=C3	InChI=1S/C16H12N2O3/c19-15(18-10-11-4-3-7-17-9-11)13-8-12-5-1-2-6-14(12)21-16(13)20/h1-9H,10H2,(H,18,19)				lincs	LSM-4697;	;formula	C16H12N2O3
chebi:26889				tetrachlorocatechol		Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl	tetrachlorocatechol	RRBMVWQICIXSEO-UHFFFAOYSA-N	3,4,5,6-tetrachlorobenzene-1,2-diol	InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H	3,4,5,6-tetrachlorocatechol	Tetrachloro-1,2-benzenediol	247.88968	tetrachloropyrocatechol	tetrachloro-1,2-benzenediol	C6H2Cl4O2		chebi:26888		cas	1198-55-6;	;kegg	C18240;	;formula	C6H2Cl4O2;	;gmelin	3937;	;um-bbd_compid	c0735;	;beilstein	1876366
chebi:71036				15-methylhexadecasphing-4-enine 1-phosphate		InChI=1S/C17H36NO5P/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(19)16(18)14-23-24(20,21)22/h11,13,15-17,19H,3-10,12,14,18H2,1-2H3,(H2,20,21,22)/b13-11+/t16-,17+/m0/s1	15-methylhexadecasphingosine 1-phosphate	C17H36NO5P	(2S,3R,4E)-2-azaniumyl-3-hydroxy-15-methylhexadec-4-en-1-yl dihydrogen phosphate	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)COP(O)(O)=O	365.44520	KGHLSJONZZZQPJ-KORIGIIASA-N		chebi:77068		formula	C17H36NO5P
chebi:66847				phosphatidylcholine 32:3		GPCho(32:3)	phosphatidylcholine(32:3)	727.99120	PC 32:3	PC(32:3)	C40H74NO8P		chebi:57643		formula	C40H74NO8P
chebi:49902		chebi:37087	chebi:49901		terbium(3+)		158.92534	Tb(3+)	Tb	terbium(3+) ion	terbium(3+)	InChI=1S/Tb/q+3	TERBIUM(III) ION	terbium(III) cation	[Tb+3]	HKCRVXUAKWXBLE-UHFFFAOYSA-N				cas	22541-20-4;	;pdbechem	TB;	;formula	Tb	158.92534
chebi:27957		chebi:24666	chebi:5796		hydroxyacetone		Pyruvinalcohol	1-hydroxy-2-propanone	1-Hydroxy-2-propanone	Pyruvic alcohol	2-ketopropyl alcohol	C3H6O2	Acetol	1-hydroxypropan-2-one	InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3	Hydroxyacetone	Acetone alcohol	hydroxyacetone	74.07854	CC(=O)CO	XLSMFKSTNGKWQX-UHFFFAOYSA-N	Methylketol	2-Ketopropyl alcohol		chebi:51867	chebi:15734	chebi:26292		pmid	23363738;	;kegg	C05235;	;hmdb	HMDB06961;	;formula	C3H6O2;	;cas	116-09-6;	;reaxys	605368;	;knapsack	C00019558;	;metacyc	ACETOL
chebi:86194				4-(diethylamino)benzaldehyde		p-(Diethylamino)benzaldehyde	C11H15NO	CCN(CC)c1ccc(C=O)cc1	p-Formyl-N,N-diethylaniline	InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3	177.24290	4-(N,N-Diethylamino)benzaldehyde	4-diethylaminobenzaldehyde	MNFZZNNFORDXSV-UHFFFAOYSA-N	4-(diethylamino)benzaldehyde		chebi:22698		cas	120-21-8;	;pdbechem	3W9;	;reaxys	511102;	;formula	C11H15NO;	;pmid	25512087	25554827
chebi:40678				anthracen-1-amine		1-aminoanthracene	alpha-aminoanthracene	InChI=1S/C14H11N/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9H,15H2	Nc1cccc2cc3ccccc3cc12	1-anthracylamine	193.24388	1-anthrylamine	anthracen-1-amine	C14H11N	1-anthramine	1-anthracenamine	ANTHRACEN-1-YLAMINE	YUENFNPLGJCNRB-UHFFFAOYSA-N		chebi:47800		beilstein	2209406;	;cas	610-49-1;	;pdbechem	ANC;	;gmelin	676719;	;formula	C14H11N
chebi:79549				2,2-dimethyl-3,4-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate		YKTJCZCEEMQPMI-UHFFFAOYSA-N	7-acetoxy-3,4-bis-(4-methoxy-phenyl)-2,2-dimethyl-2H-chromene	COc1ccc(cc1)C1=C(c2ccc(OC)cc2)C(C)(C)Oc2cc(OC(C)=O)ccc12	430.49230	3,4-bis(4-methoxyphenyl)-2,2-dimethyl-2H-1-benzopyran-7-yl acetate	C27H26O5	InChI=1S/C27H26O5/c1-17(28)31-22-14-15-23-24(16-22)32-27(2,3)26(19-8-12-21(30-5)13-9-19)25(23)18-6-10-20(29-4)11-7-18/h6-16H,1-5H3		chebi:47622	chebi:25235		kegg	C15027;	;reaxys	1272577;	;formula	C27H26O5
chebi:50719				(Z)-acetaldehyde oxime		FZENGILVLUJGJX-IHWYPQMZSA-N	InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2-	59.06724	[H]\\C(C)=N\\O	C2H5NO	(1Z)-ethanal oxime	(1Z)-acetaldehyde oxime		chebi:28465		beilstein	1900515;	;gmelin	1826869;	;formula	C2H5NO;	;reaxys	1900515
chebi:83696				CIGB-300		3060.59800	InChI=1S/C127H215N53O30S3/c1-66(2)55-84-100(189)157-61-97(187)177-98(67(3)182)116(205)176-89(120(209)210)64-213-212-63-88(113(202)173-85(56-68-59-156-71-22-6-5-21-70(68)71)111(200)168-82(40-54-211-4)110(199)175-87(62-181)118(207)178-51-18-32-90(178)114(203)169-79(30-16-48-154-126(143)144)108(197)174-86(112(201)172-84)57-69-60-147-65-158-69)160-95(185)39-50-148-99(188)80(35-37-93(131)183)170-115(204)91-33-19-52-179(91)119(208)92-34-20-53-180(92)117(206)83(31-17-49-155-127(145)146)171-107(196)78(29-15-47-153-125(141)142)165-105(194)76(27-13-45-151-123(137)138)166-109(198)81(36-38-94(132)184)167-106(195)77(28-14-46-152-124(139)140)164-104(193)75(26-12-44-150-122(135)136)163-103(192)74(24-8-10-42-129)162-102(191)73(23-7-9-41-128)161-101(190)72(159-96(186)58-130)25-11-43-149-121(133)134/h5-6,21-22,59-60,65-67,72-92,98,156,181-182H,7-20,23-58,61-64,128-130H2,1-4H3,(H2,131,183)(H2,132,184)(H,147,158)(H,148,188)(H,157,189)(H,159,186)(H,160,185)(H,161,190)(H,162,191)(H,163,192)(H,164,193)(H,165,194)(H,166,198)(H,167,195)(H,168,200)(H,169,203)(H,170,204)(H,171,196)(H,172,201)(H,173,202)(H,174,197)(H,175,199)(H,176,205)(H,177,187)(H,209,210)(H4,133,134,149)(H4,135,136,150)(H4,137,138,151)(H4,139,140,152)(H4,141,142,153)(H4,143,144,154)(H4,145,146,155)/t67-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,98+/m1/s1	P15-tat	C127H215N53O30S3	CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O)[C@@H](C)O)C(O)=O)NC(=O)CCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CN	RNELHWXSRSKXRD-QNKYCTLBSA-N		chebi:24533	chebi:15841		pmid	24773585	17847034	21735096	20804217	22407768	19439079	21565189	19417160	25279177	18575815	25546027	24473900;	;formula	C127H215N53O30S3;	;reaxys	22624592
chebi:102082				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]-2-pyridinecarboxamide		C1C[C@H]([C@@H](O[C@@H]1CC(=O)N2CCOCC2)CO)NC(=O)C3=CC=CC=N3	QWCXAENNPFGWBU-LZWOXQAQSA-N	C18H25N3O5	InChI=1S/C18H25N3O5/c22-12-16-14(20-18(24)15-3-1-2-6-19-15)5-4-13(26-16)11-17(23)21-7-9-25-10-8-21/h1-3,6,13-14,16,22H,4-5,7-12H2,(H,20,24)/t13-,14+,16-/m0/s1	363.409				lincs	LSM-13442;	;formula	C18H25N3O5
chebi:75794				kaempferol 7-O-beta-D-galactopyranoside		448.37690	C21H20O11	YPWHZCPMOQGCDQ-HMFCTUEFSA-N	InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15+,17+,19-,21-/m1/s1	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O)c3=O)[C@H](O)[C@@H](O)[C@H]1O	3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-galactopyranoside		chebi:28802	chebi:28034		reaxys	6356766;	;formula	C21H20O11
chebi:94630				4-[(9-cyclopentyl-6-oxo-5-propan-2-yl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methyl-4-piperidinyl)benzamide		C29H41N7O3	VIJIVCXRKDRGGA-UHFFFAOYSA-N	InChI=1S/C29H41N7O3/c1-19(2)36-24-18-30-29(33-27(24)35(16-13-26(36)37)22-7-5-6-8-22)32-23-10-9-20(17-25(23)39-4)28(38)31-21-11-14-34(3)15-12-21/h9-10,17-19,21-22H,5-8,11-16H2,1-4H3,(H,31,38)(H,30,32,33)	CC(C)N1C(=O)CCN(C2=NC(=NC=C21)NC3=C(C=C(C=C3)C(=O)NC4CCN(CC4)C)OC)C5CCCC5	535.682				lincs	LSM-5577;	;formula	C29H41N7O3
chebi:84682				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0)		2420.58650	InChI=1S/C106H182N6O55/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-70(135)112-56(57(126)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)50-152-96-81(141)80(140)86(68(48-119)155-96)157-98-83(143)94(87(69(49-120)156-98)158-95-75(111-55(7)125)88(78(138)66(46-117)153-95)159-97-82(142)93(79(139)67(47-118)154-97)166-105(101(148)149)39-59(128)72(108-52(4)122)90(163-105)77(137)63(132)43-114)167-106(102(150)151)41-61(130)74(110-54(6)124)92(165-106)85(65(134)45-116)161-104(100(146)147)40-60(129)73(109-53(5)123)91(164-104)84(64(133)44-115)160-103(99(144)145)38-58(127)71(107-51(3)121)89(162-103)76(136)62(131)42-113/h34,36,56-69,71-98,113-120,126-134,136-143H,8-33,35,37-50H2,1-7H3,(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,135)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/b36-34+/t56-,57+,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,71+,72+,73+,74+,75+,76+,77+,78-,79-,80+,81+,82+,83+,84+,85+,86+,87-,88+,89+,90+,91+,92+,93-,94+,95-,96+,97-,98-,103+,104+,105-,106-/m0/s1	C106H182N6O55	GQ1-d18:1/18:0	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)CO)C(O)=O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	AIPRUOVFEZIVLN-VQDJAOHXSA-N	(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl (6R)-5-(acetylamino)-6-[(1R,2R)-1-({(6R)-5-(acetylamino)-6-[(1R,2R)-1-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-2,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranonosyl}oxy)-2,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside		chebi:36542		formula	C106H182N6O55;	;lipid_maps_instance	LMSP0601AU02
chebi:95936				N-[[(2R,3R)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@@H](C)CO	C28H33N3O6	InChI=1S/C28H33N3O6/c1-17-13-31(18(2)15-32)28(34)22-10-21(19-6-4-5-7-19)12-29-26(22)37-25(17)14-30(3)27(33)20-8-9-23-24(11-20)36-16-35-23/h6,8-12,17-18,25,32H,4-5,7,13-16H2,1-3H3/t17-,18+,25+/m1/s1	PGLSEMLPCXRKER-UZEJHQAJSA-N	507.579				lincs	LSM-7315;	;formula	C28H33N3O6
chebi:130954				N-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		564.717	InChI=1S/C27H36N2O7S2/c1-19-16-29(20(2)18-30)38(33,34)27-13-12-22(21-8-5-6-9-21)14-25(27)36-26(19)17-28(3)37(31,32)24-11-7-10-23(15-24)35-4/h7-8,10-15,19-20,26,30H,5-6,9,16-18H2,1-4H3/t19-,20+,26+/m0/s1	C27H36N2O7S2	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)[C@H](C)CO	UASLWQYOELVMOC-OUDXUNEISA-N		chebi:35358		lincs	LSM-42502;	;formula	C27H36N2O7S2
chebi:57615				2-deoxy-D-glucose 6-phosphate(2-)		242.12050	C6H11O8P	2-deoxy-6-O-phosphonato-D-arabino-hexose	2-deoxy-D-glucose 6-phosphate trianion	O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)CC=O	MBPFNOMGYSRGQZ-PBXRRBTRSA-L	InChI=1S/C6H13O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/p-2/t4-,5-,6+/m1/s1	2-deoxy-D-arabino-hexose 6-phosphate				formula	C6H11O8P
chebi:9747				Triptolide		InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1	Triptolide	C20H24O6	DFBIRQPKNDILPW-CIVMWXNOSA-N	360.402	CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O				cas	38748-32-2;	;lincs	LSM-5518;	;kegg	C09204;	;knapsack	C00003494;	;formula	C20H24O6
chebi:65449				ascidiathiazone B		GDXFAPJBCPQOTL-UHFFFAOYSA-N	C12H6N2O6S	OC(=O)c1ccc2C(=O)C3=C(C(=O)c2n1)S(=O)(=O)C=CN3	306.25100	InChI=1S/C12H6N2O6S/c15-9-5-1-2-6(12(17)18)14-7(5)10(16)11-8(9)13-3-4-21(11,19)20/h1-4,13H,(H,17,18)	5,10-dioxo-5,10-dihydro-1H-[1,4]thiazino[3,2-g]quinoline-7-carboxylic acid 4,4-dioxide		chebi:25830	chebi:25384		pmid	17497807;	;formula	C12H6N2O6S;	;reaxys	11195369
chebi:15759		chebi:892	chebi:11432	chebi:11431	chebi:19326		2,3-epoxyphylloquinone		7a-methyl-1a-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC12OC1(C)C(=O)c1ccccc1C2=O	InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-,30?,31?/m1/s1	2,3-Epoxy-2,3-dihydro-2-methyl-3-phytyl-1,4-naphthoquinone	2,3-epoxyphylloquinone	2,3-Epoxyphylloquinone	KUTXFBIHPWIDJQ-HBDFACPTSA-N	C31H46O3	466.69514		chebi:26127		kegg	C01303;	;formula	C31H46O3
chebi:34459				5-Nitrofurfural		5-Nitrofurfural	141.082	5-Nitro-2-furaldehyde	InChI=1S/C5H3NO4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H	[O-][N+](=O)c1ccc(C=O)o1	SXINBFXPADXIEY-UHFFFAOYSA-N	5-Nitro-2-furfural	C5H3NO4				cas	698-63-5;	;kegg	C14281;	;formula	C5H3NO4
chebi:110092				N-[[(4R,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@@H]1CN(C)C(=O)COC)[C@@H](C)CO	506.657	C26H38N2O6S	InChI=1S/C26H38N2O6S/c1-19-15-28(20(2)17-29)35(31,32)25-13-12-22(11-7-10-21-8-5-6-9-21)14-23(25)34-24(19)16-27(3)26(30)18-33-4/h12-14,19-21,24,29H,5-6,8-10,15-18H2,1-4H3/t19-,20+,24-/m1/s1	IWCIQXTVMOHXRP-JXALWOEJSA-N		chebi:35618		lincs	LSM-21519;	;formula	C26H38N2O6S
chebi:71069				N-heptadecadienoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	C40H73NO8	1-O-beta-D-glucosyl-N-heptadecadienoyl-15-methylhexadecasphing-4-enine		chebi:70815		formula	C40H73NO8
chebi:106959				N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylmethanesulfonamide		ORDOAKKGIRZCMJ-DBYOASNMSA-N	513.692	InChI=1S/C25H43N3O6S/c1-18-15-28(19(2)17-29)25(30)22-14-21(26(4)5)11-12-23(22)34-20(3)10-8-9-13-33-24(18)16-27(6)35(7,31)32/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19-,20-,24-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C	C25H43N3O6S		chebi:24995		lincs	LSM-18313;	;formula	C25H43N3O6S
chebi:59492				alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp		alpha-D-GlcNAc-(1->2)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]1O)[C@@H](O)CO	RTGNBECMDIAECU-SMRVYFIJSA-N	605.54100	InChI=1S/C22H39NO18/c1-5(27)23-9-11(31)10(30)8(4-26)37-21(9)41-19-13(33)12(32)16(6(28)2-24)39-22(19)40-18-14(34)17(7(29)3-25)38-20(36)15(18)35/h6-22,24-26,28-36H,2-4H2,1H3,(H,23,27)/t6-,7-,8+,9+,10+,11+,12-,13-,14+,15-,16+,17+,18-,19-,20-,21+,22+/m0/s1	C22H39NO18	GlcNAcalpha1-2Hepalpha1-3Hepalpha	GlcNAc-Hep-Hep	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranose	Nacetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl-(1->3)-L-glycero-alpha-D-manno-heptose				pmid	1910006;	;formula	C22H39NO18
chebi:76423				trans-2-octenedioyl-CoA		921.69700	C29H46N7O19P3S	trans-2-octenedioyl-coenzyme A	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CCCCC(O)=O	UUCJVAJRAMBJMP-WBKFOJBMSA-N	(E)-2-octenedioyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-7-carboxyhept-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C29H46N7O19P3S/c1-29(2,24(42)27(43)32-10-9-18(37)31-11-12-59-20(40)8-6-4-3-5-7-19(38)39)14-52-58(49,50)55-57(47,48)51-13-17-23(54-56(44,45)46)22(41)28(53-17)36-16-35-21-25(30)33-15-34-26(21)36/h6,8,15-17,22-24,28,41-42H,3-5,7,9-14H2,1-2H3,(H,31,37)(H,32,43)(H,38,39)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/b8-6+/t17-,22-,23-,24+,28-/m1/s1	(E)-2-octenedioyl-CoA		chebi:17984		formula	C29H46N7O19P3S
chebi:57285				agaritine zwitterion		C12H17N3O4	[NH3+][C@@H](CCC(=O)NNc1ccc(CO)cc1)C([O-])=O	267.28110	SRSPQXBFDCGXIZ-JTQLQIEISA-N	(2S)-2-azaniumyl-5-{2-[4-(hydroxymethyl)phenyl]hydrazino}-5-oxopentanoate	InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1				formula	C12H17N3O4
chebi:107196				1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-(1-piperidinylmethyl)-4-triazolecarboxamide		InChI=1S/C26H29N9O3/c1-18-6-5-7-20(14-18)17-37-21-10-8-19(9-11-21)15-28-30-26(36)23-22(16-34-12-3-2-4-13-34)35(33-29-23)25-24(27)31-38-32-25/h5-11,14-15H,2-4,12-13,16-17H2,1H3,(H2,27,31)(H,30,36)	C26H29N9O3	CC1=CC(=CC=C1)COC2=CC=C(C=C2)C=NNC(=O)C3=C(N(N=N3)C4=NON=C4N)CN5CCCCC5	FIWVAISHBIQYOU-UHFFFAOYSA-N	515.568		chebi:35618		lincs	LSM-18550;	;formula	C26H29N9O3
chebi:109530				1-[2-(trifluoromethyl)phenyl]imidazole		C1=CC=C(C(=C1)C(F)(F)F)N2C=CN=C2	C10H7F3N2	WZBWBNCQUTXYEL-UHFFFAOYSA-N	212.172	InChI=1S/C10H7F3N2/c11-10(12,13)8-3-1-2-4-9(8)15-6-5-14-7-15/h1-7H				lincs	LSM-20928;	;formula	C10H7F3N2
chebi:131027				(1S)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-[oxo(2-pyridinyl)methyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		VVMXCBAVFRMIBD-RUZDIDTESA-N	InChI=1S/C30H30FN5O4/c1-40-21-9-10-22-24(16-21)34-27-25(17-37)36(29(39)33-20-7-5-19(31)6-8-20)18-30(26(22)27)11-14-35(15-12-30)28(38)23-4-2-3-13-32-23/h2-10,13,16,25,34,37H,11-12,14-15,17-18H2,1H3,(H,33,39)/t25-/m1/s1	C30H30FN5O4	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)C(=O)C5=CC=CC=N5)C(=O)NC6=CC=C(C=C6)F)CO	543.590				lincs	LSM-42575;	;formula	C30H30FN5O4
chebi:77845				7-aminocholesterol		C27H47NO	InChI=1S/C27H47NO/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(29)15-19(26)16-24(25)28/h16-18,20-25,29H,6-15,28H2,1-5H3/t18-,20+,21-,22+,23+,24?,25+,26+,27-/m1/s1	(3beta)-7-Aminocholest-5-en-3-ol	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(N)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	WLHQSAYHIOPMMJ-UOQFGJKXSA-N	7-aminocholest-5-en-3beta-ol	401.66820		chebi:35348		cas	156856-03-0;	;pmid	8056288	7896083	22129104;	;formula	C27H47NO;	;reaxys	9165538
chebi:124436				1-[[(2R,3S)-9-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		ICEMUJZXENLAMO-TWVHRYOLSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO	C35H45N5O5	InChI=1S/C35H45N5O5/c1-23-20-40(24(2)22-41)33(42)19-26-18-28(37-34(43)36-27-12-5-4-6-13-27)16-17-31(26)45-32(23)21-39(3)35(44)38-30-15-9-11-25-10-7-8-14-29(25)30/h7-11,14-18,23-24,27,32,41H,4-6,12-13,19-22H2,1-3H3,(H,38,44)(H2,36,37,43)/t23-,24-,32-/m0/s1	615.764				lincs	LSM-35878;	;formula	C35H45N5O5
chebi:35212				apratoxin A		7'''.1,4-anhydro(N-{3-[2-(3,7-dihydroxy-5,8,8-trimethylnonan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-2-methylpropenoyl}-O-methyl-L-tyrosyl-N-methyl-L-alanyl-N-methyl-L-isoleucyl-L-proline)	apratoxin A	[H]N1[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\\C=C(C)\\C1=O)C(C)(C)C	840.12426	KXUJXPZXILTXDA-CKIYSKEDSA-N	InChI=1S/C45H69N5O8S/c1-13-27(3)38-43(55)50-20-14-15-35(50)44(56)58-37(45(7,8)9)22-26(2)21-36(51)29(5)40-46-32(25-59-40)23-28(4)39(52)47-34(24-31-16-18-33(57-12)19-17-31)42(54)48(10)30(6)41(53)49(38)11/h16-19,23,26-27,29-30,32,34-38,51H,13-15,20-22,24-25H2,1-12H3,(H,47,52)/b28-23+/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38-/m0/s1	C45H69N5O8S	(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-(4-methoxybenzyl)-2,5,17,19,20,25-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0(10,14)]triaconta-1(30),25-diene-9,15,18,21,24-pentone	N-((2E)-3-((4S)-4,5-dihydro-2-((1S,2S,4S,6S)-2,6-dihydroxy-1,4,7,7-tetramethyloctyl)-4-thiazolyl)-2-methyl-1-oxo-2-propenyl)-O-methyl-L-tyrosyl-N-methyl-L-alanyl-N-methyl-L-isoleucyl-L-proline-(4-1(6))-lactone		chebi:35214		wikipedia	Apratoxin_A;	;beilstein	9181215;	;formula	C45H69N5O8S;	;cas	350791-64-9;	;patent	US2011294720;	;pmid	18461997	11389621;	;reaxys	9181215
chebi:88044				cylindrospermopsin zwitterion		InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13-/m1/s1	C15H21N5O7S	[C@@]12(C[C@@H]([C@@H]([C@@]3(N1C(N[C@](C2)([C@H](C4=CC(NC(N4)=O)=O)O)[H])=[NH+]C3)[H])C)OS([O-])(=O)=O)[H]	LHJPHMKIGRLKDR-VDPNAHCISA-N	415.423	(2aS,3R,4S,5aS,7R)-7-[(R)-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl]-3-methyl-2,2a,3,4,5,5a,6,7-octahydro-1H-8,8b-diaza-1-azoniaacenaphthylen-4-yl sulfate				wikipedia	Cylindrospermopsin;	;formula	C15H21N5O7S
chebi:88741				PC(22:1(13Z)/14:1(9Z))		PC aa C36:2	C([C@@](COC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(22:1/14:1)	1-Erucoyl-2-myristoleoyl-sn-glycero-3-phosphocholine	InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h13,15,19-20,42H,6-12,14,16-18,21-41H2,1-5H3/b15-13-,20-19-/t42-/m1/s1	PC(22:1n9/14:1n5)	Lecithin	PC(22:1/14:1)	(2-{[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	786.115	GPCho(22:1n9/14:1n5)	PC(36:2)	Phosphatidylcholine(22:1w9/14:1w5)	Phosphatidylcholine(36:2)	Phosphatidylcholine(22:1/14:1)	Phosphatidylcholine(22:1n9/14:1n5)	GPCho(22:1w9/14:1w5)	GPCho(36:2)	C44H84NO8P	PC(22:1w9/14:1w5)	CYQUGAJGPGKDFF-MHJIJCEHSA-N		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08559;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H84NO8P;	;pmid	24023812
chebi:83917				N-(2-hydroxypentacosanoyl)-(3-O-sulfo-D-galactosyl)sphingosine(1-)		921.3352	C49H94NO12S	2-OH-C25 galactosylceramide sulfate	3-O-sulfo-D-galactosyl-N-(2-hydroxypentacosanoyl)sphing-4-enine(1-)	N-(2-hydroxy-pentacosanoyl)-(3-O-sulfo-D-galactosyl)-sphing-4-enine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC(=O)C(O)[*]		chebi:83875		formula	C49H94NO12S
chebi:2197				6-hydroxyluteolin		InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H	302.23570	6-Hydroxyluteolin	5,6,7,3',4'-Pentahydroxyflavone	2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4H-chromen-4-one	C15H10O7	2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4H-1-benzopyran-4-one	Oc1ccc(cc1O)-c1cc(=O)c2c(O)c(O)c(O)cc2o1	4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-	VYAKIUWQLHRZGK-UHFFFAOYSA-N	3',4',5,6,7-Pentahydroxyflavone				kegg	C10072;	;formula	C15H10O7;	;lipid_maps_instance	LMPK12111229;	;cas	18003-33-3;	;reaxys	308129;	;knapsack	C00003884;	;pmid	21236437	19666078	12693635	10048707
chebi:112049				N-[(5S,6S,9S)-8-[cyclobutyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		CAPXFCIRSRTCCK-PONJGIIJSA-N	InChI=1S/C24H35N3O5/c1-15-12-27(23(29)18-7-6-8-18)16(2)14-32-21-11-19(25-17(3)28)9-10-20(21)24(30)26(4)13-22(15)31-5/h9-11,15-16,18,22H,6-8,12-14H2,1-5H3,(H,25,28)/t15-,16-,22+/m0/s1	C24H35N3O5	445.553	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCC3		chebi:24995		lincs	LSM-23462;	;formula	C24H35N3O5
chebi:49798		chebi:49797	chebi:35007		tetraethylenepentamine		189.30192	NCCNCCNCCNCCN	C8H23N5	TEPA	N-(2-aminoethyl)-N'-{2-[(2-aminoethyl)amino]ethyl}ethane-1,2-diamine	N-(2-aminoethyl)-N'-[2-[(2-aminoethyl)amino]ethyl]-1,2-ethanediamine	tetren	InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2	Tetraethylenpentamin	3,6,9-triazaundecane-1,11-diamine	1,11-Diamino-3,6,9-triazaundecane	Tetraethylenepentamine	3,6,9-triazaundecamethylenediamine	FAGUFWYHJQFNRV-UHFFFAOYSA-N	1,4,7,10,13-pentaazatridecane				beilstein	506966;	;lincs	LSM-5530;	;kegg	C14690;	;formula	189.30192	C8H23N5;	;gmelin	51196;	;cas	112-57-2
chebi:115281				N-[(5S,6R,9R)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		517.609	C28H37F2N3O4	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CC3=C(C=CC(=C3)F)F)C)OC)C	QXVLXOALVVIWSG-LJKQEARRSA-N	InChI=1S/C28H37F2N3O4/c1-6-7-27(34)31-22-9-10-23-25(13-22)37-17-19(3)33(15-20-12-21(29)8-11-24(20)30)14-18(2)26(36-5)16-32(4)28(23)35/h8-13,18-19,26H,6-7,14-17H2,1-5H3,(H,31,34)/t18-,19-,26-/m1/s1		chebi:24995		lincs	LSM-26738;	;formula	C28H37F2N3O4
chebi:129026				1-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO	HGWAOVZJNBZMAA-RLSLOFABSA-N	546.681	C27H38N4O6S	InChI=1S/C27H38N4O6S/c1-18(2)28-27(34)29-22-11-12-24-21(13-22)14-26(33)31(20(4)17-32)15-19(3)25(37-24)16-30(5)38(35,36)23-9-7-6-8-10-23/h6-13,18-20,25,32H,14-17H2,1-5H3,(H2,28,29,34)/t19-,20-,25-/m0/s1		chebi:35358		lincs	LSM-40578;	;formula	C27H38N4O6S
chebi:21068				D-polygalacturonic acid		D-polygalacturonic acid		chebi:35576		
chebi:40532		chebi:40528	chebi:35066	chebi:40493		adenosine 5'-[beta,gamma-methylene]triphosphate		5'-O-(hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)adenosine	PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER	505.20840	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O	C11H18N5O12P3	ADENOSINE 5'-[BETA,GAMMA-METHYLENE]TRIPHOSPHATE	adenosine 5'-beta,gamma-mu-methylenetriphosphate	AMP-PCP	beta,gamma-Methylene ATP	InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1	UFZTZBNSLXELAL-IOSLPCCCSA-N				pdbechem	ABG	ACP;	;kegg	C13741;	;formula	C11H18N5O12P3	505.20840
chebi:15447		chebi:10814	chebi:547	chebi:18941		(1->4)-beta-D-xylan		1,4beta-D-xylan	(1,4-beta-D-Xylan)n	(1->4)-beta-D-xylopyranan	1,4-beta-D-Xylan	(C5H8O4)nH2O	pentosan	(1,4-beta-D-xylan)n		chebi:37166		cas	9014-63-5;	;kegg	C06016	C02352;	;formula	(C5H8O4)nH2O
chebi:84589				mitomycin A(1-)		InChI=1S/C16H18N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h8,14,18H,4-5H2,1-3H3,(H2,17,22)/q-1/t8-,14-,16+/m0/s1	C16H18N3O6	COC1=C(C)C(=O)C2=C([C-](COC(N)=O)[C@@]3(OC)[C@H]4N[C@H]4CN23)C1=O	348.33120	mitomycin A	TYJUHPLDNFWIRI-OCDRQSPJSA-N	(1aS,8aR,8bS)-8-[(carbamoyloxy)methyl]-6,8a-dimethoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-ide				metacyc	CPD-17519;	;formula	C16H18N3O6;	;pmid	17461583	21538548
chebi:109182				5-(3-phenoxypropyl)-3-(3-pyridinyl)-1,2,4-oxadiazole		281.310	InChI=1S/C16H15N3O2/c1-2-7-14(8-3-1)20-11-5-9-15-18-16(19-21-15)13-6-4-10-17-12-13/h1-4,6-8,10,12H,5,9,11H2	C16H15N3O2	C1=CC=C(C=C1)OCCCC2=NC(=NO2)C3=CN=CC=C3	YSCVJCOXGROLRZ-UHFFFAOYSA-N		chebi:35618		lincs	LSM-20579;	;formula	C16H15N3O2
chebi:128912				N-[[(3R,9S,10R)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		HICHWNNNCJDVID-CPVANYHMSA-N	InChI=1S/C32H43ClF3N3O7S/c1-21-18-39(22(2)20-40)31(42)27-17-25(37-47(43,44)26-11-8-24(33)9-12-26)10-13-28(27)46-23(3)7-5-6-16-45-29(21)19-38(4)30(41)14-15-32(34,35)36/h8-13,17,21-23,29,37,40H,5-7,14-16,18-20H2,1-4H3/t21-,22+,23-,29-/m1/s1	706.215	C32H43ClF3N3O7S	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F		chebi:24995		lincs	LSM-40464;	;formula	C32H43ClF3N3O7S
chebi:100147		chebi:7456		nalidixic acid		MHWLWQUZZRMNGJ-UHFFFAOYSA-N	1-Ethyl-7-methyl-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid	CCn1cc(C(O)=O)c(=O)c2ccc(C)nc12	1-ethyl-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one-3-carboxylic acid	C12H12N2O3	Nalidixic acid	NALIDIXIC ACID	acide nalidixique	1-ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid	232.23530	1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid	nalidixic acid	1,4-dihydro-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid	acidum nalidixicum	InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)	acido nalidixico	1-Aethyl-7-methyl-1,8-naphthyridin-4-on-3-karbonsaeure	3-carboxy-1-ethyl-7-methyl-1,8-naphthyridin-4-one		chebi:25384		wikipedia	Nalidixic_Acid;	;lincs	LSM-5590;	;kegg	C05079	D00183;	;formula	C12H12N2O3;	;patent	US3590036	BE612258;	;cas	389-08-2;	;drugbank	DB00779;	;reaxys	750515;	;pmid	16423473	16107187	19071706	18788798	16667857	11321869	17631104	12002106	16803589	12702698	12399485	17132068	14107587;	;pdbechem	NIX
chebi:131107				4,4,4-trifluoro-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		536.587	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO	C27H35F3N4O4	SGONDPMGILSHIM-IMWIBFENSA-N	InChI=1S/C27H35F3N4O4/c1-18-14-34(19(2)17-35)26(37)13-21-12-22(32-25(36)6-9-27(28,29)30)4-5-23(21)38-24(18)16-33(3)15-20-7-10-31-11-8-20/h4-5,7-8,10-12,18-19,24,35H,6,9,13-17H2,1-3H3,(H,32,36)/t18-,19+,24+/m1/s1				lincs	LSM-42655;	;formula	C27H35F3N4O4
chebi:122998				2-[(1R,3R,4aR,9aS)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C21H28N2O6	BVUMLAQBIXIYMI-ODZKNYGOSA-N	404.458	InChI=1S/C21H28N2O6/c24-11-18-20-16(9-14(28-18)10-19(25)26)15-8-13(6-7-17(15)29-20)23-21(27)22-12-4-2-1-3-5-12/h6-8,12,14,16,18,20,24H,1-5,9-11H2,(H,25,26)(H2,22,23,27)/t14-,16-,18-,20+/m1/s1	C1CCC(CC1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)O				lincs	LSM-34441;	;formula	C21H28N2O6
chebi:94241				LSM-4864		CC1=CC2=CC3=C(C=C2N4C1=NN=C4SCC(=O)NC5=NC(=CS5)C6=CC=C(C=C6)OC)OCO3	InChI=1S/C24H19N5O4S2/c1-13-7-15-8-19-20(33-12-32-19)9-18(15)29-22(13)27-28-24(29)35-11-21(30)26-23-25-17(10-34-23)14-3-5-16(31-2)6-4-14/h3-10H,11-12H2,1-2H3,(H,25,26,30)	GERMPJNUXLBCOW-UHFFFAOYSA-N	C24H19N5O4S2	505.572				lincs	LSM-4864;	;formula	C24H19N5O4S2
chebi:48612				1,7-dimethylnaphthalene		156.22368	1,7-DMN	InChI=1S/C12H12/c1-9-6-7-11-5-3-4-10(2)12(11)8-9/h3-8H,1-2H3	SPUWFVKLHHEKGV-UHFFFAOYSA-N	1,7-dimethylnaphthalene	Cc1ccc2cccc(C)c2c1	C12H12				cas	575-37-1;	;patent	EP1852409;	;beilstein	2039377;	;reaxys	2039377;	;formula	C12H12
chebi:89748				3-Hydroxy-cis-5-tetradecenoylcarnitine		BCZXLGKYFZTAJX-JDWANTKOSA-N	3-Hydroxy-5-tetradecenoylcarnitine	385.539	3-Hydroxy-5(Z)-tetradecenoylcarnitine	[C@H](CCC([O-])=O)([N+](C)(C)C)OC(CC(C/C=C\\CCCCCCCC)O)=O	Hydroxytetradecenoyl-L-carnitine	(4S)-4-{[(5Z)-3-hydroxytetradec-5-enoyl]oxy}-4-(trimethylazaniumyl)butanoate	3-Hydroxy-5Z-tetradecenoylcarnitine	InChI=1S/C21H39NO5/c1-5-6-7-8-9-10-11-12-13-14-18(23)17-21(26)27-19(22(2,3)4)15-16-20(24)25/h12-13,18-19,23H,5-11,14-17H2,1-4H3/b13-12-/t18?,19-/m0/s1	3-Hydroxytetradecenoylcarnitine	C21H39NO5		chebi:61355		hmdb	HMDB13330;	;pmid	24023812;	;formula	C21H39NO5
chebi:15778		chebi:7224	chebi:21631	chebi:12474		N-acyl-D-amino acid		C3H3NO3R2	OC(=O)[C@@H]([*])NC([*])=O	101.06080		chebi:51569		formula	C3H3NO3R2
chebi:91320				phosphatidylcholine O-33:2		C8H18NO6PR2	[C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]	phosphatidylcholine(O-33:2)	PC O-33:2	PC(O-33:2)	255.206		chebi:68489		formula	C8H18NO6PR2
chebi:107199				6-amino-4-(3-chlorophenyl)-3-methyl-1-(phenylmethyl)-4H-pyrano[2,3-c]pyrazole-5-carbonitrile		CC1=NN(C2=C1C(C(=C(O2)N)C#N)C3=CC(=CC=C3)Cl)CC4=CC=CC=C4	RQDMRECGWKSRHK-UHFFFAOYSA-N	376.840	InChI=1S/C21H17ClN4O/c1-13-18-19(15-8-5-9-16(22)10-15)17(11-23)20(24)27-21(18)26(25-13)12-14-6-3-2-4-7-14/h2-10,19H,12,24H2,1H3	C21H17ClN4O				lincs	LSM-18553;	;formula	C21H17ClN4O
chebi:104387				N-[(5S,6S,9S)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3CCCCC3)C)OC)C	YJDVPIUPODSEFW-ZYLNGJIFSA-N	InChI=1S/C27H43N3O4/c1-6-26(31)28-22-12-13-23-24(14-22)34-18-20(3)30(16-21-10-8-7-9-11-21)15-19(2)25(33-5)17-29(4)27(23)32/h12-14,19-21,25H,6-11,15-18H2,1-5H3,(H,28,31)/t19-,20-,25+/m0/s1	C27H43N3O4	473.649		chebi:24995		lincs	LSM-15751;	;formula	C27H43N3O4
chebi:36663				4,4'-dinitro-cis-stilbene-2,2'-disulfonic acid		InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b2-1-	UETHPMGVZHBAFB-UPHRSURJSA-N	430.36700	C14H10N2O10S2	2,2'-(Z)-ethene-1,2-diylbis(5-nitrobenzenesulfonic acid)	OS(=O)(=O)c1cc(ccc1\\C=C/c1ccc(cc1S(O)(=O)=O)[N+]([O-])=O)[N+]([O-])=O	5,5'-dinitro-2,2'-[(1Z)-ethene-1,2-diyl]dibenzenesulfonic acid		chebi:34663		beilstein	2956866;	;formula	C14H10N2O10S2
chebi:125253				(4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4,5-dihydrooxazole-4-carboxylic acid methyl ester		InChI=1S/C20H20N4O5/c1-27-20(26)17-18(15-5-2-3-6-16(15)23-24-21)29-19(22-17)13-7-9-14(10-8-13)28-12-4-11-25/h2-3,5-10,17-18,25H,4,11-12H2,1H3/t17-,18-/m1/s1	COC(=O)[C@H]1[C@H](OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3N=[N+]=[N-]	WWEBOVFTBDOWQR-QZTJIDSGSA-N	396.397	C20H20N4O5		chebi:46874		lincs	LSM-36723;	;formula	C20H20N4O5
chebi:36436				beta-angelica lactone		5-methylfuran-2(5H)-one	gamma-methyl-alpha,beta-crotonolactone	beta-angelica lactone	5-methyl-2(5H)-furanone	beta-angelicalactone	CC1OC(=O)C=C1	C5H6O2	98.09994	4-hydroxy-2-pentenoic acid gamma-lactone	InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3	BGLUXFNVVSVEET-UHFFFAOYSA-N	4-hydroxypent-2-enoic acid lactone	Delta(1)-angelica lactone	2-penten-4-olide	alpha,beta-angelica lactone	beta-Angelicalacton		chebi:50523	chebi:36437		beilstein	108058;	;cas	591-11-7;	;gmelin	1217804;	;formula	C5H6O2
chebi:82900				N-acylicosasphinganine-1-phosphocholine		521.69050	icosadihydroceramide-1-phosphocholine	CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C26H54N2O6PR	icosadihydrosphingomyelin	N-acylicosadihydrosphingosine-1-phosphocholine		chebi:64583		formula	C26H54N2O6PR
chebi:68228				sydowinin B		COC(=O)c1c(O)ccc2oc3cc(CO)cc(O)c3c(=O)c12	C16H12O7	methyl 2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-9H-xanthene-1-carboxylate	SSBSKLSIZKVBFF-UHFFFAOYSA-N	316.26230	InChI=1S/C16H12O7/c1-22-16(21)13-8(18)2-3-10-14(13)15(20)12-9(19)4-7(6-17)5-11(12)23-10/h2-5,17-19H,6H2,1H3		chebi:51149		lincs	LSM-4927;	;pmid	21718031;	;formula	C16H12O7;	;reaxys	1438663
chebi:38266		chebi:7707	chebi:12705		O-beta-D-glucosyl-trans-zeatin		O-beta-D-Glucosyl-trans-zeatin	C\\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CNc1ncnc2[nH]cnc12	trans-Zeatin-O-glucoside	O-beta-D-glucosyl-trans-zeatin	(2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-yl beta-D-glucopyranoside	C16H23N5O6	O-beta-D-Glucosylzeatin	UUPDCCPAOMDMPT-HNVSNYHQSA-N	InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+/t9-,11-,12+,13-,16-/m1/s1	381.38392		chebi:38646		beilstein	1231100;	;kegg	C03423;	;formula	C16H23N5O6	381.38392;	;agr	IND44798007;	;pmid	15453426	19471203;	;reaxys	1231100
chebi:9752				tritriacontane-16,18-dione		N-Tritriacontane-16,18-dione	492.86010	tritriacontane-16,18-dione	BYKYTXUAKJDVPV-UHFFFAOYSA-N	InChI=1S/C33H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3	Tritriacontane-16,18-dione	C33H64O2	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC		chebi:67265		beilstein	1890841;	;kegg	C08394;	;formula	C33H64O2;	;cas	24514-86-1;	;reaxys	1890841;	;knapsack	C00001271
chebi:106489				N-[(4S,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C23H38N4O6S/c1-8-34(30,31)24-18-9-10-20-19(11-18)23(29)26(6)13-21(32-7)16(2)12-27(17(3)15-33-20)22(28)14-25(4)5/h9-11,16-17,21,24H,8,12-15H2,1-7H3/t16-,17+,21+/m1/s1	C23H38N4O6S	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)CN(C)C)C	DYVIHJNOYXUPHK-WWMYMODYSA-N	498.638		chebi:24995		lincs	LSM-17847;	;formula	C23H38N4O6S
chebi:124344				N-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methylbenzenesulfonamide		C24H33N3O5S	475.603	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C)[C@H](C)CO	DSAPYWQXEDGNLO-JBYIUTFZSA-N	InChI=1S/C24H33N3O5S/c1-16-9-11-19(12-10-16)33(30,31)25-21-8-6-7-20-23(21)32-22(14-26(4)5)17(2)13-27(24(20)29)18(3)15-28/h6-12,17-18,22,25,28H,13-15H2,1-5H3/t17-,18-,22-/m1/s1		chebi:35358		lincs	LSM-35786;	;formula	C24H33N3O5S
chebi:111596				3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-[[(4-methoxyanilino)-oxomethyl]amino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		581.704	RJROVUFZJIAJHT-BALWLHIASA-N	C31H43N5O6	InChI=1S/C31H43N5O6/c1-20-17-36(21(2)19-37)29(38)26-16-24(33-30(39)32-23-10-13-25(41-4)14-11-23)12-15-27(26)42-28(20)18-35(3)31(40)34-22-8-6-5-7-9-22/h10-16,20-22,28,37H,5-9,17-19H2,1-4H3,(H,34,40)(H2,32,33,39)/t20-,21+,28+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO				lincs	LSM-23010;	;formula	C31H43N5O6
chebi:120486				2-fluoro-N-[4-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]phenyl]benzamide		C1CN(CCN1C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)C4=CC=CO4	InChI=1S/C22H20FN3O3/c23-19-5-2-1-4-18(19)21(27)24-16-7-9-17(10-8-16)25-11-13-26(14-12-25)22(28)20-6-3-15-29-20/h1-10,15H,11-14H2,(H,24,27)	XGVXTZGBRKMBCU-UHFFFAOYSA-N	C22H20FN3O3	393.412		chebi:22702		lincs	LSM-31929;	;formula	C22H20FN3O3
chebi:66809				ochrocarpinone B		C33H42O5	9-benzoyl-2-(2-hydroxypropan-2-yl)-8,8-dimethyl-5,7-bis(3-methylbut-2-en-1-yl)-3,5,6,7,8,9-hexahydro-5,9-methanocycloocta[b]furan-4,10(2H)-dione	CC(C)=CCC1CC2(CC=C(C)C)C(=O)C3=C(OC(C3)C(C)(C)O)C(C(=O)c3ccccc3)(C2=O)C1(C)C	518.68360	ZWTGJCOSOVVWJL-UHFFFAOYSA-N	InChI=1S/C33H42O5/c1-20(2)14-15-23-19-32(17-16-21(3)4)27(35)24-18-25(31(7,8)37)38-28(24)33(29(32)36,30(23,5)6)26(34)22-12-10-9-11-13-22/h9-14,16,23,25,37H,15,17-19H2,1-8H3		chebi:3992	chebi:67265	chebi:76224	chebi:37407	chebi:51689	chebi:26878		pmid	12141854;	;formula	C33H42O5;	;reaxys	9308016
chebi:31733				Isoshinanolone		C[C@@H]1CC(=O)c2c(O)cccc2[C@@H]1O	C11H12O3	InChI=1S/C11H12O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,11-12,14H,5H2,1H3/t6-,11-/m1/s1	192.212	YUPNHTWYVBHLMG-KSBSHMNSSA-N	Isoshinanolone				kegg	C12343;	;knapsack	C00025312;	;formula	C11H12O3
chebi:121850				2-(1,3-benzoxazol-2-ylthio)-N-(4-phenyl-2-thiazolyl)acetamide		KEJYCNAYHHATKZ-UHFFFAOYSA-N	367.448	InChI=1S/C18H13N3O2S2/c22-16(11-25-18-20-13-8-4-5-9-15(13)23-18)21-17-19-14(10-24-17)12-6-2-1-3-7-12/h1-10H,11H2,(H,19,21,22)	C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CSC3=NC4=CC=CC=C4O3	C18H13N3O2S2				lincs	LSM-33293;	;formula	C18H13N3O2S2
chebi:116743				1-[2-(dimethylamino)ethyl]-5-methoxy-N-methyl-2-indolecarboxamide		CNC(=O)C1=CC2=C(N1CCN(C)C)C=CC(=C2)OC	InChI=1S/C15H21N3O2/c1-16-15(19)14-10-11-9-12(20-4)5-6-13(11)18(14)8-7-17(2)3/h5-6,9-10H,7-8H2,1-4H3,(H,16,19)	275.347	XZIUKDLQCFKQSU-UHFFFAOYSA-N	C15H21N3O2		chebi:46921		lincs	LSM-28195;	;formula	C15H21N3O2
chebi:112184				4-(4-chlorophenyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-oxobutanamide		WZCXEFULUCPVRB-UHFFFAOYSA-N	InChI=1S/C23H21ClN2O5S/c1-31-20-11-9-18(10-12-20)26-32(29,30)21-4-2-3-19(15-21)25-23(28)14-13-22(27)16-5-7-17(24)8-6-16/h2-12,15,26H,13-14H2,1H3,(H,25,28)	472.943	COC1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)NC(=O)CCC(=O)C3=CC=C(C=C3)Cl	C23H21ClN2O5S		chebi:76224		lincs	LSM-23596;	;formula	C23H21ClN2O5S
chebi:81973				Pyrithiobac-sodium		C13H10ClN2NaO4S	InChI=1S/C13H11ClN2O4S.Na/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18;/h3-6H,1-2H3,(H,17,18);/q;+1/p-1	Pyrithiobac sodium	CNILNQMBAHKMFS-UHFFFAOYSA-M	348.73700	[Na+].COc1cc(OC)nc(Sc2cccc(Cl)c2C([O-])=O)n1				cas	123343-16-8;	;kegg	C18805;	;formula	C13H10ClN2NaO4S
chebi:91437				3-[3-[2-(1-piperidinyl)ethoxy]phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole		InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)	C1CCN(CC1)CCOC2=CC=CC(=C2)C3=NNC4=C3C=C(C=C4)C5=NC=NN5	C22H24N6O	388.466	XDJCLCLBSGGNKS-UHFFFAOYSA-N				lincs	LSM-1186;	;formula	C22H24N6O
chebi:2687				amsacrine		mAMSA	C21H19N3O3S	Amsacrine	4'-(9-Acridinylamino)methanesulfon-meta-anisidide	InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)	4'-(9-Acridinylamino)methanesulfon-m-anisidide	393.45900	XCPGHVQEEXUHNC-UHFFFAOYSA-N	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12	4'-(9-Acridinylamino)-3'-methoxymethanesulfonanilide	4'-(9-Acridinylamino)methanesulphon-m-anisidide	N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide	amsacrinum	amsacrina		chebi:35358	chebi:35618		wikipedia	Amsacrine;	;beilstein	500176;	;kegg	D02321	C01553;	;hmdb	HMDB14421;	;formula	C21H19N3O3S;	;cas	51264-14-3;	;drugbank	DB00276;	;reaxys	500176;	;pmid	17675230	9625435
chebi:79480				3alpha-Hydroxy-2alpha-methyl-5alpha-androstan-17-one		InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-17,21H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,17+,19+,20+/m1/s1	FDGQIVOIHOIMNK-URBDGJAYSA-N	2alpha-Methylandrosterone	C20H32O2	304.46690	C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]23)C[C@@H]1O				kegg	C14956;	;formula	C20H32O2
chebi:28264		chebi:1645	chebi:20175		3-oxooctanoyl-CoA		CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-ketooctanoyl-coenzyme A	907.71508	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}	3-ketooctanoyl-CoA	3-oxooctanoyl-coenzyme A	WPIVBCGRGVNDDT-CECATXLMSA-N	InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24+,28-/m1/s1	3-Oxooctanoyl-CoA	C29H48N7O18P3S		chebi:15489		kegg	C05267;	;hmdb	HMDB03941;	;pmid	344310;	;formula	C29H48N7O18P3S;	;reaxys	11066711
chebi:106954				1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C29H45N5O6	559.699	YDWJBUOXSRVMJV-AHCFMSJYSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C	InChI=1S/C29H45N5O6/c1-18-15-34(19(2)17-35)28(36)24-14-23(30-29(37)31-27-21(4)32-40-22(27)5)11-12-25(24)39-20(3)10-8-9-13-38-26(18)16-33(6)7/h11-12,14,18-20,26,35H,8-10,13,15-17H2,1-7H3,(H2,30,31,37)/t18-,19+,20-,26-/m0/s1		chebi:24995		lincs	LSM-18308;	;formula	C29H45N5O6
chebi:102351				LSM-13703		COC1=CC=CC=C1C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4CC5CC5)CN3C2=O)CO)C(=O)N6CCOCC6	InChI=1S/C27H33N3O5/c1-34-23-5-3-2-4-18(23)19-8-9-21-25-24(27(33)28-10-12-35-13-11-28)20(16-31)22(15-30(21)26(19)32)29(25)14-17-6-7-17/h2-5,8-9,17,20,22,24-25,31H,6-7,10-16H2,1H3/t20-,22-,24+,25+/m0/s1	ZZGFZYXZJHIJMZ-MMTHZHQFSA-N	C27H33N3O5	479.569				lincs	LSM-13703;	;formula	C27H33N3O5
chebi:122427				N-[(2R,3S,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-4-chlorobenzenesulfonamide		C1C[C@@H]([C@@H](O[C@@H]1CCN)CO)NS(=O)(=O)C2=CC=C(C=C2)Cl	KZMUEAIOUSMXHL-UBHSHLNASA-N	InChI=1S/C14H21ClN2O4S/c15-10-1-4-12(5-2-10)22(19,20)17-13-6-3-11(7-8-16)21-14(13)9-18/h1-2,4-5,11,13-14,17-18H,3,6-9,16H2/t11-,13-,14-/m0/s1	C14H21ClN2O4S	348.847				lincs	LSM-33870;	;formula	C14H21ClN2O4S
chebi:79260				bhos#20		SOTOQKINJMPSIE-CWIFOLKKSA-N	C18H34O7	InChI=1S/C18H34O7/c1-13-15(20)12-16(21)18(25-13)24-10-8-6-4-2-3-5-7-9-14(19)11-17(22)23/h13-16,18-21H,2-12H2,1H3,(H,22,23)/t13-,14+,15+,16+,18+/m0/s1	(3R)-12-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxylauric acid	(3R)-12-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxydodecanoic acid	3R-hydroxy-12-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-dodecanoic acid	362.45840	C[C@@H]1O[C@@H](OCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O	3R-hydroxy-12-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-lauric acid		chebi:61355	chebi:25384		cas	1355682-77-7;	;smid	bhos%2320%0D;	;reaxys	22233423;	;formula	C18H34O7;	;pmid	22239548
chebi:118773				N-[2-[(2S,5R,6S)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide		C20H23F2N5O4	InChI=1S/C20H23F2N5O4/c21-12-1-3-14(22)16(9-12)27-20(30)26-15-4-2-13(31-18(15)11-28)5-6-25-19(29)17-10-23-7-8-24-17/h1,3,7-10,13,15,18,28H,2,4-6,11H2,(H,25,29)(H2,26,27,30)/t13-,15+,18+/m0/s1	AWOFXEOJWLHGJO-JCKWVBRZSA-N	C1C[C@H]([C@H](O[C@@H]1CCNC(=O)C2=NC=CN=C2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	435.425				lincs	LSM-30222;	;formula	C20H23F2N5O4
chebi:8674				pyrimethanil		4,6-dimethyl-N-phenylpyrimidin-2-amine	InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)	4,6-Dimethyl-N-phenyl-2-pyrimidinamine	C12H13N3	Cc1cc(C)nc(Nc2ccccc2)n1	2-Anilino-4,6-dimethylpyrimidine	N-(4,6-dimethylpyrimidin-2-yl)aniline	199.25170	ZLIBICFPKPWGIZ-UHFFFAOYSA-N				wikipedia	Pyrimethanil;	;pesticides	pyrimethanil;	;kegg	C11180;	;hmdb	HMDB33135;	;formula	C12H13N3;	;cas	53112-28-0;	;pmid	22949075	23436777	24835131	23246620	24652239	24081744	25145229	24365971	23410121	24380616	25216469	23258318	23673061	23993516;	;reaxys	151589
chebi:103952				N-[(4-phenylmethoxyphenyl)methylideneamino]-1-(phenylmethyl)-4-pyridin-1-iumcarboxamide		InChI=1S/C27H23N3O2/c31-27(25-15-17-30(18-16-25)20-23-7-3-1-4-8-23)29-28-19-22-11-13-26(14-12-22)32-21-24-9-5-2-6-10-24/h1-19H,20-21H2/p+1	C27H24N3O2	C1=CC=C(C=C1)C[N+]2=CC=C(C=C2)C(=O)NN=CC3=CC=C(C=C3)OCC4=CC=CC=C4	422.499	AFDKQPMETSOVMT-UHFFFAOYSA-O		chebi:26420	chebi:33859		lincs	LSM-15305;	;formula	C27H24N3O2
chebi:83714				1,2,2'-trilinoleoyl-1'-monolysocardiolipin(2-)		trilinoleoyl-1-MLCL(2-)	C63H110O16P2	1'-[1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-3'-[2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-glycerol	1185.48650	(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (2R)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-hydroxypropane-1,3-diyl bis(phosphate)	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](CO)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	XARGTWYFEICLKW-IXDQOWSYSA-L	1'-(1,2-dilinoleoyl-sn-glycero-3-phospho)-3'-(2-linoleoyl-sn-glycero-3-phospho)-glycerol(2-)	InChI=1S/C63H112O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-55-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)57-77-81(71,72)75-54-58(65)53-74-80(69,70)76-56-59(52-64)78-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,58-60,64-65H,4-15,22-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/p-2/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-/t58?,59-,60-/m1/s1		chebi:65092		formula	C63H110O16P2
chebi:39177				(E)-clothianidin		(E)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine	C6H8ClN5O2S	249.67800	(E)-N-(2-chloro-5-thiazolyl)methyl-N'-methyl-N''-nitroguanidine	Clothianidin	PGOOBECODWQEAB-UHFFFAOYSA-N	CN\\C(NCc1cnc(Cl)s1)=N/[N+]([O-])=O	InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)		chebi:39178		cas	210880-92-5	205510-53-8;	;beilstein	8620724;	;pdbechem	CT4;	;kegg	C18508;	;formula	C6H8ClN5O2S
chebi:32278				Urapidil		C20H29N5O3	Urapidil				cas	34661-75-1;	;kegg	D01333;	;formula	C20H29N5O3
chebi:73179				2,6-dichloroisonicotinic acid		SQSYNRCXIZHKAI-UHFFFAOYSA-N	2,6-dichloropyridine-4-carboxylic acid	2,6-dichloroisonicotinic acid	InChI=1S/C6H3Cl2NO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2H,(H,10,11)	2,6-dichloro-4-pyridinecarboxylic acid	INA	OC(=O)c1cc(Cl)nc(Cl)c1	C6H3Cl2NO2	192.00000		chebi:25384		cas	5398-44-7;	;pmid	11517720	7479986;	;formula	C6H3Cl2NO2;	;reaxys	383737
chebi:97697				N-[(4S,7S,8R)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C27H35F2N3O5	519.582	InChI=1S/C27H35F2N3O5/c1-17-12-32(13-19-10-20(28)6-8-23(19)29)18(2)15-37-24-9-7-21(30-26(33)16-35-4)11-22(24)27(34)31(3)14-25(17)36-5/h6-11,17-18,25H,12-16H2,1-5H3,(H,30,33)/t17-,18-,25-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=C(C=CC(=C3)F)F	ZVOSTPFCAQQCID-RPPIVITFSA-N		chebi:24995		lincs	LSM-9076;	;formula	C27H35F2N3O5
chebi:84249				4,6-dimethyldodecane		4,6-dimethyldodecane	InChI=1S/C14H30/c1-5-7-8-9-11-14(4)12-13(3)10-6-2/h13-14H,5-12H2,1-4H3	198.38800	CCCCCCC(C)CC(C)CCC	C14H30	FNUQJWPIADDMRS-UHFFFAOYSA-N		chebi:18310		pmid	25518943;	;reaxys	1918711;	;formula	C14H30;	;lipid_maps_instance	LMFA11000691
chebi:37861				nucleotide-sugar sulfate		nucleotide-sugar sulfates		chebi:35724		formula	
chebi:43689				isopentylamine		Leucamine	3,3-Dimethylpropylamine	3-Methylbutanamine	Isoamylamine	BMFVGAAISNGQNM-UHFFFAOYSA-N	CC(C)CCN	gamma-Isoamylamine	1-Amino-3-methylbutane	87.16340	Isovalerylamine	C5H13N	Isobutylcarbylamine	Isopentylamine	InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3	3-methylbutan-1-amine		chebi:17062		pdbechem	LEN;	;kegg	C02640;	;hmdb	HMDB31659;	;formula	C5H13N;	;cas	107-85-7;	;pmid	24323937	7672735	358746;	;reaxys	1209230
chebi:102343				(3S,6aS,8S,10aS)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		490.550	QICYWJCDSALLPT-ZVVDCOBXSA-N	C24H34N4O7	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)NC4=CC5=C(C=C4)OCO5)O	InChI=1S/C24H34N4O7/c1-26-6-8-27(9-7-26)23(30)11-18-3-4-19-22(35-18)14-32-13-17(29)12-28(19)24(31)25-16-2-5-20-21(10-16)34-15-33-20/h2,5,10,17-19,22,29H,3-4,6-9,11-15H2,1H3,(H,25,31)/t17-,18-,19-,22+/m0/s1				lincs	LSM-13695;	;formula	C24H34N4O7
chebi:101911				N-[(2S,3R)-4-[(4-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-2-fluoro-N-methylbenzamide		C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@@H](CN(C)C(=O)C2=CC=CC=C2F)OC	InChI=1S/C23H30ClFN2O5S/c1-16(22(32-4)14-26(3)23(29)20-7-5-6-8-21(20)25)13-27(17(2)15-28)33(30,31)19-11-9-18(24)10-12-19/h5-12,16-17,22,28H,13-15H2,1-4H3/t16-,17+,22-/m1/s1	C23H30ClFN2O5S	501.013	FWFBMTYWKZBKQZ-HYFFOGBASA-N		chebi:35358		lincs	LSM-13272;	;formula	C23H30ClFN2O5S
chebi:85390				5'-AAGUGCAGAAGCGGUCAACCCAGUC-3'		InChI=1S/C240H298N102O168P24/c241-94-1-11-318(231(380)294-94)199-120(348)119(347)70(463-199)22-438-511(390,391)488-152-77(470-206(128(152)356)325-18-8-101(344)301-238(325)387)29-446-524(416,417)506-164-91(484-219(140(164)368)338-64-289-114-187(338)306-226(258)313-194(114)375)43-458-530(428,429)501-158-82(475-213(134(158)362)332-58-283-108-173(252)267-50-275-181(108)332)34-450-517(402,403)491-148-72(465-202(124(148)352)321-14-4-97(244)297-234(321)383)24-441-513(394,395)489-146-71(464-200(122(146)350)319-12-2-95(242)295-232(319)381)23-440-514(396,397)490-147-74(467-201(123(147)351)320-13-3-96(243)296-233(320)382)26-443-521(410,411)497-156-84(477-211(132(156)360)330-56-281-106-171(250)265-48-273-179(106)330)36-452-527(422,423)499-157-81(474-212(133(157)361)331-57-282-107-172(251)266-49-274-180(107)331)33-449-516(400,401)492-149-73(466-203(125(149)353)322-15-5-98(245)298-235(322)384)25-442-515(398,399)495-153-78(471-207(129(153)357)326-19-9-102(345)302-239(326)388)30-447-525(418,419)508-166-93(486-221(142(166)370)340-66-291-116-189(340)308-228(260)315-196(116)377)45-461-534(436,437)510-167-88(481-222(143(167)371)341-67-292-117-190(341)309-229(261)316-197(117)378)39-455-519(406,407)494-151-76(469-205(127(151)355)324-17-7-100(247)300-237(324)386)28-445-523(414,415)505-163-89(482-218(139(163)367)337-63-288-113-186(337)305-225(257)312-193(113)374)42-459-532(432,433)503-161-85(478-216(137(161)365)335-61-286-111-176(255)270-53-278-184(111)335)37-453-528(424,425)500-160-86(479-215(136(160)364)334-60-285-110-175(254)269-52-277-183(110)334)38-454-533(434,435)509-168-92(485-223(144(168)372)342-68-293-118-191(342)310-230(262)317-198(118)379)44-460-531(430,431)502-159-83(476-214(135(159)363)333-59-284-109-174(253)268-51-276-182(109)333)35-451-518(404,405)493-150-75(468-204(126(150)354)323-16-6-99(246)299-236(323)385)27-444-522(412,413)504-162-87(480-217(138(162)366)336-62-287-112-185(336)304-224(256)311-192(112)373)40-456-520(408,409)496-154-79(472-208(130(154)358)327-20-10-103(346)303-240(327)389)31-448-526(420,421)507-165-90(483-220(141(165)369)339-65-290-115-188(339)307-227(259)314-195(115)376)41-457-529(426,427)498-155-80(473-210(131(155)359)329-55-280-105-170(249)264-47-272-178(105)329)32-439-512(392,393)487-145-69(21-343)462-209(121(145)349)328-54-279-104-169(248)263-46-271-177(104)328/h1-20,46-93,119-168,199-223,343,347-372H,21-45H2,(H,390,391)(H,392,393)(H,394,395)(H,396,397)(H,398,399)(H,400,401)(H,402,403)(H,404,405)(H,406,407)(H,408,409)(H,410,411)(H,412,413)(H,414,415)(H,416,417)(H,418,419)(H,420,421)(H,422,423)(H,424,425)(H,426,427)(H,428,429)(H,430,431)(H,432,433)(H,434,435)(H,436,437)(H2,241,294,380)(H2,242,295,381)(H2,243,296,382)(H2,244,297,383)(H2,245,298,384)(H2,246,299,385)(H2,247,300,386)(H2,248,263,271)(H2,249,264,272)(H2,250,265,273)(H2,251,266,274)(H2,252,267,275)(H2,253,268,276)(H2,254,269,277)(H2,255,270,278)(H,301,344,387)(H,302,345,388)(H,303,346,389)(H3,256,304,311,373)(H3,257,305,312,374)(H3,258,306,313,375)(H3,259,307,314,376)(H3,260,308,315,377)(H3,261,309,316,378)(H3,262,310,317,379)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-/m1/s1	BAIGKUVQAPJKBU-CAIZWISUSA-N	8042.88700	ApApGpUpGpCpApGpApApGpCpGpGpUpCpApApCpCpCpApGpUpC	Nc1ccn([C@@H]2O[C@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](COP(O)(=O)O[C@@H]%11[C@@H](COP(O)(=O)O[C@@H]%12[C@@H](COP(O)(=O)O[C@@H]%13[C@@H](COP(O)(=O)O[C@@H]%14[C@@H](COP(O)(=O)O[C@@H]%15[C@@H](COP(O)(=O)O[C@@H]%16[C@@H](COP(O)(=O)O[C@@H]%17[C@@H](COP(O)(=O)O[C@@H]%18[C@@H](COP(O)(=O)O[C@@H]%19[C@@H](COP(O)(=O)O[C@@H]%20[C@@H](COP(O)(=O)O[C@@H]%21[C@@H](COP(O)(=O)O[C@@H]%22[C@@H](COP(O)(=O)O[C@@H]%23[C@@H](COP(O)(=O)O[C@@H]%24[C@@H](COP(O)(=O)O[C@@H]%25[C@@H](COP(O)(=O)O[C@@H]%26[C@@H](CO)O[C@H]([C@@H]%26O)n%26cnc%27c(N)ncnc%26%27)O[C@H]([C@@H]%25O)n%25cnc%26c(N)ncnc%25%26)O[C@H]([C@@H]%24O)n%24cnc%25c%24nc(N)[nH]c%25=O)O[C@H]([C@@H]%23O)n%23ccc(=O)[nH]c%23=O)O[C@H]([C@@H]%22O)n%22cnc%23c%22nc(N)[nH]c%23=O)O[C@H]([C@@H]%21O)n%21ccc(N)nc%21=O)O[C@H]([C@@H]%20O)n%20cnc%21c(N)ncnc%20%21)O[C@H]([C@@H]%19O)n%19cnc%20c%19nc(N)[nH]c%20=O)O[C@H]([C@@H]%18O)n%18cnc%19c(N)ncnc%18%19)O[C@H]([C@@H]%17O)n%17cnc%18c(N)ncnc%17%18)O[C@H]([C@@H]%16O)n%16cnc%17c%16nc(N)[nH]c%17=O)O[C@H]([C@@H]%15O)n%15ccc(N)nc%15=O)O[C@H]([C@@H]%14O)n%14cnc%15c%14nc(N)[nH]c%15=O)O[C@H]([C@@H]%13O)n%13cnc%14c%13nc(N)[nH]c%14=O)O[C@H]([C@@H]%12O)n%12ccc(=O)[nH]c%12=O)O[C@H]([C@@H]%11O)n%11ccc(N)nc%11=O)O[C@H]([C@@H]%10O)n%10cnc%11c(N)ncnc%10%11)O[C@H]([C@@H]9O)n9cnc%10c(N)ncnc9%10)O[C@H]([C@@H]8O)n8ccc(N)nc8=O)O[C@H]([C@@H]7O)n7ccc(N)nc7=O)O[C@H]([C@@H]6O)n6ccc(N)nc6=O)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3ccc(=O)[nH]c3=O)[C@@H](O)[C@H]2O)c(=O)n1	C240H298N102O168P24	A-A-G-U-G-C-A-G-A-A-G-C-G-G-U-C-A-A-C-C-C-A-G-U-C				pmid	8612352;	;formula	C240H298N102O168P24
chebi:105013				1-[(4-fluorophenyl)methyl]-3-[1-(4-propan-2-ylphenyl)propyl]thiourea		InChI=1S/C20H25FN2S/c1-4-19(17-9-7-16(8-10-17)14(2)3)23-20(24)22-13-15-5-11-18(21)12-6-15/h5-12,14,19H,4,13H2,1-3H3,(H2,22,23,24)	344.491	IDTQCNLPWMYNNQ-UHFFFAOYSA-N	CCC(C1=CC=C(C=C1)C(C)C)NC(=S)NCC2=CC=C(C=C2)F	C20H25FN2S				lincs	LSM-16376;	;formula	C20H25FN2S
chebi:80647				L-alpha-Acetyl-N-normethadol		nor-LAAM	CC[C@H](OC(C)=O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1	VWCUGCYZZGRKEE-UWJYYQICSA-N	InChI=1S/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3/t17-,21-/m0/s1	339.47120	C22H29NO2				cas	43033-71-2;	;kegg	C16661;	;formula	C22H29NO2
chebi:92922				4-[[6,7-bis(hydroxymethyl)-4-quinazolinyl]amino]-2-bromophenol		376.205	C16H14BrN3O3	InChI=1S/C16H14BrN3O3/c17-13-5-11(1-2-15(13)23)20-16-12-3-9(6-21)10(7-22)4-14(12)18-8-19-16/h1-5,8,21-23H,6-7H2,(H,18,19,20)	RSVADWBQBHUWNS-UHFFFAOYSA-N	C1=CC(=C(C=C1NC2=NC=NC3=CC(=C(C=C32)CO)CO)Br)O				lincs	LSM-3169;	;formula	C16H14BrN3O3
chebi:123967				4-(dimethylamino)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		InChI=1S/C28H41N5O4/c1-20-16-33(21(2)19-34)28(36)24-15-23(30-27(35)7-6-14-31(3)4)8-9-25(24)37-26(20)18-32(5)17-22-10-12-29-13-11-22/h8-13,15,20-21,26,34H,6-7,14,16-19H2,1-5H3,(H,30,35)/t20-,21+,26+/m0/s1	511.657	MVSRNOMMKUCTOT-LZCXECNNSA-N	C28H41N5O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO				lincs	LSM-35409;	;formula	C28H41N5O4
chebi:126090				(2R,3S)-6-[cyclohexyl(oxo)methyl]-2-(hydroxymethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-1-carboxamide		399.527	PSCGPEDQCGKLHW-PMACEKPBSA-N	C23H33N3O3	InChI=1S/C23H33N3O3/c1-2-13-24-22(29)26-19(14-27)20(17-9-5-3-6-10-17)23(26)15-25(16-23)21(28)18-11-7-4-8-12-18/h3,5-6,9-10,18-20,27H,2,4,7-8,11-16H2,1H3,(H,24,29)/t19-,20-/m0/s1	CCCNC(=O)N1[C@H]([C@@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO				lincs	LSM-37657;	;formula	C23H33N3O3
chebi:40116				propyl acetate		YKYONYBAUNKHLG-UHFFFAOYSA-N	propyl ethanoate	propyl acetate	1-acetoxypropane	102.13170	C5H10O2	InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3	n-Propyl acetate	CCCOC(C)=O		chebi:47622		wikipedia	Propyl_acetate;	;pdbechem	4PA;	;hmdb	HMDB34237;	;formula	C5H10O2;	;patent	WO2011071131;	;cas	109-60-4;	;drugbank	DB01670;	;pmid	22821412	21535646
chebi:85598				N-hydroxyhexadecanoylsphingosine-1-phosphocholine		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	719.027522	C39H79N2O7P	SM(d18:1/16:0(OH))		chebi:17636		formula	C39H79N2O7P
chebi:88403				N-Acetylvanilalanine		COC1=CC(CC(NC(C)=O)C(O)=O)=CC=C1O	InChI=1S/C12H15NO5/c1-7(14)13-9(12(16)17)5-8-3-4-10(15)11(6-8)18-2/h3-4,6,9,15H,5H2,1-2H3,(H,13,14)(H,16,17)	UKDKTHYZLXZOSS-UHFFFAOYSA-N	C12H15NO5	253.252	N-Acetyl-vanilalanine	2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid		chebi:51569		hmdb	HMDB11716;	;pmid	16288991;	;formula	C12H15NO5
chebi:15797		chebi:568	chebi:11188	chebi:18962		1-(4-amino-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium bromide		1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridinium bromide	InChI=1S/C14H19N4O.BrH/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15;/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17);1H/q+1;/p-1	C14H19BrN4O	Pyrithiamine	GUWSQVZFXHIGLN-UHFFFAOYSA-M	1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide	339.23100	[Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1	1-(4-amino-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium bromide				cas	616-92-2;	;kegg	C04905;	;reaxys	21133376;	;formula	C14H19BrN4O;	;pmid	20567953
chebi:48689				3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enecarbaldehyde		3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde	C15H22O	[H]C(=O)C1CCC=C(C1)C1CC=C(C)C1(C)C	InChI=1S/C15H22O/c1-11-7-8-14(15(11,2)3)13-6-4-5-12(9-13)10-16/h6-7,10,12,14H,4-5,8-9H2,1-3H3	3-(2,2,3-Trimethyl-cyclopent-3-enyl)-cyclohex-3-encarbaldehyd	218.33458	UHFUWRDULSRXQB-UHFFFAOYSA-N		chebi:17478		patent	EP1849759;	;formula	C15H22O
chebi:105976				N-(5-methyl-3-isoxazolyl)-2-[[6-(4-methylphenyl)-3-pyridazinyl]thio]acetamide		C17H16N4O2S	340.401	YBGIIPJBBGDYFB-UHFFFAOYSA-N	CC1=CC=C(C=C1)C2=NN=C(C=C2)SCC(=O)NC3=NOC(=C3)C	InChI=1S/C17H16N4O2S/c1-11-3-5-13(6-4-11)14-7-8-17(20-19-14)24-10-16(22)18-15-9-12(2)23-21-15/h3-9H,10H2,1-2H3,(H,18,21,22)				lincs	LSM-17337;	;formula	C17H16N4O2S
chebi:114253				4H-[1,3]thiazino[3,2-a]benzimidazol-4-ol		C10H8N2OS	C1=CC=C2C(=C1)N=C3N2C(C=CS3)O	InChI=1S/C10H8N2OS/c13-9-5-6-14-10-11-7-3-1-2-4-8(7)12(9)10/h1-6,9,13H	KPQGNYZDIOWNDF-UHFFFAOYSA-N	204.250				lincs	LSM-25713;	;formula	C10H8N2OS
chebi:32530				histidinate(2-)		NC(Cc1c[n-]cn1)C([O-])=O	InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H2,8,9,10,11)/p-2	histidinate(2-)	2-amino-3-imidazol-1-id-4-ylpropanoate	histidinate	TWRZMXZXJKNOLO-UHFFFAOYSA-L	153.13880	histidine dianion	C6H7N3O2		chebi:33558		formula	C6H7N3O2
chebi:108157				N-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylsulfonyl-4-piperidinecarboxamide		LPUZQJZCNFPGJC-UHFFFAOYSA-N	384.803	InChI=1S/C14H16ClF3N2O3S/c1-24(22,23)20-6-4-9(5-7-20)13(21)19-12-8-10(14(16,17)18)2-3-11(12)15/h2-3,8-9H,4-7H2,1H3,(H,19,21)	C14H16ClF3N2O3S	CS(=O)(=O)N1CCC(CC1)C(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl				lincs	LSM-19534;	;formula	C14H16ClF3N2O3S
chebi:117965				N-[(2S,3S,6S)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		C1CC1C(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC=CC=C3Cl	MXCNPCNUBRZJFA-HYVNUMGLSA-N	C19H23ClN2O4	InChI=1S/C19H23ClN2O4/c20-15-4-2-1-3-13(15)10-21-18(24)9-14-7-8-16(17(11-23)26-14)22-19(25)12-5-6-12/h1-4,7-8,12,14,16-17,23H,5-6,9-11H2,(H,21,24)(H,22,25)/t14-,16+,17-/m1/s1	378.851				lincs	LSM-29414;	;formula	C19H23ClN2O4
chebi:132786				beta-D-glucosyl-(1<->1')-N-hexacosanoyl-14-methylhexadecasphingosine		GlcCer 43:1;3	InChI=1S/C49H95NO8/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-45(53)50-42(40-57-49-48(56)47(55)46(54)44(39-51)58-49)43(52)37-34-31-28-26-25-27-30-33-36-41(3)5-2/h34,37,41-44,46-49,51-52,54-56H,4-33,35-36,38-40H2,1-3H3,(H,50,53)/b37-34+/t41?,42-,43+,44+,46+,47-,48+,49+/m0/s1	RGVNHHDQSJTIEE-PSLWSGIYSA-N	HexCer(d17:1;3/26:0)	GlcCer(d17:1;3/26:0)	C49H95NO8	HexCer 43:1;3	beta-D-glucosyl-(1<->1')-N-hexacosanoyl-14-methylhexadecasphing-4-enine	N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxy-14-methylhexadec-4-en-2-yl]hexacosanamide	826.282	C(CCCCCC(CC)C)CC\\C=C\\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO		chebi:83264		pmid	23894595;	;formula	C49H95NO8
chebi:103321				LSM-14665		493.525	C23H25F2N3O5S	InChI=1S/C23H25F2N3O5S/c1-3-4-14-5-6-18-21-20(22(30)26-10-13-7-15(24)9-16(25)8-13)17(12-29)19(11-27(18)23(14)31)28(21)34(2,32)33/h3-9,17,19-21,29H,10-12H2,1-2H3,(H,26,30)/t17-,19-,20+,21+/m1/s1	GJMSSMVDMJSJLU-PBASOCQRSA-N	CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3S(=O)(=O)C)CN2C1=O)CO)C(=O)NCC4=CC(=CC(=C4)F)F		chebi:46770		lincs	LSM-14665;	;formula	C23H25F2N3O5S
chebi:18418		chebi:361	chebi:11021	chebi:18714		(RS)-norcoclaurine		1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol	Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1	(+-)-Norcoclaurine	Higenamine	(R,S)-Norcoclaurine	271.31112	C16H17NO3	InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2	Norcoclaurine	6,7-Dihydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline	(+-)-O-Demethylcoclaurine	(+-)-1,2,3,4-Tetrahydro-1-((4-hydroxyphenyl)methyl)-6,7-isoquinolinediol	(+-)-Demethylcoclaurine	WZRCQWQRFZITDX-UHFFFAOYSA-N				cas	5843-65-2;	;kegg	C06346;	;formula	C16H17NO3
chebi:58406				4-amino-4-deoxychorismate(1-)		C10H10NO5	(3R,4R)-4-ammonio-3-[(1-carboxylatovinyl)oxy]cyclohexa-1,5-diene-1-carboxylate	224.19010	[NH3+][C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O	InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m1/s1	OIUJHGOLFKDBSU-HTQZYQBOSA-M		chebi:35695		formula	C10H10NO5
chebi:95101				4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-phenylbut-1-en-2-yl]phenol		DODQJNMQWMSYGS-UHFFFAOYSA-N	CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=C(C=C3)O	C26H29NO2	InChI=1S/C26H29NO2/c1-4-25(20-10-14-23(28)15-11-20)26(21-8-6-5-7-9-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3	387.515				lincs	LSM-6361;	;formula	C26H29NO2
chebi:84750				beta-D-glucosyl-N-[(17Z)-hexacosenoyl]sphingosine		(17Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]hexacos-17-enamide	838.29120	N-(17Z-hexacosenoyl)-1-beta-glucosyl-sphing-4-enine	GlcCer(d18:1/26:1(17Z))	C50H95NO8	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\\C=C/CCCCCCCC	LVROXDRMMJVBGH-WLPLOMEJSA-N	C26:1 GlcCer	InChI=1S/C50H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,37,39,43-45,47-50,52-53,55-57H,3-16,19-36,38,40-42H2,1-2H3,(H,51,54)/b18-17-,39-37+/t43-,44+,45+,47+,48-,49+,50+/m0/s1		chebi:22801		formula	C50H95NO8;	;lipid_maps_instance	LMSP0501AA10
chebi:104063				2-amino-1-(4-nitrophenyl)-5H-pyrido[3,2-b]indol-1-ium-3-carbonitrile		C1=CC=C2C(=C1)C3=C(N2)C=C(C(=[N+]3C4=CC=C(C=C4)[N+](=O)[O-])N)C#N	InChI=1S/C18H11N5O2/c19-10-11-9-16-17(14-3-1-2-4-15(14)21-16)22(18(11)20)12-5-7-13(8-6-12)23(24)25/h1-9H,(H2,20,21)/p+1	WQWZXDYPFLOXKI-UHFFFAOYSA-O	C18H12N5O2	330.321				lincs	LSM-15421;	;formula	C18H12N5O2
chebi:95658				N-[[(4S,5R)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		InChI=1S/C30H32FN3O5S/c1-21-18-34(22(2)20-35)40(37,38)29-11-9-23(8-10-25-6-4-5-7-26(25)31)16-27(29)39-28(21)19-33(3)30(36)17-24-12-14-32-15-13-24/h4-7,9,11-16,21-22,28,35H,17-20H2,1-3H3/t21-,22-,28-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@@H](C)CO	FRFGYBSWUNYCIP-VPYPWEPUSA-N	C30H32FN3O5S	565.658				lincs	LSM-7037;	;formula	C30H32FN3O5S
chebi:37543				D-arabinarate(2-)		178.09694	D-arabinarate	C5H6O7	NPTTZSYLTYJCPR-HRFVKAFMSA-L	InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/p-2/t2-,3-/m0/s1	[H][C@@](O)(C([O-])=O)C([H])(O)[C@]([H])(O)C([O-])=O		chebi:37540		formula	C5H6O7
chebi:79794				A-Nor-5alpha-cholestan-2-one		372.62700	InChI=1S/C26H44O/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(27)16-26(19,5)24(21)13-14-25(22,23)4/h17-19,21-24H,6-16H2,1-5H3/t18-,19+,21+,22-,23+,24+,25-,26+/m1/s1	C26H44O	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C[C@]4(C)[C@H]3CC[C@]12C	YPDLLJYJSWXQMO-QIIFCYCGSA-N				kegg	C15292;	;formula	C26H44O
chebi:116187				6,7-dimethoxy-3-(2-oxolanylmethyl)-2-sulfanylidene-1H-quinazolin-4-one		322.381	MWJZBNXOLWKWSA-UHFFFAOYSA-N	COC1=C(C=C2C(=C1)C(=O)N(C(=S)N2)CC3CCCO3)OC	InChI=1S/C15H18N2O4S/c1-19-12-6-10-11(7-13(12)20-2)16-15(22)17(14(10)18)8-9-4-3-5-21-9/h6-7,9H,3-5,8H2,1-2H3,(H,16,22)	C15H18N2O4S				lincs	LSM-27643;	;formula	C15H18N2O4S
chebi:112089				N-[(4R,7S,8S)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		535.676	PQUKNIWUQFCXJV-PFPZSTESSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4	C31H41N3O5	InChI=1S/C31H41N3O5/c1-21-18-34(30(36)24-13-9-6-10-14-24)22(2)20-39-27-16-15-25(32-29(35)23-11-7-5-8-12-23)17-26(27)31(37)33(3)19-28(21)38-4/h6,9-10,13-17,21-23,28H,5,7-8,11-12,18-20H2,1-4H3,(H,32,35)/t21-,22+,28+/m0/s1		chebi:24995		lincs	LSM-23502;	;formula	C31H41N3O5
chebi:87186				Biebrich scarlet		VVAVKBBTPWYADW-UHFFFAOYSA-L	Scarlet 3B	Wool Scarlet 5R	Sodium 6-(2-hydroxynaphthylazo)-3,4'-azodibenzenesulphonate	Amacid Chrome Red 3B	C.I. Acid Red 66, disodium salt	ponceau BS	Wool Scarlet BR	C.I. Acid Red 66	InChI=1S/C22H16N4O7S2.2Na/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30;;/h1-13,27H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2	Calcochrome Red 650	Fast Scarlet BA	Scarlet Red Sulfonate NF	C.I. 26905	C22H14N4Na2O7S2	Croceine scarlet	Imperial Scarlet 3B	disodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzene-1-sulfonate	Fenazo Scarlet B	[Na+].[Na+].Oc1ccc2ccccc2c1N=Nc1ccc(cc1S([O-])(=O)=O)N=Nc1ccc(cc1)S([O-])(=O)=O	acid red 66	556.47900	Naphthazine Scarlet BI	Imperial Scarlet 3BN	Acid Scarlet BA	ponceau B				cas	4196-99-0;	;wikipedia	Biebrich_scarlet;	;reaxys	3883900;	;formula	C22H14N4Na2O7S2
chebi:131560				3'-glycyl-AMP		3'-O-glycyl-AMP	NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)CN)[C@H]3O	InChI=1S/C12H17N6O8P/c13-1-6(19)26-9-5(2-24-27(21,22)23)25-12(8(9)20)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20H,1-2,13H2,(H2,14,15,16)(H2,21,22,23)/t5-,8-,9-,12-/m1/s1	3'-O-glycyladenosine 5'-(dihydrogen phosphate)	C12H17N6O8P	404.273	LPXHMYZVWBYXCR-JJNLEZRASA-N	3'-O-glycyladenosine 5'-monophosphate		chebi:37096	chebi:50852		reaxys	6757252;	;formula	C12H17N6O8P
chebi:9958				Vernadigin		NAQIOLFTZRJOKV-OBDZMSMTSA-N	CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H]([C@@H](O)C[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@@H]1O	Strophadogenin 3-O-beta-D-diginoside	564.666	InChI=1S/C30H44O10/c1-16-26(34)22(37-3)11-24(39-16)40-18-4-8-28(15-31)19-5-7-27(2)25(17-10-23(33)38-14-17)21(32)13-30(27,36)20(19)6-9-29(28,35)12-18/h10,15-16,18-22,24-26,32,34-36H,4-9,11-14H2,1-3H3/t16-,18+,19+,20-,21+,22-,24+,25+,26+,27-,28+,29+,30+/m1/s1	Vernadigin	C30H44O10		chebi:38092		cas	30285-47-3;	;kegg	C08884;	;knapsack	C00003641;	;formula	C30H44O10
chebi:98488				N-[(1R,3S,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide		509.502	InChI=1S/C27H25F2N3O5/c28-17-3-5-22(29)16(8-17)13-31-25(34)11-19-10-21-20-9-18(32-27(35)15-2-1-7-30-12-15)4-6-23(20)37-26(21)24(14-33)36-19/h1-9,12,19,21,24,26,33H,10-11,13-14H2,(H,31,34)(H,32,35)/t19-,21+,24+,26-/m0/s1	C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC5=C(C=CC(=C5)F)F	MRHMXTIRULDPKA-RDCZCFFCSA-N	C27H25F2N3O5				lincs	LSM-9867;	;formula	C27H25F2N3O5
chebi:119270				LSM-30719		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@@H](C)C(C)C)C4=CC=CC=C4N2C)[C@H](C)CO	BIOSPGAGQAHCPR-KYALDGGBSA-N	C32H44N4O4	548.717	InChI=1S/C32H44N4O4/c1-20(2)23(5)33-32(39)34(6)17-28-21(3)16-36(22(4)18-37)31(38)30-29(25-13-9-8-12-24(25)19-40-28)26-14-10-11-15-27(26)35(30)7/h8-15,20-23,28,37H,16-19H2,1-7H3,(H,33,39)/t21-,22+,23-,28-/m0/s1		chebi:46867		lincs	LSM-30719;	;formula	C32H44N4O4
chebi:120205				4-chloro-N-[(2S,3R,6S)-6-[2-[4-(3-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		C1C[C@H]([C@H](O[C@@H]1CCN2C=C(N=N2)C3=CC(=CC=C3)F)CO)NS(=O)(=O)C4=CC=C(C=C4)Cl	494.969	CDLJASURWSOPPJ-CZTZKLFOSA-N	InChI=1S/C22H24ClFN4O4S/c23-16-4-7-19(8-5-16)33(30,31)26-20-9-6-18(32-22(20)14-29)10-11-28-13-21(25-27-28)15-2-1-3-17(24)12-15/h1-5,7-8,12-13,18,20,22,26,29H,6,9-11,14H2/t18-,20+,22+/m0/s1	C22H24ClFN4O4S				lincs	LSM-31648;	;formula	C22H24ClFN4O4S
chebi:129138				(1R)-1-(hydroxymethyl)-7-methoxy-2-(1-oxobutyl)-N-propan-2-yl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C23H32N4O4/c1-5-6-19(29)27-13-23(11-26(12-23)22(30)24-14(2)3)20-16-8-7-15(31-4)9-17(16)25-21(20)18(27)10-28/h7-9,14,18,25,28H,5-6,10-13H2,1-4H3,(H,24,30)/t18-/m0/s1	C23H32N4O4	CCCC(=O)N1CC2(CN(C2)C(=O)NC(C)C)C3=C([C@@H]1CO)NC4=C3C=CC(=C4)OC	428.525	QJIONCXBIFUOGD-SFHVURJKSA-N				lincs	LSM-40689;	;formula	C23H32N4O4
chebi:73132				(6aS,11aS)-pterocarpan		C15H12O2	(6aS,11aS)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene	LZEPVVDVBJUKSG-IUODEOHRSA-N	[H][C@]12COc3ccccc3[C@@]1([H])Oc1ccccc21	InChI=1S/C15H12O2/c1-4-8-14-10(5-1)12-9-16-13-7-3-2-6-11(13)15(12)17-14/h1-8,12,15H,9H2/t12-,15-/m1/s1	224.25460		chebi:73035		reaxys	7093809;	;formula	C15H12O2
chebi:34019				(S)-ATPA		C10H16N2O4	CC(C)(C)c1onc(O)c1C[C@H](N)C(O)=O	InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1	3-(5-tert-butyl-3-hydroxy-1,2-oxazol-4-yl)-L-alanine	228.24500	PIXJURSCCVBKRF-LURJTMIESA-N		chebi:83822		pdbechem	CE2;	;reaxys	7253029;	;formula	C10H16N2O4
chebi:59824				[(1E)-3,3-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-1-yl]zirconocene chloride		chloro[bis(eta(5)-cyclopentadienyl)][(1E)-3,3-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-1-yl]zirconium	CC(C)(C)\\C=C(/B1OC(C)(C)C(C)(C)O1)[Zr]123456789(Cl)C%10C1C2C3C4%10.C51C6C7C8C91	DMWBMFOMSNBUMG-UHFFFAOYSA-M	InChI=1S/C12H22BO2.2C5H5.ClH.Zr/c1-10(2,3)8-9-13-14-11(4,5)12(6,7)15-13;2*1-2-4-5-3-1;;/h8H,1-7H3;2*1-5H;1H;/q;;;;+1/p-1	C22H32BClO2Zr	465.97600				formula	C22H32BClO2Zr
chebi:73882				1-deoxytetradecasphinganine		(2S,3R)-2-aminotetradecan-3-ol	Xestoaminol C	C14H31NO	InChI=1S/C14H31NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h13-14,16H,3-12,15H2,1-2H3/t13-,14+/m0/s1	229.40200	CCCCCCCCCCC[C@@H](O)[C@H](C)N	WMUMHAZHWIUBPN-UONOGXRCSA-N		chebi:22478		reaxys	8846324;	;pmid	21955681	18421400;	;formula	C14H31NO;	;lipid_maps_instance	LMSP01080033
chebi:101921				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-methoxyphenyl)methyl]acetamide		531.644	InChI=1S/C31H37N3O5/c1-37-29-8-3-2-6-25(29)17-33-31(36)16-27-9-10-28-30(39-27)21-38-20-26(35)19-34(28)18-22-5-4-7-24(15-22)23-11-13-32-14-12-23/h2-8,11-15,26-28,30,35H,9-10,16-21H2,1H3,(H,33,36)/t26-,27-,28+,30-/m1/s1	COC1=CC=CC=C1CNC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3CC4=CC=CC(=C4)C5=CC=NC=C5)O	IQZRHVPMCXNVFS-PJCXANEISA-N	C31H37N3O5				lincs	LSM-13282;	;formula	C31H37N3O5
chebi:39789				3'-deoxythymidine 5'-monophosphate		306.20914	WVNRRNJFRREKAR-JGVFFNPUSA-N	[(2S,5R)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate	InChI=1S/C10H15N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1	[H]OP(=O)(O[H])OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])c(c(=O)n([H])c2=O)C([H])([H])[H])C([H])([H])C1([H])[H]	3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE	C10H15N2O7P		chebi:47973		pdbechem	2DT;	;formula	C10H15N2O7P
chebi:31711		chebi:75986		iopamidol		777.08530	N,N'-bis(1,3-dihydroxypropan-2-yl)-5-{[(2S)-2-hydroxypropanoyl]amino}-2,4,6-triiodobenzene-1,3-dicarboxamide	iopamidolum	C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I	XQZXYNRDCRIARQ-LURJTMIESA-N	iopamidol	L-5alpha-Hydroxypropionylamino-2,4,6-triiodoisophthalic acid di(1,3-dihydroxy-2-propylamide)	L-(+)-N,N'-Bis(2-hydroxy-1-hydroxymethylethyl)-2,4,6-triiodo-5-lactamide isophthalamide	C17H22I3N3O8	InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1	(S)-N,N'-bis(2-Hydroxy-1-(hydroxymethyl)ethyl)-2,4,6-triiodo-5-lactamidoisophthalamide		chebi:38800		wikipedia	Iopamidol;	;cas	60166-93-0;	;lincs	LSM-5833;	;kegg	D01797;	;formula	C17H22I3N3O8;	;beilstein	6250226;	;pmid	23359781	24060817	23608563	23518934	24570337	15206581	24091357;	;reaxys	6250226
chebi:121115				5-[(4-fluorophenyl)methylsulfonylmethyl]-N-(2-oxolanylmethyl)-2-furancarboxamide		C18H20FNO5S	DMOZHKAXMRNTJJ-UHFFFAOYSA-N	C1CC(OC1)CNC(=O)C2=CC=C(O2)CS(=O)(=O)CC3=CC=C(C=C3)F	381.420	InChI=1S/C18H20FNO5S/c19-14-5-3-13(4-6-14)11-26(22,23)12-16-7-8-17(25-16)18(21)20-10-15-2-1-9-24-15/h3-8,15H,1-2,9-12H2,(H,20,21)				lincs	LSM-32558;	;formula	C18H20FNO5S
chebi:101455				N-[(1S,3R,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		AJGJMULVCJFZBU-GJPOJPNFSA-N	506.591	C29H34N2O6	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)N5CCC6=CC=CC=C6C5	InChI=1S/C29H34N2O6/c32-17-26-28-24(14-22(36-26)15-27(33)31-10-7-18-3-1-2-4-20(18)16-31)23-13-21(5-6-25(23)37-28)30-29(34)19-8-11-35-12-9-19/h1-6,13,19,22,24,26,28,32H,7-12,14-17H2,(H,30,34)/t22-,24-,26+,28+/m1/s1				lincs	LSM-12818;	;formula	C29H34N2O6
chebi:73967				2,2,4-trihydroxybutanoic acid		2,2,4-trihydroxybutanoic acid	InChI=1S/C4H8O5/c5-2-1-4(8,9)3(6)7/h5,8-9H,1-2H2,(H,6,7)	136.10330	OCCC(O)(O)C(O)=O	C4H8O5	IASCKZVQSNCRPV-UHFFFAOYSA-N	2,2,4-trihydroxybutyric acid		chebi:24684		formula	C4H8O5
chebi:96094				4-[(4S,5S)-5-[[[cyclobutyl(oxo)methyl]-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		SWUCWXMCDNCWDY-CUVVAGTFSA-N	C29H39N3O6S	InChI=1S/C29H39N3O6S/c1-19-16-32(20(2)18-33)39(36,37)27-14-13-24(21-9-11-23(12-10-21)28(34)30(3)4)15-25(27)38-26(19)17-31(5)29(35)22-7-6-8-22/h9-15,19-20,22,26,33H,6-8,16-18H2,1-5H3/t19-,20-,26+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@@H]1CN(C)C(=O)C4CCC4)[C@@H](C)CO	557.704		chebi:22702		lincs	LSM-7473;	;formula	C29H39N3O6S
chebi:37068				pyrimidine ribonucleoside 5'-tetraphosphate		pyrimidine ribonucleoside 5'-tetraphosphates		chebi:37077		formula	
chebi:78044				1-oleoyl-2-acetyl-sn-glycero-3-phosphocholine		PC(18:1(9Z)/2:0)	C28H54NO8P	1-(9Z)-octadecenoyl-2-acetyl-sn-glycero-3-phosphocholine	563.70400	WHHNGIKQIRHPSY-ZYRNGQCSSA-N	1-(9Z-octadecenoyl)-2-acetyl-sn-glycero-3-phosphocholine	1-O-(9Z)-octadecenoyl-2-O-acetyl-sn-glycero-3-phosphocholine	(2R)-2-acetoxy-3-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O	InChI=1S/C28H54NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)34-24-27(37-26(2)30)25-36-38(32,33)35-23-22-29(3,4)5/h13-14,27H,6-12,15-25H2,1-5H3/b14-13-/t27-/m1/s1	PC(18:1/2:0)		chebi:78421		pmid	8119970;	;formula	C28H54NO8P;	;lipid_maps_instance	LMGP01010900
chebi:67202				N,N'-(p-xylylidene)bis(aminoguanidine) dihydrochloride		1,1'-(p-Phenylenebis(methylidynenitrilo))diguanidine dihydrochloride	InChI=1S/C10H14N8.2ClH/c11-9(12)17-15-5-7-1-2-8(4-3-7)6-16-18-10(13)14;;/h1-6H,(H4,11,12,17)(H4,13,14,18);2*1H	319.19400	Cl.Cl.[H]C(=NN=C(N)N)c1ccc(cc1)C([H])=NN=C(N)N	C10H16Cl2N8	CWHXFFQCOLGJFG-UHFFFAOYSA-N	N,N-(p-Xylylidene)bisaminoguanidine dihydrochloride	N'',N'''''-(1,4-phenylenedimethylylidene)dicarbonohydrazonic diamide dihydrochloride				cas	7044-24-8;	;formula	C10H16Cl2N8
chebi:47766		chebi:44886	chebi:47765		(R)-1,2-distearoylphosphatidylethanolamine		748.06548	1,2-dioctadecanoyl-sn-glycero-3-phosphoethanolamine	InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC	1,2-Distearoyl-sn-glycero-3-phosphoethanolamine	Distearoyl phosphatidylethanolamine	LVNGJLRDBYCPGB-LDLOPFEMSA-N	(R)-1-((((2-Aminoethoxy)hydroxyphosphinyl)oxy)methyl)ethane-1,2-diyl distearate	(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propane-1,2-diyl dioctadecanoate	C41H82NO8P	DI-STEAROYL-3-SN-PHOSPHATIDYLETHANOLAMINE		chebi:47764		cas	1069-79-0;	;pdbechem	PEH;	;formula	748.06548	C41H82NO8P;	;lipid_maps_instance	LMGP02010097;	;beilstein	1730641;	;reaxys	1730641;	;pmid	18604658	15450304	16233428	19534457	18573626	19281828	21397464
chebi:52094				peroxy acid		peracids	peracid	peroxy acids	CHO3R				formula	CHO3R
chebi:32558				D-lysinium(2+)		D-lysinium(2+)	InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m1/s1	[NH3+]CCCC[C@@H]([NH3+])C(O)=O	D-lysinediium	C6H16N2O2	D-lysine dication	148.20352	(1R)-1-carboxypentane-1,5-diaminium	KDXKERNSBIXSRK-RXMQYKEDSA-P		chebi:32565		formula	C6H16N2O2
chebi:38651				(R)-2,3-dimethylbutyric acid		C6H12O2	InChI=1S/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/t5-/m1/s1	CC(C)[C@@H](C)C(O)=O	116.15828	XFOASZQZPWEJAA-RXMQYKEDSA-N	(2R)-2,3-dimethylbutanoic acid		chebi:38650		beilstein	1720651;	;formula	C6H12O2
chebi:123655				N-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		IDICBOGPMQOFGC-GMKFGHRTSA-N	C35H44N4O6	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4	InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26-,32-/m0/s1	616.748		chebi:24995		lincs	LSM-35097;	;formula	C35H44N4O6
chebi:9568				Thiorphan		LJJKNPQAGWVLDQ-UHFFFAOYSA-N	253.319	C12H15NO3S	Thiorphan	InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)	OC(=O)CNC(=O)C(CS)Cc1ccccc1		chebi:51569		cas	76721-89-6;	;lincs	LSM-1652;	;kegg	C01619;	;formula	C12H15NO3S
chebi:15399		chebi:5	chebi:10759		(+)-carvone		(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one	(S)-(+)-p-mentha-6,8-dien-2-one	(S)-5-isopropenyl-2-methylcyclohex-2-en-1-one	(S)-2-methyl-5-(1-methylvinyl)cyclohex-2-en-1-one	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1	(S)-carvone	(4S)-p-mentha-1(6),8-dien-2-one	(S)-(+)-carvone	(S)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one	(+)-(4S)-carvone	C10H14O	d-carvone	CC(=C)[C@H]1CC=C(C)C(=O)C1	(+)-(S)-Carvone	Carvol	Carvone	(+)-Carvone	(5S)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one	d-(+)-carvone	150.21756	ULDHMXUKGWMISQ-VIFPVBQESA-N		chebi:38265		cas	2244-16-8;	;kegg	C11383;	;formula	C10H14O;	;gmelin	637294;	;beilstein	3588498	6767373	2042970;	;reaxys	2042970;	;knapsack	C00010891;	;pmid	11380545
chebi:76017				vortioxetine(1+)		4-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazin-1-ium	YQNWZWMKLDQSAC-UHFFFAOYSA-O	vortioxetine cation	InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3/p+1	C18H23N2S	Cc1ccc(Sc2ccccc2N2CC[NH2+]CC2)c(C)c1	299.45400				formula	C18H23N2S
chebi:83208				2-\{2-[(2,5-dimethylphenoxy)methyl]phenyl\}-2-methoxy-N-methylacetamide		PDPWCKVFIFAQIQ-UHFFFAOYSA-N	InChI=1S/C19H23NO3/c1-13-9-10-14(2)17(11-13)23-12-15-7-5-6-8-16(15)18(22-4)19(21)20-3/h5-11,18H,12H2,1-4H3,(H,20,21)	313.39080	C19H23NO3	CNC(=O)C(OC)c1ccccc1COc1cc(C)ccc1C	2-{2-[(2,5-dimethylphenoxy)methyl]phenyl}-2-methoxy-N-methylacetamide		chebi:35618	chebi:29347		formula	C19H23NO3
chebi:34721				Diphenolic acid		Diphenolic acid	InChI=1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)	CC(CCC(O)=O)(c1ccc(O)cc1)c1ccc(O)cc1	4,4-Bis(4-hydroxyphenyl)pentanoic acid	286.323	VKOUCJUTMGHNOR-UHFFFAOYSA-N	C17H18O4				cas	126-00-1;	;kegg	C14294;	;formula	C17H18O4
chebi:103400				1-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	C28H48N4O5	520.706	KNZOATPLJIEOET-FYBXHKAZSA-N	InChI=1S/C28H48N4O5/c1-19(2)29-28(35)31(8)17-26-20(3)16-32(21(4)18-33)27(34)24-15-23(30(6)7)12-13-25(24)37-22(5)11-9-10-14-36-26/h12-13,15,19-22,26,33H,9-11,14,16-18H2,1-8H3,(H,29,35)/t20-,21+,22+,26-/m1/s1		chebi:24995		lincs	LSM-14744;	;formula	C28H48N4O5
chebi:77268				pristanate		C19H37O2	PAHGJZDQXIOYTH-UHFFFAOYSA-M	297.49640	CC(C)CCCC(C)CCCC(C)CCCC(C)C([O-])=O	2,6,10,14-tetramethylpentadecanoate	InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)/p-1		chebi:67013	chebi:83976	chebi:57560		metacyc	PRISTANATE;	;formula	C19H37O2
chebi:81499				D-Allulose 6-phosphate		C6H13O9P	InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5-,6?/m1/s1	OCC1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	260.13580	BGWGXPAPYGQALX-JDJSBBGDSA-N				kegg	C18096;	;formula	C6H13O9P
chebi:107105				N'-[(3-nitro-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]cyclopropanecarbohydrazide		249.223	RSJOVZMDNZLCEG-UHFFFAOYSA-N	C11H11N3O4	InChI=1S/C11H11N3O4/c15-10-4-3-9(14(17)18)5-8(10)6-12-13-11(16)7-1-2-7/h3-7,12H,1-2H2,(H,13,16)	C1CC1C(=O)NNC=C2C=C(C=CC2=O)[N+](=O)[O-]				lincs	LSM-18459;	;formula	C11H11N3O4
chebi:15792		chebi:25130	chebi:14563	chebi:44151		malonate(2-)		malonate	malonic acid, ion(2-)	MALONATE ION	C3H2O4	102.04558	propanedioic acid, ion(2-)	propanedioate	malo	InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2	(-)OOC-CH2-COO(-)	OFOBLEOULBTSOW-UHFFFAOYSA-L	[O-]C(=O)CC([O-])=O		chebi:133291	chebi:28965		cas	156-80-9;	;pdbechem	MLI;	;kegg	C00383;	;gmelin	141932;	;formula	C3H2O4;	;beilstein	3904386;	;drugbank	DB02201;	;reaxys	3904386
chebi:114840				N-(4-fluorophenyl)-6-methyl-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide		315.386	InChI=1S/C18H22FN3O/c1-3-4-16-17-10-5-13(2)21(17)11-12-22(16)18(23)20-15-8-6-14(19)7-9-15/h5-10,16H,3-4,11-12H2,1-2H3,(H,20,23)	C18H22FN3O	ZHSHKOCEFHHTCH-UHFFFAOYSA-N	CCCC1C2=CC=C(N2CCN1C(=O)NC3=CC=C(C=C3)F)C				lincs	LSM-26302;	;formula	C18H22FN3O
chebi:87106				acid red 29		Fast fuchsin G	C.I. Acid Red 29, disodium salt	Fast fuchsine G	chromotrope 2R	Brasilan Fast fuchsine G	C.I. Acid Red 29	3-(phenylazo)chromotropic acid, disodium salt	disodium 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate	NSC 7829	InChI=1S/C16H12N2O8S2.2Na/c19-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)18-17-10-4-2-1-3-5-10;;/h1-8,19-20H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2	Chromotrope Red 2R	C.I. 16570	carmoisine 6R	468.36900	C16H10N2Na2O8S2	Acid Chromotrope 2R	Hispacid fuchsin G	Acilan chromotrope RR	GXEAXHYQKZAJGB-UHFFFAOYSA-L	[Na+].[Na+].Oc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O	Cromatrope 2R				cas	4197-07-3;	;pmid	25554962;	;formula	C16H10N2Na2O8S2;	;reaxys	7616654
chebi:80848				Anthopleurine		InChI=1S/C7H15NO4/c1-8(2,3)4-5(9)6(10)7(11)12/h5-6,9-10H,4H2,1-3H3/t5-,6+/m0/s1	177.19830	ZOPACRMLVDFSGJ-NTSWFWBYSA-N	C7H15NO4	C[N+](C)(C)C[C@H](O)[C@@H](O)C([O-])=O		chebi:24654		cas	56595-17-6;	;kegg	C16994;	;formula	C7H15NO4
chebi:57494				dTDP-4-dehydro-6-deoxy-L-mannose(2-)		544.29780	PSXWNITXWWECNY-WPTIAVDBSA-L	C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O	thymidine 5'-[3-(6-deoxy-L-lyxo-hexopyranosyl-4-ulose) diphosphate]	InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,12+,13+,15?/m0/s1	C16H22N2O15P2				formula	C16H22N2O15P2
chebi:39374				fluazuron		1-(4-chloro-3-((3-chloro-5-(trifluoromethyl)-2-pyridyl)oxy)phenyl)-3-(2,6-difluorobenzoyl)urea	N-[(4-chloro-3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)carbamoyl]-2,6-difluorobenzamide	C20H10Cl2F5N3O3	Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(Cl)c(Oc2ncc(cc2Cl)C(F)(F)F)c1	Fluazuron	YOWNVPAUWYHLQX-UHFFFAOYSA-N	InChI=1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32)	506.21000				cas	86811-58-7;	;formula	C20H10Cl2F5N3O3
chebi:3713				Cinnamoylcocaine		C19H23NO4	InChI=1S/C19H23NO4/c1-20-14-9-10-15(20)18(19(22)23-2)16(12-14)24-17(21)11-8-13-6-4-3-5-7-13/h3-8,11,14-16,18H,9-10,12H2,1-2H3/b11-8+/t14?,15?,16-,18+/m0/s1	329.391	COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)\\C=C\\c1ccccc1)N2C	MQIXMJWNEKUAOZ-OSINBPNZSA-N	Cinnamoylcocaine		chebi:36087		cas	521-67-5;	;kegg	C10852;	;knapsack	C00002284;	;formula	C19H23NO4
chebi:29987				glutamate(2-)		2-aminopentanedioate	145.11342	glutamic acid dianion	WHUUTDBJXJRKMK-UHFFFAOYSA-L	C5H7NO4	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2	NC(CCC([O-])=O)C([O-])=O	glutamate	glutamate(2-)		chebi:28965		beilstein	4134100;	;gmelin	327903;	;reaxys	4134100;	;formula	C5H7NO4
chebi:110632				N-[(5S,6R,9S)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H33F2N3O4/c1-16-12-31(13-19-10-20(27)6-9-23(19)28)17(2)15-35-24-11-21(29-18(3)32)7-8-22(24)26(33)30(4)14-25(16)34-5/h6-11,16-17,25H,12-15H2,1-5H3,(H,29,32)/t16-,17+,25-/m1/s1	BJYPLSOQEPUFOR-LEHBWIKQSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=C(C=CC(=C3)F)F	C26H33F2N3O4	489.556		chebi:24995		lincs	LSM-22077;	;formula	C26H33F2N3O4
chebi:2508				afzelechin-(4alpha->8)-afzelechin		O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)cc3)c2O[C@@H]1c1ccc(O)cc1	JESPWQGCCOLVKQ-AVFWISQGSA-N	546.52140	(2R,2'R,3S,3'S,4S)-2,2'-bis(4-hydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-[4,8'-bi-1-benzopyran]-3,3',5,5',7,7'-hexol	C30H26O10	InChI=1S/C30H26O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-21(36)25(30(18)40-28)26-24-20(35)9-17(33)10-23(24)39-29(27(26)38)14-3-7-16(32)8-4-14/h1-10,12,22,26-29,31-38H,11H2/t22-,26-,27-,28+,29+/m0/s1				cas	101339-37-1;	;kegg	C10209;	;knapsack	C00002906;	;reaxys	5788880;	;formula	C30H26O10
chebi:93235				2-[4-[3-[2-(trifluoromethyl)-9-thioxanthenylidene]propyl]-1-piperazinyl]ethanol		C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO	C23H25F3N2OS	NJMYODHXAKYRHW-UHFFFAOYSA-N	434.520	InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2				lincs	LSM-3573;	;formula	C23H25F3N2OS
chebi:6592				Lycofawcine		C[C@H]1C[C@@]23[C@@H]4CCCN2CCC[C@]3(O)[C@H](C[C@H]4OC(C)=O)[C@@H]1O	InChI=1S/C18H29NO4/c1-11-10-17-13-5-3-7-19(17)8-4-6-18(17,22)14(16(11)21)9-15(13)23-12(2)20/h11,13-16,21-22H,3-10H2,1-2H3/t11-,13+,14+,15+,16+,17-,18-/m0/s1	Lycofawcine	323.428	ZHMNKOPAHVBXQW-HCXPVWKYSA-N	C18H29NO4				cas	3175-90-4;	;kegg	C09878;	;knapsack	C00001945;	;formula	C18H29NO4
chebi:70063				Landomycin V		[H][C@@]1(CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1cccc2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1C[C@@H](O)[C@]([H])(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1	InChI=1S/C49H64O19/c1-19-12-25-14-28(51)42-43(40(25)27(50)13-19)46(57)26-8-7-9-33(41(26)47(42)58)65-37-17-31(54)49(24(6)63-37)68-39-18-34(45(56)22(4)61-39)66-35-11-10-32(20(2)59-35)64-36-16-30(53)48(23(5)62-36)67-38-15-29(52)44(55)21(3)60-38/h7-9,12-13,20-24,28-32,34-39,44-45,48-56H,10-11,14-18H2,1-6H3/t20-,21+,22+,23+,24+,28+,29+,30+,31+,32-,34+,35-,36-,37-,38-,39-,44+,45+,48+,49+/m0/s1	C49H64O19	KTUOLVACVREQCD-MFKQRHBXSA-N	957.02110				pmid	21188999;	;formula	C49H64O19
chebi:296881				3,4-dimethoxybenzoic acid		3,4-Dimethylprotocatechuic acid	Veratrylic acid	C9H10O4	InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)	DAUAQNGYDSHRET-UHFFFAOYSA-N	Veratric acid	3,4-Dimethoxybenzoic acid	Dimethylprotocatechuic acid	3,4-dimethoxybenzoic acid	182.17330	COc1ccc(cc1OC)C(O)=O	Veratrumenoic acid		chebi:22723		beilstein	518285;	;lincs	LSM-19990;	;hmdb	HMDB59763;	;formula	C9H10O4;	;gmelin	1007934;	;cas	93-07-2;	;reaxys	518285;	;pmid	23666007	25034806	3377143	22426778	8911701	23753470
chebi:71539				(8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-CoA		CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1069.98500	DJFXNRBQUUFIOS-DDQUOPDJSA-N	(8Z,11Z,14Z)-3-oxoeicosa-8,11,14-trienoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(8Z,11Z,14Z)-3-oxoicosa-8,11,14-trienoyl-coenzyme A	InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4-7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1	C41H66N7O18P3S	(8Z,11Z,14Z)-3-oxoeicosa-8,11,14-trienoyl-CoA		chebi:33184	chebi:51006	chebi:15489		formula	C41H66N7O18P3S
chebi:102660				LSM-14007		C1CCC(C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CCCC5)[C@@H]2N3C(=O)C6=CC=CC=C6)CO	487.591	InChI=1S/C29H33N3O4/c33-17-22-24-16-31-23(15-14-21(29(31)36)18-8-4-5-9-18)26(25(22)27(34)30-20-12-6-7-13-20)32(24)28(35)19-10-2-1-3-11-19/h1-3,8,10-11,14-15,20,22,24-26,33H,4-7,9,12-13,16-17H2,(H,30,34)/t22-,24-,25+,26+/m1/s1	MOGZBFKOCSCLHD-BPHNFWMXSA-N	C29H33N3O4		chebi:22702		lincs	LSM-14007;	;formula	C29H33N3O4
chebi:77054				N-\{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl\}-2-hydroxy-3,5-diiodobenzamide		N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide	Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O	InChI=1S/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)	663.07400	JMPFSEBWVLAJKM-UHFFFAOYSA-N	C22H14Cl2I2N2O2		chebi:18379	chebi:29347		lincs	LSM-4989;	;formula	C22H14Cl2I2N2O2
chebi:92567				5-fluoro-2-phenyl-1,2-benzothiazol-3-one		InChI=1S/C13H8FNOS/c14-9-6-7-12-11(8-9)13(16)15(17-12)10-4-2-1-3-5-10/h1-8H	C1=CC=C(C=C1)N2C(=O)C3=C(S2)C=CC(=C3)F	245.274	C13H8FNOS	ZTQXZKHEMCRFEP-UHFFFAOYSA-N				lincs	LSM-2710;	;formula	C13H8FNOS
chebi:121674				N-(2-fluorophenyl)-4-methoxy-2,5-dimethylbenzenesulfonamide		YETZNPBVZWTHHB-UHFFFAOYSA-N	309.357	CC1=CC(=C(C=C1S(=O)(=O)NC2=CC=CC=C2F)C)OC	InChI=1S/C15H16FNO3S/c1-10-9-15(11(2)8-14(10)20-3)21(18,19)17-13-7-5-4-6-12(13)16/h4-9,17H,1-3H3	C15H16FNO3S		chebi:35358		lincs	LSM-33117;	;formula	C15H16FNO3S
chebi:69276				aphidicolin-17-monoacetate		C22H36O5	GAPINCSXTLCIPV-BORIEPGUSA-N	380.51820	[H][C@@]12CC[C@@]3([H])[C@](C)(CO)[C@H](O)CC[C@]3(C)[C@]11CC[C@](O)(COC(C)=O)[C@]([H])(C2)C1	[(2S,5R,6R,7R,10S,12R,13S)-5,13-Dihydroxy-6-(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.0[1,10].0[2,7]]hexadec-13-yl]methyl acetate	InChI=1S/C22H36O5/c1-14(24)27-13-22(26)9-8-21-11-16(22)10-15(21)4-5-17-19(2,12-23)18(25)6-7-20(17,21)3/h15-18,23,25-26H,4-13H2,1-3H3/t15-,16+,17-,18+,19-,20-,21-,22-/m0/s1				chemidplus	0051103572;	;formula	C22H36O5;	;pmid	21812410
chebi:16941		chebi:12790	chebi:23270	chebi:10459		cis-1,2-dihydroxy-1,2-dihydrodibenzothiophene		218.27260	InChI=1S/C12H10O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,8,12-14H/t8-,12-/m0/s1	cis-1,2-dihydroxy-1,2-dihydrodibenzothiophene	O[C@H]1C=Cc2sc3ccccc3c2[C@H]1O	rel-(1R,2S)-1,2-dihydrodibenzo[b,d]thiophene-1,2-diol	cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene	OOOXLVUNFHBSNL-UFBFGSQYSA-N	C12H10O2S				um-bbd_compid	c0133;	;kegg	C06721;	;formula	C12H10O2S
chebi:98936				(2R,3R,4S)-1-[1,3-benzodioxol-5-yl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		C19H16N2O4	C1OC2=C(O1)C=C(C=C2)C(=O)N3[C@@H]([C@@H]([C@@H]3C#N)C4=CC=CC=C4)CO	InChI=1S/C19H16N2O4/c20-9-14-18(12-4-2-1-3-5-12)15(10-22)21(14)19(23)13-6-7-16-17(8-13)25-11-24-16/h1-8,14-15,18,22H,10-11H2/t14-,15+,18+/m0/s1	336.342	NUSFKYNBTAYYBW-HDMKZQKVSA-N				lincs	LSM-10315;	;formula	C19H16N2O4
chebi:85137				(9E)-12-(phosphonooxy)octadecenoate(3-)		C18H32O6P	12-phosphonooxy-(9E)-octadecenoate	(9E)-12-(phosphonatooxy)octadec-9-enoate	InChI=1S/C18H35O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H2,21,22,23)/p-3/b12-9+	CCCCCCC(C\\C=C\\CCCCCCCC([O-])=O)OP([O-])([O-])=O	375.41850	UJCSYVRPPFDKQR-FMIVXFBMSA-K		chebi:35757		formula	C18H32O6P
chebi:87263				estra-1,5(10)-diene-3,4,17-trione		REMSDZFYMQQJFD-QDTBLXIISA-N	3,4-estronequinone	3,4-estrogen o-quinone	1,5(10)estradiene-3,14,17-trione	C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(=O)C4=O)[C@@H]1CCC2=O	3,4-estrone ortho-quinone	3,4-estrone o-quinone	3,4-estrone quinone	estrone-3,4-quinone	C18H20O3	InChI=1S/C18H20O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1	estra-1,5(10)-diene-3,4,17-trione	284.34960		chebi:19168	chebi:20156	chebi:25622		cas	40551-34-6;	;hmdb	HMDB12942;	;pmid	8155821	8616833	15032505	18547067	9705753	17582759	7841338	9343364;	;formula	C18H20O3;	;reaxys	7302284
chebi:16205		chebi:11428	chebi:19321	chebi:41216	chebi:13910	chebi:3114		biphenyl-2,3-diol		3-Phenylcatechol	InChI=1S/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H	(1,1'-biphenyl)-2,3-diol	BIPHENYL-2,3-DIOL	YKOQAAJBYBTSBS-UHFFFAOYSA-N	biphenyl-2,3-diol	Biphenyl-2,3-diol	2,3-biphenyldiol	C12H10O2	2,3-Dihydroxybiphenyl	186.207	[1,1'-biphenyl]-2,3-diol	C=1(C=CC=CC1)C=2C(=C(C=CC2)O)O				pmid	9951522;	;cas	1133-63-7;	;pdbechem	BPY;	;kegg	C02526;	;formula	C12H10O2;	;beilstein	1869593;	;drugbank	DB02923;	;metacyc	BIPHENYL-23-DIOL;	;reaxys	1869593
chebi:65985				guangsangon N		(2S)-2-{5-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-7-hydroxy-2,3-dihydro-4H-chromen-4-one	CC1=C[C@H]([C@@H]([C@H](C1)c1ccc(O)cc1O)C(=O)c1ccc(O)cc1O)c1cc([C@@H]2CC(=O)c3ccc(O)cc3O2)c(O)cc1O	InChI=1S/C35H30O10/c1-16-8-24(20-5-2-17(36)10-27(20)39)34(35(44)22-7-4-18(37)11-28(22)40)25(9-16)23-13-26(30(42)14-29(23)41)33-15-31(43)21-6-3-19(38)12-32(21)45-33/h2-7,9-14,24-25,33-34,36-42H,8,15H2,1H3/t24-,25+,33+,34-/m1/s1	610.60670	MCJGDQGGKNEZHE-VVSMDZRYSA-N	C35H30O10		chebi:76224	chebi:38739		reaxys	9891037;	;formula	C35H30O10;	;pmid	15467233
chebi:67023				N-(2-hydroxydocosanoyl)sphinganine		N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxydocosanamide	Cer(d18:0/22:0(2OH))	C40H81NO4	NNLQQNODNROHPW-BFNXHEPRSA-N	N-(2-hydroxydocosanoyl)dihydrosphingosine	N-(2-hydroxydocosanoyl)dihydroceramide	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC	N-(2-hydroxydocosanoyl)-sphinganine	640.07540	InChI=1S/C40H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-39(44)40(45)41-37(36-42)38(43)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h37-39,42-44H,3-36H2,1-2H3,(H,41,45)/t37-,38+,39?/m0/s1	DHC-B' 18:0/22:0		chebi:83247		formula	C40H81NO4;	;lipid_maps_instance	LMSP02020032
chebi:123459				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]acetamide		VEDLKNWKQGCWOE-FHWLQOOXSA-N	389.489	InChI=1S/C21H31N3O4/c1-13(2)22-21(27)24-18-8-7-17(28-19(18)12-25)11-20(26)23-16-9-14-5-3-4-6-15(14)10-16/h3-6,13,16-19,25H,7-12H2,1-2H3,(H,23,26)(H2,22,24,27)/t17-,18-,19-/m0/s1	CC(C)NC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CC(=O)NC2CC3=CC=CC=C3C2	C21H31N3O4				lincs	LSM-34901;	;formula	C21H31N3O4
chebi:95718				N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[2-(3-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		501.597	UDDMVFRUSJXUEW-DNVFCKCGSA-N	InChI=1S/C25H31N3O6S/c1-18-14-28(19(2)16-29)35(31,32)24-10-9-20(7-8-21-6-5-11-26-13-21)12-22(24)34-23(18)15-27(3)25(30)17-33-4/h5-6,9-13,18-19,23,29H,14-17H2,1-4H3/t18-,19-,23-/m1/s1	C25H31N3O6S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO		chebi:35618		lincs	LSM-7097;	;formula	C25H31N3O6S
chebi:122223				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		C1C[C@H]([C@@H](O[C@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	C23H28N2O7S	476.545	PWRMKQUARCEQEU-KNKQGSTJSA-N	InChI=1S/C23H28N2O7S/c26-13-22-19(25-23(27)17-6-9-20-21(12-17)31-15-30-20)8-7-18(32-22)10-11-24-33(28,29)14-16-4-2-1-3-5-16/h1-6,9,12,18-19,22,24,26H,7-8,10-11,13-15H2,(H,25,27)/t18-,19-,22+/m1/s1				lincs	LSM-33666;	;formula	C23H28N2O7S
chebi:123435				N-[1-(2-methylpropyl)-3-pyrazolo[3,4-b]quinolinyl]benzenesulfonamide		C20H20N4O2S	BVSPYKBPVONFLP-UHFFFAOYSA-N	InChI=1S/C20H20N4O2S/c1-14(2)13-24-20-17(12-15-8-6-7-11-18(15)21-20)19(22-24)23-27(25,26)16-9-4-3-5-10-16/h3-12,14H,13H2,1-2H3,(H,22,23)	380.465	CC(C)CN1C2=NC3=CC=CC=C3C=C2C(=N1)NS(=O)(=O)C4=CC=CC=C4				lincs	LSM-34877;	;formula	C20H20N4O2S
chebi:103224				[(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone		CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC=C4OC)C(=O)N5CCN(CC5)C	XPPDMEIYHITZLE-KWAZPYRMSA-N	576.752	InChI=1S/C32H40N4O4S/c1-32(2,3)41(39)36-21-24-20-26(31(38)35-16-14-34(4)15-17-35)33-30(29(24)27(36)13-18-37)23-10-8-9-22(19-23)25-11-6-7-12-28(25)40-5/h6-12,19-20,27,37H,13-18,21H2,1-5H3/t27-,41-/m1/s1	C32H40N4O4S				lincs	LSM-14568;	;formula	C32H40N4O4S
chebi:119385				LSM-30834		CPEICJXEUQBQMC-SYZUXVNWSA-N	InChI=1S/C30H33N3O5S/c1-21-17-33(22(2)19-34)30(35)28-11-7-6-10-27(28)26-9-5-4-8-24(26)20-38-29(21)18-32(3)39(36,37)25-14-12-23(16-31)13-15-25/h4-15,21-22,29,34H,17-20H2,1-3H3/t21-,22-,29-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C#N)[C@@H](C)CO	C30H33N3O5S	547.667		chebi:35358		lincs	LSM-30834;	;formula	C30H33N3O5S
chebi:91512				LSM-1290		315.364	YMNCVRSYJBNGLD-UHFFFAOYSA-N	InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3	C18H21NO4	COC1=CC23CCCN2CCC4=CC5=C(C=C4C3C1O)OCO5				lincs	LSM-1290;	;formula	C18H21NO4
chebi:89229				DG(18:1(9Z)/16:1(9Z)/0:0)		DG(18:1n9/16:1n7)	(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropyl (9Z)-octadec-9-enoate	1-Oleoyl-2-palmitoleoyl-sn-glycerol	DAG(34:2)	Diglyceride	Diacylglycerol	Diacylglycerol(18:1n9/16:1n7)	DAG(18:1w9/16:1w7)	DG(34:2)	Diacylglycerol(18:1/16:1)	DG(18:1/16:1)	592.934	O(C[C@](CO)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])C(CCCCCCC/C=C\\CCCCCCCC)=O	DG(18:1w9/16:1w7)	DAG(18:1n9/16:1n7)	Diacylglycerol(34:2)	InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,35,38H,3-13,15,19-34H2,1-2H3/b16-14-,18-17-/t35-/m0/s1	C37H68O5	PFIBPRNWUYNCLJ-DATDAJMQSA-N	Diacylglycerol(18:1w9/16:1w7)	DAG(18:1/16:1)		chebi:18035		hmdb	HMDB07215;	;pmid	20671299;	;formula	C37H68O5
chebi:57334				2-hydroxyphytanoyl-CoA(4-)		2-hydroxyphytanoyl-CoA	2-hydroxy-3,7,11,15-tetramethylhexadecanoyl-CoA(4-)	2-hydroxyphytanoyl-coenzyme A(4-)	InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/t26?,27?,28?,29-,32?,33-,34-,35+,39-/m1/s1	CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	1074.01700	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-3,7,11,15-tetramethylhexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	C41H70N7O18P3S	WNVFJMYPVBOLKV-YLNUKALLSA-J	2-hydroxy-3,7,11,15-tetramethylhexadecanoyl-coenzyme A(4-)	alpha-hydroxyphytanoyl-CoA(4-)		chebi:68458		formula	C41H70N7O18P3S
chebi:83266				tebufloquin		LWLJEQHTPVPKSJ-UHFFFAOYSA-N	CC(=O)Oc1c(C)c(C)nc2c(F)cc(cc12)C(C)(C)C	C17H20FNO2	InChI=1S/C17H20FNO2/c1-9-10(2)19-15-13(16(9)21-11(3)20)7-12(8-14(15)18)17(4,5)6/h7-8H,1-6H3	6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl acetate	289.34460		chebi:47622		cas	376645-78-2;	;pesticides	tebufloquin;	;reaxys	11342129;	;formula	C17H20FNO2
chebi:35735		chebi:23691	chebi:13210	chebi:6976		dicarboxylic acid monoamide		dicarboxylic acid monoamides	dicarboxylic acid monoamide		chebi:23690		
chebi:116729				N-(4-fluorophenyl)-4-(2-oxolanylmethylsulfamoyl)benzamide		NXRCPBCWHVVKGP-UHFFFAOYSA-N	C1CC(OC1)CNS(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)F	378.420	C18H19FN2O4S	InChI=1S/C18H19FN2O4S/c19-14-5-7-15(8-6-14)21-18(22)13-3-9-17(10-4-13)26(23,24)20-12-16-2-1-11-25-16/h3-10,16,20H,1-2,11-12H2,(H,21,22)		chebi:22702		lincs	LSM-28182;	;formula	C18H19FN2O4S
chebi:37965		chebi:37964	chebi:26450		2H-pyran-2-one		InChI=1S/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H	C5H4O2	coumalin	2-oxo-2H-pyran	alpha-pyrone	5-hydroxy-2,4-pentadienoic acid delta-lactone	pyran-2-one	96.08406	2-pyrone	ZPSJGADGUYYRKE-UHFFFAOYSA-N	O=c1cccco1	2-pyranone	2H-pyran-2-one		chebi:75885		beilstein	1511;	;cas	504-31-4;	;formula	96.08406	C5H4O2
chebi:98556				N-[(5S,6S,9R)-8-benzoyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide		537.648	ZEGIYGLHXRHVDM-FYQCMVGJSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4	C30H39N3O6	InChI=1S/C30H39N3O6/c1-20-17-33(29(35)23-8-6-5-7-9-23)21(2)19-39-26-16-24(31-28(34)22-12-14-38-15-13-22)10-11-25(26)30(36)32(3)18-27(20)37-4/h5-11,16,20-22,27H,12-15,17-19H2,1-4H3,(H,31,34)/t20-,21+,27+/m0/s1		chebi:24995		lincs	LSM-9935;	;formula	C30H39N3O6
chebi:99491				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-6-oxo-N-(2-pyridin-4-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C27H30N4O4/c1-35-23-7-3-2-5-19(23)15-31-25-20(16-30-22(25)6-4-8-24(30)33)21(17-32)26(31)27(34)29-14-11-18-9-12-28-13-10-18/h2-10,12-13,20-21,25-26,32H,11,14-17H2,1H3,(H,29,34)/t20-,21-,25+,26-/m1/s1	C27H30N4O4	474.553	COC1=CC=CC=C1CN2[C@H]3[C@H](CN4C3=CC=CC4=O)[C@H]([C@@H]2C(=O)NCCC5=CC=NC=C5)CO	SNUVNVMLNYTLKH-YTFNCPKPSA-N		chebi:22475		lincs	LSM-10870;	;formula	C27H30N4O4
chebi:75497				5-O-sinapoylquinic acid		C18H22O10	COc1cc(cc(OC)c1O)\\C=C\\C(=O)O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O	DTJWTKVKHOJHJK-RVBNATNPSA-N	InChI=1S/C18H22O10/c1-26-11-5-9(6-12(27-2)16(11)22)3-4-14(20)28-13-8-18(25,17(23)24)7-10(19)15(13)21/h3-6,10,13,15,19,21-22,25H,7-8H2,1-2H3,(H,23,24)/b4-3+/t10-,13-,15-,18+/m1/s1	398.36130	(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid		chebi:36087	chebi:36123		formula	C18H22O10
chebi:84994				3-(methylthio)acryloyl-CoA(4-)		863.64400	C25H36N7O17P3S2	CS\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-(methylthio)acryloyl-CoA	InChI=1S/C25H40N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h5,8,12-14,18-20,24,35-36H,4,6-7,9-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/b8-5+/t14-,18-,19-,20+,24-/m1/s1	methylthioacryloyl-CoA	ZGBNNHAIMKRDOC-CABWFRLRSA-J		chebi:58342		metacyc	CPD-13547;	;formula	C25H36N7O17P3S2;	;pmid	23704947
chebi:115929				2,2,2-trifluoro-N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C20H30F3N3O5S	InChI=1S/C20H30F3N3O5S/c1-13-9-25(3)14(2)11-31-17-7-6-15(24-32(28,29)12-20(21,22)23)8-16(17)19(27)26(4)10-18(13)30-5/h6-8,13-14,18,24H,9-12H2,1-5H3/t13-,14+,18-/m1/s1	NAKUAOPJLXDQOX-QWQRMKEZSA-N	481.531	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-27386;	;formula	C20H30F3N3O5S
chebi:81744				Siduron		232.32140	C14H20N2O	InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17)	JXVIIQLNUPXOII-UHFFFAOYSA-N	CC1CCCCC1NC(=O)Nc1ccccc1				cas	1982-49-6;	;kegg	C18435;	;formula	C14H20N2O
chebi:79134				oscr#10		InChI=1S/C15H28O6/c1-11-12(16)10-13(17)15(21-11)20-9-7-5-3-2-4-6-8-14(18)19/h11-13,15-17H,2-10H2,1H3,(H,18,19)/t11-,12+,13+,15+/m0/s1	C15H28O6	WGGIJTBDSYSSPD-KYEXWDHISA-N	C[C@@H]1O[C@@H](OCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O	304.37920	9-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]nonanoic acid	9-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-nonanoic acid		chebi:25384		cas	1355681-22-9;	;smid	oscr%2310;	;pmid	22239548	22503501;	;formula	C15H28O6;	;reaxys	22233398
chebi:115105				1-[[2-(1H-benzimidazol-2-ylthio)-1-oxoethyl]amino]-3-ethylthiourea		InChI=1S/C12H15N5OS2/c1-2-13-11(19)17-16-10(18)7-20-12-14-8-5-3-4-6-9(8)15-12/h3-6H,2,7H2,1H3,(H,14,15)(H,16,18)(H2,13,17,19)	309.413	CCNC(=S)NNC(=O)CSC1=NC2=CC=CC=C2N1	C12H15N5OS2	TUEDXKYOMFHLPF-UHFFFAOYSA-N				lincs	LSM-26566;	;formula	C12H15N5OS2
chebi:82325				Disperse Blue 1		JSFUMBWFPQSADC-UHFFFAOYSA-N	InChI=1S/C14H12N4O2/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4H,15-18H2	Nc1ccc(N)c2C(=O)c3c(N)ccc(N)c3C(=O)c12	1,4,5,8-Tetraamino-9,10-anthracenedione	C14H12N4O2	268.27070		chebi:22580		cas	2475-45-8;	;kegg	C19236;	;formula	C14H12N4O2
chebi:69409				nygerone B		C19H16N2O2	CIDPXFDZWQRYLZ-UHFFFAOYSA-N	InChI=1S/C19H16N2O2/c20-19(23)17-13-21(15-9-5-2-6-10-15)16(12-18(17)22)11-14-7-3-1-4-8-14/h1-10,12-13H,11H2,(H2,20,23)	6-benzyl-4-oxo-1-phenyl-1,4-dihydropyridine-3-carboxamide	C=1C=C(C=CC1)CC2=CC(C(C(=O)N)=CN2C3=CC=CC=C3)=O	304.343		chebi:29347		pmid	21854017;	;formula	C19H16N2O2;	;reaxys	19781448
chebi:121462				4-hydroxy-N-[[2-oxo-1-(3-oxo-1H-isobenzofuran-1-yl)-3-indolylidene]amino]benzamide		VWFRUAHSIGSBAH-UHFFFAOYSA-N	413.383	C1=CC=C2C(=C1)C(OC2=O)N3C4=CC=CC=C4C(=NNC(=O)C5=CC=C(C=C5)O)C3=O	InChI=1S/C23H15N3O5/c27-14-11-9-13(10-12-14)20(28)25-24-19-17-7-3-4-8-18(17)26(21(19)29)22-15-5-1-2-6-16(15)23(30)31-22/h1-12,22,27H,(H,25,28)	C23H15N3O5				lincs	LSM-32905;	;formula	C23H15N3O5
chebi:92772				[1-[3-(4-chlorophenoxy)propyl]-4-piperidinyl]-diphenylmethanol		C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)CCCOC4=CC=C(C=C4)Cl	InChI=1S/C27H30ClNO2/c28-25-12-14-26(15-13-25)31-21-7-18-29-19-16-24(17-20-29)27(30,22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-15,24,30H,7,16-21H2	ZNPOXTWCYGKAHQ-UHFFFAOYSA-N	C27H30ClNO2	435.987				lincs	LSM-2972;	;formula	C27H30ClNO2
chebi:94080				2-[4-(1,3-benzothiazol-2-yl)-2-bromo-6-methoxyphenoxy]acetic acid		VKGGBLHFFRIHKZ-UHFFFAOYSA-N	InChI=1S/C16H12BrNO4S/c1-21-12-7-9(6-10(17)15(12)22-8-14(19)20)16-18-11-4-2-3-5-13(11)23-16/h2-7H,8H2,1H3,(H,19,20)	394.241	C16H12BrNO4S	COC1=C(C(=CC(=C1)C2=NC3=CC=CC=C3S2)Br)OCC(=O)O		chebi:25384		lincs	LSM-4686;	;formula	C16H12BrNO4S
chebi:80012				Ro 18-5364		InChI=1S/C22H25N3O3S/c1-12-17(23-8-7-18(12)28-6)11-29(27)20-24-15-9-13-14(10-16(15)25-20)22(4,5)19(26)21(13,2)3/h7-10H,11H2,1-6H3,(H,24,25)	COc1ccnc(CS(=O)c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)C4(C)C)c1C	411.51700	C22H25N3O3S	YBCJDBBYBFMVEG-UHFFFAOYSA-N				cas	101387-98-8;	;kegg	C15665;	;formula	C22H25N3O3S
chebi:99962				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-1-methyl-4-imidazolesulfonamide		ADNYLXRIKBBTKJ-AABGKKOBSA-N	CN1C=C(N=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)N3CCN(CC3)C4=CC=CC=C4	475.563	InChI=1S/C22H29N5O5S/c1-25-14-21(23-16-25)33(30,31)24-19-8-7-18(32-20(19)15-28)13-22(29)27-11-9-26(10-12-27)17-5-3-2-4-6-17/h2-8,14,16,18-20,24,28H,9-13,15H2,1H3/t18-,19+,20+/m1/s1	C22H29N5O5S				lincs	LSM-11341;	;formula	C22H29N5O5S
chebi:95332				1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]-2-propanol		650.887	C36H62N2O8	QBTVIXAPCFNMDR-UHFFFAOYSA-N	InChI=1S/2C18H31NO4/c2*1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h2*5-8,14-15,17,19-20H,9-13H2,1-4H3	CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O.CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O		chebi:59859		lincs	LSM-6698;	;formula	C36H62N2O8
chebi:16482		chebi:44619	chebi:14638	chebi:25469	chebi:7472		naphthalene		NAPHTHALENE	C10H8	naphtaline	UFWIBTONFRDIAS-UHFFFAOYSA-N	Naphthalin	128.17052	Naphthalen	naftaleno	Naphthalene	c1ccc2ccccc2c1	naphtalene	naftalina	InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H	naphthalene				wikipedia	Naphthalene;	;um-bbd_compid	c0333;	;pdbechem	NPY;	;kegg	C00829;	;formula	C10H8;	;beilstein	1421310;	;metacyc	NAPHTHALENE;	;knapsack	C00001259;	;pmid	16699520	26875834	27439360	26895256	17850896	11202734	16220979	10814889;	;cas	91-20-3;	;hmdb	HMDB29751;	;gmelin	3347;	;reaxys	1421310
chebi:129863				1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea		C33H37N5O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC=NC=C5)[C@@H](C)CO	VJMXJNGUWGEFKS-IKBQMQIHSA-N	567.679	InChI=1S/C33H37N5O4/c1-22-18-38(23(2)21-39)32(40)28-17-26(35-33(41)36-29-10-6-8-25-7-4-5-9-27(25)29)11-12-30(28)42-31(22)20-37(3)19-24-13-15-34-16-14-24/h4-17,22-23,31,39H,18-21H2,1-3H3,(H2,35,36,41)/t22-,23+,31-/m1/s1				lincs	LSM-41414;	;formula	C33H37N5O4
chebi:62122				3-O-[(2S,4S)-2,4-dimethyldocosanoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose		YNPYFRSVOSNSOA-KVIUZPNGSA-N	InChI=1S/C52H98O16S/c1-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(3)36-40(4)50(59)66-47-45(57)42(38-54)64-52(67-51-48(68-69(60,61)62)46(58)44(56)41(37-53)63-51)49(47)65-43(55)35-33-31-29-27-25-22-18-16-14-12-10-8-6-2/h39-42,44-49,51-54,56-58H,5-38H2,1-4H3,(H,60,61,62)/t39-,40-,41+,42+,44+,45+,46-,47-,48+,49+,51+,52+/m0/s1	CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC	3-O-[(2S,4S)-2,4-dimethyldocosanoyl]-2-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside	C52H98O16S	1011.39000		chebi:26829		pmid	19454700;	;formula	C52H98O16S
chebi:99704				2-[(3R,6aS,8S,10aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		C31H34N2O6	InChI=1S/C31H34N2O6/c34-25-17-33(16-21-6-13-28-29(14-21)38-20-37-28)27-12-11-26(39-30(27)19-36-18-25)15-31(35)32-24-9-7-23(8-10-24)22-4-2-1-3-5-22/h1-10,13-14,25-27,30,34H,11-12,15-20H2,(H,32,35)/t25-,26+,27+,30-/m1/s1	OJBHRHOQEWVARJ-HOSLJWMQSA-N	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC4=C(C=C3)OCO4)O)O[C@@H]1CC(=O)NC5=CC=C(C=C5)C6=CC=CC=C6	530.613				lincs	LSM-11083;	;formula	C31H34N2O6
chebi:51828				ATTO 610-7		C40H57ClN6O7S	InChI=1S/C40H56N6O3S.ClHO4/c1-40(2)31-24-30(45(3)4)17-16-27(31)22-29-23-28-12-10-20-46(34(28)25-32(29)40)21-11-15-37(48)42-19-9-5-8-18-41-36(47)14-7-6-13-35-38-33(26-50-35)43-39(49)44-38;2-1(3,4)5/h16-17,22-25,33,35,38H,5-15,18-21,26H2,1-4H3,(H3-,41,42,43,44,47,48,49);(H,2,3,4,5)	ATTO 610 biotin derivative	9-(dimethylamino)-11,11-dimethyl-1-{4-oxo-4-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]butyl}-2,3,4,11-tetrahydronaphtho[2,3-g]quinolinium perchlorate	801.43552	[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)NCCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)=c4cc3C(C)(C)c2c1	NASQJISZQAKPTC-UHFFFAOYSA-N				formula	C40H57ClN6O7S
chebi:119773				4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide		VQEGHBUQNBKNNQ-UHFFFAOYSA-N	C1C(OC2=CC=CC=C2O1)CNC(=O)C3=CC=C(C=C3)Cl	303.741	InChI=1S/C16H14ClNO3/c17-12-7-5-11(6-8-12)16(19)18-9-13-10-20-14-3-1-2-4-15(14)21-13/h1-8,13H,9-10H2,(H,18,19)	C16H14ClNO3				lincs	LSM-31217;	;formula	C16H14ClNO3
chebi:63846				beta-D-Galp6S-(1->4)-beta-D-GlcpNAc6S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp		CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](COS(O)(=O)=O)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O	C34H58N2O35S3	6-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-D-galactopyranose	InChI=1S/C34H58N2O35S3/c1-8(39)35-15-21(45)27(14(7-62-74(57,58)59)66-31(15)70-28-18(42)10(3-37)63-30(50)24(28)48)69-34-25(49)29(19(43)11(4-38)64-34)71-32-16(36-9(2)40)20(44)26(13(67-32)6-61-73(54,55)56)68-33-23(47)22(46)17(41)12(65-33)5-60-72(51,52)53/h10-34,37-38,41-50H,3-7H2,1-2H3,(H,35,39)(H,36,40)(H,51,52,53)(H,54,55,56)(H,57,58,59)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30?,31+,32+,33+,34+/m1/s1	IPSMOUOOQLUTHC-OVYIXGPZSA-N	beta-D-Gal6S-(1->4)-beta-D-GlcNAc6S-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc6S-(1->3)-D-Gal	1151.01200				formula	C34H58N2O35S3
chebi:23686				dibutylstannane		SnBu2H2	dibutyltin	di-n-butyltin	C8H20Sn	InChI=1S/2C4H9.Sn.2H/c2*1-3-4-2;;;/h2*1,3-4H2,2H3;;;	234.95440	DBT	[H][Sn]([H])(CCCC)CCCC	WCRDXYSYPCEIAK-UHFFFAOYSA-N	dibutylstannane	[Sn(Bu)2H2]				beilstein	4123669;	;um-bbd_compid	c0581;	;gmelin	122928;	;formula	C8H20Sn;	;cas	1002-53-5
chebi:115165				N-[(4S,7S,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide		InChI=1S/C30H34F3N3O5S/c1-19-15-36(16-21-12-23(32)8-10-27(21)33)20(2)18-41-28-11-9-24(14-26(28)30(37)35(3)17-29(19)40-4)34-42(38,39)25-7-5-6-22(31)13-25/h5-14,19-20,29,34H,15-18H2,1-4H3/t19-,20-,29+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4=C(C=CC(=C4)F)F	DXCXCRUBZQZACJ-QWQFASRJSA-N	605.670	C30H34F3N3O5S		chebi:24995		lincs	LSM-26625;	;formula	C30H34F3N3O5S
chebi:97918				4-methoxy-N-[(5S,6S,9S)-5-methoxy-8-(2-methoxyacetyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C28H37N3O7	527.610	YQOYUVQVCGNRJC-XHNVNVPESA-N	InChI=1S/C28H37N3O7/c1-18-14-31(26(32)17-35-4)19(2)16-38-24-13-21(29-27(33)20-7-10-22(36-5)11-8-20)9-12-23(24)28(34)30(3)15-25(18)37-6/h7-13,18-19,25H,14-17H2,1-6H3,(H,29,33)/t18-,19-,25+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)COC		chebi:24995		lincs	LSM-9297;	;formula	C28H37N3O7
chebi:17418		chebi:43606	chebi:44803	chebi:27263	chebi:7980	chebi:113448	chebi:27264		valeric acid		n-pentanoic acid	propylacetic acid	n-Valeric acid	PENTANOIC ACID	Valeriansaeure	Pentanoate	Valeric acid	Pentanoic acid	valeric acid, normal	Valerate	Valerianic acid	n-valeric acid	C5H10O2	n-Pentanoate	pentoic acid	CCCCC(O)=O	pentanoic acid	CH3-[CH2]3-COOH	1-butanecarboxylic acid	102.13170	InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)	NQPDZGIKBAWPEJ-UHFFFAOYSA-N	n-BuCOOH		chebi:39418	chebi:26666		pdbechem	PEI;	;kegg	C00803;	;formula	C5H10O2;	;lipid_maps_instance	LMFA01010005;	;cas	109-52-4;	;knapsack	C00001208;	;reaxys	969454;	;beilstein	969454;	;hmdb	HMDB00892;	;gmelin	26714;	;drugbank	DB02406;	;pmid	20507156
chebi:40407		chebi:40398	chebi:1236		2-octaprenylphenol		VUNQJPPPTJIREN-CMAXTTDKSA-N	C46H70O	639.04740	2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol	2-all-trans-octaprenylphenol	InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1ccccc1O	2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL]PHENOL	2-Octaprenylphenol		chebi:24026		drugbank	DB03232;	;pdbechem	8PP;	;kegg	C05810;	;formula	639.04740	C46H70O
chebi:116459				1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(4-methylphenyl)-2-pyrrolidinecarboxamide		InChI=1S/C18H19N5O2S/c1-11-5-7-13(8-6-11)20-16(25)14-4-3-9-22(14)18-21-23-15(24)10-12(2)19-17(23)26-18/h5-8,10,14H,3-4,9H2,1-2H3,(H,20,25)	CC1=CC=C(C=C1)NC(=O)C2CCCN2C3=NN4C(=O)C=C(N=C4S3)C	XWYTYZIAMQEZQK-UHFFFAOYSA-N	369.443	C18H19N5O2S				lincs	LSM-27913;	;formula	C18H19N5O2S
chebi:7868				Oxyphencyclimine		Oxyphencyclimine	C20H28N2O3	DUDKAZCAISNGQN-UHFFFAOYSA-N	InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3	CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)c1ccccc1	344.449		chebi:25384		cas	125-53-1;	;kegg	C07851	D08325;	;formula	C20H28N2O3
chebi:79777				21-acetoxy-11beta,17-dihydroxy-6alpha-methylpregn-4-ene-3,20-dione		ZWEFPCOQVDIOJD-LFYFAGGJSA-N	11beta,17-dihydroxy-6alpha-methyl-3,20-dioxopregn-4-en-21-yl acetate	418.52320	InChI=1S/C24H34O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h10,13,16-17,19,21,27,29H,5-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1	C24H34O6	17-Hydroxy-6alpha-methylcorticosterone 21-acetate	C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(C)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12		chebi:36885	chebi:47909		kegg	C15275;	;reaxys	3112626;	;formula	C24H34O6
chebi:125557				4-[[(6-methyl-2,5-dihydro-1H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]cyclohexa-3,5-diene-1,2-dione		USIYYGWVYMEWLK-UHFFFAOYSA-N	CC1=CC=CC2=C1NC3=C2NNC(=N3)NN=CC4=CC(=O)C(=O)C=C4	C17H14N6O2	334.333	InChI=1S/C17H14N6O2/c1-9-3-2-4-11-14(9)19-16-15(11)21-23-17(20-16)22-18-8-10-5-6-12(24)13(25)7-10/h2-8,19,21H,1H3,(H2,20,22,23)				lincs	LSM-37083;	;formula	C17H14N6O2
chebi:109602				2-[(prop-2-enylthio)-(4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]propanedinitrile		C15H15N3S	GERXZJXJRKYFKX-UHFFFAOYSA-N	C=CCSC(=C(C#N)C#N)C1=CC2=C(N1)CCCC2	269.366	InChI=1S/C15H15N3S/c1-2-7-19-15(12(9-16)10-17)14-8-11-5-3-4-6-13(11)18-14/h2,8,18H,1,3-7H2				lincs	LSM-21030;	;formula	C15H15N3S
chebi:36952				carboxyalkyl phosphate		carboxyalkyl phosphates		chebi:33575		formula	
chebi:16233		chebi:11061	chebi:18774	chebi:414		(S)-cheilanthifoline		(S)-Cheilanthifoline	FVXCQULKSPVRPK-HNNXBMFYSA-N	(6aS)-6,6a,11,14-tetrahydro-8-methoxy-12H-benzo[a]-1,3-benzodioxolo[4,5-g]quinolizim-9-ol	InChI=1S/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1	(S)-cheilanthifoline	[H][C@@]12Cc3ccc4OCOc4c3CN1CCc1cc(OC)c(O)cc21	(6aS)-9-methoxy-6,11,12,14-tetrahydro-2H,6aH-[1,3]dioxolo[4,5-h]isoquino[2,1-b]isoquinolin-8-ol	C19H19NO4	325.35850	(6aS)-6,6a,11,14-Tetrahydro-8-methoxy-12H-benzo[a]-1,3-benzodioxolo[4,5-g]quinolizim-9-ol				cas	483-44-3;	;kegg	C05174;	;knapsack	C00026087;	;formula	C19H19NO4
chebi:94322				3,5-dihydroxy-7-[6-hydroxy-2-methyl-8-(2-methyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid		CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O	424.529	InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)	TUZYXOIXSAXUGO-UHFFFAOYSA-N	C23H36O7				lincs	LSM-4966;	;formula	C23H36O7
chebi:61325				beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc		alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy- beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy- beta-D-glucopyranose	Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy- beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy- beta-D-glucopyranose	beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc	diLe(x)	[3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->]2	1040.96390	BJLQREXDIICPSS-FFTXTBMESA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc	dimeric Le(x)	(Gal)2 (GlcNAc)2 (LFuc)2	Galb1-3(Fuca1-4)GlcNAcb1-3Galb1-3(Fuca1-4)GlcNAcb	InChI=1S/C40H68N2O29/c1-9-19(49)23(53)26(56)37(61-9)69-32-17(41-11(3)47)35(60)63-15(7-45)30(32)68-40-29(59)34(22(52)14(6-44)65-40)71-36-18(42-12(4)48)33(70-38-27(57)24(54)20(50)10(2)62-38)31(16(8-46)66-36)67-39-28(58)25(55)21(51)13(5-43)64-39/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/t9-,10-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-,37-,38-,39-,40-/m0/s1	[3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->]2	alpha-L-Fuc-(1->3)-[alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)]-beta-D-GlcNAc	alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosamine	Galb1-4(Fuca1-3)GlcNAcb1-3Galb1-4(Fuca1-3)GlcNAcb	C40H68N2O29	H. pylori NCT11637 LPS O-antigen				kegg	G00851;	;pmid	8675304	15242599	25568069;	;formula	C40H68N2O29
chebi:31843				mianserin hydrochloride		1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)pyrazino(1,2-a)azepine hydrochloride	1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)-pyrazino(1,2-a)azepine monohydrochloride	Mianserine hydrochloride	C18H21ClN2	YNPFMWCWRVTGKJ-UHFFFAOYSA-N	[H+].[Cl-].CN1CCN2C(C1)c1ccccc1Cc1ccccc21	InChI=1S/C18H20N2.ClH/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19;/h2-9,18H,10-13H2,1H3;1H	300.82552	Dibenzo(c,f)pyrazino(1,2-a)azepine, 1,2,3,4,10,14b-hexahydro-2-methyl-, monohydrochloride	2-methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine hydrochloride				beilstein	4280594;	;drugbank	DB06148;	;kegg	D01358;	;formula	C18H21ClN2
chebi:31933				Olopatadine hydrochloride		C21H23NO3.HCl	Olopatadine hydrochloride				cas	140462-76-6;	;kegg	D01192;	;formula	C21H23NO3.HCl
chebi:131719				flurithromycin		P 80206	antibiotic P 80206	XOEUHCONYHZURQ-HNUBZJOYSA-N	flurithromycine	751.919	Cl-932	flurithromycin	(8S)-8-fluoroerythromycin A	C37H66FNO13	InChI=1S/C37H66FNO13/c1-14-24-37(10,46)29(42)21(5)28(41)34(7,38)17-35(8,45)31(52-33-26(40)23(39(11)12)15-18(2)48-33)19(3)27(20(4)32(44)50-24)51-25-16-36(9,47-13)30(43)22(6)49-25/h18-27,29-31,33,40,42-43,45-46H,14-17H2,1-13H3/t18-,19+,20-,21+,22+,23+,24-,25+,26-,27+,29-,30+,31-,33+,34+,35-,36-,37-/m1/s1	[C@H]1(O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)[C@@](C)(C[C@@](C)(C(=O)[C@H](C)[C@@H](O)[C@]([C@H](OC([C@@H]([C@H]([C@@H]1C)O[C@H]3C[C@]([C@H]([C@@H](O3)C)O)(OC)C)C)=O)CC)(C)O)F)O	8-fluoroerythromycin	(3R,4S,5S,6R,7R,9S,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-9-fluoro-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione	P-0501A	flurithromycinum	fluritromicina		chebi:48924	chebi:3992		wikipedia	Flurithromycin;	;kegg	D07242;	;formula	C37H66FNO13;	;cas	82664-20-8;	;pmid	1452490	3084433	2722307	3245699	10783037	15216949	7768764	3487389	11165121	7927827	7620689	7486945	3733532;	;reaxys	6950255
chebi:123726				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	C29H36F3N5O5S	623.689	InChI=1S/C29H36F3N5O5S/c1-19-13-37(20(2)17-38)28(39)12-22-11-24(34-43(40,41)27-16-36(4)18-33-27)9-10-25(22)42-26(19)15-35(3)14-21-5-7-23(8-6-21)29(30,31)32/h5-11,16,18-20,26,34,38H,12-15,17H2,1-4H3/t19-,20-,26+/m1/s1	ZUOFRGRNPVMREM-KYTVRQNUSA-N		chebi:35358		lincs	LSM-35168;	;formula	C29H36F3N5O5S
chebi:121027				(1R,2R)-2-[(R)-(diphenylphosphorylamino)-phenylmethyl]-N-(2-naphthalenyl)-1-cyclopropanecarboxamide		JTUINJHDTNXECT-IWWXRALLSA-N	C1[C@H]([C@@H]1C(=O)NC2=CC3=CC=CC=C3C=C2)[C@H](C4=CC=CC=C4)NP(=O)(C5=CC=CC=C5)C6=CC=CC=C6	516.571	C33H29N2O2P	InChI=1S/C33H29N2O2P/c36-33(34-27-21-20-24-12-10-11-15-26(24)22-27)31-23-30(31)32(25-13-4-1-5-14-25)35-38(37,28-16-6-2-7-17-28)29-18-8-3-9-19-29/h1-22,30-32H,23H2,(H,34,36)(H,35,37)/t30-,31-,32+/m1/s1				lincs	LSM-32470;	;formula	C33H29N2O2P
chebi:121342				2-oxo-1H-pyridine-3-carboxylic acid [2-(2,5-dimethyl-1-propyl-3-pyrrolyl)-2-oxoethyl] ester		InChI=1S/C17H20N2O4/c1-4-8-19-11(2)9-14(12(19)3)15(20)10-23-17(22)13-6-5-7-18-16(13)21/h5-7,9H,4,8,10H2,1-3H3,(H,18,21)	CCCN1C(=CC(=C1C)C(=O)COC(=O)C2=CC=CNC2=O)C	C17H20N2O4	316.352	PFOFUWYTBQFUGI-UHFFFAOYSA-N		chebi:33859		lincs	LSM-32785;	;formula	C17H20N2O4
chebi:130628				[(1R,2aR,8bR)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(4-oxanyl)methanone		KGAZZJOVSJKWCZ-RJGXRXQPSA-N	426.937	C1COCCC1C(=O)N2C[C@H]3[C@H]([C@@H](N3CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C52	C24H27ClN2O3	InChI=1S/C24H27ClN2O3/c25-18-7-5-16(6-8-18)13-26-21-14-27(24(29)17-9-11-30-12-10-17)20-4-2-1-3-19(20)23(21)22(26)15-28/h1-8,17,21-23,28H,9-15H2/t21-,22-,23+/m0/s1				lincs	LSM-42177;	;formula	C24H27ClN2O3
chebi:35651				cevane		C27H45N	[H][C@@]12CC[C@H](C)CN1C[C@]1([H])[C@]([H])(CC[C@@]3([H])[C@]4([H])CC[C@]5([H])CCCC[C@]5(C)[C@@]4([H])C[C@@]13[H])[C@H]2C	GRTNBDIOACKBEA-AABZRHAESA-N	cevane	InChI=1S/C27H45N/c1-17-7-12-26-18(2)20-10-11-21-22-9-8-19-6-4-5-13-27(19,3)25(22)14-23(21)24(20)16-28(26)15-17/h17-26H,4-16H2,1-3H3/t17-,18+,19-,20+,21-,22-,23+,24+,25-,26-,27-/m0/s1	383.65294	(22S,25S)-5beta-cevanine				formula	C27H45N
chebi:17467		chebi:11941	chebi:1772		4-(dimethylamino)phenylazoxybenzene		N,N-dimethyl-4-(phenyl-ONN-azoxy)aniline	CN(C)c1ccc(cc1)\\N=[N+](/[O-])c1ccccc1	4-(Dimethylamino)phenylazoxybenzene	InChI=1S/C14H15N3O/c1-16(2)13-10-8-12(9-11-13)15-17(18)14-6-4-3-5-7-14/h3-11H,1-2H3/b17-15-	1-[4-(dimethylamino)phenyl]-2-phenyldiazene 2-oxide	241.28852	C14H15N3O	AVLLFBZLCFQWSX-ICFOKQHNSA-N				kegg	C04291;	;formula	C14H15N3O
chebi:16667		chebi:12015	chebi:20420	chebi:1875		(4-hydroxyphenyl)acetonitrile		Oc1ccc(CC#N)cc1	4-hydroxyphenylacetic acid nitrile	4-hydroxyphenylacetonitrile	4-Hydroxyphenylacetonitrile	C8H7NO	4-Hydroxybenzyl cyanide	(4-hydroxyphenyl)acetonitrile	AYKYOOPFBCOXSL-UHFFFAOYSA-N	4-Hydroxybenzylcyanide	InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2	133.14732	4-Hydroxybenzeneacetonitrile		chebi:24730		pmid	9677329;	;beilstein	1934470;	;kegg	C03766;	;hmdb	HMDB29757;	;formula	C8H7NO;	;cas	14191-95-8;	;reaxys	1934470;	;knapsack	C00029532;	;metacyc	CPD-1074
chebi:131968				tyrphostin B42		(2E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide	TUCIOBMMDDOEMM-RIYZIHGNSA-N	InChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+	C=1(C=CC(=CC1O)/C=C(/C(NCC=2C=CC=CC2)=O)\\C#N)O	AG 490	C17H14N2O3	294.305	AG490	AG-490		chebi:51751	chebi:18379	chebi:29347		pmid	26190257	27274711	26750536	27044832	26919242	26487394	27107220	27101310	27011172	26438799	10929036;	;formula	C17H14N2O3;	;reaxys	4323263
chebi:63989				15(R)-HETE		C20H32O3	15R-HETE	InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m1/s1	320.46630	(5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoic acid	15R-hydroxy-5Z,8Z,11Z,13E-eicosatetraenoic acid	CCCCC[C@@H](O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O	JSFATNQSLKRBCI-UDQWCNDOSA-N		chebi:64017		reaxys	6484814;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03060030
chebi:58369				dTDP(3-)		thymidine 5'-pyrophosphate(3-)	399.16450	thymidine 5'-diphosphate trianion	thymidine 5'-diphosphate	C10H13N2O11P2	UJLXYODCHAELLY-XLPZGREQSA-K	5'-O-[(phosphonatooxy)phosphinato]thymidine	thymidine 5'-diphosphate(3-)	dTDP	thymidine 5'-pyrophosphate trianion	dTDP trianion	InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1	Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O				formula	C10H13N2O11P2
chebi:62724				4-hydroxyglucobrassicin(1-)		InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/t10-,13-,14+,15-,16+/m1/s1	4-hydroxy-3-indolylmethyl-glucosinolate	463.45900	1-S-[2-(4-hydroxy-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose	OC[C@H]1O[C@@H](SC(Cc2c[nH]c3cccc(O)c23)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O	4-hydroxyglucobrassicin anion	CSMYCLLHRFFFLG-IRHMCKRBSA-M	4-hydroxyindol-3-ylmethylglucosinolate	C16H19N2O10S2		chebi:24796		cas	83327-20-2;	;kegg	C08422;	;knapsack	C00000127;	;metacyc	4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATE;	;formula	C16H19N2O10S2
chebi:102016				N-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		519.659	C25H37N5O5S	QARSUPNDRVVANH-PNCHPQGNSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	InChI=1S/C25H37N5O5S/c1-17-11-30(12-19-6-7-19)18(2)15-35-22-9-8-20(27-36(32,33)24-14-28(3)16-26-24)10-21(22)25(31)29(4)13-23(17)34-5/h8-10,14,16-19,23,27H,6-7,11-13,15H2,1-5H3/t17-,18-,23+/m1/s1		chebi:24995		lincs	LSM-13377;	;formula	C25H37N5O5S
chebi:30101				hydrazine-1,1-diide		InChI=1S/H2N2/c1-2/h1H2/q-2	30.02936	[H]N([H])[N--]	[NNH2](2-)	H2N2	hydrazine-1,1-diide	KWVSCDAZIIBQAE-UHFFFAOYSA-N	diazane-1,1-diide	H2NN(2-)				formula	H2N2
chebi:18326		chebi:3998	chebi:23455	chebi:14045		cyclobutadipyrimidine bis(deoxyribonucleotide)		Cyclobutadipyrimidine (in DNA)	Cyclobutadipyrimidine	cyclobutadipyrimidine	cyclobutadipyrimidine (in DNA)	C18H34N4O12P2		chebi:18241		kegg	C03103;	;formula	C18H34N4O12P2
chebi:75757				1-oleoyl-sn-glycerol		RZRNAYUHWVFMIP-QJRAZLAKSA-N	MG(18:1omega9/0:0)	1-(9Z)-octadecenoyl-sn-glycerol	(2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate	sn-1-monooleoylglycerol	MG(18:1(omega-9)/0:0/0:0)	MAG(18:1)	C21H40O4	MG(18:1)	356.53990	MAG(18:1omega9/0:0)	1-monoolein	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)CO	MAG(18:1/0:0)	MG(18:1/0:0)	MG(18:1(9Z)/0:0/0:0)	InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m0/s1		chebi:64683	chebi:75937		hmdb	HMDB11567;	;reaxys	6482893;	;formula	C21H40O4
chebi:126055				(1R,2aS,8bS)-1-(hydroxymethyl)-4-methyl-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		289.373	InChI=1S/C16H23N3O2/c1-10(2)17-16(21)19-13-8-18(3)12-7-5-4-6-11(12)15(13)14(19)9-20/h4-7,10,13-15,20H,8-9H2,1-3H3,(H,17,21)/t13-,14+,15+/m1/s1	C16H23N3O2	QBCXEZHQPAEOAK-ILXRZTDVSA-N	CC(C)NC(=O)N1[C@@H]2CN(C3=CC=CC=C3[C@@H]2[C@@H]1CO)C				lincs	LSM-37622;	;formula	C16H23N3O2
chebi:105688				N9-(4-butoxyphenyl)-6,8,10-triazaspiro[4.5]deca-6,9-diene-7,9-diamine		315.414	MCYRPUWJNNPZAT-UHFFFAOYSA-N	CCCCOC1=CC=C(C=C1)NC2=NC3(CCCC3)N=C(N2)N	InChI=1S/C17H25N5O/c1-2-3-12-23-14-8-6-13(7-9-14)19-16-20-15(18)21-17(22-16)10-4-5-11-17/h6-9H,2-5,10-12H2,1H3,(H4,18,19,20,21,22)	C17H25N5O		chebi:35618		lincs	LSM-17050;	;formula	C17H25N5O
chebi:85912				9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid		HBUZRBRDIKABSC-MPITXTFFSA-N	InChI=1S/C22H30O4/c1-13(19(24)25)16-6-7-17-18-5-4-14-12-15(23)8-9-21(14,3)22(18,26)11-10-20(16,17)2/h8-9,12-13,16-18,26H,4-7,10-11H2,1-3H3,(H,24,25)/t13-,16+,17-,18-,20+,21-,22+/m0/s1	C22H30O4	9alpha-hydroxy-3-keto-23,24-bisnorchola-1,4-dien-22-oic acid	358.47120	9alpha-hydroxy-3-oxo-23,24-dinorchola-1,4-dien-22-oic acid	9alpha-hydroxy-3-keto-23,24-dinorchola-1,4-dien-22-oic acid	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C)C(O)=O		chebi:77166		formula	C22H30O4
chebi:126619				3-cyclohexyl-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		ZJSYKXMVEOUFIY-YDIMBITNSA-N	InChI=1S/C27H43N5O5/c1-17(2)28-26(35)29-21-11-12-23-22(13-21)25(34)32(19(4)16-33)14-18(3)24(37-23)15-31(5)27(36)30-20-9-7-6-8-10-20/h11-13,17-20,24,33H,6-10,14-16H2,1-5H3,(H,30,36)(H2,28,29,35)/t18-,19+,24-/m1/s1	C27H43N5O5	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	517.662		chebi:35618		lincs	LSM-38182;	;formula	C27H43N5O5
chebi:4884		chebi:553538		ethinamate		NC(=O)OC1(CCCCC1)C#C	InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)	ethinamate	Ethinamate	etinamato	1-ethynylcyclohexanol carbamate	1-ethynylcyclohexyl carbamate	ethinamatum	GXRZIMHKGDIBEW-UHFFFAOYSA-N	Aethinyl-cyclohexyl-carbamat	C9H13NO2	167.20500		chebi:23003	chebi:73477		wikipedia	Ethinamate;	;kegg	D00703	C07832;	;hmdb	HMDB15165;	;formula	167.20500	C9H13NO2;	;drugbank	DB01031;	;cas	126-52-3;	;patent	US2816910;	;reaxys	1946056;	;pmid	5252608	2885000	560472
chebi:58421				5-amino-6-(5-phosphoribitylamino)uracil(2-)		Nc1c(NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)[nH]c(=O)[nH]c1=O	1-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-ylamino)-1-deoxy-D-ribitol 5-phosphate	InChI=1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/p-2/t3-,4+,6-/m0/s1	RQRINYISXYAZKL-RPDRRWSUSA-L	C9H15N4O9P	1-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-1-deoxy-5-O-phosphonato-D-ribitol	354.21060	5-amino-6-(5-phospho-D-ribitylamino)uracil				formula	C9H15N4O9P
chebi:111617				LSM-23031		515.667	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO	WCCXVJAFWRLDGB-OHUGHZGNSA-N	InChI=1S/C27H37N3O5S/c1-18-8-12-22(13-9-18)36(33,34)28-24-7-5-6-23-26(24)35-25(16-29(4)15-21-10-11-21)19(2)14-30(27(23)32)20(3)17-31/h5-9,12-13,19-21,25,28,31H,10-11,14-17H2,1-4H3/t19-,20+,25-/m1/s1	C27H37N3O5S		chebi:35358		lincs	LSM-23031;	;formula	C27H37N3O5S
chebi:84770				3-aminopropyl beta-D-galactopyranosiduronate		InChI=1S/C9H17NO7/c10-2-1-3-16-9-6(13)4(11)5(12)7(17-9)8(14)15/h4-7,9,11-13H,1-3,10H2,(H,14,15)/p-1/t4-,5+,6+,7-,9+/m0/s1	C9H16NO7	3-aminopropyl beta-D-galactopyranosiduronate	NCCCO[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O	GDHKPCYWNVPHIH-SDBNBOCMSA-M	250.22640		chebi:63551		pmid	22846255;	;formula	C9H16NO7
chebi:99197				N-[(2S,3R,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]propanamide		BYMJCSXXYVSKMN-NUEKZKHPSA-N	352.401	C18H25FN2O4	InChI=1S/C18H25FN2O4/c1-2-17(23)21-15-8-7-13(25-16(15)11-22)9-18(24)20-10-12-5-3-4-6-14(12)19/h3-6,13,15-16,22H,2,7-11H2,1H3,(H,20,24)(H,21,23)/t13-,15+,16+/m0/s1	CCC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CC(=O)NCC2=CC=CC=C2F				lincs	LSM-10576;	;formula	C18H25FN2O4
chebi:9449				terbutaline		terbutalinum	terbutalina	225.28420	C12H19NO3	XWTYSIMOBUGWOL-UHFFFAOYSA-N	InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3	CC(C)(C)NCC(O)c1cc(O)cc(O)c1	5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol	terbutaline		chebi:25990		wikipedia	Terbutaline;	;kegg	C07129	D08570;	;hmdb	HMDB15009;	;formula	C12H19NO3;	;patent	WO2011112499;	;cas	23031-25-6;	;drugbank	DB00871;	;pmid	23126237	23204625	9596106	23325598	22988932	22765375	22872661	23341043	8298802	21996060	23299764	22363704	22767151	22782385	12569076	22310877	21618259	23283786	22813780	23075357	12423672;	;reaxys	2370513
chebi:32347				m-Chlorophenylbiguanide		InChI=1S/C8H10ClN5/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)	NC(=N)NC(=N)Nc1cccc(Cl)c1	m-Chlorophenylbiguanide	C8H10ClN5	mCPBG	211.652	DIHXJZHAIHGSAW-UHFFFAOYSA-N				cas	48144-44-1;	;lincs	LSM-2812;	;kegg	C13646;	;formula	C8H10ClN5
chebi:102196				(3S,6aS,8S,10aS)-8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,5-dimethyl-4-isoxazolyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		CC1=C(C(=NO1)C)NC(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)N4CCC5=CC=CC=C5C4)O	SVQJPVUULHSFBY-CWBXHPNXSA-N	C26H34N4O6	498.572	InChI=1S/C26H34N4O6/c1-16-25(17(2)36-28-16)27-26(33)30-13-20(31)14-34-15-23-22(30)8-7-21(35-23)11-24(32)29-10-9-18-5-3-4-6-19(18)12-29/h3-6,20-23,31H,7-15H2,1-2H3,(H,27,33)/t20-,21-,22-,23+/m0/s1				lincs	LSM-13554;	;formula	C26H34N4O6
chebi:123484				2-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]benzamide		InChI=1S/C22H27FN2O5S/c23-19-9-5-4-8-18(19)22(27)25-20-11-10-17(30-21(20)14-26)12-13-24-31(28,29)15-16-6-2-1-3-7-16/h1-9,17,20-21,24,26H,10-15H2,(H,25,27)/t17-,20-,21-/m1/s1	GXRAKWRWAOCDKZ-DUXKGJEZSA-N	450.526	C1C[C@H]([C@H](O[C@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=CC=CC=C3F	C22H27FN2O5S				lincs	LSM-34926;	;formula	C22H27FN2O5S
chebi:34522				Acetyleugenol		COc1cc(CC=C)ccc1OC(C)=O	SCCDQYPEOIRVGX-UHFFFAOYSA-N	Acetyleugenol	C12H14O3	InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3	206.238		chebi:36054		cas	93-28-7;	;kegg	C14567;	;formula	C12H14O3
chebi:72204				phosphatidylserine O-40:0(1-)		833.1898	C46H91NO9P	PS(O-40:0)	PS O-40:0	phosphatidylserine(O-40:0)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C46H91NO9P
chebi:80845				liquiritin		4'-O-beta-D-glucopyranosyl-7-hydroxyflavan-4-one	OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3ccc(O)cc3O2)[C@H](O)[C@@H](O)[C@@H]1O	4-[(2S)-7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl beta-D-glucopyranoside	InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1	C21H22O9	418.39400	DEMKZLAVQYISIA-ZRWXNEIDSA-N		chebi:38748	chebi:72730	chebi:22798		wikipedia	Liquiritin;	;kegg	C16989;	;formula	C21H22O9;	;lipid_maps_instance	LMPK12140021;	;cas	551-15-5;	;reaxys	61653;	;pmid	25993793	25746576	25744461
chebi:28634		chebi:19423	chebi:1218		2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine		2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine	420.414	2-N,6-N-bis(2,3-dihydroxy-N-benzoyl)-L-serine	OC(NC(CCCCNC(=O)c1cccc(O)c1O)C(O)=O)c1cccc(O)c1O	GSCFVSZRSAIVET-UHFFFAOYSA-N	InChI=1S/C20H24N2O8/c23-14-8-3-5-11(16(14)25)18(27)21-10-2-1-7-13(20(29)30)22-19(28)12-6-4-9-15(24)17(12)26/h3-6,8-9,13,19,22-26,28H,1-2,7,10H2,(H,21,27)(H,29,30)	C20H24N2O8				kegg	C06446;	;formula	C20H24N2O8
chebi:81997				Griseophenone C		304.29460	InChI=1S/C16H16O6/c1-8-4-9(17)5-13(22-3)14(8)16(20)15-11(18)6-10(21-2)7-12(15)19/h4-7,17-19H,1-3H3	COc1cc(O)c(C(=O)c2c(C)cc(O)cc2OC)c(O)c1	XZDCIORWACLZKX-UHFFFAOYSA-N	C16H16O6		chebi:22726		kegg	C18836;	;formula	C16H16O6
chebi:66645				maackiapterocarpan A		XVIZOEGEWDVLRY-FKIZINRSSA-N	InChI=1S/C21H20O6/c1-21(2)4-3-10-18-17(6-13(22)19(10)27-21)23-8-12-11-5-15-16(25-9-24-15)7-14(11)26-20(12)18/h5-7,12,20,22H,3-4,8-9H2,1-2H3/t12-,20+/m0/s1	3-hydroxy-8,9-methylenedioxy-[2',2'-dimethyl-3',4'-dihydropyrano-(5',6' : 1,2)][6aR,11aR]-pterocarpan	[H][C@@]12COc3cc(O)c4OC(C)(C)CCc4c3[C@]1([H])Oc1cc3OCOc3cc21	C21H20O6	(8aR,14aR)-3,3-dimethyl-1,2,3,8,8a,14a-hexahydro[1,3]dioxolo[5,6][1]benzofuro[3,2-c]pyrano[3,2-f]chromen-5-ol	368.37990		chebi:26377		patent	CN101434592;	;pmid	19252325;	;formula	C21H20O6;	;reaxys	19598945
chebi:28928		chebi:2717	chebi:24918		angelicin		Isopsoralen	angelicin	InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H	Angelicin	2H-furo[2,3-h]chromen-2-one	186.16354	XDROKJSWHURZGO-UHFFFAOYSA-N	O=c1ccc2ccc3occc3c2o1	C11H6O3				beilstein	153970;	;cas	523-50-2;	;kegg	C09060;	;knapsack	C00002450;	;formula	C11H6O3
chebi:79904				3alpha,11beta,17alpha-Trihydroxy-5beta-pregnan-20-one		InChI=1S/C21H34O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-18,23-25H,4-11H2,1-3H3/t13-,14-,15+,16+,17+,18-,19+,20+,21+/m1/s1	350.49230	VHYUGQIWISVBRT-SUTVCERISA-N	C21H34O4	Tetrahydro-21-deoxycortisol	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C				kegg	C15403;	;formula	C21H34O4
chebi:129792				(1S)-2-(cyclopropylmethyl)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)C(=O)NC5=CC(=CC=C5)F)CC6CC6)CO	QYNZWUQEWSOVAR-XMMPIXPASA-N	C28H33FN4O3	InChI=1S/C28H33FN4O3/c1-36-21-7-8-22-23(14-21)31-26-24(16-34)33(15-18-5-6-18)17-28(25(22)26)9-11-32(12-10-28)27(35)30-20-4-2-3-19(29)13-20/h2-4,7-8,13-14,18,24,31,34H,5-6,9-12,15-17H2,1H3,(H,30,35)/t24-/m1/s1	492.586				lincs	LSM-41343;	;formula	C28H33FN4O3
chebi:16365		chebi:26502	chebi:15004	chebi:8725		quinolin-2-ol		2-Quinolinol	Quinolin-2-ol	LISFMEBWQUVKPJ-UHFFFAOYSA-N	2-Chinolinol	145.15800	InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)	quinolin-2-ol	2-Hydroxyquinoline	C9H7NO	Oc1ccc2ccccc2n1				pdbechem	OCH;	;kegg	C06338;	;formula	C9H7NO;	;cas	59-31-4;	;reaxys	386285;	;pmid	19856115	15202860	21558655
chebi:117195				1-[1-[(4-fluorophenyl)methyl]-5-methyl-2-oxo-3-pyridinyl]-3-(phenylmethyl)urea		CC1=CN(C(=O)C(=C1)NC(=O)NCC2=CC=CC=C2)CC3=CC=C(C=C3)F	365.402	InChI=1S/C21H20FN3O2/c1-15-11-19(24-21(27)23-12-16-5-3-2-4-6-16)20(26)25(13-15)14-17-7-9-18(22)10-8-17/h2-11,13H,12,14H2,1H3,(H2,23,24,27)	LQSAJWOWCPMLDA-UHFFFAOYSA-N	C21H20FN3O2				lincs	LSM-28644;	;formula	C21H20FN3O2
chebi:3982				cyanopyrazine		Cyanopyrazine	105.09740	Pyrazinecarbonitrile	C5H3N3	InChI=1S/C5H3N3/c6-3-5-4-7-1-2-8-5/h1-2,4H	PMSVVUSIPKHUMT-UHFFFAOYSA-N	Pyrazinonitrile	Pyrazinenitrile	N#Cc1cnccn1	pyrazine-2-carbonitrile	2-Pyrazinecarbonitrile	2-Cyanopyrazine		chebi:18379		cas	19847-12-2;	;beilstein	110008;	;kegg	C02018;	;formula	C5H3N3
chebi:82406				Bis(1-aziridinyl)morpholinophosphine sulfide		S=P(N1CC1)(N1CC1)N1CCOCC1	InChI=1S/C8H16N3OPS/c14-13(9-1-2-9,10-3-4-10)11-5-7-12-8-6-11/h1-8H2	RQOLZRKNRJWASP-UHFFFAOYSA-N	C8H16N3OPS	233.27100				cas	2168-68-5;	;kegg	C19347;	;formula	C8H16N3OPS
chebi:61636				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp		(Gal)2 (Glc)1 (GlcNAc)1 (Neu5Ac)1	InChI=1S/C37H62N2O29/c1-9(44)38-17-11(46)3-37(36(58)59,67-29(17)19(48)12(47)4-40)68-31-22(51)15(7-43)63-35(27(31)56)65-28-16(8-60-34-25(54)24(53)20(49)13(5-41)62-34)64-33(18(23(28)52)39-10(2)45)66-30-21(50)14(6-42)61-32(57)26(30)55/h11-35,40-43,46-57H,3-8H2,1-2H3,(H,38,44)(H,39,45)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24-,25+,26+,27+,28+,29+,30-,31-,32+,33-,34+,35-,37-/m0/s1	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-[beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl-(1->3)beta-D-galactose	998.88420	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal	C37H62N2O29	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactosyl-(1->4)-[beta-D-glucosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucosyl-(1->3)-beta-D-galactose	VUMSKOMZEDIAGS-BFCKLIDZSA-N				kegg	G02948;	;formula	C37H62N2O29
chebi:102612				2-[(3R,6aS,8S,10aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(1-piperidinyl)ethanone		446.537	C1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3CC4=CC5=C(C=C4)OCO5)O	TYHBJRPCTKOJBR-QTDGGUCWSA-N	C24H34N2O6	InChI=1S/C24H34N2O6/c27-18-13-26(12-17-4-7-21-22(10-17)31-16-30-21)20-6-5-19(32-23(20)15-29-14-18)11-24(28)25-8-2-1-3-9-25/h4,7,10,18-20,23,27H,1-3,5-6,8-9,11-16H2/t18-,19+,20+,23-/m1/s1				lincs	LSM-13959;	;formula	C24H34N2O6
chebi:70013				comazaphilone D		rel-(6R,7R)-7-hydroxy-7-methyl-8-oxo-3-[(1E)-prop-1-en-1-yl]-5,6,7,8-tetrahydro-1H-isochromen-6-yl 2,4-dihydroxy-6-methylbenzoate	C\\C=C\\C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@@H](C2)OC(=O)c1c(C)cc(O)cc1O	InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(21(3,26)19(24)15(12)10-27-14)28-20(25)18-11(2)6-13(22)9-16(18)23/h4-7,9,17,22-23,26H,8,10H2,1-3H3/b5-4+/t17-,21-/m1/s1	386.39520	GIROBNCADSJPIJ-OQBWYENPSA-N	C21H22O7		chebi:36054	chebi:26878		reaxys	21312865;	;formula	C21H22O7;	;pmid	21226488
chebi:127777				(6S,7R,8S)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C23H22N4O3	VCUIMTGMOAETOU-KCZVDYSFSA-N	C1CC1C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=NC=CN=C5	InChI=1S/C23H22N4O3/c28-14-20-22(17-7-5-16(6-8-17)4-3-15-1-2-15)19-12-26(13-21(29)27(19)20)23(30)18-11-24-9-10-25-18/h5-11,15,19-20,22,28H,1-2,12-14H2/t19-,20-,22-/m1/s1	402.447				lincs	LSM-39334;	;formula	C23H22N4O3
chebi:31638		chebi:87729		fulvestrant		ICI-182780	(7alpha,17beta)-7-{9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17-diol	C=1C=C(C=C2C1[C@]3(CC[C@@]4([C@H](CC[C@]4([C@@]3([C@@H](C2)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)[H])[H])O)C)[H])O	fulvestrantum	ICI 182780	fulvestrant	VWUXBMIQPBEWFH-WCCTWKNTSA-N	Faslodex	7alpha-{9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17beta-diol	C32H47F5O3S	InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1	606.773				wikipedia	Fulvestrant;	;lincs	LSM-6504;	;kegg	D01161;	;formula	C32H47F5O3S;	;cas	129453-61-8;	;drugbank	DB00947;	;pmid	19369092	21319872	18683044	21699443
chebi:94048				2-[3,4-bis(4-methoxyphenyl)-5-isoxazolyl]acetic acid		C19H17NO5	InChI=1S/C19H17NO5/c1-23-14-7-3-12(4-8-14)18-16(11-17(21)22)25-20-19(18)13-5-9-15(24-2)10-6-13/h3-10H,11H2,1-2H3,(H,21,22)	339.343	COC1=CC=C(C=C1)C2=C(ON=C2C3=CC=C(C=C3)OC)CC(=O)O	DJEIHHYCDCTAAH-UHFFFAOYSA-N		chebi:51683		lincs	LSM-4647;	;formula	C19H17NO5
chebi:109350				3-chlorobenzoic acid (3,4-dihydro-2H-naphthalen-1-ylideneamino) ester		InChI=1S/C17H14ClNO2/c18-14-8-3-7-13(11-14)17(20)21-19-16-10-4-6-12-5-1-2-9-15(12)16/h1-3,5,7-9,11H,4,6,10H2	C1CC2=CC=CC=C2C(=NOC(=O)C3=CC(=CC=C3)Cl)C1	299.752	LAMHKUBSEMGAIF-UHFFFAOYSA-N	C17H14ClNO2				lincs	LSM-20748;	;formula	C17H14ClNO2
chebi:104251				3,3,3-trifluoro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		487.513	CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC(F)(F)F)OC[C@@H]1C)C)OC)C	ZGVLQFKGWSMLFX-YZVOILCLSA-N	C23H32F3N3O5	InChI=1S/C23H32F3N3O5/c1-6-21(31)29-11-14(2)19(33-5)12-28(4)22(32)17-8-7-16(9-18(17)34-13-15(29)3)27-20(30)10-23(24,25)26/h7-9,14-15,19H,6,10-13H2,1-5H3,(H,27,30)/t14-,15-,19+/m0/s1		chebi:24995		lincs	LSM-15616;	;formula	C23H32F3N3O5
chebi:17065		chebi:1326	chebi:19828	chebi:11674		3',5'-cyclic CMP		InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1	WCPTXJJVVDAEMW-XVFCMESISA-N	Cytidine, cyclic 3',5'-(hydrogen phosphate)	Cytidine 3',5'-cyclic monophosphate	C9H12N3O7P	3',5'-Cyclic CMP	Nc1ccn([C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O)c(=O)n1	305.18136	Cyclic cmp	cCMP	cytidine 3',5'-(hydrogen phosphate)		chebi:19835		pdbechem	CC7;	;kegg	C00941;	;formula	C9H12N3O7P;	;cas	3616-08-8;	;pmid	25017019	25062586;	;ymdb	YMDB00455;	;reaxys	625833
chebi:127094				1-[(1R,2aS,8bS)-4-(4-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone		InChI=1S/C19H19FN2O4S/c1-12(24)22-17-10-21(27(25,26)14-8-6-13(20)7-9-14)16-5-3-2-4-15(16)19(17)18(22)11-23/h2-9,17-19,23H,10-11H2,1H3/t17-,18+,19+/m1/s1	390.430	CC(=O)N1[C@@H]2CN(C3=CC=CC=C3[C@@H]2[C@@H]1CO)S(=O)(=O)C4=CC=C(C=C4)F	KXLUOHYQIRXECE-QYZOEREBSA-N	C19H19FN2O4S				lincs	LSM-38657;	;formula	C19H19FN2O4S
chebi:116232				4-methyl-N-[(1-oxopentylhydrazo)-sulfanylidenemethyl]benzamide		293.386	InChI=1S/C14H19N3O2S/c1-3-4-5-12(18)16-17-14(20)15-13(19)11-8-6-10(2)7-9-11/h6-9H,3-5H2,1-2H3,(H,16,18)(H2,15,17,19,20)	ASVYLSLJHPYBNG-UHFFFAOYSA-N	C14H19N3O2S	CCCCC(=O)NNC(=S)NC(=O)C1=CC=C(C=C1)C		chebi:22723		lincs	LSM-27687;	;formula	C14H19N3O2S
chebi:73643				Phe-Phe-Asp		427.45040	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O	KAJLHCWRWDSROH-BZSNNMDCSA-N	L-Phe-L-Phe-L-Asp	C22H25N3O6	InChI=1S/C22H25N3O6/c23-16(11-14-7-3-1-4-8-14)20(28)24-17(12-15-9-5-2-6-10-15)21(29)25-18(22(30)31)13-19(26)27/h1-10,16-18H,11-13,23H2,(H,24,28)(H,25,29)(H,26,27)(H,30,31)/t16-,17-,18-/m0/s1	L-phenylalanyl-L-phenylalanyl-L-aspartic acid	FFD	F-F-D		chebi:47923		formula	C22H25N3O6
chebi:111287				6-chloro-5,7-dimethyl-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine		IZURVSTVECBPBQ-UHFFFAOYSA-N	C12H12ClN5S	CC1=C(C(=NC2=NC(=NN12)NCC3=CC=CS3)C)Cl	293.777	InChI=1S/C12H12ClN5S/c1-7-10(13)8(2)18-12(15-7)16-11(17-18)14-6-9-4-3-5-19-9/h3-5H,6H2,1-2H3,(H,14,17)				lincs	LSM-22743;	;formula	C12H12ClN5S
chebi:114209				acetic acid [5-chloro-3-(3,5-dimethylhepta-1,3-dienyl)-7-methyl-6,8-dioxo-2-benzopyran-7-yl] ester		C21H23ClO5	SWJLTKXURNHVHE-UHFFFAOYSA-N	InChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3	CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CO1)(C)OC(=O)C)Cl	390.858				lincs	LSM-25670;	;formula	C21H23ClO5
chebi:2550				albuterol sulfate		2C13H21NO3.H2O4S	Ventolin	Albuterol sulfate	Salbutamol sulfate				cas	51022-70-9;	;kegg	D00683;	;formula	2C13H21NO3.H2O4S
chebi:4774				Eleutherin		Eleutherin	InChI=1S/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3/t8-,9+/m0/s1	COc1cccc2C(=O)C3=C([C@@H](C)O[C@@H](C)C3)C(=O)c12	C16H16O4	IAJIIJBMBCZPSW-DTWKUNHWSA-N	272.296		chebi:48129	chebi:25830		cas	478-36-4;	;kegg	C10340;	;knapsack	C00002821;	;formula	C16H16O4
chebi:114997				8-[2-(2-bromo-3-phenylprop-2-enylidene)hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione		CN1C2=C(C(=O)NC1=O)N(C(=N2)NN=CC(=CC3=CC=CC=C3)Br)CCO	433.259	C17H17BrN6O3	InChI=1S/C17H17BrN6O3/c1-23-14-13(15(26)21-17(23)27)24(7-8-25)16(20-14)22-19-10-12(18)9-11-5-3-2-4-6-11/h2-6,9-10,25H,7-8H2,1H3,(H,20,22)(H,21,26,27)	INGKAJAMJPKWNA-UHFFFAOYSA-N				lincs	LSM-26459;	;formula	C17H17BrN6O3
chebi:70158				(3R)-6-hydroxy-7-methoxy-alpha-dunnione, (-)-		C16H16O5	ONWBHJPOSPWLPJ-SSDOTTSWSA-N	InChI=1S/C16H16O5/c1-7-16(2,3)12-13(18)8-5-10(17)11(20-4)6-9(8)14(19)15(12)21-7/h5-7,17H,1-4H3/t7-/m1/s1	288.29520	(-)-(2R)-6-hydroxy-7-methoxy-2,3,3-trimethyl-2H-benzo[f][1]benzofuran-4,9-dione	COc1cc2C(=O)C3=C(C(=O)c2cc1O)C(C)(C)[C@@H](C)O3				pmid	21174407;	;formula	C16H16O5
chebi:60803				(S)-ropivacaine hydrochloride (anhydrous)		L-ropivacaine HCl	ropivacaine HCl	L-ropivacaine hydrochloride	(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide hydrochloride	L-N-n-propylpipecolic acid-2,6-xylidide hydrochloride	ropivacaine monohydrochloride	InChI=1S/C17H26N2O.ClH/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H/t15-;/m0./s1	(S)-ropivacaine HCl	(S)-ropivacaine monohydrochloride (anhydrous)	C17H27ClN2O	(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidinium chloride	(S)-1-propyl-2-piperidylformo-2',6'-xylidide hydrochloride	(S)-(--)-1-propyl-2',6'-pipecoloxylidide hydrochloride	NDNSIBYYUOEUSV-RSAXXLAASA-N	[Cl-].CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C	ropivacaine hydrochloride	310.86200				cas	98717-15-8;	;drugbank	DB00296;	;reaxys	6023239;	;formula	C17H27ClN2O
chebi:100958				(2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile		C22H25N3OS	InChI=1S/C22H25N3OS/c1-2-18-13-24-22(27-18)25-19(12-23)21(20(25)14-26)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h6,8-11,13,19-21,26H,2-5,7,14H2,1H3/t19-,20+,21-/m1/s1	379.520	CCC1=CN=C(S1)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C4=CCCCC4)CO	DBVJKEGLTFFIFT-QHAWAJNXSA-N				lincs	LSM-12331;	;formula	C22H25N3OS
chebi:7949				Peganine		Vasicine	188.226	C11H12N2O	O[C@@H]1CCN2Cc3ccccc3N=C12	InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m1/s1	YIICVSCAKJMMDJ-SNVBAGLBSA-N	Peganine				cas	6159-55-3;	;kegg	C10733;	;knapsack	C00002191	C00026252;	;formula	C11H12N2O
chebi:67709				Talaperoxide D		JENHNTUYAQEPPI-LEWSCRJBSA-N	C14H20O4	InChI=1S/C14H20O4/c1-12(2)6-5-11(16)13(3)14(12)7-4-9(15)10(8-14)17-18-13/h10H,4-8H2,1-3H3/t10-,13-,14+/m0/s1	252.30620	(1R,6R,9S)-2,2,6-Trimethyl-7,8-dioxatricyclo[7.3.1.0(1,6)]tridecane-5,10-dione	CC1(C)CCC(=O)[C@]2(C)OO[C@H]3C[C@]12CCC3=O		chebi:23482		pmid	21545109;	;formula	C14H20O4
chebi:103835				7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]-5-heptenoic acid		424.916	C1[C@@H]([C@@H]([C@H]([C@@H]1O)C=C[C@H](COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)O)O	InChI=1S/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)/t16-,18-,19-,20+,21-/m1/s1	C22H29ClO6	VJGGHXVGBSZVMZ-LELZANKISA-N		chebi:26347		lincs	LSM-15182;	;formula	C22H29ClO6
chebi:69238				sandaracopimaradienediol		InChI=1S/C20H32O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(15,3)11-9-17(22)20(16,4)13-21/h5,12,15-17,21-22H,1,6-11,13H2,2-4H3/t15-,16+,17-,18-,19+,20-/m0/s1	[H][C@]12CC[C@](C)(C=C)C=C1CC[C@@]1([H])[C@](C)(CO)[C@@H](O)CC[C@]21C	C20H32O2	OJSKJQFODPKTBT-APNJTCTJSA-N	304.46690	(3beta,13alpha)-Pimara-8(14),15-diene-3,18-diol				pmid	21793559;	;formula	C20H32O2
chebi:34478				7,10,13,16-Docosatetraenoylethanolamine		Docosa-7,10,13,16-tetraenoic acid (2-hydroxy-ethyl)-amide	DEA	C24H41NO2	Docosa-7,10,13,16-tetraenoic acid	InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H2,1H3,(H,25,27)/b7-6-,10-9-,13-12-,16-15-	375.589	Adrenoyl-ethanolamine	FMVHVRYFQIXOAF-DOFZRALJSA-N	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(=O)NCCO	N-(7Z,10Z,13Z,16Z-docosatetraenoyl)-ethanolamide	8,11,14-Eicosatrienoylethanolamide	Docosa-7,10,13,16-tetraenoate	7,10,13,16-Docosatetraenylethanolamide	7,10,13,16-Docosatetraenoylethanolamine	N-(8Z,11Z,14Z-Icosatrienoyl)-ethanolamide	(7Z,10Z,13Z,16Z)-N-(2-hydroxyethyl)docosa-7,10,13,16-tetraenamide	N-(2-Hydroxyethyl)-7,10,13,16-docosatetraenamide (all-Z)-				lincs	LSM-19956;	;kegg	C13829;	;hmdb	HMDB13626;	;formula	C24H41NO2;	;cas	150314-35-5;	;pmid	12560208	21359215	11997249	12692337	12056855
chebi:58883				flavonolate 7-O-beta-D-glucoside		flavonolate 7-O-beta-D-glucosides	411.33840	OC[C@H]1O[C@@H](Oc2cc([*])c3c(c2)oc(-c2cc([*])c([*])c([*])c2)c([O-])c3=O)[C@H](O)[C@@H](O)[C@@H]1O	C21H15O9R4				formula	C21H15O9R4
chebi:107033				N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-2,4-dichlorobenzamide		VOKJNQXPLXPALN-UHFFFAOYSA-N	C1=CC(=C(C=C1Cl)Cl)C(=O)NN=C(CN2C=NC=N2)N	C11H10Cl2N6O	InChI=1S/C11H10Cl2N6O/c12-7-1-2-8(9(13)3-7)11(20)18-17-10(14)4-19-6-15-5-16-19/h1-3,5-6H,4H2,(H2,14,17)(H,18,20)	313.143				lincs	LSM-18387;	;formula	C11H10Cl2N6O
chebi:35915		chebi:15115	chebi:26772	chebi:9269	chebi:13220	chebi:26770	chebi:9268		sterol ester		steryl ester	Sterol ester	Steryl ester		chebi:33308		kegg	C01958;	;formula	
chebi:38537				metolcarb		Dicresyl N-methylcarbamate	165.18918	Methylcarbamic acid m-tolyl ester	Metacrate	C9H11NO2	3-methylphenyl methylcarbamate	m-Tolyl methylcarbamate	3-Tolyl N-methylcarbamate	m-Tolyl N-methylcarbamate	3-Methylphenyl N-methylcarbamate	m-Cresyl methylcarbamate	InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)	CNC(=O)Oc1cccc(C)c1	m-Cresyl N-methylcarbamate	m-Cresyl ester of N-methylcarbamic acid	m-Methylphenyl methylcarbamate	3-Tolyl methylcarbamate	VOEYXMAFNDNNED-UHFFFAOYSA-N		chebi:23003		cas	1129-41-5;	;beilstein	2045865;	;kegg	C18747;	;formula	C9H11NO2
chebi:119828				5-(3,5-dimethoxyphenyl)-3-phenyl-1,2,4-oxadiazole		InChI=1S/C16H14N2O3/c1-19-13-8-12(9-14(10-13)20-2)16-17-15(18-21-16)11-6-4-3-5-7-11/h3-10H,1-2H3	282.295	LPHMGGGPTYTPEH-UHFFFAOYSA-N	COC1=CC(=CC(=C1)C2=NC(=NO2)C3=CC=CC=C3)OC	C16H14N2O3				lincs	LSM-31272;	;formula	C16H14N2O3
chebi:27295				violaxanthin		C40H56O4		chebi:35307		formula	C40H56O4
chebi:52446				5-methyl-DL-tryptophan		5-MT	218.25180	(+-)-5-methyltryptophan	dl-5-methyltryptophan	C12H14N2O2	5-methyltryptophan		chebi:52524		cas	951-55-3;	;beilstein	20225;	;formula	C12H14N2O2
chebi:71519				anthocyanidin 3-O-[2-O-(4-coumaroyl)-alpha-L-rhamnosyl-(1->6)-beta-D-glucoside] betaine		C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3cc([*])c(O)c([*])c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1	C36H34O16R2	anthocyanidin 3-O-[2-O-(4-coumaroyl)-alpha-L-rhamnosyl-(1->6)-beta-D-glucoside] betaines	an anthocyanidin 3-O-[2-O-(4-coumaroyl)-alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]		chebi:27843		metacyc	Anthocyanidin-coum-rham-D-glucosides;	;formula	C36H34O16R2
chebi:121315				5-chloro-4-(4-methylphenyl)sulfonyl-N-phenyl-2-thiazolamine		C16H13ClN2O2S2	YLEQKMDWMDTCQI-UHFFFAOYSA-N	364.872	CC1=CC=C(C=C1)S(=O)(=O)C2=C(SC(=N2)NC3=CC=CC=C3)Cl	InChI=1S/C16H13ClN2O2S2/c1-11-7-9-13(10-8-11)23(20,21)15-14(17)22-16(19-15)18-12-5-3-2-4-6-12/h2-10H,1H3,(H,18,19)				lincs	LSM-32758;	;formula	C16H13ClN2O2S2
chebi:52601				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->4)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc		C89H147N6O55R	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3C[C@@](O[C@H](CO)[C@@H](O)[C@]4([H])O[C@@](C[C@H](O)[C@H]4NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]4([H])O[C@@](C[C@H](O)[C@H]4NC(C)=O)(O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]5O)[C@@H]4O)C(O)=O)C(O)=O)(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@@H]3NC(C)=O)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	2196.16120		chebi:36520		formula	C89H147N6O55R
chebi:74321				7-(alpha-D-glucosyl)-N(6)-isopentenyladenine		InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)20-7-21(10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16+/m1/s1	7-(alpha-D-glucopyranosyl)-N-(3-methylbut-2-en-1-yl)-7H-purin-6-amine	ORUWKZNXHJIZKV-HMXKMONRSA-N	365.38430	isopentenyladenine-7-N-glucoside	CC(C)=CCNc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12	C16H23N5O5				metacyc	CPD-4602;	;formula	C16H23N5O5;	;reaxys	21539940
chebi:123140				LSM-34582		331.369	JBRPHBKJUNZBKW-UHFFFAOYSA-N	InChI=1S/C20H17N3O2/c24-19-13-7-3-2-6-12(13)18-16-14(20(25)22-21-18)8-9-15(17(16)19)23-10-4-1-5-11-23/h2-3,6-9H,1,4-5,10-11H2,(H,22,25)	C20H17N3O2	C1CCN(CC1)C2=C3C4=C(C=C2)C(=O)NN=C4C5=CC=CC=C5C3=O				lincs	LSM-34582;	;formula	C20H17N3O2
chebi:59474				glucose 6-monomycolate		InChI=1S/C86H166O10/c1-4-6-8-10-12-14-16-18-20-21-22-38-41-45-49-53-57-61-65-69-73-78(85(92)94-76-80-82(89)83(90)84(91)86(93)96-80)79(87)74-70-66-62-58-54-50-46-42-39-36-34-32-30-28-26-24-23-25-27-29-31-33-35-37-40-43-47-51-55-59-63-67-71-75-81(88)95-77(3)72-68-64-60-56-52-48-44-19-17-15-13-11-9-7-5-2/h23-24,77-80,82-84,86-87,89-91,93H,4-22,25-76H2,1-3H3/b24-23+/t77?,78?,79?,80-,82-,83+,84-,86?/m1/s1	1360.23220	CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC\\C=C\\CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O	6-O-[(20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoyl]-D-glucopyranose	C86H166O10	GMM	LITMFGVPUPMOEV-SHMQUVLJSA-N				pmid	9323206;	;formula	C86H166O10
chebi:111253				5-(2-chloroanilino)-3-oxo-4-isothiazolecarbonitrile		C10H6ClN3OS	DDSXGKISGSWSIE-UHFFFAOYSA-N	InChI=1S/C10H6ClN3OS/c11-7-3-1-2-4-8(7)13-10-6(5-12)9(15)14-16-10/h1-4,13H,(H,14,15)	C1=CC=C(C(=C1)NC2=C(C(=O)NS2)C#N)Cl	251.694				lincs	LSM-22709;	;formula	C10H6ClN3OS
chebi:77388				tricaprin		Decanoic acid, 1,2,3-propanetriyl ester	Tricapric glyceride	Glyceryl tricaprate	Glycerin tridecanoate	tri-n-Caprin	InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3	554.84180	Capric acid triglyceride	propane-1,2,3-triyl tridecanoate	Glyceryl tridecanoate	1,2,3-Propanol tridecanoate	Caprin	Capric triglyceride	Tridecanoin	Glycerol tricaprate	CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC	LADGBHLMCUINGV-UHFFFAOYSA-N	tridecanoylglycerol	C33H62O6	TG 10:0/10:0/10:0	1,2,3-tridecanoylglycerol	TG(10:0/10:0/10:0)	Glycerol tridecanoate		chebi:17855	chebi:87658		cas	621-71-6;	;hmdb	HMDB00548;	;formula	C33H62O6;	;lipid_maps_instance	LMGL03012617;	;beilstein	1717683;	;reaxys	1717683;	;pmid	21858376	12099290	10917917
chebi:122738				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		522.680	C30H42N4O4	NCAOWLICBBXJJW-XJGOYTCSSA-N	InChI=1S/C30H42N4O4/c1-21-17-34(18-23-9-8-14-31-16-23)22(2)20-38-27-15-25(32-29(35)24-10-6-5-7-11-24)12-13-26(27)30(36)33(3)19-28(21)37-4/h8-9,12-16,21-22,24,28H,5-7,10-11,17-20H2,1-4H3,(H,32,35)/t21-,22-,28+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4		chebi:24995		lincs	LSM-34181;	;formula	C30H42N4O4
chebi:10332				alpha-Sinensal		218.335	C15H22O	InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8+,14-9+,15-11+	alpha-Sinensal	C\\C(CC\\C=C(/C)C=O)=C/C\\C=C(/C)C=C	PFSTYGCNVAVZBK-JQGMZEBDSA-N				cas	17909-77-2;	;kegg	C09729;	;knapsack	C00003188;	;formula	C15H22O
chebi:82166				Chloromebuform		238.75600	OUDYXRYNDPEKLK-XNTDXEJSSA-N	InChI=1S/C13H19ClN2/c1-4-5-8-16(3)10-15-13-7-6-12(14)9-11(13)2/h6-7,9-10H,4-5,8H2,1-3H3/b15-10+	CCCCN(C)\\C=N\\c1ccc(Cl)cc1C	C13H19ClN2				cas	37407-77-5;	;kegg	C19037;	;formula	C13H19ClN2
chebi:6783				Messagenin		444.691	C30H50O2	InChI=1S/C29H48O3/c1-18(31)19-9-14-29(17-30)16-15-27(5)20(24(19)29)7-8-22-26(4)12-11-23(32)25(2,3)21(26)10-13-28(22,27)6/h19-24,30,32H,7-17H2,1-6H3/t19-,20+,21-,22+,23-,24+,26-,27+,28+,29+/m0/s1	BSALBDFYJLSIOZ-UGWIBKDRSA-N	Messagenin	CC(=O)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12				cas	18211-63-7;	;kegg	C08631;	;knapsack	C00003751;	;formula	C30H50O2
chebi:49348				7-hydroxy-L-tryptophan		220.22460	C11H12N2O3	7-hydroxy-L-tryptophan	(2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid	InChI=1S/C11H12N2O3/c12-8(11(15)16)4-6-5-13-10-7(6)2-1-3-9(10)14/h1-3,5,8,13-14H,4,12H2,(H,15,16)/t8-/m0/s1	VQSRKJZICBNQJG-QMMMGPOBSA-N	N[C@@H](Cc1c[nH]c2c(O)cccc12)C(O)=O		chebi:83822	chebi:70777		pdbechem	0AF;	;reaxys	3613047;	;formula	C11H12N2O3
chebi:70369				Maoesin F		InChI=1S/C26H34O9/c1-14-18-6-7-19-25(13-33-23(31)26(19,10-18)22(14)35-17(4)30)9-8-21(34-16(3)29)24(5,20(25)11-27)12-32-15(2)28/h11,18-22H,1,6-10,12-13H2,2-5H3/t18-,19+,20-,21+,22-,24+,25-,26+/m1/s1	[H][C@@]12CC[C@@H]3C[C@]1([C@H](OC(C)=O)C3=C)C(=O)OC[C@]21CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@H]1C=O	3beta,15beta,19-triacetoxy-6-oxo-6,7-seco-ent-kaur-16-en-7,20-olide	490.54280	C26H34O9	MSMFJFBUEIHNHZ-IUZMMDMLSA-N		chebi:18946		pmid	20949916;	;formula	C26H34O9
chebi:43263		chebi:41281	chebi:86352	chebi:43259		5-iododeoxycytidine monophosphate		Nc1nc(=O)n(cc1I)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1	5IdCMP	JYCZFDPCUJKMMG-RRKCRQDMSA-N	C9H13IN3O7P	InChI=1S/C9H13IN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/t5-,6+,7+/m0/s1	433.09370	5-Iodo-2'-Deoxyuridine-5'-Monophosphate	2'-deoxy-5-iodocytidine 5'-(dihydrogen phosphate)				drugbank	DB02324;	;pdbechem	C38	I5C;	;reaxys	569864;	;formula	C9H13IN3O7P	433.09370
chebi:113305				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzamide		443.540	C23H33N5O4	InChI=1S/C23H33N5O4/c1-17-13-27(18(2)15-29)22(30)10-7-11-28-20(12-24-25-28)16-32-21(17)14-26(3)23(31)19-8-5-4-6-9-19/h4-6,8-9,12,17-18,21,29H,7,10-11,13-16H2,1-3H3/t17-,18+,21+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=CC=C3)[C@@H](C)CO	XQMLHVPKHCFFAW-LQWHRVPQSA-N		chebi:24995		lincs	LSM-24716;	;formula	C23H33N5O4
chebi:51433				cucurbit[8]uril		CB[8]	InChI=1S/C48H48N32O16/c81-33-49-1-50-18-20-54(34(50)82)4-58-22-24-62(38(58)86)8-66-26-28-70(42(66)90)12-74-30-32-78(46(74)94)15-77-31-29-73(45(77)93)11-69-27-25-65(41(69)89)7-61-23-21-57(37(61)85)3-53(33)19-17(49)51-2-52(18)36(84)56(20)6-60(22)40(88)64(24)10-68(26)44(92)72(28)14-76(30)48(96)80(32)16-79(31)47(95)75(29)13-71(27)43(91)67(25)9-63(23)39(87)59(21)5-55(19)35(51)83/h17-32H,1-16H2/t17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-	CONWISUOKHSUDR-LBCLZKRDSA-N	1329.10080	[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N%17CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN%21C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%23[H])[C@]6([H])[C@@]7%22[H])[C@]8([H])[C@@]9%21[H])[C@]%10([H])[C@@]%11%20[H])[C@]%12([H])[C@@]%13%19[H])[C@]%14([H])[C@@]%15%18[H])[C@]%16([H])[C@@]%173[H]	C48H48N32O16				beilstein	8895183;	;gmelin	1667104;	;formula	C48H48N32O16
chebi:66525				streptoverticillin		COc1c(C)c(C[C@@H](C)O)c2[nH]c3ccccc3c2c1OC	BSCARUQHRDHPML-SNVBAGLBSA-N	C18H21NO3	InChI=1S/C18H21NO3/c1-10(20)9-13-11(2)17(21-3)18(22-4)15-12-7-5-6-8-14(12)19-16(13)15/h5-8,10,19-20H,9H2,1-4H3/t10-/m1/s1	299.36420	(2R)-1-(3,4-dimethoxy-2-methyl-9H-carbazol-1-yl)propan-2-ol		chebi:35618	chebi:35681		pmid	17446689;	;formula	C18H21NO3;	;reaxys	21969436
chebi:129847				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		660.803	C40H44N4O5	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)CC5=CC=C(C=C5)OC6=CC=CC=C6)[C@@H](C)CO	PBKGJIYWLALRHB-ZEVRPEKRSA-N	InChI=1S/C40H44N4O5/c1-27-22-44(28(2)26-45)40(47)35-21-31(41-39(46)20-30-24-43(4)36-13-9-8-12-34(30)36)16-19-37(35)49-38(27)25-42(3)23-29-14-17-33(18-15-29)48-32-10-6-5-7-11-32/h5-19,21,24,27-28,38,45H,20,22-23,25-26H2,1-4H3,(H,41,46)/t27-,28+,38+/m1/s1		chebi:35618		lincs	LSM-41398;	;formula	C40H44N4O5
chebi:124860				1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C31H38N4O6S/c1-21-10-13-27(14-11-21)42(39,40)33-26-12-15-28-24(16-26)17-30(37)35(23(3)20-36)18-22(2)29(41-28)19-34(4)31(38)32-25-8-6-5-7-9-25/h5-16,22-23,29,33,36H,17-20H2,1-4H3,(H,32,38)/t22-,23+,29+/m0/s1	594.724	FOMJAWNNVOQBNI-QFWOEDSFSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO	C31H38N4O6S		chebi:35358		lincs	LSM-36302;	;formula	C31H38N4O6S
chebi:57356				4-hydroxybenzoyl-CoA(4-)		883.60800	LTVXPVBFJBTNIJ-TYHXJLICSA-J	C28H36N7O18P3S	4-hydroxybenzoyl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1		chebi:58342		formula	C28H36N7O18P3S
chebi:98646				2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		C23H27N3O4	InChI=1S/C23H27N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-12,16,19-21,27H,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19+,20-,21+/m1/s1	409.479	GWEQQAXOIQTOQH-RCOXNQKVSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3				lincs	LSM-10025;	;formula	C23H27N3O4
chebi:95354				(1S,3R,18S,19R,20R,21S,25R,27R,29R,32R,33R,35S,37S,38R)-3-[[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-19,25,27,29,32,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,14,16-hexaene-38-carboxylic acid		926.097	VQOXZBDYSJBXMA-KZHBHFBCSA-N	C[C@H]1C=CC=CCCC=CC=CC=CC=C[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H]([C@@H](CC[C@H](C[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O	C47H75NO17	InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1				lincs	LSM-6730;	;formula	C47H75NO17
chebi:106021				3-[[(1,3-dimethyl-4-pyrazolyl)methyl-methylamino]methyl]-N-methyl-N-(phenylmethyl)-2-imidazo[1,2-a]pyridinecarboxamide		ZHKFHBPIDOGDMG-UHFFFAOYSA-N	CC1=NN(C=C1CN(C)CC2=C(N=C3N2C=CC=C3)C(=O)N(C)CC4=CC=CC=C4)C	InChI=1S/C24H28N6O/c1-18-20(16-29(4)26-18)15-27(2)17-21-23(25-22-12-8-9-13-30(21)22)24(31)28(3)14-19-10-6-5-7-11-19/h5-13,16H,14-15,17H2,1-4H3	416.520	C24H28N6O				lincs	LSM-17382;	;formula	C24H28N6O
chebi:64488				lysophosphatidylcholine 20:3/0:0		lysophosphatidylcholine(20:3/0:0)	C28H52NO7P	PC 20:3/0:0	LysoPC(20:3/0:0)	[H][C@@](O)(COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C	LyPC(20:3/0:0)	LPC(20:3/0:0)		chebi:64481		pmid	19347970;	;formula	C28H52NO7P
chebi:108678				4-[[[(2S,3R)-10-[[cyclopropyl(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C28H35N3O6	InChI=1S/C28H35N3O6/c1-17-13-31(18(2)16-32)27(34)22-5-4-6-23(29-26(33)20-11-12-20)25(22)37-24(17)15-30(3)14-19-7-9-21(10-8-19)28(35)36/h4-10,17-18,20,24,32H,11-16H2,1-3H3,(H,29,33)(H,35,36)/t17-,18-,24-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	509.595	JIVQHRCMRGEILI-QZTZHPFYSA-N		chebi:22723		lincs	LSM-20077;	;formula	C28H35N3O6
chebi:76072		chebi:31906		nicotinic acid-adenine dinucleotide phosphate		nicotinic acid-adenine dinucleotide phosphate(1+)	InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1	C21H28N6O18P3	745.39770	QOTXBMGJKFVZRD-HISDBWNOSA-O	NAADP	2'-O-phosphonoadenosine 5'-{3-[1-(3-carboxypyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O	NAADP+	NAADP(1+)		chebi:37584		pdbechem	DN4;	;kegg	C13051;	;formula	C21H28N6O18P3;	;cas	5502-96-5;	;reaxys	9981819;	;metacyc	CPD-15009;	;knapsack	C00007537;	;pmid	22851169	23763317	21610076	23634879	23564460	22453949	16690024	22260682	22117075	23713141	22534131	22988879	23467410	22822066	22677461	22117077	21664355	21967541	23443655	22995315	23177620	11829748
chebi:67750				Trigohownin I, (rel)-		C40H48O14	[H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@@H](OC(C)=O)[C@@]1([H])[C@@H](OC(C)=O)[C@@](OC(=O)c3ccccc3)([C@@H](O)[C@@H](C)[C@]21O)C(C)=C	InChI=1S/C40H48O14/c1-20(2)40(54-35(46)27-17-13-10-14-18-27)30(44)22(4)38(48)28-19-21(3)31(50-23(5)41)39(28,49)36(53-34(45)26-15-11-9-12-16-26)37(8,47)32(51-24(6)42)29(38)33(40)52-25(7)43/h9-18,21-22,28-33,36,44,47-49H,1,19H2,2-8H3/t21-,22+,28-,29-,30-,31-,32-,33+,36+,37+,38-,39+,40-/m0/s1	VDMDRDCTAJFLHV-RYGFXTHDSA-N	752.80070				pmid	21520897;	;formula	C40H48O14
chebi:31439				crotamiton		203.28020	N-ethyl-o-crotonotoluidide	crotamiton	CCN(C(=O)C=CC)c1ccccc1C	InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3	crotamitone	crotonyl-N-ethyl-o-toluidine	crotamitonum	C13H17NO	DNTGGZPQPQTDQF-UHFFFAOYSA-N	N-ethyl-N-(2-methylphenyl)but-2-enamide	crotalgin		chebi:51751		beilstein	3275497;	;lincs	LSM-3274;	;kegg	D01381;	;formula	C13H17NO;	;patent	GB615137;	;cas	483-63-6;	;drugbank	DB00265
chebi:127901				(1R,5S)-N-(2-fluorophenyl)-7-(4-pyridin-4-ylphenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide		C23H21FN4O	C1[C@@H]2C([C@@H](N2C(=O)NC3=CC=CC=C3F)CN1)C4=CC=C(C=C4)C5=CC=NC=C5	SFCAFLMUXSSOER-CBQGHPETSA-N	388.438	InChI=1S/C23H21FN4O/c24-18-3-1-2-4-19(18)27-23(29)28-20-13-26-14-21(28)22(20)17-7-5-15(6-8-17)16-9-11-25-12-10-16/h1-12,20-22,26H,13-14H2,(H,27,29)/t20-,21+,22?				lincs	LSM-39457;	;formula	C23H21FN4O
chebi:69179				sandaracopimaradiene-1alpha,9alpha-diol		[H][C@@]12CCC3=C[C@](C)(CC[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C	NSRIQLOVXVWUAB-FLFBIERCSA-N	InChI=1S/C20H32O2/c1-6-18(4)11-12-20(22)14(13-18)7-8-15-17(2,3)10-9-16(21)19(15,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1	C20H32O2	304.46690				pmid	22122667;	;formula	C20H32O2
chebi:2943				Azafenidin		Azafenidin	338.189	XOEMATDHVZOBSG-UHFFFAOYSA-N	C15H13Cl2N3O2	Clc1cc(Cl)c(cc1OCC#C)-n1nc2CCCCn2c1=O	InChI=1S/C15H13Cl2N3O2/c1-2-7-22-13-9-12(10(16)8-11(13)17)20-15(21)19-6-4-3-5-14(19)18-20/h1,8-9H,3-7H2				cas	68049-83-2;	;kegg	C10895;	;formula	C15H13Cl2N3O2
chebi:118928				2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]acetic acid		CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)O	InChI=1S/C15H21NO6S/c1-10-2-5-12(6-3-10)23(20,21)16-13-7-4-11(8-15(18)19)22-14(13)9-17/h2-3,5-6,11,13-14,16-17H,4,7-9H2,1H3,(H,18,19)/t11-,13+,14-/m1/s1	BRLNHSCHDPURAU-KWCYVHTRSA-N	C15H21NO6S	343.397				lincs	LSM-30377;	;formula	C15H21NO6S
chebi:105397				1-[2-[(4-chloro-1-naphthalenyl)oxy]ethyl]imidazole		C15H13ClN2O	InChI=1S/C15H13ClN2O/c16-14-5-6-15(13-4-2-1-3-12(13)14)19-10-9-18-8-7-17-11-18/h1-8,11H,9-10H2	272.730	KXNPESKMWXONKH-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=CC=C2Cl)OCCN3C=CN=C3				lincs	LSM-16760;	;formula	C15H13ClN2O
chebi:113177				N-(4-bromophenyl)-4-[(3-nitro-6-oxo-1-cyclohexa-2,4-dienylidene)methylhydrazo]-4-oxobutanamide		QVNFSXZWVDEVAQ-UHFFFAOYSA-N	InChI=1S/C17H15BrN4O5/c18-12-1-3-13(4-2-12)20-16(24)7-8-17(25)21-19-10-11-9-14(22(26)27)5-6-15(11)23/h1-6,9-10,19H,7-8H2,(H,20,24)(H,21,25)	C17H15BrN4O5	C1=CC(=CC=C1NC(=O)CCC(=O)NNC=C2C=C(C=CC2=O)[N+](=O)[O-])Br	435.229		chebi:13248		lincs	LSM-24588;	;formula	C17H15BrN4O5
chebi:95876				N-[[(2S,3R)-8-(3-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		506.594	C28H34N4O5	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	InChI=1S/C28H34N4O5/c1-18-15-32(19(2)17-33)28(35)24-12-23(22-6-4-5-20(11-22)13-29)14-30-26(24)37-25(18)16-31(3)27(34)21-7-9-36-10-8-21/h4-6,11-12,14,18-19,21,25,33H,7-10,15-17H2,1-3H3/t18-,19+,25-/m1/s1	JPQXACXLPZYWDI-HHJKRLRDSA-N				lincs	LSM-7255;	;formula	C28H34N4O5
chebi:37251				3-oxopalmitic acid		270.40760	3-oxohexadecanoic acid	C16H30O3	3-keto palmitic acid	CCCCCCCCCCCCCC(=O)CC(O)=O	ASICPMTWQSESKX-UHFFFAOYSA-N	InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h2-14H2,1H3,(H,18,19)		chebi:15904	chebi:59644	chebi:47881		beilstein	1787844;	;formula	C16H30O3;	;lipid_maps_instance	LMFA01060051
chebi:121536				1-(4-hydroxyphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea		330.227	C12H12F6N2O2	SIMJYJFBVOCOOU-UHFFFAOYSA-N	CCC(C(F)(F)F)(C(F)(F)F)NC(=O)NC1=CC=C(C=C1)O	InChI=1S/C12H12F6N2O2/c1-2-10(11(13,14)15,12(16,17)18)20-9(22)19-7-3-5-8(21)6-4-7/h3-6,21H,2H2,1H3,(H2,19,20,22)				lincs	LSM-32979;	;formula	C12H12F6N2O2
chebi:57253				(R)-2-benzylsuccinyl-CoA(5-)		3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2R)-2-benzyl-3-carboxylatopropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	(R)-2-benzylsuccinyl-coenzyme A(5-)	KIRGTNPWUTXDFF-PDQACDDGSA-I	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC([O-])=O)Cc1ccccc1	C32H41N7O19P3S	(R)-2-benzylsuccinyl-CoA	952.69000	InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t19-,20-,24-,25-,26+,30-/m1/s1				formula	C32H41N7O19P3S
chebi:7954				penbutolol		InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1	KQXKVJAGOJTNJS-HNNXBMFYSA-N	Penbutolol	C18H29NO2	291.429	CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1		chebi:23981		cas	38363-40-5;	;kegg	C07416	D08074;	;formula	C18H29NO2
chebi:61833				alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc		alpha-L-fucosyl-(1->2)-alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-N-acetyl-beta-D-glucosamine	alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-Fuc-(1->2)-alpha-Fuc-(1->3)-beta-GalNAc-(1->4)-[alpha-Fuc-(1->2)-alpha-Fuc-(1->3)]-beta-GlcNAc	1008.96510	InChI=1S/C40H68N2O27/c1-9-19(47)24(52)28(56)37(59-9)68-33-26(54)21(49)11(3)61-39(33)66-31-18(42-14(6)46)36(64-15(7-43)23(31)51)65-30-16(8-44)63-35(58)17(41-13(5)45)32(30)67-40-34(27(55)22(50)12(4)62-40)69-38-29(57)25(53)20(48)10(2)60-38/h9-12,15-40,43-44,47-58H,7-8H2,1-6H3,(H,41,45)(H,42,46)/t9-,10-,11-,12-,15+,16+,17+,18+,19+,20+,21+,22+,23-,24+,25+,26+,27+,28-,29-,30+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-/m0/s1	SPPXJCGCNVGUKN-NTLLQDEMSA-N	6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-L-Fuc-(1->2)-alpha-L-Fuc(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->3)]-beta-D-GlcNAc	C40H68N2O27	alpha-L-fucosyl-(1->2)-alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->2)-alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine				pmid	17188764;	;formula	C40H68N2O27
chebi:74047				GDP-N-acetyl-alpha-D-perosamine		C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	InChI=1S/C18H28N6O15P2/c1-5-8(21-6(2)25)11(27)13(29)17(36-5)38-41(33,34)39-40(31,32)35-3-7-10(26)12(28)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)30/h4-5,7-8,10-13,16-17,26-29H,3H2,1-2H3,(H,21,25)(H,31,32)(H,33,34)(H3,19,22,23,30)/t5-,7-,8-,10-,11+,12-,13+,16-,17-/m1/s1	QYYLCPNKZRMSFL-XEDXKBCUSA-N	C18H28N6O15P2	guanosine 5'-[3-(4-acetamido-4,6-dideoxy-alpha-D-mannopyranose) dihydrogen diphosphate]	630.39360	GDP-4-acetamido-4,6-dideoxy-alpha-D-mannose				pdbechem	JB3;	;pmid	18201574;	;formula	C18H28N6O15P2
chebi:117749				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C26H45N3O6S	527.719	ZOEMVRGQCOXOOR-VWEIPLKFSA-N	CCCN(C)C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H](CCCCO1)C)[C@@H](C)CO)C	InChI=1S/C26H45N3O6S/c1-7-13-28(5)17-25-19(2)16-29(20(3)18-30)26(31)23-15-22(27-36(6,32)33)11-12-24(23)35-21(4)10-8-9-14-34-25/h11-12,15,19-21,25,27,30H,7-10,13-14,16-18H2,1-6H3/t19-,20+,21+,25+/m1/s1		chebi:24995		lincs	LSM-29198;	;formula	C26H45N3O6S
chebi:100872				3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S,3S)-3-methoxy-2-methyl-4-[methyl-[[4-(2-pyridinyl)phenyl]methyl]amino]butyl]urea		InChI=1S/C29H37FN4O3/c1-21(17-34(22(2)20-35)29(36)32-26-14-12-25(30)13-15-26)28(37-4)19-33(3)18-23-8-10-24(11-9-23)27-7-5-6-16-31-27/h5-16,21-22,28,35H,17-20H2,1-4H3,(H,32,36)/t21-,22+,28+/m0/s1	508.629	C29H37FN4O3	XSSRKRLNCLGOQF-PFPZSTESSA-N	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)CC2=CC=C(C=C2)C3=CC=CC=N3)OC				lincs	LSM-12246;	;formula	C29H37FN4O3
chebi:49627				N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide		PMMLSQFPBFKLHH-UHFFFAOYSA-N	InChI=1S/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29)	394.426	N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-4-carboxamide	C1(C2=C(C=CC(=C2)C=3OC(=NN3)C)C)=CC=C(C=C1)C(=O)NC=4C=C(C=CC4)C#N	C24H18N4O2		chebi:18379	chebi:22702		drugbank	DB07833;	;pdbechem	GK3;	;reaxys	18604230;	;formula	C24H18N4O2;	;pmid	18006306
chebi:93501				3-[1-[[1-(4-chlorophenyl)cyclopropyl]-oxomethyl]-4-piperidinyl]-5-phenyl-1,3,4-oxadiazol-2-one		InChI=1S/C23H22ClN3O3/c24-18-8-6-17(7-9-18)23(12-13-23)21(28)26-14-10-19(11-15-26)27-22(29)30-20(25-27)16-4-2-1-3-5-16/h1-9,19H,10-15H2	C23H22ClN3O3	CREWBZNTQFJRTK-UHFFFAOYSA-N	423.893	C1CN(CCC1N2C(=O)OC(=N2)C3=CC=CC=C3)C(=O)C4(CC4)C5=CC=C(C=C5)Cl		chebi:22160		lincs	LSM-3922;	;formula	C23H22ClN3O3
chebi:112172				5-methyl-4-[(1-methyl-3-indolyl)methylidene]-2-phenyl-3-pyrazolone		C20H17N3O	CC1=NN(C(=O)C1=CC2=CN(C3=CC=CC=C32)C)C4=CC=CC=C4	InChI=1S/C20H17N3O/c1-14-18(20(24)23(21-14)16-8-4-3-5-9-16)12-15-13-22(2)19-11-7-6-10-17(15)19/h3-13H,1-2H3	LDXSNVKQYCIAAK-UHFFFAOYSA-N	315.369				lincs	LSM-23584;	;formula	C20H17N3O
chebi:33411				monoatomic sulfur		S	atomic sulfur				formula	S
chebi:87053				4alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol		4alpha-(hydroxymethyl)-5alpha-cholest-8-en-3beta-ol	InChI=1S/C28H48O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h18-19,21-24,26,29-30H,6-17H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1	4alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol	UPEGTKGKNWDIAN-NUESBDPTSA-N	416.67950	(3beta,4alpha,5alpha)-4-(hydroxymethyl)cholest-8-en-3-ol	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](CO)[C@@H]1CC3	C28H48O2		chebi:35348		hmdb	HMDB12173;	;metacyc	CPD-8617;	;formula	C28H48O2;	;lipid_maps_instance	LMST01010235
chebi:128581				1-[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(3-pyridinyl)ethanone		InChI=1S/C26H26FN3O2/c1-29-23-8-7-19(18-5-2-6-20(27)13-18)14-22(23)26-21(24(29)16-31)9-11-30(26)25(32)12-17-4-3-10-28-15-17/h2-8,10,13-15,21,24,26,31H,9,11-12,16H2,1H3/t21-,24-,26-/m1/s1	GPKOVPMMPCOHRN-YMVVMYQSSA-N	431.503	C26H26FN3O2	CN1[C@@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CC(=CC=C4)F)C(=O)CC5=CN=CC=C5)CO				lincs	LSM-40135;	;formula	C26H26FN3O2
chebi:33631				triatomic aluminium		Al3	triatomic aluminum				formula	Al3
chebi:85930				1-(methylthio)ribulose 5-phosphate		C6H13O7PS	260.20200	CSCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O	1-S-methyl-5-O-phosphono-1-thio-D-ribulose	InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h4,6-7,9H,2-3H2,1H3,(H2,10,11,12)/t4-,6-/m1/s1	JQZPXWYLEQDBGH-INEUFUBQSA-N				metacyc	CPD-15027;	;formula	C6H13O7PS;	;pmid	18826254
chebi:33564				dihydroxybenzenesulfonate		dihydroxybenzenesulfonates	dihydroxybenzenesulfonate		chebi:22713		
chebi:95474				(2S,3S,4R)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide		C21H22FN3O2	InChI=1S/C21H22FN3O2/c1-2-11-24-21(27)25-18(12-23)20(19(25)13-26)15-9-7-14(8-10-15)16-5-3-4-6-17(16)22/h3-10,18-20,26H,2,11,13H2,1H3,(H,24,27)/t18-,19+,20+/m1/s1	CCCNC(=O)N1[C@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CC=CC=C3F)CO	NYKFFZXKZNVNOG-AABGKKOBSA-N	367.417				lincs	LSM-6853;	;formula	C21H22FN3O2
chebi:27517		chebi:510	chebi:18865		(1->2)-beta-D-glucan		(1->2)-beta-D-glucopyranan	(C6H10O5)nH2O	(1,2-beta-D-glucosyl)n	1,2-beta-D-Glucan	0.0		chebi:28793		kegg	C02490;	;formula	(C6H10O5)nH2O
chebi:67434				3',4',4a',9a'-tetrahydro-6,7'-dimethylspiro[benzofuran-3(2H),2'-pyrano[2,3-b]benzofuran]-2,4a'-diol		C20H20O5	YMKQULZUUJUBPP-HAGHYFMRSA-N	[H][C@@]12Oc3cc(C)ccc3[C@]1(O)CC[C@@]1(O2)[C@@H](O)Oc2cc(C)ccc12	340.36980	InChI=1S/C20H20O5/c1-11-3-5-13-15(9-11)24-18-19(13,22)7-8-20(25-18)14-6-4-12(2)10-16(14)23-17(20)21/h3-6,9-10,17-18,21-22H,7-8H2,1-2H3/t17-,18-,19+,20-/m0/s1	(2S,3S,4'aR,9'aS)-6,7'-dimethylspiro[2H-1-benzofuran-3,2'-4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran]-2,4'a-diol				pmid	21391659;	;formula	C20H20O5
chebi:121927				2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]thio]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide		C17H18N8OS2	CC1=NN=C(S1)NC(=O)CSC2=NN=C(N2C)CCC3=NC4=CC=CC=C4N3	InChI=1S/C17H18N8OS2/c1-10-21-23-16(28-10)20-15(26)9-27-17-24-22-14(25(17)2)8-7-13-18-11-5-3-4-6-12(11)19-13/h3-6H,7-9H2,1-2H3,(H,18,19)(H,20,23,26)	GAVFOQXGKJGRHC-UHFFFAOYSA-N	414.511				lincs	LSM-33370;	;formula	C17H18N8OS2
chebi:78369				1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine(1-)		InChI=1S/C28H56NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-35-24-26(38-28(32)20-19-27(30)31)25-37-39(33,34)36-23-21-29(2,3)4/h26H,5-25H2,1-4H3,(H-,30,31,33,34)/p-1/t26-/m1/s1	580.71190	1-O-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine(1-)	CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC([O-])=O	(9R)-9-[(hexadecyloxy)methyl]-2,2-dimethyl-6-oxido-11-oxo-5,7,10-trioxa-2-azonia-6-phosphatetradecan-14-oate 6-oxide	C28H55NO9P	1-O-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine	ZSRRCEDBZQNHMN-AREMUKBSSA-M		chebi:62643	chebi:35757		formula	C28H55NO9P
chebi:28174		chebi:1005	chebi:19459		6-(1,2,3-trihydroxypropyl)-7,8-dihydroxy-5,6,7,8-tetrahydropterin		2-amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8-dihydroxypterin	2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8-dihydroxypterin	C9H15N5O6				kegg	C05253;	;formula	C9H15N5O6
chebi:99296				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		DILHJWACXDWAEF-HOOSLVGPSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CN=CC=C4	InChI=1S/C27H34N4O5/c1-17-14-31(26(33)20-6-5-11-28-13-20)18(2)16-36-23-10-9-21(29-25(32)19-7-8-19)12-22(23)27(34)30(3)15-24(17)35-4/h5-6,9-13,17-19,24H,7-8,14-16H2,1-4H3,(H,29,32)/t17-,18+,24+/m0/s1	C27H34N4O5	494.584		chebi:24995		lincs	LSM-10675;	;formula	C27H34N4O5
chebi:17305		chebi:11549	chebi:1058	chebi:19529		2-dehydro-3-deoxy-D-glucaric acid		C6H8O7	3-deoxy-D-erythro-hex-2-ulosaric acid	QUURPCHWPQNNGL-OKKQSCSOSA-N	192.12352	2-Dehydro-3-deoxy-D-glucarate	2-dehydro-3-deoxy-D-glucarate	O[C@@H](CC(=O)C(O)=O)[C@H](O)C(O)=O	InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/t2-,4-/m0/s1		chebi:33797		kegg	C03921;	;formula	C6H8O7
chebi:79431				2-Chloro-beta-(4-chlorophenyl)phenethyl alcohol		267.15000	C14H12Cl2O	InChI=1S/C14H12Cl2O/c15-11-7-5-10(6-8-11)13(9-17)12-3-1-2-4-14(12)16/h1-8,13,17H,9H2	QDWRDRBFKBWHQR-UHFFFAOYSA-N	OCC(c1ccc(Cl)cc1)c1ccccc1Cl				kegg	C14905;	;formula	C14H12Cl2O
chebi:111692				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methylbenzenesulfonamide		JBHIQUJYWNKFSD-LOYIFYEOSA-N	552.687	C29H36N4O5S	InChI=1S/C29H36N4O5S/c1-20-8-10-24(11-9-20)39(36,37)31-26-7-5-6-25-28(26)38-27(18-32(4)17-23-12-14-30-15-13-23)21(2)16-33(29(25)35)22(3)19-34/h5-15,21-22,27,31,34H,16-19H2,1-4H3/t21-,22-,27+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO		chebi:35358		lincs	LSM-23106;	;formula	C29H36N4O5S
chebi:120511				6-[[1-(2-chlorophenyl)-2-pyrrolyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one		C17H12ClN5O3S2	AXOJXUIKVYEEHL-UHFFFAOYSA-N	433.895	InChI=1S/C17H12ClN5O3S2/c1-28(25,26)17-21-27-16-20-15(24)11(14(19)23(16)17)9-10-5-4-8-22(10)13-7-3-2-6-12(13)18/h2-9,19H,1H3	CS(=O)(=O)C1=NSC2=NC(=O)C(=CC3=CC=CN3C4=CC=CC=C4Cl)C(=N)N21				lincs	LSM-31954;	;formula	C17H12ClN5O3S2
chebi:93850				5-(1-methyl-2-piperidinyl)-2-(3-pyridinyl)pyridine		TZRDBHMKTWECOV-UHFFFAOYSA-N	CN1CCCCC1C2=CN=C(C=C2)C3=CN=CC=C3	InChI=1S/C16H19N3/c1-19-10-3-2-6-16(19)14-7-8-15(18-12-14)13-5-4-9-17-11-13/h4-5,7-9,11-12,16H,2-3,6,10H2,1H3	253.343	C16H19N3				lincs	LSM-4409;	;formula	C16H19N3
chebi:87604				1,1,6-trimethyltetralin		InChI=1S/C13H18/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h6-7,9H,4-5,8H2,1-3H3	1,1,6-trimethyl-1,2,3,4-tetrahydronaphthalene	Cc1ccc2c(CCCC2(C)C)c1	C13H18	LTMQZVLXCLQPCT-UHFFFAOYSA-N	174.28200				cas	475-03-6;	;reaxys	1862519;	;formula	C13H18
chebi:117188				3,3-dimethyl-1-[[9-(methylthio)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]thio]-2-butanone		C17H20N2OS3	InChI=1S/C17H20N2OS3/c1-17(2,3)12(20)9-23-16-18-7-10-5-6-11-8-22-15(21-4)13(11)14(10)19-16/h7-8H,5-6,9H2,1-4H3	364.552	CC(C)(C)C(=O)CSC1=NC=C2CCC3=CSC(=C3C2=N1)SC	ZVUPMFXOKKTVQT-UHFFFAOYSA-N				lincs	LSM-28637;	;formula	C17H20N2OS3
chebi:16279		chebi:11214	chebi:12880	chebi:27074	chebi:10721		1-O-trans-cinnamoyl-beta-D-glucopyranose		1-O-trans-Cinnamoyl-beta-D-glucopyranose	1-O-trans-cinnamoyl-beta-D-glucopyranose	trans-Cinnamoyl beta-D-glucoside	310.29922	C15H18O7	1-O-[(2E)-3-phenylprop-2-enoyl]-beta-D-glucopyranose	OC[C@H]1O[C@@H](OC(=O)\\C=C\\c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15+/m1/s1	CJGRGYBLAHPYOM-HOLMNUNMSA-N				kegg	C04164;	;pmid	11409967	11330708;	;formula	C15H18O7;	;reaxys	7436104
chebi:35829				arsenic(5+)		[As+5]	HAYXDMNJJFVXCI-UHFFFAOYSA-N	arsenic(5+) ion	As	74.92160	arsenic(V) cation	arsenic(5+)	InChI=1S/As/q+5	As(5+)		chebi:35827		gmelin	17728;	;formula	As
chebi:101200				N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide		IVUAVXPBXQRVFC-IXFSTUDKSA-N	487.029	InChI=1S/C23H32ClFN2O4S/c1-17(13-27(18(2)16-28)14-19-7-5-6-8-22(19)24)23(31-4)15-26(3)32(29,30)21-11-9-20(25)10-12-21/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18+,23-/m0/s1	C23H32ClFN2O4S	C[C@@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC		chebi:35358		lincs	LSM-12569;	;formula	C23H32ClFN2O4S
chebi:87381				3-methylpentanol		C6H14O	3-methylpentan-1-ol	102.17480	IWTBVKIGCDZRPL-UHFFFAOYSA-N	CCC(C)CCO	3-ethylbutanol	InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3		chebi:15734		cas	589-35-5;	;reaxys	1718979;	;formula	C6H14O;	;pmid	20860033	21341698
chebi:70281				Epoxypholamin A		376.48650	[H][C@]12O[C@@]1(C[C@H]1C(C)=CC[C@@]3([H])[C@](C)(CO)CCC[C@]13C)[C@H](O)C=C(CO)C2=O	InChI=1S/C22H32O5/c1-13-5-6-16-20(2,12-24)7-4-8-21(16,3)15(13)10-22-17(25)9-14(11-23)18(26)19(22)27-22/h5,9,15-17,19,23-25H,4,6-8,10-12H2,1-3H3/t15-,16-,17+,19+,20-,21+,22-/m0/s1	ZDPDGXFDHFNCDK-OJXKLFIISA-N	C22H32O5		chebi:51689	chebi:47985		pmid	21114274;	;formula	C22H32O5
chebi:116330				6-[4,6-bis(4-methoxyphenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one		InChI=1S/C27H22N2O4/c1-31-21-8-3-17(4-9-21)20-14-23(18-5-10-22(32-2)11-6-18)28-24(15-20)19-7-12-26-25(13-19)29-27(30)16-33-26/h3-15H,16H2,1-2H3,(H,29,30)	IXNRYSLFOXLNJJ-UHFFFAOYSA-N	C27H22N2O4	438.476	COC1=CC=C(C=C1)C2=CC(=NC(=C2)C3=CC4=C(C=C3)OCC(=O)N4)C5=CC=C(C=C5)OC				lincs	LSM-27784;	;formula	C27H22N2O4
chebi:65656				complestatin B		1360.76500	C61H45Cl6N7O17	CN1[C@@H](Cc2ccc(Oc3cc4cc(-c5ccc6c(NC(=O)C6(O)C[C@@H](NC(=O)C(=O)c6cc(Cl)c(O)c(Cl)c6)C(=O)N[C@@H](C(=O)N[C@H]4C(=O)N[C@@H](C1=O)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1)c5)c3O)cc2)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1	InChI=1S/C61H45Cl6N7O17/c1-74-42(54(82)73-47(59(87)88)24-4-7-30(75)8-5-24)12-23-2-9-31(10-3-23)91-43-21-26-13-32(49(43)77)25-6-11-33-40(20-25)69-60(89)61(33,90)22-41(68-57(85)48(76)29-18-38(66)52(80)39(67)19-29)53(81)70-45(27-14-34(62)50(78)35(63)15-27)55(83)71-44(26)56(84)72-46(58(74)86)28-16-36(64)51(79)37(65)17-28/h2-11,13-21,41-42,44-47,75,77-80,90H,12,22H2,1H3,(H,68,85)(H,69,89)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t41-,42+,44-,45-,46-,47-,61?/m1/s1	NGSUYOQYYVLKJJ-NAZRFLCCSA-N	neuroprotectin B		chebi:24533	chebi:37407		reaxys	8894941;	;formula	C61H45Cl6N7O17;	;pmid	11473415	21991993
chebi:31962				paraformaldehyde macromolecule		(CH2O)n	30.02600	Polyoxymethylene glycol	Polyformaldehyde	Paraformic aldehyde	polyformaldehyde	Polyoxymethylene	Paraform	Paraformaldehyde		chebi:53421		cas	30525-89-4;	;beilstein	102769;	;kegg	D01494	C12942;	;formula	(CH2O)n
chebi:114739				N-ethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(phenylmethyl)propanamide		CCN(CC1=CC=CC=C1)C(=O)CCC2=NC(=NO2)C3=CC=C(C=C3)C	C21H23N3O2	XZDCSBQBJZBHKX-UHFFFAOYSA-N	InChI=1S/C21H23N3O2/c1-3-24(15-17-7-5-4-6-8-17)20(25)14-13-19-22-21(23-26-19)18-11-9-16(2)10-12-18/h4-12H,3,13-15H2,1-2H3	349.427				lincs	LSM-26201;	;formula	C21H23N3O2
chebi:83401				anionic tRNA polymer		tRNA polymer	(C5H7O6P)nHOR				formula	(C5H7O6P)nHOR
chebi:128130				4-[4-[(6S,7R,8S)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile		OUKAGPBTRJAGIF-QWFCFKBJSA-N	InChI=1S/C20H19N3O2/c21-9-13-1-3-14(4-2-13)15-5-7-16(8-6-15)20-17-10-22-11-19(25)23(17)18(20)12-24/h1-8,17-18,20,22,24H,10-12H2/t17-,18-,20-/m1/s1	C1[C@@H]2[C@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N	333.385	C20H19N3O2		chebi:18379		lincs	LSM-39685;	;formula	C20H19N3O2
chebi:17936		chebi:987	chebi:19441	chebi:11500		2-acyl-sn-glycero-3-phosphate		2-Acyl-sn-glycerol 3-phosphate	2-acyl-sn-glycerol 3-phosphates	OC[C@H](COP(O)(O)=O)OC([*])=O	199.076	C4H8O7PR	2-acyl-sn-glycero-3-phosphates		chebi:76631	chebi:17088		pmid	20551224;	;kegg	C03974;	;metacyc	1-Lysophosphatidates;	;formula	C4H8O7PR;	;lipid_maps_instance	LMGP1005AA00
chebi:62555				3-hydroxyisovaleryl-CoA(4-)		3-hydroxy-3-methylbutyryl-CoA(4-)	InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t14-,18-,19-,20+,24-/m1/s1	3-hydroxy-3-methylbutanoyl-CoA(4-)	3-hydroxy-3-methylbutanoyl-CoA (4-)	3-hydroxy-3-methylbutyryl-CoA (4-)	C26H40N7O18P3S	PEVZKILCBDEOBT-CITAKDKDSA-J	CC(C)(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-hydroxyisovaleryl-CoA (4-)	863.61800	3-hydroxyisovaleryl coenzyme A(4-)	3-hydroxyisovaleryl-CoA				metacyc	3-HYDROXY-ISOVALERYL-COA;	;formula	C26H40N7O18P3S
chebi:59331				mephedrone		C11H15NO	InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3	YELGFTGWJGBAQU-UHFFFAOYSA-N	177.24290	CNC(C)C(=O)c1ccc(C)cc1	2-(methylamino)-1-(4-methylphenyl)propan-1-one	4-methylephedrone	4-MMC	4-methylmethcathinone		chebi:26292		wikipedia	Mephedrone;	;beilstein	2717770;	;hmdb	HMDB41923;	;formula	C11H15NO;	;cas	1189805-46-6;	;patent	US2012094316;	;pmid	23949206	24446273	24456744;	;reaxys	2717770
chebi:7612				nonacosan-10-one		C29H58O	ZPVRGRJHOPAZOE-UHFFFAOYSA-N	nonacosan-10-one	InChI=1S/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h3-28H2,1-2H3	CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC	422.77022	Nonacosan-10-one	Ginnone		chebi:18044		beilstein	1799788;	;kegg	C08386;	;formula	C29H58O;	;cas	504-56-3;	;reaxys	1799788;	;knapsack	C00001262
chebi:49215				galloyl alpha-D-glucose		galloyl alpha-D-glucoses		chebi:35436		
chebi:132101				sodium orotate		Monosodium orotate	Orotic acid, sodium salt	C5H3N2NaO4	InChI=1S/C5H4N2O4.Na/c8-3-1-2(4(9)10)6-5(11)7-3;/h1H,(H,9,10)(H2,6,7,8,11);/q;+1/p-1	sodium 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate	178.078	ZTHMWDSJKLNDTE-UHFFFAOYSA-M	[Na+].C1(=CC(NC(N1)=O)=O)C(=O)[O-]	Sodium 1,2,3,6-tetrahydro-2,6-dioxopyrimidine-4-carboxylate				cas	154-85-8;	;pmid	6184903	7415397;	;formula	C5H3N2NaO4;	;reaxys	6025939
chebi:96385				1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		DVUZCPZOEGBIKA-LZJOCLMNSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)N=N2)[C@H](C)CO	526.553	InChI=1S/C24H33F3N6O4/c1-16-11-33(17(2)14-34)22(35)5-4-10-32-12-20(29-30-32)15-37-21(16)13-31(3)23(36)28-19-8-6-18(7-9-19)24(25,26)27/h6-9,12,16-17,21,34H,4-5,10-11,13-15H2,1-3H3,(H,28,36)/t16-,17-,21+/m1/s1	C24H33F3N6O4		chebi:24995		lincs	LSM-7764;	;formula	C24H33F3N6O4
chebi:133573				O(4')-sulfo-L-tyrosinate(1-)		O(4')-sulfo-L-tyrosine(1-)	CIQHWLTYGMYQQR-QMMMGPOBSA-M	(2S)-2-azaniumyl-3-[4-(sulfonatooxy)phenyl]propanoate	260.245	O(4')-sulfotyrosinate(1-)	InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/p-1/t8-/m0/s1	C9H10NO6S	O=C([O-])[C@@H]([NH3+])CC=1C=CC(=CC1)OS([O-])(=O)=O	tyrosine sulfate(1-)	O-sulfotyrosinate(1-)		chebi:59814		formula	C9H10NO6S
chebi:99452				(2R,3R,3aS,9bS)-1-[cyclohexyl(oxo)methyl]-3-(hydroxymethyl)-6-oxo-7-(5-pyrimidinyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid		C23H26N4O5	438.477	InChI=1S/C23H26N4O5/c28-11-17-16-10-26-18(7-6-15(22(26)30)14-8-24-12-25-9-14)19(16)27(20(17)23(31)32)21(29)13-4-2-1-3-5-13/h6-9,12-13,16-17,19-20,28H,1-5,10-11H2,(H,31,32)/t16-,17-,19+,20-/m1/s1	QRMANUUKSUBTTM-IZBJGVDFSA-N	C1CCC(CC1)C(=O)N2[C@H]3[C@H](CN4C3=CC=C(C4=O)C5=CN=CN=C5)[C@H]([C@@H]2C(=O)O)CO		chebi:51569		lincs	LSM-10831;	;formula	C23H26N4O5
chebi:88019				naphthalene blue black CS (acid form)		C12=C(C(=C(C=C1C=C(C(=C2O)/N=N/C=3C=CC(=CC3)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)/N=N/C=4C=CC(=CC4)[N+](=O)[O-])N	C22H16N6O12S3	blauschwartz NSF (acid form)	TWXYZBYSOWJDEU-OWUYFMIJSA-N	4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid	InChI=1S/C22H16N6O12S3/c23-19-18-11(9-16(42(35,36)37)20(19)26-24-12-1-5-14(6-2-12)28(30)31)10-17(43(38,39)40)21(22(18)29)27-25-13-3-7-15(8-4-13)41(32,33)34/h1-10,29H,23H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)/b26-24+,27-25+	acid black 41 (acid form)	652.595		chebi:38210		formula	C22H16N6O12S3
chebi:31055				124-1		124-1	InChI=1S/C37H44O14/c1-14-24(50-28-10-22(39)32(41)15(2)49-28)7-8-27(48-14)51-26-11-25(47-16(3)33(26)42)17-5-6-18-31(34(17)43)36(45)19-9-21(38)20-12-37(4,46)13-23(40)29(20)30(19)35(18)44/h5-6,9,14-16,22,24-28,32-33,38-39,41-43,46H,7-8,10-13H2,1-4H3/t14-,15+,16+,22+,24-,25+,26+,27-,28-,32+,33+,37+/m0/s1	C37H44O14	C[C@@H]1O[C@H](CC[C@@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1)O[C@@H]1C[C@@H](O[C@H](C)[C@H]1O)c1ccc2C(=O)c3c(cc(O)c4C[C@@](C)(O)CC(=O)c34)C(=O)c2c1O	LQZSLYLITYAWSH-PYRLTDJXSA-N	712.738				kegg	C12409;	;formula	C37H44O14
chebi:60045				tricetin(1-)		tricetin anion	301.22780	tricetin 7-olate	5-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-7-olate	ARSRJFRKVXALTF-UHFFFAOYSA-M	Oc1cc(cc(O)c1O)-c1cc(=O)c2c(O)cc([O-])cc2o1	C15H9O7	tricetin	InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H/p-1				metacyc	CPD-12570;	;formula	C15H9O7
chebi:40710				N-BUTYL-11-[(7R,8R,9S,13S,14S,17S)-3,17-DIHYDROXY-13-METHYL-7,8,9,11,12,13,14,15,16,17-DECAHYDRO-6H-CYCLOPENTA[A]PHENANTHREN-7-YL]-N-METHYLUNDECANAMIDE		InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31+,33-,34+/m1/s1	[H]Oc1c([H])c([H])c2c(c1[H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])[C@]2([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]12[H]	525.80544	C34H55NO3	N-n-Butyl-N-methyl-11-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7alpha-yl]undecanamide	N-BUTYL-11-[(7R,8R,9S,13S,14S,17S)-3,17-DIHYDROXY-13-METHYL-7,8,9,11,12,13,14,15,16,17-DECAHYDRO-6H-CYCLOPENTA[A]PHENANTHREN-7-YL]-N-METHYLUNDECANAMIDE	BVVFOLSZMQVDKV-KXQIQQEYSA-N	N-butyl-11-[(7alpha,9beta,13alpha,14beta,17alpha)-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-N-methylundecanamide				cas	98007-99-9;	;pdbechem	AOE;	;kegg	C14758;	;formula	C34H55NO3
chebi:122477				1-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea		AVCGIXMUPLIHTE-RBSFLKMASA-N	354.445	InChI=1S/C17H30N4O4/c1-3-6-18-17(24)19-14-5-4-13(25-15(14)12-22)11-16(23)21-9-7-20(2)8-10-21/h4-5,13-15,22H,3,6-12H2,1-2H3,(H2,18,19,24)/t13-,14-,15-/m1/s1	CCCNC(=O)N[C@@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)N2CCN(CC2)C	C17H30N4O4				lincs	LSM-33920;	;formula	C17H30N4O4
chebi:122797				N-[(5S,6R,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		GTQGGUJFCSCMSO-DRSNIGMVSA-N	475.579	C25H37N3O6	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3	InChI=1S/C25H37N3O6/c1-16-12-28(24(30)10-18-6-7-18)17(2)14-34-21-11-19(26-23(29)15-32-4)8-9-20(21)25(31)27(3)13-22(16)33-5/h8-9,11,16-18,22H,6-7,10,12-15H2,1-5H3,(H,26,29)/t16-,17-,22-/m1/s1		chebi:24995		lincs	LSM-34240;	;formula	C25H37N3O6
chebi:52351				3-oxodocosanoic acid		3-oxodocosanoic acid	354.568	InChI=1S/C22H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(24)25/h2-20H2,1H3,(H,24,25)	3-oxobehenic acid	C22H42O3	C(CCCCCCCCCCCC)CCCCCCC(CC(=O)O)=O	GLJSCOCOXZOMDN-UHFFFAOYSA-N		chebi:47881		beilstein	1799737;	;formula	C22H42O3;	;lipid_maps_instance	LMFA01060142
chebi:130098				(2S)-2-[(4S,5S)-8-(1-cyclohexenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=CC=C4F)[C@@H](C)CO	C28H37FN2O4S	PXFBSPNBWQCPHK-NOMHHCBYSA-N	InChI=1S/C28H37FN2O4S/c1-20-16-31(21(2)19-32)36(33,34)28-14-13-23(22-9-5-4-6-10-22)15-26(28)35-27(20)18-30(3)17-24-11-7-8-12-25(24)29/h7-9,11-15,20-21,27,32H,4-6,10,16-19H2,1-3H3/t20-,21-,27+/m0/s1	516.670				lincs	LSM-41648;	;formula	C28H37FN2O4S
chebi:94343				2-[4-[4-(2-hydroxy-4,4-dimethyl-2-morpholin-4-iumyl)phenyl]phenyl]-4,4-dimethyl-2-morpholin-4-iumol		414.539	C[N+]1(CCOC(C1)(C2=CC=C(C=C2)C3=CC=C(C=C3)C4(C[N+](CCO4)(C)C)O)O)C	JIWUESGGKYLPPG-UHFFFAOYSA-N	InChI=1S/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24/h5-12,27-28H,13-18H2,1-4H3/q+2	C24H34N2O4				lincs	LSM-4994;	;formula	C24H34N2O4
chebi:111969				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		WEHQYIDEIBHSFW-HOOSLVGPSA-N	InChI=1S/C26H34N4O5/c1-17-14-30(25(32)11-20-7-6-10-27-13-20)18(2)16-35-23-12-21(28-19(3)31)8-9-22(23)26(33)29(4)15-24(17)34-5/h6-10,12-13,17-18,24H,11,14-16H2,1-5H3,(H,28,31)/t17-,18+,24+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CN=CC=C3	482.573	C26H34N4O5		chebi:24995		lincs	LSM-23382;	;formula	C26H34N4O5
chebi:61350				1-dodecyl-3-methylimidazolium tetrafluoroborate		DXBLSHGDRZIBJZ-UHFFFAOYSA-N	C16H31BF4N2	F[B-](F)(F)F.CCCCCCCCCCCCn1cc[n+](C)c1	338.23500	1-dodecyl-3-methyl-1H-imidazol-3-ium tetrafluoridoborate	InChI=1S/C16H31N2.BF4/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;2-1(3,4)5/h14-16H,3-13H2,1-2H3;/q+1;-1				reaxys	8374515;	;formula	C16H31BF4N2
chebi:119516				(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C27H33N3O6/c1-18-13-30(19(2)16-31)27(32)22-10-20(6-5-9-33-4)12-28-26(22)36-25(18)15-29(3)14-21-7-8-23-24(11-21)35-17-34-23/h7-8,10-12,18-19,25,31H,9,13-17H2,1-4H3/t18-,19-,25-/m1/s1	C27H33N3O6	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	KFAQLLCHSMBKLV-MPCDZSKCSA-N	495.568				lincs	LSM-30963;	;formula	C27H33N3O6
chebi:97778				2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		410.507	InChI=1S/C24H30N2O4/c1-15(16-7-5-4-6-8-16)25-23(28)13-18-12-20-19-11-17(26(2)3)9-10-21(19)30-24(20)22(14-27)29-18/h4-11,15,18,20,22,24,27H,12-14H2,1-3H3,(H,25,28)/t15-,18-,20-,22-,24+/m1/s1	C24H30N2O4	LSNSUZUVRXFZLV-CDSBBMBDSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)N(C)C				lincs	LSM-9157;	;formula	C24H30N2O4
chebi:27889		chebi:6397		lead(0)		lead	Pb	Lead	Pbn	WABPQHHGFIMREM-UHFFFAOYSA-N	InChI=1S/Pb	lead metal	207.20000	[Pb]	Pb(0)	lead(0)				cas	7439-92-1;	;kegg	C06696;	;formula	Pb
chebi:75930				3,4-didehydropyranoside(1-)		OCC1OC(O[*])C(O)C([O-])=C1O	a 3,4-didehydropyranoside	C6H8O6R	176.12470				metacyc	34-Didehydropyranosides;	;formula	C6H8O6R
chebi:123649				1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		OIOMLIQJBPNRTR-VXQVSLNISA-N	C28H43N5O6	InChI=1S/C28H43N5O6/c1-17-15-33(18(2)16-34)27(35)23-13-22(30-28(36)31-26-20(4)32-39-21(26)5)10-11-24(23)38-19(3)9-7-8-12-37-25(17)14-29-6/h10-11,13,17-19,25,29,34H,7-9,12,14-16H2,1-6H3,(H2,30,31,36)/t17-,18+,19-,25-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CNC	545.672		chebi:24995		lincs	LSM-35091;	;formula	C28H43N5O6
chebi:81510				1,2,3,7,8,9-Hexachlorodibenzofuran		InChI=1S/C12H2Cl6O/c13-3-1-5-7(11(17)9(3)15)8-6(19-5)2-4(14)10(16)12(8)18/h1-2H	C12H2Cl6O	374.86200	PCDF 124	Clc1cc2oc3cc(Cl)c(Cl)c(Cl)c3c2c(Cl)c1Cl	PYUSJFJVDVSXIU-UHFFFAOYSA-N	1,2,3,7,8,9-HxCDF				cas	72918-21-9;	;kegg	C18108;	;formula	C12H2Cl6O
chebi:116789				4-[2-[(2-chloro-3-quinolinyl)methylidene]hydrazinyl]benzoic acid		C17H12ClN3O2	C1=CC=C2C(=C1)C=C(C(=N2)Cl)C=NNC3=CC=C(C=C3)C(=O)O	InChI=1S/C17H12ClN3O2/c18-16-13(9-12-3-1-2-4-15(12)20-16)10-19-21-14-7-5-11(6-8-14)17(22)23/h1-10,21H,(H,22,23)	325.750	IEFQXBVSDWMOGI-UHFFFAOYSA-N				lincs	LSM-28241;	;formula	C17H12ClN3O2
chebi:87415				7-O-[(2-aminoethyl)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA		7-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose	1969.10800	InChI=1S/C86H160N3O40P3/c1-5-9-13-17-21-25-29-33-37-41-57(92)47-67(98)88-71-79(122-69(100)49-59(94)43-39-35-31-27-23-19-15-11-7-3)75(104)65(120-82(71)129-131(112,113)114)55-117-81-72(89-68(99)48-58(93)42-38-34-30-26-22-18-14-10-6-2)80(123-70(101)50-60(95)44-40-36-32-28-24-20-16-12-8-4)78(128-130(109,110)111)66(121-81)56-118-85(83(105)106)52-63(74(103)76(125-85)62(97)53-90)124-86(84(107)108)51-61(96)73(102)77(126-86)64(54-91)127-132(115,116)119-46-45-87/h57-66,71-82,90-97,102-104H,5-56,87H2,1-4H3,(H,88,98)(H,89,99)(H,105,106)(H,107,108)(H,115,116)(H2,109,110,111)(H2,112,113,114)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-/m1/s1	KRXYYUZJVIKNHD-FSGBJRFRSA-N	C86H160N3O40P3	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@@H](CO)OP(O)(=O)OCCN)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC		chebi:25051		metacyc	PHOSPHATIDYLETHANOLAMINE-KDO2;	;formula	C86H160N3O40P3
chebi:8600				prunetin		7-O-methyl-genistein	5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one	5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one	C16H12O5	Prunusetin	InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3	Prunetin	284.26348	COc1cc(O)c2c(c1)occ(-c1ccc(O)cc1)c2=O	5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4-benzopyrone	KQMVAGISDHMXJJ-UHFFFAOYSA-N	Padmakastein	4',5-dihydroxy-7-methoxyisoflavone	4',5-dihydroxy-7-methoxygenistein		chebi:38756	chebi:38755		wikipedia	Prunetin;	;lincs	LSM-3283;	;kegg	C10521;	;formula	C16H12O5;	;lipid_maps_instance	LMPK12050353;	;cas	552-59-0;	;patent	CN101669935;	;metacyc	CPD-3521;	;knapsack	C00002564;	;pmid	23438470	22148193	23265084	22010824	9105397	23597450	15408466	21305630;	;hmdb	HMDB34127;	;reaxys	292155
chebi:16239		chebi:22739	chebi:3050	chebi:13886		benzyl (2R,3S)-3-hydroxy-2-methylbutanoate		208.25364	VDARBCCMTDKLBW-ZJUUUORDSA-N	C[C@H](O)[C@@H](C)C(=O)OCc1ccccc1	Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate	benzyl (2R,3S)-3-hydroxy-2-methylbutanoate	C12H16O3	InChI=1S/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3/t9-,10+/m1/s1		chebi:22748		kegg	C04561;	;formula	C12H16O3
chebi:87245				lipid IIB		C89H169N3O27P2	KQPSNVBCBKBYRA-MVRMDACESA-N	CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP(O)(=O)O[C@H]2OC[C@H](N)[C@H](O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC	InChI=1S/C89H169N3O27P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-76(99)112-70(58-53-48-43-38-30-25-20-15-10-5)63-75(98)92-79-85(115-77(100)61-68(95)56-51-46-41-36-28-23-18-13-8-3)82(103)73(114-88(79)118-121(108,109)119-89-83(104)81(102)71(90)65-110-89)66-111-87-80(91-74(97)60-67(94)55-50-45-40-35-27-22-17-12-7-2)86(84(72(64-93)113-87)117-120(105,106)107)116-78(101)62-69(96)57-52-47-42-37-29-24-19-14-9-4/h67-73,79-89,93-96,102-104H,6-66,90H2,1-5H3,(H,91,97)(H,92,98)(H,108,109)(H2,105,106,107)/t67-,68-,69-,70-,71+,72-,73-,79-,80-,81+,82-,83-,84-,85-,86-,87-,88-,89-/m1/s1	4-azaniumyl-4-deoxy-beta-L-arabinopyranosyl 2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-(hexadecanoyloxy)tetradecanoyl]amino}-alpha-D-glucopyranosyl hydrogen phosphate	1775.24560		chebi:25051		metacyc	CPD-17524;	;formula	C89H169N3O27P2
chebi:81615				1,8-Dihydroxypyrene		1,8-Pyrenediol	Oc1ccc2ccc3ccc(O)c4ccc1c2c34	InChI=1S/C16H10O2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8,17-18H	C16H10O2	KLWGBGFNUZJVQM-UHFFFAOYSA-N	234.24940				cas	78078-85-0;	;kegg	C18264;	;formula	C16H10O2
chebi:123345				1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-ethylpiperazine		330.852	InChI=1S/C19H23ClN2O/c1-2-21-10-12-22(13-11-21)15-16-4-3-5-19(14-16)23-18-8-6-17(20)7-9-18/h3-9,14H,2,10-13,15H2,1H3	C19H23ClN2O	TWFBQVYJVVPGEV-UHFFFAOYSA-N	CCN1CCN(CC1)CC2=CC(=CC=C2)OC3=CC=C(C=C3)Cl		chebi:35618		lincs	LSM-34788;	;formula	C19H23ClN2O
chebi:45441		chebi:45438	chebi:88006	chebi:21561		N-acetyl-L-serine		C([C@H](CO)NC(C)=O)(=O)O	147.129	C5H9NO4	N-acetylserine	JJIHLJJYMXLCOY-BYPYZUCNSA-N	InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1		chebi:21545		pdbechem	SAC;	;hmdb	HMDB02931;	;formula	C5H9NO4;	;cas	16354-58-8;	;chemspider	312807;	;reaxys	1724424;	;pmid	25518943
chebi:73884				N-acyl-C14 sphingosine 1-phosphoethanolamine		C17H34N2O6PR	N-acyl-C14-sphingosine 1-phosphoethanolamine	CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(=O)OCCN)NC([*])=O		chebi:73204		formula	C17H34N2O6PR
chebi:118479				2-[(2R,3R,6S)-3-[[anilino(oxo)methyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid		InChI=1S/C15H18N2O5/c18-9-13-12(7-6-11(22-13)8-14(19)20)17-15(21)16-10-4-2-1-3-5-10/h1-7,11-13,18H,8-9H2,(H,19,20)(H2,16,17,21)/t11-,12-,13+/m1/s1	C1=CC=C(C=C1)NC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)O	IZNXMLLZVKASMZ-UPJWGTAASA-N	C15H18N2O5	306.314				lincs	LSM-29928;	;formula	C15H18N2O5
chebi:112945				N-[3-[[(4-nitrophenyl)-oxomethyl]amino]phenyl]-2-furancarboxamide		GZNCMWBKSPZEFS-UHFFFAOYSA-N	351.314	C18H13N3O5	InChI=1S/C18H13N3O5/c22-17(12-6-8-15(9-7-12)21(24)25)19-13-3-1-4-14(11-13)20-18(23)16-5-2-10-26-16/h1-11H,(H,19,22)(H,20,23)	C1=CC(=CC(=C1)NC(=O)C2=CC=CO2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]		chebi:22702		lincs	LSM-24355;	;formula	C18H13N3O5
chebi:108806				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C31H38F3N5O5	617.660	XNWPWURMKBHVTJ-KFDHSVMUSA-N	InChI=1S/C31H38F3N5O5/c1-18-14-39(19(2)17-40)28(41)13-23-12-25(35-30(42)36-29-20(3)37-44-21(29)4)10-11-26(23)43-27(18)16-38(5)15-22-6-8-24(9-7-22)31(32,33)34/h6-12,18-19,27,40H,13-17H2,1-5H3,(H2,35,36,42)/t18-,19-,27+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO				lincs	LSM-20205;	;formula	C31H38F3N5O5
chebi:72032				N-tricontanoylicosasphinganine		RLQNEJOYUKFOPR-NXWRKTHKSA-N	C50H101NO3	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC	InChI=1S/C50H101NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-50(54)51-48(47-52)49(53)45-43-41-39-37-35-33-31-18-16-14-12-10-8-6-4-2/h48-49,52-53H,3-47H2,1-2H3,(H,51,54)/t48-,49+/m0/s1	N-tricontanoyleicosasphinganine	764.34180	Cer(d20:0/30:0)	N-[(2S,3R)-1,3-dihydroxyicosan-2-yl]tricontanamide	DHC-A 20:0/30:0		chebi:71984		formula	C50H101NO3
chebi:128111				N'-(2-aminophenyl)-N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	607.785	InChI=1S/C34H49N5O5/c1-23-19-39(24(2)22-40)34(43)18-26-17-27(15-16-30(26)44-31(23)21-38(3)20-25-13-14-25)36-32(41)11-5-4-6-12-33(42)37-29-10-8-7-9-28(29)35/h7-10,15-17,23-25,31,40H,4-6,11-14,18-22,35H2,1-3H3,(H,36,41)(H,37,42)/t23-,24-,31+/m1/s1	C34H49N5O5	GUMGJXGNMICTIG-GQIGMWPISA-N				lincs	LSM-39667;	;formula	C34H49N5O5
chebi:50624				(R)-2-methylbutan-1-ol		(2R)-2-methylbutan-1-ol	CC[C@@H](C)CO	88.14818	InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m1/s1	C5H12O	QPRQEDXDYOZYLA-RXMQYKEDSA-N		chebi:48945		beilstein	1718808;	;gmelin	1317267;	;formula	C5H12O
chebi:70585				Pulicatin B		C11H13NO2S	2-[(4S,5S)-4-(Hydroxymethyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]phenol	C[C@@H]1SC(=N[C@H]1CO)c1ccccc1O	InChI=1S/C11H13NO2S/c1-7-9(6-13)12-11(15-7)8-4-2-3-5-10(8)14/h2-5,7,9,13-14H,6H2,1H3/t7-,9-/m0/s1	223.29100	ZVWPMYHMXUXIMC-CBAPKCEASA-N				chemspider	27022788;	;pmid	21028889;	;formula	C11H13NO2S
chebi:100543				N-[(2R,4aS,12aR)-2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide		C28H35N3O6	WOMWNJCZYVCUPK-VTZPFEBOSA-N	CC(C)C(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@H](CC[C@@H](O3)CC(=O)NCC4=CC=C(C=C4)OC)N(C2=O)C	InChI=1S/C28H35N3O6/c1-17(2)27(33)30-19-7-12-24-22(13-19)28(34)31(3)23-11-10-21(37-25(23)16-36-24)14-26(32)29-15-18-5-8-20(35-4)9-6-18/h5-9,12-13,17,21,23,25H,10-11,14-16H2,1-4H3,(H,29,32)(H,30,33)/t21-,23+,25+/m1/s1	509.595		chebi:51683		lincs	LSM-11917;	;formula	C28H35N3O6
chebi:4055				cytisine		sophorin	ANJTVLIZGCUXLD-DTWKUNHWSA-N	(1R,5S)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one	laburnin	baptitoxine	(-)-cytisine	C11H14N2O	sophorine	190.24170	O=c1cccc2[C@H]3CNC[C@H](C3)Cn12	baptitoxin	InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1		chebi:24995		wikipedia	Cytisine;	;lincs	LSM-25650;	;pdbechem	C5E;	;kegg	C10763	D07770;	;formula	C11H14N2O;	;cas	485-35-8;	;pmid	23966067	21991893	25517706	23974638	21217866	23404838	22367109	25231024	25117409	23601929	23876236	22090039	24885253	25517710	22250168	24831822	24117010	23022271	25288485	23563038	24550234;	;knapsack	C00002218;	;reaxys	83882
chebi:106560				1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		498.619	LZTQTXILMDYHIK-IMWIBFENSA-N	InChI=1S/C26H38N6O4/c1-6-9-29-26(34)30-21-7-8-23-22(10-21)25(33)31(4)15-24(35-5)18(2)13-32(19(3)16-36-23)14-20-11-27-17-28-12-20/h7-8,10-12,17-19,24H,6,9,13-16H2,1-5H3,(H2,29,30,34)/t18-,19+,24+/m1/s1	C26H38N6O4	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C		chebi:24995		lincs	LSM-17918;	;formula	C26H38N6O4
chebi:125750				1-[[(3S,9R,10S)-16-(benzenesulfonamido)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C35H45FN4O7S	684.820	NWAOHTRJRZZISF-CEMVDLCSSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-48(44,45)30-11-6-5-7-12-30)17-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)35(43)37-28-15-13-27(36)14-16-28/h5-7,11-18,20,24-26,33,38,41H,8-10,19,21-23H2,1-4H3,(H,37,43)/t24-,25+,26-,33-/m0/s1		chebi:24995		lincs	LSM-37319;	;formula	C35H45FN4O7S
chebi:85059				3-methylundecanoic acid		beta-methylundecanoic acid	3-methylundecanoic acid	CCCCCCCCC(C)CC(O)=O	InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-11(2)10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)	C12H24O2	200.31780	3-methyl-undecanoic acid	SHTJBHFHMAKAPT-UHFFFAOYSA-N		chebi:59554	chebi:39417	chebi:62499		cas	65781-38-6;	;reaxys	1723161;	;formula	C12H24O2;	;lipid_maps_instance	LMFA01020054
chebi:86835				lignin cw compound-3021		590.215197288	C33H34O10	InChI=1S/C33H34O10/c1-22(34)41-21-30(42-26-13-6-23(7-14-26)10-18-31(35)39-4)33(25-12-17-28(37-2)29(20-25)38-3)43-27-15-8-24(9-16-27)11-19-32(36)40-5/h6-20,30,33H,21H2,1-5H3/b18-10+,19-11+	CC(=O)OCC(C(C=1C=CC(=C(C1)OC)OC)OC2=CC=C(C=C2)/C=C/C(=O)OC)OC3=CC=C(C=C3)/C=C/C(=O)OC	MJNRLWROTKTRSF-XOBNHNQQSA-N		chebi:36087		formula	C33H34O10
chebi:101575				4-[3-[(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[(4-methyl-1-piperazinyl)-oxomethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]benzonitrile		C32H37N5O3S	InChI=1S/C32H37N5O3S/c1-32(2,3)41(40)37-21-26-19-27(31(39)36-15-13-35(4)14-16-36)34-30(29(26)28(37)12-17-38)25-7-5-6-24(18-25)23-10-8-22(20-33)9-11-23/h5-11,18-19,28,38H,12-17,21H2,1-4H3/t28-,41-/m1/s1	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)N5CCN(CC5)C	571.735	QBIQCDDCSMFVTJ-GIEABIOQSA-N		chebi:18379		lincs	LSM-12938;	;formula	C32H37N5O3S
chebi:109899				N-[[(2R,3R)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO	431.526	C23H33N3O5	AMHLQJBMVIBTQJ-GUXCAODWSA-N	InChI=1S/C23H33N3O5/c1-15-11-26(16(2)13-27)23(29)19-9-18(17-7-5-6-8-17)10-24-22(19)31-20(15)12-25(3)21(28)14-30-4/h7,9-10,15-16,20,27H,5-6,8,11-14H2,1-4H3/t15-,16+,20+/m1/s1		chebi:35618		lincs	LSM-21326;	;formula	C23H33N3O5
chebi:97197				2-[(1S,3R,4aS,9aR)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		MSBIHNOYSLVJHR-ZHRNDHIYSA-N	497.560	C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=C5F	InChI=1S/C27H32FN3O5/c28-22-8-4-1-5-16(22)14-29-25(33)13-19-12-21-20-11-18(31-27(34)30-17-6-2-3-7-17)9-10-23(20)36-26(21)24(15-32)35-19/h1,4-5,8-11,17,19,21,24,26,32H,2-3,6-7,12-15H2,(H,29,33)(H2,30,31,34)/t19-,21+,24+,26-/m1/s1	C27H32FN3O5				lincs	LSM-8576;	;formula	C27H32FN3O5
chebi:116961				[4-(2-pyrimidinyl)-1-piperazinyl]-[1-[4-(2-pyrimidinyl)-1-piperazinyl]-4-isoquinolinyl]methanone		ZGBDOUWUMKSJJF-UHFFFAOYSA-N	InChI=1S/C26H27N9O/c36-24(33-13-17-35(18-14-33)26-29-9-4-10-30-26)22-19-31-23(21-6-2-1-5-20(21)22)32-11-15-34(16-12-32)25-27-7-3-8-28-25/h1-10,19H,11-18H2	C1CN(CCN1C2=NC=C(C3=CC=CC=C32)C(=O)N4CCN(CC4)C5=NC=CC=N5)C6=NC=CC=N6	481.553	C26H27N9O				lincs	LSM-28410;	;formula	C26H27N9O
chebi:88070				monooctanoylglycerol		C11H22O4	C(O*)(CO*)CO	octanoylglycerol	218.29000		chebi:87657	chebi:17408		pmid	19959834;	;formula	C11H22O4
chebi:57487				pyruvate oxime		102.06880	MVGBKLTYYAYYGY-UHFFFAOYSA-M	CC(=NO)C([O-])=O	C3H4NO3	InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/p-1	2-(hydroxyimino)propanoate		chebi:35757		beilstein	1857618;	;gmelin	324676;	;formula	C3H4NO3
chebi:96393				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)[C@@H](C)CO	InChI=1S/C23H35N5O5S/c1-17-8-5-6-9-22(17)34(31,32)26(4)14-21-18(2)13-27(19(3)15-29)23(30)10-7-11-28-20(16-33-21)12-24-25-28/h5-6,8-9,12,18-19,21,29H,7,10-11,13-16H2,1-4H3/t18-,19+,21+/m1/s1	C23H35N5O5S	PKTOTAWSKYPRKJ-DYXWJJEUSA-N	493.621		chebi:24995		lincs	LSM-7772;	;formula	C23H35N5O5S
chebi:38964				calycanine		230.26408	SZHOANKNVRPRGI-UHFFFAOYSA-N	InChI=1S/C16H10N2/c1-3-7-15-11(5-1)13-9-18-16-8-4-2-6-12(16)14(13)10-17-15/h1-10H	C16H10N2	c1ccc2c(c1)ncc1c3ccccc3ncc21	dibenzo[c,h]-2,6-naphthyridine				beilstein	10227;	;formula	C16H10N2
chebi:132885				N-butyryl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide		asialo GM2-N-butyrylated	O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]2O)O)CO)CO)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O)NC(CCC)=O	882.023	beta-D-GalNC(O)Pr-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	N-[(2S,3R,4E)-1-{[2-deoxy-2-butyramido-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	C41H73N2O18R	beta-D-GalpNC(O)Pr-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	N-butyryl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine		chebi:36508		pmid	512581;	;formula	C41H73N2O18R
chebi:120920				6-bromo-5-methyl-1,3-dihydroimidazo[4,5-b]pyridine-2-thione		SYOILFGOWAYSAP-UHFFFAOYSA-N	InChI=1S/C7H6BrN3S/c1-3-4(8)2-5-6(9-3)11-7(12)10-5/h2H,1H3,(H2,9,10,11,12)	CC1=C(C=C2C(=N1)NC(=S)N2)Br	244.113	C7H6BrN3S				lincs	LSM-32363;	;formula	C7H6BrN3S
chebi:102774				N-[(5R,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide		497.584	InChI=1S/C27H35N3O6/c1-17-14-30(19(3)31)18(2)16-36-24-13-20(28-26(32)21-9-7-8-10-23(21)34-5)11-12-22(24)27(33)29(4)15-25(17)35-6/h7-13,17-18,25H,14-16H2,1-6H3,(H,28,32)/t17-,18-,25-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	C27H35N3O6	NNPXJSNOAUXSRD-RPPIVITFSA-N		chebi:24995		lincs	LSM-14120;	;formula	C27H35N3O6
chebi:131153				5-(4,6-dioxo-3-propan-2-yl-1-cyclohex-2-enylidene)-N-ethyl-4-[4-(4-morpholinylmethyl)phenyl]-2H-isoxazole-3-carboxamide		C26H31N3O5	InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13,16,28H,4,9-12,14-15H2,1-3H3,(H,27,32)	KSWVBCGCPFGGJC-UHFFFAOYSA-N	465.542	CCNC(=O)C1=C(C(=C2C=C(C(=O)CC2=O)C(C)C)ON1)C3=CC=C(C=C3)CN4CCOCC4		chebi:23247		lincs	LSM-42748;	;formula	C26H31N3O5
chebi:66367				vieillardixanthone		InChI=1S/C19H18O6/c1-8(2)9(3)14-13(24-4)7-12(21)15-16(22)10-5-6-11(20)17(23)18(10)25-19(14)15/h5-8,20-21,23H,3H2,1-2,4H3	COc1cc(O)c2c(oc3c(O)c(O)ccc3c2=O)c1C(=C)C(C)C	NSYLWTGDDXBREV-UHFFFAOYSA-N	C19H18O6	342.34260	1,5,6-trihydroxy-3-methoxy-4-(3-methylbut-1-en-2-yl)-9H-xanthen-9-one		chebi:51149	chebi:35618		pmid	15104511;	;formula	C19H18O6;	;reaxys	11309215
chebi:129917				(6R,7R,8S)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		447.527	HWTLLAZAXGMWGF-JBRSBNLGSA-N	C26H29N3O4	InChI=1S/C26H29N3O4/c1-3-13-27-26(32)28-15-22-25(23(17-30)29(22)24(31)16-28)20-11-9-18(10-12-20)7-8-19-5-4-6-21(14-19)33-2/h4-6,9-12,14,22-23,25,30H,3,13,15-17H2,1-2H3,(H,27,32)/t22-,23+,25+/m0/s1	CCCNC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)OC				lincs	LSM-41468;	;formula	C26H29N3O4
chebi:67490				Preremirol		1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone	KASLWEHUDINBOP-UHFFFAOYSA-N	InChI=1S/C14H18O4/c1-8(2)5-6-10-11(16)7-12(18-4)13(9(3)15)14(10)17/h5,7,16-17H,6H2,1-4H3	250.29030	COc1cc(O)c(CC=C(C)C)c(O)c1C(C)=O	C14H18O4		chebi:33308		pmid	21504148;	;formula	C14H18O4
chebi:123834				1-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		InChI=1S/C30H47N5O6/c1-19-16-35(20(2)18-36)29(37)25-15-24(33(6)7)12-13-26(25)40-21(3)11-9-10-14-39-27(19)17-34(8)30(38)31-28-22(4)32-41-23(28)5/h12-13,15,19-21,27,36H,9-11,14,16-18H2,1-8H3,(H,31,38)/t19-,20-,21+,27-/m1/s1	AQPDNHSQVUKPGE-CQXYJFHHSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C	573.725	C30H47N5O6		chebi:24995		lincs	LSM-35276;	;formula	C30H47N5O6
chebi:3543				cephamycin C		7-[(5-amino-5-carboxypentanoyl)amino]-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	A16886B	antibiotic A-16886B	cephemimycin	antibiotic 842A	Cephamycin C	(6R,7S)-3-[[(aminocarbonyl)oxy]methyl]-7alpha-[[(R)-5-amino-5-carboxy-1-oxopentyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	antibiotic A-16886I	C16H22N4O9S	[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)CCC[C@@H](N)C(O)=O)OC)C(O)=O	LXWBXEWUSAABOA-VXSYNFHWSA-N	antibiotic WS-3442C	446.43200	3-[(carbamoyloxy)methyl]-7alpha-methoxy-7beta-[(5R)-5-amino-5-carboxypentanamido]-3,4-didehydrocepham-4-carboxylic acid	A 16886B	InChI=1S/C16H22N4O9S/c1-28-16(19-9(21)4-2-3-8(17)11(22)23)13(26)20-10(12(24)25)7(5-29-15(18)27)6-30-14(16)20/h8,14H,2-6,17H2,1H3,(H2,18,27)(H,19,21)(H,22,23)(H,24,25)/t8-,14-,16+/m1/s1	A-16886B		chebi:55429		beilstein	5406186;	;cas	38429-35-5;	;kegg	C06566;	;pmid	7419473;	;formula	C16H22N4O9S
chebi:97113				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		SYQUHMCSVCULSJ-AUPUHMMDSA-N	COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F	585.572	InChI=1S/C30H30F3N3O6/c1-40-24-5-3-2-4-17(24)15-34-27(38)14-21-13-23-22-12-20(10-11-25(22)42-28(23)26(16-37)41-21)36-29(39)35-19-8-6-18(7-9-19)30(31,32)33/h2-12,21,23,26,28,37H,13-16H2,1H3,(H,34,38)(H2,35,36,39)/t21-,23-,26-,28+/m1/s1	C30H30F3N3O6				lincs	LSM-8492;	;formula	C30H30F3N3O6
chebi:95834				2-fluoro-N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		QUERDMQYNZTGQF-RNHFSVANSA-N	C28H29FN4O5S	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@@H](C)CO	InChI=1S/C28H29FN4O5S/c1-19-16-33(20(2)18-34)28(35)23-13-22(11-10-21-7-6-12-30-14-21)15-31-27(23)38-25(19)17-32(3)39(36,37)26-9-5-4-8-24(26)29/h4-9,12-15,19-20,25,34H,16-18H2,1-3H3/t19-,20+,25+/m1/s1	552.619		chebi:35358		lincs	LSM-7213;	;formula	C28H29FN4O5S
chebi:85562				lysophosphatidylcholine 28:1		LPC(28:1)	LyPC(28:1)	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	C36H72NO7P	661.933142	LysoPC(28:1)	lysophosphatidylcholine(28:1)	octacosaenoyl-sn-glycero-3-phosphocholine	LPC 28:1		chebi:60479		formula	C36H72NO7P
chebi:101709				2-[(2S,3S,6S)-3-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	UDMIDSQAUXVXMN-HCBXPFHNSA-N	453.489	C24H27N3O6	InChI=1S/C24H27N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-11,15,18-19,22,28H,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18-,19+,22-/m1/s1				lincs	LSM-13072;	;formula	C24H27N3O6
chebi:49283				3-hexenoic acid		3-Hexenoic acid	3-hexenoic acids	InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)	Hex-3-ensaeure	C6H10O2	[H]C(CC)=CCC(O)=O	114.14240	beta,gamma-hexenoic acid	hex-3-enoic acids	XXHDAWYDNSXJQM-UHFFFAOYSA-N	Hydrosorbic acid	Hex-3-en-carbonsaeure	beta.gamma-Hexensaeure	hex-3-enoic acid		chebi:24580		cas	4219-24-3;	;cba	348363;	;formula	C6H10O2;	;beilstein	1745294;	;patent	CN101200421;	;pmid	14558774	22224297	4013523	11504038;	;reaxys	1745294
chebi:115349				N-[(5R,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C23H35N3O4	InChI=1S/C23H35N3O4/c1-15-11-26(12-18-6-7-18)16(2)14-30-21-10-19(24-17(3)27)8-9-20(21)23(28)25(4)13-22(15)29-5/h8-10,15-16,18,22H,6-7,11-14H2,1-5H3,(H,24,27)/t15-,16-,22+/m1/s1	417.543	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3	YNEIZQUEDXPWMX-MCFFVMPBSA-N		chebi:24995		lincs	LSM-26806;	;formula	C23H35N3O4
chebi:70593				Abyssomicin I		CDXKGPDOCVNEGD-LWRJZMKISA-N	348.39030	InChI=1S/C19H24O6/c1-9-4-6-13(21)14-16-19(25-17(14)23)8-10(2)18(3,24-16)15(22)11(19)5-7-12(9)20/h5,7,9-12,15,20,22H,4,6,8H2,1-3H3/b7-5+/t9-,10?,11?,12-,15-,18?,19-/m1/s1	C[C@@H]1CCC(=O)C2=C3OC4(C)C(C)C[C@@]3(OC2=O)C(\\C=C\\[C@H]1O)[C@H]4O	C19H24O6				pmid	21028891;	;formula	C19H24O6
chebi:695				10-Deoxygeniposidic acid		InChI=1S/C16H22O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h2,5,7,9-13,15-20H,3-4H2,1H3,(H,21,22)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1	358.341	10-Deoxygeniposidic acid	HOKQPTUPMSNUAF-OGJQONSISA-N	CC1=CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(O)=O	C16H22O9				kegg	C11672;	;formula	C16H22O9
chebi:64114				GR 127935		GR127935	2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide	C29H31N5O3	GR-127935	COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CCN(C)CC1	YDBCEBYHYKAFRX-UHFFFAOYSA-N	InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)	N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxamide	497.58810		chebi:22702		lincs	LSM-2243;	;formula	C29H31N5O3;	;cas	148672-13-3;	;patent	EP760665	US5340810;	;pmid	21868165	19135047	21473863	20152720	19356724	20422941	19945477	21653728	20171242	20385119	18952090	21262272;	;reaxys	7061533
chebi:2931				Australine		C8H15NO4	189.209	InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6-,7-,8-/m1/s1	AIQMLBKBQCVDEY-OZRXBMAMSA-N	OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN12	Australine				cas	118396-02-4;	;kegg	C10132;	;knapsack	C00002023;	;formula	C8H15NO4
chebi:112182				3,3-bis(4-hydroxy-2-methylphenyl)-1-isobenzofuranone		CC1=C(C=CC(=C1)O)C2(C3=CC=CC=C3C(=O)O2)C4=C(C=C(C=C4)O)C	DAJCDIIIZOFNEG-UHFFFAOYSA-N	C22H18O4	InChI=1S/C22H18O4/c1-13-11-15(23)7-9-18(13)22(19-10-8-16(24)12-14(19)2)20-6-4-3-5-17(20)21(25)26-22/h3-12,23-24H,1-2H3	346.377				lincs	LSM-23594;	;formula	C22H18O4
chebi:102188				N-[(2R,4aS,12aS)-2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide		C28H35N3O6	CC(C)C(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@@H](O3)CC(=O)NCC4=CC=C(C=C4)OC)N(C2=O)C	WOMWNJCZYVCUPK-NMVJMZGASA-N	InChI=1S/C28H35N3O6/c1-17(2)27(33)30-19-7-12-24-22(13-19)28(34)31(3)23-11-10-21(37-25(23)16-36-24)14-26(32)29-15-18-5-8-20(35-4)9-6-18/h5-9,12-13,17,21,23,25H,10-11,14-16H2,1-4H3,(H,29,32)(H,30,33)/t21-,23+,25-/m1/s1	509.595		chebi:51683		lincs	LSM-13546;	;formula	C28H35N3O6
chebi:108738				1-[[(2S,3S)-9-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO	C35H45N5O5	InChI=1S/C35H45N5O5/c1-23-20-40(24(2)22-41)33(42)19-26-18-28(37-34(43)36-27-12-5-4-6-13-27)16-17-31(26)45-32(23)21-39(3)35(44)38-30-15-9-11-25-10-7-8-14-29(25)30/h7-11,14-18,23-24,27,32,41H,4-6,12-13,19-22H2,1-3H3,(H,38,44)(H2,36,37,43)/t23-,24-,32+/m0/s1	ICEMUJZXENLAMO-TXAHVWHTSA-N	615.764				lincs	LSM-20137;	;formula	C35H45N5O5
chebi:59142				3-chloromethyl-5,5-dimethylbutyrolactone		InChI=1S/C7H11ClO2/c1-7(2)3-5(4-8)6(9)10-7/h5H,3-4H2,1-2H3	3-(chloromethyl)-5,5-dimethyloxolan-2-one	3-(chloromethyl)dihydro-5,5-dimethyl-2(3H)-furanone	C7H11ClO2	QLVKYJOAQOPROP-UHFFFAOYSA-N	162.61400	3-(chloromethyl)-5,5-dimethyldihydrofuran-2(3H)-one	CC1(C)CC(CCl)C(=O)O1		chebi:22950		pmid	8075361	8075360;	;formula	C7H11ClO2
chebi:104530				N-[(5R,6S,9R)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC(=CC=C4)F	InChI=1S/C28H36FN3O4/c1-18-14-32(15-20-6-5-7-22(29)12-20)19(2)17-36-25-13-23(30-27(33)21-8-9-21)10-11-24(25)28(34)31(3)16-26(18)35-4/h5-7,10-13,18-19,21,26H,8-9,14-17H2,1-4H3,(H,30,33)/t18-,19+,26-/m0/s1	FZYPJVOXNKMGKY-ANSQWYIGSA-N	497.603	C28H36FN3O4		chebi:24995		lincs	LSM-15894;	;formula	C28H36FN3O4
chebi:130278				N-[[(3S,9R,10S)-16-(benzenesulfonamido)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide		C34H44FN3O8S2	705.860	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F	UMTKFDQQDMAPSE-CEMVDLCSSA-N	InChI=1S/C34H44FN3O8S2/c1-24-21-38(25(2)23-39)34(40)31-20-28(36-47(41,42)29-11-6-5-7-12-29)15-18-32(31)46-26(3)10-8-9-19-45-33(24)22-37(4)48(43,44)30-16-13-27(35)14-17-30/h5-7,11-18,20,24-26,33,36,39H,8-10,19,21-23H2,1-4H3/t24-,25+,26-,33-/m0/s1		chebi:24995		lincs	LSM-41827;	;formula	C34H44FN3O8S2
chebi:110714				N-[(4S,7R,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		InChI=1S/C26H34N4O6/c1-15-12-30(25(32)18-6-7-18)16(2)14-35-22-9-8-19(27-24(31)21-10-17(3)36-28-21)11-20(22)26(33)29(4)13-23(15)34-5/h8-11,15-16,18,23H,6-7,12-14H2,1-5H3,(H,27,31)/t15-,16+,23+/m1/s1	ZNOAHICTVVWKDV-SYJLOODJSA-N	C26H34N4O6	498.572	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4		chebi:24995		lincs	LSM-22159;	;formula	C26H34N4O6
chebi:3643				chlorphenesin carbamate		Chlorphenesin carbamate	3-(4-chlorophenoxy)-1,2-propanediol-1-carbamate	carbamic acid 3-(p-chlorophenoxy)-2-hydroxypropyl ester	3-(p-chlorophenoxy)-1,2-propanediol 1-carbamate	3-(p-chlorophenoxy)-2-hydroxypropyl carbamate	C10H12ClNO4	SKPLBLUECSEIFO-UHFFFAOYSA-N	1,2-propanediol-3-(p-chlorophenoxy)-1-carbamate	3-(4-chlorophenoxy)-2-hydroxypropyl carbamate	245.66000	NC(=O)OCC(O)COc1ccc(Cl)cc1	InChI=1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)		chebi:23003	chebi:35681		wikipedia	Chlorphenesin;	;cas	886-74-8;	;lincs	LSM-1516;	;kegg	D00770	C07930;	;formula	C10H12ClNO4;	;beilstein	1978575;	;patent	US3161567	US3214336
chebi:36036				icosatrienoic acid		eicosatrienoic acids	icosatrienoic acids	20:3	306.48276	eicosatrienoic acid	C20:3		chebi:15904	chebi:59202	chebi:73155		formula	
chebi:101218				1-[(2R,3R)-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea		C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)CC2=CC3=C(C=C2)OCO3)OC	InChI=1S/C25H34FN3O5/c1-17(12-29(18(2)15-30)25(31)27-21-8-6-20(26)7-9-21)24(32-4)14-28(3)13-19-5-10-22-23(11-19)34-16-33-22/h5-11,17-18,24,30H,12-16H2,1-4H3,(H,27,31)/t17-,18-,24+/m1/s1	DMFJOGMIMQDBLX-GGUMNFRJSA-N	475.554	C25H34FN3O5				lincs	LSM-12587;	;formula	C25H34FN3O5
chebi:87613				alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-\{alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)\}-D-GalpNAc		1650.54150	GalNAca1-3(Fuca1-2)Galb1-4GlcNAcb1-6(GalNAca1-3(Fuca1-2)Galb1-4GlcNAcb1-3)GalNAc	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-D-galactose	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactopyranose	C64H107N5O44	InChI=1S/C64H107N5O44/c1-15-34(81)45(92)47(94)61(98-15)112-54-52(110-58-29(65-17(3)76)41(88)36(83)22(8-70)101-58)38(85)24(10-72)103-63(54)107-49-26(12-74)105-57(31(43(49)90)67-19(5)78)97-14-28-40(87)51(33(56(96)100-28)69-21(7)80)109-60-32(68-20(6)79)44(91)50(27(13-75)106-60)108-64-55(113-62-48(95)46(93)35(82)16(2)99-62)53(39(86)25(11-73)104-64)111-59-30(66-18(4)77)42(89)37(84)23(9-71)102-59/h15-16,22-64,70-75,81-96H,8-14H2,1-7H3,(H,65,76)(H,66,77)(H,67,78)(H,68,79)(H,69,80)/t15-,16-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47-,48-,49+,50+,51+,52-,53-,54+,55+,56?,57+,58+,59+,60-,61-,62-,63-,64-/m0/s1	alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-D-galactose	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]4OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-{alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)}-D-GalNAc	FAHMRYRUVKJOEE-MTZGSOMPSA-N	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactopyranose				pmid	25568069;	;formula	C64H107N5O44
chebi:11814				3-hydroxy-3-methylglutaryl-CoA		CC(O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	911.66072	3-hydroxy-3-methylglutaryl-coenzyme A	InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27?/m1/s1	CABVTRNMFUVUDM-SJBCKIPMSA-N	(4-carboxy-3-hydroxy-3-methylbutanoyl)-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxy-3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C27H44N7O20P3S	(4-carboxy-3-hydroxy-3-methylbutanoyl)-CoA		chebi:20060	chebi:37555		pmid	20640529	9160173;	;formula	C27H44N7O20P3S
chebi:133436				12,20-Dioxo-leukotriene B4 (1-)		347.426	CPTWPKCLDUXOKW-RBQYXHKQSA-M	C20H27O5	InChI=1S/C20H28O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,17,19,23H,1-2,6,10-12,15-16H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9-/t19-/m1/s1	C(C(/C=C/C=C/C=C\\[C@H](CCCC([O-])=O)O)=O)/C=C\\CCCCC=O				formula	C20H27O5
chebi:19660				2-hydroxystearic acid		alpha-hydroxystearic acid	300.47660	InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)	C18H36O3	CCCCCCCCCCCCCCCCC(O)C(O)=O	2-hydroxyoctadecanoic acid	alpha-hydroxyoctadecanoic acid	KIHBGTRZFAVZRV-UHFFFAOYSA-N		chebi:15904	chebi:10283		cas	629-22-1;	;lipid_maps_instance	LMFA02000120;	;pmid	21417341	4385515	13661981	22339649;	;formula	C18H36O3;	;reaxys	1791479
chebi:117213				4-[[9-methyl-2-(2-methylpropyl)-1-oxo-4-pyrido[3,4-b]indolyl]-oxomethyl]-1-piperazinecarboxylic acid ethyl ester		FZFFTCXHYOEUBD-UHFFFAOYSA-N	C24H30N4O4	InChI=1S/C24H30N4O4/c1-5-32-24(31)27-12-10-26(11-13-27)22(29)18-15-28(14-16(2)3)23(30)21-20(18)17-8-6-7-9-19(17)25(21)4/h6-9,15-16H,5,10-14H2,1-4H3	438.520	CCOC(=O)N1CCN(CC1)C(=O)C2=CN(C(=O)C3=C2C4=CC=CC=C4N3C)CC(C)C				lincs	LSM-28662;	;formula	C24H30N4O4
chebi:57736				UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine(3-)		C34H52N7O24P2	UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine trianion	InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-3/t14-,15+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,33?/m0/s1	1004.75830	WXBLSQNZKMJACT-SAKVNXFMSA-K	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O		chebi:35693		formula	C34H52N7O24P2
chebi:115590				2-chloro-8-[4-morpholinyl(oxo)methyl]-11-pyrido[2,1-b]quinazolinone		VIURMXCKGJBPOY-UHFFFAOYSA-N	343.765	InChI=1S/C17H14ClN3O3/c18-12-2-3-14-13(9-12)17(23)21-10-11(1-4-15(21)19-14)16(22)20-5-7-24-8-6-20/h1-4,9-10H,5-8H2	C1COCCN1C(=O)C2=CN3C(=NC4=C(C3=O)C=C(C=C4)Cl)C=C2	C17H14ClN3O3				lincs	LSM-27047;	;formula	C17H14ClN3O3
chebi:28395		chebi:11089	chebi:71	chebi:18467		(+-)-trans-acenaphthene-1,2-diol		trans-1,2-dihydro-1,2-acenaphthylenediol	O[C@H]1[C@H](O)c2cccc3cccc1c23	ARGFAPRYULRPAN-VXGBXAGGSA-N	(+/-)-trans-Acenaphthene-1,2-diol	rel-(1R,2R)-1,2-dihydroacenaphthylene-1,2-diol	C12H10O2	InChI=1S/C12H10O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6,11-14H/t11-,12-/m1/s1	(+-)-trans-acenaphthene-1,2-diol	(+/-)-trans-acenaphthene-1,2-diol	186.20660				cas	2963-87-3;	;beilstein	2617351	2617350;	;kegg	C04167;	;formula	C12H10O2
chebi:351346				phenethyl isothiocyanate		163.23900	(2-Isothiocyanatoethyl)benzene	Phenylethyl isothiocyanate	Phenylaethylsenfoel	beta-phenylethyl isothiocyanate	beta-phenethyl isothiocyanate	S=C=NCCc1ccccc1	InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2	2-Phenylethyl isothiocyanate	Phenethyl mustard oil	C9H9NS	PEITC	(2-isothiocyanatoethyl)benzene	IZJDOKYDEWTZSO-UHFFFAOYSA-N				wikipedia	Phenethyl_isothiocyanate;	;beilstein	2084162;	;lincs	LSM-4926;	;formula	C9H9NS;	;cas	2257-09-2;	;reaxys	2084162;	;pmid	22174033	16800772	20371259	22351438	21815843	21702500	22308101	21712538	19376091	21739479	10636242	22266918	7562599
chebi:103103				LSM-14448		498.574	CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C=CC4=CC=CC=C4)[C@H]1N2C(=O)C5=CC=NC=C5)CO	QXUUMNXHRNLNCE-ADXHGGABSA-N	InChI=1S/C29H30N4O4/c1-2-14-31-27(35)25-22(18-34)24-17-32-23(26(25)33(24)29(37)21-12-15-30-16-13-21)11-10-20(28(32)36)9-8-19-6-4-3-5-7-19/h3-13,15-16,22,24-26,34H,2,14,17-18H2,1H3,(H,31,35)/t22-,24-,25+,26+/m0/s1	C29H30N4O4		chebi:26420	chebi:33859		lincs	LSM-14448;	;formula	C29H30N4O4
chebi:126404				N-[[(2S,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylbenzenesulfonamide		YDVGKUJDDDVPAV-KHCICDEESA-N	InChI=1S/C25H35N3O5S/c1-18-15-28(19(2)17-29)25(30)14-20-13-21(26(3)4)11-12-23(20)33-24(18)16-27(5)34(31,32)22-9-7-6-8-10-22/h6-13,18-19,24,29H,14-17H2,1-5H3/t18-,19-,24-/m1/s1	489.630	C25H35N3O5S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO		chebi:35358		lincs	LSM-37969;	;formula	C25H35N3O5S
chebi:6806				Methacycline hydrochloride		Methacycline hydrochloride	VZQARNDJLLWXGL-CCHMMTNSSA-N	Cl.CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O	InChI=1S/C22H22N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31);1H/t10-,14-,15+,17+,22+;/m1./s1	C22H22N2O8.HCl				cas	3963-95-9;	;kegg	C08029	D00849;	;formula	C22H22N2O8.HCl
chebi:82732				N-hexadecanoylsphinganine-1-phosphoethanolamine		N-palmitoyldihydroceramide-1-phosphoethanolamine	662.96430	C36H75N2O6P	BXUACRNRHHRDQP-OIDHKYIRSA-N	N-hexadecanoyldihydroceramide-1-phosphoethanolamine	N-palmitoylsphinganine-1-phosphoethanolamine	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(O)(=O)OCCN)NC(=O)CCCCCCCCCCCCCCC	2-aminoethyl (2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl hydrogen phosphate	2-aminoethyl (2S,3R)-3-hydroxy-2-(palmitoylamino)octadecyl hydrogen phosphate	InChI=1S/C36H75N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)34(33-44-45(41,42)43-32-31-37)38-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,39H,3-33,37H2,1-2H3,(H,38,40)(H,41,42)/t34-,35+/m0/s1		chebi:82734		formula	C36H75N2O6P
chebi:50575				cis-octadec-2-enoic acid		LKOVPWSSZFDYPG-MSUUIHNZSA-N	C18:1, n-16, cis	cis-Octadecen-(2)-saeure	(Z)-octadec-2-enoic acid	cis-Delta(2)-octadecenoic acid	(Z)-2-octadecenoic acid	cis-octadec-2-enoic acid	Octadec-2c-ensaeure	cis-Delta(2)-Octadecensaeure	octadec-2c-enoic acid	282.46136	C18H34O2	CCCCCCCCCCCCCCC\\C=C/C(O)=O	(2Z)-octadec-2-enoic acid	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/b17-16-	octadec-cis-2-ene-1-carboxylic acid	cis-2-octadecenoic acid	Octadec-cis-2-encarbonsaeure		chebi:50573		reaxys	1725694;	;formula	C18H34O2;	;lipid_maps_instance	LMFA01030061
chebi:34039				1,2,4-trimethylbenzene		Pseudocumol	1,3,4-Trimethylbenzene	psi-Cumene	Psi-cumene	Pseudocumene	120.19158	GWHJZXXIDMPWGX-UHFFFAOYSA-N	Cc1ccc(C)c(C)c1	1,2,4-trimethylbenzene	Uns-trimethylbenzene	C9H12	as-Trimethylbenzene	InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3	1,2,4-Trimethylbenzene		chebi:38641		wikipedia	1\,2\,4-Trimethylbenzene;	;beilstein	1903005;	;kegg	C14533;	;hmdb	HMDB13733;	;formula	C9H12;	;cas	95-63-6;	;metacyc	PSEUDOCUMENE;	;reaxys	1903005;	;pmid	9117193	12038862	9091763	12705719
chebi:31832				methyl salicylate		2-(Methoxycarbonyl)phenol	Sweet birch oil	Methyl 2-hydroxybenzoate	InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3	C8H8O3	Oil of wintergreen	Spicewood Oil	152.14730	Betula oil	2-Hydroxybenzoic acid methyl ester	Methyl o-hydroxybenzoate	methyl salicylate	Teaberry oil	OSWPMRLSEDHDFF-UHFFFAOYSA-N	Natural wintergreen oil	2-Carbomethoxyphenol	COC(=O)c1ccccc1O	Gaultheria oil		chebi:36054		wikipedia	Methyl_salicylate;	;kegg	C12305	D01087;	;formula	C8H8O3;	;cas	119-36-8;	;reaxys	971516;	;knapsack	C00030767;	;pmid	21249432	21936953	21790190	21404848	21287406	21609308	21327960
chebi:37324				7,8-dimethylbenzo[g]pteridine-2,4-dione		7,8-dimethylbenzo[g]pteridine-2,4-dione	C12H10N4O2				formula	C12H10N4O2
chebi:59235				alpha-mycolic acid		1166.09280	2-(1-hydroxy-16-{2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl}hexadecyl)hexacosanoic acid	C80H156O3	InChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-32-40-46-52-58-64-70-78(80(82)83)79(81)71-65-59-53-47-41-33-29-31-37-43-49-55-61-67-75-73-77(75)69-63-57-51-45-39-35-34-38-44-50-56-62-68-76-72-74(76)66-60-54-48-42-36-30-27-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)	CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(O)=O	PBYNMDCXAUWQCG-UHFFFAOYSA-N		chebi:25438		pmid	8917504	10553679;	;formula	C80H156O3
chebi:97359				2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide		ALHQUDNRSCILRO-VARILPKDSA-N	CCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCCC4	InChI=1S/C24H35N3O5/c1-2-10-25-22(29)13-17-12-19-18-11-16(27-24(30)26-15-6-4-3-5-7-15)8-9-20(18)32-23(19)21(14-28)31-17/h8-9,11,15,17,19,21,23,28H,2-7,10,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,19-,21+,23+/m0/s1	C24H35N3O5	445.553				lincs	LSM-8738;	;formula	C24H35N3O5
chebi:95114				(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[(2S,4R,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-3,4-dihydro-2H-1-benzopyran-4-one		CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H]([C@H](C([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O	C28H34O15	QUQPHWDTPGMPEX-RBSJMJCGSA-N	InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10?,17-,19?,21-,22+,23-,24+,25?,26?,27+,28+/m0/s1	610.562				lincs	LSM-6379;	;formula	C28H34O15
chebi:50457				diphenylfuran		C16H12O	diphenylfuran				formula	C16H12O
chebi:50494				sulfurodithioic O,O-acid		sulfurodithioic O,O-acid	HOBBGWUQJYXTQU-UHFFFAOYSA-N	InChI=1S/H2O2S3/c1-5(2,3)4/h(H2,1,2,3,4)	[H]OS(=S)(=S)O[H]	H2O2S3	130.21268		chebi:50493		formula	H2O2S3
chebi:33526				mannonate				chebi:33866		
chebi:58826				N-acetyl-beta-D-glucosamine 6-phosphate(2-)		BRGMHAYQAZFZDJ-FMDGEEDCSA-L	InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-2/t4-,5-,6-,7-,8-/m1/s1	2-acetamido-2-deoxy-beta-D-glucopyranose 6-phosphate	CC(=O)N[C@H]1[C@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O	299.17180	2-acetamido-2-deoxy-6-O-phosphonato-beta-D-glucopyranose	C8H14NO9P	N-acetyl-beta-D-glucosamine 6-phosphate				formula	C8H14NO9P
chebi:65009				indol-3-ylmethylamine		AMI	1H-indol-3-ylmethanamine	InChI=1S/C9H10N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5,10H2	NCc1c[nH]c2ccccc12	146.18910	JXYGLMATGAAIBU-UHFFFAOYSA-N	1-(1H-indol-3-yl)methanamine	C9H10N2	3-aminomethylindole				metacyc	CPD-8913;	;formula	C9H10N2;	;reaxys	4082
chebi:39006				2-(N-morpholino)ethanesulfonate		2-(morpholin-4-yl)ethanesulfonate	SXGZJKUKBWWHRA-UHFFFAOYSA-M	InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/p-1	194.22982	2-morpholin-4-ylethanesulfonate	C6H12NO4S	[O-]S(=O)(=O)CCN1CCOCC1		chebi:33554		beilstein	3668663;	;gmelin	329231;	;formula	C6H12NO4S
chebi:119317				LSM-30766		600.730	JOGVUONFALHXEE-DUELTEGESA-N	InChI=1S/C33H36N4O5S/c1-22-18-37(23(2)20-38)33(39)32-31(28-11-7-8-12-29(28)36(32)4)27-10-6-5-9-25(27)21-42-30(22)19-35(3)43(40,41)26-15-13-24(17-34)14-16-26/h5-16,22-23,30,38H,18-21H2,1-4H3/t22-,23+,30-/m1/s1	C33H36N4O5S	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C#N)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-30766;	;formula	C33H36N4O5S
chebi:118861				2-[(2S,3S,6S)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide		CC1=C(C(=NO1)C)NC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	InChI=1S/C26H28N4O5/c1-16-25(17(2)35-30-16)29-26(33)28-22-13-12-21(34-23(22)15-31)14-24(32)27-20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-13,21-23,31H,14-15H2,1-2H3,(H,27,32)(H2,28,29,33)/t21-,22+,23-/m1/s1	PFEWRFQNGBURGF-XPWALMASSA-N	476.525	C26H28N4O5				lincs	LSM-30310;	;formula	C26H28N4O5
chebi:30624		chebi:13004	chebi:57687	chebi:21063		D-mannuronate		[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O	C6H9O7	D-mannuronate	193.13150	IAJILQKETJEXLJ-MBMOQRBOSA-M	D-Mannuronate	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1		chebi:33821		cas	6906-37-2	1986-14-7;	;kegg	C02024;	;formula	C6H9O7
chebi:32119				Saphenamycin		Saphenamycin	AXHGAUSFRHOIGV-UHFFFAOYSA-N	CC(OC(=O)c1c(C)cccc1O)c1cccc2nc3c(cccc3nc12)C(O)=O	InChI=1S/C23H18N2O5/c1-12-6-3-11-18(26)19(12)23(29)30-13(2)14-7-4-9-16-20(14)24-17-10-5-8-15(22(27)28)21(17)25-16/h3-11,13,26H,1-2H3,(H,27,28)	402.400	C23H18N2O5				kegg	C12311;	;knapsack	C00018470;	;formula	C23H18N2O5
chebi:95639				1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea		InChI=1S/C26H40N8O5/c1-19-15-33(20(2)17-35)25(36)5-4-8-34-22(14-28-30-34)18-39-23(19)16-31(3)26(37)29-21-6-7-27-24(13-21)32-9-11-38-12-10-32/h6-7,13-14,19-20,23,35H,4-5,8-12,15-18H2,1-3H3,(H,27,29,37)/t19-,20-,23-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)[C@H](C)CO	544.647	C26H40N8O5	RIHXBZGHHXCGPP-TXTKFYIRSA-N		chebi:24995		lincs	LSM-7018;	;formula	C26H40N8O5
chebi:85553				9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-)		357.46380	InChI=1S/C22H30O4/c1-13(19(24)25)16-6-7-17-18-5-4-14-12-15(23)8-9-21(14,3)22(18,26)11-10-20(16,17)2/h8-9,12-13,16-18,26H,4-7,10-11H2,1-3H3,(H,24,25)/p-1/t13-,16+,17-,18-,20+,21-,22+/m0/s1	C22H29O4	HBUZRBRDIKABSC-MPITXTFFSA-M	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C)C([O-])=O	9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oate		chebi:50160		pmid	21987574;	;formula	C22H29O4
chebi:53543				poly(p-dioxane) macromolecule		(C4H8O2)n	poly(p-dioxane)	poly(oxyethyleneoxyethylene)	poly(1,4-dioxane)	PPD		chebi:53223		formula	(C4H8O2)n
chebi:88703				4-Hydroxy-5-(phenyl)-valeric acid-O-sulphate		C11H14O6S	sulfo 4-hydroxy-5-phenylpentanoate	ZCVMPBGBUWWKNR-UHFFFAOYSA-N	274.292	InChI=1S/C11H14O6S/c12-10(8-9-4-2-1-3-5-9)6-7-11(13)17-18(14,15)16/h1-5,10,12H,6-8H2,(H,14,15,16)	C=1C=C(C=CC1)CC(CCC(OS(=O)(=O)O)=O)O		chebi:29281		hmdb	HMDB59981;	;pmid	22827565;	;formula	C11H14O6S
chebi:72353				phosphatidylethanolamine 46:0		PE 46:0	C51H102NO8P	PE(46:0)	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	phosphatidylethanolamine(46:0)	888.3312		chebi:64612		formula	C51H102NO8P
chebi:105354				2,2,2-trifluoro-N-[2-(1H-indol-3-yl)ethyl]acetamide		256.224	KDFCROJYVJQVQK-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C(F)(F)F	C12H11F3N2O	InChI=1S/C12H11F3N2O/c13-12(14,15)11(18)16-6-5-8-7-17-10-4-2-1-3-9(8)10/h1-4,7,17H,5-6H2,(H,16,18)				lincs	LSM-16717;	;formula	C12H11F3N2O
chebi:59900				caspofungin acetate		(4R,5S)-5-((2-aminoethyl)amino)-N(2)-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (6-1)-peptide diacetate	CC(O)=O.CC(O)=O.[H][C@@]1(C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@]2([H])C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CCN)NC(=O)CCCCCCCCC(C)CC(C)CC	InChI=1S/C52H88N10O15.2C2H4O2/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72;2*1-2(3)4/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75);2*1H3,(H,3,4)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+;;/m1../s1	C56H96N10O19	1-[(4R,5S)-5-[(2-aminoethyl)amino]-N(2)-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-pneumocandin B0 diacetate	1213.41700	caspofungin diacetate	OGUJBRYAAJYXQP-LLXMLGLCSA-N	N-{(2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-12-[(2-aminoethyl)amino]-20-[(1R)-3-amino-1-hydroxypropyl]-23-[(1S2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,15-trihydroxy-6-[(1R)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide diacetate				cas	179463-17-3;	;drugbank	DB00520;	;kegg	D02501;	;beilstein	9184764;	;formula	C56H96N10O19
chebi:31137				5-Methyl-pyrrole-2-carboxyl-[pcp]		5-Methyl-pyrrole-2-carboxyl-[pcp]	Cc1ccc([nH]1)C(=O)S[*]	C6H6NOSR				kegg	C12484;	;formula	C6H6NOSR
chebi:118227				2-[(2R,3S,6S)-3-[[anilino(oxo)methyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridinylmethyl)acetamide		396.440	UTHIGKUIGCKQQD-QYZOEREBSA-N	InChI=1S/C21H24N4O4/c26-14-19-18(25-21(28)24-15-6-2-1-3-7-15)10-9-17(29-19)12-20(27)23-13-16-8-4-5-11-22-16/h1-11,17-19,26H,12-14H2,(H,23,27)(H2,24,25,28)/t17-,18+,19+/m1/s1	C21H24N4O4	C1=CC=C(C=C1)NC(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC=CC=N3				lincs	LSM-29676;	;formula	C21H24N4O4
chebi:45262		chebi:44670	chebi:252762	chebi:45259		6-deoxyinosine 5'-phosphate		PURINE RIBOSIDE-5'-MONOPHOSPHATE	332.20660	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2cncnc12	C10H13N4O7P	9-(beta-D-ribofuranosyl)-9H-purine 5'-(dihydrogen phosphate)	InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8-,10-/m1/s1	Phosphoric acid mono-((R)-3-hydroxy-4-(S)-hydroxy-5-(4R,6R)-purin-9-yl-tetrahydro-furan-2-ylmethyl) ester	9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine	6-deoxyinosinic acid	MCWDCZIDTUQRHK-FDDDBJFASA-N		chebi:37021		drugbank	DB03726;	;pdbechem	P5P;	;kegg	C05325;	;formula	C10H13N4O7P	332.20660
chebi:123378				1-[(2-methyl-1H-indol-3-yl)-(2-pyridinyl)methyl]-4-piperidinecarboxamide		InChI=1S/C21H24N4O/c1-14-19(16-6-2-3-7-17(16)24-14)20(18-8-4-5-11-23-18)25-12-9-15(10-13-25)21(22)26/h2-8,11,15,20,24H,9-10,12-13H2,1H3,(H2,22,26)	FMNVUAXKHPGQSN-UHFFFAOYSA-N	CC1=C(C2=CC=CC=C2N1)C(C3=CC=CC=N3)N4CCC(CC4)C(=O)N	C21H24N4O	348.442				lincs	LSM-34820;	;formula	C21H24N4O
chebi:75870				2-palmitoyl-3-oleoyl-sn-glycerol		2-hexadecanoyl-3-(9Z)-octadecenoyl-sn-glycerol	DOZKMFVMCATMEH-QEJMHMKOSA-N	CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCC\\C=C/CCCCCCCC	(2R)-3-hydroxy-2-(palmitoyloxy)propyl (9Z)-octadec-9-enoate	594.94870	(2R)-3-hydroxy-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate	C37H70O5	InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17-/t35-/m1/s1	DG[0:0/16:0/18:1(omega-9)]		chebi:75524		formula	C37H70O5
chebi:97654				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid		428.436	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)O	InChI=1S/C22H24N2O7/c1-29-14-5-2-12(3-6-14)23-22(28)24-13-4-7-18-16(8-13)17-9-15(10-20(26)27)30-19(11-25)21(17)31-18/h2-8,15,17,19,21,25H,9-11H2,1H3,(H,26,27)(H2,23,24,28)/t15-,17-,19-,21+/m1/s1	WGYNXZDTDZWEBG-WELBPKCISA-N	C22H24N2O7				lincs	LSM-9033;	;formula	C22H24N2O7
chebi:43631				(3R)-tetrahydrofuran-3-yl [(1S,2S)-1-benzyl-3-\{(2S)-2-benzyl-4-[(1R,2R)-2-(carbamoyloxy)-2,3-dihydro-1H-inden-1-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl\}-2-hydroxypropyl]carbamate		[H]O[C@@]([H])(C([H])([H])[C@@]1(N([H])C([H])=C(C1=O)[C@@]1([H])c2c([H])c([H])c([H])c([H])c2C([H])([H])[C@@]1([H])OC(=O)N([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])[C@@]([H])(N([H])C(=O)O[C@]1([H])C([H])([H])OC([H])([H])C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	C36H39N3O7	(3R)-tetrahydrofuran-3-yl [(1S,2S)-1-benzyl-3-{(2S)-2-benzyl-4-[(1R,2R)-2-(carbamoyloxy)-2,3-dihydro-1H-inden-1-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}-2-hydroxypropyl]carbamate	CARBAMIC ACID 1-{5-BENZYL-5-[2-HYDROXY-4-PHENYL-3-(TETRAHYDRO-FURAN- 3-YLOXYCARBONYLAMINO)-BUTYL]-4-OXO-4,5-DIHYDRO-1H-PYRROL-3-YL}- INDAN-2-YL ESTER	625.71088	LIIUTXFOEDWJEK-YXCXSNCSSA-N	InChI=1S/C36H39N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,21,26,29-32,38,40H,15-20,22H2,(H2,37,42)(H,39,43)/t26-,29-,30-,31+,32+,36-/m0/s1		chebi:23003		pdbechem	LGZ;	;formula	C36H39N3O7
chebi:88705				DG(15:0/15:0/0:0)		C([C@@](COC(CCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCC)=O)[H])O	Diacylglycerol	Diglyceride	DG(30:0)	540.860	DG(15:0/15:0)	DAG(30:0)	InChI=1S/C33H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-30-31(29-34)38-33(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,34H,3-30H2,1-2H3/t31-/m0/s1	Diacylglycerol(30:0)	C33H64O5	FWYXULJVROPNGE-HKBQPEDESA-N	(2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl pentadecanoate	Diacylglycerol(15:0/15:0)	1,2-Dipentadecanoyl-rac-glycerol	DAG(15:0/15:0)		chebi:18035		hmdb	HMDB07068;	;pmid	20671299;	;formula	C33H64O5
chebi:46737				amido monocarboxylic acid amide		amido monocarboxylic acid amides		chebi:37622		
chebi:63680				CMP-pseudaminate		637.48770	C22H32N5O15P	XTZJKGIMUFZFBV-STPXTTIVSA-L	InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-2/t8-,11-,12+,14-,15-,16+,17+,18-,19+,22+/m0/s1	CMP-5,7-diacetamido-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonate	[H][C@]1(O[C@](C[C@H](O)[C@@H]1NC(C)=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@@H](NC(C)=O)[C@H](C)O	CMP-pseudaminate				formula	C22H32N5O15P
chebi:18917		chebi:34059		1,3-dichloropropan-2-ol		1,3-DCP	1,3-dichloro-2-hydroxypropane	alpha,gamma-dichlorohydrin	1,3-dichloroisopropyl alcohol	1,3-dichlorohydrin	C3H6Cl2O	OC(CCl)CCl	DEWLEGDTCGBNGU-UHFFFAOYSA-N	glycerol 1,3-dichlorohydrin	1,3-dichloro-1,3-dideoxyglycerol	sym-glycerol dichlorohydrin	1,3-dichloropropan-2-ol	1,3-dichloroisopropanol	HOCH(CH2Cl)2	alpha-dichlorohydrin	2-chloro-1-(chloromethyl)ethanol	sym-dichloroisopropyl alcohol	128.98500	InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2	1,3-Dichloro-2-propanol		chebi:35681		um-bbd_compid	c0018;	;kegg	C14399;	;formula	C3H6Cl2O;	;cas	96-23-1;	;patent	RU2263656;	;pmid	19047007	19731046	17524555	12110283	20113855;	;reaxys	1732063
chebi:83377				7(1)-hydroxychlorophyll a(1-)		7(1)-hydroxychlorophyll a	908.48100	InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-29,31-33,36,40,60H,1,13-24,26,30H2,2-11H3,(H-,56,57,58,59,62);/q-2;+2/p-1/b34-25+;/t32-,33-,36+,40+;/m1./s1	GTDBMSHAERJYQW-YKKLGNEQSA-M	CCC1=C(CO)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2	C55H71MgN4O6				formula	C55H71MgN4O6
chebi:127436				(6S,7R,8R)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-(1-oxo-2-phenylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		QLTLHCXYXFRUOC-MVERNJQCSA-N	416.513	C26H28N2O3	CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CC4=CC=CC=C4	InChI=1S/C26H28N2O3/c1-18(2)8-9-19-10-12-21(13-11-19)26-22-15-27(16-25(31)28(22)23(26)17-29)24(30)14-20-6-4-3-5-7-20/h3-7,10-13,18,22-23,26,29H,14-17H2,1-2H3/t22-,23+,26-/m1/s1				lincs	LSM-38994;	;formula	C26H28N2O3
chebi:68126				2-hydroxy-6-[2-(4-hydroxyphenyl)-2-oxo-ethyl]benzoic acid		2-hydroxy-6-[2-(4-hydroxyphenyl)-2-oxoethyl]benzoic acid	C15H12O5	YIGHIFUVVSYMFG-UHFFFAOYSA-N	InChI=1S/C15H12O5/c16-11-6-4-9(5-7-11)13(18)8-10-2-1-3-12(17)14(10)15(19)20/h1-7,16-17H,8H2,(H,19,20)	OC(=O)c1c(O)cccc1CC(=O)c1ccc(O)cc1	272.25280		chebi:25389	chebi:76224		pmid	21650157;	;formula	C15H12O5;	;reaxys	21646956
chebi:49134				2-deoxy-2-((18)F)fluoro-D-glucose		2-deoxy-2-((18)F)fluoroglucose	((18)F)-2-fluoro-2-deoxy-D-glucose	2-deoxy-2-fluoro-(18)F-D-glucose	Fluorodeoxyglucose F18	2-deoxy-2-((18)F)fluoro-D-glucose	fluorine-18 fluorodeoxyglucose	(18)F fluorodeoxyglucose	2-deoxy-2-(fluoro-(18)F)-D-glucose	C6H11FO5		chebi:49137		cas	63503-12-8;	;formula	C6H11FO5
chebi:112870				4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]benzoic acid		C1=CC=C2C(=C1)NC(=N2)NN=CC3=CC=C(C=C3)C(=O)O	C15H12N4O2	280.282	InChI=1S/C15H12N4O2/c20-14(21)11-7-5-10(6-8-11)9-16-19-15-17-12-3-1-2-4-13(12)18-15/h1-9H,(H,20,21)(H2,17,18,19)	FRDPRSVGUKUCQI-UHFFFAOYSA-N				lincs	LSM-24280;	;formula	C15H12N4O2
chebi:65365				1-O-acetyl-4R,6S-britannilactone		308.36950	(4R)-4-[(3aS,4S,7aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-5-yl]pentyl acetate	InChI=1S/C17H24O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,13,15-16,19H,3,5-8H2,1-2,4H3/t9-,13-,15-,16-/m1/s1	QKUFZFLZBUSEHN-BYRYDROYSA-N	[H][C@@]12CC(C)=C([C@H](C)CCCOC(C)=O)[C@@H](O)[C@]1([H])C(=C)C(=O)O2	C17H24O5		chebi:47622	chebi:37667		reaxys	11296086;	;formula	C17H24O5;	;pmid	14969344	18926678
chebi:101676				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		454.516	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)COC	C25H30N2O6	ALLGXHRZPBERLG-ZSIZCVMNSA-N	InChI=1S/C25H30N2O6/c1-15(16-6-4-3-5-7-16)26-23(29)12-18-11-20-19-10-17(27-24(30)14-31-2)8-9-21(19)33-25(20)22(13-28)32-18/h3-10,15,18,20,22,25,28H,11-14H2,1-2H3,(H,26,29)(H,27,30)/t15-,18-,20-,22-,25+/m0/s1				lincs	LSM-13039;	;formula	C25H30N2O6
chebi:48047				salinosporamide B		(1R,4R,5S)-1-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-ethyl-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione	279.33158	InChI=1S/C15H21NO4/c1-3-10-12(18)16-15(13(19)20-14(10,15)2)11(17)9-7-5-4-6-8-9/h5,7,9-11,17H,3-4,6,8H2,1-2H3,(H,16,18)/t9-,10+,11+,14+,15+/m1/s1	[H][C@@]1(CCCC=C1)[C@H](O)[C@@]12NC(=O)[C@H](CC)[C@]1(C)OC2=O	C15H21NO4	SCJZQKFFYIGMCI-SHTIJGAHSA-N				beilstein	10184414;	;metacyc	CPD-12685;	;formula	C15H21NO4
chebi:117573				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide		InChI=1S/C30H32N2O6/c1-36-18-29(35)32-22-11-12-26-24(13-22)25-14-23(37-27(17-33)30(25)38-26)15-28(34)31-16-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-13,23,25,27,30,33H,14-18H2,1H3,(H,31,34)(H,32,35)/t23-,25+,27-,30-/m1/s1	516.586	GRQDGDFBWRYOPG-LIOQXTORSA-N	C30H32N2O6	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5				lincs	LSM-29022;	;formula	C30H32N2O6
chebi:31125				4-Demethylpremithramycinone		4-Demethylpremithramycinone	CC(=O)C1=C(O)[C@@H](O)[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C1=O	PVBMPOWPNVAEKO-KAFSRPFYSA-N	InChI=1S/C20H16O9/c1-6(21)12-17(26)15(24)10-4-8-2-7-3-9(22)5-11(23)13(7)16(25)14(8)19(28)20(10,29)18(12)27/h2-3,5,10,15,22-26,29H,4H2,1H3/t10-,15-,20+/m0/s1	C20H16O9	400.336				kegg	C12382;	;formula	C20H16O9
chebi:100127				1-(4-chlorophenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)OC[C@@H]1C)C)OC)C	C27H35ClN4O5	InChI=1S/C27H35ClN4O5/c1-6-25(33)32-14-17(2)24(36-5)15-31(4)26(34)22-12-11-21(13-23(22)37-16-18(32)3)30-27(35)29-20-9-7-19(28)8-10-20/h7-13,17-18,24H,6,14-16H2,1-5H3,(H2,29,30,35)/t17-,18+,24+/m1/s1	531.045	FPIGUEAYUNMTQH-YTZAWJCFSA-N		chebi:24995		lincs	LSM-11506;	;formula	C27H35ClN4O5
chebi:98034				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide		C23H35N3O5	BIFUFKYMXIZDEA-ZOCZFRKYSA-N	InChI=1S/C23H35N3O5/c1-15-12-24-16(2)14-31-20-11-18(25-22(27)17-7-9-30-10-8-17)5-6-19(20)23(28)26(3)13-21(15)29-4/h5-6,11,15-17,21,24H,7-10,12-14H2,1-4H3,(H,25,27)/t15-,16-,21+/m1/s1	433.542	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-9413;	;formula	C23H35N3O5
chebi:81873				12-deoxynogalonic acid		368.33680	C20H16O7	InChI=1S/C20H16O7/c1-9(21)5-14(23)17-12(8-15(24)25)7-11-6-10-3-2-4-13(22)16(10)19(26)18(11)20(17)27/h2-4,7,22,27H,5-6,8H2,1H3,(H,24,25)	CC(=O)CC(=O)c1c(CC(O)=O)cc2Cc3cccc(O)c3C(=O)c2c1O	[4,5-dihydroxy-10-oxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetic acid	YUGKGSBEHZYJDB-UHFFFAOYSA-N		chebi:3992	chebi:76224	chebi:35871		kegg	C18629;	;metacyc	CPD-17516;	;formula	C20H16O7;	;pmid	20052967
chebi:17503		chebi:7228	chebi:12478		N-acyl-D-glutamates(2-)		N-Acyl-D-glutamate	an N-acyl-D-glutamate	172.11550	C6H6NO5R	[O-]C(=O)CC[C@@H](NC([*])=O)C([O-])=O	N-acyl-D-glutamate(2-)		chebi:59876	chebi:28965		kegg	C06379;	;formula	C6H6NO5R
chebi:75885				2-pyranones		2-pyrones	alpha-pyrones	2H-pyran-2-ones	2-oxo-2H-pyrans	pyran-2-ones		chebi:18946		formula	
chebi:9654				trazodone		trazodone	InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2	Trazodone	2-(3-[4-(3-chlorophenyl)-1-piperazinyl]propyl)[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one	Clc1cccc(c1)N1CCN(CCCn2nc3ccccn3c2=O)CC1	trazodona	PHLBKPHSAVXXEF-UHFFFAOYSA-N	trazodonum	C19H22ClN5O	2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one	371.86400				wikipedia	Trazodone;	;beilstein	628010;	;lincs	LSM-3580;	;kegg	C07156	D08626;	;formula	C19H22ClN5O;	;drugbank	DB00656;	;cas	19794-93-5;	;patent	US3381009
chebi:16020		chebi:19061	chebi:643	chebi:11266		1-methyladenosine		1-Methyladenosine	Cn1cnc2n(cnc2c1=N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	C11H15N5O4	1-methyladenosine	InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1	GFYLSDSUCHVORB-IOSLPCCCSA-N	m1a	281.26790		chebi:25273		pmid	24367489	8434538	24177150;	;kegg	C02494;	;hmdb	HMDB03331;	;formula	C11H15N5O4;	;cas	15763-06-1;	;reaxys	42832;	;metacyc	1-METHYLADENOSINE
chebi:89522				Sphingosine 1-phosphate (d19:1-P)		C19H42NO5P	InChI=1S/C19H42NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)18(20)17-25-26(22,23)24/h18-19,21H,2-17,20H2,1H3,(H2,22,23,24)/t18-,19+/m0/s1	395.515	C(CCCCCCCCCCCC[C@]([C@](COP(O)(=O)O)(N)[H])(O)[H])CCC	{[(2S,3R)-2-amino-3-hydroxynonadecyl]oxy}phosphonic acid	WVBBZEILYLXGFN-RBUKOAKNSA-N				hmdb	HMDB60062;	;pmid	20671299;	;formula	C19H42NO5P
chebi:32017				Pirmenol hydrochloride		C22H30N2O.HCl	Pirmenol hydrochloride				cas	61477-94-9;	;kegg	D01785;	;formula	C22H30N2O.HCl
chebi:69146				lumutinine C		660.84420	InChI=1S/C41H48N4O4/c1-20(47)28-17-45-35-15-27-25-10-21-11-31-24-13-36-39-26(22-8-6-7-9-32(22)43(39)4)14-33(42(36)3)30(24)19-48-41(31,2)49-38(21)16-34(25)44(5)40(27)37(45)12-23(28)29(35)18-46/h6-10,16-17,20,23-24,29-31,33,35-37,46-47H,11-15,18-19H2,1-5H3/t20-,23+,24+,29+,30+,31-,33-,35-,36-,37-,41-/m0/s1	C41H48N4O4	SXCZAIMIGIIFFD-MESWFTBPSA-N	[H][C@]12Cc3c(n(C)c4cc5O[C@]6(C)OC[C@@]7([H])[C@]8([H])Cc9c(n(C)c%10ccccc9%10)[C@]([H])(C[C@@]7([H])[C@]6([H])Cc5cc34)N8C)[C@]3([H])C[C@@]([H])([C@H]1CO)C(=CN23)[C@H](C)O				pmid	22148233;	;formula	C41H48N4O4
chebi:66316				rotundifolioside I		C47H76O16	[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C=C[C@]24OC[C@@]5(CC[C@@H](C)[C@H](C)[C@@]25[H])[C@H](O)C[C@@]34C)C1(C)C	RHHWBSQGVOHKJH-ZKLLPSJOSA-N	InChI=1S/C47H76O16/c1-21-9-15-46-20-58-47(38(46)22(21)2)16-11-27-43(6)13-12-29(42(4,5)26(43)10-14-44(27,7)45(47,8)17-28(46)50)61-40-36(33(54)30(51)23(3)59-40)63-41-37(34(55)32(53)25(18-48)60-41)62-39-35(56)31(52)24(49)19-57-39/h11,16,21-41,48-56H,9-10,12-15,17-20H2,1-8H3/t21-,22+,23-,24-,25-,26+,27-,28-,29+,30+,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,43+,44-,45+,46+,47+/m1/s1	(3beta,16alpha)-16-hydroxy-13,28-epoxyurs-11-en-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-6-deoxy-beta-D-galactopyranoside	897.09670	13beta,28-epoxy-16alpha-hydroxyurs-11-en-3beta-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranoside		chebi:37407		reaxys	9468610;	;formula	C47H76O16;	;pmid	12672986
chebi:52045				2-oxo-1,2-dihydroquinoline-4-carboxylic acid		OC(=O)c1cc(=O)[nH]c2ccccc12	2-oxocinchoninic acid	189.16750	C10H7NO3	MFSHNFBQNVGXJX-UHFFFAOYSA-N	2-oxo-1,2-dihydroquinoline-4-carboxylic acid	InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)		chebi:26512		beilstein	154678;	;kegg	C16715;	;formula	C10H7NO3
chebi:86579				4-acetoxy-3-methoxy-trans-cinnamaldehyde		C12H12O4	acetylated coniferylaldehyde	4-(2-Formylvinyl)-2-methoxyphenyl acetate	InChI=1S/C12H12O4/c1-9(14)16-11-6-5-10(4-3-7-13)8-12(11)15-2/h3-8H,1-2H3/b4-3+	2-methoxy-4-[(1E)-3-oxoprop-1-en-1-yl]phenyl acetate	220.22130	VEKAJHBFBMWJKI-ONEGZZNKSA-N	COc1cc(\\C=C\\C=O)ccc1OC(C)=O		chebi:47622	chebi:25235	chebi:23245		cas	65401-83-4;	;reaxys	3136435;	;formula	C12H12O4
chebi:116488				N-(2-pyridinylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine		280.328	C15H16N6	InChI=1S/C15H16N6/c1-2-7-13-12(6-1)14(21-15(20-13)18-10-19-21)17-9-11-5-3-4-8-16-11/h3-5,8,10,17H,1-2,6-7,9H2	BMHHHRRRVQZUHU-UHFFFAOYSA-N	C1CCC2=NC3=NC=NN3C(=C2C1)NCC4=CC=CC=N4				lincs	LSM-27943;	;formula	C15H16N6
chebi:132245				(2R,3S)-glycosmisic acid		C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O	InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+/t14-,19+/m1/s1	spicatolignan B	C20H20O7	(-)-dehydrodiconiferyl acid	FHYQIQMSODIFCP-WARYXCEBSA-N	372.369	(2E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid	(-)-DCA C		chebi:91209		pmid	26362985	17701560;	;cba	368656;	;formula	C20H20O7;	;metacyc	CPD-17077;	;knapsack	C00039281;	;reaxys	22023630
chebi:110287				2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		PIVZJJFMUFHLSR-OLTCJGHMSA-N	InChI=1S/C26H26FN3O6S/c27-17-1-4-20(5-2-17)37(33,34)30-18-3-6-23-21(11-18)22-12-19(35-24(15-31)26(22)36-23)13-25(32)29-14-16-7-9-28-10-8-16/h1-11,19,22,24,26,30-31H,12-15H2,(H,29,32)/t19-,22+,24-,26-/m1/s1	527.567	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=NC=C5	C26H26FN3O6S		chebi:35358		lincs	LSM-21736;	;formula	C26H26FN3O6S
chebi:51988				tetrabutylammonium chloride		277.91700	C16H36ClN	[Cl-].CCCC[N+](CCCC)(CCCC)CCCC	N,N,N-tributyl-1-butanaminium chloride	InChI=1S/C16H36N.ClH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1	N,N,N-tributylbutan-1-aminium chloride	NHGXDBSUJJNIRV-UHFFFAOYSA-M	tetra-N-butylammonium chloride				beilstein	3571227;	;formula	C16H36ClN;	;gmelin	10839;	;cas	1112-67-0;	;pmid	24677262;	;reaxys	3571227
chebi:27683		chebi:19599	chebi:1118		2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid		180.15740	InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,10-11H,(H,12,13)/b8-5-	2-hydroxy-3-(4-hydroxyphenyl)propenoic acid	4,alpha-dihydroxycinnamic acid	C9H8O4	OC(=O)C(\\O)=C\\c1ccc(O)cc1	GQYBCIHRWMPOOF-YVMONPNESA-N	2-hydroxy-3-(4-hydroxyphenyl)acrylic acid		chebi:49302		beilstein	2363632;	;kegg	C05350;	;reaxys	2363632;	;formula	C9H8O4
chebi:130287				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C33H47N5O9S2/c1-23-18-38(24(2)21-39)33(40)29-17-26(35-48(41,42)32-20-36(4)22-34-32)10-15-30(29)47-25(3)9-7-8-16-46-31(23)19-37(5)49(43,44)28-13-11-27(45-6)12-14-28/h10-15,17,20,22-25,31,35,39H,7-9,16,18-19,21H2,1-6H3/t23-,24+,25+,31+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC	C33H47N5O9S2	SFUGSXPFEQWGAS-HSFWNXDSSA-N	721.888		chebi:24995		lincs	LSM-41836;	;formula	C33H47N5O9S2
chebi:8462				promethazine hydrochloride		Phenergan	C17H21ClN2S	InChI=1S/C17H20N2S.ClH/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;/h4-11,13H,12H2,1-3H3;1H	N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine hydrochloride	10-(2-Dimethylamino-1-propyl)phenothiazine hydrochloride	C17H20N2S.HCl	320.88000	(+-)-10-(2-(Dimethylamino)propyl)phenothiazine monohydrochloride	promethazine HCl	Fenergan	N-(2'-dimethylamino-2'-methyl)ethylphenothiazine hydrochloride	N-(2-dimethylaminopropyl-1)phenothiazine hydrochloride	XXPDBLUZJRXNNZ-UHFFFAOYSA-N	Cl.CC(CN1c2ccccc2Sc2ccccc12)N(C)C	10-(3-Dimethylaminoisopropyl)phenothiazine hydrochloride				cas	58-33-3;	;kegg	D00480;	;formula	C17H20N2S.HCl	C17H21ClN2S;	;beilstein	4166397;	;drugbank	DB01069;	;pmid	6196640	22119804	21871787	20541454	22346617	21788155	21134682	21125640;	;reaxys	4166397
chebi:29260				phosphinous acid		InChI=1S/H3OP/c1-2/h1H,2H2	[H]OP([H])[H]	dihydridohydroxidophosphorus	49.99698	RYIOLWQRQXDECZ-UHFFFAOYSA-N	[PH2(OH)]	phosphinous acid	HPH2O	H3OP				gmelin	48947;	;formula	H3OP
chebi:49158				(6S,9S)-vomifoliol		C[C@H](O)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C	C13H20O3	InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1	KPQMCAKZRXOZLB-ZOLRFCATSA-N	(4S)-4-hydroxy-4-[(1E,3S)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one	224.29610		chebi:49156		beilstein	2331903;	;formula	C13H20O3
chebi:116828				2-(4-methoxyphenyl)-5-(2-methylpropylthio)-1,3,4-oxadiazole		InChI=1S/C13H16N2O2S/c1-9(2)8-18-13-15-14-12(17-13)10-4-6-11(16-3)7-5-10/h4-7,9H,8H2,1-3H3	264.345	C13H16N2O2S	CC(C)CSC1=NN=C(O1)C2=CC=C(C=C2)OC	FVYHWIBDYLBPNW-UHFFFAOYSA-N		chebi:51683		lincs	LSM-28279;	;formula	C13H16N2O2S
chebi:88849				2-Methylheptane		JVSWJIKNEAIKJW-UHFFFAOYSA-N	C8H18	114.229	CCCCCC(C)C	2-methylheptane	InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3		chebi:18310		wikipedia	2-Methylheptane;	;hmdb	HMDB61915;	;pmid	14458231	18903727	5632523	24421258	20265812	14953537	5632522	5136846;	;formula	C8H18
chebi:114229				N-[[(4,6-dimethyl-2-pyrimidinyl)amino]-sulfanylidenemethyl]benzamide		OXVLEIAERHXYHU-UHFFFAOYSA-N	InChI=1S/C14H14N4OS/c1-9-8-10(2)16-13(15-9)18-14(20)17-12(19)11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,15,16,17,18,19,20)	CC1=CC(=NC(=N1)NC(=S)NC(=O)C2=CC=CC=C2)C	C14H14N4OS	286.354		chebi:22723		lincs	LSM-25690;	;formula	C14H14N4OS
chebi:117696				1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C33H48N4O7/c1-6-14-36(5)19-31-22(2)18-37(23(3)20-38)32(39)27-16-25(10-12-28(27)44-24(4)9-7-8-15-41-31)34-33(40)35-26-11-13-29-30(17-26)43-21-42-29/h10-13,16-17,22-24,31,38H,6-9,14-15,18-21H2,1-5H3,(H2,34,35,40)/t22-,23+,24+,31+/m0/s1	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H](CCCCO1)C)[C@H](C)CO)C	C33H48N4O7	XLNHBFSEXGTYPK-GPYNCYNASA-N	612.758		chebi:24995		lincs	LSM-29145;	;formula	C33H48N4O7
chebi:69560				lobophytumin B		288.46750	WCPMPLJZWAHSJJ-SILMOEHZSA-N	InChI=1S/C20H32O/c1-15(2)13-20(21)14-18(5)19-11-9-16(3)7-6-8-17(4)10-12-19/h8-9,11,15,18-19H,3,6-7,10,12-14H2,1-2,4-5H3/b11-9+,17-8+/t18?,19-/m1/s1	C20H32O	CC(C)CC(=O)CC(C)[C@H]1CCC(C)=CCCC(=C)\\C=C\\1	2-methyl-6-[(1R,2E)-8-methyl-4-methylidenecyclodeca-2,7-dien-1-yl]heptan-4-one		chebi:17087		pmid	21954851;	;formula	C20H32O;	;reaxys	21975506
chebi:90726				3-oxoacyl-CoA(4-)		3-oxoacyl-CoA	C24H33N7O18P3SR	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(=O)*)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	832.543		chebi:58342		formula	C24H33N7O18P3SR
chebi:109659				4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1H-quinoline-3-carboxaldehyde		RRUNZPUDYVIFGJ-UHFFFAOYSA-N	352.385	C20H20N2O4	InChI=1S/C20H20N2O4/c1-25-17-8-7-13(11-18(17)26-2)9-10-21-19-14-5-3-4-6-16(14)22-20(24)15(19)12-23/h3-8,11-12H,9-10H2,1-2H3,(H2,21,22,24)	COC1=C(C=C(C=C1)CCNC2=C(C(=O)NC3=CC=CC=C32)C=O)OC				lincs	LSM-21087;	;formula	C20H20N2O4
chebi:43035				(R)-hydratropic acid		InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m1/s1	(2R)-2-phenylpropanoic acid	(-)-Hydratropasaeure	C9H10O2	YPGCWEMNNLXISK-SSDOTTSWSA-N	C[C@@H](C(O)=O)c1ccccc1	150.17450	(-)-hydratropic acid	(R)-2-phenylpropanoic acid	R-2-PHENYL-PROPRIONIC ACID	(R)-alpha-methylbenzeneacetic acid		chebi:48526		cas	7782-26-5;	;pdbechem	GRO;	;formula	C9H10O2;	;gmelin	2404653;	;beilstein	3588791	2207688;	;pmid	8068495	12437340;	;reaxys	2207688
chebi:117935				2-[(2S,3R,6S)-3-[[(cyclohexylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(phenylmethyl)acetamide		C1CCC(CC1)NC(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC=CC=C3	HHODKCKBDGVCKH-VAMGGRTRSA-N	InChI=1S/C22H31N3O4/c26-15-20-19(25-22(28)24-17-9-5-2-6-10-17)12-11-18(29-20)13-21(27)23-14-16-7-3-1-4-8-16/h1,3-4,7-8,11-12,17-20,26H,2,5-6,9-10,13-15H2,(H,23,27)(H2,24,25,28)/t18-,19-,20-/m1/s1	401.500	C22H31N3O4				lincs	LSM-29384;	;formula	C22H31N3O4
chebi:92380				2-[5-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenyl-4-pyrazolyl]methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]ethanesulfonic acid		C28H22ClN3O5S3	InChI=1S/C28H22ClN3O5S3/c29-22-10-6-19(7-11-22)18-37-24-12-8-20(9-13-24)26-21(17-32(30-26)23-4-2-1-3-5-23)16-25-27(33)31(28(38)39-25)14-15-40(34,35)36/h1-13,16-17H,14-15,18H2,(H,34,35,36)	UEMVHDDFBLKUGI-UHFFFAOYSA-N	612.144	C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)OCC4=CC=C(C=C4)Cl)C=C5C(=O)N(C(=S)S5)CCS(=O)(=O)O				lincs	LSM-2467;	;formula	C28H22ClN3O5S3
chebi:48934				(-)-piperitone		152.23340	(6R)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one	(6R)-3-methyl-6-(1-methylethyl)-2-cyclohexen-1-one	l-piperitone	(R)-6-(Isopropyl)-3-methylcyclohex-2-en-1-one	C10H16O	CC(C)[C@H]1CCC(C)=CC1=O	YSTPAHQEHQSRJD-SECBINFHSA-N	(6R)-6-isopropyl-3-methylcyclohex-2-en-1-one	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m1/s1		chebi:48933		beilstein	2206720;	;cas	4573-50-6;	;formula	C10H16O
chebi:107987				4-[[[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-4-yl]-oxomethyl]amino]-1-piperidinecarboxylic acid ethyl ester		XINSMRKQRPCGCW-UHFFFAOYSA-N	437.489	C24H27N3O5	CCOC(=O)N1CCC(CC1)NC(=O)C2=C3C(=CC=C2)CN(C3=O)C4=CC=C(C=C4)OC	InChI=1S/C24H27N3O5/c1-3-32-24(30)26-13-11-17(12-14-26)25-22(28)20-6-4-5-16-15-27(23(29)21(16)20)18-7-9-19(31-2)10-8-18/h4-10,17H,3,11-15H2,1-2H3,(H,25,28)				lincs	LSM-19364;	;formula	C24H27N3O5
chebi:3451				Casimiroedine		Casimiroedine	CN(CCc1cn(cn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)\\C=C\\c1ccccc1	InChI=1S/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+/t16-,18-,19+,20-,21-/m1/s1	CSFQQZOIHVWGMN-BBAXEOEJSA-N	417.456	C21H27N3O6		chebi:23247		cas	5853-02-1;	;kegg	C10577;	;knapsack	C00002321;	;formula	C21H27N3O6
chebi:35542				5beta-cardanolide		AQARKTASOBROAE-KPSWSRIPSA-N	InChI=1S/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16-,17-,18+,19+,20-,22-,23+/m0/s1	[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C	344.53074	C23H36O2	5beta-cardanolide		chebi:35543		formula	C23H36O2
chebi:47281				(2S)-1-\{4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy\}-3-(dimethylamino)propan-2-ol		(2S)-1-{4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy}-3-(dimethylamino)propan-2-ol	C21H24BrN5O2	[H]O[C@]([H])(C([H])([H])Oc1c([H])c([H])c(N([H])c2nc([H])c(Br)c(n2)N([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]	458.35176	InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m0/s1	(2S)-1-(4-{[5-bromo-4-(phenylamino)pyrimidin-2-yl]amino}phenoxy)-3-(dimethylamino)propan-2-ol	MEIJADBULOETOV-KRWDZBQOSA-N				pdbechem	BWP;	;formula	C21H24BrN5O2
chebi:96190				1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		508.614	InChI=1S/C27H36N6O4/c1-19-15-32(20(2)17-34)26(35)12-7-13-33-22(14-28-30-33)18-37-25(19)16-31(3)27(36)29-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,14,19-20,25,34H,7,12-13,15-18H2,1-3H3,(H,29,36)/t19-,20+,25+/m0/s1	C27H36N6O4	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO	BDQCUWSGKZTQJJ-WZOHSFFVSA-N		chebi:24995		lincs	LSM-7569;	;formula	C27H36N6O4
chebi:101339				LSM-12704		593.711	InChI=1S/C32H36FN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(27-14-7-8-15-28(27)35(31)4)26-13-6-5-10-23(26)20-41-29(21)18-34(3)42(39,40)25-12-9-11-24(33)16-25/h5-16,21-22,29,37H,17-20H2,1-4H3/t21-,22+,29+/m0/s1	C32H36FN3O5S	QBEIQJOXWRLXRW-DKGMKSHISA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)F)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:46867		lincs	LSM-12704;	;formula	C32H36FN3O5S
chebi:85899				4-pregnen-3beta-ol-20-one		316.47760	C21H32O2	3beta-hydroxypregn-4-ene-20-one	QWVWXRKHAXWWSV-QGVNFLHTSA-N	CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	(3beta)-3-hydroxypregn-4-en-20-one	InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,15-19,23H,4-11H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1		chebi:36836	chebi:36885		pmid	12574203;	;formula	C21H32O2;	;reaxys	3102811
chebi:80600				2H-Dibenz[b,f]azepin-2-one		InChI=1S/C14H9NO/c16-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)15-14/h1-9H	O=c1ccc2nc3ccccc3ccc2c1	CVKDTTCYQAJIAC-UHFFFAOYSA-N	207.22740	C14H9NO				kegg	C16605;	;formula	C14H9NO
chebi:17391		chebi:12095	chebi:2105	chebi:20534		5-O-(indol-3-ylacetyl)-myo-inositol D-galactoside		InChI=1S/C22H29NO12/c24-7-11-13(26)14(27)18(31)22(33-11)35-21-17(30)15(28)16(29)20(19(21)32)34-12(25)5-8-6-23-10-4-2-1-3-9(8)10/h1-4,6,11,13-24,26-32H,5,7H2/t11-,13+,14+,15-,16+,17+,18-,19-,20+,21-,22?/m1/s1	VHFRZSJSHFOBOM-AJQUYQQFSA-N	OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@H](O)[C@H](OC(=O)Cc3c[nH]c4ccccc34)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	(1S,2S,3R,4S,5S,6S)-3-(D-galactopyranosyloxy)-2,4,5,6-tetrahydroxycyclohexyl 1H-indol-3-ylacetate	5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside	499.46520	C22H29NO12				kegg	C04695;	;formula	C22H29NO12
chebi:23468				cyclohexadienecarboxylic acid		cyclohexadienecarboxylic acids		chebi:25384		formula	
chebi:120449				N-(1-ethyl-6-methyl-3-pyrazolo[3,4-b]quinolinyl)-4-pyridinecarboxamide		C19H17N5O	LCPGYLGLIXXEQG-UHFFFAOYSA-N	331.372	InChI=1S/C19H17N5O/c1-3-24-18-15(11-14-10-12(2)4-5-16(14)21-18)17(23-24)22-19(25)13-6-8-20-9-7-13/h4-11H,3H2,1-2H3,(H,22,23,25)	CCN1C2=C(C=C3C=C(C=CC3=N2)C)C(=N1)NC(=O)C4=CC=NC=C4				lincs	LSM-31892;	;formula	C19H17N5O
chebi:98177				(2R,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-1,3-thiazol-2-yl)azetidine-2-carbonitrile		InChI=1S/C25H23N3OS/c26-14-22-24(20-12-10-18(11-13-20)17-6-4-5-7-17)23(15-29)28(22)25-27-21(16-30-25)19-8-2-1-3-9-19/h1-3,6,8-13,16,22-24,29H,4-5,7,15H2/t22-,23-,24-/m0/s1	C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@H]3C#N)C4=NC(=CS4)C5=CC=CC=C5)CO	C25H23N3OS	YWUOOJZCEOJKLU-HJOGWXRNSA-N	413.537				lincs	LSM-9556;	;formula	C25H23N3OS
chebi:57497				dolichyl diphosphate(3-)		517.55220	C20H35O7P2(C5H8)n	dolichyl diphosphate	alpha-(3-methylbut-2-en-1-yl)-omega-(4-{[hydroxy(phosphononatoxy)phosphonato]oxy}-2-methylbutyl)poly[(2E)-2-methylbut-2-ene-1,4-diyl]	dolichyl diphosphate trianion				formula	C20H35O7P2(C5H8)n
chebi:114769				4-nitro-N-[1-(2-oxo-1-benzopyran-3-yl)ethylideneamino]benzamide		CC(=NNC(=O)C1=CC=C(C=C1)[N+](=O)[O-])C2=CC3=CC=CC=C3OC2=O	KRNSWEKBTTUMQG-UHFFFAOYSA-N	351.314	C18H13N3O5	InChI=1S/C18H13N3O5/c1-11(15-10-13-4-2-3-5-16(13)26-18(15)23)19-20-17(22)12-6-8-14(9-7-12)21(24)25/h2-10H,1H3,(H,20,22)				lincs	LSM-26231;	;formula	C18H13N3O5
chebi:46151				N-(trans-4'-nitro-4-stilbenyl)-N-methyl-5-aminopentanoic acid		InChI=1S/C20H22N2O4/c1-21(15-3-2-4-20(23)24)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)22(25)26/h5-14H,2-4,15H2,1H3,(H,23,24)/b6-5+	5-(methyl{4-[(E)-2-(4-nitrophenyl)vinyl]phenyl}amino)pentanoic acid	5-(methyl{4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl}amino)pentanoic acid	CN(CCCCC(O)=O)c1ccc(cc1)\\C=C\\c1ccc(cc1)[N+]([O-])=O	C20H22N2O4	354.39970	QLLZAVDYYAQESE-AATRIKPKSA-N		chebi:32876	chebi:25384		beilstein	7102402;	;pdb	2G2R;	;pmid	17089439;	;formula	C20H22N2O4;	;drugbank	DB08635
chebi:108577				6-methyl-5-[2-(2-methylphenoxy)ethyl]-2-sulfanylidene-1H-pyrimidin-4-one		CC1=CC=CC=C1OCCC2=C(NC(=S)NC2=O)C	InChI=1S/C14H16N2O2S/c1-9-5-3-4-6-12(9)18-8-7-11-10(2)15-14(19)16-13(11)17/h3-6H,7-8H2,1-2H3,(H2,15,16,17,19)	C14H16N2O2S	UNHSRUZIDVVZJL-UHFFFAOYSA-N	276.356		chebi:35618		lincs	LSM-19951;	;formula	C14H16N2O2S
chebi:8279				Podolide		CC(C)[C@H]1OC(=O)C=C2[C@@]11O[C@@H]1[C@H]1OC(=O)[C@@]3(C)C=CC[C@@]2(C)[C@@H]13	330.376	InChI=1S/C19H22O5/c1-9(2)14-19-10(8-11(20)22-14)17(3)6-5-7-18(4)13(17)12(15(19)24-19)23-16(18)21/h5,7-9,12-15H,6H2,1-4H3/t12-,13+,14+,15+,17+,18-,19+/m0/s1	NGMZHPQMBVXJMC-DXNUVPBBSA-N	Podolide	C19H22O5				cas	55786-36-2;	;kegg	C09173;	;knapsack	C00000275;	;formula	C19H22O5
chebi:101690				LSM-13053		SHOKCNHESYLQAS-CZBREUMFSA-N	557.103	C29H33ClN2O5S	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO	InChI=1S/C29H33ClN2O5S/c1-20-16-32(21(2)18-33)29(34)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-37-28(20)17-31(3)38(35,36)24-14-12-23(30)13-15-24/h4-15,20-21,28,33H,16-19H2,1-3H3/t20-,21-,28-/m0/s1		chebi:35358		lincs	LSM-13053;	;formula	C29H33ClN2O5S
chebi:60695				3-trifluoromethylbenzoic acid		3-TFMBA	InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)	C8H5F3O2	3-carboxybenzotrifluoride	OC(=O)c1cccc(c1)C(F)(F)F	m-(trifluoromethyl)benzoic acid	alpha,alpha,alpha-trifluoro-m-toluic acid	190.11930	FQXQBFUUVCDIRK-UHFFFAOYSA-N	m-(trifluoroformyl)benzoic acid	3-trifluoromethyl-benzoic acid	alpha,alpha,alpha-Trifluoro-m-toluic acid	3-(trifluoromethyl)benzoic acid		chebi:22723		cas	454-92-2;	;reaxys	2049239;	;formula	C8H5F3O2;	;pmid	532219
chebi:18256		chebi:20366	chebi:1935		4-formylbenzenesulfonic acid		XSAOGXMGZVFIIE-UHFFFAOYSA-N	[H]C(=O)c1ccc(cc1)S(O)(=O)=O	InChI=1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)	4-formylbenzenesulfonic acid	4-Sulfobenzaldehyde	4-Formylbenzenesulfonate	p-formylbenzenesulphonic acid	C7H6O4S	186.18614		chebi:33555		beilstein	2718823;	;cas	5363-54-2;	;kegg	C06679;	;formula	C7H6O4S
chebi:111787				1-cyclohexyl-3-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C)[C@H](C)CO	C24H38N4O4	446.584	InChI=1S/C24H38N4O4/c1-16-13-28(17(2)15-29)23(30)20-12-19(10-11-21(20)32-22(16)14-27(3)4)26-24(31)25-18-8-6-5-7-9-18/h10-12,16-18,22,29H,5-9,13-15H2,1-4H3,(H2,25,26,31)/t16-,17+,22-/m0/s1	VXFJIZOVTNBNAE-JKSBSHDWSA-N		chebi:35618		lincs	LSM-23200;	;formula	C24H38N4O4
chebi:124167				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide		InChI=1S/C28H36N4O4/c1-18-15-32(19(2)17-33)28(35)13-20-11-22(9-10-25(20)36-26(18)14-29-3)30-27(34)12-21-16-31(4)24-8-6-5-7-23(21)24/h5-11,16,18-19,26,29,33H,12-15,17H2,1-4H3,(H,30,34)/t18-,19-,26-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CNC)[C@@H](C)CO	C28H36N4O4	492.611	HWLKGEICWASWGJ-DGUDUIIESA-N				lincs	LSM-35609;	;formula	C28H36N4O4
chebi:84408				cleistanthin C		9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1,3-dihydronaphtho[2,3-c]furan-4-yl 4-O-(2,3-di-O-methyl-beta-D-xylopyranosyl)-beta-D-glucopyranoside	CO[C@H]1[C@H](O)CO[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Oc3c4COC(=O)c4c(-c4ccc5OCOc5c4)c4cc(OC)c(OC)cc34)O[C@@H]2CO)[C@@H]1OC	702.65590	SOUKMFVXMWFSFB-ZQJLHNCHSA-N	C34H38O16	InChI=1S/C34H38O16/c1-40-20-8-15-16(9-21(20)41-2)28(17-11-44-32(39)25(17)24(15)14-5-6-19-22(7-14)47-13-46-19)49-33-27(38)26(37)30(23(10-35)48-33)50-34-31(43-4)29(42-3)18(36)12-45-34/h5-9,18,23,26-27,29-31,33-38H,10-13H2,1-4H3/t18-,23-,26-,27-,29+,30-,31-,33+,34+/m1/s1		chebi:84406		cas	57576-58-6;	;reaxys	5214311;	;knapsack	C00031682;	;formula	C34H38O16;	;pmid	14600376
chebi:100610				2-fluoro-N-[(2R,3S)-4-[[(2R)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methylbenzamide		NDGBDPWBOPYDPZ-YYDVJCTNSA-N	C24H33FN2O5S	InChI=1S/C24H33FN2O5S/c1-17-10-12-20(13-11-17)33(30,31)27(19(3)16-28)14-18(2)23(32-5)15-26(4)24(29)21-8-6-7-9-22(21)25/h6-13,18-19,23,28H,14-16H2,1-5H3/t18-,19+,23-/m0/s1	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H](C)[C@H](CN(C)C(=O)C2=CC=CC=C2F)OC)[C@H](C)CO	480.595		chebi:35358		lincs	LSM-11984;	;formula	C24H33FN2O5S
chebi:92099				3-[[4-(4-chlorophenyl)-1-piperazinyl]methyl]-1H-pyrrolo[2,3-b]pyridine		C18H19ClN4	OGJGQVFWEPNYSB-UHFFFAOYSA-N	C1CN(CCN1CC2=CNC3=C2C=CC=N3)C4=CC=C(C=C4)Cl	InChI=1S/C18H19ClN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)	326.824				lincs	LSM-2098;	;formula	C18H19ClN4
chebi:35114				3-isopropylmalic acid		RNQHMTFBUSSBJQ-UHFFFAOYSA-N	InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)	C7H12O5	2-hydroxy-3-isopropylsuccinic acid	CC(C)C(C(O)C(O)=O)C(O)=O	176.16718	3-carboxy-2-hydroxy-4-methylpentanoic acid	2-hydroxy-3-(propan-2-yl)butanedioic acid		chebi:50263		drugbank	DB04279;	;formula	C7H12O5
chebi:124591				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-thiophenesulfonamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CS3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	563.775	VFSZYRACWGUUJQ-LZCXECNNSA-N	C28H41N3O5S2	InChI=1S/C28H41N3O5S2/c1-20-16-31(21(2)19-32)27(33)15-23-14-24(29-38(34,35)28-10-7-13-37-28)11-12-25(23)36-26(20)18-30(3)17-22-8-5-4-6-9-22/h7,10-14,20-22,26,29,32H,4-6,8-9,15-19H2,1-3H3/t20-,21+,26+/m0/s1		chebi:35358		lincs	LSM-36033;	;formula	C28H41N3O5S2
chebi:113412				1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		XVJRXGRWNAMAGP-FHAGJXEFSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)N=N2)[C@H](C)CO	508.614	InChI=1S/C27H36N6O4/c1-19-14-33(20(2)17-34)26(35)12-7-13-32-15-22(29-30-32)18-37-25(19)16-31(3)27(36)28-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,15,19-20,25,34H,7,12-14,16-18H2,1-3H3,(H,28,36)/t19-,20-,25+/m1/s1	C27H36N6O4		chebi:24995		lincs	LSM-24822;	;formula	C27H36N6O4
chebi:103618				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		610.785	InChI=1S/C34H50N4O6/c1-23(2)35-34(42)37(6)21-31-24(3)20-38(25(4)22-39)33(41)29-19-28(36-32(40)18-27-13-8-7-9-14-27)15-16-30(29)44-26(5)12-10-11-17-43-31/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H,35,42)(H,36,40)/t24-,25-,26+,31+/m1/s1	JEEWDARUSPNTGW-PCEYSVKOSA-N	C34H50N4O6	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14962;	;formula	C34H50N4O6
chebi:111018				4-(dimethylamino)-N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		548.759	C30H52N4O5	InChI=1S/C30H52N4O5/c1-22-19-34(23(2)21-35)30(37)26-18-25(32(6)7)14-15-27(26)39-24(3)12-9-10-17-38-28(22)20-33(8)29(36)13-11-16-31(4)5/h14-15,18,22-24,28,35H,9-13,16-17,19-21H2,1-8H3/t22-,23+,24+,28-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	FCDOAUZTELHSSL-YIIHUHPWSA-N		chebi:24995		lincs	LSM-22461;	;formula	C30H52N4O5
chebi:133471				pyroglutamine(1+)		129.137	2,6-dioxopiperidin-3-aminium	NPWMTBZSRRLQNJ-UHFFFAOYSA-O	3-azaniumyl-1,6-dioxopiperidine	C1(NC(C(CC1)[NH3+])=O)=O	alpha-azaniumylglutarimide	InChI=1S/C5H8N2O2/c6-3-1-2-4(8)7-5(3)9/h3H,1-2,6H2,(H,7,8,9)/p+1	alpha-aminoglutarimide(1+)	C5H9N2O2		chebi:65296		formula	C5H9N2O2
chebi:101890				N-[(4S,7S,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2,2,2-trifluoroethanesulfonamide		IQLGILJFFYEPBE-AXHZCLLHSA-N	C26H40F3N3O5S	InChI=1S/C26H40F3N3O5S/c1-18-13-32(14-20-8-6-5-7-9-20)19(2)16-37-23-11-10-21(30-38(34,35)17-26(27,28)29)12-22(23)25(33)31(3)15-24(18)36-4/h10-12,18-20,24,30H,5-9,13-17H2,1-4H3/t18-,19-,24+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3	563.675		chebi:24995		lincs	LSM-13251;	;formula	C26H40F3N3O5S
chebi:125577				LSM-37112		C1=CC(=CN=C1)C2=CC=C(C=C2)C=NNC(=O)CCCCCC(=O)NO	InChI=1S/C19H22N4O3/c24-18(6-2-1-3-7-19(25)23-26)22-21-13-15-8-10-16(11-9-15)17-5-4-12-20-14-17/h4-5,8-14,26H,1-3,6-7H2,(H,22,24)(H,23,25)	C19H22N4O3	SOSXJHXYTVYMTE-UHFFFAOYSA-N	354.404				lincs	LSM-37112;	;formula	C19H22N4O3
chebi:67530				prenylcandidusin A		COc1cc(-c2ccc(O)c(CC=C(C)C)c2)c(OC)c2oc3cc(O)c(O)cc3c12	BNLTUQWJGCSQHG-UHFFFAOYSA-N	7-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-6,9-dimethoxydibenzo[b,d]furan-2,3-diol	420.45450	C25H24O6	InChI=1S/C25H24O6/c1-13(2)5-6-15-9-14(7-8-18(15)26)16-11-22(29-3)23-17-10-19(27)20(28)12-21(17)31-25(23)24(16)30-4/h5,7-12,26-28H,6H2,1-4H3		chebi:35618		reaxys	21577516;	;formula	C25H24O6;	;pmid	21486068
chebi:128733				[(1S)-1-(hydroxymethyl)-7-methoxy-1'-methylsulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-(4-oxanyl)methanone		491.602	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)S(=O)(=O)C)C(=O)C5CCOCC5)CO	InChI=1S/C24H33N3O6S/c1-32-17-3-4-18-19(13-17)25-22-20(14-28)27(23(29)16-5-11-33-12-6-16)15-24(21(18)22)7-9-26(10-8-24)34(2,30)31/h3-4,13,16,20,25,28H,5-12,14-15H2,1-2H3/t20-/m1/s1	C24H33N3O6S	OSCUPXLIQKAFLS-HXUWFJFHSA-N				lincs	LSM-40287;	;formula	C24H33N3O6S
chebi:96407				3-[[[(4S,5R)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		FZGPYLHWXNIREJ-ISCCLHIJSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)[C@H](C)CO	InChI=1S/C29H38N2O6S/c1-20-16-31(21(2)19-32)38(35,36)28-13-12-24(23-9-5-4-6-10-23)15-26(28)37-27(20)18-30(3)17-22-8-7-11-25(14-22)29(33)34/h7-9,11-15,20-21,27,32H,4-6,10,16-19H2,1-3H3,(H,33,34)/t20-,21+,27-/m0/s1	542.689	C29H38N2O6S		chebi:22723		lincs	LSM-7786;	;formula	C29H38N2O6S
chebi:100673				LSM-12047		GTRXSASKUSVSHJ-BXOOBUKZSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)[C@@H](C)CO	C30H36N2O6S	552.684	InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)28-15-8-7-14-27(28)26-13-6-5-10-23(26)20-38-29(21)18-31(3)39(35,36)25-12-9-11-24(16-25)37-4/h5-16,21-22,29,33H,17-20H2,1-4H3/t21-,22+,29+/m1/s1		chebi:35358		lincs	LSM-12047;	;formula	C30H36N2O6S
chebi:57754				trans-5-O-caffeoyl-D-quinate		CWVRJTMFETXNAD-NXLLHMKUSA-M	(1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylate	trans-5-O-caffeoyl-D-quinate anion	[H][C@]1(O)[C@H](O)C[C@@](O)(C[C@H]1OC(=O)\\C=C\\c1ccc(O)c(O)c1)C([O-])=O	1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylate	InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14+,16-/m1/s1	C16H17O9	353.30080		chebi:36059		beilstein	8082347;	;formula	C16H17O9
chebi:64270				cyclic dehypoxanthinylfutalosinate(1-)		InChI=1S/C14H14O7/c15-9-3-4-14(11(17)10(16)13(20)21-14)8-2-1-6(12(18)19)5-7(8)9/h1-2,5,10-11,13,16-17,20H,3-4H2,(H,18,19)/p-1/t10-,11+,13?,14-/m1/s1	cyclic dehypoxanthinylfutalosinate	OC1O[C@@]2(CCC(=O)c3cc(ccc23)C([O-])=O)[C@@H](O)[C@H]1O	BAUPPZJHTWBQAS-ZZWXXDIBSA-M	293.24880	(2R,3S,4R)-3,4,5-trihydroxy-4'-oxo-3',4,4',5-tetrahydro-2'H,3H-spiro[furan-2,1'-naphthalene]-6'-carboxylate	C14H13O7		chebi:22718		metacyc	CPD-11419;	;formula	C14H13O7
chebi:57540				NAD(1-)		BAWFJGJZGIEFAR-NNYOXOHSSA-M	C21H26N7O14P2	662.41720	NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	NAD(+)	NAD anion	adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] diphosphate}	InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1				beilstein	3868403;	;gmelin	684342;	;formula	C21H26N7O14P2
chebi:65417				(+)-aplysinillin		804.07500	C23H24Br4N4O8	ONDRQQMSEBCZNC-XXYODPDXSA-N	COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCNC(=O)C2=NO[C@]3(C2)C=C(Br)C(=O)[C@H](Br)[C@H]3O)C=C1Br	(5S,10R)-7,9-dibromo-N-[4-({[(5R,9R,10S)-7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl]carbonyl}amino)butyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide	InChI=1S/C23H24Br4N4O8/c1-37-17-11(25)7-23(19(34)15(17)27)9-13(31-39-23)21(36)29-5-3-2-4-28-20(35)12-8-22(38-30-12)6-10(24)16(32)14(26)18(22)33/h6-7,14,18-19,33-34H,2-5,8-9H2,1H3,(H,28,35)(H,29,36)/t14-,18+,19-,22-,23+/m0/s1		chebi:35681	chebi:29437	chebi:51843	chebi:29347	chebi:25698		pmid	18401846;	;formula	C23H24Br4N4O8
chebi:128996				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-4-isoxazolesulfonamide		C30H37F3N4O6S	InChI=1S/C30H37F3N4O6S/c1-18-14-37(19(2)17-38)28(39)13-23-12-25(35-44(40,41)29-20(3)34-43-21(29)4)10-11-26(23)42-27(18)16-36(5)15-22-6-8-24(9-7-22)30(31,32)33/h6-12,18-19,27,35,38H,13-17H2,1-5H3/t18-,19+,27+/m0/s1	HGHHOHQGISPNNA-DSNGTPCMSA-N	638.700	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO		chebi:35358		lincs	LSM-40548;	;formula	C30H37F3N4O6S
chebi:129347				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC	C33H47N5O9S2	InChI=1S/C33H47N5O9S2/c1-23-18-38(24(2)21-39)33(40)29-17-26(35-48(41,42)32-20-36(4)22-34-32)10-15-30(29)47-25(3)9-7-8-16-46-31(23)19-37(5)49(43,44)28-13-11-27(45-6)12-14-28/h10-15,17,20,22-25,31,35,39H,7-9,16,18-19,21H2,1-6H3/t23-,24-,25-,31+/m0/s1	SFUGSXPFEQWGAS-QNBZCSHPSA-N	721.888		chebi:24995		lincs	LSM-40898;	;formula	C33H47N5O9S2
chebi:125738				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C34H43N5O6	617.736	INBITKGVNBCCNN-CYOUBLJMSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	InChI=1S/C34H43N5O6/c1-23-20-39(24(2)22-40)34(43)29-19-28(37-32(41)26-10-14-35-15-11-26)8-9-30(29)45-25(3)7-5-6-18-44-31(23)21-38(4)33(42)27-12-16-36-17-13-27/h8-17,19,23-25,31,40H,5-7,18,20-22H2,1-4H3,(H,37,41)/t23-,24-,25+,31+/m1/s1		chebi:24995		lincs	LSM-37307;	;formula	C34H43N5O6
chebi:94376				[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate		CN1[C@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)O	InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13-,15?/m0/s1	C16H21NO3	ZTVIKZXZYLEVOL-QNIGDANOSA-N	275.343				lincs	LSM-5047;	;formula	C16H21NO3
chebi:79563				2-[2-(4-Pyridinyl)-1-butenyl]phenol		C15H15NO	225.28570	CC\\C(=C/c1ccccc1O)c1ccncc1	InChI=1S/C15H15NO/c1-2-12(13-7-9-16-10-8-13)11-14-5-3-4-6-15(14)17/h3-11,17H,2H2,1H3/b12-11+	BHNJIESAHPLLFU-VAWYXSNFSA-N				kegg	C15043;	;formula	C15H15NO
chebi:118591				N-[(2S,3S,6S)-6-[2-[[(2,5-difluoroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-1,3-benzodioxole-5-carboxamide		477.459	C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)NC2=C(C=CC(=C2)F)F)CO)NC(=O)C3=CC4=C(C=C3)OCO4	InChI=1S/C23H25F2N3O6/c24-14-2-4-16(25)18(10-14)28-23(31)26-8-7-15-3-5-17(21(11-29)34-15)27-22(30)13-1-6-19-20(9-13)33-12-32-19/h1-2,4,6,9-10,15,17,21,29H,3,5,7-8,11-12H2,(H,27,30)(H2,26,28,31)/t15-,17-,21+/m0/s1	KQJSIDVYPJWNIL-HZUJVAHNSA-N	C23H25F2N3O6				lincs	LSM-30040;	;formula	C23H25F2N3O6
chebi:53172				rosafluine		C14H20O2	220.30740	CC(\\C=C\\CO)=C/C=C/C=C(C)/C=C/CO	4,9-dimethyldodeca-2,4,6,8,10-pentaen-diol	InChI=1S/C14H20O2/c1-13(9-5-11-15)7-3-4-8-14(2)10-6-12-16/h3-10,15-16H,11-12H2,1-2H3/b4-3+,9-5+,10-6+,13-7+,14-8+	(2E,4E,6E,8E,10E)-4,9-dimethyldodeca-2,4,6,8,10-pentaene-1,12-diol	VDPMPASLASNGIB-PSAUJTBTSA-N				beilstein	2092604;	;formula	C14H20O2
chebi:131601				pyraziflumid		C18H10F5N3O	N-(3',4'-difluorobiphenyl-2-yl)-3-(trifluoromethyl)pyrazine-2-carboxamide	N-(3',4'-difluoro[1,1'-biphenyl]-2-yl)-3-(trifluoromethyl)-2-pyrazinecarboxamide	N-(3',4'-difluoro[1,1'-biphenyl]-2-yl)-3-(trifluoromethyl)pyrazine-2-carboxamide	N1=C(C(=NC=C1)C(F)(F)F)C(=O)NC2=CC=CC=C2C3=CC=C(C(=C3)F)F	InChI=1S/C18H10F5N3O/c19-12-6-5-10(9-13(12)20)11-3-1-2-4-14(11)26-17(27)15-16(18(21,22)23)25-8-7-24-15/h1-9H,(H,26,27)	KKEJMLAPZVXPOF-UHFFFAOYSA-N	379.284		chebi:38582	chebi:29347		cas	942515-63-1;	;pesticides	pyraziflumid;	;reaxys	12922268;	;formula	C18H10F5N3O
chebi:47827				N(5)-[(hydroxyamino)(imino)methyl]ornithine		190.20052	NC(CCCNC(=N)NO)C(O)=O	C6H14N4O3	FQWRAVYMZULPNK-UHFFFAOYSA-N	InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)	N(5)-(N-hydroxycarbamimidoyl)ornithine	N(5)-[(hydroxyamino)(imino)methyl]ornithine		chebi:47823		formula	C6H14N4O3
chebi:112725				5-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-5-oxopentanoic acid		325.382	CCOC(=O)C1=C(SC2=C1CCC2)NC(=O)CCCC(=O)O	InChI=1S/C15H19NO5S/c1-2-21-15(20)13-9-5-3-6-10(9)22-14(13)16-11(17)7-4-8-12(18)19/h2-8H2,1H3,(H,16,17)(H,18,19)	NFCKGJWRKAJUIC-UHFFFAOYSA-N	C15H19NO5S		chebi:48436		lincs	LSM-24135;	;formula	C15H19NO5S
chebi:129873				1-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		LVWPDIFFHCBIRV-ANKKVJNISA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3	InChI=1S/C33H56N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h15-16,18,23-27,31,38H,7-14,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25+,26-,31+/m1/s1	C33H56N4O5	588.823		chebi:24995		lincs	LSM-41424;	;formula	C33H56N4O5
chebi:113632				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	NEXLFLQFCDOFIH-QYWGDWMGSA-N	460.567	InChI=1S/C24H36N4O5/c1-14(2)25-24(32)27(5)12-21-15(3)11-28(16(4)13-29)23(31)19-10-18(8-9-20(19)33-21)26-22(30)17-6-7-17/h8-10,14-17,21,29H,6-7,11-13H2,1-5H3,(H,25,32)(H,26,30)/t15-,16-,21-/m0/s1	C24H36N4O5				lincs	LSM-25064;	;formula	C24H36N4O5
chebi:120598				2-[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]oxy-N'-[(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]acetohydrazide		354.361	InChI=1S/C18H18N4O4/c1-12-7-14(10-25-2)15(8-19)18(21-12)26-11-17(24)22-20-9-13-5-3-4-6-16(13)23/h3-7,9,20H,10-11H2,1-2H3,(H,22,24)	XPQCHXZUHISDIH-UHFFFAOYSA-N	C18H18N4O4	CC1=NC(=C(C(=C1)COC)C#N)OCC(=O)NNC=C2C=CC=CC2=O				lincs	LSM-32041;	;formula	C18H18N4O4
chebi:99156				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide		CRZDWKBDRGRNEI-AVYPCKFXSA-N	C22H30N4O7S	InChI=1S/C22H30N4O7S/c1-14-11-26(34(5,29)30)15(2)13-32-18-7-6-16(24-21(27)19-8-9-23-33-19)10-17(18)22(28)25(3)12-20(14)31-4/h6-10,14-15,20H,11-13H2,1-5H3,(H,24,27)/t14-,15-,20-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C	494.563		chebi:24995		lincs	LSM-10535;	;formula	C22H30N4O7S
chebi:125225				(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5H-oxazole-4-carboxamide		598.653	COCCCNC(=O)[C@]1([C@H](OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3N=[N+]=[N-])CC4=CC=CC=C4CN=[N+]=[N-]	InChI=1S/C31H34N8O5/c1-42-18-6-16-34-30(41)31(20-23-8-2-3-9-24(23)21-35-38-32)28(26-10-4-5-11-27(26)37-39-33)44-29(36-31)22-12-14-25(15-13-22)43-19-7-17-40/h2-5,8-15,28,40H,6-7,16-21H2,1H3,(H,34,41)/t28-,31-/m1/s1	FMOSHIVCPVHAAN-GRKNLSHJSA-N	C31H34N8O5				lincs	LSM-36693;	;formula	C31H34N8O5
chebi:41341		chebi:41338	chebi:35787		1beta,4beta-bornane		BEWYHVAWEKZDPP-WAAGHKOSSA-N	1beta,4beta-bornane	C10H18	138.24992	[H][C@]12CC[C@](C)(CC1)C2(C)C	(1s,4s)-1,7,7-trimethylbicyclo[2.2.1]heptane	InChI=1S/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3/t8-,10+	CAMPHANE		chebi:35783		beilstein	1919081;	;pdbechem	CAE;	;formula	C10H18	138.24992
chebi:34142				11beta-Chloromethylestradiol		Org 4333	CADGCTOWBAPSFQ-OQFXVXKWSA-N	320.854	11beta-Chloromethylestradiol	C[C@]12C[C@H](CCl)[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O	C19H25ClO2	InChI=1S/C19H25ClO2/c1-19-9-12(10-20)18-14-5-3-13(21)8-11(14)2-4-15(18)16(19)6-7-17(19)22/h3,5,8,12,15-18,21-22H,2,4,6-7,9-10H2,1H3/t12-,15+,16+,17+,18-,19+/m1/s1				cas	71794-60-0;	;kegg	C14307;	;formula	C19H25ClO2
chebi:118810				4-fluoro-N-[2-[(2R,5S,6S)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]benzamide		454.489	DCOUIHVSHDCYLI-NZSAHSFTSA-N	C21H24F2N2O5S	InChI=1S/C21H24F2N2O5S/c22-15-7-5-14(6-8-15)21(27)24-12-11-16-9-10-18(19(13-26)30-16)25-31(28,29)20-4-2-1-3-17(20)23/h1-8,16,18-19,25-26H,9-13H2,(H,24,27)/t16-,18+,19-/m1/s1	C1C[C@@H]([C@H](O[C@H]1CCNC(=O)C2=CC=C(C=C2)F)CO)NS(=O)(=O)C3=CC=CC=C3F				lincs	LSM-30259;	;formula	C21H24F2N2O5S
chebi:29333				oxidocarbon(.1+)		CO	28.01010	CO(.+)	[C]#[O+]	CO+	BOJPITGAFFYFJK-UHFFFAOYSA-N	oxidocarbon(.1+)	InChI=1S/CO/c1-2/q+1	[CO](.+)				gmelin	422;	;formula	CO
chebi:71533				norsolorinate(1-)		InChI=1S/C20H18O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,21,23-24,27H,2-5H2,1H3/p-1	C20H17O7	6-hexanoyl-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-olate	CCCCCC(=O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O	XIJDBHLQUYAZJI-UHFFFAOYSA-M	369.34480	norsolorinic acid				formula	C20H17O7
chebi:82836				(9Z)-hexacosenoic acid		9Z-hexacosenoic acid	WCVLVNLRVRJFLN-ZCXUNETKSA-N	394.67400	(9Z)-hexacos-9-enoic acid	CCCCCCCCCCCCCCCC\\C=C/CCCCCCCC(O)=O	C26:1n-17	InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h17-18H,2-16,19-25H2,1H3,(H,27,28)/b18-17-	C26H50O2		chebi:78865		reaxys	1714560;	;formula	C26H50O2;	;lipid_maps_instance	LMFA01030423
chebi:67660				Isoadenolin I, (rel)-		InChI=1S/C22H28O6/c1-11-13-5-6-14-20-10-27-22(26,21(14,9-13)17(11)24)18(25)16(20)19(3,4)8-7-15(20)28-12(2)23/h6,13,15-16,18,25-26H,1,5,7-10H2,2-4H3/t13-,15-,16+,18-,20+,21-,22-/m0/s1	[H][C@]12CC=C3[C@@]45CO[C@@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3(C1)C(=O)C2=C	C22H28O6	YANOCUIQFVTZFB-KTAPYFENSA-N	rel-1alpha-acetoxy-6beta,7beta-dihydroxy-7alpha,20-epoxy-ent-kaur-9(11),16-dien-15-one	388.45410				pmid	21534539;	;formula	C22H28O6
chebi:32446		chebi:22344	chebi:44249	chebi:7517		all-trans-neoxanthin		Neoxanthin	(3S,5R,6R,3'S,5'R,6'S)-6,7-didehydro-5',6'-epoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,5,3'-triol	600.87024	all-trans-Neoxanthin	[H]C(=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C	InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22-,33-,34-,38+,39+,40-/m0/s1	PGYAYSRVSAJXTE-MTYISEJWSA-N	C40H56O4	all-trans-neoxanthin	(3S,3'S,5R,5'R,6R,6'S,8R)-6,7-didehydro-5,5',6,6'-tetrahydro-5',6'-epoxy-beta,beta-carotene-3,3',5-triol		chebi:25501		beilstein	101197;	;kegg	C08606	C13431;	;hmdb	HMDB03020;	;come	MOL000106;	;formula	C40H56O4;	;cas	14660-91-4;	;metacyc	CPD1F-135;	;pmid	15333710	22502907	11029576	13706623	8610051;	;knapsack	C00003780;	;reaxys	101197
chebi:80364				beta-2,3,4,5,6-Pentachlorocyclohexanol		O[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl	272.38400	C6H7Cl5O	InChI=1S/C6H7Cl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,12H/t1-,2-,3+,4+,5-,6-	DOMHZVJNLCAZSA-CDRYSYESSA-N		chebi:23480		kegg	C16181;	;formula	C6H7Cl5O
chebi:67053				lysophosphatidylcholine 14:2		lysophosphatidylcholine(14:2)	LPC(14:2)	LysoPC14:2	LPC 14:2	463.26987	C22H42NO7P	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	LysoPC(14:2)		chebi:60479		formula	C22H42NO7P
chebi:101085		chebi:47477	chebi:4505		diclofenamide		4,5-dichloro-m-benzenedisulfonamide	DICHLORPHENAMIDE	Dichlorophenamide	4,5-dichloro-1,3-disulfamoylbenzene	3,4-dichloro-5-sulfamylbenzenesulfonamide	dichlorphenamide	dichlorophenamide	1,3-disulfamyl-4,5-dichlorobenzene	dichlofenamide	305.15900	1,3-disulfamoyl-4,5-dichlorobenzene	Diclofenamide	C6H6Cl2N2O4S2	4,5-dichlorobenzene-1,3-disulfonamide	4,5-dichloro-1,3-benzenedisulfonamide	NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O	DICLOFENAMIDE	Dichlorphenamide	4,5-dichloro-benzene-1,3-disulfonic acid diamide	4,5-DICHLOROBENZENE-1,3-DISULFONAMIDE	InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)	diclofenamidum	GJQPMPFPNINLKP-UHFFFAOYSA-N	diclofenamida		chebi:35358	chebi:23697		wikipedia	Dichlorphenamide;	;cas	120-97-8;	;lincs	LSM-3602;	;kegg	C07459	D00518;	;formula	305.15900	C6H6Cl2N2O4S2;	;patent	US2835702;	;beilstein	2703329;	;drugbank	DB01144;	;pdbechem	I7A
chebi:76247				4-hydroxy-2,5-dimethylfuran-3-one		128.12590	InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3	INAXVXBDKKUCGI-UHFFFAOYSA-N	2,5-Dimethyl-4-hydroxy-2,3-dihydrofuran-3-one	C6H8O3	Furaneol	CC1OC(C)=C(O)C1=O	2,5-Dimethyl-3-hydroxy-4-oxo-4,5-dihydrofuran	Dimethylhydroxy furanone	4-hydroxy-2,5-dimethyl-3(2H)-furanone	2,5-Dimethyl-4-hydroxy-3(2H)-furanone	Pineapple ketone		chebi:33823	chebi:3992		wikipedia	Furaneol;	;hmdb	HMDB40594;	;formula	C6H8O3;	;cas	3658-77-3;	;reaxys	1281357;	;pmid	21855074	23589283	23765232	21702480	21798851	21831389	24133645;	;metacyc	CPD-10198
chebi:5358				Ginkgolide J		LMEHVEUFNRJAAV-OODNYQCMSA-N	C20H24O10	424.399	C[C@@H]1C(=O)O[C@H]2CC34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)C(O)C43[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O	InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17?,18?,19-,20-/m1/s1	Ginkgolide J	BN 52024		chebi:49193		cas	107438-79-9;	;kegg	C07604;	;formula	C20H24O10
chebi:116034				(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	C25H41N5O5	InChI=1S/C25H41N5O5/c1-15(2)26-24(32)28-19-9-10-21-20(11-19)23(31)29(7)13-22(34-8)17(5)12-30(18(6)14-35-21)25(33)27-16(3)4/h9-11,15-18,22H,12-14H2,1-8H3,(H,27,33)(H2,26,28,32)/t17-,18+,22+/m0/s1	491.625	VGIZUFWCBMAECV-NJNPRVFISA-N		chebi:24995		lincs	LSM-27490;	;formula	C25H41N5O5
chebi:124707				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		IQALWFQIGLFPJZ-ZRGWGRIASA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C22H28N4O4/c1-14-12-26(15(2)13-27)22(29)17-5-4-6-18(20(17)30-19(14)11-23-3)25-21(28)16-7-9-24-10-8-16/h4-10,14-15,19,23,27H,11-13H2,1-3H3,(H,25,28)/t14-,15+,19-/m1/s1	412.483	C22H28N4O4		chebi:25529		lincs	LSM-36149;	;formula	C22H28N4O4
chebi:124409				4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	InChI=1S/C21H30F3N3O6S/c1-13-10-27(14(2)12-28)20(30)16-9-15(25-19(29)7-8-21(22,23)24)5-6-17(16)33-18(13)11-26(3)34(4,31)32/h5-6,9,13-14,18,28H,7-8,10-12H2,1-4H3,(H,25,29)/t13-,14-,18-/m0/s1	509.542	RPYQJFXBHGVNSS-DEYYWGMASA-N	C21H30F3N3O6S				lincs	LSM-35851;	;formula	C21H30F3N3O6S
chebi:65066				trans,octacis-decaprenylphospho-beta-D-arabinofuranose(1-)		C55H90O8P	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	YRIPSPRNAZBQAG-VFEJOPGXSA-M	910.27210	trans,polycis-decaprenylphospho-beta-D-arabinofuranose(1-)	InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54+,55+/m1/s1	1-O-({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}phosphinato)-beta-D-arabinofuranose	trans,octacis-decaprenylphospho-beta-D-arabinofuranose				pmid	22188377;	;formula	C55H90O8P
chebi:104704				N-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		C31H45N3O7S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	VOOFHSDUWYITSP-OODISRMCSA-N	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-42(5,38)39)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)30(36)17-25-12-7-6-8-13-25/h6-8,12-15,18,22-24,29,32,35H,9-11,16-17,19-21H2,1-5H3/t22-,23-,24+,29-/m0/s1	603.772		chebi:24995		lincs	LSM-16067;	;formula	C31H45N3O7S
chebi:132059				sphingomyelin 43:1		SM(44:1)	sphingomyelin(43:1)	C48H97N2O6P	*[C@@H](O)[C@@H](NC(=O)*)COP(OCC[N+](C)(C)C)(=O)[O-]	829.269	SM 44:1		chebi:64583		formula	C48H97N2O6P
chebi:96302				3-(4-fluorophenyl)-1-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	C29H34FN3O5S	555.663	RIEPFGYATXCXRE-LGVUCKNBSA-N	InChI=1S/C29H34FN3O5S/c1-19-7-5-6-8-25(19)22-9-14-28-26(15-22)38-27(20(2)16-33(21(3)18-34)39(28,36)37)17-32(4)29(35)31-24-12-10-23(30)11-13-24/h5-15,20-21,27,34H,16-18H2,1-4H3,(H,31,35)/t20-,21-,27-/m1/s1				lincs	LSM-7681;	;formula	C29H34FN3O5S
chebi:62079				propane-2-sulphonic acid		2-propanesulfonic acid	isopropylsulfonic acid	InChI=1S/C3H8O3S/c1-3(2)7(4,5)6/h3H,1-2H3,(H,4,5,6)	124.15900	CC(C)S(O)(=O)=O	isopropanesulfonic acid	C3H8O3S	propane-2-sulphonic acid	HNDXKIMMSFCCFW-UHFFFAOYSA-N		chebi:47901		cas	14159-48-9;	;reaxys	1747486;	;formula	C3H8O3S
chebi:1760				4-(1,2-Epoxyethyl)-8,9-epoxy-enediyne		4-(1,2-Epoxyethyl)-8,9-epoxy-enediyne	C14H8O2	C1OC1\\C1=C\\C#CC2OC22C=CC=C2C#C1	UHODKFMUYXVQJH-XCVCLJGOSA-N	InChI=1S/C14H8O2/c1-3-10(12-9-15-12)6-7-11-4-2-8-14(11)13(5-1)16-14/h2-4,8,12-13H,9H2/b10-3+	208.213		chebi:32955		kegg	C11445;	;formula	C14H8O2
chebi:69946				(1R,3E,7E,11S,12S,14S)-14-Acetoxy-3,7,18-dolabellatriene		[H][C@@]12CCC(C)=CCC\\C(C)=C\\C[C@@]1(C)[C@H](C[C@@H]2C(C)=C)OC(C)=O	InChI=1S/C22H34O2/c1-15(2)19-14-21(24-18(5)23)22(6)13-12-17(4)9-7-8-16(3)10-11-20(19)22/h8,12,19-21H,1,7,9-11,13-14H2,2-6H3/b16-8+,17-12+/t19-,20+,21+,22-/m1/s1	AJUISUYGDAPGKA-KMXMIPMLSA-N	C22H34O2	330.50420				pmid	21190330;	;formula	C22H34O2
chebi:118455				1-[(2R,3R,6S)-6-[2-(4-cyclohexyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(3,4-dichlorophenyl)urea		C1CCC(CC1)C2=CN(N=N2)CC[C@@H]3CC[C@H]([C@@H](O3)CO)NC(=O)NC4=CC(=C(C=C4)Cl)Cl	InChI=1S/C23H31Cl2N5O3/c24-18-8-6-16(12-19(18)25)26-23(32)27-20-9-7-17(33-22(20)14-31)10-11-30-13-21(28-29-30)15-4-2-1-3-5-15/h6,8,12-13,15,17,20,22,31H,1-5,7,9-11,14H2,(H2,26,27,32)/t17-,20+,22-/m0/s1	UESSXGKYQCVSOE-WEYGHZABSA-N	496.431	C23H31Cl2N5O3				lincs	LSM-29904;	;formula	C23H31Cl2N5O3
chebi:122864				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo(3-pyridinyl)methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		COC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CN=CC=C4	InChI=1S/C21H22N2O6/c1-27-19(25)9-14-8-16-15-7-13(23-21(26)12-3-2-6-22-10-12)4-5-17(15)29-20(16)18(11-24)28-14/h2-7,10,14,16,18,20,24H,8-9,11H2,1H3,(H,23,26)/t14-,16+,18-,20-/m1/s1	RMTKIWQMYKPUOR-IHMNZUQTSA-N	C21H22N2O6	398.410				lincs	LSM-34307;	;formula	C21H22N2O6
chebi:52696				calcium orange		NMUGYJRMGWBCPU-UHFFFAOYSA-N	5-({[4-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)-3-{2-[2-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)phenoxy]ethoxy}phenyl]carbamothioyl}amino)-2-[6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl]benzoate	C59H62N6O21S	CN(C)c1ccc2c(-c3ccc(NC(=S)Nc4ccc(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(OCCOc5ccccc5N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c4)cc3C([O-])=O)c3ccc(cc3oc2c1)=[N+](C)C	1223.21600	InChI=1S/C59H62N6O21S/c1-35(66)78-31-82-53(70)27-64(28-54(71)83-32-79-36(2)67)47-11-9-10-12-49(47)76-21-22-77-52-24-40(14-20-48(52)65(29-55(72)84-33-80-37(3)68)30-56(73)85-34-81-38(4)69)61-59(87)60-39-13-17-43(46(23-39)58(74)75)57-44-18-15-41(62(5)6)25-50(44)86-51-26-42(63(7)8)16-19-45(51)57/h9-20,23-26H,21-22,27-34H2,1-8H3,(H2,61,74,75,87)				formula	C59H62N6O21S
chebi:57957				lipid X(2-)		HEHQDWUWJVPREQ-XQJZMFRCSA-L	709.84520	C34H64NO12P	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O	InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/p-2/t26-,27-,28-,31-,32-,33-,34-/m1/s1	2-N,3-O-bis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl 1-phosphate	lipid X dianion	2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphonato-alpha-D-glucopyranose				formula	C34H64NO12P
chebi:67711				3-epi-gitingensine		3beta-amino-20-hydroxy-5-pregnen-18-oic acid-gamma-lactone	InChI=1S/C21H31NO2/c1-12-16-5-6-18-15-4-3-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)19(23)24-12/h3,12,14-18H,4-11,22H2,1-2H3/t12-,14-,15+,16+,17-,18-,20-,21-/m0/s1	329.47630	[H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@@H](N)CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C	LFGPYDIPRZAYQB-DFJIJILOSA-N	C21H31NO2				pmid	21443172;	;formula	C21H31NO2
chebi:131024				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		548.502	HSZCUBFTTZDVGX-XWXLMPLOSA-N	InChI=1S/C28H35Cl2N3O4/c1-17-13-33(18(2)16-34)27(35)12-21-11-22(31-28(36)20-5-6-20)7-9-25(21)37-26(17)15-32(3)14-19-4-8-23(29)24(30)10-19/h4,7-11,17-18,20,26,34H,5-6,12-16H2,1-3H3,(H,31,36)/t17-,18-,26-/m0/s1	C28H35Cl2N3O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO		chebi:23697		lincs	LSM-42572;	;formula	C28H35Cl2N3O4
chebi:63899				2,3-dimethylphenyl isocyanate		147.17390	Cc1cccc(N=C=O)c1C	InChI=1S/C9H9NO/c1-7-4-3-5-9(8(7)2)10-6-11/h3-5H,1-2H3	1-isocyanato-2,3-dimethylbenzene	C9H9NO	KNHJIEOCVVIBIV-UHFFFAOYSA-N	2,3-Dimethylphenylisocyanate				cas	1591-99-7;	;pmid	21878336;	;formula	C9H9NO;	;reaxys	6313438
chebi:70381				entkaurane-3beta,16beta-diol		306.48280	[H][C@]12CC[C@@]34C[C@H](CC[C@@]3([H])[C@]1(C)CC[C@H](O)C2(C)C)[C@](C)(O)C4	VUJZEWLGPXJQEB-KTZJQMJJSA-N	InChI=1S/C20H34O2/c1-17(2)14-7-10-20-11-13(19(4,22)12-20)5-6-15(20)18(14,3)9-8-16(17)21/h13-16,21-22H,5-12H2,1-4H3/t13?,14-,15+,16+,18-,19-,20+/m1/s1	C20H34O2				pmid	20949916;	;formula	C20H34O2
chebi:120504				N,N,1-triethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide		CCN1C2=C(C=C(C=C2)S(=O)(=O)N(CC)CC)NC1=S	C13H19N3O2S2	313.442	InChI=1S/C13H19N3O2S2/c1-4-15(5-2)20(17,18)10-7-8-12-11(9-10)14-13(19)16(12)6-3/h7-9H,4-6H2,1-3H3,(H,14,19)	FBRKJRIPNIJZRZ-UHFFFAOYSA-N				lincs	LSM-31947;	;formula	C13H19N3O2S2
chebi:127122				N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4	565.745	C33H47N3O5	InChI=1S/C33H47N3O5/c1-23-19-36(24(2)22-37)33(39)29-18-28(34-32(38)27-11-6-5-7-12-27)15-16-30(29)41-25(3)10-8-9-17-40-31(23)21-35(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,37H,8-10,13-14,17,19-22H2,1-4H3,(H,34,38)/t23-,24-,25-,31-/m1/s1	SJWFFWCCDVHJSO-GTEDWBNGSA-N		chebi:24995		lincs	LSM-38684;	;formula	C33H47N3O5
chebi:121114				1-[(4-methylphenyl)methyl]-4-(1-pyrrolidinyl)pyrazolo[3,4-d]pyrimidine		293.367	FTGIBRSOVXQSRU-UHFFFAOYSA-N	InChI=1S/C17H19N5/c1-13-4-6-14(7-5-13)11-22-17-15(10-20-22)16(18-12-19-17)21-8-2-3-9-21/h4-7,10,12H,2-3,8-9,11H2,1H3	C17H19N5	CC1=CC=C(C=C1)CN2C3=C(C=N2)C(=NC=N3)N4CCCC4				lincs	LSM-32557;	;formula	C17H19N5
chebi:37316				(E,E)-piperic acid		OC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1	218.20540	RHBGITBPARBDPH-ZPUQHVIOSA-N	C12H10O4	Piperic acid (E,E)-form	(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid	trans,trans-piperinic acid	InChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2+		chebi:79020		wikipedia	Piperic_acid;	;cas	136-72-1;	;hmdb	HMDB33779;	;formula	C12H10O4;	;beilstein	85624;	;reaxys	85624;	;pmid	24289580	3564049
chebi:116900				N-(1,3-benzodioxol-5-yl)-2-[(1-ethyl-2-oxo-4-quinolinyl)thio]acetamide		CCN1C2=CC=CC=C2C(=CC1=O)SCC(=O)NC3=CC4=C(C=C3)OCO4	BKYJKWFYEDIXAQ-UHFFFAOYSA-N	C20H18N2O4S	InChI=1S/C20H18N2O4S/c1-2-22-15-6-4-3-5-14(15)18(10-20(22)24)27-11-19(23)21-13-7-8-16-17(9-13)26-12-25-16/h3-10H,2,11-12H2,1H3,(H,21,23)	382.435				lincs	LSM-28351;	;formula	C20H18N2O4S
chebi:115881				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		391.505	C21H33N3O4	NNLGSVIPEFKMPH-VCBZYWHSSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@H]([C@H](CN(C2=O)C)OC)C)C	InChI=1S/C21H33N3O4/c1-6-7-20(25)23-16-8-9-18-17(10-16)21(26)24(4)12-19(27-5)14(2)11-22-15(3)13-28-18/h8-10,14-15,19,22H,6-7,11-13H2,1-5H3,(H,23,25)/t14-,15+,19+/m1/s1		chebi:24995		lincs	LSM-27338;	;formula	C21H33N3O4
chebi:59055				(S)-1-(4-bromoacetamidobenzyl)EDTA		VOQPQBGCWBEYEV-AWEZNQCLSA-N	2-[[(2S)-1-[bis(carboxymethyl)amino]-3-[4-[(2-bromoacetyl)amino]phenyl] propan-2-yl]-(carboxymethyl)amino]acetic acid	InChI=1S/C19H24BrN3O9/c20-6-15(24)21-13-3-1-12(2-4-13)5-14(23(10-18(29)30)11-19(31)32)7-22(8-16(25)26)9-17(27)28/h1-4,14H,5-11H2,(H,21,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)/t14-/m0/s1	OC(=O)CN(C[C@H](Cc1ccc(NC(=O)CBr)cc1)N(CC(O)=O)CC(O)=O)CC(O)=O	518.31300	1-(para-Bromoacetamidobenzyl)edta	N-4-(2,3-Bis(bis(carboxymethyl)amino)propyl)phenyl bromoacetamide	2,2',2'',2'''-{[(2S)-3-{4-[(bromoacetyl)amino]phenyl}propane-1,2-diyl]dinitrilo}tetraacetic acid	C19H24BrN3O9		chebi:35742		cas	81677-64-7;	;beilstein	7236603;	;formula	C19H24BrN3O9
chebi:29408				hydroxidooxidosulfur(.)		InChI=1S/HO2S/c1-3-2/h1H	65.07274	[O]SO	DOUHZFSGSXMPIE-UHFFFAOYSA-N	HOSO(.)	(hydroxythio)oxidanyl	hydroxidooxidosulfur(.)	HO2S				formula	HO2S
chebi:99196				N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxybenzamide		InChI=1S/C31H34N4O6/c1-35-25-9-8-22(18-29(36)33-16-13-20-11-14-32-15-12-20)41-28(25)19-40-27-10-7-21(17-24(27)31(35)38)34-30(37)23-5-3-4-6-26(23)39-2/h3-7,10-12,14-15,17,22,25,28H,8-9,13,16,18-19H2,1-2H3,(H,33,36)(H,34,37)/t22-,25+,28+/m0/s1	C31H34N4O6	558.626	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4OC)CC(=O)NCCC5=CC=NC=C5	PQVOHAVDCPBJEV-UTOLSJPLSA-N		chebi:22702		lincs	LSM-10575;	;formula	C31H34N4O6
chebi:100556				N-[(2S,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		536.620	InChI=1S/C29H36N4O6/c1-33-24-4-3-22(17-27(34)31-13-8-19-6-11-30-12-7-19)39-26(24)18-38-25-5-2-21(16-23(25)29(33)36)32-28(35)20-9-14-37-15-10-20/h2,5-7,11-12,16,20,22,24,26H,3-4,8-10,13-15,17-18H2,1H3,(H,31,34)(H,32,35)/t22-,24-,26+/m0/s1	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NCCC5=CC=NC=C5	C29H36N4O6	XUZKWORPTAYLRR-LLZJGCNPSA-N				lincs	LSM-11930;	;formula	C29H36N4O6
chebi:5320				Gentioflavine		CC1NC=C2C(=O)OCCC2=C1C=O	Gentioflavine	193.200	InChI=1S/C10H11NO3/c1-6-9(5-12)7-2-3-14-10(13)8(7)4-11-6/h4-6,11H,2-3H2,1H3	GLNRAZLQBMAROT-UHFFFAOYSA-N	C10H11NO3		chebi:18946		cas	18058-50-9;	;kegg	C09962;	;knapsack	C00001978;	;formula	C10H11NO3
chebi:71498				1-O-(4-coumaroyl)-beta-D-glucose		326.29860	p-coumaroyl-beta-D-glucose	C15H18O8	1-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranose	1-O-(4-Coumaroyl)-beta-D-glucose	1-O-(4-hydroxycinnamoyl)-beta-D-glucose	DSNCQKUYZOSARM-QVLXMGEUSA-N	InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1	OC[C@H]1O[C@@H](OC(=O)\\C=C\\c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	1-O-(4-coumaroyl)-beta-D-glucose				kegg	C16827;	;formula	C15H18O8;	;cas	7139-64-2;	;reaxys	1295234;	;pmid	16756345;	;metacyc	CPD-8674
chebi:3921				Cromakalim		CC1(C)Oc2ccc(cc2C(C1O)N1CCCC1=O)C#N	286.326	TVZCRIROJQEVOT-UHFFFAOYSA-N	InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3	C16H18N2O3	Cromakalim				cas	94470-67-4;	;lincs	LSM-1794;	;kegg	C11819;	;formula	C16H18N2O3
chebi:119364				LSM-30813		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OC4=CC=C(C=C4)C)[C@H](C)CO	516.629	PMCUDQOGLWYNQY-VDWGHMIBSA-N	C31H36N2O5	InChI=1S/C31H36N2O5/c1-21-13-15-25(16-14-21)38-31(36)32(4)18-29-22(2)17-33(23(3)19-34)30(35)28-12-8-7-11-27(28)26-10-6-5-9-24(26)20-37-29/h5-16,22-23,29,34H,17-20H2,1-4H3/t22-,23-,29-/m1/s1		chebi:35618		lincs	LSM-30813;	;formula	C31H36N2O5
chebi:128137				(1S,2aR,8bR)-1-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		395.496	DVBSRULSALQOGV-BHDDXSALSA-N	CCCNC(=O)N1C[C@H]2[C@H]([C@H](N2CC3=CC(=CC=C3)OC)CO)C4=CC=CC=C41	InChI=1S/C23H29N3O3/c1-3-11-24-23(28)26-14-20-22(18-9-4-5-10-19(18)26)21(15-27)25(20)13-16-7-6-8-17(12-16)29-2/h4-10,12,20-22,27H,3,11,13-15H2,1-2H3,(H,24,28)/t20-,21+,22+/m0/s1	C23H29N3O3				lincs	LSM-39692;	;formula	C23H29N3O3
chebi:84514				1-oleoyl-sn-glycero-3-phosphoglycerol(1-)		InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/p-1/b10-9-/t22?,23-/m1/s1	1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-rac-glycerol)	FQQQKGAFQIIGLQ-VYFUBJQISA-M	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)CO	509.59100	C24H46O9P	PG(18:1(9Z)/0:0)	2,3-dihydroxypropyl (2R)-2-hydroxy-3-{[(9Z)-octadec-9-enoyl]oxy}propyl phosphate		chebi:75111		pmid	23297193;	;formula	C24H46O9P
chebi:15776		chebi:23065	chebi:3539	chebi:13953		cephalosporin C		Cephalosporin C	InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1	HOKIDJSKDBPKTQ-GLXFQSAKSA-N	[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O	7-(5-Amino-5-carboxyvaleramido)cephalosporanic acid	415.41800	(6R,7R)-3-[(acetyloxy)methyl]-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	C16H21N3O8S		chebi:23066		wikipedia	Cephalosporin_C;	;cas	61-24-5;	;pdbechem	CSC;	;kegg	C00916;	;hmdb	HMDB60450;	;formula	C16H21N3O8S;	;beilstein	65348;	;drugbank	DB03313;	;reaxys	65348;	;pmid	21866341	22068491	2083978	20171092	13315229	18279889	9131470	23053347	23828600	20391764	21219942	23334835	19787461	14370161;	;metacyc	CSC
chebi:83920				4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile		RQDJADAKIFFEKQ-UHFFFAOYSA-N	4-(4-chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butanenitrile	C19H17ClN4	336.81800	InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2	Clc1ccc(CCC(Cn2cncn2)(C#N)c2ccccc2)cc1		chebi:18379		formula	C19H17ClN4
chebi:64423				phosphatidylcholine 34:4		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC(34:4)	phosphatidylcholine(34:4)	753.530884	C42H76NO8P	GPCho(34:4)		chebi:57643		pmid	19347970;	;formula	C42H76NO8P
chebi:48695				4-(1-methyleneallyl)-1,5,5-trimethylcyclopentene		162.27132	C12H18	CC1=CCC(C(=C)C=C)C1(C)C	MJKUGGUMXIPHOW-UHFFFAOYSA-N	1,5,5-Trimethyl-4-(1-methylen-allyl)-cyclopenten	InChI=1S/C12H18/c1-6-9(2)11-8-7-10(3)12(11,4)5/h6-7,11H,1-2,8H2,3-5H3	4-(buta-1,3-dien-2-yl)-1,5,5-trimethylcyclopentene	1,5,5-trimethyl-4-(1-methyleneallyl)cyclopentene				patent	EP1849759;	;reaxys	15653733;	;formula	C12H18
chebi:46838				cyclic carbonate ester		cyclic carbonate esters		chebi:46722		formula	
chebi:125017				4-[4-[(1S,5R)-3-(4-fluorophenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile		InChI=1S/C24H20FN3O2S/c25-20-9-11-21(12-10-20)31(29,30)28-14-22-24(23(15-28)27-22)19-7-5-18(6-8-19)17-3-1-16(13-26)2-4-17/h1-12,22-24,27H,14-15H2/t22-,23+,24?	C24H20FN3O2S	C1[C@@H]2C([C@@H](N2)CN1S(=O)(=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N	433.500	CHBWTJVJUXMSDX-VSGJHWFKSA-N		chebi:18379		lincs	LSM-36479;	;formula	C24H20FN3O2S
chebi:64444				hydroxy(phenyl)2-thienylacetic acid		BIHFCPRVAAVAPP-UHFFFAOYSA-N	InChI=1S/C12H10O3S/c13-11(14)12(15,10-7-4-8-16-10)9-5-2-1-3-6-9/h1-8,15H,(H,13,14)	hydroxy(phenyl)2-thienylacetic acid	2-hydroxy-2-phenyl-2-(2-thienyl)acetic acid	C12H10O3S	OC(=O)C(O)(c1ccccc1)c1cccs1	234.27100	phenyl(2-thienyl)glycolic acid	2-hydroxy-2-(2-thenyl)phenylacetic acid		chebi:49302		reaxys	188636;	;formula	C12H10O3S;	;pmid	11712905
chebi:81909				Diclofop		CC(Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(O)=O	OOLBCHYXZDXLDS-UHFFFAOYSA-N	327.15900	InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)	C15H12Cl2O4		chebi:35618		cas	40843-25-2;	;kegg	C18716;	;formula	C15H12Cl2O4
chebi:126501				1-[(2R,3R)-6-(benzenesulfonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone		CC(=O)N1[C@H]([C@H](C12CN(C2)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4)CO	C20H22N2O4S	InChI=1S/C20H22N2O4S/c1-15(24)22-18(12-23)19(16-8-4-2-5-9-16)20(22)13-21(14-20)27(25,26)17-10-6-3-7-11-17/h2-11,18-19,23H,12-14H2,1H3/t18-,19+/m0/s1	386.467	MUKCLCVASPYAHJ-RBUKOAKNSA-N				lincs	LSM-38065;	;formula	C20H22N2O4S
chebi:131926				[6)-[alpha-Neup5Ac-(2->6)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->]n		[6)-[alpha-Neup5Ac-(2->6)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->]n	[6)[Neu5Ac(alpha2-6)GalNAc(beta1-4)GlcNAc(beta1-3)]Gal(beta1-3)Gal(beta1-4)Glc(beta1-]n	S. suis serotype 1 capsular polysaccharide	[6)-[alpha-Neu5Ac-(2->6)-beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->3)]-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->]n	[6)-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->]n	Streptococcus suis serotype 1 capsular polysaccharide	(C45H73N3O33)n.H2O	0.0				pmid	26912653;	;formula	(C45H73N3O33)n.H2O
chebi:113953				N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@@H](C)CO	C27H32N4O5S	InChI=1S/C27H32N4O5S/c1-19-15-31(20(2)17-32)37(34,35)26-10-9-22(23-13-28-18-29-14-23)12-24(26)36-25(19)16-30(3)27(33)11-21-7-5-4-6-8-21/h4-10,12-14,18-20,25,32H,11,15-17H2,1-3H3/t19-,20+,25+/m1/s1	LQAOJDLPUWWIJF-RNHFSVANSA-N	524.634				lincs	LSM-25385;	;formula	C27H32N4O5S
chebi:61164				L-alanyl ester		L-alanate ester	L-alanyl esters	L-alanate esters	COC(=O)[C@H](C)N	(S)-alanate esters	103.11980	C3H6NO2R	(S)-alanyl ester	(S)-alanyl esters	(S)-alanate ester		chebi:46874		formula	C3H6NO2R
chebi:73794				lysophosphatidylcholine 14:1(9Z)/0:0		LysoPC 14:1(9Z)/0:0	LysoPC(14:1(9Z)/0:0)	465.56100	JXGLGTFMAQOJBB-HEDKFQSOSA-N	1-(9Z-tetradecenoyl)-sn-glycero-3-phosphocholine	1-Myristoleoyl-glycero-3-phosphocholine	lysophosphatidylcholine(14:1(9Z)/0:0)	LPC(14:1(9Z)/0:0)	CCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C	C22H44NO7P	InChI=1S/C22H44NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h8-9,21,24H,5-7,10-20H2,1-4H3/b9-8-/t21-/m1/s1	LPC 14:1(9Z)/0:0	(2R)-2-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate		chebi:67054		hmdb	HMDB10380;	;formula	C22H44NO7P;	;lipid_maps_instance	LMGP01050014
chebi:117560				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CCN(CC1)CCNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	471.590	C26H37N3O5	OSBPWUGUGZAKLO-BCHMZHATSA-N	InChI=1S/C26H37N3O5/c30-16-23-26-21(14-19(33-23)15-24(31)27-8-11-29-9-2-1-3-10-29)20-13-18(6-7-22(20)34-26)28-25(32)12-17-4-5-17/h6-7,13,17,19,21,23,26,30H,1-5,8-12,14-16H2,(H,27,31)(H,28,32)/t19-,21-,23+,26+/m1/s1				lincs	LSM-29009;	;formula	C26H37N3O5
chebi:59265				palmitelaidic acid		t-9-hexadecenoic acid	trans-Delta(9)-hexadecenoic acid	InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+	C16H30O2	9-trans-hexadecenoic acid	t-16:1D9	(9E)-hexadec-9-enoic acid	SECPZKHBENQXJG-BQYQJAHWSA-N	(9E)-hexadecenoic acid	trans-9-hexadecenoic acid	(E)-9-hexadecenoicacid	254.40820	trans-palmitoleic acid	CCCCCC\\C=C\\CCCCCCCC(O)=O		chebi:25413	chebi:15904		cas	10030-73-6;	;beilstein	1725390;	;pmid	11026624	5947520;	;formula	C16H30O2
chebi:100628				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-6-oxo-N-phenyl-7-(3-pyridinyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		ZBGRYIWHFJMRFQ-JVODISISSA-N	COCC(=O)N1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CN=CC=C4)[C@@H]([C@H]1C(=O)NC5=CC=CC=C5)CO	C26H26N4O5	InChI=1S/C26H26N4O5/c1-35-15-22(32)30-23-19(20(14-31)24(30)25(33)28-17-7-3-2-4-8-17)13-29-21(23)10-9-18(26(29)34)16-6-5-11-27-12-16/h2-12,19-20,23-24,31H,13-15H2,1H3,(H,28,33)/t19-,20-,23+,24-/m0/s1	474.509				lincs	LSM-12002;	;formula	C26H26N4O5
chebi:90074				4-Ethylbenzoic acid		4-Ethyl Benzoic acid	InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)	4-Ethyl Benzoate	p-Ethylbenzoic acid	C9H10O2	ZQVKTHRQIXSMGY-UHFFFAOYSA-N	p-Ethylbenzoate	OC(=O)C=1C=CC(CC)=CC1	150.175	4-ethylbenzoic acid	4-Ethylbenzoate		chebi:22723		cas	619-64-7;	;hmdb	HMDB02097;	;pmid	3468623	19812218	7466833;	;formula	C9H10O2
chebi:127531				N-[[(2S,3R)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@@H](C)CO	InChI=1S/C29H35N3O6/c1-18-14-32(19(2)16-33)29(35)23-11-22(20-7-5-4-6-8-20)13-30-27(23)38-26(18)15-31(3)28(34)21-9-10-24-25(12-21)37-17-36-24/h7,9-13,18-19,26,33H,4-6,8,14-17H2,1-3H3/t18-,19+,26-/m1/s1	XVXFMFGGORUBAO-UYXZNNOOSA-N	521.606	C29H35N3O6				lincs	LSM-39089;	;formula	C29H35N3O6
chebi:85318				trimethylphenylammonium		C9H14N	phenyltrimethylammonium ion	phenyltrimethylammonium	Trimethylanilinium	C[N+](C)(C)c1ccccc1	trimethylphenylammonium ion	136.21360	ZNEOHLHCKGUAEB-UHFFFAOYSA-N	InChI=1S/C9H14N/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1	Trimethylphenylammonium (1+ ion)	Trimethylanilinium ion	N,N,N-trimethylanilinium		chebi:35267		cas	3426-74-2;	;reaxys	1862239;	;formula	C9H14N
chebi:120744				N-[(2R,4S)-2-methyl-1-(1-oxopropyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide		InChI=1S/C21H24N2O2/c1-4-21(25)22-15(2)14-20(18-12-8-9-13-19(18)22)23(16(3)24)17-10-6-5-7-11-17/h5-13,15,20H,4,14H2,1-3H3/t15-,20+/m1/s1	C21H24N2O2	DRQJSDYVORTCEY-QRWLVFNGSA-N	336.428	CCC(=O)N1[C@@H](C[C@@H](C2=CC=CC=C21)N(C3=CC=CC=C3)C(=O)C)C				lincs	LSM-32186;	;formula	C21H24N2O2
chebi:121892				4-amino-5-[(4-methylphenyl)-oxomethyl]-2-(prop-2-enylamino)-3-thiophenecarbonitrile		InChI=1S/C16H15N3OS/c1-3-8-19-16-12(9-17)13(18)15(21-16)14(20)11-6-4-10(2)5-7-11/h3-7,19H,1,8,18H2,2H3	CC1=CC=C(C=C1)C(=O)C2=C(C(=C(S2)NCC=C)C#N)N	297.376	C16H15N3OS	XMEZUIVLHTUGEP-UHFFFAOYSA-N		chebi:76224		lincs	LSM-33335;	;formula	C16H15N3OS
chebi:59161				(Z)-2-methyl-6-methyleneoct-4-ene		138.24990	InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h6,8-9H,4-5,7H2,1-3H3/b8-6-	(4Z)-2-methyl-6-methylideneoct-4-ene	C10H18	SSYBWXAZYSPBMF-VURMDHGXSA-N	CCC(=C)\\C=C/CC(C)C	(Z)-2-methyl-6-methyleneoct-4-ene				cas	79186-83-7;	;beilstein	5238025;	;pmid	16780354;	;formula	C10H18;	;reaxys	5238025
chebi:101301				(2S,3S,3aR,9bR)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid		434.460	C1[C@H]2[C@@H]([C@H](N([C@H]2C3=CC=C(C(=O)N31)C4=CC=CC=C4)CC5=CC=CC=C5F)C(=O)O)CO	InChI=1S/C25H23FN2O4/c26-20-9-5-4-8-16(20)12-28-22-18(19(14-29)23(28)25(31)32)13-27-21(22)11-10-17(24(27)30)15-6-2-1-3-7-15/h1-11,18-19,22-23,29H,12-14H2,(H,31,32)/t18-,19-,22+,23-/m0/s1	C25H23FN2O4	CTVHZJUSZJAUDM-LBVMUVSTSA-N				lincs	LSM-12667;	;formula	C25H23FN2O4
chebi:78601				11,21-dioxoprogesterone		InChI=1S/C21H26O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,11,14-16,19H,3-8,10H2,1-2H3/t14-,15-,16+,19+,20-,21-/m0/s1	pregn-4-ene-3,11,20,21-tetraone	342.42870	4-pregnen-3,11,20-trione-21-al	GWUQLPRDKICNSB-KJQYFISQSA-N	C21H26O4	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)C=O	3,11,20-trioxopregn-4-en-21-al		chebi:36885	chebi:47909	chebi:47787	chebi:131565	chebi:36886		reaxys	3167679;	;formula	C21H26O4
chebi:49302		chebi:35967	chebi:19626		2-hydroxy monocarboxylic acid		2-hydroxy acid	2-hydroxy monocarboxylic acids		chebi:35868		formula	
chebi:29339				azanediyl (triplet)		[N][H]	NH	15.01468	PDCKRJPYJMCOFO-UHFFFAOYSA-N	azanylidene	InChI=1S/HN/h1H	hydridonitrogen(2.) (triplet)	NH(2.)	azanediyl (triplet)	nitrene	azanediyl	imidogen	HN				cas	13774-92-0;	;gmelin	66;	;formula	HN
chebi:130205				LSM-41754		C[C@H]1CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C	GZBXCCCGVZBCNA-SMMRIJLZSA-N	C23H31N3O5	429.510	InChI=1S/C23H31N3O5/c1-15-13-26(3)23(28)18-7-5-6-16(12-24)21(18)30-14-20-19(29-4)9-8-17(31-20)10-11-25(2)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17-,19+,20+/m0/s1		chebi:24995		lincs	LSM-41754;	;formula	C23H31N3O5
chebi:81164				Metoxadiazone		222.19740	COc1nn(-c2ccccc2OC)c(=O)o1	LTMQQEMGRMBUSL-UHFFFAOYSA-N	C10H10N2O4	InChI=1S/C10H10N2O4/c1-14-8-6-4-3-5-7(8)12-10(13)16-9(11-12)15-2/h3-6H,1-2H3		chebi:51683		cas	60589-06-2;	;kegg	C17532;	;formula	C10H10N2O4
chebi:50653				schizophyllan		G4	Schizophyllan		chebi:28793		kegg	G00552;	;formula	
chebi:115272				N-[(4R,7R,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide		DXCXCRUBZQZACJ-NIAOJTHTSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4=C(C=CC(=C4)F)F	InChI=1S/C30H34F3N3O5S/c1-19-15-36(16-21-12-23(32)8-10-27(21)33)20(2)18-41-28-11-9-24(14-26(28)30(37)35(3)17-29(19)40-4)34-42(38,39)25-7-5-6-22(31)13-25/h5-14,19-20,29,34H,15-18H2,1-4H3/t19-,20-,29-/m1/s1	605.670	C30H34F3N3O5S		chebi:24995		lincs	LSM-26729;	;formula	C30H34F3N3O5S
chebi:70855				monomethyl adipate		methyl adipate	6-methoxy-6-oxohexanoic acid	InChI=1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9)	Adipic acid monomethyl ester	C7H12O4	160.16780	UOBSVARXACCLLH-UHFFFAOYSA-N	COC(=O)CCCCC(O)=O	Monomethyl 1,6-hexanedioate	1-methyl ester Hexanedioic acid		chebi:36244		cas	627-91-8;	;patent	WO2008095614	WO9843939;	;pmid	1891773	22770225	19430194;	;formula	C7H12O4;	;reaxys	1766411
chebi:106350				N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide		InChI=1S/C26H32N2O5S/c1-5-26(30)27(4)17-24-19(2)16-28(20(3)18-29)34(31,32)25-14-13-22(15-23(25)33-24)12-11-21-9-7-6-8-10-21/h6-10,13-15,19-20,24,29H,5,16-18H2,1-4H3/t19-,20-,24-/m0/s1	RTCSRSPLRRSOHD-SKPFHBQLSA-N	C26H32N2O5S	484.610	CCC(=O)N(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC3=CC=CC=C3)[C@@H](C)CO)C		chebi:35618		lincs	LSM-17710;	;formula	C26H32N2O5S
chebi:76065				1-oleoyl-2-palmitoylglycerol		InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17-	CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC\\C=C/CCCCCCCC	1-(9Z)-octadecenoyl-2-hexadecanoylglycerol	C37H70O5	2-(hexadecanoyloxy)-3-hydroxypropyl (9Z)-octadec-9-enoate	DOZKMFVMCATMEH-ZCXUNETKSA-N	3-hydroxy-2-(palmitoyloxy)propyl (9Z)-octadec-9-enoate	594.94870		chebi:49172		reaxys	4026990;	;formula	C37H70O5
chebi:101476				2-[(1S,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide		CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	InChI=1S/C31H35N3O5/c1-34(2)18-30(37)33-23-12-13-27-25(14-23)26-15-24(38-28(19-35)31(26)39-27)16-29(36)32-17-20-8-10-22(11-9-20)21-6-4-3-5-7-21/h3-14,24,26,28,31,35H,15-19H2,1-2H3,(H,32,36)(H,33,37)/t24-,26-,28-,31+/m0/s1	BRDKARYWUSDFKE-CWFQFANUSA-N	529.628	C31H35N3O5				lincs	LSM-12839;	;formula	C31H35N3O5
chebi:126955				(3S)-2-acetyl-N-ethyl-3-(2-hydroxyethyl)-4-[3-(5-pyrimidinyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		InChI=1S/C24H25N5O3/c1-3-27-24(32)20-10-18-13-29(15(2)31)21(7-8-30)22(18)23(28-20)17-6-4-5-16(9-17)19-11-25-14-26-12-19/h4-6,9-12,14,21,30H,3,7-8,13H2,1-2H3,(H,27,32)/t21-/m0/s1	C24H25N5O3	CCNC(=O)C1=NC(=C2[C@@H](N(CC2=C1)C(=O)C)CCO)C3=CC=CC(=C3)C4=CN=CN=C4	KYUSNWFIEQEQHP-NRFANRHFSA-N	431.488				lincs	LSM-38518;	;formula	C24H25N5O3
chebi:43000		chebi:5235	chebi:42996		guanosine 5'-[gamma-thio]triphosphate		Guanosine 5'-O-(3-thiotriphosphate)	gamma-Thio-GTP	XOFLBQFBSOEHOG-UUOKFMHZSA-N	InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1	guanosine 5'-(tetrahydrogen 5-thiotriphosphate)	Guanosine 5'-(gamma-S)triphosphate	5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE	C10H16N5O13P3S	GTP-gamma-S	GTP gamma S	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O	539.24722				cas	37589-80-3;	;drugbank	DB01864;	;pdbechem	GSP;	;kegg	C01806;	;formula	539.24722	C10H16N5O13P3S
chebi:116995				2-(thiophen-2-ylsulfonylamino)benzoic acid [2-(cyclohexylamino)-2-oxoethyl] ester		InChI=1S/C19H22N2O5S2/c22-17(20-14-7-2-1-3-8-14)13-26-19(23)15-9-4-5-10-16(15)21-28(24,25)18-11-6-12-27-18/h4-6,9-12,14,21H,1-3,7-8,13H2,(H,20,22)	C1CCC(CC1)NC(=O)COC(=O)C2=CC=CC=C2NS(=O)(=O)C3=CC=CS3	422.521	C19H22N2O5S2	JWUYEOWKOMTYAL-UHFFFAOYSA-N		chebi:36054		lincs	LSM-28443;	;formula	C19H22N2O5S2
chebi:77240				alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		LNFPIII	C51H89N2O27R	N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	1162.24960	N-[(2S,3R,4E)-1-{[alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	LNFP-III	N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide		chebi:90379	chebi:23073		pmid	24059473;	;formula	C51H89N2O27R
chebi:129590				2-(dimethylamino)-1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(5-pyrimidinylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		492.614	MGUUOJXERVIBLO-HSZRJFAPSA-N	C27H36N6O3	InChI=1S/C27H36N6O3/c1-30(2)15-24(35)33-17-27(7-9-32(10-8-27)14-19-12-28-18-29-13-19)25-21-6-5-20(36-4)11-22(21)31(3)26(25)23(33)16-34/h5-6,11-13,18,23,34H,7-10,14-17H2,1-4H3/t23-/m1/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)CC5=CN=CN=C5)C(=O)CN(C)C)CO				lincs	LSM-41141;	;formula	C27H36N6O3
chebi:17319		chebi:40099	chebi:20493	chebi:1960	chebi:12061		5'-deoxyadenosine		C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	251.24190	XGYIMTFOTBMPFP-KQYNXXCUSA-N	InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1	5'-Deoxyadenosine	5'-DEOXYADENOSINE	5'-deoxyadenosine	C10H13N5O3		chebi:22260	chebi:36988		pmid	23615610	15116424;	;pdbechem	5AD;	;kegg	C05198;	;hmdb	HMDB01983;	;formula	C10H13N5O3;	;cas	4754-39-6;	;metacyc	CH33ADO;	;reaxys	91536
chebi:120191				3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxanyl]benzamide		COC1=CC=C(C=C1)CNC(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	430.470	InChI=1S/C23H27FN2O5/c1-30-18-7-5-15(6-8-18)13-25-22(28)12-19-9-10-20(21(14-27)31-19)26-23(29)16-3-2-4-17(24)11-16/h2-8,11,19-21,27H,9-10,12-14H2,1H3,(H,25,28)(H,26,29)/t19-,20-,21+/m1/s1	DVYXTDYPIFUIBC-NJYVYQBISA-N	C23H27FN2O5				lincs	LSM-31634;	;formula	C23H27FN2O5
chebi:89080				PC(20:2(11Z,14Z)/18:1(9Z))		Phosphatidylcholine(20:2n6/18:1n9)	(2-{[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(20:2w6/18:1w9)	Phosphatidylcholine(38:3)	Lecithin	Phosphatidylcholine(20:2/18:1)	PC aa C38:3	1-Eicosadienoyl-2-oleoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(20:2w6/18:1w9)	PC(20:2/18:1)	PC(20:2n6/18:1n9)	GPCho(20:2w6/18:1w9)	812.152	InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h14,16,20-22,24,44H,6-13,15,17-19,23,25-43H2,1-5H3/b16-14-,22-20-,24-21-/t44-/m1/s1	GPCho(20:2n6/18:1n9)	GPCho(38:3)	YULWBFNKMAKVNZ-UETRTARBSA-N	GPCho(20:2/18:1)	PC(38:3)	C46H86NO8P		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08335;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H86NO8P;	;pmid	24023812
chebi:48701				7alpha,24-dihydroxycholest-4-en-3-one		7alpha,24-dihydroxycholest-4-en-3-one	LFFHZNXDGBQZCO-XGEBBOSUSA-N	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C	C27H44O3	416.63646	InChI=1S/C27H44O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1	4-cholesten-7alpha,24-diol-3-one		chebi:47788		kegg	C17331;	;formula	C27H44O3
chebi:98300				2-[(1S,3R,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=NC=C5	480.557	CSQKNNUUWCECGY-ASASOQJESA-N	C26H32N4O5	InChI=1S/C26H32N4O5/c31-15-23-25-21(12-19(34-23)13-24(32)28-14-16-7-9-27-10-8-16)20-11-18(5-6-22(20)35-25)30-26(33)29-17-3-1-2-4-17/h5-11,17,19,21,23,25,31H,1-4,12-15H2,(H,28,32)(H2,29,30,33)/t19-,21-,23+,25+/m1/s1				lincs	LSM-9679;	;formula	C26H32N4O5
chebi:99426				N-cyclohexyl-2-[(2S,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		C1CCC(CC1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	C20H27FN2O5S	InChI=1S/C20H27FN2O5S/c21-14-6-9-17(10-7-14)29(26,27)23-18-11-8-16(28-19(18)13-24)12-20(25)22-15-4-2-1-3-5-15/h6-11,15-16,18-19,23-24H,1-5,12-13H2,(H,22,25)/t16-,18-,19+/m0/s1	VZTWMEPVNSFWIB-YTQUADARSA-N	426.504		chebi:35358		lincs	LSM-10805;	;formula	C20H27FN2O5S
chebi:86566				4-methoxy-alpha-methylbenzyl alcohol		COc1ccc(cc1)C(C)O	C9H12O2	IUUULXXWNYKJSL-UHFFFAOYSA-N	152.19040	InChI=1S/C9H12O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7,10H,1-2H3	1-(4-methoxyphenyl)ethan-1-ol		chebi:25235	chebi:22743		cas	3319-15-1;	;reaxys	2043521;	;formula	C9H12O2;	;pmid	18075700
chebi:84464				11-PAHSA		InChI=1S/C34H66O4/c1-3-5-7-9-10-11-12-13-14-15-19-23-27-31-34(37)38-32(28-24-20-8-6-4-2)29-25-21-17-16-18-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC(O)=O	11-(hexadecanoyloxy)octadecanoic acid	11-(palmitoyloxy)octadecanoic acid	11-(palmitoyloxy)stearic acid	palmitic acid-11-hydroxystearic acid	SMPUVWFQRGEBKE-UHFFFAOYSA-N	538.88540	C34H66O4		chebi:84426	chebi:15904		pmid	25303528;	;formula	C34H66O4
chebi:131587				12-ethyl-8-propyl-3-vinylbacteriochlorophyllide d		C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CCC)C(=C2C)C=C	KEGFWQJFYCEKAJ-ZWHLOQRUSA-L	InChI=1S/C35H38N4O3.Mg/c1-7-10-22-18(5)26-15-28-20(8-2)17(4)25(36-28)14-27-19(6)23(11-12-32(41)42)34(38-27)24-13-31(40)33-21(9-3)29(39-35(24)33)16-30(22)37-26;/h8,14-16,19,23H,2,7,9-13H2,1,3-6H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/t19-,23-;/m0./s1	584.992	{3-[(3S,4S)-9-ethenyl-18-ethyl-4,8,13-trimethyl-20-oxo-14-propylphorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium	C35H36MgN4O3		chebi:25384		metacyc	CPD-18843;	;formula	C35H36MgN4O3
chebi:94690				5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]thiazolidine-2,4-dione		C11H5F2NO4S	SRLVNYDXMUGOFI-UHFFFAOYSA-N	C1=CC2=C(C=C1C=C3C(=O)NC(=O)S3)OC(O2)(F)F	285.225	InChI=1S/C11H5F2NO4S/c12-11(13)17-6-2-1-5(3-7(6)18-11)4-8-9(15)14-10(16)19-8/h1-4H,(H,14,15,16)				lincs	LSM-5728;	;formula	C11H5F2NO4S
chebi:92822				1-(2,4-difluorophenyl)-3-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]-2-fluorophenyl]urea		LFKQSJNCVRGFCC-UHFFFAOYSA-N	469.414	COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC(=C(C=C3)NC(=O)NC4=C(C=C(C=C4)F)F)F	InChI=1S/C24H18F3N3O4/c1-32-22-11-15-20(12-23(22)33-2)28-8-7-21(15)34-14-4-6-19(17(27)10-14)30-24(31)29-18-5-3-13(25)9-16(18)26/h3-12H,1-2H3,(H2,29,30,31)	C24H18F3N3O4		chebi:35618		lincs	LSM-3040;	;formula	C24H18F3N3O4
chebi:92776				1-[4-[4-(2-furanylmethylamino)phenyl]-1-piperazinyl]ethanone		InChI=1S/C17H21N3O2/c1-14(21)19-8-10-20(11-9-19)16-6-4-15(5-7-16)18-13-17-3-2-12-22-17/h2-7,12,18H,8-11,13H2,1H3	ZYBBIBXBPXBJPS-UHFFFAOYSA-N	CC(=O)N1CCN(CC1)C2=CC=C(C=C2)NCC3=CC=CO3	C17H21N3O2	299.368				lincs	LSM-2977;	;formula	C17H21N3O2
chebi:65891				exiguaflavanone A		424.48620	[H][C@]1(CC(=O)c2c(O)cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O1)c1c(O)cccc1O	FPUREMWTZVLZBZ-QRQCRPRQSA-N	InChI=1S/C25H28O6/c1-13(2)8-9-15(14(3)4)10-16-19(28)11-20(29)24-21(30)12-22(31-25(16)24)23-17(26)6-5-7-18(23)27/h5-8,11,15,22,26-29H,3,9-10,12H2,1-2,4H3/t15-,22+/m1/s1	(2S)-2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-chromen-4-one	C25H28O6		chebi:38742		lipid_maps_instance	LMPK12140111;	;pmid	9748386;	;formula	C25H28O6;	;reaxys	5362663
chebi:41498				4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine		4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine	InChI=1S/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)	4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-AMINE	206.26866	CTFDMGIBHFQWKB-UHFFFAOYSA-N	C9H10N4S	[H]N([H])c1nc([H])c([H])c(n1)-c1sc(nc1C([H])([H])[H])C([H])([H])[H]				pdbechem	CK2;	;formula	C9H10N4S
chebi:9847				UH-301		265.367	C16H24FNO	CCCN(CCC)C1CCc2c(F)ccc(O)c2C1	UH-301	InChI=1S/C16H24FNO/c1-3-9-18(10-4-2)12-5-6-13-14(11-12)16(19)8-7-15(13)17/h7-8,12,19H,3-6,9-11H2,1-2H3	FNKBVTBXFLSTPB-UHFFFAOYSA-N				cas	127126-21-0;	;kegg	C11698;	;formula	C16H24FNO
chebi:106769				N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C	InChI=1S/C27H42F3N3O5/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)38-20(3)8-6-7-13-37-24(18)16-32(4)5/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19-,20-,24+/m0/s1	C27H42F3N3O5	JFWSYQFTTWMPPF-AZXNSQLWSA-N	545.636		chebi:24995		lincs	LSM-18124;	;formula	C27H42F3N3O5
chebi:79557				17beta-Hydroxy-2alpha-(hydroxymethyl)-5alpha-androstan-3-one		320.46630	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)[C@H](CO)C[C@]34C)[C@@H]1CC[C@@H]2O	C20H32O3	InChI=1S/C20H32O3/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17(22)12(11-21)10-20(13,16)2/h12-16,18,21,23H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-,20-/m0/s1	OKOKLFXLKDXQOK-VDBAHQDGSA-N				cas	566-52-9;	;kegg	C15035;	;formula	C20H32O3
chebi:127443				1-[(3R,9S,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C34H46ClN5O8S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl	720.278	XQVZVPLVZQHPJK-ZAUAPEEVSA-N	InChI=1S/C34H46ClN5O8S/c1-21-18-40(22(2)20-41)33(42)29-17-27(36-34(43)37-32-24(4)38-48-25(32)5)12-15-30(29)47-23(3)9-7-8-16-46-31(21)19-39(6)49(44,45)28-13-10-26(35)11-14-28/h10-15,17,21-23,31,41H,7-9,16,18-20H2,1-6H3,(H2,36,37,43)/t21-,22-,23+,31+/m0/s1		chebi:24995		lincs	LSM-39001;	;formula	C34H46ClN5O8S
chebi:25				(+)-iridodial		168.23284	(1R,2S,5R)-2-methyl-5-[(1R)-1-methyl-2-oxoethyl]cyclopentanecarbaldehyde	HMCYXRFNNOPPPR-AXTSPUMRSA-N	C10H16O2	(+)-Iridodial	[H][C@@]1(CC[C@H](C)[C@@]1([H])C=O)[C@@H](C)C=O	InChI=1S/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3/t7-,8-,9+,10+/m0/s1		chebi:5964		beilstein	4377783;	;kegg	C09785;	;formula	C10H16O2;	;lipid_maps_instance	LMPR0102070011;	;cas	550-45-8;	;reaxys	4377783;	;knapsack	C00003085
chebi:85965				UDP-N-acetyltunicamine-uracil		HECRCVMEGBDFBF-UHRWQZKYSA-N	C26H37N5O22P2	833.53980	CC(=O)N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	InChI=1S/C26H37N5O22P2/c1-8(32)27-14-17(38)15(36)10(6-9(33)21-18(39)20(41)23(51-21)31-5-3-13(35)29-26(31)43)50-24(14)52-55(46,47)53-54(44,45)48-7-11-16(37)19(40)22(49-11)30-4-2-12(34)28-25(30)42/h2-5,9-11,14-24,33,36-41H,6-7H2,1H3,(H,27,32)(H,44,45)(H,46,47)(H,28,34,42)(H,29,35,43)/t9?,10-,11-,14-,15+,16-,17-,18+,19-,20-,21-,22-,23-,24-/m1/s1		chebi:35262	chebi:27242		pmid	22172915;	;formula	C26H37N5O22P2
chebi:99997				N-[(2S,4aS,12aS)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide		InChI=1S/C30H36FN3O5/c1-34-25-12-11-23(16-28(35)32-17-19-6-3-2-4-7-19)39-27(25)18-38-26-13-10-22(15-24(26)30(34)37)33-29(36)20-8-5-9-21(31)14-20/h5,8-10,13-15,19,23,25,27H,2-4,6-7,11-12,16-18H2,1H3,(H,32,35)(H,33,36)/t23-,25-,27+/m0/s1	537.623	BSKZHQCAOYVBFU-SCTDOJESSA-N	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)F)CC(=O)NCC5CCCCC5	C30H36FN3O5				lincs	LSM-11376;	;formula	C30H36FN3O5
chebi:93460				4-[2-[(6-chloro-4-quinazolinyl)amino]ethyl]phenol		C1=CC(=CC=C1CCNC2=NC=NC3=C2C=C(C=C3)Cl)O	InChI=1S/C16H14ClN3O/c17-12-3-6-15-14(9-12)16(20-10-19-15)18-8-7-11-1-4-13(21)5-2-11/h1-6,9-10,21H,7-8H2,(H,18,19,20)	C16H14ClN3O	MZQYEXKXFXQJMD-UHFFFAOYSA-N	299.755				lincs	LSM-3872;	;formula	C16H14ClN3O
chebi:71122				N-(2-hydroxydocosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		1-O-beta-D-glucosyl-4-hydroxy-N-(2-hydroxydocosanoyl)-15-methylhexadecasphinganine	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	804.18890	C45H89NO10	WEZNHIWHEVJNDO-DPFZPGNQSA-N	InChI=1S/C45H89NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-38(49)44(54)46-36(34-55-45-43(53)42(52)41(51)39(33-47)56-45)40(50)37(48)31-28-25-22-20-19-21-24-27-30-35(2)3/h35-43,45,47-53H,4-34H2,1-3H3,(H,46,54)/t36-,37+,38?,39+,40-,41+,42-,43+,45+/m0/s1		chebi:70814		formula	C45H89NO10
chebi:119510				N-[[(2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		XZDMLRGMHLQVSQ-CZSZKKDXSA-N	InChI=1S/C29H36N4O5/c1-20-17-33(21(2)19-34)28(36)24-13-23(8-11-29(37)9-4-5-10-29)16-31-27(24)38-25(20)18-32(3)26(35)14-22-7-6-12-30-15-22/h6-7,12-13,15-16,20-21,25,34,37H,4-5,9-10,14,17-19H2,1-3H3/t20-,21+,25+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@@H](C)CO	C29H36N4O5	520.621		chebi:35618		lincs	LSM-30957;	;formula	C29H36N4O5
chebi:48965				trans-chalcone		Benzylideneacetophenone	trans-benzalacetophenone	(E)-benzylideneacetophenone	trans-benzylideneacetophenone	208.25518	DQFBYFPFKXHELB-VAWYXSNFSA-N	1,3-Diphenyl-2-propen-1-one	(E)-chalcone	InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+	(2E)-1,3-diphenylprop-2-en-1-one	(2E)-1,3-diphenyl-2-propen-1-one	phenyl (E)--2-phenylethenyl ketone	(E)-1,3-diphenyl-2-propen-1-one	C15H12O	O=C(\\C=C\\c1ccccc1)c1ccccc1	phenyl trans-styryl ketone		chebi:27618		wikipedia	Chalcone;	;beilstein	742765;	;kegg	C15589	C01484;	;hmdb	HMDB03066;	;formula	C15H12O;	;gmelin	556122;	;cas	94-41-7	614-47-1;	;pmid	22428920	24044691	20857221;	;reaxys	742765
chebi:47673				2-chloro-5-(5-\{(E)-[(2Z)-3-(2-methoxyethyl)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-ylidene]methyl\}furan-2-yl)benzoic acid		[H]OC(=O)c1c([H])c(c([H])c([H])c1Cl)-c1oc(c([H])c1[H])C(\\[H])=C1/S\\C(=N/c2c([H])c([H])c([H])c([H])c2[H])N(C1=O)C([H])([H])C([H])([H])OC([H])([H])[H]	2-chloro-5-(5-{(E)-[(2Z)-3-(2-methoxyethyl)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid	InChI=1S/C24H19ClN2O5S/c1-31-12-11-27-22(28)21(33-24(27)26-16-5-3-2-4-6-16)14-17-8-10-20(32-17)15-7-9-19(25)18(13-15)23(29)30/h2-10,13-14H,11-12H2,1H3,(H,29,30)/b21-14-,26-24-	482.93684	C24H19ClN2O5S	2-CHLORO-5-(5-{(E)-[(2Z)-3-(2-METHOXYETHYL)-4-OXO-2-(PHENYLIMINO)-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}-2-FURYL)BENZOIC ACID	BLYOIVXXTIAFFL-ZHUSSGSBSA-N				pdbechem	SCB;	;formula	C24H19ClN2O5S
chebi:88198				Chrome fast yellow 8GL (acid form)		Mordant yellow 33 free acid	428.374	Luxine pure yellow 6G free acid	YJRPOOSSHYJYMO-UHFFFAOYSA-N	5-(6-amino-1,3-dioxo-5-sulfo-1H-benzo[de]isoquinolin-2(3H)-yl)-2-hydroxybenzoic acid	C19H12N2O8S	Luxine pure yellow 6G (acid form)	InChI=1S/C19H12N2O8S/c20-16-9-2-1-3-10-15(9)12(7-14(16)30(27,28)29)18(24)21(17(10)23)8-4-5-13(22)11(6-8)19(25)26/h1-7,22H,20H2,(H,25,26)(H,27,28,29)	C1=2C(=C(C=C3C(N(C(C(=CC=C1)C23)=O)C=4C=CC(=C(C4)C(=O)O)O)=O)S(O)(=O)=O)N	Mordant yellow 33 (acid form)	Chrome fast yellow 8GL free acid		chebi:35356	chebi:50471	chebi:33555	chebi:25389		formula	C19H12N2O8S
chebi:107644				1,3-benzodioxole-5-carboxylic acid		VDVJGIYXDVPQLP-UHFFFAOYSA-N	C8H6O4	166.131	C1OC2=C(O1)C=C(C=C2)C(=O)O	InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)				lincs	LSM-19007;	;formula	C8H6O4
chebi:17477		chebi:15289	chebi:9883	chebi:27211	chebi:27212		uracil-5-carboxylic acid		Uracil 5-carboxylate	2,4-Dihydroxy-5-pyrimidinecarboxylic acid	Isoorotic acid	2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid	5-Carboxyuracil	156.09630	ZXYAAVBXHKCJJB-UHFFFAOYSA-N	C5H4N2O4	uracil 5-carboxylic acid	Uracil-5-carboxylic acid	InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)	OC(=O)c1c[nH]c(=O)[nH]c1=O	Uracil 5-carboxylic acid	Steviolbioside		chebi:26447		cas	23945-44-0;	;kegg	C03030;	;formula	C5H4N2O4
chebi:71435				3-hydroxyisopentadecanoyl-CoA(4-)		3-hydroxy-13-methylmyristoyl-CoA(4-)	InChI=1S/C36H64N7O18P3S/c1-23(2)12-10-8-6-5-7-9-11-13-24(44)18-27(46)65-17-16-38-26(45)14-15-39-34(49)31(48)36(3,4)20-58-64(55,56)61-63(53,54)57-19-25-30(60-62(50,51)52)29(47)35(59-25)43-22-42-28-32(37)40-21-41-33(28)43/h21-25,29-31,35,44,47-48H,5-20H2,1-4H3,(H,38,45)(H,39,49)(H,53,54)(H,55,56)(H2,37,40,41)(H2,50,51,52)/p-4/t24?,25-,29-,30-,31+,35-/m1/s1	1003.88400	3-hydroxy-13-methyltetradecanoyl-coenzyme A(4-)	3-hydroxyisopentadecanoyl-coenzyme A(4-)	3-hydroxyisopentadecanoyl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-13-methyltetradecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	3-hydroxy-13-methylmyristoyl-coenzyme A(4-)	LWXQJJYOZWNPDR-ZJHONPRDSA-J	3-hydroxy-13-methyltetradecanoyl-CoA(4-)	CC(C)CCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C36H60N7O18P3S		chebi:84948	chebi:65102		formula	C36H60N7O18P3S
chebi:131082				1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		InChI=1S/C37H40N4O7/c1-24-19-41(25(2)22-42)36(43)31-17-27(38-37(44)39-28-12-16-33-34(18-28)46-23-45-33)11-15-32(31)48-35(24)21-40(3)20-26-9-13-30(14-10-26)47-29-7-5-4-6-8-29/h4-18,24-25,35,42H,19-23H2,1-3H3,(H2,38,39,44)/t24-,25+,35-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CN(C)CC5=CC=C(C=C5)OC6=CC=CC=C6)[C@@H](C)CO	C37H40N4O7	SIHGKWCNYKQFFR-ZENPUIFLSA-N	652.738		chebi:35618		lincs	LSM-42630;	;formula	C37H40N4O7
chebi:98461				N-[(2R,4aS,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxyacetamide		C28H33N3O6	HUCZTLCWVGQLCW-NMVJMZGASA-N	InChI=1S/C28H33N3O6/c1-30-23-9-8-21(14-27(33)31-12-11-18-5-3-4-6-19(18)15-31)37-25(23)16-36-24-10-7-20(13-22(24)28(30)34)29-26(32)17-35-2/h3-7,10,13,21,23,25H,8-9,11-12,14-17H2,1-2H3,(H,29,32)/t21-,23+,25-/m1/s1	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)COC)CC(=O)N4CCC5=CC=CC=C5C4	507.579				lincs	LSM-9840;	;formula	C28H33N3O6
chebi:133240				N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine		N1=C(N=C(N=C1C(C)F)N)NC2C(CC3=C2C=C(C=C3)C)C	InChI=1S/C16H20FN5/c1-8-4-5-11-7-9(2)13(12(11)6-8)19-16-21-14(10(3)17)20-15(18)22-16/h4-6,9-10,13H,7H2,1-3H3,(H3,18,19,20,21,22)	YFONKFDEZLYQDH-UHFFFAOYSA-N	N-(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine	C16H20FN5	301.363				formula	C16H20FN5
chebi:124071				N-[(3S,9S,10S)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4	C35H44N4O6	InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26-,32+/m0/s1	IDICBOGPMQOFGC-ZVJSOJQNSA-N	616.748		chebi:24995		lincs	LSM-35513;	;formula	C35H44N4O6
chebi:83177				cis-(1S,2S)-sedaxane		N-{2-[(1S,2S)-1,1'-bi(cyclopropyl)-2-yl]phenyl}-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide	Cn1cc(C(=O)Nc2ccccc2[C@H]2C[C@H]2C2CC2)c(n1)C(F)F	InChI=1S/C18H19F2N3O/c1-23-9-14(16(22-23)17(19)20)18(24)21-15-5-3-2-4-11(15)13-8-12(13)10-6-7-10/h2-5,9-10,12-13,17H,6-8H2,1H3,(H,21,24)/t12-,13+/m0/s1	XQJQCBDIXRIYRP-QWHCGFSZSA-N	C18H19F2N3O	331.35980		chebi:83174		formula	C18H19F2N3O
chebi:16651		chebi:18783	chebi:12411	chebi:11065		(S)-lactate		89.07000	C3H5O3	C[C@H](O)C([O-])=O	L(+)-lactate	L-(+)-lactate	(S)-lactate	JVTAAEKCZFNVCJ-REOHCLBHSA-M	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1	(2S)-2-hydroxypropanoate	(+)-lactate	L-lactate		chebi:24996		um-bbd_compid	c0152;	;kegg	C00186;	;formula	C3H5O3;	;gmelin	324523;	;beilstein	4655977;	;reaxys	4655977;	;metacyc	L-LACTATE
chebi:106136				N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide		RTCSRSPLRRSOHD-MZLICYQSSA-N	CCC(=O)N(C)C[C@@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC3=CC=CC=C3)[C@@H](C)CO)C	C26H32N2O5S	484.610	InChI=1S/C26H32N2O5S/c1-5-26(30)27(4)17-24-19(2)16-28(20(3)18-29)34(31,32)25-14-13-22(15-23(25)33-24)12-11-21-9-7-6-8-10-21/h6-10,13-15,19-20,24,29H,5,16-18H2,1-4H3/t19-,20-,24+/m0/s1		chebi:35618		lincs	LSM-17497;	;formula	C26H32N2O5S
chebi:80982				p-Hydroxybenzyldesulphoglucosinolate		OC[C@H]1O[C@@H](S\\C(Cc2ccc(O)cc2)=N/O)[C@H](O)[C@@H](O)[C@@H]1O	Desulfo-p-hydroxybenzylglucosinolate	C14H19NO7S	SOUNOQPUSGGIJJ-RFEZBLSLSA-N	345.36800	InChI=1S/C14H19NO7S/c16-6-9-11(18)12(19)13(20)14(22-9)23-10(15-21)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-21H,5-6H2/b15-10-/t9-,11-,12+,13-,14+/m1/s1				kegg	C17240;	;formula	C14H19NO7S
chebi:97201				N-[(2S,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		InChI=1S/C23H33ClN2O4S/c1-18(14-26(19(2)17-27)15-20-10-8-9-13-22(20)24)23(30-4)16-25(3)31(28,29)21-11-6-5-7-12-21/h5-13,18-19,23,27H,14-17H2,1-4H3/t18-,19-,23+/m0/s1	C23H33ClN2O4S	C[C@@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@@H](CN(C)S(=O)(=O)C2=CC=CC=C2)OC	BNYRIOADMGPGIR-SFYKDHMMSA-N	469.039		chebi:35358		lincs	LSM-8580;	;formula	C23H33ClN2O4S
chebi:90123				6-CM-H2DCFDA		C27H19Cl3O8	577.795	acetic 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-4-(chloromethyl)benzoic anhydride	C1(=CC(=CC=C1C(OC(=O)C)=O)CCl)C2C=3C=C(C(=CC3OC=4C=C(C(=CC24)Cl)OC(=O)C)OC(=O)C)Cl	VTCFEPXKEHCPGA-UHFFFAOYSA-N	InChI=1S/C27H19Cl3O8/c1-12(31)35-24-9-22-18(7-20(24)29)26(19-8-21(30)25(36-13(2)32)10-23(19)38-22)17-6-15(11-28)4-5-16(17)27(34)37-14(3)33/h4-10,26H,11H2,1-3H3	6-chloromethyl-2',7'-dichlorodihydrofluorescein diacetate, acetyl ester		chebi:47622		formula	C27H19Cl3O8
chebi:109566				5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-4-imidazolidinone		InChI=1S/C10H7N3O4S/c14-8-5(2-1-3-7(8)13(16)17)4-6-9(15)12-10(18)11-6/h1-4,14H,(H2,11,12,15,18)	C10H7N3O4S	265.247	VGLDMXKYORGLEN-UHFFFAOYSA-N	C1=CC(=C(C(=C1)[N+](=O)[O-])O)C=C2C(=O)NC(=S)N2				lincs	LSM-20994;	;formula	C10H7N3O4S
chebi:130444				[(1S)-7-methoxy-9-methyl-1'-(4-methylphenyl)sulfonyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		C23H27N3O4S	CC1=CC=C(C=C1)S(=O)(=O)N2CC3(C2)CN[C@@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO	441.545	WHTCQRCGQGHDMI-LJQANCHMSA-N	InChI=1S/C23H27N3O4S/c1-15-4-7-17(8-5-15)31(28,29)26-13-23(14-26)12-24-19(11-27)22-21(23)18-9-6-16(30-3)10-20(18)25(22)2/h4-10,19,24,27H,11-14H2,1-3H3/t19-/m1/s1				lincs	LSM-41993;	;formula	C23H27N3O4S
chebi:59975				1-neopentylpyrraline		C11H17NO2	5-hydroxymethyl-1-neopentylpyrrole-2-carbaldehyde	195.25820	InChI=1S/C11H17NO2/c1-11(2,3)8-12-9(6-13)4-5-10(12)7-14/h4-6,14H,7-8H2,1-3H3	WGSAYGPQJMOJFV-UHFFFAOYSA-N	1-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde	CC(C)(C)Cn1c(CO)ccc1C=O		chebi:131546		beilstein	5928260;	;reaxys	5928260;	;formula	C11H17NO2;	;pmid	1556177	2917974
chebi:113661				N-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		529.650	InChI=1S/C27H35N3O6S/c1-18-15-30(19(2)17-31)26(32)14-21-13-22(28-27(33)20-9-10-20)11-12-24(21)36-25(18)16-29(3)37(34,35)23-7-5-4-6-8-23/h4-8,11-13,18-20,25,31H,9-10,14-17H2,1-3H3,(H,28,33)/t18-,19+,25+/m0/s1	C27H35N3O6S	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO	MWSPHKIBVREWDU-OSWQYVSFSA-N		chebi:35358		lincs	LSM-25093;	;formula	C27H35N3O6S
chebi:76374				(R)-3-hydroxystearoyl-CoA(4-)		(3R)-hydroxyoctadecanoyl-CoA	InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t27-,28-,32-,33-,34+,38-/m1/s1	(R)-3-hydroxyoctadecanoyl-CoA(4-)	C39H66N7O18P3S	(R)-3-hydroxyoctadecanoyl-coenzyme A(4-)	CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	1045.96400	(R)-3-OH-C18:0-CoA(4-)	(R)-3-hydroxystearoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxyoctadecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	WZMAIEGYXCOYSH-MKPUJKMASA-J		chebi:84948	chebi:57319	chebi:65102		metacyc	CPD-10261;	;formula	C39H66N7O18P3S
chebi:103364				4,4,4-trifluoro-N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)35-23-10-11-25-24(15-23)28(40)37(21(4)18-38)16-20(3)26(42-14-8-7-9-22(5)43-25)17-36(6)27(39)12-13-30(31,32)33/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H2,34,35,41)/t20-,21+,22+,26+/m0/s1	C30H47F3N4O6	NPRRWKGRZALGNG-AVJFOWIRSA-N	616.714	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F		chebi:24995		lincs	LSM-14708;	;formula	C30H47F3N4O6
chebi:130498				(4R,7S)-4-(phenylmethyl)-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		InChI=1S/C19H26N4O2/c1-14(2)18-13-25-12-17-11-23(22-21-17)9-8-16(19(24)20-18)10-15-6-4-3-5-7-15/h3-7,11,14,16,18H,8-10,12-13H2,1-2H3,(H,20,24)/t16-,18+/m0/s1	C19H26N4O2	QOGRSGMMWNTNNL-FUHWJXTLSA-N	342.436	CC(C)[C@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=CC=C3)N=N2		chebi:24995		lincs	LSM-42047;	;formula	C19H26N4O2
chebi:89893				PC(o-16:1(9Z)/20:0)		C44H88NO7P	NEMVGIRAGVGOLH-RPBJOJELSA-N	Phosphatidylcholine(16:1/20:0)	(2-{[(2R)-3-[(9Z)-hexadec-9-en-1-yloxy]-2-(icosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(16:1w7/20:0)	Lecithin	O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])CCCCCCCC/C=C\\CCCCCC	GPCho(16:1n7/20:0)	Phosphatidylcholine(36:1)	PC(16:1/20:0)	GPCho(16:1/20:0)	PC(36:1)	InChI=1S/C44H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h17,19,43H,6-16,18,20-42H2,1-5H3/b19-17-/t43-/m1/s1	774.147	GPCho(16:1w7/20:0)	Phosphatidylcholine(16:1n7/20:0)	PC(O-36:1)	1-Palmitoleyl-2-arachidonyl-sn-glycero-3-phosphocholine	PC(16:1w7/20:0)	PC ae C36:1	PC(16:1n7/20:0)	GPCho(36:1)		chebi:36313		hmdb	HMDB13414;	;pmid	24023812;	;formula	C44H88NO7P
chebi:93639				N-[3-(2-benzofuranyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]acetamide		312.388	JJUQGLODCVYTCL-UHFFFAOYSA-N	C17H16N2O2S	CC(=O)NC1=C(C2=C(S1)CNCC2)C3=CC4=CC=CC=C4O3	InChI=1S/C17H16N2O2S/c1-10(20)19-17-16(12-6-7-18-9-15(12)22-17)14-8-11-4-2-3-5-13(11)21-14/h2-5,8,18H,6-7,9H2,1H3,(H,19,20)				lincs	LSM-4107;	;formula	C17H16N2O2S
chebi:9889				urea-1-carboxylic acid		Allophanic acid	InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)	Allophanate	NC(=O)NC(O)=O	(aminocarbonyl)carbamic acid	C2H4N2O3	allophanic acid	Urea-1-carboxylate	AVWRKZWQTYIKIY-UHFFFAOYSA-N	104.06484				cas	625-78-5;	;beilstein	1756623;	;kegg	C01010;	;formula	C2H4N2O3
chebi:130542				1,3-benzodioxol-5-yl-[(3R)-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-6-[4-morpholinyl(oxo)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone		JCVYOTDVYFHCTF-MUUNZHRXSA-N	C1COCCN1C(=O)C2=NC(=C3[C@H](N(CC3=C2)C(=O)C4=CC5=C(C=C4)OCO5)CCO)C6=CC=CC(=C6)C7=CC=C(C=C7)F	595.618	InChI=1S/C34H30FN3O6/c35-26-7-4-21(5-8-26)22-2-1-3-23(16-22)32-31-25(17-27(36-32)34(41)37-11-14-42-15-12-37)19-38(28(31)10-13-39)33(40)24-6-9-29-30(18-24)44-20-43-29/h1-9,16-18,28,39H,10-15,19-20H2/t28-/m1/s1	C34H30FN3O6				lincs	LSM-42091;	;formula	C34H30FN3O6
chebi:127353				N'-(2-aminophenyl)-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		STCNQGKHPZHYJD-KTYLLXISSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	711.815	C38H48F3N5O5	InChI=1S/C38H48F3N5O5/c1-25-21-46(26(2)24-47)37(50)20-28-19-30(43-35(48)11-5-4-6-12-36(49)44-32-10-8-7-9-31(32)42)17-18-33(28)51-34(25)23-45(3)22-27-13-15-29(16-14-27)38(39,40)41/h7-10,13-19,25-26,34,47H,4-6,11-12,20-24,42H2,1-3H3,(H,43,48)(H,44,49)/t25-,26-,34-/m0/s1				lincs	LSM-38911;	;formula	C38H48F3N5O5
chebi:27115				trihydroxybenzoic acid		trihydroxybenzoic acids		chebi:24676		
chebi:92242				N,N-dicyclohexyl-5-propyl-3-isoxazolecarboxamide		CCCC1=CC(=NO1)C(=O)N(C2CCCCC2)C3CCCCC3	InChI=1S/C19H30N2O2/c1-2-9-17-14-18(20-23-17)19(22)21(15-10-5-3-6-11-15)16-12-7-4-8-13-16/h14-16H,2-13H2,1H3	318.454	C19H30N2O2	XTUSMJNHGPASSE-UHFFFAOYSA-N				lincs	LSM-2294;	;formula	C19H30N2O2
chebi:32093				Rescimetol		C33H38N2O8	Rescimetol				cas	73573-42-9;	;kegg	D01894;	;formula	C33H38N2O8
chebi:130799				(1R,5S)-6-[(3-fluorophenyl)methyl]-7-[4-(3-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		372.479	WSVNFXWADMNKEI-XMGLRAKGSA-N	InChI=1S/C25H25FN2/c1-17-4-2-6-21(12-17)19-8-10-20(11-9-19)25-23-14-27-15-24(25)28(23)16-18-5-3-7-22(26)13-18/h2-13,23-25,27H,14-16H2,1H3/t23-,24+,25?	CC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4CC5=CC(=CC=C5)F	C25H25FN2				lincs	LSM-42348;	;formula	C25H25FN2
chebi:96850				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(3-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		459.583	GEARZFJDEYGDIT-YDHSSHFGSA-N	InChI=1S/C24H37N5O4/c1-18-13-28(19(2)16-30)24(31)9-6-10-29-21(12-25-26-29)17-33-23(18)15-27(3)14-20-7-5-8-22(11-20)32-4/h5,7-8,11-12,18-19,23,30H,6,9-10,13-17H2,1-4H3/t18-,19-,23-/m0/s1	C24H37N5O4	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=CC=C3)OC)[C@@H](C)CO		chebi:24995		lincs	LSM-8229;	;formula	C24H37N5O4
chebi:116813				(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]methanone		C22H22ClN3O3	FRSZNZNJHSDBGI-UHFFFAOYSA-N	InChI=1S/C22H22ClN3O3/c23-14-6-7-18-17(13-14)15-3-1-4-16(20(15)24-18)21(27)25-8-10-26(11-9-25)22(28)19-5-2-12-29-19/h2,5-7,12-13,16,24H,1,3-4,8-11H2	411.882	C1CC(C2=C(C1)C3=C(N2)C=CC(=C3)Cl)C(=O)N4CCN(CC4)C(=O)C5=CC=CO5				lincs	LSM-28264;	;formula	C22H22ClN3O3
chebi:108186				N-[4-(1-pyrrolidinylsulfonyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide		InChI=1S/C19H19N3O6S2/c23-18(13-22-19(24)16-5-1-2-6-17(16)30(22,27)28)20-14-7-9-15(10-8-14)29(25,26)21-11-3-4-12-21/h1-2,5-10H,3-4,11-13H2,(H,20,23)	NVTIIEDNXCIXRE-UHFFFAOYSA-N	C19H19N3O6S2	449.504	C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)CN3C(=O)C4=CC=CC=C4S3(=O)=O		chebi:35358		lincs	LSM-19563;	;formula	C19H19N3O6S2
chebi:126241				(6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		MDIYKUMEFYKWKI-NSHGMRRFSA-N	C21H22BrN3O4	460.321	InChI=1S/C21H22BrN3O4/c1-29-16-8-6-15(7-9-16)23-21(28)24-10-17-20(13-2-4-14(22)5-3-13)18(12-26)25(17)19(27)11-24/h2-9,17-18,20,26H,10-12H2,1H3,(H,23,28)/t17-,18+,20-/m0/s1	COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br				lincs	LSM-37807;	;formula	C21H22BrN3O4
chebi:48496				4-nitrophenylalanine		C9H10N2O4	NC(Cc1ccc(cc1)[N+]([O-])=O)C(O)=O	p-Nitrophenylalanine	GTVVZTAFGPQSPC-UHFFFAOYSA-N	InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)	4-nitrophenylalanine	210.18678				beilstein	2121502;	;patent	EP1870402;	;formula	C9H10N2O4;	;cas	1991-83-9
chebi:79403				2-Thiophenesulfonamide		KTFDYVNEGTXQCV-UHFFFAOYSA-N	C4H5NO2S2	InChI=1S/C4H5NO2S2/c5-9(6,7)4-2-1-3-8-4/h1-3H,(H2,5,6,7)	NS(=O)(=O)c1cccs1	163.21800				cas	6339-87-3;	;kegg	C14764;	;formula	C4H5NO2S2
chebi:101150				(2R,3R,4R)-1-(benzenesulfonyl)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		408.515	InChI=1S/C23H24N2O3S/c24-15-21-23(19-13-11-18(12-14-19)17-7-3-1-4-8-17)22(16-26)25(21)29(27,28)20-9-5-2-6-10-20/h2,5-7,9-14,21-23,26H,1,3-4,8,16H2/t21-,22-,23+/m0/s1	C23H24N2O3S	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)S(=O)(=O)C4=CC=CC=C4)CO	POAXSVANNSAIAV-RJGXRXQPSA-N				lincs	LSM-12519;	;formula	C23H24N2O3S
chebi:20364				4-fluorobenzoic acid		140.11180	BBYDXOIZLAWGSL-UHFFFAOYSA-N	InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)	4-Fluorobenzoic acid	C7H5FO2	p-fluorobenzoic acid	OC(=O)c1ccc(F)cc1	para-fluorobenzoic acid	4-fluorobenzoic acid		chebi:24071		wikipedia	4-Fluorobenzoic_acid;	;cas	456-22-4;	;kegg	C02371;	;formula	C7H5FO2;	;beilstein	1906922;	;pmid	21097599	23439662	11693292;	;reaxys	1906922
chebi:121566				4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester		397.453	XXGVEGOHLBTMHG-UHFFFAOYSA-N	InChI=1S/C19H19N5O3S/c1-3-27-18(26)14-4-6-15(7-5-14)21-16(25)12-28-19-23-22-17(24(19)2)13-8-10-20-11-9-13/h4-11H,3,12H2,1-2H3,(H,21,25)	CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C)C3=CC=NC=C3	C19H19N5O3S		chebi:48470		lincs	LSM-33009;	;formula	C19H19N5O3S
chebi:92752				N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-N-phenylmethoxyacetamide		CC(=O)N([C@H]1[C@@H](C(OC2=C1C=C(C=C2)C#N)(C)C)O)OCC3=CC=CC=C3	InChI=1S/C21H22N2O4/c1-14(24)23(26-13-15-7-5-4-6-8-15)19-17-11-16(12-22)9-10-18(17)27-21(2,3)20(19)25/h4-11,19-20,25H,13H2,1-3H3/t19-,20+/m1/s1	366.411	RHFUXPCCELGMFC-UXHICEINSA-N	C21H22N2O4				lincs	LSM-2947;	;formula	C21H22N2O4
chebi:59747				(S)-diethylpropion		205.29610	InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/t11-/m0/s1	(S)-alpha-diethylaminopropiophenone	CCN(CC)[C@@H](C)C(=O)c1ccccc1	XXEPPPIWZFICOJ-NSHDSACASA-N	(S)-amfepramone	C13H19NO	(2S)-2-(diethylamino)-1-phenylpropan-1-one	(S)-alpha-benzoyltriethylamine	(2S)-diethylpropion		chebi:4530		reaxys	6719542;	;formula	C13H19NO
chebi:88231		chebi:88236		beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(2-)		GD1b(d18:1/18:0)(2-)	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-(octadecanoyl)-sphingosine(2-)	1836.065	[C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])(C([O-])=O)O[C@@H]([C@H]([C@@]2(O[C@](O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCC)=O)CO)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@H]6O[C@@H]([C@@H]([C@@H]([C@H]6O)O)O)CO)NC(C)=O)(C[C@H](O)[C@H]2NC(=O)C)C([O-])=O)[H])O)CO	InChI=1S/C84H148N4O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(102)88-48(49(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-116-78-69(110)67(108)71(56(42-93)119-78)121-80-70(111)76(72(57(43-94)120-80)122-77-61(87-47(5)97)73(64(105)54(40-91)117-77)123-79-68(109)66(107)63(104)53(39-90)118-79)127-84(82(114)115)37-51(100)60(86-46(4)96)75(126-84)65(106)55(41-92)124-83(81(112)113)36-50(99)59(85-45(3)95)74(125-83)62(103)52(101)38-89/h32,34,48-57,59-80,89-94,98-101,103-111H,6-31,33,35-44H2,1-5H3,(H,85,95)(H,86,96)(H,87,97)(H,88,102)(H,112,113)(H,114,115)/p-2/b34-32+/t48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,59+,60+,61+,62+,63-,64-,65+,66-,67+,68+,69+,70+,71+,72-,73+,74+,75+,76+,77-,78+,79-,80-,83+,84-/m0/s1	GD1b(d18:1/C18:0)(2-)	(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	UXKZRIMBSGILRR-IPNFLAEBSA-L	C84H146N4O39	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-(octadecanoyl)-sphing-4-enine		chebi:79346	chebi:87785		pmid	12530538;	;formula	C84H146N4O39
chebi:126867				[(3aR,4R,9bR)-8-(2-fluorophenyl)-5-methyl-1-(3-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		InChI=1S/C26H27FN2O3S/c1-17-6-5-7-19(14-17)33(31,32)29-13-12-21-25(16-30)28(2)24-11-10-18(15-22(24)26(21)29)20-8-3-4-9-23(20)27/h3-11,14-15,21,25-26,30H,12-13,16H2,1-2H3/t21-,25+,26-/m1/s1	CC1=CC(=CC=C1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CC=CC=C5F)N([C@H]3CO)C	RVAJSSWYGUKEHO-QGUKFAFCSA-N	466.570	C26H27FN2O3S				lincs	LSM-38430;	;formula	C26H27FN2O3S
chebi:83264				beta-D-glucosylceramide		C10H17NO8R2	beta-D-glucosylceramides	OC[C@H]1O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](O)[C@@H]1O	beta-D-glucosylceramide		chebi:36500	chebi:22798		formula	C10H17NO8R2
chebi:67927				astragalin heptaacetate		2-[4-(acetyloxy)phenyl]-4-oxo-3-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]-4H-chromene-5,7-diyl diacetate	742.63370	InChI=1S/C35H34O18/c1-15(36)44-14-27-31(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(52-27)53-32-29(43)28-25(47-18(4)39)12-24(46-17(3)38)13-26(28)51-30(32)22-8-10-23(11-9-22)45-16(2)37/h8-13,27,31,33-35H,14H2,1-7H3/t27-,31-,33+,34-,35+/m1/s1	XNIDEUYQVRRKJJ-FZPNTLRJSA-N	C35H34O18	CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3cc(OC(C)=O)cc(OC(C)=O)c3c2=O)-c2ccc(OC(C)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O		chebi:47622	chebi:22798		pmid	21466157;	;formula	C35H34O18;	;reaxys	77909
chebi:130218				(5R,8R)-8-[(4-methoxyphenyl)methyl]-5-(phenylmethyl)-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		420.505	C24H28N4O3	ZTXIXZGWFUPFTL-NHCUHLMSSA-N	COC1=CC=C(C=C1)C[C@H]2CCC3=CN=NN3COC[C@H](NC2=O)CC4=CC=CC=C4	InChI=1S/C24H28N4O3/c1-30-23-11-7-19(8-12-23)13-20-9-10-22-15-25-27-28(22)17-31-16-21(26-24(20)29)14-18-5-3-2-4-6-18/h2-8,11-12,15,20-21H,9-10,13-14,16-17H2,1H3,(H,26,29)/t20-,21-/m1/s1		chebi:51683		lincs	LSM-41767;	;formula	C24H28N4O3
chebi:75506				5-bromo-4-chloro-3-indolyl alpha-D-galactoside		5-bromo-4-chloroindoxyl alpha-D-galactoside	408.62900	OPIFSICVWOWJMJ-YGEXGZRRSA-N	C14H15BrClNO6	5-bromo-4-chloro-1H-indol-3-yl alpha-D-galactopyranoside	InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11+,12+,13-,14+/m1/s1	[H][C@@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)Oc1c[nH]c2ccc(Br)c(Cl)c12		chebi:46953		pmid	23600199;	;formula	C14H15BrClNO6
chebi:60987				tyrosyltyrosine		344.362	C=1C(=CC=C(C1)O)CC(C(=O)NC(C(O)=O)CC=2C=CC(=CC2)O)N	InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)	dityrosine	C18H20N2O5	JAQGKXUEKGKTKX-UHFFFAOYSA-N	tyrosyltyrosine		chebi:46761		reaxys	2822973;	;formula	C18H20N2O5
chebi:82671				syrbactin		syrbactins		chebi:24995		pmid	21904761	18401409	20362557	22500807	23079192;	;formula	
chebi:92877				(4-bromo-5-methyl-3-isoxazolyl)-[4-(diphenylmethyl)-1-piperazinyl]methanone		C22H22BrN3O2	InChI=1S/C22H22BrN3O2/c1-16-19(23)20(24-28-16)22(27)26-14-12-25(13-15-26)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,21H,12-15H2,1H3	YVZUCGVMWACAFH-UHFFFAOYSA-N	CC1=C(C(=NO1)C(=O)N2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)Br	440.333				lincs	LSM-3113;	;formula	C22H22BrN3O2
chebi:114944				2-furancarboxylic acid [4-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] ester		InChI=1S/C21H18N4O4/c1-11(2)18-17-16(14(10-22)19(23)29-20(17)25-24-18)12-5-7-13(8-6-12)28-21(26)15-4-3-9-27-15/h3-9,11,16H,23H2,1-2H3,(H,24,25)	C21H18N4O4	OFHLATCYEMCERE-UHFFFAOYSA-N	390.393	CC(C)C1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=C(C=C3)OC(=O)C4=CC=CO4		chebi:50856		lincs	LSM-26407;	;formula	C21H18N4O4
chebi:58004				3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA(4-)		C31H42N7O20P3S	InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-4/t18?,20-,24-,25-,26+,30-/m1/s1	COc1cc(ccc1O)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA tetraanion	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	957.68600	SDNPOBCYTJKZSD-XWQDBIPASA-J	3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA		chebi:58342		formula	C31H42N7O20P3S
chebi:116485				2-hydroxy-4-methylbenzoic acid [2-(2-chloroanilino)-2-oxoethyl] ester		C16H14ClNO4	CC1=CC(=C(C=C1)C(=O)OCC(=O)NC2=CC=CC=C2Cl)O	InChI=1S/C16H14ClNO4/c1-10-6-7-11(14(19)8-10)16(21)22-9-15(20)18-13-5-3-2-4-12(13)17/h2-8,19H,9H2,1H3,(H,18,20)	OKSZCZYGLKJOOZ-UHFFFAOYSA-N	319.740		chebi:36054		lincs	LSM-27939;	;formula	C16H14ClNO4
chebi:77557				(2S)-2-methylpentadecanoyl-CoA		(2S)-2-methylpentadecanoyl-coenzyme A	1005.94300	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2S)-2-methylpentadecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	FWYJQYHZZHUZRP-CQCJWWKRSA-N	CCCCCCCCCCCCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C37H66N7O17P3S	InChI=1S/C37H66N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)36(49)65-20-19-39-27(45)17-18-40-34(48)31(47)37(3,4)22-58-64(55,56)61-63(53,54)57-21-26-30(60-62(50,51)52)29(46)35(59-26)44-24-43-28-32(38)41-23-42-33(28)44/h23-26,29-31,35,46-47H,5-22H2,1-4H3,(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t25-,26+,29+,30+,31-,35+/m0/s1		chebi:33184	chebi:85348	chebi:15451		formula	C37H66N7O17P3S
chebi:71341				beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc		InChI=1S/C24H41N3O16/c1-7(30)25-13-19(36)16(33)10(4-28)41-23(13)39-6-12-18(35)21(15(22(38)40-12)27-9(3)32)43-24-14(26-8(2)31)20(37)17(34)11(5-29)42-24/h10-24,28-29,33-38H,4-6H2,1-3H3,(H,25,30)(H,26,31)(H,27,32)/t10-,11-,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22+,23-,24+/m1/s1	GlcNAcb1-3(GlcNAcb1-6)GalNAca	GlcNAcb1-6(GlcNAcb1-3)GalNAca	N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-alpha-D-galactosamine	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-galactopyranose	C24H41N3O16	GlcNAcbeta1-3(GlcNAcbeta1-6)GalNAcalpha	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O	FFROIQJZYHNABU-RFRVBBKJSA-N	GlcNAcbeta1-6(GlcNAcbeta1-3)GalNAcalpha	627.59280	beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-alpha-D-GalNAc				pmid	19443021	25568069;	;formula	C24H41N3O16
chebi:25553				nitrobenzoic acid		nitrobenzoic acids		chebi:22723		formula	
chebi:104077				2-acetamido-6-(phenylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid methyl ester		InChI=1S/C18H20N2O3S/c1-12(21)19-17-16(18(22)23-2)14-8-9-20(11-15(14)24-17)10-13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3,(H,19,21)	C18H20N2O3S	344.430	LOQMXCXHODKEKF-UHFFFAOYSA-N	CC(=O)NC1=C(C2=C(S1)CN(CC2)CC3=CC=CC=C3)C(=O)OC				lincs	LSM-15435;	;formula	C18H20N2O3S
chebi:127898				1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		C27H36Cl2N4O4	551.506	FCCAVEYMXYQNMW-NXMSCROESA-N	InChI=1S/C27H36Cl2N4O4/c1-16(2)30-27(36)31-23-8-6-7-20-25(23)37-24(17(3)12-33(26(20)35)18(4)15-34)14-32(5)13-19-9-10-21(28)22(29)11-19/h6-11,16-18,24,34H,12-15H2,1-5H3,(H2,30,31,36)/t17-,18+,24-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO		chebi:23697		lincs	LSM-39454;	;formula	C27H36Cl2N4O4
chebi:4952				Evoxine		Evoxine	2,3-Butanediol, 1-((4,8-dimethoxyfuro(2,3-b)quinolin-7-yl)oxy)-3-methyl-, (+)-	COc1c(OCC(O)C(C)(C)O)ccc2c(OC)c3ccoc3nc12	FGANMDNHTVJAHL-UHFFFAOYSA-N	347.363	C18H21NO6	InChI=1S/C18H21NO6/c1-18(2,21)13(20)9-25-12-6-5-10-14(16(12)23-4)19-17-11(7-8-24-17)15(10)22-3/h5-8,13,20-21H,9H2,1-4H3				cas	522-11-2;	;lincs	LSM-26039;	;kegg	C10670;	;knapsack	C00002158;	;formula	C18H21NO6
chebi:85891				N-isopropyl-L-glutamine		N-propan-2-yl-L-glutamine	CABXGBMKSVRWOG-LURJTMIESA-N	InChI=1S/C8H16N2O3/c1-5(2)10-7(11)4-3-6(9)8(12)13/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1	gamma-glutamyl-isopropylamide	C8H16N2O3	188.22420	N(5)-isopropyl-L-glutamine	CC(C)NC(=O)CC[C@H](N)C(O)=O				pmid	11976110;	;patent	EP1002121	WO9907199;	;metacyc	CPD-9372;	;formula	C8H16N2O3;	;reaxys	2503493
chebi:110819				N-[(4R,7S,8R)-5-[(4-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)F	471.565	InChI=1S/C26H34FN3O4/c1-17-13-30(14-20-6-8-21(27)9-7-20)18(2)16-34-24-11-10-22(28-19(3)31)12-23(24)26(32)29(4)15-25(17)33-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)/t17-,18+,25-/m0/s1	LJEPJNUBINCHMU-ATLLOTDBSA-N	C26H34FN3O4		chebi:24995		lincs	LSM-22263;	;formula	C26H34FN3O4
chebi:75477				Ins-1-P-Cer-A 36:0(1-)		O[C@H](C[*])[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C[*]	IPC-A 36:0(1-)	inositol-P-ceramide A 36:0(1-)	808.5703341	C42H83NO11P		chebi:74503		formula	C42H83NO11P
chebi:89649				5-Hydroxyindole		133.148	C=1C=C2C(C=CN2)=CC1O	LMIQERWZRIFWNZ-UHFFFAOYSA-N	InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H	1H-indol-5-ol	C8H7NO				hmdb	HMDB59805;	;pmid	21784895	24029555;	;formula	C8H7NO
chebi:64220				monosodium glutamate		sodium 2-ammoniopentanedioate	LPUQAYUQRXPFSQ-UHFFFAOYSA-M	C5H8NNaO4	sodium 2-azaniumylpentanedioate	MSG	sodium glutamate	169.11110	[Na+].[NH3+]C(CCC([O-])=O)C([O-])=O	InChI=1S/C5H9NO4.Na/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+1/p-1				reaxys	17003240;	;formula	C5H8NNaO4;	;pmid	22293291
chebi:101794				3-(2-fluorophenyl)-1-[(2S,3S)-4-[(4-fluorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-1-[(2R)-1-hydroxypropan-2-yl]urea		499.573	DYSXQKGXYVAXRN-GSHUGGBRSA-N	C23H31F2N3O5S	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC	InChI=1S/C23H31F2N3O5S/c1-16(13-28(17(2)15-29)23(30)26-21-8-6-5-7-20(21)25)22(33-4)14-27(3)34(31,32)19-11-9-18(24)10-12-19/h5-12,16-17,22,29H,13-15H2,1-4H3,(H,26,30)/t16-,17+,22+/m0/s1		chebi:35358		lincs	LSM-13156;	;formula	C23H31F2N3O5S
chebi:42708				9-(2-\{[amino(iminio)methyl]amino\}ethoxy)-3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-3H-pyrimido[5,4-b][1,4]benzoxazin-2(10H)-one		GCBWWBGDWVGEAS-CUOATXAZSA-O	499.39196	PHOSPHORIC ACID 9-(2-GUANIDINOETHOXY-3-(2-DEOXY-BETA-D-ERYTHROPENTOFURANOSYL))-3H-PYRIMIDO-[5,4-B][1,4]-BENZOOXAZIN-2-ONE]-5'-ESTER	InChI=1S/C18H23N6O9P/c19-17(20)21-4-5-30-10-2-1-3-11-15(10)22-16-12(32-11)7-24(18(26)23-16)14-6-9(25)13(33-14)8-31-34(27,28)29/h1-3,7,9,13-14,25H,4-6,8H2,(H4,19,20,21)(H,22,23,26)(H2,27,28,29)/p+1/t9-,13+,14+/m0/s1	C18H24N6O9P	9-(2-{[amino(iminio)methyl]amino}ethoxy)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3H-pyrimido[5,4-b][1,4]benzoxazin-2(10H)-one	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])c2Oc3c([H])c([H])c([H])c(OC([H])([H])C([H])([H])N([H])C(N([H])[H])=[N+]([H])[H])c3N([H])c2nc1=O				pdbechem	GCK;	;formula	C18H24N6O9P
chebi:112702				N-(4-chloro-3-methylphenyl)-2-phenoxyacetamide		275.731	InChI=1S/C15H14ClNO2/c1-11-9-12(7-8-14(11)16)17-15(18)10-19-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,17,18)	SQPJBSLHMMVFBW-UHFFFAOYSA-N	CC1=C(C=CC(=C1)NC(=O)COC2=CC=CC=C2)Cl	C15H14ClNO2		chebi:13248		lincs	LSM-24112;	;formula	C15H14ClNO2
chebi:17729		chebi:11069	chebi:18792	chebi:435		(S)-norcoclaurine		(1S)-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol	271.31112	C16H17NO3	6,7-Dihydroxy-(1S)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline	InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m0/s1	(S)-Norcoclaurine	WZRCQWQRFZITDX-AWEZNQCLSA-N	Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1				cas	22672-77-1;	;kegg	C06160;	;formula	C16H17NO3
chebi:92761				1-(2-chloro-4-pyrimidinyl)-4-piperidinecarboxamide		C10H13ClN4O	InChI=1S/C10H13ClN4O/c11-10-13-4-1-8(14-10)15-5-2-7(3-6-15)9(12)16/h1,4,7H,2-3,5-6H2,(H2,12,16)	C1CN(CCC1C(=O)N)C2=NC(=NC=C2)Cl	MFIIMKQJXHRVNR-UHFFFAOYSA-N	240.690		chebi:48592		lincs	LSM-2959;	;formula	C10H13ClN4O
chebi:121147				2-phenoxyacetic acid (8-methyl-2-oxo-1H-quinolin-3-yl)methyl ester		C19H17NO4	323.343	CC1=CC=CC2=C1NC(=O)C(=C2)COC(=O)COC3=CC=CC=C3	AARVRAZYIRDYCJ-UHFFFAOYSA-N	InChI=1S/C19H17NO4/c1-13-6-5-7-14-10-15(19(22)20-18(13)14)11-24-17(21)12-23-16-8-3-2-4-9-16/h2-10H,11-12H2,1H3,(H,20,22)				lincs	LSM-32590;	;formula	C19H17NO4
chebi:88176				brilliant green cation		InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1	C(C=1C=CC=CC1)(C=2C=CC(=CC2)N(CC)CC)=C3C=CC(C=C3)=[N+](CC)CC	HXCILVUBKWANLN-UHFFFAOYSA-N	385.565	brilliant green(1+)	C27H33N2	4-{[4-(diethylamino)phenyl](phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium				formula	C27H33N2
chebi:110760				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		454.563	InChI=1S/C25H34N4O4/c1-17-13-29(14-21-8-6-7-11-26-21)18(2)16-33-23-10-9-20(27-19(3)30)12-22(23)25(31)28(4)15-24(17)32-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,27,30)/t17-,18-,24+/m0/s1	C25H34N4O4	NNNVUZWVJCJNJO-LLJLJFOGSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3		chebi:24995		lincs	LSM-22204;	;formula	C25H34N4O4
chebi:1582				3-methoxytyramine		5-(2-Aminoethyl)guaiacol	3-O-Methyldopamine	3-Methoxy-4-hydroxyphenylethyl amine	4-(2-aminoethyl)-2-methoxyphenol	4-(2-Amino-ethyl)-2-methoxy-phenol	4-(2-azanylethyl)-2-methoxy-phenol	C1(=CC(=CC=C1O)CCN)OC	DIVQKHQLANKJQO-UHFFFAOYSA-N	InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3	4-(2-aminoethyl)-2-methoxy-phenol	3-Methoxytyramine	C9H13NO2	167.205		chebi:51683		cas	554-52-9;	;kegg	C05587;	;hmdb	HMDB00022;	;pmid	4073504	6749220	872373	15542730	7004664	7251775	15120096	12138004	12649306	3434205	19309105	15556832	12105105	262188	2927387	4281061;	;formula	C9H13NO2
chebi:113530				(3R)-7,8-dimethoxy-3-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran		360.402	AXXBADPZGFAAHF-ZDUSSCGKSA-N	InChI=1S/C20H24O6/c1-21-15-8-6-12-10-13(11-26-17(12)19(15)24-4)14-7-9-16(22-2)20(25-5)18(14)23-3/h6-9,13H,10-11H2,1-5H3/t13-/m0/s1	C20H24O6	COC1=C(C2=C(C[C@@H](CO2)C3=C(C(=C(C=C3)OC)OC)OC)C=C1)OC		chebi:25698		lincs	LSM-24943;	;formula	C20H24O6
chebi:34071				1-arachidonoyl-sn-glycerol		1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol	1-Arachidonoylglycerol	1-Arachidonoyl-sn-glycerol	(S)-glyceryl 1-arachidonate	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OC[C@@H](O)CO	DCPCOKIYJYGMDN-HUDVFFLJSA-N	378.54540	(2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	C23H38O4	InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1		chebi:64683	chebi:75612		cas	124511-15-5;	;beilstein	9806383;	;kegg	C13857;	;reaxys	9229411;	;formula	C23H38O4
chebi:49092				beta-D-tagatopyranose		beta-D-tagatopyranose	180.15588	InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1	C6H12O6	OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O	LKDRXBCSQODPBY-DPYQTVNSSA-N		chebi:4249		beilstein	1617528;	;reaxys	1617528;	;formula	C6H12O6
chebi:81772				mepiquat chloride		BAS 08307 W	1,1-dimethylpiperidinium chloride	BAS-85559X	C7H16ClN	BAS 08305 W	BAS 083W	VHOVSQVSAAQANU-UHFFFAOYSA-M	BAS 083	InChI=1S/C7H16N.ClH/c1-8(2)6-4-3-5-7-8;/h3-7H2,1-2H3;1H/q+1;/p-1	BAS-083	N,N-dimethyl-piperidinium chloride	BAS 08306 W	Pix Ultra	[Cl-].C1CCCC[N+]1(C)C	149.662	BAS 08301W				pesticides	derivatives/mepiquat%20chloride;	;kegg	C18475;	;formula	C7H16ClN;	;cas	24307-26-4;	;agr	IND500678139	IND43641959	IND20510176;	;patent	DE2207575	EP0573177	US3905798;	;pmid	25017155	15568470	24489020	19305533	22954676;	;reaxys	3914089
chebi:83384				D-glucaro-1,5-lactone(1-)		C6H7O7	191.11610	(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxotetrahydro-2H-pyran-2-carboxylate	O[C@H]1[C@H](O)[C@H](OC(=O)[C@@H]1O)C([O-])=O	InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3+,4-/m0/s1	D-glucaro-1,5-lactone	YLKFQNUGXOLRNI-QDQPNEQZSA-M		chebi:33721		pmid	22493433;	;formula	C6H7O7;	;metacyc	CPD-12595
chebi:108777				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1-methyl-4-imidazolesulfonamide		C20H29N5O5S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CNC)[C@H](C)CO	InChI=1S/C20H29N5O5S/c1-13-9-25(14(2)11-26)20(27)15-6-5-7-16(19(15)30-17(13)8-21-3)23-31(28,29)18-10-24(4)12-22-18/h5-7,10,12-14,17,21,23,26H,8-9,11H2,1-4H3/t13-,14+,17-/m0/s1	KOTZITAVGRXIOH-VBQJREDUSA-N	451.542		chebi:35358		lincs	LSM-20176;	;formula	C20H29N5O5S
chebi:83660				(S)-bromacil		CTSLUCNDVMMDHG-YFKPBYRVSA-N	5-bromo-3-[(2S)-butan-2-yl]-6-methylpyrimidine-2,4(1H,3H)-dione	C9H13BrN2O2	261.11600	InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)/t5-/m0/s1	CC[C@H](C)n1c(=O)[nH]c(C)c(Br)c1=O		chebi:83658		formula	C9H13BrN2O2
chebi:91116				4-methylumbelliferyl beta-D-galactoside		4-methyl-2-oxo-2H-1-benzopyran-7-yl beta-D-galactopyranoside	338.310	O(C=1C=C2OC(=O)C=C(C2=CC1)C)[C@H]3[C@@H]([C@@H](O)[C@H]([C@H](O3)CO)O)O	InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13+,14+,15-,16-/m1/s1	YUDPTGPSBJVHCN-DZQJYWQESA-N	C16H18O8	7-(beta-D-Galactopyranosyloxy)-4-methyl-2H-1-benzopyran-2-one	4-Methylumbelliferyl-galactopyranoside	4-Methylumbelliferyl beta-galactoside		chebi:28034		cas	6160-78-7;	;pmid	13954348;	;formula	C16H18O8;	;reaxys	94673
chebi:124105				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		InChI=1S/C33H35N5O5/c1-21-18-38(22(2)20-39)32(41)27-17-25(35-31(40)24-13-15-34-16-14-24)11-12-29(27)43-30(21)19-37(3)33(42)36-28-10-6-8-23-7-4-5-9-26(23)28/h4-17,21-22,30,39H,18-20H2,1-3H3,(H,35,40)(H,36,42)/t21-,22-,30+/m0/s1	581.663	PCVHUBWUVWXETH-MWXNICTNSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO	C33H35N5O5				lincs	LSM-35547;	;formula	C33H35N5O5
chebi:129243				(1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(2-methoxy-1-oxoethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		482.505	C25H27FN4O5	COCC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)NC5=CC=CC=C5F	InChI=1S/C25H27FN4O5/c1-34-11-21(32)29-12-25(13-29)14-30(24(33)28-18-6-4-3-5-17(18)26)20(10-31)23-22(25)16-8-7-15(35-2)9-19(16)27-23/h3-9,20,27,31H,10-14H2,1-2H3,(H,28,33)/t20-/m0/s1	KJGKBEWVZMGFHV-FQEVSTJZSA-N				lincs	LSM-40794;	;formula	C25H27FN4O5
chebi:17739		chebi:65325	chebi:12529	chebi:7346		N-tetradecanoylglycylpeptide		C16H31NO3(C2H2NOR)n	N-Tetradecanoylglycylpeptide		chebi:46895		kegg	C03881;	;formula	C16H31NO3(C2H2NOR)n
chebi:121038				6-[(5-chloro-3-methyl-1-phenyl-4-pyrazolyl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one		CCC1=NN2C(=N)C(=CC3=C(N(N=C3C)C4=CC=CC=C4)Cl)C(=O)N=C2S1	C18H15ClN6OS	InChI=1S/C18H15ClN6OS/c1-3-14-23-25-16(20)13(17(26)21-18(25)27-14)9-12-10(2)22-24(15(12)19)11-7-5-4-6-8-11/h4-9,20H,3H2,1-2H3	IWCYENBWEJPXTF-UHFFFAOYSA-N	398.871				lincs	LSM-32481;	;formula	C18H15ClN6OS
chebi:123832				1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C	590.754	HBVPERRGRWZCML-WQLOUEFUSA-N	C34H46N4O5	InChI=1S/C34H46N4O5/c1-23-20-38(24(2)22-39)33(40)29-19-27(35-34(41)36-30-15-10-13-26-12-6-7-14-28(26)30)16-17-31(29)43-25(3)11-8-9-18-42-32(23)21-37(4)5/h6-7,10,12-17,19,23-25,32,39H,8-9,11,18,20-22H2,1-5H3,(H2,35,36,41)/t23-,24+,25-,32-/m0/s1		chebi:24995		lincs	LSM-35274;	;formula	C34H46N4O5
chebi:99632				LSM-11011		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@H](C)CO	500.630	InChI=1S/C31H36N2O4/c1-22-18-33(23(2)20-34)31(36)28-16-10-9-15-27(28)26-14-8-7-13-25(26)21-37-29(22)19-32(3)30(35)17-24-11-5-4-6-12-24/h4-16,22-23,29,34H,17-21H2,1-3H3/t22-,23+,29+/m0/s1	VEXUQYCDGUTBQK-QFWOEDSFSA-N	C31H36N2O4		chebi:22160		lincs	LSM-11011;	;formula	C31H36N2O4
chebi:8580				Protein(N-Glu, Asp, Cystine)		Protein(N-Glu, Asp, Cystine)	NC(CSSCC(NC(=O)C(CC(O)=O)NC(=O)C(CCC(O)=O)N[*])C(O)=O)C(O)=O	C15H23N4O10S2R				kegg	C03896;	;formula	C15H23N4O10S2R
chebi:59847				(S)-dyphylline		C10H14N4O4	(S)-diprophylline	254.24260	7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione	7-[(2S)-2,3-dihydroxypropyl]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione	7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylxanthine	Cn1c2ncn(C[C@H](O)CO)c2c(=O)n(C)c1=O	1,3-dimethyl-7-[(2S)-2,3-dihydroxypropyl]xanthine	InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3/t6-/m0/s1	7-[(2S)-2,3-dihydroxypropyl]theophylline	[(2S)-1,2-dihydroxy-3-propyl]thiophyllin	KSCFJBIXMNOVSH-LURJTMIESA-N		chebi:4728		beilstein	1222226;	;reaxys	1222226;	;formula	C10H14N4O4
chebi:62125				2-O-palmitoyl-2'-O-sulfo-3-O-[(2S,4S,6S,8S)-2,4,6,8-tetramethyltetracosanoyl]-alpha,alpha-trehalose		1067.49600	InChI=1S/C56H106O16S/c1-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-41(3)36-42(4)37-43(5)38-44(6)54(63)70-51-49(61)46(40-58)68-56(71-55-52(72-73(64,65)66)50(62)48(60)45(39-57)67-55)53(51)69-47(59)35-33-31-29-27-25-22-20-18-16-14-12-10-8-2/h41-46,48-53,55-58,60-62H,7-40H2,1-6H3,(H,64,65,66)/t41-,42-,43-,44-,45+,46+,48+,49+,50-,51-,52+,53+,55+,56+/m0/s1	CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC	2-O-palmitoyl-3-O-[(2S,4S,6S,8S)-2,4,6,8-tetramethyltetracosanoyl]-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside	C56H106O16S	APJXYLDCLVLYPT-TXTUAKQASA-N		chebi:26829		pmid	19454700;	;formula	C56H106O16S
chebi:83761				(2R,3S)-epoxiconazole		InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m0/s1	Fc1ccc(cc1)[C@]1(Cn2cncn2)O[C@H]1c1ccccc1Cl	C17H13ClFN3O	ZMYFCFLJBGAQRS-IRXDYDNUSA-N	1-{[(2R,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole	329.75600		chebi:83758		formula	C17H13ClFN3O
chebi:97466				N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(3-propan-2-ylanilino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-cyanobenzamide		CC(C)C1=CC(=CC=C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=CC=C(C=C5)C#N)C(=O)N3C	C33H34N4O5	566.648	BQLGAUXSBOMGNX-JNQIMCCTSA-N	InChI=1S/C33H34N4O5/c1-20(2)23-5-4-6-24(15-23)35-31(38)17-26-12-13-28-30(42-26)19-41-29-14-11-25(16-27(29)33(40)37(28)3)36-32(39)22-9-7-21(18-34)8-10-22/h4-11,14-16,20,26,28,30H,12-13,17,19H2,1-3H3,(H,35,38)(H,36,39)/t26-,28+,30-/m1/s1		chebi:22702		lincs	LSM-8845;	;formula	C33H34N4O5
chebi:98944				(2R,3R,3aS,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-7-(1-cyclohexenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester		478.538	COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CCCCC4)[C@H]2N1CC5=CC6=C(C=C5)OCO6)CO	ONPKFTYLPVPFLT-KYXKYNKESA-N	C27H30N2O6	InChI=1S/C27H30N2O6/c1-33-27(32)25-20(14-30)19-13-28-21(9-8-18(26(28)31)17-5-3-2-4-6-17)24(19)29(25)12-16-7-10-22-23(11-16)35-15-34-22/h5,7-11,19-20,24-25,30H,2-4,6,12-15H2,1H3/t19-,20-,24+,25-/m1/s1		chebi:46874		lincs	LSM-10323;	;formula	C27H30N2O6
chebi:66153				salaspermic acid		(3S,5aR,7aS,7bR,9aS,12R,13aR,13bS,15aR,15bS,16R)-3-hydroxy-7b,9a,12,13b,15a,16-hexamethylicosahydro-3,5a-methanochryseno[2,1-c]oxepine-12(5H)-carboxylic acid	[H][C@@]12CC[C@]3(O)OC[C@@]1(CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]4([H])C[C@@](C)(CC[C@]4(C)CC[C@]12C)C(O)=O)[C@H]3C	ZXENWDWQTWYUGY-UUZWCOCASA-N	C30H48O4	472.69970	(3beta,20alpha)-3,24-epoxy-3-hydroxy-D:A-friedooleanan-29-oic acid	InChI=1S/C30H48O4/c1-19-29-9-7-20-26(4,21(29)8-10-30(19,33)34-18-29)14-16-28(6)22-17-25(3,23(31)32)12-11-24(22,2)13-15-27(20,28)5/h19-22,33H,7-18H2,1-6H3,(H,31,32)/t19-,20+,21+,22-,24-,25-,26-,27-,28+,29+,30+/m1/s1		chebi:35868	chebi:37407		cas	71247-78-4;	;reaxys	4889115;	;pmid	17972583	8158155	1375626	7720147;	;formula	C30H48O4;	;cba	338605	379028	371262
chebi:65805				dorsilurin H		5,6-(2,2-dimethyldihydropyrano)-7,3'-dihydroxy-8-prenyl-4'-(2S-hydroxy-3-methylbut-3-enyl)flavonol	5,9-dihydroxy-8-{3-hydroxy-4-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]phenyl}-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,10H-pyrano[2,3-f]chromen-10-one	506.58680	RPAGHTUIKDMNCP-NRFANRHFSA-N	InChI=1S/C30H34O7/c1-15(2)7-10-19-24(33)20-11-12-30(5,6)37-29(20)23-25(34)26(35)27(36-28(19)23)18-9-8-17(22(32)14-18)13-21(31)16(3)4/h7-9,14,21,31-33,35H,3,10-13H2,1-2,4-6H3/t21-/m0/s1	CC(C)=CCc1c(O)c2CCC(C)(C)Oc2c2c1oc(-c1ccc(C[C@H](O)C(C)=C)c(O)c1)c(O)c2=O	C30H34O7		chebi:52267	chebi:74632		reaxys	19384767;	;formula	C30H34O7;	;pmid	19061390
chebi:118518				N-[2-[(2R,5R,6R)-5-[[(3-chloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-oxanecarboxamide		C21H30ClN3O5	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)C2CCOCC2)CO)NC(=O)NC3=CC(=CC=C3)Cl	439.934	PBAPATWUXUNVNP-QRVBRYPASA-N	InChI=1S/C21H30ClN3O5/c22-15-2-1-3-16(12-15)24-21(28)25-18-5-4-17(30-19(18)13-26)6-9-23-20(27)14-7-10-29-11-8-14/h1-3,12,14,17-19,26H,4-11,13H2,(H,23,27)(H2,24,25,28)/t17-,18-,19+/m1/s1				lincs	LSM-29967;	;formula	C21H30ClN3O5
chebi:32362				heptanoate		CH3-[CH2]5-COO(-)	enanthylate	oenanthylate	1-hexanecarboxylate	C7H13O2	heptylate	InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1	CCCCCCC([O-])=O	n-heptoate	enanthate	129.17692	n-heptanoate	oenanthate	heptanoate	n-heptylate	MNWFXJYAOYHMED-UHFFFAOYSA-M	heptanoic acid, ion(1-)	(7:0)	heptoate		chebi:59558	chebi:58954		cas	7563-37-3;	;formula	C7H13O2;	;gmelin	327115;	;beilstein	3903940;	;metacyc	CPD-7619;	;reaxys	3903940;	;pmid	16141384
chebi:30812				iron dichloride		NMCUIPGRVMDVDB-UHFFFAOYSA-L	Cl[Fe]Cl	Cl2Fe	ferrous chloride	[FeCl2]	iron dichloride	iron(II) chloride	iron(2+) chloride	126.75040	InChI=1S/2ClH.Fe/h2*1H;/q;;+2/p-2	FeCl2				wikipedia	Iron(II)_chloride;	;cas	7758-94-3;	;gmelin	1398;	;formula	Cl2Fe;	;molbase	315
chebi:121633				N-[4-(methoxymethyl)-6-methyl-2-oxo-1H-quinolin-7-yl]cyclopropanecarboxamide		286.326	InChI=1S/C16H18N2O3/c1-9-5-12-11(8-21-2)6-15(19)17-14(12)7-13(9)18-16(20)10-3-4-10/h5-7,10H,3-4,8H2,1-2H3,(H,17,19)(H,18,20)	CC1=C(C=C2C(=C1)C(=CC(=O)N2)COC)NC(=O)C3CC3	C16H18N2O3	CQIUATOREOIZGM-UHFFFAOYSA-N				lincs	LSM-33076;	;formula	C16H18N2O3
chebi:88190				2-oxido-5-methylquinone		137.113	2-hydroxy-5-methylquinone	C1(C=C(C(C=C1C)=O)[O-])=O	C7H5O3	InChI=1S/C7H6O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,10H,1H3/p-1	BMBZVGUSOUAIMK-UHFFFAOYSA-M	4-methyl-3,6-dioxocyclohexa-1,4-dien-1-olate	2-hydroxy-5-methylquinone(1-)				formula	C7H5O3
chebi:9687				Trichocarpin		Trichocarpin	C20H22O9	InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-7-6-12(22)8-13(14)19(26)27-10-11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1	406.384	OC[C@H]1O[C@@H](Oc2ccc(O)cc2C(=O)OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	QJWRHLSORLOREK-BFMVXSJESA-N		chebi:90628		cas	10590-85-9;	;kegg	C10835;	;knapsack	C00002677;	;formula	C20H22O9
chebi:101384				2-[(3S,6aS,8S,10aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(1-piperidinyl)ethanone		446.537	C1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3CC4=CC5=C(C=C4)OCO5)O	C24H34N2O6	InChI=1S/C24H34N2O6/c27-18-13-26(12-17-4-7-21-22(10-17)31-16-30-21)20-6-5-19(32-23(20)15-29-14-18)11-24(28)25-8-2-1-3-9-25/h4,7,10,18-20,23,27H,1-3,5-6,8-9,11-16H2/t18-,19-,20-,23+/m0/s1	TYHBJRPCTKOJBR-IHFIDZABSA-N				lincs	LSM-12747;	;formula	C24H34N2O6
chebi:91505				3-hydroxy-2-phenylpropanoic acid [(5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] ester		332.458	InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17?,18?,19?,21?/m1/s1	CC(C)[N+]1([C@@H]2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C	C20H30NO3	OEXHQOGQTVQTAT-HINLZNOGSA-N				lincs	LSM-1281;	;formula	C20H30NO3
chebi:109575				1-[2-(4-methoxyphenoxy)ethylthio]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole		357.453	C17H15N3O2S2	COC1=CC=C(C=C1)OCCSC2=NN=C3N2C4=CC=CC=C4S3	InChI=1S/C17H15N3O2S2/c1-21-12-6-8-13(9-7-12)22-10-11-23-16-18-19-17-20(16)14-4-2-3-5-15(14)24-17/h2-9H,10-11H2,1H3	CFGZDYLHKGUMKS-UHFFFAOYSA-N				lincs	LSM-21003;	;formula	C17H15N3O2S2
chebi:68414				plakortolide Q		InChI=1S/C24H32O4/c1-23(19-24(2)21(27-28-23)18-22(25)26-24)17-13-8-6-4-3-5-7-10-14-20-15-11-9-12-16-20/h5,7,9-12,14-16,21H,3-4,6,8,13,17-19H2,1-2H3/b7-5+,14-10+/t21-,23+,24-/m1/s1	384.50850	C24H32O4	(3S,4aR,7aR)-3,4a-dimethyl-3-[(7E,9E)-10-phenyldeca-7,9-dien-1-yl]tetrahydrofuro[3,2-c][1,2]dioxin-6(3H)-one	VIBYZHWNCSGZMC-GKFAJYMMSA-N	[H][C@@]12CC(=O)O[C@]1(C)C[C@](C)(CCCCCC\\C=C\\C=C\\c1ccccc1)OO2		chebi:37581		reaxys	21309196;	;formula	C24H32O4;	;pmid	21261297
chebi:68256				platensic acid		RQCNJFMDDXEKEP-ZMKNGNPLSA-N	[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(O)=O)[C@]31[H]	290.35420	InChI=1S/C17H22O4/c1-15(5-4-13(19)20)12(18)3-6-17-8-10-7-11(14(15)17)21-16(10,2)9-17/h3,6,10-11,14H,4-5,7-9H2,1-2H3,(H,19,20)/t10-,11+,14+,15-,16+,17+/m1/s1	C17H22O4	3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoic acid		chebi:3992	chebi:37407	chebi:25384		reaxys	19006909;	;formula	C17H22O4;	;pmid	19874023	18393511	21214253
chebi:2818				Arg-OEt		C8H18N4O2	202.254	AKGWUHIOEVNNPC-LURJTMIESA-N	Arg-OEt	InChI=1S/C8H18N4O2/c1-2-14-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/t6-/m0/s1	CCOC(=O)[C@@H](N)CCCNC(N)=N		chebi:27621		kegg	C01404;	;formula	C8H18N4O2
chebi:65823				EI-1511-5		OTILGUINRVYYKM-BSZZVILASA-N	(2E,4E,6E)-N-[(1S,5S,6R)-5-hydroxy-5-{(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)amino]-7-oxohepta-1,3,5-trien-1-yl}-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-8-methyldeca-2,4,6-trienamide	C29H32N2O7	520.57360	InChI=1S/C29H32N2O7/c1-3-19(2)12-8-4-5-9-13-23(34)30-20-18-29(37,28-27(38-28)26(20)36)17-11-7-6-10-14-24(35)31-25-21(32)15-16-22(25)33/h4-14,17-19,27-28,32,37H,3,15-16H2,1-2H3,(H,30,34)(H,31,35)/b5-4+,7-6+,12-8+,13-9+,14-10+,17-11+/t19?,27-,28-,29+/m1/s1	[H][C@]12O[C@@]1([H])[C@](O)(\\C=C\\C=C\\C=C\\C(=O)NC1=C(O)CCC1=O)C=C(NC(=O)\\C=C\\C=C\\C=C\\C(C)CC)C2=O		chebi:32955	chebi:3992	chebi:33823	chebi:29347	chebi:26878		pmid	8982334;	;formula	C29H32N2O7;	;reaxys	7630198
chebi:78156				mucidin		Mucidermin	258.31230	CO\\C=C(/C(/C)=C\\C=C\\c1ccccc1)\\C(=O)OC	InChI=1S/C16H18O3/c1-13(15(12-18-2)16(17)19-3)8-7-11-14-9-5-4-6-10-14/h4-12H,1-3H3/b11-7+,13-8-,15-12+	methyl (2E,3Z,5E)-2-(methoxymethylene)-3-methyl-6-phenylhexa-3,5-dienoate	JSCQSBGXKRTPHZ-SYKZHUKTSA-N	C16H18O3	Strobilurin A		chebi:47985	chebi:51702		cas	52110-55-1;	;hmdb	HMDB30420;	;pmid	1823647	7199509	2159421	10639374	992507	7319921	15666540	2844159	7141325	2547800	7030742	14533481	7193624	138589	3008811	7261081;	;formula	C16H18O3;	;reaxys	4684438
chebi:81034				Clavamycin E		287.26920	HYVUCUGHACXFFU-NQIQCGANSA-N	InChI=1S/C11H17N3O6/c1-4(12)10(17)13-8(11(18)19)9(16)5-3-14-6(15)2-7(14)20-5/h4-5,7-9,16H,2-3,12H2,1H3,(H,13,17)(H,18,19)/t4-,5+,7-,8-,9?/m0/s1	C11H17N3O6	C[C@H](N)C(=O)N[C@@H](C(O)[C@H]1CN2[C@H](CC2=O)O1)C(O)=O		chebi:16670		kegg	C17365;	;formula	C11H17N3O6
chebi:8330				Ponalactone A		C19H22O6	KDORDIOOUCRJPK-PAFIYYKWSA-N	346.375	Ponalactone A	InChI=1S/C19H22O6/c1-7(2)12-8-5-10-14-18(3,9(8)6-11(20)24-12)16-13(25-16)15(21)19(14,4)17(22)23-10/h5-7,10,12-16,21H,1-4H3/t10-,12-,13+,14-,15+,16+,18-,19-/m1/s1	CC(C)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O				cas	33722-77-9;	;kegg	C09174;	;knapsack	C00000278;	;formula	C19H22O6
chebi:28975		chebi:930	chebi:19372		2,5-Dichloro-2,5-cyclohexadiene-1,4-diol		C6H6Cl2O2	181.017	CPXFTNFOQXXRBF-UHFFFAOYSA-N	InChI=1S/C6H6Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,5-6,9-10H	1,4-Dihydroxyl-2,5-dichloro-2,5-cyclohexadiene	2,5-Dichloro-2,5-cyclohexadiene-1,4-diol	OC1C=C(Cl)C(O)C=C1Cl	2,5-dichloro-2,5-cyclohexadiene-1,4-diol				um-bbd_compid	c0543;	;kegg	C06599;	;formula	C6H6Cl2O2
chebi:104782				N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		C31H45N3O5	IMDGVULVCKQBDZ-OODISRMCSA-N	539.707	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,35H,10-12,17,19-21H2,1-6H3/t22-,23-,24+,29-/m0/s1		chebi:24995		lincs	LSM-16145;	;formula	C31H45N3O5
chebi:84165				1-stearoyl-2-arachidonoylphosphatidic acid		3-(octadecanoyloxy)-1-(phosphonooxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	InChI=1S/C41H73O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/b13-11-,19-17-,24-22-,30-28-	724.98730	1-stearoyl-2-arachidonoylglycero-3-phosphate	C41H73O8P	1-Sapa	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	AXJKOPKPNZMCIN-LGHBDAFPSA-N	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoylglycero-3-phosphate	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoylglycero-3-phosphate		chebi:16337		cas	119904-30-2;	;reaxys	10754178;	;formula	C41H73O8P
chebi:3302				Calaxin		Calaxin	C19H20O6	InChI=1S/C19H20O6/c1-9(2)17(21)24-14-8-19(5)15(20)7-12(25-19)10(3)6-13-16(14)11(4)18(22)23-13/h6-7,13-14,16H,1,4,8H2,2-3,5H3/b10-6-/t13-,14-,16+,19-/m1/s1	CC(=C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)\\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12	344.359	RYBHZNMPMHOBAR-IRNKKCRZSA-N				cas	30412-86-3;	;kegg	C09353;	;knapsack	C00003227;	;formula	C19H20O6
chebi:106937				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		595.793	XEPWKRSQLBTXFU-JTNFPWQOSA-N	C30H49N3O7S	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23-,28-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C		chebi:24995		lincs	LSM-18291;	;formula	C30H49N3O7S
chebi:58678				luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate		811.58480	AEYXZGCDWDUIKX-OFFAAIFBSA-K	O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C([O-])=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O	InChI=1S/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/p-3/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1	C33H31O24		chebi:27092	chebi:63551		metacyc	LUTEOLIN-7-O-BETA-D-GLUCURONOSYL-1-2;	;formula	C33H31O24
chebi:85779				4beta,7alpha-dihydroxycholesterol		(3beta,4beta,7alpha)-cholest-5-ene-3,4,7-triol	cholest-5-en-3beta,4beta,7alpha-triol	418.65230	C27H46O3	InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)18-9-10-19-24-20(11-13-26(18,19)4)27(5)14-12-22(28)25(30)21(27)15-23(24)29/h15-20,22-25,28-30H,6-14H2,1-5H3/t17-,18-,19+,20+,22+,23-,24+,25-,26-,27-/m1/s1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	NEITZYUKMAAGFE-DNPWHXEXSA-N	4beta,7alpha-dihydroxycholesterol		chebi:35348		pmid	12077124;	;formula	C27H46O3;	;reaxys	3220537
chebi:58404				(E)-3,7,11,15-tetramethylhexadec-2-en-1-yl diphosphate(3-)		CC(C)CCCC(C)CCCC(C)CCC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O	ITPLBNCCPZSWEU-HMMYKYKNSA-K	InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b20-15+	C20H39O7P2	453.46700	(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl (phosphonatooxy)phosphonate	phytyl diphosphate(3-)				formula	C20H39O7P2
chebi:10213				alpha-amyrin		4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol	FSLPMRQHCOLESF-SFMCKYFRSA-N	InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1	viminalol	[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C	5alpha-urs-12-en-3beta-ol	urs-12-ene-3beta-ol	alpha-amyrin	alpha-amyrenol	(3beta)-urs-12-en-3-ol	C30H50O	alpha-amyrine	426.71740	alpha-Amyrin		chebi:35681		kegg	C08615;	;formula	C30H50O;	;lipid_maps_instance	LMPR0106170001;	;cas	638-95-9;	;reaxys	1916550;	;pmid	18129592	15659316	10848960	21575133	15626726	19488928;	;knapsack	C00003737;	;metacyc	CPD-8250
chebi:70113				cornusalterin E		424.70150	C30H48O	ZYAWSDGOPQRREN-BWMIPAFUSA-N	(13alpha,14beta,17alpha,20S)-lanosta-1,7-dien-3-one	CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@@]12C	InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h12,16-17,20-23,25H,9-11,13-15,18-19H2,1-8H3/t21-,22-,23-,25-,28+,29-,30+/m0/s1		chebi:36130		pmid	21182258;	;formula	C30H48O;	;reaxys	21220897
chebi:128066				[(1S)-1'-[(4-chlorophenyl)methyl]-7-methoxy-9-methyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](NCC34CN(C4)CC5=CC=C(C=C5)Cl)CO	C23H26ClN3O2	TUKXRLDGXQBHTQ-LJQANCHMSA-N	InChI=1S/C23H26ClN3O2/c1-26-20-9-17(29-2)7-8-18(20)21-22(26)19(11-28)25-12-23(21)13-27(14-23)10-15-3-5-16(24)6-4-15/h3-9,19,25,28H,10-14H2,1-2H3/t19-/m1/s1	411.925				lincs	LSM-39622;	;formula	C23H26ClN3O2
chebi:130521				(6R,7R,8R)-N-(4-fluorophenyl)-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C1[C@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F	C26H23F2N3O3	463.477	InChI=1S/C26H23F2N3O3/c27-19-8-10-21(11-9-19)29-26(34)30-13-22-25(23(15-32)31(22)24(33)14-30)17-6-4-16(5-7-17)18-2-1-3-20(28)12-18/h1-12,22-23,25,32H,13-15H2,(H,29,34)/t22-,23-,25+/m0/s1	UMFBOOTUKJSJFJ-SONWIMMPSA-N				lincs	LSM-42070;	;formula	C26H23F2N3O3
chebi:104436				N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		SSHPSTSVPAJXGJ-QINHECLXSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)C	C22H33N5O5S	InChI=1S/C22H33N5O5S/c1-15-10-26(4)16(2)13-32-19-8-7-17(24-33(29,30)21-12-25(3)14-23-21)9-18(19)22(28)27(5)11-20(15)31-6/h7-9,12,14-16,20,24H,10-11,13H2,1-6H3/t15-,16-,20+/m1/s1	479.595		chebi:24995		lincs	LSM-15800;	;formula	C22H33N5O5S
chebi:128689				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide		724.833	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	InChI=1S/C35H47F3N4O7S/c1-22-18-42(23(2)21-43)34(44)30-17-29(40-50(45,46)33-25(4)39-49-26(33)5)14-15-31(30)48-24(3)9-7-8-16-47-32(22)20-41(6)19-27-10-12-28(13-11-27)35(36,37)38/h10-15,17,22-24,32,40,43H,7-9,16,18-21H2,1-6H3/t22-,23+,24-,32+/m1/s1	C35H47F3N4O7S	CBAAPWVHONFTKW-KSUBRIHNSA-N		chebi:24995		lincs	LSM-40243;	;formula	C35H47F3N4O7S
chebi:77076				10-carboxy-13-deoxydaunorubicin zwitterion		(1R,2R,4S)-4-[(3-azaniumyl-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy]-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate	InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(30)10(2)39-15)17-18(21(28)27(35)36)26(34)19-20(25(17)33)24(32)16-11(23(19)31)6-5-7-13(16)38-3/h5-7,10,12,14-15,21-22,30,33-34,37H,4,8-9,29H2,1-3H3,(H,35,36)/t10-,12-,14-,15-,21-,22+,28+/m0/s1	557.54580	CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O	10-carboxy-13-deoxydaunorubicin	ROYGEIBVSIXOBH-QWWLYEKJSA-N	C28H31NO11				pmid	9098063;	;formula	C28H31NO11;	;metacyc	CPD-15740
chebi:111091				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C32H47N5O6	SEDRIVHSDUVLLE-HGPRPZRGSA-N	InChI=1S/C32H47N5O6/c1-21(2)34-32(41)36(6)19-29-22(3)18-37(23(4)20-38)31(40)27-17-26(35-30(39)25-12-14-33-15-13-25)10-11-28(27)43-24(5)9-7-8-16-42-29/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H,34,41)(H,35,39)/t22-,23-,24-,29+/m0/s1	597.747	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-22534;	;formula	C32H47N5O6
chebi:87227				diacylglycerol 40:8		C43H68O5	664.999	diacylglycerol (40:8)	[*]OCC(CO[*])O[*]	DG(40:8)		chebi:18035		pmid	23740967;	;formula	C43H68O5
chebi:36304				bacteriochlorin		C20H18N4	InChI=1S/C20H18N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-2,7-12,21,24H,3-6H2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-	7,8,17,18-tetrahydroporphyrin	314.38388	BHPNXACHQYJJJS-CEVVSZFKSA-N	C1Cc2cc3ccc(cc4CCc(cc5ccc(cc1n2)[nH]5)n4)[nH]3	bacteriochlorin				cas	2683-78-5;	;beilstein	6741871	1163146;	;gmelin	1747681;	;formula	C20H18N4;	;reaxys	1163146
chebi:28769		chebi:22740	chebi:3051		benzyl (2S,3S)-2-methyl-3-hydroxybutanoate		InChI=1S/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3/t9-,10-/m0/s1	208.254	Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate	benzyl (2S,3S)-2-methyl-3-hydroxybutanoate	VDARBCCMTDKLBW-UWVGGRQHSA-N	C12H16O3	C[C@H](O)[C@H](C)C(=O)OCc1ccccc1		chebi:22748		kegg	C04562;	;formula	C12H16O3
chebi:119978				2-(4-methoxyphenyl)-N-(phenylmethyl)-N-propan-2-ylacetamide		InChI=1S/C19H23NO2/c1-15(2)20(14-17-7-5-4-6-8-17)19(21)13-16-9-11-18(22-3)12-10-16/h4-12,15H,13-14H2,1-3H3	297.392	CC(C)N(CC1=CC=CC=C1)C(=O)CC2=CC=C(C=C2)OC	C19H23NO2	XXZBZQLVWSUCLM-UHFFFAOYSA-N		chebi:22160		lincs	LSM-31421;	;formula	C19H23NO2
chebi:121563				4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-cyclohexanecarboxamide		C24H28N4O3S2	ZICQKNIWGUYGEG-UHFFFAOYSA-N	484.637	C1CC(C2=CC=CC=C2C1)NC(=O)C3CCC(CC3)CNS(=O)(=O)C4=CC=CC5=NSN=C54	InChI=1S/C24H28N4O3S2/c29-24(26-20-8-3-6-17-5-1-2-7-19(17)20)18-13-11-16(12-14-18)15-25-33(30,31)22-10-4-9-21-23(22)28-32-27-21/h1-2,4-5,7,9-10,16,18,20,25H,3,6,8,11-15H2,(H,26,29)				lincs	LSM-33006;	;formula	C24H28N4O3S2
chebi:94984				3-(1H-indazol-6-yl)-1-propan-2-yl-4-pyrazolo[3,4-d]pyrimidinamine		C15H15N7	CC(C)N1C2=C(C(=N1)C3=CC4=C(C=C3)C=NN4)C(=NC=N2)N	InChI=1S/C15H15N7/c1-8(2)22-15-12(14(16)17-7-18-15)13(21-22)9-3-4-10-6-19-20-11(10)5-9/h3-8H,1-2H3,(H,19,20)(H2,16,17,18)	ULPBTMCLMXCXEB-UHFFFAOYSA-N	293.327				lincs	LSM-6208;	;formula	C15H15N7
chebi:115068				2-(2,6-dichloroanilino)-3-pyridinesulfonamide		C1=CC(=C(C(=C1)Cl)NC2=C(C=CC=N2)S(=O)(=O)N)Cl	InChI=1S/C11H9Cl2N3O2S/c12-7-3-1-4-8(13)10(7)16-11-9(19(14,17)18)5-2-6-15-11/h1-6H,(H,15,16)(H2,14,17,18)	CTUDWPLUUVGGGP-UHFFFAOYSA-N	C11H9Cl2N3O2S	318.180		chebi:35358		lincs	LSM-26530;	;formula	C11H9Cl2N3O2S
chebi:129120				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		C33H42N4O4	InChI=1S/C33H42N4O4/c1-22(2)34-33(40)35-28-15-16-30-29(17-28)32(39)37(24(4)21-38)18-23(3)31(41-30)20-36(5)19-25-11-13-27(14-12-25)26-9-7-6-8-10-26/h6-17,22-24,31,38H,18-21H2,1-5H3,(H2,34,35,40)/t23-,24+,31+/m1/s1	558.712	KRCYYDXJFSFYMC-OXYPMYLPSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO				lincs	LSM-40671;	;formula	C33H42N4O4
chebi:73321				Ala-Ala-Ser		247.24840	L-alanyl-L-alanyl-L-serine	C9H17N3O5	YYSWCHMLFJLLBJ-ZLUOBGJFSA-N	AAS	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(O)=O	InChI=1S/C9H17N3O5/c1-4(10)7(14)11-5(2)8(15)12-6(3-13)9(16)17/h4-6,13H,3,10H2,1-2H3,(H,11,14)(H,12,15)(H,16,17)/t4-,5-,6-/m0/s1	L-Ala-L-Ala-L-Ser	A-A-S		chebi:47923		reaxys	15003413;	;formula	C9H17N3O5
chebi:17491		chebi:8928	chebi:22011	chebi:12753		S-(2-hydroxyacyl)glutathione		C12H18N3O8SR	S-(2-hydroxyacyl)glutathiones	N[C@@H](CCC(=O)N[C@@H](CSC(=O)C(O)[*])C(=O)NCC(O)=O)C(O)=O	S-(2-Hydroxyacyl)glutathione				kegg	C03899;	;pmid	4745654	4200890;	;formula	C12H18N3O8SR
chebi:74915				N-\{alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc\}-AOPE		2-(2-{alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminylaminooxy}acetamido)ethyl (2S)-2,3-bis(hexadecyloxy)propyl hydrogen phosphate	C93H171N2O53P	[H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC(=O)CONC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OCCCCCCCCCCCCCCCC	PAUWUGXEKWSPGM-PVTUUEQJSA-N	2-(2-{alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosylaminooxy}acetamido)ethyl (2S)-2,3-bis(hexadecyloxy)propyl hydrogen phosphate	Man7(D1)GN2-AO	2196.30820	InChI=1S/C93H171N2O53P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-127-42-47(128-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)43-133-149(125,126)132-34-31-94-57(103)46-131-95-85-72(118)70(116)79(53(40-101)134-85)143-90-76(122)71(117)80(54(41-102)140-90)144-91-78(124)82(146-92-84(69(115)62(108)51(38-99)138-92)148-93-83(68(114)61(107)52(39-100)139-93)147-89-75(121)67(113)60(106)50(37-98)137-89)64(110)56(142-91)45-130-87-77(123)81(145-88-74(120)66(112)59(105)49(36-97)136-88)63(109)55(141-87)44-129-86-73(119)65(111)58(104)48(35-96)135-86/h47-56,58-93,95-102,104-124H,3-46H2,1-2H3,(H,94,103)(H,125,126)/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67+,68+,69+,70-,71-,72-,73+,74+,75+,76-,77+,78+,79-,80-,81+,82+,83+,84+,85?,86+,87+,88-,89-,90+,91+,92-,93-/m1/s1	N-{alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcNAc}-AOPE		chebi:73866		pmid	23708606;	;formula	C93H171N2O53P
chebi:57972				L-alanine zwitterion		L-alanine	C[C@H]([NH3+])C([O-])=O	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1	C3H7NO2	89.09320	QNAYBMKLOCPYGJ-REOHCLBHSA-N	(2S)-2-ammoniopropanoate	(2S)-2-azaniumylpropanoate		chebi:66916		gmelin	362662;	;formula	C3H7NO2
chebi:120068				N-[(1R,3R,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-pyridin-4-ylacetamide		C1CN(CC2=CC=CC=C21)C(=O)C[C@H]3C[C@H]4[C@@H]([C@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)CC6=CC=NC=C6	513.585	C30H31N3O5	ZUSAVEKAEPAMKG-HUPNWNGMSA-N	InChI=1S/C30H31N3O5/c34-18-27-30-25(15-23(37-27)16-29(36)33-12-9-20-3-1-2-4-21(20)17-33)24-14-22(5-6-26(24)38-30)32-28(35)13-19-7-10-31-11-8-19/h1-8,10-11,14,23,25,27,30,34H,9,12-13,15-18H2,(H,32,35)/t23-,25-,27-,30+/m1/s1				lincs	LSM-31511;	;formula	C30H31N3O5
chebi:101431				N-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-4-fluoro-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide		488.565	InChI=1S/C23H31F3N2O4S/c1-16(23(32-4)14-27(3)13-18-11-20(25)7-10-22(18)26)12-28(17(2)15-29)33(30,31)21-8-5-19(24)6-9-21/h5-11,16-17,23,29H,12-15H2,1-4H3/t16-,17-,23+/m0/s1	C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@@H](CN(C)CC2=C(C=CC(=C2)F)F)OC	C23H31F3N2O4S	HABLAPXLJDLSLY-HKARXFIJSA-N		chebi:35358		lincs	LSM-12794;	;formula	C23H31F3N2O4S
chebi:119892				2-methyl-N-[2-[1-[2-(4-methylphenoxy)ethyl]-2-benzimidazolyl]ethyl]propanamide		CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2CCNC(=O)C(C)C	365.470	CJVQRFZCPZIECX-UHFFFAOYSA-N	InChI=1S/C22H27N3O2/c1-16(2)22(26)23-13-12-21-24-19-6-4-5-7-20(19)25(21)14-15-27-18-10-8-17(3)9-11-18/h4-11,16H,12-15H2,1-3H3,(H,23,26)	C22H27N3O2				lincs	LSM-31336;	;formula	C22H27N3O2
chebi:49284				cis-hex-3-enoic acid		cis-3-Hexenoic acid	cis-Hex-3-ensaeure	6:1, n-3 cis	InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3-	C6:1, n-3 cis	(3Z)-3-Hexenoic acid	hex-3c-enoic acid	(Z)-3-Hexenoic acid	114.14240	XXHDAWYDNSXJQM-ARJAWSKDSA-N	CC\\C=C/CC(O)=O	(3Z)-hex-3-enoic acid	C6H10O2	(Z)-hex-3-enoic acid		chebi:49283		beilstein	1902955;	;cas	1775-43-5;	;reaxys	1902955;	;formula	C6H10O2;	;pmid	4013523
chebi:126859				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		C23H30N4O4	InChI=1S/C23H30N4O4/c1-15-13-27(16(2)14-28)22(29)19-11-18(9-10-20(19)31-21(15)12-24-3)26-23(30)25-17-7-5-4-6-8-17/h4-11,15-16,21,24,28H,12-14H2,1-3H3,(H2,25,26,30)/t15-,16-,21-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CNC)[C@H](C)CO	426.510	XZCLZSCKQUIJEK-WHSLLNHNSA-N				lincs	LSM-38422;	;formula	C23H30N4O4
chebi:120201				2-[(2S,3S,6S)-3-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-chlorophenyl)methyl]acetamide		C1OC2=C(O1)C=C(C=C2)NC(=O)N[C@H]3C=C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl	InChI=1S/C23H24ClN3O6/c24-15-3-1-14(2-4-15)11-25-22(29)10-17-6-7-18(21(12-28)33-17)27-23(30)26-16-5-8-19-20(9-16)32-13-31-19/h1-9,17-18,21,28H,10-13H2,(H,25,29)(H2,26,27,30)/t17-,18+,21-/m1/s1	BPRQWUDNJJKTKY-LVCYWYKZSA-N	C23H24ClN3O6	473.907				lincs	LSM-31644;	;formula	C23H24ClN3O6
chebi:121692				4-methoxybenzoic acid [1-(2-pyrazinyl)ethylideneamino] ester		C14H13N3O3	InChI=1S/C14H13N3O3/c1-10(13-9-15-7-8-16-13)17-20-14(18)11-3-5-12(19-2)6-4-11/h3-9H,1-2H3	LJQSQFNRJNKCTF-UHFFFAOYSA-N	CC(=NOC(=O)C1=CC=C(C=C1)OC)C2=NC=CN=C2	271.272		chebi:25238		lincs	LSM-33135;	;formula	C14H13N3O3
chebi:130277				[(3aS,4S,9bS)-8-[2-(2-methoxyphenyl)ethynyl]-1-(4-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		518.626	C29H30N2O5S	SBBMQKYVSIQUBM-HWUUJZMBSA-N	CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C#CC4=CC=CC=C4OC)S(=O)(=O)C5=CC=C(C=C5)OC)CO	InChI=1S/C29H30N2O5S/c1-30-26-15-9-20(8-10-21-6-4-5-7-28(21)36-3)18-25(26)29-24(27(30)19-32)16-17-31(29)37(33,34)23-13-11-22(35-2)12-14-23/h4-7,9,11-15,18,24,27,29,32H,16-17,19H2,1-3H3/t24-,27+,29-/m0/s1				lincs	LSM-41826;	;formula	C29H30N2O5S
chebi:53653				4-(aminomethyl)octane-1,8-diamine		4-(aminomethyl)octane-1,8-diamine	1,3,6-Tri(aminomethyl)hexane	1,8-Diamino-4-aminomethyloctane	4-(Aminomethyl)-1,8-octanediamine	InChI=1S/C9H23N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-8,10-12H2	C9H23N3	NCCCCC(CN)CCCN	HMJBXEZHJUYJQY-UHFFFAOYSA-N	173.29900	4-aminomethyl-1,8-octanediamine	Triaminononane		chebi:32877		beilstein	3029083;	;formula	C9H23N3;	;cas	1572-55-0;	;patent	US6350395;	;pmid	10930630;	;reaxys	3029083
chebi:119830				7-[[[1-(2-methylphenyl)-5-tetrazolyl]thio]methyl]-5-thiazolo[3,2-a]pyrimidinone		InChI=1S/C15H12N6OS2/c1-10-4-2-3-5-12(10)21-15(17-18-19-21)24-9-11-8-13(22)20-6-7-23-14(20)16-11/h2-8H,9H2,1H3	356.428	AVLLZEDGRZHCTI-UHFFFAOYSA-N	CC1=CC=CC=C1N2C(=NN=N2)SCC3=CC(=O)N4C=CSC4=N3	C15H12N6OS2				lincs	LSM-31274;	;formula	C15H12N6OS2
chebi:106917				N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C29H42N4O5	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C	526.669	InChI=1S/C29H42N4O5/c1-20-17-33(21(2)19-34)29(36)25-16-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)38-22(3)8-6-7-15-37-27(20)18-32(4)5/h9-14,16,20-22,27,34H,6-8,15,17-19H2,1-5H3,(H,31,35)/t20-,21-,22-,27+/m0/s1	FBKKOHUHBUWDTB-GHIUXRNCSA-N		chebi:24995		lincs	LSM-18271;	;formula	C29H42N4O5
chebi:99644				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-[(1-methyl-4-imidazolyl)sulfonyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide		496.554	InChI=1S/C22H29FN4O6S/c1-26-11-22(25-14-26)34(30,31)27-10-17(28)12-32-13-20-19(27)6-5-18(33-20)8-21(29)24-9-15-3-2-4-16(23)7-15/h2-4,7,11,14,17-20,28H,5-6,8-10,12-13H2,1H3,(H,24,29)/t17-,18-,19+,20-/m1/s1	PSOMVEOYXZFBLO-YSTOQKLRSA-N	CN1C=C(N=C1)S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)NCC4=CC(=CC=C4)F)O	C22H29FN4O6S				lincs	LSM-11023;	;formula	C22H29FN4O6S
chebi:92650				LSM-2814		InChI=1S/C25H27ClN6O2/c26-19-6-8-20(9-7-19)30-16-14-29(15-17-30)12-3-11-27-23(33)18-32-24-21(4-1-10-28-24)31-13-2-5-22(31)25(32)34/h1-2,4-10,13H,3,11-12,14-18H2,(H,27,33)	GESGZCWZXRTSCL-UHFFFAOYSA-N	C25H27ClN6O2	478.975	C1CN(CCN1CCCNC(=O)CN2C3=C(C=CC=N3)N4C=CC=C4C2=O)C5=CC=C(C=C5)Cl				lincs	LSM-2814;	;formula	C25H27ClN6O2
chebi:88385				UDP-N-acetylmuraminate		UDP-N-Acetylmuramate	679.417	N-Acetylmuramoyl-UDP	C20H31N3O19P2	NQBRVZNDBBMBLJ-UHFFFAOYSA-N	Uridine diphosphate N-acetylmuramic acid	InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)	UDP-N-Acetylmuramic acid	UDP-N-Acetyl-D-muramate	UDP-MurNAc	2-{[2-({[({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid	CC(C(=O)O)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C				hmdb	HMDB11720;	;pmid	19212411;	;formula	C20H31N3O19P2
chebi:120500				4-[[3-oxo-2-(3-pyridinyl)-1H-isoindol-1-yl]amino]benzoic acid ethyl ester		WUNLPTYESRFQGA-UHFFFAOYSA-N	CCOC(=O)C1=CC=C(C=C1)NC2C3=CC=CC=C3C(=O)N2C4=CN=CC=C4	InChI=1S/C22H19N3O3/c1-2-28-22(27)15-9-11-16(12-10-15)24-20-18-7-3-4-8-19(18)21(26)25(20)17-6-5-13-23-14-17/h3-14,20,24H,2H2,1H3	C22H19N3O3	373.405				lincs	LSM-31943;	;formula	C22H19N3O3
chebi:81371				Simiarenol		InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3/t20-,22-,23-,24+,25+,27-,28+,29+,30-/m1/s1	C30H50O	XVXPXUMUGATHPD-JMJRLLIOSA-N	426.71740	CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]21C				cas	1615-94-7;	;kegg	C17901;	;formula	C30H50O
chebi:68860				arugosin C		424.48620	1,12a-dihydro-6,8-dihydroxy-1-(1-hydroxy-1-methylethyl)-4-methyl-9-(3-methylbut-2-enyl)(1)benzopyrano(4,5-bc)(1)benzoxepin-7(2H)-one	6,8-dihydroxy-1-(2-hydroxypropan-2-yl)-4-methyl-9-(3-methylbut-2-en-1-yl)-1,12a-dihydrochromeno[4,5-bc][1]benzoxepin-7(2H)-one	MYJGUMZTENHAAQ-UHFFFAOYSA-N	CC(C)=CCc1ccc2OC3C(COc4c(C)cc(O)c(C(=O)c2c1O)c34)C(C)(C)O	InChI=1S/C25H28O6/c1-12(2)6-7-14-8-9-17-19(21(14)27)22(28)18-16(26)10-13(3)23-20(18)24(31-17)15(11-30-23)25(4,5)29/h6,8-10,15,24,26-27,29H,7,11H2,1-5H3	C25H28O6		chebi:3992	chebi:37407	chebi:26878		cas	50875-10-0;	;reaxys	1606432;	;formula	C25H28O6;	;pmid	22573241	4796651	23139125
chebi:315019				cilofungin		cilofungine	cilofunginum	N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4-(octyloxy)benzamide	InChI=1S/C49H71N7O17/c1-5-6-7-8-9-10-19-73-31-17-13-28(14-18-31)42(65)50-32-21-34(61)45(68)54-47(70)38-39(62)24(2)22-56(38)49(72)36(26(4)58)52-46(69)37(41(64)40(63)27-11-15-29(59)16-12-27)53-44(67)33-20-30(60)23-55(33)48(71)35(25(3)57)51-43(32)66/h11-18,24-26,30,32-41,45,57-64,68H,5-10,19-23H2,1-4H3,(H,50,65)(H,51,66)(H,52,69)(H,53,67)(H,54,70)/t24-,25+,26+,30+,32-,33-,34+,35-,36-,37-,38-,39-,40-,41-,45+/m0/s1	cilofungin	C49H71N7O17	ZKZKCEAHVFVZDJ-MTUMARHDSA-N	1030.12470	5.1:6-anhydro{(4R,5R)-4,5-dihydroxy-N(2)-[4-(octyloxy)benzoyl]-L-ornithyl-L-threonyl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-(4-hydroxyphenyl)-L-threonyl-L-threonyl-(3S,4S)-3-hydroxy-4-methyl-L-proline}	CCCCCCCCOc1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O	LY-121019	cilofungina	LY121019		chebi:57248		wikipedia	Cilofungin;	;cas	79404-91-4;	;formula	C49H71N7O17;	;beilstein	7164873;	;reaxys	7164873;	;pmid	3243737	2802565	2504601	2589848	3058017
chebi:102202				N-[(2R,4aS,12aS)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-isoxazolecarboxamide		534.561	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=NO4)CC(=O)NCC5=CC=CC=C5OC	InChI=1S/C28H30N4O7/c1-32-21-9-8-19(14-26(33)29-15-17-5-3-4-6-22(17)36-2)38-25(21)16-37-23-10-7-18(13-20(23)28(32)35)31-27(34)24-11-12-30-39-24/h3-7,10-13,19,21,25H,8-9,14-16H2,1-2H3,(H,29,33)(H,31,34)/t19-,21+,25-/m1/s1	NHAXNTZRJLBPPG-FZOAFFARSA-N	C28H30N4O7		chebi:51683		lincs	LSM-13560;	;formula	C28H30N4O7
chebi:74165				(E)-1,3-pentadiene		InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+	PMJHHCWVYXUKFD-SNAWJCMRSA-N	(E)-1,3-pentadiene	trans-Penta-1,3-diene	trans-1-Methylbutadiene	trans-1,3-pentadiene	C\\C=C\\C=C	(E)-CH2=CHCH=CHCH3	68.11700	(3E)-penta-1,3-diene	piperylene	trans-piperylene	C5H8				cas	2004-70-8;	;pmid	11535090	20121122	18039817;	;formula	C5H8;	;reaxys	1523659
chebi:109673				2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]thio]-N-[(2-furanylmethylamino)-oxomethyl]acetamide		C21H17FN6O3S	452.463	HEDBGTSQVYBAMV-UHFFFAOYSA-N	C1=COC(=C1)CNC(=O)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)F)C4=CC=NC=C4	InChI=1S/C21H17FN6O3S/c22-15-3-5-16(6-4-15)28-19(14-7-9-23-10-8-14)26-27-21(28)32-13-18(29)25-20(30)24-12-17-2-1-11-31-17/h1-11H,12-13H2,(H2,24,25,29,30)				lincs	LSM-21101;	;formula	C21H17FN6O3S
chebi:108415				3-[[1-oxo-2-(1-piperidinyl)ethyl]amino]-1H-indole-2-carboxylic acid ethyl ester		329.394	InChI=1S/C18H23N3O3/c1-2-24-18(23)17-16(13-8-4-5-9-14(13)19-17)20-15(22)12-21-10-6-3-7-11-21/h4-5,8-9,19H,2-3,6-7,10-12H2,1H3,(H,20,22)	C18H23N3O3	CCOC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)CN3CCCCC3	CUMOULPJLKYRTG-UHFFFAOYSA-N		chebi:46867		lincs	LSM-19791;	;formula	C18H23N3O3
chebi:89020				TG(16:1(9Z)/18:0/18:1(11Z))[iso6]		TAG(16:1/18:0/18:1)	(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propyl (11Z)-octadec-11-enoate	TG(16:1n7/18:0/18:1n7)	Triacylglycerol	TAG(16:1w7/18:0/18:1w7)	Tracylglycerol(16:1/18:0/18:1)	InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h19,21-22,24,52H,4-18,20,23,25-51H2,1-3H3/b22-19-,24-21-/t52-/m1/s1	TAG(52:2)	1-Palmitoleoyl-2-stearoyl-3-vaccenoyl-glycerol	TG(52:2)	Tracylglycerol(52:2)	TG(16:1w7/18:0/18:1w7)	859.397	Tracylglycerol(16:1w7/18:0/18:1w7)	QOKAQJJBGBHKQF-BHSMRSOWSA-N	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCCCC/C=C\\CCCCCC)=O	TAG(16:1n7/18:0/18:1n7)	Triglyceride	Tracylglycerol(16:1n7/18:0/18:1n7)	TG(16:1/18:0/18:1)	C55H102O6		chebi:17855		hmdb	HMDB10425;	;pmid	20671299;	;formula	C55H102O6
chebi:69292				sodium(E)-((1R,4aS,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-1-(2-(2-oxo-2,5-dihydro-1H-pyrrol-3-yl)ethyl)decahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate		[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=CCNC4=O)\\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\\OS([O-])(=O)=O	C25H38NNaO5S	InChI=1S/C25H39NO5S.Na/c1-23(2)12-5-13-25(4)20(23)10-14-24(3)19(8-6-17-11-15-26-22(17)27)18(7-9-21(24)25)16-31-32(28,29)30;/h11,16,19-21H,5-10,12-15H2,1-4H3,(H,26,27)(H,28,29,30);/q;+1/p-1/b18-16+;/t19-,20-,21-,24+,25-;/m0./s1	XBSDUYJOZILBSE-NAVIIXIYSA-M	487.62800				pmid	21827183;	;formula	C25H38NNaO5S
chebi:101114				(2R,3R,3aS,9bS)-7-(3-fluorophenyl)-3-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C29H32FN3O3/c1-3-14-32-26-23(24(17-34)27(32)28(35)31-18(2)19-8-5-4-6-9-19)16-33-25(26)13-12-22(29(33)36)20-10-7-11-21(30)15-20/h4-13,15,18,23-24,26-27,34H,3,14,16-17H2,1-2H3,(H,31,35)/t18-,23-,24-,26+,27-/m1/s1	C29H32FN3O3	489.582	FDXOBPCLNSDZHU-MQWSOPDOSA-N	CCCN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC(=CC=C4)F)[C@H]([C@@H]1C(=O)N[C@H](C)C5=CC=CC=C5)CO				lincs	LSM-12483;	;formula	C29H32FN3O3
chebi:58003				3',5'-cyclic CMP(1-)		304.17330	cytidine 3',5'-phosphate(1-)	WCPTXJJVVDAEMW-XVFCMESISA-M	cytidine 3',5'-phosphate	Nc1ccn([C@@H]2O[C@@H]3COP([O-])(=O)O[C@H]3[C@H]2O)c(=O)n1	C9H11N3O7P	InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-1/t4-,6-,7-,8-/m1/s1	3',5'-cyclic CMP anion				reaxys	5999856;	;formula	C9H11N3O7P;	;pmid	7870041
chebi:57780				glycylpeptide zwitterion		C4H7N2O3R(C2H2NOR)n	glycylpeptide zwitterions	glycylpeptide		chebi:60466		formula	C4H7N2O3R(C2H2NOR)n
chebi:117408				2-[(1R,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		561.024	C27H26ClFN2O6S	RQEGAPRBBMLFLJ-BQGNDZODSA-N	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=C(C=C5)Cl	InChI=1S/C27H26ClFN2O6S/c28-17-3-1-16(2-4-17)14-30-26(33)13-20-12-23-22-11-19(7-10-24(22)37-27(23)25(15-32)36-20)31-38(34,35)21-8-5-18(29)6-9-21/h1-11,20,23,25,27,31-32H,12-15H2,(H,30,33)/t20-,23-,25-,27+/m1/s1		chebi:35358		lincs	LSM-28857;	;formula	C27H26ClFN2O6S
chebi:108629				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		WXJCYEGRNWVSCE-BATDWUPUSA-N	523.622	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	InChI=1S/C29H37N3O6/c1-18-13-32(19(2)16-33)28(34)12-22-11-23(30-29(35)21-5-6-21)7-9-24(22)38-27(18)15-31(3)14-20-4-8-25-26(10-20)37-17-36-25/h4,7-11,18-19,21,27,33H,5-6,12-17H2,1-3H3,(H,30,35)/t18-,19-,27-/m0/s1	C29H37N3O6				lincs	LSM-20029;	;formula	C29H37N3O6
chebi:70686				(-)-(3S)-1,7-bis(4-hydroxyphenyl)-(6E)-6-hepten-3-ol		O[C@@H](CC\\C=C\\c1ccc(O)cc1)CCc1ccc(O)cc1	4,4'-[(1E,5S)-5-hydroxyhept-1-ene-1,7-diyl]diphenol	298.37620	C19H22O3	HLWUXTFOZZSNLD-DUXHTMCSSA-N	InChI=1S/C19H22O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1,3,5-6,8-9,11-14,17,20-22H,2,4,7,10H2/b3-1+/t17-/m0/s1		chebi:35681		reaxys	21038413;	;formula	C19H22O3
chebi:131828				8,5'-cyclo-2'-deoxyguanosine		(6R,7S,8S,10R)-2-amino-6,8-dihydroxy-1,6,7,8,9,10-hexahydro-4H-7,10-epoxyazepino[1,2-e]purin-4-one	[C@H]12N3C=4N=C(NC(C4N=C3[C@H]([C@]([C@H](C1)O)(O2)[H])O)=O)N	2'-Deoxy-8,5'-cycloguanosine	265.226	JYCOZDWXEDYCIX-VPXOEYFHSA-N	C10H11N5O4	8,5'-cyclo-dG	cyclo-dG	InChI=1S/C10H11N5O4/c11-10-13-7-4(9(18)14-10)12-8-5(17)6-2(16)1-3(19-6)15(7)8/h2-3,5-6,16-17H,1H2,(H3,11,13,14,18)/t2-,3+,5-,6-/m0/s1	cyclodG				cas	104504-22-5;	;pmid	26123757	24392701	22817898	23965998	23961697;	;formula	C10H11N5O4;	;reaxys	8160159
chebi:68998				dysolenticin B		450.65270	CC(C)=C[C@H]1OC(=O)C(=C1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	rel-(13alpha,14beta,17alpha,23R)-21,23-epoxylanosta-7,20(22),24-triene-3,21-dione	RPPAVMFODBKIDO-HALKBXBMSA-N	InChI=1S/C30H42O3/c1-18(2)16-19-17-20(26(32)33-19)21-10-14-30(7)23-8-9-24-27(3,4)25(31)12-13-28(24,5)22(23)11-15-29(21,30)6/h8,16-17,19,21-22,24H,9-15H2,1-7H3/t19-,21+,22+,24+,28-,29+,30-/m1/s1	C30H42O3		chebi:50523	chebi:36130		pmid	21954912;	;formula	C30H42O3;	;reaxys	22011332
chebi:57447				8(R)-HPETE(1-)		(5Z,8R,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate	8(R)-HPETE anion	C20H31O4	QQUFCXFFOZDXLA-GTYUHVKWSA-M	CCCCC\\C=C/C\\C=C/C=C/[C@@H](C\\C=C/CCCC([O-])=O)OO	335.45770	InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1		chebi:59720		formula	C20H31O4
chebi:16218		chebi:22796	chebi:12374	chebi:10398	chebi:26049	chebi:8142	chebi:28149		beta-D-glucose 1-phosphate		beta-D-glucopyranose 1-(dihydrogen phosphate)	InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1	1-O-phosphono-beta-D-glucopyranose	1-phospho-beta-D-glucopyranose	260.13578	C6H13O9P	beta-D-Glucose 1-phosphate	HXXFSFRBOHSIMQ-DVKNGEFBSA-N	OC[C@H]1O[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O		chebi:16077		wikipedia	Glucose-1-phosphate;	;kegg	C00663;	;formula	C6H13O9P;	;beilstein	87850;	;reaxys	87850;	;metacyc	CPD-448
chebi:31339				Calcium diiodostearate		Calcium diiodostearate	2C18H33I2O2.Ca				cas	74988-01-5;	;kegg	D01927;	;formula	2C18H33I2O2.Ca
chebi:5615				halothane		InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H	197.38125	BCQZXOMGPXTTIC-UHFFFAOYSA-N	Halothane	1,1,1-trifluoro-2-chloro-2-bromoethane	1-bromo-1-chloro-2,2,2-trifluoroethane	2,2,2-trifluoro-1-chloro-1-bromoethane	Fluothane	Rhodialothan	2-bromo-2-chloro-1,1,1-trifluoroethane	[H]C(Cl)(Br)C(F)(F)F	Narcotane	bromochlorotrifluoroethane	Phthorothanum	C2HBrClF3	1,1,1-trifluoro-2-bromo-2-chloroethane				wikipedia	Halothane;	;beilstein	1736947;	;kegg	C07515	D00542;	;gmelin	793752;	;formula	C2HBrClF3;	;cas	151-67-7;	;drugbank	DB01159;	;pmid	7519986
chebi:2527				Ajugarin I		C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CCC[C@]22CO2)[C@@]1(C)CCC1=CC(=O)OC1	434.523	InChI=1S/C24H34O7/c1-15-10-20(31-17(3)26)24(14-29-16(2)25)19(6-5-8-23(24)13-30-23)22(15,4)9-7-18-11-21(27)28-12-18/h11,15,19-20H,5-10,12-14H2,1-4H3/t15-,19-,20+,22+,23+,24+/m1/s1	C24H34O7	RNYBNBANBCQZON-PGQNDPHJSA-N	Ajugarin I		chebi:50523		cas	62640-05-5;	;kegg	C09058;	;knapsack	C00003400;	;formula	C24H34O7
chebi:97249				(2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile		COUPNDMEVDHIHS-IXDOHACOSA-N	332.419	CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2C#N)S(=O)(=O)C)CO	C17H20N2O3S	InChI=1S/C17H20N2O3S/c1-3-4-5-6-13-7-9-14(10-8-13)17-15(11-18)19(16(17)12-20)23(2,21)22/h7-10,15-17,20H,3-4,12H2,1-2H3/t15-,16+,17-/m1/s1				lincs	LSM-8628;	;formula	C17H20N2O3S
chebi:75245				1-octadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine		1-octadecyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphocholine	InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,45H,6-13,15,17-19,21,23-24,26,28-30,32,34-44H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t45-/m1/s1	PC(O-18:0/20:4(5Z,8Z,11Z,14Z))	GBNPCIWXLWZJGA-IGBSIYCFSA-N	C46H86NO7P	CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	1-octadecyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-phosphatidylcholine	trimethyl-7-[(octadecyloxy)methyl]-9-oxo-, inner salt, 4-oxide, [R-(all-Z)]	1-octadecyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine	1-O-octadecyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphocholine	(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecyloxy)propyl 2-(trimethylammonio)ethyl phosphate	796.15130	PC(O-18:0/20:4)		chebi:75223		formula	C46H86NO7P;	;lipid_maps_instance	LMGP01020102
chebi:79838				3beta,4-Dimethyl-4-aza-5alpha-cholestane		CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)[C@@H](C)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C28H51N/c1-19(2)9-8-10-20(3)23-12-13-24-22-11-14-26-28(6,17-15-21(4)29(26)7)25(22)16-18-27(23,24)5/h19-26H,8-18H2,1-7H3/t20-,21+,22+,23-,24+,25+,26-,27-,28-/m1/s1	GWWAUGFEXKPHIM-OXKYWHGHSA-N	401.71120	C28H51N				kegg	C15336;	;formula	C28H51N
chebi:119946				2-(4-bromophenoxy)-N-[(2-hydroxy-5-methylanilino)-sulfanylidenemethyl]acetamide		395.272	LHTCPJYUVYTPMM-UHFFFAOYSA-N	InChI=1S/C16H15BrN2O3S/c1-10-2-7-14(20)13(8-10)18-16(23)19-15(21)9-22-12-5-3-11(17)4-6-12/h2-8,20H,9H2,1H3,(H2,18,19,21,23)	C16H15BrN2O3S	CC1=CC(=C(C=C1)O)NC(=S)NC(=O)COC2=CC=C(C=C2)Br				lincs	LSM-31389;	;formula	C16H15BrN2O3S
chebi:81310				1-(3,4-Dihydroxyphenyl)-1-decene-3,5-dione		InChI=1S/C16H20O4/c1-2-3-4-5-13(17)11-14(18)8-6-12-7-9-15(19)16(20)10-12/h6-11,17,19-20H,2-5H2,1H3/b8-6+,13-11-	276.32760	VORIGGILTDYIOW-ANFDWSRQSA-N	CCCCC\\C(O)=C\\C(=O)\\C=C\\c1ccc(O)c(O)c1	C16H20O4		chebi:24689		kegg	C17745;	;formula	C16H20O4
chebi:53741				N-acetyltyrosine-4-azobenzenearsonic acid		451.26230	InChI=1S/C17H18AsN3O7/c1-10(22)19-15(17(24)25)9-11-2-7-16(23)14(8-11)21-20-13-5-3-12(4-6-13)18(26,27)28/h2-8,15,23H,9H2,1H3,(H,19,22)(H,24,25)(H2,26,27,28)/b21-20+/t15-/m0/s1	N-acetyl-3-[(4-arsonophenyl)diazenyl]-L-tyrosine	C17H18AsN3O7	N-acetyltyrosine-4-azobenzenearsonate-L-tyrosine	JOEPQBSJSKBHBS-IWKHNONTSA-N	Azobenzenearsonate-N-acetyl-L-tyrosine	ABA-Tyr	ABA-L-tyrosine	Aba-nat	CC(=O)N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccc(cc1)[As](O)(O)=O)C(O)=O	mono-azobenzenearsonate-N-acetyl-L-tyrosine	ABA-L-Tyr				cas	39927-13-4;	;pmid	1231926	7251169	6448896;	;formula	C17H18AsN3O7;	;reaxys	18059104
chebi:130849				N-[[(4S,5S)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide		C28H35FN2O5S	GJXITPCKIIOKJV-CUVVAGTFSA-N	530.653	InChI=1S/C28H35FN2O5S/c1-19-16-31(20(2)18-32)37(34,35)27-14-11-23(21-7-5-4-6-8-21)15-25(27)36-26(19)17-30(3)28(33)22-9-12-24(29)13-10-22/h7,9-15,19-20,26,32H,4-6,8,16-18H2,1-3H3/t19-,20-,26+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@@H](C)CO				lincs	LSM-42398;	;formula	C28H35FN2O5S
chebi:93418				4-iodo-N-[4-methoxy-3-(4-methyl-1-piperazinyl)phenyl]benzenesulfonamide		InChI=1S/C18H22IN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3	CN1CCN(CC1)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)I)OC	487.357	C18H22IN3O3S	BDHMSYNBSBZCAF-UHFFFAOYSA-N				lincs	LSM-3812;	;formula	C18H22IN3O3S
chebi:543745		chebi:604175	chebi:583720		3',4',5'-O-trimethyltricetin		CPCPHNWWTJLXKQ-UHFFFAOYSA-N	5,7-Dihydroxy-2-(3,4,5-trimethoxyphenyl)-4-benzopyrone	COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(O)cc(O)cc2o1	tricetin 3',4',5'-trimethyl ether	5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-1-benzopyran-4-one	344.31540	5,7-dihydroxy-3',4',5'-trimethoxyflavone	C18H16O7	5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one	InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3		chebi:27124		beilstein	329782;	;kegg	C19807;	;formula	C18H16O7;	;cas	18103-42-9;	;reaxys	329782;	;metacyc	CPD-12573
chebi:30556				germide(4-)		germide	[Ge-4]	Ge	InChI=1S/Ge/q-4	germide(4-)	72.61000	JDUHXLSMNANTJB-UHFFFAOYSA-N	Ge(4-)				formula	Ge
chebi:102427				1-(3,5-dimethyl-4-isoxazolyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C26H36F3N5O5/c1-15-12-34(10-9-26(27,28)29)16(2)14-38-21-8-7-19(11-20(21)24(35)33(5)13-22(15)37-6)30-25(36)31-23-17(3)32-39-18(23)4/h7-8,11,15-16,22H,9-10,12-14H2,1-6H3,(H2,30,31,36)/t15-,16+,22-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	555.591	PCJFVZCPKBPEAR-ZMPRRUGASA-N	C26H36F3N5O5		chebi:24995		lincs	LSM-13778;	;formula	C26H36F3N5O5
chebi:3802				Cochlearine		C15H19NO3	InChI=1S/C15H19NO3/c1-16-11-5-6-12(16)9-14(8-11)19-15(18)10-3-2-4-13(17)7-10/h2-4,7,11-12,14,17H,5-6,8-9H2,1H3	261.317	CN1C2CCC1C[C@H](C2)OC(=O)c1cccc(O)c1	OJADCNKLFKWRHJ-UHFFFAOYSA-N	Cochlearine		chebi:36054		cas	52418-07-2;	;kegg	C10853;	;knapsack	C00002286;	;formula	C15H19NO3
chebi:67584				fruticoside A		InChI=1S/C29H48O3/c1-17(2)18(3)7-8-20(16-30)23-11-12-24-21-9-10-22-19(4)27(32)26(31)15-29(22,6)25(21)13-14-28(23,24)5/h9,17,19-20,22-27,30-32H,3,7-8,10-16H2,1-2,4-6H3/t19-,20-,22-,23+,24-,25-,26+,27+,28+,29-/m0/s1	OJCFPYLTKWNLCE-CBUQHMQYSA-N	4alpha-methyl-2alpha,3beta,21-trihydroxy-5alpha-ergost-7,24(28)-diene	444.68960	(2alpha,3beta,4alpha,5alpha)-4-methylergosta-7,24(28)-diene-2,3,21-triol	C29H48O3	CC(C)C(=C)CC[C@@H](CO)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C		chebi:36836		pmid	21428418;	;formula	C29H48O3;	;reaxys	21553368
chebi:29539				Avermectin B1b monosaccharide		C40H58O11	CO[C@H]1C[C@H](O[C@H]2[C@@H](C)\\C=C\\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\\C=C2/C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1O	Avermectin B1b monosaccharide	NJTGMYOUKBELLQ-SVNGNTECSA-N	714.883	InChI=1S/C40H58O11/c1-21(2)35-24(5)14-15-39(51-35)19-29-17-28(50-39)13-12-23(4)36(49-32-18-31(45-8)34(42)26(7)47-32)22(3)10-9-11-27-20-46-37-33(41)25(6)16-30(38(43)48-29)40(27,37)44/h9-12,14-16,21-22,24,26,28-37,41-42,44H,13,17-20H2,1-8H3/b10-9+,23-12+,27-11+/t22-,24-,26-,28+,29-,30-,31-,32-,33+,34-,35+,36-,37+,39+,40+/m0/s1				kegg	C11965;	;formula	C40H58O11
chebi:22838				beta-cyclopiazonic acid		C20H22N2O3	beta-Cyclopiazonsaeure	beta-Zyklopiazonsaeure				formula	C20H22N2O3
chebi:124969				3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-1-propanamine		CNCCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl	InChI=1S/C18H21ClN2/c1-20-11-4-12-21-17-6-3-2-5-14(17)7-8-15-9-10-16(19)13-18(15)21/h2-3,5-6,9-10,13,20H,4,7-8,11-12H2,1H3	300.826	VPIXQGUBUKFLRF-UHFFFAOYSA-N	C18H21ClN2				lincs	LSM-36428;	;formula	C18H21ClN2
chebi:61940				aroyl-CoA		aroyl-CoAs	aroyl-coenzyme A	aroyl-coenzyme As		chebi:17984		pmid	19382815	18621016
chebi:71012				2-octenoyl-L-carnitine		CCCCC\\C=C\\C(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C	(3S)-3-[(2E)-oct-2-enoyloxy]-4-(trimethylammonio)butanoate	2-octenoylcarnitine	285.37920	LOSHAHDSFZXVCT-LXKVQUBZSA-N	InChI=1S/C15H27NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h9-10,13H,5-8,11-12H2,1-4H3/b10-9+/t13-/m0/s1	C15H27NO4	(3S)-3-[(2E)-oct-2-enoyloxy]-4-(trimethylazaniumyl)butanoate	(E)-2-octenoyl-L-carnitine		chebi:85526		hmdb	HMDB13324;	;pmid	22770225;	;formula	C15H27NO4
chebi:62753				alpha-longipinene		204.35110	CC1=CCC2C3C1C2(C)CCCC3(C)C	alpha-longipinene	InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3	HICYDYJTCDBHMZ-UHFFFAOYSA-N	3,3,7,9-tetramethyltricyclo(5.4.0.0(2,8))undec-9-ene	C15H24	2,6,6,9-tetramethyltricyclo[5.4.0.0(2,8)]undec-9-ene				cas	5989-08-2;	;formula	C15H24;	;agr	IND43834392	IND43748411	IND43924218;	;reaxys	2207565;	;pmid	19967999	18493792	15310829;	;metacyc	CPD-8762
chebi:81699				Octaketide bicyclic intermediate		CC(=O)C1=C(CC(=O)CC([*])=O)Cc2cccc(O)c2C1=O	285.27140	C16H13O5				kegg	C18353;	;formula	C16H13O5
chebi:79410				(3beta,5alpha,11beta,17beta)-9-Fluoro-17-methylandrostane-3,11,17-triol		C20H33FO3	XKASGEXHNLDQIB-AYWFNIBGSA-N	340.47260	C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C	9-Fluoro-17alpha-methyl-5alpha-androstane-3beta,11beta,17-triol	InChI=1S/C20H33FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12-16,22-24H,4-11H2,1-3H3/t12-,13-,14-,15-,16-,17-,18-,19-,20-/m0/s1				kegg	C14883;	;formula	C20H33FO3
chebi:107525				2,6-difluorobenzoic acid 2,3-dihydro-1,4-benzodioxin-3-ylmethyl ester		C16H12F2O4	FQPWRGVIEHNQDQ-UHFFFAOYSA-N	C1C(OC2=CC=CC=C2O1)COC(=O)C3=C(C=CC=C3F)F	InChI=1S/C16H12F2O4/c17-11-4-3-5-12(18)15(11)16(19)21-9-10-8-20-13-6-1-2-7-14(13)22-10/h1-7,10H,8-9H2	306.261		chebi:36054		lincs	LSM-18881;	;formula	C16H12F2O4
chebi:12755				indol-3-ylacetyl-CoA		indol-3-ylacetyl-coenzyme A	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1c[nH]c2ccccc12	3'-phosphoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(1H-indol-3-ylacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]	S-(indol-3-ylacetyl)-coenzyme A	S-(indol-3-ylacetyl)-CoA	InChI=1S/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/t20-,24-,25-,26+,30-/m1/s1	C31H43N8O17P3S	924.70412	WXOGUAPLOCTRFO-HSJNEKGZSA-N		chebi:17984		formula	C31H43N8O17P3S
chebi:71748				phosphatidylethanolamine 42:1 zwitterion		phosphatidylethanolamine(42:1)	C47H92NO8P	PE(42:1)	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	830.2090	PE 42:1		chebi:64612		formula	C47H92NO8P
chebi:61658				phenyl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactoside		QUOHQYNLQBQKMQ-IJEKCQKQSA-N	572.81700	C29H48O7S2	InChI=1S/C29H48O7S2/c1-2-37-38-21-17-12-10-8-6-4-3-5-7-9-11-16-20-25(30)34-22-24-26(31)27(32)28(33)29(36-24)35-23-18-14-13-15-19-23/h13-15,18-19,24,26-29,31-33H,2-12,16-17,20-22H2,1H3/t24-,26+,27+,28-,29-/m1/s1	CCSSCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	APhGal	phenyl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactopyranoside		chebi:35489	chebi:28034		pmid	20143357;	;formula	C29H48O7S2;	;reaxys	20379962
chebi:34312				2S,3R-Didecanoyl-docosane-2,3-diol		C42H82O4	InChI=1S/C42H82O4/c1-5-8-11-14-17-18-19-20-21-22-23-24-25-26-29-30-33-36-40(46-42(44)38-35-32-28-16-13-10-7-3)39(4)45-41(43)37-34-31-27-15-12-9-6-2/h39-40H,5-38H2,1-4H3/t39-,40+/m0/s1	HUAWYSBBXLTGLE-IOLBBIBUSA-N	CCCCCCCCCCCCCCCCCCC[C@@H](OC(=O)CCCCCCCCC)[C@H](C)OC(=O)CCCCCCCCC	2S,3R-Didecanoyl-docosane-2,3-diol	651.100		chebi:33308		kegg	C13822;	;formula	C42H82O4
chebi:79638				B-Norcholest-4-en-3-one		CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	370.61110	C26H42O	GLUQJSAOAFURSM-GHSKVMHMSA-N	InChI=1S/C26H42O/c1-17(2)7-6-8-18(3)22-9-10-23-21-16-19-15-20(27)11-13-25(19,4)24(21)12-14-26(22,23)5/h15,17-18,21-24H,6-14,16H2,1-5H3/t18-,21+,22-,23+,24+,25+,26-/m1/s1				kegg	C15119;	;formula	C26H42O
chebi:122514				N-[(5S,6S,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)COC)C)OC)C	InChI=1S/C23H35N3O6/c1-7-21(27)24-17-8-9-18-19(10-17)32-13-16(3)26(22(28)14-30-5)11-15(2)20(31-6)12-25(4)23(18)29/h8-10,15-16,20H,7,11-14H2,1-6H3,(H,24,27)/t15-,16-,20+/m0/s1	C23H35N3O6	449.541	WSQGAZSPVHYFJA-TWOQFEAHSA-N		chebi:24995		lincs	LSM-33957;	;formula	C23H35N3O6
chebi:124086				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C28H40N4O5/c1-19-17-32(20(2)18-33)28(35)24-15-23(31-27(34)22-10-12-30-13-11-22)8-9-25(24)37-21(3)7-5-6-14-36-26(19)16-29-4/h8-13,15,19-21,26,29,33H,5-7,14,16-18H2,1-4H3,(H,31,34)/t19-,20+,21+,26-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CNC	C28H40N4O5	UGHRLCJQQBYBPV-BPUGDSSMSA-N	512.642		chebi:24995		lincs	LSM-35528;	;formula	C28H40N4O5
chebi:86675				lignin cw compound-1023		InChI=1S/C32H32O11/c1-20(33)39-19-30(42-27-9-7-6-8-26(27)37-4)32(41-22(3)35)24-13-16-28(29(18-24)38-5)43-31(36)17-12-23-10-14-25(15-11-23)40-21(2)34/h6-18,30,32H,19H2,1-5H3/b17-12+	MEMCUBUKPDANFA-SFQUDFHCSA-N	CC(=O)OCC(C(C=1C=CC(=C(C1)OC)OC(\\C=C\\C2=CC=C(C=C2)OC(C)=O)=O)OC(C)=O)OC3=CC=CC=C3OC	C32H32O11	592.194461844				formula	C32H32O11
chebi:28638		chebi:24882	chebi:5991		Isobutyronitrile		C4H7N	CC(C)C#N	InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3	69.105	LRDFRRGEGBBSRN-UHFFFAOYSA-N	Isobutyronitrile	isobutyronitrile		chebi:80291		cas	78-82-0;	;kegg	C02420;	;formula	C4H7N
chebi:23757				dihydrophaseic acid		InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13+,14+,15-/m0/s1	C15H22O5	(-)-Dihydrophaseic acid	CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](O)C2)=C\\C(O)=O	XIVFQYWMMJWUCD-VSTJRZLJSA-N	(2Z,4E)-5-[(1R,3S,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid	282.33218		chebi:35681	chebi:35971	chebi:79020	chebi:37407	chebi:26878		beilstein	6770423;	;kegg	C15971;	;hmdb	HMDB38660;	;formula	C15H22O5;	;lipid_maps_instance	LMPR0103050005;	;cas	41756-77-8;	;metacyc	CPD-7726;	;reaxys	6770423;	;pmid	14646201	22664582	19782241
chebi:64793				2,2'-dioxospirilloxanthin		Diketospirilloxanthin	InChI=1S/C42H56O4/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-39(43)41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-40(44)42(9,10)46-12/h13-32H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+	MNKGOUOMGDXWPK-YDDLGYPNSA-N	C42H56O4	COC(C)(C)C(=O)\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C(=O)C(C)(C)OC	2,2'-dioxospirilloxanthin	2,2'-diketospirilloxanthin	(3E,3'E)-1,1'-dimethoxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2,2'-dione	624.89160		chebi:35329		pmid	19136077;	;kegg	C15885;	;formula	C42H56O4;	;lipid_maps_instance	LMPR01070154;	;reaxys	1917842;	;knapsack	C00023064;	;metacyc	CPD-12617
chebi:97782				2-[(1R,3R,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		C29H37N3O5	CGDALBMFLMENHX-BKVGYGFLSA-N	InChI=1S/C29H37N3O5/c1-18(19-8-4-2-5-9-19)30-27(34)16-22-15-24-23-14-21(32-29(35)31-20-10-6-3-7-11-20)12-13-25(23)37-28(24)26(17-33)36-22/h2,4-5,8-9,12-14,18,20,22,24,26,28,33H,3,6-7,10-11,15-17H2,1H3,(H,30,34)(H2,31,32,35)/t18-,22+,24-,26+,28+/m0/s1	507.622	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCCC5				lincs	LSM-9161;	;formula	C29H37N3O5
chebi:128364				N-[[(3R,9R,10R)-16-(benzenesulfonamido)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		InChI=1S/C32H44F3N3O7S/c1-22-19-38(23(2)21-39)31(41)27-18-25(36-46(42,43)26-11-6-5-7-12-26)13-14-28(27)45-24(3)10-8-9-17-44-29(22)20-37(4)30(40)15-16-32(33,34)35/h5-7,11-14,18,22-24,29,36,39H,8-10,15-17,19-21H2,1-4H3/t22-,23-,24-,29+/m1/s1	QYHFPUZBYVVXLB-XTGAJNFRSA-N	671.770	C32H44F3N3O7S	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F		chebi:24995		lincs	LSM-39919;	;formula	C32H44F3N3O7S
chebi:113369				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-2-naphthalenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC4=CC=CC=C4C=C3)N=N2)[C@H](C)CO	InChI=1S/C26H35N5O5S/c1-19-14-31(20(2)17-32)26(33)9-6-12-30-15-23(27-28-30)18-36-25(19)16-29(3)37(34,35)24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13,15,19-20,25,32H,6,9,12,14,16-18H2,1-3H3/t19-,20-,25-/m1/s1	C26H35N5O5S	529.654	QVHCTLOUCAXGOY-UMEGOILYSA-N				lincs	LSM-24780;	;formula	C26H35N5O5S
chebi:39389		chebi:39371	chebi:31693		imiprothrin		Imiprothrin	CC(C)=CC1C(C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C	(2,5-dioxo-3-prop-2-yn-1-ylimidazolidin-1-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	318.36766	VPRAQYXPZIFIOH-UHFFFAOYSA-N	C17H22N2O4	InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3				cas	72963-72-5;	;kegg	D01889;	;formula	318.36766	C17H22N2O4
chebi:81717				Calcium levulinate anhydrous		APKDPOQXVKRLEP-UHFFFAOYSA-L	CC(=O)CCC(=O)[O-][Ca++][O-]C(=O)CCC(C)=O	InChI=1S/2C5H8O3.Ca/c2*1-4(6)2-3-5(7)8;/h2*2-3H2,1H3,(H,7,8);/q;;+2/p-2	C10H14CaO6	270.29300				cas	591-64-0;	;kegg	C18380;	;formula	C10H14CaO6
chebi:529996				cytochalasin D		SDZRWUKZFQQKKV-FJUULPFHSA-N	Lygosporin A	(3S,3aR,4S,6S,7E,10S,12R,13E,15R,15aR)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylene-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate	C30H37NO6	Cytohalasin D	507.61790	Zygosporin A	InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22?,23-,24+,25-,26+,29+,30+/m0/s1	7,18-Dihydroxy-10-phenyl-5,16,18-trimethyl-(11)cytochalas-21-acetoxy-6(12),13,19-trien-17-one	[H][C@]12[C@H](Cc3ccccc3)NC(=O)[C@]11[C@H](OC(C)=O)\\C=C\\[C@@](C)(O)C(=O)[C@@H](C)C\\C=C\\C1[C@H](O)C(=C)[C@H]2C		chebi:74222	chebi:35681	chebi:47622	chebi:3992	chebi:26878		wikipedia	Cytochalasin_D;	;cas	22144-77-0;	;pdbechem	CY9;	;formula	C30H37NO6;	;beilstein	1632828;	;pmid	20010439	22684244	22305779	5800426	22728040	7199049	23615686;	;reaxys	1632828
chebi:8925				ryanodine		Ryanodin	InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1	CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C	(3S,4R,4aR,6S,6aR,7S,8R,8aS,8bR,9S,9aS)-4,6,7,8a,8b,9a-hexahydroxy-7-isopropyl-3,6a,9-trimethyldodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate	Ryania	C25H35NO9	ryanodol, 3-(1H-pyrrole-2-carboxylate)	(3S,4R,4aR,6S,6aR,7S,8R,8aS,8bR,9S,9aS)-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(propan-2-yl)dodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate	493.54674	Ryanodine	JJSYXNQGLHBRRK-SFEDZAPPSA-N		chebi:59780		beilstein	6079034;	;cas	15662-33-6;	;kegg	C19040	C08705;	;knapsack	C00001661;	;formula	C25H35NO9
chebi:102036				LSM-13396		CC1=CC=CC=C1S(=O)(=O)N2[C@@H]3CN4C(=O)C=CC=C4[C@H]2[C@H]([C@@H]3CO)C(=O)NCCOC	C22H27N3O6S	MTAIFDHMXJWVCS-SLWXAUBPSA-N	InChI=1S/C22H27N3O6S/c1-14-6-3-4-8-18(14)32(29,30)25-17-12-24-16(7-5-9-19(24)27)21(25)20(15(17)13-26)22(28)23-10-11-31-2/h3-9,15,17,20-21,26H,10-13H2,1-2H3,(H,23,28)/t15-,17-,20+,21+/m1/s1	461.533		chebi:35358		lincs	LSM-13396;	;formula	C22H27N3O6S
chebi:88294				gallein		PHLYOKFVXIVOJC-UHFFFAOYSA-N	C.I. 45445	3',4',5',6'-tetrahydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one	Alizarin violet	Pyrogallolphthalein	3',4',5',6'-Tetrahydroxyfluoran	364.306	4,5-Dihydroxyfluorescein	C.I. Mordant Violet 25	InChI=1S/C20H12O7/c21-13-7-5-11-17(15(13)23)26-18-12(6-8-14(22)16(18)24)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,21-24H	OC1=CC=C2C3(OC(C4=C3C=CC=C4)=O)C=5C(OC2=C1O)=C(C(=CC5)O)O	C20H12O7	Mordant violet 25	3',4',5',6'-Tetrahydroxyspiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one		chebi:37581		cas	2103-64-2;	;pmid	25941381	25759388	25629163;	;formula	C20H12O7;	;reaxys	58028
chebi:30631				tris(2-aminoethyl)amine		NCCN(CCN)CCN	146.23408	MBYLVOKEDDQJDY-UHFFFAOYSA-N	N,N-bis(2-aminoethyl)ethane-1,2-diamine	N,N-bis(2-aminoethyl)-1,2-ethanediamine	tris(2-aminoethyl)amine	tren	C6H18N4	2,2',2''-triaminotriethylamine	InChI=1S/C6H18N4/c7-1-4-10(5-2-8)6-3-9/h1-9H2				beilstein	1739626;	;cas	4097-89-6;	;gmelin	27074;	;formula	C6H18N4
chebi:105236				N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide		LDJRONFDUNAZBG-UHFFFAOYSA-N	CC1=CC=C(C=C1)N(C(C2=CC=CS2)C(=O)NC3CCCCC3)C(=O)C(F)(F)F	424.482	InChI=1S/C21H23F3N2O2S/c1-14-9-11-16(12-10-14)26(20(28)21(22,23)24)18(17-8-5-13-29-17)19(27)25-15-6-3-2-4-7-15/h5,8-13,15,18H,2-4,6-7H2,1H3,(H,25,27)	C21H23F3N2O2S				lincs	LSM-16599;	;formula	C21H23F3N2O2S
chebi:63739				diadenosyl triphosphate		diadenosyl triphosphates		chebi:64603		
chebi:92518				eicosa-5,8,11,14-tetraenamide		C20H33NO	InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)	303.483	BNBSCAZCQDLUDU-UHFFFAOYSA-N	CCCCCC=CCC=CCC=CCC=CCCCC(=O)N		chebi:29348		lincs	LSM-2648;	;formula	C20H33NO
chebi:101554				4,4,4-trifluoro-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C33H46F3N3O5/c1-23-19-39(24(2)22-40)32(42)28-18-27(37-31(41)15-16-33(34,35)36)13-14-29(28)44-25(3)10-8-9-17-43-30(23)21-38(4)20-26-11-6-5-7-12-26/h5-7,11-14,18,23-25,30,40H,8-10,15-17,19-22H2,1-4H3,(H,37,41)/t23-,24-,25-,30+/m0/s1	OMPYFAIFRLVIFJ-DNHJLFCISA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	621.732	C33H46F3N3O5		chebi:24995		lincs	LSM-12917;	;formula	C33H46F3N3O5
chebi:103698				(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		ULRIVBOCOZEEJW-VRUMLPLGSA-N	InChI=1S/C28H38N4O3/c1-20-9-7-10-24(13-20)17-31(6)18-26-21(2)16-32(22(3)19-33)28(34)25-14-23(11-8-12-30(4)5)15-29-27(25)35-26/h7,9-10,13-15,21-22,26,33H,12,16-19H2,1-6H3/t21-,22+,26-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC=CC(=C3)C)[C@H](C)CO	478.627	C28H38N4O3				lincs	LSM-15042;	;formula	C28H38N4O3
chebi:124462				N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		CNYPWWVGQUPDGP-DMJCMNNJSA-N	InChI=1S/C29H42N6O5/c1-18-15-35(20(3)17-36)28(38)22-12-9-13-23(31-27(37)24-14-19(2)32-34(24)5)26(22)40-25(18)16-33(4)29(39)30-21-10-7-6-8-11-21/h9,12-14,18,20-21,25,36H,6-8,10-11,15-17H2,1-5H3,(H,30,39)(H,31,37)/t18-,20+,25+/m0/s1	554.682	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	C29H42N6O5				lincs	LSM-35904;	;formula	C29H42N6O5
chebi:28442		chebi:760	chebi:19154		15-oxo-prostaglandin F2alpha		InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1	15-Keto-PGF2a	15-Keto-prostaglandin F2alpha	(5Z,13E)-9alpha,11alpha-dihydroxy-15-oxoprosta-5,13-dien-1-oic acid	C20H32O5	15-Keto-prostaglandin F2a	LOLJEILMPWPILA-AMFHKTBMSA-N	352.46508	CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O	15-Ketoprostaglandin F2alpha	15-Keto-PGF2alpha		chebi:36066		kegg	C05960;	;formula	C20H32O5;	;lipid_maps_instance	LMFA03010026;	;cas	35850-13-6;	;reaxys	2951600;	;pmid	11441438	3473753
chebi:108668				N-[[(2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylmethanesulfonamide		427.560	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	GJNVPSGZCJMKRU-YZVOILCLSA-N	InChI=1S/C20H33N3O5S/c1-14-11-23(15(2)13-24)20(25)10-16-9-17(21(3)4)7-8-18(16)28-19(14)12-22(5)29(6,26)27/h7-9,14-15,19,24H,10-13H2,1-6H3/t14-,15-,19+/m0/s1	C20H33N3O5S		chebi:23665		lincs	LSM-20067;	;formula	C20H33N3O5S
chebi:106931				1-cyclohexyl-3-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C30H50N4O5	546.743	InChI=1S/C30H50N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h14-15,17,21-24,28,35H,6-13,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22+,23+,28-/m0/s1	VUABGABXFJSUSX-FPZRTEDSSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-18285;	;formula	C30H50N4O5
chebi:102783				LSM-14129		InChI=1S/C30H33N3O5S/c1-21-17-33(22(2)19-34)30(35)28-14-7-6-13-27(28)26-12-5-4-10-24(26)20-38-29(21)18-32(3)39(36,37)25-11-8-9-23(15-25)16-31/h4-15,21-22,29,34H,17-20H2,1-3H3/t21-,22-,29+/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C#N)[C@H](C)CO	RWOMJVAVZPFCIF-QLVXXPONSA-N	C30H33N3O5S	547.667		chebi:35358		lincs	LSM-14129;	;formula	C30H33N3O5S
chebi:417636				4-\{((R)-2-Carboxy-3-methoxymethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-en-7-ylcarbamoyl)-[(Z)-methoxyimino]-methyl\}-thiazol-2-yl-ammonium				chebi:23066	chebi:33575		
chebi:23243				cineole		cineoles		chebi:37407		formula	
chebi:92615				3-thiophenecarboxylic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		InChI=1S/C21H14N2O3S2/c24-20(16-10-13-27-14-16)25-11-3-4-12-28-21-23-22-19(26-21)18-9-5-7-15-6-1-2-8-17(15)18/h1-2,5-10,13-14H,11-12H2	406.480	C21H14N2O3S2	C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CSC=C4	HXNBDGQJLOLYJM-UHFFFAOYSA-N				lincs	LSM-2767;	;formula	C21H14N2O3S2
chebi:82366				Panfuran S		OCN(CO)c1ncc(\\C=C\\c2ccc(o2)[N+]([O-])=O)nn1	Dihydroxymethylfuratrizine	293.23550	InChI=1S/C11H11N5O5/c17-6-15(7-18)11-12-5-8(13-14-11)1-2-9-3-4-10(21-9)16(19)20/h1-5,17-18H,6-7H2/b2-1+	C11H11N5O5	RQWQIVXLPCFXCO-OWOJBTEDSA-N				cas	794-93-4;	;kegg	C19289	D02518;	;formula	C11H11N5O5
chebi:83083				(3Z)-dodec-3-en-1-yl hydrogen sulfate		(3Z)-dodec-3-en-1-yl hydrogen sulfate	C12H24O4S	InChI=1S/C12H24O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h9-10H,2-8,11-12H2,1H3,(H,13,14,15)/b10-9-	CCCCCCCC\\C=C/CCOS(O)(=O)=O	264.38200	OXZPGZPXSCUIQZ-KTKRTIGZSA-N		chebi:25704	chebi:26819		formula	C12H24O4S
chebi:123196				N-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]carbamic acid phenyl ester		389.448	C1CN(CCN1C2=CC=C(C=C2)NC(=O)OC3=CC=CC=C3)C4=CC=C(C=C4)O	InChI=1S/C23H23N3O3/c27-21-12-10-20(11-13-21)26-16-14-25(15-17-26)19-8-6-18(7-9-19)24-23(28)29-22-4-2-1-3-5-22/h1-13,27H,14-17H2,(H,24,28)	IKRKMYDCUZYKHX-UHFFFAOYSA-N	C23H23N3O3				lincs	LSM-34638;	;formula	C23H23N3O3
chebi:32724				D-tryptophanyl radical cation		D-tryptophan cation radical	C11H12N2O2	HVGYHDAURCWJGF-SECBINFHSA-N	D-tryptophan(.1+)	3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-1-ium-1-yl	N[C@H](CC1=C[NH+]c2ccccc12)C(O)=O	D-tryptophanyl cation radical	D-tryptophan radical cation	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/q+1/t9-/m1/s1	204.22526		chebi:32729		formula	C11H12N2O2
chebi:77099				(2S)-pristanoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2S)-2,6,10,14-tetramethylpentadecanoylsulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}	1043.99300	CC(C)CCCC(C)CCCC(C)CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	XYJPSQPVCBNZHT-DHBXAFLLSA-J	InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-4/t26?,27?,28-,29+,32+,33+,34-,38+/m0/s1	C40H68N7O17P3S	(2S)-pristanoyl-CoA		chebi:68458		formula	C40H68N7O17P3S
chebi:78570				beta-aminoarteether maleate		InChI=1S/C17H29NO5.C2H2O4/c1-10-4-5-13-11(2)14(19-9-8-18)20-15-17(13)12(10)6-7-16(3,21-15)22-23-17;3-1(4)2(5)6/h10-15H,4-9,18H2,1-3H3;(H,3,4)(H,5,6)/t10-,11-,12+,13+,14+,15-,16-,17-;/m1./s1	2-[[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl]oxy]ethanamine ethanedioate (1:1)	2-{[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0(4,13).0(8,13)]hexadec-10-yl]oxy}ethanamine ethanedioate (1:1)	SM934	2-(10beta-dihydroartemisinoxy)ethylamine maleate	417.45070	OC(=O)C(O)=O.C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCN)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	CIKUOKKWYDQNML-QKUGCFMISA-N	C19H31NO9	10-(beta-aminoethoxy)dihydroartemisinin maleate	beta-2'-aminoarteether maleate				reaxys	18530796;	;formula	C19H31NO9;	;pmid	19772931	24009768
chebi:109080				2-(1,3-benzothiazol-2-yl)-3-methyl-2-butenenitrile		CC(=C(C#N)C1=NC2=CC=CC=C2S1)C	InChI=1S/C12H10N2S/c1-8(2)9(7-13)12-14-10-5-3-4-6-11(10)15-12/h3-6H,1-2H3	LFRAFAQWIPZCRG-UHFFFAOYSA-N	C12H10N2S	214.288				lincs	LSM-20478;	;formula	C12H10N2S
chebi:71832				phosphatidylethanolamine O-32:0 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	PE(O-32:0)	PE O-32:0	677.9756	C37H76NO7P	phosphatidylethanolamine(O-32:0)		chebi:68488		formula	C37H76NO7P
chebi:94745				1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one		CC(=CCC1=C(C=C(C(=C1O)C(=O)C=CC2=CC=C(C=C2)O)OC)O)C	ORXQGKIUCDPEAJ-UHFFFAOYSA-N	C21H22O5	354.397	InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3		chebi:23086		lincs	LSM-5844;	;formula	C21H22O5
chebi:125529				N-[3-carbamoyl-5-[diethylamino(oxo)methyl]-4-methyl-2-thiophenyl]carbamic acid methyl ester		C13H19N3O4S	InChI=1S/C13H19N3O4S/c1-5-16(6-2)12(18)9-7(3)8(10(14)17)11(21-9)15-13(19)20-4/h5-6H2,1-4H3,(H2,14,17)(H,15,19)	DVNGBIXMIGNILE-UHFFFAOYSA-N	313.374	CCN(CC)C(=O)C1=C(C(=C(S1)NC(=O)OC)C(=O)N)C				lincs	LSM-37039;	;formula	C13H19N3O4S
chebi:110284				2-[(1S,3R,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		InChI=1S/C27H32ClN3O5/c28-17-7-5-16(6-8-17)14-29-25(33)13-20-12-22-21-11-19(31-27(34)30-18-3-1-2-4-18)9-10-23(21)36-26(22)24(15-32)35-20/h5-11,18,20,22,24,26,32H,1-4,12-15H2,(H,29,33)(H2,30,31,34)/t20-,22-,24+,26+/m1/s1	APWJOJJCKFYHHM-GUAAGHCTSA-N	C27H32ClN3O5	C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	514.014				lincs	LSM-21733;	;formula	C27H32ClN3O5
chebi:86314				cyclo(ENPVVHFFFNIVTPRTP)		CCC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)C(C)O)C(C)O)C(C)C)C(C)C	1995.28520	cyclo(-Arg-Thr-Pro-Glu-Asp-Pro-Val-Val-His-Phe-Phe-Phe-Asp-Ile-Val-Thr-Pro-)	C96H139N25O22	InChI=1S/C96H139N25O22/c1-11-52(8)76-92(140)115-75(51(6)7)91(139)118-78(54(10)123)95(143)121-40-23-32-67(121)86(134)105-59(31-21-37-103-96(100)101)80(128)117-77(53(9)122)94(142)120-39-24-33-68(120)87(135)106-60(35-36-70(97)124)79(127)112-66(46-72(99)126)93(141)119-38-22-34-69(119)88(136)113-74(50(4)5)90(138)114-73(49(2)3)89(137)111-64(44-58-47-102-48-104-58)84(132)109-62(42-56-27-17-13-18-28-56)82(130)107-61(41-55-25-15-12-16-26-55)81(129)108-63(43-57-29-19-14-20-30-57)83(131)110-65(45-71(98)125)85(133)116-76/h12-20,25-30,47-54,59-69,73-78,122-123H,11,21-24,31-46H2,1-10H3,(H2,97,124)(H2,98,125)(H2,99,126)(H,102,104)(H,105,134)(H,106,135)(H,107,130)(H,108,129)(H,109,132)(H,110,131)(H,111,137)(H,112,127)(H,113,136)(H,114,138)(H,115,140)(H,116,133)(H,117,128)(H,118,139)(H4,100,101,103)/t52?,53?,54?,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,73-,74-,75-,76-,77-,78-/m0/s1	cyclo(L-arginyl-L-threonyl-L-prolyl-L-glutaminyl-L-asparaginyl-L-prolyl-L-valyl-L-valyl-L-histidyl-L-phenylalanyl-L-phenylalanyl-L-phenylalanyl-L-asparaginyl-L-isoleucyl-L-valyl-L-threonyl-L-prolyl)	cyclo(83-89)MBP83-99(F(91))	GIXVDDGYFSMRTF-MACYSQAKSA-N		chebi:24613		pmid	26082772;	;formula	C96H139N25O22
chebi:102981				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		454.516	C25H30N2O6	ALLGXHRZPBERLG-WTCIDABWSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)COC	InChI=1S/C25H30N2O6/c1-15(16-6-4-3-5-7-16)26-23(29)12-18-11-20-19-10-17(27-24(30)14-31-2)8-9-21(19)33-25(20)22(13-28)32-18/h3-10,15,18,20,22,25,28H,11-14H2,1-2H3,(H,26,29)(H,27,30)/t15-,18-,20-,22+,25+/m0/s1				lincs	LSM-14327;	;formula	C25H30N2O6
chebi:76992				2-hydroxyarachidic acid		328.52980	InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(22)23/h19,21H,2-18H2,1H3,(H,22,23)	CCCCCCCCCCCCCCCCCCC(O)C(O)=O	2-hydroxyeicosanoic acid	alpha-hydroxyarachidic acid	2-hydroxyicosanoic acid	alpha-hydroxyicosanoic acid	C20H40O3	alpha-hydroxyeicosanoic acid	CPLYLXYEVLGWFJ-UHFFFAOYSA-N		chebi:15904	chebi:10283		reaxys	1795515;	;formula	C20H40O3;	;lipid_maps_instance	LMFA01050073
chebi:119555				2-(dimethylamino)-N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		C24H34N4O5S	InChI=1S/C24H34N4O5S/c1-17-13-28(18(2)16-29)34(31,32)23-7-6-20(19-8-10-25-11-9-19)12-21(23)33-22(17)14-27(5)24(30)15-26(3)4/h6-12,17-18,22,29H,13-16H2,1-5H3/t17-,18-,22-/m1/s1	NALQGZGZTMNLHT-JBYIUTFZSA-N	490.618	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO				lincs	LSM-31002;	;formula	C24H34N4O5S
chebi:15354		chebi:13985	chebi:23212	chebi:41524	chebi:3665		choline		Bilineurine	C[N+](C)(C)CCO	OEYIOHPDSNJKLS-UHFFFAOYSA-N	2-hydroxy-N,N,N-trimethylethanaminium	trimethylethanolamine	CHOLINE ION	InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1	104.17080	C5H14NO	N,N,N-trimethylethanol-ammonium	Choline	choline	N-trimethylethanolamine		chebi:23217		wikipedia	Choline;	;pdbechem	CHT;	;kegg	C00114	D07690;	;formula	C5H14NO;	;beilstein	1736748;	;metacyc	CHOLINE;	;ymdb	YMDB00227;	;pmid	17283071	17087106	16210714	20446114	9517478	14972364	23637565	18204095	22770225	22961562	7590654	23733158	19246089	18786520	23616508	18786517	23095202	6420466	12826235	18230680	10930630	12946691	17344490	20038853;	;cas	62-49-7;	;hmdb	HMDB00097;	;knapsack	C00007298;	;gmelin	324597;	;ecmdb	ECMDB00097;	;drugbank	DB00122;	;reaxys	1736748
chebi:115584				4-[2-[[1-(4-chlorophenyl)-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl]thio]-1-oxoethyl]-1-piperazinecarboxylic acid ethyl ester		CSGLLFIDWWVDOV-UHFFFAOYSA-N	C20H21ClN6O4S	CCOC(=O)N1CCN(CC1)C(=O)CSC2=NC(=O)C3=CNN(C3=N2)C4=CC=C(C=C4)Cl	InChI=1S/C20H21ClN6O4S/c1-2-31-20(30)26-9-7-25(8-10-26)16(28)12-32-19-23-17-15(18(29)24-19)11-22-27(17)14-5-3-13(21)4-6-14/h3-6,11,22H,2,7-10,12H2,1H3	476.938				lincs	LSM-27041;	;formula	C20H21ClN6O4S
chebi:71858				phosphatidylethanolamine O-38:5 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	phosphatidylethanolamine(O-38:5)	PE(O-38:5)	PE O-38:5	C43H78NO7P	752.0557		chebi:68488		formula	C43H78NO7P
chebi:77228				(6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoate		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC([O-])=O	InChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-23H2,1H3,(H,25,26)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18-	(6Z,9Z,12Z,15Z,18Z)-tetracosa-6,9,12,15,18-pentaenoate	C24H37O2	all-cis-tetracosa-6,9,12,15,18-pentaenoate	(6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoate	VENRYLMOFDSSDJ-WMPRHZDHSA-M	357.54990	C24:5(omega-6)(1-)		chebi:76567	chebi:78052	chebi:58950		formula	C24H37O2
chebi:45312				beta-L-lyxofuranosylamine		C5H11NO4	N[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	beta-L-lyxofuranosylamine	149.14518	UUSMORJRYZFLSS-RSJOWCBRSA-N	InChI=1S/C5H11NO4/c6-5-4(9)3(8)2(1-7)10-5/h2-5,7-9H,1,6H2/t2-,3+,4+,5-/m0/s1				formula	C5H11NO4
chebi:108367				6-amino-1,3-dimethyl-5-[(3-methyl-1-phenyl-5-thieno[2,3-c]pyrazolyl)-oxomethyl]pyrimidine-2,4-dione		C19H17N5O3S	CC1=NN(C2=C1C=C(S2)C(=O)C3=C(N(C(=O)N(C3=O)C)C)N)C4=CC=CC=C4	ZFWWKLJAMKVFFR-UHFFFAOYSA-N	395.437	InChI=1S/C19H17N5O3S/c1-10-12-9-13(28-18(12)24(21-10)11-7-5-4-6-8-11)15(25)14-16(20)22(2)19(27)23(3)17(14)26/h4-9H,20H2,1-3H3				lincs	LSM-19743;	;formula	C19H17N5O3S
chebi:107382				3-[[4-phenyl-5-(propylthio)-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one		C19H18N4OS2	WTGJIGYDGCMYAE-UHFFFAOYSA-N	382.505	InChI=1S/C19H18N4OS2/c1-2-12-25-18-21-20-17(23(18)14-8-4-3-5-9-14)13-22-15-10-6-7-11-16(15)26-19(22)24/h3-11H,2,12-13H2,1H3	CCCSC1=NN=C(N1C2=CC=CC=C2)CN3C4=CC=CC=C4SC3=O				lincs	LSM-18736;	;formula	C19H18N4OS2
chebi:101070				2-[(2R,4aS,12aS)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		InChI=1S/C31H32FN3O6S/c1-35-26-12-11-23(17-30(36)33-22-14-19-6-2-3-7-20(19)15-22)41-28(26)18-40-27-13-10-21(16-24(27)31(35)37)34-42(38,39)29-9-5-4-8-25(29)32/h2-10,13,16,22-23,26,28,34H,11-12,14-15,17-18H2,1H3,(H,33,36)/t23-,26+,28-/m1/s1	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4F)CC(=O)NC5CC6=CC=CC=C6C5	C31H32FN3O6S	593.668	WCNQFBRPFNRKRV-RXWNPYQGSA-N		chebi:35358		lincs	LSM-12442;	;formula	C31H32FN3O6S
chebi:131260				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide		C24H33N3O5S	InChI=1S/C24H33N3O5S/c1-16-8-6-7-9-23(16)33(29,30)26-19-10-11-21-20(12-19)24(28)27(4)14-22(31-5)17(2)13-25-18(3)15-32-21/h6-12,17-18,22,25-26H,13-15H2,1-5H3/t17-,18-,22-/m1/s1	475.603	ZDHXOKWVDFHFNO-JBYIUTFZSA-N	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-21997;	;formula	C24H33N3O5S
chebi:37476				(1R,2S)-1,2-dihydrophenanthrene-1,2-diol		FZOALBNXOKAOEW-UONOGXRCSA-N	(1R,2S)-1,2-dihydrophenanthrene-1,2-diol	C14H12O2	O[C@H]1C=Cc2c(ccc3ccccc23)[C@H]1O	InChI=1S/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14+/m0/s1	212.24388		chebi:37474		formula	C14H12O2
chebi:79438				17beta-Hydroxy-4-oxa-5alpha-androstan-3-one acetate		CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4OC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	C20H30O4	RTUBLLIENXGPSS-SHUFMVBLSA-N	InChI=1S/C20H30O4/c1-12(21)23-16-7-5-14-13-4-6-17-20(3,11-9-18(22)24-17)15(13)8-10-19(14,16)2/h13-17H,4-11H2,1-3H3/t13-,14-,15-,16-,17+,19-,20+/m0/s1	334.44980		chebi:26766		kegg	C14913;	;formula	C20H30O4
chebi:18321		chebi:26695	chebi:11200	chebi:10645		1-(sn-glycero-3-phospho)-1D-myo-inositol		3-Phosphoglyceroinositol	1-(sn-glycero-3-Phospho)-1D-myo-inositol	BMVUIWJCUQSHLZ-UJGXJMNGSA-N	1D-myo-inositol 1-[(2R)-2,3-dihydroxypropyl hydrogen phosphate]	GroPIns	InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/t3-,4-,5-,6+,7-,8-,9-/m1/s1	sn-glycero-3-Phospho-1-inositol	C9H19O11P	1-(sn-glycero-3-phospho)-1D-myo-inositol	OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	334.21430	Glyerophosphoinositol				kegg	C01225;	;hmdb	HMDB11649;	;metacyc	CPD-541;	;formula	C9H19O11P;	;reaxys	3219210
chebi:88304				(R)-lorglumide sodium		sodium 4-{[(2R)-4-carboxylato-1-(dipentylamino)-1-oxobutan-2-yl]carbamoyl}-1,2-dichlorobenzene	C22H32Cl2N2NaO4	JCNPYMDDOUQTBK-FSRHSHDFSA-N	482.397	ClC1=C(C=C(C(=O)N[C@H](CCC(=O)O)C(N(CCCCC)CCCCC)=O)C=C1)Cl.[Na+]	InChI=1S/C22H32Cl2N2O4.Na/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16;/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28);/q;+1/t19-;/m1./s1				formula	C22H32Cl2N2NaO4
chebi:108278				1-(4-bromophenyl)-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione		CN1C(C2(CC3=C1C=CC(=C3)[N+](=O)[O-])C(=O)NC(=O)N(C2=O)C4=CC=C(C=C4)Br)C5=CC=CC=C5	C25H19BrN4O5	OWZAHLFMWUAULW-UHFFFAOYSA-N	535.347	InChI=1S/C25H19BrN4O5/c1-28-20-12-11-19(30(34)35)13-16(20)14-25(21(28)15-5-3-2-4-6-15)22(31)27-24(33)29(23(25)32)18-9-7-17(26)8-10-18/h2-13,21H,14H2,1H3,(H,27,31,33)				lincs	LSM-19655;	;formula	C25H19BrN4O5
chebi:114511				2-(ethylthio)-5-(phenylmethylene)-1H-imidazol-4-one		C12H12N2OS	CCSC1=NC(=O)C(=CC2=CC=CC=C2)N1	NOBLHNZMOKWDBT-UHFFFAOYSA-N	232.303	InChI=1S/C12H12N2OS/c1-2-16-12-13-10(11(15)14-12)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,14,15)				lincs	LSM-25972;	;formula	C12H12N2OS
chebi:77295				1-(Z)-alk-1-enyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-O-(1Z)-alkenyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-phosphatidylethanolamine zwitterion	1-O-(1Z)-alkenyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphoethanolamine	C27H45NO7PR	1-O-(1Z)-alkenyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphoethanolamine zwitterion	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](CO\\C=C/[*])COP([O-])(=O)OCC[NH3+]		chebi:75155		formula	C27H45NO7PR
chebi:109626				2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid [2-(4-methoxyphenyl)-2-oxoethyl] ester		COC1=CC=C(C=C1)C(=O)COC(=O)C2=CC=CC=C2NS(=O)(=O)C3=CC(=C(C=C3)O)[N+](=O)[O-]	InChI=1S/C22H18N2O9S/c1-32-15-8-6-14(7-9-15)21(26)13-33-22(27)17-4-2-3-5-18(17)23-34(30,31)16-10-11-20(25)19(12-16)24(28)29/h2-12,23,25H,13H2,1H3	486.453	PWAJCFGQHHRUJH-UHFFFAOYSA-N	C22H18N2O9S		chebi:76224		lincs	LSM-21054;	;formula	C22H18N2O9S
chebi:105951				N'-[(3-nitro-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-4-pyridinecarbohydrazide		IKCKBMZMBDBCBS-UHFFFAOYSA-N	C1=CC(=O)C(=CC1=CNNC(=O)C2=CC=NC=C2)[N+](=O)[O-]	InChI=1S/C13H10N4O4/c18-12-2-1-9(7-11(12)17(20)21)8-15-16-13(19)10-3-5-14-6-4-10/h1-8,15H,(H,16,19)	286.243	C13H10N4O4		chebi:26420	chebi:33859		lincs	LSM-17312;	;formula	C13H10N4O4
chebi:47842				acetonitrile sulfide		73.11796	acetonitrile sulfide	ethylidyneazane sulfide	InChI=1S/C2H3NS/c1-2-3-4/h1H3	CC#N=S	C2H3NS	(ethylidyneazaniumyl)sulfanide	FJCAOLMXSYNCIW-UHFFFAOYSA-N	CH3-C#NS				beilstein	4949553;	;formula	C2H3NS
chebi:97807				(2S,3S,3aR,9bR)-N-benzyl-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-6-oxo-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C28H27N5O4	497.546	C1[C@H]2[C@@H]([C@H](N([C@H]2C3=CC=C(C(=O)N31)C4=CN=CC=C4)CC5=COC=N5)C(=O)NCC6=CC=CC=C6)CO	InChI=1S/C28H27N5O4/c34-15-23-22-14-32-24(9-8-21(28(32)36)19-7-4-10-29-12-19)25(22)33(13-20-16-37-17-31-20)26(23)27(35)30-11-18-5-2-1-3-6-18/h1-10,12,16-17,22-23,25-26,34H,11,13-15H2,(H,30,35)/t22-,23-,25+,26-/m0/s1	FQHAKQIPMBJGGK-LJCOXQHRSA-N				lincs	LSM-9186;	;formula	C28H27N5O4
chebi:64904				4,10-dihydroxyperylene-3,9-dione		4,10-dihydroxyperylene-3,9-dione	316.30690	C20H12O4	Oc1ccc2=C3C=CC(=O)C4=C(O)C=CC(C34)C3=c2c1C(=O)C=C3	NDZUMKRLIPIEQP-UHFFFAOYSA-N	InChI=1S/C20H12O4/c21-13-5-1-9-10-2-6-15(23)20-16(24)8-4-12(18(10)20)11-3-7-14(22)19(13)17(9)11/h1-9,17,21,24H	quinone-6	Quinone 6		chebi:46640		cas	10190-97-3;	;formula	C20H12O4
chebi:102381				4-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-pyrimidinylmethylamino)ethyl]-3-oxanyl]benzamide		C20H23FN4O4	KXCVLZMSFBFHGZ-KSZLIROESA-N	InChI=1S/C20H23FN4O4/c21-14-3-1-13(2-4-14)20(28)25-17-6-5-16(29-18(17)11-26)9-19(27)23-10-15-7-8-22-12-24-15/h1-4,7-8,12,16-18,26H,5-6,9-11H2,(H,23,27)(H,25,28)/t16-,17+,18-/m0/s1	C1C[C@H]([C@@H](O[C@@H]1CC(=O)NCC2=NC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F	402.420				lincs	LSM-13732;	;formula	C20H23FN4O4
chebi:16867		chebi:13005	chebi:44071	chebi:4215	chebi:21065		D-methionine		(2R)-2-amino-4-(methylsulfanyl)butanoic acid	CSCC[C@@H](N)C(O)=O	D-METHIONINE	(R)-2-amino-4-(methylthio)butanoic acid	D-Methionin	(R)-methionine	D-2-Amino-4-(methylthio)butyric acid	149.21238	C5H11NO2S	FFEARJCKVFRZRR-SCSAIBSYSA-N	MED	D-Methionine	D-methionine	InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1		chebi:16811	chebi:16733		pdbechem	MED;	;kegg	C00855;	;formula	C5H11NO2S;	;beilstein	1722293;	;metacyc	CPD-218;	;ecmdb	ECMDB21203;	;reaxys	1722293;	;cas	348-67-4;	;ymdb	YMDB00816;	;gmelin	26934;	;drugbank	DB02893;	;pmid	21750343	20872028	20431016	15375647	21480759	21924333	22304623	22192214	318639
chebi:83181				beta-D-glucosyl-(1<->1')-N-acyl-(4E,6E)-tetradecasphingadienine		CCCCCCC\\C=C\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	C21H36NO8R	GlcCer(d14:2(4E,6E))		chebi:83264		pmid	23260625;	;formula	C21H36NO8R
chebi:117278				N-[(1S,3R,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C26H28F2N2O5	UWAUWNPQHFTMFN-JJYQKYQYSA-N	InChI=1S/C26H28F2N2O5/c27-16-3-5-21(28)15(8-16)12-29-24(32)11-18-10-20-19-9-17(30-25(33)7-14-1-2-14)4-6-22(19)35-26(20)23(13-31)34-18/h3-6,8-9,14,18,20,23,26,31H,1-2,7,10-13H2,(H,29,32)(H,30,33)/t18-,20+,23+,26-/m1/s1	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=C(C=CC(=C5)F)F	486.509				lincs	LSM-28727;	;formula	C26H28F2N2O5
chebi:75277				N-phthaloyl-L-glutamic acid		FEFFSKLJNYRHQN-VIFPVBQESA-N	C13H11NO6	OC(=O)CC[C@H](N1C(=O)c2ccccc2C1=O)C(O)=O	L-2-Phthalimidoglutaric acid	Phthaloyl-L-glutamic acid	(2S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid	InChI=1S/C13H11NO6/c15-10(16)6-5-9(13(19)20)14-11(17)7-3-1-2-4-8(7)12(14)18/h1-4,9H,5-6H2,(H,15,16)(H,19,20)/t9-/m0/s1	277.22950	N-Phthalyl-L-glutamic acid		chebi:82851		cas	340-90-9;	;patent	WO2005028436;	;reaxys	90136;	;formula	C13H11NO6;	;metacyc	CPD-3662
chebi:28960		chebi:10710	chebi:27052		trans-3-chloroprop-2-en-1-ol		(2E)-3-chloroprop-2-en-1-ol	trans-3-Chloroallyl alcohol	HJGHXDNIPAWLLE-OWOJBTEDSA-N	trans-3-chloroallyl alcohol	C3H5ClO	OC\\C=C\\Cl	92.52390	(E)-3-chloro-2-propen-1-ol	(E)-3-chloroallyl alcohol	InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1+	trans-3-Chloro-2-propene-1-ol		chebi:23120		cas	4643-06-5;	;beilstein	1719555;	;kegg	C06611;	;formula	C3H5ClO;	;um-bbd_compid	c0613
chebi:125045				LSM-36507		CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)C(=O)NC4=CC=C(C=C4)C(F)(F)F	401.426	C22H22F3N3O	OLWBUYWDQCJCAM-YOFSQIOKSA-N	InChI=1S/C22H22F3N3O/c1-2-3-14-4-6-15(7-5-14)20-18-12-28(13-19(20)27-18)21(29)26-17-10-8-16(9-11-17)22(23,24)25/h2-11,18-20,27H,12-13H2,1H3,(H,26,29)/t18-,19+,20?				lincs	LSM-36507;	;formula	C22H22F3N3O
chebi:104529				N-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	WREZSNUYDZQHHD-KYTVRQNUSA-N	479.612	C28H37N3O4	InChI=1S/C28H37N3O4/c1-19-15-31(16-21-10-11-21)20(2)18-35-25-13-12-23(29-27(32)22-8-6-5-7-9-22)14-24(25)28(33)30(3)17-26(19)34-4/h5-9,12-14,19-21,26H,10-11,15-18H2,1-4H3,(H,29,32)/t19-,20-,26+/m1/s1		chebi:24995		lincs	LSM-15893;	;formula	C28H37N3O4
chebi:97287				1-[(2R,3R,6R)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-chlorophenyl)urea		QIJBHKKZJCMHEO-ZLNRFVROSA-N	C1C[C@H]([C@@H](O[C@H]1CCN2C=C(N=N2)CC3=CC=CC=C3)CO)NC(=O)NC4=CC(=CC=C4)Cl	InChI=1S/C24H28ClN5O3/c25-18-7-4-8-19(14-18)26-24(32)27-22-10-9-21(33-23(22)16-31)11-12-30-15-20(28-29-30)13-17-5-2-1-3-6-17/h1-8,14-15,21-23,31H,9-13,16H2,(H2,26,27,32)/t21-,22-,23+/m1/s1	469.965	C24H28ClN5O3				lincs	LSM-8666;	;formula	C24H28ClN5O3
chebi:7429				NDP-N-methyl-L-glucosamine		NDP-N-methyl-L-glucosamine	C12H24NO14P2R	CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O	468.265				kegg	C06592;	;formula	C12H24NO14P2R
chebi:110276				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=C4OC	IYABYMCTXJKIHR-UALZOGQESA-N	470.516	InChI=1S/C25H30N2O7/c1-31-14-24(30)27-16-7-8-21-18(9-16)19-10-17(33-22(13-28)25(19)34-21)11-23(29)26-12-15-5-3-4-6-20(15)32-2/h3-9,17,19,22,25,28H,10-14H2,1-2H3,(H,26,29)(H,27,30)/t17-,19-,22+,25+/m1/s1	C25H30N2O7				lincs	LSM-21725;	;formula	C25H30N2O7
chebi:44887				(S)-1,2-distearoylphosphatidylethanolaminium		(7S)-4-hydroxy-7-(octadecanoyloxy)-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide	C41H83NO8P	749.07342	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC	LVNGJLRDBYCPGB-KDXMTYKHSA-O	PHOSPHATIDYLETHANOLAMINE	InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/p+1/t39-/m0/s1		chebi:47769		pdbechem	PEE;	;formula	C41H83NO8P
chebi:64438				3-diazoniobenzoate		meta-azobenzoate	3-carboxybenzenediazonium, inner salt	[O-]C(=O)c1cccc(c1)[N+]#N	JGDVEGYTXVVWGW-UHFFFAOYSA-N	m-diazoniobenzoate	C7H4N2O2	148.11890	m-azobenzoate	3-diazoniobenzoate	m-carboxybenzenediazonium, inner salt	InChI=1S/C7H4N2O2/c8-9-6-3-1-2-5(4-6)7(10)11/h1-4H	1-benzenediazonium-3-carboxylate	phenyldiazonium-3-carboxylate	m-benzenediazonium carboxylate				pmid	13912955;	;formula	C7H4N2O2;	;reaxys	3666719
chebi:126703				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		AGTOXIQHWXFKCO-KERYWQKISA-N	C31H38N4O5	InChI=1S/C31H38N4O5/c1-21-17-35(22(2)20-36)30(37)16-25-15-26(33-31(38)24-11-13-32-14-12-24)7-10-28(25)40-29(21)19-34(3)18-23-5-8-27(39-4)9-6-23/h5-15,21-22,29,36H,16-20H2,1-4H3,(H,33,38)/t21-,22+,29-/m0/s1	546.658	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO		chebi:25529		lincs	LSM-38266;	;formula	C31H38N4O5
chebi:29145				2,6-diamino-5-formamido-4-hydroxypyrimidine		N-(2,6-diamino-4-oxo-4,5-dihydropyrimidin-5-yl)formamide	[H]N([H])C1=NC(=O)C([H])(N([H])C([H])=O)C(=N1)N([H])[H]	2,6-Diamino-4-hydroxy-5-formamidopyrimidine	2,6-Diamino-4-oxo-5-formamidopyrimidine	GIMRVVLNBSNCLO-UHFFFAOYSA-N	169.14158	C5H7N5O2	InChI=1S/C5H7N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1-2H,(H,8,11)(H4,6,7,9,10,12)		chebi:38339		cas	133310-38-0;	;formula	C5H7N5O2
chebi:52111				DND-192 dye		ADZLKYIUIDQSBV-UHFFFAOYSA-N	anthracene-9,10-diylbis(N,N-dimethylmethanamine)	292.41800	InChI=1S/C20H24N2/c1-21(2)13-19-15-9-5-7-11-17(15)20(14-22(3)4)18-12-8-6-10-16(18)19/h5-12H,13-14H2,1-4H3	C20H24N2	LysoSensor Blue DND-192	CN(C)Cc1c2ccccc2c(CN(C)C)c2ccccc12				beilstein	8215847;	;formula	C20H24N2
chebi:124900				4-[[[(2S,3R)-9-[[cyclohexyl(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid		565.702	HSFKBSVDQSMDKQ-IEOSBIPESA-N	InChI=1S/C32H43N3O6/c1-21-17-35(22(2)20-36)30(37)16-26-15-27(33-31(38)24-7-5-4-6-8-24)13-14-28(26)41-29(21)19-34(3)18-23-9-11-25(12-10-23)32(39)40/h9-15,21-22,24,29,36H,4-8,16-20H2,1-3H3,(H,33,38)(H,39,40)/t21-,22-,29-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	C32H43N3O6		chebi:22723		lincs	LSM-36342;	;formula	C32H43N3O6
chebi:28092		chebi:24192	chebi:10564		gamma-glutamyl-beta-aminopropiononitrile		gamma-Glutamyl-beta-aminopropiononitrile	N-(2-cyanoethyl)-L-glutamine	199.20710	C8H13N3O3	InChI=1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1	gamma-Glutamyl-3-aminopropiononitrile	N[C@@H](CCC(=O)NCCC#N)C(O)=O	VQPVVWAFTIFKDD-LURJTMIESA-N		chebi:83822	chebi:80291	chebi:37622		kegg	C06114;	;reaxys	1727448;	;formula	C8H13N3O3
chebi:130182				N-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC5=C(C=C4)OCO5	C37H53N3O7	VMFBELCAXNXFGD-JALBGMRZSA-N	651.834	InChI=1S/C37H53N3O7/c1-25-20-40(26(2)23-41)37(43)31-19-30(38-36(42)29-11-6-5-7-12-29)14-16-32(31)47-27(3)10-8-9-17-44-35(25)22-39(4)21-28-13-15-33-34(18-28)46-24-45-33/h13-16,18-19,25-27,29,35,41H,5-12,17,20-24H2,1-4H3,(H,38,42)/t25-,26-,27+,35+/m0/s1		chebi:24995		lincs	LSM-41731;	;formula	C37H53N3O7
chebi:82258				Crimidine		InChI=1S/C7H10ClN3/c1-5-4-6(11(2)3)10-7(8)9-5/h4H,1-3H3	171.62700	C7H10ClN3	HJIUPFPIEBPYIE-UHFFFAOYSA-N	CN(C)c1cc(C)nc(Cl)n1				cas	535-89-7;	;kegg	C19138;	;formula	C7H10ClN3
chebi:132724				sphingomyelin 33:0		SM 33:0	O(CC[N+](C)(C)C)P(OC[C@@H]([C@@H](*)O)NC(*)=O)(=O)[O-]	SM(33:0)	sphingomyelin(33:0)	C38H79N2O6P	282.231		chebi:64583		formula	C38H79N2O6P
chebi:91995				N-(1-hydroxybutan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide		CCC(CO)NC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C	C21H27N3O2	353.459	KPJZHOPZRAFDTN-UHFFFAOYSA-N	InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)				lincs	LSM-1964;	;formula	C21H27N3O2
chebi:112314				[(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-[4-(phenylmethyl)-1-piperazinyl]methanone		577.509	VXJGPQPIHWCJNM-OFSOJUDTSA-N	C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=C[C@H](C[C@H](O3)OCC4=CC=C(C=C4)CO)C5=CC=C(C=C5)Br	C31H33BrN2O4	InChI=1S/C31H33BrN2O4/c32-28-12-10-26(11-13-28)27-18-29(38-30(19-27)37-22-25-8-6-24(21-35)7-9-25)31(36)34-16-14-33(15-17-34)20-23-4-2-1-3-5-23/h1-13,18,27,30,35H,14-17,19-22H2/t27-,30+/m1/s1				lincs	LSM-23726;	;formula	C31H33BrN2O4
chebi:64257				tunicamycin C2		InChI=1S/C39H64N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(47)41-28-32(52)29(49)23(56-38(28)59-37-27(40-21(2)45)31(51)30(50)24(20-44)57-37)19-22(46)35-33(53)34(54)36(58-35)43-18-17-26(48)42-39(43)55/h15-18,22-24,27-38,44,46,49-54H,3-14,19-20H2,1-2H3,(H,40,45)(H,41,47)(H,42,48,55)/b16-15+/t22-,23-,24-,27-,28-,29+,30-,31-,32-,33+,34-,35-,36-,37-,38+/m1/s1	(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(hexadec-2-enamido)-beta-D-galactopyranos-6-yl]uridine	(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]hexadec-2-enamide	C39H64N4O16	[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	NKDRZEIENXWUCE-VDIUWDQWSA-N	844.94270		chebi:33838		pmid	7061468;	;formula	C39H64N4O16
chebi:13197				ribonucleoside 3'-monophosphate(2-)		C5H8O7PR	a 3'-ribonucleotide	C[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O	226.12110		chebi:63165		formula	C5H8O7PR
chebi:133549				N-acetyl-L-threoninate		(2S,3R)-2-acetamido-3-hydroxybutanoate	160.148	C6H10NO4	InChI=1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/p-1/t3-,5+/m1/s1	O=C([O-])[C@@H](NC(=O)C)[C@H](O)C	PEDXUVCGOLSNLQ-WUJLRWPWSA-M	N-acetylthreoninate		chebi:59874	chebi:35757		formula	C6H10NO4
chebi:90591				N-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-L-phenylalanine		N-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-L-phenylalanine	527.321	C([C@H](CC1=CC=C(C=C1)C=2C(N(C(=CC2C(F)(F)F)C)C)=O)NC(=O)C=3C(=CC=CC3Cl)Cl)(O)=O	RO 0505376	C24H19Cl2F3N2O4	InChI=1S/C24H19Cl2F3N2O4/c1-12-10-15(24(27,28)29)19(22(33)31(12)2)14-8-6-13(7-9-14)11-18(23(34)35)30-21(32)20-16(25)4-3-5-17(20)26/h3-10,18H,11H2,1-2H3,(H,30,32)(H,34,35)/t18-/m0/s1	IBAZQIKVHCLTHH-SFHVURJKSA-N	RO0505376		chebi:21644		pdbechem	0DU;	;reaxys	14030707;	;formula	C24H19Cl2F3N2O4;	;pmid	22232704
chebi:50254				D-allofuranose		AVVWPBAENSWJCB-CBPJZXOFSA-N	D-allofuranose	InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1	180.15588	C6H12O6	[H][C@@]1(OC(O)[C@H](O)[C@@H]1O)[C@H](O)CO		chebi:50253		beilstein	6053438;	;formula	C6H12O6
chebi:118208				1-(3,5-dichlorophenyl)-3-[(2S,3S,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		CCS(=O)(=O)NCC[C@@H]1CC[C@@H]([C@H](O1)CO)NC(=O)NC2=CC(=CC(=C2)Cl)Cl	454.370	SSRDXPKUDSQVJV-HRCADAONSA-N	InChI=1S/C17H25Cl2N3O5S/c1-2-28(25,26)20-6-5-14-3-4-15(16(10-23)27-14)22-17(24)21-13-8-11(18)7-12(19)9-13/h7-9,14-16,20,23H,2-6,10H2,1H3,(H2,21,22,24)/t14-,15-,16+/m0/s1	C17H25Cl2N3O5S				lincs	LSM-29657;	;formula	C17H25Cl2N3O5S
chebi:95311				4-chloro-1-methyl-3-nitro-2-quinolinone		KPDOVJBEKCRATD-UHFFFAOYSA-N	CN1C2=CC=CC=C2C(=C(C1=O)[N+](=O)[O-])Cl	InChI=1S/C10H7ClN2O3/c1-12-7-5-3-2-4-6(7)8(11)9(10(12)14)13(15)16/h2-5H,1H3	238.628	C10H7ClN2O3				lincs	LSM-6665;	;formula	C10H7ClN2O3
chebi:26036				phosphatidylinositol monophosphate		phosphatidylinositol monophosphates		chebi:28765		formula	
chebi:67512				19(E)-11-Methoxy-9,18-didemethoxygardneramine		InChI=1S/C22H26N2O4/c1-5-11-9-24-15-8-22-14-7-16(25-2)19(26-3)20(27-4)18(14)23-21(22)28-10-13(15)12(11)6-17(22)24/h5,7,12-13,15,17H,6,8-10H2,1-4H3/b11-5-/t12-,13-,15-,17-,22+/m0/s1	[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\\C1=C\\C)=Nc1c(OC)c(OC)c(OC)cc41	C22H26N2O4	382.45280	KQEBWWUZXARNSU-GQGWNBIDSA-N				pmid	21425787;	;formula	C22H26N2O4
chebi:121707				5-[[2-[2-[[cyclohexyl(oxo)methyl]amino]-1-oxoethoxy]-1-oxoethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid diethyl ester		482.549	InChI=1S/C22H30N2O8S/c1-4-30-21(28)17-13(3)18(22(29)31-5-2)33-20(17)24-15(25)12-32-16(26)11-23-19(27)14-9-7-6-8-10-14/h14H,4-12H2,1-3H3,(H,23,27)(H,24,25)	NFLAMWCWTZFAFU-UHFFFAOYSA-N	C22H30N2O8S	CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)COC(=O)CNC(=O)C2CCCCC2		chebi:23643		lincs	LSM-33150;	;formula	C22H30N2O8S
chebi:128955				[(1R)-7-methoxy-1'-(4-oxanylmethyl)-2-(pyridin-4-ylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		C27H34N4O3	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)CC5CCOCC5)CC6=CC=NC=C6)CO	InChI=1S/C27H34N4O3/c1-33-21-2-3-22-23(12-21)29-26-24(15-32)31(14-19-4-8-28-9-5-19)18-27(25(22)26)16-30(17-27)13-20-6-10-34-11-7-20/h2-5,8-9,12,20,24,29,32H,6-7,10-11,13-18H2,1H3/t24-/m0/s1	QYBIKLKKBUWXNJ-DEOSSOPVSA-N	462.585				lincs	LSM-40507;	;formula	C27H34N4O3
chebi:86803				lignin cw compound-280		InChI=1S/C14H18O5/c1-10(15)18-8-4-5-12-6-7-13(19-11(2)16)14(9-12)17-3/h6-7,9H,4-5,8H2,1-3H3	VEGZDESFQVWPHB-UHFFFAOYSA-N	CC(=O)OCCCC=1C=CC(=C(C1)OC)OC(C)=O	C14H18O5	266.115423676		chebi:36054		formula	C14H18O5
chebi:84340				hydrazinocurcumin		COc1cc(\\C=C\\c2cc(\\C=C\\c3ccc(O)c(OC)c3)[nH]n2)ccc1O	C21H20N2O4	pyrazole-curcumin	InChI=1S/C21H20N2O4/c1-26-20-11-14(5-9-18(20)24)3-7-16-13-17(23-22-16)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,24-25H,1-2H3,(H,22,23)/b7-3+,8-4+	4,4'-[1H-pyrazole-3,5-diyldi(E)ethene-2,1-diyl]bis(2-methoxyphenol)	LKLASFRCXLTNMY-FCXRPNKRSA-N	364.39450		chebi:35618		reaxys	4271395;	;formula	C21H20N2O4;	;pmid	22989913	12110321	18309270	12057633	20797619	23825527	22179587	24716943	17988818
chebi:102688				(3S,6aR,8S,10aR)-N-(3-chlorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		QYSMODXJNCJWNA-RNBKDOAQSA-N	C26H32ClN3O5	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3C(=O)NC4=CC(=CC=C4)Cl)O	502.003	InChI=1S/C26H32ClN3O5/c1-17(18-6-3-2-4-7-18)28-25(32)13-22-10-11-23-24(35-22)16-34-15-21(31)14-30(23)26(33)29-20-9-5-8-19(27)12-20/h2-9,12,17,21-24,31H,10-11,13-16H2,1H3,(H,28,32)(H,29,33)/t17-,21+,22+,23-,24+/m1/s1				lincs	LSM-14035;	;formula	C26H32ClN3O5
chebi:78654				N-hexadecanoylsphinganine-1-phosphoethanolamine zwitterion		N-palmitoylsphinganine-1-phosphoethanolamine zwitterion	C36H75N2O6P	2-azaniumylethyl (2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl phosphate	N-hexadecanoyldihydroceramide-1-phosphoethanolamine zwitterion	662.96430	BXUACRNRHHRDQP-OIDHKYIRSA-N	N-palmitoyldihydroceramide-1-phosphoethanolamine zwitterion	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC(=O)CCCCCCCCCCCCCCC	N-hexadecanoyl-sphinganine-1-phosphoethanolamine	2-azaniumylethyl (2S,3R)-3-hydroxy-2-(palmitoylamino)octadecyl phosphate	InChI=1S/C36H75N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)34(33-44-45(41,42)43-32-31-37)38-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,39H,3-33,37H2,1-2H3,(H,38,40)(H,41,42)/t34-,35+/m0/s1		chebi:78655		pmid	19454763;	;formula	C36H75N2O6P
chebi:66676				marineosin A		C25H35N3O2	409.56430	JPTGQNMDWMSVSF-DUENCVSESA-N	(1R,3S,3'R,4aS,15aS)-3'-methoxy-3-methyl-5'-(1H-pyrrol-2-yl)-3',4,4',4a,5,6,7,8,9,10,11,15a-dodecahydro-3H-spiro[12,15-epiminocyclotrideca[c]pyran-1,2'-pyrrole]	[H][C@@]12CCCCCCCc3ccc([nH]3)[C@@]1([H])[C@]1(O[C@@H](C)C2)N=C(C[C@H]1OC)c1ccc[nH]1	InChI=1S/C25H35N3O2/c1-17-15-18-9-6-4-3-5-7-10-19-12-13-21(27-19)24(18)25(30-17)23(29-2)16-22(28-25)20-11-8-14-26-20/h8,11-14,17-18,23-24,26-27H,3-7,9-10,15-16H2,1-2H3/t17-,18-,23+,24-,25-/m0/s1		chebi:25698		pmid	20218641	19007176	20141121;	;formula	C25H35N3O2;	;reaxys	19107683
chebi:59978				pyrrole-2-carboxaldehyde		2-Pyrrolaldehyde	2-Pyrrolcarbaldehyde	2-Pyrrolecarbaldehyde	1H-Pyrrole-2-carboxaldehyde	2-Formylpyrrole	2-carboxaldehyde-1H-pyrrole	InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H	1H-pyrrole-2-carboxyaldehyde	Pyrrole-2-aldehyde	1-Pyrrole-2-carboxaldehyde	[H]C(=O)c1ccc[nH]1	Pyrrol-2-carboxaldehyde	1H-pyrrole-2-carbaldehyde	C5H5NO	ZSKGQVFRTSEPJT-UHFFFAOYSA-N	pyrrole-2-carbaldehyde	alpha-Pyrrolaldehyde	2-Pyrrolylcarboxaldehyde	95.09930	2-Pyrrolecarboxaldehyde	1(H)-pyrrole carboxaldehyde		chebi:43623		cas	1003-29-8;	;beilstein	105745;	;gmelin	49889;	;formula	C5H5NO;	;pmid	1556177	2917974
chebi:49177				(6R)-dehydrovomifoliol		(-)-dehydrovomifoliol	222.28022	(4R)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one	(6R)-dehydrovomifoliol	C13H18O3	InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m0/s1	JJRYPZMXNLLZFH-GFUIURDCSA-N	CC(=O)\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C		chebi:18429		beilstein	4415879;	;reaxys	4415879;	;formula	C13H18O3
chebi:50034				phellandrene		Phellandren	C10H16		chebi:50073		wikipedia	Phellandrene;	;formula	C10H16
chebi:61311				Reactive Blue 5		RB5	InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)	R. blue 5	NSDSIQGBHACTLY-UHFFFAOYSA-N	Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S(O)(=O)=O)n3)c2)S(O)(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S(O)(=O)=O	774.15700	1-Amino-4-{[3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino}-9,10-dihydro-9,10-dioxoanthracene-2-sulfonic acid	C29H20ClN7O11S3	1-amino-4-{[3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid		chebi:22580		pmid	20495915	19009358;	;formula	C29H20ClN7O11S3;	;reaxys	6997271
chebi:58077				bis-gamma-glutamylcystinate(2-)		bis-gamma-glutamylcystine	C16H24N4O10S2	GOZJYXJJQVGDOJ-UHFFFAOYSA-L	InChI=1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p-2	5,5'-{disulfanediylbis[(1-carboxylatoethane-2,1-diyl)imino]}bis(2-aazaniumyl-5-oxopentanoate)	496.51300	[NH3+]C(CCC(=O)NC(CSSCC(NC(=O)CCC([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O	bis-gamma-glutamylcystinate dianion		chebi:33558		formula	C16H24N4O10S2
chebi:96274				3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(3-pyridinylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)CC4=CN=CC=C4)[C@@H](C)CO	InChI=1S/C28H31N5O3/c1-19-15-33(20(2)18-34)28(35)25-11-24(23-8-4-6-21(10-23)12-29)14-31-27(25)36-26(19)17-32(3)16-22-7-5-9-30-13-22/h4-11,13-14,19-20,26,34H,15-18H2,1-3H3/t19-,20+,26+/m1/s1	485.578	ZNOUXTLFAUQIIE-GOHWNWGWSA-N	C28H31N5O3				lincs	LSM-7653;	;formula	C28H31N5O3
chebi:89781				DG(20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/0:0)		DAG(20:3n9/18:2n6)	Diacylglycerol	Diacylglycerol(20:3/18:2)	Diglyceride	C41H70O5	DG(38:5)	BZNQAJMEFXSIMZ-AVMKZJKISA-N	Diacylglycerol(38:5)	(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate	DAG(20:3w9/18:2w6)	DAG(38:5)	O(C[C@](CO)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])C(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21-23,27,29,39,42H,3-11,13,15-16,20,24-26,28,30-38H2,1-2H3/b14-12-,19-17-,21-18-,23-22-,29-27-/t39-/m0/s1	DG(20:3n9/18:2n6)	DG(20:3w9/18:2w6)	DG(20:3/18:2)	642.993	DAG(20:3/18:2)	Diacylglycerol(20:3w9/18:2w6)	1-Meadoyl-2-linoleoyl-sn-glycerol	Diacylglycerol(20:3n9/18:2n6)		chebi:18035		hmdb	HMDB07451;	;pmid	20671299;	;formula	C41H70O5
chebi:126196				LSM-37763		C25H29N3O3	419.517	ZXHLHOGBZBVYND-WPFOTENUSA-N	CC(C)NC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C=CC4=CC=CC=C4	InChI=1S/C25H29N3O3/c1-17(2)26-25(31)27-14-21-24(22(16-29)28(21)23(30)15-27)20-12-10-19(11-13-20)9-8-18-6-4-3-5-7-18/h3-13,17,21-22,24,29H,14-16H2,1-2H3,(H,26,31)/t21-,22-,24+/m0/s1				lincs	LSM-37763;	;formula	C25H29N3O3
chebi:62396				Gly-Chg-Ala-Gly-Tyr-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		glycyl-(2S)-amino(cyclohexyl)acetyl-L-alanylglycyl-L-tyrosyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	JIMNPIWZIZPZHN-NAVAQTHWSA-N	G(Chg)AGYK(5-GalO)GEQGPKGET	InChI=1S/C72H114N18O29/c1-35(81-70(115)58(88-50(95)29-75)38-9-4-3-5-10-38)62(107)77-30-53(98)84-46(27-37-13-15-39(93)16-14-37)68(113)86-42(18-17-40(28-74)118-72-61(106)60(105)59(104)48(34-91)119-72)64(109)79-32-51(96)82-44(20-23-55(100)101)66(111)85-43(19-22-49(76)94)65(110)80-33-54(99)90-26-8-12-47(90)69(114)87-41(11-6-7-25-73)63(108)78-31-52(97)83-45(21-24-56(102)103)67(112)89-57(36(2)92)71(116)117/h13-16,35-36,38,40-48,57-61,72,91-93,104-106H,3-12,17-34,73-75H2,1-2H3,(H2,76,94)(H,77,107)(H,78,108)(H,79,109)(H,80,110)(H,81,115)(H,82,96)(H,83,97)(H,84,98)(H,85,111)(H,86,113)(H,87,114)(H,88,95)(H,89,112)(H,100,101)(H,102,103)(H,116,117)/t35-,36+,40+,41-,42-,43-,44-,45-,46-,47-,48+,57-,58-,59-,60-,61+,72+/m0/s1	1695.77880	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN)C1CCCCC1)C(O)=O	C72H114N18O29	Gly(Chg)AlaGlyTyrLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr		chebi:24396		pmid	21423632;	;formula	C72H114N18O29
chebi:99510				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(2-thiazolylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-[4-(phenylmethyl)-1-piperidinyl]ethanone		C1C[C@@H]2[C@H](COC[C@H](CN2CC3=NC=CS3)O)O[C@H]1CC(=O)N4CCC(CC4)CC5=CC=CC=C5	XKLJDQDBSRSGED-LIONHTAISA-N	InChI=1S/C27H37N3O4S/c31-22-16-30(17-26-28-10-13-35-26)24-7-6-23(34-25(24)19-33-18-22)15-27(32)29-11-8-21(9-12-29)14-20-4-2-1-3-5-20/h1-5,10,13,21-25,31H,6-9,11-12,14-19H2/t22-,23+,24+,25-/m0/s1	C27H37N3O4S	499.667				lincs	LSM-10889;	;formula	C27H37N3O4S
chebi:123025				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		COCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)OC	485.531	DSSRCRDYJCNLRE-YCYVKTGYSA-N	C25H31N3O7	InChI=1S/C25H31N3O7/c1-32-10-9-26-23(30)13-18-12-20-19-11-16(5-8-21(19)35-24(20)22(14-29)34-18)28-25(31)27-15-3-6-17(33-2)7-4-15/h3-8,11,18,20,22,24,29H,9-10,12-14H2,1-2H3,(H,26,30)(H2,27,28,31)/t18-,20-,22+,24+/m0/s1				lincs	LSM-34468;	;formula	C25H31N3O7
chebi:16878		chebi:12441	chebi:12576	chebi:21550	chebi:7151		N-acetyl-L-gamma-glutamyl phosphate		N-Acetyl-L-glutamate 5-phosphate	InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/t5-/m0/s1	CC(=O)N[C@@H](CCC(=O)OP(O)(O)=O)C(O)=O	(2S)-2-acetamido-5-oxo-5-(phosphonooxy)pentanoic acid	N-acetyl-L-glutamate 5-phosphate	269.14588	N-acetyl-5-glutamyl phosphate	FCVIHFVSXHOPSW-YFKPBYRVSA-N	N-Acetyl-L-glutamyl 5-phosphate	C7H12NO8P	N-acetyl-L-glutamyl 5-phosphate	N-acetyl-5-oxo-5-(phosphonooxy)-L-norvaline				pdbechem	X2W;	;kegg	C04133;	;formula	C7H12NO8P
chebi:15764		chebi:13839	chebi:22570	chebi:2753		anthocyanidin 3,5-diglucoside		593.51020	OC[C@H]1OC(Oc2cc3c(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O	C27H29O15R2	Anthocyanidin-3,5-diglucoside		chebi:22569		kegg	C06361;	;formula	C27H29O15R2
chebi:75434				phytyl diphosphate(3-)		CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O	(R)-phytyl diphosphate(3-)	InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b20-15+/t18-,19-/m1/s1	C20H39O7P2	453.46700	ITPLBNCCPZSWEU-PYDDKJGSSA-K	phytyl diphosphate		chebi:58404		reaxys	4275763;	;formula	C20H39O7P2
chebi:120900				1-(2,4-dimethylphenyl)-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea		InChI=1S/C21H27N3OS/c1-15(2)11-12-25-19-8-6-18(7-9-19)14-22-24-21(26)23-20-10-5-16(3)13-17(20)4/h5-10,13-15H,11-12H2,1-4H3,(H2,23,24,26)	C21H27N3OS	YVKXIXIOAZCNKR-UHFFFAOYSA-N	CC1=CC(=C(C=C1)NC(=S)NN=CC2=CC=C(C=C2)OCCC(C)C)C	369.525		chebi:35618		lincs	LSM-32343;	;formula	C21H27N3OS
chebi:38399				2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid		hexadecafluoro-nonanoic acid	omega-H-Hexadekafluornonansaeure	RARQGXBOCXOJPM-UHFFFAOYSA-N	2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid	C9H2F16O2	OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	InChI=1S/C9H2F16O2/c10-1(11)3(12,13)5(16,17)7(20,21)9(24,25)8(22,23)6(18,19)4(14,15)2(26)27/h1H,(H,26,27)	9-H-Hexadekafluornonansaeure	9-H-hexadecafluorononanoic acid	446.08540		chebi:38398		cas	76-21-1;	;beilstein	1810228;	;formula	C9H2F16O2
chebi:30803				isophthalate(2-)		benzene-1,3-dicarboxylate	C8H4O4	QQVIHTHCMHWDBS-UHFFFAOYSA-L	isophthalate	InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2	164.11496	1,3-benzenedicarboxylate	[O-]C(=O)c1cccc(c1)C([O-])=O		chebi:28965		beilstein	3906186;	;gmelin	328933;	;formula	C8H4O4
chebi:103542				1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C32H49N5O5	583.763	InChI=1S/C32H49N5O5/c1-22(2)34-32(40)35-27-10-11-29-28(17-27)31(39)37(24(4)21-38)18-23(3)30(41-16-8-7-9-25(5)42-29)20-36(6)19-26-12-14-33-15-13-26/h10-15,17,22-25,30,38H,7-9,16,18-21H2,1-6H3,(H2,34,35,40)/t23-,24+,25-,30-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	YBLKRDGTGIUFGT-FJRSXGRASA-N		chebi:24995		lincs	LSM-14886;	;formula	C32H49N5O5
chebi:4458				Deutzioside		QSOURIMNVDBNHL-HJJINUIOSA-N	Deutzioside	CC1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H]3O[C@H]3[C@@H](O)[C@H]12	InChI=1S/C15H22O9/c1-4-3-21-14(7-6(4)9(18)13-12(7)23-13)24-15-11(20)10(19)8(17)5(2-16)22-15/h3,5-20H,2H2,1H3/t5-,6-,7+,8-,9+,10+,11-,12-,13+,14+,15+/m1/s1	C15H22O9	346.330				kegg	C11671;	;knapsack	C00010613;	;formula	C15H22O9
chebi:73921				Gly-Trp		261.27650	C13H15N3O3	NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	glycyltryptophan	Gly-L-Trp	Nalpha-glycyl-L-tryptophan	AJHCSUXXECOXOY-NSHDSACASA-N	Glycyl-Tryptophan	alpha-glycyltryptophan	InChI=1S/C13H15N3O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6,14H2,(H,16,17)(H,18,19)/t11-/m0/s1	glycyl-L-tryptophan	GW	N-glycyltryptophan		chebi:46761		cas	2390-74-1;	;hmdb	HMDB28852;	;reaxys	92130;	;formula	C13H15N3O3
chebi:67563				paraminabeolide D		(22S,23R,24S,25R)-22-hydroxy-23,26-epoxyergosta-1,4-diene-3,26-dione	C28H40O4	440.61480	InChI=1S/C28H40O4/c1-15-16(2)26(31)32-25(15)24(30)17(3)21-8-9-22-20-7-6-18-14-19(29)10-12-27(18,4)23(20)11-13-28(21,22)5/h10,12,14-17,20-25,30H,6-9,11,13H2,1-5H3/t15-,16+,17-,20-,21+,22-,23-,24-,25+,27-,28+/m0/s1	UISXVQNCBCKQHL-PPGQKZPJSA-N	C[C@H]([C@H](O)[C@@H]1OC(=O)[C@H](C)[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C		chebi:37581	chebi:77166	chebi:74716	chebi:35681		reaxys	21534303;	;formula	C28H40O4;	;pmid	21425785
chebi:113615				4-chloro-N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide		592.192	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	InChI=1S/C30H42ClN3O5S/c1-21-17-34(22(2)20-35)30(36)16-24-15-26(32-40(37,38)27-12-9-25(31)10-13-27)11-14-28(24)39-29(21)19-33(3)18-23-7-5-4-6-8-23/h9-15,21-23,29,32,35H,4-8,16-20H2,1-3H3/t21-,22+,29+/m1/s1	YELAEPJECDEDIZ-BXOOBUKZSA-N	C30H42ClN3O5S		chebi:35358		lincs	LSM-25047;	;formula	C30H42ClN3O5S
chebi:89443				PC(18:3(9Z,12Z,15Z)/16:1(9Z))		1-a-Linolenoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	PC(34:4)	Lecithin	754.030	GPCho(34:4)	PC aa C34:4	Phosphatidylcholine(18:3/16:1)	InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,40H,6-7,9,11-13,15,18,22-39H2,1-5H3/b10-8-,16-14-,19-17-,21-20-/t40-/m1/s1	C42H76NO8P	QWIZBBFFDQPBKI-KBTBXKTRSA-N	PC(18:3n3/16:1n7)	Phosphatidylcholine(34:4)	PC(18:3w3/16:1w7)	Phosphatidylcholine(18:3w3/16:1w7)	(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(18:3n3/16:1n7)	GPCho(18:3w3/16:1w7)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	1-alpha-Linolenoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	GPCho(18:3/16:1)	Phosphatidylcholine(18:3n3/16:1n7)	PC(18:3/16:1)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08200;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H76NO8P;	;pmid	24023812
chebi:111286				N-(4-methyl-1-piperazinyl)-1-[5-(4-nitrophenyl)-2-furanyl]methanimine		314.340	HDXLSHZNIRHIJG-UHFFFAOYSA-N	C16H18N4O3	InChI=1S/C16H18N4O3/c1-18-8-10-19(11-9-18)17-12-15-6-7-16(23-15)13-2-4-14(5-3-13)20(21)22/h2-7,12H,8-11H2,1H3	CN1CCN(CC1)N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]				lincs	LSM-22742;	;formula	C16H18N4O3
chebi:15660		chebi:450	chebi:18811	chebi:11079		(Z)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide		C11H8N2O5	(Z)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide	2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide	LYAHJFZLDZDIOH-VURMDHGXSA-N	InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6-	AF 2	(2Z)-2-(2-furyl)-3-(5-nitro-2-furyl)prop-2-enamide	AF-2	(Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide	Furylfuramide	NC(=O)C(=C/c1ccc(o1)[N+]([O-])=O)\\c1ccco1	248.19160		chebi:22216		cas	3688-53-7;	;wikipedia	Furylfuramide;	;kegg	C19558	D02528	C04622;	;formula	C11H8N2O5
chebi:16656		chebi:27159	chebi:9760	chebi:15270	chebi:46048		tropinone		(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one	8-methyl-8-azabicyclo[3.2.1]octan-3-one	139.19496	8-METHYL-8-AZABICYCLO[3,2,1]OCTAN-3-ONE	InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+	QQXLDOJGLXJCSE-KNVOCYPGSA-N	CN1[C@H]2CC[C@@H]1CC(=O)C2	Tropinone	C8H13NO	3-tropinone	1alphaH,5alphaH-tropan-3-one	tropan-3-one	3-Tropanone	N-methyl-8-azabicyclo[3.2.1]octan-3-one	Tropinon				cas	532-24-1;	;pdbechem	TNE;	;kegg	C00783;	;formula	C8H13NO;	;gmelin	1568090;	;beilstein	4658547	1524439;	;drugbank	DB01874
chebi:28608		chebi:22022	chebi:8936		S-(N-Hydroxy-N-methylcarbamoyl)glutathione		380.376	CN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	S-(N-hydroxy-N-methylcarbamoyl)glutathione	InChI=1S/C12H20N4O8S/c1-16(24)12(23)25-5-7(10(20)14-4-9(18)19)15-8(17)3-2-6(13)11(21)22/h6-7,24H,2-5,13H2,1H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t6-,7-/m0/s1	RITFSVQFPRZDHQ-BQBZGAKWSA-N	C12H20N4O8S	S-(N-Hydroxy-N-methylcarbamoyl)glutathione				cas	144810-23-1;	;kegg	C04572;	;formula	C12H20N4O8S
chebi:75387				(R)-blebbistatin		LZAXPYOBKSJSEX-SFHVURJKSA-N	(R)-(+)-blebbistatin	C18H16N2O2	InChI=1S/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m0/s1	(3aR)-3a-hydroxy-6-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one	292.33180	Cc1ccc2N=C3N(CC[C@]3(O)C(=O)c2c1)c1ccccc1		chebi:75379		reaxys	10018193;	;formula	C18H16N2O2
chebi:132563				lysophosphatidylethanolamine P-34:3		LPE(P-34:3)	LPE P-34:3	Lyso-PE(P-34:3)	[C@](CO/C=C\\*)(O)([H])COP(OCCN)(=O)O	240.171	C39H72NO7P	LysoPE(P-34:3)	Lysophosphatidylethanolamine(P-34:3)		chebi:72824		formula	C39H72NO7P
chebi:37645		chebi:14539	chebi:6580	chebi:25087		luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)] 4'-O-beta-D-glucosiduronic acid		Luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D-glucuronide	AEYXZGCDWDUIKX-OFFAAIFBSA-N	2-[4-(beta-D-glucopyranosyloxyuronic acid)-3-hydroxyphenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl (beta-D-glucopyranosyluronic acid)-(1->2)-(beta-D-glucopyranosiduronic acid)	InChI=1S/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1	O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C(O)=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	C33H34O24	814.60870	2-[4-(beta-D-glucopyranuronosyloxy)-3-hydroxyphenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid		chebi:25091		kegg	C04900;	;reaxys	6561601;	;formula	C33H34O24;	;metacyc	LUTEOLIN-7-O-BETA-D-GLUCURONOSYL-1-2
chebi:94330				[(4aR,5R,6R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3,2]dioxaphosphinin-5-yl] butanoate		C18H24N5O8P	ZKSUYDZTGVUZGX-BKCXMMJFSA-N	469.386	InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-15-13-16(20-8-19-15)23(9-21-13)17-14(29-12(25)6-4-2)10-7-28-32(26,27)31-18(10)30-17/h8-10,14,17-18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,17-,18-/m1/s1	CCCC(=O)NC1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@H]4COP(=O)(O[C@H]4O3)O)OC(=O)CCC				lincs	LSM-4976;	;formula	C18H24N5O8P
chebi:86828				lignin cw compound-3012		708.24180596	CC(=O)OCC(C=1C=CC(=C(C1)OC)OC(C)=O)C(C2=CC=3C(COC(C)=O)C(C=4C=CC(=C(C4)OC)OC(C)=O)OC3C(=C2)OC)OC(C)=O	C37H40O14	InChI=1S/C37H40O14/c1-19(38)46-17-28(24-9-11-30(48-21(3)40)32(14-24)43-6)36(50-23(5)42)26-13-27-29(18-47-20(2)39)35(51-37(27)34(16-26)45-8)25-10-12-31(49-22(4)41)33(15-25)44-7/h9-16,28-29,35-36H,17-18H2,1-8H3	ULNMNHIDYWHZFN-UHFFFAOYSA-N				formula	C37H40O14
chebi:27495		chebi:5925	chebi:24831		inokosterone		JQNVCUBPURTQPQ-GYVHUXHASA-N	Inokosterone	InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16+,18+,20-,21+,22+,23-,24-,25-,26-,27-/m1/s1	[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CC[C@@H](C)CO	480.63406	C27H44O7	(22R,25R)-2beta,3beta,14,20,22,26-hexahydroxy-5beta-cholest-7-en-6-one		chebi:36883	chebi:36836		cas	23261-09-8	15130-85-5;	;beilstein	7753493;	;kegg	C08819	C16992;	;knapsack	C00003655;	;formula	C27H44O7
chebi:128115				[(1R,2aR,8bR)-4-(4-methylphenyl)sulfonyl-2-(3-pyridinylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		435.541	CC1=CC=C(C=C1)S(=O)(=O)N2C[C@H]3[C@H]([C@@H](N3CC4=CN=CC=C4)CO)C5=CC=CC=C52	SHQNIKSLQGYNDM-KMDXXIMOSA-N	C24H25N3O3S	InChI=1S/C24H25N3O3S/c1-17-8-10-19(11-9-17)31(29,30)27-15-22-24(20-6-2-3-7-21(20)27)23(16-28)26(22)14-18-5-4-12-25-13-18/h2-13,22-24,28H,14-16H2,1H3/t22-,23-,24+/m0/s1		chebi:35358		lincs	LSM-39671;	;formula	C24H25N3O3S
chebi:47746				4-(\{4-[(6-chloronaphthalen-2-yl)sulfonyl]-2-oxopiperazin-1-yl\}methyl)-1-pyridin-4-ylpiperidine-4-carbaldehyde oxime		4-({4-[(6-chloronaphthalen-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)-1-pyridin-4-ylpiperidine-4-carbaldehyde oxime	4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYIMINOMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE	542.05052	UELXXBOTHARRQL-RDRPBHBLSA-N	InChI=1S/C26H28ClN5O4S/c27-22-3-1-21-16-24(4-2-20(21)15-22)37(35,36)32-14-13-31(25(33)17-32)19-26(18-29-34)7-11-30(12-8-26)23-5-9-28-10-6-23/h1-6,9-10,15-16,18,34H,7-8,11-14,17,19H2/b29-18+	C26H28ClN5O4S	[H]O\\N=C(/[H])C1(C([H])([H])N2C(=O)C([H])([H])N(C([H])([H])C2([H])[H])S(=O)(=O)c2c([H])c([H])c3c([H])c(Cl)c([H])c([H])c3c2[H])C([H])([H])C([H])([H])N(c2c([H])c([H])nc([H])c2[H])C([H])([H])C1([H])[H]		chebi:22307	chebi:46918		pdbechem	XME;	;formula	C26H28ClN5O4S
chebi:112448				2-phenyl-1H-quinazoline-4-thione		238.309	C14H10N2S	C1=CC=C(C=C1)C2=NC(=S)C3=CC=CC=C3N2	GJELWRJKAIJFJN-UHFFFAOYSA-N	InChI=1S/C14H10N2S/c17-14-11-8-4-5-9-12(11)15-13(16-14)10-6-2-1-3-7-10/h1-9H,(H,15,16,17)				lincs	LSM-23860;	;formula	C14H10N2S
chebi:129677				N-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4	608.813	C35H52N4O5	InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h13-18,20,25-28,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27+,33-/m1/s1	PRNQDRDIWPOXBY-JIXXDEQJSA-N		chebi:24995		lincs	LSM-41228;	;formula	C35H52N4O5
chebi:119162				N-[3-(dimethylamino)propyl]-2-[(2R,5R,6S)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetamide		411.497	InChI=1S/C19H33N5O5/c1-12-18(13(2)29-23-12)22-19(27)21-15-7-6-14(28-16(15)11-25)10-17(26)20-8-5-9-24(3)4/h14-16,25H,5-11H2,1-4H3,(H,20,26)(H2,21,22,27)/t14-,15-,16-/m1/s1	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCCCN(C)C	BTLHSRCDNJLGMU-BZUAXINKSA-N	C19H33N5O5				lincs	LSM-30611;	;formula	C19H33N5O5
chebi:76619				omega-methyl fatty acid anion		C2H3O2R	C[*]C([O-])=O	omega-methyl fatty acid		chebi:28868		formula	C2H3O2R
chebi:76234				(R)-2-hydroxy-alpha-linolenic acid		2(R)-HOTrE	(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoic acid	InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h3-4,6-7,9-10,17,19H,2,5,8,11-16H2,1H3,(H,20,21)/b4-3-,7-6-,10-9-/t17-/m1/s1	294.42900	(2R)-(9Z,12Z,15Z)-2-Hydroxyoctadecatri-9,12,15-enoic acid	2R-hydroxy-9Z,12Z,15Z-octadecatrienoic acid	(R)-2-hydroxy-(9Z,12Z,15Z)-octadecatrienoic acid	CC\\C=C/C\\C=C/C\\C=C/CCCCCC[C@@H](O)C(O)=O	JQXGCBKGIBTCHY-KITAFTRQSA-N	C18H30O3	2R-HOTrE		chebi:72804	chebi:10283		kegg	C16342;	;formula	C18H30O3;	;lipid_maps_instance	LMFA02000033
chebi:112341				[4-(2,3-dimethylphenyl)-1-piperazinyl]-[5-[(4-methylphenyl)sulfonylmethyl]-2-furanyl]methanone		452.568	C25H28N2O4S	InChI=1S/C25H28N2O4S/c1-18-7-10-22(11-8-18)32(29,30)17-21-9-12-24(31-21)25(28)27-15-13-26(14-16-27)23-6-4-5-19(2)20(23)3/h4-12H,13-17H2,1-3H3	WKFVIGSICNRZHL-UHFFFAOYSA-N	CC1=CC=C(C=C1)S(=O)(=O)CC2=CC=C(O2)C(=O)N3CCN(CC3)C4=CC=CC(=C4C)C				lincs	LSM-23753;	;formula	C25H28N2O4S
chebi:59226		chebi:85038		N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucose		3'-sialyllactose	C23H39NO19	InChI=1S/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20+,21-,23-/m0/s1	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	Neu5Acalpha2-3Galbeta1-4Glcbeta	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc	N-Acetylneuraminoyllactose	CILYIEBUXJIHCO-UITFWXMXSA-N	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	633.55110	Neu5Aca2-3Galb1-4Glcb	alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucose	GM3 carbohydrate moiety				beilstein	4632263;	;hmdb	HMDB00825;	;pmid	11164910	19443021	25568069;	;formula	C23H39NO19;	;reaxys	4632263
chebi:114056				N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@@H](C)CO	YLZPYRGVLPKCNQ-GOHWNWGWSA-N	518.605	C29H34N4O5	InChI=1S/C29H34N4O5/c1-19-16-33(20(2)18-34)29(36)25-13-23(22-7-9-24(37-4)10-8-22)15-31-28(25)38-26(19)17-32(3)27(35)12-21-6-5-11-30-14-21/h5-11,13-15,19-20,26,34H,12,16-18H2,1-4H3/t19-,20+,26+/m1/s1				lincs	LSM-25488;	;formula	C29H34N4O5
chebi:37410				arene epoxide		arene epoxides	arene epoxide	arene oxides		chebi:32955		pmid	6420144
chebi:20714				6-deoxycathasterone		[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2	InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1	(22S)-5alpha-campestane-3beta,22-diol	C28H50O2	418.69540	6-Deoxocathasterone	ZHZKWZJLUNXOSN-YUZBOUAZSA-N		chebi:36836		kegg	C15798;	;formula	C28H50O2;	;lipid_maps_instance	LMST01030124;	;beilstein	7878139;	;reaxys	7878139;	;knapsack	C00007277;	;metacyc	CPD-712
chebi:39384				lufenuron		PWPJGUXAGUPAHP-UHFFFAOYSA-N	Lufenuron	Fluphenacur	N-({[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino}carbonyl)-2,6-difluorobenzamide	C17H8Cl2F8N2O3	InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)	N-{[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl}-2,6-difluorobenzamide	FC(C(F)(F)F)C(F)(F)Oc1cc(Cl)c(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl	511.14973	1-(2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl)-3-(2,6-difluorobenzoyl)urea		chebi:35618	chebi:23697		pesticides	lufenuron;	;lincs	LSM-21613;	;kegg	D08150	C18434;	;formula	C17H8Cl2F8N2O3;	;cas	103055-07-8;	;beilstein	8398291
chebi:97455				(2R,3R,3aS,9bS)-7-(4-fluorophenyl)-3-(hydroxymethyl)-1-methyl-6-oxo-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		FCBXOAREBJGYON-YXPKMTABSA-N	InChI=1S/C25H24FN3O3/c1-28-22-19(20(14-30)23(28)24(31)27-17-5-3-2-4-6-17)13-29-21(22)12-11-18(25(29)32)15-7-9-16(26)10-8-15/h2-12,19-20,22-23,30H,13-14H2,1H3,(H,27,31)/t19-,20-,22+,23-/m1/s1	CN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC=C(C=C4)F)[C@H]([C@@H]1C(=O)NC5=CC=CC=C5)CO	C25H24FN3O3	433.476				lincs	LSM-8834;	;formula	C25H24FN3O3
chebi:59586				clodronic acid disodium salt		disodium dichloromethylene diphosphonate	clodronic acid disodium salt	disodium (dichloromethylene)bisphosphonate	disodium (dichloromethylene)diphosphonate	clodronate sodium	clodronate disodium	sodium clodronate	CH2Cl2Na2O6P2	InChI=1S/CH4Cl2O6P2.2Na/c2-1(3,10(4,5)6)11(7,8)9;;/h(H2,4,5,6)(H2,7,8,9);;/q;2*+1/p-2	HJKBJIYDJLVSAO-UHFFFAOYSA-L	[Na+].[Na+].OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O	disodium clodronate	disodium (dichloromethanediyl)bis[hydrogen (phosphonate)]	288.85600	disodium dihydrogen (dichloromethylene)diphosphonate				beilstein	5841154;	;cas	22560-50-5;	;kegg	D07720;	;formula	CH2Cl2Na2O6P2
chebi:50364				tetrasulfane		IKRMQEUTISXXQP-UHFFFAOYSA-N	H2S4	InChI=1S/H2S4/c1-3-4-2/h1-2H	[H]SSSS[H]	dihydrogen tetrasulfide	130.27988	tetrasulfane				gmelin	184498;	;formula	H2S4
chebi:127211				4-[4-[(6S,7R,8R)-4-(2-cyclopropyl-1-oxoethyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]-N,N-dimethylbenzamide		461.554	InChI=1S/C27H31N3O4/c1-28(2)27(34)21-11-7-19(8-12-21)18-5-9-20(10-6-18)26-22-14-29(24(32)13-17-3-4-17)15-25(33)30(22)23(26)16-31/h5-12,17,22-23,26,31H,3-4,13-16H2,1-2H3/t22-,23+,26-/m1/s1	UXHPJSJBAOCQQE-MVERNJQCSA-N	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5CC5	C27H31N3O4				lincs	LSM-38771;	;formula	C27H31N3O4
chebi:61788				2,3,4-tri-O-methyl-alpha-L-fucosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-2-O-methyl-alpha-L-rhamnose		2,3,4-tri-O-methyl-alpha-L-Fucp-(1->3)-alpha-L-Rhap-(1->3)-2-O-methyl-alpha-L-Rhap	2,3,4-tri-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranose	2,3,4-tri-O-methyl-alpha-L-Fuc-(1->3)-alpha-L-Rha-(1->3)-2-O-methyl-alpha-L-Rha	C22H40O13	512.54520	CO[C@@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]3OC)[C@@H]2O)[C@@H](OC)[C@@H]1OC	GOOHTJRDQLGOKH-SQHWTPSMSA-N	(LFuc2Me3Me4Me)1 (LRha)1 (LRha2Me)1	InChI=1S/C22H40O13/c1-8-12(24)16(18(29-6)20(26)31-8)35-21-13(25)15(11(23)9(2)32-21)34-22-19(30-7)17(28-5)14(27-4)10(3)33-22/h8-26H,1-7H3/t8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19-,20+,21-,22-/m0/s1	6-deoxy-2,3,4-tri-O-methyl-alpha-L-galactopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-2-O-methyl-alpha-L-mannopyranose				kegg	G01593;	;pmid	1898609;	;formula	C22H40O13
chebi:92651				4-(3,5-dimethyl-1-pyrazolyl)-N-[2-methoxy-5-(4-morpholinylsulfonyl)phenyl]benzamide		470.543	InChI=1S/C23H26N4O5S/c1-16-14-17(2)27(25-16)19-6-4-18(5-7-19)23(28)24-21-15-20(8-9-22(21)31-3)33(29,30)26-10-12-32-13-11-26/h4-9,14-15H,10-13H2,1-3H3,(H,24,28)	CC1=CC(=NN1C2=CC=C(C=C2)C(=O)NC3=C(C=CC(=C3)S(=O)(=O)N4CCOCC4)OC)C	C23H26N4O5S	QKXYXSPMMQZDDM-UHFFFAOYSA-N		chebi:22702		lincs	LSM-2815;	;formula	C23H26N4O5S
chebi:61400				WZ4002		494.97300	ITTRLTNMFYIYPA-UHFFFAOYSA-N	InChI=1S/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)	N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide	COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1	C25H27ClN6O3				lincs	LSM-1085;	;pmid	20033049;	;formula	C25H27ClN6O3
chebi:107466				5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-imidazole-2-thione		342.414	COC1=CC=C(C=C1)N2C=C(NC2=S)C3=CC(=C(C=C3)OC)OC	IZLCIVYEZOSGHW-UHFFFAOYSA-N	InChI=1S/C18H18N2O3S/c1-21-14-7-5-13(6-8-14)20-11-15(19-18(20)24)12-4-9-16(22-2)17(10-12)23-3/h4-11H,1-3H3,(H,19,24)	C18H18N2O3S				lincs	LSM-18821;	;formula	C18H18N2O3S
chebi:95450				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		HJQSQTAMFLANGO-AIGPYBJDSA-N	C1C[C@H]2[C@@H](COC[C@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@@H]1CC(=O)N5CCC6=CC=CC=C6C5	542.666	C33H38N2O5	InChI=1S/C33H38N2O5/c36-27-21-35(19-24-10-12-29(13-11-24)39-28-8-2-1-3-9-28)31-15-14-30(40-32(31)23-38-22-27)18-33(37)34-17-16-25-6-4-5-7-26(25)20-34/h1-13,27,30-32,36H,14-23H2/t27-,30-,31-,32+/m0/s1		chebi:35618		lincs	LSM-6829;	;formula	C33H38N2O5
chebi:38987				methylborylene		CH3B	25.84552	[B]C	LQOVEIULSMWWNF-UHFFFAOYSA-N	methylboranylidene	InChI=1S/CH3B/c1-2/h1H3		chebi:38981		gmelin	745574;	;formula	CH3B
chebi:6248				L-Hypoglycin		C7H11NO2	InChI=1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)/t5-,6-/m0/s1	L-Hypoglycin	OOJZCXFXPZGUBJ-WDSKDSINSA-N	N[C@@H](C[C@@H]1CC1=C)C(O)=O	141.168		chebi:83822		cas	156-56-9;	;kegg	C08287;	;knapsack	C00001372;	;formula	C7H11NO2
chebi:52449		chebi:120616	chebi:52287	chebi:34460	chebi:60950		5-oxo-ETE		C20H30O3	CCCCC\\C=C/C\\C=C/C\\C=C/C=C/C(=O)CCCC(O)=O	MEASLHGILYBXFO-XTDASVJISA-N	5-Oxo-icosa-6,8,11,14-tetraenoic acid	5-Oxoicosatetraenoic acid	5-oxo-6(E),8(Z),11(Z),14(Z)-eicosatetraenoic acid	InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+	eicosa-5,8,12,14-tetraenoic acid	5-ketoeicosatetraenoic acid	5-OxoETE	5-keto-ETE	5-oxo, 6t,8c,11c,14c-20:4	(6E,8Z,11Z,14Z)-5-Oxoicosa-6,8,11,14-tetraenoic acid	5-oxo-6E,8Z,11Z,14Z-eicosatetraenoic acid	318.45040	5-Oxoeicosatetraenoic acid	(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoic acid		chebi:61704		kegg	C14732;	;hmdb	HMDB10217;	;formula	C20H30O3	318.45040;	;lipid_maps_instance	LMFA03060011;	;reaxys	6213921;	;pmid	15893379	8906847	19450703	16159627	3599023
chebi:108050				3-[[cyclopentyl-[[1-[(4-methoxyphenyl)methyl]-5-tetrazolyl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one		C26H30N6O2	458.556	InChI=1S/C26H30N6O2/c1-18-7-10-20-14-21(26(33)27-24(20)13-18)16-31(22-5-3-4-6-22)17-25-28-29-30-32(25)15-19-8-11-23(34-2)12-9-19/h7-14,22H,3-6,15-17H2,1-2H3,(H,27,33)	CC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3=NN=NN3CC4=CC=C(C=C4)OC)C5CCCC5	CLESYUIRTDJQBD-UHFFFAOYSA-N				lincs	LSM-19427;	;formula	C26H30N6O2
chebi:58892				1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate(2-)		461.31240	CHTTVMDQGBOCME-DNSWDBFXSA-L	1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate dianion	InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/p-2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1	C14H24NO14P	1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate	1-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol 3-phosphate	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O	(1R,2S,3S,4R,5R,6S)-3-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]-2,4,5,6-tetrahydroxycyclohexyl phosphate				formula	C14H24NO14P
chebi:27462		chebi:8931	chebi:22014		S(8)-(3-methylbutanoyl)dihydrolipoamide		291.47514	C13H25NO2S2	InChI=1S/C13H25NO2S2/c1-10(2)9-13(16)18-8-7-11(17)5-3-4-6-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)	S-(8-amino-8-oxo-3-sulfanyloctyl) 3-methylbutanethioate	KMUSXGCRMMQDBP-UHFFFAOYSA-N	CC(C)CC(=O)SCCC(S)CCCCC(N)=O	S-(3-Methylbutanoyl)-dihydrolipoamide		chebi:22058		kegg	C05119;	;formula	C13H25NO2S2
chebi:106227				1-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)NC3=CC=CC=C3OC)[C@H](C)CO	InChI=1S/C23H30BrN3O6S/c1-15-12-27(16(2)14-28)34(30,31)22-10-9-17(24)11-20(22)33-21(15)13-26(3)23(29)25-18-7-5-6-8-19(18)32-4/h5-11,15-16,21,28H,12-14H2,1-4H3,(H,25,29)/t15-,16-,21-/m1/s1	HYQDYNVKVXEYDN-WHSLLNHNSA-N	C23H30BrN3O6S	556.471				lincs	LSM-17588;	;formula	C23H30BrN3O6S
chebi:109543				5,7-dibromo-8-quinolinol		302.949	ZDASUJMDVPTNTF-UHFFFAOYSA-N	C9H5Br2NO	InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H	C1=CC2=C(C(=C(C=C2Br)Br)O)N=C1				lincs	LSM-20949;	;formula	C9H5Br2NO
chebi:65593				caseargrewiin B		rel-(2R,5S,6R,7R,8S,9S,10S,18R,19S)-18,19-diacetoxy-18,19-epoxy-2-butanoyloxy-6-hydroxy-7-(p-hydroxycinnamoyloxy)cleroda-3,12(Z),14-triene	666.75450	(1S*,3R*,5R*,6aS*,7S*,8S*,9R*,10R*,10aS*)-1,3-bis(acetyloxy)-10-hydroxy-9-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl butanoate	InChI=1S/C37H46O11/c1-8-10-30(41)46-27-19-28-34(44-23(5)38)48-35(45-24(6)39)37(28)29(20-27)36(7,18-17-21(3)9-2)22(4)32(33(37)43)47-31(42)16-13-25-11-14-26(40)15-12-25/h9,11-17,19,22,27,29,32-35,40,43H,2,8,10,18,20H2,1,3-7H3/b16-13+,21-17-/t22-,27+,29+,32-,33+,34+,35-,36-,37-/m1/s1	[H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(=O)\\C=C\\c1ccc(O)cc1)[C@@H](C)[C@@]2(C)C\\C=C(\\C)C=C)OC(C)=O	C37H46O11	YJKQLKAAMAXUDU-LRBOKHHASA-N		chebi:50477	chebi:36087	chebi:47622	chebi:37407		pmid	15730240;	;formula	C37H46O11;	;reaxys	15803802
chebi:15761		chebi:12611	chebi:7324	chebi:21772		N-methylpyridinium		N-Methylpyridinium	C6H8N	InChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1	1-methylpyridinium	C[n+]1ccccc1	94.13446	1-Methylpyridinium	PQBAWAQIRZIWIV-UHFFFAOYSA-N	N-methylpyridinium				cas	694-56-4;	;kegg	C02724;	;formula	C6H8N
chebi:65776				4beta,14-dihydroxy-6alpha,7beta-H-1(10)-cadinene		C15H26O2	(2S,8R,8aR)-5-(hydroxymethyl)-2-methyl-8-(propan-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-ol	AEIGTUFAPRNEKB-YUELXQCFSA-N	[H][C@]12C[C@@](C)(O)CCC1=C(CO)CC[C@@H]2C(C)C	InChI=1S/C15H26O2/c1-10(2)12-5-4-11(9-16)13-6-7-15(3,17)8-14(12)13/h10,12,14,16-17H,4-9H2,1-3H3/t12-,14-,15+/m1/s1	238.36570		chebi:35681	chebi:26878		pmid	17551214;	;formula	C15H26O2
chebi:98336				N-[(2R,3S)-4-[benzenesulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide		InChI=1S/C21H30N4O5S/c1-16(20(30-4)14-24(3)21(27)19-12-22-10-11-23-19)13-25(17(2)15-26)31(28,29)18-8-6-5-7-9-18/h5-12,16-17,20,26H,13-15H2,1-4H3/t16-,17+,20-/m0/s1	C21H30N4O5S	RULZJLKRRRCHIA-QKLQHJQFSA-N	C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@H](CN(C)C(=O)C2=NC=CN=C2)OC	450.554		chebi:35358		lincs	LSM-9715;	;formula	C21H30N4O5S
chebi:130814				[(2S,3S)-6-ethylsulfonyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-phenylmethanone		400.493	CCS(=O)(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)C3=CC=CC=C3)CO)C4=CC=CC=C4	XQRCZCXNJSPEHI-MOPGFXCFSA-N	InChI=1S/C21H24N2O4S/c1-2-28(26,27)22-14-21(15-22)19(16-9-5-3-6-10-16)18(13-24)23(21)20(25)17-11-7-4-8-12-17/h3-12,18-19,24H,2,13-15H2,1H3/t18-,19+/m1/s1	C21H24N2O4S				lincs	LSM-42363;	;formula	C21H24N2O4S
chebi:118608				2-[(2S,3R,6S)-3-(ethylsulfonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide		430.519	WANWEHJGGGHASC-NJDAHSKKSA-N	C22H26N2O5S	InChI=1S/C22H26N2O5S/c1-2-30(27,28)24-20-13-12-19(29-21(20)15-25)14-22(26)23-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-13,19-21,24-25H,2,14-15H2,1H3,(H,23,26)/t19-,20-,21-/m1/s1	CCS(=O)(=O)N[C@@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3				lincs	LSM-30057;	;formula	C22H26N2O5S
chebi:67776				(-)-4-Acetoxymarilzallene, (rel)-		BUAQGGUCIOVTOG-VCFDFAHUSA-N	C17H22BrClO3	389.71200	InChI=1S/C17H22BrClO3/c1-3-7-14-8-4-5-10-16(19)17(22-14)12-15(9-6-11-18)21-13(2)20/h3-5,7,9,11,14-17H,8,10,12H2,1-2H3/b5-4-,7-3+/t6?,14-,15?,16+,17+/m0/s1	C\\C=C\\[C@H]1C\\C=C/C[C@@H](Cl)[C@@H](CC(OC(C)=O)C=C=CBr)O1				pmid	21338119;	;formula	C17H22BrClO3
chebi:82108				Chlorphoxim		InChI=1S/C12H14ClN2O3PS/c1-3-16-19(20,17-4-2)18-15-12(9-14)10-7-5-6-8-11(10)13/h5-8H,3-4H2,1-2H3/b15-12+	CCOP(=S)(OCC)O\\N=C(/C#N)c1ccccc1Cl	GQKRUMZWUHSLJF-NTCAYCPXSA-N	C12H14ClN2O3PS	332.74300		chebi:18379		cas	14816-20-7;	;kegg	C18969;	;formula	C12H14ClN2O3PS
chebi:66210				terpendole K		LUGOSEHTWGECJM-KYKWBTGESA-N	(3S,4aR,4bR,5aS,5bS,7aS,13bS,13cR,16aS)-1,1,13b,13c-tetramethyl-3-(2-methylprop-1-en-1-yl)-1,4a,4b,6,7,7a,8,13,13b,13c,14,16a-dodecahydro-5bH-[1,3]dioxino[5'',4'':2',3']oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indol-5b-ol	517.65580	InChI=1S/C32H39NO5/c1-17(2)15-23-36-24-26(28(3,4)37-23)35-22-12-13-29(5)30(6)18(11-14-31(29,34)32(22)27(24)38-32)16-20-19-9-7-8-10-21(19)33-25(20)30/h7-10,12,15,18,23-24,26-27,33-34H,11,13-14,16H2,1-6H3/t18-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1	C32H39NO5	[H][C@@]12CC[C@]3(O)[C@](C)(CC=C4O[C@@]5([H])[C@@]([H])(O[C@@H](OC5(C)C)C=C(C)C)[C@@]5([H])O[C@@]345)[C@@]1(C)c1[nH]c3ccccc3c1C2		chebi:32955	chebi:26878		pmid	7592023;	;formula	C32H39NO5;	;reaxys	7400022
chebi:57300				clavaminic acid zwitterion		clavaminate	C8H10N2O4	InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1	198.17600	GQHALSXZONOXGJ-WHJCQOFKSA-N	[H][C@]12CC(=O)N1[C@H](C([O-])=O)\\C(O2)=C\\C[NH3+]	(2S,3Z,5S)-3-(2-azaniumylethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate				formula	C8H10N2O4
chebi:91616				2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-7-prop-2-enyl-3H-purine-6,8-dione		C13H17N5O6	C=CCN1C2=C(NC(=NC2=O)N)N(C1=O)C3C(C(C(O3)CO)O)O	339.305	InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)	VDCRFBBZFHHYGT-UHFFFAOYSA-N		chebi:26394		lincs	LSM-1436;	;formula	C13H17N5O6
chebi:74727				3,6-diamino-10-methylacridinium chloride.HCl		Cl.[Cl-].C[n+]1c2cc(N)ccc2cc2ccc(N)cc12	InChI=1S/C14H13N3.2ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;;/h2-8H,1H3,(H3,15,16);2*1H	trypaflavine hydrochloride	C14H15Cl2N3	trypaflavine.HCl	3-amino-6-ammonio-10-methylacridinium dichloride	trypaflavine HCl	3,6-diamino-10-methylacridinium chloride hydrochloride	296.19500	3,6-diamino-10-methylacridinium chloride monohydrochloride	OEGQPXPIKZELFM-UHFFFAOYSA-N				cas	6034-59-9	10597-46-3;	;formula	C14H15Cl2N3
chebi:101331				[(3S)-2-tert-butylsulfinyl-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone		576.795	C33H44N4O3S	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C#CCC4CCCC4)C(=O)N5CCN(CC5)C	LIWWQJPEXSZFEM-XLSVDPLXSA-N	InChI=1S/C33H44N4O3S/c1-33(2,3)41(40)37-23-27-22-28(32(39)36-18-16-35(4)17-19-36)34-31(30(27)29(37)15-20-38)26-14-8-13-25(21-26)12-7-11-24-9-5-6-10-24/h8,13-14,21-22,24,29,38H,5-6,9-11,15-20,23H2,1-4H3/t29-,41?/m0/s1				lincs	LSM-12697;	;formula	C33H44N4O3S
chebi:63974		chebi:34449		5,6-DHET		CCCCC\\C=C/C\\C=C/C\\C=C/CC(O)C(O)CCCC(O)=O	338.48160	(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoic acid	5,6-dihydroxy-8Z,11Z,14Z-icosatrienoic acid	(8Z,11Z,14Z)-5,6-Dihydroxyicosa-8,11,14-trienoic acid	5,6-dihydroxy-8Z,11Z,14Z-eicosatrienoic acid	C20H34O4	(+/-)5,6-DiHETrE	(8Z,11Z,14Z)-5,6-Dihydroxyeicosa-8,11,14-trienoic acid	5,6-DHET	InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-	GFNYAPAJUNPMGH-QNEBEIHSSA-N		chebi:64005		kegg	C14772;	;hmdb	HMDB02343;	;formula	C20H34O4;	;lipid_maps_instance	LMFA03050004;	;cas	213382-49-1;	;pmid	9694933;	;reaxys	8580625
chebi:67804				3-O-[alpha-L-arabinopyranosyl(1->2)-alpha-L-arabinopyranosyl(1->6)-[beta-D-glucopyranosyl(1->2)]-beta-D-glucopyranoside echinocystic acid		AZFFBGWLLZUTDW-RABNPTKTSA-N	Pitheduloside K	C52H84O22	InChI=1S/C52H84O22/c1-47(2)14-15-52(46(65)66)23(16-47)22-8-9-29-49(5)12-11-31(48(3,4)28(49)10-13-50(29,6)51(22,7)17-30(52)56)72-45-41(74-43-39(64)36(61)34(59)26(18-53)70-43)37(62)35(60)27(71-45)21-69-44-40(33(58)25(55)20-68-44)73-42-38(63)32(57)24(54)19-67-42/h8,23-45,53-64H,9-21H2,1-7H3,(H,65,66)/t23-,24-,25-,26+,27+,28-,29+,30+,31-,32-,33-,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,49-,50+,51+,52+/m0/s1	1061.21020	[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(O)=O)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O				pmid	21314099;	;formula	C52H84O22
chebi:97130				N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-chlorobenzamide		C25H25ClF3N3O5	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4Cl)CC(=O)NCC(F)(F)F	539.932	InChI=1S/C25H25ClF3N3O5/c1-32-19-8-7-15(11-22(33)30-13-25(27,28)29)37-21(19)12-36-20-9-6-14(10-17(20)24(32)35)31-23(34)16-4-2-3-5-18(16)26/h2-6,9-10,15,19,21H,7-8,11-13H2,1H3,(H,30,33)(H,31,34)/t15-,19-,21-/m1/s1	KEGRQPVLAXHQPZ-QFIXIFRTSA-N				lincs	LSM-8509;	;formula	C25H25ClF3N3O5
chebi:123251				2-[2-(4-methylanilino)-4-thiazolyl]-2-(phenylhydrazinylidene)acetic acid ethyl ester		C20H20N4O2S	IBMOVHOVJBNVIH-UHFFFAOYSA-N	380.465	CCOC(=O)C(=NNC1=CC=CC=C1)C2=CSC(=N2)NC3=CC=C(C=C3)C	InChI=1S/C20H20N4O2S/c1-3-26-19(25)18(24-23-16-7-5-4-6-8-16)17-13-27-20(22-17)21-15-11-9-14(2)10-12-15/h4-13,23H,3H2,1-2H3,(H,21,22)				lincs	LSM-34693;	;formula	C20H20N4O2S
chebi:115911				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CCC(F)(F)F)C)OC)C	C23H34F3N3O4	473.530	KLQKGCQUDAKEQP-TWOQFEAHSA-N	InChI=1S/C23H34F3N3O4/c1-6-21(30)27-17-7-8-18-19(11-17)33-14-16(3)29(10-9-23(24,25)26)12-15(2)20(32-5)13-28(4)22(18)31/h7-8,11,15-16,20H,6,9-10,12-14H2,1-5H3,(H,27,30)/t15-,16-,20+/m0/s1		chebi:24995		lincs	LSM-27368;	;formula	C23H34F3N3O4
chebi:133662				1-(1Z-octadecenyl)-sn-glycero-3-phosphocholine		1-(1-enyl-stearoyl)-GPC	InChI=1S/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h20,22,26,28H,5-19,21,23-25H2,1-4H3/b22-20-/t26-/m1/s1	GPC(P-18:0)	PC(P-18:0/0:0)	1-(1-enyl-stearoyl)-GPC (P-18:0)	(2R)-2-hydroxy-3-{[(1Z)-octadec-1-en-1-yl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	GPC(P-18:0/0:0)	LysoPC(P-18:0)	507.685	C26H54NO6P	WBOMIOWRFSPZMC-AYICAFKVSA-N	[C@@H](CO/C=C\\CCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O	1-(1-Enyl-stearoyl)-glycero-3-phosphocholine		chebi:77287		hmdb	HMDB13122;	;formula	C26H54NO6P;	;lipid_maps_instance	LMGP01070009
chebi:90257				6-bromo-2-naphthyl beta-D-glucoside		InChI=1S/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2/t12-,13-,14+,15-,16-/m1/s1	385.207	6-bromonaphthalen-2-yl beta-D-glucopyranoside	[C@@H]1([C@@H]([C@@H](O)[C@@H]([C@H](O1)CO)O)O)OC=2C=CC=3C=C(C=CC3C2)Br	C16H17BrO6	6-Bromo-2-naphthyl beta-D-glucopyranoside	NLRXQZJJCPRATR-IBEHDNSVSA-N		chebi:22798		cas	15548-61-5;	;reaxys	92986;	;formula	C16H17BrO6
chebi:122366				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		449.498	NAHOTKSUDDAWEB-UWVAXJGDSA-N	InChI=1S/C22H31N3O7/c26-13-20-17(24-22(28)15-1-4-18-19(11-15)31-14-30-18)3-2-16(32-20)5-6-23-21(27)12-25-7-9-29-10-8-25/h1,4,11,16-17,20,26H,2-3,5-10,12-14H2,(H,23,27)(H,24,28)/t16-,17+,20+/m1/s1	C22H31N3O7	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)C3=CC4=C(C=C3)OCO4		chebi:22475		lincs	LSM-33809;	;formula	C22H31N3O7
chebi:114788				N-(2-ethylphenyl)-2-[[2-(4-methoxyphenyl)-4-oxo-1-benzopyran-6-yl]oxy]acetamide		CCC1=CC=CC=C1NC(=O)COC2=CC3=C(C=C2)OC(=CC3=O)C4=CC=C(C=C4)OC	C26H23NO5	InChI=1S/C26H23NO5/c1-3-17-6-4-5-7-22(17)27-26(29)16-31-20-12-13-24-21(14-20)23(28)15-25(32-24)18-8-10-19(30-2)11-9-18/h4-15H,3,16H2,1-2H3,(H,27,29)	MUWWXLXICPSZEO-UHFFFAOYSA-N	429.465		chebi:25698		lincs	LSM-26250;	;formula	C26H23NO5
chebi:98126				LSM-9505		VHVNEVJWYRMESY-PBDKAQRYSA-N	487.591	InChI=1S/C29H33N3O4/c1-20-16-32(21(2)18-33)29(35)26-11-7-6-10-25(26)24-9-5-4-8-23(24)19-36-27(20)17-31(3)28(34)22-12-14-30-15-13-22/h4-15,20-21,27,33H,16-19H2,1-3H3/t20-,21+,27-/m1/s1	C29H33N3O4	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=NC=C4)[C@@H](C)CO		chebi:25529		lincs	LSM-9505;	;formula	C29H33N3O4
chebi:17122		chebi:12459	chebi:7141	chebi:12573	chebi:58019	chebi:21538		aldehydo-N-acetyl-D-mannosamine		N-Acetyl-D-mannosamine	N-acetyl-D-mannosamine	InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m0/s1	MBLBDJOUHNCFQT-XAMCCFCMSA-N	2-Acetamido-2-deoxy-D-mannose	221.20780	D-ManNAc	C8H15NO6	CC(=O)N[C@@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO				cas	3615-17-6;	;kegg	C00645;	;formula	C8H15NO6
chebi:6409				Lentiginosine		C8H15NO2	SQECYPINZNWUTE-FXQIFTODSA-N	O[C@H]1CN2CCCC[C@H]2[C@@H]1O	InChI=1S/C8H15NO2/c10-7-5-9-4-2-1-3-6(9)8(7)11/h6-8,10-11H,1-5H2/t6-,7-,8-/m0/s1	Lentiginosine	157.211				cas	125279-72-3;	;kegg	C10155;	;knapsack	C00002050;	;formula	C8H15NO2
chebi:61764				alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-alpha-L-Rhap		6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](C)O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	BJNADGRSJHWASS-VGEKICIRSA-N	alpha-L-Rha-(1->3)-alpha-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)-alpha-L-Rha	C26H45NO19	alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranose	InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)25(41-6)46-22-14(33)10(5-29)43-26(19(22)38)45-21-11(27-8(3)30)24(42-9(4-28)13(21)32)44-20-7(2)40-23(39)17(36)16(20)35/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+,19+,20-,21+,22-,23+,24-,25-,26+/m0/s1	alpha-L-rhamnosyl-(1->3)-alpha-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-L-rhamnose	(Gal)1 (GlcNAc)1 (LRha)2	675.63080				kegg	G02009;	;pmid	1708356;	;formula	C26H45NO19
chebi:5972				Irisolidone		COc1ccc(cc1)-c1coc2cc(O)c(OC)c(O)c2c1=O	Irisolidone	InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)11-8-23-13-7-12(18)17(22-2)16(20)14(13)15(11)19/h3-8,18,20H,1-2H3	314.290	VOOFPOMXNLNEOF-UHFFFAOYSA-N	C17H14O6		chebi:38756		cas	2345-17-7;	;kegg	C10471;	;knapsack	C00002540;	;formula	C17H14O6
chebi:96252				2-cyclopropyl-N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		InChI=1S/C27H36N2O5S/c1-18-5-9-22(10-6-18)23-11-12-26-24(14-23)34-25(16-28(4)27(31)13-21-7-8-21)19(2)15-29(20(3)17-30)35(26,32)33/h5-6,9-12,14,19-21,25,30H,7-8,13,15-17H2,1-4H3/t19-,20-,25-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)CC4CC4)[C@@H](C)CO	GCPZFZZKEDFKSA-RLSLOFABSA-N	C27H36N2O5S	500.652				lincs	LSM-7631;	;formula	C27H36N2O5S
chebi:18869				1,2-bis(4-hydroxyphenyl)-2-propanol		1,2-bis(4-hydroxyphenyl)-2-propanol		chebi:35681		um-bbd_compid	c0778
chebi:55502		chebi:48118		2-amino-4-hydroxypyrimidine		111.102	C=1N=C(N=C(C1)O)N	XQCZBXHVTFVIFE-UHFFFAOYSA-N	2-Amino-4-pyrimidone	2-Amino-4-pyrimdinol	InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)	C4H5N3O	2-Amino-4-oxypyrimidine	Isocytosine	2-aminopyrimidin-4-ol				beilstein	606424;	;formula	C4H5N3O;	;gmelin	1827635;	;cas	108-53-2;	;pmid	8911701;	;reaxys	606424
chebi:130592				N-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C)[C@@H](C)CO	403.516	DQZQMUYWPNMKBM-QEEYODRMSA-N	InChI=1S/C22H33N3O4/c1-14-11-25(15(2)13-26)21(27)10-17-9-18(23-22(28)16-5-6-16)7-8-19(17)29-20(14)12-24(3)4/h7-9,14-16,20,26H,5-6,10-13H2,1-4H3,(H,23,28)/t14-,15+,20-/m1/s1	C22H33N3O4				lincs	LSM-42141;	;formula	C22H33N3O4
chebi:61653				pneumococcal C-polysaccharide		[6)-beta-D-Glcp-(1->3)-alpha-AATp-(1->4)-alpha-D-GalpNAc-(1->3)-[CHO-P-(O)-6-]-beta-D-GalpN-(1->1)-D-ribitol-5-P-(O->]n	[6)-beta-D-Glc-(1->3)-alpha-AAT-(1->4)-alpha-D-GalNAc-(1->3)-[CHO-P-(O)-6-]-beta-D-GalN-(1->1)-D-ribitol-5-P-(O->]n	C-polysaccharide	C38H72N5O27P2	1092.94310				pmid	3624879;	;formula	C38H72N5O27P2
chebi:108440				3-(phenoxymethyl)-2-benzofurancarboxylic acid (1-amino-1-oxopropan-2-yl) ester		C19H17NO5	339.343	InChI=1S/C19H17NO5/c1-12(18(20)21)24-19(22)17-15(11-23-13-7-3-2-4-8-13)14-9-5-6-10-16(14)25-17/h2-10,12H,11H2,1H3,(H2,20,21)	QRVOSMWLOQEFEI-UHFFFAOYSA-N	CC(C(=O)N)OC(=O)C1=C(C2=CC=CC=C2O1)COC3=CC=CC=C3				lincs	LSM-19816;	;formula	C19H17NO5
chebi:115203				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		468.546	C25H32N4O5	AMWULHWHNZGRQW-QZMQVMSPSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=N3	InChI=1S/C25H32N4O5/c1-16-13-29(25(32)21-8-6-7-11-26-21)17(2)15-34-22-10-9-19(27-18(3)30)12-20(22)24(31)28(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17-,23+/m1/s1		chebi:24995		lincs	LSM-26662;	;formula	C25H32N4O5
chebi:59709				(R)-cycrimine hydrochloride		(R)-cycrimine HCl	323.90100	WBCWFMFZMRFRLT-FYZYNONXSA-N	Cl.O[C@](CCN1CCCCC1)(C1CCCC1)c1ccccc1	C19H30ClNO	(1R)-1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochloride	(1R)-alpha-cyclopentyl-alpha-phenyl-1-piperidinepropanol hydrochloride	InChI=1S/C19H29NO.ClH/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H/t19-;/m0./s1		chebi:59693		drugbank	DB00942;	;formula	C19H30ClNO
chebi:68899				calysolin IV		1361.47000	11S-jalapinolic acid 11-O-beta-D-glucopyranosyl-(1->4)-O-(3-O-tigloyl)-beta-D-glucopyranosyl-(1->3)-O-(2-O-2S-methylbutyryl)-alpha-L-rhamnopyranosyl-(1->2)-[O-beta-D-glucopyranosyl-(1->3)]-O-beta-D-glucopyranosyl-(1->2)-beta-D-quinovopyranoside, intramolecular 1,2''''-ester	InChI=1S/C62H104O32/c1-8-11-17-20-31-21-18-15-13-12-14-16-19-22-36(67)87-51-44(75)40(71)33(24-64)84-60(51)92-49-41(72)34(25-65)85-62(93-52-43(74)37(68)29(6)80-59(52)82-31)54(49)94-61-53(89-56(79)28(5)10-3)48(38(69)30(7)81-61)91-58-46(77)50(88-55(78)27(4)9-2)47(35(26-66)86-58)90-57-45(76)42(73)39(70)32(23-63)83-57/h9,28-35,37-54,57-66,68-77H,8,10-26H2,1-7H3/b27-9+/t28-,29+,30-,31-,32+,33+,34+,35+,37+,38-,39+,40+,41+,42-,43-,44-,45+,46+,47+,48+,49-,50+,51+,52+,53+,54+,57-,58-,59-,60-,61-,62-/m0/s1	NOCFVQPNEPRIJG-TYUKJMIASA-N	CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@H]3O1)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC(=O)C(\\C)=C\\C)[C@H]2O)[C@H]1OC(=O)[C@@H](C)CC	C62H104O32		chebi:63944		pmid	21992192;	;formula	C62H104O32;	;reaxys	22105256
chebi:77046				isopimarane		276.49980	(13alpha)-pimarane	InChI=1S/C20H36/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h15-17H,6-14H2,1-5H3/t15-,16-,17-,19-,20+/m0/s1	CC[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C(C)(C)CCC[C@]23C)C1	GZHFBZCDMVGRTI-VDWQKOAOSA-N	C20H36				formula	C20H36
chebi:27768		chebi:20799	chebi:2291		7alpha-hydroxyandrost-4-ene-3,17-dione		7alpha-Hydroxyandrost-4-ene-3,17-dione	7alpha-Hydroxyandrostenedione	[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)CC2=CC(=O)CC[C@]12C	InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15+,17-,18-,19-/m0/s1	LFWLQMQUJQUZBD-TYHLISGHSA-N	C19H26O3	302.40794		chebi:47788	chebi:19168		beilstein	3121416;	;kegg	C05296;	;formula	C19H26O3;	;lipid_maps_instance	LMST02020071
chebi:114136				3-fluoro-N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		WIHAZNHSVPJONK-DYLHXGEVSA-N	InChI=1S/C29H32FN3O4/c1-18-8-10-21(11-9-18)23-13-25-27(31-14-23)37-26(19(2)15-33(29(25)36)20(3)17-34)16-32(4)28(35)22-6-5-7-24(30)12-22/h5-14,19-20,26,34H,15-17H2,1-4H3/t19-,20-,26-/m0/s1	505.582	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO	C29H32FN3O4				lincs	LSM-25567;	;formula	C29H32FN3O4
chebi:75070				1-palmitoleoyl-sn-glycerol 3-phosphate		(2R)-2-hydroxy-3-(phosphonooxy)propyl (9Z)-hexadec-9-enoate	GLGQZYWTNAOWHT-JTHGQSKGSA-N	408.46660	1-(9Z-hexadecenoyl)-glycero-3-phosphate	PA(16:1(9Z)/0:0)	1-(9Z)-hexadecenoyl-sn-glycerol 3-phosphate	[H][C@@](O)(COC(=O)CCCCCCC\\C=C/CCCCCC)COP(O)(O)=O	LPA(16:1(9Z)/0:0)	C19H37O7P	InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h7-8,18,20H,2-6,9-17H2,1H3,(H2,22,23,24)/b8-7-/t18-/m1/s1		chebi:16975		formula	C19H37O7P;	;lipid_maps_instance	LMGP10050016
chebi:102908				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3-oxanyl]-3-pyridinecarboxamide		397.468	YSDDRAAKFDNITG-LDTOTXGLSA-N	C22H27N3O4	InChI=1S/C22H27N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-8,11,13,15,18-20,26H,9-10,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18+,19-,20-/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3				lincs	LSM-14254;	;formula	C22H27N3O4
chebi:85312				beta-D-galacturonate		C6H9O7	193.13200	InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6+/m0/s1	beta-D-galactopyranuronate	AEMOLEFTQBMNLQ-DTEWXJGMSA-M	O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O	beta-D-galacturonate		chebi:75525		reaxys	5747264;	;formula	C6H9O7;	;metacyc	CPD-12524
chebi:21410				L-tryptophyl quinones		L-tryptophyl quinones		chebi:22489		
chebi:16691		chebi:14132	chebi:4457	chebi:23649		dethiobiotin		InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)	Dethiobiotin	Desthiobiotin	214.26160	AUTOLBMXDDTRRT-UHFFFAOYSA-N	CC1NC(=O)NC1CCCCCC(O)=O	C10H18N2O3	6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoic acid		chebi:25384		pmid	22326745	21621502	12730407;	;cas	533-48-2;	;kegg	C01909;	;hmdb	HMDB03581;	;formula	C10H18N2O3;	;beilstein	177518;	;reaxys	84958;	;knapsack	C00000757;	;metacyc	DETHIOBIOTIN
chebi:30814		chebi:23723	chebi:4543		digallic acid		Digallic acid	InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)	322.22380	C14H10O9	COVFEVWNJUOYRL-UHFFFAOYSA-N	OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1	Gallic acid 3-monogallate	3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoic acid		chebi:37576	chebi:36054		beilstein	2177723;	;cas	536-08-3;	;kegg	C01572;	;formula	C14H10O9
chebi:125078				(4-fluorophenyl)-[(1R,5S)-7-[4-(3-pyridinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone		NBIJEXVMYQNMKR-CBQGHPETSA-N	InChI=1S/C23H20FN3O/c24-19-9-7-17(8-10-19)23(28)27-13-20-22(21(14-27)26-20)16-5-3-15(4-6-16)18-2-1-11-25-12-18/h1-12,20-22,26H,13-14H2/t20-,21+,22?	373.424	C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)C5=CN=CC=C5	C23H20FN3O				lincs	LSM-36540;	;formula	C23H20FN3O
chebi:101538				(3R,6aS,8R,10aS)-3-hydroxy-8-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		InChI=1S/C26H40N4O5/c1-2-11-27-26(33)30-16-21(31)17-34-18-24-23(30)9-8-22(35-24)13-25(32)28-20-10-12-29(15-20)14-19-6-4-3-5-7-19/h3-7,20-24,31H,2,8-18H2,1H3,(H,27,33)(H,28,32)/t20-,21+,22+,23-,24+/m0/s1	C26H40N4O5	WWAGOAOIMIOBRQ-UDIRQSBCSA-N	CCCNC(=O)N1C[C@H](COC[C@@H]2[C@@H]1CC[C@@H](O2)CC(=O)N[C@H]3CCN(C3)CC4=CC=CC=C4)O	488.621				lincs	LSM-12901;	;formula	C26H40N4O5
chebi:96359				3-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@H](C)CO	592.665	C30H32N4O7S	InChI=1S/C30H32N4O7S/c1-20-16-34(21(2)18-35)42(37,38)29-9-6-23(5-4-22-10-12-31-13-11-22)14-27(29)41-28(20)17-33(3)30(36)32-24-7-8-25-26(15-24)40-19-39-25/h6-15,20-21,28,35H,16-19H2,1-3H3,(H,32,36)/t20-,21+,28+/m0/s1	OYKBHWDUAQJSNT-BALWLHIASA-N				lincs	LSM-7738;	;formula	C30H32N4O7S
chebi:29148				benzene-1,2,4-triamine		1,3,4-benzenetriamine	1,2,4-triaminobenzene	C6H9N3	benzene-1,2,4-triyltriamine	InChI=1S/C6H9N3/c7-4-1-2-5(8)6(9)3-4/h1-3H,7-9H2	Nc1ccc(N)c(N)c1	benzene-1,2,4-triamine	JSYBAZQQYCNZJE-UHFFFAOYSA-N	1,3,4-triaminobenzene	123.15588		chebi:38752		beilstein	636836;	;cas	615-71-4;	;gmelin	959244;	;formula	C6H9N3
chebi:57412				(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate		198.12960	C8H6O6	InChI=1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/p-2/t5-,8+/m0/s1	O[C@H]1C=C(C=C[C@]1(O)C([O-])=O)C([O-])=O	UKFMEOHAOCKDOL-YLWLKBPMSA-L	(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate		chebi:28965		formula	C8H6O6
chebi:111010				N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C33H54N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24-,25-,30+/m0/s1	602.806	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3	KOPUKDVKYXJRIR-DNHJLFCISA-N	C33H54N4O6		chebi:24995		lincs	LSM-22453;	;formula	C33H54N4O6
chebi:84592				7-demethylmitomycin A(1-)		InChI=1S/C15H16N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23-2)13-7(17-13)3-18(9)15/h7,13,17,20H,3-4H2,1-2H3,(H2,16,22)/q-1/t7-,13-,15+/m0/s1	334.30460	C15H16N3O6	CO[C@]12[C@H]3N[C@H]3CN1C1=C([C-]2COC(N)=O)C(=O)C(O)=C(C)C1=O	(1aS,8aR,8bS)-8-[(carbamoyloxy)methyl]-6-hydroxy-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-ide	SEDXDKBKHLUKRM-QWPQFENESA-N				pmid	17461583	21538548;	;formula	C15H16N3O6;	;metacyc	CPD-17520
chebi:82859				(R)-ethaboxam		InChI=1S/C14H16N4OS2/c1-3-9-12(21-14(18-9)16-4-2)13(19)17-10(8-15)11-6-5-7-20-11/h5-7,10H,3-4H2,1-2H3,(H,16,18)(H,17,19)/t10-/m1/s1	320.43300	CCNc1nc(CC)c(s1)C(=O)N[C@H](C#N)c1cccs1	N-[(R)-cyano(2-thienyl)methyl]-4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxamide	NQRFDNJEBWAUBL-SNVBAGLBSA-N	C14H16N4OS2		chebi:82857		pmid	16438788;	;formula	C14H16N4OS2
chebi:128691				(6R,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		ZSUKBHXIWPHONU-VWPQPMDRSA-N	C22H28N2O4S	CS(=O)(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4	InChI=1S/C22H28N2O4S/c1-29(27,28)23-13-19-22(20(15-25)24(19)21(26)14-23)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,13-15H2,1H3/t19-,20+,22-/m0/s1	416.536				lincs	LSM-40245;	;formula	C22H28N2O4S
chebi:104104				1-(4-phenylmethoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine		309.427	C1=CC=C(C=C1)COC2=CC=C(C=C2)CNCC3=CC=CS3	C19H19NOS	NBJSYTGLGDBHFD-UHFFFAOYSA-N	InChI=1S/C19H19NOS/c1-2-5-17(6-3-1)15-21-18-10-8-16(9-11-18)13-20-14-19-7-4-12-22-19/h1-12,20H,13-15H2				lincs	LSM-15462;	;formula	C19H19NOS
chebi:113600				1-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-cyclohexylurea		WHPNVWBFVYVCKA-FONBTEPMSA-N	C31H42N4O6	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	InChI=1S/C31H42N4O6/c1-20-15-35(21(2)18-36)30(37)25-14-24(33-31(38)32-23-7-5-4-6-8-23)10-12-26(25)41-29(20)17-34(3)16-22-9-11-27-28(13-22)40-19-39-27/h9-14,20-21,23,29,36H,4-8,15-19H2,1-3H3,(H2,32,33,38)/t20-,21+,29-/m0/s1	566.690				lincs	LSM-25032;	;formula	C31H42N4O6
chebi:85892				beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-Man-(1->6)-[beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc	GlcNAcb1-3Galb1-4GlcNAcb1-6(GlcNAcb1-3Galb1-4GlcNAcb1-2)Mana1-6(GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAc	C100H166N8O71	GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2(GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-6)Manalpha1-6(GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3)Manb1-4GlcNAcbeta1-4GlcNAc	N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	2616.39900	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-6(GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2)Manalpha1-6(GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3)Manb1-4GlcNAcbeta1-4GlcNAc	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	GlcNAcb1-3Galb1-4GlcNAcb1-2(GlcNAcb1-3Galb1-4GlcNAcb1-6)Mana1-6(GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAc	InChI=1S/C100H166N8O71/c1-23(121)101-45-65(141)76(38(16-116)155-87(45)152)169-92-50(106-28(6)126)67(143)80(40(18-118)164-92)173-98-75(151)84(177-100-86(70(146)56(132)34(12-112)162-100)179-94-52(108-30(8)128)69(145)79(42(20-120)166-94)172-97-74(150)83(60(136)37(15-115)161-97)176-91-48(104-26(4)124)64(140)55(131)33(11-111)158-91)61(137)44(167-98)22-154-99-85(178-93-51(107-29(7)127)68(144)78(41(19-119)165-93)171-96-73(149)82(59(135)36(14-114)160-96)175-90-47(103-25(3)123)63(139)54(130)32(10-110)157-90)71(147)57(133)43(168-99)21-153-88-49(105-27(5)125)66(142)77(39(17-117)163-88)170-95-72(148)81(58(134)35(13-113)159-95)174-89-46(102-24(2)122)62(138)53(129)31(9-109)156-89/h31-100,109-120,129-152H,9-22H2,1-8H3,(H,101,121)(H,102,122)(H,103,123)(H,104,124)(H,105,125)(H,106,126)(H,107,127)(H,108,128)/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70+,71+,72-,73-,74-,75+,76-,77-,78-,79-,80-,81+,82+,83+,84+,85+,86+,87?,88-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100-/m1/s1	LUHAZEANDKJTNI-RSPGEAQFSA-N				pmid	25568069;	;formula	C100H166N8O71
chebi:61002				[6)-alpha-D-GlcNAc-(1->4)-alpha-D-GalA-(1->3)-alpha-D-GlcNAc-(1->3)-beta-D-Qui4N(Ac-L-Asp)-(1->]n		[6)-alpha-D-GlcpNAc-(1->4)-alpha-D-GalpA-(1->3)-alpha-D-GlcpNAc-(1->3)-beta-D-Quip4N(Ac-L-Asp)-(1->]n	(C34H52N4O23)n				pmid	15145457;	;formula	(C34H52N4O23)n
chebi:106185				N-[[(2S,3S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)C(=O)CC3=CC=CC=C3)[C@@H](C)CO	C28H36N4O4	InChI=1S/C28H36N4O4/c1-20-17-32(21(2)19-33)28(35)24-14-23(12-9-13-30(3)4)16-29-27(24)36-25(20)18-31(5)26(34)15-22-10-7-6-8-11-22/h6-8,10-11,14,16,20-21,25,33H,13,15,17-19H2,1-5H3/t20-,21-,25+/m0/s1	492.611	RCWBPICPBWJXDU-STWLZBDKSA-N		chebi:22160		lincs	LSM-17546;	;formula	C28H36N4O4
chebi:6897		chebi:355221		metipranolol		Acetic acid 4-(2-hydroxy-3-isopropylamino-propoxy)-2,3,6-trimethyl-phenyl ester	Metipranolol	CC(C)NCC(O)COc1cc(C)c(OC(C)=O)c(C)c1C	metipranolol	(+-)-metipranolol	InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3	BQIPXWYNLPYNHW-UHFFFAOYSA-N	4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl acetate	metipranololum	C17H27NO4	309.40060		chebi:47622	chebi:35618	chebi:35533		wikipedia	Metipranolol;	;kegg	D02374	C07915;	;formula	C17H27NO4	309.40060;	;cas	22664-55-7;	;drugbank	DB01214;	;reaxys	2152010
chebi:80430				Delphinidin-3-(p-coumaroyl)-rutinoside-5-glucoside		InChI=1S/C42H46O23/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49)/p+1/t15-,26+,27+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1	C42H47O23	919.80880	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)\\C=C\\c1ccc(O)cc1	YLRJRFOZRJMCAN-HELXGBBCSA-O		chebi:71583		kegg	C16294;	;formula	C42H47O23
chebi:100975				N-[(2R,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide		IVUAVXPBXQRVFC-PNCHPQGNSA-N	InChI=1S/C23H32ClFN2O4S/c1-17(13-27(18(2)16-28)14-19-7-5-6-8-22(19)24)23(31-4)15-26(3)32(29,30)21-11-9-20(25)10-12-21/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18-,23+/m1/s1	C[C@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC	487.029	C23H32ClFN2O4S		chebi:35358		lincs	LSM-12348;	;formula	C23H32ClFN2O4S
chebi:28093		chebi:22913	chebi:3150		borneol		endo-2-camphanol	InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3	DTGKSKDOIYIVQL-UHFFFAOYSA-N	Borneol	154.24932	endo-2-bornanol	C10H18O	CC1(C)C2CCC1(C)C(O)C2	bornyl alcohol	Sumatra camphor	endo-2-hydroxycamphane	endo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol	Borneo camphor	1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol				beilstein	1903042;	;kegg	C01411;	;formula	C10H18O;	;gmelin	185292;	;cas	507-70-0;	;knapsack	C00003028
chebi:129194				(2R)-4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol		C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CC4CCOCC4)O	BFTPGHPTOTYTCQ-HEGQMBHGSA-N	InChI=1S/C25H36N2O3/c1-19(29)4-5-20-6-8-22(9-7-20)25-23-17-26(16-21-10-14-30-15-11-21)12-2-3-13-27(23)24(25)18-28/h6-9,19,21,23-25,28-29H,2-3,10-18H2,1H3/t19-,23+,24-,25-/m1/s1	412.566	C25H36N2O3				lincs	LSM-40745;	;formula	C25H36N2O3
chebi:64716				1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		PG	1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)	OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C8H12O10PR2		chebi:60523		formula	C8H12O10PR2;	;lipid_maps_instance	LMGP04010000
chebi:57985				S-inosyl-L-homocysteine zwitterion		InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1	[NH3+][C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C([O-])=O	385.39600	9-{5-S-[(3S)-3-azaniumyl-3-carboxylatopropyl]-5-thio-beta-D-ribofuranosyl}-9H-purin-6-ol	VNPWVMVYUSNFAW-WFMPWKQPSA-N	C14H19N5O6S				formula	C14H19N5O6S
chebi:89301				Triclosan sulfate		369.606	C12H7Cl3O5S	[5-chloro-2-(2,4-dichlorophenoxy)phenyl]oxidanesulfonic acid	InChI=1S/C12H7Cl3O5S/c13-7-1-3-10(9(15)5-7)19-11-4-2-8(14)6-12(11)20-21(16,17)18/h1-6H,(H,16,17,18)	ZPFYUMPBKRRSTR-UHFFFAOYSA-N	C=1(C=C(C=CC1OC=2C(=CC(=CC2)Cl)Cl)Cl)OS(O)(=O)=O		chebi:35618		hmdb	HMDB61387;	;pmid	22173800;	;formula	C12H7Cl3O5S
chebi:55486				carumonam		({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-({(2S,3S)-2-[(carbamoyloxy)methyl]-4-oxo-1-sulfoazetidin-3-yl}amino)-2-oxoethylidene]amino}oxy)acetic acid	carumonamum	carumonam	UIMOJFJSJSIGLV-JNHMLNOCSA-N	InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5-,8+/m1/s1	466.40400	C12H14N6O10S2	NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC(O)=O)\\c2csc(N)n2)C(=O)N1S(O)(=O)=O		chebi:50695		beilstein	5786139;	;kegg	D01560;	;formula	C12H14N6O10S2;	;cas	87638-04-8;	;patent	US4572801	EP93376;	;reaxys	5786139;	;pmid	3595259	3377459	3056245	3087280	3490467	1384868	3729358	3935396	3874598	4083866
chebi:111513				(beta-D-glucopyranosyloxymethyl)deoxyuridine		beta-Ghmu	C16H24N2O11	5-((Glucopyranosyloxy)methyl)uridine	dJ	420.369	C1=C(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(NC(N1[C@@H]3O[C@H](CO)[C@H](C3)O)=O)=O	LHASLBSEALHFGO-URARBOGNSA-N	(beta-D-glucosyloxymethyl)deoxyuridine	InChI=1S/C16H24N2O11/c19-3-8-7(21)1-10(28-8)18-2-6(14(25)17-16(18)26)5-27-15-13(24)12(23)11(22)9(4-20)29-15/h2,7-13,15,19-24H,1,3-5H2,(H,17,25,26)/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1	alpha-(beta-D-Glucopyranosyloxy)thymidine	beta-D-glucosyl-HOMedU	2'-deoxy-5-[(beta-D-glucopyranosyloxy)methyl]uridine	5-(beta-D-glucopyranosyloxymethyl)-2'-deoxyuridine		chebi:19255	chebi:22798		cas	53910-96-6;	;pmid	19136460	18729733;	;formula	C16H24N2O11;	;reaxys	6830477
chebi:92838				2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetic acid		MXWICZOXPUWAHY-OAHLLOKOSA-N	C19H23NO6	361.390	InChI=1S/C19H23NO6/c21-15(13-25-16-4-2-1-3-5-16)12-20-10-11-24-17-6-8-18(9-7-17)26-14-19(22)23/h1-9,15,20-21H,10-14H2,(H,22,23)/t15-/m1/s1	C1=CC=C(C=C1)OC[C@@H](CNCCOC2=CC=C(C=C2)OCC(=O)O)O		chebi:25384		lincs	LSM-3063;	;formula	C19H23NO6
chebi:15861		chebi:27103	chebi:9689	chebi:15259		trichodiene		CC1=CC[C@](C)(CC1)[C@@]1(C)CCCC1=C	InChI=1S/C15H24/c1-12-7-10-14(3,11-8-12)15(4)9-5-6-13(15)2/h7H,2,5-6,8-11H2,1,3-4H3/t14-,15+/m1/s1	1,4-dimethyl-4-(1-methyl-2-methylenecyclopentyl)cyclohexene	(4S)-1,4-dimethyl-4-[(1S)-1-methyl-2-methylidenecyclopentyl]cyclohexene	Trichodiene	trichodiene	YFLSTROSSKYYNK-CABCVRRESA-N	C15H24	204.35106				cas	28624-60-4;	;kegg	C01860;	;knapsack	C00012601;	;formula	C15H24;	;lipid_maps_instance	LMPR0103180001
chebi:17594		chebi:5793	chebi:24645	chebi:14416		hydroquinone		hydroquinone	p-Benzenediol	C6H6O2	QIGBRXMKCJKVMJ-UHFFFAOYSA-N	1,4-Dihydroxybenzene	Quinol	Oc1ccc(O)cc1	Eldoquin	InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H	1,4-Benzenediol	Benzene-1,4-diol	4-Hydroxyphenol	Hydroquinone	110.11064	p-Hydroquinone	benzene-1,4-diol	p-hydroxyphenol		chebi:17701		wikipedia	Hydroquinone;	;um-bbd_compid	c0091;	;kegg	D00073	C00530	C15603;	;formula	C6H6O2;	;beilstein	605970;	;metacyc	HYDROQUINONE;	;knapsack	C00002656;	;pmid	24407054	1395635	19148301	11170505	15894107	12213471	24858384	15618234	25586344	1899343;	;cas	123-31-9;	;hmdb	HMDB02434;	;gmelin	2742;	;reaxys	605970
chebi:26607				saturated fatty acid		saturated fatty acids	SFA	saturated fatty acid	SFAs		chebi:35366		pmid	19763019	20237329	16492686
chebi:90797				19-hydroxyprostaglandin H2(1-)		MTVPUJQVDLAVML-AHYYGCRPSA-M	InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-19(17)26-25-18)9-4-2-3-5-10-20(23)24/h2,4,11-12,14-19,21-22H,3,5-10,13H2,1H3,(H,23,24)/p-1/b4-2-,12-11+/t14?,15-,16+,17+,18-,19+/m0/s1	19-hydroxyprostaglandin H2	C20H31O6	C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCC(C)O)O)C/C=C\\CCCC(=O)[O-]	(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3,7-dihydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl}hept-5-enoate	367.457		chebi:62933	chebi:59326		formula	C20H31O6
chebi:119151				2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(1-methyl-4-imidazolyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide		RYZOUXVVIYMMJY-BHDDXSALSA-N	C24H26N4O5S	CN1C=C(N=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	InChI=1S/C24H26N4O5S/c1-28-14-24(25-16-28)34(31,32)27-21-12-11-20(33-22(21)15-29)13-23(30)26-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-12,14,16,20-22,27,29H,13,15H2,1H3,(H,26,30)/t20-,21+,22+/m0/s1	482.554				lincs	LSM-30600;	;formula	C24H26N4O5S
chebi:65528				bruceanol F		(11beta,12alpha,15beta(E))-15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-2,11,12-trihydroxy-1,16-dioxo-picras-2-en-21-oic acid methyl ester	C28H36O11	COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)\\C=C(/C)C(C)C)C(=O)O[C@@H]3C[C@H]1[C@H](C)C=C(O)C(=O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	methyl (11beta,12alpha,15beta)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-2,11,12-trihydroxy-1,16-dioxo-13,20-epoxypicras-2-en-21-oate	548.57880	PCKQDAAUYVCTJJ-XYGKKIDYSA-N	InChI=1S/C28H36O11/c1-11(2)12(3)8-17(30)39-19-21-27-10-37-28(21,25(35)36-6)23(33)18(31)20(27)26(5)14(9-16(27)38-24(19)34)13(4)7-15(29)22(26)32/h7-8,11,13-14,16,18-21,23,29,31,33H,9-10H2,1-6H3/b12-8+/t13-,14+,16-,18-,19-,20-,21-,23+,26+,27-,28+/m1/s1		chebi:51702	chebi:25248	chebi:33823	chebi:18946	chebi:37407		cas	101910-72-9;	;pmid	8133299;	;formula	C28H36O11
chebi:69110				withalongolide E		InChI=1S/C29H42O8/c1-13-8-20(36-26(34)16(13)12-30)14(2)17-6-7-18-15-9-23-29(37-23)25(33)21(35-5)10-22(32)28(29,4)24(15)19(31)11-27(17,18)3/h14-15,17-21,23-25,30-31,33H,6-12H2,1-5H3/t14-,15-,17+,18-,19-,20+,21-,23+,24+,25-,27+,28+,29-/m0/s1	C29H42O8	518.63900	CO[C@H]1CC(=O)[C@]2(C)[C@H]3[C@@H](O)C[C@]4(C)[C@H](CC[C@H]4[C@@H]3C[C@H]3O[C@@]23[C@H]1O)[C@H](C)[C@H]1CC(C)=C(CO)C(=O)O1	(3beta,4beta,5beta,6beta,11beta,22R)-4,11,27-trihydroxy-3-methoxy-5,6:22,26-diepoxyergost-24-ene-1,26-dione	JQCUJCHQCVDHTF-OAWRJLTLSA-N		chebi:15734	chebi:35681	chebi:32955	chebi:74716	chebi:18946		reaxys	22217712;	;formula	C29H42O8;	;pmid	22098611
chebi:69679				Isochamanetin		(2S)-5,7-Dihydroxy-6-(2-hydroxybenzyl)-2-phenyl-2,3-dihydro-4H-chromen-4-one	C22H18O5	InChI=1S/C22H18O5/c23-16-9-5-4-8-14(16)10-15-17(24)11-20-21(22(15)26)18(25)12-19(27-20)13-6-2-1-3-7-13/h1-9,11,19,23-24,26H,10,12H2/t19-/m0/s1	Oc1ccccc1Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccccc1	KSBALECVCJXYHU-IBGZPJMESA-N	362.37530				pmid	21973101;	;formula	C22H18O5
chebi:73950				dTDP-alpha-D-fucose		thymidine 5'-[3-(alpha-D-fucopyranosyl) dihydrogen diphosphate]	thymidine 5'-[3-(6-deoxy-alpha-D-galactopyranosyl) dihydrogen diphosphate]	ZOSQFDVXNQFKBY-FQLHZTMTSA-N	dTDP-D-fucose	dTDP-alpha-D-Fucp	InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1	548.32960	dTDP-alpha-D-Fuc	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O	dTDP-alpha-D-fucopyranose	C16H26N2O15P2		chebi:17510		pdbechem	1JB;	;kegg	C07277;	;formula	C16H26N2O15P2;	;reaxys	22257339;	;pmid	17202151	10358040	15977277	19019146;	;metacyc	DTDP-D-FUCOSE
chebi:15824		chebi:12923	chebi:4118	chebi:20929		D-fructose		Laevulose	180.15588	C6H12O6	D-arabino-Hexulose	D-Fru	D-arabino-hex-2-ulose	Fruit sugar	Levulose	D-laevulose	D-fructose		chebi:28757		pdbechem	FRU;	;kegg	C00095;	;hmdb	HMDB00660;	;formula	C6H12O6;	;cas	57-48-7;	;metacyc	FRU;	;pmid	22735334
chebi:130847				(6R,7S,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		338.444	C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CNCC(=O)N4[C@H]3CO	XPSHGEXNPFHUTP-ZJOUEHCJSA-N	InChI=1S/C21H26N2O2/c24-14-19-21(18-12-22-13-20(25)23(18)19)17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h8-11,15,18-19,21-22,24H,1-5,12-14H2/t18-,19-,21-/m0/s1	C21H26N2O2				lincs	LSM-42396;	;formula	C21H26N2O2
chebi:28940		chebi:23170	chebi:10008	chebi:46283		calciol		(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol	vitamin D3	CC	Vitamin D3	Delta-D	(+)-vitamin D3	InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1	QYSXJUFSXHHAJI-YRZJJWOYSA-N	384.63766	activated 7-dehydrocholesterol	calciol	[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)C	Cholecalciferol	colecalciferol	(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol	(5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-trien-3-ol	(1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL	C27H44O	oleovitamin D3		chebi:35681		wikipedia	Cholecalciferol;	;pdbechem	VD3;	;kegg	D00188	C05443;	;formula	C27H44O;	;lipid_maps_instance	LMST03020000	LMST03020001;	;beilstein	2339331;	;reaxys	2339331;	;cas	67-97-0;	;hmdb	HMDB00876;	;gmelin	1267613;	;drugbank	DB00169;	;pmid	17156784	15876428	23964472	19817701	9627702
chebi:16730		chebi:3604	chebi:23107	chebi:13966		chloramphenicol 3-acetate		(2R,3R)-2-[(dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl acetate	365.16600	VVOIFRARHIZCJD-GHMZBOCLSA-N	InChI=1S/C13H14Cl2N2O6/c1-7(18)23-6-10(16-13(20)12(14)15)11(19)8-2-4-9(5-3-8)17(21)22/h2-5,10-12,19H,6H2,1H3,(H,16,20)/t10-,11-/m1/s1	Chloramphenicol 3-acetate	chloramphenicol 3-acetate	CC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O	C13H14Cl2N2O6		chebi:47622		kegg	C03601;	;formula	C13H14Cl2N2O6
chebi:35764				pentetate(1-)		392.33870	H4dtpa	InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-1	QPCDCPDFJACHGM-UHFFFAOYSA-M	OC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC([O-])=O)CC(O)=O	H4dtpa(-)	(bis{2-[bis(carboxymethyl)amino]ethyl}amino)acetate	tetrahydrogen diethylenetriaminepentaacetate	C14H22N3O10		chebi:35755		formula	C14H22N3O10
chebi:53351				chromium(3+) trichloride		Chromium chloride	Puratronic chromium chloride	Chromium trichloride	[Cl-].[Cl-].[Cl-].[Cr+3]	anhydrous chromium(III) chloride	Chromic chloride	Chromium(III) chloride	Trichlorochromium	CrCl3	Cl3Cr	InChI=1S/3ClH.Cr/h3*1H;/q;;;+3/p-3	chromium(3+) trichloride	158.35500	QSWDMMVNRMROPK-UHFFFAOYSA-K				wikipedia	Chromium(III)_chloride;	;formula	Cl3Cr;	;gmelin	130477	1890	532690;	;cas	39345-92-1	10025-73-7;	;patent	CN101863755	CN101632832	CN101473776	CN101456852;	;pmid	1254974	16349963	1108802	19013231	670731	5112173	20237381	7351481;	;reaxys	3903065
chebi:52609				N'-acetyl-2-aminobenzohydrazide		DASNIOAINRBXFR-UHFFFAOYSA-N	N-acetylaminobenzhydrazidate	N-acetylaminobenzhydrazine	H4aahz	InChI=1S/C9H11N3O2/c1-6(13)11-12-9(14)7-4-2-3-5-8(7)10/h2-5H,10H2,1H3,(H,11,13)(H,12,14)	N-acetylaminobenzhydrazide	CC(=O)NNC(=O)c1ccccc1N	C9H11N3O2	193.20250	N'-acetyl-2-aminobenzohydrazide		chebi:35363		beilstein	2973072;	;formula	C9H11N3O2
chebi:32973				2-nitrobenzene-1,3,5-triol		Oc1cc(O)c(c(O)c1)[N+]([O-])=O	171.10760	InChI=1S/C6H5NO5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H	QSVQZFVXAUGEMT-UHFFFAOYSA-N	2-nitrophloroglucinol	C6H5NO5	2-nitrobenzene-1,3,5-triol				beilstein	1963331;	;cas	16600-92-3;	;formula	C6H5NO5
chebi:69702				griffithane C		1-(4,5-dihydroxy-2-methoxyphenyl)-3-(3,4-dimethoxyphenyl)propane	C18H22O5	InChI=1S/C18H22O5/c1-21-16-8-7-12(9-18(16)23-3)5-4-6-13-10-14(19)15(20)11-17(13)22-2/h7-11,19-20H,4-6H2,1-3H3	4-[3-(3,4-dimethoxyphenyl)propyl]-5-methoxybenzene-1,2-diol	KKEWRDFFOCYCGG-UHFFFAOYSA-N	318.36430	COc1ccc(CCCc2cc(O)c(O)cc2OC)cc1OC		chebi:51681		pmid	21919533;	;formula	C18H22O5;	;reaxys	21975541
chebi:112601				1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea		C28H37N7O5	WYPGSQIBOYUSAK-OTPAQWSUSA-N	551.638	InChI=1S/C28H37N7O5/c1-20-15-35(21(2)18-36)27(37)11-7-13-34-16-23(31-32-34)19-39-25(20)17-33(3)28(38)30-22-8-6-9-24(14-22)40-26-10-4-5-12-29-26/h4-6,8-10,12,14,16,20-21,25,36H,7,11,13,15,17-19H2,1-3H3,(H,30,38)/t20-,21-,25+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-24011;	;formula	C28H37N7O5
chebi:114817				(2R,3R,3aS,9bS)-N-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-1-[oxo(3-pyridinyl)methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C1[C@@H]2[C@H]([C@@H](N([C@@H]2C3=CC=CC(=O)N31)C(=O)C4=CN=CC=C4)C(=O)NCC5=CC=C(C=C5)F)CO	C25H23FN4O4	InChI=1S/C25H23FN4O4/c26-17-8-6-15(7-9-17)11-28-24(33)23-19(14-31)18-13-29-20(4-1-5-21(29)32)22(18)30(23)25(34)16-3-2-10-27-12-16/h1-10,12,18-19,22-23,31H,11,13-14H2,(H,28,33)/t18-,19-,22+,23-/m1/s1	462.474	UPOVAPIOUWKYFQ-PJIZGREPSA-N		chebi:22475		lincs	LSM-26279;	;formula	C25H23FN4O4
chebi:31404				Citric acid monohydrate		YASYEJJMZJALEJ-UHFFFAOYSA-N	Citric acid monohydrate	C6H8O7.H2O	O.OC(=O)CC(O)(CC(O)=O)C(O)=O	InChI=1S/C6H8O7.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2	210.139				cas	5949-29-1;	;kegg	C12649	D01222;	;formula	C6H8O7.H2O
chebi:96967				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		CUSMSBFNEHNGNQ-JWZKTCGFSA-N	C29H39N5O4	521.652	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@H](C)CO	InChI=1S/C29H39N5O4/c1-22-17-33(23(2)20-35)29(36)10-7-15-34-25(16-30-31-34)21-37-28(22)19-32(3)18-24-11-13-27(14-12-24)38-26-8-5-4-6-9-26/h4-6,8-9,11-14,16,22-23,28,35H,7,10,15,17-21H2,1-3H3/t22-,23+,28-/m0/s1		chebi:35618		lincs	LSM-8346;	;formula	C29H39N5O4
chebi:121949				1-(2-fluorophenyl)-5-[[4-(4-morpholinyl)anilino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione		CWPOAFZREJLIBY-UHFFFAOYSA-N	InChI=1S/C21H19FN4O3S/c22-17-3-1-2-4-18(17)26-20(28)16(19(27)24-21(26)30)13-23-14-5-7-15(8-6-14)25-9-11-29-12-10-25/h1-8,13,23H,9-12H2,(H,24,27,30)	426.466	C1COCCN1C2=CC=C(C=C2)NC=C3C(=O)NC(=S)N(C3=O)C4=CC=CC=C4F	C21H19FN4O3S				lincs	LSM-33392;	;formula	C21H19FN4O3S
chebi:68311				epivittatine Trifluoroacetic acid		385.33440	C18H18F3NO5	OC(=O)C(F)(F)F.[H][C@]12C[C@@H](O)C=C[C@@]11CCN2Cc2cc3OCOc3cc12	InChI=1S/C16H17NO3.C2HF3O2/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13;3-2(4,5)1(6)7/h1-2,5,7,11,15,18H,3-4,6,8-9H2;(H,6,7)/t11-,15-,16-;/m0./s1	RNFWKMVEAZEOII-SMUSPENPSA-N				pmid	21314165;	;formula	C18H18F3NO5
chebi:120457				2-bromo-N'-[(3-chlorophenyl)-oxomethyl]benzohydrazide		C14H10BrClN2O2	InChI=1S/C14H10BrClN2O2/c15-12-7-2-1-6-11(12)14(20)18-17-13(19)9-4-3-5-10(16)8-9/h1-8H,(H,17,19)(H,18,20)	353.598	AHGMTMVXQPAUJV-UHFFFAOYSA-N	C1=CC=C(C(=C1)C(=O)NNC(=O)C2=CC(=CC=C2)Cl)Br				lincs	LSM-31900;	;formula	C14H10BrClN2O2
chebi:37858				sulfenic acid		[H]OS[H]	InChI=1S/H2OS/c1-2/h1-2H	sulphenic acid	[SH(OH)]	sulfenic acid	HSOH	Sulfensaeure	RVEZZJVBDQCTEF-UHFFFAOYSA-N	H2OS	sulfanol	hydridohydroxidosulfur	50.08128				gmelin	672;	;formula	H2OS
chebi:50381				miglustat		N-butyl-1-deoxynojirimycin	Zavesca	BuDNJ	n-Butyl deoxynojirimycin	N-Butylmoranoline	UQRORFVVSGFNRO-UTINFBMNSA-N	miglustat	CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1	(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol	C10H21NO4	miglustatum	219.27808	SC-48334	NB-DNJ	Butyldeoxynojirimycin	N-(n-Butyl)deoxynojirimycin				cas	72599-27-0;	;drugbank	DB00419;	;kegg	D05032;	;beilstein	5862029;	;formula	C10H21NO4
chebi:101110				3-methoxy-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		455.548	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C25H33N3O5/c1-16-13-26-17(2)15-33-22-10-9-19(12-21(22)25(30)28(3)14-23(16)32-5)27-24(29)18-7-6-8-20(11-18)31-4/h6-12,16-17,23,26H,13-15H2,1-5H3,(H,27,29)/t16-,17+,23-/m0/s1	C25H33N3O5	OOHQDHOXZWVAAU-MFEFFIJZSA-N		chebi:24995		lincs	LSM-12479;	;formula	C25H33N3O5
chebi:37647				xanthone		196.20142	9-xanthenone	diphenylene ketone oxide	dibenzo-gamma-pyrone	InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H	9-oxoxanthene	C13H8O2	Genicide	xanthenone	9H-xanthen-9-one	benzophenone oxide	O=c1c2ccccc2oc2ccccc12	9-xanthone	JNELGWHKGNBSMD-UHFFFAOYSA-N		chebi:51149		wikipedia	Xanthone;	;beilstein	140443;	;formula	C13H8O2;	;gmelin	166003;	;cas	90-47-1;	;reaxys	140443
chebi:115738				2-methoxy-6-[[(1-propyl-5-benzimidazolyl)amino]methyl]phenol		CCCN1C=NC2=C1C=CC(=C2)NCC3=C(C(=CC=C3)OC)O	311.379	LTVSJAQANUCADC-UHFFFAOYSA-N	C18H21N3O2	InChI=1S/C18H21N3O2/c1-3-9-21-12-20-15-10-14(7-8-16(15)21)19-11-13-5-4-6-17(23-2)18(13)22/h4-8,10,12,19,22H,3,9,11H2,1-2H3		chebi:51683		lincs	LSM-27195;	;formula	C18H21N3O2
chebi:16230		chebi:2080	chebi:12140	chebi:20592		5-hydroxypentanoate		OCCCCC([O-])=O	5-hydroxyvalerate	C5H9O3	5-Hydroxypentanoate	PHOJOSOUIAQEDH-UHFFFAOYSA-M	InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/p-1	117.12316	5-hydroxypentanoate		chebi:36059		kegg	C02804;	;reaxys	3661453;	;formula	C5H9O3
chebi:32833				threoninium		C4H10NO3	threonine cation	rel-(1R,2S)-1-carboxy-2-hydroxypropan-1-aminium	threoninium				formula	C4H10NO3
chebi:64318				ergotamine		(5'alpha)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman	XCGSFFUVFURLIX-VFGNJEKYSA-N	12'-hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione	(5'alpha)-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione	Gynergen	ergotaminum	InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1	ergotamina	Ergotamin	12'-Hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione	581.66150	[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc5ccccc5)C(=O)N5CCC[C@@]25[H])C1=O)c34	ergotamine	C33H35N5O5				wikipedia	Ergotamine;	;cas	113-15-5;	;kegg	C07544	D07906;	;formula	C33H35N5O5;	;beilstein	78890;	;drugbank	DB00696;	;pmid	12463275	21512122	12525272	21879189	21181611	10611116	10560569	24035295	8825693	22417229	21878097	22441761	22414189	23243949	9009470	22444161	22446707	9032799	11386387	12558771	22347148;	;reaxys	78890
chebi:38682		chebi:29363	chebi:34592	chebi:49730		bromoform		TRIBROMOMETHANE	Tribromomethane	[H]C(Br)(Br)Br	DIKBFYAXUHHXCS-UHFFFAOYSA-N	bromoform	InChI=1S/CHBr3/c2-1(3)4/h1H	252.73064	CHBr3	Bromoform	methyl tribromide	Tribrommethan				cas	75-25-2;	;pdbechem	MBR;	;kegg	C14707;	;formula	252.73064	CHBr3;	;gmelin	49500;	;beilstein	1731048
chebi:52315				rhodamine 110		MYIOYATURDILJN-UHFFFAOYSA-N	3,6-diamino-9-(2-carboxyphenyl)xanthenium chloride	[Cl-].Nc1ccc2c(-c3ccccc3C(O)=O)c3ccc(N)cc3[o+]c2c1	InChI=1S/C20H14N2O3.ClH/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;/h1-10H,21-22H2;1H	C20H15ClN2O3	366.79800	Rh110				cas	13558-31-1;	;beilstein	4631860;	;formula	C20H15ClN2O3
chebi:38949				sulprofos		O-ethyl O-[4-(methylsulfanyl)phenyl] S-propyl dithiophosphate	InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3	Sulprophos	O-Ethyl O-(4-(methylthio)phenyl)phosphorodithioic acid S-propyl ester	CCCSP(=S)(OCC)Oc1ccc(SC)cc1	C12H19O2PS3	Mercaprophos	JXHJNEJVUNHLKO-UHFFFAOYSA-N	Merpafos	Mercaprofos	322.44982	O-ethyl O-[4-(methylsulfanyl)phenyl] S-propyl phosphorodithioate				beilstein	1990231;	;cas	35400-43-2;	;kegg	C19016;	;formula	C12H19O2PS3
chebi:100063				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		488.645	InChI=1S/C25H36N4O4S/c1-6-7-23(30)27-19-8-9-21-20(12-19)25(31)28(4)14-22(32-5)17(2)13-29(18(3)16-33-21)15-24-26-10-11-34-24/h8-12,17-18,22H,6-7,13-16H2,1-5H3,(H,27,30)/t17-,18+,22+/m1/s1	LLNFNSHBDLACGS-FGSXEWAUSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C	C25H36N4O4S		chebi:24995		lincs	LSM-11442;	;formula	C25H36N4O4S
chebi:110226				2-[(1R,3R,4aS,9aR)-6-[[(4-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)F)CO)CC(=O)O	416.400	C21H21FN2O6	InChI=1S/C21H21FN2O6/c22-11-1-3-12(4-2-11)23-21(28)24-13-5-6-17-15(7-13)16-8-14(9-19(26)27)29-18(10-25)20(16)30-17/h1-7,14,16,18,20,25H,8-10H2,(H,26,27)(H2,23,24,28)/t14-,16+,18-,20-/m1/s1	MPRUPAINZQILBH-IHMNZUQTSA-N				lincs	LSM-21675;	;formula	C21H21FN2O6
chebi:38346				trioxidotritantalate(1-)		O1[Ta]23O[Ta-]22O[Ta]132	InChI=1S/3O.3Ta/q;;;;;-1	590.84190	NZMLDFQIYMVYFA-UHFFFAOYSA-N	O3Ta3	tri-mu-oxido-triangulo-tritantalate(3Ta--Ta)(1-)	[Ta3O3](-)	Ta3O3(-)				formula	O3Ta3
chebi:114060				N-[[(2R,3R)-8-(3-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclobutanecarboxamide		469.549	InChI=1S/C26H32FN3O4/c1-16-13-30(17(2)15-31)26(33)22-11-20(19-8-5-9-21(27)10-19)12-28-24(22)34-23(16)14-29(3)25(32)18-6-4-7-18/h5,8-12,16-18,23,31H,4,6-7,13-15H2,1-3H3/t16-,17+,23+/m1/s1	BTFHKXNDUYKHCV-DGGJZMOXSA-N	C26H32FN3O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@H]1CN(C)C(=O)C4CCC4)[C@@H](C)CO				lincs	LSM-25492;	;formula	C26H32FN3O4
chebi:105365				4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylthiazole		NZODDNKEPZILBV-UHFFFAOYSA-N	InChI=1S/C13H13NO2S/c1-9-14-11(8-17-9)10-3-4-12-13(7-10)16-6-2-5-15-12/h3-4,7-8H,2,5-6H2,1H3	247.314	CC1=NC(=CS1)C2=CC3=C(C=C2)OCCCO3	C13H13NO2S				lincs	LSM-16728;	;formula	C13H13NO2S
chebi:114521				N-[5-acetyl-6-[2-(dimethylamino)ethenyl]-2-oxo-3-pyranyl]-3-(trifluoromethyl)benzamide		CC(=O)C1=C(OC(=O)C(=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)C=CN(C)C	InChI=1S/C19H17F3N2O4/c1-11(25)14-10-15(18(27)28-16(14)7-8-24(2)3)23-17(26)12-5-4-6-13(9-12)19(20,21)22/h4-10H,1-3H3,(H,23,26)	C19H17F3N2O4	394.345	UQFKNUUKMYSGSY-UHFFFAOYSA-N				lincs	LSM-25982;	;formula	C19H17F3N2O4
chebi:124047				1-[[(3S,9R,10S)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		RSKGZFLSRBPJST-SODQHWRNSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	InChI=1S/C33H55N5O6/c1-22(2)34-33(42)37(6)20-30-23(3)19-38(24(4)21-39)31(40)28-18-27(36-32(41)35-26-13-8-7-9-14-26)15-16-29(28)44-25(5)12-10-11-17-43-30/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,34,42)(H2,35,36,41)/t23-,24+,25-,30-/m0/s1	C33H55N5O6	617.821		chebi:24995		lincs	LSM-35489;	;formula	C33H55N5O6
chebi:65377				aiphanol		C25H24O8	KDMFHGGHQLUIRH-OOODPRFPSA-N	452.45330	COc1cc(cc(OC)c1O)[C@H]1Oc2cc(ccc2O[C@@H]1CO)\\C=C\\c1cc(O)cc(O)c1	InChI=1S/C25H24O8/c1-30-21-10-16(11-22(31-2)24(21)29)25-23(13-26)32-19-6-5-14(9-20(19)33-25)3-4-15-7-17(27)12-18(28)8-15/h3-12,23,25-29H,13H2,1-2H3/b4-3+/t23-,25-/m1/s1	(+)-aiphanol	5-{(E)-2-[(2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl}benzene-1,3-diol		chebi:35618		pmid	11440571	12956057;	;formula	C25H24O8;	;reaxys	8952721
chebi:116262				[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-[(2R,4R)-4-(1-benzothiophen-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone		InChI=1S/C34H34N2O6S/c37-19-23-5-7-24(8-6-23)20-39-33-17-26(28-21-43-32-4-2-1-3-27(28)32)16-31(42-33)34(38)36-13-11-35(12-14-36)18-25-9-10-29-30(15-25)41-22-40-29/h1-10,15-16,21,26,33,37H,11-14,17-20,22H2/t26-,33+/m0/s1	CYKOLZWTLFGEPE-OOOSNSGVSA-N	C34H34N2O6S	598.711	C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)C4=C[C@@H](C[C@@H](O4)OCC5=CC=C(C=C5)CO)C6=CSC7=CC=CC=C76				lincs	LSM-27717;	;formula	C34H34N2O6S
chebi:60039		chebi:58054		L-proline zwitterion		[O-]C(=O)[C@@H]1CCC[NH2+]1	C5H9NO2	(2S)-pyrrolidinium-2-carboxylate	L-proline	ONIBWKKTOPOVIA-BYPYZUCNSA-N	115.13050	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1				metacyc	PRO;	;formula	C5H9NO2	115.13050
chebi:37328				phosphatidylinositol bisphosphate		phosphatidylinositol bisphosphates		chebi:28765		formula	
chebi:28369		chebi:18586	chebi:239		(5-L-Glutamyl)-L-glutamine		C7H12O3	(5-L-glutamyl)-L-glutamine	(5-L-Glutamyl)-L-glutamine		chebi:18584		kegg	C05283;	;formula	C7H12O3
chebi:95742				3-fluoro-N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)C3=CC(=CC=C3)F)[C@H](C)CO	InChI=1S/C28H34FN3O4/c1-18(2)8-6-9-21-12-24-26(30-14-21)36-25(19(3)15-32(28(24)35)20(4)17-33)16-31(5)27(34)22-10-7-11-23(29)13-22/h7,10-14,18-20,25,33H,8,15-17H2,1-5H3/t19-,20+,25+/m0/s1	495.587	DGMJKRBCRMVRNT-WZOHSFFVSA-N	C28H34FN3O4				lincs	LSM-7121;	;formula	C28H34FN3O4
chebi:39997				3-methyl-1,3-oxazolidin-2-one		[H]C([H])([H])N1C(=O)OC([H])([H])C1([H])[H]	3-methyl-1,3-oxazolidin-2-one	101.10392	InChI=1S/C4H7NO2/c1-5-2-3-7-4(5)6/h2-3H2,1H3	3-METHYL-1,3-OXAZOLIDIN-2-ONE	VWIIJDNADIEEDB-UHFFFAOYSA-N	C4H7NO2				pdbechem	3MO;	;formula	C4H7NO2
chebi:109893				1-[[(4S,5S)-8-(2-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		C25H34FN3O5S	YZGVRROAGSWMNC-YZZKKUAISA-N	CCCNC(=O)N(C)C[C@@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=CC=C3F)[C@H](C)CO)C	InChI=1S/C25H34FN3O5S/c1-5-12-27-25(31)28(4)15-23-17(2)14-29(18(3)16-30)35(32,33)24-11-10-19(13-22(24)34-23)20-8-6-7-9-21(20)26/h6-11,13,17-18,23,30H,5,12,14-16H2,1-4H3,(H,27,31)/t17-,18+,23+/m0/s1	507.620				lincs	LSM-21321;	;formula	C25H34FN3O5S
chebi:8178				Phyllanthostatin A		KQSAUOPDQAYSSQ-GPXXLQEOSA-N	InChI=1S/C29H30O13/c1-13(31)38-11-16-6-15-8-19(36-2)20(37-3)9-17(15)23(14-4-5-18-21(7-14)40-12-39-18)24(16)28(35)42-29-27(34)26(33)25(32)22(10-30)41-29/h4-9,22,25-27,29-30,32-34H,10-12H2,1-3H3/t22-,25-,26+,27-,29+/m1/s1	C29H30O13	Phyllanthostatin A	586.542	COc1cc2cc(COC(C)=O)c(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc4OCOc4c3)c2cc1OC				cas	119767-19-0;	;kegg	C10870;	;knapsack	C00002618;	;formula	C29H30O13
chebi:83606				fenticonazole nitrate		C24H21Cl2N3O4S	O[N+]([O-])=O.Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1	rac-1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]-1H-imidazole nitrate	518.41200	alpha-(2,4-Dichlorophenyl)-beta,N-imidazolylethyl-4-phenylthiobenzyl ether nitrate	fenticonazole mononitrate	(+-)-1-(2,4-Dichloro-beta-((p-(phenylthio)benzyl)oxy)phenethyl)imidazole mononitrate	InChI=1S/C24H20Cl2N2OS.HNO3/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20;2-1(3)4/h1-14,17,24H,15-16H2;(H,2,3,4)	Lomexin	FJNRUWDGCVDXLU-UHFFFAOYSA-N				wikipedia	Fenticonazole;	;kegg	D02583;	;formula	C24H21Cl2N3O4S;	;cas	73151-29-8;	;patent	CN101863808	CN101474168	CN101288661	CN101313904;	;pmid	2019858	12017948	8704823	9273113	15216954;	;reaxys	6564060
chebi:84414				hexadecanoyl-AMP		palmitoyl-AMP	C26H44N5O8P	5'-O-[hydroxy(hexadecanoyloxy)phosphoryl]adenosine	CMRDSXPYXCUXMI-VJUOEERUSA-N	InChI=1S/C26H44N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(32)39-40(35,36)37-16-19-22(33)23(34)26(38-19)31-18-30-21-24(27)28-17-29-25(21)31/h17-19,22-23,26,33-34H,2-16H2,1H3,(H,35,36)(H2,27,28,29)/t19-,22-,23-,26-/m1/s1	585.63000	hexadecanoyl adenylate	palmitoyl adenylate	CCCCCCCCCCCCCCCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12		chebi:83621		reaxys	73604;	;formula	C26H44N5O8P
chebi:90798				L-erythrulose 4-phosphate(2-)		C4H7O7P	WUVPHPUDYOVMOE-BYPYZUCNSA-L	InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h4-5,7H,1-2H2,(H2,8,9,10)/p-2/t4-/m0/s1	O(C[C@@H](C(CO)=O)O)P([O-])(=O)[O-]	(2S)-2,4-dihydroxy-3-oxobutyl phosphate	198.068	L-erythrulose 4-phosphate				formula	C4H7O7P
chebi:68149				(+)-Preisocalamenediol		220.35050	(2S,5E)-2-Isopropyl-5-methyl-9-methylene-5-cyclodecen-1-one	C15H24O	InChI=1S/C15H24O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,11,14H,4-5,7-10H2,1-3H3/b12-6+/t14-/m0/s1	CC(C)[C@@H]1CC\\C(C)=C\\CCC(=C)CC1=O	QTFJNWQFKJITEE-CYIWUNGXSA-N				pmid	21563811;	;formula	C15H24O
chebi:33192				sodium cyanide		CNNa	[Na]C#N	sodium cyanide	Natriumcyanid	49.00721	NaCN	Natriumzyanid	InChI=1S/CN.Na/c1-2;	cyanide of sodium	RTVFYQXEHKQMKO-UHFFFAOYSA-N				cas	143-33-9;	;beilstein	3587243;	;kegg	C18673;	;gmelin	1041163;	;formula	CNNa
chebi:98964				N-[(2S,4aR,12aR)-2-[2-[(1,3-dimethyl-4-pyrazolyl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide		C28H30FN5O5	CC1=NN(C=C1NC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=CC(=CC=C5)F)C(=O)N3C)C	LLFGMIFPADLUOD-ZWSUVBHBSA-N	535.568	InChI=1S/C28H30FN5O5/c1-16-22(14-33(2)32-16)31-26(35)13-20-8-9-23-25(39-20)15-38-24-10-7-19(12-21(24)28(37)34(23)3)30-27(36)17-5-4-6-18(29)11-17/h4-7,10-12,14,20,23,25H,8-9,13,15H2,1-3H3,(H,30,36)(H,31,35)/t20-,23+,25-/m0/s1				lincs	LSM-10343;	;formula	C28H30FN5O5
chebi:124081				1-(4-fluorophenyl)-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		InChI=1S/C29H34FN5O4/c1-19-15-35(20(2)18-36)28(37)25-14-24(33-29(38)32-23-6-4-22(30)5-7-23)8-9-26(25)39-27(19)17-34(3)16-21-10-12-31-13-11-21/h4-14,19-20,27,36H,15-18H2,1-3H3,(H2,32,33,38)/t19-,20+,27-/m1/s1	535.611	KYCDDKXJGAYPPP-IOKPGSKQSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	C29H34FN5O4				lincs	LSM-35523;	;formula	C29H34FN5O4
chebi:92826				(2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)propanoic acid		456.536	C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CCCCN)N	CNKBMTKICGGSCQ-ACRUOGEOSA-N	InChI=1S/C24H32N4O5/c25-13-5-4-8-19(26)22(30)27-20(14-16-6-2-1-3-7-16)23(31)28-21(24(32)33)15-17-9-11-18(29)12-10-17/h1-3,6-7,9-12,19-21,29H,4-5,8,13-15,25-26H2,(H,27,30)(H,28,31)(H,32,33)/t19-,20-,21-/m0/s1	C24H32N4O5		chebi:16670		lincs	LSM-3044;	;formula	C24H32N4O5
chebi:39291				flonicamid		229.15877	C9H6F3N3O	FC(F)(F)c1ccncc1C(=O)NCC#N	Flonicamid	InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)	N-(cyanomethyl)-4-(trifluoromethyl)nicotinamide	RLQJEEJISHYWON-UHFFFAOYSA-N		chebi:18379	chebi:25529		pesticides	flonicamid;	;kegg	C18463;	;formula	C9H6F3N3O;	;cas	158062-67-0;	;pmid	24679799	24408346	20053120;	;reaxys	11343090
chebi:76292				trans-2-nonenoyl-CoA(4-)		HBLOTZDYPZAZLE-OWQWVSLFSA-J	InChI=1S/C30H50N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h9-10,17-19,23-25,29,40-41H,4-8,11-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/b10-9+/t19-,23-,24-,25+,29-/m1/s1	CCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	901.70900	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-non-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	(E)-non-2-enoyl-CoA(4-)	C30H46N7O17P3S	trans-2-nonenoyl-CoA	(E)-non-2-enoyl-coenzyme A(4-)	trans-2-nonenoyl-coenzyme A(4-)		chebi:58856		formula	C30H46N7O17P3S
chebi:112065				2-methoxy-N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	KMNKNOWYKUKVAH-FTRWYGJKSA-N	InChI=1S/C23H34F3N3O5/c1-15-11-29(9-8-23(24,25)26)16(2)13-34-19-10-17(27-21(30)14-32-4)6-7-18(19)22(31)28(3)12-20(15)33-5/h6-7,10,15-16,20H,8-9,11-14H2,1-5H3,(H,27,30)/t15-,16-,20-/m0/s1	489.529	C23H34F3N3O5		chebi:24995		lincs	LSM-23478;	;formula	C23H34F3N3O5
chebi:106101				(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(5-pyrimidinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)CC4=CN=CN=C4)[C@H](C)CO	C27H33N5O3	475.584	InChI=1S/C27H33N5O3/c1-18-7-5-6-8-23(18)22-9-24-26(30-12-22)35-25(15-31(4)14-21-10-28-17-29-11-21)19(2)13-32(27(24)34)20(3)16-33/h5-12,17,19-20,25,33H,13-16H2,1-4H3/t19-,20-,25-/m1/s1	XPLVEXAVWRQRFN-UMEGOILYSA-N				lincs	LSM-17462;	;formula	C27H33N5O3
chebi:108651				4-fluoro-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide		InChI=1S/C22H28FN3O5S/c1-14-12-26(15(2)13-27)22(28)18-5-4-6-19(21(18)31-20(14)11-24-3)25-32(29,30)17-9-7-16(23)8-10-17/h4-10,14-15,20,24-25,27H,11-13H2,1-3H3/t14-,15-,20-/m1/s1	C22H28FN3O5S	465.540	RAWZADNKXQBMBA-STXHMFSFSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H]1CNC)[C@H](C)CO		chebi:35358		lincs	LSM-20050;	;formula	C22H28FN3O5S
chebi:129822				LSM-41373		OBKJPIVUKOQMKX-RJGXRXQPSA-N	C24H31N3O2	InChI=1S/C24H31N3O2/c1-4-7-18-9-11-19(12-10-18)23-21(26-22(23)16-28)15-27(14-17(2)3)24(29)20-8-5-6-13-25-20/h4-13,17,21-23,26,28H,14-16H2,1-3H3/t21-,22-,23+/m0/s1	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N[C@H]2CO)CN(CC(C)C)C(=O)C3=CC=CC=N3	393.523				lincs	LSM-41373;	;formula	C24H31N3O2
chebi:18392		chebi:3100	chebi:22871	chebi:13899	chebi:22873		bis(beta-glucosyluronic acid)bilirubin		Bilirubin-bisglucuronoside	InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/b26-13+,27-14+/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1	Bilirubin beta-diglucuronide	C45H52N4O18	936.91054	SCJLWMXOOYZBTH-SDXZDYKGSA-N	1,1'-di-O-{3,3'-[8-(carboxyethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-diene-8,12-diyl]dipropanoyl}bis(beta-D-glucopyranuronic acid)	CC1=C(C=C)\\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C\\3C)c(C)c2CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c1C		chebi:22872		cas	17459-92-6;	;kegg	C05787;	;formula	C45H52N4O18
chebi:98949				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(4-thiazolyl)ethylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		InChI=1S/C19H27N3O5S/c23-10-17-16(22-19(25)13-4-7-26-8-5-13)2-1-15(27-17)9-18(24)20-6-3-14-11-28-12-21-14/h1-2,11-13,15-17,23H,3-10H2,(H,20,24)(H,22,25)/t15-,16+,17+/m1/s1	C1COCCC1C(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCCC3=CSC=N3	C19H27N3O5S	409.502	QCPIRAQCKOOPTJ-IKGGRYGDSA-N				lincs	LSM-10328;	;formula	C19H27N3O5S
chebi:61112				methyl thiocyanate		methyl rhodanate	Methylrhodanid	methyl thiocyanate	CSC#N	methyl sulfocyanate	C2H3NS	InChI=1S/C2H3NS/c1-4-2-3/h1H3	CH3SCN	VYHVQEYOFIYNJP-UHFFFAOYSA-N	73.11700	MeSCN				cas	556-64-9;	;pmid	19419967	12369626;	;formula	C2H3NS;	;reaxys	1098357
chebi:41997				(2S,3R,4S,5R)-2-methylpiperidine-3,4,5-triol		(2S,3R,4S,5R)-2-methylpiperidine-3,4,5-triol	147.17236	(2S,3R,4S,5R)-2-METHYLPIPERIDINE-3,4,5-TRIOL	C6H13NO3				pdbechem	DFU;	;formula	C6H13NO3
chebi:39622				(S,S)-(furan-2,4-diyldibenzene-4,1-diyl)bis(N-cyclopentylmethanediamine)		2,4-BIS{[4-(N-CYCLOPENTYLDIAMINOMETHYL)PHENYL]}FURAN	FLFSILOLXPNOJR-NSOVKSMOSA-N	C28H36N4O	444.61180	[H]N([H])[C@@]([H])(N([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])c1c([H])c([H])c(c([H])c1[H])-c1oc([H])c(c1[H])-c1c([H])c([H])c(c([H])c1[H])[C@@]([H])(N([H])[H])N([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	InChI=1S/C28H36N4O/c29-27(31-24-5-1-2-6-24)21-13-9-19(10-14-21)23-17-26(33-18-23)20-11-15-22(16-12-20)28(30)32-25-7-3-4-8-25/h9-18,24-25,27-28,31-32H,1-8,29-30H2/t27-,28-/m0/s1	(S,S)-(furan-2,4-diyldibenzene-4,1-diyl)bis(N-cyclopentylmethanediamine)				pdbechem	1AF;	;formula	C28H36N4O
chebi:69534				1-hydroxy-2-methyl-9,10-anthraquinone		1-hydroxy-2-methylanthracene-9,10-dione	C15H10O3	CZODYZFOLUNSFR-UHFFFAOYSA-N	InChI=1S/C15H10O3/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7,16H,1H3	Cc1ccc2C(=O)c3ccccc3C(=O)c2c1O	238.23810		chebi:37483		cas	6268-09-3;	;pmid	21973054	21174407;	;formula	C15H10O3;	;reaxys	2053617
chebi:106439				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		C24H33N3O5S	475.603	CPSLRTTUHRJLDR-STSQHVNTSA-N	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H33N3O5S/c1-16-6-9-20(10-7-16)33(29,30)26-19-8-11-21-22(12-19)32-15-18(3)25-13-17(2)23(31-5)14-27(4)24(21)28/h6-12,17-18,23,25-26H,13-15H2,1-5H3/t17-,18+,23+/m1/s1		chebi:24995		lincs	LSM-17798;	;formula	C24H33N3O5S
chebi:48694				6-(2,2,3-trimethylcyclopent-3-enyl)-1-oxaspiro[2.5]oct-5-ene		6-(2,2,3-trimethylcyclopent-3-en-1-yl)-1-oxaspiro[2.5]oct-5-ene	SRNBAOJKZYTEEY-UHFFFAOYSA-N	C15H22O	InChI=1S/C15H22O/c1-11-4-5-13(14(11,2)3)12-6-8-15(9-7-12)10-16-15/h4,6,13H,5,7-10H2,1-3H3	CC1=CCC(C2=CCC3(CC2)CO3)C1(C)C	218.33458	6-(2,2,3-trimethyl-cyclopent-3-enyl)-1-oxa-spiro[2.5]oct-5-en		chebi:133131		patent	EP1849759;	;formula	C15H22O
chebi:123974				N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		527.620	InChI=1S/C27H40F3N3O4/c1-18-14-33(19(2)17-34)26(36)22-13-21(31-25(35)11-12-27(28,29)30)9-10-23(22)37-24(18)16-32(3)15-20-7-5-4-6-8-20/h9-10,13,18-20,24,34H,4-8,11-12,14-17H2,1-3H3,(H,31,35)/t18-,19-,24-/m0/s1	C27H40F3N3O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3CCCCC3)[C@@H](C)CO	MNOGTMRURUHZHU-JXQFQVJHSA-N				lincs	LSM-35416;	;formula	C27H40F3N3O4
chebi:31941				oxaliplatin		[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]11OC(=O)C(=O)O1	oxaliplatin	oxaliplatine	(SP-4-2)[(1R,2R)-cyclohexane-1,2-diamine-kappa(2)N,N'][ethanedioato(2-)-kappa(2)O(1),O(2)]platinum	InChI=1S/C6H14N2.C2H2O4.Pt/c7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h5-6H,1-4,7-8H2;(H,3,4)(H,5,6);/q;;+2/p-2/t5-,6-;;/m1../s1	Eloxatin	C6H14N2.C2O4.Pt	oxaliplatino	(SP-4-2-(1R-trans))-(1,2-cyclohexanediamine-N,N')(ethanedioato(2-)-O,O')platinum	oxalato(1,2-diaminocyclohexane)platinum(II)	ZROHGHOFXNOHSO-BNTLRKBRSA-L	C8H14N2O4Pt	397.28584	Oxaliplatin	oxaliplatinum				lincs	LSM-6352;	;kegg	D01790;	;formula	C8H14N2O4Pt	C6H14N2.C2O4.Pt;	;gmelin	28892	1046012;	;cas	61825-94-3	63121-00-6;	;drugbank	DB00526
chebi:129605				4-(dimethylamino)-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		QCLYTDNFGCCWFB-QTLXSIBASA-N	C35H54N4O8S	690.893	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	InChI=1S/C35H54N4O8S/c1-25-22-39(26(2)24-40)35(42)31-21-28(36-48(43,44)30-16-14-29(45-7)15-17-30)13-18-32(31)47-27(3)11-8-9-20-46-33(25)23-38(6)34(41)12-10-19-37(4)5/h13-18,21,25-27,33,36,40H,8-12,19-20,22-24H2,1-7H3/t25-,26+,27+,33-/m0/s1		chebi:24995		lincs	LSM-41156;	;formula	C35H54N4O8S
chebi:58423				UDP-D-galactofuranose(2-)		564.28590	[H][C@]1(OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@H](O)CO	ZQLQOXLUCGXKHS-MKTQLATLSA-L	C15H22N2O17P2	InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/p-2/t5-,6-,8-,9-,10-,11-,12+,13-,14?/m1/s1				formula	C15H22N2O17P2
chebi:9669				Triamcinolone diacetate		478.508	C25H31FO8	Triamcinolone diacetate	InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1	XGMPVBXKDAHORN-RBWIMXSLSA-N	CC(=O)OCC(=O)[C@@]1(O)[C@@H](C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)OC(C)=O				cas	67-78-7;	;kegg	C08184	D00984;	;formula	C25H31FO8
chebi:72820				2-bromodecanoic acid		2-bromocapric acid	InChI=1S/C10H19BrO2/c1-2-3-4-5-6-7-8-9(11)10(12)13/h9H,2-8H2,1H3,(H,12,13)	alpha-bromocapric acid	251.16100	C10H19BrO2	KNLOTZNPRIFUAR-UHFFFAOYSA-N	CCCCCCCCC(Br)C(O)=O	alpha-bromodecanoic acid	2-bromodecanoic acid		chebi:61709	chebi:59202	chebi:59554		cas	2623-95-2;	;reaxys	1767667;	;formula	C10H19BrO2;	;lipid_maps_instance	LMFA01090003
chebi:113829				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide		ZVLYFKSMWJQSMB-KSWJDTNCSA-N	InChI=1S/C31H36FN3O7S/c1-20-15-35(21(2)18-36)31(37)14-23-13-25(33-43(38,39)26-8-5-24(32)6-9-26)7-11-27(23)42-30(20)17-34(3)16-22-4-10-28-29(12-22)41-19-40-28/h4-13,20-21,30,33,36H,14-19H2,1-3H3/t20-,21+,30+/m0/s1	613.699	C31H36FN3O7S	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO		chebi:35358		lincs	LSM-25261;	;formula	C31H36FN3O7S
chebi:16335		chebi:40906	chebi:13734	chebi:2472	chebi:22237	chebi:40558	chebi:40825		adenosine		InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1	beta-D-Adenosine	9-beta-D-ribofuranosyl-9H-purin-6-amine	Adenocor	9-beta-D-Ribofuranosidoadenine	Adenyldeoxyriboside	Adenosine	Desoxyadenosine	OIRDTQYFTABQOQ-KQYNXXCUSA-N	adenosine	267.24152	Adenoscan	Adenine Deoxyribonucleoside	Adenosin	Adenocard	6-Amino-9-beta-D-ribofuranosyl-9H-purine	Ado	9-beta-D-Ribofuranosyl-9H-purin-6-amine	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	C10H13N5O4	Ade-Rib	(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol	ADENOSINE	Deoxyadenosine		chebi:22260		wikipedia	Adenosine;	;lincs	LSM-28568;	;kegg	C00212	D00045;	;formula	C10H13N5O4;	;cas	58-61-7;	;metacyc	ADENOSINE;	;ecmdb	ECMDB00050;	;reaxys	93029;	;beilstein	93029;	;pdbechem	ADN;	;hmdb	HMDB00050;	;knapsack	C00007444;	;gmelin	53385;	;drugbank	DB00640;	;ymdb	YMDB00058;	;pmid	16917093	323854	11820865	16183671	11213237	11978011	18000974	17190852
chebi:51308				dinitrile		dinitriles	dinitrile		chebi:18379		
chebi:15390		chebi:12	chebi:18438	chebi:10754		(+)-bisdechlorogeodin		methyl (2S)-4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate	JCMPRFCVZKOFIT-KRWDZBQOSA-N	(+)-Bisdechlorogeodin	COC(=O)C1=CC(=O)C=C(OC)[C@@]11Oc2cc(C)cc(O)c2C1=O	330.28886	C17H14O7	(2S)-bisdechlorogeodin	InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m0/s1		chebi:22899		cas	59092-96-5;	;kegg	C03036;	;formula	C17H14O7
chebi:100796				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		C24H27FN2O6	InChI=1S/C24H27FN2O6/c1-31-13-23(30)27-15-6-7-20-17(8-15)18-9-16(32-21(12-28)24(18)33-20)10-22(29)26-11-14-4-2-3-5-19(14)25/h2-8,16,18,21,24,28H,9-13H2,1H3,(H,26,29)(H,27,30)/t16-,18-,21+,24+/m1/s1	458.480	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=C4F	QLCUJBUUXYDXPU-TXLPUILGSA-N				lincs	LSM-12170;	;formula	C24H27FN2O6
chebi:77824				cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside(2-)		InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/p-2/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1	2-(3,4-dihydroxyphenyl)-3-{[2-O-beta-(beta-D-glucopyranuronosyl)-beta-D-glucopyranosyl]oxy}chromenium-5,7-diolate	OC[C@H]1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O	cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside	C27H26O17	622.48620	QLKOQFLYESIQLL-ZJNQYPEASA-L				formula	C27H26O17
chebi:67756				(-)-duryne C		O[C@H](\\C=C\\CCCCCCCCC\\C=C/CCCC\\C=C/CCCCC\\C=C\\[C@@H](O)C#C)C#C	466.73820	C32H50O2	InChI=1S/C32H50O2/c1-3-31(33)29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34)4-2/h1-2,5,7,14,16,27-34H,6,8-13,15,17-26H2/b7-5-,16-14-,29-27+,30-28+/t31-,32-/m0/s1	(3R,4E,11Z,17Z,28E,30R)-dotriaconta-4,11,17,28-tetraene-1,31-diyne-3,30-diol	ILEBLZYXEWLOSI-ARHWHDHSSA-N		chebi:73477	chebi:59831	chebi:35681		pmid	21534590;	;formula	C32H50O2;	;reaxys	21556538
chebi:93300				4-[4-(4-methylphenyl)sulfonyl-1-piperazinyl]-2-thiophen-2-ylquinazoline		C23H22N4O2S2	450.579	InChI=1S/C23H22N4O2S2/c1-17-8-10-18(11-9-17)31(28,29)27-14-12-26(13-15-27)23-19-5-2-3-6-20(19)24-22(25-23)21-7-4-16-30-21/h2-11,16H,12-15H2,1H3	RGSRXYPOTJVNAZ-UHFFFAOYSA-N	CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C5=CC=CS5		chebi:35358		lincs	LSM-3654;	;formula	C23H22N4O2S2
chebi:37035				3-hydroxyhexanoic acid		HPMGFDVTYHWBAG-UHFFFAOYSA-N	3-Hydroxycaproic acid	InChI=1S/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)	132.15768	CCCC(O)CC(O)=O	C6H12O3		chebi:35969		cas	10191-24-9;	;beilstein	1721818;	;formula	C6H12O3;	;lipid_maps_instance	LMFA01050012
chebi:117448				2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		561.024	C27H26ClFN2O6S	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=C(C=C5)Cl	RQEGAPRBBMLFLJ-MBHFTIIHSA-N	InChI=1S/C27H26ClFN2O6S/c28-17-3-1-16(2-4-17)14-30-26(33)13-20-12-23-22-11-19(7-10-24(22)37-27(23)25(15-32)36-20)31-38(34,35)21-8-5-18(29)6-9-21/h1-11,20,23,25,27,31-32H,12-15H2,(H,30,33)/t20-,23+,25-,27-/m1/s1		chebi:35358		lincs	LSM-28897;	;formula	C27H26ClFN2O6S
chebi:92681				5-[(3-fluoroanilino)methyl]-8-quinolinol		C1=CC(=CC(=C1)F)NCC2=C3C=CC=NC3=C(C=C2)O	C16H13FN2O	InChI=1S/C16H13FN2O/c17-12-3-1-4-13(9-12)19-10-11-6-7-15(20)16-14(11)5-2-8-18-16/h1-9,19-20H,10H2	268.286	YPZYDQZJABDHQW-UHFFFAOYSA-N				lincs	LSM-2857;	;formula	C16H13FN2O
chebi:31449				Cycotiamine hydrochloride		Cycotiamine hydrochloride	C13H16N4O3S.HCl				cas	19488-19-8;	;kegg	D01457;	;formula	C13H16N4O3S.HCl
chebi:69222				fatsicarpain G		CEBUWXCYJVYZSN-XEMCBIIJSA-N	C30H46O4	InChI=1S/C30H46O4/c1-24(2)13-15-29-16-14-28(6)27(5)11-7-19-25(3,10-9-22(32)26(19,4)18-31)20(27)8-12-30(28,21(29)17-24)34-23(29)33/h8,12,19-22,31-32H,7,9-11,13-18H2,1-6H3/t19-,20-,21-,22-,25+,26+,27-,28+,29+,30+/m1/s1	CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)(C=C[C@@H]2[C@@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]42C)[C@@H]3C1	rel-(3alpha)-3,23-dihydroxy-13,28-epoxyolean-11-en-28-one	470.68380		chebi:37668		pmid	21766884;	;formula	C30H46O4;	;reaxys	21876586
chebi:127630				[(3aR,4S,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone		C1CN([C@@H]2[C@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=CC=C4F)CO)C(=O)C5=CC(=CC=C5)F	C25H22F2N2O2	CLIVIFLLNNUVCZ-CTUHWIOQSA-N	InChI=1S/C25H22F2N2O2/c26-17-5-3-4-16(12-17)25(31)29-11-10-19-23(14-30)28-22-9-8-15(13-20(22)24(19)29)18-6-1-2-7-21(18)27/h1-9,12-13,19,23-24,28,30H,10-11,14H2/t19-,23-,24-/m1/s1	420.452				lincs	LSM-39187;	;formula	C25H22F2N2O2
chebi:80641				2-n-Propyl-4-oxopentanoic acid		InChI=1S/C8H14O3/c1-3-4-7(8(10)11)5-6(2)9/h7H,3-5H2,1-2H3,(H,10,11)	CCCC(CC(C)=O)C(O)=O	4-Keto-VPA	4-Oxovalproic acid	158.19500	C8H14O3	HJRMYVTYHORJKC-UHFFFAOYSA-N		chebi:25754		kegg	C16655;	;formula	C8H14O3
chebi:113867				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide		491.602	InChI=1S/C24H33N3O6S/c1-16-14-27(17(2)15-28)24(29)12-18-11-19(5-10-22(18)33-23(16)13-25-3)26-34(30,31)21-8-6-20(32-4)7-9-21/h5-11,16-17,23,25-26,28H,12-15H2,1-4H3/t16-,17+,23+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CNC)[C@@H](C)CO	C24H33N3O6S	WHSSCNZRIKSNFR-DGGJZMOXSA-N		chebi:35358		lincs	LSM-25299;	;formula	C24H33N3O6S
chebi:124216				1-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		541.683	GCOOUUHDYUHFBZ-LJKQEARRSA-N	InChI=1S/C29H43N5O5/c1-18-14-34(19(2)17-35)28(36)24-13-23(30-29(37)31-27-20(3)32-39-21(27)4)11-12-25(24)38-26(18)16-33(5)15-22-9-7-6-8-10-22/h11-13,18-19,22,26,35H,6-10,14-17H2,1-5H3,(H2,30,31,37)/t18-,19-,26-/m1/s1	C29H43N5O5	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO		chebi:35618		lincs	LSM-35658;	;formula	C29H43N5O5
chebi:67548				gamma-mangostin		396.43310	VEZXFTKZUMARDU-UHFFFAOYSA-N	C23H24O6	CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O	1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one	InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-18-20(22(13)27)23(28)19-14(8-6-12(3)4)21(26)16(25)10-17(19)29-18/h5-6,9-10,24-27H,7-8H2,1-4H3		chebi:51149		hmdb	HMDB35795;	;formula	C23H24O6;	;cas	31271-07-5;	;patent	CN101658517;	;pmid	9535013	22759914	21428375	23866810	1368866	23513467	15322259;	;reaxys	5161429
chebi:113649				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide		491.602	InChI=1S/C24H33N3O6S/c1-16-14-27(17(2)15-28)24(29)12-18-11-19(5-10-22(18)33-23(16)13-25-3)26-34(30,31)21-8-6-20(32-4)7-9-21/h5-11,16-17,23,25-26,28H,12-15H2,1-4H3/t16-,17-,23-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CNC)[C@@H](C)CO	C24H33N3O6S	WHSSCNZRIKSNFR-QQMNAOGKSA-N		chebi:35358		lincs	LSM-25081;	;formula	C24H33N3O6S
chebi:88879				PC(20:4(5Z,8Z,11Z,14Z)/18:0)		Phosphatidylcholine(20:4n6/18:0)	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(38:4)	1-Arachidonoyl-2-stearoyl-sn-glycero-3-phosphocholine	PC aa C38:4	PC(20:4w6/18:0)	PC(20:4n6/18:0)	Phosphatidylcholine(38:4)	Phosphatidylcholine(20:4w6/18:0)	Lecithin	C46H84NO8P	810.137	GPCho(20:4w6/18:0)	GPCho(38:4)	GPCho(20:4n6/18:0)	InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25-26,30,32,44H,6-13,15,17-19,21,23-24,27-29,31,33-43H2,1-5H3/b16-14-,22-20-,26-25-,32-30-/t44-/m1/s1	DNYKSJQVBCVGOF-LCKGXUDJSA-N	PC(20:4/18:0)	(2-{[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(20:4/18:0)	GPCho(20:4/18:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08431;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO8P;	;pmid	24023812
chebi:21333				L-idaric acid		L-idaric acid	DSLZVSRJTYRBFB-ORZLYADOSA-N	InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3+,4+/m0/s1	C6H10O8	[H][C@](O)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O	210.13880		chebi:24765		patent	US4845123;	;pmid	10769114;	;formula	C6H10O8;	;metacyc	CPD0-1090
chebi:37654				erythronic acid		136.10332	rel-(2R,3R)-2,3,4-trihydroxybutanoic acid	C4H8O5		chebi:49060		beilstein	8036291	1722843;	;hmdb	HMDB00613;	;knapsack	C00033834;	;formula	C4H8O5
chebi:133716				N-acetyl-L-valinate		IHYJTAOFMMMOPX-LURJTMIESA-M	(2S)-2-acetamido-3-methylbutanoate	C7H12NO3	O=C([O-])[C@@H](NC(=O)C)C(C)C	InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1	N-acetylvalinate	158.175		chebi:59874	chebi:35757		reaxys	3941937;	;formula	C7H12NO3
chebi:77785				(S)-tetrindole mesylate		CWPNPYVNPOAMHY-FERBBOLQSA-N	(S)-(+)-tetrindole methanesulfonate	(S)-(+)-tetrindole mesylate	(3aS)-8-cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole methanesulfonate	390.54000	CS(O)(=O)=O.C1CCC(CC1)c1ccc2n3CCN[C@H]4CCCc(c34)c2c1	(S)-tetrindole methanesulfonate	InChI=1S/C20H26N2.CH4O3S/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18;1-5(2,3)4/h9-10,13-14,18,21H,1-8,11-12H2;1H3,(H,2,3,4)/t18-;/m0./s1	C21H30N2O3S	(3aS)-8-cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazol-3-ium methanesulfonate				formula	C21H30N2O3S
chebi:74643				2-thio-N(6)-dimethylallyladenine 5'-monophosphate		2-thio-N(6)-dimethylallyl 5'-adenylic acid	447.40300	InChI=1S/C15H22N5O7PS/c1-7(2)3-4-16-12-9-13(19-15(29)18-12)20(6-17-9)14-11(22)10(21)8(27-14)5-26-28(23,24)25/h3,6,8,10-11,14,21-22H,4-5H2,1-2H3,(H2,23,24,25)(H2,16,18,19,29)/t8-,10-,11-,14-/m1/s1	C15H22N5O7PS	N-(3-methylbut-2-en-1-yl)-2-sulfanyladenosine 5'-(dihydrogen phosphate)	2-thio-N(6)-(Delta(2)-isopentenyl)-5'-adenylic acid	2-thio-N(6)-(Delta(2)-isopentenyl)adenosine 5'-monophosphate	ROIFQUFJBJMXGF-IDTAVKCVSA-N	CC(C)=CCNc1nc(S)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O		chebi:82711	chebi:37021		formula	C15H22N5O7PS
chebi:84721				beta-D-glucosyl-N-eicosanoylsphingosine		C20 GlcCer	InChI=1S/C44H85NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,37-39,41-44,46-47,49-51H,3-30,32,34-36H2,1-2H3,(H,45,48)/b33-31+/t37-,38+,39+,41+,42-,43+,44+/m0/s1	GlcCer(d18:1/20:0)	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	C44H85NO8	DFELABABMXOKTD-IYFIADHGSA-N	756.14760	N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]icosanamide	N-(eicosanoyl)-1-beta-glucosyl-sphing-4-enine		chebi:22801		formula	C44H85NO8;	;lipid_maps_instance	LMSP0501AA06
chebi:45252				N-[(3R,4R)-4-\{[(4-\{[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxyphenyl]carbonyl\}phenyl)carbonyl]amino\}azepan-3-yl]isonicotinamide		N-[4-({4-[5-(4,4-DIMETHYLPIPERIDIN-1-YL)-2-HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE	[H]Oc1c([H])c([H])c(c([H])c1C(=O)c1c([H])c([H])c(c([H])c1[H])C(=O)N([H])[C@]1([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])[C@@]1([H])N([H])C(=O)c1c([H])c([H])nc([H])c1[H])N1C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H]	C33H39N5O4	InChI=1S/C33H39N5O4/c1-33(2)13-18-38(19-14-33)25-9-10-29(39)26(20-25)30(40)22-5-7-23(8-6-22)31(41)36-27-4-3-15-35-21-28(27)37-32(42)24-11-16-34-17-12-24/h5-12,16-17,20,27-28,35,39H,3-4,13-15,18-19,21H2,1-2H3,(H,36,41)(H,37,42)/t27-,28-/m1/s1	YGHLZBJWLNYECG-VSGBNLITSA-N	N-[(3R,4R)-4-{[(4-{[5-(4,4-dimethylpiperidin-1-yl)-2-hydroxyphenyl]carbonyl}phenyl)carbonyl]amino}azepan-3-yl]pyridine-4-carboxamide	569.69406				pdbechem	R55;	;formula	C33H39N5O4
chebi:132539				fatty acid 20:4		C(=O)(O)*	free fatty acid 20:4	45.017	C20H32O2	FA 20:4		chebi:35366		formula	C20H32O2
chebi:80973				3-(6'-Methylthio)hexylmalic acid		C11H20O5S	CSCCCCCCC(C(O)C(O)=O)C(O)=O	LQQZHLHCFSCJCU-UHFFFAOYSA-N	264.33900	InChI=1S/C11H20O5S/c1-17-7-5-3-2-4-6-8(10(13)14)9(12)11(15)16/h8-9,12H,2-7H2,1H3,(H,13,14)(H,15,16)	3-(6'-Methylthio)hexylmalate		chebi:35692		kegg	C17227;	;formula	C11H20O5S
chebi:95939				N-[[(2S,3S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyrazinecarboxamide		480.560	GDMNEEJFLGDCSP-NPPFBWRTSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)C(=O)C3=NC=CN=C3)[C@@H](C)CO	InChI=1S/C25H32N6O4/c1-17-14-31(18(2)16-32)24(33)20-11-19(7-6-10-29(3)4)12-28-23(20)35-22(17)15-30(5)25(34)21-13-26-8-9-27-21/h8-9,11-13,17-18,22,32H,10,14-16H2,1-5H3/t17-,18-,22+/m0/s1	C25H32N6O4		chebi:37622		lincs	LSM-7318;	;formula	C25H32N6O4
chebi:52960				3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate		COC(=O)C(O)C(C(C)C)C([O-])=O	YFUPBIBIDVFELV-UHFFFAOYSA-M	3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate	InChI=1S/C8H14O5/c1-4(2)5(7(10)11)6(9)8(12)13-3/h4-6,9H,1-3H3,(H,10,11)/p-1	C8H13O5	189.18580		chebi:33308	chebi:35757		formula	C8H13O5
chebi:29010		chebi:19233	chebi:834		2'-aminobiphenyl-2,3-diol		201.222	WPDDFIBFWKUENN-UHFFFAOYSA-N	2'-Aminobiphenyl-2,3-diol	2'-aminobiphenyl-2,3-diol	2'-amino-[1,1'-biphenyl]-2,3-diol	C12H11NO2	C=1(C(=CC=CC1)N)C=2C(=C(C=CC2)O)O	InChI=1S/C12H11NO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H,13H2		chebi:22496		beilstein	8621165;	;um-bbd_compid	c0445;	;kegg	C08061;	;formula	C12H11NO2
chebi:94213				1-(4-fluorophenyl)-3-(4-methyl-1-piperazinyl)-2-phenyl-1-propanone		QKRDBROGGFNXRP-UHFFFAOYSA-N	InChI=1S/C20H23FN2O/c1-22-11-13-23(14-12-22)15-19(16-5-3-2-4-6-16)20(24)17-7-9-18(21)10-8-17/h2-10,19H,11-15H2,1H3	326.409	CN1CCN(CC1)CC(C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F	C20H23FN2O				lincs	LSM-4835;	;formula	C20H23FN2O
chebi:3844				Compound II(R/S)		Compound II(R/S)	390.904	CC1COC(=N1)c1ccc(OCCCCCCCc2cc(C)no2)c(Cl)c1	WOJFAPUTPSWFLJ-UHFFFAOYSA-N	C21H27ClN2O3	InChI=1S/C21H27ClN2O3/c1-15-12-18(27-24-15)8-6-4-3-5-7-11-25-20-10-9-17(13-19(20)22)21-23-16(2)14-26-21/h9-10,12-13,16H,3-8,11,14H2,1-2H3	5-(7-(6-Chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole		chebi:35618		kegg	C06492;	;formula	C21H27ClN2O3
chebi:128231				(2S)-2-[(4S,5S)-5-[(dimethylamino)methyl]-8-(4-fluorophenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C22H29FN2O4S/c1-15-12-25(16(2)14-26)30(27,28)22-10-7-18(17-5-8-19(23)9-6-17)11-20(22)29-21(15)13-24(3)4/h5-11,15-16,21,26H,12-14H2,1-4H3/t15-,16-,21+/m0/s1	C22H29FN2O4S	RACODSLPTPSRLF-CKJXQJPGSA-N	436.542	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@@H]1CN(C)C)[C@@H](C)CO				lincs	LSM-39786;	;formula	C22H29FN2O4S
chebi:95984				LSM-7363		BANHLTBDTXCVOB-VMODYCNZSA-N	C29H39N3O6S	InChI=1S/C29H39N3O6S/c1-22-18-32(23(2)21-33)39(35,36)28-12-11-25(10-9-24-7-5-4-6-8-24)17-26(28)38-27(22)19-30(3)29(34)20-31-13-15-37-16-14-31/h4-12,17,22-23,27,33H,13-16,18-21H2,1-3H3/t22-,23-,27+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)CN4CCOCC4)[C@@H](C)CO	557.704				lincs	LSM-7363;	;formula	C29H39N3O6S
chebi:110799				2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3	483.601	C27H37N3O5	RZEAXGTWPWCQSI-FHAGJXEFSA-N	InChI=1S/C27H37N3O5/c1-19-14-30(15-21-9-7-6-8-10-21)20(2)17-35-24-13-22(28-26(31)18-33-4)11-12-23(24)27(32)29(3)16-25(19)34-5/h6-13,19-20,25H,14-18H2,1-5H3,(H,28,31)/t19-,20-,25+/m1/s1		chebi:24995		lincs	LSM-22243;	;formula	C27H37N3O5
chebi:127182				(2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-2-(hydroxymethyl)-4-[(propan-2-ylamino)methyl]-N-propyl-1-azetidinecarboxamide		WXXNLXSQNLZKLN-DNVJHFABSA-N	InChI=1S/C24H37N3O2/c1-4-14-25-24(29)27-21(15-26-17(2)3)23(22(27)16-28)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h8,10-13,17,21-23,26,28H,4-7,9,14-16H2,1-3H3,(H,25,29)/t21-,22-,23-/m1/s1	CCCNC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=C(C=C2)C3=CCCCC3)CNC(C)C	C24H37N3O2	399.570				lincs	LSM-38742;	;formula	C24H37N3O2
chebi:93007				1-phenyl-1-cyclohexanecarboxylic acid 2-(4-morpholinyl)ethyl ester		InChI=1S/C19H27NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2	RQHKZUBCUZVZEF-UHFFFAOYSA-N	C1CCC(CC1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3	317.423	C19H27NO3				lincs	LSM-3278;	;formula	C19H27NO3
chebi:19809				24-epicampesterol		ergost-5-en-3beta-ol	C28H48O	(3beta)-ergost-5-en-3-ol	InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C	22,23-dihydrobrassicasterol	SGNBVLSWZMBQTH-ZRUUVFCLSA-N	400.68012		chebi:35348		cas	4651-51-8;	;beilstein	3216974;	;formula	C28H48O;	;lipid_maps_instance	LMST01030096
chebi:107268				2-[[2-[[5-(4-tert-butylphenyl)-2-methoxycarbonyl-3-thiophenyl]amino]-2-oxoethyl]thio]acetic acid		421.533	InChI=1S/C20H23NO5S2/c1-20(2,3)13-7-5-12(6-8-13)15-9-14(18(28-15)19(25)26-4)21-16(22)10-27-11-17(23)24/h5-9H,10-11H2,1-4H3,(H,21,22)(H,23,24)	CC(C)(C)C1=CC=C(C=C1)C2=CC(=C(S2)C(=O)OC)NC(=O)CSCC(=O)O	QZLMIUVUIJWPFI-UHFFFAOYSA-N	C20H23NO5S2				lincs	LSM-18622;	;formula	C20H23NO5S2
chebi:105649				2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile		OOVASHBTYQTRFA-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=CC(=C(C(=O)N2)C#N)C(F)(F)F	C13H7F3N2O	264.203	InChI=1S/C13H7F3N2O/c14-13(15,16)10-6-11(8-4-2-1-3-5-8)18-12(19)9(10)7-17/h1-6H,(H,18,19)				lincs	LSM-17012;	;formula	C13H7F3N2O
chebi:72687				bacilysin		Antibiotic KM 208	C[C@H](N)C(=O)N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C(O)=O	270.28170	Tetaine	InChI=1S/C12H18N2O5/c1-5(13)11(16)14-7(12(17)18)4-6-2-3-8(15)10-9(6)19-10/h5-7,9-10H,2-4,13H2,1H3,(H,14,16)(H,17,18)/t5-,6-,7-,9+,10-/m0/s1	C12H18N2O5	XFOUAXMJRHNTOP-PFQXTLEHSA-N	L-alanyl-3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]hept-2-yl]-L-alanine	N-L-Alanyl-3-(5-oxo-7-oxabicyclo(4.1.0)hept-2-yl)-L-alanine		chebi:46761	chebi:25903	chebi:36132	chebi:32955		cas	29393-20-2;	;patent	EP2179652;	;pmid	4205876	23317005	22483065	15609023	21709425	19776011	3121591	20070370	20052993	21948839	22677979	19061923;	;formula	C12H18N2O5;	;reaxys	6637452
chebi:611				1-Benzyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline		1-Benzyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline	395.454	InChI=1S/C25H21N3O2/c1-29-22-14-18-16-26-25-24(20(18)15-23(22)30-2)21(13-17-9-5-3-6-10-17)27-28(25)19-11-7-4-8-12-19/h3-12,14-16H,13H2,1-2H3	C25H21N3O2	PEWFNMCLKSQIOA-UHFFFAOYSA-N	COc1cc2cnc3n(nc(Cc4ccccc4)c3c2cc1OC)-c1ccccc1				kegg	C11563;	;formula	C25H21N3O2
chebi:85654				N-palmitoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine		717.99640	(2R)-2,5-dihydroxy-5,10-dioxo-4,6-dioxa-9-aza-5lambda(5)-phosphapentacosan-1-yl (9Z)-octadec-9-enoate	C39H76NO8P	InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)46-35-37(41)36-48-49(44,45)47-34-33-40-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37,41H,3-16,19-36H2,1-2H3,(H,40,42)(H,44,45)/b18-17-/t37-/m1/s1	CCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\\C=C/CCCCCCCC	N-hexadecanoyl-1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine	VSRSTHVWSWNJCC-OTMQOFQLSA-N		chebi:85656		formula	C39H76NO8P
chebi:50296				9-deoxyforskolin		(3R,4aR,5S,6S,6aS,10S,10aS,10bS)-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate	InChI=1S/C22H34O6/c1-8-20(5)11-13(24)16-21(6)14(25)9-10-19(3,4)17(21)15(26)18(27-12(2)23)22(16,7)28-20/h8,14-18,25-26H,1,9-11H2,2-7H3/t14-,15-,16+,17-,18-,20-,21+,22-/m0/s1	[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]1(C)[C@@H](O)CCC2(C)C)C=C	394.50176	7beta-acetoxy-8,13-epoxy-1alpha,6beta-dihydroxylabd-14-en-11-one	SUZLHDUTVMZSEV-WESICCPUSA-N	C22H34O6				beilstein	5999164;	;formula	C22H34O6
chebi:76283				sebacate(2-)		decanedioate(2-)	200.23160	[O-]C(=O)CCCCCCCCC([O-])=O	decanedioate	C10-DCA(2-)	C10H16O4	InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)/p-2	CXMXRPHRNRROMY-UHFFFAOYSA-L	sebacate		chebi:28965	chebi:132954		reaxys	3906061;	;pmid	21886157;	;formula	C10H16O4;	;metacyc	CPD-3623
chebi:36580				thioacetone		propane-2-thione	CC(C)=S	thioacetone	74.14574	C3H6S	propanethione	InChI=1S/C3H6S/c1-3(2)4/h1-2H3	JTNXQVCPQMQLHK-UHFFFAOYSA-N		chebi:36579		cas	4756-05-2;	;beilstein	1560129;	;formula	C3H6S
chebi:60494				5-hydroxybenzimidazolylcob(I)amide(1-)		[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(O)ccc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O	CZOAGDFHXVBGHF-NCVPRIERSA-L	1317.29400	5-hydroxybenzimidazolylcob(I)amide	InChI=1S/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/q;+1/p-2/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1	C60H84CoN13O15P				formula	C60H84CoN13O15P
chebi:115777				N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C	439.548	InChI=1S/C25H33N3O4/c1-17-14-27(3)18(2)16-32-22-13-20(26-24(29)19-9-7-6-8-10-19)11-12-21(22)25(30)28(4)15-23(17)31-5/h6-13,17-18,23H,14-16H2,1-5H3,(H,26,29)/t17-,18+,23+/m1/s1	C25H33N3O4	BBNOXYVHIXNILT-STSQHVNTSA-N		chebi:24995		lincs	LSM-27234;	;formula	C25H33N3O4
chebi:115098				3-(2-furanylmethyl)-5-[[1-(4-methoxyphenyl)-2,5-dimethyl-3-pyrrolyl]methylidene]-2-sulfanylidene-4-thiazolidinone		InChI=1S/C22H20N2O3S2/c1-14-11-16(15(2)24(14)17-6-8-18(26-3)9-7-17)12-20-21(25)23(22(28)29-20)13-19-5-4-10-27-19/h4-12H,13H2,1-3H3	KWPXITIHJMLUTL-UHFFFAOYSA-N	C22H20N2O3S2	424.539	CC1=CC(=C(N1C2=CC=C(C=C2)OC)C)C=C3C(=O)N(C(=S)S3)CC4=CC=CO4				lincs	LSM-26559;	;formula	C22H20N2O3S2
chebi:107464				N-[4-(phenoxymethyl)-2-thiazolyl]-1-adamantanecarboxamide		368.494	C21H24N2O2S	C1C2CC3(CC1CC(C3)C2)C(=O)NC4=NC(=CS4)COC5=CC=CC=C5	InChI=1S/C21H24N2O2S/c24-19(21-9-14-6-15(10-21)8-16(7-14)11-21)23-20-22-17(13-26-20)12-25-18-4-2-1-3-5-18/h1-5,13-16H,6-12H2,(H,22,23,24)	QRAASQPZCBBCKR-UHFFFAOYSA-N		chebi:35618		lincs	LSM-18819;	;formula	C21H24N2O2S
chebi:100873				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[4-oxanyl(oxo)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		384.468	MWTQFHHONBVRQP-LTIDMASMSA-N	InChI=1S/C19H32N2O6/c1-2-20-18(23)9-15-3-4-16-17(27-15)12-26-11-14(22)10-21(16)19(24)13-5-7-25-8-6-13/h13-17,22H,2-12H2,1H3,(H,20,23)/t14-,15+,16+,17-/m1/s1	CCNC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2C(=O)C3CCOCC3)O	C19H32N2O6				lincs	LSM-12247;	;formula	C19H32N2O6
chebi:37633		chebi:462	chebi:18828		(alpha-D-mannosyl)4-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol		(C5H8)nC66H114N2O42P2	(alpha-D-Mannosyl)4-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol		chebi:18341		kegg	G00006	C05864;	;formula	(C5H8)nC66H114N2O42P2
chebi:15725		chebi:26285	chebi:11166	chebi:14901	chebi:519	chebi:39528		trimethylenediamine		Trimethylenediamine	InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2	Propane-1,3-diamine	1,3-propylenediamine	XFNJVJPLKCPIBV-UHFFFAOYSA-N	1,3-Propanediamine	C3H10N2	NCCCN	propane-1,3-diamine	1,3-Diaminopropane	74.12498	1,3-DIAMINOPROPANE	tn		chebi:35411		wikipedia	1\,3-Diaminopropane;	;pdbechem	13D;	;kegg	C00986;	;formula	C3H10N2;	;cas	109-76-2;	;metacyc	CPD-313;	;knapsack	C00007404;	;pmid	1035932	987217	1238529	10930630	4798530	6042782	739391	17668437;	;beilstein	605277;	;hmdb	HMDB00002;	;gmelin	1298;	;reaxys	605277
chebi:60895				D-alpha-amino acid anion		D-alpha-amino acid anions	88.08520	D-alpha-amino carboxylate	C[C@@H](N)C([O-])=O	C2H3NO2R		chebi:33558		formula	C2H3NO2R
chebi:131163				N-(2-amino-4-fluorophenyl)-3-[1-(3-phenylprop-2-enyl)-4-pyrazolyl]-2-propenamide		362.401	C1=CC=C(C=C1)C=CCN2C=C(C=N2)C=CC(=O)NC3=C(C=C(C=C3)F)N	InChI=1S/C21H19FN4O/c22-18-9-10-20(19(23)13-18)25-21(27)11-8-17-14-24-26(15-17)12-4-7-16-5-2-1-3-6-16/h1-11,13-15H,12,23H2,(H,25,27)	BLVQHYHDYFTPDV-UHFFFAOYSA-N	C21H19FN4O				lincs	LSM-42760;	;formula	C21H19FN4O
chebi:23875				dolichol phosphate		dolichol phosphates		chebi:16030	chebi:37841		
chebi:99129				LSM-10508		RDYUFLZMPZQAJV-DFIYOIEZSA-N	559.621	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CCC(F)(F)F)C4=CC=CC=C4N2C)[C@H](C)CO	InChI=1S/C30H36F3N3O4/c1-19-15-36(20(2)17-37)29(39)28-27(23-11-7-8-12-24(23)35(28)4)22-10-6-5-9-21(22)18-40-25(19)16-34(3)26(38)13-14-30(31,32)33/h5-12,19-20,25,37H,13-18H2,1-4H3/t19-,20+,25-/m0/s1	C30H36F3N3O4		chebi:46867		lincs	LSM-10508;	;formula	C30H36F3N3O4
chebi:16573		chebi:23021	chebi:3402	chebi:13943		carbonyl sulfide		JJWKPURADFRFRB-UHFFFAOYSA-N	C(O)S	carbonyl sulfide	60.07610	COS	O=C=S	carbonyl sulphide	Carbonyl sulfide	InChI=1S/COS/c2-1-3	carbon oxide sulfide	oxidosulfidocarbon				wikipedia	Carbonyl_sulfide;	;um-bbd_compid	c0562;	;kegg	C07331;	;formula	COS;	;cas	463-58-1;	;reaxys	1697284
chebi:103209				LSM-14554		C34H40N4O5	InChI=1S/C34H40N4O5/c1-22-18-38(23(2)20-39)33(40)32-31(28-15-8-9-16-29(28)37(32)4)27-14-7-6-11-24(27)21-43-30(22)19-36(3)34(41)35-25-12-10-13-26(17-25)42-5/h6-17,22-23,30,39H,18-21H2,1-5H3,(H,35,41)/t22-,23+,30+/m0/s1	584.706	FNKQMQRSMOAQIH-DDFCPOBKSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:46867		lincs	LSM-14554;	;formula	C34H40N4O5
chebi:21054				mannonic acid				chebi:33752		pmid	863980	15358357	23314367
chebi:223316		chebi:8718		(+)-artemisinin		artemisinina	(3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-trimethyloctahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10(3H)-one	huanghuahaosu	C15H22O5	BLUAFEHZUWYNDE-NNWCWBAJSA-N	artemisinin	C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	Qing Hau Sau	Quing Hau Sau	282.33220	artemisininum	Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one	QHS	InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1	Qinghaosu	artemisinine	1,5,9-trimethyl-(1R,4S,5R,9R,12S,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one	arteannuin		chebi:25702	chebi:37667		wikipedia	Artemisinin;	;lincs	LSM-6546;	;kegg	C09538	D02481;	;formula	C15H22O5;	;lipid_maps_instance	LMPR0103190003;	;beilstein	4194670;	;metacyc	CPD-7561;	;knapsack	C00003359;	;reaxys	4194670;	;cas	63968-64-9;	;gmelin	1755493;	;pmid	22174561	7877142	19090980	8544181	15330155	18008167
chebi:87236				PF-670462		4-[1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine dihydrochloride	PSNKGVAXBSAHCH-UHFFFAOYSA-N	410.31600	InChI=1S/C19H20FN5.2ClH/c20-14-8-6-13(7-9-14)17-18(16-10-11-22-19(21)24-16)25(12-23-17)15-4-2-1-3-5-15;;/h6-12,15H,1-5H2,(H2,21,22,24);2*1H	Cl.Cl.Nc1nccc(n1)-c1c(ncn1C1CCCCC1)-c1ccc(F)cc1	C19H22Cl2FN5				cas	950912-80-8;	;pmid	17502429	21927596	22743604	22549116	20407760	23349822	23863866	23936135	25245819	22832921	22168824	24076244;	;formula	C19H22Cl2FN5;	;reaxys	11152377
chebi:9677				Triazolidinonethione		C12H12BrN3OS	Triazolidinonethione	JJFWXELSEBZXEF-UHFFFAOYSA-N	Brc1ccc(cc1)-n1c(=O)n2CCCCn2c1=S	4-Bromophenyl-1,2-tetramethylene-1,2,4-triazolidin-3-one-5-thione	326.213	InChI=1S/C12H12BrN3OS/c13-9-3-5-10(6-4-9)16-11(17)14-7-1-2-8-15(14)12(16)18/h3-6H,1-2,7-8H2				kegg	C10975;	;formula	C12H12BrN3OS
chebi:118245				N-[(2R,3R,6R)-6-[2-[[(4-chloroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide		C20H24ClN5O4	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)NC2=CC=C(C=C2)Cl)CO)NC(=O)C3=NC=CN=C3	OWGSILQKVGHWMO-NUJGCVRESA-N	InChI=1S/C20H24ClN5O4/c21-13-1-3-14(4-2-13)25-20(29)24-8-7-15-5-6-16(18(12-27)30-15)26-19(28)17-11-22-9-10-23-17/h1-4,9-11,15-16,18,27H,5-8,12H2,(H,26,28)(H2,24,25,29)/t15-,16-,18+/m1/s1	433.889				lincs	LSM-29694;	;formula	C20H24ClN5O4
chebi:118711				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]-2-methoxyacetamide		328.405	COCC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CC(=O)N2CCCCC2	C16H28N2O5	DVRCOHXMQROJRA-IHRRRGAJSA-N	InChI=1S/C16H28N2O5/c1-22-11-15(20)17-13-6-5-12(23-14(13)10-19)9-16(21)18-7-3-2-4-8-18/h12-14,19H,2-11H2,1H3,(H,17,20)/t12-,13-,14-/m0/s1				lincs	LSM-30160;	;formula	C16H28N2O5
chebi:123469				2-[(2S,5R,6R)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		455.504	C24H29N3O6	IDXOYAHYVHCYJQ-XCRNZQRYSA-N	InChI=1S/C24H29N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-7,10-11,15,18-19,22,28H,8-9,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18-,19+,22-/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4				lincs	LSM-34911;	;formula	C24H29N3O6
chebi:80463				17-Hydroxylinolenic acid		PSQSSLVXOIJSMX-XAFOFORCSA-N	CC(O)\\C=C/C\\C=C/C\\C=C/CCCCCCCC(O)=O	294.42900	InChI=1S/C18H30O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,7,9,13,15,17,19H,4-6,8,10-12,14,16H2,1H3,(H,20,21)/b3-2-,9-7-,15-13-	C18H30O3	(9Z,12Z,15Z)-17-Hydroxyoctadecatri-9,12,15-enoic acid				kegg	C16346;	;formula	C18H30O3
chebi:44932		chebi:37967	chebi:44928		acepromazine		acetopromazine	acepromazine	CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(C)=O	InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3	10-(3-dimethylaminopropyl)phenothiazine-3-ethylone	1-[10-(3-DIMETHYLAMINO-PROPYL)-10H-PHENOTHIAZIN-2-YL]-ETHANONE	1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethanone	acetazine	NOSIYYJFMPDDSA-UHFFFAOYSA-N	acetylpromazine	326.45686	C19H22N2OS	10-(3-dimethylaminopropyl)phenothiazin-3-yl methyl ketone		chebi:51867	chebi:76224		wikipedia	Acepromazine;	;lincs	LSM-4609;	;kegg	D07065;	;formula	C19H22N2OS	326.45686;	;beilstein	40187;	;patent	US4213981;	;pdbechem	PMZ;	;reaxys	40187;	;cas	61-00-7;	;hmdb	HMDB15552;	;drugbank	DB01614;	;pmid	23642485	24575797	23627379	24171559
chebi:103808				1-[[(4S,5S)-8-(2-cyclopentylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea		InChI=1S/C29H35F2N3O5S/c1-19-16-34(20(2)18-35)40(37,38)28-13-10-22(9-8-21-6-4-5-7-21)14-26(28)39-27(19)17-33(3)29(36)32-25-15-23(30)11-12-24(25)31/h10-15,19-21,27,35H,4-7,16-18H2,1-3H3,(H,32,36)/t19-,20+,27+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@H](C)CO	CROBQSVNIOLQSN-ASHZAFPQSA-N	C29H35F2N3O5S	575.669				lincs	LSM-15152;	;formula	C29H35F2N3O5S
chebi:132758				vanadyl sulfate pentahydrate		vanadium oxide sulfate pentahydrate	Oxosulfatovanadium pentahydrate	VOSO4.5H2O	vanadic sulfate pentahydrate	253.081	vanadium(IV) oxide sulfate pentahydrate	O.O.O.O.O.[V+2]=O.S(=O)(=O)([O-])[O-]	InChI=1S/H2O4S.5H2O.O.V/c1-5(2,3)4;;;;;;;/h(H2,1,2,3,4);5*1H2;;/q;;;;;;;+2/p-2	vanadium oxysulfate pentahydrate	YGYBXHQARYQUAY-UHFFFAOYSA-L	oxovanadium(2+) sulfate--water (1/5)	H10O10SV		chebi:87020		cas	14708-82-8	12439-96-2;	;reaxys	14277170;	;formula	H10O10SV;	;pmid	1918793	1866388	1910635	15573152
chebi:17597		chebi:12002	chebi:20396	chebi:43009	chebi:1857		4-hydroxybenzaldehyde		p-Hydroxybenzaldehyde	[H]C(=O)c1ccc(O)cc1	p-formylphenol	4-formylphenol	122.12134	C7H6O2	InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H	4-Hydroxybenzaldehyde	P-HYDROXYBENZALDEHYDE	RGHHSNMVTDWUBI-UHFFFAOYSA-N	4-hydroxybenzaldehyde		chebi:24673		wikipedia	4-Hydroxybenzaldehyde;	;um-bbd_compid	c0285;	;pdbechem	HBA;	;kegg	C00633;	;formula	C7H6O2;	;cas	123-08-0;	;metacyc	4-HYDROXYBENZALDEHYDE;	;knapsack	C00002657;	;reaxys	471352;	;beilstein	471352;	;hmdb	HMDB11718;	;gmelin	82654;	;drugbank	DB03560;	;pmid	22770225	21542597
chebi:118023				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide		498.636	InChI=1S/C27H34N2O5S/c1-20-7-10-24(11-8-20)35(32,33)28-25-12-9-23(34-26(25)19-30)18-27(31)29-15-13-22(14-16-29)17-21-5-3-2-4-6-21/h2-12,22-23,25-26,28,30H,13-19H2,1H3/t23-,25+,26+/m1/s1	BTASCBMIIFGVQJ-AFESJLNVSA-N	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	C27H34N2O5S				lincs	LSM-29472;	;formula	C27H34N2O5S
chebi:82699		chebi:29553		oritavancin		C86H97Cl3N10O26	LY333328	Chlorobiphenyl-chloroeremomycin	VHFGEBVPHAGQPI-LXKZPTCJSA-N	(4''R)-22-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-arabino-hexopyranosyl)-N(3'')-((4'-chloro(1,1'-biphenyl)-4-yl)methyl)vancomycin	(4''R)-22-O-(3-Amino-2,3,6-trideoxy-3-C-methyl-alpha-L-arabinohexopyranosyl)-N3''-(p-(p-chlorophenyl)benzyl)vancomycin	CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(NCc3ccc(cc3)-c3ccc(Cl)cc3)[C@@H](O)[C@H](C)O1)c(Cl)c2	1793.10100	InChI=1S/C86H97Cl3N10O26/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117)/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66-,67+,68-,69+,70+,71-,72+,74+,75-,76-,84-,85-,86-/m0/s1		chebi:24396		wikipedia	Oritavancin;	;kegg	C12034;	;formula	1793.10100	C86H97Cl3N10O26;	;cas	171099-57-3;	;pmid	25058176	25118105	24906505	24897083	25294303	25294250	24550323	24035967	24505091	25239268	25022588	22941898	24449768	23759507	23089749	23261897;	;reaxys	7608605
chebi:126620				[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-4-ylmethanone		C24H23N3O2	InChI=1S/C24H23N3O2/c28-15-22-19-10-13-27(24(29)17-8-11-25-12-9-17)23(19)20-14-18(6-7-21(20)26-22)16-4-2-1-3-5-16/h1-9,11-12,14,19,22-23,26,28H,10,13,15H2/t19-,22+,23-/m0/s1	GRKBDKSSJUREEH-PMOQBDJRSA-N	385.459	C1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=CC=C4)CO)C(=O)C5=CC=NC=C5				lincs	LSM-38183;	;formula	C24H23N3O2
chebi:118965				N-[(2R,3R,6S)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-pyridinecarboxamide		InChI=1S/C20H24ClN3O5S/c21-15-2-1-3-17(12-15)30(27,28)23-11-8-16-4-5-18(19(13-25)29-16)24-20(26)14-6-9-22-10-7-14/h1-3,6-7,9-10,12,16,18-19,23,25H,4-5,8,11,13H2,(H,24,26)/t16-,18+,19-/m0/s1	ZGRBCZVMEMXSST-UHOSZYNNSA-N	453.941	C1C[C@H]([C@@H](O[C@@H]1CCNS(=O)(=O)C2=CC(=CC=C2)Cl)CO)NC(=O)C3=CC=NC=C3	C20H24ClN3O5S				lincs	LSM-30414;	;formula	C20H24ClN3O5S
chebi:63508				oleandrigenin		C25H36O6	16-O-acetylgitoxigenin	432.54970	16beta-acetoxy-3beta,14-dihydroxy-5beta,14beta-card-20(22)-enolide	3beta,14,16beta-Trihydroxy-5-betacard-20(22)-enolide 16-acetate	InChI=1S/C25H36O6/c1-14(26)31-20-12-25(29)19-5-4-16-11-17(27)6-8-23(16,2)18(19)7-9-24(25,3)22(20)15-10-21(28)30-13-15/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18+,19-,20+,22+,23+,24-,25+/m1/s1	Oleandrisenin	16-Acetylgitoxigenin	IWCNCUVTGOMGKG-YOVVEKLRSA-N	Gitoxigenin 16-acetate	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2	(3beta,5beta,16beta)-16-acetoxy-3,14-dihydroxycard-20(22)-enolide		chebi:36836		cas	465-15-6;	;reaxys	98733;	;formula	C25H36O6;	;pmid	9263390	8855150	12416031	10952541	19274509	12054363	7739045
chebi:40274		chebi:63089		6-methylpurine		134.13860	SYMHUEFSSMBHJA-UHFFFAOYSA-N	Cc1ncnc2[nH]cnc12	6-methyl-7H-purine	6-Methyl-1H-purine	6-methyl-9H-purine	InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)	C6H6N4				cas	2004-03-7;	;drugbank	DB02113;	;pmid	14253484;	;formula	C6H6N4;	;reaxys	607866
chebi:18110		chebi:11883	chebi:11884	chebi:20191		3-phosphonatooxypyruvate(3-)		[O-]C(=O)C(=O)COP([O-])([O-])=O	InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3	phosphohydroxypyruvate	181.01754	2-oxo-3-(phosphonatooxy)propanoate	3-Phosphohydroxypyruvate	3-phospho-hydroxypyruvate	3-Phosphonooxypyruvate	C3H2O7P	LFLUCDOSQPJJBE-UHFFFAOYSA-K				kegg	C03232;	;metacyc	3-P-HYDROXYPYRUVATE;	;formula	C3H2O7P
chebi:18177		chebi:12581	chebi:21627	chebi:7220		N-acetylphenylethylamine		N-phenethylacetamide	CC(=O)NCCc1ccccc1	N-Acetylphenylethylamine	N-(2-Phenylethyl)-acetamide	163.21636	N-(2-phenylethyl)acetamide	InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)	N-beta-phenylethylacetamide	C10H13NO	MODKMHXGCGKTLE-UHFFFAOYSA-N	N-acetylphenethylamine		chebi:55469		cas	877-95-2;	;beilstein	2208721;	;kegg	C06746;	;formula	C10H13NO
chebi:124158				2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(2-methoxy-1-oxoethyl)amino]-2-oxanyl]-N-[(2-methoxyphenyl)methyl]acetamide		InChI=1S/C19H28N2O6/c1-25-12-19(24)21-15-8-7-14(27-17(15)11-22)9-18(23)20-10-13-5-3-4-6-16(13)26-2/h3-6,14-15,17,22H,7-12H2,1-2H3,(H,20,23)(H,21,24)/t14-,15+,17+/m1/s1	380.436	COCC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CC(=O)NCC2=CC=CC=C2OC	PZSXLCWRMIJETI-VYDXJSESSA-N	C19H28N2O6				lincs	LSM-35600;	;formula	C19H28N2O6
chebi:65413				antimycin A9		NAEDADOYRYAJDM-UHFFFAOYSA-N	8-butyl-3-{[3-formamido-2-hydroxybenzoyl]amino}-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl phenylacetate	InChI=1S/C29H34N2O9/c1-4-5-12-21-26(40-23(33)15-19-10-7-6-8-11-19)18(3)39-29(37)24(17(2)38-28(21)36)31-27(35)20-13-9-14-22(25(20)34)30-16-32/h6-11,13-14,16-18,21,24,26,34H,4-5,12,15H2,1-3H3,(H,30,32)(H,31,35)	C29H34N2O9	[H]C(=O)Nc1cccc(C(=O)NC2C(C)OC(=O)C(CCCC)C(OC(=O)Cc3ccccc3)C(C)OC2=O)c1O	554.58830		chebi:25000	chebi:24079	chebi:22702		reaxys	21457547;	;formula	C29H34N2O9;	;pmid	15813185
chebi:133504				etiocholanolone 3-glucuronide		etiocholanolone glucuronide	etiocholanolone 3-O-beta-D-glucuronide	C1[C@]2([C@]([C@]3([C@@](C(CC3)=O)(C1)C)[H])(CC[C@]4([C@@]2(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(O)=O)O)O)O)C)[H])[H])[H]	VFUIRAVTUVCQTF-GYFJWSTRSA-N	etiocholanolone 3-beta-glucuronide	466.565	InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/s1	(3beta,5beta)-17-oxoandrostan-3-yl beta-D-glucopyranosiduronic acid	C25H38O8	etiocholanolone 3-beta-D-glucuronide	17-oxo-5beta-androstan-3beta-yl beta-D-glucopyranosiduronic acid		chebi:26763	chebi:19168		hmdb	HMDB04484;	;pmid	25609240	25701608	10759475	7440707	21742123	7962311	12051338	2937683	13742168;	;formula	C25H38O8
chebi:95590				LSM-6969		KGPKEHLIXQTDQP-GPMSIDNRSA-N	C22H31N5O5S	477.579	InChI=1S/C22H31N5O5S/c1-6-7-17-8-18-21(23-9-17)32-19(15(2)10-27(22(18)29)16(3)13-28)11-26(5)33(30,31)20-12-25(4)14-24-20/h6-9,12,14-16,19,28H,10-11,13H2,1-5H3/t15-,16-,19-/m1/s1	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)S(=O)(=O)C3=CN(C=N3)C)C)[C@H](C)CO		chebi:35618		lincs	LSM-6969;	;formula	C22H31N5O5S
chebi:85715				L cluster		InChI=1S/C.8Fe.9S/q-4;;;;;;;;;;;;;;;;;	CFe8S9	GUSHURKVXUKOIR-UHFFFAOYSA-N	S1[Fe]23[S]4[Fe]5[S]2[Fe]26S[Fe]78[S]9[Fe]%10[S]%11[Fe]19[C-4]3271[Fe]4(S[Fe]%111[S]8%10)[S]56	747.35800				pmid	23019652;	;formula	CFe8S9
chebi:117455				N-[(1S,3R,4aS,9aR)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	LBWAYGFZRYCTOK-GRQFOZIHSA-N	494.537	C27H30N2O7	InChI=1S/C27H30N2O7/c30-13-24-27-20(19-9-17(4-6-21(19)36-27)29-26(32)8-15-1-2-15)10-18(35-24)11-25(31)28-12-16-3-5-22-23(7-16)34-14-33-22/h3-7,9,15,18,20,24,27,30H,1-2,8,10-14H2,(H,28,31)(H,29,32)/t18-,20+,24+,27-/m1/s1				lincs	LSM-28904;	;formula	C27H30N2O7
chebi:71491				(8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-CoA(4-)		C41H60N7O18P3S	1063.93700	VVLBCJHQULSXJN-QWOXCLFSSA-J	(8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-CoA	(8Z,11Z,14Z,17Z)-3-oxoeicosatetraenoyl-coenzyme A(4-)	InChI=1S/C41H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1	(8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-coenzyme A(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(8Z,11Z,14Z,14Z)-3-oxoicosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(8Z,11Z,14Z,17Z)-3-oxoeicosatetraenoyl-CoA(4-)		chebi:57347		formula	C41H60N7O18P3S
chebi:90269				(1,2-diaminocyclohexane)PtCl2		PNNCIXRVXCLADM-UHFFFAOYSA-L	(1,2-diaminocyclohexane)platinum(II) chloride	380.173	C12CCCCC1[NH2+][Pt-2]([NH2+]2)(Cl)Cl	C6H14Cl2N2Pt	dichloro(1,2-diaminocyclohexane)platinum(II)	DACHPt	InChI=1S/C6H14N2.2ClH.Pt/c7-5-3-1-2-4-6(5)8;;;/h5-6H,1-4,7-8H2;2*1H;/q;;;+2/p-2	dichloro(cyclohexane-1,2-diamine-kappa(2)N,N')platinum				cas	52691-24-4;	;pmid	22844591	24956488	26039249;	;formula	C6H14Cl2N2Pt;	;reaxys	14648575
chebi:121579				4-fluorobenzoic acid [(4-tert-butylcyclohexylidene)amino] ester		291.361	CC(C)(C)C1CC/C(=N\\OC(=O)C2=CC=C(C=C2)F)/CC1	C17H22FNO2	RRHVKRNPDCPLDF-CYVLTUHYSA-N	InChI=1S/C17H22FNO2/c1-17(2,3)13-6-10-15(11-7-13)19-21-16(20)12-4-8-14(18)9-5-12/h4-5,8-9,13H,6-7,10-11H2,1-3H3/b19-15-				lincs	LSM-33022;	;formula	C17H22FNO2
chebi:5313				gentiacaulein		2,8-Dihydroxy-1,6-dimethoxyxanthone	WYOSCUWDVFHQFY-UHFFFAOYSA-N	COc1cc(O)c2c(c1)oc1ccc(O)c(OC)c1c2=O	2,8-dihydroxy-1,6-dimethoxy-9H-xanthen-9-one	288.25220	InChI=1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-10-4-3-8(16)15(20-2)13(10)14(12)18/h3-6,16-17H,1-2H3	C15H12O6		chebi:35618	chebi:51149		kegg	C10064;	;formula	C15H12O6;	;cas	15402-27-4;	;pmid	14531031	15646999	25194343	14558348;	;knapsack	C00002952;	;reaxys	292628
chebi:107352				N-[[2-methyl-5-(2-oxazolo[4,5-b]pyridinyl)anilino]-sulfanylidenemethyl]-2-furancarboxamide		CC1=C(C=C(C=C1)C2=NC3=C(O2)C=CC=N3)NC(=S)NC(=O)C4=CC=CO4	378.406	FONMYXFCXOYTLI-UHFFFAOYSA-N	C19H14N4O3S	InChI=1S/C19H14N4O3S/c1-11-6-7-12(18-22-16-14(26-18)4-2-8-20-16)10-13(11)21-19(27)23-17(24)15-5-3-9-25-15/h2-10H,1H3,(H2,21,23,24,27)				lincs	LSM-18706;	;formula	C19H14N4O3S
chebi:53755				1-linolenyl-2-linoleyl-PAP		HXBZLJYQLHNONL-LOYOHVQTSA-N	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC(CNc1ccccc1)COC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC	InChI=1S/C45H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-44(47)49-41-43(40-46-42-36-32-31-33-37-42)50-45(48)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,31-33,36-37,43,46H,3-4,6,8-10,15-16,21-30,34-35,38-41H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-	C45H71NO4	N-{2-[(9Z,12Z)-octadeca-9,12-dien-1-yloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trien-1-yloxy]propyl}aniline	690.04950		chebi:33308		pmid	11304127;	;formula	C45H71NO4
chebi:89672				PC(18:0/20:4(8Z,11Z,14Z,17Z))		1-Stearoyl-2-eicsoic acid	PC aa C38:4	(2-{[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	Lecithin	Phosphatidylcholine(18:0/20:4)	Phosphatidylcholine(18:0/20:4w3)	1-Stearoyl-2-eicsoate	PC(18:0/20:4)	PC(18:0/20:4n3)	GPCho(18:0/20:4n3)	PC(18:0/20:4w3)	GPCho(18:0/20:4)	Phosphatidylcholine(38:4)	GPCho(18:0/20:4w3)	InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,44H,6-7,9,11-13,15,17-19,21,23-24,26,28-43H2,1-5H3/b10-8-,16-14-,22-20-,27-25-/t44-/m1/s1	810.137	PC(38:4)	Phosphatidylcholine(18:0/20:4n3)	1-Stearoyl-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine	C46H84NO8P	GPCho(38:4)	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	HAKKEJDMTIQLJH-UGKDIXSWSA-N		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08049;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO8P;	;pmid	24023812
chebi:39147				trichostatin C		7-(4-(dimethylamino)phenyl)-N-(beta-D-glucopyranosyloxy)-4,6-dimethyl-7-oxo-2,4-heptadienamide	C23H32N2O8	464.50886	InChI=1S/C23H32N2O8/c1-13(11-14(2)19(28)15-6-8-16(9-7-15)25(3)4)5-10-18(27)24-33-23-22(31)21(30)20(29)17(12-26)32-23/h5-11,14,17,20-23,26,29-31H,12H2,1-4H3,(H,24,27)/b10-5+,13-11+/t14-,17-,20-,21+,22-,23+/m1/s1	C[C@H](\\C=C(C)\\C=C\\C(=O)NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)c1ccc(cc1)N(C)C	Trichostatin C	1-O-({(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl}amino)-beta-D-glucopyranose	YECWTLGLNDDPGE-PIFXLSLCSA-N				beilstein	9234979;	;cas	68676-88-0;	;formula	C23H32N2O8
chebi:92676				N-(4-chloro-3-methylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide		CC1=C(C=CC(=C1)NS(=O)(=O)C2=CC3=C(C=C2)NC(=O)CC3)Cl	C16H15ClN2O3S	InChI=1S/C16H15ClN2O3S/c1-10-8-12(3-5-14(10)17)19-23(21,22)13-4-6-15-11(9-13)2-7-16(20)18-15/h3-6,8-9,19H,2,7H2,1H3,(H,18,20)	350.822	GTFOCOKDGPLBEK-UHFFFAOYSA-N				lincs	LSM-2847;	;formula	C16H15ClN2O3S
chebi:121074				N-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-4-propan-2-yloxybenzamide		DMAHLYYAJHRJTF-UHFFFAOYSA-N	479.378	CC(C)OC1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)S(=O)(=O)NC3=CC=C(C=C3)Cl	C22H20Cl2N2O4S	InChI=1S/C22H20Cl2N2O4S/c1-14(2)30-19-10-3-15(4-11-19)22(27)25-18-9-12-20(24)21(13-18)31(28,29)26-17-7-5-16(23)6-8-17/h3-14,26H,1-2H3,(H,25,27)		chebi:22702		lincs	LSM-32517;	;formula	C22H20Cl2N2O4S
chebi:116557				2-pyridin-4-yl-4-benzo[h][1]benzopyranone		LZCOBWKVDSSOBB-UHFFFAOYSA-N	C1=CC=C2C(=C1)C=CC3=C2OC(=CC3=O)C4=CC=NC=C4	C18H11NO2	InChI=1S/C18H11NO2/c20-16-11-17(13-7-9-19-10-8-13)21-18-14-4-2-1-3-12(14)5-6-15(16)18/h1-11H	273.286				lincs	LSM-28012;	;formula	C18H11NO2
chebi:116583				3-[(2,4-difluorophenoxy)methyl]-4-methoxybenzaldehyde		InChI=1S/C15H12F2O3/c1-19-14-4-2-10(8-18)6-11(14)9-20-15-5-3-12(16)7-13(15)17/h2-8H,9H2,1H3	COC1=C(C=C(C=C1)C=O)COC2=C(C=C(C=C2)F)F	C15H12F2O3	ARAMEYDTNQOQNB-UHFFFAOYSA-N	278.251				lincs	LSM-28038;	;formula	C15H12F2O3
chebi:16350		chebi:37071	chebi:4424	chebi:14119		2'-deoxyribonucleoside 5'-diphosphate		C5H11O9P2R	277.083	2'-deoxyribonucleoside 5'-diphosphates	O[C@H]1C[C@H]([*])O[C@@H]1COP(O)(=O)OP(O)(O)=O	Deoxynucleoside diphosphate		chebi:37016		kegg	C03786;	;formula	C5H11O9P2R
chebi:119446				LSM-30895		454.560	CCOC(=O)N(C)C[C@@H]1[C@H](CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO1)[C@@H](C)CO)C	C26H34N2O5	InChI=1S/C26H34N2O5/c1-5-32-26(31)27(4)15-24-18(2)14-28(19(3)16-29)25(30)23-13-9-8-12-22(23)21-11-7-6-10-20(21)17-33-24/h6-13,18-19,24,29H,5,14-17H2,1-4H3/t18-,19-,24+/m0/s1	SVRUDDLQEWNAQN-AXHZCLLHSA-N				lincs	LSM-30895;	;formula	C26H34N2O5
chebi:5724				hippeastrine		DGQPIOQRPAGNGB-DANNLKNASA-N	InChI=1S/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3/t11-,14-,15+,16+/m0/s1	(5S,5aS,12bS,12cS)-5-hydroxy-1-methyl-2,3,5,5a,12b,12c-hexahydro[1,3]dioxolo[6,7]isochromeno[3,4-g]indol-7(1H)-one	315.32060	C17H17NO5	[H][C@]12OC(=O)c3cc4OCOc4cc3[C@@]1([H])[C@]1([H])N(C)CCC1=C[C@@H]2O		chebi:18946	chebi:35681		lincs	LSM-3588;	;kegg	C08528;	;formula	C17H17NO5;	;cas	477-17-8;	;pmid	8229020;	;knapsack	C00001572;	;reaxys	51553
chebi:110832				N-[(5S,6S,9S)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		BJYPLSOQEPUFOR-XOWTYJCDSA-N	InChI=1S/C26H33F2N3O4/c1-16-12-31(13-19-10-20(27)6-9-23(19)28)17(2)15-35-24-11-21(29-18(3)32)7-8-22(24)26(33)30(4)14-25(16)34-5/h6-11,16-17,25H,12-15H2,1-5H3,(H,29,32)/t16-,17-,25+/m0/s1	C26H33F2N3O4	489.556	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=C(C=CC(=C3)F)F		chebi:24995		lincs	LSM-22276;	;formula	C26H33F2N3O4
chebi:9036				sarpagine		10,17-sarpagandiol	raupin	VTVQHYQGTTVKDE-CCUKBNNFSA-N	C19H22N2O2	Sarpagine	sarpagan-10,17-diol	sarpagine	InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2-/t12-,15+,17-,18-/m0/s1	310.39020	[H]\\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@]([H])(CO)[C@]2([H])Cc1c3[nH]c2ccc(O)cc12		chebi:15734		kegg	C09239;	;formula	C19H22N2O2;	;cas	482-68-8;	;metacyc	CPD-4243;	;knapsack	C00001767;	;reaxys	46792
chebi:82741				(5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA		(5Z,11Z,14Z,17Z)-icosatetraenoyl-coenzyme A	S-[(5Z,11Z,14Z,17Z)-icosa-5,11,14,17-tetraenoyl]-coenzyme A	(5Z,11Z,14Z,17Z)-eicosatetraenoyl-CoA	1053.98600	InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,17-18,28-30,34-36,40,51-52H,4,7,10,13-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-,18-17-/t30-,34-,35-,36+,40-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(5Z,11Z,14Z,17Z)-icosa-5,11,14,17-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C41H66N7O17P3S	(5Z,11Z,14Z,17Z)-eicosatetraenoyl-coenzyme A	NZYUEBLTGZPFJL-JZLOKNPHSA-N	CC\\C=C/C\\C=C/C\\C=C/CCCC\\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:33184	chebi:51006		formula	C41H66N7O17P3S
chebi:104309				2-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=N3	C26H34N4O6	UPGINRWREGYSMW-IXFSTUDKSA-N	498.572	InChI=1S/C26H34N4O6/c1-17-13-30(26(33)21-8-6-7-11-27-21)18(2)15-36-22-12-19(28-24(31)16-34-4)9-10-20(22)25(32)29(3)14-23(17)35-5/h6-12,17-18,23H,13-16H2,1-5H3,(H,28,31)/t17-,18+,23-/m0/s1		chebi:24995		lincs	LSM-15674;	;formula	C26H34N4O6
chebi:51490				phenylmagnesium chloride		Cl[Mg]c1ccccc1	InChI=1S/C6H5.ClH.Mg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1	136.86160	chlorophenylmagnesium	GQONLASZRVFGHI-UHFFFAOYSA-M	chloro(phenyl)magnesium	C6H5ClMg				cas	100-59-4;	;beilstein	3539734;	;gmelin	3047;	;formula	C6H5ClMg
chebi:17787		chebi:13447	chebi:9803	chebi:22091		UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine		UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine	KOJCFMYSTWNMQW-LNGUGUEYSA-N	InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/t29?,30?,31-,32-,36-,37-,38-,39-,40-,41-,42?/m1/s1	CCCCCCCCCCCC(O)CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	UDP-2,3-bis(beta-hydroxymyristoyl)-D-glucosamine	uridine 5'-{3-[2-deoxy-2-(3-hydroxytetradecanamido)-3-O-(3-hydroxytetradecanoyl)-D-glucopyranosyl] dihydrogen diphosphate}	C43H77N3O20P2	1018.02722	UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine		chebi:35262		kegg	C04652;	;formula	C43H77N3O20P2
chebi:125004				(1S,5R)-3-[(3-fluorophenyl)methyl]-7-[4-(3-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		372.479	CC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=CC(=CC=C5)F	WHPSFYUBLFYTTM-XMGLRAKGSA-N	InChI=1S/C25H25FN2/c1-17-4-2-6-21(12-17)19-8-10-20(11-9-19)25-23-15-28(16-24(25)27-23)14-18-5-3-7-22(26)13-18/h2-13,23-25,27H,14-16H2,1H3/t23-,24+,25?	C25H25FN2				lincs	LSM-36466;	;formula	C25H25FN2
chebi:88262				(9Z,12E)-hexadecadienoyl-containing glycerolipid		C(CCCCCCC/C=C\\C/C=C/CCC)(=O)*	C16H27OR	235.386	a (9Z,12E)-hexadecadienoyl-containing glycerolipid		chebi:33308		formula	C16H27OR
chebi:33951				psicose		allulose	C6H12O6				wikipedia	Psicose;	;pmid	22569636	22224918;	;formula	C6H12O6
chebi:127857				4-[[[(2R,3S)-8-[[cyclopropyl(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C28H35N3O6	InChI=1S/C28H35N3O6/c1-17-13-31(18(2)16-32)27(34)23-12-22(29-26(33)20-8-9-20)10-11-24(23)37-25(17)15-30(3)14-19-4-6-21(7-5-19)28(35)36/h4-7,10-12,17-18,20,25,32H,8-9,13-16H2,1-3H3,(H,29,33)(H,35,36)/t17-,18+,25-/m0/s1	KUULAZFVSMPUFO-ATLLOTDBSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	509.595		chebi:22723		lincs	LSM-39413;	;formula	C28H35N3O6
chebi:27952		chebi:10629	chebi:25827		p-Methoxycinnamaldehyde		162.186	InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+	AXCXHFKZHDEKTP-NSCUHMNNSA-N	p-methoxycinnamaldehyde	4-Methoxycinnamaldehyde	p-Methoxycinnamaldehyde	COc1ccc(cc1)\\C=C\\C=O	C10H10O2		chebi:23245		cas	1963-36-6;	;kegg	C10475;	;knapsack	C00002757;	;formula	C10H10O2
chebi:76483				(2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA(4-)		(2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-coenzyme A(4-)	1298.40100	InChI=1S/C59H98N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,38-39,46-48,52-54,58,69-70H,4,7,10,13,16,19-37,40-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,39-38+/t48-,52-,53-,54+,58-/m1/s1	2trans,23cis,26cis,29cis,32cis,35cis-octatriacontahexaenoyl-CoA(4-)	YGURXRLJAPLDGC-IQFANKKTSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,23Z,26Z,29Z,32Z,35Z)-octatriaconta-2,23,26,29,32,35-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	C59H94N7O17P3S		chebi:58856		formula	C59H94N7O17P3S
chebi:103023				(2S,3S,4S)-2-cyano-4-(hydroxymethyl)-N-(2-methoxyphenyl)-3-phenyl-1-azetidinecarboxamide		337.373	MOIIHOSYSQGYMW-NUJGCVRESA-N	C19H19N3O3	InChI=1S/C19H19N3O3/c1-25-17-10-6-5-9-14(17)21-19(24)22-15(11-20)18(16(22)12-23)13-7-3-2-4-8-13/h2-10,15-16,18,23H,12H2,1H3,(H,21,24)/t15-,16-,18+/m1/s1	COC1=CC=CC=C1NC(=O)N2[C@@H]([C@H]([C@H]2C#N)C3=CC=CC=C3)CO				lincs	LSM-14369;	;formula	C19H19N3O3
chebi:128711				1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CN(C)CC5=CC=C(C=C5)OC6=CC=CC=C6)[C@@H](C)CO	InChI=1S/C37H40N4O7/c1-24-19-41(25(2)22-42)36(43)31-17-27(38-37(44)39-28-12-16-33-34(18-28)46-23-45-33)11-15-32(31)48-35(24)21-40(3)20-26-9-13-30(14-10-26)47-29-7-5-4-6-8-29/h4-18,24-25,35,42H,19-23H2,1-3H3,(H2,38,39,44)/t24-,25+,35+/m1/s1	C37H40N4O7	SIHGKWCNYKQFFR-LXKIIJEASA-N	652.738		chebi:35618		lincs	LSM-40265;	;formula	C37H40N4O7
chebi:113787				N-[(2S,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		LXJZSYGAJCUBQM-UMEGOILYSA-N	InChI=1S/C28H32N4O6S/c1-19-16-32(20(2)18-33)28(35)23-10-7-11-24(30-27(34)21-12-14-29-15-13-21)26(23)38-25(19)17-31(3)39(36,37)22-8-5-4-6-9-22/h4-15,19-20,25,33H,16-18H2,1-3H3,(H,30,34)/t19-,20-,25-/m1/s1	552.644	C28H32N4O6S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO		chebi:35358		lincs	LSM-25219;	;formula	C28H32N4O6S
chebi:133706				propyl 4-hydroxybenzoate sulfate		InChI=1S/C10H12O6S/c1-2-7-15-10(11)8-3-5-9(6-4-8)16-17(12,13)14/h3-6H,2,7H2,1H3,(H,12,13,14)	260.265	propyl 4-(sulfooxy)benzoate	WEKBGFBWJOHXKR-UHFFFAOYSA-N	propyl 4-sulfooxybenzoate	propylparaben sulfate	propyl paraben sulfate	propyl p-hydroxybenzoate sulfate	O(C(C=1C=CC(=CC1)OS(O)(=O)=O)=O)CCC	propyl para-hydroxybenzoate sulfate	C10H12O6S		chebi:36054	chebi:37919		formula	C10H12O6S
chebi:133673				glyphosate(1-)		168.065	InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p-1	O=C([O-])C[NH2+]CP(=O)(O)[O-]	XDDAORKBJWWYJS-UHFFFAOYSA-M	C3H7NO5P	glyphosate				formula	C3H7NO5P
chebi:30324				tetracyanoaurate(1-)		ABVLADAWXOXTAS-UHFFFAOYSA-N	InChI=1S/4CN.Au/c4*1-2;/q;;;;-1	[Au(CN)4](-)	301.03631	tetracyanidoaurate(III)	C4AuN4	tetracyanidoaurate(1-)	N#C[Au-](C#N)(C#N)C#N				gmelin	27109;	;formula	C4AuN4;	;molbase	494
chebi:70110				cornusalterin B		VXRYSPWFQKBSPW-SGNIKCMYSA-N	COC(C)(C)\\C=C\\C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	C31H52O2	InChI=1S/C31H52O2/c1-21(11-10-17-27(2,3)33-9)22-14-19-31(8)24-12-13-25-28(4,5)26(32)16-18-29(25,6)23(24)15-20-30(22,31)7/h10,17,21-25H,11-16,18-20H2,1-9H3/b17-10+/t21-,22-,23-,24+,25-,29+,30-,31+/m0/s1	456.74340	(13alpha,14beta,17alpha,20S,23E)-25-methoxylanost-23-en-3-one		chebi:36130	chebi:25698		pmid	21182258;	;formula	C31H52O2;	;reaxys	21220907
chebi:96748				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid propan-2-yl ester		C20H35N5O5	InChI=1S/C20H35N5O5/c1-14(2)30-20(28)23(5)11-18-15(3)9-25(16(4)12-26)19(27)7-6-8-24-10-17(13-29-18)21-22-24/h10,14-16,18,26H,6-9,11-13H2,1-5H3/t15-,16-,18-/m1/s1	425.523	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC(C)C)N=N2)[C@H](C)CO	FYUBIBUWDYYNKH-JFIYKMOQSA-N		chebi:24995		lincs	LSM-8127;	;formula	C20H35N5O5
chebi:86364				manganese(II) sulfate monohydrate		ISPYRSDWRDQNSW-UHFFFAOYSA-L	MnSO4.H2O	manganese(2+) sulfate--water (1/1)	Manganese sulfate	InChI=1S/Mn.H2O4S.H2O/c;1-5(2,3)4;/h;(H2,1,2,3,4);1H2/q+2;;/p-2	manganese(2+) sulfate monohydrate	169.01600	manganese(2+) sulphate monohydrate	manganese(II) sulphate monohydrate	H2MnO5S	Manganese sulfate monohydrate	Manganous sulfate monohydrate	Manganese sulfate hydrate	O.[Mn++].[O-]S([O-])(=O)=O				wikipedia	Manganese(II)_sulfate;	;kegg	D04854;	;formula	H2MnO5S;	;cas	10034-96-5;	;reaxys	13153017;	;pmid	26097037
chebi:26255		chebi:72751		prenylquinone		polyprenylquinone	polyprenylquinones	prenylquinones		chebi:25830		pmid	21777468	21844348	3985624	19928587	22371323
chebi:32328				3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid		cis-3-(2-carboxyethenyl)-3,5-cyclohexadiene-1,2-diol	182.17330	C9H10O4	3-[rel-(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoic acid	3-[rel-(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]acrylic acid				formula	C9H10O4
chebi:104932				1-(4-bromo-2-fluorophenyl)-3-(3-chlorophenyl)urea		InChI=1S/C13H9BrClFN2O/c14-8-4-5-12(11(16)6-8)18-13(19)17-10-3-1-2-9(15)7-10/h1-7H,(H2,17,18,19)	343.579	SLVVATXCONJWRI-UHFFFAOYSA-N	C1=CC(=CC(=C1)Cl)NC(=O)NC2=C(C=C(C=C2)Br)F	C13H9BrClFN2O				lincs	LSM-16295;	;formula	C13H9BrClFN2O
chebi:67018				N-(2-hydroxyhexadecanoyl)eicosasphinganine		RRAZIZSGJDNXLF-GWDKEWMYSA-N	583.96910	N-[(2S,3R)-1,3-dihydroxyicosan-2-yl]2-hydroxyhexadecanamide	N-(2-hydroxyhexadecanoyl)-C20-sphinganine	C36H73NO4	N-(2-hydroxyhexadecanoyl)icosasphinganine	N-[(2S,3R)-1,3-dihydroxyeicosan-2-yl]2-hydroxyhexadecanamide	InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-34(39)33(32-38)37-36(41)35(40)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h33-35,38-40H,3-32H2,1-2H3,(H,37,41)/t33-,34+,35?/m0/s1	Cer(d20:0/16:0(2OH))	CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCC	DHC-B' 20:0/16:0		chebi:71984		formula	C36H73NO4;	;lipid_maps_instance	LMSP02020035
chebi:66669				8-hydroxymanzamine A		C36H44N4O2	564.76020	(4aR,7S,7aR,13Z,14aR,15aR,18Z)-5-(8-hydroxy-9H-beta-carbolin-1-yl)-4,4a,9,10,11,12,14a,15-octahydro-3H-7,2-oct[3]enoazocino[1',2':1,5]pyrrolo[2,3-i]isoquinolin-7(1H,7aH)-ol	[H][C@]12C[C@]34CN5CCCC\\C=C/CC[C@](O)(C=C(c6nccc7c8cccc(O)c8[nH]c67)[C@]3([H])CC5)[C@]4([H])N1CCCC\\C=C/2	InChI=1S/C36H44N4O2/c41-30-14-11-13-26-27-15-18-37-32(33(27)38-31(26)30)28-23-36(42)17-8-4-1-2-5-9-19-39-21-16-29(28)35(24-39)22-25-12-7-3-6-10-20-40(25)34(35)36/h1,4,7,11-15,18,23,25,29,34,38,41-42H,2-3,5-6,8-10,16-17,19-22,24H2/b4-1-,12-7-/t25-,29-,34+,35-,36-/m0/s1	AMSNINGPDSUBHZ-WAUQNXBMSA-N				cas	154466-37-2;	;pmid	8158160	17708655;	;formula	C36H44N4O2;	;reaxys	7064471
chebi:111412				5-methyl-5-pentyl-2-phenyl-1,2,4-triazolidine-3-thione		PNZKZFFPLXJZJA-UHFFFAOYSA-N	InChI=1S/C14H21N3S/c1-3-4-8-11-14(2)15-13(18)17(16-14)12-9-6-5-7-10-12/h5-7,9-10,16H,3-4,8,11H2,1-2H3,(H,15,18)	CCCCCC1(NC(=S)N(N1)C2=CC=CC=C2)C	C14H21N3S	263.403				lincs	LSM-22868;	;formula	C14H21N3S
chebi:52103				LoLo-1 dye		C47H54Br2I4N8S2	LOLO-1 iodide	FTHOOPKJNUQDMN-UHFFFAOYSA-J	2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(6-bromo-4-methyl[1,3]thiazolo[4,5-b]pyridin-4-ium) tetraiodide	InChI=1S/C47H54Br2N8S2.4HI/c1-52-32-36(48)30-42-46(52)50-44(58-42)28-34-18-22-54(40-16-9-7-14-38(34)40)20-11-24-56(3,4)26-13-27-57(5,6)25-12-21-55-23-19-35(39-15-8-10-17-41(39)55)29-45-51-47-43(59-45)31-37(49)33-53(47)2;;;;/h7-10,14-19,22-23,28-33H,11-13,20-21,24-27H2,1-6H3;4*1H/q+4;;;;/p-4	1462.54100	[I-].[I-].[I-].[I-].[H]C(c1nc2[n+](C)cc(Br)cc2s1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cc(Br)cc4s3)c3ccccc23)c2ccccc12				formula	C47H54Br2I4N8S2
chebi:52377				ergosteryl oleate		[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C/CCCCCCCC)[C@H](C)\\C=C\\[C@H](C)C(C)C	VVZNLLXLOKRQPH-NZIRWOIASA-N	InChI=1S/C46H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,24-27,35-37,39,41-43H,8-14,17-23,28-34H2,1-7H3/b16-15-,25-24+/t36-,37+,39-,41+,42-,43-,45-,46+/m0/s1	661.09440	22E-ergosta-5,7,22-trien-3beta-yl (9Z)-octadec-9-enoate	C46H76O2		chebi:52320		formula	C46H76O2
chebi:74654				JP-8g		CC(=O)n1c(C)nc2Oc3c(c(=O)oc4ccc(F)cc34)[C@]3(C(=O)N(CC=C)c4c(F)cccc34)c2c1=O	WVKHBHOIOXXGLG-MHZLTWQESA-N	517.43720	C27H17F2N3O6	(7R)-9-acetyl-1'-allyl-2,7'-difluoro-10-methyl-6H-spiro[chromeno[3',4':5,6]pyrano[2,3-d]pyrimidine-7,3'-indole]-2',6,8(1'H,9H)-trione	InChI=1S/C27H17F2N3O6/c1-4-10-31-21-16(6-5-7-17(21)29)27(26(31)36)19-22(15-11-14(28)8-9-18(15)37-25(19)35)38-23-20(27)24(34)32(13(3)33)12(2)30-23/h4-9,11H,1,10H2,2-3H3/t27-/m0/s1		chebi:38459		reaxys	22422170;	;formula	C27H17F2N3O6
chebi:27475		chebi:3973	chebi:23428		cyanidin 3-O-beta-D-galactoside		RKWHWFONKJEUEF-WVXKDWSHSA-O	449.38430	C21H21O11	OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O	Cyanidin 3-O-galactoside	InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1	3-(beta-D-galactopyranosyloxy)-3',4',5,7-tetrahydroxyflavylium		chebi:28034		kegg	C08647;	;formula	C21H21O11;	;beilstein	3920159;	;pmid	22739086	19351112	21302942	23215441;	;knapsack	C00006652;	;reaxys	3920159
chebi:74472				lysophosphatidylcholine 26:0		lysophosphatidylcholine(26:0)	LPC 26:0	Lyso-PC(26:0)	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	C34H70NO7P	635.4889579	LPC(26:0)		chebi:60479		formula	C34H70NO7P
chebi:32172				Suplatast tosilate		CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1	Ipd 1151T (TN)	DYZJXZOQQRXDLE-UHFFFAOYSA-O	Suplatast tosilate	Suplatast tosylate	C16H26NO4S.C7H7O3S	328.449	InChI=1S/C16H25NO4S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3/h5-8,14,18H,4,9-12H2,1-3H3/p+1		chebi:13248		cas	94055-75-1	94055-76-2;	;kegg	C12869;	;formula	C16H26NO4S.C7H7O3S
chebi:83662				lysidine monophosphate(1-)		InChI=1S/C15H26N5O9P/c16-8(14(23)24)3-1-2-5-18-15-19-10(17)4-6-20(15)13-12(22)11(21)9(29-13)7-28-30(25,26)27/h4,6,8-9,11-13,21-22H,1-3,5,7,16H2,(H,23,24)(H2,17,18,19)(H2,25,26,27)/p-1/t8-,9+,11+,12+,13+/m0/s1	RKOISILXSYNZKS-IINAIABHSA-M	450.36140	[NH3+][C@@H](CCCCNc1[nH+]c(=N)ccn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O	C15H25N5O9P				formula	C15H25N5O9P
chebi:30312				tetraammineaquacopper(2+)		InChI=1S/Cu.4H3N.H2O/h;4*1H3;1H2/q+2;;;;;	[Cu(NH3)4(OH2)](2+)	[H][O]([H])[Cu++]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]	149.68352	CuH14N4O	WRURTKBRGOGIAO-UHFFFAOYSA-N	tetraammineaquacopper(II)	tetraammineaquacopper(2+)				molbase	977;	;formula	CuH14N4O
chebi:96520				4-fluoro-N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		592.702	NAXOUWLFRBOFLI-OSOCVKALSA-N	InChI=1S/C28H33FN2O7S2/c1-19-16-31(20(2)18-32)40(35,36)28-14-9-21(24-7-5-6-8-25(24)37-4)15-26(28)38-27(19)17-30(3)39(33,34)23-12-10-22(29)11-13-23/h5-15,19-20,27,32H,16-18H2,1-4H3/t19-,20-,27-/m0/s1	C28H33FN2O7S2	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO		chebi:35358		lincs	LSM-7899;	;formula	C28H33FN2O7S2
chebi:99515				LSM-10894		479.524	COCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4F)[C@H]1N2S(=O)(=O)C)CO	YXSNWGVIGBSYFO-KCUHQSDYSA-N	InChI=1S/C22H26FN3O6S/c1-32-10-9-24-21(28)19-15(12-27)18-11-25-17(20(19)26(18)33(2,30)31)8-7-14(22(25)29)13-5-3-4-6-16(13)23/h3-8,15,18-20,27H,9-12H2,1-2H3,(H,24,28)/t15-,18-,19+,20+/m0/s1	C22H26FN3O6S				lincs	LSM-10894;	;formula	C22H26FN3O6S
chebi:85886				3-dehydrocarnityl CoA		909.70900	QNOIWONXQXNHSB-SVHODSNWSA-O	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[N+](C)(C)C	InChI=1S/C28H47N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-15,17,21-23,27,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p+1/t17-,21-,22-,23+,27-/m1/s1	3-dehydrocarnityl coenzyme A	C28H48N8O18P3S		chebi:17984	chebi:35267		pmid	19406895;	;formula	C28H48N8O18P3S
chebi:79444				17beta-Hydroxy-2alpha-(methoxymethyl)-17-methyl-5alpha-androstan-3-one		348.51940	C22H36O3	COC[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]23)CC1=O	WACMAERIMWMBMZ-BOQKZASQSA-N	InChI=1S/C22H36O3/c1-20-12-14(13-25-4)19(23)11-15(20)5-6-16-17(20)7-9-21(2)18(16)8-10-22(21,3)24/h14-18,24H,5-13H2,1-4H3/t14-,15-,16+,17-,18-,20-,21-,22-/m0/s1				kegg	C14919;	;formula	C22H36O3
chebi:5643				Heliotrine		CO[C@H](C)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12	9-Heliotrylheliotridine	313.390	Heliotrine	C16H27NO5	LMFKRLGHEKVMNT-UJDVCPFMSA-N	InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+/m1/s1				cas	303-33-3;	;kegg	C10324;	;knapsack	C00002090;	;formula	C16H27NO5
chebi:1646				3-Oxooctanoyl-[acp]		3-Oxooctanoyl-[acyl-carrier protein]	3-Oxooctanoyl-[acp]	CCCCCC(=O)CC(=O)S[*]	C8H13O2SR		chebi:84646		kegg	C05750;	;formula	C8H13O2SR
chebi:125384				2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy-phenylmethyl]aniline		C21H26N2O	KZFDKINRISJFCO-UHFFFAOYSA-N	InChI=1S/C21H26N2O/c1-23-16-11-12-17(23)14-18(13-16)24-21(15-7-3-2-4-8-15)19-9-5-6-10-20(19)22/h2-10,16-18,21H,11-14,22H2,1H3	322.445	CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4N				lincs	LSM-36867;	;formula	C21H26N2O
chebi:82475				4-Hydroxyazobenzene		C12H10N2O	BEYOBVMPDRKTNR-BUHFOSPRSA-N	InChI=1S/C12H10N2O/c15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,15H/b14-13+	198.22060	Oc1ccc(cc1)\\N=N\\c1ccccc1	4-(Phenylazo)phenol				cas	1689-82-3;	;kegg	C19433;	;formula	C12H10N2O
chebi:92107				N-[2-[2-(phenylmethyl)-1H-indol-3-yl]ethyl]pentanamide		CCCCC(=O)NCCC1=C(NC2=CC=CC=C21)CC3=CC=CC=C3	334.455	HDOIPCLEKCEANF-UHFFFAOYSA-N	InChI=1S/C22H26N2O/c1-2-3-13-22(25)23-15-14-19-18-11-7-8-12-20(18)24-21(19)16-17-9-5-4-6-10-17/h4-12,24H,2-3,13-16H2,1H3,(H,23,25)	C22H26N2O				lincs	LSM-2108;	;formula	C22H26N2O
chebi:61334				alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp		InChI=1S/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)56-25-12(6-37)54-29(13(33-8(2)38)26(25)57-31-22(47)18(43)15(40)9(3-34)52-31)58-27-16(41)10(4-35)53-32(23(27)48)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25+,26+,27-,28?,29-,30-,31-,32-/m0/s1	Fucalpha1->4(Galbeta1->3)GlcNAcbeta1->3Galbeta1->4Glc	853.77080	alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	Lacto-N-fucopentaose II	alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc	Lewis a	6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose	C32H55NO25	Lacto-N-fucopentaitol II	Lewis a pentasaccharide	DUKURNFHYQXCJG-JEOLMMCMSA-N	Galbeta1->3(Fucalpha1->4)GlcNAcbeta1->3Galbeta1->4Glc	LNF-II	alpha-Fuc-(1->4)-[beta-Gal-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-Glc				kegg	G00623;	;pmid	11425797	3274083	8675304	2171767	12354382	9271064	2776132	7574700;	;formula	C32H55NO25;	;reaxys	6050703
chebi:46801				undecaethylene glycol		InChI=1S/C22H46O12/c23-1-3-25-5-7-27-9-11-29-13-15-31-17-19-33-21-22-34-20-18-32-16-14-30-12-10-28-8-6-26-4-2-24/h23-24H,1-22H2	C22H46O12	3,6,9,12,15,18,21,24,27,30-decaoxadotriacontane-1,32-diol	PSVXZQVXSXSQRO-UHFFFAOYSA-N	502.59344	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO		chebi:46793		beilstein	6235143;	;formula	C22H46O12
chebi:99445				N-[(4S,7R,8R)-5-[(4-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=C(C=C3)F	485.549	C26H32FN3O5	OZIBRDAYFOJMNO-KCYKTTMJSA-N	InChI=1S/C26H32FN3O5/c1-16-13-30(25(32)19-6-8-20(27)9-7-19)17(2)15-35-23-11-10-21(28-18(3)31)12-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,31)/t16-,17+,24+/m1/s1		chebi:24995		lincs	LSM-10824;	;formula	C26H32FN3O5
chebi:128082				[(8S,9R,10S)-9-(4-bromophenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		BPXIJHYHDMHCDK-RBSFLKMASA-N	C15H21BrN2O	C1CCN2[C@H](CNC1)[C@H]([C@H]2CO)C3=CC=C(C=C3)Br	InChI=1S/C15H21BrN2O/c16-12-5-3-11(4-6-12)15-13-9-17-7-1-2-8-18(13)14(15)10-19/h3-6,13-15,17,19H,1-2,7-10H2/t13-,14-,15-/m1/s1	325.244				lincs	LSM-39638;	;formula	C15H21BrN2O
chebi:61854				12-(2-hexylcyclopropyl)-3-hydroxy-2-\{[(2S)-2-hydroxytetradecanoyl]amino\}dodecyl alpha-D-Man-(1->2)-alpha-D-Gal-(1->6)-alpha-D-GlcN-(1->4)-alpha-D-GlcA		CCCCCCCCCCCC[C@H](O)C(=O)NC(CO[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O)C(O)=O)C(O)CCCCCCCCCC1CC1CCCCCC	InChI=1S/C59H108N2O24/c1-3-5-7-9-10-11-12-15-19-23-27-37(65)54(75)61-35(36(64)26-22-18-16-13-14-17-21-25-34-28-33(34)24-20-8-6-4-2)31-78-57-50(74)48(72)51(53(85-57)55(76)77)83-56-41(60)45(69)44(68)40(82-56)32-79-59-52(47(71)43(67)39(30-63)81-59)84-58-49(73)46(70)42(66)38(29-62)80-58/h33-53,56-59,62-74H,3-32,60H2,1-2H3,(H,61,75)(H,76,77)/t33?,34?,35?,36?,37-,38+,39+,40+,41+,42+,43-,44+,45+,46-,47-,48+,49-,50+,51-,52+,53-,56+,57-,58+,59-/m0/s1	12-(2-hexylcyclopropyl)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}dodecyl alpha-D-Manp-(1->2)-alpha-D-Galp-(1->6)-alpha-D-GlcpN-(1->4)-alpha-D-GlcpA	1229.48780	C59H108N2O24	12-(2-hexylcyclopropyl)-3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}dodecyl alpha-D-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosiduronic acid	DGQHPSAPPOUWQY-IHLGJREHSA-N				pmid	10923808	1959589;	;formula	C59H108N2O24
chebi:121780				4,6-bis(1-imidazolyl)-N,N-diphenyl-1,3,5-triazin-2-amine		InChI=1S/C21H16N8/c1-3-7-17(8-4-1)29(18-9-5-2-6-10-18)21-25-19(27-13-11-22-15-27)24-20(26-21)28-14-12-23-16-28/h1-16H	C21H16N8	TVBVXZRVHVVBFL-UHFFFAOYSA-N	C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=NC(=NC(=N3)N4C=CN=C4)N5C=CN=C5	380.406				lincs	LSM-33223;	;formula	C21H16N8
chebi:100430				LSM-11805		503.634	YAQCSVWFCUIVLJ-OUDXUNEISA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4CC4)C5=CC=CC=C5N2C)[C@H](C)CO	C30H37N3O4	InChI=1S/C30H37N3O4/c1-19-15-33(20(2)17-34)30(36)28-27(24-11-7-8-12-25(24)32(28)4)23-10-6-5-9-22(23)18-37-26(19)16-31(3)29(35)21-13-14-21/h5-12,19-21,26,34H,13-18H2,1-4H3/t19-,20+,26+/m0/s1		chebi:46867		lincs	LSM-11805;	;formula	C30H37N3O4
chebi:17174		chebi:14392	chebi:5669	chebi:24510		heparosan N-sulfate L-iduronic acid		[4)-alpha-L-IdoA-(1->4)-alpha-D-GlcNS-(1->]n	poly[(1->4)-(alpha-L-idopyranosyluronic acid)-(1->4)-2-deoxy-2-sulfoamino-alpha-D-glucopyranosyl]	Heparosan-N-sulfate L-iduronate	[4)-alpha-L-IdopA-(1->4)-alpha-D-GlcpNS-(1->]n	poly[(1->4)-alpha-L-iduronosyl-(1->4)-N-sulfo-alpha-D-glucosaminyl]	H2O(C12H19NO13S)n		chebi:33897	chebi:35721		kegg	C04073;	;pmid	16860191;	;formula	H2O(C12H19NO13S)n
chebi:6689				Mansonone C		InChI=1S/C15H16O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h5-8H,1-4H3	GREWJSSEUGRGIT-UHFFFAOYSA-N	CC(C)c1ccc(C)c2C(=O)C(=O)C(C)=Cc12	228.287	Mansonone C	C15H16O2		chebi:132141		cas	5574-34-5;	;kegg	C10371;	;knapsack	C00002840;	;formula	C15H16O2
chebi:109381				N-(2,3-dihydroinden-1-ylideneamino)-2,4-dimethylbenzamide		ULUXQPHPQOPMLI-UHFFFAOYSA-N	InChI=1S/C18H18N2O/c1-12-7-9-15(13(2)11-12)18(21)20-19-17-10-8-14-5-3-4-6-16(14)17/h3-7,9,11H,8,10H2,1-2H3,(H,20,21)	278.349	C18H18N2O	CC1=CC(=C(C=C1)C(=O)NN=C2CCC3=CC=CC=C32)C				lincs	LSM-20779;	;formula	C18H18N2O
chebi:113314				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid phenyl ester		VVYGNONDBDDRFX-OPYAIIAOSA-N	459.540	InChI=1S/C23H33N5O5/c1-17-13-27(18(2)15-29)22(30)10-7-11-28-19(12-24-25-28)16-32-21(17)14-26(3)23(31)33-20-8-5-4-6-9-20/h4-6,8-9,12,17-18,21,29H,7,10-11,13-16H2,1-3H3/t17-,18-,21+/m1/s1	C23H33N5O5	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=CC=C3)[C@H](C)CO		chebi:24995		lincs	LSM-24725;	;formula	C23H33N5O5
chebi:130919				4-[(3aR,4R,9bS)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		C27H33N3O3	CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC=C(C=C4)C(=O)N(C)C)C(=O)C5CCC5)CO	UVWXPOHQQITWBC-TUSQITKMSA-N	InChI=1S/C27H33N3O3/c1-28(2)26(32)19-9-7-17(8-10-19)20-11-12-23-22(15-20)25-21(24(16-31)29(23)3)13-14-30(25)27(33)18-5-4-6-18/h7-12,15,18,21,24-25,31H,4-6,13-14,16H2,1-3H3/t21-,24-,25-/m0/s1	447.570				lincs	LSM-42467;	;formula	C27H33N3O3
chebi:86564				4-guanidinobutyric acid		C5H11N3O2	4-guanidinobutanoic acid	TUHVEAJXIMEOSA-UHFFFAOYSA-N	145.15970	4-carbamimidamidobutanoic acid	NC(N)=NCCCC(O)=O	InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)	4-(diaminomethylideneamino)butanoic acid		chebi:25384		cas	463-00-3;	;reaxys	6717259;	;formula	C5H11N3O2
chebi:50871				valerate ester		C(CCCC)(=O)O*	valerate esters	C5H9O2R	pentanoate ester	valerate ester	pentanoate esters	101.124		chebi:33308		formula	C5H9O2R
chebi:51406				calix[5]furan		C25H20O5	26,27,28,29,30-pentaoxahexacyclo[21.2.1.1(3,6).18,11.1(13,16).1(18,21)]triaconta-1(25),3,5,8,10,13,15,18,20,23-decaene	C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc(Cc6ccc1o6)o5)o4)o3)o2	InChI=1S/C25H20O5/c1-2-17-12-19-5-6-21(28-19)14-23-9-10-25(30-23)15-24-8-7-22(29-24)13-20-4-3-18(27-20)11-16(1)26-17/h1-10H,11-15H2	400.42330	NBHWNHCXSQNAKB-UHFFFAOYSA-N				beilstein	6353579;	;formula	C25H20O5
chebi:114610				3-amino-4-chlorobenzoic acid [2-oxo-2-(1-pyrrolidinyl)ethyl] ester		InChI=1S/C13H15ClN2O3/c14-10-4-3-9(7-11(10)15)13(18)19-8-12(17)16-5-1-2-6-16/h3-4,7H,1-2,5-6,8,15H2	C13H15ClN2O3	282.723	C1CCN(C1)C(=O)COC(=O)C2=CC(=C(C=C2)Cl)N	JFRRAZGNKRCJKY-UHFFFAOYSA-N		chebi:36054		lincs	LSM-26072;	;formula	C13H15ClN2O3
chebi:91073				phosphatidylserine 37:4(1-)		PS 37:4	phosphatidylserine(37:4)	C43H75NO10P	[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)*	796.512862	PS(37:4)		chebi:57262		formula	C43H75NO10P
chebi:88899				TG(18:2(9Z,12Z)/18:1(11Z)/18:2(9Z,12Z))[iso3]		TG(18:2w6/18:1w7/18:2w6)	2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate	C57H100O6	InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-21,24-26,28-29,54H,4-15,18,22-23,27,30-53H2,1-3H3/b19-16-,20-17-,24-21-,28-25-,29-26-	Tracylglycerol(54:5)	TAG(54:5)	Tracylglycerol(18:2w6/18:1w7/18:2w6)	Triacylglycerol	TAG(18:2w6/18:1w7/18:2w6)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O	TG(18:2n6/18:1n7/18:2n6)	TG(54:5)	881.402	Tracylglycerol(18:2n6/18:1n7/18:2n6)	TAG(18:2n6/18:1n7/18:2n6)	1-Linoleoyl-2-vaccenoyl-3-linoleoyl-glycerol	YJBUODNAHDVYLJ-LNZLXKATSA-N	Tracylglycerol(18:2/18:1/18:2)	Triglyceride	TAG(18:2/18:1/18:2)	TG(18:2/18:1/18:2)		chebi:17855		hmdb	HMDB10479;	;pmid	20671299;	;formula	C57H100O6
chebi:132462				2-methyldiplopterol		C31H54O	442.417	LVYYDGVGABMKTF-SQCVZCKXSA-N	InChI=1S/C31H54O/c1-20-18-26(2,3)23-14-17-31(9)25(29(23,7)19-20)11-10-24-28(6)15-12-21(27(4,5)32)22(28)13-16-30(24,31)8/h20-25,32H,10-19H2,1-9H3/t20-,21+,22+,23+,24-,25-,28+,29+,30-,31-/m1/s1	C1[C@@H](CC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CC[C@@H]([C@]5([H])CC4)C(C)(C)O)C)C)C)[H])C)[H])(C)C)C				pmid	20421508;	;formula	C31H54O
chebi:99290				2-[(1S,3S,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		CSQKNNUUWCECGY-PYTYSOFPSA-N	480.557	C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=NC=C5	C26H32N4O5	InChI=1S/C26H32N4O5/c31-15-23-25-21(12-19(34-23)13-24(32)28-14-16-7-9-27-10-8-16)20-11-18(5-6-22(20)35-25)30-26(33)29-17-3-1-2-4-17/h5-11,17,19,21,23,25,31H,1-4,12-15H2,(H,28,32)(H2,29,30,33)/t19-,21+,23-,25-/m0/s1				lincs	LSM-10669;	;formula	C26H32N4O5
chebi:97708				2-[(2S,4aR,12aS)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1R)-1-phenylethyl]acetamide		CCNC(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@@H](CC[C@H](O3)CC(=O)N[C@H](C)C4=CC=CC=C4)N(C2=O)C	InChI=1S/C27H34N4O5/c1-4-28-27(34)30-19-10-13-23-21(14-19)26(33)31(3)22-12-11-20(36-24(22)16-35-23)15-25(32)29-17(2)18-8-6-5-7-9-18/h5-10,13-14,17,20,22,24H,4,11-12,15-16H2,1-3H3,(H,29,32)(H2,28,30,34)/t17-,20+,22-,24-/m1/s1	C27H34N4O5	YBRLGVDHYMUGPQ-LWSJSWBQSA-N	494.584		chebi:35618		lincs	LSM-9087;	;formula	C27H34N4O5
chebi:114133				2-[[[(4S,5R)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C30H38N2O6S/c1-21-17-32(22(2)20-33)39(36,37)29-15-14-24(13-12-23-8-4-5-9-23)16-27(29)38-28(21)19-31(3)18-25-10-6-7-11-26(25)30(34)35/h6-7,10-11,14-16,21-23,28,33H,4-5,8-9,17-20H2,1-3H3,(H,34,35)/t21-,22-,28-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@H]1CN(C)CC4=CC=CC=C4C(=O)O)[C@@H](C)CO	554.700	C30H38N2O6S	SXNCWASTISCGFX-VPYPWEPUSA-N		chebi:22723		lincs	LSM-25564;	;formula	C30H38N2O6S
chebi:64853				N(epsilon)-(5'-guanylyl)-N(alpha)-acetyl-L-lysine methyl ester(1-)		COC(=O)[C@H](CCCCNP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)NC(C)=O	C19H29N7O10P	546.44820	InChI=1S/C19H30N7O10P/c1-9(27)23-10(18(31)34-2)5-3-4-6-22-37(32,33)35-7-11-13(28)14(29)17(36-11)26-8-21-12-15(26)24-19(20)25-16(12)30/h8,10-11,13-14,17,28-29H,3-7H2,1-2H3,(H,23,27)(H2,22,32,33)(H3,20,24,25,30)/p-1/t10-,11+,13+,14+,17+/m0/s1	N(epsilon)-GMP-N(alpha)-acetyl-L-lysine methyl ester(1-)	N(epsilon)-(5'-guanylyl)-N(alpha)-acetyl-L-lysine methyl ester	N(epsilon)-GMP-N(alpha)-acetyl-L-lysine methyl ester anion	GMP-N-epsilon-(N-alpha-acetyl lysine methyl ester) 5'-phosphoramidate	CFNHKQLBSCCNGG-YRGUDCOPSA-M				metacyc	GMP-LYSINE-PHOSPHORAMIDATE;	;formula	C19H29N7O10P
chebi:2209				6-methoxy-alpha-pyrufuran		304.295	6-Methoxy-alpha-pyrufuran	InChI=1S/C16H16O6/c1-18-9-7-5-6-8-10-13(19-2)11(17)15(20-3)16(21-4)14(10)22-12(8)9/h5-7,17H,1-4H3	COc1cccc2c1oc1c(OC)c(OC)c(O)c(OC)c21	C16H16O6	ZUMWPOBUQWYISM-UHFFFAOYSA-N				cas	167278-44-6;	;kegg	C08761;	;knapsack	C00002401;	;formula	C16H16O6
chebi:80946				3-Octanone		EAK	128.21200	RHLVCLIPMVJYKS-UHFFFAOYSA-N	3-Oxooctane	N-Octanone-3	FEMA 2803	N-Amyl ethyl ketone	Ethyl N-pentyl ketone	CCCCCC(=O)CC	InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3	Ethyl N-amyl ketone	Amyl ethyl ketone	Ethyl N-amylketone	Ethyl amyl ketone [UN2271] [Flammable liquid]	octan-3-one	Octan-3-one	C8H16O		chebi:17087		kegg	C17145;	;hmdb	HMDB31295;	;formula	C8H16O;	;cas	106-68-3;	;pmid	21970810	24421258;	;knapsack	C00034765
chebi:71984				C20 dihydroceramide		N-acylicosasphinganine	N-acyl-C20 dihydrosphingosine	CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O	N-acyl-C20 sphinganine	C21H42NO3R	N-acyleicosasphinganine		chebi:17761		formula	C21H42NO3R
chebi:15419		chebi:23918	chebi:12812	chebi:29734	chebi:10838		ent-7alpha-hydroxykaur-16-en-19-oic acid		C20H30O3	(-)-Kaur-16-en-7beta-ol-19-oic acid	[H][C@]12C[C@H](O)[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(O)=O)C(=C)C4	KMLXVEXJZSTMBV-YDIYEOSVSA-N	ent-7alpha-hydroxykaurenoic acid	ent-7alpha-hydroxykaur-16-en-19-oic acid	(5beta,7beta,8alpha,9beta,10alpha,13alpha)-7-hydroxykaur-16-en-18-oic acid	ent-7alpha-Hydroxykaur-16-en-19-oic acid	318.45040	InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20+/m1/s1				cas	21435-01-8;	;kegg	C11875;	;formula	C20H30O3;	;lipid_maps_instance	LMPR0104540005;	;beilstein	2158759;	;reaxys	2158759;	;metacyc	CPD1F-136;	;knapsack	C00000877;	;pmid	12529541	16665322
chebi:108164				2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]thio]-N-(1,3,4-thiadiazol-2-yl)acetamide		VEPLLMTXNHFDMM-UHFFFAOYSA-N	InChI=1S/C12H8FN5O2S2/c13-8-3-1-2-7(4-8)10-16-18-12(20-10)21-5-9(19)15-11-17-14-6-22-11/h1-4,6H,5H2,(H,15,17,19)	C1=CC(=CC(=C1)F)C2=NN=C(O2)SCC(=O)NC3=NN=CS3	C12H8FN5O2S2	337.355				lincs	LSM-19541;	;formula	C12H8FN5O2S2
chebi:108322				N-(4-methoxyphenyl)-9-bicyclo[6.1.0]non-4-enecarboxamide		IMMWUAGAFWRTBP-UHFFFAOYSA-N	COC1=CC=C(C=C1)NC(=O)C2C3C2CCC=CCC3	InChI=1S/C17H21NO2/c1-20-13-10-8-12(9-11-13)18-17(19)16-14-6-4-2-3-5-7-15(14)16/h2-3,8-11,14-16H,4-7H2,1H3,(H,18,19)	C17H21NO2	271.355		chebi:13248		lincs	LSM-19698;	;formula	C17H21NO2
chebi:16310		chebi:26818	chebi:9324	chebi:15134		sulcatone		InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3	126.196	6-methyl-5-hepten-2-one	UHEPJGULSIKKTP-UHFFFAOYSA-N	6-Methylhept-5-en-2-one	C8H14O	6-Methyl-5-hepten-2-one	CC(=CCCC(=O)C)C	Sulcatone	6-methylhept-5-en-2-one		chebi:51867	chebi:24523		kegg	C07287;	;hmdb	HMDB35915;	;formula	C8H14O;	;cas	110-93-0;	;pmid	24627092	23590828;	;knapsack	C00011400;	;reaxys	1741705
chebi:82682				vitexin 2''-O-beta-L-rhamnoside		LYGPBZVKGHHTIE-JZUNINQASA-N	2''-O-Rhamnosylvitexin	C27H30O14	InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27+/m0/s1	Vitexin 2''-rhamnoside	C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O	578.51870	(1S)-1,5-anhydro-2-O-(beta-L-rhamnopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol	(1S)-1,5-anhydro-2-O-(6-deoxy-beta-L-mannopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol				metacyc	VITEXIN-2-O-B-L-RHAMNOSIDE;	;reaxys	20848897;	;formula	C27H30O14;	;pmid	6705789
chebi:103502				4,4,4-trifluoro-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C30H47F3N4O6	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)36(6)17-26-20(3)16-37(21(4)18-38)28(40)24-15-23(35-27(39)12-13-30(31,32)33)10-11-25(24)43-22(5)9-7-8-14-42-26/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H,34,41)(H,35,39)/t20-,21-,22-,26+/m1/s1	616.714	WCMOVSVGEGOMDB-BILGYAHESA-N		chebi:24995		lincs	LSM-14846;	;formula	C30H47F3N4O6
chebi:79174				2,2',3-trihydroxydiphenyl ether(2-)		2,2',3-trihydroxydiphenyl ether	InChI=1S/C12H10O4/c13-8-4-1-2-6-10(8)16-11-7-3-5-9(14)12(11)15/h1-7,13-15H/p-2	2-hydroxy-6-(2-oxidophenoxy)phenolate	2,2',3-trihydroxydiphenyl ether dianion	C12H8O4	XEAZDMSYJLCYDK-UHFFFAOYSA-L	Oc1cccc(Oc2ccccc2[O-])c1[O-]	216.19060				formula	C12H8O4
chebi:78997				(2E,15R)-15-hydroxyhexadec-2-enoic acid		270.40760	C16H30O3	(2E,15R)-15-hydroxyhexadec-2-enoic acid	C[C@@H](O)CCCCCCCCCCC\\C=C\\C(O)=O	InChI=1S/C16H30O3/c1-15(17)13-11-9-7-5-3-2-4-6-8-10-12-14-16(18)19/h12,14-15,17H,2-11,13H2,1H3,(H,18,19)/b14-12+/t15-/m1/s1	UCYKVNRGXFJHHE-OKFGHLOFSA-N		chebi:15904	chebi:79020	chebi:78954	chebi:131869		formula	C16H30O3
chebi:73348				Ala-Gly-His		AGH	L-Ala-Gly-L-His	283.28380	BTBUEVAGZCKULD-XPUUQOCRSA-N	L-alanylglycyl-L-histidine	C11H17N5O4	A-G-H	C[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O	InChI=1S/C11H17N5O4/c1-6(12)10(18)14-4-9(17)16-8(11(19)20)2-7-3-13-5-15-7/h3,5-6,8H,2,4,12H2,1H3,(H,13,15)(H,14,18)(H,16,17)(H,19,20)/t6-,8-/m0/s1		chebi:47923		formula	C11H17N5O4
chebi:114801				N-tert-butyl-2-(4-chloro-3-methylphenoxy)acetamide		C13H18ClNO2	CC1=C(C=CC(=C1)OCC(=O)NC(C)(C)C)Cl	WAUWJXQVSPEGKP-UHFFFAOYSA-N	InChI=1S/C13H18ClNO2/c1-9-7-10(5-6-11(9)14)17-8-12(16)15-13(2,3)4/h5-7H,8H2,1-4H3,(H,15,16)	255.741		chebi:35618		lincs	LSM-26263;	;formula	C13H18ClNO2
chebi:64975				lanosteryl palmitate		lanosteryl hexadecenoate	lanosta-8,24-dien-3beta-yl palmitate	C46H80O2	lanosterol palmitate	lanosterol hexadecanoate	(3beta)-lanosta-8,24-dien-3-yl palmitate	665.12620	lanosta-8,24-dien-3beta-yl hexadecanoate	InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-26-42(47)48-41-31-32-44(7)38-30-34-45(8)37(36(4)25-23-24-35(2)3)29-33-46(45,9)39(38)27-28-40(44)43(41,5)6/h24,36-37,40-41H,10-23,25-34H2,1-9H3/t36-,37-,40+,41+,44-,45-,46+/m1/s1	[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C	lanosteryl palmitate	DCWBURAGFIEWDG-GBMCFCNUSA-N		chebi:52394		reaxys	6285903;	;formula	C46H80O2
chebi:72948				deoxybrevianamide E		deoxybrevianamide E	L-prolyl-2-(1,1-dimethylallyl)-L-tryptophan anhydride	351.44210	C21H25N3O2	cyclo-L-prolyl-2-(1,1-dimethylallyl)-L-tryptophan	cyclo-2-(1,1-dimethylallyl)-L-tryptophyl-L-proline	KUGNSEAHJVSMAJ-IRXDYDNUSA-N	(3S,8aS)-3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione	InChI=1S/C21H25N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-9,16-17,22H,1,7,10-12H2,2-3H3,(H,23,25)/t16-,17-/m0/s1	[H][C@@]12CCCN1C(=O)[C@H](Cc1c([nH]c3ccccc13)C(C)(C)C=C)NC2=O		chebi:46761		cas	34610-68-9;	;pmid	22140281	20722388;	;formula	C21H25N3O2;	;reaxys	630815
chebi:96531				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)[C@H](C)CO	C24H34F3N5O3	497.555	InChI=1S/C24H34F3N5O3/c1-17-12-31(18(2)15-33)23(34)9-6-10-32-20(11-28-29-32)16-35-22(17)14-30(3)13-19-7-4-5-8-21(19)24(25,26)27/h4-5,7-8,11,17-18,22,33H,6,9-10,12-16H2,1-3H3/t17-,18-,22+/m1/s1	QZCZRKJJOTUXQW-HMFYCAOWSA-N		chebi:24995		lincs	LSM-7910;	;formula	C24H34F3N5O3
chebi:103295				LSM-14639		421.533	ZMVMPHHWVOTKTD-OYOAKMGBSA-N	CCN1[C@@H]2CN3C(=CC=C(C3=O)C=CC)[C@H]1[C@H]([C@@H]2CO)C(=O)N[C@H](C)C4=CC=CC=C4	C25H31N3O3	InChI=1S/C25H31N3O3/c1-4-9-18-12-13-20-23-22(24(30)26-16(3)17-10-7-6-8-11-17)19(15-29)21(27(23)5-2)14-28(20)25(18)31/h4,6-13,16,19,21-23,29H,5,14-15H2,1-3H3,(H,26,30)/t16-,19-,21-,22+,23+/m1/s1		chebi:46770		lincs	LSM-14639;	;formula	C25H31N3O3
chebi:71161				pyrrole-2,5-dicarboxylic acid		JLUIOEOHOOLSJC-UHFFFAOYSA-N	OC(=O)c1ccc([nH]1)C(O)=O	155.10820	1H-pyrrole-2,5-dicarboxylic acid	InChI=1S/C6H5NO4/c8-5(9)3-1-2-4(7-3)6(10)11/h1-2,7H,(H,8,9)(H,10,11)	C6H5NO4		chebi:59197		pmid	22770225;	;formula	C6H5NO4;	;reaxys	6535
chebi:113394				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)C)[C@H](C)CO	C24H37N5O3	443.583	WGPDLCVCGOLGPE-MZKRTTBSSA-N	InChI=1S/C24H37N5O3/c1-18-7-9-21(10-8-18)14-27(4)15-23-19(2)13-28(20(3)16-30)24(31)6-5-11-29-22(17-32-23)12-25-26-29/h7-10,12,19-20,23,30H,5-6,11,13-17H2,1-4H3/t19-,20+,23-/m0/s1		chebi:24995		lincs	LSM-24804;	;formula	C24H37N5O3
chebi:118685				2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[(3-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-(4-pyrimidinylmethyl)acetamide		C21H27N5O5	UTNFYOAWBFBPFR-GUDVDZBRSA-N	InChI=1S/C21H27N5O5/c1-30-16-4-2-3-14(9-16)25-21(29)26-18-6-5-17(31-19(18)12-27)10-20(28)23-11-15-7-8-22-13-24-15/h2-4,7-9,13,17-19,27H,5-6,10-12H2,1H3,(H,23,28)(H2,25,26,29)/t17-,18-,19-/m1/s1	429.470	COC1=CC=CC(=C1)NC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCC3=NC=NC=C3				lincs	LSM-30134;	;formula	C21H27N5O5
chebi:45307				seliciclib		354.44930	2-(R)-(1-ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine	C19H26N6O	(2R)-2-((9-(1-methylethyl)-6-((phenylmethyl)amino)-9H-purin-2-yl)amino)-1-butanol	CYC202	R-Roscovitine	Roscovitine	InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1	R-ROSCOVITINE	(2R)-2-{[6-(benzylamino)-9-(1-methylethyl)-9H-purin-2-yl]amino}butan-1-ol	BTIHMVBBUGXLCJ-OAHLLOKOSA-N	seliciclib	CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1	(R)-2-((9-(1-methylethyl)-6-((phenylmethyl)amino)-9H-purin-2-yl)amino)-1-butanol	(2R)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}butan-1-ol				wikipedia	Seliciclib;	;pdbechem	RRC;	;formula	C19H26N6O;	;cas	186692-46-6;	;pmid	25938685	25378060	25148827	25747275	25726754	26024233	25650699;	;lincs	LSM-1001;	;reaxys	7694281
chebi:50279				(1S,2S,3S)-prephytoene diphosphate		InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m0/s1	RVCNKTPCHZNAAO-XGYYIUAYSA-N	C40H68O7P2	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\[C@H]1[C@H](COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	{(1S,2S,3S)-2-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraen-1-yl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]cyclopropyl}methyl trihydrogen diphosphate	722.91124	prelycopersene pyrophosphate		chebi:14885		cas	38005-61-7;	;beilstein	2034536;	;formula	C40H68O7P2
chebi:102991				2-[(2R,4aR,12aR)-8-[[(4-chloroanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		XIGYLWQKLZSYNZ-HYZYYIOASA-N	C30H38ClN5O5	InChI=1S/C30H38ClN5O5/c1-35-25-11-10-23(18-28(37)32-13-16-36-14-3-2-4-15-36)41-27(25)19-40-26-12-9-22(17-24(26)29(35)38)34-30(39)33-21-7-5-20(31)6-8-21/h5-9,12,17,23,25,27H,2-4,10-11,13-16,18-19H2,1H3,(H,32,37)(H2,33,34,39)/t23-,25-,27+/m1/s1	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=C(C=C4)Cl)CC(=O)NCCN5CCCCC5	584.107				lincs	LSM-14337;	;formula	C30H38ClN5O5
chebi:94385				(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-1-oxopentyl]-4-methyl-2-piperidinecarboxylic acid		C23H36N6O5S	InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1	C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C	KXNPVXPOPUZYGB-IOVMHBDKSA-N	508.636		chebi:16670		lincs	LSM-5061;	;formula	C23H36N6O5S
chebi:120857				2-methyl-N-[4-(propan-2-ylamino)phenyl]-2-propenamide		CC(C)NC1=CC=C(C=C1)NC(=O)C(=C)C	SLHDOPUIZPVUFW-UHFFFAOYSA-N	218.295	InChI=1S/C13H18N2O/c1-9(2)13(16)15-12-7-5-11(6-8-12)14-10(3)4/h5-8,10,14H,1H2,2-4H3,(H,15,16)	C13H18N2O				lincs	LSM-32300;	;formula	C13H18N2O
chebi:89213				18-Oxocortisol		376.444	C1(=O)CC[C@@]2([C@]3([C@H](C[C@@]4([C@@](CC[C@]4([C@@]3(CCC2=C1)[H])[H])(C(=O)CO)O)C=O)O)[H])C	InChI=1S/C21H28O6/c1-19-6-4-13(24)8-12(19)2-3-14-15-5-7-21(27,17(26)10-22)20(15,11-23)9-16(25)18(14)19/h8,11,14-16,18,22,25,27H,2-7,9-10H2,1H3/t14-,15-,16-,18+,19-,20+,21+/m0/s1	XUQWWIFROYJHCU-FJNAKSJRSA-N	11b,17,21-Trihydroxy-3,20-dioxo-pregn-4-en-18-al	C21H28O6	(1S,2R,10S,11S,14S,15R,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-15-carbaldehyde		chebi:131565		cas	2410-60-8;	;hmdb	HMDB00332;	;pmid	3320570	2842358	8038908	8013138	3613577;	;formula	C21H28O6
chebi:47105				1-bromopropane		CYNYIHKIEHGYOZ-UHFFFAOYSA-N	InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3	n-propyl bromide	1-bromopropane	CCCBr	C3H7Br	122.99200				wikipedia	N-Propyl_bromide;	;pdbechem	3BR;	;formula	C3H7Br;	;cas	106-94-5;	;pmid	21830855	23266320	23183024	22893012	24438363;	;reaxys	505936
chebi:31961				Papyramine		JFWCEOZJEWNPOW-GQOQCBKBSA-N	317.380	C18H23NO4	InChI=1S/C18H23NO4/c1-21-11-4-5-18-6-7-19(16(18)8-11)17(20)12-9-14(22-2)15(23-3)10-13(12)18/h4-5,9-11,16-17,20H,6-8H2,1-3H3/t11-,16?,17?,18+/m1/s1	CO[C@H]1CC2N3CC[C@@]2(C=C1)c1cc(OC)c(OC)cc1C3O	Papyramine				kegg	C12238;	;formula	C18H23NO4
chebi:120970				4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid 1,3-benzodioxol-5-ylmethyl ester		384.359	CC1=C(C(NC(=O)N1)C2=CC=C(C=C2)F)C(=O)OCC3=CC4=C(C=C3)OCO4	QCGHTRAZOATGMB-UHFFFAOYSA-N	C20H17FN2O5	InChI=1S/C20H17FN2O5/c1-11-17(18(23-20(25)22-11)13-3-5-14(21)6-4-13)19(24)26-9-12-2-7-15-16(8-12)28-10-27-15/h2-8,18H,9-10H2,1H3,(H2,22,23,25)				lincs	LSM-32413;	;formula	C20H17FN2O5
chebi:100818				2-[(1R,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		InChI=1S/C27H34FN3O6S/c28-18-4-7-21(8-5-18)38(34,35)30-19-6-9-24-22(14-19)23-15-20(36-25(17-32)27(23)37-24)16-26(33)29-10-13-31-11-2-1-3-12-31/h4-9,14,20,23,25,27,30,32H,1-3,10-13,15-17H2,(H,29,33)/t20-,23-,25-,27+/m1/s1	547.641	C27H34FN3O6S	PHBUKTREHITDBU-BQGNDZODSA-N	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F		chebi:35358		lincs	LSM-12192;	;formula	C27H34FN3O6S
chebi:116610				N-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-4-pyridinecarboxamide		InChI=1S/C17H13N3O3S2/c1-23-13-4-2-3-11(9-13)10-14-16(22)20(17(24)25-14)19-15(21)12-5-7-18-8-6-12/h2-10H,1H3,(H,19,21)	COC1=CC=CC(=C1)C=C2C(=O)N(C(=S)S2)NC(=O)C3=CC=NC=C3	371.436	XETCJQBQFLVMQJ-UHFFFAOYSA-N	C17H13N3O3S2		chebi:25529		lincs	LSM-28065;	;formula	C17H13N3O3S2
chebi:88784				DG(14:1(9Z)/18:1(11Z)/0:0)		Diacylglycerol(14:1w5/18:1w7)	Diacylglycerol	Diglyceride	C35H64O5	Diacylglycerol(14:1/18:1)	DAG(32:2)	DAG(14:1/18:1)	DG(14:1w5/18:1w7)	Diacylglycerol(32:2)	Diacylglycerol(14:1n5/18:1n7)	DG(32:2)	1-Myristoleoyl-2-vaccenoyl-sn-glycerol	DG(14:1n5/18:1n7)	564.881	DG(14:1/18:1)	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])O	(2S)-1-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (11Z)-octadec-11-enoate	DAG(14:1n5/18:1n7)	InChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h10,12-13,15,33,36H,3-9,11,14,16-32H2,1-2H3/b12-10-,15-13-/t33-/m0/s1	FPERUISYBAENFP-HEMZHSSGSA-N	DAG(14:1w5/18:1w7)		chebi:18035		hmdb	HMDB07043;	;pmid	20671299;	;formula	C35H64O5
chebi:38629				2-isopropyl-6-methylpyrimidin-4-ol		AJPIUNPJBFBUKK-UHFFFAOYSA-N	6-methyl-2-(propan-2-yl)pyrimidin-4-ol	CC(C)c1nc(C)cc(O)n1	InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)	C8H12N2O	6-methyl-2-(1-methylethyl)pyrimidin-4-ol	152.19376				beilstein	742884;	;reaxys	742884;	;formula	C8H12N2O;	;pmid	16436313
chebi:108873				N-[(2R,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		KKCRHGGATFNVQS-DFIYOIEZSA-N	537.652	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	InChI=1S/C29H39N5O5/c1-19-16-34(20(2)18-35)28(37)23-10-7-11-24(32-27(36)21-12-14-30-15-13-21)26(23)39-25(19)17-33(3)29(38)31-22-8-5-4-6-9-22/h7,10-15,19-20,22,25,35H,4-6,8-9,16-18H2,1-3H3,(H,31,38)(H,32,36)/t19-,20+,25-/m0/s1	C29H39N5O5		chebi:25529		lincs	LSM-20272;	;formula	C29H39N5O5
chebi:60261				ferrioxamine E		iron(3+) 2,5,13,16,24,27-hexaoxo-1,6,12,17,23,28-hexaazacyclotritriacontane-1,12,23-triolate	(1,12,23-Trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacontane-2,5,13,16,24,27-hexonato(3-))-iron	Fe(III)-norcardamine complex	[1,12,23-tri(hydroxy-kappaO)-1,6,12,17,23,28-hexaazacyclotritriacontane-2,5,13,16,24,27-hexonato(3-)-kappa(3)O(2),O(13),O(24)]iron(3+)	C27H45FeN6O9	Fe(III)-desferrioxamine E complex	653.52600	O=C1CCC(=O)N2CCCCCNC(=O)CCC(=O)N3CCCCCNC(=O)CCC(=O)N(CCCCCN1)O[Fe](O2)O3		chebi:84688		cas	20008-20-2;	;beilstein	4114078;	;pmid	2978958	10830903	8722189	10966440	8579986	214717	354550;	;formula	C27H45FeN6O9;	;reaxys	4114078
chebi:92915				7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid		CCCCC[C@@H](C=C[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O	InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/t15-,16+,17+,19+/m0/s1	C20H34O5	354.482	GMVPRGQOIOIIMI-DODZYUBVSA-N		chebi:26347		lincs	LSM-3161;	;formula	C20H34O5
chebi:106226				1-[[(4S,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)NC3=CC=CC=C3OC)[C@H](C)CO	InChI=1S/C23H30BrN3O6S/c1-15-12-27(16(2)14-28)34(30,31)22-10-9-17(24)11-20(22)33-21(15)13-26(3)23(29)25-18-7-5-6-8-19(18)32-4/h5-11,15-16,21,28H,12-14H2,1-4H3,(H,25,29)/t15-,16+,21+/m0/s1	HYQDYNVKVXEYDN-GCKMJXCFSA-N	C23H30BrN3O6S	556.471				lincs	LSM-17587;	;formula	C23H30BrN3O6S
chebi:32112				Saccharin sodium		C7H4NNaO3S	WINXNKPZLFISPD-UHFFFAOYSA-M	Saccharin sodium anhydrous	InChI=1S/C7H5NO3S.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);/q;+1/p-1	[Na+].O=C1[N-]S(=O)(=O)c2ccccc12				cas	128-44-9;	;kegg	C12284	D08500;	;formula	C7H4NNaO3S
chebi:108168				2-(4-chloro-2-methylanilino)-3-pyridinecarboxamide		CC1=C(C=CC(=C1)Cl)NC2=C(C=CC=N2)C(=O)N	InChI=1S/C13H12ClN3O/c1-8-7-9(14)4-5-11(8)17-13-10(12(15)18)3-2-6-16-13/h2-7H,1H3,(H2,15,18)(H,16,17)	C13H12ClN3O	261.707	CQLNDXQKFYZEER-UHFFFAOYSA-N		chebi:25529		lincs	LSM-19545;	;formula	C13H12ClN3O
chebi:34461				5-alpha-THDOC		Deoxycorticosterone-21-aminopropane	5alpha-THDOC	Allotetrahydrodeoxycorticosterone	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO	3alpha,21-Dihydroxy-5alpha-pregnan-20-one	5-alpha-THDOC	334.494	2-hydroxy-1-[(1S,2S,5R,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethan-1-one	Tetrahydro-11-deoxycorticosterone	CYKYBWRSLLXBOW-GDYGHMJCSA-N	C21H34O3	InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1	3alpha,21-Dihydroxy-5beta-pregnan-20-one				cas	567-02-2	567-03-3;	;kegg	C13713;	;hmdb	HMDB00879;	;pmid	11804209	12271438	8817726	1316648	6249834	4644861	16959481	5108103	2156398	12628349;	;formula	C21H34O3
chebi:79588				17beta-Hydroxy-4-oxa-5alpha-androst-1-en-3-one acetate		CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4OC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C20H28O4/c1-12(21)23-16-7-5-14-13-4-6-17-20(3,11-9-18(22)24-17)15(13)8-10-19(14,16)2/h9,11,13-17H,4-8,10H2,1-3H3/t13-,14-,15-,16-,17+,19-,20+/m0/s1	C20H28O4	NJHXENDODLZLSB-SHUFMVBLSA-N	332.43390		chebi:35789		kegg	C15068;	;formula	C20H28O4
chebi:92686				2-(ethylthio)-6-phenyl-1H-pyrimidin-4-one		JUSHOYXQHVQBDG-UHFFFAOYSA-N	C12H12N2OS	InChI=1S/C12H12N2OS/c1-2-16-12-13-10(8-11(15)14-12)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,14,15)	CCSC1=NC(=O)C=C(N1)C2=CC=CC=C2	232.303				lincs	LSM-2865;	;formula	C12H12N2OS
chebi:129227				[(1R)-7-methoxy-2-[(3-methoxyphenyl)methyl]-1',9-dimethyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		421.533	InChI=1S/C25H31N3O3/c1-26-14-25(15-26)16-28(12-17-6-5-7-18(10-17)30-3)22(13-29)24-23(25)20-9-8-19(31-4)11-21(20)27(24)2/h5-11,22,29H,12-16H2,1-4H3/t22-/m0/s1	FSNYHUWNWFSPCW-QFIPXVFZSA-N	C25H31N3O3	CN1CC2(C1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CC(=CC=C5)OC				lincs	LSM-40778;	;formula	C25H31N3O3
chebi:97617				2-[(1R,3R,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide		KRQAAGOFZVBHDO-RMIRKMSDSA-N	InChI=1S/C24H35N3O5/c1-27(2)13-23(30)26-16-8-9-20-18(10-16)19-11-17(31-21(14-28)24(19)32-20)12-22(29)25-15-6-4-3-5-7-15/h8-10,15,17,19,21,24,28H,3-7,11-14H2,1-2H3,(H,25,29)(H,26,30)/t17-,19+,21-,24-/m1/s1	C24H35N3O5	445.553	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NC4CCCCC4		chebi:22475		lincs	LSM-8996;	;formula	C24H35N3O5
chebi:89309				PG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z))		1-a-Linolenoyl-2-linoleoyl-sn-glycero-3-phosphoglycerol	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	PG(18:3w3/18:2w6)	PG(18:3/18:2)	GPG(36:5)	C42H73O10P	768.998	PG(18:3n3/18:2n6)	Phosphatidylglycerol(18:3n3/18:2n6)	PG(36:5)	Phosphatidylglycerol(36:5)	1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-glycerol)	[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid	GPG(18:3w3/18:2w6)	GPG(18:3n3/18:2n6)	InChI=1S/C42H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,39-40,43-44H,3-4,6,8-10,15-16,21-38H2,1-2H3,(H,47,48)/b7-5-,13-11-,14-12-,19-17-,20-18-/t39-,40+/m0/s1	1-alpha-Linolenoyl-2-linoleoyl-sn-glycero-3-phosphoglycerol	XAUQEXCGLQPOMJ-MLMWWJLQSA-N	GPG(18:3/18:2)	Phosphatidylglycerol(18:3w3/18:2w6)	Phosphatidylglycerol(18:3/18:2)		chebi:17517		hmdb	HMDB10680;	;pmid	20671299;	;formula	C42H73O10P
chebi:132298				2,5-dichlorobenzoic acid		C7H4Cl2O2	2,5-dichlorobenzoic acid	C(=O)(C1=C(C=CC(=C1)Cl)Cl)O	QVTQYSFCFOGITD-UHFFFAOYSA-N	InChI=1S/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)	191.012		chebi:23697	chebi:23134		cas	50-79-3;	;pmid	7765890	23589238	22169245	8262446	16655077	8934785	8262447;	;formula	C7H4Cl2O2
chebi:121955				1-(phenylmethyl)-3-[4-(trifluoromethoxy)phenyl]thiourea		C15H13F3N2OS	LSPKTCDNEYNTJW-UHFFFAOYSA-N	326.338	InChI=1S/C15H13F3N2OS/c16-15(17,18)21-13-8-6-12(7-9-13)20-14(22)19-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,19,20,22)	C1=CC=C(C=C1)CNC(=S)NC2=CC=C(C=C2)OC(F)(F)F				lincs	LSM-33398;	;formula	C15H13F3N2OS
chebi:65746				5-deoxyglyasperin F		5',7-dihydroxy-2',2'-dimethyl-2,3-dihydro-2'H,4H-3,8'-bichromen-4-one	C20H18O5	338.35390	CC1(C)Oc2c(ccc(O)c2C=C1)C1COc2cc(O)ccc2C1=O	InChI=1S/C20H18O5/c1-20(2)8-7-13-16(22)6-5-12(19(13)25-20)15-10-24-17-9-11(21)3-4-14(17)18(15)23/h3-9,15,21-22H,10H2,1-2H3	NUHWTADXTBESTA-UHFFFAOYSA-N		chebi:72739		pmid	9170286;	;formula	C20H18O5
chebi:87728				isolithocholate		375.566	3beta-lithocholate	(3beta,5beta)-3-hydroxycholan-24-oate	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C	3beta-hydroxy-5beta-cholan-24-oate	isolithocholate	C24H39O3	InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1	SMEROWZSTRWXGI-WFVDQZAMSA-M		chebi:36235	chebi:131878		formula	C24H39O3
chebi:79451				3-Hydroxy-2-(4-morpholinylmethyl)estra-1,3,5(10)-trien-17-one		C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(CN5CCOCC5)cc34)[C@@H]1CCC2=O	InChI=1S/C23H31NO3/c1-23-7-6-17-18(20(23)4-5-22(23)26)3-2-15-13-21(25)16(12-19(15)17)14-24-8-10-27-11-9-24/h12-13,17-18,20,25H,2-11,14H2,1H3/t17-,18+,20-,23-/m0/s1	369.49710	C23H31NO3	2-Morpholinomethylestrone	FJWJRQPFLAFCSE-KQZHTCIUSA-N				kegg	C14926;	;formula	C23H31NO3
chebi:34766				Furamizole		Furamizole	288.216	NF 161	YOWVEYCZVUOQAB-SOFGYWHQSA-N	C12H8N4O5	[O-][N+](=O)c1ccc(\\C=C(/c2ccco2)c2n[nH]c(=N)o2)o1	InChI=1S/C12H8N4O5/c13-12-15-14-11(21-12)8(9-2-1-5-19-9)6-7-3-4-10(20-7)16(17)18/h1-6H,(H2,13,15)/b8-6+				cas	17505-25-8;	;kegg	C14304;	;formula	C12H8N4O5
chebi:85894				N-(gamma-L-glutamyl)-L-alaninol		204.22360	C[C@@H](CO)NC(=O)CC[C@H](N)C(O)=O	JJWXGBABENFUNJ-WDSKDSINSA-N	gamma-glutamyl-L-alaninol	C8H16N2O4	N-[(2S)-1-hydroxypropan-2-yl]-L-glutamine	InChI=1S/C8H16N2O4/c1-5(4-11)10-7(12)3-2-6(9)8(13)14/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1				pmid	11976110;	;formula	C8H16N2O4;	;metacyc	CPD-9373
chebi:53385				poly(n-hexyl isocyanate) macromolecule		poly(n-hexyl isocyanate)	PHIC	(C9H19NO)n	poly(n-hexylisocyanate)				formula	(C9H19NO)n
chebi:123889				4-fluoro-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		InChI=1S/C31H46FN3O6S/c1-6-16-34(5)20-30-22(2)19-35(23(3)21-36)31(37)28-18-26(33-42(38,39)27-13-10-25(32)11-14-27)12-15-29(28)41-24(4)9-7-8-17-40-30/h10-15,18,22-24,30,33,36H,6-9,16-17,19-21H2,1-5H3/t22-,23-,24+,30-/m1/s1	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H](CCCCO1)C)[C@H](C)CO)C	ZDQGJCPJPDTJMO-HTWFIQDWSA-N	C31H46FN3O6S	607.779		chebi:24995		lincs	LSM-35331;	;formula	C31H46FN3O6S
chebi:70587				Pulicatin D		219.26000	InChI=1S/C11H9NO2S/c1-7-9(6-13)12-11(15-7)8-4-2-3-5-10(8)14/h2-6,14H,1H3	2-(2-hydroxyphenyl)-5-methyl-thiazole-4-carbaldehyde	MJVDHWKRLKYQTC-UHFFFAOYSA-N	C11H9NO2S	Cc1sc(nc1C=O)-c1ccccc1O				chemspider	26391283;	;pmid	21028889;	;formula	C11H9NO2S
chebi:74627				Ins-1-P-Cer D 42:0(1-)		O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C(O)[*]	C48H95NO14P	inositol-P-ceramide D 42:0(1-)	IPC-D 42:0(1-)		chebi:74598		formula	C48H95NO14P
chebi:31392				Chlophedianol hydrochloride		Chlophedianol hydrochloride	Clofedanol hydrochloride	C17H20ClNO.HCl				cas	511-13-7;	;kegg	D01389;	;formula	C17H20ClNO.HCl
chebi:71737				phosphatidylethanolamine 38:4 zwitterion		PE(38:4)	phosphatidylethanolamine(38:4)	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PE 38:4	C43H78NO8P	768.0551		chebi:64612		formula	C43H78NO8P
chebi:113384				1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC)N=N2)[C@H](C)CO	YYALKDZNPSDWDC-HMFYCAOWSA-N	488.581	InChI=1S/C24H36N6O5/c1-17-12-30(18(2)15-31)23(32)9-6-10-29-13-20(26-27-29)16-35-22(17)14-28(3)24(33)25-19-7-5-8-21(11-19)34-4/h5,7-8,11,13,17-18,22,31H,6,9-10,12,14-16H2,1-4H3,(H,25,33)/t17-,18-,22+/m1/s1	C24H36N6O5		chebi:24995		lincs	LSM-24794;	;formula	C24H36N6O5
chebi:124134				N-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		OPYKWGJVQMREOT-UMQWNRPGSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO	600.128	C30H34ClN3O6S	InChI=1S/C30H34ClN3O6S/c1-20-17-34(21(2)19-35)30(37)26-16-24(32-29(36)15-22-7-5-4-6-8-22)11-14-27(26)40-28(20)18-33(3)41(38,39)25-12-9-23(31)10-13-25/h4-14,16,20-21,28,35H,15,17-19H2,1-3H3,(H,32,36)/t20-,21-,28-/m1/s1		chebi:35358		lincs	LSM-35576;	;formula	C30H34ClN3O6S
chebi:132031				13-hydroxytetradecanoate		InChI=1S/C14H28O3/c1-13(15)11-9-7-5-3-2-4-6-8-10-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1	C(CCCCCCC(C)O)CCCCC([O-])=O	243.363	C14H27O3	13-hydroxytetradecanoate	13-hydroxymyristate	KNFJWKJXKURGQU-UHFFFAOYSA-M		chebi:84497	chebi:57560		pmid	10553002;	;formula	C14H27O3;	;reaxys	22440360
chebi:100897				LSM-12271		InChI=1S/C31H36N2O6/c1-21-17-33(22(2)19-34)30(35)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-38-29(21)18-32(3)31(36)39-25-15-13-24(37-4)14-16-25/h5-16,21-22,29,34H,17-20H2,1-4H3/t21-,22-,29+/m1/s1	C31H36N2O6	532.629	FTPUTVYFFNSJIR-QLVXXPONSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC4=CC=C(C=C4)OC)[C@H](C)CO		chebi:51683		lincs	LSM-12271;	;formula	C31H36N2O6
chebi:75708				petunidin 3-O-(6-O-(Z)-4-coumaroyl-beta-D-glucoside)		petunidin-3-O-(6-O-cis-p-coumaryl-beta-D-glucoside)	625.55360	2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside	KTFQEFWNLAUGAX-VEZAKBLNSA-O	COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\\C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12,24,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t24-,27-,28+,29-,31-/m1/s1	C31H29O14		chebi:35618	chebi:22798	chebi:36087		reaxys	9605416;	;formula	C31H29O14
chebi:60239				beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc		(Gal)2 (Glc)1 (GlcNAc)1	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp	InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(46-25-18(39)15(36)12(33)7(2-28)43-25)10(5-31)45-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-9(4-30)42-23(41)17(38)16(21)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1	707.62960	LNneoT	LNnT	C26H45NO21	beta-D-galactosyl-(1->4)-beta-D-N-acetylglucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O	Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc	IEQCXFNWPAHHQR-YKLSGRGUSA-N	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	Lacto-N-neotetraose	nLc4	Gal-beta1,4-GlcNAc-beta1,3Gal-beta1,4Glc				cas	13007-32-4;	;kegg	G00536;	;formula	C26H45NO21;	;beilstein	1417459;	;pmid	11425797	12950254	15158661	3274083	12354382	19913595	12005061	6194884	2776132	7574700	9057972	6083447;	;reaxys	1417459
chebi:83667				1-\{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl\}imidazole		Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1	416.12900	C18H14Cl4N2O	MPIPASJGOJYODL-UHFFFAOYSA-N	1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole	InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2		chebi:23697	chebi:25698		lincs	LSM-6515;	;formula	C18H14Cl4N2O
chebi:84336				2-hydroxyoctadecenoate		C18H33O3	2-OH-18:1(1-)	2-hydroxyoctadecenoate(1-)	297.4528	2-hxdroxyoctadecenoate	OC([*])C([O-])=O		chebi:131870	chebi:76176	chebi:57560		formula	C18H33O3
chebi:98189				1-[(4R,7R,8R)-5-(2-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C28H37FN4O5/c1-6-13-30-28(36)31-20-11-12-24-22(14-20)26(34)32(4)16-25(37-5)18(2)15-33(19(3)17-38-24)27(35)21-9-7-8-10-23(21)29/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H2,30,31,36)/t18-,19-,25+/m1/s1	C28H37FN4O5	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C	528.617	IESMZGXEKVWDTA-RRQZXNHTSA-N		chebi:24995		lincs	LSM-9568;	;formula	C28H37FN4O5
chebi:72188				phosphatidylserine O-34:5(1-)		PS(O-34:5)	C40H69NO9P	738.9509	phosphatidylserine(O-34:5)	PS O-34:5	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C40H69NO9P
chebi:70486				(-)-sanguinolignan B		InChI=1S/C20H16O8/c21-18(10-1-3-13-15(5-10)27-8-25-13)12-7-24-20(23)17(12)19(22)11-2-4-14-16(6-11)28-9-26-14/h1-6,12,17-18,21H,7-9H2/t12-,17+,18-/m1/s1	VFLHIZSORMIUMV-OCBCSQNSSA-N	O[C@@H]([C@@H]1COC(=O)[C@@H]1C(=O)c1ccc2OCOc2c1)c1ccc2OCOc2c1	(-)-(8S,7'S,8'S)-3,3',4,4'-bis(methylenedioxy)-7'-hydroxy-7-oxolignano-9,9'-lactone	384.33620	(3S,4S)-3-(2H-1,3-benzodioxole-5-carbonyl)-4-[(S)-(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]oxolan-2-one	C20H16O8		chebi:37581		reaxys	21092029;	;formula	C20H16O8;	;pmid	20954722
chebi:49199				rabeprazole(1-)		COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C	358.43582	C18H20N3O3S	2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)benzimidazol-1-ide	InChI=1S/C18H20N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3/q-1	KNWNQAWYVGYXNR-UHFFFAOYSA-N				formula	C18H20N3O3S
chebi:52327				3-oxoicosanoyl-CoA		3-oxoicosanoyl-coenzyme A	FYBVHNZJDVUVLJ-IBYUJNRCSA-N	3-ketoeicosanoyl-coenzyme A	3-oxoeicosanoyl-CoA	3-ketoicosanoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxoicosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}	3-ketoicosanoyl-coenzyme A	3-ketoeicosanoyl-CoA	3-keto-C20-CoA	3-oxoeicosanoyl-coenzyme A	C41H72N7O18P3S	1076.03300	InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-28,30,34-36,40,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t30-,34-,35-,36+,40-/m1/s1	CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:15489		formula	C41H72N7O18P3S
chebi:29243				arsenite(2-)		RJFGWSIMCQVVJS-UHFFFAOYSA-N	HAsO3(2-)	hydrogen arsenite	hydroxidodioxidoarsenate(2-)	123.92774	AsHO3	InChI=1S/AsHO3/c2-1(3)4/h2H/q-2	O[As]([O-])[O-]	[AsO2(OH)](2-)				formula	AsHO3
chebi:37394				podorhizol		C22H24O8	UNWCWBJEKCTIML-PNHOKKKMSA-N	416.42116	InChI=1S/C22H24O8/c1-25-17-8-13(9-18(26-2)21(17)27-3)20(23)19-14(10-28-22(19)24)6-12-4-5-15-16(7-12)30-11-29-15/h4-5,7-9,14,19-20,23H,6,10-11H2,1-3H3/t14-,19-,20+/m0/s1	[H][C@]1([C@H](COC1=O)Cc1ccc2OCOc2c1)[C@H](O)c1cc(OC)c(OC)c(OC)c1	(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy(3,4,5-trimethoxyphenyl)methyl]dihydrofuran-2(3H)-one		chebi:37581	chebi:35618	chebi:35681	chebi:22743		cas	59366-91-5;	;formula	C22H24O8
chebi:42638		chebi:42631	chebi:31619		flufenamic acid		281.22995	3'-trifluoromethyldiphenylamine-2-carboxylic acid	C14H10F3NO2	acide flufenamique	flufenamic acid	acidum flufenamicum	2-[[3-(TRIFLUOROMETHYL)PHENYL]AMINO] BENZOIC ACID	OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F	Flufenaminsaeure	2-[3-(trifluoromethyl)anilino]benzoic acid	fluphenamic acid	Flufenamic acid	acido flufenamico	LPEPZBJOKDYZAD-UHFFFAOYSA-N	Achless	InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)	FFA	N-(3-trifluoromethylphenyl)anthranilic acid	N-(alpha,alpha,alpha-trifluoro-m-tolyl)anthranilic acid	2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid		chebi:33856		beilstein	1996069;	;lincs	LSM-2973;	;kegg	D01581	C13038;	;formula	C14H10F3NO2	281.22995;	;gmelin	1327188;	;cas	530-78-9;	;drugbank	DB02266;	;reaxys	1996069;	;pdbechem	FLF
chebi:104492				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4	InChI=1S/C29H39N3O4/c1-20-17-32(15-14-22-8-6-5-7-9-22)21(2)19-36-26-13-12-24(30-28(33)23-10-11-23)16-25(26)29(34)31(3)18-27(20)35-4/h5-9,12-13,16,20-21,23,27H,10-11,14-15,17-19H2,1-4H3,(H,30,33)/t20-,21+,27+/m1/s1	C29H39N3O4	PRTUIZBAVMDHAZ-BUEREQSYSA-N	493.639		chebi:24995		lincs	LSM-15856;	;formula	C29H39N3O4
chebi:120144				4-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]benzamide		425.457	InChI=1S/C22H24FN5O3/c23-16-6-4-15(5-7-16)22(30)25-19-9-8-17(31-21(19)14-29)10-12-28-13-20(26-27-28)18-3-1-2-11-24-18/h1-7,11,13,17,19,21,29H,8-10,12,14H2,(H,25,30)/t17-,19+,21+/m0/s1	JEWVOUSHTDFCPR-FBBABVLZSA-N	C22H24FN5O3	C1C[C@H]([C@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=N3)CO)NC(=O)C4=CC=C(C=C4)F				lincs	LSM-31587;	;formula	C22H24FN5O3
chebi:70764				tritrans,heptacis-undecaprenyl phosphate		InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-	tritrans,heptacis-undecaprenol phosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(O)=O	C55H91O4P	(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl dihydrogen phosphate	847.28240	tritrans,polycis-undecaprenol phosphate	tritrans,polycis-undecaprenyl phosphate	UFPHFKCTOZIAFY-RTRZQXHFSA-N		chebi:27193		kegg	C19852;	;pmid	16618123;	;formula	C55H91O4P
chebi:79288				(3R)-3,17-dihydroxymargaric acid		OCCCCCCCCCCCCCC[C@@H](O)CC(O)=O	C17H34O4	302.44950	InChI=1S/C17H34O4/c18-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)15-17(20)21/h16,18-19H,1-15H2,(H,20,21)/t16-/m1/s1	HLFOBOFXSDRVQR-MRXNPFEDSA-N	(3R)-3,17-dihydroxyheptadecanoic acid		chebi:15904	chebi:61355	chebi:10615	chebi:35972		formula	C17H34O4
chebi:120965				2-pyridin-4-yl-1,3-benzothiazole		C1=CC=C2C(=C1)N=C(S2)C3=CC=NC=C3	InChI=1S/C12H8N2S/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9/h1-8H	C12H8N2S	212.272	PDSIQRUYAXGTJG-UHFFFAOYSA-N				lincs	LSM-32408;	;formula	C12H8N2S
chebi:77091				1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-)		PA 18:0/20:4(omega-6)(2-)	1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate	AXJKOPKPNZMCIN-GSEBOFAUSA-L	(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(stearoyloxy)propyl phosphate	C41H71O8P	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphate(2-)	722.97250	(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propyl phosphate	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphate(2-)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	InChI=1S/C41H73O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/p-2/b13-11-,19-17-,24-22-,30-28-/t39-/m1/s1		chebi:74922		formula	C41H71O8P
chebi:1403				3,5-dihydroxyanthranilic acid		3,5-Dihydroxyanthranilic acid	3,5-Dihydroxyanthranilate	InChI=1S/C7H7NO4/c8-6-4(7(11)12)1-3(9)2-5(6)10/h1-2,9-10H,8H2,(H,11,12)	C7H7NO4	169.13482	2-amino-3,5-dihydroxybenzoic acid	FNJVIEZDTMREOQ-UHFFFAOYSA-N	Nc1c(O)cc(O)cc1C(O)=O		chebi:23778		kegg	C11465;	;formula	C7H7NO4
chebi:120828				3-[(2,5-dimethylanilino)methyl]-6-methoxy-1H-quinolin-2-one		308.375	InChI=1S/C19H20N2O2/c1-12-4-5-13(2)18(8-12)20-11-15-9-14-10-16(23-3)6-7-17(14)21-19(15)22/h4-10,20H,11H2,1-3H3,(H,21,22)	RUBMXZKGYONRSP-UHFFFAOYSA-N	C19H20N2O2	CC1=CC(=C(C=C1)C)NCC2=CC3=C(C=CC(=C3)OC)NC2=O				lincs	LSM-32271;	;formula	C19H20N2O2
chebi:124268				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		608.728	InChI=1S/C36H40N4O5/c1-24-21-40(25(2)23-41)35(43)20-28-19-29(37-34(42)18-26-10-5-4-6-11-26)16-17-32(28)45-33(24)22-39(3)36(44)38-31-15-9-13-27-12-7-8-14-30(27)31/h4-17,19,24-25,33,41H,18,20-23H2,1-3H3,(H,37,42)(H,38,44)/t24-,25-,33+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	C36H40N4O5	FXBHDARRFHJBOY-PHLCOOFXSA-N				lincs	LSM-35710;	;formula	C36H40N4O5
chebi:78967				ascr#29		414.57600	InChI=1S/C23H42O6/c1-18(28-23-21(25)17-20(24)19(2)29-23)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(26)27/h14,16,18-21,23-25H,3-13,15,17H2,1-2H3,(H,26,27)/b16-14+/t18-,19+,20-,21-,23-/m1/s1	C[C@H](CCCCCCCCCCCC\\C=C\\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	16R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2EEheptadecenoic acid	(2E,16R)-16-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]heptadec-2-enoic acid	XUIDIXMFLJXJDI-XUAZKPKSSA-N	C23H42O6		chebi:79020		cas	1355681-73-0;	;smid	ascr%2329%0D;	;reaxys	22233452;	;formula	C23H42O6;	;pmid	22239548
chebi:57743				L-citrulline zwitterion		C6H13N3O3	NC(=O)NCCC[C@H]([NH3+])C([O-])=O	175.18570	RHGKLRLOHDJJDR-BYPYZUCNSA-N	(2S)-2-azaniumyl-5-(carbamoylamino)pentanoate	InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1	L-citrulline				wikipedia	Citrulline;	;metacyc	L-CITRULLINE;	;formula	C6H13N3O3
chebi:4034				cyfluthrin		QQODLKZGRKWIFG-UHFFFAOYSA-N	C22H18Cl2FNO3	CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1	InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3	Cyfluthrin	434.28706	cyano(4-fluoro-3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate	(R,S)-alpha-Cyano-4-fluoro-3-phenoxybenzyl-(1R,S)-cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate		chebi:18379	chebi:35618	chebi:50351		cas	68359-37-5;	;kegg	D07761	C10982;	;formula	C22H18Cl2FNO3;	;beilstein	2788149;	;patent	US4218469	DE2709264	US4287208;	;pmid	17912691	18383791;	;reaxys	2788149
chebi:63870				N-(3-\{[(N-\{2-[(alpha-Glu-Leu-Ala)NH]ethyl\}-Trp)amino]methyl\}benzoyl)-Leu-Thr-Val		CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](C)C(=O)NCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O	N-(3-{[(N-{2-[(L-alpha-glutamyl-L-leucyl-L-alanyl)amino]ethyl}-L-tryptophyl)amino]methyl}benzoyl)-L-leucyl-L-threonyl-L-valine	LUCXYJNVXGTVDX-HMLAGTQQSA-N	C50H74N10O12	1007.18240	ELAG(PsiCH2NH)W-(3-aminomethylbenzoic acid)-LTV	InChI=1S/C50H74N10O12/c1-26(2)20-38(58-45(66)35(51)16-17-40(62)63)47(68)56-29(7)43(64)53-19-18-52-37(23-33-25-54-36-15-10-9-14-34(33)36)46(67)55-24-31-12-11-13-32(22-31)44(65)57-39(21-27(3)4)48(69)60-42(30(8)61)49(70)59-41(28(5)6)50(71)72/h9-15,22,25-30,35,37-39,41-42,52,54,61H,16-21,23-24,51H2,1-8H3,(H,53,64)(H,55,67)(H,56,68)(H,57,65)(H,58,66)(H,59,70)(H,60,69)(H,62,63)(H,71,72)/t29-,30+,35-,37-,38-,39-,41-,42-/m0/s1	N-(3-{[(N-{2-[(alpha-glutamylleucylalanyl)amino]ethyl}tryptophyl)amino]methyl}benzoyl)leucylthreonylvaline		chebi:25676		reaxys	10758565;	;formula	C50H74N10O12
chebi:80371				malonyldaidzin		502.42430	O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@H]1O	MTXMHWSVSZKYBT-ASDZUOGYSA-N	3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside	C24H22O12	InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/t17-,21-,22+,23-,24-/m1/s1		chebi:38083	chebi:74630	chebi:38755		kegg	C16191;	;hmdb	HMDB41263;	;pmid	25053043	25070365;	;formula	C24H22O12;	;reaxys	4895660
chebi:111467				4-methylbenzoic acid [[amino-(4-bromophenyl)methylidene]amino] ester		InChI=1S/C15H13BrN2O2/c1-10-2-4-12(5-3-10)15(19)20-18-14(17)11-6-8-13(16)9-7-11/h2-9H,1H3,(H2,17,18)	C15H13BrN2O2	333.180	CC1=CC=C(C=C1)C(=O)ON=C(C2=CC=C(C=C2)Br)N	UISPMHKDFGTWKI-UHFFFAOYSA-N		chebi:22723		lincs	LSM-22923;	;formula	C15H13BrN2O2
chebi:88406				Methyl-1-cyclopenten-1-yl)-ethanone		124.181	1-(2-methylcyclopent-1-en-1-yl)ethan-1-one	HDURLXYBKGWETC-UHFFFAOYSA-N	C8H12O	CC=1CCCC1C(C)=O	InChI=1S/C8H12O/c1-6-4-3-5-8(6)7(2)9/h3-5H2,1-2H3		chebi:17087		hmdb	HMDB61898;	;pmid	17314143	24421258;	;formula	C8H12O
chebi:122072				5-methyl-4-(3-phenoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-6-carboxylic acid ethyl ester		C20H20N2O3S	DCPJOTJWFRACTE-UHFFFAOYSA-N	InChI=1S/C20H20N2O3S/c1-3-24-19(23)18-13(2)17(21-20(26)22-18)14-8-7-11-16(12-14)25-15-9-5-4-6-10-15/h4-12,17H,3H2,1-2H3,(H2,21,22,26)	368.451	CCOC(=O)C1=C(C(NC(=S)N1)C2=CC(=CC=C2)OC3=CC=CC=C3)C		chebi:35618		lincs	LSM-33515;	;formula	C20H20N2O3S
chebi:97050				LSM-8429		594.724	HAVPCKYPPPKWEI-OSOCVKALSA-N	InChI=1S/C31H38N4O6S/c1-19-15-35(20(2)17-36)31(37)29-28(25-13-9-10-14-26(25)34(29)6)24-12-8-7-11-23(24)18-40-27(19)16-33(5)42(38,39)30-21(3)32-41-22(30)4/h7-14,19-20,27,36H,15-18H2,1-6H3/t19-,20-,27-/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@@H](C)CO	C31H38N4O6S		chebi:46867		lincs	LSM-8429;	;formula	C31H38N4O6S
chebi:113205				2-[4-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-3-methyl-5-oxo-1-pyrazolyl]-4-methyl-5-thiazolecarboxylic acid ethyl ester		C21H21N3O6S	CCOC(=O)C1=C(N=C(S1)N2C(=O)C(=CC3=CC=C(C=C3)OCC(=O)OC)C(=N2)C)C	AKBGLCIGQGUMLW-UHFFFAOYSA-N	443.475	InChI=1S/C21H21N3O6S/c1-5-29-20(27)18-13(3)22-21(31-18)24-19(26)16(12(2)23-24)10-14-6-8-15(9-7-14)30-11-17(25)28-4/h6-10H,5,11H2,1-4H3		chebi:25384		lincs	LSM-24616;	;formula	C21H21N3O6S
chebi:81535				2,2',4,4',5,6'-Hexabromodiphenyl ether		PBDE 154	C12H4Br6O	BDE 154	643.58400	Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)c(Br)c1	VHNPZYZQKWIWOD-UHFFFAOYSA-N	InChI=1S/C12H4Br6O/c13-5-1-9(17)12(10(18)2-5)19-11-4-7(15)6(14)3-8(11)16/h1-4H		chebi:35618		cas	207122-15-4;	;kegg	C18138;	;formula	C12H4Br6O
chebi:26337				prostaglandins D		C5H6O2R2	O[C@H]1CC(=O)[C@H]([*])[C@H]1[*]	PGD	98.09990		chebi:26333		formula	C5H6O2R2
chebi:47691				O-(4-trifluoroacetamidobenzylphosphonyl)chloramphenicol		OC[C@@H](NC(=O)C(Cl)Cl)[C@H](OP(O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c1ccc(cc1)[N+]([O-])=O	InChI=1S/C20H19Cl2F3N3O8P/c21-17(22)18(30)27-15(9-29)16(12-3-7-14(8-4-12)28(32)33)36-37(34,35)10-11-1-5-13(6-2-11)26-19(31)20(23,24)25/h1-8,15-17,29H,9-10H2,(H,26,31)(H,27,30)(H,34,35)/t15-,16-/m1/s1	(1R,2R)-2-[(dichloroacetyl)amino]-3-hydroxy-1-(4-nitrophenyl)propyl hydrogen {4-[(trifluoroacetyl)amino]benzyl}phosphonate	588.25500	C20H19Cl2F3N3O8P	GXXWSSFOFDWOBZ-HZPDHXFCSA-N				beilstein	7326264;	;pdb	1CT8;	;pmid	17428500;	;formula	C20H19Cl2F3N3O8P
chebi:82314				Dibenzo[a,i]pyrene		c1ccc2c(c1)cc1ccc3cc4ccccc4c4ccc2c1c34	302.36800	TUGYIJVAYAHHHM-UHFFFAOYSA-N	C24H14	InChI=1S/C24H14/c1-3-7-19-15(5-1)13-17-9-10-18-14-16-6-2-4-8-20(16)22-12-11-21(19)23(17)24(18)22/h1-14H				cas	189-55-9;	;kegg	C19223;	;formula	C24H14
chebi:31169				N-acetylsulfamethoxazole		4'-((5-Methyl-3-isoxazolyl)sulfamoyl)acetanilide	SMX-acetate	N(4)-Acetylsulfulfamethoxazole	295.31400	C12H13N3O4S	InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)	N-{4-[(5-methylisoxazol-3-yl)sulfamoyl]phenyl}acetamide	Sulfisomezole-N(4)-acetate	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)on1	Gantanol (TN)	N4-Acetylsulfamethoxazole	GXPIUNZCALHVBA-UHFFFAOYSA-N	Acetylsulfamethoxazole	sulfamethoxazole acetate	N(4)-Acetylsulfisomezole		chebi:35358		beilstein	285801;	;kegg	D01601	C13061;	;formula	C12H13N3O4S;	;cas	21312-10-7;	;pmid	8807056	2022750	8062495	24875872	2040608	21351294	15545312	10843725	15984773;	;reaxys	285801
chebi:35269				N-glycosyl amino acid		N-glycosyl amino acids	N-glycosyl amino acid		chebi:35258		formula	
chebi:50067				9beta-pimara-7,15-diene		InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17+,19-,20-/m1/s1	C20H32	VCOVNILQQQZROK-PIKOESSRSA-N	272.46808	9beta-pimara-7,15-diene	[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])C(C)(C)CCC[C@]21C)C=C		chebi:50062		beilstein	5478820;	;kegg	C18225;	;formula	C20H32
chebi:94974				5-(1,3-benzodioxol-5-yl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid ethyl ester		InChI=1S/C24H18Br2N2O6S/c1-3-32-23(31)19-11(2)27-24-28(20(19)13-4-5-16-17(9-13)34-10-33-16)22(30)18(35-24)8-12-6-14(25)21(29)15(26)7-12/h4-9,20,29H,3,10H2,1-2H3	CCOC(=O)C1=C(N=C2N(C1C3=CC4=C(C=C3)OCO4)C(=O)C(=CC5=CC(=C(C(=C5)Br)O)Br)S2)C	BFPUTOLDOXKQRH-UHFFFAOYSA-N	622.284	C24H18Br2N2O6S				lincs	LSM-6194;	;formula	C24H18Br2N2O6S
chebi:79235				bhas#30		MUVQYJIVDRBMJO-XBTHPWMNSA-N	C[C@H](CCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	InChI=1S/C23H44O7/c1-17(29-23-21(26)16-20(25)18(2)30-23)13-11-9-7-5-3-4-6-8-10-12-14-19(24)15-22(27)28/h17-21,23-26H,3-16H2,1-2H3,(H,27,28)/t17-,18+,19-,20-,21-,23-/m1/s1	432.59130	(3R,16R)-16-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxyheptadecanoic acid	3R-hydroxy-16R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-heptadecanoic acid	C23H44O7		chebi:61355	chebi:25384		smid	bhas%2330%0D;	;cas	1355682-63-1;	;pmid	19174521	22239548;	;formula	C23H44O7;	;reaxys	22233484
chebi:87691				tetradecanoate ester		myristate esters	tetradecanoate ester	tetradecanoate esters	myristate ester	C14H27O2R	C(CCCCCCCCCC)CCC(O*)=O		chebi:35748		pmid	26212120;	;formula	C14H27O2R
chebi:81536				2,2',3,3',4',5,6'-Heptabromodiphenyl ether		C12H3Br7O	Brc1cc(Br)c(Br)c(Oc2c(Br)cc(Br)c(Br)c2Br)c1	1,2,3,5-Tetrabromo-4-(2,3,5-tribromophenoxy)-benzene	BDE 175	YATZWTXATDYQCK-UHFFFAOYSA-N	InChI=1S/C12H3Br7O/c13-4-1-5(14)9(17)8(2-4)20-12-7(16)3-6(15)10(18)11(12)19/h1-3H	722.48000		chebi:35618		kegg	C18139;	;formula	C12H3Br7O
chebi:50762				N-hydroxytetrahomomethionine		2-(hydroxyamino)-8-(methylsulfanyl)octanoic acid	C9H19NO3S	InChI=1S/C9H19NO3S/c1-14-7-5-3-2-4-6-8(10-13)9(11)12/h8,10,13H,2-7H2,1H3,(H,11,12)	CGCGAIDHWUSRHO-UHFFFAOYSA-N	221.31810	CSCCCCCCC(NO)C(O)=O		chebi:50760		formula	C9H19NO3S
chebi:17099		chebi:13864	chebi:2893	chebi:22668		aspulvinone H		InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/b24-14-	C27H28O5	4-hydroxy-5-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzylidene]-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]furan-2(5H)-one	LFDYHAWYVIBCDT-OYKKKHCWSA-N	432.50822	Aspulvinone H	CC(C)=CCc1cc(ccc1O)\\C=C1OC(=O)C(=C/1O)c1ccc(O)c(CC=C(C)C)c1		chebi:22669		cas	57744-69-1;	;kegg	C02008;	;formula	C27H28O5
chebi:61039				sodium 2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucosyl)-beta-D-galactose		485.39300	sodium 6-O-sulfonato-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose	YODWMXAQPLYMJP-CZTWLNPSSA-M	sodium 2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucopyranosyl)-beta-D-galactopyranose	C14H24NNaO14S	[Na+].CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C14H25NO14S.Na/c1-4(17)15-7-12(9(19)5(2-16)27-13(7)22)29-14-11(21)10(20)8(18)6(28-14)3-26-30(23,24)25;/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25);/q;+1/p-1/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+;/m1./s1				pmid	16164415;	;formula	C14H24NNaO14S
chebi:91958				3-(17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid		C25H38O4	CCCC1CC2=CC(=O)CCC2(C3C1C4CCC(C4(CC3)C)(CCC(=O)O)O)C	InChI=1S/C25H38O4/c1-4-5-16-14-17-15-18(26)6-10-23(17,2)19-7-11-24(3)20(22(16)19)8-12-25(24,29)13-9-21(27)28/h15-16,19-20,22,29H,4-14H2,1-3H3,(H,27,28)	402.568	DNHCHRGCTVRAFT-UHFFFAOYSA-N				lincs	LSM-1907;	;formula	C25H38O4
chebi:101813				2-[(2R,4aR,12aS)-8-[[anilino(oxo)methyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		C23H25N3O6	InChI=1S/C23H25N3O6/c1-26-18-9-8-16(12-21(27)28)32-20(18)13-31-19-10-7-15(11-17(19)22(26)29)25-23(30)24-14-5-3-2-4-6-14/h2-7,10-11,16,18,20H,8-9,12-13H2,1H3,(H,27,28)(H2,24,25,30)/t16-,18-,20-/m1/s1	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4)CC(=O)O	HJRBVKTVNLVVPO-YVWKXTFCSA-N	439.462				lincs	LSM-13175;	;formula	C23H25N3O6
chebi:97558				N-[(1R,3S,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide		AJGJMULVCJFZBU-SFNAGVRGSA-N	506.591	C29H34N2O6	InChI=1S/C29H34N2O6/c32-17-26-28-24(14-22(36-26)15-27(33)31-10-7-18-3-1-2-4-20(18)16-31)23-13-21(5-6-25(23)37-28)30-29(34)19-8-11-35-12-9-19/h1-6,13,19,22,24,26,28,32H,7-12,14-17H2,(H,30,34)/t22-,24-,26+,28+/m0/s1	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)N5CCC6=CC=CC=C6C5				lincs	LSM-8937;	;formula	C29H34N2O6
chebi:40128				(2S)-N-[(3Z)-5-cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide		C18H19N5O2	337.37596	InChI=1S/C18H19N5O2/c1-11(17(24)20-16-10-15(21-22-16)13-2-3-13)12-4-6-14(7-5-12)23-9-8-19-18(23)25/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,19,25)/b20-16-/t11-/m0/s1	(2S)-N-[(3Z)-5-cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide	JPAWNIKVRIVDBT-PORMKJMCSA-N	(2S)-N-[(3E)-5-cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide	[H]N1C(=O)N(c2c([H])c([H])c(c([H])c2[H])[C@@]([H])(C(=O)\\N=C2/N=NC(=C/2[H])C2([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]		chebi:29347		pdbechem	529;	;formula	C18H19N5O2
chebi:17741		chebi:12425	chebi:21454	chebi:42077	chebi:7076		N,N-dimethylformamide		N-Formyldimethylamine	DMF	[H]C(=O)N(C)C	ZMXDDKWLCZADIW-UHFFFAOYSA-N	N,N-dimethylformamide	Dimethylformamide	InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3	N,N-Dimethylformamide	73.09382	N,N-Dimethylmethanamide	C3H7NO		chebi:24079		wikipedia	Dimethylformamide;	;pdbechem	DMF;	;kegg	C03134;	;hmdb	HMDB01888;	;formula	C3H7NO;	;cas	68-12-2;	;drugbank	DB01844;	;reaxys	605365;	;pmid	3824392	18666198	19608215;	;metacyc	CPD-581
chebi:36730				hydroxypregnenolone		C21H32O3		chebi:36885	chebi:36836	chebi:17087		formula	C21H32O3
chebi:107537				4-chloro-N-[(4-ethoxy-2-nitroanilino)-sulfanylidenemethyl]-2,5-dimethyl-3-pyrazolecarboxamide		C15H16ClN5O4S	InChI=1S/C15H16ClN5O4S/c1-4-25-9-5-6-10(11(7-9)21(23)24)17-15(26)18-14(22)13-12(16)8(2)19-20(13)3/h5-7H,4H2,1-3H3,(H2,17,18,22,26)	CCOC1=CC(=C(C=C1)NC(=S)NC(=O)C2=C(C(=NN2C)C)Cl)[N+](=O)[O-]	397.838	LPRQOGCKVPAJAY-UHFFFAOYSA-N				lincs	LSM-18893;	;formula	C15H16ClN5O4S
chebi:105391				2-[2-(3-bromophenyl)ethenyl]-8-nitroquinoline		355.186	C1=CC2=C(C(=C1)[N+](=O)[O-])N=C(C=C2)C=CC3=CC(=CC=C3)Br	C17H11BrN2O2	InChI=1S/C17H11BrN2O2/c18-14-5-1-3-12(11-14)7-9-15-10-8-13-4-2-6-16(20(21)22)17(13)19-15/h1-11H	RLTWFNLCFOIRSF-UHFFFAOYSA-N				lincs	LSM-16754;	;formula	C17H11BrN2O2
chebi:67528				prenylterphenyllin C		InChI=1S/C25H26O6/c1-14(2)5-6-16-11-17(12-20(27)23(16)28)22-21(30-3)13-19(25(31-4)24(22)29)15-7-9-18(26)10-8-15/h5,7-13,26-29H,6H2,1-4H3	C25H26O6	422.47030	3',6'-dimethoxy-5-(3-methylbut-2-en-1-yl)-1,1':4',1''-terphenyl-2',3,4,4''-tetrol	MSCQYWSENVKIPX-UHFFFAOYSA-N	COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1cc(O)c(O)c(CC=C(C)C)c1		chebi:51681		pmid	21486068;	;formula	C25H26O6;	;reaxys	21577515
chebi:132477				N-hexadecanoyltaurine		N-palmitoyl-taurine	C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCC	C18H37NO4S	363.557	LPDJCYFKKSLKRO-UHFFFAOYSA-N	N-hexadecanoyl-taurine	N-palmitoyl taurine	N-palmitoyltaurine	InChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23)	2-(hexadecanoylamino)ethane-1-sulfonic acid		chebi:132474		lipid_maps_instance	LMFA08020080;	;pmid	17116739;	;formula	C18H37NO4S;	;reaxys	19210060
chebi:79947				trans-1,2-Diphenylcyclobutane		208.29820	C16H16	C1C[C@H]([C@@H]1c1ccccc1)c1ccccc1	InChI=1S/C16H16/c1-3-7-13(8-4-1)15-11-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m0/s1	AERGGMDNGDDGPI-HOTGVXAUSA-N				kegg	C15449;	;formula	C16H16
chebi:119373				LSM-30822		BIOSPGAGQAHCPR-QKFCCHLXSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@H](C)C(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO	InChI=1S/C32H44N4O4/c1-20(2)23(5)33-32(39)34(6)17-28-21(3)16-36(22(4)18-37)31(38)30-29(25-13-9-8-12-24(25)19-40-28)26-14-10-11-15-27(26)35(30)7/h8-15,20-23,28,37H,16-19H2,1-7H3,(H,33,39)/t21-,22-,23+,28-/m0/s1	C32H44N4O4	548.717		chebi:46867		lincs	LSM-30822;	;formula	C32H44N4O4
chebi:68928				yadanziolide T		C20H28O8	CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@H]3[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2[C@@]13C	AFJYIZMCHVBLPP-YREBFMARSA-N	396.43150	InChI=1S/C20H28O8/c1-7-4-10(22)17(26)19(2)9(7)5-11-20(3)12(14(24)18(27)28-11)8(6-21)13(23)15(25)16(19)20/h4,8-9,11-17,21,23-26H,5-6H2,1-3H3/t8-,9+,11-,12-,13-,14-,15+,16-,17-,19+,20+/m1/s1	rel-(1beta,11beta,12alpha,15beta)-1,11,12,15,21-pentahydroxypicras-3-ene-2,16-dione		chebi:18946	chebi:51689		reaxys	22123616;	;formula	C20H28O8;	;pmid	22070654
chebi:83180				beta-D-glucosyl-(1<->1')-N-acyltetradecasphingosine		CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	beta-D-glucosyl-(1<->1')-N-acyltetradecasphing-4-enine	C21H38NO8R	GlcCer(d14:1(4E))		chebi:83264		pmid	23260625;	;formula	C21H38NO8R
chebi:35235				L-cysteine zwitterion		[NH3+][C@@H](CS)C([O-])=O	InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1	(2R)-2-ammonio-3-sulfanylpropanoate	XUJNEKJLAYXESH-REOHCLBHSA-N	L-cysteine	121.15922	(2R)-2-ammonio-3-mercaptopropanoate	C3H7NO2S	L-cysteine zwitterion		chebi:35237		gmelin	49993;	;formula	C3H7NO2S
chebi:6824				hexamethylenetetramine		Hexamethylentetramin	Urotropin	1,3,5,7-tetraazaadamantane	C6H12N4	1,3,5,7-tetraazatricyclo[3.3.1.1(3,7)]decane	hexamine	HMT	hexamethylenamine	InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2	hexamethylentetraminum	140.18644	VKYKSIONXSXAKP-UHFFFAOYSA-N	methenamine	hexamethylene tetramine	HMTA	hexamethylenetetramine	Uritone	methenaminum	metenamina	C1N2CN3CN1CN(C2)C3	hexaminum				wikipedia	Methenamine;	;beilstein	2018;	;lincs	LSM-5440;	;kegg	D00393;	;hmdb	HMDB29598;	;gmelin	26964;	;formula	C6H12N4;	;cas	100-97-0;	;patent	US2762800	US2762799;	;pmid	24641608	22365691	13186006;	;reaxys	2018
chebi:107104				N-(2-methoxy-3-dibenzofuranyl)-3-pyridinecarboxamide		InChI=1S/C19H14N2O3/c1-23-18-9-14-13-6-2-3-7-16(13)24-17(14)10-15(18)21-19(22)12-5-4-8-20-11-12/h2-11H,1H3,(H,21,22)	COC1=C(C=C2C(=C1)C3=CC=CC=C3O2)NC(=O)C4=CN=CC=C4	C19H14N2O3	IUBZSFCXLOOQCL-UHFFFAOYSA-N	318.327				lincs	LSM-18458;	;formula	C19H14N2O3
chebi:68589				5-aminosalicyluric acid		210.18670	Nc1ccc(O)c(c1)C(=O)NCC(O)=O	HZXFAYOGIGTEDC-UHFFFAOYSA-N	C9H10N2O4	N-(5-amino-2-hydroxybenzoyl)glycine	InChI=1S/C9H10N2O4/c10-5-1-2-7(12)6(3-5)9(15)11-4-8(13)14/h1-3,12H,4,10H2,(H,11,15)(H,13,14)		chebi:16180		reaxys	8624312;	;formula	C9H10N2O4;	;pmid	22770225
chebi:42147		chebi:32884	chebi:42144		(4R,5R)-1,2-dithiane-4,5-diol		InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1	YPGMOWHXEQDBBV-IMJSIDKUSA-N	152.23712	DITHIANE DIOL	C4H8O2S2	O[C@H]1CSSC[C@@H]1O	(4R,5R)-1,2-dithiane-4,5-diol		chebi:16912		beilstein	5726667;	;pdbechem	DTD;	;kegg	C01119;	;formula	C4H8O2S2	152.23712;	;cas	51621-02-4;	;drugbank	DB01822
chebi:124306				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		C28H35N3O6	InChI=1S/C28H35N3O6/c1-17-12-31(18(2)15-32)28(34)22-11-21(29-27(33)20-5-6-20)7-9-23(22)37-26(17)14-30(3)13-19-4-8-24-25(10-19)36-16-35-24/h4,7-11,17-18,20,26,32H,5-6,12-16H2,1-3H3,(H,29,33)/t17-,18-,26-/m0/s1	BTLFULALILTTIG-XWXLMPLOSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	509.595				lincs	LSM-35748;	;formula	C28H35N3O6
chebi:71365				rifampicin zwitterion		JQXXHWHPUNPDRT-WLSIYKJHSA-N	(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-acetoxy-6,9,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-{(E)-[(4-methylpiperazin-4-ium-1-yl)imino]methyl}-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-5-olate	InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1	822.94020	C43H58N4O12	rifampicin	CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\\C=N\\N1CC[NH+](C)CC1)c(O)c4c3C2=O				formula	C43H58N4O12
chebi:118344				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-pyridinecarboxamide		443.495	WWBREHKQUAGTED-KMDXXIMOSA-N	C1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)C[C@@H]3C=C[C@@H]([C@H](O3)CO)NC(=O)C4=CC=NC=C4	C26H25N3O4	InChI=1S/C26H25N3O4/c30-17-24-23(29-26(32)20-12-14-27-15-13-20)11-10-22(33-24)16-25(31)28-21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-15,22-24,30H,16-17H2,(H,28,31)(H,29,32)/t22-,23-,24+/m0/s1				lincs	LSM-29793;	;formula	C26H25N3O4
chebi:116617				N-[1-methyl-5-(4-methylphenyl)-2-imidazolyl]-4-oxo-4-(1-piperidinyl)butanamide		C20H26N4O2	CC1=CC=C(C=C1)C2=CN=C(N2C)NC(=O)CCC(=O)N3CCCCC3	354.447	GJBJJTZFOJOTTC-UHFFFAOYSA-N	InChI=1S/C20H26N4O2/c1-15-6-8-16(9-7-15)17-14-21-20(23(17)2)22-18(25)10-11-19(26)24-12-4-3-5-13-24/h6-9,14H,3-5,10-13H2,1-2H3,(H,21,22,25)				lincs	LSM-28072;	;formula	C20H26N4O2
chebi:116792				4-[ethyl-(phenylmethyl)sulfamoyl]-N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide		CCN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=NN=C(O3)C4=CC=CC=C4OC	BKZDAHHUBCFASF-UHFFFAOYSA-N	InChI=1S/C25H24N4O5S/c1-3-29(17-18-9-5-4-6-10-18)35(31,32)20-15-13-19(14-16-20)23(30)26-25-28-27-24(34-25)21-11-7-8-12-22(21)33-2/h4-16H,3,17H2,1-2H3,(H,26,28,30)	C25H24N4O5S	492.549		chebi:35358		lincs	LSM-28244;	;formula	C25H24N4O5S
chebi:101421				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		C27H33F3N2O5	HZAABOSBDYXUMN-WQDFSMHNSA-N	C1C[C@H]2[C@@H](COC[C@H](CN2CCC(F)(F)F)O)O[C@H]1CC(=O)NCC3=CC=C(C=C3)OC4=CC=CC=C4	InChI=1S/C27H33F3N2O5/c28-27(29,30)12-13-32-16-20(33)17-35-18-25-24(32)11-10-23(37-25)14-26(34)31-15-19-6-8-22(9-7-19)36-21-4-2-1-3-5-21/h1-9,20,23-25,33H,10-18H2,(H,31,34)/t20-,23+,24-,25+/m0/s1	522.558		chebi:35618		lincs	LSM-12784;	;formula	C27H33F3N2O5
chebi:99081				(4S,7R,8S)-14-[[cyclopropyl(oxo)methyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		CYXOTKWKLUXHGN-HYFFOGBASA-N	474.594	InChI=1S/C25H38N4O5/c1-15(2)26-25(32)29-12-16(3)22(33-6)13-28(5)24(31)20-11-19(27-23(30)18-7-8-18)9-10-21(20)34-14-17(29)4/h9-11,15-18,22H,7-8,12-14H2,1-6H3,(H,26,32)(H,27,30)/t16-,17+,22-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	C25H38N4O5		chebi:24995		lincs	LSM-10460;	;formula	C25H38N4O5
chebi:78043				(5Z,8Z,11Z)-icosatrienoate		InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)/p-1/b10-9-,13-12-,16-15-	CCCCCCCC\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O	C20H33O2	C20:3(omega-9)(1-)	305.47540	UNSRRHDPHVZAHH-YOILPLPUSA-M	(5Z,8Z,11Z)-icosa-5,8,11-trienoate	(5Z,8Z,11Z)-eicosatrienoate		chebi:76567	chebi:57560		formula	C20H33O2
chebi:47762				phosphoethanolamine-Kdo2-lipid A		2361.76622	pEtN-Kdo2-lipid A	[H][C@@]1(O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@@H](CO)OP(O)(=O)OCCN)C(O)=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO	C112H208N3O42P3	GSHAAWZSAOJXLM-RQBQWGHISA-N	InChI=1S/C112H208N3O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(125)147-84(66-60-54-48-42-35-29-23-17-11-5)74-96(127)151-106-98(115-92(123)73-83(65-59-53-47-41-34-28-22-16-10-4)146-93(124)67-61-55-49-43-36-30-24-18-12-6)107(143-79-89-101(130)105(150-95(126)72-82(119)64-58-52-46-40-33-27-21-15-9-3)97(108(148-89)157-159(138,139)140)114-91(122)71-81(118)63-57-51-45-39-32-26-20-14-8-2)149-90(104(106)156-158(135,136)137)80-144-111(109(131)132)76-87(100(129)102(153-111)86(121)77-116)152-112(110(133)134)75-85(120)99(128)103(154-112)88(78-117)155-160(141,142)145-70-69-113/h81-90,97-108,116-121,128-130H,7-80,113H2,1-6H3,(H,114,122)(H,115,123)(H,131,132)(H,133,134)(H,141,142)(H2,135,136,137)(H2,138,139,140)/t81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,111-,112-/m1/s1	7-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose		chebi:25051	chebi:87659	chebi:87691		formula	C112H208N3O42P3
chebi:17306		chebi:14568	chebi:25144	chebi:6668		maltose		maltobiose	1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose	alpha-malt sugar	4-O-alpha-D-glucopyranosyl-D-glucopyranose	maltose	Malzzucker	4-(alpha-D-glucopyranosido)-alpha-glucopyranose	C12H22O11	alpha-D-glucopyranosyl-(1->4)-D-glucose	alpha-D-glucopyranosyl-(1->4)-D-glucopyranose	GUBGYTABKSRVRQ-PICCSMPSSA-N	342.29648	alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1	D-(+)-maltose	D-maltose	4-(alpha-D-glucosido)-D-glucose	Malt sugar	OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	Maltose	4-O-alpha-D-glucopyranosyl-D-glucose	alpha-D-Glcp-(1->4)-D-Glcp	Cextromaltose				wikipedia	Maltose;	;cas	69-79-4;	;kegg	C00208	D00044	G00275;	;formula	C12H22O11;	;beilstein	1292747;	;drugbank	DB03323;	;reaxys	1292747;	;knapsack	C00001140;	;pmid	22252265	16332759	17723085	22185612	22669197	22246222	22451670	22529943	22094343	22469630	22573161	22424089	22411612
chebi:2900				Astrocasine		SYCAKKSJEGVPOL-QXAKKESOSA-N	CN1CCCCC1[C@H]1CC[C@H]2N(C1)C(=O)C=Cc1ccccc21	C20H26N2O	InChI=1S/C20H26N2O/c1-21-13-5-4-8-18(21)16-9-11-19-17-7-3-2-6-15(17)10-12-20(23)22(19)14-16/h2-3,6-7,10,12,16,18-19H,4-5,8-9,11,13-14H2,1H3/t16-,18+,19+/m0/s1	310.434	Astrocasine				cas	2114-92-3;	;kegg	C10130;	;knapsack	C00002021;	;formula	C20H26N2O
chebi:90025				PS(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		[H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])(=O)O)(C(O)=O)N	PS(18:1/22:6)	PSer(40:7)	1-Oleoyl-2-docosahexaenoyl-sn-glycero-3-phosphoserine	Phosphatidylserine(18:1/22:6)	PS(18:1w9/22:6w3)	Phosphatidylserine(18:1w9/22:6w3)	FZVOBDJBRIEKPS-SXFSXRSVSA-N	PSer(18:1w9/22:6w3)	(2S)-2-amino-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid	Phosphatidylserine(18:1n9/22:6n3)	834.072	PS(18:1n9/22:6n3)	PSer(18:1/22:6)	C46H76NO10P	InChI=1S/C46H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-/t42-,43+/m1/s1	PSer(18:1n9/22:6n3)	Phosphatidylserine(40:7)	PS(40:7)		chebi:18303		hmdb	HMDB12395;	;pmid	20671299;	;formula	C46H76NO10P
chebi:93667				(2,6-difluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-piperazinyl]methanone		C19H18F2N2O5S	424.420	NFICWMQQAGVGHY-UHFFFAOYSA-N	C1CN(CCN1C(=O)C2=C(C=CC=C2F)F)S(=O)(=O)C3=CC4=C(C=C3)OCCO4	InChI=1S/C19H18F2N2O5S/c20-14-2-1-3-15(21)18(14)19(24)22-6-8-23(9-7-22)29(25,26)13-4-5-16-17(12-13)28-11-10-27-16/h1-5,12H,6-11H2				lincs	LSM-4143;	;formula	C19H18F2N2O5S
chebi:61807				beta-D-GlcpNAc-(1->2)-beta-D-Glcp		C14H25NO11	2-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-beta-D-glucopyranose	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranose	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)6(3-17)25-14(7)26-12-11(22)9(20)5(2-16)24-13(12)23/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14+/m1/s1	KGSIOYQZUFTKHO-HTOUAXGPSA-N	N-acetyl-beta-D-glucosaminyl-(1->2)-beta-D-glucose	383.34840	beta-D-GlcNAc-(1->2)-beta-D-Glc				pmid	18665848;	;formula	C14H25NO11;	;reaxys	8364778
chebi:111407				4,5-dimethoxy-2-[[1-oxo-2-[(3,5,8-trimethyl-2-quinolinyl)thio]ethyl]amino]benzoic acid		440.514	CC1=C2C=C(C(=NC2=C(C=C1)C)SCC(=O)NC3=CC(=C(C=C3C(=O)O)OC)OC)C	C23H24N2O5S	RKMNDAWJVXOWIR-UHFFFAOYSA-N	InChI=1S/C23H24N2O5S/c1-12-6-7-13(2)21-15(12)8-14(3)22(25-21)31-11-20(26)24-17-10-19(30-5)18(29-4)9-16(17)23(27)28/h6-10H,11H2,1-5H3,(H,24,26)(H,27,28)		chebi:48470		lincs	LSM-22863;	;formula	C23H24N2O5S
chebi:94937				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		594.701	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	InChI=1S/C35H38N4O5/c1-24-20-39(25(2)23-40)35(42)30-10-7-11-31(37-34(41)27-16-18-36-19-17-27)33(30)44-32(24)22-38(3)21-26-12-14-29(15-13-26)43-28-8-5-4-6-9-28/h4-19,24-25,32,40H,20-23H2,1-3H3,(H,37,41)/t24-,25-,32+/m0/s1	ACSVFUACEODJDN-PNRGXICFSA-N	C35H38N4O5		chebi:35618		lincs	LSM-6156;	;formula	C35H38N4O5
chebi:66009				hedychilactone D		4-{(E)-2-[(1R,4aS,8aR)-3-hydroxy-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethenyl}furan-2(5H)-one	[H][C@]1(\\C=C\\C2=CC(=O)OC2)C(C)=C(O)C(=O)[C@@]2([H])C(C)(C)CCC[C@]12C	7-hydroxy,6-oxo-7,11,13-labdatrien-16,15-olide	InChI=1S/C20H26O4/c1-12-14(7-6-13-10-15(21)24-11-13)20(4)9-5-8-19(2,3)18(20)17(23)16(12)22/h6-7,10,14,18,22H,5,8-9,11H2,1-4H3/b7-6+/t14-,18-,20+/m0/s1	330.41800	C20H26O4	CGTQDMWGKOVCFZ-TYUXXYNOSA-N		chebi:51689	chebi:33823	chebi:50523		reaxys	19010943;	;formula	C20H26O4;	;pmid	19027298
chebi:88566				4-Methyl-2-methylene-1-(1methylethylidene)-cyclohexane		InChI=1S/C11H18/c1-8(2)11-6-5-9(3)7-10(11)4/h9H,4-7H2,1-3H3	4-methyl-2-methylidene-1-(propan-2-ylidene)cyclohexane	150.261	CC(C)=C1CCC(C)CC1=C	CDVJOIYHIIZJKX-UHFFFAOYSA-N	C11H18				hmdb	HMDB61811;	;pmid	24421258;	;formula	C11H18
chebi:123298				N-(2-chlorophenyl)-4-[[(2-methoxy-4-nitroanilino)-sulfanylidenemethyl]hydrazo]-4-oxobutanamide		IFCVNIZISSOMNT-UHFFFAOYSA-N	451.886	InChI=1S/C18H18ClN5O5S/c1-29-15-10-11(24(27)28)6-7-14(15)21-18(30)23-22-17(26)9-8-16(25)20-13-5-3-2-4-12(13)19/h2-7,10H,8-9H2,1H3,(H,20,25)(H,22,26)(H2,21,23,30)	C18H18ClN5O5S	COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=S)NNC(=O)CCC(=O)NC2=CC=CC=C2Cl		chebi:35618		lincs	LSM-34740;	;formula	C18H18ClN5O5S
chebi:46755				2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate		InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)	JKMHFZQWWAIEOD-UHFFFAOYSA-N	2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate	C8H18N2O4S	[H][N+]1(CCO)CCN(CC1)CCS([O-])(=O)=O	238.30560		chebi:46756		formula	C8H18N2O4S
chebi:95315				1,3,6-trimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione		InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3	CPXHNWKHOFNPDO-UHFFFAOYSA-N	CC1=NN(C2=NC(=O)N(C(=O)C2=N1)C)C	C8H9N5O2	207.190				lincs	LSM-6669;	;formula	C8H9N5O2
chebi:66247				TMC-95C		C33H38N6O10	(10S,11S,12S,15S,18S)-15-(2-amino-2-oxoethyl)-10,11,23-trihydroxy-18-{[(3S)-3-methyl-2-oxopentanoyl]amino}-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0(2,7).0(6,10)]tetracosa-1(24),2,4,6,20,22-hexaene-12-carboxamide	InChI=1S/C33H38N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h4,6-12,15,20-21,25,27,40,43,49H,5,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)/b11-4-/t15-,20-,21-,25-,27-,33-/m0/s1	ZIAXNZCTODBCKW-QDRDEZGCSA-N	CC[C@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)[C@@]3(O)[C@@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N\\C=C/C	678.68900		chebi:35681	chebi:24995	chebi:26878		pmid	10814045;	;formula	C33H38N6O10
chebi:110651				N-[(5R,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide		MBZIAPCTYFYNLY-JVAFGIKQSA-N	C29H39N3O5	509.638	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	InChI=1S/C29H39N3O5/c1-19-15-32(16-21-9-10-21)20(2)18-37-26-14-23(30-28(33)22-7-6-8-24(13-22)35-4)11-12-25(26)29(34)31(3)17-27(19)36-5/h6-8,11-14,19-21,27H,9-10,15-18H2,1-5H3,(H,30,33)/t19-,20+,27+/m1/s1		chebi:24995		lincs	LSM-22096;	;formula	C29H39N3O5
chebi:118580				N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]ethyl]-3-(1-piperidinyl)propanamide		462.583	VIRGWJWOQCDSPY-BHIFYINESA-N	InChI=1S/C24H38N4O5/c1-32-19-7-5-18(6-8-19)26-24(31)27-21-10-9-20(33-22(21)17-29)11-13-25-23(30)12-16-28-14-3-2-4-15-28/h5-8,20-22,29H,2-4,9-17H2,1H3,(H,25,30)(H2,26,27,31)/t20-,21+,22-/m1/s1	COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)CCN3CCCCC3	C24H38N4O5				lincs	LSM-30029;	;formula	C24H38N4O5
chebi:73290				PK-11195		RP 52028	InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3	RAVIZVQZGXBOQO-UHFFFAOYSA-N	1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide	N-sec-butyl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide	CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl	PK11195	352.85700	C21H21ClN2O		chebi:29347		wikipedia	PK-11195;	;cas	85532-75-8;	;lincs	LSM-1532;	;formula	C21H21ClN2O;	;beilstein	4264456;	;pmid	23597562	22528948	23611861	23358477;	;reaxys	4264456
chebi:121495				5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-amine		InChI=1S/C10H5F6N3/c11-9(12,13)5-3-6(10(14,15)16)18-8-4(5)1-2-7(17)19-8/h1-3H,(H2,17,18,19)	281.158	C10H5F6N3	CLSSRJKZGCCBKL-UHFFFAOYSA-N	C1=CC(=NC2=C1C(=CC(=N2)C(F)(F)F)C(F)(F)F)N				lincs	LSM-32938;	;formula	C10H5F6N3
chebi:89862				Threo-3-Hydroxy-2-methylbutyric acid		methyl (2R,3S)-3-hydroxy-2-methylbutanoate	InChI=1S/C6H12O3/c1-4(5(2)7)6(8)9-3/h4-5,7H,1-3H3/t4-,5+/m1/s1	132.158	C[C@@H]([C@H](C(OC)=O)C)O	FFJMPYODEQVBEX-UHNVWZDZSA-N	C6H12O3		chebi:61355		hmdb	HMDB59770;	;pmid	2338430;	;formula	C6H12O3
chebi:65943				7-O-galloyltricetiflavan		tricetiflavan-7-O-gallate	Oc1cc(cc(O)c1O)C1CCc2c(O)cc(OC(=O)c3cc(O)c(O)c(O)c3)cc2O1	5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl 3,4,5-trihydroxybenzoate	XQLJWQWRTLHKGO-UHFFFAOYSA-N	InChI=1S/C22H18O10/c23-13-7-11(31-22(30)10-5-16(26)21(29)17(27)6-10)8-19-12(13)1-2-18(32-19)9-3-14(24)20(28)15(25)4-9/h3-8,18,23-29H,1-2H2	442.37230	C22H18O10		chebi:37576		pmid	16724853;	;formula	C22H18O10;	;reaxys	15869677
chebi:72009				alpha-Neup5Ac-(2->6)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	alpha-Neu5Ac-(2->6)-beta-D-GlcNAc-(1->4)-D-GlcNAc	InChI=1S/C27H45N3O19/c1-8(33)28-15-11(36)4-27(26(43)44,49-23(15)18(38)12(37)5-31)45-7-14-19(39)20(40)17(30-10(3)35)25(47-14)48-22-13(6-32)46-24(42)16(21(22)41)29-9(2)34/h11-25,31-32,36-42H,4-7H2,1-3H3,(H,28,33)(H,29,34)(H,30,35)(H,43,44)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24?,25-,27+/m0/s1	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	Neu5Aca2-6GlcNAcb1-4GlcNAc	Neu5Acalpha2-6GlcNAcbeta1-4GlcNAc	715.65490	LDPRACDVBWJXGZ-OFYLDMBYSA-N	N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	C27H45N3O19				pmid	19443021	25568069;	;formula	C27H45N3O19
chebi:51402				phenylenediamine		diaminobenzene	C6H8N2	benzenediamine		chebi:35410		formula	C6H8N2
chebi:117417				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C25H29N3O5	451.516	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=N5	XVGJFJFVLUTQTK-XZFMWLAQSA-N	InChI=1S/C25H29N3O5/c29-14-22-25-20(11-18(32-22)12-23(30)27-13-17-3-1-2-8-26-17)19-10-16(6-7-21(19)33-25)28-24(31)9-15-4-5-15/h1-3,6-8,10,15,18,20,22,25,29H,4-5,9,11-14H2,(H,27,30)(H,28,31)/t18-,20-,22-,25+/m0/s1				lincs	LSM-28866;	;formula	C25H29N3O5
chebi:60631				(S)-2-hydroxy-3-methylbutyric acid		118.13110	L-(+)-alpha-hydroxyisovaleric acid	2-hydroxy-3-methyl-(S)-(+)-butyric acid	NGEWQZIDQIYUNV-BYPYZUCNSA-N	C5H10O3	L-(+)-2-hydroxyisovaleric acid	CC(C)[C@H](O)C(O)=O	InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1	(S)-(+)-2-hydroxy-3-methylbutyric acid	(S)-(+)-2-hydroxy-3-methylbutanoic acid		chebi:17375		hmdb	HMDB00407;	;reaxys	1721140;	;formula	C5H10O3;	;pmid	21516781	18502700
chebi:103266				LSM-14610		CC=CC1=CC=C2[C@@H]3[C@H](CN2C1=O)[C@H]([C@@H](N3C(=O)NC4CCCC4)C(=O)NCC5=NC=NC=C5)CO	NIAAUHDJHRCSBO-YXPKMTABSA-N	492.571	InChI=1S/C26H32N6O4/c1-2-5-16-8-9-21-22-19(13-31(21)25(16)35)20(14-33)23(24(34)28-12-18-10-11-27-15-29-18)32(22)26(36)30-17-6-3-4-7-17/h2,5,8-11,15,17,19-20,22-23,33H,3-4,6-7,12-14H2,1H3,(H,28,34)(H,30,36)/t19-,20-,22+,23-/m1/s1	C26H32N6O4		chebi:22475		lincs	LSM-14610;	;formula	C26H32N6O4
chebi:51241				carphenazine maleate		1-Propanone, 1-(10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)-10H-phenothiazin-2-yl)-, (Z)-2-butenedioate (1:2)	LMQZNNCMAXMEIN-SPIKMXEPSA-N	Carphenazine dimaleate	Carfenazine maleate	1-(10-{2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl}-10H-phenothiazin-2-yl)propan-1-one di[(2Z)-but-2-enedioate]	1-(10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl)-1-propanone maleate(1:2)	643.70570	InChI=1S/C23H29N3O2S.2C4H4O4/c1-2-21(28)18-7-8-23-20(17-18)26(19-5-3-4-6-22(19)29-23)14-13-24-9-11-25(12-10-24)15-16-27;2*5-3(6)1-2-4(7)8/h3-8,17,27H,2,9-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-	C24H31N3O2S.(C4H4O4)2	[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CCC(=O)c1ccc2Sc3ccccc3N(CCN3CCN(CCO)CC3)c2c1				beilstein	5709373;	;kegg	D02644;	;formula	C24H31N3O2S.(C4H4O4)2;	;cas	2975-34-0;	;drugbank	DB01038;	;reaxys	15397689
chebi:2765				Antirrhinoside		362.330	UBAIOTDKPLIEDD-RNCITLLOSA-N	C[C@]12O[C@H]1[C@@H](O)[C@]1(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21	C15H22O10	InChI=1S/C15H22O10/c1-14-9-13(22-3-2-15(9,21)10(20)11(14)25-14)24-12-8(19)7(18)6(17)5(4-16)23-12/h2-3,5-13,16-21H,4H2,1H3/t5-,6-,7+,8-,9-,10-,11+,12+,13+,14-,15+/m1/s1	Antirrhinoside				cas	20770-65-4;	;kegg	C09768;	;knapsack	C00003071;	;formula	C15H22O10
chebi:105201				N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2,5-dimethyl-3-furancarboxamide		C16H15BrN2O2	347.207	InChI=1S/C16H15BrN2O2/c1-11-8-15(12(2)21-11)16(20)19-18-10-14(17)9-13-6-4-3-5-7-13/h3-10H,1-2H3,(H,19,20)	CC1=CC(=C(O1)C)C(=O)NN=CC(=CC2=CC=CC=C2)Br	SQJMGMJPOZKFGT-UHFFFAOYSA-N		chebi:36055		lincs	LSM-16564;	;formula	C16H15BrN2O2
chebi:77167				1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-)		1,2-di(9Z,12Z)-octadecadienoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate	PI5P 18:2(omega-6)/18:2(omega-6)(3-)	1,2-dilinoleoyl-phosphatidylinositol 5-phosphate(3-)	C45H77O16P2	(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonatooxy)cyclohexyl phosphate	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	936.03240	18:2(omega-6)/18:2(omega-6) PtdIns 5P(3-)	InChI=1S/C45H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h11-14,17-20,37,40-45,48-51H,3-10,15-16,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/p-3/b13-11-,14-12-,19-17-,20-18-/t37-,40-,41-,42-,43-,44+,45-/m1/s1	LJVKYBOCYGSTNZ-XDXVSMCASA-K	1,2-di(9Z,12Z)-octadecadienoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-)		chebi:57795		formula	C45H77O16P2
chebi:86002				5-(3-carboxy-3-oxoprop-1-en-1-yl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylate		5-(3-Carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylate	OC(=O)C(=O)\\C=C\\c1c(O)cc([nH]c1=O)C([O-])=O	5-(3'-Carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinate	C10H6NO7	5-[(1E)-3-carboxy-3-oxoprop-1-en-1-yl]-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylate	ATWKTZAAIUROID-OWOJBTEDSA-M	252.15770	InChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/p-1/b2-1+		chebi:35903		kegg	C05641;	;formula	C10H6NO7
chebi:77378				beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo		2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->5)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-L-erythro-hex-2-ulopyranosonic acid	OYZIYLAESFVNBZ-ILIXBLGPSA-N	C50H84N2O40	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O)CC(O)(O[C@@H]4[C@H](O)CO)C(O)=O)[C@@H](O)[C@H]3O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)CO)[C@H](O)[C@H]2O)[C@@H]1O	InChI=1S/C50H84N2O40/c1-11(60)51-21-26(69)23(66)17(7-56)80-43(21)88-39-25(68)19(9-58)82-46(32(39)75)87-38-20(10-59)83-45(31(74)30(38)73)91-42-36(15(64)5-54)86-47(85-35-13(62)3-50(79,49(77)78)92-37(35)16(65)6-55)33(76)40(42)89-48-41(29(72)28(71)34(84-48)14(63)4-53)90-44-22(52-12(2)61)27(70)24(67)18(8-57)81-44/h13-48,53-59,62-76,79H,3-10H2,1-2H3,(H,51,60)(H,52,61)(H,77,78)/t13-,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42-,43+,44-,45+,46+,47+,48-,50?/m1/s1	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-D-manno-oct-2-ulopyranosonic acid	beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->4)-[alpha-D-GlcNAc-(1->2)-L-alpha-D-Hep-(1->3)]-L-alpha-D-Hep-(1->5)-Kdo	N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->4)]-L-glycero-alpha-D-manno-heptosyl-(1->5)-3-deoxy-D-manno-oct-2-ulosonic acid	1353.19140				pmid	24013955;	;formula	C50H84N2O40
chebi:74651				2-methylthio-N(6)-L-threonylcarbamoyladenine 5'-monophosphate		CSc1nc(NC(=O)N[C@@H]([C@@H](C)O)C(O)=O)c2ncn([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1	C16H23N6O11PS	538.42600	InChI=1S/C16H23N6O11PS/c1-5(23)7(14(26)27)18-15(28)19-11-8-12(21-16(20-11)35-2)22(4-17-8)13-10(25)9(24)6(33-13)3-32-34(29,30)31/h4-7,9-10,13,23-25H,3H2,1-2H3,(H,26,27)(H2,29,30,31)(H2,18,19,20,21,28)/t5-,6-,7+,9-,10-,13-/m1/s1	CVAJCPGRFVTHBT-DWVDDHQFSA-N		chebi:35683		formula	C16H23N6O11PS
chebi:9906				Ursiniolide A		C22H28O7	Ursiniolide A	InChI=1S/C22H28O7/c1-11-7-8-16(26-15(5)23)12(2)10-18-19(13(3)20(24)27-18)17(9-11)28-21(25)22(6)14(4)29-22/h7,10,14,16-19H,3,8-9H2,1-2,4-6H3/b11-7+,12-10+/t14-,16+,17-,18+,19-,22-/m1/s1	XBYFQUZGOAYUQG-RNDOSCADSA-N	404.454	C[C@H]1O[C@@]1(C)C(=O)O[C@@H]1C\\C(C)=C\\C[C@H](OC(C)=O)\\C(C)=C\\[C@@H]2OC(=O)C(=C)[C@H]12		chebi:73011		cas	52677-96-0;	;kegg	C09572;	;knapsack	C00003382;	;formula	C22H28O7
chebi:74306				(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA(4-)		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	all-cis-(omega-3)-hexacosahexaenoyl-CoA(4-)	C26:6(omega-3)-CoA(4-)	(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-coenzyme A(4-)	(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA	GDFIQBSSDWNLSB-YIHFRTTKSA-J	InChI=1S/C47H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,34-36,40-42,46,57-58H,4,7,10,13,16,19,22-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	C47H70N7O17P3S	1130.08200		chebi:77330	chebi:84947		formula	C47H70N7O17P3S
chebi:105318				5-cyano-2-(methoxymethyl)-6-sulfanylidene-1H-pyridine-3-carboxylic acid methyl ester		238.264	C10H10N2O3S	COCC1=C(C=C(C(=S)N1)C#N)C(=O)OC	InChI=1S/C10H10N2O3S/c1-14-5-8-7(10(13)15-2)3-6(4-11)9(16)12-8/h3H,5H2,1-2H3,(H,12,16)	SYPFPQUWMZYAMG-UHFFFAOYSA-N		chebi:33859		lincs	LSM-16681;	;formula	C10H10N2O3S
chebi:36427				6H-perimidine		NDDROGCLHGDYSN-UHFFFAOYSA-N	6H-perimidine	C1C=Cc2ncnc3cccc1c23	InChI=1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-3,5-7H,4H2	C11H8N2	168.19470		chebi:36430		formula	C11H8N2
chebi:103949				3-[cyclopropylmethyl(propyl)amino]-N-(3,5-dimethoxyphenyl)propanamide		CCCN(CCC(=O)NC1=CC(=CC(=C1)OC)OC)CC2CC2	LKCKBYJFXFKLGE-UHFFFAOYSA-N	C18H28N2O3	InChI=1S/C18H28N2O3/c1-4-8-20(13-14-5-6-14)9-7-18(21)19-15-10-16(22-2)12-17(11-15)23-3/h10-12,14H,4-9,13H2,1-3H3,(H,19,21)	320.427				lincs	LSM-15302;	;formula	C18H28N2O3
chebi:32747				D-selenocysteinate(1-)		hydrogen D-selenocysteinate	N[C@H](C[SeH])C([O-])=O	167.04528	C3H6NO2Se	D-selenocysteine monoanion	ZKZBPNGNEQAJSX-UWTATZPHSA-M	InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m1/s1	(2S)-2-amino-3-selanylpropanoate	D-selenocysteinate(1-)		chebi:32752		formula	C3H6NO2Se
chebi:85835				CDP-1,2-diarachidonoyl-sn-glycerol		C52H81N3O15P2	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	1050.15820	1,2-di-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-cytidine-5'-diphosphate	LTDVFLAQFCZSPM-VWUSBWSOSA-N	5'-O-[({[(2R)-2,3-bis{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]cytidine	InChI=1S/C52H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47(56)65-41-44(68-48(57)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-66-71(61,62)70-72(63,64)67-43-45-49(58)50(59)51(69-45)55-40-39-46(53)54-52(55)60/h11-14,17-20,23-26,29-32,39-40,44-45,49-51,58-59H,3-10,15-16,21-22,27-28,33-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t44-,45-,49-,50-,51-/m1/s1		chebi:15843	chebi:17962		formula	C52H81N3O15P2
chebi:32181				tamibarotene		4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid	351.43884	Am 80	Tamibaro	InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)	MUTNCGKQJGXKEM-UHFFFAOYSA-N	C22H25NO3	Tamibarotene	Am-80	CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12	Amnoid	retinobenzoic acid		chebi:35735		wikipedia	Tamibarotene;	;beilstein	3564473;	;lincs	LSM-5493;	;kegg	C12864	D01418;	;hmdb	HMDB15605;	;formula	C22H25NO3;	;cas	94497-51-5;	;drugbank	DB04942;	;reaxys	3564473;	;pmid	25448496	23404745	19182380	16531727	19389933	19514122	17925887	22014829	22863914;	;pdbechem	A80
chebi:38626				pyridaben		pyridaben	364.93338	C19H25ClN2OS	Sanmite	DWFZBUWUXWZWKD-UHFFFAOYSA-N	InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3	CC(C)(C)c1ccc(CSc2cnn(c(=O)c2Cl)C(C)(C)C)cc1	4-chloro-2-(1,1-dimethylethyl)-5-(((4-(1,1-dimethylethyl)phenyl)methyl)thio)-3(2H)-pyridazinone	2-tert-butyl-5-[(4-tert-butylbenzyl)thio]-4-chloropyridazin-3(2H)-one				cas	96489-71-3;	;beilstein	7933972;	;kegg	C18614;	;formula	C19H25ClN2OS
chebi:66802				obochalcolactone		C34H30O7	(6R)-6-({(1S,9R,11S)-3,5-dihydroxy-6-[(2E)-3-phenyl-2-propenoyl]-9-[(E)-2-phenylvinyl]-8,10-dioxatricyclo[7.3.1.0[2,7]]trideca-2,4,6-trien-11-yl}methyl)-5,6-dihydro-2H-pyran-2-one	[H][C@@]1(CC=CC(=O)O1)C[C@@H]1C[C@@]2([H])C[C@@](O1)(Oc1c(C(=O)\\C=C\\c3ccccc3)c(O)cc(O)c21)\\C=C\\c1ccccc1	550.59780	InChI=1S/C34H30O7/c35-27(15-14-22-8-3-1-4-9-22)32-29(37)20-28(36)31-24-18-26(19-25-12-7-13-30(38)39-25)40-34(21-24,41-33(31)32)17-16-23-10-5-2-6-11-23/h1-11,13-17,20,24-26,36-37H,12,18-19,21H2/b15-14+,17-16+/t24-,25+,26-,34-/m0/s1	(6R)-6-({(2R,4S,6S)-7,9-dihydroxy-2-[(E)-2-phenylethenyl]-10-[(2E)-3-phenylprop-2-enoyl]-5,6-dihydro-4H-2,6-methano-1,3-benzodioxocin-4-yl}methyl)-5,6-dihydro-2H-pyran-2-one	PRJFEGMPMYRWIX-MXIXYQCPSA-N		chebi:37407	chebi:18946	chebi:23086		reaxys	10744655;	;formula	C34H30O7;	;pmid	15165150
chebi:101755				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[oxo(2-pyrazinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide		458.484	AVCDQRNGDYLZTC-IZZBFERCSA-N	InChI=1S/C23H27FN4O5/c24-16-3-1-15(2-4-16)10-27-22(30)9-18-5-6-20-21(33-18)14-32-13-17(29)12-28(20)23(31)19-11-25-7-8-26-19/h1-4,7-8,11,17-18,20-21,29H,5-6,9-10,12-14H2,(H,27,30)/t17-,18+,20-,21+/m0/s1	C23H27FN4O5	C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=NC=CN=C3)O)O[C@H]1CC(=O)NCC4=CC=C(C=C4)F		chebi:37622		lincs	LSM-13117;	;formula	C23H27FN4O5
chebi:68293				nagilactone F		316.39150	[H][C@@]12OC(=O)[C@@]3(C)CCC[C@](C)(C4=CC(=O)O[C@H](C(C)C)C4=C1)[C@@]23[H]	InChI=1S/C19H24O4/c1-10(2)15-11-8-13-16-18(3,12(11)9-14(20)23-15)6-5-7-19(16,4)17(21)22-13/h8-10,13,15-16H,5-7H2,1-4H3/t13-,15-,16-,18-,19+/m1/s1	C19H24O4	(3aS,5aR,7R,10bS,10cR)-3a,10b-dimethyl-7-(propan-2-yl)-1,2,3,3a,5a,7,10b,10c-octahydro-4H,9H-[2]benzofuro[7,1-fg]isochromene-4,9-dione	DYJDPNXKUMPXEJ-DZLVSBGCSA-N		chebi:37581	chebi:18946	chebi:49193		cas	36912-00-2;	;reaxys	1399292;	;formula	C19H24O4;	;pmid	21306129	19778011
chebi:17100		chebi:21231	chebi:13075	chebi:6180		L-arabinono-1,4-lactone		L-Arabinonic acid, gamma-lactone	L-arabino-1,4-Lactone	OC[C@@H]1OC(=O)[C@H](O)[C@H]1O	148.11402	L-arabinono-1,4-lactone	C5H8O5	L-Arabinono-1,4-lactone	L-Arabino-1,4-lactone	L-arabinonic acid gamma-lactone	L-Arabonolactone	InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m0/s1	(3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one	CUOKHACJLGPRHD-YVZJFKFKSA-N		chebi:37422		cas	51532-86-6;	;beilstein	82060;	;kegg	C01114;	;formula	C5H8O5
chebi:127570				1-cyclohexyl-3-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		586.807	OYTWRKZESVKYOW-FXIKWKPTSA-N	C33H54N4O5	InChI=1S/C33H54N4O5/c1-23-19-37(24(2)22-38)32(39)29-18-28(35-33(40)34-27-11-6-5-7-12-27)15-16-30(29)42-25(3)10-8-9-17-41-31(23)21-36(4)20-26-13-14-26/h15-16,18,23-27,31,38H,5-14,17,19-22H2,1-4H3,(H2,34,35,40)/t23-,24+,25-,31+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CC4		chebi:24995		lincs	LSM-39127;	;formula	C33H54N4O5
chebi:127611				LSM-39168		CN1C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC	CIRYYAWURCKBQH-DTBHQADXSA-N	InChI=1S/C29H35N3O5/c1-31-19-27-26(35-3)12-10-23(37-27)13-14-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23+,26+,27+/m1/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-39168;	;formula	C29H35N3O5
chebi:79196				3-linalylflaviolin		342.38570	C20H22O5	InChI=1S/C20H22O5/c1-5-20(4,8-6-7-11(2)3)16-18(24)15-13(17(23)19(16)25)9-12(21)10-14(15)22/h5,7,9-10,21-22,25H,1,6,8H2,2-4H3	YLXGIQYXMIHMOL-UHFFFAOYSA-N	CC(C)=CCCC(C)(C=C)C1=C(O)C(=O)c2cc(O)cc(O)c2C1=O	3-(3,7-dimethylocta-1,6-dien-3-yl)-2,5,7-trihydroxy-1,4-naphthoquinone		chebi:132157		metacyc	CPD-16656;	;formula	C20H22O5;	;pmid	17543953
chebi:132339				triptohypol D		(3beta,11alpha)-11-ethoxyurs-12-en-3-ol	3beta-hydroxy-11alpha-ethoxyurs-12-ene	O([C@H]1[C@]2([C@]([C@]3(C([C@]4([C@@](CC3)(CC[C@H]([C@@H]4C)C)C)[H])=C1)C)(CC[C@@]5([C@@]2(CC[C@H](O)C5(C)C)C)[H])C)[H])CC	470.771	LQLVWNVASQPJTG-VYOOLRBWSA-N	InChI=1S/C32H54O2/c1-10-34-23-19-22-26-21(3)20(2)11-14-29(26,6)17-18-31(22,8)32(9)16-12-24-28(4,5)25(33)13-15-30(24,7)27(23)32/h19-21,23-27,33H,10-18H2,1-9H3/t20-,21+,23-,24+,25+,26+,27-,29-,30+,31-,32-/m1/s1	C32H54O2		chebi:35681	chebi:25698		reaxys	8525025;	;formula	C32H54O2;	;pmid	10746886
chebi:94647				1H-indole-3-carboxylic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester		284.354	InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13?	ZNRGQMMCGHDTEI-FUNVUKJBSA-N	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=CC=CC=C43	C17H20N2O2		chebi:46867		lincs	LSM-5617;	;formula	C17H20N2O2
chebi:122210				LSM-33653		InChI=1S/C33H41N3O4/c1-23-18-36(24(2)21-37)33(38)29-12-8-7-11-28(29)27-10-6-5-9-26(27)22-40-32(23)20-34(3)19-25-13-14-30-31(17-25)39-16-15-35(30)4/h5-14,17,23-24,32,37H,15-16,18-22H2,1-4H3/t23-,24+,32-/m1/s1	C33H41N3O4	LYDBHCHWWOEKQE-MKVNITDJSA-N	543.698	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC5=C(C=C4)N(CCO5)C)[C@@H](C)CO				lincs	LSM-33653;	;formula	C33H41N3O4
chebi:121587				6-ethyl-5-methyl-2-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one		InChI=1S/C13H13N3OS/c1-3-9-8(2)14-12-7-10(11-5-4-6-18-11)15-16(12)13(9)17/h4-7,15H,3H2,1-2H3	FDEQFHOLYLRQEW-UHFFFAOYSA-N	CCC1=C(N=C2C=C(NN2C1=O)C3=CC=CS3)C	C13H13N3OS	259.328				lincs	LSM-33030;	;formula	C13H13N3OS
chebi:112253				N-decyl-N'-(2-pyridinyl)oxamide		CCCCCCCCCCNC(=O)C(=O)NC1=CC=CC=N1	C17H27N3O2	305.416	InChI=1S/C17H27N3O2/c1-2-3-4-5-6-7-8-10-14-19-16(21)17(22)20-15-12-9-11-13-18-15/h9,11-13H,2-8,10,14H2,1H3,(H,19,21)(H,18,20,22)	FIXUWYIAHRZSKG-UHFFFAOYSA-N		chebi:22475		lincs	LSM-23665;	;formula	C17H27N3O2
chebi:115847				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=N3)C)OC)C	InChI=1S/C26H34N4O5/c1-6-24(31)28-19-10-11-20-22(13-19)35-16-18(3)30(26(33)21-9-7-8-12-27-21)14-17(2)23(34-5)15-29(4)25(20)32/h7-13,17-18,23H,6,14-16H2,1-5H3,(H,28,31)/t17-,18+,23+/m0/s1	HPGQIGUDQFUDBC-YZZKKUAISA-N	482.573	C26H34N4O5		chebi:24995		lincs	LSM-27304;	;formula	C26H34N4O5
chebi:132692				phosphatidylinositol 40:3(1-)		phosphatidylinositol 40:3	387.211	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(=O)*)OC(=O)*)(=O)[O-])O	C49H88O13P	Phosphatidylinositol(40:3)	PI 40:3	PI(40:3)		chebi:57880		formula	C49H88O13P
chebi:71624				methanetelluronate(1-)		C[Te]([O-])(=O)=O	methanetellurite	DPPANEFZFQYGIG-UHFFFAOYSA-M	190.63000	CH3O3Te	methylated tellurite	methanetelluronate	InChI=1S/CH4O3Te/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1				metacyc	CPD0-2381;	;formula	CH3O3Te
chebi:30453				telluride(2-)		[Te--]	telluride	InChI=1S/Te/q-2	Te	127.60000	XSOKHXFFCGXDJZ-UHFFFAOYSA-N	tellanediide	Te(2-)	telluride(2-)		chebi:60271		gmelin	6498;	;formula	Te
chebi:100039				2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[[(3-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide		COC1=CC=CC(=C1)NC(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	C28H29N3O5	HIZAXMBYTZOIAT-JIMJEQGWSA-N	InChI=1S/C28H29N3O5/c1-35-23-9-5-8-22(16-23)30-28(34)31-25-15-14-24(36-26(25)18-32)17-27(33)29-21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-16,24-26,32H,17-18H2,1H3,(H,29,33)(H2,30,31,34)/t24-,25+,26+/m0/s1	487.548				lincs	LSM-11418;	;formula	C28H29N3O5
chebi:106065				N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]cyclohexanecarboxamide		InChI=1S/C18H19N5O/c24-18(14-4-2-1-3-5-14)20-15-8-6-13(7-9-15)16-10-11-17-21-19-12-23(17)22-16/h6-12,14H,1-5H2,(H,20,24)	PTJNIYFHKKUYIF-UHFFFAOYSA-N	C1CCC(CC1)C(=O)NC2=CC=C(C=C2)C3=NN4C=NN=C4C=C3	C18H19N5O	321.377				lincs	LSM-17426;	;formula	C18H19N5O
chebi:93068				[1-[3-(4-fluorophenoxy)propyl]-4-piperidinyl]-diphenylmethanol		GAABOABJYSKCPL-UHFFFAOYSA-N	C27H30FNO2	419.532	C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)CCCOC4=CC=C(C=C4)F	InChI=1S/C27H30FNO2/c28-25-12-14-26(15-13-25)31-21-7-18-29-19-16-24(17-20-29)27(30,22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-15,24,30H,7,16-21H2				lincs	LSM-3359;	;formula	C27H30FNO2
chebi:85033				cobalt(1+)		cobalt (1+) ion	58.93265	[Co+]	Co1+	Cobalt moncation	Co(+)	Co	BFVNPAKTAJENJQ-UHFFFAOYSA-N	InChI=1S/Co/q+1	cobalt(I) ion		chebi:23336		cas	16610-75-6;	;reaxys	4122976;	;formula	Co
chebi:79441				Nirvanol		C11H12N2O2	204.22520	CCC1(NC(=O)NC1=O)c1ccccc1	InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15)	UDTWZFJEMMUFLC-UHFFFAOYSA-N				cas	631-07-2;	;kegg	C14916;	;formula	C11H12N2O2
chebi:40637				(S,S)-(furan-2,4-diyldibenzene-4,1-diyl)bis[N-(1-methylethyl)methanediamine]		392.53724	[H]N([H])[C@@]([H])(N([H])C([H])(C([H])([H])[H])C([H])([H])[H])c1c([H])c([H])c(c([H])c1[H])-c1oc([H])c(c1[H])-c1c([H])c([H])c(c([H])c1[H])[C@@]([H])(N([H])[H])N([H])C([H])(C([H])([H])[H])C([H])([H])[H]	ORNNYBSMFUUDJI-ZEQRLZLVSA-N	(S,S)-(furan-2,4-diyldibenzene-4,1-diyl)bis[N-(1-methylethyl)methanediamine]	C24H32N4O	InChI=1S/C24H32N4O/c1-15(2)27-23(25)19-9-5-17(6-10-19)21-13-22(29-14-21)18-7-11-20(12-8-18)24(26)28-16(3)4/h5-16,23-24,27-28H,25-26H2,1-4H3/t23-,24-/m0/s1	2,4-BIS{[4-(N-ISOPROPYL)DIAMINOMETHYL]PHENYL}FURAN				pdbechem	AF4;	;formula	C24H32N4O
chebi:96924				3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		InChI=1S/C25H36N6O6/c1-17-12-31(18(2)15-32)24(33)5-4-8-30-13-20(27-28-30)16-37-23(17)14-29(3)25(34)26-19-6-7-21-22(11-19)36-10-9-35-21/h6-7,11,13,17-18,23,32H,4-5,8-10,12,14-16H2,1-3H3,(H,26,34)/t17-,18-,23+/m0/s1	C25H36N6O6	BKRQCUCZQROLSQ-IUKKYPGJSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)N=N2)[C@@H](C)CO	516.591		chebi:24995		lincs	LSM-8303;	;formula	C25H36N6O6
chebi:8481				Propantheline		C23H30NO3	InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1	368.490	CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc12)C(C)C	VVWYOYDLCMFIEM-UHFFFAOYSA-N	Propantheline				cas	298-50-0;	;lincs	LSM-5959;	;kegg	C07506;	;formula	C23H30NO3
chebi:74983				alpha-L-Rhap-(1->3)-beta-D-Glcp		C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	alpha-L-Rha-(1->3)-beta-D-Glc	C12H22O10	326.29710	HLLZGYFHHYGOLN-UYXQSHNKSA-N	alpha-L-rhamnosyl-(1->3)-beta-D-glucose	InChI=1S/C12H22O10/c1-3-5(14)7(16)8(17)12(20-3)22-10-6(15)4(2-13)21-11(19)9(10)18/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8+,9+,10-,11+,12-/m0/s1	3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranose	6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranose	3-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranose				pmid	27091615	23795894	23836132;	;formula	C12H22O10
chebi:131534				N-henicosanoyl-14-methylhexadecasphingosine		InChI=1S/C38H75NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-38(42)39-36(34-40)37(41)32-29-26-23-21-20-22-25-28-31-35(3)5-2/h29,32,35-37,40-41H,4-28,30-31,33-34H2,1-3H3,(H,39,42)/b32-29+/t35?,36-,37+/m0/s1	Cer (d17:1;3/21:0)	C(CCCCCC(CC)C)CC\\C=C\\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCC)=O)CO	594.008	C38H75NO3	Cer 38:1;3	BAAWUSZMJHOHIC-GKJWFTAISA-N	N-[(2S,3R,4E)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]henicosanamide	N-henicosanoyl-14-methylhexadecasphing-4-enine		chebi:17761		pmid	23894595;	;formula	C38H75NO3
chebi:79608				1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid		273.28390	DUZPHOXXWYWLFE-UHFFFAOYSA-N	C15H15NO4	COc1cccc(CCn2cc(ccc2=O)C(O)=O)c1	InChI=1S/C15H15NO4/c1-20-13-4-2-3-11(9-13)7-8-16-10-12(15(18)19)5-6-14(16)17/h2-6,9-10H,7-8H2,1H3,(H,18,19)		chebi:33859		kegg	C15089;	;formula	C15H15NO4
chebi:17838		chebi:12852		(3S)-3-hydroxy-L-aspartate(2-)		threo-3-hydroxy-L-aspartate	(2S,3S)-2-amino-3-hydroxybutanedioate	147.08624	InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-2/t1-,2-/m0/s1	YYLQUHNPNCGKJQ-LWMBPPNESA-L	(3S)-3-hydroxy-L-aspartate	C4H5NO5	N[C@@H]([C@H](O)C([O-])=O)C([O-])=O		chebi:61336		formula	C4H5NO5
chebi:92371				N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-thiophenesulfonamide		C1=CSC(=C1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O	InChI=1S/C13H9F6NO3S2/c14-12(15,16)11(21,13(17,18)19)8-3-5-9(6-4-8)20-25(22,23)10-2-1-7-24-10/h1-7,20-21H	C13H9F6NO3S2	405.339	LZWUNZRMANFRAO-UHFFFAOYSA-N		chebi:35358		lincs	LSM-2456;	;formula	C13H9F6NO3S2
chebi:86088				1,2-di-O-pentadecanoyl-sn-glycero-3-phosphocholine		LJARBVLDSOWRJT-PSXMRANNSA-N	(2R)-2,3-bis(pentadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC	GPCho(30:0)	GPCho(15:0/15:0)	Phosphatidylcholine(15:0/15:0)	705.98570	PC(15:0/15:0)	C38H76NO8P	InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/t36-/m1/s1		chebi:65303		hmdb	HMDB07934;	;formula	C38H76NO8P;	;lipid_maps_instance	LMGP01010530
chebi:130654				(6S,7S,8S)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C23H22N4O3	InChI=1S/C23H22N4O3/c28-14-20-22(17-7-5-16(6-8-17)4-3-15-1-2-15)19-12-26(13-21(29)27(19)20)23(30)18-11-24-9-10-25-18/h5-11,15,19-20,22,28H,1-2,12-14H2/t19-,20-,22+/m1/s1	VCUIMTGMOAETOU-SJBKTWHCSA-N	C1CC1C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=NC=CN=C5	402.447				lincs	LSM-42203;	;formula	C23H22N4O3
chebi:73424				Asn-His		FFMIYIMKQIMDPK-BQBZGAKWSA-N	NH	C10H15N5O4	269.25720	N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O	N-H	L-Asn-L-His	L-asparaginyl-L-histidine	InChI=1S/C10H15N5O4/c11-6(2-8(12)16)9(17)15-7(10(18)19)1-5-3-13-4-14-5/h3-4,6-7H,1-2,11H2,(H2,12,16)(H,13,14)(H,15,17)(H,18,19)/t6-,7-/m0/s1		chebi:46761		hmdb	HMDB28733;	;formula	C10H15N5O4
chebi:105047				5-(1-acetyl-5-phenyl-3-pyrazolidinylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione		InChI=1S/C17H18N4O4/c1-10(22)21-13(11-7-5-4-6-8-11)9-12(18-21)14-15(23)19(2)17(25)20(3)16(14)24/h4-8,13,18H,9H2,1-3H3	C17H18N4O4	CC(=O)N1C(CC(=C2C(=O)N(C(=O)N(C2=O)C)C)N1)C3=CC=CC=C3	HPCIYRPJQBJFFL-UHFFFAOYSA-N	342.350				lincs	LSM-16410;	;formula	C17H18N4O4
chebi:93408				4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-5-dithiazolimine		InChI=1S/C10H8Cl2N2O2S2/c1-15-7-4-6(8(16-2)3-5(7)11)13-10-9(12)14-18-17-10/h3-4H,1-2H3	323.221	COC1=CC(=C(C=C1N=C2C(=NSS2)Cl)OC)Cl	C10H8Cl2N2O2S2	VOQMETKMNGYFQC-UHFFFAOYSA-N		chebi:51681		lincs	LSM-3798;	;formula	C10H8Cl2N2O2S2
chebi:94804				carbamic acid (1-methyl-5-nitro-2-imidazolyl)methyl ester		C6H8N4O4	PQFRTXSWDXZRRS-UHFFFAOYSA-N	CN1C(=CN=C1COC(=O)N)[N+](=O)[O-]	200.152	InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11)				lincs	LSM-5987;	;formula	C6H8N4O4
chebi:111804				(2R,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		KBWKSVZPOQKHGN-AFKLWXAFSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H](C)CO	C31H39N3O4	517.660	InChI=1S/C31H39N3O4/c1-22-18-34(23(2)21-35)31(36)27-12-9-13-28(32(3)4)30(27)38-29(22)20-33(5)19-24-14-16-26(17-15-24)37-25-10-7-6-8-11-25/h6-17,22-23,29,35H,18-21H2,1-5H3/t22-,23+,29+/m1/s1		chebi:35618		lincs	LSM-23217;	;formula	C31H39N3O4
chebi:89294				PC(20:3(8Z,11Z,14Z)/22:1(13Z))		866.243	Lecithin	PC(20:3/22:1)	PC aa C42:4	1-Homo-gamma-linolenoyl-2-erucoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(20:3w6/22:1w9)	InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,28,30,48H,6-14,16,18-19,24-27,29,31-47H2,1-5H3/b17-15-,22-20-,23-21-,30-28-/t48-/m1/s1	Phosphatidylcholine(42:4)	GPCho(42:4)	C50H92NO8P	(2-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	HILDKBKUEBHUIK-LEGLZOIHSA-N	Phosphatidylcholine(20:3/22:1)	PC(20:3w6/22:1w9)	Phosphatidylcholine(20:3n6/22:1n9)	PC(42:4)	GPCho(20:3n6/22:1n9)	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	1-Homo-g-linolenoyl-2-erucoyl-sn-glycero-3-phosphocholine	PC(20:3n6/22:1n9)	GPCho(20:3w6/22:1w9)	GPCho(20:3/22:1)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08414;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H92NO8P;	;pmid	24023812
chebi:110251				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]methanesulfonamide		InChI=1S/C19H26N2O7S/c1-29(24,25)20-12-2-3-16-14(8-12)15-9-13(27-17(11-22)19(15)28-16)10-18(23)21-4-6-26-7-5-21/h2-3,8,13,15,17,19-20,22H,4-7,9-11H2,1H3/t13-,15+,17+,19-/m1/s1	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)N4CCOCC4	C19H26N2O7S	DXACVWBRXAONJE-FDZBUTDGSA-N	426.486		chebi:35358		lincs	LSM-21700;	;formula	C19H26N2O7S
chebi:106476				1-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		462.583	CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)OC[C@H]1C)C)OC)C	RPMIXOPEMBQBTD-CBGDNZLLSA-N	InChI=1S/C24H38N4O5/c1-8-22(29)28-12-16(4)21(32-7)13-27(6)23(30)19-11-18(26-24(31)25-15(2)3)9-10-20(19)33-14-17(28)5/h9-11,15-17,21H,8,12-14H2,1-7H3,(H2,25,26,31)/t16-,17-,21-/m1/s1	C24H38N4O5		chebi:24995		lincs	LSM-17835;	;formula	C24H38N4O5
chebi:117120				3-(4-chloro-1,5-dimethyl-3-pyrazolyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione		C13H11ClFN5S	CC1=C(C(=NN1C)C2=NNC(=S)N2C3=CC=C(C=C3)F)Cl	323.778	MNPQISXNUBUTRX-UHFFFAOYSA-N	InChI=1S/C13H11ClFN5S/c1-7-10(14)11(18-19(7)2)12-16-17-13(21)20(12)9-5-3-8(15)4-6-9/h3-6H,1-2H3,(H,17,21)				lincs	LSM-28567;	;formula	C13H11ClFN5S
chebi:113722				1-[[(2R,3S)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	InChI=1S/C31H40F3N5O5/c1-19-16-39(20(2)18-40)28(41)24-10-7-11-25(37-29(42)35-22-8-5-4-6-9-22)27(24)44-26(19)17-38(3)30(43)36-23-14-12-21(13-15-23)31(32,33)34/h7,10-15,19-20,22,26,40H,4-6,8-9,16-18H2,1-3H3,(H,36,43)(H2,35,37,42)/t19-,20+,26-/m0/s1	619.676	DYMIOMKCTZAAFH-UNVFRBQDSA-N	C31H40F3N5O5				lincs	LSM-25154;	;formula	C31H40F3N5O5
chebi:95323				2-chloropyrazine		GELVZYOEQVJIRR-UHFFFAOYSA-N	C1=CN=C(C=N1)Cl	InChI=1S/C4H3ClN2/c5-4-3-6-1-2-7-4/h1-3H	C4H3ClN2	114.533				lincs	LSM-6679;	;formula	C4H3ClN2
chebi:120383				3,5-dichloro-N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]ethyl]benzamide		InChI=1S/C23H27Cl2N3O5/c1-32-18-4-2-17(3-5-18)27-23(31)28-20-7-6-19(33-21(20)13-29)8-9-26-22(30)14-10-15(24)12-16(25)11-14/h2-5,10-12,19-21,29H,6-9,13H2,1H3,(H,26,30)(H2,27,28,31)/t19-,20+,21-/m1/s1	C23H27Cl2N3O5	496.384	COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)C3=CC(=CC(=C3)Cl)Cl	YKQIDJUJSSSEIT-QHAWAJNXSA-N				lincs	LSM-31826;	;formula	C23H27Cl2N3O5
chebi:5920				Ineketone		Ineketone	C20H30O3	InChI=1S/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1	BWRPYSJNBVBIRP-FLFBIERCSA-N	318.451	CC1(C)CCC[C@@H]2[C@]1(O)CC(=O)C1=C[C@@](C)(C[C@H](O)[C@@]21C)C=C				cas	62574-18-9;	;kegg	C09110;	;knapsack	C00003437;	;formula	C20H30O3
chebi:59232				PCM 2476 oligosaccharide		InChI=1S/C72H119NO63/c73-21-25(89)51(128-66-38(102)28(92)24(88)20(122-66)10-118-62-35(99)26(90)22(86)17(5-77)119-62)19(7-79)121-61(21)130-53-42(106)56(133-68-40(104)29(93)32(96)45(124-68)12(81)2-74)70(135-58(53)60(111)112)129-52-41(105)47(16(85)9-116-63-36(100)31(95)34(98)55(132-63)59(109)110)123-64(43(52)107)117-8-15(84)46-33(97)30(94)39(103)67(125-46)131-54-44(108)69(126-48-11(80)1-72(115,71(113)114)136-50(48)14(83)4-76)127-49(13(82)3-75)57(54)134-65-37(101)27(91)23(87)18(6-78)120-65/h11-58,61-70,74-108,115H,1-10,73H2,(H,109,110)(H,111,112)(H,113,114)/t11-,12-,13+,14-,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42+,43+,44+,45-,46-,47-,48+,49-,50-,51-,52+,53-,54-,55+,56-,57-,58+,61-,62+,63-,64+,65+,66-,67-,68-,69+,70-,72-/m1/s1	2006.68420	alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-GlcpN-(1->4)-[D-glycero-alpha-D-manno-Hepp-(1->2)]-alpha-D-GalpA-(1->3)-[beta-D-GalpA-(1->7)-L-glycero-alpha-D-manno-Hepp-(1->7)]-L-glycero-alpha-D-manno-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-glycero-alpha-D-manno-Hepp-(1->5)-Kdo	GDMSQBJBTLPLHL-XLWDNPENSA-N	beta-D-galactopyranuronosyl-(1->7)-[alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-[D-glycero-alpha-D-manno-heptopyranosyl-(1->2)]-beta-D-galactopyranuronosyl-(1->3)]-D-glycero-alpha-D-manno-heptopyranosyl-(1->7)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-altro-oct-2-ulopyranosonic acid	Glcalpha1-6Glcalpha1-4GlcNalpha1-4(Hepalpha1-2)GalAbeta1-3(GalAbeta1-7Hepalpha1-7)Hepalpha1-3(Glcbeta1-4)Hepalpha1-5Kdo	[H][C@@]1(O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N)[C@H](O[C@H]2O[C@@H]2[C@H](O)[C@@H](OC[C@H](O)[C@@]3([H])O[C@H](O[C@@H]4[C@H](O)[C@@H](O[C@H]5[C@H](O)C[C@@](O)(O[C@]5([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO	C72H119NO63	alpha-D-Glc-(1->6)-alpha-D-Glc-(1->4)-alpha-D-GlcN-(1->4)-[D-glycero-alpha-D-manno-Hep-(1->2)]-alpha-D-GalA-(1->3)-[beta-D-GalA-(1->7)-L-glycero-alpha-D-manno-Hep-(1->7)]-L-glycero-alpha-D-manno-Hep-(1->3)-[beta-D-Glc-(1->4)]-L-glycero-alpha-D-manno-Hep-(1->5)-Kdo	beta-D-galacturonosyl-(1->7)-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl-(1->4)-alpha-D-glucosaminyl-(1->4)-[D-glycero-alpha-D-manno-heptosyl-(1->2)]-beta-D-galacturonosyl-(1->3)]-D-glycero-alpha-D-manno-heptosyl-(1->7)-L-glycero-alpha-D-manno-heptosyl-(1->3)-[beta-D-glucosyl-(1->4)]-L-glycero-alpha-D-manno-heptosyl-(1->5)-3-deoxy-alpha-D-altro-oct-2-ulosonic acid				pmid	19880424;	;formula	C72H119NO63
chebi:62713				Man-1-2-Ins-1-P-Cer(t20:0/2,3-OH-24:0)		CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC	NLPBXJCGJLSLBI-TVABIWGSSA-N	mannose-inositol-P-ceramide-D	MIPC-D	1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyicosyl hydrogen phosphate]	MIPC-4	C56H110NO19P	1132.44170	InChI=1S/C56H110NO19P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(60)45(62)55(70)57-40(44(61)41(59)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)39-73-77(71,72)76-54-51(68)49(66)48(65)50(67)53(54)75-56-52(69)47(64)46(63)43(38-58)74-56/h40-54,56,58-69H,3-39H2,1-2H3,(H,57,70)(H,71,72)/t40-,41?,42?,43+,44-,45?,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1	(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate		chebi:65000		formula	C56H110NO19P
chebi:105819				N-(4-bromo-2-methylphenyl)-3-(1,3-dioxo-2-pyrrolo[3,4-c]pyridinyl)propanamide		InChI=1S/C17H14BrN3O3/c1-10-8-11(18)2-3-14(10)20-15(22)5-7-21-16(23)12-4-6-19-9-13(12)17(21)24/h2-4,6,8-9H,5,7H2,1H3,(H,20,22)	C17H14BrN3O3	GUDHONOMDKCCHK-UHFFFAOYSA-N	388.216	CC1=C(C=CC(=C1)Br)NC(=O)CCN2C(=O)C3=C(C2=O)C=NC=C3				lincs	LSM-17180;	;formula	C17H14BrN3O3
chebi:87050				4alpha-methyl-5alpha-cholest-8-en-3-one		InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1	398.66420	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3	4alpha-methyl-5alpha-cholest-8-en-3-one	(4alpha,5alpha)-4-methylcholest-8-en-3-one	C28H46O	SDZUXFFGOQZLPK-SINUOACOSA-N		chebi:47788		hmdb	HMDB12174;	;metacyc	CPD-8614;	;formula	C28H46O;	;lipid_maps_instance	LMST01010236
chebi:100677				N-[(1S,3S,4aR,9aS)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C26H29ClN2O5	InChI=1S/C26H29ClN2O5/c27-17-5-3-16(4-6-17)13-28-24(31)12-19-11-21-20-10-18(29-25(32)9-15-1-2-15)7-8-22(20)34-26(21)23(14-30)33-19/h3-8,10,15,19,21,23,26,30H,1-2,9,11-14H2,(H,28,31)(H,29,32)/t19-,21+,23-,26-/m0/s1	LDGCPXKMKGRZSF-OXPRRSNCSA-N	484.973	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl				lincs	LSM-12051;	;formula	C26H29ClN2O5
chebi:111397				5-cyano-6-[4-(4-methoxyphenyl)-1-piperazinyl]-2-oxo-1H-pyridine-3-carboxylic acid ethyl ester		CCOC(=O)C1=CC(=C(NC1=O)N2CCN(CC2)C3=CC=C(C=C3)OC)C#N	382.414	C20H22N4O4	CLELQUUCWLPTPN-UHFFFAOYSA-N	InChI=1S/C20H22N4O4/c1-3-28-20(26)17-12-14(13-21)18(22-19(17)25)24-10-8-23(9-11-24)15-4-6-16(27-2)7-5-15/h4-7,12H,3,8-11H2,1-2H3,(H,22,25)				lincs	LSM-22853;	;formula	C20H22N4O4
chebi:24730				hydroxynitrile				chebi:18379		
chebi:85403				1-stearoyl-sn-glycero-3-phosphoserine		CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O	ZPDQFUYPBVXUKS-YADHBBJMSA-N	C24H48NO9P	PS(18:0/0:0)	1-stearoyl-sn-glycero-3-phospho-L-serine	1-octadecanoyl-sn-glycero-3-phospho-L-serine	O-{hydroxy[(2R)-2-hydroxy-3-(octadecanoyloxy)propoxy]phosphoryl}-L-serine	1-octadecanoyl-sn-glycero-3-phosphoserine	InChI=1S/C24H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h21-22,26H,2-20,25H2,1H3,(H,28,29)(H,30,31)/t21-,22+/m1/s1	525.61300		chebi:52603		hmdb	HMDB61698;	;reaxys	9241376;	;formula	C24H48NO9P;	;lipid_maps_instance	LMGP03050006
chebi:87173				(2R)-2-methyltetradecanoyl-CoA		991.91600	C36H64N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2R)-2-methyltetradecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	(2R)-2-methyltetradecanoyl-coenzyme A	InChI=1S/C36H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-24(2)35(48)64-19-18-38-26(44)16-17-39-33(47)30(46)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-29(59-61(49,50)51)28(45)34(58-25)43-23-42-27-31(37)40-22-41-32(27)43/h22-25,28-30,34,45-46H,5-21H2,1-4H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t24-,25-,28-,29-,30+,34-/m1/s1	CCCCCCCCCCCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	KJEFZXSIQKASDI-MOTPQXBDSA-N		chebi:33184	chebi:15450		pdbechem	MRR;	;formula	C36H64N7O17P3S
chebi:70922				N-tetracosadienoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C46H89N2O6P	15-methyl-N-tetracosadienoylhexadecasphing-4-enine-1-phosphocholine		chebi:70775		formula	C46H89N2O6P
chebi:31035				1,2-bis(4-hydroxyphenyl)propan-2-ol		244.28574	1,2-Bis(4-hydroxyphenyl)-2-propanol	InChI=1S/C15H16O3/c1-15(18,12-4-8-14(17)9-5-12)10-11-2-6-13(16)7-3-11/h2-9,16-18H,10H2,1H3	ODPHPWGPPAECAJ-UHFFFAOYSA-N	CC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1	4,4'-(2-hydroxypropane-1,2-diyl)diphenol	C15H16O3		chebi:35681		cas	154928-56-0;	;kegg	C13629;	;formula	C15H16O3
chebi:57338				isobutyryl-CoA(4-)		AEWHYWSPVRZHCT-NDZSKPAWSA-J	S-(2-methylpropanoyl)-coenzyme A(4-)	833.59200	C25H38N7O17P3S	2-methylpropionyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl]diphosphate}	CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	2-methylpropanoyl-CoA(4-)	2-methylpropanoyl-CoA	InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,17-,18-,19+,23-/m1/s1	isobutyryl-coenzyme A(4-)	isobutyryl-CoA tetraanion		chebi:58342		metacyc	ISOBUTYRYL-COA;	;formula	C25H38N7O17P3S
chebi:99840				LSM-11219		NRKUZRFIJSCRHL-SWYRRKHMSA-N	C30H37N5O5S	InChI=1S/C30H37N5O5S/c1-20-14-35(21(2)17-36)30(37)29-28(24-12-8-9-13-25(24)34(29)5)23-11-7-6-10-22(23)18-40-26(20)15-33(4)41(38,39)27-16-32(3)19-31-27/h6-13,16,19-21,26,36H,14-15,17-18H2,1-5H3/t20-,21+,26+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)C5=CC=CC=C5N2C)[C@@H](C)CO	579.713		chebi:46867		lincs	LSM-11219;	;formula	C30H37N5O5S
chebi:117057				6-[4-(2-methoxyanilino)-1H-quinazolin-2-ylidene]-1-cyclohexa-2,4-dienone		C21H17N3O2	InChI=1S/C21H17N3O2/c1-26-19-13-7-5-11-17(19)23-20-14-8-2-4-10-16(14)22-21(24-20)15-9-3-6-12-18(15)25/h2-13,22H,1H3,(H,23,24)	WKDBOWZYXQSDRU-UHFFFAOYSA-N	343.379	COC1=CC=CC=C1NC2=NC(=C3C=CC=CC3=O)NC4=CC=CC=C42				lincs	LSM-28504;	;formula	C21H17N3O2
chebi:92751				(1S,2R)-2-(octylamino)-1-[4-(propan-2-ylthio)phenyl]-1-propanol		C20H35NOS	CCCCCCCCN[C@H](C)[C@H](C1=CC=C(C=C1)SC(C)C)O	InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/t17-,20-/m1/s1	337.565	BFCDFTHTSVTWOG-YLJYHZDGSA-N				lincs	LSM-2946;	;formula	C20H35NOS
chebi:122414				2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-methoxy-1-oxoethyl)amino]-2-oxanyl]-N-[(2-methoxyphenyl)methyl]acetamide		COCC(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CC(=O)NCC2=CC=CC=C2OC	380.436	InChI=1S/C19H28N2O6/c1-25-12-19(24)21-15-8-7-14(27-17(15)11-22)9-18(23)20-10-13-5-3-4-6-16(13)26-2/h3-6,14-15,17,22H,7-12H2,1-2H3,(H,20,23)(H,21,24)/t14-,15+,17-/m1/s1	PZSXLCWRMIJETI-HLLBOEOZSA-N	C19H28N2O6				lincs	LSM-33857;	;formula	C19H28N2O6
chebi:65967				glionitrin A		CN1C(=O)[C@@]23Cc4ccc(cc4N2C(=O)[C@]1(CO)SS3)[N+]([O-])=O	353.37400	VRFJINVAZRAFHH-STQMWFEESA-N	C13H11N3O5S2	InChI=1S/C13H11N3O5S2/c1-14-10(18)12-5-7-2-3-8(16(20)21)4-9(7)15(12)11(19)13(14,6-17)23-22-12/h2-4,17H,5-6H2,1H3/t12-,13-/m0/s1	(3S,10aS)-3-(hydroxymethyl)-2-methyl-7-nitro-2,3-dihydro-10H-3,10a-epidithiopyrazino[1,2-a]indole-1,4-dione		chebi:35489		cas	1116153-15-1;	;reaxys	19154490;	;formula	C13H11N3O5S2;	;pmid	22947415	19159274
chebi:21501		chebi:7109		N-acetyl-D-amino acid		N-acetyl-D-amino acids	N-Acetyl-D-amino-acid	CC(=O)N[C@H]([*])C(O)=O	116.09530	C4H6NO3R		chebi:15778	chebi:22160	chebi:21575		kegg	C03135;	;formula	C4H6NO3R
chebi:19144				12-oxo-trans-10-dodecenoic acid		12-oxo-10t-12:1	12-oxo-10t-C12:1	12-oxo-(E)-10-dodecenoic acid	Delta(10)-ODA	12-oxo-10E-dodecenoic acid	(10E)-12-Oxododecenoic acid	12-Oxo-dodec-10t-ensaeure	(E)-12-oxododec-10-enoic acid	C12H20O3	[H]C(=O)\\C=C\\CCCCCCCCC(O)=O	traumatin	INMKWUNQKOWGEZ-VQHVLOKHSA-N	12-oxo-trans-dodec-10-enoic acid	(10E)-12-oxododec-10-enoic acid	12-oxo-dodec-10t-enoic acid	InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/b9-7+	212.28540		chebi:25413	chebi:59202	chebi:59554	chebi:59644		cas	65410-38-0;	;kegg	C16309;	;formula	C12H20O3;	;lipid_maps_instance	LMFA01060093;	;beilstein	1707657;	;pmid	16660762;	;reaxys	1707657
chebi:53074				diphenylcyclopropenone		DPCP	InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H	2,3-Diphenylcyclopropenone	O=c1c(-c2ccccc2)c1-c1ccccc1	2,3-diphenylcycloprop-2-en-1-one	Diphenylcyclopropenone	2,3-Diphenylcycloprop-2-en-1-one	C15H10O	HCIBTBXNLVOFER-UHFFFAOYSA-N	Diphencyprone	206.23930	DPC		chebi:53075		cas	886-38-4;	;lincs	LSM-5625;	;formula	C15H10O;	;gmelin	409391;	;beilstein	608049;	;pmid	24751728	24421563	24307611	24385090	15009707	24308833;	;reaxys	608049
chebi:85115				anthraquinone-2,6-disulfonic acid		9,10-Dioxoanthracene-2,6-disulphonic acid	OS(=O)(=O)c1ccc2C(=O)c3cc(ccc3C(=O)c2c1)S(O)(=O)=O	AQDS	InChI=1S/C14H8O8S2/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)10-4-2-8(6-12(10)13)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)	9,10-anthraquinone-2,6-disulfonic acid	368.33900	AI3-16303	C14H8O8S2	MSSUFHMGCXOVBZ-UHFFFAOYSA-N	2,6-Disulfoanthraquinone	9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid	Anthraquinone-2,6-disulfonate		chebi:22580	chebi:33555		cas	84-50-4;	;pdbechem	11H;	;reaxys	2227246;	;formula	C14H8O8S2
chebi:76077				1-O-palmitoyl-N-acetylsphingosine		InChI=1S/C36H69NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(39)34(37-33(3)38)32-41-36(40)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h28,30,34-35,39H,4-27,29,31-32H2,1-3H3,(H,37,38)/b30-28+/t34-,35+/m0/s1	1-hexadecanoyl-N-acetylsphingosine	YHEINVWEQIWYCT-LQSBSTQLSA-N	(2S,3R,4E)-2-acetamido-3-hydroxyoctadec-4-en-1-yl palmitate	1-16:0-NAS	(2S,3R,4E)-2-acetamido-3-hydroxyoctadec-4-en-1-yl hexadecanoate	1-palmitoyl-N-acetylsphingosine	1-O-hexadecanoyl-N-acetylsphingosine	579.93740	CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	C36H69NO4		chebi:84483		formula	C36H69NO4
chebi:124781				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CNC)[C@H](C)CO	InChI=1S/C22H28N4O4/c1-14-12-26(15(2)13-27)22(29)18-10-17(4-5-19(18)30-20(14)11-23-3)25-21(28)16-6-8-24-9-7-16/h4-10,14-15,20,23,27H,11-13H2,1-3H3,(H,25,28)/t14-,15+,20+/m0/s1	412.483	ZXKRGMHNDBNPIZ-BXTJHSDWSA-N	C22H28N4O4		chebi:25529		lincs	LSM-36223;	;formula	C22H28N4O4
chebi:70816				pentalenolactone		PA-132	[H][C@@]12COC(=O)[C@]3(CO3)[C@@]11C=C(C)[C@@H](C)[C@@]1([H])C=C2C(O)=O	arenaemycin E	NUPNVWUYFVEAIT-UJJBCWTCSA-N	InChI=1S/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/t8-,10-,11+,14-,15-/m1/s1	276.28450	(2R,4a'S,7'S,7a'R,9a'R)-6',7'-dimethyl-3'-oxo-1',7',7a',9a'-tetrahydrospiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic acid	C15H16O5	Arenemycine		chebi:133131	chebi:79020	chebi:37667		cas	31501-48-1;	;metacyc	CPD-13619;	;pmid	3736593	16704250	11440152	2930199	19485417	3957790	7034785	3877019	8599535	11137857	21250661	13425447	17178094	21284395	21081950	6833143	5500064	16681390	16898819	17017767	13425448	8204587;	;formula	C15H16O5;	;reaxys	39567
chebi:67538				3,3''-dihydroxyterphenyllin		C20H18O7	370.35270	VXSPWGWNHZICJF-UHFFFAOYSA-N	COc1cc(-c2ccc(O)c(O)c2)c(OC)c(O)c1-c1ccc(O)c(O)c1	InChI=1S/C20H18O7/c1-26-17-9-12(10-3-5-13(21)15(23)7-10)20(27-2)19(25)18(17)11-4-6-14(22)16(24)8-11/h3-9,21-25H,1-2H3	3',6'-dimethoxy-1,1':4',1''-terphenyl-2',3,3'',4,4''-pentol		chebi:51681		reaxys	6987224;	;formula	C20H18O7;	;pmid	21486068
chebi:81585				cis-11-Methyl-2-dodecenoic acid		SNTXNGAQYNSTHI-LUAWRHEFSA-N	C13H24O2	InChI=1S/C13H24O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h9,11-12H,3-8,10H2,1-2H3,(H,14,15)/b11-9-	212.32850	CC(C)CCCCCCC\\C=C/C(O)=O		chebi:59554		kegg	C18206;	;formula	C13H24O2
chebi:94015				3-[6,6-dimethyl-3-(methylthio)-4-oxo-5,7-dihydro-2-benzothiophen-1-yl]-N-phenyl-1-pyrazolecarboxamide		CC1(CC2=C(SC(=C2C(=O)C1)SC)C3=NN(C=C3)C(=O)NC4=CC=CC=C4)C	411.543	InChI=1S/C21H21N3O2S2/c1-21(2)11-14-17(16(25)12-21)19(27-3)28-18(14)15-9-10-24(23-15)20(26)22-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,22,26)	C21H21N3O2S2	LITOCZGWAIHTLM-UHFFFAOYSA-N				lincs	LSM-4604;	;formula	C21H21N3O2S2
chebi:15883		chebi:12727	chebi:12730	chebi:21999	chebi:7876		P(1),P(4)-bis(5'-guanosyl) tetraphosphate		G(5')p4(5')G	P(1),P(4)-bis(5'-guanosyl) tetrahydrogen tetraphosphate	P1,P4-Bis(5'-guanosyl) tetraphosphate	GppppG	868.38616	Diguanosine tetraphosphate	C20H28N10O21P4	P1,P4-bis(5'-guanosyl) tetraphosphate	InChI=1S/C20H28N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O	Bis(5'-guanosyl) tetraphosphate	guanosine(5')tetraphospho(5')guanosine	bis(guanylyl) diphosphate	GP4G	(ppG)2	OLGWXCQXRSSQPO-MHARETSRSA-N		chebi:37121	chebi:37067		cas	4130-19-2;	;kegg	C01261;	;formula	C20H28N10O21P4
chebi:115172				1-[(4R,7R,8S)-5-ethyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		434.573	InChI=1S/C23H38N4O4/c1-8-27-12-16(4)21(30-7)13-26(6)22(28)19-11-18(25-23(29)24-15(2)3)9-10-20(19)31-14-17(27)5/h9-11,15-17,21H,8,12-14H2,1-7H3,(H2,24,25,29)/t16-,17-,21-/m1/s1	ACRVFZXZQIIBSJ-CBGDNZLLSA-N	C23H38N4O4	CCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)OC[C@H]1C)C)OC)C		chebi:24995		lincs	LSM-26632;	;formula	C23H38N4O4
chebi:93557				4-[(1-methyl-5-tetrazolyl)thio]-5-(1H-pyrrol-2-yl)thieno[2,3-d]pyrimidine		CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=CN4	InChI=1S/C12H9N7S2/c1-19-12(16-17-18-19)21-11-9-7(8-3-2-4-13-8)5-20-10(9)14-6-15-11/h2-6,13H,1H3	C12H9N7S2	QBDCQPFFYLAJJK-UHFFFAOYSA-N	315.379		chebi:35683		lincs	LSM-3995;	;formula	C12H9N7S2
chebi:63611		chebi:7007		moxifloxacin		moxifloxacin	1-cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid	InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1	Moxifloxacin	1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-((4aS,7aS)-octahydro-6H-pyrrolo(3,4-b)pyridin-6-yl)-4-oxo-3-quinolinecarboxylic acid	C21H24FN3O4	FABPRXSRWADJSP-MEDUHNTESA-N	[H][C@@]12CCCN[C@]1([H])CN(C2)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1	401.43140		chebi:35618	chebi:26512		wikipedia	Moxifloxacin;	;lincs	LSM-5746;	;kegg	D08237	C07663;	;formula	C21H24FN3O4;	;patent	EP550903;	;cas	151096-09-2;	;drugbank	DB00218;	;reaxys	8365827
chebi:34189				2',3',4',5'-tetrachlorobiphenyl-3-ol		307.98624	InChI=1S/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-2-1-3-7(17)4-6/h1-5,17H	2',3',4',5'-tetrachloro-[1,1'-biphenyl]-3-ol	FNSUIQQZIUKGPW-UHFFFAOYSA-N	Oc1cccc(c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl	2',3',4',5'-Tetrachloro-3-biphenylol	2',3',4',5'-Tetrachloro-3-hydroxybiphenyl	C12H6Cl4O		chebi:26888		cas	67651-37-0;	;beilstein	8325291;	;kegg	C14733;	;formula	C12H6Cl4O
chebi:99469				N-[(4S,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		523.622	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C)CC5CC5	KBKSWHGSXCIXAL-RYTUXRKISA-N	InChI=1S/C29H37N3O6/c1-18-13-32(14-20-5-6-20)19(2)16-36-24-10-8-22(12-23(24)29(34)31(3)15-27(18)35-4)30-28(33)21-7-9-25-26(11-21)38-17-37-25/h7-12,18-20,27H,5-6,13-17H2,1-4H3,(H,30,33)/t18-,19+,27+/m1/s1	C29H37N3O6		chebi:24995		lincs	LSM-10848;	;formula	C29H37N3O6
chebi:123071				N-[(1R,3R,4aS,9aR)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		OGUMJARTEHRGNP-FWSIMYTDSA-N	C27H26FN3O5	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC5=CC(=CC=C5)F	491.512	InChI=1S/C27H26FN3O5/c28-18-5-1-3-16(9-18)13-30-25(33)12-20-11-22-21-10-19(31-27(34)17-4-2-8-29-14-17)6-7-23(21)36-26(22)24(15-32)35-20/h1-10,14,20,22,24,26,32H,11-13,15H2,(H,30,33)(H,31,34)/t20-,22+,24-,26-/m1/s1				lincs	LSM-34514;	;formula	C27H26FN3O5
chebi:82707				ergothioneine thione form		ergothioneine	C9H15N3O2S	ergothioneine thione	InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1	229.29900	C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C([O-])=O	SSISHJJTAXXQAX-ZETCQYMHSA-N	(2S)-3-(2-thioxo-2,3-dihydro-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate		chebi:84076		wikipedia	Ergothioneine;	;kegg	C05570;	;hmdb	HMDB03045;	;formula	C9H15N3O2S;	;metacyc	CPD-15276;	;pmid	23557367	23053092	24016264	24797165	23662614	25275953	24828577	24799212	24854868	25022513	24586778	25068406	24817736;	;reaxys	6117289
chebi:105506				1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[5-[4-(dimethylamino)phenyl]-2-tetrazolyl]ethanone		InChI=1S/C25H24N6O/c1-29(2)21-15-13-20(14-16-21)25-26-28-30(27-25)17-24(32)31-22-9-5-3-7-18(22)11-12-19-8-4-6-10-23(19)31/h3-10,13-16H,11-12,17H2,1-2H3	CN(C)C1=CC=C(C=C1)C2=NN(N=N2)CC(=O)N3C4=CC=CC=C4CCC5=CC=CC=C53	424.499	SPRJMBRCAXESKO-UHFFFAOYSA-N	C25H24N6O				lincs	LSM-16869;	;formula	C25H24N6O
chebi:37671		chebi:60750	chebi:18922	chebi:530	chebi:10800	chebi:10802		(1->3)-beta-D-glucan		curdlan	(C6H10O5)n.H2O	callose	(1->3)-beta-D-glucopyranan	(1,3-beta-D-Glucosyl)n-1	(1,3-beta-D-glucosyl)n	zymosan	(1,3-beta-D-Glucosyl)n	0.0	1,3-beta-Glucan	1,3-beta-D-Glucan	(1,3-beta-D-Glucosyl)n+1		chebi:28793		kegg	C00965	G10477;	;formula	(C6H10O5)n.H2O
chebi:48924				erythromycin derivative		erythromycin derivatives	erythromycin derivative		chebi:23953		formula	
chebi:91759				3-(1-phenylethyl)-4-imidazolecarboxylic acid ethyl ester		244.290	NPUKDXXFDDZOKR-UHFFFAOYSA-N	C14H16N2O2	CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2	InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3				lincs	LSM-1640;	;formula	C14H16N2O2
chebi:69221				fatsicarpain F		XPGFAFLAVZYSFJ-AJNNAGPSSA-N	CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@@]3(CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@H]12)C(O)=O	C31H50O4	486.72630	(3alpha,11alpha)-3-hydroxy-11-methoxyolean-12-en-28-oic acid	InChI=1S/C31H50O4/c1-26(2)13-15-31(25(33)34)16-14-29(6)19(20(31)18-26)17-21(35-8)24-28(5)11-10-23(32)27(3,4)22(28)9-12-30(24,29)7/h17,20-24,32H,9-16,18H2,1-8H3,(H,33,34)/t20-,21+,22-,23+,24+,28-,29+,30+,31-/m0/s1		chebi:35868	chebi:25698		pmid	21766884;	;formula	C31H50O4;	;reaxys	21876585
chebi:5885		chebi:66070		imperatorin		Marmelosin	C16H14O4	Pentosalen	Ammidin	OLOOJGVNMBJLLR-UHFFFAOYSA-N	CC(C)=CCOc1c2occc2cc2ccc(=O)oc12	8-Isoamylenoxypsoralen	Imperatorin	9-[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one	InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3	8-Isopentenyloxypsoralene	270.28000	9-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g]-1-benzopyran-7-one				wikipedia	Imperatorin;	;lincs	LSM-2140;	;kegg	C09269;	;hmdb	HMDB34376;	;formula	C16H14O4	270.28000;	;cas	482-44-0;	;patent	WO2011160597	CN102349891	KR20120060192;	;pmid	21627108	17396918	12510838;	;knapsack	C00002477;	;reaxys	249728
chebi:31225				antipyrine		1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one	Antipyrine	phenazone	188.22580	C11H12N2O	1,2-Dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one	InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3	2,3-Dimethyl-1-phenyl-5-pyrazolone	Cc1cc(=O)n(-c2ccccc2)n1C	fenazona	Phenazone	VEQOALNAAJBPNY-UHFFFAOYSA-N				wikipedia	Antipyrine;	;beilstein	157775;	;lincs	LSM-3038;	;kegg	D01776	C13244;	;hmdb	HMDB15503;	;formula	C11H12N2O;	;cas	60-80-0;	;drugbank	DB01435;	;pmid	24345239	3425858	26703262	25038548	25631541	25435228;	;reaxys	157775
chebi:64272				tunicamycin D2		InChI=1S/C40H66N4O16/c1-21(2)15-13-11-9-7-5-4-6-8-10-12-14-16-26(48)42-29-33(53)30(50)24(57-39(29)60-38-28(41-22(3)46)32(52)31(51)25(20-45)58-38)19-23(47)36-34(54)35(55)37(59-36)44-18-17-27(49)43-40(44)56/h14,16-18,21,23-25,28-39,45,47,50-55H,4-13,15,19-20H2,1-3H3,(H,41,46)(H,42,48)(H,43,49,56)/b16-14+/t23-,24-,25-,28-,29-,30+,31-,32-,33-,34+,35-,36-,37-,38-,39+/m1/s1	(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(15-methylhexadec-2-enamido)-beta-D-galactopyranos-6-yl]uridine	XCEPHNBEHQJSSB-LGJGITPNSA-N	[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	C40H66N4O16	(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-15-methylhexadec-2-enamide	858.96920		chebi:33838		pmid	7061468;	;formula	C40H66N4O16
chebi:43589				3-O-alpha-L-arabinofuranosyl-beta-D-xylopyranose		4-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLOXY)-TETRAHYDRO-PYRAN-2,3,5-TRIOL	XAQWBYJKZNCZPL-DBMHWZGKSA-N	282.24452	InChI=1S/C10H18O9/c11-1-4-5(13)6(14)10(18-4)19-8-3(12)2-17-9(16)7(8)15/h3-16H,1-2H2/t3-,4+,5+,6-,7-,8+,9-,10+/m1/s1	C10H18O9	3-O-alpha-L-arabinofuranosyl-beta-D-xylopyranose	[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])C([H])([H])O[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]				pdbechem	KHO;	;formula	C10H18O9
chebi:33468				phosphide(3-)		InChI=1S/P/q-3	phosphide	phosphanetriide	P	P(-)	phosphide(3-)	[P-3]	FZTWZIMSKAGPSB-UHFFFAOYSA-N	30.97376		chebi:33466		cas	22569-71-7;	;gmelin	16414;	;formula	P
chebi:109376				3-methoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide		InChI=1S/C16H14N2O4S2/c1-22-11-5-3-4-10(8-11)15(19)18-16-17-13-7-6-12(24(2,20)21)9-14(13)23-16/h3-9H,1-2H3,(H,17,18,19)	362.426	DCVFEYXHYOXRRO-UHFFFAOYSA-N	COC1=CC=CC(=C1)C(=O)NC2=NC3=C(S2)C=C(C=C3)S(=O)(=O)C	C16H14N2O4S2				lincs	LSM-20774;	;formula	C16H14N2O4S2
chebi:72578				coumestan		JBIZUYWOIKFETJ-UHFFFAOYSA-N	6H-Benzofuro(3,2-c)(1)benzopyran-6-one	Benzofurano(3',2':3,4)coumarin	236.22220	InChI=1S/C15H8O3/c16-15-13-9-5-1-3-7-11(9)17-14(13)10-6-2-4-8-12(10)18-15/h1-8H	6H-[1]benzofuro[3,2-c]chromen-6-one	C15H8O3	O=c1oc2ccccc2c2oc3ccccc3c12		chebi:18946	chebi:72577		wikipedia	Coumestan;	;cas	479-12-9;	;reaxys	208415;	;formula	C15H8O3;	;pmid	23311976
chebi:107995				4-[2-(cyclohexylamino)-2-oxo-1-[(1-oxo-2-thiophen-2-ylethyl)-(phenylmethyl)amino]ethyl]benzoic acid methyl ester		InChI=1S/C29H32N2O4S/c1-35-29(34)23-16-14-22(15-17-23)27(28(33)30-24-11-6-3-7-12-24)31(20-21-9-4-2-5-10-21)26(32)19-25-13-8-18-36-25/h2,4-5,8-10,13-18,24,27H,3,6-7,11-12,19-20H2,1H3,(H,30,33)	COC(=O)C1=CC=C(C=C1)C(C(=O)NC2CCCCC2)N(CC3=CC=CC=C3)C(=O)CC4=CC=CS4	C29H32N2O4S	504.643	XEYHWRWWSDHXFV-UHFFFAOYSA-N		chebi:36054		lincs	LSM-19372;	;formula	C29H32N2O4S
chebi:63418				benzylpenicilloate(2-)		[H][C@]1(N[C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O	350.39000	InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/p-2/t11-,12-,13+/m0/s1	C16H18N2O5S	(2R,4S)-2-{(R)-carboxylato[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylate	HCYWNSXLUZRKJX-RWMBFGLXSA-L	benzylpenicilloate		chebi:62524		pmid	2058815	7305936	6975618	13930142;	;formula	C16H18N2O5S;	;reaxys	6075892
chebi:104363				N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		C23H31N5O4	441.524	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C	WHHUAOMDORXOMQ-XFQAVAEZSA-N	InChI=1S/C23H31N5O4/c1-15-12-27(3)16(2)14-32-20-10-17(26-22(29)19-11-24-8-9-25-19)6-7-18(20)23(30)28(4)13-21(15)31-5/h6-11,15-16,21H,12-14H2,1-5H3,(H,26,29)/t15-,16+,21+/m1/s1		chebi:24995		lincs	LSM-15727;	;formula	C23H31N5O4
chebi:119915		chebi:5012	chebi:310077		fentanyl		N-(1-Phenethyl-piperidin-4-yl)-N-phenyl-propionamide	N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide	N-(1-phenethylpiperidin-4-yl)-N-phenylpropionamide	N-phenethyl-4-(N-propionylanilino)piperidine	fentanila	fentanyl	N-phenyl-N-(1-(2-phenylethyl)-4-piperidinyl)propanamide	InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3	336.47050	fentanylum	N-(1-phenethyl-4-piperidinyl)-N-phenylpropionamide	N-(1-phenethyl-4-piperidyl)propionanilide	C22H28N2O	PJMPHNIQZUBGLI-UHFFFAOYSA-N	CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1	FENTANYL	1-phenethyl-4-N-propionylanilinopiperidine	1-phenethyl-4-(N-phenylpropionamido)piperidine		chebi:13248	chebi:29347		wikipedia	Fentanyl;	;kegg	D00320;	;formula	C22H28N2O;	;patent	US3164600	FR1344366;	;cas	437-38-7;	;drugbank	DB00813;	;pmid	14698188	10987438	16621415	10669565	11585443;	;reaxys	494484
chebi:109985				(2R)-2-[(4R,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C22H27N3O4S/c1-16-14-25(17(2)15-26)30(27,28)22-7-6-19(5-4-18-8-10-24-11-9-18)12-20(22)29-21(16)13-23-3/h6-12,16-17,21,23,26H,13-15H2,1-3H3/t16-,17-,21+/m1/s1	C22H27N3O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@H]1CNC)[C@H](C)CO	429.534	IGKRWIJRXULJPM-LZJOCLMNSA-N		chebi:35618		lincs	LSM-21412;	;formula	C22H27N3O4S
chebi:35997				tridecaaluminate(1-)		Al13	MLCLPTXJXRIESS-UHFFFAOYSA-N	Al13(-)	InChI=1S/13Al/q;;;;;;;;;;;;-1	tridecaaluminate(1-)	[Al]123[Al]4567[Al]89%10[Al]44%11%12[Al]55%13[Al]11%14%15[Al]4545[Al]8%118%11[Al]99%16%17[Al]26%102[Al-]3191[Al]%1448%16[Al]7%12%13%155%11%1721	350.75999		chebi:36069		gmelin	1544898;	;formula	Al13
chebi:101917				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		465.423	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC(F)(F)F	ILIPRRONQGJVHL-IHMNZUQTSA-N	InChI=1S/C22H22F3N3O5/c23-22(24,25)11-27-19(30)8-14-7-16-15-6-13(28-21(31)12-2-1-5-26-9-12)3-4-17(15)33-20(16)18(10-29)32-14/h1-6,9,14,16,18,20,29H,7-8,10-11H2,(H,27,30)(H,28,31)/t14-,16+,18-,20-/m1/s1	C22H22F3N3O5				lincs	LSM-13278;	;formula	C22H22F3N3O5
chebi:86699				lignin cw compound-191		254.07903816799998	C12H14O6	CC(=O)OC1=C(C=C(C=C1OC)C(=O)OC)OC	LFGUHOLEYXHXKZ-UHFFFAOYSA-N	InChI=1S/C12H14O6/c1-7(13)18-11-9(15-2)5-8(12(14)17-4)6-10(11)16-3/h5-6H,1-4H3		chebi:27115		formula	C12H14O6
chebi:94754				acetic acid [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] ester		279.375	CC1=CC(=C(C=C1OC(=O)C)C(C)C)OCCN(C)C	InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3	C16H25NO3	VRYMTAVOXVTQEF-UHFFFAOYSA-N				lincs	LSM-5868;	;formula	C16H25NO3
chebi:79121				9-hydroxynonanoic acid		AFZMICRBFKZNIH-UHFFFAOYSA-N	9-hydroxypelargonic acid	omega-hydroxynonanoic acid	9-hydroxynonanoic acid	InChI=1S/C9H18O3/c10-8-6-4-2-1-3-5-7-9(11)12/h10H,1-8H2,(H,11,12)	9-hydroxy pelargonic acid	OCCCCCCCCC(O)=O	C9H18O3	174.23740		chebi:59202	chebi:59554	chebi:10615		agr	IND22032431;	;formula	C9H18O3;	;lipid_maps_instance	LMFA01050028;	;cas	3788-56-5;	;pmid	18271512;	;reaxys	1759507
chebi:78816				5-hydroxyhexan-2-one		5-hydroxyhexan-2-one	116.15830	C6H12O2	InChI=1S/C6H12O2/c1-5(7)3-4-6(2)8/h5,7H,3-4H2,1-2H3	ZSDLLTJVENEIDW-UHFFFAOYSA-N	5-hydroxy-2-hexanone	CC(O)CCC(C)=O		chebi:35681	chebi:17087		cas	56745-61-0;	;pmid	2893702	10511266	6232975;	;formula	C6H12O2;	;reaxys	1741900
chebi:105706				4-[[oxo-(1-phenyl-3-pyridin-4-yl-4-pyrazolyl)methyl]amino]benzoic acid methyl ester		COC(=O)C1=CC=C(C=C1)NC(=O)C2=CN(N=C2C3=CC=NC=C3)C4=CC=CC=C4	GAMGAUOEAAYTOE-UHFFFAOYSA-N	398.415	InChI=1S/C23H18N4O3/c1-30-23(29)17-7-9-18(10-8-17)25-22(28)20-15-27(19-5-3-2-4-6-19)26-21(20)16-11-13-24-14-12-16/h2-15H,1H3,(H,25,28)	C23H18N4O3				lincs	LSM-17068;	;formula	C23H18N4O3
chebi:108977				5-carbamoyl-4-methyl-2-[[1-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]amino]-3-thiophenecarboxylic acid ethyl ester		415.508	C21H25N3O4S	CCOC(=O)C1=C(SC(=C1C)C(=O)N)NC(=O)CNC2CCCC3=CC=CC=C23	InChI=1S/C21H25N3O4S/c1-3-28-21(27)17-12(2)18(19(22)26)29-20(17)24-16(25)11-23-15-10-6-8-13-7-4-5-9-14(13)15/h4-5,7,9,15,23H,3,6,8,10-11H2,1-2H3,(H2,22,26)(H,24,25)	UPSNFRPKQDUYOE-UHFFFAOYSA-N		chebi:22475		lincs	LSM-20375;	;formula	C21H25N3O4S
chebi:3741				Clerodendrin A		NXKWGKNTUFLKGN-NLDKIVAHSA-N	606.659	InChI=1S/C31H42O12/c1-8-28(6,43-19(5)34)27(36)42-25-21(35)13-22-29(7,23-12-20-9-10-37-26(20)41-23)16(2)11-24(40-18(4)33)30(22,14-38-17(3)32)31(25)15-39-31/h9-11,20-26,35H,8,12-15H2,1-7H3/t20-,21-,22-,23+,24+,25+,26+,28-,29+,30+,31-/m1/s1	C31H42O12	Clerodendrin A	CC[C@@](C)(OC(C)=O)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)(C3C[C@H]4C=CO[C@H]4O3)C(C)=C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1				cas	35481-70-0;	;kegg	C09074;	;knapsack	C00003414;	;formula	C31H42O12
chebi:17967		chebi:27225	chebi:9892	chebi:15295		urethane		Urethane	JOYRKODLDBILNP-UHFFFAOYSA-N	Ethyl carbamate	CCOC(N)=O	C3H7NO2	carbamic acid ethyl ester	ethyl carbamate	InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)	89.09322		chebi:23003		wikipedia	Ethyl_carbamate;	;lincs	LSM-37020;	;kegg	C01537;	;hmdb	HMDB31219;	;formula	C3H7NO2;	;cas	51-79-6;	;drugbank	DB04827;	;pmid	15790490	24386880;	;reaxys	635810
chebi:65096				trans,octacis-decaprenylphospho-beta-D-arabinofuranose		911.28000	1-O-[{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}(hydroxy)phosphoryl]-beta-D-arabinofuranose	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	beta-D-arabinofuranosyl-1-monophosphoryldecaprenol	InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54+,55+/m1/s1	YRIPSPRNAZBQAG-VFEJOPGXSA-N	C55H91O8P		chebi:26185		pmid	22188377;	;formula	C55H91O8P;	;reaxys	10516958
chebi:103068				2-[(2R,4aR,12aR)-5-methyl-8-[(2-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		C23H26N2O7S	InChI=1S/C23H26N2O7S/c1-14-5-3-4-6-21(14)33(29,30)24-15-7-10-19-17(11-15)23(28)25(2)18-9-8-16(12-22(26)27)32-20(18)13-31-19/h3-7,10-11,16,18,20,24H,8-9,12-13H2,1-2H3,(H,26,27)/t16-,18-,20+/m1/s1	474.529	CC1=CC=CC=C1S(=O)(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@@H](O4)CC(=O)O)N(C3=O)C	RXPZKEATMSRBBD-POAQFYNOSA-N		chebi:35358		lincs	LSM-14413;	;formula	C23H26N2O7S
chebi:68618				eosin b diphenol		Oc1c(Br)c2Oc3c(Br)c(O)c(cc3C3(OC(=O)c4ccccc34)c2cc1[N+]([O-])=O)[N+]([O-])=O	2,7-dinitro-4,5-dibromofluorescein	580.09400	C20H8Br2N2O9	InChI=1S/C20H8Br2N2O9/c21-13-15(25)11(23(28)29)5-9-17(13)32-18-10(6-12(24(30)31)16(26)14(18)22)20(9)8-4-2-1-3-7(8)19(27)33-20/h1-6,25-26H	ZBQZBWKNGDEDOA-UHFFFAOYSA-N	4',5'-dibromo-3',6'-dihydroxy-2',7'-dinitro-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one		chebi:25000		reaxys	71813;	;formula	C20H8Br2N2O9
chebi:79677				3beta,13-Dihydroxy-16-(hydroxymethylene)-13,17-seco-5alpha-androstan-17-oic acid, delta-lactone		C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1C\\C(=C\\O)C(=O)O2	C20H30O4	InChI=1S/C20H30O4/c1-19-7-5-14(22)10-13(19)3-4-15-16(19)6-8-20(2)17(15)9-12(11-21)18(23)24-20/h11,13-17,21-22H,3-10H2,1-2H3/b12-11-/t13-,14-,15+,16-,17-,19-,20-/m0/s1	334.44980	LUCOQXWMBYAVDV-BADRVWPOSA-N				kegg	C15159;	;formula	C20H30O4
chebi:95543				1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea		C28H37N7O5	551.638	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)N=N2)[C@@H](C)CO	WYPGSQIBOYUSAK-CZSZKKDXSA-N	InChI=1S/C28H37N7O5/c1-20-15-35(21(2)18-36)27(37)11-7-13-34-16-23(31-32-34)19-39-25(20)17-33(3)28(38)30-22-8-6-9-24(14-22)40-26-10-4-5-12-29-26/h4-6,8-10,12,14,16,20-21,25,36H,7,11,13,15,17-19H2,1-3H3,(H,30,38)/t20-,21+,25+/m1/s1		chebi:24995		lincs	LSM-6922;	;formula	C28H37N7O5
chebi:90978				20-hydroxylipoxin B4		368.465	ZOMUODAIBQTYLE-CFQAQKEBSA-N	(5S,6E,8Z,10E,12E,14R,15S)-5,14,15,20-tetrahydroxyicosa-6,8,10,12-tetraenoic acid	InChI=1S/C20H32O6/c21-16-9-5-8-14-19(24)18(23)13-7-4-2-1-3-6-11-17(22)12-10-15-20(25)26/h1-4,6-7,11,13,17-19,21-24H,5,8-10,12,14-16H2,(H,25,26)/b3-1-,4-2+,11-6+,13-7+/t17-,18-,19+/m1/s1	C(\\C=C/C=C/C=C/[C@H]([C@H](CCCCCO)O)O)=C/[C@H](CCCC(O)=O)O	C20H32O6		chebi:15904	chebi:6497	chebi:26208	chebi:10615		cas	148942-81-8;	;reaxys	24406266;	;formula	C20H32O6;	;pmid	8389204	15364545	9675028
chebi:109730				2-[[3-cyano-4-(2-furanyl)-5,6,7,8-tetrahydroquinolin-2-yl]thio]-N-(2-methylphenyl)acetamide		CC1=CC=CC=C1NC(=O)CSC2=NC3=C(CCCC3)C(=C2C#N)C4=CC=CO4	403.499	WTFVDPWAUMHNLS-UHFFFAOYSA-N	C23H21N3O2S	InChI=1S/C23H21N3O2S/c1-15-7-2-4-9-18(15)25-21(27)14-29-23-17(13-24)22(20-11-6-12-28-20)16-8-3-5-10-19(16)26-23/h2,4,6-7,9,11-12H,3,5,8,10,14H2,1H3,(H,25,27)				lincs	LSM-21158;	;formula	C23H21N3O2S
chebi:6307				L-tagatofuranose 6-phosphate		L-Tagatose 6-phosphate	6-O-phosphono-L-tagatofuranose	OCC1(O)O[C@@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6?/m0/s1	260.13578	C6H13O9P	L-tagatofuranose 6-(dihydrogen phosphate)	BGWGXPAPYGQALX-JMSAOHGTSA-N		chebi:13173		cas	136598-66-8;	;kegg	C06312;	;formula	C6H13O9P
chebi:99789				LSM-11168		CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@H]2C#N)C(=O)CN3CCOCC3)CO	InChI=1S/C20H25N3O3/c1-2-3-15-4-6-16(7-5-15)20-17(12-21)23(18(20)14-24)19(25)13-22-8-10-26-11-9-22/h2-7,17-18,20,24H,8-11,13-14H2,1H3/t17-,18+,20-/m0/s1	355.432	C20H25N3O3	KJLVFPZXKUGLPF-NSHGMRRFSA-N				lincs	LSM-11168;	;formula	C20H25N3O3
chebi:118234				N-cyclobutyl-2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide		C1CC(C1)NC(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	NFGCCTFMVYXSBN-BHYGNILZSA-N	InChI=1S/C18H25FN2O5S/c19-12-4-7-15(8-5-12)27(24,25)21-16-9-6-14(26-17(16)11-22)10-18(23)20-13-2-1-3-13/h4-5,7-8,13-14,16-17,21-22H,1-3,6,9-11H2,(H,20,23)/t14-,16-,17+/m0/s1	400.467	C18H25FN2O5S				lincs	LSM-29683;	;formula	C18H25FN2O5S
chebi:68562				PIM2		WQFXOEJTASQGNX-XAXPYQTGSA-N	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCC(C)CCCCCCCC	C56H105O23P	1177.39290	1-[(hydroxy{[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis(alpha-D-mannopyranosyloxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)propan-2-yl 10-methyloctadecanoate	1-O-(1-O-palmitoyl-2-O-tuberculostearoylglycero-3-phosphono)-2,5-di-O-D-mannopyranosyl-1-alpha-D-myo-inositol	InChI=1S/C56H105O23P/c1-4-6-8-10-12-13-14-15-16-17-18-23-27-31-41(59)72-35-38(74-42(60)32-28-24-20-19-22-26-30-37(3)29-25-21-11-9-7-5-2)36-73-80(70,71)79-54-52(77-55-50(68)45(63)43(61)39(33-57)75-55)48(66)47(65)49(67)53(54)78-56-51(69)46(64)44(62)40(34-58)76-56/h37-40,43-58,61-69H,4-36H2,1-3H3,(H,70,71)/t37?,38?,39-,40-,43-,44-,45+,46+,47-,48-,49+,50+,51+,52-,53-,54-,55-,56-/m1/s1		chebi:60484		pmid	1702433;	;formula	C56H105O23P
chebi:120895				11-[2-(diethylamino)ethylamino]-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile		CCN(CC)CCNC1=C2CCCCC2=C(C3=NC4=CC=CC=C4N13)C#N	C22H27N5	361.484	OPPRXNURMZWNBU-UHFFFAOYSA-N	InChI=1S/C22H27N5/c1-3-26(4-2)14-13-24-21-17-10-6-5-9-16(17)18(15-23)22-25-19-11-7-8-12-20(19)27(21)22/h7-8,11-12,24H,3-6,9-10,13-14H2,1-2H3				lincs	LSM-32338;	;formula	C22H27N5
chebi:9751				tritriacontane		Tritriacontane	n-tritriacontane	CH3-[CH2]31-CH3	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	SUJUOAZFECLBOA-UHFFFAOYSA-N	464.89302	InChI=1S/C33H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3	C33H68		chebi:83563		cas	630-05-7;	;beilstein	1786920;	;kegg	C08393;	;knapsack	C00001270;	;formula	C33H68
chebi:122703				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C19H31N3O7S2/c1-13-10-22(31(6,26)27)14(2)12-29-17-9-15(20-30(5,24)25)7-8-16(17)19(23)21(3)11-18(13)28-4/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14-,18-/m1/s1	477.598	C19H31N3O7S2	JZZOEAQFGXAXSL-HBUWYVDXSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C		chebi:24995		lincs	LSM-34146;	;formula	C19H31N3O7S2
chebi:76518				palmitoleoyl-[acyl-carrier protein]		CCCCCC\\C=C/CCCCCCCC(=O)S*	cis-palmitoleoyl-ACP	(Z)-palmitoleoyl-ACP	cis-palmitoleoyl-[acyl-carrier protein]	palmitoleoyl-ACP	(Z)-palmitoleoyl-[acyl-carrier protein]	C16H29OSR		chebi:16018		formula	C16H29OSR
chebi:31739				josamycin		josamicina	turimycin A5	josamycinum	827.99500	Yl-704 A3	JM	josamycin	EN-141	antibiotic yl-704 A3	leucomycin V 3-acetate 4(beta)-(3-methylbutanoate)	C42H69NO15	josamycine	kitasamycin A3	leucomycin V 3-acetate 4B-(3-methylbutanoate)	InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1	XJSFLOJWULLJQS-NGVXBBESSA-N	leucomycin A3	leucomycin V 3-acetate 4(B)-(3-methylbutanoate)	CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\\C=C\\C=C\\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)OC(C)=O		chebi:25105	chebi:47622	chebi:17478	chebi:26878		wikipedia	Josamycin;	;pdbechem	JOS;	;kegg	D01235	C12662;	;hmdb	HMDB15418;	;formula	C42H69NO15;	;cas	16846-24-5;	;drugbank	DB01321;	;pmid	6072799	18343618	22326844;	;knapsack	C00018736
chebi:122069				N-[5-[methyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-furancarboxamide		CC1=CC(=CC=C1)N(C)S(=O)(=O)C2=NN=C(S2)NC(=O)C3=CC=CO3	378.429	C15H14N4O4S2	GWXJGMVLZYQQSF-UHFFFAOYSA-N	InChI=1S/C15H14N4O4S2/c1-10-5-3-6-11(9-10)19(2)25(21,22)15-18-17-14(24-15)16-13(20)12-7-4-8-23-12/h3-9H,1-2H3,(H,16,17,20)		chebi:35358		lincs	LSM-33512;	;formula	C15H14N4O4S2
chebi:3197				Brusatol		Brusatol	ZZZYHIMVKOHVIH-VILODJCFSA-N	InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1	C26H32O11	COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	520.527				cas	14907-98-3;	;kegg	C08754;	;knapsack	C00003704;	;formula	C26H32O11
chebi:113215				1-methyl-6-[(4-methyl-1-piperidinyl)sulfonyl]-3-[oxo(1-piperidinyl)methyl]-4-quinolinone		InChI=1S/C22H29N3O4S/c1-16-8-12-25(13-9-16)30(28,29)17-6-7-20-18(14-17)21(26)19(15-23(20)2)22(27)24-10-4-3-5-11-24/h6-7,14-16H,3-5,8-13H2,1-2H3	CC1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)N(C=C(C3=O)C(=O)N4CCCCC4)C	MVMQEGNWCVYQOW-UHFFFAOYSA-N	431.550	C22H29N3O4S				lincs	LSM-24626;	;formula	C22H29N3O4S
chebi:87363				4-oxopentanal		C5H8O2	100.11580	InChI=1S/C5H8O2/c1-5(7)3-2-4-6/h4H,2-3H2,1H3	KEHNRUNQZGRQHU-UHFFFAOYSA-N	4-oxopentanal	1,4-pentanedione	CC(=O)CCC=O		chebi:24960		cas	626-96-0;	;reaxys	1742045;	;formula	C5H8O2
chebi:8062				phenethyl caffeate		2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)acrylate	284.30650	CAPE	2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+	SWUARLUWKZWEBQ-VQHVLOKHSA-N	2-phenylethyl caffeate	C17H16O4	Oc1ccc(\\C=C\\C(=O)OCCc2ccccc2)cc1O	Caffeic acid phenethyl ester		chebi:65331		wikipedia	Caffeic_acid_phenethyl_ester;	;pdbechem	QAP;	;kegg	C10484;	;formula	C17H16O4;	;cas	115610-29-2	104594-70-9;	;patent	US2008167277	WO2008006070;	;pmid	23847089	23561222	22646141	23466879	23291456	22964505	23659443	23313590	22206942	22610380	23615471	23511289	23927014	23727925	23571777	23589406	23462369	22996076	23662124	23876066	23611786	23548785	23231684;	;knapsack	C00002766;	;reaxys	4752508
chebi:65863				erylatissin A		7-hydroxy-3-[3-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one	CEXYMYPXHMUTTJ-UHFFFAOYSA-N	COc1c(O)cc(cc1CC=C(C)C)-c1coc2cc(O)ccc2c1=O	C21H20O5	352.38050	7,3'-dihydroxy-4'-methoxy-5'-(gamma,gamma-dimethylallyl)isoflavone	InChI=1S/C21H20O5/c1-12(2)4-5-13-8-14(9-18(23)21(13)25-3)17-11-26-19-10-15(22)6-7-16(19)20(17)24/h4,6-11,22-23H,5H2,1-3H3		chebi:38756	chebi:55465		reaxys	10587410;	;formula	C21H20O5;	;pmid	15649516
chebi:120907				N-[4-[[[(5-bromo-2-furanyl)-oxomethyl]hydrazo]-oxomethyl]phenyl]benzamide		MPQDYLJVMYGFRE-UHFFFAOYSA-N	InChI=1S/C19H14BrN3O4/c20-16-11-10-15(27-16)19(26)23-22-18(25)13-6-8-14(9-7-13)21-17(24)12-4-2-1-3-5-12/h1-11H,(H,21,24)(H,22,25)(H,23,26)	428.236	C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)NNC(=O)C3=CC=C(O3)Br	C19H14BrN3O4		chebi:22702		lincs	LSM-32350;	;formula	C19H14BrN3O4
chebi:129756				[(2S,3S,4S)-4-[(cyclobutylmethylamino)methyl]-1-(cyclopropylmethyl)-3-phenyl-2-azetidinyl]methanol		InChI=1S/C20H30N2O/c23-14-19-20(17-7-2-1-3-8-17)18(22(19)13-16-9-10-16)12-21-11-15-5-4-6-15/h1-3,7-8,15-16,18-21,23H,4-6,9-14H2/t18-,19-,20+/m1/s1	C1CC(C1)CNC[C@@H]2[C@@H]([C@H](N2CC3CC3)CO)C4=CC=CC=C4	314.466	AUUWENATWORZMB-AQNXPRMDSA-N	C20H30N2O				lincs	LSM-41307;	;formula	C20H30N2O
chebi:107482				acetic acid 2-[[oxo-(2-oxo-1-benzopyran-3-yl)methyl]amino]ethyl ester		275.257	InChI=1S/C14H13NO5/c1-9(16)19-7-6-15-13(17)11-8-10-4-2-3-5-12(10)20-14(11)18/h2-5,8H,6-7H2,1H3,(H,15,17)	C14H13NO5	UMIDGISCWOTJED-UHFFFAOYSA-N	CC(=O)OCCNC(=O)C1=CC2=CC=CC=C2OC1=O				lincs	LSM-18837;	;formula	C14H13NO5
chebi:57693				aldehydo-D-arabinose 5-phosphate(2-)		C5H9O8P	[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O	D-arabinose 5-phosphate dianion	InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4-,5+/m1/s1	PPQRONHOSHZGFQ-WDCZJNDASA-L	5-O-phosphonato-D-arabinose	D-arabinose 5-phosphate	228.09390				beilstein	5750787;	;reaxys	5750787;	;formula	C5H9O8P
chebi:118599				4-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]-3-oxanyl]benzamide		TXCGFGBWYOSXMX-NJYVYQBISA-N	C1C[C@H]([C@@H](O[C@H]1CC(=O)NCCC2=CC=CC=C2)CO)NC(=O)C3=CC=C(C=C3)F	414.471	C23H27FN2O4	InChI=1S/C23H27FN2O4/c24-18-8-6-17(7-9-18)23(29)26-20-11-10-19(30-21(20)15-27)14-22(28)25-13-12-16-4-2-1-3-5-16/h1-9,19-21,27H,10-15H2,(H,25,28)(H,26,29)/t19-,20-,21+/m1/s1				lincs	LSM-30048;	;formula	C23H27FN2O4
chebi:98613				LSM-9992		C27H34N4O3S	494.651	C1CCN(CC1)C(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CCCCC5)[C@H]2N3CC6=NC=CS6)CO	InChI=1S/C27H34N4O3S/c32-17-20-22-15-31-21(10-9-19(26(31)33)18-7-3-1-4-8-18)25(30(22)16-23-28-11-14-35-23)24(20)27(34)29-12-5-2-6-13-29/h7,9-11,14,20,22,24-25,32H,1-6,8,12-13,15-17H2/t20-,22-,24+,25+/m0/s1	FBECFQSMPRXHSL-MMTHZHQFSA-N				lincs	LSM-9992;	;formula	C27H34N4O3S
chebi:9126				Sesamol		Oc1ccc2OCOc2c1	Sesamol	C7H6O3	LUSZGTFNYDARNI-UHFFFAOYSA-N	InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2	138.121				cas	533-31-3;	;kegg	C10832;	;knapsack	C00002673;	;formula	C7H6O3
chebi:51105				Fluo-5N		C35H27F2N3O15	OC(=O)CN(CC(O)=O)c1ccc(cc1OCCOc1cc(ccc1N(CC(O)=O)CC(O)=O)[N+]([O-])=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12	InChI=1S/C35H27F2N3O15/c36-21-9-19-27(11-25(21)41)55-28-12-26(42)22(37)10-20(28)35(19)17-1-3-23(38(13-31(43)44)14-32(45)46)29(7-17)53-5-6-54-30-8-18(40(51)52)2-4-24(30)39(15-33(47)48)16-34(49)50/h1-4,7-12,41H,5-6,13-16H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)	767.59680	{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-nitrophenyl](carboxymethyl)amino}acetic acid	DFCRUBKUVOJCOV-UHFFFAOYSA-N				formula	C35H27F2N3O15
chebi:102232				2-[(3S,6aR,8S,10aR)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide		406.492	InChI=1S/C22H31FN2O4/c23-19-7-2-1-4-15(19)11-25-12-17(26)13-28-14-21-20(25)9-8-18(29-21)10-22(27)24-16-5-3-6-16/h1-2,4,7,16-18,20-21,26H,3,5-6,8-14H2,(H,24,27)/t17-,18-,20+,21-/m0/s1	C22H31FN2O4	C1CC(C1)NC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3CC4=CC=CC=C4F)O	LTCDBOWOUBSGLM-MMKMLUHNSA-N				lincs	LSM-13588;	;formula	C22H31FN2O4
chebi:113557				2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1,3-benzothiazole		C19H19N3O2S	353.440	BYHKGNWKJMGHGE-UHFFFAOYSA-N	C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC5=CC=CC=C5S4	InChI=1S/C19H19N3O2S/c1-2-4-18-15(3-1)20-19(25-18)22-9-7-21(8-10-22)12-14-5-6-16-17(11-14)24-13-23-16/h1-6,11H,7-10,12-13H2				lincs	LSM-24986;	;formula	C19H19N3O2S
chebi:114846				[4-(3-chlorophenyl)-1-piperazinyl]-(2,5-dimethyl-3-furanyl)methanone		InChI=1S/C17H19ClN2O2/c1-12-10-16(13(2)22-12)17(21)20-8-6-19(7-9-20)15-5-3-4-14(18)11-15/h3-5,10-11H,6-9H2,1-2H3	C17H19ClN2O2	CC1=CC(=C(O1)C)C(=O)N2CCN(CC2)C3=CC(=CC=C3)Cl	QWYINRZMJJWMTH-UHFFFAOYSA-N	318.799				lincs	LSM-26308;	;formula	C17H19ClN2O2
chebi:107837				4-[[2-(4-methyl-1-piperidinyl)-1,3-benzothiazol-6-yl]-oxomethyl]-1-piperazinecarboxylic acid ethyl ester		CCOC(=O)N1CCN(CC1)C(=O)C2=CC3=C(C=C2)N=C(S3)N4CCC(CC4)C	InChI=1S/C21H28N4O3S/c1-3-28-21(27)25-12-10-23(11-13-25)19(26)16-4-5-17-18(14-16)29-20(22-17)24-8-6-15(2)7-9-24/h4-5,14-15H,3,6-13H2,1-2H3	416.539	GAXAQCUOYOCDGP-UHFFFAOYSA-N	C21H28N4O3S				lincs	LSM-19214;	;formula	C21H28N4O3S
chebi:108542				N-(1,3-benzodioxol-5-yl)-2,3-diethyl-6-quinoxalinecarboxamide		CCC1=NC2=C(C=C(C=C2)C(=O)NC3=CC4=C(C=C3)OCO4)N=C1CC	C20H19N3O3	AHNRKXJEHDLKTF-UHFFFAOYSA-N	349.384	InChI=1S/C20H19N3O3/c1-3-14-15(4-2)23-17-9-12(5-7-16(17)22-14)20(24)21-13-6-8-18-19(10-13)26-11-25-18/h5-10H,3-4,11H2,1-2H3,(H,21,24)				lincs	LSM-19916;	;formula	C20H19N3O3
chebi:34677				diheptyl phthalate		Phthalic acid diheptyl ester	Di-n-Heptylphthalate	CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC	Heptyl phthalate	InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3	DHPP	JQCXWCOOWVGKMT-UHFFFAOYSA-N	Di-n-heptyl phthalate	362.50300	diheptyl benzene-1,2-dicarboxylate	C22H34O4	1,2-Benzenedicarboxylic acid diheptyl ester		chebi:35484		cas	3648-21-3;	;beilstein	2336623;	;kegg	C14575;	;pmid	19840837;	;formula	C22H34O4
chebi:81038				PS-6		Antibiotic PS 6	CC(C)[C@@H]1[C@H]2CC(SCCNC(C)=O)=C(N2C1=O)C(O)=O	C14H20N2O4S	InChI=1S/C14H20N2O4S/c1-7(2)11-9-6-10(21-5-4-15-8(3)17)12(14(19)20)16(9)13(11)18/h7,9,11H,4-6H2,1-3H3,(H,15,17)(H,19,20)/t9-,11-/m1/s1	312.38500	SUMQHCXEWHRKGG-MWLCHTKSSA-N		chebi:46633		cas	72615-19-1;	;kegg	C17371;	;formula	C14H20N2O4S
chebi:73655				Thr-Ala-Asp		L-threonyl-L-alanyl-L-aspartic acid	TAD	C11H19N3O7	C[C@@H](O)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(O)=O	T-A-D	InChI=1S/C11H19N3O7/c1-4(13-10(19)8(12)5(2)15)9(18)14-6(11(20)21)3-7(16)17/h4-6,8,15H,3,12H2,1-2H3,(H,13,19)(H,14,18)(H,16,17)(H,20,21)/t4-,5+,6-,8-/m0/s1	NJEMRSFGDNECGF-GCJQMDKQSA-N	305.28450	L-Thr-L-Ala-L-Asp		chebi:47923		formula	C11H19N3O7
chebi:110489				N-[(1S,3R,4aS,9aR)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC(=CC=C5)F	468.518	XOEUNFVLCGVFNC-HMMJVGNDSA-N	InChI=1S/C26H29FN2O5/c27-17-3-1-2-16(8-17)13-28-24(31)12-19-11-21-20-10-18(29-25(32)9-15-4-5-15)6-7-22(20)34-26(21)23(14-30)33-19/h1-3,6-8,10,15,19,21,23,26,30H,4-5,9,11-14H2,(H,28,31)(H,29,32)/t19-,21+,23+,26-/m1/s1	C26H29FN2O5				lincs	LSM-21936;	;formula	C26H29FN2O5
chebi:58341				UDP-L-arabinose(2-)		InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13?/m0/s1	uridine 5'-[3-(L-arabinopyranosyl) diphosphate]	O[C@H]1COC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O	534.25990	UDP-L-arabinose	C14H20N2O16P2	DQQDLYVHOTZLOR-OKQNPRBNSA-L	UDP-L-arabinose dianion				formula	C14H20N2O16P2
chebi:51399				circumcircumpyrene		983.03068	InChI=1S/C80H22/c1-5-27-15-35-19-31-9-10-32-21-37-17-29-7-3-25-14-26-4-8-30-18-38-22-34-12-11-33-20-36-16-28-6-2-24-13-23(1)39-43(27)57-51(35)61-47(31)48(32)63-53(37)59-45(29)41(25)56-42(26)46(30)60-54(38)64-50(34)49(33)62-52(36)58-44(28)40(24)55(39)65-67(57)75-71(61)73(63)77-69(59)66(56)70(60)78-74(64)72(62)76(68(58)65)79(75)80(77)78/h1-22H	NGMKMSWTTZJHFL-UHFFFAOYSA-N	c1cc2cc3cc4ccc5cc6cc7ccc8cc9ccc%10cc%11cc%12ccc%13cc%14cc%15ccc%16cc1c1c2c2c3c3c4c5c4c6c5c7c8c6c9c%10c7c%11c8c%12c%13c9c%14c%10c%15c%16c1c1c2c2c3c4c3c5c6c7c4c8c9c(c%101)c2c34	C80H22				formula	C80H22
chebi:79229				bhas#18		C[C@H](CCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	C17H32O7	348.43180	NJSZAOQCCDFSCR-DZGCXMPZSA-N	(3R,10R)-10-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxyundecanoic acid	InChI=1S/C17H32O7/c1-11(23-17-15(20)10-14(19)12(2)24-17)7-5-3-4-6-8-13(18)9-16(21)22/h11-15,17-20H,3-10H2,1-2H3,(H,21,22)/t11-,12+,13-,14-,15-,17-/m1/s1	3R-hydroxy-10R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-undecanoic acid		chebi:61355	chebi:25384		smid	bhas%2318%0D;	;cas	1355682-52-8;	;reaxys	22233412;	;formula	C17H32O7;	;pmid	23213209	22239548
chebi:53082				prostaglandin H2 1-ethanolamide		(5Z)-N-(2-hydroxyethyl)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enamide	prostamide H2	(5Z,13E,15S)-9alpha,11alpha-epidioxy-15-hydroxy-N-(2-hydroxyethyl)prosta-5,13-dien-1-amide	InChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20-16-21(19)28-27-20)10-7-4-5-8-11-22(26)23-14-15-24/h4,7,12-13,17-21,24-25H,2-3,5-6,8-11,14-16H2,1H3,(H,23,26)/b7-4-,13-12+/t17-,18+,19+,20-,21+/m0/s1	CCCCC[C@H](O)\\C=C\\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\\C=C/CCCC(=O)NCCO	GOUQZQORWGWEFM-WLOFLUCMSA-N	C22H37NO5	395.53290		chebi:26344	chebi:52640		formula	C22H37NO5
chebi:118537				N-[(3,5-difluorophenyl)methyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C22H24F2N2O6S/c1-31-19-4-2-3-5-21(19)33(29,30)26-18-7-6-17(32-20(18)13-27)11-22(28)25-12-14-8-15(23)10-16(24)9-14/h2-10,17-18,20,26-27H,11-13H2,1H3,(H,25,28)/t17-,18+,20+/m1/s1	C22H24F2N2O6S	COC1=CC=CC=C1S(=O)(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=CC(=C3)F)F	VAIOXDFGBLKFCW-HBFSDRIKSA-N	482.499		chebi:35358		lincs	LSM-29986;	;formula	C22H24F2N2O6S
chebi:107931				4-methyl-2-[(5-methyl-2-thiophenyl)methylideneamino]phenol		InChI=1S/C13H13NOS/c1-9-3-6-13(15)12(7-9)14-8-11-5-4-10(2)16-11/h3-8,15H,1-2H3	C13H13NOS	231.315	CC1=CC(=C(C=C1)O)N=CC2=CC=C(S2)C	WQCATVVBVTULPD-UHFFFAOYSA-N				lincs	LSM-19308;	;formula	C13H13NOS
chebi:84725				UDP-beta-L-rhamnose		InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6+,8-,9+,10+,11+,12+,13+,14+/m0/s1	C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O	Udp-beta-L-rhamnose	DRDCJEIZVLVWNC-SLBWPEPYSA-N	Uridine 5'-(trihydrogen diphosphate), mono(6-deoxy-beta-L-mannopyranosyl) ester	uridine 5'-[3-(beta-L-rhamnopyranosyl) dihydrogen diphosphate]	550.30240	C15H24N2O16P2		chebi:17454		cas	1955-26-6;	;kegg	C02199;	;pmid	1898019;	;formula	C15H24N2O16P2
chebi:130758				(2R)-2-[(4R,5R)-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		KBDYTXJNXXZTGD-VJQVOXFUSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	587.731	InChI=1S/C33H37N3O5S/c1-24-20-36(25(2)23-37)42(38,39)33-14-11-28(27-15-17-34-18-16-27)19-31(33)41-32(24)22-35(3)21-26-9-12-30(13-10-26)40-29-7-5-4-6-8-29/h4-19,24-25,32,37H,20-23H2,1-3H3/t24-,25-,32+/m1/s1	C33H37N3O5S		chebi:35618		lincs	LSM-42307;	;formula	C33H37N3O5S
chebi:114652				LSM-26114		ADVVHPUGRWNUCK-UHFFFAOYSA-N	391.461	InChI=1S/C24H25NO4/c1-15-20(23(27)29-14-16-8-5-4-6-9-16)22(19-10-7-11-28-19)21-17(25-15)12-24(2,3)13-18(21)26/h4-11,21-22H,12-14H2,1-3H3	C24H25NO4	CC1=C(C(C2C(=N1)CC(CC2=O)(C)C)C3=CC=CO3)C(=O)OCC4=CC=CC=C4		chebi:33308		lincs	LSM-26114;	;formula	C24H25NO4
chebi:2840				Aromatized C-1027 chromophore		COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[C@H]1COC(=O)C[C@H](N)c2cc(O)c(O[C@@H]3c4ccc1cc4C1=CC=C[C@]31OC1OC(C)(C)C(C(O)C1O)N(C)C)c(Cl)c2	846.276	InChI=1S/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/t28-,31-,34?,35?,37?,38+,41?,43+/m0/s1	SAWXMTQYIIZWNU-SLEFKVGVSA-N	Aromatized C-1027 chromophore	C43H44ClN3O13		chebi:25106		pdbechem	ROM;	;kegg	C11442;	;formula	C43H44ClN3O13
chebi:119942				4-[[(3-methoxyphenyl)-oxomethyl]amino]benzoic acid		COC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)C(=O)O	C15H13NO4	InChI=1S/C15H13NO4/c1-20-13-4-2-3-11(9-13)14(17)16-12-7-5-10(6-8-12)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)	RQVMZOVULUDLRS-UHFFFAOYSA-N	271.269		chebi:22702		lincs	LSM-31385;	;formula	C15H13NO4
chebi:2393				acetoacetyl-[acp]		acetoacetyl-[acyl-carrier protein]	117.14600	C4H5O2SR	CC(=O)CC(=O)S[*]	Acetoacetyl-[acyl-carrier protein]	Acetoacetyl-[acp]		chebi:84646		kegg	C05744;	;formula	C4H5O2SR
chebi:70032				3'-O-methylorobol		5,7,4'-trihydroxy-3'-methoxyisoflavone	ZMFBGWWGXBNJAC-UHFFFAOYSA-N	COc1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O	C16H12O6	InChI=1S/C16H12O6/c1-21-13-4-8(2-3-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3	5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one	300.26290		chebi:38756	chebi:38755		pmid	21265557;	;formula	C16H12O6;	;reaxys	4264882
chebi:81439				Istamycin A2		InChI=1S/C18H36N6O6/c1-22-7-9-4-5-10(19)17(29-9)30-16-11(20)6-12(28-3)14(15(16)26)24(2)13(25)8-23-18(21)27/h9-12,14-17,22,26H,4-8,19-20H2,1-3H3,(H3,21,23,27)/t9-,10+,11-,12-,14+,15+,16+,17+/m0/s1	C18H36N6O6	BBWHQSZBCQYJHR-JWYRXTSNSA-N	432.51500	CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC(N)=O)O1		chebi:51569		kegg	C17988;	;formula	C18H36N6O6
chebi:28141		chebi:5468	chebi:24381		glycogen (amylose chain)n		Glycogen amylose chain(n)	glycogen amylose chain	Glycogen amylose chain	glycogen amylose chain(n)	Glycogen amylose chain(n+3)	glycogen amylose chain(n+3)		chebi:24384		kegg	C05734
chebi:133147				Phe-Arg(1+)		C15H24N5O3	322.383	phenylalanylarginine(1+)	OZILORBBPKKGRI-RYUDHWBXSA-O	L-Phe-L-Arg(1+)	(2S)-5-{[azaniumyl(imino)methyl]amino}-2-{[(2S)-2-azaniumyl-3-phenylpropanoyl]amino}pentanoate	C(=O)([C@@H]([NH3+])CC1=CC=CC=C1)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N	L-phenylalanyl-L-arginine(1+)	FR(1+)	InChI=1S/C15H23N5O3/c16-11(9-10-5-2-1-3-6-10)13(21)20-12(14(22)23)7-4-8-19-15(17)18/h1-3,5-6,11-12H,4,7-9,16H2,(H,20,21)(H,22,23)(H4,17,18,19)/p+1/t11-,12-/m0/s1	phenylalanylarginine				formula	C15H24N5O3
chebi:81956				Dichlormid		C8H11Cl2NO	YRMLFORXOOIJDR-UHFFFAOYSA-N	208.08500	ClC(Cl)C(=O)N(CC=C)CC=C	InChI=1S/C8H11Cl2NO/c1-3-5-11(6-4-2)8(12)7(9)10/h3-4,7H,1-2,5-6H2		chebi:37622		cas	37764-25-3;	;kegg	C18782;	;formula	C8H11Cl2NO
chebi:117801				1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C28H43N5O6	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CNC	InChI=1S/C28H43N5O6/c1-17-15-33(18(2)16-34)27(35)23-13-22(30-28(36)31-26-20(4)32-39-21(26)5)10-11-24(23)38-19(3)9-7-8-12-37-25(17)14-29-6/h10-11,13,17-19,25,29,34H,7-9,12,14-16H2,1-6H3,(H2,30,31,36)/t17-,18+,19-,25+/m1/s1	545.672	OIOMLIQJBPNRTR-BBRCJUOPSA-N		chebi:24995		lincs	LSM-29250;	;formula	C28H43N5O6
chebi:122464				N-cyclohexyl-2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[oxo(propylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C18H31N3O4/c1-2-10-19-18(24)21-15-9-8-14(25-16(15)12-22)11-17(23)20-13-6-4-3-5-7-13/h8-9,13-16,22H,2-7,10-12H2,1H3,(H,20,23)(H2,19,21,24)/t14-,15-,16-/m1/s1	KRKFLLVHIFIBNR-BZUAXINKSA-N	353.457	CCCNC(=O)N[C@@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NC2CCCCC2	C18H31N3O4				lincs	LSM-33907;	;formula	C18H31N3O4
chebi:75750				isorhamnetin 3-O-beta-D-glucopyranoside		5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside	478.40290	InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1	C22H22O12	COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	CQLRUIIRRZYHHS-LFXZADKFSA-N		chebi:25401	chebi:22798		reaxys	1303772;	;formula	C22H22O12
chebi:108074				N-[4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl]acetamide		InChI=1S/C16H14N2O3/c1-10(19)17-12-8-6-11(7-9-12)16-18-15(20)13-4-2-3-5-14(13)21-16/h2-9,16H,1H3,(H,17,19)(H,18,20)	282.295	FLHCLUICGGJALC-UHFFFAOYSA-N	C16H14N2O3	CC(=O)NC1=CC=C(C=C1)C2NC(=O)C3=CC=CC=C3O2				lincs	LSM-19451;	;formula	C16H14N2O3
chebi:81190				Lotusine		D-(-)-Lotusine	COc1cc2[C@@H](Cc3ccc(O)cc3)[N+](C)(C)CCc2cc1O	(-)-Lotusine	314.39880	C19H24NO3	InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-18(22)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1	ZKTMLINFIQCERN-QGZVFWFLSA-O				kegg	C17567;	;formula	C19H24NO3
chebi:4636				diphenhydramine		O-benzhydryldimethylaminoethanol	alpha-(2-dimethylaminoethoxy)diphenylmethane	2-(benzhydryloxy)-N,N-dimethylethylamine	2-diphenylmethoxy-N,N-demthylethanamine	255.35470	difenhidramina	diphenhydraminum	beta-dimethylaminoethyl benzhydryl ether	2-(diphenylmethoxy)-N,N-dimethylethanamine	CN(C)CCOC(c1ccccc1)c1ccccc1	N-(2-(diphenylmethoxy)ethyl)-N,N-dimethylamine	beta-dimethylaminoethanol diphenylmethyl ether	diphenhydramine	InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3	C17H21NO	ZZVUWRFHKOJYTH-UHFFFAOYSA-N		chebi:25698		wikipedia	Diphenhydramine;	;beilstein	1914136;	;pdbechem	2PM;	;kegg	C14015	D02419	D00300;	;hmdb	HMDB01927;	;formula	C17H21NO;	;drugbank	DB01075;	;cas	58-73-1;	;patent	US2427878	US2421714;	;lincs	LSM-5581
chebi:121552				3-[3-[(2-acetamido-4-oxo-5-thiazolylidene)methyl]-2,5-dimethyl-1-pyrrolyl]benzoic acid		CC1=CC(=C(N1C2=CC=CC(=C2)C(=O)O)C)C=C3C(=O)N=C(S3)NC(=O)C	InChI=1S/C19H17N3O4S/c1-10-7-14(9-16-17(24)21-19(27-16)20-12(3)23)11(2)22(10)15-6-4-5-13(8-15)18(25)26/h4-9H,1-3H3,(H,25,26)(H,20,21,23,24)	C19H17N3O4S	UNSGQWFLWHHHQO-UHFFFAOYSA-N	383.423				lincs	LSM-32995;	;formula	C19H17N3O4S
chebi:28260		chebi:5256	chebi:24162	chebi:33933		galactose		Galactose	C6H12O6	Gal	Galaktose	galacto-hexose	galactose		chebi:33917		wikipedia	Galactose;	;cas	26566-61-0;	;kegg	C01582;	;formula	C6H12O6
chebi:47311				2-chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)adenine		WDDPHFBMKLOVOX-AYQXTPAHSA-N	2-CHLORO-9-(2-DEOXY-2-FLUORO-B -D-ARABINOFURANOSYL)-9H-PURIN-6-AMINE	InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1	[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c(nc(Cl)nc23)N([H])[H])[C@@]([H])(F)[C@]1([H])O[H]	C10H11ClFN5O3	303.67734	2-chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-9H-purin-6-amine		chebi:26394		pdbechem	CFB;	;formula	C10H11ClFN5O3
chebi:127750				(2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile		C20H24N2O3	InChI=1S/C20H24N2O3/c1-25-13-19(24)22-17(11-21)20(18(22)12-23)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h5,7-10,17-18,20,23H,2-4,6,12-13H2,1H3/t17-,18+,20-/m0/s1	COCC(=O)N1[C@@H]([C@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO	340.417	NSZKTJJQZYFHQH-NSHGMRRFSA-N				lincs	LSM-39307;	;formula	C20H24N2O3
chebi:73843				D-gamma-Glu-Gly		204.18060	InChI=1S/C7H12N2O5/c8-4(7(13)14)1-2-5(10)9-3-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)/t4-/m1/s1	D-gamma-glutamylglycine	C7H12N2O5	N-D-gamma-glutamylglycine	ACIJGUBIMXQCMF-SCSAIBSYSA-N	gamma-D-Glu-Gly	N[C@H](CCC(=O)NCC(O)=O)C(O)=O		chebi:46761		cas	6729-55-1;	;reaxys	1728208;	;formula	C7H12N2O5
chebi:126847				4-(dimethylamino)-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C35H54N4O7S/c1-25-13-16-30(17-14-25)47(43,44)38(7)23-33-26(2)22-39(27(3)24-40)35(42)31-21-29(36-34(41)12-10-19-37(5)6)15-18-32(31)46-28(4)11-8-9-20-45-33/h13-18,21,26-28,33,40H,8-12,19-20,22-24H2,1-7H3,(H,36,41)/t26-,27-,28-,33+/m1/s1	ZBIOHAJTVJFZBG-NPJKBUODSA-N	C35H54N4O7S	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C	674.893		chebi:24995		lincs	LSM-38410;	;formula	C35H54N4O7S
chebi:22318				alkanesulfonate		O3RS	alkanesulfonates	an alkanesulfonate		chebi:33554		kegg	C15521;	;metacyc	Alkanesulfonates;	;formula	O3RS
chebi:71523				\{[(1r,7r)-4-(4-acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0(2,6)]undec-1-yl]carbamoyloxy\}acetic acid		CC(=O)Nc1ccc(cc1)N1C(=O)C2[C@H]3CC[C@@](CC3)(NC(=O)OCC(O)=O)C2C1=O	429.42320	{[(1r,7r)-4-(4-acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0(2,6)]undec-1-yl]carbamoyloxy}acetic acid	C21H23N3O7	InChI=1S/C21H23N3O7/c1-11(25)22-13-2-4-14(5-3-13)24-18(28)16-12-6-8-21(9-7-12,17(16)19(24)29)23-20(30)31-10-15(26)27/h2-5,12,16-17H,6-10H2,1H3,(H,22,25)(H,23,30)(H,26,27)/t12-,16?,17?,21-	WBCOLMYVEBTZOA-BYGYDQHBSA-N		chebi:35356	chebi:23003	chebi:22160		pmid	9506942;	;formula	C21H23N3O7
chebi:75099				1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine		PS(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))	PS(38:5)	810.04870	Phosphatidylserine(18:1omega9/20:4omega6)	1-Oleoyl-2-arachidonoyl-sn-glycero-3-phosphoserine	1-C18:1(omega-9)-2-C20:4(omega-6)-phosphatidylserine	O-(hydroxy{(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy}phosphoryl)-cis-serine	C44H76NO10P	Phosphatidylserine(38:5)	PS(18:1omega9/20:4omega6)	Phosphatidylserine(18:1/20:4)	1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycero-3-phosphoserine	PS(18:1/20:4)	InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,40-41H,3-10,12,14-16,20,23,25-27,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,19-17-,21-18-,24-22-,30-28-/t40-,41+/m1/s1	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	1-(9Z)-octadecenoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho-L-serine	PVENTVZLUAWWEI-OXBTWZGPSA-N		chebi:11750		hmdb	HMDB12394;	;formula	C44H76NO10P;	;lipid_maps_instance	LMGP03010879
chebi:6125				Ketobemidone		CCC(=O)C1(CCN(C)CC1)c1cccc(O)c1	247.333	Ketobemidone	InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3	ALFGKMXHOUSVAD-UHFFFAOYSA-N	C15H21NO2				cas	469-79-4;	;kegg	D08100	C11792;	;formula	C15H21NO2
chebi:67341				Veraguamide K		LUHSXKWLOOLDHE-WZBRKTEESA-N	C39H65BrN4O9	CCOC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@H](O)CCCC#CBr)C(C)C)[C@@H](C)CC	InChI=1S/C39H65BrN4O9/c1-13-26(9)33(37(49)44-22-18-19-28(44)35(47)42(11)31(24(5)6)38(50)52-14-2)53-39(51)32(25(7)8)43(12)36(48)30(23(3)4)41-34(46)27(10)29(45)20-16-15-17-21-40/h23-33,45H,13-16,18-20,22H2,1-12H3,(H,41,46)/t26-,27-,28-,29+,30-,31-,32-,33-/m0/s1	813.85900		chebi:23643		pmid	21488639;	;formula	C39H65BrN4O9
chebi:119986				3-(4-methoxyphenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide		XIJKEYVMOYKQGK-UHFFFAOYSA-N	InChI=1S/C19H21N3OS/c1-13-4-6-14(7-5-13)17-12-18(22(21-17)19(24)20-2)15-8-10-16(23-3)11-9-15/h4-11,18H,12H2,1-3H3,(H,20,24)	CC1=CC=C(C=C1)C2=NN(C(C2)C3=CC=C(C=C3)OC)C(=S)NC	339.456	C19H21N3OS		chebi:51683		lincs	LSM-31429;	;formula	C19H21N3OS
chebi:27751		chebi:18692	chebi:347		(R)-norcoclaurine		(R)-norcoclaurine	(R)-Norcoclaurine	271.31112	C16H17NO3	(+)-Demethylcoclaurine	6,7-Dihydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline	6,7-dihydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline	Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc23)cc1	(+)-demethylcoclaurine	WZRCQWQRFZITDX-CQSZACIVSA-N	(1R)-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol	InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m1/s1				cas	106032-53-5;	;kegg	C06347;	;knapsack	C00001846;	;formula	C16H17NO3
chebi:119716				N-[[(2R,3S)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(2-pyridinyl)acetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@H]1CN(C)C(=O)CC4=CC=CC=N4)[C@@H](C)CO	UXOYYOHZEHALJU-BERHBOFZSA-N	C30H38N4O4	518.648	InChI=1S/C30H38N4O4/c1-21-18-34(22(2)20-35)30(37)26-15-24(13-12-23-9-5-4-6-10-23)17-32-29(26)38-27(21)19-33(3)28(36)16-25-11-7-8-14-31-25/h7-8,11,14-15,17,21-23,27,35H,4-6,9-10,16,18-20H2,1-3H3/t21-,22-,27-/m0/s1		chebi:35618		lincs	LSM-31160;	;formula	C30H38N4O4
chebi:76392				(3R,15Z)-3-hydroxytetracosenoyl-CoA(4-)		C45H76N7O18P3S	(3R)-hydroxy-(15Z)-tetracosenoyl-CoA	(R)-3-hydroxy-(15Z)-tetracosenoyl-coenzyme A(4-)	(3R,15Z)-3-hydroxytetracosenoyl-coenzyme A(4-)	CCCCCCCC\\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,15Z)-3-hydroxytetracos-15-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(R)-3-OH-C24:1(omega-9)-CoA(4-)	InChI=1S/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h11-12,31-34,38-40,44,53,56-57H,4-10,13-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b12-11-/t33-,34-,38-,39-,40+,44-/m1/s1	SOQFCYAWKYIIHN-DQUKXGFZSA-J	(R)-3-hydroxy-(15Z)-tetracosenoyl-CoA(4-)	1128.10700		chebi:84948	chebi:57319	chebi:65102		formula	C45H76N7O18P3S
chebi:133849				6,8-difluoro-4-methylumbelliferyl phosphate (2-)		C1(=C(C(=CC2=C1OC(C=C2C)=O)F)OP([O-])([O-])=O)F	290.114	DZANYXOTJVLAEE-UHFFFAOYSA-L	InChI=1S/C10H7F2O6P/c1-4-2-7(13)17-9-5(4)3-6(11)10(8(9)12)18-19(14,15)16/h2-3H,1H3,(H2,14,15,16)/p-2	6,8-difluoro-4-methyl-2-oxo-2H-chromen-7-yl phosphate	6,8-difluoro-4-methylumbelliferyl phosphate	DiFMUP(2-)	C10H5F2O6P				pmid	15155950	10452797;	;formula	C10H5F2O6P
chebi:130220				(2R,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		LOVFADHEILTMJX-XHSDSOJGSA-N	C16H18N2O	InChI=1S/C16H18N2O/c17-9-14-16(15(10-19)18-14)13-7-5-12(6-8-13)11-3-1-2-4-11/h3,5-8,14-16,18-19H,1-2,4,10H2/t14-,15+,16-/m0/s1	C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@H]3C#N)CO	254.328				lincs	LSM-41769;	;formula	C16H18N2O
chebi:65846				20-epi-bryonolic acid		456.70030	InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21-,22+,23-,26+,27-,28+,29+,30-/m0/s1	[H][C@@]12CCC3=C(CC[C@@]4(C)[C@]5([H])C[C@](C)(CC[C@]5(C)CC[C@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C	BHVJSLPLFOAMEV-UHIFYLTQSA-N	C30H48O3	(2S,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-2-carboxylic acid		chebi:35868		pmid	12482456	18310955;	;formula	C30H48O3;	;reaxys	8176385
chebi:132102				buspirone(1+)		C=1N=C(N=CC1)N2CC[NH+](CC2)CCCCN3C(CC4(CC3=O)CCCC4)=O	1-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl]-4-(pyrimidin-2-yl)piperazin-1-ium	C21H32N5O2	QWCRAEMEVRGPNT-UHFFFAOYSA-O	InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2/p+1	386.512				formula	C21H32N5O2
chebi:72918				cardiolipin 76:12(2-)		C85H140O17P2	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	1495.9584	CL 76:12		chebi:62237		pmid	18373617	18454555	16449763	18703489;	;formula	C85H140O17P2
chebi:99503				(3S,6aS,8R,10aS)-3-hydroxy-N-(2-methoxyphenyl)-8-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		COC1=CC=CC=C1NC(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)NCCC4=CC=NC=C4)O	InChI=1S/C26H34N4O6/c1-34-23-5-3-2-4-21(23)29-26(33)30-15-19(31)16-35-17-24-22(30)7-6-20(36-24)14-25(32)28-13-10-18-8-11-27-12-9-18/h2-5,8-9,11-12,19-20,22,24,31H,6-7,10,13-17H2,1H3,(H,28,32)(H,29,33)/t19-,20+,22-,24+/m0/s1	C26H34N4O6	498.572	YKBSBMDVZJDWJN-JXKFMYIUSA-N				lincs	LSM-10882;	;formula	C26H34N4O6
chebi:92753				3-(trifluoromethyl)benzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		DVKLTRZHIPWHIV-UHFFFAOYSA-N	C24H15F3N2O3S	468.450	C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CC(=CC=C4)C(F)(F)F	InChI=1S/C24H15F3N2O3S/c25-24(26,27)18-10-5-9-17(15-18)22(30)31-13-3-4-14-33-23-29-28-21(32-23)20-12-6-8-16-7-1-2-11-19(16)20/h1-2,5-12,15H,13-14H2				lincs	LSM-2948;	;formula	C24H15F3N2O3S
chebi:88459				14,15-DiHETE		(+/-)-14,15-dihydroxy-5Z,8Z,11Z,17Z-eicosatetraenoic acid	(+/-)-14,15-dihydroxy-5Z,8Z,11Z,17Z-eicosatetraenoate	InChI=1S/C20H32O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,12-3-,13-10-	C20H32O4	336.466	C(CCC/C=C\\C/C=C\\C/C=C\\CC(C(C/C=C\\CC)O)O)(=O)O	BLWCDFIELVFRJY-QXBXTPPVSA-N	(5Z,8Z,11Z,17Z)-14,15-dihydroxyicosa-5,8,11,17-tetraenoic acid		chebi:26208	chebi:24654		hmdb	HMDB10204;	;pmid	18953024;	;formula	C20H32O4
chebi:131414				13-methylpentadecanoic acid		C15:0-13-methyl	WWASUAHHCLARMF-UHFFFAOYSA-N	Anteisopalmitic acid	InChI=1S/C16H32O2/c1-3-15(2)13-11-9-7-5-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)	13-methylpentadecanoic acid	256.425	C(CCCCCCC(CC)C)CCCCC(O)=O	C16H32O2		chebi:15904	chebi:26607	chebi:62499		cas	20121-96-4;	;pmid	115510	23475189;	;formula	C16H32O2;	;reaxys	1707799
chebi:68310				vittatine Trifluoroacetic acid		Crinan-3-ol, 1,2-didehydro-, (3beta,5alpha,13beta,19alpha)- Trifluoroacetic acid	OC(=O)C(F)(F)F.[H][C@]12C[C@H](O)C=C[C@@]11CCN2Cc2cc3OCOc3cc12	RNFWKMVEAZEOII-KFXFNPATSA-N	InChI=1S/C16H17NO3.C2HF3O2/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13;3-2(4,5)1(6)7/h1-2,5,7,11,15,18H,3-4,6,8-9H2;(H,6,7)/t11-,15+,16+;/m1./s1	C18H18F3NO5	385.33440				cas	510-69-0;	;kegg	C12193;	;knapsack	C00024446;	;pmid	21314165;	;formula	C18H18F3NO5
chebi:77033				14-hydroxymyristate		omega-hydroxymyristate	omega-hydroxytetradecanoate	243.36290	JOSXCARTDOQGLV-UHFFFAOYSA-M	14-hydroxytetradecanoate	C14H27O3	InChI=1S/C14H28O3/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(16)17/h15H,1-13H2,(H,16,17)/p-1	14-OH-C14:0(1-)	OCCCCCCCCCCCCCC([O-])=O		chebi:76307	chebi:57560		reaxys	22440361;	;formula	C14H27O3
chebi:128869				[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(phenylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-(3-pyridinyl)methanone		468.548	C28H28N4O3	InChI=1S/C28H28N4O3/c1-35-21-9-10-22-23(12-21)30-26-24(15-33)32(27(34)20-8-5-11-29-13-20)18-28(25(22)26)16-31(17-28)14-19-6-3-2-4-7-19/h2-13,24,30,33H,14-18H2,1H3/t24-/m1/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)CC5=CC=CC=C5)C(=O)C6=CN=CC=C6)CO	LGSDFNLODLFSRV-XMMPIXPASA-N				lincs	LSM-40421;	;formula	C28H28N4O3
chebi:63935				cyclazosin hydrochloride		InChI=1S/C23H27N5O4.ClH/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18;/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26);1H/t16-,17+;/m0./s1	C23H28ClN5O4	Cl.[H][C@]12CCCC[C@@]1([H])N(CCN2C(=O)c1ccco1)c1nc(N)c2cc(OC)c(OC)cc2n1	SKDIDWRQDBIQBS-MCJVGQIASA-N	473.95300	[(4aR,8aS)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)octahydroquinoxalin-1(2H)-yl](2-furyl)methanone hydrochloride				reaxys	10227786;	;formula	C23H28ClN5O4
chebi:48963				(E)-1,1'-azobis(N,N-dimethylformamide)		InChI=1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3/b8-7+	VLSDXINSOMDCBK-BQYQJAHWSA-N	C6H12N4O2	CN(C)C(=O)\\N=N\\C(=O)N(C)C	172.18524	(E)-N,N,N',N'-tetramethyldiazene-1,2-dicarboxamide		chebi:48958		beilstein	2209800;	;formula	C6H12N4O2
chebi:106172				1-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)NC3=CC=CC=C3OC)[C@@H](C)CO	HYQDYNVKVXEYDN-VWKPWSFCSA-N	InChI=1S/C23H30BrN3O6S/c1-15-12-27(16(2)14-28)34(30,31)22-10-9-17(24)11-20(22)33-21(15)13-26(3)23(29)25-18-7-5-6-8-19(18)32-4/h5-11,15-16,21,28H,12-14H2,1-4H3,(H,25,29)/t15-,16+,21-/m1/s1	C23H30BrN3O6S	556.471				lincs	LSM-17533;	;formula	C23H30BrN3O6S
chebi:61080		chebi:69482		romidepsin		NSC-630176	Antibiotic FR 901228	InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1	romidepsinum	romidepsin	540.69600	romidepsina	C\\C=C1/NC(=O)[C@H]2CSSCC\\C=C\\[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C	FK228	(1S,4S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone	Chromadax	OHRURASPPZQGQM-GCCNXGTGSA-N	FR901228	C24H36N4O6S2	Istodax	romidepsine		chebi:35489	chebi:35213		wikipedia	Romidepsin;	;kegg	D06637;	;formula	C24H36N4O6S2;	;cas	128517-07-7;	;reaxys	6854221;	;pmid	8175483	21110829	18205373	20645688	7513682
chebi:74550				1-linolenoyl-2-oleoyl-sn-glycero-3-phosphate(2-)		CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC)COP([O-])([O-])=O	C39H67O8P	1-(9Z,12Z,15Z)-octadecatrienoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate(2-)	InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,37H,3-4,6,8-10,12,14-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b7-5-,13-11-,19-17-,20-18-/t37-/m1/s1	LXKCDRKFJMBKAN-DEXHSTLTSA-L	1-(9Z,12Z,15Z)-octadecatrienoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate	1-C18:3(omega-3)-2-C18:1(omega-9)-phosphatidate	694.91820	(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl phosphate		chebi:58608		formula	C39H67O8P
chebi:30848		chebi:15290		urate(1-)		uric acid, ion(1-)	167.10248	uric acid monoanion	7,9-dihydro-1H-purine-2,6,8(3H)-trione, ion(1-)	C5H3N4O3		chebi:46818		cas	3106-08-9;	;formula	C5H3N4O3
chebi:116227				acetic acid (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) ester		CC(=O)OC1=CC2=C(C=C1)OCC3=CC=CC=C3C2=O	268.265	InChI=1S/C16H12O4/c1-10(17)20-12-6-7-15-14(8-12)16(18)13-5-3-2-4-11(13)9-19-15/h2-8H,9H2,1H3	RNFDQFXMAXHPKE-UHFFFAOYSA-N	C16H12O4				lincs	LSM-27682;	;formula	C16H12O4
chebi:28550		chebi:4090	chebi:20896		D-alanyllipoteichoic acid		6098.795	D-alanyl-lipoteichoic acid	(D-Ala1->2Gro-1-P)25->6Glc-alpha1->2Glc-alpha1->3acyl2Gro	C[C@@H](N)C(=O)O[C@@H](CO)COP(O)(=O)OC[C@@H](COP(O)(=O)OC[C@@H](COP(O)(=O)OC[C@@H](COP(O)(=O)OC[C@@H](COP(O)(=O)OC[C@@H](COP(O)(=O)OC[C@@H](COP(O)(=O)OC[C@@H](COP(O)(=O)OC[C@@H](COP(O)(=O)OC[C@@H](COP(O)(=O)OC[C@@H](COP(O)(=O)OC[C@@H](COP(O)(=O)OC[C@@H](COP(O)(=O)OC[C@@H](COP(O)(=O)OC[C@@H](COP(O)(=O)OC[C@@H](COP(O)(=O)OC[C@@H](COP(O)(=O)OC[C@@H](COP(O)(=O)OC[C@@H](COP(O)(=O)OC[C@@H](COP(O)(=O)OC[C@@H](COP(O)(=O)OC[C@@H](COP(O)(=O)OC[C@@H](COP(O)(=O)OC[C@@H](COP(O)(=O)OC[C@@H](COP(O)(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OCC(COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)[C@@H](C)N)OC(=O)[C@@H](C)N)OC(=O)[C@@H](C)N)OC(=O)[C@@H](C)N)OC(=O)[C@@H](C)N)OC(=O)[C@@H](C)N)OC(=O)[C@@H](C)N)OC(=O)[C@@H](C)N)OC(=O)[C@@H](C)N)OC(=O)[C@@H](C)N)OC(=O)[C@@H](C)N)OC(=O)[C@@H](C)N)OC(=O)[C@@H](C)N)OC(=O)[C@@H](C)N)OC(=O)[C@@H](C)N)OC(=O)[C@@H](C)N)OC(=O)[C@@H](C)N)OC(=O)[C@@H](C)N)OC(=O)[C@@H](C)N)OC(=O)[C@@H](C)N)OC(=O)[C@@H](C)N)OC(=O)[C@@H](C)N)OC(=O)[C@@H](C)N)OC(=O)[C@@H](C)N	D-Alanyl-lipoteichoic acid	C167H326N25O165P25R2				kegg	C06043;	;formula	C167H326N25O165P25R2
chebi:113032				2-[[4-(2,5-dimethylphenyl)-5-(2-methyl-3-furanyl)-1,2,4-triazol-3-yl]thio]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide		CC1=CC(=C(C=C1)C)N2C(=NN=C2SCC(=O)NC3=NN=C(S3)C)C4=C(OC=C4)C	RQOHWYYMMAZHPG-UHFFFAOYSA-N	440.545	C20H20N6O2S2	InChI=1S/C20H20N6O2S2/c1-11-5-6-12(2)16(9-11)26-18(15-7-8-28-13(15)3)23-25-20(26)29-10-17(27)21-19-24-22-14(4)30-19/h5-9H,10H2,1-4H3,(H,21,24,27)				lincs	LSM-24442;	;formula	C20H20N6O2S2
chebi:17990		chebi:14449	chebi:14448	chebi:18978	chebi:5907	chebi:24805	chebi:5906		1-O-(indol-3-ylacetyl)-beta-D-glucose		337.32460	Indole-3-acetyl-beta-1-D-glucose	1-O-(indole-3-acetyl)-beta-1-D-glucose	1-O-Indol-3-ylacetylglucose	1-O-Indol-3-ylacetyl-beta-D-glucose	Indole-3-acetyl-beta-1-D-glucoside	InChI=1S/C16H19NO7/c18-7-11-13(20)14(21)15(22)16(23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14+,15-,16+/m1/s1	C16H19NO7	Iaa-glucose	OC[C@H]1O[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O	beta-D-glucopyranose, 1-(1H-indole-3-acetate)	1-O-(indol-3-ylacetyl)-beta-D-glucose	HHDMMUWDSFASNB-JZYAIQKZSA-N	1-O-(Indol-3-yl)acetyl-beta-D-glucose	indole-3-acetic acid beta-D-glucoside	1-O-(1H-indol-3-ylacetyl)-beta-D-glucopyranose		chebi:64633		beilstein	496559;	;cas	19817-95-9;	;kegg	C04197;	;formula	C16H19NO7
chebi:112233				LSM-23645		InChI=1S/C23H21N5O3S/c1-3-28-19-10-9-14(22(30)31-4-2)11-18(19)27-23(28)32-13-20(29)15(12-24)21-25-16-7-5-6-8-17(16)26-21/h5-11,15H,3-4,13H2,1-2H3,(H,25,26)	CCN1C2=C(C=C(C=C2)C(=O)OCC)N=C1SCC(=O)C(C#N)C3=NC4=CC=CC=C4N3	ZGCHXKGYNHECBU-UHFFFAOYSA-N	447.511	C23H21N5O3S				lincs	LSM-23645;	;formula	C23H21N5O3S
chebi:128507				(6S,7R,8R)-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		484.519	COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F	UHEZHVIWXIFSSE-FULLSBAXSA-N	C29H25FN2O4	InChI=1S/C29H25FN2O4/c1-36-24-14-6-20(7-15-24)3-2-19-4-8-21(9-5-19)28-25-16-31(17-27(34)32(25)26(28)18-33)29(35)22-10-12-23(30)13-11-22/h4-15,25-26,28,33H,16-18H2,1H3/t25-,26+,28-/m1/s1				lincs	LSM-40061;	;formula	C29H25FN2O4
chebi:82500				Nithiazide		216.21800	FQSUTLQHSDLLAN-UHFFFAOYSA-N	InChI=1S/C6H8N4O3S/c1-2-7-5(11)9-6-8-3-4(14-6)10(12)13/h3H,2H2,1H3,(H2,7,8,9,11)	CCNC(=O)Nc1ncc(s1)[N+]([O-])=O	C6H8N4O3S				cas	139-94-6;	;kegg	C19468;	;formula	C6H8N4O3S
chebi:35535				(25R)-5beta-spirostan		400.63706	[H][C@@]1(C)CC[C@@]2(OC1)O[C@@]1([H])C[C@@]3([H])[C@]4([H])CC[C@]5([H])CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C	INLFWQCRAJUDCR-TYGTVKRDSA-N	InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1	C27H44O2	(25R)-5beta-spirostan		chebi:20675		beilstein	90419;	;formula	C27H44O2
chebi:118194				1-(4-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]urea		InChI=1S/C19H26FN3O5/c20-13-1-3-14(4-2-13)21-19(26)22-16-6-5-15(28-17(16)12-24)11-18(25)23-7-9-27-10-8-23/h1-4,15-17,24H,5-12H2,(H2,21,22,26)/t15-,16+,17-/m1/s1	C1C[C@@H]([C@H](O[C@H]1CC(=O)N2CCOCC2)CO)NC(=O)NC3=CC=C(C=C3)F	C19H26FN3O5	SFXBWBNLRUAJJR-IXDOHACOSA-N	395.426				lincs	LSM-29643;	;formula	C19H26FN3O5
chebi:85355				CDP-1,2-dilinoleoyl-sn-glycerol(2-)		ZANLCKMSXQYNAA-YKWHDRSBSA-L	C48H79N3O15P2	1000.10060	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	InChI=1S/C48H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h11-14,17-20,35-36,40-41,45-47,54-55H,3-10,15-16,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-2/b13-11-,14-12-,19-17-,20-18-/t40-,41-,45-,46-,47-/m1/s1		chebi:58332		formula	C48H79N3O15P2
chebi:36408		chebi:20575		5-hydroxy-L-kynurenine		5-Hydroxy-L-kynurenine	InChI=1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)/t8-/m0/s1	224.21336	(2S)-2-amino-4-(2-amino-5-hydroxyphenyl)-4-oxobutanoic acid	N[C@@H](CC(=O)c1cc(O)ccc1N)C(O)=O	3-(2-amino-5-hydroxybenzoyl)-L-alanine	C10H12N2O4	OTDQYOVYQQZAJL-QMMMGPOBSA-N		chebi:2076	chebi:83822		kegg	C05651;	;formula	224.21336	C10H12N2O4
chebi:53036				heptadecaprenyl diphosphate		3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67-heptadecamethyloctahexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66-heptadecaen-1-yl trihydrogen diphosphate	InChI=1S/C85H140O7P2/c1-69(2)35-19-36-70(3)37-20-38-71(4)39-21-40-72(5)41-22-42-73(6)43-23-44-74(7)45-24-46-75(8)47-25-48-76(9)49-26-50-77(10)51-27-52-78(11)53-28-54-79(12)55-29-56-80(13)57-30-58-81(14)59-31-60-82(15)61-32-62-83(16)63-33-64-84(17)65-34-66-85(18)67-68-91-94(89,90)92-93(86,87)88/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67H,19-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68H2,1-18H3,(H,89,90)(H2,86,87,88)	1335.96440	ULBHNJNYJOQJSB-UHFFFAOYSA-N	C85H140O7P2	[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C		chebi:37531		formula	C85H140O7P2
chebi:125446				4-[2-(1-methyl-2-pyrrolidinyl)ethylthio]phenol		237.363	CN1CCCC1CCSC2=CC=C(C=C2)O	InChI=1S/C13H19NOS/c1-14-9-2-3-11(14)8-10-16-13-6-4-12(15)5-7-13/h4-7,11,15H,2-3,8-10H2,1H3	NVZGJSVPOOILDI-UHFFFAOYSA-N	C13H19NOS		chebi:35683		lincs	LSM-36937;	;formula	C13H19NOS
chebi:113806				N-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3CC3)[C@H](C)CO	OWJOIEFDHRCHNY-GSHUGGBRSA-N	499.567	InChI=1S/C25H36F3N3O4/c1-16-12-31(17(2)15-32)24(34)11-19-10-20(29-23(33)8-9-25(26,27)28)6-7-21(19)35-22(16)14-30(3)13-18-4-5-18/h6-7,10,16-18,22,32H,4-5,8-9,11-15H2,1-3H3,(H,29,33)/t16-,17+,22+/m0/s1	C25H36F3N3O4				lincs	LSM-25238;	;formula	C25H36F3N3O4
chebi:87514				ethyl 2-hexenoate		ethyl hex-2-enoate	InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3	SJRXWMQZUAOMRJ-UHFFFAOYSA-N	C8H14O2	CCCC=CC(=O)OCC	142.19560		chebi:78206		cas	1552-67-6;	;pmid	24518336;	;formula	C8H14O2;	;reaxys	1747234
chebi:86921				Phenylcoumaran biphenyl acetate		CCCC1=CC=2C(C)C(C3=CC(C=4C=C(C=C(C4OC(C)=O)OC)C5C(C)C=6C=C(CCC)C=C(C6O5)OC)=C(C(=C3)OC)OC(C)=O)OC2C(=C1)OC	C44H50O10	WEIJMKNPKMFDPK-UHFFFAOYSA-N	738.3403978	InChI=1S/C44H50O10/c1-11-13-27-15-31-23(3)39(53-41(31)35(17-27)47-7)29-19-33(43(51-25(5)45)37(21-29)49-9)34-20-30(22-38(50-10)44(34)52-26(6)46)40-24(4)32-16-28(14-12-2)18-36(48-8)42(32)54-40/h15-24,39-40H,11-14H2,1-10H3				formula	C44H50O10
chebi:133534				N-formyl-L-phenylalanine		InChI=1S/C10H11NO3/c12-7-11-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12)(H,13,14)/t9-/m0/s1	OHC-Phe-OH	(2S)-2-formamido-3-phenyl-propanoic acid	N-formyl-L-phenylalanine	N-Formyl-3-phenyl-L-alanine	N-formylphenylalanine	193.200	For-Phe	NSTPXGARCQOSAU-VIFPVBQESA-N	[H]C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O	C10H11NO3		chebi:77673		cas	13200-85-6;	;pdbechem	QPH;	;reaxys	2968785;	;formula	C10H11NO3
chebi:39476				3,2,3-tetramine		N,N'-bis(3-aminopropyl)-1,2-diaminoethane	N,N''-ethylenebis-1,3-propanediamine	InChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2	174.28724	N,N''-1,2-ethanediylbis-1,3-propanediamine	NCCCNCCNCCCN	1,5,8,12-tetraazadodecane	RXFCIXRFAJRBSG-UHFFFAOYSA-N	N,N'-di(3-aminopropyl)-1,2-ethylenediamine	C8H22N4	N(1'),N(3)-ethane-1,2-diyldipropane-1,3-diamine	N,N'-bis(gamma-aminopropyl)diaminoethane	N,N'-bis(3-aminopropyl)ethylenediamine				beilstein	2203748;	;cas	10563-26-5;	;gmelin	50630;	;formula	C8H22N4
chebi:28536		chebi:521	chebi:18919		3-hydroxyindolin-2-one		3-hydroxyindolin-2-one	C8H7NO2	3-hydroxyoxindole	OC1C(=O)Nc2ccccc12	3-hydroxy-1,3-dihydro-2H-indol-2-one	SGZFJWQQBHYNNF-UHFFFAOYSA-N	3-hydroxy-2-indolinone	149.14670	1,3-Dihydro-3-hydroxy-2H-indol-2-one	3-Hydroxy-indolin-2-one	InChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7,10H,(H,9,11)	Dioxindole		chebi:38459		beilstein	82628	131835;	;cas	61-71-2;	;kegg	C11130;	;reaxys	82628;	;formula	C8H7NO2
chebi:45855				(1R)-1,4-anhydro-1-(4-carbamoyl-1,3-thiazol-2-yl)-5-deoxy-D-ribitol		2-(1,5-DIDEOXYRIBOSE)-4-AMIDO-THIAZOLE	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])[H])[C@@]1([H])O[H])c1nc(c([H])s1)C(=O)N([H])[H]	InChI=1S/C9H12N2O4S/c1-3-5(12)6(13)7(15-3)9-11-4(2-16-9)8(10)14/h2-3,5-7,12-13H,1H3,(H2,10,14)/t3-,5-,6-,7-/m1/s1	FQKJMVYTLPKRQR-SHUUEZRQSA-N	244.26866	C9H12N2O4S	(1R)-1,4-anhydro-1-(4-carbamoyl-1,3-thiazol-2-yl)-5-deoxy-D-ribitol		chebi:48890		pdbechem	TIA;	;formula	C9H12N2O4S
chebi:16735		chebi:11984	chebi:1825	chebi:20360		2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-galactopyranose		4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate	459.38000	4-deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate	2-acetamido-2-deoxy-6-O-sulfo-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid	CC(=O)N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O	BUJZTFINDCQRGP-ZTVLJYEESA-N	InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1	C14H21NO14S		chebi:20361	chebi:79020		kegg	C04865;	;formula	C14H21NO14S
chebi:49007				D-citrulline		175.18584	InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m1/s1	(2R)-2-amino-5-(carbamoylamino)pentanoic acid	RHGKLRLOHDJJDR-SCSAIBSYSA-N	C6H13N3O3	N(5)-carbamoyl-D-ornithine	N[C@H](CCCNC(N)=O)C(O)=O	D-citrulline		chebi:18211		beilstein	1725415;	;formula	C6H13N3O3
chebi:75824				2,3-dioleoyl-sn-glycerol		AFSHUZFNMVJNKX-DSSVUWSHSA-N	C39H72O5	DG(0:0/18:1(omega-9)/18:1(omega-9))	620.98600	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC	(2R)-3-hydroxypropane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate	InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-/t37-/m1/s1	2,3-di-(9Z)-octadecenoyl-sn-glycerol	(R)-diolein		chebi:75945	chebi:75524		reaxys	1730456;	;formula	C39H72O5
chebi:28175		chebi:5209	chebi:21150		beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer		(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	disialoganglioside GD1b	Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer	1598.61750	II(3)(Neuaca2-8NeuAc)Gg4Cer	disialo GD1b	(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)2 (Cer)1	Gal(beta1-3)GalNAc(beta1-4)[NeuAc(alpha2-8)NeuAc(alpha2-3)]Gal(beta1-4)Glc(beta1-1)Cer	GD1b	ganglioside GD1b	beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO	Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)LacCer	C67H113N4O39R	Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta1-1Cer	II(3)Neu5Ac2GgOse4Cer		chebi:36543		kegg	C06141	G00115;	;formula	C67H113N4O39R;	;lipid_maps_instance	LMSP0601AQ00;	;cas	19553-76-5;	;pmid	24841627	27938	25748038	10949532	26050638	16341241	1371229	7693874	19726417	6204642	27485170	19221437	8857725	25867522;	;reaxys	10056853
chebi:72536				sphingomyelin 42:4		C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	808.6457844	SM(42:4)	SM 42:4	C47H89N2O6P	sphingomyelin(42:4)		chebi:64583		formula	C47H89N2O6P
chebi:75357				1-oleoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate		PA(18:1omega9/18:1omega7)	700.96590	Phosphatidic acid(36:2)	Phosphatidic acid(18:1omega9/18:1omega7)	PA(36:2)	C39H73O8P	1-(9Z)-octadecenoyl-2-(11Z)-octadecenoyl-sn-glycero-3-phosphate	1-oleoyl-2-(Z)-vaccenoyl-sn-glycero-3-phosphate	Phosphatidic acid(18:1/18:1)	PA(18:1(9Z)/18:1(11Z))	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCC\\C=C/CCCCCC	WXGVPSHYGAKQHX-YFPMXLMLSA-N	(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(phosphonooxy)propyl (9Z)-octadec-9-enoate	PA(18:1/18:1)	1-Oleoyl-2-vaccenoyl-sn-glycero-3-phosphate	InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,37H,3-13,15,18,20-36H2,1-2H3,(H2,42,43,44)/b16-14-,19-17-/t37-/m1/s1		chebi:29089		hmdb	HMDB07864;	;formula	C39H73O8P
chebi:109924				N-[[(2R,3R)-8-(3-cyclopentylprop-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-thiophenesulfonamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CS4)[C@@H](C)CO	545.717	VAEQCBKICRQYMW-NMMYMHLASA-N	C27H35N3O5S2	InChI=1S/C27H35N3O5S2/c1-19-16-30(20(2)18-31)27(32)23-14-22(11-6-10-21-8-4-5-9-21)15-28-26(23)35-24(19)17-29(3)37(33,34)25-12-7-13-36-25/h7,12-15,19-21,24,31H,4-5,8-10,16-18H2,1-3H3/t19-,20+,24+/m1/s1		chebi:35618		lincs	LSM-21351;	;formula	C27H35N3O5S2
chebi:16837		chebi:45218	chebi:21797	chebi:12622	chebi:7355	chebi:45255	chebi:30599		alpha-ribazole 5'-phosphate		ZMRGXEJKZPRBPJ-SYQHCUMBSA-N	Cc1cc2ncn([C@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2cc1C	358.28370	5,6-dimethyl-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole	alpha-ribazole 5'-phosphate	5,6-Dimethyl-1-alpha-D-ribofuranosylbenzimidazole 5'-phosphate	N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole	alpha-ribazole-5'-P	N(1)-(5-phosphoribosyl)-5,6-dimethylbenzimidazole	ALPHA-RIBAZOLE-5'-PHOSPHATE	alpha-Ribazole 5'-phosphate	C14H19N2O7P	InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13-,14+/m1/s1	PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2YLMETHYL] ESTER				beilstein	627989;	;pdbechem	RIC	RBZ;	;kegg	C04778;	;formula	C14H19N2O7P;	;cas	975-91-7;	;drugbank	DB02030
chebi:128270				(1R,2aR,8bR)-N-(2-fluorophenyl)-1-(hydroxymethyl)-2-[1-oxo-2-(3-pyridinyl)ethyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		C25H23FN4O3	InChI=1S/C25H23FN4O3/c26-18-8-2-3-9-19(18)28-25(33)29-14-21-24(17-7-1-4-10-20(17)29)22(15-31)30(21)23(32)12-16-6-5-11-27-13-16/h1-11,13,21-22,24,31H,12,14-15H2,(H,28,33)/t21-,22-,24+/m0/s1	446.474	C1[C@H]2[C@H]([C@@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4N1C(=O)NC5=CC=CC=C5F	DCPQWCYFROYRQR-WPFOTENUSA-N				lincs	LSM-39825;	;formula	C25H23FN4O3
chebi:40701				ALRESTATIN		ALRESTATIN	InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)	C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CC(=O)O	(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic acid	GCUCIFQCGJIRNT-UHFFFAOYSA-N	255.22560	C14H9NO4				lincs	LSM-2775;	;pdbechem	ALR;	;formula	C14H9NO4
chebi:55519				3-(5-benzyloxyindol-3-yl)pyruvic acid		OC(=O)C(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12	InChI=1S/C18H15NO4/c20-17(18(21)22)8-13-10-19-16-7-6-14(9-15(13)16)23-11-12-4-2-1-3-5-12/h1-7,9-10,19H,8,11H2,(H,21,22)	309.31600	3-[5-(benzyloxy)-1H-indol-3-yl]-2-oxopropanoic acid	C18H15NO4	JBEYDEWBSPTABU-UHFFFAOYSA-N		chebi:24810		beilstein	437194;	;formula	C18H15NO4
chebi:58446				13-hydroxylupaninium		[H][C@]12CCCC(=O)N1C[C@H]1C[C@@H]2C[NH+]2CC[C@H](O)C[C@]12[H]	JVYKIBAJVKEZSQ-RKQHYHRCSA-O	C15H25N2O2	13-hydroxylupanine	265.37120	InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/p+1/t10-,11-,12+,13-,14-/m1/s1	(6beta,7alpha,9alpha,13alpha)-13-hydroxyspartein-16-ium-2-one				formula	C15H25N2O2
chebi:95808				3-(2-fluorophenyl)-1-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		InChI=1S/C27H34FN3O5S/c1-5-6-7-10-21-13-14-26-24(15-21)36-25(19(2)16-31(20(3)18-32)37(26,34)35)17-30(4)27(33)29-23-12-9-8-11-22(23)28/h8-9,11-15,19-20,25,32H,5-6,16-18H2,1-4H3,(H,29,33)/t19-,20+,25-/m1/s1	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)NC3=CC=CC=C3F)C)[C@@H](C)CO	C27H34FN3O5S	ZRJLNIRQYSTGIF-OHUGHZGNSA-N	531.641				lincs	LSM-7187;	;formula	C27H34FN3O5S
chebi:15816		chebi:20917	chebi:12917	chebi:41855	chebi:4106		D-arginine		D-Arginine	C6H14N4O2	(2R)-2-amino-5-(carbamimidamido)pentanoic acid	InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m1/s1	D-arginine	N[C@H](CCCNC(N)=N)C(O)=O	D-Arginin	(2R)-2-amino-5-guanidinopentanoic acid	D-2-Amino-5-guanidinovaleric acid	(R)-2-amino-5-guanidinopentanoic acid	174.20100	ODKSFYDXXFIFQN-SCSAIBSYSA-N	DAR		chebi:16733	chebi:29016		beilstein	1725412;	;pdbechem	DAR;	;kegg	C00792;	;hmdb	HMDB03416;	;gmelin	364938;	;formula	C6H14N4O2;	;cas	157-06-2;	;drugbank	DB04027;	;reaxys	1725412;	;metacyc	CPD-220;	;pmid	22518022	15723827	15540275	16912865	19651461
chebi:73876				(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosa-7,10,13,16,19,21-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-coenzyme A	C45H70N7O18P3S	1122.06000	InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,31-32,34,38-40,44,56-57H,4,7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1	UQPANOGFYCZRAV-AFQBPCMKSA-N		chebi:15489	chebi:51006	chebi:33184		formula	C45H70N7O18P3S
chebi:133312				(RC,SS)-sulfoxaflor		277.268	C10H10F3N3OS	InChI=1S/C10H10F3N3OS/c1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h3-5,7H,1-2H3/t7-,18+/m1/s1	ZVQOOHYFBIDMTQ-MDTSDYNXSA-N	C=1(C=NC(=CC1)C(F)(F)F)[C@H]([S@@](C)(=NC#N)=O)C		chebi:133306		formula	C10H10F3N3OS
chebi:33450				orthoperiodate(4-)		[IO5(OH)](4-)	TWLXDPFBEPBAQB-UHFFFAOYSA-J	HIO6(4-)	hydrogen orthoperiodate	InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-4	223.90881	hydroxidopentaoxidoiodate(4-)	OI([O-])([O-])([O-])([O-])=O	HIO6				gmelin	324809;	;formula	HIO6
chebi:34037				1,2,3-trimethylbenzene		1,2,3-Trimethylbenzene	InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3	FYGHSUNMUKGBRK-UHFFFAOYSA-N	Cc1cccc(C)c1C	hemimellitol	Hemimellitene	C9H12	hemellitol	1,2,3-trimethylbenzene	120.19158		chebi:38641		wikipedia	1\,2\,3-Trimethylbenzene;	;cas	526-73-8;	;kegg	C14518;	;hmdb	HMDB59901;	;gmelin	326517;	;formula	C9H12;	;beilstein	1903410;	;pmid	1129786	9117193	23365607	10028199	22349896	11109746;	;reaxys	1903410
chebi:102971				LSM-14317		CN1C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N(CC4(CCCCC4)CC1=O)C)C#N)OC	NNLRSZHLKPFWRY-XWGVYQGASA-N	InChI=1S/C28H39N3O5/c1-30-18-24-23(34-3)11-10-21(36-24)12-15-35-26-20(17-29)8-7-9-22(26)27(33)31(2)19-28(16-25(30)32)13-5-4-6-14-28/h7-9,21,23-24H,4-6,10-16,18-19H2,1-3H3/t21-,23-,24-/m0/s1	C28H39N3O5	497.627		chebi:35618		lincs	LSM-14317;	;formula	C28H39N3O5
chebi:112373				1-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-nitrophenyl)urea		InChI=1S/C16H17N3O6/c1-23-13-7-5-11(19(21)22)9-12(13)18-16(20)17-10-4-6-14(24-2)15(8-10)25-3/h4-9H,1-3H3,(H2,17,18,20)	COC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)NC2=CC(=C(C=C2)OC)OC	C16H17N3O6	347.323	DQPSJZHROBMDGZ-UHFFFAOYSA-N		chebi:35618		lincs	LSM-23785;	;formula	C16H17N3O6
chebi:59407				alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap		Rhaalpha1-3Galalpha1-2(Abealpha1-3)Manalpha1-4Rhaalpha	alpha-L-Rha-(1->3)-alpha-D-Gal-(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha	RG(A)MR	C30H52O22	InChI=1S/C30H52O22/c1-7-10(33)4-11(34)27(45-7)51-24-16(37)13(6-32)48-30(49-22-9(3)44-26(43)19(40)18(22)39)25(24)52-29-21(42)23(15(36)12(5-31)47-29)50-28-20(41)17(38)14(35)8(2)46-28/h7-43H,4-6H2,1-3H3/t7-,8+,9+,10-,11-,12-,13-,14+,15+,16-,17-,18+,19-,20-,21-,22+,23+,24+,25+,26-,27-,28+,29-,30-/m1/s1	C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](O)C[C@H]1O	NYMMEMNZIHSXEZ-BLAKMWPASA-N	6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)-[3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose	alpha-L-rhamnosyl-(1->3)-alpha-D-galactosyl-(1->2)-[alpha-D-abequosyl-(1->3)]-alpha-D-mannosyl-(1->4)-alpha-L-rhamnose	alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)-[alpha-D-abequopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose	764.72070				pmid	1378926;	;formula	C30H52O22
chebi:99844				(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		555.693	C31H33N5O3S	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=NC=C4)C(=O)NCC5=CC=NC=C5	InChI=1S/C31H33N5O3S/c1-31(2,3)40(39)36-20-25-18-26(30(38)34-19-21-7-12-32-13-8-21)35-29(28(25)27(36)11-16-37)24-6-4-5-23(17-24)22-9-14-33-15-10-22/h4-10,12-15,17-18,27,37H,11,16,19-20H2,1-3H3,(H,34,38)/t27-,40-/m1/s1	VKWMOKPZZRMWDJ-KSTXALNGSA-N				lincs	LSM-11223;	;formula	C31H33N5O3S
chebi:96516				(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-2-[[methyl(5-pyrimidinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C25H33N5O3	InChI=1S/C25H33N5O3/c1-17(2)6-7-20-8-22-24(28-11-20)33-23(14-29(5)13-21-9-26-16-27-10-21)18(3)12-30(25(22)32)19(4)15-31/h8-11,16-19,23,31H,12-15H2,1-5H3/t18-,19-,23+/m0/s1	KVTAKNNJYPDOHV-SFYKDHMMSA-N	451.562	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)C)O[C@@H]1CN(C)CC3=CN=CN=C3)[C@@H](C)CO		chebi:35618		lincs	LSM-7895;	;formula	C25H33N5O3
chebi:35590				precocene III		7-ethoxy-6-methoxy-2,2-dimethyl-2H-chromene	ethoxyprecocene	7-ethoxyprecocene	InChI=1S/C14H18O3/c1-5-16-13-9-11-10(8-12(13)15-4)6-7-14(2,3)17-11/h6-9H,5H2,1-4H3	234.29092	7-ethoxy-6-methoxy-2,2-dimethylchromene	CCOc1cc2OC(C)(C)C=Cc2cc1OC	RFJPSAYWKBGVAW-UHFFFAOYSA-N	C14H18O3				beilstein	4184489;	;cas	65383-73-5;	;formula	C14H18O3
chebi:35852				transplatin		[H][N]([H])([H])[Pt](Cl)(Cl)[N]([H])([H])[H]	trans-platin	LXZZYRPGZAFOLE-UHFFFAOYSA-L	trans-Platinumdiammine dichloride	300.04452	trans-diamminedichloridoplatinum(II)	trans-Diamminedichloroplatinum	trans-diamminedichloroplatinum(II)	InChI=1S/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+2/p-2	trans-Platinum(II) diamminedichloride	trans-DDP	(SP-4-1)-diamminedichloroplatinum	Cl2H6N2Pt	trans-Dichlorodiammine platinum	(SP-4-1)-diamminedichloridoplatinum	trans-Platinum(II) ammonium chloride		chebi:51214		cas	14913-33-8;	;reaxys	11334149;	;gmelin	2520;	;formula	Cl2H6N2Pt;	;pmid	23664917	23584074	19945168	20459174	23770803	1855275
chebi:28718		chebi:21221	chebi:6174	chebi:40698		L-allothreonine		(2S,3S)-2-amino-3-hydroxybutanoic acid	ALLO-THREONINE	L-allo-Threonine	C4H9NO3	119.11920	L-Allothreonine	InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1	AYFVYJQAPQTCCC-HRFVKAFMSA-N	allo-L-threonine	C[C@H](O)[C@H](N)C(O)=O	L-allothreonine		chebi:38262		cas	28954-12-3;	;pdbechem	ALO;	;kegg	C05519;	;hmdb	HMDB04041;	;formula	C4H9NO3;	;beilstein	1721645;	;reaxys	1721645;	;pmid	15726349	17597243	9151955
chebi:104099				1-(tert-butylamino)-3-[(3-methyl-1H-indol-4-yl)oxy]-2-propanol		CC1=CNC2=C1C(=CC=C2)OCC(CNC(C)(C)C)O	XAIVBZMKIMCTMO-UHFFFAOYSA-N	276.375	InChI=1S/C16H24N2O2/c1-11-8-17-13-6-5-7-14(15(11)13)20-10-12(19)9-18-16(2,3)4/h5-8,12,17-19H,9-10H2,1-4H3	C16H24N2O2				lincs	LSM-15457;	;formula	C16H24N2O2
chebi:66975				phosphatidylcholine 44:4		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	GPCho(44:4)	phosphatidylcholine(44:4)	C52H96NO8P	PC(44:4)	893.68731	PC 44:4		chebi:57643		formula	C52H96NO8P
chebi:112144				3-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C26H35N3O5	InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-13-20(27-25(30)19-8-7-9-21(12-19)32-5)10-11-22(23)26(31)29(4)15-24(17)33-6/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18+,24-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C	VOXXDJJXVVGJRQ-RHGYRFJNSA-N	469.574		chebi:24995		lincs	LSM-23556;	;formula	C26H35N3O5
chebi:116855				2-[3-(2-methylphenyl)-4-oxo-2-thiazolidinylidene]propanedinitrile		InChI=1S/C13H9N3OS/c1-9-4-2-3-5-11(9)16-12(17)8-18-13(16)10(6-14)7-15/h2-5H,8H2,1H3	C13H9N3OS	CC1=CC=CC=C1N2C(=O)CSC2=C(C#N)C#N	JSJJZYVAUBHMLJ-UHFFFAOYSA-N	255.297				lincs	LSM-28305;	;formula	C13H9N3OS
chebi:28531		chebi:23329	chebi:3785		cob(I)yrinic acid a,c diamide		[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O	C45H61CoN6O12	936.93228	InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1	NKLHEMWEQJCPPF-OKJGWHJPSA-M	Cob(I)yrinic acid a,c-diamide	Cob(I)yrinate diamide	Cob(I)yrinate a,c diamide		chebi:48033		kegg	C06505;	;formula	C45H61CoN6O12
chebi:36778				(1R)-bornane-2,3-dione		166.21696	VNQXSTWCDUXYEZ-LDWIPMOCSA-N	C10H14O2	(1R)-(-)-camphorquinone	(1R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione	(1R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=O	InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m1/s1		chebi:34607		cas	10334-26-6;	;beilstein	3649451	2327696;	;gmelin	1006674;	;formula	C10H14O2
chebi:71354				norsolorinic acid anthrone		InChI=1S/C20H20O6/c1-2-3-4-5-13(22)18-14(23)8-11-6-10-7-12(21)9-15(24)16(10)19(25)17(11)20(18)26/h7-9,21,23-24,26H,2-6H2,1H3	CIFXLTLZYCPTJK-UHFFFAOYSA-N	C20H20O6	2-hexanoyl-1,3,6,8-tetrahydroxyanthracen-9(10H)-one	CCCCCC(=O)c1c(O)cc2Cc3cc(O)cc(O)c3C(=O)c2c1O	356.36920		chebi:3992		metacyc	CPD-12588;	;pmid	18403714	22452347	22069531	20332208	20348292;	;formula	C20H20O6;	;reaxys	22552812
chebi:20670				5beta-estrane		246.43080	GRXPVLPQNMUNNX-ARAZSQDJSA-N	InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13-,14-,15+,16+,17-,18-/m0/s1	[H][C@@]12CCCC[C@]1([H])[C@@]1([H])CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CC2	5beta-oestrane	C18H30	5beta-estrane	5beta-Oestran		chebi:23966		beilstein	2553601;	;formula	C18H30
chebi:7509				Neopine		COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@@H](O)CC=C35	299.365	InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17+,18+/m1/s1	NNDKZTBFZTWKLA-QISBLDNZSA-N	C18H21NO3	Neopine				cas	467-14-1;	;lincs	LSM-20936;	;kegg	C09594;	;knapsack	C00001893;	;formula	C18H21NO3
chebi:109008				4-[4-(3-bromophenyl)sulfonyl-1-piperazinyl]-7-chloroquinoline		C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)S(=O)(=O)C4=CC(=CC=C4)Br	466.780	InChI=1S/C19H17BrClN3O2S/c20-14-2-1-3-16(12-14)27(25,26)24-10-8-23(9-11-24)19-6-7-22-18-13-15(21)4-5-17(18)19/h1-7,12-13H,8-11H2	C19H17BrClN3O2S	PLXIPEBXLVKFAJ-UHFFFAOYSA-N				lincs	LSM-20406;	;formula	C19H17BrClN3O2S
chebi:127665				N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-[4-(2-thiazolyl)phenyl]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		UIWHTZIAIXNFGN-DGHZZKTQSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@H]1CN(C)CC5=CC=C(C=C5)C(=O)NC6=CC=CC=C6N)[C@H](C)CO	C40H42N6O5S	InChI=1S/C40H42N6O5S/c1-25-21-46(26(2)24-47)40(50)31-7-6-10-34(44-38(49)29-15-17-30(18-16-29)39-42-19-20-52-39)36(31)51-35(25)23-45(3)22-27-11-13-28(14-12-27)37(48)43-33-9-5-4-8-32(33)41/h4-20,25-26,35,47H,21-24,41H2,1-3H3,(H,43,48)(H,44,49)/t25-,26-,35+/m1/s1	718.866		chebi:22702		lincs	LSM-39222;	;formula	C40H42N6O5S
chebi:98014				(2R,3R,3aS,9bS)-2-N-cyclobutyl-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-1-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide		LYKIZZQLQMQPAT-PJIZGREPSA-N	InChI=1S/C26H31FN4O4/c1-14(2)28-26(35)31-22-18(19(13-32)23(31)24(33)29-15-6-5-7-15)12-30-21(22)11-10-17(25(30)34)16-8-3-4-9-20(16)27/h3-4,8-11,14-15,18-19,22-23,32H,5-7,12-13H2,1-2H3,(H,28,35)(H,29,33)/t18-,19-,22+,23-/m1/s1	C26H31FN4O4	CC(C)NC(=O)N1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC=CC=C4F)[C@H]([C@@H]1C(=O)NC5CCC5)CO	482.548				lincs	LSM-9393;	;formula	C26H31FN4O4
chebi:32512				L-histidinium(2+)		[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(O)=O	L-histidine dication	InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2/t5-/m0/s1	L-histidinium(2+)	C6H11N3O2	L-histidinediium	HNDVDQJCIGZPNO-YFKPBYRVSA-P	4-[(2S)-2-ammonio-2-carboxyethyl]-1H-imidazol-3-ium	157.17056		chebi:32532		gmelin	1151903;	;formula	C6H11N3O2
chebi:78040				13(S)-HPODE methyl ester		InChI=1S/C19H34O4/c1-3-4-12-15-18(23-21)16-13-10-8-6-5-7-9-11-14-17-19(20)22-2/h8,10,13,16,18,21H,3-7,9,11-12,14-15,17H2,1-2H3/b10-8-,16-13+/t18-/m0/s1	CCCCC[C@H](OO)\\C=C\\C=C/CCCCCCCC(=O)OC	C19H34O4	326.47090	methyl (9Z,11E,13S)-hydroperoxyoctadecadienoate	WWBBEXJQOOTEIL-QGWXGPBYSA-N	methyl (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate	1-O-methyl (9Z,11E,13S)-hydroperoxyoctadecadienoate		chebi:4986		reaxys	3555053;	;formula	C19H34O4
chebi:67481				ethyl lansiolate		MBFTWDFKACXAAV-XXYMEPQGSA-N	484.75350	CCOC(=O)CC[C@@]1(C)[C@@H](CC=C(C)[C@@H]1CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C)C(C)=C	C32H52O3	ethyl 3-[(1S,2S,6S)-2-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoate	InChI=1S/C32H52O3/c1-10-35-29(34)18-20-31(8)24(21(2)3)13-11-22(4)25(31)14-15-26-23(5)12-16-27-30(6,7)28(33)17-19-32(26,27)9/h11,24-28,33H,2,5,10,12-20H2,1,3-4,6-9H3/t24-,25-,26-,27-,28-,31-,32+/m0/s1		chebi:23990	chebi:35681		reaxys	21534275;	;formula	C32H52O3;	;pmid	21401117
chebi:88362				7-hydroxysecoisolariciresinol		378.417	VPDBTIFHPUYJJJ-HGUAOMBGSA-N	C20H26O7	InChI=1S/C20H26O7/c1-26-18-8-12(3-5-16(18)23)7-14(10-21)15(11-22)20(25)13-4-6-17(24)19(9-13)27-2/h3-6,8-9,14-15,20-25H,7,10-11H2,1-2H3/t14-,15-,20?/m0/s1	(2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol	C1=C(C(=CC=C1C([C@H]([C@@H](CC2=CC=C(C(=C2)OC)O)CO)CO)O)O)OC		chebi:51683		reaxys	9225754;	;formula	C20H26O7
chebi:52263				SNIR1 dye		InChI=1S/C34H36IN3O7S2.K/c1-7-38-27-16-14-23-24(18-22(46(40,41)42)19-28(23)47(43,44)45)32(27)34(4,5)30(38)12-10-8-9-11-29-33(2,3)25-17-21(36-31(39)20-35)13-15-26(25)37(29)6;/h8-19H,7,20H2,1-6H3,(H2-,36,39,40,41,42,43,44,45);/q;+1/p-1	XLULHJSYUDKHDI-UHFFFAOYSA-M	potassium 3-ethyl-2-[(1E,3E,5Z)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl]-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate	C34H35IKN3O7S2	827.79000	[K+].CC[N+]1=C(/C=C/C=C/C=C2\\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O	SNIR1	potassium (2E)-3-ethyl-2-[(2E,4E)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}penta-2,4-dien-1-ylidene]-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate				formula	C34H35IKN3O7S2
chebi:94109				4-[2-(2-phenyl-4-imidazo[1,2-a]benzimidazolyl)ethyl]morpholine		C1COCCN1CCN2C3=CC=CC=C3N4C2=NC(=C4)C5=CC=CC=C5	InChI=1S/C21H22N4O/c1-2-6-17(7-3-1)18-16-25-20-9-5-4-8-19(20)24(21(25)22-18)11-10-23-12-14-26-15-13-23/h1-9,16H,10-15H2	QLHMVYGKWXGVFG-UHFFFAOYSA-N	346.426	C21H22N4O				lincs	LSM-4716;	;formula	C21H22N4O
chebi:123241				3-(2-methoxyphenyl)-4-phenyl-1H-imidazole-2-thione		LCWBURIJWSVRGX-UHFFFAOYSA-N	C16H14N2OS	COC1=CC=CC=C1N2C(=CNC2=S)C3=CC=CC=C3	282.362	InChI=1S/C16H14N2OS/c1-19-15-10-6-5-9-13(15)18-14(11-17-16(18)20)12-7-3-2-4-8-12/h2-11H,1H3,(H,17,20)				lincs	LSM-34683;	;formula	C16H14N2OS
chebi:670				1-phenylethylamine		alpha-methylbenzenemethanamine	CC(N)c1ccccc1	alpha-Methylbenzylamine	alpha-Phenylethylamine	1-amino-1-phenylethane	1-phenethylamine	1-phenylethanamine	121.17968	C8H11N	1-Phenylethylamine	RQEUFEKYXDPUSK-UHFFFAOYSA-N	InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3	alpha-aminoethylbenzene		chebi:50048		wikipedia	1-Phenylethylamine;	;cas	618-36-0;	;kegg	C02455;	;hmdb	HMDB02017;	;formula	C8H11N;	;gmelin	26723;	;beilstein	636127;	;reaxys	636127;	;pmid	11197147	22467646	24117430
chebi:72396				lysophosphatidylethanolamine zwitterion 24:0		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	564.7580	LPE 24:0	C29H59NO7P	lysophosphatidylethanolamine (24:0)	LPE(24:0)		chebi:67274		formula	C29H59NO7P
chebi:131716				garenoxacin		garenoxacine	BMS-284756	T-3811	BMS284756	426.414	NJDRXTDGYFKORP-LLVKDONJSA-N	garenoxacinum	garenoxacino	BMS 284756	garenoxacin	InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1	C1(C=2C=CC(=C(C2N(C=C1C(=O)O)C3CC3)OC(F)F)C4=CC5=C(C=C4)[C@H](NC5)C)=O	T 3811	C23H20F2N2O4		chebi:35618	chebi:26512		wikipedia	Garenoxacin;	;cas	194804-75-6;	;pmid	26597933	25327090	11711258	22088660	25989991	21762685	12572531	11892932	26097813	26349115	21796376;	;formula	C23H20F2N2O4;	;reaxys	8878492
chebi:118926				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3-oxanyl]benzamide		C27H28N2O4	InChI=1S/C27H28N2O4/c30-18-25-24(29-27(32)21-9-5-2-6-10-21)16-15-23(33-25)17-26(31)28-22-13-11-20(12-14-22)19-7-3-1-4-8-19/h1-14,23-25,30H,15-18H2,(H,28,31)(H,29,32)/t23-,24+,25-/m1/s1	HQJSXCNUPDQHFZ-DSNGMDLFSA-N	444.523	C1C[C@@H]([C@H](O[C@H]1CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3)CO)NC(=O)C4=CC=CC=C4				lincs	LSM-30375;	;formula	C27H28N2O4
chebi:87233				lissamine flavine FF free acid		382.39000	C19H14N2O5S	6-amino-2-(4-methylphenyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5-sulfonic acid	NISZMWZPLJGKCC-UHFFFAOYSA-N	Cc1ccc(cc1)N1C(=O)c2cccc3c(N)c(cc(C1=O)c23)S(O)(=O)=O	InChI=1S/C19H14N2O5S/c1-10-5-7-11(8-6-10)21-18(22)13-4-2-3-12-16(13)14(19(21)23)9-15(17(12)20)27(24,25)26/h2-9H,20H2,1H3,(H,24,25,26)		chebi:35356	chebi:33555		reaxys	353863;	;formula	C19H14N2O5S
chebi:116211				N-(4-phenylmethoxyphenyl)carbamic acid methyl ester		COC(=O)NC1=CC=C(C=C1)OCC2=CC=CC=C2	FHTMZNVXGSGVOA-UHFFFAOYSA-N	C15H15NO3	257.285	InChI=1S/C15H15NO3/c1-18-15(17)16-13-7-9-14(10-8-13)19-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,16,17)		chebi:23003		lincs	LSM-27667;	;formula	C15H15NO3
chebi:71137				N-(2-hydroxyhexacosatetraenoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	1-O-beta-D-glucosyl-N-(2-hydroxyhexacosatetraenoyl)-15-methylhexadecasphing-4-enine	C49H87NO9		chebi:70815		formula	C49H87NO9
chebi:1864				4-hydroxycyclophosphamide		277.08500	OC1CCOP(=O)(N1)N(CCCl)CCCl	Tetrahydro-2-(bis(2-chloroethyl)amino)-2H-1,3,2-oxazaphosphorin-4-ol 2-oxide	4-Hydroxycyclophosphamide	2-[bis(2-chloroethyl)amino]-1,3,2-oxazaphosphinan-4-ol 2-oxide	InChI=1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)	C7H15Cl2N2O3P	RANONBLIHMVXAJ-UHFFFAOYSA-N				wikipedia	4-Hydroxycyclophosphamide;	;cas	40277-05-2;	;kegg	C07643;	;reaxys	526395;	;formula	C7H15Cl2N2O3P
chebi:36484		chebi:14411	chebi:4649		hopan-22-ol		hopan-22-ol	22-Hopanol	428.73328	22-hydroxyhopane	Hopan-22-ol	29,29-dimethyl-21,30-dinorgammaceran-29-ol	C30H52O	InChI=1S/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1	PNJBOAVCVAVRGR-UDCAXGDQSA-N	[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CC[C@@H]2C(C)(C)O	A'-neogammaceran-22-ol	Diplopterol		chebi:26878		beilstein	2566100;	;kegg	C06309;	;formula	C30H52O	428.73328;	;lipid_maps_instance	LMPR04000002;	;cas	1721-59-1;	;pmid	21261296
chebi:88569				Hexylbenzene		162.272	C12H18	LTEQMZWBSYACLV-UHFFFAOYSA-N	InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3	hexylbenzene	CCCCCCC1=CC=CC=C1				hmdb	HMDB61815;	;pmid	12651143	24421258	21410220	17024272	16851311	18044867	15803685	12929413	14760633;	;formula	C12H18
chebi:16388		chebi:20410	chebi:1869		4-hydroxymandelic acid		168.14672	4-hydroxyphenylglycolic acid	YHXHKYRQLYQUIH-UHFFFAOYSA-N	4-Hydroxymandelic acid	InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)	OC(C(O)=O)c1ccc(O)cc1	hydroxy(4-hydroxyphenyl)acetic acid	4-hydroxymandelic acid	C8H8O4		chebi:52618		cas	1198-84-1;	;kegg	C11527;	;hmdb	HMDB00822;	;gmelin	486823;	;formula	C8H8O4;	;beilstein	2365374;	;reaxys	2365374;	;pmid	22770225
chebi:105404				N,N-diethylcarbamodithioic acid (2,2,2-trichloro-1-formamidoethyl) ester		JJZSINVTAAQEGC-UHFFFAOYSA-N	323.693	CCN(CC)C(=S)SC(C(Cl)(Cl)Cl)NC=O	C8H13Cl3N2OS2	InChI=1S/C8H13Cl3N2OS2/c1-3-13(4-2)7(15)16-6(12-5-14)8(9,10)11/h5-6H,3-4H2,1-2H3,(H,12,14)				lincs	LSM-16767;	;formula	C8H13Cl3N2OS2
chebi:7989				Pepstatin		C34H63N5O9	Pepstatin	InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23?,24?,25?,26?,30-,31-/m0/s1	CC(C)CC(NC(=O)[C@H](C)NC(=O)CC(O)C(CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)C(O)CC(O)=O	685.893	FAXGPCHRFPCXOO-JHTFMCFMSA-N		chebi:16670		cas	26305-03-3;	;pdbechem	IHN;	;kegg	D03818	C00773;	;knapsack	C00018785;	;formula	C34H63N5O9
chebi:126827				(6S,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		487.591	GTCWMVFGOIOCEG-STROYTFGSA-N	COC1=CC=CC(=C1)NC(=O)N2C[C@@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5	C29H33N3O4	InChI=1S/C29H33N3O4/c1-36-24-11-5-10-23(16-24)30-29(35)31-17-25-28(26(19-33)32(25)27(34)18-31)22-14-12-21(13-15-22)9-4-8-20-6-2-3-7-20/h5,10-16,20,25-26,28,33H,2-3,6-8,17-19H2,1H3,(H,30,35)/t25-,26-,28-/m1/s1				lincs	LSM-38390;	;formula	C29H33N3O4
chebi:92214				LSM-2257		405.463	BKQZKTRCUAWRHT-UHFFFAOYSA-N	InChI=1S/C20H21F2N3O2S/c1-12-9-14(13(2)25(12)17-6-5-15(21)11-16(17)22)10-18-19(26)24(3)20(28-18)23-7-8-27-4/h5-6,9-11H,7-8H2,1-4H3	C20H21F2N3O2S	CC1=CC(=C(N1C2=C(C=C(C=C2)F)F)C)C=C3C(=O)N(C(=NCCOC)S3)C				lincs	LSM-2257;	;formula	C20H21F2N3O2S
chebi:89825				5-Hydroxytryptophol		C10H11NO2	C1=C(C=C2C(=C1)NC=C2CCO)O	Hydroxytryptophol	5-Hydroxy-1H-Indole-3-ethanol(9CI)	5-Hydroxy-1H-indole-3-ethanol	5-Hydroxy-3-indole	5-Hydroxyindole-3-ethanol	3-(2-hydroxyethyl)-1H-indol-5-ol	5-Hydroxy-indole-acetic acid	InChI=1S/C10H11NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,5-6,11-13H,3-4H2	5-Hydroxy-3-indoleacetic acid	5-Hydroxyindolacetate	Hydroxyindoleacetic acid	5-Hydroxyindole-acetic acid	177.200	5-HTOL	5-Hydroxyindol	KQROHCSYOGBQGJ-UHFFFAOYSA-N	5-Hydroxyindolacetic acid	5-Hydroxyindoacetic acid				cas	154-02-9;	;hmdb	HMDB01855;	;pmid	24023812	6201590	15258112	639316	1184685;	;formula	C10H11NO2
chebi:90444				N-(gamma-L-glutamyl)-2-naphthylamine		C(=O)([C@@H](N)CCC(NC=1C=CC2=C(C1)C=CC=C2)=O)O	L-glutamic acid gamma-2-naphthylamide	N-(beta-naphthyl)-L-glutamine	XWCSDVVHAXLZNL-ZDUSSCGKSA-N	InChI=1S/C15H16N2O3/c16-13(15(19)20)7-8-14(18)17-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8,16H2,(H,17,18)(H,19,20)/t13-/m0/s1	N-naphthalen-2-yl-L-glutamine	C15H16N2O3	N-(2-naphthyl)-L-glutamine	272.300		chebi:22475	chebi:88330		reaxys	5755970;	;formula	C15H16N2O3
chebi:128149				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		548.502	HSZCUBFTTZDVGX-DFXHWTJYSA-N	InChI=1S/C28H35Cl2N3O4/c1-17-13-33(18(2)16-34)27(35)12-21-11-22(31-28(36)20-5-6-20)7-9-25(21)37-26(17)15-32(3)14-19-4-8-23(29)24(30)10-19/h4,7-11,17-18,20,26,34H,5-6,12-16H2,1-3H3,(H,31,36)/t17-,18+,26-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	C28H35Cl2N3O4		chebi:23697		lincs	LSM-39704;	;formula	C28H35Cl2N3O4
chebi:76120				(2S,3S)-trans-fertaric acid		XIWXUSFCUBAMFH-SCBUBVSKSA-N	InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21)/b5-3+/t11-,12-/m0/s1	C14H14O9	COc1cc(\\C=C\\C(=O)O[C@@H]([C@H](O)C(O)=O)C(O)=O)ccc1O	326.25560	(2S,3S)-2-hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid		chebi:91032		formula	C14H14O9
chebi:97700				N-[(4S,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide		C27H41N3O5	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4CC4	InChI=1S/C27H41N3O5/c1-18-14-30(15-20-5-6-20)19(2)17-35-24-8-7-22(28-26(31)21-9-11-34-12-10-21)13-23(24)27(32)29(3)16-25(18)33-4/h7-8,13,18-21,25H,5-6,9-12,14-17H2,1-4H3,(H,28,31)/t18-,19+,25-/m1/s1	487.633	WQZORWGHLUMPIH-HHJKRLRDSA-N		chebi:24995		lincs	LSM-9079;	;formula	C27H41N3O5
chebi:32114				salicylamide		o-Hydroxybenzamide	salicilamida	NC(=O)c1ccccc1O	2-Hydroxybenzamide	salicylamidum	2-Carboxamidophenol	2-Carbamoylphenol	Salicylic Acid amide	OHB	137.13600	C7H7NO2	salicylamide	InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)	2-hydroxybenzamide	SKZKKFZAGNVIMN-UHFFFAOYSA-N		chebi:53443		wikipedia	Salicylamide;	;beilstein	742439;	;pdbechem	OHB;	;kegg	D01811;	;formula	C7H7NO2;	;gmelin	142521;	;cas	65-45-2;	;drugbank	DB08797;	;pmid	14729655	1650428	22530891;	;reaxys	742439
chebi:90704				carboxylato-PTIO		[O]N1C(C([N+](=C1C=2C=CC(=CC2)C(=O)[O-])[O-])(C)C)(C)C	carboxy-PTIO(1-)	C14H16N2O4	InChI=1S/C14H17N2O4/c1-13(2)14(3,4)16(20)11(15(13)19)9-5-7-10(8-6-9)12(17)18/h5-8H,1-4H3,(H,17,18)/p-1	KWNDLWPKCDMGTN-UHFFFAOYSA-M	carboxy-PTIO anion	276.288	[2-(4-carboxylatophenyl)-4,4,5,5-tetramethyl-3-oxo-4,5-dihydro-1H-3lambda(5)-imidazol-1-yl]oxidanyl		chebi:22718		formula	C14H16N2O4
chebi:127740				[(1S,2aR,8bR)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone		420.545	WTXSGWSQTIWVGJ-JBRSBNLGSA-N	InChI=1S/C26H32N2O3/c1-31-24-14-8-5-11-19(24)15-27-22-16-28(26(30)18-9-3-2-4-10-18)21-13-7-6-12-20(21)25(22)23(27)17-29/h5-8,11-14,18,22-23,25,29H,2-4,9-10,15-17H2,1H3/t22-,23+,25+/m0/s1	C26H32N2O3	COC1=CC=CC=C1CN2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@H]2CO)C(=O)C5CCCCC5				lincs	LSM-39297;	;formula	C26H32N2O3
chebi:18332		chebi:7663	chebi:45848	chebi:13177	chebi:21406		L-thyroxine		O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine	T4	C15H11I4NO4	3,5,3',5'-TETRAIODO-L-THYRONINE	L-Thyroxine	3,5,3',5'-tetraiodo-L-thyronine	3,3',5,5'-tetraiodo-L-thyronine	XUIIKFGFIJCVMT-LBPRGKRZSA-N	LT4	776.87006	InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O	4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodo-L-phenylalanine	levothyroxine	L-T4	Levothyroxin	L-thyroxine		chebi:53291	chebi:83822	chebi:30660	chebi:24863		wikipedia	Levothyroxine;	;beilstein	7002831	2228515;	;lincs	LSM-5447;	;kegg	C01829	D08125;	;formula	C15H11I4NO4;	;cas	51-48-9;	;drugbank	DB00451;	;pmid	24610609	20483419	24216002	15206581	2062236	18996189	21035598	24548294;	;pdbechem	T44
chebi:3085				bethanechol chloride		196.67500	2-((aminocarbonyl)oxy)-N,N,N-trimethyl-1-propanaminium chloride	2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium chloride	[Cl-].CC(C[N+](C)(C)C)OC(N)=O	2-carbamoyloxypropyltrimethylammonium chloride	C7H17ClN2O2	XXRMYXBSBOVVBH-UHFFFAOYSA-N	(2-hydroxypropyl)trimethylammonium chloride carbamate	trimethyl(2-carbamoyloxypropyl)ammonium chloride	InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H		chebi:23003		wikipedia	Bethanechol;	;cas	590-63-6;	;kegg	D01000;	;formula	C7H17ClN2O2;	;drugbank	DB01019;	;beilstein	3731819;	;patent	US1894162	US2322375
chebi:74821				2-amino-2-hydroxybutanoic acid		C4H9NO3	CCC(N)(O)C(O)=O	119.11920	2-amino-2-hydroxybutanoic acid	QVPLPSZGHFSYEQ-UHFFFAOYSA-N	aminohydroxybutyric acid	InChI=1S/C4H9NO3/c1-2-4(5,8)3(6)7/h8H,2,5H2,1H3,(H,6,7)		chebi:83925		formula	C4H9NO3
chebi:75850				1,3-dilinoleoylglycerol		1,3-Glyceryl dilinoleate	616.95420	Glyceryl 1,3-dilinoleate	LYPGMYIQHDZFFD-MAZCIEHSSA-N	DG[18:2(omega-6)/0:0/18:2(omega-6)]	1,3-Dilinolein	2-hydroxypropane-1,3-diyl (9Z,12Z,9'Z,12'Z)bis-octadeca-9,12-dienoate	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-	1,3-di-(9Z,12Z)-octadecadienoylglycerol	C39H68O5		chebi:47777		cas	15818-46-9;	;reaxys	1730393;	;formula	C39H68O5
chebi:65010				2'-N-acetylparomamine(2+)		2'-N-acetylparomamine	367.39540	C14H29N3O8	InChI=1S/C14H27N3O8/c1-4(19)17-8-11(22)10(21)7(3-18)24-14(8)25-13-6(16)2-5(15)9(20)12(13)23/h5-14,18,20-23H,2-3,15-16H2,1H3,(H,17,19)/p+2/t5-,6+,7-,8-,9+,10-,11-,12-,13-,14-/m1/s1	(1R,3S,4R,5R,6S)-4-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]-5,6-dihydroxycyclohexane-1,3-diaminium	ARLIVUJSSKFVPL-JPYLPOILSA-P	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O				metacyc	CPD-14126;	;formula	C14H29N3O8;	;pmid	18311744
chebi:50110		chebi:24912	chebi:14475		isopiperitenone		CC(=C)C1CCC(C)=CC1=O	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3	SEZLYIWMVRUIKT-UHFFFAOYSA-N	3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-one	6-isopropenyl-3-methyl-2-cyclohexen-1-one	Isopiperitenon	3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-one	C10H14O	p-mentha-1,8-dien-3-one	150.21756		chebi:26153		beilstein	6890729	1935030;	;cas	529-01-1;	;formula	150.21756	C10H14O
chebi:118930				2-[(2R,3S,6R)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide		PFEWRFQNGBURGF-VABKMULXSA-N	CC1=C(C(=NO1)C)NC(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	InChI=1S/C26H28N4O5/c1-16-25(17(2)35-30-16)29-26(33)28-22-13-12-21(34-23(22)15-31)14-24(32)27-20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-13,21-23,31H,14-15H2,1-2H3,(H,27,32)(H2,28,29,33)/t21-,22-,23-/m0/s1	476.525	C26H28N4O5				lincs	LSM-30379;	;formula	C26H28N4O5
chebi:22235				adamantanones				chebi:3992		formula	
chebi:107913				3-methoxy-4-(2-methoxy-3-methoxycarbonyl-1-naphthalenyl)-2-naphthalenecarboxylic acid methyl ester		InChI=1S/C26H22O6/c1-29-23-19(25(27)31-3)13-15-9-5-7-11-17(15)21(23)22-18-12-8-6-10-16(18)14-20(24(22)30-2)26(28)32-4/h5-14H,1-4H3	430.450	NWULKMYMWPIZAX-UHFFFAOYSA-N	C26H22O6	COC1=C(C2=CC=CC=C2C=C1C(=O)OC)C3=C(C(=CC4=CC=CC=C43)C(=O)OC)OC		chebi:25483		lincs	LSM-19290;	;formula	C26H22O6
chebi:38178				strophanthidin		5beta-Hydroxy-19-oxodigitoxigenin	Strophanthidine	Corchorgenin	Corchoside A aglycon	404.49658	C23H32O6	3beta,5,14-trihydroxy-19-oxo-5beta-card-20(22)-enolide	Corchsularin	Corchorin	InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1	Convallatoxigenin	[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@H](O)CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)C1=CC(=O)OC1	ODJLBQGVINUMMR-HZXDTFASSA-N	Strophanthidin K	Erysimupicrone		chebi:38149	chebi:74634	chebi:131565	chebi:36836		cas	66-28-4;	;beilstein	97859;	;lincs	LSM-3891;	;formula	C23H32O6
chebi:37910		chebi:24791	chebi:35303		indene		indene	C9H8				formula	C9H8
chebi:104614				N-[[(3R,9S,10S)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	C35H50N4O6	OQPYQZIBKYAWRE-KYFCECMNSA-N	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h13-18,20,24-27,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26+,32+/m0/s1	622.796		chebi:24995		lincs	LSM-15977;	;formula	C35H50N4O6
chebi:104601				N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		QUSLWNNTNFDPAB-SEAFADMZSA-N	545.755	C31H51N3O5	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3	InChI=1S/C31H51N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h15-16,18,22-25,29,35H,7-14,17,19-21H2,1-6H3/t22-,23+,24+,29-/m0/s1		chebi:24995		lincs	LSM-15964;	;formula	C31H51N3O5
chebi:115876				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CC=NC=C3)C)OC)C	InChI=1S/C26H34N4O5/c1-6-24(31)28-20-7-8-21-22(13-20)35-16-18(3)30(25(32)19-9-11-27-12-10-19)14-17(2)23(34-5)15-29(4)26(21)33/h7-13,17-18,23H,6,14-16H2,1-5H3,(H,28,31)/t17-,18+,23+/m0/s1	MWXNSOOKWBVWAA-YZZKKUAISA-N	482.573	C26H34N4O5		chebi:24995		lincs	LSM-27333;	;formula	C26H34N4O5
chebi:15679		chebi:12301	chebi:10313		alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide		alpha-N-acetylneuraminyl-(2->6)-beta-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide	alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-Cer	957.06430	Neu5Ac-alpha2->6Gal-beta1->4Glc-beta1->1'Cer	C42H73N2O21R	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	alpha-N-Acetylneuraminyl-2,6-beta-galactosyl-1,4-beta-D-glucosylceramide		chebi:36508		kegg	G01185	C04740;	;formula	C42H73N2O21R
chebi:108555				N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)butanamide		CCCC(=O)NC1=CC2=C(C=C1)N3CCSCC3=N2	C14H17N3OS	VDRCQFSWVHTUKQ-UHFFFAOYSA-N	InChI=1S/C14H17N3OS/c1-2-3-14(18)15-10-4-5-12-11(8-10)16-13-9-19-7-6-17(12)13/h4-5,8H,2-3,6-7,9H2,1H3,(H,15,18)	275.371				lincs	LSM-19929;	;formula	C14H17N3OS
chebi:128068				N-[[(4R,5S)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-cyclopropyl-N-methylacetamide		NXVHKURFMFTURR-KHCICDEESA-N	490.657	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)CC4CC4)[C@H](C)CO	C26H38N2O5S	InChI=1S/C26H38N2O5S/c1-18-15-28(19(2)17-29)34(31,32)25-12-11-22(21-7-5-4-6-8-21)14-23(25)33-24(18)16-27(3)26(30)13-20-9-10-20/h7,11-12,14,18-20,24,29H,4-6,8-10,13,15-17H2,1-3H3/t18-,19-,24-/m1/s1		chebi:35618		lincs	LSM-39624;	;formula	C26H38N2O5S
chebi:118111				N-[3-(dimethylamino)propyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]acetamide		InChI=1S/C17H34N4O4/c1-12(2)19-17(24)20-14-7-6-13(25-15(14)11-22)10-16(23)18-8-5-9-21(3)4/h12-15,22H,5-11H2,1-4H3,(H,18,23)(H2,19,20,24)/t13-,14-,15-/m1/s1	CC(C)NC(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CC(=O)NCCCN(C)C	VFOAUUBLSWMNNG-RBSFLKMASA-N	358.477	C17H34N4O4				lincs	LSM-29560;	;formula	C17H34N4O4
chebi:115684				1-[4-methyl-2-[2-(4-methylphenoxy)ethylamino]-5-thiazolyl]ethanone		InChI=1S/C15H18N2O2S/c1-10-4-6-13(7-5-10)19-9-8-16-15-17-11(2)14(20-15)12(3)18/h4-7H,8-9H2,1-3H3,(H,16,17)	C15H18N2O2S	CC1=CC=C(C=C1)OCCNC2=NC(=C(S2)C(=O)C)C	JWTPPVAJYSZIMF-UHFFFAOYSA-N	290.382				lincs	LSM-27141;	;formula	C15H18N2O2S
chebi:101262				1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C25H31F3N4O4/c1-15-12-29-16(2)14-36-21-10-9-19(11-20(21)23(33)32(3)13-22(15)35-4)31-24(34)30-18-7-5-17(6-8-18)25(26,27)28/h5-11,15-16,22,29H,12-14H2,1-4H3,(H2,30,31,34)/t15-,16+,22+/m1/s1	508.534	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C[C@@H]1OC)C)C	C25H31F3N4O4	GXRZKRPKTHFHBM-VVBPWWLESA-N		chebi:24995		lincs	LSM-12629;	;formula	C25H31F3N4O4
chebi:75213				sodium molybdate dihydrate		Sodium molybdate(VI) dihydrate	H4MoNa2O6	Molybdic acid, disodium salt, dihydrate	Na2MoO4.2H2O	FDEIWTXVNPKYDL-UHFFFAOYSA-N	InChI=1S/Mo.2Na.2H2O.4O/h;;;2*1H2;;;;/q;2*+1;;;;;2*-1	241.95000	sodium orthomolybdate dihydrate	O.O.[Na+].[Na+].[O-][Mo]([O-])(=O)=O	Disodium molybdate dihydrate	sodium dioxido(dioxo)molybdenum--water (1/2)		chebi:36264		cas	10102-40-6;	;wikipedia	Sodium_molybdate;	;pmid	22663766	20645132	20813395	3382795;	;formula	H4MoNa2O6;	;reaxys	19032996
chebi:17913		chebi:26782	chebi:9282	chebi:9281	chebi:15118		streptidine 6-phosphate		(1S,2R,3S,4S,5R,6S)-2,4-bis(carbamimidamido)-3,5,6-trihydroxycyclohexyl dihydrogen phosphate	Streptidine-6-phosphate	D-Streptamine, N,N'-bis(aminoiminomethyl)-, 6-(dihydrogen phosphate)	C8H19N6O7P	InChI=1S/C8H19N6O7P/c9-7(10)13-1-3(15)2(14-8(11)12)6(5(17)4(1)16)21-22(18,19)20/h1-6,15-17H,(H4,9,10,13)(H4,11,12,14)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-/m0/s1	Streptidine 6-phosphate	UUUGVWGQJIFFRM-FUHDGFEASA-N	NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@H]1O	342.24646				cas	73679-08-0;	;kegg	C01121;	;formula	C8H19N6O7P
chebi:123900				4-(dimethylamino)-N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C29H50N4O7S/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-41(7,37)38)13-14-26(25)40-23(3)11-8-9-16-39-27(21)19-32(6)28(35)12-10-15-31(4)5/h13-14,17,21-23,27,30,34H,8-12,15-16,18-20H2,1-7H3/t21-,22+,23+,27+/m0/s1	C29H50N4O7S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	MTZUJVYQNWSRMQ-IILZIBOQSA-N	598.797		chebi:24995		lincs	LSM-35342;	;formula	C29H50N4O7S
chebi:104544				N-[(5S,6R,9S)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4	InChI=1S/C28H35N3O5/c1-18-15-31(27(33)21-10-11-21)19(2)17-36-24-14-22(29-26(32)20-8-6-5-7-9-20)12-13-23(24)28(34)30(3)16-25(18)35-4/h5-9,12-14,18-19,21,25H,10-11,15-17H2,1-4H3,(H,29,32)/t18-,19+,25-/m1/s1	493.596	OQUNXXZCDPSMLO-HHJKRLRDSA-N	C28H35N3O5		chebi:24995		lincs	LSM-15908;	;formula	C28H35N3O5
chebi:90195				tacedinaline		C1=C(C=CC(=C1)C(NC2=C(C=CC=C2)N)=O)NC(C)=O	InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20)	269.299	4-acetamido-N-(2-aminophenyl)benzamide	CI 994	tacedinalina	tacedinaline	CI-994	4-(Acetylamino)-N-(2-aminophenyl)benzamide	C15H15N3O2	C.I. 994	VAZAPHZUAVEOMC-UHFFFAOYSA-N	N-acetyldinaline	Acetyldinaline		chebi:22702	chebi:22160		lincs	LSM-19036;	;kegg	D05988;	;formula	C15H15N3O2;	;cas	112522-64-2;	;pmid	25827403	26365427;	;reaxys	8422586
chebi:282				(E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide		CCCCCC#C\\C=C\\C=C\\CC\\C=C\\C(=O)NCC(C)C	InChI=1S/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h10-13,16-17,19H,4-7,14-15,18H2,1-3H3,(H,21,22)/b11-10+,13-12+,17-16+	301.467	OIPHBJBKSAKTTI-IVZWYUIFSA-N	C20H31NO	(E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide		chebi:29348		cas	86926-57-0;	;kegg	C08454;	;knapsack	C00001288;	;formula	C20H31NO
chebi:80471				3,6,8-Trimethylallantoin		C7H12N4O3	SUPBSHBVIKDGQN-UHFFFAOYSA-N	InChI=1S/C7H12N4O3/c1-8-6(13)10(2)4-5(12)11(3)7(14)9-4/h4H,1-3H3,(H,8,13)(H,9,14)	CNC(=O)N(C)C1NC(=O)N(C)C1=O	200.19520				cas	42794-72-9;	;kegg	C16362;	;formula	C7H12N4O3
chebi:5783				Hydrocortisone cypionate		InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1	486.641	Hydrocortisone cypionate	C29H42O6	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1	DLVOSEUFIRPIRM-KAQKJVHQSA-N				cas	508-99-6;	;kegg	D00976	C08176;	;formula	C29H42O6
chebi:130595				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C30H43N5O5/c1-22-18-35(23(2)21-36)30(38)17-25-16-26(32-29(37)8-11-34-12-14-39-15-13-34)4-5-27(25)40-28(22)20-33(3)19-24-6-9-31-10-7-24/h4-7,9-10,16,22-23,28,36H,8,11-15,17-21H2,1-3H3,(H,32,37)/t22-,23-,28+/m0/s1	C30H43N5O5	ZUUUVKJMPUIRPC-UXWDXCIHSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	553.694				lincs	LSM-42144;	;formula	C30H43N5O5
chebi:65094				Ins-1-P-Cer(d18:0/2-OH-26:0)(1-)		(2S,3R)-3-hydroxy-2-{[(2S)-2-hydroxyhexacosanoyl]amino}octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	937.29430	InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(53)50(59)51-41(42(52)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)40-62-64(60,61)63-49-47(57)45(55)44(54)46(56)48(49)58/h41-49,52-58H,3-40H2,1-2H3,(H,51,59)(H,60,61)/p-1/t41-,42+,43-,44-,45-,46+,47+,48+,49-/m0/s1	C50H99NO12P	XYCNASUKVOVNSX-JZZCRTNLSA-M	CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	Ins-1-P-Cer(d18:0/2-OH-26:0)		chebi:64941		formula	C50H99NO12P
chebi:86821				lignin cw compound-3		InChI=1S/C22H26O8/c1-14(23)28-13-21(30-19-9-7-6-8-17(19)25-3)22(29-15(2)24)16-10-11-18(26-4)20(12-16)27-5/h6-12,21-22H,13H2,1-5H3	418.16276779199995	RMKJJYVWTBUKLR-UHFFFAOYSA-N	CC(=O)OCC(C(C=1C=CC(=C(C1)OC)OC)OC(C)=O)OC2=CC=CC=C2OC	C22H26O8		chebi:33308		formula	C22H26O8
chebi:105247				2-(methylthio)-7-(4-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine		C18H14N4S	SGVLHLJTBUQRCS-UHFFFAOYSA-N	CSC1=NN2C(=CC=NC2=N1)C3=CC=C(C=C3)C4=CC=CC=C4	InChI=1S/C18H14N4S/c1-23-18-20-17-19-12-11-16(22(17)21-18)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-12H,1H3	318.397				lincs	LSM-16610;	;formula	C18H14N4S
chebi:118801				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,5R,6S)-5-(ethylsulfonylamino)-6-(hydroxymethyl)-2-oxanyl]acetamide		LZGNPRRVNFVBRK-RCCFBDPRSA-N	CCS(=O)(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CC(=O)NC2CC3=CC=CC=C3C2	InChI=1S/C19H28N2O5S/c1-2-27(24,25)21-17-8-7-16(26-18(17)12-22)11-19(23)20-15-9-13-5-3-4-6-14(13)10-15/h3-6,15-18,21-22H,2,7-12H2,1H3,(H,20,23)/t16-,17+,18+/m0/s1	C19H28N2O5S	396.503				lincs	LSM-30250;	;formula	C19H28N2O5S
chebi:122991				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		C27H28N4O5	InChI=1S/C27H28N4O5/c32-16-24-27-22(12-20(35-24)13-25(33)30-15-18-2-1-7-29-14-18)21-11-19(3-4-23(21)36-27)31-26(34)10-17-5-8-28-9-6-17/h1-9,11,14,20,22,24,27,32H,10,12-13,15-16H2,(H,30,33)(H,31,34)/t20-,22+,24+,27-/m0/s1	C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCC5=CN=CC=C5	488.536	YINZFYFDFIPTOU-YRGRZTQCSA-N				lincs	LSM-34434;	;formula	C27H28N4O5
chebi:35694				cyclobutane-1,1-dicarboxylate(1-)		Hcbdca(-)	Hcbdca	InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/p-1	hydrogen cyclobutane-1,1-dicarboxylate	OC(=O)C1(CCC1)C([O-])=O	CCQPAEQGAVNNIA-UHFFFAOYSA-M	143.11738	1-carboxycyclobutanecarboxylate	C6H7O4		chebi:35695		gmelin	486356;	;formula	C6H7O4
chebi:90999				sodium 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate		C24H41NaO5S	sodium 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate	sodium (3alpha,5beta,7alpha)-3,7-dihydroxycholane-24-sulfonate	XTWQOSYEUVHDIT-CQRHUGCQSA-M	464.636	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCCS([O-])(=O)=O)C)[H])[H])C)[H])C.[Na+]	InChI=1S/C24H42O5S.Na/c1-15(5-4-12-30(27,28)29)18-6-7-19-22-20(9-11-24(18,19)3)23(2)10-8-17(25)13-16(23)14-21(22)26;/h15-22,25-26H,4-14H2,1-3H3,(H,27,28,29);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,23+,24-;/m1./s1				cas	130593-74-7;	;pmid	8423031	14698205	1939009	2401863;	;formula	C24H41NaO5S;	;reaxys	5375380
chebi:68280				(+)-jasplakinolide Z5		WLNVNURVJRCGBS-DPFRTYBKSA-N	741.66900	C36H45BrN4O8	InChI=1S/C36H45BrN4O8/c1-19(13-20(2)15-22(4)49-32(45)18-30(43)24-11-12-29(42)31(44)16-24)14-21(3)35(47)39-23(5)36(48)41(6)28(34(38)46)17-26-25-9-7-8-10-27(25)40-33(26)37/h7-13,16,20-23,28,40,42,44H,14-15,17-18H2,1-6H3,(H2,38,46)(H,39,47)/b19-13+/t20-,21-,22-,23-,28+/m0/s1	N-[(2S,4E,6R,8S)-8-{[3-(3,4-dihydroxyphenyl)-3-oxopropanoyl]oxy}-2,4,6-trimethylnon-4-enoyl]-L-alanyl-2-bromo-Nalpha-methyl-D-tryptophanamide	C[C@@H](C[C@@H](C)\\C=C(/C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1c(Br)[nH]c2ccccc12)C(N)=O)OC(=O)CC(=O)c1ccc(O)c(O)c1		chebi:23643	chebi:33308		reaxys	21404713;	;formula	C36H45BrN4O8;	;pmid	21241058
chebi:82310				Dibenz[a,h]acridine		JNCSIWAONQTVCF-UHFFFAOYSA-N	InChI=1S/C21H13N/c1-3-7-17-14(5-1)11-12-20-19(17)13-16-10-9-15-6-2-4-8-18(15)21(16)22-20/h1-13H	c1ccc2c(c1)ccc1nc3c(ccc4ccccc34)cc21	279.33460	C21H13N				cas	226-36-8;	;kegg	C19219;	;formula	C21H13N
chebi:62789				3-nonaprenyl-4,5-dihydroxybenzoate		3,4-dihydroxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzoate	FMSCZYMOUYOENK-OPSRSWOASA-M	InChI=1S/C52H78O4/c1-39(2)19-11-20-40(3)21-12-22-41(4)23-13-24-42(5)25-14-26-43(6)27-15-28-44(7)29-16-30-45(8)31-17-32-46(9)33-18-34-47(10)35-36-48-37-49(52(55)56)38-50(53)51(48)54/h19,21,23,25,27,29,31,33,35,37-38,53-54H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,55,56)/p-1/b40-21+,41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+	all-trans-3-nonaprenyl-4,5-dihydroxybenzoate	C52H77O4	766.16540	3,4-dihydroxy-5-all-trans-nonaprenylbenzoate	3,4-dihydroxy-5-nonaprenylbenzoate	all-trans-3,4-dihydroxy-5-nonaprenylbenzoate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C([O-])=O		chebi:36084		metacyc	CPD-9896;	;formula	C52H77O4
chebi:103621				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		596.759	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24+,25+,30+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	C33H48N4O6	JZEVKSWSVNZKOH-RZDWVWPCSA-N		chebi:24995		lincs	LSM-14965;	;formula	C33H48N4O6
chebi:53168				picrocrocin		InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1	CC1=C(C=O)C(C)(C)C[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	(1R)-4-formyl-3,5,5-trimethylcyclohex-3-en-1-yl beta-D-glucopyranoside	330.37340	C16H26O7	WMHJCSAICLADIN-WYWSWGBSSA-N	(R)-4-(beta-D-Glucopyranosyloxy)-2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde		chebi:22798		beilstein	37745;	;cas	138-55-6;	;kegg	C17055;	;pmid	12509521;	;formula	C16H26O7
chebi:59921				beta-ergocryptine		C32H41N5O5	YYWXOXLDOMRDHW-CZMPXICPSA-N	5'alpha-(butan-2-yl)-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman	[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)CC)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34	575.69840	InChI=1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18?,20-,24-,25+,27+,31-,32+/m1/s1	5'alpha(S)-sec-butyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione				cas	20315-46-2;	;patent	US2447214;	;beilstein	1066722;	;formula	C32H41N5O5
chebi:67715				N-methylgitingensine		343.50290	InChI=1S/C22H33NO2/c1-13-17-6-7-19-16-5-4-14-12-15(23-3)8-10-21(14,2)18(16)9-11-22(17,19)20(24)25-13/h4,13,15-19,23H,5-12H2,1-3H3/t13-,15+,16+,17+,18-,19-,21-,22-/m0/s1	C22H33NO2	RSFPISDAJMWREU-UACFYWDWSA-N	[H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C)NC	(3alpha,20S)-3-(Methylamino)-18,20-epoxypregn-5-en-18-one				pmid	21443172;	;formula	C22H33NO2
chebi:28180		chebi:19968	chebi:1459		but-3-ynal		3-butynal	3-Butyn-1-al	C4H4O	68.07400	but-3-ynal	[H]C(=O)CC#C	InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2	OGQNOIVDVXRWRE-UHFFFAOYSA-N		chebi:22968	chebi:73477	chebi:73359		cas	52844-23-2;	;kegg	C06145;	;formula	C4H4O
chebi:29649		chebi:44624		narbomycin		CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@H]1C	509.67530	C28H47NO7	12-Deoxypicromycin	Narbomycin	InChI=1S/C28H47NO7/c1-10-23-15(2)11-12-22(30)16(3)13-17(4)26(19(6)24(31)20(7)27(33)35-23)36-28-25(32)21(29(8)9)14-18(5)34-28/h11-12,15-21,23,25-26,28,32H,10,13-14H2,1-9H3/b12-11+/t15-,16-,17+,18-,19+,20-,21+,23-,25-,26+,28+/m1/s1	OXFYAOOMMKGGAI-JLTOUBQASA-N	(3R,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-2,4,10-trioxooxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside		chebi:25105	chebi:51689		pdbechem	NRB;	;kegg	C11998;	;formula	509.67530	C28H47NO7;	;cas	6036-25-5;	;patent	US2006234958	US6303767;	;reaxys	65732;	;metacyc	CPD-13834;	;pmid	9831532	9778370	20695498	1133401	12089557	5439233	21959378	22168449
chebi:100612				N-[(4R,7R,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C27H35F2N3O5	519.582	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=C(C=CC(=C3)F)F	InChI=1S/C27H35F2N3O5/c1-17-12-32(13-19-10-20(28)6-8-23(19)29)18(2)15-37-24-9-7-21(30-26(33)16-35-4)11-22(24)27(34)31(3)14-25(17)36-5/h6-11,17-18,25H,12-16H2,1-5H3,(H,30,33)/t17-,18-,25-/m1/s1	ZVOSTPFCAQQCID-QJMRKGMQSA-N		chebi:24995		lincs	LSM-11986;	;formula	C27H35F2N3O5
chebi:129914				[(1S,2aS,8bS)-4-[(3-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(4-oxanyl)methanone		C24H25FN2O4	RAIYMEHSZRPCGC-VSKRKVRLSA-N	InChI=1S/C24H25FN2O4/c25-17-5-3-4-16(12-17)23(29)26-13-20-22(18-6-1-2-7-19(18)26)21(14-28)27(20)24(30)15-8-10-31-11-9-15/h1-7,12,15,20-22,28H,8-11,13-14H2/t20-,21-,22+/m1/s1	424.466	C1COCCC1C(=O)N2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@H]2CO)C(=O)C5=CC(=CC=C5)F				lincs	LSM-41465;	;formula	C24H25FN2O4
chebi:66759				Plastoquinone 1		2-[(2E,6E,10E,14R)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-6-methylbenzene-1,4-diol	IFICGHBDUBJMML-RILXQCJSSA-N	C\\C(CC\\C=C(/C)CC[C@@H](O)C(C)(C)O)=C/CC\\C(C)=C\\Cc1cc(O)cc(C)c1O	C27H42O4	430.62000	InChI=1S/C27H42O4/c1-19(10-8-12-21(3)14-16-25(29)27(5,6)31)9-7-11-20(2)13-15-23-18-24(28)17-22(4)26(23)30/h9,12-13,17-18,25,28-31H,7-8,10-11,14-16H2,1-6H3/b19-9+,20-13+,21-12+/t25-/m1/s1				pmid	15684504;	;formula	C27H42O4
chebi:131530				pyridoxal(1+)		InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3/p+1	C8H10NO3	4-formyl-3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-1-ium	pyridoxal cation	RADKZDMFGJYCBB-UHFFFAOYSA-O	C1(O)=C(C)[NH+]=CC(CO)=C1C([H])=O	168.170				formula	C8H10NO3
chebi:121436				2-methoxy-6-[2-(1H-pyridin-2-ylidene)ethylidene]-1-cyclohexa-2,4-dienone		InChI=1S/C14H13NO2/c1-17-13-7-4-5-11(14(13)16)8-9-12-6-2-3-10-15-12/h2-10,15H,1H3	STMBAJYRJMCQJB-UHFFFAOYSA-N	227.259	C14H13NO2	COC1=CC=CC(=CC=C2C=CC=CN2)C1=O				lincs	LSM-32879;	;formula	C14H13NO2
chebi:108658				N-(2-aminophenyl)-4-[[[(2S,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		InChI=1S/C32H41N5O4/c1-21-17-37(22(2)20-38)32(40)25-9-8-12-28(35(3)4)30(25)41-29(21)19-36(5)18-23-13-15-24(16-14-23)31(39)34-27-11-7-6-10-26(27)33/h6-16,21-22,29,38H,17-20,33H2,1-5H3,(H,34,39)/t21-,22-,29-/m1/s1	559.700	C32H41N5O4	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@H](C)CO	SREUWAAPQJIJAQ-IEOSBIPESA-N		chebi:22702		lincs	LSM-20057;	;formula	C32H41N5O4
chebi:77216				(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoate		(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoate	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCCC([O-])=O	(21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoate	525.86890	all-cis-hexatriaconta-21,24,27,30,33-pentaenoate	InChI=1S/C36H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-35H2,1H3,(H,37,38)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-	C36H61O2	C36:5(omega-3)(1-)	HYQBLGJYQBZWSR-JLNKQSITSA-M		chebi:76567	chebi:58950	chebi:78091		formula	C36H61O2
chebi:23478				cyclohexanedione		Cyclohexandion	cyclohexanedione	C6H8O2	Zyklohexandion		chebi:23482		formula	C6H8O2
chebi:28906		chebi:20447	chebi:8585		protoanemonin		C5H4O2	96.08406	4-Methylenebut-2-en-4-olide	C=C1OC(=O)C=C1	5-methylenefuran-2(5H)-one	RNYZJZKPGHQTJR-UHFFFAOYSA-N	InChI=1S/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H,1H2	cis-4-Methylenebut-2-en-4-olide	Protoanemonin	5-methylene-2(5H)-furanone		chebi:50523		beilstein	105670;	;kegg	C07090;	;formula	C5H4O2;	;um-bbd_compid	c0298;	;cas	108-28-1;	;knapsack	C00000301
chebi:67066				phosphatidylcholine O-36:1		C44H88NO7P	PC(O-36:1)	773.62980	phosphatidylcholine(O-36:1)	GPCho(O-36:1)	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	PC O-36:1		chebi:68489		formula	C44H88NO7P
chebi:73941				benzene-1,3-disulfonic acid		benzene-1,3-disulphonic acid	1,3-benzenedisulfonic acid	WRUAHXANJKHFIL-UHFFFAOYSA-N	238.23800	meta-benzenedisulfonic acid	C6H6O6S2	OS(=O)(=O)c1cccc(c1)S(O)(=O)=O	benzene-1,3-disulfonic acid	InChI=1S/C6H6O6S2/c7-13(8,9)5-2-1-3-6(4-5)14(10,11)12/h1-4H,(H,7,8,9)(H,10,11,12)	m-benzenedisulfonic acid		chebi:73942		cas	98-48-6;	;reaxys	2216643;	;formula	C6H6O6S2
chebi:4882		chebi:119469		ethchlorvynol		1-chloro-3-ethylpent-1-en-4-yn-3-ol	3-(beta-chlorovinyl)-1-pentyn-3-ol	InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3	1-Chloro-3-ethyl-pent-1-en-4-yn-3-ol	etclorvinol	ethchlorvynolum	1-chloro-3-ethyl-1-penten-4-yn-3-ol	beta-chlorovinyl ethyl ethynyl carbinol	C7H9ClO	ZEHYJZXQEQOSON-UHFFFAOYSA-N	[H]C(Cl)=CC(O)(CC)C#C	ethyl beta-chlorovinyl ethynyl carbinol	ethchlorvynol	144.59900		chebi:59831	chebi:73477	chebi:26878		kegg	C07833	D00704;	;formula	C7H9ClO	144.59900;	;patent	US2746900;	;cas	113-18-8;	;drugbank	DB00189;	;pmid	7143353
chebi:132967				elbasvir		C49H55N9O7	elbasvir	MK8742	methyl {(2S)-1-[(2S)-2-{4-[(6S)-3-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-4-yl}-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate	InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1	882.019	MK 8742	BVAZQCUMNICBAQ-PZHYSIFUSA-N	C=1C(C2=CN=C(N2)[C@]3(N(CCC3)C([C@H](C(C)C)NC(=O)OC)=O)[H])=CC4=C(C1)N5C(=C4)C=6C=CC(=CC6O[C@H]5C=7C=CC=CC7)C=8NC(=NC8)[C@@]9(CCCN9C(=O)[C@@H](NC(=O)OC)C(C)C)[H]	MK-8742		chebi:23003		wikipedia	Elbasvir;	;kegg	D10625;	;formula	C49H55N9O7;	;cas	1370468-36-2;	;pmid	27091555	26927874	26849059	27403342	26926625	26456905	27440554	26371152	26938699	26532861	25467591	24127258	26818134	26303801	27418810	26943930	26933896;	;reaxys	22434581
chebi:84919				28-methylnonacosan-1-ol		438.81270	C30H62O	28-methylnonacosan-1-ol	InChI=1S/C30H62O/c1-30(2)28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31/h30-31H,3-29H2,1-2H3	JLFAUQJLFMCCHI-UHFFFAOYSA-N	CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCO		chebi:77396		reaxys	2725391;	;formula	C30H62O
chebi:95857				(2S)-2-[(4S,5R)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C26H37N3O5S/c1-19-15-29(20(2)18-30)35(31,32)26-7-6-22(23-5-4-10-27-14-23)13-24(26)34-25(19)17-28(3)16-21-8-11-33-12-9-21/h4-7,10,13-14,19-21,25,30H,8-9,11-12,15-18H2,1-3H3/t19-,20-,25-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	C26H37N3O5S	IXCMNLOSFSWDKI-RLSLOFABSA-N	503.656		chebi:35618		lincs	LSM-7236;	;formula	C26H37N3O5S
chebi:88428				3-Methyl-2-cyclohexen-1-one		3-Methyl-2-cyclohexenone-1	Methylcyclohexenone	FEMA 3360	3-methylcyclohex-2-en-1-one	Ghl.PD_Mitscher_leg0.699	C7H10O	110.154	InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3	3-Methyl-2-Cyclohexen-1-one	3-Methylcyclohex-2-en-1-one	3-Methyl-2-cyclohexenone	CC=1CCCC(C1)=O	3-Methyl-2-cyclohexene-1-one	MCH	IITQJMYAYSNIMI-UHFFFAOYSA-N	Seudenone				cas	1193-18-6;	;hmdb	HMDB31541;	;pmid	17314143;	;formula	C7H10O
chebi:57874				2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate(2-)		2-O-(beta-D-glucopyranosyl)-sn-glycerol 3-phosphate	C9H17O11P	PLJAVYDLNJODGD-VMQOHUEUSA-L	(2R)-2-(beta-D-glucopyranosyloxy)-3-hydroxypropyl phosphate	InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6-,7+,8-,9-/m1/s1	332.19840	OC[C@H](COP([O-])([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate dianion				formula	C9H17O11P
chebi:89148				PI(20:2(11Z,14Z)/18:0)		[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(20:2/18:0)	Phosphatidylinositol(20:2w6/18:0)	1-Eicosadienoyl-2-stearoyl-sn-glycero-3-phosphoinositol	PIno(20:2w6/18:0)	PI(20:2n6/18:0)	1-(11Z,14Z-Eicosadienoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	PI(20:2/18:0)	PI(38:2)	Phosphatidylinositol(20:2/18:0)	C47H87O13P	InChI=1S/C47H87O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,39,42-47,50-54H,3-10,12,14-16,18,20-38H2,1-2H3,(H,55,56)/b13-11-,19-17-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	OXJINVSPCXCGOJ-LFAJGPILSA-N	PIno(20:2n6/18:0)	Phosphatidylinositol(38:2)	Phosphatidylinositol(20:2n6/18:0)	PI(20:2w6/18:0)	PIno(38:2)	891.161	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09876;	;metacyc	Phosphatidylinositols;	;formula	C47H87O13P;	;pmid	20671299
chebi:131166				3-[3-[4-(methylaminomethyl)phenyl]-5-isoxazolyl]-5-(4-propan-2-ylsulfonylphenyl)-2-pyrazinamine		InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)	JZCWLJDSIRUGIN-UHFFFAOYSA-N	463.554	CC(C)S(=O)(=O)C1=CC=C(C=C1)C2=CN=C(C(=N2)C3=CC(=NO3)C4=CC=C(C=C4)CNC)N	C24H25N5O3S		chebi:35358		lincs	LSM-42766;	;formula	C24H25N5O3S
chebi:50395				indolamine		C8H8N2	indolamine				formula	C8H8N2
chebi:7566				Nifurtimox		287.294	ARFHIAQFJWUCFH-IZZDOVSWSA-N	Nifurtimox	CC1CS(=O)(=O)CCN1\\N=C\\c1ccc(o1)[N+]([O-])=O	C10H13N3O5S	InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3/b11-6+				cas	23256-30-6;	;kegg	C08002	D00833;	;formula	C10H13N3O5S
chebi:18904				(3R,6R)-1,3,4,6-tetrachlorocyclohexa-1,4-diene		HKAJKOBDBFGGIU-AWFVSMACSA-N	C6H4Cl4	InChI=1S/C6H4Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-3,6H/t3-,6-/m1/s1	(3R,6R)-1,3,4,6-tetrachlorocyclohexa-1,4-diene	Cl[C@@H]1C=C(Cl)[C@H](Cl)C=C1Cl	217.90676	1,3(R),4,6(R)-Tetrachloro-1,4-cyclohexadiene		chebi:513		um-bbd_compid	c0522;	;kegg	C06597;	;formula	C6H4Cl4
chebi:70308				Camphoratin I		InChI=1S/C28H44O2/c1-18(20(3)17-29)6-7-19(2)24-10-11-25-23-9-8-21-16-22(30)12-14-27(21,4)26(23)13-15-28(24,25)5/h6-7,9,18-21,24-26,29H,8,10-17H2,1-5H3/b7-6+/t18-,19+,20+,21-,24+,25-,26-,27-,28+/m0/s1	C28H44O2	412.64780	HCQKGAYOZHKURE-TVBBQBQJSA-N	[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)\\C=C\\[C@H](C)[C@H](C)CO)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2	(25S)-26-hydroxyergosta-7,22-dien-3-one				pmid	21028898;	;formula	C28H44O2
chebi:96188				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C28H33N5O6S	567.659	RZEXHRSKTOKTQU-DFIYOIEZSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3OC)O[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@H](C)CO	InChI=1S/C28H33N5O6S/c1-19-14-33(20(2)17-34)28(35)23-12-21(10-11-22-8-6-7-9-24(22)38-5)13-29-27(23)39-25(19)15-32(4)40(36,37)26-16-31(3)18-30-26/h6-9,12-13,16,18-20,25,34H,14-15,17H2,1-5H3/t19-,20+,25-/m0/s1		chebi:51683		lincs	LSM-7567;	;formula	C28H33N5O6S
chebi:38375				9-dodecenoic acid		C12H22O2	C12:1, n-3	9-Dodecensaeure	Dodec-9-ensaeure	FKLSONDBCYHMOQ-UHFFFAOYSA-N	198.30188	9-lauroleic acid	dodec-9-enoic acid	InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-4H,2,5-11H2,1H3,(H,13,14)	[H]C(CCCCCCCC(O)=O)=CCC	12:1, n-3		chebi:23867		cas	2382-40-3;	;pmid	4300983;	;formula	C12H22O2;	;lipid_maps_instance	LMFA01030041
chebi:48419				5-biphenyl-2-yl-1H-tetrazole		C13H10N4	InChI=1S/C13H10N4/c1-2-6-10(7-3-1)11-8-4-5-9-12(11)13-14-16-17-15-13/h1-9H,(H,14,15,16,17)	HLAYLOOJBAJIRU-UHFFFAOYSA-N	c1ccc(cc1)-c1ccccc1-c1nnn[nH]1	5-[1,1'-biphenyl]-2-yl-1H-tetrazole	222.24546				beilstein	6598349;	;formula	C13H10N4
chebi:89467				1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl		3,3,5,6-tetramethyl-2,3-dihydro-1H-inden-1-one	BXABKFVJTUQBMS-UHFFFAOYSA-N	InChI=1S/C13H16O/c1-8-5-10-11(6-9(8)2)13(3,4)7-12(10)14/h5-6H,7H2,1-4H3	C=1C=2C(CC(C2C=C(C1C)C)(C)C)=O	C13H16O	188.266		chebi:24789		hmdb	HMDB59683;	;pmid	24023812;	;formula	C13H16O
chebi:93828				5-chloro-7-[(4-ethyl-1-piperazinyl)-(3-pyridinyl)methyl]-8-quinolinol		InChI=1S/C21H23ClN4O/c1-2-25-9-11-26(12-10-25)20(15-5-3-7-23-14-15)17-13-18(22)16-6-4-8-24-19(16)21(17)27/h3-8,13-14,20,27H,2,9-12H2,1H3	382.887	C21H23ClN4O	XAFSFXYJOJWLJD-UHFFFAOYSA-N	CCN1CCN(CC1)C(C2=CN=CC=C2)C3=CC(=C4C=CC=NC4=C3O)Cl				lincs	LSM-4368;	;formula	C21H23ClN4O
chebi:119796				1-(cyclohexylmethyl)-4-phenylpiperazine		PMEZNKKHVUVRIR-UHFFFAOYSA-N	C17H26N2	C1CCC(CC1)CN2CCN(CC2)C3=CC=CC=C3	258.402	InChI=1S/C17H26N2/c1-3-7-16(8-4-1)15-18-11-13-19(14-12-18)17-9-5-2-6-10-17/h2,5-6,9-10,16H,1,3-4,7-8,11-15H2				lincs	LSM-31240;	;formula	C17H26N2
chebi:99782				LSM-11161		CCCN1[C@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)F)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCCOC	IYRJHNQZTHMZFV-VXSCBNMQSA-N	C24H30FN3O4	443.512	InChI=1S/C24H30FN3O4/c1-3-11-27-20-13-28-19(9-8-17(24(28)31)15-4-6-16(25)7-5-15)22(27)21(18(20)14-29)23(30)26-10-12-32-2/h4-9,18,20-22,29H,3,10-14H2,1-2H3,(H,26,30)/t18-,20-,21+,22+/m0/s1				lincs	LSM-11161;	;formula	C24H30FN3O4
chebi:75657				5-(carboxymethyl)uridine 5'-monophosphate		InChI=1S/C11H15N2O11P/c14-6(15)1-4-2-13(11(19)12-9(4)18)10-8(17)7(16)5(24-10)3-23-25(20,21)22/h2,5,7-8,10,16-17H,1,3H2,(H,14,15)(H,12,18,19)(H2,20,21,22)/t5-,7-,8-,10-/m1/s1	Uridine-5-oxyacetic acid 5'-monophosphate	[2,4-dioxo-1-(O(5)-phosphono-beta-D-ribofuranosyl)-1,2,3,4-tetrahydropyrimidin-5-yl]acetic acid	5-Oxyacetic acid 5'-ump	ZTPKIUNKMMFLJR-VPCXQMTMSA-N	C11H15N2O11P	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cc(CC(O)=O)c(=O)[nH]c1=O	5-carboxymethyluridine 5'-phosphate	5-(carboxymethyl)uridine 5'-phosphate	382.21740		chebi:27237		cas	76343-23-2;	;reaxys	945387;	;formula	C11H15N2O11P;	;pmid	6093890
chebi:3318				Calebassone		HVWCEUHZKLPKRE-VBHUBWESSA-N	InChI=1S/C40H48N4O2/c1-5-23-21-43(3)17-15-37-27-11-7-10-14-30(27)42-36-34-26-20-32-38(16-18-44(32,4)22-24(26)6-2)28-12-8-9-13-29(28)41(40(34,38)46)35(36)33(39(37,42)45)25(23)19-31(37)43/h5-14,25-26,31-36,45-46H,15-22H2,1-4H3/q+2/b23-5-,24-6-/t25-,26-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,43-,44-/m0/s1	Calebassone	616.836	C-Calebassine	C40H48N4O2	C\\C=C1\\C[N@+]2(C)CC[C@]34[C@@H]2C[C@@H]1[C@@H]1[C@@H]2[C@@H]([C@H]5[C@H]6C[C@H]7[C@@]8(CC[N@@+]7(C)C\\C6=C\\C)c6ccccc6N2[C@@]58O)N(c2ccccc32)[C@]41O				cas	7257-29-6;	;kegg	C09085;	;knapsack	C00001697;	;formula	C40H48N4O2
chebi:96397				1-[[(4R,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@H](C)CO	572.718	C29H40N4O6S	DYHTZISNAWRTSH-XMERXJNXSA-N	InChI=1S/C29H40N4O6S/c1-19-16-33(20(2)18-34)40(36,37)27-14-13-24(12-8-11-23-9-6-7-10-23)15-25(27)38-26(19)17-32(5)29(35)30-28-21(3)31-39-22(28)4/h13-15,19-20,23,26,34H,6-7,9-11,16-18H2,1-5H3,(H,30,35)/t19-,20-,26-/m1/s1		chebi:35618		lincs	LSM-7776;	;formula	C29H40N4O6S
chebi:5776		chebi:68140		hydrangenol		Oc1ccc(cc1)C1Cc2cccc(O)c2C(=O)O1	C15H12O4	256.25340	8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-isochromen-1-one	InChI=1S/C15H12O4/c16-11-6-4-9(5-7-11)13-8-10-2-1-3-12(17)14(10)15(18)19-13/h1-7,13,16-17H,8H2	DGKDFNDHPXVXHW-UHFFFAOYSA-N	8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one				wikipedia	Hydrangenol;	;kegg	C10262;	;formula	C15H12O4	256.25340;	;cas	480-47-7;	;pmid	13852592	9871657	23724681	21650157	2462259	8904816	10480329;	;knapsack	C00000217;	;reaxys	241860
chebi:81202				Uncarine B		Formosamine	JMIAZDVHNCCPDM-XJKYNJMSSA-N	InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13+,14-,18+,21-/m1/s1	C21H24N2O4	368.42630	COC(=O)C1=CO[C@H](C)[C@H]2CN3CC[C@@]4([C@@H]3C[C@H]12)C(=O)Nc1ccccc41				cas	6883-35-8;	;kegg	C17594;	;formula	C21H24N2O4
chebi:97571				(2R,3R,3aS,9bS)-N-cyclohexyl-7-(3-fluorophenyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide		C1CCC(CC1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CC(=CC=C5)F)[C@H]3N2)CO	VBHCGIGHTBBWQL-KRXUUXHPSA-N	InChI=1S/C24H28FN3O3/c25-15-6-4-5-14(11-15)17-9-10-20-21-18(12-28(20)24(17)31)19(13-29)22(27-21)23(30)26-16-7-2-1-3-8-16/h4-6,9-11,16,18-19,21-22,27,29H,1-3,7-8,12-13H2,(H,26,30)/t18-,19-,21+,22-/m1/s1	425.497	C24H28FN3O3				lincs	LSM-8950;	;formula	C24H28FN3O3
chebi:5952				Ipecoside		InChI=1S/C27H35NO12/c1-4-14-16(8-18-15-9-20(32)19(31)7-13(15)5-6-28(18)12(2)30)17(25(36)37-3)11-38-26(14)40-27-24(35)23(34)22(33)21(10-29)39-27/h4,7,9,11,14,16,18,21-24,26-27,29,31-35H,1,5-6,8,10H2,2-3H3/t14-,16+,18-,21-,22-,23+,24-,26+,27+/m1/s1	C27H35NO12	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@H]1N(CCc2cc(O)c(O)cc12)C(C)=O	565.567	QISXROCIXKXUPS-OWVLCBNUSA-N	Ipecoside				cas	15401-60-2;	;kegg	C09464;	;knapsack	C00001868;	;formula	C27H35NO12
chebi:35067				beta-EMGBL		beta-EMGBL	beta-Ethyl-beta-methyl-gamma-butyrolactone	128.169	C7H12O2	InChI=1S/C7H12O2/c1-3-7(2)4-6(8)9-5-7/h3-5H2,1-2H3	CHDAMWZEYINXCG-UHFFFAOYSA-N	CCC1(C)COC(=O)C1		chebi:37581		cas	50598-34-0;	;kegg	C13717;	;formula	C7H12O2
chebi:91632				4-chloro-2-[[4-(2-oxolanylmethylamino)-2-quinazolinyl]amino]phenol		AJOLDLJFDRWYOI-UHFFFAOYSA-N	InChI=1S/C19H19ClN4O2/c20-12-7-8-17(25)16(10-12)23-19-22-15-6-2-1-5-14(15)18(24-19)21-11-13-4-3-9-26-13/h1-2,5-8,10,13,25H,3-4,9,11H2,(H2,21,22,23,24)	370.833	C19H19ClN4O2	C1CC(OC1)CNC2=NC(=NC3=CC=CC=C32)NC4=C(C=CC(=C4)Cl)O				lincs	LSM-1459;	;formula	C19H19ClN4O2
chebi:106144				(2S)-2-[(4R,5S)-4-methyl-8-(4-methylphenyl)-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		HHBQEZHNSWTNJC-YZIHRLCOSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)CC4=CN=CN=C4)[C@@H](C)CO	InChI=1S/C27H34N4O4S/c1-19-5-7-23(8-6-19)24-9-10-27-25(11-24)35-26(16-30(4)15-22-12-28-18-29-13-22)20(2)14-31(21(3)17-32)36(27,33)34/h5-13,18,20-21,26,32H,14-17H2,1-4H3/t20-,21+,26-/m1/s1	510.650	C27H34N4O4S				lincs	LSM-17505;	;formula	C27H34N4O4S
chebi:114318				2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)thio]acetic acid		PQDXZFSCGCGOFN-UHFFFAOYSA-N	InChI=1S/C16H21N3O2S2/c1-16(2,3)8-4-5-9-10(6-8)23-14-12(9)13(17)18-15(19-14)22-7-11(20)21/h8H,4-7H2,1-3H3,(H,20,21)(H2,17,18,19)	CC(C)(C)C1CCC2=C(C1)SC3=NC(=NC(=C23)N)SCC(=O)O	351.490	C16H21N3O2S2				lincs	LSM-25778;	;formula	C16H21N3O2S2
chebi:111336				5,6-diphenyl-3-pyridin-4-yl-1,2,4-triazine		310.353	C20H14N4	HSJXYUNRWXCLBY-UHFFFAOYSA-N	InChI=1S/C20H14N4/c1-3-7-15(8-4-1)18-19(16-9-5-2-6-10-16)23-24-20(22-18)17-11-13-21-14-12-17/h1-14H	C1=CC=C(C=C1)C2=C(N=NC(=N2)C3=CC=NC=C3)C4=CC=CC=C4				lincs	LSM-22792;	;formula	C20H14N4
chebi:29579		chebi:42294		epothilone D		KOS-862	C27H41NO5S	XOZIUKBZLSUILX-GIQCAXHBSA-N	epothilone D	NSC 703147	Epo D	491.685	(-)-desoxyepothilone B	(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]oxacyclohexadec-13-ene-2,6-dione	12,13-desoxyepothilone B	12,13-deoxyepothilone B	InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1	KOS 862	(-)-epothilone D	NSC-703147	C1[C@](OC(C[C@@H](C(C([C@@H]([C@H]([C@H](CCCC(=C1)C)C)O)C)=O)(C)C)O)=O)(/C(=C/C=2N=C(SC2)C)/C)[H]		chebi:60831		pdbechem	EPD;	;kegg	C12039;	;formula	491.685	C27H41NO5S;	;lipid_maps_instance	LMPK04000001;	;cas	189453-10-9;	;drugbank	DB01873;	;pmid	26158758	22423084	10831849	22072399	24704457	24079664	21826439	23013328	15868148	25151331	17618407	25684676	15788167	23994325	15242255	23670541;	;knapsack	C00028253;	;reaxys	7754058
chebi:69237				pinusolide		Indol-3-carbinol	C21H30O4	1-Naphthalenecarboxylic acid, 5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-, methylester, (1S-(1alpha,4aalpha,5alpha,8abeta))-	WTKBZJAWPZXKJU-NLEAXPPASA-N	InChI=1S/C21H30O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h10,16-17H,1,5-9,11-13H2,2-4H3/t16-,17+,20+,21-/m0/s1	[H][C@@]12CCC(=C)[C@H](CCC3=CCOC3=O)[C@@]1(C)CCC[C@]2(C)C(=O)OC	346.46050		chebi:49193		cas	31685-80-0;	;pmid	21793559;	;formula	C21H30O4
chebi:59054				N-methylisatoic anhydride		1-methyl-3,1-benzoxazine-2,4-dione	Methyl-N-carboxyanthranilic anhydride	Cn1c2ccccc2c(=O)oc1=O	KJMRWDHBVCNLTQ-UHFFFAOYSA-N	InChI=1S/C9H7NO3/c1-10-7-5-3-2-4-6(7)8(11)13-9(10)12/h2-5H,1H3	N-Methyl IA	177.15680	C9H7NO3	1-methyl-2H-3,1-benzoxazine-2,4(1H)-dione				beilstein	383957;	;cas	10328-92-4;	;formula	C9H7NO3
chebi:99070				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		C27H28N4O5	NURZYHIHZDJTSB-ZMQLRHKASA-N	C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCC5=CC=CC=N5	488.536	InChI=1S/C27H28N4O5/c32-16-24-27-22(13-20(35-24)14-25(33)30-15-19-3-1-2-8-29-19)21-12-18(4-5-23(21)36-27)31-26(34)11-17-6-9-28-10-7-17/h1-10,12,20,22,24,27,32H,11,13-16H2,(H,30,33)(H,31,34)/t20-,22-,24+,27+/m0/s1				lincs	LSM-10449;	;formula	C27H28N4O5
chebi:51552				pentabromo(oxo)molybdate(2-)		[MoBr5O](2-)	pentabromidooxidomolybdate(V)	RFNCIPRYDFDWGY-UHFFFAOYSA-I	pentabromooxomolybdate(2-)	Br[Mo--](Br)(Br)(Br)(Br)=O	Br5MoO	InChI=1S/5BrH.Mo.O/h5*1H;;/q;;;;;+3;/p-5	511.45940	pentabromidooxidomolybdate(2-)				gmelin	305846;	;formula	Br5MoO
chebi:127186				3-[(3aS,4S,9bS)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		C1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=CC(=C4)C#N)CO)S(=O)(=O)C5=CC=C(C=C5)F	WTDKFZXRKKYFSG-GPUOULLFSA-N	InChI=1S/C25H22FN3O3S/c26-19-5-7-20(8-6-19)33(31,32)29-11-10-21-24(15-30)28-23-9-4-18(13-22(23)25(21)29)17-3-1-2-16(12-17)14-27/h1-9,12-13,21,24-25,28,30H,10-11,15H2/t21-,24+,25-/m0/s1	463.526	C25H22FN3O3S				lincs	LSM-38746;	;formula	C25H22FN3O3S
chebi:89521				PC(14:0/18:3(6Z,9Z,12Z))		GPCho(32:3)	GPCho(14:0/18:3)	Lecithin	PC(14:0/18:3w6)	PC(14:0/18:3n6)	GPCho(14:0/18:3w6)	1-Myristoyl-2-gamma-linolenoyl-sn-glycero-3-phosphocholine	InChI=1S/C40H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h14,16,19-20,23,25,38H,6-13,15,17-18,21-22,24,26-37H2,1-5H3/b16-14-,20-19-,25-23-/t38-/m1/s1	Phosphatidylcholine(14:0/18:3)	C40H74NO8P	PC(14:0/18:3)	VZQRMZUULSWEHB-XCFXQIAYSA-N	1-Myristoyl-2-g-linolenoyl-sn-glycero-3-phosphocholine	trimethyl(2-{[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)azanium	Phosphatidylcholine(32:3)	Phosphatidylcholine(14:0/18:3w6)	727.993	Phosphatidylcholine(14:0/18:3n6)	GPCho(14:0/18:3n6)	PC(32:3)	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC aa C32:3		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07875;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C40H74NO8P;	;pmid	24023812
chebi:62814				heme d cis-diol(2-)		ferroheme d(2-)	C34H32FeN4O6	haem d cis-diol(2-)	heme d cis-diol	{3,3'-[(2RS,3SR)-7,12-diethenyl-2,3-dihydroxy-3,8,13,17-tetramethyl-2,3-dihydroporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(4-)}ferrate(2)	GFRHEDKPMCXPFU-XCVPDAMTSA-J	Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC([O-])=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@](O)(CCC([O-])=O)[C@@]3(C)O	InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(44,12-11-32(41)42)33(6,43)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,43-44H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-4/t33-,34+;/m0./s1	648.48600	heme d(2-)	ferroheme d cis-diol(2-)		chebi:28965		metacyc	HEME_D;	;formula	C34H32FeN4O6;	;pmid	7663946	8621527
chebi:114352				N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-3-pyrrolidinecarboxamide		C1COC2=C(O1)C=CC(=C2)N3CC(CC3=O)C(=O)NC(CC4=CC=CC=C4)C5=NC6=CC=CC=C6N5	482.531	DRKIPNUDTIIJLM-UHFFFAOYSA-N	C28H26N4O4	InChI=1S/C28H26N4O4/c33-26-15-19(17-32(26)20-10-11-24-25(16-20)36-13-12-35-24)28(34)31-23(14-18-6-2-1-3-7-18)27-29-21-8-4-5-9-22(21)30-27/h1-11,16,19,23H,12-15,17H2,(H,29,30)(H,31,34)				lincs	LSM-25812;	;formula	C28H26N4O4
chebi:35246				GDP-D-galactose		guanosine 5'-[3-(D-galactopyranosyl) dihydrogen diphosphate]	605.34132	InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7+,8-,9+,10-,11-,14-,15?/m1/s1	C16H25N5O16P2	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O	MVMSCBBUIHUTGJ-IXDFUAJQSA-N		chebi:35245		formula	C16H25N5O16P2
chebi:129584				N-[[(2R,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C30H43N3O4/c1-21-18-33(22(2)20-34)30(36)26-16-24(15-14-23-10-6-4-7-11-23)17-31-28(26)37-27(21)19-32(3)29(35)25-12-8-5-9-13-25/h16-17,21-23,25,27,34H,4-13,18-20H2,1-3H3/t21-,22+,27+/m1/s1	509.681	C30H43N3O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@H]1CN(C)C(=O)C4CCCCC4)[C@@H](C)CO	YYTHOJUCWCOVJK-VHSZZVNMSA-N		chebi:35618		lincs	LSM-41135;	;formula	C30H43N3O4
chebi:110403				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		JUGVVXKOEIJUBH-FPLSKNHZSA-N	InChI=1S/C27H32N2O5/c1-16(18-5-3-2-4-6-18)28-26(32)14-20-13-22-21-12-19(29-25(31)11-17-7-8-17)9-10-23(21)34-27(22)24(15-30)33-20/h2-6,9-10,12,16-17,20,22,24,27,30H,7-8,11,13-15H2,1H3,(H,28,32)(H,29,31)/t16-,20+,22+,24-,27-/m1/s1	464.554	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	C27H32N2O5				lincs	LSM-21851;	;formula	C27H32N2O5
chebi:109527				2-(cyclohexylamino)-N-(4-ethylphenyl)-2-sulfanylideneacetamide		CCC1=CC=C(C=C1)NC(=O)C(=S)NC2CCCCC2	290.425	CAGPYNHFGUOVCO-UHFFFAOYSA-N	InChI=1S/C16H22N2OS/c1-2-12-8-10-14(11-9-12)17-15(19)16(20)18-13-6-4-3-5-7-13/h8-11,13H,2-7H2,1H3,(H,17,19)(H,18,20)	C16H22N2OS		chebi:22475		lincs	LSM-20925;	;formula	C16H22N2OS
chebi:94769				2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-propenamide		CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N	InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3	C14H15N3O5	JRURYQJSLYLRLN-UHFFFAOYSA-N	305.287		chebi:24689		lincs	LSM-5898;	;formula	C14H15N3O5
chebi:89085				PC(20:2(11Z,14Z)/18:3(9Z,12Z,15Z))		Phosphatidylcholine(38:5)	Phosphatidylcholine(20:2/18:3)	Lecithin	Phosphatidylcholine(20:2w6/18:3w3)	PC(20:2n6/18:3n3)	PC(20:2/18:3)	PC aa C38:5	PC(20:2w6/18:3w3)	GPCho(38:5)	PC(38:5)	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,24,44H,6-8,10,12-13,18-19,23,25-43H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,24-21-/t44-/m1/s1	1-Eicosadienoyl-2-alpha-linolenoyl-sn-glycero-3-phosphocholine	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	(2-{[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	C46H82NO8P	GPCho(20:2n6/18:3n3)	1-Eicosadienoyl-2-a-linolenoyl-sn-glycero-3-phosphocholine	GPCho(20:2w6/18:3w3)	808.121	Phosphatidylcholine(20:2n6/18:3n3)	ZWBUMNLEWHYPRH-HTEBOPLQSA-N	GPCho(20:2/18:3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08338;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO8P;	;pmid	24023812
chebi:129962				4-[[[(2S,3S)-8-[[cyclopropyl(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C28H35N3O6	KUULAZFVSMPUFO-YYULODDRSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	InChI=1S/C28H35N3O6/c1-17-13-31(18(2)16-32)27(34)23-12-22(29-26(33)20-8-9-20)10-11-24(23)37-25(17)15-30(3)14-19-4-6-21(7-5-19)28(35)36/h4-7,10-12,17-18,20,25,32H,8-9,13-16H2,1-3H3,(H,29,33)(H,35,36)/t17-,18+,25+/m0/s1	509.595		chebi:22723		lincs	LSM-41513;	;formula	C28H35N3O6
chebi:1188				2-methoxy-17beta-estradiol 3-sulfate		InChI=1S/C19H26O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15,18,20H,3-8H2,1-2H3,(H,21,22,23)/t12-,13+,15-,18-,19-/m0/s1	382.473	HKVMUVAMCRTTDB-SSTWWWIQSA-N	COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1OS(O)(=O)=O	2-Methoxyestradiol-17beta 3-sulfate	C19H26O6S		chebi:16158		kegg	C08359;	;formula	C19H26O6S
chebi:130100				[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-(3-pyridinyl)methanone		COC1=CC=CC=C1C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)C5=CN=CC=C5	C28H31N3O3	InChI=1S/C28H31N3O3/c1-34-26-9-3-2-8-23(26)20-10-12-21(13-11-20)27-24-18-30(28(33)22-7-6-14-29-17-22)15-4-5-16-31(24)25(27)19-32/h2-3,6-14,17,24-25,27,32H,4-5,15-16,18-19H2,1H3/t24-,25-,27+/m0/s1	KAWIPUFCWVTOPB-OHSXHVKISA-N	457.565				lincs	LSM-41650;	;formula	C28H31N3O3
chebi:118866				2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(1-methyl-4-imidazolyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide		CN1C=C(N=C1)S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	C24H26N4O5S	InChI=1S/C24H26N4O5S/c1-28-14-24(25-16-28)34(31,32)27-21-12-11-20(33-22(21)15-29)13-23(30)26-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-12,14,16,20-22,27,29H,13,15H2,1H3,(H,26,30)/t20-,21-,22+/m1/s1	RYZOUXVVIYMMJY-VSKRKVRLSA-N	482.554				lincs	LSM-30315;	;formula	C24H26N4O5S
chebi:119240				LSM-30689		C34H40N4O5	InChI=1S/C34H40N4O5/c1-22-18-38(23(2)20-39)33(40)32-31(26-14-8-10-16-28(26)37(32)4)25-13-7-6-12-24(25)21-43-30(22)19-36(3)34(41)35-27-15-9-11-17-29(27)42-5/h6-17,22-23,30,39H,18-21H2,1-5H3,(H,35,41)/t22-,23-,30+/m0/s1	584.706	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=CC=C4OC)C5=CC=CC=C5N2C)[C@@H](C)CO	AYMJUORULYIZBX-ZTNZZFSWSA-N		chebi:46867		lincs	LSM-30689;	;formula	C34H40N4O5
chebi:29179		chebi:15186	chebi:10689		tRNA(Ser)		tRNA(Ser)	serine tRNA	C10H17O10PR2(C5H8O6PR)n	transfer RNA-Ser		chebi:17843		kegg	C01650;	;formula	C10H17O10PR2(C5H8O6PR)n
chebi:60115				(S)-nipecotamide		(S)-nipecotic acid amide	C6H12N2O	NC(=O)[C@H]1CCCNC1	(3S)-piperidine-3-carboxamide	(3S)-nipecotic acid amide	(3S)-hexahydronicotinamide	128.17230	InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)/t5-/m0/s1	(S)-piperidine-3-carboxamide	BVOCPVIXARZNQN-YFKPBYRVSA-N		chebi:60116		formula	C6H12N2O
chebi:66807				ochracenomicin A		C19H16O6	CC1CC(=O)C2(O)C3=C(C=CC2(O)C1)C(=O)c1c(O)cccc1C3=O	InChI=1S/C19H16O6/c1-9-7-13(21)19(25)15-11(5-6-18(19,24)8-9)16(22)14-10(17(15)23)3-2-4-12(14)20/h2-6,9,20,24-25H,7-8H2,1H3	4a,8,12b-trihydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione	340.32670	HRKDTQUJICJRIH-UHFFFAOYSA-N	4a,8,12b-trihydroxy-3-methyl-3,4,4a,12b-tetrahydrotetraphene-1,7,12(2H)-trione		chebi:25830		pmid	7775274;	;formula	C19H16O6
chebi:31923				novobiocic acid		N-(4,7-dihydroxy-8-methyl-2-oxo-2H-chromen-3-yl)-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide	Novobiocic acid	N-(4,7-Dihydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl)-4-hydroxy-3-(3-methyl-2-butenyl)benzamide	InChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)	NMCFFEJWADWZTI-UHFFFAOYSA-N	395.40520	CC(C)=CCc1cc(ccc1O)C(=O)Nc1c(O)c2ccc(O)c(C)c2oc1=O	C22H21NO6		chebi:22702		cas	485-23-4;	;kegg	C12474;	;pmid	237214	12680772	11216669;	;formula	C22H21NO6;	;reaxys	360687
chebi:81788				cymoxanil		1-(2-Cyano-2-methoxyiminoacetyl)-3-ethylurea	2-cyano-N-(ethylcarbamoyl)-2-(methoxyimino)acetamide	198.17930	XERJKGMBORTKEO-UHFFFAOYSA-N	CCNC(=O)NC(=O)C(=NOC)C#N	InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)	C7H10N4O3		chebi:18379	chebi:36816		pesticides	cymoxanil;	;kegg	C18498;	;formula	C7H10N4O3;	;cas	57966-95-7;	;reaxys	2214017;	;pmid	25236328	25212392	24791955	25306333
chebi:107062				4-[(4-fluorophenyl)-(6-hydroxy-2-methyl-5-thiazolo[3,2-b][1,2,4]triazolyl)methyl]-1-piperazinecarboxylic acid ethyl ester		419.475	JBXLBQUMKOUYSF-UHFFFAOYSA-N	InChI=1S/C19H22FN5O3S/c1-3-28-19(27)24-10-8-23(9-11-24)15(13-4-6-14(20)7-5-13)16-17(26)25-18(29-16)21-12(2)22-25/h4-7,15,26H,3,8-11H2,1-2H3	CCOC(=O)N1CCN(CC1)C(C2=CC=C(C=C2)F)C3=C(N4C(=NC(=N4)C)S3)O	C19H22FN5O3S		chebi:48683		lincs	LSM-18416;	;formula	C19H22FN5O3S
chebi:108488				2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]thio]-N-(2-furanylmethyl)acetamide		InChI=1S/C21H19N3O4S/c1-26-18-8-6-14(10-19(18)27-2)17-7-5-15(11-22)21(24-17)29-13-20(25)23-12-16-4-3-9-28-16/h3-10H,12-13H2,1-2H3,(H,23,25)	RJPBPYIQAXBWNN-UHFFFAOYSA-N	C21H19N3O4S	409.460	COC1=C(C=C(C=C1)C2=NC(=C(C=C2)C#N)SCC(=O)NCC3=CC=CO3)OC				lincs	LSM-19864;	;formula	C21H19N3O4S
chebi:111314				1-(4-fluorophenyl)-4-hydroxy-3-pyrazolecarboxylic acid ethyl ester		250.226	WRWOTBYUDNAZFR-UHFFFAOYSA-N	InChI=1S/C12H11FN2O3/c1-2-18-12(17)11-10(16)7-15(14-11)9-5-3-8(13)4-6-9/h3-7,16H,2H2,1H3	C12H11FN2O3	CCOC(=O)C1=NN(C=C1O)C2=CC=C(C=C2)F				lincs	LSM-22770;	;formula	C12H11FN2O3
chebi:119746				1-[[(2S,3R)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-fluorophenyl)-1-methylurea		C27H33FN4O4	InChI=1S/C27H33FN4O4/c1-17-14-32(18(2)16-33)26(34)23-11-20(19-7-4-5-8-19)13-29-25(23)36-24(17)15-31(3)27(35)30-22-10-6-9-21(28)12-22/h6-7,9-13,17-18,24,33H,4-5,8,14-16H2,1-3H3,(H,30,35)/t17-,18+,24-/m1/s1	496.575	SHPIGGYHGMASQB-NXMSCROESA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)F)[C@@H](C)CO				lincs	LSM-31190;	;formula	C27H33FN4O4
chebi:114934				[(2S)-1,3-dimethyl-3'-nitro-1'-spiro[cyclohepta[d]imidazol-3-ium-2,4'-cyclohexa-2,5-diene]ylidene]-dioxidoammonium		CWMIMOPIOOXSEA-UHFFFAOYSA-N	CN1C2=CC=CC=CC2=[N+](C13C=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-])C	314.297	C15H14N4O4	InChI=1S/C15H14N4O4/c1-16-12-6-4-3-5-7-13(12)17(2)15(16)9-8-11(18(20)21)10-14(15)19(22)23/h3-10H,1-2H3				lincs	LSM-26397;	;formula	C15H14N4O4
chebi:127504				1-[(2R,3R)-2-[[(3,5-dimethyl-4-isoxazolyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		InChI=1S/C26H39N5O7S/c1-15(2)27-26(34)28-21-8-9-22-20(10-21)11-24(33)31(17(4)14-32)12-16(3)23(37-22)13-30(7)39(35,36)25-18(5)29-38-19(25)6/h8-10,15-17,23,32H,11-14H2,1-7H3,(H2,27,28,34)/t16-,17+,23+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)S(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO	ZAUKJSIMJFTPRR-DGGJZMOXSA-N	C26H39N5O7S	565.684		chebi:35618		lincs	LSM-39062;	;formula	C26H39N5O7S
chebi:122336				2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[3-(4-morpholinyl)propyl]acetamide		JNAWISBSOJGFKT-AABGKKOBSA-N	C22H32N4O5	C1COCCN1CCCNC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3	InChI=1S/C22H32N4O5/c27-16-20-19(25-22(29)14-17-4-1-2-7-23-17)6-5-18(31-20)15-21(28)24-8-3-9-26-10-12-30-13-11-26/h1-2,4-7,18-20,27H,3,8-16H2,(H,24,28)(H,25,29)/t18-,19+,20+/m1/s1	432.514				lincs	LSM-33779;	;formula	C22H32N4O5
chebi:116127				5-thiophen-2-yl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine		270.235	XMKJDVXRDGBKRF-UHFFFAOYSA-N	C1=CSC(=C1)C2=NC3=NC=NN3C(=C2)C(F)(F)F	InChI=1S/C10H5F3N4S/c11-10(12,13)8-4-6(7-2-1-3-18-7)16-9-14-5-15-17(8)9/h1-5H	C10H5F3N4S				lincs	LSM-27583;	;formula	C10H5F3N4S
chebi:84241				1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)		XLNCEHRXXWQMPK-MJUMVPIBSA-N	(2R)-3-[(hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propane-1,2-diyl dioctanoate	CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC	InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20-,21+,22+,23-,24-,25-/m1/s1	PIP2[4',5'](8:0/8:0)	746.56640	C25H49O19P3		chebi:18348	chebi:87657		reaxys	9378085;	;formula	C25H49O19P3
chebi:47909		chebi:20157	chebi:13604	chebi:1626		3-oxo Delta(4)-steroid		3-oxo-Delta(4)-steroid	3-oxo Delta(4)-steroids	CC12CCCC1C1CCC3=CC(=O)CCC3(C)C1CC2	MSEZLHAVPJYYIQ-UHFFFAOYSA-N	3-Oxo-delta4-steroid	C19H28O	272.42500	InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h12,15-17H,3-11H2,1-2H3		chebi:47788	chebi:51689		kegg	C00619;	;formula	C19H28O
chebi:127789				1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-methylsulfonyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone		InChI=1S/C19H25N3O6S/c1-27-8-16(24)21-9-19(10-21)11-22(29(3,25)26)15(7-23)18-17(19)13-5-4-12(28-2)6-14(13)20-18/h4-6,15,20,23H,7-11H2,1-3H3/t15-/m1/s1	C19H25N3O6S	COCC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)S(=O)(=O)C	423.485	FDAMVFKBRUGOGM-OAHLLOKOSA-N				lincs	LSM-39345;	;formula	C19H25N3O6S
chebi:127043				(1S)-N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C25H28F2N4O3	PMKCOENNFNFKHO-HXUWFJFHSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](NCC34CCN(CC4)C(=O)NC5=C(C=C(C=C5)F)F)CO	InChI=1S/C25H28F2N4O3/c1-30-21-12-16(34-2)4-5-17(21)22-23(30)20(13-32)28-14-25(22)7-9-31(10-8-25)24(33)29-19-6-3-15(26)11-18(19)27/h3-6,11-12,20,28,32H,7-10,13-14H2,1-2H3,(H,29,33)/t20-/m1/s1	470.513				lincs	LSM-38606;	;formula	C25H28F2N4O3
chebi:122277				2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]-N,N-dimethylacetamide		XITZEOXYAYTYOD-CFVMTHIKSA-N	356.439	InChI=1S/C16H24N2O5S/c1-18(2)16(20)10-12-8-9-14(15(11-19)23-12)17-24(21,22)13-6-4-3-5-7-13/h3-7,12,14-15,17,19H,8-11H2,1-2H3/t12-,14+,15-/m0/s1	C16H24N2O5S	CN(C)C(=O)C[C@@H]1CC[C@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2				lincs	LSM-33720;	;formula	C16H24N2O5S
chebi:97022				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(3-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=CC=C3)OC)N=N2)[C@H](C)CO	459.583	InChI=1S/C24H37N5O4/c1-18-12-29(19(2)16-30)24(31)9-6-10-28-14-21(25-26-28)17-33-23(18)15-27(3)13-20-7-5-8-22(11-20)32-4/h5,7-8,11,14,18-19,23,30H,6,9-10,12-13,15-17H2,1-4H3/t18-,19+,23-/m0/s1	C24H37N5O4	RQWMQWHENJCHFR-YYDVJCTNSA-N		chebi:24995		lincs	LSM-8401;	;formula	C24H37N5O4
chebi:127298				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		C33H39N5O4	InChI=1S/C33H39N5O4/c1-22-17-38(23(2)21-39)33(41)28-16-26(35-32(40)15-25-19-37(4)29-8-6-5-7-27(25)29)9-10-30(28)42-31(22)20-36(3)18-24-11-13-34-14-12-24/h5-14,16,19,22-23,31,39H,15,17-18,20-21H2,1-4H3,(H,35,40)/t22-,23-,31-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)CC5=CC=NC=C5)[C@@H](C)CO	569.695	NHCHRXXZNQAEEO-BVXAZASISA-N				lincs	LSM-38858;	;formula	C33H39N5O4
chebi:79358				ibha#26		InChI=1S/C30H45NO8/c1-20(13-9-7-5-3-4-6-8-10-14-22(32)17-28(34)35)37-30-26(33)18-27(21(2)38-30)39-29(36)24-19-31-25-16-12-11-15-23(24)25/h11-12,15-16,19-22,26-27,30-33H,3-10,13-14,17-18H2,1-2H3,(H,34,35)/t20-,21+,22-,26-,27-,30-/m1/s1	C[C@H](CCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12	3R-hydroxy-14R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-pentadecanoic acid	547.68020	C30H45NO8	UWTXRGDQDGZEBX-RZEARGRZSA-N	(3R,14R)-14-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxypentadecanoic acid		chebi:79024	chebi:61355	chebi:25384		cas	1355683-32-7;	;smid	ibha%2326%0D;	;pmid	22239548;	;formula	C30H45NO8;	;reaxys	22233530
chebi:106422				N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C19H31N3O5S	413.533	FTRBQWVEVPNQIS-SUNYJGFJSA-N	InChI=1S/C19H31N3O5S/c1-13-10-21(3)14(2)12-27-17-9-15(20-28(6,24)25)7-8-16(17)19(23)22(4)11-18(13)26-5/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14-,18+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-17781;	;formula	C19H31N3O5S
chebi:75891				alpha-L-rhamnofuranoside		C6H11O5R	C[C@H](O)[C@@H]1O[C@@H](O[*])[C@H](O)[C@@H]1O	alpha-L-rhamnofuranosid	163.14850	alpha-L-rhamnofuranosides				formula	C6H11O5R
chebi:84826				1-(1Z-octadecenyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine		C42H84NO7P	CCCCCCCCCCCCCCCC\\C=C/OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	746.09260	InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h34,37,41H,6-33,35-36,38-40H2,1-5H3/b37-34-/t41-/m1/s1	OIICTMOQBYZCDA-IIKIFWEUSA-N	PC(P-18:0/16:0)	(2R)-2-(hexadecanoyloxy)-3-[(1Z)-octadec-1-en-1-yloxy]propyl 2-(trimethylammonio)ethyl phosphate		chebi:17810		formula	C42H84NO7P;	;lipid_maps_instance	LMGP01030052
chebi:112745				2-[2-methoxyethyl-(1-oxo-2-thiophen-2-ylethyl)amino]-N-[(4-methoxyphenyl)methyl]-2-(4-propan-2-ylphenyl)acetamide		C28H34N2O4S	CC(C)C1=CC=C(C=C1)C(C(=O)NCC2=CC=C(C=C2)OC)N(CCOC)C(=O)CC3=CC=CS3	494.648	YGUJXWRSBKIISC-UHFFFAOYSA-N	InChI=1S/C28H34N2O4S/c1-20(2)22-9-11-23(12-10-22)27(28(32)29-19-21-7-13-24(34-4)14-8-21)30(15-16-33-3)26(31)18-25-6-5-17-35-25/h5-14,17,20,27H,15-16,18-19H2,1-4H3,(H,29,32)				lincs	LSM-24155;	;formula	C28H34N2O4S
chebi:87251				monoacylglycerol 16:0		330.5026	C19H38O4	monoacylglycerol (16:0)	MG(16:0)	[*]OCC(CO[*])O[*]		chebi:17408		pmid	25502724;	;formula	C19H38O4
chebi:123600				1-(3,5-dichlorophenyl)-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]urea		WAMQJZQECGGADK-JENIJYKNSA-N	InChI=1S/C20H27Cl2N5O3/c1-12(2)18-10-27(26-25-18)6-5-16-3-4-17(19(11-28)30-16)24-20(29)23-15-8-13(21)7-14(22)9-15/h7-10,12,16-17,19,28H,3-6,11H2,1-2H3,(H2,23,24,29)/t16-,17-,19+/m0/s1	456.367	C20H27Cl2N5O3	CC(C)C1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC(=CC(=C3)Cl)Cl				lincs	LSM-35042;	;formula	C20H27Cl2N5O3
chebi:16184		chebi:20777	chebi:12253	chebi:2279		7-O-acetylsalutaridinol		4-hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-7alpha-yl acetate	InChI=1S/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/t15-,17+,21+/m1/s1	7-O-Acetylsalutaridinol	DNOMLUPMYHAJIY-KUDFPVQQSA-N	COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O	371.42694	C21H25NO5	Salutaridinol acetate	7-O-acetylsalutaridinol				beilstein	6826994;	;kegg	C05322;	;formula	C21H25NO5
chebi:66317				rotundifolioside J		C48H78O16	911.12330	YYFFLJVNDZHSNP-KNFUFYRCSA-N	[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C=C[C@]24OC[C@@]5(CC[C@@H](C)[C@H](C)[C@@]25[H])[C@H](O)C[C@@]34C)C1(C)C	(3beta,16alpha)-16-hydroxy-13,28-epoxyurs-11-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-6-deoxy-beta-D-galactopyranoside	13beta,28-epoxy-16alpha-hydroxyurs-11-en-3beta-yl alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranoside	InChI=1S/C48H78O16/c1-21-10-16-47-20-58-48(39(47)22(21)2)17-12-27-44(7)14-13-29(43(5,6)26(44)11-15-45(27,8)46(48,9)18-28(47)50)62-41-37(34(55)31(52)24(4)60-41)64-42-38(35(56)32(53)25(19-49)61-42)63-40-36(57)33(54)30(51)23(3)59-40/h12,17,21-42,49-57H,10-11,13-16,18-20H2,1-9H3/t21-,22+,23+,24-,25-,26+,27-,28-,29+,30+,31+,32-,33-,34+,35+,36-,37-,38-,39-,40+,41+,42+,44+,45-,46+,47+,48+/m1/s1		chebi:37407		reaxys	9468714;	;formula	C48H78O16;	;pmid	12672986
chebi:57503				anthocyanidin 3,5-di-O-beta-D-glucoside betaine		an anthocyanidin 3,5-di-O-beta-D-glucoside	OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O	C27H28O15R2				formula	C27H28O15R2
chebi:121678				N-(2-cyano-1-cyclopentenyl)-1-ethyl-3-pyrazolecarboxamide		230.266	InChI=1S/C12H14N4O/c1-2-16-7-6-11(15-16)12(17)14-10-5-3-4-9(10)8-13/h6-7H,2-5H2,1H3,(H,14,17)	UXRZWQHCEIXAAF-UHFFFAOYSA-N	CCN1C=CC(=N1)C(=O)NC2=C(CCC2)C#N	C12H14N4O				lincs	LSM-33121;	;formula	C12H14N4O
chebi:93020				N'-[(4-chlorophenyl)-oxomethyl]-2-thiophen-2-yl-4-thiazolecarbohydrazide		363.844	C15H10ClN3O2S2	InChI=1S/C15H10ClN3O2S2/c16-10-5-3-9(4-6-10)13(20)18-19-14(21)11-8-23-15(17-11)12-2-1-7-22-12/h1-8H,(H,18,20)(H,19,21)	ULSMZGGENQYXHL-UHFFFAOYSA-N	C1=CSC(=C1)C2=NC(=CS2)C(=O)NNC(=O)C3=CC=C(C=C3)Cl				lincs	LSM-3295;	;formula	C15H10ClN3O2S2
chebi:131133				(3aS,4R,9bR)-8-(1-cyclohexenyl)-N-cyclopentyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		C25H35N3O2	409.565	InChI=1S/C25H35N3O2/c1-27-22-12-11-18(17-7-3-2-4-8-17)15-21(22)24-20(23(27)16-29)13-14-28(24)25(30)26-19-9-5-6-10-19/h7,11-12,15,19-20,23-24,29H,2-6,8-10,13-14,16H2,1H3,(H,26,30)/t20-,23+,24-/m1/s1	CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CCCCC4)C(=O)NC5CCCC5)CO	WPJYQKYCRIBKOI-FGCOXFRFSA-N				lincs	LSM-42681;	;formula	C25H35N3O2
chebi:77062				methylselenenic acid		UFBVEWIZXZVVOD-UHFFFAOYSA-N	methaneselenenic acid	InChI=1S/CH4OSe/c1-3-2/h2H,1H3	CH4OSe	111.00000	C[Se]O				reaxys	1813991;	;formula	CH4OSe
chebi:84987				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/22:1(13Z))		1235.58010	Ganglioside GM3 (d18:1/22:1(13Z))	WVVWYQOPRPVQFM-QODCBXQFSA-N	(2S,3R,4E)-2-[(13Z)-docos-13-enoylamino]-3-hydroxyoctadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC\\C=C/CCCCCCCC	InChI=1S/C63H114N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(73)65-44(45(70)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-81-60-55(77)54(76)57(49(41-68)83-60)84-61-56(78)59(53(75)48(40-67)82-61)86-63(62(79)80)38-46(71)51(64-43(3)69)58(85-63)52(74)47(72)39-66/h18-19,34,36,44-49,51-61,66-68,70-72,74-78H,4-17,20-33,35,37-42H2,1-3H3,(H,64,69)(H,65,73)(H,79,80)/b19-18-,36-34+/t44-,45+,46-,47+,48+,49+,51+,52+,53-,54+,55+,56+,57+,58+,59-,60+,61-,63-/m0/s1	GM3-d18:1/22:1	C63H114N2O21		chebi:36541		hmdb	HMDB11930;	;formula	C63H114N2O21
chebi:119540				(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		KFAQLLCHSMBKLV-OSWQYVSFSA-N	C27H33N3O6	InChI=1S/C27H33N3O6/c1-18-13-30(19(2)16-31)27(32)22-10-20(6-5-9-33-4)12-28-26(22)36-25(18)15-29(3)14-21-7-8-23-24(11-21)35-17-34-23/h7-8,10-12,18-19,25,31H,9,13-17H2,1-4H3/t18-,19+,25+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	495.568				lincs	LSM-30987;	;formula	C27H33N3O6
chebi:52669				2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid		OABFYXXSGQYCAM-UHFFFAOYSA-N	C7H14NO9P	287.16110	NC(CC(O)C(O)C(=O)COP(O)(O)=O)C(O)=O	2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid	InChI=1S/C7H14NO9P/c8-3(7(12)13)1-4(9)6(11)5(10)2-17-18(14,15)16/h3-4,6,9,11H,1-2,8H2,(H,12,13)(H2,14,15,16)		chebi:35871		formula	C7H14NO9P
chebi:29392				disulfanediolate(2-)		disulfane-1,2-bis(olate)	InChI=1S/H2O2S2/c1-3-4-2/h1-2H/p-2	bis(oxidosulfate)(S--S)(2-)	96.13080	[OSSO](2-)	JARODAOQOSWMRF-UHFFFAOYSA-L	O2S2	OSSO(2-)	[O-]SS[O-]				gmelin	239573;	;formula	O2S2
chebi:101508				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-phenyl-1-(2-pyridinylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester		C25H25N3O4	HHLLHWFWRSRSTM-RLBLXZPPSA-N	InChI=1S/C25H25N3O4/c1-32-25(31)23-20(15-29)19-14-27-21(22(19)28(23)13-17-9-5-6-12-26-17)11-10-18(24(27)30)16-7-3-2-4-8-16/h2-12,19-20,22-23,29H,13-15H2,1H3/t19-,20-,22+,23-/m0/s1	431.485	COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@@H]2N1CC5=CC=CC=N5)CO		chebi:46874		lincs	LSM-12871;	;formula	C25H25N3O4
chebi:112803				1-[(5-methoxy-6-oxo-1-cyclohexa-2,4-dienylidene)methylamino]-3-(3-methoxypropyl)thiourea		C13H19N3O3S	InChI=1S/C13H19N3O3S/c1-18-8-4-7-14-13(20)16-15-9-10-5-3-6-11(19-2)12(10)17/h3,5-6,9,15H,4,7-8H2,1-2H3,(H2,14,16,20)	MWWASCOHZQQGCR-UHFFFAOYSA-N	COCCCNC(=S)NNC=C1C=CC=C(C1=O)OC	297.375				lincs	LSM-24213;	;formula	C13H19N3O3S
chebi:83785				1-palmitoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate		1-palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphate	720.95550	PA(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	C41H69O8P	NXXSEGVRTTVEEI-QPKMWZFCSA-N	(2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	InChI=1S/C41H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,39H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3,(H2,44,45,46)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t39-/m1/s1	PA(16:0/22:6)	1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphate		chebi:29089		formula	C41H69O8P;	;lipid_maps_instance	LMGP10010038
chebi:63831				(24S)-5beta-cholestane-3alpha,7alpha,24-triol		5beta-cholestan-3alpha,7alpha,24(S)-triol	C27H48O3	InChI=1S/C27H48O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1	420.66820	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C	VDKSIHRRZLCAGD-HQDRACASSA-N	(24S)-5beta-cholestane-3alpha,7alpha,24-triol		chebi:48700		formula	C27H48O3
chebi:72442				sapintoxin D		InChI=1S/C30H37NO8/c1-15-11-22-28(36,24(15)34)13-18(14-32)12-20-23-27(4,5)30(23,39-17(3)33)25(16(2)29(20,22)37)38-26(35)19-9-7-8-10-21(19)31-6/h7-12,16,20,22-23,25,31-32,36-37H,13-14H2,1-6H3/t16-,20+,22-,23-,25-,28-,29-,30-/m1/s1	UPAIGGMQTARRMN-CSSCWBSHSA-N	(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl 2-(methylamino)benzoate	phorbol 12-(2-methylamino)benzoate 13-acetate	[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)c1ccccc1NC)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C	539.61670	C30H37NO8		chebi:37532		cas	80998-07-8;	;reaxys	6553923;	;formula	C30H37NO8;	;pmid	15234976	7602494	23352416	21542090	8425273	11513612	2912580	19512879	2323005	2385570
chebi:119418				LSM-30867		InChI=1S/C28H37N3O5S/c1-6-37(34,35)29(4)16-25-19(2)15-31(20(3)17-32)28(33)27-26(22-12-8-7-11-21(22)18-36-25)23-13-9-10-14-24(23)30(27)5/h7-14,19-20,25,32H,6,15-18H2,1-5H3/t19-,20-,25-/m1/s1	527.678	DWJGCUYEXVCCPK-UMEGOILYSA-N	CCS(=O)(=O)N(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C3=CC=CC=C3CO1)C4=CC=CC=C4N2C)[C@H](C)CO)C	C28H37N3O5S		chebi:46867		lincs	LSM-30867;	;formula	C28H37N3O5S
chebi:63900				3,16-dihydroxypalmitic acid		ZGYXOTYZKRXDBF-UHFFFAOYSA-N	C16H32O4	OCCCCCCCCCCCCCC(O)CC(O)=O	288.42290	3,16-dihydroxyhexadecanoic acid	InChI=1S/C16H32O4/c17-13-11-9-7-5-3-1-2-4-6-8-10-12-15(18)14-16(19)20/h15,17-18H,1-14H2,(H,19,20)		chebi:15904	chebi:59845	chebi:10615	chebi:35972		reaxys	20870964;	;formula	C16H32O4
chebi:87727				(R)-prasugrel(1+)		374.451	DTGLZDAWLRGWQN-LJQANCHMSA-O	C20H21FNO3S	[NH+]1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@H](C3=C(C=CC=C3)F)C(=O)C4CC4	2-(acetyloxy)-5-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium	InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3/p+1/t19-/m1/s1				formula	C20H21FNO3S
chebi:85682				diacylglycerol 30:1		C33H62O5	[*]OCC(CO[*])O[*]	538.8424	diacylglycerol (30:1)		chebi:18035		formula	C33H62O5
chebi:34382				4-(N-Maleimido)phenyltrimethylammonium iodide		4-(N-Maleimido)phenyltrimethylammonium iodide	InChI=1S/C13H15N2O2.HI/c1-15(2,3)11-6-4-10(5-7-11)14-12(16)8-9-13(14)17;/h4-9H,1-3H3;1H/q+1;/p-1	358.175	MPTA	BFXYMHXQRLNFAF-UHFFFAOYSA-M	[I-].C[N+](C)(C)c1ccc(cc1)N1C(=O)C=CC1=O	C13H15N2O2.I				cas	17804-54-5;	;kegg	C13678;	;formula	C13H15N2O2.I
chebi:125235				(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)-1-triazolyl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxo-1-azetidinyl)phenyl]methyl]-2-spiro[indole-3,2'-oxolane]one		FTKXCBYAQTWBTF-HSLFHSRNSA-N	665.855	C[C@@H]1[C@H]([C@@H](O[C@]12C3=CC=CC=C3N(C2=O)CC4=CC(=CC=C4)N5CCC5=O)CCN6C=C(N=N6)CCO)[Si](C)(C)C7=CC=C(C=C7)OC	C37H43N5O5Si	InChI=1S/C37H43N5O5Si/c1-25-35(48(3,4)30-14-12-29(46-2)13-15-30)33(16-19-40-24-27(18-21-43)38-39-40)47-37(25)31-10-5-6-11-32(31)42(36(37)45)23-26-8-7-9-28(22-26)41-20-17-34(41)44/h5-15,22,24-25,33,35,43H,16-21,23H2,1-4H3/t25-,33+,35-,37+/m1/s1		chebi:50695		lincs	LSM-36703;	;formula	C37H43N5O5Si
chebi:90163				beta-D-3-sulfogalactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(1-)		C16H26NO16SR2	beta-D-3-sulfogalactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)S(=O)(=O)[O-]	520.442	sulfated glycosphingolipid SM2(1-)		chebi:84733		pmid	11707436;	;formula	C16H26NO16SR2
chebi:63823				3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate		[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C([O-])=O	3alpha,7alpha,12alpha,24xi-tetrahydroxy-5beta-cholestan-26-oate	3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate	465.64260	InChI=1S/C27H46O6/c1-14(5-8-21(29)15(2)25(32)33)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/p-1/t14-,15?,16+,17-,18-,19+,20+,21?,22-,23+,24+,26+,27-/m1/s1	3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoate	FAYYTQMQTAKHRM-QDVPYJSNSA-M	C27H45O6		chebi:50160		formula	C27H45O6
chebi:68017				nigrasin F		CC(=C)[C@@H]1Cc2c(O1)cc(O)c1C(=O)[C@@]3(O)Oc4cc(O)ccc4[C@@]3(CC=C(C)C)Oc21	HUMOTOGWFSSVMP-PISWEHOVSA-N	InChI=1S/C25H24O7/c1-12(2)7-8-24-16-6-5-14(26)9-20(16)31-25(24,29)23(28)21-17(27)11-19-15(22(21)32-24)10-18(30-19)13(3)4/h5-7,9,11,18,26-27,29H,3,8,10H2,1-2,4H3/t18-,24+,25+/m0/s1	(2S*,6aS,11bR)-5,6a,9-trihydroxy-11b-(3-methylbut-2-en-1-yl)-2-(prop-1-en-2-yl)-1,2,6a,11b-tetrahydro-6H-[1]benzofuro[3,2-b]furo[2,3-h]chromen-6-one	C25H24O7	436.45390				reaxys	21444288;	;formula	C25H24O7;	;pmid	21401118
chebi:57904				D-glucose 6-sulfate(1-)		InChI=1S/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/p-1/t3-,4+,5+,6+/m0/s1	[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS([O-])(=O)=O	C6H11O9S	6-O-sulfonato-D-glucose	259.21100	D-glucose 6-sulfate anion	BCUVLMCXSDWQQC-SLPGGIOYSA-M		chebi:58958		beilstein	3910100;	;formula	C6H11O9S
chebi:61386				UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alaninate(4-)		C41H61N9O28P2	InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/p-4/t15-,16+,17-,18-,20-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1	1189.91410	UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimelyl-D-alanyl-D-alanine	UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine	IMWOXEZVYQDRDF-MCZXNMLPSA-J	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O	UDP-Mur2Ac-L-Ala-gamma-D-Glu-A2pm-D-Ala-D-Ala				metacyc	C1;	;formula	C41H61N9O28P2
chebi:123368				5,5-diphenyl-2-[2-(phenylmethylene)hydrazinyl]-4-thiazolone		GQZWIZWRCBWZIN-UHFFFAOYSA-N	C1=CC=C(C=C1)C=NNC2=NC(=O)C(S2)(C3=CC=CC=C3)C4=CC=CC=C4	371.457	C22H17N3OS	InChI=1S/C22H17N3OS/c26-20-22(18-12-6-2-7-13-18,19-14-8-3-9-15-19)27-21(24-20)25-23-16-17-10-4-1-5-11-17/h1-16H,(H,24,25,26)				lincs	LSM-34810;	;formula	C22H17N3OS
chebi:48303				7,10-bis(4-bromophenyl)-8-nonyl-9-octylfluoranthene		WFHSRKRLTIOEAE-UHFFFAOYSA-N	750.68700	7,10-Bis-(4-bromo-phenyl)-8-nonyl-9-octyl-fluoranthen	7,10-bis(4-bromophenyl)-8-nonyl-9-octylfluoranthene	InChI=1S/C45H50Br2/c1-3-5-7-9-11-13-15-21-38-37(20-14-12-10-8-6-4-2)42(33-24-28-35(46)29-25-33)44-39-22-16-18-32-19-17-23-40(41(32)39)45(44)43(38)34-26-30-36(47)31-27-34/h16-19,22-31H,3-15,20-21H2,1-2H3	C45H50Br2	CCCCCCCCCc1c(CCCCCCCC)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c2c1-c1ccc(Br)cc1)c34				patent	WO2006114364;	;formula	C45H50Br2
chebi:115213				N-[(5S,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide		FHVMFMOLSIFJFC-UYXZNNOOSA-N	InChI=1S/C28H36FN3O4/c1-18-14-32(15-20-9-10-20)19(2)17-36-25-13-21(30-27(33)22-7-5-6-8-24(22)29)11-12-23(25)28(34)31(3)16-26(18)35-4/h5-8,11-13,18-20,26H,9-10,14-17H2,1-4H3,(H,30,33)/t18-,19+,26-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CC4	497.603	C28H36FN3O4		chebi:24995		lincs	LSM-26672;	;formula	C28H36FN3O4
chebi:121923				2-methyl-N-[(2-nitrophenyl)methylideneamino]-3-furancarboxamide		CC1=C(C=CO1)C(=O)NN=CC2=CC=CC=C2[N+](=O)[O-]	InChI=1S/C13H11N3O4/c1-9-11(6-7-20-9)13(17)15-14-8-10-4-2-3-5-12(10)16(18)19/h2-8H,1H3,(H,15,17)	273.245	YAAUJXYWRCSAAB-UHFFFAOYSA-N	C13H11N3O4				lincs	LSM-33366;	;formula	C13H11N3O4
chebi:93851				9-fluoro-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one		UREBDLICKHMUKA-UHFFFAOYSA-N	InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3	C22H29FO5	392.462	CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C				lincs	LSM-4412;	;formula	C22H29FO5
chebi:27868		chebi:20169	chebi:1636		3-oxolauroyl-CoA		3-ketolauroyl-CoA	3-ketododecanoyl-CoA	3-oxolauroyl-coenzyme A	963.82140	3-ketolauroyl-coenzyme A	HQANBZHVWIDNQZ-GMHMEAMDSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxododecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}	CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-ketododecanoyl-coenzyme A	3-Oxododecanoyl-CoA	InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t22-,26-,27-,28+,32-/m1/s1	C33H56N7O18P3S	3-oxododecanoyl-coenzyme A		chebi:15489		kegg	C05263;	;hmdb	HMDB03937;	;formula	C33H56N7O18P3S
chebi:118430				2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]-N-[2-(1-piperidinyl)ethyl]acetamide		439.571	InChI=1S/C21H33N3O5S/c25-16-20-19(23-30(27,28)18-7-3-1-4-8-18)10-9-17(29-20)15-21(26)22-11-14-24-12-5-2-6-13-24/h1,3-4,7-8,17,19-20,23,25H,2,5-6,9-16H2,(H,22,26)/t17-,19+,20+/m0/s1	C1CCN(CC1)CCNC(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3	C21H33N3O5S	WDGFJBRIXWVRNV-DFQSSKMNSA-N				lincs	LSM-29879;	;formula	C21H33N3O5S
chebi:95569				N-[[(2S,3S)-8-[4-[dimethylamino(oxo)methyl]phenyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-pyridinecarboxamide		545.631	XRFBPINVKMLPSW-OUDXUNEISA-N	C30H35N5O5	InChI=1S/C30H35N5O5/c1-19-16-35(20(2)18-36)30(39)25-14-24(21-6-8-22(9-7-21)28(37)33(3)4)15-32-27(25)40-26(19)17-34(5)29(38)23-10-12-31-13-11-23/h6-15,19-20,26,36H,16-18H2,1-5H3/t19-,20+,26+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@@H]1CN(C)C(=O)C4=CC=NC=C4)[C@H](C)CO				lincs	LSM-6948;	;formula	C30H35N5O5
chebi:33076		chebi:49545	chebi:4206	chebi:21053		D-mannonic acid		196.15530	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O	D-Mannonate	InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5+/m1/s1	D-mannonic acid	C6H12O7	RGHNJXZEOKUKBD-MBMOQRBOSA-N		chebi:21054		cas	642-99-9;	;pdbechem	CS2;	;kegg	C00514;	;reaxys	1726053;	;formula	C6H12O7
chebi:100964				N-[(5S,6S,9R)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		499.686	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4CCCCC4	InChI=1S/C29H45N3O4/c1-20-16-32(17-22-9-6-5-7-10-22)21(2)19-36-26-15-24(30-28(33)23-11-8-12-23)13-14-25(26)29(34)31(3)18-27(20)35-4/h13-15,20-23,27H,5-12,16-19H2,1-4H3,(H,30,33)/t20-,21+,27+/m0/s1	ZYUAJIZJWFLNII-FYQCMVGJSA-N	C29H45N3O4		chebi:24995		lincs	LSM-12337;	;formula	C29H45N3O4
chebi:120246				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide		InChI=1S/C28H37N3O4/c32-20-26-25(30-27(33)15-18-31-16-5-2-6-17-31)14-13-24(35-26)19-28(34)29-23-11-9-22(10-12-23)21-7-3-1-4-8-21/h1,3-4,7-12,24-26,32H,2,5-6,13-20H2,(H,29,34)(H,30,33)/t24-,25+,26+/m0/s1	OVKJLPKMZNQLNH-JIMJEQGWSA-N	479.612	C1CCN(CC1)CCC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	C28H37N3O4				lincs	LSM-31689;	;formula	C28H37N3O4
chebi:50676				beta-D-glucosaminyl-(1->4)-alpha-D-glucosamine		InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11+,12+/m1/s1	340.32704	N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O	2-amino-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-alpha-D-glucopyranose	C12H24N2O9	QLTSDROPCWIKKY-APUCNYFVSA-N		chebi:50675		beilstein	7080013;	;formula	C12H24N2O9
chebi:86561				4-acetoxy cinnamaldehyde		C11H10O3	InChI=1S/C11H10O3/c1-9(13)14-11-6-4-10(5-7-11)3-2-8-12/h2-8H,1H3/b3-2+	190.19530	CC(=O)Oc1ccc(\\C=C\\C=O)cc1	4-[(1E)-3-oxoprop-1-en-1-yl]phenyl acetate	4-acetoxy-trans-cinnamaldehyde	CDQCYVXBXRQUOL-NSCUHMNNSA-N		chebi:47622	chebi:23245		reaxys	1949055;	;formula	C11H10O3
chebi:82674				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc	1559.38450	LWZOTQFXKGNRCE-LHSPMWONSA-N	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	C58H98N2O46	InChI=1S/C58H98N2O46/c1-12(68)59-23-32(77)44(19(8-66)92-50(23)89)101-51-24(60-13(2)69)33(78)45(20(9-67)98-51)102-56-43(88)47(104-58-49(38(83)29(74)18(7-65)97-58)106-55-41(86)36(81)27(72)16(5-63)95-55)31(76)22(100-56)10-90-52-42(87)46(103-53-39(84)34(79)25(70)14(3-61)93-53)30(75)21(99-52)11-91-57-48(37(82)28(73)17(6-64)96-57)105-54-40(85)35(80)26(71)15(4-62)94-54/h14-58,61-67,70-89H,3-11H2,1-2H3,(H,59,68)(H,60,69)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46+,47+,48+,49+,50?,51+,52+,53-,54-,55-,56+,57+,58-/m1/s1				kegg	G00432;	;pmid	11415447	12361949	11791722	7954510;	;formula	C58H98N2O46;	;reaxys	5424037
chebi:16898		chebi:8675	chebi:14982	chebi:44847		pyrimidine		Pyrimidin	pyrimidine	Pyrimidine	1,3-Diazine	80.08804	c1cncnc1	InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H	Pyrimidine base	Metadiazine	PYRIMIDINE	m-diazine	C4H4N2	1,3-Diazin	CZPWVGJYEJSRLH-UHFFFAOYSA-N		chebi:38627		beilstein	103894;	;pdbechem	P1R;	;kegg	C00396;	;formula	C4H4N2;	;gmelin	49324;	;cas	289-95-2;	;pmid	8070089
chebi:32850				N,N,N',N'-tetramethylethylenediamine		TMEDA	N,N,N',N'-tetramethylethylenediamine	CN(C)CCN(C)C	116.20472	N,N,N',N'-tetramethyl-1,2-ethanediamine	InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3	N,N,N',N'-tetramethylethane-1,2-diamine	tetramethyldiaminoethane	KWYHDKDOAIKMQN-UHFFFAOYSA-N	TEMED	tmen	C6H16N2				wikipedia	Tetramethylethylenediamine;	;beilstein	1732991;	;formula	C6H16N2;	;gmelin	2707;	;cas	110-18-9;	;pmid	23299468	23413774	10930630	23677686	23673540	23788467	23371865	23403519	23464705;	;reaxys	1732991
chebi:104321				2-methoxy-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		435.558	InChI=1S/C23H37N3O5/c1-7-10-26-12-16(2)21(30-6)13-25(4)23(28)19-11-18(24-22(27)15-29-5)8-9-20(19)31-14-17(26)3/h8-9,11,16-17,21H,7,10,12-15H2,1-6H3,(H,24,27)/t16-,17+,21+/m0/s1	ZSTCKDKDRWVGTF-CSODHUTKSA-N	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)COC)OC[C@H]1C)C)OC)C	C23H37N3O5		chebi:24995		lincs	LSM-15686;	;formula	C23H37N3O5
chebi:93525				6-methyl-1'-[2-(5-methyl-2-phenyl-4-oxazolyl)ethyl]-2-spiro[1H-3,1-benzoxazine-4,4'-piperidine]one		417.501	InChI=1S/C25H27N3O3/c1-17-8-9-22-20(16-17)25(31-24(29)27-22)11-14-28(15-12-25)13-10-21-18(2)30-23(26-21)19-6-4-3-5-7-19/h3-9,16H,10-15H2,1-2H3,(H,27,29)	ODNICNWASXKNNQ-UHFFFAOYSA-N	C25H27N3O3	CC1=CC2=C(C=C1)NC(=O)OC23CCN(CC3)CCC4=C(OC(=N4)C5=CC=CC=C5)C				lincs	LSM-3952;	;formula	C25H27N3O3
chebi:84606				N(6)-(6-aminohexyl)-cAMP		N(6)-(6-aminohexyl)adenosine cyclic 3',5'-phosphate	N(6)-(6-aminohexyl)-3',5'-cyclic AMP	AKWUWZSPYZAFCY-XNIJJKJLSA-N	(4aR,6R,7R,7aS)-6-{6-[(6-aminohexyl)amino]-9H-purin-9-yl}-2,7-dihydroxytetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one	InChI=1S/C16H25N6O6P/c17-5-3-1-2-4-6-18-14-11-15(20-8-19-14)22(9-21-11)16-12(23)13-10(27-16)7-26-29(24,25)28-13/h8-10,12-13,16,23H,1-7,17H2,(H,24,25)(H,18,19,20)/t10-,12-,13-,16-/m1/s1	NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O	C16H25N6O6P	428.38010	6-AH-cAMP		chebi:19834		reaxys	1188331;	;formula	C16H25N6O6P;	;pmid	24605759
chebi:59081				alpha-Gal-(1->3)-alpha-Glc-(1->3)-alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-alpha-GlcNAc(PP-Dol)		(C5H8)nC102H174N2O72P2	(Gal)1(Glc)1(GlcNAc)2(Man)9(PP-Dol)1		chebi:15926		kegg	G04083;	;formula	(C5H8)nC102H174N2O72P2
chebi:107753				6-amino-4-(3-furanyl)-3-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile		C18H14N4O3	COC1=CC=C(C=C1)C2=C3C(C(=C(OC3=NN2)N)C#N)C4=COC=C4	InChI=1S/C18H14N4O3/c1-23-12-4-2-10(3-5-12)16-15-14(11-6-7-24-9-11)13(8-19)17(20)25-18(15)22-21-16/h2-7,9,14H,20H2,1H3,(H,21,22)	BFSQCCRPEGKUFZ-UHFFFAOYSA-N	334.329				lincs	LSM-19130;	;formula	C18H14N4O3
chebi:103975				3-[(4-chlorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane		InChI=1S/C21H24ClNO/c1-23-18-11-12-19(23)14-20(13-18)24-21(15-5-3-2-4-6-15)16-7-9-17(22)10-8-16/h2-10,18-21H,11-14H2,1H3	OCAXFDULERPAJM-UHFFFAOYSA-N	341.875	C21H24ClNO	CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl				lincs	LSM-15328;	;formula	C21H24ClNO
chebi:118567				N-[(2S,3S,6R)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide		C18H30N2O4	InChI=1S/C18H30N2O4/c1-2-17(22)20-15-9-8-14(24-16(15)12-21)10-18(23)19-11-13-6-4-3-5-7-13/h8-9,13-16,21H,2-7,10-12H2,1H3,(H,19,23)(H,20,22)/t14-,15-,16+/m0/s1	ZOKIFIDHVZYURK-HRCADAONSA-N	338.442	CCC(=O)N[C@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NCC2CCCCC2				lincs	LSM-30016;	;formula	C18H30N2O4
chebi:126536				(1R,2aS,8bS)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[oxo(3-pyridinyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		InChI=1S/C24H21FN4O3/c25-16-7-9-17(10-8-16)27-24(32)28-13-20-22(18-5-1-2-6-19(18)28)21(14-30)29(20)23(31)15-4-3-11-26-12-15/h1-12,20-22,30H,13-14H2,(H,27,32)/t20-,21+,22+/m1/s1	432.448	C1[C@@H]2[C@@H]([C@@H](N2C(=O)C3=CN=CC=C3)CO)C4=CC=CC=C4N1C(=O)NC5=CC=C(C=C5)F	C24H21FN4O3	MQVNAEKMMMLYGK-FSSWDIPSSA-N				lincs	LSM-38100;	;formula	C24H21FN4O3
chebi:104676				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H](CCCCO1)C)[C@@H](C)CO)C	567.761	HWWNGGYYBIBPCQ-SQRAXXTESA-N	C33H49N3O5	InChI=1S/C33H49N3O5/c1-6-17-35(5)22-31-24(2)21-36(25(3)23-37)33(39)29-20-28(34-32(38)19-27-13-8-7-9-14-27)15-16-30(29)41-26(4)12-10-11-18-40-31/h7-9,13-16,20,24-26,31,37H,6,10-12,17-19,21-23H2,1-5H3,(H,34,38)/t24-,25+,26+,31-/m1/s1		chebi:24995		lincs	LSM-16039;	;formula	C33H49N3O5
chebi:93342				2-[(4-chlorophenyl)methylthio]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one		InChI=1S/C14H13ClN2OS/c15-10-6-4-9(5-7-10)8-19-14-16-12-3-1-2-11(12)13(18)17-14/h4-7H,1-3,8H2,(H,16,17,18)	HKDAECHYHSQLRG-UHFFFAOYSA-N	C1CC2=C(C1)NC(=NC2=O)SCC3=CC=C(C=C3)Cl	C14H13ClN2OS	292.785		chebi:35683		lincs	LSM-3708;	;formula	C14H13ClN2OS
chebi:74732				3-methyluracil		VPLZGVOSFFCKFC-UHFFFAOYSA-N	Cn1c(=O)cc[nH]c1=O	126.11330	InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)	3-methylpyrimidine-2,4(1H,3H)-dione	C5H6N2O2				cas	608-34-4;	;pmid	18775698;	;formula	C5H6N2O2;	;reaxys	117810
chebi:113474				(8R,9S)-9-[[cyclopentylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		421.578	FRGWQMAVHSUOQI-DBXWQHBBSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3CCCC3)N=N2)[C@H](C)CO	InChI=1S/C22H39N5O3/c1-17-11-27(18(2)15-28)22(29)9-6-10-26-13-20(23-24-26)16-30-21(17)14-25(3)12-19-7-4-5-8-19/h13,17-19,21,28H,4-12,14-16H2,1-3H3/t17-,18-,21-/m1/s1	C22H39N5O3		chebi:24995		lincs	LSM-24881;	;formula	C22H39N5O3
chebi:67994				Panaxjapyne A		CCCCCCC\\C=C/CC#CC#C[C@@H](O)CC	C17H26O	InChI=1S/C17H26O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h10-11,17-18H,3-9,12H2,1-2H3/b11-10-/t17-/m0/s1	PROIGOAKZLZHQV-MQNTZWLQSA-N	246.38770		chebi:17135		pmid	21417387;	;formula	C17H26O
chebi:18263		chebi:18970	chebi:8167	chebi:11192	chebi:11196		1-(5-phospho-D-ribosyl)-ATP		O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1ncn(C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)c2=N	719.27574	RKNHJBVBFHDXGR-MRUDJCSFSA-N	C15H25N5O20P4	InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14?,15-/m1/s1	1-(5-phospho-D-ribofuranosyl)adenosine 5'-(tetrahydrogen triphosphate)		chebi:20629		formula	C15H25N5O20P4
chebi:60171				beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-Glc		PDWGIAAFQACISG-QZBWVFMZSA-N	beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	1072.96270	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H]1O	Lacto-N-hexaose	LNH	Galbeta1-4GlcNAcbeta1-6(Galbeta1-3GlcNAcbeta1-3)Galbeta1-4Glc	InChI=1S/C40H68N2O31/c1-9(48)41-17-23(54)31(70-38-28(59)24(55)19(50)11(3-43)66-38)15(7-47)68-36(17)63-8-16-22(53)34(30(61)40(69-16)71-32-14(6-46)64-35(62)27(58)26(32)57)73-37-18(42-10(2)49)33(21(52)13(5-45)65-37)72-39-29(60)25(56)20(51)12(4-44)67-39/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21-,22+,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,33-,34+,35?,36-,37+,38+,39+,40+/m1/s1	beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-Glcp	(Gal)3 (Glc)1 (GlcNAc)2	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-D-glucose	C40H68N2O31				beilstein	11895623;	;cas	64003-51-6;	;kegg	G00993;	;pmid	19913595	7790083	7574700	15158661;	;formula	C40H68N2O31
chebi:53				(+)-beta-phellandrene		136.23404	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m0/s1	(6S)-3-methylidene-6-(propan-2-yl)cyclohex-1-ene	[H][C@]1(CCC(=C)C=C1)C(C)C	(+)-beta-Phellandrene	(S)-3-isopropyl-6-methylenecyclohexene	LFJQCDVYDGGFCH-JTQLQIEISA-N	(4S)-p-mentha-1(7),2-diene	C10H16	(+)-p-mentha-1(7),2-diene		chebi:48741		cas	6153-16-8;	;kegg	C09877;	;hmdb	HMDB41634;	;formula	C10H16;	;lipid_maps_instance	LMPR0102090022;	;beilstein	3194593;	;metacyc	CPD-8769;	;knapsack	C00003052;	;reaxys	3194593
chebi:52053				eosin YS dye		InChI=1S/C20H8Br4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2	C20H6Br4Na2O5	Eosin Y ws	Eosin Yellowish	Eosine Yellowish	Eosin Y	[Na+].[Na+].[O-]C(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12	sodium eosinate	Acid red 87	SEACYXSIPDVVMV-UHFFFAOYSA-L	sodium eosine	CI 45380 (Na salt)	691.85400	Bromoeosine	Tetrabromofluorescein	D&C Red No. 22	D and C Red No. 22	C.I. Acid Red 87	water-soluble eosin	Eosine G	CI 45380	C.I. 45380	water soluble eosin	disodium 2-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate	2',4',5',7'-Tetrabromo-3',6'-dihydroxyspiro(isobenzofuran-1(3H),9-'-(9H)xanthen)-3-one, disodium salt				beilstein	3586809;	;cas	17372-87-1;	;pmid	25977716	25441927	25829234	24991248	24699920;	;formula	C20H6Br4Na2O5;	;reaxys	3586809
chebi:34369				4,4'-Methylenebis(2,6-di-tert-butylphenol)		C29H44O2	MDWVSAYEQPLWMX-UHFFFAOYSA-N	424.660	InChI=1S/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3	4,4'-Methylenebis(2,6-di-tert-butylphenol)	CC(C)(C)c1cc(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C				cas	118-82-1;	;kegg	C14287;	;formula	C29H44O2
chebi:53509				erlotinib hydrochloride		GTTBEUCJPZQMDZ-UHFFFAOYSA-N	[H+].[Cl-].COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC	N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine hydrochloride	4-(m-Ethynylanilino)-6,7-bis(2-methoxyethoxy)quinazoline monohydrochloride	Erlotinib HCl	C22H24ClN3O4	InChI=1S/C22H23N3O4.ClH/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1H	429.89700		chebi:73477		cas	183319-69-9;	;beilstein	8813963;	;kegg	D04023;	;formula	C22H24ClN3O4;	;drugbank	DB00530
chebi:92612				N-[4-[2-[5-(6-oxo-1-cyclohexa-2,4-dienylidene)-2H-1,2,4-oxadiazol-3-yl]ethenyl]phenyl]acetamide		WHYXXPKZAFNYSF-UHFFFAOYSA-N	CC(=O)NC1=CC=C(C=C1)C=CC2=NC(=C3C=CC=CC3=O)ON2	321.331	C18H15N3O3	InChI=1S/C18H15N3O3/c1-12(22)19-14-9-6-13(7-10-14)8-11-17-20-18(24-21-17)15-4-2-3-5-16(15)23/h2-11H,1H3,(H,19,22)(H,20,21)		chebi:13248	chebi:22160		lincs	LSM-2764;	;formula	C18H15N3O3
chebi:7497				nelfinavir mesylate		(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide methanesulfonate	C32H45N3O4S.CH4O3S	InChI=1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/t22-,23+,26-,27-,29+;/m0./s1	NQHXCOAXSHGTIA-SKXNDZRYSA-N	Viracept	CS(O)(=O)=O.Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C	C33H49N3O7S2	nelfinavir mesylate	Nelfinavir mesilate	663.88800	(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinolinium methanesulfonate				wikipedia	Nelfinavir;	;kegg	D00899	C08091;	;formula	C32H45N3O4S.CH4O3S	C33H49N3O7S2;	;cas	159989-65-8;	;drugbank	DB00220;	;pmid	17046010	10452644	18430402	10698844	19443141	9607830	19660105	11106345	23385634	16545536	16189129	20399586	9397180	21392920;	;reaxys	7407090
chebi:117379				2-[(1R,3R,4aS,9aR)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		C1CCC(CC1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CN=CC=C5	OBJFROVCRIKTIC-FWSIMYTDSA-N	C27H34N4O5	InChI=1S/C27H34N4O5/c32-16-24-26-22(12-20(35-24)13-25(33)29-15-17-5-4-10-28-14-17)21-11-19(8-9-23(21)36-26)31-27(34)30-18-6-2-1-3-7-18/h4-5,8-11,14,18,20,22,24,26,32H,1-3,6-7,12-13,15-16H2,(H,29,33)(H2,30,31,34)/t20-,22+,24-,26-/m1/s1	494.584				lincs	LSM-28828;	;formula	C27H34N4O5
chebi:86174				1-hexadecanoyl-2-[(13Z)-docosenoyl]-sn-glycero-3-phosphocholine		PC(16:0/22:1(13Z))	Phosphatidylcholine(16:0/22:1)	GPCho(16:0/22:1w9)	BBIXKOPOMMUIOM-UIJSWADASA-N	GPCho(16:0/22:1)	1-Palmitoyl-2-erucoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\\C=C/CCCCCCCC	PC(16:0/22:1w9)	816.18250	C46H90NO8P	Phosphatidylcholine(16:0/22:1w9)	InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,44H,6-19,22-43H2,1-5H3/b21-20-/t44-/m1/s1	(2R)-2-{[(13Z)-docos-13-enoyl]oxy}-3-(hexadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	Phosphatidylcholine(16:0/22:1n9)	PC(16:0/22:1)	GPCho(16:0/22:1n9)	PC(16:0/22:1n9)		chebi:66860		hmdb	HMDB07986;	;formula	C46H90NO8P;	;lipid_maps_instance	LMGP01010638
chebi:101607				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(1-oxo-2-pyridin-4-ylethyl)amino]ethyl]-3-oxanyl]cyclobutanecarboxamide		C1CC(C1)C(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)CC3=CC=NC=C3	CZXCLXHYAUMTPI-KZNAEPCWSA-N	375.463	C20H29N3O4	InChI=1S/C20H29N3O4/c24-13-18-17(23-20(26)15-2-1-3-15)5-4-16(27-18)8-11-22-19(25)12-14-6-9-21-10-7-14/h6-7,9-10,15-18,24H,1-5,8,11-13H2,(H,22,25)(H,23,26)/t16-,17-,18-/m1/s1				lincs	LSM-12970;	;formula	C20H29N3O4
chebi:46650				S-(1,2-dichlorovinyl)-L-cysteine		PJIHCWJOTSJIPQ-VKHMYHEASA-N	InChI=1S/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/t3-/m0/s1	S-(1,2-dichlorovinyl)-L-cysteine	C5H7Cl2NO2S	3-((1,2-dichlorovinyl)thio)-L-alanine	[H]C(Cl)=C(Cl)SC[C@H](N)C(O)=O	S-(1,2-dichloroethenyl)-L-cysteine	(2R)-2-amino-3-[(1,2-dichloroethenyl)sulfanyl]propanoic acid	216.08602		chebi:27532	chebi:83822	chebi:25384		beilstein	6582125;	;cas	627-72-5;	;formula	C5H7Cl2NO2S
chebi:106207				(2S)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C27H34N2O7S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	530.635	InChI=1S/C27H34N2O7S/c1-19-14-29(20(2)17-30)37(31,32)27-10-8-21(6-5-11-33-4)12-25(27)36-26(19)16-28(3)15-22-7-9-23-24(13-22)35-18-34-23/h7-10,12-13,19-20,26,30H,11,14-18H2,1-4H3/t19-,20+,26-/m1/s1	RYIFWOIJOZENBD-BVFVYWQFSA-N				lincs	LSM-17568;	;formula	C27H34N2O7S
chebi:85067				N,O-bis(trimethylsilyl)trifluoroacetamide		XCOBLONWWXQEBS-KPKJPENVSA-N	C8H18F3NOSi2	C[Si](C)(C)O\\C(=N\\[Si](C)(C)C)C(F)(F)F	N,O-BSTFA	InChI=1S/C8H18F3NOSi2/c1-14(2,3)12-7(8(9,10)11)13-15(4,5)6/h1-6H3/b12-7+	257.40080	trimethylsilyl 2,2,2-trifluoro-N-(trimethylsilyl)ethanimidate		chebi:47988		cas	25561-30-2;	;wikipedia	BSTFA;	;reaxys	3607620;	;formula	C8H18F3NOSi2
chebi:94997				(2S)-2-[[2-[(2-amino-1-oxoethyl)amino]-1-oxoethyl]amino]-5-[(1-oxo-2-phosphonoethyl)amino]pentanoic acid		C11H21N4O8P	C(C[C@@H](C(=O)O)NC(=O)CNC(=O)CN)CNC(=O)CP(=O)(O)O	InChI=1S/C11H21N4O8P/c12-4-8(16)14-5-9(17)15-7(11(19)20)2-1-3-13-10(18)6-24(21,22)23/h7H,1-6,12H2,(H,13,18)(H,14,16)(H,15,17)(H,19,20)(H2,21,22,23)/t7-/m0/s1	AVSPMOKNUVRQBF-ZETCQYMHSA-N	368.281		chebi:16670		lincs	LSM-6223;	;formula	C11H21N4O8P
chebi:81920				flufenacet		363.33100	4'-fluoro-N-isopropyl-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yloxy]acetanilide	Thiafluamide	CC(C)N(C(=O)COc1nnc(s1)C(F)(F)F)c1ccc(F)cc1	IANUJLZYFUDJIH-UHFFFAOYSA-N	N-(4-fluorophenyl)-N-(propan-2-yl)-2-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy}acetamide	InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3	C14H13F4N3O2S				wikipedia	Flufenacet;	;pesticides	flufenacet;	;kegg	C18731;	;formula	C14H13F4N3O2S;	;cas	142459-58-3;	;patent	US2011152087	US2011152089	US2011160059;	;pmid	24007479;	;reaxys	8787751
chebi:126056				[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-[oxo(pyridin-4-yl)methyl]-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-(4-oxanyl)methanone		InChI=1S/C30H36N4O5/c1-32-24-17-22(38-2)3-4-23(24)26-27(32)25(18-35)34(29(37)21-7-15-39-16-8-21)19-30(26)9-13-33(14-10-30)28(36)20-5-11-31-12-6-20/h3-6,11-12,17,21,25,35H,7-10,13-16,18-19H2,1-2H3/t25-/m0/s1	C30H36N4O5	NXAONDQDXIFKOW-VWLOTQADSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)C(=O)C5=CC=NC=C5)C(=O)C6CCOCC6)CO	532.632				lincs	LSM-37623;	;formula	C30H36N4O5
chebi:21354				methyl L-lysinate		Methyl lysinate	InChI=1S/C7H16N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3/t6-/m0/s1	KPNBUPJZFJCCIQ-LURJTMIESA-N	C7H16N2O2	160.21410	methyl L-lysinate	L-lysine methyl ester	COC(=O)[C@@H](N)CCCCN		chebi:35953		beilstein	1723127;	;cas	687-64-9;	;pmid	10930630	11087612;	;formula	C7H16N2O2;	;reaxys	1723127
chebi:81875				Nogalavinone		398.36280	Nogalamycinone	COC(=O)[C@@H]1c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c2[C@@H](O)C[C@]1(C)O	C21H18O8	InChI=1S/C21H18O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,12,16,22-23,26,28H,7H2,1-2H3/t12-,16-,21-/m0/s1	WCKNDRCJQZCZLO-SAZGQGMLSA-N		chebi:25830		kegg	C18631;	;formula	C21H18O8
chebi:110235				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo(3-pyridinyl)methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)O	PXUNXEMZTUASEH-OVLVRJBISA-N	InChI=1S/C20H20N2O6/c23-10-17-19-15(7-13(27-17)8-18(24)25)14-6-12(3-4-16(14)28-19)22-20(26)11-2-1-5-21-9-11/h1-6,9,13,15,17,19,23H,7-8,10H2,(H,22,26)(H,24,25)/t13-,15-,17+,19+/m1/s1	384.383	C20H20N2O6				lincs	LSM-21684;	;formula	C20H20N2O6
chebi:58067				(3Z,5S)-3-(1-oxidoethylidene)-5-\{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl\}pyrrolidine-2,4-dione(1-)		(1Z)-1-[(5S)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-2,4-dioxopyrrolidin-3-ylidene]ethanolate	InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,23H,8-9H2,1-3H3,(H,22,25)/p-1/b17-12-/t16-/m0/s1	C20H21N2O3	337.39230	HLDTVPRYVAHRIQ-BQGMYUGNSA-M	beta-cyclopiazonate	[H][C@@]1(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC(=O)\\C(C1=O)=C(\\C)[O-]				formula	C20H21N2O3
chebi:112578				1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)[C@H](C)CO	544.647	C26H40N8O5	RIHXBZGHHXCGPP-VIZSFHNOSA-N	InChI=1S/C26H40N8O5/c1-19-15-33(20(2)17-35)25(36)5-4-8-34-22(14-28-30-34)18-39-23(19)16-31(3)26(37)29-21-6-7-27-24(13-21)32-9-11-38-12-10-32/h6-7,13-14,19-20,23,35H,4-5,8-12,15-18H2,1-3H3,(H,27,29,37)/t19-,20-,23+/m1/s1		chebi:24995		lincs	LSM-23988;	;formula	C26H40N8O5
chebi:103671				(2S,3R)-8-(2-fluorophenyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C28H31F2N3O3/c1-18-14-33(19(2)17-34)28(35)24-12-21(23-9-4-5-10-25(23)30)13-31-27(24)36-26(18)16-32(3)15-20-7-6-8-22(29)11-20/h4-13,18-19,26,34H,14-17H2,1-3H3/t18-,19+,26-/m1/s1	C28H31F2N3O3	495.562	NAZKFJIDOIPBCY-UYXZNNOOSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)CC4=CC(=CC=C4)F)[C@@H](C)CO				lincs	LSM-15015;	;formula	C28H31F2N3O3
chebi:127442				[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone		C18H23BrN2O2	FHPYUOXHERBYNW-XOKHGSTOSA-N	C1CCC(C1)C(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)Br)N[C@H]3CO	InChI=1S/C18H23BrN2O2/c19-12-5-6-15-14(9-12)17-13(16(10-22)20-15)7-8-21(17)18(23)11-3-1-2-4-11/h5-6,9,11,13,16-17,20,22H,1-4,7-8,10H2/t13-,16+,17-/m1/s1	379.292				lincs	LSM-39000;	;formula	C18H23BrN2O2
chebi:10002				Visnagin		Visnagin	C13H10O4	COc1c2ccoc2cc2oc(C)cc(=O)c12	230.217	InChI=1S/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3	NZVQLVGOZRELTG-UHFFFAOYSA-N				cas	82-57-5;	;lincs	LSM-25873;	;kegg	C09049;	;knapsack	C00002447;	;formula	C13H10O4
chebi:4308				Dalbergin		COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O	268.265	Dalbergin	InChI=1S/C16H12O4/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-9,17H,1H3	AZELSOYQOIUPBZ-UHFFFAOYSA-N	C16H12O4				cas	482-83-7;	;kegg	C10414;	;knapsack	C00002519;	;formula	C16H12O4
chebi:35398				L-tartrate(1-)		O[C@H]([C@@H](O)C([O-])=O)C(O)=O	(2R,3R)-3-carboxy-2,3-dihydroxypropanoate	InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1	C4H5O6	FEWJPZIEWOKRBE-JCYAYHJZSA-M	149.07890		chebi:35397		formula	C4H5O6
chebi:10115				zingiberene		(-)-alpha-zingiberene	[H][C@@]1(CC=C(C)C=C1)[C@@H](C)CCC=C(C)C	alpha-zingiberene	204.35110	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1	(5R)-5-[(1S)-1,5-dimethyl-4-hexenyl]-2-methyl-1,3-cyclohexadiene	alpha-Zingiberene	KKOXKGNSUHTUBV-LSDHHAIUSA-N	(5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene	(-)-zingiberene	C15H24				beilstein	2554989;	;cas	495-60-3;	;kegg	C09750;	;knapsack	C00003204;	;formula	C15H24
chebi:109701				1-(phenylmethyl)benzimidazole		C1=CC=C(C=C1)CN2C=NC3=CC=CC=C32	MNEIJGDSFRHGMS-UHFFFAOYSA-N	208.259	C14H12N2	InChI=1S/C14H12N2/c1-2-6-12(7-3-1)10-16-11-15-13-8-4-5-9-14(13)16/h1-9,11H,10H2				lincs	LSM-21129;	;formula	C14H12N2
chebi:71199				hydroxymethylphosphonate(1-)		GTTBQSNGUYHPNK-UHFFFAOYSA-M	111.01380	CH4O4P	OCP(O)([O-])=O	InChI=1S/CH5O4P/c2-1-6(3,4)5/h2H,1H2,(H2,3,4,5)/p-1	hydroxymethylphosphonate	hydrogen (hydroxymethyl)phosphonate				pmid	21711001;	;formula	CH4O4P;	;reaxys	20258296
chebi:129233				[(1R)-7-methoxy-1',9-dimethyl-2-[(1-methyl-4-imidazolyl)sulfonyl]-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		InChI=1S/C23H31N5O4S/c1-25-9-7-23(8-10-25)14-28(33(30,31)20-12-26(2)15-24-20)19(13-29)22-21(23)17-6-5-16(32-4)11-18(17)27(22)3/h5-6,11-12,15,19,29H,7-10,13-14H2,1-4H3/t19-/m0/s1	QPZHUVZKMSJJHL-IBGZPJMESA-N	CN1CCC2(CC1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)S(=O)(=O)C5=CN(C=N5)C	C23H31N5O4S	473.590				lincs	LSM-40784;	;formula	C23H31N5O4S
chebi:89624				Methylgallic acid-O-sulphate		C8H8O8S	InChI=1S/C8H8O8S/c1-3-4(8(12)16-17(13,14)15)2-5(9)7(11)6(3)10/h2,9-11H,1H3,(H,13,14,15)	O(C(=O)C1=C(C(O)=C(O)C(O)=C1)C)S(=O)(=O)O	264.211	(3,4,5-trihydroxy-2-methylbenzoyloxy)sulfonic acid	XRHMVNYIWRBFDB-UHFFFAOYSA-N		chebi:27115		hmdb	HMDB60005;	;pmid	22827565;	;formula	C8H8O8S
chebi:104516				2-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C20H31N3O5/c1-13-9-21-14(2)11-28-17-7-6-15(22-19(24)12-26-4)8-16(17)20(25)23(3)10-18(13)27-5/h6-8,13-14,18,21H,9-12H2,1-5H3,(H,22,24)/t13-,14+,18-/m1/s1	393.478	C20H31N3O5	JPYQBBUSLGAIKR-QWQRMKEZSA-N		chebi:24995		lincs	LSM-15880;	;formula	C20H31N3O5
chebi:10221				alpha-copaene		204.35110	(1S,6S,7S,8S)-8-isopropyl-1,3-dimethyltricyclo[4.4.0.0(2,7)]dec-3-ene	alpha-Copaene	8-Isopropyl-1,3-dimethyltricyclo(4.4.0.02,7)dec-3-ene	[H][C@@]12[C@@H](CC[C@]3(C)C1C(C)=CC[C@@]23[H])C(C)C	Copaene	VLXDPFLIRFYIME-XIQJJJERSA-N	(1S,6S,7S,8S)-1,3-dimethyl-8-(propan-2-yl)-tricyclo[4.4.0.0(2,7)]dec-3-ene	alpha-copaene	InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14?,15-/m0/s1	C15H24				wikipedia	Copaene;	;kegg	C09639;	;formula	C15H24;	;cas	3856-25-5;	;reaxys	8910321;	;knapsack	C00003118;	;metacyc	CPD-8234
chebi:86551				3,4-dimethoxycinnamyl alcohol		C11H14O3	(2E)-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol	OYICGYUCCHVYRR-ONEGZZNKSA-N	(E)-3-(3,4-dimethoxyphenyl)allyl alcohol	trans-3,4-dimethoxycinnamyl alcohol	COc1ccc(\\C=C\\CO)cc1OC	InChI=1S/C11H14O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-6,8,12H,7H2,1-2H3/b4-3+	194.22710		chebi:15734	chebi:51681		reaxys	1875515;	;formula	C11H14O3
chebi:28820		chebi:20829	chebi:2334		9-phenanthrol		194.22860	9-phenanthrenol	InChI=1S/C14H10O/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15H	9-Phenanthrol	C14H10O	Oc1cc2ccccc2c2ccccc12	9-Hydroxyphenanthrene	phenanthren-9-ol	DZKIUEHLEXLYKM-UHFFFAOYSA-N		chebi:25962		um-bbd_compid	c0454;	;kegg	C11430;	;hmdb	HMDB59801;	;formula	C14H10O;	;cas	484-17-3;	;pmid	22815468	18297105	25573456	23936231	24433510	25323322	24037125	22014185	23831210
chebi:97509				(3S,6aR,8S,10aR)-8-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C21H31N3O6	InChI=1S/C21H31N3O6/c1-23(2)20(26)10-17-7-8-18-19(30-17)13-29-12-15(25)11-24(18)21(27)22-14-5-4-6-16(9-14)28-3/h4-6,9,15,17-19,25H,7-8,10-13H2,1-3H3,(H,22,27)/t15-,17-,18+,19-/m0/s1	CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2C(=O)NC3=CC(=CC=C3)OC)O	421.488	SSPYWNJKRFMGCQ-KANFNMMFSA-N				lincs	LSM-8888;	;formula	C21H31N3O6
chebi:89840				TG(18:0/18:0/18:2(9Z,12Z))[iso3]		O(C(=O)CCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC	(2R)-2,3-bis(octadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate	TG(18:0/18:0/18:2)	ABFJWRKPWCFTQP-JKFVOKSPSA-N	Triacylglycerol	C57H106O6	TAG(18:0/18:0/18:2n6)	TAG(54:2)	1-Stearoyl-2-stearoyl-3-linoleoyl-glycerol	TG(18:0/18:0/18:2w6)	Tracylglycerol(18:0/18:0/18:2w6)	Tracylglycerol(18:0/18:0/18:2)	887.450	InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,54H,4-15,17-18,20-24,26-27,29-53H2,1-3H3/b19-16-,28-25-/t54-/m0/s1	Tracylglycerol(18:0/18:0/18:2n6)	TG(18:0/18:0/18:2n6)	TG(54:2)	TAG(18:0/18:0/18:2)	Tracylglycerol(54:2)	TAG(18:0/18:0/18:2w6)	Triglyceride		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05397;	;metacyc	Triacylglycerols;	;formula	C57H106O6;	;pmid	20671299
chebi:89245				1-[(13Z,16Z)-docosadienoyl]-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol		PI(22:2/18:2)	Phosphatidylinositol(22:2n6/18:2n6)	PIno(40:4)	Phosphatidylinositol(22:2/18:2)	PIno(22:2/18:2)	C49H87O13P	C(\\CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(=O)CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)=C\\C/C=C\\CCCCC	PI(40:4)	1-Docosadienoyl-2-linoleoyl-sn-glycero-3-phosphoinositol	1-(13Z,16Z-Docosadienoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(22:2w6/18:2w6)	1-(13Z,16Z-docosadienoyl)-2-(9Z,12Z-octadecadienoyl)-glycero-3-phospho-(1'-myo- inositol)	PIno(22:2w6/18:2w6)	InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,23,41,44-49,52-56H,3-10,15-16,20-22,24-40H2,1-2H3,(H,57,58)/b13-11-,14-12-,19-17-,23-18-/t41-,44-,45-,46+,47-,48-,49-/m1/s1	915.183	Phosphatidylinositol(40:4)	YMVJQMHRDDWISR-RTEKGICGSA-N	(2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}propyl (13Z,16Z)-docosa-13,16-dienoate	PI(22:2w6/18:2w6)	1-[(13Z,16Z)-docosadienoyl]-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phospho-1D-myo-inositol	PI(22:2(13Z,16Z)/18:2(9Z,12Z))	PI(22:2n6/18:2n6)	PIno(22:2n6/18:2n6)		chebi:16749		hmdb	HMDB09906;	;pmid	20671299;	;formula	C49H87O13P;	;lipid_maps_instance	LMGP06010738
chebi:120067				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C27H32N2O6	InChI=1S/C27H32N2O6/c1-33-19-8-5-16(6-9-19)14-28-25(31)13-20-12-22-21-11-18(29-27(32)17-3-2-4-17)7-10-23(21)35-26(22)24(15-30)34-20/h5-11,17,20,22,24,26,30H,2-4,12-15H2,1H3,(H,28,31)(H,29,32)/t20-,22-,24+,26+/m1/s1	COC1=CC=C(C=C1)CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5	480.554	QQFSWHWRRZLIPD-GUAAGHCTSA-N				lincs	LSM-31510;	;formula	C27H32N2O6
chebi:27502		chebi:8720	chebi:26495		quinidine D-gluconate		520.57200	InChI=1S/C20H24N2O2.C6H12O7/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2-5,7-11H,1H2,(H,12,13)/t13-,14-,19+,20-;2-,3-,4+,5-/m01/s1	[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O.[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccc(OC)cc12	(9S)-6'-methoxycinchonan-9-ol--D-gluconic acid (1:1)	XHKUDCCTVQUHJQ-LCYSNFERSA-N	C26H36N2O9	Quinidine gluconate		chebi:20984		beilstein	6113959;	;cas	7054-25-3;	;kegg	D00642;	;formula	C26H36N2O9
chebi:123302				N-[(4-methoxyphenyl)-oxomethyl]-1-piperidinecarboxamide		InChI=1S/C14H18N2O3/c1-19-12-7-5-11(6-8-12)13(17)15-14(18)16-9-3-2-4-10-16/h5-8H,2-4,9-10H2,1H3,(H,15,17,18)	TXHWTHMJPDRWQP-UHFFFAOYSA-N	C14H18N2O3	COC1=CC=C(C=C1)C(=O)NC(=O)N2CCCCC2	262.305		chebi:22723		lincs	LSM-34745;	;formula	C14H18N2O3
chebi:116779				LSM-28231		312.757	CCC1=NN2C=NC3=C(C2=N1)C=NN3C4=C(C=CC(=C4)Cl)C	C15H13ClN6	WOSJPJAVCIJXAY-UHFFFAOYSA-N	InChI=1S/C15H13ClN6/c1-3-13-19-15-11-7-18-22(14(11)17-8-21(15)20-13)12-6-10(16)5-4-9(12)2/h4-8H,3H2,1-2H3				lincs	LSM-28231;	;formula	C15H13ClN6
chebi:58864				dehypoxanthine futalosinate		295.26470	dehypoxanthine futalosine	InChI=1S/C14H16O7/c15-9(7-2-1-3-8(6-7)13(18)19)4-5-10-11(16)12(17)14(20)21-10/h1-3,6,10-12,14,16-17,20H,4-5H2,(H,18,19)/p-1/t10-,11-,12-,14?/m1/s1	C14H15O7	OC1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O	XWPBBHHZDYSYMS-ZXRVKKJVSA-M	3-{3-[(2R,3S,4R)-3,4,5-trihydroxytetrahydrofuran-2-yl]propanoyl}benzoate		chebi:35975		formula	C14H15O7
chebi:95242				1-[(3R,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C35H45FN4O7S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F	684.820	GEPQSEIVCGMSGO-UWWLJTJFSA-N	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-35(43)37-28-11-6-5-7-12-28)15-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)48(44,45)30-16-13-27(36)14-17-30/h5-7,11-18,20,24-26,33,41H,8-10,19,21-23H2,1-4H3,(H2,37,38,43)/t24-,25-,26+,33-/m0/s1		chebi:24995		lincs	LSM-6562;	;formula	C35H45FN4O7S
chebi:60990				3,5-diiodotyrosyl-3,5-diiodotyrosine		C18H16I4N2O5	3,3',5,5'-tetraiododityrosine	3,5,3',5'-tetraiododityrosine	tetraiododityrosine	InChI=1S/C18H16I4N2O5/c19-9-1-7(2-10(20)15(9)25)5-13(23)17(27)24-14(18(28)29)6-8-3-11(21)16(26)12(22)4-8/h1-4,13-14,25-26H,5-6,23H2,(H,24,27)(H,28,29)	847.94790	LTKNDEMGPUWUJG-UHFFFAOYSA-N	NC(Cc1cc(I)c(O)c(I)c1)C(=O)NC(Cc1cc(I)c(O)c(I)c1)C(O)=O		chebi:46761		pmid	15206583;	;formula	C18H16I4N2O5;	;reaxys	2795272
chebi:74615				Ins-1-P-Cer B/B' 44:0(1-)		O[C@H]([*])[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O	C50H99NO12P	IPC-B/B' 44:0(1-)	inositol-P-ceramide B/B' 44:0(1-)		chebi:74507		formula	C50H99NO12P
chebi:98211				N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5R,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide		C1C[C@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC(=C(C=C2)Cl)Cl)CO)NS(=O)(=O)C3=CC=C(C=C3)F	505.389	IBEFNTNFDPOULD-BEVDRBHNSA-N	C21H23Cl2FN2O5S	InChI=1S/C21H23Cl2FN2O5S/c22-17-7-1-13(9-18(17)23)11-25-21(28)10-15-4-8-19(20(12-27)31-15)26-32(29,30)16-5-2-14(24)3-6-16/h1-3,5-7,9,15,19-20,26-27H,4,8,10-12H2,(H,25,28)/t15-,19+,20-/m0/s1				lincs	LSM-9590;	;formula	C21H23Cl2FN2O5S
chebi:101696				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone		481.607	InChI=1S/C23H35N3O6S/c1-17-5-3-4-6-22(17)33(29,30)26-14-18(27)15-31-16-21-20(26)8-7-19(32-21)13-23(28)25-11-9-24(2)10-12-25/h3-6,18-21,27H,7-16H2,1-2H3/t18-,19+,20-,21+/m0/s1	AEYAMMVRWLJFNH-JSXRDJHFSA-N	CC1=CC=CC=C1S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)N4CCN(CC4)C)O	C23H35N3O6S		chebi:35358		lincs	LSM-13059;	;formula	C23H35N3O6S
chebi:82402				Benzo[a]fluorene		InChI=1S/C17H12/c1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16/h1-10H,11H2	11H-Benzo[a]fluorene	C1c2ccccc2-c2ccc3ccccc3c12	C17H12	216.27720	HKMTVMBEALTRRR-UHFFFAOYSA-N				cas	238-84-6;	;kegg	C19343;	;formula	C17H12
chebi:102987				2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		InChI=1S/C23H35N3O4/c1-25(2)16-6-7-20-18(12-16)19-13-17(29-21(15-27)23(19)30-20)14-22(28)24-8-11-26-9-4-3-5-10-26/h6-7,12,17,19,21,23,27H,3-5,8-11,13-15H2,1-2H3,(H,24,28)/t17-,19-,21-,23+/m1/s1	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCCN4CCCCC4	C23H35N3O4	417.543	HWEAQBDEOFZYHR-LHWDRQQYSA-N				lincs	LSM-14333;	;formula	C23H35N3O4
chebi:77896				8-oxo-dGTP(4-)		8-oxo-7,8-dihydro-2'-dGTP(4-)	2'-deoxy-8-oxo-5'-O-({[(phosphonatooxy)phosphinato]oxy}phosphinato)-7,8-dihydroguanosine	519.15090	InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/p-4/t3-,4+,5+/m0/s1	2'-deoxy-8-oxo-7,8-dihydroguanosine 5'-triphosphate	BUZOGVVQWCXXDP-VPENINKCSA-J	C10H12N5O14P3	8-oxo-dGTP	Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1	8-oxodeoxyguanosine triphosphate(4-)				formula	C10H12N5O14P3
chebi:94625				2-[2-[[2-[[2-[2-(2-hydroxyethoxy)ethoxymethoxy]-3-[[2-[2-(2-hydroxyethoxy)ethoxymethoxy]-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]methoxy]ethoxy]ethanol		CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)OCOCCOCCO)CC2=CC(=CC(=C2OCOCCOCCO)CC3=C(C=CC(=C3)C(C)(C)CC(C)(C)C)OCOCCOCCO)C(C)(C)CC(C)(C)C	997.389	InChI=1S/C59H96O12/c1-54(2,3)38-57(10,11)48-16-18-51(69-41-66-29-26-63-23-20-60)44(34-48)32-46-36-50(59(14,15)40-56(7,8)9)37-47(53(46)71-43-68-31-28-65-25-22-62)33-45-35-49(58(12,13)39-55(4,5)6)17-19-52(45)70-42-67-30-27-64-24-21-61/h16-19,34-37,60-62H,20-33,38-43H2,1-15H3	C59H96O12	ZLWMZCWKIALKPX-UHFFFAOYSA-N				lincs	LSM-5569;	;formula	C59H96O12
chebi:107526				1-[(1-tert-butyl-5-tetrazolyl)-thiophen-2-ylmethyl]-4-(2,3-dimethylphenyl)piperazine		InChI=1S/C22H30N6S/c1-16-8-6-9-18(17(16)2)26-11-13-27(14-12-26)20(19-10-7-15-29-19)21-23-24-25-28(21)22(3,4)5/h6-10,15,20H,11-14H2,1-5H3	410.581	CC1=C(C(=CC=C1)N2CCN(CC2)C(C3=CC=CS3)C4=NN=NN4C(C)(C)C)C	C22H30N6S	BQPQYRCBUNHGPV-UHFFFAOYSA-N				lincs	LSM-18882;	;formula	C22H30N6S
chebi:124562				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		InChI=1S/C33H35N5O5/c1-21-18-38(22(2)20-39)32(41)27-17-25(35-31(40)24-13-15-34-16-14-24)11-12-29(27)43-30(21)19-37(3)33(42)36-28-10-6-8-23-7-4-5-9-26(23)28/h4-17,21-22,30,39H,18-20H2,1-3H3,(H,35,40)(H,36,42)/t21-,22+,30-/m1/s1	581.663	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO	PCVHUBWUVWXETH-VDZJOXJSSA-N	C33H35N5O5				lincs	LSM-36004;	;formula	C33H35N5O5
chebi:86244				hexaammonium heptamolybdate tetrahydrate		ammonium paramolybdate tetrahydrate	YUKYYMWLEOMQAA-UHFFFAOYSA-T	[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].O.O.O.O.O=[Mo++]123(=O)O[Mo++]45(=O)(=O)[O--][Mo++]67(=O)(=O)[O-][Mo]89%10([O-]1[Mo++]1(=O)(=O)([O--]2)[O--][Mo++]2(=O)(=O)([O--][Mo++](=O)(=O)([O--]6)([O-]82)[O--]479)[O-]%101)[O--]35	ammonium molybdate tetrahydrate	1235.86000	H32Mo7N6O28	ammonium heptamolybdate tetrahydrate	InChI=1S/7Mo.6H3N.4H2O.24O/h;;;;;;;6*1H3;4*1H2;;;;;;;;;;;;;;;;;;;;;;;;/q;6*+2;;;;;;;;;;;;;;;;;;;;;;;;7*-2;4*-1/p+6				wikipedia	Ammonium_heptamolybdate;	;formula	H32Mo7N6O28
chebi:68475				alpha-D-Galp-(1->3)-[alpha-D-Galp-(1->4)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc		alpha-D-galactosyl-(1->3)-[alpha-D-galactosyl-(1->4)]-beta-D-galactopsyl-(1->4)-N-acetyl-beta-D-glucosamine	707.62960	alpha-D-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	Galalpha1-3(Galalpha1-4)Galbeta1-4GlcNAcbeta	Gala1-4(Gala1-3)Galb1-4GlcNAcb	C26H45NO21	VYGRTCAAPYRQGN-FZWUXOPLSA-N	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O	alpha-D-Gal-(1->3)-[alpha-D-Gal-(1->4)]-beta-D-Gal-(1->4)-beta-D-GlcNAc	InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(9(4-30)42-23(11)41)46-26-19(40)22(48-25-18(39)16(37)13(34)8(3-29)44-25)21(10(5-31)45-26)47-24-17(38)15(36)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20-,21+,22-,23-,24-,25-,26+/m1/s1				pmid	19443021	25568069;	;formula	C26H45NO21
chebi:58703				7-ammoniomethyl-7-deazaguanine		180.18720	MEYMBLGOKYDGLZ-UHFFFAOYSA-O	InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)/p+1	(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methanaminium	C7H10N5O	Nc1nc2[nH]cc(C[NH3+])c2c(=O)[nH]1	7-aminomethyl-7-carbaguanine				formula	C7H10N5O
chebi:35690				cyclobutane-1,1-dicarboxylate(2-)		cyclobutane-1,1-dicarboxylate	cbdca(2-)	cbdca	C6H6O4	[O-]C(=O)C1(CCC1)C([O-])=O	CCQPAEQGAVNNIA-UHFFFAOYSA-L	InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/p-2	142.10944		chebi:36205		gmelin	405673;	;formula	C6H6O4
chebi:64304				2-aminoheptanoic acid		alpha-aminoenanthic acid	2-aminoheptanoic acid	Ahe	2-aminoenanthic acid	C7H15NO2	CCCCCC(N)C(O)=O	145.19950	RDFMDVXONNIGBC-UHFFFAOYSA-N	InChI=1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)		chebi:83925		reaxys	1722015;	;formula	C7H15NO2;	;pmid	11478942
chebi:130757				(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		BVQTVABWCISGQV-OUDXUNEISA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	508.610	InChI=1S/C28H36N4O5/c1-19-14-32(20(2)17-33)28(34)23-11-21(7-6-10-30(3)4)13-29-27(23)37-26(19)16-31(5)15-22-8-9-24-25(12-22)36-18-35-24/h8-9,11-13,19-20,26,33H,10,14-18H2,1-5H3/t19-,20+,26+/m0/s1	C28H36N4O5				lincs	LSM-42306;	;formula	C28H36N4O5
chebi:122137				2-(2,4-dichlorophenoxy)-N-(3-pyridinylmethylideneamino)acetamide		VYTHKVDYIDGEPR-UHFFFAOYSA-N	324.162	C14H11Cl2N3O2	InChI=1S/C14H11Cl2N3O2/c15-11-3-4-13(12(16)6-11)21-9-14(20)19-18-8-10-2-1-5-17-7-10/h1-8H,9H2,(H,19,20)	C1=CC(=CN=C1)C=NNC(=O)COC2=C(C=C(C=C2)Cl)Cl		chebi:23697		lincs	LSM-33580;	;formula	C14H11Cl2N3O2
chebi:98428				N-[(2S,3S,6S)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide		InChI=1S/C21H26ClN3O5S/c22-17-5-1-2-6-20(17)31(28,29)24-11-9-16-7-8-18(19(14-26)30-16)25-21(27)12-15-4-3-10-23-13-15/h1-6,10,13,16,18-19,24,26H,7-9,11-12,14H2,(H,25,27)/t16-,18-,19+/m0/s1	WMHOVAQHNBVIPJ-YTQUADARSA-N	C21H26ClN3O5S	467.968	C1C[C@@H]([C@H](O[C@@H]1CCNS(=O)(=O)C2=CC=CC=C2Cl)CO)NC(=O)CC3=CN=CC=C3				lincs	LSM-9807;	;formula	C21H26ClN3O5S
chebi:113371				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		430.545	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=NC=C3)N=N2)[C@@H](C)CO	InChI=1S/C22H34N6O3/c1-17-11-28(18(2)15-29)22(30)5-4-10-27-13-20(24-25-27)16-31-21(17)14-26(3)12-19-6-8-23-9-7-19/h6-9,13,17-18,21,29H,4-5,10-12,14-16H2,1-3H3/t17-,18+,21+/m1/s1	C22H34N6O3	QXBLKCOAOVMUQM-LQWHRVPQSA-N		chebi:24995		lincs	LSM-24782;	;formula	C22H34N6O3
chebi:86726				lignin cw compound-2032		COC=1C=C(C=CC1O)/C=C(/C(=C/C=2C=CC(=C(C2)OC)O)/C(=O)OC)\\C(O)=O	LLAJAFITBVPAGQ-SFGFDRCGSA-N	400.1158176	C21H20O8	InChI=1S/C21H20O8/c1-27-18-10-12(4-6-16(18)22)8-14(20(24)25)15(21(26)29-3)9-13-5-7-17(23)19(11-13)28-2/h4-11,22-23H,1-3H3,(H,24,25)/b14-8-,15-9-				formula	C21H20O8
chebi:83127				desferricoprogen(3-)		(3E)-5-[{3-[(2S,5S)-5-(3-{[(2E)-5-hydroxy-3-methylpent-2-enoyl](oxido)amino}propyl)-3,6-dioxopiperazin-2-yl]propyl}(oxido)amino]-3-methyl-5-oxopent-3-en-1-yl N(2)-acetyl-N(5)-[(2E)-5-hydroxy-3-methylpent-2-enoyl]-N(5)-oxido-L-ornithinate	C35H53N6O13	InChI=1S/C35H53N6O13/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48)/q-3/b23-20+,24-21+,25-22+/t27-,28-,29-/m0/s1	CC(=O)N[C@@H](CCCN([O-])C(=O)\\C=C(/C)CCO)C(=O)OCC\\C(C)=C\\C(=O)N([O-])CCC[C@@H]1NC(=O)[C@H](CCCN([O-])C(=O)\\C=C(/C)CCO)NC1=O	RZRCLBALGCDKCQ-FCRFISLRSA-N	765.82940		chebi:24648		formula	C35H53N6O13
chebi:108358				N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[4-(5-fluoro-1-benzotriazolyl)-1-piperidinyl]acetamide		421.471	C1CN(CCC1N2C3=C(C=C(C=C3)F)N=N2)CC(=O)NCCC4=NC5=CC=CC=C5N4	C22H24FN7O	InChI=1S/C22H24FN7O/c23-15-5-6-20-19(13-15)27-28-30(20)16-8-11-29(12-9-16)14-22(31)24-10-7-21-25-17-3-1-2-4-18(17)26-21/h1-6,13,16H,7-12,14H2,(H,24,31)(H,25,26)	RHRRFEFAZRRSAC-UHFFFAOYSA-N		chebi:22475		lincs	LSM-19734;	;formula	C22H24FN7O
chebi:18107		chebi:27327	chebi:10066	chebi:15323		xanthosine		UBORTCNDUKBEOP-UUOKFMHZSA-N	9-beta-D-Ribofuranosylxanthine	Xanthine riboside	Xanthosine	InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O	9-beta-D-ribofuranosyl-3,9-dihydro-1H-purine-2,6-dione	xanthine 9-beta-D-ribofuranoside	284.22564	C10H12N4O6	9-beta-D-ribofuranosylxanthine	xanthosine		chebi:48136		pmid	22698263	21071429	22932763	10879466	19176874	22731949	22770225;	;wikipedia	Xanthosine;	;kegg	C01762;	;hmdb	HMDB00299;	;formula	C10H12N4O6;	;cas	146-80-5;	;metacyc	XANTHOSINE;	;knapsack	C00007222;	;reaxys	625906
chebi:70306				Camphoratin G		470.64080	TWISSXUWVGIUBP-LQIJOPIVSA-N	C29H42O5	7alpha-hydroxy-3,11-dioxo-4alpha-methylergosta-8,24(28)-dien-26-oic acid	InChI=1S/C29H42O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-21,23,31H,1,7-14H2,2-6H3,(H,33,34)/t16-,17?,18+,19-,20+,21+,23-,28+,29-/m1/s1	[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])C[C@H]3O)[C@H](C)CCC(=C)C(C)C(O)=O		chebi:3098		pmid	21028898;	;formula	C29H42O5
chebi:109022				N-[3-(diethylamino)propyl]-1,5-dimethyl-4-oxo-2-pyrrolo[3,2-c]quinolinecarboxamide		GLVOAMYFNPKTDR-UHFFFAOYSA-N	368.473	InChI=1S/C21H28N4O2/c1-5-25(6-2)13-9-12-22-20(26)18-14-16-19(23(18)3)15-10-7-8-11-17(15)24(4)21(16)27/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3,(H,22,26)	C21H28N4O2	CCN(CC)CCCNC(=O)C1=CC2=C(N1C)C3=CC=CC=C3N(C2=O)C				lincs	LSM-20420;	;formula	C21H28N4O2
chebi:126043				(6S,7R,8R)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		COCC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4	KVDPTJOHHVUPNF-LVCYWYKZSA-N	C21H24N2O4	InChI=1S/C21H24N2O4/c1-27-13-20(26)22-10-17-21(18(12-24)23(17)19(25)11-22)16-8-6-15(7-9-16)5-4-14-2-3-14/h6-9,14,17-18,21,24H,2-3,10-13H2,1H3/t17-,18+,21-/m1/s1	368.427				lincs	LSM-37610;	;formula	C21H24N2O4
chebi:34511				9-Fluoroprednisolone		InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1	WAIJIHDWAKJCBX-BULBTXNYSA-N	C21H27FO5	378.435	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO	9-Fluoroprednisolone	Isoflupredone				cas	338-95-4;	;kegg	C14484;	;formula	C21H27FO5
chebi:116344				6-chloro-3-(3,3-dimethyl-2-oxobutyl)-1,4-benzoxazin-2-one		279.719	PAGOEFKSIGOYFT-UHFFFAOYSA-N	InChI=1S/C14H14ClNO3/c1-14(2,3)12(17)7-10-13(18)19-11-5-4-8(15)6-9(11)16-10/h4-6H,7H2,1-3H3	C14H14ClNO3	CC(C)(C)C(=O)CC1=NC2=C(C=CC(=C2)Cl)OC1=O				lincs	LSM-27798;	;formula	C14H14ClNO3
chebi:61320				bistriflylimide anion		FC(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F	NHHWJSXMTZIPES-UHFFFAOYSA-N	280.14600	bis[(trifluoromethyl)sulfonyl]azanide	C2F6NO4S2	Tf2N(-)	InChI=1S/C2F6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/q-1				formula	C2F6NO4S2
chebi:67280				azadiradione		C28H34O5	CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](C(=O)C=C3[C@]12C)c1ccoc1	(5alpha,7alpha,13alpha,17alpha)-17-(furan-3-yl)-4,4,8-trimethyl-3,16-dioxoandrosta-1,14-dien-7-yl acetate	KWAMDQVQFVBEAU-HMWIRDDCSA-N	24-Nor-5alpha,13alpha,17alpha-chola-1,14,20,22-tetraene-3,16-dione, 21,23-epoxy-7alpha-hydroxy-4,4,8-trimethyl-,acetate	InChI=1S/C28H34O5/c1-16(29)33-23-14-20-25(2,3)22(31)8-11-26(20,4)19-7-10-27(5)21(28(19,23)6)13-18(30)24(27)17-9-12-32-15-17/h8-9,11-13,15,19-20,23-24H,7,10,14H2,1-6H3/t19-,20+,23-,24-,26-,27-,28-/m1/s1	450.56660		chebi:47622	chebi:36130		cas	26241-51-0;	;pmid	1593280	22928548	19475987	18617378	12713364;	;formula	C28H34O5;	;reaxys	5858436
chebi:96100				N-[[(4S,5S)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@@H](C)CO	InChI=1S/C25H36N4O6S2/c1-18-13-29(19(2)16-30)36(31,32)24-11-10-21(20-8-6-5-7-9-20)12-22(24)35-23(18)14-28(4)37(33,34)25-15-27(3)17-26-25/h8,10-12,15,17-19,23,30H,5-7,9,13-14,16H2,1-4H3/t18-,19-,23+/m0/s1	552.710	CFEPXBTYRQWTEY-SFYKDHMMSA-N	C25H36N4O6S2		chebi:35618		lincs	LSM-7479;	;formula	C25H36N4O6S2
chebi:69775				annuionone D		CC(=O)\\C=C\\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C	C13H20O3	VYKLRWGPNUVKNC-HNSJSBKASA-N	(3E)-4-[(1R,4S,6S)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-buten-2-one	InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12-,13+/m0/s1	224.29610				pmid	21634415;	;formula	C13H20O3
chebi:6827				methicillin		meticillinum	6beta-(2,6-dimethoxybenzamido)penicillanic acid	Methicillin	(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	C17H20N2O6S	6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylic acid	meticillin	meticilina	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C(O)=O	meticilline	RJQXTJLFIWVMTO-TYNCELHUSA-N	380.41500	InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1		chebi:17334		wikipedia	Meticillin;	;beilstein	966227;	;kegg	C07177;	;formula	C17H20N2O6S;	;cas	61-32-5;	;drugbank	DB01603;	;pmid	24433925	11969119	26962156	12569987	24405901;	;reaxys	966227
chebi:121619				1-[(7-chloro-4-oxo-2-pyrido[1,2-a]pyrimidinyl)methyl]-3-(3-fluoro-4-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione		InChI=1S/C22H14ClFN4O3S/c1-12-2-4-15(9-16(12)24)28-21(30)20-17(6-7-32-20)26(22(28)31)11-14-8-19(29)27-10-13(23)3-5-18(27)25-14/h2-10H,11H2,1H3	468.890	CC1=C(C=C(C=C1)N2C(=O)C3=C(C=CS3)N(C2=O)CC4=CC(=O)N5C=C(C=CC5=N4)Cl)F	JLQUIXNDPZUYKC-UHFFFAOYSA-N	C22H14ClFN4O3S				lincs	LSM-33062;	;formula	C22H14ClFN4O3S
chebi:6121		chebi:138833		ketamine		2-(2-Chloro-phenyl)-2-methylamino-cyclohexanone	InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3	DL-ketamine	NMDA	ketamine	special K	dl-ketamine	YQEZLKZALYSWHR-UHFFFAOYSA-N	ketamina	237.72500	2-(2-chlorophenyl)-2-(methylamino)cyclohexanone	Ketamine	2-(methylamino)-2-(2-chlorophenyl)cyclohexanone	(+-)-ketamine	KETAMINE	C13H16ClNO	ketaminum	2-(o-chlorophenyl)-2-(methylamino)-cyclohexanone	CNC1(CCCCC1=O)c1ccccc1Cl		chebi:23482		wikipedia	Ketamine;	;kegg	C07525	D08098;	;hmdb	HMDB15352;	;formula	237.72500	C13H16ClNO;	;drugbank	DB01221;	;cas	100477-72-3	6740-88-1;	;patent	BE634208	US3254124;	;reaxys	2216965;	;pmid	3783598
chebi:113874				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		FZIMPWDREOYZDI-VWKPWSFCSA-N	C23H30N4O4	InChI=1S/C23H30N4O4/c1-15-13-27(16(2)14-28)22(29)11-18-10-19(4-5-20(18)31-21(15)12-24-3)26-23(30)17-6-8-25-9-7-17/h4-10,15-16,21,24,28H,11-14H2,1-3H3,(H,26,30)/t15-,16+,21-/m1/s1	426.510	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CNC)[C@@H](C)CO		chebi:25529		lincs	LSM-25306;	;formula	C23H30N4O4
chebi:93817				2-(4-amino-5-iodo-7-pyrrolo[2,3-d]pyrimidinyl)-5-(hydroxymethyl)oxolane-3,4-diol		WHSIXKUPQCKWBY-UHFFFAOYSA-N	InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)	392.150	C11H13IN4O4	C1=C(C2=C(N1C3C(C(C(O3)CO)O)O)N=CN=C2N)I				lincs	LSM-4349;	;formula	C11H13IN4O4
chebi:72651				9-HODE		C18H32O3	NPDSHTNEKLQQIJ-ZJHFMPGASA-N	296.44490	InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+	9-hydroxy-trans-10,cis-12-octadecadienoic acid	9-hydroxy-10E,12Z-octadecadienoic acid	CCCCC\\C=C/C=C/C(O)CCCCCCCC(O)=O	(10E,12Z)-9-HODE	(10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid		chebi:36328		pmid	22790953	24760997;	;reaxys	1914445;	;formula	C18H32O3;	;lipid_maps_instance	LMFA02000151
chebi:11614				2-methylbut-2-enoyl-coenzyme A		3'-phosphoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) dihydrogen diphosphate]	alpha-methylcrotonoyl-coenzyme A	2-methylcrotonoyl-coenzyme A	alpha-methylcrotonoyl-CoA	C26H42N7O17P3S	Methylcrotonyl-coa	2-methylcrotonyl-coenzyme A	PMWATMXOQQZNBX-DJVIHCHSSA-N	849.63500	InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,18-,19-,20+,24-/m1/s1	2-methylbut-2-enol-coenzyme A	2-methylcrotonoyl-CoA	2-methylcrotonyl-CoA	CC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:15469		formula	C26H42N7O17P3S
chebi:108872				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C28H40N4O4	ZPQZMRPPCAYKJS-ISJBWFOZSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC=CC=C3)[C@@H](C)CO	InChI=1S/C28H40N4O4/c1-19(2)29-28(35)30-24-11-12-25-23(13-24)14-27(34)32(21(4)18-33)15-20(3)26(36-25)17-31(5)16-22-9-7-6-8-10-22/h6-13,19-21,26,33H,14-18H2,1-5H3,(H2,29,30,35)/t20-,21-,26+/m0/s1	496.643				lincs	LSM-20271;	;formula	C28H40N4O4
chebi:76097				1-O-\{6-O-[(4-chlorophenyl)carbamoyl]-alpha-D-galactopyranosyl\}-N-hexacosanoylphytosphingosine		alpha-GalCer-6"-(4-chlorophenyl)carbamate	C57H103ClN2O10	InChI=1S/C57H103ClN2O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-51(62)60-48(52(63)49(61)38-36-34-32-30-28-16-14-12-10-8-6-4-2)44-68-56-55(66)54(65)53(64)50(70-56)45-69-57(67)59-47-42-40-46(58)41-43-47/h40-43,48-50,52-56,61,63-66H,3-39,44-45H2,1-2H3,(H,59,67)(H,60,62)/t48-,49+,50+,52-,53-,54-,55+,56-/m0/s1	1011.88800	MAGJZLBUXUBUBN-FNBNLLHXSA-N	4ClPhC-alpha-GalCer	N-[(2S,3S,4R)-1-{6-O-[(4-chlorophenyl)carbamoyl]-alpha-D-galactopyranosyloxy}-3,4-dihydroxyoctadecan-2-yl]hexacosanamide	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)Nc2ccc(Cl)cc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC		chebi:59389		pdbechem	1L9;	;pmid	23960235;	;formula	C57H103ClN2O10
chebi:76236				(R)-2-hydroperoxy-alpha-linolenic acid		(2R,9Z,12Z,15Z)-2-hydroperoxyoctadeca-9,12,15-trienoic acid	BFDKCISGMFXZOW-KITAFTRQSA-N	310.42840	2(R)-HpOTrE	(2R)-(9Z,12Z,15Z)-2-Hydroperoxyoctadecatri-9,12,15-enoic acid	CC\\C=C/C\\C=C/C\\C=C/CCCCCC[C@@H](OO)C(O)=O	C18H30O4	InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22-21)18(19)20/h3-4,6-7,9-10,17,21H,2,5,8,11-16H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-/t17-/m1/s1		chebi:64009	chebi:15904		kegg	C16341;	;reaxys	8789490;	;formula	C18H30O4
chebi:117477				2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		POXOUGQYINQDTJ-XUAYLNFESA-N	417.499	C22H31N3O5	InChI=1S/C22H31N3O5/c1-25(2)11-21(28)24-14-5-6-18-16(7-14)17-8-15(29-19(12-26)22(17)30-18)9-20(27)23-10-13-3-4-13/h5-7,13,15,17,19,22,26H,3-4,8-12H2,1-2H3,(H,23,27)(H,24,28)/t15-,17-,19+,22+/m1/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4CC4		chebi:22475		lincs	LSM-28926;	;formula	C22H31N3O5
chebi:60260				1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](COC=C[*])OC([*])=O	267.17300	1-O-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine	C8H14NO7PR2		chebi:78198	chebi:72823		formula	C8H14NO7PR2
chebi:80706				Aflatoxin G1		328.27300	InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3/t8-,17+/m0/s1	XWIYFDMXXLINPU-WNWIJWBNSA-N	COc1cc2O[C@H]3OC=C[C@H]3c2c2oc(=O)c3C(=O)OCCc3c12	C17H12O7				cas	1165-39-5;	;kegg	C16755;	;knapsack	C00023618;	;formula	C17H12O7
chebi:57538				orotidine 5'-phosphate(3-)		O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(cc(=O)[nH]c1=O)C([O-])=O	C10H10N2O11P	6-carboxylato-5'-O-phosphonatouridine	2,6-dioxo-3-(5-O-phosphonato-beta-D-ribofuranosyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylate	365.16700	KYOBSHFOBAOFBF-XVFCMESISA-K	orotidine 5'-phosphate trianion	InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/p-3/t4-,6-,7-,8-/m1/s1				beilstein	10604117;	;gmelin	492529;	;formula	C10H10N2O11P
chebi:56080				N-(3-oxododecanoyl)-D-homoserine lactone		PHSRRHGYXQCRPU-CQSZACIVSA-N	3-oxo-N-[(3R)-2-oxotetrahydrofuran-3-yl]dodecanamide	CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O	InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m1/s1	C16H27NO4	3-oxo-C12-AHL	N-(3-ketododecanoyl)-D-homoserine lactone	297.38990		chebi:29639		beilstein	10372104;	;formula	C16H27NO4
chebi:53672				poly(2,7-carbozolene vinylene) macromolecule		(C16H11N)n	poly(2,7-carbozolene vinylene)				formula	(C16H11N)n
chebi:86673				lignin cw compound-1019		InChI=1S/C32H32O11/c1-20(33)40-25-14-10-23(11-15-25)12-17-31(36)39-19-30(43-27-9-7-6-8-26(27)37-4)32(42-22(3)35)24-13-16-28(41-21(2)34)29(18-24)38-5/h6-18,30,32H,19H2,1-5H3/b17-12+	IBPHYOJCSJXJLO-SFQUDFHCSA-N	C32H32O11	CC(=O)OC1=CC=C(C=C1)/C=C/C(=O)OCC(C(C=2C=CC(=C(C2)OC)OC(C)=O)OC(C)=O)OC3=CC=CC=C3OC	592.194461844				formula	C32H32O11
chebi:70786				C30 botryococcene		(6E,10S,11E,13R,16E)-10-ethenyl-2,6,10,13,17,21-hexamethyldocosa-2,6,11,16,20-pentaene	(6E,10S,11E,13R,16E)-2,6,10,13,17,21-hexamethyl-10-vinyldocosa-2,6,11,16,20-pentaene	410.71800	(10S,13R)-10-ethenyl-2,6,10,13,17,21-hexamethyldocosa-2,5,11,16,20-pentaene	LRCNPQXZCZKGDI-OFGMELEWSA-N	C30H50	C30 botryococcene	(10S,13R)-C30 botryococcene	C[C@H](CC\\C=C(/C)CCC=C(C)C)\\C=C\\[C@@](C)(CC\\C=C(/C)CCC=C(C)C)C=C	InChI=1S/C30H50/c1-10-30(9,23-14-21-28(7)18-12-16-26(4)5)24-22-29(8)20-13-19-27(6)17-11-15-25(2)3/h10,15-16,19,21-22,24,29H,1,11-14,17-18,20,23H2,2-9H3/b24-22+,27-19+,28-21+/t29-,30-/m1/s1				metacyc	CPD-10662;	;pmid	22524150	21746901;	;formula	C30H50;	;reaxys	22597362
chebi:99524				N-[(2R,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxyacetamide		C28H33N3O6	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)COC)CC(=O)N4CCC5=CC=CC=C5C4	InChI=1S/C28H33N3O6/c1-30-23-9-8-21(14-27(33)31-12-11-18-5-3-4-6-19(18)15-31)37-25(23)16-36-24-10-7-20(13-22(24)28(30)34)29-26(32)17-35-2/h3-7,10,13,21,23,25H,8-9,11-12,14-17H2,1-2H3,(H,29,32)/t21-,23-,25-/m1/s1	HUCZTLCWVGQLCW-GZGNHOFSSA-N	507.579				lincs	LSM-10903;	;formula	C28H33N3O6
chebi:53261				poly(p-phenylenevinylene) macromolecule		poly(p-phenylene acetylene)	poly(p-phenylenevinylene)	poly(p-phenylene vinylene)	(C8H6)n	poly[1,4-phenyleneethene-1,2-diyl]	PPV	poly(p-phenyleneacetylene)				beilstein	8613573;	;formula	(C8H6)n
chebi:37376				tetraphosphorus decaoxide		phosphorus(V) oxide	phosphoric anhydride	P4O10	phosphorus pentoxide	diphosphorus pentoxide	O10P4	283.88904	tetraphosphorus decaoxide	DLYUQMMRRRQYAE-UHFFFAOYSA-N	O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3	Phosphor(V)-oxid	Phosphorpentoxid	tricyclo[3.3.1.1(3,7)]tetraphosphoxane 1,3,5,7-tetraoxide	2,4,6,8,9,10-hexaoxa-1,3,5,7-tetraphosphatricyclo[3.3.1.1(3,7)]decane 1,3,5,7-tetraoxide	InChI=1S/O10P4/c1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12	(P2O5)2				cas	16752-60-6;	;gmelin	4221;	;formula	O10P4
chebi:38270				borinic acids		BHOR2	OB([*])[*]	27.81800	borinic acids				formula	BHOR2
chebi:128358				N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methylpropyl)-2-pyridinecarboxamide		395.496	CC(C)CN(C[C@@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3	JYEONRJNSJJOQW-YPAWHYETSA-N	InChI=1S/C23H29N3O3/c1-16(2)13-25(23(29)19-11-7-8-12-24-19)14-20-22(18-9-5-4-6-10-18)21(15-27)26(20)17(3)28/h4-12,16,20-22,27H,13-15H2,1-3H3/t20-,21-,22-/m1/s1	C23H29N3O3				lincs	LSM-39913;	;formula	C23H29N3O3
chebi:80844				Linderenol		Linderene	230.30220	InChI=1S/C15H18O2/c1-7-6-17-11-5-15(3)10-4-9(10)8(2)13(15)14(16)12(7)11/h6,9-10,13-14,16H,2,4-5H2,1,3H3/t9-,10-,13-,14+,15+/m1/s1	Cc1coc2C[C@@]3(C)[C@@H]4C[C@@H]4C(=C)[C@@H]3[C@@H](O)c12	C15H18O2	XRDJYSVGPBJZSG-PSDLAXTLSA-N				cas	26146-27-0;	;kegg	C16988;	;formula	C15H18O2
chebi:67472				15-epi-lupulin B		UEZOFWAZJUOMCN-NTWWNSDMSA-N	InChI=1S/C30H46O11/c1-8-15(2)26(34)41-25-20(33)12-21-28(6,22-10-19-11-24(35-7)40-27(19)39-22)16(3)9-23(38-18(5)32)29(21,13-36-17(4)31)30(25)14-37-30/h15-16,19-25,27,33H,8-14H2,1-7H3/t15?,16-,19+,20-,21-,22+,23+,24+,25+,27-,28+,29+,30-/m1/s1	(1R,2S,3R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5-[(2S,3aS,5S,6aR)-5-methoxyhexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylbutanoate	CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C[C@@H](OC)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1	C30H46O11	582.67960		chebi:133131	chebi:47622		pmid	21539300;	;formula	C30H46O11;	;reaxys	10136512
chebi:125428				(2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester		CC[C@H](C)[C@@H](COC(CC1=CC=CC=C1)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)OC(C)C)NC[C@H](CS)N	InChI=1S/C26H45N3O6S2/c1-6-19(4)23(28-15-21(27)17-36)16-34-24(14-20-10-8-7-9-11-20)25(30)29-22(12-13-37(5,32)33)26(31)35-18(2)3/h7-11,18-19,21-24,28,36H,6,12-17,27H2,1-5H3,(H,29,30)/t19-,21+,22-,23+,24?/m0/s1	C26H45N3O6S2	PGOKBMWPBDRDGN-SIPQYZPLSA-N	559.785		chebi:51569		lincs	LSM-36916;	;formula	C26H45N3O6S2
chebi:81234				Schizonepetoside C		330.37340	C16H26O7	WDPNMVOXTFKLMJ-MDZDMXLPSA-N	CC1CC\\C(=C(\\C)COC2OC(CO)C(O)C(O)C2O)C(=O)C1	InChI=1S/C16H26O7/c1-8-3-4-10(11(18)5-8)9(2)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h8,12-17,19-21H,3-7H2,1-2H3/b10-9+				kegg	C17636;	;formula	C16H26O7
chebi:34664				Dacthal		COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl	Dacthal	C10H6Cl4O4	InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3	Chlorthal-dimethyl	NPOJQCVWMSKXDN-UHFFFAOYSA-N	331.964	Dimethyl 2,3,5,6-tetrachloroterephthalate		chebi:25248		cas	1861-32-1;	;kegg	C14744;	;formula	C10H6Cl4O4
chebi:115507				6-(2-furanyl)-4-[4-(methanesulfonamido)phenyl]-2-oxo-1-cyclohex-3-enecarboxylic acid ethyl ester		LLIGLHYTXFHWLO-UHFFFAOYSA-N	CCOC(=O)C1C(CC(=CC1=O)C2=CC=C(C=C2)NS(=O)(=O)C)C3=CC=CO3	InChI=1S/C20H21NO6S/c1-3-26-20(23)19-16(18-5-4-10-27-18)11-14(12-17(19)22)13-6-8-15(9-7-13)21-28(2,24)25/h4-10,12,16,19,21H,3,11H2,1-2H3	C20H21NO6S	403.451		chebi:35358		lincs	LSM-26964;	;formula	C20H21NO6S
chebi:68108				Marianin B		XYMSBGDYSHOQMQ-UHFFFAOYSA-N	1-{2-Hydroxy-6-methyl-4-[(3-methyl-2-buten-1-yl)oxy]phenyl}-3,3-dimethyl-4-penten-1-one	InChI=1S/C19H26O3/c1-7-19(5,6)12-17(21)18-14(4)10-15(11-16(18)20)22-9-8-13(2)3/h7-8,10-11,20H,1,9,12H2,2-6H3	302.40790	C19H26O3	CC(C)=CCOc1cc(C)c(C(=O)CC(C)(C)C=C)c(O)c1		chebi:22951		pmid	21488655;	;formula	C19H26O3
chebi:113518				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3)N=N2)[C@H](C)CO	C23H35N5O3	429.557	InChI=1S/C23H35N5O3/c1-18-12-28(19(2)16-29)23(30)10-7-11-27-14-21(24-25-27)17-31-22(18)15-26(3)13-20-8-5-4-6-9-20/h4-6,8-9,14,18-19,22,29H,7,10-13,15-17H2,1-3H3/t18-,19-,22+/m1/s1	AIVZVDBTBOXKNA-KNKQGSTJSA-N		chebi:24995		lincs	LSM-24925;	;formula	C23H35N5O3
chebi:104865				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		576.750	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	InChI=1S/C29H44N4O6S/c1-21-17-33(22(2)20-34)29(35)26-16-25(31-40(5,36)37)9-10-27(26)39-23(3)8-6-7-15-38-28(21)19-32(4)18-24-11-13-30-14-12-24/h9-14,16,21-23,28,31,34H,6-8,15,17-20H2,1-5H3/t21-,22-,23+,28+/m1/s1	GAZXHMFIMHCKKU-DHMIZTNRSA-N	C29H44N4O6S		chebi:24995		lincs	LSM-16228;	;formula	C29H44N4O6S
chebi:99234				3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-pyrrolidinyl)ethylamino]ethyl]-3-oxanyl]benzamide		407.480	InChI=1S/C21H30FN3O4/c22-16-5-3-4-15(12-16)21(28)24-18-7-6-17(29-19(18)14-26)13-20(27)23-8-11-25-9-1-2-10-25/h3-5,12,17-19,26H,1-2,6-11,13-14H2,(H,23,27)(H,24,28)/t17-,18+,19-/m0/s1	DCVAKYLGJMAIQD-OTWHNJEPSA-N	C1CCN(C1)CCNC(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	C21H30FN3O4				lincs	LSM-10613;	;formula	C21H30FN3O4
chebi:36592				pyrrolidin-2-one		2-oxopyrrolidine	1-azacyclopentan-2-one	4-aminobutyric acid lactam	HNJBEVLQSNELDL-UHFFFAOYSA-N	2-ketopyrrolidine	InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)	alpha-pyrrolidinone	gamma-butyrolactam	Pyrrolidinone	C4H7NO	gamma-aminobutyric lactam	O=C1CCCN1	alpha-pyrrolidone	Butyrolactam	2-pyrrolidone	pyrrolidin-2-one	85.10450	Pyrrolidone	gamma-aminobutyric acid lactam	2-pyrrolidinone		chebi:74223		wikipedia	2-Pyrrolidone;	;beilstein	105241;	;hmdb	HMDB02039;	;gmelin	49671;	;formula	C4H7NO;	;cas	616-45-5;	;pmid	16321482	22113027	10403220	10332870	10840398;	;reaxys	105241
chebi:28132		chebi:7128	chebi:65187	chebi:21522		N-acetyl-beta-D-glucosamine 6-sulfate		(6S)GlcNAcbeta	N-Acetylglucosamine 6-sulfic acid	beta-D-GlcNAc6S	301.27100	4[6OSO3]GlcNAcbeta	C8H15NO9S	CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O	InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6-,7-,8-/m1/s1	beta-D-GlcpNAc6S	6-O-sulfo-N-acetyl-beta-D-glucosamine	N-Acetylglucosamine 6-sulfate	WJFVEEAIYIOATH-FMDGEEDCSA-N	N-Acetyl-D-glucosamine 6-sulfate	(6S)GlcNAcb	2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose		chebi:37878		pmid	19443021	25568069;	;pdbechem	NGS;	;kegg	C04132;	;hmdb	HMDB00814;	;formula	C8H15NO9S;	;reaxys	7489343;	;metacyc	CPD-13665
chebi:67591				zizyberanalic acid		Colubrinic acid	(1R,3aS,5aR,5bR,7aR,9R,10S,10aR,10bR,12aR,12bR)-10-formyl-9-hydroxy-5a,5b,8,8,10a-pentamethyl-1-(prop-1-en-2-yl)octadecahydrodicyclopenta[a,i]phenanthrene-3a(1H)-carboxylic acid	C30H46O4	SLWJVQQNDGLXTK-IMBMMKFRSA-N	InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22-,23+,24+,27+,28+,29-,30-/m0/s1	CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](C=O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O	470.68380		chebi:35868	chebi:36835	chebi:131565		hmdb	HMDB36847;	;reaxys	6988830;	;formula	C30H46O4;	;pmid	21428418
chebi:66705				4-methoxymagnaldehyde B		(2E)-3-[2'-hydroxy-4-methoxy-5'-(prop-2-en-1-yl)biphenyl-3-yl]prop-2-enal	InChI=1S/C19H18O3/c1-3-5-14-7-9-18(21)17(12-14)15-8-10-19(22-2)16(13-15)6-4-11-20/h3-4,6-13,21H,1,5H2,2H3/b6-4+	294.34440	COc1ccc(cc1\\C=C\\C=O)-c1cc(CC=C)ccc1O	5'-allyl-2'-hydroxyphenyl-4-methoxy-3-cinnamic aldehyde	PDSJHKVGVLTIBI-GQCTYLIASA-N	(2E)-3-(5'-allyl-2'-hydroxy-4-methoxybiphenyl-3-yl)acrylaldehyde	C19H18O3		chebi:51688	chebi:25235		pmid	18175990;	;formula	C19H18O3
chebi:22893				bis(hydroxymethyl)nitramine		122.08000	(nitroimino)dimethanol	OCN(CO)[N+]([O-])=O	C2H6N2O4	InChI=1S/C2H6N2O4/c5-1-3(2-6)4(7)8/h5-6H,1-2H2	WRZHBAUINPFLED-UHFFFAOYSA-N				beilstein	1812063;	;um-bbd_compid	c0644;	;formula	C2H6N2O4
chebi:105601				N-(1,3-benzothiazol-2-yl)-2-[(3,4-dimethoxyphenyl)methylideneamino]oxyacetamide		COC1=C(C=C(C=C1)C=NOCC(=O)NC2=NC3=CC=CC=C3S2)OC	LJVKFLCDKFMANZ-UHFFFAOYSA-N	C18H17N3O4S	InChI=1S/C18H17N3O4S/c1-23-14-8-7-12(9-15(14)24-2)10-19-25-11-17(22)21-18-20-13-5-3-4-6-16(13)26-18/h3-10H,11H2,1-2H3,(H,20,21,22)	371.412		chebi:51681		lincs	LSM-16964;	;formula	C18H17N3O4S
chebi:80516				3-Fluoro-cis,cis-muconate		OC(=O)\\C=C/C(F)=C\\C(O)=O	160.09990	InChI=1S/C6H5FO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1-,4-3+	OZSAECPLLVFZIE-BXTBVDPRSA-N	C6H5FO4		chebi:60692		kegg	C16474;	;formula	C6H5FO4
chebi:106671				N-[(4S,7S,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C28H38FN3O4	UBWMIYXJQVYFAA-CUVVAGTFSA-N	InChI=1S/C28H38FN3O4/c1-6-9-27(33)30-22-12-13-25-23(14-22)28(34)31(4)17-26(35-5)19(2)15-32(20(3)18-36-25)16-21-10-7-8-11-24(21)29/h7-8,10-14,19-20,26H,6,9,15-18H2,1-5H3,(H,30,33)/t19-,20-,26+/m0/s1	499.618	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C		chebi:24995		lincs	LSM-18029;	;formula	C28H38FN3O4
chebi:121893				N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)-1-naphthalenecarboxamide		CCOP(=O)(C(C(Cl)(Cl)Cl)NC(=O)C1=CC=CC2=CC=CC=C21)OCC	ASVZHKGQNHXEDR-UHFFFAOYSA-N	C17H19Cl3NO4P	InChI=1S/C17H19Cl3NO4P/c1-3-24-26(23,25-4-2)16(17(18,19)20)21-15(22)14-11-7-9-12-8-5-6-10-13(12)14/h5-11,16H,3-4H2,1-2H3,(H,21,22)	438.670		chebi:48739		lincs	LSM-33336;	;formula	C17H19Cl3NO4P
chebi:117155				5-methoxy-3-methyl-2-benzofurancarboxylic acid [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] ester		382.364	C21H18O7	CC1=C(OC2=C1C=C(C=C2)OC)C(=O)OCC(=O)C3=CC4=C(C=C3)OCCO4	InChI=1S/C21H18O7/c1-12-15-10-14(24-2)4-6-17(15)28-20(12)21(23)27-11-16(22)13-3-5-18-19(9-13)26-8-7-25-18/h3-6,9-10H,7-8,11H2,1-2H3	FNAIHHDARUKRLP-UHFFFAOYSA-N				lincs	LSM-28604;	;formula	C21H18O7
chebi:62395				Gly-Chg-Ala-Gly-Phe(3-Me)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		glycyl-(2S)-amino(cyclohexyl)acetyl-L-alanylglycyl-3-methyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	C73H116N18O28	Gly(Chg)AlaGlyPhe(3-Me)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN)C1CCCCC1)C(O)=O	InChI=1S/C73H116N18O28/c1-36-11-9-12-39(27-36)28-47(85-54(98)31-78-63(107)37(2)82-71(115)59(89-51(95)30-76)40-13-5-4-6-14-40)69(113)87-43(18-17-41(29-75)118-73-62(106)61(105)60(104)49(35-92)119-73)65(109)80-33-52(96)83-45(20-23-56(100)101)67(111)86-44(19-22-50(77)94)66(110)81-34-55(99)91-26-10-16-48(91)70(114)88-42(15-7-8-25-74)64(108)79-32-53(97)84-46(21-24-57(102)103)68(112)90-58(38(3)93)72(116)117/h9,11-12,27,37-38,40-49,58-62,73,92-93,104-106H,4-8,10,13-26,28-35,74-76H2,1-3H3,(H2,77,94)(H,78,107)(H,79,108)(H,80,109)(H,81,110)(H,82,115)(H,83,96)(H,84,97)(H,85,98)(H,86,111)(H,87,113)(H,88,114)(H,89,95)(H,90,112)(H,100,101)(H,102,103)(H,116,117)/t37-,38+,41+,42-,43-,44-,45-,46-,47-,48-,49+,58-,59-,60-,61-,62+,73+/m0/s1	TUKQELNMEILBML-AXGNATMESA-N	G(Chg)AGF(3-Me)K(5-GalO)GEQGPKGET	1693.80590		chebi:24396		pmid	21423632;	;formula	C73H116N18O28
chebi:66206				ternstroside D		2-(3,4-dihydroxyphenyl)ethyl-6-O-(3,4-dihydroxyphenylethanoyl)-beta-D-glucopyranoside	InChI=1S/C22H26O11/c23-13-3-1-11(7-15(13)25)5-6-31-22-21(30)20(29)19(28)17(33-22)10-32-18(27)9-12-2-4-14(24)16(26)8-12/h1-4,7-8,17,19-26,28-30H,5-6,9-10H2/t17-,19-,20+,21-,22-/m1/s1	466.43520	UYICXCOMJPCYON-MIUGBVLSSA-N	C22H26O11	O[C@H]1[C@H](O)[C@@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@@H]1COC(=O)Cc1ccc(O)c(O)c1	2-(3,4-dihydroxyphenyl)ethyl 6-O-[(3,4-dihydroxyphenyl)acetyl]-beta-D-glucopyranoside		chebi:33308	chebi:22798		pmid	17067150;	;formula	C22H26O11;	;reaxys	18608192
chebi:106077				1-(2,6-dichlorophenyl)-3-(6-methyl-3-pyridinyl)urea		296.152	C13H11Cl2N3O	UGOAVFCPVAZKHK-UHFFFAOYSA-N	InChI=1S/C13H11Cl2N3O/c1-8-5-6-9(7-16-8)17-13(19)18-12-10(14)3-2-4-11(12)15/h2-7H,1H3,(H2,17,18,19)	CC1=NC=C(C=C1)NC(=O)NC2=C(C=CC=C2Cl)Cl				lincs	LSM-17438;	;formula	C13H11Cl2N3O
chebi:15728		chebi:20372	chebi:1834	chebi:11991		4-guanidinobutanoic acid		C5H11N3O2	4-guanidinobutanoic acid	4-(carbamimidamido)butanoic acid	NC(=N)NCCCC(O)=O	TUHVEAJXIMEOSA-UHFFFAOYSA-N	gamma-Guanidinobutyrate	145.15970	gamma-Guanidinobutyric acid	4-Guanidinobutyric acid	InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)	4-Guanidinobutanoate				pdbechem	ALG;	;kegg	C01035;	;hmdb	HMDB03464;	;formula	C5H11N3O2;	;cas	463-00-3;	;reaxys	1766447;	;pmid	22735334
chebi:77903				(S)-tioconazole		C16H13Cl3N2OS	1-[(2S)-2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole	QXHHHPZILQDDPS-OAHLLOKOSA-N	InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2/t15-/m1/s1	Clc1sccc1CO[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl	387.71100		chebi:77898		reaxys	6961339;	;formula	C16H13Cl3N2OS
chebi:71629				nisin		E234	NVNLLIYOARQCIX-IPGQQNLLSA-N	EINECS 215-807-5	NSC 112903	3354.07100	N-{[(1S,4S,7S,8S,11R,14S,17R,20S)-7-{[N(2)-({(3R,9S,12S,15S,21S,22S)-21-[(N(2)-{[(6R,9S,10S,15aS)-10-({[(3R,6S,12S,15S)-12-[(2S)-butan-2-yl]-6-isobutyl-15-{[(2Z)-2-(L-isoleucylamino)but-2-enoyl]amino}-9-methylene-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetraazacyclohexadecan-3-yl]carbonyl}amino)-9-methyl-1,4,11-trioxododecahydro-1H,9H-pyrrolo[2,1-i][1,4,7,10]thiatriazacyclotridecin-6-yl]carbonyl}-L-lysyl)amino]-12-isobutyl-15,22-dimethyl-9-[2-(methylsulfanyl)ethyl]-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexaazacyclodocosan-3-yl}carbonyl)-L-asparaginyl-L-methionyl-L-lysyl]amino}-14-(1H-imidazol-5-ylmethyl)-4,8,20-trimethyl-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentaazabicyclo[9.9.2]docos-17-yl]carbonyl}-L-seryl-L-isoleucyl-L-histidyl-N-(3-{[(1S)-5-amino-1-carboxypentyl]amino}-3-oxoprop-1-en-2-yl)-L-valinamide	InChI=1S/C143H230N42O37S7/c1-24-69(11)105(148)135(213)162-82(27-4)118(196)174-94-58-225-59-95(175-123(201)89(48-67(7)8)169-115(193)74(16)158-138(216)107(70(12)25-2)180-132(94)210)133(211)184-112-79(21)229-61-96(160-104(190)56-152-134(212)100-38-34-44-185(100)142(112)220)128(206)164-84(36-29-32-42-145)120(198)182-109-76(18)226-60-97(161-103(189)55-151-117(195)85(39-45-223-22)165-122(200)88(47-66(5)6)168-113(191)72(14)156-102(188)54-153-136(109)214)129(207)171-92(51-101(147)187)125(203)166-86(40-46-224-23)119(197)163-83(35-28-31-41-144)121(199)183-110-77(19)228-63-99-130(208)170-90(49-80-52-149-64-154-80)124(202)176-98(62-227-78(20)111(141(219)177-99)181-116(194)75(17)159-140(110)218)131(209)173-93(57-186)127(205)179-108(71(13)26-3)139(217)172-91(50-81-53-150-65-155-81)126(204)178-106(68(9)10)137(215)157-73(15)114(192)167-87(143(221)222)37-30-33-43-146/h27,52-53,64-72,75-79,83-100,105-112,186H,15-16,24-26,28-51,54-63,144-146,148H2,1-14,17-23H3,(H2,147,187)(H,149,154)(H,150,155)(H,151,195)(H,152,212)(H,153,214)(H,156,188)(H,157,215)(H,158,216)(H,159,218)(H,160,190)(H,161,189)(H,162,213)(H,163,197)(H,164,206)(H,165,200)(H,166,203)(H,167,192)(H,168,191)(H,169,193)(H,170,208)(H,171,207)(H,172,217)(H,173,209)(H,174,196)(H,175,201)(H,176,202)(H,177,219)(H,178,204)(H,179,205)(H,180,210)(H,181,194)(H,182,198)(H,183,199)(H,184,211)(H,221,222)/b82-27-/t69-,70-,71-,72-,75-,76-,77-,78-,79-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95-,96-,97-,98-,99?,100-,105-,106-,107-,108-,109+,110+,111+,112+/m0/s1	C143H230N42O37S7	NSC-112903	CC[C@H](C)[C@H](N)C(=O)N\\C(=C/C)C(=O)N[C@@H]1CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C(=C)NC(=O)[C@@H](NC1=O)[C@@H](C)CC)C(=O)N[C@@H]1[C@H](C)SC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1[C@H](C)SC[C@H](NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1[C@H](C)SCC2NC(=O)[C@H](NC(=O)[C@H](C)NC1=O)[C@H](C)SC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)C(=O)NC(=C)C(=O)N[C@@H](CCCCN)C(O)=O		chebi:71645		wikipedia	Nisin;	;formula	C143H230N42O37S7;	;cas	1414-45-5;	;patent	US2935503;	;pmid	16247668	21294231	22265294	22691226	22850391;	;reaxys	8188142
chebi:85081				cedr-8(15)-en-9-ol		InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9,11-13,16H,2,5-8H2,1,3-4H3/t9-,11+,12?,13+,15-/m1/s1	220.35050	C15H24O	cedr-8(15)-en-9-ol	C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC(O)C3=C	DJYWGTBEZVORGE-CVWWDKSYSA-N		chebi:35681		formula	C15H24O
chebi:60379				alkanal		41.02870	[H]C(=O)C([*])([*])[*]	C2HOR3		chebi:17478		formula	C2HOR3
chebi:62119				beta-D-GalpNAc-(1->6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc-(1->6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc		N-acetyl-beta-D-galactosaminyl-(1->6)-[beta-D-glucuronosyl-(1->3)]-N-acetyl-beta-D-galactosaminyl-(1->6)-[beta-D-glucuronosyl-(1->3)]-N-acetyl-beta-D-galactosamine	beta-D-GalNAc-(1->6)-[beta-D-GlcA-(1->3)]-beta-D-GalNAc-(1->6)-[beta-D-GlcA-(1->3)]-beta-D-GalNAc	C36H57N3O28	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)-[beta-D-glucopyranuronosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)-[beta-D-glucopyranuronosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranose	InChI=1S/C36H57N3O28/c1-7(41)37-13-19(47)16(44)10(4-40)62-33(13)59-6-12-18(46)27(65-36-25(53)21(49)23(51)29(67-36)31(56)57)15(39-9(3)43)34(63-12)60-5-11-17(45)26(14(32(58)61-11)38-8(2)42)64-35-24(52)20(48)22(50)28(66-35)30(54)55/h10-29,32-36,40,44-53,58H,4-6H2,1-3H3,(H,37,41)(H,38,42)(H,39,43)(H,54,55)(H,56,57)/t10-,11-,12-,13-,14-,15-,16+,17+,18+,19-,20+,21+,22+,23+,24-,25-,26-,27-,28+,29+,32-,33-,34-,35-,36-/m1/s1	979.84110	ATTNWKIYJYYBRC-CSUFCMETSA-N				pmid	12695908;	;formula	C36H57N3O28
chebi:63944		chebi:50333		macrocyclic lactone		macrocyclic lactones		chebi:25000		formula	
chebi:487869				clavulanate		(2R,5R,Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-aza-bicyclo[3.2.0]heptane-2-carboxylate	198.15280	HZZVJAQRINQKSD-PBFISZAISA-M	InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/p-1/b4-1-/t6-,7-/m1/s1	(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate	clavulanate	C8H8NO5	[H][C@@]12CC(=O)N1[C@@H](C([O-])=O)\\C(O2)=C\\CO	clavulanic acid anion		chebi:35757		pmid	25492589;	;formula	C8H8NO5
chebi:74534				Leu-Gly		N-L-Leucylglycine	CC(C)C[C@H](N)C(=O)NCC(O)=O	Leucyl-Glycine	L-leucylglycine	188.22420	C8H16N2O3	LESXFEZIFXFIQR-LURJTMIESA-N	leucylglycine	L-Leu-Gly	LG	InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1		chebi:46761		cas	686-50-0;	;hmdb	HMDB28929;	;reaxys	1725452;	;formula	C8H16N2O3
chebi:30999				levoglucosenone		(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-one	O=C1C=C[C@H]2CO[C@@H]1O2	(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one	HITOXZPZGPXYHY-UJURSFKZSA-N	126.11004	1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose	InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1	C6H6O3				cas	37112-31-5;	;patent	US5041566;	;formula	C6H6O3
chebi:16419		chebi:25041	chebi:6466	chebi:14510		limonoic acid		WOJQWDNWUNSRTA-MSGMIQHVSA-N	limonoic acid	Limonoate	InChI=1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1	(1S,3'S,3aR,5aR,6R,7S,9aR,9bR)-1-(carboxymethyl)-7-[(R)-3-furyl(hydroxy)methyl]-9b-(hydroxymethyl)-3,3,5a,7-tetramethyl-5-oxodecahydro-3H-spiro[naphtho[1,2-c]furan-6,2'-oxirane]-3'-carboxylic acid	506.54216	C26H34O10	[H][C@@]1(CC(O)=O)OC(C)(C)[C@]2([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]33O[C@@H]3C(O)=O)[C@@]12CO		chebi:32955	chebi:35692		kegg	C01593;	;formula	C26H34O10
chebi:61583				6-O-(2-amino-2-deoxy-alpha-D-glucosyl)-1D-myo-inositol 1-(6-mercaptohexyl)phosphate		(2-amino-2-deoxy-alpha-D-glucopyranosyl)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol	JRTLAQNJAMTCET-VSENFZNASA-N	537.51600	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS	InChI=1S/C18H36NO13PS/c19-9-11(22)10(21)8(7-20)30-18(9)31-16-14(25)12(23)13(24)15(26)17(16)32-33(27,28)29-5-3-1-2-4-6-34/h8-18,20-26,34H,1-7,19H2,(H,27,28)/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-/m1/s1	(1R,2R,3S,4R,5R,6R)-2-[(2-amino-2-deoxy-alpha-D-glucopyranosyl)oxy]-3,4,5,6-tetrahydroxycyclohexyl 6-sulfanylhexyl hydrogen phosphate	6-O-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol 1-(6-sulfanylhexyl hydrogen phosphate)	C18H36NO13PS		chebi:37449		reaxys	10226714;	;formula	C18H36NO13PS;	;pmid	15729674	20471845
chebi:133199				carboxyibuprofen		2-(4-(2-Carboxypropyl)phenyl)propionic acid	C=1C=C(C=CC1C(C(=O)O)C)CC(C(=O)O)C	236.264	3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid	C13H16O4	Carboxy-ibuprofen	2,4'-(2-Carboxypropyl)phenylpropionic acid	Ibuprofen COOH	DIVLBIVDYADZPL-UHFFFAOYSA-N	InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)		chebi:35692		cas	15935-54-3;	;hmdb	HMDB60564;	;reaxys	5951324;	;formula	C13H16O4;	;pmid	21079932	9094205
chebi:17329		chebi:9836	chebi:13483	chebi:22129		UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine		C43H70N10O27P2	OOIHXKOMJNILFH-OJLNBEQTSA-N	1221.01420	C[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(O)=O	InChI=1S/C43H70N10O27P2/c1-17(44)34(62)45-13-8-7-9-23(38(66)47-18(2)35(63)48-20(4)41(68)69)51-39(67)24(10-11-28(57)58)50-36(64)19(3)46-37(65)21(5)76-33-29(49-22(6)55)42(78-25(15-54)31(33)60)79-82(73,74)80-81(71,72)75-16-26-30(59)32(61)40(77-26)53-14-12-27(56)52-43(53)70/h12,14,17-21,23-26,29-33,40,42,54,59-61H,7-11,13,15-16,44H2,1-6H3,(H,45,62)(H,46,65)(H,47,66)(H,48,63)(H,49,55)(H,50,64)(H,51,67)(H,57,58)(H,68,69)(H,71,72)(H,73,74)(H,52,56,70)/t17-,18+,19-,20+,21?,23-,24+,25+,26+,29+,30+,31+,32+,33+,40+,42?/m0/s1	UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl)-L-lysyl-D-alanyl-D-alanine		chebi:35257		kegg	C04894;	;formula	C43H70N10O27P2
chebi:18013		chebi:12691	chebi:7685	chebi:21954		4-O-feruloyl-D-quinic acid		C17H20O9	O-Feruloylquinate	InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,12-,15-,17+/m1/s1	VTMFDSJJVNQXLT-KSQYBWRXSA-N	368.33530	(1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid	COc1cc(ccc1O)\\C=C\\C(=O)O[C@H]1[C@H](O)C[C@@](O)(C[C@H]1O)C(O)=O		chebi:26493	chebi:51702		beilstein	2779349;	;kegg	C02572;	;reaxys	2779349;	;formula	C17H20O9
chebi:34521				Acetrizoic acid		C9H6I3NO3	556.863	CC(=O)Nc1c(I)cc(I)c(C(O)=O)c1I	InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)	GNOGSFBXBWBTIG-UHFFFAOYSA-N	Acetrizoic acid		chebi:22495		cas	85-36-9;	;kegg	C14164	D02457;	;formula	C9H6I3NO3
chebi:114161				(2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(3-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		490.638	C29H38N4O3	NDPUBMYQFYUKKS-UMTXDNHDSA-N	InChI=1S/C29H38N4O3/c1-21-17-33(22(2)20-34)29(35)26-14-24(12-11-23-8-5-4-6-9-23)16-31-28(26)36-27(21)19-32(3)18-25-10-7-13-30-15-25/h7,10,13-16,21-23,27,34H,4-6,8-9,17-20H2,1-3H3/t21-,22+,27-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@@H]1CN(C)CC4=CN=CC=C4)[C@@H](C)CO		chebi:35618		lincs	LSM-25592;	;formula	C29H38N4O3
chebi:81149				Capsi-amide		C17H35NO	269.46590	CAP-A	InChI=1S/C17H35NO/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-18-17(3)19/h16H,4-15H2,1-3H3,(H,18,19)	AMLDBWWQKYLAHJ-UHFFFAOYSA-N	CC(C)CCCCCCCCCCCCNC(C)=O	N-(13-Methyltetradecyl)acetamide		chebi:37622		cas	64317-66-4;	;kegg	C17515;	;formula	C17H35NO
chebi:115485				2-[4-[(4-chlorophenyl)-oxomethyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid methyl ester		C18H16ClNO4	COC(=O)CC1COC2=CC=CC=C2N1C(=O)C3=CC=C(C=C3)Cl	InChI=1S/C18H16ClNO4/c1-23-17(21)10-14-11-24-16-5-3-2-4-15(16)20(14)18(22)12-6-8-13(19)9-7-12/h2-9,14H,10-11H2,1H3	345.778	ADGPQFOXXMCWCA-UHFFFAOYSA-N				lincs	LSM-26942;	;formula	C18H16ClNO4
chebi:17618		chebi:13915	chebi:3123	chebi:22895		bis-D-fructose 2',1:2,1'-dianhydride		OC[C@H]1O[C@]2(CO[C@@]3(CO2)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]1O	C12H20O10	Di-D-fructose 1,2'; 2,1' dianhydride	Di-D-fructose 1,2'-2,1' dianhydride	DKOQIDXJOZQKIG-IYDDCBTQSA-N	Difructose anhydride I	324.28120	InChI=1S/C12H20O10/c13-1-5-7(15)9(17)11(21-5)3-20-12(4-19-11)10(18)8(16)6(2-14)22-12/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1	Bis-D-fructose 2',1:2,1'-dianhydride				beilstein	29826;	;cas	3568-49-8;	;kegg	C04333;	;formula	C12H20O10
chebi:51977				DY-701		C39H43N2NaO9S2	CCVDGRFGYDJCNB-UHFFFAOYSA-M	[Na+].[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O	770.88600	InChI=1S/C39H44N2O9S2.Na/c1-5-40(6-2)29-18-20-31-35(25-29)50-34(27(3)38(31)28-13-8-7-9-14-28)15-10-16-36-39(4,22-11-17-37(42)43)32-26-30(52(47,48)49)19-21-33(32)41(36)23-12-24-51(44,45)46;/h7-10,13-16,18-21,25-26H,5-6,11-12,17,22-24H2,1-4H3,(H2-,42,43,44,45,46,47,48,49);/q;+1/p-1	sodium 3-(3-carboxypropyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenyl-2H-chromen-2-ylidene]prop-1-en-1-yl}-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate	sodium 3-(3-carboxypropyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenylchromenium-2-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate				formula	C39H43N2NaO9S2
chebi:30796		chebi:342	chebi:42060	chebi:18686	chebi:44073		(R)-malic acid		(+)-D-malic acid	C4H6O5	InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1	BJEPYKJPYRNKOW-UWTATZPHSA-N	2-HYDROXY-SUCCINIC ACID	134.08740	D-malic acid	(2R)-2-hydroxybutanedioic acid	D-Malic acid	(R)-2-hydroxybutanedioic acid	O[C@H](CC(O)=O)C(O)=O		chebi:6650		wikipedia	Malic_acid;	;beilstein	1723540;	;pdbechem	DMR	MLT;	;kegg	C00497;	;hmdb	HMDB00744;	;formula	C4H6O5;	;cas	636-61-3;	;pmid	13842473	8620111	22735334;	;reaxys	1723540;	;metacyc	CPD-660
chebi:51583				1,4-diphenylbutadiene		JFLKFZNIIQFQBS-UHFFFAOYSA-N	InChI=1S/C16H14/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-14H	1,4-Diphenyl-1,3-butadiene	206.28236	Bistyryl	1,1'-buta-1,3-diene-1,4-diyldibenzene	[H]C(C([H])=C([H])c1ccccc1)=C([H])c1ccccc1	C16H14	1,4-Diphenylerythrene				cas	886-65-7;	;formula	C16H14
chebi:25722				orotidine		6-Carboxyuridine	FKCRAVPPBFWEJD-XVFCMESISA-N	C10H12N2O8	3-Ribofuranosylorotic acid	288.21090	InChI=1S/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19)/t4-,6-,7-,8-/m1/s1	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c(cc(=O)[nH]c1=O)C(O)=O		chebi:27242	chebi:33838	chebi:26447		cas	314-50-1;	;pmid	23555823	14853953;	;formula	C10H12N2O8;	;reaxys	47461
chebi:105863				N-(2-oxolanylmethyl)-2-[[3-(3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio]acetamide		JSQCYWGKEFQZMS-UHFFFAOYSA-N	C17H18N6O2S	InChI=1S/C17H18N6O2S/c24-15(19-10-13-4-2-8-25-13)11-26-16-6-5-14-20-21-17(23(14)22-16)12-3-1-7-18-9-12/h1,3,5-7,9,13H,2,4,8,10-11H2,(H,19,24)	C1CC(OC1)CNC(=O)CSC2=NN3C(=NN=C3C4=CN=CC=C4)C=C2	370.431				lincs	LSM-17224;	;formula	C17H18N6O2S
chebi:95668				N-[[(2S,3S)-8-(3-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		506.594	InChI=1S/C28H34N4O5/c1-18-15-32(19(2)17-33)28(35)24-12-23(22-6-4-5-20(11-22)13-29)14-30-26(24)37-25(18)16-31(3)27(34)21-7-9-36-10-8-21/h4-6,11-12,14,18-19,21,25,33H,7-10,15-17H2,1-3H3/t18-,19-,25+/m0/s1	C28H34N4O5	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	JPQXACXLPZYWDI-XHNVNVPESA-N				lincs	LSM-7047;	;formula	C28H34N4O5
chebi:125325				N-[2-(3-oxo-4H-quinoxalin-2-yl)-4-propan-2-ylphenyl]-2-thiophenecarboxamide		HWOYIOLMBQSTQS-UHFFFAOYSA-N	389.472	C22H19N3O2S	CC(C)C1=CC(=C(C=C1)NC(=O)C2=CC=CS2)C3=NC4=CC=CC=C4NC3=O	InChI=1S/C22H19N3O2S/c1-13(2)14-9-10-16(24-21(26)19-8-5-11-28-19)15(12-14)20-22(27)25-18-7-4-3-6-17(18)23-20/h3-13H,1-2H3,(H,24,26)(H,25,27)				lincs	LSM-36797;	;formula	C22H19N3O2S
chebi:96600				LSM-7979		InChI=1S/C26H33N3O5/c1-5-7-19-11-22-24(27-12-19)34-23(17(2)13-29(25(22)31)18(3)16-30)15-28(4)14-20-8-6-9-21(10-20)26(32)33/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,32,33)/t17-,18-,23-/m0/s1	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)CC3=CC=CC(=C3)C(=O)O)C)[C@@H](C)CO	467.558	C26H33N3O5	FNIHZEFWPVWWQI-BSRJHKFKSA-N		chebi:22723		lincs	LSM-7979;	;formula	C26H33N3O5
chebi:59678				6-carboxy-2',7'-dichlorofluorescein		2',7'-dichloro-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid	C21H10Cl2O7	InChI=1S/C21H10Cl2O7/c22-13-4-11-17(6-15(13)24)29-18-7-16(25)14(23)5-12(18)21(11)10-3-8(19(26)27)1-2-9(10)20(28)30-21/h1-7,24-25H,(H,26,27)	445.20600	OC(=O)c1ccc2C(=O)OC3(c4cc(Cl)c(O)cc4Oc4cc(O)c(Cl)cc34)c2c1	HLRKQIBTEHWNND-UHFFFAOYSA-N				formula	C21H10Cl2O7
chebi:119900				[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(3,4-dimethoxyphenyl)sulfonyl-1-piperazinyl]methanone		RXXUHNKUUKIHHZ-UHFFFAOYSA-N	C22H23BrN4O5S	535.412	COC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)C3=CC(=NN3)C4=CC=C(C=C4)Br)OC	InChI=1S/C22H23BrN4O5S/c1-31-20-8-7-17(13-21(20)32-2)33(29,30)27-11-9-26(10-12-27)22(28)19-14-18(24-25-19)15-3-5-16(23)6-4-15/h3-8,13-14H,9-12H2,1-2H3,(H,24,25)				lincs	LSM-31344;	;formula	C22H23BrN4O5S
chebi:59534				6-acetyl-1,2,3,4-tetrahydropyridine		CC(=O)C1=CCCCN1	HRAOWRVFLSYJKN-UHFFFAOYSA-N	InChI=1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h4,8H,2-3,5H2,1H3	2-Acetyltetrahydropyridine	1-(1,4,5,6-tetrahydropyridin-2-yl)ethanone	C7H11NO	125.16830				cas	25343-57-1;	;beilstein	1524359;	;formula	C7H11NO
chebi:67098				tris phosphate		(2-Hydroxy-1,1-bis(hydroxymethyl)ethyl)ammonium dihydrogen phosphate	2-amino-2-(hydroxymethyl)propane-1,3-diol phosphate	OP(O)(O)=O.NC(CO)(CO)CO	C4H14NO7P	219.13020	InChI=1S/C4H11NO3.H3O4P/c5-4(1-6,2-7)3-8;1-5(2,3)4/h6-8H,1-3,5H2;(H3,1,2,3,4)	1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium dihydrogen phosphate	JLEXUIVKURIPFI-UHFFFAOYSA-N	mono(tris[hydroxymethyl]aminomethane) phosphate				cas	6992-39-8;	;pmid	20801329	21482305	22727606	21688277	22497835	21181467;	;formula	C4H14NO7P
chebi:1263				2-phenethylsulfanyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-ylamine		Nc1nc(SCCc2ccccc2)nc2sc3CCCCc3c12	341.496	C18H19N3S2	SGJOGZCAZRQAMZ-UHFFFAOYSA-N	2-Phenethylsulfanyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-ylamine	InChI=1S/C18H19N3S2/c19-16-15-13-8-4-5-9-14(13)23-17(15)21-18(20-16)22-11-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H2,19,20,21)				kegg	C11567;	;formula	C18H19N3S2
chebi:68159				rel-(+)-(7'S,8S,8'S)-4,4'-dihydroxy-3',5,5'-trimethoxy-2,7'-cyclolignan		rel-(6S,7S,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol	QHLOLFAIJRCECK-PVUDRZGPSA-N	InChI=1S/C21H26O5/c1-11-6-13-7-17(24-3)16(22)10-15(13)20(12(11)2)14-8-18(25-4)21(23)19(9-14)26-5/h7-12,20,22-23H,6H2,1-5H3/t11-,12-,20-/m0/s1	358.42810	C21H26O5	COc1cc2C[C@H](C)[C@H](C)[C@@H](c3cc(OC)c(O)c(OC)c3)c2cc1O		chebi:51681		reaxys	21646977;	;formula	C21H26O5;	;pmid	21627109
chebi:119312				LSM-30761		C27H35N3O5S	513.651	WFOXSFCEMNKJBZ-JXQFQVJHSA-N	InChI=1S/C27H35N3O5S/c1-18-14-30(19(2)16-31)27(32)26-25(22-12-8-9-13-23(22)29(26)4)21-11-7-6-10-20(21)17-35-24(18)15-28(3)36(5,33)34/h6-13,18-19,24,31H,14-17H2,1-5H3/t18-,19-,24-/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C)C4=CC=CC=C4N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-30761;	;formula	C27H35N3O5S
chebi:30560				silyl		SiH3(.)	InChI=1S/H3Si/h1H3	H3Si	OLRJXMHANKMLTD-UHFFFAOYSA-N	31.10932	(SiH3)(.)	silyl radical	trihydridosilicon(.)	[H][Si]([H])[H]	silyl				cas	13765-44-1;	;gmelin	265;	;formula	H3Si
chebi:57477				dTDP-alpha-D-glucose(2-)		dTDP-alpha-D-glucose	dTDP-glucose(2-)	thymidine 5'-[3-(alpha-D-glucopyranosyl) diphosphate]	C16H24N2O16P2	YSYKRGRSMLTJNL-URARBOGNSA-L	Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	dTDP-glucose dianion	562.31310	InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-2/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1				beilstein	7403915;	;reaxys	7403915;	;formula	C16H24N2O16P2
chebi:51289				tetracene-1,4-dione		tetracene-1,4-dione	BAQTXHFYWBUHBL-UHFFFAOYSA-N	InChI=1S/C18H10O2/c19-17-5-6-18(20)16-10-14-8-12-4-2-1-3-11(12)7-13(14)9-15(16)17/h1-10H	258.27080	C18H10O2	O=C1C=CC(=O)c2cc3cc4ccccc4cc3cc12		chebi:51288		beilstein	1972898;	;formula	C18H10O2
chebi:116473				N-[5-[2-(3-methoxyanilino)-4-thiazolyl]-4-methyl-2-thiazolyl]heptanamide		CCCCCCC(=O)NC1=NC(=C(S1)C2=CSC(=N2)NC3=CC(=CC=C3)OC)C	430.590	C21H26N4O2S2	InChI=1S/C21H26N4O2S2/c1-4-5-6-7-11-18(26)25-21-22-14(2)19(29-21)17-13-28-20(24-17)23-15-9-8-10-16(12-15)27-3/h8-10,12-13H,4-7,11H2,1-3H3,(H,23,24)(H,22,25,26)	GZGQOEHHOLCDED-UHFFFAOYSA-N		chebi:51683		lincs	LSM-27927;	;formula	C21H26N4O2S2
chebi:81564				resolvin D1		7S,8,17S-Trihydroxy-docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid	7S,8,17S-Trihydroxy-docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoate	7S,8R,17S-Trihydroxydocosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid	OIWTWACQMDFHJG-CCFUIAGSSA-N	(4Z,7S,9E,11E,13Z,15E,17S,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid	RvD1	376.487	C(\\CCC(O)=O)=C\\C[C@@H]([C@@H](\\C=C\\C=C\\C=C/C=C/[C@H](C/C=C\\CC)O)O)O	InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1	C22H32O5		chebi:26208	chebi:132120		kegg	C18178;	;hmdb	HMDB03733;	;formula	C22H32O5;	;lipid_maps_instance	LMFA04000006;	;reaxys	20871109;	;pmid	26630551	27145782	26969756	17244615	26531230	27009328	27056390	17090225	26878867	21359215	26702138	27098797	26808633	26597784	26462421	27133431	26843331;	;metacyc	CPD66-64
chebi:85819				triacylglycerol 46:4		771.20354	C49H86O6	[*]C(=O)OCC(COC([*])=O)OC([*])=O	TAG 46:4		chebi:17855		formula	C49H86O6
chebi:59676				nystatins				chebi:25105		patent	US2832719	US3517100;	;formula	
chebi:71828				phosphatidylethanolamine O-30:3 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	phosphatidylethanolamine(O-30:3)	643.8748	C35H66NO7P	PE(O-30:3)	PE O-30:3		chebi:68488		formula	C35H66NO7P
chebi:105167				2-(methanesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester		COC(=O)C1=C(SC2=C1CCCC2)NS(=O)(=O)C	FRIOXYPSVNXEJK-UHFFFAOYSA-N	C11H15NO4S2	InChI=1S/C11H15NO4S2/c1-16-11(13)9-7-5-3-4-6-8(7)17-10(9)12-18(2,14)15/h12H,3-6H2,1-2H3	289.374		chebi:48436		lincs	LSM-16530;	;formula	C11H15NO4S2
chebi:65938				futokadsurin C		5-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl]-1,3-benzodioxole	HSMDOSKNXLVXIP-WVGOSAFVSA-N	InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3/t12-,13+,20-,21+/m0/s1	COc1ccc(cc1OC)[C@H]1O[C@H]([C@H](C)[C@@H]1C)c1ccc2OCOc2c1	(7R,8R,7'S,8'S)-3',4'-dimethoxy-3,4-methylenedioxy-7,7'-epoxylignan	356.41230	C21H24O5		chebi:51681		reaxys	10102564;	;formula	C21H24O5;	;pmid	15635246
chebi:104242				LSM-15607		OGWKCGZFUXNPDA-YPKBQUEXSA-N	C46H56N4O10	InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43+,44-,45+,46+/m1/s1	824.959	CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O				lincs	LSM-15607;	;formula	C46H56N4O10
chebi:90308				alpha-hydroxyorcein		InChI=1S/C21H17NO5/c1-9-4-12(23)6-14(25)18(9)19-11(3)21-17(8-15(19)26)27-16-7-13(24)5-10(2)20(16)22-21/h4-8,23,25-26H,1-3H3	363.364	C21H17NO5	RAUFRXOSBVUCEA-UHFFFAOYSA-N	C=12C=C(C(=C(C1N=C3C(O2)=CC(C=C3C)=O)C)C=4C(=CC(=CC4C)O)O)O	8-(2,4-dihydroxy-6-methylphenyl)-7-hydroxy-1,9-dimethyl-3H-phenoxazin-3-one		chebi:3992		reaxys	902160;	;formula	C21H17NO5
chebi:66179				sch 725432		252.34930	(1R,2R,3S,5Z,9S)-3-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-4-one	[H][C@@]12CC(C)(C)[C@@]1([H])CC\\C(C)=C/C(=O)[C@@H](O)[C@H]2CO	RCNNSAWFPVOGAA-QCDYRJBNSA-N	InChI=1S/C15H24O3/c1-9-4-5-12-10(7-15(12,2)3)11(8-16)14(18)13(17)6-9/h6,10-12,14,16,18H,4-5,7-8H2,1-3H3/b9-6-/t10-,11-,12-,14-/m0/s1	C15H24O3		chebi:15734	chebi:35681	chebi:51689		pmid	19183048;	;formula	C15H24O3
chebi:113978				2-fluoro-N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C30H33FN2O7S2/c1-21-18-33(22(2)20-34)42(37,38)30-16-13-24(10-9-23-11-14-25(39-4)15-12-23)17-27(30)40-28(21)19-32(3)41(35,36)29-8-6-5-7-26(29)31/h5-8,11-17,21-22,28,34H,18-20H2,1-4H3/t21-,22-,28-/m1/s1	YGCNTAWRLGQTMN-DQCZWYHMSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@H](C)CO	C30H33FN2O7S2	616.724		chebi:35358		lincs	LSM-25410;	;formula	C30H33FN2O7S2
chebi:68208				BU-4704		382.39000	AFDVXUYMZKBPPT-BKHHGCLFSA-N	C19H14N2O5S	4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dien-1-yl]phenyl hydrogen sulfate	COc1ccc(cc1)\\C=C([N+]#[C-])\\C(=C\\c1ccc(OS(O)(=O)=O)cc1)[N+]#[C-]	InChI=1S/C19H14N2O5S/c1-20-18(12-14-4-8-16(25-3)9-5-14)19(21-2)13-15-6-10-17(11-7-15)26-27(22,23)24/h4-13H,3H3,(H,22,23,24)/b18-12-,19-13-		chebi:35618	chebi:37919		reaxys	21731183;	;formula	C19H14N2O5S;	;pmid	8501014	21667925
chebi:105149				N4-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-3-pyrrolyl]methylideneamino]-5-nitropyrimidine-2,4-diamine		LJWUIXMRDMSGFT-UHFFFAOYSA-N	419.361	InChI=1S/C18H16F3N7O2/c1-10-6-12(8-24-26-16-15(28(29)30)9-23-17(22)25-16)11(2)27(10)14-5-3-4-13(7-14)18(19,20)21/h3-9H,1-2H3,(H3,22,23,25,26)	CC1=CC(=C(N1C2=CC=CC(=C2)C(F)(F)F)C)C=NNC3=NC(=NC=C3[N+](=O)[O-])N	C18H16F3N7O2				lincs	LSM-16512;	;formula	C18H16F3N7O2
chebi:68804				monocillin I		336.37960	[H]OC1C([H])C(O[H])C2C(C1[H])C([H])([H])C(=O)\\C([H])=C([H])\\C([H])=C([H])\\[C@@]1([H])O[C@]1([H])C([H])([H])[C@]([H])(OC2=O)C([H])([H])[H]	FLSSASKJHCKATQ-QSSBQEAWSA-N	C18H24O6	InChI=1S/C18H24O6/c1-10-6-16-15(24-16)5-3-2-4-12(19)7-11-8-13(20)9-14(21)17(11)18(22)23-10/h2-5,10-11,13-17,20-21H,6-9H2,1H3/b4-2+,5-3+/t10-,11?,13?,14?,15-,16-,17?/m1/s1				chemspider	23274411;	;pmid	19101477;	;formula	C18H24O6
chebi:102049				3-fluoro-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		479.567	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C23H30FN3O5S/c1-15-12-25-16(2)14-32-21-9-8-18(11-20(21)23(28)27(3)13-22(15)31-4)26-33(29,30)19-7-5-6-17(24)10-19/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16+,22+/m0/s1	C23H30FN3O5S	FAXXRWNSKSYYIM-WJONJSRFSA-N		chebi:24995		lincs	LSM-13409;	;formula	C23H30FN3O5S
chebi:122567				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenoxybenzamide		C30H35N3O5	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C30H35N3O5/c1-20-17-31-21(2)19-37-27-15-12-23(16-26(27)30(35)33(3)18-28(20)36-4)32-29(34)22-10-13-25(14-11-22)38-24-8-6-5-7-9-24/h5-16,20-21,28,31H,17-19H2,1-4H3,(H,32,34)/t20-,21+,28+/m0/s1	HUDWACAATGSXNV-BALWLHIASA-N	517.617		chebi:35618		lincs	LSM-34010;	;formula	C30H35N3O5
chebi:48621				Sep-tRNA(Sec)		SerP-tRNA(Sec)	O-phospho-L-seryl-tRNA(Sec)		chebi:2651		
chebi:117003				[4-(3-methoxyphenyl)-1-piperazinyl]-[2-(1-piperidinyl)-1,3-benzothiazol-6-yl]methanone		InChI=1S/C24H28N4O2S/c1-30-20-7-5-6-19(17-20)26-12-14-27(15-13-26)23(29)18-8-9-21-22(16-18)31-24(25-21)28-10-3-2-4-11-28/h5-9,16-17H,2-4,10-15H2,1H3	COC1=CC=CC(=C1)N2CCN(CC2)C(=O)C3=CC4=C(C=C3)N=C(S4)N5CCCCC5	C24H28N4O2S	436.572	FFFRXIWAOZKWPF-UHFFFAOYSA-N				lincs	LSM-28451;	;formula	C24H28N4O2S
chebi:111320				1-(2-chloro-4-methylphenyl)-3-[[1-[(3-chlorophenyl)methyl]-4-piperidinyl]methyl]urea		CC1=CC(=C(C=C1)NC(=O)NCC2CCN(CC2)CC3=CC(=CC=C3)Cl)Cl	InChI=1S/C21H25Cl2N3O/c1-15-5-6-20(19(23)11-15)25-21(27)24-13-16-7-9-26(10-8-16)14-17-3-2-4-18(22)12-17/h2-6,11-12,16H,7-10,13-14H2,1H3,(H2,24,25,27)	406.349	HZOLXPYFFFKORT-UHFFFAOYSA-N	C21H25Cl2N3O				lincs	LSM-22776;	;formula	C21H25Cl2N3O
chebi:70330				(+)-volkensiflavone		Talbotaflavone	YOGANETYFUQWIM-PXJZQJOASA-N	(2R,3S)-5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-2,3-dihydro-4H,4'H-[3,8'-bi-1-benzopyran]-4,4'-dione	540.47380	InChI=1S/C30H20O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,27,29,31-36H/t27-,29+/m1/s1	Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(O)c2C(=O)[C@H]1c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1	C30H20O10		chebi:24697		cas	27542-37-6;	;knapsack	C00006432;	;pmid	21028890;	;formula	C30H20O10;	;reaxys	9976073
chebi:119932				N-[4-methyl-5-[2-(4-methylanilino)-4-thiazolyl]-2-thiazolyl]-2-furancarboxamide		C19H16N4O2S2	CC1=CC=C(C=C1)NC2=NC(=CS2)C3=C(N=C(S3)NC(=O)C4=CC=CO4)C	PRPLQLOOOBDCSV-UHFFFAOYSA-N	396.489	InChI=1S/C19H16N4O2S2/c1-11-5-7-13(8-6-11)21-18-22-14(10-26-18)16-12(2)20-19(27-16)23-17(24)15-4-3-9-25-15/h3-10H,1-2H3,(H,21,22)(H,20,23,24)				lincs	LSM-31375;	;formula	C19H16N4O2S2
chebi:104302				1-(3,4-dichlorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H30Cl2N4O4	509.426	InChI=1S/C24H30Cl2N4O4/c1-14-11-27-15(2)13-34-21-8-6-16(9-18(21)23(31)30(3)12-22(14)33-4)28-24(32)29-17-5-7-19(25)20(26)10-17/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15+,22+/m1/s1	LHXFIZLNBSIVPU-GTQRCTGISA-N	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-15667;	;formula	C24H30Cl2N4O4
chebi:67477				lamesticumin D		InChI=1S/C30H46O3/c1-18-9-12-23-27(3,4)25(32)13-15-29(23,7)20(18)10-11-21-19(2)22(31)17-24-28(5,6)26(33)14-16-30(21,24)8/h20,22-24,31H,1,9-17H2,2-8H3/t20-,22+,23-,24-,29+,30+/m0/s1	454.68440	CC1=C(CC[C@H]2C(=C)CC[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2C[C@H]1O	C30H46O3	(4aS,7R,8aR)-7-hydroxy-1,1,4a,6-tetramethyl-5-{2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxodecahydronaphthalen-1-yl]ethyl}-3,4,4a,7,8,8a-hexahydronaphthalen-2(1H)-one	MGVFDWIGIYHFIO-CKQYGLACSA-N		chebi:35681	chebi:36130		reaxys	21534279;	;formula	C30H46O3;	;pmid	21401117
chebi:76188				omega-3-arachidonoyl bioconjugate		(8Z,11Z,14Z,17Z)-eicosatetraenoyl bioconjugate	(8Z,11Z,14Z,17Z)-eicosatetraenoyl-R	(8Z,11Z,14Z,17Z)-icosatetraenoic acid bioconjugate	omega-3-arachidonoyl-R	(8Z,11Z,14Z,17Z)-icosatetraenoyl bioconjugate	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC([*])=O	C20H31OR	omega-3-arachidonoyl bioconjugate	(8Z,11Z,14Z,17Z)-eicosatetraenoic acid bioconjugate				formula	C20H31OR
chebi:81987				Dithiopyr		YUBJPYNSGLJZPQ-UHFFFAOYSA-N	C15H16F5NO2S2	InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3	401.41500	CSC(=O)c1c(nc(c(C(=O)SC)c1CC(C)C)C(F)(F)F)C(F)F		chebi:51277		cas	97886-45-8;	;kegg	C18826;	;formula	C15H16F5NO2S2
chebi:100600				1-[(1S,3S,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea		C31H30F3N3O5	C1CN(CC2=CC=CC=C21)C(=O)C[C@@H]3C[C@H]4[C@@H]([C@@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)NC6=CC=C(C=C6)C(F)(F)F	HHNPVBFCYHNCMG-KLPDMWAPSA-N	InChI=1S/C31H30F3N3O5/c32-31(33,34)20-5-7-21(8-6-20)35-30(40)36-22-9-10-26-24(13-22)25-14-23(41-27(17-38)29(25)42-26)15-28(39)37-12-11-18-3-1-2-4-19(18)16-37/h1-10,13,23,25,27,29,38H,11-12,14-17H2,(H2,35,36,40)/t23-,25+,27-,29-/m0/s1	581.583				lincs	LSM-11974;	;formula	C31H30F3N3O5
chebi:92321				3-(1-methyl-4-piperidinyl)-1H-indol-5-ol		CN1CCC(CC1)C2=CNC3=C2C=C(C=C3)O	WKNFADCGOAHBPG-UHFFFAOYSA-N	230.306	C14H18N2O	InChI=1S/C14H18N2O/c1-16-6-4-10(5-7-16)13-9-15-14-3-2-11(17)8-12(13)14/h2-3,8-10,15,17H,4-7H2,1H3				lincs	LSM-2389;	;formula	C14H18N2O
chebi:112340				1-(4-methylphenyl)-2-(1H-1,2,4-triazol-5-ylthio)ethanone		CC1=CC=C(C=C1)C(=O)CSC2=NC=NN2	C11H11N3OS	MUVSMNVNXKMPGC-UHFFFAOYSA-N	InChI=1S/C11H11N3OS/c1-8-2-4-9(5-3-8)10(15)6-16-11-12-7-13-14-11/h2-5,7H,6H2,1H3,(H,12,13,14)	233.291		chebi:76224		lincs	LSM-23752;	;formula	C11H11N3OS
chebi:32203				tetracenomycin D3 methyl ester		methyl 3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylate	394.33106	InChI=1S/C21H14O8/c1-7-14-8(4-12(23)15(7)21(28)29-2)3-10-17(19(14)26)20(27)16-11(18(10)25)5-9(22)6-13(16)24/h3-6,22-24,26H,1-2H3	Tetracenomycin D3 methylester	RQYUIUSZANHVJK-UHFFFAOYSA-N	C21H14O8	COC(=O)c1c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c2c1C		chebi:51286	chebi:25248	chebi:48147		kegg	C12375;	;formula	C21H14O8
chebi:75290				1-O-octadecyl-2-palmitoyl-sn-glycero-3-phosphocholine		GTFLTTXDLGEBAI-VQJSHJPSSA-N	C42H86NO7P	748.10850	1-octadecyl-2-hexadecanoyl-sn-glycero-3-phosphocholine	(2R)-2-(hexadecanoyloxy)-3-(octadecyloxy)propyl 2-(trimethylammonio)ethyl phosphate	InChI=1S/C42H86NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/t41-/m1/s1	PC(O-18:0/16:0)	CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	1-O-octadecyl-2-palmitoyl-sn-phosphatidylcholine	1-O-octadecyl-2-hexadecanoyl-sn-glycero-3-phosphocholine		chebi:36702		formula	C42H86NO7P;	;lipid_maps_instance	LMGP01020086
chebi:86374				ninhydrin		2,2-Dihydroxyindane-1,3-dione	2,2-dihydroxy-1H-indene-1,3(2H)-dione	178.14150	1,2,3-Indantrione monohydrate	OC1(O)C(=O)c2ccccc2C1=O	InChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13/h1-4,12-13H	C9H6O4	FEMOMIGRRWSMCU-UHFFFAOYSA-N	Triketohydrindene hydrate	1,2,3-Indantrione, 2-hydrate	2,2-Dihydroxy-1,3-indandione		chebi:63734	chebi:67265	chebi:76224	chebi:24789		wikipedia	Ninhydrin;	;formula	C9H6O4;	;cas	485-47-2;	;pmid	26074166	25577078	25766739	25987134	25023609;	;reaxys	1910963;	;metacyc	CPD-9188
chebi:41200		chebi:37893	chebi:41197		bombykol		10E,12Z-hexadecadien-1-ol	C16H30O	CIVIWCVVOFNUST-SCFJQAPRSA-N	InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,17H,2-3,8-16H2,1H3/b5-4-,7-6+	238.40880	(10E,12Z)-hexadeca-10,12-dien-1-ol	Isobombycol	CCC\\C=C/C=C/CCCCCCCCCO	hexadeca-10E,12Z-dien-1-ol	(Z,E)-10,12-Hexadecadien-1-ol		chebi:77396		cas	765-17-3;	;kegg	C16873;	;formula	238.40880	C16H30O;	;lipid_maps_instance	LMFA05000007
chebi:35121		chebi:35120	chebi:1565		(2R,3S)-3-isopropylmalate(2-)		174.15130	CC(C)[C@@H]([C@@H](O)C([O-])=O)C([O-])=O	(2R,3S)-2-hydroxy-3-(propan-2-yl)butanedioate	InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-,5+/m0/s1	(2R,3S)-3-Isopropylmalate	C7H10O5	2-D-threo-Hydroxy-3-carboxy-isocaproate	(2R,3S)-2-hydroxy-3-isopropylsuccinate	RNQHMTFBUSSBJQ-CRCLSJGQSA-L	(2R,3S)-3-isopropylmalate		chebi:15592		kegg	C04411;	;formula	C7H10O5
chebi:31541				Ephedrine hydrochloride		C10H15NO.HCl	Ephedrine hydrochloride	Ephedrine (TN)				cas	50-98-6;	;kegg	D01386;	;formula	C10H15NO.HCl
chebi:107184				acetic acid (4-oxo-3-phenyl-1-benzopyran-7-yl) ester		CC(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3	WFVAMCNYBITPBJ-UHFFFAOYSA-N	InChI=1S/C17H12O4/c1-11(18)21-13-7-8-14-16(9-13)20-10-15(17(14)19)12-5-3-2-4-6-12/h2-10H,1H3	280.275	C17H12O4		chebi:38757		lincs	LSM-18538;	;formula	C17H12O4
chebi:93225				5-[[2-furanylmethyl(methyl)amino]methyl]-8-quinolinol		CN(CC1=C2C=CC=NC2=C(C=C1)O)CC3=CC=CO3	YNZLXDIXGHKZTO-UHFFFAOYSA-N	InChI=1S/C16H16N2O2/c1-18(11-13-4-3-9-20-13)10-12-6-7-15(19)16-14(12)5-2-8-17-16/h2-9,19H,10-11H2,1H3	268.311	C16H16N2O2				lincs	LSM-3561;	;formula	C16H16N2O2
chebi:100359				(3R)-2-[(R)-tert-butylsulfinyl]-N-ethyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		InChI=1S/C28H32FN3O3S/c1-5-30-27(34)23-16-21-17-32(36(35)28(2,3)4)24(12-13-33)25(21)26(31-23)20-10-6-8-18(14-20)19-9-7-11-22(29)15-19/h6-11,14-16,24,33H,5,12-13,17H2,1-4H3,(H,30,34)/t24-,36-/m1/s1	CCNC(=O)C1=NC(=C2[C@H](N(CC2=C1)[S@](=O)C(C)(C)C)CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)F	NQAKFRRPCXCRFS-GPJMPKJXSA-N	509.638	C28H32FN3O3S				lincs	LSM-11734;	;formula	C28H32FN3O3S
chebi:69614				Trichodepsipeptide B		InChI=1S/C35H54N4O9/c1-19(2)15-26-30(41)38-28(21(5)6)32(43)37-25(18-40)34(45)48-29(22(7)8)35(46)47-27(16-20(3)4)31(42)36-24(33(44)39(26)9)17-23-13-11-10-12-14-23/h10-14,19-22,24-29,40H,15-18H2,1-9H3,(H,36,42)(H,37,43)(H,38,41)/t24-,25-,26-,27-,28-,29-/m0/s1	C35H54N4O9	OFQBSWDOEHTKQI-AQRCPPRCSA-N	674.82470	CC(C)C[C@@H]1OC(=O)[C@@H](OC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O)C(C)C)C(C)C		chebi:35213		pmid	21978324;	;formula	C35H54N4O9
chebi:50072				abietadiene		abietadienes	C20H32				patent	JP2010148372;	;pmid	21548620;	;formula	C20H32
chebi:116595				6-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)anilino]-oxomethyl]-1-cyclohex-3-enecarboxylic acid		440.514	C1CC2=CC=CC=C2N(C1)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C4CC=CCC4C(=O)O	InChI=1S/C23H24N2O5S/c26-22(19-8-2-3-9-20(19)23(27)28)24-17-11-13-18(14-12-17)31(29,30)25-15-5-7-16-6-1-4-10-21(16)25/h1-4,6,10-14,19-20H,5,7-9,15H2,(H,24,26)(H,27,28)	C23H24N2O5S	IBGUAUZZMLDYFF-UHFFFAOYSA-N				lincs	LSM-28050;	;formula	C23H24N2O5S
chebi:31549		chebi:252957	chebi:42387		epothilone A		C26H39NO6S	493.658	(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione	HESCAJZNRMSMJG-KKQRBIROSA-N	C1[C@](OC(C[C@@H](C(C([C@@H]([C@H]([C@H](CCC[C@@]2([C@]1(O2)[H])[H])C)O)C)=O)(C)C)O)=O)(/C(=C/C=3N=C(SC3)C)/C)[H]	Epothilone A	(-)-epothilone A	Epo A	InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1	(1S,7S,10R,11S,12S,16R)-7-Hydroxy-11-(S)-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-methyl-2-(2-methyl-thiazol-4-yl)-vinyl]-4,17-dioxa-bicyclo[14.1.0]heptadecane-5,9-dione	EPOTHILONE A	epothilone A		chebi:32955	chebi:60831		pdbechem	EP;	;kegg	C12153;	;formula	C26H39NO6S	493.658;	;lipid_maps_instance	LMPK04000040;	;patent	DE4138042;	;reaxys	7555910;	;pmid	18271516	11133086	16134928	9873670	10831849
chebi:67807				chimarrhinin, (rel)-		C29H28O12	[H][C@]1(OC[C@H](O)[C@H]1OC(=O)c1cc(O)cc(O)c1)[C@]1(CC[C@H](Cc2ccc(O)c(O)c2)C(=O)O1)c1ccc(O)c(O)c1	568.52540	InChI=1S/C29H28O12/c30-18-9-16(10-19(31)12-18)27(37)40-25-24(36)13-39-26(25)29(17-2-4-21(33)23(35)11-17)6-5-15(28(38)41-29)7-14-1-3-20(32)22(34)8-14/h1-4,8-12,15,24-26,30-36H,5-7,13H2/t15-,24+,25-,26-,29+/m1/s1	rel-(2R,3R,4S)-2-[(2S,5R)-5-(3,4-Dihydroxybenzyl)-2-(3,4-dihydroxyphenyl)-6-oxotetrahydro-2H-pyran-2-yl]-4-hydroxytetrahydro-3-furanyl 3,5-dihydroxybenzoate	HBIPDNZXAWNFRY-VEKNWUCMSA-N				pmid	21341711;	;formula	C29H28O12
chebi:81733				desmedipham		C16H16N2O4	InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)	WZJZMXBKUWKXTQ-UHFFFAOYSA-N	3-[(ethoxycarbonyl)amino]phenyl phenylcarbamate	Ethyl 3'-phenylcarbamoyloxycarbanilate	3-Ethoxycarbonylaminophenyl-N-phenylcarbamate	CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1	300.30920		chebi:23003		pesticides	desmedipham;	;kegg	C18417;	;formula	C16H16N2O4;	;cas	13684-56-5;	;pmid	11601459	3412424	21374783;	;reaxys	2395716
chebi:39414				benzilic acid		C14H12O3	2-hydroxy-2,2-diphenylacetic acid	UKXSKSHDVLQNKG-UHFFFAOYSA-N	alpha-hydroxy-2,2-diphenylacetic acid	alpha-phenylmandelic acid	hydroxy(diphenyl)acetic acid	InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)	Benzilsaeure	OC(=O)C(O)(c1ccccc1)c1ccccc1	alpha,alpha-diphenyl-alpha-hydroxyacetic acid	acide diphenylhydroxyacetique	228.24328	diphenylglycolic acid	alpha,alpha-diphenylglycolic acid	alpha-hydroxy-alpha-phenylbenzeneacetic acid		chebi:49302		beilstein	521402;	;cas	76-93-7;	;gmelin	281752;	;formula	C14H12O3
chebi:95691				1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[4-(4-methyl-1-piperazinyl)phenyl]urea		InChI=1S/C28H44N8O4/c1-21-17-35(22(2)19-37)27(38)6-5-11-36-25(16-29-31-36)20-40-26(21)18-33(4)28(39)30-23-7-9-24(10-8-23)34-14-12-32(3)13-15-34/h7-10,16,21-22,26,37H,5-6,11-15,17-20H2,1-4H3,(H,30,39)/t21-,22-,26-/m1/s1	LMWGPKORGYIWNW-XLGIIRLISA-N	C28H44N8O4	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCN(CC4)C)[C@H](C)CO	556.701		chebi:24995		lincs	LSM-7070;	;formula	C28H44N8O4
chebi:83276				(2E,6E)-farnesoate		C15H23O2	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C([O-])=O	InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/p-1/b13-9+,14-11+	235.34250	(2E,6E)-farnesoate	(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate	WJHFZYAELPOJIV-IJFRVEDASA-M		chebi:76567	chebi:67013		metacyc	CPD-12585;	;formula	C15H23O2
chebi:9916				Uvaricin		Uvaricin	InChI=1S/C39H68O7/c1-4-5-6-7-8-15-18-21-24-35(44-31(3)40)36-27-28-38(46-36)37-26-25-34(45-37)33(41)23-20-17-14-12-10-9-11-13-16-19-22-32-29-30(2)43-39(32)42/h29-30,33-38,41H,4-28H2,1-3H3/t30-,33+,34+,35-,36+,37+,38+/m0/s1	JQOYPOSGHDJFLI-AVNCTIOFSA-N	C39H68O7	CCCCCCCCCC[C@H](OC(C)=O)[C@H]1CC[C@@H](O1)C1CC[C@@H](O1)[C@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O	648.955				cas	82064-83-3;	;kegg	C08572;	;knapsack	C00001330;	;formula	C39H68O7
chebi:53325				nitrocellulose		Pyroxyline	Pyroxylin	Cellulose nitrate	Collodion	gun cotton	Cellulose tetranitrate	Pyroxylinum	Piroxilina	Nitrocellulose		chebi:28793		cas	9004-70-0;	;beilstein	8474559;	;wikipedia	Nitrocellulose
chebi:109370				1-cyclopentyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide		C21H29N3O2	InChI=1S/C21H29N3O2/c25-20-13-18(15-24(20)19-7-3-4-8-19)21(26)22-10-12-23-11-9-16-5-1-2-6-17(16)14-23/h1-2,5-6,18-19H,3-4,7-15H2,(H,22,26)	C1CCC(C1)N2CC(CC2=O)C(=O)NCCN3CCC4=CC=CC=C4C3	355.475	PONUMWZQSDCKKP-UHFFFAOYSA-N				lincs	LSM-20768;	;formula	C21H29N3O2
chebi:86886				lignin cw compound-73		AATWXJWGOIWOPY-UHFFFAOYSA-N	C21H26O4	CCCC1=CC=2C(C)C(C=3C=CC(=C(C3)OC)OC)OC2C(=C1)OC	InChI=1S/C21H26O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h8-13,20H,6-7H2,1-5H3	342.183109312				formula	C21H26O4
chebi:223404				3'-hydroxy-4'-methoxydiclofenac		C15H13Cl2NO4	InChI=1S/C15H13Cl2NO4/c1-22-11-7-9(16)14(13(17)15(11)21)18-10-5-3-2-4-8(10)6-12(19)20/h2-5,7,18,21H,6H2,1H3,(H,19,20)	342.17400	{2-[(2,6-dichloro-3-hydroxy-4-methoxyphenyl)amino]phenyl}acetic acid	YALZBLAHGKGDMB-UHFFFAOYSA-N	COc1cc(Cl)c(Nc2ccccc2CC(O)=O)c(Cl)c1O		chebi:35618	chebi:23697	chebi:25384		cas	106610-60-0;	;reaxys	4205558;	;formula	C15H13Cl2NO4;	;pmid	2118185	15265128	10709153
chebi:94391				(3R,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol		478.578	C29H34O6	CCOC1[C@@H]([C@H]([C@@H](O1)[C@@H](COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O	ULLNJSBQMBKOJH-XSXASNHFSA-N	InChI=1S/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3/t25-,26-,27+,28-,29?/m1/s1				lincs	LSM-5070;	;formula	C29H34O6
chebi:7683				O-ethyl O-(5-methyl-4-nitrophenyl) N-(1-methylpropyl)phosphoramidothioate		CCOP(=S)(NC(C)CC)Oc1ccc(c(C)c1)[N+]([O-])=O	QTPNBILFQRXLNR-UHFFFAOYSA-N	InChI=1S/C13H21N2O4PS/c1-5-11(4)14-20(21,18-6-2)19-12-7-8-13(15(16)17)10(3)9-12/h7-9,11H,5-6H2,1-4H3,(H,14,21)	O-Ethyl-O-(5-methyl-4-nitrophenyl)(1-methylpropyl)phosphoramidothioate	C13H21N2O4PS	332.357				kegg	C11023;	;formula	C13H21N2O4PS
chebi:120932				1-[2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]thio]-1-oxoethyl]-2-pyrrolidinone		364.445	COC1=CC=CC=C1NC2=NN=C(S2)SCC(=O)N3CCCC3=O	InChI=1S/C15H16N4O3S2/c1-22-11-6-3-2-5-10(11)16-14-17-18-15(24-14)23-9-13(21)19-8-4-7-12(19)20/h2-3,5-6H,4,7-9H2,1H3,(H,16,17)	C15H16N4O3S2	VDABWSVDGLDYMB-UHFFFAOYSA-N		chebi:51683		lincs	LSM-32375;	;formula	C15H16N4O3S2
chebi:63854				beta-L-IdopA2S-(1->3)-beta-D-GalpNAc4S-(1->4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc4S		IdoA(S)-GalNAc(S)-GlcA-GalNAc(S)	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O[C@H]3O[C@H]([C@@H](O)[C@H](O)[C@H]3OS(O)(=O)=O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O	2-O-sulfo-beta-L-idopyranuronosyl-(1->3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-4-O-sulfo-D-galactopyranose	beta-L-IdoA2S-(1->3)-beta-D-GalNAc4S-(1->4)-beta-D-GlcA-(1->3)-beta-D-GalNAc4S	(2-O-sulfo-beta-L-idopyranosyluronic acid)-(1->3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-2-acetamido-2-deoxy-4-O-sulfo-D-galactopyranose	C28H44N2O32S3	1016.83800	HLJZBVARSDTPRH-YJKLHAKQSA-N	InChI=1S/C28H44N2O32S3/c1-5(33)29-9-17(15(60-63(44,45)46)7(3-31)53-25(9)43)55-27-14(38)13(37)19(22(59-27)24(41)42)57-26-10(30-6(2)34)18(16(8(4-32)54-26)61-64(47,48)49)56-28-21(62-65(50,51)52)12(36)11(35)20(58-28)23(39)40/h7-22,25-28,31-32,35-38,43H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,39,40)(H,41,42)(H,44,45,46)(H,47,48,49)(H,50,51,52)/t7-,8-,9-,10-,11+,12+,13-,14-,15+,16+,17-,18-,19+,20-,21-,22+,25?,26+,27-,28+/m1/s1				kegg	G13041;	;formula	C28H44N2O32S3
chebi:8907				rubixanthin		Natural yellow 27	C40H56O	(all-E,3R)-rubixanthin	ABTRFGSPYXCGMR-AXXBKCDFSA-N	E 161d	InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1	Rubixanthin	CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C	(3R)-beta,psi-caroten-3-ol	552.87204	E161d				wikipedia	Rubixanthin;	;cas	3763-55-1;	;kegg	C08611;	;hmdb	HMDB35836;	;formula	C40H56O;	;lipid_maps_instance	LMPR01070281;	;beilstein	2342671;	;reaxys	2342671;	;knapsack	C00003785;	;pmid	10563863	4762756
chebi:53354				poly(p-dioxanone) macromolecule		PPDO	PPDX	Poly(oxy(1-oxo-1,2-ethanediyl)oxy-1,2-ethanediyl)	Poly(oxycarbonylmethyleneoxyethylene)	Polydioxanone	(C4H6O3)n	poly(1,4-dioxane-2-one)	poly(p-dioxanone)		chebi:53223		beilstein	9755168	9475032	9475023;	;cas	31621-87-1;	;kegg	D05552;	;formula	(C4H6O3)n
chebi:78512				1-decanoyl-sn-glycero-3-phosphate		InChI=1S/C13H27O7P/c1-2-3-4-5-6-7-8-9-13(15)19-10-12(14)11-20-21(16,17)18/h12,14H,2-11H2,1H3,(H2,16,17,18)/t12-/m1/s1	C(CCCCCC)CCC(=O)OC[C@H](COP(O)(=O)O)O	C13H27O7P	(2R)-2-hydroxy-3-(phosphonooxy)propyl decanoate	1-capryl-sn-glycero-3-phosphate	326.324	CMQAWGIRCVKCMC-GFCCVEGCSA-N		chebi:87658	chebi:16975		formula	C13H27O7P
chebi:98077				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(pyridine-3-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		501.575	WTHWQCPYZWPYSX-JVYGEBFASA-N	C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)C3=CN=CC=C3)O)O[C@H]1CC(=O)NC4=CC=C(C=C4)C5=CC=CC=C5	C29H31N3O5	InChI=1S/C29H31N3O5/c33-24-17-32(29(35)22-7-4-14-30-16-22)26-13-12-25(37-27(26)19-36-18-24)15-28(34)31-23-10-8-21(9-11-23)20-5-2-1-3-6-20/h1-11,14,16,24-27,33H,12-13,15,17-19H2,(H,31,34)/t24-,25-,26+,27-/m1/s1				lincs	LSM-9456;	;formula	C29H31N3O5
chebi:68117				JBIR-96		641.69000	IGQWJTOITVEYBJ-GMYCQRIPSA-N	C27H39N5O11S	[H][C@@]1(NC(=O)[C@@H](NC(=O)[C@@H](CS(O)(=O)=O)NC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)[C@@H](C)OC(=O)CCNC1=O)[C@H](C)O	InChI=1S/C27H39N5O11S/c1-14(2)21(30-19(34)12-17-8-6-5-7-9-17)26(38)29-18(13-44(40,41)42)24(36)32-23-16(4)43-20(35)10-11-28-25(37)22(15(3)33)31-27(23)39/h5-9,14-16,18,21-23,33H,10-13H2,1-4H3,(H,28,37)(H,29,38)(H,30,34)(H,31,39)(H,32,36)(H,40,41,42)/t15-,16+,18+,21-,22+,23-/m0/s1		chebi:16670		pmid	21491925;	;formula	C27H39N5O11S
chebi:77390				2,3-dilauroyl-sn-glycerol		InChI=1S/C27H52O5/c1-3-5-7-9-11-13-15-17-19-21-26(29)31-24-25(23-28)32-27(30)22-20-18-16-14-12-10-8-6-4-2/h25,28H,3-24H2,1-2H3/t25-/m1/s1	CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCC	2,3-didodecanoyl-sn-glycerol	456.69880	2,3-dilaurin	DG 0:0/12:0/12:0	OQQOAWVKVDAJOI-RUZDIDTESA-N	C27H52O5	(2R)-3-hydroxypropane-1,2-diyl didodecanoate		chebi:75524	chebi:87659		reaxys	4532351;	;formula	C27H52O5
chebi:95154				LSM-6427		C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)OC16CCC(CN6)C	413.637	InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16?,17-,19-,20+,21-,22-,23-,24-,25-,26-,27?/m0/s1	KWVISVAMQJWJSZ-HCNCMGDQSA-N	C27H43NO2				lincs	LSM-6427;	;formula	C27H43NO2
chebi:107176				2-[4-(2-hydroxyphenyl)-1-piperazinyl]-N-(5-methyl-3-isoxazolyl)acetamide		InChI=1S/C16H20N4O3/c1-12-10-15(18-23-12)17-16(22)11-19-6-8-20(9-7-19)13-4-2-3-5-14(13)21/h2-5,10,21H,6-9,11H2,1H3,(H,17,18,22)	FUSFHSUJSQCXOU-UHFFFAOYSA-N	CC1=CC(=NO1)NC(=O)CN2CCN(CC2)C3=CC=CC=C3O	316.356	C16H20N4O3				lincs	LSM-18530;	;formula	C16H20N4O3
chebi:5357				Ginkgolide C		BN 52022	Ginkgolide C	C[C@@H]1C(=O)O[C@H]2C(O)C34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)C(O)C43[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O	440.399	AMOGMTLMADGEOQ-AEXCBEIUSA-N	InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17?,18?,19-,20-/m1/s1	C20H24O11		chebi:49193		cas	15291-76-6;	;kegg	C07603;	;formula	C20H24O11
chebi:98778				N-[(2S,3S,6S)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		C21H29ClN2O5	FKDHCSBIQDWEMT-YTQUADARSA-N	C1C[C@@H]([C@H](O[C@@H]1CC(=O)NCC2=CC=CC=C2Cl)CO)NC(=O)C3CCOCC3	424.919	InChI=1S/C21H29ClN2O5/c22-17-4-2-1-3-15(17)12-23-20(26)11-16-5-6-18(19(13-25)29-16)24-21(27)14-7-9-28-10-8-14/h1-4,14,16,18-19,25H,5-13H2,(H,23,26)(H,24,27)/t16-,18-,19+/m0/s1				lincs	LSM-10157;	;formula	C21H29ClN2O5
chebi:95027				8-(2-methylphenoxy)-2-(4-morpholinyl)-1H-quinolin-4-one		C20H20N2O3	InChI=1S/C20H20N2O3/c1-14-5-2-3-7-17(14)25-18-8-4-6-15-16(23)13-19(21-20(15)18)22-9-11-24-12-10-22/h2-8,13H,9-12H2,1H3,(H,21,23)	FWYYZGLCNUZWPF-UHFFFAOYSA-N	CC1=CC=CC=C1OC2=CC=CC3=C2NC(=CC3=O)N4CCOCC4	336.385				lincs	LSM-6262;	;formula	C20H20N2O3
chebi:1110				2-hexaprenylphenol		2-all-trans-hexaprenylphenol	SWYAYSXDWCPYPJ-DUBIXASGSA-N	2-Hexaprenylphenol	InChI=1S/C36H54O/c1-29(2)15-10-16-30(3)17-11-18-31(4)19-12-20-32(5)21-13-22-33(6)23-14-24-34(7)27-28-35-25-8-9-26-36(35)37/h8-9,15,17,19,21,23,25-27,37H,10-14,16,18,20,22,24,28H2,1-7H3/b30-17+,31-19+,32-21+,33-23+,34-27+	502.81336	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1ccccc1O	C36H54O	2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]phenol				kegg	C05800;	;formula	C36H54O
chebi:59883				beta-D-fructuronate		C6H9O7	InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6-/m1/s1	193.13150	alpha-D-lyxo-hex-5-ulofuranosonate	beta-D-fructofuranuronate	OC[C@@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O	PTCIWUZVDIQTOW-SHPLCBCASA-M		chebi:59863		beilstein	5270988;	;formula	C6H9O7
chebi:71531				gypsogenic acid		gypsogeninic acid	(3beta)-3-hydroxyolean-12-ene-23,28-dioic acid	PAIBKVQNJKUVCE-JUENUIDLSA-N	InChI=1S/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1	C30H46O5	[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]3([H])CC[C@@]12C)C(O)=O	486.68320	acanjapogenin G		chebi:24669		pmid	17827765	18069238;	;formula	C30H46O5;	;reaxys	3228938
chebi:4126				D-fructofuranuronic acid		OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6?/m1/s1	194.13940	C6H10O7	PTCIWUZVDIQTOW-XDJBDKDSSA-N	D-Fructuronate	D-lyxo-hex-5-ulofuranosonic acid	D-Fructuronic acid		chebi:20937		kegg	C00905;	;formula	C6H10O7
chebi:61761				D-mannosyl di-trans,poly-cis-undecaprenyl phosphate(1-)		InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60+,61?/m1/s1	(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl D-mannopyranosyl phosphate	1008.41510	D-mannosyl di-trans,octa-cis-undecaprenyl phosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	IGWCSVFNNDSUBK-WFOXJJRZSA-M	C61H100O9P				metacyc	D-MANNOSYL-1-PHOSPHOUNDECAPRENOL;	;formula	C61H100O9P
chebi:130348				1-[(2R,3R)-1-acetyl-2-(hydroxymethyl)-3-[4-(4-methylphenyl)phenyl]-1,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyethanone		JWPCYRSBUYJDNF-JTHBVZDNSA-N	CC1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@@H](N(C34CN(C4)C(=O)COC)C(=O)C)CO	408.491	C24H28N2O4	InChI=1S/C24H28N2O4/c1-16-4-6-18(7-5-16)19-8-10-20(11-9-19)23-21(12-27)26(17(2)28)24(23)14-25(15-24)22(29)13-30-3/h4-11,21,23,27H,12-15H2,1-3H3/t21-,23+/m0/s1				lincs	LSM-41897;	;formula	C24H28N2O4
chebi:121126				7-(1-azepanyl)-2-oxoheptanal oxime		InChI=1S/C13H24N2O2/c16-13(12-14-17)8-4-3-7-11-15-9-5-1-2-6-10-15/h12,17H,1-11H2	240.342	C1CCCN(CC1)CCCCCC(=O)C=NO	C13H24N2O2	DLDCIMJAXZRTIB-UHFFFAOYSA-N				lincs	LSM-32569;	;formula	C13H24N2O2
chebi:124391				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		C28H38N4O5	InChI=1S/C28H38N4O5/c1-19-15-32(20(2)18-33)28(35)23-5-4-6-24(30-27(34)22-9-13-36-14-10-22)26(23)37-25(19)17-31(3)16-21-7-11-29-12-8-21/h4-8,11-12,19-20,22,25,33H,9-10,13-18H2,1-3H3,(H,30,34)/t19-,20+,25-/m0/s1	510.626	WRJNAKNVXDMTDS-DFIYOIEZSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO				lincs	LSM-35833;	;formula	C28H38N4O5
chebi:131371				iron(3+) phosphate		ferric phosphate	FeO4P	InChI=1S/Fe.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+3;/p-3	FePO4	WBJZTOZJJYAKHQ-UHFFFAOYSA-K	[Fe+3].[O-]P([O-])(=O)[O-]	iron(III) phosphate	iron(3+) phosphate	Iron phosphate	Ferric orthophosphate	150.817	Iron orthophosphate				cas	10045-86-0;	;wikipedia	Iron(III)_phosphate;	;reaxys	11343340;	;formula	FeO4P;	;pmid	25582353
chebi:91965				4-[2-(3,4-dichlorophenyl)-1-oxoethyl]-3-(1-pyrrolidinylmethyl)-1-piperazinecarboxylic acid methyl ester		COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl	InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3	C19H25Cl2N3O3	HJUAKZYKCANOOZ-UHFFFAOYSA-N	414.327		chebi:22160		lincs	LSM-1919;	;formula	C19H25Cl2N3O3
chebi:124938				2-propyl-2-pentenoic acid		142.196	CCCC(=CCC)C(=O)O	ZKNJEOBYOLUGKJ-UHFFFAOYSA-N	InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)	C8H14O2		chebi:62499		lincs	LSM-36397;	;formula	C8H14O2
chebi:132376				wilforic acid		454.642	NBMIXMLIGPLJPK-KHYSSQCESA-N	[C@@]12(CCC3=C(C=C(C(=C3C)O)O)[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C)[H]	(2R,4aS,6aR,6bR,12bR,14aS,14bR)-10,11-dihydroxy-2,4a,6a,9,12b,14a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,12b,13,14,14a,14b-hexadecahydropicene-2-carboxylic acid	InChI=1S/C29H42O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h15,21-22,30-31H,7-14,16H2,1-6H3,(H,32,33)/t21-,22+,25+,26+,27-,28+,29-/m0/s1	wilforic acid A	C29H42O4		chebi:35868		pmid	17250858	26331410;	;formula	C29H42O4;	;reaxys	7779838
chebi:38167		chebi:68791		physcion		parietin	Parienin	Emodin monomethyl ether	InChI=1S/C16H14O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,10,14,17-18H,1-2H3	286.27940	C16H14O5	1,8-dihydroxy-3-methyl-6-methoxyanthraquinone	1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione	KZXBZVDIQWOGQH-UHFFFAOYSA-N	1,8-Dihydroxy-3-methoxy-6-methylanthraquinone	COC1=CC2C(C(O)=C1)C(=O)c1c(O)cc(C)cc1C2=O	Rheochrysidin	Physcione	1,8-dihydroxy-3-methoxy-6-methyl-9,10-anthracenedione	1,8-dihydroxy-3-methoxy-6-methyl-4a,9a-dihydroanthracene-9,10-dione		chebi:37484		beilstein	1915778;	;kegg	C17045;	;formula	286.27940	C16H14O5;	;cas	521-61-9;	;pmid	19402184	19463000	21725807	16272711	21840387	21106380	17091434	20532365	17978527	20392467	19505563	20024894	21253951	17125234	17917292	17978503	21273951	20205209	23993502	17949858	21117944	18612943	18556196	21765390;	;reaxys	1915778
chebi:80780				Gambieric acid D		1199.50470	InChI=1S/C66H102O19/c1-34(20-36(3)32-75-57(72)23-35(2)22-55(68)69)21-46-38(5)25-52-63(9,84-46)31-49-60(81-52)61(73)66(12)54(79-49)30-48-59(85-66)37(4)14-13-15-44-43(77-48)16-17-50-64(10,82-44)33-65(11)53(80-50)29-47-45(83-65)18-19-62(8,74)51(78-47)28-41(67)27-42-24-39(6)58(76-42)40(7)26-56(70)71/h13-14,20,35-37,39-54,58-61,67,73-74H,5,15-19,21-33H2,1-4,6-12H3,(H,68,69)(H,70,71)/b14-13-,34-20+/t35-,36+,37+,39+,40-,41+,42-,43+,44-,45+,46-,47-,48-,49-,50-,51+,52-,53+,54+,58-,59+,60-,61+,62-,63+,64+,65-,66+/m0/s1	C[C@@H](CC(O)=O)CC(=O)OC[C@H](C)\\C=C(/C)C[C@@H]1O[C@]2(C)C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6CC[C@@H]7O[C@@H]8C[C@@H]9O[C@H](C[C@H](O)C[C@@H]%10C[C@@H](C)[C@H](O%10)[C@@H](C)CC(O)=O)[C@@](C)(O)CC[C@H]9O[C@@]8(C)C[C@@]7(C)O[C@H]6C\\C=C/[C@@H](C)[C@H]5O[C@@]4(C)[C@H](O)[C@H]3O[C@H]2CC1=C	FJLHAPWPXWDEEV-UWTITCBOSA-N	C66H102O19				kegg	C16888;	;formula	C66H102O19
chebi:119579				2-(dimethylamino)-N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		NALQGZGZTMNLHT-NJNPRVFISA-N	C24H34N4O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO	InChI=1S/C24H34N4O5S/c1-17-13-28(18(2)16-29)34(31,32)23-7-6-20(19-8-10-25-11-9-19)12-21(23)33-22(17)14-27(5)24(30)15-26(3)4/h6-12,17-18,22,29H,13-16H2,1-5H3/t17-,18+,22+/m0/s1	490.618				lincs	LSM-31025;	;formula	C24H34N4O5S
chebi:71467				(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoylethanolamine		345.51880	OVKKNJPJQKTXIT-JLNKQSITSA-N	N-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)ethanolamine	C22H35NO2	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCCO	(5Z,8Z,11Z,14Z17Z)-N-(2-hydroxyethyl)icosa-5,8,11,14,17-pentaenamide	eicosapentaenoyl ethanolamide	(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl) ethanolamine	all-cis-icosa-5,8,11,14,17-pentaenoyl ethanolamide	InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h3-4,6-7,9-10,12-13,15-16,24H,2,5,8,11,14,17-21H2,1H3,(H,23,25)/b4-3-,7-6-,10-9-,13-12-,16-15-	Anandamide (20:5, n-3)	icosapentaenoyl ethanolamide	N-cis-5,8, 11,14,17-eicosapentaenoylethanolamine	EPEA	all-cis-eicosa-5,8,11,14,17-pentaenoyl ethanolamide	(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl ethanolamide		chebi:85281	chebi:15897		lipid_maps_instance	LMFA08040008;	;hmdb	HMDB13649;	;pmid	20660502	20601112	21562563	23168911;	;formula	C22H35NO2;	;reaxys	7649107
chebi:28353		chebi:75313	chebi:20407	chebi:1863		4-hydroxycinnamaldehyde		148.15860	InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+	trans-4-hydroxycinnamaldehyde	trans-p-Hydroxycinnamaldehyde	(2E)-3-(4-hydroxyphenyl)prop-2-enal	(E)-4-coumaraldehyde	(2E)-3-(4-hydroxyphenyl)acrylaldehyde	CJXMVKYNVIGQBS-OWOJBTEDSA-N	p-Coumaraldehyde	C9H8O2	Oc1ccc(cc1)\\C=C\\C=O	4-Hydroxycinnamyl aldehyde	p-hydroxycinnamaldehyde		chebi:23245		kegg	C05608;	;hmdb	HMDB40986;	;formula	C9H8O2	148.15860;	;cas	2538-87-6;	;metacyc	COUMARALDEHYDE;	;reaxys	2242678;	;pmid	15930771	21627350
chebi:52478				phenyl acetimidate		CC(=N)Oc1ccccc1	InChI=1S/C8H9NO/c1-7(9)10-8-5-3-2-4-6-8/h2-6,9H,1H3	acetimidic acid phenyl ether	135.16320	GQAOAEZHNFTLFF-UHFFFAOYSA-N	C8H9NO	phenyl ethanimidoate		chebi:36816		beilstein	3234652;	;formula	C8H9NO
chebi:93714				6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2,5-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine		C23H24N4O4S	InChI=1S/C23H24N4O4S/c1-28-16-7-9-19(29-2)17(11-16)22-24-25-23-27(22)26-18(13-32-23)15-6-8-20(30-3)21(10-15)31-12-14-4-5-14/h6-11,14H,4-5,12-13H2,1-3H3	LVNBHNLIFRJJLL-UHFFFAOYSA-N	COC1=CC(=C(C=C1)OC)C2=NN=C3N2N=C(CS3)C4=CC(=C(C=C4)OC)OCC5CC5	452.528				lincs	LSM-4205;	;formula	C23H24N4O4S
chebi:118729				1-(2-fluorophenyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propyl-1-triazolyl)ethyl]-3-oxanyl]urea		CCCC1=CN(N=N1)CC[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3F	C20H28FN5O3	405.467	InChI=1S/C20H28FN5O3/c1-2-5-14-12-26(25-24-14)11-10-15-8-9-18(19(13-27)29-15)23-20(28)22-17-7-4-3-6-16(17)21/h3-4,6-7,12,15,18-19,27H,2,5,8-11,13H2,1H3,(H2,22,23,28)/t15-,18+,19-/m0/s1	JUDGCNLDIJTAJU-IPELMVKDSA-N				lincs	LSM-30178;	;formula	C20H28FN5O3
chebi:122041				2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N'-[(2-oxo-1-naphthalenylidene)methyl]acetohydrazide		C16H13N5O4	ODJIWIKOKUGVIX-UHFFFAOYSA-N	339.306	C1=CC=C2C(=C1)C=CC(=O)C2=CNNC(=O)CC3=NNC(=O)NC3=O	InChI=1S/C16H13N5O4/c22-13-6-5-9-3-1-2-4-10(9)11(13)8-17-20-14(23)7-12-15(24)18-16(25)21-19-12/h1-6,8,17H,7H2,(H,20,23)(H2,18,21,24,25)				lincs	LSM-33484;	;formula	C16H13N5O4
chebi:95369				(2R,3R,4S)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		InChI=1S/C16H19N3O/c1-19(2)9-3-4-12-5-7-13(8-6-12)16-14(10-17)18-15(16)11-20/h5-8,14-16,18,20H,9,11H2,1-2H3/t14-,15+,16+/m0/s1	CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H](N[C@H]2C#N)CO	269.342	FYJCWMHGNJCWQV-ARFHVFGLSA-N	C16H19N3O				lincs	LSM-6748;	;formula	C16H19N3O
chebi:91894				2,2-dimethylbutanoic acid [8-[2-(4-hydroxy-6-oxo-2-oxanyl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester		RYMZZMVNJRMUDD-UHFFFAOYSA-N	CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C	C25H38O5	418.567	InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3		chebi:18946		lincs	LSM-1830;	;formula	C25H38O5
chebi:85990				panobinostat		C21H23N3O2	panobinostat	LBH 589	Cc1[nH]c2ccccc2c1CCNCc1ccc(\\C=C\\C(=O)NO)cc1	FPOHNWQLNRZRFC-ZHACJKMWSA-N	LBH589	(2E)-N-hydroxy-3-[4-({[2-(2-methyl-1H-indol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enamide	InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+	349.42620		chebi:24650	chebi:23247		wikipedia	Panobinostat;	;kegg	D10319;	;formula	C21H23N3O2;	;cas	404950-80-7;	;pmid	25939707	26030093	25377157	25608569	25904215	25458954	25944617	25710456	25410127	25837990	25870990	25305451	25612941	25628765	26051506	25802326	26000292	25572329;	;reaxys	12257756
chebi:96665				3-(2-fluorophenyl)-1-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		InChI=1S/C27H34FN3O5S/c1-5-6-7-10-21-13-14-26-24(15-21)36-25(19(2)16-31(20(3)18-32)37(26,34)35)17-30(4)27(33)29-23-12-9-8-11-22(23)28/h8-9,11-15,19-20,25,32H,5-6,16-18H2,1-4H3,(H,29,33)/t19-,20-,25-/m1/s1	ZRJLNIRQYSTGIF-UMEGOILYSA-N	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)NC3=CC=CC=C3F)C)[C@H](C)CO	C27H34FN3O5S	531.641				lincs	LSM-8044;	;formula	C27H34FN3O5S
chebi:118332				N-cyclohexyl-2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		395.494	C20H33N3O5	InChI=1S/C20H33N3O5/c24-14-18-17(22-20(26)13-23-8-10-27-11-9-23)7-6-16(28-18)12-19(25)21-15-4-2-1-3-5-15/h6-7,15-18,24H,1-5,8-14H2,(H,21,25)(H,22,26)/t16-,17+,18-/m0/s1	C1CCC(CC1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3	DQIDKWUHVOLFRC-KSZLIROESA-N		chebi:22475		lincs	LSM-29781;	;formula	C20H33N3O5
chebi:74296				(11E)-octadecenoyl-CoA(4-)		HEJOXXLSCAQQGQ-CNUSVTAZSA-J	1027.94800	CCCCCC\\C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11E)-octadec-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b10-9+/t28-,32-,33-,34+,38-/m1/s1	trans-vaccenoyl-CoA(4-)	(11E)-octadecenoyl-CoA	C39H64N7O17P3S	trans-vaccenoyl-coenzyme A(4-)	(11E)-octadecenoyl-coenzyme A(4-)		chebi:84949	chebi:77331		formula	C39H64N7O17P3S
chebi:95797				N-[[(4S,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide		519.699	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)C(=O)C3CCCCC3)[C@@H](C)CO	UDLZIJJYMLYVSF-WATLYSKOSA-N	C27H41N3O5S	InChI=1S/C27H41N3O5S/c1-20-17-30(21(2)19-31)36(33,34)26-14-13-22(10-9-15-28(3)4)16-24(26)35-25(20)18-29(5)27(32)23-11-7-6-8-12-23/h13-14,16,20-21,23,25,31H,6-8,11-12,15,17-19H2,1-5H3/t20-,21-,25-/m0/s1		chebi:35618		lincs	LSM-7176;	;formula	C27H41N3O5S
chebi:204				(3R)-6-Hydroxy-3-isopropenyl-heptanoate		186.249	InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/t8?,9-/m1/s1	NQYDFAGFKCSWGI-YGPZHTELSA-N	C10H17O3	(3R)-6-Hydroxy-3-isopropenyl-heptanoate	CC(O)CC[C@H](CC(O)=O)C(C)=C				kegg	C11404;	;formula	C10H17O3
chebi:133085				2-hydroxy-3-methylpentanoate		isoleucate	C6H11O3	131.150	InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1	alpha-hydroxy-beta-methylpentanoate	RILPIWOPNGRASR-UHFFFAOYSA-M	2-hydroxy-3-methylpentanoate	OC(C(CC)C)C([O-])=O	alpha-hydroxy-beta-methylvalerate	2-hydroxy-3-methylvalerate		chebi:58955	chebi:76176	chebi:26666		formula	C6H11O3
chebi:129520				1-[(1R,2aR,8bR)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone		JXUIDYBNAPLZHZ-SFYKDHMMSA-N	C1CC1CC(=O)N2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@@H]2CO)C(=O)C5=CC6=C(C=C5)OCO6	C24H24N2O5	420.459	InChI=1S/C24H24N2O5/c27-12-19-23-16-3-1-2-4-17(16)25(11-18(23)26(19)22(28)9-14-5-6-14)24(29)15-7-8-20-21(10-15)31-13-30-20/h1-4,7-8,10,14,18-19,23,27H,5-6,9,11-13H2/t18-,19-,23+/m0/s1				lincs	LSM-41071;	;formula	C24H24N2O5
chebi:70556				(+)-(5S,6S,7R,10R)-6,7,12-trihydroxyabieta-8,11,13-trien-20-oic acid 6,20-lactone		(6beta,7beta)-7,12-dihydroxy-6,20-epoxyabieta-8,11,13-trien-20-one	InChI=1S/C20H26O4/c1-10(2)11-8-12-13(9-14(11)21)20-7-5-6-19(3,4)17(20)16(15(12)22)24-18(20)23/h8-10,15-17,21-22H,5-7H2,1-4H3/t15-,16-,17+,20+/m1/s1	CC(C)c1cc2[C@@H](O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)c2cc1O	330.41800	C20H26O4	WTPQRFSKUFBXKY-WWNBULGVSA-N		chebi:49193		reaxys	21097468;	;formula	C20H26O4;	;pmid	20961093
chebi:32876		chebi:9458	chebi:26879		tertiary amine		tertiaeres Amin	tertiary amines	[*]N([*])[*]	14.00670	Tertiary amine	R3N	NR3				kegg	C02196;	;formula	NR3
chebi:107546				N,N-dimethyl-4-[[4-(5-methyl-1-benzotriazolyl)-1-piperidinyl]sulfonyl]benzamide		C21H25N5O3S	CJJHMSWSJNGSFN-UHFFFAOYSA-N	427.522	InChI=1S/C21H25N5O3S/c1-15-4-9-20-19(14-15)22-23-26(20)17-10-12-25(13-11-17)30(28,29)18-7-5-16(6-8-18)21(27)24(2)3/h4-9,14,17H,10-13H2,1-3H3	CC1=CC2=C(C=C1)N(N=N2)C3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C(=O)N(C)C		chebi:35358		lincs	LSM-18902;	;formula	C21H25N5O3S
chebi:86572				5-O-4-diacetovanillone		C18H18O6	GKHZDCUSCXQQMM-UHFFFAOYSA-N	330.110338296	InChI=1S/C18H18O6/c1-10(19)12-5-6-14(15(7-12)22-3)24-17-9-13(11(2)20)8-16(23-4)18(17)21/h5-9,21H,1-4H3	C=1(C=C(C(=C(C1)OC)O)OC=2C=CC(=CC2OC)C(C)=O)C(C)=O		chebi:35618		formula	C18H18O6
chebi:120987				1-[4-[4-[[6-bromo-2-(3-pyridinyl)-4-quinolinyl]-oxomethyl]-1-piperazinyl]phenyl]ethanone		CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC(=NC4=C3C=C(C=C4)Br)C5=CN=CC=C5	C27H23BrN4O2	InChI=1S/C27H23BrN4O2/c1-18(33)19-4-7-22(8-5-19)31-11-13-32(14-12-31)27(34)24-16-26(20-3-2-10-29-17-20)30-25-9-6-21(28)15-23(24)25/h2-10,15-17H,11-14H2,1H3	FQQYAYZCVFCEAZ-UHFFFAOYSA-N	515.402		chebi:76224		lincs	LSM-32430;	;formula	C27H23BrN4O2
chebi:76855				3-(5-oxoisoxazolin-2-yl)-L-alanine zwitterion		[NH3+][C@@H](Cn1ccc(=O)o1)C([O-])=O	172.13870	BIA	C6H8N2O4	(2S)-2-azaniumyl-3-(5-oxo-1,2-oxazol-2(5H)-yl)propanoate	InChI=1S/C6H8N2O4/c7-4(6(10)11)3-8-2-1-5(9)12-8/h1-2,4H,3,7H2,(H,10,11)/t4-/m0/s1	3-(5-oxoisoxazolin-2-yl)-L-alanine	BDHFFHBFJUZSBF-BYPYZUCNSA-N	beta-(isoxazolin-5-on-2-yl)-L-alanine				pmid	8889043;	;formula	C6H8N2O4
chebi:87056				5alpha-cholest-8-en-3-one		(5alpha)-cholest-8-en-3-one	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1CC3	RZSXSHNNQBIPTL-ZSBATXSLSA-N	C27H44O	InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,23-24H,6-17H2,1-5H3/t19-,20+,23-,24+,26+,27-/m1/s1	384.63770	5alpha-cholest-8-en-3-one	5alpha-cholesta-8-en-3-one		chebi:47788		hmdb	HMDB12178;	;reaxys	3217974;	;metacyc	CPD-8620;	;formula	C27H44O;	;lipid_maps_instance	LMST01010239
chebi:114290				5-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazol-2-one		InChI=1S/C11H12N2O5/c1-15-7-4-6(10-12-13-11(14)18-10)5-8(16-2)9(7)17-3/h4-5H,1-3H3,(H,13,14)	COC1=CC(=CC(=C1OC)OC)C2=NNC(=O)O2	252.224	C11H12N2O5	NOAMAHAIBKUAMA-UHFFFAOYSA-N		chebi:51683		lincs	LSM-25750;	;formula	C11H12N2O5
chebi:130110				N-[[(2R,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-(3-pyridinyl)phenyl]-2-azetidinyl]methyl]-N-ethylacetamide		InChI=1S/C22H27N3O3/c1-4-24(15(2)27)13-20-22(21(14-26)25(20)16(3)28)18-9-7-17(8-10-18)19-6-5-11-23-12-19/h5-12,20-22,26H,4,13-14H2,1-3H3/t20-,21+,22-/m0/s1	AHPRIPWQPCWYIR-BDTNDASRSA-N	C22H27N3O3	CCN(C[C@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CN=CC=C3)C(=O)C	381.469				lincs	LSM-41660;	;formula	C22H27N3O3
chebi:100884				2-[(2S,5R,6S)-5-(ethylsulfonylamino)-6-(hydroxymethyl)-2-oxanyl]-N-(2-pyridinylmethyl)acetamide		MEPVQKQIDHVRNZ-RRFJBIMHSA-N	CCS(=O)(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CC(=O)NCC2=CC=CC=N2	371.454	C16H25N3O5S	InChI=1S/C16H25N3O5S/c1-2-25(22,23)19-14-7-6-13(24-15(14)11-20)9-16(21)18-10-12-5-3-4-8-17-12/h3-5,8,13-15,19-20H,2,6-7,9-11H2,1H3,(H,18,21)/t13-,14+,15+/m0/s1				lincs	LSM-12258;	;formula	C16H25N3O5S
chebi:24313				glutamic semialdehyde		glutamic semialdehydes		chebi:26643		
chebi:7002				Morphine N-oxide		AMAPEXTUMXQULJ-APQDOHRLSA-N	C17H19NO4	C[N+]1([O-])CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O	Morphine N-oxide	InChI=1S/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-,18?/m0/s1	301.338				cas	639-46-3;	;kegg	C11786;	;formula	C17H19NO4
chebi:62216				1-hydroxyphenazine		1-hydroxyphenazine	C12H8N2O	1-phenazinol	alphaalpha-hydroxyphenazine	Oc1cccc2nc3ccccc3nc12	pyoxanthose	196.20470	hemipyocyanin	phenazin-1-ol	hemipyocyanine	SVRNCBGWUMMBQB-UHFFFAOYSA-N	InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H				pmid	10746179;	;cas	528-71-2;	;metacyc	PYOCYANINE-RED;	;formula	C12H8N2O;	;reaxys	151175
chebi:43966		chebi:73114		melagatran		429.51260	C22H31N5O4	melagatran	[H][C@]1(CCN1C(=O)[C@H](NCC(O)=O)C1CCCCC1)C(=O)NCc1ccc(cc1)C(N)=N	melagatranum	N-[(1R)-2-{(2S)-2-[(4-carbamimidoylbenzyl)carbamoyl]azetidin-1-yl}-1-cyclohexyl-2-oxoethyl]glycine	DKWNMCUOEDMMIN-PKOBYXMFSA-N	N-((R)-(((2S)-2-((-p-amidobenzyl)carbamoyl)-1-azetidinyl)carbonyl)cyclohexylmethyl)glycine	InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1		chebi:35735	chebi:83925		pdbechem	MEL;	;kegg	D07143;	;formula	C22H31N5O4	429.51260;	;cas	159776-70-2;	;reaxys	8090770;	;pmid	22546231	9459334	13680847	16123912	15487959	10102460	16767816	11060733	16106594	12846595
chebi:130286				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		ZUUUVKJMPUIRPC-LXWOLXCRSA-N	C30H43N5O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	InChI=1S/C30H43N5O5/c1-22-18-35(23(2)21-36)30(38)17-25-16-26(32-29(37)8-11-34-12-14-39-15-13-34)4-5-27(25)40-28(22)20-33(3)19-24-6-9-31-10-7-24/h4-7,9-10,16,22-23,28,36H,8,11-15,17-21H2,1-3H3,(H,32,37)/t22-,23-,28-/m0/s1	553.694				lincs	LSM-41835;	;formula	C30H43N5O5
chebi:92459				2-[(5-bromo-1,3-benzoxazol-2-yl)amino]-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one		XTWKSQYQIHRCBC-UHFFFAOYSA-N	InChI=1S/C19H19BrN4O2/c20-11-6-7-15-13(10-11)22-18(26-15)23-17-21-12-4-3-5-14(25)16(12)19(24-17)8-1-2-9-19/h6-7,10H,1-5,8-9H2,(H2,21,22,23,24)	C1CCC2(C1)C3=C(CCCC3=O)NC(=N2)NC4=NC5=C(O4)C=CC(=C5)Br	C19H19BrN4O2	415.284				lincs	LSM-2574;	;formula	C19H19BrN4O2
chebi:2246				7,4'-Dihydroxyflavan		242.270	InChI=1S/C15H14O3/c16-12-5-1-10(2-6-12)14-8-4-11-3-7-13(17)9-15(11)18-14/h1-3,5-7,9,14,16-17H,4,8H2/t14-/m0/s1	YXMLGIGHGPSEKA-AWEZNQCLSA-N	Oc1ccc(cc1)[C@@H]1CCc2ccc(O)cc2O1	7,4'-Dihydroxyflavan	C15H14O3				cas	494-48-4;	;kegg	C09641;	;knapsack	C00000950;	;formula	C15H14O3
chebi:28989		chebi:895	chebi:19329		2,4,5-trichlorocyclohexa-2,5-dien-1-ol		1-Hydroxyl-2,4,5-trichloro-2,5-cyclohexadiene	C6H5Cl3O	2,4,5-Trichloro-2,5-cyclohexadiene-1-ol	199.46140	2,4,5-trichlorocyclohexa-2,5-dien-1-ol	InChI=1S/C6H5Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-3,6,10H	KRQUJBMPSDPYMT-UHFFFAOYSA-N	OC1C=C(Cl)C(Cl)C=C1Cl		chebi:23470		um-bbd_compid	c0536;	;kegg	C06598;	;formula	C6H5Cl3O
chebi:60241				beta-D-Gal-(1->3)-alpha-D-GalNAc-OBn		benzyl 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranoside	MYDRTQFLXCNCAG-YOADDMFFSA-N	473.47090	C21H31NO11	CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C21H31NO11/c1-10(25)22-14-19(33-21-18(29)17(28)15(26)12(7-23)32-21)16(27)13(8-24)31-20(14)30-9-11-5-3-2-4-6-11/h2-6,12-21,23-24,26-29H,7-9H2,1H3,(H,22,25)/t12-,13-,14-,15+,16+,17+,18-,19-,20+,21+/m1/s1	benzyl beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranoside	beta-D-Galp-(1->3)-alpha-D-GalpNAc-OBn				beilstein	1276665;	;pmid	19913595;	;formula	C21H31NO11
chebi:79489				N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)methanesulfonamide		C14H11NO4S	InChI=1S/C14H11NO4S/c1-20(17,18)15-9-6-7-11-10-4-2-3-5-12(10)14(16)19-13(11)8-9/h2-8,15H,1H3	QCUCGCOGDWOQNC-UHFFFAOYSA-N	289.30600	CS(=O)(=O)Nc1ccc2c(c1)oc(=O)c1ccccc21				kegg	C14965;	;formula	C14H11NO4S
chebi:89045				DG(20:2(11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/0:0)		Diacylglycerol(20:2n6/20:4n6)	DG(20:2w6/20:4w6)	DG(20:2/20:4)	Diglyceride	Diacylglycerol	669.030	DAG(40:6)	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,24,26,30,32,41,44H,3-10,15-16,21-23,25,27-29,31,33-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,26-24-,32-30-/t41-/m0/s1	DAG(20:2n6/20:4n6)	DAG(20:2w6/20:4w6)	Diacylglycerol(20:2w6/20:4w6)	DG(20:2n6/20:4n6)	Diacylglycerol(40:6)	DAG(20:2/20:4)	(2S)-1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	Diacylglycerol(20:2/20:4)	C43H72O5	DG(40:6)	1-Eicosadienoyl-2-arachidonoyl-sn-glycerol	XWQMGVSLXBIWRI-SXIWVUKCSA-N		chebi:18035		hmdb	HMDB07431;	;pmid	20671299;	;formula	C43H72O5
chebi:79138				oscr#16		C16H30O6	InChI=1S/C16H30O6/c1-12-13(17)11-14(18)16(22-12)21-10-8-6-4-2-3-5-7-9-15(19)20/h12-14,16-18H,2-11H2,1H3,(H,19,20)/t12-,13+,14+,16+/m0/s1	10-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-decanoic acid	10-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]decanoic acid	318.40580	C[C@@H]1O[C@@H](OCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O	KRXDKQWKJIZPMU-DSJMHWKBSA-N		chebi:25384		cas	1355682-05-1;	;smid	oscr%2316;	;pmid	22239548;	;formula	C16H30O6;	;reaxys	22233404
chebi:48259				1r,3c,4c-p-menthane-3,8-diol		rel-(1R,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol	rel-(1R,2S,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol	C10H20O2		chebi:48250		formula	C10H20O2
chebi:6589				Lycocernuine		C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@H]3CC[C@@H](O)[C@@H](C1)N23	278.390	Lycocernuine	InChI=1S/C16H26N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h10-15,19H,2-9H2,1H3/t10-,11+,12-,13-,14-,15+/m1/s1	C16H26N2O2	IPJWEZOVCXECOG-FVUFVHQMSA-N				cas	6871-55-2;	;kegg	C09874;	;knapsack	C00001943;	;formula	C16H26N2O2
chebi:71670				N-acetyl-L-methionine(1-)		N-acetylmethioninate	N(alpha)-acetyl-L-methionine	(2S)-2-acetamido-4-(methylsulfanyl)butanoate	C7H12NO3S	N-acetyl-L-methioninate	AcMet(1-)	CSCC[C@H](NC(C)=O)C([O-])=O	N-Ac-Met(1-)	acetyl-L-methioninate	XUYPXLNMDZIRQH-LURJTMIESA-M	190.24000	acetylmethioninate	Nalpha-acetyl-L-methioninate	Nalpha-acetyl-L-methionine(1-)	InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1		chebi:132957		reaxys	4744969;	;formula	C7H12NO3S
chebi:81661				3-Chloro-2-methylmaleylacetate		C\\C(C(O)=O)=C(/Cl)C(=O)CC(O)=O	206.58000	YXWGPDFKFBYCFE-ZZXKWVIFSA-N	InChI=1S/C7H7ClO5/c1-3(7(12)13)6(8)4(9)2-5(10)11/h2H2,1H3,(H,10,11)(H,12,13)/b6-3+	C7H7ClO5		chebi:60692		kegg	C18310;	;formula	C7H7ClO5
chebi:115416				1-(2-fluorophenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H31FN4O4	YXLXBGWRVYMONT-PONJGIIJSA-N	458.527	InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-11-17(27-24(31)28-20-8-6-5-7-19(20)25)9-10-18(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16-,22+/m0/s1	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-26873;	;formula	C24H31FN4O4
chebi:15586		chebi:315	chebi:18563		D-citramalic acid		D-Citramalic acid	(3R)-Citramalic acid	XFTRTWQBIOMVPK-RXMQYKEDSA-N	148.11402	C5H8O5	D-alpha-Hydroxypyrotartaric acid	(R)-2-Methylmalic acid	(2R)-2-hydroxy-2-methylsuccinic acid	(3R)-alpha-Hydroxypyrotartaric acid	C[C@@](O)(CC(O)=O)C(O)=O	InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1	(2R)-2-Hydroxy-2-methylbutanedioate	(2R)-2-hydroxy-2-methylbutanedioic acid		chebi:15584		kegg	C02612;	;formula	C5H8O5
chebi:84386				1-myristoyl-2-palmitoleoyl-sn-glycerol		InChI=1S/C33H62O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(36)38-31(29-34)30-37-32(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,31,34H,3-12,14,16-30H2,1-2H3/b15-13-/t31-/m0/s1	DG(14:0/16:1/0:0)	538.84240	C33H62O5	CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\\C=C/CCCCCC	SSKSBJYFDDMVGX-QDPLMGLHSA-N	1-tetradecanoyl-2-(9Z-hexadecenoyl)-sn-glycerol	DG(14:0/16:1(9Z)/0:0)[iso2]	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl (9Z)-hexadec-9-enoate		chebi:17815	chebi:87691		formula	C33H62O5;	;lipid_maps_instance	LMGL02010379
chebi:18056		chebi:21514	chebi:12561	chebi:7119		N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide		Forssman hapten	N-Acetyl-D-galactosaminyl-N-Acetyl-D-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O	C53H92N3O28R	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	an N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide	(Gal)2 (GalNAc)2 (Glc)1 (Cer)1	N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides	alpha-D-GalNAc-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc(1<->1)Cer	GalNAc-alpha1->3GalNAc-beta1->3Gal-alpha1->4Gal-beta1->4Glc-beta1->1'Cer	GalNAc-alpha1->3GalNAc-beta1->3Gal-alpha1->4LacCer	1234.33540		chebi:90400	chebi:23073		kegg	G00095	C04925;	;pmid	4474139	8623166	14210803	469271	10988247	4605408	4199759	1373469	1193672	4459265	13239189	5461254	4358346	13239190	1528196	4538505;	;formula	C53H92N3O28R
chebi:75141				1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate		1-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate	PA(20:4(5Z,8Z,11Z,14Z)/18:1(9Z))	1-C20:4(omega-6)-2-C18:1(omega-9)-phosphatidylic acid	1-(5Z,8Z,11Z,14Z)-icosatetraenoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate	C41H71O8P	InChI=1S/C41H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,39H,3-10,12,14-16,20,24-26,28,30-38H2,1-2H3,(H2,44,45,46)/b13-11-,19-17-,21-18-,23-22-,29-27-/t39-/m1/s1	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC)COP(O)(O)=O	WPZWVFHOVBEOOI-RQOUDQJUSA-N	1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-(9Z-octadecenoyl)-glycero-3-phosphate	722.97140	(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(phosphonooxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate		chebi:74917		formula	C41H71O8P;	;lipid_maps_instance	LMGP10010629
chebi:34295				2-methoxyhexadecanoic acid		2-methoxy-hexadecanoic acid	2-Methoxyhexadecanoic acid	C17H34O3	CCCCCCCCCCCCCCC(OC)C(O)=O	YNBIUHDYZWCBSF-UHFFFAOYSA-N	286.45006	2-methoxyhexadecanoic acid	InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)	2-Methoxyhexadecanoate		chebi:15904		beilstein	1786815;	;kegg	C13947;	;pmid	9599277;	;formula	C17H34O3;	;lipid_maps_instance	LMFA01080009
chebi:32160				sulbenicillin disodium		458.41700	alpha-Sulfobenzylpenicillin disodium	FWRNIJIOFYDBES-HCIBPFAFSA-L	Disodium sulbenicillin	Disodium sulfobenzylpenicillin	sulbenicillin sodium	[Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(c1ccccc1)S([O-])(=O)=O)C([O-])=O	disodium 6beta-[phenyl(sulfonato)acetamido]-2,2-dimethylpenam-3alpha-carboxylate	Sulfobenzylpenicillin	C16H16N2Na2O7S2	Sulfocillin	InChI=1S/C16H18N2O7S2.2Na/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25);;/q;2*+1/p-2/t9-,10?,11+,14-;;/m1../s1	C16H16N2O7S2.2Na	Sulbenicillin disodium				cas	28002-18-8;	;beilstein	5402121;	;kegg	D01489;	;formula	C16H16N2Na2O7S2	C16H16N2O7S2.2Na
chebi:72743				1-(hexadec-1-enyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion		C37H74NO7P	1-(hexadec-1-enyl)-2-palmitoyl-sn-glycero-3-phosphoethanolamine zwitterion	[H][C@@](CO\\C=C/CCCCCCCCCCCCCC)(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCC	675.95970	InChI=1S/C37H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32,36H,3-28,30-31,33-35,38H2,1-2H3,(H,40,41)/b32-29-/t36-/m1/s1	FDULCEKAOVWBTQ-PXOIRPRXSA-N	1-[(1Z)-hexadec-1-enyl]-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion	1-[(1Z)-hexadec-1-enyl]-2-palmitoyl-sn-glycero-3-phosphoethanolamine zwitterion	2-azaniumylethyl (2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-(hexadecanoyloxy)propyl phosphate	PE(P-16:0/16:0)		chebi:60260		formula	C37H74NO7P
chebi:60653				1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine(1+)		1-octadecanoyl-2-oleoyl-sn-glycero-3-phosphocholine	L-alpha-1-stearoyl-2-oleoylphosphatidylcholine	1-O-stearoyl-2-O-oleoyl-sn-glycero-3-phosphocholine	InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,42H,6-20,22,24-41H2,1-5H3/p+1/b23-21-/t42-/m1/s1	PC(18:0/18:1)	1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	(7R)-4-hydroxy-N,N,N-trimethyl-7-[(9Z)-octadec-9-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide	789.139	L-alpha-1-stearoyl-2-oleoyl lecithin	SOPC	PC(18:0/18:1(9Z))	ATHVAWFAEPLPPQ-VRDBWYNSSA-O	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC	C44H87NO8P		chebi:16110		lipid_maps_instance	LMGP01010761;	;reaxys	6089730;	;formula	C44H87NO8P;	;pmid	20519644
chebi:68179				Esulatin J, (rel)-		[H][C@]12[C@@H](OC(C)=O)[C@@H](C)C[C@]1(OC(C)=O)C(=O)[C@H](C)\\C=C\\C(C)(C)C(=O)C[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O	C30H42O10	InChI=1S/C30H42O10/c1-15(2)28(36)39-22-13-23(34)29(9,10)12-11-16(3)27(35)30(40-21(8)33)14-17(4)25(37-19(6)31)24(30)26(18(22)5)38-20(7)32/h11-12,15-17,22,24-26H,5,13-14H2,1-4,6-10H3/b12-11+/t16-,17+,22-,24-,25+,26+,30-/m1/s1	IXZMURMNDWWXES-DVTNSPDTSA-N	rel-3beta,5alpha,15beta-triacetoxy-7beta-isobutanoyloxyjatropha-6(17),11Ediene-9,14-dione	562.64850				pmid	21612217;	;formula	C30H42O10
chebi:100500				2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		388.339	COC(=O)C[C@H]1C=C[C@@H]([C@@H](O1)CO)NC(=O)NC2=CC=C(C=C2)C(F)(F)F	InChI=1S/C17H19F3N2O5/c1-26-15(24)8-12-6-7-13(14(9-23)27-12)22-16(25)21-11-4-2-10(3-5-11)17(18,19)20/h2-7,12-14,23H,8-9H2,1H3,(H2,21,22,25)/t12-,13+,14+/m1/s1	PYGNPVIZRZQEAZ-RDBSUJKOSA-N	C17H19F3N2O5				lincs	LSM-11874;	;formula	C17H19F3N2O5
chebi:40002				\{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl\}acetic acid		C18H11F3N2O2S	{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid	{3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-INDOL-1-YL}ACETIC ACID	376.35343		chebi:46867		pdbechem	3NA;	;formula	C18H11F3N2O2S
chebi:132688				phosphatidylglycerol O-34:4		C40H73O9P	PG O-34:4	244.137	Phosphatidylglycerol(O-34:4)	PG(O-34:4)	[C@](CO*)(O*)([H])COP(OCC(CO)O)(=O)O		chebi:132680		formula	C40H73O9P
chebi:16948		chebi:12562	chebi:21516	chebi:7122		N-acetyl-D-glucosaminic acid		(3R,4S,5R)-N-acetyl-3,4,5,6-tetrahydroxynorleucine	2-acetamido-2-deoxy-D-gluconic acid	C8H15NO7	237.20720	CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O	LZKNVSNNPRQZJB-DBRKOABJSA-N	InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/t4-,5-,6-,7-/m1/s1		chebi:33772		cas	50257-10-8	29024-90-6	50257-06-2;	;kegg	C01133;	;formula	C8H15NO7
chebi:43745				pyrimidine-2,4-diamine		110.11740	[H]N([H])c1nc([H])c([H])c(n1)N([H])[H]	InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)	pyrimidine-2,4-diamine	PYRIMIDINE-2,4-DIAMINE	C4H6N4	YAAWASYJIRZXSZ-UHFFFAOYSA-N				pdbechem	LG3;	;formula	C4H6N4
chebi:72523				sphingomyelin 38:1		sphingomyelin(38:1)	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	SM(38:1)	C43H87N2O6P	758.6301351999999	SM 38:1		chebi:64583		formula	C43H87N2O6P
chebi:99564				(3S,6aR,8R,10aR)-3-hydroxy-8-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		CCCNC(=O)N1C[C@@H](COC[C@H]2[C@H]1CC[C@@H](O2)CC(=O)N[C@H]3CCN(C3)CC4=CC=CC=C4)O	C26H40N4O5	WWAGOAOIMIOBRQ-FCUGFLGKSA-N	InChI=1S/C26H40N4O5/c1-2-11-27-26(33)30-16-21(31)17-34-18-24-23(30)9-8-22(35-24)13-25(32)28-20-10-12-29(15-20)14-19-6-4-3-5-7-19/h3-7,20-24,31H,2,8-18H2,1H3,(H,27,33)(H,28,32)/t20-,21-,22+,23+,24-/m0/s1	488.621				lincs	LSM-10943;	;formula	C26H40N4O5
chebi:27479		chebi:11399	chebi:19266	chebi:841		2'-hydroxydaidzein		270.23690	4H-1-benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-7-hydroxy-	3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one	Oc1ccc(c(O)c1)-c1coc2cc(O)ccc2c1=O	ZCTNPCRBEWXCGP-UHFFFAOYSA-N	3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one	2',4',7-trihydroxyisoflavone	InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H	C15H10O5	2'-Hydroxydaidzein		chebi:38755		cas	7678-85-5;	;kegg	C02495;	;hmdb	HMDB29372;	;formula	C15H10O5;	;lipid_maps_instance	LMPK12050083;	;beilstein	1256280;	;metacyc	2-HYDROXYDAIDZEIN;	;reaxys	1256280;	;knapsack	C00009383;	;pmid	15013012	2306102	9790908
chebi:104124				1-(2,3-dimethylphenoxy)-3-[4-(2-pyridinyl)-1-piperazinyl]-2-propanol		CC1=C(C(=CC=C1)OCC(CN2CCN(CC2)C3=CC=CC=N3)O)C	341.448	C20H27N3O2	InChI=1S/C20H27N3O2/c1-16-6-5-7-19(17(16)2)25-15-18(24)14-22-10-12-23(13-11-22)20-8-3-4-9-21-20/h3-9,18,24H,10-15H2,1-2H3	JVTUIUBKUWYEBL-UHFFFAOYSA-N				lincs	LSM-15481;	;formula	C20H27N3O2
chebi:128362				(6S,7S,8S)-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-4-(phenylmethyl)sulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5	486.584	InChI=1S/C28H26N2O4S/c31-19-26-28(24-15-13-22(14-16-24)12-11-21-7-3-1-4-8-21)25-17-29(18-27(32)30(25)26)35(33,34)20-23-9-5-2-6-10-23/h1-10,13-16,25-26,28,31H,17-20H2/t25-,26-,28+/m1/s1	C28H26N2O4S	FRCJHAJPTLPMOO-GTNKKZTPSA-N				lincs	LSM-39917;	;formula	C28H26N2O4S
chebi:59428				Legionella pneumophila O-specific polysaccharide		[(->4)-5-acetamidino-7-acetamido-8-O-acetyl-3,5,7,9-tetradeoxy-D-glycero-L-galacto-nonulosonic acid-(2->)]n	[(->4)-5,7-diacetamido-8-O-acetyl-3,5,7,9-tetradeoxy-D-glycero-alpha-L-galacto-nonulosonic acid-(2->)]n	Legionella pneumophila O-PS	(C15H22N2O9)n				pmid	8168511	7543861;	;formula	(C15H22N2O9)n
chebi:89737				PC(16:1(9Z)/20:1(11Z))		C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC aa C36:2	GPCho(16:1n7/20:1n9)	PC(16:1/20:1)	1-Palmitoleoyl-2-eicosenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(16:1w7/20:1w9)	PC(16:1n7/20:1n9)	Lecithin	RPEHVLWFOYUNMD-NPCYKUJHSA-N	PC(16:1w7/20:1w9)	PC(36:2)	Phosphatidylcholine(16:1/20:1)	Phosphatidylcholine(16:1n7/20:1n9)	786.115	C44H84NO8P	Phosphatidylcholine(36:2)	InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h17,19-21,42H,6-16,18,22-41H2,1-5H3/b19-17-,21-20-/t42-/m1/s1	(2-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(11Z)-icos-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(36:2)	GPCho(16:1/20:1)	GPCho(16:1w7/20:1w9)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08011;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H84NO8P;	;pmid	24023812
chebi:112081				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		469.531	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C25H31N3O6/c1-15-11-26-16(2)13-32-20-8-6-18(10-19(20)25(30)28(3)12-23(15)31-4)27-24(29)17-5-7-21-22(9-17)34-14-33-21/h5-10,15-16,23,26H,11-14H2,1-4H3,(H,27,29)/t15-,16+,23+/m1/s1	C25H31N3O6	WNEJENAGGFCDCH-SYJLOODJSA-N		chebi:24995		lincs	LSM-23494;	;formula	C25H31N3O6
chebi:78693				(R)-bifonazole		310.39170	c1cn(cn1)[C@H](c1ccccc1)c1ccc(cc1)-c1ccccc1	(-)-bifonazole	(R)-(-)-bifonazole	InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H/t22-/m1/s1	OCAPBUJLXMYKEJ-JOCHJYFZSA-N	1-[(R)-biphenyl-4-yl(phenyl)methyl]-1H-imidazole	C22H18N2		chebi:78692		reaxys	8626154;	;formula	C22H18N2
chebi:76590				1-organyl-2-lyso-sn-glycero-3-phospholipid(1-)		1-organyl-sn-glycero-3-phospholipid(1-)	1-organyl-2-lyso-sn-glycero-3-phospholipid	C3H6O6PR2	O[C@H](CO[*])COP([O-])(=O)O[*]		chebi:62643		formula	C3H6O6PR2
chebi:37283				heptanoyl-CoA		3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(heptanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)	879.70498	CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	CHVYGJMBUXUTSX-SVHODSNWSA-N	heptanoyl-CoA	C7:0-CoA	enanthyl-coenzyme A	InChI=1S/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1	enanthyl-CoA	C28H48N7O17P3S		chebi:61907		beilstein	9607758;	;hmdb	HMDB12969;	;pmid	16024185	3818447	7983681	8355261;	;formula	C28H48N7O17P3S;	;reaxys	9607758
chebi:79319				gluconapin		InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1	1-S-[(1Z)-N-(sulfooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose	C11H19NO9S2	3-Butenylglucosinolate	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/CCC=C	PLYQBXHVYUJNQB-IIPHORNXSA-N	373.402		chebi:79315		kegg	C08415;	;hmdb	HMDB38427;	;formula	C11H19NO9S2;	;cas	19041-09-9;	;reaxys	1404977;	;knapsack	C00007586;	;pmid	24678843	23001436	24492379
chebi:103905				LSM-15258		InChI=1S/C18H25N3O/c1-5-19(6-2)10-11-20-16-9-7-8-15-13(3)14(4)21(18(15)16)12-17(20)22/h7-9H,5-6,10-12H2,1-4H3	C18H25N3O	CCN(CC)CCN1C(=O)CN2C(=C(C3=C2C1=CC=C3)C)C	RJZQXZPRWWWLFS-UHFFFAOYSA-N	299.411				lincs	LSM-15258;	;formula	C18H25N3O
chebi:119482				N-[[(2S,3R)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		UTNRSLHBUZLCKT-IEGUWTFLSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	471.590	C26H37N3O5	InChI=1S/C26H37N3O5/c1-17-14-29(18(2)16-30)26(32)22-12-21(19-6-4-5-7-19)13-27-24(22)34-23(17)15-28(3)25(31)20-8-10-33-11-9-20/h6,12-13,17-18,20,23,30H,4-5,7-11,14-16H2,1-3H3/t17-,18+,23-/m1/s1		chebi:35618		lincs	LSM-30930;	;formula	C26H37N3O5
chebi:126789				cyclopropyl-[(1R)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		JYNWHADBVHDRHI-VWLOTQADSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)CC5=CC(=CC=C5)F)C(=O)C6CC6)CO	C29H34FN3O3	InChI=1S/C29H34FN3O3/c1-31-24-15-22(36-2)8-9-23(24)26-27(31)25(17-34)33(28(35)20-6-7-20)18-29(26)10-12-32(13-11-29)16-19-4-3-5-21(30)14-19/h3-5,8-9,14-15,20,25,34H,6-7,10-13,16-18H2,1-2H3/t25-/m0/s1	491.598				lincs	LSM-38352;	;formula	C29H34FN3O3
chebi:47109				(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-\{[(1S,2R,5S)-2-hydroxy-5-methylcyclopentyl]amino\}-5-oxopentyl]-N-tert-butyl-4-\{[6-chloro-5-(4-methylpiperazin-1-yl)pyrazin-2-yl]carbonyl\}piperazine-2-carboxamide		[H]O[C@]([H])(C([H])([H])N1C([H])([H])C([H])([H])N(C(=O)c2nc(Cl)c(nc2[H])N2C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[C@@]1([H])C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)N([H])[C@]1([H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	InChI=1S/C37H55ClN8O5/c1-24-11-12-30(48)31(24)41-34(49)26(19-25-9-7-6-8-10-25)20-27(47)22-45-17-18-46(23-29(45)35(50)42-37(2,3)4)36(51)28-21-39-33(32(38)40-28)44-15-13-43(5)14-16-44/h6-10,21,24,26-27,29-31,47-48H,11-20,22-23H2,1-5H3,(H,41,49)(H,42,50)/t24-,26+,27-,29-,30+,31-/m0/s1	(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R,5S)-2-hydroxy-5-methylcyclopentyl]amino}-5-oxopentyl]-N-tert-butyl-4-{[6-chloro-5-(4-methylpiperazin-1-yl)pyrazin-2-yl]carbonyl}piperazine-2-carboxamide (non-preferred name)	N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-TERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZINYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE	727.33622	C37H55ClN8O5	SQZXWXXIPWXBCL-CYTJBAGBSA-N		chebi:46853		pdbechem	3IN;	;formula	C37H55ClN8O5
chebi:126976				1-[(3S,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3	LVWPDIFFHCBIRV-VIYORZMQSA-N	C33H56N4O5	InChI=1S/C33H56N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h15-16,18,23-27,31,38H,7-14,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25-,26-,31-/m0/s1	588.823		chebi:24995		lincs	LSM-38539;	;formula	C33H56N4O5
chebi:92031				2-(2-methylanilino)-N'-(2-pyrrolylidenemethyl)acetohydrazide		ISGZIGBYNXSPNG-UHFFFAOYSA-N	C14H16N4O	256.304	InChI=1S/C14H16N4O/c1-11-5-2-3-7-13(11)16-10-14(19)18-17-9-12-6-4-8-15-12/h2-9,16-17H,10H2,1H3,(H,18,19)	CC1=CC=CC=C1NCC(=O)NNC=C2C=CC=N2				lincs	LSM-2009;	;formula	C14H16N4O
chebi:58610				nocardicin E(1-)		398.34620	O\\N=C(/C(=O)N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1	NMMOYDKOFASOBV-HKHZIIAMSA-M	InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/p-1/b21-15-/t14-,16+/m0/s1	C19H16N3O7	(2R)-{(3S)-3-[(2Z)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetamido]-2-oxoazetidin-1-yl}(4-hydroxyphenyl)acetate		chebi:35757		formula	C19H16N3O7
chebi:50273				(R,R)-chrysanthemyl diphosphate		CC(C)=C[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)C1(C)C	AORLUAKWVIEOLL-RKDXNWHRSA-N	314.20912	InChI=1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/t8-,9-/m1/s1	[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methyl trihydrogen diphosphate	C10H20O7P2		chebi:50272		kegg	C18051;	;formula	C10H20O7P2
chebi:100427				2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		540.605	C28H29FN2O6S	SUQCIPRCFCPKOO-YFSMRKRJSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	InChI=1S/C28H29FN2O6S/c1-17(18-5-3-2-4-6-18)30-27(33)15-21-14-24-23-13-20(9-12-25(23)37-28(24)26(16-32)36-21)31-38(34,35)22-10-7-19(29)8-11-22/h2-13,17,21,24,26,28,31-32H,14-16H2,1H3,(H,30,33)/t17-,21-,24+,26-,28-/m1/s1		chebi:35358		lincs	LSM-11802;	;formula	C28H29FN2O6S
chebi:27852		chebi:19883	chebi:1382		3,4-dihydroxymandelaldehyde		[H]C(=O)C(O)c1ccc(O)c(O)c1	alpha,3,4-trihydroxybenzeneacetaldehyde	DHPGALD	3,4-dihydroxymandelaldehyde	3,4-dihydroxymandelic aldehyde	DOPEGAL	168.14670	YUGMCLJIWGEKCK-UHFFFAOYSA-N	alpha,3,4-trihydroxyphenylacetaldehyde	DHMAL	InChI=1S/C8H8O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-4,8,10-12H	3,4-dihydroxyphenylglycolic aldehyde	C8H8O4	3,4-Dihydroxyphenylglycolaldehyde		chebi:17478		kegg	C05577;	;formula	C8H8O4;	;cas	13023-73-9;	;metacyc	DIHYDROXYPHENYLGLYCOLALDEHYDE;	;pmid	8813375	14697885	12729575	10424772	18783367	9878889	9518674	9237550	11532332;	;reaxys	2092210
chebi:97158				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(4-oxanylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclopropylmethyl)acetamide		396.522	InChI=1S/C21H36N2O5/c24-17-12-23(11-16-5-7-26-8-6-16)19-4-3-18(28-20(19)14-27-13-17)9-21(25)22-10-15-1-2-15/h15-20,24H,1-14H2,(H,22,25)/t17-,18-,19+,20-/m0/s1	C21H36N2O5	NCINSYYDRJCYKJ-HAGHYFMRSA-N	C1C[C@@H]2[C@H](COC[C@H](CN2CC3CCOCC3)O)O[C@@H]1CC(=O)NCC4CC4				lincs	LSM-8537;	;formula	C21H36N2O5
chebi:126948				(1S,2aR,8bR)-2-acetyl-1-(hydroxymethyl)-N-(2-methoxyphenyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		CC(=O)N1[C@H]2CN(C3=CC=CC=C3[C@H]2[C@H]1CO)C(=O)NC4=CC=CC=C4OC	QJDNWBNBGNMAFV-NLWGTHIKSA-N	C21H23N3O4	InChI=1S/C21H23N3O4/c1-13(26)24-17-11-23(21(27)22-15-8-4-6-10-19(15)28-2)16-9-5-3-7-14(16)20(17)18(24)12-25/h3-10,17-18,20,25H,11-12H2,1-2H3,(H,22,27)/t17-,18+,20+/m0/s1	381.426				lincs	LSM-38511;	;formula	C21H23N3O4
chebi:64649				enniatin B		MIZMDSVSLSIMSC-VYLWARHZSA-N	InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1	(3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone	CC(C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C)C(C)C	639.82040	C33H57N3O9		chebi:64648		kegg	C15740;	;formula	C33H57N3O9;	;cas	917-13-5;	;pmid	22120168	21622627	21417626	21494774	22483798	18847210	19472887	20621153	19065580	19360736	21352844;	;knapsack	C00018905;	;reaxys	75191
chebi:114167				LSM-25598		YMXRISRBAYOBDY-RZQQEMMASA-N	439.508	InChI=1S/C23H29N5O4/c1-5-6-17-9-18-21(26-10-17)32-20(15(2)12-28(22(18)30)16(3)14-29)13-27(4)23(31)19-11-24-7-8-25-19/h5-11,15-16,20,29H,12-14H2,1-4H3/t15-,16+,20+/m0/s1	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO	C23H29N5O4		chebi:37622		lincs	LSM-25598;	;formula	C23H29N5O4
chebi:114746				4-(2,4-dichlorophenoxy)-N-propan-2-yl-6-(trifluoromethyl)-2-pyrimidinamine		366.166	C14H12Cl2F3N3O	CC(C)NC1=NC(=CC(=N1)OC2=C(C=C(C=C2)Cl)Cl)C(F)(F)F	InChI=1S/C14H12Cl2F3N3O/c1-7(2)20-13-21-11(14(17,18)19)6-12(22-13)23-10-4-3-8(15)5-9(10)16/h3-7H,1-2H3,(H,20,21,22)	KPZTYFJZQWHZPA-UHFFFAOYSA-N		chebi:35618		lincs	LSM-26208;	;formula	C14H12Cl2F3N3O
chebi:105519				4-[(5-bromo-2-thiophenyl)methylideneamino]-3-(2-pyridinyl)-1H-1,2,4-triazole-5-thione		InChI=1S/C12H8BrN5S2/c13-10-5-4-8(20-10)7-15-18-11(16-17-12(18)19)9-3-1-2-6-14-9/h1-7H,(H,17,19)	C12H8BrN5S2	366.262	HRMQHUGYYPXLRI-UHFFFAOYSA-N	C1=CC=NC(=C1)C2=NNC(=S)N2N=CC3=CC=C(S3)Br				lincs	LSM-16882;	;formula	C12H8BrN5S2
chebi:9110		chebi:66468		senegin II		1457.55560	beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-4-O-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-O-[(2beta,3beta)-3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-galactopyranose	3-O-beta-D-glucopyranosylpresenegenin-28-O-[beta-D-galactopyranosyl(1->4)-beta-D-xylopyranosyl(1->4)-alpha-L-rhamnopyranosyl(1->2)-4-3',4'-dimethoxycinnamoyl]-beta-D-fucopyranoside	MNXFXXWQAAMVMW-PUYVOJRZSA-N	InChI=1S/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74)57(101-61-51(84)47(80)44(77)38(26-72)96-61)68(7,63(87)88)41(66)16-17-67(40,6)70(32,28-73)21-20-69/h10-13,15,22,29-30,33-34,37-41,43-62,71-74,76-86H,14,16-21,23-28H2,1-9H3,(H,87,88)/t29-,30+,33-,34-,37+,38+,39+,40+,41+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,66+,67+,68-,69-,70-/m0/s1	Senegin II	[H][C@]1(OC[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@@H](OC(=O)C=Cc3ccc(OC)c(OC)c3)[C@@H](C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O)[C@@H]1O	C70H104O32		chebi:35868	chebi:36087		kegg	C08978;	;formula	C70H104O32	1457.55560;	;cas	34366-31-9;	;reaxys	7333678;	;knapsack	C00003551;	;pmid	9730238	8706138	21042868	8535417	8850332	10598039	8923811
chebi:94542				2-[[1-[1-[(4-fluorophenyl)methyl]-2-benzimidazolyl]-4-piperidinyl]-methylamino]-1H-pyrimidin-6-one		CN(C1CCN(CC1)C2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)F)C5=NC=CC(=O)N5	C24H25FN6O	InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)	432.494	PVLJETXTTWAYEW-UHFFFAOYSA-N				lincs	LSM-5377;	;formula	C24H25FN6O
chebi:44033				5-amino-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7(6H)-one		C6H6N4O2	[H]N([H])c1nc2oc(nc2c(=O)n1[H])C([H])([H])[H]	NEKSCFHMQPOHBF-UHFFFAOYSA-N	166.13760	5-amino-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7(6H)-one	InChI=1S/C6H6N4O2/c1-2-8-3-4(11)9-6(7)10-5(3)12-2/h1H3,(H3,7,9,10,11)	5-AMINO-2-METHYL-6H-OXAZOLO[5,4-D]PYRIMIDIN-7-ONE				pdbechem	MOG;	;formula	C6H6N4O2
chebi:59338		chebi:57913		methylammonium		methanaminium	methylaminium cation	methylamine	CH6N	InChI=1S/CH5N/c1-2/h2H2,1H3/p+1	methanaminium cation	32.06500	C[NH3+]	BAVYZALUXZFZLV-UHFFFAOYSA-O				gmelin	130100;	;metacyc	METHYLAMINE;	;formula	CH6N
chebi:111453				5-(dimethylsulfamoyl)-N-(diphenylmethyl)-2-(1-pyrrolidinyl)benzamide		C26H29N3O3S	InChI=1S/C26H29N3O3S/c1-28(2)33(31,32)22-15-16-24(29-17-9-10-18-29)23(19-22)26(30)27-25(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-16,19,25H,9-10,17-18H2,1-2H3,(H,27,30)	463.594	IRJCYQZNUUWHOO-UHFFFAOYSA-N	CN(C)S(=O)(=O)C1=CC(=C(C=C1)N2CCCC2)C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4		chebi:22702		lincs	LSM-22909;	;formula	C26H29N3O3S
chebi:76540				1,3-dibutyrin		1,3-dibutanoylglycerol	2-hydroxypropane-1,3-diyl dibutyrate	3-butyryloxy-2-hydroxypropyl butyrate	2-hydroxypropane-1,3-diyl dibutanoate	KBWFWZJNPVZRRG-UHFFFAOYSA-N	1,3-dibutanoyloxy-2-propanol	CCCC(=O)OCC(O)COC(=O)CCC	alpha-dibutyryn	232.27350	C11H20O5	InChI=1S/C11H20O5/c1-3-5-10(13)15-7-9(12)8-16-11(14)6-4-2/h9,12H,3-8H2,1-2H3		chebi:35681	chebi:76478		cas	17364-00-0;	;reaxys	1788209;	;formula	C11H20O5
chebi:102505				(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(4-methoxyphenyl)phenyl]-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		C29H35N3O4S	QYSQYMZBXYWZNF-RSUXDYMJSA-N	InChI=1S/C29H35N3O4S/c1-29(2,3)37(35)32-18-22-17-24(28(34)31(4)5)30-27(26(22)25(32)14-15-33)21-9-7-8-20(16-21)19-10-12-23(36-6)13-11-19/h7-13,16-17,25,33H,14-15,18H2,1-6H3/t25-,37-/m0/s1	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)OC)C(=O)N(C)C	521.673				lincs	LSM-13854;	;formula	C29H35N3O4S
chebi:9951				veratramine		InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1	(3beta,23R)-14,15,16,17-tetradehydroveratraman-3,23-diol	MALFODICFSIXPO-KFKQDBFTSA-N	(3beta,23beta)-14,15,16,17-tetradehydroveratraman-3,23-diol	[H][C@]1(NC[C@@H](C)C[C@H]1O)[C@@H](C)c1ccc2c(C[C@@]3([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]32C)c1C	409.60410	Veratramine	C27H39NO2				beilstein	55515;	;kegg	C10829;	;formula	C27H39NO2;	;cas	60-70-8;	;reaxys	55515;	;knapsack	C00002270
chebi:86980				diacylglycerol 36:1		diacylglycerol (36:1)	C39H74O5	623.0019	[*]OCC(CO[*])O[*]	DG(36:1)		chebi:18035		pmid	23740967;	;formula	C39H74O5
chebi:34673				devapamil		2-(3,4-dimethoxyphenyl)-2-isopropyl-5-{[2-(3-methoxyphenyl)ethyl](methyl)amino}pentanenitrile	VMVKIDPOEOLUFS-UHFFFAOYSA-N	devapamilo	COc1cccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)c1	devapamil	InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3	2-(3,4-Dimethoxyphenyl)-2-isopropyl-5-((m-methoxyphenethyl)methylamino)valeronitrile	424.57560	devapamilum	C26H36N2O3		chebi:18379	chebi:35618		wikipedia	Devapamil;	;kegg	C13763;	;formula	C26H36N2O3;	;cas	92302-55-1;	;patent	US2003064085	US6344461;	;reaxys	8796407;	;pmid	8937723	1652439
chebi:132678				11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoic acid		(9Z)-11-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid	UZCLYICSWADYGM-VHIAHCGJSA-N	312.445	C18H32O4	C(CCCCCCC/C=C\\C([C@H]1[C@H](CCCCC)O1)O)(=O)O	InChI=1S/C18H32O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)/b12-10-/t15?,16-,18-/m0/s1		chebi:15904	chebi:25413	chebi:24654	chebi:36326	chebi:61498		pmid	20923767;	;formula	C18H32O4
chebi:5837				hypolaetin		Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)c(O)c2o1	ASOIXDIITRKTOX-UHFFFAOYSA-N	302.23570	8-Hydroxyluteolin	InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)12-5-10(19)13-9(18)4-11(20)14(21)15(13)22-12/h1-5,16-18,20-21H	C15H10O7	Hypolaetin	2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-4H-chromen-4-one				beilstein	317464;	;kegg	C10078;	;formula	C15H10O7;	;lipid_maps_instance	LMPK12111397;	;cas	27696-41-9;	;agr	IND44438910;	;pmid	23140681	24102372	21111424	23147814;	;knapsack	C00001053;	;reaxys	317464
chebi:86401				N-Acetyldemethylphosphinothricinate (2-)		InChI=1S/C6H12NO5P/c1-4(8)7-5(6(9)10)2-3-13(11)12/h5,13H,2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t5-/m0/s1	N-acetyl-demethyl-L-phosphinothricin	VMEBCHDZEJWXIU-YFKPBYRVSA-L	C6H10NO5P	207.12220	CC(=O)N[C@@H](CCP([O-])=O)C([O-])=O				pmid	21950770;	;formula	C6H10NO5P
chebi:95158				LSM-6432		470.599	C28H38O6	InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15?,16-,18-,19?,20?,21+,23+,24-,26+,27-,28+/m1/s1	CC1=C(C(=O)O[C@@H](C1)C(C)[C@H]2CCC3[C@]2(CCC4[C@@H]3C[C@@H]5[C@@]6([C@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO	DBRXOUCRJQVYJQ-QLOZTKJNSA-N		chebi:74716		lincs	LSM-6432;	;formula	C28H38O6
chebi:16880		chebi:13163	chebi:6295	chebi:21382		L-ribulose		L-Ribulose	L-erythro-Pentulose	[H][C@](O)(CO)[C@]([H])(O)C(=O)CO	L-erythro-pent-2-ulose	L-Rul	L-Arabinulose	ZAQJHHRNXZUBTE-UCORVYFPSA-N	150.12990	InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m0/s1	L-Arabinoketose	L-ribulose	C5H10O5	L-Riboketose		chebi:28721		cas	2042-27-5;	;kegg	C00508;	;knapsack	C00019634;	;formula	C5H10O5
chebi:17608		chebi:12990	chebi:21038		D-aldohexose		C6H12O6	D-aldohexose	D-aldohexoses		chebi:33917	chebi:4194		formula	C6H12O6
chebi:74816				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-beta-D-ManpO[CH2]5NH2		InChI=1S/C35H63NO26/c36-4-2-1-3-5-53-31-27(52)28(60-35-30(24(49)19(44)14(9-40)58-35)62-33-26(51)22(47)17(42)12(7-38)56-33)20(45)15(59-31)10-54-34-29(23(48)18(43)13(8-39)57-34)61-32-25(50)21(46)16(41)11(6-37)55-32/h11-35,37-52H,1-10,36H2/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35-/m1/s1	913.86580	alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-beta-D-ManpO[CH2]5NH2	5-aminopentyl alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranoside	C35H63NO26	5-aminopentyl alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannoside	PTSFKKZXIZKHEM-KSZTZWNVSA-N	NCCCCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O				pmid	16174734;	;formula	C35H63NO26
chebi:34331				3-Deoxyestradiol		3-Deoxyestradiol	C[C@]12CC[C@H]3[C@@H](CCc4ccccc34)[C@@H]1CC[C@@H]2O	256.383	3-Deoxy-17beta-estradiol	MUENRDYXOADTOC-ZBRFXRBCSA-N	InChI=1S/C18H24O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-17,19H,6-11H2,1H3/t14-,15-,16+,17+,18+/m1/s1	C18H24O				cas	2529-64-8;	;kegg	C14239;	;formula	C18H24O
chebi:48411				(1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde		1(S)-2(S)-3(S)-2-(1,5-Dimethyl-hex-1-enyl)-3-methoxy-4-oxocyclohexanecarbaldehyde	266.37580	C16H26O3	InChI=1S/C16H26O3/c1-11(2)6-5-7-12(3)15-13(10-17)8-9-14(18)16(15)19-4/h7,10-11,13,15-16H,5-6,8-9H2,1-4H3/b12-7+/t13-,15-,16-/m1/s1	HVCJIYXUPZKLBY-ULVLTVHJSA-N	(1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde	[H]C(=O)[C@H]1CCC(=O)[C@@H](OC)[C@@H]1\\C(C)=C\\CCC(C)C		chebi:3992	chebi:24960		patent	FR2872511;	;formula	C16H26O3
chebi:114796				2-(1H-benzimidazol-2-ylmethyl)benzene-1,4-diol		C1=CC=C2C(=C1)NC(=N2)CC3=C(C=CC(=C3)O)O	InChI=1S/C14H12N2O2/c17-10-5-6-13(18)9(7-10)8-14-15-11-3-1-2-4-12(11)16-14/h1-7,17-18H,8H2,(H,15,16)	240.258	LGDLZQUSAVSGIM-UHFFFAOYSA-N	C14H12N2O2				lincs	LSM-26258;	;formula	C14H12N2O2
chebi:4715				Drimenin		CC1(C)CCC[C@]2(C)[C@H]3C(=O)OCC3=CC[C@@H]12	InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h5,11-12H,4,6-9H2,1-3H3/t11-,12+,15-/m0/s1	C15H22O2	234.335	Drimenin	BQNSBENKJCLJGN-ZOWXZIJZSA-N				cas	2326-89-8;	;kegg	C09399;	;knapsack	C00003252;	;formula	C15H22O2
chebi:97192				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(3-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]-4-methylbenzenesulfonamide		457.548	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCN3C=C(N=N3)C4=CN=CC=C4	AGCDJJGGWAFKHW-VCOUNFBDSA-N	InChI=1S/C22H27N5O4S/c1-16-4-7-19(8-5-16)32(29,30)25-20-9-6-18(31-22(20)15-28)10-12-27-14-21(24-26-27)17-3-2-11-23-13-17/h2-5,7-8,11,13-14,18,20,22,25,28H,6,9-10,12,15H2,1H3/t18-,20-,22-/m0/s1	C22H27N5O4S				lincs	LSM-8571;	;formula	C22H27N5O4S
chebi:4765				Elaeocarpidine		C1C[C@H]2N(C1)CC[C@@H]1N2CCc2c1[nH]c1ccccc21	267.369	Elaeocarpidine	C17H21N3	InChI=1S/C17H21N3/c1-2-5-14-12(4-1)13-7-11-20-15(17(13)18-14)8-10-19-9-3-6-16(19)20/h1-2,4-5,15-16,18H,3,6-11H2/t15-,16-/m0/s1	MQDDWIVNNZPOCB-HOTGVXAUSA-N				cas	20069-07-2;	;kegg	C10590;	;knapsack	C00002335;	;formula	C17H21N3
chebi:124437				1-cyclohexyl-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		InChI=1S/C24H38N4O4/c1-16-14-28(17(2)15-29)23(30)12-18-11-20(9-10-21(18)32-22(16)13-25-3)27-24(31)26-19-7-5-4-6-8-19/h9-11,16-17,19,22,25,29H,4-8,12-15H2,1-3H3,(H2,26,27,31)/t16-,17+,22+/m0/s1	C24H38N4O4	446.584	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CNC)[C@H](C)CO	UULCDSMPFJBLQO-GSHUGGBRSA-N		chebi:35618		lincs	LSM-35879;	;formula	C24H38N4O4
chebi:101436				2-[(3S,6aR,8R,10aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		C31H34N2O6	OJBHRHOQEWVARJ-TXQUNOLYSA-N	C1C[C@@H]2[C@H](COC[C@H](CN2CC3=CC4=C(C=C3)OCO4)O)O[C@H]1CC(=O)NC5=CC=C(C=C5)C6=CC=CC=C6	InChI=1S/C31H34N2O6/c34-25-17-33(16-21-6-13-28-29(14-21)38-20-37-28)27-12-11-26(39-30(27)19-36-18-25)15-31(35)32-24-9-7-23(8-10-24)22-4-2-1-3-5-22/h1-10,13-14,25-27,30,34H,11-12,15-20H2,(H,32,35)/t25-,26+,27+,30-/m0/s1	530.613				lincs	LSM-12799;	;formula	C31H34N2O6
chebi:94002				4-(3,5-dimethyl-4-nitro-1-pyrazolyl)butanoic acid		227.218	C9H13N3O4	CC1=C(C(=NN1CCCC(=O)O)C)[N+](=O)[O-]	InChI=1S/C9H13N3O4/c1-6-9(12(15)16)7(2)11(10-6)5-3-4-8(13)14/h3-5H2,1-2H3,(H,13,14)	OKRDHPPYUAMLIR-UHFFFAOYSA-N				lincs	LSM-4589;	;formula	C9H13N3O4
chebi:96023				2-cyclopropyl-N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		GCPZFZZKEDFKSA-UMEGOILYSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)CC4CC4)[C@H](C)CO	InChI=1S/C27H36N2O5S/c1-18-5-9-22(10-6-18)23-11-12-26-24(14-23)34-25(16-28(4)27(31)13-21-7-8-21)19(2)15-29(20(3)17-30)35(26,32)33/h5-6,9-12,14,19-21,25,30H,7-8,13,15-17H2,1-4H3/t19-,20-,25-/m1/s1	C27H36N2O5S	500.652				lincs	LSM-7402;	;formula	C27H36N2O5S
chebi:81961				Flamprop-M		C[C@@H](N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1)C(O)=O	C16H13ClFNO3	321.73100	YQVMVCCFZCMYQB-SNVBAGLBSA-N	InChI=1S/C16H13ClFNO3/c1-10(16(21)22)19(12-7-8-14(18)13(17)9-12)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)/t10-/m1/s1		chebi:22702		cas	90134-59-1;	;kegg	C18788;	;formula	C16H13ClFNO3
chebi:51326				vinylnaphthalene		C12H10	ethenylnaphthalene				formula	C12H10
chebi:55349				deacetyllaurenobiolide		deacetyl laurenobiolide	FRDLPOYYWWRSPZ-MCHJIZRYSA-N	C15H20O3	248.31750	C\\C1=C/CC\\C(C)=C\\[C@H](O)C2C(C1)OC(=O)C2=C	InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h6-7,12-14,16H,3-5,8H2,1-2H3/b9-7+,10-6+/t12-,13?,14?/m0/s1	(4S,5E,9E)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2(3H)-one		chebi:73011		beilstein	6999911;	;pmid	15587709	6476889	21678158;	;formula	C15H20O3
chebi:95548				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-thiophenesulfonamide		607.667	BZYDVGAUUQCKCK-GLDPYIMESA-N	C28H28F3N3O5S2	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=CS4)[C@H](C)CO	InChI=1S/C28H28F3N3O5S2/c1-18-15-34(19(2)17-35)27(36)23-13-21(7-6-20-8-10-22(11-9-20)28(29,30)31)14-32-26(23)39-24(18)16-33(3)41(37,38)25-5-4-12-40-25/h4-5,8-14,18-19,24,35H,15-17H2,1-3H3/t18-,19+,24-/m0/s1				lincs	LSM-6927;	;formula	C28H28F3N3O5S2
chebi:111184				1-(4-ethoxyphenyl)-3-[methyl-(phenylmethyl)amino]pyrrolidine-2,5-dione		InChI=1S/C20H22N2O3/c1-3-25-17-11-9-16(10-12-17)22-19(23)13-18(20(22)24)21(2)14-15-7-5-4-6-8-15/h4-12,18H,3,13-14H2,1-2H3	C20H22N2O3	CCOC1=CC=C(C=C1)N2C(=O)CC(C2=O)N(C)CC3=CC=CC=C3	FGWFOXWRPRARCN-UHFFFAOYSA-N	338.401				lincs	LSM-22640;	;formula	C20H22N2O3
chebi:111191				2-[(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)thio]-N-(3-methoxypropyl)acetamide		InChI=1S/C19H23ClN2O2S/c1-24-10-4-9-21-18(23)12-25-19-14-5-2-3-6-16(14)22-17-8-7-13(20)11-15(17)19/h7-8,11H,2-6,9-10,12H2,1H3,(H,21,23)	378.918	COCCCNC(=O)CSC1=C2CCCCC2=NC3=C1C=C(C=C3)Cl	GUQKTNXMYXOIIZ-UHFFFAOYSA-N	C19H23ClN2O2S				lincs	LSM-22647;	;formula	C19H23ClN2O2S
chebi:75349				tricin 7-O-glucoside		Tricin 7-glucoside	COc1cc(cc(OC)c1O)-c1cc(=O)c2c(O)cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1	JGXFMIJHKASCIZ-NODAHLOSSA-N	Glucotricin	2,4-dichloro-6-(O-chlorophenoxy)-S-triazine	492.42950	5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl D-glucopyranoside	C23H24O12	InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)13-7-12(26)18-11(25)5-10(6-14(18)34-13)33-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3/t17-,20-,21+,22-,23?/m1/s1		chebi:23798	chebi:35436		hmdb	HMDB30553;	;reaxys	5785058;	;formula	C23H24O12;	;pmid	11204184	22085682
chebi:52156				mitoTracker Red		IKEOZQLIVHGQLJ-UHFFFAOYSA-M	InChI=1S/C32H32ClN2O.ClH/c33-19-20-9-11-21(12-10-20)28-26-17-22-5-1-13-34-15-3-7-24(29(22)34)31(26)36-32-25-8-4-16-35-14-2-6-23(30(25)35)18-27(28)32;/h9-12,17-18H,1-8,13-16,19H2;1H/q+1;/p-1	9-[4-(chloromethyl)phenyl]-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium chloride	C32H32Cl2N2O	CMXRos	MTRed	531.51500	chloromethyl-X-rosamine	[Cl-].ClCc1ccc(cc1)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34				formula	C32H32Cl2N2O
chebi:30052				copper(0)		63.54600	RYGMFSIKBFXOCR-UHFFFAOYSA-N	copper	[Cu]	Cu(0)	Cun	Cu	copper(0)	InChI=1S/Cu				cas	7440-50-8;	;formula	Cu
chebi:62447				dammara-20,24-diene		410.71800	dammara-18(28),21-diene	[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]21C)C(=C)CCC=C(C)C	InChI=1S/C30H50/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h11,23-26H,3,9-10,12-20H2,1-2,4-8H3/t23-,24-,25+,26-,28+,29-,30-/m1/s1	dammara-20,24-diene	C30H50	SEXOMBPXHYAKHY-YCJSVCQFSA-N				pmid	18790509;	;metacyc	CPD-10642;	;formula	C30H50;	;reaxys	8116622
chebi:108129				N-[4-[(3,4-dimethyl-5-isoxazolyl)sulfamoyl]phenyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]acetamide		512.608	JSGBABXJWJRSCY-UHFFFAOYSA-N	C23H24N6O4S2	CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=C(C(=NO3)C)C)C4=CC=CC=C4	InChI=1S/C23H24N6O4S2/c1-4-29-21(17-8-6-5-7-9-17)25-26-23(29)34-14-20(30)24-18-10-12-19(13-11-18)35(31,32)28-22-15(2)16(3)27-33-22/h5-13,28H,4,14H2,1-3H3,(H,24,30)				lincs	LSM-19506;	;formula	C23H24N6O4S2
chebi:35266		chebi:21790	chebi:7340		L-2-succinylamino-6-oxoheptanedioic acid		OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O	SDVXSCSNVVZWDD-LURJTMIESA-N	(2S)-2-(3-carboxypropanamido)-6-oxoheptanedioic acid	C11H15NO8	N-Succinyl-epsilon-keto-L-aminopimelic acid	InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/t6-/m0/s1	289.23874	N-Succinyl-2-amino-6-oxo-L-pimelic acid		chebi:27093		kegg	C04462;	;knapsack	C00007598;	;formula	C11H15NO8;	;reaxys	7935478
chebi:67763				brugunin A		(5aR,6S,11aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-7,9-dimethoxy-3,3-dimethyl-1,5,5a,6,11,11a-hexahydronaphtho[2,3-e][1,3]dioxepin-8-ol	DJEMZLJVTQVYRD-TWOQFEAHSA-N	460.51680	InChI=1S/C25H32O8/c1-25(2)32-11-15-7-13-8-19(30-5)23(27)24(31-6)21(13)20(16(15)12-33-25)14-9-17(28-3)22(26)18(10-14)29-4/h8-10,15-16,20,26-27H,7,11-12H2,1-6H3/t15-,16-,20+/m0/s1	COc1cc2C[C@H]3COC(C)(C)OC[C@@H]3[C@@H](c3cc(OC)c(O)c(OC)c3)c2c(OC)c1O	C25H32O8		chebi:51681		pmid	21469695	17613617;	;formula	C25H32O8
chebi:65160				Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)(1-)		CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC	InChI=1S/C54H106NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(58)55-40(44(59)41(57)36-34-32-30-28-26-16-14-12-10-8-6-4-2)39-69-73(67,68)72-53-50(65)48(63)47(62)49(64)52(53)71-54-51(66)46(61)45(60)42(38-56)70-54/h40-42,44-54,56-57,59-66H,3-39H2,1-2H3,(H,55,58)(H,67,68)/p-1/t40-,41?,42+,44-,45+,46-,47+,48+,49-,50+,51-,52+,53+,54-/m0/s1	XALIYEYAGRETKK-YUUNQRIMSA-M	(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(beta-D-mannopyranosyloxy)cyclohexyl phosphate	C54H105NO17P	1071.38180		chebi:64997		formula	C54H105NO17P
chebi:118566				2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		VZQKOZAJNGTVKC-FFGOWVMKSA-N	InChI=1S/C22H33N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-6,16,18-20,26H,7-15H2,1H3,(H,23,27)(H,24,28)/t16-,18-,19+,20-/m0/s1	C22H33N3O5	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3	419.515		chebi:22475		lincs	LSM-30015;	;formula	C22H33N3O5
chebi:29804				1,2-dinitrosodioxidane		1,2-dinitrosodioxidane	2,5-diazy-1,3,4,6-tetraoxy[6]catena	XTVRPSBYSGATQQ-UHFFFAOYSA-N	bis(nitrosyl-kappaN-oxygen)(O--O)	ONOONO	92.01108	O=NOON=O	InChI=1S/N2O4/c3-1-5-6-2-4	N2O4				formula	N2O4
chebi:79817				1-Methylestra-1,3,5(10)-triene-3,17beta-diol		286.40850	YFECXKBRYLRUTI-QSUVVDIXSA-N	C19H26O2	InChI=1S/C19H26O2/c1-11-9-13(20)10-12-3-4-14-15(18(11)12)7-8-19(2)16(14)5-6-17(19)21/h9-10,14-17,20-21H,3-8H2,1-2H3/t14-,15+,16+,17+,19+/m1/s1	1-Methylestradiol	Cc1cc(O)cc2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3c12				kegg	C15315;	;formula	C19H26O2
chebi:98284				2-[(2R,3R,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		UDMIDSQAUXVXMN-LRYKZCBQSA-N	InChI=1S/C24H27N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-11,15,18-19,22,28H,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18+,19-,22+/m1/s1	453.489	C24H27N3O6	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4				lincs	LSM-9663;	;formula	C24H27N3O6
chebi:119130				2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-N-(2-pyridin-4-ylethyl)acetamide		ZJAQJJRCHWWGEL-OTWHNJEPSA-N	C1C[C@H]([C@@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)CN3CCOCC3	C21H32N4O5	InChI=1S/C21H32N4O5/c26-15-19-18(24-21(28)14-25-9-11-29-12-10-25)2-1-17(30-19)13-20(27)23-8-5-16-3-6-22-7-4-16/h3-4,6-7,17-19,26H,1-2,5,8-15H2,(H,23,27)(H,24,28)/t17-,18+,19-/m0/s1	420.503		chebi:22475		lincs	LSM-30579;	;formula	C21H32N4O5
chebi:15809		chebi:23885	chebi:14194	chebi:4694	chebi:14201		dolichyl D-mannosyl phosphate		Dolichyl D-mannosyl phosphate	Dolichyl phosphate D-mannose	(C5H8)nC26H47O9P	alpha-{4-[hydroxy(D-mannopyranosyloxy)phosphoryloxy]-2-methylbutyl}-omega-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]poly[(2Z)-2-methylbut-2-ene-1,4-diyl]		chebi:23875	chebi:26185		kegg	G10617	C03862;	;formula	(C5H8)nC26H47O9P
chebi:95516				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide		461.576	YNLPQPKWJFYZTR-FVJLSDCUSA-N	InChI=1S/C23H31N3O5S/c1-15-6-8-18(9-7-15)19-10-20-22(24-11-19)31-21(13-25(4)32(5,29)30)16(2)12-26(23(20)28)17(3)14-27/h6-11,16-17,21,27H,12-14H2,1-5H3/t16-,17+,21-/m0/s1	C23H31N3O5S	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO				lincs	LSM-6895;	;formula	C23H31N3O5S
chebi:65667				crambescidin 826		FIZFMEDRNMJYPL-XMXBVVCASA-N	827.19060	C47H82N6O6	18-[(4-amino-4-oxobutyl)(3-aminopropyl)amino]-18-oxooctadecyl (2R,2a'S,3'R,4'S,6''S,7R,8a'R)-7-ethyl-6''-methyl-1',2',2a',3',3'',4,4'',5'',6'',7,8',8a'-dodecahydro-3H,6'H-dispiro[oxepine-2,7'-[5,6,8b] triazaacenaphthylene-4',2''-pyran]-3'-carboxylate	[H][C@]12CC[C@]3([H])[C@H](C(=O)OCCCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCC(N)=O)[C@]4(CCC[C@@H](C)O4)N=C(N[C@]4(CCC=C[C@H](CC)O4)C1)N23	InChI=1S/C47H82N6O6/c1-3-39-25-18-19-30-46(59-39)36-38-28-29-40-43(47(31-21-24-37(2)58-47)51-45(50-46)53(38)40)44(56)57-35-20-16-14-12-10-8-6-4-5-7-9-11-13-15-17-27-42(55)52(34-23-32-48)33-22-26-41(49)54/h18,25,37-40,43H,3-17,19-24,26-36,48H2,1-2H3,(H2,49,54)(H,50,51)/t37-,38+,39+,40-,43-,46+,47-/m1/s1		chebi:33308	chebi:29347		chemspider	10223863;	;reaxys	9835644;	;formula	C47H82N6O6;	;pmid	14640525
chebi:100267				(2R,3R,4R)-1-[cyclopropyl(oxo)methyl]-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		InChI=1S/C22H24N2O3/c23-13-18-20(19(14-25)24(18)21(26)17-7-8-17)16-5-3-15(4-6-16)9-12-22(27)10-1-2-11-22/h3-6,17-20,25,27H,1-2,7-8,10-11,14H2/t18-,19-,20+/m0/s1	PBPFKUQGSPUXQC-SLFFLAALSA-N	C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)C4CC4)CO)O	C22H24N2O3	364.438				lincs	LSM-11642;	;formula	C22H24N2O3
chebi:111957				N-[(5S,6S,9R)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2,2,2-trifluoroethanesulfonamide		C27H32F3N3O8S	615.621	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4	InChI=1S/C27H32F3N3O8S/c1-16-11-33(25(34)18-5-8-21-23(9-18)41-15-40-21)17(2)13-39-22-10-19(31-42(36,37)14-27(28,29)30)6-7-20(22)26(35)32(3)12-24(16)38-4/h5-10,16-17,24,31H,11-15H2,1-4H3/t16-,17+,24+/m0/s1	IFTYRDLVJFCQIR-OBWXTZQISA-N		chebi:24995		lincs	LSM-23370;	;formula	C27H32F3N3O8S
chebi:37865				OS-thioperoxol		OS-thioperoxol	HOSR	OS-thioperoxols				formula	HOSR
chebi:130876				LSM-42425		KBGVHZBKJITMSF-IJGBCQEOSA-N	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21-,22+,23-/m0/s1	C25H35N3O6	C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C)OC	473.563		chebi:24995		lincs	LSM-42425;	;formula	C25H35N3O6
chebi:91550				4-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indole-2-carboxylic acid propan-2-yl ester		CC(C)OC(=O)C1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)O	InChI=1S/C19H28N2O4/c1-12(2)25-18(23)16-9-14-15(21-16)7-6-8-17(14)24-11-13(22)10-20-19(3,4)5/h6-9,12-13,20-22H,10-11H2,1-5H3	SJYFDORQYYEJLB-UHFFFAOYSA-N	348.437	C19H28N2O4		chebi:46867		lincs	LSM-1340;	;formula	C19H28N2O4
chebi:78961				ascr#23		C[C@H](CCCCCCCCC\\C=C\\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	(2E,13R)-13-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]tetradec-2-enoic acid	13R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-tetradecenoic acid	372.49620	VZEGHYGOTDETNP-VKEQHCKMSA-N	InChI=1S/C20H36O6/c1-15(25-20-18(22)14-17(21)16(2)26-20)12-10-8-6-4-3-5-7-9-11-13-19(23)24/h11,13,15-18,20-22H,3-10,12,14H2,1-2H3,(H,23,24)/b13-11+/t15-,16+,17-,18-,20-/m1/s1	C20H36O6		chebi:79020		smid	ascr%2323%0D;	;cas	1355681-61-6;	;pmid	19174521	22239548;	;formula	C20H36O6;	;reaxys	22233422
chebi:32219				Thonzylamine hydrochloride		C16H22N4O.HCl	Thonzylamine hydrochloride				cas	63-56-9;	;kegg	D01801;	;formula	C16H22N4O.HCl
chebi:123188				N-butyl-1H-benzimidazol-2-amine		OKKUCNXCFWODOE-UHFFFAOYSA-N	CCCCNC1=NC2=CC=CC=C2N1	InChI=1S/C11H15N3/c1-2-3-8-12-11-13-9-6-4-5-7-10(9)14-11/h4-7H,2-3,8H2,1H3,(H2,12,13,14)	189.257	C11H15N3				lincs	LSM-34630;	;formula	C11H15N3
chebi:122046				[3-methyl-4-(3-methylphenyl)-1-piperazinyl]-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-4-piperidinyl]methanone		PJMXWGYUYMLFCR-UHFFFAOYSA-N	CC1CN(CCN1C2=CC=CC(=C2)C)C(=O)C3CCN(CC3)C4=NC=NC5=C4N=C6N5CCCCC6	InChI=1S/C28H37N7O/c1-20-7-6-8-23(17-20)34-16-15-33(18-21(34)2)28(36)22-10-13-32(14-11-22)26-25-27(30-19-29-26)35-12-5-3-4-9-24(35)31-25/h6-8,17,19,21-22H,3-5,9-16,18H2,1-2H3	C28H37N7O	487.641				lincs	LSM-33489;	;formula	C28H37N7O
chebi:126018				(1R,2aS,8bS)-N-(4-chlorophenyl)-2-[cyclopropyl(oxo)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		GOAOGPBEIKPTBG-AABGKKOBSA-N	C22H22ClN3O3	InChI=1S/C22H22ClN3O3/c23-14-7-9-15(10-8-14)24-22(29)25-11-18-20(16-3-1-2-4-17(16)25)19(12-27)26(18)21(28)13-5-6-13/h1-4,7-10,13,18-20,27H,5-6,11-12H2,(H,24,29)/t18-,19+,20+/m1/s1	C1CC1C(=O)N2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@@H]2CO)C(=O)NC5=CC=C(C=C5)Cl	411.882				lincs	LSM-37585;	;formula	C22H22ClN3O3
chebi:88022				alpha-mycolate type-3 (V)		(Z)-Delta-(Z)-cyclopropyl-alpha-mycolate	(CH2)l.(CH2)m.(CH2)n.(CH2)p.C10H15O3	0.0		chebi:25436		pmid	22659327	12055308;	;formula	(CH2)l.(CH2)m.(CH2)n.(CH2)p.C10H15O3
chebi:21482				N-(dioxindole-3-acetyl)-L-aspartic acid		N-(dioxindole-3-acetyl)-L-aspartic acid		chebi:38459		formula	
chebi:37479				1,4,5,8-tetrahydroxyanthraquinone		1,4,5,8-tetrahydroxy-9,10-anthracenedione	1,4,5,8-tetrahydroxyanthraquinone	1,4,5,8-tetrahydroxy-9,10-anthraquinone	InChI=1S/C14H8O6/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,15-18H	1,4,5,8-tetrahydroxyanthracene-9,10-dione	SOGCSKLTQHBFLP-UHFFFAOYSA-N	Oc1ccc(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c12	1,4,5,8-Tetrahydroxyanthrachinon	272.20972	1,4,5,8-leucotetraoxyanthraquinone	C14H8O6		chebi:37496		cas	81-60-7;	;beilstein	2154564;	;gmelin	262330;	;formula	C14H8O6
chebi:85473				O-methylmalonyl-L-carnitine		InChI=1S/C11H19NO6/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16)/t7?,8-/m1/s1	XROYFEWIXXCPAW-BRFYHDHCSA-N	(3R)-3-[(2-carboxypropanoyl)oxy]-4-(trimethylazaniumyl)butanoate	CC(C(O)=O)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	C11H19NO6	261.27170		chebi:75659		hmdb	HMDB13133;	;formula	C11H19NO6
chebi:100390				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]ethyl]-3-oxanyl]-3-pyridinecarboxamide		C1C[C@H]([C@@H](O[C@H]1CCNC(=O)NC2=CC=C(C=C2)C(F)(F)F)CO)NC(=O)C3=CN=CC=C3	466.454	C22H25F3N4O4	JHFKDWZHMFMOKL-QRVBRYPASA-N	InChI=1S/C22H25F3N4O4/c23-22(24,25)15-3-5-16(6-4-15)28-21(32)27-11-9-17-7-8-18(19(13-30)33-17)29-20(31)14-2-1-10-26-12-14/h1-6,10,12,17-19,30H,7-9,11,13H2,(H,29,31)(H2,27,28,32)/t17-,18-,19+/m1/s1				lincs	LSM-11765;	;formula	C22H25F3N4O4
chebi:130987				LSM-42535		GUCNCJYSBNWKMH-GIFXNVAJSA-N	C25H31N3O2	InChI=1S/C25H31N3O2/c1-2-6-19-8-10-21(11-9-19)25-22-17-27(13-3-4-14-28(22)23(25)18-29)24(30)15-20-7-5-12-26-16-20/h2,5-12,16,22-23,25,29H,3-4,13-15,17-18H2,1H3/t22-,23+,25-/m1/s1	CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CN=CC=C4	405.533				lincs	LSM-42535;	;formula	C25H31N3O2
chebi:77315				spectinomycin(2+)		C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O	spectinomycin dication	UNFWWIHTNXNPBV-WXKVUWSESA-P	InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/p+2/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1	C14H26N2O7	(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-N,N',2-trimethyl-4-oxodecahydro-2H-pyrano[2,3-b][1,4]benzodioxine-6,8-diaminium	334.36430				formula	C14H26N2O7
chebi:105777				3-methoxy-N-[[2-(1-pyrrolidinyl)anilino]-sulfanylidenemethyl]benzamide		C19H21N3O2S	YQJXMBLPZUBEAU-UHFFFAOYSA-N	355.456	COC1=CC=CC(=C1)C(=O)NC(=S)NC2=CC=CC=C2N3CCCC3	InChI=1S/C19H21N3O2S/c1-24-15-8-6-7-14(13-15)18(23)21-19(25)20-16-9-2-3-10-17(16)22-11-4-5-12-22/h2-3,6-10,13H,4-5,11-12H2,1H3,(H2,20,21,23,25)				lincs	LSM-17139;	;formula	C19H21N3O2S
chebi:58426				N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide(2-)		O[C@H]1[C@@H](O)C(NC(=O)CNC=O)O[C@@H]1COP([O-])([O-])=O	312.17060	InChI=1S/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/p-2/t4-,6-,7-,8?/m1/s1	N-(N-formylglycyl)-5-O-phosphonato-D-ribofuranosylamine	C8H13N2O9P	VDXLUNDMVKSKHO-ZRTZXPPTSA-L				formula	C8H13N2O9P
chebi:70226				Glucodichotomine B		InChI=1S/C20H22N2O9/c23-6-12(30-20-18(27)17(26)16(25)13(7-24)31-20)15-14-9(5-11(22-15)19(28)29)8-3-1-2-4-10(8)21-14/h1-5,12-13,16-18,20-21,23-27H,6-7H2,(H,28,29)/t12-,13+,16+,17-,18+,20+/m0/s1	C20H22N2O9	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H](CO)c1nc(cc2c3ccccc3[nH]c12)C(O)=O	WQKKQBMRVKDLBP-GOPHKZMVSA-N	434.39670				pmid	21090796;	;formula	C20H22N2O9
chebi:107361				N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-[methyl-(phenylmethyl)sulfamoyl]benzamide		InChI=1S/C20H20N4O4S/c1-24(13-14-5-3-2-4-6-14)29(26,27)17-11-9-15(10-12-17)18(25)21-20-23-22-19(28-20)16-7-8-16/h2-6,9-12,16H,7-8,13H2,1H3,(H,21,23,25)	CN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=NN=C(O3)C4CC4	ZFBGQOLXKQLHAG-UHFFFAOYSA-N	C20H20N4O4S	412.464		chebi:35358		lincs	LSM-18715;	;formula	C20H20N4O4S
chebi:82848				1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)		CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	C42H80O13P2	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)	855.02430	PGP(18:1/18:1)	PGP(18:1w9/18:1w9)	InChI=1S/C42H80O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43H,3-16,21-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b19-17-,20-18-/t39-,40+/m0/s1	PGP(18:1(9Z)/18:1(9Z))	PGP(18:1n9/18:1n9)	PGP(36:2)	(9Z,21R,27S)-24,27,30,30-tetrahydroxy-24,30-dioxido-18-oxo-19,23,25,29-tetraoxa-24lambda(5),30lambda(5)-diphosphatriacont-9-en-21-yl (9Z)-octadec-9-enoate	FRKGQUQUVYQCIV-SQYFZQSCSA-N		chebi:37393		hmdb	HMDB13536;	;formula	C42H80O13P2
chebi:1784				biphenyl-4-amine		[1,1'-biphenyl]-4-amine	p-biphenylamine	C12H11N	Nc1ccc(cc1)-c1ccccc1	InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2	p-phenylaniline	p-aminodiphenyl	169.22248	4-Aminobiphenyl	p-xenylamine	4-amino-1,1'-biphenyl	biphenyl-4-ylamine	DMVOXQPQNTYEKQ-UHFFFAOYSA-N	4-biphenylamine	paraaminodiphenyl	4-aminodiphenyl		chebi:22496		wikipedia	4-Aminobiphenyl;	;beilstein	386533;	;kegg	C10998;	;hmdb	HMDB13195;	;gmelin	365629;	;formula	C12H11N;	;cas	92-67-1;	;pmid	15880493	12778203	20433335	841184	8847111;	;reaxys	386533
chebi:108646				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		XOTYHNIEAMYTDW-GDZNZVCISA-N	399.507	C18H29N3O5S	InChI=1S/C18H29N3O5S/c1-12-10-21(13(2)11-22)18(23)8-14-7-15(20-27(4,24)25)5-6-16(14)26-17(12)9-19-3/h5-7,12-13,17,19-20,22H,8-11H2,1-4H3/t12-,13-,17+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CNC)[C@@H](C)CO		chebi:35358		lincs	LSM-20045;	;formula	C18H29N3O5S
chebi:127497				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	InChI=1S/C31H41F3N4O5/c1-21-17-38(22(2)20-39)30(41)26-16-25(35-29(40)10-11-37-12-14-42-15-13-37)8-9-27(26)43-28(21)19-36(3)18-23-4-6-24(7-5-23)31(32,33)34/h4-9,16,21-22,28,39H,10-15,17-20H2,1-3H3,(H,35,40)/t21-,22+,28+/m0/s1	FBDVMTHRQHSDLA-PFPZSTESSA-N	C31H41F3N4O5	606.677				lincs	LSM-39055;	;formula	C31H41F3N4O5
chebi:81715				Thiamine disulfide		C\\C(N(Cc1cnc(C)nc1N)C=O)=C(\\CCO)SS\\C(CCO)=C(/C)N(Cc1cnc(C)nc1N)C=O	C24H34N8O4S2	562.70800	InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)/b21-15+,22-16+	GFEGEDUIIYDMOX-YHARCJFQSA-N				kegg	D03299	C18377;	;formula	C24H34N8O4S2
chebi:3306				calcitonin		Salmon calcitonin-(1-32)	3431.85300	Salmon calcitonin	Cibacalcin	C145H240N44O48S2	N-{[(4R,7S,10S,13S,16S,19S,22R)-22-amino-16-(2-amino-2-oxoethyl)-7-[(1R)-1-hydroxyethyl]-10,19-bis(hydroxymethyl)-13-isobutyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-4-yl]carbonyl}-L-valyl-L-leucylglycyl-L-lysyl-L-leucyl-L-seryl-L-glutaminyl-L-alpha-glutamyl-L-leucyl-L-histidyl-L-lysyl-L-leucyl-L-glutaminyl-L-threonyl-L-tyrosyl-L-prolyl-L-arginyl-L-threonyl-L-asparaginyl-L-threonylglycyl-L-serylglycyl-L-threonyl-L-prolinamide	Calcitonin	calcitonin	Thyrocalcitonin (salmon)	CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(N)=O	cyclo-[Cys-Ser-Asn-Leu-Ser-Thr-Cys]-Val-Leu-Gly-Lys-Leu-Ser-Gln-Glu-Leu-His-Lys-Leu-Gln-Thr-Tyr-Pro-Arg-Thr-Asn-Thr-Gly-Ser-Gly-Thr-Pro-NH2	Calcitonin, salmon	BBBFJLBPOGFECG-VJVYQDLKSA-N	Salmotonin	InChI=1S/C145H240N44O48S2/c1-65(2)45-86(175-139(232)110(70(11)12)183-136(229)99-63-239-238-62-79(148)117(210)178-96(59-191)134(227)174-92(52-104(151)202)131(224)172-90(49-69(9)10)129(222)180-98(61-193)135(228)187-114(74(16)197)142(235)181-99)118(211)158-55-106(204)162-80(25-18-20-40-146)120(213)169-89(48-68(7)8)128(221)179-97(60-192)133(226)167-83(34-37-102(149)200)122(215)165-85(36-39-109(207)208)123(216)171-88(47-67(5)6)127(220)173-91(51-77-54-156-64-161-77)130(223)164-81(26-19-21-41-147)121(214)170-87(46-66(3)4)126(219)166-84(35-38-103(150)201)125(218)186-113(73(15)196)141(234)177-94(50-76-30-32-78(199)33-31-76)143(236)189-44-24-29-101(189)137(230)168-82(27-22-42-157-145(154)155)124(217)185-112(72(14)195)140(233)176-93(53-105(152)203)132(225)184-111(71(13)194)138(231)160-56-107(205)163-95(58-190)119(212)159-57-108(206)182-115(75(17)198)144(237)188-43-23-28-100(188)116(153)209/h30-33,54,64-75,79-101,110-115,190-199H,18-29,34-53,55-63,146-148H2,1-17H3,(H2,149,200)(H2,150,201)(H2,151,202)(H2,152,203)(H2,153,209)(H,156,161)(H,158,211)(H,159,212)(H,160,231)(H,162,204)(H,163,205)(H,164,223)(H,165,215)(H,166,219)(H,167,226)(H,168,230)(H,169,213)(H,170,214)(H,171,216)(H,172,224)(H,173,220)(H,174,227)(H,175,232)(H,176,233)(H,177,234)(H,178,210)(H,179,221)(H,180,222)(H,181,235)(H,182,206)(H,183,229)(H,184,225)(H,185,217)(H,186,218)(H,187,228)(H,207,208)(H4,154,155,157)/t71-,72-,73-,74-,75-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,110+,111+,112+,113+,114+,115+/m1/s1		chebi:24533	chebi:15841	chebi:25905		wikipedia	Calcitonin;	;kegg	D00249	C06865;	;formula	C145H240N44O48S2;	;cas	47931-85-1	9007-12-9;	;drugbank	DB00017;	;reaxys	8186880
chebi:32392				(15Z)-tetracosenoate		cis-15-tetracosenoate	InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/p-1/b10-9-	nervonate	365.61290	(Z)-tetracos-15-enoate	cis-Delta(15)-tetracosenoate	GWHCXVQVJPWHRF-KTKRTIGZSA-M	(15Z)-tetracosenoate	(Z)-15-tetracosenoate	(15Z)-tetracos-15-enoate	CCCCCCCC\\C=C/CCCCCCCCCCCCCC([O-])=O	C24H45O2		chebi:78068	chebi:2580	chebi:58950	chebi:59203		reaxys	6276747;	;formula	C24H45O2
chebi:102030				(R)-talarozole		SNFYYXUGUBUECJ-HXUWFJFHSA-N	377.508	N-{4-[(1R)-2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine	InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)/t20-/m1/s1	C21H23N5S	C1=C(C=CC(=C1)[C@@H](C(CC)CC)N2C=NC=N2)NC=3SC4=C(N3)C=CC=C4		chebi:102167		cas	870093-23-5;	;reaxys	10701600;	;formula	C21H23N5S
chebi:100525				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide		C19H30N4O4S	InChI=1S/C19H30N4O4S/c24-13-16-15(21-17(25)6-10-23-8-2-1-3-9-23)5-4-14(27-16)12-18(26)22-19-20-7-11-28-19/h7,11,14-16,24H,1-6,8-10,12-13H2,(H,21,25)(H,20,22,26)/t14-,15-,16+/m0/s1	IZCYNDJXNVTGPG-HRCADAONSA-N	410.533	C1CCN(CC1)CCC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3				lincs	LSM-11899;	;formula	C19H30N4O4S
chebi:91091				CHIR 99021		InChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32)	CHIR-911	6-[(2-{[4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino}ethyl)amino]pyridine-3-carbonitrile	AQGNHMOJWBZFQQ-UHFFFAOYSA-N	CHIR99021	465.339	CT-99021	N1=C(C=CC(=C1)C#N)NCCNC2=NC=C(C(=N2)C3=CC=C(C=C3Cl)Cl)C4=NC=C(N4)C	CHIR-99021	6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile	C22H18Cl2N8		chebi:23697	chebi:23438		cas	252917-06-9;	;lincs	LSM-1181;	;reaxys	25763160;	;formula	C22H18Cl2N8;	;pmid	26565809
chebi:33689				hydridohelium		helium hydride	VFSHXFTVUHSLHV-UHFFFAOYSA-N	InChI=1S/HHe/h1H	[He][H]	hydridohelium	5.01054	HHe				gmelin	1;	;formula	HHe
chebi:93492				6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione		C8H4N4O6	InChI=1S/C8H4N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H,(H,9,13)(H,10,14)	RWVIMCIPOAXUDG-UHFFFAOYSA-N	C1=C2C(=CC(=C1[N+](=O)[O-])[N+](=O)[O-])NC(=O)C(=O)N2	252.141				lincs	LSM-3911;	;formula	C8H4N4O6
chebi:85838				CDP-1-stearoyl-2-linoleoyl-sn-glycerol		1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-cytidine-5'-diphosphate	CDP-DG(18:0/18:2n6)	1-Stearoyl-2-linoleoyl-sn-glycero-3-cytidine-5'-diphosphate	5'-O-[hydroxy({hydroxy[(2R)-2-{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)phosphoryl]cytidine	1-Octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-CDP	InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h12,14,18,20,35-36,40-41,45-47,54-55H,3-11,13,15-17,19,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b14-12-,20-18-/t40-,41-,45-,46-,47-/m1/s1	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	CDP-Diacylglycerol(18:0/18:2w6)	CDP-Diacylglycerol(36:2)	CDP-DG(36:2)	1006.14710	CDP-DG(18:0/18:2w6)	CDP-DG(18:0/18:2)	CDP-Diacylglycerol(18:0/18:2)	SNJNNEXFHIDAJU-MIHVACCRSA-N	CDP-DG(18:0/18:2(9Z,12Z))	C48H85N3O15P2	CDP-Diacylglycerol(18:0/18:2n6)		chebi:17962		hmdb	HMDB06981;	;formula	C48H85N3O15P2
chebi:78700				9-oxononanoic acid		C9H16O3	OC(=O)CCCCCCCC=O	InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)	9-oxononanoic acid	172.22150	8-formyloctanoic acid	WLGDDELKYAWBBL-UHFFFAOYSA-N	9-ketononanoic acid		chebi:26643	chebi:59554	chebi:76328		cas	2553-17-5;	;kegg	C16322;	;formula	C9H16O3;	;lipid_maps_instance	LMFA01060160;	;agr	IND86044529;	;metacyc	CPD-8686;	;pmid	2892534	23934656	23704812;	;reaxys	1762686
chebi:93423				6-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-4-quinazolinamine		InChI=1S/C19H17N3O2/c1-2-12(1)9-20-19-15-7-13(3-5-16(15)21-10-22-19)14-4-6-17-18(8-14)24-11-23-17/h3-8,10,12H,1-2,9,11H2,(H,20,21,22)	C19H17N3O2	SJIKRFDEDZMKSG-UHFFFAOYSA-N	C1CC1CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5	319.358				lincs	LSM-3821;	;formula	C19H17N3O2
chebi:110465				2-[(1S,3R,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C22H23FN2O6	InChI=1S/C22H23FN2O6/c1-29-20(27)10-13-9-15-14-8-12(6-7-18(14)31-21(15)19(11-26)30-13)24-22(28)25-17-5-3-2-4-16(17)23/h2-8,13,15,19,21,26H,9-11H2,1H3,(H2,24,25,28)/t13-,15-,19+,21+/m1/s1	430.427	YVFPRJXGACQPOR-WAXPWZKESA-N	COC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4F				lincs	LSM-21912;	;formula	C22H23FN2O6
chebi:107734				N-[3-[(2-bromo-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]-4-fluorobenzamide		WDFSMCAXGPFCAW-UHFFFAOYSA-N	InChI=1S/C21H18BrFN2O4S/c1-13-3-9-17(22)18(11-13)25-30(27,28)20-12-16(8-10-19(20)29-2)24-21(26)14-4-6-15(23)7-5-14/h3-12,25H,1-2H3,(H,24,26)	493.347	C21H18BrFN2O4S	CC1=CC(=C(C=C1)Br)NS(=O)(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)OC		chebi:22702		lincs	LSM-19112;	;formula	C21H18BrFN2O4S
chebi:29173		chebi:15182	chebi:10686		tRNA(Met)		C15H21N5O10PR(C5H8O6PR)n	tRNA(Met)	transfer RNA-Met	methionine tRNA		chebi:17843		kegg	C01647;	;formula	C15H21N5O10PR(C5H8O6PR)n
chebi:15859		chebi:12496	chebi:44316	chebi:21688	chebi:7257		N-carbamoyl-L-aspartic acid		N-carbamoyl-S-aspartic acid	N-Carbamoyl-L-aspartate	N-carbamoyl-L-aspartic acid	C5H8N2O5	Carbamyl-L-aspartic acid	N-(aminocarbonyl)-L-aspartic acid	176.12740	NC(=O)N[C@@H](CC(O)=O)C(O)=O	InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1	carbamyl-L-aspartic acid	N-CARBAMOYL-L-ASPARTATE	L-ureidosuccinic acid	HLKXYZVTANABHZ-REOHCLBHSA-N		chebi:64850		wikipedia	Carbamoyl_aspartic_acid;	;beilstein	1726860;	;pdbechem	NCD;	;kegg	C00438;	;hmdb	HMDB00828;	;formula	C5H8N2O5;	;cas	13184-27-5;	;drugbank	DB04252;	;reaxys	1726860;	;knapsack	C00007265;	;pmid	17439666
chebi:60132				ammonium hexachloroiridate		InChI=1S/6ClH.Ir.2H3N/h6*1H;;2*1H3/q;;;;;;+4;;/p-4	Cl6H8IrN2	441.01200	Diammonium hexachloroiridate(2-)	Diammonium hexachloroiridate	[NH4+].[NH4+].Cl[Ir--](Cl)(Cl)(Cl)(Cl)Cl	Diammonium iridium hexachloride	LWNOUTCTZQNGEN-UHFFFAOYSA-J	Ammonium hexachloroiridate(IV)	ammonium hexachloridoiridate(2-)	ammonium hexachloridoiridate(IV)	Ammonium chloroiridate				cas	16940-92-4;	;gmelin	139040;	;pmid	3122607;	;formula	Cl6H8IrN2
chebi:115986				N-[(5S,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		InChI=1S/C22H33N3O6/c1-14-10-25(16(3)26)15(2)12-31-19-9-17(23-21(27)13-29-5)7-8-18(19)22(28)24(4)11-20(14)30-6/h7-9,14-15,20H,10-13H2,1-6H3,(H,23,27)/t14-,15+,20+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C	XSLDIBSITHUXPL-BXTJHSDWSA-N	C22H33N3O6	435.515		chebi:24995		lincs	LSM-27442;	;formula	C22H33N3O6
chebi:48462				5-deoxy-alpha-D-ribose 1-phosphate		5-deoxy-1-O-phosphono-alpha-D-ribofuranose	C5H11O7P	XXQFKXPJJNBLSU-TXICZTDVSA-N	C[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O	5-Deoxyribose-1-phosphate	5-deoxy-alpha-D-ribofuranose 1-(dihydrogen phosphate)	5-Deoxy-alpha-D-ribose-1-phosphate	InChI=1S/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/t2-,3-,4-,5-/m1/s1	214.11040				cas	72448-60-3;	;beilstein	8320055;	;kegg	C16637;	;reaxys	8320055;	;formula	C5H11O7P
chebi:72437				phosphatidylcholine 44:1-OH		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	C52H102NO9P	GPCho(44:1-OH)	PC 44:1-OH	phosphatidylcholine(44:1-OH)	PC(44:1-OH)		chebi:57643		formula	C52H102NO9P
chebi:125835				[(1R)-1'-(cyclopentylmethyl)-7-methoxy-9-methyl-2-(2-thiazolylmethyl)-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		InChI=1S/C28H38N4O2S/c1-30-23-15-21(34-2)7-8-22(23)26-27(30)24(18-33)32(17-25-29-11-14-35-25)19-28(26)9-12-31(13-10-28)16-20-5-3-4-6-20/h7-8,11,14-15,20,24,33H,3-6,9-10,12-13,16-19H2,1-2H3/t24-/m0/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)CC5CCCC5)CC6=NC=CS6)CO	C28H38N4O2S	494.694	UGBPHJATYLNCTN-DEOSSOPVSA-N				lincs	LSM-37402;	;formula	C28H38N4O2S
chebi:122930				2-[(1R,3R,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		InChI=1S/C34H32FN3O6/c35-28-8-4-5-9-29(28)38-34(41)37-22-12-15-30-26(16-22)27-17-25(43-31(20-39)33(27)44-30)18-32(40)36-19-21-10-13-24(14-11-21)42-23-6-2-1-3-7-23/h1-16,25,27,31,33,39H,17-20H2,(H,36,40)(H2,37,38,41)/t25-,27-,31-,33+/m1/s1	597.634	C34H32FN3O6	DKMWIPSTNBBBEH-OJWGAMAXSA-N	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6		chebi:35618		lincs	LSM-34373;	;formula	C34H32FN3O6
chebi:130325				(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-8-(3-pyridinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C23H32N4O3/c1-5-9-26(4)14-21-16(2)13-27(17(3)15-28)23(29)20-10-19(12-25-22(20)30-21)18-7-6-8-24-11-18/h6-8,10-12,16-17,21,28H,5,9,13-15H2,1-4H3/t16-,17-,21+/m1/s1	BPESNTJMOWBTKP-LZJOCLMNSA-N	CCCN(C)C[C@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CN=CC=C3)[C@H](C)CO)C	C23H32N4O3	412.526				lincs	LSM-41874;	;formula	C23H32N4O3
chebi:127583				4-[[[(2R,3R)-8-[[4-(dimethylamino)-1-oxobutyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@@H](C)CO	NGHZCWRCBPRMGW-BUEREQSYSA-N	554.679	C30H42N4O6	InChI=1S/C30H42N4O6/c1-20-16-34(21(2)19-35)29(37)25-15-24(31-28(36)7-6-14-32(3)4)12-13-26(25)40-27(20)18-33(5)17-22-8-10-23(11-9-22)30(38)39/h8-13,15,20-21,27,35H,6-7,14,16-19H2,1-5H3,(H,31,36)(H,38,39)/t20-,21+,27+/m1/s1		chebi:22723		lincs	LSM-39140;	;formula	C30H42N4O6
chebi:122538				2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		484.589	C26H36N4O5	MONOFYZVTFTEBW-YDIMBITNSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3	InChI=1S/C26H36N4O5/c1-18-13-30(14-20-7-6-10-27-12-20)19(2)16-35-23-11-21(28-25(31)17-33-4)8-9-22(23)26(32)29(3)15-24(18)34-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,28,31)/t18-,19+,24-/m1/s1		chebi:24995		lincs	LSM-33981;	;formula	C26H36N4O5
chebi:29708				Zinc gluconate		Zinc gluconate	2C6H11O7.Zn				cas	4468-02-4;	;kegg	D02390;	;formula	2C6H11O7.Zn
chebi:61803				Galp-alpha-(1->4)-GlcpNAc		alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxyglucopyranose	Gal-alpha1,4-GlcNAc	alpha-D-galactosyl-(1->4)-N-acetylglucosamine	C14H25NO11	Gal-alpha-(1->4)-GlcNAc	Galpalpha(1->4)GlcpNAc	(Gal)1 (GlcNAc)1	2-(acetylamino)-2-deoxy-4-O-alpha-D-galactopyranosyl-D-glucopyranose	InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14-/m1/s1	KFEUJDWYNGMDBV-RQUKUCDMSA-N	383.34840	Galalpha(1->4)GlcNAc	2-acetamido-2-deoxy-4-O-alpha-D-galactopyranosyl-D-glucopyranose	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O				kegg	G02589;	;pmid	17991151	17006649;	;formula	C14H25NO11
chebi:9044				Savinin		352.338	CMJGAYUQSLJSCR-ULIPXBITSA-N	InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,6-8,14H,5,9-11H2/b15-6+/t14-/m0/s1	O=C1OC[C@H](Cc2ccc3OCOc3c2)\\C1=C/c1ccc2OCOc2c1	Savinin	C20H16O6				cas	493-95-8;	;kegg	C10880;	;knapsack	C00002624;	;formula	C20H16O6
chebi:131784				xestospongin C		(4aR,11R,12aS,16aS,23R,24aS)-icosahydro-2H,5H,12aH,14H-1,23:11,13-diethano[1,11]dioxacycloicosino[10,9-b:20,19-b']dipyridine	PQYOPBRFUUEHRC-HCKQMYSWSA-N	446.710	C28H50N2O2	Araguspongine E	Araguspongin E	[C@@]12(N3CC[C@H](O1)CCCCCC[C@H]4[C@@]5(O[C@H](CCCCCC[C@H]2CCC3)CCN5CCC4)[H])[H]	InChI=1S/C28H50N2O2/c1-3-7-15-25-17-21-30-20-10-14-24(28(30)31-25)12-6-2-4-8-16-26-18-22-29-19-9-13-23(11-5-1)27(29)32-26/h23-28H,1-22H2/t23-,24+,25-,26-,27+,28+/m1/s1				cas	88903-69-9;	;pmid	27031052	26912139	27062708	25580621	27038234	10821794;	;formula	C28H50N2O2;	;reaxys	7626600	9307275
chebi:90718				12-HETE(1-)		C(=C/C(C/C=C\\CCCCC)O)\\C=C/C/C=C\\CCCC(=O)[O-]	C20H31O3	InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+	(5Z,8Z,10E,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate	12-HETE	(5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoate	ZNHVWPKMFKADKW-VXBMJZGYSA-M	12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoate	319.459		chebi:62937	chebi:57560	chebi:131871		pmid	15364545	9675028;	;formula	C20H31O3
chebi:117999				N-[(2S,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		InChI=1S/C20H29FN2O6S/c21-15-1-4-17(5-2-15)30(26,27)22-10-7-16-3-6-18(19(13-24)29-16)23-20(25)14-8-11-28-12-9-14/h1-2,4-5,14,16,18-19,22,24H,3,6-13H2,(H,23,25)/t16-,18-,19-/m1/s1	444.519	C20H29FN2O6S	RRSRGJAXJRQFPD-BHIYHBOVSA-N	C1C[C@H]([C@H](O[C@H]1CCNS(=O)(=O)C2=CC=C(C=C2)F)CO)NC(=O)C3CCOCC3				lincs	LSM-29448;	;formula	C20H29FN2O6S
chebi:131002				N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylpropanamide		CCC(=O)N(C)C[C@@H]1[C@H]([C@@H](N1CC2=CN=CC=C2)CO)C3=CC=CC=C3	C21H27N3O2	353.459	InChI=1S/C21H27N3O2/c1-3-20(26)23(2)14-18-21(17-9-5-4-6-10-17)19(15-25)24(18)13-16-8-7-11-22-12-16/h4-12,18-19,21,25H,3,13-15H2,1-2H3/t18-,19+,21-/m1/s1	OEHPFRVUSMXHRW-SVFBPWRDSA-N				lincs	LSM-42550;	;formula	C21H27N3O2
chebi:123442				2-anilino-N-(4-methylphenyl)-2-phenylacetamide		C21H20N2O	316.397	CC1=CC=C(C=C1)NC(=O)C(C2=CC=CC=C2)NC3=CC=CC=C3	AASLYBMLLLNNCD-UHFFFAOYSA-N	InChI=1S/C21H20N2O/c1-16-12-14-19(15-13-16)23-21(24)20(17-8-4-2-5-9-17)22-18-10-6-3-7-11-18/h2-15,20,22H,1H3,(H,23,24)		chebi:22475		lincs	LSM-34884;	;formula	C21H20N2O
chebi:67645				(-)-(7R,8S)-guaiacylglycerol		(1R,2S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol	C10H14O5	COc1cc(ccc1O)[C@@H](O)[C@@H](O)CO	InChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3/t8-,10+/m0/s1	LSKFUSLVUZISST-WCBMZHEXSA-N	214.21520		chebi:53663		reaxys	2584149;	;formula	C10H14O5;	;pmid	21469695
chebi:32260				trilostane		trilostano	329.43332	3,17beta-dihydroxy-4alpha,5-epoxy-5alpha-androst-2-ene-2-carbonitrile	C20H27NO3	[H][C@@]12CC[C@@]34O[C@@H]3C(O)=C(C[C@]4(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])C#N	KVJXBPDAXMEYOA-CXANFOAXSA-N	trilostanum	trilostane	InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1				wikipedia	Trilostane;	;kegg	D01180;	;formula	C20H27NO3;	;patent	US3296255;	;cas	13647-35-3;	;drugbank	DB01108
chebi:122845				2-[(1R,3S,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	QPCDPRLGXJQWSH-BJSMQDGRSA-N	C29H30FN3O6	InChI=1S/C29H30FN3O6/c1-37-24-9-5-2-6-17(24)15-31-27(35)14-19-13-21-20-12-18(10-11-25(20)39-28(21)26(16-34)38-19)32-29(36)33-23-8-4-3-7-22(23)30/h2-12,19,21,26,28,34H,13-16H2,1H3,(H,31,35)(H2,32,33,36)/t19-,21-,26+,28+/m0/s1	535.565				lincs	LSM-34288;	;formula	C29H30FN3O6
chebi:106885				4-chloro-N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		596.180	InChI=1S/C29H42ClN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21-,22-,28+/m1/s1	C29H42ClN3O6S	GOBHPVUGCFRQAG-KUMFRPPMSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-18239;	;formula	C29H42ClN3O6S
chebi:109881				N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	InChI=1S/C30H37N3O5/c1-21-18-33(22(2)20-34)30(36)26-16-24(11-7-10-23-8-5-4-6-9-23)17-31-28(26)38-27(21)19-32(3)29(35)25-12-14-37-15-13-25/h4-6,8-9,16-17,21-22,25,27,34H,10,12-15,18-20H2,1-3H3/t21-,22-,27-/m1/s1	NEJWGONYBYROJQ-VHFRWLAGSA-N	C30H37N3O5	519.633		chebi:35618		lincs	LSM-21309;	;formula	C30H37N3O5
chebi:102950				(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-methoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		C35H36N4O4S	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCC5=CC=C(C=C5)OC	InChI=1S/C35H36N4O4S/c1-35(2,3)44(42)39-22-28-19-30(34(41)37-21-23-11-13-29(43-4)14-12-23)38-33(32(28)31(39)15-16-40)27-10-6-9-26(18-27)25-8-5-7-24(17-25)20-36/h5-14,17-19,31,40H,15-16,21-22H2,1-4H3,(H,37,41)/t31-,44-/m1/s1	608.752	NEVKZQRLDPRUMB-VRESAINUSA-N		chebi:18379		lincs	LSM-14296;	;formula	C35H36N4O4S
chebi:614				1-caffeoyl-beta-D-glucose		C15H18O9	WQSDYZZEIBAPIN-VBQORRLJSA-N	InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1	1-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranose	OC[C@H]1O[C@@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	342.29800		chebi:22798	chebi:36087		kegg	C10433;	;hmdb	HMDB36937;	;formula	C15H18O9;	;cas	14364-08-0;	;reaxys	1295557;	;knapsack	C00002718
chebi:128328				(8S,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		434.575	C26H34N4O2	C1CCC(C1)NC(=O)N2CCCCN3[C@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C5=CN=CC=C5	InChI=1S/C26H34N4O2/c31-18-24-25(20-11-9-19(10-12-20)21-6-5-13-27-16-21)23-17-29(14-3-4-15-30(23)24)26(32)28-22-7-1-2-8-22/h5-6,9-13,16,22-25,31H,1-4,7-8,14-15,17-18H2,(H,28,32)/t23-,24-,25+/m1/s1	RPTGGNGSRVNLFR-SDHSZQHLSA-N				lincs	LSM-39883;	;formula	C26H34N4O2
chebi:9397				tamoxifen citrate		[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CC\\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1	Tamoxin	FQZYTYWMLGAPFJ-OQKDUQJOSA-N	Tamoxan	trans-1-(p-beta-Dimethylaminoethoxyphenyl)-1,2-diphenylbut-1-ene citrate	2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate	Tamoxene	563.63812	Nolvadex	Kessar	Tamox	(Z)-2-(p-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethylamine citrate (1:1)	InChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;	Ethanamine, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl, (Z)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)	C26H29NO.C6H8O7				cas	54965-24-1;	;drugbank	DB00675;	;kegg	D00966;	;beilstein	5723042;	;formula	C26H29NO.C6H8O7
chebi:70352				Bussealin E		C18H18O6	FMAUKBYYDCNROF-UHFFFAOYSA-N	InChI=1S/C18H18O6/c1-21-14-10(19)7-8-5-4-6-9-12-11(8)15(14)24-16(12)18(23-3)17(22-2)13(9)20/h7,19-20H,4-6H2,1-3H3	9,10-dihydro-2,7-dihydroxy-3,5,6-trimethoxy-8Hcyclohepta[klm]dibenzofuran	330.33190	COc1c(O)c2CCCc3cc(O)c(OC)c4oc(c1OC)c2c34				pmid	20942441;	;formula	C18H18O6
chebi:80889				Picrasin A		Nigakilactone G	474.54340	InChI=1S/C26H34O8/c1-12-6-16(32-5)23(31)25(3)14(12)8-18-26(4)17(9-20(29)34-18)24(2,10-15(27)21(25)26)22(30)13-7-19(28)33-11-13/h6,12-15,17-18,21,27H,7-11H2,1-5H3/t12-,13-,14+,15-,17+,18-,21-,24-,25+,26-/m1/s1	C26H34O8	BIJFTRIMTHYJOV-QRWZCSJESA-N	COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@@](C)(C[C@@H](O)[C@@H]([C@@]34C)[C@@]2(C)C1=O)C(=O)[C@H]1COC(=O)C1				cas	27368-79-2;	;kegg	C17049;	;formula	C26H34O8
chebi:40444				9-(4-hydroxyphenyl)-2,7-phenanthroline		C18H12N2O	C=1C(=CC=C(C1)O)C=2C=C3C4=C(C=CC3=NC2)C=CN=C4	InChI=1S/C18H12N2O/c21-15-4-1-12(2-5-15)14-9-16-17-11-19-8-7-13(17)3-6-18(16)20-10-14/h1-11,21H	4-(2,7-phenanthrolin-9-yl)phenol	IUSSGTWHFMSCOY-UHFFFAOYSA-N	272.301				drugbank	DB03623;	;pdbechem	9HP;	;reaxys	15745351;	;formula	C18H12N2O
chebi:24654				hydroxy fatty acid		hydroxy fatty acids		chebi:35868	chebi:35366		formula	;	;pmid	18296335	6419288	8274032;	;lipid_maps_class	LMFA0105
chebi:41485				6-(1,3-dihydroxyisobutyl)thymine		CLCPDSJUXHDRGX-UHFFFAOYSA-N	InChI=1S/C9H14N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h6,12-13H,2-4H2,1H3,(H2,10,11,14,15)	C9H14N2O4	DHBT	6-[3-hydroxy-2-(hydroxymethyl)propyl]thymine	6-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4(1H,3H)-dione	214.21850	Cc1c(CC(CO)CO)[nH]c(=O)[nH]c1=O	6-[3-HYDROXY-2-(HYDROXYMETHYL)PROPYL]-5-METHYL-2,4(1H,3H)-PYRIMIDINEDIONE				pdbechem	CCV;	;reaxys	9918195;	;formula	C9H14N2O4;	;pmid	17193264
chebi:37534		chebi:8842	chebi:26553		ribitol 5-phosphate		ribitol 5-phosphates	Ribitol 5-phosphate	C5H13O8P	ribitol 5-phosphate				kegg	C02883;	;formula	C5H13O8P
chebi:110323				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		C23H28N2O7S	476.545	COC1=CC=C(C=C1)CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C	QYXXDFPSNSEWLS-RAKJYXHLSA-N	InChI=1S/C23H28N2O7S/c1-30-16-6-3-14(4-7-16)12-24-22(27)11-17-10-19-18-9-15(25-33(2,28)29)5-8-20(18)32-23(19)21(13-26)31-17/h3-9,17,19,21,23,25-26H,10-13H2,1-2H3,(H,24,27)/t17-,19-,21-,23+/m0/s1		chebi:35358		lincs	LSM-21772;	;formula	C23H28N2O7S
chebi:122972				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		C18H26N2O7S	InChI=1S/C18H26N2O7S/c1-25-6-5-19-17(22)9-12-8-14-13-7-11(20-28(2,23)24)3-4-15(13)27-18(14)16(10-21)26-12/h3-4,7,12,14,16,18,20-21H,5-6,8-10H2,1-2H3,(H,19,22)/t12-,14-,16+,18+/m1/s1	NJJKNLQQLZQTIZ-CAGXHZNZSA-N	COCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	414.475		chebi:35358		lincs	LSM-34415;	;formula	C18H26N2O7S
chebi:70073				Corynantheidine		NMLUOJBSAYAYEM-QALMDFCDSA-N	368.46930	[H][C@@]1(C[C@]2([H])N(CCc3c2[nH]c2ccccc32)C[C@H]1CC)C(=C/OC)\\C(=O)OC	C22H28N2O3	methyl(E)-2-[(2S,3S,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate	InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17+,20+/m1/s1				cas	23407-35-4;	;pmid	21070010;	;formula	C22H28N2O3
chebi:59968				1-(5-carboxypentyl)pyrraline		239.26770	6-[2-formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]hexanoic acid	C12H17NO4	carboxypentyl pyrraline	epsilon-caproyl-pyrraline	FLGAHUVWKPWJPY-UHFFFAOYSA-N	OCc1ccc(C=O)n1CCCCCC(O)=O	6-hydroxy-6-oxohexylpyrraline	epsilon-carboxypentylpyrraline	6-(2-formyl-5-hydroxymethyl-pyrrol-1-yl)-caproic acid	caproyl pyrraline	InChI=1S/C12H17NO4/c14-8-10-5-6-11(9-15)13(10)7-3-1-2-4-12(16)17/h5-6,8,15H,1-4,7,9H2,(H,16,17)		chebi:131546	chebi:33575		beilstein	8148551;	;reaxys	8148551;	;formula	C12H17NO4;	;pmid	1556177	2917974
chebi:127836				[(1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-(3-pyridinyl)methanone		InChI=1S/C32H36N4O5/c1-39-23-6-7-26-27(16-23)34-30-28(19-37)36(18-21-13-24(40-2)15-25(14-21)41-3)20-32(29(26)30)8-11-35(12-9-32)31(38)22-5-4-10-33-17-22/h4-7,10,13-17,28,34,37H,8-9,11-12,18-20H2,1-3H3/t28-/m0/s1	556.653	ZQRBUDCDWAFAJY-NDEPHWFRSA-N	C32H36N4O5	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)C(=O)C5=CN=CC=C5)CC6=CC(=CC(=C6)OC)OC)CO				lincs	LSM-39392;	;formula	C32H36N4O5
chebi:107886				3-ethyl-4-oxo-1-phthalazinecarboxylic acid [2-(1H-indol-3-yl)-2-oxoethyl] ester		InChI=1S/C21H17N3O4/c1-2-24-20(26)15-9-4-3-8-14(15)19(23-24)21(27)28-12-18(25)16-11-22-17-10-6-5-7-13(16)17/h3-11,22H,2,12H2,1H3	C21H17N3O4	ONJHHTGWCSZDBZ-UHFFFAOYSA-N	CCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCC(=O)C3=CNC4=CC=CC=C43	375.378				lincs	LSM-19263;	;formula	C21H17N3O4
chebi:65570				caminoside A		InChI=1S/C49H86O22/c1-7-9-10-11-12-15-18-22-30(23-19-16-13-14-17-21-26(3)51)66-48-43(39(59)36(56)31(24-50)67-48)70-49-45(71-47-41(61)38(58)35(55)28(5)64-47)44(69-33(53)20-8-2)42(65-29(6)52)32(68-49)25-62-46-40(60)37(57)34(54)27(4)63-46/h27-28,30-32,34-50,54-61H,7-25H2,1-6H3/t27-,28+,30-,31-,32-,34+,35+,36-,37+,38-,39+,40+,41+,42-,43-,44+,45-,46-,47+,48-,49+/m1/s1	C49H86O22	(10R)-2-oxononadecan-10-yl 6-deoxy-alpha-L-glucopyranosyl-(1->2)-[6-deoxy-beta-D-talopyranosyl-(1->6)]-4-O-acetyl-3-O-butyryl-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside	XTQWRNIJLVUYJY-ZFMPSFEPSA-N	[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O)O[C@H]1[C@@H](O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCC)O[C@]1([H])[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](CCCCCCCCC)CCCCCCCC(C)=O	1027.19390		chebi:51867	chebi:47622	chebi:50477	chebi:22798		reaxys	9985572;	;formula	C49H86O22;	;pmid	12423093	15547902
chebi:112028				1-(2-fluorophenyl)-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2,2,2-trifluoroethylsulfonyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)CC(F)(F)F	InChI=1S/C26H32F4N4O6S/c1-16-12-34(41(37,38)15-26(28,29)30)17(2)14-40-22-11-18(31-25(36)32-21-8-6-5-7-20(21)27)9-10-19(22)24(35)33(3)13-23(16)39-4/h5-11,16-17,23H,12-15H2,1-4H3,(H2,31,32,36)/t16-,17-,23-/m1/s1	604.616	LKPAJBWDPUXZFP-SEPYTNNBSA-N	C26H32F4N4O6S		chebi:24995		lincs	LSM-23441;	;formula	C26H32F4N4O6S
chebi:89665				DG(20:4(8Z,11Z,14Z,17Z)/16:0/0:0)		DG(20:4w3/16:0)	1-Eicsoatetraenoyl-2-palmitoyl-sn-glycerol	Diacylglycerol(36:4)	DAG(20:4/16:0)	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O	DG(36:4)	DAG(20:4w3/16:0)	(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	DAG(20:4n3/16:0)	Diacylglycerol(20:4w3/16:0)	C39H68O5	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,37,40H,3-4,6,8-10,12,14-16,19,21,23-36H2,1-2H3/b7-5-,13-11-,18-17-,22-20-/t37-/m0/s1	Diacylglycerol	DG(20:4/16:0)	Diglyceride	616.956	DAG(36:4)	1-Eicsoic acid	DG(20:4n3/16:0)	Diacylglycerol(20:4n3/16:0)	Diacylglycerol(20:4/16:0)	1-Eicsoate	MEUZVHWHERKKNA-MILDWRPISA-N		chebi:18035		hmdb	HMDB07533;	;pmid	20671299;	;formula	C39H68O5
chebi:77499				(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid		526.87630	36:5(omega3)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCCC(O)=O	all-cis-hexatriaconta-21,24,27,30,33-pentaenoic acid	21Z,24Z,27Z,30Z,33Z-hexatriacontapentaenoic acid	(21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoic acid	C36H62O2	HYQBLGJYQBZWSR-JLNKQSITSA-N	36:5(21Z,24Z,27Z,30Z,33Z)	36:5n3	InChI=1S/C36H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-35H2,1H3,(H,37,38)/b4-3-,7-6-,10-9-,13-12-,16-15-		chebi:25681	chebi:78936		formula	C36H62O2;	;lipid_maps_instance	LMFA01030836
chebi:6841				Methoxybrassinin		KFZBENSULWNJKD-UHFFFAOYSA-N	Methoxybrassinin	C12H14N2OS2	COn1cc(CNC(=S)SC)c2ccccc12	InChI=1S/C12H14N2OS2/c1-15-14-8-9(7-13-12(16)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,16)	266.385				cas	105748-60-5;	;kegg	C08506;	;knapsack	C00001546;	;formula	C12H14N2OS2
chebi:8186				Physoperuvine		Physoperuvine	CN1C2CCC1(O)CCC2	141.211	BKWVNPXVPQOROM-UHFFFAOYSA-N	C8H15NO	InChI=1S/C8H15NO/c1-9-7-3-2-5-8(9,10)6-4-7/h7,10H,2-6H2,1H3				cas	60723-27-5;	;kegg	C10864;	;knapsack	C00002299;	;formula	C8H15NO
chebi:16278		chebi:11582	chebi:19604	chebi:1122		2-hydroxy-3-oxoadipic acid		2-Hydroxy-3-oxoadipate	176.12412	2-hydroxy-3-oxohexanedioic acid	DVIFFQAOYQDXGL-UHFFFAOYSA-N	InChI=1S/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)	C6H8O6	OC(C(O)=O)C(=O)CCC(O)=O		chebi:36145		kegg	C03217;	;formula	C6H8O6
chebi:98833				(2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-methyl-6-oxo-N-(2-pyridinylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		QUSVXALKSRSRLD-RLBLXZPPSA-N	CN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC(=CC=C4)F)[C@@H]([C@H]1C(=O)NCC5=CC=CC=N5)CO	448.490	InChI=1S/C25H25FN4O3/c1-29-22-19(20(14-31)23(29)24(32)28-12-17-7-2-3-10-27-17)13-30-21(22)9-8-18(25(30)33)15-5-4-6-16(26)11-15/h2-11,19-20,22-23,31H,12-14H2,1H3,(H,28,32)/t19-,20-,22+,23-/m0/s1	C25H25FN4O3				lincs	LSM-10212;	;formula	C25H25FN4O3
chebi:124825				N-[(2S,3R)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide		AGLRCIFPYLLTEM-LJKQEARRSA-N	C30H43N5O6	InChI=1S/C30H43N5O6/c1-18-15-35(19(2)17-36)27(37)14-23-13-24(31-29(38)22-9-7-6-8-10-22)11-12-25(23)40-26(18)16-34(5)30(39)32-28-20(3)33-41-21(28)4/h11-13,18-19,22,26,36H,6-10,14-17H2,1-5H3,(H,31,38)(H,32,39)/t18-,19-,26-/m1/s1	569.693	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@H](C)CO				lincs	LSM-36267;	;formula	C30H43N5O6
chebi:89842				TG(16:0/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3]		O(C(=O)CCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC	Tracylglycerol(52:4)	TAG(16:0/18:2w6/18:2w6)	TAG(16:0/18:2/18:2)	Tracylglycerol(16:0/18:2w6/18:2w6)	TAG(52:4)	Tracylglycerol(16:0/18:2/18:2)	Triacylglycerol	855.365	LXAWUIOWWNQCQA-HFHWEOLTSA-N	1-Palmitoyl-2-linoleoyl-3-linoleoyl-glycerol	TG(52:4)	TG(16:0/18:2n6/18:2n6)	TAG(16:0/18:2n6/18:2n6)	Tracylglycerol(16:0/18:2n6/18:2n6)	C55H98O6	TG(16:0/18:2/18:2)	TG(16:0/18:2w6/18:2w6)	InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,52H,4-15,18,21-24,29-51H2,1-3H3/b19-16-,20-17-,27-25-,28-26-/t52-/m1/s1	Triglyceride	(2R)-1-(hexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05390;	;metacyc	Triacylglycerols;	;formula	C55H98O6;	;pmid	20671299
chebi:75494				serine hydroxamate		LELJBJGDDGUFRP-UHFFFAOYSA-N	NC(CO)C(=O)NO	2-Amino-N,3-dihydroxypropanamide	C3H8N2O3	120.10720	DL-serine hydroxamate	InChI=1S/C3H8N2O3/c4-2(1-6)3(7)5-8/h2,6,8H,1,4H2,(H,5,7)	(+-)-serine hydroxamate	N-hydroxyserinamide		chebi:24650		cas	4370-83-6;	;reaxys	2429002;	;pmid	6210344	19245839	7686490	4576413	6175641	18612598	4934071	12501374;	;formula	C3H8N2O3;	;metacyc	CPD0-1378
chebi:124239				2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(2-methoxy-1-oxoethyl)amino]-2-oxanyl]-N-[(2-methoxyphenyl)methyl]acetamide		380.436	InChI=1S/C19H28N2O6/c1-25-12-19(24)21-15-8-7-14(27-17(15)11-22)9-18(23)20-10-13-5-3-4-6-16(13)26-2/h3-6,14-15,17,22H,7-12H2,1-2H3,(H,20,23)(H,21,24)/t14-,15-,17-/m0/s1	PZSXLCWRMIJETI-ZOBUZTSGSA-N	COCC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CC(=O)NCC2=CC=CC=C2OC	C19H28N2O6				lincs	LSM-35681;	;formula	C19H28N2O6
chebi:127220				[(1R)-7-methoxy-9-methyl-1'-[[4-(2-pyridinyl)phenyl]methyl]-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		InChI=1S/C28H30N4O2/c1-31-25-13-21(34-2)10-11-22(25)26-27(31)24(15-33)30-16-28(26)17-32(18-28)14-19-6-8-20(9-7-19)23-5-3-4-12-29-23/h3-13,24,30,33H,14-18H2,1-2H3/t24-/m0/s1	C28H30N4O2	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CN(C4)CC5=CC=C(C=C5)C6=CC=CC=N6)CO	454.564	DPSIIBWTFLKRDP-DEOSSOPVSA-N				lincs	LSM-38780;	;formula	C28H30N4O2
chebi:126172				N'-(2-aminophenyl)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		InChI=1S/C38H48F3N5O5/c1-25-21-46(26(2)24-47)37(50)20-28-19-30(43-35(48)11-5-4-6-12-36(49)44-32-10-8-7-9-31(32)42)17-18-33(28)51-34(25)23-45(3)22-27-13-15-29(16-14-27)38(39,40)41/h7-10,13-19,25-26,34,47H,4-6,11-12,20-24,42H2,1-3H3,(H,43,48)(H,44,49)/t25-,26+,34+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	711.815	STCNQGKHPZHYJD-XDWGWCSASA-N	C38H48F3N5O5				lincs	LSM-37739;	;formula	C38H48F3N5O5
chebi:110974				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C30H44N4O5	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)30(37)26-17-25(32(4)5)10-11-27(26)39-23(3)9-7-8-16-38-28(21)19-33(6)29(36)24-12-14-31-15-13-24/h10-15,17,21-23,28,35H,7-9,16,18-20H2,1-6H3/t21-,22+,23+,28+/m0/s1	540.695	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3	BRKIAEBRDYHMFE-TUEWKVEFSA-N		chebi:24995		lincs	LSM-22418;	;formula	C30H44N4O5
chebi:2624				amastatin		QFAADIRHLBXJJS-ZAZJUGBXSA-N	Leu[1psi,CHOHCONH]ValValAsp	InChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/t12-,13+,15+,16+,17+/m1/s1	C21H38N4O8	N-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-L-valyl-L-valyl-L-aspartic acid	CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O	474.54840	Amastatin		chebi:48030		kegg	C01552;	;formula	C21H38N4O8;	;cas	67655-94-1;	;pmid	18440066;	;knapsack	C00018188;	;reaxys	4727847	24145991
chebi:125092				[(1R,5S)-7-[4-(2-fluorophenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-(4-oxanyl)methanone		InChI=1S/C23H25FN2O2/c24-19-4-2-1-3-18(19)15-5-7-16(8-6-15)22-20-13-26(14-21(22)25-20)23(27)17-9-11-28-12-10-17/h1-8,17,20-22,25H,9-14H2/t20-,21+,22?	FBDIOEJWUJRDGP-CBQGHPETSA-N	C23H25FN2O2	C1COCCC1C(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=CC=C5F	380.456				lincs	LSM-36554;	;formula	C23H25FN2O2
chebi:64831				trimethylbenzoate		trimethylbenzoates		chebi:22718		
chebi:89653				DG(20:4(8Z,11Z,14Z,17Z)/20:0/0:0)		DAG(20:4w3/20:0)	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])O	Diacylglycerol(20:4n3/20:0)	SFRAHICJPYFBTH-ANMDJUIDSA-N	Diacylglycerol	Diglyceride	DG(20:4w3/20:0)	C43H76O5	Diacylglycerol(20:4/20:0)	DAG(40:4)	DAG(20:4n3/20:0)	DG(20:4n3/20:0)	Diacylglycerol(20:4w3/20:0)	673.062	Diacylglycerol(40:4)	InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,41,44H,3-4,6,8-10,12,14-16,18,20-22,24,26-40H2,1-2H3/b7-5-,13-11-,19-17-,25-23-/t41-/m0/s1	1-Eicsoic acid	1-Eicsoatetraenoyl-2-arachidonyl-sn-glycerol	DG(40:4)	DG(20:4/20:0)	1-Eicsoate	(2S)-3-hydroxy-2-(icosanoyloxy)propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	DAG(20:4/20:0)		chebi:18035		hmdb	HMDB07542;	;pmid	20671299;	;formula	C43H76O5
chebi:46501				N-(2-hydroxyindan-1-yl)-5-[2-(tert-butylaminocarbonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-hydroxy-2-(1-phenylethyl)pentanamide		N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4-HYDROXY-2-(1-PHENYLETHYL)-PENTANAMIDE	[H]O[C@]([H])(C([H])([H])N1C([H])([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c3OC([H])([H])Oc3c2[H])C([H])([H])[C@@]1([H])C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)N([H])[C@@]1([H])c2c([H])c([H])c([H])c([H])c2C([H])([H])[C@@]1([H])O[H])[C@@]([H])(c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])[H]	InChI=1S/C39H50N4O6/c1-25(27-10-6-5-7-11-27)31(37(46)40-36-30-13-9-8-12-28(30)19-33(36)45)20-29(44)22-43-17-16-42(23-32(43)38(47)41-39(2,3)4)21-26-14-15-34-35(18-26)49-24-48-34/h5-15,18,25,29,31-33,36,44-45H,16-17,19-24H2,1-4H3,(H,40,46)(H,41,47)/t25-,29+,31+,32+,33-,36+/m1/s1	670.83766	MJIRDPUZGGHJMX-OIVSQUILSA-N	(2S)-4-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-1-[(2S,4S,5S)-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-phenylhexyl]piperazine-2-carboxamide (non-preferred name)	C39H50N4O6		chebi:46853		pdbechem	XN2;	;formula	C39H50N4O6
chebi:118672				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3-oxanyl]propanamide		FOYMHNRGVNUWHD-HRCADAONSA-N	355.473	InChI=1S/C18H33N3O4/c1-2-17(23)20-15-7-6-14(25-16(15)13-22)12-18(24)19-8-11-21-9-4-3-5-10-21/h14-16,22H,2-13H2,1H3,(H,19,24)(H,20,23)/t14-,15-,16+/m0/s1	CCC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CC(=O)NCCN2CCCCC2	C18H33N3O4				lincs	LSM-30121;	;formula	C18H33N3O4
chebi:49402				2-methyl-1H-indole		C9H9N	131.17450	2-methyl-1H-indole	2-Methylindole	InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3	BHNHHSOHWZKFOX-UHFFFAOYSA-N	Cc1cc2ccccc2[nH]1				cas	95-20-5;	;pdbechem	2MI;	;pmid	24555774;	;formula	C9H9N;	;reaxys	109781
chebi:16424		chebi:8084	chebi:25972	chebi:14778	chebi:43163		phenylacetaldehyde		Phenacetaldehyde	alpha-toluic aldehyde	2-phenylacetaldehyde	phenylacetaldehyde	alpha-tolualdehyde	Phenylacetic aldehyde	Phenylacetaldehyde	C8H8O	InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2	Hyacinthin	Benzacetaldehyde	PHENYLACETALDEHYDE	2-Phenylethanal	Benzeneacetaldehyde	120.14850	alpha-phenylacetaldehyde	[H]C(=O)Cc1ccccc1	DTUQWGWMVIHBKE-UHFFFAOYSA-N	alpha-Tolualdehyde	1-Oxo-2-phenylethane		chebi:25973	chebi:73359		wikipedia	Phenylacetaldehyde;	;um-bbd_compid	c0210;	;pdbechem	HY1;	;kegg	C00601;	;formula	C8H8O;	;beilstein	385791;	;metacyc	PHENYLACETALDEHYDE;	;knapsack	C00007535;	;pmid	14698165	16557466	21627324	18954073	21495722;	;cas	122-78-1;	;hmdb	HMDB06236;	;drugbank	DB02178;	;reaxys	385791
chebi:120846				2-[[6-(2-furanyl)-3-pyridazinyl]thio]-N-(3-methylphenyl)acetamide		InChI=1S/C17H15N3O2S/c1-12-4-2-5-13(10-12)18-16(21)11-23-17-8-7-14(19-20-17)15-6-3-9-22-15/h2-10H,11H2,1H3,(H,18,21)	CC1=CC(=CC=C1)NC(=O)CSC2=NN=C(C=C2)C3=CC=CO3	325.387	VYTUMEJQBJRYBJ-UHFFFAOYSA-N	C17H15N3O2S		chebi:13248		lincs	LSM-32289;	;formula	C17H15N3O2S
chebi:128751				N-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CN(C)C)[C@H](C)CO	461.576	InChI=1S/C23H31N3O5S/c1-16-13-26(17(2)15-27)23(28)20-12-18(10-11-21(20)31-22(16)14-25(3)4)24-32(29,30)19-8-6-5-7-9-19/h5-12,16-17,22,24,27H,13-15H2,1-4H3/t16-,17-,22-/m1/s1	C23H31N3O5S	WIJHLCNCWFONNF-DRSNIGMVSA-N		chebi:35358		lincs	LSM-40305;	;formula	C23H31N3O5S
chebi:127123				4-[(2S,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile		InChI=1S/C28H36N4O3/c1-19-15-32(20(2)18-33)28(34)25-12-24(23-10-8-21(13-29)9-11-23)14-30-27(25)35-26(19)17-31(3)16-22-6-4-5-7-22/h8-12,14,19-20,22,26,33H,4-7,15-18H2,1-3H3/t19-,20+,26+/m0/s1	C28H36N4O3	JTLHUKUBYFYIPQ-OUDXUNEISA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4CCCC4)[C@H](C)CO	476.611				lincs	LSM-38685;	;formula	C28H36N4O3
chebi:62413				(S)-methylmalonate semialdehyde		(S)-2-methyl-3-oxopropanoate (1-)	(S)-ch3-malonate-semialdehyde (1-)	VOKUMXABRRXHAR-VKHMYHEASA-M	(2S)-2-methyl-3-oxopropanoate	(S)-methylmalonate semialdehyde	C4H5O3	C[C@@H](C=O)C([O-])=O	101.08070	(S)-Me-malonate-semialdehyde(1-)	InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1/t3-/m0/s1		chebi:57700		metacyc	CH3-MALONATE-S-ALD;	;formula	C4H5O3
chebi:108833				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		C22H31N5O5	445.513	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C22H31N5O5/c1-12-10-27(13(2)11-28)21(29)16-7-6-8-17(20(16)31-18(12)9-23-5)24-22(30)25-19-14(3)26-32-15(19)4/h6-8,12-13,18,23,28H,9-11H2,1-5H3,(H2,24,25,30)/t12-,13+,18-/m1/s1	MPDMLCBONFVZSW-FHSNZYRGSA-N		chebi:35618		lincs	LSM-20232;	;formula	C22H31N5O5
chebi:18322		chebi:22265	chebi:12226	chebi:20749		6-oxohexanoate		PNPPVRALIYXJBW-UHFFFAOYSA-M	[O-]C(=O)CCCCC=O	InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)/p-1	129.13386	6-oxohexanoate	adipate semialdehyde	C6H9O3		chebi:76309	chebi:71944	chebi:59203	chebi:35976		um-bbd_compid	c0112;	;kegg	C06102;	;formula	C6H9O3
chebi:59361				scalarin		(17a(1)R)-12alpha-acetoxy-17a(1)-hydroxy-4,4,8,17,17abeta-pentamethyl-17a-homo-5alpha-androst-16-ene-17,17a(1)-carbolactone	[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC=C3C(=O)O[C@@H](O)[C@]43[H])[C@@]1(C)CCCC2(C)C	C27H40O5	InChI=1S/C27H40O5/c1-15(28)31-20-14-19-25(4)12-7-11-24(2,3)17(25)10-13-26(19,5)18-9-8-16-21(27(18,20)6)23(30)32-22(16)29/h8,17-21,23,30H,7,9-14H2,1-6H3/t17-,18-,19+,20-,21+,23+,25-,26-,27+/m0/s1	(19R)-12alpha-acetyloxy-19-hydroxy-5alpha-scalarane-20,19-carbolactone	VLFJWLVMFJQJEU-HWOCEHATSA-N	444.60350				beilstein	2824619;	;formula	C27H40O5
chebi:117012				N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-oxolanecarboxamide		C18H15ClN2O3	C1CC(OC1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(O3)C=CC(=C4)Cl	BXJOSLTZPOCOMF-UHFFFAOYSA-N	342.777	InChI=1S/C18H15ClN2O3/c19-12-5-8-15-14(10-12)21-18(24-15)11-3-6-13(7-4-11)20-17(22)16-2-1-9-23-16/h3-8,10,16H,1-2,9H2,(H,20,22)				lincs	LSM-28460;	;formula	C18H15ClN2O3
chebi:34727				domoic acid		(3S,4S)-4-[(2Z,4E,6R)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)-L-proline	311.33030	C15H21NO6	VZFRNCSOCOPNDB-AOKDLOFSSA-N	InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1	C[C@H](\\C=C\\C=C(\\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O)C(O)=O		chebi:27093	chebi:83822		wikipedia	Domoic_acid;	;pdbechem	DOQ;	;kegg	C13732;	;hmdb	HMDB33939;	;formula	C15H21NO6;	;cas	14277-97-5;	;pmid	24638960	24511141	24564603	22406515	24663110
chebi:97529				2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		MRJCPWMBHXTRFB-IBNCXQOKSA-N	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC5=CC=CC=C5	488.576	C29H32N2O5	InChI=1S/C29H32N2O5/c1-31(2)20-10-13-26-24(14-20)25-15-23(35-27(18-32)29(25)36-26)16-28(33)30-17-19-8-11-22(12-9-19)34-21-6-4-3-5-7-21/h3-14,23,25,27,29,32H,15-18H2,1-2H3,(H,30,33)/t23-,25-,27+,29+/m0/s1		chebi:35618		lincs	LSM-8908;	;formula	C29H32N2O5
chebi:129446				1-[(3R,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		580.759	WSGOBIVUANXEAU-DTTPJGKXSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4	InChI=1S/C33H48N4O5/c1-23-19-37(24(2)22-38)32(39)29-18-28(35-33(40)34-27-11-6-5-7-12-27)15-16-30(29)42-25(3)10-8-9-17-41-31(23)21-36(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,38H,8-10,13-14,17,19-22H2,1-4H3,(H2,34,35,40)/t23-,24+,25+,31+/m0/s1	C33H48N4O5		chebi:24995		lincs	LSM-40997;	;formula	C33H48N4O5
chebi:49162				(6R,9R)-vomifoliol		KPQMCAKZRXOZLB-ZWXQHPBJSA-N	C[C@@H](O)\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C	C13H20O3	224.29610	(4R)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one	InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m1/s1		chebi:49161		beilstein	10076947;	;formula	C13H20O3
chebi:87425				juvenile hormone I acid		juvenile hormone I carboxylic acid	CC\\C(CC[C@H]1O[C@@]1(C)CC)=C/CC\\C(C)=C\\C(O)=O	C17H28O3	NOBXVLJGTXXXFP-JFYQMXRCSA-N	280.40240	(2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylnona-2,6-dienoic acid	InChI=1S/C17H28O3/c1-5-14(9-7-8-13(3)12-16(18)19)10-11-15-17(4,6-2)20-15/h9,12,15H,5-8,10-11H2,1-4H3,(H,18,19)/b13-12+,14-9+/t15-,17+/m1/s1		chebi:26208	chebi:35819	chebi:53339	chebi:61498		cas	50518-15-5;	;metacyc	CPD-17900;	;formula	C17H28O3
chebi:131150				LSM-42745		588.775	GRBDTJPMNXXXCP-QQGAXKBNSA-N	InChI=1S/C37H48O6/c1-21(2)11-12-26(24(7)8)19-36-20-27(17-23(5)6)35(9,10)37(34(36)43,16-15-22(3)4)33(42)30(32(36)41)31(40)25-13-14-28(38)29(39)18-25/h11,13-15,17-18,26-27,30,38-39H,7,12,16,19-20H2,1-6,8-10H3/t26-,27+,30?,36+,37-/m0/s1	C37H48O6	CC(=CC[C@@H](C[C@]12C[C@H](C([C@](C1=O)(C(=O)C(C2=O)C(=O)C3=CC(=C(C=C3)O)O)CC=C(C)C)(C)C)C=C(C)C)C(=C)C)C				lincs	LSM-42745;	;formula	C37H48O6
chebi:85382				1-heptadecanoyl-2-lauroyl-sn-glycero-3-phosphate		1-heptadecanoyl-2-dodecanoyl-sn-glycero-3-phosphate	PA(17:0/12:0)	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCC	DFLKNYVXFOLAJS-SSEXGKCCSA-N	606.81160	InChI=1S/C32H63O8P/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-31(33)38-28-30(29-39-41(35,36)37)40-32(34)27-25-23-21-18-12-10-8-6-4-2/h30H,3-29H2,1-2H3,(H2,35,36,37)/t30-/m1/s1	(2R)-2-(dodecanoyloxy)-3-(phosphonooxy)propyl heptadecanoate	1-heptadecanoyl-2-dodecanoyl-glycero-3-phosphate	C32H63O8P		chebi:64877	chebi:87659		formula	C32H63O8P;	;lipid_maps_instance	LMGP10010224
chebi:87260				O-[N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-galactosaminyl]-L-serine		InChI=1S/C19H33N3O13/c1-6(25)21-11-15(29)13(27)9(3-23)34-19(11)35-16-12(22-7(2)26)18(32-5-8(20)17(30)31)33-10(4-24)14(16)28/h8-16,18-19,23-24,27-29H,3-5,20H2,1-2H3,(H,21,25)(H,22,26)(H,30,31)/t8-,9+,10+,11+,12+,13+,14-,15+,16+,18-,19-/m0/s1	C19H33N3O13	511.47760	HXQDSZVWOBOHOU-VQMGDWKRSA-N	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OC[C@H](N)C(O)=O)[C@@H]1NC(C)=O	beta-D-GlcNAc-(1->3)-alpha-D-GalNAc-L-Ser		chebi:21957		reaxys	6029674;	;formula	C19H33N3O13
chebi:78074				tin dichloride dihydrate		E 512	tin(II) chloride dihydrate	InChI=1S/2ClH.2H2O.Sn/h2*1H;2*1H2;/q;;;;+2/p-2	225.65000	E-512	dihydrated stannous chloride	Cl2H4O2Sn	O.O.[Cl-].[Cl-].[Sn++]	FWPIDFUJEMBDLS-UHFFFAOYSA-L	SnCl2.2H2O	stannous chloride	tin dichloride.2H2O	E512	stannous chloride dihydrate				cas	10025-69-1;	;kegg	D05918;	;reaxys	11343751	16474599;	;formula	Cl2H4O2Sn;	;pmid	23377998
chebi:100524				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)COC	454.516	InChI=1S/C25H30N2O6/c1-15(16-6-4-3-5-7-16)26-23(29)12-18-11-20-19-10-17(27-24(30)14-31-2)8-9-21(19)33-25(20)22(13-28)32-18/h3-10,15,18,20,22,25,28H,11-14H2,1-2H3,(H,26,29)(H,27,30)/t15-,18-,20+,22+,25-/m1/s1	C25H30N2O6	ALLGXHRZPBERLG-PJJGQHEOSA-N				lincs	LSM-11898;	;formula	C25H30N2O6
chebi:91662				3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid		InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)	C12H13I3N2O3	613.957	GSVQIUGOUKJHRC-UHFFFAOYSA-N	CC(CN(C1=C(C=C(C(=C1I)N)I)I)C(=O)C)C(=O)O				lincs	LSM-1498;	;formula	C12H13I3N2O3
chebi:122181				LSM-33624		455.506	CC1=CC(=CC=C1)CCNC(=O)C2=CC3=C(C=C2)N=C(C(=O)N3)CC(=O)C4=CC(=CC=C4)OC	C27H25N3O4	InChI=1S/C27H25N3O4/c1-17-5-3-6-18(13-17)11-12-28-26(32)20-9-10-22-23(15-20)30-27(33)24(29-22)16-25(31)19-7-4-8-21(14-19)34-2/h3-10,13-15H,11-12,16H2,1-2H3,(H,28,32)(H,30,33)	TZQYJYUQWGJYST-UHFFFAOYSA-N		chebi:76224		lincs	LSM-33624;	;formula	C27H25N3O4
chebi:108489				6-hydroxy-1-(2-methoxyphenyl)-2-[[2-(4-morpholinyl)-2-oxoethyl]thio]-5-(phenylmethyl)-4-pyrimidinone		InChI=1S/C24H25N3O5S/c1-31-20-10-6-5-9-19(20)27-23(30)18(15-17-7-3-2-4-8-17)22(29)25-24(27)33-16-21(28)26-11-13-32-14-12-26/h2-10,30H,11-16H2,1H3	ROSAONLFQKNECH-UHFFFAOYSA-N	467.539	COC1=CC=CC=C1N2C(=C(C(=O)N=C2SCC(=O)N3CCOCC3)CC4=CC=CC=C4)O	C24H25N3O5S		chebi:51683		lincs	LSM-19865;	;formula	C24H25N3O5S
chebi:53744				2-(p-nitrophenyl)-4-ethoxymethyleneoxazol-5-one		262.21820	ZMARVJHNAZOGEK-UHFFFAOYSA-N	[H]C(OCC)=C1N=C(OC1=O)c1ccc(cc1)[N+]([O-])=O	InChI=1S/C12H10N2O5/c1-2-18-7-10-12(15)19-11(13-10)8-3-5-9(6-4-8)14(16)17/h3-7H,2H2,1H3	4-(ethoxymethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5(4H)-one	C12H10N2O5	4-ethoxymethylene-2-(4-nitrophenyl)-4-oxazol-5-one	NO2-phOx		chebi:37581		reaxys	272912;	;formula	C12H10N2O5;	;pmid	90089
chebi:87810				3-methylmalate(2-)		146.098	C(C(C(=O)[O-])O)(C([O-])=O)C	2-hydroxy-3-methylsuccinate	beta-methylmalate(2-)	3-methylmalate	C5H6O5	NPYQJIHHTGFBLN-UHFFFAOYSA-L	2-hydroxy-3-methylbutanedioate	InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2		chebi:28965		formula	C5H6O5
chebi:291342				desloratadine		8-Chloro-11-piperidin-4-ylidene-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine	C19H19ClN2	desloratadine	Clc1ccc2c(CCc3cccnc3C2=C2CCNCC2)c1	JAUOIFJMECXRGI-UHFFFAOYSA-N	8-chloro-11-(piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine	8-chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine	InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2	descarboethoxyloratadine	DESLORATADINE	310.82100				wikipedia	Desloratadine;	;cas	100643-71-8;	;lincs	LSM-5887;	;kegg	D03693;	;formula	C19H19ClN2;	;drugbank	DB00967;	;beilstein	4263164;	;patent	EP208855	US4659716;	;pmid	9934454	11844681	15482930
chebi:29094		chebi:24618	chebi:11761		homoisocitric acid		3-carboxy-2-hydroxyadipic acid	OC(C(CCC(O)=O)C(O)=O)C(O)=O	1-hydroxybutane-1,2,4-tricarboxylic acid	C7H10O7	206.15010	OEJZZCGRGVFWHK-UHFFFAOYSA-N	InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)		chebi:27093		beilstein	1794431;	;formula	C7H10O7
chebi:100571				N-[(2S,4aS,12aS)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		C29H35N3O7	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NC5=CC(=CC=C5)OC	537.605	InChI=1S/C29H35N3O7/c1-32-24-8-7-22(16-27(33)30-19-4-3-5-21(14-19)36-2)39-26(24)17-38-25-9-6-20(15-23(25)29(32)35)31-28(34)18-10-12-37-13-11-18/h3-6,9,14-15,18,22,24,26H,7-8,10-13,16-17H2,1-2H3,(H,30,33)(H,31,34)/t22-,24-,26+/m0/s1	VRPVHEJOGHTQDQ-LLZJGCNPSA-N		chebi:13248		lincs	LSM-11945;	;formula	C29H35N3O7
chebi:125917				1-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		KULYSGMCKHFPFK-DOXZYTNZSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C)[C@@H](C)CO	InChI=1S/C21H34N4O4/c1-13(2)22-21(28)23-16-7-8-18-17(9-16)20(27)25(15(4)12-26)10-14(3)19(29-18)11-24(5)6/h7-9,13-15,19,26H,10-12H2,1-6H3,(H2,22,23,28)/t14-,15-,19-/m0/s1	C21H34N4O4	406.520		chebi:35618		lincs	LSM-37484;	;formula	C21H34N4O4
chebi:29182		chebi:10692	chebi:15189		tRNA(Tyr)		tRNA(Tyr)	transfer RNA-Tyr	tyrosine tRNA	RH		chebi:17843		kegg	C00787;	;formula	RH
chebi:6819				Methaphenilene		CN(C)CCN(Cc1cccs1)c1ccccc1	260.399	C15H20N2S	LDYJXVUOVPVZKA-UHFFFAOYSA-N	InChI=1S/C15H20N2S/c1-16(2)10-11-17(13-15-9-6-12-18-15)14-7-4-3-5-8-14/h3-9,12H,10-11,13H2,1-2H3	Methaphenilene				cas	493-78-7;	;kegg	C11113;	;formula	C15H20N2S
chebi:65217				1-acyl-2-alkyl-sn-glycero-3-phospho-1D-myo-inositol(1-)		2-alkyl-1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)	C10H16O12PR2	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)O[*])[C@H](O)[C@@H]1O		chebi:68491		formula	C10H16O12PR2
chebi:60656				5-methoxy-2-methyl-3-octaprenylhydroquinone		5-methoxy-2-methyl-3-octaprenylquinol	6-methoxy-3-methyl-2-octaprenylquinol	HDSGDGSLNMIMKU-KFSSTAEESA-N	InChI=1S/C48H74O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35,49-50H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+	2-octaprenyl-3-methyl-6-methoxy-1,4-benzoquinol	COc1cc(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O	3-octaprenyl-2-methyl-5-methoxy-1,4-benzoquinol	6-methoxy-3-methyl-2-all-trans-octaprenyl-1,4-benzoquinol	5-methoxy-2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,4-diol	6-methoxy-3-methyl-2-octaprenylhydroquinone	C48H74O3	699.09940				metacyc	OCTAPRENYL-METHYL-METHOXY-BENZQ;	;formula	C48H74O3
chebi:37810				octadecatetraenoic acid		C18:4	octadecatetraenoic acids	18:4		chebi:26208	chebi:59202	chebi:15904	chebi:36326		pmid	20479962
chebi:95218				7-chloro-4-[(2-fluorophenyl)-oxomethyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one		C22H16ClFN2O2	JVDNHGVLKRELPZ-UHFFFAOYSA-N	C1C(=O)NC2=C(C=C(C=C2)Cl)C(N1C(=O)C3=CC=CC=C3F)C4=CC=CC=C4	InChI=1S/C22H16ClFN2O2/c23-15-10-11-19-17(12-15)21(14-6-2-1-3-7-14)26(13-20(27)25-19)22(28)16-8-4-5-9-18(16)24/h1-12,21H,13H2,(H,25,27)	394.827				lincs	LSM-6516;	;formula	C22H16ClFN2O2
chebi:72049				phosphatidylserine 30:6(1-)		PS(30:6)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	694.8122	phosphatidylserine(30:6)	PS 30:6	C36H57NO10P		chebi:57262		formula	C36H57NO10P
chebi:96041				(2R)-2-[(4R,5S)-8-[2-(3-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		BMTZFXAWOLTARL-IPVFLDMMSA-N	CCCN(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC3=CC(=CC=C3)OC)[C@H](C)CO)C	C27H36N2O5S	500.652	InChI=1S/C27H36N2O5S/c1-6-14-28(4)18-26-20(2)17-29(21(3)19-30)35(31,32)27-13-12-23(16-25(27)34-26)11-10-22-8-7-9-24(15-22)33-5/h7-9,12-13,15-16,20-21,26,30H,6,14,17-19H2,1-5H3/t20-,21-,26-/m1/s1		chebi:51683		lincs	LSM-7420;	;formula	C27H36N2O5S
chebi:113625				N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		556.619	C27H39F3N4O5	InChI=1S/C27H39F3N4O5/c1-17-14-34(18(2)16-35)25(37)21-13-20(31-24(36)11-12-27(28,29)30)9-10-22(21)39-23(17)15-33(3)26(38)32-19-7-5-4-6-8-19/h9-10,13,17-19,23,35H,4-8,11-12,14-16H2,1-3H3,(H,31,36)(H,32,38)/t17-,18-,23+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	TZWYYOCTWDTYLD-PNCHPQGNSA-N				lincs	LSM-25057;	;formula	C27H39F3N4O5
chebi:127915				N-[(2S,3R)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		InChI=1S/C30H39FN4O5/c1-19-16-35(20(2)18-36)29(38)25-15-24(32-28(37)21-7-5-4-6-8-21)13-14-26(25)40-27(19)17-34(3)30(39)33-23-11-9-22(31)10-12-23/h9-15,19-21,27,36H,4-8,16-18H2,1-3H3,(H,32,37)(H,33,39)/t19-,20+,27-/m1/s1	C30H39FN4O5	554.654	URHDKSWFUVDTPZ-IOKPGSKQSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO				lincs	LSM-39471;	;formula	C30H39FN4O5
chebi:62226				L-selenocystathionine zwitterion		C7H14N2O4Se	(2S)-2-ammonio-4-{[(2R)-2-ammonio-2-carboxylatoethyl]selanyl}butanoate	L-selenocystathionine	(2S)-2-azaniumyl-4-{[(2R)-2-azaniumyl-2-carboxylatoethyl]selanyl}butanoate	ZNWYDQPOUQRDLY-WHFBIAKZSA-N	[NH3+][C@@H](CC[Se]C[C@H]([NH3+])C([O-])=O)C([O-])=O	269.16000	InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1				pmid	20387001;	;formula	C7H14N2O4Se
chebi:124375				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C32H38N4O6	574.669	InChI=1S/C32H38N4O6/c1-21-18-36(22(2)20-37)31(39)27-17-25(33-30(38)16-23-8-6-5-7-9-23)12-15-28(27)42-29(21)19-35(3)32(40)34-24-10-13-26(41-4)14-11-24/h5-15,17,21-22,29,37H,16,18-20H2,1-4H3,(H,33,38)(H,34,40)/t21-,22+,29-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	RAQZTOHDQBTNNL-UETOGOEVSA-N				lincs	LSM-35817;	;formula	C32H38N4O6
chebi:98946				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		OCHDOPTVTSINTO-FRQCXROJSA-N	InChI=1S/C21H29N3O6/c1-23-6-8-24(9-7-23)20(26)11-15-3-4-16(19(12-25)30-15)22-21(27)14-2-5-17-18(10-14)29-13-28-17/h2,5,10,15-16,19,25H,3-4,6-9,11-13H2,1H3,(H,22,27)/t15-,16+,19+/m0/s1	419.472	C21H29N3O6	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=CC4=C(C=C3)OCO4				lincs	LSM-10325;	;formula	C21H29N3O6
chebi:121703				N-(2-ethoxyphenyl)-1H-benzimidazol-2-amine		253.300	MHDRXRCSSCURNQ-UHFFFAOYSA-N	InChI=1S/C15H15N3O/c1-2-19-14-10-6-5-9-13(14)18-15-16-11-7-3-4-8-12(11)17-15/h3-10H,2H2,1H3,(H2,16,17,18)	C15H15N3O	CCOC1=CC=CC=C1NC2=NC3=CC=CC=C3N2				lincs	LSM-33146;	;formula	C15H15N3O
chebi:65465				bassiatin		C15H19NO3	Lateritin	YOKBTBNVNCFOBF-QWHCGFSZSA-N	CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C1=O	InChI=1S/C15H19NO3/c1-10(2)13-14(17)16(3)12(15(18)19-13)9-11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3/t12-,13+/m0/s1	(3S,6R)-3-benzyl-4-methyl-6-(propan-2-yl)morpholine-2,5-dione	(3S,6R)-4-methyl-6-(1-methylethyl)-3-(phenylmethyl)-2,5-morpholinedione	(3S,6R)-4-methyl-6-(1-methylethyl)-3-phenylmethyl-1,4-perhydrooxazine-2,5-dione	(3S,6R)-3-benzyl-6-isopropyl-4-methyl-2,5-morpholinedione	261.31630		chebi:46640		cas	65454-13-9;	;pmid	8557595;	;formula	C15H19NO3;	;reaxys	7466012
chebi:107449				3-(2-chlorophenyl)-N-pyridin-4-yl-2-propenamide		C14H11ClN2O	ASZXVOGHNNBRPS-UHFFFAOYSA-N	InChI=1S/C14H11ClN2O/c15-13-4-2-1-3-11(13)5-6-14(18)17-12-7-9-16-10-8-12/h1-10H,(H,16,17,18)	C1=CC=C(C(=C1)C=CC(=O)NC2=CC=NC=C2)Cl	258.703		chebi:23247		lincs	LSM-18804;	;formula	C14H11ClN2O
chebi:123471				4-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[oxo-(propan-2-ylamino)methyl]amino]ethyl]-3-oxanyl]benzamide		CC(C)NC(=O)NCC[C@@H]1CC[C@H]([C@@H](O1)CO)NC(=O)C2=CC=C(C=C2)F	ZZEIDMWSYAIZDJ-BBWFWOEESA-N	InChI=1S/C19H28FN3O4/c1-12(2)22-19(26)21-10-9-15-7-8-16(17(11-24)27-15)23-18(25)13-3-5-14(20)6-4-13/h3-6,12,15-17,24H,7-11H2,1-2H3,(H,23,25)(H2,21,22,26)/t15-,16+,17-/m0/s1	C19H28FN3O4	381.442				lincs	LSM-34913;	;formula	C19H28FN3O4
chebi:78635				fatty alcohol 16:1		240.4247	C16H32O	hexadecen-1-ol	O[*]	fatty alcohol 16:1		chebi:24026		formula	C16H32O
chebi:83976				2-methyl fatty acid anion		2-methyl-branched fatty acid anion	C3H4O2R	2-methyl-branched fatty acid(1-)	2-methyl fatty acid	2-methyl fatty acid(1-)	CC([*])C([O-])=O		chebi:67013		formula	C3H4O2R
chebi:6990				Montanin A		CZGWUKXZLUIKBU-IUYNRSMJSA-N	Montanin A	InChI=1S/C19H20O4/c1-11-7-15-17-13(10-22-15)3-2-4-14(17)19(11)8-16(23-18(19)20)12-5-6-21-9-12/h5-6,9-11,14,16H,2-4,7-8H2,1H3/t11-,14+,16+,19-/m1/s1	C[C@@H]1Cc2occ3CCC[C@@H](c23)[C@@]11C[C@H](OC1=O)c1ccoc1	C19H20O4	312.360				cas	68370-49-0;	;kegg	C09136;	;knapsack	C00003456;	;formula	C19H20O4
chebi:120797				3-chloro-N-[(2-nitrophenyl)methylideneamino]-2-pyrazinamine		SKFXGBGSVNETSS-UHFFFAOYSA-N	C1=CC=C(C(=C1)C=NNC2=NC=CN=C2Cl)[N+](=O)[O-]	277.667	C11H8ClN5O2	InChI=1S/C11H8ClN5O2/c12-10-11(14-6-5-13-10)16-15-7-8-3-1-2-4-9(8)17(18)19/h1-7H,(H,14,16)				lincs	LSM-32240;	;formula	C11H8ClN5O2
chebi:17576		chebi:10557	chebi:676808	chebi:21287		(3R)-3-hydroxy-L-aspartic acid		(2S,3R)-2-amino-3-hydroxysuccinic acid	(2S,3R)-2-amino-3-hydroxybutanedioic acid	InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m0/s1	erythro-3-Hydroxy-L-aspartic acid	(3R)-3-hydroxy-L-aspartic acid	erythro-3-Hydroxy-Ls-aspartic acid	YYLQUHNPNCGKJQ-NHYDCYSISA-N	erythro-beta-hydroxy-L-aspartic acid	149.10212	C4H7NO5	N[C@@H]([C@@H](O)C(O)=O)C(O)=O	erythro-3-Hydroxy-L-aspartate	L-erythro-beta-hydroxyaspartic acid	erythro-3-hydroxy-L-aspartic acid		chebi:48423		beilstein	2046210;	;kegg	C03961;	;metacyc	CPD-655;	;formula	C4H7NO5;	;pmid	19791805
chebi:99627				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		530.570	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	InChI=1S/C30H30N2O7/c1-17(18-5-3-2-4-6-18)31-28(34)14-21-13-23-22-12-20(8-10-24(22)39-29(23)27(15-33)38-21)32-30(35)19-7-9-25-26(11-19)37-16-36-25/h2-12,17,21,23,27,29,33H,13-16H2,1H3,(H,31,34)(H,32,35)/t17-,21+,23-,27+,29+/m1/s1	C30H30N2O7	PKVMSJKEIKOOIO-LMTPRVGTSA-N				lincs	LSM-11006;	;formula	C30H30N2O7
chebi:92669				1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione		320.387	InChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3	C16H24N4O3	HJPRDDKCXVCFOH-UHFFFAOYSA-N	CCCCN1C2=C(C(=O)N(C1=O)CCCC)N(C=N2)CC(=O)C				lincs	LSM-2837;	;formula	C16H24N4O3
chebi:67923				comosusol D		CC(C)(O)C(O)C(O)c1cc(O)c(cc1O)C(C)(C)C=C	InChI=1S/C16H24O5/c1-6-15(2,3)10-8-11(17)9(7-12(10)18)13(19)14(20)16(4,5)21/h6-8,13-14,17-21H,1H2,2-5H3	296.35880	1-[2,5-Dihydroxy-4-(2-methyl-3-buten-2-yl)phenyl]-3-methyl-1,2,3-butanetriol	C16H24O5	SLKADURYZNKIRG-UHFFFAOYSA-N				pmid	21348445;	;formula	C16H24O5
chebi:65554				Calanolide E2 (diastereoisomer of calanolide E1)		2H,8H-benzo[1,2-b:3,4-b']dipyran-8-one, 9,10-dihydro-5-hydroxy-6-(3-hydroxy-2-methyl-1-oxobutyl)-2,2-dimethyl-10-propyl-	InChI=1S/C22H28O6/c1-6-7-13-10-15(24)27-21-16(13)20-14(8-9-22(4,5)28-20)19(26)17(21)18(25)11(2)12(3)23/h8-9,11-13,23,26H,6-7,10H2,1-5H3	2,2-Dimethyl-5-hydroxy-6-(1-oxo-2-methyl-3-hydroxybutyl)-10-propyl-benzo[1,2-b'4,3-b']dipyran-8-one	5-hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-9,10-dihydropyrano[2,3-f]chromen-8-one	C22H28O6	QVXVUACNNIWBIU-UHFFFAOYSA-N	CCCC1CC(=O)Oc2c1c1OC(C)(C)C=Cc1c(O)c2C(=O)C(C)C(C)O	5-hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-8-one	388.45410				pmid	8792623;	;formula	C22H28O6
chebi:65982				guangsangon K		626.60610	InChI=1S/C35H30O11/c1-15-10-23(19-5-2-16(36)12-26(19)40)29(31(42)20-6-3-17(37)13-27(20)41)24(11-15)30-25(39)9-8-22(32(30)43)35-34(45)33(44)21-7-4-18(38)14-28(21)46-35/h2-9,11-14,23-24,29,34-41,43,45H,10H2,1H3/t23-,24-,29-,34+,35-/m1/s1	(2R,3R)-2-{3-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-3,7-dihydroxy-2,3-dihydro-4H-chromen-4-one	C35H30O11	CC1=C[C@H]([C@@H]([C@H](C1)c1ccc(O)cc1O)C(=O)c1ccc(O)cc1O)c1c(O)ccc([C@H]2Oc3cc(O)ccc3C(=O)[C@@H]2O)c1O	XFBBWTUEALDZHM-IZJPYPARSA-N		chebi:76224	chebi:48039		pmid	15467233;	;formula	C35H30O11;	;reaxys	9891559
chebi:76872				2-iminobutanoic acid		InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H,6,7)	101.10390	2-iminobutanoic acid	WRBRCYPPGUCRHW-UHFFFAOYSA-N	CCC(=N)C(O)=O	2-iminobutyric acid	C4H7NO2		chebi:33272	chebi:25384		reaxys	1850179;	;formula	C4H7NO2;	;pmid	22094463
chebi:39700				(2S)-2-[(2R,4S,5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-\{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy\}ethyl)-4-methyl-1,3-thiazolidin-2-yl]-2-hydroxypropanoic acid		516.40142	InChI=1S/C15H26N4O10P2S/c1-8-11(4-5-28-31(26,27)29-30(23,24)25)32-13(15(3,22)14(20)21)19(8)7-10-6-17-9(2)18-12(10)16/h6,8,11,13,22H,4-5,7H2,1-3H3,(H,20,21)(H,26,27)(H2,16,17,18)(H2,23,24,25)/t8-,11-,13+,15+/m0/s1	(2S)-2-[(2R,4S,5S)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazolidin-2-yl]-2-hydroxypropanoic acid	[H]OC(=O)[C@@](O[H])(C([H])([H])[H])[C@@]1([H])S[C@@]([H])(C([H])([H])C([H])([H])O[P@@](=O)(O[H])OP(=O)(O[H])O[H])[C@@]([H])(N1C([H])([H])c1c([H])nc(nc1N([H])[H])C([H])([H])[H])C([H])([H])[H]	C15H26N4O10P2S	TYOXZTVUMWOHPA-JPRMETQZSA-N	1-(2-{(2S,4R,5R)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(1S)-1-carboxy-1-hydroxyethyl]-4-methyl-1,3-thiazolidin-5-yl}ethoxy)-1,1,3,3-tetrahydroxy-1lambda~5~-diphosphox-1-en-2-ium 3-oxide				pdbechem	1TP;	;formula	C15H26N4O10P2S
chebi:537519		chebi:40847		L-aspartic acid 4-semialdehyde betaine		(2S)-2-ammonio-4-oxobutanoate	aspartate semi-aldehyde	L-aspartate 4-semialdehyde	117.10330	L-2-ammonio-4-oxobutanoate	[H]C(=O)C[C@H]([NH3+])C([O-])=O	HOSWPDPVFBCLSY-VKHMYHEASA-N	C4H7NO3	InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1				pdbechem	AS2;	;pmid	18054225;	;formula	C4H7NO3	117.10330
chebi:35413				methanediamine		46.07182	CH6N2	diaminomethane	InChI=1S/CH6N2/c2-1-3/h1-3H2	methanediamine	NCN	RTWNYYOXLSILQN-UHFFFAOYSA-N		chebi:35411	chebi:35412		beilstein	1696889;	;cas	2372-88-5;	;gmelin	163933;	;formula	CH6N2
chebi:34125				10-Nitro-9Z,12Z-octadecadienoic acid		10-Nitro-9Z,12Z-octadecadienoic acid	10-Nitro-9Z,12Z-octadecadienoate	10-nitro-9-cis,12-cis-octadecadienoic acid	(9E,12Z)-10-nitrooctadeca-9,12-dienoic acid	12-Nitro-9,12-octadecadienoic acid	(9Z,12Z)-10-Nitrooctadeca-9,12-dienoic acid	LNO2	CCCCC\\C=C/C\\C(=C/CCCCCCCC(O)=O)[N+]([O-])=O	LELVHAQTWXTCLY-XYWKCAQWSA-N	InChI=1S/C18H31NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h8,11,15H,2-7,9-10,12-14,16H2,1H3,(H,20,21)/b11-8-,17-15+	10-nitro-9-cis,12-cis-octadecadienoate	(9E,12Z)-10-Nitrooctadeca-9,12-dienoic acid	10-Nitro-9,12-octadecadienoate	325.444	10-Nitro-9,12-octadecadienoic acid	C18H31NO4	12-Nitro-9,12-octadecadienoate				pdbechem	LNA;	;kegg	C13800;	;hmdb	HMDB05049;	;formula	C18H31NO4;	;cas	774603-04-2;	;pmid	16537525	16227625
chebi:126870				N-[(2S,3R)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C30H37N5O6	KBNILDCQMNAARZ-LJKQEARRSA-N	InChI=1S/C30H37N5O6/c1-18-15-35(19(2)17-36)29(38)24-14-23(31-27(37)13-22-9-7-6-8-10-22)11-12-25(24)40-26(18)16-34(5)30(39)32-28-20(3)33-41-21(28)4/h6-12,14,18-19,26,36H,13,15-17H2,1-5H3,(H,31,37)(H,32,39)/t18-,19-,26-/m1/s1	563.646	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@H](C)CO		chebi:22160		lincs	LSM-38433;	;formula	C30H37N5O6
chebi:16729		chebi:5148		formyl dihydrogen phosphate		Formyl phosphate	(formyloxy)phosphonic acid	formyl dihydrogen phosphate	TVISEJUYYBUVNV-UHFFFAOYSA-N	[H]C(=O)OP(O)(O)=O	CH3O5P	formic phosphoric monoanhydride	InChI=1S/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)	126.00528		chebi:16826		kegg	C02405;	;formula	CH3O5P
chebi:85358				(3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvic acid		InChI=1S/C9H10O5/c10-5-2-1-4(7-8(5)14-7)3-6(11)9(12)13/h3,5,7-8,10H,1-2H2,(H,12,13)/b4-3+/t5-,7-,8+/m1/s1	AWPQUULTGMQXTH-UXOMXHMNSA-N	O[C@@H]1CC\\C(=C/C(=O)C(O)=O)[C@H]2O[C@@H]12	C9H10O5	(3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]-2-oxopropanoic acid	epoxy-3E-H2HPP	198.17270		chebi:32955	chebi:35910	chebi:51689	chebi:35681		metacyc	CPD-17551;	;formula	C9H10O5;	;pmid	23317005
chebi:115466				3-(4-ethoxyphenyl)-1-[3-(4-morpholinyl)propyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]urea		C29H42N4O3	WXVKUPMEDPTHBL-UHFFFAOYSA-N	494.670	CCCN1CCCC2=C1C=CC(=C2)CN(CCCN3CCOCC3)C(=O)NC4=CC=C(C=C4)OCC	InChI=1S/C29H42N4O3/c1-3-14-32-16-5-7-25-22-24(8-13-28(25)32)23-33(17-6-15-31-18-20-35-21-19-31)29(34)30-26-9-11-27(12-10-26)36-4-2/h8-13,22H,3-7,14-21,23H2,1-2H3,(H,30,34)				lincs	LSM-26923;	;formula	C29H42N4O3
chebi:57459				(6S)-6-hydroxyhyoscyaminium		(6S)-6-hydroxyhyoscyaminium cation	(6S)-6-hydroxyhyoscyamine	WTQYWNWRJNXDEG-VXUTWAGNSA-O	InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/p+1/t12-,13-,14?,15+,16-/m0/s1	(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]oct-3-yl tropate	C17H24NO4	(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate	306.37680	C[NH+]1[C@H]2C[C@@H](C[C@@H]1[C@@H](O)C2)OC(=O)C(CO)c1ccccc1				formula	C17H24NO4
chebi:127331				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		C27H32Cl2F3N3O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	InChI=1S/C27H32Cl2F3N3O4/c1-16-12-35(17(2)15-36)26(38)20-11-19(33-25(37)8-9-27(30,31)32)5-7-23(20)39-24(16)14-34(3)13-18-4-6-21(28)22(29)10-18/h4-7,10-11,16-17,24,36H,8-9,12-15H2,1-3H3,(H,33,37)/t16-,17+,24+/m0/s1	WYNCONGFJQZCFS-OBWXTZQISA-N	590.463		chebi:23697		lincs	LSM-38890;	;formula	C27H32Cl2F3N3O4
chebi:81414				Demethylphosphinothricin		C4H10NO4P	167.10030	InChI=1S/C4H10NO4P/c5-3(4(6)7)1-2-10(8)9/h3,10H,1-2,5H2,(H,6,7)(H,8,9)/t3-/m0/s1	IDBRULKICVRMNG-VKHMYHEASA-N	N[C@@H](CCP(O)=O)C(O)=O	(2S)-2-Amino-4-(hydroxyphosphinyl)butanoic acid		chebi:83925		cas	85178-62-7;	;kegg	C17962;	;formula	C4H10NO4P
chebi:3176		chebi:499968		brinzolamide		383.50700	C12H21N3O5S3	InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1	HCRKCZRJWPKOAR-JTQLQIEISA-N	(4R)-4-(ethylamino)-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide	Brinzolamide	Azopt	CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O		chebi:35358		wikipedia	Brinzolamide;	;beilstein	9651552;	;lincs	LSM-3677;	;kegg	D00652	C07760;	;formula	C12H21N3O5S3;	;cas	138890-62-7;	;drugbank	DB01194;	;pdbechem	BZ1
chebi:66383				michaolide J		[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\\C(C)=C\\C[C@H](OC(C)=O)\\C(C)=C\\C[C@@H](OC(C)=O)[C@](C)(O)[C@H]2OC(C)=O)OC(C)=O	550.59470	FFMDUIKBNZDKNL-LXGVGBMYSA-N	(3aR,4R,6E,9S,10E,13R,14S,15S,15aS)-14-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,9,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-4,9,13,15-tetrayl tetraacetate	C28H38O11	InChI=1S/C28H38O11/c1-14-9-11-21(35-17(4)29)15(2)10-12-23(37-19(6)31)28(8,34)26(38-20(7)32)25-24(16(3)27(33)39-25)22(13-14)36-18(5)30/h9-10,21-26,34H,3,11-13H2,1-2,4-8H3/b14-9+,15-10+/t21-,22+,23+,24+,25-,26-,28-/m0/s1		chebi:37581	chebi:47622	chebi:26878		reaxys	11101580;	;formula	C28H38O11;	;pmid	17473465
chebi:72876				cardiolipin 62:2(2-)		CL 62:2	C71H132O17P2		chebi:62237		pmid	19656950;	;formula	C71H132O17P2
chebi:97007				4,4,4-trifluoro-N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbutanamide		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)CCC(F)(F)F)N=N2)[C@H](C)CO	CMMUKIKJYLMGMW-UXLLHSPISA-N	InChI=1S/C20H32F3N5O4/c1-14-9-28(15(2)12-29)19(31)5-4-8-27-10-16(24-25-27)13-32-17(14)11-26(3)18(30)6-7-20(21,22)23/h10,14-15,17,29H,4-9,11-13H2,1-3H3/t14-,15+,17-/m0/s1	463.495	C20H32F3N5O4		chebi:24995		lincs	LSM-8386;	;formula	C20H32F3N5O4
chebi:131593				3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid		C9H16O9	CLRLHXKNIYJWAW-YOQZMRDMSA-N	InChI=1S/C9H16O9/c10-2-4(12)6(14)7-5(13)3(11)1-9(17,18-7)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/t3-,4+,5+,6+,7+,9-/m0/s1	beta-KDN	2-keto-3-deoxy-D-glycero-beta-D-galacto-nononic acid	deamino-beta-neuraminic acid	268.218	O1[C@@]([C@@H]([C@@H](CO)O)O)([C@H](O)[C@@H](O)C[C@]1(C(O)=O)O)[H]		chebi:71429		metacyc	CPD-10734;	;pmid	18986982;	;formula	C9H16O9;	;reaxys	3555043
chebi:93161				2-[[4-(1-pyrrolidinyl)-6-[2-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethanol		C1CCN(C1)C2=NC(=NC(=N2)NCCO)NC3=CC=CC=C3C(F)(F)F	XJNYPHZFAAXNHO-UHFFFAOYSA-N	368.357	InChI=1S/C16H19F3N6O/c17-16(18,19)11-5-1-2-6-12(11)21-14-22-13(20-7-10-26)23-15(24-14)25-8-3-4-9-25/h1-2,5-6,26H,3-4,7-10H2,(H2,20,21,22,23,24)	C16H19F3N6O				lincs	LSM-3478;	;formula	C16H19F3N6O
chebi:80049				coelichelin		C[C@@H](O)[C@@H](NC(=O)[C@H](N)CCCN(O)C=O)C(=O)N(O)CCC[C@H](NC(=O)[C@H](N)CCCN(O)C=O)C(O)=O	N(2)-(N(5)-formyl-N(5)-hydroxy-D-ornithyl)-N(5)-(N(5)-formyl-N(5)-hydroxy-D-ornithyl-D-allothreonyl)-N(5)-hydroxy-L-ornithine	565.57470	ZPJLQAOTGYKOBJ-OVYGPGRDSA-N	C21H39N7O11	InChI=1S/C21H39N7O11/c1-13(31)17(25-19(33)15(23)6-3-9-27(38)12-30)20(34)28(39)10-4-7-16(21(35)36)24-18(32)14(22)5-2-8-26(37)11-29/h11-17,31,37-39H,2-10,22-23H2,1H3,(H,24,32)(H,25,33)(H,35,36)/t13-,14-,15-,16+,17-/m1/s1		chebi:48030	chebi:24650	chebi:24079		kegg	C15719;	;pmid	21342472;	;formula	C21H39N7O11
chebi:48954		chebi:4577	chebi:23756		7,8-dihydroneopterin 3'-phosphate		2-amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine phosphate	C9H14N5O7P	(2R,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl dihydrogen phosphate	PLSQMGZYOGSOCE-XINAWCOVSA-N	InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1	335.21072	Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP(O)(O)=O	Dihydroneopterin phosphate				beilstein	2313670;	;kegg	C05925;	;formula	C9H14N5O7P
chebi:28163		chebi:4992	chebi:21131		iron(III) hydroxamate		iron(III) hydroxamates	Fe(III)hydroxamate	[*]C1=[O][Fe]234(ON1)ONC([*])=[O]2.[*]C(NO3)=[O]4	Fe(III) hydroxamates	Fe(III) hydroxamate	232.91700	Fe(III)hydroxamic acid	C3H3FeN3O6R3				kegg	C06227;	;formula	C3H3FeN3O6R3
chebi:73598				Lys-Asp-Tyr		InChI=1S/C19H28N4O7/c20-8-2-1-3-13(21)17(27)22-14(10-16(25)26)18(28)23-15(19(29)30)9-11-4-6-12(24)7-5-11/h4-7,13-15,24H,1-3,8-10,20-21H2,(H,22,27)(H,23,28)(H,25,26)(H,29,30)/t13-,14-,15-/m0/s1	424.44820	K-D-Y	NCCCC[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	L-Lys-L-Asp-L-Tyr	KDY	C19H28N4O7	L-lysyl-L-alpha-aspartyl-L-tyrosine	NTBFKPBULZGXQL-KKUMJFAQSA-N		chebi:47923		reaxys	15609625;	;formula	C19H28N4O7
chebi:36432				2-methylbut-2-enoic acid		C5H8O2	2,3-dimethylacrylic acid	[H]C(C)=C(C)C(O)=O	2-methyl-2-butenoic acid	methylmethacrylic acid	InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)	100.11582	2-methylcrotonic acid	UIERETOOQGIECD-UHFFFAOYSA-N	tiglic acid	2-methylbut-2-enoic acid	alpha-methylcrotonic acid		chebi:25413	chebi:79020	chebi:26666	chebi:62499		cas	13201-46-2;	;formula	C5H8O2;	;gmelin	217675;	;beilstein	8541120;	;reaxys	8541120;	;pmid	7558511
chebi:29302				tritide		tritide	[3H-]	(3)H(-)	InChI=1S/H/q-1/i1+2	T	t(+)(e(-))2	KLGZELKXQMTEMM-NJFSPNSNSA-N	T(-)	3.01605		chebi:29239		formula	T
chebi:28936		chebi:6165	chebi:21934	chebi:7662	chebi:19438	chebi:12702		2-acyl-sn-glycero-3-phosphoethanolamine		C6H13NO7PR	O-(2-Acyl-sn-glycero-3-phospho)-ethanolamine	NCCOP(O)(=O)OC[C@@H](CO)OC([*])=O	L-1-Lysophosphatidylethanolamine		chebi:64574		kegg	C05973;	;formula	C6H13NO7PR;	;lipid_maps_instance	LMGP0205AA00
chebi:86618				ethyl heptanoate		heptanoic acid ethyl ester	Wine oil	Grape oil	Enanthic acid ethyl ester	Oenanthic ether	C9H18O2	Ethyl enanthate	158.23800	InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3	CCCCCCC(=O)OCC	ethyl heptanoate	TVQGDYNRXLTQAP-UHFFFAOYSA-N		chebi:78206		wikipedia	Ethyl_heptanoate;	;hmdb	HMDB00798;	;formula	C9H18O2;	;cas	106-30-9;	;pmid	25842306;	;reaxys	1752311
chebi:17933		chebi:19815	chebi:46387	chebi:13931	chebi:3304		calcidiol		calcidiol	(5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol	400.63706	25-hydroxycholecalciferol	Calcifediol anhydrous	(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol	25-Hydroxyvitamin D3	JWUBBDSIWDLEOM-DTOXIADCSA-N	Calcidiol	(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol	InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1	25(OH)D3	25-hydroxyvitamin D3	(3S,5Z,7E)-9,10-secocholesta-5,7,10-triene-3,25-diol	calcifediolum	Calcifediol	Rayaldee	C27H44O2	[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)(C)O	calcifediol	3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL				wikipedia	Calcifediol;	;cas	19356-17-3;	;pdbechem	VDY;	;kegg	C01561;	;formula	C27H44O2;	;lipid_maps_instance	LMST03020246;	;beilstein	4270041;	;drugbank	DB00146;	;pmid	18689406	22487892	22536761	23566108	16549446	9080330	23090338;	;reaxys	4270041
chebi:126893				4-[(3aR,4R,9bR)-1-[cyclohexyl(oxo)methyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		C1CCC(CC1)C(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CC=C(C=C5)C#N)N[C@H]3CO	415.528	InChI=1S/C26H29N3O2/c27-15-17-6-8-18(9-7-17)20-10-11-23-22(14-20)25-21(24(16-30)28-23)12-13-29(25)26(31)19-4-2-1-3-5-19/h6-11,14,19,21,24-25,28,30H,1-5,12-13,16H2/t21-,24+,25-/m1/s1	C26H29N3O2	RPJFVTCWZHMVQZ-IEZKXTBUSA-N				lincs	LSM-38456;	;formula	C26H29N3O2
chebi:90791				3-(1-hydroxyethyl)bacteriochlorophyllide a(2-)		3-deacetyl-3-(1-hydroxyethyl)bacteriochlorophyllide a	3-desacetyl-3-(1-hydroxyethyl)bacteriochlorophyllide a(2-)	632.990	C35H36MgN4O6	SKJGCVZHIGFNAI-RFWPBIQDSA-K	{3-[(3S,4S,13R,14R)-14-ethyl-9-(1-hydroxyethyl)-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-13,14-dihydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(4-)}magnesate(2-)	InChI=1S/C35H39N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-15,18-20,40H,8-10H2,1-7H3,(H3,36,37,38,39,41,42,43);/q-1;+2/p-3/t14-,15+,18?,19-,20+;/m1./s1	C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(O)C	3-hydroxyethylbacteriochlorophyllide a(2-)		chebi:35757		pmid	26088139;	;formula	C35H36MgN4O6
chebi:39031				perfluoro-4-methylquinolizidine		perfluoro-4-methyloctahydroquinolizine	C10F19N	495.08340	FC(F)(F)C1(F)N2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C1(F)F	FMOQ	F-4-methyloctahydroquinolizine	UIOCPFVEDHPJES-UHFFFAOYSA-N	1,1,2,2,3,3,4,4,6,7,7,8,8,9,9,9a-hexadecafluoro-6-(trifluoromethyl)octahydro-2H-quinolizine	InChI=1S/C10F19N/c11-1(12)3(15,16)7(23)4(17,18)2(13,14)6(21,22)10(28,29)30(7)8(24,5(1,19)20)9(25,26)27				beilstein	6016986;	;pmid	6878360	6703924;	;formula	C10F19N;	;reaxys	6016986
chebi:128113				1-cyclohexyl-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO	C32H46N4O5	VLYSFBPSHIXFSY-HFZPWKHCSA-N	InChI=1S/C32H46N4O5/c1-22-18-36(23(2)21-37)31(38)17-25-16-27(34-32(39)33-26-8-6-5-7-9-26)12-15-29(25)41-30(22)20-35(3)19-24-10-13-28(40-4)14-11-24/h10-16,22-23,26,30,37H,5-9,17-21H2,1-4H3,(H2,33,34,39)/t22-,23+,30+/m1/s1	566.733				lincs	LSM-39669;	;formula	C32H46N4O5
chebi:116303				2-(2-furanyl)-3-(2-furanylmethylideneamino)-7-nitro-1,2-dihydroquinazolin-4-one		InChI=1S/C17H12N4O5/c22-17-13-6-5-11(21(23)24)9-14(13)19-16(15-4-2-8-26-15)20(17)18-10-12-3-1-7-25-12/h1-10,16,19H	C1=COC(=C1)C=NN2C(NC3=C(C2=O)C=CC(=C3)[N+](=O)[O-])C4=CC=CO4	352.302	C17H12N4O5	PHWOXXWDZBNAIG-UHFFFAOYSA-N				lincs	LSM-27758;	;formula	C17H12N4O5
chebi:17036		chebi:14138	chebi:4498	chebi:23679		dibenzo[1,4]dioxine-2,3-dione		O=c1cc2oc3ccccc3oc2cc1=O	OEZWQQMRIGCJRU-UHFFFAOYSA-N	C12H6O4	Diphenylene dioxide 2,3-quinone	dibenzo[b,e][1,4]dioxine-2,3-dione	214.17364	InChI=1S/C12H6O4/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H	Dibenzo[1,4]dioxin-2,3-dione	Diphenylenedioxide-2,3-quinone	oxanthrene-2,3-dione		chebi:25622		beilstein	1376588;	;cas	6859-47-8;	;kegg	C03861;	;formula	C12H6O4
chebi:37525		chebi:21967	chebi:45955	chebi:31757		O-phospho-L-threonine		C[C@@H](OP(O)(O)=O)[C@H](N)C(O)=O	(2S,3R)-2-amino-3-hydroxybutanoic acid 3-phosphate	199.09910	Threoninium dihydrogen phosphate	USRGIUJOYOXOQJ-GBXIJSLDSA-N	threonine phosphate ester	C4H10NO6P	L-Threonine phosphate	O3-phosphothreonine	InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1	O-phospho-L-threonine	Phosphothreonine	O-phosphono-L-threonine	L-Threonine O-3-phosphate		chebi:83822		cas	1114-81-4;	;pdbechem	TPO;	;kegg	C12147;	;formula	C4H10NO6P	199.09910;	;beilstein	1727078;	;pmid	21440422	16445015	15022197	16534760	17087151	8756262	7541792	16289358	11782793	15745821;	;reaxys	1727078
chebi:52665				Alexa Fluor 514 para-isomer		CC1CC(C)(C)Nc2c1cc1c(-c3cc(ccc3C(O)=O)C(=O)ON3C(=O)CCC3=O)c3ccc(=[NH2+])c(c3oc1c2S(O)(=O)=O)S([O-])(=O)=O	C31H27N3O13S2	6-(2-carboxy-5-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-9-iminio-2,2,4-trimethyl-12-sulfo-1,3,4,9-tetrahydro-2H-chromeno[3,2-g]quinoline-10-sulfonate	TWPRREWKQAKFJX-UHFFFAOYSA-N	713.68800	InChI=1S/C31H27N3O13S2/c1-13-12-31(2,3)33-24-17(13)11-19-23(16-6-7-20(32)27(48(40,41)42)25(16)46-26(19)28(24)49(43,44)45)18-10-14(4-5-15(18)29(37)38)30(39)47-34-21(35)8-9-22(34)36/h4-7,10-11,13,32-33H,8-9,12H2,1-3H3,(H,37,38)(H,40,41,42)(H,43,44,45)				formula	C31H27N3O13S2
chebi:59512				cilastatin(1-)		DHSUYTOATWAVLW-WFVMDLQDSA-M	357.44500	(2R)-2-amino-3-{[(5Z)-6-carboxy-6-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hex-5-en-1-yl]sulfanyl}propanoate	cilastatin anion	C16H25N2O5S	CC1(C)C[C@@H]1C(=O)N\\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O	(2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoate	InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-1/b12-6-/t10-,11+/m1/s1		chebi:35695		beilstein	8168990;	;formula	C16H25N2O5S
chebi:105351				4-(4-methylphenyl)-2-[[oxo-(2-oxo-1-benzopyran-3-yl)methyl]amino]-3-thiophenecarboxylic acid ethyl ester		433.478	UFHWVWRZLRXBCC-UHFFFAOYSA-N	C24H19NO5S	InChI=1S/C24H19NO5S/c1-3-29-24(28)20-18(15-10-8-14(2)9-11-15)13-31-22(20)25-21(26)17-12-16-6-4-5-7-19(16)30-23(17)27/h4-13H,3H2,1-2H3,(H,25,26)	CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)C)NC(=O)C3=CC4=CC=CC=C4OC3=O				lincs	LSM-16714;	;formula	C24H19NO5S
chebi:6568				Lunularin		InChI=1S/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2	214.260	Lunularin	C14H14O2	3,4'-Ethylenebisphenol	Oc1ccc(CCc2cccc(O)c2)cc1	ILEYXPCRQKRNIJ-UHFFFAOYSA-N				cas	37116-80-6;	;kegg	C10269;	;knapsack	C00002889;	;formula	C14H14O2
chebi:86947				Syringin acetate		InChI=1S/C27H34O14/c1-14(28)35-10-8-9-19-11-20(33-6)23(21(12-19)34-7)41-27-26(39-18(5)32)25(38-17(4)31)24(37-16(3)30)22(40-27)13-36-15(2)29/h8-9,11-12,22,24-27H,10,13H2,1-7H3/b9-8+/t22-,24-,25+,26-,27+/m1/s1	KEQKIMKYTIOSCP-WSUMOVQPSA-N	CC(=O)OC/C=C/C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(C)=O)O2)OC(C)=O)OC(C)=O)OC(C)=O)OC	582.194855768	C27H34O14				formula	C27H34O14
chebi:86861				lignin cw compound-3047		InChI=1S/C15H20O3S2/c1-5-19-11-8-9-7-10(17-3)13(16)14(18-4)12(9)15(11)20-6-2/h7-8,15-16H,5-6H2,1-4H3	UYMNRMCDFJADTE-UHFFFAOYSA-N	C15H20O3S2	312.08538649999997	CCSC1=CC2=CC(=C(C(=C2C1SCC)OC)O)OC		chebi:37910		formula	C15H20O3S2
chebi:80366				(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid ethyl ester		CCOC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	C22H34O2	330.50420	EPA ethyl ester	InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-	SSQPWTVBQMWLSZ-AAQCHOMXSA-N		chebi:35748		cas	86227-47-6;	;kegg	C16184;	;formula	C22H34O2
chebi:62191				beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp		beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannose	beta-D-Man-(1->2)-beta-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man	990.85890	ZCGPVVYLORSUFA-GABJOYHZSA-N	C36H62O31	beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose	OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O	InChI=1S/C36H62O31/c37-1-7-14(44)20(50)27(31(56)57-7)64-35-28(21(51)15(45)10(4-40)61-35)66-33-25(55)26(18(48)12(6-42)59-33)63-34-30(23(53)17(47)9(3-39)60-34)67-36-29(22(52)16(46)11(5-41)62-36)65-32-24(54)19(49)13(43)8(2-38)58-32/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36+/m1/s1				formula	C36H62O31
chebi:86168				1-hexadecanoyl-2-docosanoyl-sn-glycero-3-phosphocholine		818.19830	C46H92NO8P	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	(2R)-2-(docosanoyloxy)-3-(hexadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(16:0/22:0)	InChI=1S/C46H92NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h44H,6-43H2,1-5H3/t44-/m1/s1	GPCho(16:0/22:0)	GHBAFISLPNCOEP-USYZEHPZSA-N	1-Palmitoyl-2-behenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(16:0/22:0)		chebi:66861		hmdb	HMDB07985;	;formula	C46H92NO8P;	;lipid_maps_instance	LMGP01010636
chebi:83182				beta-D-glucosyl-(1<->1')-N-acylpentadecasphingosine		C22H40NO8R	beta-D-glucosyl-(1<->1')-N-acyl-(4E)-pentadecasphing-4-enine	CCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	GlcCer(d15:1(4E))		chebi:83264		pmid	23260625;	;formula	C22H40NO8R
chebi:63000				1-O-(alpha-D-glucopyranosyl)-N-icosa-11,14-dienoylphytosphingosine		alpha-GlcCer C20:2	770.13110	C44H83NO9	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\\C=C/C\\C=C/CCCCC	Glcalpha-Cer(t18:0/20:2)	(11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-glucopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide	WSXMIFGRYXQZQZ-ZIAYHSIXSA-N	InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(48)45-36(35-53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36-38,40-44,46-47,49-52H,3-10,12,14-16,19-35H2,1-2H3,(H,45,48)/b13-11-,18-17-/t36-,37+,38+,40-,41+,42-,43+,44-/m0/s1		chebi:59389		pmid	24076636	20529677	21376639;	;formula	C44H83NO9;	;reaxys	20453350
chebi:88605				PI(18:1(11Z)/16:1(9Z))		PI(34:2)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])(O)=O	InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13-16,35,38-43,46-50H,3-12,17-34H2,1-2H3,(H,51,52)/b15-13-,16-14-/t35-,38?,39-,40?,41?,42?,43-/m1/s1	[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(18:1/16:1)	Phosphatidylinositol(34:2)	835.055	OFWQGVZVLYOZNF-IZGNVWOTSA-N	1-Vaccenoyl-2-palmitoleoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(18:1w7/16:1w7)	PIno(34:2)	PI(18:1w7/16:1w7)	PIno(18:1n7/16:1n7)	C43H79O13P	Phosphatidylinositol(18:1/16:1)	Phosphatidylinositol(18:1n7/16:1n7)	PI(18:1n7/16:1n7)	PIno(18:1w7/16:1w7)	1-(11Z-Octadecenoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(18:1/16:1)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09823;	;metacyc	Phosphatidylinositols;	;formula	C43H79O13P;	;pmid	20671299
chebi:28613		chebi:24093	chebi:5152		Formyl-N-acetyl-5-methoxykynurenamine		AFMK	InChI=1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)	Formyl-N-acetyl-5-methoxykynurenamine	C13H16N2O4	JYWNYMJKURVPFH-UHFFFAOYSA-N	264.278	formyl-N-acetyl-5-methoxykynurenamine	N-[3-(2-Formamido-5-methoxy-phenyl)-3-oxo-propyl]acetamide	N-[3-(2-formamido-5-methoxyphenyl)-3-oxopropyl]acetamide	N-Acetyl-N-formyl-5-methoxykynurenamine	COc1ccc(NC=O)c(c1)C(=O)CCNC(C)=O		chebi:24990		cas	52450-38-1;	;kegg	C05642;	;hmdb	HMDB04259;	;pmid	16150112	12865098;	;formula	C13H16N2O4
chebi:73531				Leu-Leu		leucylleucine	L-leucyl-L-leucine	C12H24N2O3	LL dipeptide	LCPYQJIKPJDLLB-UWVGGRQHSA-N	CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(O)=O	InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t9-,10-/m0/s1	H-L-Leu-L-Leu-OH	H-Leu-Leu-OH	244.33060	LL	L-Leu-L-Leu		chebi:46761		hmdb	HMDB28933;	;formula	C12H24N2O3;	;cas	3303-31-9;	;metacyc	L-LEUCYL-L-LEUCINE;	;pmid	18304	11437213	22308371	1312413;	;reaxys	1727877
chebi:127242				(3aR,4S,9bS)-4-(hydroxymethyl)-N-(2-methoxyphenyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		InChI=1S/C28H31N3O4/c1-30-24-13-10-19(18-8-11-20(34-2)12-9-18)16-22(24)27-21(25(30)17-32)14-15-31(27)28(33)29-23-6-4-5-7-26(23)35-3/h4-13,16,21,25,27,32H,14-15,17H2,1-3H3,(H,29,33)/t21-,25+,27-/m0/s1	CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC=C(C=C4)OC)C(=O)NC5=CC=CC=C5OC)CO	473.564	QRXKWOGYJQUWPZ-BBVXACFBSA-N	C28H31N3O4				lincs	LSM-38802;	;formula	C28H31N3O4
chebi:27817		chebi:21912	chebi:7530		alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer		1307.365	C56H96N3O31R	[C@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C(O)=O)CO)O[C@@H]3[C@H]([C@H](O[C@@H]4[C@H]([C@H](O[C@@H]5[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]5O)O)CO)O[C@@H]([C@@H]4O)CO)O)O[C@H](CO)[C@H]3O)NC(C)=O	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		chebi:36543		formula	C56H96N3O31R
chebi:87292				3,3-dimethoxy-1-phenylpropane-1,2-dione		COC(OC)C(=O)C(=O)c1ccccc1	3,3-dimethoxy-1-phenylpropane-1,2-dione	208.21060	IUNQJUIIJBHXDU-UHFFFAOYSA-N	InChI=1S/C11H12O4/c1-14-11(15-2)10(13)9(12)8-6-4-3-5-7-8/h3-7,11H,1-2H3	C11H12O4		chebi:76224	chebi:51869	chebi:25698		reaxys	4743805;	;formula	C11H12O4
chebi:28679		chebi:230	chebi:18580	chebi:86000		5-hydroxy-2,4-dioxopentanoic acid		5-hydroxy-2,4-dioxopentanoic acid	5-hydroxy-2,4-dioxovaleric acid	146.09810	hydroxyacetylpyruvic acid	OCC(=O)CC(=O)C(O)=O	C5H6O5	InChI=1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h6H,1-2H2,(H,9,10)	PHPQIPPBBQUFII-UHFFFAOYSA-N		chebi:67265	chebi:35868	chebi:35871		kegg	C05406;	;formula	C5H6O5
chebi:73443				Asp-Val-Pro-Pro		InChI=1S/C19H30N4O7/c1-10(2)15(21-16(26)11(20)9-14(24)25)18(28)22-7-3-5-12(22)17(27)23-8-4-6-13(23)19(29)30/h10-13,15H,3-9,20H2,1-2H3,(H,21,26)(H,24,25)(H,29,30)/t11-,12-,13-,15-/m0/s1	DVPP	NVMMUAUTQCWYHD-ABHRYQDASA-N	C19H30N4O7	L-alpha-aspartyl-L-valyl-L-prolyl-L-proline	L-Asp-L-Val-L-Pro-L-Pro	CC(C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O	D-V-P-P	426.46410		chebi:48030		formula	C19H30N4O7
chebi:85558				2-imino-1,2,3,4-tetrahydroquinazolin-4-one		2-amino-3H-quinazolin-4-one	161.16070	SDTFBAXSPXZDKC-UHFFFAOYSA-N	2-imino-2,3-dihydroquinazolin-4(1H)-one	C8H7N3O	InChI=1S/C8H7N3O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H,(H3,9,10,11,12)	N=c1[nH]c2ccccc2c(=O)[nH]1	2-aminoquinazolin-4-ol	NCI 51782				reaxys	608531;	;formula	C8H7N3O
chebi:4906				etidronate disodium		GWBBVOVXJZATQQ-UHFFFAOYSA-L	sodium ethydronate	249.99190	disodium ethanol-1,1-diphosphonate	1-hydroxyethylidene-1,1-diphosphonic acid disodium salt	disodium (1-hydroxyethane-1,1-diyl)bis[hydrogen (phosphonate)]	disodium ethydronate	disodium ethane-1-hydroxy-1,1-diphosphonate	Didronel	disodium etidronate	disodium 1-hydroxyethylidene phosphonate	C2H6Na2O7P2	(1-hydroxyethylidene)diphosphonic acid, disodium salt	[Na+].[Na+].CC(O)(P(O)([O-])=O)P(O)([O-])=O	sodium ethidronate	sodium etidronate	InChI=1S/C2H8O7P2.2Na/c1-2(3,10(4,5)6)11(7,8)9;;/h3H,1H3,(H2,4,5,6)(H2,7,8,9);;/q;2*+1/p-2	(1-hydroxyethane-1,1-diyl)diphosphonic acid disodium salt	disodium (1-hydroxyethylidene)diphosphonate	disodium dihydrogen (1-hydroxyethylidene)diphosphonate				kegg	D00314;	;hmdb	HMDB15210;	;formula	C2H6Na2O7P2;	;cas	7414-83-7;	;drugbank	DB01077;	;pmid	106728	3933343	6280538	824086	3100312	11484098;	;reaxys	5190835
chebi:17134		chebi:11191	chebi:571	chebi:25655		octopamine		alpha-(aminomethyl)-4-hydroxybenzenemethanol	octopaminum	norsynephrine	1-(4-Hydroxyphenyl)-2-aminoethanol	Octopamine	beta-hydroxytyramine	153.17848	C8H11NO2	NCC(O)c1ccc(O)cc1	alpha-(aminomethyl)-p-hydroxybenzyl alcohol	p-Hydroxyphenylethanolamine	QHGUCRYDKWKLMG-UHFFFAOYSA-N	1-(p-hydroxyphenyl)-2-aminoethanol	4-(2-amino-1-hydroxyethyl)phenol	Octopamin	InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2		chebi:25990		beilstein	1211019;	;cas	104-14-3;	;lincs	LSM-4975;	;kegg	C04227;	;formula	C8H11NO2
chebi:73163				oryzalin		UNAHYJYOSSSJHH-UHFFFAOYSA-N	InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)	3,5-Dinitro-N4,N4-dipropylsulphanilamide	4-(dipropylamino)-3,5-dinitrobenzenesulfonamide	C12H18N4O6S	3,5-Dinitro-N4,N4-dipropylsulfanilamide	346.36000	CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)S(N)(=O)=O)[N+]([O-])=O		chebi:35358		wikipedia	Oryzalin;	;kegg	C18877;	;formula	C12H18N4O6S;	;cas	19044-88-3;	;patent	US2012108430;	;pmid	21983568	23261650	22771930	20405146	20870876;	;reaxys	2177305
chebi:72448				6-aminohexyl phosphate		6-aminohexyl dihydrogen phosphate	NCCCCCCOP(O)(O)=O	197.16930	C6H16NO4P	XYVLZAYJHCECPN-UHFFFAOYSA-N	InChI=1S/C6H16NO4P/c7-5-3-1-2-4-6-11-12(8,9)10/h1-7H2,(H2,8,9,10)	6-aminohexanol phosphate	6-amino-1-hexanol phosphate				pdbechem	N68;	;reaxys	1773428;	;formula	C6H16NO4P
chebi:6820				methapyrilene		Semikon	Pyrinistab	HNJJXZKZRAWDPF-UHFFFAOYSA-N	Histadyl	Thenylene	Sleepwell	Paradormalene	2-[[2-(dimethylamino)ethyl]-2-thenylamino]pyridine	Thionylan	Rest-on	261.38688	N,N-dimethyl-N'-pyridin-2-yl-N'-(2-thienylmethyl)ethane-1,2-diamine	CN(C)CCN(Cc1cccs1)c1ccccn1	Pyrathyn	N,N-dimethyl-N'-pyrid-2-yl-N'-2-thenylethylenediamine	C14H19N3S	Methapyrilene	InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3	methypyrilene	Restryl	N-(alpha-pyridyl)-N-(alpha-thenyl)-N',N'-dimethylethylenediamine	Lullamin	N,N-dimethyl-N'-pyridin-2-yl-N'-[(thiophen-2-yl)methyl]ethane-1,2-diamine	thenylpyramine	Pyrinistol				wikipedia	Methapyrilene;	;beilstein	220729;	;lincs	LSM-5582;	;kegg	C11114;	;formula	C14H19N3S;	;drugbank	DB04819;	;cas	91-80-5;	;patent	US2581868;	;pmid	11137066	24486436	22015589;	;reaxys	220729
chebi:97091				N-cyclohexyl-2-[(2R,3S,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		VZTWMEPVNSFWIB-NEWSRXKRSA-N	C20H27FN2O5S	C1CCC(CC1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	InChI=1S/C20H27FN2O5S/c21-14-6-9-17(10-7-14)29(26,27)23-18-11-8-16(28-19(18)13-24)12-20(25)22-15-4-2-1-3-5-15/h6-11,15-16,18-19,23-24H,1-5,12-13H2,(H,22,25)/t16-,18+,19+/m1/s1	426.504		chebi:35358		lincs	LSM-8470;	;formula	C20H27FN2O5S
chebi:86346				1-[(11Z)-octadecenoyl]-2-hexadecanoyl-sn-glycerol		DAG(18:1n7/16:0)	DAG(18:1w7/16:0)	DG(18:1(11Z)/16:0/0:0)	(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (11Z)-octadec-11-enoate	DG(18:1n7/16:0)	DG(18:1w7/16:0)	Diacylglycerol(18:1w7/16:0)	InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13,15,35,38H,3-12,14,16-34H2,1-2H3/b15-13-/t35-/m0/s1	Diacylglycerol(18:1n7/16:0)	1-Vaccenoyl-2-palmitoyl-sn-glycerol	GSEVZLBSIOIEFK-NMYQGLQJSA-N	C37H70O5	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC\\C=C/CCCCCC	594.94870		chebi:17815	chebi:85694		hmdb	HMDB07185;	;pmid	25502724;	;formula	C37H70O5
chebi:111047				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27+,33-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	C35H46N4O5	602.765	LFCBJIZGBQWHQM-JIXXDEQJSA-N		chebi:24995		lincs	LSM-22490;	;formula	C35H46N4O5
chebi:15663		chebi:10951	chebi:277		(2E)-3-(methoxycarbonyl)pent-2-enedioic acid		(2E)-3-(methoxycarbonyl)pent-2-enedioic acid	C7H8O6	InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/b4-2+	COC(=O)C(\\CC(O)=O)=C\\C(O)=O	188.13482	BRYKYSQCLNCYQW-DUXPYHPUSA-N	(E)-3-(Methoxycarbonyl)pent-2-enedioate		chebi:35692	chebi:25248		kegg	C11514;	;formula	C7H8O6
chebi:98648				N-[(2S,3R,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridinecarboxamide		InChI=1S/C20H24ClN3O5S/c21-14-4-7-16(8-5-14)30(27,28)23-12-10-15-6-9-17(19(13-25)29-15)24-20(26)18-3-1-2-11-22-18/h1-5,7-8,11,15,17,19,23,25H,6,9-10,12-13H2,(H,24,26)/t15-,17-,19-/m1/s1	C1C[C@H]([C@H](O[C@H]1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CO)NC(=O)C3=CC=CC=N3	453.941	VBSGUKREVIUPDG-SZVBFZGTSA-N	C20H24ClN3O5S				lincs	LSM-10027;	;formula	C20H24ClN3O5S
chebi:86698				lignin cw compound-172		CC(=O)OCC(C=1C=CC(=C(C1)OC)OC(C)=O)C(C=2C=CC(=C(C2)OC)OC(C)=O)OC(C)=O	GGRJTIYRTYNNBM-UHFFFAOYSA-N	488.16824709599996	C25H28O10	InChI=1S/C25H28O10/c1-14(26)32-13-20(18-7-9-21(33-15(2)27)23(11-18)30-5)25(35-17(4)29)19-8-10-22(34-16(3)28)24(12-19)31-6/h7-12,20,25H,13H2,1-6H3				formula	C25H28O10
chebi:117740				N-[(3R,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		XXBVUIDNUVBELT-OVJUEERBSA-N	616.876	InChI=1S/C35H60N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h17-18,21,26-29,33,40H,7-16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27+,28+,33-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3	C35H60N4O5		chebi:24995		lincs	LSM-29189;	;formula	C35H60N4O5
chebi:35567				4H-1,2,3-triazole		InChI=1S/C2H3N3/c1-2-4-5-3-1/h1H,2H2	C1C=NN=N1	69.06544	AEJARLYXNFRVLK-UHFFFAOYSA-N	C2H3N3	4H-1,2,3-triazole		chebi:35562		formula	C2H3N3
chebi:31458				Decarboxytetracenomycin F1		Cc1cc(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12	C19H14O5	322.312	QZJGAJSUXRIADY-UHFFFAOYSA-N	Decarboxytetracenomycin F1	InChI=1S/C19H14O5/c1-8-2-12(20)5-10-3-9-4-11-6-13(21)7-14(22)16(11)19(24)17(9)18(23)15(8)10/h2-3,5-7,20-23H,4H2,1H3				kegg	C12374;	;formula	C19H14O5
chebi:109708				N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-5-methyl-2-thiazolyl]-2-(4-morpholinyl)acetamide		YLBJBGDKDRUJNN-UHFFFAOYSA-N	498.621	C24H26N4O4S2	CC1=C(N=C(S1)NC(=O)CN2CCOCC2)C3=CC4=C(C=C3)N(CC4)S(=O)(=O)C5=CC=CC=C5	InChI=1S/C24H26N4O4S2/c1-17-23(26-24(33-17)25-22(29)16-27-11-13-32-14-12-27)19-7-8-21-18(15-19)9-10-28(21)34(30,31)20-5-3-2-4-6-20/h2-8,15H,9-14,16H2,1H3,(H,25,26,29)		chebi:22475		lincs	LSM-21136;	;formula	C24H26N4O4S2
chebi:73605				Lys-Phe		InChI=1S/C15H23N3O3/c16-9-5-4-8-12(17)14(19)18-13(15(20)21)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,16-17H2,(H,18,19)(H,20,21)/t12-,13-/m0/s1	C15H23N3O3	Lysylphenylalanine	NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O	K-F	L-lysyl-L-phenylalanine	293.36140	KF	L-Lys-L-Phe	QCZYYEFXOBKCNQ-STQMWFEESA-N		chebi:46761		cas	6235-35-4;	;hmdb	HMDB28958;	;reaxys	4149609;	;formula	C15H23N3O3
chebi:62643				anionic phospholipid		phospholipid anions	a phospholipid derivative	anionic phospholipids	phospholipid anion				formula	
chebi:28173		chebi:26728	chebi:9204		sorbose 1-phosphate		C6H13O9P	xylo-hex-2-ulose 1-(dihydrogen phosphate)	sorbose 1-(dihydrogen phosphate)	1-O-phosphonosorbose				formula	C6H13O9P
chebi:114077				(2R)-2-[(4R,5S)-8-(2-methoxyphenyl)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		XVNXZMOLFFKQAU-LGVUCKNBSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)CC4CCOCC4)[C@H](C)CO	532.694	InChI=1S/C28H40N2O6S/c1-20-16-30(21(2)19-31)37(32,33)28-10-9-23(24-7-5-6-8-25(24)34-4)15-26(28)36-27(20)18-29(3)17-22-11-13-35-14-12-22/h5-10,15,20-22,27,31H,11-14,16-19H2,1-4H3/t20-,21-,27-/m1/s1	C28H40N2O6S		chebi:51683		lincs	LSM-25509;	;formula	C28H40N2O6S
chebi:50135				cyclitol nicotinate		cyclitol nicotinates	cyclitol nicotinate		chebi:64426		
chebi:51556				dicaesium tetrabromochromate		PPPITXVBQRLMBZ-UHFFFAOYSA-J	caesium tetrabromidochromate(2-)	637.42300	dicaesium tetrabromidochromate	caesium tetrabromochromate(2-)	[Cs+].[Cs+].Br[Cr--](Br)(Br)Br	Cs2[CrBr4]	caesium tetrabromochromate(II)	InChI=1S/4BrH.Cr.2Cs/h4*1H;;;/q;;;;+2;2*+1/p-4	Br4CrCs2	caesium tetrabromidochromate(II)				gmelin	1010388;	;formula	Br4CrCs2
chebi:7783				Orizabin		CC(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)\\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12	RHVYFOFKEZHFKR-GIKWLFIVSA-N	Orizabin	C19H26O7	InChI=1S/C19H26O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,9,12-15,20,23H,4,7-8H2,1-3,5H3/b10-6-/t12-,13-,14+,15+,18-,19-/m1/s1	366.406				cas	34367-14-1;	;kegg	C09521;	;knapsack	C00003342;	;formula	C19H26O7
chebi:105960				N-[3-[[2-(2-fluorophenyl)-4-quinazolinyl]amino]phenyl]acetamide		372.396	RUQRRUCVPJNESH-UHFFFAOYSA-N	CC(=O)NC1=CC=CC(=C1)NC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4F	InChI=1S/C22H17FN4O/c1-14(28)24-15-7-6-8-16(13-15)25-22-18-10-3-5-12-20(18)26-21(27-22)17-9-2-4-11-19(17)23/h2-13H,1H3,(H,24,28)(H,25,26,27)	C22H17FN4O				lincs	LSM-17321;	;formula	C22H17FN4O
chebi:85957				(6Z,11E)-octadecadienoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(6Z,11E)-octa-5,11-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	cis6,trans11-octadecadienoyl-CoA	InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,14-15,26-28,32-34,38,49-50H,4-8,11-13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9+,15-14-/t28-,32-,33-,34+,38-/m1/s1	CCXRORMFBWAKRG-ZUEKQOMQSA-N	(6Z,11E)-octadecadienoyl-coenzyme A	6-cis,11-trans-octadecadienoyl-CoA	CCCCCC\\C=C\\CCC\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	6-cis,11-trans-octadecadienoyl-coenzyme A	C39H66N7O17P3S	1029.96400	cis6,trans11-octadecadienoyl-coenzyme A		chebi:33184	chebi:51006		formula	C39H66N7O17P3S
chebi:107321				3,5,5-trimethyl-4H-pyrazole-1-carbothioamide		171.265	GQAFTAYUUOBTRK-UHFFFAOYSA-N	C7H13N3S	InChI=1S/C7H13N3S/c1-5-4-7(2,3)10(9-5)6(8)11/h4H2,1-3H3,(H2,8,11)	CC1=NN(C(C1)(C)C)C(=S)N				lincs	LSM-18675;	;formula	C7H13N3S
chebi:81603				Phenanthrene-4,5-dicarboxylate		266.24820	C16H10O4	OC(=O)c1cccc2ccc3cccc(C(O)=O)c3c12	RAGXPRCIICFJIK-UHFFFAOYSA-N	InChI=1S/C16H10O4/c17-15(18)11-5-1-3-9-7-8-10-4-2-6-12(16(19)20)14(10)13(9)11/h1-8H,(H,17,18)(H,19,20)				cas	5462-82-8;	;kegg	C18252;	;formula	C16H10O4
chebi:116543				4-[(2,6-dichlorophenyl)methylideneamino]-3-(2-furanyl)-1H-1,2,4-triazole-5-thione		InChI=1S/C13H8Cl2N4OS/c14-9-3-1-4-10(15)8(9)7-16-19-12(17-18-13(19)21)11-5-2-6-20-11/h1-7H,(H,18,21)	CUKPMPLHZPXTQA-UHFFFAOYSA-N	C13H8Cl2N4OS	C1=CC(=C(C(=C1)Cl)C=NN2C(=NNC2=S)C3=CC=CO3)Cl	339.201		chebi:23697		lincs	LSM-27998;	;formula	C13H8Cl2N4OS
chebi:107111				1-(3-chlorophenyl)-3-[[2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-octahydro-1H-4,7-epoxyisoindol-4-yl]methyl]thiourea		CC1=CC=C(C=C1)N2C(=O)C3C4C=CC(C3C2=O)(O4)CNC(=S)NC5=CC(=CC=C5)Cl	C23H20ClN3O3S	453.943	VRENHHWLKYOLMR-UHFFFAOYSA-N	InChI=1S/C23H20ClN3O3S/c1-13-5-7-16(8-6-13)27-20(28)18-17-9-10-23(30-17,19(18)21(27)29)12-25-22(31)26-15-4-2-3-14(24)11-15/h2-11,17-19H,12H2,1H3,(H2,25,26,31)				lincs	LSM-18465;	;formula	C23H20ClN3O3S
chebi:100470				2-[(2S,4aS,12aS)-8-[[(2-chloroanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(4-morpholinyl)propyl]acetamide		MRBZRZGKCPBOJB-IDNYDCHQSA-N	600.107	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4Cl)CC(=O)NCCCN5CCOCC5	InChI=1S/C30H38ClN5O6/c1-35-25-9-8-21(18-28(37)32-11-4-12-36-13-15-40-16-14-36)42-27(25)19-41-26-10-7-20(17-22(26)29(35)38)33-30(39)34-24-6-3-2-5-23(24)31/h2-3,5-7,10,17,21,25,27H,4,8-9,11-16,18-19H2,1H3,(H,32,37)(H2,33,34,39)/t21-,25-,27+/m0/s1	C30H38ClN5O6				lincs	LSM-11844;	;formula	C30H38ClN5O6
chebi:55515				N-acetyltryptamine		NVUGEQAEQJTCIX-UHFFFAOYSA-N	N-[2-(1H-indol-3-yl)ethyl]acetamide	202.25240	C12H14N2O	InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15)	CC(=O)NCCc1c[nH]c2ccccc12		chebi:22160		cas	1016-47-3;	;beilstein	170780;	;lincs	LSM-3653;	;gmelin	143632;	;formula	C12H14N2O
chebi:112868				5-(2,3-dihydrobenzofuran-5-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole		HQQNMHKTCREMRF-UHFFFAOYSA-N	282.270	C16H11FN2O2	C1COC2=C1C=C(C=C2)C3=NC(=NO3)C4=CC=C(C=C4)F	InChI=1S/C16H11FN2O2/c17-13-4-1-10(2-5-13)15-18-16(21-19-15)12-3-6-14-11(9-12)7-8-20-14/h1-6,9H,7-8H2				lincs	LSM-24278;	;formula	C16H11FN2O2
chebi:50350				(-)-selegiline(1+)		MEZLKOACVSPNER-GFCCVEGCSA-O	[H][N+](C)(CC#C)[C@H](C)Cc1ccccc1	N-methyl-N-[(1R)-1-methyl-2-phenylethyl]prop-2-yn-1-aminium	InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/p+1/t12-/m1/s1	188.28876	C13H18N		chebi:51099		formula	C13H18N
chebi:3327				calophyllin B		296.31720	InChI=1S/C18H16O4/c1-10(2)6-7-11-8-9-12-17(21)15-13(19)4-3-5-14(15)22-18(12)16(11)20/h3-6,8-9,19-20H,7H2,1-2H3	1,5-dihydroxy-6-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one	6-(3,3-Dimethylallyl)-1,5-dihydroxyxanthone	APHJPNXEBUUMKB-UHFFFAOYSA-N	guanandin	C18H16O4	CC(C)=CCc1ccc2c(oc3cccc(O)c3c2=O)c1O		chebi:51149		kegg	C10054;	;formula	C18H16O4;	;cas	17623-60-8;	;pmid	15678383;	;knapsack	C00002944;	;reaxys	1292035
chebi:120425				N-[2-(4-methoxyphenyl)-6-methyl-5-benzotriazolyl]-3-pyridinecarboxamide		CC1=CC2=NN(N=C2C=C1NC(=O)C3=CN=CC=C3)C4=CC=C(C=C4)OC	MDPOIDZODHXWHQ-UHFFFAOYSA-N	InChI=1S/C20H17N5O2/c1-13-10-18-19(11-17(13)22-20(26)14-4-3-9-21-12-14)24-25(23-18)15-5-7-16(27-2)8-6-15/h3-12H,1-2H3,(H,22,26)	359.382	C20H17N5O2				lincs	LSM-31868;	;formula	C20H17N5O2
chebi:15918		chebi:14071	chebi:41838	chebi:41875	chebi:19242	chebi:10493	chebi:14115	chebi:14070		dCMP		NCMVOABPESMRCP-SHYZEUOFSA-N	307.19724	InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1	2'-deoxy-5'-cytidylic acid	2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE	C9H14N3O7P	Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)n1	2'-Deoxycytidine 5'-monophosphate	Deoxycytidylic acid	Deoxycytidine monophosphate	dCMP	2'-deoxycytosine 5'-monophosphate	Deoxycytidylate		chebi:36995		cas	1032-65-1;	;drugbank	DB03798;	;pdbechem	DCM;	;kegg	C00239;	;formula	C9H14N3O7P
chebi:78974				ascr#36		InChI=1S/C26H50O6/c1-21(31-26-24(28)20-23(27)22(2)32-26)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-25(29)30/h21-24,26-28H,3-20H2,1-2H3,(H,29,30)/t21-,22+,23-,24-,26-/m1/s1	19R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-eicosanoic acid	C[C@H](CCCCCCCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	C26H50O6	(19R)-19-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]eicosanoic acid	458.67160	19R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-icosanoic acid	HXSYLHMSXGUNTO-DHWOPMESSA-N	(19R)-19-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]icosanoic acid		chebi:25384		smid	ascr%2336%0D;	;cas	1355681-87-6;	;pmid	22239548;	;formula	C26H50O6;	;reaxys	22233499
chebi:101203				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-1-methyl-4-imidazolesulfonamide		ADNYLXRIKBBTKJ-SLFFLAALSA-N	475.563	CN1C=C(N=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)N3CCN(CC3)C4=CC=CC=C4	InChI=1S/C22H29N5O5S/c1-25-14-21(23-16-25)33(30,31)24-19-8-7-18(32-20(19)15-28)13-22(29)27-11-9-26(10-12-27)17-5-3-2-4-6-17/h2-8,14,16,18-20,24,28H,9-13,15H2,1H3/t18-,19-,20+/m0/s1	C22H29N5O5S				lincs	LSM-12572;	;formula	C22H29N5O5S
chebi:62029				N(2)-carboxyethyl-2'-deoxyguanosine		N(2)-(1-carboxyethyl)-2'-deoxyguanosine	CC(Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1)C(O)=O	339.30400	C13H17N5O6	MXNKUBJIXVVNPY-UNYLCCJPSA-N	CEdGA,B	InChI=1S/C13H17N5O6/c1-5(12(22)23)15-13-16-10-9(11(21)17-13)14-4-18(10)8-2-6(20)7(3-19)24-8/h4-8,19-20H,2-3H2,1H3,(H,22,23)(H2,15,16,17,21)/t5?,6-,7+,8+/m0/s1		chebi:19254		reaxys	8136702;	;formula	C13H17N5O6;	;pmid	15487900
chebi:113706				1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		470.519	LUEPMRNQGZCFGP-WIEQDCTASA-N	InChI=1S/C24H30N4O6/c1-14-11-28(15(2)12-29)23(30)17-5-4-6-18(22(17)34-21(14)10-25-3)27-24(31)26-16-7-8-19-20(9-16)33-13-32-19/h4-9,14-15,21,25,29H,10-13H2,1-3H3,(H2,26,27,31)/t14-,15+,21+/m1/s1	C24H30N4O6	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CNC)[C@@H](C)CO				lincs	LSM-25138;	;formula	C24H30N4O6
chebi:117062				1-(4-ethylphenyl)-N-(3-pyridinylmethyl)methanamine		C15H18N2	226.317	InChI=1S/C15H18N2/c1-2-13-5-7-14(8-6-13)10-17-12-15-4-3-9-16-11-15/h3-9,11,17H,2,10,12H2,1H3	HPNYVMFOKBZNMG-UHFFFAOYSA-N	CCC1=CC=C(C=C1)CNCC2=CN=CC=C2				lincs	LSM-28509;	;formula	C15H18N2
chebi:2951				azelastine hydrochloride		C22H24ClN3O.HCl	4-(4-chlorobenzyl)-2-(1-methylazepan-4-yl)phthalazin-1(2H)-one hydrochloride	azelastinum	YEJAJYAHJQIWNU-UHFFFAOYSA-N	4-(p-Chlorobenzyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1(2H)-phthalazinone monohydrochloride	418.35900	Cl.CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O	C22H25Cl2N3O	azelastina	Azelastine HCl	InChI=1S/C22H24ClN3O.ClH/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16;/h2-3,6-11,18H,4-5,12-15H2,1H3;1H	azelastine				beilstein	4834474;	;drugbank	DB00972;	;kegg	D00659;	;formula	C22H24ClN3O.HCl	C22H25Cl2N3O;	;cas	79307-93-0
chebi:118428				2-[(2S,3S,6S)-3-[[anilino(oxo)methyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid		InChI=1S/C15H18N2O5/c18-9-13-12(7-6-11(22-13)8-14(19)20)17-15(21)16-10-4-2-1-3-5-10/h1-7,11-13,18H,8-9H2,(H,19,20)(H2,16,17,21)/t11-,12+,13-/m1/s1	C1=CC=C(C=C1)NC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)O	C15H18N2O5	IZNXMLLZVKASMZ-FRRDWIJNSA-N	306.314				lincs	LSM-29877;	;formula	C15H18N2O5
chebi:49032				L-methionine (R)-S-oxide		165.21178	QEFRNWWLZKMPFJ-ZXPFJRLXSA-N	C5H11NO3S	InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1	(2S)-2-amino-4-[(R)-methylsulfinyl]butanoic acid	C[S@@](=O)CC[C@H](N)C(O)=O	L-Methionine (R)-S-oxide		chebi:17016		beilstein	6115068;	;pdbechem	SME;	;kegg	C15998;	;formula	C5H11NO3S
chebi:120203				2-[(2R,5R,6S)-5-[[anilino(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetic acid		InChI=1S/C15H20N2O5/c18-9-13-12(7-6-11(22-13)8-14(19)20)17-15(21)16-10-4-2-1-3-5-10/h1-5,11-13,18H,6-9H2,(H,19,20)(H2,16,17,21)/t11-,12-,13-/m1/s1	308.330	C1C[C@H]([C@H](O[C@H]1CC(=O)O)CO)NC(=O)NC2=CC=CC=C2	BUQXSKBONOCLOA-JHJVBQTASA-N	C15H20N2O5				lincs	LSM-31646;	;formula	C15H20N2O5
chebi:79791				16alpha,17beta-Dihydroxyandrost-4-en-3-one dipropionate		C25H36O5	416.55030	CCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1OC(=O)CC	InChI=1S/C25H36O5/c1-5-21(27)29-20-14-19-17-8-7-15-13-16(26)9-11-24(15,3)18(17)10-12-25(19,4)23(20)30-22(28)6-2/h13,17-20,23H,5-12,14H2,1-4H3/t17-,18+,19+,20-,23+,24+,25+/m1/s1	CEJCQFWDKRWGSH-ZJASCOGOSA-N				kegg	C15289;	;formula	C25H36O5
chebi:105719				9-[3-(4-acetyl-3,5-dimethyl-1-pyrazolyl)-2-hydroxypropyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one		CC1=CC2=C(C=C1)N(C3=C2CCCC3=O)CC(CN4C(=C(C(=N4)C)C(=O)C)C)O	XJUQIVFIWRNALO-UHFFFAOYSA-N	C23H27N3O3	InChI=1S/C23H27N3O3/c1-13-8-9-20-19(10-13)18-6-5-7-21(29)23(18)25(20)11-17(28)12-26-15(3)22(16(4)27)14(2)24-26/h8-10,17,28H,5-7,11-12H2,1-4H3	393.480				lincs	LSM-17081;	;formula	C23H27N3O3
chebi:96298				1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-pyridinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CC=C3)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO	BUQVOPHSTBMFAQ-IECBHUPTSA-N	InChI=1S/C27H31N5O4/c1-18-15-32(19(2)17-33)26(34)23-12-21(20-8-7-11-28-13-20)14-29-25(23)36-24(18)16-31(3)27(35)30-22-9-5-4-6-10-22/h4-14,18-19,24,33H,15-17H2,1-3H3,(H,30,35)/t18-,19-,24+/m1/s1	489.567	C27H31N5O4				lincs	LSM-7677;	;formula	C27H31N5O4
chebi:83661				lysidine monophosphate		451.36880	lysidine 5'-monophosphate	RKOISILXSYNZKS-IINAIABHSA-N	N(6)-[4-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)pyrimidin-2(1H)-ylidene]-L-lysine	N[C@@H](CCCCNc1nc(=N)ccn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O	InChI=1S/C15H26N5O9P/c16-8(14(23)24)3-1-2-5-18-15-19-10(17)4-6-20(15)13-12(22)11(21)9(29-13)7-28-30(25,26)27/h4,6,8-9,11-13,21-22H,1-3,5,7,16H2,(H,23,24)(H2,17,18,19)(H2,25,26,27)/t8-,9+,11+,12+,13+/m0/s1	lysidine 5'-phosphate	C15H26N5O9P		chebi:23524	chebi:39457	chebi:83822		formula	C15H26N5O9P
chebi:51238				phenylmagnesium bromide		bromo(phenyl)magnesium	bromophenylmagnesium	181.31290	ANRQGKOBLBYXFM-UHFFFAOYSA-M	InChI=1S/C6H5.BrH.Mg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1	Br[Mg]c1ccccc1	C6H5BrMg				beilstein	606081;	;cas	100-58-3;	;gmelin	3008;	;formula	C6H5BrMg
chebi:88774				CE(22:2(13Z,16Z))		22:2 Cholesterol ester	Cholest-5-en-3beta-yl (13Z,16Z-docosadienoate)	(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (13Z,16Z)-docosa-13,16-dienoate	Cholest-5-en-3beta-yl (13Z,16Z-docosadienoic acid	Cholesteryl docosadienoic acid	InChI=1S/C49H84O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h11-12,14-15,30,39-40,42-46H,7-10,13,16-29,31-38H2,1-6H3/b12-11-,15-14-/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1	O([C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O	Cholesteryl docosadienoate	YSGVSTJGBYXXIM-OVUVNFMNSA-N	13,16-Docosadienoate	705.192	Cholest-5-en-3beta-yl (13Z,16Z-docosadienoate	C49H84O2	13,16-Docosadienoic acid		chebi:17002		hmdb	HMDB06737;	;pmid	21359215	22411374;	;formula	C49H84O2;	;metacyc	Cholesterol-esters
chebi:119593				N-[[(2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridinecarboxamide		C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC=CC=N3)Br)[C@@H](C)CO	InChI=1S/C21H25BrN4O4/c1-13-10-26(14(2)12-27)20(28)16-8-15(22)9-24-19(16)30-18(13)11-25(3)21(29)17-6-4-5-7-23-17/h4-9,13-14,18,27H,10-12H2,1-3H3/t13-,14+,18-/m1/s1	C21H25BrN4O4	477.352	GYAQMILCNYFRMN-QWQRMKEZSA-N		chebi:25529		lincs	LSM-31039;	;formula	C21H25BrN4O4
chebi:126533				(1R)-N-cyclopentyl-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		438.563	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)C(=O)NC5CCCC5)CC6CC6)CO	YOMIOEXLRSAPBQ-NRFANRHFSA-N	C25H34N4O3	InChI=1S/C25H34N4O3/c1-32-18-8-9-19-20(10-18)27-23-21(12-30)28(11-16-6-7-16)13-25(22(19)23)14-29(15-25)24(31)26-17-4-2-3-5-17/h8-10,16-17,21,27,30H,2-7,11-15H2,1H3,(H,26,31)/t21-/m0/s1				lincs	LSM-38097;	;formula	C25H34N4O3
chebi:33048				hexafluorochromate(1-)		NPLKMUKNZSVPSR-UHFFFAOYSA-H	CrF6	hexafluoridochromate(1-)	InChI=1S/Cr.6FH/h;6*1H/q+5;;;;;;/p-6	[CrF6](-)	F[Cr-](F)(F)(F)(F)F	hexafluoridochromate(V)	165.98652				gmelin	325265;	;molbase	1190;	;formula	CrF6
chebi:17274		chebi:76047	chebi:12476	chebi:7226		aldehydo-N-acyl-D-glucosamine		OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](NC([*])=O)C=O	C7H12NO6R	an N-acyl-D-glucosamine	206.17330				formula	C7H12NO6R
chebi:87773				(S)-4-hydroxy-2-oxoheptanedioic acid		HNOAJOYERZTSNK-BYPYZUCNSA-N	(4S)-4-hydroxy-2-oxoheptanedioic acid	InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)/t4-/m0/s1	C7H10O6	C(C[C@@H](CC(C(O)=O)=O)O)C(O)=O	190.151		chebi:73089		reaxys	7988912;	;formula	C7H10O6
chebi:109585				2-(2,3-dimethylphenoxy)-N-(2-oxo-1-benzopyran-6-yl)acetamide		C19H17NO4	323.343	CC1=C(C(=CC=C1)OCC(=O)NC2=CC3=C(C=C2)OC(=O)C=C3)C	UMCCTVQMAWLKCQ-UHFFFAOYSA-N	InChI=1S/C19H17NO4/c1-12-4-3-5-16(13(12)2)23-11-18(21)20-15-7-8-17-14(10-15)6-9-19(22)24-17/h3-10H,11H2,1-2H3,(H,20,21)				lincs	LSM-21013;	;formula	C19H17NO4
chebi:115478				(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoic acid		FZEBPJBRDFXKIH-HNNXBMFYSA-N	C17H15NO3	InChI=1S/C17H15NO3/c19-16-14-9-5-4-8-13(14)11-18(16)15(17(20)21)10-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,20,21)/t15-/m0/s1	281.307	C1C2=CC=CC=C2C(=O)N1[C@@H](CC3=CC=CC=C3)C(=O)O				lincs	LSM-26935;	;formula	C17H15NO3
chebi:97196				LSM-8575		540.654	C32H36N4O4	BXWHKXPVJGEBOL-XJGOYTCSSA-N	InChI=1S/C32H36N4O4/c1-21-17-36(22(2)19-37)32(39)30-29(26-11-7-8-12-27(26)35(30)4)25-10-6-5-9-24(25)20-40-28(21)18-34(3)31(38)23-13-15-33-16-14-23/h5-16,21-22,28,37H,17-20H2,1-4H3/t21-,22-,28+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=CC=NC=C4)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:46867		lincs	LSM-8575;	;formula	C32H36N4O4
chebi:107828				N-[3-(3-chlorophenyl)phenyl]-1-(3-isoxazolylmethyl)-4-piperidinecarboxamide		C22H22ClN3O2	InChI=1S/C22H22ClN3O2/c23-19-5-1-3-17(13-19)18-4-2-6-20(14-18)24-22(27)16-7-10-26(11-8-16)15-21-9-12-28-25-21/h1-6,9,12-14,16H,7-8,10-11,15H2,(H,24,27)	395.883	C1CN(CCC1C(=O)NC2=CC=CC(=C2)C3=CC(=CC=C3)Cl)CC4=NOC=C4	GVXPLMPWFQQXEJ-UHFFFAOYSA-N				lincs	LSM-19205;	;formula	C22H22ClN3O2
chebi:130952				(6S,7R,8R)-8-(hydroxymethyl)-7-[4-(4-methoxyphenyl)phenyl]-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C27H27N3O4	457.522	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CC=CC=N5	InChI=1S/C27H27N3O4/c1-34-22-11-9-19(10-12-22)18-5-7-20(8-6-18)27-23-15-29(16-26(33)30(23)24(27)17-31)25(32)14-21-4-2-3-13-28-21/h2-13,23-24,27,31H,14-17H2,1H3/t23-,24+,27-/m1/s1	DFATUARXDJAGGJ-ONBPZOJHSA-N				lincs	LSM-42500;	;formula	C27H27N3O4
chebi:98921				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide		IZCYNDJXNVTGPG-ARFHVFGLSA-N	C19H30N4O4S	C1CCN(CC1)CCC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3	410.533	InChI=1S/C19H30N4O4S/c24-13-16-15(21-17(25)6-10-23-8-2-1-3-9-23)5-4-14(27-16)12-18(26)22-19-20-7-11-28-19/h7,11,14-16,24H,1-6,8-10,12-13H2,(H,21,25)(H,20,22,26)/t14-,15+,16+/m0/s1				lincs	LSM-10300;	;formula	C19H30N4O4S
chebi:113126				2-furancarboxylic acid [[amino-(3,4-dimethoxyphenyl)methylidene]amino] ester		InChI=1S/C14H14N2O5/c1-18-10-6-5-9(8-12(10)19-2)13(15)16-21-14(17)11-4-3-7-20-11/h3-8H,1-2H3,(H2,15,16)	COC1=C(C=C(C=C1)C(=NOC(=O)C2=CC=CO2)N)OC	OILWHTSKENRXNL-UHFFFAOYSA-N	290.272	C14H14N2O5		chebi:51681		lincs	LSM-24536;	;formula	C14H14N2O5
chebi:91562				7-hydroxyimino-1,7a-dihydrocyclopropa[b][1]benzopyran-1a-carboxylic acid ethyl ester		C13H13NO4	247.247	InChI=1S/C13H13NO4/c1-2-17-12(15)13-7-9(13)11(14-16)8-5-3-4-6-10(8)18-13/h3-6,9,16H,2,7H2,1H3	CCOC(=O)C12CC1C(=NO)C3=CC=CC=C3O2	FXCTZFMSAHZQTR-UHFFFAOYSA-N				lincs	LSM-1360;	;formula	C13H13NO4
chebi:76889				(9Z,12Z)-hexadecadienoyl-CoA		9,12-cis-hexadecadienoyl-CoA	C37H62N7O17P3S	CQXSJFXWARGOBE-PCRJDALTSA-N	CCC\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h6-7,9-10,24-26,30-32,36,47-48H,4-5,8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b7-6-,10-9-/t26-,30-,31-,32+,36-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(9Z,12Z)-hexadeca-9,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(9Z,12Z)-hexadecadienoyl-coenzyme A	1001.91100		chebi:33184	chebi:51006		metacyc	CPD-10254;	;formula	C37H62N7O17P3S
chebi:119327				LSM-30776		C32H36ClN3O5S	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)C5=CC=CC=C5N2C)[C@@H](C)CO	610.166	InChI=1S/C32H36ClN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(27-11-7-8-12-28(27)35(31)4)26-10-6-5-9-23(26)20-41-29(21)18-34(3)42(39,40)25-15-13-24(33)14-16-25/h5-16,21-22,29,37H,17-20H2,1-4H3/t21-,22-,29-/m0/s1	VJARKWPJXPJMID-SYZUXVNWSA-N		chebi:46867		lincs	LSM-30776;	;formula	C32H36ClN3O5S
chebi:32783				tyrosinyl radical		tyrosinyl	tyrosine(.)	NC(Cc1ccc([O])cc1)C(O)=O	InChI=1S/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5,10H2,(H,12,13)	C9H10NO3	BSOLAQMZTBVZLA-UHFFFAOYSA-N	[4-(2-amino-2-carboxyethyl)phenyl]oxidanyl	tyrosine radical	180.18064				beilstein	2941069;	;formula	C9H10NO3
chebi:24155				galactosamine sulfate		galactosamine sulfates		chebi:24585		formula	
chebi:117502				2-[(1S,3S,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4F	443.469	C23H26FN3O5	IVKRNFCOUULTQI-NEDPJEHSSA-N	InChI=1S/C23H26FN3O5/c1-27(2)21(29)11-14-10-16-15-9-13(7-8-19(15)32-22(16)20(12-28)31-14)25-23(30)26-18-6-4-3-5-17(18)24/h3-9,14,16,20,22,28H,10-12H2,1-2H3,(H2,25,26,30)/t14-,16+,20-,22-/m0/s1				lincs	LSM-28951;	;formula	C23H26FN3O5
chebi:38132		chebi:53096		indanone		indone	C9H8O		chebi:24789		formula	C9H8O
chebi:81285				Sannamycin A		389.49030	InChI=1S/C17H35N5O5/c1-21-8-9-4-5-10(19)17(26-9)27-16-11(20)6-12(25-3)14(15(16)24)22(2)13(23)7-18/h9-12,14-17,21,24H,4-8,18-20H2,1-3H3/t9-,10+,11-,12-,14+,15+,16+,17+/m0/s1	Istamycin A	CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CN)O1	C17H35N5O5	NEFDRWXEVITQMN-JWYRXTSNSA-N				cas	72503-79-8;	;kegg	C17710;	;formula	C17H35N5O5
chebi:107407				4-[5-[[1-[(2-chlorophenyl)methyl]-2,5-dioxo-4-imidazolidinylidene]methyl]-2-furanyl]-3-methylbenzoic acid		UYEYPATYXUVPQG-UHFFFAOYSA-N	CC1=C(C=CC(=C1)C(=O)O)C2=CC=C(O2)C=C3C(=O)N(C(=O)N3)CC4=CC=CC=C4Cl	InChI=1S/C23H17ClN2O5/c1-13-10-14(22(28)29)6-8-17(13)20-9-7-16(31-20)11-19-21(27)26(23(30)25-19)12-15-4-2-3-5-18(15)24/h2-11H,12H2,1H3,(H,25,30)(H,28,29)	436.845	C23H17ClN2O5				lincs	LSM-18761;	;formula	C23H17ClN2O5
chebi:86600				cortexolone		OC1([C@@]2(C(C3C(C4(C(CC3)=CC(=O)CC4)C)CC2)CC1)C)C(=O)CO	(13S)-17-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one	(13S)-17-glycoloyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one	346.21440944	C21H30O4	(13S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one	InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15?,16?,17?,19?,20-,21?/m0/s1	(13S)-17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one	WHBHBVVOGNECLV-WUYDXNIYSA-N				formula	C21H30O4
chebi:96113				1-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		InChI=1S/C23H33N5O5S/c1-5-8-26-23(30)27(4)13-21-16(2)12-28(17(3)14-29)34(31,32)22-7-6-18(9-20(22)33-21)19-10-24-15-25-11-19/h6-7,9-11,15-17,21,29H,5,8,12-14H2,1-4H3,(H,26,30)/t16-,17+,21-/m0/s1	NMUQMAVVZJKKCB-FVJLSDCUSA-N	491.606	C23H33N5O5S	CCCNC(=O)N(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CN=CN=C3)[C@H](C)CO)C				lincs	LSM-7492;	;formula	C23H33N5O5S
chebi:73377				Ala-Phe-Thr-Ser		AFTS	InChI=1S/C19H28N4O7/c1-10(20)16(26)21-13(8-12-6-4-3-5-7-12)17(27)23-15(11(2)25)18(28)22-14(9-24)19(29)30/h3-7,10-11,13-15,24-25H,8-9,20H2,1-2H3,(H,21,26)(H,22,28)(H,23,27)(H,29,30)/t10-,11+,13-,14-,15-/m0/s1	424.44820	A-F-T-S	L-alanyl-L-phenylalanyl-L-threonyl-L-serine	L-Ala-L-Phe-L-Thr-L-Ser	CUOMGDPDITUMIJ-HZZBMVKVSA-N	C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(O)=O	C19H28N4O7		chebi:48030		formula	C19H28N4O7
chebi:105805				3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(1,3-benzothiazol-2-yl)-2-propenenitrile		C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C=C(C#N)C4=NC5=CC=CC=C5S4	404.487	BQPBTSDVGARJHD-UHFFFAOYSA-N	InChI=1S/C22H20N4O2S/c23-12-17(22-24-18-3-1-2-4-21(18)29-22)14-26-9-7-25(8-10-26)13-16-5-6-19-20(11-16)28-15-27-19/h1-6,11,14H,7-10,13,15H2	C22H20N4O2S				lincs	LSM-17166;	;formula	C22H20N4O2S
chebi:61709				bromo fatty acid		bromo FA	bromo FAs	brominated fatty acids	bromo-fatty acid	bromo-fatty acids	brominated fatty acid		chebi:60692		pmid	8277824	10543913	18310953	7968273	8377592
chebi:108712				4-(dimethylamino)-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		C22H36N4O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C22H36N4O4/c1-15-13-26(16(2)14-27)22(29)18-11-17(24-21(28)7-6-10-25(4)5)8-9-19(18)30-20(15)12-23-3/h8-9,11,15-16,20,23,27H,6-7,10,12-14H2,1-5H3,(H,24,28)/t15-,16-,20+/m0/s1	420.546	YREQKLPEMWXCQY-TWOQFEAHSA-N				lincs	LSM-20111;	;formula	C22H36N4O4
chebi:60894				(3S)-3-hydroxy-D-aspartate(1-)		erythro-beta-hydroxy-D-aspartate	C4H6NO5	(3S)-3-hydroxy-D-aspartate	D-erythro-3-hydroxyaspartate	[NH3+][C@H]([C@H](O)C([O-])=O)C([O-])=O	InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m1/s1	YYLQUHNPNCGKJQ-NCGGTJAESA-M	erythro-3-hydroxy-D-aspartate	(2R,3S)-2-ammonio-3-hydroxybutanedioate	148.09410		chebi:60895	chebi:35693		metacyc	CPD-12739;	;formula	C4H6NO5;	;pmid	12835921
chebi:4739				Eburnamine		296.407	HONLKDDLTAZVQV-NZSAHSFTSA-N	Eburnamenin-14-ol, 14,15-dihydro-, (14alpha)-	CC[C@]12CCCN3CCc4c([C@@H]13)n([C@H](O)C2)c1ccccc41	Eburnamine	C19H24N2O	InChI=1S/C19H24N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,16,18,22H,2,5,8-12H2,1H3/t16-,18+,19-/m1/s1				cas	473-99-4;	;kegg	C09146;	;knapsack	C00001713;	;formula	C19H24N2O
chebi:125913				4-(dimethylamino)-N-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	InChI=1S/C32H50N4O7S2/c1-23-20-36(24(2)22-37)32(39)27-19-26(33-45(40,41)31-13-10-18-44-31)14-15-28(27)43-25(3)11-7-8-17-42-29(23)21-35(6)30(38)12-9-16-34(4)5/h10,13-15,18-19,23-25,29,33,37H,7-9,11-12,16-17,20-22H2,1-6H3/t23-,24-,25+,29-/m0/s1	C32H50N4O7S2	YRAOJEGTHQJVGH-VYUAFQCHSA-N	666.895		chebi:24995		lincs	LSM-37480;	;formula	C32H50N4O7S2
chebi:115691				4-(4-methylanilino)-N'-[(6-oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]butanehydrazide		C21H25N3O2	351.443	CC1=CC=C(C=C1)NCCCC(=O)NNC=C2C=CC=C(C2=O)CC=C	InChI=1S/C21H25N3O2/c1-3-6-17-7-4-8-18(21(17)26)15-23-24-20(25)9-5-14-22-19-12-10-16(2)11-13-19/h3-4,7-8,10-13,15,22-23H,1,5-6,9,14H2,2H3,(H,24,25)	OBUXHBCOLIAMTL-UHFFFAOYSA-N				lincs	LSM-27148;	;formula	C21H25N3O2
chebi:122604				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4	522.680	C30H42N4O4	InChI=1S/C30H42N4O4/c1-21-17-34(18-23-9-8-14-31-16-23)22(2)20-38-27-15-25(32-29(35)24-10-6-5-7-11-24)12-13-26(27)30(36)33(3)19-28(21)37-4/h8-9,12-16,21-22,24,28H,5-7,10-11,17-20H2,1-4H3,(H,32,35)/t21-,22-,28+/m0/s1	NCAOWLICBBXJJW-RXYILKCJSA-N		chebi:24995		lincs	LSM-34047;	;formula	C30H42N4O4
chebi:80990				3-Methylbutyraldehyde oxime		101.14690	C5H11NO	CC(C)C\\C=N\\O	JAUPRNSQRRCCRR-GQCTYLIASA-N	InChI=1S/C5H11NO/c1-5(2)3-4-6-7/h4-5,7H,3H2,1-2H3/b6-4+		chebi:82744		cas	626-90-4;	;kegg	C17255;	;formula	C5H11NO
chebi:128788				N-[[(2S,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-ethyl-4-pyridinecarboxamide		CCN(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)C(=O)C4=CC=NC=C4	391.507	InChI=1S/C24H29N3O2/c1-2-27(24(29)20-11-13-25-14-12-20)15-21-23(22(16-28)26-21)19-9-7-18(8-10-19)17-5-3-4-6-17/h5,7-14,21-23,26,28H,2-4,6,15-16H2,1H3/t21-,22-,23-/m1/s1	OPNPVISNSSGKSU-DNVJHFABSA-N	C24H29N3O2				lincs	LSM-40340;	;formula	C24H29N3O2
chebi:4607				Dimethyl citraconate		Dimethyl methylmaleate	WQEXBUQDXKPVHR-SNAWJCMRSA-N	Dimethyl citraconate	COC(=O)\\C=C(/C)C(=O)OC	2-Butenedioic acid, 2-methyl-, dimethyl ester, (Z)-	Citraconic acid, dimethyl ester	InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4+	Methylmaleic acid, dimethyl ester	Citraconate de dimethyle	158.152	C7H10O4	Citraconic acid dimethyl ester		chebi:35748		cas	617-54-9;	;kegg	C05126;	;formula	C7H10O4
chebi:115680				3-(5-bromo-2-furanyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole		AMCDOYQAFPUTSD-UHFFFAOYSA-N	InChI=1S/C13H9BrN2O3/c1-17-9-4-2-8(3-5-9)13-15-12(16-19-13)10-6-7-11(14)18-10/h2-7H,1H3	C13H9BrN2O3	COC1=CC=C(C=C1)C2=NC(=NO2)C3=CC=C(O3)Br	321.126				lincs	LSM-27137;	;formula	C13H9BrN2O3
chebi:9622				tolterodine		2-[(1R)-3-(diisopropylamino)-1-phenylpropyl]-4-methylphenol	Tolterodine	tolterodina	(+)-Tolterodine	OOGJQPCLVADCPB-HXUWFJFHSA-N	C22H31NO	(+)-(R)-2-(alpha-(2-(Diisopropylamino)ethyl)benzyl)-p-cresol	CC(C)N(CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C	tolterodinum	tolterodine	InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1	325.48760		chebi:32876		wikipedia	Tolterodine;	;beilstein	8070733;	;lincs	LSM-5645;	;kegg	C07750	D00646;	;formula	C22H31NO;	;drugbank	DB01036;	;cas	124937-51-5;	;patent	US5382600	EP325571
chebi:120863				2-[(5-bromo-2-thiophenyl)sulfonylamino]-N-(2-furanylmethyl)benzamide		InChI=1S/C16H13BrN2O4S2/c17-14-7-8-15(24-14)25(21,22)19-13-6-2-1-5-12(13)16(20)18-10-11-4-3-9-23-11/h1-9,19H,10H2,(H,18,20)	C1=CC=C(C(=C1)C(=O)NCC2=CC=CO2)NS(=O)(=O)C3=CC=C(S3)Br	441.322	C16H13BrN2O4S2	CEIDHFSEEGVCCF-UHFFFAOYSA-N		chebi:35358		lincs	LSM-32306;	;formula	C16H13BrN2O4S2
chebi:81071				beta,beta-Dimethylacrylshikonin		370.39580	CC(C)=CC[C@@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	C21H22O6	BATBOVZTQBLKIL-QGZVFWFLSA-N	Dmask	InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m1/s1		chebi:132157		cas	24502-79-2;	;kegg	C17415;	;formula	C21H22O6
chebi:95343				(5S,6S,11S)-5,6,15-trihydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,8,15,17-pentaene-7,13-dione		C19H22O7	362.375	C[C@H]1CC=CC(=O)[C@H]([C@H](CC=CC2=CC(=CC(=C2C(=O)O1)O)OC)O)O	InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/t11-,15-,18+/m0/s1	NEQZWEXWOFPKOT-GEWABHDNSA-N		chebi:25106		lincs	LSM-6712;	;formula	C19H22O7
chebi:130702				4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(1-oxo-2-phenylethyl)amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		559.654	C32H37N3O6	InChI=1S/C32H37N3O6/c1-21-17-35(22(2)20-36)31(38)27-16-26(33-30(37)15-23-7-5-4-6-8-23)13-14-28(27)41-29(21)19-34(3)18-24-9-11-25(12-10-24)32(39)40/h4-14,16,21-22,29,36H,15,17-20H2,1-3H3,(H,33,37)(H,39,40)/t21-,22-,29+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	NFIXFXCEHGPRBV-IHMCZWCLSA-N		chebi:22160		lincs	LSM-42251;	;formula	C32H37N3O6
chebi:124520				1-[[(2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		LGBCOYKUVBENAF-GGJMMHKRSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO	InChI=1S/C30H38N4O4/c1-20-17-34(21(2)19-35)29(36)16-23-15-24(32(3)4)13-14-27(23)38-28(20)18-33(5)30(37)31-26-12-8-10-22-9-6-7-11-25(22)26/h6-15,20-21,28,35H,16-19H2,1-5H3,(H,31,37)/t20-,21+,28+/m1/s1	C30H38N4O4	518.648				lincs	LSM-35962;	;formula	C30H38N4O4
chebi:70869				methyl hippurate		InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)	193.19920	N-Benzoylglycine methyl ester	COC(=O)CNC(=O)c1ccccc1	Hippurate methyl ester	Hippuric acid methyl ester	methyl (benzoylamino)acetate	methyl N-benzoylglycinate	XTKVNQKOTKPCKM-UHFFFAOYSA-N	N-benzoyl-Glycine methyl ester	C10H11NO3		chebi:25248		cas	1205-08-9;	;hmdb	HMDB00859;	;reaxys	1912254;	;formula	C10H11NO3
chebi:59123				iodobenzoate		iodobenzoates		chebi:22718		
chebi:118081				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		YALXHXGZPIMCNA-VXNXHJTFSA-N	InChI=1S/C26H30N2O5/c29-17-24-23(28-26(31)20-12-14-32-15-13-20)11-10-22(33-24)16-25(30)27-21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-11,20,22-24,29H,12-17H2,(H,27,30)(H,28,31)/t22-,23+,24-/m0/s1	C1COCCC1C(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	C26H30N2O5	450.528				lincs	LSM-29530;	;formula	C26H30N2O5
chebi:127337				N-ethyl-N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]cyclopropanecarboxamide		InChI=1S/C18H26N2O4S/c1-3-19(18(22)14-9-10-14)11-15-17(13-7-5-4-6-8-13)16(12-21)20(15)25(2,23)24/h4-8,14-17,21H,3,9-12H2,1-2H3/t15-,16-,17-/m1/s1	JTJCLUDDQHVAKH-BRWVUGGUSA-N	CCN(C[C@@H]1[C@H]([C@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)C3CC3	366.477	C18H26N2O4S				lincs	LSM-38896;	;formula	C18H26N2O4S
chebi:31804				Mebutamate		C10H20N2O4	Mebutamate				cas	64-55-1;	;kegg	D01807;	;formula	C10H20N2O4
chebi:80900				Schizandrin		YEFOAORQXAOVJQ-UHFFFAOYSA-N	432.50670	C24H32O7	InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3	COc1cc2CC(C)C(C)(O)Cc3cc(OC)c(OC)c(OC)c3-c2c(OC)c1OC				cas	7432-28-2;	;kegg	C17064;	;formula	C24H32O7
chebi:117229				8-[4-(3-chlorophenyl)-1-piperazinyl]-3-methyl-7-pentylpurine-2,6-dione		InChI=1S/C21H27ClN6O2/c1-3-4-5-9-28-17-18(25(2)21(30)24-19(17)29)23-20(28)27-12-10-26(11-13-27)16-8-6-7-15(22)14-16/h6-8,14H,3-5,9-13H2,1-2H3,(H,24,29,30)	C21H27ClN6O2	CCCCCN1C2=C(N=C1N3CCN(CC3)C4=CC(=CC=C4)Cl)N(C(=O)NC2=O)C	430.932	ZWHCMCUJSHPCFE-UHFFFAOYSA-N				lincs	LSM-28678;	;formula	C21H27ClN6O2
chebi:25682		chebi:39780		N(omega),N'(omega)-dimethyl-L-arginine		N(5)-(N,N'-dimethylcarbamimidoyl)-L-ornithine	Guanidino-N(1),N(2)-dimethylarginine	N5-((methylamino)(methylimino)methyl)-L-ornithine	C8H18N4O2	N(G),N'(G)-dimethylarginine	N(3),N(4)-dimethylarginine	N(G1),N(G2)-Dimethylarginine	N,N'-Dimethylarginine	CN\\C(NCCC[C@H](N)C(O)=O)=N\\C	202.25410	HVPFXCBJHIIJGS-LURJTMIESA-N	SDMA	N(3),N(4)-dimethyl-L-arginine	(2S)-2-amino-5-(N',N''-dimethylcarbamimidamido)pentanoic acid	N(5)-[bis(methylamino)methylene]-L-ornithine	N(G),N'(G)-dimethyl-L-arginine	N(5)-(N,N'-dimethylamidino)-L-ornithine	(S)-2-amino-5-(N',N''-dimethylguanidino)pentanoic acid	symmetric dimethylarginine	InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1		chebi:83822	chebi:86468		beilstein	7973080;	;pdbechem	2MR;	;formula	C8H18N4O2	202.25410;	;cas	30344-00-4;	;drugbank	DB02302;	;pmid	15827267	12466365	20936901	11950212	11437716	21278301	15494416	19668105	18515076	16182327	16380646	17709427	21303648	19803415	18815077	12782025;	;reaxys	7973080
chebi:23297				cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate		C12H7O4S	Oc1c(\\C=C/C(=O)C([O-])=O)sc2ccccc12	InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/p-1/b6-5-	(3Z)-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate	247.24700	CSURGFUIIZATMZ-WAYWQWQTSA-M		chebi:35904		um-bbd_compid	c0197;	;formula	C12H7O4S
chebi:39184				(E)-dinotefuran		202.21110	(2E)-1-methyl-2-nitro-3-(tetrahydrofuran-3-ylmethyl)guanidine	InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)	YKBZOVFACRVRJN-UHFFFAOYSA-N	C7H14N4O3	CN\\C(NCC1CCOC1)=N/[N+]([O-])=O		chebi:39183		beilstein	9048445;	;formula	C7H14N4O3
chebi:131241				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		InChI=1S/C24H33N5O5S/c1-6-7-8-9-19-10-20-23(25-11-19)34-21(17(2)12-29(24(20)31)18(3)15-30)13-28(5)35(32,33)22-14-27(4)16-26-22/h10-11,14,16-18,21,30H,6-7,12-13,15H2,1-5H3/t17-,18+,21-/m0/s1	503.616	CCCC#CC1=CC2=C(N=C1)O[C@H]([C@H](CN(C2=O)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C	YVOLCZAPMPCUFP-UEXGIBASSA-N	C24H33N5O5S		chebi:35618		lincs	LSM-17664;	;formula	C24H33N5O5S
chebi:3167				Brassicanal A		191.251	CSc1[nH]c2ccccc2c1C=O	Brassicanal A	QSSMEVWVRIEBSR-UHFFFAOYSA-N	C10H9NOS	InChI=1S/C10H9NOS/c1-13-10-8(6-12)7-4-2-3-5-9(7)11-10/h2-6,11H,1H3				kegg	C11048;	;knapsack	C00027107;	;formula	C10H9NOS
chebi:69955				rel-(1R,2E,4R,7E,11S,12R)-2,7,18-Dolabellatriene		C20H32	DQSHCYDPVQKJSC-IAGGUBJBSA-N	InChI=1S/C20H32/c1-15(2)18-12-14-20(5)13-11-17(4)8-6-7-16(3)9-10-19(18)20/h7,11,13,17-19H,1,6,8-10,12,14H2,2-5H3/b13-11+,16-7+/t17-,18+,19+,20+/m1/s1	[H][C@@]12CCC(C)=CCC[C@@H](C)\\C=C\\[C@@]1(C)CC[C@H]2C(C)=C	272.46810				pmid	21190330;	;formula	C20H32
chebi:121931				4-[(2,6-dichlorophenyl)thio]-5-methoxy-2-(2-pyridinyl)pyrimidine		COC1=CN=C(N=C1SC2=C(C=CC=C2Cl)Cl)C3=CC=CC=N3	364.251	UUDMVIMMEVTSAD-UHFFFAOYSA-N	C16H11Cl2N3OS	InChI=1S/C16H11Cl2N3OS/c1-22-13-9-20-15(12-7-2-3-8-19-12)21-16(13)23-14-10(17)5-4-6-11(14)18/h2-9H,1H3				lincs	LSM-33374;	;formula	C16H11Cl2N3OS
chebi:107735				N-[4-[2-[(4-methyl-2-pyridinyl)amino]-4-thiazolyl]phenyl]acetamide		C17H16N4OS	CC1=CC(=NC=C1)NC2=NC(=CS2)C3=CC=C(C=C3)NC(=O)C	GNFJTRBLUFVMGS-UHFFFAOYSA-N	324.402	InChI=1S/C17H16N4OS/c1-11-7-8-18-16(9-11)21-17-20-15(10-23-17)13-3-5-14(6-4-13)19-12(2)22/h3-10H,1-2H3,(H,19,22)(H,18,20,21)		chebi:13248	chebi:22160		lincs	LSM-19113;	;formula	C17H16N4OS
chebi:62967				amorphous cellulose				chebi:18246		wikipedia	Cellulose;	;formula	
chebi:16979		chebi:12365	chebi:10391	chebi:22790		beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl glycopeptide		382.341	C14H24NO11R	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[*]	beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminylglycopeptide	beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl glycopeptides	beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminylglycopeptide		chebi:17149		kegg	C04818;	;formula	C14H24NO11R
chebi:114714				1-[[(2-chlorophenyl)-oxomethyl]amino]-3-(2-methoxy-5-methylphenyl)thiourea		C16H16ClN3O2S	NHOMQKHBWQCVLD-UHFFFAOYSA-N	CC1=CC(=C(C=C1)OC)NC(=S)NNC(=O)C2=CC=CC=C2Cl	349.837	InChI=1S/C16H16ClN3O2S/c1-10-7-8-14(22-2)13(9-10)18-16(23)20-19-15(21)11-5-3-4-6-12(11)17/h3-9H,1-2H3,(H,19,21)(H2,18,20,23)				lincs	LSM-26176;	;formula	C16H16ClN3O2S
chebi:88063				1,2,4-butanetriol		OCCC(CO)O	1,2,4-Trihydroxybutane	butane-1,2,4-triol	C4H10O3	InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2	106.121	1,2,4-Butantriol	ARXKVVRQIIOZGF-UHFFFAOYSA-N	1,3,4-Butanetriol				beilstein	1733456;	;formula	C4H10O3;	;cas	3068-00-6;	;metacyc	CPD-16716;	;reaxys	1719409;	;pmid	26670289	22898718	26498325	25008973
chebi:127136				2-cyclopropyl-1-[(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		423.549	InChI=1S/C25H33N3O3/c1-26-20-10-18(31-2)7-8-19(20)23-24(26)21(12-29)27(11-17-5-6-17)13-25(23)14-28(15-25)22(30)9-16-3-4-16/h7-8,10,16-17,21,29H,3-6,9,11-15H2,1-2H3/t21-/m0/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)CC5CC5)CC6CC6)CO	BWIWIZKOACBQIG-NRFANRHFSA-N	C25H33N3O3				lincs	LSM-38698;	;formula	C25H33N3O3
chebi:34465				6-(Pentylthio)-1H-purine		InChI=1S/C10H14N4S/c1-2-3-4-5-15-10-8-9(12-6-11-8)13-7-14-10/h6-7H,2-5H2,1H3,(H,11,12,13,14)	UDXMVJZRHSMPEJ-UHFFFAOYSA-N	6-Amylmercaptopurine	6-(Pentylthio)-1H-purine	CCCCCSc1ncnc2nc[nH]c12	C10H14N4S	222.311		chebi:35666		cas	5443-89-0;	;kegg	C14614;	;formula	C10H14N4S
chebi:102192				2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		C29H32N4O5S	548.655	InChI=1S/C29H32N4O5S/c1-33-24-6-5-21(16-27(34)31-13-10-19-8-11-30-12-9-19)38-26(24)18-37-25-7-4-20(15-23(25)29(33)36)32-28(35)17-22-3-2-14-39-22/h2-4,7-9,11-12,14-15,21,24,26H,5-6,10,13,16-18H2,1H3,(H,31,34)(H,32,35)/t21-,24+,26-/m1/s1	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)NCCC5=CC=NC=C5	OJLJDVMGKDSXAU-LJGDZFJRSA-N				lincs	LSM-13550;	;formula	C29H32N4O5S
chebi:66641				nymphaeol B		424.48620	(2S)-2-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,4-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one	InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-18-17(9-10-19(27)25(18)30)22-13-21(29)24-20(28)11-16(26)12-23(24)31-22/h5,7,9-12,22,26-28,30H,4,6,8,13H2,1-3H3/b15-7+/t22-/m0/s1	5,7,3',4'-tetrahydroxy-2'-geranylflavanone	ILCMVLORKWIOOH-CEMXSPGASA-N	CC(C)=CCC\\C(C)=C\\Cc1c(O)c(O)ccc1[C@@H]1CC(=O)c2c(O)cc(O)cc2O1	C25H28O6		chebi:38742		reaxys	6016329;	;formula	C25H28O6;	;pmid	12713401	14745198	15974621
chebi:94751				LSM-5859		C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O)C	InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16+,17-,18-,19-/m1/s1	FIHJKUPKCHIPAT-NKHDUEHSSA-N	C19H28O8	384.422		chebi:63920		lincs	LSM-5859;	;formula	C19H28O8
chebi:122413				N-cyclohexyl-2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[oxo(propylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C18H31N3O4/c1-2-10-19-18(24)21-15-9-8-14(25-16(15)12-22)11-17(23)20-13-6-4-3-5-7-13/h8-9,13-16,22H,2-7,10-12H2,1H3,(H,20,23)(H2,19,21,24)/t14-,15+,16-/m0/s1	CCCNC(=O)N[C@@H]1C=C[C@H](O[C@H]1CO)CC(=O)NC2CCCCC2	KRKFLLVHIFIBNR-XHSDSOJGSA-N	353.457	C18H31N3O4				lincs	LSM-33856;	;formula	C18H31N3O4
chebi:52692				BODIPY R6G		RFLLOBSXBJAGST-UHFFFAOYSA-N	C18H15BF2N2O2	(3-{5-[(5-phenyl-2H-pyrrol-2-ylidene-kappaN)methyl]-1H-pyrrol-2-yl-kappaN}propanoato)(difluoro)boron	InChI=1S/C18H15BF2N2O2/c20-19(21)22-14(9-11-18(24)25)6-7-15(22)12-16-8-10-17(23(16)19)13-4-2-1-3-5-13/h1-8,10,12H,9,11H2,(H,24,25)	340.13200	OC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3ccccc3)n1[B-]2(F)F	4,4-difluoro-5-phenyl-4-bora-3a,4a-diaza-s-indacene-3-propionic acid		chebi:25384		formula	C18H15BF2N2O2
chebi:130176				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		BIPWQDPXNYPYPT-XVTZWQNCSA-N	519.612	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	InChI=1S/C25H33N3O7S/c1-16-11-28(17(2)14-29)25(30)20-10-19(26-36(4,31)32)6-8-21(20)35-24(16)13-27(3)12-18-5-7-22-23(9-18)34-15-33-22/h5-10,16-17,24,26,29H,11-15H2,1-4H3/t16-,17+,24-/m1/s1	C25H33N3O7S		chebi:35358		lincs	LSM-41726;	;formula	C25H33N3O7S
chebi:17929		chebi:7432	chebi:25683	chebi:12680	chebi:41833	chebi:21908		N(omega),N(omega)-dimethyl-L-arginine		N,N-dimethylarginine	ADMA	NG,NG-DIMETHYL-L-ARGININE	C8H18N4O2	N(5)-((dimethylamino)iminomethyl)-L-ornithine	CN(C)C(=N)NCCC[C@H](N)C(O)=O	N(G),N(G)-dimethylarginine	N(G1),N(G1)-dimethylarginine	guanidino-N,N-dimethylarginine	NG,NG-Dimethyl-L-arginine	asymmetric dimethylarginine	202.25428	InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1	(2S)-2-amino-5-(N',N'-dimethylcarbamimidamido)pentanoic acid	(2S)-2-amino-5-{[(dimethylamino)(imino)methyl]amino}pentanoic acid	N(G)-dimethylarginine	N(5)-[(dimethylamino)(imino)methyl]-L-ornithine	YDGMGEXADBMOMJ-LURJTMIESA-N	N(5)-(N,N-dimethylcarbamimidoyl)-L-ornithine		chebi:83822	chebi:86468		cas	30315-93-6;	;pdbechem	DA2;	;kegg	C03626;	;formula	C8H18N4O2;	;beilstein	2261521;	;drugbank	DB01686
chebi:7125				2-acetamido-2-deoxy-D-glucopyranose 1-phosphate		2-acetamido-2-deoxy-1-O-phosphono-D-glucopyranose	301.18774	FZLJPEPAYPUMMR-RTRLPJTCSA-N	InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1	C8H16NO9P	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(O)=O	N-acetylglucosamine-1-phosphate	2-(acetylamino)-2-deoxy-D-glucopyranose 1-(dihydrogen phosphate)	N-Acetyl-D-glucosamine 1-phosphate	2-acetamido-2-deoxy-D-glucopyranose 1-(dihydrogen phosphate)				cas	6866-69-9;	;beilstein	8433854;	;kegg	C04256;	;knapsack	C00019581;	;formula	C8H16NO9P
chebi:121847				2,5-dioxo-1-phenyl-1,4-dihydropyrrolo[1,2-a]quinazoline-3-carbonitrile		GPJAFDRFLJPTNU-UHFFFAOYSA-N	C1=CC=C(C=C1)C2C(=O)C(=C3N2C4=CC=CC=C4C(=O)N3)C#N	301.300	C18H11N3O2	InChI=1S/C18H11N3O2/c19-10-13-16(22)15(11-6-2-1-3-7-11)21-14-9-5-4-8-12(14)18(23)20-17(13)21/h1-9,15H,(H,20,23)		chebi:23763		lincs	LSM-33290;	;formula	C18H11N3O2
chebi:55315				poly(N,N'-methylenebisacrylamide) macromolecule		poly[(1-oxopropane-1,3-diyl)iminomethanediylimino(1-oxopropane-1,3-diyl)]	poly(N,N'-methylenebisacrylamide)	polyMBA	PMBA	(C7H12N2O2)n				formula	(C7H12N2O2)n
chebi:55392				(S)-piperazine-2-carboxylic acid		(2S)-piperazine-2-carboxylic acid	JSSXHAMIXJGYCS-BYPYZUCNSA-N	OC(=O)[C@@H]1CNCCN1	130.14510	C5H10N2O2	InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1		chebi:48683		beilstein	7019323;	;formula	C5H10N2O2
chebi:96547				LSM-7926		C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)CC3=CN=CC=C3)C=CC4=CC=CC=C4)[C@@H](C)CO	514.616	C30H34N4O4	InChI=1S/C30H34N4O4/c1-21-18-34(22(2)20-35)30(37)26-14-25(12-11-23-8-5-4-6-9-23)17-32-29(26)38-27(21)19-33(3)28(36)15-24-10-7-13-31-16-24/h4-14,16-17,21-22,27,35H,15,18-20H2,1-3H3/t21-,22+,27+/m1/s1	FQANFRRZYSNNGV-VHSZZVNMSA-N				lincs	LSM-7926;	;formula	C30H34N4O4
chebi:80183				Leucokinin I		InChI=1S/C41H53N11O12/c1-21(47-40(63)31-12-7-13-52(31)41(64)25(42)16-34(56)57)35(58)48-27(14-22-8-3-2-4-9-22)37(60)50-29(17-32(43)54)38(61)51-30(20-53)39(62)49-28(36(59)46-19-33(44)55)15-23-18-45-26-11-6-5-10-24(23)26/h2-6,8-11,18,21,25,27-31,45,53H,7,12-17,19-20,42H2,1H3,(H2,43,54)(H2,44,55)(H,46,59)(H,47,63)(H,48,58)(H,49,62)(H,50,60)(H,51,61)(H,56,57)/t21-,25-,27-,28-,29-,30-,31-/m0/s1	C41H53N11O12	C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O	891.92600	ADMFWPBDASJZNU-SKHNUPMMSA-N		chebi:16670		cas	104600-89-7;	;kegg	C15927;	;formula	C41H53N11O12
chebi:108756				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		UCPVSNSDYZNCRX-IHMCZWCLSA-N	581.663	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO	InChI=1S/C33H35N5O5/c1-21-18-38(22(2)20-39)32(41)26-11-7-13-28(35-31(40)24-14-16-34-17-15-24)30(26)43-29(21)19-37(3)33(42)36-27-12-6-9-23-8-4-5-10-25(23)27/h4-17,21-22,29,39H,18-20H2,1-3H3,(H,35,40)(H,36,42)/t21-,22-,29+/m0/s1	C33H35N5O5				lincs	LSM-20155;	;formula	C33H35N5O5
chebi:116405				N-(3-acetylphenyl)-2-naphthalenecarboxamide		C19H15NO2	InChI=1S/C19H15NO2/c1-13(21)15-7-4-8-18(12-15)20-19(22)17-10-9-14-5-2-3-6-16(14)11-17/h2-12H,1H3,(H,20,22)	HHZNWFMAOMBCMP-UHFFFAOYSA-N	289.329	CC(=O)C1=CC(=CC=C1)NC(=O)C2=CC3=CC=CC=C3C=C2		chebi:48739		lincs	LSM-27859;	;formula	C19H15NO2
chebi:63292				DY-634(3-)		InChI=1S/C38H50N2O15S4/c1-37(2,3)35-24-27(30-15-13-28(25-33(30)55-35)39(18-8-22-57(46,47)48)19-9-23-58(49,50)51)10-5-11-34-38(4,17-7-21-56(43,44)45)31-26-29(59(52,53)54)14-16-32(31)40(34)20-6-12-36(41)42/h5,10-11,13-16,24-26H,6-9,12,17-23H2,1-4H3,(H4-,41,42,43,44,45,46,47,48,49,50,51,52,53,54)/p-3	[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCC(O)=O)c2ccc(cc2C1(C)CCCS([O-])(=O)=O)S([O-])(=O)=O	BWEGYZCPOQVQDD-UHFFFAOYSA-K	DY-634 trianion	C38H47N2O15S4	2-(3-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}prop-2-en-1-ylidene)-1-(3-carboxypropyl)-3-methyl-3-(3-sulfonatopropyl)indoline-5-sulfonate	900.04400		chebi:33554		formula	C38H47N2O15S4
chebi:18138		chebi:22903	chebi:13916	chebi:3135		biuret		103.08012	dicarbonimidic diamide	2-imidodicarbonic diamide	allophanamide	carbamoylurea	OHJMTUPIZMNBFR-UHFFFAOYSA-N	ureidoformamide	biuret	NC(=O)NC(N)=O	imidodicarbonic diamide	InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)	(aminocarbonyl)urea	C2H5N3O2	Biuret				wikipedia	Biuret;	;cas	108-19-0;	;kegg	C06555;	;gmelin	49702;	;formula	C2H5N3O2;	;um-bbd_compid	c0164;	;beilstein	1703510;	;reaxys	1703510;	;pmid	5391979	24575873;	;metacyc	CPD-809
chebi:73867				N-\{beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc\}-DHPE		2-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosylamino]ethyl (2S)-2,3-bis(hexadecyloxy)propyl hydrogen phosphate	C99H180N5O51P	InChI=1S/C99H180N5O51P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-135-47-54(136-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)48-139-156(133,134)138-38-35-100-91-64(101-50(3)113)73(122)84(59(43-109)140-91)149-92-65(102-51(4)114)74(123)87(62(46-112)145-92)152-97-83(132)88(153-99-90(80(129)71(120)58(42-108)144-99)155-94-67(104-53(6)116)76(125)86(61(45-111)147-94)151-96-82(131)78(127)69(118)56(40-106)142-96)72(121)63(148-97)49-137-98-89(79(128)70(119)57(41-107)143-98)154-93-66(103-52(5)115)75(124)85(60(44-110)146-93)150-95-81(130)77(126)68(117)55(39-105)141-95/h54-100,105-112,117-132H,7-49H2,1-6H3,(H,101,113)(H,102,114)(H,103,115)(H,104,116)(H,133,134)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81-,82-,83+,84-,85-,86-,87-,88+,89+,90+,91?,92+,93+,94+,95+,96+,97+,98+,99-/m1/s1	2287.46520	MSTJDVDVWWEAIA-CHWKGHMISA-N	[H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)OCCCCCCCCCCCCCCCC		chebi:73866		pmid	23115339;	;formula	C99H180N5O51P
chebi:132378				wilforol A		466.610	InChI=1S/C29H38O5/c1-16-22-17(13-19(31)23(16)32)27(4)10-12-29(6)21-15-26(3,24(33)34)8-7-25(21,2)9-11-28(29,5)20(27)14-18(22)30/h13-14,21,31-32H,7-12,15H2,1-6H3,(H,33,34)/t21-,25-,26-,27+,28-,29+/m1/s1	C29H38O5	C12=CC(C3=C(C=C(C(=C3C)O)O)[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C)=O	MIQDJLKXHZPMHH-CPISFEQASA-N	(2R,4aS,6aS,12bR,14aS,14bR)-10,11-dihydroxy-2,4a,6a,9,12b,14a-hexamethyl-8-oxo-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid		chebi:35868	chebi:51689	chebi:36130		cas	167882-66-8;	;reaxys	7320132;	;formula	C29H38O5;	;pmid	27425447	26331410
chebi:103475				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		ZCWFLIQXFDCFQH-ZYMMPZCLSA-N	InChI=1S/C34H45N5O5/c1-24-20-39(25(2)23-40)34(42)30-19-29(37-33(41)28-12-16-36-17-13-28)8-9-31(30)44-26(3)7-5-6-18-43-32(24)22-38(4)21-27-10-14-35-15-11-27/h8-17,19,24-26,32,40H,5-7,18,20-23H2,1-4H3,(H,37,41)/t24-,25-,26-,32+/m1/s1	C34H45N5O5	603.753	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-14819;	;formula	C34H45N5O5
chebi:90505				alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	Neu5Aca2-6Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-6(Neu5Aca2-6Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO[C@]%13(O[C@]([C@@H]([C@H](C%13)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O[C@H]%15[C@@H]([C@H](C(O[C@@H]%15CO)O)NC(C)=O)O)NC(C)=O)O	Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6(Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	2954.668	N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	InChI=1S/C112H184N8O82/c1-26(133)113-51-34(141)9-111(109(170)171,201-89(51)59(145)36(143)11-121)175-24-49-63(149)74(160)78(164)102(188-49)191-84-43(18-128)183-98(55(70(84)156)117-30(5)137)196-91-65(151)40(15-125)178-104(80(91)166)193-86-46(21-131)185-100(57(72(86)158)119-32(7)139)199-94-76(162)61(147)38(13-123)180-107(94)174-23-48-67(153)93(82(168)106(187-48)195-88-45(20-130)182-97(54(69(88)155)116-29(4)136)190-83-42(17-127)177-96(169)53(68(83)154)115-28(3)135)198-108-95(77(163)62(148)39(14-124)181-108)200-101-58(120-33(8)140)73(159)87(47(22-132)186-101)194-105-81(167)92(66(152)41(16-126)179-105)197-99-56(118-31(6)138)71(157)85(44(19-129)184-99)192-103-79(165)75(161)64(150)50(189-103)25-176-112(110(172)173)10-35(142)52(114-27(2)134)90(202-112)60(146)37(144)12-122/h34-108,121-132,141-169H,9-25H2,1-8H3,(H,113,133)(H,114,134)(H,115,135)(H,116,136)(H,117,137)(H,118,138)(H,119,139)(H,120,140)(H,170,171)(H,172,173)/t34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66-,67+,68+,69+,70+,71+,72+,73+,74-,75-,76-,77-,78+,79+,80+,81+,82-,83+,84+,85+,86+,87+,88+,89+,90+,91-,92-,93-,94-,95-,96?,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,111+,112+/m0/s1	C112H184N8O82	GOBOQMRNCAWRPK-AQSJOUFISA-N	Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta				pmid	25568069;	;formula	C112H184N8O82
chebi:102815				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone		481.607	AEYAMMVRWLJFNH-BQJUDKOJSA-N	InChI=1S/C23H35N3O6S/c1-17-5-3-4-6-22(17)33(29,30)26-14-18(27)15-31-16-21-20(26)8-7-19(32-21)13-23(28)25-11-9-24(2)10-12-25/h3-6,18-21,27H,7-16H2,1-2H3/t18-,19+,20+,21-/m0/s1	CC1=CC=CC=C1S(=O)(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)N4CCN(CC4)C)O	C23H35N3O6S		chebi:35358		lincs	LSM-14161;	;formula	C23H35N3O6S
chebi:35019				tributyl phosphate		C12H27O4P	Phosphoric acid, tributyl ester	266.31414	Tributylphosphate	CCCCOP(=O)(OCCCC)OCCCC	STCOOQWBFONSKY-UHFFFAOYSA-N	Tributylphosphat	InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3	Tributyl phosphate	Butyl phosphate	Tributyle (phosphate de)	Phosphoric acid tri-n-butyl ester	TBP	Tri-n-butyl phosphate				wikipedia	Tributyl_phosphate;	;beilstein	1710584;	;kegg	C14439;	;formula	C12H27O4P;	;cas	126-73-8;	;pmid	23963271	23644771
chebi:93483				N-[2-[1-[2-(4-methylphenoxy)ethyl]-2-benzimidazolyl]ethyl]cyclohexanecarboxamide		YMBZFKXYDBFYTC-UHFFFAOYSA-N	InChI=1S/C25H31N3O2/c1-19-11-13-21(14-12-19)30-18-17-28-23-10-6-5-9-22(23)27-24(28)15-16-26-25(29)20-7-3-2-4-8-20/h5-6,9-14,20H,2-4,7-8,15-18H2,1H3,(H,26,29)	C25H31N3O2	CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2CCNC(=O)C4CCCCC4	405.533				lincs	LSM-3899;	;formula	C25H31N3O2
chebi:36324				samandarine		HJCSQOSWSRPBOU-XTXNWKRWSA-N	C19H31NO2	1alpha,4alpha-epoxy-3-aza-4a-homo-5beta-androstan-16beta-ol	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C[C@@H](O)C[C@@]34[H])[C@@]1(C)[C@@H]1CN[C@H](C2)O1	InChI=1S/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,16+,17+,18-,19+/m1/s1	samandarine	305.45498				cas	467-51-6;	;beilstein	14646;	;formula	C19H31NO2
chebi:24522				heptenedioic acid		heptenedioic acids		chebi:35692		formula	
chebi:59862				myrophine hydrochloride		C38H52ClNO4	3-benzyloxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-yl tetradecanoate hydrochloride	622.27700	InChI=1S/C38H51NO4.ClH/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2;/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3;1H/t30-,31+,33-,37-,38-;/m0./s1	Cl.[H][C@]1(OC(=O)CCCCCCCCCCCCC)C=C[C@@]2([H])[C@H]3Cc4ccc(OCc5ccccc5)c5O[C@]1([H])[C@]2(CCN3C)c45	OIJOFEMANOKQAR-VRVMWUCTSA-N				formula	C38H52ClNO4
chebi:59568				(S)-clenbuterol		(S)-(+)-clenbuterol	277.19000	(1S)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol	CC(C)(C)NC[C@@H](O)c1cc(Cl)c(N)c(Cl)c1	(+)-clenbuterol	STJMRWALKKWQGH-SNVBAGLBSA-N	C12H18Cl2N2O	InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/t10-/m1/s1		chebi:174690		beilstein	11182984;	;drugbank	DB01407;	;reaxys	11182984;	;formula	C12H18Cl2N2O
chebi:88776				Dopamine glucuronide		O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(O)C=C(C=C2)CCN)C(O)=O	4-(2-Aminoethyl)-2-hydroxyphenyl beta-delta-glucopyranosiduronate	329.303	CQASRCDNLNMIJY-BYNIDDHOSA-N	Dopamine-4-O-glucuronide	C14H19NO8	InChI=1S/C14H19NO8/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1	4-(2-Aminoethyl)-2-hydroxyphenyl beta-D-glucopyranosiduronate	4-(2-Aminoethyl)-2-hydroxyphenyl beta-D-glucopyranosiduronic acid	(2S,3S,4S,5R,6S)-6-[4-(2-aminoethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	4-(2-Aminoethyl)-2-hydroxyphenyl beta-delta-Glucopyranosiduronic acid		chebi:24302		cas	38632-24-5;	;hmdb	HMDB10329;	;metacyc	Beta-D-Glucuronides;	;formula	C14H19NO8;	;pmid	8320494
chebi:32846				serinium		serine cation	106.10056	serinium	MTCFGRXMJLQNBG-UHFFFAOYSA-O	[NH3+]C(CO)C(O)=O	InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1	1-carboxy-2-hydroxyethanaminium	C3H8NO3				gmelin	1925675;	;formula	C3H8NO3
chebi:76264				1,2-diacyl-3-O-(beta-D-Glc-(1->6)-beta-D-Glc)-sn-glycerol		1,2-diacyl-3-O-(beta-D-glucosyl-(1->6)-beta-D-glucosyl)-sn-glycerol	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	1,2-Diacyl-3-O-(beta-D-glucopyranosyl(1->6)-O-beta-D-glucopyranosyl)-sn-glycerol	1,2-diacyl-3-O-(beta-D-Glc-(1->6)-beta-D-Glc)-sn-glycerol	Diglucosyl-diacylglycerol	Glc-beta1->6Glc-beta1->3acyl2Gro	C17H26O15R2	Glcbeta1->6Glcbeta1->3acyl2Gro	1,2-diacyl-3-O-(6'-(beta-D-glucosyl)-beta-D-glucosyl)-sn-glycerol		chebi:63786		kegg	C06040;	;pmid	9720862	21835921;	;formula	C17H26O15R2;	;lipid_maps_instance	LMGL0501AF00
chebi:48306		chebi:76544		2-aminobut-2-enoic acid zwitterion		2-azaniumylbut-2-enoate	2-aminobut-2-enoate	InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)	101.10390	2-ammoniobut-2-enoate	CC=C([NH3+])C([O-])=O	C4H7NO2	PAWSVPVNIXFKOS-UHFFFAOYSA-N				pmid	22094463;	;formula	C4H7NO2
chebi:65907				forskoditerpenoside C		JLNFSODBKULJEE-NEXFZGQFSA-N	InChI=1S/C28H44O11/c1-8-26(5)11-14(31)21-27(6)16(38-24-19(34)18(33)17(32)15(12-29)37-24)9-10-25(3,4)22(27)20(36-13(2)30)23(35)28(21,7)39-26/h8,15-24,29,32-35H,1,9-12H2,2-7H3/t15-,16+,17-,18+,19-,20+,21-,22+,23+,24+,26+,27-,28+/m1/s1	(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-10-(beta-D-glucopyranosyloxy)-5-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-6-yl acetate	C28H44O11	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CCC(C)(C)[C@]2([H])[C@H](OC(C)=O)[C@H](O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]12C)C=C	6beta-acetoxy-7beta-hydroxy-8,13-epoxy-labd-14-en-11-one-1alpha-O-beta-D-glucopyranoside	556.64240		chebi:47622	chebi:3992	chebi:37407	chebi:22798		pmid	18175974;	;formula	C28H44O11;	;reaxys	15762063
chebi:36381				(2S,3S,11bS)-benzquinamide		InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3/t17-,18-,19-/m0/s1	404.49996	[H][C@@]12C[C@H](OC(C)=O)[C@H](CN1CCc1cc(OC)c(OC)cc21)C(=O)N(CC)CC	JSZILQVIPPROJI-FHWLQOOXSA-N	C22H32N2O5	(2S,3S,11bS)-3-(diethylcarbamoyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl acetate		chebi:27662		beilstein	502386;	;formula	C22H32N2O5
chebi:81611				1,6-Dimethoxypyrene		262.30260	WFKVWBRLOQDNIT-UHFFFAOYSA-N	COc1ccc2ccc3c(OC)ccc4ccc1c2c34	InChI=1S/C18H14O2/c1-19-15-9-5-11-4-8-14-16(20-2)10-6-12-3-7-13(15)17(11)18(12)14/h3-10H,1-2H3	C18H14O2				kegg	C18260;	;formula	C18H14O2
chebi:86759				lignin cw compound-2067		390.13146766399996	STBLZIFRWMRNNZ-UHFFFAOYSA-N	C20H22O8	CC(=O)OC1=C(C=C(C=C1OC)C(C(CO)OC2=CC=CC=C2OC)=O)OC	InChI=1S/C20H22O8/c1-12(22)27-20-16(25-3)9-13(10-17(20)26-4)19(23)18(11-21)28-15-8-6-5-7-14(15)24-2/h5-10,18,21H,11H2,1-4H3				formula	C20H22O8
chebi:5552				guaiol		222.36634	InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1	C15H26O	champaca camphor	TWVJWDMOZJXUID-SDDRHHMPSA-N	2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol	guai-1(5)-en-11-ol	Guaiol	[3S-(3alpha,5alpha,8alpha)]-1,2,3,4,5,6,7,8-octahydro-alpha,alpha,3,8-tetramethyl-5-azulenemethanol	champacol	C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)O	guaiac alcohol				beilstein	2047993;	;cas	489-86-1;	;kegg	C09676;	;knapsack	C00003139;	;formula	C15H26O
chebi:123221				N-cyclopentyl-4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinamine		InChI=1S/C18H20F3N3O2/c1-25-14-8-7-11(9-15(14)26-2)13-10-16(18(19,20)21)24-17(23-13)22-12-5-3-4-6-12/h7-10,12H,3-6H2,1-2H3,(H,22,23,24)	367.366	C18H20F3N3O2	ZJJDJLGQQSIOGL-UHFFFAOYSA-N	COC1=C(C=C(C=C1)C2=CC(=NC(=N2)NC3CCCC3)C(F)(F)F)OC				lincs	LSM-34663;	;formula	C18H20F3N3O2
chebi:51325				2-vinylnaphthalene		C12H10	2-ethenylnaphthalene	C=Cc1ccc2ccccc2c1	InChI=1S/C12H10/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h2-9H,1H2	154.20780	KXYAVSFOJVUIHT-UHFFFAOYSA-N	beta-vinylnaphthalene		chebi:51326		cas	827-54-3;	;formula	C12H10;	;gmelin	807353;	;beilstein	2038190;	;pmid	14624571	11933085;	;reaxys	2038190
chebi:28222		chebi:18861	chebi:483		1,2,4-trichlorobenzene		1,2,5-trichlorobenzene	1,2,4-Trichlorobenzene	1,2,4-Trichlorbenzol	1,2,4-trichlorobenzene	181.44612	C6H3Cl3	as-trichlorobenzene	Clc1ccc(Cl)c(Cl)c1	unsym-trichlorobenzene	Trichlorobenzene A	PBKONEOXTCPAFI-UHFFFAOYSA-N	InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H		chebi:27096		wikipedia	1\,2\,4-Trichlorobenzene;	;beilstein	956819;	;kegg	C06594;	;formula	C6H3Cl3;	;gmelin	261300;	;um-bbd_compid	c0465;	;cas	120-82-1;	;metacyc	124-TCB;	;reaxys	956819;	;pmid	16271379
chebi:2823				Aristolindiquinone		Cc1ccc(O)c2C(=O)C(C)=C(O)C(=O)c12	Aristolindiquinone	C12H10O4	BEBGSFZOQXPJCT-UHFFFAOYSA-N	InChI=1S/C12H10O4/c1-5-3-4-7(13)9-8(5)12(16)11(15)6(2)10(9)14/h3-4,13,15H,1-2H3	218.206		chebi:132157		cas	86533-36-0;	;kegg	C10300;	;knapsack	C00002794;	;formula	C12H10O4
chebi:19450				2-amino-5-oxohexanoic acid		InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)	145.15648	KSIJECNNZVKMJG-UHFFFAOYSA-N	2-amino-5-oxohexanoic acid	C6H11NO3	CC(=O)CCC(N)C(O)=O		chebi:83925	chebi:35952		kegg	C05825;	;formula	C6H11NO3
chebi:113309				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		QHTRHHVBBSPOHC-YDHSSHFGSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3OC)[C@@H](C)CO	459.583	C24H37N5O4	InChI=1S/C24H37N5O4/c1-18-13-28(19(2)16-30)24(31)10-7-11-29-21(12-25-26-29)17-33-23(18)15-27(3)14-20-8-5-6-9-22(20)32-4/h5-6,8-9,12,18-19,23,30H,7,10-11,13-17H2,1-4H3/t18-,19-,23-/m0/s1		chebi:24995		lincs	LSM-24720;	;formula	C24H37N5O4
chebi:98819				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C	C27H35N3O5	OTFQVXLKCTXKNS-IMWIBFENSA-N	InChI=1S/C27H35N3O5/c1-6-25(31)30-15-18(2)24(34-5)16-29(4)27(33)22-13-12-21(14-23(22)35-17-19(30)3)28-26(32)20-10-8-7-9-11-20/h7-14,18-19,24H,6,15-17H2,1-5H3,(H,28,32)/t18-,19+,24+/m1/s1	481.585		chebi:24995		lincs	LSM-10198;	;formula	C27H35N3O5
chebi:111642				(2S,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H](C)CO	WHHZCPPSCKMHDQ-ZTNZZFSWSA-N	C31H39N3O4	517.660	InChI=1S/C31H39N3O4/c1-22-18-34(23(2)21-35)31(36)28-17-25(32(3)4)13-16-29(28)38-30(22)20-33(5)19-24-11-14-27(15-12-24)37-26-9-7-6-8-10-26/h6-17,22-23,30,35H,18-21H2,1-5H3/t22-,23-,30+/m0/s1		chebi:35618		lincs	LSM-23056;	;formula	C31H39N3O4
chebi:122944				2-[(1R,3R,4aR,9aS)-6-[[(4-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		UMXSQZGGXDMCPL-LHWDRQQYSA-N	C24H28FN3O5	457.496	CCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)F	InChI=1S/C24H28FN3O5/c1-2-9-26-22(30)12-17-11-19-18-10-16(7-8-20(18)33-23(19)21(13-29)32-17)28-24(31)27-15-5-3-14(25)4-6-15/h3-8,10,17,19,21,23,29H,2,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t17-,19-,21-,23+/m1/s1				lincs	LSM-34387;	;formula	C24H28FN3O5
chebi:57692				FAD(3-)		InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H5,28,29,30,34,42,43,44,45,46,47)/p-3/t14-,15+,16+,19-,20+,21+,26+/m0/s1	Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C	FAD trianion	C27H30N9O15P2	782.52590	FAD	IMGVNJNCCGXBHD-UYBVJOGSSA-K				formula	C27H30N9O15P2
chebi:115144				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		C26H38F3N3O4	513.594	GMUJITXJIMGEOF-STSQHVNTSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	InChI=1S/C26H38F3N3O4/c1-17-14-32(12-11-26(27,28)29)18(2)16-36-22-13-20(30-24(33)19-7-5-6-8-19)9-10-21(22)25(34)31(3)15-23(17)35-4/h9-10,13,17-19,23H,5-8,11-12,14-16H2,1-4H3,(H,30,33)/t17-,18+,23+/m1/s1		chebi:24995		lincs	LSM-26605;	;formula	C26H38F3N3O4
chebi:36410				Delta-tris(1,10-phenanthroline)ruthenium(2+)		C36H24N6Ru	(-)-tris(1,10-phenanthroline)ruthenium(II)	ASAYKRGNWRXMKP-UHFFFAOYSA-N	InChI=1S/3C12H8N2.Ru/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3*1-8H;/q;;;+2	Delta-[Ru(phen)3](2+)	C1=Cc2ccc3C=CC=[N]4c3c2[N](=C1)[Ru++]4123[N]4=CC=Cc5ccc6C=CC=[N]1c6c45.C1=Cc4ccc5C=CC=[N]2c5c4[N]3=C1	Delta-tris(1,10-phenanthroline-kappa(2)N(1),N(10))ruthenium(2+)	641.68620		chebi:36409		cas	24162-09-2;	;gmelin	264459;	;formula	C36H24N6Ru
chebi:104026				1-(2,6-dimethyl-4-morpholinyl)-3-(4-methoxyphenoxy)-2-propanol		295.375	CC1CN(CC(O1)C)CC(COC2=CC=C(C=C2)OC)O	CCGHVAGELGVBQD-UHFFFAOYSA-N	InChI=1S/C16H25NO4/c1-12-8-17(9-13(2)21-12)10-14(18)11-20-16-6-4-15(19-3)5-7-16/h4-7,12-14,18H,8-11H2,1-3H3	C16H25NO4		chebi:51683		lincs	LSM-15384;	;formula	C16H25NO4
chebi:3888				Coronopilin		Coronopilin	264.317	GEUJJEYGSRWXPC-JISBIHODSA-N	C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]2(C)C(=O)CC[C@@]12O	C15H20O4	InChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1		chebi:37667		cas	2571-81-5;	;kegg	C09381;	;knapsack	C00003239;	;formula	C15H20O4
chebi:82622				leucascandrolide A congener		OHDYRIXQCGVPSA-HTNAZZBXSA-N	CCCCC[C@H]1C[C@@H]2CCC[C@@H](C[C@H](C[C@@H]3C[C@H](C[C@H](CC(=O)O1)O3)OC(=O)\\C=C/CCc1coc(\\C=C/CNC(=O)OC)n1)OC)O2	C36H54N2O10	674.82140	InChI=1S/C36H54N2O10/c1-4-5-6-12-28-18-26-13-9-14-27(45-26)19-29(42-2)20-30-21-31(22-32(46-30)23-35(40)47-28)48-34(39)16-8-7-11-25-24-44-33(38-25)15-10-17-37-36(41)43-3/h8,10,15-16,24,26-32H,4-7,9,11-14,17-23H2,1-3H3,(H,37,41)/b15-10-,16-8-/t26-,27-,28-,29+,30+,31+,32+/m0/s1	(1S,3R,5R,7R,9R,13S,15S)-3-methoxy-11-oxo-13-pentyl-12,19,20-trioxatricyclo[13.3.1.1(5,9)]icos-7-yl (2Z)-5-(2-{(1Z)-3-[(methoxycarbonyl)amino]prop-1-en-1-yl}-1,3-oxazol-4-yl)pent-2-enoate		chebi:23003	chebi:51702	chebi:25106	chebi:36468		pmid	18516048;	;formula	C36H54N2O10
chebi:76064				1-palmityl-2-methyl-3-oleoyl-sn-glycerol		1-O-hexadecyl-2-O-methyl-3-(9Z)-octadecenoyl-sn-glycerol	C38H74O4	CEVZNCTVUSCKBM-XZRWTQCASA-N	(2R)-3-(hexadecyloxy)-2-methoxypropyl (9Z)-octadec-9-enoate	InChI=1S/C38H74O4/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-38(39)42-36-37(40-3)35-41-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h18,20,37H,4-17,19,21-36H2,1-3H3/b20-18-/t37-/m1/s1	594.99180	CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC	1-O-palmityl-2-O-methyl-3-O-oleoyl-sn-glycerol		chebi:17408	chebi:52575		formula	C38H74O4
chebi:47136		chebi:47135	chebi:36698		pentachlorobenzene		pentachlorobenzene	1,2,3,4,5-pentachlorobenzene	QCB	250.33564	Pentachlorbenzol	CEOCDNVZRAIOQZ-UHFFFAOYSA-N	PCB	1,2,3,4,5-PENTACHLOROBENZENE	Clc1cc(Cl)c(Cl)c(Cl)c1Cl	C6HCl5	InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H	1,2,3,4,5-Pentachlorobenzene				wikipedia	Pentachlorobenzene;	;beilstein	1911550;	;pdbechem	5CL;	;kegg	C18141;	;gmelin	51144;	;formula	C6HCl5	250.33564;	;cas	608-93-5;	;reaxys	1911550;	;pmid	19298997	17935782	10696772	24365113	9806169
chebi:59467				(R)-chlormezanone		CN1[C@@H](c2ccc(Cl)cc2)S(=O)(=O)CCC1=O	(2R)-2-(p-chlorophenyl)-3-methyl-1,3-perhydrothiazin-4-on-1,1-dioxide	(R)-chlormethazanone	(2R)-2-(4-chlorophenyl)-3-methyl-1,3-thiazinan-4-one 1,1-dioxide	C11H12ClNO3S	InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3/t11-/m1/s1	(2R)-2-(p-chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one 1,1-dioxide	273.73600	WEQAYVWKMWHEJO-LLVKDONJSA-N		chebi:3619		formula	C11H12ClNO3S
chebi:117909				N-[(2R,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		C1CC1C(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC=CC=C3Cl	MXCNPCNUBRZJFA-UAGQMJEPSA-N	C19H23ClN2O4	InChI=1S/C19H23ClN2O4/c20-15-4-2-1-3-13(15)10-21-18(24)9-14-7-8-16(17(11-23)26-14)22-19(25)12-5-6-12/h1-4,7-8,12,14,16-17,23H,5-6,9-11H2,(H,21,24)(H,22,25)/t14-,16+,17-/m0/s1	378.851				lincs	LSM-29358;	;formula	C19H23ClN2O4
chebi:125159				[4-(2-cyclopropyl-6-diphenoxyphosphorylimino-1-methyl-2,5-dihydropyridin-4-yl)phenyl]methanol		C28H29N2O4P	CN1C(C=C(CC1=NP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C4=CC=C(C=C4)CO)C5CC5	488.516	InChI=1S/C28H29N2O4P/c1-30-27(23-16-17-23)18-24(22-14-12-21(20-31)13-15-22)19-28(30)29-35(32,33-25-8-4-2-5-9-25)34-26-10-6-3-7-11-26/h2-15,18,23,27,31H,16-17,19-20H2,1H3	KXYGSTHZBCWBTC-UHFFFAOYSA-N		chebi:22743		lincs	LSM-36624;	;formula	C28H29N2O4P
chebi:81117				Ophiopogonanone A		QBRLTNYECODTFP-UHFFFAOYSA-N	C18H16O6	Cc1c(O)cc2OCC(Cc3ccc4OCOc4c3)C(=O)c2c1O	InChI=1S/C18H16O6/c1-9-12(19)6-15-16(17(9)20)18(21)11(7-22-15)4-10-2-3-13-14(5-10)24-8-23-13/h2-3,5-6,11,19-20H,4,7-8H2,1H3	328.31600				kegg	C17475;	;formula	C18H16O6
chebi:125407				3-(2-chloro-5-oxo-10-phenothiazinyl)-N-methyl-1-propanamine		InChI=1S/C16H17ClN2OS/c1-18-9-4-10-19-13-5-2-3-6-15(13)21(20)16-8-7-12(17)11-14(16)19/h2-3,5-8,11,18H,4,9-10H2,1H3	CNCCCN1C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)Cl	XLXKFIZSUWGEEC-UHFFFAOYSA-N	C16H17ClN2OS	320.839				lincs	LSM-36893;	;formula	C16H17ClN2OS
chebi:16833		chebi:25511	chebi:7541	chebi:14643		neurosporene		Neurosporene	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCC=C(C)C	7,8-dihydro-psi,psi-carotene	(6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene	ATCICVFRSJQYDV-XILUKMICSA-N	C40H58	neurosporene	InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+	538.88852				cas	502-64-7;	;kegg	C05431;	;knapsack	C00000912;	;formula	C40H58;	;lipid_maps_instance	LMPR01070086
chebi:120856				4-amino-2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylthio]-5-pyrimidinecarboxylic acid ethyl ester		412.471	InChI=1S/C18H20N8O2S/c1-3-28-15(27)12-8-21-18(25-14(12)19)29-9-13-23-16(20)26-17(24-13)22-11-6-4-10(2)5-7-11/h4-8H,3,9H2,1-2H3,(H2,19,21,25)(H3,20,22,23,24,26)	CCOC(=O)C1=CN=C(N=C1N)SCC2=NC(=NC(=N2)NC3=CC=C(C=C3)C)N	C18H20N8O2S	CESOFQSQWIOBJN-UHFFFAOYSA-N		chebi:78574		lincs	LSM-32299;	;formula	C18H20N8O2S
chebi:107841				2-[[(4-methyl-5-thieno[3,2-b]pyrrolyl)-oxomethyl]amino]benzoic acid methyl ester		InChI=1S/C16H14N2O3S/c1-18-12-7-8-22-14(12)9-13(18)15(19)17-11-6-4-3-5-10(11)16(20)21-2/h3-9H,1-2H3,(H,17,19)	CN1C2=C(C=C1C(=O)NC3=CC=CC=C3C(=O)OC)SC=C2	C16H14N2O3S	IGEULZKACHQPCE-UHFFFAOYSA-N	314.361				lincs	LSM-19218;	;formula	C16H14N2O3S
chebi:30885		chebi:25083		lupinic acid		3-{6-[(2E)-4-hydroxy-3-methylbut-2-en-1-ylamino]-9H-purin-9-yl}-alanine	306.32066	LJJHXRRUVASJDX-KRXBUXKQSA-N	InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/b8-2+	C\\C(CO)=C/CNc1ncnc2n(CC(N)C(O)=O)cnc12	C13H18N6O3		chebi:83925		beilstein	1227755;	;formula	C13H18N6O3
chebi:46936				nonivamide		Hydroxymethoxybenzyl pelargonamide	Vanillyl-N-nonylamide	N-Vanillylpelargonamide	CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1	RGOVYLWUIBMPGK-UHFFFAOYSA-N	N-Vanillylnonamide	InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)	C17H27NO3	293.40122	Pseudocapsaicin	N-(4-hydroxy-3-methoxybenzyl)nonanamide	N-Nonanoyl vanillylamide	Pelargonyl vanillylamide		chebi:46931		cas	2444-46-4;	;wikipedia	Nonivamide;	;beilstein	2144300;	;reaxys	2144300;	;formula	C17H27NO3
chebi:73246				1,2-dihexadecanoyl-sn-glycerol-3-phosphate		PORPENFLTBBHSG-MGBGTMOVSA-N	1,2-dipalmitoyl-sn-glycerol-3-phosphate	Dipalmitoyl phosphatidic acid	1,2-Dipalmitoyl-3-sn-phosphatidic acid	C35H69O8P	Phosphatidic acid(16:0/16:0)	(2R)-3-(phosphonooxy)propane-1,2-diyl dihexadecanoate	PA(32:0)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCC	1,2-Dipalmitoyl-sn-glycerol-3-phosphoric acid	648.89130	Phosphatidic acid(32:0)	PA(16:0/16:0)	InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/t33-/m1/s1		chebi:64869		hmdb	HMDB00674;	;formula	C35H69O8P;	;lipid_maps_instance	LMGP10010027;	;cas	7091-44-3;	;metacyc	CPD0-1422;	;reaxys	1730519
chebi:71003				octanoyl-beta-D-glucuronide		(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(octanoyloxy)tetrahydro-2H-pyran-2-carboxylic acid	Octanoylglucuronide	CCCCCCCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	InChI=1S/C14H24O8/c1-2-3-4-5-6-7-8(15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h9-12,14,16-18H,2-7H2,1H3,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1	C14H24O8	Octanoylglucuronoside	ASFORWUCPCKFPY-BYNIDDHOSA-N	1-O-octanoyl-beta-D-glucopyranuronic acid	320.33560		chebi:15341	chebi:87657		cas	99910-55-1;	;hmdb	HMDB10347;	;pmid	22770225	4064333;	;formula	C14H24O8
chebi:106645				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C26H36N4O4/c1-6-25(31)28-21-9-10-23-22(12-21)26(32)29(4)16-24(33-5)18(2)14-30(19(3)17-34-23)15-20-8-7-11-27-13-20/h7-13,18-19,24H,6,14-17H2,1-5H3,(H,28,31)/t18-,19-,24+/m1/s1	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C	C26H36N4O4	468.589	LTXUUMGQLHONAZ-IECBHUPTSA-N		chebi:24995		lincs	LSM-18003;	;formula	C26H36N4O4
chebi:85651				(5Z,11E)-octadecadienoyl-CoA(4-)		cis5,trans11-octadecadienoyl-coenzyme A(4-)	C39H62N7O17P3S	5-cis,11-trans-octadecadienoyl-CoA(4-)	VTJGGNDOWCBWNL-KYUZCJPVSA-J	InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,15-16,26-28,32-34,38,49-50H,4-8,11-14,17-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b10-9+,16-15-/t28-,32-,33-,34+,38-/m1/s1	CCCCCC\\C=C\\CCCC\\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	cis5,trans11-octadecadienoyl-CoA(4-)	5-cis,11-trans-octadecadienoyl-coenzyme A(4-)	(5Z,11E)-octadecadienoyl-coenzyme A(4-)	1025.93500	(5Z,11E)-octadecadienoyl-CoA		chebi:77330	chebi:83139		formula	C39H62N7O17P3S
chebi:114122				LSM-25554		InChI=1S/C30H33F2N3O5S/c1-20-17-35(21(2)19-36)41(38,39)29-14-11-23(10-9-22-7-5-4-6-8-22)15-27(29)40-28(20)18-34(3)30(37)33-26-16-24(31)12-13-25(26)32/h4-16,20-21,28,36H,17-19H2,1-3H3,(H,33,37)/t20-,21+,28+/m0/s1	585.664	C30H33F2N3O5S	RSLDQNPUEWIABH-BALWLHIASA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@H](C)CO				lincs	LSM-25554;	;formula	C30H33F2N3O5S
chebi:81078				Lindenenone		InChI=1S/C15H16O2/c1-7-6-17-11-5-15(3)10-4-9(10)8(2)13(15)14(16)12(7)11/h6,9-10H,4-5H2,1-3H3/t9-,10-,15+/m1/s1	JWUZQAFWZLAXJS-FCHSOHFDSA-N	228.28630	Cc1coc2C[C@@]3(C)[C@@H]4C[C@@H]4C(C)=C3C(=O)c12	C15H16O2				kegg	C17424;	;formula	C15H16O2
chebi:113236				2-chloro-N-[3-(2-thiazolo[5,4-b]pyridinyl)phenyl]-3-pyridinecarboxamide		C1=CC(=CC(=C1)NC(=O)C2=C(N=CC=C2)Cl)C3=NC4=C(S3)N=CC=C4	InChI=1S/C18H11ClN4OS/c19-15-13(6-2-8-20-15)16(24)22-12-5-1-4-11(10-12)17-23-14-7-3-9-21-18(14)25-17/h1-10H,(H,22,24)	366.826	QZYAKMSAYFYZCK-UHFFFAOYSA-N	C18H11ClN4OS				lincs	LSM-24647;	;formula	C18H11ClN4OS
chebi:126958				[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(4-methylphenyl)sulfonyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-(2-pyridinyl)methanone		AGGYLPBOERKGHY-RUZDIDTESA-N	CC1=CC=C(C=C1)S(=O)(=O)N2CC3(CN(C3)C(=O)C4=CC=CC=N4)C5=C([C@H]2CO)N(C6=C5C=CC(=C6)OC)C	InChI=1S/C29H30N4O5S/c1-19-7-10-21(11-8-19)39(36,37)33-18-29(16-32(17-29)28(35)23-6-4-5-13-30-23)26-22-12-9-20(38-3)14-24(22)31(2)27(26)25(33)15-34/h4-14,25,34H,15-18H2,1-3H3/t25-/m1/s1	C29H30N4O5S	546.639				lincs	LSM-38521;	;formula	C29H30N4O5S
chebi:84996				3-oxopropanoyl-CoA(4-)		C24H34N7O18P3S	833.55100	InChI=1S/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t13-,17-,18-,19+,23-/m1/s1	3-oxopropanoyl-CoA	3-oxopropanoyl-coenzyme A(4-)	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=O	NMEYBPUHJHMRHU-IEXPHMLFSA-J		chebi:58342		metacyc	CPD-17259;	;formula	C24H34N7O18P3S;	;pmid	23704947
chebi:79844				17beta-Hydroxy-2alpha,17-dimethyl-4,9(11)-androstadien-3-one		InChI=1S/C21H30O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h7,11,13,15,17,23H,5-6,8-10,12H2,1-4H3/t13-,15-,17+,19+,20+,21+/m1/s1	314.46170	C21H30O2	WUWUSCYXVYUKNZ-PDFVNURISA-N	9(11)-Dehydro-2alpha,17-dimethyltestosterone	C[C@@H]1C[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC=C23)=CC1=O				kegg	C15342;	;formula	C21H30O2
chebi:91269				Trp-Leu-Leu		WLL	L-tryptophyl-L-leucyl-L-leucine	H-Trp-Leu-Leu-OH	430.541	InChI=1S/C23H34N4O4/c1-13(2)9-19(22(29)27-20(23(30)31)10-14(3)4)26-21(28)17(24)11-15-12-25-18-8-6-5-7-16(15)18/h5-8,12-14,17,19-20,25H,9-11,24H2,1-4H3,(H,26,28)(H,27,29)(H,30,31)/t17-,19-,20-/m0/s1	L-Trp-L-Leu-L-Leu-OH	CCZXBOFIBYQLEV-IHPCNDPISA-N	C([C@H](CC(C)C)NC([C@H](CC(C)C)NC([C@H](CC=1C2=CC=CC=C2NC1)N)=O)=O)(=O)O	C23H34N4O4		chebi:47923		reaxys	11117169;	;formula	C23H34N4O4
chebi:129530				3-cyclohexyl-1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	InChI=1S/C27H43N5O5/c1-17(2)28-26(35)29-21-11-12-23-22(13-21)25(34)32(19(4)16-33)14-18(3)24(37-23)15-31(5)27(36)30-20-9-7-6-8-10-20/h11-13,17-20,24,33H,6-10,14-16H2,1-5H3,(H,30,36)(H2,28,29,35)/t18-,19+,24+/m1/s1	C27H43N5O5	ZJSYKXMVEOUFIY-IMWIBFENSA-N	517.662		chebi:35618		lincs	LSM-41081;	;formula	C27H43N5O5
chebi:35213				cyclodepsipeptide		Cyclodepsipeptid	cyclodepsipeptides	Zyklodepsipeptid		chebi:23643	chebi:25000		formula	
chebi:2255				7beta-aminocephalosporanic acid		C10H12N2O5S	7-ACA	InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1	HSHGZXNAXBPPDL-HZGVNTEJSA-N	[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2N)C(O)=O	272.27800	(6R,7R)-3-(acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	7-Aminocephalosporinic acid	7-Aminocephalosporanic acid	3-acetoxymethyl-7beta-amino-3,4-didehydrocepham-4-carboxylic acid	(7R)-7-Aminocephalosporanate		chebi:79020		beilstein	8919572;	;lincs	LSM-5737;	;kegg	C07756;	;formula	C10H12N2O5S;	;cas	957-68-6;	;pmid	1384868;	;reaxys	622638
chebi:34151				12-oxo-ETE		C20H30O3	(5Z,8Z,10E,14Z)-12-Oxoeicosa-5,8,10,14-tetraenoic acid	InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+	12-oxo-ETE	12-keto-ETE	GURBRQGDZZKITB-VXBMJZGYSA-N	(5Z,8Z,10E,14Z)-12-oxoeicosa-5,8,10,14-tetraenoic acid	(5Z,8Z,10E,14Z)-12-Oxoicosa-5,8,10,14-tetraenoic acid	12-oxo, 5c,8c,10t,14c-20:4	318.45040	(5Z,8Z,10E,14Z)-12-oxoicosa-5,8,10,14-tetraenoic acid	12-ketoeicosatetraenoic acid	12-KETE	12-OxoETE	CCCCC\\C=C/CC(=O)\\C=C\\C=C/C\\C=C/CCCC(O)=O		chebi:61704		kegg	C14807;	;formula	C20H30O3;	;lipid_maps_instance	LMFA03060019;	;cas	108437-64-5;	;pmid	10692117;	;reaxys	6958033
chebi:125925				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide		627.583	HIQVTQYFSNAZIX-UYXZNNOOSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC4=CC=CC=C4S3)O[C@@H]1CN(C)CC5=CC(=C(C=C5)Cl)Cl)[C@@H](C)CO	InChI=1S/C31H32Cl2N4O4S/c1-18-14-37(19(2)17-38)31(40)21-7-6-9-25(34-29(39)30-35-24-8-4-5-10-27(24)42-30)28(21)41-26(18)16-36(3)15-20-11-12-22(32)23(33)13-20/h4-13,18-19,26,38H,14-17H2,1-3H3,(H,34,39)/t18-,19+,26-/m1/s1	C31H32Cl2N4O4S				lincs	LSM-37492;	;formula	C31H32Cl2N4O4S
chebi:130953				[(1S)-7-methoxy-9-methyl-1'-(3-methylphenyl)sulfonyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		469.598	CC1=CC(=CC=C1)S(=O)(=O)N2CCC3(CC2)CN[C@@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO	InChI=1S/C25H31N3O4S/c1-17-5-4-6-19(13-17)33(30,31)28-11-9-25(10-12-28)16-26-21(15-29)24-23(25)20-8-7-18(32-3)14-22(20)27(24)2/h4-8,13-14,21,26,29H,9-12,15-16H2,1-3H3/t21-/m1/s1	C25H31N3O4S	BIBACOGHJXNCPI-OAQYLSRUSA-N				lincs	LSM-42501;	;formula	C25H31N3O4S
chebi:93003				6-(3-furanyl)-N-[(4-methyl-2-thiophenyl)methyl]-4-quinazolinamine		CC1=CSC(=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=COC=C4	321.398	LUAHTXCRZXZRAL-UHFFFAOYSA-N	InChI=1S/C18H15N3OS/c1-12-6-15(23-10-12)8-19-18-16-7-13(14-4-5-22-9-14)2-3-17(16)20-11-21-18/h2-7,9-11H,8H2,1H3,(H,19,20,21)	C18H15N3OS				lincs	LSM-3272;	;formula	C18H15N3OS
chebi:103194				1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-8-[4-oxanyl(oxo)methyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		C27H42N4O6	NYJPVGKIWASVOA-YDIMBITNSA-N	518.647	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3CCOCC3)C)OC)C	InChI=1S/C27H42N4O6/c1-6-11-28-27(34)29-21-7-8-22-23(14-21)37-17-19(3)31(25(32)20-9-12-36-13-10-20)15-18(2)24(35-5)16-30(4)26(22)33/h7-8,14,18-20,24H,6,9-13,15-17H2,1-5H3,(H2,28,29,34)/t18-,19+,24-/m1/s1		chebi:24995		lincs	LSM-14539;	;formula	C27H42N4O6
chebi:57927				oxaloacetate 4-methyl ester		145.09020	oxaloacetate 4-methyl ester anion	C5H5O5	oxaloacetate 4-methyl ester(1-)	InChI=1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)/p-1	oxaloacetate 4-methyl ester	4-methoxy-2,4-dioxobutanoate	MAIRDOOJJIGWBJ-UHFFFAOYSA-M	COC(=O)CC(=O)C([O-])=O		chebi:35179		formula	C5H5O5
chebi:30932				trioxidophosphate(1-)		O3P	trioxidophosphate(1-)	[O-]P(=O)=O	[PO3](-)	78.97196	UEZVMMHDMIWARA-UHFFFAOYSA-M	PO3(-)	InChI=1S/HO3P/c1-4(2)3/h(H,1,2,3)/p-1				gmelin	81832;	;formula	O3P
chebi:6144				Kolanone		QRKXZTBPUWMKHJ-BAWJEBPFSA-N	Kolanone	502.685	InChI=1S/C33H42O4/c1-22(2)12-11-13-25(7)19-21-33(20-18-24(5)6)31(36)27(17-16-23(3)4)30(35)28(32(33)37)29(34)26-14-9-8-10-15-26/h8-10,12,14-16,18-19,35-36H,11,13,17,20-21H2,1-7H3/b25-19+/t33-/m1/s1	C33H42O4	CC(C)=CCC\\C(C)=C\\C[C@@]1(CC=C(C)C)C(=O)C(C(=O)c2ccccc2)=C(O)C(CC=C(C)C)=C1O				cas	81827-55-6;	;kegg	C09948;	;knapsack	C00003001;	;formula	C33H42O4
chebi:720				11-O-Demethyl-7-methoxypradinone II		COc1c2[C@H](O)[C@@H](O)c3cc(C)c(C(O)=O)c(O)c3-c2c(O)c2C(=O)c3cc(O)cc(O)c3C(=O)c12	C25H18O11	494.405	KHCWAAXIQILFRK-CVDCTZTESA-N	InChI=1S/C25H18O11/c1-6-3-8-13(20(30)11(6)25(34)35)14-16(23(33)19(8)29)24(36-2)17-15(22(14)32)18(28)9-4-7(26)5-10(27)12(9)21(17)31/h3-5,19,23,26-27,29-30,32-33H,1-2H3,(H,34,35)/t19-,23-/m0/s1	11-O-Demethyl-7-methoxypradinone II		chebi:25830		kegg	C06774;	;knapsack	C00016801;	;formula	C25H18O11
chebi:75229				sodium bromate		InChI=1S/BrHO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1	150.89200	sodium bromate	Bromate de sodium	BrNaO3	[Na+].[O-]Br(=O)=O	XUXNAKZDHHEHPC-UHFFFAOYSA-M	NaBrO3	Bromic acid, sodium salt				wikipedia	Sodium_bromate;	;cas	7789-38-0;	;pmid	23719632	18784759	11360431	2753829	16508229	7910086	12108640	22205849	8365061	2294739	16460859	12508969	23193691;	;formula	BrNaO3;	;reaxys	11343076
chebi:92738				[2-methyl-1-(2-phenylethyl)-3-imidazo[1,2-a]pyridin-4-iumyl]-diphenyl-sulfanylidenephosphorane		453.560	CC1=C([N+]2=CC=CC=C2N1CCC3=CC=CC=C3)P(=S)(C4=CC=CC=C4)C5=CC=CC=C5	C28H26N2PS	InChI=1S/C28H26N2PS/c1-23-28(31(32,25-15-7-3-8-16-25)26-17-9-4-10-18-26)30-21-12-11-19-27(30)29(23)22-20-24-13-5-2-6-14-24/h2-19,21H,20,22H2,1H3/q+1	LLAPOGNBVGIRHM-UHFFFAOYSA-N				lincs	LSM-2931;	;formula	C28H26N2PS
chebi:121478				3-hydroxy-1-adamantanecarboxylic acid [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] ester		C1C2CC3(CC1CC(C3)(C2)C(=O)OCC(=O)NC4=CC=CC=C4OC(F)F)O	395.398	InChI=1S/C20H23F2NO5/c21-18(22)28-15-4-2-1-3-14(15)23-16(24)10-27-17(25)19-6-12-5-13(7-19)9-20(26,8-12)11-19/h1-4,12-13,18,26H,5-11H2,(H,23,24)	C20H23F2NO5	VTARJFYRXDMCGG-UHFFFAOYSA-N		chebi:13248		lincs	LSM-32921;	;formula	C20H23F2NO5
chebi:96475				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		509.621	QLGFDRXFQQZFKX-UEXGIBASSA-N	InChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)10-7-11-28-19(12-24-25-28)16-34-21(17)14-26(3)35(31,32)22-9-6-5-8-20(22)33-4/h5-6,8-9,12,17-18,21,29H,7,10-11,13-16H2,1-4H3/t17-,18+,21-/m0/s1	C23H35N5O6S	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)[C@H](C)CO		chebi:24995		lincs	LSM-7854;	;formula	C23H35N5O6S
chebi:107076				2-[[[4-[(2,6-dimethyl-4-morpholinyl)sulfonyl]phenyl]-oxomethyl]amino]-3-thiophenecarboxamide		C18H21N3O5S2	InChI=1S/C18H21N3O5S2/c1-11-9-21(10-12(2)26-11)28(24,25)14-5-3-13(4-6-14)17(23)20-18-15(16(19)22)7-8-27-18/h3-8,11-12H,9-10H2,1-2H3,(H2,19,22)(H,20,23)	423.509	HNMULCWIQZVHCA-UHFFFAOYSA-N	CC1CN(CC(O1)C)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=C(C=CS3)C(=O)N		chebi:35358		lincs	LSM-18430;	;formula	C18H21N3O5S2
chebi:29593				gibberellin A34		(1R,2R,5R,8R,9S,10R,11S,12R,13S)-12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid	IGZIQAJJXGRAJF-TXZPEUJSSA-N	Gibberellin A34	[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)[C@@H](O)C[C@@]31OC2=O	GA34	InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1	2beta,3beta-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid	348.39030	C19H24O6		chebi:20858	chebi:25000	chebi:38305		cas	32630-92-5;	;kegg	C11868;	;formula	C19H24O6;	;lipid_maps_instance	LMPR0104170025;	;beilstein	1440355	1440354;	;metacyc	CPD-6224;	;knapsack	C00000034
chebi:87586				7-octen-2-ol		128.21200	CC(O)CCCCC=C	HSHUHVOEMVTVRS-UHFFFAOYSA-N	InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3,8-9H,1,4-7H2,2H3	C8H16O	oct-7-en-2-ol		chebi:35681		cas	39546-75-3;	;hmdb	HMDB37181;	;reaxys	2070715;	;formula	C8H16O
chebi:89382				PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		PG(18:1/22:6)	Phosphatidylglycerol(18:1n7/22:6n3)	PG(18:1n7/22:6n3)	PG(40:7)	Phosphatidylglycerol(18:1/22:6)	C46H77O10P	GPG(18:1/22:6)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,26,28,32,34,43-44,47-48H,3-4,6,8-10,12,15,18,20,23-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,16-14-,19-17-,22-21-,28-26-,34-32-/t43-,44+/m0/s1	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid	GPG(18:1w7/22:6w3)	Phosphatidylglycerol(40:7)	GPG(18:1n7/22:6n3)	Phosphatidylglycerol(18:1w7/22:6w3)	TZGMUGQUTJEGJC-SMHLWGDZSA-N	PG(18:1w7/22:6w3)	1-Vaccenoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol	GPG(40:7)	1-(11Z-Octadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	821.073		chebi:17517		hmdb	HMDB10629;	;pmid	20671299;	;formula	C46H77O10P
chebi:86771				lignin cw compound-2081		InChI=1S/C32H32O12/c1-19(33)42-23-13-10-21(11-14-23)12-15-29(35)41-18-28(44-31-24(37-3)8-7-9-25(31)38-4)30(36)22-16-26(39-5)32(43-20(2)34)27(17-22)40-6/h7-17,28H,18H2,1-6H3/b15-12+	C32H32O12	CC(=O)OC1=CC=C(C=C1)/C=C/C(=O)OCC(C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)=O)OC3=C(C=CC=C3OC)OC	608.1893764639999	LHNPNPDHJWJRAH-NTCAYCPXSA-N		chebi:76224		formula	C32H32O12
chebi:113812				1-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-cyclohexylurea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	WHPNVWBFVYVCKA-CGQTXMLISA-N	InChI=1S/C31H42N4O6/c1-20-15-35(21(2)18-36)30(37)25-14-24(33-31(38)32-23-7-5-4-6-8-23)10-12-26(25)41-29(20)17-34(3)16-22-9-11-27-28(13-22)40-19-39-27/h9-14,20-21,23,29,36H,4-8,15-19H2,1-3H3,(H2,32,33,38)/t20-,21+,29+/m1/s1	C31H42N4O6	566.690				lincs	LSM-25244;	;formula	C31H42N4O6
chebi:106561				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C19H29N3O4/c1-12-9-20-13(2)11-26-17-8-15(21-14(3)23)6-7-16(17)19(24)22(4)10-18(12)25-5/h6-8,12-13,18,20H,9-11H2,1-5H3,(H,21,23)/t12-,13+,18+/m1/s1	C19H29N3O4	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C	PEWYMSZXRIJNLE-VBHSOAQHSA-N	363.452		chebi:24995		lincs	LSM-17919;	;formula	C19H29N3O4
chebi:89531				5-Androstenetriol		C19H30O3	GUGSXATYPSGVAY-DHKQUUGRSA-N	306.440	(1S,2R,5S,10R,11S,13R,14R,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,13,14-triol	[C@@H]1(CC[C@@]2([C@]3(CC[C@@]4([C@H]([C@@H](C[C@]4([C@@]3(CC=C2C1)[H])[H])O)O)C)[H])C)O	InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-17,20-22H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,17-,18-,19-/m0/s1				cas	4150-30-5;	;hmdb	HMDB00550;	;pmid	11085621	15671100	2141212;	;formula	C19H30O3
chebi:121397				2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxo-3-pyrrolo[3,4-d]pyridazinyl]-N-(2,3,5,6-tetrafluorophenyl)acetamide		CC1=C2C=NN(C(=O)C2=C(N1CC3=CC=CC=C3F)C)CC(=O)NC4=C(C(=CC(=C4F)F)F)F	BESGEGPRGYRHQP-UHFFFAOYSA-N	476.400	C23H17F5N4O2	InChI=1S/C23H17F5N4O2/c1-11-14-8-29-32(10-18(33)30-22-20(27)16(25)7-17(26)21(22)28)23(34)19(14)12(2)31(11)9-13-5-3-4-6-15(13)24/h3-8H,9-10H2,1-2H3,(H,30,33)		chebi:13248		lincs	LSM-32840;	;formula	C23H17F5N4O2
chebi:66173				sarasinoside J		1307.47050	InChI=1S/C62H102N2O27/c1-25(18-28(70)19-59(4,5)81)30-11-12-31-29-10-13-38-60(6,7)39(15-17-62(38,9)32(29)14-16-61(30,31)8)89-58-52(46(75)37(24-83-58)88-54-40(63-26(2)68)47(76)42(71)33(20-65)84-54)90-55-41(64-27(3)69)48(77)45(74)36(87-55)23-82-57-53(50(79)44(73)35(22-67)86-57)91-56-51(80)49(78)43(72)34(21-66)85-56/h25,30-31,33-58,65-67,71-81H,10-24H2,1-9H3,(H,63,68)(H,64,69)/t25-,30-,31+,33-,34-,35-,36-,37-,38+,39+,40-,41-,42+,43-,44-,45-,46+,47-,48-,49+,50+,51-,52-,53-,54+,55+,56+,57-,58+,61-,62-/m1/s1	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@]([H])(O[C@@H]2[C@@H](O)[C@@H](CO[C@@]2([H])O[C@H]2CC[C@]3(C)C4=C(CC[C@@]3([H])C2(C)C)[C@]2([H])CC[C@]([H])([C@H](C)CC(=O)CC(C)(C)O)[C@@]2(C)CC4)O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O	C62H102N2O27	(3beta,5alpha)-25-hydroxy-4,4-dimethyl-23-oxocholest-8-en-3-yl 2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)]-beta-D-xylopyranoside	IFLLFJMUKCVLRY-KMTMZHINSA-N	3beta-O-[beta-D-glucopyranosyl(1->2)-beta-D-glucopyranosyl( 1->6)-beta-D-N-acetyl-2-amino-glucopyranosyl(1->2)- beta-D-xylopyranosyl(4->1)-beta-D-N-acetyl-2-aminogalactopyranosyl]- 25-hydroxy-30-norlanosta-8(9)-en-23-one				pmid	16124767;	;formula	C62H102N2O27;	;reaxys	15775202
chebi:1018				2-Aminoethylarsonate		C2H8AsNO3	NCC[As](O)(O)=O	InChI=1S/C2H8AsNO3/c4-2-1-3(5,6)7/h1-2,4H2,(H2,5,6,7)	169.012	2-Aminoethylarsonate	BWJNQNUSFBJWOA-UHFFFAOYSA-N				kegg	C07279;	;formula	C2H8AsNO3
chebi:104746				(3R,9R,10R)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C	C25H43N3O4	InChI=1S/C25H43N3O4/c1-18-15-28(19(2)17-29)25(30)22-14-21(27(6)7)11-12-23(22)32-20(3)10-8-9-13-31-24(18)16-26(4)5/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19+,20-,24+/m1/s1	PQNWFIFCFFWMJI-ZSTWQFLISA-N	449.628		chebi:24995		lincs	LSM-16109;	;formula	C25H43N3O4
chebi:27498		chebi:23546	chebi:10515		dTDP-4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose		JOZTVKXGCLUNKC-DHBRWODKSA-N	C[C@@H]1O[C@@H](C[C@@](C)(O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	544.34094	C17H26N2O14P2	dTDP-4-oxo-3-methyl-2,6-dideoxy-beta-L-glucose	thymidine 5'-[3-(2,6-dideoxy-3-C-methyl-beta-L-erythro-hexopyranosyl-4-ulose) dihydrogen diphosphate]	InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/t9-,10-,11+,12+,13+,17+/m0/s1				beilstein	8741239;	;kegg	C11915	C06623;	;reaxys	8741239;	;formula	C17H26N2O14P2
chebi:27419		chebi:20812	chebi:2325		dehydrodeoxycoformycin		C11H14N4O4	3-(2-deoxy-beta-D-erythro-pentofuranosyl)-6,7-dihydroimidazo[4,5-d][1,3]diazepin-8(3H)-one	InChI=1S/C11H14N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-6,8-9,16-17H,1-3H2,(H,12,13)/t6-,8+,9+/m0/s1	266.25330	8-Oxodeoxycoformycin	PNAAOYLIDNSLKV-NBEYISGCSA-N	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2C(=O)CNC=Nc12				kegg	C02957;	;reaxys	1147800;	;formula	C11H14N4O4
chebi:28875		chebi:26897	chebi:278516	chebi:44232	chebi:7056	chebi:73168		tetradecanoic acid		14:00	MYRISTIC ACID	228.37090	1-tetradecanecarboxylic acid	TUNFSRHWOTWDNC-UHFFFAOYSA-N	C14H28O2	n-Tetradecan-1-oic acid	tetradecoic acid	Tetradecanoic acid	acide tetradecanoique	CCCCCCCCCCCCCC(O)=O	Myristic acid	14	CH3-[CH2]12-COOH	InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)	14:0	Myristinsaeure	C14	n-Tetradecoic acid	myristic acid	n-tetradecanoic acid		chebi:15904	chebi:39418		wikipedia	Myristic_acid;	;pdbechem	MYR;	;kegg	C06424;	;formula	C14H28O2;	;lipid_maps_instance	LMFA01010014;	;beilstein	508624;	;metacyc	CPD-7836;	;knapsack	C00001228;	;reaxys	508624;	;cas	544-63-8;	;hmdb	HMDB00806;	;gmelin	242115;	;drugbank	DB08231;	;pmid	19955401	16509590	21955528	13129458	19761868	19902021	22030224	15149689	19154695	19786012	20634506	16554156	27206979	20920594	6802973
chebi:29012		chebi:23440	chebi:3984		cyasterone		Cyasterone	InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1	[H][C@@]1(C[C@@H](O)[C@](C)(O)[C@@]2([H])CC[C@@]3(O)C4=CC(=O)[C@]5([H])C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@]4([H])CC[C@]23C)[C@@H](C)OC(=O)[C@H]1C	520.65486	(22R,24S,25S,28R)-2beta,3beta,14,20,22-pentahydroxy-26,28-epoxy-5beta-stigmast-7-ene-6,26-dione	C29H44O8	Cyasteron	NEFYSBQJYCICOG-YSEUJXISSA-N		chebi:36883	chebi:26766	chebi:36836		cas	17086-76-9;	;kegg	C08816;	;knapsack	C00003649;	;formula	C29H44O8
chebi:107582				7-[[2-[5-cyclopropyl-3-(difluoromethyl)-1-pyrazolyl]-1-oxoethyl]amino]-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C(=CC(=N4)C(F)F)C5CC5)SC2)C(=O)O	InChI=1S/C19H20F2N8O4S2/c1-27-19(23-25-26-27)35-7-9-6-34-17-13(16(31)29(17)14(9)18(32)33)22-12(30)5-28-11(8-2-3-8)4-10(24-28)15(20)21/h4,8,13,15,17H,2-3,5-7H2,1H3,(H,22,30)(H,32,33)	C19H20F2N8O4S2	526.543	NGEHZQYUQUZTQF-UHFFFAOYSA-N		chebi:23066		lincs	LSM-18938;	;formula	C19H20F2N8O4S2
chebi:98232				LSM-9611		C37H46N4O4	UJZHWGMAKJZUOC-PKEWHSBVSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H](CC4=CC=CC=C4)N(C)C)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C37H46N4O4/c1-25-21-41(26(2)23-42)37(44)35-34(30-18-12-13-19-31(30)40(35)6)29-17-11-10-16-28(29)24-45-33(25)22-39(5)36(43)32(38(3)4)20-27-14-8-7-9-15-27/h7-19,25-26,32-33,42H,20-24H2,1-6H3/t25-,26-,32+,33+/m0/s1	610.787				lincs	LSM-9611;	;formula	C37H46N4O4
chebi:63118				alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-6-deoxy-D-GlcNAc		InChI=1S/C20H35NO15/c1-5-16(12(27)9(18(31)32-5)21-6(2)24)35-20-15(30)17(11(26)8(4-23)34-20)36-19-14(29)13(28)10(25)7(3-22)33-19/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18?,19-,20+/m1/s1	PMXUHEKEZRFSJU-LAAUGDPGSA-N	Galalpha1-3Galbeta1-4[6-deoxy]GlcNAc	C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O	529.48960	C20H35NO15	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-6-deoxy-N-acetyl-D-glucosamine	alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2,6-dideoxy-D-glucopyranose	alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-6-deoxy-D-GlcNAc				pmid	9753344;	;formula	C20H35NO15
chebi:102064				N-[(5S,6R,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide		525.613	QTFKJTMJQVNOKY-LJKQEARRSA-N	InChI=1S/C29H36FN3O5/c1-18-15-33(27(34)13-20-5-6-20)19(2)17-38-25-14-23(31-28(35)21-7-9-22(30)10-8-21)11-12-24(25)29(36)32(3)16-26(18)37-4/h7-12,14,18-20,26H,5-6,13,15-17H2,1-4H3,(H,31,35)/t18-,19-,26-/m1/s1	C29H36FN3O5	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4		chebi:24995		lincs	LSM-13424;	;formula	C29H36FN3O5
chebi:121883				5,6,7-trimethoxy-1-methyl-2-indolecarboxylic acid		C13H15NO5	RJCPLLGBXJTSSD-UHFFFAOYSA-N	InChI=1S/C13H15NO5/c1-14-8(13(15)16)5-7-6-9(17-2)11(18-3)12(19-4)10(7)14/h5-6H,1-4H3,(H,15,16)	CN1C(=CC2=CC(=C(C(=C21)OC)OC)OC)C(=O)O	265.262		chebi:46867		lincs	LSM-33326;	;formula	C13H15NO5
chebi:112298				3-[(2,4-dichlorophenyl)methylthio]-1,2,4-thiadiazol-5-amine		InChI=1S/C9H7Cl2N3S2/c10-6-2-1-5(7(11)3-6)4-15-9-13-8(12)16-14-9/h1-3H,4H2,(H2,12,13,14)	C1=CC(=C(C=C1Cl)Cl)CSC2=NSC(=N2)N	DZDOIHXEUPFBLX-UHFFFAOYSA-N	C9H7Cl2N3S2	292.210		chebi:23697		lincs	LSM-23710;	;formula	C9H7Cl2N3S2
chebi:99220				N-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		BBRWISDMGXAAHU-MHPIHPPYSA-N	C27H35N3O5	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	InChI=1S/C27H35N3O5/c1-18-15-30(20(3)31)19(2)17-35-24-12-11-22(28-26(32)13-21-9-7-6-8-10-21)14-23(24)27(33)29(4)16-25(18)34-5/h6-12,14,18-19,25H,13,15-17H2,1-5H3,(H,28,32)/t18-,19-,25-/m0/s1	481.585		chebi:24995		lincs	LSM-10599;	;formula	C27H35N3O5
chebi:35583				indolizine		C8H7N	117.14792	Indolizin	pyrrolo[1,2-a]pyridine	InChI=1S/C8H7N/c1-2-6-9-7-3-5-8(9)4-1/h1-7H	pyrrocoline	indolizine	HOBCFUWDNJPFHB-UHFFFAOYSA-N	c1ccn2cccc2c1				beilstein	107591;	;cas	274-40-8;	;formula	C8H7N
chebi:91830				LSM-1746		InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)	CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O	C32H40BrN5O5	654.595	OZVBMTJYIDMWIL-UHFFFAOYSA-N				lincs	LSM-1746;	;formula	C32H40BrN5O5
chebi:28388		chebi:19451	chebi:999		2-amino-3-phosphonopropanoic acid		2-amino-3-phosphonopropanoic acid	NC(CP(O)(O)=O)C(O)=O	2-amino-3-phosphono-propionic acid	LBTABPSJONFLPO-UHFFFAOYSA-N	phosphonoalanine	C3H8NO5P	Phosphonoalanine	2-amino-3-phosphonopropanoate	InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)	169.07310	2-azanyl-3-phosphono-propanoic acid	2-amino-3-phosphono-propanoic acid	2-Amino-3-phosphonopropanoate		chebi:83925		kegg	C05672;	;formula	C3H8NO5P
chebi:72594				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc		NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta	InChI=1S/C51H85N3O37/c1-12-26(65)31(70)33(72)46(79-12)85-38-22(11-59)84-45(89-42-29(68)19(8-56)82-48(35(42)74)86-37-21(10-58)81-44(76)24(53-15(4)61)40(37)87-47-34(73)32(71)27(66)13(2)80-47)25(54-16(5)62)41(38)88-49-36(75)43(30(69)20(9-57)83-49)91-51(50(77)78)6-17(63)23(52-14(3)60)39(90-51)28(67)18(64)7-55/h12-13,17-49,55-59,63-76H,6-11H2,1-5H3,(H,52,60)(H,53,61)(H,54,62)(H,77,78)/t12-,13-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45-,46-,47-,48-,49-,51-/m0/s1	JFYUPVMIZXWKDU-VXRIXNKVSA-N	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	1332.21850	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine	Neu5Aca2-3Galb1-3(Fuca1-4)GlcNAcb1-3Galb1-4(Fuca1-3)GlcNAcb	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	C51H85N3O37				pmid	19443021	25568069;	;formula	C51H85N3O37
chebi:88495				DG(16:1(9Z)/20:3(5Z,8Z,11Z)/0:0)		Diacylglycerol(36:4)	DAG(16:1/20:3)	DAG(36:4)	Diglyceride	DG(16:1w7/20:3w9)	Diacylglycerol	DAG(16:1n7/20:3n9)	DG(36:4)	C39H68O5	Diacylglycerol(16:1/20:3)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])O	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h14,16-18,20,22,26,28,37,40H,3-13,15,19,21,23-25,27,29-36H2,1-2H3/b16-14-,18-17-,22-20-,28-26-/t37-/m0/s1	(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate	Diacylglycerol(16:1n7/20:3n9)	DAG(16:1w7/20:3w9)	Diacylglycerol(16:1w7/20:3w9)	DG(16:1n7/20:3n9)	DG(16:1/20:3)	616.956	1-Palmitoleoyl-2-meadoyl-sn-glycerol	CBNSYBOKMMVHOI-DYBBEDMHSA-N		chebi:18035		hmdb	HMDB07139;	;pmid	20671299;	;formula	C39H68O5
chebi:77006				17beta-estradiol 3-benzoate		estra-1,3,5(10)-triene-3,17beta-diol 3-benzoate	Mesalin	beta-estradiol 3-benzoate	17beta-estradiol monobenzoate	Ovahormon	376.48800	Benovocylin	(17beta)-17-hydroxyestra-1(10),2,4-trien-3-yl benzoate	InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1	oestradiol 3-benzoate	benzoato de estradiol	Benzo-Gynoestryl	Estrogin	benzoate d'estradiol	Agofollin Depot	Folone	Benztrone	UYIFTLBWAOGQBI-BZDYCCQFSA-N	estradiol monobenzoate	Primogyn B	Ovasterol-B	estradioli benzoas	Progynon benzoate	C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)c5ccccc5)ccc34)[C@@H]1CC[C@@H]2O	Progynon B	estradiol benzoate	oestradiol monobenzoate	17-beta-Estradiol 3-benzoate	C25H28O3	oestradiol benzoate		chebi:36054		wikipedia	Estradiol_benzoate;	;lincs	LSM-26352;	;kegg	D01953	C13444;	;formula	C25H28O3;	;cas	50-50-0;	;drugbank	DB00783;	;pmid	18356042	19090709;	;reaxys	3107526
chebi:85213				16-hydroxyhexadecanoyl-CoA		C37H66N7O18P3S	InChI=1S/C37H66N7O18P3S/c1-37(2,32(49)35(50)40-18-17-27(46)39-19-21-66-28(47)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20-45)23-59-65(56,57)62-64(54,55)58-22-26-31(61-63(51,52)53)30(48)36(60-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,45,48-49H,3-23H2,1-2H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32+,36-/m1/s1	ROZGNNDROQHXPF-BBECNAHFSA-N	1021.94200	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCO	16-hydroxypalmitoyl-coenzyme A	16-hydroxypalmitoyl-CoA	16-hydroxyhexadecanoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(16-hydroxyhexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:33184	chebi:85348	chebi:85212		reaxys	11195626;	;formula	C37H66N7O18P3S;	;pmid	21193570
chebi:105082				N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide		COC1=CC=C(C=C1)NC(=S)N2CCC3=CC=CC=C3C2	C17H18N2OS	InChI=1S/C17H18N2OS/c1-20-16-8-6-15(7-9-16)18-17(21)19-11-10-13-4-2-3-5-14(13)12-19/h2-9H,10-12H2,1H3,(H,18,21)	298.404	FRINAVHAQPHEQI-UHFFFAOYSA-N				lincs	LSM-16445;	;formula	C17H18N2OS
chebi:97588				LSM-8967		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=C(ON=C4C)C)[C@@H](C)CO	C28H35N3O6S	UYIXVJNNAXNMSD-LZJCXSABSA-N	InChI=1S/C28H35N3O6S/c1-18-14-31(19(2)16-32)28(33)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-36-26(18)15-30(5)38(34,35)27-20(3)29-37-21(27)4/h6-13,18-19,26,32H,14-17H2,1-5H3/t18-,19-,26+/m0/s1	541.661				lincs	LSM-8967;	;formula	C28H35N3O6S
chebi:111124				N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3	QUSLWNNTNFDPAB-UITIVDIESA-N	545.755	C31H51N3O5	InChI=1S/C31H51N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h15-16,18,22-25,29,35H,7-14,17,19-21H2,1-6H3/t22-,23-,24-,29-/m0/s1		chebi:24995		lincs	LSM-22567;	;formula	C31H51N3O5
chebi:57516				deoxylimononate D-ring-lactone(2-)		BQKCYOXFBVKBDA-DYNITIQCSA-L	C26H32O9	2,2'-[(2S,3R,4R)-3-[(1R,6S,8aR)-1-(3-furyl)-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-2-benzopyran-6-yl]-3-(hydroxymethyl)-5,5-dimethyltetrahydrofuran-2,4-diyl]diacetate	deoxylimononate D-ring-lactone dianion	InChI=1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/p-2/t16-,18-,19-,23-,25+,26+/m0/s1	[H][C@@]1(CC([O-])=O)OC(C)(C)[C@]([H])(CC([O-])=O)[C@@]1(CO)[C@@]1([H])CC[C@@]2(C)[C@@H](OC(=O)CC2=C1C)c1ccoc1	488.52690		chebi:28965		formula	C26H32O9
chebi:30086				carbon suboxide		C3O2	O=C=C=C=O	InChI=1S/C3O2/c4-2-1-3-5	propa-1,2-diene-1,3-dione	68.03090	Carbon suboxide	GNEVIACKFGQMHB-UHFFFAOYSA-N				cas	504-64-3;	;formula	C3O2
chebi:118181				N-[2-[(2S,5R,6S)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide		C20H27N3O6	InChI=1S/C20H27N3O6/c24-10-18-15(5-4-14(29-18)7-8-21-19(25)12-1-2-12)23-20(26)22-13-3-6-16-17(9-13)28-11-27-16/h3,6,9,12,14-15,18,24H,1-2,4-5,7-8,10-11H2,(H,21,25)(H2,22,23,26)/t14-,15+,18+/m0/s1	PYWNIQJEFPCHIF-HDMKZQKVSA-N	405.446	C1C[C@H]([C@H](O[C@@H]1CCNC(=O)C2CC2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4				lincs	LSM-29630;	;formula	C20H27N3O6
chebi:104139				N-[1-(3-ethyl-2-benzo[f][1,3]benzoxazol-3-iumyl)but-1-en-2-yl]aniline		CCC(=CC1=[N+](C2=CC3=CC=CC=C3C=C2O1)CC)NC4=CC=CC=C4	InChI=1S/C23H22N2O/c1-3-19(24-20-12-6-5-7-13-20)16-23-25(4-2)21-14-17-10-8-9-11-18(17)15-22(21)26-23/h5-16H,3-4H2,1-2H3/p+1	C23H23N2O	PXIJCSZNPGOKCC-UHFFFAOYSA-O	343.442				lincs	LSM-15498;	;formula	C23H23N2O
chebi:110377				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(propylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C22H30N2O5	402.485	CCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4	InChI=1S/C22H30N2O5/c1-2-7-23-20(26)11-15-10-17-16-9-14(24-21(27)8-13-3-4-13)5-6-18(16)29-22(17)19(12-25)28-15/h5-6,9,13,15,17,19,22,25H,2-4,7-8,10-12H2,1H3,(H,23,26)(H,24,27)/t15-,17+,19+,22-/m0/s1	ZXIOEXCQTCPDNZ-YZYYZOEUSA-N				lincs	LSM-21826;	;formula	C22H30N2O5
chebi:128864				(1R,2aR,8bR)-1-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		395.496	InChI=1S/C23H29N3O3/c1-3-11-24-23(28)26-14-20-22(18-9-4-5-10-19(18)26)21(15-27)25(20)13-16-7-6-8-17(12-16)29-2/h4-10,12,20-22,27H,3,11,13-15H2,1-2H3,(H,24,28)/t20-,21-,22+/m0/s1	DVBSRULSALQOGV-FDFHNCONSA-N	CCCNC(=O)N1C[C@H]2[C@H]([C@@H](N2CC3=CC(=CC=C3)OC)CO)C4=CC=CC=C41	C23H29N3O3				lincs	LSM-40416;	;formula	C23H29N3O3
chebi:127913				[(1R,2aS,8bS)-2-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		IJAJYIACEINGRL-SGNDLWITSA-N	472.961	InChI=1S/C24H22ClFN2O3S/c25-20-7-3-1-5-16(20)13-27-22-14-28(32(30,31)18-11-9-17(26)10-12-18)21-8-4-2-6-19(21)24(22)23(27)15-29/h1-12,22-24,29H,13-15H2/t22-,23+,24+/m1/s1	C1[C@@H]2[C@@H]([C@@H](N2CC3=CC=CC=C3Cl)CO)C4=CC=CC=C4N1S(=O)(=O)C5=CC=C(C=C5)F	C24H22ClFN2O3S				lincs	LSM-39469;	;formula	C24H22ClFN2O3S
chebi:69507				rubianol-e 3-O-(6'-O-acetyl)-beta-D-glucopyranoside		778.96560	C42H66O13	CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](C[C@]4(C)C3=CC[C@]21C)OC(C)=O	2alpha,28-diacetoxy-3beta,7beta,19alpha-trihydroxyarbor-9(11)-en-3-O-(6'-O-acetyl)-beta-D-glucopyranoside	MIOBGTKJTCKTTC-XADNGMGVSA-N	InChI=1S/C42H66O13/c1-20(2)25-15-27(47)35-41(10)12-11-24-31(40(41,9)13-14-42(25,35)19-52-22(4)44)26(46)16-30-38(6,7)36(28(53-23(5)45)17-39(24,30)8)55-37-34(50)33(49)32(48)29(54-37)18-51-21(3)43/h11,20,25-37,46-50H,12-19H2,1-10H3/t25-,26-,27+,28+,29+,30-,31-,32+,33-,34+,35+,36-,37-,39+,40-,41+,42+/m0/s1	[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-9-[(6-O-acetyl-beta-D-glucopyranosyl)oxy]-10-(acetyloxy)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-1,2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-3aH-cyclopenta[a]chrysen-3a-yl]methyl acetate		chebi:47622	chebi:22798		reaxys	22020823;	;formula	C42H66O13;	;pmid	21973054
chebi:125982				1-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		InChI=1S/C33H56N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h15-16,18,23-27,31,38H,7-14,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25-,26+,31+/m1/s1	LVWPDIFFHCBIRV-PCEYSVKOSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3	C33H56N4O5	588.823		chebi:24995		lincs	LSM-37549;	;formula	C33H56N4O5
chebi:72350				phosphatidylethanolamine 26:1		PE 26:1	605.7838	C31H60NO8P	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PE(26:1)	phosphatidylethanolamine(26:1)		chebi:64612		formula	C31H60NO8P
chebi:109445				N-[3-(1-azepanyl)propyl]-5-oxo-1-(2-phenylethyl)-3-pyrrolidinecarboxamide		371.517	C1CCCN(CC1)CCCNC(=O)C2CC(=O)N(C2)CCC3=CC=CC=C3	KJILWBZUTQOJFA-UHFFFAOYSA-N	InChI=1S/C22H33N3O2/c26-21-17-20(18-25(21)16-11-19-9-4-3-5-10-19)22(27)23-12-8-15-24-13-6-1-2-7-14-24/h3-5,9-10,20H,1-2,6-8,11-18H2,(H,23,27)	C22H33N3O2		chebi:46770		lincs	LSM-20843;	;formula	C22H33N3O2
chebi:126257				3-cyclohexyl-1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-(propan-2-ylamino)methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		531.688	RCXZWUYRMIXVKB-FHAGJXEFSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	C28H45N5O5	InChI=1S/C28H45N5O5/c1-18(2)29-27(36)30-23-11-12-24-21(13-23)14-26(35)33(20(4)17-34)15-19(3)25(38-24)16-32(5)28(37)31-22-9-7-6-8-10-22/h11-13,18-20,22,25,34H,6-10,14-17H2,1-5H3,(H,31,37)(H2,29,30,36)/t19-,20-,25+/m1/s1		chebi:35618		lincs	LSM-37823;	;formula	C28H45N5O5
chebi:122977				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		InChI=1S/C32H34N2O5/c35-19-29-31-27(26-15-24(13-14-28(26)39-31)34-32(37)23-7-4-8-23)16-25(38-29)17-30(36)33-18-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-3,5-6,9-15,23,25,27,29,31,35H,4,7-8,16-19H2,(H,33,36)(H,34,37)/t25-,27-,29+,31+/m1/s1	526.624	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6	C32H34N2O5	DTKVBNZNKFXGOR-FKUMXQRRSA-N				lincs	LSM-34420;	;formula	C32H34N2O5
chebi:118077				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C24H28N2O6S/c1-31-19-7-4-8-21(13-19)33(29,30)26-22-10-9-20(32-23(22)15-27)14-24(28)25-18-11-16-5-2-3-6-17(16)12-18/h2-10,13,18,20,22-23,26-27H,11-12,14-15H2,1H3,(H,25,28)/t20-,22+,23-/m1/s1	UBQLRBWDFCIPMC-AKIFATBCSA-N	472.556	COC1=CC(=CC=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3CC4=CC=CC=C4C3	C24H28N2O6S		chebi:35358		lincs	LSM-29526;	;formula	C24H28N2O6S
chebi:101562				N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide		InChI=1S/C34H36F2N4O5/c1-39-29-11-9-25(17-32(41)37-24-13-14-40(19-24)18-21-5-3-2-4-6-21)45-31(29)20-44-30-12-8-23(16-26(30)34(39)43)38-33(42)22-7-10-27(35)28(36)15-22/h2-8,10,12,15-16,24-25,29,31H,9,11,13-14,17-20H2,1H3,(H,37,41)(H,38,42)/t24-,25-,29-,31-/m0/s1	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6	C34H36F2N4O5	UWMJOJNRDSZDAZ-GQUBXBKDSA-N	618.672				lincs	LSM-12925;	;formula	C34H36F2N4O5
chebi:51983				DY-750		C42H52N2O6S	[H]C(=C([H])C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C	712.93700	InChI=1S/C42H52N2O6S/c1-10-44-35-26-36-32(25-31(35)28(2)27-41(44,6)7)29(23-38(50-36)40(3,4)5)17-13-11-14-18-37-42(8,9)33-24-30(51(47,48)49)20-21-34(33)43(37)22-16-12-15-19-39(45)46/h11,13-14,17-18,20-21,23-27H,10,12,15-16,19,22H2,1-9H3,(H-,45,46,47,48,49)	2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate	GSUNDTMFNNPYFK-UHFFFAOYSA-N				formula	C42H52N2O6S
chebi:38563				3,3-dimethyl-1-(methylsulfanyl)butan-2-one		C7H14OS	MHHUUPYWCAKNBW-UHFFFAOYSA-N	CSCC(=O)C(C)(C)C	3,3-dimethyl-1-(methylsulfanyl)butan-2-one	3,3-Dimethyl-1-(methylthio)butan-2-one	146.25146	3,3-Dimethyl-1-methylthio-2-butanone	InChI=1S/C7H14OS/c1-7(2,3)6(8)5-9-4/h5H2,1-4H3	3,3-dimethyl-1-methylmercapto-2-butanone		chebi:22951	chebi:22327		beilstein	1747102;	;cas	39199-12-7;	;formula	C7H14OS
chebi:124010				1-[[(2S,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		473.566	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@@H](C)CO	C24H35N5O5	QVGBTYIXVZWDTQ-QEEYODRMSA-N	InChI=1S/C24H35N5O5/c1-14-11-29(15(2)13-30)23(31)18-9-8-10-19(27(5)6)22(18)33-20(14)12-28(7)24(32)25-21-16(3)26-34-17(21)4/h8-10,14-15,20,30H,11-13H2,1-7H3,(H,25,32)/t14-,15+,20-/m1/s1		chebi:23665		lincs	LSM-35452;	;formula	C24H35N5O5
chebi:6259				L-Lathyrine		C7H10N4O2	N[C@@H](Cc1ccnc(N)n1)C(O)=O	L-Lathyrine	182.180	Lathyrine	LIRGSTWGMWYHBN-YFKPBYRVSA-N	InChI=1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)/t5-/m0/s1		chebi:83822		cas	13089-99-1;	;kegg	C08290;	;knapsack	C00001376;	;formula	C7H10N4O2
chebi:19274				2'-deoxymugineic acid		C12H20N2O7	304.29648	CUZKLRTTYZOCSD-CIUDSAMLSA-N	(2S)-1-[(3S)-3-carboxy-3-{[(3S)-3-carboxy-3-hydroxypropyl]amino}propyl]azetidine-2-carboxylic acid	O[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O	InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1		chebi:27093		beilstein	5301912	5301911;	;cas	74235-24-8;	;kegg	C15485;	;formula	C12H20N2O7
chebi:80613				6-Thioguanosine monophosphate		379.28600	BPZXYEUJBFHASJ-UUOKFMHZSA-N	InChI=1S/C10H14N5O7PS/c11-10-13-7-4(8(24)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-23(18,19)20/h2-3,5-6,9,16-17H,1H2,(H2,18,19,20)(H3,11,13,14,24)/t3-,5-,6-,9-/m1/s1	Nc1nc(=S)c2ncn([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2[nH]1	C10H14N5O7PS				cas	15867-02-4;	;kegg	C16619;	;formula	C10H14N5O7PS
chebi:28428		chebi:3071	chebi:22757		beta-hexachlorocyclohexane		beta-benzene hexachloride	290.82804	beta-1,2,3,4,5,6-Hexachlorocyclohexane	beta-1,2,3,4,5,6-hexachlorocyclohexane	(1alpha,2beta,3alpha,4beta,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane	beta-Hexachlorocyclohexane	beta-BHC	beta-HCH	(1r,2t,3c,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane	C6H6Cl6	JLYXXMFPNIAWKQ-CDRYSYESSA-N	Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl	trans-1,2,3,4,5,6-hexachlorocyclohexane	InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6-	beta-Lindane	beta-lindane		chebi:24536		cas	319-85-7;	;kegg	C06988;	;formula	C6H6Cl6;	;um-bbd_compid	c0139;	;beilstein	1907338;	;pmid	23866943	24361731	24183346	19760616;	;reaxys	1907338
chebi:35331				rhodopin		CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCCC(C)(C)O	1,2-dihydro-1-hydroxy-psi,psi-carotene	1-hydroxylycopene	rhodopin	all-trans-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-ol	C40H58O	1,2-dihydro-psi,psi-caroten-1-ol	(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-ol	1-Hydroxylycopene	1,2-dihydro-1-hydroxylycopene	1-hydroxy-1,2-dihydrolycopene	554.88790	CNYVJTJLUKKCGM-RGGGOQHISA-N	InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+		chebi:26878		cas	105-92-0;	;metacyc	CPD-11447;	;kegg	C19795;	;wikipedia	Rhodopin;	;formula	C40H58O;	;lipid_maps_instance	LMPR01070114;	;beilstein	1730252	1730253;	;patent	CN101368191;	;pmid	21590288	15251462	901799	12745254	23416569	10880364	18339744	20495036;	;knapsack	C00022854;	;reaxys	1730252
chebi:126672				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C37H52F3N3O5	InChI=1S/C37H52F3N3O5/c1-25-21-43(26(2)24-44)36(46)32-20-31(41-35(45)29-11-6-5-7-12-29)17-18-33(32)48-27(3)10-8-9-19-47-34(25)23-42(4)22-28-13-15-30(16-14-28)37(38,39)40/h13-18,20,25-27,29,34,44H,5-12,19,21-24H2,1-4H3,(H,41,45)/t25-,26+,27-,34+/m1/s1	RGDWZLATWUCGFS-VUYBWUDLSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	675.822		chebi:24995		lincs	LSM-38235;	;formula	C37H52F3N3O5
chebi:83236				2-acylglycerophospho-(2'-acylglycerol)(1-)		C8H12O10PR2	2-acylglycerophospho-(2'-acylglycerol)	OCC(COP([O-])(=O)OCC(CO)OC([*])=O)OC([*])=O		chebi:83237		formula	C8H12O10PR2
chebi:24168				galactosylglycerol		galactosylglycerols		chebi:36307	chebi:24406		
chebi:30623		chebi:14702	chebi:25729	chebi:44820		oxalate(2-)		OXALATE ION	oxalate	MUBZPKHOEPUJKR-UHFFFAOYSA-L	ox	InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2	C2O4	ethanedioate	88.01900	ethanedioic acid, ion(2-)	[O-]C(=O)C([O-])=O		chebi:132952	chebi:28965		beilstein	1905970;	;pdbechem	OXL;	;kegg	C00209;	;formula	C2O4;	;gmelin	2207;	;um-bbd_compid	c0017;	;cas	338-70-5;	;reaxys	1905970
chebi:120230				2-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[[1-oxo-2-(2-pyridinyl)ethyl]amino]ethyl]-3-oxanyl]benzamide		CUFNDCCMTGJSBI-NSISKUIASA-N	415.459	InChI=1S/C22H26FN3O4/c23-18-7-2-1-6-17(18)22(29)26-19-9-8-16(30-20(19)14-27)10-12-25-21(28)13-15-5-3-4-11-24-15/h1-7,11,16,19-20,27H,8-10,12-14H2,(H,25,28)(H,26,29)/t16-,19-,20-/m1/s1	C1C[C@H]([C@H](O[C@H]1CCNC(=O)CC2=CC=CC=N2)CO)NC(=O)C3=CC=CC=C3F	C22H26FN3O4				lincs	LSM-31673;	;formula	C22H26FN3O4
chebi:32041				pratosartan		2-propyl-3-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-5,6,7,8-tetrahydrocycloheptaimidazol-4(3H)-one	KCTFTBCZZUBAKN-UHFFFAOYSA-N	CCCc1nc2CCCCC(=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1	KD 3-671	426.51378	InChI=1S/C25H26N6O/c1-2-7-23-26-21-10-5-6-11-22(32)24(21)31(23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-27-29-30-28-25/h3-4,8-9,12-15H,2,5-7,10-11,16H2,1H3,(H,27,28,29,30)	2-propyl-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4(3H)-one	pratosartan	C25H26N6O				cas	153804-05-8;	;beilstein	8171170;	;kegg	D01922;	;formula	C25H26N6O
chebi:17683		chebi:22107	chebi:13492	chebi:9815		UDP-L-iduronic acid		HDYANYHVCAPMJV-NATFVASJSA-N	C15H22N2O18P2	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OC2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11-,12-,14?/m1/s1	UDP-L-iduronic acid	580.28538	uridine 5'-[3-(L-idopyranuronosyl) dihydrogen diphosphate]		chebi:17297	chebi:24768		formula	C15H22N2O18P2
chebi:118897				N-[(2R,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-1-phenylmethanesulfonamide		C1C[C@@H]([C@@H](O[C@H]1CCN)CO)NS(=O)(=O)CC2=CC=CC=C2	InChI=1S/C15H24N2O4S/c16-9-8-13-6-7-14(15(10-18)21-13)17-22(19,20)11-12-4-2-1-3-5-12/h1-5,13-15,17-18H,6-11,16H2/t13-,14+,15+/m1/s1	MDKMCQYBVAECJP-ILXRZTDVSA-N	C15H24N2O4S	328.429				lincs	LSM-30346;	;formula	C15H24N2O4S
chebi:92174				3-chloro-6-(1-piperazinyl)-5H-benzo[b][1,4]benzodiazepine		InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19,21H,7-10H2	HESZUPIXRNZIOI-UHFFFAOYSA-N	312.797	C1CN(CCN1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl	C17H17ClN4				lincs	LSM-2206;	;formula	C17H17ClN4
chebi:97119				2-[(1R,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		InChI=1S/C19H26N2O6/c1-21(2)9-17(23)20-11-4-5-15-13(6-11)14-7-12(8-18(24)25-3)26-16(10-22)19(14)27-15/h4-6,12,14,16,19,22H,7-10H2,1-3H3,(H,20,23)/t12-,14+,16+,19-/m0/s1	C19H26N2O6	IMIOHDVFACJXOK-AXJQOJOCSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)OC	378.420		chebi:22475		lincs	LSM-8498;	;formula	C19H26N2O6
chebi:8391				Prenalterol		Prenalterol	C12H19NO3	225.285	InChI=1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/t11-/m0/s1	CC(C)NC[C@H](O)COc1ccc(O)cc1	ADUKCCWBEDSMEB-NSHDSACASA-N		chebi:35618		cas	57526-81-5;	;kegg	C07533;	;formula	C12H19NO3
chebi:111672				4-(dimethylamino)-N-[(2R,3S)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		InChI=1S/C29H40FN5O5/c1-19-16-35(20(2)18-36)28(38)24-15-23(31-27(37)7-6-14-33(3)4)12-13-25(24)40-26(19)17-34(5)29(39)32-22-10-8-21(30)9-11-22/h8-13,15,19-20,26,36H,6-7,14,16-18H2,1-5H3,(H,31,37)(H,32,39)/t19-,20+,26-/m0/s1	557.658	UQFLYQXQOZGCNB-UNVFRBQDSA-N	C29H40FN5O5	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)F)[C@H](C)CO				lincs	LSM-23086;	;formula	C29H40FN5O5
chebi:74612				Ins-1-P-Cer B/B' 34:0(1-)		IPC-B/B' 34:0(1-)	C40H79NO12P	O[C@H]([*])[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O	inositol-P-ceramide B/B' 34:0(1-)		chebi:74507		formula	C40H79NO12P
chebi:47936				alpha-D-glucosyl-(1->4)-beta-D-mannose		alpha-D-glucopyranosyl-(1->4)-beta-D-mannopyranose	C12H22O11	OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	4-O-alpha-D-glucopyranosyl-beta-D-mannopyranose	342.29648	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1	GUBGYTABKSRVRQ-KDNKLTIESA-N		chebi:47935		beilstein	90839;	;formula	C12H22O11
chebi:133105				(3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate(1-)		371.513	C1[C@@]2([C@@]([C@@]3([C@](C[C@H](O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS([O-])(=O)=O)C)[H])[H]	3alpha-hydroxy-5alpha-androstan-17beta-yl sulfate	5alpha-androstane-3alpha,17beta-diol 17-monosulfate	C19H31O5S	5alpha-androstan-3alpha,17beta-diol monosulfate	5alpha-androstan-3alpha,17beta-diol 17-monosulfate	KWYNDVHEQWYGIL-KHOSGYARSA-M	InChI=1S/C19H32O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h12-17,20H,3-11H2,1-2H3,(H,21,22,23)/p-1/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1		chebi:59696		formula	C19H31O5S
chebi:100066				LSM-11445		UHLPFNSCOMKACG-ADXHGGABSA-N	C1COCCN1C(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CC=CC=C5)[C@H]2N3CC6=CN=CC=C6)CO	C28H30N4O4	486.563	InChI=1S/C28H30N4O4/c33-18-22-24-17-32-23(9-8-21(27(32)34)20-6-2-1-3-7-20)26(31(24)16-19-5-4-10-29-15-19)25(22)28(35)30-11-13-36-14-12-30/h1-10,15,22,24-26,33H,11-14,16-18H2/t22-,24-,25+,26+/m0/s1				lincs	LSM-11445;	;formula	C28H30N4O4
chebi:112538				3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		477.558	RMZGJSLXUIRDMP-DOXZYTNZSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@@H](C)CO	C22H35N7O5	InChI=1S/C22H35N7O5/c1-14-10-28(15(2)12-30)20(31)7-6-8-29-18(9-23-26-29)13-33-19(14)11-27(5)22(32)24-21-16(3)25-34-17(21)4/h9,14-15,19,30H,6-8,10-13H2,1-5H3,(H,24,32)/t14-,15-,19-/m0/s1		chebi:24995		lincs	LSM-23948;	;formula	C22H35N7O5
chebi:59912				dihydroergocristine		InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1	9,10-dihydroergocristine	DHEC	C35H41N5O5	[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C	(10alphaH)-5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman	611.73050	DEQITUUQPICUMR-HJPBWRTMSA-N				cas	17479-19-5;	;beilstein	79043;	;lincs	LSM-4200;	;kegg	D07834;	;formula	C35H41N5O5
chebi:113163				2-[1-[[[(3-chloro-1-benzothiophen-2-yl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid methyl ester		425.912	COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=C(C3=CC=CC=C3S2)Cl	C17H16ClN3O4S2	InChI=1S/C17H16ClN3O4S2/c1-25-12(22)8-10-15(23)19-6-7-21(10)17(26)20-16(24)14-13(18)9-4-2-3-5-11(9)27-14/h2-5,10H,6-8H2,1H3,(H,19,23)(H,20,24,26)	ADOLTVMTEATKJU-UHFFFAOYSA-N				lincs	LSM-24574;	;formula	C17H16ClN3O4S2
chebi:125289				(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[1-azocanyl(oxo)methyl]-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione		C51H49N3O7	COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)NC(=O)[C@]34[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC=CC=C6OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N9CCCCCCC9	GVBLZGZNVFMXFB-KIBNOENRSA-N	InChI=1S/C51H49N3O7/c1-59-38-26-23-34(24-27-38)21-22-35-25-28-41-40(33-35)51(50(58)52-41)43(48(56)53-29-13-3-2-4-14-30-53)45-49(57)61-46(37-17-9-6-10-18-37)44(36-15-7-5-8-16-36)54(45)47(51)39-19-11-12-20-42(39)60-32-31-55/h5-12,15-20,23-28,33,43-47,55H,2-4,13-14,29-32H2,1H3,(H,52,58)/t43-,44-,45-,46+,47+,51-/m0/s1	815.953				lincs	LSM-36760;	;formula	C51H49N3O7
chebi:566835				2-fluorobenzenaminium				chebi:35267		
chebi:52803				BoBo-3(4+)		InChI=1S/C45H58N6S2/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3/q+4	FITLPWMOYIANJO-UHFFFAOYSA-N	C45H58N6S2	747.11200	2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzothiazol-3-ium)	[H]C(=C([H])c1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2sc3ccccc3[n+]2C)C=C1	1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]pyridinium}				formula	C45H58N6S2
chebi:92859				4-(1H-imidazol-5-ylmethyl)pyridine		C9H9N3	DFVSGZHJSIEEQQ-UHFFFAOYSA-N	C1=CN=CC=C1CC2=CN=CN2	159.188	InChI=1S/C9H9N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h1-4,6-7H,5H2,(H,11,12)				lincs	LSM-3087;	;formula	C9H9N3
chebi:120304				N-[2-[(2S,5R,6R)-5-[[cyclobutyl(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide		362.424	C18H26N4O4	C1CC(C1)C(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCNC(=O)C3=NC=CN=C3	DHOFHCIZNIPSHR-LZWOXQAQSA-N	InChI=1S/C18H26N4O4/c23-11-16-14(22-17(24)12-2-1-3-12)5-4-13(26-16)6-7-21-18(25)15-10-19-8-9-20-15/h8-10,12-14,16,23H,1-7,11H2,(H,21,25)(H,22,24)/t13-,14+,16-/m0/s1				lincs	LSM-31747;	;formula	C18H26N4O4
chebi:66447				scutebarbatine G		471.54270	CC1=CCC[C@H]2[C@@]1(C)[C@@H](O)[C@H](O)[C@]1(C)O[C@@]3(COC(=O)C3)C[C@H](OC(=O)c3cccnc3)[C@]21C	C26H33NO7	DKZZSXIGMYMOLZ-AYADQQEJSA-N	InChI=1S/C26H33NO7/c1-15-7-5-9-17-23(15,2)20(29)21(30)25(4)24(17,3)18(11-26(34-25)12-19(28)32-14-26)33-22(31)16-8-6-10-27-13-16/h6-8,10,13,17-18,20-21,29-30H,5,9,11-12,14H2,1-4H3/t17-,18-,20-,21-,23-,24-,25-,26-/m0/s1	rel-(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-5,6-dihydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-1,2,4',4a,5,5',6,6a,9,10,10a,10b-dodecahydrospiro[benzo[f]chromene-3,3'-furan]-1-yl pyridine-3-carboxylate				knapsack	C00031330;	;pmid	17666848;	;formula	C26H33NO7;	;reaxys	15744444
chebi:90537				ICPD-26		4-chloro-6-[5-(4-methoxyphenyl)-1,2,3-thiadiazol-4-yl]benzene-1,3-diol	334.779	C15H11ClN2O3S	InChI=1S/C15H11ClN2O3S/c1-21-9-4-2-8(3-5-9)15-14(17-18-22-15)10-6-11(16)13(20)7-12(10)19/h2-7,19-20H,1H3	C=1(C(=CC(C2=C(C3=CC=C(C=C3)OC)SN=N2)=C(C1)O)Cl)O	ICPD26	FHKZHOZHULTQJI-UHFFFAOYSA-N	ICPD 26		chebi:25235		pdbechem	YI0;	;reaxys	19357822;	;formula	C15H11ClN2O3S;	;pmid	22984537
chebi:82918				hexosyl-(1<->1')-N-acylsphinganine		N-acylhexosylsphinganine	C25H48NO8R	HexCer(d18:0)	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC([*])=O	N-acyl-monohexosyl-sphinganine	monohexosyl (d18:0)		chebi:23079		pmid	20671299;	;formula	C25H48NO8R
chebi:91554				LSM-1348		DGBXJRCEHHYSJC-HMTLIYDFSA-N	InChI=1S/C28H23NO6/c1-34-27(32)21(17-18-11-5-2-6-12-18)29-26(31)23(20-15-9-4-10-16-20)25-24(30)22(28(33)35-25)19-13-7-3-8-14-19/h2-16,21-22H,17H2,1H3,(H,29,31)/t21-,22?/m0/s1	469.486	C28H23NO6	COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C(=C2C(=O)C(C(=O)O2)C3=CC=CC=C3)C4=CC=CC=C4				lincs	LSM-1348;	;formula	C28H23NO6
chebi:41282				(5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol		GXESHMAMLJKROZ-IAPPQJPRSA-N	413.55128	C28H31NO2	(5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol	(5R,6S)-6-PHENYL-5-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]-5,6,7,8-TETRAHYDRONAPHTHALEN-2-OL	[H]Oc1c([H])c([H])c2c(c1[H])C([H])([H])C([H])([H])[C@]([H])(c1c([H])c([H])c([H])c([H])c1[H])[C@]2([H])c1c([H])c([H])c(OC([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c1[H]	InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1				pdbechem	C3D;	;formula	C28H31NO2
chebi:102994				LSM-14340		VALQRGDBSGWYJJ-KUSCKROYSA-N	C28H36N4O4	492.611	InChI=1S/C28H36N4O4/c1-2-13-29-28(36)32-23-17-31-22(9-6-10-24(31)34)26(32)25(21(23)18-33)27(35)30-14-11-20(12-15-30)16-19-7-4-3-5-8-19/h3-10,20-21,23,25-26,33H,2,11-18H2,1H3,(H,29,36)/t21-,23-,25+,26+/m1/s1	CCCNC(=O)N1[C@@H]2CN3C(=O)C=CC=C3[C@H]1[C@H]([C@@H]2CO)C(=O)N4CCC(CC4)CC5=CC=CC=C5				lincs	LSM-14340;	;formula	C28H36N4O4
chebi:129151				(6S,7S,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br	InChI=1S/C13H15BrN2O2/c14-9-3-1-8(2-4-9)13-10-5-15-6-12(18)16(10)11(13)7-17/h1-4,10-11,13,15,17H,5-7H2/t10-,11+,13+/m1/s1	CPZPDKPINUWRBY-MDZLAQPJSA-N	311.174	C13H15BrN2O2				lincs	LSM-40702;	;formula	C13H15BrN2O2
chebi:122616				2,2,2-trifluoro-N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C20H30F3N3O5S	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C	PLIZPBUQBLYJFD-PMUMKWKESA-N	481.531	InChI=1S/C20H30F3N3O5S/c1-13-9-25(3)14(2)11-31-17-8-15(24-32(28,29)12-20(21,22)23)6-7-16(17)19(27)26(4)10-18(13)30-5/h6-8,13-14,18,24H,9-12H2,1-5H3/t13-,14+,18+/m0/s1		chebi:24995		lincs	LSM-34059;	;formula	C20H30F3N3O5S
chebi:102822				2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide		CC(C)NC(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@@H](O3)CC(=O)NCC4=CC=C(C=C4)F)N(C2=O)C	CMDXATVLXHEPLP-JCTONOIOSA-N	C27H33FN4O5	InChI=1S/C27H33FN4O5/c1-16(2)30-27(35)31-19-8-11-23-21(12-19)26(34)32(3)22-10-9-20(37-24(22)15-36-23)13-25(33)29-14-17-4-6-18(28)7-5-17/h4-8,11-12,16,20,22,24H,9-10,13-15H2,1-3H3,(H,29,33)(H2,30,31,35)/t20-,22+,24-/m1/s1	512.574				lincs	LSM-14168;	;formula	C27H33FN4O5
chebi:130910				(Z)-3-(4-iodophenyl)-2-mercaptoacrylic acid		PD 150606	DJCVSFWGKYHMKH-YVMONPNESA-N	C9H7IO2S	306.122	InChI=1S/C9H7IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5-	PD150606	(2Z )-3-(4-iodophenyl)-2-sulfanylprop-2-enoic acid	PD 150,606	PD-150606	3-(4-Iodophenyl)-2-mercapto-(Z)-2-propenoic acid	C(/C(=C/C1=CC=C(C=C1)I)/S)(O)=O	4'-iodo-2-mercaptocinnamic acid	PD-150,606		chebi:23252	chebi:59722		cas	179528-45-1;	;pmid	25546626	26138287	25714701	25358543	26974350	26183016	26269309	25813209	25874633	25820375	26091952	26297661;	;formula	C9H7IO2S;	;reaxys	10069045
chebi:31166				Acetylpheneturide		Acetylpheneturide	C13H16N2O3				cas	13402-08-9;	;kegg	D01409;	;formula	C13H16N2O3
chebi:58768				(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate		InChI=1S/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/p-1/t6-,8+/m0/s1	169.15470	(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate	C8H9O4	CC1=C[C@H](O)[C@](O)(C=C1)C([O-])=O	KWQSYZVAOWYCNP-POYBYMJQSA-M		chebi:36059		formula	C8H9O4
chebi:82301				4-Chloro-ortho-phenylenediamine		142.58600	InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2	C6H7ClN2	4-Chloro-1,2-benzenediamine	Nc1ccc(Cl)cc1N	BXIXXXYDDJVHDL-UHFFFAOYSA-N				cas	95-83-0;	;kegg	C19207;	;formula	C6H7ClN2
chebi:80438				Cyanidin 3-O-sophoroside		OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	611.52540	InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1	C27H31O16	SXYMMDGPXYVCER-WGNLCONDSA-O		chebi:71583		kegg	C16306;	;formula	C27H31O16
chebi:115311				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		483.561	FXOJDLIATDATEB-GSHUGGBRSA-N	CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@H]1C)C)OC)C	C25H33N5O5	InChI=1S/C25H33N5O5/c1-6-23(31)30-13-16(2)22(34-5)14-29(4)25(33)19-11-18(7-8-21(19)35-15-17(30)3)28-24(32)20-12-26-9-10-27-20/h7-12,16-17,22H,6,13-15H2,1-5H3,(H,28,32)/t16-,17+,22+/m0/s1		chebi:24995		lincs	LSM-26768;	;formula	C25H33N5O5
chebi:128090				[(8S,9S,10S)-6-(benzenesulfonyl)-9-[4-(2-cyclopentylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C28H34N2O3S	OYGJGQMEHJXORO-FCEKVYKBSA-N	InChI=1S/C28H34N2O3S/c31-21-27-28(24-16-14-23(15-17-24)13-12-22-8-4-5-9-22)26-20-29(18-6-7-19-30(26)27)34(32,33)25-10-2-1-3-11-25/h1-3,10-11,14-17,22,26-28,31H,4-9,18-21H2/t26-,27-,28+/m1/s1	478.648	C1CCC(C1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)S(=O)(=O)C5=CC=CC=C5				lincs	LSM-39646;	;formula	C28H34N2O3S
chebi:90438		chebi:85002		phosphatidylserine(18:1/22:1)		1-octadecenoyl-2-docosenoyl-sn-glycero-3-phospho-L-serine	844.1495	PS(18:1/22:1)	PS 18:1/22:1	C46H86NO10P	[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*		chebi:11750		formula	C46H86NO10P
chebi:86727				lignin cw compound-2033		DPRATWBXIJCTDS-OUODJMRJSA-N	InChI=1S/C20H18O8/c1-26-15-8-10(3-5-13(15)21)7-12-17(19(23)24)18(28-20(12)25)11-4-6-14(22)16(9-11)27-2/h3-9,17-18,21-22H,1-2H3,(H,23,24)/b12-7-/t17-,18+/m1/s1	COC=1C=C(C=CC1O)/C=C\\2/[C@H]([C@H](C=3C=CC(=C(C3)OC)O)OC2=O)C(O)=O	C20H18O8	386.10016753599996		chebi:51683		formula	C20H18O8
chebi:77262				(R)-omeprazole		InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m1/s1	SUBDBMMJDZJVOS-XMMPIXPASA-N	345.41600	(R)-(+)-omeprazole	C17H19N3O3S	5-methoxy-2-{(R)-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole	COc1ccc2[nH]c(nc2c1)[S@](=O)Cc1ncc(C)c(OC)c1C	(+)-omeprazole		chebi:77260		cas	119141-89-8;	;reaxys	7798294;	;formula	C17H19N3O3S;	;pmid	22549736	20685482	23435615	22344845	23629159
chebi:116758				2-[(1-ethyl-3-methyl-4-pyrazolyl)methyl]-1-(4-fluoro-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole		C25H27FN4O	418.507	InChI=1S/C25H27FN4O/c1-4-30-15-18(16(2)28-30)14-29-12-11-20-19-7-5-6-8-22(19)27-24(20)25(29)17-9-10-21(26)23(13-17)31-3/h5-10,13,15,25,27H,4,11-12,14H2,1-3H3	CCN1C=C(C(=N1)C)CN2CCC3=C(C2C4=CC(=C(C=C4)F)OC)NC5=CC=CC=C35	DPXMBHSCQSNZNF-UHFFFAOYSA-N				lincs	LSM-28210;	;formula	C25H27FN4O
chebi:97187				3-[3-[(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[oxo(1-piperidinyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide		602.789	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)C(=O)N(C)C)C(=O)N5CCCCC5	InChI=1S/C34H42N4O4S/c1-34(2,3)43(42)38-22-27-21-28(33(41)37-16-7-6-8-17-37)35-31(30(27)29(38)15-18-39)25-13-9-11-23(19-25)24-12-10-14-26(20-24)32(40)36(4)5/h9-14,19-21,29,39H,6-8,15-18,22H2,1-5H3/t29-,43-/m1/s1	C34H42N4O4S	KPHKCBNGEDAQEL-WXTZLZKPSA-N				lincs	LSM-8566;	;formula	C34H42N4O4S
chebi:97072				LSM-8451		ZXKFKEACMTVYCV-SNBKOBLESA-N	583.718	C35H41N3O5	InChI=1S/C35H41N3O5/c1-23-19-38(24(2)21-39)34(40)32-31(28-17-11-12-18-29(28)37(32)4)27-16-10-9-15-26(27)22-43-30(23)20-36(3)35(41)33(42-5)25-13-7-6-8-14-25/h6-18,23-24,30,33,39H,19-22H2,1-5H3/t23-,24-,30+,33-/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@H](C4=CC=CC=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-8451;	;formula	C35H41N3O5
chebi:6948				Miraxanthin-V		Miraxanthin-V	InChI=1S/C17H18N2O6/c20-14-2-1-10(9-15(14)21)3-5-18-6-4-11-7-12(16(22)23)19-13(8-11)17(24)25/h1-2,4,6-7,9,13,19-21H,3,5,8H2,(H,22,23)(H,24,25)/b11-4-,18-6-	C17H18N2O6	PDKFHZWVCCZUIF-YJHWCPSBSA-N	OC(=O)C1CC(=C\\C=N/CCc2ccc(O)c(O)c2)/C=C(N1)C(O)=O	346.335		chebi:33567		cas	5375-64-4;	;kegg	C08557;	;knapsack	C00001598;	;formula	C17H18N2O6
chebi:45336				N-\{(3R,4R)-4-[(\{4-[(2-hydroxy-5-piperidin-1-ylphenyl)carbonyl]phenyl\}carbonyl)amino]azepan-3-yl\}isonicotinamide		C31H35N5O4	VXVVBHZWCMDJPJ-KAYWLYCHSA-N	N-(4-{[4-(2-HYDROXY-5-PIPERIDIN-1-YLBENZOYL)BENZOYL]AMINO}AZEPAN-3-YL)ISONICOTINAMIDE	[H]Oc1c([H])c([H])c(c([H])c1C(=O)c1c([H])c([H])c(c([H])c1[H])C(=O)N([H])[C@]1([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])[C@@]1([H])N([H])C(=O)c1c([H])c([H])nc([H])c1[H])N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	InChI=1S/C31H35N5O4/c37-28-11-10-24(36-17-2-1-3-18-36)19-25(28)29(38)21-6-8-22(9-7-21)30(39)34-26-5-4-14-33-20-27(26)35-31(40)23-12-15-32-16-13-23/h6-13,15-16,19,26-27,33,37H,1-5,14,17-18,20H2,(H,34,39)(H,35,40)/t26-,27-/m1/s1	541.64090	N-{(3R,4R)-4-[({4-[(2-hydroxy-5-piperidin-1-ylphenyl)carbonyl]phenyl}carbonyl)amino]azepan-3-yl}pyridine-4-carboxamide				pdbechem	R94;	;formula	C31H35N5O4
chebi:57329				2,4-dichlorobenzoyl-CoA(4-)		2,4-dichlorobenzoyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1Cl	936.49900	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2,4-dichlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	C28H34Cl2N7O17P3S	MBVYUVNTXZVQRL-TYHXJLICSA-J	2,4-dichlorobenzoyl-coenzyme A(4-)	InChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/m1/s1	2,4-dichlorobenzoyl-CoA tetraanion		chebi:58342		formula	C28H34Cl2N7O17P3S
chebi:16877		chebi:14713	chebi:7831	chebi:25746		oxidized Watasenia luciferin		InChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)	OS(=O)(=O)Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(OS(O)(=O)=O)cc2)cc1	Oxidized Watasenia luciferin	571.57900	OIGFBCOUXJVZJQ-UHFFFAOYSA-N	4-(6-benzyl-5-{[4-(sulfooxy)phenyl]acetamido}pyrazin-2-yl)phenyl hydrogen sulfate	C25H21N3O9S2		chebi:37919		kegg	C03888;	;metacyc	OXIDIZED-WATASEMIA-LUCIFERIN;	;formula	C25H21N3O9S2;	;reaxys	773217
chebi:83467				N,N-dimethyl-N'-phenylsulfamide		C8H12N2O2S	QCDQDISRALTLNQ-UHFFFAOYSA-N	N-(dimethylsulfamoyl)aniline	N,N-dimethyl-N'-phenylsulfuric diamide	InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3	CN(C)S(=O)(=O)Nc1ccccc1	200.25800				cas	4710-17-2;	;reaxys	2805076;	;formula	C8H12N2O2S
chebi:45389				(R)-styrene oxide		C8H8O	InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m0/s1	(2R)-2-phenyloxirane	R-STYRENE OXIDE	R-phenyloxirane	(R)-(epoxyethyl)benzene	(R)-(+)-styrene oxide	C1O[C@@H]1c1ccccc1	120.14852	AWMVMTVKBNGEAK-QMMMGPOBSA-N		chebi:17907		beilstein	1984;	;pdbechem	RSO;	;formula	C8H8O;	;gmelin	486409;	;cas	20780-53-4;	;drugbank	DB04499
chebi:125171				4-[(3S,6R,7S,8aS)-7-[[(4-fluorophenyl)methylamino]-oxomethyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]butyl-trimethylammonium		C30H40FN4O5	555.662	InChI=1S/C30H39FN4O5/c1-35(2,3)14-5-4-9-25-30(39)34-26(29(38)33-25)18-24(28(37)32-19-20-10-12-22(31)13-11-20)27(34)21-7-6-8-23(17-21)40-16-15-36/h6-8,10-13,17,24-27,36H,4-5,9,14-16,18-19H2,1-3H3,(H-,32,33,37,38)/p+1/t24-,25-,26-,27-/m0/s1	C[N+](C)(C)CCCC[C@H]1C(=O)N2[C@@H](C[C@@H]([C@@H]2C3=CC(=CC=C3)OCCO)C(=O)NCC4=CC=C(C=C4)F)C(=O)N1	OTTWGPCKOVYEPD-FWEHEUNISA-O				lincs	LSM-36637;	;formula	C30H40FN4O5
chebi:65313				alpha-D-glucosyl-(1->2)-[(2->6)-beta-D-fructosyl]n		C6H12O6(C6H10O5)n				formula	C6H12O6(C6H10O5)n
chebi:8402				Pretazettine		Pretazettine	InChI=1S/C18H21NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-17,20H,5,8-9H2,1-2H3/t10-,15+,16+,17-,18+/m1/s1	CO[C@H]1C[C@@H]2N(C)C[C@@H]3O[C@@H](O)c4cc5OCOc5cc4[C@@]23C=C1	331.364	C18H21NO5	KLJOYDMUWKSYBP-YNBLHMCPSA-N				cas	17322-84-8;	;kegg	C08536;	;knapsack	C00001580;	;formula	C18H21NO5
chebi:34432				4-octylphenol		1-(p-hydroxyphenyl)octane	4-n-octylphenol	CCCCCCCCc1ccc(O)cc1	4-octylphenol	InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3	NTDQQZYCCIDJRK-UHFFFAOYSA-N	206.32390	C14H22O	p-octylphenol				cas	1806-26-4;	;kegg	C14132;	;pmid	20980040	23435201	24209326	23520882	23877625	22435736	23818073	23562958	23714150;	;formula	C14H22O;	;reaxys	2046736
chebi:90580				phosphatidic acid 38:7		C41H67O8P	phosphatidic acid(38:7)	718.9396	PA 38:7	PA(38:7)	[C@@H](COC(=O)*)(COP(=O)(O)O)OC(*)=O		chebi:29089		formula	C41H67O8P
chebi:101136				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3-oxanyl]-3-pyridinecarboxamide		397.468	YSDDRAAKFDNITG-TTYHFUOFSA-N	InChI=1S/C22H27N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-8,11,13,15,18-20,26H,9-10,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18+,19+,20+/m1/s1	C22H27N3O4	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3				lincs	LSM-12505;	;formula	C22H27N3O4
chebi:113876				LSM-25308		HITOKJYCRKZWGL-UMTXDNHDSA-N	C30H40N4O4	InChI=1S/C30H40N4O4/c1-21-18-34(22(2)20-35)29(36)26-16-24(15-14-23-10-6-4-7-11-23)17-31-28(26)38-27(21)19-33(3)30(37)32-25-12-8-5-9-13-25/h4,6-7,10-11,14-17,21-22,25,27,35H,5,8-9,12-13,18-20H2,1-3H3,(H,32,37)/t21-,22+,27-/m1/s1	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)NC3CCCCC3)C=CC4=CC=CC=C4)[C@@H](C)CO	520.664				lincs	LSM-25308;	;formula	C30H40N4O4
chebi:105890				3-[[2-furanyl(oxo)methyl]amino]-N-(4-methoxyphenyl)-2-benzofurancarboxamide		COC1=CC=C(C=C1)NC(=O)C2=C(C3=CC=CC=C3O2)NC(=O)C4=CC=CO4	QYWZMUCGXGPYQI-UHFFFAOYSA-N	C21H16N2O5	InChI=1S/C21H16N2O5/c1-26-14-10-8-13(9-11-14)22-21(25)19-18(15-5-2-3-6-16(15)28-19)23-20(24)17-7-4-12-27-17/h2-12H,1H3,(H,22,25)(H,23,24)	376.363				lincs	LSM-17251;	;formula	C21H16N2O5
chebi:124150				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		508.653	C29H40N4O4	InChI=1S/C29H40N4O4/c1-20-16-33(21(2)19-34)29(36)25-15-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)37-27(20)18-32(3)17-22-7-5-4-6-8-22/h9-15,20-22,27,34H,4-8,16-19H2,1-3H3,(H,31,35)/t20-,21+,27+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	FYESYKULLQIDLV-FYQCMVGJSA-N		chebi:25529		lincs	LSM-35592;	;formula	C29H40N4O4
chebi:87305				trans-feruloyl-CoA(4-)		trans-4-hydroxy-3-methoxycinnamoyl-coenzyme A(4-)	C31H40N7O19P3S	trans-feruloyl-CoA	(E)-feruloyl-coenzyme A(4-)	GBXZVJQQDAJGSO-NBXNMEGSSA-J	COc1cc(\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)ccc1O	939.67300	(E)-feruloyl-CoA(4-)	trans-feruloyl-coenzyme A(4-)	trans-4-hydroxy-3-methoxycinnamoyl-CoA(4-)	InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/b7-5+/t20-,24-,25-,26+,30-/m1/s1		chebi:57276		metacyc	FERULOYL-COA;	;formula	C31H40N7O19P3S
chebi:87730				3beta,7alpha-dihydroxy-5beta-cholan-24-oate		isochenodeoxycholate	(3beta,5beta,7alpha)-3,7-dihydroxycholan-24-oate	C24H39O4	3beta,7alpha-dihydroxy-5beta-cholan-24-oate	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C	391.565	RUDATBOHQWOJDD-JGFDLHJZSA-M		chebi:36235		pmid	26192599;	;formula	C24H39O4
chebi:73284		chebi:44344		N-ethyl-5'-carboxamidoadenosine		InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1	CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	NECA	JADDQZYHOWSFJD-FLNNQWSLSA-N	5'-N-Ethylcarboxamidoadenosine	C12H16N6O4	308.29320	Adenosine-5'-(N-ethylcarboxamide)	1-(6-Amino-9H-purin-9-yl)-1-deoxy-N-ethyl-beta-D-ribofuranuronamide		chebi:22260	chebi:29347		pdbechem	NEC;	;formula	C12H16N6O4;	;drugbank	DB03719;	;cas	35920-39-9;	;patent	WO2009006089	US2007281902;	;pmid	23597562	23429888	23453966	23215695	23396225;	;reaxys	630061
chebi:98304				N-[(2R,3S)-4-[[(2R)-1-hydroxypropan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2-methoxy-3-methylbutyl]-N-methylcyclopropanecarboxamide		InChI=1S/C22H32F3N3O4/c1-14(19(32-4)12-27(3)20(30)16-5-6-16)11-28(15(2)13-29)21(31)26-18-9-7-17(8-10-18)22(23,24)25/h7-10,14-16,19,29H,5-6,11-13H2,1-4H3,(H,26,31)/t14-,15+,19-/m0/s1	459.503	GUZASBNVYSIPQO-KHYOSLBOSA-N	C22H32F3N3O4	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@H](CN(C)C(=O)C2CC2)OC				lincs	LSM-9683;	;formula	C22H32F3N3O4
chebi:102530				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		465.423	ILIPRRONQGJVHL-ODZKNYGOSA-N	InChI=1S/C22H22F3N3O5/c23-22(24,25)11-27-19(30)8-14-7-16-15-6-13(28-21(31)12-2-1-5-26-9-12)3-4-17(15)33-20(16)18(10-29)32-14/h1-6,9,14,16,18,20,29H,7-8,10-11H2,(H,27,30)(H,28,31)/t14-,16-,18-,20+/m1/s1	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC(F)(F)F	C22H22F3N3O5				lincs	LSM-13877;	;formula	C22H22F3N3O5
chebi:111604				1-[[(2S,3R)-9-(benzenesulfonamido)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C27H38N4O6S/c1-18(2)28-27(34)30(5)16-25-19(3)15-31(20(4)17-32)26(33)14-21-13-22(11-12-24(21)37-25)29-38(35,36)23-9-7-6-8-10-23/h6-13,18-20,25,29,32H,14-17H2,1-5H3,(H,28,34)/t19-,20+,25-/m1/s1	LNIIROWVVFKABQ-OHUGHZGNSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	546.681	C27H38N4O6S		chebi:35358		lincs	LSM-23018;	;formula	C27H38N4O6S
chebi:69279				2-((2E,7E)-3,7-dimethyl-9-((1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)nona-2,7-dienyl)benzene-1,4-diol		FBBXOWQBMFRXRO-PGGDNBTOSA-N	C31H46O2	[H][C@@]12CC=C(C)[C@H](C\\C=C(/C)CCC\\C(C)=C\\Cc3cc(O)ccc3O)[C@@]1(C)CCCC2(C)C	450.69570	InChI=1S/C31H46O2/c1-22(11-14-25-21-26(32)15-17-28(25)33)9-7-10-23(2)12-16-27-24(3)13-18-29-30(4,5)19-8-20-31(27,29)6/h11-13,15,17,21,27,29,32-33H,7-10,14,16,18-20H2,1-6H3/b22-11+,23-12+/t27-,29-,31+/m0/s1				pmid	21827183;	;formula	C31H46O2
chebi:109617				2-(methylamino)-6-thiophen-2-yl-4-(trifluoromethyl)-3-pyridinecarbonitrile		283.274	FFJWSMNUSHDPEA-UHFFFAOYSA-N	CNC1=C(C(=CC(=N1)C2=CC=CS2)C(F)(F)F)C#N	InChI=1S/C12H8F3N3S/c1-17-11-7(6-16)8(12(13,14)15)5-9(18-11)10-3-2-4-19-10/h2-5H,1H3,(H,17,18)	C12H8F3N3S		chebi:18379		lincs	LSM-21045;	;formula	C12H8F3N3S
chebi:131764				(R)-sulfamazone		InChI=1S/C23H24N6O7S2/c1-15-21(23(30)29(28(15)2)17-7-5-4-6-8-17)22(38(33,34)35)24-16-9-11-18(12-10-16)37(31,32)27-19-13-14-20(36-3)26-25-19/h4-14,22,24H,1-3H3,(H,25,27)(H,33,34,35)/t22-/m1/s1	C=1(C=CC(=CC1)N[C@H](S(O)(=O)=O)C=2C(N(N(C2C)C)C=3C=CC=CC3)=O)S(NC=4C=CC(=NN4)OC)(=O)=O	(R)-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl){4-[(6-methoxypyridazin-3-yl)sulfamoyl]anilino}methanesulfonic acid	C23H24N6O7S2	BGLHAKAJGYLSOX-JOCHJYFZSA-N	560.606		chebi:131763		formula	C23H24N6O7S2
chebi:9670				Triamcinolone hexacetonide		TZIZWYVVGLXXFV-FLRHRWPCSA-N	Triamcinolone hexacetonide	C30H41FO7	InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1	CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C	532.642				cas	5611-51-8;	;kegg	D00985	C08185;	;formula	C30H41FO7
chebi:69639				Loniphenyruviridoside B, (rel)-		InChI=1S/C25H28O12/c1-2-12-13-8-15(17(19(28)22(31)32)11-6-4-3-5-7-11)35-23(33)14(13)10-34-24(12)37-25-21(30)20(29)18(27)16(9-26)36-25/h2-7,10,12-13,15-16,18,20-21,24-30H,1,8-9H2,(H,31,32)/b19-17+/t12-,13+,15-,16-,18-,20+,21-,24+,25+/m1/s1	JANONPLUBJJWRY-LDRWPHMTSA-N	C25H28O12	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C2C(=O)O[C@H](C[C@@]2([H])[C@H]1C=C)C(\\c1ccccc1)=C(\\O)C(O)=O	520.48260		chebi:35910		pmid	21942812;	;formula	C25H28O12
chebi:21555				N-acetyl-L-isoleucine		InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t5-,7-/m0/s1	JDTWZSUNGHMMJM-FSPLSTOPSA-N	173.20960	C8H15NO3	CC[C@H](C)[C@H](NC(C)=O)C(O)=O	N-acetyl-L-isoleucine		chebi:21545	chebi:84056		cas	3077-46-1;	;pmid	18966251;	;formula	C8H15NO3;	;reaxys	1724890
chebi:34056				octane-1,2-diol		146.22732	InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3	CCCCCCC(O)CO	AEIJTFQOBWATKX-UHFFFAOYSA-N	1,2-Dihydroxyoctane	1,2-octylene glycol	1,2-Octanediol	octane-1,2-diol	C8H18O2		chebi:37872		beilstein	1719619;	;cas	1117-86-8;	;kegg	C14273;	;formula	C8H18O2
chebi:17300		chebi:15216	chebi:26890	chebi:9471		tetrachloroethene		PCE	perchloroethylene	165.83220	InChI=1S/C2Cl4/c3-1(4)2(5)6	PERK	ethylene tetrachloride	PERC	tetrachlorethylene	C2Cl4	tetrachloroethylene	CYTYCFOTNPOANT-UHFFFAOYSA-N	ClC(Cl)=C(Cl)Cl	1,1,2,2-tetrachloroethylene	Tetrachloraethen	tetrachloroethene	Perchloroethylene	Tetrachloroethene				wikipedia	Tetrachloroethene;	;um-bbd_compid	c0004;	;lincs	LSM-37168;	;kegg	C06789;	;formula	C2Cl4;	;cas	127-18-4;	;metacyc	TETRACHLOROETHENE;	;reaxys	1304635;	;beilstein	1304635;	;hmdb	HMDB41980;	;gmelin	101142;	;pmid	25690329	25605280	25042713	23466729	23416178
chebi:29757				arsanylium		dihydridoarsenic(1+)	[H][As+][H]	SVZSKDKRFCIVHU-UHFFFAOYSA-N	arsanylium	[AsH2](+)	InChI=1S/AsH2/h1H2/q+1	AsH2	76.93748				formula	AsH2
chebi:52765				rhodamine green 5-isomer		ONTCUDVUGYVDSS-UHFFFAOYSA-O	375.35420	Nc1ccc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3ccc(=[NH2+])cc3oc2c1	C21H15N2O5	InChI=1S/C21H14N2O5/c22-11-2-5-14-17(8-11)28-18-9-12(23)3-6-15(18)19(14)13-4-1-10(20(24)25)7-16(13)21(26)27/h1-9,22H,23H2,(H,24,25)(H,26,27)/p+1	6-amino-9-(2,4-dicarboxyphenyl)-3H-xanthen-3-iminium				formula	C21H15N2O5
chebi:67100				tris maleate		InChI=1S/2C4H11NO3.C4H4O4/c2*5-4(1-6,2-7)3-8;5-3(6)1-2-4(7)8/h2*6-8H,1-3,5H2;1-2H,(H,5,6)(H,7,8)/b;;2-1-	2-amino-2-(hydroxymethyl)propane-1,3-diol (2Z)-but-2-enedioate (2:1)	tris(hydroxymethyl)aminomethane maleate salt	358.34220	(2-Hydroxy-1,1-bis(hydroxymethyl)ethyl)ammonium hydrogen maleate	POSZUTFLHGNLHX-KSBRXOFISA-N	bis[1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium] (2Z)-3-carboxyprop-2-enoate	Tris-maleate	C12H26N2O10	NC(CO)(CO)CO.NC(CO)(CO)CO.OC(=O)\\C=C/C(O)=O	trizma maleate				cas	72200-76-1;	;pmid	9533849	3143474	476961	21071940	14425577	2162617	3536809	6145455	2505788	29022	21535808	14125	6309705	1459614	6391381;	;formula	C12H26N2O10
chebi:98339				LSM-9718		C31H38N2O4	502.646	InChI=1S/C31H38N2O4/c1-22-17-33(23(2)20-34)31(35)29-15-8-7-14-28(29)27-13-6-5-11-25(27)21-37-30(22)19-32(3)18-24-10-9-12-26(16-24)36-4/h5-16,22-23,30,34H,17-21H2,1-4H3/t22-,23+,30+/m0/s1	JYPGTBVWUBFVKL-DDFCPOBKSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC(=CC=C4)OC)[C@H](C)CO				lincs	LSM-9718;	;formula	C31H38N2O4
chebi:127072				[(2S,3R)-1-(4-oxanylmethyl)-3-phenyl-6-(phenylmethyl)sulfonyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol		SHHCTENLFGNNGC-DNQXCXABSA-N	456.600	C25H32N2O4S	InChI=1S/C25H32N2O4S/c28-16-23-24(22-9-5-2-6-10-22)25(27(23)15-20-11-13-31-14-12-20)18-26(19-25)32(29,30)17-21-7-3-1-4-8-21/h1-10,20,23-24,28H,11-19H2/t23-,24-/m1/s1	C1COCCC1CN2[C@@H]([C@H](C23CN(C3)S(=O)(=O)CC4=CC=CC=C4)C5=CC=CC=C5)CO				lincs	LSM-38635;	;formula	C25H32N2O4S
chebi:888				2,3-disulfanylpropane-1-sulfonic acid		2,3-Dimercaptopropan-1-sulfonsaeure	JLVSRWOIZZXQAD-UHFFFAOYSA-N	2,3-Dimercapto-1-propanesulfonic acid	DMPS	InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)	188.29182	OS(=O)(=O)CC(S)CS	2,3-Dimercaptopropane-1-sulfonic acid	(+-)-2,3-dimercapto-1-propanesulfonic acid	2,3-disulfanylpropane-1-sulfonic acid	C3H8O3S3	DL-2,3-Dimercaptopropane-1-sulfonic acid		chebi:23853	chebi:47901		cas	74-61-3;	;kegg	C10922;	;formula	C3H8O3S3;	;beilstein	1763751;	;pmid	17940195;	;reaxys	1763751
chebi:116161				1-phenyl-2-[2-[4-(3-phenylprop-2-enyl)-1-piperazinyl]-1-benzimidazolyl]ethanone		C28H28N4O	436.549	C1CN(CCN1CC=CC2=CC=CC=C2)C3=NC4=CC=CC=C4N3CC(=O)C5=CC=CC=C5	OKFKHUSURYSPGT-UHFFFAOYSA-N	InChI=1S/C28H28N4O/c33-27(24-13-5-2-6-14-24)22-32-26-16-8-7-15-25(26)29-28(32)31-20-18-30(19-21-31)17-9-12-23-10-3-1-4-11-23/h1-16H,17-22H2		chebi:76224		lincs	LSM-27617;	;formula	C28H28N4O
chebi:68048				pierreione B		RDXLWAJRBPKMPD-HSZRJFAPSA-N	COc1cc(ccc1OC[C@@H](O)C(C)(C)O)-c1coc2cc3OC(C)(C)C=Cc3cc2c1=O	452.49630	C26H28O7	InChI=1S/C26H28O7/c1-25(2)9-8-16-10-17-21(12-20(16)33-25)31-13-18(24(17)28)15-6-7-19(22(11-15)30-5)32-14-23(27)26(3,4)29/h6-13,23,27,29H,14H2,1-5H3/t23-/m1/s1	7-(4-{[(2R)-2,3-dihydroxy-3-methylbutyl]oxy}-3-methoxyphenyl)-2,2-dimethyl-2H,6H-pyrano[3,2-g]chromen-6-one	3'-methoxy-4'-(2R,3-dihydroxy-3-methylbutoxyl)-3'',3''-dimethylpyrano-(6,7)-isoflavone		chebi:38756		reaxys	21431980;	;formula	C26H28O7;	;pmid	21452840
chebi:38690				(S)-glycidol		(S)-(-)-glycidol	C3H6O2	CTKINSOISVBQLD-VKHMYHEASA-N	(S)-(-)-2,3-epoxy-1-propanol	(2S)-oxiran-2-ylmethanol	(S)-glycidol	74.07854	[H][C@]1(CO)CO1	InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2/t3-/m0/s1	(S)-oxiranemethanol		chebi:30966		beilstein	79783	4290627;	;cas	60456-23-7;	;formula	C3H6O2
chebi:66377				michaolide D		[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\\C(C)=C\\CC(=O)\\C(C)=C\\C[C@@H](OC(C)=O)[C@]1(C)O[C@@]21[H])OC(C)=O	C24H30O8	JNBMVQUUSKZDNU-FIBYYQDESA-N	InChI=1S/C24H30O8/c1-12-7-9-17(27)13(2)8-10-19(30-16(5)26)24(6)22(32-24)21-20(14(3)23(28)31-21)18(11-12)29-15(4)25/h7-8,18-22H,3,9-11H2,1-2,4-6H3/b12-7+,13-8+/t18-,19-,20-,21+,22+,24+/m1/s1	446.49020	(1aS,1bS,4aR,5R,7E,11E,14R,14aS)-7,11,14a-trimethyl-4-methylidene-3,10-dioxo-1a,1b,3,4,4a,5,6,9,10,13,14,14a-dodecahydrooxireno[13,14]cyclotetradeca[1,2-b]furan-5,14-diyl diacetate		chebi:37581	chebi:32955	chebi:36130	chebi:47622		reaxys	11101588;	;formula	C24H30O8;	;pmid	17473465
chebi:58784				2-hydroxy-3-methylhexadecanoyl-CoA(4-)		C38H64N7O18P3S	InChI=1S/C38H68N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)29(47)37(51)67-20-19-40-27(46)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-26-31(62-64(52,53)54)30(48)36(61-26)45-24-44-28-33(39)42-23-43-34(28)45/h23-26,29-32,36,47-49H,5-22H2,1-4H3,(H,40,46)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-4/t25?,26-,29?,30-,31-,32+,36-/m1/s1	NOYKDOHWNYIPQD-MYAUCQMWSA-J	1031.93700	CCCCCCCCCCCCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(2-hydroxy-3-methylhexadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} diphosphate)		chebi:84948	chebi:77636		formula	C38H64N7O18P3S
chebi:128092				1-[(1R)-1-(hydroxymethyl)-7-methoxy-1'-[(2-methoxyphenyl)methyl]-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		C28H35N3O4	InChI=1S/C28H35N3O4/c1-19(33)31-18-28(11-13-30(14-12-28)16-20-7-5-6-8-25(20)35-4)26-22-10-9-21(34-3)15-23(22)29(2)27(26)24(31)17-32/h5-10,15,24,32H,11-14,16-18H2,1-4H3/t24-/m0/s1	NQEZVMQIEYGDLX-DEOSSOPVSA-N	477.596	CC(=O)N1CC2(CCN(CC2)CC3=CC=CC=C3OC)C4=C([C@@H]1CO)N(C5=C4C=CC(=C5)OC)C				lincs	LSM-39648;	;formula	C28H35N3O4
chebi:83669				(R)-isoconazole nitrate		NNGQLSIGRSTLLU-FERBBOLQSA-N	O[N+]([O-])=O.Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1	C18H15Cl4N3O4	InChI=1S/C18H14Cl4N2O.HNO3/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4)/t18-;/m0./s1	1-[(2R)-2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole nitrate	479.14100				formula	C18H15Cl4N3O4
chebi:34581				Bisphenol B		2,2-Bis(4-hydroxyphenyl)butane	4,4'-(1-Methylpropylidene)bisphenol	4,4'-Dihydroxy-2,2-diphenylbutane	242.314	Bisphenol B	C16H18O2	InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3	HTVITOHKHWFJKO-UHFFFAOYSA-N	CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1				cas	77-40-7;	;kegg	C14225;	;formula	C16H18O2
chebi:103179				2-[(2R,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C29H38N4O6S	IJWLFSVDDGQQHF-JTOATPROSA-N	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@@H](CC[C@@H](O3)CC(=O)N[C@@H]4CCN(C4)CC5=CC=CC=C5)N(C2=O)C	570.702	InChI=1S/C29H38N4O6S/c1-3-40(36,37)31-21-9-12-26-24(15-21)29(35)32(2)25-11-10-23(39-27(25)19-38-26)16-28(34)30-22-13-14-33(18-22)17-20-7-5-4-6-8-20/h4-9,12,15,22-23,25,27,31H,3,10-11,13-14,16-19H2,1-2H3,(H,30,34)/t22-,23-,25-,27-/m1/s1		chebi:35358		lincs	LSM-14524;	;formula	C29H38N4O6S
chebi:16017		chebi:3055	chebi:13890	chebi:22747		benzyl thiocyanate		InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2	149.21392	Thiocyanic acid benzyl ester	Tropeolin	ABNDFSOIUFLJAH-UHFFFAOYSA-N	C8H7NS	Thiocyanic acid, phenylmethyl ester	Benzyl thiocyanate	Solvat 14	N#CSCc1ccccc1	benzyl thiocyanate	alpha-Thiocyanatotoluene				beilstein	1859726;	;cas	3012-37-1;	;kegg	C02660;	;formula	C8H7NS
chebi:98551				LSM-9930		C27H27F2N3O3	479.519	YKOAUFLNNKQPQT-MNPDLOSFSA-N	InChI=1S/C27H27F2N3O3/c1-2-31-23-14-32-22(12-11-19(27(32)35)18-5-3-4-6-21(18)29)25(31)24(20(23)15-33)26(34)30-13-16-7-9-17(28)10-8-16/h3-12,20,23-25,33H,2,13-15H2,1H3,(H,30,34)/t20-,23-,24+,25+/m0/s1	CCN1[C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4F)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCC5=CC=C(C=C5)F				lincs	LSM-9930;	;formula	C27H27F2N3O3
chebi:100177				LSM-11554		InChI=1S/C35H42N4O4/c1-23-19-39(24(2)21-40)34(41)33-32(29-17-11-12-18-30(29)38(33)5)28-16-10-9-15-27(28)22-43-31(23)20-37(4)35(42)36-25(3)26-13-7-6-8-14-26/h6-18,23-25,31,40H,19-22H2,1-5H3,(H,36,42)/t23-,24-,25+,31-/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@H](C)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	C35H42N4O4	WVFRUYXRTWIHMU-NBTLCYJSSA-N	582.734		chebi:46867		lincs	LSM-11554;	;formula	C35H42N4O4
chebi:79788				4beta,5-Epoxy-17beta-hydroxy-5beta-androstan-3-one		C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(=O)CC[C@]35C)[C@@H]1CC[C@@H]2O	4beta,5beta-Epoxytestosterone	C19H28O3	FNRMBSNOUHBOND-CTPLVLMWSA-N	304.42380	InChI=1S/C19H28O3/c1-17-8-6-13-11(12(17)3-4-15(17)21)5-10-19-16(22-19)14(20)7-9-18(13,19)2/h11-13,15-16,21H,3-10H2,1-2H3/t11-,12-,13-,15-,16-,17-,18+,19-/m0/s1				kegg	C15286;	;formula	C19H28O3
chebi:89639				Canavaninosuccinate		292.246	InChI=1S/C9H16N4O7/c10-4(7(16)17)1-2-20-13-9(11)12-5(8(18)19)3-6(14)15/h4-5H,1-3,10H2,(H,14,15)(H,16,17)(H,18,19)(H3,11,12,13)	2-[1-(3-amino-3-carboxypropoxy)carbamimidamido]butanedioic acid	Canavaninosuccinic acid	SGYMGUGIGTWWLU-UHFFFAOYSA-N	C9H16N4O7	C(C(N)C(O)=O)CONC(=N)NC(CC(O)=O)C(O)=O				cas	56073-32-6;	;hmdb	HMDB12197;	;pmid	22624806	241511;	;formula	C9H16N4O7;	;metacyc	CANAVANINOSUCCINATE
chebi:110825				N-[(5R,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide		C29H39N3O5	InChI=1S/C29H39N3O5/c1-19-15-32(16-21-9-10-21)20(2)18-37-26-14-23(30-28(33)22-7-6-8-24(13-22)35-4)11-12-25(26)29(34)31(3)17-27(19)36-5/h6-8,11-14,19-21,27H,9-10,15-18H2,1-5H3,(H,30,33)/t19-,20-,27+/m1/s1	509.638	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	MBZIAPCTYFYNLY-DVHCVUMVSA-N		chebi:24995		lincs	LSM-22269;	;formula	C29H39N3O5
chebi:17582		chebi:24883	chebi:14464	chebi:5997		isochorismic acid		InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1	C10H10O6	NTGWPRCCOQCMGE-YUMQZZPRSA-N	(5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid	Isochorismic acid	O[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O	226.18280		chebi:36166		cas	22642-82-6;	;beilstein	2943868;	;kegg	C00885;	;knapsack	C00007614	C00000734;	;formula	C10H10O6
chebi:108317				2-(6-bromo-2-methyl-4-oxo-1-quinolinyl)-N-(2-methoxyphenyl)acetamide		401.254	CC1=CC(=O)C2=C(N1CC(=O)NC3=CC=CC=C3OC)C=CC(=C2)Br	C19H17BrN2O3	InChI=1S/C19H17BrN2O3/c1-12-9-17(23)14-10-13(20)7-8-16(14)22(12)11-19(24)21-15-5-3-4-6-18(15)25-2/h3-10H,11H2,1-2H3,(H,21,24)	MZAZTRVJSZNYRD-UHFFFAOYSA-N				lincs	LSM-19693;	;formula	C19H17BrN2O3
chebi:61187				beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-Galp		GalNAcbeta1-4GlcNAcbeta1-3Galalpha1	KOYFXYSQFXWFEU-AKLOTRNASA-N	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]1O	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranose	InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)13(30)8(3-25)37-21(11)39-18-10(5-27)38-22(12(16(18)33)24-7(2)29)40-19-14(31)9(4-26)36-20(35)17(19)34/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19+,20+,21+,22+/m1/s1	N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactose	586.54090	C22H38N2O16	beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->3)-alpha-D-Gal	2-acetamido-2-deoxy-beta-D-galactosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->3)-alpha-D-galactose				pmid	14990315;	;formula	C22H38N2O16
chebi:89527				PA(18:1(11Z)/18:1(9Z))		Phosphatidic acid(36:2)	PA(18:1w7/18:1w9)	[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphonic acid	PA(36:2)	PA(18:1n7/18:1n9)	Phosphatidic acid(18:1w7/18:1w9)	C39H73O8P	IIMFLKINUHKKSA-SLLMOJSDSA-N	700.967	Phosphatidic acid(18:1/18:1)	InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,18,20,37H,3-12,14,16-17,19,21-36H2,1-2H3,(H2,42,43,44)/b15-13-,20-18-/t37-/m1/s1	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])OP(O)(=O)O	Phosphatidic acid(18:1n7/18:1n9)	PA(18:1/18:1)	1-(11Z-Octadecenoyl)-2-(9Z-octadecenoyl)-sn-phosphatidic acid	1-Vaccenoyl-2-oleoyl-sn-glycero-3-phosphate		chebi:16337		wikipedia	Lecithin;	;hmdb	HMDB07863;	;pmid	20671299	12618218	16185776;	;formula	C39H73O8P;	;metacyc	L-PHOSPHATIDATE
chebi:131165				6-bromo-3-(1-methyl-4-pyrazolyl)-5-(3-piperidinyl)-7-pyrazolo[1,5-a]pyrimidinamine		InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3	376.254	GMIZZEXBPRLVIV-UHFFFAOYSA-N	CN1C=C(C=N1)C2=C3N=C(C(=C(N3N=C2)N)Br)C4CCCNC4	C15H18BrN7				lincs	LSM-42765;	;formula	C15H18BrN7
chebi:52822				DY-633(1-)		C37H47N2O9S2	2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate	727.90700	[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O	InChI=1S/C37H48N2O9S2/c1-7-38(20-12-22-49(42,43)44)27-16-18-29-26(23-34(36(2,3)4)48-32(29)24-27)13-11-14-33-37(5,6)30-25-28(50(45,46)47)17-19-31(30)39(33)21-10-8-9-15-35(40)41/h11,13-14,16-19,23-25H,7-10,12,15,20-22H2,1-6H3,(H2-,40,41,42,43,44,45,46,47)/p-1	2-[3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]-4H-chromen-4-ylidene}prop-1-en-1-yl]-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate	ZDIIPKBJLVGAQB-UHFFFAOYSA-M		chebi:33554		formula	C37H47N2O9S2
chebi:616				1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol		InChI=1S/C20H21N3O/c1-14-11-15(2)23(21-14)13-16(24)12-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-11,16,24H,12-13H2,1-2H3	Cc1cc(C)n(CC(O)Cn2c3ccccc3c3ccccc23)n1	319.401	1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol	OMHHJCAKLOMROZ-UHFFFAOYSA-N	C20H21N3O				kegg	C11560;	;formula	C20H21N3O
chebi:69473				purpurester B		(3Z)-5,6-dihydroxy-7-methyl-3-propylidene-2-benzofuran-1(3H)-one	C12H12O4	220.22130	CC\\C=C1/OC(=O)c2c1cc(O)c(O)c2C	JRDMQQKXYDXSJG-WTKPLQERSA-N	InChI=1S/C12H12O4/c1-3-4-9-7-5-8(13)11(14)6(2)10(7)12(15)16-9/h4-5,13-14H,3H2,1-2H3/b9-4-		chebi:37581		reaxys	21878447;	;formula	C12H12O4;	;pmid	21879714
chebi:82791				(S)-metalaxyl		ZQEIXNIJLIKNTD-LBPRGKRZSA-N	279.33150	methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-L-alaninate	InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m0/s1	C15H21NO4	COCC(=O)N([C@@H](C)C(=O)OC)c1c(C)cccc1C		chebi:82790		reaxys	8324516;	;formula	C15H21NO4
chebi:88712				PC(22:2(13Z,16Z)/14:1(9Z))		PC(22:2n6/14:1n5)	PC(22:2w6/14:1w5)	Phosphatidylcholine(36:3)	AHJIOIOFNHUXKJ-GXAHKNHCSA-N	GPCho(36:3)	Lecithin	InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h13-16,19-20,42H,6-12,17-18,21-41H2,1-5H3/b15-13-,16-14-,20-19-/t42-/m1/s1	Phosphatidylcholine(22:2/14:1)	(2-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC aa C36:3	Phosphatidylcholine(22:2n6/14:1n5)	GPCho(22:2n6/14:1n5)	PC(22:2/14:1)	784.099	C44H82NO8P	PC(36:3)	C([C@@](COC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(22:2/14:1)	GPCho(22:2w6/14:1w5)	1-Docosadienoyl-2-myristoleoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(22:2w6/14:1w5)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08591;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H82NO8P;	;pmid	24023812
chebi:71701				phosphatidylethanolamine 28:4		PE(28:4)	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	PE 28:4	phosphatidylethanolamine(28:4)	C33H58NO8P		chebi:64612		formula	C33H58NO8P
chebi:46876				L-pipecolate ester		128.14910	[*]OC(=O)[C@@H]1CCCCN1	C6H10NO2R	L-pipecolate ester	L-pipecolate esters		chebi:33308		formula	C6H10NO2R
chebi:111546				(2R,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one		InChI=1S/C18H29N3O3/c1-12-10-21(13(2)11-22)18(23)14-7-6-8-15(20(4)5)17(14)24-16(12)9-19-3/h6-8,12-13,16,19,22H,9-11H2,1-5H3/t12-,13-,16+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CNC)[C@H](C)CO	C18H29N3O3	335.442	XJHVRUWFSLOUIR-IOASZLSFSA-N		chebi:23665		lincs	LSM-22960;	;formula	C18H29N3O3
chebi:75507				3-dehydropyranoside		OCC1OC(O[*])C(O)C(=O)C1O	C6H9O6	177.13206	a 3-dehydropyranoside				kegg	C15595;	;metacyc	3-Dehydropyranosides;	;formula	C6H9O6
chebi:61870				monounsaturated fatty acid aldehyde		monounsaturated fatty acid aldehydes		chebi:35746		
chebi:119714				N-[[(2R,3R)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C25H35N5O5S	517.643	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@H](C)CO	InChI=1S/C25H35N5O5S/c1-17-12-30(18(2)15-31)25(32)21-10-20(19-8-6-5-7-9-19)11-26-24(21)35-22(17)13-29(4)36(33,34)23-14-28(3)16-27-23/h8,10-11,14,16-18,22,31H,5-7,9,12-13,15H2,1-4H3/t17-,18-,22+/m1/s1	LKPBUWUQVMPFSV-HMFYCAOWSA-N		chebi:35618		lincs	LSM-31158;	;formula	C25H35N5O5S
chebi:102046				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-phenylmethanesulfonamide		C24H33N3O5S	ITUDOLAPOXZKHG-IXFSTUDKSA-N	475.603	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H33N3O5S/c1-17-13-25-18(2)15-32-22-11-10-20(12-21(22)24(28)27(3)14-23(17)31-4)26-33(29,30)16-19-8-6-5-7-9-19/h5-12,17-18,23,25-26H,13-16H2,1-4H3/t17-,18+,23-/m0/s1		chebi:24995		lincs	LSM-13406;	;formula	C24H33N3O5S
chebi:117774				4-chloro-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		InChI=1S/C31H46ClN3O6S/c1-6-16-34(5)20-30-22(2)19-35(23(3)21-36)31(37)28-18-26(33-42(38,39)27-13-10-25(32)11-14-27)12-15-29(28)41-24(4)9-7-8-17-40-30/h10-15,18,22-24,30,33,36H,6-9,16-17,19-21H2,1-5H3/t22-,23-,24+,30-/m0/s1	C31H46ClN3O6S	XCNKIYRWXFRDDY-WAHOFHFDSA-N	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	624.234		chebi:24995		lincs	LSM-29223;	;formula	C31H46ClN3O6S
chebi:105133				2-(1,3-benzothiazol-2-yl)-4-chloro-3-oxo-4-phenylbutanenitrile		C17H11ClN2OS	C1=CC=C(C=C1)C(C(=O)C(C#N)C2=NC3=CC=CC=C3S2)Cl	326.802	InChI=1S/C17H11ClN2OS/c18-15(11-6-2-1-3-7-11)16(21)12(10-19)17-20-13-8-4-5-9-14(13)22-17/h1-9,12,15H	GUQMMLVVGSTAKM-UHFFFAOYSA-N				lincs	LSM-16496;	;formula	C17H11ClN2OS
chebi:29123				2-acetamido-5-oxopentanoate		N-Acetyl-L-glutamate 5-semialdehyde	172.15864	(2S)-2-acetamido-5-oxopentanoate	2-acetamido-5-oxovalerate	2-Acetamido-5-oxopentanoate	CC(=O)N[C@@H](CCC=O)C([O-])=O	C7H10NO4	BCPSFKBPHHBDAI-LURJTMIESA-M	InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/p-1/t6-/m0/s1		chebi:33558		kegg	C01250;	;formula	C7H10NO4
chebi:40869				2-deoxy-5-O-phosphono-4-thio-alpha-D-ribofuranose		2-deoxy-5-O-phosphono-4-thio-alpha-D-erythro-pentofuranose	C5H11O6PS	InChI=1S/C5H11O6PS/c6-3-1-5(7)13-4(3)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1	[H]O[C@@]1([H])S[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]([H])(O[H])C1([H])[H]	230.17700	LISKFBQBDFDUEX-LMVFSUKVSA-N				pdbechem	ASU;	;formula	C5H11O6PS
chebi:69366				3-O-[2,3-di-O-acetyl-alpha-L-arabinopyranosyl]-hederagenin 28-O-alpha-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside		C57H90O24	HBSDEWNSVWHBTJ-KLLXAMJLSA-N	1159.31010	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](OC(C)=O)[C@H]8OC(C)=O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C57H90O24/c1-25-36(63)38(65)41(68)48(74-25)80-45-31(21-58)77-47(43(70)40(45)67)73-23-32-37(64)39(66)42(69)49(78-32)81-51(71)57-18-16-52(4,5)20-29(57)28-10-11-34-53(6)14-13-35(54(7,24-59)33(53)12-15-56(34,9)55(28,8)17-19-57)79-50-46(76-27(3)61)44(75-26(2)60)30(62)22-72-50/h10,25,29-50,58-59,62-70H,11-24H2,1-9H3/t25-,29-,30-,31+,32+,33+,34+,35-,36-,37+,38+,39-,40+,41+,42+,43+,44-,45+,46+,47+,48-,49-,50-,53-,54-,55+,56+,57-/m0/s1	6-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-{(3beta)-3-[(2,3-di-O-acetyl-alpha-L-arabinopyranosyl)oxy]-23-hydroxy-28-oxoolean-12-en-28-yl}-beta-D-glucopyranose		chebi:15734	chebi:47622		reaxys	21902581;	;formula	C57H90O24;	;pmid	21870831
chebi:88455				Arabinosylhypoxanthine		N1=CNC2=C(C1=O)N=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O	InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7+,10?/m1/s1	268.226	UGQMRVRMYYASKQ-KBNQYOMWSA-N	9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one	C10H12N4O5	Ara-HX				cas	7013-16-3;	;hmdb	HMDB03040;	;pmid	7371366	935646	185947	2423028;	;formula	C10H12N4O5;	;metacyc	INOSINE
chebi:79122				2,7-dihydroxy-5-methyl-1-naphthoic acid		218.20540	C12H10O4	2,7-dihydroxy-5-methyl-1-naphthoic acid	Cc1cc(O)cc2c(C(O)=O)c(O)ccc12	InChI=1S/C12H10O4/c1-6-4-7(13)5-9-8(6)2-3-10(14)11(9)12(15)16/h2-5,13-14H,1H3,(H,15,16)	BLBGRTHACSTGEL-UHFFFAOYSA-N		chebi:25483		pmid	18387946;	;formula	C12H10O4;	;metacyc	CPD-16518
chebi:86486				O-methylglutarylcarnitine		methylglutarylcarnitine	289.32480	O-methylglutarylcarnitines	C13H23NO6	C[N+](C)(C)CC(CC([O-])=O)OC([*])=O	methylglutarylcarnitines		chebi:17387		formula	C13H23NO6
chebi:108268				4-methyl-N-[2-[(5-oxo-2,3-dihydrothiazolo[2,3-b]quinazolin-3-yl)methylthio]phenyl]benzamide		CC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2SCC3CSC4=NC5=CC=CC=C5C(=O)N34	C25H21N3O2S2	459.586	XFTXNXNDSSZOSJ-UHFFFAOYSA-N	InChI=1S/C25H21N3O2S2/c1-16-10-12-17(13-11-16)23(29)26-21-8-4-5-9-22(21)31-14-18-15-32-25-27-20-7-3-2-6-19(20)24(30)28(18)25/h2-13,18H,14-15H2,1H3,(H,26,29)		chebi:22702		lincs	LSM-19645;	;formula	C25H21N3O2S2
chebi:117780				N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylmethanesulfonamide		513.692	ORDOAKKGIRZCMJ-XHOYROJHSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	InChI=1S/C25H43N3O6S/c1-18-15-28(19(2)17-29)25(30)22-14-21(26(4)5)11-12-23(22)34-20(3)10-8-9-13-33-24(18)16-27(6)35(7,31)32/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19-,20-,24-/m0/s1	C25H43N3O6S		chebi:24995		lincs	LSM-29229;	;formula	C25H43N3O6S
chebi:28702		chebi:7065	chebi:21443		N(alpha)-t-butoxycarbonyl-L-leucine		C11H21NO4	231.28870	N-(tert-butoxycarbonyl)-L-leucine	InChI=1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m0/s1	CC(C)C[C@H](NC(=O)OC(C)(C)C)C(O)=O	MDXGYYOJGPFFJL-QMMMGPOBSA-N		chebi:23003		cas	13139-15-6;	;pdbechem	BL2;	;kegg	C04301;	;reaxys	1711814;	;formula	C11H21NO4
chebi:99677				2-fluoro-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		ULFQVHHILZHREN-MCFFVMPBSA-N	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C	C24H30FN3O4	443.512	InChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-10-9-17(27-23(29)18-7-5-6-8-20(18)25)11-19(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16-,22+/m1/s1		chebi:24995		lincs	LSM-11056;	;formula	C24H30FN3O4
chebi:87192				phloxine B		C20H2Br4Cl4Na2O5	disodium 2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate	InChI=1S/C20H4Br4Cl4O5.2Na/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2	acid red 92	[Na+].[Na+].[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12	D&C Red No. 28	GVKCHTBDSMQENH-UHFFFAOYSA-L	829.63400	C.I. 45410	phloxine				wikipedia	Phloxine;	;cas	4618-23-9;	;reaxys	6364882;	;formula	C20H2Br4Cl4Na2O5;	;pmid	25608944
chebi:105103				2-[(2-pyridinylthio)methyl]-1H-quinazolin-4-one		269.323	HTDOJXWQGHYADR-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=O)N=C(N2)CSC3=CC=CC=N3	C14H11N3OS	InChI=1S/C14H11N3OS/c18-14-10-5-1-2-6-11(10)16-12(17-14)9-19-13-7-3-4-8-15-13/h1-8H,9H2,(H,16,17,18)				lincs	LSM-16466;	;formula	C14H11N3OS
chebi:130297				LSM-41846		InChI=1S/C20H24N2O3S/c1-2-6-15-9-11-16(12-10-15)20-18(22-19(20)14-23)13-21-26(24,25)17-7-4-3-5-8-17/h2-12,18-23H,13-14H2,1H3/t18-,19-,20-/m0/s1	GQSHJUMLNLRKMB-UFYCRDLUSA-N	372.483	C20H24N2O3S	CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N[C@H]2CO)CNS(=O)(=O)C3=CC=CC=C3				lincs	LSM-41846;	;formula	C20H24N2O3S
chebi:104994				1-[[3-(4-fluorophenyl)-1-(4-methylphenyl)-4-pyrazolyl]methyl]-4-[(1-methyl-2-imidazolyl)methyl]piperazine		C26H29FN6	CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)F)CN4CCN(CC4)CC5=NC=CN5C	444.548	NKVFJSGYMQEBRF-UHFFFAOYSA-N	InChI=1S/C26H29FN6/c1-20-3-9-24(10-4-20)33-18-22(26(29-33)21-5-7-23(27)8-6-21)17-31-13-15-32(16-14-31)19-25-28-11-12-30(25)2/h3-12,18H,13-17,19H2,1-2H3				lincs	LSM-16357;	;formula	C26H29FN6
chebi:51554				1,2-benzoxazole		Indoxazene	4,5-Benzisoxazole	benzisoxazole	1,2-benzoxazole	119.12070	KTZQTRPPVKQPFO-UHFFFAOYSA-N	1-Oxa-2-aza-1H-indene	InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H	c1ccc2oncc2c1	benz(d)isoxazole	C7H5NO				cas	271-95-4;	;beilstein	2154;	;wikipedia	Benzisoxazole;	;reaxys	2154;	;formula	C7H5NO
chebi:122840				2-[(1R,3S,4aR,9aS)-6-[(2-cyclopropyl-1-oxoethyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		InChI=1S/C19H23NO6/c21-9-16-19-14(7-12(25-16)8-18(23)24)13-6-11(3-4-15(13)26-19)20-17(22)5-10-1-2-10/h3-4,6,10,12,14,16,19,21H,1-2,5,7-9H2,(H,20,22)(H,23,24)/t12-,14+,16+,19-/m0/s1	C19H23NO6	361.390	WISUKBIGDPLILZ-AXJQOJOCSA-N	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)O				lincs	LSM-34283;	;formula	C19H23NO6
chebi:15548		chebi:145	chebi:10823		15-dehydro-prostaglandin E1		(13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate	C20H32O5	VXPBDCBTMSKCKZ-XQHNHVHJSA-N	(13E)-11alpha-hydroxy-9,15-dioxoprost-13-en-1-oic acid	352.46508	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1	CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O		chebi:26338		kegg	C04654;	;formula	C20H32O5;	;lipid_maps_instance	LMFA03010146
chebi:86480				O-octadecadienoylcarnitine		423.62910	C25H45NO4	C[N+](C)(C)CC(CC([O-])=O)OC([*])=O	octadecadienoylcarnitines	octadecadienoylcarnitine	O-octadecadienoylcarnitines		chebi:17387		formula	C25H45NO4
chebi:23614				deoxycholate		3alpha,12alpha-dihydroxy-5beta-cholanate	[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC([O-])=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2	InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1	C24H39O4	KXGVEGMKQFWNSR-LLQZFEROSA-M	Desoxycholat	391.56406	deoxycholate	3alpha,12alpha-dihydroxy-5beta-cholan-24-oate		chebi:36235	chebi:9177	chebi:131878		beilstein	3629953;	;gmelin	1774558;	;formula	C24H39O4
chebi:95679				(2R)-2-[(4S,5R)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C26H37N3O5S/c1-19-15-29(20(2)18-30)35(31,32)26-7-6-22(23-5-4-10-27-14-23)13-24(26)34-25(19)17-28(3)16-21-8-11-33-12-9-21/h4-7,10,13-14,19-21,25,30H,8-9,11-12,15-18H2,1-3H3/t19-,20+,25-/m0/s1	IXCMNLOSFSWDKI-DFIYOIEZSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@H]1CN(C)CC4CCOCC4)[C@H](C)CO	C26H37N3O5S	503.656		chebi:35618		lincs	LSM-7058;	;formula	C26H37N3O5S
chebi:132501				fatty acid 17:2		free fatty acid 17:2	C17H30O2	C(=O)(O)*	FA 17:2	45.017		chebi:35366		formula	C17H30O2
chebi:33172				octaphenylene		c1ccc-2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc-21	octaphenylene	InChI=1S/C48H32/c1-2-18-34-33(17-1)35-19-3-4-21-37(35)39-23-7-8-25-41(39)43-27-11-12-29-45(43)47-31-15-16-32-48(47)46-30-14-13-28-44(46)42-26-10-9-24-40(42)38-22-6-5-20-36(34)38/h1-32H/b35-33-,36-34-,39-37-,40-38-,43-41-,44-42-,47-45-,48-46-	C48H32	608.76768	NOAKQZUXUXSOTC-QYONKELQSA-N				beilstein	2550013;	;formula	C48H32
chebi:118349				2-[(2R,5R,6S)-5-[[(2-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(phenylmethyl)acetamide		InChI=1S/C22H26FN3O4/c23-17-8-4-5-9-18(17)25-22(29)26-19-11-10-16(30-20(19)14-27)12-21(28)24-13-15-6-2-1-3-7-15/h1-9,16,19-20,27H,10-14H2,(H,24,28)(H2,25,26,29)/t16-,19-,20-/m1/s1	415.459	SDPGYCOKVZGVFV-NSISKUIASA-N	C1C[C@H]([C@H](O[C@H]1CC(=O)NCC2=CC=CC=C2)CO)NC(=O)NC3=CC=CC=C3F	C22H26FN3O4				lincs	LSM-29798;	;formula	C22H26FN3O4
chebi:108466				4-[4-(4-fluorophenyl)-1-piperazinyl]-N-[4-methyl-2-(4-morpholinyl)-6-quinolinyl]-4-oxobutanamide		505.585	InChI=1S/C28H32FN5O3/c1-20-18-26(33-14-16-37-17-15-33)31-25-7-4-22(19-24(20)25)30-27(35)8-9-28(36)34-12-10-32(11-13-34)23-5-2-21(29)3-6-23/h2-7,18-19H,8-17H2,1H3,(H,30,35)	CC1=CC(=NC2=C1C=C(C=C2)NC(=O)CCC(=O)N3CCN(CC3)C4=CC=C(C=C4)F)N5CCOCC5	C28H32FN5O3	LMHXQQKGADTQJD-UHFFFAOYSA-N				lincs	LSM-19842;	;formula	C28H32FN5O3
chebi:90729				L-glutamylglycyl-L-arginine 2-naphthylamide		L-Glu-Gly-L-Arg 2-naphthylamide	Glu-Gly-Arg 2-naphthylamide	C23H31N7O5	InChI=1S/C23H31N7O5/c24-17(9-10-20(32)33)21(34)28-13-19(31)30-18(6-3-11-27-23(25)26)22(35)29-16-8-7-14-4-1-2-5-15(14)12-16/h1-2,4-5,7-8,12,17-18H,3,6,9-11,13,24H2,(H,28,34)(H,29,35)(H,30,31)(H,32,33)(H4,25,26,27)/t17-,18-/m0/s1	485.537	FDTCBDDRIPULIL-ROUUACIJSA-N	C(=O)([C@@H](N)CCC(=O)O)NCC(=O)N[C@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)CCCNC(=N)N	glutamylglycylarginine 2-naphthylamide	L-alpha-glutamylglycyl-N-naphthalen-2-yl-L-argininamide		chebi:88330	chebi:47923		formula	C23H31N7O5
chebi:92070				3,5-dichloro-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-2-hydroxy-6-methoxybenzamide		347.237	WAOQONBSWFLFPE-VIFPVBQESA-N	C15H20Cl2N2O3	InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1	CCN1CCC[C@H]1CNC(=O)C2=C(C(=CC(=C2OC)Cl)Cl)O		chebi:53443		lincs	LSM-2064;	;formula	C15H20Cl2N2O3
chebi:107904				2-amino-4-[4-(methylthio)phenyl]-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile		InChI=1S/C23H21N3OS/c1-28-17-12-10-15(11-13-17)21-18(14-24)23(25)26(16-6-3-2-4-7-16)19-8-5-9-20(27)22(19)21/h2-4,6-7,10-13,21H,5,8-9,25H2,1H3	387.499	CSC1=CC=C(C=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=CC=C4)N)C#N	C23H21N3OS	ABIJROWADOHEER-UHFFFAOYSA-N				lincs	LSM-19281;	;formula	C23H21N3OS
chebi:107867				1-ethyl-2-[[(1-methyl-2-benzimidazolyl)thio]methyl]benzimidazole		HBEOXHJIXRVGHQ-UHFFFAOYSA-N	322.429	CCN1C2=CC=CC=C2N=C1CSC3=NC4=CC=CC=C4N3C	InChI=1S/C18H18N4S/c1-3-22-16-11-7-5-9-14(16)19-17(22)12-23-18-20-13-8-4-6-10-15(13)21(18)2/h4-11H,3,12H2,1-2H3	C18H18N4S				lincs	LSM-19244;	;formula	C18H18N4S
chebi:17822		chebi:9116	chebi:15081	chebi:26648		serine		InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)	105.09262	MTCFGRXMJLQNBG-UHFFFAOYSA-N	2-amino-3-hydroxypropanoic acid	Serin	Serine	2-Amino-3-hydroxypropionic acid	3-Hydroxyalanine	C3H7NO3	NC(CO)C(O)=O	serine		chebi:33704		wikipedia	Serine;	;beilstein	1721402;	;kegg	C00716;	;gmelin	26429;	;formula	C3H7NO3;	;cas	302-84-1;	;reaxys	1721402;	;knapsack	C00001393
chebi:53679				N-acetyldichloro-L-tyrosine		InChI=1S/C11H11Cl2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18)/t9-/m0/s1	292.11500	NAcDiCIY	N-acetyl-3,5-dichloro-L-tyrosine	CC(=O)N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(O)=O	JXTXIPSILLOFNY-VIFPVBQESA-N	C11H11Cl2NO4		chebi:23697		beilstein	2704121;	;pmid	15589368;	;formula	C11H11Cl2NO4;	;reaxys	2704121
chebi:105916				(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)-(4-morpholinyl)methanone		C17H18N2O4	314.336	COC1=CC2=C(C=C1)C3=C(CC2)C(=NO3)C(=O)N4CCOCC4	XFEFQRWGQSMSCB-UHFFFAOYSA-N	InChI=1S/C17H18N2O4/c1-21-12-3-5-13-11(10-12)2-4-14-15(18-23-16(13)14)17(20)19-6-8-22-9-7-19/h3,5,10H,2,4,6-9H2,1H3				lincs	LSM-17277;	;formula	C17H18N2O4
chebi:124092				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C	InChI=1S/C31H47N3O6S/c1-22-11-14-27(15-12-22)41(37,38)33(7)20-30-23(2)19-34(24(3)21-35)31(36)28-18-26(32(5)6)13-16-29(28)40-25(4)10-8-9-17-39-30/h11-16,18,23-25,30,35H,8-10,17,19-21H2,1-7H3/t23-,24-,25-,30+/m0/s1	C31H47N3O6S	589.789	HYZLHQOJAWWHRH-DNHJLFCISA-N		chebi:24995		lincs	LSM-35534;	;formula	C31H47N3O6S
chebi:79459				16-Propyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol		344.48770	CCC[C@]1(O)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@H]1O	C22H32O3	CVNVHOYBHQEWMN-BTOHRNCKSA-N	InChI=1S/C22H32O3/c1-4-10-22(24)13-19-18-7-5-14-12-15(25-3)6-8-16(14)17(18)9-11-21(19,2)20(22)23/h6,8,12,17-20,23-24H,4-5,7,9-11,13H2,1-3H3/t17-,18-,19+,20-,21+,22+/m1/s1				kegg	C14934;	;formula	C22H32O3
chebi:126856				(6S,7R,8S)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		410.507	KDYLLPKCSGYBGM-MQSCRBSSSA-N	C24H30N2O4	InChI=1S/C24H30N2O4/c1-30-13-5-6-17-9-11-18(12-10-17)23-20-14-25(15-22(28)26(20)21(23)16-27)24(29)19-7-3-2-4-8-19/h9-12,19-21,23,27H,2-4,7-8,13-16H2,1H3/t20-,21-,23-/m1/s1	COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4CCCCC4				lincs	LSM-38419;	;formula	C24H30N2O4
chebi:100671				2-[(3R,6aR,8R,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-thiazolyl)acetamide		InChI=1S/C14H21N3O4S/c18-9-6-16-11-2-1-10(21-12(11)8-20-7-9)5-13(19)17-14-15-3-4-22-14/h3-4,9-12,16,18H,1-2,5-8H2,(H,15,17,19)/t9-,10-,11-,12+/m1/s1	C14H21N3O4S	LPUMVFGYOYFXDR-KKOKHZNYSA-N	327.401	C1C[C@@H]2[C@H](COC[C@@H](CN2)O)O[C@H]1CC(=O)NC3=NC=CS3				lincs	LSM-12045;	;formula	C14H21N3O4S
chebi:28102		chebi:2694	chebi:22539		amylose		4-{(1,4)-alpha-D-Glucosyl}(n-1)-D-glucose	Amylose	Amylose chain	(1->4)-alpha-D-glucopyranan	1,4-alpha-D-Glucan	(C6H10O5)nH2O	(1,4-alpha-D-Glucosyl)n-1	(1,4-alpha-D-Glucosyl)n	(1,4-alpha-D-Glucosyl)n+1	0.0		chebi:37163		wikipedia	Amylose;	;kegg	G10495	D02329	C00718;	;hmdb	HMDB03403;	;formula	(C6H10O5)nH2O;	;cas	9005-82-7;	;pmid	24162153	24299760	24505384	24491702;	;reaxys	8194785
chebi:23495				cyclopentanols				chebi:30879		formula	
chebi:67986		chebi:5360		ginsenoside Rf		(beta,6alpha,12beta)-3,12,20-trihydroxydammar-24-en-6-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	Panaxoside RF	801.01270	UZIOUZHBUYLDHW-XUBRWZAZSA-N	CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1	C42H72O14		chebi:36836	chebi:22798		kegg	C08945;	;hmdb	HMDB34745;	;formula	C42H72O14;	;cas	52286-58-5;	;patent	US2007224297;	;reaxys	5721199;	;metacyc	CPD-15441;	;knapsack	C00003519;	;pmid	21417387	9692222	10823656	12479975	20057152	19513004	11901233	9593902	24173574	16297877	20580705	22031031
chebi:61876				L-homocysteinyl-N(6)-acetyl-L-lysine		CC(=O)NCCCC[C@H](NC(=O)[C@@H](N)CCS)C(O)=O	C12H23N3O4S	InChI=1S/C12H23N3O4S/c1-8(16)14-6-3-2-4-10(12(18)19)15-11(17)9(13)5-7-20/h9-10,20H,2-7,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1	RYCQZSZGQMTRND-UWVGGRQHSA-N	L-homocysteinyl-N(6)-acetyl-L-lysine	Nepsilon-Ac-Nalpha-Hcy-Lys	305.39400	N(2)-L-homocysteinyl-N(6)-acetyl-L-lysine	N(6)-acetyl-N(2)-L-homocysteinyl-L-lysine		chebi:46761		pmid	15131313;	;formula	C12H23N3O4S
chebi:34354				3alpha,17alpha-Dihydroxy-5beta-pregnane-11,20-dione		17alpha-Hydroxy-11-ketopregnanolone	InChI=1S/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-16,18,23,25H,4-11H2,1-3H3/t13-,14-,15+,16+,18-,19+,20+,21+/m1/s1	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	348.477	3alpha,17alpha-Dihydroxy-5beta-pregnane-11,20-dione	C21H32O4	AYEXSTRNLGYBSQ-YOBHSKELSA-N				cas	641-78-1;	;kegg	C14598;	;formula	C21H32O4
chebi:60246				alpha-D-GalNAc-(1->3)-D-Gal		GalNAc-alpha1,3-Gal	C14H25NO11	IXWNIYCPCRHGAE-DFZOHVKFSA-N	alpha-D-GalpNAc-(1->3)-D-Galp	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-D-galactopyranose	Adi saccharide	Adi	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O	Adi saccharide component	alpha-D-N-acetylgalactosaminyl-(1->3)-D-galactose	GalNAcalpha1->3Gal	383.34840	3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-D-galactopyranose	InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10-,11-,12+,13?,14-/m1/s1				beilstein	1356094;	;pmid	17991151	15864747	19913595;	;formula	C14H25NO11;	;reaxys	1356094
chebi:117358				2-[(1S,3R,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		UYPIQWDIZXMNDJ-SNXCTZGFSA-N	C27H27FN4O5	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC5=CC=NC=C5	506.527	InChI=1S/C27H27FN4O5/c28-21-3-1-2-4-22(21)32-27(35)31-17-5-6-23-19(11-17)20-12-18(36-24(15-33)26(20)37-23)13-25(34)30-14-16-7-9-29-10-8-16/h1-11,18,20,24,26,33H,12-15H2,(H,30,34)(H2,31,32,35)/t18-,20+,24+,26-/m1/s1				lincs	LSM-28807;	;formula	C27H27FN4O5
chebi:96711				1-[[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@@H](C)CO	572.718	C29H40N4O6S	InChI=1S/C29H40N4O6S/c1-19-16-33(20(2)18-34)40(36,37)27-14-13-24(12-8-11-23-9-6-7-10-23)15-25(27)38-26(19)17-32(5)29(35)30-28-21(3)31-39-22(28)4/h13-15,19-20,23,26,34H,6-7,9-11,16-18H2,1-5H3,(H,30,35)/t19-,20-,26+/m0/s1	DYHTZISNAWRTSH-CUVVAGTFSA-N		chebi:35618		lincs	LSM-8090;	;formula	C29H40N4O6S
chebi:95085				(5-bromo-3-pyridinyl)-[4-(1-pyrrolidinyl)-1-piperidinyl]methanone		C15H20BrN3O	CQERVFFAOOUFEQ-UHFFFAOYSA-N	InChI=1S/C15H20BrN3O/c16-13-9-12(10-17-11-13)15(20)19-7-3-14(4-8-19)18-5-1-2-6-18/h9-11,14H,1-8H2	338.243	C1CCN(C1)C2CCN(CC2)C(=O)C3=CC(=CN=C3)Br		chebi:26420	chebi:33859		lincs	LSM-6337;	;formula	C15H20BrN3O
chebi:114020				LSM-25452		CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)S(=O)(=O)C3=CC=CC=C3F)C)[C@H](C)CO	HDXAYIIPFHKWCX-CBGDNZLLSA-N	InChI=1S/C24H30FN3O5S/c1-5-8-18-11-19-23(26-12-18)33-21(16(2)13-28(24(19)30)17(3)15-29)14-27(4)34(31,32)22-10-7-6-9-20(22)25/h5-12,16-17,21,29H,13-15H2,1-4H3/t16-,17-,21-/m1/s1	C24H30FN3O5S	491.578		chebi:35358		lincs	LSM-25452;	;formula	C24H30FN3O5S
chebi:62605				cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid		InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/b6-5-	C12H8O4S	CSURGFUIIZATMZ-WAYWQWQTSA-N	(3Z)-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid	248.25500	OC(=O)C(=O)\\C=C/c1sc2ccccc2c1O		chebi:62604		formula	C12H8O4S
chebi:64448				arsonate(1-)		[H][As](O)([O-])=O	InChI=1S/AsH3O3/c2-1(3)4/h1H,(H2,2,3,4)/p-1	hydrogen arsonate	124.93570	BUSBFZWLPXDYIC-UHFFFAOYSA-M	AsH2O3				reaxys	15943183;	;formula	AsH2O3
chebi:91498				N-[4-[[2-methoxy-5-(4-oxo-2,3-dihydro-1H-quinazolin-2-yl)phenyl]methoxy]phenyl]acetamide		InChI=1S/C24H23N3O4/c1-15(28)25-18-8-10-19(11-9-18)31-14-17-13-16(7-12-22(17)30-2)23-26-21-6-4-3-5-20(21)24(29)27-23/h3-13,23,26H,14H2,1-2H3,(H,25,28)(H,27,29)	C24H23N3O4	SRDVQKBYLVCEKX-UHFFFAOYSA-N	417.458	CC(=O)NC1=CC=C(C=C1)OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3)OC				lincs	LSM-1271;	;formula	C24H23N3O4
chebi:94389				N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide		SUDAHWBOROXANE-UHFFFAOYSA-N	482.194	InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)	C1=CC(=C(C=C1I)F)NC2=C(C=CC(=C2F)F)C(=O)NOCC(CO)O	C16H14F3IN2O4		chebi:22495		lincs	LSM-5068;	;formula	C16H14F3IN2O4
chebi:84745				amiloride(1+)		XSDQTOBWRPYKKA-UHFFFAOYSA-O	amiloride cation	[H+].NC(=N)NC(=O)c1nc(Cl)c(N)nc1N	InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)/p+1	230.63400	C6H9ClN7O				formula	C6H9ClN7O
chebi:110597				1-(4-fluorophenyl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		NUZAMTOBMKNCBP-WCJKSRRJSA-N	C24H31FN4O4	InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-10-9-19(11-20(21)23(30)29(3)13-22(15)32-4)28-24(31)27-18-7-5-17(25)6-8-18/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16-,22-/m0/s1	458.527	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-22042;	;formula	C24H31FN4O4
chebi:32374		chebi:27061	chebi:1812	chebi:43108		trans-4-coumaric acid		164.15802	OC(=O)\\C=C\\c1ccc(O)cc1	(E)-3-(4-hydroxyphenyl)-2-propenoic acid	trans-4-hydroxycinnamic acid	trans-p-coumaric acid	(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+	trans-p-hydroxycinnamic acid	(E)-p-hydroxycinnamic acid	C9H8O3	trans-p-Hydroxycinnamate	(2E)-3-(4-hydroxyphenyl)acrylic acid	naringeninic acid	trans-p-coumarinic acid	p-Coumaric acid	(E)-p-coumaric acid	4-Hydroxycinnamic acid	4'-HYDROXYCINNAMIC ACID	NGSWKAQJJWESNS-ZZXKWVIFSA-N		chebi:36090		wikipedia	P-Coumaric_acid;	;beilstein	2207383;	;pdbechem	HC4;	;kegg	C00811;	;hmdb	HMDB02035;	;formula	C9H8O3;	;gmelin	2245630;	;cas	7400-08-0	501-98-4;	;reaxys	2207383;	;knapsack	C00000580	C00000152;	;pmid	12231735	22511179	1057163
chebi:62875				2-methylthio-N(6)-(Delta(2)-isopentenyl)adenosine		N-(3-methylbut-2-en-1-yl)-2-(methylsulfanyl)adenosine	C16H23N5O4S	ms2i6a	N(6)-(delta(2)-Isopentenyl)-2-methylthioadenosine	2-Methyl-thio-N-6-isopentyladenosine	2-Methylthio-N-6-isopentenyladenosine	VZQXUWKZDSEQRR-SDBHATRESA-N	381.45000	InChI=1S/C16H23N5O4S/c1-8(2)4-5-17-13-10-14(20-16(19-13)26-3)21(7-18-10)15-12(24)11(23)9(6-22)25-15/h4,7,9,11-12,15,22-24H,5-6H2,1-3H3,(H,17,19,20)/t9-,11-,12-,15-/m1/s1	2-Methylthio-N(6)-isopentenyladenosine	2-Mtia	CSc1nc(NCC=C(C)C)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1				cas	20859-00-1;	;reaxys	1231165;	;formula	C16H23N5O4S
chebi:132869				cyclomulberrin		InChI=1S/C25H24O6/c1-12(2)5-7-15-17(27)11-18(28)21-23(29)22-20(9-13(3)4)30-19-10-14(26)6-8-16(19)25(22)31-24(15)21/h5-6,8-11,20,26-28H,7H2,1-4H3	3,8,10-trihydroxy-11-(3-methylbut-2-en-1-yl)-6-(2-methylprop-1-en-1-yl)-6H,7H-chromeno[4,3-b]chromen-7-one	CC(C)=CCC=1C(=CC(=C2C(C=3C(C=C(C)C)OC=4C=C(C=CC4C3OC12)O)=O)O)O	C25H24O6	420.455	SYFDWXWLRGHYAJ-UHFFFAOYSA-N		chebi:3992		hmdb	HMDB30688;	;formula	C25H24O6;	;cas	19275-51-5;	;pmid	8435100	22297755	19149258	20815207	7903365;	;knapsack	C00004061;	;reaxys	1631347
chebi:125079				LSM-36541		InChI=1S/C21H24N2O2S/c1-3-4-16-7-9-17(10-8-16)21-19-13-23(14-20(21)22-19)26(24,25)18-11-5-15(2)6-12-18/h3-12,19-22H,13-14H2,1-2H3/t19-,20+,21?	368.494	C21H24N2O2S	OZLFPTWUGOWJAU-WCRBZPEASA-N	CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)S(=O)(=O)C4=CC=C(C=C4)C		chebi:35358		lincs	LSM-36541;	;formula	C21H24N2O2S
chebi:128311				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C31H39N3O5S	565.726	InChI=1S/C31H39N3O5S/c1-22-18-34(23(2)21-35)31(36)17-27-16-28(32-40(4,37)38)14-15-29(27)39-30(22)20-33(3)19-24-10-12-26(13-11-24)25-8-6-5-7-9-25/h5-16,22-23,30,32,35H,17-21H2,1-4H3/t22-,23+,30+/m1/s1	XYJNBNRQTGEDGH-HFZPWKHCSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO				lincs	LSM-39866;	;formula	C31H39N3O5S
chebi:94536				(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-methylpiperidine		C20H22FNO3	343.393	InChI=1S/C20H22FNO3/c1-22-9-8-18(14-2-4-16(21)5-3-14)15(11-22)12-23-17-6-7-19-20(10-17)25-13-24-19/h2-7,10,15,18H,8-9,11-13H2,1H3/t15-,18-/m0/s1	CN1CC[C@H]([C@@H](C1)COC2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)F	MOJZPKOBKCXNKG-YJBOKZPZSA-N				lincs	LSM-5362;	;formula	C20H22FNO3
chebi:111721				1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C27H38N4O6S/c1-17(2)28-27(34)30(6)15-25-19(4)14-31(20(5)16-32)26(33)23-13-21(9-12-24(23)37-25)29-38(35,36)22-10-7-18(3)8-11-22/h7-13,17,19-20,25,29,32H,14-16H2,1-6H3,(H,28,34)/t19-,20+,25-/m1/s1	HJQIIGSKSQOFKI-OHUGHZGNSA-N	546.681	C27H38N4O6S	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO		chebi:35358		lincs	LSM-23135;	;formula	C27H38N4O6S
chebi:98927				2-[(1R,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCCOC	C21H31N3O6	ZSBYESKXZOGBOW-QYDULMRYSA-N	InChI=1S/C21H31N3O6/c1-24(2)11-20(27)23-13-4-5-17-15(8-13)16-9-14(10-19(26)22-6-7-28-3)29-18(12-25)21(16)30-17/h4-5,8,14,16,18,21,25H,6-7,9-12H2,1-3H3,(H,22,26)(H,23,27)/t14-,16+,18+,21-/m0/s1	421.488		chebi:22475		lincs	LSM-10306;	;formula	C21H31N3O6
chebi:103175				LSM-14520		RFSXMDVZFWHRJB-RKGZYEPBSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@H](C)C(C)C)[C@H](C)CO	InChI=1S/C29H41N3O4/c1-19(2)22(5)30-29(35)31(6)16-27-20(3)15-32(21(4)17-33)28(34)26-14-10-9-13-25(26)24-12-8-7-11-23(24)18-36-27/h7-14,19-22,27,33H,15-18H2,1-6H3,(H,30,35)/t20-,21-,22-,27+/m1/s1	C29H41N3O4	495.655				lincs	LSM-14520;	;formula	C29H41N3O4
chebi:70157				(3R)-7-methoxy-alpha-dunnione, (-)-		AWHRZPYMXDYJBL-HOKWILEXSA-N	274.31170	InChI=1S/C16H18O4/c1-8-16(2,3)12-13(17)10-6-5-9(19-4)7-11(10)14(18)15(12)20-8/h5-8,12,15H,1-4H3/t8-,12?,15?/m1/s1	C16H18O4	COc1ccc2C(=O)C3C(O[C@H](C)C3(C)C)C(=O)c2c1	(-)-(2R)-7-methoxy-2,3,3-trimethyl-3a,9a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione				pmid	21174407;	;formula	C16H18O4
chebi:73851				1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine		493.615	(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropyl 2-(trimethylammonio)ethyl phosphate	PC 16:1(9Z)/0:0	LPC(16:1(9Z)/0:0)	1-palmitoleoyl-glycerophosphocholine	LysoPC(16:1(9Z)/0:0)	InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/b11-10-/t23-/m1/s1	GPC(16:1(9Z))	lysophosphatidylcholine(16:1(9Z)/0:0)	PC(16:1(9Z)/0:0)	GPC(16:1)	C24H48NO7P	LFUDDCMNKWEORN-ZXEGGCGDSA-N	LPC 16:1(9Z)/0:0	1-palmitoleoyl-GPC	1-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine	O(C(=O)CCCCCCC/C=C\\CCCCCC)C[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])O	LysoPC 16:1(9Z)/0:0	1-Palmitoleoyl-glycero-3-phosphocholine		chebi:58168	chebi:64560		hmdb	HMDB10383;	;reaxys	5655170;	;formula	C24H48NO7P;	;lipid_maps_instance	LMGP01050022
chebi:10044				Wuweizisu C		Wuweizisu C	InChI=1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3/t11-,12+	COc1c2OCOc2cc2C[C@H](C)[C@H](C)Cc3cc4OCOc4c(OC)c3-c12	HTBWBWWADZJXID-TXEJJXNPSA-N	384.423	Schizandrin C	C22H24O6				cas	61301-33-5;	;kegg	C10893;	;knapsack	C00002634;	;formula	C22H24O6
chebi:39360				3,5-dinitrophenol		3,5-dinitrophenol	Oc1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O	C6H4N2O5	184.10640	UEMBNLWZFIWQFL-UHFFFAOYSA-N	InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H		chebi:39352		cas	586-11-8;	;beilstein	1879348;	;gmelin	102401;	;formula	C6H4N2O5
chebi:119133				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]ethanesulfonamide		RUXRIVSLYZEBAJ-IHRRRGAJSA-N	C15H26N2O5S	346.444	InChI=1S/C15H26N2O5S/c1-2-23(20,21)16-13-7-6-12(22-14(13)11-18)10-15(19)17-8-4-3-5-9-17/h6-7,12-14,16,18H,2-5,8-11H2,1H3/t12-,13-,14-/m0/s1	CCS(=O)(=O)N[C@H]1C=C[C@H](O[C@H]1CO)CC(=O)N2CCCCC2				lincs	LSM-30582;	;formula	C15H26N2O5S
chebi:105373				1-(4-chlorophenyl)-N-(2-furanylmethyl)-N-[[1-(2-methylbutan-2-yl)-5-tetrazolyl]methyl]methanamine		InChI=1S/C19H24ClN5O/c1-4-19(2,3)25-18(21-22-23-25)14-24(13-17-6-5-11-26-17)12-15-7-9-16(20)10-8-15/h5-11H,4,12-14H2,1-3H3	373.880	CCC(C)(C)N1C(=NN=N1)CN(CC2=CC=C(C=C2)Cl)CC3=CC=CO3	XUXVUUBDVADVNV-UHFFFAOYSA-N	C19H24ClN5O				lincs	LSM-16736;	;formula	C19H24ClN5O
chebi:94432				4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-propan-2-yl ester		QVGAECMHUSHDCG-UHFFFAOYSA-N	InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,14,16H,1-5H3	CC1=NC(=C(C(C1C(=O)OC)C2=CC=CC3=NON=C32)C(=O)OC(C)C)C	C19H21N3O5	371.388				lincs	LSM-5130;	;formula	C19H21N3O5
chebi:62174				alpha-D-ManpAc-(1-P-6)-alpha-D-ManpAc-(1-P-6)-alpha-D-ManpAc		alpha-D-ManAc-(1-P-6)-alpha-D-ManAc-(1-P-6)-alpha-D-ManAc	N-acetyl-alpha-D-mannosaminyl-(1-P-6)-N-acetyl-alpha-D-mannosaminyl-(1-P-6)-N-acetyl-alpha-D-mannosamine	787.55260	CC(=O)N[C@@H]1[C@@H](O)O[C@H](COP(O)(=O)O[C@H]2O[C@H](COP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@@H]1O	C24H43N3O22P2	InChI=1S/C24H43N3O22P2/c1-7(29)25-13-19(35)17(33)11(45-22(13)38)5-43-50(39,40)49-24-15(27-9(3)31)21(37)18(34)12(47-24)6-44-51(41,42)48-23-14(26-8(2)30)20(36)16(32)10(4-28)46-23/h10-24,28,32-38H,4-6H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)(H,39,40)(H,41,42)/t10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22+,23-,24-/m1/s1	NVQOGNYAYZPCPP-FHZFFLEESA-N				pmid	12355530;	;formula	C24H43N3O22P2
chebi:67934				ophioglonol		InChI=1S/C16H12O7/c17-6-9-15(22)14-12(21)4-8(18)5-13(14)23-16(9)7-1-2-10(19)11(20)3-7/h1-5,17-21H,6H2	C16H12O7	OCc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1	316.26230	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(hydroxymethyl)-4H-chromen-4-one	NWYYMLNNXGJOKK-UHFFFAOYSA-N				pmid	21401115	15787440;	;formula	C16H12O7;	;reaxys	15768997
chebi:65901				floribundasaponin A		InChI=1S/C33H52O9/c1-17-7-12-32(39-16-17)18(2)33(38)25(42-32)14-23-21-6-5-19-13-20(8-10-30(19,3)22(21)9-11-31(23,33)4)40-29-28(37)27(36)26(35)24(15-34)41-29/h5,17-18,20-29,34-38H,6-16H2,1-4H3/t17-,18-,20+,21-,22+,23+,24-,25+,26-,27+,28-,29-,30+,31+,32-,33-/m1/s1	592.76060	[H][C@@]1(O[C@H]2CC[C@@]3(C)C(C2)=CC[C@]2([H])[C@]3([H])CC[C@@]3(C)[C@@]2([H])C[C@]2([H])O[C@]4(CC[C@@H](C)CO4)[C@@H](C)[C@]32O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	pennogenin-3-O-beta-D-glucopyranoside	C33H52O9	(3beta,25R)-17-hydroxyspirost-5-en-3-yl beta-D-glucopyranoside	CGQPDIYJWNSEQF-BJNUSKFXSA-N		chebi:22798		reaxys	5387054;	;formula	C33H52O9;	;pmid	18481024
chebi:53045				octaprenyl diphosphate		InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)	IKKLDISSULFFQO-UHFFFAOYSA-N	C40H68O7P2	722.91120	[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C	3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl trihydrogen diphosphate		chebi:37531		formula	C40H68O7P2
chebi:92285				2-furanyl-[4-[2-(2-methoxyphenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone		479.531	C28H25N5O3	InChI=1S/C28H25N5O3/c1-35-24-11-6-5-10-21(24)23-18-26-29-22(20-8-3-2-4-9-20)19-27(33(26)30-23)31-13-15-32(16-14-31)28(34)25-12-7-17-36-25/h2-12,17-19H,13-16H2,1H3	KCEINUXVJMDYCM-UHFFFAOYSA-N	COC1=CC=CC=C1C2=NN3C(=C2)N=C(C=C3N4CCN(CC4)C(=O)C5=CC=CO5)C6=CC=CC=C6				lincs	LSM-2344;	;formula	C28H25N5O3
chebi:79542				2,3-dihydro-2-(4-hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one		C18H18O6	COc1cc2OC(CC(=O)c2c(OC)c1OC)c1ccc(O)cc1	2-(4-hydroxyphenyl)-5,6,7-trimethoxy-2,3-dihydro-4H-chromen-4-one	InChI=1S/C18H18O6/c1-21-15-9-14-16(18(23-3)17(15)22-2)12(20)8-13(24-14)10-4-6-11(19)7-5-10/h4-7,9,13,19H,8H2,1-3H3	PDGDCUUTDPJPTI-UHFFFAOYSA-N	4'-Hydroxy-5,6,7-trimethoxyflavanone	330.33190		chebi:25240	chebi:38748		kegg	C15019;	;knapsack	C00008277;	;formula	C18H18O6;	;reaxys	1264950
chebi:28732		chebi:3442	chebi:23047		Carvone oxide		C10H14O2	Carvone oxide	166.217	InChI=1S/C10H14O2/c1-6(2)7-4-8(11)10(3)9(5-7)12-10/h7,9H,1,4-5H2,2-3H3/t7-,9+,10-/m0/s1	CC(=C)[C@@H]1C[C@H]2O[C@@]2(C)C(=O)C1	YGMNGQDLUQECTO-SFGNSQDASA-N	carvone oxide				cas	18383-49-8	36616-60-1;	;kegg	C09841;	;knapsack	C00003030;	;formula	C10H14O2
chebi:127479				N-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C29H40N4O7S/c1-21-18-33(22(2)20-34)29(36)25-17-23(30-28(35)11-12-32-13-15-39-16-14-32)9-10-26(25)40-27(21)19-31(3)41(37,38)24-7-5-4-6-8-24/h4-10,17,21-22,27,34H,11-16,18-20H2,1-3H3,(H,30,35)/t21-,22-,27-/m0/s1	TVSKJTJGUYONLO-BERHBOFZSA-N	C29H40N4O7S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO	588.718				lincs	LSM-39037;	;formula	C29H40N4O7S
chebi:66670				maoecrystal Z		InChI=1S/C22H30O6/c1-12(10-23)14-8-15(28-13(2)24)16-21-7-5-6-20(3,4)17(21)18(25)22(16,9-14)19(26)27-11-21/h10,14-18,25H,1,5-9,11H2,2-4H3/t14-,15-,16+,17-,18+,21-,22+/m1/s1	[H][C@]12[C@H](O)[C@]34C[C@@H](C[C@@H](OC(C)=O)[C@@]3([H])[C@@]1(CCCC2(C)C)COC4=O)C(=C)C=O	WAOUILKFOLDIAX-NJOKITKISA-N	(4aS,4bS,5R,7S,8aS,9S,9aR)-9-hydroxy-1,1-dimethyl-10-oxo-7-(3-oxoprop-1-en-2-yl)decahydro-4bH-4a,8a-(methanooxymethano)fluoren-5-yl acetate	390.47000	6beta-hydroxy-11alpha-acetoxy-6,7:8,15-di-seco-7,20-olide-6,8-cyclo-ent-kaur-16-en-15-aldehyde	C22H30O6		chebi:18946	chebi:47622	chebi:17478		reaxys	10606514;	;formula	C22H30O6;	;pmid	17020288
chebi:52030				murideoxycholic acid		3alpha,6beta-Dihydroxy-5beta-cholanic acid	392.57200	Murideoxycholate	6beta-Hydroxylithocholate	InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1	DGABKXLVXPYZII-PLYQRAMGSA-N	C24H40O4	Murocholic acid	[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O	3alpha,6beta-dihydroxycholan-24-oic acid	6beta-hydroxylithocholic acid		chebi:36835		kegg	C15515;	;hmdb	HMDB00811;	;pmid	8315264	24399466;	;formula	C24H40O4;	;lipid_maps_instance	LMST04010025
chebi:32828				D-threoninium		(1R,2S)-1-carboxy-2-hydroxypropan-1-aminium	C4H10NO3	AYFVYJQAPQTCCC-STHAYSLISA-O	C[C@H](O)[C@@H]([NH3+])C(O)=O	120.12714	InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/t2-,3+/m0/s1	D-threonine cation	D-threoninium		chebi:32833		formula	C4H10NO3
chebi:122510				1-(3,5-dimethyl-4-isoxazolyl)-3-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		473.566	InChI=1S/C24H35N5O5/c1-14-11-28(5)15(2)13-33-20-9-8-18(10-19(20)23(30)29(6)12-21(14)32-7)25-24(31)26-22-16(3)27-34-17(22)4/h8-10,14-15,21H,11-13H2,1-7H3,(H2,25,26,31)/t14-,15-,21-/m1/s1	C24H35N5O5	TWDPSDBESUIWDD-VTJXTGGHSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-33953;	;formula	C24H35N5O5
chebi:31248				azosemide		azosemida	Diart	2-chloro-5-(1H-tetrazol-5-yl)-4-[(thiophen-2-ylmethyl)amino]benzenesulfonamide	azosemide	HMEDEBAJARCKCT-UHFFFAOYSA-N	C12H11ClN6O2S2	2-chloro-5-(1H-tetrazol-5-yl)-N(4)-2-thenylsulfanilamide	InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19)	370.83800	azosemidum	NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl	5-(4'-chloro-5'-sulfamoyl-2'-thenylaminophenyl)tetrazole		chebi:35358		wikipedia	Azosemide;	;beilstein	1178491;	;kegg	D01323;	;formula	C12H11ClN6O2S2;	;cas	27589-33-9;	;patent	US3665002	DE1815922;	;pmid	512891	8785379	14520682	1563700	428188	6617067
chebi:26387				purine 2'-deoxyribonucleoside diphosphate		purine 2'-deoxyribonucleoside diphosphates		chebi:26391	chebi:17955		
chebi:110715				(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxopropylamino)-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		462.583	InChI=1S/C24H38N4O5/c1-8-22(29)26-18-9-10-20-19(11-18)23(30)27(6)13-21(32-7)16(4)12-28(17(5)14-33-20)24(31)25-15(2)3/h9-11,15-17,21H,8,12-14H2,1-7H3,(H,25,31)(H,26,29)/t16-,17+,21-/m1/s1	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)NC(C)C)C	MRVBJXLMKDIORH-LLGFUMIMSA-N	C24H38N4O5		chebi:24995		lincs	LSM-22160;	;formula	C24H38N4O5
chebi:98385				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide		466.454	JHFKDWZHMFMOKL-GBESFXJTSA-N	C22H25F3N4O4	C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)NC2=CC=C(C=C2)C(F)(F)F)CO)NC(=O)C3=CN=CC=C3	InChI=1S/C22H25F3N4O4/c23-22(24,25)15-3-5-16(6-4-15)28-21(32)27-11-9-17-7-8-18(19(13-30)33-17)29-20(31)14-2-1-10-26-12-14/h1-6,10,12,17-19,30H,7-9,11,13H2,(H,29,31)(H2,27,28,32)/t17-,18-,19+/m0/s1				lincs	LSM-9764;	;formula	C22H25F3N4O4
chebi:93025				4-methoxy-2-(4-propoxyphenyl)quinazoline		C18H18N2O2	InChI=1S/C18H18N2O2/c1-3-12-22-14-10-8-13(9-11-14)17-19-16-7-5-4-6-15(16)18(20-17)21-2/h4-11H,3,12H2,1-2H3	YWKHKRITRQRVIW-UHFFFAOYSA-N	294.348	CCCOC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)OC				lincs	LSM-3300;	;formula	C18H18N2O2
chebi:107284				N-(2-methoxycyclohexyl)-3,4-dimethylaniline		CC1=C(C=C(C=C1)NC2CCCCC2OC)C	InChI=1S/C15H23NO/c1-11-8-9-13(10-12(11)2)16-14-6-4-5-7-15(14)17-3/h8-10,14-16H,4-7H2,1-3H3	233.350	CCKVKDWMBPBQII-UHFFFAOYSA-N	C15H23NO				lincs	LSM-18638;	;formula	C15H23NO
chebi:126596				[(1R,2aR,8bR)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone		WOAUBZGAPTUEMV-CCDWMCETSA-N	C26H25ClN2O3	448.942	InChI=1S/C26H25ClN2O3/c1-32-19-9-6-8-17(13-19)26(31)29-15-23-25(20-10-3-5-12-22(20)29)24(16-30)28(23)14-18-7-2-4-11-21(18)27/h2-13,23-25,30H,14-16H2,1H3/t23-,24-,25+/m0/s1	COC1=CC=CC(=C1)C(=O)N2C[C@H]3[C@H]([C@@H](N3CC4=CC=CC=C4Cl)CO)C5=CC=CC=C52				lincs	LSM-38160;	;formula	C26H25ClN2O3
chebi:119183				LSM-30632		InChI=1S/C32H44N4O4/c1-20(2)23(5)33-32(39)34(6)17-28-21(3)16-36(22(4)18-37)31(38)30-29(25-13-9-8-12-24(25)19-40-28)26-14-10-11-15-27(26)35(30)7/h8-15,20-23,28,37H,16-19H2,1-7H3,(H,33,39)/t21-,22-,23-,28-/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@@H](C)C(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO	C32H44N4O4	548.717	BIOSPGAGQAHCPR-AMZZYFJHSA-N		chebi:46867		lincs	LSM-30632;	;formula	C32H44N4O4
chebi:115451				2-thiophen-2-yl-N-(3-thiophenylmethylideneamino)-4-quinolinecarboxamide		InChI=1S/C19H13N3OS2/c23-19(22-20-11-13-7-9-24-12-13)15-10-17(18-6-3-8-25-18)21-16-5-2-1-4-14(15)16/h1-12H,(H,22,23)	363.459	C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=CS3)C(=O)NN=CC4=CSC=C4	C19H13N3OS2	CEYVFPCBJTWVIV-UHFFFAOYSA-N				lincs	LSM-26908;	;formula	C19H13N3OS2
chebi:89344				cis-4-Hydroxycyclohexylacetic acid		C(CC1CCC(CC1)O)(=O)O	158.195	InChI=1S/C8H14O3/c9-7-3-1-6(2-4-7)5-8(10)11/h6-7,9H,1-5H2,(H,10,11)	cis-4-Hydroxycyclohexylacetate	ALTAAUJNHYWOGS-UHFFFAOYSA-N	2-(4-hydroxycyclohexyl)acetic acid	4-Hydroxycyclohexylacetate	4-Hydroxy-cyclohexylessigsaeure	C8H14O3				cas	68592-22-3;	;hmdb	HMDB00451;	;pmid	24029555;	;formula	C8H14O3
chebi:116265				N-(3-methylphenyl)-4-[4-(4-morpholinyl)-3-nitrophenyl]-1-phthalazinamine		InChI=1S/C25H23N5O3/c1-17-5-4-6-19(15-17)26-25-21-8-3-2-7-20(21)24(27-28-25)18-9-10-22(23(16-18)30(31)32)29-11-13-33-14-12-29/h2-10,15-16H,11-14H2,1H3,(H,26,28)	RLDJXJNLXMWGOA-UHFFFAOYSA-N	C25H23N5O3	441.483	CC1=CC(=CC=C1)NC2=NN=C(C3=CC=CC=C32)C4=CC(=C(C=C4)N5CCOCC5)[N+](=O)[O-]				lincs	LSM-27720;	;formula	C25H23N5O3
chebi:98722				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-pyridinecarboxamide		C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@@H]3C=C[C@H]([C@H](O3)CO)NC(=O)C4=CC=NC=C4	InChI=1S/C24H28N4O4/c29-17-22-21(26-24(31)18-8-10-25-11-9-18)7-6-20(32-22)16-23(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-11,20-22,29H,12-17H2,(H,26,31)/t20-,21+,22+/m0/s1	436.504	C24H28N4O4	BQXPJFPCKYJDQK-BHDDXSALSA-N				lincs	LSM-10101;	;formula	C24H28N4O4
chebi:42709				[(2,2-dimethylpropanoyl)oxy]methyl (6R,7R)-7-\{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino\}-3-[(carbamoyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate		WVPAABNYMHNFJG-QDVBXLKVSA-N	InChI=1S/C23H29N5O8S2/c1-5-6-12(13-9-38-21(24)26-13)16(29)27-14-17(30)28-15(11(7-34-22(25)33)8-37-18(14)28)19(31)35-10-36-20(32)23(2,3)4/h6,9,14,18H,5,7-8,10H2,1-4H3,(H2,24,26)(H2,25,33)(H,27,29)/b12-6-/t14-,18-/m1/s1	2,2-DIMETHYLPROPANOYLOXYMETHYL (6R,7R)-7-[(Z)-2-(2-AMINOTHIAZOL-4-YL)PENT-2-ENYLAMINO]-3-CARBAMOYLOXYMETHYL-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLATE	[H]N([H])C(=O)OC([H])([H])C1=C(N2C(=O)[C@@]([H])(N([H])C(=O)C(=C(\\[H])C([H])([H])C([H])([H])[H])\\c3nc(sc3[H])N([H])[H])[C@@]2([H])SC1([H])[H])C(=O)OC([H])([H])OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]	567.63726		chebi:38311		pdbechem	FXM;	;formula	
chebi:59319				alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp		alpha-D-Gal(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man	LSAKLQNQHXTPFN-HLJUHOIZSA-N	C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O	3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranose	C18H32O14	InChI=1S/C18H32O14/c1-5-6(21)2-7(22)17(28-5)31-14-11(24)9(4-20)29-16(27)15(14)32-18-13(26)12(25)10(23)8(3-19)30-18/h5-27H,2-4H2,1H3/t5-,6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+,17-,18-/m1/s1	alpha-D-abequopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranose	472.43830	alpha-D-abequosyl-(1->3)-[alpha-D-galactosyl-(1->2)]-alpha-D-mannose	alpha-D-abequosyl-(1-3)-[alpha-D-galactosyl-(1-2)]-alpha-D-mannose				pmid	7513555;	;formula	C18H32O14
chebi:130752				[(8S,9S,10S)-9-(4-bromophenyl)-6-(2-pyridinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C21H26BrN3O/c22-17-8-6-16(7-9-17)21-19-14-24(13-18-5-1-2-10-23-18)11-3-4-12-25(19)20(21)15-26/h1-2,5-10,19-21,26H,3-4,11-15H2/t19-,20-,21+/m1/s1	C21H26BrN3O	C1CCN2[C@H](CN(C1)CC3=CC=CC=N3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)Br	416.355	HJWSQNVGAXLPTC-NJYVYQBISA-N				lincs	LSM-42301;	;formula	C21H26BrN3O
chebi:7596				nitroprusside		[Fe(CN)5(NO)](2-)	Nitroprusside	pentacyanidonitrosylferrate(III)	O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N	InChI=1S/5CN.Fe.NO/c5*1-2;;1-2/q;;;;;2*-1	pentacyanidonitrosylferrate(2-)	Nitroferricyanide	C5FeN6O	215.93834	ASPOIVQEUUCDQT-UHFFFAOYSA-N				cas	15078-28-1;	;drugbank	DB00325;	;kegg	C07269;	;molbase	329;	;formula	C5FeN6O
chebi:9920				Valclavam		Valclavam	329.349	YCGXMNQNHBKSKZ-YNWZBRBLSA-N	C14H23N3O6	InChI=1S/C14H23N3O6/c1-6(2)11(15)13(20)16-12(14(21)22)8(18)3-7-5-17-9(19)4-10(17)23-7/h6-8,10-12,18H,3-5,15H2,1-2H3,(H,16,20)(H,21,22)/t7-,8?,10-,11-,12?/m0/s1	CC(C)[C@H](N)C(=O)NC(C(O)C[C@H]1CN2[C@H](CC2=O)O1)C(O)=O		chebi:16670		kegg	C06668;	;formula	C14H23N3O6
chebi:123933				N-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C29H39FN4O7S	606.708	InChI=1S/C29H39FN4O7S/c1-20-17-34(21(2)19-35)29(37)25-16-23(31-28(36)10-11-33-12-14-40-15-13-33)6-9-26(25)41-27(20)18-32(3)42(38,39)24-7-4-22(30)5-8-24/h4-9,16,20-21,27,35H,10-15,17-19H2,1-3H3,(H,31,36)/t20-,21+,27+/m0/s1	NKFYFMCKJSWXRC-FYQCMVGJSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO				lincs	LSM-35375;	;formula	C29H39FN4O7S
chebi:65505				bistratamide F		532.65600	(4S,7R,8S,11S,15S,18S)-7-methyl-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1(5,8).1(12,15)]tetracosa-1(21),5(24),12(23),19(22)-tetraene-2,9,16-trione	C25H36N6O5S	PVKWKGXPRJQDIZ-XZHCTYTHSA-N	[H][C@@]12COC(=N1)[C@@H](NC(=O)[C@@]1([H])N=C(O[C@@H]1C)[C@@H](NC(=O)c1csc(n1)[C@@H](NC2=O)C(C)C)C(C)C)C(C)C	InChI=1S/C25H36N6O5S/c1-10(2)16-23-26-14(8-35-23)20(32)30-18(12(5)6)25-27-15(9-37-25)21(33)28-17(11(3)4)24-31-19(13(7)36-24)22(34)29-16/h9-14,16-19H,8H2,1-7H3,(H,28,33)(H,29,34)(H,30,32)/t13-,14+,16+,17+,18+,19+/m1/s1		chebi:24613		chemspider	9235654;	;pmid	12608858;	;formula	C25H36N6O5S;	;reaxys	9453053
chebi:3537		chebi:235235		cefaloridine		Cefaloridin	(6R,7R)-8-oxo-3-(pyridinium-1-ylmethyl)-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	N-(7-((2-Thienyl)acetamido)ceph-3-em-3-ylmethyl)pyridinium-4-carboxylate	Cephaloridinum	C19H18N3O4S2	cefaloridine	Cepaloridin	Cephaloridin	InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1	3-(pyridinium-1-ylmethyl)-7beta-[(2-thienylacetyl)amino]-3,4-didehydrocepham-4-carboxylate	Cephaloridine	Cepalorin	[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)Cc1cccs1)C([O-])=O	N-(7-(2'-Thienylacetamidoceph-3-ylmethyl))-pyridinium-2-carboxylate	Ceflorin	cefaloridinum	7-((2-Thienyl)acetamido)-3-(1-pyridylmethyl)cephalosporanic acid	cefaloridina	Cefalorizin	CZTQZXZIADLWOZ-CRAIPNDOSA-N	415.48600		chebi:23066		wikipedia	Cephaloridine;	;cas	50-59-9;	;kegg	C11754	D01075;	;formula	C19H18N3O4S2;	;beilstein	4166301;	;reaxys	4166301;	;pmid	12569987	14226120	724127	2083978	4868829	5325246	5740219
chebi:114600				N-[2-[[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-furancarboxamide		C24H26N4O4S	466.555	InChI=1S/C24H26N4O4S/c29-21(15-26-23(30)20-8-3-13-32-20)28(16-19-7-4-14-33-19)22(17-9-11-25-12-10-17)24(31)27-18-5-1-2-6-18/h3-4,7-14,18,22H,1-2,5-6,15-16H2,(H,26,30)(H,27,31)	UJEGVGXAONEETB-UHFFFAOYSA-N	C1CCC(C1)NC(=O)C(C2=CC=NC=C2)N(CC3=CC=CS3)C(=O)CNC(=O)C4=CC=CO4		chebi:16670		lincs	LSM-26062;	;formula	C24H26N4O4S
chebi:8182				phyllospadine		COc1c(O)c(C2CCCN2C)c2oc(cc(=O)c2c1O)-c1ccc(O)cc1	5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(1-methylpyrrolidin-2-yl)-4H-1-benzopyran-4-one	383.39450	MHPSUMPGWBYSSV-UHFFFAOYSA-N	InChI=1S/C21H21NO6/c1-22-9-3-4-13(22)16-18(25)21(27-2)19(26)17-14(24)10-15(28-20(16)17)11-5-7-12(23)8-6-11/h5-8,10,13,23,25-26H,3-4,9H2,1-2H3	C21H21NO6		chebi:25401		agr	IND81023035;	;kegg	C10609;	;formula	C21H21NO6;	;lipid_maps_instance	LMPK12111158;	;cas	76540-48-2;	;reaxys	7103780;	;knapsack	C00002354
chebi:27910		chebi:2257	chebi:20788		7-dehydrodesmosterol		382.62178	7-Dehydrodesmosterol	24-dehydroprovitamin D3	C27H42O	Cholesta-5,7,24-triene-3beta-ol	(3beta)-cholesta-5,7,24-trien-3-ol	[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC=C(C)C	RUSSPKPUXDSHNC-DDPQNLDTSA-N	cholesta-5,7,24-trien-3beta-ol	InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9-10,19,21,23-25,28H,6,8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1		chebi:35348		cas	1715-86-2;	;beilstein	2569831;	;kegg	C05107;	;formula	C27H42O;	;lipid_maps_instance	LMST01010121
chebi:66990				N-(tetracosanoyl)-4-hydroxyeicosasphinganine		CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC	DFLSLCOGWUJURA-KZRDWULCSA-N	C44H89NO4	696.18180	N-tetracosanoyl-C20-phytosphingosine	Cer(t20:0/24:0)	N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]tetracosanamide	PHC-B 20:0/24:0	N-(tetracosanoyl)-4-hydroxyicosasphinganine	InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h41-42,44,46-47,49H,3-40H2,1-2H3,(H,45,48)/t41-,42+,44-/m0/s1		chebi:71985		formula	C44H89NO4;	;lipid_maps_instance	LMSP02030013
chebi:18136		chebi:19919	chebi:1419	chebi:11718		3-(2,3-dihydroxyphenyl)propanoic acid		3,4-dihydroxyhydrocinnamic acid	3-(2,3-dihydroxyphenyl)propanoic acid	2,3-dihyrroxybenzenepropanoic acid	hydrocaffeic acid	2,3-DHP	2,3-Dihydroxyphenylpropionic acid	OC(=O)CCc1cccc(O)c1O	QZDSXQJWBGMRLU-UHFFFAOYSA-N	C9H10O4	2,3-dihydroxy-beta-phenylpropionic acid	2,3-Dhppa	182.17330	InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)	3-(2,3-dihydroxyphenyl)propionic acid		chebi:25384		beilstein	2938830;	;cas	3714-73-6;	;kegg	C04044;	;formula	C9H10O4
chebi:113078				4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(2-pyridinyl)-1-benzimidazolyl]methyl]-1H-1,2,4-triazole-5-thione		InChI=1S/C23H18N6O2S/c32-23-27-26-21(29(23)15-8-9-19-20(13-15)31-12-11-30-19)14-28-18-7-2-1-5-16(18)25-22(28)17-6-3-4-10-24-17/h1-10,13H,11-12,14H2,(H,27,32)	442.495	C23H18N6O2S	C1COC2=C(O1)C=CC(=C2)N3C(=NNC3=S)CN4C5=CC=CC=C5N=C4C6=CC=CC=N6	FALMRISDPCTNLZ-UHFFFAOYSA-N				lincs	LSM-24488;	;formula	C23H18N6O2S
chebi:110709				(5R,6R,9R)-14-[[anilino(oxo)methyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		C30H38N6O6	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C	578.660	AHCGLCWYVPJPSC-UDCNLSRBSA-N	InChI=1S/C30H38N6O6/c1-18-15-36(30(39)33-27-20(3)34-42-21(27)4)19(2)17-41-25-14-23(32-29(38)31-22-10-8-7-9-11-22)12-13-24(25)28(37)35(5)16-26(18)40-6/h7-14,18-19,26H,15-17H2,1-6H3,(H,33,39)(H2,31,32,38)/t18-,19-,26+/m1/s1		chebi:24995		lincs	LSM-22154;	;formula	C30H38N6O6
chebi:17205		chebi:11639	chebi:19750		2-oxohept-3-enedioate		170.11954	HYVSZVZMTYIHKF-UHFFFAOYSA-L	[H]C(CCC([O-])=O)=C([H])C(=O)C([O-])=O	2-oxohept-3-enedioate	C7H6O5	2-oxohept-3-ene-1,7-dioate	InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/p-2		chebi:24521		um-bbd_compid	c0309;	;kegg	C03063;	;formula	C7H6O5
chebi:31532				Efonidipine hydrochloride		C34H38N3O7P.HCl	Efonidipine hydrochloride	NZ 105				cas	111011-53-1;	;kegg	D01604;	;formula	C34H38N3O7P.HCl
chebi:106204				N-[[(4S,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide		TWAZXZQUDIIERC-BXTJHSDWSA-N	InChI=1S/C22H26BrFN2O5S/c1-14-11-26(15(2)13-27)32(29,30)21-9-6-17(23)10-19(21)31-20(14)12-25(3)22(28)16-4-7-18(24)8-5-16/h4-10,14-15,20,27H,11-13H2,1-3H3/t14-,15+,20+/m0/s1	C22H26BrFN2O5S	529.421	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)F)[C@H](C)CO				lincs	LSM-17565;	;formula	C22H26BrFN2O5S
chebi:61568				7-epi-Kdo		7-epi-alpha-Kdop	3-deoxy-beta-L-gulo-oct-2-ulopyranosonic acid	C8H14O8	(6R)-3-deoxy-6-[(1S)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranosonic acid	InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4+,5-,6-,8-/m1/s1	NNLZBVFSCVTSLA-KYRVAOBLSA-N	7-epi-alpha-Kdo	238.19200	[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@@H](O)CO		chebi:24963		pmid	18272175;	;formula	C8H14O8
chebi:65609				ceratamine B		C16H14Br2N4O2	454.11600	CNc1nc2cc[nH]c(=O)c(Cc3cc(Br)c(OC)c(Br)c3)c2n1	4-(3,5-dibromo-4-methoxybenzyl)-2-(methylamino)imidazo[4,5-d]azepin-5(6H)-one	UCJCVNFPNDGXHS-UHFFFAOYSA-N	InChI=1S/C16H14Br2N4O2/c1-19-16-21-12-3-4-20-15(23)9(13(12)22-16)5-8-6-10(17)14(24-2)11(18)7-8/h3-4,6-7H,5H2,1-2H3,(H,20,23)(H,19,21,22)				chemspider	10190117;	;pmid	14627391;	;formula	C16H14Br2N4O2;	;reaxys	9656135
chebi:129960				cyclopropyl-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		NMQVXTLAAJECCC-XMMPIXPASA-N	477.571	InChI=1S/C28H32FN3O3/c1-35-20-8-9-21-23(14-20)30-26-24(16-33)32(15-19-4-2-3-5-22(19)29)17-28(25(21)26)10-12-31(13-11-28)27(34)18-6-7-18/h2-5,8-9,14,18,24,30,33H,6-7,10-13,15-17H2,1H3/t24-/m1/s1	C28H32FN3O3	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)C(=O)C5CC5)CC6=CC=CC=C6F)CO				lincs	LSM-41511;	;formula	C28H32FN3O3
chebi:78097				N-palmitoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-)		981.43510	InChI=1S/C57H108NO9P/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(60)64-52-54(67-57(61)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)53-66-68(62,63)65-51-50-58-55(59)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h25-28,54H,4-24,29-53H2,1-3H3,(H,58,59)(H,62,63)/p-1/b27-25-,28-26-/t54-/m1/s1	(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl 2-(hexadecanoylamino)ethyl phosphate	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(N-hexadecanoyl)-ethanolamine	CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	RSIZIZJZWMQYBR-MCBYAYSZSA-M	N-hexadecanoyl-1,2-di-(9Z)-octadecenoyl-sn-glycero-3-phosphoethanolamine(1-)	C57H107NO9P		chebi:62537		pmid	21880860;	;formula	C57H107NO9P
chebi:82557				Treosulfan		YCPOZVAOBBQLRI-WDSKDSINSA-N	InChI=1S/C6H14O8S2/c1-15(9,10)13-3-5(7)6(8)4-14-16(2,11)12/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1	278.30100	C6H14O8S2	CS(=O)(=O)OC[C@H](O)[C@@H](O)COS(C)(=O)=O		chebi:25223		cas	299-75-2;	;kegg	D07253	C19557;	;formula	C6H14O8S2
chebi:112722				4-[[[2-(3-methylphenyl)ethylamino]-sulfanylidenemethyl]amino]benzoic acid methyl ester		CC1=CC(=CC=C1)CCNC(=S)NC2=CC=C(C=C2)C(=O)OC	FJPXNNYOMPXQFR-UHFFFAOYSA-N	InChI=1S/C18H20N2O2S/c1-13-4-3-5-14(12-13)10-11-19-18(23)20-16-8-6-15(7-9-16)17(21)22-2/h3-9,12H,10-11H2,1-2H3,(H2,19,20,23)	C18H20N2O2S	328.430		chebi:36054		lincs	LSM-24132;	;formula	C18H20N2O2S
chebi:133839				yanuthone G		CBEGKNQNKAZQEF-GAIKFWQLSA-N	InChI=1S/C28H42O9/c1-16(8-6-10-18(3)14-29)7-5-9-17(2)11-12-28-21(31)13-19(4)25(26(28)37-28)36-27-24(34)23(33)22(32)20(15-30)35-27/h7,10-11,13,20,22-27,29-30,32-34H,5-6,8-9,12,14-15H2,1-4H3/b16-7+,17-11+,18-10+/t20?,22?,23?,24?,25-,26-,27?,28+/m1/s1	C/C(=C\\CC\\C(\\C)=C\\C[C@]12C(C=C([C@H]([C@H]1O2)OC3C(C(C(C(O3)CO)O)O)O)C)=O)/CC/C=C(\\C)/CO	C28H42O9	522.629		chebi:133075		formula	C28H42O9
chebi:129984				(1R)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-phenyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		KBIWILBYYQSWIL-VWLOTQADSA-N	InChI=1S/C29H36N4O3/c1-31-24-14-22(36-2)12-13-23(24)26-27(31)25(16-34)32(15-20-8-6-7-9-20)17-29(26)18-33(19-29)28(35)30-21-10-4-3-5-11-21/h3-5,10-14,20,25,34H,6-9,15-19H2,1-2H3,(H,30,35)/t25-/m0/s1	488.622	C29H36N4O3	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)NC5=CC=CC=C5)CC6CCCC6)CO				lincs	LSM-41535;	;formula	C29H36N4O3
chebi:58650		chebi:59438		N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl\}-L-asparagine zwitterion		C60H100N6O42	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->6)]-2-acetamido-N-[(3S)-3-azaniumyl-3-carboxylatopropanoyl]-2-deoxy-beta-D-glucopyranosylamine	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](NC(=O)C[C@H]([NH3+])C([O-])=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	1577.45100	N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine	ZIOILIBSCHTXHY-XXTOJQTLSA-N	InChI=1S/C60H100N6O42/c1-14-32(77)42(87)45(90)57(96-14)94-13-26-48(40(85)28(62-15(2)72)52(97-26)66-27(76)6-19(61)53(92)93)104-56-31(65-18(5)75)41(86)47(24(11-71)102-56)105-58-46(91)49(106-60-51(44(89)36(81)23(10-70)101-60)108-55-30(64-17(4)74)39(84)34(79)21(8-68)99-55)37(82)25(103-58)12-95-59-50(43(88)35(80)22(9-69)100-59)107-54-29(63-16(3)73)38(83)33(78)20(7-67)98-54/h14,19-26,28-52,54-60,67-71,77-91H,6-13,61H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,92,93)/t14-,19-,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49-,50-,51-,52+,54-,55-,56-,57+,58-,59-,60+/m0/s1				formula	C60H100N6O42
chebi:88818				2,4-Octadiene		(2E,4E)-octa-2,4-diene	NZLCAHVLJPDRBL-VSAQMIDASA-N	C/C(=C(/C(=C(/CCC)\\[H])/[H])\\[H])/[H]	110.197	C8H14	InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7-8H,4,6H2,1-2H3/b5-3+,8-7+				hmdb	HMDB61900;	;pmid	17262340	12542341	5537085	18961386	24421258	17579430	9437519;	;formula	C8H14
chebi:88891				TG(18:2(9Z,12Z)/16:0/20:2(11Z,14Z))[iso6]		InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-27,29,54H,4-15,18,21-24,28,30-53H2,1-3H3/b19-16-,20-17-,27-25-,29-26-/t54-/m1/s1	TG(54:4)	TAG(18:2n6/16:0/20:2n6)	Tracylglycerol(54:4)	C57H102O6	Triacylglycerol	HYPYKVIIWHXPAS-BGIXKNGDSA-N	TG(18:2n6/16:0/20:2n6)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O	Tracylglycerol(18:2w6/16:0/20:2w6)	TG(18:2w6/16:0/20:2w6)	883.418	TAG(18:2/16:0/20:2)	(2S)-2-(hexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate	Tracylglycerol(18:2n6/16:0/20:2n6)	TAG(18:2w6/16:0/20:2w6)	Tracylglycerol(18:2/16:0/20:2)	Triglyceride	1-Linoleoyl-2-palmitoyl-3-eicosadienoyl-glycerol	TAG(54:4)	TG(18:2/16:0/20:2)		chebi:17855		hmdb	HMDB10474;	;pmid	20671299;	;formula	C57H102O6
chebi:81198				neo-Inosamine-2		N[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	C6H13NO5	JXAOTICXQLILTC-WJVUKCJRSA-N	2L-2-Amino-2-deoxy-neo-inositol	179.17110	InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/t1-,2+,3-,4-,5+,6-				kegg	C17578;	;formula	C6H13NO5
chebi:93986				6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-[1-(phenylmethyl)-4-piperidinyl]-4-quinazolinamine		InChI=1S/C28H38N6O2/c1-32-12-7-13-34(17-16-32)28-30-24-19-26(36-3)25(35-2)18-23(24)27(31-28)29-22-10-14-33(15-11-22)20-21-8-5-4-6-9-21/h4-6,8-9,18-19,22H,7,10-17,20H2,1-3H3,(H,29,30,31)	C28H38N6O2	OSXFATOLZGZLSK-UHFFFAOYSA-N	490.641	CN1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCN(CC4)CC5=CC=CC=C5)OC)OC				lincs	LSM-4571;	;formula	C28H38N6O2
chebi:84467				1-stearoyl-sn-glycero-3-phosphoserine(1-)		(2S,8R)-2-azaniumyl-8-hydroxy-5-oxido-5,11-dioxo-4,6,10-trioxa-5lambda(5)-phosphaoctacosan-1-oate	C24H47NO9P	524.60560	ZPDQFUYPBVXUKS-YADHBBJMSA-M	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O	1-octadecanoyl-sn-glycero-3-phospho-L-serine(1-)	InChI=1S/C24H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h21-22,26H,2-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/t21-,22+/m1/s1	1-stearoyl-sn-glycero-3-phospho-L-serine(1-)	1-octadecanoyl-sn-glycero-3-phosphoserine		chebi:64379	chebi:72408		pmid	25580854;	;formula	C24H47NO9P
chebi:113328				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-phenoxybenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H](C)CO	C28H37N5O6S	571.690	InChI=1S/C28H37N5O6S/c1-21-17-32(22(2)19-34)28(35)10-7-15-33-23(16-29-30-33)20-38-27(21)18-31(3)40(36,37)26-13-11-25(12-14-26)39-24-8-5-4-6-9-24/h4-6,8-9,11-14,16,21-22,27,34H,7,10,15,17-20H2,1-3H3/t21-,22+,27-/m1/s1	QEXGJGRYUGYWJV-UMTXDNHDSA-N		chebi:35618		lincs	LSM-24739;	;formula	C28H37N5O6S
chebi:77577				(5Z,8Z,11Z,14Z)-icosatetraen-1-ol		(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraen-1-ol	(5Z,8Z,11Z,14Z)-1-icosatetraenol	InChI=1S/C20H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h6-7,9-10,12-13,15-16,21H,2-5,8,11,14,17-20H2,1H3/b7-6-,10-9-,13-12-,16-15-	arachidonyl alcohol	(5Z,8Z,11Z,14Z)-eicosatetraen-1-ol	all-cis-eicosa-5,8,11,14-tetraen-1-ol	(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-ol	all-cis-icosa-5,8,11,14-tetraen-1-ol	290.48340	C20H34O	NYBCZSBDKXGAGM-DOFZRALJSA-N	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCO		chebi:77396		cas	13487-46-2;	;reaxys	1910685;	;formula	C20H34O
chebi:68918				khekadaengoside K		C30H42O10	CC(=O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	2,16-dihydroxy-22,23,24,25,26,27-hexanorcucurbit-5-ene-11,20-dione 2-O-beta-glucopyranoside	(4R,9beta,16alpha)-16-hydroxy-9,10,14-trimethyl-1,11,20-trioxo-4,9-cyclo-9,10-secopregna-2,5-dien-2-yl beta-D-glucopyranoside	InChI=1S/C30H42O10/c1-13(32)21-16(33)10-28(4)19-8-7-14-15(30(19,6)20(34)11-29(21,28)5)9-17(25(38)27(14,2)3)39-26-24(37)23(36)22(35)18(12-31)40-26/h7,9,15-16,18-19,21-24,26,31,33,35-37H,8,10-12H2,1-6H3/t15-,16-,18-,19+,21+,22-,23+,24-,26-,28+,29-,30+/m1/s1	ZRNZYSQTUUUEOQ-ZCDXCMHTSA-N	562.64850		chebi:51867	chebi:22798		reaxys	6993577;	;formula	C30H42O10;	;pmid	22044245
chebi:71209				N-(cyanomethyl)glycine		OC(=O)CNCC#N	[(cyanomethyl)amino]acetic acid	C4H6N2O2	N-cyanomethylglycine	InChI=1S/C4H6N2O2/c5-1-2-6-3-4(7)8/h6H,2-3H2,(H,7,8)	alpha-(cyanomethylamino)acetic acid	N-(cyanomethyl)glycine	QGLKBDIZFCYGIX-UHFFFAOYSA-N	114.10260		chebi:80291		reaxys	6186843;	;formula	C4H6N2O2
chebi:100250				LSM-11625		CN1C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	DIIJYNJFSHJSFY-OQUNMALSSA-N	InChI=1S/C29H35N3O5/c1-31-19-26-25(35-3)13-12-23(37-26)14-15-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23-,25-,26-/m1/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-11625;	;formula	C29H35N3O5
chebi:121193				(2S)-2-[5-[(2,4-dichlorophenyl)methylthio]-1,3,4-oxadiazol-2-yl]-1-pyrrolidinecarboxylic acid tert-butyl ester		JDZKHMFWSIVDHP-AWEZNQCLSA-N	CC(C)(C)OC(=O)N1CCC[C@H]1C2=NN=C(O2)SCC3=C(C=C(C=C3)Cl)Cl	InChI=1S/C18H21Cl2N3O3S/c1-18(2,3)26-17(24)23-8-4-5-14(23)15-21-22-16(25-15)27-10-11-6-7-12(19)9-13(11)20/h6-7,9,14H,4-5,8,10H2,1-3H3/t14-/m0/s1	C18H21Cl2N3O3S	430.350		chebi:33575		lincs	LSM-32636;	;formula	C18H21Cl2N3O3S
chebi:29823				oxidosulfur(.1+)		O=[S+]	oxidosulfur(.1+)	48.06540	SO(.+)	InChI=1S/OS/c1-2/q+1	CYYOEZLVUNBAAF-UHFFFAOYSA-N	OS				gmelin	667;	;formula	OS
chebi:34650		chebi:597110		colistimethate sodium		Colistimethate sodium	Colistin methanesulfonate	colistin sulfomethate	[Na+].[Na+].[Na+].[Na+].[Na+].CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O	pentasodium colistinmethanesulfonate	sodium colistin methanesulfonate	C57H102N16Na5O28S5R	colistimethate	colistin sulfomethate sodium	Colistin sodium methanesulfonate	colistimethate sodium	sodium colistimethate	1749.81900	sodium colistinemethanesulfonate		chebi:25903	chebi:59062		cas	8068-28-8;	;drugbank	DB01111;	;kegg	C13553	D02049;	;pmid	16931410	18625681;	;formula	C57H102N16Na5O28S5R
chebi:88834				xi-p-Menth-3-ene		4-methyl-1-(propan-2-yl)cyclohex-1-ene	YYCPSEFQLGXPCO-UHFFFAOYSA-N	C10H18	CC(C)C1=CCC(C)CC1	138.250	InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h6,8-9H,4-5,7H2,1-3H3				hmdb	HMDB37213;	;pmid	24421258;	;formula	C10H18
chebi:99504				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-1-methyl-4-imidazolesulfonamide		CN1C=C(N=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)N3CCN(CC3)C4=CC=CC=C4	InChI=1S/C22H29N5O5S/c1-25-14-21(23-16-25)33(30,31)24-19-8-7-18(32-20(19)15-28)13-22(29)27-11-9-26(10-12-27)17-5-3-2-4-6-17/h2-8,14,16,18-20,24,28H,9-13,15H2,1H3/t18-,19-,20-/m0/s1	475.563	ADNYLXRIKBBTKJ-UFYCRDLUSA-N	C22H29N5O5S				lincs	LSM-10883;	;formula	C22H29N5O5S
chebi:15318				xanthine		C5H4N4O2				knapsack	C00019660;	;ecmdb	ECMDB00292;	;ymdb	YMDB00263;	;pmid	24629268;	;formula	C5H4N4O2
chebi:88942				DG(20:1(11Z)/14:1(9Z)/0:0)		Diacylglycerol	DAG(34:2)	Diacylglycerol(20:1/14:1)	Diglyceride	DG(20:1n9/14:1n5)	1-Eicosenoyl-2-myristoleoyl-sn-glycerol	O(C[C@](CO)(OC(CCCCCCC/C=C\\CCCC)=O)[H])C(CCCCCCCCC/C=C\\CCCCCCCC)=O	592.934	Diacylglycerol(20:1n9/14:1n5)	Diacylglycerol(34:2)	DG(20:1/14:1)	DAG(20:1w9/14:1w5)	DAG(20:1/14:1)	(2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl (11Z)-icos-11-enoate	C37H68O5	DG(20:1w9/14:1w5)	Diacylglycerol(20:1w9/14:1w5)	PYGQHYCIWAIGTQ-FGZNLNJOSA-N	DAG(20:1n9/14:1n5)	DG(34:2)	InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-21-14-12-10-8-6-4-2/h10,12,16-17,35,38H,3-9,11,13-15,18-34H2,1-2H3/b12-10-,17-16-/t35-/m0/s1		chebi:18035		hmdb	HMDB07386;	;pmid	20671299;	;formula	C37H68O5
chebi:9147				Simethicone		C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	InChI=1S/C8H24O2Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H3	C8H24O2Si3	CXQXSVUQTKDNFP-UHFFFAOYSA-N	Simethicone	236.531				cas	8050-81-5;	;kegg	C07261;	;formula	C8H24O2Si3
chebi:67725				Dihydrofurospongin-2		(3E,8S)-1,11-Di(3-furyl)-4,8-dimethyl-3-undecen-6-one	DARLMVMUSMRSIS-HQCRTTESSA-N	328.44520	C21H28O3	InChI=1S/C21H28O3/c1-17(5-3-7-19-9-11-23-15-19)13-21(22)14-18(2)6-4-8-20-10-12-24-16-20/h5,9-12,15-16,18H,3-4,6-8,13-14H2,1-2H3/b17-5+/t18-/m0/s1	C[C@@H](CCCc1ccoc1)CC(=O)C\\C(C)=C\\CCc1ccoc1				pmid	21548580;	;formula	C21H28O3
chebi:101349				LSM-12714		LJWHPXFZVGGEPZ-JYUFKMNQSA-N	589.747	C33H39N3O5S	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)CC4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C33H39N3O5S/c1-23-18-36(24(2)20-37)33(38)32-31(28-16-10-11-17-29(28)35(32)4)27-15-9-8-14-26(27)21-41-30(23)19-34(3)42(39,40)22-25-12-6-5-7-13-25/h5-17,23-24,30,37H,18-22H2,1-4H3/t23-,24-,30-/m0/s1		chebi:46867		lincs	LSM-12714;	;formula	C33H39N3O5S
chebi:95020				N-cyclopropyl-5-thiophen-2-yl-3-isoxazolecarboxamide		SYENTKHGMVKGAQ-UHFFFAOYSA-N	C11H10N2O2S	234.276	InChI=1S/C11H10N2O2S/c14-11(12-7-3-4-7)8-6-9(15-13-8)10-2-1-5-16-10/h1-2,5-7H,3-4H2,(H,12,14)	C1CC1NC(=O)C2=NOC(=C2)C3=CC=CS3				lincs	LSM-6252;	;formula	C11H10N2O2S
chebi:109686				N4-(4-methoxyphenyl)-N5-[(1R)-1-phenylethyl]-1H-imidazole-4,5-dicarboxamide		C20H20N4O3	DERCBWLVMLBEMQ-CYBMUJFWSA-N	364.399	C[C@H](C1=CC=CC=C1)NC(=O)C2=C(N=CN2)C(=O)NC3=CC=C(C=C3)OC	InChI=1S/C20H20N4O3/c1-13(14-6-4-3-5-7-14)23-19(25)17-18(22-12-21-17)20(26)24-15-8-10-16(27-2)11-9-15/h3-13H,1-2H3,(H,21,22)(H,23,25)(H,24,26)/t13-/m1/s1				lincs	LSM-21114;	;formula	C20H20N4O3
chebi:62173				DP-987		InChI=1S/C24H25Cl2N5O3/c1-24(2,3)19-11-20(29-23(34)28-17-6-4-5-16(25)21(17)26)31(30-19)15-8-7-13-12-27-18(22(32)33)10-14(13)9-15/h4-9,11,18,27H,10,12H2,1-3H3,(H,32,33)(H2,28,29,34)/t18-/m0/s1	CMUVVEBHULJOFP-SFHVURJKSA-N	DP-987	(3S)-6-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid	502.39300	CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(n1)-c1ccc2CN[C@@H](Cc2c1)C(O)=O	C24H25Cl2N5O3		chebi:83822	chebi:23697		pmid	21481795;	;formula	C24H25Cl2N5O3
chebi:121571				LSM-33014		CC1=C(C=CC(=C1)OCC(C)C)C(=O)C2C(N(C(=O)C2=O)CCCOC)C3=CN=CC=C3	C25H30N2O5	JZHRZOSPEMCQHW-UHFFFAOYSA-N	InChI=1S/C25H30N2O5/c1-16(2)15-32-19-8-9-20(17(3)13-19)23(28)21-22(18-7-5-10-26-14-18)27(11-6-12-31-4)25(30)24(21)29/h5,7-10,13-14,16,21-22H,6,11-12,15H2,1-4H3	438.517		chebi:76224		lincs	LSM-33014;	;formula	C25H30N2O5
chebi:117510				2-[(1S,3S,4aR,9aS)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		OBJFROVCRIKTIC-YXOQKGKWSA-N	C27H34N4O5	C1CCC(CC1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CN=CC=C5	InChI=1S/C27H34N4O5/c32-16-24-26-22(12-20(35-24)13-25(33)29-15-17-5-4-10-28-14-17)21-11-19(8-9-23(21)36-26)31-27(34)30-18-6-2-1-3-7-18/h4-5,8-11,14,18,20,22,24,26,32H,1-3,6-7,12-13,15-16H2,(H,29,33)(H2,30,31,34)/t20-,22+,24-,26-/m0/s1	494.584				lincs	LSM-28959;	;formula	C27H34N4O5
chebi:91149				beta-D-DeltaHexA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-alpha-L-IdoA-(1->4)-alpha-D-GlcNS(6S)		C24H40N2O39S6	heparin-derived tetrasaccharide	1172.962	DeltaHexUA(2S)-GlcNS(6S)-IdoUA(2S)-GlcNS(6S)	(5xi)-2-O-sulfo-beta-D-xylo-hexopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-alpha-L-idopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose	LMUHQBZZTLFPDJ-PFXUFBFESA-N	[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O)[C@@H]([C@H]3O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)O1)NS(O)(=O)=O)O[C@@H]4OC(C(O)=O)[C@H]([C@H](O)[C@H]4OS(O)(=O)=O)O)COS(O)(=O)=O	InChI=1S/C24H40N2O39S6/c27-7-5(25-66(37,38)39)21(36)57-3(1-55-68(43,44)45)12(7)59-24-17(65-71(52,53)54)11(31)14(18(63-24)20(34)35)61-22-6(26-67(40,41)42)8(28)13(4(58-22)2-56-69(46,47)48)60-23-16(64-70(49,50)51)10(30)9(29)15(62-23)19(32)33/h3-18,21-31,36H,1-2H2,(H,32,33)(H,34,35)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/t3-,4-,5-,6-,7-,8-,9+,10+,11+,12-,13-,14+,15?,16-,17-,18-,21+,22-,23-,24-/m1/s1		chebi:63436	chebi:37909		formula	C24H40N2O39S6
chebi:111558				1-(4-fluorophenyl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	535.611	VBGZKSFWINXWAF-XMERXJNXSA-N	InChI=1S/C29H34FN5O4/c1-19-15-35(20(2)18-36)28(37)24-5-4-6-25(33-29(38)32-23-9-7-22(30)8-10-23)27(24)39-26(19)17-34(3)16-21-11-13-31-14-12-21/h4-14,19-20,26,36H,15-18H2,1-3H3,(H2,32,33,38)/t19-,20-,26-/m1/s1	C29H34FN5O4				lincs	LSM-22972;	;formula	C29H34FN5O4
chebi:115971				N-[(4S,7R,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		GLPQOGXKNQYMAV-YTZAWJCFSA-N	InChI=1S/C26H33N3O5/c1-17-14-29(25(31)20-9-7-6-8-10-20)18(2)16-34-23-12-11-21(27-19(3)30)13-22(23)26(32)28(4)15-24(17)33-5/h6-13,17-18,24H,14-16H2,1-5H3,(H,27,30)/t17-,18+,24+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3	467.558	C26H33N3O5		chebi:24995		lincs	LSM-27427;	;formula	C26H33N3O5
chebi:103259				LSM-14603		C25H24F2N4O3S	CC=CC1=CC=C2[C@@H]3[C@H](CN2C1=O)[C@H]([C@@H](N3CC4=C(C=CC(=C4)F)F)C(=O)NC5=NC=CS5)CO	ZDIAMMWGBAVDPO-RPHTVSPISA-N	InChI=1S/C25H24F2N4O3S/c1-2-3-14-4-7-20-21-17(12-30(20)24(14)34)18(13-32)22(23(33)29-25-28-8-9-35-25)31(21)11-15-10-16(26)5-6-19(15)27/h2-10,17-18,21-22,32H,11-13H2,1H3,(H,28,29,33)/t17-,18-,21+,22-/m1/s1	498.547		chebi:22475		lincs	LSM-14603;	;formula	C25H24F2N4O3S
chebi:31201				amezinium methyl sulfate		C11H12N3O.CH3O4S	Amezinium metilsulfate				cas	30578-37-1;	;kegg	D01304;	;formula	C11H12N3O.CH3O4S
chebi:123585				1-(3,5-dichlorophenyl)-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]urea		WAMQJZQECGGADK-ZHALLVOQSA-N	InChI=1S/C20H27Cl2N5O3/c1-12(2)18-10-27(26-25-18)6-5-16-3-4-17(19(11-28)30-16)24-20(29)23-15-8-13(21)7-14(22)9-15/h7-10,12,16-17,19,28H,3-6,11H2,1-2H3,(H2,23,24,29)/t16-,17-,19-/m1/s1	456.367	C20H27Cl2N5O3	CC(C)C1=CN(N=N1)CC[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)NC3=CC(=CC(=C3)Cl)Cl				lincs	LSM-35027;	;formula	C20H27Cl2N5O3
chebi:124780				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C34H43N5O6/c1-23-20-39(24(2)22-40)33(42)28-19-26(35-32(41)13-14-38-15-17-44-18-16-38)11-12-30(28)45-31(23)21-37(3)34(43)36-29-10-6-8-25-7-4-5-9-27(25)29/h4-12,19,23-24,31,40H,13-18,20-22H2,1-3H3,(H,35,41)(H,36,43)/t23-,24-,31-/m1/s1	NJKSMJYTSLFNSQ-OVMXQCPESA-N	C34H43N5O6	617.736	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO				lincs	LSM-36222;	;formula	C34H43N5O6
chebi:93155				4-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2-naphthalenecarboxylic acid 3-[2-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)ethenyl]phenol		604.650	C36H32N2O7	InChI=1S/C23H16O6.C13H16N2O/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-7,10,16H,3,8-9H2,1H3	CCOAINFUFGBHBA-UHFFFAOYSA-N	CN1CCCN=C1C=CC2=CC(=CC=C2)O.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O		chebi:25483		lincs	LSM-3470;	;formula	C36H32N2O7
chebi:99594				N-[(2S,4aS,12aR)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide		OWLQYYZEQLHDAT-HARLFGEKSA-N	C26H32N4O6	CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@H](CC[C@H](O4)CC(=O)NC5CCCC5)N(C3=O)C	InChI=1S/C26H32N4O6/c1-15-11-20(29-36-15)25(32)28-17-7-10-22-19(12-17)26(33)30(2)21-9-8-18(35-23(21)14-34-22)13-24(31)27-16-5-3-4-6-16/h7,10-12,16,18,21,23H,3-6,8-9,13-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,21-,23-/m0/s1	496.556				lincs	LSM-10973;	;formula	C26H32N4O6
chebi:101888				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C25H29N3O5	451.516	WYDHQCWIOCTAOJ-YWWGLXIYSA-N	InChI=1S/C25H29N3O5/c29-14-22-24-20(11-18(32-22)12-23(30)27-13-17-6-1-2-9-26-17)19-10-16(7-8-21(19)33-24)28-25(31)15-4-3-5-15/h1-2,6-10,15,18,20,22,24,29H,3-5,11-14H2,(H,27,30)(H,28,31)/t18-,20-,22-,24+/m1/s1	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=N5				lincs	LSM-13249;	;formula	C25H29N3O5
chebi:17897		chebi:58316	chebi:6293	chebi:13161	chebi:21380		L-rhamnulose		6-deoxy-L-arabino-hex-2-ulose	InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5-,6-/m0/s1	L-rhamnulose	164.15650	L-Rhamnulose	6-deoxy-L-fructose	C[C@H](O)[C@H](O)[C@@H](O)C(=O)CO	C6H12O5	QZNPNKJXABGCRC-FUTKDDECSA-N				kegg	C00861;	;knapsack	C00019652;	;reaxys	1723712;	;formula	C6H12O5;	;pmid	23070627	20516598	13825387
chebi:62736				4,4'-diapophytoene		dehydrosqualene	C30H48	408.70210	InChI=1S/C30H48/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-18,23-24H,11-14,19-22H2,1-8H3	4,4'-diapophytoene	[H]C(=CC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)CCC=C(C)CCC=C(C)C	2,6,10,15,19,23-hexamethyltetracosa-2,6,10,12,14,18,22-heptaene	NXJJBCPAGHGVJC-UHFFFAOYSA-N				formula	C30H48
chebi:69975				Sequosempervirin B		C18H20O5	COc1cc(ccc1O)[C@H](\\C=C\\c1ccc(O)cc1)[C@H](O)CO	JRWXFOFDIRHTQG-GRNKITJOSA-N	316.34840	InChI=1S/C18H20O5/c1-23-18-10-13(5-9-16(18)21)15(17(22)11-19)8-4-12-2-6-14(20)7-3-12/h2-10,15,17,19-22H,11H2,1H3/b8-4+/t15-,17+/m0/s1				pmid	21226514;	;formula	C18H20O5
chebi:128936				(1R,2aS,8bS)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		447.502	C26H26FN3O3	FQKXBUVFPMCKHZ-DSITVLBTSA-N	COC1=CC=C(C=C1)CN2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@@H]2CO)C(=O)NC5=CC=C(C=C5)F	InChI=1S/C26H26FN3O3/c1-33-20-12-6-17(7-13-20)14-29-23-15-30(26(32)28-19-10-8-18(27)9-11-19)22-5-3-2-4-21(22)25(23)24(29)16-31/h2-13,23-25,31H,14-16H2,1H3,(H,28,32)/t23-,24+,25+/m1/s1				lincs	LSM-40488;	;formula	C26H26FN3O3
chebi:121960				2-(4-methoxyphenyl)sulfonylquinoxaline		COC1=CC=C(C=C1)S(=O)(=O)C2=NC3=CC=CC=C3N=C2	C15H12N2O3S	RGXQURWAQNHJPC-UHFFFAOYSA-N	300.334	InChI=1S/C15H12N2O3S/c1-20-11-6-8-12(9-7-11)21(18,19)15-10-16-13-4-2-3-5-14(13)17-15/h2-10H,1H3				lincs	LSM-33403;	;formula	C15H12N2O3S
chebi:82273				Benzal chloride		CAHQGWAXKLQREW-UHFFFAOYSA-N	InChI=1S/C7H6Cl2/c8-7(9)6-4-2-1-3-5-6/h1-5,7H	ClC(Cl)c1ccccc1	C7H6Cl2	161.02900				cas	98-87-3;	;kegg	C19165;	;formula	C7H6Cl2
chebi:17874		chebi:14165	chebi:23794	chebi:4596		dihydrozeatin		Dihydrozeatin	InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/t7-/m1/s1	2-methyl-4-(9H-purin-6-ylamino)butan-1-ol	2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol	N6-(4-Hydroxyisopentanyl)adenine	XXFACTAYGKKOQB-SSDOTTSWSA-N	221.25900	C[C@@H](CO)CCNc1ncnc2nc[nH]c12	(2R)-2-methyl-4-(7H-purin-6-ylamino)butan-1-ol	C10H15N5O	N(6)-(4-hydroxyisopentanyl)adenine		chebi:17524		pmid	22832308	20488581	24325449;	;pdbechem	WA2;	;kegg	C02029;	;hmdb	HMDB12215;	;formula	C10H15N5O;	;cas	23599-75-9;	;reaxys	1215977;	;knapsack	C00000093;	;metacyc	CPD-332
chebi:57423				(R)-2-ethylmalate(2-)		(2R)-2-ethyl-2-hydroxysuccinate	160.12470	(2R)-2-ethyl-2-hydroxybutanedioate	CC[C@@](O)(CC([O-])=O)C([O-])=O	YVYGHRNLPUMVBU-ZCFIWIBFSA-L	InChI=1S/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/t6-/m1/s1	C6H8O5		chebi:28965		formula	C6H8O5
chebi:128768				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		597.669	XJOPVLQFFGEWNL-BURCIIJTSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	C33H38F3N3O4	InChI=1S/C33H38F3N3O4/c1-22-18-39(23(2)21-40)32(42)17-26-16-28(37-31(41)15-24-7-5-4-6-8-24)13-14-29(26)43-30(22)20-38(3)19-25-9-11-27(12-10-25)33(34,35)36/h4-14,16,22-23,30,40H,15,17-21H2,1-3H3,(H,37,41)/t22-,23+,30-/m0/s1				lincs	LSM-40321;	;formula	C33H38F3N3O4
chebi:69106				withalongolide A		486.59710	C28H38O7	C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(CO)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO)C(=O)O1	InChI=1S/C28H38O7/c1-14-10-21(34-25(33)17(14)12-29)15(2)18-4-5-19-16-11-24-28(35-24)23(32)7-6-22(31)27(28,13-30)20(16)8-9-26(18,19)3/h6-7,15-16,18-21,23-24,29-30,32H,4-5,8-13H2,1-3H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1	(4beta,5beta,6beta,22R)-4,19,27-trihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione	19-hydroxywithaferin A	FJMXKFSOKLFYRC-CKNDUULBSA-N		chebi:15734	chebi:35681	chebi:32955	chebi:74716	chebi:18946	chebi:51689		reaxys	22217708;	;formula	C28H38O7;	;pmid	22098611
chebi:30516				tungsten(5+)		W(5+)	tungsten(5+) ion	tungsten(V) cation	tungsten(5+)	[W+5]	InChI=1S/W/q+5	IWIACDUBSJLWEJ-UHFFFAOYSA-N	183.84000	W				formula	W
chebi:543841		chebi:4561	chebi:568541	chebi:582189		dihydrocubebin		358.38510	C20H22O6	Dihydrocubebin	(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol	InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m0/s1	dihydrocubebin	(-)-dihydrocubebin	OC[C@H](Cc1ccc2OCOc2c1)[C@H](CO)Cc1ccc2OCOc2c1	JKCVMTYNARDGET-HOTGVXAUSA-N				beilstein	96570;	;kegg	C10558;	;formula	C20H22O6;	;cas	24563-03-9;	;pmid	15679319	16038539	18570470;	;knapsack	C00002599
chebi:123153				3-(3-bromo-4-methoxyphenyl)-N,N-di(propan-2-yl)-2-propenamide		CC(C)N(C(C)C)C(=O)C=CC1=CC(=C(C=C1)OC)Br	InChI=1S/C16H22BrNO2/c1-11(2)18(12(3)4)16(19)9-7-13-6-8-15(20-5)14(17)10-13/h6-12H,1-5H3	APDMHZKESGQPPV-UHFFFAOYSA-N	C16H22BrNO2	340.256				lincs	LSM-34595;	;formula	C16H22BrNO2
chebi:130370				(6R,7S,8S)-4-ethylsulfonyl-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C21H23FN2O4S	NXTMWYCSTWYSIE-ZVDOUQERSA-N	418.484	InChI=1S/C21H23FN2O4S/c1-2-29(27,28)23-11-18-21(19(13-25)24(18)20(26)12-23)15-8-6-14(7-9-15)16-4-3-5-17(22)10-16/h3-10,18-19,21,25H,2,11-13H2,1H3/t18-,19+,21-/m0/s1	CCS(=O)(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC(=CC=C4)F				lincs	LSM-41919;	;formula	C21H23FN2O4S
chebi:123106				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		599.556	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	InChI=1S/C30H28F3N3O7/c31-30(32,33)17-2-4-18(5-3-17)35-29(39)36-19-6-8-23-21(10-19)22-11-20(42-26(14-37)28(22)43-23)12-27(38)34-13-16-1-7-24-25(9-16)41-15-40-24/h1-10,20,22,26,28,37H,11-15H2,(H,34,38)(H2,35,36,39)/t20-,22-,26-,28+/m0/s1	C30H28F3N3O7	DCKQIPUZKHPVQM-UCAWGOPWSA-N				lincs	LSM-34549;	;formula	C30H28F3N3O7
chebi:119353				LSM-30802		593.711	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N2C)[C@H](C)CO	VCVIZFGCRJKFPD-KERYWQKISA-N	InChI=1S/C32H36FN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(27-11-7-8-12-28(27)35(31)4)26-10-6-5-9-23(26)20-41-29(21)18-34(3)42(39,40)25-15-13-24(33)14-16-25/h5-16,21-22,29,37H,17-20H2,1-4H3/t21-,22+,29-/m0/s1	C32H36FN3O5S		chebi:46867		lincs	LSM-30802;	;formula	C32H36FN3O5S
chebi:92583				octadeca-9,12,15-trienoic acid		278.430	C18H30O2	DTOSIQBPPRVQHS-UHFFFAOYSA-N	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)	CCC=CCC=CCC=CCCCCCCCC(=O)O				lincs	LSM-2730;	;formula	C18H30O2
chebi:103060				LSM-14406		WCVQZBWBNHVCOB-YKCBXCCJSA-N	InChI=1S/C21H23N3O3/c25-12-15-16-11-24-17(6-3-7-18(24)26)20(22-16)19(15)21(27)23-9-8-13-4-1-2-5-14(13)10-23/h1-7,15-16,19-20,22,25H,8-12H2/t15-,16-,19+,20+/m1/s1	365.426	C21H23N3O3	C1CN(CC2=CC=CC=C21)C(=O)[C@H]3[C@@H]([C@H]4CN5C(=O)C=CC=C5[C@@H]3N4)CO				lincs	LSM-14406;	;formula	C21H23N3O3
chebi:35484				phthalate ester		phthalate esters		chebi:33308		formula	
chebi:103858				1-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium		C21H21BrClN2	InChI=1S/C21H21BrClN2/c22-18-9-5-16(6-10-18)14-24-15-20(17-7-11-19(23)12-8-17)25-13-3-1-2-4-21(24)25/h5-12,15H,1-4,13-14H2/q+1	C1CCC2=[N+](C=C(N2CC1)C3=CC=C(C=C3)Cl)CC4=CC=C(C=C4)Br	416.762	VGTLRNPQZKPXHY-UHFFFAOYSA-N				lincs	LSM-15209;	;formula	C21H21BrClN2
chebi:15469		chebi:19308	chebi:874	chebi:53024	chebi:11418		alk-2-enoyl-CoA		alk-2-enoyl-CoAs	2,3-Dehydroacyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C[*]	2,3-didehydroacyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(alk-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	820.57400	2,3-dehydroacyl-CoAs	C24H37N7O17P3SR	Dehydroacyl-CoA		chebi:51006		kegg	C00605;	;formula	C24H37N7O17P3SR
chebi:115992				1-[(5S,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C	InChI=1S/C26H34N4O5/c1-17-14-30(19(3)31)18(2)16-35-23-13-21(28-26(33)27-20-9-7-6-8-10-20)11-12-22(23)25(32)29(4)15-24(17)34-5/h6-13,17-18,24H,14-16H2,1-5H3,(H2,27,28,33)/t17-,18+,24+/m0/s1	MYURTGQUXIJGDV-HOOSLVGPSA-N	482.573	C26H34N4O5		chebi:24995		lincs	LSM-27448;	;formula	C26H34N4O5
chebi:100057				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C	430.498	InChI=1S/C22H30N4O5/c1-13-10-23-14(2)12-30-19-7-6-16(24-21(27)18-8-15(3)31-25-18)9-17(19)22(28)26(4)11-20(13)29-5/h6-9,13-14,20,23H,10-12H2,1-5H3,(H,24,27)/t13-,14-,20-/m0/s1	C22H30N4O5	JSRBXIHVEPNVJQ-YRVVQQKDSA-N		chebi:24995		lincs	LSM-11436;	;formula	C22H30N4O5
chebi:45870				1,3-thiazole-4-carboxamide adenine beta-methylene-dinucleotide		CRWWKLKZKYLFQV-HVIRUEHBSA-N	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])O[P@@](=O)(O[H])C([H])([H])[P@@](=O)(O[H])OC([H])([H])[C@@]2([H])O[C@@]([H])(n3c([H])nc4c(nc([H])nc34)N([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@@]1([H])O[H])c1nc(c([H])s1)C(=O)N([H])[H]	InChI=1S/C20H27N7O13P2S/c21-16-10-18(24-4-23-16)27(5-25-10)20-14(31)12(29)9(40-20)2-38-42(35,36)6-41(33,34)37-1-8-11(28)13(30)15(39-8)19-26-7(3-43-19)17(22)32/h3-5,8-9,11-15,20,28-31H,1-2,6H2,(H2,22,32)(H,33,34)(H,35,36)(H2,21,23,24)/t8-,9-,11-,12-,13-,14-,15-,20-/m1/s1	C20H27N7O13P2S	BETA-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl methanediylbis[hydrogen (R,S)-phosphonate] (non-preferred name)	667.48128		chebi:48890		pdbechem	TAD;	;formula	C20H27N7O13P2S
chebi:90244				2-chlorosuccinic acid		C4H5ClO4	O=C(O)CC(Cl)C(O)=O	152.533	InChI=1S/C4H5ClO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)	2-chlorobutanedioic acid	Chlorosuccinic acid	QEGKXSHUKXMDRW-UHFFFAOYSA-N		chebi:36685	chebi:28383	chebi:66873		cas	16045-92-4;	;reaxys	1723551;	;formula	C4H5ClO4;	;metacyc	CPD-8933
chebi:119078				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyl-1-triazolyl)ethyl]-3-oxanyl]cyclohexanecarboxamide		GHLUFTIHFDMMKJ-GUDVDZBRSA-N	InChI=1S/C20H34N4O3/c1-2-6-16-13-24(23-22-16)12-11-17-9-10-18(19(14-25)27-17)21-20(26)15-7-4-3-5-8-15/h13,15,17-19,25H,2-12,14H2,1H3,(H,21,26)/t17-,18-,19-/m1/s1	C20H34N4O3	CCCC1=CN(N=N1)CC[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3CCCCC3	378.510				lincs	LSM-30527;	;formula	C20H34N4O3
chebi:129333				1-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C29H40N4O6	540.652	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	InChI=1S/C29H40N4O6/c1-18(2)30-29(36)31-23-7-9-24-22(11-23)12-28(35)33(20(4)16-34)13-19(3)27(39-24)15-32(5)14-21-6-8-25-26(10-21)38-17-37-25/h6-11,18-20,27,34H,12-17H2,1-5H3,(H2,30,31,36)/t19-,20+,27-/m1/s1	LBSHWJURJCXAHO-IOKPGSKQSA-N				lincs	LSM-40884;	;formula	C29H40N4O6
chebi:8355				pralidoxime chloride		2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium chloride	Protopam	C7H9N2O.Cl	172.61194	HIGSLXSBYYMVKI-UHFFFAOYSA-N	InChI=1S/C7H8N2O.ClH/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H	Pralidoxine chloride	[Cl-].C[n+]1ccccc1\\C=N\\O	C7H9N2OCl				wikipedia	Pralidoxime_Chloride;	;cas	51-15-0;	;kegg	D00469;	;formula	C7H9N2OCl	C7H9N2O.Cl;	;drugbank	DB00733;	;beilstein	4359128;	;patent	US3140289	US2816113	US3155674
chebi:118646				N-[(2R,3R,6S)-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-phenylbenzenesulfonamide		DSJATXUDYPTXRQ-CAOCKLPOSA-N	InChI=1S/C25H33N5O4S/c1-29(2)16-21-17-30(28-26-21)15-14-22-10-13-24(25(18-31)34-22)27-35(32,33)23-11-8-20(9-12-23)19-6-4-3-5-7-19/h3-9,11-12,17,22,24-25,27,31H,10,13-16,18H2,1-2H3/t22-,24+,25-/m0/s1	499.628	CN(C)CC1=CN(N=N1)CC[C@@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4	C25H33N5O4S				lincs	LSM-30095;	;formula	C25H33N5O4S
chebi:105352				4-[5-(4-methyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-amine		C7H6N8O2	234.175	ZQZQNNAHUAEZSY-UHFFFAOYSA-N	InChI=1S/C7H6N8O2/c1-2-3(13-16-12-2)6-9-7(11-10-6)4-5(8)15-17-14-4/h1H3,(H2,8,15)(H,9,10,11)	CC1=NON=C1C2=NC(=NN2)C3=NON=C3N		chebi:35356		lincs	LSM-16715;	;formula	C7H6N8O2
chebi:98340				LSM-9719		460.523	C27H28N2O5	InChI=1S/C27H28N2O5/c1-33-23-11-7-6-10-18(23)19-12-13-21-25-24(27(32)34-2)20(16-30)22(15-29(21)26(19)31)28(25)14-17-8-4-3-5-9-17/h3-13,20,22,24-25,30H,14-16H2,1-2H3/t20-,22-,24+,25+/m0/s1	VLQJEDUGSYPRCL-MMTHZHQFSA-N	COC1=CC=CC=C1C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4CC5=CC=CC=C5)CN3C2=O)CO)C(=O)OC				lincs	LSM-9719;	;formula	C27H28N2O5
chebi:85722				diacylglycerol 30:2		DG(30:2)	C33H60O5	diacylglycerol (30:2)	536.8265	[*]OCC(CO[*])O[*]		chebi:18035		formula	C33H60O5
chebi:50244				(1R,2R,4S)-limonene-1,2-diol		(1R,2R,4S)-Menth-8-ene-1,2-diol	(1R,2R,4S)-menth-8-ene-1,2-diol	170.24872	InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1	CC(=C)[C@H]1CC[C@@](C)(O)[C@H](O)C1	(1R,2R,4S)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol	C10H18O2	WKZWTZTZWGWEGE-IVZWLZJFSA-N	(1R,2R,4S)-limonene-1,2-diol	(1R,2R,4S)-4-isopropenyl-1-methylcyclohexane-1,2-diol		chebi:17219		beilstein	3195724;	;kegg	C19082;	;formula	C10H18O2
chebi:132118				S-(2-carboxy-2-methylbut-3-en-2-yl)glutathione		N[C@@H](CCC(=O)N[C@@H](CSC(C=C)(C(O)=O)C)C(=O)NCC(=O)O)C(=O)O	2-glutathionyl-2-methylbut-3-enoic acid	GPWMCZLMCJWORL-KZGJKODISA-N	InChI=1S/C15H23N3O8S/c1-3-15(2,14(25)26)27-7-9(12(22)17-6-11(20)21)18-10(19)5-4-8(16)13(23)24/h3,8-9H,1,4-7,16H2,2H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H,25,26)/t8-,9-,15?/m0/s1	C15H23N3O8S	L-gamma-glutamyl-S-(2-carboxybut-3-en-2-yl)-L-cysteinylglycine	405.425				metacyc	CPD-19032;	;formula	C15H23N3O8S;	;pmid	10094686
chebi:92709				2-chloro-4-fluoro-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide		415.691	C1=CC(=CC=C1C(C(F)(F)F)(C(F)(F)F)O)NC(=O)C2=C(C=C(C=C2)F)Cl	SMHCVHCLAYAMKY-UHFFFAOYSA-N	C16H9ClF7NO2	InChI=1S/C16H9ClF7NO2/c17-12-7-9(18)3-6-11(12)13(26)25-10-4-1-8(2-5-10)14(27,15(19,20)21)16(22,23)24/h1-7,27H,(H,25,26)		chebi:22702		lincs	LSM-2894;	;formula	C16H9ClF7NO2
chebi:121724				N-(1,3-benzodioxol-5-yl)-5-bromo-1-[cyclopropyl(oxo)methyl]-N-ethyl-2,3-dihydroindole-7-sulfonamide		CCN(C1=CC2=C(C=C1)OCO2)S(=O)(=O)C3=C4C(=CC(=C3)Br)CCN4C(=O)C5CC5	JJWWCPUSILPAKW-UHFFFAOYSA-N	InChI=1S/C21H21BrN2O5S/c1-2-24(16-5-6-17-18(11-16)29-12-28-17)30(26,27)19-10-15(22)9-14-7-8-23(20(14)19)21(25)13-3-4-13/h5-6,9-11,13H,2-4,7-8,12H2,1H3	493.372	C21H21BrN2O5S		chebi:35358		lincs	LSM-33167;	;formula	C21H21BrN2O5S
chebi:129220				(2R,3R)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C29H34FN3O4	MLZMDCRGDXOEAW-DVHCVUMVSA-N	InChI=1S/C29H34FN3O4/c1-19-15-33(20(2)18-34)29(35)26-13-23(22-6-5-7-25(12-22)36-4)14-31-28(26)37-27(19)17-32(3)16-21-8-10-24(30)11-9-21/h5-14,19-20,27,34H,15-18H2,1-4H3/t19-,20-,27+/m1/s1	507.597	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)CC4=CC=C(C=C4)F)[C@H](C)CO				lincs	LSM-40771;	;formula	C29H34FN3O4
chebi:87611				3-formylthiophene		RBIGKSZIQCTIJF-UHFFFAOYSA-N	3-thiophenecarboxaldehyde	thiophene-3-carbaldehyde	InChI=1S/C5H4OS/c6-3-5-1-2-7-4-5/h1-4H	112.15000	C5H4OS	O=Cc1ccsc1		chebi:17478		cas	498-62-4;	;pmid	16958509;	;formula	C5H4OS;	;reaxys	105889
chebi:96729				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		430.545	QXBLKCOAOVMUQM-DBXWQHBBSA-N	InChI=1S/C22H34N6O3/c1-17-11-28(18(2)15-29)22(30)5-4-10-27-13-20(24-25-27)16-31-21(17)14-26(3)12-19-6-8-23-9-7-19/h6-9,13,17-18,21,29H,4-5,10-12,14-16H2,1-3H3/t17-,18-,21-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=NC=C3)N=N2)[C@H](C)CO	C22H34N6O3		chebi:24995		lincs	LSM-8108;	;formula	C22H34N6O3
chebi:114202				eicosa-5,8,11,14-tetraenoic acid 1,3-dihydroxypropan-2-yl ester		CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO	C23H38O4	RCRCTBLIHCHWDZ-UHFFFAOYSA-N	InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3	378.546				lincs	LSM-25661;	;formula	C23H38O4
chebi:57471				(1E)-4-oxobut-1-ene-1,2,4-tricarboxylate		C7H3O7	[O-]C(=O)\\C=C(/CC(=O)C([O-])=O)C([O-])=O	ODTDYYZJDQGKQT-NSCUHMNNSA-K	InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+	(1E)-4-oxobut-1-ene-1,2,4-tricarboxylate	199.09450		chebi:27092		beilstein	1124055;	;formula	C7H3O7
chebi:105740				4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester		C19H20N4O3S2	SJHXRRPFDDTNPC-UHFFFAOYSA-N	CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)OCC)C3=CC=CS3	InChI=1S/C19H20N4O3S2/c1-3-23-17(15-6-5-11-27-15)21-22-19(23)28-12-16(24)20-14-9-7-13(8-10-14)18(25)26-4-2/h5-11H,3-4,12H2,1-2H3,(H,20,24)	416.520		chebi:48470		lincs	LSM-17102;	;formula	C19H20N4O3S2
chebi:42115				3-deoxy-alpha-D-manno-2-octulosonic acid 8-phosphate		3-deoxy-8-O-phosphono-alpha-D-manno-oct-2-ulopyranosonic acid	C8H15O11P	IZZNRKJLBIYBJN-HXUQBWEZSA-N	Kdo8P	InChI=1S/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/t3-,4-,5-,6-,8-/m1/s1	318.17190	O[C@H](COP(O)(O)=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O		chebi:63436		pdbechem	DO8;	;reaxys	8646545;	;formula	C8H15O11P
chebi:132299				methyl 2,5-dichlorobenzoate		C(=O)(C1=C(C=CC(=C1)Cl)Cl)OC	C8H6Cl2O2	205.038	InChI=1S/C8H6Cl2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3	2,5-DCBME	2,5-dichlorobenzoic acid methyl ester	SPJQBGGHUDNAIC-UHFFFAOYSA-N		chebi:23697	chebi:25248		cas	2905-69-3;	;reaxys	2251582;	;formula	C8H6Cl2O2;	;pmid	21664860
chebi:59102				(7R)-7-isopropenyl-4-methyl-1-oxaspiro[2.5]oct-4-ene		NXVYPQNECMQFAA-NFJWQWPMSA-N	(7R)-4-methyl-7-(prop-1-en-2-yl)-1-oxaspiro[2.5]oct-4-ene	CC(=C)[C@@H]1CC=C(C)C2(CO2)C1	InChI=1S/C11H16O/c1-8(2)10-5-4-9(3)11(6-10)7-12-11/h4,10H,1,5-7H2,2-3H3/t10-,11?/m1/s1	C11H16O	164.24410	(7R)-7-isopropenyl-4-methyl-1-oxaspiro[2.5]oct-4-ene		chebi:32955		beilstein	4665231;	;pmid	16780354;	;formula	C11H16O;	;reaxys	4665231
chebi:93317				N-(3,3-dimethylbutyl)-6-phenyl-3-(2-pyridinyl)-1,2,4-triazin-5-amine		333.431	VZQQBRATUAQGEU-UHFFFAOYSA-N	InChI=1S/C20H23N5/c1-20(2,3)12-14-22-19-17(15-9-5-4-6-10-15)24-25-18(23-19)16-11-7-8-13-21-16/h4-11,13H,12,14H2,1-3H3,(H,22,23,25)	C20H23N5	CC(C)(C)CCNC1=C(N=NC(=N1)C2=CC=CC=N2)C3=CC=CC=C3		chebi:32863		lincs	LSM-3674;	;formula	C20H23N5
chebi:118046				2-[(2R,5R,6S)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(4-phenylphenyl)acetamide		HUTGYGSTODGUGG-DNVJHFABSA-N	C26H30N4O5	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	478.541	InChI=1S/C26H30N4O5/c1-16-25(17(2)35-30-16)29-26(33)28-22-13-12-21(34-23(22)15-31)14-24(32)27-20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,21-23,31H,12-15H2,1-2H3,(H,27,32)(H2,28,29,33)/t21-,22-,23-/m1/s1				lincs	LSM-29495;	;formula	C26H30N4O5
chebi:122948				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCCC5=CC=CC=C5	InChI=1S/C27H32N2O5/c30-16-24-27-22(14-20(33-24)15-25(31)28-11-10-17-4-2-1-3-5-17)21-13-19(8-9-23(21)34-27)29-26(32)12-18-6-7-18/h1-5,8-9,13,18,20,22,24,27,30H,6-7,10-12,14-16H2,(H,28,31)(H,29,32)/t20-,22+,24+,27-/m0/s1	464.554	YWCZLJIWAJYPHK-YRGRZTQCSA-N	C27H32N2O5				lincs	LSM-34391;	;formula	C27H32N2O5
chebi:108869				1-[[(2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		C25H37N5O5	GPPKFMUWSJEKJP-PONJGIIJSA-N	InChI=1S/C25H37N5O5/c1-15-12-30(16(2)14-31)23(32)11-19-10-20(28(5)6)8-9-21(19)34-22(15)13-29(7)25(33)26-24-17(3)27-35-18(24)4/h8-10,15-16,22,31H,11-14H2,1-7H3,(H,26,33)/t15-,16-,22+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@@H](C)CO	487.593		chebi:23665		lincs	LSM-20268;	;formula	C25H37N5O5
chebi:128750				(1R,2aS,8bS)-N-(2-fluorophenyl)-1-(hydroxymethyl)-4-[oxo(2-pyridinyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		ZPDCCBMYJGFFFY-FSSWDIPSSA-N	432.448	C1[C@@H]2[C@@H]([C@@H](N2C(=O)NC3=CC=CC=C3F)CO)C4=CC=CC=C4N1C(=O)C5=CC=CC=N5	C24H21FN4O3	InChI=1S/C24H21FN4O3/c25-16-8-2-3-9-17(16)27-24(32)29-20-13-28(23(31)18-10-5-6-12-26-18)19-11-4-1-7-15(19)22(20)21(29)14-30/h1-12,20-22,30H,13-14H2,(H,27,32)/t20-,21+,22+/m1/s1				lincs	LSM-40304;	;formula	C24H21FN4O3
chebi:69380		chebi:70412		stemofoline		DTVYAHOULQCSMS-WFDNSANHSA-N	InChI=1S/C22H29NO5/c1-5-6-8-21-14-7-9-23(21)13-10-15(21)27-22(14)16(13)11(2)18(28-22)19-17(25-4)12(3)20(24)26-19/h11,13-16H,5-10H2,1-4H3/b19-18-/t11-,13-,14+,15-,16+,21?,22+/m0/s1	387.46940	2(5H)-Furanone, 5-((2S,2aR,6S,7aS,7bS,8R,9S)-7b-butylhexahydro-9-methyl-4H-2,2,6-(epoxy(1)propanyl(3)ylidene)furo(2,3,4-gh)pyrrolizin-10-ylidene)-4-methoxy-3-methyl-, (5Z)-	C22H29NO5	[H][C@@]12C[C@]3([H])N4CC[C@@]([H])([C@]5(O\\C([C@@H](C)[C@]35[H])=C3OC(=O)C(C)=C/3OC)O1)[C@]24CCCC				cas	29881-57-0;	;pmid	21126060	21049906	21902195;	;formula	C22H29NO5
chebi:43825				2-\{2-[(1R)-1-[3-(cyclopropyloxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-3-yl)ethyl]-1,3-thiazol-5-yl\}-1,1,1,3,3,3-hexafluoropropan-2-ol		2-{2-[(1R)-1-[3-(cyclopropyloxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-3-yl)ethyl]-1,3-thiazol-5-yl}-1,1,1,3,3,3-hexafluoropropan-2-ol	C23H18F8N2O4S	(R)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-2-YL)ETHYL)PYRIDINE 1-OXIDE	SPOLCPORTSDTGD-OAHLLOKOSA-N	570.45333	[H]OC(c1sc(nc1[H])[C@@]([H])(c1c([H])c([H])c(OC([H])(F)F)c(OC2([H])C([H])([H])C2([H])[H])c1[H])C([H])([H])c1c([H])c([H])c([H])[n+]([O-])c1[H])(C(F)(F)F)C(F)(F)F	InChI=1S/C23H18F8N2O4S/c24-20(25)37-16-6-3-13(9-17(16)36-14-4-5-14)15(8-12-2-1-7-33(35)11-12)19-32-10-18(38-19)21(34,22(26,27)28)23(29,30)31/h1-3,6-7,9-11,14-15,20,34H,4-5,8H2/t15-/m1/s1				pdbechem	M99;	;formula	C23H18F8N2O4S
chebi:38348				7-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-7,8-dicarba-nido-undecaborane(11)		InChI=1S/C8H19B9N4/c1-3-4(5(18)21-6(19)20-3)2-8-7-9-11-10(8)14(8)12(7,8)13(7,9)15(9,11)16(10,11,14)17(12,13,14)15/h7,9-17H,2H2,1H3,(H4,18,19,20,21)	C8H19B9N4	XVJDFUQURIHDSJ-UHFFFAOYSA-N	5-{[7,8-dicarba-nido-undecaborane(11)-7-yl]methyl}-6-methylpyrimidine-2,4-diamine	[H][B]123[B]45([H])[C]67([H])[C]89(Cc%10c(C)nc(N)nc%10N)[B]11([H])[B]22%10([H])[B]343([H])[B]564([H])[B]785([H])[B]912([H])[B]%10345[H]	268.56242				formula	C8H19B9N4
chebi:33202				2-thiobarbituric acid		dihydro-2-thioxo-4,6(1H,5H)-pyrimidinedione	144.15284	InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)	2-thioxodihydropyrimidine-4,6(1H,5H)-dione	RVBUGGBMJDPOST-UHFFFAOYSA-N	2-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dione	thiobarbituric acid	C4H4N2O2S	O=C1CC(=O)NC(=S)N1				wikipedia	Thiobarbituric_acid;	;beilstein	120663;	;formula	C4H4N2O2S;	;gmelin	101333;	;cas	504-17-6;	;pmid	18401456	23832025	23411186	3654008	22506924	23523734	23896130	23792287	22467201;	;reaxys	120663
chebi:35440				(1R,2S)-3-phenylcyclohexa-3,5-diene-1,2-diol		188.22248	C12H12O2	(1R,2S)-3-phenylcyclohexa-3,5-diene-1,2-diol	InChI=1S/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H/t11-,12+/m1/s1	O[C@@H]1C=CC=C([C@@H]1O)c1ccccc1	UMAHGMFKBJHGME-NEPJUHHUSA-N		chebi:15599		beilstein	10868848;	;formula	C12H12O2
chebi:17934		chebi:8384	chebi:14879	chebi:26230		pregnan-21-al		302.49406	UJWPMRYSXHLYMB-XFNFOBRPSA-N	[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])CC=O	C21H34O	InChI=1S/C21H34O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h14-19H,3-13H2,1-2H3/t15?,16-,17+,18+,19+,20+,21-/m1/s1	Pregnan-21-al	pregnan-21-al		chebi:36886	chebi:131565		kegg	C00891;	;formula	C21H34O
chebi:31798				Malotilate		Malotilate	C12H16O4S2				cas	59937-28-9;	;kegg	D01770;	;formula	C12H16O4S2
chebi:82975				naloxegol		NKTR 118	NKTR-118	XNKCCCKFOQNXKV-ZRSCBOBOSA-N	InChI=1S/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1	NKTR118	C34H53NO11	COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC=C)c45	naloxegol	651.78470		chebi:35618	chebi:46774	chebi:26878		wikipedia	Naloxegol;	;kegg	D10479;	;formula	C34H53NO11;	;cas	854601-70-0;	;pmid	25278772	23726675	25112584	25209526	25220391	24238792	24896818	24946021	24945932;	;reaxys	14435712
chebi:31230				Aquayamycin		C25H26O10	InChI=1S/C25H26O10/c1-10-19(28)14(26)7-15(35-10)11-3-4-12-17(20(11)29)21(30)13-5-6-24(33)9-23(2,32)8-16(27)25(24,34)18(13)22(12)31/h3-6,10,14-15,19,26,28-29,32-34H,7-9H2,1-2H3/t10-,14-,15-,19-,23+,24+,25+/m1/s1	Aquayamycin	C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c1ccc2C(=O)C3=C(C=C[C@]4(O)C[C@@](C)(O)CC(=O)[C@]34O)C(=O)c2c1O	KCOULPRVOZDQEL-IFNZWHIZSA-N	486.469				cas	26055-63-0;	;kegg	C12412;	;knapsack	C00018739;	;formula	C25H26O10
chebi:89420				PC(18:4(6Z,9Z,12Z,15Z)/18:0)		1-Stearidonoyl-2-stearoyl-sn-glycero-3-phosphocholine	GPCho(36:4)	782.083	Phosphatidylcholine(18:4w3/18:0)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(36:4)	C44H80NO8P	Lecithin	GPCho(18:4n3/18:0)	GPCho(18:4w3/18:0)	Phosphatidylcholine(18:4/18:0)	PC aa C36:4	Phosphatidylcholine(18:4n3/18:0)	trimethyl(2-{[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium	PC(18:4/18:0)	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,42H,6-7,9,11-13,15,17-19,21,23-25,27,29-41H2,1-5H3/b10-8-,16-14-,22-20-,28-26-/t42-/m1/s1	PC(18:4n3/18:0)	MGPSPRHJNJDBJK-TXLPWOKVSA-N	PC(18:4w3/18:0)	Phosphatidylcholine(36:4)	GPCho(18:4/18:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08234;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H80NO8P;	;pmid	24023812
chebi:110687				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C26H35N5O5/c1-6-7-24(32)29-19-8-9-22-20(12-19)25(33)30(4)15-23(35-5)17(2)14-31(18(3)16-36-22)26(34)21-13-27-10-11-28-21/h8-13,17-18,23H,6-7,14-16H2,1-5H3,(H,29,32)/t17-,18+,23-/m0/s1	497.588	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C	BHMAENWMFITTIK-IXFSTUDKSA-N	C26H35N5O5		chebi:24995		lincs	LSM-22132;	;formula	C26H35N5O5
chebi:70450				deapioplatycoside E		1417.49020	UTBMWMLXRNXHHQ-ONYRRNLVSA-N	C64H104O34	InChI=1S/C64H104O34/c1-23-49(95-54-44(81)35(72)27(69)17-87-54)43(80)48(85)55(91-23)96-50-36(73)28(70)18-88-57(50)98-58(86)64-12-11-59(2,3)13-25(64)24-7-8-32-60(4)14-26(68)51(63(21-66,22-67)33(60)9-10-61(32,5)62(24,6)15-34(64)71)97-56-47(84)42(79)39(76)31(94-56)20-90-53-46(83)41(78)38(75)30(93-53)19-89-52-45(82)40(77)37(74)29(16-65)92-52/h7,23,25-57,65-85H,8-22H2,1-6H3/t23-,25-,26-,27+,28-,29+,30+,31+,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49-,50+,51-,52+,53+,54-,55-,56-,57-,60+,61+,62+,64+/m0/s1	[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O				chemspider	28282839;	;pmid	20939516;	;formula	C64H104O34
chebi:123873				4-(dimethylamino)-N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		FCDOAUZTELHSSL-NLJXWPIHSA-N	548.759	C30H52N4O5	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	InChI=1S/C30H52N4O5/c1-22-19-34(23(2)21-35)30(37)26-18-25(32(6)7)14-15-27(26)39-24(3)12-9-10-17-38-28(22)20-33(8)29(36)13-11-16-31(4)5/h14-15,18,22-24,28,35H,9-13,16-17,19-21H2,1-8H3/t22-,23+,24-,28+/m0/s1		chebi:24995		lincs	LSM-35315;	;formula	C30H52N4O5
chebi:87443				tetratriacontane		478.921	GWVDBZWVFGFBCN-UHFFFAOYSA-N	C34H70	tetratriacontane	InChI=1S/C34H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3	n-Tetratriacontane	C(CCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCC		chebi:83563		cas	14167-59-0;	;reaxys	1788466;	;pmid	26339153	27124544;	;formula	C34H70;	;lipid_maps_instance	LMFA11000587
chebi:79153				oscr#31		428.60260	C24H44O6	VXOVWFJOWNESCS-PGYXGQNHSA-N	InChI=1S/C24H44O6/c1-20-21(25)19-22(26)24(30-20)29-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-23(27)28/h15,17,20-22,24-26H,2-14,16,18-19H2,1H3,(H,27,28)/b17-15+/t20-,21+,22+,24+/m0/s1	(2E)-18-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]octadec-2-enoic acid	C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC\\C=C\\C(O)=O)[C@H](O)C[C@H]1O	18-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-octadecenoic acid		chebi:79020		cas	1355682-33-5;	;smid	oscr%2331;	;pmid	22239548;	;formula	C24H44O6;	;reaxys	22233467
chebi:111989				3-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C	C26H35N3O5	VOXXDJJXVVGJRQ-GGUMNFRJSA-N	InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-13-20(27-25(30)19-8-7-9-21(12-19)32-5)10-11-22(23)26(31)29(4)15-24(17)33-6/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18-,24+/m1/s1	469.574		chebi:24995		lincs	LSM-23402;	;formula	C26H35N3O5
chebi:101135				LSM-12504		557.724	ZQFGNRPCSITOFH-JAORTXGNSA-N	InChI=1S/C34H43N3O4/c1-24-20-37(25(2)22-38)33(39)30-18-12-11-17-29(30)28-16-10-9-15-27(28)23-41-32(24)21-36(5)34(40)31(35(3)4)19-26-13-7-6-8-14-26/h6-18,24-25,31-32,38H,19-23H2,1-5H3/t24-,25+,31-,32-/m1/s1	C34H43N3O4	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H](CC4=CC=CC=C4)N(C)C)[C@@H](C)CO				lincs	LSM-12504;	;formula	C34H43N3O4
chebi:72172				phosphatidylserine O-30:3(1-)		686.8764	C36H65NO9P	phosphatidylserine(O-30:3)	PS O-30:3	PS(O-30:3)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C36H65NO9P
chebi:31282				bevantolol hydrochloride		1-(3,4-dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol hydrochloride	InChI=1S/C20H27NO4.ClH/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3;/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3;1H	(+-)-1-((3,4-dimethoxyphenethyl)amino)-3-(m-tolyloxy)-2-propanol hydrochloride	C20H28ClNO4	381.89400	1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol hydrochloride	FJTKCFSPYUMXJB-UHFFFAOYSA-N	bevantolol hydrochloride	bevantolol HCl	N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-3-(3-methylphenoxy)propan-1-aminium chloride	[Cl-].COc1ccc(CC[NH2+]CC(O)COc2cccc(C)c2)cc1OC				cas	42864-78-8;	;beilstein	5195067;	;kegg	D01369;	;pmid	2878599;	;formula	C20H28ClNO4
chebi:86451				1-tetracosyl-2-[(6Z,9Z,12Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine		InChI=1S/C50H96NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-45-55-47-49(48-57-59(53,54)56-46-44-51(3,4)5)58-50(52)43-41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h15,17,21,29,33,35,49H,6-14,16,18-20,22-28,30-32,34,36-48H2,1-5H3/b17-15-,29-21-,35-33-/t49-/m1/s1	(2R)-2-{[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy}-3-(tetracosyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\\C=C/C\\C=C/C\\C=C/CCCCC	854.27350	LDFITNYTODJQBW-AQBSXLNYSA-N	C50H96NO7P	PC(O-24:0/18:3(6Z,9Z,12Z))		chebi:85585	chebi:36702		formula	C50H96NO7P;	;lipid_maps_instance	LMGP01020252
chebi:114128				3-[(4S,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	C32H39N3O7S	InChI=1S/C32H39N3O7S/c1-21-16-35(22(2)19-36)43(38,39)31-12-10-25(24-7-6-8-26(14-24)32(37)33(3)4)15-29(31)42-30(21)18-34(5)17-23-9-11-27-28(13-23)41-20-40-27/h6-15,21-22,30,36H,16-20H2,1-5H3/t21-,22-,30+/m0/s1	609.735	MYWSUSXCAZFZDP-MWXNICTNSA-N				lincs	LSM-25559;	;formula	C32H39N3O7S
chebi:57724				dCTP(3-)		Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O2)c(=O)n1	dCTP trianion	C9H13N3O13P3	464.13310	InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1	RGWHQCVHVJXOKC-SHYZEUOFSA-K				formula	C9H13N3O13P3
chebi:90883				2,3-dichloromuconate(2-)		SOSGLWHQVQUMLM-UHFFFAOYSA-L	InChI=1S/C6H4Cl2O4/c7-3(1-2-4(9)10)5(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2	2,3-dichloromuconate	208.984	C6H2Cl2O4	O=C([O-])C=CC(=C(C([O-])=O)Cl)Cl	2,3-dichlorohexa-2,4-dienedioate		chebi:38424		formula	C6H2Cl2O4
chebi:73959				1-methylhypoxanthine		InChI=1S/C6H6N4O/c1-10-3-9-5-4(6(10)11)7-2-8-5/h2-3H,1H3,(H,7,8)	KIQMCGMHGVXDFW-UHFFFAOYSA-N	1-methyl-1,7-dihydro-6H-purin-6-one	1,7-Dihydro-1-methyl-6H-Purin-6-one	Cn1cnc2nc[nH]c2c1=O	150.13800	C6H6N4O	1-Methyl-1,9-dihydro-6H-purin-6-one				cas	1125-39-9;	;hmdb	HMDB13141;	;reaxys	145942;	;formula	C6H6N4O
chebi:125219				3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[oxo(1-piperidinyl)methyl]-5-phenyl-5H-oxazol-4-yl]propanoic acid tert-butyl ester		QDGYMWPBIKSABL-DHIFEGFHSA-N	536.660	InChI=1S/C31H40N2O6/c1-30(2,3)39-26(35)17-18-31(29(36)33-19-8-5-9-20-33)27(23-11-6-4-7-12-23)38-28(32-31)24-13-15-25(16-14-24)37-22-10-21-34/h4,6-7,11-16,27,34H,5,8-10,17-22H2,1-3H3/t27-,31-/m0/s1	C31H40N2O6	CC(C)(C)OC(=O)CC[C@]1([C@@H](OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3)C(=O)N4CCCCC4				lincs	LSM-36687;	;formula	C31H40N2O6
chebi:63790				glyco-amino-acid anion		glyco-amino-acid anions		chebi:37022		formula	
chebi:79062				icas#15		459.53200	C[C@H](CCCCC\\C=C\\C(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12	C25H33NO7	InChI=1S/C25H33NO7/c1-16(10-6-4-3-5-7-13-23(28)29)31-25-21(27)14-22(17(2)32-25)33-24(30)19-15-26-20-12-9-8-11-18(19)20/h7-9,11-13,15-17,21-22,25-27H,3-6,10,14H2,1-2H3,(H,28,29)/b13-7+/t16-,17+,21-,22-,25-/m1/s1	9R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-decenoic acid	(2E,9RR)-9-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}dec-2-enoic acid	USUOYFVGXSARBX-PHFSXSHVSA-N		chebi:79020	chebi:79024		cas	1355682-99-3;	;smid	icas%2315%0D;	;reaxys	22233464;	;formula	C25H33NO7;	;pmid	22239548
chebi:66465				Z-senegasaponin a		InChI=1S/C74H110O35/c1-31-54(104-43(80)16-11-33-9-12-34(96-8)13-10-33)52(89)57(107-63-53(90)56(106-65-58(91)74(95,29-78)30-98-65)55(32(2)99-63)105-60-49(86)46(83)40(27-97-60)103-61-50(87)47(84)44(81)38(25-75)101-61)64(100-31)109-67(94)72-20-19-68(3,4)23-36(72)35-14-15-41-69(5)24-37(79)59(108-62-51(88)48(85)45(82)39(26-76)102-62)71(7,66(92)93)42(69)17-18-70(41,6)73(35,28-77)22-21-72/h9-14,16,31-32,36-42,44-65,75-79,81-91,95H,15,17-30H2,1-8H3,(H,92,93)/b16-11-/t31-,32+,36+,37+,38-,39-,40-,41-,42-,44+,45-,46+,47+,48+,49-,50-,51-,52+,53-,54+,55+,56+,57-,58+,59+,60+,61+,62+,63+,64+,65+,69-,70-,71+,72+,73+,74-/m1/s1	MHKVFEQHYBEOHA-OMUNMRBTSA-N	C74H110O35	3-O-beta-D-glucopyranosylpresenegenin 28-O-{[beta-D-apiofuranosyl(1->3)][beta-D-galactopyranosyl(1->4)-beta-D-xylopyranosyl(1->4)]-alpha-L-rhamnopyranosyl(1->3)}{4-O-(Z)-4"-methoxycinnamoyl}-beta-D-fucopyranosid	beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-3-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-alpha-L-mannopyranosyl-(1->2)-6-deoxy-1-O-[(2beta,3beta)-3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl]-4-O-[(2Z)-3-(4-methoxyphenyl)prop-2-enoyl]-beta-D-galactopyranos	1559.64420	[H][C@]1(OC[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@@H](OC(=O)\\C=C/c3ccc(OC)cc3)[C@@H](C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O)[C@@H]1O[C@]1([H])OC[C@](O)(CO)[C@H]1O		chebi:74453		reaxys	7333708;	;formula	C74H110O35;	;pmid	8582013
chebi:123783				(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C32H49N3O5	555.750	HLAXWBUNQRUQJP-XDAUYTPDSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	InChI=1S/C32H49N3O5/c1-23-19-35(24(2)22-36)32(37)29-18-27(33(4)5)13-16-30(29)40-25(3)10-8-9-17-39-31(23)21-34(6)20-26-11-14-28(38-7)15-12-26/h11-16,18,23-25,31,36H,8-10,17,19-22H2,1-7H3/t23-,24+,25-,31-/m1/s1		chebi:24995		lincs	LSM-35225;	;formula	C32H49N3O5
chebi:84406				cleistanthins				chebi:37581	chebi:35618		pmid	20183701	22923957	14646474	22787347	21824057	17447300	18319533	21615057	20397801	21992915	20871771	15260387	17212028	25040437	19942753	12870879	24237798;	;formula	
chebi:78344				Src Inhibitor-5		CVOJFSBJHSHLQV-UHFFFAOYSA-N	458.93800	N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine	InChI=1S/C23H27ClN4O4/c1-29-16-4-5-18(24)20(12-16)27-23-17-13-21(30-2)22(14-19(17)25-15-26-23)32-9-3-6-28-7-10-31-11-8-28/h4-5,12-15H,3,6-11H2,1-2H3,(H,25,26,27)	C23H27ClN4O4	COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)c1	4-[(2-chloro-5-methoxyphenyl)amino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazoline		chebi:35618	chebi:46774		reaxys	9667079;	;formula	C23H27ClN4O4
chebi:58136				2,5-dioxopentanoate		2,5-dioxopentanoate	VHKNBDIQDAXGBL-UHFFFAOYSA-M	129.09080	InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)/p-1	[H]C(=O)CCC(=O)C([O-])=O	C5H5O4		chebi:35979		formula	C5H5O4
chebi:68702				5'-hydroxy-asperentin-8-O-methylether		COc1cc(O)cc2CC(C[C@H]3CCC(O)[C@H](C)O3)OC(=O)c12	6-hydroxy-3-{[(2R,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]methyl}-8-methoxy-3,4-dihydro-1H-isochromen-1-one	WGJKMUHOVVKNEQ-VFEZIHALSA-N	C17H22O6	InChI=1S/C17H22O6/c1-9-14(19)4-3-12(22-9)8-13-6-10-5-11(18)7-15(21-2)16(10)17(20)23-13/h5,7,9,12-14,18-19H,3-4,6,8H2,1-2H3/t9-,12+,13?,14?/m0/s1	322.35300		chebi:35618	chebi:38758		pmid	4207788	17125234;	;formula	C17H22O6;	;reaxys	15811806
chebi:111423				4-[[(2,6-dimethyl-4-quinolinyl)hydrazo]methylidene]-2-ethoxy-1-cyclohexa-2,5-dienone		LOQKELKTVLBWSV-UHFFFAOYSA-N	C20H21N3O2	CCOC1=CC(=CNNC2=CC(=NC3=C2C=C(C=C3)C)C)C=CC1=O	InChI=1S/C20H21N3O2/c1-4-25-20-11-15(6-8-19(20)24)12-21-23-18-10-14(3)22-17-7-5-13(2)9-16(17)18/h5-12,21H,4H2,1-3H3,(H,22,23)	335.400				lincs	LSM-22879;	;formula	C20H21N3O2
chebi:108541				4-[2-(4-bromo-2-chlorophenoxy)-1-oxoethyl]-1-piperazinecarboxylic acid ethyl ester		CCOC(=O)N1CCN(CC1)C(=O)COC2=C(C=C(C=C2)Br)Cl	FHXLTHHWLKREEX-UHFFFAOYSA-N	InChI=1S/C15H18BrClN2O4/c1-2-22-15(21)19-7-5-18(6-8-19)14(20)10-23-13-4-3-11(16)9-12(13)17/h3-4,9H,2,5-8,10H2,1H3	405.671	C15H18BrClN2O4		chebi:48683		lincs	LSM-19915;	;formula	C15H18BrClN2O4
chebi:5178				Fruticosonine		YKGQTGZOJCRHNO-GDBMZVCRSA-N	Fruticosonine	312.450	C20H28N2O	C[C@@H]1CC[C@H](CC1=O)C(C)(C)NCCc1c[nH]c2ccccc12	InChI=1S/C20H28N2O/c1-14-8-9-16(12-19(14)23)20(2,3)22-11-10-15-13-21-18-7-5-4-6-17(15)18/h4-7,13-14,16,21-22H,8-12H2,1-3H3/t14-,16-/m1/s1				cas	73326-88-2;	;kegg	C09191;	;knapsack	C00001728;	;formula	C20H28N2O
chebi:74161				C26:1-CoA(4-)		hexacosenoyl-CoA	C47H80N7O17P3S	hexacosenoyl-coenzyme A(4-)	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O	1140.16100		chebi:77331		formula	C47H80N7O17P3S
chebi:66072				indicanone		C15H20O2	232.31810	BIWBNAFBKLFTGT-LLVKDONJSA-N	(+)-indicanone	(5R)-8-(hydroxymethyl)-3-methyl-5-(prop-1-en-2-yl)-4,5,6,7-tetrahydroazulen-2(1H)-one	CC(=C)[C@@H]1CCC(CO)=C2CC(=O)C(C)=C2C1	InChI=1S/C15H20O2/c1-9(2)11-4-5-12(8-16)14-7-15(17)10(3)13(14)6-11/h11,16H,1,4-8H2,2-3H3/t11-/m1/s1		chebi:15734		reaxys	22726878;	;formula	C15H20O2;	;pmid	22588646	15635251
chebi:101699				LSM-13062		InChI=1S/C29H41N3O4/c1-19(2)22(5)30-29(35)31(6)16-27-20(3)15-32(21(4)17-33)28(34)26-14-10-9-13-25(26)24-12-8-7-11-23(24)18-36-27/h7-14,19-22,27,33H,15-18H2,1-6H3,(H,30,35)/t20-,21-,22+,27+/m1/s1	RFSXMDVZFWHRJB-YHZQYDDPSA-N	C29H41N3O4	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@@H](C)C(C)C)[C@H](C)CO	495.655				lincs	LSM-13062;	;formula	C29H41N3O4
chebi:127191				(3-fluorophenyl)-[(8R,9S,10R)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		InChI=1S/C29H33FN2O3/c30-24-7-5-6-23(18-24)28(34)31-16-3-4-17-32-25(19-31)27(26(32)20-33)22-10-8-21(9-11-22)12-15-29(35)13-1-2-14-29/h5-11,18,25-27,33,35H,1-4,13-14,16-17,19-20H2/t25-,26-,27-/m0/s1	C29H33FN2O3	476.583	OEVUOILLXMHDGY-QKDODKLFSA-N	C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)C5=CC(=CC=C5)F)O				lincs	LSM-38751;	;formula	C29H33FN2O3
chebi:94492				2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedinitrile		C1=C(C=C(C(=C1[N+](=O)[O-])O)O)C=C(C#N)C#N	C10H5N3O4	KUXOYSZHUFZKHN-UHFFFAOYSA-N	InChI=1S/C10H5N3O4/c11-4-7(5-12)1-6-2-8(13(16)17)10(15)9(14)3-6/h1-3,14-15H	231.165				lincs	LSM-5257;	;formula	C10H5N3O4
chebi:78981				UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose(2-)		C17H23N3O17P2	603.32300	InChI=1S/C17H25N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-12,14-16,21,24-25,27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11-,12-,14-,15-,16-/m1/s1	OYJZKJWFDYJVEF-OOOKLUETSA-L	UDP-2-acetamido-3-dehydro-2-deoxy-alpha-D-glucopyranose	CC(=O)N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)C1=O				pmid	18634748;	;formula	C17H23N3O17P2
chebi:128664				(2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-2-(hydroxymethyl)-N-propan-2-yl-4-[(propan-2-ylamino)methyl]-1-azetidinecarboxamide		InChI=1S/C24H37N3O2/c1-16(2)25-14-21-23(22(15-28)27(21)24(29)26-17(3)4)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h8,10-13,16-17,21-23,25,28H,5-7,9,14-15H2,1-4H3,(H,26,29)/t21-,22+,23+/m1/s1	CC(C)NC[C@@H]1[C@@H]([C@@H](N1C(=O)NC(C)C)CO)C2=CC=C(C=C2)C3=CCCCC3	BSSUTQZTYNNNAP-VJBWXMMDSA-N	C24H37N3O2	399.570				lincs	LSM-40218;	;formula	C24H37N3O2
chebi:118752				N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]ethyl]-3-(1-piperidinyl)propanamide		462.583	COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)CCN3CCCCC3	VIRGWJWOQCDSPY-VSKRKVRLSA-N	InChI=1S/C24H38N4O5/c1-32-19-7-5-18(6-8-19)26-24(31)27-21-10-9-20(33-22(21)17-29)11-13-25-23(30)12-16-28-14-3-2-4-15-28/h5-8,20-22,29H,2-4,9-17H2,1H3,(H,25,30)(H2,26,27,31)/t20-,21-,22+/m1/s1	C24H38N4O5				lincs	LSM-30201;	;formula	C24H38N4O5
chebi:127428				1-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		InChI=1S/C33H56N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h15-16,18,23-27,31,38H,7-14,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25+,26-,31+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3	C33H56N4O5	LVWPDIFFHCBIRV-GURVGDRESA-N	588.823		chebi:24995		lincs	LSM-38986;	;formula	C33H56N4O5
chebi:66138				kansuiphorin A		C54H90O9	883.28700	[H][C@]12C=C(COC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@]3(O)[C@@H](OC(=O)C(C)C(C)C)C(C)=C[C@]3([C@H](C)C[C@]3(OC(=O)CCCCCCCCCCC)[C@@]1([H])C3(C)C)C2=O	InChI=1S/C54H90O9/c1-10-12-14-16-18-20-21-22-23-25-26-28-30-32-44(55)61-37-42-34-43-46-51(8,9)53(46,63-45(56)33-31-29-27-24-19-17-15-13-11-2)36-40(6)52(48(43)58)35-39(5)49(54(52,60)47(42)57)62-50(59)41(7)38(3)4/h34-35,38,40-41,43,46-47,49,57,60H,10-33,36-37H2,1-9H3/t40-,41?,43+,46-,47-,49+,52+,53+,54+/m1/s1	Hexadecanoic acid,(6-(2,3-dimethyl-1-oxobutoxy)- 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-1,1,7,9- tetramethyl-11-oxo-10a-((1-oxododecyl)oxy)-1H-2,8a- methanocyclopenta(a)cyclopropa(e)cyclodecen-4-yl)methyl ester	[(1aR,2S,5R,5aS,6S,8aS,9R,10aS)-6-[(2,3-dimethylbutanoyl)oxy]-10a-(dodecanoyloxy)-5,5a-dihydroxy-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-4-yl]methyl hexadecanoate	ILEDHBXLZDJQHK-DIUMXIAZSA-N	13-hydroxyingenol-3-(2,3-dimethylbutanoate)-13-dodecanoate-20-hexadecanoate		chebi:35748	chebi:87659	chebi:36130		cas	135883-24-8;	;pmid	23054711	1955882;	;formula	C54H90O9;	;reaxys	8305959
chebi:114275				2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-4-oxo-5,6-dihydro-1,3-thiazine-6-carboxylic acid		CC(=NNC1=NC(=O)CC(S1)C(=O)O)C2=CC=C(C=C2)OC	InChI=1S/C14H15N3O4S/c1-8(9-3-5-10(21-2)6-4-9)16-17-14-15-12(18)7-11(22-14)13(19)20/h3-6,11H,7H2,1-2H3,(H,19,20)(H,15,17,18)	C14H15N3O4S	GGGAIFBVFDAWTG-UHFFFAOYSA-N	321.353		chebi:51683		lincs	LSM-25735;	;formula	C14H15N3O4S
chebi:132872				mono(3-carboxypropyl) phthalate		252.221	C(C1=C(C=CC=C1)C(=O)OCCCC(=O)O)(=O)O	mono-3-carboxypropyl phthalate	2-[(3-carboxypropoxy)carbonyl]benzoic acid	C12H12O6	InChI=1S/C12H12O6/c13-10(14)6-3-7-18-12(17)9-5-2-1-4-8(9)11(15)16/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16)	mono-(3-carboxypropyl) phthalate	IYTPMLIWBZMBSL-UHFFFAOYSA-N		chebi:35692	chebi:132610		pmid	25596636	20951405	24247736	22967065	16263692	21749963	23799650	22796563;	;formula	C12H12O6;	;reaxys	11280114
chebi:130612				1-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C25H40N4O4	UCKREMIJSDYNRS-PNCHPQGNSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3CC3)[C@H](C)CO	InChI=1S/C25H40N4O4/c1-16(2)26-25(32)27-21-8-9-22-20(10-21)11-24(31)29(18(4)15-30)12-17(3)23(33-22)14-28(5)13-19-6-7-19/h8-10,16-19,23,30H,6-7,11-15H2,1-5H3,(H2,26,27,32)/t17-,18-,23+/m1/s1	460.610		chebi:35618		lincs	LSM-42161;	;formula	C25H40N4O4
chebi:60652				porfimer		1676.00530	C96H101N12O13R3	dihematoporphyrin ether				drugbank	DB00707;	;reaxys	11092519;	;formula	C96H101N12O13R3
chebi:129357				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide		QOQOLXTVYWSIIG-ZOCZFRKYSA-N	477.576	C23H31N3O6S	InChI=1S/C23H31N3O6S/c1-15-13-26(16(2)14-27)23(28)19-6-5-7-20(22(19)32-21(15)12-24-3)25-33(29,30)18-10-8-17(31-4)9-11-18/h5-11,15-16,21,24-25,27H,12-14H2,1-4H3/t15-,16-,21+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CNC)[C@H](C)CO		chebi:35358		lincs	LSM-40908;	;formula	C23H31N3O6S
chebi:58469				1D-myo-inositol 4-phosphate(2-)		C6H11O9P	1D-myo-inositol 4-phosphate	INAPMGSXUVUWAF-CNWJWELYSA-L	258.11990	1D-myo-inositol 4-phosphate dianion	O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O	(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3-,4+,5-,6-/m0/s1		chebi:84139		formula	C6H11O9P
chebi:58834				tetrahomomethionine zwitterion		2-azaniumyl-8-(methylsulfanyl)octanoate	2-ammonio-8-(methylsulfanyl)octanoate	InChI=1S/C9H19NO2S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12)	205.31800	NBXNZQFZGOQQPE-UHFFFAOYSA-N	C9H19NO2S	CSCCCCCCC([NH3+])C([O-])=O				formula	C9H19NO2S
chebi:119731				3-cyclopentyl-1-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		InChI=1S/C26H36N4O5S/c1-18-15-30(19(2)17-31)36(33,34)25-11-10-20(21-7-6-12-27-14-21)13-23(25)35-24(18)16-29(3)26(32)28-22-8-4-5-9-22/h6-7,10-14,18-19,22,24,31H,4-5,8-9,15-17H2,1-3H3,(H,28,32)/t18-,19+,24-/m1/s1	C26H36N4O5S	AOAVRGNJVMAOBU-YDIMBITNSA-N	516.655	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@@H]1CN(C)C(=O)NC4CCCC4)[C@@H](C)CO		chebi:35618		lincs	LSM-31175;	;formula	C26H36N4O5S
chebi:104894				2,3,4-trimethyl-N-(3-pyridinyl)benzenesulfonamide		CC1=C(C(=C(C=C1)S(=O)(=O)NC2=CN=CC=C2)C)C	C14H16N2O2S	InChI=1S/C14H16N2O2S/c1-10-6-7-14(12(3)11(10)2)19(17,18)16-13-5-4-8-15-9-13/h4-9,16H,1-3H3	SZZAZESVMPZHKE-UHFFFAOYSA-N	276.356		chebi:35358		lincs	LSM-16256;	;formula	C14H16N2O2S
chebi:34255				2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane		SMFZKOLFXRQOIX-UHFFFAOYSA-N	ClC(Cl)C(c1ccc(Cl)cc1)c1cccc(Cl)c1	320.041	C14H10Cl4	m,p'-DDD	2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane	InChI=1S/C14H10Cl4/c15-11-6-4-9(5-7-11)13(14(17)18)10-2-1-3-12(16)8-10/h1-8,13-14H				cas	4329-12-8;	;kegg	C14714;	;formula	C14H10Cl4
chebi:114282				N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide		264.345	C13H16N2O2S	CC(C)CC(=O)NC1=NC2=C(S1)C=CC(=C2)OC	JFJCXZVYYHCHFP-UHFFFAOYSA-N	InChI=1S/C13H16N2O2S/c1-8(2)6-12(16)15-13-14-10-7-9(17-3)4-5-11(10)18-13/h4-5,7-8H,6H2,1-3H3,(H,14,15,16)				lincs	LSM-25742;	;formula	C13H16N2O2S
chebi:40125				7-(5-deoxy-beta-D-ribofuranosyl)-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-amine		InChI=1S/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/t4-,7-,8-,11-/m1/s1	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])[H])[C@@]1([H])O[H])n1c([H])c(I)c2c(nc([H])nc12)N([H])[H]	7-(5-deoxy-beta-D-ribofuranosyl)-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-amine	NTXUAWGNGBSCRS-TZQXKBMNSA-N	7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE	C11H13IN4O3	376.15055				pdbechem	5I5;	;formula	C11H13IN4O3
chebi:104232				1-piperidinyl-[1-(3-pyridinylmethyl)-3-piperidinyl]methanone		C17H25N3O	InChI=1S/C17H25N3O/c21-17(20-10-2-1-3-11-20)16-7-5-9-19(14-16)13-15-6-4-8-18-12-15/h4,6,8,12,16H,1-3,5,7,9-11,13-14H2	287.401	UCTQQTQLEJOYLT-UHFFFAOYSA-N	C1CCN(CC1)C(=O)C2CCCN(C2)CC3=CN=CC=C3				lincs	LSM-15596;	;formula	C17H25N3O
chebi:80931				Plocamene D		C10H13Cl3	InChI=1S/C10H13Cl3/c1-7-6-10(2,3-4-11)9(13)5-8(7)12/h3-4,8-9H,1,5-6H2,2H3/b4-3+/t8-,9+,10-/m0/s1	C[C@@]1(CC(=C)[C@@H](Cl)C[C@H]1Cl)\\C=C\\Cl	UIGKAXNXTQIYIW-FPSIUDEGSA-N	239.56900				cas	62560-51-4;	;kegg	C17105;	;knapsack	C00010454;	;formula	C10H13Cl3
chebi:91515				2-hydroxy-2-phenylacetic acid [(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester		ZTVIKZXZYLEVOL-NAOUJUTFSA-N	C16H21NO3	CN1[C@H]2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O	InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13?,14?,15?/m0/s1	275.343				lincs	LSM-1299;	;formula	C16H21NO3
chebi:119838				3,4-dichloro-N-(4-chloro-3-methyl-5-isoxazolyl)benzamide		305.545	MWELORGSKQVOFZ-UHFFFAOYSA-N	CC1=NOC(=C1Cl)NC(=O)C2=CC(=C(C=C2)Cl)Cl	InChI=1S/C11H7Cl3N2O2/c1-5-9(14)11(18-16-5)15-10(17)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H,15,17)	C11H7Cl3N2O2				lincs	LSM-31282;	;formula	C11H7Cl3N2O2
chebi:10036		chebi:13221		wax ester		Wax esters	a wax ester	[*]OC([*])=O	CO2R2		chebi:35748		wikipedia	Wax_ester;	;kegg	C01629;	;pmid	12831900	21247555	23109878	23272127	22685145	23087036	17750349	23196873	21961954	22878160	21256496	18821728	22058425;	;formula	CO2R2;	;metacyc	Wax-Esters
chebi:129587				1-[(1S,2aS,8bS)-1-(hydroxymethyl)-2-(3-pyridinylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoro-1-propanone		InChI=1S/C20H20F3N3O2/c21-20(22,23)8-18(28)26-11-16-19(14-5-1-2-6-15(14)26)17(12-27)25(16)10-13-4-3-7-24-9-13/h1-7,9,16-17,19,27H,8,10-12H2/t16-,17-,19+/m1/s1	C20H20F3N3O2	MLJFMAHJLRFJJA-LMMKCTJWSA-N	391.388	C1[C@@H]2[C@@H]([C@H](N2CC3=CN=CC=C3)CO)C4=CC=CC=C4N1C(=O)CC(F)(F)F				lincs	LSM-41138;	;formula	C20H20F3N3O2
chebi:57597				sn-glycerol 3-phosphate(2-)		OC[C@@H](O)COP([O-])([O-])=O	(2R)-2,3-dihydroxypropyl phosphate	(2R)-3-(phosphonatooxy)propane-1,2-diol	sn-glycerol 3-phosphate	InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2/t3-/m1/s1	170.05780	AWUCVROLDVIAJX-GSVOUGTGSA-L	C3H7O6P				beilstein	6115564;	;formula	C3H7O6P
chebi:78098				1-palmitylglycerone 3-phosphate		3-(hexadecyloxy)-2-oxopropyl dihydrogen phosphate	KFZPNXQHABIFMZ-UHFFFAOYSA-N	C19H39O6P	InChI=1S/C19H39O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-19(20)18-25-26(21,22)23/h2-18H2,1H3,(H2,21,22,23)	394.48310	CCCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O	1-hexadecylglycerone 3-phosphate		chebi:17197		reaxys	2155194;	;formula	C19H39O6P
chebi:124163				N-[(2S,3S)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		552.620	YDROTQNFRPJPRD-CUAXAMRHSA-N	InChI=1S/C29H36N4O7/c1-17-13-33(18(2)15-34)27(35)11-20-10-21(30-28(36)19-4-5-19)6-8-23(20)40-26(17)14-32(3)29(37)31-22-7-9-24-25(12-22)39-16-38-24/h6-10,12,17-19,26,34H,4-5,11,13-16H2,1-3H3,(H,30,36)(H,31,37)/t17-,18+,26+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@H](C)CO	C29H36N4O7				lincs	LSM-35605;	;formula	C29H36N4O7
chebi:108934				5-(1,3-benzodioxol-5-yl)-3-phenyl-2-sulfanylidene-4H-thiazolo[4,5-d]pyrimidin-7-one		InChI=1S/C18H11N3O3S2/c22-17-14-16(21(18(25)26-14)11-4-2-1-3-5-11)19-15(20-17)10-6-7-12-13(8-10)24-9-23-12/h1-8H,9H2,(H,19,20,22)	C1OC2=C(O1)C=C(C=C2)C3=NC(=O)C4=C(N3)N(C(=S)S4)C5=CC=CC=C5	381.431	C18H11N3O3S2	OVLHHZKMWPBWGJ-UHFFFAOYSA-N				lincs	LSM-20332;	;formula	C18H11N3O3S2
chebi:117619				(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C32H49N3O5	555.750	HLAXWBUNQRUQJP-TXHDDHBJSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	InChI=1S/C32H49N3O5/c1-23-19-35(24(2)22-36)32(37)29-18-27(33(4)5)13-16-30(29)40-25(3)10-8-9-17-39-31(23)21-34(6)20-26-11-14-28(38-7)15-12-26/h11-16,18,23-25,31,36H,8-10,17,19-22H2,1-7H3/t23-,24+,25-,31+/m0/s1		chebi:24995		lincs	LSM-29068;	;formula	C32H49N3O5
chebi:81952				bupirimate		Dimethylsulfamic acid 5-butyl-2-(ethylamino)-6-methyl-4-pyrimidinyl ester	5-Butyl-2-ethylamino-6-methylpyrimidin-4-yl dimethylsulphamate	5-Butyl-2-(ethylamino)-6-methyl-4-pyrimidinyl dimethylsulfamate	InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)	DSKJPMWIHSOYEA-UHFFFAOYSA-N	2-Aethylamino-5-butyl-4-yl-dimethylsulfamat	C13H24N4O3S	316.42000	5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl dimethylsulfamate	CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C				wikipedia	Bupirimate;	;pesticides	bupirimate;	;kegg	C18776;	;formula	C13H24N4O3S;	;cas	41483-43-6;	;patent	DE3441674	CN101617658	CN101647442	GB2112287	CN101632364	CN101632374	CN101647443;	;agr	IND44683022;	;pmid	1333747	25035916	20736058	7835474	1322478	11271705	11407590	8381343	22467459;	;reaxys	758056
chebi:122939				1-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea		CN1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F	548.555	C27H31F3N4O5	CWTFRDOIHJRUHI-ASASOQJESA-N	InChI=1S/C27H31F3N4O5/c1-33-8-10-34(11-9-33)24(36)14-19-13-21-20-12-18(6-7-22(20)39-25(21)23(15-35)38-19)32-26(37)31-17-4-2-16(3-5-17)27(28,29)30/h2-7,12,19,21,23,25,35H,8-11,13-15H2,1H3,(H2,31,32,37)/t19-,21-,23+,25+/m1/s1				lincs	LSM-34382;	;formula	C27H31F3N4O5
chebi:96675				2-fluoro-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C26H30FN3O6S2/c1-18-15-30(19(2)17-31)38(34,35)26-9-8-21(20-10-12-28-13-11-20)14-23(26)36-24(18)16-29(3)37(32,33)25-7-5-4-6-22(25)27/h4-14,18-19,24,31H,15-17H2,1-3H3/t18-,19-,24+/m0/s1	563.664	C26H30FN3O6S2	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@@H](C)CO	QHDFXKNEEFSYRF-AXHZCLLHSA-N				lincs	LSM-8054;	;formula	C26H30FN3O6S2
chebi:92337				4-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid		C15H9FN2O3	C1=CC(=CC(=C1)F)C2=NC(=NO2)C3=CC=C(C=C3)C(=O)O	KJGAVQGHLBINCW-UHFFFAOYSA-N	InChI=1S/C15H9FN2O3/c16-12-3-1-2-11(8-12)14-17-13(18-21-14)9-4-6-10(7-5-9)15(19)20/h1-8H,(H,19,20)	284.243				lincs	LSM-2412;	;formula	C15H9FN2O3
chebi:88986				TG(18:1(11Z)/18:0/18:1(11Z))[iso3]		C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCCCC/C=C\\CCCCCC)=O	Triacylglycerol	1-Vaccenoyl-2-stearoyl-3-vaccenoyl-glycerol	C57H106O6	TAG(54:2)	Tracylglycerol(18:1w7/18:0/18:1w7)	Tracylglycerol(18:1/18:0/18:1)	InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19-20,22-23,54H,4-18,21,24-53H2,1-3H3/b22-19-,23-20-	Tracylglycerol(18:1n7/18:0/18:1n7)	3-[(11Z)-octadec-11-enoyloxy]-2-(octadecanoyloxy)propyl (11Z)-octadec-11-enoate	FUPOUCRLDGEIDS-IKJQKJQYSA-N	887.450	TAG(18:1w7/18:0/18:1w7)	TG(18:1w7/18:0/18:1w7)	TG(18:1/18:0/18:1)	TG(54:2)	TAG(18:1/18:0/18:1)	Triglyceride	Tracylglycerol(54:2)	TG(18:1n7/18:0/18:1n7)	TAG(18:1n7/18:0/18:1n7)		chebi:17855		hmdb	HMDB10445;	;pmid	20671299;	;formula	C57H106O6
chebi:124217				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		InChI=1S/C27H36N4O4/c1-18-14-31(19(2)17-32)26(33)13-22-12-23(29-27(34)21-4-5-21)6-7-24(22)35-25(18)16-30(3)15-20-8-10-28-11-9-20/h6-12,18-19,21,25,32H,4-5,13-17H2,1-3H3,(H,29,34)/t18-,19-,25+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	480.600	TULYPDHKYFINOR-RRQZXNHTSA-N	C27H36N4O4				lincs	LSM-35659;	;formula	C27H36N4O4
chebi:40154		chebi:46390	chebi:73164		5-fluorouridine		InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1	5-FLUOROURIDINE	5-Fluoro-uridine	262.19180	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O	C9H11FN2O6	FHIDNBAQOFJWCA-UAKXSSHOSA-N	5-Fluorouracil 1beta-D-ribofuranoside		chebi:27242		pmid	21744792	12039627;	;beilstein	33662;	;pdbechem	5UD;	;kegg	C16633;	;gmelin	466575;	;formula	C9H11FN2O6	262.19180;	;drugbank	DB01629;	;cas	316-46-1;	;patent	EP927045	US6372725	US2005208122	US5734042	EP1600153;	;reaxys	33662;	;metacyc	CPD0-2367
chebi:95836				(8R,9S)-9-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C23H35N5O4/c1-17-11-28(18(2)15-29)23(31)8-5-9-27-13-20(24-25-27)16-32-22(17)14-26(3)12-19-6-4-7-21(30)10-19/h4,6-7,10,13,17-18,22,29-30H,5,8-9,11-12,14-16H2,1-3H3/t17-,18+,22-/m1/s1	C23H35N5O4	445.556	HYDPWGICXZADLJ-KGVIQGDOSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC(=CC=C3)O)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-7215;	;formula	C23H35N5O4
chebi:91669				(12R)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone		1202.614	C62H111N11O12	PMATZTZNYRCHOR-RMSTWAJXSA-N	InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/t40-,41?,42-,43?,44?,45?,46?,47?,49?,50?,51?,52-/m1/s1	CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N[C@@H](C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)[C@@H]([C@H](C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C		chebi:15841		lincs	LSM-1507;	;formula	C62H111N11O12
chebi:61781				tripalmitoyl-S-glyceryl-cysteinyl-seryl-serine		C60H113N3O11S	XVQKZSLOGHBCET-INVHGPFASA-N	CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O	1084.61800	S-[2,3-bis(palmitoyloxy)propyl]-N-palmitoyl-L-cysteinyl-L-seryl-L-serine	P3CSS	N-Palmitoyl-5,6-dipalmitoyl-S-glycerylcysteinyl-seryl-serine	tripalmitoyl-S-glyceryl-Cys-Ser-Ser	S-[2,3-bis(hexadecanoyloxy)propyl]-N-hexadecanoyl-L-cysteinyl-L-seryl-L-serine	N-palmitoyl-S-[2,3-bis(palmitoyloxy)propyl]-cysteinyl-seryl-serine	InChI=1S/C60H113N3O11S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-55(66)61-54(59(70)62-52(46-64)58(69)63-53(47-65)60(71)72)50-75-49-51(74-57(68)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)48-73-56(67)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h51-54,64-65H,4-50H2,1-3H3,(H,61,66)(H,62,70)(H,63,69)(H,71,72)/t51?,52-,53-,54-/m0/s1		chebi:60192		cas	98633-82-0;	;reaxys	15383379;	;formula	C60H113N3O11S;	;pmid	2470437
chebi:62436				(+)-abscisic acid D-glucopyranosyl ester		(+)-S-ABA-GE	ABA-GE	CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\\C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7-/t14-,16-,17+,18-,19?,21-/m1/s1	(+)-abscisic acid D-glucopyranosyl ester	426.45750	C21H30O9	HLVPIMVSSMJFPS-VONZRBOSSA-N	(+)-(S)-ABA-GE		chebi:33308	chebi:35436		pmid	12114582;	;formula	C21H30O9
chebi:107441				N-[2-(4-methoxyphenyl)-5-benzotriazolyl]butanamide		CCCC(=O)NC1=CC2=NN(N=C2C=C1)C3=CC=C(C=C3)OC	C17H18N4O2	InChI=1S/C17H18N4O2/c1-3-4-17(22)18-12-5-10-15-16(11-12)20-21(19-15)13-6-8-14(23-2)9-7-13/h5-11H,3-4H2,1-2H3,(H,18,22)	NSJWOTURAYVXJE-UHFFFAOYSA-N	310.351				lincs	LSM-18796;	;formula	C17H18N4O2
chebi:125968				4-[[[(2S,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid		483.601	AULWKOGNKWVKDZ-MPCDZSKCSA-N	C27H37N3O5	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@H](C)CO	InChI=1S/C27H37N3O5/c1-18-14-30(19(2)17-31)26(32)13-22-12-23(28(3)4)10-11-24(22)35-25(18)16-29(5)15-20-6-8-21(9-7-20)27(33)34/h6-12,18-19,25,31H,13-17H2,1-5H3,(H,33,34)/t18-,19-,25-/m1/s1		chebi:22723		lincs	LSM-37535;	;formula	C27H37N3O5
chebi:18664				(R)-glycidol		(+)-glycidol	(R)-(+)-glycidol	C3H6O2	(2R)-oxiran-2-ylmethanol	(R)-glycidol	CTKINSOISVBQLD-GSVOUGTGSA-N	(R)-(+)-2,3-epoxy-1-propanol	[H][C@@]1(CO)CO1	InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2/t3-/m1/s1	74.07854	(R)-3-hydroxy-1,2-epoxypropane	(R)-oxiranemethanol		chebi:30966		beilstein	79782	4290626;	;cas	57044-25-4;	;formula	C3H6O2;	;um-bbd_compid	c0082
chebi:16122		chebi:11722	chebi:19927	chebi:1426		3-(4-hydroxy-3,5-diiodophenyl)lactic acid		2-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid	3-(3,5-Diiodo-4-hydroxyphenyl)lactate	C9H8I2O4	ZPJHINFPRQWKIH-UHFFFAOYSA-N	InChI=1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)	433.96636	3-(3,5-diiodo-4-hydroxyphenyl)lactic acid	OC(Cc1cc(I)c(O)c(I)c1)C(O)=O		chebi:49302		kegg	C04367;	;reaxys	3209481;	;formula	C9H8I2O4
chebi:64595				1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine		1,2-diacyl-sn-glycero(3)phospho-N,N-dimethylethanolamine	C9H16NO8PR2	CN(C)CCOP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O	297.199	sn-phosphatidyl-N,N-dimethylethanolamine	(3-sn-phosphatidyl)-N,N-dimethylethanolamine		chebi:52332		formula	C9H16NO8PR2
chebi:66678				(-)-marinopyrrole A		Oc1ccccc1C(=O)c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccccc1O	(4,4',5,5'-tetrachloro-1'H-1,3'-bipyrrole-2,2'-diyl)bis[(2-hydroxyphenyl)methanone]	510.15400	QYPJBTMRYKRTFG-UHFFFAOYSA-N	InChI=1S/C22H12Cl4N2O4/c23-12-9-13(19(31)10-5-1-3-7-14(10)29)28(22(12)26)18-16(24)21(25)27-17(18)20(32)11-6-2-4-8-15(11)30/h1-9,27,29-30H	C22H12Cl4N2O4		chebi:76224		reaxys	11303256;	;formula	C22H12Cl4N2O4;	;pmid	21502631	19673475	18205372	22690153	22311987	21499535
chebi:81655				2-Chloro-5-methyl-cis-dienelactone		C\\C(C(O)=O)=C1OC(=O)C(Cl)=C/1	C7H5ClO4	InChI=1S/C7H5ClO4/c1-3(6(9)10)5-2-4(8)7(11)12-5/h2H,1H3,(H,9,10)/b5-3+	188.56500	KPWMDCDICLSMLX-HWKANZROSA-N		chebi:50523		kegg	C18304;	;formula	C7H5ClO4
chebi:132576				phosphatidylcholine 35:6		C43H74NO8P	PC(35:6)	Phosphatidylcholine(35:6)	PC 35:6	GPCho(35:6)	311.226	[C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]		chebi:57643		formula	C43H74NO8P
chebi:79806				3beta,19-Dihydroxyandrost-5-en-17-one 3-acetate		JDEYENFMPLMNPT-JPRZGNOKSA-N	C21H30O4	CC(=O)O[C@H]1CC[C@]2(CO)[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC=C2C1	3beta-Acetoxy-19-hydroxyandrost-5-en-17-one	InChI=1S/C21H30O4/c1-13(23)25-15-7-10-21(12-22)14(11-15)3-4-16-17-5-6-19(24)20(17,2)9-8-18(16)21/h3,15-18,22H,4-12H2,1-2H3/t15-,16-,17-,18-,20-,21+/m0/s1	346.46050				kegg	C15304;	;formula	C21H30O4
chebi:118384				N-[(3,4-dichlorophenyl)methyl]-2-[(2R,3R,6S)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		CC1=C(C(=NO1)C)NC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	InChI=1S/C21H24Cl2N4O5/c1-11-20(12(2)32-27-11)26-21(30)25-17-6-4-14(31-18(17)10-28)8-19(29)24-9-13-3-5-15(22)16(23)7-13/h3-7,14,17-18,28H,8-10H2,1-2H3,(H,24,29)(H2,25,26,30)/t14-,17-,18+/m1/s1	483.346	HMAQNEDPCLDOSX-OLMNPRSZSA-N	C21H24Cl2N4O5		chebi:23697		lincs	LSM-29833;	;formula	C21H24Cl2N4O5
chebi:80582				trans-Homoaconitate		C7H8O6	OC(=O)CC\\C(=C/C(O)=O)C(O)=O	(E)-1,2,4-But-1-enetricarboxylic acid	InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/b4-3+	BJYPZFUWWJSAKC-ONEGZZNKSA-N	188.13480				kegg	C16579;	;formula	C7H8O6
chebi:129789				1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		InChI=1S/C31H42N4O6/c1-20-15-35(21(2)18-36)30(37)25-13-23(32-31(38)33-24-10-12-27-28(14-24)40-19-39-27)9-11-26(25)41-29(20)17-34(3)16-22-7-5-4-6-8-22/h9-14,20-22,29,36H,4-8,15-19H2,1-3H3,(H2,32,33,38)/t20-,21+,29+/m1/s1	WUYLIDMJOKHVPK-CGQTXMLISA-N	C31H42N4O6	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CN(C)CC5CCCCC5)[C@@H](C)CO	566.690				lincs	LSM-41340;	;formula	C31H42N4O6
chebi:74208				N-(2-hydroxyhexacosanoyl)-4-hydroxy-15-methylhexadecasphinganine		MVXCEMJNGQPPBA-DGJMNPOFSA-N	N-(2-hydroxyhexacosanoyl)-4-hydroxy-15-methylhexadecahydrosphingosine	CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	698.15460	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]hexacosanamide	InChI=1S/C43H87NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-41(47)43(49)44-39(37-45)42(48)40(46)35-32-29-26-24-23-25-28-31-34-38(2)3/h38-42,45-48H,4-37H2,1-3H3,(H,44,49)/t39-,40+,41?,42-/m0/s1	C43H87NO5		chebi:71234		formula	C43H87NO5
chebi:1373				3,4-dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carbonyl-CoA		C32H43N8O20P3S	3,4-Dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carbonyl-CoA				kegg	C11448;	;formula	C32H43N8O20P3S
chebi:110268				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		455.504	C24H29N3O6	RNEATWJSKJKSLU-RAKJYXHLSA-N	CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)OC	InChI=1S/C24H29N3O6/c1-27(2)22(29)12-17-11-19-18-10-15(6-9-20(18)33-23(19)21(13-28)32-17)26-24(30)25-14-4-7-16(31-3)8-5-14/h4-10,17,19,21,23,28H,11-13H2,1-3H3,(H2,25,26,30)/t17-,19-,21-,23+/m0/s1				lincs	LSM-21717;	;formula	C24H29N3O6
chebi:6070				Isovelleral		C15H20O2	232.319	PJAAESPGJOSQGZ-DZGBDDFRSA-N	C[C@]12C[C@@]1(C=O)C(C=O)=C[C@@H]1CC(C)(C)C[C@H]21	Isovelleral	InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1		chebi:17478		cas	37841-91-1;	;kegg	C09692;	;knapsack	C00003155;	;formula	C15H20O2
chebi:83012				(2R)-2,6-dimethylheptyl sulfate		C9H19O4S	CC(C)CCC[C@@H](C)COS([O-])(=O)=O	InChI=1S/C9H20O4S/c1-8(2)5-4-6-9(3)7-13-14(10,11)12/h8-9H,4-7H2,1-3H3,(H,10,11,12)/p-1/t9-/m1/s1	(2R)-2,6-dimethylheptyl sulfate	223.31000	LICTUMJMBMBMQH-SECBINFHSA-M		chebi:83107		pmid	16462083;	;formula	C9H19O4S;	;reaxys	8691836
chebi:59180				(S)-bambuterol		367.44000	(S)-5-(2-(tert-butylamino)-1-hydroxyethyl)-m-phenylene bis(dimethylcarbamate)	(S)-terbutaline bis(dimethylcarbamate)	(S)-terbutaline bisdimethylcarbamate	5-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate)	InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3/t15-/m1/s1	CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@H](O)CNC(C)(C)C	ANZXOIAKUNOVQU-OAHLLOKOSA-N	C18H29N3O5		chebi:553827		drugbank	DB01408;	;reaxys	21082716;	;formula	C18H29N3O5;	;pmid	18582854
chebi:106682				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C20H31N3O4	InChI=1S/C20H31N3O4/c1-6-19(24)22-15-7-8-17-16(9-15)20(25)23(4)11-18(26-5)13(2)10-21-14(3)12-27-17/h7-9,13-14,18,21H,6,10-12H2,1-5H3,(H,22,24)/t13-,14+,18-/m1/s1	377.479	NSJHBAKZFARZIY-QWQRMKEZSA-N	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@H]([C@@H](CN(C2=O)C)OC)C)C		chebi:24995		lincs	LSM-18040;	;formula	C20H31N3O4
chebi:72764				12,13-dihydroxyfumitremorgin C		[H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](O)c3c([nH]c4cc(OC)ccc34)[C@H](C=C(C)C)N1C2=O	12alpha,13alpha-dihydroxyfumitremorgin C	InChI=1S/C22H25N3O5/c1-11(2)9-16-18-17(13-7-6-12(30-3)10-14(13)23-18)19(26)22(29)21(28)24-8-4-5-15(24)20(27)25(16)22/h6-7,9-10,15-16,19,23,26,29H,4-5,8H2,1-3H3/t15-,16-,19-,22+/m0/s1	C22H25N3O5	411.45100	(5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione	CPHRCQUGNAGVIB-FWJAZRMLSA-N		chebi:35618		cas	111427-99-7;	;hmdb	HMDB38581;	;reaxys	4727408;	;formula	C22H25N3O5;	;pmid	22344914	19226505	19763315
chebi:84154				sennosides		senna glycosides		chebi:76224	chebi:22798		wikipedia	Senna_glycoside;	;patent	US3517269	GB804232;	;pmid	16915828	22384059	3368516	3163424	3285363	8717178	1438037	8234447	3368519;	;formula	
chebi:101074				1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C27H39N5O4/c1-18(2)29-27(34)30-21-10-11-23-24(13-21)36-17-20(4)32(15-22-9-7-8-12-28-22)14-19(3)25(35-6)16-31(5)26(23)33/h7-13,18-20,25H,14-17H2,1-6H3,(H2,29,30,34)/t19-,20+,25-/m1/s1	C27H39N5O4	497.631	YDXYYDXTJISMJT-OHUGHZGNSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3		chebi:24995		lincs	LSM-12446;	;formula	C27H39N5O4
chebi:123094				2-[(1R,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C24H30N4O5	InChI=1S/C24H30N4O5/c1-28(2)13-23(31)27-16-3-4-20-18(9-16)19-10-17(32-21(14-29)24(19)33-20)11-22(30)26-12-15-5-7-25-8-6-15/h3-9,17,19,21,24,29H,10-14H2,1-2H3,(H,26,30)(H,27,31)/t17-,19+,21+,24-/m0/s1	AXSMPGQCOGKKGU-FCMRVMJTSA-N	454.520	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=NC=C4		chebi:22475		lincs	LSM-34537;	;formula	C24H30N4O5
chebi:102014				N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C23H35N3O4	IMTXHMNNEPVREU-ZOCZFRKYSA-N	417.543	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C23H35N3O4/c1-15-12-25(3)16(2)14-30-20-10-9-18(24-22(27)17-7-6-8-17)11-19(20)23(28)26(4)13-21(15)29-5/h9-11,15-17,21H,6-8,12-14H2,1-5H3,(H,24,27)/t15-,16-,21+/m1/s1		chebi:24995		lincs	LSM-13375;	;formula	C23H35N3O4
chebi:117969				2-[(2R,5R,6R)-6-(hydroxymethyl)-5-(1-oxopropylamino)-2-oxanyl]acetic acid methyl ester		InChI=1S/C12H21NO5/c1-3-11(15)13-9-5-4-8(6-12(16)17-2)18-10(9)7-14/h8-10,14H,3-7H2,1-2H3,(H,13,15)/t8-,9-,10+/m1/s1	CCC(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CC(=O)OC	259.299	C12H21NO5	RKZMUCFCOIAGGT-BBBLOLIVSA-N				lincs	LSM-29418;	;formula	C12H21NO5
chebi:117121				2-[3-[[6-[anilino(oxo)methyl]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid		C31H27N3O6S	CCOC1=CC=C(C=C1)C2C(=C(N=C3N2C(=O)C(=CC4=CC(=CC=C4)OCC(=O)O)S3)C)C(=O)NC5=CC=CC=C5	PGJHPHPFFIQELK-UHFFFAOYSA-N	569.630	InChI=1S/C31H27N3O6S/c1-3-39-23-14-12-21(13-15-23)28-27(29(37)33-22-9-5-4-6-10-22)19(2)32-31-34(28)30(38)25(41-31)17-20-8-7-11-24(16-20)40-18-26(35)36/h4-17,28H,3,18H2,1-2H3,(H,33,37)(H,35,36)		chebi:25384		lincs	LSM-28569;	;formula	C31H27N3O6S
chebi:108711				4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		C32H37F3N4O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO	614.656	QFRXUVVOSLWYNG-CZBREUMFSA-N	InChI=1S/C32H37F3N4O5/c1-20-17-39(21(2)19-40)30(42)16-23-15-24(36-29(41)13-14-32(33,34)35)11-12-27(23)44-28(20)18-38(3)31(43)37-26-10-6-8-22-7-4-5-9-25(22)26/h4-12,15,20-21,28,40H,13-14,16-19H2,1-3H3,(H,36,41)(H,37,43)/t20-,21-,28-/m0/s1				lincs	LSM-20110;	;formula	C32H37F3N4O5
chebi:94437				(2R,4R,5R)-2-(5,6-dichloro-1-benzimidazolyl)-5-(hydroxymethyl)oxolane-3,4-diol		C1=C2C(=CC(=C1Cl)Cl)N(C=N2)[C@H]3C([C@H]([C@H](O3)CO)O)O	XHSQDZXAVJRBMX-AYLPWXGPSA-N	C12H12Cl2N2O4	InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10+,11?,12-/m1/s1	319.141				lincs	LSM-5138;	;formula	C12H12Cl2N2O4
chebi:46961		chebi:31999	chebi:26123		phytosphingosine		Phytosphingosine	(2S,3S,4R)-2-aminooctadecane-1,3,4-triol	AERBNCYCJBRYDG-KSZLIROESA-N	4-D-Hydroxysphinganine	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO	C18H39NO3	4-R-hydroxyoctadecasphinganine	InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1	317.50720		chebi:22478		beilstein	1725301;	;cas	554-62-1;	;kegg	C12144;	;formula	317.50720	C18H39NO3;	;lipid_maps_instance	LMSP01030001
chebi:18276		chebi:5785	chebi:13350	chebi:25363		dihydrogen		E949	H2	Hydrogen	E 949	dihydrogen	[H][H]	E-949	InChI=1S/H2/h1H	UFHFLCQGNIYNRP-UHFFFAOYSA-N	2.01588	molecular hydrogen				pmid	24171421	19908827	16517646	20568549	15303745	19905000	18706888;	;wikipedia	Hydrogen;	;kegg	C00282;	;hmdb	HMDB01362;	;gmelin	3;	;formula	H2;	;cas	1333-74-0;	;reaxys	3587189;	;molbase	748;	;metacyc	HYDROGEN-MOLECULE
chebi:117217				2-chloro-5-[[2-(3-chloro-1,3-dinitroprop-2-enylidene)-3-[(6-chloro-3-pyridinyl)methyl]-1-imidazolidinyl]methyl]pyridine		ILVKQWNIKHIELN-UHFFFAOYSA-N	485.709	InChI=1S/C18H15Cl3N6O4/c19-15-3-1-12(8-22-15)10-24-5-6-25(11-13-2-4-16(20)23-9-13)18(24)14(26(28)29)7-17(21)27(30)31/h1-4,7-9H,5-6,10-11H2	C18H15Cl3N6O4	C1CN(C(=C(C=C([N+](=O)[O-])Cl)[N+](=O)[O-])N1CC2=CN=C(C=C2)Cl)CC3=CN=C(C=C3)Cl				lincs	LSM-28666;	;formula	C18H15Cl3N6O4
chebi:96071				LSM-7450		InChI=1S/C30H34N4O4/c1-21-18-34(22(2)20-35)30(37)26-14-25(12-11-23-8-5-4-6-9-23)17-32-29(26)38-27(21)19-33(3)28(36)15-24-10-7-13-31-16-24/h4-14,16-17,21-22,27,35H,15,18-20H2,1-3H3/t21-,22-,27-/m0/s1	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)CC3=CN=CC=C3)C=CC4=CC=CC=C4)[C@@H](C)CO	514.616	C30H34N4O4	FQANFRRZYSNNGV-BERHBOFZSA-N				lincs	LSM-7450;	;formula	C30H34N4O4
chebi:107747				N'-[2-(4-methylphenoxy)-1-oxoethyl]-2-benzofurancarbohydrazide		324.331	C18H16N2O4	CC1=CC=C(C=C1)OCC(=O)NNC(=O)C2=CC3=CC=CC=C3O2	YAPZOCIMBBNQDC-UHFFFAOYSA-N	InChI=1S/C18H16N2O4/c1-12-6-8-14(9-7-12)23-11-17(21)19-20-18(22)16-10-13-4-2-3-5-15(13)24-16/h2-10H,11H2,1H3,(H,19,21)(H,20,22)				lincs	LSM-19124;	;formula	C18H16N2O4
chebi:123021				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		InChI=1S/C32H34N2O5/c35-19-29-31-27(26-15-24(13-14-28(26)39-31)34-32(37)23-7-4-8-23)16-25(38-29)17-30(36)33-18-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-3,5-6,9-15,23,25,27,29,31,35H,4,7-8,16-19H2,(H,33,36)(H,34,37)/t25-,27+,29+,31-/m0/s1	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6	526.624	DTKVBNZNKFXGOR-YQXDBROVSA-N	C32H34N2O5				lincs	LSM-34464;	;formula	C32H34N2O5
chebi:83431				[5-(ammoniomethyl)-3-furyl]methyl phosphate(1-)		[5-(azaniumylmethyl)-3-furyl]methyl phosphate	[NH3+]Cc1cc(COP([O-])([O-])=O)co1	UAFNGMRXHNAKEN-UHFFFAOYSA-M	InChI=1S/C6H10NO5P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1,3H,2,4,7H2,(H2,8,9,10)/p-1	C6H9NO5P	3-(hydroxymethyl)-5-furanammoniomethyl phosphate(1-)	5-(aminomethyl)-3-furanmethanol phosphate	206.11370	[5-(aminomethyl)-3-furyl]methyl phosphate				metacyc	CPD-7644;	;formula	C6H9NO5P
chebi:85742				triacylglycerol 54:4		TG(54:4)	[*]C(=O)OCC(COC([*])=O)OC([*])=O	TAG(54:4)	883.4162	C57H102O6		chebi:17855		formula	C57H102O6
chebi:110698				1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C	440.536	InChI=1S/C24H32N4O4/c1-16-13-25-17(2)15-32-21-12-19(27-24(30)26-18-8-6-5-7-9-18)10-11-20(21)23(29)28(3)14-22(16)31-4/h5-12,16-17,22,25H,13-15H2,1-4H3,(H2,26,27,30)/t16-,17-,22+/m1/s1	QIMBDCVCKXPNLA-YVHKJVDXSA-N	C24H32N4O4		chebi:24995		lincs	LSM-22143;	;formula	C24H32N4O4
chebi:115167				N-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C	IQGWQEXQBGDRAI-QEEYODRMSA-N	InChI=1S/C21H33N3O6S/c1-7-31(27,28)22-17-8-9-19-18(10-17)21(26)23(5)12-20(29-6)14(2)11-24(16(4)25)15(3)13-30-19/h8-10,14-15,20,22H,7,11-13H2,1-6H3/t14-,15+,20-/m1/s1	C21H33N3O6S	455.570		chebi:24995		lincs	LSM-26627;	;formula	C21H33N3O6S
chebi:82246				Naphthalic anhydride		O=C1OC(=O)c2cccc3cccc1c23	1,8-Naphthalic anhydride	GRSMWKLPSNHDHA-UHFFFAOYSA-N	C12H6O3	InChI=1S/C12H6O3/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11/h1-6H	198.17420				cas	81-84-5;	;kegg	C19125;	;formula	C12H6O3
chebi:16032		chebi:20235	chebi:2714	chebi:13832		androsterone		cis-androsterone	290.44030	5alpha-androsterone	5alpha-androstane-3alpha-ol-17-one	Androsterone	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1	(3alpha,5alpha)-3-hydroxyandrostan-17-one	QGXBDMJGAMFCBF-HLUDHZFRSA-N	C19H30O2	Androtine	3alpha-hydroxyetioallocholan-17-one	Androkinine	3-epihydroxyetioallocholan-17-one	[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2	3alpha-Hydroxy-5alpha-androstan-17-one	3alpha-hydroxy-5alpha-androstan-17-one		chebi:36835	chebi:19168		wikipedia	Androsterone;	;cas	53-41-8;	;kegg	C00523;	;hmdb	HMDB00031;	;gmelin	700649;	;formula	C19H30O2;	;lipid_maps_instance	LMST02020001;	;beilstein	2217626;	;pmid	19493957	24705905	10438974;	;reaxys	2217626
chebi:104057				1-[4-[4-(3-chlorophenyl)-1-piperazinyl]butyl]-3-(diphenylmethylene)pyrrolidine-2,5-dione		InChI=1S/C31H32ClN3O2/c32-26-14-9-15-27(22-26)34-20-18-33(19-21-34)16-7-8-17-35-29(36)23-28(31(35)37)30(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-6,9-15,22H,7-8,16-21,23H2	C1CN(CCN1CCCCN2C(=O)CC(=C(C3=CC=CC=C3)C4=CC=CC=C4)C2=O)C5=CC(=CC=C5)Cl	ROGAOFMHAQAPFV-UHFFFAOYSA-N	514.059	C31H32ClN3O2				lincs	LSM-15415;	;formula	C31H32ClN3O2
chebi:93264				ethyl 3-[4-(5-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-1H-pyridin-3-yl]propanoate		C17H19NO4	CCOC(=O)CCC1=CNC=CC1=C2C=CC=C(C2=O)OC	InChI=1S/C17H19NO4/c1-3-22-16(19)8-7-12-11-18-10-9-13(12)14-5-4-6-15(21-2)17(14)20/h4-6,9-11,18H,3,7-8H2,1-2H3	JAQNROPDXQUVOT-UHFFFAOYSA-N	301.338				lincs	LSM-3609;	;formula	C17H19NO4
chebi:68923				bruceolline L		(2R)-2-hydroxy-1-(1H-indol-3-yl)-3-methylbutan-1-one	WSNIHKDHYATUSE-GFCCVEGCSA-N	217.26370	CC(C)[C@@H](O)C(=O)c1c[nH]c2ccccc12	C13H15NO2	InChI=1S/C13H15NO2/c1-8(2)12(15)13(16)10-7-14-11-6-4-3-5-9(10)11/h3-8,12,14-15H,1-2H3/t12-/m1/s1		chebi:76224	chebi:35681		pmid	22070654;	;formula	C13H15NO2;	;reaxys	22123606
chebi:61378				2'-(5-triphosphoribosyl)-3'-dephospho-CoA(6-)		2'-(5''-triphospho-alpha-D-ribosyl)-3'-dephospho-CoA	C26H40N7O26P5S	InChI=1S/C26H46N7O26P5S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-65)9-53-63(47,48)58-61(43,44)52-8-13-17(36)19(24(54-13)33-11-32-15-21(27)30-10-31-22(15)33)56-25-18(37)16(35)12(55-25)7-51-62(45,46)59-64(49,50)57-60(40,41)42/h10-13,16-20,24-25,35-38,65H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,27,30,31)(H2,40,41,42)/p-6/t12-,13-,16-,17-,18-,19-,20+,24-,25-/m1/s1	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS	2'-(5-triphosphonato-alpha-D-ribofuranosyl)adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] diphosphate}	2'-(5''-triphosphoribosyl)-3'-dephospho-CoA hexaanion	1053.56100	2-5-triphosphoribosyl-3-dephospho-CoA(6-)	NFWZJXFBUKDGOX-HWCXJHOSSA-H				pmid	11052675;	;formula	C26H40N7O26P5S
chebi:121535				1-(2-nitrophenyl)-N-(4-phenyl-1-piperazinyl)methanimine		C17H18N4O2	InChI=1S/C17H18N4O2/c22-21(23)17-9-5-4-6-15(17)14-18-20-12-10-19(11-13-20)16-7-2-1-3-8-16/h1-9,14H,10-13H2	RYVNKLPZPBQMJK-UHFFFAOYSA-N	310.351	C1CN(CCN1C2=CC=CC=C2)N=CC3=CC=CC=C3[N+](=O)[O-]				lincs	LSM-32978;	;formula	C17H18N4O2
chebi:62250		chebi:65038		UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronate(3-)		FQYJGWJSECSVLP-AZKAKUJRSA-K	InChI=1S/C17H23N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-9,11-14,16,23,25-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8-,9-,11+,12-,13+,14-,16-/m1/s1	UDP-GlcNAc(3keto)A(3-)	UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronate	UDP-3-keto-alpha-D-GlcNAcA (3-)	C17H20N3O18P2	616.29750	CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)C1=O)C([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	UDP-alpha-GlcNAc(3keto)A(3-)		chebi:63551		formula	C17H20N3O18P2
chebi:64562				D-thioproline		Acide D thiazolidine carboxylique-4	(4S)-4-thiazolidinecarboxylic acid	InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m1/s1	DZLNHFMRPBPULJ-GSVOUGTGSA-N	(4S)-1,3-thiazolidine-4-carboxylic acid	(S)-(+)-4-thiazolidinecarboxylic acid	133.16900	C4H7NO2S	D-Thiazolidine-4-carboxylic acid	OC(=O)[C@H]1CSCN1	(S)-4-Thiazolidinecarboxylic acid		chebi:16733	chebi:64564		cas	45521-09-3;	;drugbank	DB02846;	;reaxys	5476836;	;formula	C4H7NO2S
chebi:92424				1-[1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-2,3-dihydropyridin-6-one		C17H19NO5	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O	317.337	InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3	VABYUUZNAVQNPG-UHFFFAOYSA-N				lincs	LSM-2527;	;formula	C17H19NO5
chebi:84731				rhodotorulic acid		CC(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(C)=O)NC1=O	344.36360	InChI=1S/C14H24N4O6/c1-9(19)17(23)7-3-5-11-13(21)16-12(14(22)15-11)6-4-8-18(24)10(2)20/h11-12,23-24H,3-8H2,1-2H3,(H,15,22)(H,16,21)/t11-,12-/m0/s1	N,N'-{[(2S,5S)-3,6-dioxopiperazine-2,5-diyl]dipropane-3,1-diyl}bis(N-hydroxyacetamide)	C14H24N4O6	PUWVNTVQJFSBDH-RYUDHWBXSA-N		chebi:24650	chebi:65061		cas	18928-00-2;	;pmid	30750	23490182	22687412;	;formula	C14H24N4O6;	;reaxys	965705
chebi:117551				2-[(1S,3R,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C25H28FN3O5	HFXZOAOZNJYYEY-SDZNXMPUSA-N	InChI=1S/C25H28FN3O5/c26-19-3-1-2-4-20(19)29-25(32)28-15-7-8-21-17(9-15)18-10-16(33-22(13-30)24(18)34-21)11-23(31)27-12-14-5-6-14/h1-4,7-9,14,16,18,22,24,30H,5-6,10-13H2,(H,27,31)(H2,28,29,32)/t16-,18-,22+,24+/m1/s1	469.506	C1CC1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F				lincs	LSM-29000;	;formula	C25H28FN3O5
chebi:31149				9-Hydroxy-3,5,7,11,13,15,17,19-nonaoxo-henicosanoyl-[acp]		C21H25O10SR	9-Hydroxy-3,5,7,11,13,15,17,19-nonaoxo-henicosanoyl-[acp]	CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*]				kegg	C12364;	;formula	C21H25O10SR
chebi:37105				2-aminopteridin-4(1H)-one		163.13700	Nc1nc(=O)c2nccnc2[nH]1	2-aminopteridin-4(1H)-one	2-amino-1H-pteridin-4-one	C6H5N5O	HNXQXTQTPAJEJL-UHFFFAOYSA-N	InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)	2-amino-4(1H)-pteridinone		chebi:26374		beilstein	976851;	;cas	2236-60-4;	;formula	C6H5N5O
chebi:112100				N-[(4S,7S,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		495.572	XITJMNWLTPOVPR-HKARXFIJSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4	C26H33N5O5	InChI=1S/C26H33N5O5/c1-16-13-31(25(33)18-5-6-18)17(2)15-36-22-8-7-19(29-24(32)21-12-27-9-10-28-21)11-20(22)26(34)30(3)14-23(16)35-4/h7-12,16-18,23H,5-6,13-15H2,1-4H3,(H,29,32)/t16-,17-,23+/m0/s1		chebi:24995		lincs	LSM-23513;	;formula	C26H33N5O5
chebi:89483				SM(d18:0/18:0)		(2-{[(2S,3R)-3-hydroxy-2-octadecanamidooctadecyl phosphonato]oxy}ethyl)trimethylazanium	C18 Sphingomyelin	N-(Octadecanoyl)-sphinganine-1-phosphocholine	CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(CCCCCCCCCCCCCCCCC)=O)O	Sphingomyelin	Sphingomyelin (d18:0/18:0)	InChI=1S/C41H85N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h39-40,44H,6-38H2,1-5H3,(H-,42,45,46,47)/t39-,40+/m0/s1	C41H85N2O6P	JCELSEVNSMXGKA-IOLBBIBUSA-N	733.099		chebi:64583		wikipedia	Sphingomyelin;	;hmdb	HMDB12087;	;pmid	20671299;	;formula	C41H85N2O6P
chebi:28451		chebi:21577	chebi:7167		N-acetyl-beta-D-galactosaminide		N-acetyl-beta-D-galactosaminides	N-Acetyl-beta-D-galactosaminide	C8H14NO6R	220.200		chebi:28761		kegg	C01224;	;formula	C8H14NO6R
chebi:117811				4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	610.828	C35H54N4O5	YHPMBPSGDQLXHP-UUZIFAJNSA-N	InChI=1S/C35H54N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h7-9,14-15,17-18,21,26-28,33,40H,10-13,16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27+,28-,33+/m0/s1		chebi:24995		lincs	LSM-29260;	;formula	C35H54N4O5
chebi:120154				2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	417.499	C22H31N3O5	InChI=1S/C22H31N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-8,16,18-20,26H,9-15H2,1H3,(H,23,27)(H,24,28)/t16-,18+,19-,20+/m0/s1	NQVHKOMHSOOYQX-OJAHFUOMSA-N		chebi:22475		lincs	LSM-31597;	;formula	C22H31N3O5
chebi:95780				LSM-7159		PTEFBLKOTMQJFG-IXFSTUDKSA-N	InChI=1S/C24H31FN2O6S2/c1-5-6-19-7-12-24-22(13-19)33-23(17(2)14-27(18(3)16-28)35(24,31)32)15-26(4)34(29,30)21-10-8-20(25)9-11-21/h5-13,17-18,23,28H,14-16H2,1-4H3/t17-,18+,23-/m0/s1	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)S(=O)(=O)C3=CC=C(C=C3)F)C)[C@H](C)CO	C24H31FN2O6S2	526.644		chebi:35358		lincs	LSM-7159;	;formula	C24H31FN2O6S2
chebi:103984				4-[4-(4-methyl-2-quinolinyl)phenyl]morpholine		CC1=CC(=NC2=CC=CC=C12)C3=CC=C(C=C3)N4CCOCC4	XGSZPPXEIDZEMS-UHFFFAOYSA-N	InChI=1S/C20H20N2O/c1-15-14-20(21-19-5-3-2-4-18(15)19)16-6-8-17(9-7-16)22-10-12-23-13-11-22/h2-9,14H,10-13H2,1H3	304.386	C20H20N2O				lincs	LSM-15339;	;formula	C20H20N2O
chebi:61042		chebi:61823		1-O-palmitoyl-2-O-(9-oxononanoyl)-sn-glycero-3-phosphocholine		[H]C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	1-hexadecanoyl-2-(9-oxononanoyl)-sn-glycero-3-phosphocholine	649.83630	1-palmitoyl-2-(9'-oxononanoyl)glycerophosphocholine	(7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(9-oxononanoyl)oxy]-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide	1-O-palmitoyl-2-O-(9'-oxononanoyl)-sn-glycero-3-phosphocholine	PONPC	C33H64NO9P	1-hexadecanoyl-2-(9-oxononanoyl)glycerophosphocholine	PPTNNIINSOQWCE-WJOKGBTCSA-N	PoxnoPC	InChI=1S/C33H64NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(36)40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-16-17-20-23-27-35/h27,31H,5-26,28-30H2,1-4H3/t31-/m1/s1	1-hexadecanoyl-2-(9'-oxononanoyl)glycerophosphocholine	1-O-palmitoyl-2-O-(9-oxononanoyl)-sn-glycero-3-PC	1-palmitoyl-2-(9'-oxononanoyl)-sn-glycero-3-phosphocholine		chebi:17478	chebi:16110		pmid	12118999	16341241	11744722;	;formula	C33H64NO9P;	;reaxys	8746399
chebi:48931				(2S,3R)-3-carboxy-2,3-dihydroxypropanoate		InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2+	FEWJPZIEWOKRBE-XIXRPRMCSA-M	(2S,3R)-3-carboxy-2,3-dihydroxypropanoate	C4H5O6	O[C@H]([C@H](O)C([O-])=O)C(O)=O	149.07890		chebi:35400		gmelin	326916;	;formula	C4H5O6
chebi:76095				(2R,3S)-trans-coutaric acid		(2R,3S)-2-hydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid	InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/b6-3+/t10-,11+/m1/s1	296.22960	trans-coutaric acid	O[C@H]([C@H](OC(=O)\\C=C\\c1ccc(O)cc1)C(O)=O)C(O)=O	INYJZRKTYXTZHP-MFFLNWJUSA-N	C13H12O8		chebi:77439		reaxys	11155681;	;formula	C13H12O8
chebi:61994				sulfoacetyl-CoA(5-)		LFBBBBRKKCUFRH-GRFIIANRSA-I	sulfoacetyl-CoA pentaanion	sulfoacetyl-coenzyme-A	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CS([O-])(=O)=O	sulfoacetyl-CoA(5-)	884.59400	sulfoacetyl-CoA	C23H33N7O20P3S2	3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(sulfonatoacetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} diphosphate)	sulfoacetyl-coenzyme-A pentaanion	InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/p-5/t12-,16-,17-,18+,22-/m1/s1				pmid	20693281;	;formula	C23H33N7O20P3S2
chebi:28611		chebi:438	chebi:18795		(S)-norreticuline		315.36368	(S)-Norreticuline	InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/t14-/m0/s1	FVEMXQCEJGGXJB-AWEZNQCLSA-N	(1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol	COc1ccc(C[C@@H]2NCCc3cc(OC)c(O)cc23)cc1O	(-)-norreticuline	C18H21NO4		chebi:46816		beilstein	1550530;	;kegg	C06520;	;formula	C18H21NO4
chebi:39036				N-tris(hydroxymethyl)methyl-2-ammonioethanesulfonate		2-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio}ethanesulfonate	TES buffer	JOCBASBOOFNAJA-UHFFFAOYSA-N	C6H15NO6S	229.25244	InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)	[H][N+]([H])(CCS([O-])(=O)=O)C(CO)(CO)CO				beilstein	3958939;	;formula	C6H15NO6S
chebi:28793		chebi:22793	chebi:10394		beta-D-glucan		C12H22O11(C6H10O5)n	beta-D-glucans	beta-D-Glucan	beta-Glucan		chebi:37163		cas	9041-22-9;	;kegg	C00551;	;formula	C12H22O11(C6H10O5)n
chebi:118805				N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]ethyl]-1,3-benzodioxole-5-carboxamide		COC1=CC=CC=C1NC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)C3=CC4=C(C=C3)OCO4	C24H29N3O7	InChI=1S/C24H29N3O7/c1-31-19-5-3-2-4-17(19)26-24(30)27-18-8-7-16(34-22(18)13-28)10-11-25-23(29)15-6-9-20-21(12-15)33-14-32-20/h2-6,9,12,16,18,22,28H,7-8,10-11,13-14H2,1H3,(H,25,29)(H2,26,27,30)/t16-,18+,22+/m1/s1	RAMPQQLLROWEJQ-NRJQMVOHSA-N	471.504				lincs	LSM-30254;	;formula	C24H29N3O7
chebi:94030				2-methyl-5-[(2-methyl-4-quinolinyl)thio]-1,3,4-thiadiazole		CC1=NC2=CC=CC=C2C(=C1)SC3=NN=C(S3)C	C13H11N3S2	273.379	InChI=1S/C13H11N3S2/c1-8-7-12(18-13-16-15-9(2)17-13)10-5-3-4-6-11(10)14-8/h3-7H,1-2H3	FMVZKGYXMKDRSK-UHFFFAOYSA-N		chebi:35683		lincs	LSM-4625;	;formula	C13H11N3S2
chebi:5633				Hecogenin		InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@]11CC[C@@H](C)CO1	C27H42O4	Hecogenin	430.621	QOLRLLFJMZLYQJ-LOBDNJQFSA-N				cas	467-55-0;	;kegg	C08902;	;knapsack	C00003580;	;formula	C27H42O4
chebi:67237				(22R)-22-hydroxycholesterol		[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)C	InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25+,26-,27+/m0/s1	(22R)-22-Hydroxycholesterol	(22R)-cholest-5-ene-3beta,22-diol	RZPAXNJLEKLXNO-GFKLAVDKSA-N	(3beta,22R)-cholest-5-ene-3,22-diol	cholest-5-en-3beta,22R-diol	22R-hydroxycholesterol	C27H46O2	402.65290	22beta-Hydroxycholesterol				pdbechem	HC9;	;kegg	C05502;	;hmdb	HMDB04035;	;formula	C27H46O2;	;lipid_maps_instance	LMST01010086;	;cas	17954-98-2;	;pmid	1238395;	;reaxys	3218484
chebi:73787				prunin 6''-O-gallate		(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside	O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H]1O	5,7,4'-trihydroxyflavanone 7-O-glucoside-6"-O-gallate	InChI=1S/C28H26O14/c29-13-3-1-11(2-4-13)19-9-16(31)22-15(30)7-14(8-20(22)41-19)40-28-26(37)25(36)24(35)21(42-28)10-39-27(38)12-5-17(32)23(34)18(33)6-12/h1-8,19,21,24-26,28-30,32-37H,9-10H2/t19-,21+,24+,25-,26+,28+/m0/s1	UNTKZTADYPALEE-RKLFNRSMSA-N	C28H26O14	586.49760		chebi:37576	chebi:38749	chebi:72730	chebi:22798		reaxys	1338509;	;formula	C28H26O14;	;lipid_maps_instance	LMPK12140244
chebi:52140				clemizole		clemizole	1-(p-Chlorobenzyl)-2-pyrrolidylmethylenebenzimidazole	C19H20ClN3	CJXAEXPPLWQRFR-UHFFFAOYSA-N	1-(4-chlorobenzyl)-2-(pyrrolidin-1-ylmethyl)-1H-benzimidazole	Depocural	Lergopenin	Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1	InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2	clemizolum	325.83500	clemizol				wikipedia	Clemizole;	;beilstein	323050;	;lincs	LSM-5225;	;formula	C19H20ClN3;	;cas	442-52-4;	;pmid	10759334	23143674;	;reaxys	323050
chebi:21392				bis(molybdopterin guanine dinucleotide)(L-serinato)molybdenum		L-serinyl molybdopterin guanine dinucleotide	L-serinyl molybdenum bis(molybdopterin guanine dinucleotide)	bis[8-amino-1a,2,4a,5,6,7,10-heptahydro-2-(trihydrogen diphosphate 5'-ester with guanosine)methyl-6-oxo-3,4-dimercapto-pteridino[6,7-5,6]pyranoato-S3,S4]-serinyl-O3-molybdenum oxide		chebi:37146		resid	AA0319
chebi:97337				LSM-8716		InChI=1S/C27H32N2O5S2/c1-19-14-29(20(2)16-30)27(31)25-11-7-6-10-24(25)23-9-5-4-8-21(23)17-34-26(19)15-28(3)36(32,33)22-12-13-35-18-22/h4-13,18-20,26,30H,14-17H2,1-3H3/t19-,20+,26+/m0/s1	ROXJHZXKWGUYER-OUDXUNEISA-N	C27H32N2O5S2	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CSC=C4)[C@H](C)CO	528.687				lincs	LSM-8716;	;formula	C27H32N2O5S2
chebi:98822				LSM-10201		WVFRUYXRTWIHMU-TXHDDHBJSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@@H](C)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	C35H42N4O4	InChI=1S/C35H42N4O4/c1-23-19-39(24(2)21-40)34(41)33-32(29-17-11-12-18-30(29)38(33)5)28-16-10-9-15-27(28)22-43-31(23)20-37(4)35(42)36-25(3)26-13-7-6-8-14-26/h6-18,23-25,31,40H,19-22H2,1-5H3,(H,36,42)/t23-,24+,25-,31+/m0/s1	582.734		chebi:46867		lincs	LSM-10201;	;formula	C35H42N4O4
chebi:32100				Rilmazafone hydrochloride		5-[(2-aminoacetyl)aminomethyl]-1-[4-chloro-2-(2-chlorobenzoyl)-phenyl]-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide dihydrate hydrochloride	Rilmazafone hydrochloride	C21H20Cl2N6O3.HCl.2H2O	Rhythmy (TN)				cas	85815-37-8;	;kegg	D01564;	;formula	C21H20Cl2N6O3.HCl.2H2O
chebi:90964				8,12-diethyl-3-vinylbacteriochlorophyllide d(1-)		C34H33MgN4O3	8,12-diethyl-3-vinyl-bacteriochlorophyllide d	{3-[(3S,4S)-9-ethenyl-14,18-diethyl-4,8,13-trimethyl-20-oxophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(3-)}magnesate(1-)	InChI=1S/C34H36N4O3.Mg/c1-7-19-16(4)24-13-26-18(6)22(10-11-31(40)41)33(37-26)23-12-30(39)32-21(9-3)29(38-34(23)32)15-28-20(8-2)17(5)25(36-28)14-27(19)35-24;/h7,13-15,18,22H,1,8-12H2,2-6H3,(H3,35,36,37,38,39,40,41);/q;+2/p-3/t18-,22-;/m0./s1	MTAJKCVEQFETKU-COBSGTNCSA-K	569.957	C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC)C(=C2C)C=C		chebi:35757		pmid	17586634;	;formula	C34H33MgN4O3;	;metacyc	CPD-18842
chebi:73653				Ser-Ser		192.16990	L-seryl-L-serine	XZKQVQKUZMAADP-IMJSIDKUSA-N	InChI=1S/C6H12N2O5/c7-3(1-9)5(11)8-4(2-10)6(12)13/h3-4,9-10H,1-2,7H2,(H,8,11)(H,12,13)/t3-,4-/m0/s1	C6H12N2O5	L-Ser-L-Ser	serylserine	H-Ser-Ser-OH	H-L-Ser-L-Ser-OH	N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O	S-S	SS		chebi:46761		cas	6620-95-7;	;hmdb	HMDB29048;	;reaxys	1727377;	;formula	C6H12N2O5
chebi:33511				ribonic acid				chebi:33753		
chebi:50169		chebi:32924	chebi:34347		3alpha-hydroxy-5alpha-pregnan-20-one		(3alpha,5alpha)-3-hydroxypregnan-20-one	318.49346	3alpha-OH DHP	C21H34O2	3alpha-hydroxy-5alpha-pregnan-20-one	InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1	allopregnan-3alpha-ol-20-one	AURFZBICLPNKBZ-SYBPFIFISA-N	[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2		chebi:50170		cas	516-54-1;	;beilstein	3211363;	;lincs	LSM-19998;	;formula	318.49346	C21H34O2
chebi:16568		chebi:12072	chebi:1990	chebi:20504	chebi:12648		5,10-methylenetetrahydromethanopterin		1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}-1-deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}-alpha-D-ribofuranosyl)-D-ribitol	788.69360	GBMIGEWJAPFSQI-CAFBYHECSA-N	N5,N10-Methylenetetrahydromethanopterin	5,10-Methylenetetrahydromethanopterin	C31H45N6O16P	InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1	[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3N1CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1				um-bbd_compid	c0350;	;kegg	C04377;	;formula	C31H45N6O16P
chebi:125780				1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		561.673	KYHZFTDIMWCHFE-GTNJKRJXSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO	InChI=1S/C31H39N5O5/c1-19(2)32-30(39)33-23-13-14-27-25(15-23)29(38)36(21(4)18-37)16-20(3)28(41-27)17-35(5)31(40)34-26-12-8-10-22-9-6-7-11-24(22)26/h6-15,19-21,28,37H,16-18H2,1-5H3,(H,34,40)(H2,32,33,39)/t20-,21+,28-/m0/s1	C31H39N5O5				lincs	LSM-37349;	;formula	C31H39N5O5
chebi:16189		chebi:15135	chebi:9335	chebi:45687		sulfate		Sulfate anion(2-)	sulphate	tetraoxosulfate(2-)	sulphate ion	SO4(2-)	Sulfate dianion	96.06360	tetraoxidosulfate(2-)	[SO4](2-)	tetraoxosulfate(VI)	sulfate	QAOWNCQODCNURD-UHFFFAOYSA-L	SULFATE ION	[O-]S([O-])(=O)=O	O4S	Sulfate	InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2	Sulfate(2-)	Sulfuric acid ion(2-)				wikipedia	Sulfate;	;cas	14808-79-8;	;pdbechem	SO4;	;kegg	C00059	D05963;	;hmdb	HMDB01448;	;formula	O4S;	;gmelin	2120;	;beilstein	3648446;	;metacyc	SULFATE;	;pmid	12668033	18398178	16656509	17709180	17420092	18846414	16534979	17439666	15984785	17120760	16345535	16742508	14597181	11581495	15093386	11798107	16348007	16742518	19544990	12166931	19244483	16347366	18815700	11200094	16186560	19628332	16483812	11452993	19812358	19047345;	;reaxys	3648446
chebi:65514				brasilinolide A		InChI=1S/C57H98O24/c1-9-10-16-46(67)78-44-25-49(76-34(8)52(44)72)75-33(7)29(3)50(70)30(4)51(71)31(5)53-32(6)54-55(80-54)41(62)15-12-14-39(77-48(69)26-45(65)66)22-38(61)23-40-24-42(63)56(73)57(74,81-40)27-43(64)28(2)18-19-36(59)21-37(60)20-35(58)13-11-17-47(68)79-53/h11,17,28-44,49-56,58-64,70-74H,9-10,12-16,18-27H2,1-8H3,(H,65,66)/b17-11+/t28-,29+,30-,31+,32-,33+,34+,35+,36+,37+,38+,39-,40-,41+,42+,43-,44+,49-,50+,51+,52-,53-,54+,55+,56-,57+/m1/s1	1167.37360	3-{[(1R,3R,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-{(2S,3S,4R,5R,6R,7S)-7-[(2,6-dideoxy-3-O-pentanoyl-alpha-L-lyxo-hexopyranosyl)oxy]-3,5-dihydroxy-4,6-dimethyloctan-2-yl}-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0(10,12)]tetratriacont-17-en-5-yl]oxy}-3-oxopropanoic acid	[H][C@]12C[C@@H](O)C[C@@H](CCC[C@H](O)[C@]3([H])O[C@@]3([H])[C@H](C)[C@]([H])(OC(=O)\\C=C\\C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O)C[C@](O)(O1)[C@H](O)[C@@H](O)C2)[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)O[C@H]1C[C@H](OC(=O)CCCC)[C@H](O)[C@H](C)O1)OC(=O)CC(O)=O	MVSIZSYJQDRVAV-XMTLADTRSA-N	C57H98O24		chebi:32955	chebi:25105	chebi:38083		cas	179041-27-1;	;pmid	9510911	14987008;	;formula	C57H98O24;	;reaxys	8184998
chebi:96767				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		CUSMSBFNEHNGNQ-AWVRMFGXSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H](C)CO	C29H39N5O4	521.652	InChI=1S/C29H39N5O4/c1-22-17-33(23(2)20-35)29(36)10-7-15-34-25(16-30-31-34)21-37-28(22)19-32(3)18-24-11-13-27(14-12-24)38-26-8-5-4-6-9-26/h4-6,8-9,11-14,16,22-23,28,35H,7,10,15,17-21H2,1-3H3/t22-,23+,28-/m1/s1		chebi:35618		lincs	LSM-8146;	;formula	C29H39N5O4
chebi:50168				3-hydroxypregnan-20-one		[H][C@@]12CCC3CC(O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@]([H])(CC[C@@]21[H])C(C)=O	318.49346	C21H34O2	3-hydroxypregnan-20-one	InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14?,15?,16-,17+,18-,19-,20-,21+/m0/s1	AURFZBICLPNKBZ-SRJHXTLLSA-N		chebi:36885		beilstein	10478053;	;formula	C21H34O2
chebi:27759		chebi:26169	chebi:8291		poly[(1->4)-alpha-L-guluronate]		Poly(alpha-L-1,4-guluronate)	(C12H16O13)n	poly(alpha-L-1,4-guluronate)		chebi:24463		kegg	C03893;	;formula	(C12H16O13)n
chebi:69552				7-demethoxylegonol acetate		IYUKVCGRCMQIPB-UHFFFAOYSA-N	C20H18O5	CC(=O)OCCCc1ccc2oc(cc2c1)-c1ccc2OCOc2c1	InChI=1S/C20H18O5/c1-13(21)22-8-2-3-14-4-6-17-16(9-14)11-19(25-17)15-5-7-18-20(10-15)24-12-23-18/h4-7,9-11H,2-3,8,12H2,1H3	338.35390	5-(3-acetoxypropyl)-2-(3,4-methylenedioxyphenyl)benzofuran	3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl acetate		chebi:47622		pmid	21939219;	;formula	C20H18O5;	;reaxys	10370893
chebi:103987				3-phenylpropanoic acid 2-(dimethylamino)ethyl ester		CN(C)CCOC(=O)CCC1=CC=CC=C1	221.296	C13H19NO2	LXELBKKGSDJSKX-UHFFFAOYSA-N	InChI=1S/C13H19NO2/c1-14(2)10-11-16-13(15)9-8-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3		chebi:35748		lincs	LSM-15342;	;formula	C13H19NO2
chebi:71456				3-hydroxydocosanoyl-CoA(4-)		3-hydroxydocosanoyl-coenzyme A(4-)	3-hydroxydocosanoyl-CoA	1102.07000	C43H74N7O18P3S	VNJQSRVXTRJVAZ-NGZXMKLGSA-J	CCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t31?,32-,36-,37-,38+,42-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxydocosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}		chebi:84948	chebi:65102		formula	C43H74N7O18P3S
chebi:86986				diacylglycerol 38:7		DG(38:7)	diacylglycerol (38:7)		chebi:30879	chebi:18035		
chebi:101875				N-[(2R,4aR,12aS)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-thiophenecarboxamide		InChI=1S/C29H31N3O6S/c1-32-23-10-9-21(15-27(33)30-16-18-5-3-6-20(13-18)36-2)38-25(23)17-37-24-11-8-19(14-22(24)29(32)35)31-28(34)26-7-4-12-39-26/h3-8,11-14,21,23,25H,9-10,15-17H2,1-2H3,(H,30,33)(H,31,34)/t21-,23-,25-/m1/s1	DZYZVJKKUJSUJU-GZGNHOFSSA-N	549.640	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CS4)CC(=O)NCC5=CC(=CC=C5)OC	C29H31N3O6S				lincs	LSM-13236;	;formula	C29H31N3O6S
chebi:104886				LSM-16248		DIMYFVJBNJDTGT-UHFFFAOYSA-N	InChI=1S/C17H19N3OS/c1-2-3-8-19-16(21)15-9-12-11-6-4-5-7-13(11)18-14(12)10-20(15)17(19)22/h4-7,15,18H,2-3,8-10H2,1H3	CCCCN1C(=O)C2CC3=C(CN2C1=S)NC4=CC=CC=C34	313.419	C17H19N3OS				lincs	LSM-16248;	;formula	C17H19N3OS
chebi:122066				1,3-bis(2-phenylethyl)thiourea		284.421	InChI=1S/C17H20N2S/c20-17(18-13-11-15-7-3-1-4-8-15)19-14-12-16-9-5-2-6-10-16/h1-10H,11-14H2,(H2,18,19,20)	HVCLISLMGLZZDM-UHFFFAOYSA-N	C1=CC=C(C=C1)CCNC(=S)NCCC2=CC=CC=C2	C17H20N2S				lincs	LSM-33509;	;formula	C17H20N2S
chebi:59088				alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-alpha-GlcNAc(PP-Dol)		(GlcNAc)2(Man)7(PP-Dol)1	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc(PP-Dol)	(C5H8)nC78H134N2O52P2		chebi:15926		kegg	G10596;	;formula	(C5H8)nC78H134N2O52P2
chebi:113595				1-[[(2S,3R)-8-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		601.116	C29H33ClN4O6S	JEFIXRBRGXHONI-SEXOINJZSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO	InChI=1S/C29H33ClN4O6S/c1-19-16-34(20(2)18-35)28(36)25-15-23(32-41(38,39)24-12-9-21(30)10-13-24)11-14-26(25)40-27(19)17-33(3)29(37)31-22-7-5-4-6-8-22/h4-15,19-20,27,32,35H,16-18H2,1-3H3,(H,31,37)/t19-,20-,27-/m1/s1		chebi:35358		lincs	LSM-25027;	;formula	C29H33ClN4O6S
chebi:59876				N-acyl-D-alpha-amino acid anion		C3H2NO3R2	N-acyl-D-alpha-amino acid(1-)	a N-acyl-D-amino acid	[O-]C(=O)[C@@H]([*])NC([*])=O	100.05290		chebi:29067		formula	C3H2NO3R2
chebi:60245		chebi:24847		inositol phosphoceramide		ceramide phosphoinositols	C10H18NO11PR2	inositol phosphorylceramide	O[C@H]([*])[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O	inositolphosphoceramide		chebi:35786		pmid	9804825;	;formula	C10H18NO11PR2
chebi:116801				N-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-3-(2-methylphenoxy)propanamide		InChI=1S/C21H23N3O3/c1-15-9-7-8-12-18(15)27-14-13-19(25)22-20-16(2)23(3)24(21(20)26)17-10-5-4-6-11-17/h4-12H,13-14H2,1-3H3,(H,22,25)	HUXLEDBLUZPPEI-UHFFFAOYSA-N	CC1=CC=CC=C1OCCC(=O)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C	365.426	C21H23N3O3				lincs	LSM-28253;	;formula	C21H23N3O3
chebi:87045				4alpha-hydroxymethyl-4beta-methyl-5alpha-8-cholesten-3beta-ol		4alpha-hydroxymethyl-4beta-methyl-5alpha-cholest-8-en-3beta-ol	430.70610	(3beta,4alpha,5alpha)-4-(hydroxymethyl)-4-methylcholest-8-en-3-ol	UVSRXDFMOZKKGE-WKYRUEGDSA-N	C29H50O2	InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h19-20,22-23,25-26,30-31H,7-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1CC3	4alpha-(hydroxymethyl)-4-methyl-5alpha-cholest-8-en-3beta-ol		chebi:35348		hmdb	HMDB12171;	;metacyc	CPD-8611;	;formula	C29H50O2;	;lipid_maps_instance	LMST01010233
chebi:89980				PC(P-16:0/18:4(6Z,9Z,12Z,15Z))		(2-{[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(16:0/18:4n3)	DFANIYFZNIJQEP-FAVOOIQCSA-N	1-(1-Enyl-palmitoyl)-2-stearidonoyl-sn-glycero-3-phosphocholine	GPCho(16:0/18:4)	Phosphatidylcholine(34:4)	PC(34:3)	PC(16:0/18:4)	Lecithin	C([C@@](CO/C=C\\CCCCCCCCCCCCCC)(OC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(16:0/18:4n3)	C42H76NO7P	PC(16:0/18:4w3)	PC aa C34:3	Phosphatidylcholine(16:0/18:4)	Phosphatidylcholine(16:0/18:4w3)	738.031	PC(16:0/18:4n3)	InChI=1S/C42H76NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,34,37,41H,6-7,9,11-13,15,17-19,21,23-24,26,28-33,35-36,38-40H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,37-34-/t41-/m1/s1	GPCho(16:0/18:4w3)	GPCho(34:4)		chebi:36313		hmdb	HMDB11214;	;metacyc	CPD-8683;	;formula	C42H76NO7P;	;pmid	24023812
chebi:104997				3-methyl-1-[2-(2H-tetrazol-5-yl)ethyl]-4,6-bis(trifluoromethyl)pyrazolo[3,4-b]pyridine		CC1=NN(C2=C1C(=CC(=N2)C(F)(F)F)C(F)(F)F)CCC3=NNN=N3	InChI=1S/C12H9F6N7/c1-5-9-6(11(13,14)15)4-7(12(16,17)18)19-10(9)25(22-5)3-2-8-20-23-24-21-8/h4H,2-3H2,1H3,(H,20,21,23,24)	FGMOQCGINZQATI-UHFFFAOYSA-N	C12H9F6N7	365.238				lincs	LSM-16360;	;formula	C12H9F6N7
chebi:57418				(2-aminoethyl)phosphonic acid zwitterion		QQVDJLLNRSOCEL-UHFFFAOYSA-N	[NH3+]CCP(O)([O-])=O	125.06360	hydrogen (2-azaniumylethyl)phosphonate	C2H8NO3P	(2-aminoethyl)phosphonate	InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)				formula	C2H8NO3P
chebi:95175				LSM-6455		InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24?,25+,26?,31-,32+/m1/s1	CC(C)C[C@H]1C(=O)N2CCCC2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O	YDOTUXAWKBPQJW-ISVRSENOSA-N	C32H41N5O5	575.700				lincs	LSM-6455;	;formula	C32H41N5O5
chebi:92861				6-(1-methyl-5-indolyl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine		CYPORQUKMUAFNK-UHFFFAOYSA-N	C22H18N4S	370.472	InChI=1S/C22H18N4S/c1-26-9-8-17-11-15(5-7-21(17)26)16-4-6-20-19(12-16)22(25-14-24-20)23-13-18-3-2-10-27-18/h2-12,14H,13H2,1H3,(H,23,24,25)	CN1C=CC2=C1C=CC(=C2)C3=CC4=C(C=C3)N=CN=C4NCC5=CC=CS5				lincs	LSM-3090;	;formula	C22H18N4S
chebi:94776				1,5-dimethyl-2-phenyl-4-(propan-2-ylamino)-3-pyrazolone		InChI=1S/C14H19N3O/c1-10(2)15-13-11(3)16(4)17(14(13)18)12-8-6-5-7-9-12/h5-10,15H,1-4H3	C14H19N3O	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(C)C	245.321	XOZLRRYPUKAKMU-UHFFFAOYSA-N				lincs	LSM-5911;	;formula	C14H19N3O
chebi:1230				sophorose		Sophorose	InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12-/m1/s1	C12H22O11	2-O-beta-D-Glucopyranosyl-beta-D-glucopyranose	beta-D-glucopyranosyl-(1->2)-D-glucose	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=O	342.29650	2-O-beta-D-glucopyranosyl-D-glucose	PZDOWFGHCNHPQD-VNNZMYODSA-N				wikipedia	Sophorose;	;kegg	C08250;	;formula	C12H22O11;	;cas	534-46-3;	;reaxys	93814;	;pmid	24655731;	;knapsack	C00001149;	;metacyc	CPD-13242
chebi:129087				(6R,7S,8S)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C27H23FN4O3	470.496	C1[C@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5	InChI=1S/C27H23FN4O3/c28-21-9-11-22(12-10-21)30-27(35)31-15-23-26(24(17-33)32(23)25(34)16-31)20-7-5-18(6-8-20)3-4-19-2-1-13-29-14-19/h1-2,5-14,23-24,26,33H,15-17H2,(H,30,35)/t23-,24+,26-/m0/s1	RFRREKCMRAAOSC-GSLIJJQTSA-N				lincs	LSM-40639;	;formula	C27H23FN4O3
chebi:78667				sodium chlorite		90.44200	Textone	sodium chlorite	NaClO2	InChI=1S/ClHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1	[Na+].[O-][Cl]=O	ClNaO2	Chlorous acid, sodium salt	UKLNMMHNWFDKNT-UHFFFAOYSA-M	NaO2Cl	Chlorite sodium				wikipedia	Sodium_chlorite;	;kegg	C19523;	;formula	ClNaO2;	;cas	7758-19-2;	;pmid	21905903	22996135	24279902;	;reaxys	11342987
chebi:97953				2-[(2R,4aR,12aS)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		InChI=1S/C30H32FN5O5/c1-36-25-8-7-21(17-28(37)33-15-12-19-10-13-32-14-11-19)41-27(25)18-40-26-9-6-20(16-22(26)29(36)38)34-30(39)35-24-5-3-2-4-23(24)31/h2-6,9-11,13-14,16,21,25,27H,7-8,12,15,17-18H2,1H3,(H,33,37)(H2,34,35,39)/t21-,25-,27-/m1/s1	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4F)CC(=O)NCCC5=CC=NC=C5	KLEFMXRWIUTPPC-FZBZCGEPSA-N	561.605	C30H32FN5O5				lincs	LSM-9332;	;formula	C30H32FN5O5
chebi:125544				3-(2-aminoethyl)benzene-1,2-diol		C1=CC(=C(C(=C1)O)O)CCN	153.179	InChI=1S/C8H11NO2/c9-5-4-6-2-1-3-7(10)8(6)11/h1-3,10-11H,4-5,9H2	C8H11NO2	SYHVBRQKMHIAJQ-UHFFFAOYSA-N		chebi:32877		lincs	LSM-37063;	;formula	C8H11NO2
chebi:124984				[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-trimethylammonium		KOCLPWNIIAMDIN-UHFFFAOYSA-O	InChI=1S/C11H17NO3/c1-12(2,3)7-11(15)8-4-5-9(13)10(14)6-8/h4-6,11,15H,7H2,1-3H3,(H-,13,14)/p+1	212.266	C[N+](C)(C)CC(C1=CC(=C(C=C1)O)O)O	C11H18NO3				lincs	LSM-36444;	;formula	C11H18NO3
chebi:121318				N-[4-(diethylsulfamoyl)phenyl]-4-(4-morpholinylmethyl)benzamide		CCN(CC)S(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCOCC3	InChI=1S/C22H29N3O4S/c1-3-25(4-2)30(27,28)21-11-9-20(10-12-21)23-22(26)19-7-5-18(6-8-19)17-24-13-15-29-16-14-24/h5-12H,3-4,13-17H2,1-2H3,(H,23,26)	SSXHSBALTRXSJL-UHFFFAOYSA-N	431.550	C22H29N3O4S		chebi:22702		lincs	LSM-32761;	;formula	C22H29N3O4S
chebi:122249				N-[(2R,3S,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide		CSAZNKSAKUIKBW-NEWSRXKRSA-N	C1C[C@@H]([C@@H](O[C@H]1CCNS(=O)(=O)C2=CC=CC=C2)CO)NC(=O)C3=CN=CC=C3	419.496	InChI=1S/C20H25N3O5S/c24-14-19-18(23-20(25)15-5-4-11-21-13-15)9-8-16(28-19)10-12-22-29(26,27)17-6-2-1-3-7-17/h1-7,11,13,16,18-19,22,24H,8-10,12,14H2,(H,23,25)/t16-,18+,19+/m1/s1	C20H25N3O5S				lincs	LSM-33692;	;formula	C20H25N3O5S
chebi:93428				N-[[4-[oxo-[4-(phenylmethyl)-1-piperazinyl]methyl]phenyl]methyl]benzenesulfonamide		C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)CNS(=O)(=O)C4=CC=CC=C4	C25H27N3O3S	449.567	InChI=1S/C25H27N3O3S/c29-25(28-17-15-27(16-18-28)20-22-7-3-1-4-8-22)23-13-11-21(12-14-23)19-26-32(30,31)24-9-5-2-6-10-24/h1-14,26H,15-20H2	UFMJAGNPIYFMFZ-UHFFFAOYSA-N		chebi:35358		lincs	LSM-3827;	;formula	C25H27N3O3S
chebi:87256				monoacylglycerol 18:1		MG(18:1)	monoacylglycerol (18:1)	C21H40O4	[*]OCC(CO[*])O[*]	356.5399		chebi:17408		pmid	25502724;	;formula	C21H40O4
chebi:28207		chebi:20952	chebi:4136		D-galactosamine 1-phosphate		259.15106	C6H14NO8P	D-Galactosamine 1-phosphate	2-amino-2-deoxy-1-O-phosphono-D-galactopyranose	Galn-1-P	YMJBYRVFGYXULK-GASJEMHNSA-N	N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(O)=O	InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1				cas	26401-96-7;	;kegg	C03783;	;pmid	2350539	20400541;	;formula	C6H14NO8P;	;reaxys	15596240
chebi:27769		chebi:833	chebi:19224		2',6'-dimethoxy-4'-hydroxyacetophenone		196.19990	AZRTXUQINTVMDW-UHFFFAOYSA-N	C10H12O4	InChI=1S/C10H12O4/c1-6(11)10-8(13-2)4-7(12)5-9(10)14-3/h4-5,12H,1-3H3	COc1cc(O)cc(OC)c1C(C)=O	1-(4-hydroxy-2,6-dimethoxyphenyl)ethan-1-one		chebi:25387	chebi:51681		cas	13246-14-5;	;kegg	C10684;	;knapsack	C00002695;	;reaxys	2265937;	;formula	C10H12O4
chebi:104297				1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	InChI=1S/C24H37F3N4O4/c1-15(2)28-23(33)29-18-7-8-20-19(11-18)22(32)30(5)13-21(34-6)16(3)12-31(17(4)14-35-20)10-9-24(25,26)27/h7-8,11,15-17,21H,9-10,12-14H2,1-6H3,(H2,28,29,33)/t16-,17+,21-/m0/s1	502.571	C24H37F3N4O4	LWXKGGIJWSHZGV-FVJLSDCUSA-N		chebi:24995		lincs	LSM-15662;	;formula	C24H37F3N4O4
chebi:114184				3,7-dimethoxy-2-phenyl-1-benzopyran-4-one		COC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC=CC=C3)OC	282.291	CNDZOPXQZSXGSK-UHFFFAOYSA-N	InChI=1S/C17H14O4/c1-19-12-8-9-13-14(10-12)21-16(17(20-2)15(13)18)11-6-4-3-5-7-11/h3-10H,1-2H3	C17H14O4		chebi:25698		lincs	LSM-25626;	;formula	C17H14O4
chebi:115250				N-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide		AWPMFDCDNKJCST-SRGWNRLKSA-N	485.549	C26H32FN3O5	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-12-21(28-25(32)19-7-6-8-20(27)11-19)9-10-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17+,24-/m0/s1		chebi:24995		lincs	LSM-26707;	;formula	C26H32FN3O5
chebi:129606				[(1S,2aS,8bS)-2-[(2-chlorophenyl)methyl]-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		RURCVUPVTVMLLB-QRVBRYPASA-N	C19H21ClN2O	CN1C[C@@H]2[C@@H]([C@H](N2CC3=CC=CC=C3Cl)CO)C4=CC=CC=C41	328.836	InChI=1S/C19H21ClN2O/c1-21-11-17-19(14-7-3-5-9-16(14)21)18(12-23)22(17)10-13-6-2-4-8-15(13)20/h2-9,17-19,23H,10-12H2,1H3/t17-,18-,19+/m1/s1				lincs	LSM-41157;	;formula	C19H21ClN2O
chebi:85256				3-dehydro-D-gluconate		C6H9O7	WTAHRPBPWHCMHW-PAKKCRSFSA-M	OC[C@@H](O)[C@@H](O)C(=O)[C@@H](O)C([O-])=O	3-ketogluconate	193.13200	D-ribo-hex-3-ulosonate	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/p-1/t2-,3-,5-/m1/s1	3-keto-D-gluconate		chebi:35973	chebi:24966		formula	C6H9O7
chebi:38927				pelitinib		(2E)-N-(4-((3-chloro-4-fluorophenyl)amino)-3-cyano-7-ethoxy-6-quinolinyl)-4-(dimethylamino)-2-butenamide	(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide	Pelitinib	WVUNYSQLFKLYNI-AATRIKPKSA-N	CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\\C=C\\CN(C)C	467.92302	InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+	C24H23ClFN5O2	EKB-569		chebi:18379	chebi:29347		cas	257933-82-7;	;formula	C24H23ClFN5O2
chebi:100124				2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-[[oxo-[(phenylmethyl)amino]methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N,N-dimethylacetamide		CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NCC4=CC=CC=C4)CC(=O)N(C)C	IOGMTQBPALZMTJ-UNWVZKJWSA-N	480.557	C26H32N4O5	InChI=1S/C26H32N4O5/c1-29(2)24(31)14-19-10-11-21-23(35-19)16-34-22-12-9-18(13-20(22)25(32)30(21)3)28-26(33)27-15-17-7-5-4-6-8-17/h4-9,12-13,19,21,23H,10-11,14-16H2,1-3H3,(H2,27,28,33)/t19-,21+,23-/m1/s1		chebi:35618		lincs	LSM-11503;	;formula	C26H32N4O5
chebi:101133				LSM-12502		C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC	YDHXSWOLXDIZHC-UOXSANAJSA-N	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21+,22-,23+/m0/s1	473.563		chebi:24995		lincs	LSM-12502;	;formula	C25H35N3O6
chebi:81508				2,3,4,7,8-Pentachlorodibenzofuran		PCDF 114	2,3,4,7,8-PeCDF	InChI=1S/C12H3Cl5O/c13-6-1-4-5-2-8(15)10(16)11(17)12(5)18-9(4)3-7(6)14/h1-3H	OGBQILNBLMPPDP-UHFFFAOYSA-N	Clc1cc2oc3c(Cl)c(Cl)c(Cl)cc3c2cc1Cl	340.41700	C12H3Cl5O				cas	57117-31-4;	;kegg	C18106;	;formula	C12H3Cl5O
chebi:75036				1-stearoyl-sn-glycero-3-phosphoethanolamine zwitterion		2-azaniumylethyl (2R)-2-hydroxy-3-(octadecanoyloxy)propyl phosphate	1-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion	481.60350	BBYWOYAFBUOUFP-JOCHJYFZSA-N	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+]	1-octadecanoyl-sn-glycero-3-phosphoethanolamine	InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1	1-C18:0-phosphatidylethanolamine zwitterion	2-azaniumylethyl (2R)-2-hydroxy-3-(stearoyloxy)propyl phosphate	C23H48NO7P		chebi:64381	chebi:72387		formula	C23H48NO7P
chebi:40318				N-\{(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl\}thieno[3,2-b]pyridine-2-sulfonamide		453.53946	NVKDOURNRJCKJE-INIZCTEOSA-N	C21H19N5O3S2	THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE	InChI=1S/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)/t16-/m0/s1	N-{(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl}thieno[3,2-b]pyridine-2-sulfonamide	[H]N([H])c1nc([H])c([H])c2c([H])c([H])c(c([H])c12)C([H])([H])N1C(=O)[C@@]([H])(N([H])S(=O)(=O)c2sc3c([H])c([H])c([H])nc3c2[H])C([H])([H])C1([H])[H]		chebi:74223		pdbechem	815;	;formula	C21H19N5O3S2
chebi:117179				N-[[(5-hydroxy-1-naphthalenyl)amino]-sulfanylidenemethyl]-2-furancarboxamide		C16H12N2O3S	312.345	InChI=1S/C16H12N2O3S/c19-13-7-2-4-10-11(13)5-1-6-12(10)17-16(22)18-15(20)14-8-3-9-21-14/h1-9,19H,(H2,17,18,20,22)	LUBYNXKDESUSRO-UHFFFAOYSA-N	C1=CC2=C(C=CC=C2O)C(=C1)NC(=S)NC(=O)C3=CC=CO3				lincs	LSM-28628;	;formula	C16H12N2O3S
chebi:92862				2-[(3,4-dihydroxyphenyl)methylidene]propanedinitrile		VTJXFTPMFYAJJU-UHFFFAOYSA-N	C1=CC(=C(C=C1C=C(C#N)C#N)O)O	InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H	C10H6N2O2	186.167				lincs	LSM-3091;	;formula	C10H6N2O2
chebi:60233				Ac-Asp-N(6)-\{(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl\}-KATIGFEVQEE		C71H99F3N14O25	1605.61980	InChI=1S/C71H99F3N14O25/c1-8-36(4)58(87-69(111)59(38(6)89)88-60(102)37(5)78-61(103)43(81-66(108)49(33-56(100)101)79-39(7)90)19-12-13-30-76-51(92)26-20-41-17-14-18-42(31-41)71(72,73)74)67(109)77-34-52(93)80-48(32-40-15-10-9-11-16-40)65(107)83-46(23-28-54(96)97)64(106)86-57(35(2)3)68(110)84-44(21-25-50(75)91)62(104)82-45(22-27-53(94)95)63(105)85-47(70(112)113)24-29-55(98)99/h9-11,14-18,20,26,31,35-38,43-49,57-59,89H,8,12-13,19,21-25,27-30,32-34H2,1-7H3,(H2,75,91)(H,76,92)(H,77,109)(H,78,103)(H,79,90)(H,80,93)(H,81,108)(H,82,104)(H,83,107)(H,84,110)(H,85,105)(H,86,106)(H,87,111)(H,88,102)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,112,113)/b26-20+/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\\C=C\\c1cccc(c1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	RZEURJLJBGDYIH-OSOMGTRNSA-N	N-acetyl-L-alpha-aspartyl-N(6)-{(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl}-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid	Compound III/13	Ac-Asp-N(6)-{(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	III/13		chebi:15841	chebi:46895		pmid	11509645;	;formula	C71H99F3N14O25
chebi:103029				LSM-14375		QNPXTRYBNJAKIP-BIQRORRISA-N	InChI=1S/C32H42N4O4/c1-21-17-36(22(2)19-37)32(39)30-29(25-13-8-9-14-26(25)35(30)5)24-12-7-6-11-23(24)20-40-28(21)18-34(4)31(38)27-15-10-16-33(27)3/h6-9,11-14,21-22,27-28,37H,10,15-20H2,1-5H3/t21-,22-,27+,28+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H]4CCCN4C)C5=CC=CC=C5N2C)[C@H](C)CO	C32H42N4O4	546.701				lincs	LSM-14375;	;formula	C32H42N4O4
chebi:65842				5-O-methyl embelin		2-hydroxy-5-methoxy-3-undecyl-1,4-benzoquinone	CCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O	2-hydroxy-5-methoxy-3-undecylcyclohexa-2,5-diene-1,4-dione	308.41250	InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-14-17(20)15(19)13-16(22-2)18(14)21/h13,20H,3-12H2,1-2H3	C18H28O4	KHBJLRRAMCJZLZ-UHFFFAOYSA-N		chebi:47985	chebi:67273		kegg	C10373;	;formula	C18H28O4;	;cas	56005-10-8;	;pmid	12963150	11054840	16254827	21989371;	;knapsack	C00002842;	;reaxys	2469036
chebi:59571				alpha-9-Ac-NeuNAc-(2->6)-GalNAc		554.49910	2-acetamido-6-O-(5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-2-deoxy-D-galactopyranose	alpha-9-Ac-NeuNAc-(2->6)-GalpNAc	YXTQOPXTCNTBGM-LNOVCIHQSA-N	5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-D-galactopyranose	9-OAcSA-alpha-(2->6)-GalpNAc	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O	9-OAcSA-alpha-(2->6)-GalNAc	InChI=1S/C21H34N2O15/c1-7(24)22-13-10(27)4-21(20(33)34,38-18(13)15(29)11(28)5-35-9(3)26)36-6-12-16(30)17(31)14(19(32)37-12)23-8(2)25/h10-19,27-32H,4-6H2,1-3H3,(H,22,24)(H,23,25)(H,33,34)/t10-,11+,12+,13+,14+,15+,16-,17+,18+,19?,21+/m0/s1	C21H34N2O15				pmid	15380274;	;formula	C21H34N2O15
chebi:62167				TAMe		tame	methyl N(2)-(p-tosyl)-L-argininate	p-toluenesulfonyl-L-arginine methyl ester	Ts-Arg-OMe	methyl N(2)-(p-toluenenesulfonyl)-L-argininate	C14H22N4O4S	tosyl-arginine methyl ester	p-toluensulfonyl-L-arginine methyl ester	tosyl-L-arginine methyl ester	TAME	InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)/t12-/m0/s1	methyl N(2)-[(p-tolyl)sulphonyl]-L-argininate	N(2)-(p-tolylsulfonyl)-L-arginine methyl ester	COC(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1ccc(C)cc1	N(alpha)-p-tosyl-L-arginine methyl ester	342.41400	FKMJXALNHKIDOD-LBPRGKRZSA-N	methyl N(2)-[(4-methylphenyl)sulfonyl]-L-argininate		chebi:35358	chebi:27621	chebi:25248		pmid	6370244	20951947;	;formula	C14H22N4O4S;	;reaxys	2822643
chebi:31070				2,3,9,10-Tetrahydroxyberberine		Oc1cc2CC[n+]3cc4c(O)c(O)ccc4cc3-c2cc1O	InChI=1S/C17H13NO4/c19-14-2-1-9-5-13-11-7-16(21)15(20)6-10(11)3-4-18(13)8-12(9)17(14)22/h1-2,5-8H,3-4H2,(H3,19,20,21,22)/p+1	C17H14NO4	2,3,9,10-Tetrahydroxyberberine	DAHMYCXNJSCLGA-UHFFFAOYSA-O	296.298				kegg	C12331;	;formula	C17H14NO4
chebi:50789		chebi:40576		(3S)-3-hydroxy-L-asparagine		N[C@@H]([C@H](O)C(N)=O)C(O)=O	VQTLPSCRBFYDNX-LWMBPPNESA-N	InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2-/m0/s1	C4H8N2O4	(2S,3S)-2,4-diamino-3-hydroxy-4-oxobutanoic acid	148.11740	(3S)-3-hydroxy-L-asparagine		chebi:83822		beilstein	3082275;	;drugbank	DB04527;	;formula	C4H8N2O4
chebi:117202				4-(1-ethyl-2-benzimidazolyl)aniline		IRTDEAMFWIIOHK-UHFFFAOYSA-N	CCN1C2=CC=CC=C2N=C1C3=CC=C(C=C3)N	C15H15N3	InChI=1S/C15H15N3/c1-2-18-14-6-4-3-5-13(14)17-15(18)11-7-9-12(16)10-8-11/h3-10H,2,16H2,1H3	237.300				lincs	LSM-28651;	;formula	C15H15N3
chebi:84614				8-(6-aminohexylthio)-cAMP		460.44500	(4aR,6R,7R,7aS)-6-{6-amino-8-[(6-aminohexyl)sulfanyl]-9H-purin-9-yl}-2,7-dihydroxytetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one	8-(6-aminohexylthio)-cyclic AMP	C16H25N6O6PS	FMCUSDISBYGWFX-SDBHATRESA-N	NCCCCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O	8-AHT-cAMP	8-(6-aminohexylthio)adenosine cyclic 3',5'-phosphate	8-(6-aminohexylthio)-3',5'-cyclic AMP	InChI=1S/C16H25N6O6PS/c17-5-3-1-2-4-6-30-16-21-10-13(18)19-8-20-14(10)22(16)15-11(23)12-9(27-15)7-26-29(24,25)28-12/h8-9,11-12,15,23H,1-7,17H2,(H,24,25)(H2,18,19,20)/t9-,11-,12-,15-/m1/s1		chebi:35683	chebi:19834		pmid	24605759;	;formula	C16H25N6O6PS
chebi:122589				1-[(4S,7R,8R)-5-[cyclohexyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		VUNNIGMMXHQHNM-RNHFSVANSA-N	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCCCC3)C	InChI=1S/C28H44N4O5/c1-6-14-29-28(35)30-22-12-13-24-23(15-22)27(34)31(4)17-25(36-5)19(2)16-32(20(3)18-37-24)26(33)21-10-8-7-9-11-21/h12-13,15,19-21,25H,6-11,14,16-18H2,1-5H3,(H2,29,30,35)/t19-,20+,25+/m1/s1	C28H44N4O5	516.674		chebi:24995		lincs	LSM-34032;	;formula	C28H44N4O5
chebi:77257				(2S)-2-methylpentadecanoyl-CoA(4-)		InChI=1S/C37H66N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)36(49)65-20-19-39-27(45)17-18-40-34(48)31(47)37(3,4)22-58-64(55,56)61-63(53,54)57-21-26-30(60-62(50,51)52)29(46)35(59-26)44-24-43-28-32(38)41-23-42-33(28)44/h23-26,29-31,35,46-47H,5-22H2,1-4H3,(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t25-,26+,29+,30+,31-,35+/m0/s1	C37H62N7O17P3S	FWYJQYHZZHUZRP-CQCJWWKRSA-J	(2S)-methylpentadecanoyl-CoA	CCCCCCCCCCCCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	1001.91300	(2S)-2-methylpentadecanoyl-coenzyme A(4-)		chebi:58342		pmid	8654595;	;formula	C37H62N7O17P3S
chebi:34008				(R)-3-hydroxy-3-methyl-2-oxopentanoic acid		146.14120	C6H10O4	InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m1/s1	YJVOWRAWFXRESP-ZCFIWIBFSA-N	CC[C@@](C)(O)C(=O)C(O)=O	(3R)-3-hydroxy-3-methyl-2-oxopentanoic acid	(R)-3-hydroxy-3-methyl-2-oxovaleric acid		chebi:28710		beilstein	4961459;	;kegg	C14463;	;formula	C6H10O4
chebi:120630				1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylthio)ethanone		C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CSC2=NC=NN2	C10H8N4O3S	264.262	InChI=1S/C10H8N4O3S/c15-9(5-18-10-11-6-12-13-10)7-2-1-3-8(4-7)14(16)17/h1-4,6H,5H2,(H,11,12,13)	NEODFQWDNHLXRI-UHFFFAOYSA-N		chebi:76224		lincs	LSM-32072;	;formula	C10H8N4O3S
chebi:112183				4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide		C20H16ClN5O4S2	SKJVFUIUEWSROH-UHFFFAOYSA-N	489.958	InChI=1S/C20H16ClN5O4S2/c1-2-18-24-25-20(31-18)26-32(28,29)15-6-4-14(5-7-15)22-10-12(11-27)19-23-16-9-13(21)3-8-17(16)30-19/h3-11,22H,2H2,1H3,(H,25,26)	CCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)NC=C(C=O)C3=NC4=C(O3)C=CC(=C4)Cl		chebi:35358		lincs	LSM-23595;	;formula	C20H16ClN5O4S2
chebi:79868				Estrone 16-oxime		InChI=1S/C18H21NO3/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19-22)17(18)21/h3,5,8,13-15,20,22H,2,4,6-7,9H2,1H3/b19-16+/t13-,14-,15+,18+/m1/s1	IRFSYLYJKJQLIR-VGSXEYKCSA-N	3-Hydroxyestra-1,3,5(10)-triene-16,17-dione 16-oxime	C18H21NO3	299.36420	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C\\C(=N/O)C2=O				kegg	C15366;	;formula	C18H21NO3
chebi:132134				1-(beta-D-xylopyranosyl)cytosine		UGJBVRSUYCCUKX-PXBUCIJWSA-N	243.217	InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(13)3-17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6+,7-,8-/m1/s1	C9H13N3O5	4-amino-1-beta-D-xylopyranosylpyrimidin-2(1H)-one	O1C[C@H]([C@H](O)[C@H]([C@@H]1N2C=CC(=NC2=O)N)O)O	cytosylxylopyranose	1-(beta-D-xylosyl)cytosine				pmid	23874663;	;reaxys	89170;	;formula	C9H13N3O5;	;metacyc	CPD-17176
chebi:17495		chebi:23209	chebi:13984	chebi:3664		cholesteryl beta-D-glucoside		cholest-5-en-3beta-yl beta-D-glucopyranoside	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C	Cholesterol glucoside	Cholesteryl glucoside	C33H56O6	548.79414	FSMCJUNYLQOAIM-UQBZCTSOSA-N	cholesteryl-beta-D-glucoside	(3beta)-cholest-5-en-3-yl D-glucopyranoside	Cholesteryl-beta-D-glucoside	InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32+,33-/m1/s1		chebi:37424		cas	26671-80-7;	;kegg	C03855;	;formula	C33H56O6
chebi:35998		chebi:35025	chebi:46104	chebi:32901		tridecane		InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3	tridecane	n-tridecane	Tridekan	CCCCCCCCCCCCC	IIYFAKIEWZDVMP-UHFFFAOYSA-N	184.36142	C13H28	TRIDECANE	CH3-[CH2]11-CH3	Tridecane		chebi:83563		wikipedia	Tridecane;	;beilstein	1733089;	;pdbechem	TRD;	;kegg	C13834;	;hmdb	HMDB34284;	;gmelin	1222217;	;formula	184.36142	C13H28;	;lipid_maps_instance	LMFA11000001;	;cas	629-50-5;	;pmid	24010324	23768323;	;reaxys	1733089
chebi:90401				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc		beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine	951.876	Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3GalNAcalpha	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	C36H61N3O26	InChI=1S/C36H61N3O26/c1-9(45)37-17-23(51)29(16(8-44)60-33(17)64-30-19(39-11(3)47)32(56)57-13(5-41)21(30)49)63-36-27(55)31(22(50)14(6-42)59-36)65-34-18(38-10(2)46)24(52)28(15(7-43)61-34)62-35-26(54)25(53)20(48)12(4-40)58-35/h12-36,40-44,48-56H,4-8H2,1-3H3,(H,37,45)(H,38,46)(H,39,47)/t12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+/m1/s1	Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-3GalNAca	AAVBGOWCCULUNQ-HJXWTBPISA-N	[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O[C@@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)CO)O)NC(C)=O)NC(C)=O)O)O)NC(C)=O)O	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-alpha-D-GalNAc				pmid	25568069;	;formula	C36H61N3O26
chebi:48480				thermorubin A		COC(=O)c1cc2cc3cc4cc(CC(O)=O)c(C(=O)\\C=C(/O)c5ccccc5O)c(OC)c4c(OC)c3c(O)c2c(=O)o1	Thermorubin	InChI=1S/C32H24O12/c1-41-29-24(21(35)13-20(34)18-6-4-5-7-19(18)33)17(12-23(36)37)10-15-8-14-9-16-11-22(31(39)43-3)44-32(40)26(16)28(38)25(14)30(42-2)27(15)29/h4-11,13,33-34,38H,12H2,1-3H3,(H,36,37)/b20-13-	C32H24O12	{12-hydroxy-9-[(2Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-(methoxycarbonyl)-1-oxo-1H-naphtho[2,3-g]isochromen-8-yl}acetic acid	10,11-dimethoxy-12-hydroxy-9-(3-hydroxy-3-(2-hydroxyphenyl)-1-oxo-2-propenyl)-3-(methoxycarbonyl)-1-oxo-1H-anthra(2,3-c)pyran-8-acetic acid	600.52576	GGEDVBUCHDZLTH-MOSHPQCFSA-N		chebi:36244	chebi:25248		beilstein	5232902;	;cas	37577-75-6;	;formula	C32H24O12
chebi:62797				beta-D-Xylp-(1->4)-beta-D-Xylp-(1->4)-beta-D-Xylp		beta-D-Xyl-(1->4)-beta-D-Xyl-(1->4)-beta-D-Xyl	C15H26O13	O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	InChI=1S/C15H26O13/c16-4-1-25-14(11(21)7(4)17)28-6-3-26-15(12(22)9(6)19)27-5-2-24-13(23)10(20)8(5)18/h4-23H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14+,15+/m1/s1	beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranose	beta-D-xylosyl-(1->4)-beta-D-xylosyl-(1->4)-beta-D-xylosyl	414.35910	JCSJTDYCNQHPRJ-MMDFAQQLSA-N		chebi:62783		reaxys	1298372;	;formula	C15H26O13
chebi:79996				5,6-24(S),25-Diepoxycholesterol		C27H44O3	C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]44C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C27H44O3/c1-16(6-9-22-24(2,3)29-22)19-7-8-20-18-14-23-27(30-23)15-17(28)10-13-26(27,5)21(18)11-12-25(19,20)4/h16-23,28H,6-15H2,1-5H3/t16-,17+,18+,19-,20+,21+,22+,23+,25-,26-,27+/m1/s1	416.63650	IUSLCYDEWITGFD-AISCQZDLSA-N	(24S,25)-Epoxycholesterol alpha-epoxide				cas	220066-69-3;	;kegg	C15633;	;formula	C27H44O3
chebi:122262				2-[(2S,3S,6S)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide		FRHMAPNXHVZDAK-HHXXYDBFSA-N	C1=CC=C(C=C1)NC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	417.407	C21H21F2N3O4	InChI=1S/C21H21F2N3O4/c22-13-6-8-16(23)18(10-13)26-21(29)25-17-9-7-15(30-19(17)12-27)11-20(28)24-14-4-2-1-3-5-14/h1-10,15,17,19,27H,11-12H2,(H,24,28)(H2,25,26,29)/t15-,17+,19-/m1/s1				lincs	LSM-33705;	;formula	C21H21F2N3O4
chebi:36536				himachalane		[H][C@@]12CCC(C)C[C@]1([H])C(C)(C)CCCC2C	DSIZXZISLDRGBM-HOAMVYINSA-N	InChI=1S/C15H28/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h11-14H,5-10H2,1-4H3/t11?,12?,13-,14-/m0/s1	C15H28	(4aS,9aS)-2,5,9,9-tetramethyldecahydro-1H-benzo[7]annulene	208.38282	himachalane				beilstein	2234965;	;formula	C15H28
chebi:5238				Gabunamine		690.872	CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5cc(OC)c(cc45)[C@H]4C[C@@H]5C([C@@H](Cc6c4[nH]c4ccccc64)NC\\C5=C\\C)C(=O)OC)[C@](C2)([C@H]13)C(=O)OC	Gabunamine	PIUQMWWFBLVDEE-QMSPWGGVSA-N	C42H50N4O5	InChI=1S/C42H50N4O5/c1-6-23-14-22-19-42(41(48)51-5)38-26(12-13-46(21-22)39(23)42)28-16-29(35(49-3)18-33(28)45-38)30-15-27-24(7-2)20-43-34(36(27)40(47)50-4)17-31-25-10-8-9-11-32(25)44-37(30)31/h7-11,16,18,22-23,27,30,34,36,39,43-45H,6,12-15,17,19-21H2,1-5H3/b24-7-/t22-,23-,27?,30+,34+,36?,39-,42+/m0/s1				cas	66086-99-5;	;kegg	C09193;	;knapsack	C00001729;	;formula	C42H50N4O5
chebi:64277				7,8-dihydrobiopterin		2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydropteridin-4(1H)-one	C9H13N5O3	InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)	7,8-dihydrobiopterin	quinonoid dihydro-(6H)-biopterin	FEMXZDUTFRTWPE-UHFFFAOYSA-N	239.23120	CC(O)C(O)C1=Nc2c(NC1)[nH]c(N)nc2=O				kegg	C02953;	;metacyc	CPD0-2050;	;formula	C9H13N5O3
chebi:110539				N-[(4R,7R,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		BLKNSIVDUMMEFS-FHAGJXEFSA-N	InChI=1S/C27H43N3O5/c1-19-14-30(15-21-9-7-6-8-10-21)20(2)17-35-24-12-11-22(28-26(31)18-33-4)13-23(24)27(32)29(3)16-25(19)34-5/h11-13,19-21,25H,6-10,14-18H2,1-5H3,(H,28,31)/t19-,20-,25+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3	C27H43N3O5	489.648		chebi:24995		lincs	LSM-21986;	;formula	C27H43N3O5
chebi:96021				LSM-7400		PTEFBLKOTMQJFG-IEGUWTFLSA-N	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)S(=O)(=O)C3=CC=C(C=C3)F)C)[C@@H](C)CO	C24H31FN2O6S2	526.644	InChI=1S/C24H31FN2O6S2/c1-5-6-19-7-12-24-22(13-19)33-23(17(2)14-27(18(3)16-28)35(24,31)32)15-26(4)34(29,30)21-10-8-20(25)9-11-21/h5-13,17-18,23,28H,14-16H2,1-4H3/t17-,18+,23-/m1/s1		chebi:35358		lincs	LSM-7400;	;formula	C24H31FN2O6S2
chebi:126006				(6R,7R,8R)-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		UHEZHVIWXIFSSE-UNCTUWKVSA-N	InChI=1S/C29H25FN2O4/c1-36-24-14-6-20(7-15-24)3-2-19-4-8-21(9-5-19)28-25-16-31(17-27(34)32(25)26(28)18-33)29(35)22-10-12-23(30)13-11-22/h4-15,25-26,28,33H,16-18H2,1H3/t25-,26-,28+/m0/s1	484.519	COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F	C29H25FN2O4				lincs	LSM-37573;	;formula	C29H25FN2O4
chebi:88030				methoxymycolate type-2 (VIII)		(E)-Delta-(S)-methoxy-(S)-methyl-alpha-mycolate	0.0	(E)-Delta-methoxymycolate	(CH2)l.(CH2)m.(CH2)n.(CH2)p.C13H23O4		chebi:25436		pmid	12055308;	;formula	(CH2)l.(CH2)m.(CH2)n.(CH2)p.C13H23O4
chebi:28571		chebi:1740	chebi:20262		4,4'-dihydroxy-3,5-dimethoxydihydrostilbene		4-[2-(4-hydroxyphenyl)ethyl]-2,6-dimethoxyphenol	4,4'-Dihydroxy-3,5-dimethoxydihydrostilbene	274.31170	4,4'-dihydroxy-3,5-dimethoxybibenzyl	C16H18O4	DLRAWGGINAZULN-UHFFFAOYSA-N	InChI=1S/C16H18O4/c1-19-14-9-12(10-15(20-2)16(14)18)4-3-11-5-7-13(17)8-6-11/h5-10,17-18H,3-4H2,1-2H3	COc1cc(CCc2ccc(O)cc2)cc(OC)c1O				cas	39499-96-2;	;kegg	C10256;	;knapsack	C00002880;	;formula	C16H18O4;	;reaxys	2593120
chebi:85865				sphingomyelin 46:1		C9H19N2O6PR2	SM(46:1)	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	SM 46:1	sphingomyelin(46:1)		chebi:64583		formula	C9H19N2O6PR2
chebi:29526				Avermectin A1b aglycone		InChI=1S/C34H48O8/c1-19(2)29-22(5)13-14-33(42-29)17-26-16-25(41-33)12-11-21(4)28(35)20(3)9-8-10-24-18-39-31-30(38-7)23(6)15-27(32(36)40-26)34(24,31)37/h8-11,13-15,19-20,22,25-31,35,37H,12,16-18H2,1-7H3/b9-8+,21-11+,24-10+/t20-,22-,25+,26-,27-,28-,29+,30+,31+,33+,34+/m0/s1	Avermectin A1b aglycone	CO[C@H]1[C@H]2OC\\C3=C/C=C/[C@H](C)[C@H](O)\\C(C)=C\\C[C@@H]4C[C@@H](C[C@]5(O4)O[C@H](C(C)C)[C@@H](C)C=C5)OC(=O)[C@H](C=C1C)[C@@]23O	584.741	CMVQGLOOVJQBJX-JZSZVTLOSA-N	C34H48O8				kegg	C11964;	;formula	C34H48O8
chebi:28971		chebi:22536	chebi:45042	chebi:40648	chebi:2683		ampicillin		6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid	ampicillin anhydrous	ampicilline	(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	AVKUERGKIZMTKX-NJBDSQKTSA-N	(2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID	D-(-)-ampicillin	ampicillinum	C16H19N3O4S	Ampicillin	AMP	349.40500	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O	ampicilina	Anhydrous ampicillin	6-(D-(2-amino-2-phenylacetamido))-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid	aminobenzylpenicillin	InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1	ampicillin acid	ABPC	D-(-)-6-(alpha-aminophenylacetamido)penicillanic acid	ampicillin	AP		chebi:27933	chebi:17334		wikipedia	Ampicillin;	;lincs	LSM-5761;	;kegg	C06574	D00204;	;formula	C16H19N3O4S;	;cas	69-53-4;	;patent	GB902703	US3157640	US2985648;	;pdbechem	AIC;	;reaxys	4300240;	;beilstein	4300240;	;hmdb	HMDB14559;	;pdb	1H8S;	;drugbank	DB00415;	;pmid	15768449	14455820	18611716	12569987	24666465	19967069	12833570	2083978	23568176	10930630	23861268	9433938	12562703	6176550	25998949	24474427	14139119	16033609	8020088
chebi:119814				N-methyl-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]-N-(3-thiophenylmethyl)propanamide		CN(CC1=CSC=C1)C(=O)CCC2=NN=C(O2)CCCC3=CC=CC=C3	369.482	InChI=1S/C20H23N3O2S/c1-23(14-17-12-13-26-15-17)20(24)11-10-19-22-21-18(25-19)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,12-13,15H,5,8-11,14H2,1H3	CRTYULCQVPKUPC-UHFFFAOYSA-N	C20H23N3O2S				lincs	LSM-31258;	;formula	C20H23N3O2S
chebi:72221				phosphatidylserine O-44:2(1-)		phosphatidylserine(O-44:2)	PS O-44:2	PS(O-44:2)	C50H95NO9P	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	885.2644		chebi:68490		formula	C50H95NO9P
chebi:65796				(2S)-5,7-dimethoxy-8-(2S-hydroxy-3-methyl-3-butenyl)-3',4'-methylenedioxyflavanone		[H][C@]1(CC(=O)c2c(OC)cc(OC)c(C[C@H](O)C(C)=C)c2O1)c1ccc2OCOc2c1	C23H24O7	HEQLSVWMTJXPGS-YJBOKZPZSA-N	(2S)-2-(1,3-benzodioxol-5-yl)-8-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]-5,7-dimethoxy-2,3-dihydro-4H-chromen-4-one	412.43250	InChI=1S/C23H24O7/c1-12(2)15(24)8-14-19(26-3)10-21(27-4)22-16(25)9-18(30-23(14)22)13-5-6-17-20(7-13)29-11-28-17/h5-7,10,15,18,24H,1,8-9,11H2,2-4H3/t15-,18-/m0/s1		chebi:38743	chebi:35681		pmid	14510596;	;formula	C23H24O7;	;reaxys	9813791
chebi:90345				glycerol monomycolate (C85)		C(CC(C(CCCCCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCC[C@@H](O)[C@H](C(=O)OCC(O)CO)CCCCCCCCCCCCCCCCCCCCCCCC)C1)OC)C)CCCCCCCCCCCCCCCC	GroMM	C88H174O6	1328.323	InChI=1S/C88H174O6/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-30-34-38-45-51-57-63-69-75-85(88(92)94-80-84(90)79-89)86(91)76-70-64-58-52-46-41-40-44-50-56-62-68-74-83-78-82(83)73-67-61-55-49-43-37-33-29-28-31-35-39-47-53-59-65-71-77-87(93-4)81(3)72-66-60-54-48-42-36-32-22-20-18-16-14-12-10-8-6-2/h81-87,89-91H,5-80H2,1-4H3/t81?,82?,83?,84?,85-,86-,87?/m1/s1	glycerol monomycolate (C85)	2,3-dihydroxypropyl (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoate	VQJLNJJDZHRPSJ-ZIWZMFKNSA-N		chebi:74253		pmid	26466957;	;formula	C88H174O6
chebi:123318				6-[oxo-[2-[oxo-[4-(4-propan-2-ylphenyl)-1-piperazinyl]methyl]anilino]methyl]-1-cyclohex-3-enecarboxylic acid		InChI=1S/C28H33N3O4/c1-19(2)20-11-13-21(14-12-20)30-15-17-31(18-16-30)27(33)24-9-5-6-10-25(24)29-26(32)22-7-3-4-8-23(22)28(34)35/h3-6,9-14,19,22-23H,7-8,15-18H2,1-2H3,(H,29,32)(H,34,35)	DWTOCLBWWMVAPJ-UHFFFAOYSA-N	475.580	CC(C)C1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC=CC=C3NC(=O)C4CC=CCC4C(=O)O	C28H33N3O4		chebi:48470		lincs	LSM-34761;	;formula	C28H33N3O4
chebi:66156				salvin B		InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-21-26(3)10-9-22(33)27(4,17-31)23(26)20(32)16-29(21,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22+,23+,26+,27-,28+,29+,30-/m0/s1	C30H48O5	(3alpha,6alpha)-3,6,24-trihydroxyolean-12-en-28-oic acid	488.69910	[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@@H](O)[C@](C)(CO)[C@]3([H])[C@@H](O)C[C@@]12C)C(O)=O	XRRLUGUSXUFEDF-ZFZJRSJFSA-N		chebi:35868		pmid	16596990;	;formula	C30H48O5
chebi:89018				TG(16:1(9Z)/14:0/18:1(11Z))[iso6]		TG(16:1/14:0/18:1)	1-Palmitoleoyl-2-myristoyl-3-vaccenoyl-glycerol	TAG(48:2)	TAG(16:1/14:0/18:1)	Tracylglycerol(48:2)	(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(tetradecanoyloxy)propyl (11Z)-octadec-11-enoate	Triacylglycerol	C51H94O6	YGWWTTCPRIQQJS-MQOHRMADSA-N	Tracylglycerol(16:1/14:0/18:1)	Tracylglycerol(16:1n7/14:0/18:1n7)	TG(16:1w7/14:0/18:1w7)	803.290	TG(16:1n7/14:0/18:1n7)	Tracylglycerol(16:1w7/14:0/18:1w7)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCCCC/C=C\\CCCCCC)=O	InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-24-25-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-28-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h19-20,22-23,48H,4-18,21,24-47H2,1-3H3/b22-19-,23-20-/t48-/m1/s1	TG(48:2)	Triglyceride	TAG(16:1n7/14:0/18:1n7)	TAG(16:1w7/14:0/18:1w7)		chebi:17855		hmdb	HMDB10420;	;pmid	20671299;	;formula	C51H94O6
chebi:85701				diacylglycerol 36:2		620.987	diacylglycerol (36:2)	C39H72O5	DG(36:2)	[*]OCC(CO[*])O[*]		chebi:18035		formula	C39H72O5
chebi:16621		chebi:7334	chebi:12614	chebi:21782		N-phosphotaurocyamine		C3H10N3O6PS	Taurocyaminphosphate	JOYGYOHHMWVUFM-UHFFFAOYSA-N	247.16788	2-{[imino(phosphonoamino)methyl]amino}ethanesulfonic acid	Phosphotaurocyamine	Taurocyamine phosphate	N-Phosphotaurocyamine	InChI=1S/C3H10N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h1-2H2,(H,10,11,12)(H5,4,5,6,7,8,9)	N(omega)-Phosphotaurocyamine	OP(O)(=O)NC(=N)NCCS(O)(=O)=O				cas	4189-99-5;	;beilstein	1802377;	;kegg	C03149;	;formula	C3H10N3O6PS
chebi:119609				LSM-31055		472.599	C25H32N2O5S	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=CC=CC=C3)C)[C@H](C)CO	BEUJQTDXAJTLJD-DNVFCKCGSA-N	InChI=1S/C25H32N2O5S/c1-5-9-20-12-13-24-22(14-20)32-23(16-26(4)25(29)21-10-7-6-8-11-21)18(2)15-27(19(3)17-28)33(24,30)31/h5-14,18-19,23,28H,15-17H2,1-4H3/t18-,19-,23-/m1/s1		chebi:22702		lincs	LSM-31055;	;formula	C25H32N2O5S
chebi:122125				N'-(4,6-difluoro-1,3-benzothiazol-2-yl)benzohydrazide		C14H9F2N3OS	C1=CC=C(C=C1)C(=O)NNC2=NC3=C(C=C(C=C3S2)F)F	InChI=1S/C14H9F2N3OS/c15-9-6-10(16)12-11(7-9)21-14(17-12)19-18-13(20)8-4-2-1-3-5-8/h1-7H,(H,17,19)(H,18,20)	SXGYAZNWAGLBES-UHFFFAOYSA-N	305.304				lincs	LSM-33568;	;formula	C14H9F2N3OS
chebi:122715				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		C24H34F3N5O5S	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	QGILEVYYFFUMMM-LLGFUMIMSA-N	561.619	InChI=1S/C24H34F3N5O5S/c1-16-11-32(9-8-24(25,26)27)17(2)14-37-20-7-6-18(29-38(34,35)22-13-30(3)15-28-22)10-19(20)23(33)31(4)12-21(16)36-5/h6-7,10,13,15-17,21,29H,8-9,11-12,14H2,1-5H3/t16-,17+,21-/m1/s1		chebi:24995		lincs	LSM-34158;	;formula	C24H34F3N5O5S
chebi:111419				1-[5-(diethylsulfamoyl)-2-(4-methyl-1-piperazinyl)phenyl]-3-(2-fluorophenyl)urea		C22H30FN5O3S	CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)N2CCN(CC2)C)NC(=O)NC3=CC=CC=C3F	InChI=1S/C22H30FN5O3S/c1-4-28(5-2)32(30,31)17-10-11-21(27-14-12-26(3)13-15-27)20(16-17)25-22(29)24-19-9-7-6-8-18(19)23/h6-11,16H,4-5,12-15H2,1-3H3,(H2,24,25,29)	ALBMUELERHFBCG-UHFFFAOYSA-N	463.571				lincs	LSM-22875;	;formula	C22H30FN5O3S
chebi:129716				LSM-41267		C25H29N3O3	419.517	CC(C)NC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C=CC4=CC=CC=C4	ZXHLHOGBZBVYND-ZDXQCDESSA-N	InChI=1S/C25H29N3O3/c1-17(2)26-25(31)27-14-21-24(22(16-29)28(21)23(30)15-27)20-12-10-19(11-13-20)9-8-18-6-4-3-5-7-18/h3-13,17,21-22,24,29H,14-16H2,1-2H3,(H,26,31)/t21-,22+,24-/m0/s1				lincs	LSM-41267;	;formula	C25H29N3O3
chebi:108786				1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		511.614	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@H](C)CO	FNAJZGJPYUNJBY-YCRNBWNJSA-N	C27H37N5O5	InChI=1S/C27H37N5O5/c1-17(2)28-26(35)30-22-13-9-12-21-24(22)37-23(18(3)14-32(25(21)34)19(4)16-33)15-31(5)27(36)29-20-10-7-6-8-11-20/h6-13,17-19,23,33H,14-16H2,1-5H3,(H,29,36)(H2,28,30,35)/t18-,19+,23+/m0/s1				lincs	LSM-20185;	;formula	C27H37N5O5
chebi:78195				1-(alk-1-enyl)glycero-3-phosphocholine		C[N+](C)(C)CCOP([O-])(=O)OCC(O)COC=C[*]	C10H21NO6PR	1-alkenylglycero-3-phosphocholine		chebi:36313		formula	C10H21NO6PR
chebi:70030				luteolin-7-O-alpha-L-rhamnoside		C21H20O10	InChI=1S/C21H20O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-8,18-24,26-28H,1H3/t8-,18-,19+,20+,21-/m0/s1	2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-1-benzopyran-7-yl 6-deoxy-alpha-L-mannopyranoside	GRBYFYORPBZEIN-RWKYHZLCSA-N	C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O	432.37750		chebi:27848		reaxys	6546380;	;formula	C21H20O10;	;pmid	21265557
chebi:128282				N-[[(2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-ethyl-3-pyridinecarboxamide		391.507	InChI=1S/C24H29N3O2/c1-2-27(24(29)20-8-5-13-25-14-20)15-21-23(22(16-28)26-21)19-11-9-18(10-12-19)17-6-3-4-7-17/h5-6,8-14,21-23,26,28H,2-4,7,15-16H2,1H3/t21-,22-,23+/m0/s1	OBYQZMKDECEVCN-RJGXRXQPSA-N	CCN(C[C@H]1[C@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)C(=O)C4=CN=CC=C4	C24H29N3O2				lincs	LSM-39837;	;formula	C24H29N3O2
chebi:119477				(2S)-2-[(4R,5R)-8-(3-methoxyphenyl)-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C28H35N3O5S	InChI=1S/C28H35N3O5S/c1-20-16-31(21(2)19-32)37(33,34)28-9-8-24(23-6-5-7-25(14-23)35-4)15-26(28)36-27(20)18-30(3)17-22-10-12-29-13-11-22/h5-15,20-21,27,32H,16-19H2,1-4H3/t20-,21+,27+/m1/s1	525.662	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	RUWJTSGBQQPZMY-BUEREQSYSA-N		chebi:51683		lincs	LSM-30925;	;formula	C28H35N3O5S
chebi:40466				N-[1-(3-methylbutyl)piperidin-4-yl]-N-\{4-[methyl(pyridin-4-yl)amino]benzyl\}-4-pentylbenzamide		WRFRQUOWNCJODU-UHFFFAOYSA-N	InChI=1S/C35H48N4O/c1-5-6-7-8-29-9-13-31(14-10-29)35(40)39(34-20-25-38(26-21-34)24-19-28(2)3)27-30-11-15-32(16-12-30)37(4)33-17-22-36-23-18-33/h9-18,22-23,28,34H,5-8,19-21,24-27H2,1-4H3	N-[1-(3-methylbutyl)piperidin-4-yl]-N-{4-[methyl(pyridin-4-yl)amino]benzyl}-4-pentylbenzamide	N-[1-(3-METHYLBUTYL)PIPERIDIN-4-YL]-N-{4-[METHYL(PYRIDIN-4-YL)AMINO]BENZYL}-4-PENTYLBENZAMIDE	540.78198	C35H48N4O	[H]c1nc([H])c([H])c(c1[H])N(c1c([H])c([H])c(c([H])c1[H])C([H])([H])N(C(=O)c1c([H])c([H])c(c([H])c1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C1([H])C([H])([H])C([H])([H])N(C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]		chebi:48613	chebi:22702		pdbechem	A2T;	;formula	C35H48N4O
chebi:70873				N-(2-hydroxyhexadecatetraenoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C38H69N2O7P		chebi:70775		formula	C38H69N2O7P
chebi:132519				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc(PP-Dol)(2-)		(C5H8)n.C84H142N2O57P2	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc-diphosphodolichol	0.0		chebi:57570	chebi:61945		metacyc	CPD-5167;	;formula	(C5H8)n.C84H142N2O57P2
chebi:110297				2-[(1R,3S,4aS,9aR)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		C22H26N2O6S	InChI=1S/C22H26N2O6S/c1-24(2)21(26)12-15-11-18-17-10-14(23-31(27,28)16-6-4-3-5-7-16)8-9-19(17)30-22(18)20(13-25)29-15/h3-10,15,18,20,22-23,25H,11-13H2,1-2H3/t15-,18-,20+,22+/m0/s1	CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4	446.519	FIBNIYVZMCRVDE-FZDNCAFZSA-N		chebi:35358		lincs	LSM-21746;	;formula	C22H26N2O6S
chebi:91654				2-amino-N-(1,2-diphenylpropan-2-yl)acetamide		C17H20N2O	CC(CC1=CC=CC=C1)(C2=CC=CC=C2)NC(=O)CN	268.354	InChI=1S/C17H20N2O/c1-17(19-16(20)13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11H,12-13,18H2,1H3,(H,19,20)	YSGASDXSLKIKOD-UHFFFAOYSA-N				lincs	LSM-1489;	;formula	C17H20N2O
chebi:124227				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		InChI=1S/C32H38N4O5/c1-20-17-36(21(2)19-37)30(38)16-24-15-25(33-31(39)23-11-12-23)13-14-28(24)41-29(20)18-35(3)32(40)34-27-10-6-8-22-7-4-5-9-26(22)27/h4-10,13-15,20-21,23,29,37H,11-12,16-19H2,1-3H3,(H,33,39)(H,34,40)/t20-,21+,29+/m0/s1	C32H38N4O5	QFAURTMSBNHGLH-BNJCFXFUSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	558.669				lincs	LSM-35669;	;formula	C32H38N4O5
chebi:128599				[(1R,2aR,8bR)-2-[(4-methoxyphenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol		310.391	InChI=1S/C19H22N2O2/c1-23-14-8-6-13(7-9-14)11-21-17-10-20-16-5-3-2-4-15(16)19(17)18(21)12-22/h2-9,17-20,22H,10-12H2,1H3/t17-,18-,19+/m0/s1	UXXSKSIMPYZVFE-GBESFXJTSA-N	C19H22N2O2	COC1=CC=C(C=C1)CN2[C@H]3CNC4=CC=CC=C4[C@H]3[C@@H]2CO				lincs	LSM-40153;	;formula	C19H22N2O2
chebi:47032		chebi:41951	chebi:46925	chebi:34064		1,4-dioxane		C4H8O2	tetrahydro-1,4-dioxin	1,4-Dioxane	1,4-dioxacyclohexane	InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2	dioxane-1,4	1,4-DIETHYLENE DIOXIDE	88.10512	1,4-Dioxan	p-Dioxane	tetrahydro-p-dioxin	di(ethylene oxide)	glycol ethylene ether	RYHBNJHYFVUHQT-UHFFFAOYSA-N	1,4-dioxane	C1COCCO1	tetrahydro-para-dioxin	Dioxan-1,4		chebi:46923		wikipedia	1\,4-Dioxane;	;cas	123-91-1;	;lincs	LSM-37087;	;kegg	C14440;	;pdbechem	DIO;	;formula	C4H8O2;	;beilstein	102551;	;drugbank	DB03316;	;pmid	14550759	18044507	20598439;	;reaxys	102551
chebi:112337				2-[[(6-bromo-1H-benzimidazol-2-yl)thio]methyl]-1-methylbenzimidazole		WUNJIISHOMYHOP-UHFFFAOYSA-N	C16H13BrN4S	CN1C2=CC=CC=C2N=C1CSC3=NC4=C(N3)C=C(C=C4)Br	InChI=1S/C16H13BrN4S/c1-21-14-5-3-2-4-12(14)18-15(21)9-22-16-19-11-7-6-10(17)8-13(11)20-16/h2-8H,9H2,1H3,(H,19,20)	373.271				lincs	LSM-23749;	;formula	C16H13BrN4S
chebi:108847				(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		507.589	RAYQZOVLGJUDGR-CEYNDMKZSA-N	InChI=1S/C27H36F3N3O3/c1-18-14-33(19(2)17-34)26(35)13-21-12-23(31(3)4)10-11-24(21)36-25(18)16-32(5)15-20-6-8-22(9-7-20)27(28,29)30/h6-12,18-19,25,34H,13-17H2,1-5H3/t18-,19+,25-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	C27H36F3N3O3				lincs	LSM-20246;	;formula	C27H36F3N3O3
chebi:93504				1-[2-[[(2-chloroanilino)-oxomethyl]amino]-2-methyl-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester		InChI=1S/C19H26ClN3O4/c1-4-27-16(24)13-9-11-23(12-10-13)17(25)19(2,3)22-18(26)21-15-8-6-5-7-14(15)20/h5-8,13H,4,9-12H2,1-3H3,(H2,21,22,26)	OYUKTDHJKYJEGC-UHFFFAOYSA-N	C19H26ClN3O4	395.881	CCOC(=O)C1CCN(CC1)C(=O)C(C)(C)NC(=O)NC2=CC=CC=C2Cl		chebi:51569		lincs	LSM-3926;	;formula	C19H26ClN3O4
chebi:38625				2-(ethylsulfanyl)ethanethiol		2-(ethylsulfanyl)ethanethiol	IYQVQZXLTJHEKZ-UHFFFAOYSA-N	122.25420	C4H10S2	InChI=1S/C4H10S2/c1-2-6-4-3-5/h5H,2-4H2,1H3	CCSCCS	2-ethylthioethanethiol	2-(ethylthio)ethanethiol		chebi:47908	chebi:22327		cas	26750-44-7;	;beilstein	1731374;	;formula	C4H10S2
chebi:99315				2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		InChI=1S/C27H34FN3O6S/c28-18-4-7-21(8-5-18)38(34,35)30-19-6-9-24-22(14-19)23-15-20(36-25(17-32)27(23)37-24)16-26(33)29-10-13-31-11-2-1-3-12-31/h4-9,14,20,23,25,27,30,32H,1-3,10-13,15-17H2,(H,29,33)/t20-,23+,25+,27-/m1/s1	547.641	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	C27H34FN3O6S	PHBUKTREHITDBU-DJOAJLSESA-N		chebi:35358		lincs	LSM-10694;	;formula	C27H34FN3O6S
chebi:69892				(3S,4aR,5R,6S)-6-hydroxy-4a,5-dimethyl-3-((E)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one		LZALOOWTGZEYLC-SCVIUQFGSA-N	C21H32O8	412.47400	InChI=1S/C21H32O8/c1-10(9-28-20-19(27)18(26)17(25)16(8-22)29-20)13-7-21(3)11(2)14(23)5-4-12(21)6-15(13)24/h6,9,11,13-14,16-20,22-23,25-27H,4-5,7-8H2,1-3H3/b10-9+/t11-,13-,14-,16+,17+,18-,19+,20+,21+/m0/s1	C[C@H]1[C@@H](O)CCC2=CC(=O)[C@@H](C[C@]12C)C(\\C)=C\\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O				pmid	21661732;	;formula	C21H32O8
chebi:22144				abscisic aldehyde		(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal	C15H20O3	C\\C(\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C)=C\\C=O	RIKWDZWVHUIUAM-WXLRGLDMSA-N	248.31750	abscisic aldehyde	InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-		chebi:51688		beilstein	2053284;	;formula	C15H20O3
chebi:64264				3-isopropenyl-6-oxoheptanoic acid		NJOIWWRMLFSDTM-UHFFFAOYSA-N	limononic acid	C10H16O3	CC(=C)C(CCC(C)=O)CC(O)=O	InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)	6-oxo-3-(prop-1-en-2-yl)heptanoic acid	184.23220		chebi:35960		metacyc	3-Isopropenyl-6-oxoheptanoates;	;formula	C10H16O3;	;pmid	16475339
chebi:39395				(Z)-(1R)-cis-tefluthrin		418.73338	InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-/t8-,10-/m0/s1	ZFHGXWPMULPQSE-UKSCLKOJSA-N	2,3,5,6-tetrafluoro-4-methylbenzyl (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate	C17H14ClF7O2	Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@H](\\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F		chebi:78107		formula	C17H14ClF7O2
chebi:31699				myo-inositol hexanicotinate		InChI=1S/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H/t31-,32-,33-,34+,35-,36-	MFZCIDXOLLEMOO-GYSGTQPESA-N	Inositol hexanicotinate	810.72084	Inositol niacinate	C42H30N6O12	O=C(O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1	(1r,2R,3S,4s,5R,6S)-cyclohexane-1,2,3,4,5,6-hexayl hexanicotinate		chebi:33064		beilstein	471092	77649;	;cas	6556-11-2;	;kegg	D01813;	;formula	C42H30N6O12
chebi:96074				(2R,3S)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		467.577	CCCC#CC1=CC2=C(N=C1)O[C@H]([C@H](CN(C2=O)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3F	InChI=1S/C27H34FN3O3/c1-5-6-7-10-21-13-23-26(29-14-21)34-25(19(2)15-31(27(23)33)20(3)18-32)17-30(4)16-22-11-8-9-12-24(22)28/h8-9,11-14,19-20,25,32H,5-6,15-18H2,1-4H3/t19-,20+,25-/m0/s1	C27H34FN3O3	RXPBILAYEMNMFE-DFIYOIEZSA-N				lincs	LSM-7453;	;formula	C27H34FN3O3
chebi:6134				Khellol glucoside		SJRACCTZSAUMGO-WIMVFMHDSA-N	C19H20O10	Khelloside	408.357	Khellol glucoside	InChI=1S/C19H20O10/c1-25-18-9-2-3-26-11(9)5-12-14(18)10(21)4-8(28-12)7-27-19-17(24)16(23)15(22)13(6-20)29-19/h2-5,13,15-17,19-20,22-24H,6-7H2,1H3/t13-,15-,16+,17-,19-/m1/s1	COc1c2ccoc2cc2oc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(=O)c12				cas	17226-75-4;	;kegg	C09011;	;knapsack	C00002432;	;formula	C19H20O10
chebi:81267				neocarthamin		OC[C@H]1O[C@@H](Oc2c(O)c(O)cc3O[C@@H](CC(=O)c23)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C21H22O11/c22-7-14-17(27)18(28)19(29)21(31-14)32-20-15-10(24)5-12(8-1-3-9(23)4-2-8)30-13(15)6-11(25)16(20)26/h1-4,6,12,14,17-19,21-23,25-29H,5,7H2/t12-,14+,17+,18-,19+,21-/m0/s1	UBFTZAGDGOMJQE-SACPXRHSSA-N	(2S)-6,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl beta-D-glucopyranoside	carthamidin 5-O-beta-glucoside	C21H22O11	450.39280		chebi:72730	chebi:38739		kegg	C17675;	;hmdb	HMDB37476;	;reaxys	8371068;	;formula	C21H22O11;	;pmid	22723874
chebi:72550				Ins-1-P-Cer(d18:0/22:0)(1-)		IPC-A (C22)	inositol-P-ceramide-A (C22)	inositol-P-ceramide-A (18:0/22:0)	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	IPC-A 18:0/22:0	XKDQGRLSOXNYKK-QNNODMADSA-M	(2S,3R)-2-(docosanoylamino)-3-hydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	IPC-1 (C22)	C46H91NO11P	InChI=1S/C46H92NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(49)47-38(39(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)37-57-59(55,56)58-46-44(53)42(51)41(50)43(52)45(46)54/h38-39,41-46,48,50-54H,3-37H2,1-2H3,(H,47,49)(H,55,56)/p-1/t38-,39+,41-,42-,43+,44+,45+,46-/m0/s1	865.18920		chebi:64941	chebi:75479		formula	C46H91NO11P
chebi:112186				1-[3-(4-morpholinyl)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea		C1COCCN1CCCN(CC2=CC3=CC4=C(C=C3NC2=O)OCCO4)C(=O)NC5=CC=CC=C5	C26H30N4O5	478.541	InChI=1S/C26H30N4O5/c31-25-20(15-19-16-23-24(17-22(19)28-25)35-14-13-34-23)18-30(8-4-7-29-9-11-33-12-10-29)26(32)27-21-5-2-1-3-6-21/h1-3,5-6,15-17H,4,7-14,18H2,(H,27,32)(H,28,31)	ONFMABKKKNQESI-UHFFFAOYSA-N				lincs	LSM-23598;	;formula	C26H30N4O5
chebi:118878				N-[(2R,3R,6S)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		C1CC1CNC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3CCOCC3	LATIXEUUNJKTQG-OAGGEKHMSA-N	InChI=1S/C18H28N2O5/c21-11-16-15(20-18(23)13-5-7-24-8-6-13)4-3-14(25-16)9-17(22)19-10-12-1-2-12/h3-4,12-16,21H,1-2,5-11H2,(H,19,22)(H,20,23)/t14-,15-,16+/m1/s1	C18H28N2O5	352.426				lincs	LSM-30327;	;formula	C18H28N2O5
chebi:68611				eritoran(4-)		CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP([O-])([O-])=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)OP([O-])([O-])=O	BPSMYQFMCXXNPC-MFCPCZTFSA-J	3-O-decyl-2-deoxy-6-O-{2-deoxy-3-O-[(3R)-3-methoxydecyl]-6-O-methyl-2-[(11Z)-octadec-11-enoylamino]-4-O-phosphonato-beta-D-glucopyranosyl}-2-[(3-oxotetradecanoyl)amino]-1-O-phosphonato-alpha-D-glucopyranose	InChI=1S/C66H126N2O19P2/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78)/p-4/b26-25-/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1	C66H122N2O19P2	1309.62440				formula	C66H122N2O19P2
chebi:104043				3-(4-chlorophenyl)-1-(4-morpholinyl)-3-heptanol		CCCCC(CCN1CCOCC1)(C2=CC=C(C=C2)Cl)O	C17H26ClNO2	JQGJZCGPFJCXDL-UHFFFAOYSA-N	311.847	InChI=1S/C17H26ClNO2/c1-2-3-8-17(20,15-4-6-16(18)7-5-15)9-10-19-11-13-21-14-12-19/h4-7,20H,2-3,8-14H2,1H3				lincs	LSM-15401;	;formula	C17H26ClNO2
chebi:50102		chebi:50101	chebi:25565	chebi:34843		N-methyl-N-nitrosourea		N-methyl-N-nitrosocarbamide	MNU	1-nitroso-1-methylurea	N-methyl-N-nitrosouree	Methylnitrosourea	methylnitrosouree	1-methyl-1-nitrosourea	CN(N=O)C(N)=O	N-nitrosomethylurea	InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)	Methylnitrosoharnstoff	C2H5N3O2	N-Methyl-N-nitrosourea	1-(aminocarbonyl)-1-methyl-2-oxohydrazine	nitrosomethylurea	NMH	ZRKWMRDKSOPRRS-UHFFFAOYSA-N	103.08012	N-nitroso-N-methylurea	N-Nitroso-N-methylharnstoff	N-Methyl-N-nitrosoharnstoff	NMU	N-nitroso-N-methylcarbamide	N-nitroso-N-methyluree				wikipedia	N-Methyl-N-nitrosourea;	;beilstein	1756040;	;kegg	C14595;	;formula	103.08012	C2H5N3O2;	;cas	684-93-5;	;pmid	12767522	24441676	19181008	11479921	8098217	15990165	6243984	8603364
chebi:46752				4-methylquinolizidine		4-methyloctahydro-2H-quinolizine	CC1CCCC2CCCCN12	153.26460	C10H19N	NVAZQVKYKZTHQP-UHFFFAOYSA-N	InChI=1S/C10H19N/c1-9-5-4-7-10-6-2-3-8-11(9)10/h9-10H,2-8H2,1H3				beilstein	104939;	;formula	C10H19N
chebi:121228				N-[7-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide		IVTWYJRMCCRDBE-UHFFFAOYSA-N	427.885	InChI=1S/C21H22ClN5O3/c1-29-12-19(28)24-20-25-21-23-17(13-5-9-16(30-2)10-6-13)11-18(27(21)26-20)14-3-7-15(22)8-4-14/h3-10,17-18H,11-12H2,1-2H3,(H2,23,24,25,26,28)	C21H22ClN5O3	COCC(=O)NC1=NC2=NC(CC(N2N1)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)OC				lincs	LSM-32671;	;formula	C21H22ClN5O3
chebi:28090		chebi:20723	chebi:2188		6-hydroxycyanidin		InChI=1S/C15H10O7/c16-8-2-1-6(3-9(8)17)15-11(19)4-7-12(22-15)5-10(18)14(21)13(7)20/h1-5H,(H5-,16,17,18,19,20,21)/p+1	Oc1ccc(cc1O)-c1[o+]c2cc(O)c(O)c(O)c2cc1O	6-Hydroxycyanidin	C15H11O7	PWDAKBACEAGRSH-UHFFFAOYSA-O	303.24360	2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromenium	quercetagetinidin		chebi:16366		wikipedia	6-Hydroxycyanidin;	;kegg	C08646;	;formula	C15H11O7;	;lipid_maps_instance	LMPK12010428;	;cas	42529-06-6;	;reaxys	3914163;	;knapsack	C00006616
chebi:105420				N-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide		CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C	C20H25N3O5S2	451.563	InChI=1S/C20H25N3O5S2/c1-16-4-8-19(9-5-16)29(25,26)22-12-3-13-23(15-14-22)30(27,28)20-10-6-18(7-11-20)21-17(2)24/h4-11H,3,12-15H2,1-2H3,(H,21,24)	SHTWNHAXTLXGSX-UHFFFAOYSA-N		chebi:35358		lincs	LSM-16783;	;formula	C20H25N3O5S2
chebi:72689		chebi:73073		O-oleoylcarnitine		3-[(9Z)-octadec-9-enoyloxy]-4-(trimethylazaniumyl)butanoate	acylcarnitine C18:1	oleoylcarnitine	(9Z)-octadec-9-enoylcarnitine	CCCCCCCC\\C=C/CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	cis-9-octadecenoylcarnitine	InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-	3-[(9Z)-octadec-9-enoyloxy]-4-(trimethylammonio)butanoate	425.64500	IPOLTUVFXFHAHI-SEYXRHQNSA-N	C25H47NO4		chebi:86475		cas	13962-05-5;	;hmdb	HMDB05065;	;pmid	23315938	6252909	23078175	15653102;	;formula	C25H47NO4;	;reaxys	23110795
chebi:15700		chebi:14091	chebi:10528	chebi:10526	chebi:14089	chebi:23556		dTDP-alpha-D-glucose		dTDPglucose	dTDP-alpha-D-glucose	564.32900	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	C16H26N2O16P2	thymidine 5'-[3-(alpha-D-glucopyranosyl) dihydrogen diphosphate]	InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1	dTDP-D-glucose	YSYKRGRSMLTJNL-URARBOGNSA-N				pdbechem	DAU;	;kegg	C00842;	;formula	C16H26N2O16P2;	;cas	2196-62-5;	;reaxys	7403915	6836291;	;knapsack	C00007456
chebi:5637				Heliamine		193.243	C11H15NO2	COc1cc2CCNCc2cc1OC	Heliamine	InChI=1S/C11H15NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h5-6,12H,3-4,7H2,1-2H3	CEIXWJHURKEBMQ-UHFFFAOYSA-N				cas	1745-07-9;	;kegg	C09460;	;knapsack	C00001865;	;formula	C11H15NO2
chebi:49514		chebi:49513	chebi:30967		2-bromoprop-2-en-1-ol		OCC(Br)=C	InChI=1S/C3H5BrO/c1-3(4)2-5/h5H,1-2H2	MDFFZNIQPLKQSG-UHFFFAOYSA-N	2-bromoprop-2-en-1-ol	2-BROMO-2-PROPENE-1-OL	136.97520	C3H5BrO		chebi:26300		beilstein	1736930;	;drugbank	DB04320;	;pdbechem	BRP;	;formula	136.97520	C3H5BrO
chebi:66781				Protoxylocarpin B		530.73580	(5R,7R,8R,9R,10R,13S,17S)-17-((2S,3S,5R)-5-((1R)-1,2-dihydroxy-2-methylpropyl)-2-ethoxytetrahydrofuran-3-yl)-4,5,6,7,8,9,10,11,12,13,16,17-dodecahydro-7-hydroxy-4,4,8,10,13-pentamethyl-3H-cyclopenta[a]phenanthren-3-one	InChI=1S/C32H50O6/c1-9-37-27-18(16-20(38-27)26(35)29(4,5)36)19-10-11-21-30(19,6)14-12-22-31(7)15-13-24(33)28(2,3)23(31)17-25(34)32(21,22)8/h11,13,15,18-20,22-23,25-27,34-36H,9-10,12,14,16-17H2,1-8H3/t18-,19-,20+,22+,23-,25+,26+,27-,30-,31+,32-/m0/s1	[H][C@@]1(C[C@]([H])([C@@H](OCC)O1)[C@]1([H])CC=C2[C@@]1(C)CC[C@@]1([H])[C@@]2(C)[C@H](O)C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)[C@@H](O)C(C)(C)O	C32H50O6	SXUJYCUCLFTRKW-QCQONPKFSA-N				formula	C32H50O6
chebi:45760				3-(5-phospho-2-deoxy-beta-D-ribofuranosyl)-2-oxo-1,3-diazaphenothiazine		3-(5-PHOSPHO-2-DEOXY-BETA-D-RIBOFURANOSYL)-2-OXO-1,3-DIAZA-PHENOTHIAZINE	413.34332	3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3H-pyrimido[5,4-b][1,4]benzothiazin-2(10H)-one	C15H16N3O7PS	InChI=1S/C15H16N3O7PS/c19-9-5-13(25-10(9)7-24-26(21,22)23)18-6-12-14(17-15(18)20)16-8-3-1-2-4-11(8)27-12/h1-4,6,9-10,13,19H,5,7H2,(H,16,17,20)(H2,21,22,23)/t9-,10+,13+/m0/s1	JXJOUUOATWCAOY-OPQQBVKSSA-N	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])c2Sc3c([H])c([H])c([H])c([H])c3N([H])c2nc1=O				pdbechem	TC1;	;formula	C15H16N3O7PS
chebi:30281				trihydridophosphate(.1-)		33.99758	phosphanuidyl	H3P	trihydridophosphate(.1-)	PH3(.-)	[H][P-]([H])[H]	InChI=1S/H3P/h1H3/q-1	WXUZIZZYALWWSR-UHFFFAOYSA-N	[PH3](.-)				formula	H3P
chebi:104121				1,2-dioctadecanoyl-sn-glycero-3-cytidine 5'-diphosphate		CDP-DG(18:0/18:0)	CDP-DG(36:0)	1010.181	CDP-1,2-distearoylglycerol	PDCWLWQTNQCGRI-IGIWICMZSA-N	CDP-Diacylglycerol(18:0/18:0)	O(C[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCC)=O)P(OP(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(N=C(C=C2)N)=O)(=O)O)(=O)O	C48H89N3O15P2	5'-O-[({[(2R)-2,3-bis(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]cytidine	InChI=1S/C48H89N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h35-36,40-41,45-47,54-55H,3-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/t40-,41-,45-,46-,47-/m1/s1	1,2-distearoyl-sn-glycero-3-cytidine 5'-diphosphate	CDP-1,2-dioctadecanoylglycerol	CDP-1,2-distearoyl-sn-glycerol	CDP-Diacylglycerol(36:0)	CDP-1,2-dioctadecanoyl-sn-glycerol		chebi:17962		hmdb	HMDB06978;	;pmid	22817898;	;formula	C48H89N3O15P2;	;metacyc	CPD-12814
chebi:116092				3-[(1-cyclopentyl-5-tetrazolyl)-[4-(2-methoxyphenyl)-1-piperazinyl]methyl]-7-methyl-1H-quinolin-2-one		CC1=CC2=C(C=C1)C=C(C(=O)N2)C(C3=NN=NN3C4CCCC4)N5CCN(CC5)C6=CC=CC=C6OC	499.608	InChI=1S/C28H33N7O2/c1-19-11-12-20-18-22(28(36)29-23(20)17-19)26(27-30-31-32-35(27)21-7-3-4-8-21)34-15-13-33(14-16-34)24-9-5-6-10-25(24)37-2/h5-6,9-12,17-18,21,26H,3-4,7-8,13-16H2,1-2H3,(H,29,36)	AMMRMSUGAMFLLR-UHFFFAOYSA-N	C28H33N7O2				lincs	LSM-27548;	;formula	C28H33N7O2
chebi:92488				acetic acid [5-acetyloxy-3-(4-methoxyphenyl)-4-oxo-1-benzopyran-7-yl] ester		VXOBVHAUXZVHTL-UHFFFAOYSA-N	C20H16O7	InChI=1S/C20H16O7/c1-11(21)26-15-8-17-19(18(9-15)27-12(2)22)20(23)16(10-25-17)13-4-6-14(24-3)7-5-13/h4-10H,1-3H3	CC(=O)OC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)OC)OC(=O)C	368.338		chebi:38756		lincs	LSM-2611;	;formula	C20H16O7
chebi:82248				Proxan		InChI=1S/C4H8OS2/c1-3(2)5-4(6)7/h3H,1-2H3,(H,6,7)	C4H8OS2	UOJYYXATTMQQNA-UHFFFAOYSA-N	CC(C)OC(S)=S	136.23600				cas	108-25-8;	;kegg	C19127;	;formula	C4H8OS2
chebi:85861				phosphatidylcholine (P-34:2)		C11H20NO7P	309.253	C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*		chebi:17810		formula	C11H20NO7P
chebi:76719				Ac-Val-Chg-Arg-Tic-Phe-NH2		N-{[(3S)-2-(N-acetyl-L-valyl-N-cyclohexylglycyl-L-arginyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl}-L-phenylalaninamide	InChI=1S/C40H57N9O6/c1-25(2)35(45-26(3)50)39(55)48(30-17-8-5-9-18-30)24-34(51)46-31(19-12-20-44-40(42)43)38(54)49-23-29-16-11-10-15-28(29)22-33(49)37(53)47-32(36(41)52)21-27-13-6-4-7-14-27/h4,6-7,10-11,13-16,25,30-33,35H,5,8-9,12,17-24H2,1-3H3,(H2,41,52)(H,45,50)(H,46,51)(H,47,53)(H4,42,43,44)/t31-,32-,33-,35-/m0/s1	759.93730	PV-267	CC(C)[C@H](NC(C)=O)C(=O)N(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C1CCCCC1	NRHMIZFGJDOCJV-TUCRWICHSA-N	C40H57N9O6	Av-V-Chg-R-Tic-F-NH2		chebi:48545		pmid	24123687;	;formula	C40H57N9O6
chebi:127491				N-[(3R,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h13-18,20,25-28,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27+,33-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4	608.813	C35H52N4O5	PRNQDRDIWPOXBY-QTLXSIBASA-N		chebi:24995		lincs	LSM-39049;	;formula	C35H52N4O5
chebi:37843				chloroindole-3-acetic acid		(chloro-1H-indol-3-yl)acetic acid	chloroindole-3-acetic acids	C10H8ClNO2		chebi:24803		formula	C10H8ClNO2
chebi:91922				N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-thiophenecarboxamide		InChI=1S/C18H15F2N3OS/c19-11-6-7-16(13(20)9-11)23-15-4-1-3-14(12(15)10-21-23)22-18(24)17-5-2-8-25-17/h2,5-10,14H,1,3-4H2,(H,22,24)	C1CC(C2=C(C1)N(N=C2)C3=C(C=C(C=C3)F)F)NC(=O)C4=CC=CS4	359.395	C18H15F2N3OS	OSZKBAINWHIPLR-UHFFFAOYSA-N				lincs	LSM-1861;	;formula	C18H15F2N3OS
chebi:28234		chebi:4	chebi:18432		(+)-(3S,4R)-3,4-dihydroxy-3,4-dihydrofluorene		(+)-(3S,4R)-cis-3,4-Dihydroxy-3,4-dihydrofluorene	BEUONYFZDLXHIB-AAEUAGOBSA-N	C13H12O2	O[C@H]1C=CC2=C([C@H]1O)c1ccccc1C2	200.23320	InChI=1S/C13H12O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,11,13-15H,7H2/t11-,13-/m0/s1	(3S,4R)-4,9-dihydro-3H-fluorene-3,4-diol				um-bbd_compid	c0405;	;kegg	C07721;	;formula	C13H12O2
chebi:133184				N-acetyl-3-methyl-L-histidinate		C9H12N3O3	[O-]C(=O)[C@@H](NC(=O)C)CC=1N(C=NC1)C	FKTXRTPBUWLETL-QMMMGPOBSA-M	(2S)-2-acetamido-3-(1-methyl-1H-imidazol-5-yl)propanoate	InChI=1S/C9H13N3O3/c1-6(13)11-8(9(14)15)3-7-4-10-5-12(7)2/h4-5,8H,3H2,1-2H3,(H,11,13)(H,14,15)/p-1/t8-/m0/s1	N-acetyl-3-methylhistidinate	210.210		chebi:35757		formula	C9H12N3O3
chebi:28614		chebi:24107	chebi:5176		fructopyranose		Fructose(pyranose)	fructopyranose	C6H12O6		chebi:28757		kegg	C05003;	;formula	C6H12O6
chebi:53497				poly(butyl 2-cyanoacrylate) macromolecule		polybutylcyanoacrylate	Butyl 2-cyanoacrylate polymers	(C8H11NO2)n	poly(butylcyanoacrylate)	PBCA	poly(butyl cyanoacrylate)	poly(butyl 2-cyanoacrylate)	Histoacryl				cas	25154-80-7;	;beilstein	8677100	8972871	9473771;	;kegg	C13415;	;formula	(C8H11NO2)n
chebi:98901				N-[(2S,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide		484.602	InChI=1S/C24H34F2N2O4S/c1-17-6-9-22(10-7-17)33(30,31)28(19(3)16-29)13-18(2)24(32-5)15-27(4)14-20-12-21(25)8-11-23(20)26/h6-12,18-19,24,29H,13-16H2,1-5H3/t18-,19-,24-/m0/s1	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H](C)[C@H](CN(C)CC2=C(C=CC(=C2)F)F)OC)[C@@H](C)CO	C24H34F2N2O4S	VKCFDPYGFDYBIC-JXQFQVJHSA-N		chebi:35358		lincs	LSM-10280;	;formula	C24H34F2N2O4S
chebi:27805		chebi:9791	chebi:22084		alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer		Type IA glycolipid	GalNAc-alpha1->3(Fuc-alpha1->2)Gal-beta1->3GlcNAc-beta1->3LacCer		chebi:24121	chebi:36642		kegg	C06275;	;formula	
chebi:96251				N-[[(4R,5S)-8-(2-cyclopropylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzamide		514.611	InChI=1S/C27H31FN2O5S/c1-18-15-30(19(2)17-31)36(33,34)26-12-11-21(10-9-20-7-8-20)13-24(26)35-25(18)16-29(3)27(32)22-5-4-6-23(28)14-22/h4-6,11-14,18-20,25,31H,7-8,15-17H2,1-3H3/t18-,19-,25-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CC3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@H](C)CO	C27H31FN2O5S	VIOYSSVCFLGZJY-MPCDZSKCSA-N				lincs	LSM-7630;	;formula	C27H31FN2O5S
chebi:99949				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[oxo(propylamino)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid		330.377	CCCNC(=O)N1C[C@H](COC[C@H]2[C@H]1CC[C@@H](O2)CC(=O)O)O	DUBDZBJJIAHCBK-LPWJVIDDSA-N	InChI=1S/C15H26N2O6/c1-2-5-16-15(21)17-7-10(18)8-22-9-13-12(17)4-3-11(23-13)6-14(19)20/h10-13,18H,2-9H2,1H3,(H,16,21)(H,19,20)/t10-,11-,12-,13+/m1/s1	C15H26N2O6				lincs	LSM-11328;	;formula	C15H26N2O6
chebi:66594				lucialdehyde C		PIOYBULRRJNPSG-GPEQXWBKSA-N	lucidal	InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,24-25,33H,8,10-17H2,1-7H3/b19-9+/t20-,21-,24+,25+,28-,29-,30+/m1/s1	(3beta,24E)-3-hydroxy-7-oxolanosta-8,24-dien-26-al	C30H46O3	454.68440	[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3=O)[C@H](C)CC\\C=C(/C)C=O		chebi:17478	chebi:35681	chebi:36130		hmdb	HMDB40454;	;pmid	12045343;	;formula	C30H46O3;	;reaxys	8524714
chebi:104141				2-[[5-(ethoxymethyl)-2-methyl-4-pyrimidinyl]amino]-1-(5-methoxy-1,2-dimethyl-3-indolyl)ethanone		C21H26N4O3	CCOCC1=CN=C(N=C1NCC(=O)C2=C(N(C3=C2C=C(C=C3)OC)C)C)C	HUYQSJDFPUAWJV-UHFFFAOYSA-N	InChI=1S/C21H26N4O3/c1-6-28-12-15-10-22-14(3)24-21(15)23-11-19(26)20-13(2)25(4)18-8-7-16(27-5)9-17(18)20/h7-10H,6,11-12H2,1-5H3,(H,22,23,24)	382.457				lincs	LSM-15500;	;formula	C21H26N4O3
chebi:86696				lignin cw compound-166		InChI=1S/C17H20O6/c1-21-14-8-3-11(9-15(14)22-2)17(20)16(10-18)23-13-6-4-12(19)5-7-13/h3-9,16-20H,10H2,1-2H3	C17H20O6	COC=1C=CC(=CC1OC)C(C(CO)OC2=CC=C(C=C2)O)O	320.12598835999995	AXRPLXZBGWIWIJ-UHFFFAOYSA-N				formula	C17H20O6
chebi:65041				dihydrochanoclavine-I aldehyde		256.34280	CN[C@@H]1Cc2c[nH]c3cccc([C@H]1CC(C)C=O)c23	FZMIVISXXWRICN-SKNXHYNKSA-N	InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-5,8-10,13,15,17-18H,6-7H2,1-2H3/t10?,13-,15-/m1/s1	2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]propanal	C16H20N2O		chebi:17478		formula	C16H20N2O
chebi:92969				LSM-3233		OIGHTPDWPMLMGT-UHFFFAOYSA-N	C15H18N2	226.317	InChI=1S/C15H18N2/c1-2-7-14-12(5-1)13-6-3-4-11-10-16-8-9-17(14)15(11)13/h3-4,6,16H,1-2,5,7-10H2	C1CCC2=C(C1)C3=C4N2CCNCC4=CC=C3				lincs	LSM-3233;	;formula	C15H18N2
chebi:108237				1-(4-methyl-2-oxo-1-benzopyran-7-yl)-3-(2-pyridinylmethyl)thiourea		CC1=CC(=O)OC2=C1C=CC(=C2)NC(=S)NCC3=CC=CC=N3	IGKRBWTWRQNUEN-UHFFFAOYSA-N	325.387	InChI=1S/C17H15N3O2S/c1-11-8-16(21)22-15-9-12(5-6-14(11)15)20-17(23)19-10-13-4-2-3-7-18-13/h2-9H,10H2,1H3,(H2,19,20,23)	C17H15N3O2S				lincs	LSM-19614;	;formula	C17H15N3O2S
chebi:129163				1-[(1R)-1'-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		469.555	InChI=1S/C24H27N3O5S/c1-16(29)27-15-24(13-26(14-24)33(30,31)18-7-5-4-6-8-18)22-19-10-9-17(32-3)11-20(19)25(2)23(22)21(27)12-28/h4-11,21,28H,12-15H2,1-3H3/t21-/m0/s1	XBXLWFPLHJOTBB-NRFANRHFSA-N	CC(=O)N1CC2(CN(C2)S(=O)(=O)C3=CC=CC=C3)C4=C([C@@H]1CO)N(C5=C4C=CC(=C5)OC)C	C24H27N3O5S				lincs	LSM-40714;	;formula	C24H27N3O5S
chebi:33463				diphosphonate(1-)		InChI=1S/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/p-1	XQRLCLUYWUNEEH-UHFFFAOYSA-M	[(OH)P(H)(O)OP(H)(O)2](-)	[H]P(O)(=O)OP([H])([O-])=O	HP2H2O5(-)	144.96834	H3O5P2	hydrogen diphosphonate				formula	H3O5P2
chebi:109212				2-(2,4-dioxo-3-thiazolidinyl)-N-[4-(4-morpholinyl)phenyl]acetamide		335.380	C1COCCN1C2=CC=C(C=C2)NC(=O)CN3C(=O)CSC3=O	OEBSTKZXMDTFCT-UHFFFAOYSA-N	InChI=1S/C15H17N3O4S/c19-13(9-18-14(20)10-23-15(18)21)16-11-1-3-12(4-2-11)17-5-7-22-8-6-17/h1-4H,5-10H2,(H,16,19)	C15H17N3O4S				lincs	LSM-20609;	;formula	C15H17N3O4S
chebi:69125				3alpha,6alpha-epoxy-4beta,5beta,27-trihydroxy-1-oxowitha-24-enolide		488.61300	(3alpha,4beta,5beta,6alpha,22R)-4,5,27-trihydroxy-3,6:22,26-diepoxyergost-24-ene-1,26-dione	YXNFYOIERQXPKC-UXAIKDGVSA-N	C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@H]5CC(=O)[C@](C)([C@H]3CC[C@]12C)[C@@]4(O)[C@H]5O)[C@H]1CC(C)=C(CO)C(=O)O1	InChI=1S/C28H40O7/c1-13-9-20(35-25(32)16(13)12-29)14(2)17-5-6-18-15-10-23-28(33)24(31)21(34-23)11-22(30)27(28,4)19(15)7-8-26(17,18)3/h14-15,17-21,23-24,29,31,33H,5-12H2,1-4H3/t14-,15-,17+,18-,19-,20+,21+,23-,24-,26+,27-,28-/m0/s1	C28H40O7		chebi:15734	chebi:35681	chebi:74716	chebi:18946	chebi:37407		reaxys	9175056;	;formula	C28H40O7;	;pmid	22098611
chebi:37714				D-fructopyranose		OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1	D-fructopyranose	180.15588	C6H12O6	LKDRXBCSQODPBY-VRPWFDPXSA-N		chebi:59780	chebi:15824	chebi:28614		beilstein	1907319;	;gmelin	102547;	;pmid	9506998	19136981;	;formula	C6H12O6;	;reaxys	1907319
chebi:133636		chebi:89987		1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine		PC(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	GPC(P-16:0/22:6)	1-(1-Enyl-palmitoyl)-2-docosahexaenoyl-sn-glycero-3-phosphocholine	790.105	QICWUUGBNFIZAZ-KMPUTSBYSA-N	1-[(1Z)-hexadecenyl]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine	PC(P-16:0/22:6)	PC(16:0p/22:6)	1-(1-enyl-palmitoyl)-2-docosahexaenoyl-GPC (P-16:0/22:6)	C46H80NO7P	InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,38,41,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,29-27-,35-33-,41-38-/t45-/m1/s1	(2R)-2-{[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy}-3-{[(1Z)-hexadec-1-en-1-yl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	[C@@H](OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(CO/C=C\\CCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-]	1-(1-enyl-palmitoyl)-2-docosahexaenoyl-GPC		chebi:132590	chebi:77286		hmdb	HMDB11229;	;pmid	24023812;	;formula	C46H80NO7P;	;lipid_maps_instance	LMGP01030015
chebi:57968				UDP-N-acetylmuramoyl-L-alanyl-D-glutamate(4-)		InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/p-4/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27?/m0/s1	UDP-N-acetylmuramoyl-L-alanyl-D-glutamate tetraanion	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC([O-])=O)C([O-])=O	875.57650	C28H39N5O23P2	OJZCATPXPWFLHF-DNMPHPEFSA-J	uridine 5'-(3-{2-acetamido-2-deoxy-3-O-[(2R)-1-{[(2S)-1-D-glutamato-1-oxopropan-2-yl]amino}-1-oxopropan-2-yl]-D-glucopyranosyl} diphosphate)				formula	C28H39N5O23P2
chebi:71342				beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc		beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc	N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	NTQYKWMQLCGKKJ-OVCREZTJSA-N	GlcNAcb1-6(GlcNAcb1-3)Galb1-4GlcNAcb	GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta	C30H51N3O21	789.73340	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O	InChI=1S/C30H51N3O21/c1-8(37)31-15-23(45)25(13(6-36)49-27(15)47)53-30-24(46)26(54-29-17(33-10(3)39)22(44)19(41)12(5-35)51-29)20(42)14(52-30)7-48-28-16(32-9(2)38)21(43)18(40)11(4-34)50-28/h11-30,34-36,40-47H,4-7H2,1-3H3,(H,31,37)(H,32,38)(H,33,39)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26+,27-,28-,29+,30+/m1/s1				pmid	19443021	25568069;	;formula	C30H51N3O21
chebi:57850				3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-D-galactosamine(1-)		CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O	2-acetamido-2-deoxy-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronate	4-deoxy-beta-D-gluc-4-enuronosyl-(1->3)-N-acetyl-D-galactosamine	C14H20NO11	DLGJWSVWTWEWBJ-ZTVLJYEESA-M	3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-D-galactosamine anion	378.30870	InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-1/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1		chebi:63551	chebi:35757		formula	C14H20NO11
chebi:16459		chebi:14749	chebi:7979	chebi:25887		pentanamide		n-valeramide	pentanamide	101.14690	C5H11NO	InChI=1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)	IPWFJLQDVFKJDU-UHFFFAOYSA-N	Pentanamide	CCCCC(N)=O	Valeramide		chebi:29347		kegg	C01842;	;formula	C5H11NO;	;lipid_maps_instance	LMFA08010002;	;cas	626-97-1;	;reaxys	1740792;	;pmid	24938779;	;metacyc	CPD-586
chebi:128843				4-(dimethylamino)-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		592.694	BJJGXPXCVKSWPC-WENCSYSZSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	C31H43F3N4O4	InChI=1S/C31H43F3N4O4/c1-21-17-38(22(2)20-39)30(41)16-24-15-26(35-29(40)7-6-14-36(3)4)12-13-27(24)42-28(21)19-37(5)18-23-8-10-25(11-9-23)31(32,33)34/h8-13,15,21-22,28,39H,6-7,14,16-20H2,1-5H3,(H,35,40)/t21-,22+,28+/m1/s1				lincs	LSM-40395;	;formula	C31H43F3N4O4
chebi:122548				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3CCOCC3)C)OC)C	InChI=1S/C27H43N3O5/c1-6-7-26(31)28-22-8-9-23-24(14-22)35-18-20(3)30(16-21-10-12-34-13-11-21)15-19(2)25(33-5)17-29(4)27(23)32/h8-9,14,19-21,25H,6-7,10-13,15-18H2,1-5H3,(H,28,31)/t19-,20+,25+/m0/s1	NJXMLEPFNXRBQS-WZOHSFFVSA-N	C27H43N3O5	489.648		chebi:24995		lincs	LSM-33991;	;formula	C27H43N3O5
chebi:19508				2-chloroethyl methanesulfonate		2-chloroethyl methanesulfonate	CB1506		chebi:25223		formula	
chebi:112400				2-[[3-(2,4-difluorophenyl)-4-oxo-2-quinazolinyl]thio]-N-(2,3-dihydro-1H-inden-5-yl)acetamide		C25H19F2N3O2S	InChI=1S/C25H19F2N3O2S/c26-17-9-11-22(20(27)13-17)30-24(32)19-6-1-2-7-21(19)29-25(30)33-14-23(31)28-18-10-8-15-4-3-5-16(15)12-18/h1-2,6-13H,3-5,14H2,(H,28,31)	463.501	XDHLOZVUUYVELM-UHFFFAOYSA-N	C1CC2=C(C1)C=C(C=C2)NC(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=C(C=C(C=C5)F)F				lincs	LSM-23812;	;formula	C25H19F2N3O2S
chebi:73899				Gly-Gly-Ala		C7H13N3O4	glycylglycyl-L-alanine	CCQOOWAONKGYKQ-BYPYZUCNSA-N	Gly-Gly-L-Ala	203.19580	InChI=1S/C7H13N3O4/c1-4(7(13)14)10-6(12)3-9-5(11)2-8/h4H,2-3,8H2,1H3,(H,9,11)(H,10,12)(H,13,14)/t4-/m0/s1	C[C@H](NC(=O)CNC(=O)CN)C(O)=O	glycylglycylalanine	GGA		chebi:47923		cas	19729-30-7;	;reaxys	1728498;	;formula	C7H13N3O4
chebi:99000				LSM-10379		C28H36N4O4	InChI=1S/C28H36N4O4/c1-2-13-29-28(36)32-23-17-31-22(9-6-10-24(31)34)26(32)25(21(23)18-33)27(35)30-14-11-20(12-15-30)16-19-7-4-3-5-8-19/h3-10,20-21,23,25-26,33H,2,11-18H2,1H3,(H,29,36)/t21-,23-,25+,26+/m0/s1	492.611	VALQRGDBSGWYJJ-AAOIWRJWSA-N	CCCNC(=O)N1[C@H]2CN3C(=O)C=CC=C3[C@@H]1[C@@H]([C@H]2CO)C(=O)N4CCC(CC4)CC5=CC=CC=C5				lincs	LSM-10379;	;formula	C28H36N4O4
chebi:82041				Spinetoram		CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC2C[C@H]3CC[C@@H]4[C@@H](C=C5C4CC(=O)O[C@@H](CC)CCC[C@H](O[C@H]4CC[C@@H]([C@@H](C)O4)N(C)C)[C@@H](C)C5=O)[C@@H]3C2)[C@@H]1OC	GOENIMGKWNZVDA-OAMCMWGQSA-N	C42H69NO10	747.99800	InChI=1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3/t23-,24-,25+,26-,27+,28?,29-,30-,31-,32?,34+,35+,37+,39+,40-,41-,42+/m1/s1				cas	187166-40-1;	;kegg	C18894;	;formula	C42H69NO10
chebi:31306				Bronopol		OCC(Br)(CO)[N+]([O-])=O	C3H6BrNO4	Bronopol	InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2	LVDKZNITIUWNER-UHFFFAOYSA-N	199.988				cas	52-51-7;	;kegg	D01577	C13034;	;formula	C3H6BrNO4
chebi:30820		chebi:19756	chebi:1260		2-oxostearic acid		JUCAMRNDACLKGY-UHFFFAOYSA-N	InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h2-16H2,1H3,(H,20,21)	C18H34O3	2-oxostearic acid	2-Oxooctadecanoic acid	2-oxooctadecanoic acid	CCCCCCCCCCCCCCCCC(=O)C(O)=O	298.46076	2-Oxostearate		chebi:35910		beilstein	1789750;	;kegg	C00869;	;formula	C18H34O3;	;lipid_maps_instance	LMFA01060119
chebi:78371				1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine(1-)		1-O-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine(1-)	C29H57NO9P	594.73850	GWFNYULHWQKAID-HHHXNRCGSA-M	1-O-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine	(9R)-9-[(hexadecyloxy)methyl]-2,2-dimethyl-6-oxido-11-oxo-5,7,10-trioxa-2-azonia-6-phosphapentadecan-15-oate 6-oxide	InChI=1S/C29H58NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-36-25-27(39-29(33)21-19-20-28(31)32)26-38-40(34,35)37-24-22-30(2,3)4/h27H,5-26H2,1-4H3,(H-,31,32,34,35)/p-1/t27-/m1/s1	CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC([O-])=O		chebi:62643	chebi:35757		pmid	7673213;	;formula	C29H57NO9P
chebi:72321				(11)C-choline chloride		InChI=1S/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1/i1-1;	Choline chloride C-11	138.62400	C5H14ClNO	SGMZJAMFUVOLNK-ULWFUOSBSA-M	[N-methyl-(11)C]choline chloride	2-hydroxy-N,N-dimethyl-N-((11)C)methylethanaminium chloride	Choline chloride C11	[Cl-].C[N+](C)([11CH3])CCO				cas	87591-54-6;	;reaxys	21823810;	;formula	C5H14ClNO
chebi:66784				Protoxylocarpin E		VLHOBEFYZZUNTQ-CHMNAIGGSA-N	616.78200	C35H52O9	InChI=1S/C35H52O9/c1-18(36)42-23-17-34(8)21(20-15-22(44-30(20)41-10)29(39)32(5,6)40)11-12-24(34)35(9)27(43-19(2)37)16-25-31(3,4)26(38)13-14-33(25,7)28(23)35/h12-14,20-23,25,27-30,39-40H,11,15-17H2,1-10H3/t20-,21-,22+,23+,25-,27+,28+,29+,30+,33-,34-,35+/m0/s1	[H][C@@]1(C[C@]([H])([C@H](OC)O1)[C@]1([H])CC=C2[C@@]1(C)C[C@@H](OC(C)=O)[C@@]1([H])[C@@]2(C)[C@@H](C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)OC(C)=O)[C@@H](O)C(C)(C)O				formula	C35H52O9
chebi:102284				N-[(2S,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-chlorobenzamide		C25H25ClF3N3O5	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4Cl)CC(=O)NCC(F)(F)F	539.932	InChI=1S/C25H25ClF3N3O5/c1-32-19-8-7-15(11-22(33)30-13-25(27,28)29)37-21(19)12-36-20-9-6-14(10-17(20)24(32)35)31-23(34)16-4-2-3-5-18(16)26/h2-6,9-10,15,19,21H,7-8,11-13H2,1H3,(H,30,33)(H,31,34)/t15-,19-,21+/m0/s1	KEGRQPVLAXHQPZ-PAXLWEDBSA-N				lincs	LSM-13637;	;formula	C25H25ClF3N3O5
chebi:108121				[1-[(6-chloro-2H-1-benzopyran-3-yl)methyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol		C1CN(CCC1(CCOC2=CC=CC=C2)CO)CC3=CC4=C(C=CC(=C4)Cl)OC3	InChI=1S/C24H28ClNO3/c25-21-6-7-23-20(15-21)14-19(17-29-23)16-26-11-8-24(18-27,9-12-26)10-13-28-22-4-2-1-3-5-22/h1-7,14-15,27H,8-13,16-18H2	C24H28ClNO3	VWDKYMHHRGVWMZ-UHFFFAOYSA-N	413.938				lincs	LSM-19498;	;formula	C24H28ClNO3
chebi:2783				Apodine		Apodine	COC(=O)C1=C2Nc3ccccc3[C@@]22CCN3CC[C@@H]4OC(=O)C[C@]4(C1)[C@@H]23	366.411	SXLKMYFJLWDXFU-ZEWNOJEFSA-N	C21H22N2O4	InChI=1S/C21H22N2O4/c1-26-18(25)12-10-20-11-16(24)27-15(20)6-8-23-9-7-21(19(20)23)13-4-2-3-5-14(13)22-17(12)21/h2-5,15,19,22H,6-11H2,1H3/t15-,19-,20-,21-/m0/s1				cas	57932-86-2;	;kegg	C09034;	;knapsack	C00001687;	;formula	C21H22N2O4
chebi:124077				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C30H45N3O6S	InChI=1S/C30H45N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h6-8,12-15,17,22-24,29,31,34H,9-11,16,18-21H2,1-5H3/t22-,23-,24-,29+/m1/s1	575.762	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	OJAAEAMCTGSNOQ-XTGAJNFRSA-N		chebi:24995		lincs	LSM-35519;	;formula	C30H45N3O6S
chebi:63303				dTDP-3-dehydro-6-deoxy-alpha-D-galactose(2-)		GTUIYEAZCHHLMA-FFPQXXRNSA-L	544.29780	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@H]1O	InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11+,13-,15-/m1/s1	thymidine 5'-{3-[6-deoxy-alpha-D-xylo-hexopyranosyl] diphosphate}	C16H22N2O15P2	dTDP-3-dehydro-6-deoxy-alpha-D-galactose				pmid	12740380;	;formula	C16H22N2O15P2
chebi:100277				1-(4-chlorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)OC[C@H]1C)C)OC)C	C27H35ClN4O5	531.045	FPIGUEAYUNMTQH-RHGYRFJNSA-N	InChI=1S/C27H35ClN4O5/c1-6-25(33)32-14-17(2)24(36-5)15-31(4)26(34)22-12-11-21(13-23(22)37-16-18(32)3)30-27(35)29-20-9-7-19(28)8-10-20/h7-13,17-18,24H,6,14-16H2,1-5H3,(H2,29,30,35)/t17-,18+,24-/m0/s1		chebi:24995		lincs	LSM-11652;	;formula	C27H35ClN4O5
chebi:73429				Asp-Leu-Leu-Gln		D-L-L-Q	InChI=1S/C21H37N5O8/c1-10(2)7-14(25-18(30)12(22)9-17(28)29)20(32)26-15(8-11(3)4)19(31)24-13(21(33)34)5-6-16(23)27/h10-15H,5-9,22H2,1-4H3,(H2,23,27)(H,24,31)(H,25,30)(H,26,32)(H,28,29)(H,33,34)/t12-,13-,14-,15-/m0/s1	487.54720	DLLQ	CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O	L-alpha-aspartyl-L-leucyl-L-leucyl-L-glutamine	JTRDJYIZIKCIRC-AJNGGQMLSA-N	L-Asp-L-Leu-L-Leu-L-Gln	C21H37N5O8		chebi:48030		formula	C21H37N5O8
chebi:70185				Tuberatolide A		HPYAKDUQYJHSJJ-LEHPZIBWSA-N	InChI=1S/C18H26O3/c1-13(2)7-5-10-16-12-17(21-18(16)20)11-14(3)8-6-9-15(4)19/h7-8,12,17H,5-6,9-11H2,1-4H3/b14-8+/t17-/m1/s1	290.39720	CC(=O)CC\\C=C(/C)C[C@H]1OC(=O)C(CCC=C(C)C)=C1	C18H26O3	(2R)-2-[(E)-2-methyl-6-oxohept-2-enyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one		chebi:49193		pmid	21142112;	;formula	C18H26O3
chebi:65136				(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid		AVKOENOBFIYBSA-WMPRHZDHSA-N	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(O)=O	InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-,19-18-	Docosapentaenoic acid (22n-6)	(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid	C22H34O2	330.50420	all-cis-docosa-4,7,10,13,16-pentaenoic acid	C22:5n-6,9,12,15,18	22:5(4Z,7Z,10Z,13Z,16Z)	4Z,7Z,10Z,13Z,16Z-docosapentaenoic acid	(All-Z)-4,7,10,13,16-docosapentaenoic acid		chebi:61204		hmdb	HMDB01976	HMDB13123;	;formula	C22H34O2;	;lipid_maps_instance	LMFA04000064;	;cas	25448-00-4	25182-74-5;	;reaxys	1715090;	;pmid	17291553	14643447
chebi:101973				2-[(3S,6aS,8S,10aS)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-thiazolyl)acetamide		C1C[C@H]2[C@@H](COC[C@H](CN2CC3=CC(=CC(=C3)F)F)O)O[C@@H]1CC(=O)NC4=NC=CS4	HLMLEGKKEQKEEG-CADBVGFASA-N	453.505	InChI=1S/C21H25F2N3O4S/c22-14-5-13(6-15(23)7-14)9-26-10-16(27)11-29-12-19-18(26)2-1-17(30-19)8-20(28)25-21-24-3-4-31-21/h3-7,16-19,27H,1-2,8-12H2,(H,24,25,28)/t16-,17-,18-,19+/m0/s1	C21H25F2N3O4S				lincs	LSM-13334;	;formula	C21H25F2N3O4S
chebi:115376				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		JAZMVIWKDLKWHZ-WZOHSFFVSA-N	C27H38N4O4	482.616	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CC=NC=C3)C)OC)C	InChI=1S/C27H38N4O4/c1-6-7-26(32)29-22-8-9-23-24(14-22)35-18-20(3)31(16-21-10-12-28-13-11-21)15-19(2)25(34-5)17-30(4)27(23)33/h8-14,19-20,25H,6-7,15-18H2,1-5H3,(H,29,32)/t19-,20+,25+/m0/s1		chebi:24995		lincs	LSM-26833;	;formula	C27H38N4O4
chebi:99280				N-[(1S,3S,4aR,9aS)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC(=CC=C5)F	468.518	OPNBGVGHIKRRPP-PYTYSOFPSA-N	InChI=1S/C26H29FN2O5/c27-17-6-1-3-15(9-17)13-28-24(31)12-19-11-21-20-10-18(29-26(32)16-4-2-5-16)7-8-22(20)34-25(21)23(14-30)33-19/h1,3,6-10,16,19,21,23,25,30H,2,4-5,11-14H2,(H,28,31)(H,29,32)/t19-,21+,23-,25-/m0/s1	C26H29FN2O5				lincs	LSM-10659;	;formula	C26H29FN2O5
chebi:101819				N-[(2R,4aS,12aS)-5-methyl-2-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]ethanesulfonamide		494.606	C23H34N4O6S	InChI=1S/C23H34N4O6S/c1-4-34(30,31)24-16-5-8-20-18(13-16)23(29)26(3)19-7-6-17(33-21(19)15-32-20)14-22(28)27-11-9-25(2)10-12-27/h5,8,13,17,19,21,24H,4,6-7,9-12,14-15H2,1-3H3/t17-,19+,21-/m1/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@@H](O3)CC(=O)N4CCN(CC4)C)N(C2=O)C	RRCKKFPVDDPSKT-SLYNCCJLSA-N		chebi:35358		lincs	LSM-13181;	;formula	C23H34N4O6S
chebi:29901				iodine dioxide		O=[I]=O	WXDJHDMIIZKXSK-UHFFFAOYSA-N	IO2(.)	iodine dioxide	OIO	[IO2](.)	InChI=1S/IO2/c2-1-3	158.90327	(OIO)(.)	dioxidoiodine(.)	IO2				cas	13494-92-3;	;gmelin	404604;	;formula	IO2
chebi:118585				N-(cyclopropylmethyl)-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(1-methyl-4-imidazolyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		CN1C=C(N=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3CC3	InChI=1S/C16H24N4O5S/c1-20-8-16(18-10-20)26(23,24)19-13-5-4-12(25-14(13)9-21)6-15(22)17-7-11-2-3-11/h4-5,8,10-14,19,21H,2-3,6-7,9H2,1H3,(H,17,22)/t12-,13+,14-/m1/s1	JWTJGHMNSRUWKB-HZSPNIEDSA-N	384.452	C16H24N4O5S				lincs	LSM-30034;	;formula	C16H24N4O5S
chebi:130922				[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-[2-(3-pyridinyl)ethynyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone		C27H31N3O2	InChI=1S/C27H31N3O2/c1-29-24-12-11-19(9-10-20-6-5-14-28-17-20)16-23(24)26-22(25(29)18-31)13-15-30(26)27(32)21-7-3-2-4-8-21/h5-6,11-12,14,16-17,21-22,25-26,31H,2-4,7-8,13,15,18H2,1H3/t22-,25+,26-/m0/s1	429.555	RJPOOYBWNWFNOM-DFCKQENNSA-N	CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C#CC4=CN=CC=C4)C(=O)C5CCCCC5)CO				lincs	LSM-42470;	;formula	C27H31N3O2
chebi:18000		chebi:13816	chebi:13860	chebi:2802	chebi:22615	chebi:2861		aralkylamine		Aralkylamine	Arylalkylamine	arylalkylamine	aralkylamines				kegg	C01890;	;formula	
chebi:34871				N-hydroxynaphthalen-1-amine		InChI=1S/C10H9NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H	1-hydroxyaminonaphthalene	N-1-naphthylhydroxylamine	CWFINLADSFPMHF-UHFFFAOYSA-N	C10H9NO	alpha-naphthylhydroxylamine	N-hydroxynaphthalen-1-amine	159.18460	1-Naphthylhydroxylamine	ONc1cccc2ccccc12	N-hydroxy-1-naphthalenamine	N-Hydroxy-1-aminonaphthalene	N-hydroxy-1-naphthylamine				beilstein	2638939;	;cas	607-30-7;	;kegg	C14789;	;formula	C10H9NO
chebi:94716				LSM-5781		C28H26N4O3	XTGJCWHCHWNXSE-WQGXBGQBSA-N	466.532	C[C@]12C[C@H]([C@H]([C@H](O1)N3C4=CC=CC=C4C5=C6CNC(=O)C6=C7C8=CC=CC=C8N2C7=C53)OC)NC	InChI=1S/C28H26N4O3/c1-28-12-17(29-2)25(34-3)27(35-28)31-18-10-6-4-8-14(18)20-16-13-30-26(33)22(16)21-15-9-5-7-11-19(15)32(28)24(21)23(20)31/h4-11,17,25,27,29H,12-13H2,1-3H3,(H,30,33)/t17-,25-,27+,28-/m1/s1				lincs	LSM-5781;	;formula	C28H26N4O3
chebi:74629				Ins-1-P-Cer D 44:0(1-)		inositol-P-ceramide D 44:0(1-)	O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C(O)[*]	IPC-D 44:0(1-)	C50H99NO14P		chebi:74598		formula	C50H99NO14P
chebi:76025				poly[d(T)].poly[d(A)].poly[d(T)]		C60H82N18O41P6.(C10H13N2O7P)n.(C10H13N2O7P)n.(C10H12N5O5P)n	2818.82460				pmid	7509814;	;formula	C60H82N18O41P6.(C10H13N2O7P)n.(C10H13N2O7P)n.(C10H12N5O5P)n
chebi:22273				aglyconylcobinamide		aglyconylcobinamide		chebi:23390		formula	
chebi:5279				gartanin		396.43310	C23H24O6	1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one	1,3,5,8-Tetrahydroxy-2,4-diprenylxanthone	InChI=1S/C23H24O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-6,9-10,24-27H,7-8H2,1-4H3	OJXQLGQIDIPMTE-UHFFFAOYSA-N	CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O		chebi:51149		kegg	C10063;	;hmdb	HMDB30700;	;formula	C23H24O6;	;cas	33390-42-0;	;patent	CN101869559;	;pmid	18464091	24509722	23682785;	;knapsack	C00002951;	;reaxys	1357259
chebi:67274				lysophosphatidylethanolamine zwitterion		213.12560	monoacyl-sn-glycero-3-phosphoethanolamine	[H][C@@](CO[*])(COP([O-])(=O)OCC[NH3+])O[*]	C5H12NO6PR2		chebi:78201		formula	C5H12NO6PR2
chebi:110089				3-[[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		491.580	C28H33N3O5	InChI=1S/C28H33N3O5/c1-18-14-31(19(2)17-32)27(33)24-12-21(10-9-20-7-8-20)13-29-26(24)36-25(18)16-30(3)15-22-5-4-6-23(11-22)28(34)35/h4-6,11-13,18-20,25,32H,7-8,14-17H2,1-3H3,(H,34,35)/t18-,19-,25-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CC3)O[C@@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)[C@H](C)CO	UQQOYFSIYPJILQ-MPCDZSKCSA-N		chebi:22723		lincs	LSM-21516;	;formula	C28H33N3O5
chebi:108102				4-[[[5-[(4-chloro-3,5-dimethyl-1-pyrazolyl)methyl]-2-furanyl]-oxomethyl]amino]benzoic acid propan-2-yl ester		C21H22ClN3O4	InChI=1S/C21H22ClN3O4/c1-12(2)28-21(27)15-5-7-16(8-6-15)23-20(26)18-10-9-17(29-18)11-25-14(4)19(22)13(3)24-25/h5-10,12H,11H2,1-4H3,(H,23,26)	CC1=C(C(=NN1CC2=CC=C(O2)C(=O)NC3=CC=C(C=C3)C(=O)OC(C)C)C)Cl	415.871	IYBQADCFOWHEEK-UHFFFAOYSA-N				lincs	LSM-19479;	;formula	C21H22ClN3O4
chebi:80895				plantaginin		448.37690	C21H20O11	VUGRLRAUZWGZJP-IAAKTDFRSA-N	OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(O)c2O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside	Scutellarein 7beta-D-glucopyranoside	InChI=1S/C21H20O11/c22-7-14-17(26)19(28)20(29)21(32-14)31-13-6-12-15(18(27)16(13)25)10(24)5-11(30-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21-/m1/s1				kegg	C17056;	;formula	C21H20O11;	;lipid_maps_instance	LMPK12111109;	;patent	CN1513862;	;pmid	2488968	10048707	18958424;	;knapsack	C00004220;	;reaxys	1360179
chebi:102582				2-[(2S,4aR,12aS)-8-[[(cyclopentylamino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclopropylmethyl)acetamide		CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4CCCC4)CC(=O)NCC5CC5	484.589	C26H36N4O5	InChI=1S/C26H36N4O5/c1-30-21-10-9-19(13-24(31)27-14-16-6-7-16)35-23(21)15-34-22-11-8-18(12-20(22)25(30)32)29-26(33)28-17-4-2-3-5-17/h8,11-12,16-17,19,21,23H,2-7,9-10,13-15H2,1H3,(H,27,31)(H2,28,29,33)/t19-,21+,23+/m0/s1	OPKRVFTXMKZUJR-XKCSPQBFSA-N		chebi:35618		lincs	LSM-13929;	;formula	C26H36N4O5
chebi:98932				LSM-10311		InChI=1S/C32H39N3O5/c1-22-18-35(23(2)20-36)31(37)29-12-8-7-11-28(29)27-10-6-5-9-25(27)21-40-30(22)19-34(3)32(38)33-17-24-13-15-26(39-4)16-14-24/h5-16,22-23,30,36H,17-21H2,1-4H3,(H,33,38)/t22-,23-,30-/m0/s1	545.670	BRMWAKMKOMKLLH-ZRLASMASSA-N	C32H39N3O5	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NCC4=CC=C(C=C4)OC)[C@@H](C)CO		chebi:51683		lincs	LSM-10311;	;formula	C32H39N3O5
chebi:50468				pyrrolidin-2-ylmethylamine		NCC1CCCN1	AUKXFNABVHIUAC-UHFFFAOYSA-N	2-pyrrolidinemethanamine	C5H12N2	100.16226	InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2	1-pyrrolidin-2-ylmethanamine				cas	57734-57-3;	;gmelin	325442;	;formula	C5H12N2
chebi:96380				2-fluoro-N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C22H32FN5O5S/c1-16-11-28(17(2)14-29)22(30)9-6-10-27-12-18(24-25-27)15-33-20(16)13-26(3)34(31,32)21-8-5-4-7-19(21)23/h4-5,7-8,12,16-17,20,29H,6,9-11,13-15H2,1-3H3/t16-,17+,20-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3F)N=N2)[C@@H](C)CO	C22H32FN5O5S	497.585	JYOVEVCXPRGJRX-FUHIMQAGSA-N		chebi:24995		lincs	LSM-7759;	;formula	C22H32FN5O5S
chebi:132016				17-HETE(1-)		17-hydroxy-(5Z,8Z,11Z,14Z)-icosatetraenoate	C20H31O3	C(CCC)(C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC([O-])=O)O	(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate	OPPIPPRXLIDJKN-JPURVOHMSA-M	(5Z,8Z,11Z,14Z)-17-hydroxyicosatetraenoate	InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/p-1/b5-3-,8-6-,11-9-,14-12-	(5Z,8Z,11Z,14Z)-17-hydroxyeicosatetraenoate	319.459	17-hydroxy-(5Z,8Z,11Z,14Z)-eicosatetraenoate	17-hydroxyarachidonate		chebi:131858		pmid	15041462;	;formula	C20H31O3
chebi:98500				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide		NURZYHIHZDJTSB-YIPBLFEHSA-N	C27H28N4O5	InChI=1S/C27H28N4O5/c32-16-24-27-22(13-20(35-24)14-25(33)30-15-19-3-1-2-8-29-19)21-12-18(4-5-23(21)36-27)31-26(34)11-17-6-9-28-10-7-17/h1-10,12,20,22,24,27,32H,11,13-16H2,(H,30,33)(H,31,34)/t20-,22+,24-,27-/m1/s1	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCC5=CC=CC=N5	488.536				lincs	LSM-9879;	;formula	C27H28N4O5
chebi:132534				1-O-(alk-1-enyl)-glycero-3-phosphoglycerol(1-)		C(OCC(COP(OCC(CO)O)(=O)[O-])O)=C*	270.050	C8H15O8PR		chebi:132536		formula	C8H15O8PR
chebi:81266				Cassiaside B2		COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(cc2c1)oc(C)cc3=O	920.81520	HFJDWELARBQGBQ-PFLZFKCOSA-N	InChI=1S/C39H52O25/c1-11-3-14(42)22-15(58-11)5-12-4-13(55-2)6-16(21(12)27(22)47)59-38-32(52)29(49)24(44)19(62-38)10-57-37-34(54)35(26(46)18(8-41)61-37)64-39-33(53)30(50)25(45)20(63-39)9-56-36-31(51)28(48)23(43)17(7-40)60-36/h3-6,17-20,23-26,28-41,43-54H,7-10H2,1-2H3/t17-,18-,19-,20-,23-,24-,25-,26-,28+,29+,30+,31-,32-,33-,34-,35+,36-,37-,38-,39+/m1/s1	C39H52O25				kegg	C17674;	;formula	C39H52O25
chebi:83768				2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate		286.34400	C13H18O5S	CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C	InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3	IRCMYGHHKLLGHV-UHFFFAOYSA-N	2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate		chebi:25223	chebi:25698		formula	C13H18O5S
chebi:94805				3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid		C15H9FN2O3	OOUGLTULBSNHNF-UHFFFAOYSA-N	InChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20)	284.243	C1=CC=C(C(=C1)C2=NC(=NO2)C3=CC(=CC=C3)C(=O)O)F				lincs	LSM-5991;	;formula	C15H9FN2O3
chebi:17165		chebi:12731	chebi:22004	chebi:8172		Photinus luciferin		BJGNCJDXODQBOB-SSDOTTSWSA-N	(S)-4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid	Firefly luciferin	(S)-4,5-dihydro-2-(6-hydroxybenzothiazol-2-yl)thiazole-4-carboxylic acid	(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid	Photinus luciferin	InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1	firefly luciferin	C11H8N2O3S2	[H][C@@]1(CSC(=N1)c1nc2ccc(O)cc2s1)C(O)=O	280.32490	(S)-4,5-Dihydro-2-(6-hydroxy-1,3-benzothiazol-2-yl)thiazole-4-carboxylic acid	(S)-4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid		chebi:48652	chebi:83991		cas	2591-17-5;	;kegg	C02740;	;gmelin	30484;	;formula	C11H8N2O3S2
chebi:123765				4-chloro-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		C28H33ClN4O5S	InChI=1S/C28H33ClN4O5S/c1-19-15-33(20(2)18-34)28(35)25-14-23(31-39(36,37)24-7-4-22(29)5-8-24)6-9-26(25)38-27(19)17-32(3)16-21-10-12-30-13-11-21/h4-14,19-20,27,31,34H,15-18H2,1-3H3/t19-,20-,27+/m0/s1	573.106	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	RTDBYDGQKCGXQZ-OWOAZTCBSA-N		chebi:35358		lincs	LSM-35207;	;formula	C28H33ClN4O5S
chebi:107346				4-[[[2,3-bis(2-pyridinyl)-6-quinoxalinyl]amino]-oxomethyl]-1-piperazinecarboxylic acid ethyl ester		NCMHKURODCFHNF-UHFFFAOYSA-N	483.523	InChI=1S/C26H25N7O3/c1-2-36-26(35)33-15-13-32(14-16-33)25(34)29-18-9-10-19-22(17-18)31-24(21-8-4-6-12-28-21)23(30-19)20-7-3-5-11-27-20/h3-12,17H,2,13-16H2,1H3,(H,29,34)	C26H25N7O3	CCOC(=O)N1CCN(CC1)C(=O)NC2=CC3=C(C=C2)N=C(C(=N3)C4=CC=CC=N4)C5=CC=CC=N5				lincs	LSM-18700;	;formula	C26H25N7O3
chebi:57559				alpha-D-xylose 1-phosphate(2-)		C5H9O8P	1-O-phosphono-alpha-D-xylopyranose	alpha-D-xylose 1-phosphate dianion	InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3+,4-,5-/m1/s1	alpha-D-xylopyranose 1-phosphate	O[C@@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O	ILXHFXFPPZGENN-KKQCNMDGSA-L	228.09390	alpha-D-xylose 1-phosphate				metacyc	CPD-490;	;formula	C5H9O8P
chebi:124536				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		GKNVWIZUYOTGAW-PFPZSTESSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	InChI=1S/C30H37N5O4/c1-21-17-35(22(2)20-36)29(37)16-24-15-26(33-30(38)32-25-7-5-4-6-8-25)9-10-27(24)39-28(21)19-34(3)18-23-11-13-31-14-12-23/h4-15,21-22,28,36H,16-20H2,1-3H3,(H2,32,33,38)/t21-,22+,28+/m0/s1	531.647	C30H37N5O4				lincs	LSM-35978;	;formula	C30H37N5O4
chebi:4762				Eflornithine hydrochloride		Ornidyl	Eflornithine hydrochloride	Eflornithine hydrochloride monohydrate	C6H12F2N2O2.HCl.H2O				cas	96020-91-6;	;kegg	D00829;	;formula	C6H12F2N2O2.HCl.H2O
chebi:61305				germacra-1(10),4,11(13)-trien-12-oic acid		234.33400	IBJVPIJUFFVDBS-JBMXZMKISA-N	germacrene acid	C15H22O2	2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid	C\\C1=C/CC\\C(C)=C\\C[C@@H](CC1)C(=C)C(O)=O	InChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/b11-5+,12-8+/t14-/m1/s1		chebi:25384		pmid	12011356;	;reaxys	8922511;	;formula	C15H22O2;	;metacyc	CPD-9413
chebi:32978				(R)-3-phenyllactic acid		O[C@H](Cc1ccccc1)C(O)=O	InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1	(R)-Phenyllactate	D-3-phenyllactic acid	(2R)-2-hydroxy-3-phenylpropanoic acid	C9H10O3	VOXXWSYKYCBWHO-MRVPVSSYSA-N	166.17390		chebi:25998	chebi:17893		cas	7326-19-4;	;beilstein	2209793;	;kegg	C05607;	;knapsack	C00000150;	;formula	C9H10O3
chebi:120675				5-[[2,5-dimethyl-1-(3-pyridinyl)-3-pyrrolyl]methylidene]-3-phenylimidazolidine-2,4-dione		VZMIMONWQGIZIP-UHFFFAOYSA-N	InChI=1S/C21H18N4O2/c1-14-11-16(15(2)24(14)18-9-6-10-22-13-18)12-19-20(26)25(21(27)23-19)17-7-4-3-5-8-17/h3-13H,1-2H3,(H,23,27)	C21H18N4O2	358.394	CC1=CC(=C(N1C2=CN=CC=C2)C)C=C3C(=O)N(C(=O)N3)C4=CC=CC=C4				lincs	LSM-32117;	;formula	C21H18N4O2
chebi:74118				2-hydroxytetracosanoyl-CoA(4-)		CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	RFMGUQJXIXHESC-YPMIVOHTSA-J	2-OH-C24:0-CoA(4-)	2-hydroxylignoceroyl-coenzyme A(4-)	2-hydroxytetracosanoyl-coenzyme A(4-)	2-hydroxytetracosanoyl-CoA	2-OH-tetracosanoyl-CoA(4-)	C45H78N7O18P3S	1130.12300	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxytetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(53)44(58)74-28-27-47-35(54)25-26-48-42(57)39(56)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-38(69-71(59,60)61)37(55)43(68-34)52-32-51-36-40(46)49-31-50-41(36)52/h31-34,37-39,43,53,55-56H,4-30H2,1-3H3,(H,47,54)(H,48,57)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t33?,34-,37-,38-,39+,43-/m1/s1	2-OH-lignoceroyl-CoA(4-)	2-hydroxy-C24:0-CoA(4-)	2-hydroxylignoceroyl-CoA(4-)		chebi:84948	chebi:77636		formula	C45H78N7O18P3S
chebi:38474				2,2-dimethyl-2,3-dihydro-1-benzofuran-7-ol		InChI=1S/C10H12O2/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5,11H,6H2,1-2H3	2,2-dimethyl-2,3-dihydro-1-benzofuran-7-ol	CC1(C)Cc2cccc(O)c2O1	Carbofuran phenol	C10H12O2	2,3-Dihydro-2,2-dimethyl-7-hydroxybenzofuran	WJGPNUBJBMCRQH-UHFFFAOYSA-N	2,3-Dihydro-2,2-dimethyl-7-benzofuranol	164.20108	Carbofuran 7-phenol				cas	1563-38-8;	;beilstein	1423768;	;formula	C10H12O2
chebi:8065				Phenindamine		CN1CCC2=C(C1)C(c1ccccc21)c1ccccc1	Phenindamine	261.362	InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3	C19H19N	ISFHAYSTHMVOJR-UHFFFAOYSA-N		chebi:37910		cas	82-88-2;	;kegg	C07790	D08353;	;formula	C19H19N
chebi:102988				LSM-14334		C37H46N4O4	InChI=1S/C37H46N4O4/c1-25-21-41(26(2)23-42)37(44)35-34(30-18-12-13-19-31(30)40(35)6)29-17-11-10-16-28(29)24-45-33(25)22-39(5)36(43)32(38(3)4)20-27-14-8-7-9-15-27/h7-19,25-26,32-33,42H,20-24H2,1-6H3/t25-,26+,32-,33-/m1/s1	UJZHWGMAKJZUOC-RZKQZDRJSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H](CC4=CC=CC=C4)N(C)C)C5=CC=CC=C5N2C)[C@@H](C)CO	610.787				lincs	LSM-14334;	;formula	C37H46N4O4
chebi:105388				4-[[[4-(9H-fluoren-9-yl)-1-piperazinyl]amino]methylidene]-3-hydroxy-1-cyclohexa-2,5-dienone		InChI=1S/C24H23N3O2/c28-18-10-9-17(23(29)15-18)16-25-27-13-11-26(12-14-27)24-21-7-3-1-5-19(21)20-6-2-4-8-22(20)24/h1-10,15-16,24-25,29H,11-14H2	C1CN(CCN1C2C3=CC=CC=C3C4=CC=CC=C24)NC=C5C=CC(=O)C=C5O	C24H23N3O2	ARMCUTFKLRDAAY-UHFFFAOYSA-N	385.459				lincs	LSM-16751;	;formula	C24H23N3O2
chebi:30807		chebi:35292		tetradecanoate		C14H27O2	C(CCCCCCCC)CCCCC([O-])=O	CH3-[CH2]12-COO(-)	n-tetradecan-1-oate	myristate	1-tetradecanecarboxylate	tetradecanoate	Tetradecanoate	227.364	TUNFSRHWOTWDNC-UHFFFAOYSA-M	tetradecoate	n-tetradecoate	InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1		chebi:78121	chebi:58954	chebi:57560		beilstein	3589340;	;gmelin	335122;	;kegg	C06424;	;reaxys	3589340;	;formula	C14H27O2
chebi:51311				bromoethene		INLLPKCGLOXCIV-UHFFFAOYSA-N	vinyl bromide	bromoethylene	BrC=C	Vinylbromid	bromure de vinyle	monobromoethylene	bromoethene	C2H3Br	1-bromoethylene	InChI=1S/C2H3Br/c1-2-3/h2H,1H2	106.94922				cas	593-60-2;	;beilstein	1361370;	;kegg	C19184;	;gmelin	25458;	;formula	C2H3Br
chebi:68913				cucurbitacin J 2-O-beta-D-glucopyranoside		XPEAYHKXEWXAKV-WOVCZDRSSA-N	(4R,9beta,16alpha,24R)-16,20,24,25-tetrahydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5-dien-2-yl beta-D-glucopyranoside	C36H54O13	694.80620	InChI=1S/C36H54O13/c1-31(2)16-9-10-21-33(5)13-18(38)28(36(8,47)23(40)12-22(39)32(3,4)46)34(33,6)14-24(41)35(21,7)17(16)11-19(29(31)45)48-30-27(44)26(43)25(42)20(15-37)49-30/h9,11,17-18,20-22,25-28,30,37-39,42-44,46-47H,10,12-15H2,1-8H3/t17-,18-,20-,21+,22-,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1	CC(C)(O)[C@H](O)CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C		chebi:22798		pmid	22044245;	;formula	C36H54O13;	;reaxys	9110253
chebi:32034				Potassium hydrogen tartrate		Potassium hydrogen tartrate	Potassium acid tartrate	C4H5O6.K	Potassium bitartrate				cas	868-14-4;	;kegg	D01561;	;formula	C4H5O6.K
chebi:73532				N(6)-(dimethylallyl)adenosine 5'-triphosphate(4-)		InChI=1S/C15H24N5O13P3/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(31-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,28,29)(H,16,17,18)(H2,23,24,25)/p-4/t9-,11-,12-,15-/m1/s1	isopentenyl-ATP(4-)	isopentenyladenosine-5'-triphosphate(4-)	571.26630	N(6)-(dimethylallyl)adenosine 5'-triphosphate	CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O	OPLVZTYVQUWKHB-SDBHATRESA-J	N-(3-methylbut-2-en-1-yl)-5'-O-({[(phosphonatooxy)phosphinato]oxy}phosphinato)adenosine	C15H20N5O13P3	N(6)-isopentenyladenosine 5'-triphosphate(4-)				metacyc	CPD-4201;	;formula	C15H20N5O13P3
chebi:37753				pseudooxynicotine		C10H14N2O	CNCCCC(=O)c1cccnc1	InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3	4-(methylamino)-1-(pyridin-3-yl)butan-1-one	SGDIDUFQYHRMPR-UHFFFAOYSA-N	4-(methylamino)-1-(3-pyridinyl)-1-butanone	4-(methylamino)-1-(3-pyridyl)-1-butanone	178.23104				hmdb	HMDB01240;	;formula	C10H14N2O;	;cas	2055-23-4;	;metacyc	CPD-14092;	;reaxys	132948;	;pmid	17464070	8512249	18203859	22267672	19060159	21637938
chebi:106711				N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		InChI=1S/C25H35N3O5S/c1-17-7-10-21(11-8-17)34(30,31)26-20-9-12-23-22(13-20)25(29)28(5)15-24(32-6)18(2)14-27(4)19(3)16-33-23/h7-13,18-19,24,26H,14-16H2,1-6H3/t18-,19+,24-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)C	VNWCVAVKLIIMGX-GLDPYIMESA-N	489.630	C25H35N3O5S		chebi:24995		lincs	LSM-18068;	;formula	C25H35N3O5S
chebi:96261				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (phenylmethyl) ester		473.566	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OCC3=CC=CC=C3)[C@@H](C)CO	C24H35N5O5	DLYGSNKXPRYVCA-DXIQSLLYSA-N	InChI=1S/C24H35N5O5/c1-18-13-28(19(2)15-30)23(31)10-7-11-29-21(12-25-26-29)17-33-22(18)14-27(3)24(32)34-16-20-8-5-4-6-9-20/h4-6,8-9,12,18-19,22,30H,7,10-11,13-17H2,1-3H3/t18-,19+,22+/m1/s1		chebi:24995		lincs	LSM-7640;	;formula	C24H35N5O5
chebi:58180				L-arogenate(1-)		1-[(2S)-2-azaniumyl-2-carboxylatoethyl]-4-hydroxycyclohexa-2,5-diene-1-carboxylate	L-arogenate anion	[NH3+][C@@H](CC1(C=CC(O)C=C1)C([O-])=O)C([O-])=O	226.20600	L-arogenate	C10H12NO5	InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p-1/t6?,7-,10?/m0/s1	MIEILDYWGANZNH-DSQUFTABSA-M		chebi:35693		formula	C10H12NO5
chebi:126174				LSM-37741		HFXWOQOWUWFQKI-GIWBLDEGSA-N	InChI=1S/C23H25FN2O2/c1-2-3-16-4-8-18(9-5-16)23-20-13-25(12-17-6-10-19(24)11-7-17)14-22(28)26(20)21(23)15-27/h2-11,20-21,23,27H,12-15H2,1H3/t20-,21+,23+/m1/s1	C23H25FN2O2	CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)CC4=CC=C(C=C4)F	380.456				lincs	LSM-37741;	;formula	C23H25FN2O2
chebi:120482				1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(phenylmethyl)urea		InChI=1S/C23H28N4O3/c1-26(2)11-12-27(23(29)24-15-17-7-5-4-6-8-17)16-19-13-18-14-20(30-3)9-10-21(18)25-22(19)28/h4-10,13-14H,11-12,15-16H2,1-3H3,(H,24,29)(H,25,28)	CN(C)CCN(CC1=CC2=C(C=CC(=C2)OC)NC1=O)C(=O)NCC3=CC=CC=C3	408.494	NBKAPISCVZMGEO-UHFFFAOYSA-N	C23H28N4O3				lincs	LSM-31925;	;formula	C23H28N4O3
chebi:125269				N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-(2-hydroxyphenyl)octanediamide		C23H27N3O5	425.478	DBZJTGSRCYJPTL-UHFFFAOYSA-N	InChI=1S/C23H27N3O5/c27-19-8-6-5-7-18(19)25-22(28)9-3-1-2-4-10-23(29)26-24-16-17-11-12-20-21(15-17)31-14-13-30-20/h5-8,11-12,15-16,27H,1-4,9-10,13-14H2,(H,25,28)(H,26,29)	C1COC2=C(O1)C=CC(=C2)C=NNC(=O)CCCCCCC(=O)NC3=CC=CC=C3O				lincs	LSM-36739;	;formula	C23H27N3O5
chebi:87582				(4E)-hept-4-en-2-one		112.16960	InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h4-5H,3,6H2,1-2H3/b5-4+	(4E)-hept-4-en-2-one	C7H12O	VQKIKHHXFHNXJT-SNAWJCMRSA-N	CC\\C=C\\CC(C)=O		chebi:51867		cas	36678-43-0;	;reaxys	2497435;	;formula	C7H12O
chebi:63209				2-hydroxy-dATP(3-)		2'-deoxyisoguanosine triphosphate(3-)	2'-deoxy-2-hydroxy-5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]adenosine	2-OH-dATP(3-)	InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-3/t4-,5+,6+/m0/s1	Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1	2'-deoxy-5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]-2-oxo-3-hydroadenosine	C10H13N5O13P3	UOACBPRDWRDEHJ-KVQBGUIXSA-K	2-HO-dATP(3-)	504.15720	2'-deoxy-2-hydroxyadenosine triphosphate(3-)	d(isoGTP)(3-)				pmid	11756418	10373420;	;formula	C10H13N5O13P3
chebi:112166				N-(1-ethyl-2-oxo-6-benzo[cd]indolyl)benzamide		CCN1C2=C3C(=C(C=C2)NC(=O)C4=CC=CC=C4)C=CC=C3C1=O	316.354	InChI=1S/C20H16N2O2/c1-2-22-17-12-11-16(21-19(23)13-7-4-3-5-8-13)14-9-6-10-15(18(14)17)20(22)24/h3-12H,2H2,1H3,(H,21,23)	WMFSFQHOPQOZTF-UHFFFAOYSA-N	C20H16N2O2				lincs	LSM-23578;	;formula	C20H16N2O2
chebi:111727				N-[[(2S,3S)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide		NGTZGERAXWJDKM-AUSJPIAWSA-N	InChI=1S/C23H34N4O6S/c1-14-11-27(15(2)13-28)23(29)18-9-8-10-19(25(5)6)21(18)32-20(14)12-26(7)34(30,31)22-16(3)24-33-17(22)4/h8-10,14-15,20,28H,11-13H2,1-7H3/t14-,15-,20+/m0/s1	494.606	C23H34N4O6S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO		chebi:23665		lincs	LSM-23141;	;formula	C23H34N4O6S
chebi:119204				LSM-30653		IXIIOBNDFUZJEW-NDIVSWGXSA-N	InChI=1S/C33H39N3O5S/c1-22-12-6-11-17-30(22)42(39,40)34(4)19-29-23(2)18-36(24(3)20-37)33(38)32-31(26-14-8-7-13-25(26)21-41-29)27-15-9-10-16-28(27)35(32)5/h6-17,23-24,29,37H,18-21H2,1-5H3/t23-,24-,29+/m0/s1	589.747	C33H39N3O5S	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4C)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-30653;	;formula	C33H39N3O5S
chebi:75584				palmityl palmitate		palmitic acid, cetyl ester	hexadecyl palmitate	hexadecanyl hexadecanoate	CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC	hexadecanoic acid, hexadecyl ester	palmitic acid palmityl ester	InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3	cetyl palmitate	WE(16:0/16:0)	C32H64O2	PXDJXZJSCPSGGI-UHFFFAOYSA-N	n-hexadecyl hexadecanoate	n-hexadecanyl palmitate	480.84940		chebi:25835		pmid	4745521	2984172;	;wikipedia	Cetyl_palmitate;	;kegg	C13821	D08888;	;cba	535624;	;formula	C32H64O2;	;lipid_maps_instance	LMFA07010001;	;cas	540-10-3;	;patent	US3169099;	;metacyc	CPD-14317;	;reaxys	1805188
chebi:82482				Methyl acrylate		BAPJBEWLBFYGME-UHFFFAOYSA-N	COC(=O)C=C	InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3	C4H6O2	86.08920		chebi:51702		cas	96-33-3;	;kegg	C19443;	;formula	C4H6O2
chebi:94240				1'-ethyl-2'-spiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-indole]one		281.310	InChI=1S/C16H15N3O2/c1-2-19-13-9-5-3-7-11(13)16(15(19)20)18-17-12-8-4-6-10-14(12)21-16/h3-10,17-18H,2H2,1H3	C16H15N3O2	CCN1C2=CC=CC=C2C3(C1=O)NNC4=CC=CC=C4O3	LTQXESHHKQUOEG-UHFFFAOYSA-N				lincs	LSM-4863;	;formula	C16H15N3O2
chebi:52835				DY-776(1-)		811.98200	[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1	3-(3-carboxypropyl)-2-[5-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	C44H47N2O9S2	InChI=1S/C44H48N2O9S2/c1-6-46-38-28-40-35(27-34(38)30(2)29-43(46,3)4)32(25-39(55-40)31-15-9-7-10-16-31)17-11-8-12-18-41-44(5,22-13-19-42(47)48)36-26-33(57(52,53)54)20-21-37(36)45(41)23-14-24-56(49,50)51/h7-12,15-18,20-21,25-29H,6,13-14,19,22-24H2,1-5H3,(H2-,47,48,49,50,51,52,53,54)/p-1	UDUPAVSAWSACQJ-UHFFFAOYSA-M		chebi:33554		formula	C44H47N2O9S2
chebi:105305				6-[[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]methylidene]-2-prop-2-enyl-1-cyclohexa-2,4-dienone		InChI=1S/C14H16N4O/c1-4-6-12-7-5-8-13(14(12)19)9-15-18-10(2)16-17-11(18)3/h4-5,7-9,15H,1,6H2,2-3H3	C14H16N4O	CC1=NN=C(N1NC=C2C=CC=C(C2=O)CC=C)C	256.304	BBJGUIPAOJXGMN-UHFFFAOYSA-N				lincs	LSM-16668;	;formula	C14H16N4O
chebi:132776				1-oleoyl-2-isononadecanoyl-3-pentadecanoyl-sn-glycerol		(2R)-[(17-methyloctadecanoyl)oxy]-3-(pentadecanoyloxy)propyl (9Z)-octadec-9-enoate	861.413	1-[(9Z)-octadecenoyl]-2-(17-methyloctadecanoyl)-3-pentadecanoyl-sn-glycerol	InChI=1S/C55H104O6/c1-5-7-9-11-13-15-17-19-20-23-27-31-35-39-43-47-54(57)60-50-52(49-59-53(56)46-42-38-34-30-26-18-16-14-12-10-8-6-2)61-55(58)48-44-40-36-32-28-24-21-22-25-29-33-37-41-45-51(3)4/h19-20,51-52H,5-18,21-50H2,1-4H3/b20-19-/t52-/m0/s1	FDNIIQJHYMECQD-PTHIQAHCSA-N	O(C[C@@H](OC(CCCCCCCCCCCCCCCC(C)C)=O)COC(CCCCCCCCCCCCCC)=O)C(CCCCCCC/C=C\\CCCCCCCC)=O	TG(18:1/19:0Delta/15:0)	TAG(18:1/19:0Delta/15:0)	C55H104O6		chebi:64615	chebi:90302		pmid	23475189;	;formula	C55H104O6
chebi:50632				mononitronaphthalene		C10H7NO2				formula	C10H7NO2
chebi:119298				LSM-30747		BOHOTNADZNISIN-QFWOEDSFSA-N	C30H36N2O3	InChI=1S/C30H36N2O3/c1-22-17-32(23(2)20-33)30(34)28-16-10-9-15-27(28)26-14-8-7-13-25(26)21-35-29(22)19-31(3)18-24-11-5-4-6-12-24/h4-16,22-23,29,33H,17-21H2,1-3H3/t22-,23+,29+/m0/s1	472.620	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO				lincs	LSM-30747;	;formula	C30H36N2O3
chebi:106837				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		OJAAEAMCTGSNOQ-CHCBTGSZSA-N	C30H45N3O6S	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	575.762	InChI=1S/C30H45N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h6-8,12-15,17,22-24,29,31,34H,9-11,16,18-21H2,1-5H3/t22-,23-,24+,29+/m1/s1		chebi:24995		lincs	LSM-18192;	;formula	C30H45N3O6S
chebi:61544				5,5-dimethyl-3-[2-(tosyloxy)ethyl]dihydro-2(3H)-furanone		3-[2-(tosyloxy)ethyl]-5,5-dimethylbutyrolactone	LKJRANIILUHHJW-UHFFFAOYSA-N	5,5-dimethyl-3-[(tosyloxy)ethyl]dihydro-2(3H)-furanone	3-[2-(tosyloxy)ethyl]-5,5-dimethyldihydro-2(3H)-furanone	2-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl 4-methylbenzenesulfonate	InChI=1S/C15H20O5S/c1-11-4-6-13(7-5-11)21(17,18)19-9-8-12-10-15(2,3)20-14(12)16/h4-7,12H,8-10H2,1-3H3	Cc1ccc(cc1)S(=O)(=O)OCCC1CC(C)(C)OC1=O	312.38100	C15H20O5S		chebi:83351	chebi:22950		pmid	8075360;	;formula	C15H20O5S
chebi:27247				urocanate		urocanate	137.11618	3-(1H-imidazol-4-yl)prop-2-enoate	C6H5N2O2	InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1	[H]C(=C([H])c1c[nH]cn1)C([O-])=O	LOIYMIARKYCTBW-UHFFFAOYSA-M		chebi:38466		kegg	C00785;	;ecmdb	ECMDB21396;	;formula	C6H5N2O2;	;metacyc	UROCANATE
chebi:91558				LSM-1353		NFYYATWFXNPTRM-CLIGSAHWSA-N	C20H22N2O2	322.402	InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13?,15?,16+,17+,19-,20-/m0/s1	CN1C[C@@]2([C@H]3[C@H]1[C@@H]4C2CC([C@@]35C6=CC=CC=C6NC5=O)OC4)C=C				lincs	LSM-1353;	;formula	C20H22N2O2
chebi:17327		chebi:26121	chebi:14836	chebi:8193		phytol		(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol	(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-ol	C20H40O	InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1	phytol	trans-Phytol	BOTWFXYSPFMFNR-PYDDKJGSSA-N	Phytol	296.53100	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CO		chebi:77396		kegg	C01389;	;hmdb	HMDB02019;	;formula	C20H40O;	;lipid_maps_instance	LMPR0104010002;	;cas	150-86-7	7541-49-3;	;reaxys	7855349;	;pmid	24392173	17015885	24422895	24333358;	;knapsack	C00003467;	;metacyc	PHYTOL
chebi:83554				N(4)-aminopropylspermine		259.43460	C13H33N5	N,N,N'-tris(3-aminpropyl)butane-1,4-diamine	N(4)-(3-aminopropyl)spermine	InChI=1S/C13H33N5/c14-6-3-10-17-9-1-2-11-18(12-4-7-15)13-5-8-16/h17H,1-16H2	NCCCNCCCCN(CCCN)CCCN	UAGCUQRCYLGHHF-UHFFFAOYSA-N				pmid	24610711;	;formula	C13H33N5;	;reaxys	9937953
chebi:73766				2-[3-carboxylato-3-(trimethylammonio)propyl]-L-histidine		C[N+](C)(C)C(CCc1ncc(C[C@H](N)C(O)=O)[nH]1)C([O-])=O	CBQVLMCHMFGPMX-RGURZIINSA-N	4-{5-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl}-2-(trimethylazaniumyl)butanoate	298.33820	InChI=1S/C13H22N4O4/c1-17(2,3)10(13(20)21)4-5-11-15-7-8(16-11)6-9(14)12(18)19/h7,9-10H,4-6,14H2,1-3H3,(H2-,15,16,18,19,20,21)/t9-,10?/m0/s1	C13H22N4O4		chebi:84076	chebi:83822		hmdb	HMDB59617;	;formula	C13H22N4O4
chebi:106271				N-[[(2R,3S)-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		C27H34FN3O5	InChI=1S/C27H34FN3O5/c1-17-14-31(18(2)16-32)27(34)22-12-20(21-6-4-5-7-23(21)28)13-29-25(22)36-24(17)15-30(3)26(33)19-8-10-35-11-9-19/h4-7,12-13,17-19,24,32H,8-11,14-16H2,1-3H3/t17-,18+,24-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	499.575	OVFNTHNHZTZUMD-RHGYRFJNSA-N				lincs	LSM-17632;	;formula	C27H34FN3O5
chebi:65202				Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/26:0)(2-)		InChI=1S/C62H121NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(65)63-42(46(66)43(64)38-36-34-32-30-28-16-14-12-10-8-6-4-2)40-83-89(79,80)88-61-57(77)53(73)52(72)56(76)60(61)86-62-58(78)48(68)47(67)44(85-62)41-84-90(81,82)87-59-54(74)50(70)49(69)51(71)55(59)75/h42-44,46-62,64,66-78H,3-41H2,1-2H3,(H,63,65)(H,79,80)(H,81,82)/p-2/t42-,43?,44+,46-,47+,48-,49-,50-,51+,52+,53+,54+,55+,56-,57+,58-,59-,60+,61+,62?/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC	(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphinato)-D-mannopyranosyl]oxy}cyclohexyl phosphate	1340.54750	KMTRPPDJIYGURJ-JPCXLDSXSA-L	C62H119NO25P2		chebi:64992		formula	C62H119NO25P2
chebi:121637				N,N-diethyl-2-oxo-1H-benzo[cd]indole-6-sulfonamide		C15H16N2O3S	InChI=1S/C15H16N2O3S/c1-3-17(4-2)21(19,20)13-9-8-12-14-10(13)6-5-7-11(14)15(18)16-12/h5-9H,3-4H2,1-2H3,(H,16,18)	CCN(CC)S(=O)(=O)C1=C2C=CC=C3C2=C(C=C1)NC3=O	UJWZNRKOHUOUPL-UHFFFAOYSA-N	304.366				lincs	LSM-33080;	;formula	C15H16N2O3S
chebi:118413				1-[(2S,3R,6R)-6-[2-(4-cyclohexyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(3,4-dichlorophenyl)urea		UESSXGKYQCVSOE-NQSCKRDGSA-N	C1CCC(CC1)C2=CN(N=N2)CC[C@H]3CC[C@H]([C@H](O3)CO)NC(=O)NC4=CC(=C(C=C4)Cl)Cl	InChI=1S/C23H31Cl2N5O3/c24-18-8-6-16(12-19(18)25)26-23(32)27-20-9-7-17(33-22(20)14-31)10-11-30-13-21(28-29-30)15-4-2-1-3-5-15/h6,8,12-13,15,17,20,22,31H,1-5,7,9-11,14H2,(H2,26,27,32)/t17-,20-,22-/m1/s1	496.431	C23H31Cl2N5O3				lincs	LSM-29862;	;formula	C23H31Cl2N5O3
chebi:108013				4-[[3-cyano-4-methyl-6-(3-pyridinyl)-2-pyridinyl]thio]-3-oxobutanoic acid ethyl ester		InChI=1S/C18H17N3O3S/c1-3-24-17(23)8-14(22)11-25-18-15(9-19)12(2)7-16(21-18)13-5-4-6-20-10-13/h4-7,10H,3,8,11H2,1-2H3	355.413	C18H17N3O3S	ZGGPHJFSKBYSSY-UHFFFAOYSA-N	CCOC(=O)CC(=O)CSC1=C(C(=CC(=N1)C2=CN=CC=C2)C)C#N				lincs	LSM-19390;	;formula	C18H17N3O3S
chebi:121230				2-[4-(3-fluorophenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile		232.214	GAZRBGPPBOYNRU-UHFFFAOYSA-N	C11H9FN4O	InChI=1S/C11H9FN4O/c1-8-14-15(6-5-13)11(17)16(8)10-4-2-3-9(12)7-10/h2-4,7H,6H2,1H3	CC1=NN(C(=O)N1C2=CC(=CC=C2)F)CC#N				lincs	LSM-32673;	;formula	C11H9FN4O
chebi:72224				phosphatidylserine O-44:5(1-)		PS O-44:5	C50H89NO9P	phosphatidylserine(O-44:5)	PS(O-44:5)	879.2167	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C50H89NO9P
chebi:34305				2-tert-Butylphenol		InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3	2-tert-Butylphenol	C10H14O	WJQOZHYUIDYNHM-UHFFFAOYSA-N	150.218	CC(C)(C)c1ccccc1O				cas	88-18-6;	;kegg	C14130;	;formula	C10H14O
chebi:34392				4-Butoxyphenol		4-Butoxyphenol	C10H14O2	MBGGFXOXUIDRJD-UHFFFAOYSA-N	InChI=1S/C10H14O2/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,11H,2-3,8H2,1H3	CCCCOc1ccc(O)cc1	166.217		chebi:35618		cas	122-94-1;	;kegg	C14351;	;formula	C10H14O2
chebi:103391				1-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C28H48N4O5/c1-19(2)29-28(35)31(8)17-26-20(3)16-32(21(4)18-33)27(34)24-15-23(30(6)7)12-13-25(24)37-22(5)11-9-10-14-36-26/h12-13,15,19-22,26,33H,9-11,14,16-18H2,1-8H3,(H,29,35)/t20-,21+,22+,26+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	KNZOATPLJIEOET-QILISPFLSA-N	C28H48N4O5	520.706		chebi:24995		lincs	LSM-14735;	;formula	C28H48N4O5
chebi:98261				LSM-9640		C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC	C25H35N3O6	XYLRKRISJMFHFX-ORDMVQLLSA-N	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20-,21-,22+/m0/s1	473.563		chebi:24995		lincs	LSM-9640;	;formula	C25H35N3O6
chebi:111393				3-(1,5-dimethyl-3-pyrazolyl)-4-phenyl-1H-1,2,4-triazole-5-thione		C13H13N5S	CC1=CC(=NN1C)C2=NNC(=S)N2C3=CC=CC=C3	CZMJYYQHVSCJRX-UHFFFAOYSA-N	271.342	InChI=1S/C13H13N5S/c1-9-8-11(16-17(9)2)12-14-15-13(19)18(12)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,15,19)				lincs	LSM-22849;	;formula	C13H13N5S
chebi:108098				2-[4-[2-(4-chlorophenyl)ethylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione		C1C=CCC2C1C(=O)N(C2=O)C3=CC(=C(C=C3)NCCC4=CC=C(C=C4)Cl)[N+](=O)[O-]	425.866	C22H20ClN3O4	InChI=1S/C22H20ClN3O4/c23-15-7-5-14(6-8-15)11-12-24-19-10-9-16(13-20(19)26(29)30)25-21(27)17-3-1-2-4-18(17)22(25)28/h1-2,5-10,13,17-18,24H,3-4,11-12H2	ZLAMWOTWAMBKOV-UHFFFAOYSA-N				lincs	LSM-19475;	;formula	C22H20ClN3O4
chebi:104968				1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)thiourea		C15H14ClFN2S	C1=CC(=CC=C1CCNC(=S)NC2=CC=C(C=C2)F)Cl	308.803	CAZHFDOAPGZBNA-UHFFFAOYSA-N	InChI=1S/C15H14ClFN2S/c16-12-3-1-11(2-4-12)9-10-18-15(20)19-14-7-5-13(17)6-8-14/h1-8H,9-10H2,(H2,18,19,20)				lincs	LSM-16331;	;formula	C15H14ClFN2S
chebi:85679				1,2-dioleoyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion		758.06030	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-N-methylethanolamine	LPXFOQGBESUDAX-NLEYBKGJSA-N	C42H80NO8P	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH2+]C)OC(=O)CCCCCCC\\C=C/CCCCCCCC	InChI=1S/C42H80NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,40,43H,4-17,22-39H2,1-3H3,(H,46,47)/b20-18-,21-19-/t40-/m1/s1	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-N-methylethanolamine zwitterion	(2R)-2,3-bis{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(methylazaniumyl)ethyl phosphate		chebi:64573		pmid	12431977	15927961;	;formula	C42H80NO8P
chebi:129292				[(8S,9S,10R)-9-(4-bromophenyl)-6-(2-pyridinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C21H26BrN3O	C1CCN2[C@H](CN(C1)CC3=CC=CC=N3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)Br	InChI=1S/C21H26BrN3O/c22-17-8-6-16(7-9-17)21-19-14-24(13-18-5-1-2-10-23-18)11-3-4-12-25(19)20(21)15-26/h1-2,5-10,19-21,26H,3-4,11-15H2/t19-,20+,21+/m1/s1	416.355	HJWSQNVGAXLPTC-HKBOAZHASA-N				lincs	LSM-40843;	;formula	C21H26BrN3O
chebi:72027				N-(2-hydroxyoctacosanoyl)icosasphinganine		GPKVFDVMINYKTE-CROYFHLWSA-N	N-(2-hydroxyoctacosanoyl)eicosasphinganine	N-(2-hydroxyoctacosanoyl)icosadihydrosphingosine	C48H97NO4	InChI=1S/C48H97NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-47(52)48(53)49-45(44-50)46(51)42-40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h45-47,50-52H,3-44H2,1-2H3,(H,49,53)/t45-,46+,47?/m0/s1	Cer(d20:0/28:0(2OH))	752.28810	CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC	N-[(2S,3R)-1,3-dihydroxyicosan-2-yl]-2-hydroxyoctacosanamide	DHC-B' 20:0/28:0		chebi:71984		formula	C48H97NO4
chebi:85372				4-hydroxy-1-isobutyl-N-(4-methyl-1,3-thiazol-2-yl)-2-oxoquinoline-3-carboxamide		CC(C)Cn1c2ccccc2c(O)c(C(=O)Nc2nc(C)cs2)c1=O	BQEAKOITGUKUNK-UHFFFAOYSA-N	Oprea1_808769	AGN-PC-0AAMXV	357.42700	C18H19N3O3S	Oprea1_583490	InChI=1S/C18H19N3O3S/c1-10(2)8-21-13-7-5-4-6-12(13)15(22)14(17(21)24)16(23)20-18-19-11(3)9-25-18/h4-7,9-10,22H,8H2,1-3H3,(H,19,20,23)	AC1LJIHS	4-hydroxy-1-(2-methylpropyl)-N-(4-methyl-1,3-thiazol-2-yl)-2-oxo-1,2-dihydroquinoline-3-carboxamide		chebi:29347		reaxys	26434483;	;formula	C18H19N3O3S;	;pmid	21390037
chebi:27262				valeraldehyde		valeraldehydes		chebi:17478		
chebi:121452				3-(2-furanylmethyl)-4-oxo-N,N-dipropyl-2-sulfanylidene-1H-quinazoline-7-carboxamide		385.482	CCCN(CCC)C(=O)C1=CC2=C(C=C1)C(=O)N(C(=S)N2)CC3=CC=CO3	InChI=1S/C20H23N3O3S/c1-3-9-22(10-4-2)18(24)14-7-8-16-17(12-14)21-20(27)23(19(16)25)13-15-6-5-11-26-15/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,21,27)	C20H23N3O3S	QGIAVUQSFVCLRL-UHFFFAOYSA-N				lincs	LSM-32895;	;formula	C20H23N3O3S
chebi:76090				2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion		477.57170	InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1	C23H44NO7P	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+]	SVRBKLJIDJHADS-USWSLJGRSA-N	2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphoethanolamine	2-azaniumylethyl (2R)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphate	LPE[0:0/18:2(omega-6)] zwitterion	2-linoleoyllysophosphatidylethanolamine zwitterion		chebi:65213	chebi:72389		formula	C23H44NO7P
chebi:102818				N-[(2S,3S,6R)-6-[2-[4-(2-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-1,3-benzodioxole-5-carboxamide		RQZDEGSLOUOYBH-BVZALQNUSA-N	C24H25FN4O5	C1C[C@@H]([C@H](O[C@H]1CCN2C=C(N=N2)C3=CC=CC=C3F)CO)NC(=O)C4=CC5=C(C=C4)OCO5	InChI=1S/C24H25FN4O5/c25-18-4-2-1-3-17(18)20-12-29(28-27-20)10-9-16-6-7-19(23(13-30)34-16)26-24(31)15-5-8-21-22(11-15)33-14-32-21/h1-5,8,11-12,16,19,23,30H,6-7,9-10,13-14H2,(H,26,31)/t16-,19+,23-/m1/s1	468.478				lincs	LSM-14164;	;formula	C24H25FN4O5
chebi:102314				4-[3-[(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[(4-methyl-1-piperazinyl)-oxomethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide		CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C(=O)N(C)C)C(=O)N5CCN(CC5)C	IQZRUSWQLPQALK-FUGCVYLMSA-N	C34H43N5O4S	617.804	InChI=1S/C34H43N5O4S/c1-34(2,3)44(43)39-22-27-21-28(33(42)38-17-15-37(6)16-18-38)35-31(30(27)29(39)14-19-40)26-9-7-8-25(20-26)23-10-12-24(13-11-23)32(41)36(4)5/h7-13,20-21,29,40H,14-19,22H2,1-6H3/t29-,44-/m1/s1				lincs	LSM-13667;	;formula	C34H43N5O4S
chebi:18131		chebi:6454	chebi:25033	chebi:14505		licodione		272.25278	InChI=1S/C15H12O5/c16-10-3-1-9(2-4-10)13(18)8-15(20)12-6-5-11(17)7-14(12)19/h1-7,16-17,19H,8H2	C15H12O5	1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione	Oc1ccc(cc1)C(=O)CC(=O)c1ccc(O)cc1O	QIEKMEBGIJSGGB-UHFFFAOYSA-N	Licodione		chebi:67265	chebi:76224	chebi:71230		pmid	9055445	10540749;	;cas	61153-76-2;	;kegg	C01592;	;formula	C15H12O5;	;lipid_maps_instance	LMPK12120396;	;beilstein	2700999;	;metacyc	LICODIONE;	;knapsack	C00006994;	;reaxys	2700999
chebi:23393				corroles		corroles		chebi:33913		wikipedia	Corrole
chebi:102929				LSM-14275		YDHXSWOLXDIZHC-MMORHLLASA-N	C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21-,22+,23+/m0/s1	473.563		chebi:24995		lincs	LSM-14275;	;formula	C25H35N3O6
chebi:83693				(R)-nuarimol		O[C@](c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl	C17H12ClFN2O	314.74100	InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H/t17-/m1/s1	SAPGTCDSBGMXCD-QGZVFWFLSA-N	(R)-(2-chlorophenyl)(4-fluorophenyl)pyrimidin-5-ylmethanol		chebi:83695		pmid	22955670	18810736;	;formula	C17H12ClFN2O
chebi:125447				(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one		InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11?,15-,20?,21+,22-,24?,25?,26+,27?,29?/m0/s1	C29H32O13	588.558	CC1OCC2C(O1)C(C(C(O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O	VJJPUSNTGOMMGY-SEMSPOPGSA-N				lincs	LSM-36939;	;formula	C29H32O13
chebi:76630				N(6)-[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]-D-lysine		321.33510	N(6)-[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]-D-lysine	VSWOPALBOJUOOW-MRVPVSSYSA-N	N[C@H](CCCCNCc1cnc2nc(N)[nH]c(=O)c2n1)C(O)=O	(2R)-2-amino-6-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}hexanoic acid	InChI=1S/C13H19N7O3/c14-8(12(22)23)3-1-2-4-16-5-7-6-17-10-9(18-7)11(21)20-13(15)19-10/h6,8,16H,1-5,14H2,(H,22,23)(H3,15,17,19,20,21)/t8-/m1/s1	C13H19N7O3	(2R)-2-azanyl-6-[(2-azanyl-4-oxidanylidene-3H-pteridin-6-yl)methylamino]hexanoic acid		chebi:16733		pdbechem	KFP;	;pmid	24108697;	;formula	C13H19N7O3
chebi:72814				indole-1-acetic acid		175.18400	OC(=O)Cn1ccc2ccccc12	WQJFIWXYPKYBTO-UHFFFAOYSA-N	InChI=1S/C10H9NO2/c12-10(13)7-11-6-5-8-3-1-2-4-9(8)11/h1-6H,7H2,(H,12,13)	1H-Indole-1-acetic acid	1H-indol-1-ylacetic acid	C10H9NO2		chebi:46867	chebi:25384		cas	24297-59-4;	;reaxys	142924;	;formula	C10H9NO2
chebi:116325				3-hydroxy-5-nitro-2-phenyl-N-[1-(phenylmethyl)-4-piperidinyl]-4-triazolimine		InChI=1S/C20H22N6O3/c27-25-19(20(26(28)29)22-24(25)18-9-5-2-6-10-18)21-17-11-13-23(14-12-17)15-16-7-3-1-4-8-16/h1-10,17,27H,11-15H2	394.428	C1CN(CCC1N=C2C(=NN(N2O)C3=CC=CC=C3)[N+](=O)[O-])CC4=CC=CC=C4	VAKFYCHHUYCIJV-UHFFFAOYSA-N	C20H22N6O3				lincs	LSM-27779;	;formula	C20H22N6O3
chebi:125347				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		GGMMDGYUEUFUDI-KEVKATSASA-N	C28H33F3N2O4	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC=C(C=C3)C(F)(F)F)O)O[C@@H]1CC(=O)N4CCC5=CC=CC=C5C4	518.569	InChI=1S/C28H33F3N2O4/c29-28(30,31)22-7-5-19(6-8-22)14-33-16-23(34)17-36-18-26-25(33)10-9-24(37-26)13-27(35)32-12-11-20-3-1-2-4-21(20)15-32/h1-8,23-26,34H,9-18H2/t23-,24+,25+,26-/m1/s1				lincs	LSM-36819;	;formula	C28H33F3N2O4
chebi:114219				2-methyl-1-(4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)-3-pyrrolecarboxylic acid ethyl ester		353.437	HQEVAWZHUQQXMP-UHFFFAOYSA-N	InChI=1S/C20H19NO3S/c1-4-24-20(23)18-14(3)21(15-9-7-13(2)8-10-15)19(22)17(18)12-16-6-5-11-25-16/h5-12H,4H2,1-3H3	CCOC(=O)C1=C(N(C(=O)C1=CC2=CC=CS2)C3=CC=C(C=C3)C)C	C20H19NO3S		chebi:23763		lincs	LSM-25680;	;formula	C20H19NO3S
chebi:114208				acetic acid 2-(7-oxo-2,3-dihydrofuro[3,2-g][1]benzopyran-2-yl)propan-2-yl ester		XBEFQTHUADKZEH-UHFFFAOYSA-N	InChI=1S/C16H16O5/c1-9(17)21-16(2,3)14-7-11-6-10-4-5-15(18)20-12(10)8-13(11)19-14/h4-6,8,14H,7H2,1-3H3	C16H16O5	288.296	CC(=O)OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3				lincs	LSM-25669;	;formula	C16H16O5
chebi:73477				terminal acetylenic compound		C#C-H containing compound	C2HR	terminal acetylenic compounds	C#C-H containing compounds	C#CH containing compounds	C#CH containing compound	[H]C#C[*]		chebi:73474		formula	C2HR
chebi:121817				2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]thio]acetonitrile		InChI=1S/C14H14N6S/c1-20-13(18-19-14(20)21-9-8-15)7-6-12-16-10-4-2-3-5-11(10)17-12/h2-5H,6-7,9H2,1H3,(H,16,17)	FEHWORQCIIAXDF-UHFFFAOYSA-N	CN1C(=NN=C1SCC#N)CCC2=NC3=CC=CC=C3N2	C14H14N6S	298.368				lincs	LSM-33260;	;formula	C14H14N6S
chebi:68944				rel-(2R,5S,7R,10S)-7-Hydroperoxy-2-[(1-methyl-1-beta-D-fucopyranosyloxy)ethyl]-10-methyl-6-methylenespiro[4.5]-decane		C[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CC[C@@H](OO)C3=C)[C@H](O)[C@@H](O)[C@H]1O	WXLVRXBQCVFTIV-MBAINBPKSA-N	InChI=1S/C21H36O7/c1-11-6-7-15(28-25)12(2)21(11)9-8-14(10-21)20(4,5)27-19-18(24)17(23)16(22)13(3)26-19/h11,13-19,22-25H,2,6-10H2,1,3-5H3/t11-,13+,14+,15+,16-,17-,18+,19-,21-/m0/s1	400.50630	C21H36O7				pmid	22060189;	;formula	C21H36O7
chebi:37255				zinc(1+)		65.39000	Zn(+)	PLSXAKJQEDOMBH-UHFFFAOYSA-N	Zn	zinc(1+)	zinc, ion (Zn1+)	InChI=1S/Zn/q+1	zinc(1+) ion	zinc ion (1+)	zinc(I) cation	[Zn+]				cas	15176-26-8;	;gmelin	15217;	;formula	Zn
chebi:2402				acetophenazine dimaleate		643.70500	1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethanone di[(2Z)-but-2-enedioate]	10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone dimaleate	10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone maleate (1:2) (salt)	2-acetyl-10-(3-(4-(beta-hydroxyethyl)piperazinyl)propyl)phenothiazine dimaleate	Tindal maleate	C23H29N3O2S.2C4H4O4	NUKVZKPNSKJGBK-SPIKMXEPSA-N	acetophenazine maleate	acetophenazine dimaleate	C31H37N3O10S	OC(=O)\\C=C/C(O)=O.OC(=O)\\C=C/C(O)=O.CC(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(CCO)CC3)c2c1	InChI=1S/C23H29N3O2S.2C4H4O4/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27;2*5-3(6)1-2-4(7)8/h2-3,5-8,17,27H,4,9-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-	1-(2-hydroxyethyl)-4-(3-(2-acetyl-10-phenothiazinyl)propyl)piperazine dimaleate				wikipedia	Acetophenazine;	;kegg	D00788;	;formula	C23H29N3O2S.2C4H4O4	C31H37N3O10S;	;cas	5714-00-1;	;pmid	14212064	14064235;	;reaxys	15340248
chebi:104252				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@H]1C)C)OC)C	486.562	C25H34N4O6	ILZDYFIBDLQWDD-WJONJSRFSA-N	InChI=1S/C25H34N4O6/c1-7-23(30)29-12-15(2)22(33-6)13-28(5)25(32)19-9-8-18(11-21(19)34-14-16(29)3)26-24(31)20-10-17(4)35-27-20/h8-11,15-16,22H,7,12-14H2,1-6H3,(H,26,31)/t15-,16+,22+/m0/s1		chebi:24995		lincs	LSM-15617;	;formula	C25H34N4O6
chebi:124416				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	InChI=1S/C29H40Cl2N4O4/c1-19-15-35(20(2)18-36)29(38)23-14-22(32-28(37)7-6-12-33(3)4)9-11-26(23)39-27(19)17-34(5)16-21-8-10-24(30)25(31)13-21/h8-11,13-14,19-20,27,36H,6-7,12,15-18H2,1-5H3,(H,32,37)/t19-,20+,27-/m0/s1	C29H40Cl2N4O4	579.559	MUXVZPGXVBCMLC-VKIDHGPPSA-N		chebi:23697		lincs	LSM-35858;	;formula	C29H40Cl2N4O4
chebi:117744				N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		595.793	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3	C30H49N3O7S	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h14-15,17,21-24,28,31,34H,6-13,16,18-20H2,1-5H3/t21-,22+,23+,28+/m0/s1	BJJOMMAJAORXGV-TUEWKVEFSA-N		chebi:24995		lincs	LSM-29193;	;formula	C30H49N3O7S
chebi:6538				Loratadine		Loratadine	Claritin (TN)	C22H23ClN2O2				cas	79794-75-5;	;kegg	D00364;	;formula	C22H23ClN2O2
chebi:132038				triacylglycerol 60:2		C63H118O6	971.610	TAG 60:2	C(C(OC(*)=O)COC(=O)*)OC(=O)*	TG(60:2)		chebi:17855		formula	C63H118O6
chebi:38247				(R)-3-hydroxypalmitic acid		272.42350	CBWALJHXHCJYTE-OAHLLOKOSA-N	(R)-beta-hydroxypalmitic acid	InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m1/s1	(3R)-3-hydroxyhexadecanoic acid	C16H32O3	CCCCCCCCCCCCC[C@@H](O)CC(O)=O		chebi:85678	chebi:37248		beilstein	3606044;	;formula	C16H32O3
chebi:117154				3,4-dimethoxy-N-[(2-methyl-4-nitroanilino)-sulfanylidenemethyl]benzamide		375.401	CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=S)NC(=O)C2=CC(=C(C=C2)OC)OC	InChI=1S/C17H17N3O5S/c1-10-8-12(20(22)23)5-6-13(10)18-17(26)19-16(21)11-4-7-14(24-2)15(9-11)25-3/h4-9H,1-3H3,(H2,18,19,21,26)	C17H17N3O5S	XUSZBFUXDMYUOG-UHFFFAOYSA-N				lincs	LSM-28603;	;formula	C17H17N3O5S
chebi:75101				1-oleoyl-2-palmitoleoyl-sn-glycero-3-phospho-L-serine		Phosphatidylserine(18:1omega9/16:1omega7)	O-[{(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine	1-C18:1(omega-9)-2-C16:1(omega-7)-phosphatidylserine	Phosphatidylserine(34:2)	1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phospho-L-serine	759.99000	PS(18:1(9Z)/16:1(9Z))	PS(18:1omega9/16:1omega7)	InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,36-37H,3-13,15,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b16-14-,18-17-/t36-,37+/m1/s1	1-Oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoserine	JSCZUPSIMWRJHP-KQQJSZDRSA-N	Phosphatidylserine(18:1/16:1)	1-(9Z-octadecenoyl)-2-(9Z-hexadecenoyl)-glycero-3-phosphoserine	C40H74NO10P	PS(34:2)	PS(18:1/16:1)	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCC		chebi:11750		hmdb	HMDB12388;	;formula	C40H74NO10P;	;lipid_maps_instance	LMGP03010881
chebi:31518				Doripenem hydrate		Doripenem hydrate	C15H24N4O6S2.H2O				cas	364622-82-2;	;kegg	D01836;	;formula	C15H24N4O6S2.H2O
chebi:34763				flucythrinate		C26H23F2NO4	CC(C)[C@H](C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1	451.46197	(+-)-cyano-(3-phenoxyphenyl)methyl (+)-4-(difluoromethoxy)-alpha-(1-methylethyl)benzeneacetate	InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3/t23?,24-/m0/s1	GBIHOLCMZGAKNG-CGAIIQECSA-N	Flucythrinate	cyano(3-phenoxyphenyl)methyl (2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate				cas	70124-77-5;	;kegg	C14524;	;formula	C26H23F2NO4
chebi:75978				poly[d(Tm(5)C)].poly[d(GA)]		H4O2.(C20H27N5O13P2)n.(C20H24N10O11P2)n				pmid	7509814;	;formula	H4O2.(C20H27N5O13P2)n.(C20H24N10O11P2)n
chebi:50059		chebi:33136	chebi:43380		imidazolium cation		imidazolium	imidazolium ion	RAXXELZNTBOGNW-UHFFFAOYSA-O	C3H5N2	H2im(+)	InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1	IMIDAZOLE	69.08470	c1c[nH+]c[nH]1	1H-imidazol-3-ium				beilstein	4127185	3536580;	;pdbechem	IMD;	;gmelin	122674;	;formula	69.08470	C3H5N2
chebi:15627		chebi:18589	chebi:9575	chebi:10915	chebi:26993		thromboxane A2		CCCCC[C@H](O)\\C=C\\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\\C=C/CCCC(O)=O	TXA2	(5Z,13E,15S)-9alpha,11alpha-epoxy-15-hydroxythromboxa-5,13-dien-1-oic acid	9S,11S-epoxy,15S-hydroxy-thromboxa-5Z,13E-dien-1-oic acid	(5Z,9alpha,11alpha,13E,15S)-9,11-Epoxy-15-hydroxythromboxa-5,13-dien-1-oic acid	C20H32O5	DSNBHJFQCNUKMA-SCKDECHMSA-N	Thromboxane A2	352.46508	TXA-2	(5Z,13E)-(15S)-9alpha,11alpha-Epoxy-15-hydroxythromboxa-5,13-dienoate	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1		chebi:23931	chebi:36088		cas	57576-52-0;	;kegg	C02198;	;formula	C20H32O5;	;lipid_maps_instance	LMFA03030001
chebi:16581		chebi:26241	chebi:86573	chebi:45027	chebi:8388	chebi:14881		pregnenolone		[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O	C21H32O2	Pregnenolone	3beta-hydroxypregn-5-en-20-one	pregnenolone	ORNBQBCIOKFOEO-QGVNFLHTSA-N	3beta-Hydroxypregn-5-en-20-one	5-Pregnen-3beta-ol-20-one	316.47760	(3BETA)-3-HYDROXYPREGN-5-EN-20-ONE	InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1		chebi:36836	chebi:36885		wikipedia	Pregnenolone;	;lincs	LSM-5550;	;kegg	C01953	D00143;	;formula	C21H32O2;	;lipid_maps_instance	LMST02030088;	;cas	145-13-1;	;pdbechem	PLO;	;reaxys	2059026;	;beilstein	2059026;	;hmdb	HMDB00253;	;drugbank	DB02789;	;pmid	23572091	24385629
chebi:66140				karalicin		3-O-acetyl-1-deoxy-1-(4-methoxyphenyl)pentitol	InChI=1S/C14H20O6/c1-9(16)20-14(13(18)8-15)12(17)7-10-3-5-11(19-2)6-4-10/h3-6,12-15,17-18H,7-8H2,1-2H3	C14H20O6	284.30500	[1,2,4-trihydroxy-5-(4-methoxyphenyl)pentan-3-yl] acetate	JATBUOZGJQJSGA-UHFFFAOYSA-N	COc1ccc(CC(O)C(OC(C)=O)C(O)CO)cc1		chebi:47622	chebi:25235		reaxys	7816467;	;formula	C14H20O6;	;pmid	8626241	8626242
chebi:716				11-Hydroxyiridodial glucoside pentaacetate		11-Hydroxyiridodial glucoside pentaacetate	LMOCIFYNGJTLCQ-NALAVQKMSA-N	556.557	C26H36O13	InChI=1S/C26H36O13/c1-12-7-8-19-18(9-32-13(2)27)10-34-25(21(12)19)39-26-24(37-17(6)31)23(36-16(5)30)22(35-15(4)29)20(38-26)11-33-14(3)28/h10,12,19-26H,7-9,11H2,1-6H3/t12-,19+,20+,21+,22+,23-,24+,25-,26-/m0/s1	C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC=C2COC(C)=O				kegg	C11666;	;formula	C26H36O13
chebi:117110				2-[[5-(5-chloro-2-thiophenyl)-1,3,4-oxadiazol-2-yl]thio]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone		GCKCILOHBDMBLH-UHFFFAOYSA-N	391.898	C1CC2=CC=CC=C2N(C1)C(=O)CSC3=NN=C(O3)C4=CC=C(S4)Cl	C17H14ClN3O2S2	InChI=1S/C17H14ClN3O2S2/c18-14-8-7-13(25-14)16-19-20-17(23-16)24-10-15(22)21-9-3-5-11-4-1-2-6-12(11)21/h1-2,4,6-8H,3,5,9-10H2				lincs	LSM-28557;	;formula	C17H14ClN3O2S2
chebi:112393				N-[3-(diethylsulfamoyl)phenyl]-3-(3-nitrophenyl)-2-propenamide		CCN(CC)S(=O)(=O)C1=CC=CC(=C1)NC(=O)C=CC2=CC(=CC=C2)[N+](=O)[O-]	InChI=1S/C19H21N3O5S/c1-3-21(4-2)28(26,27)18-10-6-8-16(14-18)20-19(23)12-11-15-7-5-9-17(13-15)22(24)25/h5-14H,3-4H2,1-2H3,(H,20,23)	VMORIEVVOUHSNW-UHFFFAOYSA-N	C19H21N3O5S	403.454		chebi:23247		lincs	LSM-23805;	;formula	C19H21N3O5S
chebi:73235				helicin		284.26190	salicylaldehyde beta-D-glucopyranoside	[H]C(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C13H16O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11+,12-,13-/m1/s1	2-(beta-D-glucopyranosyloxy)benzaldehyde	BGOFCVIGEYGEOF-UJPOAAIJSA-N	C13H16O7	2-hydroxybenzaldehyde beta-D-glucopyranoside	2-formylphenyl beta-D-glucopyranoside		chebi:22798	chebi:22698		cas	618-65-5;	;reaxys	89595;	;formula	C13H16O7;	;pmid	17880029
chebi:31703				iodamide		alpha,5-Diacetamido-2,4,6-triiodo-m-toluic acid	Urombrine	C12H11I3N2O4	Ametriiodinic acid	627.94020	iodamida	CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I	VVDGWALACJEJKG-UHFFFAOYSA-N	InChI=1S/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)	iodamide	3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid	Ametriiodic acid	iodamidum		chebi:22723		wikipedia	Iodamide;	;cas	440-58-4;	;kegg	D01376;	;formula	C12H11I3N2O4;	;beilstein	2175358;	;pmid	15206581	7307439	338644
chebi:111798				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		C22H31N5O5	445.513	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CNC)[C@H](C)CO	MPDMLCBONFVZSW-SNUQEOBHSA-N	InChI=1S/C22H31N5O5/c1-12-10-27(13(2)11-28)21(29)16-7-6-8-17(20(16)31-18(12)9-23-5)24-22(30)25-19-14(3)26-32-15(19)4/h6-8,12-13,18,23,28H,9-11H2,1-5H3,(H2,24,25,30)/t12-,13-,18-/m1/s1		chebi:35618		lincs	LSM-23211;	;formula	C22H31N5O5
chebi:94431				LSM-5129		InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)	C14H12FNO3	CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O	261.249	DPSPPJIUMHPXMA-UHFFFAOYSA-N				lincs	LSM-5129;	;formula	C14H12FNO3
chebi:17441		chebi:13971		chlorite		QBWCMBCROVPCKQ-UHFFFAOYSA-M	67.45150	ClO2(-)	ClO2	[ClO2](-)	InChI=1S/ClHO2/c2-1-3/h(H,2,3)/p-1	dioxidochlorate(1-)	[O-]Cl=O	chlorite				cas	14998-27-7;	;formula	ClO2
chebi:69807				Helioside C		InChI=1S/C40H54O23/c1-54-25-11-17(3-6-20(25)43)4-7-28(48)61-35-27(16-58-38-33(52)30(49)24(47)15-57-38)60-40(55-9-8-18-2-5-19(42)21(44)10-18)37(62-29-12-22(45)23(46)14-56-29)36(35)63-39-34(53)32(51)31(50)26(13-41)59-39/h2-7,10-11,22-24,26-27,29-47,49-53H,8-9,12-16H2,1H3/b7-4+/t22-,23+,24-,26-,27-,29+,30+,31-,32+,33-,34-,35-,36+,37-,38+,39+,40-/m1/s1	[H]C1[C@@H](O)[C@@H](O)CO[C@@]1([H])O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)\\C=C\\c2ccc(O)c(OC)c2)[C@@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C40H54O23	902.84300	IPIDJIFORCRBPN-ODPUUKIVSA-N				pmid	21568305;	;formula	C40H54O23
chebi:131103				N-[[(2S,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-propan-2-ylacetamide		InChI=1S/C25H36N2O2/c1-17(2)26(18(3)29)15-23-25(24(16-28)27(23)14-19-8-9-19)22-12-10-21(11-13-22)20-6-4-5-7-20/h6,10-13,17,19,23-25,28H,4-5,7-9,14-16H2,1-3H3/t23-,24-,25-/m1/s1	CC(C)N(C[C@@H]1[C@H]([C@H](N1CC2CC2)CO)C3=CC=C(C=C3)C4=CCCC4)C(=O)C	396.566	C25H36N2O2	ZQIFSPSGLWQNLO-UBFVSLLYSA-N				lincs	LSM-42651;	;formula	C25H36N2O2
chebi:65292				phosphatidylcholine 28:2		GPCho(28:2)	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC(28:2)	PC 28:2	C36H68NO8P	phosphatidylcholine(28:2)		chebi:57643		formula	C36H68NO8P
chebi:110128				(2S)-2-[(4S,5S)-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	WFHCWVTWIFSLHF-RXYILKCJSA-N	InChI=1S/C29H37FN2O5S/c1-21-17-32(22(2)20-33)38(34,35)29-11-9-23(8-10-25-6-4-5-7-26(25)30)16-27(29)37-28(21)19-31(3)18-24-12-14-36-15-13-24/h4-7,9,11,16,21-22,24,28,33H,12-15,17-20H2,1-3H3/t21-,22-,28+/m0/s1	544.680	C29H37FN2O5S				lincs	LSM-21555;	;formula	C29H37FN2O5S
chebi:125927				LSM-37494		CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)C4=CC=C(C=C4)F)C(=O)C)CO	408.466	InChI=1S/C24H25FN2O3/c1-3-4-17-5-7-18(8-6-17)22-21(13-28)27(16(2)29)24(22)14-26(15-24)23(30)19-9-11-20(25)12-10-19/h3-12,21-22,28H,13-15H2,1-2H3/t21-,22+/m0/s1	UMQKOXBCRQKPPG-FCHUYYIVSA-N	C24H25FN2O3				lincs	LSM-37494;	;formula	C24H25FN2O3
chebi:109743				1-(3-methyl-2-thiazolylidene)-3-phenylurea		CN1C=CSC1=NC(=O)NC2=CC=CC=C2	C11H11N3OS	InChI=1S/C11H11N3OS/c1-14-7-8-16-11(14)13-10(15)12-9-5-3-2-4-6-9/h2-8H,1H3,(H,12,15)	KWALDNQIQIFHQI-UHFFFAOYSA-N	233.291				lincs	LSM-21171;	;formula	C11H11N3OS
chebi:17969		chebi:26620	chebi:9081	chebi:15072		sedoheptulose 1,7-bisphosphate		C7H16O13P2	OKHXOUGRECCASI-SHUUEZRQSA-N	D-Sedoheptulose 1,7-bisphosphate	altro-Heptulose 1,7-biphosphate	D-altro-Heptulose 1,7-biphosphate	O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O	370.14170	D-altro-hept-2-ulose 1,7-bis(dihydrogen phosphate)	InChI=1S/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1	Sedoheptulose 1,7-bisphosphate				beilstein	4271614;	;cas	815-91-8;	;kegg	C00447;	;formula	C7H16O13P2
chebi:85417				dTDP-beta-L-daunosamine(1-)		CEQVCLWWGAYCPR-QUTCXQLSSA-M	530.33800	dTDP-beta-L-daunosamine	C[C@@H]1O[C@@H](C[C@H]([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-1/t8-,9-,10-,11+,12+,13+,14+/m0/s1	C16H26N3O13P2				metacyc	CPD-15731;	;formula	C16H26N3O13P2
chebi:125650				2-chloro-10-ethylphenothiazine		C14H12ClNS	InChI=1S/C14H12ClNS/c1-2-16-11-5-3-4-6-13(11)17-14-8-7-10(15)9-12(14)16/h3-9H,2H2,1H3	CCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl	261.771	TVZLEZONTCUEIW-UHFFFAOYSA-N				lincs	LSM-37211;	;formula	C14H12ClNS
chebi:61255				ciguatoxin HIJKLM ring fragment		C29H48O10	(2R,2'R,3'S,4S,4a'R,6'R,7a'S,8a'R,9'S,10'S,10a'S,13'S,14'S,14a'R,15a'S,16a'R,17a'S)-3'-(hydroxymethyl)-3',6',9',13',14'-pentamethylicosahydro-1'H,3H-spiro[furan-2,12'-pyrano[3,2-b]pyrano[2'',3'':6',7']oxepino[2',3':5,6]pyrano[2,3-g]oxocine]-2',4,10'-triol	556.68540	SKGLZUAKKRKQLC-JGHKTXDHSA-N	[H][C@]12C[C@@H](C)C[C@@]3([H])O[C@@](C)(CO)[C@H](O)C[C@]3([H])O[C@]1([H])C[C@]1([H])O[C@]3([H])[C@@H](C)[C@H](C)[C@@]4(C[C@H](O)CO4)O[C@@]3([H])[C@@H](O)[C@H](C)[C@@]1([H])O2	InChI=1S/C29H48O10/c1-13-6-18-19(35-20-9-23(32)28(5,12-30)38-21(20)7-13)8-22-25(36-18)15(3)24(33)27-26(37-22)14(2)16(4)29(39-27)10-17(31)11-34-29/h13-27,30-33H,6-12H2,1-5H3/t13-,14+,15+,16+,17+,18+,19-,20+,21-,22+,23-,24+,25-,26-,27+,28+,29-/m1/s1		chebi:36468		pmid	19523973;	;formula	C29H48O10
chebi:34248				2,6-dichloro-4'-biphenylol		InChI=1S/C12H8Cl2O/c13-10-2-1-3-11(14)12(10)8-4-6-9(15)7-5-8/h1-7,15H	C12H8Cl2O	WJZSSXLAIVPJLA-UHFFFAOYSA-N	2',6'-dichlorobiphenyl-4-ol	2,6-Dichloro-4'-biphenylol	239.09700	2',6'-Dichloro-(1,1'-biphenyl)-4-ol	Oc1ccc(cc1)-c1c(Cl)cccc1Cl		chebi:23697		cas	79881-33-7;	;kegg	C14192;	;reaxys	8685526;	;formula	C12H8Cl2O
chebi:58564				5-amino-1-(5-phosphonato-D-ribosyl)imidazole-4-carboxylate		InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/p-3/t3-,5-,6-,8-/m1/s1	Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O	C9H11N3O9P	5-amino-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylate	336.17210	XFVULMDJZXYMSG-ZIYNGMLESA-K		chebi:38466		formula	C9H11N3O9P
chebi:98742				2-fluoro-N-[(2S,3S)-4-[(4-fluorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzamide		PIEMZAFCKVBYBS-GSHUGGBRSA-N	C23H30F2N2O5S	C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@@H](CN(C)C(=O)C2=CC=CC=C2F)OC	484.558	InChI=1S/C23H30F2N2O5S/c1-16(22(32-4)14-26(3)23(29)20-7-5-6-8-21(20)25)13-27(17(2)15-28)33(30,31)19-11-9-18(24)10-12-19/h5-12,16-17,22,28H,13-15H2,1-4H3/t16-,17+,22+/m0/s1		chebi:35358		lincs	LSM-10121;	;formula	C23H30F2N2O5S
chebi:99572				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide		InChI=1S/C19H27N3O5/c1-21(2)18(24)9-15-3-4-16-17(27-15)12-26-11-14(23)10-22(16)19(25)13-5-7-20-8-6-13/h5-8,14-17,23H,3-4,9-12H2,1-2H3/t14-,15+,16-,17+/m0/s1	JDHZCDHPHAWVKT-VVLHAWIVSA-N	377.436	CN(C)C(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2C(=O)C3=CC=NC=C3)O	C19H27N3O5		chebi:26420	chebi:33859		lincs	LSM-10951;	;formula	C19H27N3O5
chebi:281056				loracarbef anion		InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/p-1/t10-,11-,12+/m1/s1	348.76100	(6R,7S)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	C16H15ClN3O4	JAPHQRWPEGVNBT-UTUOFQBUSA-M	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1	7beta-[(2R)-2-amino-2-phenylacetyl]nitrilo-3-chloro-3,4-didehydrocepham-4-carboxylate	loracarbef		chebi:55504		formula	C16H15ClN3O4
chebi:118728				N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]ethyl]-3-(1-piperidinyl)propanamide		462.583	InChI=1S/C24H38N4O5/c1-32-19-7-5-18(6-8-19)26-24(31)27-21-10-9-20(33-22(21)17-29)11-13-25-23(30)12-16-28-14-3-2-4-15-28/h5-8,20-22,29H,2-4,9-17H2,1H3,(H,25,30)(H2,26,27,31)/t20-,21-,22-/m0/s1	COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCNC(=O)CCN3CCCCC3	VIRGWJWOQCDSPY-FKBYEOEOSA-N	C24H38N4O5				lincs	LSM-30177;	;formula	C24H38N4O5
chebi:72615				20-HDoHE		344.48770	CCC(O)\\C=C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(O)=O	(+/-)-20-HDoHE	(+/-)-20-hydroxy-4Z,7Z,10Z,13Z,16Z,18E-docosahexaenoic acid	YUZXOJOCNGKDNI-LFVREGEGSA-N	C22H32O3	(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoic acid	InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+		chebi:72790		formula	C22H32O3;	;lipid_maps_instance	LMFA04000033
chebi:6270				L-Metanephrine		JWJCTZKFYGDABJ-VIFPVBQESA-N	L-Metanephrine	CNC[C@H](O)c1ccc(O)c(OC)c1	C10H15NO3	InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3/t9-/m0/s1	197.231		chebi:51683		kegg	C05588;	;formula	C10H15NO3
chebi:28449		chebi:22367	chebi:10205		alpha-(Methylenecyclopropyl)glycine		C6H9NO2	alpha-(Methylenecyclopropyl)glycine	N[C@@H]([C@H]1CC1=C)C(O)=O	alpha-(methylenecyclopropyl)glycine	InChI=1S/C6H9NO2/c1-3-2-4(3)5(7)6(8)9/h4-5H,1-2,7H2,(H,8,9)/t4-,5-/m0/s1	127.141	MPIZVHPMGFWKMJ-WHFBIAKZSA-N		chebi:83925		cas	2517-07-9;	;kegg	C08292;	;knapsack	C00001381;	;formula	C6H9NO2
chebi:92734				4-fluorobenzoic acid 4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)thio]but-2-ynyl ester		C1=CSC(=C1)C2=NN=C(O2)SCC#CCOC(=O)C3=CC=C(C=C3)F	C17H11FN2O3S2	374.412	InChI=1S/C17H11FN2O3S2/c18-13-7-5-12(6-8-13)16(21)22-9-1-2-10-25-17-20-19-15(23-17)14-4-3-11-24-14/h3-8,11H,9-10H2	DATIAPBYKVSBBH-UHFFFAOYSA-N		chebi:36054		lincs	LSM-2925;	;formula	C17H11FN2O3S2
chebi:48141				disiloxane		InChI=1S/H6OSi2/c2-1-3/h2-3H3	H6OSi2	Disiloxan	disiloxane	siloxane	[H][Si]([H])([H])O[Si]([H])([H])[H]	78.21804	KPUWHANPEXNPJT-UHFFFAOYSA-N	H3Si-O-SiH3	oxybis(silane)				cas	13597-73-4;	;gmelin	1206;	;formula	H6OSi2
chebi:20598				5-methoxycarbonylmethyluridine		C12H16N2O8	5-Mcmu	mcm(5)u	5-(2-methoxy-2-oxoethyl)uridine	COC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	316.26400	InChI=1S/C12H16N2O8/c1-21-7(16)2-5-3-14(12(20)13-10(5)19)11-9(18)8(17)6(4-15)22-11/h3,6,8-9,11,15,17-18H,2,4H2,1H3,(H,13,19,20)/t6-,8-,9-,11-/m1/s1	methyl uridine 5-acetate	YIZYCHKPHCPKHZ-PNHWDRBUSA-N	uridine 5-acetic acid methyl ester		chebi:27242	chebi:25248		cas	29428-50-0;	;reaxys	964573;	;formula	C12H16N2O8
chebi:61290				chlorophyll f		[H]C(=O)c1c(C=C)c2\\C=C3/N=C(C=c4c(C)c5C(=O)[C@H](C(=O)OC)C6=c5n4[Mg]n2c1\\C=C1/N=C6[C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C)C(CC)=C/3C	C55H70MgN4O6	[methyl 14-ethyl-8-formyl-4,13,18-trimethyl-20-oxo-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-9-vinylphorbine-21-carboxylatato(2-)-kappa(4)N(23),N(24),N(25),N(26)]magnesium	907.47250		chebi:25248		formula	C55H70MgN4O6
chebi:101599				2-fluoro-N-[(2S,3R)-4-[(4-fluorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzamide		C23H30F2N2O5S	PIEMZAFCKVBYBS-DRSNIGMVSA-N	C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@@H](CN(C)C(=O)C2=CC=CC=C2F)OC	484.558	InChI=1S/C23H30F2N2O5S/c1-16(22(32-4)14-26(3)23(29)20-7-5-6-8-21(20)25)13-27(17(2)15-28)33(30,31)19-11-9-18(24)10-12-19/h5-12,16-17,22,28H,13-15H2,1-4H3/t16-,17-,22-/m1/s1		chebi:35358		lincs	LSM-12962;	;formula	C23H30F2N2O5S
chebi:16559		chebi:25088	chebi:6581	chebi:31787	chebi:14537		luteolin 7-O-[(beta-D-glucosyluronic acid)-(1->2)-(beta-D-glucosiduronic acid)]		YUGIACRENOQGMV-DBFWEQBMSA-N	Luteolin 7-O-beta-D-diglucuronide	2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid	luteolin 7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]	O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C(O)=O)Oc2ccc3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	InChI=1S/C27H26O17/c28-11-4-1-8(5-13(11)30)14-7-12(29)10-3-2-9(6-15(10)41-14)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1	2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl (beta-D-glucopyranosyluronic acid)-(1->2)-(beta-D-glucopyranosiduronic acid)	C27H26O18	622.48514		chebi:25091		kegg	C12632;	;formula	C27H26O18
chebi:116896				N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(6-methoxy-3-benzofuranyl)-N-methylacetamide		C21H21NO5	InChI=1S/C21H21NO5/c1-22(11-16-13-26-18-5-3-4-6-19(18)27-16)21(23)9-14-12-25-20-10-15(24-2)7-8-17(14)20/h3-8,10,12,16H,9,11,13H2,1-2H3	367.396	CN(CC1COC2=CC=CC=C2O1)C(=O)CC3=COC4=C3C=CC(=C4)OC	YGRYTBJASIUBJP-UHFFFAOYSA-N				lincs	LSM-28347;	;formula	C21H21NO5
chebi:100499				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide		C1CCN(CC1)CCC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	HBACCIGQRKGJSE-KKUQBAQOSA-N	C28H43N3O4	InChI=1S/C28H43N3O4/c32-21-26-25(29-27(33)13-16-30-14-5-2-6-15-30)10-9-24(35-26)20-28(34)31-17-11-23(12-18-31)19-22-7-3-1-4-8-22/h1,3-4,7-8,23-26,32H,2,5-6,9-21H2,(H,29,33)/t24-,25-,26+/m0/s1	485.660				lincs	LSM-11873;	;formula	C28H43N3O4
chebi:35324				hydrazinium(1+)		H5N2	N[NH3+]	OAKJQQAXSVQMHS-UHFFFAOYSA-O	33.05318	InChI=1S/H4N2/c1-2/h1-2H2/p+1	hydrazinium	diazanium	N2H5(+)	H2NNH3(+)				gmelin	183;	;formula	H5N2
chebi:110372				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		449.476	InChI=1S/C21H23NO8S/c1-28-13-3-5-15(6-4-13)31(26,27)22-12-2-7-18-16(8-12)17-9-14(10-20(24)25)29-19(11-23)21(17)30-18/h2-8,14,17,19,21-23H,9-11H2,1H3,(H,24,25)/t14-,17-,19-,21+/m1/s1	COC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)O	IEHAYHWJNYCLRG-QTRJSKNGSA-N	C21H23NO8S		chebi:35358		lincs	LSM-21821;	;formula	C21H23NO8S
chebi:119577				N-[[(4R,5S)-8-(2-cyclopentylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide		InChI=1S/C30H38N2O5S/c1-22-19-32(23(2)21-33)38(35,36)29-16-15-26(14-13-24-9-7-8-10-24)17-27(29)37-28(22)20-31(3)30(34)18-25-11-5-4-6-12-25/h4-6,11-12,15-17,22-24,28,33H,7-10,18-21H2,1-3H3/t22-,23-,28-/m1/s1	538.700	OOYLJRYZMKTJGR-MVOZIGHISA-N	C30H38N2O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@H](C)CO		chebi:22160		lincs	LSM-31023;	;formula	C30H38N2O5S
chebi:93445				LSM-3853		CC1(C2=C(C[C@H]3N1C(=O)N(C3=O)CC4=CC=CO4)C5=CC=CC=C5N2)C	C20H19N3O3	InChI=1S/C20H19N3O3/c1-20(2)17-14(13-7-3-4-8-15(13)21-17)10-16-18(24)22(19(25)23(16)20)11-12-6-5-9-26-12/h3-9,16,21H,10-11H2,1-2H3/t16-/m1/s1	349.384	HXQRPYYCCBMJJT-MRXNPFEDSA-N				lincs	LSM-3853;	;formula	C20H19N3O3
chebi:128374				(1S,2aS,8bS)-1-(hydroxymethyl)-N-propan-2-yl-2-(2-pyridinylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		CC(C)NC(=O)N1C[C@@H]2[C@@H]([C@H](N2CC3=CC=CC=N3)CO)C4=CC=CC=C41	366.458	VLZSOFFJGXHIAQ-AQNXPRMDSA-N	C21H26N4O2	InChI=1S/C21H26N4O2/c1-14(2)23-21(27)25-12-18-20(16-8-3-4-9-17(16)25)19(13-26)24(18)11-15-7-5-6-10-22-15/h3-10,14,18-20,26H,11-13H2,1-2H3,(H,23,27)/t18-,19-,20+/m1/s1				lincs	LSM-39929;	;formula	C21H26N4O2
chebi:129950				(4S,7S)-7-phenyl-4-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		InChI=1S/C22H24N4O2/c27-22-19(13-17-7-3-1-4-8-17)11-12-26-14-20(24-25-26)15-28-16-21(23-22)18-9-5-2-6-10-18/h1-10,14,19,21H,11-13,15-16H2,(H,23,27)/t19-,21-/m1/s1	C22H24N4O2	QTYAKTFIIZKPHO-TZIWHRDSSA-N	376.452	C1CN2C=C(COC[C@@H](NC(=O)[C@H]1CC3=CC=CC=C3)C4=CC=CC=C4)N=N2		chebi:24995		lincs	LSM-41501;	;formula	C22H24N4O2
chebi:112671				1-oxo-3-(1-piperidinyl)-5,6,7,8-tetrahydropyrrolo[1,2-a]indole-2-carbonitrile		InChI=1S/C17H19N3O/c18-11-13-16(19-8-4-1-5-9-19)15-10-12-6-2-3-7-14(12)20(15)17(13)21/h10H,1-9H2	281.353	ZPYOXTGXNWDWLA-UHFFFAOYSA-N	C17H19N3O	C1CCN(CC1)C2=C(C(=O)N3C2=CC4=C3CCCC4)C#N				lincs	LSM-24081;	;formula	C17H19N3O
chebi:18062		chebi:11990	chebi:20371	chebi:1833		4-guanidinobutanamide		InChI=1S/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)	4-(carbamimidamido)butanamide	Tiformin	YHVFECVVGNXFKO-UHFFFAOYSA-N	C5H12N4O	144.17500	4-Guanidinobutyramide	4-Guanidinobutanamide	4-guanidobutanamide	NC(=N)NCCCC(N)=O		chebi:22965		cas	4210-97-3;	;kegg	C03078;	;formula	C5H12N4O
chebi:18265		chebi:11513		2-aminopteridin-4-ol		Nc1nc(O)c2nccnc2n1	163.13700	C6H5N5O	2-amino-4-hydroxypteridine	InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)	HNXQXTQTPAJEJL-UHFFFAOYSA-N	2-aminopteridin-4-ol		chebi:73184		beilstein	910525;	;cas	2236-60-4;	;metacyc	2-AMINO-4-HYDROXYPTERIDINE;	;formula	C6H5N5O
chebi:119257				LSM-30706		521.649	C30H39N3O5	InChI=1S/C30H39N3O5/c1-19(2)38-30(36)31(5)16-26-20(3)15-33(21(4)17-34)29(35)28-27(23-12-8-7-11-22(23)18-37-26)24-13-9-10-14-25(24)32(28)6/h7-14,19-21,26,34H,15-18H2,1-6H3/t20-,21-,26-/m1/s1	VNUWVQZUCWANNH-IPVFLDMMSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OC(C)C)C4=CC=CC=C4N2C)[C@H](C)CO		chebi:46867		lincs	LSM-30706;	;formula	C30H39N3O5
chebi:66227				Thonningianin A		[H][C@@]12COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@]1([H])[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](O)[C@H](Oc1cc(O)c(C(=O)CCc3ccccc3)c(O)c1)O2	XQVKQEFQGYTUAR-VHBRHXFYSA-N	C42H34O21	InChI=1S/C42H34O21/c43-20(7-6-15-4-2-1-3-5-15)30-21(44)10-17(11-22(30)45)60-42-36(55)38(63-39(56)16-8-23(46)31(50)24(47)9-16)37-27(61-42)14-59-40(57)18-12-25(48)32(51)34(53)28(18)29-19(41(58)62-37)13-26(49)33(52)35(29)54/h1-5,8-13,27,36-38,42,44-55H,6-7,14H2/t27-,36-,37-,38-,42-/m1/s1	874.70680	(11aR,13S,14R,15R,15aR)-13-[3,5-Dihydroxy-4-(3-phenylpropanoyl)phenoxy]-2,3,4,5,6,7,14-heptahydroxy-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecin-15-yl 3 ,4,5-trihydroxybenzoate				pmid	10843586;	;formula	C42H34O21
chebi:28715		chebi:2075	chebi:20589		5-hydroxykynurenamine		NCCC(=O)c1cc(O)ccc1N	Mausamine	InChI=1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2	Mousamine	C9H12N2O2	JANBBPTXDKFOQR-UHFFFAOYSA-N	180.20380	5-Hydroxykynurenamine	3-Amino-1-(2-amino-5-hydroxyphenyl)-1-propanone		chebi:24705		cas	708-23-6;	;kegg	C05638;	;pmid	14468719	5049691	5655081	4885724	5861330;	;formula	C9H12N2O2;	;reaxys	2093152
chebi:105949				1-(4-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]pyrrolidine-2,5-dione		BDTZMOHFSHVYRE-UHFFFAOYSA-N	421.389	C21H19F4N3O2	C1CN(CCN1C2CC(=O)N(C2=O)C3=CC=C(C=C3)F)C4=CC=CC(=C4)C(F)(F)F	InChI=1S/C21H19F4N3O2/c22-15-4-6-16(7-5-15)28-19(29)13-18(20(28)30)27-10-8-26(9-11-27)17-3-1-2-14(12-17)21(23,24)25/h1-7,12,18H,8-11,13H2				lincs	LSM-17310;	;formula	C21H19F4N3O2
chebi:83052				10-nonadecenoate		InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h9-10H,2-8,11-18H2,1H3,(H,20,21)/p-1	295.48050	nonadec-10-enoate	C19H35O2	CCCCCCCCC=CCCCCCCCCC([O-])=O	BBOWBNGUEWHNQZ-UHFFFAOYSA-M		chebi:59203	chebi:57560	chebi:82680		formula	C19H35O2
chebi:106948				1-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C30H50N4O5	546.743	InChI=1S/C30H50N4O5/c1-20(2)31-30(37)32-25-12-13-27-26(15-25)29(36)34(22(4)19-35)16-21(3)28(18-33(6)17-24-10-11-24)38-14-8-7-9-23(5)39-27/h12-13,15,20-24,28,35H,7-11,14,16-19H2,1-6H3,(H2,31,32,37)/t21-,22+,23+,28-/m0/s1	NMRMJZSCUHLPQY-FPZRTEDSSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CC3		chebi:24995		lincs	LSM-18302;	;formula	C30H50N4O5
chebi:88028				methoxymycolate type-1 (VI')		(CH2)l.(CH2)m.(CH2)n.(CH2)p.(CH2)q.C15H25O4	(Z,Z)-dicyclopropyl-methoxymycolate	0.0	(Z,Z)-dicyclopropyl-(S)-methoxy-(S)-methyl-alpha-mycolate		chebi:25436		pmid	12055308;	;formula	(CH2)l.(CH2)m.(CH2)n.(CH2)p.(CH2)q.C15H25O4
chebi:99505				N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C25H35N3O5S/c1-17-9-7-8-10-24(17)34(30,31)26-20-11-12-21-22(13-20)33-16-19(3)27(4)14-18(2)23(32-6)15-28(5)25(21)29/h7-13,18-19,23,26H,14-16H2,1-6H3/t18-,19-,23+/m0/s1	489.630	C25H35N3O5S	VMCYUUKPCWGJCJ-SFYKDHMMSA-N		chebi:24995		lincs	LSM-10884;	;formula	C25H35N3O5S
chebi:32074				Pseudolycorine		InChI=1S/C16H19NO4/c1-21-13-5-9-7-17-3-2-8-4-12(19)16(20)14(15(8)17)10(9)6-11(13)18/h4-6,12,14-16,18-20H,2-3,7H2,1H3/t12-,14-,15+,16+/m0/s1	CKAHWDNDUGDSLE-ARLBYUKCSA-N	COc1cc2CN3CCC4=C[C@H](O)[C@@H](O)[C@H]([C@H]34)c2cc1O	Pseudolycorine	289.327	C16H19NO4				cas	29429-03-6;	;kegg	C12187;	;knapsack	C00024433;	;formula	C16H19NO4
chebi:128994				1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-methylsulfonyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone		InChI=1S/C20H27N3O6S/c1-21-15-7-13(29-3)5-6-14(15)18-19(21)16(8-24)23(17(25)9-28-2)12-20(18)10-22(11-20)30(4,26)27/h5-7,16,24H,8-12H2,1-4H3/t16-/m1/s1	C20H27N3O6S	437.512	UVZLBCWSISXCLY-MRXNPFEDSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)S(=O)(=O)C)C(=O)COC)CO				lincs	LSM-40546;	;formula	C20H27N3O6S
chebi:109756				3-[4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-thiazolidinyl]propanoic acid		C16H15NO4S2	InChI=1S/C16H15NO4S2/c1-2-9-21-12-5-3-11(4-6-12)10-13-15(20)17(16(22)23-13)8-7-14(18)19/h2-6,10H,1,7-9H2,(H,18,19)	AEZGVSCOIZTTBC-UHFFFAOYSA-N	C=CCOC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)O	349.427		chebi:35618		lincs	LSM-21184;	;formula	C16H15NO4S2
chebi:65955				gelomulide K		1beta-acetoxy-8beta,14beta-epoxy-ent-abieta-2(3),13(15)-diene-16,12-olide	IWHCUIYQYFOMEF-FBERYXRISA-N	InChI=1S/C22H28O5/c1-11-17-13(26-19(11)24)10-15-21(5)14(6-9-22(15)18(17)27-22)20(3,4)8-7-16(21)25-12(2)23/h7-8,13-16,18H,6,9-10H2,1-5H3/t13-,14-,15+,16-,18-,21-,22+/m1/s1	[H][C@@]12C[C@]3([H])[C@]4(CC[C@]5([H])C(C)(C)C=C[C@@H](OC(C)=O)[C@@]35C)O[C@]4([H])C1=C(C)C(=O)O2	372.45470	C22H28O5	(1beta,5beta,9beta,10alpha,12beta,14beta)-16-oxo-8,14:12,16-diepoxyabieta-2,13(15)-dien-1-yl acetate		chebi:37581	chebi:32955	chebi:47622		reaxys	15836693;	;formula	C22H28O5;	;pmid	21641992	17714747
chebi:75154				1-(alk-1-enyl)-2-oleoyl-sn-glycero-3-phosphoserine(1-)		CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC=C[*])COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O	C26H46NO9PR	1-(alk-1-enyl)-2-(9Z)-octadecenoyl-sn-glycero-3-phosphoserine	1-(alk-1-enyl)-2-(9Z)-octadecenoyl-3-sn-phosphatidyl-L-serine(1-)	1-(alk-1-enyl)-2-(9Z)-octadecenoyl-sn-glycero-3-phosphoserine(1-)		chebi:75152		formula	C26H46NO9PR
chebi:71058				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc		C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-L-Fuc-(1->3)-[alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)]-beta-D-GlaNAc-(1->3)-beta-D-Gal-(1->4)]-beta-D-GlcNAc	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	C54H91N3O39	alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosamine	1406.29700	Galb1-4GlcNAcb1-3Galb1-4(Fuca1-3)GlcNAcb1-3Galb1-4(Fuca1-3)GlcNAcb	PYSSOFNXNLWTRF-NFWXFPTDSA-N	beta-D-galactosyl-(1->4)-beta-D-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine	Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta	InChI=1S/C54H91N3O39/c1-12-26(67)32(73)35(76)50(82-12)93-43-24(56-15(4)65)47(81)84-21(10-62)41(43)91-53-39(80)46(30(71)19(8-60)86-53)96-49-25(57-16(5)66)44(94-51-36(77)33(74)27(68)13(2)83-51)42(22(11-63)89-49)92-54-38(79)45(29(70)18(7-59)87-54)95-48-23(55-14(3)64)31(72)40(20(9-61)88-48)90-52-37(78)34(75)28(69)17(6-58)85-52/h12-13,17-54,58-63,67-81H,6-11H2,1-5H3,(H,55,64)(H,56,65)(H,57,66)/t12-,13-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,45-,46-,47+,48-,49-,50-,51-,52-,53-,54-/m0/s1				pmid	19443021	25568069;	;formula	C54H91N3O39
chebi:93514				3-undecylcyclohexane-1,2,4,5-tetrone		CCCCCCCCCCCC1C(=O)C(=O)CC(=O)C1=O	InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h13H,2-12H2,1H3	FNQDSLSOLMXCMU-UHFFFAOYSA-N	294.387	C17H26O4		chebi:67265		lincs	LSM-3937;	;formula	C17H26O4
chebi:58374				3-ammoniopropanal		C3H8NO	InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1	74.10170	PCXDJQZLDDHMGX-UHFFFAOYSA-O	3-ammoniopropanal(1+)	3-aminopropanal	[H]C(=O)CC[NH3+]	3-oxopropan-1-aminium				formula	C3H8NO
chebi:26300				propenol		propenols		chebi:15734		
chebi:63868				beta-D-GalpNAc4S-(1->4)-beta-D-GlcpA-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Xylp		beta-D-GalNAc4S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl	ZNBOJJOEYJISSS-JSLCZPDWSA-N	InChI=1S/C31H51NO29S/c1-6(36)32-11-15(40)21(61-62(49,50)51)9(4-35)55-28(11)59-24-16(41)18(43)29(60-25(24)26(46)47)57-23-14(39)8(3-34)54-31(20(23)45)58-22-13(38)7(2-33)53-30(19(22)44)56-10-5-52-27(48)17(42)12(10)37/h7-25,27-31,33-35,37-45,48H,2-5H2,1H3,(H,32,36)(H,46,47)(H,49,50,51)/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18-,19-,20-,21+,22+,23+,24+,25+,27-,28+,29-,30+,31+/m1/s1	933.79100	C31H51NO29S	GalNAc(4-S)-GlcA-Gal-Gal-Xyl	CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C(O)=O	2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranose	2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranose				formula	C31H51NO29S
chebi:49172		chebi:11151	chebi:18900		1,2-diglyceride		146.09810	1,2-diacylglycerol	1,2-diacylglycerols	1,2-diglyceride	1,2-diglycerides	C5H6O5R2	OCC(COC([*])=O)OC([*])=O		chebi:18035		formula	C5H6O5R2
chebi:100595				2-[(2S,4aR,12aR)-8-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-chlorophenyl)methyl]acetamide		InChI=1S/C29H32ClN5O6/c1-16-27(17(2)41-34-16)33-29(38)32-20-8-11-24-22(12-20)28(37)35(3)23-10-9-21(40-25(23)15-39-24)13-26(36)31-14-18-4-6-19(30)7-5-18/h4-8,11-12,21,23,25H,9-10,13-15H2,1-3H3,(H,31,36)(H2,32,33,38)/t21-,23+,25-/m0/s1	C29H32ClN5O6	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@H](O4)CC(=O)NCC5=CC=C(C=C5)Cl)N(C3=O)C	582.048	VDMGESCZGFUZFC-PWWKTKHKSA-N				lincs	LSM-11969;	;formula	C29H32ClN5O6
chebi:76157				cis-astringin		InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1-/t16-,17-,18+,19-,20-/m1/s1	406.38330	C20H22O9	(Z)-astringin	PERPNFLGJXUDDW-BUFXCDORSA-N	OC[C@H]1O[C@@H](Oc2cc(O)cc(\\C=C/c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O	3-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl beta-D-glucopyranoside		chebi:22798		reaxys	6577637;	;formula	C20H22O9
chebi:65126				erythro-L-hydroxyallysine		C6H11NO4	InChI=1S/C6H11NO4/c7-5(6(10)11)2-1-4(9)3-8/h3-5,9H,1-2,7H2,(H,10,11)/t4-,5+/m1/s1	DAAGYSXTLYIDHZ-UHNVWZDZSA-N	5-amino-3,4,5-trideoxy-D-erythro-hexuronic acid	erythro-5-hydroxy-L-allysine	(2S,5R)-2-amino-5-hydroxy-6-oxohexanoic acid	(5R)-5-hydroxy-6-oxo-L-norleucine	N[C@@H](CC[C@@H](O)C=O)C(O)=O	161.15580		chebi:65125		formula	C6H11NO4
chebi:112985				1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(4-methylphenyl)thio]methyl]-N-[(phenylmethylene)amino]-4-triazolecarboxamide		C20H18N8O2S	InChI=1S/C20H18N8O2S/c1-13-7-9-15(10-8-13)31-12-16-17(23-27-28(16)19-18(21)25-30-26-19)20(29)24-22-11-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H2,21,25)(H,24,29)	QERPLXGPAAXKLD-UHFFFAOYSA-N	434.476	CC1=CC=C(C=C1)SCC2=C(N=NN2C3=NON=C3N)C(=O)NN=CC4=CC=CC=C4		chebi:35683		lincs	LSM-24395;	;formula	C20H18N8O2S
chebi:109514				N-[4-methyl-6-(1-oxobutylamino)-3-pyridinyl]-4-pyridinecarboxamide		C16H18N4O2	UABXJCJORJQWBU-UHFFFAOYSA-N	298.340	InChI=1S/C16H18N4O2/c1-3-4-15(21)20-14-9-11(2)13(10-18-14)19-16(22)12-5-7-17-8-6-12/h5-10H,3-4H2,1-2H3,(H,19,22)(H,18,20,21)	CCCC(=O)NC1=NC=C(C(=C1)C)NC(=O)C2=CC=NC=C2		chebi:25529		lincs	LSM-20912;	;formula	C16H18N4O2
chebi:126036				[(8R,9R,10S)-6-methyl-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		GSJJFAJNRQOVCP-PWRODBHTSA-N	CN1CCCCN2[C@@H](C1)[C@H]([C@H]2CO)C3=CC=C(C=C3)C4=CN=CC=C4	C21H27N3O	337.459	InChI=1S/C21H27N3O/c1-23-11-2-3-12-24-19(14-23)21(20(24)15-25)17-8-6-16(7-9-17)18-5-4-10-22-13-18/h4-10,13,19-21,25H,2-3,11-12,14-15H2,1H3/t19-,20+,21+/m0/s1				lincs	LSM-37603;	;formula	C21H27N3O
chebi:133246				tetramethylpyrazine		liqustrazine	2,3,5,6-tetramethylpyrazine	C=1(N=C(C(=NC1C)C)C)C	InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3	tetramethylpyrazine	TMP	C8H12N2	FINHMKGKINIASC-UHFFFAOYSA-N	2,3,5,6,-tetramethyl-1,4-pyrazine	FEMA No. 3237	FEMA 3237	136.195				wikipedia	Tetramethylpyrazine;	;cas	1124-11-4;	;hmdb	HMDB36584;	;formula	C8H12N2;	;metacyc	CPD-15901;	;pmid	11583735	21456940	27607420	25841319	27431939	26404762	27389185	27391608	27179035	23253813	24333010	27717875	2413290	18790005	26275042	27610159	23563941;	;reaxys	113100
chebi:63070				beta-alaninate		88.08520	InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)/p-1	NCCC([O-])=O	UCMIRNVEIXFBKS-UHFFFAOYSA-M	3-aminopropanoate	C3H6NO2	beta-alaninate(1-)	beta-alaninate anion		chebi:49095		reaxys	3536336;	;formula	C3H6NO2
chebi:84877				18-methylicosanoic acid		18-methylarachidic acid	18-methyleicosanoic acid	InChI=1S/C21H42O2/c1-3-20(2)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(22)23/h20H,3-19H2,1-2H3,(H,22,23)	CCC(C)CCCCCCCCCCCCCCCCC(O)=O	326.55700	WSRCOZWDQPJAQT-UHFFFAOYSA-N	C21H42O2	Anteisoheneicosanoic acid	18-methylicosanoic acid		chebi:15904	chebi:39417	chebi:62499		cas	36332-93-1;	;reaxys	1726967;	;pmid	17718471	2721159	9519472;	;formula	C21H42O2;	;lipid_maps_instance	LMFA01020018
chebi:123468				N-[(2S,3R,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide		350.385	CCC(=O)N[C@@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NCC2=CC=CC=C2F	DLMKWWGZUXJMAT-NUEKZKHPSA-N	InChI=1S/C18H23FN2O4/c1-2-17(23)21-15-8-7-13(25-16(15)11-22)9-18(24)20-10-12-5-3-4-6-14(12)19/h3-8,13,15-16,22H,2,9-11H2,1H3,(H,20,24)(H,21,23)/t13-,15+,16+/m0/s1	C18H23FN2O4				lincs	LSM-34910;	;formula	C18H23FN2O4
chebi:34117				batilol		batilolum	C21H44O3	batilol	Stearyl monoglyceride	OGBUMNBNEWYMNJ-UHFFFAOYSA-N	3-(octadecyloxy)propane-1,2-diol	1-O-Octadecylglycerol	InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3	Batyl alcohol	C18:0 Glyceryl 1-ethe	Monooctadecyl ether of glycerol	344.57230	Glycerol octadecyl ether	CCCCCCCCCCCCCCCCCCOCC(O)CO	Glycerine 1-monostearyl ether		chebi:52575		cas	544-62-7;	;beilstein	1725677;	;kegg	C13858;	;formula	C21H44O3
chebi:22698				benzaldehydes				chebi:33855		
chebi:107567				3-[(2-chlorophenyl)methyl]-N-(2-fluorophenyl)-5-methyl-7-triazolo[4,5-d]pyrimidinamine		368.796	C18H14ClFN6	CC1=NC2=C(C(=N1)NC3=CC=CC=C3F)N=NN2CC4=CC=CC=C4Cl	InChI=1S/C18H14ClFN6/c1-11-21-17(23-15-9-5-4-8-14(15)20)16-18(22-11)26(25-24-16)10-12-6-2-3-7-13(12)19/h2-9H,10H2,1H3,(H,21,22,23)	SRSWDMHSNSVIHZ-UHFFFAOYSA-N				lincs	LSM-18923;	;formula	C18H14ClFN6
chebi:91572				carbamic acid (6-hydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl) ester		CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC	QTQAWLPCGQOSGP-UHFFFAOYSA-N	InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)	C29H40N2O9	560.637		chebi:24995		lincs	LSM-1373;	;formula	C29H40N2O9
chebi:93127				5-[3-(dimethylamino)propoxy]-N-(4-methoxyphenyl)-2-(phenylmethyl)-3-pyrazolecarboxamide		YZCSJBGQLATPMH-UHFFFAOYSA-N	408.494	InChI=1S/C23H28N4O3/c1-26(2)14-7-15-30-22-16-21(27(25-22)17-18-8-5-4-6-9-18)23(28)24-19-10-12-20(29-3)13-11-19/h4-6,8-13,16H,7,14-15,17H2,1-3H3,(H,24,28)	CN(C)CCCOC1=NN(C(=C1)C(=O)NC2=CC=C(C=C2)OC)CC3=CC=CC=C3	C23H28N4O3				lincs	LSM-3437;	;formula	C23H28N4O3
chebi:38996				2-((2-hydroxyethyl)sulfanyl)-N-methylpropionamide		CNC(=O)C(C)SCCO	InChI=1S/C6H13NO2S/c1-5(6(9)7-2)10-4-3-8/h5,8H,3-4H2,1-2H3,(H,7,9)	DCXJVTJCKCFBDZ-UHFFFAOYSA-N	163.23896	2-[(2-hydroxyethyl)sulfanyl]-N-methylpropanamide	C6H13NO2S	2-((2-Hydroxyethyl)thio)-N-methylpropionamide		chebi:22327	chebi:29347		cas	36585-12-3;	;beilstein	2431384;	;formula	C6H13NO2S
chebi:103271				LSM-14615		C26H29N3O7	HQJXANMCBMUVFV-DQHAIFDPSA-N	CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3C(=O)COC)CN2C1=O)CO)C(=O)NCC4=CC5=C(C=C4)OCO5	495.525	InChI=1S/C26H29N3O7/c1-3-4-16-6-7-18-24-23(25(32)27-10-15-5-8-20-21(9-15)36-14-35-20)17(12-30)19(11-28(18)26(16)33)29(24)22(31)13-34-2/h3-9,17,19,23-24,30H,10-14H2,1-2H3,(H,27,32)/t17-,19-,23+,24+/m1/s1				lincs	LSM-14615;	;formula	C26H29N3O7
chebi:121470				N-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-1-prop-2-enyl-3-quinolinecarboxamide		C20H17ClN2O3	368.814	C=CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CC=C(C=C3)Cl)O	ZSPNXMNSMFLTLY-UHFFFAOYSA-N	InChI=1S/C20H17ClN2O3/c1-2-11-23-16-6-4-3-5-15(16)18(24)17(20(23)26)19(25)22-12-13-7-9-14(21)10-8-13/h2-10,24H,1,11-12H2,(H,22,25)				lincs	LSM-32913;	;formula	C20H17ClN2O3
chebi:104687				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H](CCCCO1)C)[C@@H](C)CO)C	C31H47N3O6S	589.789	InChI=1S/C31H47N3O6S/c1-6-17-33(5)21-30-23(2)20-34(24(3)22-35)31(36)28-19-26(32-41(37,38)27-13-8-7-9-14-27)15-16-29(28)40-25(4)12-10-11-18-39-30/h7-9,13-16,19,23-25,30,32,35H,6,10-12,17-18,20-22H2,1-5H3/t23-,24-,25-,30+/m0/s1	ZAMGSALMCFAIEX-DNHJLFCISA-N		chebi:24995		lincs	LSM-16050;	;formula	C31H47N3O6S
chebi:97579				1-[(2S,3R,6S)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-chlorophenyl)urea		QIJBHKKZJCMHEO-YTFSRNRJSA-N	469.965	C24H28ClN5O3	C1C[C@H]([C@H](O[C@@H]1CCN2C=C(N=N2)CC3=CC=CC=C3)CO)NC(=O)NC4=CC(=CC=C4)Cl	InChI=1S/C24H28ClN5O3/c25-18-7-4-8-19(14-18)26-24(32)27-22-10-9-21(33-23(22)16-31)11-12-30-15-20(28-29-30)13-17-5-2-1-3-6-17/h1-8,14-15,21-23,31H,9-13,16H2,(H2,26,27,32)/t21-,22+,23+/m0/s1				lincs	LSM-8958;	;formula	C24H28ClN5O3
chebi:95469				1-[[(2S,3R)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	581.587	InChI=1S/C30H30F3N5O4/c1-18-15-38(19(2)17-39)28(40)25-12-22(21-6-4-20(13-34)5-7-21)14-35-27(25)42-26(18)16-37(3)29(41)36-24-10-8-23(9-11-24)30(31,32)33/h4-12,14,18-19,26,39H,15-17H2,1-3H3,(H,36,41)/t18-,19+,26-/m1/s1	C30H30F3N5O4	KJZOGGIMPWHLRO-UYXZNNOOSA-N				lincs	LSM-6848;	;formula	C30H30F3N5O4
chebi:103408				N-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		InChI=1S/C32H47N5O6/c1-21(2)34-32(41)35-26-10-11-28-27(17-26)31(40)37(23(4)20-38)18-22(3)29(42-16-8-7-9-24(5)43-28)19-36(6)30(39)25-12-14-33-15-13-25/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H2,34,35,41)/t22-,23-,24+,29-/m0/s1	C32H47N5O6	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3	597.747	TYGOPRMPKRHVEQ-OODISRMCSA-N		chebi:24995		lincs	LSM-14752;	;formula	C32H47N5O6
chebi:49552		chebi:49551	chebi:23379		copper(1+)		63.54600	[Cu+]	copper(1+) ion	copper(I) cation	copper(1+)	InChI=1S/Cu/q+1	Cu	VMQMZMRVKUZKQL-UHFFFAOYSA-N	COPPER (I) ION	Cu(+)	copper cation	cuprous ion		chebi:23378		cas	17493-86-6;	;pdbechem	CU1;	;gmelin	15189;	;formula	Cu	63.54600
chebi:58609				D-2-ammoniohexano-6-lactam		D-2-aminohexano-6-lactam	[NH3+][C@@H]1CCCCNC1=O	BOWUOGIPSRVRSJ-RXMQYKEDSA-O	InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/p+1/t5-/m1/s1	(3R)-2-oxoazepan-3-aminium	C6H13N2O	129.18020				formula	C6H13N2O
chebi:82915				N-acyl-15-methylhexadecasphinganine-1-phosphoethanolamine zwitterion		15-methylhexadecadihydroceramide-1-phosphoethanolamine zwitterion	CC(C)CCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC([*])=O	N-acyl-15-methylhexadecadihydrosphingosine-1-phosphoethanolamine zwitterion	isoheptadecadihydroceramide-1-phosphoethanolamine zwitterion	437.53100	C20H42N2O6PR	N-acylisoheptadecasphinganine-1-phosphoethanolamine zwitterion	N-acyl-15-methylhexadecasphinganine-1-phosphoethanolamine		chebi:73202		formula	C20H42N2O6PR
chebi:74879				Tyr-Ala		C12H16N2O4	L-tyrosyl-L-alanine	YA	L-Tyr-L-Ala	Tyrosyl-Alanine	C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O	InChI=1S/C12H16N2O4/c1-7(12(17)18)14-11(16)10(13)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1	NLKUJNGEGZDXGO-XVKPBYJWSA-N	252.26640	tyrosylalanine		chebi:46761		hmdb	HMDB29098;	;reaxys	2142317;	;formula	C12H16N2O4
chebi:87753				D-gulonic acid		InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1	RGHNJXZEOKUKBD-KKQCNMDGSA-N	Gulonic acid	O[C@H]([C@@H](O)[C@@H](O)C(O)=O)[C@H](O)CO	196.156	(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid	C6H12O7	D-gulonic acid		chebi:24462		cas	20246-33-7;	;hmdb	HMDB03290;	;reaxys	1726067;	;formula	C6H12O7;	;metacyc	CPD-16836
chebi:41358				4-\{5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl\}benzenesulfonamide		4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE	4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzenesulfonamide	C14H11N3O4S2	BKUMVXIXUVYKDQ-GHXNOFRVSA-N	[H]\\N=C1\\S\\C(C(=O)N1[H])=C(\\[H])c1oc(c([H])c1[H])-c1c([H])c([H])c(c([H])c1[H])S(=O)(=O)N([H])[H]	InChI=1S/C14H11N3O4S2/c15-14-17-13(18)12(22-14)7-9-3-6-11(21-9)8-1-4-10(5-2-8)23(16,19)20/h1-7H,(H2,15,17,18)(H2,16,19,20)/b12-7-	349.38696		chebi:35358		pdbechem	C85;	;formula	C14H11N3O4S2
chebi:97009				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methylphenyl) ester		473.566	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)[C@@H](C)CO	C24H35N5O5	YRBTUIBMTXMQGX-DXIQSLLYSA-N	InChI=1S/C24H35N5O5/c1-17-7-9-21(10-8-17)34-24(32)27(4)14-22-18(2)13-28(19(3)15-30)23(31)6-5-11-29-20(16-33-22)12-25-26-29/h7-10,12,18-19,22,30H,5-6,11,13-16H2,1-4H3/t18-,19+,22+/m1/s1		chebi:24995		lincs	LSM-8388;	;formula	C24H35N5O5
chebi:119179				LSM-30628		InChI=1S/C33H37N3O4/c1-22-18-36(23(2)20-37)33(39)31-30(27-16-10-11-17-28(27)35(31)4)26-15-9-8-14-25(26)21-40-29(22)19-34(3)32(38)24-12-6-5-7-13-24/h5-17,22-23,29,37H,18-21H2,1-4H3/t22-,23+,29+/m0/s1	ULIRFODWPVJJJM-QFWOEDSFSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	539.666	C33H37N3O4		chebi:46867		lincs	LSM-30628;	;formula	C33H37N3O4
chebi:59942				beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)]-alpha-D-Araf-(1->5)-alpha-D-Araf-OMe		C31H52O25	CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O	methyl beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranoside	824.72960	beta-D-Ara-(1->2)-alpha-D-Ara-(1->5)-[beta-D-Ara-(1->2)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-OMe	GAYYTHHFWYQHCF-HTJATZLESA-N	InChI=1S/C31H52O25/c1-45-26-19(41)16(38)12(52-26)6-46-27-22(44)23(54-31-25(18(40)11(5-35)51-31)56-29-21(43)15(37)9(3-33)49-29)13(53-27)7-47-30-24(17(39)10(4-34)50-30)55-28-20(42)14(36)8(2-32)48-28/h8-44H,2-7H2,1H3/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23-,24+,25+,26+,27+,28+,29+,30+,31-/m1/s1				beilstein	8671888;	;pmid	19577573;	;formula	C31H52O25
chebi:113410				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		509.621	InChI=1S/C23H35N5O6S/c1-17-12-28(18(2)15-29)23(30)6-5-11-27-13-19(24-25-27)16-34-22(17)14-26(3)35(31,32)21-9-7-20(33-4)8-10-21/h7-10,13,17-18,22,29H,5-6,11-12,14-16H2,1-4H3/t17-,18+,22-/m1/s1	AWVASGRLDZTAAI-KGVIQGDOSA-N	C23H35N5O6S	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-24820;	;formula	C23H35N5O6S
chebi:99332				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=N4	InChI=1S/C27H34N4O5/c1-17-14-31(27(34)22-7-5-6-12-28-22)18(2)16-36-23-13-20(29-25(32)19-8-9-19)10-11-21(23)26(33)30(3)15-24(17)35-4/h5-7,10-13,17-19,24H,8-9,14-16H2,1-4H3,(H,29,32)/t17-,18+,24-/m1/s1	C27H34N4O5	ICZJHRYDJKYLQD-NXMSCROESA-N	494.584		chebi:24995		lincs	LSM-10711;	;formula	C27H34N4O5
chebi:78652				1-octadecyl-2-methylglycero-3-phosphocholine		MHFRGQHAERHWKZ-UHFFFAOYSA-N	523.72630	InChI=1S/C27H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h27H,6-26H2,1-5H3	2-methoxy-3-(octadecyloxy)propyl 2-(trimethylammonio)ethyl phosphate	CCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC	2-methoxy-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	C27H58NO6P		chebi:36313		formula	C27H58NO6P
chebi:64125				3,5-diacetyl-1,4-diphenyl-1,4-dihydropyridine		C21H19NO2	CC(=O)C1=CN(C=C(C1c1ccccc1)C(C)=O)c1ccccc1	1,1'-(1,4-diphenyl-1,4-dihydropyridine-3,5-diyl)diethanone	317.38110	InChI=1S/C21H19NO2/c1-15(23)19-13-22(18-11-7-4-8-12-18)14-20(16(2)24)21(19)17-9-5-3-6-10-17/h3-14,21H,1-2H3	UDEVTWPVQPLQNN-UHFFFAOYSA-N		chebi:46640		reaxys	265798;	;formula	C21H19NO2
chebi:124697				1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		561.630	C30H35N5O6	InChI=1S/C30H35N5O6/c1-19-14-35(20(2)17-36)29(37)23-5-4-6-24(33-30(38)32-22-7-8-25-26(13-22)40-18-39-25)28(23)41-27(19)16-34(3)15-21-9-11-31-12-10-21/h4-13,19-20,27,36H,14-18H2,1-3H3,(H2,32,33,38)/t19-,20-,27+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CN(C)CC5=CC=NC=C5)[C@H](C)CO	NCLMVBXMEZWKRK-DVHCVUMVSA-N				lincs	LSM-36139;	;formula	C30H35N5O6
chebi:10214				alpha-Antiarin		566.638	C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4C[C@@H](O)[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O	alpha-Antiarin	InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22+,23-,24-,25+,26+,27+,28+,29+/m1/s1	C29H42O11	MFIXZHBJWSBQJA-OZQKXHGLSA-N	Antiarigenin 3-O-beta-D-antiaroside		chebi:38092		cas	23605-05-2;	;kegg	C08847;	;knapsack	C00003601;	;formula	C29H42O11
chebi:37448		chebi:11556	chebi:19534	chebi:57961		2-dehydro-3-deoxy-L-fuconate		3,6-dideoxy-L-threo-hex-2-ulosonate	C[C@H](O)[C@@H](O)CC(=O)C([O-])=O	161.13270	FRIWJYNKZPJVRL-IMJSIDKUSA-M	2-dehydro-3-deoxy-L-fuconate	C6H9O5	InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4-/m0/s1		chebi:33769	chebi:24961		formula	C6H9O5	161.13270
chebi:105724				3-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-diethoxy-2-sulfanylidene-1H-quinazolin-4-one		430.519	CCOC1=C(C=C2C(=C1)C(=O)N(C(=S)N2)CCC3=CC(=C(C=C3)OC)OC)OCC	C22H26N2O5S	InChI=1S/C22H26N2O5S/c1-5-28-19-12-15-16(13-20(19)29-6-2)23-22(30)24(21(15)25)10-9-14-7-8-17(26-3)18(11-14)27-4/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,23,30)	FPVIIGUVSYHBAD-UHFFFAOYSA-N				lincs	LSM-17086;	;formula	C22H26N2O5S
chebi:34820				levuglandin D2		C20H32O5	(5Z,13E,15S)-15-hydroxy-9,11-dioxo-9,10-secoprosta-5,13-dienoic acid	Levuglandin D2	9,10-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoate	352.46508	CCCCC[C@H](O)\\C=C\\[C@H]([C@@H](C\\C=C/CCCC(O)=O)C=O)C(C)=O	9,10-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoic acid	InChI=1S/C20H32O5/c1-3-4-7-11-18(23)13-14-19(16(2)22)17(15-21)10-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19-/m0/s1	LGD2	MLLWPVVMXGUOHD-QNUMDXCLSA-N	(5Z,8R,9R,10E,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid		chebi:36142		kegg	C13808;	;formula	C20H32O5;	;lipid_maps_instance	LMFA03100002
chebi:98056				1-[(2R,3S,6R)-6-[2-(4-benzyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-chlorophenyl)urea		QIJBHKKZJCMHEO-VJBWXMMDSA-N	C1C[C@@H]([C@@H](O[C@H]1CCN2C=C(N=N2)CC3=CC=CC=C3)CO)NC(=O)NC4=CC(=CC=C4)Cl	469.965	C24H28ClN5O3	InChI=1S/C24H28ClN5O3/c25-18-7-4-8-19(14-18)26-24(32)27-22-10-9-21(33-23(22)16-31)11-12-30-15-20(28-29-30)13-17-5-2-1-3-6-17/h1-8,14-15,21-23,31H,9-13,16H2,(H2,26,27,32)/t21-,22+,23+/m1/s1				lincs	LSM-9435;	;formula	C24H28ClN5O3
chebi:86012				oxetanocin A		(-)-oxetanocin	9-[(2R,3R,4S)-3,4-bis(hydroxymethyl)-2-oxetanyl]adenine	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]1CO	251.24190	LMJVXGOFWKVXAW-OXOINMOOSA-N	oxetanocin	NK 84-0218	InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(2-17)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,10-/m1/s1	(-)-oxetanocin A	C10H13N5O3	9-((2'R,3'R,4'S)-3',4'-bis(hydroxymethyl)-2'-oxetanyl)adenine	[(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)oxetane-2,3-diyl]dimethanol		chebi:15734		cas	103913-16-2;	;patent	EP0290817;	;reaxys	4297990;	;formula	C10H13N5O3;	;pmid	2787618	3025147
chebi:31866				Mosapramine dihydrochloride		Cremin (TN)	Mosapramine dihydrochloride	C28H35ClN4O.2HCl				cas	98043-60-8;	;kegg	D01548;	;formula	C28H35ClN4O.2HCl
chebi:117848				(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		525.724	InChI=1S/C31H47N3O4/c1-23-19-34(24(2)22-35)31(36)28-18-27(32(4)5)15-16-29(28)38-25(3)12-10-11-17-37-30(23)21-33(6)20-26-13-8-7-9-14-26/h7-9,13-16,18,23-25,30,35H,10-12,17,19-22H2,1-6H3/t23-,24-,25+,30-/m1/s1	C31H47N3O4	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	OPCOPDBCCFUTHV-ZASNTINBSA-N		chebi:24995		lincs	LSM-29297;	;formula	C31H47N3O4
chebi:63139				D-galactal		2,6-anhydro-5-deoxy-D-arabino-hex-5-enitol	146.14120	D-(+)-galactal	InChI=1S/C6H10O4/c7-3-5-6(9)4(8)1-2-10-5/h1-2,4-9H,3H2/t4-,5-,6-/m1/s1	C6H10O4	galactal	OC[C@H]1OC=C[C@@H](O)[C@H]1O	YVECGMZCTULTIS-HSUXUTPPSA-N	d-Galactal		chebi:63140		cas	29485-85-6;	;metacyc	CPD0-1300;	;reaxys	81690;	;formula	C6H10O4;	;pmid	8154046
chebi:15569		chebi:7095	chebi:12435	chebi:10837		N-(carboxyaminomethyl)urea		(carbamoylamino)methylcarbamic acid	N-(Carboxyaminomethyl)urea	HEQOQFYJHRGZCD-UHFFFAOYSA-N	133.10610	InChI=1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)	[(aminocarbonyl)amino]methylcarbamic acid	ureidomethylcarbamic acid	C3H7N3O3	[(carbamoylamino)methyl]carbamic acid	NC(=O)NCNC(O)=O				kegg	C06382;	;formula	C3H7N3O3
chebi:89868				PC(o-18:2(9Z,12Z)/22:0)		Lecithin	(2-{[(2R)-2-(docosanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	828.238	PC(18:2w6/22:0)	PC ae C40:2	DMPIMBNFIDOLGO-DTRJYZOJSA-N	PC(O-40:2)	Phosphatidylcholine(18:2w6/22:0)	O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])CCCCCCCC/C=C\\C/C=C\\CCCCC	PC(18:2/22:0)	GPCho(40:2)	PC(40:2)	PC(18:2n6/22:0)	1-Linoleyl-2-behenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(40:2)	GPCho(18:2n6/22:0)	C48H94NO7P	Phosphatidylcholine(18:2n6/22:0)	Phosphatidylcholine(18:2/22:0)	GPCho(18:2w6/22:0)	GPCho(18:2/22:0)	InChI=1S/C48H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,47H,6-14,16,18-20,22,24-46H2,1-5H3/b17-15-,23-21-/t47-/m1/s1		chebi:36313		hmdb	HMDB13437;	;pmid	24023812;	;formula	C48H94NO7P
chebi:20052				3-hydroxy-5-oxohexanoyl-CoA		CC(=O)CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C27H44N7O19P3S	InChI=1S/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15?,16-,20-,21-,22+,26-/m1/s1	3-Hydroxy-5-oxohexanoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-5-oxohexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	3-hydroxy-5-oxohexanoyl-coenzyme A	895.66132	LTOOEXBCTAXFSU-SNIDVWGTSA-N	adenosine 3'-phosphoric acid 5'-[diphosphoric acid P(2)-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(3-hydroxy-5-oxohexanoylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester		chebi:61903	chebi:61902		um-bbd_compid	c0029;	;kegg	C16273;	;formula	C27H44N7O19P3S
chebi:102973				2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		397.468	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=NC=C4	C22H27N3O4	ISIKKEOWKJPDMG-JXYHXMIBSA-N	InChI=1S/C22H27N3O4/c1-25(2)15-3-4-19-17(9-15)18-10-16(28-20(13-26)22(18)29-19)11-21(27)24-12-14-5-7-23-8-6-14/h3-9,16,18,20,22,26H,10-13H2,1-2H3,(H,24,27)/t16-,18-,20-,22+/m0/s1				lincs	LSM-14319;	;formula	C22H27N3O4
chebi:113090				N-[2,5-dimethoxy-4-[[2-(4-morpholinyl)-1-oxoethyl]amino]phenyl]benzamide		SAPNDXAWFRWBHK-UHFFFAOYSA-N	C21H25N3O5	COC1=CC(=C(C=C1NC(=O)C2=CC=CC=C2)OC)NC(=O)CN3CCOCC3	InChI=1S/C21H25N3O5/c1-27-18-13-17(23-21(26)15-6-4-3-5-7-15)19(28-2)12-16(18)22-20(25)14-24-8-10-29-11-9-24/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,25)(H,23,26)	399.441		chebi:22702		lincs	LSM-24500;	;formula	C21H25N3O5
chebi:131178				6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-pyranone		SGJNQVTUYXCBKH-UHFFFAOYSA-N	InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H	C1=CC(=C(C=C1C=CC2=CC(=CC(=O)O2)O)O)O	246.216	C13H10O5				lincs	LSM-2144;	;formula	C13H10O5
chebi:81940				Piperophos		C14H28NO3PS2	CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C	InChI=1S/C14H28NO3PS2/c1-4-10-17-19(20,18-11-5-2)21-12-14(16)15-9-7-6-8-13(15)3/h13H,4-12H2,1-3H3	UNLYSVIDNRIVFJ-UHFFFAOYSA-N	353.48100				cas	24151-93-7;	;kegg	C18758;	;formula	C14H28NO3PS2
chebi:71111				N-tricosenoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		1-O-beta-D-glucosyl-15-methyl-N-tricosenoylhexadecasphing-4-enine	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	C46H87NO8		chebi:70815		formula	C46H87NO8
chebi:126768				1-[(3R,9R,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C34H46ClN5O8S	XQVZVPLVZQHPJK-BVISUOFCSA-N	720.278	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl	InChI=1S/C34H46ClN5O8S/c1-21-18-40(22(2)20-41)33(42)29-17-27(36-34(43)37-32-24(4)38-48-25(32)5)12-15-30(29)47-23(3)9-7-8-16-46-31(21)19-39(6)49(44,45)28-13-10-26(35)11-14-28/h10-15,17,21-23,31,41H,7-9,16,18-20H2,1-6H3,(H2,36,37,43)/t21-,22-,23-,31+/m1/s1		chebi:24995		lincs	LSM-38331;	;formula	C34H46ClN5O8S
chebi:124313				3-cyclohexyl-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[[(4-methoxyanilino)-oxomethyl]amino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		581.704	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	C31H43N5O6	InChI=1S/C31H43N5O6/c1-20-17-36(21(2)19-37)29(38)26-16-24(33-30(39)32-23-10-13-25(41-4)14-11-23)12-15-27(26)42-28(20)18-35(3)31(40)34-22-8-6-5-7-9-22/h10-16,20-22,28,37H,5-9,17-19H2,1-4H3,(H,34,40)(H2,32,33,39)/t20-,21-,28-/m1/s1	RJROVUFZJIAJHT-UMQWNRPGSA-N				lincs	LSM-35755;	;formula	C31H43N5O6
chebi:104950				2-(2-furanyl)-4-mercapto-3-(4-methylphenyl)-6-oxo-1,2-dihydropyrimidine-5-carbonitrile		VFIRJYJMECEAGF-UHFFFAOYSA-N	311.360	InChI=1S/C16H13N3O2S/c1-10-4-6-11(7-5-10)19-14(13-3-2-8-21-13)18-15(20)12(9-17)16(19)22/h2-8,14,22H,1H3,(H,18,20)	C16H13N3O2S	CC1=CC=C(C=C1)N2C(NC(=O)C(=C2S)C#N)C3=CC=CO3				lincs	LSM-16313;	;formula	C16H13N3O2S
chebi:67117				trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate		991.25990	InChI=1S/C55H92O11P2/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-63-68(61,62)66-55-54(57)53(56)52(65-55)41-64-67(58,59)60/h21,23,25,27,29,31,33,35,37,39,52-57H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,61,62)(H2,58,59,60)/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54-,55+/m1/s1	NUWRQHMMPHBACN-VSQGLHABSA-N	decaprenyl-phosphoryl-beta-D-5-phosphoribose	trans,polycis-decaprenylphospho-beta-D-ribofuranose 5-phosphate	1-O-[{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}(hydroxy)phosphoryl]-5-O-phosphono-beta-D-ribofuranose	C55H92O11P2	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O		chebi:26185		metacyc	CPD-12039;	;formula	C55H92O11P2;	;pmid	15878857
chebi:131874				HEPE(1-)		hydroxyicosapentaenoates	HEPE anion	HEPE anions	hydroxyeicosapentaenoate	hydroxyicosapentaenoate		chebi:62937	chebi:131871		formula	
chebi:116690				3,3,3-trifluoro-2-[[(4-hydroxyanilino)-oxomethyl]amino]-2-phenylpropanoic acid ethyl ester		InChI=1S/C18H17F3N2O4/c1-2-27-15(25)17(18(19,20)21,12-6-4-3-5-7-12)23-16(26)22-13-8-10-14(24)11-9-13/h3-11,24H,2H2,1H3,(H2,22,23,26)	CCOC(=O)C(C1=CC=CC=C1)(C(F)(F)F)NC(=O)NC2=CC=C(C=C2)O	C18H17F3N2O4	382.334	XNQRDTCMTZHLJL-UHFFFAOYSA-N				lincs	LSM-28145;	;formula	C18H17F3N2O4
chebi:17982		chebi:20154	chebi:20692	chebi:12203		6-acetamido-3-oxohexanoate		InChI=1S/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-1	GICCYAKQXAHHKY-UHFFFAOYSA-M	CC(=O)NCCCC(=O)CC([O-])=O	186.18522	C8H12NO4	6-acetamido-3-oxohexanoate		chebi:35973		kegg	C03682;	;formula	C8H12NO4
chebi:30850		chebi:1663	chebi:20197		3-propylmalic acid		C7H12O5	LOLHYFQEDPGSHZ-UHFFFAOYSA-N	176.16718	3-propylmalic acid	CCCC(C(O)C(O)=O)C(O)=O	2-hydroxy-3-propylbutanedioic acid	InChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)		chebi:61355	chebi:35692	chebi:52618		kegg	C02123;	;formula	C7H12O5
chebi:2780				Apoatropine		271.355	WPUIZWXOSDVQJU-UHFFFAOYSA-N	InChI=1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3	CN1C2CCC1C[C@H](C2)OC(=O)C(=C)c1ccccc1	C17H21NO2	Apoatropine		chebi:25384		cas	500-55-0;	;kegg	C10843;	;knapsack	C00002275;	;formula	C17H21NO2
chebi:96948				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@H](C)CO	C29H39N5O4	521.652	InChI=1S/C29H39N5O4/c1-22-17-33(23(2)20-35)29(36)10-7-15-34-25(16-30-31-34)21-37-28(22)19-32(3)18-24-11-13-27(14-12-24)38-26-8-5-4-6-9-26/h4-6,8-9,11-14,16,22-23,28,35H,7,10,15,17-21H2,1-3H3/t22-,23-,28-/m1/s1	CUSMSBFNEHNGNQ-MVOZIGHISA-N		chebi:35618		lincs	LSM-8327;	;formula	C29H39N5O4
chebi:105430				1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazepane		C13H15ClF3NO2S	InChI=1S/C13H15ClF3NO2S/c14-11-6-5-10(13(15,16)17)9-12(11)21(19,20)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8H2	VLSJGDUOMYWSIU-UHFFFAOYSA-N	C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(F)(F)F)Cl	341.778		chebi:35358		lincs	LSM-16793;	;formula	C13H15ClF3NO2S
chebi:110660				N-[(5R,6S,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		SKGDHEHUMDACHN-RHGYRFJNSA-N	C27H34FN3O6	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3F	515.575	InChI=1S/C27H34FN3O6/c1-17-13-31(27(34)20-8-6-7-9-22(20)28)18(2)15-37-23-12-19(29-25(32)16-35-4)10-11-21(23)26(33)30(3)14-24(17)36-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,29,32)/t17-,18+,24-/m0/s1		chebi:24995		lincs	LSM-22105;	;formula	C27H34FN3O6
chebi:36272				tungstic acid		H2O4W	tungstic(VI) acid	249.85348	[H]O[W](=O)(=O)O[H]	H2WO4	dihydroxidodioxidotungsten	InChI=1S/2H2O.2O.W/h2*1H2;;;/q;;;;+2/p-2	dihydrogen wolframate	[WO2(OH)2]	CMPGARWFYBADJI-UHFFFAOYSA-L				cas	7783-03-1;	;gmelin	82224;	;formula	H2O4W
chebi:104448				2-methoxy-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C	393.478	C20H31N3O5	JPYQBBUSLGAIKR-DEYYWGMASA-N	InChI=1S/C20H31N3O5/c1-13-9-21-14(2)11-28-17-7-6-15(22-19(24)12-26-4)8-16(17)20(25)23(3)10-18(13)27-5/h6-8,13-14,18,21H,9-12H2,1-5H3,(H,22,24)/t13-,14-,18-/m0/s1		chebi:24995		lincs	LSM-15812;	;formula	C20H31N3O5
chebi:105501				3-(3,4-dimethylanilino)-1-(4-methylphenyl)-2-propen-1-one		CC1=CC=C(C=C1)C(=O)C=CNC2=CC(=C(C=C2)C)C	265.350	C18H19NO	CIAMLHZCZHEMRV-UHFFFAOYSA-N	InChI=1S/C18H19NO/c1-13-4-7-16(8-5-13)18(20)10-11-19-17-9-6-14(2)15(3)12-17/h4-12,19H,1-3H3				lincs	LSM-16864;	;formula	C18H19NO
chebi:88704				4-Hydroxy-5-(phenyl)-valeric acid-O-glucuronide		(2R,3R,4R,5S)-3,4,5-trihydroxy-6-[(4-hydroxy-5-phenylpentanoyl)oxy]oxane-2-carboxylic acid	InChI=1S/C17H22O9/c18-10(8-9-4-2-1-3-5-9)6-7-11(19)25-17-14(22)12(20)13(21)15(26-17)16(23)24/h1-5,10,12-15,17-18,20-22H,6-8H2,(H,23,24)/t10?,12-,13-,14+,15-,17?/m1/s1	IMTGYVWDOAJQQP-UFZVYEDBSA-N	C17H22O9	370.352	C=1C=C(C=CC1)CC(CCC(OC2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)C(=O)O)=O)O				hmdb	HMDB59980;	;pmid	22827565;	;formula	C17H22O9
chebi:18365		chebi:11160	chebi:18905	chebi:515		naphthalene-1,3,6,8-tetrol		InChI=1S/C10H8O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1-4,11-14H	192.16812	1,3,6,8-Tetrahydroxynaphthalene	Oc1cc(O)c2c(O)cc(O)cc2c1	C10H8O4	naphthalene-1,3,6,8-tetrol	BCMKHWMDTMUUSI-UHFFFAOYSA-N	1,3,6,8-Naphthalenetetrol				cas	18512-30-6;	;kegg	C04033;	;knapsack	C00000548;	;formula	C10H8O4
chebi:34393				4-chloro-3,5-dimethylphenol		parachlorometaxylenol	Benzytol	chloro-xylenol	4-chloro-3,5-dimethylphenol	p-chloro-m-xylenol	3,5-dimethyl-4-chlorophenol	PCMX	Dettol	InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3	cloroxilenol	156.60900	2-chloro-5-hydroxy-m-xylene	2-chloro-5-hydroxy-1,3-dimethylbenzene	p-chloro-3,5-xylenol	chloroxylenol	4-chloro-1-hydroxy-3,5-dimethylbenzene	Cc1cc(O)cc(C)c1Cl	2-Chloro-m-xylenol	4-chloro-m-xylenol	OSDLLIBGSJNGJE-UHFFFAOYSA-N	chloroxylenolum	C8H9ClO				lincs	LSM-19962;	;kegg	C14715	D03473;	;formula	C8H9ClO;	;cas	88-04-0;	;patent	US2350677;	;reaxys	1862539
chebi:100472				2-[(3R,6aS,8R,10aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(1-piperidinyl)ethanone		446.537	C1CCN(CC1)C(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3CC4=CC5=C(C=C4)OCO5)O	C24H34N2O6	TYHBJRPCTKOJBR-ISHFTEKXSA-N	InChI=1S/C24H34N2O6/c27-18-13-26(12-17-4-7-21-22(10-17)31-16-30-21)20-6-5-19(32-23(20)15-29-14-18)11-24(28)25-8-2-1-3-9-25/h4,7,10,18-20,23,27H,1-3,5-6,8-9,11-16H2/t18-,19-,20+,23-/m1/s1				lincs	LSM-11846;	;formula	C24H34N2O6
chebi:86260				1-tetracosanoyl-sn-glycero-3-phosphocholine		(2R)-2-hydroxy-3-(tetracosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	1-lignoceroyl-GPC (24:0)	LPC(24:0)	Lysophosphatidylcholine(24:0)	SKJMUADLQLZAGH-WJOKGBTCSA-N	C32H66NO7P	GPC(24:0)	607.84270	InChI=1S/C32H66NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(35)38-29-31(34)30-40-41(36,37)39-28-27-33(2,3)4/h31,34H,5-30H2,1-4H3/t31-/m1/s1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C	PC(24:0)	1-Lignoceroyl-glycero-3-phosphocholine	LysoPC(24:0)	LyPC(24:0)	1-lignoceroyl-GPC	LPC(24:0/0:0)	GPC(24:0/0:0)	LysoPC(24:0/0:0)	LyPC(24:0/0:0)	Lysophosphatidylcholine(24:0/0:0)	PC(24:0/0:0)		chebi:58168	chebi:74470		cas	325171-59-3;	;hmdb	HMDB10405;	;pmid	21359215;	;formula	C32H66NO7P;	;lipid_maps_instance	LMGP01050057
chebi:77738				(S)-verapamil(1+)		(4S)-4-cyano-4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylhexan-1-aminium	(S)-verapamil(1+)				formula	
chebi:71016				ouabagenin		g-strophanthidin	[H][C@@]12CC[C@]3(O)C[C@@H](O)C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1	438.51130	BXSABLKMKAINIU-QOHCMMFCSA-N	C23H34O8	InChI=1S/C23H34O8/c1-20-9-16(26)19-15(23(20,30)5-3-14(20)12-6-18(28)31-10-12)2-4-21(29)8-13(25)7-17(27)22(19,21)11-24/h6,13-17,19,24-27,29-30H,2-5,7-11H2,1H3/t13-,14+,15+,16+,17+,19+,20+,21-,22+,23-/m0/s1	1beta,3beta,5,11alpha,14,19-hexahydroxy-5beta-card-20(22)-enolide		chebi:36836		beilstein	60306;	;cas	508-52-1;	;pmid	8868282	16479248	5819775	19294722	7739045	18183567	5589128	19757104;	;formula	C23H34O8;	;reaxys	60306
chebi:6437				levetiracetam		UCB-L 059	170.20900	C8H14N2O2	(-)-(S)-alpha-ethyl-2-oxo-1-pyrrolidineacetamide	levetiracetam	levetiracetamum	Keppra	Levetiracetam	InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1	HPHUVLMMVZITSG-LURJTMIESA-N	(2S)-2-(2-oxopyrrolidin-1-yl)butanamide	(S)-(-)-alpha-ethyl-2-oxo-1-pyrrolidineacetamide	(S)-alpha-ethyl-2-oxo-1-pyrrolidineacetamide	CC[C@H](N1CCCC1=O)C(N)=O		chebi:74223		wikipedia	Levetiracetam;	;lincs	LSM-5603;	;kegg	C07841	D00709;	;formula	C8H14N2O2;	;cas	102767-28-2;	;drugbank	DB01202;	;pmid	22119754	22321334;	;reaxys	8407472
chebi:73446				Asp-Asp		DD	L-alpha-aspartyl-L-aspartic acid	C8H12N2O7	248.19010	N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O	FRYULLIZUDQONW-IMJSIDKUSA-N	L-Asp-L-Asp	D-D	InChI=1S/C8H12N2O7/c9-3(1-5(11)12)7(15)10-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H,10,15)(H,11,12)(H,13,14)(H,16,17)/t3-,4-/m0/s1		chebi:46761		hmdb	HMDB28749;	;reaxys	1729337;	;formula	C8H12N2O7
chebi:46898		chebi:39859	chebi:34634		cholesteryl oleate		CE(18:1)	CHOLESTERYL OLEATE	Cholesteryl cis-9-octadecenoate	Cholesteryl oleate	Cholest-5-en-3-beta-yl oleate	cholesteryl (9Z-octadecenoate)	oleoylcholesterol	RJECHNNFRHZQKU-RMUVNZEASA-N	18:1 Cholesteryl ester	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C/CCCCCCCC)[C@H](C)CCCC(C)C	cholesteryl cis-9-octadecenoate	651.09962	(3beta)-cholest-5-en-3-ol, (Z)-9-octadecenoate	cholest-5-en-3-yl (9Z)-9-octadecenoate	InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1	(3beta)-cholest-5-en-3-yl (9Z)-octadec-9-enoate	CE(18:1(9Z))	C45H78O2		chebi:46900		beilstein	2343071;	;pdbechem	2OB;	;kegg	C14641;	;formula	C45H78O2	651.09962;	;lipid_maps_instance	LMST01020003;	;cas	303-43-5;	;pmid	25528432	25188363;	;reaxys	2343071
chebi:62002				galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-)		InChI=1S/C149H270N2O78P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-104(169)208-88(66-60-54-48-42-35-29-23-17-11-5)72-106(171)215-132-108(151-102(167)71-87(65-59-53-47-41-34-28-22-16-10-4)207-103(168)67-61-55-49-43-36-30-24-18-12-6)138(204-82-98-112(175)131(214-105(170)70-86(159)64-58-52-46-40-33-27-21-15-9-3)107(139(211-98)229-233(200,201)202)150-101(166)69-85(158)63-57-51-45-39-32-26-20-14-8-2)213-100(130(132)226-230(191,192)193)84-206-148(146(187)188)74-95(223-149(147(189)190)73-89(160)109(172)125(224-149)91(162)76-153)129(128(225-148)93(164)78-155)219-144-122(185)134(136(227-231(194,195)196)126(217-144)92(163)77-154)222-145-123(186)135(137(228-232(197,198)199)127(218-145)94(165)81-203-141-119(182)116(179)117(180)124(216-141)90(161)75-152)221-143-121(184)133(220-142-120(183)115(178)111(174)97(80-157)210-142)113(176)99(212-143)83-205-140-118(181)114(177)110(173)96(79-156)209-140/h85-100,107-145,152-165,172-186H,7-84H2,1-6H3,(H,150,166)(H,151,167)(H,187,188)(H,189,190)(H2,191,192,193)(H2,194,195,196)(H2,197,198,199)(H2,200,201,202)/p-10/t85-,86-,87-,88-,89-,90+,91-,92+,93-,94+,95-,96-,97-,98-,99-,100-,107-,108-,109-,110+,111-,112-,113-,114+,115+,116+,117+,118-,119+,120-,121-,122+,123+,124-,125-,126-,127-,128-,129-,130-,131-,132-,133+,134-,135-,136-,137-,138-,139-,140+,141+,142-,143-,144-,145-,148-,149-/m1/s1	[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP([O-])(=O)[O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]7[C@@H](C[C@](O[C@@]7([C@@H](CO)O)[H])(OC[C@@H]8[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]9[C@H]([C@@H]([C@H]([C@H](O9)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O8)C([O-])=O)O[C@]%10(C([O-])=O)C[C@@H](O)[C@H]([C@](O%10)([C@H](O)CO)[H])O)O)O	3451.526	SCHCLYNSYWDAGC-BYLJMSECSA-D	galactosyl-glucosyl2-heptosyl3-KDO2-lipid A-bisphosphate(10-)	C149H260N2O78P4	galactosyl-(glucosyl)2-heptosyl-(phosphoheptosyl)2-(Kdo)2-lipid A-bisphosphate		chebi:60086		metacyc	CPD0-937;	;formula	C149H260N2O78P4
chebi:128167				[(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone		416.513	InChI=1S/C26H28N2O3/c1-31-20-10-7-17(8-11-20)5-6-18-9-12-23-22(15-18)25-21(24(16-29)27-23)13-14-28(25)26(30)19-3-2-4-19/h7-12,15,19,21,24-25,27,29H,2-4,13-14,16H2,1H3/t21-,24+,25-/m0/s1	C26H28N2O3	COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)N[C@@H]([C@H]4[C@@H]3N(CC4)C(=O)C5CCC5)CO	HRBBGOIDWGNITJ-GPUOULLFSA-N				lincs	LSM-39722;	;formula	C26H28N2O3
chebi:111717				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		LDEMJBAJJXLTPL-IKBQMQIHSA-N	595.689	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO	C34H37N5O5	InChI=1S/C34H37N5O5/c1-22-19-39(23(2)21-40)32(41)18-26-17-27(36-33(42)25-13-15-35-16-14-25)11-12-30(26)44-31(22)20-38(3)34(43)37-29-10-6-8-24-7-4-5-9-28(24)29/h4-17,22-23,31,40H,18-21H2,1-3H3,(H,36,42)(H,37,43)/t22-,23+,31-/m1/s1				lincs	LSM-23131;	;formula	C34H37N5O5
chebi:99693				LSM-11072		C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC	C25H35N3O6	XYLRKRISJMFHFX-CPNAEOBWSA-N	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20-,21-,22-/m0/s1	473.563		chebi:24995		lincs	LSM-11072;	;formula	C25H35N3O6
chebi:117816				1-cyclohexyl-3-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C35H53N5O5	623.827	InChI=1S/C35H53N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,41H,5-12,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26+,27-,33+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	NGSMHOKAGHIENU-LIHQSLCGSA-N		chebi:24995		lincs	LSM-29265;	;formula	C35H53N5O5
chebi:123103				1-[(1S,3S,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-methoxyphenyl)urea		XMRNAPLDHHXMNZ-VANZEMCSSA-N	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)N5CCC6=CC=CC=C6C5	C31H33N3O6	543.611	InChI=1S/C31H33N3O6/c1-38-23-9-6-21(7-10-23)32-31(37)33-22-8-11-27-25(14-22)26-15-24(39-28(18-35)30(26)40-27)16-29(36)34-13-12-19-4-2-3-5-20(19)17-34/h2-11,14,24,26,28,30,35H,12-13,15-18H2,1H3,(H2,32,33,37)/t24-,26+,28-,30-/m0/s1				lincs	LSM-34546;	;formula	C31H33N3O6
chebi:107863				3-[[2-(6-methoxy-3-benzofuranyl)-1-oxoethyl]amino]benzoic acid methyl ester		C19H17NO5	InChI=1S/C19H17NO5/c1-23-15-6-7-16-13(11-25-17(16)10-15)9-18(21)20-14-5-3-4-12(8-14)19(22)24-2/h3-8,10-11H,9H2,1-2H3,(H,20,21)	339.343	COC1=CC2=C(C=C1)C(=CO2)CC(=O)NC3=CC=CC(=C3)C(=O)OC	HVAQIORIMRNQHZ-UHFFFAOYSA-N		chebi:48470		lincs	LSM-19240;	;formula	C19H17NO5
chebi:109354				1-[3-(2-bromo-4-chlorophenoxy)propyl]-4-methylpiperidine		346.690	JEPORSKVSUFAPU-UHFFFAOYSA-N	C15H21BrClNO	CC1CCN(CC1)CCCOC2=C(C=C(C=C2)Cl)Br	InChI=1S/C15H21BrClNO/c1-12-5-8-18(9-6-12)7-2-10-19-15-4-3-13(17)11-14(15)16/h3-4,11-12H,2,5-10H2,1H3		chebi:35618		lincs	LSM-20752;	;formula	C15H21BrClNO
chebi:127267				1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-10-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		554.660	ZCTHAUMPHRHCFX-RRQZXNHTSA-N	C28H34N4O6S	InChI=1S/C28H34N4O6S/c1-18-15-32(19(2)17-33)27(34)22-12-8-14-24(30-39(4,36)37)26(22)38-25(18)16-31(3)28(35)29-23-13-7-10-20-9-5-6-11-21(20)23/h5-14,18-19,25,30,33H,15-17H2,1-4H3,(H,29,35)/t18-,19-,25+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO				lincs	LSM-38827;	;formula	C28H34N4O6S
chebi:17737		chebi:23646	chebi:14130	chebi:4451		desmosterol		InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1	cholesta-5,24-dien-3beta-ol	Cholesta-5,24-dien-3beta-ol	384.63766	3beta-cholesta-5,24-dien-3-ol	Desmosterol	C27H44O	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC=C(C)C	24-Dehydrocholesterol	AVSXSVCZWQODGV-DPAQBDIFSA-N		chebi:35348		wikipedia	Desmosterol;	;cas	313-04-2;	;kegg	C01802;	;hmdb	HMDB02719;	;formula	C27H44O;	;lipid_maps_instance	LMST01010016;	;metacyc	DESMOSTEROL-CPD;	;pmid	19115107	5432584	24095826	24378747	23042211;	;knapsack	C00023743;	;reaxys	2338693
chebi:94998				N3-cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine		InChI=1S/C23H25N5/c1-14(2)16-5-3-15(4-6-16)13-28-12-11-18-20(28)10-9-19-21(18)22(24)27-23(26-19)25-17-7-8-17/h3-6,9-12,14,17H,7-8,13H2,1-2H3,(H3,24,25,26,27)	C23H25N5	AVXQPEKZIGPIJW-UHFFFAOYSA-N	371.479	CC(C)C1=CC=C(C=C1)CN2C=CC3=C2C=CC4=C3C(=NC(=N4)NC5CC5)N				lincs	LSM-6224;	;formula	C23H25N5
chebi:29700		chebi:76805		tylactone		tylactone	(4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4,6-dihydroxy-5,9,13,15-tetramethyloxacyclohexadeca-11,13-diene-2,10-dione	Protylonolide	Tylactone	C23H38O5	CC[C@H]1C[C@@H](C)C(=O)\\C=C\\C(\\C)=C\\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O	394.54480	YJSXTLYNFBFHAT-HJOMEYPASA-N	20-Dsdr	20-Deoxo-12,13-desepoxy-12,13-dehydrorosaranolide	20-deoxo-23-deoxytylonolide	InChI=1S/C23H38O5/c1-7-18-12-15(4)19(24)10-9-14(3)11-16(5)21(8-2)28-22(26)13-20(25)17(6)23(18)27/h9-11,15-18,20-21,23,25,27H,7-8,12-13H2,1-6H3/b10-9+,14-11+/t15-,16+,17+,18+,20-,21-,23-/m1/s1		chebi:51689	chebi:25106		cas	74758-60-4;	;kegg	C12000;	;pmid	6735923	3733529	6833128	6511663	7118724;	;formula	C23H38O5;	;reaxys	5765520
chebi:82291				Benzo[j]fluoranthene		InChI=1S/C20H12/c1-2-8-15-13(5-1)11-12-17-16-9-3-6-14-7-4-10-18(19(14)16)20(15)17/h1-12H	KHNYNFUTFKJLDD-UHFFFAOYSA-N	252.30930	C20H12	c1ccc2c-3c(ccc2c1)-c1cccc2cccc-3c12				cas	205-82-3;	;kegg	C19196;	;formula	C20H12
chebi:113964				2-cyclopropyl-N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		490.657	RFSJWOMDBGLSJS-NMMYMHLASA-N	C26H38N2O5S	InChI=1S/C26H38N2O5S/c1-18(2)7-6-8-21-11-12-25-23(13-21)33-24(16-27(5)26(30)14-22-9-10-22)19(3)15-28(20(4)17-29)34(25,31)32/h11-13,18-20,22,24,29H,7,9-10,14-17H2,1-5H3/t19-,20+,24+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@H]1CN(C)C(=O)CC3CC3)[C@@H](C)CO		chebi:35618		lincs	LSM-25396;	;formula	C26H38N2O5S
chebi:80526				1-Fluorocyclohexadiene-cis,cis-1,2-diol		130.11700	C6H7FO2	AERDYPVCYXMHIV-NTSWFWBYSA-N	InChI=1S/C6H7FO2/c7-6(9)4-2-1-3-5(6)8/h1-5,8-9H/t5-,6+/m0/s1	O[C@H]1C=CC=C[C@]1(O)F				kegg	C16484;	;formula	C6H7FO2
chebi:94782				4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(1-pyrrolidinyl)propoxy]quinazoline		450.506	C25H27FN4O3	InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3	XXJWYDDUDKYVKI-UHFFFAOYSA-N	CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NC4=CC(=C(C=C43)OC)OCCCN5CCCC5		chebi:35618		lincs	LSM-5926;	;formula	C25H27FN4O3
chebi:67872				Maklamicin, (rel)-		[H][C@@]12C[C@@H](C)CC[C@@]1([H])[C@]1(C)C(=O)C3=C(O)[C@@]4(C[C@@H](C[C@@H](C)O)C(CO)=C[C@@]4(C)C\\C=C\\[C@@H](C)[C@]1([H])C=C2)OC3=O	rel-(1S,3R,6R,8E,10R,11S,14S,16S,19R,20S)-25-Hydroxy-4-(hydroxymethyl)-3-[(2R)-2-hydroxypropyl]-6,10,16,20-tetramethyl-24-oxapentacyclo[20.2.1.01,6.011,20.014,19]pentacosa-4,8,12,22(25)-tetraene-21, 23-dione	IQLRDTYLDFKBLR-KJURRLFSSA-N	C32H44O6	InChI=1S/C32H44O6/c1-18-8-10-25-21(13-18)9-11-24-19(2)7-6-12-30(4)15-23(17-33)22(14-20(3)34)16-32(30)28(36)26(29(37)38-32)27(35)31(24,25)5/h6-7,9,11,15,18-22,24-25,33-34,36H,8,10,12-14,16-17H2,1-5H3/b7-6+/t18-,19+,20+,21+,22+,24-,25+,30+,31+,32+/m0/s1	524.68820		chebi:50523		chemspider	26344099;	;pmid	21388191;	;formula	C32H44O6
chebi:78641				fatty alcohol 28:1		408.7436	C28H56O	Fatty alcohol 28:1	O[*]	octacosen-1-ol		chebi:24026		formula	C28H56O
chebi:89692				PC(18:1(11Z)/18:3(6Z,9Z,12Z))		PC(36:4)	1-Vaccenoyl-2-gamma-linolenoyl-sn-glycero-3-phosphocholine	Lecithin	Phosphatidylcholine(36:4)	PC(18:1w7/18:3w6)	1-Vaccenoyl-2-g-linolenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:1/18:3)	Phosphatidylcholine(18:1n7/18:3n6)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	C44H80NO8P	GPCho(18:1/18:3)	Phosphatidylcholine(18:1w7/18:3w6)	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15-18,21,23,27,29,42H,6-14,19-20,22,24-26,28,30-41H2,1-5H3/b17-15-,18-16-,23-21-,29-27-/t42-/m1/s1	PC aa C36:4	PC(18:1n7/18:3n6)	GPCho(18:1w7/18:3w6)	MRRFMOUCAPXWJC-SSCJOAGESA-N	GPCho(36:4)	782.083	PC(18:1/18:3)	trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)azanium	GPCho(18:1n7/18:3n6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08073;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H80NO8P;	;pmid	24023812
chebi:122987				2-[(1S,3S,4aR,9aS)-6-[[(4-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		CCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)F	C24H28FN3O5	InChI=1S/C24H28FN3O5/c1-2-9-26-22(30)12-17-11-19-18-10-16(7-8-20(18)33-23(19)21(13-29)32-17)28-24(31)27-15-5-3-14(25)4-6-15/h3-8,10,17,19,21,23,29H,2,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t17-,19+,21-,23-/m0/s1	457.496	UMXSQZGGXDMCPL-FTJYFCJYSA-N				lincs	LSM-34430;	;formula	C24H28FN3O5
chebi:77060				2,3,8,9-tetramethoxy-13-methyl-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene		InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3	2,3,8,9-tetramethoxy-13-methyl-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene	COc1cc2CC3N(C)C(Cc4cc(OC)c(OC)cc34)c2cc1OC	C21H25NO4	argemonine	QEOWCPFWLCIQSL-UHFFFAOYSA-N	355.42750		chebi:35618		formula	C21H25NO4
chebi:51353		chebi:12592	chebi:7256		N-carbamoyl-L-alpha-amino acid		NC(=O)N[C@@H]([*])C(O)=O	N-Carbamoyl-L-amino acid	N-Carbamoyl-L-2-amino acid	C3H5N2O3R	117.08340	N-carbamoyl-L-2-amino acid (a 2-ureido carboxylate)				kegg	C11529;	;formula	C3H5N2O3R
chebi:126027				(1R,2aR,8bR)-N-(3-fluorophenyl)-1-(hydroxymethyl)-2-[1-oxo-2-(2-pyridinyl)ethyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		C25H23FN4O3	InChI=1S/C25H23FN4O3/c26-16-6-5-8-18(12-16)28-25(33)29-14-21-24(19-9-1-2-10-20(19)29)22(15-31)30(21)23(32)13-17-7-3-4-11-27-17/h1-12,21-22,24,31H,13-15H2,(H,28,33)/t21-,22-,24+/m0/s1	446.474	PJKYSCCIDOXZLC-WPFOTENUSA-N	C1[C@H]2[C@H]([C@@H](N2C(=O)CC3=CC=CC=N3)CO)C4=CC=CC=C4N1C(=O)NC5=CC(=CC=C5)F				lincs	LSM-37594;	;formula	C25H23FN4O3
chebi:122171				3-oxo-4H-1,4-benzothiazine-6-carboxylic acid [2-[1-(1-methoxypropan-2-yl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester		CC1=CC(=C(N1C(C)COC)C)C(=O)COC(=O)C2=CC3=C(C=C2)SCC(=O)N3	C21H24N2O5S	InChI=1S/C21H24N2O5S/c1-12-7-16(14(3)23(12)13(2)9-27-4)18(24)10-28-21(26)15-5-6-19-17(8-15)22-20(25)11-29-19/h5-8,13H,9-11H2,1-4H3,(H,22,25)	SUFFQJSFEGGTBK-UHFFFAOYSA-N	416.493				lincs	LSM-33614;	;formula	C21H24N2O5S
chebi:29584		chebi:42746		GE2270A		1290.52700	(2S)-1-{[(4S)-2-{2-[(18S,25S,35S)-35-[(R)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-25-(1-methylethyl)-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1~2,5~.1~12,15~.1~19,22~.1~26,29~.0~6,11~]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}pyrrolidine-2-carboxamide (non-preferred name)	JMDULECOHIXMNX-VSZBTWEISA-N	GE2270A	[H]O[C@]([H])(c1c([H])c([H])c([H])c([H])c1[H])[C@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)c2nc(sc2C([H])([H])OC([H])([H])[H])[C@@]([H])(N([H])C(=O)c2nc(sc2C([H])([H])[H])[C@@]([H])(N([H])C(=O)c2nc(sc2[H])-c2c([H])c([H])c(nc2-c2nc(sc2[H])-c2nc1sc2[H])-c1nc(c([H])s1)C1=N[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[H])C([H])([H])O1)C([H])([H])C(=O)N([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]	InChI=1S/C56H55N15O10S6/c1-24(2)39-55-70-42(36(87-55)19-80-5)47(77)59-17-38(73)67-43(44(74)26-10-7-6-8-11-26)54-66-34(23-85-54)52-63-31(20-83-52)41-27(50-64-32(21-82-50)46(76)61-29(16-37(72)58-4)53-69-40(25(3)86-53)48(78)68-39)13-14-28(60-41)51-65-33(22-84-51)49-62-30(18-81-49)56(79)71-15-9-12-35(71)45(57)75/h6-8,10-11,13-14,20-24,29-30,35,39,43-44,74H,9,12,15-19H2,1-5H3,(H2,57,75)(H,58,72)(H,59,77)(H,61,76)(H,67,73)(H,68,78)/t29-,30-,35-,39-,43-,44+/m0/s1	C56H55N15O10S6		chebi:24995		pdbechem	GEA;	;kegg	C12068;	;formula	C56H55N15O10S6	1290.52700
chebi:80074				Aeruginopeptin 228A		InChI=1S/C52H68N8O15/c1-6-27(2)42-52(74)75-29(4)43(58-45(67)35(20-22-40(53)65)54-48(70)39(64)26-32-14-18-34(63)19-15-32)49(71)56-37(24-31-12-16-33(62)17-13-31)46(68)55-36-21-23-41(66)60(50(36)72)44(28(3)61)51(73)59(5)38(47(69)57-42)25-30-10-8-7-9-11-30/h7-19,27-29,35-39,41-44,61-64,66H,6,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67)/t27-,28+,29+,35-,36-,37-,38-,39+,41+,42-,43-,44-/m0/s1	1045.14090	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N2[C@H](O)CC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O	C52H68N8O15	UXBXSFBQJFREKB-ARBIPWNZSA-N		chebi:35213		kegg	C15746;	;formula	C52H68N8O15
chebi:110196				4-[(1R,2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-buten-2-one		278.430	C18H30O2	CC(=O)C=C[C@@H]1[C@]2(CCCC(C2CC[C@@]1(C)O)(C)C)C	SNUHZNCSBAQVJV-GLXGZUSZSA-N	InChI=1S/C18H30O2/c1-13(19)7-8-15-17(4)11-6-10-16(2,3)14(17)9-12-18(15,5)20/h7-8,14-15,20H,6,9-12H2,1-5H3/t14?,15-,17+,18-/m1/s1				lincs	LSM-21645;	;formula	C18H30O2
chebi:68439				beta-D-GalpNAc-(1->3)-alpha-D-GalpNAc		CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	C16H28N2O11	GalNAcbeta1-3GalNAcalpha	GalNAcb1-3GalNAca	424.40030	N-acetyl-beta-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine	beta-D-2-acetamido-2-deoxy-galactopyranosyl-(1->3)-alpha-D-2-acetamido-2-deoxy-galactopyranose	FJGXDMQHNYEUHI-RWUFDMEESA-N	2-acetamido-3-O-(2-acetamido-2-deoxy-beta-D-galactopyranosyl)-2-deoxy-alpha-D-galactopyranose	InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12+,13-,14-,15+,16+/m1/s1				pmid	19443021	25568069;	;formula	C16H28N2O11;	;reaxys	20449782
chebi:111284				2-hydroxy-4-[(2-hydroxy-4-methoxy-6-methylphenyl)-oxomethoxy]-6-methylbenzoic acid		CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)OC	C17H16O7	332.305	InChI=1S/C17H16O7/c1-8-5-11(7-12(18)14(8)16(20)21)24-17(22)15-9(2)4-10(23-3)6-13(15)19/h4-7,18-19H,1-3H3,(H,20,21)	GODLCSLPZIBRMG-UHFFFAOYSA-N				lincs	LSM-22740;	;formula	C17H16O7
chebi:79115				(2E)-9-hydroxynon-2-enoic acid		C9H16O3	OCCCCCC\\C=C\\C(O)=O	InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h5,7,10H,1-4,6,8H2,(H,11,12)/b7-5+	(2E)-9-hydroxynon-2-enoic acid	CHVXQERRIUDGMW-FNORWQNLSA-N	172.22150		chebi:79020	chebi:59202	chebi:59554	chebi:10615	chebi:131869		reaxys	1905542;	;formula	C9H16O3
chebi:67155				mycophenolate sodium		342.31890	[Na+].COc1c(C)c2COC(=O)c2c(O)c1C\\C=C(/C)CCC([O-])=O	mycophenolic acid sodium salt	Myfortic	DOZYTHNHLLSNIK-JOKMOOFLSA-M	InChI=1S/C17H20O6.Na/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3;/h4,20H,5-8H2,1-3H3,(H,18,19);/q;+1/p-1/b9-4+;	sodium (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate	mycophenolic acid monosodium salt	sodium mycophenolate	C17H19NaO6				cas	37415-62-6;	;kegg	D05095;	;pmid	21470310	22741942	22257543	22310598	22863029	21903891	21299636	22003898	22645323;	;formula	C17H19NaO6;	;reaxys	7507586
chebi:123919				N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		556.619	C27H39F3N4O5	InChI=1S/C27H39F3N4O5/c1-17-14-34(18(2)16-35)25(37)21-13-20(31-24(36)11-12-27(28,29)30)9-10-22(21)39-23(17)15-33(3)26(38)32-19-7-5-4-6-8-19/h9-10,13,17-19,23,35H,4-8,11-12,14-16H2,1-3H3,(H,31,36)(H,32,38)/t17-,18+,23+/m0/s1	TZWYYOCTWDTYLD-YZZKKUAISA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO				lincs	LSM-35361;	;formula	C27H39F3N4O5
chebi:94921				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-thiophenesulfonamide		612.591	IMPBBHMDJCWLCX-RHGYRFJNSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=CS3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	InChI=1S/C27H31Cl2N3O5S2/c1-17-13-32(18(2)16-33)27(34)20-6-4-7-23(30-39(35,36)25-8-5-11-38-25)26(20)37-24(17)15-31(3)14-19-9-10-21(28)22(29)12-19/h4-12,17-18,24,30,33H,13-16H2,1-3H3/t17-,18+,24-/m0/s1	C27H31Cl2N3O5S2		chebi:35358		lincs	LSM-6140;	;formula	C27H31Cl2N3O5S2
chebi:112154				N'-[2,6-bis(4-morpholinyl)-4-pyrimidinyl]-2,4-dichlorobenzohydrazide		PFPGGKKUMSCXOR-UHFFFAOYSA-N	C1COCCN1C2=CC(=NC(=N2)N3CCOCC3)NNC(=O)C4=C(C=C(C=C4)Cl)Cl	C19H22Cl2N6O3	453.323	InChI=1S/C19H22Cl2N6O3/c20-13-1-2-14(15(21)11-13)18(28)25-24-16-12-17(26-3-7-29-8-4-26)23-19(22-16)27-5-9-30-10-6-27/h1-2,11-12H,3-10H2,(H,25,28)(H,22,23,24)				lincs	LSM-23566;	;formula	C19H22Cl2N6O3
chebi:91854				N-[1-(cyclopentylamino)-2-methyl-1-oxobutan-2-yl]-N-(thiophen-2-ylmethyl)-2-pyridinecarboxamide		C21H27N3O2S	CCC(C)(C(=O)NC1CCCC1)N(CC2=CC=CS2)C(=O)C3=CC=CC=N3	GENAWVOEGWVITF-UHFFFAOYSA-N	InChI=1S/C21H27N3O2S/c1-3-21(2,20(26)23-16-9-4-5-10-16)24(15-17-11-8-14-27-17)19(25)18-12-6-7-13-22-18/h6-8,11-14,16H,3-5,9-10,15H2,1-2H3,(H,23,26)	385.525				lincs	LSM-1777;	;formula	C21H27N3O2S
chebi:64178				(2S)-2-amino-3-oxo-4-(phosphonatooxy)butanoate(3-)		210.05880	C4H5NO7P	N[C@H](C([O-])=O)C(=O)COP([O-])([O-])=O	LMKSRFWSQAKTOE-VKHMYHEASA-K	InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/p-3/t3-/m0/s1	3-oxo-O-phosphonato-L-homoserinate	(2S)-2-amino-3-oxo-4-(phosphonatooxy)butanoate (OLD)	(2S)-2-amino-3-oxo-4-(phosphonatooxy)butanoate		chebi:33558		metacyc	2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE;	;formula	C4H5NO7P
chebi:87796				(20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA(4-)		XSFNCKAMCQYUGF-FYMVUFNMSA-J	(20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA	InChI=1S/C59H100N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h8-9,11-12,14-15,17-18,20-21,46-48,52-54,58,69-70H,4-7,10,13,16,19,22-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t48-,52-,53-,54+,58-/m1/s1	C59H96N7O17P3S	38:5n-6-CoA	1300.420	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	C38:5(omega-6)-CoA	38:5(n-6)-CoA		chebi:77330		formula	C59H96N7O17P3S
chebi:113628				(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		C26H35N3O5	MTQIGCHWPBYMPN-NXMSCROESA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	InChI=1S/C26H35N3O5/c1-17-12-29(18(2)15-30)26(31)20-7-6-8-21(27(3)4)25(20)34-24(17)14-28(5)13-19-9-10-22-23(11-19)33-16-32-22/h6-11,17-18,24,30H,12-16H2,1-5H3/t17-,18+,24-/m1/s1	469.574				lincs	LSM-25060;	;formula	C26H35N3O5
chebi:108848				(2S,3R)-10-amino-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one		307.389	CZXYLKJVFUIZEK-JTNHKYCSSA-N	InChI=1S/C16H25N3O3/c1-10-8-19(11(2)9-20)16(21)12-5-4-6-13(17)15(12)22-14(10)7-18-3/h4-6,10-11,14,18,20H,7-9,17H2,1-3H3/t10-,11-,14-/m1/s1	C16H25N3O3	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N)O[C@@H]1CNC)[C@H](C)CO		chebi:35618		lincs	LSM-20247;	;formula	C16H25N3O3
chebi:6407				lenacil		ZTMKADLOSYKWCA-UHFFFAOYSA-N	234.29420	3-cyclohexyl-5,6-trimethyleneuracil	C13H18N2O2	InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)	O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1	3-cyclohexyl-6,7-dihydro-1H-cyclopenta[d]pyrimidine-2,4(3H,5H)-dione	3-cyclohexyl-1,5,6,7-tetrahydrocyclopentapyrimidine-2,4(3H)-dione				pesticides	lenacil;	;kegg	C11200;	;formula	C13H18N2O2;	;cas	2164-08-1;	;pmid	24018142	4852033	10552732;	;reaxys	751331
chebi:57286				acetoacetyl-CoA(4-)		acetoacetyl-CoA	847.57600	acetoacetyl-CoA tetraanion	C25H36N7O18P3S	CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxobutanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}	acetoacetyl-coenzyme A(4-)	OJFDKHTZOUZBOS-CITAKDKDSA-J		chebi:58342		formula	C25H36N7O18P3S
chebi:51384				D-ascorbic acid		176.12412	(5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one	CIWBSHSKHKDKBQ-MVHIGOERSA-N	D-threo-hex-2-enoic acid gamma-lactone	D-xyloascorbic acid	[H][C@]1(OC(=O)C(O)=C1O)[C@H](O)CO	D-lyxoascorbic acid	C6H8O6	InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m1/s1	D-threo-hex-2-enono-1,4-lactone		chebi:22652		cas	10504-35-5;	;beilstein	84273;	;formula	C6H8O6
chebi:27534		chebi:1099	chebi:19580		2-formylindan-1-one		160.16932	NWROWRUAPHQSLF-UHFFFAOYSA-N	[H]C(=O)C1Cc2ccccc2C1=O	1-oxoindane-2-carbaldehyde	InChI=1S/C10H8O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6,8H,5H2	C10H8O2	1-oxo-2,3-dihydro-1H-indene-2-carbaldehyde	2-Formyl-1-indanone		chebi:24094		beilstein	1865293;	;um-bbd_compid	c0394;	;kegg	C07719;	;formula	C10H8O2;	;cas	56794-24-2
chebi:87627				fast blue salt B		GPPKNJIWDULNQH-UHFFFAOYSA-J	3,3'-dimethoxy[1,1'-biphenyl]-4,4'-bis(diazonium) chloride--dichlorozinc (1/2/1)	InChI=1S/C14H12N4O2.4ClH.Zn/c1-19-13-7-9(3-5-11(13)17-15)10-4-6-12(18-16)14(8-10)20-2;;;;;/h3-8H,1-2H3;4*1H;/q+2;;;;;+2/p-4	[Cl-].[Cl-].[Cl-].[Cl-].[Zn++].COc1cc(ccc1[N+]#N)-c1ccc([N+]#N)c(OC)c1	3,3'-Dimethoxybiphenyl-4,4'-di(diazonium) zinc chloride	Azoic diazo 48	(3,3-dimethoxy(1,1-biphenyl)-4,4'-diyl)bisbenzenediazonium dichloride zinc chloride	C.I. 37235	C14H12Cl4N4O2Zn	475.49200	3,3'-dimethoxy[1,1'-biphenyl]-4,4'-bis(diazonium) zinc chloride (1/1/4)				cas	14263-94-6;	;pmid	6276425	6277971	20060788	80909	6260827	6555056	8987608;	;formula	C14H12Cl4N4O2Zn
chebi:112251				4-(4-methyl-1-piperazinyl)-2,6-diphenyl-5-pyrimidinecarbonitrile		355.436	C22H21N5	CN1CCN(CC1)C2=NC(=NC(=C2C#N)C3=CC=CC=C3)C4=CC=CC=C4	InChI=1S/C22H21N5/c1-26-12-14-27(15-13-26)22-19(16-23)20(17-8-4-2-5-9-17)24-21(25-22)18-10-6-3-7-11-18/h2-11H,12-15H2,1H3	PVSSXSWACOFACA-UHFFFAOYSA-N				lincs	LSM-23663;	;formula	C22H21N5
chebi:38331				11-tetradecenoic acid		11-Tetradecensaeure	Tetradec-11-ensaeure	[H]C(CC)=C([H])CCCCCCCCCC(O)=O	C14H26O2	tetradec-11-enoic acid	InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4H,2,5-13H2,1H3,(H,15,16)	14:1, n-3	C14:1, n-3	226.35504	acide 11-tetradecenoique	FWWOMPFHMRPXIH-UHFFFAOYSA-N		chebi:36004		pmid	12530216;	;formula	C14H26O2
chebi:77297				1-(Z)-alk-1-enyl-sn-glycerol		1-O-(Z)-alk-1-enyl-sn-glycerol	OC[C@H](O)CO\\C=C/[*]	1-O-(1Z-alkenyl)-sn-glycerol	C5H9O3R		chebi:73322		formula	C5H9O3R
chebi:113285				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid methyl ester		InChI=1S/C18H31N5O5/c1-13-8-23(14(2)11-24)17(25)6-5-7-22-9-15(19-20-22)12-28-16(13)10-21(3)18(26)27-4/h9,13-14,16,24H,5-8,10-12H2,1-4H3/t13-,14-,16-/m1/s1	UUDITCQIVHGHRN-IIAWOOMASA-N	C18H31N5O5	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC)N=N2)[C@H](C)CO	397.470		chebi:24995		lincs	LSM-24696;	;formula	C18H31N5O5
chebi:124686				1-[[(2R,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea		QJWSWWKQIHLYJD-JXQFQVJHSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@@H](C)CO	C26H36N4O4	InChI=1S/C26H36N4O4/c1-18-15-30(19(2)17-31)25(32)14-20-13-22(28(3)4)11-12-23(20)34-24(18)16-29(5)26(33)27-21-9-7-6-8-10-21/h6-13,18-19,24,31H,14-17H2,1-5H3,(H,27,33)/t18-,19-,24-/m0/s1	468.589				lincs	LSM-36128;	;formula	C26H36N4O4
chebi:108269				5-[2-furanyl(4-morpholinyl)methyl]-2-methyl-6-thiazolo[3,2-b][1,2,4]triazolol		CC1=NN2C(=C(SC2=N1)C(C3=CC=CO3)N4CCOCC4)O	InChI=1S/C14H16N4O3S/c1-9-15-14-18(16-9)13(19)12(22-14)11(10-3-2-6-21-10)17-4-7-20-8-5-17/h2-3,6,11,19H,4-5,7-8H2,1H3	AVSQPCDYTBQJQM-UHFFFAOYSA-N	C14H16N4O3S	320.368				lincs	LSM-19646;	;formula	C14H16N4O3S
chebi:109665				1-ethyl-3-[(1-oxo-2-phenylethyl)amino]thiourea		CCNC(=S)NNC(=O)CC1=CC=CC=C1	InChI=1S/C11H15N3OS/c1-2-12-11(16)14-13-10(15)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,15)(H2,12,14,16)	C11H15N3OS	237.323	CTIYYGZNUOIIBY-UHFFFAOYSA-N		chebi:22160		lincs	LSM-21093;	;formula	C11H15N3OS
chebi:59916				methylmalonyl-CoA(5-)		CC(C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	MZFOKIKEPGUZEN-FBMOWMAESA-I	3'-phosphonatoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-carboxylatopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) diphosphate]	InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12?,13-,16-,17-,18+,22-/m1/s1	methylmalonyl-CoA pentaanion	C25H35N7O19P3S	methylmalonyl-CoA	862.56700				formula	C25H35N7O19P3S
chebi:68399				Cepharatine A, (rel)-		KDYWOWVAVXEYRU-MSOLQXFVSA-N	COc1ccc2C=CC3=CC(=O)[C@@]4(O)C[C@@]3(CCN4C)c2c1O	C18H19NO4	313.34780	InChI=1S/C18H19NO4/c1-19-8-7-17-10-18(19,22)14(20)9-12(17)5-3-11-4-6-13(23-2)16(21)15(11)17/h3-6,9,21-22H,7-8,10H2,1-2H3/t17-,18+/m1/s1				pmid	21214233;	;formula	C18H19NO4
chebi:26723				13-sophorosyloxydocosanoic acid		C34H64O13	OAKLJPBSRRDONB-FCILMWLFSA-N	680.86416	CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C34H64O13/c1-2-3-4-5-9-12-15-18-23(19-16-13-10-7-6-8-11-14-17-20-26(37)38)44-34-32(30(42)28(40)25(22-36)46-34)47-33-31(43)29(41)27(39)24(21-35)45-33/h23-25,27-36,39-43H,2-22H2,1H3,(H,37,38)/t23?,24-,25-,27-,28-,29+,30+,31-,32-,33+,34-/m1/s1	13-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]docosanoic acid				kegg	C18191;	;formula	C34H64O13
chebi:127224				2-(dimethylamino)-1-[(1R)-1-(hydroxymethyl)-7-methoxy-1'-(4-oxanylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		CN(C)CC(=O)N1CC2(CN(C2)CC3CCOCC3)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC	456.579	InChI=1S/C25H36N4O4/c1-27(2)12-22(31)29-16-25(14-28(15-25)11-17-6-8-33-9-7-17)23-19-5-4-18(32-3)10-20(19)26-24(23)21(29)13-30/h4-5,10,17,21,26,30H,6-9,11-16H2,1-3H3/t21-/m0/s1	BCEWOOBMZZKKIA-NRFANRHFSA-N	C25H36N4O4				lincs	LSM-38784;	;formula	C25H36N4O4
chebi:95077				3-[[2-(2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-pyrimidinyl]amino]propanoic acid ethyl ester		417.504	C24H27N5O2	InChI=1S/C24H27N5O2/c1-2-31-23(30)10-14-26-21-17-22(28-24(27-21)20-9-5-6-13-25-20)29-15-11-18-7-3-4-8-19(18)12-16-29/h3-9,13,17H,2,10-12,14-16H2,1H3,(H,26,27,28)	WBKCKEHGXNWYMO-UHFFFAOYSA-N	CCOC(=O)CCNC1=NC(=NC(=C1)N2CCC3=CC=CC=C3CC2)C4=CC=CC=N4				lincs	LSM-6328;	;formula	C24H27N5O2
chebi:65672				cratoxyarborenone B		396.43310	C23H24O6	InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-17(26)23-19(13)22(28)20-18(29-23)10-16(25)14(21(20)27)8-6-12(3)4/h5-6,9-10,24-27H,7-8H2,1-4H3	AVGUAOZYPIBDIZ-UHFFFAOYSA-N	CC(C)=CCc1c(O)cc2oc3c(O)cc(O)c(CC=C(C)C)c3c(=O)c2c1O	1,3,5,7-tetrahydroxy-2,8-diisoprenylxanthone	1,3,5,7-tetrahydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one		chebi:51149		reaxys	9094709;	;formula	C23H24O6;	;pmid	11908969
chebi:127709				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		InChI=1S/C32H35F3N4O5/c1-20-17-39(21(2)19-40)30(42)26-16-25(36-29(41)15-22-7-5-4-6-8-22)13-14-27(26)44-28(20)18-38(3)31(43)37-24-11-9-23(10-12-24)32(33,34)35/h4-14,16,20-21,28,40H,15,17-19H2,1-3H3,(H,36,41)(H,37,43)/t20-,21+,28-/m1/s1	612.641	PRDAOTFPZPBVJB-PHVLTXCSSA-N	C32H35F3N4O5	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-39266;	;formula	C32H35F3N4O5
chebi:52012				1,3-dichloro-7-hydroxy-9,9-dimethyl-9H-acridin-2-one		308.15900	DDAO dye	InChI=1S/C15H11Cl2NO2/c1-15(2)8-5-7(19)3-4-10(8)18-11-6-9(16)14(20)13(17)12(11)15/h3-6,19H,1-2H3	IIBCJNSFAIYYJJ-UHFFFAOYSA-N	CC1(C)c2cc(O)ccc2N=C2C=C(Cl)C(=O)C(Cl)=C12	1,3-dichloro-7-hydroxy-9,9-dimethylacridin-2(9H)-one	C15H11Cl2NO2		chebi:3992		beilstein	5345288;	;formula	C15H11Cl2NO2
chebi:45453				sinefungin		sinefungine	sinefungina	InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1	6,9-Diamino-1-(6-amino-9H-purin-9-yl)-1,5,6,7,8,9-hexadeoxy-beta-D-ribo-decofuranuronic acid	A 9145	381.38700	(2S,5S)-2,5-diamino-6-[(2R,3S,R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]hexanoic acid	LMXOHSDXUQEUSF-YECHIGJVSA-N	N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	Antibiotic A 9145	6,9-Diamino-1-(6-amino-9H-purin-9-yl)-1,5,6,7,8,9-hexadeoxydecofuranuronic acid	(5S)-5-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-L-norleucine	ADENOSYL-ORNITHINE	C15H23N7O5	sinefunginum	sinefungin		chebi:83925	chebi:22260		pdbechem	SFG;	;kegg	D05846;	;formula	C15H23N7O5;	;cas	58944-73-3;	;patent	US5872104	US3758681;	;pmid	22362751	22342622	21738746	20859291	22965231	20347768	21781040;	;metacyc	SINEFUNGIN;	;reaxys	3574678
chebi:115999				1-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		KXQBGTLFJGTYSJ-GQIGUUNPSA-N	C22H36N4O4	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C)C)OC)C	420.546	InChI=1S/C22H36N4O4/c1-7-10-23-22(28)24-17-8-9-18-19(11-17)30-14-16(3)25(4)12-15(2)20(29-6)13-26(5)21(18)27/h8-9,11,15-16,20H,7,10,12-14H2,1-6H3,(H2,23,24,28)/t15-,16+,20-/m1/s1		chebi:24995		lincs	LSM-27455;	;formula	C22H36N4O4
chebi:31364				Cefacetrile sodium		GXCRUTWHNMMJEK-WYUVZMMLSA-M	Cefacetrile sodium	InChI=1S/C13H13N3O6S.Na/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21;/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21);/q;+1/p-1/t9-,12-;/m1./s1	[Na+].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CC#N)C2=O)C([O-])=O	C13H12N3O6S.Na	Cephacetrile sodium	361.307				cas	23239-41-0;	;kegg	D01262	C12691;	;formula	C13H12N3O6S.Na
chebi:101147				(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		InChI=1S/C23H35F3N4O6S/c1-6-9-27-22(32)30-11-15(2)20(35-5)12-29(4)21(31)18-8-7-17(10-19(18)36-13-16(30)3)28-37(33,34)14-23(24,25)26/h7-8,10,15-16,20,28H,6,9,11-14H2,1-5H3,(H,27,32)/t15-,16-,20+/m1/s1	552.609	LVUSIZZVUUASSP-QINHECLXSA-N	CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)OC[C@H]1C)C)OC)C	C23H35F3N4O6S		chebi:24995		lincs	LSM-12516;	;formula	C23H35F3N4O6S
chebi:113890				(2S)-2-[(4R,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@@H]1CNC)[C@@H](C)CO	GQINMCYFQWJTAV-ZRGWGRIASA-N	405.513	C20H27N3O4S	InChI=1S/C20H27N3O4S/c1-14-12-23(15(2)13-24)28(25,26)20-7-6-16(17-5-4-8-22-10-17)9-18(20)27-19(14)11-21-3/h4-10,14-15,19,21,24H,11-13H2,1-3H3/t14-,15+,19-/m1/s1		chebi:35618		lincs	LSM-25322;	;formula	C20H27N3O4S
chebi:83787				(R)-secbumeton		InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)/t7-/m1/s1	ZJMZZNVGNSWOOM-SSDOTTSWSA-N	N-[(2R)-butan-2-yl]-N'-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine	C10H19N5O	225.29080	CCNc1nc(N[C@H](C)CC)nc(OC)n1		chebi:83786		formula	C10H19N5O
chebi:99125				N-[2-[(2S,5S,6R)-5-[[(4-chloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-(2-pyridinyl)acetamide		InChI=1S/C22H27ClN4O4/c23-15-4-6-16(7-5-15)26-22(30)27-19-9-8-18(31-20(19)14-28)10-12-25-21(29)13-17-3-1-2-11-24-17/h1-7,11,18-20,28H,8-10,12-14H2,(H,25,29)(H2,26,27,30)/t18-,19-,20-/m0/s1	C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)CC2=CC=CC=N2)CO)NC(=O)NC3=CC=C(C=C3)Cl	C22H27ClN4O4	JTIOTWTUDVMQPE-UFYCRDLUSA-N	446.928				lincs	LSM-10504;	;formula	C22H27ClN4O4
chebi:100367				2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-1-(4-morpholinyl)ethanone		InChI=1S/C20H28N2O5/c1-21(2)13-3-4-17-15(9-13)16-10-14(26-18(12-23)20(16)27-17)11-19(24)22-5-7-25-8-6-22/h3-4,9,14,16,18,20,23H,5-8,10-12H2,1-2H3/t14-,16-,18-,20+/m0/s1	C20H28N2O5	DDTRWXBYMDYHEQ-PFSLXQJOSA-N	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)N4CCOCC4	376.447				lincs	LSM-11742;	;formula	C20H28N2O5
chebi:101604				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C25H29N3O5	451.516	InChI=1S/C25H29N3O5/c29-14-22-24-20(11-18(32-22)12-23(30)27-13-17-6-1-2-9-26-17)19-10-16(7-8-21(19)33-24)28-25(31)15-4-3-5-15/h1-2,6-10,15,18,20,22,24,29H,3-5,11-14H2,(H,27,30)(H,28,31)/t18-,20-,22+,24+/m1/s1	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=N5	WYDHQCWIOCTAOJ-NROSNUSPSA-N				lincs	LSM-12967;	;formula	C25H29N3O5
chebi:36448				butylglucosinolate		374.410	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/CCCC	1-S-[(1Z)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose	C11H20NO9S2	InChI=1S/C11H21NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1	SYVVJZLOTVDBCP-IIPHORNXSA-M		chebi:36445		formula	C11H20NO9S2
chebi:126469				N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		InChI=1S/C38H48F3N5O5/c1-25-21-46(26(2)24-47)37(50)20-28-19-30(43-35(48)11-5-4-6-12-36(49)44-32-10-8-7-9-31(32)42)17-18-33(28)51-34(25)23-45(3)22-27-13-15-29(16-14-27)38(39,40)41/h7-10,13-19,25-26,34,47H,4-6,11-12,20-24,42H2,1-3H3,(H,43,48)(H,44,49)/t25-,26+,34-/m1/s1	STCNQGKHPZHYJD-NWDSAUNBSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	711.815	C38H48F3N5O5				lincs	LSM-38033;	;formula	C38H48F3N5O5
chebi:81354				3,4,5-Trimethoxytoluene		InChI=1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3	C10H14O3	KCIZTNZGSBSSRM-UHFFFAOYSA-N	COc1cc(C)cc(OC)c1OC	182.21640		chebi:51683		cas	6443-69-2;	;kegg	C17822;	;formula	C10H14O3
chebi:119079				N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		390.477	DTKWTAJBQNGVNM-OKZBNKHCSA-N	InChI=1S/C20H30N4O4/c1-24(2)10-4-9-22-19(26)12-16-6-7-17(18(14-25)28-16)23-20(27)11-15-5-3-8-21-13-15/h3,5-8,13,16-18,25H,4,9-12,14H2,1-2H3,(H,22,26)(H,23,27)/t16-,17-,18+/m0/s1	C20H30N4O4	CN(C)CCCNC(=O)C[C@@H]1C=C[C@@H]([C@H](O1)CO)NC(=O)CC2=CN=CC=C2				lincs	LSM-30528;	;formula	C20H30N4O4
chebi:80994				2-Alkylmalic acid		C4H5O5	OC(=O)CC(O)([*])C(O)=O	133.07950				kegg	C17263;	;formula	C4H5O5
chebi:80819				Disinomenine		656.76460	AXVVWZONCVUAPP-QULPKBGFSA-N	InChI=1S/C38H44N2O8/c1-39-9-7-37-17-27(41)29(45-3)15-23(37)25(39)11-21-19(13-31(47-5)35(43)33(21)37)20-14-32(48-6)36(44)34-22(20)12-26-24-16-30(46-4)28(42)18-38(24,34)8-10-40(26)2/h13-16,23-26,43-44H,7-12,17-18H2,1-6H3/t23-,24-,25+,26+,37-,38-/m1/s1	Bisinomenine	C38H44N2O8	COC1=C[C@@H]2[C@@H]3Cc4c(cc(OC)c(O)c4[C@]2(CCN3C)CC1=O)-c1cc(OC)c(O)c2c1C[C@H]1[C@H]3C=C(OC)C(=O)C[C@@]23CCN1C				kegg	C16954;	;formula	C38H44N2O8
chebi:116199				N-(4-methoxyphenyl)-1,3-benzothiazol-2-amine		InChI=1S/C14H12N2OS/c1-17-11-8-6-10(7-9-11)15-14-16-12-4-2-3-5-13(12)18-14/h2-9H,1H3,(H,15,16)	C14H12N2OS	OPIFKWJRFLXODB-UHFFFAOYSA-N	COC1=CC=C(C=C1)NC2=NC3=CC=CC=C3S2	256.324				lincs	LSM-27655;	;formula	C14H12N2OS
chebi:74011				(11Z)-3-oxoicosa-11-enoyl-CoA(4-)		3-keto-(11Z)-eicosa-11-enoyl-coenzyme A(4-)	(11Z)-3-oxoeicosa-11-enoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11Z)-3-oxoicos-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	3-keto-(11Z)-icosa-11-enoyl-coenzyme A(4-)	(11Z)-3-oxoicosenoyl-CoA	1069.98500	InChI=1S/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h11-12,27-28,30,34-36,40,52-53H,4-10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b12-11-/t30-,34-,35-,36+,40-/m1/s1	3-keto-(11Z)-eicosa-11-enoyl-CoA(4-)	3-oxo-(11Z)-icosa-11-enoyl-coenzyme A(4-)	3-oxo-(11Z)-icosa-11-enoyl-CoA(4-)	C41H66N7O18P3S	3-keto-(11Z)-icosa-11-enoyl-CoA(4-)	CCCCCCCC\\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-oxo-(11Z)-eicosa-11-enoyl-coenzyme A(4-)	ASKKPQKSCFYPPP-FVLDFCIYSA-J		chebi:57347		metacyc	CPD-14300;	;formula	C41H66N7O18P3S
chebi:35836				cyclo-triarsenic		As3	triangulo-triarsenic	224.76480	[As]1[As]=[As]1	ZBZYKQJVGNFPHH-UHFFFAOYSA-N	InChI=1S/As3/c1-2-3-1		chebi:35832		gmelin	323619;	;formula	As3
chebi:86044				18-hydroxyoleoyl-CoA(4-)		C39H64N7O18P3S	InChI=1S/C39H68N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,26-28,32-34,38,47,50-51H,5-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b4-3-/t28-,32-,33-,34+,38-/m1/s1	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC\\C=C/CCCCCCCCO	(9Z)-18-hydroxyoctadec-9-enoyl-CoA(4-)	MQACSUXWIYYZAK-UTNXWDCOSA-J	(9Z)-18-hydroxyoctadec-9-enoyl-coenzyme A(4-)	(9Z)-18-hydroxyoctadecenoyl-CoA	18-hydroxyoleoyl-coenzyme A(4-)	(9Z)-18-hydroxyoctadecenoyl-coenzyme A(4-)	1043.95000		chebi:77331	chebi:84204	chebi:83139		formula	C39H64N7O18P3S
chebi:10111				Zierin		OC[C@H]1O[C@@H](O[C@H](C#N)c2cccc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1	Zierin	Benzeneacetonitrile, alpha-(beta-D-glucopyranosyloxy)-3-hydroxy-, (S)	C14H17NO7	KCVXNPDAHDGXFD-YOVYLDAJSA-N	311.288		chebi:23436		cas	645-02-3;	;kegg	C08345;	;knapsack	C00001460;	;formula	C14H17NO7
chebi:31224				disodium bis[mu-tartrato(4-)]diantimonate(2-)		disodium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)butanedioato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-)	581.60970	UZVPADYOEPQJSP-UHFFFAOYSA-J	Stibnal	antimony sodium tartrate	InChI=1S/2C4H4O6.2Na.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;/h2*1-2H,(H,7,8)(H,9,10);;;;/q2*-2;2*+1;2*+3/p-4	sodium tartar emetic	C8H4Na2O12Sb2	diantimony ditartrate disodium	Natriumantimonyltartrat	[Na+].[Na+].O=C1O[Sb-]23OC1C1O[Sb-]4(OC(C(O2)C(=O)O3)C(=O)O4)OC1=O	antimonyl sodium tartrate	disodium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)succinato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-)				cas	34521-09-0;	;kegg	D01503;	;gmelin	2126025;	;formula	C8H4Na2O12Sb2
chebi:112619				4,4,4-trifluoro-N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbutanamide		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CO	SUQCROIYCBRRRP-ZOBUZTSGSA-N	463.495	InChI=1S/C20H32F3N5O4/c1-14-10-27(15(2)12-29)19(31)5-4-8-28-16(9-24-25-28)13-32-17(14)11-26(3)18(30)6-7-20(21,22)23/h9,14-15,17,29H,4-8,10-13H2,1-3H3/t14-,15-,17-/m0/s1	C20H32F3N5O4		chebi:24995		lincs	LSM-24029;	;formula	C20H32F3N5O4
chebi:66287				quercetin 3-O-(2'',3''-digalloyl)-beta-D-galactopyranoside		C35H28O20	OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 2,3-bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-galactopyranoside	768.58480	InChI=1S/C35H28O20/c36-10-23-27(47)30(53-33(49)12-4-18(41)25(45)19(42)5-12)32(54-34(50)13-6-20(43)26(46)21(44)7-13)35(52-23)55-31-28(48)24-17(40)8-14(37)9-22(24)51-29(31)11-1-2-15(38)16(39)3-11/h1-9,23,27,30,32,35-47H,10H2/t23-,27+,30+,32-,35+/m1/s1	SDOROZFSWAADKQ-KSDGWNODSA-N		chebi:37576	chebi:28034		pmid	15744103;	;formula	C35H28O20;	;reaxys	10143669
chebi:63357				L-arginyl-L-glutamic acid		arg-glu	H-arg-glu-OH	303.31490	HFKJBCPRWWGPEY-BQBZGAKWSA-N	N-L-arginyl-L-glutamic acid	N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(O)=O	Arg-Glu	InChI=1S/C11H21N5O5/c12-6(2-1-5-15-11(13)14)9(19)16-7(10(20)21)3-4-8(17)18/h6-7H,1-5,12H2,(H,16,19)(H,17,18)(H,20,21)(H4,13,14,15)/t6-,7-/m0/s1	C11H21N5O5	L-arginyl-L-glutamic acid		chebi:46761		patent	US5034377	US6528487	US4683221;	;formula	C11H21N5O5
chebi:48446				N-[(2S)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide		[H][C@@](CO)(CNC(=O)CC)c1cccc2ccc(OC)cc12	287.35358	InChI=1S/C17H21NO3/c1-3-17(20)18-10-13(11-19)15-6-4-5-12-7-8-14(21-2)9-16(12)15/h4-9,13,19H,3,10-11H2,1-2H3,(H,18,20)/t13-/m0/s1	N-[(2S)-3-Hydroxy-2-(7-methoxy-1-naphtyl)propyl]propanamide	C17H21NO3	HEPRAZQZDVDTHU-ZDUSSCGKSA-N	N-[(2S)-3-hydroxy-2-(7-methoxynaphthalen-1-yl)propyl]propanamide		chebi:48445		patent	EP1873140;	;formula	C17H21NO3
chebi:38816				N-(hydroxymethyl)phthalimide		Phthalimidomethanol	N-Hydroxymethylphthalimide	InChI=1S/C9H7NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h1-4,11H,5H2	OCN1C(=O)c2ccccc2C1=O	Phthalimidomethyl alcohol	177.15682	phthalimidomethyl alcohol	2-(hydroxymethyl)isoindole-1,3-dione	MNSGOOCAMMSKGI-UHFFFAOYSA-N	C9H7NO3		chebi:82851	chebi:15734		cas	118-29-6;	;beilstein	140946;	;pmid	6644601	18272363	13129307	11376613	19073064;	;formula	C9H7NO3;	;reaxys	140946
chebi:92956				LSM-3213		ZTKRHVRDOBGROC-LJQANCHMSA-N	389.448	InChI=1S/C23H23N3O3/c1-23(2)20-17(16-6-4-5-7-18(16)24-20)12-19-21(27)25(22(28)26(19)23)13-14-8-10-15(29-3)11-9-14/h4-11,19,24H,12-13H2,1-3H3/t19-/m1/s1	CC1(C2=C(C[C@H]3N1C(=O)N(C3=O)CC4=CC=C(C=C4)OC)C5=CC=CC=C5N2)C	C23H23N3O3				lincs	LSM-3213;	;formula	C23H23N3O3
chebi:120378				1-[(2S,3R,6S)-6-[2-[4-(4-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propan-2-ylurea		CC(C)NC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CCN2C=C(N=N2)C3=CC=C(C=C3)F	C20H28FN5O3	405.467	InChI=1S/C20H28FN5O3/c1-13(2)22-20(28)23-17-8-7-16(29-19(17)12-27)9-10-26-11-18(24-25-26)14-3-5-15(21)6-4-14/h3-6,11,13,16-17,19,27H,7-10,12H2,1-2H3,(H2,22,23,28)/t16-,17+,19+/m0/s1	IVGXTVZUVQFGHY-YQVWRLOYSA-N				lincs	LSM-31821;	;formula	C20H28FN5O3
chebi:82892				1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole		InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2	416.12900	C18H14Cl4N2O	BYBLEWFAAKGYCD-UHFFFAOYSA-N	Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1	1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole		chebi:23697	chebi:25698		formula	C18H14Cl4N2O
chebi:107490				4-[[[2-(2-fluorophenyl)-4-quinazolinyl]hydrazo]methylidene]-3-hydroxy-1-cyclohexa-2,5-dienone		InChI=1S/C21H15FN4O2/c22-17-7-3-1-5-15(17)20-24-18-8-4-2-6-16(18)21(25-20)26-23-12-13-9-10-14(27)11-19(13)28/h1-12,23,28H,(H,24,25,26)	XIEGZYOQWONTQF-UHFFFAOYSA-N	C21H15FN4O2	C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=CC=C3F)NNC=C4C=CC(=O)C=C4O	374.369				lincs	LSM-18845;	;formula	C21H15FN4O2
chebi:58045				L-isoleucine zwitterion		131.17290	CC[C@H](C)[C@H]([NH3+])C([O-])=O	(2S,3S)-2-ammonio-3-methylpentanoate	InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1	AGPKZVBTJJNPAG-WHFBIAKZSA-N	(2S,3S)-2-azaniumyl-3-methylpentanoate	L-isoleucine	C6H13NO2				formula	C6H13NO2
chebi:132117				indolmycenic acid		NUFXPJOTSOMKFZ-HQJQHLMTSA-N	C12=CC=CC=C1C(=CN2)[C@H]([C@H](O)C(=O)O)C	InChI=1S/C12H13NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,11,13-14H,1H3,(H,15,16)/t7-,11+/m1/s1	(2S,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoic acid	219.237	C12H13NO3		chebi:17375	chebi:24810		metacyc	CPD-18934;	;reaxys	479130;	;formula	C12H13NO3;	;pmid	25730866	5447649
chebi:67959				Conoideocrellide A		C40H47N5O10	InChI=1S/C40H47N5O10/c1-24(2)17-18-54-30-15-11-28(12-16-30)20-32-40(53)55-34(21-26-7-5-4-6-8-26)39(52)42-25(3)36(49)41-22-35(48)43-31(19-27-9-13-29(47)14-10-27)37(50)45-33(23-46)38(51)44-32/h4-17,25,31-34,46-47H,18-23H2,1-3H3,(H,41,49)(H,42,52)(H,43,48)(H,44,51)(H,45,50)/t25-,31+,32+,33+,34-/m0/s1	C[C@@H]1NC(=O)[C@H](Cc2ccccc2)OC(=O)[C@@H](Cc2ccc(OCC=C(C)C)cc2)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC1=O	757.82870	HRBIYRHJGCNAOT-JNVOQPTMSA-N		chebi:35213		pmid	21473608;	;formula	C40H47N5O10
chebi:105964				4-[[(4-hydroxy-1-piperidinyl)-sulfanylidenemethyl]amino]benzoic acid ethyl ester		CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CCC(CC2)O	VEQFHXPMSLZTJD-UHFFFAOYSA-N	308.398	C15H20N2O3S	InChI=1S/C15H20N2O3S/c1-2-20-14(19)11-3-5-12(6-4-11)16-15(21)17-9-7-13(18)8-10-17/h3-6,13,18H,2,7-10H2,1H3,(H,16,21)		chebi:36054		lincs	LSM-17325;	;formula	C15H20N2O3S
chebi:109752				5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidine-4-thione		CC1=C(SC2=C1C(=S)NC=N2)C3=CC=CC=C3	258.365	GPWGHFYBLZAHLA-UHFFFAOYSA-N	InChI=1S/C13H10N2S2/c1-8-10-12(16)14-7-15-13(10)17-11(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15,16)	C13H10N2S2				lincs	LSM-21180;	;formula	C13H10N2S2
chebi:34514				9-Methyl-7-bromoeudistomin D		MBED	C12H8Br2N2O	356.012	BFWFPORISPXHAR-UHFFFAOYSA-N	Cn1c2cnccc2c2c(Br)c(O)c(Br)cc12	InChI=1S/C12H8Br2N2O/c1-16-8-4-7(13)12(17)11(14)10(8)6-2-3-15-5-9(6)16/h2-5,17H,1H3	9-Methyl-7-bromoeudistomin D				cas	123363-40-6;	;kegg	C13748;	;formula	C12H8Br2N2O
chebi:124352				1-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C31H39N5O7	InChI=1S/C31H39N5O7/c1-18-13-36(19(2)16-37)29(38)12-23-11-24(32-31(39)33-30-20(3)34-43-21(30)4)7-9-25(23)42-28(18)15-35(5)14-22-6-8-26-27(10-22)41-17-40-26/h6-11,18-19,28,37H,12-17H2,1-5H3,(H2,32,33,39)/t18-,19-,28-/m1/s1	RHYKARALQRKCRK-BIALHBOASA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	593.672				lincs	LSM-35794;	;formula	C31H39N5O7
chebi:55453				genistein 4',7-disulfate(2-)		InChI=1S/C15H10O11S2/c16-12-5-10(26-28(21,22)23)6-13-14(12)15(17)11(7-24-13)8-1-3-9(4-2-8)25-27(18,19)20/h1-7,16H,(H,18,19,20)(H,21,22,23)/p-2	OIWNCXQGSYSVIR-UHFFFAOYSA-L	C15H8O11S2	Oc1cc(OS([O-])(=O)=O)cc2occ(-c3ccc(OS([O-])(=O)=O)cc3)c(=O)c12	4-[5-hydroxy-4-oxo-7-(sulfonatooxy)-4H-chromen-3-yl]phenyl sulfate	428.34700		chebi:33543		formula	C15H8O11S2
chebi:127749				N-[[(2S,3R,4R)-1-acetyl-3-[4-(3-cyanophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylacetamide		InChI=1S/C23H25N3O3/c1-15(28)25(3)13-21-23(22(14-27)26(21)16(2)29)19-9-7-18(8-10-19)20-6-4-5-17(11-20)12-24/h4-11,21-23,27H,13-14H2,1-3H3/t21-,22+,23-/m1/s1	CC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=C(C=C2)C3=CC=CC(=C3)C#N)CN(C)C(=O)C	JPEKQWMSQCEZSD-XPWALMASSA-N	391.464	C23H25N3O3		chebi:18379		lincs	LSM-39306;	;formula	C23H25N3O3
chebi:126759				1-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	InChI=1S/C31H34F4N4O6S/c1-19-16-39(20(2)18-40)29(41)15-21-14-25(37-30(42)36-24-8-4-22(5-9-24)31(33,34)35)10-13-27(21)45-28(19)17-38(3)46(43,44)26-11-6-23(32)7-12-26/h4-14,19-20,28,40H,15-18H2,1-3H3,(H2,36,37,42)/t19-,20-,28+/m0/s1	666.686	VBIHEYQLZSGFAG-URCRQUEMSA-N	C31H34F4N4O6S		chebi:35358		lincs	LSM-38322;	;formula	C31H34F4N4O6S
chebi:5158				Formylmethionyl-leucyl-phenylalanine methyl ester		Formylmethionyl-leucyl-phenylalanine methyl ester	FMLP OMe	InChI=1S/C22H33N3O5S/c1-15(2)12-18(24-20(27)17(23-14-26)10-11-31-4)21(28)25-19(22(29)30-3)13-16-8-6-5-7-9-16/h5-9,14-15,17-19H,10-13H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)/t17-,18-,19-/m0/s1	451.581	COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC=O	C22H33N3O5S	FTDSTRQDCPIBEG-FHWLQOOXSA-N		chebi:16670		cas	65929-03-5;	;kegg	C11221;	;formula	C22H33N3O5S
chebi:92127				2-(1H-benzimidazol-2-yl)-3-(5-nitro-2-furanyl)-2-propenenitrile		InChI=1S/C14H8N4O3/c15-8-9(7-10-5-6-13(21-10)18(19)20)14-16-11-3-1-2-4-12(11)17-14/h1-7H,(H,16,17)	C1=CC=C2C(=C1)NC(=N2)C(=CC3=CC=C(O3)[N+](=O)[O-])C#N	280.239	C14H8N4O3	LISLUXJODLGWGJ-UHFFFAOYSA-N				lincs	LSM-2131;	;formula	C14H8N4O3
chebi:71871				phosphatidylethanolamine O-42:4 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	PE O-42:4	810.1779	C47H88NO7P	PE(O-42:4)	phosphatidylethanolamine(O-42:4)		chebi:68488		formula	C47H88NO7P
chebi:124696				N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)C(=O)NC5CCCCC5)[C@@H](C)CO	C34H45N5O5	ZSZRFUWYOKUGNE-IKBQMQIHSA-N	603.753	InChI=1S/C34H45N5O5/c1-22-18-39(23(2)21-40)33(42)28-17-26(35-32(41)16-24-19-37(3)29-13-9-8-12-27(24)29)14-15-30(28)44-31(22)20-38(4)34(43)36-25-10-6-5-7-11-25/h8-9,12-15,17,19,22-23,25,31,40H,5-7,10-11,16,18,20-21H2,1-4H3,(H,35,41)(H,36,43)/t22-,23+,31-/m1/s1				lincs	LSM-36138;	;formula	C34H45N5O5
chebi:34705				dihydro-beta-erythroidine		DHbetaE	InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/t13-,16-/m0/s1	275.34280	ALSKYCOJJPXPFS-BBRMVZONSA-N	CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1	3beta-methoxy-14,17-dihydro-16-oxa-erythrin-1(6)-en-15-one	(4bS,6S)-6-methoxy-1,4,6,7,9,10,12,13-octahydro-3H,5H-pyrano[4',3':3,4]pyrido[2,1-i]indol-3-one	C16H21NO3		chebi:18946		cas	23255-54-1;	;kegg	C13682;	;pmid	13936717	9085409	6502210	10805608	15405879	9678643	11796148	6774377	21795674	14399523	20238501	19778551	8863500;	;formula	C16H21NO3;	;reaxys	36193
chebi:63975				15-deoxy-Delta(12,14)-prostaglandin A2		BHHHGDAJJMEHST-NBIYZLHXSA-N	CCCCC\\C=C\\C=C1\\C=CC(=O)[C@@H]1C\\C=C/CCCC(O)=O	15-deoxy-delta-12,14-PGA2	C20H28O3	15d-PGA2	9-oxo-5Z,10,12Z,14E-prostatetraenoic acid	15d-prostaglandin A2	InChI=1S/C20H28O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,12,15-16,18H,2-5,8,11,13-14H2,1H3,(H,22,23)/b9-6+,10-7-,17-12-/t18-/m1/s1	(5Z,12Z,14E)-9-oxoprosta-5,10,12,14-tetraen-1-oic acid	316.43450	15-deoxy-PGA2	15-deoxyprostaglandin A2		chebi:3992	chebi:35871	chebi:26334		reaxys	2661205;	;formula	C20H28O3;	;lipid_maps_instance	LMFA03010172
chebi:110561				N-[(5S,6R,9R)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H33F2N3O4/c1-16-12-31(13-19-10-20(27)6-9-23(19)28)17(2)15-35-24-11-21(29-18(3)32)7-8-22(24)26(33)30(4)14-25(16)34-5/h6-11,16-17,25H,12-15H2,1-5H3,(H,29,32)/t16-,17-,25-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=C(C=CC(=C3)F)F	C26H33F2N3O4	489.556	BJYPLSOQEPUFOR-RYUVBPIJSA-N		chebi:24995		lincs	LSM-22006;	;formula	C26H33F2N3O4
chebi:109864				4-[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		InChI=1S/C28H32N4O4S/c1-20-16-32(21(2)19-33)37(34,35)28-12-11-24(23-9-7-22(15-29)8-10-23)14-26(28)36-27(20)18-31(3)17-25-6-4-5-13-30-25/h4-14,20-21,27,33H,16-19H2,1-3H3/t20-,21-,27+/m1/s1	520.645	C28H32N4O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO	JOUFKROXUSGCKL-GNMOFYLKSA-N		chebi:18379		lincs	LSM-21292;	;formula	C28H32N4O4S
chebi:57829				L-xylulose 5-phosphate(2-)		C5H9O8P	L-threo-pentos-2-ulose 5-phosphate	L-xylulose 5-phosphate dianion	5-O-phosphonato-L-threo-pentos-2-ulose	FNZLKVNUWIIPSJ-WHFBIAKZSA-L	InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/m0/s1	L-xylulose 5-phosphate	228.09390	5-O-phosphonato-L-xylulose	OCC(=O)[C@H](O)[C@@H](O)COP([O-])([O-])=O				formula	C5H9O8P
chebi:28481		chebi:21341	chebi:6252		aldehydo-L-iduronic acid		O[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O	194.13940	C6H10O7	IAJILQKETJEXLJ-SKNVOMKLSA-N	L-iduronic acid	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5+/m0/s1		chebi:85187		formula	C6H10O7
chebi:53734				remazole black-GR (4-)		InChI=1S/C26H25N5O19S6/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/p-4/b30-28+,31-29+	4-amino-5-hydroxy-3,6-bis[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2,7-disulfonate	reactive black 5	Nc1c(\\N=N\\c2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2cc(c(\\N=N\\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O	C26H21N5O19S6	899.85700	OTKRGWXWWWNPKU-FUEWEDNTSA-J		chebi:33554		beilstein	8182595;	;reaxys	8182595;	;formula	C26H21N5O19S6
chebi:8899				rottlerin		CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)\\C=C\\c3ccccc3)c2O)c1O	DEZFNHCVIZBHBI-ZHACJKMWSA-N	InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+	C30H28O8	Mallotoxin	(2E)-1-[6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl]-3-phenylprop-2-en-1-one	Kamalin	3'-((8-cinnamoyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl)-2',4',6'-trihydroxy-5'-methyl-acetophenone	516.53850		chebi:51867	chebi:76224	chebi:51689		wikipedia	Rottlerin;	;kegg	C10721;	;formula	C30H28O8;	;lipid_maps_instance	LMPK12120428;	;cas	82-08-6;	;patent	EP2578210	US2011112182;	;reaxys	70757;	;knapsack	C00002708;	;pmid	22970301	22272173	21415309	22410117	22758638	22490701	23632085
chebi:115894				(4S,7S,8R)-14-(ethylsulfonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		YMYKUEFQMUUFAJ-FIKGOQFSSA-N	InChI=1S/C23H38N4O6S/c1-7-11-24-23(29)27-13-16(3)21(32-6)14-26(5)22(28)19-12-18(25-34(30,31)8-2)9-10-20(19)33-15-17(27)4/h9-10,12,16-17,21,25H,7-8,11,13-15H2,1-6H3,(H,24,29)/t16-,17-,21-/m0/s1	C23H38N4O6S	498.638	CCCNC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@@H]1C)C)OC)C		chebi:24995		lincs	LSM-27351;	;formula	C23H38N4O6S
chebi:132752				3-hydroxy-3-methylbut-1-ene		C5H10O	HNVRRHSXBLFLIG-UHFFFAOYSA-N	OC(C=C)(C)C	3-hydroxy-3-methylbut-1-ene	InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3	86.073		chebi:48361	chebi:35681		pmid	22752178	22194447;	;formula	C5H10O
chebi:59526		chebi:61262		(4Z)-2,8:7,12:11,15:14,18:17,22-pentaanhydro-4,5,6,9,10,13,19,20,21-nonadeoxy-L-arabino-L-allo-L-allo-docosa-4,9,20-trienitol		InChI=1S/C22H30O8/c23-11-19-12(24)4-3-6-13-14(28-19)7-8-15-17(27-13)10-18-22(30-15)20(25)21-16(29-18)5-1-2-9-26-21/h1-4,7-8,12-25H,5-6,9-11H2/b4-3-/t12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+/m0/s1	422.46880	(4Z)-2,8:7,12:11,15:14,18:17,22-pentaanhydro-4,5,6,9,10,13,19,20,21-nonadeoxy-L-arabino-L-allo-L-allo-docosa-4,9,20-trienitol	C22H30O8	VDRIXSJOPKVWKM-HXGIDPQASA-N	[H][C@@]12C\\C=C/[C@H](O)[C@@H](CO)O[C@@]1([H])C=C[C@@]1([H])O[C@@]3([H])[C@H](O)[C@@]4([H])OCC=CC[C@]4([H])O[C@]3([H])C[C@]1([H])O2		chebi:36468		beilstein	9446412;	;pdb	2Z92;	;pmid	18463096	19523973;	;formula	422.46880	C22H30O8;	;reaxys	9446412
chebi:132368				glucuronate acceptor		1.008	HR	glucuronate acceptor	*[H]				formula	HR
chebi:97974				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[(3-methoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		C35H36N4O4S	608.752	InChI=1S/C35H36N4O4S/c1-35(2,3)44(42)39-22-28-19-30(34(41)37-21-24-7-5-10-29(17-24)43-4)38-33(32(28)31(39)15-16-40)27-9-6-8-26(18-27)25-13-11-23(20-36)12-14-25/h5-14,17-19,31,40H,15-16,21-22H2,1-4H3,(H,37,41)/t31-,44-/m0/s1	PAVPSZKVOXNNCU-JCFUSDQVSA-N	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCC5=CC(=CC=C5)OC		chebi:18379		lincs	LSM-9353;	;formula	C35H36N4O4S
chebi:103979				(2R,3R,3aS)-2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydrofuro[1,2]oxazolo[3,4-a]pyrimidin-3-ol		225.202	BBDAGFIXKZCXAH-STUHELBRSA-N	C9H11N3O4	C1=CN2C3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=N	InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/t4-,6-,7+,8?/m1/s1		chebi:35618		lincs	LSM-15333;	;formula	C9H11N3O4
chebi:122312				2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[3-(4-morpholinyl)propyl]acetamide		C1COCCN1CCCNC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3	C22H32N4O5	InChI=1S/C22H32N4O5/c27-16-20-19(25-22(29)14-17-4-1-2-7-23-17)6-5-18(31-20)15-21(28)24-8-3-9-26-10-12-30-13-11-26/h1-2,4-7,18-20,27H,3,8-16H2,(H,24,28)(H,25,29)/t18-,19-,20-/m0/s1	432.514	JNAWISBSOJGFKT-UFYCRDLUSA-N				lincs	LSM-33755;	;formula	C22H32N4O5
chebi:115432				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		483.561	FXOJDLIATDATEB-JKSBSHDWSA-N	CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@H]1C)C)OC)C	InChI=1S/C25H33N5O5/c1-6-23(31)30-13-16(2)22(34-5)14-29(4)25(33)19-11-18(7-8-21(19)35-15-17(30)3)28-24(32)20-12-26-9-10-27-20/h7-12,16-17,22H,6,13-15H2,1-5H3,(H,28,32)/t16-,17+,22-/m0/s1	C25H33N5O5		chebi:24995		lincs	LSM-26889;	;formula	C25H33N5O5
chebi:32644				methioninate		met(-)	2-amino-4-(methylsulfanyl)butanoate	CSCCC(N)C([O-])=O	148.20444	InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1	methionine anion	FFEARJCKVFRZRR-UHFFFAOYSA-M	C5H10NO2S	methioninate		chebi:63470	chebi:33558		beilstein	3937270;	;gmelin	326565;	;formula	C5H10NO2S;	;reaxys	3937270
chebi:46735				(S)-oct-1-en-3-ol		(3S)-oct-1-en-3-ol	VSMOENVRRABVKN-MRVPVSSYSA-N	InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1	128.21204	CCCCC[C@H](O)C=C	C8H16O		chebi:34118		beilstein	1720731;	;formula	C8H16O
chebi:114644				1-[2-[(3-cyano-5,7-dimethyl-2-quinolinyl)amino]ethyl]-3-(3-methoxypropyl)thiourea		InChI=1S/C19H25N5OS/c1-13-9-14(2)16-11-15(12-20)18(24-17(16)10-13)21-6-7-23-19(26)22-5-4-8-25-3/h9-11H,4-8H2,1-3H3,(H,21,24)(H2,22,23,26)	CC1=CC(=C2C=C(C(=NC2=C1)NCCNC(=S)NCCCOC)C#N)C	C19H25N5OS	PMMDMFAGRFABCV-UHFFFAOYSA-N	371.502				lincs	LSM-26106;	;formula	C19H25N5OS
chebi:77018				alpha-NADP(3-)		InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1	740.38280	C21H25N7O17P3	XJLXINKUBYWONI-OPDHFMQKSA-K	NC(=O)c1ccc[n+](c1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O				pmid	23964689;	;formula	C21H25N7O17P3;	;metacyc	CPD-16007
chebi:100767				2-[(2S,5R,6R)-5-[[(cyclohexylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(2-methoxyethyl)acetamide		COCCNC(=O)C[C@@H]1CC[C@H]([C@@H](O1)CO)NC(=O)NC2CCCCC2	371.472	LJTZBZLXVQJQJX-XHSDSOJGSA-N	C18H33N3O5	InChI=1S/C18H33N3O5/c1-25-10-9-19-17(23)11-14-7-8-15(16(12-22)26-14)21-18(24)20-13-5-3-2-4-6-13/h13-16,22H,2-12H2,1H3,(H,19,23)(H2,20,21,24)/t14-,15+,16-/m0/s1				lincs	LSM-12141;	;formula	C18H33N3O5
chebi:59279				alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-alpha-D-GlcNAc-(1->3)-alpha-L-Rhap		C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O	Rhaalpha1-2Galalpha1-3GlcNAcalpha1-3Rhaalpha	C26H45NO19	alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranose	InChI=1S/C26H45NO19/c1-6-12(31)16(35)18(37)25(41-6)46-22-17(36)14(33)9(4-28)43-26(22)44-20-11(27-8(3)30)24(42-10(5-29)15(20)34)45-21-13(32)7(2)40-23(39)19(21)38/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12-,13-,14-,15+,16+,17-,18+,19+,20+,21+,22+,23+,24+,25-,26+/m0/s1	JZBSZCXQNKTYPL-HIWOZMAMSA-N	6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose	alpha-L-Rha-(1->2)-alpha-D-Gal-(1->3)-alpha-D-GlcNAc-(1->3)-alpha-L-Rha	675.63080				pmid	9129157;	;formula	C26H45NO19
chebi:95495				LSM-6874		565.683	RWAKEFQIDXFPPV-RXYILKCJSA-N	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)C=CC4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C30H35N3O6S/c1-21-18-33(22(2)20-34)30(35)27-16-24(11-10-23-8-6-5-7-9-23)17-31-29(27)39-28(21)19-32(3)40(36,37)26-14-12-25(38-4)13-15-26/h5-17,21-22,28,34H,18-20H2,1-4H3/t21-,22-,28+/m0/s1	C30H35N3O6S		chebi:35358		lincs	LSM-6874;	;formula	C30H35N3O6S
chebi:62208				3-methyl-7H-xanthine		3-methyl-3,7(9)-dihydro-purine-2,6-dione	C6H6N4O2	Cn1c2nc[nH]c2c(=O)[nH]c1=O	3,7-dihydro-3-methyl-1H-purine-2,6-dione	GMSNIKWWOQHZGF-UHFFFAOYSA-N	InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)	3-methylxanthine	N(1)-demethyltheophylline	3-methyl-3,7-dihydro-1H-purine-2,6-dione	166.13740				kegg	C16357;	;hmdb	HMDB01886;	;formula	C6H6N4O2;	;cas	1076-22-8;	;reaxys	180944;	;pmid	9127436	9517388	14681347	10411473	7735255	16870158	20214401	20406814	18621927	9661016	87994895	11719727;	;metacyc	3-METHYLXANTHINE
chebi:132878				benfluralin		EL-110	bethrodine	N-butyl-N-ethyl-alpha,alpha,alpha-trifluoro-2,6-dinitro-p-toluidine	benfluraline	335.280	alpha,alpha,alpha-trifluoro-2,6-dinitro-N,N-ethylbutyl-p-toluidine	C=1(C(=C(C=C(C1)C(F)(F)F)[N+](=O)[O-])N(CCCC)CC)[N+]([O-])=O	SMDHCQAYESWHAE-UHFFFAOYSA-N	N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline	InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3	benefin	C13H16F3N3O4	N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)benzenamine				wikipedia	Benfluralin;	;beilstein	2821329;	;formula	C13H16F3N3O4;	;pesticides	benfluralin;	;cas	1861-40-1;	;patent	US2011152098	WO2011075562	US3257190;	;reaxys	2821329;	;pmid	25216471
chebi:43078				hexane-1,6-diol		InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2	6-hydroxy-1-hexanol	XXMIOPMDWAUFGU-UHFFFAOYSA-N	1,6-Dihydroxyhexane	OCCCCCCO	118.17420	1,6-Hexanediol	hexane-1,6-diol	Hexamethylene glycol	Hexamethylenediol	C6H14O2	alpha,omega-Hexanediol		chebi:15734		wikipedia	1\,6-Hexanediol;	;pdbechem	HEZ;	;formula	C6H14O2;	;cas	629-11-8;	;drugbank	DB02210;	;pmid	14904077	21805184;	;reaxys	1633461
chebi:130508				1,3-benzodioxol-5-yl-[(8S,9R,10R)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O	InChI=1S/C27H30N2O5/c1-18(31)4-5-19-6-8-20(9-7-19)26-22-15-28(12-2-3-13-29(22)23(26)16-30)27(32)21-10-11-24-25(14-21)34-17-33-24/h6-11,14,18,22-23,26,30-31H,2-3,12-13,15-17H2,1H3/t18-,22+,23-,26+/m0/s1	C27H30N2O5	462.539	UELXIDKHDZHDNE-WKCDTRDRSA-N				lincs	LSM-42057;	;formula	C27H30N2O5
chebi:132755				triethanolammonium		triethanolamine(1+)	150.196	C6H16NO3	C(C[NH+](CCO)CCO)O	GSEJCLTVZPLZKY-UHFFFAOYSA-O	InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2/p+1	2-hydroxy-N,N-bis(2-hydroxyethyl)ethan-1-aminium				formula	C6H16NO3
chebi:67891				ferruginene A, (rel)-		VEMLNKJUTGWLOB-GKZIPKGRSA-N	[H][C@]12Oc3cc(C)cc(O)c3[C@@]1([H])[C@@H](CC[C@]2(C)O)C(=C)CCC(O)C(C)=C	rel-(5aS,6S,9R,9aR)-9-(5-Hydroxy-6-methyl-1,6-heptadien-2-yl)-3,6-dimethyl-5a,6,7,8,9,9a-hexahydrodibenzo[b,d]furan-1,6-diol	C22H30O4	358.47120	InChI=1S/C22H30O4/c1-12(2)16(23)7-6-14(4)15-8-9-22(5,25)21-19(15)20-17(24)10-13(3)11-18(20)26-21/h10-11,15-16,19,21,23-25H,1,4,6-9H2,2-3,5H3/t15-,16?,19+,21-,22-/m0/s1				pmid	21443171;	;formula	C22H30O4
chebi:121079				N-butyl-2-cyano-2-[5-[[2-(difluoromethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-4-oxo-2-thiazolidinylidene]acetamide		CCCCNC(=O)C(=C1N(C(=O)C(=CC2=CC=CC=C2OC(F)F)S1)CCCOC)C#N	465.515	InChI=1S/C22H25F2N3O4S/c1-3-4-10-26-19(28)16(14-25)21-27(11-7-12-30-2)20(29)18(32-21)13-15-8-5-6-9-17(15)31-22(23)24/h5-6,8-9,13,22H,3-4,7,10-12H2,1-2H3,(H,26,28)	SSWVXUHRIZUHRC-UHFFFAOYSA-N	C22H25F2N3O4S		chebi:35618		lincs	LSM-32522;	;formula	C22H25F2N3O4S
chebi:107852				4-propan-2-yl-N-(3-pyridinyl)benzamide		240.301	CC(C)C1=CC=C(C=C1)C(=O)NC2=CN=CC=C2	UXPRVYXRHDMOPP-UHFFFAOYSA-N	InChI=1S/C15H16N2O/c1-11(2)12-5-7-13(8-6-12)15(18)17-14-4-3-9-16-10-14/h3-11H,1-2H3,(H,17,18)	C15H16N2O				lincs	LSM-19229;	;formula	C15H16N2O
chebi:104194				1-[4-(2-methoxyphenoxy)but-2-ynyl]azepane		C17H23NO2	YWSBLRVYERODQE-UHFFFAOYSA-N	273.371	InChI=1S/C17H23NO2/c1-19-16-10-4-5-11-17(16)20-15-9-8-14-18-12-6-2-3-7-13-18/h4-5,10-11H,2-3,6-7,12-15H2,1H3	COC1=CC=CC=C1OCC#CCN2CCCCCC2		chebi:51683		lincs	LSM-15558;	;formula	C17H23NO2
chebi:59352				chromenemonocarboxylic acid		chromenemonocarboxylic acids		chebi:25384		formula	
chebi:104631				1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C34H52N4O6	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	InChI=1S/C34H52N4O6/c1-23(2)35-34(41)36-28-13-16-31-30(18-28)33(40)38(25(4)22-39)19-24(3)32(43-17-9-8-10-26(5)44-31)21-37(6)20-27-11-14-29(42-7)15-12-27/h11-16,18,23-26,32,39H,8-10,17,19-22H2,1-7H3,(H2,35,36,41)/t24-,25+,26+,32+/m0/s1	612.801	JCVAFPCEYZSYDX-MQBJWECPSA-N		chebi:24995		lincs	LSM-15994;	;formula	C34H52N4O6
chebi:93104				6-(3-methylphenyl)-N-(3-pyridinylmethyl)-4-quinazolinamine		CC1=CC=CC(=C1)C2=CC3=C(C=C2)N=CN=C3NCC4=CN=CC=C4	326.395	APESWDSLPAGINA-UHFFFAOYSA-N	C21H18N4	InChI=1S/C21H18N4/c1-15-4-2-6-17(10-15)18-7-8-20-19(11-18)21(25-14-24-20)23-13-16-5-3-9-22-12-16/h2-12,14H,13H2,1H3,(H,23,24,25)				lincs	LSM-3406;	;formula	C21H18N4
chebi:129007				1-[(1S)-1'-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		RUACUVRYDBSGID-JOCHJYFZSA-N	InChI=1S/C25H29N3O5S/c1-17(30)28-16-25(10-12-27(13-11-25)34(31,32)19-6-4-3-5-7-19)23-20-9-8-18(33-2)14-21(20)26-24(23)22(28)15-29/h3-9,14,22,26,29H,10-13,15-16H2,1-2H3/t22-/m1/s1	483.582	C25H29N3O5S	CC(=O)N1CC2(CCN(CC2)S(=O)(=O)C3=CC=CC=C3)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC				lincs	LSM-40559;	;formula	C25H29N3O5S
chebi:109456				3-(diethylsulfamoyl)-N-(3,5-dimethylphenyl)benzamide		C19H24N2O3S	NZVWJHIUNJGOPD-UHFFFAOYSA-N	InChI=1S/C19H24N2O3S/c1-5-21(6-2)25(23,24)18-9-7-8-16(13-18)19(22)20-17-11-14(3)10-15(4)12-17/h7-13H,5-6H2,1-4H3,(H,20,22)	CCN(CC)S(=O)(=O)C1=CC=CC(=C1)C(=O)NC2=CC(=CC(=C2)C)C	360.472		chebi:22702		lincs	LSM-20853;	;formula	C19H24N2O3S
chebi:5959				irbesartan		2-butyl-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one	Irbesartan	428.52966	Avapro	C25H28N6O	2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one	irbesartan	YOSHYTLCDANDAN-UHFFFAOYSA-N	CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1	InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)	BMS 186295				wikipedia	Irbesartan;	;cas	138402-11-6;	;lincs	LSM-3338;	;kegg	D00523	C07469;	;formula	C25H28N6O;	;patent	US5270317	WO9114679;	;beilstein	6620400;	;drugbank	DB01029;	;pmid	15210574	15526904	15101793;	;reaxys	6620400
chebi:132345				canophyllal		C30H48O2	friedelane-3-one-28-al	[C@]12([C@]([C@]3([C@@](CC1)(CCC(C3)(C)C)C(=O)[H])[H])(CC[C@@]4([C@@]2(CC[C@]5([C@]4(CCC([C@@H]5C)=O)[H])C)[H])C)C)C	3-oxofriedelan-28-al	InChI=1S/C30H48O2/c1-20-21(32)8-9-22-26(20,4)11-10-23-27(22,5)13-14-29(7)24-18-25(2,3)12-16-30(24,19-31)17-15-28(23,29)6/h19-20,22-24H,8-18H2,1-7H3/t20-,22+,23-,24-,26+,27-,28+,29-,30+/m0/s1	440.702	(4aS,6aR,6bS,8aS,9R,12aS,12bS,14aS,14bS)-2,2,6a,8a,9,12b,14a-heptamethyl-10-oxoicosahydropicene-4a(2H)-carbaldehyde	ONRNCDHSZVITNY-TWWFCBCGSA-N		chebi:59768	chebi:36130		pmid	20188156	11849847	16864458	18310952	10075776	22256754	17487607	26724423;	;formula	C30H48O2;	;reaxys	3110516
chebi:16841		chebi:22890	chebi:3117	chebi:13912		bis(3-aminopropyl)amine		3,3-diaminodipropylamine	3,3'-azanediyldi(propanamine)	norspermidine	InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2	N-(3-aminopropyl)-1,3-propanediamine	131.21940	N-3-aminopropyl-1,3-diaminopropane	C6H17N3	NCCCNCCCN	3,3'-iminodi(propylamine)	OTBHHUPVCYLGQO-UHFFFAOYSA-N	dipropylenetriamine	1,7-diamino-4-azaheptane	3,3'-Iminobispropylamine	N-(3-aminopropyl)propane-1,3-diamine	4-azaheptane-1,7-diamine	Bis(3-aminopropyl)amine	3,3'-iminobis(propylamine)				wikipedia	Norspermidine;	;beilstein	1071254;	;kegg	C03375;	;formula	C6H17N3;	;gmelin	26839;	;cas	56-18-8
chebi:101565				N-[(4S,7S,8S)-5-[(4-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		485.549	C26H32FN3O5	OZIBRDAYFOJMNO-WOGXIUBCSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=C(C=C3)F	InChI=1S/C26H32FN3O5/c1-16-13-30(25(32)19-6-8-20(27)9-7-19)17(2)15-35-23-11-10-21(28-18(3)31)12-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,31)/t16-,17-,24+/m0/s1		chebi:24995		lincs	LSM-12928;	;formula	C26H32FN3O5
chebi:93800				1-(tert-butylamino)-3-(2,4,6-trimethylphenoxy)-2-propanol		C16H27NO2	QBVBSZGSMKFHHH-UHFFFAOYSA-N	InChI=1S/C16H27NO2/c1-11-7-12(2)15(13(3)8-11)19-10-14(18)9-17-16(4,5)6/h7-8,14,17-18H,9-10H2,1-6H3	CC1=CC(=C(C(=C1)C)OCC(CNC(C)(C)C)O)C	265.392		chebi:35618		lincs	LSM-4324;	;formula	C16H27NO2
chebi:58044				2,5-dihydroxybenzoate		WXTMDXOMEHJXQO-UHFFFAOYSA-M	C7H5O4	InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)/p-1	hydroquinonecarboxylate	2,5-dihydroxybenzoate anion	153.11220	5-hydroxysalicylate	2,5-dihydroxybenzoate	gentisate	Oc1ccc(O)c(c1)C([O-])=O		chebi:36084		cas	490-80-2;	;reaxys	3906049;	;formula	C7H5O4
chebi:81343				Capillartemisin B		316.39150	HEFPIIHDRLNTDN-ZCVOOGJLSA-N	InChI=1S/C19H24O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-6,9-11,20,23H,7-8,12H2,1-3H3,(H,21,22)/b9-6+,14-5-	CC(C)=CCc1cc(\\C=C\\C(O)=O)cc(C\\C=C(\\C)CO)c1O	C19H24O4		chebi:24689		cas	85819-51-8;	;kegg	C17795;	;formula	C19H24O4
chebi:3291				Cafestol		C20H28O3	316.435	Cafestol	DNJVYWXIDISQRD-HWUKTEKMSA-N	InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1	C[C@@]12CCc3occc3[C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3				cas	469-83-0;	;kegg	C09066;	;knapsack	C00003407;	;formula	C20H28O3
chebi:37915				fluoran		FWQHNLCNFPYBCA-UHFFFAOYSA-N	InChI=1S/C20H12O3/c21-19-13-7-1-2-8-14(13)20(23-19)15-9-3-5-11-17(15)22-18-12-6-4-10-16(18)20/h1-12H	300.30748	fluoran	spiro(isobenzofuran-1(3H),9'-xanthen)-3-one	3H-spiro[2-benzofuran-1,9'-xanthen]-3-one	spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one	O=C1OC2(c3ccccc3Oc3ccccc23)c2ccccc12	C20H12O3				beilstein	33951;	;cas	596-24-7;	;formula	C20H12O3
chebi:120314				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]-2-phenylacetamide		C1C[C@@H]([C@H](O[C@H]1CC(=O)N2CCOCC2)CO)NC(=O)CC3=CC=CC=C3	CLBFLRMDTNZFIM-FGTMMUONSA-N	C20H28N2O5	InChI=1S/C20H28N2O5/c23-14-18-17(21-19(24)12-15-4-2-1-3-5-15)7-6-16(27-18)13-20(25)22-8-10-26-11-9-22/h1-5,16-18,23H,6-14H2,(H,21,24)/t16-,17+,18-/m1/s1	376.447				lincs	LSM-31757;	;formula	C20H28N2O5
chebi:18266		chebi:11349	chebi:20301	chebi:1918		1D-4-O-methyl-myo-inositol		1D-4-O-methyl-myo-inositol	1D-4-O-Methyl-myo-inositol	(1R,2S,3S,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol	CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m0/s1	C7H14O6	DSCFFEYYQKSRSV-GESKJZQWSA-N	Ononitol	D-Ononitol	194.18246	4-O-Methyl-myo-inositol				knapsack	C00001166;	;kegg	C06352;	;hmdb	HMDB29915;	;pmid	22079289	16668324	24253552;	;formula	C7H14O6
chebi:127884				1-[[(2S,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		InChI=1S/C26H36N4O5/c1-17-14-30(18(2)16-31)25(32)22-13-20(28(3)4)9-12-23(22)35-24(17)15-29(5)26(33)27-19-7-10-21(34-6)11-8-19/h7-13,17-18,24,31H,14-16H2,1-6H3,(H,27,33)/t17-,18+,24-/m1/s1	484.589	C26H36N4O5	WPUIFJYVSOAUNQ-NXMSCROESA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO				lincs	LSM-39440;	;formula	C26H36N4O5
chebi:34118				oct-1-en-3-ol		VSMOENVRRABVKN-UHFFFAOYSA-N	CCCCCC(O)C=C	mushroom alcohol	1-Octen-3-ol	InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3	octene-1-ol-3	C8H16O	3-hydroxy-1-octene	vinyl amyl carbinol	oct-1-en-3-ol	1-vinylhexanol	128.21204	vinyl hexanol		chebi:50582	chebi:24026		wikipedia	1-Octen-3-ol;	;beilstein	1720733	1744110;	;kegg	C14272;	;formula	C8H16O;	;gmelin	648361;	;lipid_maps_instance	LMFA05000090;	;cas	3391-86-4;	;reaxys	1720733;	;knapsack	C00029423;	;pmid	18387089	24418774	24392920	24502386
chebi:130898				[(1S)-1'-ethylsulfonyl-7-methoxy-2-(4-methylphenyl)sulfonyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C26H33N3O6S2	547.690	QUZRCXDMVHPMHI-HSZRJFAPSA-N	InChI=1S/C26H33N3O6S2/c1-4-36(31,32)28-13-11-26(12-14-28)17-29(37(33,34)20-8-5-18(2)6-9-20)23(16-30)25-24(26)21-10-7-19(35-3)15-22(21)27-25/h5-10,15,23,27,30H,4,11-14,16-17H2,1-3H3/t23-/m1/s1	CCS(=O)(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)S(=O)(=O)C5=CC=C(C=C5)C				lincs	LSM-42447;	;formula	C26H33N3O6S2
chebi:78765				1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)		1-(9Z)-octadecenoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)	C47H80O13P	InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,39,42-47,50-54H,3-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3,(H,55,56)/p-1/b13-11-,19-17-,21-18-,24-22-,30-28-/t39-,42-,43-,44+,45-,46-,47-/m1/s1	1-(9Z)-octadecenoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol	(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	884.10460	SHIZRFSRTKXRQL-PJBFRWFCSA-M		chebi:75243		formula	C47H80O13P
chebi:17041		chebi:430	chebi:18768	chebi:11056	chebi:11057		(S)-N-methylcoclaurine		(S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol	InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m0/s1	(1S)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol	BOKVLBSSPUTWLV-INIZCTEOSA-N	(S)-N-Methylcoclaurine	(S)-N-methylcoclaurine	C18H21NO3	COc1cc2CCN(C)[C@@H](Cc3ccc(O)cc3)c2cc1O	299.36420	(S)-1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol				cas	3423-07-2;	;kegg	C05176;	;knapsack	C00025268;	;formula	C18H21NO3
chebi:116205				2-cyano-N-(phenylmethyl)-2-[3-(1-pyrrolidinyl)-2-quinoxalinyl]acetamide		C22H21N5O	C1CCN(C1)C2=NC3=CC=CC=C3N=C2C(C#N)C(=O)NCC4=CC=CC=C4	371.436	InChI=1S/C22H21N5O/c23-14-17(22(28)24-15-16-8-2-1-3-9-16)20-21(27-12-6-7-13-27)26-19-11-5-4-10-18(19)25-20/h1-5,8-11,17H,6-7,12-13,15H2,(H,24,28)	NKIVOSNKOKGQNL-UHFFFAOYSA-N				lincs	LSM-27661;	;formula	C22H21N5O
chebi:64983				alternariol		CEBXXEKPIIDJHL-UHFFFAOYSA-N	3,7,9-trihydroxy-1-methyl-6H-benzo[c]chromen-6-one	InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3	3,4,4'-trihydroxy-6'-methyl-2-biphenylcarboxylic acid gamma-lactone	AOH	Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12	C14H10O5	3,4',5-trihydroxy-6'-methyldibenzo-alpha-pyrone	258.22620				wikipedia	Alternariol;	;kegg	C16838;	;formula	C14H10O5;	;cas	641-38-3;	;pmid	16464542	22289771	20687560	21534631	19530709	15822993	3899714	22542754	22406678	21351248	4406099	18727009	22510154	21579450	7986060	22120949	22613072;	;knapsack	C00023663	C00023664;	;reaxys	244839
chebi:8265				Plaunol B		GQRWYOWPTLFVDK-AFJOWOCMSA-N	Plaunol B	InChI=1S/C20H20O6/c1-11-7-16-20(10-21)13(17(22)26-16)3-2-4-15(20)19(11)8-14(25-18(19)23)12-5-6-24-9-12/h3,5-6,9,14-16,21H,1-2,4,7-8,10H2/t14-,15+,16+,19+,20-/m0/s1	C20H20O6	OC[C@@]12[C@H]3CC(=C)[C@]4(C[C@H](OC4=O)c4ccoc4)[C@H]1CCC=C2C(=O)O3	356.370		chebi:37581		cas	69749-00-4;	;kegg	C09166;	;knapsack	C00003471;	;formula	C20H20O6
chebi:64585				sphingomyelin 33:1		SM(33:1)	C38H77N2O6P	SM 33:1	Sphingomyelin (33:1)	[H][C@](C)(O)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(C)=O	688.55		chebi:64583		pmid	19347970;	;formula	C38H77N2O6P
chebi:64122				(R)-(+)-sulpiride		BGRJTUBHPOOWDU-LLVKDONJSA-N	(R)-(-)-N-[(1-Ethyl-2-pyrrolidinyl)methyl]-5-sulfamoyl-o-anisamide	341.42600	(+)-sulpiride	InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m1/s1	(R)-(+)-5-aminosulfonyl-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxybenzamide	(R)-sulpiride	CCN1CCC[C@@H]1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O	C15H23N3O4S		chebi:32168		cas	23756-79-8;	;reaxys	4298776;	;formula	C15H23N3O4S
chebi:13711				acetyl phosphate(1-)		139.02392	LIPOUNRJVLNBCD-UHFFFAOYSA-M	CC(=O)OP(O)([O-])=O	InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/p-1	C2H4O5P	acetyl hydrogen phosphate		chebi:60199		formula	C2H4O5P
chebi:73973				beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-)		WZXSCLOEBAZOTJ-SHJFEDHZSA-L	2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose	beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,polycis-undecaprenol(2-)	beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-di-trans,octa-cis-undecaprenol	C69H113NO17P2	InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69+/m1/s1	1290.57950	CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C				formula	C69H113NO17P2
chebi:63262				dTDP-3-azaniumyl-3,4,6-trideoxy-alpha-D-glucose(1-)		530.33750	thymidine 5'-[3-(3-azaniumyl-3,4,6-trideoxy-alpha-D-xylo-hexopyranosyl) diphosphate]	C[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O1)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	dTDP-3-amino-3,4,6-trideoxy-alpha-D-glucose	InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-1/t8-,9+,10+,11-,12-,13-,15-/m1/s1	MXOBHOLDACULIR-YIQYKESKSA-M	C16H26N3O13P2				formula	C16H26N3O13P2
chebi:123603				1-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]-3-propan-2-ylurea		341.446	GTWYPIFYOHIWKX-RRFJBIMHSA-N	C17H31N3O4	CC(C)NC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CC(=O)N2CCCCC2	InChI=1S/C17H31N3O4/c1-12(2)18-17(23)19-14-7-6-13(24-15(14)11-21)10-16(22)20-8-4-3-5-9-20/h12-15,21H,3-11H2,1-2H3,(H2,18,19,23)/t13-,14+,15+/m0/s1				lincs	LSM-35045;	;formula	C17H31N3O4
chebi:63655				(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid		[H][C@]12[C@@H](O)C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O	InChI=1S/C18H28O6/c1-10-2-3-11-6-13(20)8-16(22)18(11)15(10)5-4-12(19)7-14(21)9-17(23)24/h2-3,6,10,12-16,18-22H,4-5,7-9H2,1H3,(H,23,24)/t10-,12+,13+,14+,15-,16-,18-/m0/s1	C18H28O6	(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid	340.41130	ZDADMCPDUNEBIX-CGDZNSRRSA-N		chebi:61355		formula	C18H28O6
chebi:70914				N-(2-hydroxydocosatetraenoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine		C44H81N2O7P	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O		chebi:70775		formula	C44H81N2O7P
chebi:99375				LSM-10754		HTGRXZBGTMWDTQ-GGJMMHKRSA-N	504.594	C30H33FN2O4	InChI=1S/C30H33FN2O4/c1-20-16-33(21(2)18-34)30(36)27-11-7-6-10-26(27)25-9-5-4-8-23(25)19-37-28(20)17-32(3)29(35)22-12-14-24(31)15-13-22/h4-15,20-21,28,34H,16-19H2,1-3H3/t20-,21+,28+/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@@H](C)CO				lincs	LSM-10754;	;formula	C30H33FN2O4
chebi:36653				1H-pyrrolizine		1H-pyrrolizine	C7H7N	C1C=Cn2cccc12	InChI=1S/C7H7N/c1-3-7-4-2-6-8(7)5-1/h1-3,5-6H,4H2	105.13722	ODMMNALOCMNQJZ-UHFFFAOYSA-N		chebi:36672		formula	C7H7N
chebi:104310				N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		InChI=1S/C25H37N3O5/c1-16-13-28(18(3)29)17(2)15-33-22-11-10-20(26-24(30)19-8-6-7-9-19)12-21(22)25(31)27(4)14-23(16)32-5/h10-12,16-17,19,23H,6-9,13-15H2,1-5H3,(H,26,30)/t16-,17+,23+/m0/s1	459.579	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C	YOWCQSGRJVNXNF-YGKZAACZSA-N	C25H37N3O5		chebi:24995		lincs	LSM-15675;	;formula	C25H37N3O5
chebi:106542				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CC=CC=C3)C)OC)C	467.601	InChI=1S/C27H37N3O4/c1-6-26(31)28-22-12-13-23-24(14-22)34-18-20(3)30(16-21-10-8-7-9-11-21)15-19(2)25(33-5)17-29(4)27(23)32/h7-14,19-20,25H,6,15-18H2,1-5H3,(H,28,31)/t19-,20+,25+/m0/s1	C27H37N3O4	YNBGRPLIUXSJPN-WZOHSFFVSA-N		chebi:24995		lincs	LSM-17900;	;formula	C27H37N3O4
chebi:95414				4,4,4-trifluoro-N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		LBVOXJOHMPITGR-KCOOYEKVSA-N	609.701	C27H42F3N3O7S	InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-41(5,37)38)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)25(35)11-12-27(28,29)30/h9-10,14,18-20,24,31,34H,6-8,11-13,15-17H2,1-5H3/t18-,19+,20+,24-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F		chebi:24995		lincs	LSM-6793;	;formula	C27H42F3N3O7S
chebi:119537				(2R,3S)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C23H33N3O3/c1-16-14-26(17(2)15-27)23(28)20-11-19(10-9-18-7-5-4-6-8-18)12-25-22(20)29-21(16)13-24-3/h11-12,16-18,21,24,27H,4-8,13-15H2,1-3H3/t16-,17+,21-/m0/s1	399.527	C23H33N3O3	PFFBWYBXOPTHIK-FVJLSDCUSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@H]1CNC)[C@H](C)CO		chebi:35618		lincs	LSM-30984;	;formula	C23H33N3O3
chebi:57435				(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate		343.39210	InChI=1S/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/p-3/t13-,17+/m1/s1	CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CCC([O-])=O)C([O-])=O	QFOFNCNFUGQWTO-DYVFJYSZSA-K	(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate	(1S,2S)-1-decyl-2-hydroxybutane-1,2,4-tricarboxylate	C17H27O7		chebi:27092		formula	C17H27O7
chebi:50070				ascopyrone M		C6H8O4	C=1[C@H](OCC(C1O)=O)CO	APM	(6S)-4-hydroxy-6-(hydroxymethyl)-2H-pyran-3(6H)-one	XUKJGZOHRVCEJL-BYPYZUCNSA-N	1,5-anhydro-4-deoxy-D-glycero-hex-3-en-2-ulose	InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/t4-/m0/s1	ascopyrone M	144.126		chebi:131907		beilstein	9322153;	;reaxys	9322153;	;formula	C6H8O4;	;pmid	16302767	16630602
chebi:84946				triacontanal		C30H60O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O	CGNVIRPGBUXJES-UHFFFAOYSA-N	triacontanal	436.79680	InChI=1S/C30H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h30H,2-29H2,1H3		chebi:84587	chebi:17176		hmdb	HMDB32868;	;formula	C30H60O;	;cas	22725-63-9;	;reaxys	1885709;	;pmid	4087921	2504190	5798589	17109149	12883887;	;metacyc	CPD-7888
chebi:131549				N-hexacosanoyl-14-methylhexadecasphinganine		HCTBVOYWQDRTTQ-MZXGQXEMSA-N	C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)CO	Cer (d17:0;3/26:0)	N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]hexacosanamide	InChI=1S/C43H87NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-43(47)44-41(39-45)42(46)37-34-31-28-26-25-27-30-33-36-40(3)5-2/h40-42,45-46H,4-39H2,1-3H3,(H,44,47)/t40?,41-,42+/m0/s1	C43H87NO3	Cer 43:0;3	666.157		chebi:17761		pmid	23894595;	;formula	C43H87NO3
chebi:116180				3-methyl-6-(1-naphthalenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole		C14H10N4S	OWOCCHTZYZJFRF-UHFFFAOYSA-N	InChI=1S/C14H10N4S/c1-9-15-16-14-18(9)17-13(19-14)12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3	CC1=NN=C2N1N=C(S2)C3=CC=CC4=CC=CC=C43	266.323				lincs	LSM-27636;	;formula	C14H10N4S
chebi:96255				(2R,3S)-8-(1-cyclopentenyl)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		467.577	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)CC4=CC=CC=C4F)[C@@H](C)CO	UPQGSBDKNNCSHF-MHPIHPPYSA-N	C27H34FN3O3	InChI=1S/C27H34FN3O3/c1-18-14-31(19(2)17-32)27(33)23-12-22(20-8-4-5-9-20)13-29-26(23)34-25(18)16-30(3)15-21-10-6-7-11-24(21)28/h6-8,10-13,18-19,25,32H,4-5,9,14-17H2,1-3H3/t18-,19-,25-/m0/s1				lincs	LSM-7634;	;formula	C27H34FN3O3
chebi:71605				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc		InChI=1S/C39H65N3O29/c1-10(48)40-19-13(51)4-39(38(61)62,70-31(19)22(53)14(52)5-43)71-33-26(57)18(9-47)66-37(28(33)59)68-30-21(42-12(3)50)35(64-16(7-45)24(30)55)69-32-25(56)17(8-46)65-36(27(32)58)67-29-20(41-11(2)49)34(60)63-15(6-44)23(29)54/h13-37,43-47,51-60H,4-9H2,1-3H3,(H,40,48)(H,41,49)(H,42,50)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35-,36-,37-,39-/m0/s1	C39H65N3O29	1039.93610	UPEDMSXTWJLMCA-IYKAHFPJSA-N	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4NC(C)=O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	Neu5Acalpha2-3Galbeta1-3GlcNAcbeta1-3Galbeta1-3GlcNAcbeta	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	N-acetyl-alpha-neuraminyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc				pmid	19443021;	;formula	C39H65N3O29
chebi:75607				poly(5-bromo-2'-deoxyuridylic acid)		5-bromo-2'-deoxyuridine polynucleotide	poly d(5-brU)	poly[d(brU)]	poly[d(5-brU)]	C18H21Br2N4O12P(C9H10BrN2O7P)n	poly d(brU)	5-bromo-2'-deoxy-5'-uridylic acid, homopolymer		chebi:15986		pmid	6182906;	;formula	C18H21Br2N4O12P(C9H10BrN2O7P)n
chebi:106995				1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C29H42N4O5	HNFJEPMYRFFBAZ-YHZQYDDPSA-N	526.669	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CNC	InChI=1S/C29H42N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,34H,8-10,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21-,22+,27+/m1/s1		chebi:24995		lincs	LSM-18349;	;formula	C29H42N4O5
chebi:114072				N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@H](C)CO	LQAOJDLPUWWIJF-UMEGOILYSA-N	C27H32N4O5S	InChI=1S/C27H32N4O5S/c1-19-15-31(20(2)17-32)37(34,35)26-10-9-22(23-13-28-18-29-14-23)12-24(26)36-25(19)16-30(3)27(33)11-21-7-5-4-6-8-21/h4-10,12-14,18-20,25,32H,11,15-17H2,1-3H3/t19-,20-,25-/m1/s1	524.634				lincs	LSM-25504;	;formula	C27H32N4O5S
chebi:60454				Fe-coproporphyrin III		InChI=1S/C36H38N4O8.Fe/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H6,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;	C36H36FeN4O8	[3,3',3'',3'''-(3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24))tetrapropanoato(2-)]iron	CC1=C(CCC(O)=O)C2=[N+]3C1=Cc1c(C)c(CCC(O)=O)c4C=C5C(C)=C(CCC(O)=O)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2	iron-coproporphyrin III	SXDINBXHOHHTMY-RGGAHWMASA-L	708.53800				formula	C36H36FeN4O8
chebi:113085				3-hex-1-ynyl-5H-indazolo[2,3-a][3,1]benzoxazine		CCCCC#CC1=CC2=C(C=C1)N3C(=C4C=CC=CC4=N3)OC2	PMRYXVLUXDPVDQ-UHFFFAOYSA-N	302.370	C20H18N2O	InChI=1S/C20H18N2O/c1-2-3-4-5-8-15-11-12-19-16(13-15)14-23-20-17-9-6-7-10-18(17)21-22(19)20/h6-7,9-13H,2-4,14H2,1H3				lincs	LSM-24495;	;formula	C20H18N2O
chebi:48309		chebi:21711	chebi:7278		N-formyl-L-glutamic acid		N-Formyl-L-glutamate	ADZLWSMFHHHOBV-BYPYZUCNSA-N	(2S)-2-(formylamino)pentanedioic acid	N-Formyl-L-glutamic acid	(2S)-2-formamidopentanedioic acid	C6H9NO5	InChI=1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1	175.13940	[H]C(=O)N[C@@H](CCC(O)=O)C(O)=O	N-formyl-L-glutamic acid		chebi:21650	chebi:50759		beilstein	1725403;	;cas	1681-96-5;	;kegg	C01045;	;formula	175.13940	C6H9NO5
chebi:47778		chebi:13730	chebi:22230		glyceride		glycerides	acylglycerol	glyceride	acylglycerols		chebi:33308		formula	
chebi:115148				N-[(5S,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CC4	InChI=1S/C28H36FN3O4/c1-18-14-32(15-20-9-10-20)19(2)17-36-25-13-21(30-27(33)22-7-5-6-8-24(22)29)11-12-23(25)28(34)31(3)16-26(18)35-4/h5-8,11-13,18-20,26H,9-10,14-17H2,1-4H3,(H,30,33)/t18-,19+,26+/m0/s1	FHVMFMOLSIFJFC-GNBJCERTSA-N	497.603	C28H36FN3O4		chebi:24995		lincs	LSM-26609;	;formula	C28H36FN3O4
chebi:28341		chebi:1144	chebi:19625		2-hydroxyacetophenone		benzoylcarbinol	glycolophenone	omega-Hydroxyacetophenone	phenacyl alcohol	OCC(=O)c1ccccc1	ZWVHTXAYIKBMEE-UHFFFAOYSA-N	C8H8O2	2-hydroxy-1-phenylethan-1-one	hydroxymethyl phenyl ketone	InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2	alpha-hydroxyacetophenone	136.14790		chebi:15734	chebi:25387		cas	582-24-1;	;kegg	C07189;	;pmid	24857496	24474634;	;formula	C8H8O2;	;reaxys	507951
chebi:117006				1-(1-azepanyl)-2-(4-bromophenyl)ethanone		C14H18BrNO	InChI=1S/C14H18BrNO/c15-13-7-5-12(6-8-13)11-14(17)16-9-3-1-2-4-10-16/h5-8H,1-4,9-11H2	C1CCCN(CC1)C(=O)CC2=CC=C(C=C2)Br	296.203	MDSQYPIECGFRON-UHFFFAOYSA-N		chebi:22160		lincs	LSM-28454;	;formula	C14H18BrNO
chebi:101559				N-(cyclohexylmethyl)-2-[(2S,3R,6S)-3-[[(3-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		C22H30FN3O4	419.491	C1CCC(CC1)CNC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)NC3=CC(=CC=C3)F	PGYGWAGYUXBZHY-VAMGGRTRSA-N	InChI=1S/C22H30FN3O4/c23-16-7-4-8-17(11-16)25-22(29)26-19-10-9-18(30-20(19)14-27)12-21(28)24-13-15-5-2-1-3-6-15/h4,7-11,15,18-20,27H,1-3,5-6,12-14H2,(H,24,28)(H2,25,26,29)/t18-,19-,20-/m1/s1				lincs	LSM-12922;	;formula	C22H30FN3O4
chebi:108826				1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-cyclohexylurea		InChI=1S/C31H42N4O6/c1-20-15-35(21(2)18-36)30(37)24-10-7-11-25(33-31(38)32-23-8-5-4-6-9-23)29(24)41-28(20)17-34(3)16-22-12-13-26-27(14-22)40-19-39-26/h7,10-14,20-21,23,28,36H,4-6,8-9,15-19H2,1-3H3,(H2,32,33,38)/t20-,21+,28+/m0/s1	C31H42N4O6	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	QXBUWZYZXJXLTK-BALWLHIASA-N	566.690				lincs	LSM-20225;	;formula	C31H42N4O6
chebi:13555				[heparan sulfate]-N-sulfoglucosamine		[heparan sulfate]-N-sulfoglucosamine		chebi:24495	chebi:35721		formula	
chebi:61694				L-cysteinylglycine zwitterion		178.21000	Cys-Gly zwitterion	Cys-Gly	ZUKPVRWZDMRIEO-VKHMYHEASA-N	InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1	L-cysteinylglycine	[NH3+][C@@H](CS)C(=O)NCC([O-])=O	C5H10N2O3S		chebi:60466		metacyc	CYS-GLY;	;formula	C5H10N2O3S
chebi:88081				fatty acid anion 23:0				chebi:58953		
chebi:89154				PI(20:2(11Z,14Z)/20:2(11Z,14Z))		PIno(20:2/20:2)	InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41,44-49,52-56H,3-10,15-16,21-40H2,1-2H3,(H,57,58)/b13-11-,14-12-,19-17-,20-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	PI(20:2n6/20:2n6)	1,2-Dieicosadienoyl-rac-glycero-3-phosphoinositol	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	PI(20:2/20:2)	PIno(40:4)	PI(20:2w6/20:2w6)	PIno(20:2w6/20:2w6)	Phosphatidylinositol(20:2w6/20:2w6)	Phosphatidylinositol(20:2n6/20:2n6)	[(2R)-2,3-bis[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(40:4)	Phosphatidylinositol(20:2/20:2)	915.183	Phosphatidylinositol(40:4)	1,2-Di(11Z,14Z-eicosadienoyl)-rac-glycero-3-phospho-(1'-myo-inositol)	C49H87O13P	FBAQYCRLNDMSDI-LAIUXWCJSA-N	PIno(20:2n6/20:2n6)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09878;	;metacyc	Phosphatidylinositols;	;formula	C49H87O13P;	;pmid	20671299
chebi:130842				[(1S)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-(4-fluorophenyl)methanone		C25H28FN3O5S	RVMALAFFYHTCFN-OAQYLSRUSA-N	CCS(=O)(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)C5=CC=C(C=C5)F	501.572	InChI=1S/C25H28FN3O5S/c1-4-35(32,33)28-13-25(14-28)15-29(24(31)16-5-7-17(26)8-6-16)21(12-30)23-22(25)19-10-9-18(34-3)11-20(19)27(23)2/h5-11,21,30H,4,12-15H2,1-3H3/t21-/m1/s1				lincs	LSM-42391;	;formula	C25H28FN3O5S
chebi:5992				Isobutyrylmallotochromene		Isobutyrylmallotochromene	470.513	InChI=1S/C26H30O8/c1-11(2)19(28)18-22(31)15(21(30)14-8-9-26(5,6)34-25(14)18)10-16-23(32)17(13(4)27)20(29)12(3)24(16)33-7/h8-9,11,29-32H,10H2,1-7H3	C26H30O8	COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c(O)c2C=CC(C)(C)Oc2c(C(=O)C(C)C)c1O	BYAZINICHUCWIL-UHFFFAOYSA-N				cas	116964-16-0;	;kegg	C09009;	;knapsack	C00002430;	;formula	C26H30O8
chebi:92134				N-(5-chloro-2-methoxyphenyl)-5-pyridin-4-yl-1,3,4-thiadiazol-2-amine		XKVVTHNIBOARFW-UHFFFAOYSA-N	C14H11ClN4OS	COC1=C(C=C(C=C1)Cl)NC2=NN=C(S2)C3=CC=NC=C3	318.783	InChI=1S/C14H11ClN4OS/c1-20-12-3-2-10(15)8-11(12)17-14-19-18-13(21-14)9-4-6-16-7-5-9/h2-8H,1H3,(H,17,19)		chebi:51683		lincs	LSM-2149;	;formula	C14H11ClN4OS
chebi:82593				trans-5,6-Dihydro-5,6-dihydroxy-7,12-dimethylbenz[a]anthracene		InChI=1S/C20H18O2/c1-11-13-7-3-4-8-14(13)12(2)18-17(11)15-9-5-6-10-16(15)19(21)20(18)22/h3-10,19-22H,1-2H3/t19-,20-/m0/s1	C20H18O2	trans-DMBA-5,6-dihydrodiol	Cc1c2[C@H](O)[C@@H](O)c3ccccc3-c2c(C)c2ccccc12	SGVWCDYKBWRHKJ-PMACEKPBSA-N	290.35570				cas	16644-15-8;	;kegg	C19607;	;formula	C20H18O2
chebi:68195				Myrocin D		BUKXEXVZJPKXME-POBLSUKHSA-N	C20H24O5	InChI=1S/C20H24O5/c1-4-17(2)8-11-13(22)14-15-18(3,16(23)25-14)6-5-10-7-19(10,15)20(11,24)12(21)9-17/h4,8,10,13-15,22,24H,1,5-7,9H2,2-3H3/t10-,13+,14+,15-,17+,18-,19-,20-/m0/s1	[H][C@@]12CC[C@]3(C)C(=O)O[C@]4([H])[C@H](O)C5=C[C@](C)(CC(=O)[C@]5(O)[C@]1(C2)[C@]34[H])C=C	344.40160		chebi:37581		pmid	21718054;	;formula	C20H24O5
chebi:123976				N-[(2S,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		RYGUZWJSQXSRBK-YZIHRLCOSA-N	C28H40N4O6S	InChI=1S/C28H40N4O6S/c1-20-17-32(21(2)19-33)28(35)24-16-22(29-27(34)12-9-15-30(3)4)13-14-25(24)38-26(20)18-31(5)39(36,37)23-10-7-6-8-11-23/h6-8,10-11,13-14,16,20-21,26,33H,9,12,15,17-19H2,1-5H3,(H,29,34)/t20-,21+,26-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO	560.708		chebi:35358		lincs	LSM-35418;	;formula	C28H40N4O6S
chebi:102388				1-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-8-[4-oxanyl(oxo)methyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		C27H42N4O6	518.647	InChI=1S/C27H42N4O6/c1-6-11-28-27(34)29-21-7-8-22-23(14-21)37-17-19(3)31(25(32)20-9-12-36-13-10-20)15-18(2)24(35-5)16-30(4)26(22)33/h7-8,14,18-20,24H,6,9-13,15-17H2,1-5H3,(H2,28,29,34)/t18-,19+,24+/m1/s1	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3CCOCC3)C)OC)C	NYJPVGKIWASVOA-IMWIBFENSA-N		chebi:24995		lincs	LSM-13739;	;formula	C27H42N4O6
chebi:38043				1,3,5-trioxane		BGJSXRVXTHVRSN-UHFFFAOYSA-N	90.07790	1,3,5-trioxacyclohexane	C1OCOCO1	sym-trioxane	C3H6O3	metaformaldehyde	1,3,5-Trioxan	InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2	s-trioxane	1,3,5-trioxane	formaldehyde, trimer		chebi:38044		wikipedia	1\,3\,5-Trioxane;	;beilstein	102769;	;formula	C3H6O3;	;gmelin	2230;	;cas	110-88-3;	;patent	CN1978438;	;reaxys	102769
chebi:7501				Neocembrene		VWSPQDDPRITBAM-KPGNMOGWSA-N	C20H32	CC(=C)[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C1	272.469	Neocembrene	InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+/t20-/m0/s1				cas	31570-39-5;	;kegg	C09140;	;knapsack	C00003458;	;formula	C20H32
chebi:129249				(1R,5S)-6-[(2-methoxyphenyl)methyl]-7-[4-(3-pyridinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		371.476	InChI=1S/C24H25N3O/c1-28-23-7-3-2-5-20(23)16-27-21-14-26-15-22(27)24(21)18-10-8-17(9-11-18)19-6-4-12-25-13-19/h2-13,21-22,24,26H,14-16H2,1H3/t21-,22+,24?	FUVVHTHCAJYJCG-RIKCKFAHSA-N	C24H25N3O	COC1=CC=CC=C1CN2[C@@H]3CNC[C@H]2C3C4=CC=C(C=C4)C5=CN=CC=C5				lincs	LSM-40800;	;formula	C24H25N3O
chebi:80424				Pelargonidin 3-O-3'',6''-O-dimalonylglucoside		FYXSNZOHHSEKPD-MQWSOPDOSA-O	605.47780	C27H25O16	InChI=1S/C27H24O16/c28-12-3-1-11(2-4-12)25-17(7-14-15(30)5-13(29)6-16(14)40-25)41-27-24(38)26(43-22(36)9-20(33)34)23(37)18(42-27)10-39-21(35)8-19(31)32/h1-7,18,23-24,26-27,37-38H,8-10H2,(H4-,28,29,30,31,32,33,34)/p+1/t18-,23-,24-,26+,27-/m1/s1	O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1OC(=O)CC(O)=O		chebi:71583		kegg	C16288;	;formula	C27H25O16
chebi:97968				LSM-9347		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)CC(F)(F)F)[C@H](C)CO	528.586	InChI=1S/C25H31F3N2O5S/c1-17-12-30(18(2)14-31)24(32)22-11-7-6-10-21(22)20-9-5-4-8-19(20)15-35-23(17)13-29(3)36(33,34)16-25(26,27)28/h4-11,17-18,23,31H,12-16H2,1-3H3/t17-,18+,23+/m0/s1	YLVWKLWKMUPGPR-YZZKKUAISA-N	C25H31F3N2O5S				lincs	LSM-9347;	;formula	C25H31F3N2O5S
chebi:90877				tipiracil hydrochloride		C1(=C(C(NC(N1)=O)=O)Cl)CN2C(CCC2)=N.Cl	5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]pyrimidine-2,4(1H,3H)-dione hydrochloride	InChI=1S/C9H11ClN4O2.ClH/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11;/h11H,1-4H2,(H2,12,13,15,16);1H	KGHYQYACJRXCAT-UHFFFAOYSA-N	1-[(5-chloro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]pyrrolidin-2-iminium chloride	279.123	tipiracil monohydrochloride	tipiracil.HCl	C9H12Cl2N4O2				wikipedia	Tipiracil;	;kegg	D10467;	;formula	C9H12Cl2N4O2;	;cas	183204-72-0;	;pmid	26677869	25900515	25812794	26254349	26428513	26084259	26509228	25750295	26163340	24562648	25901475	26370544	25230742	26722024	26557901	25970050	26723516	26197742;	;reaxys	9299131
chebi:73582				Leu-Cys		L-C	InChI=1S/C9H18N2O3S/c1-5(2)3-6(10)8(12)11-7(4-15)9(13)14/h5-7,15H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1	CC(C)C[C@H](N)C(=O)N[C@@H](CS)C(O)=O	234.31600	L-Leu-L-Cys	C9H18N2O3S	L-leucyl-L-cysteine	HIZYETOZLYFUFF-BQBZGAKWSA-N	LC		chebi:46761		hmdb	HMDB28926;	;reaxys	1712063;	;formula	C9H18N2O3S
chebi:96374				1-[[(4R,5R)-8-[(3S)-3-hydroxybut-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea		481.607	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@H](C)O)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	InChI=1S/C23H35N3O6S/c1-15(2)24-23(29)25(6)13-21-16(3)12-26(17(4)14-27)33(30,31)22-10-9-19(8-7-18(5)28)11-20(22)32-21/h9-11,15-18,21,27-28H,12-14H2,1-6H3,(H,24,29)/t16-,17-,18+,21+/m1/s1	VEFOSOMUCSIFLK-WIRSXHRWSA-N	C23H35N3O6S		chebi:35618		lincs	LSM-7753;	;formula	C23H35N3O6S
chebi:97975				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-1-propyl-N-(1,3-thiazol-2-yl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		480.581	FBORFXHKEDCJEC-RPHTVSPISA-N	InChI=1S/C25H28N4O4S/c1-3-11-28-21-17(18(14-30)22(28)23(31)27-25-26-10-12-34-25)13-29-19(21)9-8-16(24(29)32)15-6-4-5-7-20(15)33-2/h4-10,12,17-18,21-22,30H,3,11,13-14H2,1-2H3,(H,26,27,31)/t17-,18-,21+,22-/m1/s1	C25H28N4O4S	CCCN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC=CC=C4OC)[C@H]([C@@H]1C(=O)NC5=NC=CS5)CO				lincs	LSM-9354;	;formula	C25H28N4O4S
chebi:124981				1-[(1R)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-2-pyridin-4-ylethanone		540.654	C32H36N4O4	LPVAXFVUYYVBEP-NDEPHWFRSA-N	InChI=1S/C32H36N4O4/c1-39-24-5-3-23(4-6-24)19-36-21-32(11-15-35(16-12-32)29(38)17-22-9-13-33-14-10-22)30-26-8-7-25(40-2)18-27(26)34-31(30)28(36)20-37/h3-10,13-14,18,28,34,37H,11-12,15-17,19-21H2,1-2H3/t28-/m0/s1	COC1=CC=C(C=C1)CN2CC3(CCN(CC3)C(=O)CC4=CC=NC=C4)C5=C([C@@H]2CO)NC6=C5C=CC(=C6)OC				lincs	LSM-36441;	;formula	C32H36N4O4
chebi:75087				10-pentadecenoic acid		APXSAEQXOXTDAM-UHFFFAOYSA-N	240.38160	C15H28O2	[H]C(CCCC)=C([H])CCCCCCCCC(O)=O	C15:1, n-5	InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h5-6H,2-4,7-14H2,1H3,(H,16,17)	pentadec-10-enoic acid	15:1, n-5		chebi:75088		reaxys	14556086;	;formula	C15H28O2
chebi:49234				5beta,10beta-sibirene		(4aR,8aR)-7-isopropyl-4a-methyl-1-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene	5beta-eudesma-4(14),6-diene	[H][C@]12C=C(CC[C@@]1(C)CCCC2=C)C(C)C	(4aR,8aR)-4a-methyl-7-(propan-2-yl)-1-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene	ALUIZDJKPCNAGJ-HUUCEWRRSA-N	InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3/t14-,15-/m1/s1	C15H24	204.35106		chebi:49231		beilstein	5730635;	;formula	C15H24
chebi:26635				selenoglutathione		selenoglutathiones		chebi:47923		formula	
chebi:88857				3-Methyl-3-heptene		(3E)-3-methylhept-3-ene	CCC/C(=C(\\C)/CC)/[H]	InChI=1S/C8H16/c1-4-6-7-8(3)5-2/h7H,4-6H2,1-3H3/b8-7+	112.213	C8H16	AAUHUDBDDBJONC-BQYQJAHWSA-N				hmdb	HMDB61909;	;pmid	24421258;	;formula	C8H16
chebi:109711				2-[(3-bromo-5,7-dimethyl-2-imidazo[1,2-a]pyrimidinyl)methylthio]-1,3-benzoxazole		UQDCURYGCLBBAC-UHFFFAOYSA-N	389.271	CC1=CC(=NC2=NC(=C(N12)Br)CSC3=NC4=CC=CC=C4O3)C	C16H13BrN4OS	InChI=1S/C16H13BrN4OS/c1-9-7-10(2)21-14(17)12(19-15(21)18-9)8-23-16-20-11-5-3-4-6-13(11)22-16/h3-7H,8H2,1-2H3				lincs	LSM-21139;	;formula	C16H13BrN4OS
chebi:128560				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	C36H45F3N4O5	InChI=1S/C36H45F3N4O5/c1-24-20-43(25(2)23-44)35(46)31-19-30(41-34(45)28-14-16-40-17-15-28)12-13-32(31)48-26(3)7-5-6-18-47-33(24)22-42(4)21-27-8-10-29(11-9-27)36(37,38)39/h8-17,19,24-26,33,44H,5-7,18,20-23H2,1-4H3,(H,41,45)/t24-,25-,26+,33+/m1/s1	670.763	ULSHRNFHFOMVNH-DWAIMSSFSA-N		chebi:24995		lincs	LSM-40114;	;formula	C36H45F3N4O5
chebi:118919				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide		C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	UFNCHKMEJBOGRV-CYXNTTPDSA-N	C28H35N3O4	477.596	InChI=1S/C28H35N3O4/c32-20-26-25(30-27(33)15-18-31-16-5-2-6-17-31)14-13-24(35-26)19-28(34)29-23-11-9-22(10-12-23)21-7-3-1-4-8-21/h1,3-4,7-14,24-26,32H,2,5-6,15-20H2,(H,29,34)(H,30,33)/t24-,25-,26+/m1/s1				lincs	LSM-30368;	;formula	C28H35N3O4
chebi:17075		chebi:12216	chebi:2190	chebi:20726		6-hydroxyhexano-6-lactone		7-hydroxyoxepan-2-one	FXIBGWAZMBWMLW-UHFFFAOYSA-N	OC1CCCCC(=O)O1	InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9-5/h5,7H,1-4H2	6-Hydroxyhexan-6-olide	6-Hydroxy-6-hexanolactone	130.14180	C6H10O3		chebi:25000		kegg	C03241;	;formula	C6H10O3
chebi:124044				4-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[[1-oxo-3-(1-piperidinyl)propyl]amino]ethyl]-3-oxanyl]benzamide		InChI=1S/C23H34FN3O4/c24-18-6-4-17(5-7-18)23(30)26-20-9-8-19(31-21(20)16-28)10-12-25-22(29)11-15-27-13-2-1-3-14-27/h4-7,19-21,28H,1-3,8-16H2,(H,25,29)(H,26,30)/t19-,20+,21+/m0/s1	C1CCN(CC1)CCC(=O)NCC[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=CC=C(C=C3)F	C23H34FN3O4	435.533	WNYASTHCVUIKOZ-PWRODBHTSA-N				lincs	LSM-35486;	;formula	C23H34FN3O4
chebi:86689				lignin cw compound-137		CC(C1=CC=C(C=C1)OC(COC(C)=O)C(C=2C=CC(=C(C2)OC)OC(C)=O)OC(C)=O)OC(C)=O	InChI=1S/C26H30O10/c1-15(33-17(3)28)20-7-10-22(11-8-20)36-25(14-32-16(2)27)26(35-19(5)30)21-9-12-23(34-18(4)29)24(13-21)31-6/h7-13,15,25-26H,14H2,1-6H3	C26H30O10	GVJUMDNJCJDHDS-UHFFFAOYSA-N	502.18389716				formula	C26H30O10
chebi:34881				Nafoxidine		425.563	Nafoxidine	InChI=1S/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3	COc1ccc2c(CCC(c3ccccc3)=C2c2ccc(OCCN3CCCC3)cc2)c1	C29H31NO2	JEYWNNAZDLFBFF-UHFFFAOYSA-N				cas	1845-11-0;	;kegg	C14212;	;formula	C29H31NO2
chebi:3202				Buchananine		InChI=1S/C12H15NO7/c14-8-7(20-12(18)10(16)9(8)15)5-19-11(17)6-2-1-3-13-4-6/h1-4,7-10,12,14-16,18H,5H2/t7-,8-,9+,10-,12+/m1/s1	Buchananine	C12H15NO7	285.250	O[C@H]1O[C@H](COC(=O)c2cccnc2)[C@@H](O)[C@H](O)[C@H]1O	ASJDJBXXEHTEBW-GPTQDWHKSA-N		chebi:33859		cas	70802-12-9;	;kegg	C10134;	;knapsack	C00002025;	;formula	C12H15NO7
chebi:28032		chebi:1732	chebi:40495	chebi:20257		4'-hydroxyacetophenone		4-Hydroxyacetophenone	para-Hydroxyacetophenone	4-Acetylphenol	Methyl p-hydroxyphenyl ketone	1-(4-hydroxyphenyl)ethanone	p-Hydroxyacetophenone	C8H8O2	p-Hydroxyphenyl methyl ketone	136.14790	4'-Hydroxyacetophenone	TXFPEBPIARQUIG-UHFFFAOYSA-N	CC(=O)c1ccc(O)cc1	(4-hydroxyphenyl)ethan-1-one	InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3	4'-hydroxyacetophenone	(4-Hydroxyphenyl)ethan-1-one		chebi:25387		wikipedia	Piceol;	;um-bbd_compid	c0694;	;pdbechem	AC6;	;kegg	C10700;	;formula	C8H8O2;	;cas	99-93-4;	;reaxys	774355;	;pmid	21848266	22484946	23738459	23014895	23252272;	;knapsack	C00002698;	;metacyc	CPD-10598
chebi:31838				metiazinic acid		C15H13NO2S	acidum metiazinicum	10-Methylphenothiazine-2-acetic acid	InChI=1S/C15H13NO2S/c1-16-11-4-2-3-5-13(11)19-14-7-6-10(8-12(14)16)9-15(17)18/h2-8H,9H2,1H3,(H,17,18)	LMINNBXUMGNKMM-UHFFFAOYSA-N	N-Methyl-3-phenothiazinylacetic acid	271.33400	(10-Methyl-2-phenothiazinyl)acetic acid	(10-methyl-10H-phenothiazin-2-yl)acetic acid	acide metiazinique	Methiazinic acid	acido metiazinico	2-(10-Methyl-2-phenothiazinyl)essigsaeure	CN1c2ccccc2Sc2ccc(CC(O)=O)cc12	metiazinic acid				beilstein	619561;	;cas	13993-65-2;	;kegg	D01189;	;pmid	509935;	;formula	C15H13NO2S
chebi:34869		chebi:21696		n-cyclopropylammeline		N-cyclopropylammeline	167.169	C6H9N5O	Nc1nc(O)nc(NC2CC2)n1	2-Hydroxy-4-amino-6-(cyclopropylamino)-1,3,5-triazine	N-Cyclopropylammeline	YWSPFJMRXWALBW-UHFFFAOYSA-N	InChI=1S/C6H9N5O/c7-4-9-5(8-3-1-2-3)11-6(12)10-4/h3H,1-2H2,(H4,7,8,9,10,11,12)				um-bbd_compid	c0761;	;kegg	C14148;	;formula	C6H9N5O
chebi:57534				1-acylglycerone 3-phosphate(2-)		a 1-acylglycerone 3-phosphate	C4H4O7PR	1-acylglycerone 3-phosphate dianion	[O-]P([O-])(=O)OCC(=O)COC([*])=O		chebi:62643		formula	C4H4O7PR
chebi:102450				[(3R)-2-tert-butylsulfinyl-4-[3-(3-cyclopentylprop-1-ynyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone		576.795	C33H44N4O3S	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C#CCC4CCCC4)C(=O)N5CCN(CC5)C	InChI=1S/C33H44N4O3S/c1-33(2,3)41(40)37-23-27-22-28(32(39)36-18-16-35(4)17-19-36)34-31(30(27)29(37)15-20-38)26-14-8-13-25(21-26)12-7-11-24-9-5-6-10-24/h8,13-14,21-22,24,29,38H,5-6,9-11,15-20,23H2,1-4H3/t29-,41?/m1/s1	LIWWQJPEXSZFEM-BWCOESTKSA-N				lincs	LSM-13801;	;formula	C33H44N4O3S
chebi:36434				octadecatrienoate		C18H29O2	[O-]C([*])=O	277.4234	Octadecatrienoat	octadecatrienoate	octadecatrienoates		chebi:76567	chebi:59203	chebi:57560		formula	C18H29O2
chebi:113081				3-(4-nitrophenyl)-2H-phthalazine-1,4-dione		POOVNRMVMWCFKK-UHFFFAOYSA-N	283.239	C1=CC=C2C(=C1)C(=O)NN(C2=O)C3=CC=C(C=C3)[N+](=O)[O-]	InChI=1S/C14H9N3O4/c18-13-11-3-1-2-4-12(11)14(19)16(15-13)9-5-7-10(8-6-9)17(20)21/h1-8H,(H,15,18)	C14H9N3O4				lincs	LSM-24491;	;formula	C14H9N3O4
chebi:92042				1-(4-chlorophenyl)-5-[[[methylamino(sulfanylidene)methyl]hydrazinylidene]methyl]-4-pyrazolecarboxylic acid methyl ester		351.813	InChI=1S/C14H14ClN5O2S/c1-16-14(23)19-17-8-12-11(13(21)22-2)7-18-20(12)10-5-3-9(15)4-6-10/h3-8H,1-2H3,(H2,16,19,23)	WGQZMIDXIJRQIG-UHFFFAOYSA-N	C14H14ClN5O2S	CNC(=S)NN=CC1=C(C=NN1C2=CC=C(C=C2)Cl)C(=O)OC				lincs	LSM-2024;	;formula	C14H14ClN5O2S
chebi:76470				(3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-CoA(4-)		(R)-3-hydroxy-(15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriaconta-15,18,21,24,27-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C51H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,37-40,44-46,50,59,62-63H,4,7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t39-,40-,44-,45-,46+,50-/m1/s1	C51H80N7O18P3S	ZFKMTILXBWNELO-YFDUICMCSA-J	1204.20300	(R)-3-hydroxy-(15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-coenzyme A(4-)	(3R)-hydroxy-(15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA	(3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-coenzyme A(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:84948	chebi:57319	chebi:65102		formula	C51H80N7O18P3S
chebi:50694		chebi:44053	chebi:6939		minocycline		(4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE	(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide	minomycin	minocycline	minociclinum	minociclina	DYKFCLLONBREIL-KVUCHLLUSA-N	InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1	7-Dimethylamino-6-demethyl-6-deoxytetracycline	[H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C	457.47650	C23H27N3O7	Minocycline				cas	10118-90-8;	;pdbechem	MIY;	;kegg	D05045	C07225;	;hmdb	HMDB15152;	;formula	457.47650	C23H27N3O7;	;lipid_maps_instance	LMPK07000002;	;patent	WO2008104734	US3226436;	;drugbank	DB01017;	;beilstein	3077644;	;reaxys	3077644;	;knapsack	C00018686
chebi:77454				dextrobupivacaine hydrochloride hydrate		(2R)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride--water (1/1)	dextrobupivacaine hydrochloride monohydrate	(R)-1-butyl-2',6'-pipecoloxylidide hydrochloride hydrate	342.90400	dextrobupivacaine monohydrochloride monohydrate	C18H31ClN2O2	O.Cl.CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	InChI=1S/C18H28N2O.ClH.H2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H;1H2/t16-;;/m1../s1	HUCIWBPMHXGLFM-GGMCWBHBSA-N	dextrobupivacaine.HCl.H2O	(2R)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium chloride--water (1/1)		chebi:77449		formula	C18H31ClN2O2
chebi:123807				1-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		584.748	C32H48N4O6	InChI=1S/C32H48N4O6/c1-22-19-36(23(2)21-37)31(38)28-18-26(34(4)5)13-16-29(28)42-24(3)10-8-9-17-41-30(22)20-35(6)32(39)33-25-11-14-27(40-7)15-12-25/h11-16,18,22-24,30,37H,8-10,17,19-21H2,1-7H3,(H,33,39)/t22-,23-,24+,30-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC	IYJPIDGCXVWPNR-HTWFIQDWSA-N		chebi:24995		lincs	LSM-35249;	;formula	C32H48N4O6
chebi:50006				stilbene oxide		O1C(C1c1ccccc1)c1ccccc1	InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H	196.24448	ARCJQKUWGAZPFX-UHFFFAOYSA-N	2,3-diphenyloxirane	C14H12O		chebi:32955		cas	17619-97-5;	;beilstein	136650;	;formula	C14H12O
chebi:84350				2-hydroxydocosenoate		OC([*])C([O-])=O	353.5591	2-OH-22:1(1-)	C22H41O3	2-hydroxydocosenoate		chebi:131870	chebi:76176	chebi:57560		formula	C22H41O3
chebi:80618				Isoniazid pyruvate		C9H9N3O3	InChI=1S/C9H9N3O3/c1-6(9(14)15)11-12-8(13)7-2-4-10-5-3-7/h2-5H,1H3,(H,12,13)(H,14,15)/b11-6+	ZGGPNDKKJIWQJU-IZZDOVSWSA-N	207.18610	C\\C(C(O)=O)=N/NC(=O)c1ccncc1		chebi:25384		cas	1081-50-1;	;kegg	C16624;	;formula	C9H9N3O3
chebi:31511				Disodium edetate dihydrate		Disodium edetate dihydrate	C10H14N2O8.2Na.2H2O	Edetate disodium				cas	6381-92-6;	;kegg	D01802;	;formula	C10H14N2O8.2Na.2H2O
chebi:79482				17a-Aza-D-homoandrost-5-en-3beta-ol		C19H31NO	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCCN2	InChI=1S/C19H31NO/c1-18-9-7-14(21)12-13(18)5-6-15-16(18)8-10-19(2)17(15)4-3-11-20-19/h5,14-17,20-21H,3-4,6-12H2,1-2H3/t14-,15+,16-,17-,18-,19-/m0/s1	GWLZIXUQGCRFNW-QSMSVPEVSA-N	289.45550				kegg	C14958;	;formula	C19H31NO
chebi:108208				2-(4-benzofuro[3,2-d]pyrimidinylthio)-N-(3-methylphenyl)acetamide		InChI=1S/C19H15N3O2S/c1-12-5-4-6-13(9-12)22-16(23)10-25-19-18-17(20-11-21-19)14-7-2-3-8-15(14)24-18/h2-9,11H,10H2,1H3,(H,22,23)	C19H15N3O2S	CC1=CC(=CC=C1)NC(=O)CSC2=NC=NC3=C2OC4=CC=CC=C43	349.408	BVYKEWNTVXGSHF-UHFFFAOYSA-N				lincs	LSM-19585;	;formula	C19H15N3O2S
chebi:122335				N-cyclohexyl-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]acetamide		C1CCC(CC1)NC(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	397.510	NIFMHKNMYGHVIX-RCCFBDPRSA-N	InChI=1S/C20H35N3O5/c24-14-18-17(22-20(26)13-23-8-10-27-11-9-23)7-6-16(28-18)12-19(25)21-15-4-2-1-3-5-15/h15-18,24H,1-14H2,(H,21,25)(H,22,26)/t16-,17+,18+/m0/s1	C20H35N3O5		chebi:22475		lincs	LSM-33778;	;formula	C20H35N3O5
chebi:73015				Ac-D-Phe-His-D-Pro		InChI=1S/C22H27N5O5/c1-14(28)25-17(10-15-6-3-2-4-7-15)20(29)26-18(11-16-12-23-13-24-16)21(30)27-9-5-8-19(27)22(31)32/h2-4,6-7,12-13,17-19H,5,8-11H2,1H3,(H,23,24)(H,25,28)(H,26,29)(H,31,32)/t17-,18+,19-/m1/s1	441.48030	NFDVBRYUYXDEQO-CEXWTWQISA-N	CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(O)=O	Ac-fHp-OH	N-ACETYL-D-PHE-L-HIS-D-PRO-OH	C22H27N5O5	N-acetyl-D-phenylalanyl-L-histidyl-D-proline		chebi:47923		pdb	1MCI;	;pmid	8346191;	;formula	C22H27N5O5
chebi:89585				PC(18:2(9Z,12Z)/22:1(13Z))		Phosphatidylcholine(40:3)	C48H90NO8P	Phosphatidylcholine(18:2n6/22:1n9)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC aa C40:3	1-Linoleoyl-2-erucoyl-sn-glycero-3-phosphocholine	Lecithin	(2-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(18:2w6/22:1w9)	GPCho(40:3)	GPCho(18:2n6/22:1n9)	840.206	PC(18:2w6/22:1w9)	InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h15,17,20-22,26,46H,6-14,16,18-19,23-25,27-45H2,1-5H3/b17-15-,22-20-,26-21-/t46-/m1/s1	GPCho(18:2/22:1)	Phosphatidylcholine(18:2/22:1)	JJWICPUXGFOAPG-PUXNAPJVSA-N	PC(18:2/22:1)	PC(18:2n6/22:1n9)	PC(40:3)	GPCho(18:2w6/22:1w9)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08151;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C48H90NO8P;	;pmid	24023812
chebi:39120				(-)-trans-allethrin		ZCVAOQKBXKSDMS-DRXWIORDSA-N	CC(C)=C[C@H]1[C@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C	2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17+/m0/s1	3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	C19H26O3	302.40794		chebi:39117		beilstein	7113139;	;formula	C19H26O3
chebi:118883				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]-1-phenylmethanesulfonamide		RRAIEYROWAKKHB-CMKODMSKSA-N	CC(C)C1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)CC3=CC=CC=C3	C20H30N4O4S	422.543	InChI=1S/C20H30N4O4S/c1-15(2)19-12-24(23-21-19)11-10-17-8-9-18(20(13-25)28-17)22-29(26,27)14-16-6-4-3-5-7-16/h3-7,12,15,17-18,20,22,25H,8-11,13-14H2,1-2H3/t17-,18-,20+/m0/s1				lincs	LSM-30332;	;formula	C20H30N4O4S
chebi:71711				phosphatidylethanolamine 32:0		PE(32:0)	C37H74NO8P	phosphatidylethanolamine(32:0)	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	PE 32:0		chebi:64612		formula	C37H74NO8P
chebi:73908				2,4-diamino-6,7-diisopropylpteridine		vibriostat	Vibrio Static Agent 0.129	246.31150	O/129	C12H18N6	vibriostatic compound O/129	vibriostatic agent	vibriostatic compound OH29	LIVXWXAMTVJGCO-UHFFFAOYSA-N	AH10639	vibriostatic agent O/129	CC(C)c1nc2nc(N)nc(N)c2nc1C(C)C	vibriostatic reagent	InChI=1S/C12H18N6/c1-5(2)7-8(6(3)4)16-11-9(15-7)10(13)17-12(14)18-11/h5-6H,1-4H3,(H4,13,14,16,17,18)	O 129	0/129	O129	vibriostat reagent	6,7-diisopropylpteridine-2,4-diamine				pmid	1353821	7165216	13132906	6394970	11394182	3008635;	;formula	C12H18N6;	;reaxys	268787
chebi:6067				isotretinoin		Claravis	Neovitamin A acid	isotretinoina	cis-RA	Accutane	isotretinoino	C20H28O2	InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-	Amnesteem	(7E,9E,11E,13Z)-retinoic acid	isotretinoin	(2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid	13-RA	CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C\\C(O)=O	isotretinoine	isotretinoinum	SHGAZHPCJJPHSC-XFYACQKRSA-N	13-cis-Vitamin A acid	300.43512	13-cis-retinoic acid		chebi:26536		wikipedia	Isotretinoin;	;beilstein	1885770;	;kegg	D00348;	;hmdb	HMDB06219;	;formula	C20H28O2;	;patent	EP111325	US4556518;	;cas	4759-48-2;	;drugbank	DB00982;	;lipid_maps_instance	LMPR01090021;	;pmid	15304471	19568610	11866680	18788179	18077132	9807973	20482692	23676507	11606947;	;reaxys	1885770
chebi:93493				4-oxo-2-(trifluoromethyl)-1H-thieno[3,4-b]pyridine-7-carboxylic acid methyl ester		InChI=1S/C10H6F3NO3S/c1-17-9(16)8-7-4(3-18-8)5(15)2-6(14-7)10(11,12)13/h2-3,14H,1H3	277.221	TXKLKXDFQLQJJI-UHFFFAOYSA-N	C10H6F3NO3S	COC(=O)C1=C2C(=CS1)C(=O)C=C(N2)C(F)(F)F				lincs	LSM-3912;	;formula	C10H6F3NO3S
chebi:37818				cycloundecyne		cycloundecyne	150.26062	PJIYBBSKJDMKBC-UHFFFAOYSA-N	C1CCCCC#CCCCC1	InChI=1S/C11H18/c1-2-4-6-8-10-11-9-7-5-3-1/h1-9H2	C11H18		chebi:33648		cas	702-32-9;	;beilstein	2346592;	;formula	C11H18
chebi:95023				N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]-2-naphthalenecarboxamide		InChI=1S/C26H28N4O2/c31-24(22-11-10-20-6-4-5-7-21(20)18-22)27-14-17-29-15-12-26(13-16-29)25(32)28-19-30(26)23-8-2-1-3-9-23/h1-11,18H,12-17,19H2,(H,27,31)(H,28,32)	C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCNC(=O)C4=CC5=CC=CC=C5C=C4	FAIFAFUXFFWVNQ-UHFFFAOYSA-N	C26H28N4O2	428.527		chebi:48739		lincs	LSM-6256;	;formula	C26H28N4O2
chebi:95804				N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide		InChI=1S/C28H38N2O7S/c1-19-16-30(20(2)18-31)38(33,34)27-9-8-23(22-6-5-7-24(14-22)35-4)15-25(27)37-26(19)17-29(3)28(32)21-10-12-36-13-11-21/h5-9,14-15,19-21,26,31H,10-13,16-18H2,1-4H3/t19-,20-,26+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	C28H38N2O7S	546.678	HDWGWTYDTDHGLT-CUVVAGTFSA-N		chebi:51683		lincs	LSM-7183;	;formula	C28H38N2O7S
chebi:94680				2,2-diphenylacetic acid 2-(diethylamino)ethyl ester		311.419	C20H25NO2	InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3	JGOAIQNSOGZNBX-UHFFFAOYSA-N	CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2				lincs	LSM-5704;	;formula	C20H25NO2
chebi:58444		chebi:64715		1-(sn-glycero-3-O-phosphonato)-1D-myo-inositol		sn-glycero-3-phospho-1D-myo-inositol	333.20640	OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	(2S)-2,3-dihydroxypropyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/p-1/t3-,4-,5-,6+,7-,8-,9-/m1/s1	1D-myo-inositol 1-[(2R)-2,3-dihydroxypropyl phosphate]	BMVUIWJCUQSHLZ-UJGXJMNGSA-M	C9H18O11P	1-(sn-glycero-3-phospho)-1D-myo-inositol(1-)	(2R)-2,3-dihydroxypropyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate				metacyc	CPD-541;	;formula	333.20640	C9H18O11P
chebi:73423				1-(alk-1-enyl)-sn-glycero-3-phosphate		1-(alk-1-enyl)-sn-glycero-3-phosphates	O[C@H](COC=C[*])COP(O)(O)=O	C5H10O6PR		chebi:17106	chebi:76170		kegg	C15646;	;lipid_maps_class	LMGP1007;	;formula	C5H10O6PR
chebi:87805				ethionamide S-oxide		ethionamide S-oxide	C1=C(C=C(N=C1)CC)C(=S=O)N	1-(2-ethylpyridin-4-yl)-1-(oxo-lambda(4)-sulfanylidene)methanamine	QDQQNGZRIJPDGA-UHFFFAOYSA-N	ethionamide sulfoxide	InChI=1S/C8H10N2OS/c1-2-7-5-6(3-4-10-7)8(9)12-11/h3-5H,2,9H2,1H3	C8H10N2OS	182.244	ethionamide sulphoxide				hmdb	HMDB60624;	;reaxys	472920;	;formula	C8H10N2OS;	;pmid	5204733	21268048	5944589	11823459
chebi:122627				N-[(5R,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	QXMKZAKCOIHKOR-UDCNLSRBSA-N	InChI=1S/C28H36FN3O4/c1-18-14-32(15-20-8-9-20)19(2)17-36-25-13-23(30-27(33)21-6-5-7-22(29)12-21)10-11-24(25)28(34)31(3)16-26(18)35-4/h5-7,10-13,18-20,26H,8-9,14-17H2,1-4H3,(H,30,33)/t18-,19-,26+/m1/s1	497.603	C28H36FN3O4		chebi:24995		lincs	LSM-34070;	;formula	C28H36FN3O4
chebi:97803				N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]ethyl]cyclobutanecarboxamide		383.483	CARWJPWJJJMDHW-BBWFWOEESA-N	InChI=1S/C19H33N3O5/c23-13-17-16(21-18(24)12-22-8-10-26-11-9-22)5-4-15(27-17)6-7-20-19(25)14-2-1-3-14/h14-17,23H,1-13H2,(H,20,25)(H,21,24)/t15-,16+,17-/m0/s1	C1CC(C1)C(=O)NCC[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3	C19H33N3O5		chebi:22475		lincs	LSM-9182;	;formula	C19H33N3O5
chebi:61471				(2Z,4E)-4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-)		(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate	(2Z,4E)-4-carboxy-2-hydroxyhexa-2,4-dienedioate	(2Z,4E)-4-carboxylato-2-hydroxyhexa-2,4-dienedioate	(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate(3-)	(Z,E)-4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-)	C7H3O7	InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+,4-1-	199.09450	QWLUKZXOQAQUFQ-NAOWAUKJSA-K	(1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate trianion	(E,Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate	O\\C(=C/C(=C\\C([O-])=O)C([O-])=O)C([O-])=O		chebi:27092		pmid	21219457;	;formula	C7H3O7
chebi:64181				2-decaprenyl-6-methoxy-3-methylhydroquinone		C58H90O3	XCOXSBLQZPFVGK-RGIWONJESA-N	2-decaprenyl-6-methoxy-3-methyl-1,4-benzoquinol	6-methoxy-3-methyl-2-decaprenylhydroquinone	3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-methoxy-2-methylbenzene-1,4-diol	835.33340	6-methoxy-3-methyl-2-decaprenyl-1,4-benzoquinol	InChI=1S/C58H90O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43,59-60H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+,53-41+	COc1cc(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O	6-methoxy-3-methyl-2-all-trans-decaprenyl-1,4-benzoquinol				metacyc	CPD-9871;	;formula	C58H90O3
chebi:42094				2,4-Dihydroxybenzoic acid		2,4-DIHYDROXYBENZOIC ACID	InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)	4-Carboxyresorcinol	2,4-Dihydroxy-Benzoic acid	FEMA 3798	C7H6O4	154.12014	2,4-DHBA	UIAFKZKHHVMJGS-UHFFFAOYSA-N	O=C(O)C1=C(C=C(C=C1)O)O	Resorcylic acid, beta	b-Resorcylic acid, 8CI	p-Hydroxysalicylic acid	2,4-dihydroxybenzoic acid	beta-Resorcylic acid	beta-Resorcinolic acid	Resorcinol-4-carboxylic acid	4-Hydroxysalicylic acid		chebi:24676		pdbechem	DOB;	;hmdb	HMDB29666;	;formula	C7H6O4;	;cas	89-86-1;	;pmid	19812218	12771321;	;knapsack	C00033542
chebi:58590				gibberellin A3(1-)		IXORZMNAPKEEDV-OBDJNFEBSA-M	C19H21O6	345.36640	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O	2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylate	(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylate	InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1		chebi:59139		formula	C19H21O6
chebi:38707				3-carboxy-3-mercaptopropanoate		3-carboxy-3-sulfanylpropanoate	C4H5O4S	NJRXVEJTAYWCQJ-UHFFFAOYSA-M	OC(=O)C(S)CC([O-])=O	149.14610	InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-1		chebi:38708		beilstein	8141616;	;gmelin	2186863;	;formula	C4H5O4S
chebi:128161				(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-1'-(3-pyridinylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C26H33N5O3/c1-4-9-28-25(33)31-17-26(15-30(16-26)13-18-6-5-10-27-12-18)23-20-8-7-19(34-3)11-21(20)29(2)24(23)22(31)14-32/h5-8,10-12,22,32H,4,9,13-17H2,1-3H3,(H,28,33)/t22-/m0/s1	463.573	C26H33N5O3	KFUDZWZDFVVFQZ-QFIPXVFZSA-N	CCCNC(=O)N1CC2(CN(C2)CC3=CN=CC=C3)C4=C([C@@H]1CO)N(C5=C4C=CC(=C5)OC)C				lincs	LSM-39716;	;formula	C26H33N5O3
chebi:85310				2-(3,4-dihydroxyphenyl)-2-oxoethyl thiocyanate		2-(3,4-dihydroxyphenyl)-2-oxoethyl thiocyanate	209.22200	Oc1ccc(cc1O)C(=O)CSC#N	InChI=1S/C9H7NO3S/c10-5-14-4-9(13)6-1-2-7(11)8(12)3-6/h1-3,11-12H,4H2	BIX	1-(3,4-dihydroxyphenyl)-2-thiocyanate-ethanone	C9H7NO3S	BiP inducer X	immunoglobulin heavy-chain binding protein inducer X	SVFLBLCWKKQKDW-UHFFFAOYSA-N		chebi:76224		reaxys	3292146;	;formula	C9H7NO3S;	;pmid	23216380	18049481	20857693
chebi:41994				(4R,5S,6S,7R)-1,3-bis(3-aminobenzyl)-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one		[H]O[C@]1([H])[C@@]([H])(O[H])[C@]([H])(N(C(=O)N(C([H])([H])c2c([H])c([H])c([H])c(N([H])[H])c2[H])[C@]1([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])c1c([H])c([H])c([H])c(N([H])[H])c1[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	C33H36N4O3	InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1	[4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS([(3-AMINO)PHENYL]METHYL)-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPINONE	536.66410	(4R,5S,6S,7R)-1,3-bis(3-aminobenzyl)-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one	KYRSNWPSSXSNEP-ZRTHHSRSSA-N				pdbechem	DMQ;	;formula	C33H36N4O3
chebi:98612				LSM-9991		KPHBLEYIQPKXAE-NTSGDEEZSA-N	InChI=1S/C24H21F2N5O4/c25-14-6-13(7-15(26)8-14)9-29-23(34)21-16(12-32)19-11-30-18(2-1-3-20(30)33)22(21)31(19)24(35)17-10-27-4-5-28-17/h1-8,10,16,19,21-22,32H,9,11-12H2,(H,29,34)/t16-,19-,21+,22+/m0/s1	C24H21F2N5O4	481.452	C1[C@H]2[C@@H]([C@H]([C@H](N2C(=O)C3=NC=CN=C3)C4=CC=CC(=O)N41)C(=O)NCC5=CC(=CC(=C5)F)F)CO		chebi:37622		lincs	LSM-9991;	;formula	C24H21F2N5O4
chebi:73337				(R)-alpha-methylhistamine		125.17160	(R)-(-)-alpha-methylhistamine	XNQIOISZPFVUFG-RXMQYKEDSA-N	C[C@@H](N)Cc1c[nH]cn1	InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/m1/s1	C6H11N3	(2R)-1-(1H-imidazol-4-yl)propan-2-amine	(R)alpha-Me-histamine	(R)-(-)-4-(2-aminopropyl)imidazole				cas	75614-87-8;	;patent	US5773457	US2002151576	EP214058	US4767778	US2003113309	US2005245587;	;reaxys	6053636;	;formula	C6H11N3;	;pmid	7902173	23597562
chebi:23294				cis-4,5-dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate		cis-4,5-dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate		chebi:36193		
chebi:53094				imidazoline		70.09310	4,5-dihydro-1H-imidazole	C3H6N2	C1CN=CN1	4,5-Dihydro-1H-imidazole	MTNDZQHUAFNZQY-UHFFFAOYSA-N	2-Imidazoline	InChI=1S/C3H6N2/c1-2-5-3-4-1/h3H,1-2H2,(H,4,5)				beilstein	103920;	;cas	504-75-6;	;gmelin	2431371;	;formula	C3H6N2
chebi:51225				Yo-Pro-1		[I-].[I-].[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)C)c2ccccc12	4-((3-methyl-2(3H)-benzoxazolylidene)methyl)-1-(3-(trimethylammonio)propyl)quinolinium diiodide	C24H29I2N3O	InChI=1S/C24H29N3O.2HI/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21;;/h5-8,10-14,16,18H,9,15,17H2,1-4H3;2*1H/q+2;;/p-2	YO-Pro-1	ULHRKLSNHXXJLO-UHFFFAOYSA-L	629.31550	4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]quinolinium diiodide	3-methyl-2-[{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}methyl]-1,3-benzoxazol-3-ium diiodide				cas	152068-09-2;	;formula	C24H29I2N3O
chebi:48778				7alpha,26-dihydroxy-5beta-cholestan-3-one		418.65234	C27H46O3	[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)CO)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2	InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-19,21-25,28,30H,5-16H2,1-4H3/t17?,18-,19+,21-,22+,23+,24-,25+,26+,27-/m1/s1	HXGWUGDCIVSGLK-QOXJXTBWSA-N	7alpha,26-dihydroxy-5beta-cholestan-3-one	5beta-cholestan-7alpha,27-diol-3-one	5beta-cholestan-7alpha,26-diol-3-one		chebi:47788		formula	C27H46O3
chebi:84425				9-PAHSA		9-(hexadecanoyloxy)octadecanoic acid	MHQWHZLXDBVXML-UHFFFAOYSA-N	9-(palmitoyloxy)octadecanoic acid	9-(palmitoyloxy)stearic acid	palmitic acid-9-hydroxystearic acid	538.88540	InChI=1S/C34H66O4/c1-3-5-7-9-11-12-13-14-15-16-18-23-27-31-34(37)38-32(28-24-20-17-10-8-6-4-2)29-25-21-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)	C34H66O4	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(O)=O		chebi:84426	chebi:15904		reaxys	24107491;	;formula	C34H66O4;	;pmid	25303528
chebi:66611				nardoperoxide		CC(C)[C@@]12CC[C@@](C)(OO1)C1=C([C@H](C)CC1=O)[C@H]2O	InChI=1S/C15H22O4/c1-8(2)15-6-5-14(4,18-19-15)12-10(16)7-9(3)11(12)13(15)17/h8-9,13,17H,5-7H2,1-4H3/t9-,13-,14-,15-/m1/s1	266.33280	(1R,4R,7R,8R)-8-hydroxy-1,4-dimethyl-7-(propan-2-yl)-1,4,5,6,7,8-hexahydro-4,7-epidioxyazulen-3(2H)-one	BDBRZURCDWHOCK-SEWBAHNZSA-N	C15H22O4		chebi:35681	chebi:51689	chebi:25702		reaxys	8039841;	;formula	C15H22O4
chebi:121539				N-[2-[oxo-(2-phenoxyethylamino)methyl]phenyl]-2-oxolanecarboxamide		C1CC(OC1)C(=O)NC2=CC=CC=C2C(=O)NCCOC3=CC=CC=C3	C20H22N2O4	354.400	InChI=1S/C20H22N2O4/c23-19(21-12-14-25-15-7-2-1-3-8-15)16-9-4-5-10-17(16)22-20(24)18-11-6-13-26-18/h1-5,7-10,18H,6,11-14H2,(H,21,23)(H,22,24)	NEAAQTDWNJDKEY-UHFFFAOYSA-N		chebi:48470		lincs	LSM-32982;	;formula	C20H22N2O4
chebi:52504				(5S)-5-methyl-L-arginine		188.22750	C7H16N4O2	(5S)-5-carbamimidamido-L-norleucine	C[C@@H](CC[C@H](N)C(O)=O)NC(N)=N	InChI=1S/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/t4-,5-/m0/s1	AATIXZODJZMQQA-WHFBIAKZSA-N	(2S,5S)-2-amino-5-carbamimidamidohexanoic acid		chebi:20604		beilstein	11366626;	;formula	C7H16N4O2
chebi:108273				7-(2,3-dimethoxyphenyl)-5-(trifluoromethyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid ethyl ester		C17H17F3N4O4	CCOC(=O)C1=C(N=C2N=CNN2C1C3=C(C(=CC=C3)OC)OC)C(F)(F)F	QEWPEMXZDHNPNK-UHFFFAOYSA-N	398.337	InChI=1S/C17H17F3N4O4/c1-4-28-15(25)11-12(9-6-5-7-10(26-2)13(9)27-3)24-16(21-8-22-24)23-14(11)17(18,19)20/h5-8,12H,4H2,1-3H3,(H,21,22,23)		chebi:51681		lincs	LSM-19650;	;formula	C17H17F3N4O4
chebi:92643				3-[(2R)-2-piperidinyl]pyridine		InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m1/s1	C1CCN[C@H](C1)C2=CN=CC=C2	162.232	MTXSIJUGVMTTMU-SNVBAGLBSA-N	C10H14N2		chebi:18000		lincs	LSM-2805;	;formula	C10H14N2
chebi:18080		chebi:19379	chebi:934	chebi:12150	chebi:11450		5-oxo-2,5-dihydro-2-furylacetic acid		OC(=O)CC1OC(=O)C=C1	2-Oxo-2,5-dihydrofuran-5-acetate	(5-oxo-2,5-dihydrofuran-2-yl)acetic acid	4-Carboxymethyl-4-hydroxyisocrotonolactone	InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)	HPEKPJGPWNSAAV-UHFFFAOYSA-N	Muconolactone	C6H6O4	5-Oxo-2,5-dihydrofuran-2-acetate	2,5-Dihydro-5-oxofuran-2-acetate	142.10944		chebi:23730		beilstein	114448	81229;	;cas	6666-46-2;	;kegg	C04105;	;formula	C6H6O4
chebi:81258				Allochenodeoxycholate		3alpha,7alpha-Dihydroxy-5alpha-cholanoic acid	392.57200	C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	Allochenodeoxycholic acid	C24H40O4	RUDATBOHQWOJDD-IKAPKQLESA-N	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1				kegg	C17664;	;formula	C24H40O4
chebi:101955				2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		JLJMCVQNTFDIRA-ODZKNYGOSA-N	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4CC4	360.448	C20H28N2O4	InChI=1S/C20H28N2O4/c1-22(2)13-5-6-17-15(7-13)16-8-14(25-18(11-23)20(16)26-17)9-19(24)21-10-12-3-4-12/h5-7,12,14,16,18,20,23H,3-4,8-11H2,1-2H3,(H,21,24)/t14-,16-,18-,20+/m1/s1				lincs	LSM-13316;	;formula	C20H28N2O4
chebi:33186				malononitrile		CUONGYYJJVDODC-UHFFFAOYSA-N	Malonsaeuredinitril	propanedinitrile	InChI=1S/C3H2N2/c4-2-1-3-5/h1H2	dicyanmethane	N#CCC#N	66.06140	malononitrile	dicyanomethane	C3H2N2		chebi:51308	chebi:80291		wikipedia	Malononitrile;	;beilstein	773697;	;formula	C3H2N2;	;gmelin	1303;	;cas	109-77-3;	;pmid	24683341;	;reaxys	773697
chebi:132839				(2R,5S)-linalyl oxide		C([C@@H]1O[C@@](CC1)(C=C)C)(O)(C)C	2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol	170.249	InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m1/s1	BRHDDEIRQPDPMG-PSASIEDQSA-N	C10H18O2	cis-linalyl oxide		chebi:26878		reaxys	1423560;	;formula	C10H18O2
chebi:111795				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-4-isoxazolesulfonamide		576.750	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	FITMUQCJUCLPTO-IOKPGSKQSA-N	InChI=1S/C29H44N4O6S/c1-19-15-33(20(2)18-34)28(35)14-24-13-25(31-40(36,37)29-21(3)30-39-22(29)4)11-12-26(24)38-27(19)17-32(5)16-23-9-7-6-8-10-23/h11-13,19-20,23,27,31,34H,6-10,14-18H2,1-5H3/t19-,20+,27-/m1/s1	C29H44N4O6S		chebi:35358		lincs	LSM-23208;	;formula	C29H44N4O6S
chebi:45278				1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-4-\{[4-(2-methoxyphenyl)piperidin-1-yl]methyl\}isoquinoline		DJEGOJNHRNRMHS-UHFFFAOYSA-N	[H]c1c([H])c([H])c(c(OC([H])([H])[H])c1[H])C1([H])C([H])([H])C([H])([H])N(C([H])([H])c2c([H])nc(c3c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c23)C([H])([H])c2c([H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H])C([H])([H])C1([H])[H]	1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-4-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}isoquinoline	C33H38N2O5	1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-4-{[4-(2-METHOXYPHENYL)PIPERIDIN-1-YL]METHYL}ISOQUINOLINE	542.66530	InChI=1S/C33H38N2O5/c1-36-29-9-7-6-8-25(29)23-12-14-35(15-13-23)21-24-20-34-28(16-22-10-11-30(37-2)31(17-22)38-3)27-19-33(40-5)32(39-4)18-26(24)27/h6-11,17-20,23H,12-16,21H2,1-5H3				pdbechem	RO0;	;formula	C33H38N2O5
chebi:37990				Cy3-bifunctional dye zwitterion		1-[6-(2,5-dioxopyrrolidin-1-yloxy)-6-oxohexyl]-2-(3-{1-[6-(2,5-dioxopyrrolidin-1-yloxy)-6-oxohexyl]-3,3-dimethyl-5-sulfo-1,3-dihydro-2H-indol-2-ylidene}prop-1-en-1-yl)-3,3-dimethyl-3H-indolium-5-sulfonate	cyanine dye 3	911.00766	[H]C(=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S(O)(=O)=O)C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O	Cy 3	OHOQEZWSNFNUSY-UHFFFAOYSA-N	InChI=1S/C43H50N4O14S2/c1-42(2)30-26-28(62(54,55)56)16-18-32(30)44(24-9-5-7-14-40(52)60-46-36(48)20-21-37(46)49)34(42)12-11-13-35-43(3,4)31-27-29(63(57,58)59)17-19-33(31)45(35)25-10-6-8-15-41(53)61-47-38(50)22-23-39(47)51/h11-13,16-19,26-27H,5-10,14-15,20-25H2,1-4H3,(H-,54,55,56,57,58,59)	Cy3 dye	C43H50N4O14S2		chebi:37987		cas	146397-20-8;	;beilstein	9983652;	;formula	C43H50N4O14S2
chebi:84775				N-acetyl-D-glucosamine 6-sulfate(1-)		InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/p-1/t4-,5-,6-,7-,8?/m1/s1	CC(=O)N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@@H]1O	WJFVEEAIYIOATH-RTRLPJTCSA-M	300.26400	C8H14NO9S	2-acetamido-2-deoxy-6-O-sulfonato-D-glucopyranose		chebi:58958		pmid	22846255;	;formula	C8H14NO9S
chebi:98289				N-[2-[(2S,5S,6R)-5-[(3,4-dichlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-4-fluorobenzamide		C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)C2=CC=C(C=C2)F)CO)NC(=O)NC3=CC(=C(C=C3)Cl)Cl	C22H24Cl2FN3O4	InChI=1S/C22H24Cl2FN3O4/c23-17-7-5-15(11-18(17)24)27-22(31)28-19-8-6-16(32-20(19)12-29)9-10-26-21(30)13-1-3-14(25)4-2-13/h1-5,7,11,16,19-20,29H,6,8-10,12H2,(H,26,30)(H2,27,28,31)/t16-,19-,20-/m0/s1	ONEMPWMAPHHZJV-VDGAXYAQSA-N	484.349				lincs	LSM-9668;	;formula	C22H24Cl2FN3O4
chebi:100138				(3R,6aR,8S,10aR)-8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,5-dimethyl-4-isoxazolyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		InChI=1S/C26H34N4O6/c1-16-25(17(2)36-28-16)27-26(33)30-13-20(31)14-34-15-23-22(30)8-7-21(35-23)11-24(32)29-10-9-18-5-3-4-6-19(18)12-29/h3-6,20-23,31H,7-15H2,1-2H3,(H,27,33)/t20-,21+,22-,23+/m1/s1	SVQJPVUULHSFBY-ACESQOTJSA-N	C26H34N4O6	CC1=C(C(=NO1)C)NC(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)N4CCC5=CC=CC=C5C4)O	498.572				lincs	LSM-11517;	;formula	C26H34N4O6
chebi:129211				N-[[(3R,9R,10R)-16-benzamido-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	LFSFSXVVLAKPPY-IXTDCBFRSA-N	C35H44N4O6	InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26-,32+/m1/s1	616.748		chebi:24995		lincs	LSM-40762;	;formula	C35H44N4O6
chebi:102457				2-[(2S,4aS,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		C29H32N4O5S	548.655	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)NCCC5=CC=NC=C5	InChI=1S/C29H32N4O5S/c1-33-24-6-5-21(16-27(34)31-13-10-19-8-11-30-12-9-19)38-26(24)18-37-25-7-4-20(15-23(25)29(33)36)32-28(35)17-22-3-2-14-39-22/h2-4,7-9,11-12,14-15,21,24,26H,5-6,10,13,16-18H2,1H3,(H,31,34)(H,32,35)/t21-,24-,26-/m0/s1	OJLJDVMGKDSXAU-CVJWPJSTSA-N				lincs	LSM-13808;	;formula	C29H32N4O5S
chebi:19793				20,26-dihydroxyecdysone		ergosta-5,24(28)-diene-3beta,20,26-triol	RRCGNPRHZQPOOT-FFBSXHGNSA-N	C27H44O8	InChI=1S/C27H44O8/c1-23(33,14-28)8-7-22(32)26(4,34)21-6-10-27(35)16-11-18(29)17-12-19(30)20(31)13-24(17,2)15(16)5-9-25(21,27)3/h11,15,17,19-22,28,30-35H,5-10,12-14H2,1-4H3/t15-,17-,19+,20-,21-,22+,23?,24+,25+,26+,27+/m0/s1	496.63350	[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)(O)CO				cas	19458-46-9;	;kegg	C16500;	;formula	C27H44O8
chebi:120487				2-cyano-3-[1-methyl-5-(4-methylphenyl)-2-pyrrolyl]-2-propenethioamide		InChI=1S/C16H15N3S/c1-11-3-5-12(6-4-11)15-8-7-14(19(15)2)9-13(10-17)16(18)20/h3-9H,1-2H3,(H2,18,20)	281.377	C16H15N3S	IRQWOJMMSKLDJQ-UHFFFAOYSA-N	CC1=CC=C(C=C1)C2=CC=C(N2C)C=C(C#N)C(=S)N				lincs	LSM-31930;	;formula	C16H15N3S
chebi:34747				Estrololactone		3-Hydroxy-D-homo-17a-oxaestra-1,3,5(10)-trien-17-one	InChI=1S/C18H22O3/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(20)21-18/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC(=O)O2	286.366	C18H22O3	FWJIMKYKNBCAJA-CBZIJGRNSA-N	Estrololactone				cas	604-82-0;	;kegg	C14496;	;formula	C18H22O3
chebi:101062				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C24H34F3N3O4/c1-15-12-30(10-9-24(25,26)27)16(2)14-34-20-8-7-18(28-22(31)17-5-6-17)11-19(20)23(32)29(3)13-21(15)33-4/h7-8,11,15-17,21H,5-6,9-10,12-14H2,1-4H3,(H,28,31)/t15-,16-,21+/m1/s1	485.541	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	LPOPNFSKLDAMKV-ZOCZFRKYSA-N	C24H34F3N3O4		chebi:24995		lincs	LSM-12435;	;formula	C24H34F3N3O4
chebi:94183				N-(5-chloro-2-hydroxyphenyl)-2-ethoxybenzamide		InChI=1S/C15H14ClNO3/c1-2-20-14-6-4-3-5-11(14)15(19)17-12-9-10(16)7-8-13(12)18/h3-9,18H,2H2,1H3,(H,17,19)	YEFGGTAFRZXAOF-UHFFFAOYSA-N	291.730	CCOC1=CC=CC=C1C(=O)NC2=C(C=CC(=C2)Cl)O	C15H14ClNO3		chebi:22702		lincs	LSM-4803;	;formula	C15H14ClNO3
chebi:94212				3-(diethylamino)-1-(4-fluorophenyl)-2-phenyl-1-propanone		C19H22FNO	299.383	CCN(CC)CC(C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)F	InChI=1S/C19H22FNO/c1-3-21(4-2)14-18(15-8-6-5-7-9-15)19(22)16-10-12-17(20)13-11-16/h5-13,18H,3-4,14H2,1-2H3	MFDWJDXTGBHHCQ-UHFFFAOYSA-N				lincs	LSM-4834;	;formula	C19H22FNO
chebi:69454				hernancorizin		InChI=1S/C18H16O7/c1-22-9-4-12(20)18-13(21)8-14(25-17(18)5-9)10-6-15(23-2)16(24-3)7-11(10)19/h4-8,19-20H,1-3H3	GAZAWYKMEQJTCX-UHFFFAOYSA-N	5-hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-4H-chromen-4-one	COc1cc(O)c2c(c1)oc(cc2=O)-c1cc(OC)c(OC)cc1O	C18H16O7	344.31540		chebi:27124		pmid	21875046;	;formula	C18H16O7;	;reaxys	21878431
chebi:103407				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		596.759	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	JZEVKSWSVNZKOH-ZASNTINBSA-N	C33H48N4O6	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24-,25+,30-/m1/s1		chebi:24995		lincs	LSM-14751;	;formula	C33H48N4O6
chebi:86575				acetosyringone acetate		1-(4-acetoxy-3,5-dimethoxy-phenyl)-ethanone	SUFHOFZQYXKUCA-UHFFFAOYSA-N	4-acetyl-2,6-dimethoxyphenyl acetate	C12H14O5	COc1cc(cc(OC)c1OC(C)=O)C(C)=O	238.23660	InChI=1S/C12H14O5/c1-7(13)9-5-10(15-3)12(17-8(2)14)11(6-9)16-4/h5-6H,1-4H3		chebi:47622	chebi:22187	chebi:51681		cas	28294-47-5;	;reaxys	2219252;	;formula	C12H14O5
chebi:131864				docosanoid anion		docosanoid anions		chebi:76567		
chebi:39124				calcium ion		Ca	calcium ion	calcium ions				formula	Ca
chebi:31830				Methoxyphenamine hydrochloride		C11H17NO.HCl	Methoxyphenamine hydrochloride				cas	5588-10-3;	;kegg	D01635;	;formula	C11H17NO.HCl
chebi:113111				1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(N-methylanilino)methyl]-N'-[1-(6-oxo-1-cyclohexa-2,4-dienylidene)ethyl]-4-triazolecarbohydrazide		C21H21N9O3	InChI=1S/C21H21N9O3/c1-13(15-10-6-7-11-17(15)31)23-25-21(32)18-16(12-29(2)14-8-4-3-5-9-14)30(28-24-18)20-19(22)26-33-27-20/h3-11,23H,12H2,1-2H3,(H2,22,26)(H,25,32)	CC(=C1C=CC=CC1=O)NNC(=O)C2=C(N(N=N2)C3=NON=C3N)CN(C)C4=CC=CC=C4	HKBFZLUNHZHUOX-UHFFFAOYSA-N	447.451				lincs	LSM-24521;	;formula	C21H21N9O3
chebi:34308				21-Deoxycortisone		17alpha-Hydroxypregn-4-ene-3,11,20-trione	C21H28O4	PUKLDDOGISCFCP-JSQCKWNTSA-N	21-Deoxycortisone	InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-16,18,25H,4-9,11H2,1-3H3/t15-,16-,18+,19-,20-,21-/m0/s1	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	344.445				cas	1882-82-2;	;kegg	C14478;	;formula	C21H28O4
chebi:109696				4-phenoxybutanoic acid [[amino(phenyl)methylidene]amino] ester		C17H18N2O3	C1=CC=C(C=C1)C(=NOC(=O)CCCOC2=CC=CC=C2)N	298.337	InChI=1S/C17H18N2O3/c18-17(14-8-3-1-4-9-14)19-22-16(20)12-7-13-21-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H2,18,19)	MKNLBAAYTVOHKM-UHFFFAOYSA-N		chebi:35618		lincs	LSM-21124;	;formula	C17H18N2O3
chebi:125708				7-[(4-chlorophenyl)methyl]-4-phenyl-9-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-5-one		C22H23ClN4O2	InChI=1S/C22H23ClN4O2/c23-18-8-6-16(7-9-18)12-19-14-29-15-20-13-24-26-27(20)11-10-21(22(28)25-19)17-4-2-1-3-5-17/h1-9,13,19,21H,10-12,14-15H2,(H,25,28)	C1CN2C(=CN=N2)COCC(NC(=O)C1C3=CC=CC=C3)CC4=CC=C(C=C4)Cl	JDPJEIKGQKOEKP-UHFFFAOYSA-N	410.897				lincs	LSM-37277;	;formula	C22H23ClN4O2
chebi:63530				histrelin acetate		5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-1-benzyl-D-histidyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide--acetic acid (1/2)	BKEMVGVBBDMHKL-VYFXDUNUSA-N	Suprellin LA	C70H94N18O16	Vantas	CC(O)=O.CC(O)=O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1	Suprellin	InChI=1S/C66H86N18O12.2C2H4O2/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47;2*1-2(3)4/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71);2*1H3,(H,3,4)/t47-,48-,49-,50-,51-,52-,53+,54-,55-;;/m0../s1	1443.60640				cas	220810-26-4;	;kegg	D02116;	;reaxys	15590018	10328535;	;formula	C70H94N18O16
chebi:16772		chebi:10079	chebi:27340	chebi:15329	chebi:42125		xylitol 5-phosphate		D-xylitol 5-(dihydrogen phosphate)	C5H13O8P	OC[C@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O	Xylitol 5-phosphate	D-Xylitol 5-phosphate	InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5+/m0/s1	VJDOAZKNBQCAGE-VPENINKCSA-N	232.12570				drugbank	DB01904;	;kegg	C02895;	;formula	C5H13O8P
chebi:16022		chebi:3273	chebi:13272	chebi:20872		CDP-ribitol		537.308	InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/t6-,7+,8+,10-,11+,12+,13+/m0/s1	cytidine 5'-{3-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] dihydrogen diphosphate}	Cdp ribitol	CDP 5-ester with D-ribitol	Cytidine 5'-(trihydrogen diphosphate), P'-5-ester with D-ribitol	C14H25N3O15P2	Cytidine diphosphate ribitol	CDP-L-ribitol	CDPribitol	DPJKHFICSGCNIR-HRENORGGSA-N	C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@H]([C@H]([C@H](CO)O)O)O)(=O)O)(=O)O				cas	3506-17-0;	;kegg	C00789;	;metacyc	CPD-1111;	;formula	C14H25N3O15P2
chebi:79144				oscr#22		13-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tridecanoic acid	C[C@@H]1O[C@@H](OCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O	C19H36O6	360.48550	InChI=1S/C19H36O6/c1-15-16(20)14-17(21)19(25-15)24-13-11-9-7-5-3-2-4-6-8-10-12-18(22)23/h15-17,19-21H,2-14H2,1H3,(H,22,23)/t15-,16+,17+,19+/m0/s1	BMAOWSPJJLOKGM-DODZYUBVSA-N	13-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]tridecanoic acid		chebi:25384		smid	oscr%2322%0D;	;cas	1355682-18-6;	;pmid	22239548;	;formula	C19H36O6;	;reaxys	22233426
chebi:126667				(6R,7R,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		338.444	InChI=1S/C21H26N2O2/c24-14-19-21(18-12-22-13-20(25)23(18)19)17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h8-11,15,18-19,21-22,24H,1-5,12-14H2/t18-,19-,21+/m0/s1	XPSHGEXNPFHUTP-IRFCIJBXSA-N	C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CNCC(=O)N4[C@H]3CO	C21H26N2O2				lincs	LSM-38230;	;formula	C21H26N2O2
chebi:70487				(-)-sanguinolignan C		C23H22O9	442.41540	InChI=1S/C23H22O9/c1-12(24)32-22(14-5-6-16(27-2)18(9-14)28-3)15-10-29-23(26)20(15)21(25)13-4-7-17-19(8-13)31-11-30-17/h4-9,15,20,22H,10-11H2,1-3H3/t15-,20-,22+/m0/s1	VPEDPWUASQDKTN-GJULWVSJSA-N	COc1ccc(cc1OC)[C@@H](OC(C)=O)[C@H]1COC(=O)[C@@H]1C(=O)c1ccc2OCOc2c1	(-)-(8S,7'S,8'R)-7'-acetoxy-3,4-methylenedioxy-3',4'-dimethoxy-7-oxolignano-9,9'-lactone	(S)-[(3R,4S)-4-(2H-1,3-benzodioxole-5-carbonyl)-5-oxooxolan-3-yl](3,4-dimethoxyphenyl)methyl acetate		chebi:37581		reaxys	21092030;	;formula	C23H22O9;	;pmid	20954722
chebi:76680				(2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA		1188.20400	NCGGYQPDQZXXHV-HFIYAFHYSA-N	(2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-2,12,15,18,21,24,27-heptaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C51H80N7O17P3S	InChI=1S/C51H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,30-31,38-40,44-46,50,61-62H,4,7,10,13,16,19,22-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,31-30+/t40-,44-,45-,46+,50-/m1/s1	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:61910	chebi:51006		formula	C51H80N7O17P3S
chebi:122603				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenoxybenzamide		C30H35N3O5	HUDWACAATGSXNV-YHGPEZAFSA-N	InChI=1S/C30H35N3O5/c1-20-17-31-21(2)19-37-27-15-12-23(16-26(27)30(35)33(3)18-28(20)36-4)32-29(34)22-10-13-25(14-11-22)38-24-8-6-5-7-9-24/h5-16,20-21,28,31H,17-19H2,1-4H3,(H,32,34)/t20-,21-,28+/m0/s1	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C	517.617		chebi:35618		lincs	LSM-34046;	;formula	C30H35N3O5
chebi:83454				trinexapac		DFFWZNDCNBOKDI-KTKRTIGZSA-N	InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9-	C11H12O5	224.21000	4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexanecarboxylic acid	OC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1		chebi:55380	chebi:33823	chebi:25384	chebi:23482		cas	104273-73-6;	;pesticides	trinexapac;	;pmid	13129284;	;formula	C11H12O5;	;reaxys	11657039
chebi:96425				4-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile		490.638	C29H38N4O3	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	InChI=1S/C29H38N4O3/c1-20-16-33(21(2)19-34)29(35)26-13-25(24-11-9-22(14-30)10-12-24)15-31-28(26)36-27(20)18-32(3)17-23-7-5-4-6-8-23/h9-13,15,20-21,23,27,34H,4-8,16-19H2,1-3H3/t20-,21-,27+/m1/s1	GKYOEOUZTXHXGV-GNMOFYLKSA-N				lincs	LSM-7804;	;formula	C29H38N4O3
chebi:34169				16alpha,17alpha-Epoxy-20-oxopregn-5-en-3beta-yl acetate		16alpha,17alpha-Epoxy-20-oxopregn-5-en-3beta-yl acetate	372.499	CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@@]45C(C)=O)[C@@H]3CC=C2C1	YRLVTBXOGJMZNC-QHKUYLHMSA-N	InChI=1S/C23H32O4/c1-13(24)23-20(27-23)12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,16-20H,6-12H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+/m0/s1	16alpha,17alpha-Epoxypregnenolone acetate	C23H32O4				cas	34209-81-9;	;kegg	C14635;	;formula	C23H32O4
chebi:27338				xylene		xylene	Xylole	methyl toluene	C8H10	dimethylbenzene	xilenos	xileno	Dimethylbenzol	xylenes	methyltoluene	Xylol				wikipedia	Xylene;	;cas	1330-20-7;	;kegg	C19551;	;formula	C8H10
chebi:119097				N-[3-(dimethylamino)propyl]-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C17H32N4O4/c1-12(2)19-17(24)20-14-7-6-13(25-15(14)11-22)10-16(23)18-8-5-9-21(3)4/h6-7,12-15,22H,5,8-11H2,1-4H3,(H,18,23)(H2,19,20,24)/t13-,14+,15+/m0/s1	C17H32N4O4	CC(C)NC(=O)N[C@@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NCCCN(C)C	LJGUQBBKFZFLJA-RRFJBIMHSA-N	356.461				lincs	LSM-30546;	;formula	C17H32N4O4
chebi:129223				[(1R)-1'-[(2,5-difluorophenyl)methyl]-7-methoxy-9-methyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		InChI=1S/C23H25F2N3O2/c1-27-20-8-16(30-2)4-5-17(20)21-22(27)19(10-29)26-11-23(21)12-28(13-23)9-14-7-15(24)3-6-18(14)25/h3-8,19,26,29H,9-13H2,1-2H3/t19-/m0/s1	KHTFWCUGMOEGDY-IBGZPJMESA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CN(C4)CC5=C(C=CC(=C5)F)F)CO	C23H25F2N3O2	413.461				lincs	LSM-40774;	;formula	C23H25F2N3O2
chebi:130495				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	InChI=1S/C34H43N5O6/c1-23-20-39(24(2)22-40)34(43)29-19-28(37-32(41)26-10-14-35-15-11-26)8-9-30(29)45-25(3)7-5-6-18-44-31(23)21-38(4)33(42)27-12-16-36-17-13-27/h8-17,19,23-25,31,40H,5-7,18,20-22H2,1-4H3,(H,37,41)/t23-,24+,25+,31+/m0/s1	C34H43N5O6	617.736	INBITKGVNBCCNN-DTTPJGKXSA-N		chebi:24995		lincs	LSM-42044;	;formula	C34H43N5O6
chebi:1241				2-Oxo-4-hydroxy-5-aminovalerate		147.129	ICMJZHFYQVZYQN-GSVOUGTGSA-N	NC[C@H](O)CC(=O)C(O)=O	C5H9NO4	InChI=1S/C5H9NO4/c6-2-3(7)1-4(8)5(9)10/h3,7H,1-2,6H2,(H,9,10)/t3-/m1/s1	2-Oxo-4-hydroxy-5-aminovalerate		chebi:24654		kegg	C05941;	;formula	C5H9NO4
chebi:103685				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		593.781	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	IKHNOPCXKIAMPI-OJXRJRMYSA-N	C29H47N5O6S	InChI=1S/C29H47N5O6S/c1-7-13-32(5)17-27-21(2)16-34(22(3)19-35)29(36)25-15-24(31-41(37,38)28-18-33(6)20-30-28)11-12-26(25)40-23(4)10-8-9-14-39-27/h11-12,15,18,20-23,27,31,35H,7-10,13-14,16-17,19H2,1-6H3/t21-,22-,23+,27+/m0/s1		chebi:24995		lincs	LSM-15029;	;formula	C29H47N5O6S
chebi:97123				1-[(2S,3R,6R)-6-[2-[[(2,5-difluoroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(4-methoxyphenyl)urea		COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)NC3=C(C=CC(=C3)F)F	C23H28F2N4O5	478.490	CXRYDROHJOKZNG-YFVAEKQCSA-N	InChI=1S/C23H28F2N4O5/c1-33-16-5-3-15(4-6-16)27-23(32)28-19-9-7-17(34-21(19)13-30)10-11-26-22(31)29-20-12-14(24)2-8-18(20)25/h2-6,8,12,17,19,21,30H,7,9-11,13H2,1H3,(H2,26,29,31)(H2,27,28,32)/t17-,19-,21-/m1/s1				lincs	LSM-8502;	;formula	C23H28F2N4O5
chebi:117773				1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C30H42N4O7/c1-19-16-34(20(2)17-35)29(36)24-13-22(32-30(37)33-23-9-11-26-27(14-23)40-18-39-26)8-10-25(24)41-21(3)7-5-6-12-38-28(19)15-31-4/h8-11,13-14,19-21,28,31,35H,5-7,12,15-18H2,1-4H3,(H2,32,33,37)/t19-,20+,21-,28-/m0/s1	570.678	C30H42N4O7	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CNC	DZFCVSNNMFSZPA-RHYVFGCBSA-N		chebi:24995		lincs	LSM-29222;	;formula	C30H42N4O7
chebi:83067				pyroglutamylglycine		186.166	C([C@H]1NC(CC1)=O)(=O)NCC(O)=O	HLPLTUJPJMFPMP-BYPYZUCNSA-N	Pyroglu-gly-OH	5-oxo-L-prolylglycine	InChI=1S/C7H10N2O4/c10-5-2-1-4(9-5)7(13)8-3-6(11)12/h4H,1-3H2,(H,8,13)(H,9,10)(H,11,12)/t4-/m0/s1	C7H10N2O4	Pglu-gly		chebi:46761		cas	29227-88-1;	;reaxys	84532;	;formula	C7H10N2O4;	;pmid	21737939	14991682
chebi:102903				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		LWPDCVYPXSZOFH-FDGCKHTNSA-N	480.964	InChI=1S/C22H25ClN2O6S/c1-32(28,29)25-15-6-7-19-17(8-15)18-9-16(30-20(12-26)22(18)31-19)10-21(27)24-11-13-2-4-14(23)5-3-13/h2-8,16,18,20,22,25-26H,9-12H2,1H3,(H,24,27)/t16-,18-,20+,22+/m0/s1	C22H25ClN2O6S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl		chebi:35358		lincs	LSM-14249;	;formula	C22H25ClN2O6S
chebi:53229				poly(thiophene-2,5-diyl) macromolecule		82.12400	polythiophene	poly(thiophene-2,5-diyl)	poly(thiene-2,5-diyl)	C4H2S	poly(thiophene)				beilstein	10421855;	;formula	C4H2S
chebi:114991				2-[[5-(dimethylsulfamoyl)-1H-indol-3-yl]methylidene]propanedioic acid diethyl ester		394.444	C18H22N2O6S	LXEGLNQYFVTKMV-UHFFFAOYSA-N	CCOC(=O)C(=CC1=CNC2=C1C=C(C=C2)S(=O)(=O)N(C)C)C(=O)OCC	InChI=1S/C18H22N2O6S/c1-5-25-17(21)15(18(22)26-6-2)9-12-11-19-16-8-7-13(10-14(12)16)27(23,24)20(3)4/h7-11,19H,5-6H2,1-4H3				lincs	LSM-26453;	;formula	C18H22N2O6S
chebi:93890				1-[2-(1-adamantyl)ethoxy]-3-(4-methyl-1-piperazinyl)-2-propanol		336.513	DNEUNQHNKDREAR-UHFFFAOYSA-N	CN1CCN(CC1)CC(COCCC23CC4CC(C2)CC(C4)C3)O	C20H36N2O2	InChI=1S/C20H36N2O2/c1-21-3-5-22(6-4-21)14-19(23)15-24-7-2-20-11-16-8-17(12-20)10-18(9-16)13-20/h16-19,23H,2-15H2,1H3				lincs	LSM-4465;	;formula	C20H36N2O2
chebi:125932				1-[(1S)-2-acetyl-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-(4-morpholinyl)ethanone		CC(=O)N1CC2(CN(C2)C(=O)CN3CCOCC3)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC	InChI=1S/C23H30N4O5/c1-15(29)27-14-23(12-26(13-23)20(30)10-25-5-7-32-8-6-25)21-17-4-3-16(31-2)9-18(17)24-22(21)19(27)11-28/h3-4,9,19,24,28H,5-8,10-14H2,1-2H3/t19-/m1/s1	HUFFCJXPTCNNEK-LJQANCHMSA-N	C23H30N4O5	442.509				lincs	LSM-37499;	;formula	C23H30N4O5
chebi:109613				N-[1-[1-[2-[4-(diethylamino)anilino]-2-oxoethyl]-2-benzimidazolyl]ethyl]-4-methylbenzamide		InChI=1S/C29H33N5O2/c1-5-33(6-2)24-17-15-23(16-18-24)31-27(35)19-34-26-10-8-7-9-25(26)32-28(34)21(4)30-29(36)22-13-11-20(3)12-14-22/h7-18,21H,5-6,19H2,1-4H3,(H,30,36)(H,31,35)	483.606	OOVMZULLYUWVCB-UHFFFAOYSA-N	C29H33N5O2	CCN(CC)C1=CC=C(C=C1)NC(=O)CN2C3=CC=CC=C3N=C2C(C)NC(=O)C4=CC=C(C=C4)C				lincs	LSM-21041;	;formula	C29H33N5O2
chebi:31726				isoamyl formate		C6H12O2	Formic acid, isopentyl ester	Isoamyl methanoate	116.15830	[H]C(=O)OCCC(C)C	InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3	3-methylbutyl formate	Isoamyl formate	Isopentyl methanoate	XKYICAQFSCFURC-UHFFFAOYSA-N	Isopentyl formate		chebi:52343		beilstein	1739893;	;kegg	C12293;	;hmdb	HMDB34163;	;formula	C6H12O2;	;cas	110-45-2;	;reaxys	1739893;	;pmid	24001840
chebi:130621				(4-fluorophenyl)-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(3-pyridinylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		514.592	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)CC5=CN=CC=C5)C(=O)C6=CC=C(C=C6)F)CO	C30H31FN4O3	NJZHGYVFXNFUAH-AREMUKBSSA-N	InChI=1S/C30H31FN4O3/c1-38-23-8-9-24-25(15-23)33-28-26(18-36)35(29(37)21-4-6-22(31)7-5-21)19-30(27(24)28)10-13-34(14-11-30)17-20-3-2-12-32-16-20/h2-9,12,15-16,26,33,36H,10-11,13-14,17-19H2,1H3/t26-/m1/s1				lincs	LSM-42170;	;formula	C30H31FN4O3
chebi:82127				Fosmethilan		367.85200	InChI=1S/C13H19ClNO3PS2/c1-4-7-13(16)15(10-21-19(20,17-2)18-3)12-9-6-5-8-11(12)14/h5-6,8-9H,4,7,10H2,1-3H3	C13H19ClNO3PS2	MVBGKYGTNGPFHT-UHFFFAOYSA-N	CCCC(=O)N(CSP(=S)(OC)OC)c1ccccc1Cl		chebi:13248		cas	83733-82-8;	;kegg	C18989;	;formula	C13H19ClNO3PS2
chebi:117646				N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		545.755	C31H51N3O5	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3	QUSLWNNTNFDPAB-MVPDCNEZSA-N	InChI=1S/C31H51N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h15-16,18,22-25,29,35H,7-14,17,19-21H2,1-6H3/t22-,23+,24-,29-/m0/s1		chebi:24995		lincs	LSM-29095;	;formula	C31H51N3O5
chebi:82212				Phenobenzuron		CN(C)C(=O)N(C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1	337.20100	InChI=1S/C16H14Cl2N2O2/c1-19(2)16(22)20(12-8-9-13(17)14(18)10-12)15(21)11-6-4-3-5-7-11/h3-10H,1-2H3	C16H14Cl2N2O2	QQXXYTVEGCOZRF-UHFFFAOYSA-N		chebi:22702		cas	3134-12-1;	;kegg	C19090;	;formula	C16H14Cl2N2O2
chebi:81825				tiadinil		3'-chloro-4,4'-dimethyl-1,2,3-thiadiazole-5-carboxanilide	InChI=1S/C11H10ClN3OS/c1-6-3-4-8(5-9(6)12)13-11(16)10-7(2)14-15-17-10/h3-5H,1-2H3,(H,13,16)	Cc1nnsc1C(=O)Nc1ccc(C)c(Cl)c1	VJQYLJSMBWXGDV-UHFFFAOYSA-N	TDL	267.73500	C11H10ClN3OS	N-(3-chloro-4-methylphenyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide		chebi:29347		pesticides	tiadinil;	;kegg	C18550;	;formula	C11H10ClN3OS;	;cas	223580-51-6;	;pmid	21726399	22669277	23653630	23825350;	;reaxys	11336112
chebi:15614		chebi:401	chebi:18567	chebi:213		(S)-3-methyl-2-oxovaleric acid		(S)-3-methyl-2-oxovaleric acid	InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1	(S)-2-oxo-3-methylpentanoic acid	(S)-OMV	(3S)-2-oxo-3-methyl-n-valeric acid	CC[C@H](C)C(=O)C(O)=O	(S)-3-Methyl-2-oxopentanoate	JVQYSWDUAOAHFM-BYPYZUCNSA-N	(3S)-3-Methyl-2-oxopentanoic acid	(3S)-3-methyl-2-oxopentanoic acid	(S)-3-Methyl-2-oxopentanoic acid	130.14180	C6H10O3		chebi:35932		beilstein	1722136;	;kegg	C00671;	;pmid	1638756;	;formula	C6H10O3;	;lipid_maps_instance	LMFA01020275
chebi:93988				(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol		GMRQFYUYWCNGIN-ZVUFCXRFSA-N	416.637	C27H44O3	InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/t18-,22-,23-,24+,25+,27-/m1/s1	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](C[C@@H](C3=C)O)O)C				lincs	LSM-4573;	;formula	C27H44O3
chebi:102278				(2S,3S,3aR,9bR)-N2-cyclobutyl-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-N1-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide		InChI=1S/C26H31FN4O4/c1-14(2)28-26(35)31-22-18(19(13-32)23(31)24(33)29-15-6-5-7-15)12-30-21(22)11-10-17(25(30)34)16-8-3-4-9-20(16)27/h3-4,8-11,14-15,18-19,22-23,32H,5-7,12-13H2,1-2H3,(H,28,35)(H,29,33)/t18-,19-,22+,23-/m0/s1	CC(C)NC(=O)N1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=CC=C4F)[C@@H]([C@H]1C(=O)NC5CCC5)CO	C26H31FN4O4	482.548	LYKIZZQLQMQPAT-LBVMUVSTSA-N				lincs	LSM-13631;	;formula	C26H31FN4O4
chebi:132296				pseudoephedrine(1+)		166.241	InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10+/m0/s1	KWGRBVOPPLSCSI-WCBMZHEXSA-O	C=1C=C(C=CC1)[C@@H]([C@@H]([NH2+]C)C)O	C10H16NO	pseudoephedrine cation	(1S,2S)-1-hydroxy-N-methyl-1-phenylpropan-2-aminium				formula	C10H16NO
chebi:48850				alkyloxynaphthalene		alkyloxynaphthalenes	alkoxynaphthalenes		chebi:35618		formula	
chebi:109503				N-[(2,5-dimethoxyphenyl)methylideneamino]-1-methyl-6-oxo-3-pyridinecarboxamide		315.324	InChI=1S/C16H17N3O4/c1-19-10-11(4-7-15(19)20)16(21)18-17-9-12-8-13(22-2)5-6-14(12)23-3/h4-10H,1-3H3,(H,18,21)	CN1C=C(C=CC1=O)C(=O)NN=CC2=C(C=CC(=C2)OC)OC	C16H17N3O4	ZGIMPNZNMBBIEI-UHFFFAOYSA-N		chebi:51681		lincs	LSM-20901;	;formula	C16H17N3O4
chebi:86764				lignin cw compound-2074		InChI=1S/C34H36O13/c1-20(35)44-25-14-11-23(12-15-25)13-16-31(38)43-19-30(47-33-26(39-4)9-8-10-27(33)40-5)32(45-21(2)36)24-17-28(41-6)34(46-22(3)37)29(18-24)42-7/h8-18,30,32H,19H2,1-7H3/b16-13+/t30-,32+/m1/s1	C34H36O13	ZDAMKXQCEYVLBQ-URGABMBKSA-N	652.2155912119999	CC(=O)OC1=CC=C(C=C1)/C=C/C(=O)OC[C@H]([C@H](C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC3=C(C=CC=C3OC)OC				formula	C34H36O13
chebi:101637				2-[(1R,3R,4aS,9aR)-6-[[(4-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		InChI=1S/C23H26FN3O5/c1-27(2)21(29)11-16-10-18-17-9-15(7-8-19(17)32-22(18)20(12-28)31-16)26-23(30)25-14-5-3-13(24)4-6-14/h3-9,16,18,20,22,28H,10-12H2,1-2H3,(H2,25,26,30)/t16-,18+,20-,22-/m1/s1	443.469	CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)F	C23H26FN3O5	HTNOASUNFPMBNX-HOQQESESSA-N				lincs	LSM-13000;	;formula	C23H26FN3O5
chebi:105539				N-[2-[(3-cyano-6-ethoxy-2-quinolinyl)amino]ethyl]propanamide		InChI=1S/C17H20N4O2/c1-3-16(22)19-7-8-20-17-13(11-18)9-12-10-14(23-4-2)5-6-15(12)21-17/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,22)(H,20,21)	C17H20N4O2	CCC(=O)NCCNC1=NC2=C(C=C(C=C2)OCC)C=C1C#N	312.367	SBIFELRMHSAINV-UHFFFAOYSA-N				lincs	LSM-16902;	;formula	C17H20N4O2
chebi:32416				trans-parinarate		275.40578	beta-parinarate	IJTNSXPMYKJZPR-BYFNFPHLSA-M	all-trans-parinarate	InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/p-1/b4-3+,6-5+,8-7+,10-9+	octadeca-9t,11t,13t,15t-tetraenoate	C18H27O2	CC\\C=C\\C=C\\C=C\\C=C\\CCCCCCCC([O-])=O	(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate		chebi:76567	chebi:59203	chebi:57560		formula	C18H27O2
chebi:48475				methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alaninate		534.26100	methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate	methyl 2-[(2,6-dichlorobenzyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate	C26H20Cl4N2O2	InChI=1S/C26H20Cl4N2O2/c1-34-26(33)24(31-14-17-18(27)4-2-5-19(17)28)13-15-8-10-22-16(12-15)9-11-23(32-22)25-20(29)6-3-7-21(25)30/h2-12,24,31H,13-14H2,1H3	PWAIQNUMCYWKDB-UHFFFAOYSA-N	COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NCc1c(Cl)cccc1Cl		chebi:46874	chebi:23697		patent	EP1870402;	;formula	C26H20Cl4N2O2
chebi:65674				cratoxyarborenone D		2,3-dihydro-1,5,6,7-tetrahydroxy-3-(1-methyethenyl)-8-prenylfuro[2,3-b]xanthone	410.41660	C23H22O7	InChI=1S/C23H22O7/c1-9(2)5-6-11-16-20(26)17-15(30-23(16)22(28)21(27)19(11)25)8-14-12(18(17)24)7-13(29-14)10(3)4/h5,8,13,24-25,27-28H,3,6-7H2,1-2,4H3	4,7,8,9-tetrahydroxy-6-(3-methylbut-2-en-1-yl)-2-(prop-1-en-2-yl)-2,3-dihydro-5H-furo[3,2-b]xanthen-5-one	CC(C)=CCc1c(O)c(O)c(O)c2oc3cc4OC(Cc4c(O)c3c(=O)c12)C(C)=C	PIPKOMCOCGAXLZ-UHFFFAOYSA-N		chebi:3992	chebi:37407		reaxys	9098517;	;formula	C23H22O7;	;pmid	11908969
chebi:6002				Isodiospyrin		374.344	Cc1cc2C(=O)C=CC(=O)c2c(O)c1-c1c(C)cc(O)c2C(=O)C=CC(=O)c12	C22H14O6	OEEOHKZVBKYMBA-UHFFFAOYSA-N	Isodiospyrin	InChI=1S/C22H14O6/c1-9-7-11-12(23)3-4-13(24)19(11)22(28)18(9)17-10(2)8-16(27)20-14(25)5-6-15(26)21(17)20/h3-8,27-28H,1-2H3				cas	20175-84-2;	;kegg	C10358;	;knapsack	C00002831;	;formula	C22H14O6
chebi:97288				N-[(1S,3S,4aR,9aS)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide		C28H32N2O8	524.563	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	InChI=1S/C28H32N2O8/c31-14-25-27-21(20-10-18(2-4-22(20)38-27)30-28(33)17-5-7-34-8-6-17)11-19(37-25)12-26(32)29-13-16-1-3-23-24(9-16)36-15-35-23/h1-4,9-10,17,19,21,25,27,31H,5-8,11-15H2,(H,29,32)(H,30,33)/t19-,21+,25-,27-/m0/s1	MOISLORHFJLABX-OSHLHTJISA-N				lincs	LSM-8667;	;formula	C28H32N2O8
chebi:91197				(R)-KI16425		474.959	N(C(=O)O[C@H](C)C1=CC=CC=C1Cl)C2=C(C=3C=CC(CSCCC(=O)O)=CC3)ON=C2C	InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)/t15-/m1/s1	LLIFMNUXGDHTRO-OAHLLOKOSA-N	3-[({4-[4-({[(1R)-1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid	C23H23ClN2O5S		chebi:91194		reaxys	22835198;	;formula	C23H23ClN2O5S
chebi:36795				(S)-duloxetine		CNCC[C@H](Oc1cccc2ccccc12)c1cccs1	(S)-duloxetine	(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine	C18H19NOS	297.41560	LY 248686	ZEUITGRIYCTCEM-KRWDZBQOSA-N	InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1	(3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine		chebi:36796		wikipedia	Duloxetine;	;beilstein	4297128;	;lincs	LSM-3591;	;formula	C18H19NOS;	;cas	116539-59-4;	;drugbank	DB00476
chebi:65157				Man-1-2-Ins-1-P-Cer(d20:0/26:0)(1-)		1111.48870	(2S,3S)-2-(hexacosanoylamino)-3-hydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl phosphate	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC	C58H113NO16P	InChI=1S/C58H114NO16P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-48(62)59-45(46(61)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)44-72-76(70,71)75-57-54(68)52(66)51(65)53(67)56(57)74-58-55(69)50(64)49(63)47(43-60)73-58/h45-47,49-58,60-61,63-69H,3-44H2,1-2H3,(H,59,62)(H,70,71)/p-1/t45-,46+,47+,49+,50-,51+,52+,53-,54+,55-,56+,57+,58?/m0/s1	XGYQPQQQKFLIET-KSXPKWGSSA-M		chebi:64997		formula	C58H113NO16P
chebi:3962				curcumin		Turmeric yellow	InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+	E 100	VFLDPWHFBUODDF-FCXRPNKRSA-N	C.I. 75300	C.I. Natural Yellow 3	C21H20O6	Kacha haldi	Natural yellow 3	curcumin	(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione	Diferuloylmethane	368.37990	COc1cc(ccc1O)\\C=C\\C(=O)CC(=O)\\C=C\\c1ccc(O)c(OC)c1	Curcumin		chebi:67265	chebi:35618	chebi:51689		wikipedia	Curcumin;	;kegg	C10443;	;hmdb	HMDB02269;	;knapsack	C00002731;	;formula	C21H20O6;	;cas	458-37-7;	;patent	KR20130050834	DE859145;	;pmid	19038979	14634121	19234767	22051121	12083767	10923784	22118895	12826232	9698073	15809436	17182546	15659840	22044005	22211691	21642934	23574161	15129424	16292655	21466422	19204190	22753715	15842781	15879598	20057137	22122768	23386263	16276182	18815282	15753945	14561543	16972983	22318308;	;metacyc	CPD-6602;	;reaxys	2306965
chebi:93265				6,6-dimethyl-4-oxo-3-(phenylmethylthio)-5,7-dihydro-2-benzothiophene-1-carboxylic acid ethyl ester		C20H22O3S2	374.520	XFYSUPHMJSFOLU-UHFFFAOYSA-N	CCOC(=O)C1=C2CC(CC(=O)C2=C(S1)SCC3=CC=CC=C3)(C)C	InChI=1S/C20H22O3S2/c1-4-23-18(22)17-14-10-20(2,3)11-15(21)16(14)19(25-17)24-12-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3		chebi:48436		lincs	LSM-3611;	;formula	C20H22O3S2
chebi:112650				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide		WXHQIOUFBAEATF-MPGHIAIKSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3CC3)[C@@H](C)CO	C20H33N5O4	407.508	InChI=1S/C20H33N5O4/c1-14-10-24(15(2)12-26)19(27)5-4-8-25-17(9-21-22-25)13-29-18(14)11-23(3)20(28)16-6-7-16/h9,14-16,18,26H,4-8,10-13H2,1-3H3/t14-,15-,18-/m0/s1		chebi:24995		lincs	LSM-24060;	;formula	C20H33N5O4
chebi:4892				Ethyl 2-methylbut-2-enoate		InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+	128.169	C7H12O2	OAPHLAAOJMTMLY-GQCTYLIASA-N	2-Butenoic acid, 2-methyl-, ethyl ester, (2E)-	Ethyl 2-methylbut-2-enoate	CCOC(=O)C(\\C)=C\\C	Ethyl tiglate		chebi:35748		cas	5837-78-5;	;kegg	C08487;	;knapsack	C00001310;	;formula	C7H12O2
chebi:599928		chebi:7006	chebi:214506	chebi:44113		moxalactam		CO[C@]1(NC(=O)C(C(O)=O)c2ccc(O)cc2)[C@H]2OCC(CSc3nnnn3C)=C(N2C1=O)C(O)=O	Oxa-cephem	latamoxefum	Latamoxef	InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1	festamoxin	C20H20N6O9S	JWCSIUVGFCSJCK-CAVRMKNVSA-N	Moxalactam	520.47300	latamoxef	(6R,7R)-7-{[carboxy(4-hydroxyphenyl)acetyl]amino}-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	Lamoxactam	LMOX		chebi:23066	chebi:55506		beilstein	4222777;	;pdbechem	MXL;	;kegg	D08109	C07231;	;hmdb	HMDB15574;	;formula	520.47300	C20H20N6O9S;	;drugbank	DB04570;	;cas	64952-97-2;	;patent	US413486	DE2713370;	;pmid	6217353	3778044	3477883	9131470	24956910	6129432	3296254;	;reaxys	4222777
chebi:130519				1-[[(2S,3S,4R)-1-acetyl-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-3-propylurea		ICLDRKSGEYCSHN-FSSWDIPSSA-N	C23H33N3O3	InChI=1S/C23H33N3O3/c1-3-13-24-23(29)25-14-20-22(21(15-27)26(20)16(2)28)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h7,9-12,20-22,27H,3-6,8,13-15H2,1-2H3,(H2,24,25,29)/t20-,21+,22+/m1/s1	CCCNC(=O)NC[C@@H]1[C@@H]([C@@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3	399.527				lincs	LSM-42068;	;formula	C23H33N3O3
chebi:63462				glutinol		3beta-hydroxy-D:B-friedoolean-5-ene	[H][C@@]12CC[C@H](O)C(C)(C)C1=CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C	HFSACQSILLSUII-ISSAZSKYSA-N	(3S,6aS,6bR,8aR,12aR,12bS,14aR,14bS)-4,4,6b,8a,11,11,12b,14a-octamethyl-1,2,3,4,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol	InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1	glutin-5-en-3beta-ol	glutinol	3beta-hydroxyglutin-5-ene	C30H50O	426.71740		chebi:35681		pmid	20610397;	;metacyc	CPD-13048;	;formula	C30H50O;	;reaxys	2339451
chebi:38621				cyanophos		InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3	Phosphorothioic acid, O-(4-cyanophenyl) O,O-dimethyl ester	SCKHCCSZFPSHGR-UHFFFAOYSA-N	C9H10NO3PS	O-(4-cyanophenyl) O,O-dimethyl thiophosphate	243.22040	Ciafos	O-(4-cyanophenyl) O,O-dimethyl phosphorothioate	4-(Dimethoxyphosphinothioyloxy)benzonitrile	O-p-Cyanophenyl O,O-dimethyl phosphorothioate	O,O-Dimethyl-O-p-cyanophenyl phosphorothioate	COP(=S)(OC)Oc1ccc(cc1)C#N	O,O-Dimethyl O-(4-cyanophenyl) thionophosphate				cas	2636-26-2;	;beilstein	2695901;	;kegg	C18397;	;formula	C9H10NO3PS
chebi:31503		chebi:471487		dioncopeltine A		Triphyopeltine	ZQSUAGVTKAZDJV-CHWSQXEVSA-N	(1R,3R)-7-[5-hydroxy-2-(hydroxymethyl)-4-methoxynaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol	C23H25NO4	COc1cc(CO)c(-c2ccc3C[C@@H](C)N[C@H](C)c3c2O)c2cccc(O)c12	dioncopeltine A	379.44890	InChI=1S/C23H25NO4/c1-12-9-14-7-8-17(23(27)20(14)13(2)24-12)21-15(11-25)10-19(28-3)22-16(21)5-4-6-18(22)26/h4-8,10,12-13,24-27H,9,11H2,1-3H3/t12-,13-/m1/s1	Dioncopeltine A				beilstein	6824459;	;kegg	C12339;	;formula	379.44890	C23H25NO4;	;cas	60158-81-8;	;pmid	17088484	9371362;	;reaxys	6824459
chebi:114426				4-[(3-methoxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione		316.404	JLIGEMBNADNKAK-UHFFFAOYSA-N	C14H12N4OS2	COC1=CC=CC(=C1)C=NN2C(=NNC2=S)C3=CC=CS3	InChI=1S/C14H12N4OS2/c1-19-11-5-2-4-10(8-11)9-15-18-13(16-17-14(18)20)12-6-3-7-21-12/h2-9H,1H3,(H,17,20)		chebi:51683		lincs	LSM-25887;	;formula	C14H12N4OS2
chebi:104050				3-(6-amino-1H-benzimidazol-2-yl)-1-propanol		C10H13N3O	191.230	C1=CC2=C(C=C1N)NC(=N2)CCCO	BVNWGDZNXNWEIB-UHFFFAOYSA-N	InChI=1S/C10H13N3O/c11-7-3-4-8-9(6-7)13-10(12-8)2-1-5-14/h3-4,6,14H,1-2,5,11H2,(H,12,13)				lincs	LSM-15408;	;formula	C10H13N3O
chebi:34277				2-Furylmercury chloride		InChI=1S/C4H3O.ClH.Hg/c1-2-4-5-3-1;;/h1-3H;1H;/q;;+1/p-1	2-Furylmercury chloride	Cl[Hg]c1ccco1	PJIDVHUAUADUJP-UHFFFAOYSA-M	303.118	C4H3ClHgO				cas	5857-37-4;	;kegg	C14282;	;formula	C4H3ClHgO
chebi:51434				cucurbit[7]uril		1162.96320	InChI=1S/C42H42N28O14/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73/h15-28H,1-14H2/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28+	[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%20[H])[C@]6([H])[C@@]7%19[H])[C@]8([H])[C@@]9%18[H])[C@]%10([H])[C@@]%11%17[H])[C@]%12([H])[C@@]%13%16[H])[C@]%14([H])[C@@]%153[H]	C42H42N28O14	ZDOBFUIMGBWEAB-XGFHMVPTSA-N	CB[7]				beilstein	9038507;	;gmelin	2047207;	;formula	C42H42N28O14
chebi:33140				pyrazolium		69.08528	c1c[nH][nH+]c1	WTKZEGDFNFYCGP-UHFFFAOYSA-O	C3H5N2	H2pz(+)	1H-pyrazol-2-ium	InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/p+1				beilstein	1560992	6917432;	;gmelin	323116;	;formula	C3H5N2
chebi:47013		chebi:46999	chebi:4233		D-ribofuranose		D-ribofuranose	InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1	D-ribose	ribose	HMFHBZSHGGEWLO-SOOFDHNKSA-N	OC[C@H]1OC(O)[C@H](O)[C@@H]1O	150.12990	(3R,4S,5R)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol	D-Ribose	C5H10O5		chebi:16988	chebi:46998		beilstein	1904878;	;kegg	C00121;	;gmelin	364108;	;formula	C5H10O5	150.12990;	;cas	50-69-1;	;patent	US2152662;	;reaxys	1904878;	;pmid	9506998
chebi:98123				N-[(2S,4aR,12aR)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-4-carboxamide		MBWHXZFHLNKYMT-WEYGHZABSA-N	513.611	InChI=1S/C25H31N5O5S/c1-28-7-9-30(10-8-28)23(31)12-17-4-5-20-22(35-17)13-34-21-6-3-16(11-18(21)25(33)29(20)2)27-24(32)19-14-36-15-26-19/h3,6,11,14-15,17,20,22H,4-5,7-10,12-13H2,1-2H3,(H,27,32)/t17-,20+,22-/m0/s1	C25H31N5O5S	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=CSC=N5)C(=O)N3C				lincs	LSM-9502;	;formula	C25H31N5O5S
chebi:30785				methylmercury(.)		methylmercury	C[Hg]	monomethylmercury	methylmercury(.)	CH3Hg(.)	215.62452	JJWSNOOGIUMOEE-UHFFFAOYSA-N	CH3Hg	InChI=1S/CH3.Hg/h1H3;		chebi:25322		cas	16056-34-1;	;beilstein	3924923;	;gmelin	259635;	;formula	CH3Hg
chebi:58252				S-methyl-L-methionine zwitterion		C[S+](C)CC[C@H]([NH3+])C([O-])=O	YDBYJHTYSHBBAU-YFKPBYRVSA-O	S-methyl-L-methionine	C6H14NO2S	(2S)-2-azaniumyl-4-(dimethylsulfaniumyl)butanoate	InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1	164.24600				formula	C6H14NO2S
chebi:65670				crassumolide A		[H][C@]12C\\C(C)=C\\[C@@H](O)C\\C(C)=C\\CC\\C(C)=C\\C[C@]1([H])C(=C)C(=O)O2	C20H28O3	(3aR,5E,9E,12S,13E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2(3H)-one	BIDNFRVXQJTBCI-XXYAPWOQSA-N	316.43450	InChI=1S/C20H28O3/c1-13-6-5-7-14(2)10-17(21)11-15(3)12-19-18(9-8-13)16(4)20(22)23-19/h7-8,11,17-19,21H,4-6,9-10,12H2,1-3H3/b13-8+,14-7+,15-11+/t17-,18+,19-/m0/s1		chebi:37581	chebi:35681		pmid	18973388;	;formula	C20H28O3;	;reaxys	19388419
chebi:113927				N-[[(2S,3S)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)F)O[C@@H]1CN(C)C(=O)C)[C@H](C)CO	C25H28FN3O4	InChI=1S/C25H28FN3O4/c1-16-13-29(17(2)15-30)25(32)22-11-20(6-5-19-7-9-21(26)10-8-19)12-27-24(22)33-23(16)14-28(4)18(3)31/h7-12,16-17,23,30H,13-15H2,1-4H3/t16-,17+,23+/m0/s1	453.507	XVANEVHAXZLZTM-YGKZAACZSA-N				lincs	LSM-25359;	;formula	C25H28FN3O4
chebi:70477				(+)-4-epi-cryptomeridiol		InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12-,14-,15-/m0/s1	240.38160	LKKDASYGWYYFIK-JURCDPSOSA-N	C15H28O2	[H][C@]12C[C@H](CC[C@]1(C)CCC[C@]2(C)O)C(C)(C)O	eudesmane-4beta,11-diol				pmid	20964319;	;formula	C15H28O2
chebi:131061				(1R,5S)-6-(4-methoxyphenyl)sulfonyl-7-(4-pyridin-4-ylphenyl)-3,6-diazabicyclo[3.1.1]heptane		FLNKSEOXHUSNTR-AIZNXBIQSA-N	421.514	COC1=CC=C(C=C1)S(=O)(=O)N2[C@@H]3CNC[C@H]2C3C4=CC=C(C=C4)C5=CC=NC=C5	InChI=1S/C23H23N3O3S/c1-29-19-6-8-20(9-7-19)30(27,28)26-21-14-25-15-22(26)23(21)18-4-2-16(3-5-18)17-10-12-24-13-11-17/h2-13,21-23,25H,14-15H2,1H3/t21-,22+,23?	C23H23N3O3S				lincs	LSM-42609;	;formula	C23H23N3O3S
chebi:123439				N-[2-(1-cyclohexenyl)ethyl]-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide		InChI=1S/C18H22N2O2S/c21-17(19-12-10-14-6-2-1-3-7-14)11-13-20-15-8-4-5-9-16(15)23-18(20)22/h4-6,8-9H,1-3,7,10-13H2,(H,19,21)	C1CCC(=CC1)CCNC(=O)CCN2C3=CC=CC=C3SC2=O	C18H22N2O2S	330.446	FRXNHCCKWVWUPQ-UHFFFAOYSA-N				lincs	LSM-34881;	;formula	C18H22N2O2S
chebi:106391				4-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO	566.708	C27H35FN2O6S2	InChI=1S/C27H35FN2O6S2/c1-19(2)7-6-8-22-9-14-27-25(15-22)36-26(20(3)16-30(21(4)18-31)38(27,34)35)17-29(5)37(32,33)24-12-10-23(28)11-13-24/h9-15,19-21,26,31H,7,16-18H2,1-5H3/t20-,21+,26-/m1/s1	ULJKHWQRDIVXQP-YZIHRLCOSA-N		chebi:35358		lincs	LSM-17750;	;formula	C27H35FN2O6S2
chebi:62612				(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylate		InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/p-1/t3-,4+/m1/s1	O[C@@H]1C[C@H](N=C1)C([O-])=O	(2S,4R)-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate	WFOFKRKDDKGRIK-DMTCNVIQSA-M	128.10600	(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylate	C5H6NO3	L-Delta(1)-pyrroline 3-hydroxy-5-carboxylate	L-1-pyrroline-3-hydroxy-5-carboxylate(1-)		chebi:26457		metacyc	PYRROLINE-HYDROXY-CARBOXYLATE;	;formula	C5H6NO3
chebi:95116				(2R,4S,5S)-2-[[(2R,6S,8aS)-7-amino-6-[(2R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol		CNC1[C@H](O[C@H]2CC([C@H](OC2C1O)OC3[C@@H](C([C@@H](CC3N)N)O)O)N)O[C@@H]4C([C@H]([C@@H](C(O4)CO)N)O)O	C21H41N5O11	XZNUGFQTQHRASN-HLCQDLENSA-N	InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6?,7?,8+,9?,10-,11?,12?,13+,14?,15-,16?,17?,18?,19+,20-,21-/m1/s1	539.578				lincs	LSM-6381;	;formula	C21H41N5O11
chebi:89897				2-Hydroxy-2-ethylsuccinic acid		162.141	O=C(O)C(O)(CC(=O)O)CC	YVYGHRNLPUMVBU-UHFFFAOYSA-N	InChI=1S/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)	C6H10O5	2-ethyl-2-hydroxybutanedioic acid		chebi:35692		hmdb	HMDB59758;	;pmid	2338430;	;formula	C6H10O5
chebi:68319				8-O-demethyloxomaritidine Trifluoroacetic acid		BNFVRWLADFLNAL-MOGJOVFKSA-N	(1R,10S)-5-Hydroxy-4-methoxy-9-azatetracyclo[7.5.2.0(1,10).0(2,7)]hexadeca-2,4,6,13-tetraen-12-one Trifluoroacetic acid	OC(=O)C(F)(F)F.[H][C@]12CC(=O)C=C[C@@]11CCN2Cc2cc(O)c(OC)cc12	C18H18F3NO5	InChI=1S/C16H17NO3.C2HF3O2/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17;3-2(4,5)1(6)7/h2-3,6,8,15,19H,4-5,7,9H2,1H3;(H,6,7)/t15-,16-;/m0./s1	385.33440				pmid	21314165;	;formula	C18H18F3NO5
chebi:34632				chlorpyrifos-methyl		Chlorpyrifos-methyl	Phosphorothioic acid, O,O-dimethyl O-(3,5,6-trichloro-2-pyridinyl) ester	O,O-dimethyl O-(3,5,6-trichloropyridin-2-yl) phosphorothioate	O,O-dimethyl O-(3,5,6-trichloropyridin-2-yl) thiophosphate	Phosphorothioic acid, O,O-dimethyl O-(3,5,6-trichloro-2-pyridyl) ester	InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3	Methyl chlorpyriphos	o,o-Dimethyl-o-(3,5,6-trichloro-2-pyridyl)phosphorothioate	Methyl chlorpyrifos	Chloropyriphos-methyl	COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl	Chlorpyrifos O,O-dimethyl analog	322.53328	C7H7Cl3NO3PS	HRBKVYFZANMGRE-UHFFFAOYSA-N	Trichlormethylfos	O,O-Dimethyl O-(3,5,6-trichloro-2-pyridyl) phosphorothioate				pesticides	chlorpyrifos-methyl;	;kegg	C14520;	;formula	C7H7Cl3NO3PS;	;cas	5598-13-0;	;beilstein	1541078;	;reaxys	1541078
chebi:6140				Knightinol		Knightinol	CN1C2CCC1[C@H](C(O)c1ccccc1)[C@@H](C2)OC(C)=O	289.370	C17H23NO3	InChI=1S/C17H23NO3/c1-11(19)21-15-10-13-8-9-14(18(13)2)16(15)17(20)12-6-4-3-5-7-12/h3-7,13-17,20H,8-10H2,1-2H3/t13?,14?,15-,16+,17?/m1/s1	RNAIYSUVIULACI-ZPSGRKDYSA-N				cas	77053-06-6;	;kegg	C10859;	;knapsack	C00002294;	;formula	C17H23NO3
chebi:62354				beta-D-Galf-(1->6)-D-Galf		C12H22O11	[H][C@]1(O[C@@H](OC[C@@H](O)[C@]2([H])OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO	InChI=1S/C12H22O11/c13-1-3(14)9-6(17)8(19)12(23-9)21-2-4(15)10-5(16)7(18)11(20)22-10/h3-20H,1-2H2/t3-,4-,5-,6-,7-,8-,9+,10+,11?,12-/m1/s1	BFMJDJNGFYKYIF-VRLLEHBVSA-N	6-O-beta-D-galactofuranosyl-D-galactofuranose	342.29650	beta-D-galactofuranosyl-(1->6)-D-galactofuranose				pmid	2426444;	;formula	C12H22O11
chebi:118962				N-[(2S,3S,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-pyridinecarboxamide		InChI=1S/C20H24ClN3O5S/c21-15-2-1-3-17(12-15)30(27,28)23-11-8-16-4-5-18(19(13-25)29-16)24-20(26)14-6-9-22-10-7-14/h1-3,6-7,9-10,12,16,18-19,23,25H,4-5,8,11,13H2,(H,24,26)/t16-,18+,19-/m1/s1	453.941	C1C[C@@H]([C@H](O[C@H]1CCNS(=O)(=O)C2=CC(=CC=C2)Cl)CO)NC(=O)C3=CC=NC=C3	ZGRBCZVMEMXSST-NZSAHSFTSA-N	C20H24ClN3O5S				lincs	LSM-30411;	;formula	C20H24ClN3O5S
chebi:9509				thalicarpine		696.82850	[H][C@@]1(Cc2cc(OC)c(OC)cc2Oc2cc3C[C@]4([H])N(C)CCc5cc(OC)c(OC)c(-c3cc2OC)c45)N(C)CCc2cc(OC)c(OC)cc12	C41H48N2O8	Thalicarpine	(6aS)-9-(2-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-4,5-dimethoxyphenoxy)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline	Taliblastine	ZCTJIMXXSXQXRI-KYJUHHDHSA-N	(6aS)-9-(2-{[(1S)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-4,5-dimethoxyphenoxy)-1,2,10-trimethoxyaporphine	InChI=1S/C41H48N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h16-22,29-30H,10-15H2,1-9H3/t29-,30-/m0/s1	TBL				cas	5373-42-2;	;kegg	C09655;	;knapsack	C00001920;	;formula	C41H48N2O8
chebi:51619				5(6)-carboxy-2',7'-dichlorofluorescein		CDCF		chebi:25384		cas	111843-78-8
chebi:125288				7-[2-[(2-methylphenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid		GRZYSBZPIRQMCQ-UHFFFAOYSA-N	C15H20N2O3	CC1=CC=CC=C1C=NNC(=O)CCCCCC(=O)O	276.331	InChI=1S/C15H20N2O3/c1-12-7-5-6-8-13(12)11-16-17-14(18)9-3-2-4-10-15(19)20/h5-8,11H,2-4,9-10H2,1H3,(H,17,18)(H,19,20)		chebi:59554		lincs	LSM-36759;	;formula	C15H20N2O3
chebi:6722				megestrol		328.44522	megestrolum	megestrol	JBVNBBXAMBZTMQ-CEGNMAFCSA-N	Megestrol	C22H30O3	17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione	17-hydroxypregna-4,6-diene-3,20-dione	[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]3(O)C(C)=O)[C@]1([H])C=CC1=CC(=O)CC[C@]21C	InChI=1S/C21H28O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4-5,12,16-18,24H,6-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1		chebi:36885	chebi:47909		wikipedia	Megestrol;	;cas	3562-63-8;	;kegg	C07120	D08167;	;formula	C22H30O3;	;beilstein	3164843;	;drugbank	DB00351;	;reaxys	3164843;	;pmid	12161003
chebi:39873				imidodiphosphoric acid		H5NO6P2	176.99036	imidodiphosphoric acid	IMIDODIPHOSPHORIC ACID				pdbechem	2PN;	;formula	H5NO6P2
chebi:101716				(2R,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)C4=CC(=CC=C4)F)CO	C24H23FN2O2	390.451	InChI=1S/C24H23FN2O2/c25-20-8-4-7-19(13-20)24(29)27-21(14-26)23(22(27)15-28)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h4-5,7-13,21-23,28H,1-3,6,15H2/t21-,22-,23+/m0/s1	BSEGMNXKWUIHHS-RJGXRXQPSA-N				lincs	LSM-13078;	;formula	C24H23FN2O2
chebi:15400		chebi:86	chebi:18480	chebi:10775		(-)-carvone		l-carvone	(4R)-p-mentha-1(6),8-dien-2-one	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1	(-)-(4R)-carvone	(-)-Carvone	(-)-(R)-carvone	(5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one	l-1-methyl-4-isopropenyl-6-cyclohexen-2-one	(5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one	levo-carvone	150.21756	C10H14O	ULDHMXUKGWMISQ-SECBINFHSA-N	CC(=C)[C@@H]1CC=C(C)C(=O)C1	(-)-p-mentha-6,8-dien-2-one	l-p-mentha-1(6),8-dien-2-one	(R)-(-)-carvone	(4R)-Carvone	(R)-5-isopropenyl-2-methylcyclohex-2-en-1-one	(R)-carvone	(R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one		chebi:38265		um-bbd_compid	c0627;	;cas	6485-40-1;	;kegg	C01767;	;gmelin	83213;	;formula	C10H14O;	;lipid_maps_instance	LMPR0102090007;	;beilstein	3588497	2206714;	;pmid	11380545;	;knapsack	C00000807;	;reaxys	2206714
chebi:125003				(1S,5R)-3-[(3,5-dimethoxyphenyl)methyl]-7-(4-pyridin-4-ylphenyl)-3,6-diazabicyclo[3.1.1]heptane		COC1=CC(=CC(=C1)CN2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=NC=C5)OC	C25H27N3O2	InChI=1S/C25H27N3O2/c1-29-21-11-17(12-22(13-21)30-2)14-28-15-23-25(24(16-28)27-23)20-5-3-18(4-6-20)19-7-9-26-10-8-19/h3-13,23-25,27H,14-16H2,1-2H3/t23-,24+,25?	401.502	IBUGMZNJZNREHW-XMGLRAKGSA-N				lincs	LSM-36465;	;formula	C25H27N3O2
chebi:6615				MC-6063		ROCVQRONLLDHFQ-UHFFFAOYSA-N	C14H9ClFNO5	MC-6063	325.677	COC(=O)c1cc(Oc2ccc(F)cc2Cl)ccc1[N+]([O-])=O	InChI=1S/C14H9ClFNO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(16)6-11(13)15/h2-7H,1H3		chebi:25553		kegg	C11069;	;formula	C14H9ClFNO5
chebi:39231				emamectin B1a		CXEGAUYXQAKHKJ-NSBHKLITSA-N	(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-6'-[(1S)-1-methylpropyl]-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-alpha-L-arabino-hexopyranosyl]-alpha-L-arabino-hexopyranoside	[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(O2)O[C@]([H])([C@@H](C)CC)[C@@H](C)C=C1)[C@]34O	InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1	886.11874	C49H75NO13		chebi:50346		beilstein	8671728;	;formula	C49H75NO13
chebi:112926				2-[[anilino(oxo)methyl]amino]-N-(phenylmethyl)benzamide		NENBBJMKGNIMAB-UHFFFAOYSA-N	C21H19N3O2	345.395	C1=CC=C(C=C1)CNC(=O)C2=CC=CC=C2NC(=O)NC3=CC=CC=C3	InChI=1S/C21H19N3O2/c25-20(22-15-16-9-3-1-4-10-16)18-13-7-8-14-19(18)24-21(26)23-17-11-5-2-6-12-17/h1-14H,15H2,(H,22,25)(H2,23,24,26)		chebi:22702		lincs	LSM-24336;	;formula	C21H19N3O2
chebi:88393				DG(18:1(11Z)/20:0/0:0)		Diacylglycerol	InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16,39,42H,3-13,15,17-38H2,1-2H3/b16-14-/t39-/m0/s1	Diglyceride	DAG(18:1/20:0)	Diacylglycerol(18:1/20:0)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])O	1-Vaccenoyl-2-arachidonyl-sn-glycerol	651.057	Diacylglycerol(38:1)	DG(18:1w7/20:0)	DAG(38:1)	DAG(18:1w7/20:0)	DG(38:1)	DG(18:1n7/20:0)	(2S)-1-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl icosanoate	DG(18:1/20:0)	DAG(18:1n7/20:0)	C41H78O5	LQRQYCOYEWTFKW-QZEPCWIRSA-N	Diacylglycerol(18:1w7/20:0)	Diacylglycerol(18:1n7/20:0)		chebi:18035		hmdb	HMDB07194;	;pmid	20671299;	;formula	C41H78O5
chebi:92430				6-(3,5-difluoroanilino)-9-ethyl-2-purinecarbonitrile		InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)	300.267	SZYYBVWPURUFRR-UHFFFAOYSA-N	CCN1C=NC2=C1N=C(N=C2NC3=CC(=CC(=C3)F)F)C#N	C14H10F2N6				lincs	LSM-2534;	;formula	C14H10F2N6
chebi:114384				2-butyl-3-[(3-chlorophenyl)methyl]-5-methyl-6-imidazo[4,5-b]pyridinamine		328.840	IGSBEMDBQWKBHQ-UHFFFAOYSA-N	C18H21ClN4	CCCCC1=NC2=CC(=C(N=C2N1CC3=CC(=CC=C3)Cl)C)N	InChI=1S/C18H21ClN4/c1-3-4-8-17-22-16-10-15(20)12(2)21-18(16)23(17)11-13-6-5-7-14(19)9-13/h5-7,9-10H,3-4,8,11,20H2,1-2H3				lincs	LSM-25844;	;formula	C18H21ClN4
chebi:60913				ganglioside GT1b		GT1b ganglioside (C36)	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO	(2S,3R,4E)-3-hydroxy-2-(octanoylamino)octadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	C95H165N5O47	2129.33190	LEZNRPFLOGYEIO-QSEDPUOVSA-N	InChI=1S/C95H165N5O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(118)100-52(53(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)47-134-87-75(125)74(124)78(62(45-106)137-87)139-89-77(127)85(147-95(92(132)133)39-56(115)67(98-50(5)110)83(145-95)73(123)61(44-105)142-93(90(128)129)37-54(113)65(96-48(3)108)81(143-93)69(119)57(116)40-101)79(63(46-107)138-89)140-86-68(99-51(6)111)80(71(121)59(42-103)135-86)141-88-76(126)84(72(122)60(43-104)136-88)146-94(91(130)131)38-55(114)66(97-49(4)109)82(144-94)70(120)58(117)41-102/h33,35,52-63,65-89,101-107,112-117,119-127H,7-32,34,36-47H2,1-6H3,(H,96,108)(H,97,109)(H,98,110)(H,99,111)(H,100,118)(H,128,129)(H,130,131)(H,132,133)/b35-33+/t52-,53+,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69+,70+,71-,72-,73+,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84-,85+,86-,87+,88-,89-,93+,94-,95-/m0/s1		chebi:28058		reaxys	7158857;	;formula	C95H165N5O47;	;pmid	8410057	20519644	20100930
chebi:19143				12-oxo-cis-dodec-9-enoic acid		KIHXTOVLSZRTHJ-ALCCZGGFSA-N	(9Z)-12-oxododec-9-enoic acid	12-oxo-9Z-dodecenoic acid	C12H20O3	[H]C(=O)C\\C=C/CCCCCCCC(O)=O	InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7,11H,1-4,6,8-10H2,(H,14,15)/b7-5-	212.28540		chebi:17478	chebi:59644		beilstein	2964596;	;kegg	C16311;	;pmid	16668490;	;formula	C12H20O3;	;lipid_maps_instance	LMFA01060167
chebi:129985				(1R,5S)-6-[(4-fluorophenyl)methyl]-7-[4-(2-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		COC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4CC5=CC=C(C=C5)F	C25H25FN2O	HFQBYQMBUVKPKU-HCGNOCCLSA-N	388.478	InChI=1S/C25H25FN2O/c1-29-24-5-3-2-4-21(24)18-8-10-19(11-9-18)25-22-14-27-15-23(25)28(22)16-17-6-12-20(26)13-7-17/h2-13,22-23,25,27H,14-16H2,1H3/t22-,23+,25?				lincs	LSM-41536;	;formula	C25H25FN2O
chebi:39162				(R)-nicotine		162.23160	InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m1/s1	CN1CCC[C@@H]1c1cccnc1	pseudonicotine	(+)-nicotine	SNICXCGAKADSCV-SNVBAGLBSA-N	3-[(2R)-1-methylpyrrolidin-2-yl]pyridine	(R)-3-(1-methyl-2-pyrrolidinyl)pyridine	d-nicotine	C10H14N2		chebi:18723		cas	25162-00-9;	;beilstein	4666243	82110;	;kegg	C16386;	;formula	C10H14N2
chebi:70098				1-[(2E,4E,8E)-9-(3,4-methylenedioxyphenyl)-2,4,8-nonatrienoyl]pyrrolidine		C20H23NO3	InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2/b4-2+,9-5+,10-6+	XWQSYLYFCJTIEL-BTLPPRQPSA-N	325.40150	O=C(\\C=C\\C=C\\CC\\C=C\\c1ccc2OCOc2c1)N1CCCC1				pmid	21158422;	;formula	C20H23NO3
chebi:2332				9-(5-phosphoribofuranosyl)-6-mercaptopurine		O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(S)ncnc12	9-(5-Phospho-1-ribofuranosyl)-6-mercaptopurine	InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1	ZKRFOXLVOKTUTA-KQYNXXCUSA-N	C10H13N4O7PS	364.273		chebi:35666	chebi:37021		cas	53-83-8;	;kegg	C04646;	;formula	C10H13N4O7PS
chebi:103143				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		InChI=1S/C25H30N2O6/c1-15(16-6-4-3-5-7-16)26-23(29)12-18-11-20-19-10-17(27-24(30)14-31-2)8-9-21(19)33-25(20)22(13-28)32-18/h3-10,15,18,20,22,25,28H,11-14H2,1-2H3,(H,26,29)(H,27,30)/t15-,18+,20+,22-,25-/m0/s1	454.516	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)COC	C25H30N2O6	ALLGXHRZPBERLG-OOKMIWCSSA-N				lincs	LSM-14488;	;formula	C25H30N2O6
chebi:67691				(-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-dibenzoyloxy-5,6-epoxylathyr-12-en-14-one		C34H38O6	542.66190	(1aR,1bR,2S,3S,4aR,6E,7aR,8aS,10aR)-3,6,8,8,10a-pentamethyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-4aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxirene-2,4a-diyl dibenzoate	KIJAQQYGTDMBNC-YPVIEUOTSA-N	InChI=1S/C34H38O6/c1-20-18-25-24(32(25,3)4)16-17-33(5)29(39-33)26-27(38-30(36)22-12-8-6-9-13-22)21(2)19-34(26,28(20)35)40-31(37)23-14-10-7-11-15-23/h6-15,18,21,24-27,29H,16-17,19H2,1-5H3/b20-18+/t21-,24-,25+,26+,27-,29+,33+,34+/m0/s1	C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\\C=C(C)\\C2=O)C3(C)C)[C@H]1OC(=O)c1ccccc1		chebi:32955	chebi:36054		pmid	21534583;	;formula	C34H38O6;	;reaxys	21556536
chebi:103663				1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		577.757	InChI=1S/C30H51N5O6/c1-19(2)31-29(38)33-24-12-13-26-25(15-24)28(37)35(22(6)18-36)16-21(5)27(17-34(8)30(39)32-20(3)4)40-14-10-9-11-23(7)41-26/h12-13,15,19-23,27,36H,9-11,14,16-18H2,1-8H3,(H,32,39)(H2,31,33,38)/t21-,22-,23+,27-/m0/s1	HPPNONYMLIWSNI-TZKYFUQOSA-N	C30H51N5O6	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-15007;	;formula	C30H51N5O6
chebi:99022				LSM-10401		InChI=1S/C24H29N3O6S/c1-33-16-5-3-4-15(10-16)17-8-9-19-22-21(23(29)25-11-14-6-7-14)18(13-28)20(12-26(19)24(17)30)27(22)34(2,31)32/h3-5,8-10,14,18,20-22,28H,6-7,11-13H2,1-2H3,(H,25,29)/t18-,20-,21+,22+/m1/s1	ZMTYCZRIJUNYPN-YJMBLLCNSA-N	COC1=CC=CC(=C1)C2=CC=C3[C@H]4[C@H]([C@@H]([C@H](N4S(=O)(=O)C)CN3C2=O)CO)C(=O)NCC5CC5	C24H29N3O6S	487.571				lincs	LSM-10401;	;formula	C24H29N3O6S
chebi:75632				procyanidin B2		EC-(4b,8)-EC	Epicathechin-(4beta->8)-epicathechin	(2R,2'R,3R,3'R,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol	XFZJEEAOWLFHDH-NFJBMHMQSA-N	O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	C30H26O12	Proanthocyanidin B2	InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1	578.52020	Procyanidol B2				wikipedia	Procyanidin_B2;	;kegg	C17639;	;hmdb	HMDB33973;	;formula	C30H26O12;	;lipid_maps_instance	LMPK12030002;	;cas	29106-49-8;	;pmid	23460126	23474305	22042007	23472464	23360097	24136906	23922881	23285083	23985492	23811048	23250807;	;reaxys	1279736
chebi:103001				LSM-14347		507.665	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	FOMDXHZXOKRLRD-XJGOYTCSSA-N	C30H41N3O4	InChI=1S/C30H41N3O4/c1-21-17-33(22(2)19-34)29(35)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-37-28(21)18-32(3)30(36)31-24-12-5-4-6-13-24/h7-11,14-16,21-22,24,28,34H,4-6,12-13,17-20H2,1-3H3,(H,31,36)/t21-,22-,28+/m1/s1				lincs	LSM-14347;	;formula	C30H41N3O4
chebi:35047				xanthomicrol		C18H16O7	344.31540	5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4H-chromen-4-one	COc1c(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c(OC)c1OC	SAMBWAJRKKEEOR-UHFFFAOYSA-N	InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3	4',5-dihydroxy-6,7,8-trimethoxyflavone		chebi:27124		kegg	C14476;	;hmdb	HMDB37600;	;formula	C18H16O7;	;lipid_maps_instance	LMPK12111447;	;cas	16545-23-6;	;reaxys	344488;	;knapsack	C00003879;	;pmid	23768339	15949825	24895220	25138085
chebi:83692				arasertaconazole nitrate		HAAITRDZHUANGT-FYZYNONXSA-N	1-[(2R)-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole nitrate	InChI=1S/C20H15Cl3N2OS.HNO3/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22;2-1(3)4/h1-8,11-12,19H,9-10H2;(H,2,3,4)/t19-;/m0./s1	arasertaconazole mononitrate	O[N+]([O-])=O.Clc1ccc([C@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1	C20H16Cl3N3O4S	500.78300				patent	EP2436374	WO2012041966;	;reaxys	14534525;	;formula	C20H16Cl3N3O4S
chebi:90279				11beta,13-dihydro-8-deoxylactucin		InChI=1S/C15H18O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,8,10,13-14,16H,3-4,6H2,1-2H3/t8-,10-,13-,14-/m0/s1	C15H18O4	11,13-dihydro-8-deoxylactucin	(3S,3aS,9aS,9bS)-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione	SNIFBMIPCYBVSS-LMVZTGKYSA-N	262.302	OCC1=CC(=O)C2=C(C)CC[C@]3([C@H](C)C(=O)O[C@@]3([C@@]12[H])[H])[H]	jacquilenin		chebi:15734	chebi:51689	chebi:37667	chebi:36130		reaxys	5578444;	;formula	C15H18O4
chebi:71566				precorrin-7		NNXVOJHDIACVHI-DLNMIVMTSA-N	[H][C@]12N=C(C(C)C3=N[C@@](C)(CC4=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C5\\N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)=N4)C(C)=C3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O	InChI=1S/C44H58N4O14/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b27-17-/t21?,25-,26+,39-,40-,41+,42+,43+,44+/m1/s1	866.94970	C44H58N4O14		chebi:26228		pmid	23042036;	;formula	C44H58N4O14
chebi:96099				N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide		InChI=1S/C26H34N4O5S/c1-18(2)7-6-8-21-9-10-25-23(13-21)35-24(16-29(5)26(32)22-14-27-11-12-28-22)19(3)15-30(20(4)17-31)36(25,33)34/h9-14,18-20,24,31H,7,15-17H2,1-5H3/t19-,20+,24+/m1/s1	514.639	ALBVOUUIQWHTKA-NMMYMHLASA-N	C26H34N4O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@H]1CN(C)C(=O)C3=NC=CN=C3)[C@@H](C)CO		chebi:37622		lincs	LSM-7478;	;formula	C26H34N4O5S
chebi:69430				(17R)-17-methylincisterol		InChI=1S/C22H34O3/c1-14(2)15(3)7-8-16(4)17-9-10-18-19-13-20(23)25-22(19,24-6)12-11-21(17,18)5/h7-8,13-18H,9-12H2,1-6H3/b8-7+/t15-,16+,17+,18-,21+,22-/m0/s1	FCFUSYHGZLEMJM-IIVOHCRVSA-N	C22H34O3	[H][C@@]1(CC[C@@]2([H])C3=CC(=O)O[C@]3(CC[C@]12C)OC)[C@H](C)\\C=C\\[C@H](C)C(C)C	346.50360		chebi:37668		pmid	21848266;	;formula	C22H34O3
chebi:57815				luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)]		O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C([O-])=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O	luteolin 7-O-[(beta-glucosiduronate)-(1->2)-(beta-glucosiduronate)]	luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)] (OLD)	636.46870	PBBVWJQPAZYQDB-DBFWEQBMSA-L	InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/p-2/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1	2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronate	C27H24O18	luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide](2-)		chebi:63551		formula	C27H24O18
chebi:104535				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		454.563	POIAECOHAGPJOS-GGUMNFRJSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3	C25H34N4O4	InChI=1S/C25H34N4O4/c1-17-13-29(14-20-7-6-10-26-12-20)18(2)16-33-23-9-8-21(27-19(3)30)11-22(23)25(31)28(4)15-24(17)32-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,27,30)/t17-,18-,24+/m1/s1		chebi:24995		lincs	LSM-15899;	;formula	C25H34N4O4
chebi:119734				N-[[(2R,3R)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		UTNRSLHBUZLCKT-PNCHPQGNSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	471.590	C26H37N3O5	InChI=1S/C26H37N3O5/c1-17-14-29(18(2)16-30)26(32)22-12-21(19-6-4-5-7-19)13-27-24(22)34-23(17)15-28(3)25(31)20-8-10-33-11-9-20/h6,12-13,17-18,20,23,30H,4-5,7-11,14-16H2,1-3H3/t17-,18-,23+/m1/s1		chebi:35618		lincs	LSM-31178;	;formula	C26H37N3O5
chebi:9755				Tropacocaine		CN1C2CCC1C[C@H](C2)OC(=O)c1ccccc1	InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3	C15H19NO2	XQJMXPAEFMWDOZ-UHFFFAOYSA-N	Tropacocaine	245.317		chebi:36054		cas	537-26-8;	;kegg	C10848;	;knapsack	C00002305;	;formula	C15H19NO2
chebi:73380				GR 113808		Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc12	InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3	(1-{2-[(methylsulfonyl)amino]ethyl}piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate	MOZPSIXKYJUTKI-UHFFFAOYSA-N	393.50000	C19H27N3O4S	GR-113808	GR113808		chebi:35358	chebi:46939		wikipedia	GR-113\,808;	;lincs	LSM-3098;	;formula	C19H27N3O4S;	;cas	144625-51-4;	;patent	EP501322;	;pmid	23597562;	;reaxys	7778599
chebi:30778		chebi:24180	chebi:5268		gallic acid		LNTHITQWFMADLM-UHFFFAOYSA-N	Pyrogallol-5-carboxylic acid	Gallic acid	OC(=O)c1cc(O)c(O)c(O)c1	3,4,5-trihydroxybenzoic acid	3,4,5-Trihydroxybenzoic acid	C7H6O5	170.11954	InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)		chebi:27115		wikipedia	Gallic_acid;	;lincs	LSM-37191;	;kegg	C01424;	;formula	C7H6O5;	;beilstein	2050274;	;metacyc	CPD-183;	;knapsack	C00002647;	;pmid	11032918	18314336	17426744	20441561	19812218	24342507	14598907	24010549;	;cas	149-91-7;	;hmdb	HMDB05807;	;gmelin	27336;	;reaxys	2050274
chebi:63750				(13E)-labda-7,13-dien-15-yl diphosphate		CYXMSAANDYUEKO-RVDMUPIBSA-N	C20H36O7P2	450.44320	(2E)-3-methyl-5-(2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)pent-2-en-1-yl trihydrogen diphosphate	C\\C(CCC1C(C)=CCC2C(C)(C)CCCC12C)=C/COP(O)(=O)OP(O)(O)=O	InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18H,6-7,9-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+		chebi:36772		pmid	21751328;	;formula	C20H36O7P2
chebi:66793				1,6,7-trihydroxy-6',6'-dimethyl-2H-pyrano(2',3':3,2)-4-(3-methylbut-2-enyl)xanthone		PIGUNUPUFZDCAM-UHFFFAOYSA-N	C23H22O6	5,8,9-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-en-1-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one	394.41720	CC(C)=CCc1c2OC(C)(C)C=Cc2c(O)c2c1oc1cc(O)c(O)cc1c2=O	InChI=1S/C23H22O6/c1-11(2)5-6-13-21-12(7-8-23(3,4)29-21)19(26)18-20(27)14-9-15(24)16(25)10-17(14)28-22(13)18/h5,7-10,24-26H,6H2,1-4H3		chebi:71238		reaxys	11192821;	;formula	C23H22O6;	;pmid	17541202
chebi:53451				alpha-D-Manp-(1->3)-D-Manp		3-O-alpha-D-mannopyranosyl-D-mannopyranose	alpha-D-mannosyl-(1->3)-D-mannose	C12H22O11	OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1	QIGJYVCQYDKYDW-VXSGSMIHSA-N	alpha-D-Man-(1->3)-D-Man	alpha-D-mannopyranosyl-(1->3)-D-mannopyranose	M2(3)	342.29650				beilstein	1435318;	;reaxys	1435318;	;formula	C12H22O11;	;pmid	16023628	14719946	9621106
chebi:100617				2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-phenylphenyl)methyl]acetamide		CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6	InChI=1S/C35H35N3O5S/c1-38-30-15-14-27(19-33(39)36-21-23-9-11-25(12-10-23)24-6-3-2-4-7-24)43-32(30)22-42-31-16-13-26(18-29(31)35(38)41)37-34(40)20-28-8-5-17-44-28/h2-13,16-18,27,30,32H,14-15,19-22H2,1H3,(H,36,39)(H,37,40)/t27-,30+,32-/m0/s1	609.737	DRCDGYYITPZHEH-KUYURNMDSA-N	C35H35N3O5S				lincs	LSM-11991;	;formula	C35H35N3O5S
chebi:121757				N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide		InChI=1S/C26H29FN4O4/c1-34-22-12-9-18(15-23(22)35-2)24(25(32)29-20-5-3-4-6-20)31(26(33)21-13-14-28-30-21)16-17-7-10-19(27)11-8-17/h7-15,20,24H,3-6,16H2,1-2H3,(H,28,30)(H,29,32)	COC1=C(C=C(C=C1)C(C(=O)NC2CCCC2)N(CC3=CC=C(C=C3)F)C(=O)C4=CC=NN4)OC	C26H29FN4O4	480.532	CFNNZWFCMGXNGQ-UHFFFAOYSA-N				lincs	LSM-33200;	;formula	C26H29FN4O4
chebi:60585				3,6-diamino-10-methylacridinium		C[n+]1c2cc(N)ccc2cc2ccc(N)cc12	InChI=1S/C14H13N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,1H3,(H3,15,16)/p+1	C14H14N3	XSIOKTWDEOJMGG-UHFFFAOYSA-O	224.28110	3,6-diamino-10-methylacridine				cas	837-73-0;	;reaxys	3553796;	;formula	C14H14N3
chebi:64687				2,6-dioxo-6-phenylhexa-3-enoic acid		218.20540	C12H10O4	QPGAZPBFRAAJBD-UHFFFAOYSA-N	[H]C(CC(=O)c1ccccc1)=CC(=O)C(O)=O	InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)	2,6-dioxo-6-phenylhexa-3-enoic acid		chebi:76224	chebi:51689	chebi:35951		metacyc	CPD-613;	;formula	C12H10O4
chebi:121962				N-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-furancarboxamide		C23H20ClN5O3	449.890	TVHKAQHCZSRLDN-UHFFFAOYSA-N	COC1=CC=C(C=C1)C2CC(N=C3N2NC(=N3)NC(=O)C4=CC=CO4)C5=CC=C(C=C5)Cl	InChI=1S/C23H20ClN5O3/c1-31-17-10-6-15(7-11-17)19-13-18(14-4-8-16(24)9-5-14)25-23-27-22(28-29(19)23)26-21(30)20-3-2-12-32-20/h2-12,18-19H,13H2,1H3,(H2,25,26,27,28,30)				lincs	LSM-33405;	;formula	C23H20ClN5O3
chebi:111074				N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		553.734	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	ZGCRSIABJPRXFC-XZSZPMDUSA-N	C32H47N3O5	InChI=1S/C32H47N3O5/c1-23-20-35(24(2)22-36)32(38)28-19-27(33(4)5)15-16-29(28)40-25(3)12-10-11-17-39-30(23)21-34(6)31(37)18-26-13-8-7-9-14-26/h7-9,13-16,19,23-25,30,36H,10-12,17-18,20-22H2,1-6H3/t23-,24-,25-,30-/m0/s1		chebi:24995		lincs	LSM-22517;	;formula	C32H47N3O5
chebi:28603		chebi:18456	chebi:48		(+)-syringaresinol beta-D-glucoside		InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26+,28-/m0/s1	(7alpha,7'alpha,8alpha,8'alpha)-4'-(beta-D-glucopyranosyloxy)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignan-4-ol	[H][C@]12CO[C@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1cc(OC)c(O)c(OC)c1	C28H36O13	Acanthoside B	(+)-Syringaresinol O-beta-D-glucoside	WEKCEGQSIIQPAQ-IRBNZIFYSA-N	580.57764		chebi:22798		cas	7374-79-0;	;kegg	C10890;	;knapsack	C00002632;	;formula	580.57764	C28H36O13
chebi:68926				bruceolline E		213.23190	ARBFRFGYYIWHSN-UHFFFAOYSA-N	C13H11NO2	3,3-dimethyl-3,4-dihydrocyclopenta[b]indole-1,2-dione	CC1(C)C(=O)C(=O)c2c1[nH]c1ccccc21	InChI=1S/C13H11NO2/c1-13(2)11-9(10(15)12(13)16)7-5-3-4-6-8(7)14-11/h3-6,14H,1-2H3		chebi:51869	chebi:76224		reaxys	6923609;	;formula	C13H11NO2;	;pmid	22070654
chebi:115854				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		COGTYPOCQQQYGQ-KGVIQGDOSA-N	C24H39N3O4	InChI=1S/C24H39N3O4/c1-7-9-23(28)25-19-10-11-21-20(13-19)24(29)26(5)15-22(30-6)17(3)14-27(12-8-2)18(4)16-31-21/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,25,28)/t17-,18+,22-/m1/s1	433.585	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CCC)C		chebi:24995		lincs	LSM-27311;	;formula	C24H39N3O4
chebi:73705				gamma-Glu-Glu		N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O	OWQDWQKWSLFFFR-WDSKDSINSA-N	(5-L-Glutamyl)-L-glutamate	L-gamma-glutamyl-L-glutamic acid	276.24320	InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1	C10H16N2O7	gamma-Glutamylglutamate	gamma-L-Glu-L-Glu		chebi:46761		kegg	C05282;	;hmdb	HMDB11737;	;formula	C10H16N2O7;	;cas	1116-22-9;	;reaxys	1729787;	;pmid	8361661	2568603	2419390
chebi:80059				Chivosazole C		838.03440	C47H67NO12	OTUVKXUFJAKVNU-VWWXXOFZSA-N	COC1CC(O)\\C=C\\C=C\\C=C/C(C)C(OC(=O)\\C=C/C=C/C=C\\C(C)=C\\C(C)C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)\\C=C/C=C/c2coc(n2)C1C)C(C)C(O)CC(C)O	InChI=1S/C47H67NO12/c1-29-19-13-9-12-16-24-41(52)60-45(33(5)38(51)26-32(4)49)30(2)20-14-10-11-15-22-37(50)27-40(56-8)34(6)46-48-36(28-57-46)21-17-18-23-39(31(3)25-29)59-47-44(55)43(54)42(53)35(7)58-47/h9-25,28,30-35,37-40,42-45,47,49-51,53-55H,26-27H2,1-8H3/b11-10+,12-9+,19-13-,20-14-,21-17+,22-15+,23-18-,24-16-,29-25+/t30?,31?,32?,33?,34?,35-,37?,38?,39?,40?,42-,43+,44-,45?,47+/m1/s1				kegg	C15730;	;formula	C47H67NO12
chebi:16287		chebi:22116	chebi:13474	chebi:13457	chebi:9824		UDP-N-acetyl-D-mannosamine		CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10+,11-,12-,13-,14-,15-,16?/m1/s1	UDP-N-acetyl-D-mannosamine	LFTYTUAZOPRMMI-GURWZFJLSA-N	C17H27N3O17P2	607.35370	uridine 5'-[3-(2-acetamido-2-deoxy-D-mannopyranosyl) dihydrogen diphosphate]		chebi:35262		kegg	G11112;	;formula	C17H27N3O17P2
chebi:127377				1-[(1R,2aS,8bS)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone		C1CC1CC(=O)N2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@@H]2CO)C(=O)C5=CC6=C(C=C5)OCO6	InChI=1S/C24H24N2O5/c27-12-19-23-16-3-1-2-4-17(16)25(11-18(23)26(19)22(28)9-14-5-6-14)24(29)15-7-8-20-21(10-15)31-13-30-20/h1-4,7-8,10,14,18-19,23,27H,5-6,9,11-13H2/t18-,19+,23+/m1/s1	C24H24N2O5	420.459	JXUIDYBNAPLZHZ-MSYCTHLASA-N				lincs	LSM-38935;	;formula	C24H24N2O5
chebi:9506				tetrodotoxin		tarichatoxin	CFMYXEVWODSLAX-QYIGHCJRSA-N	octahydro-12-(hydroxymethyl)-2-imino-5,9:7,10a-dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol	319.26800	TTX	spheroidine	OC[C@@]1(O)[C@H]2O[C@@]3(O)O[C@@H]1[C@@H]1[C@@H](O)NC(=N)N[C@]1([C@H]2O)[C@@H]3O	C11H17N3O8	tetrodontoxin	InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3+,4-,5+,6-,7+,9+,10-,11+/m1/s1	Tetrodotoxin	(1R,5R,6R,7R,9S,11R,12R,13S,14S)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1(7,11).0(1,6)]tetradecane-5,9,12,13,14-pentol	maculotoxin	fugu poison				wikipedia	Tetrodotoxin;	;cas	4368-28-9;	;kegg	C11692;	;formula	C11H17N3O8;	;beilstein	4156319;	;drugbank	DB05232;	;pmid	23661608	24295175	23261990	22163187	22798951	24566728	23866757	23980434	24121556	22412801;	;reaxys	6072946
chebi:17078		chebi:12401	chebi:24186	chebi:10571		L-gamma-glutamyl-L-cysteinyl-beta-alanine		C11H19N3O6S	gamma-L-glutamyl-L-cysteinyl-beta-alanine	gamma-L-Glutamyl-L-cysteinyl-beta-alanine	InChI=1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1	321.35118	HKBNQXMLSMKLJV-BQBZGAKWSA-N	L-gamma-glutamyl-L-cysteinyl-beta-alanine	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC(O)=O)C(O)=O		chebi:24195		kegg	C04544;	;formula	C11H19N3O6S
chebi:109285				3-(2,4-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one		DJMPOERCABAULR-UHFFFAOYSA-N	396.486	C20H16N2O3S2	COC1=CC(=C(C=C1)N2C(=O)C3=C(NC2=S)SC(=C3)C4=CC=CC=C4)OC	InChI=1S/C20H16N2O3S2/c1-24-13-8-9-15(16(10-13)25-2)22-19(23)14-11-17(12-6-4-3-5-7-12)27-18(14)21-20(22)26/h3-11H,1-2H3,(H,21,26)		chebi:51681		lincs	LSM-20682;	;formula	C20H16N2O3S2
chebi:77077				10-carboxy-13-deoxycarminomycin zwitterion		10-carboxy-13-deoxycarminomycin	CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O	543.51930	InChI=1S/C27H29NO11/c1-3-27(37)8-13(39-14-7-11(28)21(30)9(2)38-14)16-17(20(27)26(35)36)25(34)18-19(24(16)33)23(32)15-10(22(18)31)5-4-6-12(15)29/h4-6,9,11,13-14,20-21,29-30,33-34,37H,3,7-8,28H2,1-2H3,(H,35,36)/t9-,11-,13-,14-,20-,21+,27+/m0/s1	MMYTYGXIKKVLES-AGMCFEMXSA-N	C27H29NO11	(1R,2R,4S)-4-[(3-azaniumyl-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy]-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate				pmid	9098063;	;formula	C27H29NO11;	;metacyc	CPD-15739
chebi:77536				(19Z,22Z,25Z,28Z)-tetratriacontatetraenoic acid		19Z,22Z,25Z,28Z-tetratriacontatetraenoic acid	InChI=1S/C34H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-33H2,1H3,(H,35,36)/b7-6-,10-9-,13-12-,16-15-	500.83900	(19Z,22Z,25Z,28Z)-tetratriaconta-19,22,25,28-tetraenoic acid	all-cis-tetratriaconta-19,22,25,28-tetraenoic acid	34:4(19Z,22Z,25Z,28Z)	34:4n6	34:4(omega6)	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCC(O)=O	FFLHEAAGYSHPEZ-DOFZRALJSA-N	C34H60O2		chebi:27283	chebi:36009		formula	C34H60O2;	;lipid_maps_instance	LMFA01030828
chebi:82136				Iodofenphos		Jodfenphos	412.99700	InChI=1S/C8H8Cl2IO3PS/c1-12-15(16,13-2)14-8-4-5(9)7(11)3-6(8)10/h3-4H,1-2H3	C8H8Cl2IO3PS	COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl	LFVLUOAHQIVABZ-UHFFFAOYSA-N				cas	18181-70-9;	;kegg	C19002;	;formula	C8H8Cl2IO3PS
chebi:77622				2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside(1-)		2-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-5-(beta-D-glucopyranosyloxy)-3-hydroxyphenolate	GZTXEEPKLNRIEL-LYXDKPSQSA-M	InChI=1S/C21H22O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-10-6-14(26)17(15(27)7-10)12(24)4-2-9-1-3-11(23)13(25)5-9/h1-7,16,18-23,25-30H,8H2/p-1/b4-2+/t16-,18-,19+,20-,21-/m1/s1	449.38540	C21H21O11	2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside	OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)\\C=C\\c3ccc(O)c(O)c3)c([O-])c2)[C@H](O)[C@@H](O)[C@@H]1O				formula	C21H21O11
chebi:30490				tetrahydridooxygen(2+)		tetrahydridooxygen(2+)	IZZABXNMZJTEGG-UHFFFAOYSA-N	InChI=1S/H4O/h1H4/q+2	[H][O++]([H])([H])[H]	[OH4](2+)	20.03116	H4O(2+)	oxidanediium	H4O				gmelin	146;	;formula	H4O
chebi:122964				2-[(1R,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C24H30N4O5	AXSMPGQCOGKKGU-RMIRKMSDSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=NC=C4	454.520	InChI=1S/C24H30N4O5/c1-28(2)13-23(31)27-16-3-4-20-18(9-16)19-10-17(32-21(14-29)24(19)33-20)11-22(30)26-12-15-5-7-25-8-6-15/h3-9,17,19,21,24,29H,10-14H2,1-2H3,(H,26,30)(H,27,31)/t17-,19+,21-,24-/m1/s1		chebi:22475		lincs	LSM-34407;	;formula	C24H30N4O5
chebi:63715				8-oxo-dGDP(3-)		8-oxo-dGDP trianion	440.17670	Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1	2'-deoxy-8-oxo-5'-O-[(phosphonatooxy)phosphinato]-7,8-dihydroguanosine	InChI=1S/C10H15N5O11P2/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(25-5)2-24-28(22,23)26-27(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H2,19,20,21)(H3,11,13,14,17)/p-3/t3-,4+,5+/m0/s1	LJMLTZSNWOCYNQ-VPENINKCSA-K	C10H12N5O11P2	8-oxo-dGDP				pmid	21389046;	;formula	C10H12N5O11P2
chebi:31855				miproxifene phosphate		C29H36NO5P	Miproxifene phosphate	Tat 59				cas	115767-74-3;	;kegg	D01853;	;formula	C29H36NO5P
chebi:77132		chebi:77309		6-sulfoquinovose(1-)		6-deoxy-6-sulfo-D-glucose(1-)	243.21200	QFBWOLBPVQLZEH-GASJEMHNSA-M	C6H11O8S	sulfoquinovose	InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1	sulphoquinovose(1-)	6-deoxy-6-sulfonato-D-glucopyranose	6-deoxy-6-sulfonato-D-glucose	OC1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O		chebi:33554		pmid	24463506;	;formula	C6H11O8S
chebi:131883				alpha-L-Rhap-(1->3)-beta-D-Glcp-(1->4)-alpha-D-GlcpO[CH2]5NH2		OOARMSVEWATTTO-QJGAQMOPSA-N	5-aminopentyl 6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranoside	InChI=1S/C23H43NO15/c1-9-12(27)14(29)16(31)22(35-9)39-20-13(28)10(7-25)36-23(18(20)33)38-19-11(8-26)37-21(17(32)15(19)30)34-6-4-2-3-5-24/h9-23,25-33H,2-8,24H2,1H3/t9-,10+,11+,12-,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-,23-/m0/s1	C23H43NO15	5-aminopentyl alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranoside	5-aminopentyl alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl-(1->4)-alpha-D-glucoside	O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)[C@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)OCCCCCN)O)O	alpha-L-Rha-(1->3)-beta-D-Glc-(1->4)-alpha-D-GlcO[CH2]5NH2	573.586				reaxys	23330009;	;formula	C23H43NO15;	;pmid	27091615
chebi:37174				disilanol		[H][Si]([H])([H])[Si]([H])([H])O	H6OSi2	disilanol	GKOZKEKDBJADSV-UHFFFAOYSA-N	78.21804	InChI=1S/H6OSi2/c1-3-2/h1H,3H2,2H3				cas	87963-93-7;	;gmelin	1009;	;formula	H6OSi2
chebi:73803				Ala-Asp		alanylaspartic acid	204.18060	XAEWTDMGFGHWFK-IMJSIDKUSA-N	L-Ala-L-Asp	InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/t3-,4-/m0/s1	C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O	C7H12N2O5	AD	L-alanyl-L-aspartic acid		chebi:46761		cas	20727-65-5;	;hmdb	HMDB28683;	;reaxys	4745285;	;formula	C7H12N2O5;	;metacyc	CPD-13404
chebi:79821				9alpha-Fluoro-11beta,17alpha,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione		InChI=1S/C22H29FO5/c1-12-8-16-14-5-7-21(28,18(27)11-24)20(14,3)10-17(26)22(16,23)19(2)6-4-13(25)9-15(12)19/h4,6,9,12,14,16-17,24,26,28H,5,7-8,10-11H2,1-3H3/t12-,14-,16-,17-,19-,20-,21-,22-/m0/s1	392.46110	9alpha-Fluoro-6alpha-methylprednisolone	AWFOJLJWZNBTBX-MJWISQFFSA-N	C22H29FO5	C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12				kegg	C15319;	;formula	C22H29FO5
chebi:93319				6-(2-methyl-3-furanyl)-N-[(5-methyl-2-furanyl)methyl]-4-quinazolinamine		OADKGQNGTYVZLA-UHFFFAOYSA-N	InChI=1S/C19H17N3O2/c1-12-3-5-15(24-12)10-20-19-17-9-14(16-7-8-23-13(16)2)4-6-18(17)21-11-22-19/h3-9,11H,10H2,1-2H3,(H,20,21,22)	C19H17N3O2	CC1=CC=C(O1)CNC2=NC=NC3=C2C=C(C=C3)C4=C(OC=C4)C	319.358				lincs	LSM-3678;	;formula	C19H17N3O2
chebi:126275				(4-fluorophenyl)-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		474.568	CREOWEDUZDMJSE-HZFUHODCSA-N	C29H31FN2O3	InChI=1S/C29H31FN2O3/c1-35-25-6-4-5-23(17-25)20-7-9-21(10-8-20)28-26-18-31(15-2-3-16-32(26)27(28)19-33)29(34)22-11-13-24(30)14-12-22/h4-14,17,26-28,33H,2-3,15-16,18-19H2,1H3/t26-,27-,28+/m0/s1	COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)C5=CC=C(C=C5)F				lincs	LSM-37841;	;formula	C29H31FN2O3
chebi:90116				hematein		300.263	C=12C(=C(C(O)=CC1)O)OCC3(C2=C4C(C3)=CC(=O)C(=C4)O)O	Natural black 1	Hematine	C16H12O6	InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2	C.I. 75290	Haematine	HLUCICHZHWJHLL-UHFFFAOYSA-N	3,4,6a,10-tetrahydroxy-6a,7-dihydrobenzo[b]indeno[1,2-d]pyran-9(6H)-one		chebi:33823	chebi:26878		cas	475-25-2;	;wikipedia	Hematein;	;reaxys	93039;	;formula	C16H12O6
chebi:110396				2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		562.560	C27H25F3N2O6S	FUBUSFISZJCQOM-RRNWOQQDSA-N	InChI=1S/C27H25F3N2O6S/c28-16-1-5-20(6-2-16)39(35,36)32-18-4-8-24-21(10-18)22-11-19(37-25(14-33)27(22)38-24)12-26(34)31-13-15-9-17(29)3-7-23(15)30/h1-10,19,22,25,27,32-33H,11-14H2,(H,31,34)/t19-,22+,25-,27-/m0/s1	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=C(C=CC(=C5)F)F		chebi:35358		lincs	LSM-21844;	;formula	C27H25F3N2O6S
chebi:86668				lignin cw compound-1010		InChI=1S/C31H30O11/c1-19(32)40-25-13-10-21(16-27(25)37-4)11-15-30(34)39-18-29(42-24-9-7-6-8-23(24)36-3)31(35)22-12-14-26(41-20(2)33)28(17-22)38-5/h6-17,29H,18H2,1-5H3/b15-11+	578.1788117799999	CC(=O)OC=1C=CC(/C=C/C(=O)OCC(C(C=2C=CC(=C(C2)OC)OC(C)=O)=O)OC3=CC=CC=C3OC)=CC1OC	C31H30O11	WXDFMYDYFKISTK-RVDMUPIBSA-N		chebi:76224		formula	C31H30O11
chebi:94520				LSM-5335		242.317	CC=C1[C@H]2CC3=C([C@@]1(CC(=C2)C)N)C=CC(=O)N3	C15H18N2O	ZRJBHWIHUMBLCN-BMIGLBTASA-N	InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/t10-,15+/m1/s1				lincs	LSM-5335;	;formula	C15H18N2O
chebi:62571				beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	SSEA-3	C51H89N2O28R	Galactosylgloboside	beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	Gb5Cer	(Gal)3 (GalNAc)1 (Glc)1 (Cer)1	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	1178.24900	N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide		chebi:23073		kegg	G00097;	;pmid	12227795	1528196	8625206	7595524;	;formula	C51H89N2O28R
chebi:46749		chebi:21249	chebi:45787		L-3-aminosuccinimide		N[C@H]1CC(=O)NC1=O	alpha-aminosuccinimide	(3S)-3-aminopyrrolidine-2,5-dione	(S)-3-amino-2,5-pyrrolidinedione	L-aspartimide	2-amino-butanimide	C4H6N2O2	L-3-AMINOSUCCINIMIDE	114.10260	YDNMHDRXNOHCJH-REOHCLBHSA-N	InChI=1S/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)/t2-/m0/s1		chebi:35356		pdbechem	SNN;	;formula	114.10260	C4H6N2O2
chebi:39465		chebi:106362		timolol		316.42082	InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3	1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol	316.42000	C13H24N4O3S	BLJRIMJGRPQVNF-UHFFFAOYSA-N	CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1				beilstein	555286;	;drugbank	DB00373;	;lincs	LSM-4397;	;hmdb	HMDB14517;	;formula	316.42000	C13H24N4O3S
chebi:9348				sulfometuron methyl		methyl 2-{[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate	Sulfometuron-methyl	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1	ZDXMLEQEMNLCQG-UHFFFAOYSA-N	InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)	C15H16N4O5S	364.37600		chebi:36054	chebi:76983		agr	IND44763245;	;pdbechem	1SM;	;kegg	C10955;	;formula	C15H16N4O5S;	;cas	74222-97-2;	;metacyc	CPD0-1692;	;reaxys	965602;	;pmid	3003025	16593715	6090425	23436573	8998980	6378902	24054250
chebi:130639				(2S)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		OJORFHMACFRWQB-PBDKAQRYSA-N	C28H37N3O6S	543.677	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	InChI=1S/C28H37N3O6S/c1-20-15-31(21(2)18-32)38(33,34)28-11-9-22(7-6-12-29(3)4)13-26(28)37-27(20)17-30(5)16-23-8-10-24-25(14-23)36-19-35-24/h8-11,13-14,20-21,27,32H,12,15-19H2,1-5H3/t20-,21+,27-/m1/s1				lincs	LSM-42188;	;formula	C28H37N3O6S
chebi:98829				LSM-10208		C28H35N3O6S	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=C(ON=C4C)C)[C@@H](C)CO	InChI=1S/C28H35N3O6S/c1-18-14-31(19(2)16-32)28(33)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-36-26(18)15-30(5)38(34,35)27-20(3)29-37-21(27)4/h6-13,18-19,26,32H,14-17H2,1-5H3/t18-,19-,26-/m0/s1	UYIXVJNNAXNMSD-DGUDUIIESA-N	541.661				lincs	LSM-10208;	;formula	C28H35N3O6S
chebi:46947				N-carbonyldiazepane		N-carbonyldiazepanes		chebi:37622		formula	
chebi:85436				alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp		OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	6(3)-O-alpha-glucosylmaltotriose	alpha-isomaltosyl-(1->4)-maltose	alpha-D-Glc-(1->6)-alpha-D-Glc-(1->4)-alpha-D-Glc-(1->4)-alpha-D-Glc	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-10(29)12(31)17(36)23(43-8)45-20-7(3-27)42-24(18(37)14(20)33)44-19-6(2-26)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1	FPBCRLIOSBQLHS-UJDJLXLFSA-N	alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp	alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose	666.57770	6(3)-alpha-D-glucosylmaltotriose	alpha-D-glucosyl-(1->6)-alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucose	C24H42O21				pmid	25766777	12400677;	;formula	C24H42O21;	;reaxys	5205048
chebi:65821				ehretianone		(4aS,9S,9aR)-7-hydroxy-12-methyl-9a-(3-methylbut-2-en-1-yl)-9,9a-dihydro-9,4a-prop[1]enoxanthene-1,4-dione	7-hydroxy-9aalpha-(3-methylbut-2-enyl)-4aalpha,9alpha-(2-methylprop-2-enyl)-4a,9a-dihydro-1,4-dioxoxanthene	InChI=1S/C22H22O4/c1-13(2)8-9-21-17-10-14(3)12-22(21,20(25)7-6-19(21)24)26-18-5-4-15(23)11-16(17)18/h4-8,10-11,17,23H,9,12H2,1-3H3/t17-,21-,22+/m0/s1	350.40770	[H][C@]12C=C(C)C[C@@]3(Oc4ccc(O)cc14)C(=O)C=CC(=O)[C@]23CC=C(C)C	HBDVLYQTRSOPRO-BULFRSBZSA-N	C22H22O4		chebi:3992	chebi:37407		cas	176050-43-4;	;pmid	8759162;	;formula	C22H22O4
chebi:60458				1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid		(R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid	C12H12N2O2	(R)-1-(alpha-methylbenzyl)imidazole-5-carboxylic acid	216.23590	RGYCCBLTSWHXIS-SECBINFHSA-N	1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid	InChI=1S/C12H12N2O2/c1-9(10-5-3-2-4-6-10)14-8-13-7-11(14)12(15)16/h2-9H,1H3,(H,15,16)/t9-/m1/s1	C[C@H](c1ccccc1)n1cncc1C(O)=O		chebi:38307		formula	C12H12N2O2
chebi:48545				pentapeptide		pentapeptides		chebi:25676		
chebi:121544				2-[[5-[[2-(3-chloroanilino)-4-thiazolyl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]thio]acetic acid methyl ester		InChI=1S/C19H22ClN5O3S2/c1-27-8-4-7-25-16(23-24-19(25)30-12-17(26)28-2)10-15-11-29-18(22-15)21-14-6-3-5-13(20)9-14/h3,5-6,9,11H,4,7-8,10,12H2,1-2H3,(H,21,22)	467.996	C19H22ClN5O3S2	FMRHPEFTSDIZEM-UHFFFAOYSA-N	COCCCN1C(=NN=C1SCC(=O)OC)CC2=CSC(=N2)NC3=CC(=CC=C3)Cl		chebi:35683		lincs	LSM-32987;	;formula	C19H22ClN5O3S2
chebi:94638				3-[4-[[4-(aminomethyl)cyclohexyl]-oxomethoxy]phenyl]propanoic acid		FHRSHSOEWXUORL-UHFFFAOYSA-N	InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)	C17H23NO4	C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O	305.369		chebi:25384		lincs	LSM-5599;	;formula	C17H23NO4
chebi:96142				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide		PKTOTAWSKYPRKJ-SBHAEUEKSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)[C@H](C)CO	InChI=1S/C23H35N5O5S/c1-17-8-5-6-9-22(17)34(31,32)26(4)14-21-18(2)13-27(19(3)15-29)23(30)10-7-11-28-20(16-33-21)12-24-25-28/h5-6,8-9,12,18-19,21,29H,7,10-11,13-16H2,1-4H3/t18-,19-,21+/m1/s1	C23H35N5O5S	493.621		chebi:24995		lincs	LSM-7521;	;formula	C23H35N5O5S
chebi:60408				D-galactosyl-N-hexadecanoylsphinganine		CCCCCCCCCCCCCCC[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC	N-palmitoyldihyrogalactocerebroside	InChI=1S/C40H79NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,37-40,42-43,45-47H,3-32H2,1-2H3,(H,41,44)/t33-,34+,35+,37-,38-,39+,40?/m0/s1	BLGKYYVFGMKTEZ-QVCIKPHISA-N	N-[(2S,3S)-1-(D-galactopyranosyloxy)-3-hydroxyoctadecan-2-yl]hexadecanamide	702.05720	Gal-16	C40H79NO8	D-galactosyl-N-palmitoylsphinganine		chebi:60451		pmid	831265;	;formula	C40H79NO8
chebi:70801				imidazol-1-ylacetic acid		OC(=O)Cn1ccnc1	1H-imidazol-1-ylacetic acid	126.11330	QAFBDRSXXHEXGB-UHFFFAOYSA-N	2-(imidazol-1-yl)acetic acid	C5H6N2O2	InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)		chebi:38307		hmdb	HMDB29736;	;pmid	22770225;	;formula	C5H6N2O2;	;reaxys	112120
chebi:76052				phenylalanine-d5		170.21990	C9H11NO2	(2,3,4,5,6-()H5)phenylalanine	[2H]c1c([2H])c([2H])c(CC(N)C(O)=O)c([2H])c1[2H]	2,3,4,5,6-pentadeuteriophenylalanine	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/i1D,2D,3D,4D,5D	COLNVLDHVKWLRT-RALIUCGRSA-N		chebi:83925		cas	56253-90-8;	;reaxys	3965122;	;formula	C9H11NO2
chebi:95594				1-[[(4R,5R)-8-(3-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea		C29H30F2N4O5S	584.636	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@@H](C)CO	InChI=1S/C29H30F2N4O5S/c1-18-15-35(19(2)17-36)41(38,39)28-10-7-22(21-6-4-5-20(11-21)14-32)12-26(28)40-27(18)16-34(3)29(37)33-25-13-23(30)8-9-24(25)31/h4-13,18-19,27,36H,15-17H2,1-3H3,(H,33,37)/t18-,19+,27+/m1/s1	KZMWOMHQUKXWRI-RYTUXRKISA-N				lincs	LSM-6973;	;formula	C29H30F2N4O5S
chebi:102882				2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		C29H32N4O5S	548.655	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)NCCC5=CC=NC=C5	InChI=1S/C29H32N4O5S/c1-33-24-6-5-21(16-27(34)31-13-10-19-8-11-30-12-9-19)38-26(24)18-37-25-7-4-20(15-23(25)29(33)36)32-28(35)17-22-3-2-14-39-22/h2-4,7-9,11-12,14-15,21,24,26H,5-6,10,13,16-18H2,1H3,(H,31,34)(H,32,35)/t21-,24+,26+/m0/s1	OJLJDVMGKDSXAU-BBVWWWHTSA-N				lincs	LSM-14228;	;formula	C29H32N4O5S
chebi:100273				LSM-11648		476.500	SQYOPUXXKNICGN-QQUTXWOLSA-N	InChI=1S/C26H25FN4O4/c1-2-28-24(33)22-18(14-32)21-13-30-20(23(22)31(21)26(35)19-5-3-4-12-29-19)11-10-17(25(30)34)15-6-8-16(27)9-7-15/h3-12,18,21-23,32H,2,13-14H2,1H3,(H,28,33)/t18-,21-,22+,23+/m1/s1	CCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)F)[C@@H]1N2C(=O)C5=CC=CC=N5)CO	C26H25FN4O4				lincs	LSM-11648;	;formula	C26H25FN4O4
chebi:115599				N'-[(5-methoxy-3-nitro-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-2-(1,2,4-triazol-1-yl)acetohydrazide		C12H12N6O5	320.261	COC1=CC(=CC(=CNNC(=O)CN2C=NC=N2)C1=O)[N+](=O)[O-]	InChI=1S/C12H12N6O5/c1-23-10-3-9(18(21)22)2-8(12(10)20)4-14-16-11(19)5-17-7-13-6-15-17/h2-4,6-7,14H,5H2,1H3,(H,16,19)	PKKUZHWVTBXEPU-UHFFFAOYSA-N				lincs	LSM-27056;	;formula	C12H12N6O5
chebi:57272				(1S,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate(2-)		QJYRAJSESKVEAE-SCZZXKLOSA-L	(1S,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate	O[C@@H]1C=CC=C([C@@H]1C([O-])=O)C(=O)CCC([O-])=O	C11H10O6	238.19350	InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10+/m1/s1		chebi:28965		formula	C11H10O6
chebi:60342				dipyrromethane cofactor(4-)		InChI=1S/C20H24N2O8/c1-10-13(6-19(27)28)12(3-5-18(25)26)16(22-10)8-15-14(7-20(29)30)11(9-21-15)2-4-17(23)24/h9,21-22H,2-8H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p-4	dipyrromethane	Cc1[nH]c(Cc2[nH]cc(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O	LCAXMKQKEYTFDM-UHFFFAOYSA-J	3,8-bis(carboxylatomethyl)-9-methyl-5,10-dihydrodipyrrin-2,7-dipropionate	dipyrromethane cofactor tetraanion	dipyrromethane cofactor tetracarboxylate	416.38140	C20H20N2O8	3,8-bis(carboxylatomethyl)-9-methyldipyrromethane-2,7-dipropionate		chebi:35754		formula	C20H20N2O8
chebi:60217				N-acetyl-Asp-N(6)-[lipoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu		C69H106N14O25S2	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCC1CCSS1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	N-acetyl-L-alpha-aspartyl-N(6)-[5-(1,2-dithiolan-3-yl)pentanoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid	WMAHEKVCPDZYKL-CEIRRGJESA-N	1595.78900	InChI=1S/C69H106N14O25S2/c1-8-36(4)57(82-68(106)58(38(6)84)83-59(97)37(5)73-60(98)42(76-65(103)48(33-55(95)96)74-39(7)85)19-14-15-30-71-50(87)20-13-12-18-41-29-31-109-110-41)66(104)72-34-51(88)75-47(32-40-16-10-9-11-17-40)64(102)78-45(23-27-53(91)92)63(101)81-56(35(2)3)67(105)79-43(21-25-49(70)86)61(99)77-44(22-26-52(89)90)62(100)80-46(69(107)108)24-28-54(93)94/h9-11,16-17,35-38,41-48,56-58,84H,8,12-15,18-34H2,1-7H3,(H2,70,86)(H,71,87)(H,72,104)(H,73,98)(H,74,85)(H,75,88)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,97)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,107,108)/t36-,37-,38+,41?,42-,43-,44-,45-,46-,47-,48-,56-,57-,58-/m0/s1		chebi:15841		formula	C69H106N14O25S2
chebi:65165				Man-1-2-Ins-1-P-Cer(t18:0/2-OH-26:0)(1-)		CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC	OLOYCUZQMOZKED-WTDNOUQUSA-M	C56H109NO18P	1115.43430	(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl phosphate	InChI=1S/C56H110NO18P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(60)55(69)57-41(45(61)42(59)37-35-33-31-29-27-16-14-12-10-8-6-4-2)40-72-76(70,71)75-54-51(67)49(65)48(64)50(66)53(54)74-56-52(68)47(63)46(62)44(39-58)73-56/h41-54,56,58-68H,3-40H2,1-2H3,(H,57,69)(H,70,71)/p-1/t41-,42?,43?,44+,45-,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1		chebi:64997		formula	C56H109NO18P
chebi:125044				(1S,5R)-N-cyclohexyl-7-[4-(4-fluorophenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide		C24H28FN3O	InChI=1S/C24H28FN3O/c25-19-12-10-17(11-13-19)16-6-8-18(9-7-16)23-21-14-28(15-22(23)27-21)24(29)26-20-4-2-1-3-5-20/h6-13,20-23,27H,1-5,14-15H2,(H,26,29)/t21-,22+,23?	KKQZKEDHPFGRLM-AIZNXBIQSA-N	393.498	C1CCC(CC1)NC(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)F				lincs	LSM-36506;	;formula	C24H28FN3O
chebi:103694				(2S)-2-[(4R,5R)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C24H38N2O4S/c1-5-13-25(4)16-23-18(2)15-26(19(3)17-27)31(28,29)24-12-11-21(14-22(24)30-23)20-9-7-6-8-10-20/h9,11-12,14,18-19,23,27H,5-8,10,13,15-17H2,1-4H3/t18-,19+,23+/m1/s1	GQEOHDGNFBZEER-MSYCTHLASA-N	450.637	C24H38N2O4S	CCCN(C)C[C@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CCCCC3)[C@@H](C)CO)C		chebi:35618		lincs	LSM-15038;	;formula	C24H38N2O4S
chebi:34106				1-Nitronaphthalene-7,8-oxide		JBECFHRNFSQXPM-UHFFFAOYSA-N	189.168	C10H7NO3	InChI=1S/C10H7NO3/c12-11(13)7-3-1-2-6-4-5-8-10(14-8)9(6)7/h1-5,8,10H	[O-][N+](=O)c1cccc2C=CC3OC3c12	1-Nitronaphthalene-7,8-oxide				kegg	C14802;	;formula	C10H7NO3
chebi:83991				imidothioate		CNSR3	[*]S\\C([*])=N/[*]	imidothioates		chebi:16385		formula	CNSR3
chebi:63942				ferrozine monosodium salt		3-(2-Pyridyl)-5,6-bis(4-sulfophenyl)-1,2,4-triazine, monosodium salt	Sodium (3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl)bis(benzene-4,4'-sulphonate)	C20H13N4NaO6S2	sodium 4-[3-pyridin-2-yl-5-(4-sulfophenyl)-1,2,4-triazin-6-yl]benzenesulfonate	hydrogen sodium 4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonate	ZGVNYCXXBQPDPQ-UHFFFAOYSA-M	Ferrozine sodium	InChI=1S/C20H14N4O6S2.Na/c25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17;/h1-12H,(H,25,26,27)(H,28,29,30);/q;+1/p-1	492.46000	Ferrozine sodium salt	[H+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)-c1nnc(nc1-c1ccc(cc1)S([O-])(=O)=O)-c1ccccn1				cas	69898-45-9;	;pmid	9400694;	;formula	C20H13N4NaO6S2
chebi:119220				LSM-30669		C32H36ClN3O5S	InChI=1S/C32H36ClN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(27-11-7-8-12-28(27)35(31)4)26-10-6-5-9-23(26)20-41-29(21)18-34(3)42(39,40)25-15-13-24(33)14-16-25/h5-16,21-22,29,37H,17-20H2,1-4H3/t21-,22+,29+/m0/s1	610.166	VJARKWPJXPJMID-DKGMKSHISA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:46867		lincs	LSM-30669;	;formula	C32H36ClN3O5S
chebi:96780				1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea		C28H43N7O4	541.687	HFDOIJULVRDPRU-AOJNWGRGSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)N=N2)[C@@H](C)CO	InChI=1S/C28H43N7O4/c1-21-16-35(22(2)19-36)27(37)8-7-15-34-17-24(30-31-34)20-39-26(21)18-32(3)28(38)29-23-9-11-25(12-10-23)33-13-5-4-6-14-33/h9-12,17,21-22,26,36H,4-8,13-16,18-20H2,1-3H3,(H,29,38)/t21-,22-,26+/m0/s1		chebi:24995		lincs	LSM-8159;	;formula	C28H43N7O4
chebi:108163				3,4-dihydro-2H-quinolin-1-yl-(4-propoxyphenyl)methanone		C19H21NO2	InChI=1S/C19H21NO2/c1-2-14-22-17-11-9-16(10-12-17)19(21)20-13-5-7-15-6-3-4-8-18(15)20/h3-4,6,8-12H,2,5,7,13-14H2,1H3	295.376	CCCOC1=CC=C(C=C1)C(=O)N2CCCC3=CC=CC=C32	LJAXEKPJRFAIDW-UHFFFAOYSA-N				lincs	LSM-19540;	;formula	C19H21NO2
chebi:115082				2-[[4-amino-2-(ethylamino)-5-thiazolyl]-phenylmethylidene]propanedinitrile		CCNC1=NC(=C(S1)C(=C(C#N)C#N)C2=CC=CC=C2)N	295.364	C15H13N5S	UPSVKSUEPUIPCI-UHFFFAOYSA-N	InChI=1S/C15H13N5S/c1-2-19-15-20-14(18)13(21-15)12(11(8-16)9-17)10-6-4-3-5-7-10/h3-7H,2,18H2,1H3,(H,19,20)				lincs	LSM-26544;	;formula	C15H13N5S
chebi:58766				4-O-phosphonato-D-erythronate(3-)		(2R,3R)-2,3-dihydroxy-4-(phosphononatooxy)butanoate	C4H6O8P	ZCZXOHUILRHRQJ-PWNYCUMCSA-K	4-O-phosphonato-D-erythronate	213.05940	4-phospho-D-erythronate	InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-,3-/m1/s1	O[C@H](COP([O-])([O-])=O)[C@@H](O)C([O-])=O		chebi:36059		beilstein	5566997;	;formula	C4H6O8P
chebi:17037		chebi:24201	chebi:5282	chebi:14292		geissoschizine		[H][C@@]12C[C@H](C(C=O)C(=O)OC)\\C(CN1CCc1c2[nH]c2ccccc12)=C/C	C21H24N2O3	methyl (19E)-16-formylcoryn-19-en-17-oate	Corynan-16-carboxylic acid, 16,17,19,20-tetradehydro-17-hydroxy-, methyl ester, (16E,19E)-	AUOFTPXWUVYOOQ-VJBMQPMPSA-N	Geissoschizine	352.42694	InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,12,16-17,19,22H,8-11H2,1-2H3/b13-3-/t16-,17?,19-/m0/s1		chebi:25248	chebi:17478		cas	439-66-7;	;kegg	C02151;	;formula	C21H24N2O3
chebi:38360				(2Z,4E)-hexa-2,4-dienoic acid		(2Z,4E)-hexa-2,4-dienoic acid	C6H8O2	(2Z,4E)-2,4-hexadienoic acid	WSWCOQWTEOXDQX-IAROGAJJSA-N	(2Z,4E)-SA	112.12652	C\\C=C\\C=C/C(O)=O	(2Z,4E)-sorbic acid	InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4-		chebi:35962		beilstein	1720452;	;pmid	11206806;	;formula	C6H8O2
chebi:130669				LSM-42218		377.437	CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4	InChI=1S/C22H23N3O3/c1-2-3-15-4-6-16(7-5-15)21-18-12-24(13-20(27)25(18)19(21)14-26)22(28)17-8-10-23-11-9-17/h2-11,18-19,21,26H,12-14H2,1H3/t18-,19-,21-/m0/s1	C22H23N3O3	BOAKHLQELDSFEV-ZJOUEHCJSA-N				lincs	LSM-42218;	;formula	C22H23N3O3
chebi:93070				N-(3-acetamidophenyl)-3-chlorobenzamide		XZMOBKLRYXTSSS-UHFFFAOYSA-N	288.729	C15H13ClN2O2	CC(=O)NC1=CC=CC(=C1)NC(=O)C2=CC(=CC=C2)Cl	InChI=1S/C15H13ClN2O2/c1-10(19)17-13-6-3-7-14(9-13)18-15(20)11-4-2-5-12(16)8-11/h2-9H,1H3,(H,17,19)(H,18,20)		chebi:22702		lincs	LSM-3361;	;formula	C15H13ClN2O2
chebi:103280				LSM-14624		458.529	JDXNLCPGROUHQS-PBASOCQRSA-N	C23H26N2O6S	CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3S(=O)(=O)C4=CC=CC(=C4)C)CN2C1=O)CO)C(=O)OC	InChI=1S/C23H26N2O6S/c1-4-6-15-9-10-18-21-20(23(28)31-3)17(13-26)19(12-24(18)22(15)27)25(21)32(29,30)16-8-5-7-14(2)11-16/h4-11,17,19-21,26H,12-13H2,1-3H3/t17-,19-,20+,21+/m1/s1		chebi:35358		lincs	LSM-14624;	;formula	C23H26N2O6S
chebi:80398				Protein N6-(octanoyl)lysine		CCCCCCCC(=O)N[*]	142.21870	C8H16NO				kegg	C16236;	;formula	C8H16NO
chebi:47273				5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)pyrazole-3-carboxamide		N=1NC(=C(C1C(=O)NCC)C2=CC=C(C=C2)OC)C3=CC(=C(C=C3O)O)Cl	HUNAOTXNHVALTN-UHFFFAOYSA-N	5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide	C19H18ClN3O4	InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23)	387.818		chebi:25235		drugbank	DB07495;	;pdbechem	BSM;	;pmid	15974572	21106457;	;formula	C19H18ClN3O4;	;reaxys	25647959
chebi:39075				3-(N-morpholino)propanesulfonate		208.25640	[O-]S(=O)(=O)CCCN1CCOCC1	DVLFYONBTKHTER-UHFFFAOYSA-M	3-morpholin-4-ylpropane-1-sulfonate	InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/p-1	C7H14NO4S				gmelin	2535461;	;formula	C7H14NO4S
chebi:109401				N-[(2-methyl-4-thiazolyl)methyl]-4-phenoxybenzenesulfonamide		OXTHLNRFVHLMQI-UHFFFAOYSA-N	CC1=NC(=CS1)CNS(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3	C17H16N2O3S2	InChI=1S/C17H16N2O3S2/c1-13-19-14(12-23-13)11-18-24(20,21)17-9-7-16(8-10-17)22-15-5-3-2-4-6-15/h2-10,12,18H,11H2,1H3	360.453		chebi:35618		lincs	LSM-20799;	;formula	C17H16N2O3S2
chebi:127693				[(1S)-2-[(3-chlorophenyl)methyl]-1'-ethylsulfonyl-7-methoxy-9-methyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		GOQJZKLLZQSRHQ-JOCHJYFZSA-N	InChI=1S/C25H30ClN3O4S/c1-4-34(31,32)29-15-25(16-29)14-28(12-17-6-5-7-18(26)10-17)22(13-30)24-23(25)20-9-8-19(33-3)11-21(20)27(24)2/h5-11,22,30H,4,12-16H2,1-3H3/t22-/m1/s1	C25H30ClN3O4S	CCS(=O)(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CC(=CC=C5)Cl	504.043				lincs	LSM-39250;	;formula	C25H30ClN3O4S
chebi:116177				N-(5-tert-butyl-2-phenyl-3-pyrazolyl)-2-[(6-methyl-1H-benzimidazol-2-yl)thio]acetamide		InChI=1S/C23H25N5OS/c1-15-10-11-17-18(12-15)25-22(24-17)30-14-21(29)26-20-13-19(23(2,3)4)27-28(20)16-8-6-5-7-9-16/h5-13H,14H2,1-4H3,(H,24,25)(H,26,29)	XDRIWAKGXCNRQY-UHFFFAOYSA-N	CC1=CC2=C(C=C1)N=C(N2)SCC(=O)NC3=CC(=NN3C4=CC=CC=C4)C(C)(C)C	419.544	C23H25N5OS				lincs	LSM-27633;	;formula	C23H25N5OS
chebi:128577				(2R,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[2-(4-morpholinyl)-1-oxoethyl]-2-azetidinecarbonitrile		395.496	InChI=1S/C23H29N3O3/c24-14-20-23(19-8-6-18(7-9-19)17-4-2-1-3-5-17)21(16-27)26(20)22(28)15-25-10-12-29-13-11-25/h4,6-9,20-21,23,27H,1-3,5,10-13,15-16H2/t20-,21-,23-/m0/s1	C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@H]3C#N)C(=O)CN4CCOCC4)CO	FZARLNUCAVCJAO-FUDKSRODSA-N	C23H29N3O3				lincs	LSM-40131;	;formula	C23H29N3O3
chebi:102124				3-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		479.567	FAXXRWNSKSYYIM-PONJGIIJSA-N	InChI=1S/C23H30FN3O5S/c1-15-12-25-16(2)14-32-21-9-8-18(11-20(21)23(28)27(3)13-22(15)31-4)26-33(29,30)19-7-5-6-17(24)10-19/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16-,22+/m0/s1	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C	C23H30FN3O5S		chebi:24995		lincs	LSM-13484;	;formula	C23H30FN3O5S
chebi:68450				beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	Nacetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosyl-(1->4)-N-acetyl-D-glucose	1723.59220	C66H110N6O46	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	GalNAcbeta1-4GlcNAcbeta1-2Manalpha1-3(GalNAcbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAc	YKZSVLXVPPCXHV-SKWMGFDDSA-N	GalNAcb1-4GlcNAcb1-2Mana1-6(GalNAcb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAc	beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc	InChI=1S/C66H110N6O46/c1-16(81)67-31-44(94)51(26(11-77)103-58(31)101)112-61-34(70-19(4)84)47(97)54(29(14-80)108-61)115-64-50(100)55(116-66-57(49(99)40(90)25(10-76)107-66)118-63-36(72-21(6)86)46(96)53(28(13-79)110-63)114-60-33(69-18(3)83)43(93)38(88)23(8-74)105-60)41(91)30(111-64)15-102-65-56(48(98)39(89)24(9-75)106-65)117-62-35(71-20(5)85)45(95)52(27(12-78)109-62)113-59-32(68-17(2)82)42(92)37(87)22(7-73)104-59/h22-66,73-80,87-101H,7-15H2,1-6H3,(H,67,81)(H,68,82)(H,69,83)(H,70,84)(H,71,85)(H,72,86)/t22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49+,50+,51-,52-,53-,54-,55+,56+,57+,58-,59+,60+,61+,62+,63+,64+,65+,66-/m1/s1				pmid	19443021	25568069;	;formula	C66H110N6O46
chebi:106611				N-[(4R,7R,8R)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C28H38FN3O4	UBWMIYXJQVYFAA-KYTVRQNUSA-N	499.618	InChI=1S/C28H38FN3O4/c1-6-9-27(33)30-22-12-13-25-23(14-22)28(34)31(4)17-26(35-5)19(2)15-32(20(3)18-36-25)16-21-10-7-8-11-24(21)29/h7-8,10-14,19-20,26H,6,9,15-18H2,1-5H3,(H,30,33)/t19-,20-,26+/m1/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C		chebi:24995		lincs	LSM-17969;	;formula	C28H38FN3O4
chebi:123409				N-(2-furanylmethyl)-5-methyl-4-phenyl-3-thiophenecarboxamide		C17H15NO2S	InChI=1S/C17H15NO2S/c1-12-16(13-6-3-2-4-7-13)15(11-21-12)17(19)18-10-14-8-5-9-20-14/h2-9,11H,10H2,1H3,(H,18,19)	JQEFTCJFMFNWAJ-UHFFFAOYSA-N	CC1=C(C(=CS1)C(=O)NCC2=CC=CO2)C3=CC=CC=C3	297.373				lincs	LSM-34851;	;formula	C17H15NO2S
chebi:116203				2-furancarboxylic acid [4-[(3-methyl-4-oxo-2-sulfanylidene-5-thiazolidinylidene)methyl]phenyl] ester		InChI=1S/C16H11NO4S2/c1-17-14(18)13(23-16(17)22)9-10-4-6-11(7-5-10)21-15(19)12-3-2-8-20-12/h2-9H,1H3	C16H11NO4S2	CBAFQPVCJDQMPM-UHFFFAOYSA-N	345.396	CN1C(=O)C(=CC2=CC=C(C=C2)OC(=O)C3=CC=CO3)SC1=S		chebi:36054		lincs	LSM-27659;	;formula	C16H11NO4S2
chebi:124931				(4R)-2-[(5-hydroxy-1H-indol-3-yl)methyl]-4-thiazolidinecarboxylic acid		C13H14N2O3S	C1[C@H](NC(S1)CC2=CNC3=C2C=C(C=C3)O)C(=O)O	278.328	DFSPELNJAJEWOM-PXYINDEMSA-N	InChI=1S/C13H14N2O3S/c16-8-1-2-10-9(4-8)7(5-14-10)3-12-15-11(6-19-12)13(17)18/h1-2,4-5,11-12,14-16H,3,6H2,(H,17,18)/t11-,12?/m0/s1				lincs	LSM-36388;	;formula	C13H14N2O3S
chebi:94818				LSM-6025		C43H69NO12	InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1	ZDQSOHOQTUFQEM-IXLPKJJWSA-N	CC[C@@H]1C=C(C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)C(=C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)O)C)OC)OC)C)C	792.009		chebi:24995	chebi:25106		lincs	LSM-6025;	;formula	C43H69NO12
chebi:117103				3-[(2-propoxyphenyl)methyl]-1,3-benzoxazol-2-one		CCCOC1=CC=CC=C1CN2C3=CC=CC=C3OC2=O	C17H17NO3	LXCSCBRELHFMMF-UHFFFAOYSA-N	InChI=1S/C17H17NO3/c1-2-11-20-15-9-5-3-7-13(15)12-18-14-8-4-6-10-16(14)21-17(18)19/h3-10H,2,11-12H2,1H3	283.322				lincs	LSM-28550;	;formula	C17H17NO3
chebi:126944				[(1R)-1'-(cyclopropylmethyl)-7-methoxy-9-methyl-2-(phenylmethyl)-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C29H37N3O2	DAFHQSDERJEGLI-SANMLTNESA-N	459.624	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)CC5CC5)CC6=CC=CC=C6)CO	InChI=1S/C29H37N3O2/c1-30-25-16-23(34-2)10-11-24(25)27-28(30)26(19-33)32(18-21-6-4-3-5-7-21)20-29(27)12-14-31(15-13-29)17-22-8-9-22/h3-7,10-11,16,22,26,33H,8-9,12-15,17-20H2,1-2H3/t26-/m0/s1				lincs	LSM-38507;	;formula	C29H37N3O2
chebi:62318				D-lyxose		D-lyxoses		chebi:25097		
chebi:73390		chebi:34933		promegestone		promegestonum	[H][C@@]12CCC3=CC(=O)CCC3=C1CC[C@@]1(C)[C@@]2([H])CC[C@]1(C)C(=O)CC	17alpha-methyl-17-propionylestra-4,9-dien-3-one	promegestona	C22H30O2	promegestone	QFFCYTLOTYIJMR-XMGTWHOFSA-N	InChI=1S/C22H30O2/c1-4-20(24)22(3)12-10-19-18-7-5-14-13-15(23)6-8-16(14)17(18)9-11-21(19,22)2/h13,18-19H,4-12H2,1-3H3/t18-,19+,21+,22-/m1/s1	RU5020	326.47240	17,21-dimethyl-19-norpregna-4,9(10)-diene-3,20-dione	R 5020	(17beta)-17-methyl-17-propionylestra-4,9-dien-3-one		chebi:36885	chebi:47909		wikipedia	Promegestone;	;kegg	D08431	C14208;	;formula	C22H30O2;	;cas	34184-77-5;	;pmid	21228216	19962254	18979300	570871	23597562	885117	3386236	7979190	1563574	9749835	6169181	19429233	3748873	7647331	19250196	23466250;	;reaxys	5104746
chebi:127646				3-cyclohexyl-1-[[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC4CCCCC4	719.835	InChI=1S/C37H52F3N5O6/c1-24-21-45(25(2)23-46)34(47)31-20-30(42-35(48)41-29-15-13-27(14-16-29)37(38,39)40)17-18-32(31)51-26(3)10-8-9-19-50-33(24)22-44(4)36(49)43-28-11-6-5-7-12-28/h13-18,20,24-26,28,33,46H,5-12,19,21-23H2,1-4H3,(H,43,49)(H2,41,42,48)/t24-,25-,26-,33-/m1/s1	MJLMJXYCUJDZRA-BWDKEVCWSA-N	C37H52F3N5O6		chebi:24995		lincs	LSM-39203;	;formula	C37H52F3N5O6
chebi:116903				N-(1-adamantyl)-2-[(1-methyl-2-imidazolyl)thio]acetamide		C16H23N3OS	OLWJJCVFMLQOBB-UHFFFAOYSA-N	InChI=1S/C16H23N3OS/c1-19-3-2-17-15(19)21-10-14(20)18-16-7-11-4-12(8-16)6-13(5-11)9-16/h2-3,11-13H,4-10H2,1H3,(H,18,20)	CN1C=CN=C1SCC(=O)NC23CC4CC(C2)CC(C4)C3	305.440		chebi:35683		lincs	LSM-28354;	;formula	C16H23N3OS
chebi:114234				N1-butan-2-yl-N4-[2-(3,4-dimethoxyphenyl)ethyl]-N4-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide		CCC(C)NS(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)N(CCC2=CC(=C(C=C2)OC)OC)CC3=CC=CS3	C25H32N2O6S3	InChI=1S/C25H32N2O6S3/c1-5-19(2)26-35(28,29)22-9-11-23(12-10-22)36(30,31)27(18-21-7-6-16-34-21)15-14-20-8-13-24(32-3)25(17-20)33-4/h6-13,16-17,19,26H,5,14-15,18H2,1-4H3	552.731	STGROPKKZNMECS-UHFFFAOYSA-N		chebi:35358		lincs	LSM-25695;	;formula	C25H32N2O6S3
chebi:76347				trans-2-decenedioyl-CoA(5-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CCCCCCC([O-])=O	JHQDYQPTIXKJBS-KWJGNTRJSA-I	944.71100	InChI=1S/C31H50N7O19P3S/c1-31(2,26(44)29(45)34-12-11-20(39)33-13-14-61-22(42)10-8-6-4-3-5-7-9-21(40)41)16-54-60(51,52)57-59(49,50)53-15-19-25(56-58(46,47)48)24(43)30(55-19)38-18-37-23-27(32)35-17-36-28(23)38/h8,10,17-19,24-26,30,43-44H,3-7,9,11-16H2,1-2H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/b10-8+/t19-,24-,25-,26+,30-/m1/s1	C31H45N7O19P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-9-carboxylatonon-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	(2E)-decenedioyl-CoA				formula	C31H45N7O19P3S
chebi:126132				LSM-37699		InChI=1S/C29H35N3O5/c1-31-15-14-23-12-13-25(35-3)26(37-23)19-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23+,25+,26+/m1/s1	CN1CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	PPQNLGLVWDESKN-IWOFBJJHSA-N	505.606	C29H35N3O5		chebi:24995		lincs	LSM-37699;	;formula	C29H35N3O5
chebi:115107				1-(3-amino-2-benzofuranyl)-2-(1,3,3-trimethyl-2-indolylidene)ethanone		CC1(C2=CC=CC=C2N(C1=CC(=O)C3=C(C4=CC=CC=C4O3)N)C)C	InChI=1S/C21H20N2O2/c1-21(2)14-9-5-6-10-15(14)23(3)18(21)12-16(24)20-19(22)13-8-4-7-11-17(13)25-20/h4-12H,22H2,1-3H3	C21H20N2O2	332.396	GTGGBHFTZAOINR-UHFFFAOYSA-N				lincs	LSM-26568;	;formula	C21H20N2O2
chebi:27894		chebi:5455	chebi:24357		glycerone sulfate		ZHFQGMZFDJMJMH-UHFFFAOYSA-N	170.14214	C3H6O6S	InChI=1S/C3H6O6S/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H,6,7,8)	Dihydroxyacetone sulfate	OCC(=O)COS(O)(=O)=O	dihydroxyacetone monosulfate	3-hydroxy-2-oxopropyl hydrogen sulfate	Glycerone sulfate		chebi:35724		beilstein	4390269;	;kegg	C02543;	;formula	C3H6O6S
chebi:51147				pramipexole hydrochloride		APVQOOKHDZVJEX-QTPLPEIMSA-N	C10H21Cl2N3OS	(S)-2-Amino-4,5,6,7-tetrahydro-6-(propylamino)benzothiazole dihydrochloride monohydrate	O.Cl.Cl.CCCN[C@H]1CCc2nc(N)sc2C1	InChI=1S/C10H17N3S.2ClH.H2O/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H;1H2/t7-;;;/m0.../s1	Pramipexole dihydrochloride monohydrate	302.26400	(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine dihydrochloride hydrate				kegg	D00559;	;formula	C10H21Cl2N3OS;	;patent	WO2008104847	US2010063116	WO2008052953;	;cas	191217-81-9;	;drugbank	DB00413;	;pmid	20655682	16580170;	;reaxys	14116907
chebi:52447				tetrahydrodictyopterin		241.24710	D-threo-tetrahydrobiopterin	DH4	FNKQXYHWGSIFBK-UNEIAVTISA-N	C9H15N5O3	C[C@@H](O)[C@H](O)C1CNc2nc(N)[nH]c(=O)c2N1	2-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one	InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4?,6+/m1/s1		chebi:15372		formula	C9H15N5O3
chebi:84402				1-palmitoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol		C39H70O5	DG(16:0/20:3(8Z,11Z,14Z)/0:0)[iso2]	1-hexadecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol	618.97010	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\\C=C/C\\C=C/C\\C=C/CCCCC	InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,37,40H,3-10,12,14-16,19,21,23-36H2,1-2H3/b13-11-,18-17-,22-20-/t37-/m0/s1	XYIQDUUJTXPBFG-JKUSIIDJSA-N	DG(16:0/20:3/0:0)	(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate		chebi:17815		formula	C39H70O5;	;lipid_maps_instance	LMGL02010062
chebi:114249				sodium dihydrogenphosphate monohydrate		137.992	H4NaO5P	P(=O)(O)([O-])O.[Na+].O	Sodium phosphate monohydrate	Sodium phosphate monobasic monohydrate	sodium dihydrogen phosphate--water (1/1)	Monosodium phosphate monohydrate	Sodium dihydrogen phosphate monohydrate	BBMHARZCALWXSL-UHFFFAOYSA-M	InChI=1S/Na.H3O4P.H2O/c;1-5(2,3)4;/h;(H3,1,2,3,4);1H2/q+1;;/p-1				cas	10049-21-5;	;wikipedia	Monosodium phosphate;	;reaxys	13277628;	;formula	H4NaO5P
chebi:87663				pararosaniline		Pararosaniline chloride	magenta 0	C.I. 42500	4,4'-(4-Iminocyclohexa-2,5-dienylidenemethylene)dianiline hydrochloride	InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H	basic fuchsin	323.820	Parafuchsine	p-Rosaniline hydrochloride	C=1C(=CC=C(C1)N)C(=C2C=CC(=N)C=C2)C=3C=CC(=CC3)N.Cl	basic red 9	C19H18ClN3	Paraosaniline hydrochloride	C.I. Basic Red 9	Basic parafuchsine	Parafuchsin	JUQPZRLQQYSMEQ-UHFFFAOYSA-N	p-rosaniline	CI Basic Red 9, monohydrochloride	4,4'-[(4-iminocyclohexa-2,5-dien-1-ylidene)methanediyl]dianiline hydrochloride	4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-iminium chloride	CI 42500	CI Basic Red 9				cas	569-61-9;	;wikipedia	Pararosaniline;	;reaxys	8459648;	;formula	C19H18ClN3;	;pmid	25603457
chebi:28276		chebi:18780	chebi:419		(S)-3-hydroxyhexanoyl-CoA		881.67780	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyhexanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(S)-3-hydroxycaproyl-coenzyme A	(S)-Hydroxyhexanoyl-CoA	(S)-3-Hydroxyhexanoyl-CoA	(S)-3-hydroxycaproyl-CoA	CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16+,20+,21+,22-,26+/m0/s1	3-hydroxyhexanoyl-coenzyme A	C27H46N7O18P3S	VAAHKRMGOFIORX-IKTBLOROSA-N		chebi:61902		kegg	C05268;	;formula	C27H46N7O18P3S;	;lipid_maps_instance	LMFA07050017
chebi:68330				gallocatechin		(2R*,3S*)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol	306.26750	InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1	gallocatechol	Gallocatechol	rel-(2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol	C15H14O7	O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1	XMOCLSLCDHWDHP-SWLSCSKDSA-N	(2R*,3S*)- 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3,5,7-triol		chebi:71224		wikipedia	Gallocatechol;	;kegg	C12127;	;formula	C15H14O7;	;cas	1617-55-6	970-73-0;	;pmid	21192716;	;knapsack	C00008817;	;reaxys	8867302
chebi:83290				N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide		L-gamma-glutamyl-3-({4-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl}sulfinyl)-L-alanine	C17H27N5O8S	InChI=1S/C17H27N5O8S/c1-22(2,3)12(16(28)29)6-9-7-19-17(20-9)31(30)8-11(15(26)27)21-13(23)5-4-10(18)14(24)25/h7,10-12H,4-6,8,18H2,1-3H3,(H4-,19,20,21,23,24,25,26,27,28,29)/t10-,11-,12-,31?/m0/s1	461.49000	C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)S(=O)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O)C([O-])=O	SJHLSLUUWIBQNS-TYLCEOGASA-N		chebi:46761		reaxys	24604970;	;formula	C17H27N5O8S;	;metacyc	CPD-15279
chebi:102695				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		InChI=1S/C20H28N2O6/c1-3-6-21-18(24)9-13-8-15-14-7-12(22-19(25)11-26-2)4-5-16(14)28-20(15)17(10-23)27-13/h4-5,7,13,15,17,20,23H,3,6,8-11H2,1-2H3,(H,21,24)(H,22,25)/t13-,15+,17+,20-/m1/s1	CCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)COC	392.447	C20H28N2O6	ZWJVDCAUIXXXGX-GKTLAZJLSA-N				lincs	LSM-14042;	;formula	C20H28N2O6
chebi:110900				1-(4-fluorophenyl)-3-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C29H41FN4O5	544.659	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CNC	InChI=1S/C29H41FN4O5/c1-19-17-34(20(2)18-35)28(36)25-15-24(33-29(37)32-23-10-8-22(30)9-11-23)12-13-26(25)39-21(3)7-5-6-14-38-27(19)16-31-4/h8-13,15,19-21,27,31,35H,5-7,14,16-18H2,1-4H3,(H2,32,33,37)/t19-,20-,21-,27+/m1/s1	QNMRQELCDYNENZ-CVWKGPCHSA-N		chebi:24995		lincs	LSM-22344;	;formula	C29H41FN4O5
chebi:88197				Chrome fast yellow 8GL		C19H10N2Na2O8S	472.338	Chrome luxine yellow 5G	C.I. 56210	disodium 5-(6-amino-1,3-dioxo-5-sulfonato-1H-benzo[de]isoquinolin-2(3H)-yl)-2-hydroxybenzoate	InChI=1S/C19H12N2O8S.2Na/c20-16-9-2-1-3-10-15(9)12(7-14(16)30(27,28)29)18(24)21(17(10)23)8-4-5-13(22)11(6-8)19(25)26;;/h1-7,22H,20H2,(H,25,26)(H,27,28,29);;/q;2*+1/p-2	C1=2C(=C(C=C3C(N(C(C(=CC=C1)C23)=O)C=4C=CC(=C(C4)C(=O)[O-])O)=O)S([O-])(=O)=O)N.[Na+].[Na+]	Luxine pure yellow 6G	SQOPFBRXWVNBMF-UHFFFAOYSA-L	Mordant yellow 33				formula	C19H10N2Na2O8S
chebi:65890				evolvoid A		InChI=1S/C19H28O10/c1-18(26,10-21)16(24)9-28-17(25)6-4-12-3-5-14(13(22)7-12)29-11-19(2,27)15(23)8-20/h3-7,15-16,20-24,26-27H,8-11H2,1-2H3/b6-4+/t15-,16+,18+,19-/m1/s1	C19H28O10	416.41960	C[C@](O)(CO)[C@@H](O)COC(=O)\\C=C\\c1ccc(OC[C@@](C)(O)[C@H](O)CO)c(O)c1	(2S,3S)-2,3,4-trihydroxy-3-methylbutyl (2E)-3-(3-hydroxy-4-{[(2R,3R)-2,3,4-trihydroxy-2-methylbutyl]oxy}phenyl)prop-2-enoate	GTNFLOUXEFGGSM-BSVFCNQSSA-N	2,3,4-trihydroxy-3-methylbutyl-3-[3-hydroxy-4-(2,3,4-trihydroxy-2-methyl-butoxy)-phenyl]-2-propenoate		chebi:36087		reaxys	11171004;	;formula	C19H28O10;	;pmid	17473466
chebi:78274		chebi:5045		ferruginol		8,11,13-abietatrien-12-ol	286.45160	C20H30O	abieta-8,11,13-trien-12-ol	InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1	12-hydroxyabieta-8,11,13-triene	CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O	ferruginol	QXNWVJOHUAQHLM-AZUAARDMSA-N				wikipedia	Ferruginol;	;kegg	C09092;	;formula	C20H30O;	;cas	514-62-5;	;reaxys	5275000;	;pmid	24690774	16202980	24710900	18294971	24651372	23812755	18237473	24417091;	;knapsack	C00003426;	;metacyc	CPD-16534
chebi:4918				O-methyleugenol		O-Methyleugenol	InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3	Methyl eugenol	Methyleugenol	COc1ccc(CC=C)cc1OC	C11H14O2	178.22766	1,2-Dimethoxy-4-(2-propenyl)benzene	1,2-dimethoxy-4-(prop-2-en-1-yl)benzene	Eugenol methyl ether	ZYEMGPIYFIJGTP-UHFFFAOYSA-N				cas	93-15-2;	;kegg	C10454;	;knapsack	C00002741;	;formula	C11H14O2
chebi:38465				butocarboxim		CNC(=O)O\\N=C(\\C)C(C)SC	C7H14N2O2S	Afiline	190.26434	N-(methylcarbamoyloxy)-3-(methylsulfanyl)butan-2-imine	3-(Methylthio)-2-butanone O-((methylamino)carbonyl)oxime	(2E)-2-(([(Methylamino)carbonyl]oxy)imino)-3-(methylsulfanyl)butane	3-(Methylthio)-2-butanone O-(methylcarbamoyl)oxime	SFNPDDSJBGRXLW-UITAMQMPSA-N	InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5-	Butocarboxime		chebi:23003		beilstein	2087348;	;cas	34681-10-2;	;kegg	C18645;	;formula	C7H14N2O2S
chebi:84511				2-all-trans-decaprenylphenol		2-all-trans-decaprenylphenol	ITHUBQNZOUHCMG-GBBROCKZSA-N	2-decaprenylphenol	2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]phenol	775.28140	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1ccccc1O	C56H86O	InChI=1S/C56H86O/c1-45(2)23-14-24-46(3)25-15-26-47(4)27-16-28-48(5)29-17-30-49(6)31-18-32-50(7)33-19-34-51(8)35-20-36-52(9)37-21-38-53(10)39-22-40-54(11)43-44-55-41-12-13-42-56(55)57/h12-13,23,25,27,29,31,33,35,37,39,41-43,57H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+		chebi:1269		metacyc	CPD-9862;	;formula	C56H86O;	;reaxys	2572986
chebi:87116				7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate		7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate	C20H12N2O7S2	acid red 44(2-)	InChI=1S/C20H14N2O7S2/c23-17-9-8-13-10-14(30(24,25)26)11-18(31(27,28)29)19(13)20(17)22-21-16-7-3-5-12-4-1-2-6-15(12)16/h1-11,23H,(H,24,25,26)(H,27,28,29)/p-2	Oc1ccc2cc(cc(c2c1N=Nc1cccc2ccccc12)S([O-])(=O)=O)S([O-])(=O)=O	HOQKGCIZHZIZQS-UHFFFAOYSA-L	456.45000		chebi:33554		formula	C20H12N2O7S2
chebi:70043				rel-(R)-1-((8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)ethyl acetate		PDVBJOFBNYIZJE-KZJFZMNRSA-N	356.49840	InChI=1S/C23H32O3/c1-14(26-15(2)24)19-7-8-20-18-6-5-16-13-17(25)9-11-22(16,3)21(18)10-12-23(19,20)4/h9,11,13-14,18-21H,5-8,10,12H2,1-4H3/t14-,18+,19-,20+,21+,22+,23-/m1/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@H](C)OC(C)=O	C23H32O3				pmid	21235217;	;formula	C23H32O3
chebi:127229				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO	RFGPXVMTNFVDAR-MWXNICTNSA-N	661.789	C31H39N3O9S2	InChI=1S/C31H39N3O9S2/c1-21-18-34(22(2)20-35)31(36)17-23-16-24(32-44(37,38)27-11-7-25(41-4)8-12-27)6-15-29(23)43-30(21)19-33(3)45(39,40)28-13-9-26(42-5)10-14-28/h6-16,21-22,30,32,35H,17-20H2,1-5H3/t21-,22-,30+/m0/s1		chebi:35358		lincs	LSM-38789;	;formula	C31H39N3O9S2
chebi:67121				nitroxoline		5-Nitrox	5NOK	5-Nitro-8-hydroxyquinoline	nitroxolinum	RJIWZDNTCBHXAL-UHFFFAOYSA-N	190.15550	nitroxolina	C9H6N2O3	5-Nitro-8-oxyquinoline	5-Nitro-8-quinolinol	8-Hydroxy-5-nitroquinoline	Oc1ccc([N+]([O-])=O)c2cccnc12	InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H	5-NOK	5-nitroquinolin-8-ol				wikipedia	Nitroxoline;	;pdbechem	HNQ;	;kegg	D07245;	;chemspider	13863774;	;formula	C9H6N2O3;	;cas	4008-48-4;	;drugbank	DB01422;	;pmid	21598397	2571967	22391578	1650428	7251741	3043342	3302880	3543811	19530075	21899946	20833114	6771105	21088277	3309833
chebi:95899				N-[[(2S,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(2-pyridinyl)acetamide		ZMBSZSRZHSICHB-OSWQYVSFSA-N	C28H31FN4O4	506.570	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)F)O[C@@H]1CN(C)C(=O)CC4=CC=CC=N4)[C@H](C)CO	InChI=1S/C28H31FN4O4/c1-18-15-33(19(2)17-34)28(36)24-12-21(20-7-9-22(29)10-8-20)14-31-27(24)37-25(18)16-32(3)26(35)13-23-6-4-5-11-30-23/h4-12,14,18-19,25,34H,13,15-17H2,1-3H3/t18-,19+,25+/m0/s1				lincs	LSM-7278;	;formula	C28H31FN4O4
chebi:89059				Dihydro-2(3H)-thiophenone		4-Butyrothiolactone	Tetrahydro-2-Thiophenone	Thiolan-2-one	InChI=1S/C4H6OS/c5-4-2-1-3-6-4/h1-3H2	KMSNYNIWEORQDJ-UHFFFAOYSA-N	Dihydro-2(3H)-Thiophenone	C4H6OS	Thiacyclopentanone-2	4-Mercaptobutanoic acid g-thiolactone	laquo gammaRaquo -thiobutyrolactone	Thiacyclopentan-2-one	gamma-Thiobutyrolactone	2-Oxothiolane	4-Thiobutyrolactone	2-Thiolanone	g-Thiobutyrolactone	C1CC(=O)SC1	Dihydro-2-(3H)-thiophenone	Tetrahydro-2-thiophenone	102.156	thiolan-2-one				cas	1003-10-7;	;hmdb	HMDB31253;	;pmid	17314143;	;formula	C4H6OS
chebi:69169				trigoheterin A, (rel)-		PIAAJFVSOYDPBR-VAVGOPECSA-N	[H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(=O)c5ccccc5)[C@@](C)(C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(=O)c1ccccc1)[C@](OC(C)=O)([C@@H]2OC(C)=O)C(C)=C)OC(C)=O)[C@@H]3OC(C)=O	834.85820	C44H50O16	InChI=1S/C44H50O16/c1-22(2)43(59-28(8)49)33(56-36(50)29-17-13-11-14-18-29)23(3)42(52)31-21-40(9,58-27(7)48)38(57-37(51)30-19-15-12-16-20-30)44(31)39(55-26(6)47)41(10,60-44)34(53-24(4)45)32(42)35(43)54-25(5)46/h11-20,23,31-35,38-39,52H,1,21H2,2-10H3/t23-,31+,32+,33+,34+,35-,38+,39-,40-,41-,42+,43+,44-/m1/s1				pmid	22122667;	;formula	C44H50O16
chebi:121481				N-tert-butyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]-N-(phenylmethyl)acetamide		C23H27N3O4S	441.545	InChI=1S/C23H27N3O4S/c1-23(2,3)26(14-16-9-7-6-8-10-16)20(27)15-31-22-25-24-21(30-22)17-11-18(28-4)13-19(12-17)29-5/h6-13H,14-15H2,1-5H3	FPSXUFWBKQYDAA-UHFFFAOYSA-N	CC(C)(C)N(CC1=CC=CC=C1)C(=O)CSC2=NN=C(O2)C3=CC(=CC(=C3)OC)OC		chebi:51681		lincs	LSM-32924;	;formula	C23H27N3O4S
chebi:4661				Diterpenoid SP-II		336.466	C20H32O4	InChI=1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-,19+,20+/m1/s1	C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3)C(O)=O	Diterpenoid SP-II	MRBLTWPEPGRXQN-INIPNLRTSA-N				cas	3301-61-9;	;kegg	C09087;	;knapsack	C00003423;	;formula	C20H32O4
chebi:102288				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		509.552	InChI=1S/C27H31N3O7/c1-29-6-8-30(9-7-29)25(32)13-18-12-20-19-11-17(3-5-21(19)37-26(20)24(14-31)36-18)28-27(33)16-2-4-22-23(10-16)35-15-34-22/h2-5,10-11,18,20,24,26,31H,6-9,12-15H2,1H3,(H,28,33)/t18-,20-,24+,26+/m1/s1	CN1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	C27H31N3O7	WXTNJIBEBHTDAA-ODQDCYGBSA-N				lincs	LSM-13641;	;formula	C27H31N3O7
chebi:2560				Aldophosphamide		QMGUSPDJTPDFSF-UHFFFAOYSA-N	277.086	NP(=O)(OCCC=O)N(CCCl)CCCl	InChI=1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(10,13)14-7-1-6-12/h6H,1-5,7H2,(H2,10,13)	C7H15Cl2N2O3P	Aldophosphamide				cas	35144-64-0;	;kegg	C07645;	;formula	C7H15Cl2N2O3P
chebi:84805				UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioic acid		QUHLBZKCGUXHGP-BHBBPGSKSA-N	UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid	C35H55N7O26P2	InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/t13-,14+,16+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,34+/m0/s1	1051.79000	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O)C(O)=O		chebi:28639		kegg	C04877;	;metacyc	UDP-AAGM-DIAMINOHEPTANEDIOATE;	;formula	C35H55N7O26P2;	;reaxys	21524218
chebi:128723				(2R,3R,4S)-2-(hydroxymethyl)-4-[[(2-methoxy-1-oxoethyl)-propan-2-ylamino]methyl]-3-phenyl-N-propan-2-yl-1-azetidinecarboxamide		391.505	C21H33N3O4	CDHSATIWZFUFBS-WSTZPKSXSA-N	CC(C)NC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CN(C(C)C)C(=O)COC	InChI=1S/C21H33N3O4/c1-14(2)22-21(27)24-17(11-23(15(3)4)19(26)13-28-5)20(18(24)12-25)16-9-7-6-8-10-16/h6-10,14-15,17-18,20,25H,11-13H2,1-5H3,(H,22,27)/t17-,18+,20-/m1/s1				lincs	LSM-40277;	;formula	C21H33N3O4
chebi:34399				4-Chloronitrobenzene		4-Chloronitrobenzene	1-Chloro-4-nitrobenzene	C6H4ClNO2	157.555	CZGCEKJOLUNIFY-UHFFFAOYSA-N	InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H	[O-][N+](=O)c1ccc(Cl)cc1				cas	100-00-5;	;kegg	C14456;	;formula	C6H4ClNO2
chebi:118459				1-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-cyclohexylurea		DFLSSFAMCLDBJA-DFQSSKMNSA-N	C1CCC(CC1)NC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCNS(=O)(=O)C3=CC=C(C=C3)Cl	C21H32ClN3O5S	474.016	InChI=1S/C21H32ClN3O5S/c22-15-6-9-18(10-7-15)31(28,29)23-13-12-17-8-11-19(20(14-26)30-17)25-21(27)24-16-4-2-1-3-5-16/h6-7,9-10,16-17,19-20,23,26H,1-5,8,11-14H2,(H2,24,25,27)/t17-,19+,20+/m0/s1				lincs	LSM-29908;	;formula	C21H32ClN3O5S
chebi:109377				5-[3-(2-fluorophenyl)-1-oxoprop-2-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid methyl ester		InChI=1S/C17H16FNO3/c1-10-15(17(21)22-3)11(2)19-16(10)14(20)9-8-12-6-4-5-7-13(12)18/h4-9,19H,1-3H3	C17H16FNO3	CC1=C(NC(=C1C(=O)OC)C)C(=O)C=CC2=CC=CC=C2F	IQXVSXSWELSBKG-UHFFFAOYSA-N	301.313				lincs	LSM-20775;	;formula	C17H16FNO3
chebi:42903				(4R,5R)-5-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one		DIRIFWIKLRTNMB-DYVFJYSZSA-N	[H]N([H])[C@@]1([H])C([H])([H])N(C(=O)C([H])([H])[C@]1([H])c1c([H])c(F)c(F)c([H])c1F)C([H])([H])C([H])([H])c1c([H])c([H])c2OC([H])([H])Oc2c1[H]	(4R,5R)-5-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one	(4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE	C20H19F3N2O3	InChI=1S/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/t13-,17+/m1/s1	392.37175				pdbechem	GGO;	;formula	C20H19F3N2O3
chebi:114259				2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetic acid (7-bromo-4-oxo-2-pyrido[1,2-a]pyrimidinyl)methyl ester		C1CCC2(C1)C(=O)N(C(=O)N2)CC(=O)OCC3=CC(=O)N4C=C(C=CC4=N3)Br	C18H17BrN4O5	449.256	CBQGPXLCRKCKJO-UHFFFAOYSA-N	InChI=1S/C18H17BrN4O5/c19-11-3-4-13-20-12(7-14(24)22(13)8-11)10-28-15(25)9-23-16(26)18(21-17(23)27)5-1-2-6-18/h3-4,7-8H,1-2,5-6,9-10H2,(H,21,27)		chebi:46874		lincs	LSM-25719;	;formula	C18H17BrN4O5
chebi:18186		chebi:15277	chebi:9800	chebi:27176		tyrosine		NC(Cc1ccc(O)cc1)C(O)=O	3-(p-Hydroxyphenyl)alanine	Tyrosin	C9H11NO3	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)	2-amino-3-(4-hydroxyphenyl)propanoic acid	tyrosine	Tyrosine	181.18858	OUYCCCASQSFEME-UHFFFAOYSA-N	tirosina	2-Amino-3-(p-hydroxyphenyl)propionic acid	Tyr	Y		chebi:33856	chebi:33704		cas	556-03-6	55520-40-6;	;kegg	C01536;	;formula	C9H11NO3;	;gmelin	27744;	;beilstein	515881;	;reaxys	515881;	;knapsack	C00001397;	;pmid	17190852
chebi:68680				beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucocosamine	C20H35NO16	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O	NNISLDGFPWIBDF-OGBLMHIUSA-N	Galbeta1-3Galbeta1-4GlcNAcbeta	545.48900	InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18-,19+,20+/m1/s1				pmid	19443021;	;formula	C20H35NO16
chebi:28751		chebi:22877	chebi:3106		biochanin A 7-O-beta-D-glucoside		Biochanin A-beta-D-glucoside	biochanin A 7-O-beta-D-glucoside	C22H22O10	Sissotrin	5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside	LFEUICHQZGNOHD-RECXWPGBSA-N	COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O	446.40408	Biochanin A 7-O-beta-D-glucoside	InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1	sissotrin		chebi:38756	chebi:22798	chebi:74630	chebi:38755		cas	5928-26-7;	;kegg	C05376;	;hmdb	HMDB33990;	;formula	C22H22O10;	;agr	IND44720943;	;reaxys	1302649;	;pmid	16650770	23030687	23397722	22926873
chebi:47601				6-(2,6-dichlorophenyl)-2-\{[3-(hydroxymethyl)phenyl]amino\}-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one		6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMINO}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE	C21H16Cl2N4O2	6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one	427.28290		chebi:23697		pdbechem	P16;	;formula	C21H16Cl2N4O2
chebi:118082				N-[(2R,3R,6R)-6-[2-(4-cyclopropyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide		C19H25N5O3	371.434	C1C[C@H]([C@@H](O[C@H]1CCN2C=C(N=N2)C3CC3)CO)NC(=O)C4=CN=CC=C4	HDVOKISSOHDMNH-NUJGCVRESA-N	InChI=1S/C19H25N5O3/c25-12-18-16(21-19(26)14-2-1-8-20-10-14)6-5-15(27-18)7-9-24-11-17(22-23-24)13-3-4-13/h1-2,8,10-11,13,15-16,18,25H,3-7,9,12H2,(H,21,26)/t15-,16-,18+/m1/s1				lincs	LSM-29531;	;formula	C19H25N5O3
chebi:78424				18-hydroxyoleate		18-hydroxy-9Z-octadecenoate	omega-hydroxy-(9Z)-octadecenoate(1-)	C18H33O3	InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)/p-1/b2-1-	LQUHZVLTTWMBTO-UPHRSURJSA-M	18-hydroxy-(9Z)-oleate	omega-hydroxyoleate	OCCCCCCCC\\C=C/CCCCCCCC([O-])=O	(9Z)-18-hydroxyoctadec-9-enoate	297.45340	18-hydroxy-(9Z)-octadecenoate		chebi:76307		kegg	C19616;	;metacyc	18-HYDROXYOLEATE;	;formula	C18H33O3
chebi:68956				klymollin F		C40H66O11	rel-(1S,2S,3S,4R,4aR,5R,6R,9S,10S,12R,12aS)-2,3,6-tris(acetyloxy)-10-hydroxy-6,10-dimethyl-4-(propan-2-yl)dodecahydro-2H-spiro[5,12-epoxybenzo[10]annulene-1,2'-oxiran]-9-yl tetradecanoate	CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@](C)(OC(C)=O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]11CO1	QFRHIDBSBWFQMK-LGGODAECSA-N	722.94540	InChI=1S/C40H66O11/c1-9-10-11-12-13-14-15-16-17-18-19-20-31(44)50-30-21-22-39(8,51-28(6)43)36-33-32(25(2)3)35(47-26(4)41)37(48-27(5)42)40(24-46-40)34(33)29(49-36)23-38(30,7)45/h25,29-30,32-37,45H,9-24H2,1-8H3/t29-,30+,32-,33-,34-,35+,36-,37+,38+,39-,40-/m1/s1		chebi:32955	chebi:87691	chebi:47622		pmid	22004052;	;formula	C40H66O11;	;reaxys	22123647
chebi:122571				N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		444.525	InChI=1S/C23H32N4O5/c1-14-11-26(4)15(2)13-31-20-10-17(24-22(28)19-9-16(3)32-25-19)7-8-18(20)23(29)27(5)12-21(14)30-6/h7-10,14-15,21H,11-13H2,1-6H3,(H,24,28)/t14-,15+,21-/m1/s1	SSJRVKKQRIQXRQ-LRAJWGHMSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C	C23H32N4O5		chebi:24995		lincs	LSM-34014;	;formula	C23H32N4O5
chebi:64850				N-carbamoylaspartic acid		2-Ureidobutanedioic acid	C5H8N2O5	N-(Aminocarbonyl)-DL-aspartic acid	HLKXYZVTANABHZ-UHFFFAOYSA-N	N-carbamoylaspartic acid	176.12740	NC(=O)NC(CC(O)=O)C(O)=O	Ureidosuccinic acid	InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)	Carbamylaspartic acid		chebi:66873		cas	923-37-5;	;wikipedia	Carbamoyl_aspartic_acid;	;pmid	14920504	4610345	14367323	13882306	131912	13831	4550662;	;formula	C5H8N2O5;	;reaxys	1726859
chebi:76601				2-(chloromethyl)pyridine		127.57200	C6H6ClN	InChI=1S/C6H6ClN/c7-5-6-3-1-2-4-8-6/h1-4H,5H2	2-Picolyl chloride	NJWIMFZLESWFIM-UHFFFAOYSA-N	2-Chloromethylpyridine	2-(chloromethyl)pyridine	ClCc1ccccn1				cas	4377-33-7;	;pmid	7529357;	;formula	C6H6ClN;	;reaxys	107713
chebi:91198				LY 364947		272.305	HTS 466284	4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline	IBCXZJCWDGCXQT-UHFFFAOYSA-N	InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)	LY364947	N1=C2C(C=CC=C2)=C(C=C1)C3=CNN=C3C=4N=CC=CC4	C17H12N4	LY-364947				pmid	24535220	24742493	26751819	26047759	25155999	25566828	23721184;	;formula	C17H12N4;	;reaxys	9492522
chebi:35032				trioxilin B3		troxilin B3	Trioxilin B3	354.48096	GOHNIXDAQODZKP-OZPSOFALSA-N	10,11S,12R-triOH all-cis-5,8,14-20:3	C20H34O5	(5Z,8Z,14Z)-(11S,12R)-10,11,12-Trihydroxyeicosa-5,8,14-trienoic acid	(5Z,8Z,14Z)-(11S,12R)-10,11,12-Trihydroxyicosa-5,8,14-trienoic acid	10,11S,12R-triOH all-cis-5,8,14-C20:3	InChI=1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/b7-6-,11-8-,15-12-/t17-,18?,20+/m1/s1	(5Z,8Z,11S,12R,14Z)-10,11,12-trihydroxyicosa-5,8,14-trienoic acid	CCCCC\\C=C/C[C@@H](O)[C@H](O)C(O)\\C=C/C\\C=C/CCCC(O)=O		chebi:36201		kegg	C14811;	;pmid	9540966;	;formula	C20H34O5;	;lipid_maps_instance	LMFA03090004
chebi:105193				4-[3-[[(2,5-dichloroanilino)-methyliminomethyl]thio]-2,5-dioxo-1-pyrrolidinyl]benzoic acid methyl ester		AFXPYHKXSBBVDU-UHFFFAOYSA-N	InChI=1S/C20H17Cl2N3O4S/c1-23-20(24-15-9-12(21)5-8-14(15)22)30-16-10-17(26)25(18(16)27)13-6-3-11(4-7-13)19(28)29-2/h3-9,16H,10H2,1-2H3,(H,23,24)	C20H17Cl2N3O4S	466.339	CN=C(NC1=C(C=CC(=C1)Cl)Cl)SC2CC(=O)N(C2=O)C3=CC=C(C=C3)C(=O)OC		chebi:48470		lincs	LSM-16556;	;formula	C20H17Cl2N3O4S
chebi:69467				(2S,3S)-pterosin C		(2S,3S)-3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one	InChI=1S/C14H18O3/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,15-16H,4-5H2,1-3H3/t9-,13-/m0/s1	QQPCNRKHGFIVLH-ZANVPECISA-N	C14H18O3	234.29090	C[C@H]1[C@H](O)c2cc(C)c(CCO)c(C)c2C1=O		chebi:24789		cas	35938-43-3;	;pmid	21899268;	;formula	C14H18O3
chebi:59699				N,N-dihydroxy-alpha-amino-acid anion		N,N-dihydroxy-alpha-amino-acid anions		chebi:59258		
chebi:121237				3-(2-chlorophenyl)-N-[4-(dimethylsulfamoyl)phenyl]-2-propenamide		C17H17ClN2O3S	CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)C=CC2=CC=CC=C2Cl	GURBBFVQHCWHMJ-UHFFFAOYSA-N	InChI=1S/C17H17ClN2O3S/c1-20(2)24(22,23)15-10-8-14(9-11-15)19-17(21)12-7-13-5-3-4-6-16(13)18/h3-12H,1-2H3,(H,19,21)	364.848		chebi:23247		lincs	LSM-32680;	;formula	C17H17ClN2O3S
chebi:86964				(3R,4R)-A2-32-01		WBHVHPLFRGISDD-QZTJIDSGSA-N	301.42320	InChI=1S/C19H27NO2/c1-2-3-4-5-6-7-8-11-17-18(22-19(17)21)13-12-16-10-9-14-20-15-16/h2,9-10,14-15,17-18H,1,3-8,11-13H2/t17-,18-/m1/s1	(3R,4R)-3-(non-8-en-1-yl)-4-[2-(pyridin-3-yl)ethyl]oxetan-2-one	C=CCCCCCCC[C@@H]1[C@@H](CCc2cccnc2)OC1=O	C19H27NO2		chebi:86967		formula	C19H27NO2
chebi:127830				LSM-39386		356.503	InChI=1S/C22H32N2O2/c1-3-7-16-10-12-17(13-11-16)21-19(14-23-4-2)24(20(21)15-25)22(26)18-8-5-6-9-18/h3,7,10-13,18-21,23,25H,4-6,8-9,14-15H2,1-2H3/t19-,20+,21+/m0/s1	C22H32N2O2	WUTWOTUGUGYJMW-PWRODBHTSA-N	CCNC[C@H]1[C@H]([C@H](N1C(=O)C2CCCC2)CO)C3=CC=C(C=C3)C=CC				lincs	LSM-39386;	;formula	C22H32N2O2
chebi:33601				safranin O		Phenosafranin	basic red 2	dimethyl	InChI=1S/C18H14N4.ClH/c19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)21-15;/h1-11H,(H3,19,20);1H	phenosafranine	3,7-Diamino-5-phenylphenazinium chloride	3,7-diamino-5-phenylphenazin-5-ium chloride	C.I. 50240	C18H15ClN4	[Cl-].Nc1ccc2nc3ccc(N)cc3[n+](-c3ccccc3)c2c1	safranin	Phenosafranine, chloride	322.79136	SOUHUMACVWVDME-UHFFFAOYSA-N				wikipedia	Safranin;	;cas	81-93-6;	;formula	C18H15ClN4;	;beilstein	3642082;	;reaxys	3642082;	;pmid	25428794	25247839	25863440	26027826	25796015	25737416
chebi:5650				Helveticoside		C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]2(O)C1)C1=CC(=O)OC1	C29H42O9	QBILRDAMJUPXCX-AGAUEGNUSA-N	InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22+,24+,25-,26-,27+,28+,29+/m1/s1	Strophanthidin 3-O-beta-D-digitoxoside	534.639	Helveticoside		chebi:38092		cas	630-64-8;	;kegg	C08869;	;knapsack	C00003625;	;formula	C29H42O9
chebi:81450				5-Ribosylparomamine		C17H33N3O11	QTUJBJINYXOXOU-VVPCINPTSA-N	InChI=1S/C17H33N3O11/c18-4-1-5(19)14(30-16-8(20)12(26)10(24)6(2-21)28-16)15(9(4)23)31-17-13(27)11(25)7(3-22)29-17/h4-17,21-27H,1-3,18-20H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1	N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O	455.45740	Ribosylparomamine				cas	55781-25-4;	;kegg	C18002;	;formula	C17H33N3O11
chebi:107986				3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)-5-tetrazolyl]methyl]-7-methoxy-1H-quinolin-2-one		C26H30N6O2	InChI=1S/C26H30N6O2/c1-5-26(2,3)32-24(28-29-30-32)23(31-13-12-17-8-6-7-9-19(17)16-31)21-14-18-10-11-20(34-4)15-22(18)27-25(21)33/h6-11,14-15,23H,5,12-13,16H2,1-4H3,(H,27,33)	458.556	CCC(C)(C)N1C(=NN=N1)C(C2=CC3=C(C=C(C=C3)OC)NC2=O)N4CCC5=CC=CC=C5C4	WWWIBCLGMNAXSH-UHFFFAOYSA-N				lincs	LSM-19363;	;formula	C26H30N6O2
chebi:39359				2-(4-hydroxyphenyl)-3-methylbutyric acid		2-(4-hydroxyphenyl)-3-methylbutanoic acid	InChI=1S/C11H14O3/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10,12H,1-2H3,(H,13,14)	CC(C)C(C(O)=O)c1ccc(O)cc1	C11H14O3	GDBITPXOESTAML-UHFFFAOYSA-N	194.22706				beilstein	2096386;	;cas	70124-98-0;	;formula	C11H14O3
chebi:108218				8-methyl-1,5-dihydropyrimido[5,4-b]indole-4-thione		C11H9N3S	CC1=CC2=C(C=C1)NC3=C2NC=NC3=S	OPSQLIZRTSSPAW-UHFFFAOYSA-N	215.276	InChI=1S/C11H9N3S/c1-6-2-3-8-7(4-6)9-10(14-8)11(15)13-5-12-9/h2-5,14H,1H3,(H,12,13,15)				lincs	LSM-19595;	;formula	C11H9N3S
chebi:37075				ribonucleoside 5'-diphosphate		ribonucleoside 5'-diphosphates		chebi:37015		formula	
chebi:94510				3-[[oxo(pyridin-4-yl)methyl]hydrazo]-N-(phenylmethyl)propanamide		C16H18N4O2	C1=CC=C(C=C1)CNC(=O)CCNNC(=O)C2=CC=NC=C2	298.340	InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)	NOIIUHRQUVNIDD-UHFFFAOYSA-N				lincs	LSM-5300;	;formula	C16H18N4O2
chebi:110527				(8R,9R)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)O)[C@@H](C)CO	C23H35N5O4	445.556	QPXXSBPXMIWUTR-FGSXEWAUSA-N	InChI=1S/C23H35N5O4/c1-17-12-27(18(2)15-29)23(31)5-4-10-28-20(11-24-25-28)16-32-22(17)14-26(3)13-19-6-8-21(30)9-7-19/h6-9,11,17-18,22,29-30H,4-5,10,12-16H2,1-3H3/t17-,18+,22+/m1/s1		chebi:24995		lincs	LSM-21974;	;formula	C23H35N5O4
chebi:35299		chebi:18901	chebi:34684		dibenz[a,h]anthracene		InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H	278.34656	C22H14	Dibenz[a,h]anthracene	1,2:5,6-Dibenzanthracene	DBA	LHRCREOYAASXPZ-UHFFFAOYSA-N	c1ccc2c(c1)ccc1cc3c(ccc4ccccc34)cc21				cas	53-70-3;	;kegg	C14325;	;formula	C22H14
chebi:76268				(S)-proglumide		InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)/t15-/m0/s1	CCCN(CCC)C(=O)[C@H](CCC(O)=O)NC(=O)c1ccccc1	DGMKFQYCZXERLX-HNNXBMFYSA-N	N(2)-benzoyl-N,N-dipropyl-L-alpha-glutamine	334.41000	C18H26N2O4		chebi:76266		reaxys	5762677;	;formula	C18H26N2O4
chebi:97587				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide		573.703	InChI=1S/C29H39N3O7S/c1-37-24-7-10-26(11-8-24)40(35,36)32-18-23(33)19-38-20-28-27(32)12-9-25(39-28)15-29(34)30-22-13-14-31(17-22)16-21-5-3-2-4-6-21/h2-8,10-11,22-23,25,27-28,33H,9,12-20H2,1H3,(H,30,34)/t22-,23-,25-,27-,28+/m0/s1	IXXIZSABFJAVRH-XSKYRTITSA-N	C29H39N3O7S	COC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)N[C@H]4CCN(C4)CC5=CC=CC=C5)O		chebi:35358		lincs	LSM-8966;	;formula	C29H39N3O7S
chebi:39050				2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-)		C6H8N2O5	188.13820	NC(=O)CN(CC([O-])=O)CC([O-])=O	2,2'-[(2-amino-2-oxoethyl)imino]diacetate	QZTKDVCDBIDYMD-UHFFFAOYSA-L	InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)/p-2		chebi:28965		gmelin	603003;	;formula	C6H8N2O5
chebi:66653				madhucoside B		InChI=1S/C69H112O36/c1-25-36(78)41(83)44(86)56(95-25)99-47-34(19-71)98-59(51(45(47)87)101-55-43(85)38(80)31(76)20-92-55)100-48-37(79)26(2)96-57(46(48)88)102-49-39(81)32(77)21-93-58(49)105-62(90)68-13-11-63(3,4)15-28(68)27-9-10-35-64(5)16-30(75)54(65(6,22-72)52(64)29(74)17-67(35,8)66(27,7)12-14-68)104-60-50(42(84)40(82)33(18-70)97-60)103-61-53(89)69(91,23-73)24-94-61/h9,25-26,28-61,70-89,91H,10-24H2,1-8H3/t25-,26-,28-,29+,30-,31+,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,42-,43+,44+,45-,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,64+,65-,66+,67+,68-,69+/m0/s1	1517.60600	6-deoxy-alpha-L-mannopyranosyl-(1->4)-[beta-D-xylopyranosyl-(1->2)]-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(2beta,3beta,6beta)-3-({2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-beta-D-glucopyranosyl}oxy)-2,6,23-trihydroxy-28-oxoolean-12-en-28-yl]-alpha-L-arabinopyranose	GOCQBMDZEDNKSZ-RAJYQNHOSA-N	[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2([H])[C@]1(C)CO)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@@H](C)[C@H](O)[C@@]([H])(O[C@@H]2O[C@H](CO)[C@@H](O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@]2([H])O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	C69H112O36	3-O-beta-D-apiofuranosyl(1->2)-beta-D-glucopyranosyl-28-O-{beta-D-xylopyranosyl(1->2)-[alpha-L-rhamnopyranosyl-(1->4)]-beta-D-glucopyranosyl(1->3)-alpha-L-rhamnopyranosyl(1->2)-alpha-L-arabinopyranosyl}protobassic acid		chebi:33308		reaxys	11309207;	;formula	C69H112O36;	;pmid	15104500
chebi:71755				phosphatidylethanolamine 44:1 zwitterion		PE(44:1)	phosphatidylethanolamine(44:1)	PE 44:1	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	858.2622	C49H96NO8P		chebi:64612		formula	C49H96NO8P
chebi:83933				(S,S)-tubulozole		CCOC(=O)Nc1ccc(SC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1	OGPIBXIQNMQSPY-FDDCHVKYSA-N	508.41700	C23H23Cl2N3O4S	InChI=1S/C23H23Cl2N3O4S/c1-2-30-22(29)27-17-4-6-19(7-5-17)33-13-18-12-31-23(32-18,14-28-10-9-26-15-28)20-8-3-16(24)11-21(20)25/h3-11,15,18H,2,12-14H2,1H3,(H,27,29)/t18-,23+/m0/s1	ethyl [4-({[(2S,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamate		chebi:83931		formula	C23H23Cl2N3O4S
chebi:25001				lactosamine		2-Amino-2-deoxy-4-O-beta-D-galactopyranosyl-D-glucose	C12H23NO10	DOVBXGDYENZJBJ-ONMPCKGSSA-N	341.31170	N[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	beta-D-galactopyranosyl-(1->4)-D-glucosamine	InChI=1S/C12H23NO10/c13-4(1-14)7(17)8(18)5(2-15)22-12-11(21)10(20)9(19)6(3-16)23-12/h1,4-12,15-21H,2-3,13H2/t4-,5+,6+,7+,8+,9-,10-,11+,12+/m0/s1	beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy-D-glucose	LacN				cas	13000-25-4;	;hmdb	HMDB06591;	;formula	C12H23NO10
chebi:92616				1-benzothiophene-3-carboxylic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		456.539	C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CSC5=CC=CC=C54	JAIZDBKKNQHJBT-UHFFFAOYSA-N	InChI=1S/C25H16N2O3S2/c28-24(21-16-32-22-13-4-3-11-19(21)22)29-14-5-6-15-31-25-27-26-23(30-25)20-12-7-9-17-8-1-2-10-18(17)20/h1-4,7-13,16H,14-15H2	C25H16N2O3S2				lincs	LSM-2769;	;formula	C25H16N2O3S2
chebi:109948				N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		NEJWGONYBYROJQ-LOYIFYEOSA-N	InChI=1S/C30H37N3O5/c1-21-18-33(22(2)20-34)30(36)26-16-24(11-7-10-23-8-5-4-6-9-23)17-31-28(26)38-27(21)19-32(3)29(35)25-12-14-37-15-13-25/h4-6,8-9,16-17,21-22,25,27,34H,10,12-15,18-20H2,1-3H3/t21-,22-,27+/m1/s1	C30H37N3O5	519.633	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3=CC=CC=C3)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO		chebi:35618		lincs	LSM-21375;	;formula	C30H37N3O5
chebi:74515				(19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoyl-CoA		3-oxo-C34:4(omega-6)-CoA	InChI=1S/C55H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h8-9,11-12,14-15,17-18,41-42,44,48-50,54,66-67H,4-7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/b9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1	C55H92N7O18P3S	(19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoyl-coenzyme A	1264.34100	(19Z,22Z,25Z,28Z)-3-ketotetratriacontatetraenoyl-coenzyme A	(19Z,22Z,25Z,28Z)-3-ketotetratriacontatetraenoyl-CoA	KAXXEGHBFGJKMS-HCKQOBBTSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(19Z,22Z,25Z,28Z)-3-oxotetratriaconta-19,22,25,28-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:15489	chebi:61910	chebi:51006		formula	C55H92N7O18P3S
chebi:87596				2-(1-phenylethyl)-1,3-dioxolane		CC(C1OCCO1)c1ccccc1	178.22770	SATZAQAJSHXNSJ-UHFFFAOYSA-N	2-phenylpropanal ethylene acetal	2-(1-phenylethyl)-1,3-dioxolane	C11H14O2	InChI=1S/C11H14O2/c1-9(11-12-7-8-13-11)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3				cas	4362-22-5;	;reaxys	124019;	;formula	C11H14O2
chebi:88757				DG(16:0/14:1(9Z)/0:0)		Diacylglycerol	(2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl hexadecanoate	Diglyceride	Diacylglycerol(16:0/14:1w5)	C33H62O5	DAG(16:0/14:1)	DAG(16:0/14:1n5)	DG(30:1)	DG(16:0/14:1w5)	Diacylglycerol(16:0/14:1)	1-Palmitoyl-2-myristoleoyl-sn-glycerol	Diacylglycerol(30:1)	DG(16:0/14:1n5)	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])O	DG(16:0/14:1)	DAG(16:0/14:1w5)	ZQTJALCDHQZOKF-DDNKTQICSA-N	Diacylglycerol(16:0/14:1n5)	538.844	InChI=1S/C33H62O5/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(35)37-30-31(29-34)38-33(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h10,12,31,34H,3-9,11,13-30H2,1-2H3/b12-10-/t31-/m0/s1	DAG(30:1)		chebi:18035		hmdb	HMDB07096;	;pmid	20671299;	;formula	C33H62O5
chebi:79045				(R)-6-(4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl)nicotinonitrile		C[C@@H]1CN(CCN1c1ccc(cn1)C#N)c1nnc(Cc2ccccc2)c2ccc(Cl)cc12	InChI=1S/C26H23ClN6/c1-18-17-32(11-12-33(18)25-10-7-20(15-28)16-29-25)26-23-14-21(27)8-9-22(23)24(30-31-26)13-19-5-3-2-4-6-19/h2-10,14,16,18H,11-13,17H2,1H3/t18-/m1/s1	XUZUIICAPXZZDU-GOSISDBHSA-N	454.95400	6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]nicotinonitrile	C26H23ClN6		chebi:23438		pmid	24809814;	;formula	C26H23ClN6;	;reaxys	27058787
chebi:643703		chebi:130909		diethylpropion hydrochloride		alpha-benzoyltriethylamine hydrochloride	2-(diethylamino)propiophenone hydrochloride	[Cl-].CC[NH+](CC)C(C)C(=O)c1ccccc1	ICFXZZFWRWNZMA-UHFFFAOYSA-N	amfepramone hydrochloride	diethylpropion HCl	amfepramone HCl	Diethylpropion hydrochloride	2-(diethylamino)-1-phenylpropan-1-one hydrochloride	tenuate	amphepramonum hydrochloride	DIETHYLPROPION HYDROCHLORIDE	C13H20ClNO	241.75700	InChI=1S/C13H19NO.ClH/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12;/h6-11H,4-5H2,1-3H3;1H	alpha-benzoyltriethylammonium chloride	N,N-diethyl-1-oxo-1-phenylpropan-2-aminium chloride				beilstein	3915870;	;drugbank	DB00937;	;kegg	D03801;	;formula	C13H20ClNO;	;cas	134-80-5
chebi:50378				nitisinone		[O-][N+](=O)c1cc(ccc1C(=O)C1C(=O)CCCC1=O)C(F)(F)F	InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2	2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione	2-(alpha,alpha,alpha-Trifluoro-2-nitro-p-tuluoyl)-1,3-cyclohexanedione	329.22810	C14H10F3NO5	Orfadin	OUBCNLGXQFSTLU-UHFFFAOYSA-N	nitisinone	nitisinonum	nitisinona		chebi:23482		wikipedia	Nitisinone;	;kegg	D05177;	;hmdb	HMDB14492;	;formula	C14H10F3NO5;	;drugbank	DB00348;	;cas	104206-65-7;	;patent	EP186118	US5668089	US5550165	US4774360	US5006158;	;pmid	23311542	21813063	14668946	23146787	17458044	21752152	23430917	20883679	21620748	15297036	23250512	23511227	23486607	21377430	22456946	23203167	21968107	21968110	17152330	23430914	22885033;	;reaxys	8639943
chebi:7036				Musennin		C51H82O21	ZMEIKTTXONUYNX-SWMOGPPLSA-N	Musennin	1031.186	CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O	InChI=1S/C51H82O21/c1-46(2)14-15-51(45(63)64)23(16-46)22-8-9-29-48(5)12-11-31(47(3,4)28(48)10-13-49(29,6)50(22,7)17-30(51)56)69-43-39(32(57)24(53)19-66-43)72-44-40(33(58)25(54)20-67-44)71-41-37(62)38(26(55)21-65-41)70-42-36(61)35(60)34(59)27(18-52)68-42/h8,23-44,52-62H,9-21H2,1-7H3,(H,63,64)/t23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,35-,36+,37+,38-,39+,40+,41-,42-,43-,44-,48-,49+,50+,51+/m0/s1				cas	25480-74-4;	;kegg	C08960;	;knapsack	C00003534;	;formula	C51H82O21
chebi:90221				2,7-dibromo-4-hydroxymercurifluorescein		C20H10Br2HgO6	C1=C(C(C=C2C1=C(C3=C(O2)C(=C(C(=C3)Br)O)[Hg]O)C4=CC=CC=C4C(O)=O)=O)Br	706.697	[2,7-dibromo-9-(2-carboxyphenyl)-6-hydroxy-3-oxo-3H-xanthen-5-yl](hydroxy)mercury	InChI=1S/C20H9Br2O5.Hg.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;/h1-7,24H,(H,25,26);;1H2/q;+1;/p-1	OHCFGBLQZMYRTR-UHFFFAOYSA-M		chebi:22723		reaxys	24643996;	;formula	C20H10Br2HgO6
chebi:113212				2-[(2,4-dichlorophenyl)methylthio]-6,7-dimethoxy-3-(thiophen-2-ylmethyl)-4-quinazolinimine		C22H19Cl2N3O2S2	492.444	COC1=C(C=C2C(=C1)C(=N)N(C(=N2)SCC3=C(C=C(C=C3)Cl)Cl)CC4=CC=CS4)OC	InChI=1S/C22H19Cl2N3O2S2/c1-28-19-9-16-18(10-20(19)29-2)26-22(27(21(16)25)11-15-4-3-7-30-15)31-12-13-5-6-14(23)8-17(13)24/h3-10,25H,11-12H2,1-2H3	SHVHJSCNQWOBBI-UHFFFAOYSA-N				lincs	LSM-24623;	;formula	C22H19Cl2N3O2S2
chebi:104598				4,4,4-trifluoro-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		OMPYFAIFRLVIFJ-ZASNTINBSA-N	InChI=1S/C33H46F3N3O5/c1-23-19-39(24(2)22-40)32(42)28-18-27(37-31(41)15-16-33(34,35)36)13-14-29(28)44-25(3)10-8-9-17-43-30(23)21-38(4)20-26-11-6-5-7-12-26/h5-7,11-14,18,23-25,30,40H,8-10,15-17,19-22H2,1-4H3,(H,37,41)/t23-,24-,25+,30-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	621.732	C33H46F3N3O5		chebi:24995		lincs	LSM-15961;	;formula	C33H46F3N3O5
chebi:58480				N-[(R)-pantothenoyl]-L-cysteinate		InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/p-1/t7-,9-/m0/s1	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C([O-])=O	QSYCTARXWYLMOF-CBAPKCEASA-M	N-{N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}-L-cysteinate	321.37000	C12H21N2O6S		chebi:35757		beilstein	6584591;	;formula	C12H21N2O6S
chebi:101505				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-(dimethylamino)acetamide		CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)N4CCCCC4	431.526	C23H33N3O5	MRLAOALNSBFOMY-DUCQWWKISA-N	InChI=1S/C23H33N3O5/c1-25(2)13-21(28)24-15-6-7-19-17(10-15)18-11-16(30-20(14-27)23(18)31-19)12-22(29)26-8-4-3-5-9-26/h6-7,10,16,18,20,23,27H,3-5,8-9,11-14H2,1-2H3,(H,24,28)/t16-,18-,20+,23+/m1/s1		chebi:22475		lincs	LSM-12868;	;formula	C23H33N3O5
chebi:109679				4-chloro-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide		VZZWBMBAXOFQMQ-UHFFFAOYSA-N	433.934	C1CCC2=NN=C(N2CC1)C(CC3=CNC4=CC=CC=C43)NC(=O)C5=CC=C(C=C5)Cl	C24H24ClN5O	InChI=1S/C24H24ClN5O/c25-18-11-9-16(10-12-18)24(31)27-21(14-17-15-26-20-7-4-3-6-19(17)20)23-29-28-22-8-2-1-5-13-30(22)23/h3-4,6-7,9-12,15,21,26H,1-2,5,8,13-14H2,(H,27,31)				lincs	LSM-21107;	;formula	C24H24ClN5O
chebi:53534		chebi:8302		poly(L-arginine) macromolecule		poly[(+)-arginine]	Polyarginine	poly-L-arginine	poly{imino[(1R)-1-(3-carbamimidamidopropyl)-2-oxoethane-1,2-diyl]}	(C8H18N4O)		chebi:53538		cas	25212-18-4;	;kegg	C01952;	;formula	(C8H18N4O)
chebi:98837				N-[(1R,3S,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		InChI=1S/C29H29N3O5/c33-17-26-28-24(13-22(36-26)14-27(34)32-11-9-18-4-1-2-5-20(18)16-32)23-12-21(7-8-25(23)37-28)31-29(35)19-6-3-10-30-15-19/h1-8,10,12,15,22,24,26,28,33H,9,11,13-14,16-17H2,(H,31,35)/t22-,24+,26+,28-/m0/s1	C29H29N3O5	499.559	AAXDVORIQTTZBB-XABOBXATSA-N	C1CN(CC2=CC=CC=C21)C(=O)C[C@@H]3C[C@H]4[C@@H]([C@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)C6=CN=CC=C6				lincs	LSM-10216;	;formula	C29H29N3O5
chebi:65410				anolignan A		2-(2',4'-dihydroxybenzyl)-3-(3'',4''-methylenedioxybenzyl)- 1,3-butadiene	310.34380	4-[3-(1,3-benzodioxol-5-ylmethyl)-2-methylidenebut-3-en-1-yl]benzene-1,3-diol	C19H18O4	InChI=1S/C19H18O4/c1-12(7-14-3-6-18-19(9-14)23-11-22-18)13(2)8-15-4-5-16(20)10-17(15)21/h3-6,9-10,20-21H,1-2,7-8,11H2	Oc1ccc(CC(=C)C(=C)Cc2ccc3OCOc3c2)c(O)c1	HFSAUGRJONZEDN-UHFFFAOYSA-N				cas	158081-97-1;	;reaxys	8578143;	;formula	C19H18O4;	;pmid	7525878	11777463
chebi:86458				2-hydroxybenzoyl-AMP(1-)		5'-O-{[(2-hydroxybenzoyl)oxy]phosphinato}adenosine	466.31930	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccccc2O)[C@@H](O)[C@H]1O	salicyl-AMP(1-)	2-hydroxybenzoyl-AMP	InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-3-1-2-4-9(8)23/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/p-1/t10-,12-,13-,16-/m1/s1	AESBJQJIAHTCHE-XNIJJKJLSA-M	C17H17N5O9P				pmid	9831524;	;formula	C17H17N5O9P
chebi:100591				LSM-11965		MSLHGMMBDZHUMV-IQFVJIFQSA-N	CN1[C@H]2CN3C(=CC=C(C3=O)C4=CN=CC=C4)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCCC5=CC=CC=C5	InChI=1S/C26H28N4O3/c1-29-22-15-30-21(10-9-19(26(30)33)18-8-5-12-27-14-18)24(29)23(20(22)16-31)25(32)28-13-11-17-6-3-2-4-7-17/h2-10,12,14,20,22-24,31H,11,13,15-16H2,1H3,(H,28,32)/t20-,22-,23+,24+/m0/s1	C26H28N4O3	444.527				lincs	LSM-11965;	;formula	C26H28N4O3
chebi:77819				beta-(2-thienyl)-D-alanine		3-(2-thienyl)-D-alanine	(2R)-2-amino-3-(2-thienyl)propanoic acid	171.21700	WTOFYLAWDLQMBZ-ZCFIWIBFSA-N	3-(2-thiophenyl)-D-alanine	N[C@H](Cc1cccs1)C(O)=O	beta-(2-thiophenyl)-D-alanine	C7H9NO2S	InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m1/s1		chebi:16733		reaxys	82873;	;formula	C7H9NO2S
chebi:114026				N-[[(4S,5R)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide		C27H40N2O6S	InChI=1S/C27H40N2O6S/c1-19-16-29(20(2)18-30)36(32,33)26-10-9-23(21-7-5-4-6-8-21)15-24(26)35-25(19)17-28(3)27(31)22-11-13-34-14-12-22/h7,9-10,15,19-20,22,25,30H,4-6,8,11-14,16-18H2,1-3H3/t19-,20+,25-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	QGQQAQHDJARTFG-DFIYOIEZSA-N	520.683		chebi:35618		lincs	LSM-25458;	;formula	C27H40N2O6S
chebi:116322				4-(benzenesulfonyl)-N-methyl-N-phenyl-1-piperazinecarboxamide		CN(C1=CC=CC=C1)C(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3	NPKMMTCMJMJPDG-UHFFFAOYSA-N	InChI=1S/C18H21N3O3S/c1-19(16-8-4-2-5-9-16)18(22)20-12-14-21(15-13-20)25(23,24)17-10-6-3-7-11-17/h2-11H,12-15H2,1H3	C18H21N3O3S	359.444		chebi:35358		lincs	LSM-27776;	;formula	C18H21N3O3S
chebi:57697				deaminohydroxyblasticidin S(1+)		C17H26N7O6	InChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/p+1/t9?,10-,13+,14-/m0/s1	CN(CCC([NH3+])CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)n1ccc(=O)[nH]c1=O)C(N)=[NH2+]	deaminohydroxyblasticidin S cation	REIIQZAQCCFGIJ-LBLJTAPMSA-O	424.43160	deaminohydroxyblasticidin S				formula	C17H26N7O6
chebi:99454				LSM-10833		VTMUWCMJICVSQX-ZQLNOWDWSA-N	516.629	InChI=1S/C31H36N2O5/c1-21-15-33(22(2)18-34)31(35)27-11-7-6-10-26(27)25-9-5-4-8-24(25)19-36-30(21)17-32(3)16-23-12-13-28-29(14-23)38-20-37-28/h4-14,21-22,30,34H,15-20H2,1-3H3/t21-,22+,30-/m0/s1	C31H36N2O5	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO				lincs	LSM-10833;	;formula	C31H36N2O5
chebi:100861				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		C21H30N4O4	402.488	VGDFEWNPUKUXSQ-OTWHNJEPSA-N	InChI=1S/C21H30N4O4/c26-15-19-18(24-21(28)16-5-4-8-22-14-16)7-6-17(29-19)13-20(27)23-9-12-25-10-2-1-3-11-25/h4-8,14,17-19,26H,1-3,9-13,15H2,(H,23,27)(H,24,28)/t17-,18+,19-/m0/s1	C1CCN(CC1)CCNC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3		chebi:25529		lincs	LSM-12235;	;formula	C21H30N4O4
chebi:87998				6-ketopiperidine-2-carboxylic acid		cyclic alpha-aminoadipic acid	adipo-2,6-lactam	C6H9NO3	InChI=1S/C6H9NO3/c8-5-3-1-2-4(7-5)6(9)10/h4H,1-3H2,(H,7,8)(H,9,10)	O=C(O)C1CCCC(=O)N1	143.141	FZXCPFJMYOQZCA-UHFFFAOYSA-N	6-oxopiperidine-2-carboxylic acid		chebi:77727	chebi:25384		cas	3770-22-7;	;pmid	6788737	9544928	1367520;	;formula	C6H9NO3;	;reaxys	82377
chebi:94845				(6aS)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol		C34H34N2O4	534.646	InChI=1S/2C17H17NO2/c2*1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2*2-6,13,19-20H,7-9H2,1H3/t2*13-/m00/s1	CN1CCC2=CC=CC3=C2[C@@H]1CC4=C3C(=C(C=C4)O)O.CN1CCC2=CC=CC3=C2[C@@H]1CC4=C3C(=C(C=C4)O)O	CFFNPVYFABROIZ-CHNGVTQJSA-N				lincs	LSM-6061;	;formula	C34H34N2O4
chebi:124202				1-[[(2R,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO	InChI=1S/C30H38N4O4/c1-20-17-34(21(2)19-35)29(36)16-23-15-24(32(3)4)13-14-27(23)38-28(20)18-33(5)30(37)31-26-12-8-10-22-9-6-7-11-25(22)26/h6-15,20-21,28,35H,16-19H2,1-5H3,(H,31,37)/t20-,21-,28+/m1/s1	C30H38N4O4	518.648	LGBCOYKUVBENAF-CJYOKPGZSA-N				lincs	LSM-35644;	;formula	C30H38N4O4
chebi:34087				1-O-hexadecanoyl-2-O-[(Z)-octadec-9-enoyl]-sn-glycerol 3-diphosphate		754.90850	KGPOTEGAEDLRDC-QEJMHMKOSA-N	1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-pyrophosphate	C37H72O11P2	InChI=1S/C37H72O11P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)47-35(34-46-50(43,44)48-49(40,41)42)33-45-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H,43,44)(H2,40,41,42)/b18-17-/t35-/m1/s1	1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-diphosphate	1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-pyrophosphate	(2R)-1-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3-(hexadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC		chebi:52643		kegg	C13890;	;formula	C37H72O11P2;	;lipid_maps_instance	LMGP11010001
chebi:31657				Glybuzole		C12H15N3O2S2	Glybuzole				cas	1492-02-0;	;kegg	D01210;	;formula	C12H15N3O2S2
chebi:33845				xylonic acid derivative		xylonic acid derivatives	xylonic acids		chebi:63454		formula	
chebi:6531				Longifolonine		297.306	COc1cc2CCN=C(C(=O)c3ccc(O)cc3)c2cc1O	C17H15NO4	Longifolonine	InChI=1S/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-5,8-9,19-20H,6-7H2,1H3	XUPKMHYGWVWELF-UHFFFAOYSA-N				cas	77410-37-8;	;kegg	C09569;	;knapsack	C00001879;	;formula	C17H15NO4
chebi:6899				metoclopramide hydrochloride		O.Cl.CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC	Parmid	C14H25Cl2N3O3	InChI=1S/C14H22ClN3O2.ClH.H2O/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;;/h8-9H,4-7,16H2,1-3H3,(H,17,19);1H;1H2	Emperal	Duraclamid	Metamide	Apo-Metoclop	Meclopran	Pramiel	Gastrotablinen	Moriperan	KJBLQGHJOCAOJP-UHFFFAOYSA-N	Paspertin	Gastrobid	2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanaminium chloride--water (1/1)	4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide hydrochloride--water (1/1)	Gastrese	Metoclol	4-amino-5-chloro-N-(2-(diethylamino)ethyl)-o-anisamide monohydrochloride monohydrate	Reglan	Peraprin	metoclopramide hydrochloride monohydrate	Metoclopramide HCl H2O	Metramid	Cerucal	354.27300	Mygdalon	Clopromate	Gastrotem	Gastrosil	Gastromax	Maxeran	Metocobil	Maxolon	Plasil				cas	54143-57-6;	;drugbank	DB01233;	;kegg	D05008;	;reaxys	14033489;	;formula	C14H25Cl2N3O3
chebi:65616				Chemomicin A		392.35670	CC1(O)C(O)C(O)C2(O)C(CCC34OC23C(O)c2cccc(O)c2C4=O)C1=O	C19H20O9	YNVGLAUJWUMOQY-UHFFFAOYSA-N	InChI=1S/C19H20O9/c1-16(26)12(22)8-5-6-17-13(23)10-7(3-2-4-9(10)20)11(21)19(17,28-17)18(8,27)15(25)14(16)24/h2-4,8,11,14-15,20-21,24-27H,5-6H2,1H3	1,2,3,4a,5,6,6a,12a,12b-nonahydro-1,2,3,8,12,12b-hexahydroxy-3-methyl-6a,12a-epoxybenz-[a]anthracen-4,7(12H)-dione				formula	C19H20O9
chebi:41824				(5S)-5-[(2S)-2-amino-2-carboxyethyl]-4,5-dihydroisoxazole-3-carboxylic acid		(5S)-5-[(2S)-2-amino-2-carboxyethyl]-4,5-dihydroisoxazole-3-carboxylic acid	202.16478	InChI=1S/C7H10N2O5/c8-4(6(10)11)1-3-2-5(7(12)13)9-14-3/h3-4H,1-2,8H2,(H,10,11)(H,12,13)/t3-,4-/m0/s1	AUXNPKGXCSBLJK-IMJSIDKUSA-N	[H]OC(=O)C1=NO[C@]([H])(C1([H])[H])C([H])([H])[C@]([H])(N([H])[H])C(=O)O[H]	(2S,5',S)-2-AMINO-3-(3-CARBOXY-2-ISOXAZOLIN-5-YL)PROPANOIC ACID	C7H10N2O5		chebi:35692		pdbechem	DA3;	;formula	C7H10N2O5
chebi:80829				Genipin 1-beta-gentiobioside		550.50710	C23H34O15	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC=C2CO	FYZYXYLPBWLLGI-AUOPOVQUSA-N	InChI=1S/C23H34O15/c1-33-20(32)10-6-34-21(13-8(4-24)2-3-9(10)13)38-23-19(31)17(29)15(27)12(37-23)7-35-22-18(30)16(28)14(26)11(5-25)36-22/h2,6,9,11-19,21-31H,3-5,7H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22-,23+/m1/s1				cas	29307-60-6;	;kegg	C16965;	;formula	C23H34O15
chebi:126552				1-[(1R)-2-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-phenylethanone		InChI=1S/C33H36FN3O3/c1-35-28-19-26(40-2)11-12-27(28)31-32(35)29(21-38)37(20-24-9-6-10-25(34)17-24)22-33(31)13-15-36(16-14-33)30(39)18-23-7-4-3-5-8-23/h3-12,17,19,29,38H,13-16,18,20-22H2,1-2H3/t29-/m0/s1	C33H36FN3O3	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)C(=O)CC5=CC=CC=C5)CC6=CC(=CC=C6)F)CO	ZEYNYJBCOWUZGX-LJAQVGFWSA-N	541.657				lincs	LSM-38116;	;formula	C33H36FN3O3
chebi:122957				1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea		CN1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F	548.555	C27H31F3N4O5	CWTFRDOIHJRUHI-VUHNXCBZSA-N	InChI=1S/C27H31F3N4O5/c1-33-8-10-34(11-9-33)24(36)14-19-13-21-20-12-18(6-7-22(20)39-25(21)23(15-35)38-19)32-26(37)31-17-4-2-16(3-5-17)27(28,29)30/h2-7,12,19,21,23,25,35H,8-11,13-15H2,1H3,(H2,31,32,37)/t19-,21+,23+,25-/m0/s1				lincs	LSM-34400;	;formula	C27H31F3N4O5
chebi:46931				capsaicinoid		capsaicinoids		chebi:29348		
chebi:67091				N-(acyl)-heptadecasphinganine-1-phosphocholine		479.61080	C23H48N2O6PR	N-acylheptadecasphinganine-1-phosphocholine	C17-dihydroceramide-1-phosphochloline	CCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O		chebi:64583		formula	C23H48N2O6PR
chebi:111828				2-[(3R,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyridin-4-ylethyl)acetamide		349.425	InChI=1S/C18H27N3O4/c22-14-10-21-16-2-1-15(25-17(16)12-24-11-14)9-18(23)20-8-5-13-3-6-19-7-4-13/h3-4,6-7,14-17,21-22H,1-2,5,8-12H2,(H,20,23)/t14-,15-,16+,17-/m1/s1	C18H27N3O4	C1C[C@H]2[C@@H](COC[C@@H](CN2)O)O[C@H]1CC(=O)NCCC3=CC=NC=C3	RNNHPDFMCSWFHC-WCXIOVBPSA-N				lincs	LSM-23241;	;formula	C18H27N3O4
chebi:108767				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-(2-thiazolyl)benzamide		C26H30N4O4S	494.608	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C26H30N4O4S/c1-16-14-30(17(2)15-31)26(33)20-5-4-6-21(23(20)34-22(16)13-27-3)29-24(32)18-7-9-19(10-8-18)25-28-11-12-35-25/h4-12,16-17,22,27,31H,13-15H2,1-3H3,(H,29,32)/t16-,17+,22-/m1/s1	FXDXYRRSNQUVQL-HYFFOGBASA-N		chebi:22702		lincs	LSM-20166;	;formula	C26H30N4O4S
chebi:29442				nitridoselenidocarbon(.)		DWZQELPAXJTGSD-UHFFFAOYSA-N	nitridoselenidocarbon(.)	cyanoselanyl	104.97744	[Se]C#N	SeCN(.)	CNSe	(SeCN)(.)	InChI=1S/CNSe/c2-1-3				gmelin	217370;	;formula	CNSe
chebi:74533				N-[(13Z)-docosenoyl]sphing-4-enine-1-phosphocholine		SM(d18:1/22:1(13Z))	N-(13Z-docosenoyl)-sphing-4-enine-1-phosphocholine	Sphingomyelin (d18:1/22:1(13Z))	(2S,3R,4E)-2-[(13Z)-docos-13-enoylamino]-3-hydroxyoctadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	VBFKEZGCUWHGSK-ADSSWVSQSA-N	InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,36,38,43-44,48H,6-19,22-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b21-20-,38-36+/t43-,44+/m0/s1	C22:1 Sphingomyelin	C45H89N2O6P	SPH(d18:1/22:1(13Z))	[H][C@@](O)(\\C=C\\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC\\C=C/CCCCCCCC	785.17170		chebi:83850		hmdb	HMDB12104;	;formula	C45H89N2O6P;	;lipid_maps_instance	LMSP03010072
chebi:87426		chebi:31574		ethyl octanoate		C10H20O2	caprylic acid ethyl ester	YYZUSRORWSJGET-UHFFFAOYSA-N	ethyl caprylate	InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3	172.26460	CCCCCCCC(=O)OCC	ethyl octanoate	ethyl n-octanoate		chebi:78206	chebi:87657		kegg	C12292;	;hmdb	HMDB40195;	;formula	C10H20O2;	;lipid_maps_instance	LMFA07010447;	;cas	106-32-1;	;pmid	26213084	20096565;	;knapsack	C00035613;	;reaxys	1754470
chebi:114201				3-(1,3-benzodioxol-5-yl)-4,5,7-trimethoxy-1-benzopyran-2-one		356.327	C19H16O7	InChI=1S/C19H16O7/c1-21-11-7-14(22-2)17-15(8-11)26-19(20)16(18(17)23-3)10-4-5-12-13(6-10)25-9-24-12/h4-8H,9H2,1-3H3	PZYZNVLXKYMURF-UHFFFAOYSA-N	COC1=CC(=C2C(=C1)OC(=O)C(=C2OC)C3=CC4=C(C=C3)OCO4)OC				lincs	LSM-25658;	;formula	C19H16O7
chebi:49553				copper(II) chloride		Coclor	Copper chloride (CuCl2)	Copper(2+) chloride	Copper chloride	copper dichloride	CuCl2	Cupric dichloride	Copper(II) chloride	ORTQZVOHEJQUHG-UHFFFAOYSA-L	Copper(2+)chloride	copper(II) chloride	Cupric chloride anhydrous	Copper(II) chloride (1:2)	Copper bichloride	copper(2+) dichloride	Copper dichloride	Cl2Cu	134.45200	Cupric chloride	Cl[Cu]Cl	InChI=1S/2ClH.Cu/h2*1H;/q;;+2/p-2				wikipedia	Copper(II) chloride;	;beilstein	8128168;	;pdbechem	Copper(II) chloride;	;formula	Cl2Cu;	;gmelin	9300;	;cas	7447-39-4;	;pmid	9730919	10444249;	;reaxys	8128168
chebi:110835				N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C24H33N3O5S	InChI=1S/C24H33N3O5S/c1-17-14-26(3)18(2)16-32-22-13-19(25-33(29,30)20-9-7-6-8-10-20)11-12-21(22)24(28)27(4)15-23(17)31-5/h6-13,17-18,23,25H,14-16H2,1-5H3/t17-,18+,23-/m1/s1	475.603	KVPJAUDUDGITLT-IEGUWTFLSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-22279;	;formula	C24H33N3O5S
chebi:108781				N-[(2R,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		JWXWRTLQHUTWJR-CTWZREHQSA-N	564.717	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	C32H44N4O5	InChI=1S/C32H44N4O5/c1-22-19-36(23(2)21-37)31(39)18-25-17-27(33-30(38)16-24-10-6-4-7-11-24)14-15-28(25)41-29(22)20-35(3)32(40)34-26-12-8-5-9-13-26/h4,6-7,10-11,14-15,17,22-23,26,29,37H,5,8-9,12-13,16,18-21H2,1-3H3,(H,33,38)(H,34,40)/t22-,23+,29-/m0/s1		chebi:22160		lincs	LSM-20180;	;formula	C32H44N4O5
chebi:50118				(6aS,11aS)-2-dimethylallyl-3,6a,9-trihydroxypterocarpan		C20H20O5	2-Dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpan	2-dimethylallylglycinol	TUXXPRXOVFCNPC-VQTJNVASSA-N	(+)-2-dimethylallyl-3,6a,9-trihydroxypterocarpan	[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc(O)c(CC=C(C)C)cc21	(6aS,11aS)-2-dimethylallyl-3,6a,9-trihydroxypterocarpan	Glyceocarpin	(6aS,11aS)-2-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c]chromene-3,6a,9(11aH)-triol	340.36980	InChI=1S/C20H20O5/c1-11(2)3-4-12-7-14-17(9-16(12)22)24-10-20(23)15-6-5-13(21)8-18(15)25-19(14)20/h3,5-9,19,21-23H,4,10H2,1-2H3/t19-,20+/m0/s1	pterocarpan glyceocarpin		chebi:26377	chebi:26878		pmid	10956166;	;kegg	C15509;	;formula	C20H20O5;	;cas	77979-22-7;	;metacyc	CPD-4404;	;knapsack	C00009688;	;reaxys	7388960
chebi:123209				N-[(2,5-dimethyl-1-phenyl-3-pyrrolyl)methylideneamino]-3-fluorobenzamide		WXCOJRXKZHRIGE-UHFFFAOYSA-N	InChI=1S/C20H18FN3O/c1-14-11-17(15(2)24(14)19-9-4-3-5-10-19)13-22-23-20(25)16-7-6-8-18(21)12-16/h3-13H,1-2H3,(H,23,25)	C20H18FN3O	335.376	CC1=CC(=C(N1C2=CC=CC=C2)C)C=NNC(=O)C3=CC(=CC=C3)F				lincs	LSM-34651;	;formula	C20H18FN3O
chebi:121870				N-(4-methoxyphenyl)-2-(3-methylphenoxy)-N-(4-methylphenyl)sulfonylacetamide		InChI=1S/C23H23NO5S/c1-17-7-13-22(14-8-17)30(26,27)24(19-9-11-20(28-3)12-10-19)23(25)16-29-21-6-4-5-18(2)15-21/h4-15H,16H2,1-3H3	LVJPXCCGXRNQFT-UHFFFAOYSA-N	CC1=CC=C(C=C1)S(=O)(=O)N(C2=CC=C(C=C2)OC)C(=O)COC3=CC=CC(=C3)C	C23H23NO5S	425.499		chebi:35358		lincs	LSM-33313;	;formula	C23H23NO5S
chebi:92258				(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(4-quinolinyl)methanol		C19H22N2O	KMPWYEUPVWOPIM-YXUGBTPSSA-N	InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19+/m0/s1	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O	294.391				lincs	LSM-2310;	;formula	C19H22N2O
chebi:71873				phosphatidylethanolamine O-42:6 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	phosphatidylethanolamine(O-42:6)	PE O-42:6	C47H84NO7P	PE(O-42:6)	806.1461		chebi:68488		formula	C47H84NO7P
chebi:74526				sec-butylamine		CCC(C)N	secondary butylamine	1-methylpropanamine	InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3	BHRZNVHARXXAHW-UHFFFAOYSA-N	butylamine	C4H11N	2-butanamine	2-AB	73.13680	1-methylpropylamine	2-butylamine	2-aminobutane	butan-2-amine		chebi:17062		wikipedia	Sec-Butylamine;	;agr	IND80058320	IND86074058	IND88025750;	;kegg	C18706;	;hmdb	HMDB32179;	;formula	C4H11N;	;cas	13952-84-6;	;patent	CN101648875	CN1775736	US2689868	CN101648874	US2636902;	;reaxys	1361345;	;pmid	5464092;	;metacyc	CPD-3627
chebi:99297				(2R,3R,4R)-1-[2-(dimethylamino)-1-oxoethyl]-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]-2-azetidinecarbonitrile		InChI=1S/C22H25N3O3/c1-24(2)13-21(27)25-18(12-23)22(19(25)14-26)16-10-8-15(9-11-16)17-6-4-5-7-20(17)28-3/h4-11,18-19,22,26H,13-14H2,1-3H3/t18-,19-,22+/m0/s1	C22H25N3O3	IQHJIJSRQPJLPZ-CNNODRBYSA-N	CN(C)CC(=O)N1[C@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CC=CC=C3OC)CO	379.453				lincs	LSM-10676;	;formula	C22H25N3O3
chebi:122492				[(2S,3S,6R)-3-amino-6-[2-[4-(4-methoxyphenyl)-1-triazolyl]ethyl]-2-oxanyl]methanol		InChI=1S/C17H24N4O3/c1-23-13-4-2-12(3-5-13)16-10-21(20-19-16)9-8-14-6-7-15(18)17(11-22)24-14/h2-5,10,14-15,17,22H,6-9,11,18H2,1H3/t14-,15+,17-/m1/s1	COC1=CC=C(C=C1)C2=CN(N=N2)CC[C@H]3CC[C@@H]([C@H](O3)CO)N	QGKSTFQSSSITBY-HLLBOEOZSA-N	C17H24N4O3	332.398				lincs	LSM-33935;	;formula	C17H24N4O3
chebi:46516				(1S,2R)-1-amino-1-(1,3-thiazol-2-yl)propan-2-ol		(1S,2S)-1-AMINO-1-(1,3-THIAZOL-2-YL)PROPAN-2-OL	[H]O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])[H])c1nc([H])c([H])s1	(1S,2R)-1-amino-1-(1,3-thiazol-2-yl)propan-2-ol	InChI=1S/C6H10N2OS/c1-4(9)5(7)6-8-2-3-10-6/h2-5,9H,7H2,1H3/t4-,5+/m1/s1	QWDNYLFSFTUIKH-UHNVWZDZSA-N	C6H10N2OS	158.22248		chebi:22478		pdbechem	XAA;	;formula	C6H10N2OS
chebi:93926				1-(4-chloro-3,5-dimethyl-1-pyrazolyl)-2-(5-methyl-3-nitro-1-pyrazolyl)ethanone		C11H12ClN5O3	InChI=1S/C11H12ClN5O3/c1-6-4-9(17(19)20)14-15(6)5-10(18)16-8(3)11(12)7(2)13-16/h4H,5H2,1-3H3	297.698	CC1=CC(=NN1CC(=O)N2C(=C(C(=N2)C)Cl)C)[N+](=O)[O-]	AJZFMCZGELWDEQ-UHFFFAOYSA-N				lincs	LSM-4505;	;formula	C11H12ClN5O3
chebi:78789				1-(1Z-alkenyl)-sn-glycero-3-phospho-L-serine(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@H](O)CO\\C=C/[*])C([O-])=O	C8H14NO8PR	1-O-(1Z-alkenyl)-sn-glycero-3-phospho-L-serine		chebi:78881		formula	C8H14NO8PR
chebi:99553				4-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-pyrimidinylmethylamino)ethyl]-3-oxanyl]benzamide		InChI=1S/C20H23FN4O4/c21-14-3-1-13(2-4-14)20(28)25-17-6-5-16(29-18(17)11-26)9-19(27)23-10-15-7-8-22-12-24-15/h1-4,7-8,12,16-18,26H,5-6,9-11H2,(H,23,27)(H,25,28)/t16-,17-,18+/m0/s1	KXCVLZMSFBFHGZ-OKZBNKHCSA-N	C20H23FN4O4	C1C[C@@H]([C@H](O[C@@H]1CC(=O)NCC2=NC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F	402.420				lincs	LSM-10932;	;formula	C20H23FN4O4
chebi:88426				Cer(d18:1/18:1(11Z))		InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,29,31,34-35,38-39H,3-12,14,16-28,30,32-33H2,1-2H3,(H,37,40)/b15-13-,31-29+/t34-,35+/m0/s1	563.939	(11Z)-N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-11-enamide	TZXPILCYVLWMNW-MZPNUNNSSA-N	OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCC/C=C\\CCCCCC)=O	C36H69NO3		chebi:17761		hmdb	HMDB11774;	;pmid	25935	14998372	20671299;	;formula	C36H69NO3
chebi:78576				aflatoxin M1		InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16-,17-/m1/s1	COc1cc2O[C@H]3OC=C[C@@]3(O)c2c2oc(=O)c3C(=O)CCc3c12	MJBWDEQAUQTVKK-IAGOWNOFSA-N	(6aR,9aR)-9a-hydroxy-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione	C17H12O7	4-Hydroxyaflatoxin B1	328.27300		chebi:76224	chebi:35618	chebi:26878		kegg	C16756;	;hmdb	HMDB30479;	;formula	C17H12O7;	;cas	6795-23-9;	;pmid	24779971	24875350	24490923	24691373	24846792	24984866	24731644	25033991	23984192	24176338	23774832	24779974	23439481	24731347	24486626	25029404	24856405	25029401	24779973	24738739;	;knapsack	C00023620;	;reaxys	1630643
chebi:114908				2-[2-[(5-chloro-2-thiophenyl)-oxomethyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetic acid methyl ester		COC(=O)CN1C2=C(C=C(C=C2)F)SC1=NC(=O)C3=CC=C(S3)Cl	AEHUGZKHQGCBCH-UHFFFAOYSA-N	InChI=1S/C15H10ClFN2O3S2/c1-22-13(20)7-19-9-3-2-8(17)6-11(9)24-15(19)18-14(21)10-4-5-12(16)23-10/h2-6H,7H2,1H3	384.836	C15H10ClFN2O3S2		chebi:46874		lincs	LSM-26371;	;formula	C15H10ClFN2O3S2
chebi:95454				(2R,3S,4R)-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-2-azetidinecarbonitrile		BPOGNEBUOZNYSO-GNKBHMEESA-N	C26H20FN3O2	InChI=1S/C26H20FN3O2/c27-22-9-5-19(6-10-22)2-1-18-3-7-21(8-4-18)26-23(16-28)30(24(26)17-31)25(32)15-20-11-13-29-14-12-20/h3-14,23-24,26,31H,15,17H2/t23-,24-,26-/m0/s1	425.455	C1=CC(=CC=C1C#CC2=CC=C(C=C2)F)[C@@H]3[C@@H](N([C@H]3C#N)C(=O)CC4=CC=NC=C4)CO				lincs	LSM-6833;	;formula	C26H20FN3O2
chebi:94292				N-(2-methylcyclohexyl)-5-phenyl-7-(trifluoromethyl)-3-pyrazolo[1,5-a]pyrimidinecarboxamide		InChI=1S/C21H21F3N4O/c1-13-7-5-6-10-16(13)27-20(29)15-12-25-28-18(21(22,23)24)11-17(26-19(15)28)14-8-3-2-4-9-14/h2-4,8-9,11-13,16H,5-7,10H2,1H3,(H,27,29)	402.414	CC1CCCCC1NC(=O)C2=C3N=C(C=C(N3N=C2)C(F)(F)F)C4=CC=CC=C4	ZQGXJOXUZPMWBO-UHFFFAOYSA-N	C21H21F3N4O				lincs	LSM-4920;	;formula	C21H21F3N4O
chebi:119698				N-[[(4S,5R)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		604.781	LUSCQGWIOGZNHP-LXWOLXCRSA-N	C30H40N2O7S2	InChI=1S/C30H40N2O7S2/c1-22-19-32(23(2)21-33)41(36,37)30-17-16-25(13-9-12-24-10-5-6-11-24)18-27(30)39-28(22)20-31(3)40(34,35)29-15-8-7-14-26(29)38-4/h7-8,14-18,22-24,28,33H,5-6,10-12,19-21H2,1-4H3/t22-,23-,28-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)[C@@H](C)CO		chebi:35358		lincs	LSM-31143;	;formula	C30H40N2O7S2
chebi:127444				1-[[(2R,3S)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		581.704	C31H43N5O6	SWAMQWMVKYBBNH-IZVMNLJQSA-N	InChI=1S/C31H43N5O6/c1-20-17-36(21(2)19-37)29(38)25-11-8-12-26(34-30(39)32-22-9-6-5-7-10-22)28(25)42-27(20)18-35(3)31(40)33-23-13-15-24(41-4)16-14-23/h8,11-16,20-22,27,37H,5-7,9-10,17-19H2,1-4H3,(H,33,40)(H2,32,34,39)/t20-,21-,27-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO				lincs	LSM-39002;	;formula	C31H43N5O6
chebi:94105				(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-8'-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]carboxamide		C35H31N3O6	KFKWQMQNIILYJL-HKFRCHOZSA-N	InChI=1S/C35H31N3O6/c36-32(40)27-29-33(41)44-30(22-11-5-2-6-12-22)28(21-9-3-1-4-10-21)38(29)31(23-15-17-24(18-16-23)43-20-19-39)35(27)25-13-7-8-14-26(25)37-34(35)42/h1-18,27-31,39H,19-20H2,(H2,36,40)(H,37,42)/t27-,28-,29-,30+,31+,35-/m0/s1	589.638	C1=CC=C(C=C1)[C@H]2[C@H](OC(=O)[C@H]3N2[C@@H]([C@@]4([C@@H]3C(=O)N)C5=CC=CC=C5NC4=O)C6=CC=C(C=C6)OCCO)C7=CC=CC=C7				lincs	LSM-4712;	;formula	C35H31N3O6
chebi:125444				4-(8-bromo-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline		InChI=1S/C18H21BrN2O/c1-21-8-7-13-9-17(19)18(22-2)10-15(13)16(11-21)12-3-5-14(20)6-4-12/h3-6,9-10,16H,7-8,11,20H2,1-2H3	WPIFRULRSUCIFT-UHFFFAOYSA-N	CN1CCC2=CC(=C(C=C2C(C1)C3=CC=C(C=C3)N)OC)Br	361.276	C18H21BrN2O				lincs	LSM-36935;	;formula	C18H21BrN2O
chebi:77636				fatty acyl-CoA(4-)		C22H31N7O17P3SR	a fatty acyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O	fatty acyl-coenzyme A(4-)		chebi:58342		formula	C22H31N7O17P3SR
chebi:93729				LSM-4225		C15H20O3	InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/t11-,12-,13-,15+/m0/s1	KTEXNACQROZXEV-PWNZVWSESA-N	248.318	CC1=CCC[C@@]2([C@@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C		chebi:73011		lincs	LSM-4225;	;formula	C15H20O3
chebi:37548		chebi:43167	chebi:26001	chebi:8073		phenyl phosphate		phenyl dihydrogen phosphate	InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)	C6H7O4P	CMPQUABWPXYYSH-UHFFFAOYSA-N	OP(O)(=O)Oc1ccccc1	Phenolic phosphate	Phenylphosphoric Acid	174.09110	monophenylphosphate	Phosphoric acid, monophenyl ester	Phenylphosphate				cas	701-64-4;	;pdbechem	HPS;	;kegg	C02734;	;formula	C6H7O4P;	;gmelin	185188;	;um-bbd_compid	c0130;	;beilstein	1910238;	;drugbank	DB03298;	;pmid	22827777	7390970	21242086	23542237;	;reaxys	1910238
chebi:127742				[(1S)-1-(hydroxymethyl)-7-methoxy-1'-methylsulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-(2-pyrazinyl)methanone		485.558	InChI=1S/C23H27N5O5S/c1-33-15-3-4-16-17(11-15)26-21-19(13-29)28(22(30)18-12-24-7-8-25-18)14-23(20(16)21)5-9-27(10-6-23)34(2,31)32/h3-4,7-8,11-12,19,26,29H,5-6,9-10,13-14H2,1-2H3/t19-/m1/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)S(=O)(=O)C)C(=O)C5=NC=CN=C5)CO	CJZRHNNVPHEALW-LJQANCHMSA-N	C23H27N5O5S				lincs	LSM-39299;	;formula	C23H27N5O5S
chebi:95448				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		InChI=1S/C33H38N2O5/c36-27-21-35(19-24-10-12-29(13-11-24)39-28-8-2-1-3-9-28)31-15-14-30(40-32(31)23-38-22-27)18-33(37)34-17-16-25-6-4-5-7-26(25)20-34/h1-13,27,30-32,36H,14-23H2/t27-,30-,31+,32-/m1/s1	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@H]1CC(=O)N5CCC6=CC=CC=C6C5	542.666	C33H38N2O5	HJQSQTAMFLANGO-ZHKQUFGTSA-N		chebi:35618		lincs	LSM-6827;	;formula	C33H38N2O5
chebi:95987				N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		BHKYXVBLKIOFCQ-GOHWNWGWSA-N	InChI=1S/C29H39N3O5/c1-19-16-32(20(2)18-33)29(35)25-14-23(21-10-12-24(36-4)13-11-21)15-30-27(25)37-26(19)17-31(3)28(34)22-8-6-5-7-9-22/h10-15,19-20,22,26,33H,5-9,16-18H2,1-4H3/t19-,20+,26+/m1/s1	C29H39N3O5	509.638	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)C4CCCCC4)[C@@H](C)CO				lincs	LSM-7366;	;formula	C29H39N3O5
chebi:40403				adenosine-5'-phosphate-2',3'-cyclic phosphate		AMP 2',3'-cyclic phosphate	[H][C@]12OP(O)(=O)O[C@@]1([H])[C@@H](O[C@@H]2COP(O)(O)=O)n1cnc2c(N)ncnc12	O(2'),O(3')-hydroxyphosphoryl-O(5')-phosphono-adenosine	InChI=1S/C10H13N5O9P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(23-26(19,20)24-7)4(22-10)1-21-25(16,17)18/h2-4,6-7,10H,1H2,(H,19,20)(H2,11,12,13)(H2,16,17,18)/t4-,6-,7-,10-/m1/s1	C10H13N5O9P2	409.18580	pA>p	HJMBCNJTGVMDOA-KQYNXXCUSA-N		chebi:22251	chebi:19217		pdbechem	A23;	;reaxys	66469;	;formula	C10H13N5O9P2
chebi:95693				N-[[(4S,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@@H](C)CO	InChI=1S/C25H36N4O6S2/c1-18-13-29(19(2)16-30)36(31,32)24-11-10-21(20-8-6-5-7-9-20)12-22(24)35-23(18)14-28(4)37(33,34)25-15-27(3)17-26-25/h8,10-12,15,17-19,23,30H,5-7,9,13-14,16H2,1-4H3/t18-,19-,23-/m0/s1	552.710	CFEPXBTYRQWTEY-YDHSSHFGSA-N	C25H36N4O6S2		chebi:35618		lincs	LSM-7072;	;formula	C25H36N4O6S2
chebi:110985				1-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C	558.686	DYIGNVBEUCFAEB-DCRAHPAHSA-N	InChI=1S/C30H43FN4O5/c1-20-17-35(21(2)19-36)29(37)26-16-25(33-30(38)32-24-11-9-23(31)10-12-24)13-14-27(26)40-22(3)8-6-7-15-39-28(20)18-34(4)5/h9-14,16,20-22,28,36H,6-8,15,17-19H2,1-5H3,(H2,32,33,38)/t20-,21+,22+,28-/m1/s1	C30H43FN4O5		chebi:24995		lincs	LSM-22429;	;formula	C30H43FN4O5
chebi:28036		chebi:20422	chebi:1877		N-4-hydroxyphenylacetylglutamic acid		OC(=O)CCC(NC(=O)Cc1ccc(O)cc1)C(O)=O	281.26134	p-Hydroxyphenylacetylglutamate	p-Hydroxyphenylacetylglutamic acid	C13H15NO6	4-Hydroxyphenylacetylglutamic acid	InChI=1S/C13H15NO6/c15-9-3-1-8(2-4-9)7-11(16)14-10(13(19)20)5-6-12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)(H,19,20)	N-[(4-hydroxyphenyl)acetyl]glutamic acid	4-Hydroxyphenylacetylglutamate	CYRKYXZJUIBBJX-UHFFFAOYSA-N				kegg	C05595;	;formula	C13H15NO6
chebi:30800				phthalate(1-)		165.12290	InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1	OC(=O)c1ccccc1C([O-])=O	2-carboxybenzoate	hydrogen phthalate	C8H5O4	XNGIFLGASWRNHJ-UHFFFAOYSA-M		chebi:26092		beilstein	1876115;	;gmelin	328025;	;formula	C8H5O4;	;reaxys	1876115
chebi:93945				LSM-4526		FQRKTLQLLNVYMI-UHFFFAOYSA-N	C18H21NO5	331.364	InChI=1S/C18H21NO5/c1-22-14-11-13(12-15(23-2)18(14)24-3)8-9-17(21)19-10-6-4-5-7-16(19)20/h5,7-9,11-12H,4,6,10H2,1-3H3	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC=CC2=O				lincs	LSM-4526;	;formula	C18H21NO5
chebi:63612				nelarabine		297.26730	C11H15N5O5	InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1	nelzarabine	Arranon	IXOXBSCIXZEQEQ-UHTZMRCNSA-N	2-Amino-9-beta-D-arabinofuranosyl-6-methoxy-9H-purine	Nelzarabine	COc1nc(N)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	9-(beta-D-arabinofuranosyl)-6-methoxy-9H-purin-2-amine		chebi:26394		kegg	D06488	D05134;	;formula	C11H15N5O5;	;cas	121032-29-9;	;drugbank	DB01280;	;pmid	21190039	21151585	21320002	19825456	22184539	21715318	20616909	20528871	18586926	20796200	63612	21353591	20043113	21730354	21737993;	;reaxys	13568768
chebi:107026				1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		604.781	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43	UBYZDEGPUXBRQE-FMALNZMYSA-N	C35H48N4O5	InChI=1S/C35H48N4O5/c1-24-21-39(25(2)23-40)34(41)30-20-28(37(4)5)17-18-32(30)44-26(3)12-9-10-19-43-33(24)22-38(6)35(42)36-31-16-11-14-27-13-7-8-15-29(27)31/h7-8,11,13-18,20,24-26,33,40H,9-10,12,19,21-23H2,1-6H3,(H,36,42)/t24-,25+,26-,33+/m0/s1		chebi:24995		lincs	LSM-18380;	;formula	C35H48N4O5
chebi:106042				3-ethyl-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine		C12H11N5O2S	InChI=1S/C12H11N5O2S/c1-2-11-13-14-12-16(11)15-10(7-20-12)8-3-5-9(6-4-8)17(18)19/h3-6H,2,7H2,1H3	CCC1=NN=C2N1N=C(CS2)C3=CC=C(C=C3)[N+](=O)[O-]	ITADYLNLPMLBPQ-UHFFFAOYSA-N	289.315				lincs	LSM-17403;	;formula	C12H11N5O2S
chebi:108065				2-cyano-N-(2-furanylmethyl)-2-[3-(4-morpholinyl)-2-quinoxalinyl]acetamide		C1COCCN1C2=NC3=CC=CC=C3N=C2C(C#N)C(=O)NCC4=CC=CO4	C20H19N5O3	QICAHGAQWKVDFT-UHFFFAOYSA-N	377.397	InChI=1S/C20H19N5O3/c21-12-15(20(26)22-13-14-4-3-9-28-14)18-19(25-7-10-27-11-8-25)24-17-6-2-1-5-16(17)23-18/h1-6,9,15H,7-8,10-11,13H2,(H,22,26)				lincs	LSM-19442;	;formula	C20H19N5O3
chebi:53501				D-GalNAc-(1->3)-D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc-(1->3)-[L-Fuc-(1->6)]-D-GalNAc-ol		InChI=1S/C52H89N5O34/c1-14-31(69)39(77)41(79)51(81-14)80-13-22(68)33(71)42(21(8-58)53-16(3)63)87-50-30(57-20(7)67)45(90-49-29(56-19(6)66)44(36(74)25(11-61)85-49)89-47-27(54-17(4)64)37(75)34(72)23(9-59)83-47)43(26(12-62)86-50)88-52-46(40(78)32(70)15(2)82-52)91-48-28(55-18(5)65)38(76)35(73)24(10-60)84-48/h14-15,21-52,58-62,68-79H,8-13H2,1-7H3,(H,53,63)(H,54,64)(H,55,65)(H,56,66)(H,57,67)/t14-,15-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43+,44+,45+,46-,47?,48?,49?,50?,51?,52?/m0/s1	CIHPFIYIIHMXNU-BODOAIGJSA-N	2-acetamido-2-deoxy-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranosyl-(1->3)-[2-acetamido-2-deoxy-D-galactopyranosyl-(1->2)-6-deoxy-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-[6-deoxy-L-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactitol	D-GalpNAc-(1->3)-D-GalpNAc-(1->3)-[D-GalpNAc-(1->2)-L-Fucp-(1->4)]-D-GlcpNAc-(1->3)-[L-Fucp-(1->6)]-D-GalNAc-ol	N-acetyl-D-galactosaminyl-(1->3)-N-acetyl-D-galactosaminyl-(1->3)-[N-acetyl-D-galactosaminyl-(1->2)-L-fucosyl-(1->4)]-N-acetyl-D-glucosaminyl-(1->3)-[L-fucosyl-(1->6)]-N-acetyl-D-galactosaminitol	C52H89N5O34	HPG-Beta2-N8	1328.27620	C[C@@H]1OC(OC[C@@H](O)[C@H](O)[C@H](OC2O[C@H](CO)[C@@H](OC3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](OC3O[C@H](CO)[C@H](O)[C@H](OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O				pmid	2817893;	;formula	C52H89N5O34
chebi:92206				5-nitro-6-(2-propan-2-ylphenyl)sulfonyl-8-quinolinamine		YUVNGBZROXQYQH-UHFFFAOYSA-N	InChI=1S/C18H17N3O4S/c1-11(2)12-6-3-4-8-15(12)26(24,25)16-10-14(19)17-13(7-5-9-20-17)18(16)21(22)23/h3-11H,19H2,1-2H3	C18H17N3O4S	371.412	CC(C)C1=CC=CC=C1S(=O)(=O)C2=C(C3=C(C(=C2)N)N=CC=C3)[N+](=O)[O-]				lincs	LSM-2247;	;formula	C18H17N3O4S
chebi:108041				N-[4-(9H-fluoren-9-yl)-1-piperazinyl]-1-pyridin-4-ylmethanimine		C23H22N4	InChI=1S/C23H22N4/c1-3-7-21-19(5-1)20-6-2-4-8-22(20)23(21)26-13-15-27(16-14-26)25-17-18-9-11-24-12-10-18/h1-12,17,23H,13-16H2	GPZDYTLXFCWDQP-UHFFFAOYSA-N	354.448	C1CN(CCN1C2C3=CC=CC=C3C4=CC=CC=C24)N=CC5=CC=NC=C5				lincs	LSM-19418;	;formula	C23H22N4
chebi:120532				3-ethyl-2-(2-phenylethenyl)-4-quinazolinone		276.333	C18H16N2O	CEGAREJKMWDAQN-UHFFFAOYSA-N	InChI=1S/C18H16N2O/c1-2-20-17(13-12-14-8-4-3-5-9-14)19-16-11-7-6-10-15(16)18(20)21/h3-13H,2H2,1H3	CCN1C(=NC2=CC=CC=C2C1=O)C=CC3=CC=CC=C3				lincs	LSM-31975;	;formula	C18H16N2O
chebi:16869		chebi:14682	chebi:25659	chebi:7737		oleandomycin		Landomycin	C35H61NO12	InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1	CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O	RZPAKFUAFGMUPI-QESOVKLGSA-N	Amimycin	Matromycin	Romicil	687.85830	(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside	Oleandomycin		chebi:25661		cas	3922-90-5;	;kegg	C01946;	;formula	C35H61NO12;	;lipid_maps_instance	LMPK04000007;	;beilstein	74476;	;metacyc	OLEANDOMYCIN
chebi:114533				5-[(2,4-dichlorophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-3-pyrazolyl]-2-furancarboxamide		QIOIROGUXYVJQS-UHFFFAOYSA-N	C1=CC=C(C(=C1)CN2C=CC(=N2)NC(=O)C3=CC=C(O3)COC4=C(C=C(C=C4)Cl)Cl)F	460.286	C22H16Cl2FN3O3	InChI=1S/C22H16Cl2FN3O3/c23-15-5-7-19(17(24)11-15)30-13-16-6-8-20(31-16)22(29)26-21-9-10-28(27-21)12-14-3-1-2-4-18(14)25/h1-11H,12-13H2,(H,26,27,29)		chebi:23697		lincs	LSM-25994;	;formula	C22H16Cl2FN3O3
chebi:128941				4-[[[(2S,3R)-8-[[4-(dimethylamino)-1-oxobutyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		NGHZCWRCBPRMGW-PBDKAQRYSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@@H](C)CO	554.679	C30H42N4O6	InChI=1S/C30H42N4O6/c1-20-16-34(21(2)19-35)29(37)25-15-24(31-28(36)7-6-14-32(3)4)12-13-26(25)40-27(20)18-33(5)17-22-8-10-23(11-9-22)30(38)39/h8-13,15,20-21,27,35H,6-7,14,16-19H2,1-5H3,(H,31,36)(H,38,39)/t20-,21+,27-/m1/s1		chebi:22723		lincs	LSM-40493;	;formula	C30H42N4O6
chebi:37027				(R,R)-2,2'-iminodipropanoic acid		(2R,2'R)-2,2'-azanediyldipropanoic acid	C6H11NO4	(2R,2'R)-2,2'-iminodipropanoic acid	FIOHTMQGSFVHEZ-QWWZWVQMSA-N	161.15588	C[C@@H](N[C@H](C)C(O)=O)C(O)=O	InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1		chebi:857		beilstein	1725224;	;formula	C6H11NO4
chebi:76983				N-sulfonylurea		sulfonylureas	120.08700	sulfonylurea	[*]S(=O)(=O)N([*])C(=O)N([*])[*]	N-sulfonylureas	CN2O3SR4		chebi:35358		wikipedia	Sulfonylurea;	;pmid	23609875	23237384	23594109;	;formula	CN2O3SR4
chebi:85332				dapdiamide B		InChI=1S/C13H22N4O5/c1-3-7(2)11(13(21)22)17-12(20)8(14)6-16-10(19)5-4-9(15)18/h4-5,7-8,11H,3,6,14H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/b5-4+/t7-,8-,11-/m0/s1	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CNC(=O)\\C=C\\C(N)=O)C(O)=O	314.33760	WSFQKSIBZODGPB-RWWNVWANSA-N	3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-L-alanyl-L-isoleucine	C13H22N4O5		chebi:51751	chebi:85331		metacyc	CPD-17540;	;reaxys	20499539;	;formula	C13H22N4O5;	;pmid	19807062	20041689
chebi:128863				N-[[(2R,3S,4S)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylpropanamide		InChI=1S/C23H27FN2O3/c1-4-22(29)25(3)13-20-23(21(14-27)26(20)15(2)28)17-11-9-16(10-12-17)18-7-5-6-8-19(18)24/h5-12,20-21,23,27H,4,13-14H2,1-3H3/t20-,21+,23-/m0/s1	398.471	LFVZONGIIWXQAC-XJUOHMSHSA-N	CCC(=O)N(C)C[C@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CC=CC=C3F	C23H27FN2O3				lincs	LSM-40415;	;formula	C23H27FN2O3
chebi:91992				(1R)-2-(methylamino)-1-phenyl-1-propanol		165.233	InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8?,10-/m0/s1	C10H15NO	KWGRBVOPPLSCSI-HTLJXXAVSA-N	CC([C@@H](C1=CC=CC=C1)O)NC				lincs	LSM-1961;	;formula	C10H15NO
chebi:37540				arabinarate(2-)		arabinarate	C5H7O7		chebi:48918		formula	C5H7O7
chebi:97513				N-[(2S,4aS,12aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide		C28H30FN5O5	LLFGMIFPADLUOD-OPHFCASCSA-N	InChI=1S/C28H30FN5O5/c1-16-22(14-33(2)32-16)31-26(35)13-20-8-9-23-25(39-20)15-38-24-10-7-19(12-21(24)28(37)34(23)3)30-27(36)17-5-4-6-18(29)11-17/h4-7,10-12,14,20,23,25H,8-9,13,15H2,1-3H3,(H,30,36)(H,31,35)/t20-,23-,25-/m0/s1	535.568	CC1=NN(C=C1NC(=O)C[C@@H]2CC[C@H]3[C@@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=CC(=CC=C5)F)C(=O)N3C)C				lincs	LSM-8892;	;formula	C28H30FN5O5
chebi:113993				N-[[(2S,3S)-8-(3-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclobutanecarboxamide		469.549	InChI=1S/C26H32FN3O4/c1-16-13-30(17(2)15-31)26(33)22-11-20(19-8-5-9-21(27)10-19)12-28-24(22)34-23(16)14-29(3)25(32)18-6-4-7-18/h5,8-12,16-18,23,31H,4,6-7,13-15H2,1-3H3/t16-,17-,23+/m0/s1	C26H32FN3O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@@H]1CN(C)C(=O)C4CCC4)[C@@H](C)CO	BTFHKXNDUYKHCV-HKARXFIJSA-N				lincs	LSM-25425;	;formula	C26H32FN3O4
chebi:116705				3-(5-chloro-2-hydroxyphenyl)-3-phenyl-N-[(4-propan-2-yloxyphenyl)methyl]propanamide		InChI=1S/C25H26ClNO3/c1-17(2)30-21-11-8-18(9-12-21)16-27-25(29)15-22(19-6-4-3-5-7-19)23-14-20(26)10-13-24(23)28/h3-14,17,22,28H,15-16H2,1-2H3,(H,27,29)	GKTLATIRVIDXLX-UHFFFAOYSA-N	C25H26ClNO3	423.933	CC(C)OC1=CC=C(C=C1)CNC(=O)CC(C2=CC=CC=C2)C3=C(C=CC(=C3)Cl)O				lincs	LSM-28158;	;formula	C25H26ClNO3
chebi:69960				Metaseglyptorin A		3,4-secocycloarta-4-hydroxy-24-ethyl-25-en-3-oic acid	InChI=1S/C32H54O3/c1-9-23(21(2)3)11-10-22(4)24-14-16-30(8)26-13-12-25(28(5,6)35)31(17-15-27(33)34)20-32(26,31)19-18-29(24,30)7/h22-26,35H,2,9-20H2,1,3-8H3,(H,33,34)/t22-,23?,24-,25+,26+,29-,30+,31-,32+/m1/s1	[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@H](C(C)(C)O)[C@@]4(CCC(O)=O)C[C@@]34CC[C@]12C)[C@H](C)CCC(CC)C(C)=C	XKNFVOLVUYNREE-JEWLOWAJSA-N	486.76940	C32H54O3				pmid	21226514;	;formula	C32H54O3
chebi:106913				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C23H39N3O6S	InChI=1S/C23H39N3O6S/c1-16-14-26(17(2)15-27)23(28)20-12-19(25-33(5,29)30)9-10-21(20)32-18(3)8-6-7-11-31-22(16)13-24-4/h9-10,12,16-18,22,24-25,27H,6-8,11,13-15H2,1-5H3/t16-,17-,18+,22-/m0/s1	485.639	GOTBAIXNEHVFNA-AYMMHLMVSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-18267;	;formula	C23H39N3O6S
chebi:125687				N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-5-iodo-2,3-dimethoxybenzamide		InChI=1S/C16H23IN2O3/c1-4-19-7-5-6-12(19)10-18-16(20)13-8-11(17)9-14(21-2)15(13)22-3/h8-9,12H,4-7,10H2,1-3H3,(H,18,20)/t12-/m0/s1	C16H23IN2O3	418.271	APNNSBJHVTUORL-LBPRGKRZSA-N	CCN1CCC[C@H]1CNC(=O)C2=CC(=CC(=C2OC)OC)I		chebi:51681		lincs	LSM-37256;	;formula	C16H23IN2O3
chebi:125468				10-[3-[4-(2-adamantyl)-1-piperazinyl]propyl]-2-chlorophenothiazine		494.136	YEGURFOMLAJGMB-UHFFFAOYSA-N	C29H36ClN3S	InChI=1S/C29H36ClN3S/c30-24-6-7-28-26(19-24)33(25-4-1-2-5-27(25)34-28)9-3-8-31-10-12-32(13-11-31)29-22-15-20-14-21(17-22)18-23(29)16-20/h1-2,4-7,19-23,29H,3,8-18H2	C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)C5C6CC7CC(C6)CC5C7				lincs	LSM-36960;	;formula	C29H36ClN3S
chebi:123626				N-[(2S,3R)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		C31H42FN5O6	InChI=1S/C31H42FN5O6/c1-21-18-37(22(2)20-38)30(40)17-23-16-26(33-29(39)10-11-36-12-14-42-15-13-36)8-9-27(23)43-28(21)19-35(3)31(41)34-25-6-4-24(32)5-7-25/h4-9,16,21-22,28,38H,10-15,17-20H2,1-3H3,(H,33,39)(H,34,41)/t21-,22-,28-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	LXCWKQPRIQQYET-DQCZWYHMSA-N	599.695				lincs	LSM-35068;	;formula	C31H42FN5O6
chebi:38746				parathion-methyl		Phosphorothioic acid, O,O-dimethyl O-(4-nitrophenyl) ester	RLBIQVVOMOPOHC-UHFFFAOYSA-N	Methyl parathion	Phosphorothioic acid, o,o-dimethyl-o-p-nitrophenyl ester	Dimethyl p-nitrophenyl thiophosphate	InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3	O,O-Dimethyl O-(p-nitrophenyl) thionophosphate	COP(=S)(OC)Oc1ccc(cc1)[N+]([O-])=O	Dimethyl parathion	Methylparathion	O,O-dimethyl O-(4-nitrophenyl) phosphorothioate	263.20700	C8H10NO5PS				pesticides	parathion-methyl;	;kegg	C14228;	;formula	C8H10NO5PS;	;cas	298-00-0;	;beilstein	1914724;	;pmid	24470377	24468856	14188063	17852161	24657944
chebi:6110				Kandelin A-1		Cinchonain-1a-(4beta->8)-catechin	740.664	Kandelin A-1	O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3OC(=O)C[C@H](c5ccc(O)c(O)c5)c43)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	InChI=1S/C39H32O15/c40-19-4-1-14(7-23(19)44)17-11-30(50)52-29-13-27(48)33-34(35(51)37(54-39(33)31(17)29)16-3-6-21(42)25(46)9-16)32-26(47)12-22(43)18-10-28(49)36(53-38(18)32)15-2-5-20(41)24(45)8-15/h1-9,12-13,17,28,34-37,40-49,51H,10-11H2/t17-,28+,34+,35-,36-,37-/m1/s1	NWZBNZUABGSPSN-ZBBQFUFDSA-N	C39H32O15				cas	88903-77-9;	;kegg	C10233;	;knapsack	C00002929;	;formula	C39H32O15
chebi:95933				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(3-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC(=CC=C3)OC)[C@H](C)CO	459.583	GEARZFJDEYGDIT-YCRNBWNJSA-N	C24H37N5O4	InChI=1S/C24H37N5O4/c1-18-13-28(19(2)16-30)24(31)9-6-10-29-21(12-25-26-29)17-33-23(18)15-27(3)14-20-7-5-8-22(11-20)32-4/h5,7-8,11-12,18-19,23,30H,6,9-10,13-17H2,1-4H3/t18-,19+,23+/m0/s1		chebi:24995		lincs	LSM-7312;	;formula	C24H37N5O4
chebi:72404				lysophosphatidylserine 14:2(1-)		LPS 14:2	C20H35NO9P	464.4691	lysophosphatidylserine(14:2)	LPS(14:2)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	Lyso-PS(14:2)		chebi:68497		formula	C20H35NO9P
chebi:47912				S-organyl-L-cysteine		S-organyl-L-cysteine	S-organyl-L-cysteines		chebi:27532	chebi:47910		
chebi:126042				(4-fluorophenyl)-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CCN(CC4)C(=O)C5=CC=C(C=C5)F)CO	437.507	InChI=1S/C25H28FN3O3/c1-28-21-13-18(32-2)7-8-19(21)22-23(28)20(14-30)27-15-25(22)9-11-29(12-10-25)24(31)16-3-5-17(26)6-4-16/h3-8,13,20,27,30H,9-12,14-15H2,1-2H3/t20-/m0/s1	QQXVFLACFWUXCU-FQEVSTJZSA-N	C25H28FN3O3				lincs	LSM-37609;	;formula	C25H28FN3O3
chebi:97414				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyrimidin-5-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3	UHUINQXCHIPGNT-QZMQVMSPSA-N	C24H33N5O4	InChI=1S/C24H33N5O4/c1-16-11-29(12-19-9-25-15-26-10-19)17(2)14-33-22-8-20(27-18(3)30)6-7-21(22)24(31)28(4)13-23(16)32-5/h6-10,15-17,23H,11-14H2,1-5H3,(H,27,30)/t16-,17-,23+/m1/s1	455.551		chebi:24995		lincs	LSM-8793;	;formula	C24H33N5O4
chebi:124874				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		571.592	C29H32F3N5O4	InChI=1S/C29H32F3N5O4/c1-18-14-37(19(2)17-38)28(40)22-5-4-6-23(35-27(39)24-13-33-11-12-34-24)26(22)41-25(18)16-36(3)15-20-7-9-21(10-8-20)29(30,31)32/h4-13,18-19,25,38H,14-17H2,1-3H3,(H,35,39)/t18-,19+,25-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	GICWHENSWCRTTD-HHJKRLRDSA-N				lincs	LSM-36316;	;formula	C29H32F3N5O4
chebi:68046				rel-sodium 2-((1S,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-acetoxy-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,8,9,10,11,11a,11b,12,13,13a-tetradecahydro-1H-phenanthro[2,1-e]isoindol-2(3H,4H,5bH)-yl)acetate		InChI=1S/C31H47NO7.Na/c1-17(33)39-22-15-20-29(4)12-9-11-28(2,3)19(29)10-13-30(20,5)21-14-18(37-7)24-25(31(21,22)6)27(38-8)32(26(24)36)16-23(34)35;/h18-22,27H,9-16H2,1-8H3,(H,34,35);/q;+1/p-1/t18-,19+,20-,21+,22-,27+,29+,30-,31-;/m1./s1	BBHAAZMOYFZRHO-YQLNDFCVSA-M	[Na+].[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)C5=C([C@@H](C[C@@]34[H])OC)C(=O)N(CC([O-])=O)[C@H]5OC)[C@@]1(C)CCCC2(C)C	C31H46NNaO7	567.68920				pmid	21341710;	;formula	C31H46NNaO7
chebi:4669				Divostroside		CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3[C@H](O)C[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@@H](C)[C@H]1O	Sarmentogenin 3-O-alpha-L-diginoside	LEORFFVSVUWAEY-KKFKOBSISA-N	534.683	Divostroside	C30H46O8	InChI=1S/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-26(28)22(31)14-29(3)20(8-10-30(21,29)34)17-11-24(32)36-15-17/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3/t16-,18+,19-,20+,21+,22+,23-,25-,26+,27+,28-,29+,30-/m0/s1		chebi:38092		cas	76704-78-4;	;kegg	C08864;	;knapsack	C00003620;	;formula	C30H46O8
chebi:8623				Ptaerochromenol		InChI=1S/C15H14O5/c1-15(2)4-3-9-12(20-15)6-11(18)13-10(17)5-8(7-16)19-14(9)13/h3-6,16,18H,7H2,1-2H3	C15H14O5	Ptaerochromenol	QLDUXSCWWAQMTC-UHFFFAOYSA-N	CC1(C)Oc2cc(O)c3c(oc(CO)cc3=O)c2C=C1	274.269				cas	17398-11-7;	;kegg	C09029;	;knapsack	C00002441;	;formula	C15H14O5
chebi:1127				2-Hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene)but-2-enoic acid		OC(=O)C(\\O)=C/C=C1\\C(=O)Cc2ccccc12	InChI=1S/C13H10O4/c14-11(13(16)17)6-5-10-9-4-2-1-3-8(9)7-12(10)15/h1-6,14H,7H2,(H,16,17)/b10-5-,11-6+	C13H10O4	XWPYRLHJCKHRRG-JZKFVHIFSA-N	230.217	2-Hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene)but-2-enoic acid		chebi:24789		kegg	C07725;	;formula	C13H10O4
chebi:70729				ceftaroline		604.70500	T 91825	RGFBRLNVZCCMSV-BIRGHMBHSA-N	(6R,7R)-7-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetyl]amino}-3-{[4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	T-91825	InChI=1S/C22H20N8O5S4/c1-3-35-27-13(16-26-21(23)39-28-16)17(31)25-14-18(32)30-15(20(33)34)12(9-36-19(14)30)38-22-24-11(8-37-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H3-,23,25,26,28,31,33,34)/b27-13-/t14-,19-/m1/s1	PPI 0903M	[H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\\c1nsc(N)n1)C([O-])=O	C22H20N8O5S4		chebi:36816	chebi:23066		cas	189345-04-8;	;pmid	23070161	22733066	22547933	22470115	22357801	22903950	22330908	22491687	22354289	22467630	22796201	22903949	22764328	22355258	23023107	16048970	22903952	22398650	22903951	22311935	22294860	22869564	23027193;	;formula	C22H20N8O5S4;	;reaxys	9532372
chebi:88059				ganglioside GQ1(4-)				chebi:79346		formula	
chebi:26718				solanesol		(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol	InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+	C45H74O	631.06850	AFPLNGZPBSKHHQ-MEGGAXOGSA-N	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CO		chebi:25582	chebi:15734		cas	13190-97-1;	;reaxys	1717721;	;formula	C45H74O
chebi:17872		chebi:1275	chebi:19774	chebi:11655		2-oxo-2H-pyran-4,6-dicarboxylic acid		InChI=1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)	184.10306	2-oxo-2H-pyran-4,6-dicarboxylic acid	C7H4O6	VRMXCPVFSJVVCA-UHFFFAOYSA-N	OC(=O)c1cc(oc(=O)c1)C(O)=O	2-Pyrone-4,6-dicarboxylate		chebi:36197		kegg	C03671;	;formula	C7H4O6
chebi:104605				4,4,4-trifluoro-N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C33H46F3N3O5/c1-23-19-39(24(2)22-40)32(42)28-18-27(37-31(41)15-16-33(34,35)36)13-14-29(28)44-25(3)10-8-9-17-43-30(23)21-38(4)20-26-11-6-5-7-12-26/h5-7,11-14,18,23-25,30,40H,8-10,15-17,19-22H2,1-4H3,(H,37,41)/t23-,24+,25-,30+/m1/s1	OMPYFAIFRLVIFJ-ZXPXOXBPSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	621.732	C33H46F3N3O5		chebi:24995		lincs	LSM-15968;	;formula	C33H46F3N3O5
chebi:79795				17beta-Hydroxyandrosta-4,9(11)-dien-3-one		286.40850	C[C@]12CC=C3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O	9(11)-Dehydrotestosterone	InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h8,11,14-15,17,21H,3-7,9-10H2,1-2H3/t14-,15-,17-,18-,19-/m0/s1	C19H26O2	IUFOPOQNYKRRML-FQQAFBJJSA-N				kegg	C15293;	;formula	C19H26O2
chebi:114772				2,4-dichlorobenzoic acid 1,2,4-triazol-1-ylmethyl ester		BNXNZYLIALZAMV-UHFFFAOYSA-N	C10H7Cl2N3O2	InChI=1S/C10H7Cl2N3O2/c11-7-1-2-8(9(12)3-7)10(16)17-6-15-5-13-4-14-15/h1-5H,6H2	C1=CC(=C(C=C1Cl)Cl)C(=O)OCN2C=NC=N2	272.088		chebi:36054		lincs	LSM-26234;	;formula	C10H7Cl2N3O2
chebi:15812		chebi:14191	chebi:4689	chebi:23880		dolichyl beta-D-glucosyl phosphate		alpha-(3-methylbut-2-en-1-yl)-omega-{4-[(beta-D-glucopyranosyloxy)(hydroxy)phosphoryloxy]-2-methylbutyl}poly[(2E)-2-methylbut-2-ene-1,4-diyl]	Dolichyl beta-D-glucosyl phosphate	602.73680	C31H55O9P		chebi:23875	chebi:26185		kegg	C01246	G10618;	;formula	C31H55O9P
chebi:37076				ribonucleoside 5'-triphosphate		ribonucleoside 5'-triphosphates		chebi:37015		formula	
chebi:84744				beta-D-glucosyl-N-(tetracosanoyl)sphingosine		812.25390	POQRWMRXUOPCLD-GZXCKHLVSA-N	N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]tetracosanamide	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	GlcCer(d18:1/24:0)	C48H93NO8	C24 GlcCer	N-(tetracosanoyl)-1-beta-glucosyl-sphing-4-enine	InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,41-43,45-48,50-51,53-55H,3-34,36,38-40H2,1-2H3,(H,49,52)/b37-35+/t41-,42+,43+,45+,46-,47+,48+/m0/s1		chebi:22801		formula	C48H93NO8;	;lipid_maps_instance	LMSP0501AA09
chebi:16136		chebi:5787	chebi:24639	chebi:13356	chebi:45489	chebi:14414	chebi:43058		hydrogen sulfide		dihydrogen monosulfide	[SH2]	Hydrogen-sulfide	H2S	acide sulfhydrique	hydrogen monosulfide	RWSOTUBLDIXVET-UHFFFAOYSA-N	HYDROSULFURIC ACID	sulfure d'hydrogene	InChI=1S/H2S/h1H2	hydrogene sulfure	Schwefelwasserstoff	sulfane	[H]S[H]	hydrogen sulfide	Sulfide	dihydrogen(sulfide)	dihydrogen sulfide	hydrogen sulphide	Hydrogen sulfide	dihydridosulfur	34.08188				wikipedia	Hydrogen_sulfide;	;cas	7783-06-4;	;pdbechem	H2S;	;kegg	C00283;	;gmelin	303;	;formula	H2S;	;um-bbd_compid	c0239;	;beilstein	3535004;	;pmid	18948540	18098324	14654297	19695225	22520971	22448627	16446402	22473176	22378060	15003943	22486842	22004989	18524810	15607739	11788560	22787557;	;knapsack	C00007266;	;molbase	1709
chebi:100498				LSM-11872		InChI=1S/C37H46N4O4/c1-25-21-41(26(2)23-42)37(44)35-34(30-18-12-13-19-31(30)40(35)6)29-17-11-10-16-28(29)24-45-33(25)22-39(5)36(43)32(38(3)4)20-27-14-8-7-9-15-27/h7-19,25-26,32-33,42H,20-24H2,1-6H3/t25-,26+,32-,33+/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@H](CC4=CC=CC=C4)N(C)C)C5=CC=CC=C5N2C)[C@H](C)CO	C37H46N4O4	UJZHWGMAKJZUOC-ZOWCYTSZSA-N	610.787				lincs	LSM-11872;	;formula	C37H46N4O4
chebi:63564				tixocortol pivalate		(11beta)-11,17-dihydroxy-21-((2,2-dimethyl-1-oxopropyl)thio)pregn-4-ene-3,20-dione	C26H38O5S	11beta,17-dihydroxy-21-mercaptopregn-4-ene-3,20-dione 21-pivalate	462.64200	BISFDZNIUZIKJD-XDANTLIUSA-N	Tixocortol 21-pivalate	S-(11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl) 2,2-dimethylpropanethioate	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CSC(=O)C(C)(C)C	InChI=1S/C26H38O5S/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-19,21,28,31H,6-11,13-14H2,1-5H3/t17-,18-,19-,21+,24-,25-,26-/m0/s1	Pivalone		chebi:50784	chebi:51277		kegg	D06171;	;formula	C26H38O5S;	;cas	55560-96-8;	;patent	US4014909	DE2357778;	;pmid	6784736	6784734	6784735	2893715	6261773	154555	21317857	21616561	8977714;	;reaxys	6577822
chebi:79550				alpha-Ethyl-alpha,beta-diphenyl-2-pyridineethanol		C21H21NO	303.39750	InChI=1S/C21H21NO/c1-2-21(23,18-13-7-4-8-14-18)20(17-11-5-3-6-12-17)19-15-9-10-16-22-19/h3-16,20,23H,2H2,1H3	CCC(O)(C(c1ccccc1)c1ccccn1)c1ccccc1	KUBRLJSAJBZZKM-UHFFFAOYSA-N				kegg	C15028;	;formula	C21H21NO
chebi:119837				N,3-dimethyl-5-propyl-N-(2-thiazolylmethyl)-2-benzofurancarboxamide		InChI=1S/C18H20N2O2S/c1-4-5-13-6-7-15-14(10-13)12(2)17(22-15)18(21)20(3)11-16-19-8-9-23-16/h6-10H,4-5,11H2,1-3H3	GSWAFJJYOAKYDQ-UHFFFAOYSA-N	C18H20N2O2S	CCCC1=CC2=C(C=C1)OC(=C2C)C(=O)N(C)CC3=NC=CS3	328.430				lincs	LSM-31281;	;formula	C18H20N2O2S
chebi:76372				5'-CCTTTC-3		Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3ccc(N)cc3=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)cc3=O)n3ccc(N)cc3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O	CUKVADPLJRBLSY-NIYHCSKJSA-N	1715.19630	C60H79N12O37P5	d(C-C-T-T-T-C)	InChI=1S/C60H79N12O37P5/c1-28-19-70(58(81)64-55(28)78)52-16-37(107-110(84,85)94-23-41-34(74)13-49(100-41)67-7-4-31(61)10-46(67)75)43(102-52)25-97-113(90,91)109-39-18-54(72-21-30(3)57(80)66-60(72)83)104-45(39)27-98-114(92,93)108-38-17-53(71-20-29(2)56(79)65-59(71)82)103-44(38)26-96-112(88,89)106-36-15-51(69-9-6-33(63)12-48(69)77)101-42(36)24-95-111(86,87)105-35-14-50(99-40(35)22-73)68-8-5-32(62)11-47(68)76/h4-12,19-21,34-45,49-54,73-74H,13-18,22-27,61-63H2,1-3H3,(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,64,78,81)(H,65,79,82)(H,66,80,83)/t34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,49+,50+,51+,52+,53+,54+/m0/s1	5'-CpCpTpTpTpC-3'	CpCpTpTpTpC	d(CCTTTC)				pmid	9538233;	;formula	C60H79N12O37P5
chebi:6994				Moracin A		InChI=1S/C16H14O5/c1-19-12-6-15(20-2)13-8-14(21-16(13)7-12)9-3-10(17)5-11(18)4-9/h3-8,17-18H,1-2H3	DCCBMAKQGXCAQH-UHFFFAOYSA-N	C16H14O5	COc1cc(OC)c2cc(oc2c1)-c1cc(O)cc(O)c1	286.280	Moracin A				cas	67259-17-0;	;kegg	C08844;	;knapsack	C00002403;	;formula	C16H14O5
chebi:130248				(2-fluorophenyl)-[(2R,3R)-2-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone		404.457	C20H21FN2O4S	CS(=O)(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=C3F)C4=CC=CC=C4)CO	InChI=1S/C20H21FN2O4S/c1-28(26,27)23-17(11-24)18(14-7-3-2-4-8-14)20(23)12-22(13-20)19(25)15-9-5-6-10-16(15)21/h2-10,17-18,24H,11-13H2,1H3/t17-,18+/m0/s1	WBKLPYUDVKUXGC-ZWKOTPCHSA-N				lincs	LSM-41797;	;formula	C20H21FN2O4S
chebi:106186				N-[[(2S,3R)-8-(2-cyclopentylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-pyridinecarboxamide		OOKFQDXWWBGNFU-UMEGOILYSA-N	InChI=1S/C28H34N4O4/c1-19-16-32(20(2)18-33)28(35)24-14-22(9-8-21-6-4-5-7-21)15-30-26(24)36-25(19)17-31(3)27(34)23-10-12-29-13-11-23/h10-15,19-21,25,33H,4-7,16-18H2,1-3H3/t19-,20-,25-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCC3)O[C@@H]1CN(C)C(=O)C4=CC=NC=C4)[C@H](C)CO	490.595	C28H34N4O4		chebi:25529		lincs	LSM-17547;	;formula	C28H34N4O4
chebi:64844		chebi:34078		1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate		Phosphatidic acid(16:0/18:1omega9)	Phosphatidic acid(34:1)	PA(34:1)	1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-phosphate	(2R)-1-(palmitoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate	674.92860	OPVZUEPSMJNLOM-QEJMHMKOSA-N	PA(16:0/18:1omega9)	[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	(2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate	C37H71O8P	Phosphatidic acid(16:0/18:1)	1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-phosphatidic acid	1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate	InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/b18-17-/t35-/m1/s1	PA(16:0/18:1)	PA(16:0/18:1(9Z))		chebi:29089		kegg	C13889;	;hmdb	HMDB07859;	;reaxys	2032466;	;formula	C37H71O8P;	;lipid_maps_instance	LMGP10010032
chebi:97868				N-[(2S,3S,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-methoxybenzenesulfonamide		FUQFZQORNFVFMN-TUKIKUTGSA-N	344.428	COC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCN	C15H24N2O5S	InChI=1S/C15H24N2O5S/c1-21-12-3-2-4-13(9-12)23(19,20)17-14-6-5-11(7-8-16)22-15(14)10-18/h2-4,9,11,14-15,17-18H,5-8,10,16H2,1H3/t11-,14-,15+/m0/s1				lincs	LSM-9247;	;formula	C15H24N2O5S
chebi:91469				4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]-N-(4-pyrrolidin-1-ylpiperidin-1-yl)benzamide		InChI=1S/C28H30N6OS/c35-27(32-34-17-12-23(13-18-34)33-15-3-4-16-33)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)36-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,32,35)(H,29,30,31)	C28H30N6OS	498.645	C1CCN(C1)C2CCN(CC2)NC(=O)C3=CC=C(C=C3)NC4=NC=CC(=N4)C5=CC6=CC=CC=C6S5	NAWSWOOBHGFUTJ-UHFFFAOYSA-N		chebi:22723		lincs	LSM-1229;	;formula	C28H30N6OS
chebi:64808				tetrahydro-4-hydroxyphenylpyruvic acid		ABMPOYCAXJZJJB-UHFFFAOYSA-N	184.18920	OC1CCC(CC(=O)C(O)=O)C=C1	4,7,8,9-tetrahydro-4-hydroxyphenylpyruvic acid	3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoic acid	C9H12O4	InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)		chebi:35910	chebi:35681		formula	C9H12O4
chebi:133483				beta-D-GalNAc-(1->4)-[alpha-Neu5Gc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		[C@@]1(O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O)(O[C@]([C@H](NC(=O)CO)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])C(O)=O	GM2(NeuGc)	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-enyl N-acetyl-beta-D-galactosaminyl-(1->4)-[3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucoside	beta-D-GalNAc-(1->4)-[alpha-Neu5Gc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	C50H86N3O27R	1161.224		chebi:36541		pmid	2449247	3571288;	;formula	C50H86N3O27R
chebi:118756				N-[(3,5-difluorophenyl)methyl]-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		COC1=CC=CC=C1S(=O)(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=CC(=C3)F)F	C22H24F2N2O6S	InChI=1S/C22H24F2N2O6S/c1-31-19-4-2-3-5-21(19)33(29,30)26-18-7-6-17(32-20(18)13-27)11-22(28)25-12-14-8-15(23)10-16(24)9-14/h2-10,17-18,20,26-27H,11-13H2,1H3,(H,25,28)/t17-,18+,20+/m0/s1	482.499	VAIOXDFGBLKFCW-NLWGTHIKSA-N		chebi:35358		lincs	LSM-30205;	;formula	C22H24F2N2O6S
chebi:87769				lithocholyl-CoA		[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7(CC[C@@]56[H])[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	MHVCMYOMCROIEL-FYYKUXHTSA-N	C45H74N7O18P3S	1126.094	lithocholoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha-hydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	lithocholoyl-coenzyme A	InChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t25-,26-,27-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1	lithocholyl-coenzyme A		chebi:23218		pmid	11980911;	;formula	C45H74N7O18P3S;	;metacyc	CPD-10557
chebi:85512				5-amino-5-(4-hydroxybenzyl)-6-((2,3,4,5-tetrahydroxypentyl)amino)dihydropyrimidine-2,4-dione(1+)		InChI=1S/C16H22N4O7/c17-16(5-8-1-3-9(22)4-2-8)13(19-15(27)20-14(16)26)18-6-10(23)12(25)11(24)7-21/h1-4,10-12,21-25H,5-7,17H2,(H2,18,19,20,26,27)/p+1/t10-,11+,12-,16?/m0/s1	1-({5-azaniumyl-5-[(4-hydroxyphenyl)methyl]-2,6-dioxo-1,2,5,6-tetrahydropyrimidin-4-yl}amino)-1-deoxy-D-ribitol	C16H23N4O7	XETIGMNRSOUDLK-USDBNLMRSA-O	383.37590	[NH3+]C1(Cc2ccc(O)cc2)C(=O)NC(=O)N\\C1=N\\C[C@H](O)[C@H](O)[C@H](O)CO				pmid	25781338;	;formula	C16H23N4O7
chebi:94853				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		594.701	InChI=1S/C35H38N4O5/c1-24-20-39(25(2)23-40)35(42)30-10-7-11-31(37-34(41)27-16-18-36-19-17-27)33(30)44-32(24)22-38(3)21-26-12-14-29(15-13-26)43-28-8-5-4-6-9-28/h4-19,24-25,32,40H,20-23H2,1-3H3,(H,37,41)/t24-,25+,32+/m0/s1	ACSVFUACEODJDN-BRUQSJHLSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	C35H38N4O5		chebi:35618		lincs	LSM-6072;	;formula	C35H38N4O5
chebi:24311				glutaconyl-CoA		glutaconyl-CoAs		chebi:19573		
chebi:24026				fatty alcohol		Fettalkohole	fatty alcohols	fatty alcohol	alcool gras	Fettalkohol		chebi:30879		formula	;	;lipid_maps_class	LMFA05
chebi:66288				quercetin 3-O-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside		InChI=1S/C27H30O16/c1-8-17(33)21(37)25(43-26-22(38)20(36)18(34)15(7-28)41-26)27(39-8)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18+,20-,21+,22+,25+,26-,27-/m0/s1	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-2-O-beta-D-glucopyranosyl-alpha-L-mannopyranoside	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@H]1O)Oc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1	C27H30O16	DFNXNCCYQRPZMD-ZDOVWLMSSA-N	610.51750				hmdb	HMDB40486;	;pmid	11738417;	;formula	C27H30O16;	;reaxys	4898872
chebi:111089				1-cyclohexyl-3-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C30H50N4O5	546.743	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C	VUABGABXFJSUSX-HIAVRWOZSA-N	InChI=1S/C30H50N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h14-15,17,21-24,28,35H,6-13,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22-,23+,28+/m0/s1		chebi:24995		lincs	LSM-22532;	;formula	C30H50N4O5
chebi:79764				3-methoxyestra-1,3,5(10)-trien-16beta-ol		COc1ccc2[C@H]3CC[C@]4(C)C[C@@H](O)C[C@H]4[C@@H]3CCc2c1	286.40850	16beta-Estradiol-3-methyl ether	SLNMIOMHGWEGBR-QHWILLEASA-N	InChI=1S/C19H26O2/c1-19-8-7-16-15-6-4-14(21-2)9-12(15)3-5-17(16)18(19)10-13(20)11-19/h4,6,9,13,16-18,20H,3,5,7-8,10-11H2,1-2H3/t13-,16+,17+,18-,19+/m0/s1	C19H26O2	3-methoxyestra-1,3,5(10)-trien-16beta-ol				cas	1229-33-0;	;kegg	C15262;	;reaxys	3143665;	;formula	C19H26O2
chebi:69156				pouoside G		752.92840	[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\\C(C)=C\\C[C@@H](O)\\C=C(/C)[C@H](C[C@@H]2[C@@](C)(O)C=CC(=O)C2(C)C)OC(C)=O)C1(C)C	LLVHMDSTXLJMNS-UVPXAHHPSA-N	InChI=1S/C40H64O13/c1-22(11-13-26(44)19-23(2)27(50-24(3)42)20-30-37(5,6)31(45)15-17-39(30,9)49)12-14-29-38(7,8)32(16-18-40(29,10)53-25(4)43)52-36-35(48)34(47)33(46)28(21-41)51-36/h11,15,17,19,26-30,32-36,41,44,46-49H,12-14,16,18,20-21H2,1-10H3/b22-11+,23-19+/t26-,27+,28-,29+,30+,32+,33+,34+,35-,36+,39+,40+/m1/s1	C40H64O13				pmid	22148280;	;formula	C40H64O13
chebi:16702		chebi:12528	chebi:7343		N-sulfo-D-glucosamine		PRDZVHCOEWJPOB-IVMDWMLBSA-N	2-deoxy-2-sulfoamino-D-glucopyranose	C6H13NO8S	259.23536	N-Sulfo-D-glucosamine	OC[C@H]1OC(O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O	InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4-,5-,6?/m1/s1				kegg	C01075;	;reaxys	10446611;	;formula	C6H13NO8S;	;pmid	5775690	22846255
chebi:113569				N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-tetrazolyl)acetamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)C)[C@H](C)CO	C21H31N7O4	FEGVFSOLSHLDDV-QMTMVMCOSA-N	445.516	InChI=1S/C21H31N7O4/c1-14-9-28(15(2)12-29)21(31)8-16-7-17(23-20(30)11-27-13-22-24-25-27)5-6-18(16)32-19(14)10-26(3)4/h5-7,13-15,19,29H,8-12H2,1-4H3,(H,23,30)/t14-,15+,19+/m0/s1				lincs	LSM-25001;	;formula	C21H31N7O4
chebi:74297				(9Z,11E)-octadecadienoyl-CoA(4-)		CCCCCC\\C=C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(9Z,11E)-octadecadienoyl-CoA	1025.93300	InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-12,26-28,32-34,38,49-50H,4-8,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b10-9+,12-11-/t28-,32-,33-,34+,38-/m1/s1	(9Z,11E)-octadecadienoyl-coenzyme A(4-)	AHZCZESKRQDJSS-CQBJTUNBSA-J	C39H62N7O17P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,11E)-octadeca-9,11-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}		chebi:77330	chebi:84949		pmid	10872837;	;formula	C39H62N7O17P3S
chebi:3254				C-Protein		[*]NC(=O)CNC([*])=O	C-Protein	100.076	C3H4N2O2R2				kegg	C01560;	;formula	C3H4N2O2R2
chebi:36281				caffeic acid		180.15740	3-(3,4-dihydroxyphenyl)prop-2-enoic acid	QAIPRVGONGVQAS-UHFFFAOYSA-N	InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)	C9H8O4	OC(=O)C=Cc1ccc(O)c(O)c1		chebi:24689		lincs	LSM-5272;	;kegg	C01481;	;hmdb	HMDB01964;	;formula	C9H8O4;	;beilstein	2210883;	;pmid	18314336	18482095	8340025	15778121	18061431	11373473	20542693;	;reaxys	2210883
chebi:119126				N-[(2R,3R,6R)-6-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C25H28N2O6/c28-13-23-20(27-25(30)17-5-8-21-22(11-17)32-14-31-21)7-6-19(33-23)12-24(29)26-18-9-15-3-1-2-4-16(15)10-18/h1-5,8,11,18-20,23,28H,6-7,9-10,12-14H2,(H,26,29)(H,27,30)/t19-,20-,23+/m1/s1	C25H28N2O6	C1C[C@H]([C@@H](O[C@H]1CC(=O)NC2CC3=CC=CC=C3C2)CO)NC(=O)C4=CC5=C(C=C4)OCO5	KTXYXNLRJUMWJA-VIZSFHNOSA-N	452.501				lincs	LSM-30575;	;formula	C25H28N2O6
chebi:110535				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	InChI=1S/C25H32F3N5O4/c1-16-13-33(10-7-25(26,27)28)17(2)15-37-21-6-5-18(31-23(34)20-12-29-8-9-30-20)11-19(21)24(35)32(3)14-22(16)36-4/h5-6,8-9,11-12,16-17,22H,7,10,13-15H2,1-4H3,(H,31,34)/t16-,17-,22-/m1/s1	523.549	FJNIMBQBUGHQNO-DRSNIGMVSA-N	C25H32F3N5O4		chebi:24995		lincs	LSM-21982;	;formula	C25H32F3N5O4
chebi:48699				2-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]propan-2-ol		OKPMYXNNCIXWPF-UHFFFAOYSA-N	CC1=CCC(C2=CCCC(C2)C(C)(C)O)C1(C)C	InChI=1S/C17H28O/c1-12-9-10-15(16(12,2)3)13-7-6-8-14(11-13)17(4,5)18/h7,9,14-15,18H,6,8,10-11H2,1-5H3	248.40362	2-[3-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-propan-2-ol	2-[3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]propan-2-ol	C17H28O		chebi:48836	chebi:26878		patent	EP1849759;	;formula	C17H28O
chebi:123985				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		InChI=1S/C25H33N3O6S/c1-17-14-28(18(2)16-29)25(31)21-13-20(26-24(30)12-19-8-6-5-7-9-19)10-11-22(21)34-23(17)15-27(3)35(4,32)33/h5-11,13,17-18,23,29H,12,14-16H2,1-4H3,(H,26,30)/t17-,18-,23-/m1/s1	C25H33N3O6S	503.613	DSCRZSGNLFEQTL-PMAPCBKXSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO		chebi:22160		lincs	LSM-35427;	;formula	C25H33N3O6S
chebi:17422		chebi:12726	chebi:7875	chebi:12729	chebi:21998		P(1),P(4)-bis(5'-adenosyl) tetraphosphate		C20H28N10O19P4	bis(5'-adenylyl) diphosphate	YOAHKNVSNCMZGQ-XPWFQUROSA-N	adenosine(5')tetraphospho(5')adenosine	836.38736	A(5')p4(5')A	InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	AppppA	(ppA)2	P1,P4-Bis(5'-adenosyl) tetraphosphate		chebi:63738		pdbechem	B4P;	;kegg	C01260;	;formula	C20H28N10O19P4
chebi:8922				Rutecarpine		287.316	C18H13N3O	O=c1n2CCc3c([nH]c4ccccc34)-c2nc2ccccc12	InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2	ACVGWSKVRYFWRP-UHFFFAOYSA-N	Rutecarpine				cas	84-26-4;	;kegg	C09238;	;knapsack	C00001766;	;formula	C18H13N3O
chebi:67622				(+)-(7'S,8S,8'S)-3',4-dihydroxy-2',3,4',5-tetramethoxy-6',9-epoxy-2,7'-cyclolignan-9'-ol		InChI=1S/C22H26O8/c1-26-14-6-10-5-11-9-30-13-7-15(27-2)20(25)22(29-4)18(13)17(12(11)8-23)16(10)21(28-3)19(14)24/h6-7,11-12,17,23-25H,5,8-9H2,1-4H3/t11-,12-,17+/m1/s1	VCZWWJGHKZTTAS-QFSBIZTOSA-N	418.43700	C22H26O8	COc1cc2C[C@@H]3COc4cc(OC)c(O)c(OC)c4[C@@H]([C@@H]3CO)c2c(OC)c1O	(7S,13S,14S)-14-(hydroxymethyl)-1,3,10,12-tetramethoxy-6,7,8,13-tetrahydro-7,13-methanodibenzo[b,e]oxonine-2,11-diol		chebi:15734	chebi:35618		pmid	21469695;	;formula	C22H26O8;	;reaxys	21559776
chebi:107247				2-(2-furanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one		272.324	C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)C4=CC=CO4	InChI=1S/C14H12N2O2S/c17-13-11-8-4-1-2-6-10(8)19-14(11)16-12(15-13)9-5-3-7-18-9/h3,5,7H,1-2,4,6H2,(H,15,16,17)	JCOZCJBKRYCGGJ-UHFFFAOYSA-N	C14H12N2O2S				lincs	LSM-18601;	;formula	C14H12N2O2S
chebi:76328				omega-oxo fatty acid		omega-keto fatty acid	omega-oxo fatty acids	omega-keto fatty acids		chebi:17478	chebi:59644		
chebi:128263				(6S,7S,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C28H31N3O3/c32-19-25-28(23-12-10-21(11-13-23)9-8-20-5-2-1-3-6-20)24-17-30(18-27(34)31(24)25)26(33)15-22-7-4-14-29-16-22/h4,7,10-14,16,20,24-25,28,32H,1-3,5-6,15,17-19H2/t24-,25-,28+/m1/s1	C28H31N3O3	C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CN=CC=C5	LTPPVAHCAPZBBO-SKVJQKLOSA-N	457.565				lincs	LSM-39818;	;formula	C28H31N3O3
chebi:108076				3-(4-methoxyanilino)-1-(3,4,5-trimethoxyphenyl)-2-propen-1-one		343.374	InChI=1S/C19H21NO5/c1-22-15-7-5-14(6-8-15)20-10-9-16(21)13-11-17(23-2)19(25-4)18(12-13)24-3/h5-12,20H,1-4H3	IBIXFMIFCOIBJZ-UHFFFAOYSA-N	C19H21NO5	COC1=CC=C(C=C1)NC=CC(=O)C2=CC(=C(C(=C2)OC)OC)OC		chebi:35618		lincs	LSM-19453;	;formula	C19H21NO5
chebi:95352				docosa-4,7,10,13,16,19-hexaenoic acid ethyl ester		356.542	InChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h5-6,8-9,11-12,14-15,17-18,20-21H,3-4,7,10,13,16,19,22-23H2,1-2H3	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC	ITNKVODZACVXDS-UHFFFAOYSA-N	C24H36O2		chebi:35748		lincs	LSM-6728;	;formula	C24H36O2
chebi:68261				platensimycin A2 methyl ester		471.49970	methyl 2,4-dihydroxy-3-({3-[(1S,4aR,6S,7R,9S,9aR,11R)-11-hydroxy-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)benzoate	C25H29NO8	InChI=1S/C25H29NO8/c1-23(8-7-17(29)26-18-14(27)5-4-12(19(18)30)22(32)33-3)16(28)6-9-25-11-24(2)13(21(25)31)10-15(34-24)20(23)25/h4-6,9,13,15,20-21,27,30-31H,7-8,10-11H2,1-3H3,(H,26,29)/t13-,15+,20+,21-,23-,24+,25+/m1/s1	CSEORCWUBZJLKU-DORBYWMYSA-N	[H][C@@]12C[C@]3([H])[C@@H](O)[C@]4(C[C@]3(C)O1)C=CC(=O)[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)OC)c1O)[C@]24[H]		chebi:35681	chebi:36054	chebi:29347	chebi:3992	chebi:37407		pmid	21214253;	;formula	C25H29NO8
chebi:66694				melophlin S		351.52340	(3Z)-3-(1-hydroxy-5-methyltetradecylidene)-1,5-dimethylpyrrolidine-2,4-dione	CCCCCCCCCC(C)CCC\\C(O)=C1/C(=O)C(C)N(C)C1=O	C21H37NO3	InChI=1S/C21H37NO3/c1-5-6-7-8-9-10-11-13-16(2)14-12-15-18(23)19-20(24)17(3)22(4)21(19)25/h16-17,23H,5-15H2,1-4H3/b19-18-	WGGHNDTUKMWTHN-HNENSFHCSA-N		chebi:33823	chebi:74223		reaxys	10383543;	;formula	C21H37NO3;	;pmid	16755057
chebi:89391				PC(20:0/22:4(7Z,10Z,13Z,16Z))		DTROTNUOFDHYFZ-OCTIYZTESA-N	PC(20:0/22:4w6)	InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,48H,6-13,15,17-19,21,23-24,26,28-30,32,34-47H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t48-/m1/s1	PC(20:0/22:4n6)	C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	866.243	Lecithin	Phosphatidylcholine(20:0/22:4)	PC(20:0/22:4)	Phosphatidylcholine(42:4)	GPCho(42:4)	C50H92NO8P	PC aa C42:4	GPCho(20:0/22:4)	1-Arachidonyl-2-adrenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(20:0/22:4n6)	GPCho(20:0/22:4n6)	GPCho(20:0/22:4w6)	(2-{[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(icosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	PC(42:4)	Phosphatidylcholine(20:0/22:4w6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08285;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H92NO8P;	;pmid	24023812
chebi:103086				LSM-14431		560.728	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4CCCCC4)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C33H44N4O4/c1-22-18-37(23(2)20-38)32(39)31-30(27-16-10-11-17-28(27)36(31)4)26-15-9-8-12-24(26)21-41-29(22)19-35(3)33(40)34-25-13-6-5-7-14-25/h8-12,15-17,22-23,25,29,38H,5-7,13-14,18-21H2,1-4H3,(H,34,40)/t22-,23+,29+/m1/s1	INXMEFHWZGRULI-AFKLWXAFSA-N	C33H44N4O4		chebi:46867		lincs	LSM-14431;	;formula	C33H44N4O4
chebi:38712				2-mercaptosuccinate		C4H4O4S	2-mercaptobutanedioate	InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-2	148.13816	2-sulfanylbutanedioate	[O-]C(=O)CC(S)C([O-])=O	NJRXVEJTAYWCQJ-UHFFFAOYSA-L		chebi:38710	chebi:61336		beilstein	4986676;	;gmelin	327565;	;formula	C4H4O4S
chebi:31202				amfenac sodium hydrate		sodium (2-amino-3-benzoylphenyl)acetate monohydrate	295.26570	sodium (2-amino-3-benzoylphenyl)acetate--water (1/1)	InChI=1S/C15H13NO3.Na.H2O/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10;;/h1-8H,9,16H2,(H,17,18);;1H2/q;+1;/p-1	amfenac sodium	AHR-5850D	2-amino-3-benzoylbenzeneacetic acid, monosodium salt, monohydrate	O.[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccccc1	C15H14NNaO4	QZNJPJDUBTYMRS-UHFFFAOYSA-M				cas	61618-27-7;	;kegg	D01788;	;pmid	7122676	6471132	8376494;	;formula	C15H14NNaO4;	;reaxys	13313120
chebi:74289				(17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA(4-)		C53H86N7O17P3S	InChI=1S/C53H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h8-9,11-12,14-15,17-18,40-42,46-48,52,63-64H,4-7,10,13,16,19-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-4/b9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-coenzyme A(4-)	all-cis-(omega-6)-dotriacontatetraenoyl-CoA(4-)	1218.27300	(17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	AZSLDHILIKNKKU-CCCQGKLYSA-J	C32:4(omega-6)-CoA(4-)		chebi:77330		formula	C53H86N7O17P3S
chebi:77308				ethylenebis(dithiocarbamate)		ethane-1,2-diyldicarbamodithioate	[S-]C(=S)NCCNC([S-])=S	210.36500	C4H6N2S4	AWYFNIZYMPNGAI-UHFFFAOYSA-L	ethylenebis(dithiocarbamic acid)(2-)	InChI=1S/C4H8N2S4/c7-3(8)5-1-2-6-4(9)10/h1-2H2,(H2,5,7,8)(H2,6,9,10)/p-2		chebi:84292		formula	C4H6N2S4
chebi:30191				alpha-aluminium oxide		alpha-alumina	Korund	Al2O3 (corundum type)	aluminium(III) oxide (corundum type)	corundum	alpha-Al2O3	Al2O3	alpha-Aluminiumoxid		chebi:30187		cas	1302-74-5;	;gmelin	81283	33897;	;formula	Al2O3
chebi:110207				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(3-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C25H29N3O5	MRXIFVFTBXIAKP-NARIEAHCSA-N	451.516	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CN=CC=C5	InChI=1S/C25H29N3O5/c29-14-22-25-20(10-18(32-22)11-23(30)27-13-16-2-1-7-26-12-16)19-9-17(5-6-21(19)33-25)28-24(31)8-15-3-4-15/h1-2,5-7,9,12,15,18,20,22,25,29H,3-4,8,10-11,13-14H2,(H,27,30)(H,28,31)/t18-,20-,22+,25+/m1/s1				lincs	LSM-21656;	;formula	C25H29N3O5
chebi:72967				N-eicosanoylsphingosine 1-phosphate(2-)		InChI=1S/C38H76NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(41)39-36(35-45-46(42,43)44)37(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,36-37,40H,3-30,32,34-35H2,1-2H3,(H,39,41)(H2,42,43,44)/p-2/b33-31+/t36-,37+/m0/s1	QDXTYNOQCQVNET-NUKVNZTCSA-L	N-eicosanoylsphing-4-enine-1-phosphate	671.97100	C38H74NO6P	N-icosanoylsphingosine 1-phosphate(2-)	N-icosanoylsphing-4-enine-1-phosphate(2-)	CerP(d18:1/20:0)	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])([O-])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	(2S,3R,4E)-3-hydroxy-2-(icosanoylamino)octadec-4-en-1-yl phosphate	N-(eicosanoyl)sphing-4-enine-1-phosphate		chebi:57674		formula	C38H74NO6P
chebi:27773		chebi:10475	chebi:23291		cis-3-enoyl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C/[*]	834.60000	C25H39N7O17P3SR	cis-3-Enoyl-CoA		chebi:20012		kegg	C05057;	;formula	C25H39N7O17P3SR
chebi:103931				(4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O5-[3-(4,4-diphenyl-1-piperidinyl)propyl] ester O3-methyl ester		C36H39N3O6	InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3/t33-/m0/s1	SVJMLYUFVDMUHP-XIFFEERXSA-N	609.713	CC1=C([C@@H](C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC				lincs	LSM-15284;	;formula	C36H39N3O6
chebi:123415				2-ethoxy-N-(2-hydroxyphenyl)benzamide		CCOC1=CC=CC=C1C(=O)NC2=CC=CC=C2O	C15H15NO3	257.285	IRLUOHGSVLDVLW-UHFFFAOYSA-N	InChI=1S/C15H15NO3/c1-2-19-14-10-6-3-7-11(14)15(18)16-12-8-4-5-9-13(12)17/h3-10,17H,2H2,1H3,(H,16,18)		chebi:22702		lincs	LSM-34857;	;formula	C15H15NO3
chebi:105028				4-bromobenzoic acid [[amino(pyridin-4-yl)methylidene]amino] ester		InChI=1S/C13H10BrN3O2/c14-11-3-1-10(2-4-11)13(18)19-17-12(15)9-5-7-16-8-6-9/h1-8H,(H2,15,17)	PKILLTJAGYUDIJ-UHFFFAOYSA-N	C13H10BrN3O2	320.141	C1=CC(=CC=C1C(=O)ON=C(C2=CC=NC=C2)N)Br				lincs	LSM-16391;	;formula	C13H10BrN3O2
chebi:83485				dimethachlor OXA		MHGMSAFPNAKIRZ-UHFFFAOYSA-N	251.27840	InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)	COCCN(C(=O)C(O)=O)c1c(C)cccc1C	[(2,6-dimethylphenyl)(2-methoxyethyl)amino](oxo)acetic acid	C13H17NO4		chebi:25698	chebi:25384		formula	C13H17NO4
chebi:89228				(2R,3R)-2-hydroxy-3-methylpentanoic acid		HMVA	(2R,3R)-2-hydroxy-3-methyl-pentanoate	132.158	(2R,3R)-2-hydroxy-3-methylvaleric acid	2R-hydroxy-3R-methyl-pentanoic acid	C6H12O3	(2R,3R)-isoleucic acid	2-Hydroxy-3-methyl-valeric acid	2-Hydroxy-3-methyl-pentanoic acid	2-Hydroxy-3-methyl-pentanoate	2-Hydroxy-3-methylvaleric acid	(R,R)-isoleucic acid	2-Hydroxy-3-methylpentanoate	2-Hydroxy-3-methyl-Valerate	A-Hydroxy-b-methylvalerate	A-Hydroxy-b-methylvaleric acid	InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5-/m1/s1	(2R,3R)-2-hydroxy-3-methylpentanoate	O[C@H]([C@@H](CC)C)C(O)=O	(2R,3R)-2-hydroxy-3-methyl-pentanoic acid	alpha-Hydroxy-beta-methylvaleric acid	alpha-Hydroxy-beta-methylvalerate	(2R,3R)-2-hydroxy-3-methylpentanoic acid	RILPIWOPNGRASR-RFZPGFLSSA-N	2-Hydroxy-3-methylvalerate		chebi:17893	chebi:133083		pmid	1429566	22308371	24023812;	;hmdb	HMDB00317;	;reaxys	1721799;	;formula	C6H12O3;	;lipid_maps_instance	LMFA01050380
chebi:57997				6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol zwitterion		[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+])OC([*])=O	a 6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol	(1R,2R,3S,4R,5R,6R)-2-[(2-ammonio-2-deoxy-alpha-D-glucopyranosyl)oxy]-3,4,5,6-tetrahydroxycyclohexyl 2,3-bis(alkanoyloxy)propyl phosphate	6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol zwitterions	549.37450	C17H28NO17PR2				formula	C17H28NO17PR2
chebi:52973				ergosteryl 3-beta-D-glucoside		[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)\\C=C\\[C@H](C)C(C)C	InChI=1S/C34H54O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-10,19-21,23,25-32,35-38H,11-18H2,1-6H3/b8-7+/t20-,21+,23-,25+,26-,27-,28+,29+,30-,31+,32+,33-,34+/m0/s1	558.78900	MKZPNGBJJJZJMI-GBLVNJONSA-N	(3beta,22E)-ergosta-5,7,22-trien-3-yl beta-D-glucopyranoside	C34H54O6		chebi:37424		beilstein	66840;	;formula	C34H54O6
chebi:105102				1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methylideneamino]-4-triazolecarboxamide		436.357	MNXHJBKLZVSKQD-UHFFFAOYSA-N	C1OC2=C(O1)C=C(C=C2)C3=C(N=NN3C4=NON=C4N)C(=O)NN=CC5=CC=C(C=C5)F	C19H13FN8O4	InChI=1S/C19H13FN8O4/c20-12-4-1-10(2-5-12)8-22-24-19(29)15-16(11-3-6-13-14(7-11)31-9-30-13)28(27-23-15)18-17(21)25-32-26-18/h1-8H,9H2,(H2,21,25)(H,24,29)				lincs	LSM-16465;	;formula	C19H13FN8O4
chebi:84978				2-ethylacrylic acid		C5H8O2	100.11580	2-Ethylpropenoic acid	alpha-methylene-butanoic acid	2-methylidenebutanoic acid	2-ethyl-2-propenoic acid	WROUWQQRXUBECT-UHFFFAOYSA-N	InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h2-3H2,1H3,(H,6,7)	CCC(=C)C(O)=O		chebi:79020		hmdb	HMDB01862;	;formula	C5H8O2;	;lipid_maps_instance	LMFA01020111;	;cas	3586-58-1;	;reaxys	1740925;	;pmid	12270159	15139309
chebi:69012				cneorin-NP36		InChI=1S/C30H46O3/c1-17(23-24(32-23)25-27(4,5)33-25)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21,23-25H,10-16H2,1-8H3/t17-,18+,19+,21+,23+,24+,25+,28-,29+,30-/m1/s1	C[C@@H]([C@@H]1O[C@@H]1C1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	(13alpha,14beta,17alpha,20R,22S,23S,24S)-22,23:24,25-diepoxylanost-7-en-3-one	C30H46O3	454.68440	AQUMMBMETGRMAU-LQJOTZTKSA-N		chebi:32955	chebi:36130		pmid	21954912;	;formula	C30H46O3;	;reaxys	6540956
chebi:79416				5alpha-Androstane-2beta-fluoro-17beta-ol-3-one acetate		C21H31FO3	InChI=1S/C21H31FO3/c1-12(23)25-19-7-6-15-14-5-4-13-10-18(24)17(22)11-21(13,3)16(14)8-9-20(15,19)2/h13-17,19H,4-11H2,1-3H3/t13-,14-,15-,16-,17-,19-,20-,21-/m0/s1	350.46740	(2beta,5alpha,17beta)-17-(Acetyloxy)-2-fluoro-androstan-3-one	CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@@H](F)C[C@]4(C)[C@H]3CC[C@]12C	WACIVNIHJKQSFP-NSFMUAGPSA-N				kegg	C14889;	;formula	C21H31FO3
chebi:81694				2,2',3-trihydroxy-3'-methoxy-5,5'-dicarboxybiphenyl		IOAGJFSRYOGIAF-UHFFFAOYSA-N	320.25100	InChI=1S/C15H12O8/c1-23-11-5-7(15(21)22)3-9(13(11)18)8-2-6(14(19)20)4-10(16)12(8)17/h2-5,16-18H,1H3,(H,19,20)(H,21,22)	C15H12O8	COc1cc(cc(c1O)-c1cc(cc(O)c1O)C(O)=O)C(O)=O				kegg	C18348;	;formula	C15H12O8
chebi:123185				N-(5-chloro-2-pyridinyl)-4H-thieno[3,2-c][1]benzopyran-2-carboxamide		C1C2=C(C3=CC=CC=C3O1)SC(=C2)C(=O)NC4=NC=C(C=C4)Cl	InChI=1S/C17H11ClN2O2S/c18-11-5-6-15(19-8-11)20-17(21)14-7-10-9-22-13-4-2-1-3-12(13)16(10)23-14/h1-8H,9H2,(H,19,20,21)	MQEIINXDSUUUBD-UHFFFAOYSA-N	C17H11ClN2O2S	342.801				lincs	LSM-34627;	;formula	C17H11ClN2O2S
chebi:3383				caranine		271.31112	C16H17NO3	9,10-methylenedioxygalanth-3(12)-en-1alpha-ol	InChI=1S/C16H17NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1,5-6,12,15-16,18H,2-4,7-8H2/t12-,15-,16-/m1/s1	2-deoxylycorine	[H][C@]12[C@H](O)CC=C3CCN(Cc4cc5OCOc5cc14)[C@@]23[H]	XKYSLILSDJBMCU-DAXOMENPSA-N	Caranine	(1R,12bS,12cS)-1,2,4,5,12b,12c-hexahydro-7H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridin-1-ol		chebi:35681		cas	477-12-3;	;kegg	C08521;	;formula	C16H17NO3;	;beilstein	30363;	;pmid	22615606	15587597	6065044;	;knapsack	C00001565;	;reaxys	30363
chebi:132350				triptobenzene D		AVELPKSDGFIWLJ-PXNSSMCTSA-N	C20H26O2	18-norabieta-3,8,11,13-tetraene-3-oic acid	298.420	[C@]12([C@](CCC(=C1C)C(=O)O)(C3=C(CC2)C=C(C=C3)C(C)C)C)[H]	(4aS,10aS)-1,4a-dimethyl-7-(propan-2-yl)-3,4,4a,9,10,10a-hexahydrophenanthrene-2-carboxylic acid	InChI=1S/C20H26O2/c1-12(2)14-5-8-18-15(11-14)6-7-17-13(3)16(19(21)22)9-10-20(17,18)4/h5,8,11-12,17H,6-7,9-10H2,1-4H3,(H,21,22)/t17-,20-/m0/s1		chebi:79020		pmid	11561442;	;formula	C20H26O2;	;reaxys	5576059
chebi:63977				12S-HHTrE		CCCCC[C@H](O)\\C=C\\C=C\\C\\C=C/CCCC(O)=O	(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid	InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1	C17H28O3	12S-hydroxy-5Z,8E,10E-heptadecatrienoic acid	KUKJHGXXZWHSBG-WBGSEQOASA-N	280.40240	12-HHTrE	12S-HHT		chebi:72783		reaxys	8340574;	;formula	C17H28O3;	;lipid_maps_instance	LMFA03050002
chebi:63581		chebi:9253		stavudine		STV	stavudinum	stavudine	1-(2,3-Dideoxy-beta-D-glycero-pent-2-enofuranosyl)thymine	224.21330	1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione	Stavudine	InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1	estavudina	d4T	XNKLLVCARDGLGL-JGVFFNPUSA-N	3'-Deoxy-2'-thymidinene	2',3'-Didehydro-3'-deoxythimidine	C10H12N2O4	Cc1cn([C@@H]2O[C@H](CO)C=C2)c(=O)[nH]c1=O	Sanilvudine				wikipedia	Stavudine;	;lincs	LSM-5983;	;kegg	D00445	C07312;	;formula	C10H12N2O4;	;drugbank	DB00649;	;cas	3056-17-5;	;patent	EP334368	US5130421;	;reaxys	618327
chebi:78538				tafamidis		2-(3,5-dichlorophenyl)benzoxazole-6-carboxylic acid	InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)	C14H7Cl2NO3	308.11600	tafamidis	OC(=O)c1ccc2nc(oc2c1)-c1cc(Cl)cc(Cl)c1	Fx-1006	tafamidisum	2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid	TXEIIPDJKFWEEC-UHFFFAOYSA-N		chebi:23697	chebi:25384		wikipedia	Tafamidis;	;pdbechem	3MI;	;kegg	D09673;	;formula	C14H7Cl2NO3;	;cas	594839-88-0;	;patent	WO2013060668	WO2011131661;	;pmid	24749898	22378262	24998826	24998822	24101373	23834402	24998820	24000164	23569001	22843282	25022953	22645360	22645721	23974642	25003808;	;reaxys	9496624
chebi:113016				1-(2-chlorophenyl)-3-[4-(1-piperidinylmethyl)phenyl]urea		C19H22ClN3O	UBABFXTUUWDKDL-UHFFFAOYSA-N	C1CCN(CC1)CC2=CC=C(C=C2)NC(=O)NC3=CC=CC=C3Cl	343.851	InChI=1S/C19H22ClN3O/c20-17-6-2-3-7-18(17)22-19(24)21-16-10-8-15(9-11-16)14-23-12-4-1-5-13-23/h2-3,6-11H,1,4-5,12-14H2,(H2,21,22,24)				lincs	LSM-24426;	;formula	C19H22ClN3O
chebi:65495				bidenlignaside B		XSWHADNOBPLVSA-FBTMRFIHSA-N	3-{3-[1,3-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-4-hydroxy-5-methoxyphenyl}-allyl-O-beta-D-glucoside	(2E)-3-{3-[1,3-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-4-hydroxy-5-methoxyphenyl}prop-2-en-1-yl beta-D-glucopyranoside	538.54100	C26H34O12	COc1cc(ccc1O)C(O)CC(O)c1cc(\\C=C\\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	InChI=1S/C26H34O12/c1-35-19-10-14(5-6-16(19)28)17(29)11-18(30)15-8-13(9-20(36-2)22(15)31)4-3-7-37-26-25(34)24(33)23(32)21(12-27)38-26/h3-6,8-10,17-18,21,23-34H,7,11-12H2,1-2H3/b4-3+/t17?,18?,21-,23-,24+,25-,26-/m1/s1		chebi:35618	chebi:35681	chebi:22798		reaxys	10504664;	;formula	C26H34O12;	;pmid	16880667
chebi:83825				3-[5-(4-chlorophenyl)-2,3-dimethyl-1,2-oxazolidin-3-yl]pyridine		288.77200	InChI=1S/C16H17ClN2O/c1-16(13-4-3-9-18-11-13)10-15(20-19(16)2)12-5-7-14(17)8-6-12/h3-9,11,15H,10H2,1-2H3	DHTJFQWHCVTNRY-UHFFFAOYSA-N	CN1OC(CC1(C)c1cccnc1)c1ccc(Cl)cc1	3-[5-(4-chlorophenyl)-2,3-dimethyl-1,2-oxazolidin-3-yl]pyridine	C16H17ClN2O				formula	C16H17ClN2O
chebi:115676				2-[(2-tert-butyl-4-quinazolinyl)thio]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide		C21H24N4OS2	InChI=1S/C21H24N4OS2/c1-21(2,3)19-22-14-9-5-4-8-13(14)18(25-19)27-12-17(26)24-20-23-15-10-6-7-11-16(15)28-20/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,23,24,26)	OLWIOBBJLBPIJD-UHFFFAOYSA-N	CC(C)(C)C1=NC2=CC=CC=C2C(=N1)SCC(=O)NC3=NC4=C(S3)CCCC4	412.574				lincs	LSM-27133;	;formula	C21H24N4OS2
chebi:114216				8-methylsulfinyl-4,5-dihydrothieno[3,4-g][2,1]benzoxazole-6-carboxylic acid ethyl ester		USHCPDWUWDCEDT-UHFFFAOYSA-N	CCOC(=O)C1=C2CCC3=CON=C3C2=C(S1)S(=O)C	311.379	C13H13NO4S2	InChI=1S/C13H13NO4S2/c1-3-17-12(15)11-8-5-4-7-6-18-14-10(7)9(8)13(19-11)20(2)16/h6H,3-5H2,1-2H3		chebi:48436		lincs	LSM-25677;	;formula	C13H13NO4S2
chebi:108792				(2R,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		507.589	RAYQZOVLGJUDGR-MHPIHPPYSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	InChI=1S/C27H36F3N3O3/c1-18-14-33(19(2)17-34)26(35)13-21-12-23(31(3)4)10-11-24(21)36-25(18)16-32(5)15-20-6-8-22(9-7-20)27(28,29)30/h6-12,18-19,25,34H,13-17H2,1-5H3/t18-,19-,25-/m0/s1	C27H36F3N3O3				lincs	LSM-20191;	;formula	C27H36F3N3O3
chebi:114625				N-[1-[2-(2-chlorophenoxy)ethyl]-2-benzimidazolyl]acetamide		CC(=O)NC1=NC2=CC=CC=C2N1CCOC3=CC=CC=C3Cl	C17H16ClN3O2	329.781	APRMNRPQKUTJHA-UHFFFAOYSA-N	InChI=1S/C17H16ClN3O2/c1-12(22)19-17-20-14-7-3-4-8-15(14)21(17)10-11-23-16-9-5-2-6-13(16)18/h2-9H,10-11H2,1H3,(H,19,20,22)				lincs	LSM-26087;	;formula	C17H16ClN3O2
chebi:62672				11alpha-hydroxyprogesterone 11-glucosiduronic acid		C27H38O9	3,20-dioxopregn-4-en-11alpha-yl beta-D-glucopyranosiduronic acid	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	InChI=1S/C27H38O9/c1-12(28)16-6-7-17-15-5-4-13-10-14(29)8-9-26(13,2)19(15)18(11-27(16,17)3)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h10,15-23,25,30-32H,4-9,11H2,1-3H3,(H,33,34)/t15-,16+,17-,18+,19+,20-,21-,22+,23-,25+,26-,27+/m0/s1	progesterone 11alpha-glucuronide	WVTMNZAPPOMZST-RKCIHFDFSA-N	11-Hydroxyprogesterone 11-glucuronide	11-Hpg	506.58520		chebi:26763		cas	129238-72-8;	;pmid	1908822;	;formula	C27H38O9
chebi:6601				lycorine		Licorine	9,10-(methylenedioxy)-3,12-didehydrogalanthan-1alpha,2beta-diol	Lycorine	[H][C@]12[C@H](O)[C@@H](O)C=C3CCN(Cc4cc5OCOc5cc14)[C@@]23[H]	287.31050	Galanthidine	InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1	Narcissine	Amarylline	(-)-lycorine	XGVJWXAYKUHDOO-DANNLKNASA-N	C16H17NO4				beilstein	93605;	;pdbechem	3KD;	;kegg	C08532;	;formula	C16H17NO4;	;cas	476-28-8;	;pmid	12232602	19788245	15386196	14669261;	;knapsack	C00001576;	;reaxys	93605
chebi:129759				(6R,7S,8S)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4CCCC4	C24H31N3O3	409.522	InChI=1S/C24H31N3O3/c1-16(2)7-8-17-9-11-18(12-10-17)23-20-13-26(14-22(29)27(20)21(23)15-28)24(30)25-19-5-3-4-6-19/h9-12,16,19-21,23,28H,3-6,13-15H2,1-2H3,(H,25,30)/t20-,21+,23-/m0/s1	VNKVSVFDGMBXSL-XJUOHMSHSA-N				lincs	LSM-41310;	;formula	C24H31N3O3
chebi:84007				(S)-triticonazole		PPDBOQMNKNNODG-RKCSUWQLSA-N	CC1(C)CC\\C(=C/c2ccc(Cl)cc2)[C@]1(O)Cn1cncn1	C17H20ClN3O	InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9+/t17-/m1/s1	317.81300	(1S,5E)-5-(4-chlorobenzylidene)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol		chebi:84005		formula	C17H20ClN3O
chebi:89094				PC(20:1(11Z)/P-16:0)		Phosphatidylcholine(36:1)	PC(20:1n9/16:0)	GPCho(20:1n9/16:0)	[2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(11Z)-icos-11-enoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	Phosphatidylcholine(20:1w9/16:0)	1-Eicosenoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine	GPCho(20:1/16:0)	InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)50-41-43(42-52-53(47,48)51-40-38-45(3,4)5)49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,36,39,43H,6-19,21,23-35,37-38,40-42H2,1-5H3/b22-20-,39-36-	Lecithin	Phosphatidylcholine(20:1n9/16:0)	PC(20:1w9/16:0)	GPCho(20:1w9/16:0)	Phosphatidylcholine(20:1/16:0)	PC(20:1/16:0)	PC(36:1)	772.132	C(C(COC(CCCCCCCCC/C=C\\CCCCCCCC)=O)O/C=C\\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	C44H86NO7P	ADZUZWOTJKDMEP-DJRFHFPXSA-N	GPCho(36:1)	PC aa C36:1		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08324;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H86NO7P;	;pmid	24023812
chebi:112282				4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-2-(methylthio)imidazole		340.441	CCOC1=CC=C(C=C1)C2=CN(C(=N2)SC)C3=CC=C(C=C3)OC	C19H20N2O2S	InChI=1S/C19H20N2O2S/c1-4-23-17-9-5-14(6-10-17)18-13-21(19(20-18)24-3)15-7-11-16(22-2)12-8-15/h5-13H,4H2,1-3H3	WYIKAJASMFPOTN-UHFFFAOYSA-N				lincs	LSM-23694;	;formula	C19H20N2O2S
chebi:127096				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C31H39N3O5S	565.726	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	InChI=1S/C31H39N3O5S/c1-22-18-34(23(2)21-35)31(36)17-27-16-28(32-40(4,37)38)14-15-29(27)39-30(22)20-33(3)19-24-10-12-26(13-11-24)25-8-6-5-7-9-25/h5-16,22-23,30,32,35H,17-21H2,1-4H3/t22-,23+,30+/m0/s1	XYJNBNRQTGEDGH-DDFCPOBKSA-N				lincs	LSM-38659;	;formula	C31H39N3O5S
chebi:35374		chebi:4210	chebi:21058		D-mannose 1-phosphate		InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1	D-mannose 1-phosphates	HXXFSFRBOHSIMQ-QTVWNMPRSA-N	Mannose 1-phosphate	OC[C@H]1OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O	D-Mannose 1-phosphate	260.13578	C6H13O9P	D-mannopyranose 1-(dihydrogen phosphate)				wikipedia	Mannose_1-phosphate;	;kegg	C00636;	;ecmdb	ECMDB01436;	;hmdb	HMDB06330;	;ymdb	YMDB00386;	;formula	C6H13O9P	260.13578;	;cas	27251-84-9;	;drugbank	DB02867;	;pmid	23281814;	;knapsack	C00007389
chebi:90249				2-naphthyl tetradecanoate		2-Naphthyl myristate	2-Naphthylmyristate	InChI=1S/C24H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-17-24(25)26-23-19-18-21-15-13-14-16-22(21)20-23/h13-16,18-20H,2-12,17H2,1H3	354.526	O(C(CCCCCCCCCCCCC)=O)C=1C=C2C=CC=CC2=CC1	NSC 122046	naphthalen-2-yl tetradecanoate	SKRXBZIJSNMVFA-UHFFFAOYSA-N	C24H34O2		chebi:87691		cas	7262-80-8;	;reaxys	3376764;	;formula	C24H34O2
chebi:114391				4-(3-chlorophenyl)sulfonyl-N-cyclohexyl-N-methyl-3-nitrobenzamide		CN(C1CCCCC1)C(=O)C2=CC(=C(C=C2)S(=O)(=O)C3=CC(=CC=C3)Cl)[N+](=O)[O-]	YQBQRLSOGADWQO-UHFFFAOYSA-N	436.911	C20H21ClN2O5S	InChI=1S/C20H21ClN2O5S/c1-22(16-7-3-2-4-8-16)20(24)14-10-11-19(18(12-14)23(25)26)29(27,28)17-9-5-6-15(21)13-17/h5-6,9-13,16H,2-4,7-8H2,1H3				lincs	LSM-25851;	;formula	C20H21ClN2O5S
chebi:85173				11-epi-prostaglandin F2alpha(1-)		(5Z,13E,15S)-9alpha,11beta,15-trihydroxyprosta-5,13-dien-1-oate	CCCCC[C@H](O)\\C=C\\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC([O-])=O	InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1	11beta-prostaglandin F2	353.47360	11beta-PGF2	PXGPLTODNUVGFL-ZWAKLXPCSA-M	C20H33O5	9alpha,11beta-prostaglandin F2		chebi:59326		pmid	3862115	15047184;	;formula	C20H33O5
chebi:110453				1-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-fluorophenyl)urea		InChI=1S/C26H31FN4O5/c1-30-8-10-31(11-9-30)24(33)14-19-13-21-20-12-18(6-7-22(20)36-25(21)23(15-32)35-19)29-26(34)28-17-4-2-16(27)3-5-17/h2-7,12,19,21,23,25,32H,8-11,13-15H2,1H3,(H2,28,29,34)/t19-,21+,23-,25-/m1/s1	498.548	CN1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)F	PSOSBQVEQWFUAG-RIPRBREISA-N	C26H31FN4O5				lincs	LSM-21900;	;formula	C26H31FN4O5
chebi:67179				cortistatin E		C32H52N2O	(3R,5R)-N,N-dimethyl-17beta-[(2R)-4-(1,3-dimethylpiperidin-4-yl)butan-2-yl]-5,8alpha-epoxy-9,19-cyclo-9,10-secoandrosta-1(10),9(19)-dien-3-amine	[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC1=CC3=CC[C@H](C[C@]33CC[C@]21O3)N(C)C)[C@H](C)CCC1CCN(C)CC1C	NHQQBQFKOMCHDG-FCFSTLODSA-N	InChI=1S/C32H52N2O/c1-22(7-8-24-14-18-34(6)21-23(24)2)28-11-12-29-30(28,3)15-13-26-19-25-9-10-27(33(4)5)20-31(25)16-17-32(26,29)35-31/h9,19,22-24,27-29H,7-8,10-18,20-21H2,1-6H3/t22-,23?,24?,27-,28-,29-,30-,31-,32-/m1/s1	480.76810		chebi:67169		formula	C32H52N2O
chebi:92907				N-(6-propoxy-1H-benzimidazol-2-yl)carbamic acid methyl ester		InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)	249.266	C12H15N3O3	RAOCRURYZCVHMG-UHFFFAOYSA-N	CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC		chebi:23003		lincs	LSM-3153;	;formula	C12H15N3O3
chebi:52971				ubiquinone-6		Coenzyme Qq6	(all-E)-2-(3,7,11,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione	Ubiquinone Q6	Coenzyme Q6	CoQ6	2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione	GXNFPEOUKFOTKY-LPHQIWJTSA-N	590.87540	Ubiquinone 30	Ubiquinone 6	COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O	C39H58O4	InChI=1S/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+	2,3-dimethoxy-5-methyl-6-hexaprenyl-1,4-benzoquinone		chebi:16389		cas	1065-31-2;	;kegg	C17568;	;hmdb	HMDB36062;	;formula	C39H58O4;	;lipid_maps_instance	LMPR02010002;	;beilstein	2514001	2031729;	;reaxys	2514001;	;pmid	6296069	13835567;	;metacyc	UBIQUINONE-6
chebi:130152				(1R,5S)-N-(4-fluorophenyl)-7-[4-(3-pyridinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide		C23H21FN4O	C1[C@@H]2C([C@@H](N2C(=O)NC3=CC=C(C=C3)F)CN1)C4=CC=C(C=C4)C5=CN=CC=C5	388.438	InChI=1S/C23H21FN4O/c24-18-7-9-19(10-8-18)27-23(29)28-20-13-26-14-21(28)22(20)16-5-3-15(4-6-16)17-2-1-11-25-12-17/h1-12,20-22,26H,13-14H2,(H,27,29)/t20-,21+,22?	VKNJKBHMVFHNAY-CBQGHPETSA-N				lincs	LSM-41702;	;formula	C23H21FN4O
chebi:100148				1,1,1-propanetricarboxylic acid		CCC(C(=O)O)(C(=O)O)C(=O)O	CEGRHPCDLKAHJD-UHFFFAOYSA-N	InChI=1S/C6H8O6/c1-2-6(3(7)8,4(9)10)5(11)12/h2H2,1H3,(H,7,8)(H,9,10)(H,11,12)	176.124	C6H8O6	propane-1,1,1-tricarboxylic acid		chebi:27093		reaxys	13832806;	;formula	C6H8O6
chebi:78546				nemadipine-A		C19H18F5NO4	InChI=1S/C19H18F5NO4/c1-5-28-18(26)9-7(3)25-8(4)10(19(27)29-6-2)11(9)12-13(20)15(22)17(24)16(23)14(12)21/h11,25H,5-6H2,1-4H3	diethyl 2,6-dimethyl-4-(pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate	QABNLWXKUCMDBP-UHFFFAOYSA-N	CCOC(=O)C1=C(C)NC(C)=C(C1c1c(F)c(F)c(F)c(F)c1F)C(=O)OCC	nemadipine A	419.34250		chebi:23990		pmid	16672971	24009855	18464914	21684004;	;formula	C19H18F5NO4;	;reaxys	458028
chebi:28937		chebi:18769	chebi:18679	chebi:72		(-)-abscisic acid		(-)-Abscisic acid	(7E,9Z)-(6R)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid	264.31690	(R)-abscisic acid	InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1	C15H20O4	(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid	JLIDBLDQVAYHNE-QHFMCZIYSA-N	(-)-ABA	CC(\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C\\C(O)=O		chebi:22152		beilstein	2698958;	;kegg	C11060;	;formula	C15H20O4
chebi:3287				Cabucine		COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@@H]3C[C@H]12	C22H26N2O4	Cabucine	DTDADHMBRZKXSC-IEGSVRCHSA-N	InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/t12-,15-,17+,20-/m0/s1	382.454				cas	16812-97-8;	;kegg	C10904;	;knapsack	C00001696;	;formula	C22H26N2O4
chebi:88661				PI(18:2(9Z,12Z)/22:2(13Z,16Z))		PI(18:2n6/22:2n6)	PIno(18:2n6/22:2n6)	1-Linoleoyl-2-docosadienoyl-sn-glycero-3-phosphoinositol	1-(9Z,12Z-Octadecadienoyl)-2-(13Z,16Z-docosadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(40:4)	[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(18:2/22:2)	PI(18:2w6/22:2w6)	PI(40:4)	PIno(18:2w6/22:2w6)	Phosphatidylinositol(18:2n6/22:2n6)	915.183	InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,23,41,44-49,52-56H,3-10,15-16,20-22,24-40H2,1-2H3,(H,57,58)/b13-11-,14-12-,19-17-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	Phosphatidylinositol(40:4)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	Phosphatidylinositol(18:2/22:2)	SUMPVXIOAXRBIM-VYAQFWOSSA-N	PI(18:2/22:2)	Phosphatidylinositol(18:2w6/22:2w6)	C49H87O13P		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09856;	;metacyc	Phosphatidylinositols;	;formula	C49H87O13P;	;pmid	20671299
chebi:34611				carbofuran		Furadan	2,3-Dihydro-2,2-dimethylbenzofuran-7-yl methylcarbamate	Carbofuran	2,2-Dimethyl-2,3-dihydro-7-benzofuranyl N-methylcarbamate	DUEPRVBVGDRKAG-UHFFFAOYSA-N	InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)	221.25244	2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl methylcarbamate	C12H15NO3	CNC(=O)Oc1cccc2CC(C)(C)Oc12		chebi:23003		beilstein	8312603	1428746;	;cas	1563-66-2;	;lincs	LSM-3186;	;kegg	C14291;	;formula	C12H15NO3
chebi:108607				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide		491.602	InChI=1S/C24H33N3O6S/c1-16-14-27(17(2)15-28)24(29)12-18-11-19(5-10-22(18)33-23(16)13-25-3)26-34(30,31)21-8-6-20(32-4)7-9-21/h5-11,16-17,23,25-26,28H,12-15H2,1-4H3/t16-,17-,23+/m1/s1	WHSSCNZRIKSNFR-QZMQVMSPSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CNC)[C@H](C)CO	C24H33N3O6S		chebi:35358		lincs	LSM-20007;	;formula	C24H33N3O6S
chebi:122985				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C25H29N3O5	451.516	InChI=1S/C25H29N3O5/c29-14-22-24-20(11-18(32-22)12-23(30)27-13-15-6-8-26-9-7-15)19-10-17(4-5-21(19)33-24)28-25(31)16-2-1-3-16/h4-10,16,18,20,22,24,29H,1-3,11-14H2,(H,27,30)(H,28,31)/t18-,20-,22+,24+/m0/s1	RDOSCOXXMIXCDB-YCYVKTGYSA-N	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=NC=C5				lincs	LSM-34428;	;formula	C25H29N3O5
chebi:35257				UDP-glycopeptide		UDP-glycopeptides		chebi:35256		
chebi:32393				erucate		(22:1n9)	C22H41O2	(13Z)-docosenoate	DPUOLQHDNGRHBS-KTKRTIGZSA-M	InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/p-1/b10-9-	(13Z)-docos-13-enoate	337.55970	(Z)-13-docosenoate	cis-Delta(13)-docosenoate	CCCCCCCC\\C=C/CCCCCCCCCCCC([O-])=O	docos-13c-enoate		chebi:2580	chebi:78076	chebi:57560		beilstein	6116536;	;gmelin	385960;	;metacyc	CPD-14292;	;formula	C22H41O2;	;reaxys	6116536
chebi:91771				N-[3-chloro-4-(2,5-dioxo-3-phenyl-1-pyrrolidinyl)phenyl]-2-pyridinecarboxamide		C22H16ClN3O3	UYGDCIXFYIWDMR-UHFFFAOYSA-N	C1C(C(=O)N(C1=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=N3)Cl)C4=CC=CC=C4	405.835	InChI=1S/C22H16ClN3O3/c23-17-12-15(25-21(28)18-8-4-5-11-24-18)9-10-19(17)26-20(27)13-16(22(26)29)14-6-2-1-3-7-14/h1-12,16H,13H2,(H,25,28)				lincs	LSM-1658;	;formula	C22H16ClN3O3
chebi:65598				cassiaside C2		10-hydroxy-7-methoxy-3-methyl-1-oxo-1H-benzo[g]isochromen-9-yl beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside	[H][C@]1(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@@H](Oc3cc(OC)cc4cc5cc(C)oc(=O)c5c(O)c34)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	toralactone 9-O-beta-D-glucopyranosyl-(1->6)-O-beta-D-glucopyranosyl- (1->3)-O-beta-D-glucopyranosyl-(1->6)-O-beta-D-glucopyranoside	920.81520	C39H52O25	InChI=1S/C39H52O25/c1-11-3-12-4-13-5-14(55-2)6-15(20(13)26(46)21(12)35(54)58-11)59-38-31(51)28(48)23(43)18(62-38)10-57-37-33(53)34(25(45)17(8-41)61-37)64-39-32(52)29(49)24(44)19(63-39)9-56-36-30(50)27(47)22(42)16(7-40)60-36/h3-6,16-19,22-25,27-34,36-53H,7-10H2,1-2H3/t16-,17-,18-,19-,22-,23-,24-,25-,27+,28+,29+,30-,31-,32-,33-,34+,36-,37-,38-,39+/m1/s1	VHWFKCUSOFJPLV-XVRRVUIKSA-N		chebi:35618	chebi:18946		reaxys	8251276;	;formula	C39H52O25;	;pmid	9810700
chebi:105085				4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-oxomethyl]-2-ethyl-1-phthalazinone		420.462	CCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5	InChI=1S/C23H24N4O4/c1-2-27-22(28)18-6-4-3-5-17(18)21(24-27)23(29)26-11-9-25(10-12-26)14-16-7-8-19-20(13-16)31-15-30-19/h3-8,13H,2,9-12,14-15H2,1H3	VLFYYHLLIZTFSW-UHFFFAOYSA-N	C23H24N4O4				lincs	LSM-16448;	;formula	C23H24N4O4
chebi:67331				Veraguamide B		753.76400	InChI=1S/C36H57BrN4O8/c1-20(2)27-33(44)40(11)29(22(5)6)36(47)49-30(23(7)8)34(45)41-19-15-16-25(41)32(43)39(10)28(21(3)4)35(46)48-26(17-13-12-14-18-37)24(9)31(42)38-27/h20-30H,12-13,15-17,19H2,1-11H3,(H,38,42)/t24-,25-,26+,27-,28-,29-,30-/m0/s1	CC(C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C	UQYHDSHIIDYSSP-PYYGQVSISA-N	C36H57BrN4O8		chebi:35213		pmid	21488639	21446699;	;formula	C36H57BrN4O8
chebi:6532				loperamide		4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide	loperamidum	InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3	C29H33ClN2O2	RDOIQAHITMMDAJ-UHFFFAOYSA-N	477.03800	loperamide	CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1	loperamida	Loperamide		chebi:29347	chebi:26878		wikipedia	Loperamide;	;cas	53179-11-6;	;lincs	LSM-3365;	;kegg	D08144	C07080;	;hmdb	HMDB04999;	;formula	C29H33ClN2O2;	;patent	FR2100711	US3714159;	;beilstein	1558273;	;drugbank	DB00836;	;reaxys	1558273;	;pmid	19034106	15900907	24398461
chebi:60972				Ac-Cha-Arg-Tic-Met-betaPhPro-[S(oxaz)L]-NMe2		Ac-(Cha)R(Tic)M(betaPhPro)[S(oxaz)L]-NMe2	N-{[(3S)-2-(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl}-L-methionyl-(3R)-L-{(1S)-1-[4-(dimethylcarbamoyl)-1,3-oxazol-2-yl]-2-hydroxyethyl}-3-phenyl-L-prolinamide	1014.24300	CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1	RSRRDPIKROWHNF-GYEOOIAESA-N	InChI=1S/C51H71N11O9S/c1-31(64)55-39(26-32-14-7-5-8-15-32)44(65)56-37(20-13-23-54-51(52)53)50(70)62-28-35-19-12-11-18-34(35)27-42(62)45(66)57-38(22-25-72-4)49(69)61-24-21-36(33-16-9-6-10-17-33)43(61)46(67)58-40(29-63)47-59-41(30-71-47)48(68)60(2)3/h6,9-12,16-19,30,32,36-40,42-43,63H,5,7-8,13-15,20-29H2,1-4H3,(H,55,64)(H,56,65)(H,57,66)(H,58,67)(H4,52,53,54)/t36-,37+,38+,39+,40+,42+,43+/m1/s1	C51H71N11O9S		chebi:25676		pmid	17081730;	;formula	C51H71N11O9S
chebi:32806		chebi:10719	chebi:27070		trans-aconitic acid		GTZCVFVGUGFEME-HNQUOIGGSA-N	(1E)-prop-1-ene-1,2,3-tricarboxylic acid	(1E)-1-propene-1,2,3-tricarboxylic acid	C6H6O6	InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+	OC(=O)C\\C(=C/C(O)=O)C(O)=O	trans-Aconitic acid	(E)-1-propene-1,2,3-tricarboxylic acid	174.10824		chebi:22211		pdbechem	TRA;	;kegg	C02341;	;formula	C6H6O6;	;beilstein	1725830;	;metacyc	CPD-225;	;ecmdb	ECMDB00958;	;reaxys	1725830;	;cas	4023-65-8;	;hmdb	HMDB00958;	;ymdb	YMDB00340;	;gmelin	1606182;	;pmid	2597432	6625167	3339476	17747267	16662564	21670527
chebi:109444				5-methyl-N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-(2-naphthalenylamino)-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]-3-isoxazolecarboxamide		InChI=1S/C29H29N3O3/c1-18-15-25(32-35-18)28(34)31-26(21-10-5-4-6-11-21)29(3)17-24(29)19(2)27(33)30-23-14-13-20-9-7-8-12-22(20)16-23/h4-16,19,24,26H,17H2,1-3H3,(H,30,33)(H,31,34)/t19-,24-,26-,29+/m1/s1	467.560	CC1=CC(=NO1)C(=O)N[C@H](C2=CC=CC=C2)[C@]3(C[C@@H]3[C@@H](C)C(=O)NC4=CC5=CC=CC=C5C=C4)C	GEZMALYAXNUEJF-JUCUOUSCSA-N	C29H29N3O3				lincs	LSM-20842;	;formula	C29H29N3O3
chebi:104159				6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[[(4-methylphenyl)thio]methyl]-3-indolecarboxylic acid ethyl ester		VLSGAOYACVQQIC-UHFFFAOYSA-N	InChI=1S/C23H27BrN2O3S/c1-6-29-23(28)21-19(13-30-15-9-7-14(2)8-10-15)26(5)18-11-17(24)22(27)16(20(18)21)12-25(3)4/h7-11,27H,6,12-13H2,1-5H3	491.443	C23H27BrN2O3S	CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CSC3=CC=C(C=C3)C		chebi:46867		lincs	LSM-15519;	;formula	C23H27BrN2O3S
chebi:58777				2-hydroxymethylglutarate		InChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2	2-(hydroxymethyl)pentanedioate	OCC(CCC([O-])=O)C([O-])=O	XPQIPNORJZZYPV-UHFFFAOYSA-L	160.12470	2-(hydroxymethyl)glutarate	C6H8O5		chebi:28965		beilstein	3665811;	;formula	C6H8O5
chebi:79150				oscr#28		402.56530	RARJQAOGTFMPFZ-GPQLQYNLSA-N	C22H42O6	16-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-hexadecanoic acid	C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O	16-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]hexadecanoic acid	InChI=1S/C22H42O6/c1-18-19(23)17-20(24)22(28-18)27-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-21(25)26/h18-20,22-24H,2-17H2,1H3,(H,25,26)/t18-,19+,20+,22+/m0/s1		chebi:25384		smid	oscr%2328;	;cas	1355682-29-9;	;reaxys	22233457;	;formula	C22H42O6;	;pmid	22239548
chebi:2959				azocyclotin		(1H-1,2,4-triazol-1-yl)tricyclohexylstannane	tri(cyclohexyl)-1H-1,2,4-triazol-1-yltin	C20H35N3Sn	(1H-1,2,4-triazolyl)tricyclohexylstannane	1-(tricyclohexylstannyl)-1H-1,2,4-triazole	Peropal	ONHBDDJJTDTLIR-UHFFFAOYSA-N	InChI=1S/3C6H11.C2H2N3.Sn/c3*1-2-4-6-5-3-1;1-3-2-5-4-1;/h3*1H,2-6H2;1-2H;/q;;;-1;+1	tricyclohexyl(1H-1,2,4-triazol-1-yl)tin	436.22212	C1CCC(CC1)[Sn](C1CCCCC1)(C1CCCCC1)n1cncn1	Azocyclotin				beilstein	621636;	;kegg	C11092;	;formula	C20H35N3Sn;	;pesticides	azocyclotin;	;cas	41083-11-8;	;patent	CN101380025	CN101491256	CN1729780	CN101380026;	;agr	IND44606857;	;reaxys	621636
chebi:49547		chebi:49546	chebi:33126		caesium(1+)		132.90545	CESIUM ION	caesium	Cs(+)	caesium(1+)	NCMHKCKGHRPLCM-UHFFFAOYSA-N	[Cs+]	cesium(1+)	InChI=1S/Cs/q+1	cesium cation	Cs		chebi:60270		cas	18459-37-5;	;pdbechem	CS;	;gmelin	15188;	;formula	132.90545	Cs
chebi:131334				2-(6-heptynyl)-1,3-dioxolane		WVBSSCMKXLECHD-UHFFFAOYSA-N	2-(hept-6-yn-1-yl)-1,3-dioxolane	168.233	C10H16O2	O1C(OCC1)CCCCCC#C	InChI=1S/C10H16O2/c1-2-3-4-5-6-7-10-11-8-9-12-10/h1,10H,3-9H2		chebi:73477		chemspider	480281;	;formula	C10H16O2
chebi:108709				4-(dimethylamino)-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		InChI=1S/C22H36N4O4/c1-15-13-26(16(2)14-27)22(29)18-11-17(24-21(28)7-6-10-25(4)5)8-9-19(18)30-20(15)12-23-3/h8-9,11,15-16,20,23,27H,6-7,10,12-14H2,1-5H3,(H,24,28)/t15-,16+,20-/m0/s1	C22H36N4O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CNC)[C@H](C)CO	YREQKLPEMWXCQY-YRNRMSPPSA-N	420.546				lincs	LSM-20108;	;formula	C22H36N4O4
chebi:31423				Clospirazine hydrochloride		Spiclomazine hydrochloride	C22H24ClN3OS2.HCl	Clospirazine hydrochloride				cas	27007-85-8;	;kegg	D01487;	;formula	C22H24ClN3OS2.HCl
chebi:116638				N-(2-methyl-5-tetrazolyl)-2-naphthalenecarboxamide		253.260	CN1N=C(N=N1)NC(=O)C2=CC3=CC=CC=C3C=C2	C13H11N5O	InChI=1S/C13H11N5O/c1-18-16-13(15-17-18)14-12(19)11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3,(H,14,16,19)	IUDRRORFXYRGME-UHFFFAOYSA-N		chebi:48739		lincs	LSM-28093;	;formula	C13H11N5O
chebi:39017				N-ethylpiperidine		HTLZVHNRZJPSMI-UHFFFAOYSA-N	C7H15N	InChI=1S/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3	N-Aethylpiperidin	113.20074	CCN1CCCCC1	1-ethylpiperidine				cas	766-09-6;	;beilstein	102643;	;formula	C7H15N
chebi:81558				Diacylglyceryl-N,N,N-trimethylhomoserine		C12H19NO7	289.28180	DGTS	C[N+](C)(C)C(CCOCC(COC([*])=O)OC([*])=O)C([O-])=O				kegg	C18169;	;formula	C12H19NO7
chebi:82522				Ponceau SX		C18H14N2Na2O7S2	480.42200	[Na+].[Na+].Cc1cc(C)c(cc1\\N=N\\c1cc(O)c2ccccc2c1S([O-])(=O)=O)S([O-])(=O)=O	InChI=1S/C18H16N2O7S2.2Na/c1-10-7-11(2)17(28(22,23)24)9-14(10)19-20-15-8-16(21)12-5-3-4-6-13(12)18(15)29(25,26)27;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-19+;;	UBCRUPQPEJKSMS-LLIZZRELSA-L	C.I. 14700				cas	4548-53-2;	;kegg	C19510;	;formula	C18H14N2Na2O7S2
chebi:34475				6alpha-Methylpregn-4-ene-3,11,20-trione		6alpha-Methyl-11-oxoprogesterone	NUSUWEUUEXDJDY-CMYFSFSVSA-N	342.473	C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC(=O)[C@@H]2[C@@]2(C)CCC(=O)C=C12	SKI22936	InChI=1S/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,20H,5-9,11H2,1-4H3/t12-,15-,16+,17-,20+,21-,22+/m0/s1	C22H30O3	6alpha-Methylpregn-4-ene-3,11,20-trione				cas	3642-85-1;	;kegg	C14632;	;formula	C22H30O3
chebi:80379				1-Methoxy-2-hydroxyanthracene		COc1c(O)ccc2cc3ccccc3cc12	224.25460	PXCNZFUIADLNGV-UHFFFAOYSA-N	InChI=1S/C15H12O2/c1-17-15-13-9-11-5-3-2-4-10(11)8-12(13)6-7-14(15)16/h2-9,16H,1H3	C15H12O2				kegg	C16208;	;formula	C15H12O2
chebi:132402				angelitriol		C15H18O6	C=1C(OC2=C(C1)C=C([C@@H](O)[C@H](O)C(O)(C)C)C(=C2)OC)=O	294.300	InChI=1S/C15H18O6/c1-15(2,19)14(18)13(17)9-6-8-4-5-12(16)21-10(8)7-11(9)20-3/h4-7,13-14,17-19H,1-3H3/t13-,14+/m1/s1	PCSZTTAMZGNQNB-KGLIPLIRSA-N	7-methoxy-6-[(1R,2S)-1,2,3-trihydroxy-3-methylbutyl]-2H-chromen-2-one		chebi:35618		pubchem	10017318;	;formula	C15H18O6;	;pmid	17238102
chebi:105646				3-(4-methylphenyl)-5-oxo-N-propyl-8-thiazolo[2,3-b]quinazolinecarboxamide		377.461	C21H19N3O2S	InChI=1S/C21H19N3O2S/c1-3-10-22-19(25)15-8-9-16-17(11-15)23-21-24(20(16)26)18(12-27-21)14-6-4-13(2)5-7-14/h4-9,11-12H,3,10H2,1-2H3,(H,22,25)	MJZXHNHXKGHOTR-UHFFFAOYSA-N	CCCNC(=O)C1=CC2=C(C=C1)C(=O)N3C(=CSC3=N2)C4=CC=C(C=C4)C				lincs	LSM-17009;	;formula	C21H19N3O2S
chebi:104397				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@@H]1C)C)OC)C	486.562	C25H34N4O6	InChI=1S/C25H34N4O6/c1-7-23(30)29-12-15(2)22(33-6)13-28(5)25(32)19-9-8-18(11-21(19)34-14-16(29)3)26-24(31)20-10-17(4)35-27-20/h8-11,15-16,22H,7,12-14H2,1-6H3,(H,26,31)/t15-,16-,22+/m0/s1	ILZDYFIBDLQWDD-PONJGIIJSA-N		chebi:24995		lincs	LSM-15761;	;formula	C25H34N4O6
chebi:25661				oleandomycins		oleandomycins		chebi:25106		formula	
chebi:17042		chebi:26891	chebi:9472	chebi:15217		tetrachlorohydroquinone		2,3,5,6-tetrachlorobenzene-1,4-diol	STOSPPMGXZPHKP-UHFFFAOYSA-N	tetrachloro-p-benzohydroquinone	TeCH	dihydro-p-chloranil	247.88968	Tetrachlorohydroquinone	Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl	2,3,5,6-tetrachloro-1,4-benzenediol	2,3,5,6-Tetrachlorohydroquinone	C6H2Cl4O2	InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H		chebi:26888		cas	87-87-6;	;kegg	C03434;	;formula	C6H2Cl4O2;	;gmelin	279912;	;um-bbd_compid	c0327;	;beilstein	1876374;	;knapsack	C00007485
chebi:31763				laricitrin		COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O	Laricitrin	332.26170	C16H12O8	3'-O-Methylmyricetin	3,4',5,5',7-Pentahydroxy-3'-methoxyflavone	InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3	2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one	CFYMYCCYMJIYAB-UHFFFAOYSA-N		chebi:25401		wikipedia	Laricitrin;	;kegg	C12633;	;formula	C16H12O8;	;lipid_maps_instance	LMPK12112482;	;beilstein	1403010;	;metacyc	CPD-8605;	;pmid	20000402	17348681	22980782;	;knapsack	C00004763;	;reaxys	1403010
chebi:75936				1-O-palmityl-2-acetyl-sn-glycerol		InChI=1S/C21H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-19-21(18-22)25-20(2)23/h21-22H,3-19H2,1-2H3/t21-/m0/s1	(2S)-1-(hexadecyloxy)-3-hydroxypropan-2-yl acetate	QTEHGUUSIIWOOW-NRFANRHFSA-N	1-O-hexadecyl-2-acetyl-sn-glycerol	CCCCCCCCCCCCCCCCOC[C@H](CO)OC(C)=O	C21H42O4	DG(O-16:0/2:0/0:0)	358.55580		chebi:75882		pmid	2828363	8743588	2764021;	;formula	C21H42O4;	;reaxys	4456114
chebi:116652				7-hydroxy-2-methyl-6-propyl-3-(2-pyridinyl)-1-benzopyran-4-one		InChI=1S/C18H17NO3/c1-3-6-12-9-13-16(10-15(12)20)22-11(2)17(18(13)21)14-7-4-5-8-19-14/h4-5,7-10,20H,3,6H2,1-2H3	295.333	CCCC1=C(C=C2C(=C1)C(=O)C(=C(O2)C)C3=CC=CC=N3)O	FJAZHJWLZLBNNC-UHFFFAOYSA-N	C18H17NO3				lincs	LSM-28107;	;formula	C18H17NO3
chebi:91329				[5-[2,4-bis[(3S)-3-methyl-4-morpholinyl]-7-pyrido[2,3-d]pyrimidinyl]-2-methoxyphenyl]methanol		465.546	C[C@H]1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=C(C=C4)OC)CO)N5CCOC[C@@H]5C	C25H31N5O4	KVLFRAWTRWDEDF-IRXDYDNUSA-N	InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1				lincs	LSM-1007;	;formula	C25H31N5O4
chebi:115705				2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-(3-pyridinylmethyl)-1,4-benzothiazine-6-carboxamide		DQWWOGMLOVWNHI-UHFFFAOYSA-N	CN1C2=C(C=CC(=C2)C(=O)NCC3=CN=CC=C3)SC(=CC4=CC=CC=C4Cl)C1=O	C23H18ClN3O2S	InChI=1S/C23H18ClN3O2S/c1-27-19-11-17(22(28)26-14-15-5-4-10-25-13-15)8-9-20(19)30-21(23(27)29)12-16-6-2-3-7-18(16)24/h2-13H,14H2,1H3,(H,26,28)	435.928				lincs	LSM-27162;	;formula	C23H18ClN3O2S
chebi:129474				N-[(2R,3S)-2-[[(3,5-dimethyl-4-isoxazolyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide		BISFDMSYVJMUON-QQMNAOGKSA-N	C29H33N5O7S2	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC4=CC=CC=C4S3)O[C@H]1CN(C)S(=O)(=O)C5=C(ON=C5C)C)[C@@H](C)CO	InChI=1S/C29H33N5O7S2/c1-16-13-34(17(2)15-35)29(37)20-9-8-11-22(30-27(36)28-31-21-10-6-7-12-24(21)42-28)25(20)40-23(16)14-33(5)43(38,39)26-18(3)32-41-19(26)4/h6-12,16-17,23,35H,13-15H2,1-5H3,(H,30,36)/t16-,17-,23-/m0/s1	627.735				lincs	LSM-41025;	;formula	C29H33N5O7S2
chebi:88337				bisantrene		bisantrenum	C22H22N8	398.465	9,10-Anthracendicarbaldehyde bis(2-imidazolin-2-ylhydrazone)	bisantrene	NJSMWLQOCQIOPE-UHFFFAOYSA-N	bisantreno	InChI=1S/C22H22N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30)	C=1(C2=C(C(=C3C1C=CC=C3)C=NNC4=NCCN4)C=CC=C2)C=NNC5=NCCN5	2,2'-[anthracene-9,10-diylbis(methylylidenehydrazine-2,1-diylidene)]diimidazolidine				cas	78186-34-2;	;patent	DE2850822	US4258181;	;pmid	3965156	3015826	6534510	6825109;	;formula	C22H22N8
chebi:32603				diaquabis(L-histidine)copper(2+)		diaquabis(L-histidine)copper(II)	diaquabis(L-histidine)copper(2+)	InChI=1S/2C6H9N3O2.Cu.2H2O/c2*7-5(6(10)11)1-4-2-8-3-9-4;;;/h2*2-3,5H,1,7H2,(H,8,9)(H,10,11);;2*1H2/q;;+2;;/t2*5-;;;/m00.../s1	C12H22CuN6O6	[H]N([H])[C@@H](Cc1cn([H])c[n+]1[H])C(=O)O[Cu](OC(=O)[C@H](Cc1cn([H])c[n+]1[H])N([H])[H])([O]([H])[H])[O]([H])[H]	PYEMDCXXTSMMBL-XWKPRDGLSA-N	diaquabis[(2S)-2-amino-3-(1H-imidazol-3-ium-4-yl)propanoato]copper(2+)	409.88592				gmelin	1444304;	;formula	C12H22CuN6O6
chebi:72439				phosphatidylcholine 44:2-OH		C52H100NO9P	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC 44:2-OH	phosphatidylcholine(44:2-OH)	GPCho(44:2-OH)	PC(44:2-OH)		chebi:57643		formula	C52H100NO9P
chebi:79162				8-hydroxyoctanoic acid		8-hydroxyoctanoic acid	OCCCCCCCC(O)=O	omega-hydroxyoctanoic acid	InChI=1S/C8H16O3/c9-7-5-3-1-2-4-6-8(10)11/h9H,1-7H2,(H,10,11)	160.21080	KDMSVYIHKLZKET-UHFFFAOYSA-N	omega-hydroxycaprylic acid	C8H16O3	8-hydroxycaprylic acid		chebi:59202	chebi:59554	chebi:10615		cas	764-89-6;	;reaxys	1237092;	;formula	C8H16O3;	;lipid_maps_instance	LMFA01050023
chebi:109891				(2R)-2-[(4R,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		IGKRWIJRXULJPM-CBGDNZLLSA-N	C22H27N3O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@@H]1CNC)[C@H](C)CO	429.534	InChI=1S/C22H27N3O4S/c1-16-14-25(17(2)15-26)30(27,28)22-7-6-19(5-4-18-8-10-24-11-9-18)12-20(22)29-21(16)13-23-3/h6-12,16-17,21,23,26H,13-15H2,1-3H3/t16-,17-,21-/m1/s1		chebi:35618		lincs	LSM-21319;	;formula	C22H27N3O4S
chebi:131105				(4-fluorophenyl)-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		CREOWEDUZDMJSE-UPRLRBBYSA-N	474.568	COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F	C29H31FN2O3	InChI=1S/C29H31FN2O3/c1-35-25-6-4-5-23(17-25)20-7-9-21(10-8-20)28-26-18-31(15-2-3-16-32(26)27(28)19-33)29(34)22-11-13-24(30)14-12-22/h4-14,17,26-28,33H,2-3,15-16,18-19H2,1H3/t26-,27+,28+/m0/s1				lincs	LSM-42653;	;formula	C29H31FN2O3
chebi:106098				(2R,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(3-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C21H27BrN4O3	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)CC3=CN=CC=C3)Br)[C@H](C)CO	CNDBXNGNOXPHBO-CLCXKQKWSA-N	InChI=1S/C21H27BrN4O3/c1-14-10-26(15(2)13-27)21(28)18-7-17(22)9-24-20(18)29-19(14)12-25(3)11-16-5-4-6-23-8-16/h4-9,14-15,19,27H,10-13H2,1-3H3/t14-,15-,19+/m1/s1	463.368		chebi:35618		lincs	LSM-17459;	;formula	C21H27BrN4O3
chebi:14336				glycerol 1-phosphate		Glycerol 1-phosphate	1-glycerophosphate	1,2,3-propanetriol, 1-(dihydrogen phosphate)	rac-Glycerol 1-phosphate	DL-Glycerol 3-phosphate	glycerol 1-(dihydrogen phosphate)	C3H9O6P	glycerol alpha-phosphate	D,L-alpha-glycerol-phosphate	alpha-phosphoglycerol	DL-Glyceryl 1-phosphate	2,3-dihydroxypropyl dihydrogen phosphate	InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)	PG	172.07370	alpha-glycerophosphoric acid	3-glycerophosphate	DL-glycerol 1-phosphate	1-phosphoglycerol	1-glycerophosphoric acid	OCC(O)COP(O)(O)=O	2,3-hydroxy-1-propyl dihydrogen phosphate	AWUCVROLDVIAJX-UHFFFAOYSA-N		chebi:16890		wikipedia	Glycerol_1-phosphate;	;kegg	C03189;	;hmdb	HMDB00126;	;formula	C3H9O6P;	;cas	57-03-4;	;reaxys	1723974;	;metacyc	Glycerol-1-phosphate;	;pmid	22770225	6083437	1694860
chebi:86548				3,4-dimethoxy cinnamaldehyde		InChI=1S/C11H12O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-8H,1-2H3/b4-3+	192.21120	C11H12O3	trans-3,4-dimethoxycinnamaldehyde	KNUFNLWDGZQKKJ-ONEGZZNKSA-N	(2E)-3-(3,4-dimethoxyphenyl)prop-2-enal	COc1ccc(\\C=C\\C=O)cc1OC	trans-3-(3,4-dimethoxyphenyl)-2-propenaldehyde		chebi:23245	chebi:51681		reaxys	2504527;	;formula	C11H12O3
chebi:89090				PG(16:0/22:5(4Z,7Z,10Z,13Z,16Z))		797.052	GPG(38:5)	PG(16:0/22:5n6)	InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,30,32,41-42,45-46H,3-10,12,14-16,19,22-23,25,27-29,31,33-40H2,1-2H3,(H,49,50)/b13-11-,18-17-,21-20-,26-24-,32-30-/t41-,42+/m0/s1	1-Hexadecanoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	Phosphatidylglycerol(38:5)	Phosphatidylglycerol(16:0/22:5n6)	GPG(16:0/22:5)	PG(16:0/22:5w6)	FATXSYDWISDRSW-WFYRZQIBSA-N	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	Phosphatidylglycerol(16:0/22:5)	GPG(16:0/22:5n6)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(hexadecanoyloxy)propoxy]phosphinic acid	1-Palmitoyl-2-osbondoyl-sn-glycero-3-phosphoglycerol	1-Hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	PG(38:5)	C44H77O10P	PG(16:0/22:5)	GPG(16:0/22:5w6)	1-Palmitoyl-2-docosapentaenoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(16:0/22:5w6)		chebi:17517		hmdb	HMDB10582;	;pmid	20671299;	;formula	C44H77O10P
chebi:34764				flumethasone		flumetasonum	C22H28F2O5	Flumetasone	6alpha,9-difluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione	flumetasona	410.45153	6alpha,9-Difluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione	[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1	flumetasone	Flumethasone	WXURHACBFYSXBI-GQKYHHCASA-N		chebi:36885	chebi:77166		wikipedia	Flumethasone;	;beilstein	5645455;	;kegg	C14479	D04208;	;formula	C22H28F2O5;	;cas	2135-17-3;	;patent	GB902292	US3499016
chebi:88557				PI(18:0/16:1(9Z))		Phosphatidylinositol(18:0/16:1w7)	837.071	PI(34:1)	PI(18:0/16:1n7)	PI(18:0/16:1w7)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])(O)=O	Phosphatidylinositol(34:1)	[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(18:0/16:1)	PI(18:0/16:1)	Phosphatidylinositol(18:0/16:1n7)	InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16,35,38-43,46-50H,3-13,15,17-34H2,1-2H3,(H,51,52)/b16-14-/t35-,38?,39-,40?,41?,42?,43-/m1/s1	1-Stearoyl-2-palmitoleoyl-sn-glycero-3-phosphoinositol	QMAMEGDTQPWOEM-FVTXIWCXSA-N	PIno(18:0/16:1w7)	PIno(34:1)	1-Octadecanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(18:0/16:1n7)	Phosphatidylinositol(18:0/16:1)	C43H81O13P		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09806;	;metacyc	Phosphatidylinositols;	;formula	C43H81O13P;	;pmid	20671299
chebi:103896				N,N-dimethyl-1-(2-methyl-3-phenanthrenyl)methanamine		InChI=1S/C18H19N/c1-13-10-15-9-8-14-6-4-5-7-17(14)18(15)11-16(13)12-19(2)3/h4-11H,12H2,1-3H3	SHHGHUVUBNVWJE-UHFFFAOYSA-N	CC1=C(C=C2C(=C1)C=CC3=CC=CC=C32)CN(C)C	C18H19N	249.351				lincs	LSM-15249;	;formula	C18H19N
chebi:77199				(3S)-hydroxyhexadecanedioyl-CoA		1051.92500	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCC(O)=O	QNUDSTASHBDCFR-SVVIZOHVSA-N	C37H64N7O20P3S	InChI=1S/C37H64N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-25,30-32,36,45,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/t24-,25+,30+,31+,32-,36+/m0/s1	(3S)-hydroxyhexadecanedioyl-coenzyme A		chebi:15455		formula	C37H64N7O20P3S
chebi:53324				6-azido-6-deoxycellulose		(1->4)-6-azido-6-deoxy-beta-D-glucopyranan	(C6H9N3O5)n		chebi:28793		beilstein	10148389;	;formula	(C6H9N3O5)n
chebi:2886				Aspidodasycarpine		Aspidodasycarpine	InChI=1S/C21H26N2O4/c1-3-13-11-22-17-10-15(13)19(12-24,18(25)26-2)20-8-9-27-21(17,20)23-16-7-5-4-6-14(16)20/h3-7,15,17,22-24H,8-12H2,1-2H3/b13-3-/t15-,17-,19?,20-,21-/m0/s1	370.443	C21H26N2O4	COC(=O)C1(CO)[C@H]2C[C@H](NC\\C2=C\\C)[C@@]23Nc4ccccc4[C@@]12CCO3	OQJSSGHGITUGKL-MEASUVLSSA-N				cas	2744-47-0;	;kegg	C09039;	;formula	C21H26N2O4
chebi:126484				(4S,7R)-7-phenyl-4-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		C1CN2C=C(COC[C@H](NC(=O)[C@H]1CC3=CC=CC=C3)C4=CC=CC=C4)N=N2	C22H24N4O2	376.452	QTYAKTFIIZKPHO-CTNGQTDRSA-N	InChI=1S/C22H24N4O2/c27-22-19(13-17-7-3-1-4-8-17)11-12-26-14-20(24-25-26)15-28-16-21(23-22)18-9-5-2-6-10-18/h1-10,14,19,21H,11-13,15-16H2,(H,23,27)/t19-,21+/m1/s1		chebi:24995		lincs	LSM-38048;	;formula	C22H24N4O2
chebi:66615				neopyrrolomycin B		InChI=1S/C10H3Cl6NO/c11-3-1-5(18)9(8(15)6(3)13)17-2-4(12)7(14)10(17)16/h1-2,18H	3,4,5-trichloro-2-(2,3,4-trichloro-1H-pyrrol-1-yl)phenol	Oc1cc(Cl)c(Cl)c(Cl)c1-n1cc(Cl)c(Cl)c1Cl	NTKHEOJBPXFULD-UHFFFAOYSA-N	365.85500	C10H3Cl6NO		chebi:15258		reaxys	19103289;	;formula	C10H3Cl6NO;	;pmid	19191549
chebi:114300				2-(4,5-dihydrothiazol-2-ylthio)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide		339.460	COC1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NCCS3	InChI=1S/C13H13N3O2S3/c1-18-8-2-3-9-10(6-8)21-12(15-9)16-11(17)7-20-13-14-4-5-19-13/h2-3,6H,4-5,7H2,1H3,(H,15,16,17)	C13H13N3O2S3	IAKKIHNNOHKIJQ-UHFFFAOYSA-N				lincs	LSM-25760;	;formula	C13H13N3O2S3
chebi:69416				(-)-7-bromohomotrypargine		ZBVLEAONAQYZND-ZDUSSCGKSA-N	C16H22BrN5	InChI=1S/C16H22BrN5/c17-10-4-5-11-12-6-8-20-13(15(12)22-14(11)9-10)3-1-2-7-21-16(18)19/h4-5,9,13,20,22H,1-3,6-8H2,(H4,18,19,21)/t13-/m0/s1	364.28300	NC(=N)NCCCC[C@@H]1NCCc2c1[nH]c1cc(Br)ccc21				pmid	21846091;	;formula	C16H22BrN5
chebi:116139				LSM-27595		C24H20N4O4S	InChI=1S/C24H20N4O4S/c1-32-19-6-4-5-17(15-19)23(29)13-14-25-18-9-11-20(12-10-18)33(30,31)28-24-16-26-21-7-2-3-8-22(21)27-24/h2-12,14-16H,13H2,1H3,(H,27,28)	460.507	COC1=CC=CC(=C1)C(=O)CC=NC2=CC=C(C=C2)S(=O)(=O)NC3=NC4=CC=CC=C4N=C3	XTIYLNTXJFRJPN-UHFFFAOYSA-N		chebi:76224		lincs	LSM-27595;	;formula	C24H20N4O4S
chebi:8981				SC-1271		C18H15ClN2O4	InChI=1S/C18H15ClN2O4/c1-2-10-25-14-5-3-4-13-15(14)17(22)16(18(23)24)20-21(13)12-8-6-11(19)7-9-12/h3-9H,2,10H2,1H3,(H,23,24)	SC-1271	VFYQJNIDOUTUCX-UHFFFAOYSA-N	CCCOc1cccc2n(nc(C(O)=O)c(=O)c12)-c1ccc(Cl)cc1	358.776	1-(4'-Chlorophenyl)-1,4-dihydro-4-oxo-5-propoxycinnoline-3-carboxylic acid				kegg	C10969;	;formula	C18H15ClN2O4
chebi:66253				topopyrone B		InChI=1S/C18H9ClO7/c1-5-2-8(20)13-10(26-5)4-7-11(17(13)24)16(23)12-6(15(7)22)3-9(21)14(19)18(12)25/h2-4,21,24-25H,1H3	372.71300	8-chloro-5,7,9-trihydroxy-2-methyl-4H-naphtho[2,3-g]chromene-4,6,11-trione	XQMOGUIQWMFPBF-UHFFFAOYSA-N	C18H9ClO7	Cc1cc(=O)c2c(O)c3C(=O)c4c(O)c(Cl)c(O)cc4C(=O)c3cc2o1		chebi:25830		pmid	11099218	17020299	11099219;	;formula	C18H9ClO7;	;reaxys	8732205
chebi:103443				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		InChI=1S/C32H49N3O6S/c1-7-17-34(6)21-31-24(3)20-35(25(4)22-36)32(37)29-19-27(33-42(38,39)28-14-11-23(2)12-15-28)13-16-30(29)41-26(5)10-8-9-18-40-31/h11-16,19,24-26,31,33,36H,7-10,17-18,20-22H2,1-6H3/t24-,25-,26+,31-/m1/s1	YZTWEKNKNNRJIX-ZGQJUUMOSA-N	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H](CCCCO1)C)[C@H](C)CO)C	603.815	C32H49N3O6S		chebi:24995		lincs	LSM-14787;	;formula	C32H49N3O6S
chebi:72088				phosphatidylserine 42:3(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS 42:3	phosphatidylserine(42:3)	869.1788	PS(42:3)	C48H87NO10P		chebi:57262		formula	C48H87NO10P
chebi:123189				6-[[1-[(4-fluorophenyl)methyl]-2-pyrrolyl]methylidene]-5-imino-7-thiazolo[3,2-a]pyrimidinone		JBRAXOVHXFNSOM-UHFFFAOYSA-N	C18H13FN4OS	InChI=1S/C18H13FN4OS/c19-13-5-3-12(4-6-13)11-22-7-1-2-14(22)10-15-16(20)23-8-9-25-18(23)21-17(15)24/h1-10,20H,11H2	352.387	C1=CN(C(=C1)C=C2C(=N)N3C=CSC3=NC2=O)CC4=CC=C(C=C4)F				lincs	LSM-34631;	;formula	C18H13FN4OS
chebi:103939				1-[3-[(1-chloro-2-naphthalenyl)oxy]propyl]imidazole		GTIQSTLOVFXLMS-UHFFFAOYSA-N	InChI=1S/C16H15ClN2O/c17-16-14-5-2-1-4-13(14)6-7-15(16)20-11-3-9-19-10-8-18-12-19/h1-2,4-8,10,12H,3,9,11H2	286.757	C1=CC=C2C(=C1)C=CC(=C2Cl)OCCCN3C=CN=C3	C16H15ClN2O				lincs	LSM-15292;	;formula	C16H15ClN2O
chebi:119723				3-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		InChI=1S/C26H29FN4O5S/c1-17-13-31(18(2)15-32)37(34,35)25-8-7-19(21-11-28-16-29-12-21)10-23(25)36-24(17)14-30(3)26(33)20-5-4-6-22(27)9-20/h4-12,16-18,24,32H,13-15H2,1-3H3/t17-,18+,24-/m1/s1	C26H29FN4O5S	YKMJVYSWBOXOTH-NXMSCROESA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO	528.598				lincs	LSM-31167;	;formula	C26H29FN4O5S
chebi:119344				LSM-30793		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)C5=CC=CC=C5N2C)[C@@H](C)CO	589.747	C33H39N3O5S	GTYKJOKWQTUGAM-FOUYOVOOSA-N	InChI=1S/C33H39N3O5S/c1-22-14-16-26(17-15-22)42(39,40)34(4)19-30-23(2)18-36(24(3)20-37)33(38)32-31(27-11-7-6-10-25(27)21-41-30)28-12-8-9-13-29(28)35(32)5/h6-17,23-24,30,37H,18-21H2,1-5H3/t23-,24-,30+/m0/s1		chebi:35358		lincs	LSM-30793;	;formula	C33H39N3O5S
chebi:112724				N'-[[5-(hydroxymethyl)-2-methyl-3-oxo-4-pyridinylidene]methyl]-4-methoxybenzohydrazide		315.324	InChI=1S/C16H17N3O4/c1-10-15(21)14(12(9-20)7-17-10)8-18-19-16(22)11-3-5-13(23-2)6-4-11/h3-8,18,20H,9H2,1-2H3,(H,19,22)	CC1=NC=C(C(=CNNC(=O)C2=CC=C(C=C2)OC)C1=O)CO	WUISSPDJBPMDGE-UHFFFAOYSA-N	C16H17N3O4		chebi:22723		lincs	LSM-24134;	;formula	C16H17N3O4
chebi:103393				N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C30H45N3O7S	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C	InChI=1S/C30H45N3O7S/c1-21-18-33(22(2)20-34)30(35)27-17-24(31-41(36,37)26-13-11-25(38-6)12-14-26)10-15-28(27)40-23(3)9-7-8-16-39-29(21)19-32(4)5/h10-15,17,21-23,29,31,34H,7-9,16,18-20H2,1-6H3/t21-,22-,23+,29+/m1/s1	IVNRRFOIDKKMKL-NBOGMJGSSA-N	591.761		chebi:24995		lincs	LSM-14737;	;formula	C30H45N3O7S
chebi:39457		chebi:37019	chebi:13682	chebi:8677		pyrimidine ribonucleoside 5'-monophosphate		Pyrimidine 5'-nucleotide	pyrimidine 5'-nucleotide	pyrimidine ribonucleoside 5'-phosphate	pyrimidine ribonucleoside 5'-monophosphates		chebi:37010	chebi:26443		kegg	C03536;	;formula	
chebi:33174				tetrafluoromagnesate(2-)		tetrafluoridomagnesate(2-)	TETRAFLUOROMAGNESATE(2-)	XVYWAXYEHHUKQW-UHFFFAOYSA-J	[MgF4](2-)	MgF4(2-)	100.29861	F[Mg--](F)(F)F	InChI=1S/4FH.Mg/h4*1H;/q;;;;+2/p-4	F4Mg				pdbechem	MF4;	;gmelin	323671;	;formula	F4Mg
chebi:80097				5-Dehydroavenasterol		410.67490	C29H46O	C\\C=C(\\CC[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C	XPRWWANUPMYKMF-UUHDPGOWSA-N	InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10-11,19-20,23,25-27,30H,8-9,12-18H2,1-6H3/b21-7-/t20-,23+,25?,26?,27?,28+,29-/m1/s1				kegg	C15783;	;knapsack	C00007527;	;formula	C29H46O
chebi:77526				(9Z,12Z,15Z,18Z)-tetracosatetraenoic acid		MMJZTSLHOIGZPU-DOFZRALJSA-N	C24:4n-6,9,12,15	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCC(O)=O	InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-23H2,1H3,(H,25,26)/b7-6-,10-9-,13-12-,16-15-	Tetracosatetraenoic acid	C24H40O2	all-cis-tetracosa-9,12,15,18-tetraenoic acid	(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoic acid	360.57320	9Z,12Z,15Z,18Z-Tetracosatetraenoic acid	Tetracosatetraenoic acid (24:4n-6)		chebi:78867	chebi:36009		hmdb	HMDB06246;	;reaxys	6085928;	;pmid	12324227;	;formula	C24H40O2;	;lipid_maps_instance	LMFA01030819
chebi:102488				1-[(5S,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea		SXLNUQFFJOVPKX-LJKQEARRSA-N	C28H37FN4O4	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CC4	512.617	InChI=1S/C28H37FN4O4/c1-18-14-33(15-20-9-10-20)19(2)17-37-25-13-21(30-28(35)31-24-8-6-5-7-23(24)29)11-12-22(25)27(34)32(3)16-26(18)36-4/h5-8,11-13,18-20,26H,9-10,14-17H2,1-4H3,(H2,30,31,35)/t18-,19-,26-/m1/s1		chebi:24995		lincs	LSM-13837;	;formula	C28H37FN4O4
chebi:66576				leufolin B		580.53610	C30H28O12	4-[(2S)-6,8-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl]phenyl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside	InChI=1S/C30H28O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-26(36)27(37)28(38)30(42-24)40-19-8-4-16(5-9-19)23-13-21(33)20-11-18(32)12-22(34)29(20)41-23/h1-12,23-24,26-28,30-32,34,36-38H,13-14H2/b10-3+/t23-,24+,26+,27-,28+,30+/m0/s1	{6-[4-(6,8-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3,5-dihydroxytetrahydro-2Hpyran-2-yl}methyl-(E)-3(4-hydroxyphenyl)-2-propenoate	O[C@@H]1[C@@H](COC(=O)\\C=C\\c2ccc(O)cc2)O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3cc(O)cc(O)c3O2)[C@H](O)[C@H]1O	QVEGPDNSRBIZKA-QXAKUUBASA-N		chebi:38749	chebi:72730	chebi:22798	chebi:36087		reaxys	11126780;	;formula	C30H28O12;	;pmid	17909500
chebi:130774				(6S,7R,8S)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C24H31N3O3	409.522	VNKVSVFDGMBXSL-MQSCRBSSSA-N	CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4CCCC4	InChI=1S/C24H31N3O3/c1-16(2)7-8-17-9-11-18(12-10-17)23-20-13-26(14-22(29)27(20)21(23)15-28)24(30)25-19-5-3-4-6-19/h9-12,16,19-21,23,28H,3-6,13-15H2,1-2H3,(H,25,30)/t20-,21-,23-/m1/s1				lincs	LSM-42323;	;formula	C24H31N3O3
chebi:60244				Ac-Asp-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu		acetylated E2 component of pyruvate dehydrogenase	N-acetyl-aspartyllysylalanylthreonylisoleucylglycylphenylalanylglutamylvalylglutaminylglutamylglutamic acid	N-acetyl-L-alpha-aspartyl-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid	PDC-E2	InChI=1S/C61H94N14O24/c1-8-30(4)49(74-60(97)50(32(6)76)75-51(88)31(5)65-52(89)35(16-12-13-25-62)68-57(94)41(27-47(86)87)66-33(7)77)58(95)64-28-43(79)67-40(26-34-14-10-9-11-15-34)56(93)70-38(19-23-45(82)83)55(92)73-48(29(2)3)59(96)71-36(17-21-42(63)78)53(90)69-37(18-22-44(80)81)54(91)72-39(61(98)99)20-24-46(84)85/h9-11,14-15,29-32,35-41,48-50,76H,8,12-13,16-28,62H2,1-7H3,(H2,63,78)(H,64,95)(H,65,89)(H,66,77)(H,67,79)(H,68,94)(H,69,90)(H,70,93)(H,71,96)(H,72,91)(H,73,92)(H,74,97)(H,75,88)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,98,99)/t30-,31-,32+,35-,36-,37-,38-,39-,40-,41-,48-,49-,50-/m0/s1	1407.47850	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	QCHQVPPBLFSODM-MZWCVTMLSA-N	C61H94N14O24		chebi:15841		formula	C61H94N14O24
chebi:130969				(1R)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(pyridin-4-ylmethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C29H30FN5O3/c1-33-24-13-22(38-2)6-7-23(24)26-27(33)25(15-36)34(14-19-8-10-31-11-9-19)16-29(26)17-35(18-29)28(37)32-21-5-3-4-20(30)12-21/h3-13,25,36H,14-18H2,1-2H3,(H,32,37)/t25-/m0/s1	515.580	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)NC5=CC(=CC=C5)F)CC6=CC=NC=C6)CO	C29H30FN5O3	AQENCQUVZVEJNW-VWLOTQADSA-N				lincs	LSM-42517;	;formula	C29H30FN5O3
chebi:131767				D-erythrulose 1-phosphate(2-)		TZCZUVPSFJZERP-GSVOUGTGSA-L	C4H7O7P	D-erythrulose 1-phosphate	OC[C@H](C(COP([O-])([O-])=O)=O)O	InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m1/s1	(3R)-3,4-dihydroxy-2-oxobutyl phosphate	198.068				metacyc	CPD-19135;	;formula	C4H7O7P;	;pmid	25453104
chebi:129028				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CNC)[C@H](C)CO	QOQOLXTVYWSIIG-MRUHUIDDSA-N	477.576	C23H31N3O6S	InChI=1S/C23H31N3O6S/c1-15-13-26(16(2)14-27)23(28)19-6-5-7-20(22(19)32-21(15)12-24-3)25-33(29,30)18-10-8-17(31-4)9-11-18/h5-11,15-16,21,24-25,27H,12-14H2,1-4H3/t15-,16+,21-/m0/s1		chebi:35358		lincs	LSM-40580;	;formula	C23H31N3O6S
chebi:111201				3,7-dibutyl-3,7-dimethyl-2,6-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-1,5-dithione		RDNFFQNLAUZJTP-UHFFFAOYSA-N	InChI=1S/C14H26N4S2/c1-5-7-9-13(3)15-11(19)18-14(4,10-8-6-2)16-12(20)17(13)18/h5-10H2,1-4H3,(H,15,19)(H,16,20)	C14H26N4S2	314.516	CCCCC1(NC(=S)N2N1C(=S)NC2(C)CCCC)C				lincs	LSM-22657;	;formula	C14H26N4S2
chebi:91744				7-[4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]-5-heptenoic acid		C1C(C(OC(O1)C(F)(F)F)C2=CC=CC=C2O)CC=CCCCC(=O)O	C18H21F3O5	374.352	ZWAVGFSZMACJHA-UHFFFAOYSA-N	InChI=1S/C18H21F3O5/c19-18(20,21)17-25-11-12(7-3-1-2-4-10-15(23)24)16(26-17)13-8-5-6-9-14(13)22/h1,3,5-6,8-9,12,16-17,22H,2,4,7,10-11H2,(H,23,24)		chebi:59554		lincs	LSM-1619;	;formula	C18H21F3O5
chebi:132178				quinclorac(1-)		3,7-dichloroquinoline-8-carboxylate	InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)/p-1	FFSSWMQPCJRCRV-UHFFFAOYSA-M	C10H4Cl2NO2	C1(=CC=C2C(=C1C([O-])=O)N=CC(=C2)Cl)Cl	quinclorac anion	241.051		chebi:35757		formula	C10H4Cl2NO2
chebi:70334				3beta-hydroxyergosta-8,24(28)-dien-7-one		(3beta,5alpha)-3-hydroxyergosta-8,24(28)-dien-7-one	InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h17,19-23,29H,3,7-16H2,1-2,4-6H3/t19-,20-,21+,22-,23+,27+,28-/m1/s1	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3=O	C28H44O2	412.64780	XNNFSCUGVQFHNA-KLARHEOWSA-N		chebi:36836	chebi:47789		pmid	21043476;	;formula	C28H44O2;	;reaxys	21092008
chebi:71286				3-nitrotyramine zwitterion		[NH3+]CCc1ccc([O-])c(c1)N(=O)=O	InChI=1S/C8H10N2O3/c9-4-3-6-1-2-8(11)7(5-6)10(12)13/h1-2,5,11H,3-4,9H2	C8H10N2O3	4-(2-azaniumylethyl)-2-nitrophenolate	182.17660	IUCYCHQMRZWPGT-UHFFFAOYSA-N	3-nitrotyramine	4-(2-ammonioethyl)-2-nitrophenolate				formula	C8H10N2O3
chebi:64145				1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine		C19H25NS	BTCP	N-(1-(2-Benzo(b)thiophenyl)cyclohexyl)piperidine	1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine	299.47400	1-Btcp	RGSVXQJPSWZXOP-UHFFFAOYSA-N	InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2	GK 13	1-(1-Benzo(b)thien-2-ylcyclohexyl)piperidine	C1CCN(CC1)C1(CCCCC1)c1cc2ccccc2s1				cas	112726-66-6;	;lincs	LSM-4551;	;reaxys	4235947;	;formula	C19H25NS
chebi:59880				encainide hydrochloride		4-methoxy-2'-(2-(1-methyl-2-piperidyl)ethyl)benzanilide hydrochloride	(+-)-2'-(2-(1-methyl-2-piperidyl)ethyl)-p-anisanilide monohydrochloride	388.93100	Cl.COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1C	4-methoxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide hydrochloride	2-(2-{2-[(4-methoxybenzoyl)amino]phenyl}ethyl)-1-methylpiperidinium chloride	C22H29ClN2O2	encainide HCl	OJIIZIWOLTYOBS-UHFFFAOYSA-N	InChI=1S/C22H28N2O2.ClH/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18;/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25);1H				cas	66794-74-9;	;drugbank	DB01228;	;kegg	D03991;	;beilstein	6360008;	;formula	C22H29ClN2O2
chebi:92341				N-[4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]phenyl]methanesulfonamide		CS(=O)(=O)NC1=CC=C(C=C1)CC2=NOC(=N2)C3=CC4=C(C=C3)NC=C4CCN	InChI=1S/C20H21N5O3S/c1-29(26,27)25-16-5-2-13(3-6-16)10-19-23-20(28-24-19)14-4-7-18-17(11-14)15(8-9-21)12-22-18/h2-7,11-12,22,25H,8-10,21H2,1H3	411.479	C20H21N5O3S	HKXMQLISPYELRD-UHFFFAOYSA-N				lincs	LSM-2416;	;formula	C20H21N5O3S
chebi:18024		chebi:20978	chebi:20976		D-galacturonic acid		C6H10O7	D-galacturonate	D-galacturonic acid	D-galacturonic acids		chebi:33830		pmid	21683149	24502254;	;formula	C6H10O7
chebi:105786				2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-2-propenoic acid ethyl ester		InChI=1S/C23H24N2O5/c1-5-29-23(27)18(13-24)11-17-7-9-20(21(12-17)28-4)30-14-22(26)25-19-8-6-15(2)10-16(19)3/h6-12H,5,14H2,1-4H3,(H,25,26)	408.448	CUTUECHMSUWIPQ-UHFFFAOYSA-N	CCOC(=O)C(=CC1=CC(=C(C=C1)OCC(=O)NC2=C(C=C(C=C2)C)C)OC)C#N	C23H24N2O5		chebi:24689		lincs	LSM-17148;	;formula	C23H24N2O5
chebi:15686		chebi:335	chebi:10968	chebi:43026	chebi:18680	chebi:10996		(R)-acetoin		(R)-3-hydroxy-2-butanone	C4H8O2	(R)-dimethylketol	(R)-acetoin	InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1	(R)-Dimethylketol	(3R)-3-hydroxybutan-2-one	(R)-3-Hydroxybutan-2-one	(R)-2-acetoin	(R)-3-hydroxybutan-2-one	88.10512	ROWKJAVDOGWPAT-GSVOUGTGSA-N	C[C@@H](O)C(C)=O	(R)-2-Acetoin	(R)-3-Hydroxy-2-butanone	(R)-Acetoin		chebi:15688		cas	513-86-0	53584-56-8;	;kegg	C00810;	;formula	C4H8O2
chebi:1726				3beta-Hydroxysterol		InChI=1S/C17H28O/c18-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-18H,1-10H2/t11?,12?,13-,14?,15?,16?,17?/m0/s1	3beta-Hydroxysterol	248.404	FPXSXMFOYWRHDX-HZGJFSSPSA-N	C28H42O	O[C@H]1CCC2C(CCC3C4CCCC4CCC23)C1		chebi:36836		kegg	C02799;	;formula	C28H42O
chebi:127265				[(1R,2aS,8bS)-2-[(4-methoxyphenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol		310.391	UXXSKSIMPYZVFE-QYZOEREBSA-N	InChI=1S/C19H22N2O2/c1-23-14-8-6-13(7-9-14)11-21-17-10-20-16-5-3-2-4-15(16)19(17)18(21)12-22/h2-9,17-20,22H,10-12H2,1H3/t17-,18+,19+/m1/s1	C19H22N2O2	COC1=CC=C(C=C1)CN2[C@@H]3CNC4=CC=CC=C4[C@@H]3[C@@H]2CO				lincs	LSM-38825;	;formula	C19H22N2O2
chebi:29318				aminyl		NH2(.)	[H][N][H]	MDFFNEOEWAXZRQ-UHFFFAOYSA-N	16.02262	azanyl	H2N	dihydridonitrogen(.)	InChI=1S/H2N/h1H2	aminyl				cas	13770-40-6;	;formula	H2N
chebi:34878				NS 1608		Oc1ccc(Cl)cc1NC(=O)Nc1cccc(c1)C(F)(F)F	C14H10ClF3N2O2	330.690	InChI=1S/C14H10ClF3N2O2/c15-9-4-5-12(21)11(7-9)20-13(22)19-10-3-1-2-8(6-10)14(16,17)18/h1-7,21H,(H2,19,20,22)	KRHJDJMOIKRPNN-UHFFFAOYSA-N	NS 1608				cas	160383-80-2;	;kegg	C13835;	;formula	C14H10ClF3N2O2
chebi:4509				diclofenac sodium		C14H10Cl2NO2.Na	[Na+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl	2-((2,6-dichlorophenyl)amino)benzeneacetic acid monosodium salt	sodium (o-(2,6-dichloroanilino)phenyl)acetate	InChI=1S/C14H11Cl2NO2.Na/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1	(o-(2,6-dichloroanilino)phenyl)acetic acid monosodium salt	(o-(2,6-dichloroanilino)phenyl)acetic acid sodium salt	KPHWPUGNDIVLNH-UHFFFAOYSA-M	318.13000	sodium diclofenac	sodium (o-((2,6-dichlorophenyl)amino)phenyl)acetate	sodium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate	C14H10Cl2NNaO2				cas	15307-79-6;	;kegg	D00904;	;formula	C14H10Cl2NO2.Na	C14H10Cl2NNaO2;	;beilstein	3581138;	;drugbank	DB00586;	;pmid	1502708
chebi:59300				alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc		Kdoalpha2-8Kdoalpha2-6GlcNAcbeta	CIECPUURYJLGLP-BFXSNYIPSA-N	InChI=1S/C24H39NO20/c1-7(27)25-13-17(35)16(34)12(43-20(13)36)6-42-24(22(39)40)3-9(29)15(33)19(45-24)11(31)5-41-23(21(37)38)2-8(28)14(32)18(44-23)10(30)4-26/h8-20,26,28-36H,2-6H2,1H3,(H,25,27)(H,37,38)(H,39,40)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,23-,24-/m1/s1	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranose	661.56120	alpha-D-Kdop-(2->8)-alpha-D-Kdop-(2->6)-beta-D-GlcpNAc	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO	C24H39NO20				pmid	11061033;	;formula	C24H39NO20
chebi:64290				erythromycin cation		erythromycin cation				formula	
chebi:107932				N-(1-dibutoxyphosphoryl-4-oxo-1-naphthalenyl)benzenesulfonamide		InChI=1S/C24H30NO6PS/c1-3-5-18-30-32(27,31-19-6-4-2)24(25-33(28,29)20-12-8-7-9-13-20)17-16-23(26)21-14-10-11-15-22(21)24/h7-17,25H,3-6,18-19H2,1-2H3	491.539	CCCCOP(=O)(C1(C=CC(=O)C2=CC=CC=C21)NS(=O)(=O)C3=CC=CC=C3)OCCCC	YTKZIUFDINVYGN-UHFFFAOYSA-N	C24H30NO6PS				lincs	LSM-19309;	;formula	C24H30NO6PS
chebi:92312				1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one		AYMYWHCQALZEGT-UHFFFAOYSA-N	C1=CC(=C(C=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O)O	InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H	C15H12O5	272.253		chebi:23086		lincs	LSM-2378;	;formula	C15H12O5
chebi:87216				azocarmine B(2-)		AWVYDATYHKYCOW-UHFFFAOYSA-L	azocarmine B anion	[O-]S(=O)(=O)c1ccc(Nc2cc3[n+](-c4ccccc4)c4ccccc4nc3c3ccc(cc23)S([O-])(=O)=O)c(c1)S([O-])(=O)=O	InChI=1S/C28H19N3O9S3/c32-41(33,34)18-10-12-20-21(14-18)24(29-23-13-11-19(42(35,36)37)15-27(23)43(38,39)40)16-26-28(20)30-22-8-4-5-9-25(22)31(26)17-6-2-1-3-7-17/h1-16H,(H3,32,33,34,35,36,37,38,39,40)/p-2	C28H17N3O9S3	635.64500	4-[(7-phenyl-3-sulfonatobenzo[a]phenazin-7-ium-5-yl)amino]benzene-1,3-disulfonate		chebi:33554		formula	C28H17N3O9S3
chebi:95295				1-[(3R,9S,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C35H45FN4O7S	684.820	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-35(43)37-28-11-6-5-7-12-28)15-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)48(44,45)30-16-13-27(36)14-17-30/h5-7,11-18,20,24-26,33,41H,8-10,19,21-23H2,1-4H3,(H2,37,38,43)/t24-,25+,26+,33+/m0/s1	GEPQSEIVCGMSGO-GJFGOQOUSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F		chebi:24995		lincs	LSM-6640;	;formula	C35H45FN4O7S
chebi:92949				4-[4-(2-fluorophenyl)phenyl]-N-(4-hydroxyphenyl)butanamide		InChI=1S/C22H20FNO2/c23-21-6-2-1-5-20(21)17-10-8-16(9-11-17)4-3-7-22(26)24-18-12-14-19(25)15-13-18/h1-2,5-6,8-15,25H,3-4,7H2,(H,24,26)	ODYAQBDIXCVKAE-UHFFFAOYSA-N	349.399	C22H20FNO2	C1=CC=C(C(=C1)C2=CC=C(C=C2)CCCC(=O)NC3=CC=C(C=C3)O)F				lincs	LSM-3203;	;formula	C22H20FNO2
chebi:84808				1-tetradecanoyl-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine		PC(14:0/18:1(9Z))	Phosphatidylcholine(14:0/18:1w9)	NXASLICYTANYBI-OQHNRNOKSA-N	Phosphatidylcholine(14:0/18:1)	CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC	Phosphatidylcholine(14:0/18:1n9)	(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(tetradecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	PC(14:0/18:1n9)	GPCho(14:0/18:1w9)	C40H78NO8P	732.02300	InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h19-20,38H,6-18,21-37H2,1-5H3/b20-19-/t38-/m1/s1	1-myristoyl-2-oleoyl-sn-glycero-3-phosphocholine	PC(14:0/18:1w9)	GPCho(14:0/18:1)	PC(14:0/18:1)	GPCho(14:0/18:1n9)		chebi:66849	chebi:87691		hmdb	HMDB07873;	;formula	C40H78NO8P;	;lipid_maps_instance	LMGP01010492
chebi:90705				SB 203580		InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)	C21H16FN3OS	SB203580	4-{4-(4-fluorophenyl)-2-[4-(methanesulfinyl)phenyl]-1H-imidazol-5-yl}pyridine	4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole	377.437	CDMGBJANTYXAIV-UHFFFAOYSA-N	SB-203580	S(C=1C=CC(C2=NC(C=3C=CN=CC3)=C(N2)C4=CC=C(C=C4)F)=CC1)(C)=O				cas	152121-47-6;	;lincs	LSM-1168;	;pmid	25744405	26277520	25593217	25496832	26537343	25172309	25465717	25655298	26423029	24563432	25727011	25924425	11457647	25724654	25366607	25242011	25676262	25500336	26350014;	;formula	C21H16FN3OS;	;reaxys	8078222
chebi:76429				(S)-3-hydroxydodecanedioyl-CoA		995.81900	C33H56N7O20P3S	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-11-carboxy-3-hydroxyundecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(S)-3-hydroxydodecanedioyl-coenzyme A	InChI=1S/C33H56N7O20P3S/c1-33(2,28(47)31(48)36-12-11-22(42)35-13-14-64-24(45)15-20(41)9-7-5-3-4-6-8-10-23(43)44)17-57-63(54,55)60-62(52,53)56-16-21-27(59-61(49,50)51)26(46)32(58-21)40-19-39-25-29(34)37-18-38-30(25)40/h18-21,26-28,32,41,46-47H,3-17H2,1-2H3,(H,35,42)(H,36,48)(H,43,44)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/t20-,21+,26+,27+,28-,32+/m0/s1	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCC(O)=O	OOBIFVLIQDTVQU-IWSLRNGJSA-N		chebi:15455		formula	C33H56N7O20P3S
chebi:106581				1-(3-chlorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33ClN4O4	BTNLJZNTSQHFEG-DGGJZMOXSA-N	489.008	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C25H33ClN4O4/c1-16-13-29(3)17(2)15-34-22-10-9-20(12-21(22)24(31)30(4)14-23(16)33-5)28-25(32)27-19-8-6-7-18(26)11-19/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17+,23+/m1/s1		chebi:24995		lincs	LSM-17939;	;formula	C25H33ClN4O4
chebi:94959				4-[[4-(2,5-dimethylphenyl)-1-piperazinyl]methyl]-2-methoxyphenol		InChI=1S/C20H26N2O2/c1-15-4-5-16(2)18(12-15)22-10-8-21(9-11-22)14-17-6-7-19(23)20(13-17)24-3/h4-7,12-13,23H,8-11,14H2,1-3H3	CC1=CC(=C(C=C1)C)N2CCN(CC2)CC3=CC(=C(C=C3)O)OC	326.433	YTCCDDUVWURUKP-UHFFFAOYSA-N	C20H26N2O2				lincs	LSM-6178;	;formula	C20H26N2O2
chebi:108791				N-[(2R,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		JWXWRTLQHUTWJR-BOSRLCDASA-N	564.717	InChI=1S/C32H44N4O5/c1-22-19-36(23(2)21-37)31(39)18-25-17-27(33-30(38)16-24-10-6-4-7-11-24)14-15-28(25)41-29(22)20-35(3)32(40)34-26-12-8-5-9-13-26/h4,6-7,10-11,14-15,17,22-23,26,29,37H,5,8-9,12-13,16,18-21H2,1-3H3,(H,33,38)(H,34,40)/t22-,23-,29-/m0/s1	C32H44N4O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO		chebi:22160		lincs	LSM-20190;	;formula	C32H44N4O5
chebi:125748				[(8R,9R,10R)-6-(2-pyridinylmethyl)-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C26H30N4O/c31-19-25-26(21-10-8-20(9-11-21)22-6-5-12-27-16-22)24-18-29(14-3-4-15-30(24)25)17-23-7-1-2-13-28-23/h1-2,5-13,16,24-26,31H,3-4,14-15,17-19H2/t24-,25-,26+/m0/s1	ZLAMFFFFACPEQP-KKUQBAQOSA-N	C26H30N4O	414.544	C1CCN2[C@@H](CN(C1)CC3=CC=CC=N3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CN=CC=C5				lincs	LSM-37317;	;formula	C26H30N4O
chebi:65915				FR901464		(2S,3Z)-5-{[(2R,3R,5S,6S)-6-{(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]oct-5-yl]-3-methylpenta-2,4-dien-1-yl}-2,5-dimethyltetrahydro-2H-pyran-3-yl]amino}-5-oxopent-3-en-2-yl acetate	InChI=1S/C27H41NO8/c1-16(8-11-23-25(31)27(15-33-27)14-26(6,32)36-23)7-10-22-17(2)13-21(19(4)35-22)28-24(30)12-9-18(3)34-20(5)29/h7-9,11-12,17-19,21-23,25,31-32H,10,13-15H2,1-6H3,(H,28,30)/b11-8+,12-9-,16-7+/t17-,18-,19+,21+,22-,23+,25+,26-,27+/m0/s1	C27H41NO8	C[C@H]1C[C@@H](NC(=O)\\C=C/[C@H](C)OC(C)=O)[C@@H](C)O[C@H]1C\\C=C(C)\\C=C\\[C@H]1O[C@](C)(O)C[C@@]2(CO2)[C@@H]1O	507.61630	PJKVJJDQXZARCA-QHYZBLTGSA-N		chebi:47622	chebi:133131	chebi:59780	chebi:29347		cas	146478-72-0;	;patent	US2011086909	WO2009031999;	;pmid	17279752	9031664	21226105;	;formula	C27H41NO8;	;reaxys	8176008
chebi:75236				[2)-beta-QuiN4Fm-(1->4)-alpha-GalNAcAN-(1->4)-alpha-GalNAcAN-(1->3)-beta-QuiNAc-(1->2)-beta-QuiN4Fm-(1->4)-alpha-GalNAcAN-(1->4)-alpha-GalNAcAN-(1->3)-beta-QuiNAc-(1->]n		(oag)2	[->2)-beta-QuiN4Fm-(1->4)-alpha-GalNAcAN-(1->4)-alpha-GalNAcAN-(1->3)-beta-QuiNAc-(1->->2)-beta-QuiN4Fm-(1->4)-alpha-GalNAcAN-(1->4)-alpha-GalNAcAN-(1->3)-beta-QuiNAc-(1->]n	1615.55350	[2)-4,6-dideoxy-4-formamido-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucosyl-(1->2)-4,6-dideoxy-4-formamido-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucosyl-(1->]n	[->2)-4,6-dideoxy-4-formamido-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucosyl-(1->->2)-4,6-dideoxy-4-formamido-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucosyl-(1->]n	[2)-4,6-dideoxy-4-formamido-beta-D-glucose-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamide-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamide-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucose-(1->2)-4,6-dideoxy-4-formamido-beta-D-glucose-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamide-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamide-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucose-(1->]n	Qui4NFm-GalNAcAN-GalNAcAN-QuiNAc-Qui4NFm-GalNAcAN-GalNAcAN-QuiNAc	[->2)-4,6-dideoxy-4-formamido-beta-D-glucose-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamide-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamide-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucose-(1->2)-4,6-dideoxy-4-formamido-beta-D-glucose-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamide-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamide-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucose-(1->]n	(C62H96N12O36)n				pmid	23844703;	;formula	(C62H96N12O36)n
chebi:15870		chebi:13897	chebi:3075		betaine aldehyde hydrate		InChI=1S/C5H14NO2/c1-6(2,3)4-5(7)8/h5,7-8H,4H2,1-3H3/q+1	2,2-dihydroxy-N,N,N-trimethylethanaminium	C[N+](C)(C)CC(O)O	C5H14NO2	glycine betaine aldehyde hydrate	betaine aldehyde hydrate	HEHORKLRCFPRON-UHFFFAOYSA-N	120.17020		chebi:35267	chebi:63733		kegg	C07345;	;metacyc	BETAINE-ALDEHYDE-HYDRATE;	;formula	C5H14NO2;	;reaxys	1741515
chebi:35096				p-tert-Amylphenol		164.245	4-(1,1,3,3-Tetramethylbutyl)phenol	p-tert-Octylphenol	p-(1,1,3,3-Tetramethylbutyl)-Phenol	Tert-Octylphenol, flaked	p-Tert-Octylphenol	p-(1',1',3',3'-Tetramethylbutyl)phenol	InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3	p-Terc.oktylfenol	4-(2-methylbutan-2-yl)phenol	4-Tert-Octylphenol	4-(1,1,3,3-Tetramethylbutyl)-Phenol	NRZWYNLTFLDQQX-UHFFFAOYSA-N	p-(Tert-octyl)-Phenol	4-t-Amylphenol	CCC(C)(C)c1ccc(O)cc1	p-Octylphenol	Octylphenol pt	p-Terc.oktylfenol(Czech)	4-(1,1,3,3-Tetramethylbutyl)phenol (ACD/Name 4.0)	4-tert-Pentylphenol	p-tert-Amylphenol	p-Octylphenol (VAN)	Para-tert-Octylphenol	4-tert-Octylphenol	C11H16O	p-(1,1,3,3-Tetramethylbutyl)phenol	p-(1',1',3', 3'-Tetramethylbutyl)phenol				cas	140-66-9	80-46-6;	;kegg	C14226;	;hmdb	HMDB13825;	;formula	C11H16O
chebi:90160				beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	2778.544	N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	C106H176N8O76	InChI=1S/C106H176N8O76/c1-24(129)107-47-66(148)79(40(17-123)163-92(47)161)178-95-50(110-27(4)132)67(149)84(41(18-124)172-95)183-104-78(160)89(188-106-91(73(155)58(140)35(12-118)171-106)190-99-54(114-31(8)136)71(153)83(45(22-128)176-99)182-103-77(159)88(62(144)39(16-122)169-103)187-97-52(112-29(6)134)69(151)81(43(20-126)174-97)180-101-75(157)86(60(142)37(14-120)167-101)185-94-49(109-26(3)131)65(147)56(138)33(10-116)165-94)63(145)46(177-104)23-162-105-90(72(154)57(139)34(11-117)170-105)189-98-53(113-30(7)135)70(152)82(44(21-127)175-98)181-102-76(158)87(61(143)38(15-121)168-102)186-96-51(111-28(5)133)68(150)80(42(19-125)173-96)179-100-74(156)85(59(141)36(13-119)166-100)184-93-48(108-25(2)130)64(146)55(137)32(9-115)164-93/h32-106,115-128,137-161H,9-23H2,1-8H3,(H,107,129)(H,108,130)(H,109,131)(H,110,132)(H,111,133)(H,112,134)(H,113,135)(H,114,136)/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60+,61+,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74-,75-,76-,77-,78+,79-,80-,81-,82-,83-,84-,85+,86+,87+,88+,89+,90+,91+,92-,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106-/m1/s1	GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6(GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O[C@H]%13[C@@H]([C@H]([C@@H]([C@H](O%13)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@@H]%15CO)O)NC(C)=O)O)NC(C)=O)O	beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	DYJRYNBQCAVOHX-FILCBPCGSA-N	GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-6(GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3(GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta				pmid	25568069;	;formula	C106H176N8O76
chebi:117438				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C21H25N3O6S	InChI=1S/C21H25N3O6S/c1-31(27,28)24-14-2-3-18-16(8-14)17-9-15(29-19(12-25)21(17)30-18)10-20(26)23-11-13-4-6-22-7-5-13/h2-8,15,17,19,21,24-25H,9-12H2,1H3,(H,23,26)/t15-,17+,19-,21-/m0/s1	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=NC=C4	447.507	IMSLJZJFFZYXRC-MRCYXTNMSA-N		chebi:35358		lincs	LSM-28887;	;formula	C21H25N3O6S
chebi:92200				2-[1-(4-methylphenyl)-3-(1-pyrrolidinyl)prop-1-enyl]pyridine		InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3	CBEQULMOCCWAQT-UHFFFAOYSA-N	CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3	278.392	C19H22N2				lincs	LSM-2240;	;formula	C19H22N2
chebi:119025				N-[2-[(2R,5R,6S)-5-[[(2-fluorophenyl)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-1,3-benzodioxole-5-carboxamide		DNUVWNCDCIVCLB-FQELHTAISA-N	444.454	C1C[C@H]([C@H](O[C@H]1CCNC(=O)C2=CC3=C(C=C2)OCO3)CO)NC(=O)C4=CC=CC=C4F	InChI=1S/C23H25FN2O6/c24-17-4-2-1-3-16(17)23(29)26-18-7-6-15(32-21(18)12-27)9-10-25-22(28)14-5-8-19-20(11-14)31-13-30-19/h1-5,8,11,15,18,21,27H,6-7,9-10,12-13H2,(H,25,28)(H,26,29)/t15-,18-,21-/m1/s1	C23H25FN2O6				lincs	LSM-30474;	;formula	C23H25FN2O6
chebi:81252				Bitocholate		Bitocholic acid	C[C@H](C[C@@H](O)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	InChI=1S/C24H40O5/c1-13(10-20(26)22(28)29)17-6-7-18-16-5-4-14-11-15(25)8-9-23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16+,17-,18+,19+,20-,21+,23+,24-/m1/s1	C24H40O5	JVQJVQQIJKFTBS-OIQRMTBLSA-N	408.57140		chebi:3098		kegg	C17657;	;formula	C24H40O5
chebi:52401				2-phenoxyacetophenone		2-phenoxy-1-phenylethan-1-one	2-phenoxy-1-phenylethanone	O=C(COc1ccccc1)c1ccccc1	212.24390	C14H12O2	alpha-phenoxyacetophenone	InChI=1S/C14H12O2/c15-14(12-7-3-1-4-8-12)11-16-13-9-5-2-6-10-13/h1-10H,11H2	KRSXGTAVHIDVPM-UHFFFAOYSA-N		chebi:52399		formula	C14H12O2
chebi:62897				isopentenyl-UTP		CC(=C)CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	C14H23N2O15P3	isopentenyl uridine-triphosphate	552.25810	InChI=1S/C14H23N2O15P3/c1-8(2)4-6-27-32(21,22)30-34(25,26)31-33(23,24)28-7-9-11(18)12(19)13(29-9)16-5-3-10(17)15-14(16)20/h3,5,9,11-13,18-19H,1,4,6-7H2,2H3,(H,21,22)(H,23,24)(H,25,26)(H,15,17,20)/t9-,11-,12-,13-/m1/s1	SSDOYAOBANIALF-OJAKKHQRSA-N	uridine 5'-[P(3)-(3-methylbut-3-en-1-yl) trihydrogen triphosphate]				reaxys	11937611;	;formula	C14H23N2O15P3;	;pmid	7753173
chebi:28017		chebi:26751	chebi:9251	chebi:26750		starch		amylum	amidon	Starch	Staerke		chebi:37163		wikipedia	Starch;	;cas	9005-25-8;	;kegg	D06507	C00369	G10545
chebi:10454				cis-(z)-Flupenthixol		cis-(Z)-Flupenthixol	InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5-	OCCN1CCN(CC\\C=C2\\c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1	434.520	C23H25F3N2OS	NJMYODHXAKYRHW-DVZOWYKESA-N				cas	53772-82-0;	;kegg	C11191;	;formula	C23H25F3N2OS
chebi:29325				oxidooxomethyl		InChI=1S/CHO2/c2-1-3/h(H,2,3)/p-1	carboxyl radical	OCO(.-)	CO2(.-)	[O-][C]=O	44.00950	CO2	oxidocarbonyl	carbon dioxide anion	oxidooxomethyl	dioxidocarbonate(.1-)	[CO2](.-)	ORTFAQDWJHRMNX-UHFFFAOYSA-M				beilstein	1902717;	;formula	CO2;	;gmelin	990;	;cas	14485-07-5;	;reaxys	1902717;	;pmid	2841325	2832723
chebi:123373				3,4-dihydro-2H-quinolin-1-yl-(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)methanone		COC1=CC2=C(C=C1)C3=C(CC2)C(=NO3)C(=O)N4CCCC5=CC=CC=C54	InChI=1S/C22H20N2O3/c1-26-16-9-11-17-15(13-16)8-10-18-20(23-27-21(17)18)22(25)24-12-4-6-14-5-2-3-7-19(14)24/h2-3,5,7,9,11,13H,4,6,8,10,12H2,1H3	C22H20N2O3	FTHJGBUEJVSENS-UHFFFAOYSA-N	360.407				lincs	LSM-34815;	;formula	C22H20N2O3
chebi:96148				4-[(4R,5S)-5-[[[cyclobutyl(oxo)methyl]-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@@H]1CN(C)C(=O)C4CCC4)[C@@H](C)CO	C29H39N3O6S	SWUCWXMCDNCWDY-BVFVYWQFSA-N	InChI=1S/C29H39N3O6S/c1-19-16-32(20(2)18-33)39(36,37)27-14-13-24(21-9-11-23(12-10-21)28(34)30(3)4)15-25(27)38-26(19)17-31(5)29(35)22-7-6-8-22/h9-15,19-20,22,26,33H,6-8,16-18H2,1-5H3/t19-,20+,26-/m1/s1	557.704		chebi:22702		lincs	LSM-7527;	;formula	C29H39N3O6S
chebi:39248				henicosanoic acid		CCCCCCCCCCCCCCCCCCCCC(O)=O	C21H42O2	C21:0	heneicosanoic acid	n-heneicosylic acid	n-henicosanoic acid	n-heneicosanoic acid	Heneicosansaeure	CKDDRHZIAZRDBW-UHFFFAOYSA-N	21:0	326.55700	InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)	henicosanoic acid	heneicosylic acid		chebi:15904	chebi:39418		beilstein	1711889;	;formula	C21H42O2;	;lipid_maps_instance	LMFA01010021;	;cas	2363-71-5;	;pmid	9965255	16332663;	;reaxys	1711889
chebi:113057				(2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoic acid (4-oxo-1,2,3-benzotriazin-3-yl)methyl ester		C19H20N4O5	InChI=1S/C19H20N4O5/c1-11(23-17(25)12-6-2-3-7-13(12)18(23)26)19(27)28-10-22-16(24)14-8-4-5-9-15(14)20-21-22/h4-5,8-9,11-13H,2-3,6-7,10H2,1H3/t11-,12?,13?/m0/s1	C[C@@H](C(=O)OCN1C(=O)C2=CC=CC=C2N=N1)N3C(=O)C4CCCCC4C3=O	384.387	IWVSPGRPNPWQGN-HIFPTAJRSA-N		chebi:46874		lincs	LSM-24467;	;formula	C19H20N4O5
chebi:71390				N-(2-hydroxyheptacosanoyl)-15-methylhexadecasphing-4-enine		N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]-2-hydroxyheptacosanamide	WUTFAZMEKPWENX-MHJIKLBKSA-N	InChI=1S/C44H87NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-29-32-35-38-43(48)44(49)45-41(39-46)42(47)37-34-31-28-26-23-24-27-30-33-36-40(2)3/h34,37,40-43,46-48H,4-33,35-36,38-39H2,1-3H3,(H,45,49)/b37-34+/t41-,42+,43?/m0/s1	694.16590	CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	C44H87NO4		chebi:70846		formula	C44H87NO4
chebi:5782				Hydrocortisone Sodium Succinate		HHZQLQREDATOBM-CODXZCKSSA-M	InChI=1S/C25H34O8.Na/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);/q;+1/p-1/t16-,17-,18-,22+,23-,24-,25-;/m0./s1	Hydrocortisone Sodium Succinate	[Na+].C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC([O-])=O	484.515	C25H33O8.Na				cas	125-04-2;	;kegg	D00978	C08178;	;formula	C25H33O8.Na
chebi:63469				3-hydroxy-3-phenylpropionate		C9H9O3	InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1	OC(CC([O-])=O)c1ccccc1	165.16600	3-hydroxy-3-phenylpropionic acid anion	AYOLELPCNDVZKZ-UHFFFAOYSA-M	3-hydroxy-3-phenylpropanoate		chebi:22743	chebi:35757		metacyc	CPD-12218;	;formula	C9H9O3
chebi:381				(S)-2-Hydroxymonocarboxylic acid		(S)-2-Hydroxymonocarboxylic acid	C2H3O3R	O[C@@H]([*])C(O)=O	75.044				kegg	C04096;	;formula	C2H3O3R
chebi:118179				2-[(2R,5R,6S)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(2-pyridinylmethyl)acetamide		UBYVOLAQIVZNTP-SZVBFZGTSA-N	InChI=1S/C21H24F2N4O4/c22-13-4-6-16(23)18(9-13)27-21(30)26-17-7-5-15(31-19(17)12-28)10-20(29)25-11-14-3-1-2-8-24-14/h1-4,6,8-9,15,17,19,28H,5,7,10-12H2,(H,25,29)(H2,26,27,30)/t15-,17-,19-/m1/s1	434.437	C21H24F2N4O4	C1C[C@H]([C@H](O[C@H]1CC(=O)NCC2=CC=CC=N2)CO)NC(=O)NC3=C(C=CC(=C3)F)F				lincs	LSM-29628;	;formula	C21H24F2N4O4
chebi:51074				(R)-colchicine		InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m1/s1	N-[(7R)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide	C22H25NO6	IAKHMKGGTNLKSZ-MRXNPFEDSA-N	COc1cc2CC[C@@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC	399.43704		chebi:23359		beilstein	3226657;	;formula	C22H25NO6
chebi:108295				N-(5-chloro-2-methylphenyl)-4-[(4-chloro-1-pyrazolyl)methyl]benzamide		CC1=C(C=C(C=C1)Cl)NC(=O)C2=CC=C(C=C2)CN3C=C(C=N3)Cl	360.238	InChI=1S/C18H15Cl2N3O/c1-12-2-7-15(19)8-17(12)22-18(24)14-5-3-13(4-6-14)10-23-11-16(20)9-21-23/h2-9,11H,10H2,1H3,(H,22,24)	XQNKEFPXJRALFI-UHFFFAOYSA-N	C18H15Cl2N3O		chebi:22702		lincs	LSM-19672;	;formula	C18H15Cl2N3O
chebi:94110				2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-8'-[oxo-[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-3',4'-diphenyl-5-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]yl]prop-2-ynyl]propanedioic acid dimethyl ester		SIAMCPDTZJAYRI-XDWJUNQNSA-N	C51H48N6O10	904.963	COC(=O)C(CC#CC1=CC2=C(C=C1)NC(=O)[C@@]23[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC=CC=C5OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N8CCN(CC8)C9=NC=CC=N9)C(=O)OC	InChI=1S/C51H48N6O10/c1-64-46(60)36(47(61)65-2)19-11-13-32-21-22-38-37(31-32)51(49(63)54-38)40(45(59)55-25-27-56(28-26-55)50-52-23-12-24-53-50)42-48(62)67-43(34-16-7-4-8-17-34)41(33-14-5-3-6-15-33)57(42)44(51)35-18-9-10-20-39(35)66-30-29-58/h3-10,12,14-18,20-24,31,36,40-44,58H,19,25-30H2,1-2H3,(H,54,63)/t40-,41-,42-,43+,44+,51-/m1/s1				lincs	LSM-4717;	;formula	C51H48N6O10
chebi:122960				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCCC5=CC=CC=C5	HHORGFBYQNPTJA-HXCADUBKSA-N	InChI=1S/C30H30F3N3O5/c31-30(32,33)19-6-8-20(9-7-19)35-29(39)36-21-10-11-25-23(14-21)24-15-22(40-26(17-37)28(24)41-25)16-27(38)34-13-12-18-4-2-1-3-5-18/h1-11,14,22,24,26,28,37H,12-13,15-17H2,(H,34,38)(H2,35,36,39)/t22-,24-,26-,28+/m1/s1	569.573	C30H30F3N3O5				lincs	LSM-34403;	;formula	C30H30F3N3O5
chebi:943		chebi:73174		2,6-dichlorobenzonitrile		2,6-DBN	dichlobenil	DBN	YOYAIZYFCNQIRF-UHFFFAOYSA-N	2,6-dichlorobenzonitrile	Clc1cccc(Cl)c1C#N	InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H	DCB	2,6-Dichlorophenyl cyanide	2,6-Dichlorobenzoic acid nitrile	C7H3Cl2N	2,6-Dichlorobenzonitrile	Dichlobanil	172.01086		chebi:18379	chebi:23697		wikipedia	2\,6-Dichlorobenzonitrile;	;beilstein	1909167;	;lincs	LSM-19017;	;kegg	C11040;	;formula	C7H3Cl2N;	;pesticides	dichlobenil;	;cas	1194-65-6;	;pmid	16665454	21703663	20534772	17225099;	;reaxys	1909167
chebi:107444				1-(1-piperidinyl)-3-[4-[[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]phenoxy]-2-propanol		C1CCN(CC1)CC(COC2=CC=C(C=C2)CNCCC3=CC=C(C=C3)C(F)(F)F)O	436.511	C24H31F3N2O2	RHHUEMKHXMZVIG-UHFFFAOYSA-N	InChI=1S/C24H31F3N2O2/c25-24(26,27)21-8-4-19(5-9-21)12-13-28-16-20-6-10-23(11-7-20)31-18-22(30)17-29-14-2-1-3-15-29/h4-11,22,28,30H,1-3,12-18H2				lincs	LSM-18799;	;formula	C24H31F3N2O2
chebi:68729				19-O-acetylchaetoglobosin A		(1E,4S,5E,7R,9E,11aR,14S,14aR,15S,15aR,16bR)-14-(1H-indol-3-ylmethyl)-4,6,15,15a-tetramethyl-8,11,12-trioxo-4,7,8,11,12,13,14,14a,15,15a,16a,16b-dodecahydro-3H-cyclotrideca[d]oxireno[f]isoindol-7-yl acetate	C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\\C=C\\C[C@H](C)\\C=C(C)\\[C@@H](OC(C)=O)C(=O)\\C=C\\C2=O)C2O[C@]12C	AZLAYOMQTNEYFJ-JUDRFADKSA-N	InChI=1S/C34H38N2O6/c1-18-9-8-11-24-31-33(5,42-31)20(3)29-26(16-22-17-35-25-12-7-6-10-23(22)25)36-32(40)34(24,29)28(39)14-13-27(38)30(19(2)15-18)41-21(4)37/h6-8,10-15,17-18,20,24,26,29-31,35H,9,16H2,1-5H3,(H,36,40)/b11-8+,14-13+,19-15+/t18-,20-,24-,26-,29-,30+,31?,33+,34+/m0/s1	570.67530	C34H38N2O6		chebi:32955		chemspider	10235106;	;pmid	12483566;	;formula	C34H38N2O6
chebi:59604				ammonium hexachloroplatinate		443.87900	Diammonium hexachloroplatinate(2-)	Cl6H8N2Pt	Diammonium platinum hexachloride	ammonium hexachloridoplatinate(2-)	Ammonium platinum chloride	[NH4+].[NH4+].Cl[Pt--](Cl)(Cl)(Cl)(Cl)Cl	InChI=1S/6ClH.2H3N.Pt/h6*1H;2*1H3;/q;;;;;;;;+4/p-4	Ammonium chloroplatinate	ammonium hexachloridoplatinate(IV)	Platinum ammonium chloride	PCCGQTHFYHJATL-UHFFFAOYSA-J	Ammonium platinic chloride				cas	16919-58-7;	;pmid	2936374;	;formula	Cl6H8N2Pt
chebi:35691				cyclobutane-1,1-dicarboxylic acid		C6H8O4	1,1-cyclobutanedicarboxylic acid	InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)	cyclobutane-1,1-dicarboxylic acid	OC(=O)C1(CCC1)C(O)=O	CCQPAEQGAVNNIA-UHFFFAOYSA-N	H2cbdca	144.12532		chebi:36186		cas	5445-51-2;	;beilstein	2046031;	;gmelin	82590;	;formula	C6H8O4
chebi:81082				Kanokoside B		InChI=1S/C21H34O12/c1-9(2)3-14(25)33-19-15-11(4-13(24)21(15,29)8-23)10(6-30-19)7-31-20-18(28)17(27)16(26)12(5-22)32-20/h6,9,11-13,15-20,22-24,26-29H,3-5,7-8H2,1-2H3/t11-,12-,13+,15-,16-,17+,18-,19+,20-,21-/m1/s1	C21H34O12	HOCKGUMMVOPFFC-RHMPUOGUSA-N	Suspensolide F	CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@](O)(CO)[C@@H]12	478.48750				kegg	C17429;	;formula	C21H34O12
chebi:107304				4-(4-methyl-1-oxido-2-triazol-1-iumyl)benzoic acid		219.197	UHIPOIZUICTQEI-UHFFFAOYSA-N	C10H9N3O3	CC1=NN([N+](=C1)[O-])C2=CC=C(C=C2)C(=O)O	InChI=1S/C10H9N3O3/c1-7-6-12(16)13(11-7)9-4-2-8(3-5-9)10(14)15/h2-6H,1H3,(H,14,15)				lincs	LSM-18658;	;formula	C10H9N3O3
chebi:118256				2-[(2S,3R,6R)-3-[[(3-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide		LEYGMNHWBOVNLD-RRFJBIMHSA-N	CN(C)C(=O)C[C@@H]1C=C[C@H]([C@H](O1)CO)NC(=O)NC2=CC(=CC=C2)F	InChI=1S/C17H22FN3O4/c1-21(2)16(23)9-13-6-7-14(15(10-22)25-13)20-17(24)19-12-5-3-4-11(18)8-12/h3-8,13-15,22H,9-10H2,1-2H3,(H2,19,20,24)/t13-,14+,15+/m0/s1	C17H22FN3O4	351.373				lincs	LSM-29705;	;formula	C17H22FN3O4
chebi:92109				4-(1-oxoeicosa-5,8,11,14-tetraenylamino)butanoic acid		JKUDIEXTAYKJNX-UHFFFAOYSA-N	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCCC(=O)O	C24H39NO3	InChI=1S/C24H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)25-22-19-21-24(27)28/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-22H2,1H3,(H,25,26)(H,27,28)	389.572				lincs	LSM-2110;	;formula	C24H39NO3
chebi:59442				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-alpha-D-GlcNAc		C26H45NO19	OXNGKCPRVRBHPO-RNZSTKBHSA-N	InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)44-20-10(5-29)42-23(39)11(27-8(3)30)21(20)45-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23-,24-,25-,26-/m0/s1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-glucopyranose	alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-glucopyranose	675.63080		chebi:59440		beilstein	5232608;	;formula	C26H45NO19
chebi:46311				8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide		GRQLDCHTDNYVQI-UHFFFAOYSA-N	InChI=1S/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)	NC(=N)c1ccc2cccc(Nc3ncccn3)c2c1	8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide	C15H13N5	263.29742	8-(PYRIMIDIN-2-YLAMINO)NAPHTHALENE-2-CARBOXIMIDAMIDE				drugbank	DB04059;	;pdbechem	UI2;	;formula	C15H13N5
chebi:108412				6-tert-butyl-N-(2-pyridinylmethylideneamino)-2,3-dihydro-1,4-benzodioxin-3-carboxamide		C19H21N3O3	InChI=1S/C19H21N3O3/c1-19(2,3)13-7-8-15-16(10-13)25-17(12-24-15)18(23)22-21-11-14-6-4-5-9-20-14/h4-11,17H,12H2,1-3H3,(H,22,23)	CC(C)(C)C1=CC2=C(C=C1)OCC(O2)C(=O)NN=CC3=CC=CC=N3	JDJGSIZJBSTISP-UHFFFAOYSA-N	339.389				lincs	LSM-19788;	;formula	C19H21N3O3
chebi:79987				Favan-3-ol		InChI=1S/C15H14O2/c16-13-10-12-8-4-5-9-14(12)17-15(13)11-6-2-1-3-7-11/h1-9,13,15-16H,10H2	OEIJRRGCTVHYTH-UHFFFAOYSA-N	226.27050	OC1Cc2ccccc2OC1c1ccccc1	C15H14O2				kegg	C15598;	;formula	C15H14O2
chebi:66040				5-hydroxy-7,2',4',5'-tetramethoxyflavone		JZIWGWPCBNNLJD-UHFFFAOYSA-N	COc1cc(O)c2c(c1)oc(cc2=O)-c1cc(OC)c(OC)cc1OC	5-hydroxy-7-methoxy-2-(2,4,5-trimethoxyphenyl)-4H-chromen-4-one	InChI=1S/C19H18O7/c1-22-10-5-12(20)19-13(21)8-15(26-18(19)6-10)11-7-16(24-3)17(25-4)9-14(11)23-2/h5-9,20H,1-4H3	C19H18O7	358.34200	5-hydroxy-7-methoxy-2-(2,4,5-trimethoxyphenyl)-4H-1-benzopyran-4-one		chebi:76875		reaxys	7313462;	;formula	C19H18O7;	;pmid	7798967
chebi:27986		chebi:25564	chebi:7597	chebi:44191		nitrosobenzene		C6H5NO	Nitrosobenzene	InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H	O=Nc1ccccc1	107.11004	NOB	NITROSOBENZENE	nitrosobenzene	NLRKCXQQSUWLCH-UHFFFAOYSA-N				wikipedia	Nitrosobenzene;	;um-bbd_compid	c0314;	;pdbechem	NBE;	;kegg	C06876;	;formula	C6H5NO;	;cas	586-96-9;	;pmid	15588915	11304127	10914691	10198250;	;reaxys	605688
chebi:107600				3-(4-methylphenyl)-5-oxo-8-thiazolo[2,3-b]quinazolinecarboxamide		CC1=CC=C(C=C1)C2=CSC3=NC4=C(C=CC(=C4)C(=O)N)C(=O)N23	C18H13N3O2S	InChI=1S/C18H13N3O2S/c1-10-2-4-11(5-3-10)15-9-24-18-20-14-8-12(16(19)22)6-7-13(14)17(23)21(15)18/h2-9H,1H3,(H2,19,22)	335.381	BQHMKUHKKQPGKA-UHFFFAOYSA-N				lincs	LSM-18956;	;formula	C18H13N3O2S
chebi:130127				4-[[[(2S,3R)-8-[[cyclopropyl(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C28H35N3O6	KUULAZFVSMPUFO-FUMQJTLXSA-N	InChI=1S/C28H35N3O6/c1-17-13-31(18(2)16-32)27(34)23-12-22(29-26(33)20-8-9-20)10-11-24(23)37-25(17)15-30(3)14-19-4-6-21(7-5-19)28(35)36/h4-7,10-12,17-18,20,25,32H,8-9,13-16H2,1-3H3,(H,29,33)(H,35,36)/t17-,18+,25-/m1/s1	509.595	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO		chebi:22723		lincs	LSM-41677;	;formula	C28H35N3O6
chebi:115370				N-[(4R,7R,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C24H35N3O5	445.553	InChI=1S/C24H35N3O5/c1-15-12-27(23(29)10-18-6-7-18)16(2)14-32-21-9-8-19(25-17(3)28)11-20(21)24(30)26(4)13-22(15)31-5/h8-9,11,15-16,18,22H,6-7,10,12-14H2,1-5H3,(H,25,28)/t15-,16-,22+/m1/s1	OTCOGNWSMBTRMR-MCFFVMPBSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3		chebi:24995		lincs	LSM-26827;	;formula	C24H35N3O5
chebi:124749				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		C30H37N5O6	JBQLQJBKRILBSN-CPLYKCMESA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	563.646	InChI=1S/C30H37N5O6/c1-18-13-35(20(3)16-36)30(38)22-7-6-8-23(31-29(37)24-11-19(2)32-34(24)5)28(22)41-27(18)15-33(4)14-21-9-10-25-26(12-21)40-17-39-25/h6-12,18,20,27,36H,13-17H2,1-5H3,(H,31,37)/t18-,20+,27+/m0/s1				lincs	LSM-36191;	;formula	C30H37N5O6
chebi:126034				LSM-37601		415.484	OISGRMDYSXSLAB-HIBPSGHXSA-N	C[C@@H]1C(=O)N(C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-20-19(28-4)8-6-16(30-20)9-10-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16+,19-,20-/m1/s1	C22H29N3O5		chebi:24995		lincs	LSM-37601;	;formula	C22H29N3O5
chebi:113739				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-(2-thiazolyl)benzamide		590.778	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@H]1CN(C)CC5CCCCC5)[C@@H](C)CO	InChI=1S/C33H42N4O4S/c1-22-18-37(23(2)21-38)33(40)27-10-7-11-28(30(27)41-29(22)20-36(3)19-24-8-5-4-6-9-24)35-31(39)25-12-14-26(15-13-25)32-34-16-17-42-32/h7,10-17,22-24,29,38H,4-6,8-9,18-21H2,1-3H3,(H,35,39)/t22-,23+,29+/m1/s1	ZVHZCYJHGRNXGN-AFKLWXAFSA-N	C33H42N4O4S		chebi:22702		lincs	LSM-25171;	;formula	C33H42N4O4S
chebi:125350				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		InChI=1S/C28H33F3N2O4/c29-28(30,31)22-7-5-19(6-8-22)14-33-16-23(34)17-36-18-26-25(33)10-9-24(37-26)13-27(35)32-12-11-20-3-1-2-4-21(20)15-32/h1-8,23-26,34H,9-18H2/t23-,24+,25-,26+/m1/s1	C28H33F3N2O4	518.569	GGMMDGYUEUFUDI-ZJSPYRCASA-N	C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC=C(C=C3)C(F)(F)F)O)O[C@@H]1CC(=O)N4CCC5=CC=CC=C5C4				lincs	LSM-36822;	;formula	C28H33F3N2O4
chebi:67953				3beta-hydroxyurs-20-en-28-oic acid		InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h10,19-24,31H,8-9,11-17H2,1-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1	456.70030	3beta-hydroxyurs-20-en-28-oic acid	C30H48O3	C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC=C1C)C(O)=O	HNJKFVJZKCXLRL-XNWPAUOFSA-N		chebi:35868		pmid	21309591;	;formula	C30H48O3
chebi:109828				4-[5-(2-methyl-3-phenylprop-2-enylidene)-2,4-dioxo-3-thiazolidinyl]butanoic acid		C17H17NO4S	CC(=CC1=CC=CC=C1)C=C2C(=O)N(C(=O)S2)CCCC(=O)O	331.388	GYNBIQYSIWHSCB-UHFFFAOYSA-N	InChI=1S/C17H17NO4S/c1-12(10-13-6-3-2-4-7-13)11-14-16(21)18(17(22)23-14)9-5-8-15(19)20/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,19,20)				lincs	LSM-21256;	;formula	C17H17NO4S
chebi:59435				L-lactyl-2-diphospho-5'-guanosine(3-)		JAIRGSHHKMPRGE-LJRSMJOYSA-K	InChI=1S/C13H19N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3-5,7-8,11,19-20H,2H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H3,14,16,17,21)/p-3/t4-,5+,7+,8+,11+/m0/s1	5'-O-[({[(1S)-1-carboxylatoethoxy]phosphinato}oxy)phosphinato]guanosine	L-lactyl-2-diphospho-5'-guanosine trianion	512.23940	(2S)-lactyl-2-diphospho-5'-guanosine trianion	L-lactyl-2-diphospho-5'-guanosine	(S)-lactyl-2-diphospho-5'-guanosine trianion	(2S)-lactyl-2-diphospho-5'-guanosine(3-)	(S)-lactyl-2-diphospho-5'-guanosine(3-)	C[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O)C([O-])=O	C13H16N5O13P2		chebi:38717		pmid	18260642;	;formula	C13H16N5O13P2
chebi:111109				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		576.750	InChI=1S/C29H44N4O6S/c1-21-17-33(22(2)20-34)29(35)26-16-25(31-40(5,36)37)9-10-27(26)39-23(3)8-6-7-15-38-28(21)19-32(4)18-24-11-13-30-14-12-24/h9-14,16,21-23,28,31,34H,6-8,15,17-20H2,1-5H3/t21-,22+,23+,28-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	GAZXHMFIMHCKKU-FPZRTEDSSA-N	C29H44N4O6S		chebi:24995		lincs	LSM-22552;	;formula	C29H44N4O6S
chebi:76455				(3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,11Z,14Z,17Z)-3-hydroxyicosa-11,14,17-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	C41H64N7O18P3S	CC\\C=C/C\\C=C/C\\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(R)-3-OH-C20:3(omega-3)-CoA(4-)	(R)-3-hydroxy-(11Z,14Z,17Z)-eicosatrienoyl-CoA(4-)	(3R,11Z,14Z,17Z)-3-hydroxyeicosatrienoyl-CoA(4-)	AUKMTTJFPKEFDQ-IVICTRQZSA-J	InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-30,34-36,40,49,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b6-5-,9-8-,12-11-/t29-,30-,34-,35-,36+,40-/m1/s1	(3R,11Z,14Z,17Z)-3-hydroxyeicosatrienoyl-coenzyme A(4-)	D-3-hydroxy-(11Z,14Z,17Z)-icosatrienoyl-CoA(4-)	1067.96900	(3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-coenzyme A(4-)	(R)-3-hydroxy-(11Z,14Z,17Z)-icosatrienoyl-CoA(4-)	(3R)-hydroxy-(11Z,14Z,17Z)-eicosatrienoyl-CoA		chebi:57319	chebi:65102		formula	C41H64N7O18P3S
chebi:65383				alisiaquinone B		(3aS,5aR,12bS,12cS)-5a-hydroxy-9-methoxy-3a,12b-dimethyl-2,3,3a,4,12b,12c-hexahydro-1H-tetrapheno[5,4-bc]furan-6,8,11(5aH)-trione	C22H22O6	InChI=1S/C22H22O6/c1-20-5-4-6-21(2)14-8-11-12(17(24)16(27-3)9-15(11)23)7-13(14)18(25)22(26,19(20)21)28-10-20/h7-9,19,26H,4-6,10H2,1-3H3/t19-,20-,21-,22+/m1/s1	[H][C@@]12[C@]3(C)CCC[C@]1(C)c1cc4C(=O)C=C(OC)C(=O)c4cc1C(=O)[C@]2(O)OC3	382.40650	FYMHBDYBAOKOHD-YSFYHYPLSA-N		chebi:59780	chebi:25830		pmid	18512987;	;formula	C22H22O6
chebi:16954		chebi:10012	chebi:15315	chebi:27308		vitexin		C21H20O10	Vitexin	Apigenin 8-C-glucoside	SGEWCQFRYRRZDC-VPRICQMDSA-N	(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1	432.37750	InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1	apigenin 8-C-glucoside				wikipedia	Vitexin;	;cas	3681-93-4;	;kegg	C01460;	;formula	C21H20O10;	;lipid_maps_instance	LMPK12110194;	;metacyc	VITEXIN;	;pmid	22683902	22941432	21809948	23099258	22408451;	;knapsack	C00001110;	;reaxys	67796
chebi:126223				LSM-37790		C25H30N4O2	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)CC4CC4)CC5=CN=CN=C5)CO	418.532	CEWJYQYGXCECNS-LADGPHEKSA-N	InChI=1S/C25H30N4O2/c1-2-3-18-6-8-21(9-7-18)24-22(14-30)29(13-20-11-26-17-27-12-20)25(24)15-28(16-25)23(31)10-19-4-5-19/h2-3,6-9,11-12,17,19,22,24,30H,4-5,10,13-16H2,1H3/t22-,24+/m0/s1				lincs	LSM-37790;	;formula	C25H30N4O2
chebi:58251				N,N-dimethylglycine zwitterion		C4H9NO2	C[NH+](C)CC([O-])=O	N,N-dimethylglycine	(dimethylazaniumyl)acetate	InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)	103.11980	(dimethylammonio)acetate	FFDGPVCHZBVARC-UHFFFAOYSA-N				metacyc	DIMETHYL-GLYCINE;	;formula	C4H9NO2
chebi:106457				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=C4	FNWJNXZWDLFJNZ-UNVFRBQDSA-N	InChI=1S/C28H37N3O4/c1-19-15-31(16-21-8-6-5-7-9-21)20(2)18-35-25-13-12-23(29-27(32)22-10-11-22)14-24(25)28(33)30(3)17-26(19)34-4/h5-9,12-14,19-20,22,26H,10-11,15-18H2,1-4H3,(H,29,32)/t19-,20+,26-/m0/s1	479.612	C28H37N3O4		chebi:24995		lincs	LSM-17816;	;formula	C28H37N3O4
chebi:78853				(2E,9R)-9-hydroxydec-2-enoic acid		DZBLNYYGAKHAOJ-BNICOGTQSA-N	(9R,2E)-(-)-9-hydroxy-2-decenoic acid	C[C@@H](O)CCCCC\\C=C\\C(O)=O	InChI=1S/C10H18O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h6,8-9,11H,2-5,7H2,1H3,(H,12,13)/b8-6+/t9-/m1/s1	186.24810	C10H18O3		chebi:79020	chebi:78954	chebi:59554	chebi:131869		cas	83944-97-2;	;reaxys	4350129;	;formula	C10H18O3
chebi:113798				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		592.729	C36H40N4O4	InChI=1S/C36H40N4O4/c1-25-21-40(26(2)24-41)35(42)20-31-19-32(38-36(43)30-15-17-37-18-16-30)13-14-33(31)44-34(25)23-39(3)22-27-9-11-29(12-10-27)28-7-5-4-6-8-28/h4-19,25-26,34,41H,20-24H2,1-3H3,(H,38,43)/t25-,26-,34-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO	IQSVNIDGIMJPQN-KTYLLXISSA-N				lincs	LSM-25230;	;formula	C36H40N4O4
chebi:119095				N-[(2S,3S,6S)-6-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-1,3-benzodioxole-5-carboxamide		C25H28N2O6	InChI=1S/C25H28N2O6/c28-13-23-20(27-25(30)17-5-8-21-22(11-17)32-14-31-21)7-6-19(33-23)12-24(29)26-18-9-15-3-1-2-4-16(15)10-18/h1-5,8,11,18-20,23,28H,6-7,9-10,12-14H2,(H,26,29)(H,27,30)/t19-,20-,23+/m0/s1	KTXYXNLRJUMWJA-SXWKCWPCSA-N	C1C[C@@H]([C@H](O[C@@H]1CC(=O)NC2CC3=CC=CC=C3C2)CO)NC(=O)C4=CC5=C(C=C4)OCO5	452.501				lincs	LSM-30544;	;formula	C25H28N2O6
chebi:47571				N-acetyl-alpha-muramic acid		C11H19NO8	C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O	MNLRQHMNZILYPY-MDMHTWEWSA-N	N-ACETYLMURAMIC ACID	InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11+/m1/s1	2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose	293.27050		chebi:21615		beilstein	6068658;	;pdbechem	MUB;	;formula	C11H19NO8
chebi:52885				Po-Pro-1(2+)		InChI=1S/C20H27N3O/c1-21-18-8-5-6-9-19(18)24-20(21)16-17-10-13-22(14-11-17)12-7-15-23(2,3)4/h5-6,8-11,13-14,16H,7,12,15H2,1-4H3/q+2	C20H27N3O	325.44790	[H]C(=C1C=CN(CCC[N+](C)(C)C)C=C1)c1oc2ccccc2[n+]1C	3-methyl-2-({1-[3-(trimethylammonio)propyl]pyridin-4(1H)-ylidene}methyl)-1,3-benzoxazol-3-ium	Po-Pro-1 cation	VXLBFMWXLNAYSZ-UHFFFAOYSA-N	4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]pyridinium		chebi:35267		formula	C20H27N3O
chebi:68854				all-cis-polyprenol diphosphate(2-)		all-cis-polyprenyl diphosphate	polyprenol diphosphate(2-)	(cis-polyprenyl)n diphosphate	polyprenyl diphosphate(2-)	HO4P(C6H8)n				formula	HO4P(C6H8)n
chebi:74390				Ala-Thr zwitterion		L-alanyl-L-threonine zwitterion	190.19710	(2S,3S)-2-{[(2S)-2-azaniumylpropanoyl]amino}-3-hydroxybutanoate	C7H14N2O4	L-Ala-L-Thr zwitterion	C[C@@H](O)[C@H](NC(=O)[C@H](C)[NH3+])C([O-])=O	BUQICHWNXBIBOG-LMVFSUKVSA-N	L-alanyl-L-threonine	AT zwitterion	alanylthreonine zwitterion	InChI=1S/C7H14N2O4/c1-3(8)6(11)9-5(4(2)10)7(12)13/h3-5,10H,8H2,1-2H3,(H,9,11)(H,12,13)/t3-,4+,5-/m0/s1		chebi:60466		metacyc	CPD-13397;	;formula	C7H14N2O4
chebi:102963				(4R,7S,8S)-N-(3,5-dimethyl-4-isoxazolyl)-14-[[(3-fluoroanilino)-oxomethyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		596.651	InChI=1S/C30H37FN6O6/c1-17-14-37(30(40)34-27-19(3)35-43-20(27)4)18(2)16-42-25-11-10-23(13-24(25)28(38)36(5)15-26(17)41-6)33-29(39)32-22-9-7-8-21(31)12-22/h7-13,17-18,26H,14-16H2,1-6H3,(H,34,40)(H2,32,33,39)/t17-,18+,26+/m0/s1	DJGRJRLVSKCCNZ-CUAXAMRHSA-N	C30H37FN6O6	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C		chebi:24995		lincs	LSM-14309;	;formula	C30H37FN6O6
chebi:66199				(+)-tephrorin A		COc1ccc2C(=O)C[C@H](Oc2c1[C@H]1[C@@H](O)OC(C)(C)[C@H]1OC(C)=O)c1ccccc1	426.45900	C24H26O7	GSLOHPSPTJDYHS-NKRSRWBGSA-N	InChI=1S/C24H26O7/c1-13(25)29-22-20(23(27)31-24(22,2)3)19-17(28-4)11-10-15-16(26)12-18(30-21(15)19)14-8-6-5-7-9-14/h5-11,18,20,22-23,27H,12H2,1-4H3/t18-,20+,22-,23-/m0/s1	(2S)-8-[(2S,3R,4S)-4-(acetyloxy)tetrahydro-2-hydroxy-5,5-dimethyl-3-furanyl]-2,3-dihydro-7-methoxy-2-phenyl-4H-1-benzopyran-4-one		chebi:47622	chebi:38738	chebi:35681		pmid	10814365;	;reaxys	8650234;	;formula	C24H26O7;	;lipid_maps_instance	LMPK12140008
chebi:97097				N-[(2S,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		536.620	XUZKWORPTAYLRR-FBILRYNDSA-N	C29H36N4O6	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NCCC5=CC=NC=C5	InChI=1S/C29H36N4O6/c1-33-24-4-3-22(17-27(34)31-13-8-19-6-11-30-12-7-19)39-26(24)18-38-25-5-2-21(16-23(25)29(33)36)32-28(35)20-9-14-37-15-10-20/h2,5-7,11-12,16,20,22,24,26H,3-4,8-10,13-15,17-18H2,1H3,(H,31,34)(H,32,35)/t22-,24+,26-/m0/s1				lincs	LSM-8476;	;formula	C29H36N4O6
chebi:16650		chebi:9820	chebi:13470	chebi:22112	chebi:13455		UDP-N-acetyl-D-galactosamine		Uridine diphosphate N-acetylgalactosamine	C17H27N3O17P2	Uridine 5'-(trihydrogen diphosphate), P'-(2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl) ester	uridine 5'-[3-(2-acetamido-2-deoxy-D-galactopyranosyl) dihydrogen diphosphate]	607.35382	UDP-N-acetyl-D-galactosamine	LFTYTUAZOPRMMI-LDDHHVEYSA-N	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16?/m1/s1		chebi:35262		pdbechem	UD2;	;kegg	G10611;	;formula	C17H27N3O17P2
chebi:38109				(R)-azetidine-2-carboxylic acid		IADUEWIQBXOCDZ-GSVOUGTGSA-N	InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m1/s1	(2R)-azetidine-2-carboxylic acid	[H][C@@]1(CCN1)C(O)=O	101.10392	C4H7NO2		chebi:38108		beilstein	80679;	;formula	C4H7NO2
chebi:105338				2,4-dibromo-6-[[(2,6-dimethyl-1-piperidinyl)amino]methylidene]-1-cyclohexa-2,4-dienone		InChI=1S/C14H18Br2N2O/c1-9-4-3-5-10(2)18(9)17-8-11-6-12(15)7-13(16)14(11)19/h6-10,17H,3-5H2,1-2H3	CLEZRKNVSGHISS-UHFFFAOYSA-N	CC1CCCC(N1NC=C2C=C(C=C(C2=O)Br)Br)C	390.113	C14H18Br2N2O				lincs	LSM-16701;	;formula	C14H18Br2N2O
chebi:17015		chebi:529204	chebi:8843	chebi:15044	chebi:27299	chebi:45214		riboflavin		riboflavin	7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione	vitamin B2	6,7-dimethyl-9-D-ribitylisoalloxazine	RIBOFLAVINE	Lactoflavin	Vitamin B2	riboflavina	AUNGANRZJHBGPY-SCRDCRAPSA-N	InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1	7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)isoalloxazine	C17H20N4O6	5-deoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol	Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol	376.36390	riboflavine	riboflavinum	Riboflavin	E101	7,8-Dimethyl-10-ribitylisoalloxazine	vitamin G		chebi:30527		wikipedia	Riboflavin;	;lincs	LSM-4084;	;kegg	D00050	C00255;	;formula	C17H20N4O6;	;beilstein	97831;	;patent	US2876169	US2807611;	;metacyc	RIBOFLAVIN;	;knapsack	C00001552;	;pmid	22770225	16658098;	;cas	83-88-5;	;pdbechem	RBF;	;hmdb	HMDB00244;	;drugbank	DB00140;	;reaxys	97831
chebi:69425				cordysinin A		C11H18N2O3	InChI=1S/C11H18N2O3/c1-6(2)5-7-11(16)13-8(10(15)12-7)3-4-9(13)14/h6-9,14H,3-5H2,1-2H3,(H,12,15)/t7-,8-,9+/m0/s1	HPHCHBVVCGFPNC-XHNCKOQMSA-N	cyclo(L-leucine-L-hydroxyproline)	226.27220	(3S,6R,8aS)-6-hydroxy-3-(2-methylpropyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione	CC(C)C[C@@H]1NC(=O)[C@@H]2CC[C@@H](O)N2C1=O		chebi:46761		pmid	21848266;	;formula	C11H18N2O3;	;reaxys	21902661
chebi:4443				Desacetyleupaserrin		WQBVXCQSQYBGGT-OPDDCXCPSA-N	Desacetyleupaserrin	362.418	C\\C=C(\\CO)C(=O)O[C@@H]1C\\C(C)=C\\C[C@@H](O)\\C(C)=C\\[C@H]2OC(=O)C(=C)[C@H]12	C20H26O6	InChI=1S/C20H26O6/c1-5-14(10-21)20(24)26-16-8-11(2)6-7-15(22)12(3)9-17-18(16)13(4)19(23)25-17/h5-6,9,15-18,21-22H,4,7-8,10H2,1-3H3/b11-6+,12-9+,14-5-/t15-,16-,17-,18-/m1/s1		chebi:73011		cas	38456-39-2;	;kegg	C09395;	;knapsack	C00003249;	;formula	C20H26O6
chebi:61770				beta-(1->6)-galactobiose		C12H22O11	DLRVVLDZNNYCBX-WSWWMNSNSA-N	Galbeta1-6Galbeta	beta-D-Galp-(1->6)-beta-D-Galp	6-O-beta-D-galactopyranosyl-beta-D-galactopyranose	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	Galb1-6Galb	beta-D-Gal-(1->6)-beta-D-Gal	beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranose	beta-D-galactosyl-(1->6)-beta-D-galactose	342.29650	InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12-/m1/s1		chebi:62103		reaxys	90859;	;formula	C12H22O11;	;pmid	7763824	25568069
chebi:81782				tetraconazole		rac-tetraconazole	(+-)-tetraconazole	(RS)-tetraconazole	C13H11Cl2F4N3O	372.14600	racemic tetraconazole	(RS)-2-(2,4-dichlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propyl 1,1,2,2-tetrafluoroethyl ether	rac-1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1H-1,2,4-triazole				pesticides	tetraconazole;	;kegg	C18490;	;formula	C13H11Cl2F4N3O;	;cas	112281-77-3;	;patent	WO2012020772;	;pmid	21792537	24861743	23813125	24054232	22278951	24705896;	;reaxys	6638561
chebi:107092				2-[2-(dimethylamino)ethenyl]-3-nitro-1-phenyl-6-indolol		C18H17N3O3	323.347	InChI=1S/C18H17N3O3/c1-19(2)11-10-16-18(21(23)24)15-9-8-14(22)12-17(15)20(16)13-6-4-3-5-7-13/h3-12,22H,1-2H3	FHSALPVEMLZVON-UHFFFAOYSA-N	CN(C)C=CC1=C(C2=C(N1C3=CC=CC=C3)C=C(C=C2)O)[N+](=O)[O-]				lincs	LSM-18446;	;formula	C18H17N3O3
chebi:32588				potassium chloride		Kaon-Cl 10	KCl	74.55100	[Cl-].[K+]	WCUXLLCKKVVCTQ-UHFFFAOYSA-M	Kaliumchlorid	ClK	InChI=1S/ClH.K/h1H;/q;+1/p-1	potassium chloride	Klor-con	Monopotassium chloride	[KCl]	Klotrix	sylvite	muriate of potash				wikipedia	Potassium_Chloride;	;kegg	D02060;	;formula	ClK;	;cas	7447-40-7;	;drugbank	DB00761;	;molbase	881;	;metacyc	KCL;	;reaxys	3534978
chebi:91726				2-[[9H-fluoren-9-ylmethoxy(oxo)methyl]amino]-4-methylpentanoic acid		InChI=1S/C21H23NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)	CBPJQFCAFFNICX-UHFFFAOYSA-N	C21H23NO4	353.412	CC(C)CC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13				lincs	LSM-1586;	;formula	C21H23NO4
chebi:27468		chebi:20510	chebi:1998		5,6-dihydrothymine		5-methyldihydropyrimidine-2,4(1H,3H)-dione	NBAKTGXDIBVZOO-UHFFFAOYSA-N	5,6-Dihydrothymine	InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)	5-Methyl-5,6-dihydrouracil	Dihydrothymine	C5H8N2O2	128.12930	5,6-dihydrothymine	5,6-Dihydro-5-methyluracil	CC1CNC(=O)NC1=O				cas	696-04-8;	;kegg	C00906;	;reaxys	81983;	;formula	C5H8N2O2;	;pmid	20509700	2669952	12798197
chebi:107736		chebi:6898		metoclopramide		metoclopramida	Reliveran	C14H22ClN3O2	4-amino-5-chloro-N-(2-(diethylamino)ethyl)-o-anisamide	2-methoxy-4-amino-5-chloro-N,N-(dimethylaminoethyl)benzamide	Elieten	CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC	4-amino-5-chloro-N-(2-(diethylamino)ethyl)-2-methoxybenzamide	TTWJBBZEZQICBI-UHFFFAOYSA-N	metoclopramidum	metoclopramide	InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)	299.79600	4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide	2-methoxy-5-chloroprocainamide	4-amino-5-chloro-2-methoxy-N-(beta-diethylaminoethyl)benzamide		chebi:22702		wikipedia	Metoclopramide;	;lincs	LSM-3689;	;kegg	D00726	C07868;	;hmdb	HMDB15363;	;formula	C14H22ClN3O2;	;drugbank	DB01233;	;cas	364-62-5;	;patent	BE620543	US3177252;	;reaxys	1884366
chebi:73932				GDP-beta-L-colitose(2-)		C16H23N5O14P2	GRUFZTGABLSDFG-CQDAXFISSA-L	571.32640	GDP-beta-L-colitose	C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)C[C@@H]1O	InChI=1S/C16H25N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H,27,28)(H,29,30)(H3,17,19,20,26)/p-2/t5-,6-,7-,8+,10+,11+,14+,15+/m0/s1	guanosine 5'-[3-(3,6-dideoxy-beta-L-xylo-hexopyranosyl) diphosphate]				metacyc	CPD-9391;	;formula	C16H23N5O14P2;	;pmid	15610039
chebi:27814		chebi:19140	chebi:742		12-dehydro-leukotriene B4		12-Keto-leukotriene B4	(5S,6Z,8E,10E,14Z)-5-hydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid	SJVWVCVZWMJXOK-NOJHDUNKSA-N	5S-hydroxy-12-keto-6Z,8E,10E,14Z-eicosatetraenoic acid	12-Oxoleukotriene B4	12-Keto-LTB4	334.44980	InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1	12-Oxo-ltb4	(5S,6Z,8E,10E,14Z)-5-hydroxy-12-oxoeicosa-6,8,10,14-tetraenoic acid	5(S)-hydroxy-12-oxo-6(Z),8(E),10(E),14(Z)-eicosatetraenoic acid	C20H30O4	CCCCC\\C=C/CC(=O)\\C=C\\C=C\\C=C/[C@@H](O)CCCC(O)=O	5-Hydroxy-12-oxo-delta5,8,11,14-eicosapolyenoic acid	12-oxo-LTB4		chebi:26208	chebi:15904	chebi:24654	chebi:59644		kegg	C05949;	;formula	C20H30O4;	;lipid_maps_instance	LMFA03020024;	;cas	136696-10-1;	;pmid	8394361	8632343;	;reaxys	7253020
chebi:130123				[(8R,9S,10R)-6-(2-fluorophenyl)sulfonyl-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C28H31FN2O3S	494.623	InChI=1S/C28H31FN2O3S/c1-20-7-6-8-23(17-20)21-11-13-22(14-12-21)28-25-18-30(15-4-5-16-31(25)26(28)19-32)35(33,34)27-10-3-2-9-24(27)29/h2-3,6-14,17,25-26,28,32H,4-5,15-16,18-19H2,1H3/t25-,26-,28-/m0/s1	CC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)S(=O)(=O)C5=CC=CC=C5F	AYZWBNSPUGXEJF-NSVAZKTRSA-N				lincs	LSM-41673;	;formula	C28H31FN2O3S
chebi:125859				(6R,7S,8R)-N-(2-fluorophenyl)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		437.464	COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4F	C24H24FN3O4	InChI=1S/C24H24FN3O4/c1-32-12-4-5-16-8-10-17(11-9-16)23-20-13-27(14-22(30)28(20)21(23)15-29)24(31)26-19-7-3-2-6-18(19)25/h2-3,6-11,20-21,23,29H,12-15H2,1H3,(H,26,31)/t20-,21-,23-/m0/s1	JQIVWCFXIXDPKG-FUDKSRODSA-N				lincs	LSM-37426;	;formula	C24H24FN3O4
chebi:65920				fukanemarin B		BPQMZQHENRZFOK-GXZANXLRSA-N	3-[(3E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-3,6-dien-2-yl]-4-hydroxy-7-methoxy-2H-chromen-2-one	InChI=1S/C25H28O5/c1-15(11-20-12-16(2)14-29-20)7-6-8-17(3)18(4)23-24(26)21-10-9-19(28-5)13-22(21)30-25(23)27/h7-10,12-14,18,26H,6,11H2,1-5H3/b15-7+,17-8+	4-hydroxy-7-methoxy-3-[1,2,6-trimethyl-7-(4-methyl-2-furyl)-hepta-2(E),5(E)-dienyl]-coumarin	C25H28O5	COc1ccc2c(O)c(C(C)C(\\C)=C\\C\\C=C(/C)Cc3cc(C)co3)c(=O)oc2c1	408.48680		chebi:35618		pmid	15467238;	;formula	C25H28O5;	;reaxys	9956760
chebi:38476				carbosulfan		2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl [(dibutylamino)sulfanyl](methyl)carbamate	Dibutylaminosulfenylcarbofuran	CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12	C20H32N2O3S	380.54576	JLQUFIHWVLZVTJ-UHFFFAOYSA-N	InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3		chebi:23003		cas	55285-14-8;	;beilstein	1397995;	;kegg	C18416;	;formula	C20H32N2O3S
chebi:99519				N-[(2R,3R,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridinecarboxamide		VBSGUKREVIUPDG-SUMDDJOVSA-N	C1C[C@H]([C@@H](O[C@H]1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CO)NC(=O)C3=CC=CC=N3	453.941	InChI=1S/C20H24ClN3O5S/c21-14-4-7-16(8-5-14)30(27,28)23-12-10-15-6-9-17(19(13-25)29-15)24-20(26)18-3-1-2-11-22-18/h1-5,7-8,11,15,17,19,23,25H,6,9-10,12-13H2,(H,24,26)/t15-,17-,19+/m1/s1	C20H24ClN3O5S				lincs	LSM-10898;	;formula	C20H24ClN3O5S
chebi:29371				dioxygen(2+)		O2	dioxygen(2+)	[O2](2+)	NIWXMCONPJOXBL-UHFFFAOYSA-N	[O+]#[O+]	dioxidanebis(ylium)	O2(2+)	InChI=1S/O2/c1-2/q+2	31.99880		chebi:33263		gmelin	48980;	;formula	O2
chebi:68596				alpha-Asp-Leu		L-alpha-aspartyl-L-leucine	L-alpha-Asp-L-Leu	CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O	InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-9(15)6(11)4-8(13)14/h5-7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1	C10H18N2O5	Aspartyl-Leucine	DL	ZVDPYSVOZFINEE-BQBZGAKWSA-N	246.26030		chebi:46761		hmdb	HMDB28757;	;pmid	22770225;	;formula	C10H18N2O5;	;reaxys	1714286
chebi:126379				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C30H40Cl2N4O5	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	InChI=1S/C30H40Cl2N4O5/c1-20-16-36(21(2)19-37)30(39)24-15-23(33-29(38)8-9-35-10-12-40-13-11-35)5-7-27(24)41-28(20)18-34(3)17-22-4-6-25(31)26(32)14-22/h4-7,14-15,20-21,28,37H,8-13,16-19H2,1-3H3,(H,33,38)/t20-,21-,28-/m1/s1	MBYSPZBDJUJKKO-UMQWNRPGSA-N	607.569				lincs	LSM-37944;	;formula	C30H40Cl2N4O5
chebi:125939				(2S)-2-[(4R,5S)-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		587.731	InChI=1S/C33H37N3O5S/c1-24-20-36(25(2)23-37)42(38,39)33-14-11-28(27-15-17-34-18-16-27)19-31(33)41-32(24)22-35(3)21-26-9-12-30(13-10-26)40-29-7-5-4-6-8-29/h4-19,24-25,32,37H,20-23H2,1-3H3/t24-,25+,32-/m1/s1	C33H37N3O5S	KBDYTXJNXXZTGD-OVWOLCBMSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO		chebi:35618		lincs	LSM-37506;	;formula	C33H37N3O5S
chebi:79254				(3R,21R)-3,21-dihydroxybehenic acid		YCCJQVHLPJDRDY-NHCUHLMSSA-N	C[C@@H](O)CCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O	372.58240	(R,R)-3,21-dihydroxybehenic acid	(3R,21R)-3,21-dihydroxydocosanoic acid	InChI=1S/C22H44O4/c1-20(23)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-21(24)19-22(25)26/h20-21,23-24H,2-19H2,1H3,(H,25,26)/t20-,21-/m1/s1	(R,R)-3,21-dihydroxydocosanoic acid	C22H44O4		chebi:15904	chebi:61355	chebi:78954	chebi:35972		formula	C22H44O4
chebi:120339				2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		417.499	C22H31N3O5	NQVHKOMHSOOYQX-RNQOJCNYSA-N	InChI=1S/C22H31N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-8,16,18-20,26H,9-15H2,1H3,(H,23,27)(H,24,28)/t16-,18+,19-,20-/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3		chebi:22475		lincs	LSM-31782;	;formula	C22H31N3O5
chebi:32281				Urdamycin F		Urdamycin F	862.911	C43H58O18	C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C[C@@H](O)C1=C2C(=O)c2ccc([C@H]3C[C@@H](O[C@H]4CC[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](C)O4)[C@H](O)[C@@H](C)O3)c(O)c2C1=O	InChI=1S/C43H58O18/c1-17-23(44)8-10-31(56-17)61-43-29(47)15-41(5,53)16-42(43,54)14-25(46)34-35(43)39(51)22-7-6-21(38(50)33(22)40(34)52)27-13-28(37(49)20(4)55-27)60-30-11-9-26(18(2)57-30)59-32-12-24(45)36(48)19(3)58-32/h6-7,17-20,23-28,30-32,36-37,44-46,48-50,53-54H,8-16H2,1-5H3/t17-,18-,19+,20+,23-,24+,25+,26-,27+,28+,30-,31-,32-,36+,37+,41-,42-,43-/m0/s1	YYDWXWUQQJUOKE-WIDMLWBLSA-N		chebi:22580		cas	104562-12-1;	;kegg	C12411;	;knapsack	C00017830;	;formula	C43H58O18
chebi:60225				Ac-Asp-N(6)-(4-bromobenzoyl)-KATIGFEVQEE		Ac-Asp-N(6)-(4-bromobenzoyl)-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	1590.48100	C68H97BrN14O25	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccc(Br)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	Ac-Asp-N(6)-[(4-bromophenyl)carbonyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	InChI=1S/C68H97BrN14O25/c1-8-34(4)55(82-67(106)56(36(6)84)83-57(96)35(5)73-59(98)41(76-64(103)47(31-53(94)95)74-37(7)85)16-12-13-29-71-58(97)39-17-19-40(69)20-18-39)65(104)72-32-49(87)75-46(30-38-14-10-9-11-15-38)63(102)78-44(23-27-51(90)91)62(101)81-54(33(2)3)66(105)79-42(21-25-48(70)86)60(99)77-43(22-26-50(88)89)61(100)80-45(68(107)108)24-28-52(92)93/h9-11,14-15,17-20,33-36,41-47,54-56,84H,8,12-13,16,21-32H2,1-7H3,(H2,70,86)(H,71,97)(H,72,104)(H,73,98)(H,74,85)(H,75,87)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,96)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,107,108)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1	N-acetyl-L-alpha-aspartyl-N(6)-(4-bromobenzoyl)-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid	VZESROKDMIQNNH-NWJDGMQSSA-N		chebi:15841	chebi:46895		pmid	11509645;	;formula	C68H97BrN14O25
chebi:5964				iridodial		Iridodial	168.23284	CC1CCC(C(C)C=O)C1C=O	InChI=1S/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3	2-methyl-5-(1-methyl-2-oxoethyl)cyclopentanecarbaldehyde	HMCYXRFNNOPPPR-UHFFFAOYSA-N	C10H16O2		chebi:38124		kegg	C06069;	;formula	C10H16O2;	;lipid_maps_instance	LMPR0102070003;	;beilstein	2042496;	;reaxys	2042496;	;pmid	25578278	23202979
chebi:26186				polyprenyl phospho oligosaccharide		polyprenyl phospho oligosaccharides		chebi:26187		formula	
chebi:60733				GPL P-II		1325.74900	CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]1O)OC	C70H124N4O19	JWSVKOUGHPFWKJ-XXGDZHLUSA-N	InChI=1S/C70H124N4O19/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38-41-52(83-8)43-54(75)73-53(42-51-39-36-35-37-40-51)66(81)74-55(47(4)89-68-58(78)61(85-10)56(76)48(5)90-68)67(82)72-46(3)65(80)71-45(2)44-88-70-64(63(87-12)60(84-9)50(7)92-70)93-69-59(79)62(86-11)57(77)49(6)91-69/h35-37,39-40,45-50,52-53,55-64,68-70,76-79H,13-34,38,41-44H2,1-12H3,(H,71,80)(H,72,82)(H,73,75)(H,74,81)/t45-,46+,47+,48-,49-,50-,52?,53+,55+,56+,57-,58+,59+,60-,61+,62+,63+,64+,68+,69-,70+/m0/s1		chebi:59375		pmid	8025677;	;formula	C70H124N4O19
chebi:28540		chebi:20226	chebi:1702		5beta-cholestane-3alpha,7alpha,26-triol		Cholestane-3,7,26-triol	5beta-cholestan-3alpha,7alpha,26-triol	3alpha,7alpha,26-Trihydroxy-5beta-cholestane	C27H48O3	InChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17?,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1	5beta-Cholestane-3alpha,7alpha,26-triol	420.66822	5beta-cholestane-3alpha,7alpha,26-triol	3alpha,7alpha,26-trihydroxy-5beta-cholestane	OQIJRBFRXGIHMI-UGMUFZQESA-N	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)CO		chebi:36835		cas	15313-69-6;	;kegg	C05444;	;formula	C27H48O3;	;lipid_maps_instance	LMST04030020
chebi:80444				3,6-Nonadienal		FIDBXHOCOXRPRO-CWWKMNTPSA-N	C9H14O	InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,9H,2,5,8H2,1H3/b4-3-,7-6-	138.20690	CC\\C=C/C\\C=C/CC=O		chebi:35746		kegg	C16323;	;formula	C9H14O
chebi:128012				[(8S,9R,10R)-6-[(3-methoxyphenyl)methyl]-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		KHWAIWRVNCDSPP-OZNIXHKMSA-N	C28H33N3O2	COC1=CC=CC(=C1)CN2CCCCN3[C@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CN=CC=C5	443.582	InChI=1S/C28H33N3O2/c1-33-25-8-4-6-21(16-25)18-30-14-2-3-15-31-26(19-30)28(27(31)20-32)23-11-9-22(10-12-23)24-7-5-13-29-17-24/h4-13,16-17,26-28,32H,2-3,14-15,18-20H2,1H3/t26-,27+,28-/m1/s1				lincs	LSM-39568;	;formula	C28H33N3O2
chebi:71387				N-heptacosanoyl-15-methylhexadecasphing-4-enine		C44H87NO3	N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]heptacosanamide	CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	InChI=1S/C44H87NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-33-36-39-44(48)45-42(40-46)43(47)38-35-32-29-26-24-25-28-31-34-37-41(2)3/h35,38,41-43,46-47H,4-34,36-37,39-40H2,1-3H3,(H,45,48)/b38-35+/t42-,43+/m0/s1	678.16650	UQYWMWFYVXEXFH-VWVMSPAFSA-N		chebi:70846		formula	C44H87NO3
chebi:19591				2-hexenal		[H]C(=O)C([H])=C([H])CCC	hexylenic aldehyde	hex-2-enal	3-propyl-acrolein	leaf aldehyde	hexen-2-al	98.14300	InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3	alpha.beta-Hexylenaldehyd	C6H10O	alpha,beta-hexylenaldehyde	MBDOYVRWFFCFHM-UHFFFAOYSA-N	beta-propylacrolein	hexen-2-en-1-al	2-hexenaldehyde		chebi:24578	chebi:51688		cas	505-57-7;	;lipid_maps_instance	LMFA06000002;	;pmid	20936263	26475511	20736172;	;formula	C6H10O;	;reaxys	1740988
chebi:107417				2-[[[4-[[2-(2,4-dichlorophenoxy)-1-oxoethyl]amino]phenyl]-oxomethyl]amino]benzoic acid		InChI=1S/C22H16Cl2N2O5/c23-14-7-10-19(17(24)11-14)31-12-20(27)25-15-8-5-13(6-9-15)21(28)26-18-4-2-1-3-16(18)22(29)30/h1-11H,12H2,(H,25,27)(H,26,28)(H,29,30)	C22H16Cl2N2O5	C1=CC=C(C(=C1)C(=O)O)NC(=O)C2=CC=C(C=C2)NC(=O)COC3=C(C=C(C=C3)Cl)Cl	YPAJYCVUCIUYLQ-UHFFFAOYSA-N	459.280		chebi:22702		lincs	LSM-18771;	;formula	C22H16Cl2N2O5
chebi:65624				3beta-[(O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4,5-trimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one		InChI=1S/C61H92O27/c1-26(2)10-13-35(64)27(3)61(75)42(86-58-53(82-28(4)63)50(37(66)24-80-58)88-57-52(43(67)36(65)23-79-57)87-54(74)29-18-38(76-7)51(78-9)39(19-29)77-8)21-34-32-12-11-30-20-31(14-16-59(30,5)33(32)15-17-60(34,61)6)83-56-49(73)47(71)45(69)41(85-56)25-81-55-48(72)46(70)44(68)40(22-62)84-55/h11,18-19,26-27,31-34,36-37,40-50,52-53,55-58,62,65-73,75H,10,12-17,20-25H2,1-9H3/t27-,31-,32+,33-,34-,36+,37-,40+,41+,42-,43-,44+,45+,46-,47-,48+,49+,50-,52+,53+,55+,56+,57-,58-,59-,60-,61+/m0/s1	[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H]2OC(C)=O)[C@]1(O)[C@@H](C)C(=O)CCC(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	1257.36700	(3beta,16beta,20R)-16-({2-O-acetyl-3-O-[2-O-(3,4,5-trimethoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-en-3-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	FBMGAOIINPDSTI-CHADZKJTSA-N	C61H92O27		chebi:22798	chebi:36054	chebi:47622		pmid	12398536;	;formula	C61H92O27
chebi:80763				1,4'-Bipiperidine-1'-carboxylic acid		[1,4'-Bipiperidine]-1'-carboxylic acid	FJWVEDMJFKIJFB-UHFFFAOYSA-N	C11H20N2O2	212.28870	InChI=1S/C11H20N2O2/c14-11(15)13-8-4-10(5-9-13)12-6-2-1-3-7-12/h10H,1-9H2,(H,14,15)	OC(=O)N1CCC(CC1)N1CCCCC1		chebi:33575		cas	1026078-50-1;	;kegg	C16836;	;formula	C11H20N2O2
chebi:99811				1-(2-fluorophenyl)-3-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea		C20H27FN4O4	CN1CCN(CC1)C(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3F	InChI=1S/C20H27FN4O4/c1-24-8-10-25(11-9-24)19(27)12-14-6-7-17(18(13-26)29-14)23-20(28)22-16-5-3-2-4-15(16)21/h2-7,14,17-18,26H,8-13H2,1H3,(H2,22,23,28)/t14-,17-,18-/m0/s1	ZHYLMLAAZLDJNG-WBAXXEDZSA-N	406.452				lincs	LSM-11190;	;formula	C20H27FN4O4
chebi:97385				LSM-8764		DXVJXLONGZUJOS-HOJAQTOUSA-N	CN1CCCC(=O)N(C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C1=O)C#N)OC)C	C23H31N3O5	429.510	InChI=1S/C23H31N3O5/c1-25-12-5-8-21(27)26(2)15-20-19(29-3)10-9-17(31-20)11-13-30-22-16(14-24)6-4-7-18(22)23(25)28/h4,6-7,17,19-20H,5,8-13,15H2,1-3H3/t17-,19+,20+/m1/s1		chebi:24995		lincs	LSM-8764;	;formula	C23H31N3O5
chebi:123466				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]acetamide		InChI=1S/C21H31N3O4/c1-13(2)22-21(27)24-18-8-7-17(28-19(18)12-25)11-20(26)23-16-9-14-5-3-4-6-15(14)10-16/h3-6,13,16-19,25H,7-12H2,1-2H3,(H,23,26)(H2,22,24,27)/t17-,18-,19+/m0/s1	389.489	C21H31N3O4	VEDLKNWKQGCWOE-GBESFXJTSA-N	CC(C)NC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CC(=O)NC2CC3=CC=CC=C3C2				lincs	LSM-34908;	;formula	C21H31N3O4
chebi:116305				3-[1-(4-chlorophenyl)-5-tetrazolyl]-1-methyl-4-quinolinone		337.764	C17H12ClN5O	CN1C=C(C(=O)C2=CC=CC=C21)C3=NN=NN3C4=CC=C(C=C4)Cl	LKXFEAKPCBODPU-UHFFFAOYSA-N	InChI=1S/C17H12ClN5O/c1-22-10-14(16(24)13-4-2-3-5-15(13)22)17-19-20-21-23(17)12-8-6-11(18)7-9-12/h2-10H,1H3				lincs	LSM-27760;	;formula	C17H12ClN5O
chebi:112163				carbamothioic acid S-[2-(2-methoxyanilino)-2-oxoethyl] ester		COC1=CC=CC=C1NC(=O)CSC(=O)N	InChI=1S/C10H12N2O3S/c1-15-8-5-3-2-4-7(8)12-9(13)6-16-10(11)14/h2-5H,6H2,1H3,(H2,11,14)(H,12,13)	C10H12N2O3S	WZDOMPZYPBKCOE-UHFFFAOYSA-N	240.280		chebi:13248		lincs	LSM-23575;	;formula	C10H12N2O3S
chebi:915				2,4-dihydroxyhept-2-enedioic acid		APNIDHDQYISZAE-UHFFFAOYSA-N	190.15070	2,4-Dihydroxyhept-2-enedioate	InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)	OC(CCC(O)=O)C=C(O)C(O)=O	C7H10O6	2,4-dihydroxyhept-2-enedioic acid	2,4-Dihydroxyhept-2-enedioic acid		chebi:24522		kegg	C06201;	;formula	C7H10O6;	;lipid_maps_instance	LMFA01170062
chebi:58427				N-acetyl-D-glucosaminyldiphosphodolichol(2-)		C33H57NO12P2	721.75270	N-acetyl-alpha-D-glucosaminyldiphosphodolichol				formula	C33H57NO12P2
chebi:126437				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		501.575	WTHWQCPYZWPYSX-LGTXBLIGSA-N	InChI=1S/C29H31N3O5/c33-24-17-32(29(35)22-7-4-14-30-16-22)26-13-12-25(37-27(26)19-36-18-24)15-28(34)31-23-10-8-21(9-11-23)20-5-2-1-3-6-20/h1-11,14,16,24-27,33H,12-13,15,17-19H2,(H,31,34)/t24-,25+,26+,27-/m1/s1	C29H31N3O5	C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)C3=CN=CC=C3)O)O[C@@H]1CC(=O)NC4=CC=C(C=C4)C5=CC=CC=C5				lincs	LSM-38001;	;formula	C29H31N3O5
chebi:36500				glucosylceramide		C10H17NO8R2	279.24390	OC[C@H]1OC(OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](O)[C@@H]1O		chebi:62941	chebi:23079		pmid	16758576;	;formula	C10H17NO8R2
chebi:133735				N-acetyl-L-isoleucinate		(2S,3S)-2-acetamido-3-methylpentanoate	C8H14NO3	N-acetylisoleucinate	JDTWZSUNGHMMJM-FSPLSTOPSA-M	[O-]C([C@H]([C@H](CC)C)NC(=O)C)=O	InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t5-,7-/m0/s1	Ac-Ile(1-)	172.202		chebi:59874	chebi:35757		formula	C8H14NO3
chebi:92997				3-methyl-7-pentyl-8-(2-phenylethylthio)purine-2,6-dione		InChI=1S/C19H24N4O2S/c1-3-4-8-12-23-15-16(22(2)18(25)21-17(15)24)20-19(23)26-13-11-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3,(H,21,24,25)	372.486	C19H24N4O2S	ZNKHQWGJWCXYRV-UHFFFAOYSA-N	CCCCCN1C2=C(N=C1SCCC3=CC=CC=C3)N(C(=O)NC2=O)C				lincs	LSM-3264;	;formula	C19H24N4O2S
chebi:124031				(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	InChI=1S/C27H47N3O4/c1-8-14-29(7)18-26-20(2)17-30(21(3)19-31)27(32)24-16-23(28(5)6)12-13-25(24)34-22(4)11-9-10-15-33-26/h12-13,16,20-22,26,31H,8-11,14-15,17-19H2,1-7H3/t20-,21-,22+,26-/m0/s1	477.681	KFCLPYACNRFGCM-IFOBJOEFSA-N	C27H47N3O4		chebi:24995		lincs	LSM-35473;	;formula	C27H47N3O4
chebi:48307				L-apiitol		152.14578	SDXWEZQDLHNYFR-SCSAIBSYSA-N	InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m1/s1	(3R)-2-(hydroxymethyl)butane-1,2,3,4-tetrol	OC[C@@H](O)C(O)(CO)CO	C5H12O5		chebi:48310		beilstein	8201628;	;reaxys	8201628;	;formula	C5H12O5
chebi:4893				Ethyl 3-oxobutanoate		InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3	3-ketobutyric acid ethyl ester	130.142	CCOC(=O)CC(C)=O	Ethyl 3-oxobutanoate	ethyl 3-oxidanylidenebutanoate	3-oxobutanoic acid ethyl ester	XYIBRDXRRQCHLP-UHFFFAOYSA-N	ethyl 3-oxobutanoate	Ethyl acetoacetate	C6H10O3		chebi:25754		cas	141-97-9;	;kegg	C03500;	;formula	C6H10O3
chebi:124967				1-methyl-2-(nitrosomethylidene)pyridine		InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3	CN1C=CC=CC1=CN=O	136.151	JBKPUQTUERUYQE-UHFFFAOYSA-N	C7H8N2O				lincs	LSM-36426;	;formula	C7H8N2O
chebi:58961				N-arachidonoylglycine		N-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]glycine	C22H35NO3	N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycine	N-arachidonoyl glycine	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCC(O)=O	InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-,16-15-	NAGly	YLEARPUNMCCKMP-DOFZRALJSA-N	361.51820		chebi:29348	chebi:16180		beilstein	7652004;	;formula	C22H35NO3;	;lipid_maps_instance	LMFA08020003
chebi:114494				1-[bis(prop-2-enyl)amino]-3-(9-carbazolyl)-2-propanol		ZGXCULSRUGPOMX-UHFFFAOYSA-N	C21H24N2O	C=CCN(CC=C)CC(CN1C2=CC=CC=C2C3=CC=CC=C31)O	320.429	InChI=1S/C21H24N2O/c1-3-13-22(14-4-2)15-17(24)16-23-20-11-7-5-9-18(20)19-10-6-8-12-21(19)23/h3-12,17,24H,1-2,13-16H2				lincs	LSM-25955;	;formula	C21H24N2O
chebi:29084		chebi:19275	chebi:18520	chebi:10844		(2->1)-beta-D-fructan		(2,1-beta-D-fructosyl)n	(C6H10O5)nH2O	0.0		chebi:28796		formula	(C6H10O5)nH2O
chebi:44138				(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydro-1H-pyrrole-1-carboxamide		InChI=1S/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1	[H]N1C([H])([H])C([H])([H])C([H])(N(C(=O)N2C([H])([H])C(=C([H])[C@@]2([H])c2c([H])c([H])c([H])c([H])c2[H])c2c([H])c(F)c([H])c([H])c2F)C([H])([H])[H])C([H])([H])C1([H])[H]	NKLVBHMAIMEVEH-QFIPXVFZSA-N	397.46103	(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydro-1H-pyrrole-1-carboxamide	(2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE	C23H25F2N3O		chebi:48613	chebi:48611		pdbechem	N2T;	;formula	C23H25F2N3O
chebi:66917				ruxolitinib phosphate		C17H18N6.H3PO4	JFMWPOCYMYGEDM-XFULWGLBSA-N	InChI=1S/C17H18N6.H3O4P/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16;1-5(2,3)4/h6,8-12,15H,1-5H2,(H,19,20,21);(H3,1,2,3,4)/t15-;/m1./s1	404.36020	(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile phosphate	Jakafi	C17H21N6O4P	OP(O)(O)=O.N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12				kegg	D09960;	;formula	C17H18N6.H3PO4	C17H21N6O4P;	;cas	1092939-17-7;	;patent	US2008312259	US2010190981;	;pmid	22469651	22474318	22209716	22544377;	;reaxys	18762556
chebi:53166				crocetin dialdehyde		[H]C(=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C([H])=O	InChI=1S/C20H24O2/c1-17(11-7-13-19(3)15-21)9-5-6-10-18(2)12-8-14-20(4)16-22/h5-16H,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+	296.40340	(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedial	Crocetindial	crocetin dialdehyde	C20H24O2	Crocetin dialdehyde	YHCIKUXPWFLCFN-QHUUTLAPSA-N		chebi:51688	chebi:38124		beilstein	1713035;	;pmid	12509521;	;formula	C20H24O2;	;lipid_maps_instance	LMPR01070222
chebi:1387				3,4-dihydroxyphenylethyleneglycol		4-(1,2-dihydroxyethyl)benzene-1,2-diol	beta,3,4-trihydroxy phenethyl alcohol	C8H10O4	DHPG	170.16260	InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2	OCC(O)c1ccc(O)c(O)c1	MTVWFVDWRVYDOR-UHFFFAOYSA-N	DOPEG	3,4-dihydroxyphenethyl glycol	1-(3,4-dihydroxyphenyl)-1,2-ethanediol	3,4-dihydroxyphenylethyleneglycol	Dihydroxyphenylethylene glycol	3,4-dihydroxyphenylethyl glycol	2-hydroxy-2-(3,4-dihydroxy)phenylethanol	(3,4-dihydroxyphenyl)ethylene glycol	3,4-Dihydroxyphenylglycol				kegg	C05576;	;hmdb	HMDB00318;	;formula	C8H10O4;	;cas	3343-19-9;	;reaxys	2210995;	;pmid	2907005	16218695	7176821	11479664	3161030	4091997	6671452	6497782	2645784	22770225	6875564	2468969	6146669	16819902;	;metacyc	CPD-11878
chebi:66750				phomoxanthone B		C38H38O16	RAKGKFLUJPUROQ-ACMZUNAXSA-N	C[C@@H]1CC(O)=C2C(=O)c3c(O[C@]2(COC(C)=O)[C@@H]1OC(C)=O)ccc(c3O)-c1ccc(O)c2C(=O)C3=C(O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]3(COC(C)=O)Oc12	InChI=1S/C38H38O16/c1-15-11-25(45)30-33(48)28-26(53-37(30,13-49-17(3)39)35(15)51-19(5)41)10-8-21(31(28)46)22-7-9-23(43)27-32(47)29-24(44)12-16(2)36(52-20(6)42)38(29,54-34(22)27)14-50-18(4)40/h7-10,15-16,35-36,43-46H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/m1/s1	750.69870	(5R*,5'R*,6R*,6'R*,10aR*,10a'R*)-10a,10a'-bis[(acetyloxy)methyl]-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,4'-bixanthene-5,5'-diyl diacetate	rel-[(5R,5'R,6R,6'R,10aR,10a'R)-5,5'-diacetoxy-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',6,6',7,7',9,9'-octahydro-10aH,10a'H-2,4'-bixanthene-10a,10a'-diyl]bis(methylene) diacetate		chebi:51149	chebi:47622		pmid	11520217;	;formula	C38H38O16;	;reaxys	8966507
chebi:42007				N-(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)glycine		C20H15N3O3	N-(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)glycine	345.35152		chebi:83925		pdbechem	DFW;	;formula	C20H15N3O3
chebi:79509				6-hydroxy-4',5,7-trimethoxyflavone		328.31600	6-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one	5,7,4'-scutellarein trimethylether	6-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one	XYHIVQHSXGOAQP-UHFFFAOYSA-N	COc1ccc(cc1)-c1cc(=O)c2c(OC)c(O)c(OC)cc2o1	C18H16O6	InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)17(20)18(16)23-3/h4-9,20H,1-3H3		chebi:27124		cas	6938-19-8;	;kegg	C14985;	;knapsack	C00013301;	;reaxys	1266585;	;formula	C18H16O6
chebi:111050				4-chloro-N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		LZRQCLPDICKWHD-MBWUYLOXSA-N	InChI=1S/C30H44ClN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22+,23-,29+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl	C30H44ClN3O6S	610.207		chebi:24995		lincs	LSM-22493;	;formula	C30H44ClN3O6S
chebi:88746				5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide		GZLRAFFGSYXMES-UAISQINXSA-N	C=1(C=C(C=CC1)CC2CCC(O2)=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)C)C)C	362.418	InChI=1S/C20H26O6/c1-11-12(2)18(19(22)23)26-20(13(11)3)25-15-6-4-5-14(9-15)10-16-7-8-17(21)24-16/h4-6,9,11-13,16,18,20H,7-8,10H2,1-3H3,(H,22,23)/t11-,12-,13+,16?,18-,20+/m0/s1	(2S,3S,4S,5R,6S)-3,4,5-trimethyl-6-{3-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid	C20H26O6				hmdb	HMDB59991;	;pmid	22827565;	;formula	C20H26O6
chebi:29324				dihydridosulfur(.1+)		dihydridosulfur(.1+)	H2S	[SH2](.+)	sulfaniumyl	InChI=1S/H2S/h1H2/q+1	H2S(.+)	[H][S+][H]	PZLIRJTVVIBARZ-UHFFFAOYSA-N	34.08188				gmelin	304;	;formula	H2S
chebi:69434				stigmasterol 3-O-acetate		InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,20-21,23,25-29H,8,12-19H2,1-7H3/b10-9+/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m1/s1	IZEUIYYDWBKERE-ZRODXFKISA-N	StigAc	454.72750	(22E)-stigmasta-5,22-dien-3beta-yl acetate	CC[C@H](\\C=C\\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)C(C)C	stigmasterol acetate	C31H50O2		chebi:47622		cas	4651-48-3;	;cba	374870;	;pmid	21848266	17622954	7480179	12774386;	;formula	C31H50O2;	;reaxys	2570673
chebi:78339				ortho-vanillin		InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-5,10H,1H3	Oxy-2 methoxy-3 benzaldehyde	C8H8O3	6-Formyl-2-methoxyphenol	152.14730	JJVNINGBHGBWJH-UHFFFAOYSA-N	2-Vanillin	2-Hydroxy-m-anisaldehyde	2-hydroxy-3-methoxybenzaldehyde	6-Formylguaiacol	3-methoxysalicylaldehyde	COc1cccc(C=O)c1O		chebi:25235	chebi:22698		wikipedia	Ortho-Vanillin;	;cas	148-53-8;	;pmid	22904806	23625436	2671704	20292487;	;formula	C8H8O3;	;reaxys	471913
chebi:67338				Veraguamide H, (rel)-		ORNJUOMQOSTPOV-PYYGQVSISA-N	InChI=1S/C36H58N4O8/c1-13-14-15-18-26-24(10)31(41)37-27(20(2)3)33(43)39(12)29(22(6)7)36(46)48-30(23(8)9)34(44)40-19-16-17-25(40)32(42)38(11)28(21(4)5)35(45)47-26/h1,20-30H,14-19H2,2-12H3,(H,37,41)/t24-,25-,26+,27-,28-,29-,30-/m0/s1	C36H58N4O8	CC(C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C	674.86770		chebi:35213		pmid	21488639;	;formula	C36H58N4O8
chebi:66063				12-deacetoxy-21-acetoxyscalarin		IFIFWVNGVOYPPP-UMYRFBBHSA-N	Hyrtios sesterterpene 3	[(1R,5aS,5bR,7aR,8R,11aR,11bS,13aS,13bS)-1-hydroxy-5b,8,11a,13a-tetramethyl-3-oxo-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-8-yl]methyl acetate	C27H40O5	InChI=1S/C27H40O5/c1-16(28)31-15-24(2)11-6-12-25(3)18(24)9-13-26(4)19-8-7-17-21(23(30)32-22(17)29)27(19,5)14-10-20(25)26/h7,18-21,23,30H,6,8-15H2,1-5H3/t18-,19-,20+,21-,23+,24-,25-,26-,27-/m0/s1	[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC=C3C(=O)O[C@@H](O)[C@@]43[H])[C@@]1(C)CCC[C@@]2(C)COC(C)=O	444.60350		chebi:37581	chebi:35681	chebi:47622		pmid	8778242;	;formula	C27H40O5
chebi:102323				N-[(2R,4aS,12aS)-5-methyl-2-[2-[3-(4-morpholinyl)propylamino]-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide		ADKYEMYUARXISC-MAARLIENSA-N	InChI=1S/C31H40N4O7/c1-34-26-9-8-24(19-29(36)32-11-4-12-35-13-15-40-16-14-35)42-28(26)20-41-27-10-7-22(18-25(27)31(34)38)33-30(37)21-5-3-6-23(17-21)39-2/h3,5-7,10,17-18,24,26,28H,4,8-9,11-16,19-20H2,1-2H3,(H,32,36)(H,33,37)/t24-,26+,28-/m1/s1	C31H40N4O7	580.673	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)OC)CC(=O)NCCCN5CCOCC5		chebi:22702		lincs	LSM-13676;	;formula	C31H40N4O7
chebi:115762				1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		440.536	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H32N4O4/c1-16-13-25-17(2)15-32-21-11-10-19(27-24(30)26-18-8-6-5-7-9-18)12-20(21)23(29)28(3)14-22(16)31-4/h5-12,16-17,22,25H,13-15H2,1-4H3,(H2,26,27,30)/t16-,17+,22-/m0/s1	VMZAIKVTLMIHQJ-JKSBSHDWSA-N	C24H32N4O4		chebi:24995		lincs	LSM-27219;	;formula	C24H32N4O4
chebi:88852				3,4-Dimethylcyclohexanol		InChI=1S/C8H16O/c1-6-3-4-8(9)5-7(6)2/h6-9H,3-5H2,1-2H3	CC1CCC(CC1C)O	128.212	3,4-dimethylcyclohexan-1-ol	ZBAXJUPCYVIBSP-UHFFFAOYSA-N	C8H16O		chebi:23480		hmdb	HMDB61912;	;pmid	24421258	21386193;	;formula	C8H16O
chebi:122213				LSM-33656		InChI=1S/C33H41N3O4/c1-23-18-36(24(2)21-37)33(38)29-12-8-7-11-28(29)27-10-6-5-9-26(27)22-40-32(23)20-34(3)19-25-13-14-30-31(17-25)39-16-15-35(30)4/h5-14,17,23-24,32,37H,15-16,18-22H2,1-4H3/t23-,24+,32-/m0/s1	C33H41N3O4	543.698	LYDBHCHWWOEKQE-XNSHOJTPSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC5=C(C=C4)N(CCO5)C)[C@H](C)CO				lincs	LSM-33656;	;formula	C33H41N3O4
chebi:82487				4-Methylchrysene		Cc1cccc2ccc3c4ccccc4ccc3c12	BLVHWJCLSMYFMT-UHFFFAOYSA-N	C19H14	InChI=1S/C19H14/c1-13-5-4-7-15-10-11-17-16-8-3-2-6-14(16)9-12-18(17)19(13)15/h2-12H,1H3	242.31450				cas	3351-30-2;	;kegg	C19450;	;formula	C19H14
chebi:31898				nedaplatin		303.17460	InChI=1S/C2H3O3.2H3N.Pt/c3-1-2(4)5;;;/h1H2,(H,4,5);2*1H3;/q-1;;;+2/p-1	GYAVMUDJCHAASE-UHFFFAOYSA-M	[H][N]([H])([H])[Pt]1(OCC(=O)O1)[N]([H])([H])[H]	cis-diammine(glycolato)platinum	cis-diammine(glycolato)platinum(II)	Nedaplatin	C2H8N2O3Pt	(SP-4-3)-diammine[(hydroxy-kappaO)acetato(2-)-kappaO]platinum	(glycolato-O,O')diammineplatinum(II)				cas	95734-82-0;	;kegg	C12862	D01416;	;formula	C2H8N2O3Pt
chebi:113641				N-[[(2R,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide		InChI=1S/C23H34N4O6S/c1-14-11-27(15(2)13-28)23(29)18-9-8-10-19(25(5)6)21(18)32-20(14)12-26(7)34(30,31)22-16(3)24-33-17(22)4/h8-10,14-15,20,28H,11-13H2,1-7H3/t14-,15+,20+/m1/s1	494.606	C23H34N4O6S	NGTZGERAXWJDKM-SIFCLUCFSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO		chebi:23665		lincs	LSM-25073;	;formula	C23H34N4O6S
chebi:112633				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-naphthalenyl ester		509.598	C27H35N5O5	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)N=N2)[C@@H](C)CO	InChI=1S/C27H35N5O5/c1-19-14-32(20(2)17-33)26(34)9-6-12-31-15-23(28-29-31)18-36-25(19)16-30(3)27(35)37-24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13,15,19-20,25,33H,6,9,12,14,16-18H2,1-3H3/t19-,20+,25+/m1/s1	JATGFWCPGFHVCF-RNHFSVANSA-N		chebi:24995		lincs	LSM-24043;	;formula	C27H35N5O5
chebi:132616				triptotriterpenic acid B		InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23+,26+,27+,28-,29+,30+/m0/s1	3beta,22beta-dihydroxyolean-12-en-30-oic acid	(3beta,22beta)-3,22-dihydroxyolean-12-en-30-oic acid	JTBGJQZJEYVBJZ-UZUOTXETSA-N	C30H48O4	472.701	C1[C@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4(C[C@](C[C@H]5O)(C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C		chebi:35868		reaxys	5857674;	;formula	C30H48O4;	;pmid	2534610	22210168
chebi:42514				3-\{(2S)-3-(4-acetylpiperazin-1-yl)-2-[(2-naphthylsulfonyl)amino]-3-oxopropyl\}benzenecarboximidamide		C26H29N5O4S	3-{(2S)-3-(4-acetylpiperazin-1-yl)-2-[(naphthalen-2-ylsulfonyl)amino]-3-oxopropyl}benzenecarboximidamide	N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANINYL)-4-ACETYL-PIPERAZINE	InChI=1S/C26H29N5O4S/c1-18(32)30-11-13-31(14-12-30)26(33)24(16-19-5-4-8-22(15-19)25(27)28)29-36(34,35)23-10-9-20-6-2-3-7-21(20)17-23/h2-10,15,17,24,29H,11-14,16H2,1H3,(H3,27,28)/t24-/m0/s1	507.60576	ZUWBXGHMVKDMQO-DEOSSOPVSA-N	[H]\\N=C(/N([H])[H])c1c([H])c([H])c([H])c(c1[H])C([H])([H])[C@]([H])(N([H])S(=O)(=O)c1c([H])c([H])c2c([H])c([H])c([H])c([H])c2c1[H])C(=O)N1C([H])([H])C([H])([H])N(C(=O)C([H])([H])[H])C([H])([H])C1([H])[H]		chebi:35358		pdbechem	FD4;	;formula	C26H29N5O4S
chebi:115123				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C27H41N3O5/c1-18-14-30(15-20-9-11-34-12-10-20)19(2)17-35-24-13-22(28-26(31)21-5-6-21)7-8-23(24)27(32)29(3)16-25(18)33-4/h7-8,13,18-21,25H,5-6,9-12,14-17H2,1-4H3,(H,28,31)/t18-,19-,25+/m0/s1	487.633	KLLGWSLDFNRCLI-XHNVNVPESA-N	C27H41N3O5	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4CCOCC4		chebi:24995		lincs	LSM-26584;	;formula	C27H41N3O5
chebi:129476				(4-fluorophenyl)-[(8S,9R,10R)-10-(hydroxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		474.568	COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)C5=CC=C(C=C5)F	CREOWEDUZDMJSE-OZNIXHKMSA-N	C29H31FN2O3	InChI=1S/C29H31FN2O3/c1-35-25-6-4-5-23(17-25)20-7-9-21(10-8-20)28-26-18-31(15-2-3-16-32(26)27(28)19-33)29(34)22-11-13-24(30)14-12-22/h4-14,17,26-28,33H,2-3,15-16,18-19H2,1H3/t26-,27+,28-/m1/s1				lincs	LSM-41027;	;formula	C29H31FN2O3
chebi:25194				mercuribenzoic acid		mercuribenzoic acids		chebi:22723		drugbank	DB03975;	;formula	
chebi:93217				N-(2,3-dihydro-1H-inden-5-yl)-5,7-dimethyl-3-pyrazolo[1,5-a]pyrimidinecarboxamide		C18H18N4O	306.362	CC1=CC(=NC2=C(C=NN12)C(=O)NC3=CC4=C(CCC4)C=C3)C	InChI=1S/C18H18N4O/c1-11-8-12(2)22-17(20-11)16(10-19-22)18(23)21-15-7-6-13-4-3-5-14(13)9-15/h6-10H,3-5H2,1-2H3,(H,21,23)	IJHKKHPENYDANX-UHFFFAOYSA-N				lincs	LSM-3551;	;formula	C18H18N4O
chebi:125285				LSM-36756		InChI=1S/C20H26BN3O5/c1-3-4-10-17-18-14(13-28-2)12-22-19(25)23(15-8-6-5-7-9-15)20(26)24(22)16(18)11-21(27)29-17/h5-9,16-17,27H,3-4,10-13H2,1-2H3/t16-,17+/m0/s1	B1(C[C@H]2C(=C(CN3N2C(=O)N(C3=O)C4=CC=CC=C4)COC)[C@H](O1)CCCC)O	CLEIYVOPWCTZCC-DLBZAZTESA-N	399.249	C20H26BN3O5				lincs	LSM-36756;	;formula	C20H26BN3O5
chebi:127963				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		548.502	HSZCUBFTTZDVGX-CUAXAMRHSA-N	InChI=1S/C28H35Cl2N3O4/c1-17-13-33(18(2)16-34)27(35)12-21-11-22(31-28(36)20-5-6-20)7-9-25(21)37-26(17)15-32(3)14-19-4-8-23(29)24(30)10-19/h4,7-11,17-18,20,26,34H,5-6,12-16H2,1-3H3,(H,31,36)/t17-,18+,26+/m0/s1	C28H35Cl2N3O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO		chebi:23697		lincs	LSM-39519;	;formula	C28H35Cl2N3O4
chebi:86755				lignin cw compound-2062		PXFAERRRGPZALQ-OALUTQOASA-N	400.1158176	InChI=1S/C21H20O8/c1-27-16-7-10(4-5-14(16)22)18-12-9-15(23)17(28-2)8-11(12)6-13(20(24)25)19(18)21(26)29-3/h4-9,18-19,22-23H,1-3H3,(H,24,25)/t18-,19-/m0/s1	C21H20O8	COC=1C=C(C=CC1O)[C@H]2C=3C=C(C(=CC3C=C([C@@H]2C(=O)OC)C(O)=O)OC)O				formula	C21H20O8
chebi:67521				(-)-gambogic acid		C38H44O8	(2Z)-4-[(1S,2S,8R,17S,19R)-12-Hydroxy-8,21,21-trimethyl-5-(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0[2,15].0[2,19].0[4,13].0[6,11]]docosa-4(13),5,9, 11,15-pentaen-19-yl]-2-methyl-2-butenoic acid	beta-Guttiferin	628.75120	[H][C@@]12C[C@@]3([H])C(C)(C)O[C@@](CC=C(C)C(O)=O)(C1=O)[C@]31Oc3c(CC=C(C)C)c4O[C@](C)(CCC=C(C)C)C=Cc4c(O)c3C(=O)C1=C2	GEZHEQNLKAOMCA-RRZNCOCZSA-N	InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36-,37+,38-/m1/s1	Guttic acid		chebi:71238		cas	2752-65-0;	;kegg	C10062;	;knapsack	C00002950;	;formula	C38H44O8;	;pmid	21486005
chebi:93964				5-ethyl-4,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile		InChI=1S/C10H12N2S/c1-4-8-6(2)9(5-11)10(13)12-7(8)3/h4H2,1-3H3,(H,12,13)	C10H12N2S	CCC1=C(NC(=S)C(=C1C)C#N)C	IMLGWNWCXQYTLB-UHFFFAOYSA-N	192.282		chebi:18379		lincs	LSM-4547;	;formula	C10H12N2S
chebi:46675				2-keto-D-xylose		[H][C@@](O)(CO)[C@]([H])(O)C(=O)C=O	148.11402	D-xylosone	D-lyxosone	C5H8O5	2-dehydro-D-xylose	InChI=1S/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2/t4-,5-/m1/s1	Threo-pentos-2-ulose	D-threo-pentos-2-ulose	VDSAQEDKJUSZPS-RFZPGFLSSA-N	(3S,4R)-3,4,5-trihydroxy-2-oxopentanal				beilstein	1723812;	;cas	26188-06-7;	;formula	C5H8O5
chebi:37500				rufigallol		304.20852	C14H8O8	rufigallol	1,2,3,5,6,7-hexahydroxy-9,10-anthracenedione	1,2,3,5,6,7-hexahydroxyanthracene-9,10-dione	Oc1cc2C(=O)c3c(O)c(O)c(O)cc3C(=O)c2c(O)c1O	InChI=1S/C14H8O8/c15-5-1-3-7(13(21)11(5)19)10(18)4-2-6(16)12(20)14(22)8(4)9(3)17/h1-2,15-16,19-22H	rufigallic acid	1,2,3,5,6,7-hexahydroxy-9,10-anthraquinone	NEIMTOOWBACOHT-UHFFFAOYSA-N		chebi:37499		beilstein	2672244;	;cas	82-12-2;	;gmelin	2056234;	;formula	C14H8O8
chebi:108639				N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C22H35N3O5S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3CC3)[C@H](C)CO	InChI=1S/C22H35N3O5S/c1-15-11-25(16(2)14-26)22(27)10-18-9-19(23-31(4,28)29)7-8-20(18)30-21(15)13-24(3)12-17-5-6-17/h7-9,15-17,21,23,26H,5-6,10-14H2,1-4H3/t15-,16-,21+/m1/s1	453.597	LKTOUOMEFKMKTF-ZOCZFRKYSA-N		chebi:35358		lincs	LSM-20038;	;formula	C22H35N3O5S
chebi:31989				Pheneturide		AJOQSQHYDOFIOX-UHFFFAOYSA-N	InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)	C11H14N2O2	CCC(C(=O)NC(N)=O)c1ccccc1	Ethylphenacemide	206.241	Pheneturide				cas	90-49-3;	;kegg	D01190	C12590;	;formula	C11H14N2O2
chebi:5968				Iridotrial		PFGBAVLSGZLAAY-JYPFKNLRSA-N	C[C@H]1CC[C@@H]([C@@H]1C=O)C(\\C=O)=C\\O	(1S,2R,3S)-2-Formyl-alpha-(hydroxymethylene)-3-methylcyclopentaneacetaldehyde	Iridotrial	C10H14O3	InChI=1S/C10H14O3/c1-7-2-3-9(10(7)6-13)8(4-11)5-12/h4-7,9-11H,2-3H2,1H3/b8-4+/t7-,9+,10+/m0/s1	182.217				kegg	C06070;	;formula	C10H14O3
chebi:128360				1-[(3R,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		NRXGVPPIKRTMIX-YGEVIRGBSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)CC4CC4	610.785	InChI=1S/C34H50N4O6/c1-23-19-38(24(2)22-39)33(40)30-18-28(36-34(41)35-27-11-14-29(42-5)15-12-27)13-16-31(30)44-25(3)8-6-7-17-43-32(23)21-37(4)20-26-9-10-26/h11-16,18,23-26,32,39H,6-10,17,19-22H2,1-5H3,(H2,35,36,41)/t23-,24+,25+,32+/m0/s1	C34H50N4O6		chebi:24995		lincs	LSM-39915;	;formula	C34H50N4O6
chebi:114309				N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-isoxazolecarboxamide		C15H15N3O2S	WRUYVPAPSGQSGG-UHFFFAOYSA-N	InChI=1S/C15H15N3O2S/c1-8-3-4-10-11(7-16)15(21-13(10)5-8)17-14(19)12-6-9(2)20-18-12/h6,8H,3-5H2,1-2H3,(H,17,19)	301.365	CC1CCC2=C(C1)SC(=C2C#N)NC(=O)C3=NOC(=C3)C				lincs	LSM-25769;	;formula	C15H15N3O2S
chebi:61900				alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)		D-Man-alpha-(1->3)-[D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol	alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol	C54H94N2O32P2(C5H8)n	alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate		chebi:15926		pmid	15987956	11278778	19929855	15044395	19282279;	;formula	C54H94N2O32P2(C5H8)n
chebi:28851		chebi:44893	chebi:8051	chebi:25951		phenanthrene		c1ccc2c(c1)ccc1ccccc21	Phenanthren	Phenanthrene	C14H10	YNPNZTXNASCQKK-UHFFFAOYSA-N	PHENANTHRENE	Phenanthracene	178.22920	InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H	phenanthrene				wikipedia	Phenanthrene;	;um-bbd_compid	c0431;	;pdbechem	PEY;	;kegg	C11422;	;formula	C14H10;	;cas	85-01-8;	;metacyc	CPD-13485;	;pmid	11472527	24722053	24216621;	;beilstein	1905428;	;gmelin	28699;	;drugbank	DB08381;	;reaxys	1905428
chebi:86305				3beta-hydroxychol-5-en-24-oyl-CoA		InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h7,23-25,27-32,36-38,42,53,56-57H,6,8-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t25-,27+,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1	DKELDRAQTZYGEK-IOUXELQFSA-N	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C45H72N7O18P3S	1124.07600	3beta-hydroxychol-5-en-24-oyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3beta-hydroxychol-5-en-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:52135		formula	C45H72N7O18P3S
chebi:79114				icos#3		9-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-nonenoic acid	(2E)-9-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}non-2-enoic acid	XQKLJTSTLMVZHF-HCCOWPQCSA-N	445.50540	InChI=1S/C24H31NO7/c1-16-21(32-23(29)18-15-25-19-11-8-7-10-17(18)19)14-20(26)24(31-16)30-13-9-5-3-2-4-6-12-22(27)28/h6-8,10-12,15-16,20-21,24-26H,2-5,9,13-14H2,1H3,(H,27,28)/b12-6+/t16-,20+,21+,24+/m0/s1	C24H31NO7	C[C@@H]1O[C@@H](OCCCCCC\\C=C\\C(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12		chebi:79024	chebi:79020		cas	1355683-12-3;	;smid	icos%233%0D;	;pmid	22239548;	;formula	C24H31NO7;	;reaxys	22233453
chebi:74798				O-methylserine		C4H9NO3	InChI=1S/C4H9NO3/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1	119.11920	O-methyl-L-serine	KNTFCRCCPLEUQZ-VKHMYHEASA-N	O-methyl-L-Ser	COC[C@H](N)C(O)=O		chebi:83822		reaxys	1721672;	;formula	C4H9NO3;	;pmid	4854587
chebi:121416				LSM-32859		STWJKIOLMNHFIK-UHFFFAOYSA-O	256.284	C13H14N5O	InChI=1S/C13H13N5O/c1-19-10-5-3-2-4-9(10)6-14-12-11-13(16-7-15-11)18-8-17-12/h2-5,7-8H,6H2,1H3,(H2,14,15,16,17,18)/p+1	COC1=CC=CC=C1CNC2=[NH+]C=NC3=C2NC=N3		chebi:35666		lincs	LSM-32859;	;formula	C13H14N5O
chebi:89246				1-[(13Z,16Z)-docosadienoyl]-2-hexadecanoyl-sn-glycero-3-phospho-1D-myo-inositol		1-(13Z,16Z-docosadienoyl)-2-hexadecanoyl-glycero-3-phospho-(1'-myo-inositol)	PI(38:2)	PI(22:2w6/16:0)	Phosphatidylinositol(38:2)	PI(22:2n6/16:0)	891.161	PI(22:2(13Z,16Z)/16:0)	1-Docosadienoyl-2-palmitoyl-sn-glycero-3-phosphoinositol	(2R)-2-(hexadecanoyloxy)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl (9Z,12Z)-docosa-13,16-dienoate	PIno(22:2w6/16:0)	1-(13Z,16Z-Docosadienoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(22:2w6/16:0)	Phosphatidylinositol(22:2n6/16:0)	InChI=1S/C47H87O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,39,42-47,50-54H,3-10,12,14-16,19-38H2,1-2H3,(H,55,56)/b13-11-,18-17-/t39-,42-,43-,44+,45-,46-,47-/m1/s1	C(CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(=O)CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)CCCCCCC	WCMFLJINGZIEAR-GBCMBGDPSA-N	Phosphatidylinositol(22:2/16:0)	PI(22:2/16:0)	PIno(22:2/16:0)	C47H87O13P	PIno(38:2)	1-[(13Z,16Z)-docosadienoyl]-2-palmitoyl-sn-glycero-3-phospho-1D-myo-inositol	PIno(22:2n6/16:0)		chebi:16749		hmdb	HMDB09905;	;pmid	20671299;	;formula	C47H87O13P;	;lipid_maps_instance	LMGP06010731
chebi:123233				2-(6-imidazo[2,1-b]thiazolyl)acetic acid 1,3-benzothiazol-2-ylmethyl ester		ODXZMIYAIOAUCQ-UHFFFAOYSA-N	C1=CC=C2C(=C1)N=C(S2)COC(=O)CC3=CN4C=CSC4=N3	C15H11N3O2S2	329.399	InChI=1S/C15H11N3O2S2/c19-14(7-10-8-18-5-6-21-15(18)16-10)20-9-13-17-11-3-1-2-4-12(11)22-13/h1-6,8H,7,9H2				lincs	LSM-34675;	;formula	C15H11N3O2S2
chebi:27569		chebi:2796	chebi:22594		arabinogalactan		Arabinogalactan	AG	Galactoarabinan	Arabinogalactoglycan	D-Galacto-L-arabinan		chebi:37165		cas	9036-66-2;	;kegg	C00569;	;pmid	8154046	12368438
chebi:94636				2-amino-4-(3,4,5-trihydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile		C13H8N4O3	JKNOYWVMHPMBEL-UHFFFAOYSA-N	InChI=1S/C13H8N4O3/c14-4-8(12(17)9(5-15)6-16)1-7-2-10(18)13(20)11(19)3-7/h1-3,18-20H,17H2	268.228	C1=C(C=C(C(=C1O)O)O)C=C(C#N)C(=C(C#N)C#N)N				lincs	LSM-5591;	;formula	C13H8N4O3
chebi:102326				LSM-13679		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@@H](C)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	WVFRUYXRTWIHMU-PBANKSGMSA-N	C35H42N4O4	InChI=1S/C35H42N4O4/c1-23-19-39(24(2)21-40)34(41)33-32(29-17-11-12-18-30(29)38(33)5)28-16-10-9-15-27(28)22-43-31(23)20-37(4)35(42)36-25(3)26-13-7-6-8-14-26/h6-18,23-25,31,40H,19-22H2,1-5H3,(H,36,42)/t23-,24+,25-,31-/m0/s1	582.734		chebi:46867		lincs	LSM-13679;	;formula	C35H42N4O4
chebi:121835				N-[2-(2-benzoyl-4-bromoanilino)-2-oxoethyl]-2-chlorobenzamide		C22H16BrClN2O3	InChI=1S/C22H16BrClN2O3/c23-15-10-11-19(17(12-15)21(28)14-6-2-1-3-7-14)26-20(27)13-25-22(29)16-8-4-5-9-18(16)24/h1-12H,13H2,(H,25,29)(H,26,27)	471.731	C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Br)NC(=O)CNC(=O)C3=CC=CC=C3Cl	UWGLGCIJYJIUTE-UHFFFAOYSA-N		chebi:22726		lincs	LSM-33278;	;formula	C22H16BrClN2O3
chebi:17789		chebi:4557	chebi:23734	chebi:14145		dihydrochelirubine		363.36342	5-methoxy-13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine	COc1cc2OCOc2c2CN(C)c3c(ccc4cc5OCOc5cc34)-c12	C21H17NO5	dihydrochelirubine	InChI=1S/C21H17NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-7H,8-10H2,1-2H3	Dihydrochelirubine	JPXUJRDPZQUCNV-UHFFFAOYSA-N	13,14-Dihydro-5-methoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine				cas	28342-26-9;	;kegg	C05194;	;formula	C21H17NO5;	;agr	IND43865777;	;pmid	2213031	20686258	17077972;	;knapsack	C00024643;	;reaxys	630924
chebi:111621				N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		471.633	C27H41N3O4	InChI=1S/C27H41N3O4/c1-18-14-30(19(2)17-31)27(33)23-13-22(28-26(32)21-9-10-21)11-12-24(23)34-25(18)16-29(3)15-20-7-5-4-6-8-20/h11-13,18-21,25,31H,4-10,14-17H2,1-3H3,(H,28,32)/t18-,19-,25-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	RZKDUVXCVDUJNN-MHPIHPPYSA-N				lincs	LSM-23035;	;formula	C27H41N3O4
chebi:106032				2-[5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-2-phenylacetic acid		FWZXAFVNVQVFNB-UHFFFAOYSA-N	415.486	InChI=1S/C20H17NO5S2/c1-25-14-10-6-9-13(17(14)26-2)11-15-18(22)21(20(27)28-15)16(19(23)24)12-7-4-3-5-8-12/h3-11,16H,1-2H3,(H,23,24)	C20H17NO5S2	COC1=CC=CC(=C1OC)C=C2C(=O)N(C(=S)S2)C(C3=CC=CC=C3)C(=O)O				lincs	LSM-17393;	;formula	C20H17NO5S2
chebi:117162				N-(cyclopentylideneamino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide		InChI=1S/C13H18N4O/c18-13(17-14-9-5-1-2-6-9)12-10-7-3-4-8-11(10)15-16-12/h1-8H2,(H,15,16)(H,17,18)	246.309	C13H18N4O	LYWBRJBDEPWFAP-UHFFFAOYSA-N	C1CCC(=NNC(=O)C2=NNC3=C2CCCC3)C1				lincs	LSM-28611;	;formula	C13H18N4O
chebi:110798				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[[4-(2-pyridinyl)phenyl]methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		JEZVAYALKLQWEA-ISTJGCCRSA-N	C33H42N4O4	558.712	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C)OC)C	InChI=1S/C33H42N4O4/c1-6-9-32(38)35-27-15-16-28-30(18-27)41-22-24(3)37(19-23(2)31(40-5)21-36(4)33(28)39)20-25-11-13-26(14-12-25)29-10-7-8-17-34-29/h7-8,10-18,23-24,31H,6,9,19-22H2,1-5H3,(H,35,38)/t23-,24-,31+/m0/s1		chebi:24995		lincs	LSM-22242;	;formula	C33H42N4O4
chebi:100546				1-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea		C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)CC2=C(C=CC(=C2)F)F)OC	InChI=1S/C24H32F3N3O3/c1-16(23(33-4)14-29(3)13-18-11-20(26)7-10-22(18)27)12-30(17(2)15-31)24(32)28-21-8-5-19(25)6-9-21/h5-11,16-17,23,31H,12-15H2,1-4H3,(H,28,32)/t16-,17-,23+/m1/s1	467.525	FEKMHVLVYAIVTJ-QZMQVMSPSA-N	C24H32F3N3O3				lincs	LSM-11920;	;formula	C24H32F3N3O3
chebi:53342				poly(diallylmethylammonium chloride) macromolecule		poly(N-allyl-N-methylprop-2-en-1-aminium chloride)	polydiallylmethylammonium chloride	poly(diallylmethylammonium chloride)	(C7H16ClN)n	PDADMAC				formula	(C7H16ClN)n
chebi:49101				N-(3,4-dichlorophenyl)malonamic acid		3-[(3,4-dichlorophenyl)amino]-3-oxopropanoic acid	C9H7Cl2NO3	JEFJREKVJYACNK-UHFFFAOYSA-N	InChI=1S/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)	OC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1	248.06222		chebi:35735	chebi:23697	chebi:25384		cas	17722-36-0;	;kegg	C04205;	;reaxys	2811204;	;formula	C9H7Cl2NO3
chebi:121695				N-(2,3-dimethylphenyl)-3-methyl-5-(4-morpholinylsulfonyl)-2-benzofurancarboxamide		IVAPURSBEFYBCS-UHFFFAOYSA-N	C22H24N2O5S	CC1=C(C(=CC=C1)NC(=O)C2=C(C3=C(O2)C=CC(=C3)S(=O)(=O)N4CCOCC4)C)C	InChI=1S/C22H24N2O5S/c1-14-5-4-6-19(15(14)2)23-22(25)21-16(3)18-13-17(7-8-20(18)29-21)30(26,27)24-9-11-28-12-10-24/h4-8,13H,9-12H2,1-3H3,(H,23,25)	428.503				lincs	LSM-33138;	;formula	C22H24N2O5S
chebi:105727				5-(3,4-dimethoxyphenyl)-2-phenyl-4-thieno[2,3-d][1,3]oxazinone		365.404	InChI=1S/C20H15NO4S/c1-23-15-9-8-13(10-16(15)24-2)14-11-26-19-17(14)20(22)25-18(21-19)12-6-4-3-5-7-12/h3-11H,1-2H3	XPBQTPWLVPXDES-UHFFFAOYSA-N	C20H15NO4S	COC1=C(C=C(C=C1)C2=CSC3=C2C(=O)OC(=N3)C4=CC=CC=C4)OC		chebi:51681		lincs	LSM-17089;	;formula	C20H15NO4S
chebi:24693				hydroxycyclohexanone				chebi:23482		
chebi:122121				1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile		CCC1=C2CCCCC2=C(C(=S)N1)C#N	C12H14N2S	218.319	SCLRLTJBDNRRCW-UHFFFAOYSA-N	InChI=1S/C12H14N2S/c1-2-11-9-6-4-3-5-8(9)10(7-13)12(15)14-11/h2-6H2,1H3,(H,14,15)				lincs	LSM-33564;	;formula	C12H14N2S
chebi:35026				triethylamine		Triaethylamin	ZMANZCXQSJIPKH-UHFFFAOYSA-N	NEt3	InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3	CCN(CC)CC	(diethylamino)ethane	(C2H5)3N	N,N-Diethylethanamine	Triethylamin	N,N,N-triethylamine	Triethylamine	TEN	TEA	C6H15N	101.19004	N,N-diethylethanamine		chebi:32876		pmid	24359525;	;wikipedia	Triethylamine;	;pdbechem	TEA;	;kegg	C14691;	;hmdb	HMDB32539;	;formula	C6H15N;	;gmelin	2455;	;cas	121-44-8;	;beilstein	605283;	;reaxys	605283;	;metacyc	TRIETHYLAMINE
chebi:79717				2'-Chloro-4-biphenylol		Oc1ccc(cc1)-c1ccccc1Cl	InChI=1S/C12H9ClO/c13-12-4-2-1-3-11(12)9-5-7-10(14)8-6-9/h1-8,14H	204.65200	C12H9ClO	WNVDNJPDZNUWLK-UHFFFAOYSA-N				kegg	C15202;	;formula	C12H9ClO
chebi:98825				(2R,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-2-thiazolyl)-2-azetidinecarbonitrile		C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C4=NC(=CS4)C5=CC=CC=C5)CO	C25H23N3OS	InChI=1S/C25H23N3OS/c26-14-22-24(20-12-10-18(11-13-20)17-6-4-5-7-17)23(15-29)28(22)25-27-21(16-30-25)19-8-2-1-3-9-19/h1-3,6,8-13,16,22-24,29H,4-5,7,15H2/t22-,23+,24-/m0/s1	413.537	YWUOOJZCEOJKLU-VXNXHJTFSA-N				lincs	LSM-10204;	;formula	C25H23N3OS
chebi:62169				N-acyl-D-mannosamine 6-phosphate		N-acyl-D-mannosamine 6-phosphates	OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1NC([*])=O	C7H13NO9PR	286.15320				formula	C7H13NO9PR
chebi:78443				cis-9-nonadecenoic acid		C19:1n-10	InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h10-11H,2-9,12-18H2,1H3,(H,20,21)/b11-10-	9Z-nonadecenoic acid	YOKHLRHWEXTWJR-KHPPLWFESA-N	296.48790	(9Z)-nonadec-9-enoic acid	19:1(9Z)	CCCCCCCCC\\C=C/CCCCCCCC(O)=O	C19H36O2		chebi:15904	chebi:25413	chebi:59202		pmid	22230194;	;formula	C19H36O2;	;lipid_maps_instance	LMFA01030886
chebi:129798				1-[(8S,9S,10R)-10-(hydroxymethyl)-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone		UOXJBICYQMZMNX-VJBWXMMDSA-N	C23H28N2O2	364.481	CC(=O)N1CCCCN2[C@H](C1)[C@@H]([C@@H]2CO)C3=CC=C(C=C3)C4=CC=CC=C4	InChI=1S/C23H28N2O2/c1-17(27)24-13-5-6-14-25-21(15-24)23(22(25)16-26)20-11-9-19(10-12-20)18-7-3-2-4-8-18/h2-4,7-12,21-23,26H,5-6,13-16H2,1H3/t21-,22+,23+/m1/s1				lincs	LSM-41349;	;formula	C23H28N2O2
chebi:16123		chebi:20748	chebi:12225	chebi:2228		6-oxocineole		CCBAAZXPXFYPBE-OIBJUYFYSA-N	(1R,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one	168.23284	CC1(C)O[C@]2(C)CC[C@H]1CC2=O	(-)-1,3,3-Trimethyl-2-oxabicyclo(2.2.1)octan-6-one	InChI=1S/C10H16O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1	C10H16O2	(R)-1,3,3-Trimethyl-2-oxabicyclo(2.2.2)octan-6-one	(1R,4S)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-6-one	6-Oxocineole		chebi:23243		cas	70222-88-7;	;beilstein	81893;	;kegg	C00848;	;formula	C10H16O2
chebi:27976		chebi:1271	chebi:19772		prop-2-ynal		O=CC#C	C3H2O	Propiolaldehyde	InChI=1S/C3H2O/c1-2-3-4/h1,3H	Formylacetylene	54.04738	2-Propyn-1-al	prop-2-ynal	Propargylaldehyde	IJNJLGFTSIAHEA-UHFFFAOYSA-N	Propioaldehyde		chebi:51720	chebi:73477		cas	624-67-9;	;beilstein	1098318;	;kegg	C05985;	;formula	C3H2O
chebi:123570				N-[(2S,3S,6S)-6-[2-(ethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]cyclopropanecarboxamide		CCNC(=O)C[C@@H]1CC[C@@H]([C@H](O1)CO)NC(=O)C2CC2	BTMFLGLOUFNMEW-SDDRHHMPSA-N	284.352	InChI=1S/C14H24N2O4/c1-2-15-13(18)7-10-5-6-11(12(8-17)20-10)16-14(19)9-3-4-9/h9-12,17H,2-8H2,1H3,(H,15,18)(H,16,19)/t10-,11-,12+/m0/s1	C14H24N2O4				lincs	LSM-35012;	;formula	C14H24N2O4
chebi:131046				[(3aR,4R,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-oxanyl)methanone		MWKSBEGZIHONLC-WTIAFYNJSA-N	410.482	C24H27FN2O3	InChI=1S/C24H27FN2O3/c25-18-3-1-2-16(12-18)17-4-5-21-20(13-17)23-19(22(14-28)26-21)6-9-27(23)24(29)15-7-10-30-11-8-15/h1-5,12-13,15,19,22-23,26,28H,6-11,14H2/t19-,22+,23-/m1/s1	C1CN([C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC(=CC=C4)F)CO)C(=O)C5CCOCC5				lincs	LSM-42594;	;formula	C24H27FN2O3
chebi:7799				oseltamivir phosphate		Oseltamivir phosphate	PGZUMBJQJWIWGJ-ONAKXNSWSA-N	OP(O)(O)=O.CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1	Tamiflu	Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate phosphate (1:1)	C16H28N2O4.H3O4P	InChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);(H3,1,2,3,4)/t13-,14+,15+;/m0./s1	410.39970	(3R-(3alpha,4beta,5alpha))-Ethyl 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate phosphate (1:1)	C16H31N2O8P	ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate phosphate				beilstein	8101020;	;drugbank	DB00198;	;kegg	C08093	D00900;	;formula	C16H31N2O8P	C16H28N2O4.H3O4P;	;cas	204255-11-8
chebi:40208				(2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)acetic acid		415.39522	YNVYTCBBBGXDHW-NCBDHNCWSA-N	(2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)ethanoic acid	[2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID	InChI=1S/C17H25N3O9/c18-10(5-8-1-3-9(22)4-2-8)15(25)19-12(16(26)27)13-14(24)17(28,7-21)11(23)6-20(13)29/h1-4,10-14,21-24,28-29H,5-7,18H2,(H,19,25)(H,26,27)/t10-,11-,12-,13-,14-,17-/m0/s1	C17H25N3O9	[H]ON1C([H])([H])[C@]([H])(O[H])[C@@](O[H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]1([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])c1c([H])c([H])c(O[H])c([H])c1[H])C(=O)O[H]				pdbechem	629;	;formula	C17H25N3O9
chebi:103430				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		610.785	JEEWDARUSPNTGW-GURVGDRESA-N	InChI=1S/C34H50N4O6/c1-23(2)35-34(42)37(6)21-31-24(3)20-38(25(4)22-39)33(41)29-19-28(36-32(40)18-27-13-8-7-9-14-27)15-16-30(29)44-26(5)12-10-11-17-43-31/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H,35,42)(H,36,40)/t24-,25+,26-,31+/m0/s1	C34H50N4O6	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14774;	;formula	C34H50N4O6
chebi:81911				dimethachlor		255.74100	C13H18ClNO2	SCCDDNKJYDZXMM-UHFFFAOYSA-N	2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide	InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3	COCCN(C(=O)CCl)c1c(C)cccc1C		chebi:25698		pesticides	dimethachlor;	;kegg	C18718;	;formula	C13H18ClNO2;	;cas	50563-36-5;	;pmid	22961490	23374295	20632088;	;reaxys	2982991
chebi:58521				trans-3-enoyl-CoA(4-)		C25H35N7O17P3SR	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C\\[*]	830.56800	(3E)-enoyl-CoA		chebi:58342		formula	C25H35N7O17P3SR
chebi:105309				N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3-pyridinecarboxamide		HWBUIQQZXQVJLQ-UHFFFAOYSA-N	C9H5F3N4OS	274.224	InChI=1S/C9H5F3N4OS/c10-9(11,12)7-15-16-8(18-7)14-6(17)5-2-1-3-13-4-5/h1-4H,(H,14,16,17)	C1=CC(=CN=C1)C(=O)NC2=NN=C(S2)C(F)(F)F		chebi:25529		lincs	LSM-16672;	;formula	C9H5F3N4OS
chebi:124197				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	TULYPDHKYFINOR-MHPIHPPYSA-N	InChI=1S/C27H36N4O4/c1-18-14-31(19(2)17-32)26(33)13-22-12-23(29-27(34)21-4-5-21)6-7-24(22)35-25(18)16-30(3)15-20-8-10-28-11-9-20/h6-12,18-19,21,25,32H,4-5,13-17H2,1-3H3,(H,29,34)/t18-,19-,25-/m0/s1	480.600	C27H36N4O4				lincs	LSM-35639;	;formula	C27H36N4O4
chebi:97237				LSM-8616		476.500	CCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)F)[C@H]1N2C(=O)C5=CC=CC=N5)CO	SQYOPUXXKNICGN-XSEFMFLKSA-N	InChI=1S/C26H25FN4O4/c1-2-28-24(33)22-18(14-32)21-13-30-20(23(22)31(21)26(35)19-5-3-4-12-29-19)11-10-17(25(30)34)15-6-8-16(27)9-7-15/h3-12,18,21-23,32H,2,13-14H2,1H3,(H,28,33)/t18-,21-,22+,23+/m0/s1	C26H25FN4O4				lincs	LSM-8616;	;formula	C26H25FN4O4
chebi:107409				9,10-dioxo-1-anthracenecarboxylic acid [2-(2,3-dimethylanilino)-2-oxoethyl] ester		CC1=C(C(=CC=C1)NC(=O)COC(=O)C2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O)C	InChI=1S/C25H19NO5/c1-14-7-5-12-20(15(14)2)26-21(27)13-31-25(30)19-11-6-10-18-22(19)24(29)17-9-4-3-8-16(17)23(18)28/h3-12H,13H2,1-2H3,(H,26,27)	C25H19NO5	VRAKKOVOEZOSBS-UHFFFAOYSA-N	413.423		chebi:22580		lincs	LSM-18763;	;formula	C25H19NO5
chebi:6604				lysergic acid		ZAGRKAFMISFKIO-QMTHXVAHSA-N	268.31052	C16H16N2O2	(8R)-9,10-didehydro-6-methylergoline-8-carboxylic acid	Lysergic acid	[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(O)=O)c34	InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1	(8beta)-9,10-didehydro-6-methylergoline-8-carboxylic acid				beilstein	90713;	;kegg	C07541;	;formula	C16H16N2O2;	;cas	82-58-6;	;reaxys	90713;	;knapsack	C00011201
chebi:107840				2,4-dichloro-5-(diethylsulfamoyl)-N-(1,3,4-thiadiazol-2-yl)benzamide		C13H14Cl2N4O3S2	InChI=1S/C13H14Cl2N4O3S2/c1-3-19(4-2)24(21,22)11-5-8(9(14)6-10(11)15)12(20)17-13-18-16-7-23-13/h5-7H,3-4H2,1-2H3,(H,17,18,20)	409.314	CCN(CC)S(=O)(=O)C1=C(C=C(C(=C1)C(=O)NC2=NN=CS2)Cl)Cl	NMMDWWLKNRDWES-UHFFFAOYSA-N		chebi:35358		lincs	LSM-19217;	;formula	C13H14Cl2N4O3S2
chebi:29529				Avermectin A2a aglycone		CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(C)\\[C@@H](O)[C@@H](C)\\C=C\\C=C4/CO[C@@H]5[C@H](OC)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C	616.783	InChI=1S/C35H52O9/c1-8-19(2)30-23(6)28(36)17-34(44-30)16-26-15-25(43-34)13-12-21(4)29(37)20(3)10-9-11-24-18-41-32-31(40-7)22(5)14-27(33(38)42-26)35(24,32)39/h9-12,14,19-20,23,25-32,36-37,39H,8,13,15-18H2,1-7H3/b10-9+,21-12+,24-11+/t19?,20-,23-,25+,26-,27-,28-,29-,30+,31+,32+,34-,35+/m0/s1	C35H52O9	Avermectin A2a aglycone	LYBOOCMZYUURMK-IYDKXMBSSA-N				kegg	C11972;	;formula	C35H52O9
chebi:30842		chebi:43846	chebi:25793	chebi:7850		oxomalonic acid		ALPHA-KETOMALONIC ACID	Oxomalonic acid	118.04498	C3H2O5	InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)	OC(=O)C(=O)C(O)=O	Mesoxalic acid	Ketomalonic acid	oxopropanedioic acid	XEEVLJKYYUVTRC-UHFFFAOYSA-N		chebi:36145		cas	473-90-5;	;pdbechem	MAK;	;kegg	C00830;	;formula	C3H2O5;	;gmelin	482034;	;beilstein	1754123;	;drugbank	DB03589
chebi:32209				tetracenomycin X		C24H20O11	InChI=1S/C24H20O11/c1-9-15-10(7-12(32-2)16(9)22(30)34-4)6-11-17(18(15)26)21(29)24(35-5)14(25)8-13(33-3)20(28)23(24,31)19(11)27/h6-8,26,31H,1-5H3/t23-,24-/m1/s1	COC(=O)c1c(OC)cc2cc3C(=O)[C@@]4(O)C(=O)C(OC)=CC(=O)[C@@]4(OC)C(=O)c3c(O)c2c1C	methyl (6aR,10aR)-6a,12-dihydroxy-3,8,10a-trimethoxy-1-methyl-6,7,10,11-tetraoxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate	484.40900	CCDBRFCICQZPPE-DNQXCXABSA-N	Tetracenomycin X		chebi:25248		cas	121245-07-6;	;kegg	C12380;	;formula	C24H20O11
chebi:125809				N-[[(2S,3S,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		InChI=1S/C21H31N3O4/c1-3-19(26)24-17(21(18(24)15-25)16-7-5-4-6-8-16)13-22(2)20(27)14-23-9-11-28-12-10-23/h4-8,17-18,21,25H,3,9-15H2,1-2H3/t17-,18-,21+/m1/s1	389.489	YJKTZHWVYVUUOR-OPYAIIAOSA-N	C21H31N3O4	CCC(=O)N1[C@@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C)C(=O)CN3CCOCC3				lincs	LSM-37377;	;formula	C21H31N3O4
chebi:16398		chebi:4254	chebi:42196	chebi:42146	chebi:45990	chebi:42224	chebi:45935	chebi:13027	chebi:21107		D-threonine		DTH	C4H9NO3	D-threonine	119.11920	D-THREONINE	D-Threonin	AYFVYJQAPQTCCC-STHAYSLISA-N	InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1	(2R,3S)-2-amino-3-hydroxybutanoic acid	D-2-Amino-3-hydroxybutyric acid	C[C@H](O)[C@@H](N)C(O)=O	D-Threonine		chebi:16733	chebi:26986		pdbechem	DTH;	;kegg	C00820;	;formula	C4H9NO3;	;cas	632-20-2;	;ecmdb	ECMDB21519;	;pmid	17081141	22176976	15375647;	;beilstein	4656043	1721643;	;hmdb	HMDB13775;	;ymdb	YMDB00802;	;gmelin	874136;	;drugbank	DB03700;	;reaxys	1721643
chebi:8590				Protogracillin		C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	GMCGZPQYTRHQRU-DKWQWWTLSA-N	Protogracillin	1065.201	C51H84O23	InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1				cas	54848-30-5;	;kegg	C08908;	;knapsack	C00003586;	;formula	C51H84O23
chebi:96795				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-2-naphthalenesulfonamide		QVHCTLOUCAXGOY-FHAGJXEFSA-N	C26H35N5O5S	529.654	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC4=CC=CC=C4C=C3)N=N2)[C@H](C)CO	InChI=1S/C26H35N5O5S/c1-19-14-31(20(2)17-32)26(33)9-6-12-30-15-23(27-28-30)18-36-25(19)16-29(3)37(34,35)24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13,15,19-20,25,32H,6,9,12,14,16-18H2,1-3H3/t19-,20-,25+/m1/s1				lincs	LSM-8174;	;formula	C26H35N5O5S
chebi:37908				(S)-nadifloxacin		360.37952	C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O	C19H21FN2O4	InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)/t10-/m0/s1	JYJTVFIEFKZWCJ-JTQLQIEISA-N	(5S)-9-fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid		chebi:31889		beilstein	7084299;	;formula	C19H21FN2O4
chebi:8228				pioglitazone		C19H20N2O3S	InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)	Pioglitazone	pioglitazona	(+-)-5-((4-(2-(5-ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-2,4-thiazolidinedione	5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione	HYAFETHFCAUJAY-UHFFFAOYSA-N	pioglitazone	356.43978	CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1	pioglitazonum		chebi:35618		wikipedia	Pioglitazone;	;cas	111025-46-8;	;lincs	LSM-1592;	;kegg	D08378	C07675;	;hmdb	HMDB15264;	;formula	C19H20N2O3S;	;patent	US4687777	EP193256;	;beilstein	3595485;	;drugbank	DB01132;	;pmid	20797618;	;reaxys	3595485
chebi:109153				1-(1-tert-butyl-5-tetrazolyl)-N-[(4-fluorophenyl)methyl]-N-(2-furanylmethyl)-1-[4-(trifluoromethyl)phenyl]methanamine		InChI=1S/C25H25F4N5O/c1-24(2,3)34-23(30-31-32-34)22(18-8-10-19(11-9-18)25(27,28)29)33(16-21-5-4-14-35-21)15-17-6-12-20(26)13-7-17/h4-14,22H,15-16H2,1-3H3	487.493	C25H25F4N5O	YNHWSBATNPTUPW-UHFFFAOYSA-N	CC(C)(C)N1C(=NN=N1)C(C2=CC=C(C=C2)C(F)(F)F)N(CC3=CC=C(C=C3)F)CC4=CC=CO4				lincs	LSM-20550;	;formula	C25H25F4N5O
chebi:115891				N-[(5S,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C23H35N3O5	InChI=1S/C23H35N3O5/c1-7-8-22(28)24-18-9-10-19-20(11-18)31-14-16(3)26(17(4)27)12-15(2)21(30-6)13-25(5)23(19)29/h9-11,15-16,21H,7-8,12-14H2,1-6H3,(H,24,28)/t15-,16-,21-/m1/s1	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C	HCBZRBWAINIAIP-WHSLLNHNSA-N	433.542		chebi:24995		lincs	LSM-27348;	;formula	C23H35N3O5
chebi:41304				6-O-benzyl-2'-deoxyguanosine 5'-monophosphate		6-O-benzyldeoxyguanylic acid	C17H20N5O7P	QWBOXDSUUMFHFW-YNEHKIRRSA-N	InChI=1S/C17H20N5O7P/c18-17-20-15-14(16(21-17)27-7-10-4-2-1-3-5-10)19-9-22(15)13-6-11(23)12(29-13)8-28-30(24,25)26/h1-5,9,11-13,23H,6-8H2,(H2,18,20,21)(H2,24,25,26)/t11-,12+,13+/m0/s1	Nc1nc(OCc2ccccc2)c2ncn([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c2n1	437.34380	{(2R,3S,5R)-5-[2-amino-6-(benzyloxy)-9H-purin-9-yl]-3-hydroxytetrahydrofuran-2-yl}methyl dihydrogen phosphate		chebi:36993		pdbechem	BZG;	;formula	C17H20N5O7P
chebi:84388				2-hydroxyhexacosenoate		C26H49O3	OC([*])C([O-])=O	2-OH-C26:1(1-)	2-hydroxyhexacosenoate	409.6655		chebi:131870	chebi:76176	chebi:58950		formula	C26H49O3
chebi:86580				4-acetoxycinnamic acid		BYHBHNKBISXCEP-QPJJXVBHSA-N	206.19470	(2E)-3-[4-(acetyloxy)phenyl]prop-2-enoic acid	InChI=1S/C11H10O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-7H,1H3,(H,13,14)/b7-4+	acetylated coumaric acid	CC(=O)Oc1ccc(\\C=C\\C(O)=O)cc1	C11H10O4		chebi:47622	chebi:23252		reaxys	2806111;	;formula	C11H10O4
chebi:120780				4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione		368.445	C1CC(=CC2=CC=CC=C2F)C3=C(C1)C(NC(=S)N3)C4=CC=CC=C4F	InChI=1S/C21H18F2N2S/c22-17-10-3-1-6-13(17)12-14-7-5-9-16-19(14)24-21(26)25-20(16)15-8-2-4-11-18(15)23/h1-4,6,8,10-12,20H,5,7,9H2,(H2,24,25,26)	YOEKQKPKLQYUDG-UHFFFAOYSA-N	C21H18F2N2S				lincs	LSM-32222;	;formula	C21H18F2N2S
chebi:9723				Trilobine		562.656	Trilobine	COc1ccc2C[C@@H]3N(C)CCc4cc5Oc6c(OC)cc7CCN[C@@H](Cc8ccc(Oc1c2)cc8)c7c6Oc5cc34	InChI=1S/C35H34N2O5/c1-37-13-11-22-17-30-31-19-25(22)27(37)15-21-6-9-28(38-2)29(16-21)40-24-7-4-20(5-8-24)14-26-33-23(10-12-36-26)18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,26-27,36H,10-15H2,1-3H3/t26-,27-/m0/s1	C35H34N2O5	XZAXGQMTBGFTFE-SVBPBHIXSA-N				cas	6138-73-4;	;kegg	C09669;	;knapsack	C00001926;	;formula	C35H34N2O5
chebi:57954				3-cyano-L-alaninate		(2S)-2-amino-3-cyanopropanoate	InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/p-1/t3-/m0/s1	3-cyano-L-alaninate anion	3-cyano-L-alaninate(1-)	3-cyano-L-alaninate	BXRLWGXPSRYJDZ-VKHMYHEASA-M	C4H5N2O2	N[C@@H](CC#N)C([O-])=O	113.09520		chebi:59814	chebi:66934		metacyc	CPD-603;	;formula	C4H5N2O2
chebi:83134				5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide		InChI=1S/C18H24FN3O/c1-11(2)10-12(3)14-8-6-7-9-15(14)20-18(23)16-13(4)21-22(5)17(16)19/h6-9,11-12H,10H2,1-5H3,(H,20,23)	GOFJDXZZHFNFLV-UHFFFAOYSA-N	5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]-1H-pyrazole-4-carboxamide	317.40110	C18H24FN3O	CC(C)CC(C)c1ccccc1NC(=O)c1c(C)nn(C)c1F				formula	C18H24FN3O
chebi:117796				1-cyclohexyl-3-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C35H53N5O5	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	623.827	NGSMHOKAGHIENU-CDNUTCOBSA-N	InChI=1S/C35H53N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,41H,5-12,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26-,27-,33+/m1/s1		chebi:24995		lincs	LSM-29245;	;formula	C35H53N5O5
chebi:99330				N-[(2R,3S,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-pyridinecarboxamide		UGRHUCUWEJLITN-JYJNAYRXSA-N	345.394	C18H23N3O4	InChI=1S/C18H23N3O4/c22-11-16-15(21-18(24)13-5-7-19-8-6-13)4-3-14(25-16)9-17(23)20-10-12-1-2-12/h3-8,12,14-16,22H,1-2,9-11H2,(H,20,23)(H,21,24)/t14-,15-,16-/m0/s1	C1CC1CNC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CC=NC=C3		chebi:25529		lincs	LSM-10709;	;formula	C18H23N3O4
chebi:117359				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		C24H35N3O6	InChI=1S/C24H35N3O6/c1-31-15-23(30)26-16-5-6-20-18(11-16)19-12-17(32-21(14-28)24(19)33-20)13-22(29)25-7-10-27-8-3-2-4-9-27/h5-6,11,17,19,21,24,28H,2-4,7-10,12-15H2,1H3,(H,25,29)(H,26,30)/t17-,19+,21+,24-/m1/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCCN4CCCCC4	NDUFHUOGHUIKBH-OFYLTFBOSA-N	461.552				lincs	LSM-28808;	;formula	C24H35N3O6
chebi:3162				bowdichione		298.24700	COC1=CC(=O)C(=CC1=O)c1coc2cc(O)ccc2c1=O	Bowdichione	2-(7-hydroxy-4-oxo-4H-chromen-3-yl)-5-methoxybenzo-1,4-quinone	C16H10O6	GCAIEHBYLQNGAF-UHFFFAOYSA-N	InChI=1S/C16H10O6/c1-21-15-6-12(18)10(5-13(15)19)11-7-22-14-4-8(17)2-3-9(14)16(11)20/h2-7,17H,1H3		chebi:38756	chebi:50278	chebi:132124	chebi:38755		beilstein	1656717;	;kegg	C10202;	;formula	C16H10O6;	;cas	53774-75-7;	;pmid	19928832	9525107;	;knapsack	C00002511;	;reaxys	1656717
chebi:116935				N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(4-methylphenyl)-2-oxolanecarboxamide		CC1=CC=C(C=C1)N(CC2=CC3=C(C=CC(=C3)OC)NC2=O)C(=O)C4CCCO4	DRLFLUODRXODNK-UHFFFAOYSA-N	C23H24N2O4	InChI=1S/C23H24N2O4/c1-15-5-7-18(8-6-15)25(23(27)21-4-3-11-29-21)14-17-12-16-13-19(28-2)9-10-20(16)24-22(17)26/h5-10,12-13,21H,3-4,11,14H2,1-2H3,(H,24,26)	392.449				lincs	LSM-28384;	;formula	C23H24N2O4
chebi:92565				N-(1-naphthalenyl)-5-pyridin-4-yl-1,3,4-thiadiazol-2-amine		304.371	FNNACNWDEVQPDH-UHFFFAOYSA-N	C17H12N4S	C1=CC=C2C(=C1)C=CC=C2NC3=NN=C(S3)C4=CC=NC=C4	InChI=1S/C17H12N4S/c1-2-6-14-12(4-1)5-3-7-15(14)19-17-21-20-16(22-17)13-8-10-18-11-9-13/h1-11H,(H,19,21)				lincs	LSM-2708;	;formula	C17H12N4S
chebi:57388				oxalyl-CoA(5-)		QVXMZFTWJVBUHP-IBOSZNHHSA-I	C23H31N7O19P3S	oxalyl-coenzyme A(5-)	oxalyl-CoA	InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/p-5/t11-,14-,15-,16+,20-/m1/s1	oxalyl-CoA pentaanion	834.51400	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C([O-])=O				formula	C23H31N7O19P3S
chebi:24112				fructuronate		fructuronate	C6H9O7		chebi:33901		formula	C6H9O7
chebi:103468				1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C35H47N5O5	617.780	LMYACBAJSFEPOG-CYNXIGLJSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	InChI=1S/C35H47N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,41H,8-10,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26+,27-,33+/m1/s1		chebi:24995		lincs	LSM-14812;	;formula	C35H47N5O5
chebi:78191				2-lysophosphatidylcholine		C9H19NO7PR	C[N+](C)(C)CCOP([O-])(=O)OCC(O)COC([*])=O	1-acylglycero-3-phosphocholine		chebi:60479		formula	C9H19NO7PR
chebi:71611				cyclo(L-tyrosyl-L-phenylalanyl)		(3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dione	310.34710	C18H18N2O3	InChI=1S/C18H18N2O3/c21-14-8-6-13(7-9-14)11-16-18(23)19-15(17(22)20-16)10-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11H2,(H,19,23)(H,20,22)/t15-,16-/m0/s1	cyclo(L-phenylalanyl-L-tyrosyl)	GRWVBLRIPRGGPD-HOTGVXAUSA-N	cYF	Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1	cyclo(L-Phe-L-Tyr)	cyclo(TyrPhe)	cyclo(L-Tyr-L-Phe)	cyclo(Phe-Tyr)		chebi:65061		pmid	19430487;	;formula	C18H18N2O3;	;reaxys	92718
chebi:91881				N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide		284.354	CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2	BGDKAVGWHJFAGW-UHFFFAOYSA-N	InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3	C17H20N2O2		chebi:22160		lincs	LSM-1814;	;formula	C17H20N2O2
chebi:75256				1-O-(alk-1-enyl)-2-stearoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-O-(alk-1-enyl)-2-octadecanoyl-sn-glycero-3-phosphoethanolamine	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC=C[*])COP([O-])(=O)OCC[NH3+]	C25H49NO7PR	1-O-(alk-1-enyl)-2-octadecanoyl-sn-phosphatidylethanolamine zwitterion	1-O-(alk-1-enyl)-2-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion		chebi:60260		formula	C25H49NO7PR
chebi:128888				(2R)-2-[(4R,5S)-8-(1-cyclopentenyl)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C27H36N2O4S/c1-20-16-29(21(2)19-30)34(31,32)27-14-13-24(23-11-7-8-12-23)15-25(27)33-26(20)18-28(3)17-22-9-5-4-6-10-22/h4-6,9-11,13-15,20-21,26,30H,7-8,12,16-19H2,1-3H3/t20-,21-,26-/m1/s1	484.653	FHRVLXHWRIRKLN-IPVFLDMMSA-N	C27H36N2O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO				lincs	LSM-40440;	;formula	C27H36N2O4S
chebi:92287				N-(1H-benzimidazol-2-yl)carbamic acid ethyl ester		CCOC(=O)NC1=NC2=CC=CC=C2N1	OKOVSTKGUBOSTB-UHFFFAOYSA-N	InChI=1S/C10H11N3O2/c1-2-15-10(14)13-9-11-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3,(H2,11,12,13,14)	205.214	C10H11N3O2		chebi:23003		lincs	LSM-2346;	;formula	C10H11N3O2
chebi:45094				3-cyclohexyl-1-[2-(methyl\{[(3R)-1-methylpiperidin-3-yl]methyl\}amino)-2-oxoethyl]-2-phenyl-1H-indole-6-carboxylic acid		InChI=1S/C31H39N3O3/c1-32-17-9-10-22(19-32)20-33(2)28(35)21-34-27-18-25(31(36)37)15-16-26(27)29(23-11-5-3-6-12-23)30(34)24-13-7-4-8-14-24/h4,7-8,13-16,18,22-23H,3,5-6,9-12,17,19-21H2,1-2H3,(H,36,37)/t22-/m1/s1	[H]OC(=O)c1c([H])c([H])c2c(c(-c3c([H])c([H])c([H])c([H])c3[H])n(c2c1[H])C([H])([H])C(=O)N(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	AWVLDLUQVKNAMT-JOCHJYFZSA-N	3-cyclohexyl-1-[2-(methyl{[(3R)-1-methylpiperidin-3-yl]methyl}amino)-2-oxoethyl]-2-phenyl-1H-indole-6-carboxylic acid	3-CYCLOHEXYL-1-(2-{METHYL[(1-METHYLPIPERIDIN-3-YL)METHYL]AMINO}-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID	C31H39N3O3	501.65978		chebi:38610		pdbechem	POO;	;formula	C31H39N3O3
chebi:89662				DG(20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/0:0)		DAG(20:4/18:1)	UOOVTLWGFPLTTE-CNEYRVONSA-N	DG(38:5)	DAG(38:5)	642.993	DG(20:4/18:1)	DAG(20:4n3/18:1n7)	Diacylglycerol	Diglyceride	(2S)-3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	1-Eicsoatetraenoyl-2-vaccenoyl-sn-glycerol	Diacylglycerol(20:4/18:1)	Diacylglycerol(20:4n3/18:1n7)	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])O	Diacylglycerol(38:5)	Diacylglycerol(20:4w3/18:1w7)	1-Eicsoic acid	DG(20:4n3/18:1n7)	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,22-23,39,42H,3-4,6,8-10,12,15,18,20-21,24-38H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,23-22-/t39-/m0/s1	C41H70O5	DAG(20:4w3/18:1w7)	1-Eicsoate	DG(20:4w3/18:1w7)		chebi:18035		hmdb	HMDB07536;	;pmid	20671299;	;formula	C41H70O5
chebi:3065				Berberastine		COc1ccc2cc3-c4cc5OCOc5cc4C(O)C[n+]3cc2c1OC	352.361	C20H18NO5	InChI=1S/C20H18NO5/c1-23-17-4-3-11-5-15-12-6-18-19(26-10-25-18)7-13(12)16(22)9-21(15)8-14(11)20(17)24-2/h3-8,16,22H,9-10H2,1-2H3/q+1	Berberastine	VFCGRXCCUHLLIP-UHFFFAOYSA-N				cas	2435-73-6;	;kegg	C09360;	;knapsack	C00001818;	;formula	C20H18NO5
chebi:99278				N-[(2R,4aR,12aR)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-thiophenecarboxamide		DZYZVJKKUJSUJU-PFATUAPWSA-N	InChI=1S/C29H31N3O6S/c1-32-23-10-9-21(15-27(33)30-16-18-5-3-6-20(13-18)36-2)38-25(23)17-37-24-11-8-19(14-22(24)29(32)35)31-28(34)26-7-4-12-39-26/h3-8,11-14,21,23,25H,9-10,15-17H2,1-2H3,(H,30,33)(H,31,34)/t21-,23-,25+/m1/s1	549.640	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CS4)CC(=O)NCC5=CC(=CC=C5)OC	C29H31N3O6S				lincs	LSM-10657;	;formula	C29H31N3O6S
chebi:16346		chebi:18726	chebi:370	chebi:11025		(S)-1-phenylethanol		(S)-alpha-methylbenzenemethanol	(S)-1-Phenylethanol	(S)-1-Phenethyl alcohol	WAPNOHKVXSQRPX-ZETCQYMHSA-N	122.16440	InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1	C[C@H](O)c1ccccc1	C8H10O	(S)-1-phenylethanol	(1S)-1-phenylethanol		chebi:669		beilstein	2039797;	;pdbechem	SS1;	;kegg	C11348;	;formula	C8H10O;	;gmelin	26803;	;um-bbd_compid	c0266;	;cas	1445-91-6;	;reaxys	2039797
chebi:91983				(17S)-17-[2-[4-[2,6-bis(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperazinyl]-1-oxoethyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one		CC12CC=C3C(C1CC[C@@H]2C(=O)CN4CCN(CC4)C5=NC(=NC(=C5)N6CCCC6)N7CCCC7)CCC8=CC(=O)C=CC83C	C37H50N6O2	610.833	InChI=1S/C37H50N6O2/c1-36-13-11-27(44)23-26(36)7-8-28-29-9-10-31(37(29,2)14-12-30(28)36)32(45)25-40-19-21-42(22-20-40)34-24-33(41-15-3-4-16-41)38-35(39-34)43-17-5-6-18-43/h11-13,23-24,28-29,31H,3-10,14-22,25H2,1-2H3/t28?,29?,31-,36?,37?/m1/s1	LBGLGTAQLROFTM-PAHCNOFYSA-N				lincs	LSM-1946;	;formula	C37H50N6O2
chebi:75025				Ins-1-P-6-Man-1-2-Ins-1-P-Cer C 44:0(2-)		C62H120NO26P2	M(IP)2C-C 44:0(2-)	Inositol-P-mannose-inositol-P-ceramide C 44:0(2-)	O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)C(O)[*]		chebi:75023		formula	C62H120NO26P2
chebi:129306				1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-2-yl]-2-methoxyethanone		XWXBNJNOOSAFDW-DYEKYZERSA-N	C14H18N2O3	COCC(=O)N1[C@@H]2CNC3=CC=CC=C3[C@@H]2[C@@H]1CO	InChI=1S/C14H18N2O3/c1-19-8-13(18)16-11-6-15-10-5-3-2-4-9(10)14(11)12(16)7-17/h2-5,11-12,14-15,17H,6-8H2,1H3/t11-,12+,14+/m1/s1	262.305				lincs	LSM-40857;	;formula	C14H18N2O3
chebi:130422				(6S,7S,8S)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		467.509	TZMUHRKRDKHYRQ-OYRHQHFDSA-N	C26H27F2N3O3	CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F	InChI=1S/C26H27F2N3O3/c1-16(2)4-3-5-17-6-8-18(9-7-17)25-22-13-30(14-24(33)31(22)23(25)15-32)26(34)29-21-12-19(27)10-11-20(21)28/h6-12,16,22-23,25,32H,4,13-15H2,1-2H3,(H,29,34)/t22-,23-,25+/m1/s1				lincs	LSM-41971;	;formula	C26H27F2N3O3
chebi:50834				cadmium selenide		[Se]=[Cd]	191.37100	cadmium(2+) selenide	cadmium(II) selenide	AQCDIIAORKRFCD-UHFFFAOYSA-N	InChI=1S/Cd.Se	CdSe	cadmium selenide				cas	1306-24-7;	;gmelin	13656;	;formula	CdSe
chebi:34244				2,5-Dichloro-4'-biphenylol		InChI=1S/C12H8Cl2O/c13-9-3-6-12(14)11(7-9)8-1-4-10(15)5-2-8/h1-7,15H	2,5-Dichloro-4'-biphenylol	BTORSXCJJIWNIS-UHFFFAOYSA-N	C12H8Cl2O	2',5'-Dichloro-(1,1'-biphenyl)-4-ol	Oc1ccc(cc1)-c1cc(Cl)ccc1Cl	239.098		chebi:23697		cas	53905-28-5;	;kegg	C14193;	;formula	C12H8Cl2O
chebi:65298				phosphatidylcholine 30:5		PC 30:5	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC(30:5)	GPCho(30:5)	phosphatidylcholine(30:5)	C38H66NO8P		chebi:57643		formula	C38H66NO8P
chebi:69251				(+)-conocarpan		C18H18O2	C\\C=C\\c1ccc2O[C@@H]([C@@H](C)c2c1)c1ccc(O)cc1	266.33430	GXJSAHXNLJFDPO-OFXNJDNMSA-N	4-{(2S,3S)-3-methyl-5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl}phenol	InChI=1S/C18H18O2/c1-3-4-13-5-10-17-16(11-13)12(2)18(20-17)14-6-8-15(19)9-7-14/h3-12,18-19H,1-2H3/b4-3+/t12-,18-/m0/s1				reaxys	8268058;	;formula	C18H18O2;	;pmid	21800856
chebi:95558				N-[[(2R,3S)-8-(2-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyrazinecarboxamide		YCBIAWRDDHRJGU-QQMNAOGKSA-N	493.531	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO	C26H28FN5O4	InChI=1S/C26H28FN5O4/c1-16-13-32(17(2)15-33)25(34)20-10-18(19-6-4-5-7-21(19)27)11-30-24(20)36-23(16)14-31(3)26(35)22-12-28-8-9-29-22/h4-12,16-17,23,33H,13-15H2,1-3H3/t16-,17-,23-/m0/s1				lincs	LSM-6937;	;formula	C26H28FN5O4
chebi:28282		chebi:21441	chebi:12677	chebi:7064		N-benzyloxycarbonyl-L-leucine		N(alpha)-Benzyloxycarbonyl-L-leucine	CC(C)C[C@H](NC(=O)OCc1ccccc1)C(O)=O	265.30500	InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1	N-benzyloxycarbonyl-L-leucine	Carbobenzyloxy-L-leucine	C14H19NO4	N-((Phenylmethoxy)carbonyl)-L-leucine	USPFMEKVPDBMCG-LBPRGKRZSA-N	Carbobenzoxy-L-leucine		chebi:23003		cas	2018-66-8;	;kegg	C04335;	;formula	C14H19NO4
chebi:132813				quinaldine		InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3	2-methylquinoline	C12=C(C=CC(=N1)C)C=CC=C2	C10H9N	SMUQFGGVLNAIOZ-UHFFFAOYSA-N	143.186				cas	91-63-4;	;wikipedia	Quinaldine;	;pmid	16406213;	;formula	C10H9N;	;reaxys	110309
chebi:98578				LSM-9957		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)C6=CC=CC=C6N2C)[C@@H](C)CO	598.690	C34H38N4O6	InChI=1S/C34H38N4O6/c1-21-16-38(22(2)18-39)33(40)32-31(26-11-7-8-12-27(26)37(32)4)25-10-6-5-9-23(25)19-42-30(21)17-36(3)34(41)35-24-13-14-28-29(15-24)44-20-43-28/h5-15,21-22,30,39H,16-20H2,1-4H3,(H,35,41)/t21-,22+,30+/m1/s1	KFLLAZWDLYDTFJ-DGIFUFQNSA-N		chebi:46867		lincs	LSM-9957;	;formula	C34H38N4O6
chebi:66946				4-(6-hydroxypyridin-3-yl)-4-oxobutyric acid		6-hydroxy-3-succinoylpyridine	195.17210	C9H9NO4	OC(=O)CCC(=O)c1ccc(O)nc1	OMAJIMAYOJBLJF-UHFFFAOYSA-N	4-(6-hydroxypyridin-3-yl)-4-oxobutanoic acid	InChI=1S/C9H9NO4/c11-7(2-4-9(13)14)6-1-3-8(12)10-5-6/h1,3,5H,2,4H2,(H,10,12)(H,13,14)		chebi:76224	chebi:35950		metacyc	CPD-14096;	;reaxys	170790;	;formula	C9H9NO4;	;pmid	18203859
chebi:108484				2-[1-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]thio]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one		CC1=C(SC2=C1C(=O)NC(=N2)C(C)SC3=NN=CN3C4=CC=C(C=C4)OC)C	413.519	HUKKCFAPUOUOIK-UHFFFAOYSA-N	C19H19N5O2S2	InChI=1S/C19H19N5O2S2/c1-10-11(2)27-18-15(10)17(25)21-16(22-18)12(3)28-19-23-20-9-24(19)13-5-7-14(26-4)8-6-13/h5-9,12H,1-4H3,(H,21,22,25)				lincs	LSM-19860;	;formula	C19H19N5O2S2
chebi:124971				(1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(1-oxo-2-pyridin-4-ylethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		CEPZICVICYWMMK-VWLOTQADSA-N	InChI=1S/C30H30FN5O4/c1-34-24-14-22(40-2)7-8-23(24)27-28(34)25(15-37)36(29(39)33-21-5-3-20(31)4-6-21)18-30(27)16-35(17-30)26(38)13-19-9-11-32-12-10-19/h3-12,14,25,37H,13,15-18H2,1-2H3,(H,33,39)/t25-/m0/s1	C30H30FN5O4	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)CC5=CC=NC=C5)C(=O)NC6=CC=C(C=C6)F)CO	543.590				lincs	LSM-36431;	;formula	C30H30FN5O4
chebi:92702				2-chloro-N-[3-cyano-4-[(4-methoxyphenyl)thio]phenyl]benzamide		YZMLAJBOSVHFEW-UHFFFAOYSA-N	InChI=1S/C21H15ClN2O2S/c1-26-16-7-9-17(10-8-16)27-20-11-6-15(12-14(20)13-23)24-21(25)18-4-2-3-5-19(18)22/h2-12H,1H3,(H,24,25)	394.876	COC1=CC=C(C=C1)SC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3Cl)C#N	C21H15ClN2O2S		chebi:22702		lincs	LSM-2885;	;formula	C21H15ClN2O2S
chebi:75893				quercetin 3-O-alpha-L-rhamnofuranoside		448.37690	C21H20O11	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannofuranoside	OEKUVLQNKPXSOY-RQUDOJENSA-N	InChI=1S/C21H20O11/c1-7(22)18-16(28)17(29)21(31-18)32-20-15(27)14-12(26)5-9(23)6-13(14)30-19(20)8-2-3-10(24)11(25)4-8/h2-7,16-18,21-26,28-29H,1H3/t7-,16-,17+,18-,21-/m0/s1	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl alpha-L-rhamnofuranoside	C[C@H](O)[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H]1O		chebi:75891		reaxys	1359967;	;formula	C21H20O11
chebi:38728				monocrotophos		dimethyl (1E)-1-methyl-3-(methylamino)-3-oxoprop-1-en-1-yl phosphate	C7H14NO5P	CNC(=O)\\C=C(/C)OP(=O)(OC)OC	(E)-monocrotophos	223.16356	Dimethyl (E)-3-hydroxy-N-methylcrotonamide	Phosphoric acid, dimethyl (E)-1-methyl-3-(methylamino)-3-oxo-1-propenyl ester	KRTSDMXIXPKRQR-AATRIKPKSA-N	Dimethyl (E)-1-methyl-2-(methylcarbamoyl)vinyl phosphate	Azodrin	InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+		chebi:29347		wikipedia	Monocrotophos;	;beilstein	2331934;	;kegg	C18663;	;hmdb	HMDB31805;	;formula	C7H14NO5P;	;cas	6923-22-4;	;pmid	23228476	23010531	24440807	23948368	24105069;	;reaxys	8415832
chebi:124045				N-[(3S,9S,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		IDICBOGPMQOFGC-UOJGMACNSA-N	C35H44N4O6	InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26+,32-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4	616.748		chebi:24995		lincs	LSM-35487;	;formula	C35H44N4O6
chebi:68082				ganodesterone		RMKUNHROPPZENV-IXWATKSXSA-N	C28H40O2	(22E)-ergosta-4,7,22-triene-3,6-dione	CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	408.61600	InChI=1S/C28H40O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,15-19,22-24H,9-14H2,1-6H3/b8-7+/t18-,19+,22+,23-,24-,27+,28+/m0/s1		chebi:71598	chebi:47909	chebi:36883		pmid	21428374;	;formula	C28H40O2;	;reaxys	6535306
chebi:124478				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide		InChI=1S/C31H36FN3O7S/c1-20-15-35(21(2)18-36)31(37)14-23-13-25(33-43(38,39)26-8-5-24(32)6-9-26)7-11-27(23)42-30(20)17-34(3)16-22-4-10-28-29(12-22)41-19-40-28/h4-13,20-21,30,33,36H,14-19H2,1-3H3/t20-,21+,30-/m0/s1	ZVLYFKSMWJQSMB-NOUQMAPCSA-N	613.699	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	C31H36FN3O7S		chebi:35358		lincs	LSM-35920;	;formula	C31H36FN3O7S
chebi:127615				N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-[4-(5-pyrimidinyl)phenyl]-2-azetidinyl]methyl]cyclopentanecarboxamide		InChI=1S/C21H26N4O2/c26-12-19-20(18(25-19)11-24-21(27)16-3-1-2-4-16)15-7-5-14(6-8-15)17-9-22-13-23-10-17/h5-10,13,16,18-20,25-26H,1-4,11-12H2,(H,24,27)/t18-,19-,20-/m1/s1	366.458	C21H26N4O2	OACCKIJWBOQOAA-VAMGGRTRSA-N	C1CCC(C1)C(=O)NC[C@@H]2[C@H]([C@H](N2)CO)C3=CC=C(C=C3)C4=CN=CN=C4				lincs	LSM-39172;	;formula	C21H26N4O2
chebi:66305				rhodiocyanoside A		C\\C(=C\\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N	ZMELGIPFIBWPHX-GMLQCYRESA-N	(2Z)-2-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}but-2-enenitrile	(2Z)-4-(beta-D-glucopyranosyloxy)-2-methylbut-2-enenitrile	259.25580	InChI=1S/C11H17NO6/c1-6(4-12)2-3-17-11-10(16)9(15)8(14)7(5-13)18-11/h2,7-11,13-16H,3,5H2,1H3/b6-2-/t7-,8-,9+,10-,11-/m1/s1	C11H17NO6		chebi:23436	chebi:22798	chebi:80291		patent	EP1593383;	;pmid	10077434	23079707	8945774	22385904	15122013	7586066;	;formula	C11H17NO6;	;reaxys	7377117
chebi:77328				1-palmitoyl-2-(8-epi-prostaglandin F2alpha)-sn-glycero-3-phosphocholine		1-hexadecanoyl-2-(8-epi-prostaglandin F2alphaa)-sn-glycero-3-phosphocholine	(2R)-3-(hexadecanoyloxy)-2-{[(5Z,8beta,9alpha,11alpha,13E,15S)-9,11,15-trihydroxy-1-oxoprosta-5,13-dien-1-yl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	InChI=1S/C44H82NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-24-28-43(49)53-35-38(36-55-57(51,52)54-33-32-45(3,4)5)56-44(50)29-25-21-20-23-27-39-40(42(48)34-41(39)47)31-30-37(46)26-22-9-7-2/h20,23,30-31,37-42,46-48H,6-19,21-22,24-29,32-36H2,1-5H3/b23-20-,31-30+/t37-,38+,39-,40+,41-,42+/m0/s1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1\\C=C\\[C@@H](O)CCCCC	1-O-hexadecanoyl-2-(8-epi-prostaglandin F2alpha)-sn-glycero-3-phosphocholine	NJHGFFOICHJLQM-JFFHRZTPSA-N	C44H82NO11P	832.09570		chebi:57643		pmid	16371369;	;formula	C44H82NO11P
chebi:98482				LSM-9861		IOQJCBWFRPGQBJ-FSGGQHMVSA-N	587.710	InChI=1S/C33H41N5O5/c1-23-19-38(24(2)21-39)32(40)29-11-7-6-10-28(29)27-9-5-4-8-25(27)22-43-30(23)20-36(3)33(41)35-26-12-13-34-31(18-26)37-14-16-42-17-15-37/h4-13,18,23-24,30,39H,14-17,19-22H2,1-3H3,(H,34,35,41)/t23-,24+,30-/m1/s1	C33H41N5O5	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC(=NC=C4)N5CCOCC5)[C@@H](C)CO		chebi:23665		lincs	LSM-9861;	;formula	C33H41N5O5
chebi:28687		chebi:19361	chebi:922		2,4-dioxotetrahydropyrimidine D-ribonucleotide		2,4-Dioxotetrahydropyrimidine D-ribonucleotide	2,4-dioxotetrahydropyrimidine D-ribonucleotide	C9H15N2O9P		chebi:39457		kegg	C04639;	;formula	C9H15N2O9P
chebi:33258				triacylamine		62.00490	triacylamines	[*]*(=O)N(*([*])=O)*([*])=O	NO3R3				formula	NO3R3
chebi:32076				zinc pyrithione		(T-4)-bis(1-hydroxy-2(1H)-pyridinethionato-O,S)zinc	OTPSWLRZXRHDNX-UHFFFAOYSA-L	Zinc pyrithione	bis(2-pyridinethiol-1-oxide)zinc	zinc pyridinethione	Pyrithion-Zink	bis[pyridine-2-thiolato-kappaS 1(oxide-kappaO)]zinc	Pyrithione zinc	bis(2-pyridylthio)zinc 1,1'-dioxide	InChI=1S/2C5H5NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4,8H;/q;;+2/p-2	bis(1-hydroxy-2(1H)-pyridinethionato)zinc	C10H8N2O2S2Zn	317.70480	S1C2=CC=CC=N2=[O][Zn]11SC2=CC=CC=N2=[O]1				cas	13463-41-7;	;wikipedia	Pyrithione_Zinc;	;kegg	C13427	D01938;	;gmelin	470197;	;formula	C10H8N2O2S2Zn
chebi:129113				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(phenylmethyl)acetamide		492.532	PETYMTNRVWKWCT-QPXUXIHVSA-N	C26H31F3N2O4	InChI=1S/C26H31F3N2O4/c27-26(28,29)20-8-4-7-19(11-20)14-31-15-21(32)16-34-17-24-23(31)10-9-22(35-24)12-25(33)30-13-18-5-2-1-3-6-18/h1-8,11,21-24,32H,9-10,12-17H2,(H,30,33)/t21-,22+,23-,24+/m1/s1	C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC(=CC=C3)C(F)(F)F)O)O[C@@H]1CC(=O)NCC4=CC=CC=C4				lincs	LSM-40664;	;formula	C26H31F3N2O4
chebi:102740				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		InChI=1S/C28H34N2O6/c1-17(18-5-3-2-4-6-18)29-26(32)15-21-14-23-22-13-20(30-28(33)19-9-11-34-12-10-19)7-8-24(22)36-27(23)25(16-31)35-21/h2-8,13,17,19,21,23,25,27,31H,9-12,14-16H2,1H3,(H,29,32)(H,30,33)/t17-,21+,23-,25-,27+/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	ISBRQPNQXSURAN-ACIXWCJESA-N	C28H34N2O6	494.580				lincs	LSM-14086;	;formula	C28H34N2O6
chebi:66239				TMC-52B		422.47540	(2R*,3R*)-3-{[(2S)-1-({4-[(3-aminopropyl)amino]butyl}amino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}oxirane-2-carboxylic acid	NCCCNCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1OC1C(O)=O	MQQOZPYNKMAOLT-GTPINHCMSA-N	InChI=1S/C20H30N4O6/c21-8-3-10-22-9-1-2-11-23-18(26)15(12-13-4-6-14(25)7-5-13)24-19(27)16-17(30-16)20(28)29/h4-7,15-17,22,25H,1-3,8-12,21H2,(H,23,26)(H,24,27)(H,28,29)/t15-,16?,17?/m0/s1	C20H30N4O6		chebi:32955	chebi:25384		reaxys	8171475;	;formula	C20H30N4O6;	;pmid	9727388
chebi:109035				N-[1-[[anilino(sulfanylidene)methyl]amino]-2,2,2-trichloroethyl]-2-(4-ethylphenoxy)acetamide		460.807	InChI=1S/C19H20Cl3N3O2S/c1-2-13-8-10-15(11-9-13)27-12-16(26)24-17(19(20,21)22)25-18(28)23-14-6-4-3-5-7-14/h3-11,17H,2,12H2,1H3,(H,24,26)(H2,23,25,28)	C19H20Cl3N3O2S	GLMXMCCGBQKNOF-UHFFFAOYSA-N	CCC1=CC=C(C=C1)OCC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC=C2				lincs	LSM-20433;	;formula	C19H20Cl3N3O2S
chebi:52783				2-[4-(dimethylamino)styryl]-1-methylpyridinium		InChI=1S/C16H19N2/c1-17(2)15-10-7-14(8-11-15)9-12-16-6-4-5-13-18(16)3/h4-13H,1-3H3/q+1	CN(C)c1ccc(cc1)\\C=C\\c1cccc[n+]1C	C16H19N2	HJWUQHBYOGZTTM-UHFFFAOYSA-N	2-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-1-methylpyridinium	239.33550		chebi:32876		beilstein	3908606;	;formula	C16H19N2
chebi:130054				1,3-benzodioxol-5-yl-[(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		489.564	LTJLBXWGPUFOHD-QFIPXVFZSA-N	C28H31N3O5	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)C5=CC6=C(C=C5)OCO6)CC7CC7)CO	InChI=1S/C28H31N3O5/c1-29-21-10-19(34-2)6-7-20(21)25-26(29)22(12-32)30(11-17-3-4-17)13-28(25)14-31(15-28)27(33)18-5-8-23-24(9-18)36-16-35-23/h5-10,17,22,32H,3-4,11-16H2,1-2H3/t22-/m0/s1				lincs	LSM-41605;	;formula	C28H31N3O5
chebi:104741				1-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		598.750	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CC4	InChI=1S/C33H47FN4O5/c1-22-18-38(23(2)21-39)32(40)29-17-28(36-33(41)35-27-12-10-26(34)11-13-27)14-15-30(29)43-24(3)7-5-6-16-42-31(22)20-37(4)19-25-8-9-25/h10-15,17,22-25,31,39H,5-9,16,18-21H2,1-4H3,(H2,35,36,41)/t22-,23+,24-,31+/m0/s1	STYUMYTXFXXJJW-PHSVBEEISA-N	C33H47FN4O5		chebi:24995		lincs	LSM-16104;	;formula	C33H47FN4O5
chebi:76560				(2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA		1192.23600	(2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-coenzyme A	InChI=1S/C51H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h8-9,11-12,14-15,17-18,30-31,38-40,44-46,50,61-62H,4-7,10,13,16,19-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/b9-8-,12-11-,15-14-,18-17-,31-30+/t40-,44-,45-,46+,50-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,15Z,18Z,21Z,24Z)-triaconta-2,15,18,21,24-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C51H84N7O17P3S	PMUFZKASJXZMSD-BOTRCYAPSA-N	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:61910	chebi:51006		formula	C51H84N7O17P3S
chebi:103149				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		ZWJVDCAUIXXXGX-YBLQJDFOSA-N	InChI=1S/C20H28N2O6/c1-3-6-21-18(24)9-13-8-15-14-7-12(22-19(25)11-26-2)4-5-16(14)28-20(15)17(10-23)27-13/h4-5,7,13,15,17,20,23H,3,6,8-11H2,1-2H3,(H,21,24)(H,22,25)/t13-,15+,17-,20-/m1/s1	CCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)COC	392.447	C20H28N2O6				lincs	LSM-14494;	;formula	C20H28N2O6
chebi:48592				piperidinecarboxamide		piperidinecarboxamides		chebi:29347		formula	
chebi:44608				(4S)-4-(2-propylisonicotinoyl)nicotinamide adenine dinucleotide		812.61480	C30H38N8O15P2	InChI=1S/C30H38N8O15P2/c1-2-3-15-8-14(4-6-33-15)21(39)16-5-7-37(9-17(16)27(32)44)29-24(42)22(40)18(51-29)10-49-54(45,46)53-55(47,48)50-11-19-23(41)25(43)30(52-19)38-13-36-20-26(31)34-12-35-28(20)38/h4-9,12-13,16,18-19,22-25,29-30,40-43H,2-3,10-11H2,1H3,(H2,32,44)(H,45,46)(H,47,48)(H2,31,34,35)/t16-,18+,19+,22+,23+,24+,25+,29+,30+/m0/s1	INZZWAGIWIYXKO-NNTKUHMYSA-N	CCCc1cc(ccn1)C(=O)[C@H]1C=CN(C=C1C(N)=O)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O		chebi:37007		pdbechem	P1H;	;formula	C30H38N8O15P2
chebi:131884				calpastatin peptide Ac 184-210		Ac-Asp-Pro-Met-Ser-Ser-Thr-Tyr-Ile-Glu-Glu-Leu-Gly-Lys-Arg-Glu-Val-Thr-Ile-Pro-Pro-Lys-Tyr-Arg-Glu-Leu-Leu-Ala-NH2	acetyl-calpastatin (184-210)	C(=O)(C)N[C@H](C(=O)N1[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@@H](C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N2[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)C)CC(C)C)CC(C)C)CCC(O)=O)CCCNC(=N)N)=O)CC=4C=CC(O)=CC4)CCCCN)CCC3)CCC2)[C@@H](C)CC)[C@H](O)C)=O)CCC(O)=O)CCCNC(=N)N)CCCCN)CC(C)C)CCC(=O)O)CCC(O)=O)[C@@H](C)CC)CC=5C=CC(=CC5)O)[C@H](O)C)CO)CO)CCSC)CCC1)CC(=O)O	Ac-L-Asp-L-Pro-L-Met-L-Ser-L-Ser-L-Thr-L-Tyr-L-Ile-L-Glu-L-Glu-L-Leu-Gly-L-Lys-L-Arg-L-Glu-L-Val-L-Thr-L-Ile-L-Pro-L-Pro-L-Lys-L-Tyr-L-Arg-L-Glu-L-Leu-L-Leu-L-Ala-NH2	Calpastatin Peptide B27-WT	InChI=1S/C142H230N36O44S/c1-18-74(11)111(172-129(211)97(65-81-38-42-83(185)43-39-81)168-136(218)113(77(14)181)174-131(213)100(69-180)170-130(212)99(68-179)169-124(206)92(52-60-223-17)162-132(214)101-33-26-57-176(101)138(220)98(66-109(195)196)154-79(16)183)135(217)163-90(46-50-107(191)192)121(203)159-88(44-48-105(187)188)122(204)164-93(61-70(3)4)116(198)152-67-104(186)155-84(29-20-22-53-143)117(199)156-86(31-24-55-150-141(146)147)118(200)160-91(47-51-108(193)194)125(207)171-110(73(9)10)134(216)175-114(78(15)182)137(219)173-112(75(12)19-2)140(222)178-59-28-35-103(178)139(221)177-58-27-34-102(177)133(215)161-85(30-21-23-54-144)120(202)167-96(64-80-36-40-82(184)41-37-80)128(210)157-87(32-25-56-151-142(148)149)119(201)158-89(45-49-106(189)190)123(205)165-95(63-72(7)8)127(209)166-94(62-71(5)6)126(208)153-76(13)115(145)197/h36-43,70-78,84-103,110-114,179-182,184-185H,18-35,44-69,143-144H2,1-17H3,(H2,145,197)(H,152,198)(H,153,208)(H,154,183)(H,155,186)(H,156,199)(H,157,210)(H,158,201)(H,159,203)(H,160,200)(H,161,215)(H,162,214)(H,163,217)(H,164,204)(H,165,205)(H,166,209)(H,167,202)(H,168,218)(H,169,206)(H,170,212)(H,171,207)(H,172,211)(H,173,219)(H,174,213)(H,175,216)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H4,146,147,150)(H4,148,149,151)/t74-,75-,76-,77+,78+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,110-,111-,112-,113-,114-/m0/s1	Ac-calpastatin (184-210)	3177.632	C142H230N36O44S	ZXJCOYBPXOBJMU-HSQGJUDPSA-N	N-acetyl-L-alpha-aspartyl-L-prolyl-L-methionyl-L-seryl-L-seryl-L-threonyl-L-tyrosyl-L-isoleucyl-L-alpha-glutamyl-L-alpha-glutamyl-L-leucylglycyl-L-lysyl-L-arginyl-L-alpha-glutamyl-L-valyl-L-threonyl-L-isoleucyl-L-prolyl-L-prolyl-L-lysyl-L-tyrosyl-L-arginyl-L-alpha-glutamyl-L-leucyl-L-leucyl-L-alaninamide		chebi:15841		reaxys	24313356;	;formula	C142H230N36O44S;	;pmid	12500971	2553724
chebi:41707				[(2S,4S)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(1H-imidazol-4-ylmethyl)-5-oxoimidazolidin-1-yl]acetic acid		[2-(2-HYDROXY-1-METHYL-ETHYL)-4-(1H-IMIDAZOL-4-YLMETHYL)-5-OXO-IMIDAZOLIDIN-1-YL]-ACETIC ACID	[(2S,4S)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(1H-imidazol-4-ylmethyl)-5-oxoimidazolidin-1-yl]acetic acid	283.28398	InChI=1S/C11H17N5O4/c12-7(4-17)10-15-8(1-6-2-13-5-14-6)11(20)16(10)3-9(18)19/h2,5,7-8,10,15,17H,1,3-4,12H2,(H,13,14)(H,18,19)/t7-,8-,10-/m0/s1	[H]OC(=O)C([H])([H])N1C(=O)[C@@]([H])(N([H])[C@]1([H])[C@@]([H])(N([H])[H])C([H])([H])O[H])C([H])([H])c1nc([H])n([H])c1[H]	QHHYSJJZGWVBMV-NRPADANISA-N	C11H17N5O4				pdbechem	CSH;	;formula	C11H17N5O4
chebi:74620				15-demethylaclacinomycin T		CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(O)=O	InChI=1S/C29H33NO10/c1-5-29(38)11-18(40-19-10-16(30(3)4)24(32)12(2)39-19)21-14(23(29)28(36)37)9-15-22(27(21)35)26(34)20-13(25(15)33)7-6-8-17(20)31/h6-9,12,16,18-19,23-24,31-32,35,38H,5,10-11H2,1-4H3,(H,36,37)/t12-,16-,18-,19-,23-,24+,29+/m0/s1	(1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylazaniumyl)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid	555.57300	15-demethoxyaclacinomycin T	HKQXZLWMWSFFJI-YTGURXTNSA-N	C29H33NO10		chebi:35868	chebi:25830		pmid	11934504	12878604	11004563;	;formula	C29H33NO10
chebi:29440				methanuidyl		CH4	methanuidyl	[CH4](.-)	tetrahydridocarbonate(.1-)	[H][C-]([H])([H])[H]	InChI=1S/CH4/h1H4/q-1	16.04246	AXWJOQJJQMUFSH-UHFFFAOYSA-N				formula	CH4
chebi:59359				hexacarboxylic acid		hexacarboxylic acids		chebi:33575		
chebi:72522				sphingomyelin 38:0		SM(38:0)	760.6457844	sphingomyelin(38:0)	SM 38:0	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	C43H89N2O6P		chebi:64583		formula	C43H89N2O6P
chebi:28530		chebi:21155	chebi:5216		GDP-4-dehydro-L-fucose		C16H23N5O15P2	guanosine 5'-[3-(6-deoxy-L-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]	587.32580	PNHLMHWWFOPQLK-WAMCPPDZSA-N	C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)C1=O	GDP-4-oxo-L-fucose	InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,8+,9+,10+,11-,14+,15?/m0/s1				kegg	C05389;	;formula	C16H23N5O15P2
chebi:38378				trans-10-dodecenoic acid		10t-lauroleic acid	C12:1, n-2 trans	C12H22O2	trans-dodec-10-enoic acid	12:1, n-2 trans	10E-Dodecensaeure	198.30188	(E)-10-dodecenoic acid	AZCVFLMXESYPIR-NSCUHMNNSA-N	(E)-10-Dodecensaeure	dodec-10t-enoic acid	(10E)-dodec-10-enoic acid	InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3H,4-11H2,1H3,(H,13,14)/b3-2+	10E-dodecenoic acid	Dodec-10t-ensaeure	C\\C=C\\CCCCCCCCC(O)=O		chebi:38379		reaxys	1767159;	;formula	C12H22O2;	;lipid_maps_instance	LMFA01030042
chebi:111429				N-(3-dibenzofuranyl)-2-methylpropanamide		253.296	InChI=1S/C16H15NO2/c1-10(2)16(18)17-11-7-8-13-12-5-3-4-6-14(12)19-15(13)9-11/h3-10H,1-2H3,(H,17,18)	C16H15NO2	ZFMQSEJCBHVOOS-UHFFFAOYSA-N	CC(C)C(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3O2				lincs	LSM-22885;	;formula	C16H15NO2
chebi:107625				5-[4-morpholinyl(oxo)methyl]-2-pyranone		InChI=1S/C10H11NO4/c12-9-2-1-8(7-15-9)10(13)11-3-5-14-6-4-11/h1-2,7H,3-6H2	YNKJZULRDBGWPX-UHFFFAOYSA-N	C10H11NO4	C1COCCN1C(=O)C2=COC(=O)C=C2	209.199				lincs	LSM-18981;	;formula	C10H11NO4
chebi:93790				2-[(1R,2R)-2-[(1R,8aR)-1-(3-furanyl)-8a-methyl-5-methylene-3-oxo-1,6,7,8-tetrahydro-2-benzopyran-6-yl]-2,6,6-trimethyl-5-oxo-1-cyclohex-3-enyl]acetic acid methyl ester		CUJHOPQCBJBWQL-GJGRSQDYSA-N	C[C@@]12CCC(C(=C)C1=CC(=O)O[C@H]2C3=COC=C3)[C@]4(C=CC(=O)C([C@@H]4CC(=O)OC)(C)C)C	452.540	C27H32O6	InChI=1S/C27H32O6/c1-16-18(26(4)11-8-21(28)25(2,3)20(26)14-22(29)31-6)7-10-27(5)19(16)13-23(30)33-24(27)17-9-12-32-15-17/h8-9,11-13,15,18,20,24H,1,7,10,14H2,2-6H3/t18?,20-,24-,26+,27+/m0/s1		chebi:75885		lincs	LSM-4305;	;formula	C27H32O6
chebi:4637				diphenhydramine hydrochloride		PCHPORCSPXIHLZ-UHFFFAOYSA-N	2-(diphenylmethoxy)-N,N-dimethylethanamine hydrochloride	291.81600	InChI=1S/C17H21NO.ClH/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,17H,13-14H2,1-2H3;1H	2-(diphenylmethoxy)-N,N-dimethylethanaminium chloride	diphenhydramine HCl	alpha-hydroxydiphenylmethane-beta-dimethylaminoethyl ether hydrochloride	beta-dimethylaminoethyl benzhydryl ether hydrochloride	2-(benzhydryloxy)-N,N-dimethylethylamine hydrochloride	C17H22ClNO	[Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccccc1				wikipedia	Diphenhydramine_Hydrochloride;	;cas	147-24-0;	;kegg	D00669;	;formula	C17H22ClNO;	;beilstein	3918132;	;drugbank	DB01075
chebi:28656		chebi:1660	chebi:20190		3-phosphoglycerol-glutathione		461.384	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(=O)OCC(O)COP(O)(O)=O	3-phosphoglycerol-glutathione	CKTQNSWWNVYDSI-NPPUSCPJSA-N	InChI=1S/C13H24N3O11PS/c14-8(13(22)26-4-7(17)5-27-28(23,24)25)1-2-10(18)16-9(6-29)12(21)15-3-11(19)20/h7-9,17,29H,1-6,14H2,(H,15,21)(H,16,18)(H,19,20)(H2,23,24,25)/t7?,8-,9-/m0/s1	3-Phosphoglycerol-glutathione	C13H24N3O11PS		chebi:16975		kegg	C03928;	;formula	C13H24N3O11PS
chebi:104607				1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		568.749	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C	MWWGHCHVGSQFNB-RZDWVWPCSA-N	InChI=1S/C32H48N4O5/c1-6-17-35(5)21-30-23(2)20-36(24(3)22-37)31(38)28-19-27(34-32(39)33-26-13-8-7-9-14-26)15-16-29(28)41-25(4)12-10-11-18-40-30/h7-9,13-16,19,23-25,30,37H,6,10-12,17-18,20-22H2,1-5H3,(H2,33,34,39)/t23-,24+,25+,30+/m0/s1	C32H48N4O5		chebi:24995		lincs	LSM-15970;	;formula	C32H48N4O5
chebi:87430				ethyl decanoate		RGXWDWUGBIJHDO-UHFFFAOYSA-N	200.318	InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3	ethyl caprate	C12H24O2	ethyl decanoate	capric acid ethyl ester	decanoic acid ethyl ester	O(C(CCCCCCCCC)=O)CC		chebi:78206	chebi:87658		cas	110-38-3;	;reaxys	1762128;	;formula	C12H24O2;	;pmid	26187821
chebi:94932				1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyanilino)-oxomethyl]amino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO	589.683	C32H39N5O6	NBMYFHNRSCNDIP-IHMCZWCLSA-N	InChI=1S/C32H39N5O6/c1-21-18-37(22(2)20-38)30(39)17-23-16-26(34-31(40)33-25-10-13-27(42-4)14-11-25)12-15-28(23)43-29(21)19-36(3)32(41)35-24-8-6-5-7-9-24/h5-16,21-22,29,38H,17-20H2,1-4H3,(H,35,41)(H2,33,34,40)/t21-,22-,29+/m0/s1				lincs	LSM-6151;	;formula	C32H39N5O6
chebi:70097				1-[(8E)-9-(3,4-methylenedioxyphenyl)-8-nonenoyl]pyrrolidine		329.43330	C20H27NO3	InChI=1S/C20H27NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5,9,11-12,15H,1-4,6-8,10,13-14,16H2/b9-5+	VBHDFZGBKBFFDM-WEVVVXLNSA-N	O=C(CCCCCC\\C=C\\c1ccc2OCOc2c1)N1CCCC1				pmid	21158422;	;formula	C20H27NO3
chebi:27739		chebi:20206	chebi:1672		3-Vinylcatechol		136.148	Oc1cccc(C=C)c1O	C8H8O2	3-Vinylcatechol	InChI=1S/C8H8O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,9-10H,1H2	3-vinylcatechol	PAPAWUGOOGNNAR-UHFFFAOYSA-N				um-bbd_compid	c0225;	;kegg	C07085;	;formula	C8H8O2
chebi:91083				semaxanib		3-((Z)-(3,5-Dimethylpyrrol-2-yl)methylene)-2-indolinone	WUWDLXZGHZSWQZ-WQLSENKSSA-N	N1C(/C(/C=2C=CC=CC12)=C\\C=3NC(=CC3C)C)=O	C15H14N2O	SU5416	238.285	(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one	InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-	SU 5416	(Z)-SU 5416	3-(1-(3,5-Dimethyl-1H-pyrrol-2-yl)meth-(Z)-ylidene)-2-oxo-2,3-dihydroindole	3-[(2,4-dimethylpyrrol-5-yl)methylidenyl]-2-indolinone	semaxanib	TSU 16		chebi:38459		wikipedia	Semaxanib;	;pdbechem	X2M;	;kegg	D05819;	;formula	C15H14N2O;	;cas	194413-58-6;	;pmid	26421302	26593399	26418615	25665868	25521760	26314590	25886469	26790474	26813102	26727223	26804178	25450973	25391620	26291195;	;reaxys	7995521
chebi:89464				PC(P-18:1(9Z)/20:3(5Z,8Z,11Z))		GPCho(18:1n9/20:3n9)	PC(38:4)	PC aa C38:4	1-(1-Enyl-oleoyl)-2-meadoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:1n9/20:3n9)	GPCho(18:1/20:3)	Phosphatidylcholine(38:4)	Lecithin	InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h20-23,25,27,31,33,38,41,45H,6-19,24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b22-20-,23-21-,27-25-,33-31-,41-38-/t45-/m1/s1	794.137	C46H84NO7P	GPCho(38:4)	C([C@@](CO/C=C\\CCCCCC/C=C\\CCCCCCCC)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:1/20:3)	PC(18:1n9/20:3n9)	PC(18:1/20:3)	Phosphatidylcholine(18:1w9/20:3w9)	(2-{[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(18:1w9/20:3w9)	GPCho(18:1w9/20:3w9)	CJYQPRLJFDUQJN-XDCBNNJESA-N		chebi:36313		hmdb	HMDB11317;	;pmid	24023812;	;formula	C46H84NO7P
chebi:88339				BMS-754807		N1([C@@](CCC1)(C(=O)NC2=CN=C(C=C2)F)C)C3=NN4C(C(=N3)NC5=NNC(=C5)C6CC6)=CC=C4	461.496	InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1	BMS 754807	C23H24FN9O	LQVXSNNAFNGRAH-QHCPKHFHSA-N	1-{4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methyl-L-prolinamide				lincs	LSM-6218;	;pdbechem	EBI;	;pmid	25527633	23047891	25748921	19996272	20807811;	;formula	C23H24FN9O
chebi:81378				Nootkatol		220.35050	GFNWRKNVTHDNPV-UXOAXIEHSA-N	C15H24O	C[C@@H]1C[C@H](O)C=C2CC[C@H](C[C@@]12C)C(C)=C	InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12,14,16H,1,5-7,9H2,2-4H3/t11-,12-,14+,15+/m1/s1				cas	50763-67-2;	;kegg	C17915;	;formula	C15H24O
chebi:38983				hydridoboron		borane(1)	BH	hydridoboron				cas	13766-26-2;	;gmelin	33;	;formula	BH
chebi:108858				(2R,3S)-10-amino-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one		307.389	CZXYLKJVFUIZEK-MJVIPROJSA-N	InChI=1S/C16H25N3O3/c1-10-8-19(11(2)9-20)16(21)12-5-4-6-13(17)15(12)22-14(10)7-18-3/h4-6,10-11,14,18,20H,7-9,17H2,1-3H3/t10-,11-,14-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N)O[C@H]1CNC)[C@@H](C)CO	C16H25N3O3		chebi:35618		lincs	LSM-20257;	;formula	C16H25N3O3
chebi:128524				LSM-40078		C1CCN2[C@@H](CN(C1)S(=O)(=O)C3=CC=CS3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	InChI=1S/C27H30N2O3S2/c30-20-25-27(23-14-12-22(13-15-23)11-10-21-7-2-1-3-8-21)24-19-28(16-4-5-17-29(24)25)34(31,32)26-9-6-18-33-26/h1-3,6-15,18,24-25,27,30H,4-5,16-17,19-20H2/t24-,25-,27-/m0/s1	DTWGTGRILLYOKN-KLJDGLGGSA-N	494.672	C27H30N2O3S2				lincs	LSM-40078;	;formula	C27H30N2O3S2
chebi:105940				5-(3-chloro-4-methylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole		C14H10ClN3O	InChI=1S/C14H10ClN3O/c1-9-2-3-11(8-12(9)15)14-17-13(18-19-14)10-4-6-16-7-5-10/h2-8H,1H3	QTCYFCFPPOXVSX-UHFFFAOYSA-N	CC1=C(C=C(C=C1)C2=NC(=NO2)C3=CC=NC=C3)Cl	271.702				lincs	LSM-17301;	;formula	C14H10ClN3O
chebi:66224				thiomarinol E		(5S)-1,5-anhydro-2-deoxy-2-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]-5-[(1R,2E)-1-hydroxy-2-methyl-4-oxo-4-({10-oxo-10-[(5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)amino]decyl}oxy)but-2-en-1-yl]-L-arabinitol	668.86200	InChI=1S/C32H48N2O9S2/c1-19(21(3)35)12-11-13-22-17-43-30(29(40)28(22)39)27(38)20(2)16-25(37)42-15-10-8-6-4-5-7-9-14-24(36)34-26-31-23(18-44-45-31)33-32(26)41/h11-12,16,18-19,21-22,27-30,35,38-40H,4-10,13-15,17H2,1-3H3,(H,33,41)(H,34,36)/b12-11+,20-16+/t19-,21+,22+,27-,28-,29-,30+/m1/s1	C32H48N2O9S2	C[C@H](O)[C@H](C)\\C=C\\C[C@H]1CO[C@@H]([C@H](O)C(\\C)=C\\C(=O)OCCCCCCCCCC(=O)Nc2c3sscc3[nH]c2=O)[C@H](O)[C@@H]1O	DIZXGLMCRBSVBM-WCCSBUKDSA-N		chebi:24995	chebi:51702		pmid	9207918;	;formula	C32H48N2O9S2;	;reaxys	8180124
chebi:109797				N,N-bis(2-methoxyethyl)-2-thieno[3,2-b][1]benzothiolecarboxamide		COCCN(CCOC)C(=O)C1=CC2=C(S1)C3=CC=CC=C3S2	InChI=1S/C17H19NO3S2/c1-20-9-7-18(8-10-21-2)17(19)15-11-14-16(23-15)12-5-3-4-6-13(12)22-14/h3-6,11H,7-10H2,1-2H3	349.470	YEUVBWOZBPFBGW-UHFFFAOYSA-N	C17H19NO3S2				lincs	LSM-21225;	;formula	C17H19NO3S2
chebi:70186				Tuberatolide B		422.55650	C27H34O4	(2R)-2-[(E)-5-[(2S)-6-hydroxy-2,8-dimethylchromen-2-yl]-2-methylpent-2-enyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one	CC(C)=CCCC1=C[C@@H](C\\C(C)=C\\CC[C@]2(C)Oc3c(C)cc(O)cc3C=C2)OC1=O	InChI=1S/C27H34O4/c1-18(2)8-6-10-22-17-24(30-26(22)29)14-19(3)9-7-12-27(5)13-11-21-16-23(28)15-20(4)25(21)31-27/h8-9,11,13,15-17,24,28H,6-7,10,12,14H2,1-5H3/b19-9+/t24-,27+/m1/s1	BNWXBVSPPVIYFO-LSJFATALSA-N		chebi:49193		pmid	21142112;	;formula	C27H34O4
chebi:103078				(3R,6aR,8S,10aR)-3-hydroxy-N-(2-methoxyphenyl)-8-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		COC1=CC=CC=C1NC(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)NCCC4=CC=NC=C4)O	InChI=1S/C26H34N4O6/c1-34-23-5-3-2-4-21(23)29-26(33)30-15-19(31)16-35-17-24-22(30)7-6-20(36-24)14-25(32)28-13-10-18-8-11-27-12-9-18/h2-5,8-9,11-12,19-20,22,24,31H,6-7,10,13-17H2,1H3,(H,28,32)(H,29,33)/t19-,20+,22-,24+/m1/s1	C26H34N4O6	YKBSBMDVZJDWJN-ADGBJGEGSA-N	498.572				lincs	LSM-14423;	;formula	C26H34N4O6
chebi:68666				(-)-alpha-isocomene		SAOJPWFHRMUCFN-UQOMUDLDSA-N	204.35110	(-)-alpha-isocomene	C[C@@H]1CC[C@@]2(C)C(C)=C[C@]3(C)CCC[C@]123	(1R,3aS,5aS,8aR)-1,3a,4,5a-tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene	(-)-isocomene	InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h10-11H,5-9H2,1-4H3/t11-,13+,14+,15-/m1/s1	C15H24				pmid	22682202;	;reaxys	2249036;	;formula	C15H24;	;lipid_maps_instance	LMPR0103760002
chebi:109956				N-[[(2S,3S)-8-(2-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		InChI=1S/C24H30FN3O5/c1-15-11-28(16(2)13-29)24(31)19-9-17(18-7-5-6-8-20(18)25)10-26-23(19)33-21(15)12-27(3)22(30)14-32-4/h5-10,15-16,21,29H,11-14H2,1-4H3/t15-,16-,21+/m0/s1	C24H30FN3O5	459.511	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)COC)[C@@H](C)CO	PQYRKZJHUJLFNK-CKJXQJPGSA-N				lincs	LSM-21383;	;formula	C24H30FN3O5
chebi:57844				L-methionine zwitterion		FFEARJCKVFRZRR-BYPYZUCNSA-N	CSCC[C@H]([NH3+])C([O-])=O	C5H11NO2S	(2S)-2-azaniumyl-4-(methylsulfanyl)butanoate	L-methionine	(2S)-2-ammonio-4-(methylsulfanyl)butanoate	149.21100	InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1		chebi:64558		gmelin	560248;	;formula	C5H11NO2S;	;metacyc	MET
chebi:64498				phosphatidylcholine 38:7		PC(38:7)	GPCho(38:7)	C46H78NO8P	PC 38:7	803.546509	phosphatidylcholine(38:7)	[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O		chebi:57643		pmid	19347970;	;formula	C46H78NO8P
chebi:78432				ceritinib		VERWOWGGCGHDQE-UHFFFAOYSA-N	C28H36ClN5O3S	ceritinibum	InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)	ZYKADIA	N=1C(=NC(=C(C1)Cl)NC=2C(=CC=CC2)S(C(C)C)(=O)=O)NC=3C=C(C(=CC3OC(C)C)C4CCNCC4)C	ceritinib	5-chloro-N(2)-{5-methyl-4-(piperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N(4)-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine	558.137		chebi:35618		wikipedia	Ceritinib;	;lincs	LSM-36374;	;formula	C28H36ClN5O3S;	;cas	1032900-25-6;	;pmid	24963576	25002599	24675041	24998601	24856155	24963575	24984564	24789171	24670165	24980964	24891360;	;reaxys	18383989
chebi:37936				bamethan				chebi:25990		formula	
chebi:105716				N-[(3,5,5-trimethyl-1-cyclohex-2-enylidene)amino]-2-thiophenecarboxamide		C14H18N2OS	JIKXSVJEBSOWSR-UHFFFAOYSA-N	CC1=CC(=NNC(=O)C2=CC=CS2)CC(C1)(C)C	262.372	InChI=1S/C14H18N2OS/c1-10-7-11(9-14(2,3)8-10)15-16-13(17)12-5-4-6-18-12/h4-7H,8-9H2,1-3H3,(H,16,17)				lincs	LSM-17078;	;formula	C14H18N2OS
chebi:97360				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-1,2-oxazole-3-carboxamide		430.498	JSRBXIHVEPNVJQ-LRDNONRASA-N	C22H30N4O5	InChI=1S/C22H30N4O5/c1-13-10-23-14(2)12-30-19-7-6-16(24-21(27)18-8-15(3)31-25-18)9-17(19)22(28)26(4)11-20(13)29-5/h6-9,13-14,20,23H,10-12H2,1-5H3,(H,24,27)/t13-,14+,20+/m0/s1	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-8739;	;formula	C22H30N4O5
chebi:50604				5-(methylsulfanyl)-2,3-dioxopentyl phosphate		5-methylthio-1-(phosphonooxy)pentane-2,3-dione	C6H11O6PS	HKEAOVFNWRDVAJ-UHFFFAOYSA-N	5-(Methylthio)-2,3-dioxopentyl phosphate	CSCCC(=O)C(=O)COP(O)(O)=O	242.18770	InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)	1-Phospho-2,3-diketo-5-S-methylthiopentane	5-(methylsulfanyl)-2,3-dioxopentyl dihydrogen phosphate	2,3-Diketo-5-methylthiopentyl-1-phosphate	2,3-diketo-5-methylthio-1-phosphopentane		chebi:22327	chebi:51869		cas	115974-73-7;	;kegg	C15650;	;formula	C6H11O6PS
chebi:25147				mandelate		2-hydroxy-2-(4-hydroxyphenyl)acetate	151.13938	InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1	mandelate ion	C8H7O3	alpha-hydroxybenzeneacetate	IWYDHOAUDWTVEP-UHFFFAOYSA-M	OC(C([O-])=O)c1ccccc1	alpha-hydroxybenzeneacetic acid, ion(1-)	hydroxy(phenyl)acetate		chebi:36059		cas	769-61-9;	;beilstein	3905858	4135334;	;gmelin	328159;	;formula	C8H7O3
chebi:105844				LSM-17205		446.522	CLCRDBUASVXZOS-UHFFFAOYSA-O	CC1=NC2=C(C(=O)N1[NH+]=CC3=CC(=C(C=C3)OC)CN4CCCC4)NC5=C2C=C(C=C5)OC	C25H28N5O3	InChI=1S/C25H27N5O3/c1-16-27-23-20-13-19(32-2)7-8-21(20)28-24(23)25(31)30(16)26-14-17-6-9-22(33-3)18(12-17)15-29-10-4-5-11-29/h6-9,12-14,28H,4-5,10-11,15H2,1-3H3/p+1				lincs	LSM-17205;	;formula	C25H28N5O3
chebi:115020				3-amino-2-cyano-5-(3-methoxyphenyl)-7-methyl-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid methyl ester		InChI=1S/C17H16N4O3S/c1-9-13(16(22)24-3)14(10-5-4-6-11(7-10)23-2)21-15(19)12(8-18)25-17(21)20-9/h4-7,14H,19H2,1-3H3	C17H16N4O3S	CC1=C(C(N2C(=C(SC2=N1)C#N)N)C3=CC(=CC=C3)OC)C(=O)OC	ZQVHNYQRPHHVCI-UHFFFAOYSA-N	356.401		chebi:51683		lincs	LSM-26482;	;formula	C17H16N4O3S
chebi:73805				Ala-Ile		202.25080	ZSOICJZJSRWNHX-ACZMJKKPSA-N	AI	InChI=1S/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t5-,6-,7-/m0/s1	L-alanyl-L-isoleucine	CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(O)=O	C9H18N2O3	alanylisoleucine	L-Ala-L-Ile		chebi:46761		hmdb	HMDB28690;	;reaxys	3606306;	;formula	C9H18N2O3
chebi:6549				loxapine succinate		C18H18ClN3O.C4H6O4	YQZBAXDVDZTKEQ-UHFFFAOYSA-N	2-Chloro-11-(4-methyl-1-piperazinyl)dibenz(b,f)(1,4)oxazepine succinate (1:1)	InChI=1S/C18H18ClN3O.C4H6O4/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H2,(H,5,6)(H,7,8)	C22H24ClN3O5	[H+].[H+].[O-]C(=O)CCC([O-])=O.CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12	2-chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]oxazepine butanedioic acid	445.89588				beilstein	5845519;	;drugbank	DB00408;	;kegg	D00794;	;formula	C18H18ClN3O.C4H6O4	C22H24ClN3O5;	;cas	27833-64-3
chebi:106114				(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		WOUSVQRWYFHTGE-OUJBWJOFSA-N	372.258	C15H22BrN3O3	InChI=1S/C15H22BrN3O3/c1-9-7-19(10(2)8-20)15(21)12-4-11(16)5-18-14(12)22-13(9)6-17-3/h4-5,9-10,13,17,20H,6-8H2,1-3H3/t9-,10-,13+/m0/s1	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CNC)Br)[C@@H](C)CO		chebi:35618		lincs	LSM-17475;	;formula	C15H22BrN3O3
chebi:71153				N-hexacosatrienoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		C49H91NO9	1-O-beta-D-glucosyl-N-hexacosatrienoyl-4-hydroxy-15-methylhexadecasphinganine	CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O		chebi:70814		formula	C49H91NO9
chebi:23696				dichloroaniline		C6H5Cl2N	dichloroaniline	dichloroanilines	Dichloranilin		chebi:23697		cas	27134-27-6;	;wikipedia	Dichloroaniline;	;formula	C6H5Cl2N
chebi:27601		chebi:26372	chebi:8626		pteridine		132.12292	C6H4N4	Pteridine	InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H	azinepurine	c1cnc2ncncc2n1	CPNGPNLZQNNVQM-UHFFFAOYSA-N	1,3,5,8-tetraazanaphthalene	pteridine				beilstein	115341;	;cas	91-18-9;	;kegg	C07581;	;gmelin	364077;	;formula	C6H4N4
chebi:114585				3-[(2,5-dichlorophenoxy)methyl]-N-(2,6-dimethylphenyl)benzamide		C22H19Cl2NO2	WTTRLOIGJMCHRO-UHFFFAOYSA-N	InChI=1S/C22H19Cl2NO2/c1-14-5-3-6-15(2)21(14)25-22(26)17-8-4-7-16(11-17)13-27-20-12-18(23)9-10-19(20)24/h3-12H,13H2,1-2H3,(H,25,26)	400.298	CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=CC=C2)COC3=C(C=CC(=C3)Cl)Cl		chebi:22702		lincs	LSM-26047;	;formula	C22H19Cl2NO2
chebi:104606				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	589.746	XHZKQAVNDGMQPU-HIAVRWOZSA-N	C30H43N3O7S	InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h6-8,12-15,17,21-23,28,34H,9-11,16,18-20H2,1-5H3,(H,31,35)/t21-,22-,23+,28+/m0/s1		chebi:24995		lincs	LSM-15969;	;formula	C30H43N3O7S
chebi:132163				1,3'-bis(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-amino-5-methyl-6-\{2-oxo-1,3-diazabicyclo[2.2.0]hex-4-en-6-yl\}-1,3-diazinane-2,4-dione		C19H29N5O15P2	NLRCQHCEPRTACN-PBBWHBDVSA-N	dCMP64dTMP_dewar	C1(C(C(NC(N1[C@H]2C[C@@H]([C@H](O2)COP(O)(=O)O)O)=O)=O)(N)C)C3N4C(N(C4=C3)[C@@H]5O[C@@H]([C@H](C5)O)COP(O)(=O)O)=O	InChI=1S/C19H29N5O15P2/c1-19(20)15(24(17(28)21-16(19)27)14-4-9(26)11(39-14)6-37-41(33,34)35)7-2-12-22(7)18(29)23(12)13-3-8(25)10(38-13)5-36-40(30,31)32/h2,7-11,13-15,25-26H,3-6,20H2,1H3,(H,21,27,28)(H2,30,31,32)(H2,33,34,35)/t7?,8-,9-,10+,11+,13+,14+,15?,19?/m0/s1	629.406				pmid	22817898;	;formula	C19H29N5O15P2
chebi:114654				5-[1-[(4-methylphenyl)methyl]-3-pyrazolyl]-2-phenylthiazole		CC1=CC=C(C=C1)CN2C=CC(=N2)C3=CN=C(S3)C4=CC=CC=C4	InChI=1S/C20H17N3S/c1-15-7-9-16(10-8-15)14-23-12-11-18(22-23)19-13-21-20(24-19)17-5-3-2-4-6-17/h2-13H,14H2,1H3	331.436	SMZNGPNGQZVFPT-UHFFFAOYSA-N	C20H17N3S				lincs	LSM-26116;	;formula	C20H17N3S
chebi:28471		chebi:22087	chebi:9794		alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer		N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide	Type II A antigen	1365.44210	alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer	C59H102N3O32R	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphing-4-enine	Type IIA glycolipid	blood group antigen A(a)	alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	GalNAcalpha1->3(Fucalpha1->2)Galbeta1->4GlcNAcbeta1->3Galbeta1->4Glcbeta1->Cer	alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	(Gal)2 (GalNAc)1 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1	GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide		chebi:24121	chebi:36642		kegg	G00054;	;pmid	1528196	1373469	11342254	7649187	3944091;	;formula	C59H102N3O32R
chebi:114905				2-(4-methoxyphenoxy)-N-(2-methoxyphenyl)acetamide		287.311	C16H17NO4	InChI=1S/C16H17NO4/c1-19-12-7-9-13(10-8-12)21-11-16(18)17-14-5-3-4-6-15(14)20-2/h3-10H,11H2,1-2H3,(H,17,18)	JOMRBSYHYLDSBX-UHFFFAOYSA-N	COC1=CC=C(C=C1)OCC(=O)NC2=CC=CC=C2OC		chebi:13248		lincs	LSM-26368;	;formula	C16H17NO4
chebi:76435				(3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoyl-CoA(4-)		D-3-hydroxy-(19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriaconta-19,22,25,28-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(R)-3-hydroxy-(19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA(4-)	1262.32500	(R)-3-hydroxy-(19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-coenzyme A(4-)	FHKKUUCZVAKCBE-QQFDMKDCSA-J	(3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoyl-coenzyme A(4-)	(R)-3-OH-C34:4(omega-6)-CoA(4-)	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(3R)-hydroxy-(19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA	InChI=1S/C55H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h8-9,11-12,14-15,17-18,41-44,48-50,54,63,66-67H,4-7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-4/b9-8-,12-11-,15-14-,18-17-/t43-,44-,48-,49-,50+,54-/m1/s1	C55H90N7O18P3S		chebi:84948	chebi:57319	chebi:65102		formula	C55H90N7O18P3S
chebi:130130				N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		UCKSTMSAUWGXTL-GSDPCRBASA-N	C34H49N3O5	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4	579.771	InChI=1S/C34H49N3O5/c1-24-20-37(25(2)23-38)34(40)30-19-29(35-33(39)18-27-11-6-5-7-12-27)15-16-31(30)42-26(3)10-8-9-17-41-32(24)22-36(4)21-28-13-14-28/h5-7,11-12,15-16,19,24-26,28,32,38H,8-10,13-14,17-18,20-23H2,1-4H3,(H,35,39)/t24-,25+,26+,32-/m0/s1		chebi:24995		lincs	LSM-41680;	;formula	C34H49N3O5
chebi:81402				Carboxyphosphonopyruvate		YTKWPNBYPYOWCP-UHFFFAOYSA-N	196.05210	InChI=1S/C4H5O7P/c5-2(3(6)7)1-12(10,11)4(8)9/h1H2,(H,6,7)(H,8,9)(H,10,11)	OC(=O)C(=O)CP(O)(=O)C(O)=O	C4H5O7P		chebi:35692		kegg	C17946;	;formula	C4H5O7P
chebi:65900				fleephilone		C24H27NO7	UOPRBHLVKJBASE-XVSBCJMYSA-N	InChI=1S/C24H27NO7/c1-4-5-6-7-17-20-14-11-18(28)24(3,32-19(29)10-13(2)26)23(30)15(14)12-25-9-8-16(27)22(31-17)21(20)25/h4-7,11-13,16,21-22,26-27H,8-10H2,1-3H3/b5-4+,7-6+/t13?,16-,21+,22-,24?/m0/s1	441.47370	[H][C@]12OC(\\C=C\\C=C\\C)=C3C4=CC(=O)C(C)(OC(=O)CC(C)O)C(=O)C4=CN(CC[C@@H]1O)[C@@]23[H]	(2aR,3S,10cR)-3-hydroxy-8-methyl-7,9-dioxo-1-[(1E,3E)-penta-1,3-dien-1-yl]-2a,4,5,8,9,10c-hexahydro-3H,7H-2-oxa-5a-azaaceanthrylen-8-yl 3-hydroxybutanoate		chebi:35681	chebi:33308	chebi:67265	chebi:37407	chebi:51689		cas	183239-76-1;	;pmid	8968392;	;formula	C24H27NO7
chebi:120873				2-[(5-chloro-2-thiophenyl)sulfonylamino]-N-(2-methoxy-5-methylphenyl)benzamide		InChI=1S/C19H17ClN2O4S2/c1-12-7-8-16(26-2)15(11-12)21-19(23)13-5-3-4-6-14(13)22-28(24,25)18-10-9-17(20)27-18/h3-11,22H,1-2H3,(H,21,23)	LMBAUGFGWDFXIE-UHFFFAOYSA-N	436.935	CC1=CC(=C(C=C1)OC)NC(=O)C2=CC=CC=C2NS(=O)(=O)C3=CC=C(S3)Cl	C19H17ClN2O4S2		chebi:22702		lincs	LSM-32316;	;formula	C19H17ClN2O4S2
chebi:82991				7-methyloctyl sulfate		7-methyloctyl sulfate	C9H19O4S	CC(C)CCCCCCOS([O-])(=O)=O	InChI=1S/C9H20O4S/c1-9(2)7-5-3-4-6-8-13-14(10,11)12/h9H,3-8H2,1-2H3,(H,10,11,12)/p-1	ARACXKCAGMFROY-UHFFFAOYSA-M	223.31000		chebi:58958		pmid	18175994;	;formula	C9H19O4S;	;reaxys	15864345
chebi:4631				diosmin		neodiosmin	3',5,7-trihydroxy-4'-methoxyflavone 7-rhamnoglucoside	3',5,7-trihydroxy-4'-methoxyflavone-7-rutinoside	C28H32O15	COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1	GZSOSUNBTXMUFQ-YFAPSIMESA-N	InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1	Diosmetin 7-O-rutinoside	diosmin	diosmine	diosminum	diosmetin 7-neohesperidoside	5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	608.54470		chebi:38749	chebi:25401		wikipedia	Diosmin;	;lincs	LSM-5989;	;kegg	D07858	C10039;	;formula	C28H32O15;	;lipid_maps_instance	LMPK12110819;	;cas	520-27-4;	;pmid	25821971	25620156;	;knapsack	C00004362;	;reaxys	74883
chebi:124465				1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-10-[(4-methylphenyl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		580.697	InChI=1S/C30H36N4O6S/c1-20-13-15-24(16-14-20)41(38,39)32-26-12-8-11-25-28(26)40-27(21(2)17-34(29(25)36)22(3)19-35)18-33(4)30(37)31-23-9-6-5-7-10-23/h5-16,21-22,27,32,35H,17-19H2,1-4H3,(H,31,37)/t21-,22-,27-/m1/s1	C30H36N4O6S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO	IAQUYCHTUWTPPM-VHFRWLAGSA-N		chebi:35358		lincs	LSM-35907;	;formula	C30H36N4O6S
chebi:59020		chebi:144615		alpha-methyltryptamine		C11H14N2	alpha-Methyl-1H-indole-3-ethanamine	alpha-Methyl-beta-indoleethylamine	Indopan	alpha-Methyl-3-indoleethanamine	QSQQQURBVYWZKJ-UHFFFAOYSA-N	3-(2-Aminopropyl)indole	DL-3-(2-Aminopropyl)indole	InChI=1S/C11H14N2/c1-8(12)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6,12H2,1H3	1-(1H-indol-3-yl)propan-2-amine	1-(1H-Indol-3-yl)-2-propanamine	174.24230	CC(N)Cc1c[nH]c2ccccc12				beilstein	140457;	;drugbank	DB01446;	;formula	C11H14N2	174.24230;	;cas	299-26-3
chebi:125753				2-cyclopropyl-1-[(2R,3R)-2-(hydroxymethyl)-6-[oxo(pyridin-4-yl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone		InChI=1S/C23H25N3O3/c27-13-19-21(17-4-2-1-3-5-17)23(26(19)20(28)12-16-6-7-16)14-25(15-23)22(29)18-8-10-24-11-9-18/h1-5,8-11,16,19,21,27H,6-7,12-15H2/t19-,21+/m0/s1	C1CC1CC(=O)N2[C@H]([C@H](C23CN(C3)C(=O)C4=CC=NC=C4)C5=CC=CC=C5)CO	JHGBJZJGBUIJRW-PZJWPPBQSA-N	391.464	C23H25N3O3				lincs	LSM-37322;	;formula	C23H25N3O3
chebi:51999				fulvene		Fulven	C=C1C=CC=C1	PGTKVMVZBBZCKQ-UHFFFAOYSA-N	5-methylidenecyclopenta-1,3-diene	fulveno	fulvene	InChI=1S/C6H6/c1-6-4-2-3-5-6/h2-5H,1H2	C6H6	78.11180	5-methylene-1,3-cyclopentadiene				wikipedia	Fulvene;	;beilstein	2035989;	;formula	C6H6;	;gmelin	404831;	;cas	497-20-1;	;reaxys	2035989
chebi:101308				3-chloro-N-[(2R,3S)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide		JTCZGLOUSBJUER-HYFFOGBASA-N	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC	C22H30Cl2N2O6S2	553.522	InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-7-5-6-19(24)12-21)22(32-4)14-25(3)33(28,29)20-10-8-18(23)9-11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17+,22-/m1/s1		chebi:35358		lincs	LSM-12674;	;formula	C22H30Cl2N2O6S2
chebi:26800				styrylquinoline		CB3086	C17H13N	styryl quinoline				formula	C17H13N
chebi:91272				13-HPODE		(9Z,11E)-13-hydroperoxyoctadeca-9,11-dienoic acid	C18H32O4	312.445	InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+	13-Hpod	13-Hydroperoxyoctadeca-cis-9,trans-11-dienoic acid	JDSRHVWSAMTSSN-BSZOFBHHSA-N	13-hydroperoxy-(9Z,11E)-octadecadienoic acid	C(CCCCCCC/C=C\\C=C\\C(CCCCC)OO)(=O)O	13-Hydroperoxy-9,11-octadecadienoic acid		chebi:36329		cas	23017-93-8;	;pmid	10542053	23680403	26111765;	;formula	C18H32O4;	;reaxys	2334490
chebi:62245		chebi:65039		UDP-2-acetamido-3-ammonio-2,3-dideoxy-alpha-D-glucuronate(2-)		UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronate	UDP-2-acetamido-3-azaniumyl-2,3-dideoxy-alpha-D-glucuronate(2-)	InChI=1S/C17H26N4O17P2/c1-5(22)19-9-8(18)11(25)13(15(27)28)36-16(9)37-40(32,33)38-39(30,31)34-4-6-10(24)12(26)14(35-6)21-3-2-7(23)20-17(21)29/h2-3,6,8-14,16,24-26H,4,18H2,1H3,(H,19,22)(H,27,28)(H,30,31)(H,32,33)(H,20,23,29)/p-2/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1	UDP-GlcNAc3NA(2-)	618.33660	CC(=O)N[C@@H]1[C@@H]([NH3+])[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O	(2S,3S,4R,5R,6R)-5-(acetylamino)-4-ammonio-6-({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}phosphinato)oxy]phosphinato}oxy)-3-hydroxytetrahydro-2H-pyran-2-carboxylate	RRAQYLXLCYIZBB-HHKCBAECSA-L	C17H24N4O17P2		chebi:63551		pmid	20604544	18621892;	;formula	C17H24N4O17P2
chebi:23636				deoxyribonucleoside		deoxyribonucleosides		chebi:33838		
chebi:98521				2-[(2S,5R,6S)-6-(hydroxymethyl)-5-(pyridine-4-carbonylamino)oxan-2-yl]acetic acid		C14H18N2O5	294.304	PLQUATFCVTZMJC-QJPTWQEYSA-N	C1C[C@H]([C@H](O[C@@H]1CC(=O)O)CO)NC(=O)C2=CC=NC=C2	InChI=1S/C14H18N2O5/c17-8-12-11(2-1-10(21-12)7-13(18)19)16-14(20)9-3-5-15-6-4-9/h3-6,10-12,17H,1-2,7-8H2,(H,16,20)(H,18,19)/t10-,11+,12+/m0/s1				lincs	LSM-9900;	;formula	C14H18N2O5
chebi:60920				(2S,3R,2'R)-nadolol		CC(C)(C)NC[C@@H](O)COc1cccc2C[C@H](O)[C@H](O)Cc12	InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14+,15-/m1/s1	(2S,3R)-5-{[(2R)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-1,2,3,4-tetrahydronaphthalene-2,3-diol	C17H27NO4	VWPOSFSPZNDTMJ-VHDGCEQUSA-N	309.40060		chebi:35618		reaxys	7518267;	;formula	C17H27NO4
chebi:28515		chebi:22171	chebi:2390		acetoacetamide		InChI=1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7)	3-oxobutanamide	acetoacetic acid amide	GCPWJFKTWGFEHH-UHFFFAOYSA-N	CC(=O)CC(N)=O	101.10392	Acetoacetamide	AAA	acetylacetamide	C4H7NO2		chebi:29347		kegg	C11106;	;formula	C4H7NO2;	;cas	5977-14-0;	;patent	WO9206950	EP0556275;	;pmid	20096998;	;reaxys	1560550
chebi:87770				D-threonolactone		SGMJBNSHAZVGMC-GBXIJSLDSA-N	C4H6O4	(3S,4R)-3,4-dihydroxyoxolan-2-one	118.088	D-threonic acid-1,4-lactone	D-threono-1,4-lactone	O1C[C@@H](O)[C@H](O)C1=O	InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3+/m1/s1		chebi:22950		reaxys	81075;	;formula	C4H6O4
chebi:78028				mitoguazone hydrochloride		mitoguazone.2HCl	InChI=1S/C5H12N8.2ClH/c1-3(11-13-5(8)9)2-10-12-4(6)7;;/h2H,1H3,(H4,6,7,12)(H4,8,9,13);2*1H/b10-2+,11-3+;;	C5H14Cl2N8	[(1E,2E)-propane-1,2-diylidenedi(2E)hydrazin-1-yl-2-ylidene]bis(iminomethanaminium) dichloride	Methylglyoxal bis(guanylhydrazone) dihydrochloride	(2E,2'E)-2,2'-(1E,2E)-propane-1,2-diylidenedihydrazinecarboximidamide dihydrochloride	MGGH	Cl.Cl.C\\C(\\C=N\\NC(N)=N)=N/NC(N)=N	VVTBQCXLZQYGQE-PVTAQEPXSA-N	Mitoguazone dihydrochloride	Methylglyoxal bis(amidinohydrazone) dihydrochloride	257.12400	Mitoguazone HCl				cas	7059-23-6;	;wikipedia	Mitoguazone;	;pmid	14707495	3886128	9215963	3896479;	;formula	C5H14Cl2N8;	;reaxys	13607962
chebi:112150				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(5-phenyl-3-isoxazolyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C29H36N4O5/c1-19-15-33(16-24-14-27(38-31-24)22-9-7-6-8-10-22)20(2)18-37-26-12-11-23(30-21(3)34)13-25(26)29(35)32(4)17-28(19)36-5/h6-14,19-20,28H,15-18H2,1-5H3,(H,30,34)/t19-,20-,28-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=NOC(=C3)C4=CC=CC=C4	C29H36N4O5	ALGROYFZYPFPRJ-NCXSOUSFSA-N	520.621		chebi:24995		lincs	LSM-23562;	;formula	C29H36N4O5
chebi:55433				2,3-didehydro-D-glucose		OC[C@H]1OC(O)C(=O)C(=O)[C@@H]1O	HWTWYYQIKNSYOA-BBUMDICESA-N	InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,6-8,11H,1H2/t2-,3-,6?/m1/s1	176.12410	C6H8O6	D-erythro-hexopyranose-2,3-diulose		chebi:55432		beilstein	8053948;	;formula	C6H8O6
chebi:92925				2-(trifluoromethyl)-10H-phenothiazine		C13H8F3NS	267.271	C1=CC=C2C(=C1)NC3=C(S2)C=CC(=C3)C(F)(F)F	InChI=1S/C13H8F3NS/c14-13(15,16)8-5-6-12-10(7-8)17-9-3-1-2-4-11(9)18-12/h1-7,17H	RKGYJVASTMCSHZ-UHFFFAOYSA-N				lincs	LSM-3173;	;formula	C13H8F3NS
chebi:94595				4-[(1S)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol		C11H17NO3	211.258	CC(C)NC[C@H](C1=CC(=C(C=C1)O)O)O	InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m1/s1	JWZZKOKVBUJMES-LLVKDONJSA-N				lincs	LSM-5503;	;formula	C11H17NO3
chebi:61844				beta-D-Galp-(1->4)-beta-D-GlcNAcp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp		beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc	707.62960	betaGal(1->4)betaGlcNAc(1->3)betaGal(1->4)betaGlc	C26H45NO21	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	Galb1-4GlcNAcb1-3Galb1-4Glcb	IEQCXFNWPAHHQR-OEMKBTDYSA-N	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O	InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(46-25-18(39)15(36)12(33)7(2-28)43-25)10(5-31)45-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-9(4-30)42-23(41)17(38)16(21)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23-,24+,25+,26+/m1/s1	Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta		chebi:60239		pmid	18678667	7521740	19443021	25568069;	;formula	C26H45NO21;	;reaxys	5470851
chebi:117125				N-[3-(1-azepanyl)propyl]-2-(4-morpholinyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide		432.581	InChI=1S/C22H32N4O3S/c27-20(23-8-5-11-25-9-3-1-2-4-10-25)17-6-7-19-18(16-17)24-21(28)22(30-19)26-12-14-29-15-13-26/h6-7,16,22H,1-5,8-15H2,(H,23,27)(H,24,28)	C22H32N4O3S	C1CCCN(CC1)CCCNC(=O)C2=CC3=C(C=C2)SC(C(=O)N3)N4CCOCC4	DNEQSWPVLQJHOO-UHFFFAOYSA-N				lincs	LSM-28574;	;formula	C22H32N4O3S
chebi:69288				sodium(E)-((1R,4aS,4bS,8aS,10aS)-1-(2-((S)-5-methoxy-2-oxo-2,5-dihydrofuran-3-yl)ethyl)-4b,8,8,10a-tetramethyldecahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate		[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=C[C@@H](OC)OC4=O)\\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\\OS([O-])(=O)=O	C26H39NaO7S	InChI=1S/C26H40O7S.Na/c1-24(2)12-6-13-26(4)20(24)11-14-25(3)19(9-7-17-15-22(31-5)33-23(17)27)18(8-10-21(25)26)16-32-34(28,29)30;/h15-16,19-22H,6-14H2,1-5H3,(H,28,29,30);/q;+1/p-1/b18-16+;/t19-,20-,21-,22-,25+,26-;/m0./s1	518.63800	AANADYPLGVVCHK-DLQUUWTKSA-M				pmid	21827183;	;formula	C26H39NaO7S
chebi:44230		chebi:44226	chebi:12191		6-(alpha-D-glucosaminyl)-1D-myo-inositol		GLUCOSAMINYL-(ALPHA-6)-D-MYO-INOSITOL	341.31176	C12H23NO10	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside	6-O-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol	InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1	HEPUIGACZYVUCD-YZRQSVRMSA-N		chebi:35373		beilstein	5443429;	;drugbank	DB03779;	;pdbechem	MYG;	;kegg	G12396	C15658;	;formula	341.31176	C12H23NO10
chebi:124118				N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		OBYISRQTVLJVSP-GNMOFYLKSA-N	C30H41N5O5	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	551.678	InChI=1S/C30H41N5O5/c1-20-17-35(21(2)19-36)28(37)16-23-15-25(32-29(38)22-11-13-31-14-12-22)9-10-26(23)40-27(20)18-34(3)30(39)33-24-7-5-4-6-8-24/h9-15,20-21,24,27,36H,4-8,16-19H2,1-3H3,(H,32,38)(H,33,39)/t20-,21-,27+/m1/s1		chebi:25529		lincs	LSM-35560;	;formula	C30H41N5O5
chebi:97555				2-[(3S,6aS,8R,10aS)-1-(3,5-dichlorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC(=CC(=C3)Cl)Cl)O)O[C@H]1CC(=O)N4CCC5=CC=CC=C5C4	C27H30Cl2N2O5	533.444	RFSVTUPSJXWLCE-FQUZAXHOSA-N	InChI=1S/C27H30Cl2N2O5/c28-20-9-19(10-21(29)11-20)27(34)31-14-22(32)15-35-16-25-24(31)6-5-23(36-25)12-26(33)30-8-7-17-3-1-2-4-18(17)13-30/h1-4,9-11,22-25,32H,5-8,12-16H2/t22-,23+,24-,25+/m0/s1				lincs	LSM-8934;	;formula	C27H30Cl2N2O5
chebi:122926				N-[(1S,3S,4aR,9aS)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		LGHYMYOTKHNHQJ-FTJYFCJYSA-N	InChI=1S/C24H27N3O5/c28-13-21-23-19(9-17(31-21)10-22(29)26-11-14-3-4-14)18-8-16(5-6-20(18)32-23)27-24(30)15-2-1-7-25-12-15/h1-2,5-8,12,14,17,19,21,23,28H,3-4,9-11,13H2,(H,26,29)(H,27,30)/t17-,19+,21-,23-/m0/s1	437.489	C24H27N3O5	C1CC1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5				lincs	LSM-34369;	;formula	C24H27N3O5
chebi:74215				2-hydroxytetracosenoyl-CoA(4-)		C45H76N7O18P3S	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)[*]	2-OH-C24:1-CoA(4-)	1128.1095204	2-hydroxytetracosenoyl-coenzyme A(4-)	2-OH-tetracosenoyl-CoA(4-)	2-hydroxytetracosenoyl-CoA		chebi:77636		formula	C45H76N7O18P3S
chebi:97159				(2R,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile		C22H25N3OS	CCC1=CN=C(S1)N2[C@@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCCC4)CO	379.520	DBVJKEGLTFFIFT-PWRODBHTSA-N	InChI=1S/C22H25N3OS/c1-2-18-13-24-22(27-18)25-19(12-23)21(20(25)14-26)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h6,8-11,13,19-21,26H,2-5,7,14H2,1H3/t19-,20+,21+/m0/s1				lincs	LSM-8538;	;formula	C22H25N3OS
chebi:116907				N3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethylphenyl)-N7-(2-hydroxyethyl)-2-mercaptoimidazo[1,2-a]pyridin-4-ium-3,7-dicarboxamide		CC1=C(C=C(C=C1)N2C3=[N+](C=CC(=C3)C(=O)NCCO)C(=C2S)C(=O)NC4=CC=C(C=C4)OC(F)F)C	InChI=1S/C26H24F2N4O4S/c1-15-3-6-19(13-16(15)2)32-21-14-17(23(34)29-10-12-33)9-11-31(21)22(25(32)37)24(35)30-18-4-7-20(8-5-18)36-26(27)28/h3-9,11,13-14,26,33H,10,12H2,1-2H3,(H2-,29,30,34,35,37)/p+1	GJOJUPDTVUNMCX-UHFFFAOYSA-O	527.565	C26H25F2N4O4S				lincs	LSM-28358;	;formula	C26H25F2N4O4S
chebi:114419				6-(4-methoxyphenoxy)-2-imidazo[1,2-b]pyridazinecarboxylic acid ethyl ester		CCOC(=O)C1=CN2C(=N1)C=CC(=N2)OC3=CC=C(C=C3)OC	C16H15N3O4	FJHHOYYOUAKNQS-UHFFFAOYSA-N	InChI=1S/C16H15N3O4/c1-3-22-16(20)13-10-19-14(17-13)8-9-15(18-19)23-12-6-4-11(21-2)5-7-12/h4-10H,3H2,1-2H3	313.309		chebi:35618		lincs	LSM-25880;	;formula	C16H15N3O4
chebi:16720		chebi:19416	chebi:11469	chebi:11468	chebi:980		2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate		2-(beta-D-Glucosyl)-sn-glycerol 3-phosphate	PLJAVYDLNJODGD-VMQOHUEUSA-N	(2R)-2-(beta-D-glucopyranosyloxy)-3-hydroxypropyl dihydrogen phosphate	InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6-,7+,8-,9-/m1/s1	C9H19O11P	OC[C@H](COP(O)(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	334.21430				kegg	C10517;	;formula	C9H19O11P
chebi:125240				1-(2-phenylethenylsulfonyl)-2,3-dihydropyridin-6-one		InChI=1S/C13H13NO3S/c15-13-8-4-5-10-14(13)18(16,17)11-9-12-6-2-1-3-7-12/h1-4,6-9,11H,5,10H2	C1CN(C(=O)C=C1)S(=O)(=O)C=CC2=CC=CC=C2	263.314	C13H13NO3S	JKKSALWVHJQDDV-UHFFFAOYSA-N				lincs	LSM-36708;	;formula	C13H13NO3S
chebi:67216		chebi:43555		1-\{4-[(2-hydroxyethyl)carbamoyl]benzyl\}-1-methylpiperidinium		1-(4-{[(2-hydroxyethyl)amino]carbonyl}benzyl)-1-methylpiperidinium	N-((4'-((hydroxyethyl)carbamido)phenyl)methyl)-N-methylpiperidinium	N-(2-hydroxyethyl)-4-[(N-methylpiperidinio)methyl]benzamide	C[N+]1(CCCCC1)Cc1ccc(cc1)C(=O)NCCO	ICCNPEHLFRGOTO-UHFFFAOYSA-O	C16H25N2O2	1-{4-[(2-hydroxyethyl)carbamoyl]benzyl}-1-methylpiperidinium	277.38190	InChI=1S/C16H24N2O2/c1-18(10-3-2-4-11-18)13-14-5-7-15(8-6-14)16(20)17-9-12-19/h5-8,19H,2-4,9-13H2,1H3/p+1		chebi:22702	chebi:29347		pdb	1UWG;	;pdbechem	KHA;	;pmid	14988504;	;formula	C16H25N2O2
chebi:17890		chebi:24811	chebi:5910	chebi:14451		tryptophol		3-(2-hydroxyethyl)indole	1H-indole-3-ethanol	2-(indol-3-yl)ethanol	indole-3-ethanol	Indole-3-ethanol	1H-indolyl-3-ethanol	Tryptophanol	MBBOMCVGYCRMEA-UHFFFAOYSA-N	Tryptophol	InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2	2-(1H-indol-3-yl)ethanol	161.20040	OCCc1c[nH]c2ccccc12	C10H11NO		chebi:38467		wikipedia	Tryptophol;	;beilstein	125553;	;kegg	C00955;	;hmdb	HMDB03447;	;gmelin	142970;	;formula	C10H11NO;	;cas	526-55-6;	;reaxys	125553;	;pmid	24253838	16664264	12499363	24032669	23413824	19842066	10856636;	;knapsack	C00000114;	;metacyc	CPD-341
chebi:87473				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc		alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc	C80H134N4O58	alpha-L-fucosyl-(1->6)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-N-acetyl-beta-D-glucosamine	alpha-L-fucopyranosyl-(1->6)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	Fuca1-2Galb1-4GlcNAcb1-2Mana1-6(Fuca1-2Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4(Fuca1-6)GlcNAcb	Fucalpha1-2Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4(Fucalpha1-6)GlcNAcbeta	FNLMYNIIQNKLRW-GEYNMIEXSA-N	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc	2079.91200	InChI=1S/C80H134N4O58/c1-17-37(96)49(108)56(115)73(122-17)120-16-32-63(45(104)33(69(119)125-32)81-20(4)92)134-70-34(82-21(5)93)46(105)60(28(12-89)130-70)135-76-59(118)64(138-80-66(53(112)41(100)27(11-88)129-80)140-72-36(84-23(7)95)48(107)62(30(14-91)132-72)137-79-68(55(114)43(102)26(10-87)128-79)142-75-58(117)51(110)39(98)19(3)124-75)44(103)31(133-76)15-121-77-65(52(111)40(99)24(8-85)126-77)139-71-35(83-22(6)94)47(106)61(29(13-90)131-71)136-78-67(54(113)42(101)25(9-86)127-78)141-74-57(116)50(109)38(97)18(2)123-74/h17-19,24-80,85-91,96-119H,8-16H2,1-7H3,(H,81,92)(H,82,93)(H,83,94)(H,84,95)/t17-,18-,19-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-,53-,54-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64-,65-,66-,67+,68+,69+,70-,71-,72-,73+,74-,75-,76-,77-,78-,79-,80+/m0/s1	6-deoxy-alpha-L-galactopyranosyl-(1->6)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	Fucalpha1-2Galbeta1-4GlcNAcbeta1-2Manalpha1-6(Fucalpha1-2Galbeta1-4GlcNAcbeta1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4(Fucalpha1-6)GlcNAcbeta				pmid	25568069;	;formula	C80H134N4O58
chebi:68672				N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-)		N,N'-diacetyl-alpha-D-bacillosaminyl-diphospho-tritrans,heptacis-undecaprenol	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O	IUPUBECBZWCNJL-DBXODTDNSA-L	2,4-diacetamido-2,4,6-trideoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose	N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate	C65H106N2O11P2	1153.49150	InChI=1S/C65H108N2O11P2/c1-48(2)26-16-27-49(3)28-17-29-50(4)30-18-31-51(5)32-19-33-52(6)34-20-35-53(7)36-21-37-54(8)38-22-39-55(9)40-23-41-56(10)42-24-43-57(11)44-25-45-58(12)46-47-75-79(71,72)78-80(73,74)77-65-63(67-61(15)69)64(70)62(59(13)76-65)66-60(14)68/h26,28,30,32,34,36,38,40,42,44,46,59,62-65,70H,16-25,27,29,31,33,35,37,39,41,43,45,47H2,1-15H3,(H,66,68)(H,67,69)(H,71,72)(H,73,74)/p-2/b49-28+,50-30+,51-32+,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-,58-46-/t59-,62-,63-,64+,65-/m1/s1				pmid	16618123;	;formula	C65H106N2O11P2
chebi:104453				1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C27H39N5O4/c1-6-12-29-27(34)30-21-10-11-24-23(14-21)26(33)31(4)17-25(35-5)19(2)15-32(20(3)18-36-24)16-22-9-7-8-13-28-22/h7-11,13-14,19-20,25H,6,12,15-18H2,1-5H3,(H2,29,30,34)/t19-,20-,25-/m0/s1	C27H39N5O4	497.631	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C	FHXMSJACTAYBFY-RLSLOFABSA-N		chebi:24995		lincs	LSM-15817;	;formula	C27H39N5O4
chebi:48716				9,9'-di-cis-zeta-carotene		BIWLELKAFXRPDE-ZURBLSRNSA-N	(6E,10Z,12E,14E,16E,18E,20E,22Z,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene	C40H60	9-cis,9'-cis-7,8,7',8'-tetrahydro-psi,psi-carotene	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)CC\\C=C(/C)CCC=C(C)C	InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-	9,9'-di-cis-zeta-carotene	540.90440	(9-cis,9'-cis)-7,7',8,8'-tetrahydro-psi,psi-carotene		chebi:27362		cas	72746-33-9;	;beilstein	2341030;	;kegg	C15857;	;pmid	8617254;	;formula	C40H60
chebi:103707				(2S,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		XTWZIVUPDNYJMX-FYQCMVGJSA-N	C29H31FN4O3	502.581	InChI=1S/C29H31FN4O3/c1-20-16-34(21(2)19-35)29(36)26-13-24(7-6-22-5-4-12-31-14-22)15-32-28(26)37-27(20)18-33(3)17-23-8-10-25(30)11-9-23/h4-5,8-15,20-21,27,35H,16-19H2,1-3H3/t20-,21+,27+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)F)[C@H](C)CO				lincs	LSM-15051;	;formula	C29H31FN4O3
chebi:129493				1-[(1R,2aS,8bS)-2-[(2-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-methoxyethanone		COCC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C3=CC=CC=C3F)CO)C4=CC=CC=C41	FNVQGPHQAOFVNP-HBFSDRIKSA-N	384.402	C21H21FN2O4	InChI=1S/C21H21FN2O4/c1-28-12-19(26)23-10-17-20(14-7-3-5-9-16(14)23)18(11-25)24(17)21(27)13-6-2-4-8-15(13)22/h2-9,17-18,20,25H,10-12H2,1H3/t17-,18+,20+/m1/s1				lincs	LSM-41044;	;formula	C21H21FN2O4
chebi:58190				O-phosphonatoethanaminium(1-)		C2H7NO4P	SUHOOTKUPISOBE-UHFFFAOYSA-M	InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/p-1	O-phosphonatoethanaminium	2-azaniumylethyl phosphate	phosphoethanolamine	140.05500	[NH3+]CCOP([O-])([O-])=O	2-ammonioethyl phosphate				formula	C2H7NO4P
chebi:114278				1-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4-piperidinecarboxamide		C25H29N3O4S	C1CC(C2=CC=CC=C2C1)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC5=C(C=C4)NC(=O)CC5	InChI=1S/C25H29N3O4S/c29-24-11-8-19-16-20(9-10-22(19)26-24)33(31,32)28-14-12-18(13-15-28)25(30)27-23-7-3-5-17-4-1-2-6-21(17)23/h1-2,4,6,9-10,16,18,23H,3,5,7-8,11-15H2,(H,26,29)(H,27,30)	467.582	VNNCJTKVOGVWQA-UHFFFAOYSA-N				lincs	LSM-25738;	;formula	C25H29N3O4S
chebi:108373				2-oxo-3-benzo[h][1]benzopyrancarboxylic acid ethyl ester		268.265	CCOC(=O)C1=CC2=C(C3=CC=CC=C3C=C2)OC1=O	InChI=1S/C16H12O4/c1-2-19-15(17)13-9-11-8-7-10-5-3-4-6-12(10)14(11)20-16(13)18/h3-9H,2H2,1H3	C16H12O4	XIKGCKFVQRKFBP-UHFFFAOYSA-N				lincs	LSM-19749;	;formula	C16H12O4
chebi:111905				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide		458.551	UNFXJBAXVUFMAS-HOIFWPIMSA-N	InChI=1S/C24H34N4O5/c1-6-11-28-13-16(2)22(31-5)14-27(4)24(30)19-12-18(7-8-20(19)32-15-17(28)3)26-23(29)21-9-10-25-33-21/h7-10,12,16-17,22H,6,11,13-15H2,1-5H3,(H,26,29)/t16-,17-,22-/m0/s1	C24H34N4O5	CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NO3)OC[C@@H]1C)C)OC)C		chebi:24995		lincs	LSM-23318;	;formula	C24H34N4O5
chebi:63212				2-hydroxy-dAMP(2-)		2'-deoxyisoguanosine monophosphate(2-)	2'-deoxy-2-hydroxy-5'-O-phosphonatoadenosine	345.20530	Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1	GEQDRKVFKBSPSW-KVQBGUIXSA-L	2-hydroxy-dAMP	InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2/t4-,5+,6+/m0/s1	2'-deoxy-2-oxo-5'-O-phosphonato-3-hydroadenosine	C10H12N5O7P	2-HO-dAMP(2-)	2-OH-dAMP(2-)				pmid	11756418	10373420;	;formula	C10H12N5O7P
chebi:89233				SM(d16:1/24:1(15Z))		O(P(O)(=O)OCC[N+](C)(C)C)C[C@]([C@](\\C=C\\CCCCCCCCCCC)([H])O)([H])NC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O	InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-17-15-13-11-9-7-2/h19-20,36,38,43-44,48H,6-18,21-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/p+1/b20-19-,38-36+/t43-,44+/m0/s1	Sphingomyelin (d16:1/24:1(15Z))	C45H90N2O6P	{[(2S,3R,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]hexadec-4-en-1-yl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid	SPH(d16:1/24:1(15Z))	FOULCGVQZYQEQM-DNXGLLHMSA-O	786.181		chebi:82896	chebi:64583		hmdb	HMDB11694;	;pmid	18502191	20671299;	;formula	C45H90N2O6P
chebi:70510				15-hydroxyangustilobine A		C20H22N2O4	354.39970	VNWCDGXRGWDKHA-HSALFYBXSA-N	InChI=1S/C20H22N2O4/c1-3-18-11-22-9-8-20(18,24)19(12-26-18,17(23)25-2)16-14(10-22)13-6-4-5-7-15(13)21-16/h3-7,21,24H,1,8-12H2,2H3/t18-,19+,20-/m1/s1	COC(=O)[C@@]12CO[C@@]3(CN(CC[C@]13O)Cc1c2[nH]c2ccccc12)C=C				pmid	21043460;	;formula	C20H22N2O4
chebi:126568				(6S,7S,8S)-4-ethylsulfonyl-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C21H23FN2O4S	NXTMWYCSTWYSIE-SBHAEUEKSA-N	418.484	InChI=1S/C21H23FN2O4S/c1-2-29(27,28)23-11-18-21(19(13-25)24(18)20(26)12-23)15-8-6-14(7-9-15)16-4-3-5-17(22)10-16/h3-10,18-19,21,25H,2,11-13H2,1H3/t18-,19-,21+/m1/s1	CCS(=O)(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC(=CC=C4)F				lincs	LSM-38132;	;formula	C21H23FN2O4S
chebi:99581				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		484.499	ZGEAGHWTKPKCOK-YONGWMJJSA-N	InChI=1S/C25H28N2O8/c1-31-12-24(30)27-15-3-5-19-17(7-15)18-8-16(34-22(11-28)25(18)35-19)9-23(29)26-10-14-2-4-20-21(6-14)33-13-32-20/h2-7,16,18,22,25,28H,8-13H2,1H3,(H,26,29)(H,27,30)/t16-,18+,22+,25-/m1/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC5=C(C=C4)OCO5	C25H28N2O8				lincs	LSM-10960;	;formula	C25H28N2O8
chebi:119513				3-cyclopentyl-1-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		C26H36N4O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@H]1CN(C)C(=O)NC4CCCC4)[C@@H](C)CO	InChI=1S/C26H36N4O5S/c1-18-15-30(19(2)17-31)36(33,34)25-11-10-20(21-7-6-12-27-14-21)13-23(25)35-24(18)16-29(3)26(32)28-22-8-4-5-9-22/h6-7,10-14,18-19,22,24,31H,4-5,8-9,15-17H2,1-3H3,(H,28,32)/t18-,19-,24-/m0/s1	516.655	AOAVRGNJVMAOBU-JXQFQVJHSA-N		chebi:35618		lincs	LSM-30960;	;formula	C26H36N4O5S
chebi:126645				[(2S,3R)-6-(benzenesulfonyl)-1-(cyclopentylmethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol		426.574	C1CCC(C1)CN2[C@@H]([C@H](C23CN(C3)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5)CO	BSIGSQJJGCVKJX-DHIUTWEWSA-N	C24H30N2O3S	InChI=1S/C24H30N2O3S/c27-16-22-23(20-11-3-1-4-12-20)24(26(22)15-19-9-7-8-10-19)17-25(18-24)30(28,29)21-13-5-2-6-14-21/h1-6,11-14,19,22-23,27H,7-10,15-18H2/t22-,23-/m1/s1				lincs	LSM-38208;	;formula	C24H30N2O3S
chebi:115579				5-[[4-(diethylamino)anilino]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione		C22H24N4O3	392.452	CCN(CC)C1=CC=C(C=C1)NC=C2C(=O)NC(=O)N(C2=O)C3=CC=CC=C3C	YFRDTLCUPHRUGB-UHFFFAOYSA-N	InChI=1S/C22H24N4O3/c1-4-25(5-2)17-12-10-16(11-13-17)23-14-18-20(27)24-22(29)26(21(18)28)19-9-7-6-8-15(19)3/h6-14,23H,4-5H2,1-3H3,(H,24,27,29)				lincs	LSM-27036;	;formula	C22H24N4O3
chebi:119702				N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		C25H36N4O6	ZBLNAKCVTQSUGS-NNMXDRDESA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)CN3CCOCC3)[C@H](C)CO	488.578	InChI=1S/C25H36N4O6/c1-18-14-29(19(2)17-30)25(32)21-12-20(6-5-9-33-4)13-26-24(21)35-22(18)15-27(3)23(31)16-28-7-10-34-11-8-28/h12-13,18-19,22,30H,7-11,14-17H2,1-4H3/t18-,19+,22+/m0/s1				lincs	LSM-31147;	;formula	C25H36N4O6
chebi:125745				1-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-2-(dimethylamino)ethanone		CN(C)CC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=C(C=CC(=C5)F)F	C28H34F2N4O3	GQQZXCYXCIWXIH-XMMPIXPASA-N	512.592	InChI=1S/C28H34F2N4O3/c1-32(2)15-25(36)33-10-8-28(9-11-33)17-34(14-18-12-19(29)4-7-22(18)30)24(16-35)27-26(28)21-6-5-20(37-3)13-23(21)31-27/h4-7,12-13,24,31,35H,8-11,14-17H2,1-3H3/t24-/m1/s1				lincs	LSM-37314;	;formula	C28H34F2N4O3
chebi:111187				4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-N-(2-pyridinyl)butanamide		397.517	InChI=1S/C20H19N3O2S2/c1-14-7-9-15(10-8-14)13-16-19(25)23(20(26)27-16)12-4-6-18(24)22-17-5-2-3-11-21-17/h2-3,5,7-11,13H,4,6,12H2,1H3,(H,21,22,24)	CMRCYZLRSDSGMN-UHFFFAOYSA-N	C20H19N3O2S2	CC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCCC(=O)NC3=CC=CC=N3				lincs	LSM-22643;	;formula	C20H19N3O2S2
chebi:91063				phosphatidylethanolamine 43:6 zwitterion		PE(43:6) zwitterion	phosphatidylethanolamine(43:6) zwitterion	833.5935	PE 43:6 zwitterion	C48H84NO8P	[C@@H](COC(=O)*)(COP(OCC[NH3+])(=O)[O-])OC(=O)*		chebi:64612		formula	C48H84NO8P
chebi:84292				dithiocarbamate anions		CNS2R2	90.14800	[S-]C(=S)N([*])[*]				formula	CNS2R2
chebi:90979				5,20-DiHETE		336.466	C20H32O4	InChI=1S/C20H32O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8,10,12,15,19,21-22H,1,6-7,9,11,13-14,16-18H2,(H,23,24)/b4-2-,5-3-,10-8-,15-12+	(6E,8Z,11Z,14Z)-5,20-dihydroxyicosatetraenoic acid	IWYJGYZCHKEPCK-DHYYJNSCSA-N	C(=O)(O)CCCC(\\C=C\\C=C/C/C=C\\C/C=C\\CCCCCO)O	(6E,8Z,11Z,14Z)-5,20-dihydroxyicosa-6,8,11,14-tetraenoic acid	5,20-dihydroxy-6E,8Z,11Z,14Z-icosatetraenoic acid	20-Hydroxy-5-HETE		chebi:10615	chebi:72868		pmid	15364545	9675028;	;formula	C20H32O4;	;reaxys	24406270
chebi:70761				all-trans-retinyl stearate		(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl stearate	Vitamin A stearate	stearic acid, ester with retinol	O(15)-stearoylretinol	(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl octadecanoate	CCCCCCCCCCCCCCCCCC(=O)OC\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C	552.91360	YNGACJMSLZMZOX-FPFNAQAWSA-N	O-stearoyl-all-trans-retinol	retinol, 15-octadecanoate	retinol, octadeanoate	C38H64O2	InChI=1S/C38H64O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h22,24-25,28-30H,7-21,23,26-27,31-32H2,1-6H3/b25-22+,29-28+,33-24+,34-30+	Retinyl stearate		chebi:35748		cas	631-87-8;	;pmid	20205613	3384577	19060591	6478452	20857095	6885309	21043991	1971545	2746165	11137448	8641198	8157860	3954319	3240708	2123592	9920938;	;formula	C38H64O2;	;reaxys	3180538
chebi:64353				UDP-N-acetyl-alpha-D-glucosamine 3-phosphate(4-)		CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OP([O-])([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	UNAG-3P	InChI=1S/C17H28N3O20P3/c1-6(22)18-10-14(38-41(28,29)30)12(25)7(4-21)37-16(10)39-43(33,34)40-42(31,32)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,31,32)(H,33,34)(H,19,23,27)(H2,28,29,30)/p-4/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1	UDP-N-acetyl-alpha-D-glucosamine 3'-phosphate	C17H24N3O20P3	683.30180	OGVYJNPFVHQJJS-CFRASDGPSA-J				pmid	21445328;	;formula	C17H24N3O20P3
chebi:51204				oxacalix[4]arene		c1cc2cc(c1)oc1cccc(c1)oc1cccc(c1)oc1cccc(c1)o2	QHOWMEYTMINRGN-UHFFFAOYSA-N	InChI=1S/C24H16O4/c1-5-17-13-18(6-1)26-20-8-3-10-22(15-20)28-24-12-4-11-23(16-24)27-21-9-2-7-19(14-21)25-17/h1-16H	368.38144	C24H16O4	2,8,14,20-tetraoxapentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene				beilstein	1602072;	;formula	C24H16O4
chebi:8876				robinetin		Oc1ccc2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O	302.23570	SOEDEYVDCDYMMH-UHFFFAOYSA-N	C15H10O7	5-Deoxymyricetin	5-Hydroxyfisetin	InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H	3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one		chebi:52267		agr	IND500888184;	;kegg	C10177;	;formula	C15H10O7;	;cas	490-31-3;	;reaxys	308905;	;knapsack	C00001092;	;pmid	25313717	19914085	16132219	25482106
chebi:79140				oscr#18		InChI=1S/C17H32O6/c1-13-14(18)12-15(19)17(23-13)22-11-9-7-5-3-2-4-6-8-10-16(20)21/h13-15,17-19H,2-12H2,1H3,(H,20,21)/t13-,14+,15+,17+/m0/s1	11-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-undecanoic acid	11-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]undecanoic acid	GEMAYWCAMMUVTD-KLZNWCGWSA-N	C17H32O6	332.43240	C[C@@H]1O[C@@H](OCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O		chebi:25384		cas	1355682-09-5;	;smid	oscr%2318;	;pmid	22239548	22503501;	;formula	C17H32O6;	;reaxys	22233409
chebi:120855				N-(1,3-benzodioxol-5-yl)-3-methyl-6-phenyl-2-imidazo[2,1-b]thiazolecarboxamide		377.418	ZYBGAETWDZWPMW-UHFFFAOYSA-N	C20H15N3O3S	CC1=C(SC2=NC(=CN12)C3=CC=CC=C3)C(=O)NC4=CC5=C(C=C4)OCO5	InChI=1S/C20H15N3O3S/c1-12-18(19(24)21-14-7-8-16-17(9-14)26-11-25-16)27-20-22-15(10-23(12)20)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,21,24)				lincs	LSM-32298;	;formula	C20H15N3O3S
chebi:101596				2-[(2S,3S,6S)-3-[[(2-fluorophenyl)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid		309.290	InChI=1S/C15H16FNO5/c16-11-4-2-1-3-10(11)15(21)17-12-6-5-9(7-14(19)20)22-13(12)8-18/h1-6,9,12-13,18H,7-8H2,(H,17,21)(H,19,20)/t9-,12+,13-/m1/s1	C1=CC=C(C(=C1)C(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)O)F	QPJNNDOFKLWHFX-JIMOISOXSA-N	C15H16FNO5				lincs	LSM-12959;	;formula	C15H16FNO5
chebi:85525				O-pimelyl-L-carnitine		(R)-pimelylcarnitine	NTBUXPPQHCFLOM-LLVKDONJSA-N	303.35140	InChI=1S/C14H25NO6/c1-15(2,3)10-11(9-13(18)19)21-14(20)8-6-4-5-7-12(16)17/h11H,4-10H2,1-3H3,(H-,16,17,18,19)/t11-/m1/s1	C14H25NO6	(3R)-3-[(6-carboxyhexanoyl)oxy]-4-(trimethylazaniumyl)butanoate	C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCC(O)=O		chebi:75659	chebi:86084		hmdb	HMDB13328;	;formula	C14H25NO6
chebi:67369				5-hydroxy-6,7-dimethoxy-2-methylchromone		5-hydroxy-6,7-dimethoxy-2-methyl-4H-chromen-4-one	stellatin	COc1cc2oc(C)cc(=O)c2c(O)c1OC	236.22070	InChI=1S/C12H12O5/c1-6-4-7(13)10-8(17-6)5-9(15-2)12(16-3)11(10)14/h4-5,14H,1-3H3	C12H12O5	PJCFJNHVNWMRPD-UHFFFAOYSA-N		chebi:35618		reaxys	4466466;	;formula	C12H12O5;	;pmid	21542597
chebi:74132				N-[(17Z)-hexacosenoyl]sphinganine		N-hexacos-17cis-enoylsphinganine	N-C26:1-17Z-sphinganine	Cer(d18:0/26:1(17Z))	C44H87NO3	N-ximenoylsphinganine	(17Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacos-17-enamide	N-(17Z-hexacosenoyl)-dihydroceramide	N-ximenoyldihydrosphingosine	CTSPXOBSUIWAAB-SNMLQRCYSA-N	InChI=1S/C44H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,42-43,46-47H,3-16,19-41H2,1-2H3,(H,45,48)/b18-17-/t42-,43+/m0/s1	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC\\C=C/CCCCCCCC	N-[(17Z)-tetracosenoyl]dihydrosphingosine	N-[(17Z)-hexacosenoyl]dihydrosphingosine	678.16650	C26:1DH Cer		chebi:74162		hmdb	HMDB11772;	;formula	C44H87NO3;	;lipid_maps_instance	LMSP02020013
chebi:126957				(6S,7R,8R)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		SWSDLRUKDZMMNR-RZUBCFFCSA-N	InChI=1S/C23H26FN3O3/c1-2-11-25-23(30)26-12-19-22(20(14-28)27(19)21(29)13-26)17-5-3-15(4-6-17)16-7-9-18(24)10-8-16/h3-10,19-20,22,28H,2,11-14H2,1H3,(H,25,30)/t19-,20+,22-/m1/s1	C23H26FN3O3	CCCNC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)F	411.470				lincs	LSM-38520;	;formula	C23H26FN3O3
chebi:127009				4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(1-oxo-2-phenylethyl)amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		559.654	C32H37N3O6	NFIXFXCEHGPRBV-IEOSBIPESA-N	InChI=1S/C32H37N3O6/c1-21-17-35(22(2)20-36)31(38)27-16-26(33-30(37)15-23-7-5-4-6-8-23)13-14-28(27)41-29(21)19-34(3)18-24-9-11-25(12-10-24)32(39)40/h4-14,16,21-22,29,36H,15,17-20H2,1-3H3,(H,33,37)(H,39,40)/t21-,22-,29-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO		chebi:22160		lincs	LSM-38572;	;formula	C32H37N3O6
chebi:95415				N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		MOSVBDAIGOGSPE-XTGAJNFRSA-N	581.810	C30H51N3O6S	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CCCCC3	InChI=1S/C30H51N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h14-15,17,22-25,29,31,34H,6-13,16,18-21H2,1-5H3/t22-,23-,24-,29+/m1/s1		chebi:24995		lincs	LSM-6794;	;formula	C30H51N3O6S
chebi:58679				17-O-acetylajmalinium		SRISWFJLVRCABV-HUXZXPIYSA-O	InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/p+1/t12-,13-,16-,17-,18?,19-,20+,21+,22+/m0/s1	C22H29N2O3	369.47730	(17R,21alpha)-21-hydroxyajmalan-4-ium-17-yl acetate	[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)[NH+]1[C@H]1C[C@]4([C@H](OC(C)=O)C31)[C@H]2N(C)c1ccccc41				formula	C22H29N2O3
chebi:115061				N-(2,4-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-4-oxo-5-pyrazolo[3,4-d]pyrimidinyl]acetamide		C23H23N5O4	InChI=1S/C23H23N5O4/c1-14-5-6-16(9-15(14)2)28-22-18(11-25-28)23(30)27(13-24-22)12-21(29)26-19-8-7-17(31-3)10-20(19)32-4/h5-11,13H,12H2,1-4H3,(H,26,29)	433.461	CC1=C(C=C(C=C1)N2C3=C(C=N2)C(=O)N(C=N3)CC(=O)NC4=C(C=C(C=C4)OC)OC)C	NHANYQUWFGOOMZ-UHFFFAOYSA-N				lincs	LSM-26523;	;formula	C23H23N5O4
chebi:122370				2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]-N-(4-pyrimidinylmethyl)acetamide		CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCC3=NC=NC=C3	434.511	C20H26N4O5S	ZYZRAOAZZGCSLT-NZSAHSFTSA-N	InChI=1S/C20H26N4O5S/c1-14-2-5-17(6-3-14)30(27,28)24-18-7-4-16(29-19(18)12-25)10-20(26)22-11-15-8-9-21-13-23-15/h2-3,5-6,8-9,13,16,18-19,24-25H,4,7,10-12H2,1H3,(H,22,26)/t16-,18+,19-/m1/s1				lincs	LSM-33813;	;formula	C20H26N4O5S
chebi:34823				Linopirdine		O=C1N(c2ccccc2C1(Cc1ccncc1)Cc1ccncc1)c1ccccc1	InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2	YEJCDKJIEMIWRQ-UHFFFAOYSA-N	C26H21N3O	391.465	Linopirdine				cas	105431-72-9;	;lincs	LSM-3317;	;kegg	D04741	C13780;	;formula	C26H21N3O
chebi:93869				4-[(4,5-diphenyl-2-oxazolyl)thio]-1-(4-nitrophenyl)butane-1,3-diol		InChI=1S/C25H22N2O5S/c28-21(15-22(29)17-11-13-20(14-12-17)27(30)31)16-33-25-26-23(18-7-3-1-4-8-18)24(32-25)19-9-5-2-6-10-19/h1-14,21-22,28-29H,15-16H2	462.520	C1=CC=C(C=C1)C2=C(OC(=N2)SCC(CC(C3=CC=C(C=C3)[N+](=O)[O-])O)O)C4=CC=CC=C4	AVXZWYCDHOFEQY-UHFFFAOYSA-N	C25H22N2O5S				lincs	LSM-4443;	;formula	C25H22N2O5S
chebi:69779				chlorajaponilide C		InChI=1S/C41H48O14/c1-17(14-42)9-30(45)54-16-40(50)25-12-24(25)38(3)26(40)13-23-21(15-53-29(44)8-7-28(43)51-5)37(49)55-41(23)27(38)11-20-19-10-22(19)39(4)32(20)33(41)31(34(46)35(39)47)18(2)36(48)52-6/h9,19,22,24-27,33,35,42,47,50H,7-8,10-16H2,1-6H3/b17-9+,31-18-/t19-,22-,24-,25+,26-,27+,33+,35+,38+,39+,40+,41+/m1/s1	C41H48O14	764.81140	[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\\C(=C(\\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@](O)(COC(=O)\\C=C(/C)CO)[C@]2([H])CC2=C(COC(=O)CCC(=O)OC)C(=O)O[C@]312	BZYXGNOWZQQMDJ-JGJIUCFZSA-N				pmid	21650224;	;formula	C41H48O14
chebi:24096				dihydroxy(methyl)silanecarbaldehyde		dihydroxy(methyl)silanecarbaldehyde	InChI=1S/C2H6O3Si/c1-6(4,5)2-3/h2,4-5H,1H3	formylmethylsilanediol	DHHPRNWPVSICIS-UHFFFAOYSA-N	C2H6O3Si	106.15274	[H]C(=O)[Si](C)(O)O				um-bbd_compid	c0573;	;formula	C2H6O3Si
chebi:98855				2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[(3-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide		InChI=1S/C28H29N3O5/c1-35-23-9-5-8-22(16-23)30-28(34)31-25-15-14-24(36-26(25)18-32)17-27(33)29-21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-16,24-26,32H,17-18H2,1H3,(H,29,33)(H2,30,31,34)/t24-,25-,26+/m0/s1	C28H29N3O5	HIZAXMBYTZOIAT-KKUQBAQOSA-N	487.548	COC1=CC=CC(=C1)NC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4				lincs	LSM-10234;	;formula	C28H29N3O5
chebi:64287				17-hydroxylupanine		C15H24N2O2	264.36330	17-hydroxyspartein-2-one	[H][C@@]12CN3C(=O)CCC[C@]3([H])[C@@]([H])(C1)C(O)N1CCCC[C@@]21[H]	LCORZQTZVFOPGT-IZADBBIGSA-N	InChI=1S/C15H24N2O2/c18-14-6-3-5-13-11-8-10(9-17(13)14)12-4-1-2-7-16(12)15(11)19/h10-13,15,19H,1-9H2/t10-,11+,12-,13+,15?/m0/s1		chebi:73080		cas	15043-17-1;	;metacyc	CPD-13928;	;pmid	1656935	5945524;	;formula	C15H24N2O2;	;reaxys	5959682
chebi:73571				Leu-Phe-Asp		393.43420	L-leucyl-L-phenylalanyl-L-aspartic acid	C19H27N3O6	ZAVCJRJOQKIOJW-KKUMJFAQSA-N	InChI=1S/C19H27N3O6/c1-11(2)8-13(20)17(25)21-14(9-12-6-4-3-5-7-12)18(26)22-15(19(27)28)10-16(23)24/h3-7,11,13-15H,8-10,20H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t13-,14-,15-/m0/s1	LFD	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O	L-F-D	L-Leu-L-Phe-L-Asp		chebi:47923		formula	C19H27N3O6
chebi:127545				[(8S,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		481.652	InChI=1S/C27H35N3O3S/c1-21-9-4-5-11-26(21)34(32,33)29-17-6-7-18-30-24(19-29)27(25(30)20-31)23-14-12-22(13-15-23)10-8-16-28(2)3/h4-5,9,11-15,24-25,27,31H,6-7,16-20H2,1-3H3/t24-,25+,27+/m1/s1	CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C#CCN(C)C	OWCQDSOVMCWDRH-OBDYRVMHSA-N	C27H35N3O3S				lincs	LSM-39103;	;formula	C27H35N3O3S
chebi:9763				trovafloxacin		InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16+	N[C@H]1[C@@H]2CN(C[C@H]12)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F	trovafloxacine	416.35330	trovafloxacin	7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid	trovafloxacino	WVPSKSLAZQPAKQ-CDMJZVDBSA-N	trovafloxacinum	C20H15F3N4O3		chebi:25384	chebi:33709	chebi:38582		wikipedia	Trovafloxacin;	;kegg	C07664	D08654;	;hmdb	HMDB14823;	;formula	C20H15F3N4O3;	;cas	147059-72-1;	;drugbank	DB00685;	;pmid	20022474	20462743	24097668	22305082	20655887	21151465	24525298	23727874	20538741;	;reaxys	8172628
chebi:32009				Pipradrol hydrochloride		Pipradrol hydrochloride	C18H21NO.HCl				cas	71-78-3;	;kegg	D01876;	;formula	C18H21NO.HCl
chebi:48666				D-xylo-hexos-2-ulose		(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexanal	C6H10O6	178.14000	DCNMIDLYWOTSGK-SRQIZXRXSA-N	D-xylo-hexos-2-ulose	InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5+,6+/m1/s1	[H]C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)CO		chebi:48664		beilstein	9048545;	;formula	C6H10O6
chebi:35638				18-oxayohimban		[H][C@@]12CCOC[C@@]1([H])CN1CCc3c([nH]c4ccccc34)[C@]1([H])C2	GAGIJETXYAHUIP-AHIWAGSCSA-N	18-oxayohimban	(4aR,13bS,14aR)-1,2,4a,5,7,8,13,13b,14,14a-decahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizine	282.38016	C18H22N2O	oxayohimban	InChI=1S/C18H22N2O/c1-2-4-16-14(3-1)15-5-7-20-10-13-11-21-8-6-12(13)9-17(20)18(15)19-16/h1-4,12-13,17,19H,5-11H2/t12-,13+,17-/m0/s1				formula	C18H22N2O
chebi:118371				2-[(2S,5R,6R)-5-[[(2-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(phenylmethyl)acetamide		SDPGYCOKVZGVFV-DBVUQKKJSA-N	415.459	C1C[C@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC=CC=C2)CO)NC(=O)NC3=CC=CC=C3F	InChI=1S/C22H26FN3O4/c23-17-8-4-5-9-18(17)25-22(29)26-19-11-10-16(30-20(19)14-27)12-21(28)24-13-15-6-2-1-3-7-15/h1-9,16,19-20,27H,10-14H2,(H,24,28)(H2,25,26,29)/t16-,19+,20-/m0/s1	C22H26FN3O4				lincs	LSM-29820;	;formula	C22H26FN3O4
chebi:123925				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide		IQQRIWPPTLHHIL-BZSNNMDCSA-N	C1COCCN1C(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=C3	C20H26N2O5	374.432	InChI=1S/C20H26N2O5/c23-14-18-17(21-19(24)12-15-4-2-1-3-5-15)7-6-16(27-18)13-20(25)22-8-10-26-11-9-22/h1-7,16-18,23H,8-14H2,(H,21,24)/t16-,17-,18-/m0/s1		chebi:22160		lincs	LSM-35367;	;formula	C20H26N2O5
chebi:116441				N-(3-hydroxyphenyl)-2-[[4-methyl-5-[4-(4-morpholinylsulfonyl)phenyl]-1,2,4-triazol-3-yl]thio]acetamide		C21H23N5O5S2	InChI=1S/C21H23N5O5S2/c1-25-20(15-5-7-18(8-6-15)33(29,30)26-9-11-31-12-10-26)23-24-21(25)32-14-19(28)22-16-3-2-4-17(27)13-16/h2-8,13,27H,9-12,14H2,1H3,(H,22,28)	AVKUFZPTBDCXRO-UHFFFAOYSA-N	CN1C(=NN=C1SCC(=O)NC2=CC(=CC=C2)O)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4	489.571				lincs	LSM-27895;	;formula	C21H23N5O5S2
chebi:131978				(5aS)-5,5a-dihydrophenazine-1,6-dicarboxylate		C14H8N2O4	InChI=1S/C14H10N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6,11,16H,(H,17,18)(H,19,20)/p-2/t11-/m0/s1	C1=CC=C([C@]2(C1=NC=3C(=CC=CC3N2)C(=O)[O-])[H])C(=O)[O-]	(5aS)-5,5a-dihydrophenazine-1,6-dicarboxylate	268.225	INPMVLIHPFWVLB-NSHDSACASA-L		chebi:28965		pmid	23897464;	;formula	C14H8N2O4;	;metacyc	CPD-19104
chebi:39758				(2S)-2-[3-(aminomethyl)phenyl]-3-[(S)-\{(1R)-1-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-methylpropyl\}(hydroxy)phosphoryl]propanoic acid		512.54162	C20H25N4O6PS2	(2S)-2-[3-(aminomethyl)phenyl]-3-[(S)-{(1R)-1-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-methylpropyl}(hydroxy)phosphoryl]propanoic acid	[H]OC(=O)[C@]([H])(c1c([H])c([H])c([H])c(c1[H])C([H])([H])N([H])[H])C([H])([H])[P@](=O)(O[H])[C@@]([H])(N([H])S(=O)(=O)c1c([H])c([H])c([H])c2nsnc12)C([H])(C([H])([H])[H])C([H])([H])[H]	(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(S)-{(1R)-1-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-METHYLPROPYL}(HYDROXY)PHOSPHORYL]PROPANOIC ACID	JQWWNMPDAALMKI-HNAYVOBHSA-N	InChI=1S/C20H25N4O6PS2/c1-12(2)19(24-33(29,30)17-8-4-7-16-18(17)23-32-22-16)31(27,28)11-15(20(25)26)14-6-3-5-13(9-14)10-21/h3-9,12,15,19,24H,10-11,21H2,1-2H3,(H,25,26)(H,27,28)/t15-,19+/m0/s1		chebi:35358		pdbechem	281;	;formula	C20H25N4O6PS2
chebi:122515				1-(3,5-dichlorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H30Cl2N4O4	509.426	WLELUPNUISGFRW-HLFMIMNKSA-N	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H30Cl2N4O4/c1-14-11-27-15(2)13-34-21-10-18(5-6-20(21)23(31)30(3)12-22(14)33-4)28-24(32)29-19-8-16(25)7-17(26)9-19/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15-,22+/m1/s1		chebi:24995		lincs	LSM-33958;	;formula	C24H30Cl2N4O4
chebi:108880				1-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		InChI=1S/C30H35FN4O6S/c1-20-17-35(21(2)19-36)29(37)16-22-15-25(33-30(38)32-24-7-5-4-6-8-24)11-14-27(22)41-28(20)18-34(3)42(39,40)26-12-9-23(31)10-13-26/h4-15,20-21,28,36H,16-19H2,1-3H3,(H2,32,33,38)/t20-,21-,28+/m0/s1	WWNAWZZZIRHUSD-YHGPEZAFSA-N	C30H35FN4O6S	598.688	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO		chebi:35358		lincs	LSM-20279;	;formula	C30H35FN4O6S
chebi:99324				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		InChI=1S/C28H34N2O6/c1-17(18-5-3-2-4-6-18)29-26(32)15-21-14-23-22-13-20(30-28(33)19-9-11-34-12-10-19)7-8-24(22)36-27(23)25(16-31)35-21/h2-8,13,17,19,21,23,25,27,31H,9-12,14-16H2,1H3,(H,29,32)(H,30,33)/t17-,21+,23-,25-,27+/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	ISBRQPNQXSURAN-AKGJGXJDSA-N	C28H34N2O6	494.580				lincs	LSM-10703;	;formula	C28H34N2O6
chebi:123912				1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		582.775	SIHQACFNVCTPOW-ANKKVJNISA-N	InChI=1S/C33H50N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h7-9,13-16,18,23-26,31,38H,10-12,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25+,26-,31+/m1/s1	C33H50N4O5	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3		chebi:24995		lincs	LSM-35354;	;formula	C33H50N4O5
chebi:110138				(2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		IGKRWIJRXULJPM-CSODHUTKSA-N	InChI=1S/C22H27N3O4S/c1-16-14-25(17(2)15-26)30(27,28)22-7-6-19(5-4-18-8-10-24-11-9-18)12-20(22)29-21(16)13-23-3/h6-12,16-17,21,23,26H,13-15H2,1-3H3/t16-,17+,21+/m0/s1	C22H27N3O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@@H]1CNC)[C@H](C)CO	429.534		chebi:35618		lincs	LSM-21565;	;formula	C22H27N3O4S
chebi:83217				albomycin epsilon		VQCJCCMAGPCDIK-DFBZBFILSA-N	CC(=O)N1CCC[C@H](N)C(=O)N[C@H]2CCCN(O[Fe](O1)ON(CCC[C@H](NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)[C@H]1S[C@H]([C@H](O)[C@H]1O)n1ccc(=N)n(C)c1=O)C(O)=O)C(C)=O)C(C)=O	C36H56FeN11O17S	iron(3+) N(5)-acetyl-N(5)-oxido-L-ornithyl-N(5)-acetyl-N(5)-oxido-L-ornithyl-N(5)-acetyl-N(5)-oxido-L-ornithyl-L-seryl-(3S)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(4-imino-3-methyl-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrothiophen-2-yl]-D-serine	albomycin (epsilon)	InChI=1S/C36H56N11O17S.Fe/c1-17(49)45(62)12-5-8-20(37)30(55)39-21(9-6-13-46(63)18(2)50)31(56)40-22(10-7-14-47(64)19(3)51)32(57)41-23(16-48)33(58)42-25(35(59)60)26(52)29-27(53)28(54)34(65-29)44-15-11-24(38)43(4)36(44)61;/h11,15,20-23,25-29,34,38,48,52-54H,5-10,12-14,16,37H2,1-4H3,(H,39,55)(H,40,56)(H,41,57)(H,42,58)(H,59,60);/q-3;+3/t20-,21-,22-,23-,25+,26-,27+,28+,29+,34+;/m0./s1	[N(5)-acetyl-N(5)-(hydroxy-kappaO)-L-ornithyl-N(5)-acetyl-N(5)-(hydroxy-kappaO)-L-ornithyl-N(5)-acetyl-N(5)-(hydroxy-kappaO)-L-ornithyl-L-seryl-(3S)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(4-imino-3-methyl-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrothiophen-2-yl]-D-serinato(3-)]iron	1002.80300		chebi:28163		formula	C36H56FeN11O17S
chebi:52889				QSY21 succinimidyl ester(1+)		779.87900	2-[6-(1,3-dihydro-2H-isoindol-2-yl)-9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-3H-xanthen-3-ylidene]-2,3-dihydro-1H-isoindolium	C45H39N4O7S	InChI=1S/C45H39N4O7S/c50-42-17-18-43(51)49(42)56-45(52)29-19-21-48(22-20-29)57(53,54)41-12-6-5-11-38(41)44-36-15-13-34(46-25-30-7-1-2-8-31(30)26-46)23-39(36)55-40-24-35(14-16-37(40)44)47-27-32-9-3-4-10-33(32)28-47/h1-16,23-24,29H,17-22,25-28H2/q+1	LCFGPDFLDYPBCY-UHFFFAOYSA-N	O=C1CCC(=O)N1OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1C1=c2ccc(cc2Oc2cc(ccc12)N1Cc2ccccc2C1)=[N+]1Cc2ccccc2C1				formula	C45H39N4O7S
chebi:92453				N-(2,3-dihydro-1H-inden-5-yl)-2-[(6-fluoro-4-oxo-3-phenyl-2-quinazolinyl)thio]acetamide		445.511	C1CC2=C(C1)C=C(C=C2)NC(=O)CSC3=NC4=C(C=C(C=C4)F)C(=O)N3C5=CC=CC=C5	SCRWXNXQELSFHK-UHFFFAOYSA-N	InChI=1S/C25H20FN3O2S/c26-18-10-12-22-21(14-18)24(31)29(20-7-2-1-3-8-20)25(28-22)32-15-23(30)27-19-11-9-16-5-4-6-17(16)13-19/h1-3,7-14H,4-6,15H2,(H,27,30)	C25H20FN3O2S				lincs	LSM-2563;	;formula	C25H20FN3O2S
chebi:18358		chebi:40342	chebi:12268	chebi:12715	chebi:27330	chebi:101063	chebi:10068	chebi:27331	chebi:21960		methoxsalen		8-MP	O-Methylxanthotoxol	9-methoxy-7H-furo[3,2-g]chromen-7-one	Oxsoralen	QXKHYNVANLEOEG-UHFFFAOYSA-N	O-methylxanthotoxol	Meladinine	8-Methoxyfuranocoumarin	Ultra Mop	Xanthotoxin	COc1c2occc2cc2ccc(=O)oc12	8-methoxypsoralen	C12H8O4	6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta-lactone	8-methoxy-2',3',6,7-furocoumarin	216.18950	METHOXSALEN	Methoxsalen	8-MOP	Uvadex	xanthotoxin	8-methoxy-[furano-3'.2':6.7-coumarin]	InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3	8-methoxy-4',5':6,7-furocoumarin	Meloxine	8-Methoxypsoralen	9-methoxy-7H-furo[3,2-g][1]benzopyran-7-one		chebi:35618		wikipedia	Methoxsalen;	;lincs	LSM-3410;	;kegg	D00139	C01864;	;formula	C12H8O4;	;cas	298-81-7;	;patent	US2889337;	;pdbechem	8MO;	;knapsack	C00000576;	;reaxys	196453;	;beilstein	196453;	;hmdb	HMDB14693;	;drugbank	DB00553;	;pmid	7945434	15009205
chebi:116683				LSM-28138		InChI=1S/C24H23NO8/c1-30-10-9-25-20(14-3-5-15(6-4-14)24(29)31-2)19(22(27)23(25)28)21(26)16-7-8-17-18(13-16)33-12-11-32-17/h3-8,13,19-20H,9-12H2,1-2H3	453.442	C24H23NO8	COCCN1C(C(C(=O)C1=O)C(=O)C2=CC3=C(C=C2)OCCO3)C4=CC=C(C=C4)C(=O)OC	ZROSETFGOOADCZ-UHFFFAOYSA-N				lincs	LSM-28138;	;formula	C24H23NO8
chebi:110761				N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		GJRFAEJZYRRRGG-IUKKYPGJSA-N	InChI=1S/C25H33N3O4/c1-17-14-27(3)18(2)16-32-22-12-11-20(26-24(29)19-9-7-6-8-10-19)13-21(22)25(30)28(4)15-23(17)31-5/h6-13,17-18,23H,14-16H2,1-5H3,(H,26,29)/t17-,18-,23+/m0/s1	439.548	C25H33N3O4	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-22205;	;formula	C25H33N3O4
chebi:102190				2-[(1R,3R,4aR,9aS)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCCC5	C29H37N3O5	CGDALBMFLMENHX-PHOYKXCNSA-N	InChI=1S/C29H37N3O5/c1-18(19-8-4-2-5-9-19)30-27(34)16-22-15-24-23-14-21(32-29(35)31-20-10-6-3-7-11-20)12-13-25(23)37-28(24)26(17-33)36-22/h2,4-5,8-9,12-14,18,20,22,24,26,28,33H,3,6-7,10-11,15-17H2,1H3,(H,30,34)(H2,31,32,35)/t18-,22+,24+,26+,28-/m0/s1	507.622				lincs	LSM-13548;	;formula	C29H37N3O5
chebi:113180				benzoic acid [5-(6-benzamido-9-purinyl)-3-fluoro-4-hydroxy-2-oxolanyl]methyl ester		477.445	GWEDRNOEFWYKJH-UHFFFAOYSA-N	C1=CC=C(C=C1)C(=O)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)COC(=O)C5=CC=CC=C5)F)O	InChI=1S/C24H20FN5O5/c25-17-16(11-34-24(33)15-9-5-2-6-10-15)35-23(19(17)31)30-13-28-18-20(26-12-27-21(18)30)29-22(32)14-7-3-1-4-8-14/h1-10,12-13,16-17,19,23,31H,11H2,(H,26,27,29,32)	C24H20FN5O5		chebi:36987		lincs	LSM-24591;	;formula	C24H20FN5O5
chebi:93877				2-(1H-isoindol-1-yl)acetic acid		175.184	WYXBWPATBKEJBZ-UHFFFAOYSA-N	C1=CC=C2C(N=CC2=C1)CC(=O)O	InChI=1S/C10H9NO2/c12-10(13)5-9-8-4-2-1-3-7(8)6-11-9/h1-4,6,9H,5H2,(H,12,13)	C10H9NO2		chebi:46867		lincs	LSM-4451;	;formula	C10H9NO2
chebi:53132				Se-methylselenocysteinium		183.09000	XDSSPSLGNGIIHP-UHFFFAOYSA-O	1-carboxy-2-(methylselanyl)ethanaminium	C4H10NO2Se	C[Se]CC([NH3+])C(O)=O	InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p+1				formula	C4H10NO2Se
chebi:27798		chebi:44199	chebi:7588	chebi:25551	chebi:116696		nitrobenzene		oil of mirbane	Nitrobenzene	LQNUZADURLCDLV-UHFFFAOYSA-N	Nitrobenzol	C6H5NO2	NITROBENZENE	123.10940	[O-][N+](=O)c1ccccc1	InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H	nitrobenzene				wikipedia	Nitrobenzene;	;um-bbd_compid	c0313;	;pdbechem	NBZ;	;kegg	C06813;	;formula	C6H5NO2;	;beilstein	507540;	;metacyc	BENZENE-NO2;	;reaxys	507540;	;cas	98-95-3;	;hmdb	HMDB41950;	;gmelin	50357;	;pmid	12595155	11304127
chebi:66533				subulatin		706.60160	C32H34O18	OCC(O)[C@H]1OC(=C[C@@H](OC(=O)\\C=C\\c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)[C@H]1OC(=O)\\C=C\\c1ccc(O)c(O)c1)C(O)=O	LMMUFUFTSHITNC-YJGIVPHDSA-N	2,6-anhydro-3-deoxy-6-(1,2-dihydroxyethyl)-5-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-O-{(2E)-3-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]prop-2-enoyl}-L-erythro-hex-2-enonic acid	InChI=1S/C32H34O18/c33-12-19(38)29-30(50-25(40)8-4-14-1-5-16(35)17(36)9-14)21(11-22(47-29)31(44)45)46-24(39)7-3-15-2-6-20(18(37)10-15)48-32-28(43)27(42)26(41)23(13-34)49-32/h1-11,19,21,23,26-30,32-38,41-43H,12-13H2,(H,44,45)/b7-3+,8-4+/t19?,21-,23-,26-,27+,28-,29-,30-,32-/m1/s1		chebi:65331	chebi:22798		pmid	11999396;	;formula	C32H34O18
chebi:60491		chebi:77666		magnesium protoporphyrin 13-monomethyl ester(1-)		JHTBRMHXRULRGV-NCCDZXNNSA-L	597.96600	magnesium protoporphyrinate 13-monomethyl ester	597.96590	C35H33MgN4O4	InChI=1S/C35H35N4O4.Mg/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26;/h8-9,14-17H,1-2,10-13H2,3-7H3,(H2-,36,37,38,39,40,41);/q-1;+2/p-2/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-;	COC(=O)CCc1c(C)c2C=C3C(C=C)=C(C)C4=[N+]3[Mg--]35n2c1C=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C4)n32)=[N+]51	Mg-protoporphyrin IX 13-monomethyl ester		chebi:35757		formula	C35H33MgN4O4	597.96600
chebi:106637				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		FNWJNXZWDLFJNZ-OUDXUNEISA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4	InChI=1S/C28H37N3O4/c1-19-15-31(16-21-8-6-5-7-9-21)20(2)18-35-25-13-12-23(29-27(32)22-10-11-22)14-24(25)28(33)30(3)17-26(19)34-4/h5-9,12-14,19-20,22,26H,10-11,15-18H2,1-4H3,(H,29,32)/t19-,20+,26+/m0/s1	479.612	C28H37N3O4		chebi:24995		lincs	LSM-17995;	;formula	C28H37N3O4
chebi:104005				N-[[3-(4-methylphenyl)-1-phenyl-4-pyrazolyl]methyl]-1-phenylmethanamine		353.460	InChI=1S/C24H23N3/c1-19-12-14-21(15-13-19)24-22(17-25-16-20-8-4-2-5-9-20)18-27(26-24)23-10-6-3-7-11-23/h2-15,18,25H,16-17H2,1H3	C24H23N3	CC1=CC=C(C=C1)C2=NN(C=C2CNCC3=CC=CC=C3)C4=CC=CC=C4	YGWSMQFKFPYRRP-UHFFFAOYSA-N				lincs	LSM-15359;	;formula	C24H23N3
chebi:117533				2-[(1R,3S,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCC4	417.499	C22H31N3O5	ZQPIRYHZQRYESG-ICSUOEFDSA-N	InChI=1S/C22H31N3O5/c1-25(2)20(27)11-15-10-17-16-9-14(24-22(28)23-13-5-3-4-6-13)7-8-18(16)30-21(17)19(12-26)29-15/h7-9,13,15,17,19,21,26H,3-6,10-12H2,1-2H3,(H2,23,24,28)/t15-,17-,19+,21+/m0/s1				lincs	LSM-28982;	;formula	C22H31N3O5
chebi:72646				(3R,4R)-7,2'-dihydroxy-4'-methoxyisoflavanol		C16H16O5	(3R,4R)-7,2'-dihydroxy-4'-methoxyisoflavanol	(3R,4R)-3-(2-hydroxy-4-methoxyphenyl)chromane-4,7-diol	InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16-/m0/s1	YZBBUYKPTHDZHF-BBRMVZONSA-N	288.29520	COc1ccc([C@@H]2COc3cc(O)ccc3[C@@H]2O)c(O)c1		chebi:71335		metacyc	CPD-3441;	;formula	C16H16O5
chebi:109965				1-[[(2R,3R)-8-(3-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		CCCNC(=O)N(C)C[C@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC(=C3)C#N)[C@@H](C)CO)C	C26H33N5O4	479.572	InChI=1S/C26H33N5O4/c1-5-9-28-26(34)30(4)15-23-17(2)14-31(18(3)16-32)25(33)22-11-21(13-29-24(22)35-23)20-8-6-7-19(10-20)12-27/h6-8,10-11,13,17-18,23,32H,5,9,14-16H2,1-4H3,(H,28,34)/t17-,18+,23+/m1/s1	YVWHEBSLRQSAGP-STSQHVNTSA-N				lincs	LSM-21392;	;formula	C26H33N5O4
chebi:78437				ganglioside GD3(2-)		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	1231.26960	C53H88N3O29R		chebi:88074		pmid	8195250;	;formula	C53H88N3O29R
chebi:127619				(6R,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C23H23N3O4/c1-30-12-2-3-16-4-6-17(7-5-16)22-19-13-25(14-21(28)26(19)20(22)15-27)23(29)18-8-10-24-11-9-18/h4-11,19-20,22,27H,12-15H2,1H3/t19-,20+,22+/m0/s1	DUFLBGPFMCCCEO-TUNNFDKTSA-N	405.447	COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4	C23H23N3O4				lincs	LSM-39176;	;formula	C23H23N3O4
chebi:28846		chebi:49966	chebi:10492	chebi:19241		dCDP		InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1	C9H15N3O10P2	deoxycytidine diphosphate	dCDP	2'-Deoxycytidine diphosphate	387.17700	2'-Deoxycytidine 5'-diphosphate	Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)n1	FTDHDKPUHBLBTL-SHYZEUOFSA-N	D-1beta-Ribofuranosylcytosine diphosphate	2'-deoxycytidine 5'-(trihydrogen diphosphate)		chebi:37037		wikipedia	Deoxycytidine_diphosphate;	;pdbechem	YYY;	;kegg	C00705;	;hmdb	HMDB01245;	;formula	C9H15N3O10P2;	;cas	800-73-7;	;metacyc	DCDP;	;pmid	22817898	2990252	22212996;	;reaxys	60648
chebi:97499				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-methoxybenzenesulfonamide		COC1=CC=CC=C1S(=O)(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)N3CCCCC3	424.513	LFPPDYCBOCBVHR-JZXOWHBKSA-N	C20H28N2O6S	InChI=1S/C20H28N2O6S/c1-27-17-7-3-4-8-19(17)29(25,26)21-16-10-9-15(28-18(16)14-23)13-20(24)22-11-5-2-6-12-22/h3-4,7-10,15-16,18,21,23H,2,5-6,11-14H2,1H3/t15-,16+,18-/m0/s1		chebi:35358		lincs	LSM-8878;	;formula	C20H28N2O6S
chebi:50262				2-(3-methylthiopropyl)malic acid		C8H14O5S	222.25976	CSCCCC(O)(CC(O)=O)C(O)=O	2-hydroxy-2-[3-(methylsulfanyl)propyl]butanedioic acid	MTPM	InChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)	2-(3'-Methylthio)propylmalate	WLOKFRZXOVZGIN-UHFFFAOYSA-N		chebi:50263		kegg	C17214;	;knapsack	C00007646;	;formula	C8H14O5S
chebi:28007		chebi:5246	chebi:21177		beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer		GalNAc-beta1->4(Neu5Ac-alpha2->3)Gal-beta1->3GlcNAc-beta1->3LacCer		chebi:36542		kegg	C06293;	;formula	
chebi:94028				2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetic acid		DCNGPDPUCQUBES-UHFFFAOYSA-N	C19H25NO4S	InChI=1S/C19H25NO4S/c1-25(23,24)20(12-18(21)22)17-4-2-16(3-5-17)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-12H2,1H3,(H,21,22)	363.473	CS(=O)(=O)N(CC(=O)O)C1=CC=C(C=C1)C23CC4CC(C2)CC(C4)C3		chebi:35358		lincs	LSM-4623;	;formula	C19H25NO4S
chebi:66343				(22S,24R)-3alpha-ureido-ergosta-4,6,8(14),22-tetraene		InChI=1S/C29H44N2O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(31-27(30)32)13-15-28(21,5)26(23)14-16-29(24,25)6/h7-10,17-20,22,24,26H,11-16H2,1-6H3,(H3,30,31,32)/b8-7+/t19-,20+,22+,24+,26-,28-,29+/m0/s1	1-[(3alpha,22E)-ergosta-4,6,8(14),22-tetraen-3-yl]urea	C29H44N2O	436.67250	QMRIXJXCSWHXLU-JEFNDHMRSA-N	CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CCC2=C3C=CC4=C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)NC(N)=O				pmid	11515573;	;formula	C29H44N2O;	;reaxys	9022305
chebi:82483				5-Methylangelicin		C12H8O3	200.19010	Cc1cc2occc2c2oc(=O)ccc12	InChI=1S/C12H8O3/c1-7-6-10-9(4-5-14-10)12-8(7)2-3-11(13)15-12/h2-6H,1H3	ZJVOHJVSTORGLI-UHFFFAOYSA-N				cas	73459-03-7;	;kegg	C19444;	;formula	C12H8O3
chebi:71561				beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc		GalNAcbeta1-4(Neu5Acalpha2-3)Galbeta1-4GlcNAcbeta	C33H55N3O24	Neu5Acalpha2-3(GalNAcbeta1-4)Galbeta1-4GlcNAcbeta	beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc	N-acetyl-alpha-neuraminyl-(2->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	GalNAcb1-4(Neu5Aca2-3)Galb1-4GlcNAcb	877.79550	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO	InChI=1S/C33H55N3O24/c1-9(41)34-17-12(44)4-33(32(52)53,59-27(17)20(46)13(45)5-37)60-28-24(50)31(57-25-15(7-39)54-29(51)18(23(25)49)35-10(2)42)56-16(8-40)26(28)58-30-19(36-11(3)43)22(48)21(47)14(6-38)55-30/h12-31,37-40,44-51H,4-8H2,1-3H3,(H,34,41)(H,35,42)(H,36,43)(H,52,53)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22+,23+,24+,25+,26-,27+,28+,29+,30-,31-,33-/m0/s1	DTYDBWNYKHOHEM-RTBMYYQPSA-N	N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine				pmid	19443021	25568069;	;formula	C33H55N3O24
chebi:69162				Apetaline B		C32H39N5O5	InChI=1S/C32H39N5O5/c1-20(2)27(37-19-35(4)21(3)31(37)40)32(41)36-17-15-26-28(36)30(39)34-25(18-23-8-6-5-7-9-23)29(38)33-16-14-22-10-12-24(42-26)13-11-22/h5-14,16,20-21,25-28H,15,17-19H2,1-4H3,(H,33,38)(H,34,39)/b16-14-/t21-,25-,26-,27-,28-/m0/s1	NHMXYUDLGWLVHY-DYLSSQNPSA-N	[H][C@]12CCN(C(=O)[C@H](C(C)C)N3CN(C)[C@@H](C)C3=O)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\\C=C/c1ccc(O2)cc1	573.68260		chebi:23449		pmid	22148241;	;formula	C32H39N5O5
chebi:109594				2-[4-[[3-[2-(1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-5-thiazolidinylidene]methyl]phenoxy]acetic acid		InChI=1S/C29H25N3O5S/c1-36-22-12-8-21(9-13-22)31-29-32(15-14-20-17-30-25-5-3-2-4-24(20)25)28(35)26(38-29)16-19-6-10-23(11-7-19)37-18-27(33)34/h2-13,16-17,30H,14-15,18H2,1H3,(H,33,34)	COC1=CC=C(C=C1)N=C2N(C(=O)C(=CC3=CC=C(C=C3)OCC(=O)O)S2)CCC4=CNC5=CC=CC=C54	WZPMXNLVZLIWBV-UHFFFAOYSA-N	C29H25N3O5S	527.593		chebi:25384		lincs	LSM-21022;	;formula	C29H25N3O5S
chebi:85129				ristocetin		2067.91710	VUOPFFVAZTUEGW-FBMDODLCSA-N	ristocetina	C95H110N8O44	COC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](N)c5ccc(O)c(Oc6cc4cc(O)c6C)c5)[C@H](O)c4ccc(Oc5cc3cc(Oc3ccc(cc3)[C@H]2O[C@@H]2C[C@@H](N)[C@@H](O)[C@H](C)O2)c5O[C@@H]2O[C@H](COC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc4)c2ccc(O)c(c2)-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc12	InChI=1S/C95H110N8O44/c1-30-47(109)18-37-20-49(30)139-50-19-35(9-16-46(50)108)59(97)84(125)102-64-68(113)33-5-11-40(12-6-33)137-52-21-38-22-53(81(52)145-95-83(76(121)72(117)56(143-95)29-134-91-78(123)73(118)67(112)32(3)136-91)147-94-82(75(120)71(116)55(27-105)142-94)146-92-77(122)69(114)48(110)28-133-92)138-41-13-7-34(8-14-41)80(144-57-25-44(96)66(111)31(2)135-57)65-89(130)101-63(90(131)132-4)43-23-39(106)24-51(140-93-79(124)74(119)70(115)54(26-104)141-93)58(43)42-17-36(10-15-45(42)107)60(85(126)103-65)98-87(128)62(38)99-86(127)61(37)100-88(64)129/h5-24,31-32,44,48,54-57,59-80,82-83,91-95,104-124H,25-29,96-97H2,1-4H3,(H,98,128)(H,99,127)(H,100,129)(H,101,130)(H,102,125)(H,103,126)/t31-,32-,44+,48+,54+,55-,56+,57+,59+,60+,61-,62+,63-,64+,65-,66-,67-,68+,69+,70+,71-,72+,73+,74-,75+,76-,77-,78+,79-,80+,82+,83+,91?,92-,93+,94-,95-/m0/s1		chebi:24396	chebi:24533		cas	1404-55-3;	;pmid	25323720	25359910	25701765;	;formula	C95H110N8O44
chebi:35828				arsenic(3+)		arsenic(III) cation	As	74.92160	arsenic(3+)	LULLIKNODDLMDQ-UHFFFAOYSA-N	InChI=1S/As/q+3	[As+3]	arsenic(3+) ion	As(3+)		chebi:35827		gmelin	40114;	;formula	As
chebi:114353				2-(thiophen-2-ylmethylidene)indene-1,3-dione		C14H8O2S	240.279	C1=CC=C2C(=C1)C(=O)C(=CC3=CC=CS3)C2=O	TWXXLVDSKBCTBT-UHFFFAOYSA-N	InChI=1S/C14H8O2S/c15-13-10-5-1-2-6-11(10)14(16)12(13)8-9-4-3-7-17-9/h1-8H		chebi:3992	chebi:24789		lincs	LSM-25813;	;formula	C14H8O2S
chebi:34593				Bufuralol		C16H23NO2	CCc1cccc2cc(oc12)C(O)CNC(C)(C)C	InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3	Bufuralol	261.360	SSEBTPPFLLCUMN-UHFFFAOYSA-N				cas	54340-62-4;	;kegg	C13769;	;formula	C16H23NO2
chebi:78270				2-oleoyl-sn-glycero-3-phosphate		1-lyso-2-oleoyl-phosphatidic acid	Lysophosphatidic acid(0:0/18:1n9)	1-lyso-2-oleoyl-sn-glycero-3-phosphate	(2R)-1-hydroxy-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate	LPA(0:0/18:1omega9)	ZOOLJLSXNRZLDH-GDCKJWNLSA-N	Lysophosphatidic acid(0:0/18:1)	Lysophosphatidic acid(18:1)	2-(9Z-octadecenoyl)-sn-glycero-3-phosphate	436.51980	LPA(0:0/18:1(9Z))	InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)28-20(18-22)19-27-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20-/m1/s1	2-(9Z-Octadecenoyl)-phosphatidic acid	LPA(0:0/18:1n9)	LPA(18:1)	2-Oleoyl-glycero-3-phosphate	Lysophosphatidic acid(0:0/18:1omega9)	2-(9Z)-octadecenoyl-sn-glycero-3-phosphate	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](CO)COP(O)(O)=O	C21H41O7P	LPA(0:0/18:1)		chebi:17936		reaxys	8172314;	;formula	C21H41O7P;	;lipid_maps_instance	LMGP10050014
chebi:582124				myriocin		ZZIKIHCNFWXKDY-GNTQXERDSA-N	InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1	Thermozymocidin	401.53750	C21H39NO6	(2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid	CCCCCCC(=O)CCCCCC\\C=C\\C[C@@H](O)[C@H](O)[C@@](N)(CO)C(O)=O	antibiotic ISP-I		chebi:59755	chebi:83925		wikipedia	Myriocin;	;beilstein	5113331;	;formula	C21H39NO6;	;cas	35891-70-4;	;pmid	23957439	15679316	24395529	24456332	23178537	24141140	23659342	23802886;	;reaxys	5113331
chebi:88027				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	WHOCPSIZCLMBGE-BNOWJEOZSA-N	InChI=1S/C90H150N6O66/c1-20(109)91-39-52(122)67(32(13-103)139-78(39)137)152-79-40(92-21(2)110)53(123)72(35(16-106)146-79)157-88-66(136)75(160-90-77(61(131)48(118)29(10-100)145-90)162-83-44(96-25(6)114)57(127)71(37(18-108)150-83)156-87-65(135)74(50(120)31(12-102)143-87)159-81-42(94-23(4)112)55(125)69(34(15-105)148-81)154-85-63(133)59(129)46(116)27(8-98)141-85)51(121)38(151-88)19-138-89-76(60(130)47(117)28(9-99)144-89)161-82-43(95-24(5)113)56(126)70(36(17-107)149-82)155-86-64(134)73(49(119)30(11-101)142-86)158-80-41(93-22(3)111)54(124)68(33(14-104)147-80)153-84-62(132)58(128)45(115)26(7-97)140-84/h26-90,97-108,115-137H,7-19H2,1-6H3,(H,91,109)(H,92,110)(H,93,111)(H,94,112)(H,95,113)(H,96,114)/t26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45+,46+,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62-,63-,64-,65-,66+,67-,68-,69-,70-,71-,72-,73+,74+,75+,76+,77+,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90-/m1/s1	2372.158	Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6(Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O[C@H]%11[C@@H]([C@H]([C@H]([C@H](O%11)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%12[C@@H]([C@H]([C@@H](O[C@@H]%12CO)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@@H]%13CO)O)NC(C)=O)O)NC(C)=O)O	Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	C90H150N6O66	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-6(Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb				pmid	25568069;	;formula	C90H150N6O66
chebi:126548				(2S,3R)-6-[cyclohexyl(oxo)methyl]-2-(hydroxymethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-1-carboxamide		C23H33N3O3	InChI=1S/C23H33N3O3/c1-2-13-24-22(29)26-19(14-27)20(17-9-5-3-6-10-17)23(26)15-25(16-23)21(28)18-11-7-4-8-12-18/h3,5-6,9-10,18-20,27H,2,4,7-8,11-16H2,1H3,(H,24,29)/t19-,20-/m1/s1	PSCGPEDQCGKLHW-WOJBJXKFSA-N	CCCNC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO	399.527				lincs	LSM-38112;	;formula	C23H33N3O3
chebi:114752				1-(3-methylphenyl)-3-(2-pyridinyl)thiourea		243.329	C13H13N3S	CC1=CC(=CC=C1)NC(=S)NC2=CC=CC=N2	PQYWQBHBAVCIGA-UHFFFAOYSA-N	InChI=1S/C13H13N3S/c1-10-5-4-6-11(9-10)15-13(17)16-12-7-2-3-8-14-12/h2-9H,1H3,(H2,14,15,16,17)				lincs	LSM-26214;	;formula	C13H13N3S
chebi:62962				aminopyralid		207.01400	4-Amino-3,6-dichloro-2-pyridinecarboxylic acid	NIXXQNOQHKNPEJ-UHFFFAOYSA-N	C6H4Cl2N2O2	InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)	Nc1cc(Cl)nc(C(O)=O)c1Cl	4-amino-3,6-dichloropyridine-2-carboxylic acid				wikipedia	Aminopyralid;	;cas	150114-71-9;	;formula	C6H4Cl2N2O2;	;agr	IND44442048	IND44149042	IND44442052;	;pmid	21413141;	;reaxys	11403922
chebi:106384				(2S,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C22H31N3O4/c1-15-13-25(16(2)14-26)21(27)18-10-17(6-9-22(28)7-4-5-8-22)11-24-20(18)29-19(15)12-23-3/h10-11,15-16,19,23,26,28H,4-5,7-8,12-14H2,1-3H3/t15-,16+,19+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@@H]1CNC)[C@H](C)CO	401.500	RMBUYXDJUXDIKM-FRQCXROJSA-N	C22H31N3O4		chebi:35618		lincs	LSM-17743;	;formula	C22H31N3O4
chebi:61030				TETA		2,2',2'',2'''-(1,4,8,11-tetraazacyclotetradecane-1,4,8,11-tetrayl)tetraacetic acid	C18H32N4O8	JVHROZDXPAUZFK-UHFFFAOYSA-N	OC(=O)CN1CCCN(CCN(CCCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O	InChI=1S/C18H32N4O8/c23-15(24)11-19-3-1-4-20(12-16(25)26)8-10-22(14-18(29)30)6-2-5-21(9-7-19)13-17(27)28/h1-14H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)	1,4,8,11-tetraazacyclotetradecane-N,N',N'',N'''-tetraacetic acid	432.46870				pmid	8772643;	;formula	C18H32N4O8
chebi:28030		chebi:6157	chebi:21196		L-2-amino-4-(hydroxymethylphosphinoyl)butanoic acid		IAJOBQBIJHVGMQ-BYPYZUCNSA-N	C5H12NO4P	L-phosphinothricin	L-2-Amino-4-(hydroxymethylphosphinyl)butanoate	InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1	CP(O)(=O)CC[C@H](N)C(O)=O	L-2-amino-4-(hydroxymethylphosphinyl)butanoate	181.127		chebi:83822		cas	35597-44-5;	;pdbechem	PPQ;	;kegg	C04650;	;knapsack	C00000797;	;formula	C5H12NO4P
chebi:94150				3-[[(5-bromo-3-pyridinyl)-oxomethyl]amino]propanoic acid		InChI=1S/C9H9BrN2O3/c10-7-3-6(4-11-5-7)9(15)12-2-1-8(13)14/h3-5H,1-2H2,(H,12,15)(H,13,14)	C1=C(C=NC=C1Br)C(=O)NCCC(=O)O	C9H9BrN2O3	UXDDCRYZCDOAEL-UHFFFAOYSA-N	273.083				lincs	LSM-4765;	;formula	C9H9BrN2O3
chebi:122292				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		InChI=1S/C21H28N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,10-11,14,16-19,24H,5,8-9,12-13H2,1H3,(H,22,25)(H,23,26)/t14-,17+,18-,19-/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3CCC3	DRBUEWBLJCFPHK-ZWQIFLOQSA-N	372.459	C21H28N2O4				lincs	LSM-33735;	;formula	C21H28N2O4
chebi:98835				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-methoxyacetamide		InChI=1S/C16H26N2O5/c1-22-11-15(20)17-13-6-5-12(23-14(13)10-19)9-16(21)18-7-3-2-4-8-18/h5-6,12-14,19H,2-4,7-11H2,1H3,(H,17,20)/t12-,13+,14+/m0/s1	BHRCWANBCSKYFS-BFHYXJOUSA-N	326.389	COCC(=O)N[C@@H]1C=C[C@H](O[C@@H]1CO)CC(=O)N2CCCCC2	C16H26N2O5				lincs	LSM-10214;	;formula	C16H26N2O5
chebi:109161				N-[1,4-dioxo-3-(1-pyridin-1-iumyl)-2-naphthalenyl]-2-thiophenesulfonamide		397.450	CMBUXPJABLCYJT-UHFFFAOYSA-O	InChI=1S/C19H12N2O4S2/c22-18-13-7-2-3-8-14(13)19(23)17(21-10-4-1-5-11-21)16(18)20-27(24,25)15-9-6-12-26-15/h1-12H/p+1	C19H13N2O4S2	C1=CC=[N+](C=C1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CS4				lincs	LSM-20558;	;formula	C19H13N2O4S2
chebi:92249				N-(4-fluoro-1,3-benzothiazol-2-yl)-2-thiophenecarboxamide		MASADMYAERVUKE-UHFFFAOYSA-N	C12H7FN2OS2	C1=CC(=C2C(=C1)SC(=N2)NC(=O)C3=CC=CS3)F	278.328	InChI=1S/C12H7FN2OS2/c13-7-3-1-4-8-10(7)14-12(18-8)15-11(16)9-5-2-6-17-9/h1-6H,(H,14,15,16)				lincs	LSM-2301;	;formula	C12H7FN2OS2
chebi:8776				ranitidine		ranitidina	(E)-N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}-N'-methyl-2-nitroethene-1,1-diamine	ranitidinum	CN\\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O	VMXUWOKSQNHOCA-UKTHLTGXSA-N	C13H22N4O3S	InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+	ranitidine	314.40400				wikipedia	Ranitidine;	;cas	66357-35-5;	;kegg	D00422;	;hmdb	HMDB01930;	;formula	C13H22N4O3S;	;patent	FR2384765	US4128658;	;beilstein	4327819;	;drugbank	DB00863;	;reaxys	4327819;	;pmid	19694603	18609122
chebi:92962				6-methoxy-1-methyl-3,4-dihydro-2H-pyrido[3,4-b]indole		214.264	PIRYBCJVLMHZOK-UHFFFAOYSA-N	CC1=C2C(=C3C=C(C=CC3=N2)OC)CCN1	C13H14N2O	InChI=1S/C13H14N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7,14H,5-6H2,1-2H3				lincs	LSM-3224;	;formula	C13H14N2O
chebi:7282				N-Formylderivatives		[*]NC=O	N-Formylderivatives	CH2NOR	44.033				kegg	C06049;	;formula	CH2NOR
chebi:129785				(2S,3S)-8-(1-cyclohexenyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		481.603	InChI=1S/C28H36FN3O3/c1-19-15-32(20(2)18-33)28(34)25-13-23(22-9-5-4-6-10-22)14-30-27(25)35-26(19)17-31(3)16-21-8-7-11-24(29)12-21/h7-9,11-14,19-20,26,33H,4-6,10,15-18H2,1-3H3/t19-,20-,26+/m0/s1	C28H36FN3O3	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC(=CC=C4)F)[C@@H](C)CO	AVFCLOVKAROERI-CUVVAGTFSA-N				lincs	LSM-41336;	;formula	C28H36FN3O3
chebi:125877				LSM-37444		QSJJIXXWPSYZRO-OQRYQMPQSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C	C23H31N3O5	429.510	InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-11-16(12-24)5-7-19(18)30-10-9-17-6-8-20(29-4)21(31-17)14-26(3)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17-,20-,21-/m0/s1		chebi:24995		lincs	LSM-37444;	;formula	C23H31N3O5
chebi:66579				lissoclibadin 1		2,2',2''-[1,2,9,10,14,15-hexamethoxy-3,8,13-tris(methylsulfanyl)tribenzo[c,f,i][1,2,5,8]tetrathiecine-4,7,12-triyl]tris(N,N-dimethylethanamine)	888.34100	COc1c(OC)c2sc3c(CCN(C)C)c(SC)c(OC)c(OC)c3sc3c(OC)c(OC)c(SC)c(CCN(C)C)c3ssc2c(CCN(C)C)c1SC	SYYGQWWWVKVZAF-UHFFFAOYSA-N	C39H57N3O6S7	InChI=1S/C39H57N3O6S7/c1-40(2)19-16-22-31(49-13)25(43-7)28(46-10)37-34(22)52-38-29(47-11)26(44-8)32(50-14)23(17-20-41(3)4)35(38)54-55-36-24(18-21-42(5)6)33(51-15)27(45-9)30(48-12)39(36)53-37/h16-21H2,1-15H3		chebi:35618	chebi:35683		pmid	17268087;	;formula	C39H57N3O6S7;	;reaxys	9892027
chebi:131552				3'-L-arginyl-AMP		3'-O-L-arginyladenosine 5'-monophosphate	3'-arginyl-AMP	3'-O-L-arginyl-AMP	NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CCCNC(=N)N)[C@H]3O	JAFMAYNQPYEUQD-TWBCTODHSA-N	InChI=1S/C16H26N9O8P/c17-7(2-1-3-21-16(19)20)15(27)33-11-8(4-31-34(28,29)30)32-14(10(11)26)25-6-24-9-12(18)22-5-23-13(9)25/h5-8,10-11,14,26H,1-4,17H2,(H2,18,22,23)(H4,19,20,21)(H2,28,29,30)/t7-,8+,10+,11+,14+/m0/s1	503.408	C16H26N9O8P	3'-O-L-arginyladenosine 5'-(dihydrogen phosphate)	3'-O-arginyl-AMP		chebi:27621	chebi:37096		formula	C16H26N9O8P
chebi:34644				clavulone III		C25H34O7	QXSYLWTUKSQQCP-XJHMFZNOSA-N	InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11+,22-13+/t21-,25-/m0/s1	CCCCC\\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C\\C=C\\[C@@H](CCC(=O)OC)OC(C)=O	methyl (4R,5E,7Z,14Z)-4,12-bis(acetyloxy)-9-oxo-12alpha-prosta-5,7,10,14-tetraen-1-oate	446.53326	Clavulone III		chebi:47622	chebi:36092	chebi:25248		kegg	C13813;	;formula	C25H34O7;	;lipid_maps_instance	LMFA03120003
chebi:40145				6-\{[1-(benzylsulfonyl)piperidin-4-yl]amino\}-3-(carboxymethoxy)thieno[3,2-b][1]benzothiophene-2-carboxylic acid		560.66534	6-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}-3-(CARBOXYMETHOXY)THIENO[3,2-B][1]BENZOTHIOPHENE-2-CARBOXYLIC ACID	UEELPALQXUYKFT-UHFFFAOYSA-N	InChI=1S/C25H24N2O7S3/c28-20(29)13-34-21-23-22(36-24(21)25(30)31)18-7-6-17(12-19(18)35-23)26-16-8-10-27(11-9-16)37(32,33)14-15-4-2-1-3-5-15/h1-7,12,16,26H,8-11,13-14H2,(H,28,29)(H,30,31)	[H]OC(=O)c1sc2c(sc3c([H])c(N([H])C4([H])C([H])([H])C([H])([H])N(C([H])([H])C4([H])[H])S(=O)(=O)C([H])([H])c4c([H])c([H])c([H])c([H])c4[H])c([H])c([H])c23)c1OC([H])([H])C(=O)O[H]		chebi:35692		pdbechem	598;	;formula	
chebi:130614				N-[[(2R,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide		C23H30N2O4	InChI=1S/C23H30N2O4/c1-29-14-21(27)24-12-19-22(20(13-26)25(19)23(28)18-10-11-18)17-8-6-16(7-9-17)15-4-2-3-5-15/h4,6-9,18-20,22,26H,2-3,5,10-14H2,1H3,(H,24,27)/t19-,20+,22+/m0/s1	QFILKHAMRPHMJJ-TUNNFDKTSA-N	398.496	COCC(=O)NC[C@H]1[C@H]([C@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4				lincs	LSM-42163;	;formula	C23H30N2O4
chebi:90197				PHA-665752		OYONTEXKYJZFHA-SSHUPFPWSA-N	C32H34Cl2N4O4S	PHA 665752	641.610	PHA665752	(3Z)-5-[(2,6-dichlorobenzyl)sulfonyl]-3-[(3,5-dimethyl-4-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one	InChI=1S/C32H34Cl2N4O4S/c1-19-29(35-20(2)30(19)32(40)38-14-6-7-21(38)17-37-12-3-4-13-37)16-24-23-15-22(10-11-28(23)36-31(24)39)43(41,42)18-25-26(33)8-5-9-27(25)34/h5,8-11,15-16,21,35H,3-4,6-7,12-14,17-18H2,1-2H3,(H,36,39)/b24-16-/t21-/m1/s1	ClC1=C(CS(C2=CC=3\\C(=C\\C=4NC(=C(C(=O)N5[C@@](CN6CCCC6)(CCC5)[H])C4C)C)\\C(=O)NC3C=C2)(=O)=O)C(Cl)=CC=C1		chebi:23697	chebi:51751	chebi:48611		cas	477575-56-7;	;pdbechem	PFY;	;pmid	18413809	23649759	17440059	21400509	19939254	24802404	26277884	18327775	20736805	15788682	16461907;	;formula	C32H34Cl2N4O4S;	;reaxys	14491744
chebi:100953				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-phenylmethanesulfonamide		C24H33N3O5S	475.603	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H33N3O5S/c1-17-13-25-18(2)15-32-22-11-10-20(12-21(22)24(28)27(3)14-23(17)31-4)26-33(29,30)16-19-8-6-5-7-9-19/h5-12,17-18,23,25-26H,13-16H2,1-4H3/t17-,18+,23+/m1/s1	ITUDOLAPOXZKHG-STSQHVNTSA-N		chebi:24995		lincs	LSM-12326;	;formula	C24H33N3O5S
chebi:107465				6-methyl-N2-(phenylmethyl)-N4-[(phenylmethylene)amino]pyrimidine-2,4-diamine		CC1=CC(=NC(=N1)NCC2=CC=CC=C2)NN=CC3=CC=CC=C3	TWMNSQGYKDIDRO-UHFFFAOYSA-N	317.388	C19H19N5	InChI=1S/C19H19N5/c1-15-12-18(24-21-14-17-10-6-3-7-11-17)23-19(22-15)20-13-16-8-4-2-5-9-16/h2-12,14H,13H2,1H3,(H2,20,22,23,24)		chebi:18000		lincs	LSM-18820;	;formula	C19H19N5
chebi:1472				3-chloro-cis,cis-muconic acid		ICMVYBXQDUXEEE-BXTBVDPRSA-N	C6H5ClO4	(E,Z)-3-chloro-2,4-hexadienedioic acid	(2E,4Z)-3-chlorohexa-2,4-dienedioic acid	3-Chloro-cis,cis-muconate	176.55420	InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1-,4-3+	OC(=O)\\C=C/C(Cl)=C\\C(O)=O		chebi:38428		cas	22752-96-1;	;beilstein	2082660;	;kegg	C03585;	;reaxys	2082660;	;formula	C6H5ClO4
chebi:70516				Scholaricine		C20H24N2O4	InChI=1S/C20H24N2O4/c1-10(23)12-9-22-7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)26-2)11(12)8-15(20)22/h3-5,10-12,15,21,23-24H,6-9H2,1-2H3/t10-,11-,12-,15-,20+/m0/s1	356.41560	GNCUCBQZLQLSOF-IGWMUPSQSA-N	[H][C@]1(CN2CC[C@@]34C(Nc5c(O)cccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])[C@H](C)O				pmid	21043460;	;formula	C20H24N2O4
chebi:126819				2-cyclopropyl-1-[(1S)-2-(2-cyclopropyl-1-oxoethyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		RXKCHXZGFSIKGE-JOCHJYFZSA-N	C27H35N3O4	465.586	InChI=1S/C27H35N3O4/c1-34-19-6-7-20-21(14-19)28-26-22(15-31)30(24(33)13-18-4-5-18)16-27(25(20)26)8-10-29(11-9-27)23(32)12-17-2-3-17/h6-7,14,17-18,22,28,31H,2-5,8-13,15-16H2,1H3/t22-/m1/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)C(=O)CC5CC5)C(=O)CC6CC6)CO				lincs	LSM-38382;	;formula	C27H35N3O4
chebi:86919				phenyl benzoate		FCJSHPDYVMKCHI-UHFFFAOYSA-N	benzoic acid phenyl ester	198.21730	diphenylcarboxylate	phenyl benzoate	InChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H	O=C(Oc1ccccc1)c1ccccc1	C13H10O2		chebi:36054		cas	93-99-2;	;pmid	25725955;	;formula	C13H10O2;	;reaxys	1566346
chebi:95541				1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		543.615	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@H](C)CO	C30H33N5O5	InChI=1S/C30H33N5O5/c1-20-17-35(21(2)19-36)29(37)26-14-23(9-8-22-10-12-31-13-11-22)16-32-28(26)40-27(20)18-34(3)30(38)33-24-6-5-7-25(15-24)39-4/h5-7,10-16,20-21,27,36H,17-19H2,1-4H3,(H,33,38)/t20-,21-,27+/m1/s1	IVQXIBZAZBUJJC-GNMOFYLKSA-N				lincs	LSM-6920;	;formula	C30H33N5O5
chebi:123470				1-(4-chlorophenyl)-3-[(2R,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		CRKZLQDDCDYEJL-QYZOEREBSA-N	C22H30ClN5O4	C1CCC(C1)(C2=CN(N=N2)CC[C@H]3CC[C@@H]([C@@H](O3)CO)NC(=O)NC4=CC=C(C=C4)Cl)O	463.958	InChI=1S/C22H30ClN5O4/c23-15-3-5-16(6-4-15)24-21(30)25-18-8-7-17(32-19(18)14-29)9-12-28-13-20(26-27-28)22(31)10-1-2-11-22/h3-6,13,17-19,29,31H,1-2,7-12,14H2,(H2,24,25,30)/t17-,18+,19+/m1/s1				lincs	LSM-34912;	;formula	C22H30ClN5O4
chebi:102647				N-[(2R,3R,6S)-6-[2-(4-cyclohexyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-methoxybenzenesulfonamide		InChI=1S/C23H34N4O5S/c1-31-21-9-5-6-10-23(21)33(29,30)25-19-12-11-18(32-22(19)16-28)13-14-27-15-20(24-26-27)17-7-3-2-4-8-17/h5-6,9-10,15,17-19,22,25,28H,2-4,7-8,11-14,16H2,1H3/t18-,19+,22-/m0/s1	478.607	HBWIVVUPODMQBV-JQVVWYNYSA-N	COC1=CC=CC=C1S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCN3C=C(N=N3)C4CCCCC4	C23H34N4O5S				lincs	LSM-13994;	;formula	C23H34N4O5S
chebi:81264				Norrubrofusarin		C14H10O5	Cc1cc(=O)c2c(O)c3c(O)cc(O)cc3cc2o1	RVRLLYKHCMHGKV-UHFFFAOYSA-N	InChI=1S/C14H10O5/c1-6-2-9(16)13-11(19-6)4-7-3-8(15)5-10(17)12(7)14(13)18/h2-5,15,17-18H,1H3	258.22620				kegg	C17671;	;formula	C14H10O5
chebi:63538				(Z)-4-glutaramidostilbene		FTXJWRRYLLRFMG-KTKRTIGZSA-N	cis-4-glutaramidostilbene	C19H19NO3	5-oxo-5-({4-[(Z)-2-phenylvinyl]phenyl}amino)pentanoic acid	OC(=O)CCCC(=O)Nc1ccc(cc1)\\C=C/c1ccccc1	309.35910	InChI=1S/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)/b10-9-	5-oxo-5-({4-[(Z)-2-phenylethenyl]phenyl}amino)pentanoic acid		chebi:35735	chebi:25384		pmid	11030644;	;formula	C19H19NO3
chebi:130443				(6R,7R,8S)-7-[4-(1-cyclopentenyl)phenyl]-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C24H25FN2O4S/c25-19-6-3-7-20(12-19)32(30,31)26-13-21-24(22(15-28)27(21)23(29)14-26)18-10-8-17(9-11-18)16-4-1-2-5-16/h3-4,6-12,21-22,24,28H,1-2,5,13-15H2/t21-,22+,24+/m0/s1	456.532	C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)S(=O)(=O)C5=CC=CC(=C5)F	DKXZRNXCWOKGFW-WMTXJRDZSA-N	C24H25FN2O4S				lincs	LSM-41992;	;formula	C24H25FN2O4S
chebi:132394				hypoglaunine C		C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C=5C=CC=CC5)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C(C1C)C=CN=C6)=O)(C)O4)C)[H])=O)(O)C	883.846	C43H49NO19	MOTYOVLJDKAHIA-SWFKUUAOSA-N	InChI=1S/C43H49NO19/c1-20-27-15-16-44-17-28(27)37(51)56-18-39(7)29-30(57-22(3)46)34(59-24(5)48)42(19-55-21(2)45)35(60-25(6)49)31(61-36(50)26-13-11-10-12-14-26)33(62-38(52)40(20,8)53)41(9,54)43(42,63-39)32(29)58-23(4)47/h10-17,20,29-35,53-54H,18-19H2,1-9H3/t20?,29-,30-,31+,32-,33+,34-,35+,39+,40?,41+,42-,43+/m1/s1		chebi:36054	chebi:25106	chebi:47622		pmid	10757718	23252270;	;formula	C43H49NO19;	;reaxys	8105598
chebi:39418				straight-chain saturated fatty acid		straight-chain saturated fatty acid	straight-chain saturated fatty acids		chebi:59202	chebi:26607		pmid	15644336
chebi:38229				solanapyrone A		InChI=1S/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13+,17+/m0/s1	(-)-solanapyrone A	AWQLNKJBXASXDU-SFDCBXKLSA-N	4-methoxy-6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-oxo-2H-pyran-3-carbaldehyde	[H]C(=O)c1c(OC)cc(oc1=O)[C@@H]1[C@@H](C)C=C[C@@]2([H])CCCC[C@@]12[H]	C18H22O4	302.36488		chebi:38230		cas	88899-61-0;	;beilstein	4711945;	;formula	C18H22O4
chebi:122451				N-[2-[(2S,5S,6R)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyridin-4-ylacetamide		C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)CC2=CC=NC=C2)CO)NS(=O)(=O)C3=CC=CC=C3Cl	InChI=1S/C21H26ClN3O5S/c22-17-3-1-2-4-20(17)31(28,29)25-18-6-5-16(30-19(18)14-26)9-12-24-21(27)13-15-7-10-23-11-8-15/h1-4,7-8,10-11,16,18-19,25-26H,5-6,9,12-14H2,(H,24,27)/t16-,18-,19-/m0/s1	C21H26ClN3O5S	467.968	TUNGNDZZYYVKEI-WDSOQIARSA-N				lincs	LSM-33894;	;formula	C21H26ClN3O5S
chebi:73323				Ala-Ala-Pro		L-alanyl-L-alanyl-L-proline	C[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O	L-Ala-L-Ala-L-Pro	A-A-P	C11H19N3O4	257.28630	AAP	CXRCVCURMBFFOL-FXQIFTODSA-N	InChI=1S/C11H19N3O4/c1-6(12)9(15)13-7(2)10(16)14-5-3-4-8(14)11(17)18/h6-8H,3-5,12H2,1-2H3,(H,13,15)(H,17,18)/t6-,7-,8-/m0/s1		chebi:47923		reaxys	6869948;	;formula	C11H19N3O4
chebi:127344				[(1S,2aS,8bS)-2-(3-pyridinylmethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol		281.353	YYSMFPMBCDAVOS-ZACQAIPSSA-N	InChI=1S/C17H19N3O/c21-11-16-17-13-5-1-2-6-14(13)19-9-15(17)20(16)10-12-4-3-7-18-8-12/h1-8,15-17,19,21H,9-11H2/t15-,16-,17+/m1/s1	C17H19N3O	C1[C@@H]2[C@@H]([C@H](N2CC3=CN=CC=C3)CO)C4=CC=CC=C4N1				lincs	LSM-38902;	;formula	C17H19N3O
chebi:79903				17beta-Hydroxy-7alpha,17-dimethylandrosta-1,4-dien-3-one		1-Dehydro-7alpha,17-dimethyltestosterone	314.46170	C21H30O2	XPQMZKUPBXMJTQ-VLOLGRDOSA-N	InChI=1S/C21H30O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h5,8,12-13,16-18,23H,6-7,9-11H2,1-4H3/t13-,16+,17+,18-,19+,20+,21+/m1/s1	C[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12				kegg	C15402;	;formula	C21H30O2
chebi:35626				4-methylthiazole		QMHIMXFNBOYPND-UHFFFAOYSA-N	Cc1cscn1	4-methyl-1,3-thiazole	InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3	99.15524	C4H5NS				hmdb	HMDB33116;	;formula	C4H5NS;	;cas	693-95-8;	;pmid	1626124;	;ymdb	YMDB01620;	;reaxys	105228
chebi:76075				(2S,3R)-trans-caftaric acid		312.22900	InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11+/m1/s1	O[C@H]([C@H](OC(=O)\\C=C\\c1ccc(O)c(O)c1)C(O)=O)C(O)=O	(2S,3R)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid	(2S,3R)-trans-caffeoyl tartaric acid	trans-caftaric acid	C13H12O9	SWGKAHCIOQPKFW-BOCAPUTCSA-N		chebi:35692	chebi:63440	chebi:36087		reaxys	7144049;	;formula	C13H12O9
chebi:113480				(8S,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		473.566	ZLSVBQPGKZIPOU-IUKKYPGJSA-N	C24H35N5O5	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)N=N2)[C@@H](C)CO	InChI=1S/C24H35N5O5/c1-17-10-29(18(2)14-30)24(31)5-4-8-28-12-20(25-26-28)15-32-23(17)13-27(3)11-19-6-7-21-22(9-19)34-16-33-21/h6-7,9,12,17-18,23,30H,4-5,8,10-11,13-16H2,1-3H3/t17-,18-,23+/m0/s1		chebi:24995		lincs	LSM-24887;	;formula	C24H35N5O5
chebi:61516				N(1),N(5)-dihydroxyferuloyl-N(10)-sinapoyl spermidine		BIYOYDFZENIVGB-FOXWYSRTSA-N	InChI=1S/C38H45N3O12/c1-50-29-20-24(18-27(42)36(29)47)8-11-34(45)40-15-7-17-41(35(46)13-10-25-19-28(43)37(48)30(21-25)51-2)16-6-5-14-39-33(44)12-9-26-22-31(52-3)38(49)32(23-26)53-4/h8-13,18-23,42-43,47-49H,5-7,14-17H2,1-4H3,(H,39,44)(H,40,45)/b11-8+,12-9+,13-10+	(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)-N-(3-{[(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]amino}propyl)-N-(4-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino}butyl)prop-2-enamide	COc1cc(\\C=C\\C(=O)NCCCN(CCCCNC(=O)\\C=C\\c2cc(OC)c(O)c(OC)c2)C(=O)\\C=C\\c2cc(O)c(O)c(OC)c2)cc(O)c1O	C38H45N3O12	735.77680		chebi:61233		kegg	C18073;	;pmid	19077165;	;formula	C38H45N3O12
chebi:117895				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		561.735	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CNC	C29H43N3O6S	SKZBTEBCBLPBIZ-KKQCDPINSA-N	InChI=1S/C29H43N3O6S/c1-20-9-12-25(13-10-20)39(35,36)31-24-11-14-27-26(16-24)29(34)32(22(3)19-33)18-21(2)28(17-30-5)37-15-7-6-8-23(4)38-27/h9-14,16,21-23,28,30-31,33H,6-8,15,17-19H2,1-5H3/t21-,22-,23-,28+/m0/s1		chebi:24995		lincs	LSM-29344;	;formula	C29H43N3O6S
chebi:103530				1-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C27H46N4O5	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C	506.679	InChI=1S/C27H46N4O5/c1-18(2)28-27(34)29-22-11-12-24-23(14-22)26(33)31(20(4)17-32)15-19(3)25(16-30(6)7)35-13-9-8-10-21(5)36-24/h11-12,14,18-21,25,32H,8-10,13,15-17H2,1-7H3,(H2,28,29,34)/t19-,20+,21+,25-/m0/s1	YWYDVFGOYOJBGO-SMTRIPRVSA-N		chebi:24995		lincs	LSM-14874;	;formula	C27H46N4O5
chebi:129691				(1R,2aR,8bR)-1-(hydroxymethyl)-N-propan-2-yl-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinoline-2-carboxamide		CC(C)NC(=O)N1[C@H]2CNC3=CC=CC=C3[C@H]2[C@@H]1CO	MTJHDTCXBQPDGK-MELADBBJSA-N	InChI=1S/C15H21N3O2/c1-9(2)17-15(20)18-12-7-16-11-6-4-3-5-10(11)14(12)13(18)8-19/h3-6,9,12-14,16,19H,7-8H2,1-2H3,(H,17,20)/t12-,13-,14+/m0/s1	275.347	C15H21N3O2				lincs	LSM-41242;	;formula	C15H21N3O2
chebi:78716				S. flexneri serotype Y O-polysaccharide (O factor 9-positive)		[2)-alpha-L-Rhap(III)3/4Ac-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-Glcp6,NAc2-(1->]n	[2)-alpha-L-Rha(III)3/4Ac-(1->2)-alpha-L-Rha(II)-(1->3)-alpha-L-Rha(I)-(1->3)-beta-D-Glc6,NAc2-(1->]n	(C30H47NO19)nH2O	0.0				pmid	22724405	24671799;	;formula	(C30H47NO19)nH2O
chebi:108844				N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		C29H45N3O5	515.686	InChI=1S/C29H45N3O5/c1-20-16-32(21(2)19-33)29(35)24-10-7-11-25(30-28(34)23-12-14-36-15-13-23)27(24)37-26(20)18-31(3)17-22-8-5-4-6-9-22/h7,10-11,20-23,26,33H,4-6,8-9,12-19H2,1-3H3,(H,30,34)/t20-,21+,26-/m0/s1	QPEXUVZRKHXLPB-UZINWLIJSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO				lincs	LSM-20243;	;formula	C29H45N3O5
chebi:29543				Avermectin B2b		877.067	ZPAKHHSWIYDSBJ-YAGODIQJSA-N	Avermectin B2b	C47H72O15	CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)\\C=C\\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\\C=C2/C)O[C@]2(C5)C[C@H](O)[C@H](C)[C@H](O2)C(C)C)[C@]34O)O[C@@H](C)[C@@H]1O	InChI=1S/C47H72O15/c1-23(2)41-27(6)34(48)21-46(62-41)20-32-17-31(61-46)15-14-25(4)42(24(3)12-11-13-30-22-55-44-39(49)26(5)16-33(45(51)58-32)47(30,44)52)59-38-19-36(54-10)43(29(8)57-38)60-37-18-35(53-9)40(50)28(7)56-37/h11-14,16,23-24,27-29,31-44,48-50,52H,15,17-22H2,1-10H3/b12-11+,25-14+,30-13+/t24-,27-,28-,29-,31+,32-,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46-,47+/m0/s1				cas	65195-58-6;	;kegg	C11959;	;formula	C47H72O15
chebi:78680				(9Z,12Z)-tetradecadienoyl-CoA(4-)		UIYRZFVFYYEGIW-OHYBMVPISA-J	InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h4-5,7-8,22-24,28-30,34,45-46H,6,9-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b5-4-,8-7-/t24-,28-,29-,30+,34-/m1/s1	969.82800	C\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(9Z,12Z)-tetradecadienoyl-coenzyme A(4-)	(9Z,12Z)-tetradecadienoyl-CoA	C35H54N7O17P3S		chebi:77330		formula	C35H54N7O17P3S
chebi:28507		chebi:4054	chebi:23516		cytidine 2'-phosphate		2'-cytidylic acid	Cytidine 2'-phosphate	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(O)(O)=O)c(=O)n1	C9H14N3O8P	YQUAKORMLHPSLZ-XVFCMESISA-N	323.19650	Cytidine 2'-monophosphate	InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1	2'-Cytidylic acid		chebi:37651	chebi:23523		beilstein	50828;	;cas	85-94-9;	;pdbechem	C2P;	;kegg	C03104;	;formula	C9H14N3O8P
chebi:131344				10-undecen-1-ol		omega-Undecenyl alcohol	Undecylenyl alcohol	omega-undecenyl alcohol	170.292	GIEMHYCMBGELGY-UHFFFAOYSA-N	OCCCCCCCCCC=C	11-Hydroxy-1-undecene	InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,12H,1,3-11H2	10-Undecylen-1-ol	1-Undecen-11-ol	omega-undecylenyl alcoho	undec-10-en-1-ol	Undec-10-enol	Undecylenic alcohol	10-Undecenol	C11H22O		chebi:15734	chebi:50582	chebi:24026		cas	112-43-6;	;beilstein	1753225;	;hmdb	HMDB31016;	;reaxys	1753225;	;formula	C11H22O
chebi:34517				9alpha-Fluoro-11beta,17alpha,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate		CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C	420.472	9alpha-Fluoro-11beta,17alpha,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate	InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1	ZOCUOMKMBMEYQV-GSLJADNHSA-N	Isoflupredone acetate	C23H29FO6	U-6013				cas	338-98-7;	;kegg	C14636	D04627;	;formula	C23H29FO6
chebi:27467		chebi:20466		4-oxoglutaramate		UGKYJAWJZICPEX-UHFFFAOYSA-M	144.10548	4-ketoglutaramate	C5H6NO4	InChI=1S/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)/p-1	NC(=O)C(=O)CCC([O-])=O	5-amino-4,5-dioxopentanoate		chebi:35974		kegg	C05572;	;formula	C5H6NO4
chebi:68945				rel-(2R,5S,10S)-10-Methyl-6-methylene-2-[(1-methyl-1-beta-D-fucopyranosyloxy)ethyl]spiro[4.5]decan-8-one		382.49110	C[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CCC(=O)C3=C)[C@H](O)[C@@H](O)[C@H]1O	InChI=1S/C21H34O6/c1-11-6-7-15(22)12(2)21(11)9-8-14(10-21)20(4,5)27-19-18(25)17(24)16(23)13(3)26-19/h11,13-14,16-19,23-25H,2,6-10H2,1,3-5H3/t11-,13+,14+,16-,17-,18+,19-,21-/m0/s1	C21H34O6	VLBDDAPSPVSZJW-ITEMWMEWSA-N				pmid	22060189;	;formula	C21H34O6
chebi:16069		chebi:5872	chebi:24772		1H-imidazole		Glyoxaline	miazole	iminazole	N,N'-1,2-ethenediylmethanimidamide	Imidazol	IMD	1,3-diazole	1,3-Diazole	68.07734	InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)	RAXXELZNTBOGNW-UHFFFAOYSA-N	pyrro[b]monazole	imidazole	1,3-diaza-2,4-cyclopentadiene	Him	c1c[nH]cn1	N,N'-vinyleneformamidine	Imidazole	C3H4N2	1H-imidazole		chebi:14434		beilstein	103853;	;pdbechem	IMD;	;kegg	C01589;	;hmdb	HMDB01525;	;formula	C3H4N2;	;gmelin	1417;	;cas	288-32-4;	;patent	US3255200;	;reaxys	103853;	;pmid	9730817
chebi:80509				trans-Geranyl-CoA		917.75200	C31H50N7O17P3S	InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-13+/t20-,24-,25-,26?,30-/m1/s1	FWLPCGPDGSQPGT-PGPMCJKDSA-N	CC(C)=CCC\\C(C)=C\\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12				kegg	C16465;	;formula	C31H50N7O17P3S
chebi:36716				3-chlorobiphenyl		3-chloro-1,1'-biphenyl	3-Chlorbiphenyl	3-chlorodiphenyl	C12H9Cl	NMWSKOLWZZWHPL-UHFFFAOYSA-N	3-monochlorobiphenyl	3-monochloro-1,1'-biphenyl	188.65256	Clc1cccc(c1)-c1ccccc1	InChI=1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H	m-chlorobiphenyl	3-chlorobiphenyl		chebi:36717		cas	2051-61-8;	;beilstein	1863135;	;formula	C12H9Cl
chebi:78400				cis-benzylideneacetone		InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7-	C10H10O	(3Z)-4-phenylbut-3-en-2-one	CC(=O)\\C=C/c1ccccc1	146.18580	BWHOZHOGCMHOBV-FPLPWBNLSA-N		chebi:217301		reaxys	2039626;	;formula	C10H10O
chebi:84965				cholesteryl nonadecenoate		CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC([*])=O	CE 19:1	C46H80O2	665.1262		chebi:17002		formula	C46H80O2
chebi:43040				hadacidin		N-formyl-N-hydroxyglycine	N-formyl hydroxyaminoacetic acid	119.07610	C3H5NO4	InChI=1S/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7)	N-hydroxyformamidoacetic acid	N-formyl-N- hydroxyaminoacetic acid	ON(CC(O)=O)C=O	[formyl(hydroxy)amino]acetic acid	URJHVPKUWOUENU-UHFFFAOYSA-N	HADACIDIN		chebi:50760	chebi:17478	chebi:25384		pdbechem	HDA;	;formula	C3H5NO4;	;drugbank	DB02109;	;cas	689-13-4;	;patent	US3154578;	;pmid	14000306	13911878	5938955	14020377	16655897;	;reaxys	1927168
chebi:120259				1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]-3-propan-2-ylurea		C19H31N3O5S	413.533	CC(C)NC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CCNS(=O)(=O)CC2=CC=CC=C2	WDDVSYGCEMHEAU-BZSNNMDCSA-N	InChI=1S/C19H31N3O5S/c1-14(2)21-19(24)22-17-9-8-16(27-18(17)12-23)10-11-20-28(25,26)13-15-6-4-3-5-7-15/h3-7,14,16-18,20,23H,8-13H2,1-2H3,(H2,21,22,24)/t16-,17-,18-/m0/s1				lincs	LSM-31702;	;formula	C19H31N3O5S
chebi:30183				tetramethyllead		TML	XOOGZRUBTYCLHG-UHFFFAOYSA-N	tetramethyllead	InChI=1S/4CH3.Pb/h4*1H3;	C[Pb](C)(C)C	PbMe4	267.33808	tetramethylplumbane	tetramethyl lead	C4H12Pb	Bleitetramethyl	lead tetramethyl				beilstein	3902986;	;cas	75-74-1;	;gmelin	2491;	;formula	C4H12Pb
chebi:82192				Chlomethoxyfen		314.12100	COc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O	InChI=1S/C13H9Cl2NO4/c1-19-13-7-9(3-4-11(13)16(17)18)20-12-5-2-8(14)6-10(12)15/h2-7H,1H3	DXXVCXKMSWHGTF-UHFFFAOYSA-N	C13H9Cl2NO4		chebi:35618		cas	32861-85-1;	;kegg	C19066;	;formula	C13H9Cl2NO4
chebi:118096				N-[(2S,3S,6R)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide		C1C[C@@H]([C@H](O[C@H]1CCNS(=O)(=O)C2=CC=CC=C2F)CO)NC(=O)CN3CCOCC3	InChI=1S/C20H30FN3O6S/c21-16-3-1-2-4-19(16)31(27,28)22-8-7-15-5-6-17(18(14-25)30-15)23-20(26)13-24-9-11-29-12-10-24/h1-4,15,17-18,22,25H,5-14H2,(H,23,26)/t15-,17+,18-/m1/s1	OCKURQXTXDTUJZ-BPQIPLTHSA-N	C20H30FN3O6S	459.534		chebi:22475		lincs	LSM-29545;	;formula	C20H30FN3O6S
chebi:94906				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-thiophenesulfonamide		612.591	InChI=1S/C27H31Cl2N3O5S2/c1-17-13-32(18(2)16-33)27(34)20-6-4-7-23(30-39(35,36)25-8-5-11-38-25)26(20)37-24(17)15-31(3)14-19-9-10-21(28)22(29)12-19/h4-12,17-18,24,30,33H,13-16H2,1-3H3/t17-,18-,24-/m1/s1	IMPBBHMDJCWLCX-QZTZHPFYSA-N	C27H31Cl2N3O5S2	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=CS3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO		chebi:35358		lincs	LSM-6125;	;formula	C27H31Cl2N3O5S2
chebi:126222				3-cyclohexyl-1-[[(2R,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C25H40N4O4	LUEDFXFVYWVEMN-HMFYCAOWSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	InChI=1S/C25H40N4O4/c1-17-14-29(18(2)16-30)24(31)20-12-9-13-21(27(3)4)23(20)33-22(17)15-28(5)25(32)26-19-10-7-6-8-11-19/h9,12-13,17-19,22,30H,6-8,10-11,14-16H2,1-5H3,(H,26,32)/t17-,18-,22+/m1/s1	460.610		chebi:23665		lincs	LSM-37789;	;formula	C25H40N4O4
chebi:59697				dantrolene(1-)		[O-][N+](=O)c1ccc(cc1)-c1ccc(C=NN2CC(=O)[N-]C2=O)o1	InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/p-1	OZOMQRBLCMDCEG-UHFFFAOYSA-M	3-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-2,5-dioxoimidazolidin-1-ide	dantrolene anion	1-((5-(p-nitrophenyl)furfurylidene)amino)hydantoin anion	C14H9N4O5	313.24510				formula	C14H9N4O5
chebi:98028				LSM-9407		HIWUQZOVKTUVHW-QLVXXPONSA-N	C33H37FN4O4	InChI=1S/C33H37FN4O4/c1-21-17-38(22(2)19-39)32(40)31-30(27-11-7-8-12-28(27)37(31)4)26-10-6-5-9-23(26)20-42-29(21)18-36(3)33(41)35-25-15-13-24(34)14-16-25/h5-16,21-22,29,39H,17-20H2,1-4H3,(H,35,41)/t21-,22-,29+/m1/s1	572.671	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:46867		lincs	LSM-9407;	;formula	C33H37FN4O4
chebi:74368				phosphatidylinositol 30:2(1-)		phosphatidylinositol(30:2)	PI 30:2	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	777.9431	PI(30:2)	C39H70O13P		chebi:57880		formula	C39H70O13P
chebi:119472				4-[(4R,5R)-5-[[[(2-fluoroanilino)-oxomethyl]-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		CBIJUIOTIYQLMH-GGJMMHKRSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4F)[C@@H](C)CO	InChI=1S/C31H37FN4O6S/c1-20-17-36(21(2)19-37)43(40,41)29-15-14-24(22-10-12-23(13-11-22)30(38)34(3)4)16-27(29)42-28(20)18-35(5)31(39)33-26-9-7-6-8-25(26)32/h6-16,20-21,28,37H,17-19H2,1-5H3,(H,33,39)/t20-,21+,28+/m1/s1	C31H37FN4O6S	612.714				lincs	LSM-30920;	;formula	C31H37FN4O6S
chebi:3032				benzonatate		603.74190	benzonatate	2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-butylaminobenzoate	benzononatine	2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-yl 4-(butylamino)benzoate	C30H53NO11	CCCCNc1ccc(cc1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC	3,6,9,12,15,18,21,24,27-nonaoxaoctacosyl 4-butylaminobenzoate	MAFMQEKGGFWBAB-UHFFFAOYSA-N	4-(butylamino)benzoic acid 3,6,9,12,15,18,21,24,27-nonaoxaoctacos-1-yl ester	2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-yl p-(butylamino)benzoate	nonaethyleneglycol monomethyl ether p-n-butylaminobenzoate	InChI=1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3	p-butylaminobenzoic acid omega-O-methylnonaethyleneglycol ester	benzonatato	benzonatatum		chebi:36054		wikipedia	Benzonatate;	;beilstein	6897154;	;lincs	LSM-4052;	;kegg	D00242;	;hmdb	HMDB15006;	;formula	C30H53NO11;	;drugbank	DB00868;	;cas	104-31-4;	;patent	US2714608	WO2012054067;	;pmid	19121573	21673569	7223452	15445814;	;reaxys	6897154
chebi:80070				Cyanopeptolin A		C46H72N10O12	CCCCCC(=O)NC(CC(O)=O)C(=O)NC1C(C)OC(=O)C(NC(=O)C(Cc2ccccc2)N(C)C(=O)C(CC(C)C)N2C(O)CCC(NC(=O)C(CCCNC(N)=N)NC1=O)C2=O)C(C)C	XKZZUWLVOGBTLH-UHFFFAOYSA-N	InChI=1S/C46H72N10O12/c1-8-9-11-18-34(57)50-31(24-36(59)60)40(62)54-38-27(6)68-45(67)37(26(4)5)53-41(63)32(23-28-15-12-10-13-16-28)55(7)44(66)33(22-25(2)3)56-35(58)20-19-30(43(56)65)52-39(61)29(51-42(38)64)17-14-21-49-46(47)48/h10,12-13,15-16,25-27,29-33,35,37-38,58H,8-9,11,14,17-24H2,1-7H3,(H,50,57)(H,51,64)(H,52,61)(H,53,63)(H,54,62)(H,59,60)(H4,47,48,49)	957.12370		chebi:35213		kegg	C15742;	;knapsack	C00016893;	;formula	C46H72N10O12
chebi:129610				LSM-41161		396.447	CCC(=O)N1[C@H]([C@H](C12CN(C2)CCC(F)(F)F)C3=CC=C(C=C3)C=CC)CO	OXPIPBJZSPYAON-PKOBYXMFSA-N	C21H27F3N2O2	InChI=1S/C21H27F3N2O2/c1-3-5-15-6-8-16(9-7-15)19-17(12-27)26(18(28)4-2)20(19)13-25(14-20)11-10-21(22,23)24/h3,5-9,17,19,27H,4,10-14H2,1-2H3/t17-,19+/m0/s1				lincs	LSM-41161;	;formula	C21H27F3N2O2
chebi:10057				9H-xanthene		InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2	9H-xanthene	182.21790	[CH2:9]1c2[cH:8][cH:7][cH:6][cH:5]c2[O:10]c2[cH:4][cH:3][cH:2][cH:1]c12	dibenzo[a,e]pyran	C13H10O	Xanthene	GJCOSYZMQJWQCA-UHFFFAOYSA-N	Xanthan	10H-9-oxaanthracene		chebi:36440		wikipedia	Xanthene;	;beilstein	133939;	;kegg	C01464;	;formula	C13H10O;	;gmelin	83576;	;cas	92-83-1;	;reaxys	133939
chebi:133058				2''-hydroxycannabidiol		330.462	PVRJAZVKVQMBIZ-UQJFVLDMSA-N	2''-HO-CBD	(1'R,2'R)-4-(2-hydroxypentyl)-5'-methyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydrobiphenyl-2,6-diol	2''-OH-CBD	C21H30O3	C=1(C(=CC(=CC1O)CC(CCC)O)O)[C@H]2[C@](CCC(=C2)C)([H])C(C)=C	2''-hydroxy-cannabidiol	2''-OH-cannabidiol	2''-HO-cannabidiol	InChI=1S/C21H30O3/c1-5-6-16(22)10-15-11-19(23)21(20(24)12-15)18-9-14(4)7-8-17(18)13(2)3/h9,11-12,16-18,22-24H,2,5-8,10H2,1,3-4H3/t16?,17-,18+/m0/s1	2''-hydroxy-CBD		chebi:35681		reaxys	22690712;	;formula	C21H30O3;	;pmid	21704641
chebi:121371				2-(1,3-benzoxazol-2-ylthio)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone		C23H19N3O2S2	CC1=CC=C(C=C1)C2CC(=NN2C(=O)CSC3=NC4=CC=CC=C4O3)C5=CC=CS5	XYAMIYHXMKVHPN-UHFFFAOYSA-N	InChI=1S/C23H19N3O2S2/c1-15-8-10-16(11-9-15)19-13-18(21-7-4-12-29-21)25-26(19)22(27)14-30-23-24-17-5-2-3-6-20(17)28-23/h2-12,19H,13-14H2,1H3	433.549				lincs	LSM-32814;	;formula	C23H19N3O2S2
chebi:38857				monochlorophenol		C6H5ClO	chlorophenol				formula	C6H5ClO
chebi:58769		chebi:61447		(S)-1-piperideine-6-carboxylate		(2S)-2,3,4,5-tetrahydropyridine-2-carboxylate	126.13320	(S)-2,3,4,5-tetrahydropyridine-2-carboxylate	C6H8NO2	L-1-piperideine-6-carboxylate	CSDPVAKVEWETFG-YFKPBYRVSA-M	[H][C@]1(CCCC=N1)C([O-])=O	InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1/t5-/m0/s1	Delta(1)-piperideine-6-L-carboxylate		chebi:16987		kegg	C00450;	;formula	C6H8NO2
chebi:68034				Eusynstyelamide F		(2S,3R,4S)-1-(4-aminobutyl)-3-(6-bromo-1H-indol-3-yl)-4-[(6-bromo-1H-indol-3-yl)methyl]-N-[4-(diaminomethylideneamino)butyl]-2,4-dihydroxy-5-oxopyrrolidine-2-carboxamide	NCCCCN1C(=O)[C@](O)(Cc2c[nH]c3cc(Br)ccc23)[C@@H](c2c[nH]c3cc(Br)ccc23)[C@]1(O)C(=O)NCCCCNC(N)=N	RPGMNINLCSRHGB-JZRGNDHQSA-N	InChI=1S/C31H38Br2N8O4/c32-19-5-7-21-18(16-39-24(21)13-19)15-30(44)26(23-17-40-25-14-20(33)6-8-22(23)25)31(45,41(28(30)43)12-4-1-9-34)27(42)37-10-2-3-11-38-29(35)36/h5-8,13-14,16-17,26,39-40,44-45H,1-4,9-12,15,34H2,(H,37,42)(H4,35,36,38)/t26-,30+,31+/m1/s1	C31H38Br2N8O4	746.49300		chebi:22475		pmid	21370896;	;formula	C31H38Br2N8O4
chebi:72014				tolmetin sodium dihydrate		Tolumetin sodium dihydrate	Sodium 1-methyl-5-p-toluoylpyrrole-2-acetate dihydrate	C15H18NNaO5	sodium [1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate--water (1/2)	Tolmetin sodium	Tolmetin sodium dihydrate	Tolectin	QQILXENAYPUNEA-UHFFFAOYSA-M	315.29690	InChI=1S/C15H15NO3.Na.2H2O/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;;;/h3-8H,9H2,1-2H3,(H,17,18);;2*1H2/q;+1;;/p-1	O.O.[Na+].Cc1ccc(cc1)C(=O)c1ccc(CC([O-])=O)n1C	Sodium tolmetin dihydrate				wikipedia	Tolmetin_sodium;	;kegg	D00158;	;formula	C15H18NNaO5;	;patent	US4255335;	;cas	64490-92-2;	;drugbank	DB00500;	;reaxys	13339052;	;pmid	535831	19505209	1370766	2094421	21601625	7359312	6686452	405018	3881125	8277771	470891	6350376	20582193	7002482	16414623	61224	621259	16414675	300118	7428434	7248666	2836323	14999740
chebi:8029		chebi:46657		perseitol		(2R,3R,4R,5R,6S)-heptane-1,2,3,4,5,6,7-heptol	D-glycero-D-galacto-heptitol	OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	OXQKEKGBFMQTML-BIVRFLNRSA-N	Peracitol	C7H16O7	212.19770	InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4+,5-,6-,7+/m1/s1		chebi:46658		beilstein	1723270;	;kegg	C08255;	;formula	C7H16O7	212.19770;	;cas	527-06-0;	;reaxys	1723270;	;knapsack	C00001167;	;pmid	4679721	20429432	11963995
chebi:109705				N-(2-hydroxyethyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide		C1=CC(=CC=C1C(=O)NCCO)OC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]	370.281	BSYPHDMFWPEYHD-UHFFFAOYSA-N	InChI=1S/C16H13F3N2O5/c17-16(18,19)11-3-6-14(13(9-11)21(24)25)26-12-4-1-10(2-5-12)15(23)20-7-8-22/h1-6,9,22H,7-8H2,(H,20,23)	C16H13F3N2O5		chebi:35618		lincs	LSM-21133;	;formula	C16H13F3N2O5
chebi:70991				15-methylhexadecasphing-4-enine 1-phosphate(1-)		15-methylhexadecasphingosine 1-phosphate(1-)	KGHLSJONZZZQPJ-KORIGIIASA-M	InChI=1S/C17H36NO5P/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(19)16(18)14-23-24(20,21)22/h11,13,15-17,19H,3-10,12,14,18H2,1-2H3,(H2,20,21,22)/p-1/b13-11+/t16-,17+/m0/s1	364.43730	(2S,3R,4E)-2-azaniumyl-3-hydroxy-15-methylhexadec-4-en-1-yl phosphate	15-methylhexadecasphing-4-enine 1-phosphate	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O	C17H35NO5P		chebi:76941		formula	C17H35NO5P
chebi:102710				1-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C	C33H43N5O4	573.727	InChI=1S/C33H43N5O4/c1-6-16-35-33(40)36-27-14-15-30-28(18-27)32(39)37(4)21-31(41-5)23(2)19-38(24(3)22-42-30)20-25-10-12-26(13-11-25)29-9-7-8-17-34-29/h7-15,17-18,23-24,31H,6,16,19-22H2,1-5H3,(H2,35,36,40)/t23-,24-,31-/m1/s1	DHPIXDXHWYRYQT-OVMXQCPESA-N		chebi:24995		lincs	LSM-14057;	;formula	C33H43N5O4
chebi:62845		chebi:34424		4-hydroxy-17beta-estradiol		3,4,17beta-estriol	4-hydroxy-17beta-estradiol	QOZFCKXEVSGWGS-ZHIYBZGJSA-N	4-hydroxyestradiol	4OHE2	estra-1,3,5(10)-triene-3,14,17beta-triol	InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1	4-OH-Estradiol	3,4,17beta-trihydroxy-1,3,5[10]-estratriene	C18H24O3	288.38140	4-Hydroxyestradiol-17beta	[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1c(O)c(O)ccc21				kegg	C14209;	;hmdb	HMDB05896;	;formula	C18H24O3;	;lipid_maps_instance	LMST02010028;	;cas	5976-61-4;	;reaxys	2219366;	;pmid	18379081	9554872	12493568	20708024	12093619	20540524	11961123	11258977	17173372	10077490	16112522	11812141
chebi:86114				1,2-di-[(11Z)-octadecenoyl]-sn-glycero-3-phosphocholine		GPCho(18:1/18:1)	(2R)-2,3-bis{[(11Z)-octadec-11-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(18:1w7/18:1w7)	PC(18:1n7/18:1n7)	CCCCCC\\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\\C=C/CCCCCC	786.11340	GPCho(18:1w7/18:1w7)	GPCho(18:1n7/18:1n7)	Phosphatidylcholine(18:1n7/18:1n7)	XUCDYRWWRZBNCQ-BHOZFUPKSA-N	PC(18:1/18:1)	C44H84NO8P	InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,42H,6-15,20-41H2,1-5H3/b18-16-,19-17-/t42-/m1/s1	Phosphatidylcholine(18:1w7/18:1w7)	PC(18:1(11Z)/18:1(11Z))		chebi:84836		hmdb	HMDB08070;	;formula	C44H84NO8P;	;lipid_maps_instance	LMGP01010841
chebi:131068				(6R,7R,8S)-4-[cyclohexyl(oxo)methyl]-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		JWWKORKURDWWBL-JBRSBNLGSA-N	436.519	C1CCC(CC1)C(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=CC=C5F	InChI=1S/C26H29FN2O3/c27-21-9-5-4-8-20(21)17-10-12-18(13-11-17)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)19-6-2-1-3-7-19/h4-5,8-13,19,22-23,25,30H,1-3,6-7,14-16H2/t22-,23+,25+/m0/s1	C26H29FN2O3				lincs	LSM-42616;	;formula	C26H29FN2O3
chebi:96227				1-[[(4R,5S)-8-[(3S)-3-hydroxybut-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea		481.607	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@H](C)O)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	InChI=1S/C23H35N3O6S/c1-15(2)24-23(29)25(6)13-21-16(3)12-26(17(4)14-27)33(30,31)22-10-9-19(8-7-18(5)28)11-20(22)32-21/h9-11,15-18,21,27-28H,12-14H2,1-6H3,(H,24,29)/t16-,17-,18+,21-/m1/s1	VEFOSOMUCSIFLK-DCXXXQMHSA-N	C23H35N3O6S		chebi:35618		lincs	LSM-7606;	;formula	C23H35N3O6S
chebi:9464				testosterone enanthate		[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])OC(=O)CCCCCC	Testosterone 17-enanthate	InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1	Testosterone heptanoate	C26H40O3	VOCBWIIFXDYGNZ-IXKNJLPQSA-N	3-oxoandrost-4-en-17beta-yl heptanoate	17-((1-Oxoheptyl)oxy)androst-4-en-3-one	17beta-hydroxyandrost-4-en-3-one heptanoate	17-Hydroxyandrost-4-en-3-one, 17-heptanoate	400.59400		chebi:50898	chebi:35915		beilstein	3170544;	;kegg	C08157	D00958;	;formula	C26H40O3;	;lipid_maps_instance	LMST02020075;	;cas	315-37-7;	;drugbank	DB00624
chebi:111547				1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		484.611	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	IDOMJCFPTXQKSJ-GQIGUUNPSA-N	InChI=1S/C22H36N4O6S/c1-14(2)23-22(29)24-18-7-8-19-17(9-18)10-21(28)26(16(4)13-27)11-15(3)20(32-19)12-25(5)33(6,30)31/h7-9,14-16,20,27H,10-13H2,1-6H3,(H2,23,24,29)/t15-,16+,20-/m1/s1	C22H36N4O6S		chebi:35618		lincs	LSM-22961;	;formula	C22H36N4O6S
chebi:113591				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide		XTYMFXBEGHIJAG-SXDGJLEOSA-N	530.744	InChI=1S/C30H50N4O4/c1-22-18-34(23(2)21-35)30(37)17-25-16-26(31-29(36)12-9-15-32(3)4)13-14-27(25)38-28(22)20-33(5)19-24-10-7-6-8-11-24/h13-14,16,22-24,28,35H,6-12,15,17-21H2,1-5H3,(H,31,36)/t22-,23+,28+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3CCCCC3)[C@H](C)CO	C30H50N4O4				lincs	LSM-25023;	;formula	C30H50N4O4
chebi:29255				hydrogenborate		[BO2(OH)](2-)	59.81714	[H]OB([O-])[O-]	BHO3	InChI=1S/BHO3/c2-1(3)4/h2H/q-2	hydrogen(trioxidoborate)(2-)	hydroxidodioxidoborate(2-)	JSSGFLRDNVXLHY-UHFFFAOYSA-N	hydrogenborate	HBO3(2-)				gmelin	674511;	;formula	BHO3
chebi:107967				5,5,7,12,12,14-hexamethyl-1,4,8,11-tetrazacyclotetradecane		CC1CC(NCCNC(CC(NCCN1)(C)C)C)(C)C	InChI=1S/C16H36N4/c1-13-11-15(3,4)19-10-8-18-14(2)12-16(5,6)20-9-7-17-13/h13-14,17-20H,7-12H2,1-6H3	C16H36N4	XHCNINMOALIGKM-UHFFFAOYSA-N	284.484				lincs	LSM-19344;	;formula	C16H36N4
chebi:76245				4-hydroxy-5-methyl-2-methylenefuran-3-one		4-hydroxy-5-methyl-2-methylene-3-furanone	InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3	4-hydroxy-5-methyl-2-methylenefuran-3(2H)-one	NPMQEIOINVDLMV-UHFFFAOYSA-N	CC1=C(O)C(=O)C(=C)O1	126.11000	C6H6O3	HMMF	4-hydroxy-5-methyl-2-methylene-3(2H)-furanone		chebi:51689	chebi:33823	chebi:3992		metacyc	CPD-10205;	;pmid	23589283;	;formula	C6H6O3;	;reaxys	15778938
chebi:44224				(4S)-2-methylpentane-2,4-diol		(4S)-2-methylpentane-2,4-diol	118.17420	C[C@H](O)CC(C)(C)O	InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1	SVTBMSDMJJWYQN-YFKPBYRVSA-N	C6H14O2				beilstein	6051649;	;pdb	1I3G	1SJX;	;formula	C6H14O2
chebi:36655		chebi:14368	chebi:24420	chebi:35977		glyoxylate		Glyoxylat	73.02754	[H]C(=O)C([O-])=O	C2HO3	InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/p-1	glyoxylate	oxoacetate	HHLFWLYXYJOTON-UHFFFAOYSA-M		chebi:35179		beilstein	3903641;	;gmelin	323497;	;metacyc	GLYOX;	;formula	C2HO3
chebi:15670		chebi:280	chebi:18631		(E)-glutaconic acid		Glutaconic acid	(E)-Glutaconate	XVOUMQNXTGKGMA-OWOJBTEDSA-N	trans-Glutaconate	130.09874	(2E)-pent-2-enedioic acid	OC(=O)C\\C=C\\C(O)=O	InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+	C5H6O4	trans-Glutaconic acid	(E)-glutaconic acid		chebi:24309		wikipedia	Glutaconic_acid;	;kegg	C02214;	;hmdb	HMDB00620;	;formula	C5H6O4;	;lipid_maps_instance	LMFA01170109;	;cas	628-48-8;	;metacyc	GLUTACONATE;	;reaxys	1722686
chebi:90141				tyrosine betaine		C(C(CC1=CC=C(C=C1)O)[N+](C)(C)C)([O-])=O	C12H17NO3	3-(4-hydroxyphenyl)-2-(trimethylazaniumyl)propanoate	N,N,N-trimethyltyrosine	223.269	InChI=1S/C12H17NO3/c1-13(2,3)11(12(15)16)8-9-4-6-10(14)7-5-9/h4-7,11H,8H2,1-3H3,(H-,14,15,16)	KDVBLCRQNNLSIV-UHFFFAOYSA-N				pmid	20943158	24248944;	;formula	C12H17NO3
chebi:111422				2-(3,4-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione		C18H21N3S	VNHWKVLJCWGPDC-UHFFFAOYSA-N	311.446	InChI=1S/C18H21N3S/c1-4-18(15-8-6-5-7-9-15)19-17(22)21(20-18)16-11-10-13(2)14(3)12-16/h5-12,20H,4H2,1-3H3,(H,19,22)	CCC1(NC(=S)N(N1)C2=CC(=C(C=C2)C)C)C3=CC=CC=C3				lincs	LSM-22878;	;formula	C18H21N3S
chebi:91420				N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide		CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)F)Cl)C#N)NC(=O)C=CCN(C)C	467.924	WVUNYSQLFKLYNI-UHFFFAOYSA-N	InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)	C24H23ClFN5O2				lincs	LSM-1160;	;formula	C24H23ClFN5O2
chebi:124656				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	InChI=1S/C35H41N5O5/c1-23-19-40(25(3)22-41)35(43)29-12-9-13-30(36-34(42)31-18-24(2)37-39(31)5)33(29)45-32(23)21-38(4)20-26-14-16-28(17-15-26)44-27-10-7-6-8-11-27/h6-18,23,25,32,41H,19-22H2,1-5H3,(H,36,42)/t23-,25+,32-/m0/s1	C35H41N5O5	611.732	UFJFLQUSVAOZJI-XXUFBJKNSA-N		chebi:35618		lincs	LSM-36098;	;formula	C35H41N5O5
chebi:122684				(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-14-(1-oxopropylamino)-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		462.583	CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@H]1C)C)OC)C	InChI=1S/C24H38N4O5/c1-7-11-25-24(31)28-13-16(3)21(32-6)14-27(5)23(30)19-10-9-18(26-22(29)8-2)12-20(19)33-15-17(28)4/h9-10,12,16-17,21H,7-8,11,13-15H2,1-6H3,(H,25,31)(H,26,29)/t16-,17+,21+/m0/s1	WYILBQVQDSLHTR-CSODHUTKSA-N	C24H38N4O5		chebi:24995		lincs	LSM-34127;	;formula	C24H38N4O5
chebi:114163				LSM-25594		RSLDQNPUEWIABH-CZBREUMFSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@@H](C)CO	InChI=1S/C30H33F2N3O5S/c1-20-17-35(21(2)19-36)41(38,39)29-14-11-23(10-9-22-7-5-4-6-8-22)15-27(29)40-28(20)18-34(3)30(37)33-26-16-24(31)12-13-25(26)32/h4-16,20-21,28,36H,17-19H2,1-3H3,(H,33,37)/t20-,21-,28-/m0/s1	585.664	C30H33F2N3O5S				lincs	LSM-25594;	;formula	C30H33F2N3O5S
chebi:76728				2-hydroxycerotate		IFYDZTDBJZWEPK-UHFFFAOYSA-M	2-OH-C26:0(1-)	alpha-hydroxyhexacosanoate	411.68130	InChI=1S/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27)26(28)29/h25,27H,2-24H2,1H3,(H,28,29)/p-1	2-hydroxyhexacosanoate	CCCCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O	C26H51O3	alpha-hydroxycerotate		chebi:76176	chebi:58950		formula	C26H51O3
chebi:131943				(5E)-tetradecenoyl-CoA(4-)		971.845	MRVDZOHJMLTLHJ-MCZZQJTKSA-J	(5E)-tetradecenoyl-CoA	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC/C=C/CCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,22-24,28-30,34,45-46H,4-10,13-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b12-11+/t24-,28-,29-,30+,34-/m1/s1	C35H56N7O17P3S	trans-5-tetradecenoyl-CoA(4-)		chebi:77331	chebi:83139		pmid	15466478;	;formula	C35H56N7O17P3S
chebi:65395				alvaradoin J		C27H28O11	[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@]1(O)c2cccc(O)c2C(=O)c2c(O)cc(C)cc12	(10S)-C-(1-O-acetyl-3-O-senecioyl)-beta-L-lyxopyranosyl-1,8,10-trihydroxy-3-methylanthracen-9-one	InChI=1S/C27H28O11/c1-11(2)8-18(31)37-24-22(33)25(38-26(23(24)34)36-13(4)28)27(35)14-6-5-7-16(29)19(14)21(32)20-15(27)9-12(3)10-17(20)30/h5-10,22-26,29-30,33-35H,1-4H3/t22-,23-,24-,25-,26-,27+/m1/s1	(5R)-1-O-acetyl-3-O-(3-methylbut-2-enoyl)-5-[(9S)-4,5,9-trihydroxy-2-methyl-10-oxo-9,10-dihydroanthracen-9-yl]-alpha-L-lyxopyranose	CWTBVTWONZDFAF-XXVOEFFYSA-N	528.50460		chebi:47622		pmid	17552563;	;formula	C27H28O11;	;reaxys	11184552
chebi:119924				3-(1H-indol-3-yl)-N-[1-(3-nitrophenyl)ethylideneamino]propanamide		InChI=1S/C19H18N4O3/c1-13(14-5-4-6-16(11-14)23(25)26)21-22-19(24)10-9-15-12-20-18-8-3-2-7-17(15)18/h2-8,11-12,20H,9-10H2,1H3,(H,22,24)	CC(=NNC(=O)CCC1=CNC2=CC=CC=C21)C3=CC(=CC=C3)[N+](=O)[O-]	KUAHGGVXXPXFME-UHFFFAOYSA-N	350.372	C19H18N4O3				lincs	LSM-31367;	;formula	C19H18N4O3
chebi:15667		chebi:11083	chebi:11082	chebi:454	chebi:18816		(Z)-(4-hydroxyphenyl)acetaldehyde oxime		151.16260	InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6-	[H]\\C(Cc1ccc(O)cc1)=N\\O	(Z)-(4-hydroxyphenyl)acetaldehyde oxime	C8H9NO2	TVXJJNJGTDWFLD-TWGQIWQCSA-N	(1Z)-(4-hydroxyphenyl)acetaldehyde oxime	(Z)-4-Hydroxyphenylacetaldehyde-oxime		chebi:15665		kegg	C04353;	;knapsack	C00018213;	;formula	C8H9NO2
chebi:41857				(7S)-2-[(carboxycarbonyl)amino]-7-\{[(1,1-dioxido-1,2-benzothiazol-3-yl)oxy]methyl\}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid		7-(1,1-DIOXO-1H-BENZO[D]ISOTHIAZOL-3-YLOXYMETHYL)-2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID	466.44384	MDYIGSPVMWSFEZ-JTQLQIEISA-N	C18H14N2O9S2	InChI=1S/C18H14N2O9S2/c21-14(18(24)25)19-16-12(17(22)23)9-5-6-28-10(13(9)30-16)7-29-15-8-3-1-2-4-11(8)31(26,27)20-15/h1-4,10H,5-7H2,(H,19,21)(H,22,23)(H,24,25)/t10-/m0/s1	[H]OC(=O)C(=O)N([H])c1sc2c(c1C(=O)O[H])C([H])([H])C([H])([H])O[C@@]2([H])C([H])([H])OC1=NS(=O)(=O)c2c([H])c([H])c([H])c([H])c12	(7S)-2-[(carboxycarbonyl)amino]-7-{[(1,1-dioxido-1,2-benzisothiazol-3-yl)oxy]methyl}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid		chebi:35692		pdbechem	DBD;	;formula	C18H14N2O9S2
chebi:78410				henicosan-1-ol		CCCCCCCCCCCCCCCCCCCCCO	n-heneicosanol	n-Heneikosylalkohol	henicosyl alcohol	Heneicosylalkohol	InChI=1S/C21H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h22H,2-21H2,1H3	heneicosyl alcohol	C21H44O	n-C21H43OH	heneicosan-1-ol	312.57350	henicosan-1-ol	heneicosanol	n-henicosanol	henicosanol	FIPPFBHCBUDBRR-UHFFFAOYSA-N	1-heneicosanol		chebi:77396		cas	15594-90-8;	;agr	IND44060770;	;pmid	11499031	11791846;	;formula	C21H44O;	;reaxys	1765976
chebi:2739				anisotropine methylbromide		8,8-dimethyl-3-[(2-propylpentanoyl)oxy]-8-azoniabicyclo[3.2.1]octane bromide	Anisotropine methylbromide	octatropine methylbromide	endo-8,8-Dimethyl-3-((1-oxo-2-propylpentyl)oxy)-8-azoniabicyclo(3.2.1)octane bromide	362.34552	C17H32NO2.Br	Anisotropine methobromide	8-Methyltropinium bromide 2-propylvalerate	metilbromuro de octatropina	InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1	8-Methyltropinium bromide 2-propylpentanoate	Methyloctatropine bromide	octatropini methylbromidum	QSFKGMJOKUZAJM-UHFFFAOYSA-M	[Br-].CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C	methylbromure d'octatropine	8-Methyl-3-(2-propylpentanoyloxy)tropinium bromide				beilstein	4059741;	;kegg	C06830	D00232;	;formula	C17H32NO2.Br;	;drugbank	DB00517;	;cas	80-50-2;	;patent	US2962499;	;reaxys	4059741
chebi:119014				N-[(2R,3S,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-1-phenylmethanesulfonamide		C1C[C@@H]([C@@H](O[C@@H]1CCN)CO)NS(=O)(=O)CC2=CC=CC=C2	InChI=1S/C15H24N2O4S/c16-9-8-13-6-7-14(15(10-18)21-13)17-22(19,20)11-12-4-2-1-3-5-12/h1-5,13-15,17-18H,6-11,16H2/t13-,14-,15-/m0/s1	C15H24N2O4S	328.429	MDKMCQYBVAECJP-KKUMJFAQSA-N				lincs	LSM-30463;	;formula	C15H24N2O4S
chebi:15478		chebi:19691	chebi:1199	chebi:10949	chebi:19697	chebi:11619	chebi:1204		2-methylcrotonoyl-CoA		trans-2-Methylbut-2-enoyl-CoA	(E)-2-Methylcrotonoyl-CoA	2-Methylcrotanoyl-CoA	Methylcrotonoyl-CoA	Tigloyl-CoA	849.63594	C26H42N7O17P3S	PMWATMXOQQZNBX-DKBZLLMOSA-N	InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/b14-5+/t15-,18-,19-,20+,24-/m1/s1	Methylcrotonyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	C\\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	Tiglyl-CoA		chebi:19573		kegg	C03345;	;formula	C26H42N7O17P3S
chebi:103151				LSM-14496		C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21+,22+,23+/m0/s1	C25H35N3O6	YDHXSWOLXDIZHC-JWRSUQAPSA-N	473.563		chebi:24995		lincs	LSM-14496;	;formula	C25H35N3O6
chebi:30131				chloridoaluminium		[Al]Cl	AlCl	[AlCl]	Aluminum monochloride	InChI=1S/Al.ClH/h;1H/q+1;/p-1	chloridoaluminium	aluminium monochloride	62.43424	IZMHKHHRLNWLMK-UHFFFAOYSA-M				cas	13595-81-8;	;formula	AlCl
chebi:73640				Phe-Trp-Ala		L-Phe-L-Trp-L-Ala	F-W-A	BPIFSOUEUYDJRM-DCPHZVHLSA-N	C23H26N4O4	L-phenylalanyl-L-tryptophyl-L-alanine	C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O	422.47690	FWA	InChI=1S/C23H26N4O4/c1-14(23(30)31)26-22(29)20(12-16-13-25-19-10-6-5-9-17(16)19)27-21(28)18(24)11-15-7-3-2-4-8-15/h2-10,13-14,18,20,25H,11-12,24H2,1H3,(H,26,29)(H,27,28)(H,30,31)/t14-,18-,20-/m0/s1		chebi:47923		formula	C23H26N4O4
chebi:98164				LSM-9543		C25H30N4O4	CJMOIVLGTXOFHT-SQMBMXPBSA-N	InChI=1S/C25H30N4O4/c30-15-18-20-14-28-19(9-4-10-21(28)31)23(29(20)25(33)17-8-5-11-26-13-17)22(18)24(32)27-12-16-6-2-1-3-7-16/h4-5,8-11,13,16,18,20,22-23,30H,1-3,6-7,12,14-15H2,(H,27,32)/t18-,20-,22+,23+/m1/s1	C1CCC(CC1)CNC(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@@H]2N3C(=O)C5=CN=CC=C5)CO	450.531		chebi:26420	chebi:33859		lincs	LSM-9543;	;formula	C25H30N4O4
chebi:107598				3-[2-[[1-(3-chlorophenyl)-2,5-dioxo-4-imidazolidinylidene]methyl]-1-pyrrolyl]benzoic acid		C1=CC(=CC(=C1)N2C=CC=C2C=C3C(=O)N(C(=O)N3)C4=CC(=CC=C4)Cl)C(=O)O	InChI=1S/C21H14ClN3O4/c22-14-5-2-7-17(11-14)25-19(26)18(23-21(25)29)12-16-8-3-9-24(16)15-6-1-4-13(10-15)20(27)28/h1-12H,(H,23,29)(H,27,28)	SKNKQCUDNWAXHL-UHFFFAOYSA-N	407.807	C21H14ClN3O4				lincs	LSM-18954;	;formula	C21H14ClN3O4
chebi:66311				rostratin B		(4S,4aR,6aR,7aS,11S,11aR,13aR,14aS)-4,11-dihydroxydecahydro-1H,7H-6a,13a-epidithiopyrazino[1,2-a:4,5-a']diindole-1,6,8,13(7aH)-tetrone	[H][C@]12C[C@@]34SS[C@]5(C[C@]6([H])C(=O)CC[C@H](O)[C@]6([H])N5C3=O)C(=O)N4[C@@]1([H])[C@@H](O)CCC2=O	C18H20N2O6S2	ICKHXBRXCAORGF-ZJNFRVSGSA-N	424.49100	InChI=1S/C18H20N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h7-8,11-14,23-24H,1-6H2/t7-,8-,11+,12+,13-,14-,17-,18-/m1/s1		chebi:3992	chebi:35681	chebi:35489	chebi:24995		pmid	15332857;	;formula	C18H20N2O6S2;	;reaxys	10736174
chebi:69831				ostruthol		InChI=1S/C21H22O7/c1-5-12(2)20(23)28-17(21(3,4)24)11-26-19-13-6-7-18(22)27-16(13)10-15-14(19)8-9-25-15/h5-10,17,24H,11H2,1-4H3/b12-5-/t17-/m1/s1	C\\C=C(\\C)C(=O)O[C@H](COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O	WXULKGXQMWVWMP-OMLDUKLJSA-N	(R-(Z))-(2-Hydroxy-2-methyl-1-(((7-oxo-7H-furo(3,2-g)(1)benzopyran-4-yl)oxy)methyl)propyl) 2-methyl-2-butenoate	386.39520	C21H22O7				cas	642-08-0;	;pmid	21627108;	;formula	C21H22O7
chebi:104689				N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C32H46N4O5/c1-22-18-36(23(2)21-37)32(39)28-17-27(34-31(38)26-12-14-33-15-13-26)10-11-29(28)41-24(3)7-5-6-16-40-30(22)20-35(4)19-25-8-9-25/h10-15,17,22-25,30,37H,5-9,16,18-21H2,1-4H3,(H,34,38)/t22-,23+,24-,30-/m1/s1	C32H46N4O5	YDCDOYMHDVYTIM-UTSVKBTJSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4CC4	566.733		chebi:24995		lincs	LSM-16052;	;formula	C32H46N4O5
chebi:10049				XTP		524.16520	Xanthosine 5'-triphosphate	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O	InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1	O(5')-(tetrahydroxytriphosphoryl)xanthosine	Xanthosine triphosphate	xanthosine 5'-(tetrahydrogen triphosphate)	XTP	triphopsphoric acid 1-xanthosin-5'-yl ester	CAEFEWVYEZABLA-UUOKFMHZSA-N	C10H15N4O15P3		chebi:37045		cas	6253-56-1;	;kegg	C00700;	;formula	C10H15N4O15P3
chebi:78117				fatty acid anion 8:0		[O-]C([*])=O	C8H15O2	143.20350	fatty acid 8:0		chebi:58953		formula	C8H15O2
chebi:82497				Naphtho[1,2-b]fluoranthene		C24H14	Indeno[1,2,3-hi]chrysene	LFGDHICYJIULAO-UHFFFAOYSA-N	InChI=1S/C24H14/c1-2-7-16-15(6-1)12-13-19-21-11-5-10-20-17-8-3-4-9-18(17)23(24(20)21)14-22(16)19/h1-14H	302.36800	c1ccc-2c(c1)-c1cccc3c1c-2cc1c2ccccc2ccc31				cas	111189-32-3;	;kegg	C19465;	;formula	C24H14
chebi:101270				LSM-12637		465.546	InChI=1S/C25H31N5O4/c1-28(2)13-21(32)30-20-12-29-19(9-8-17(25(29)34)15-5-4-10-26-11-15)23(30)22(18(20)14-31)24(33)27-16-6-3-7-16/h4-5,8-11,16,18,20,22-23,31H,3,6-7,12-14H2,1-2H3,(H,27,33)/t18-,20-,22+,23+/m0/s1	BUXSVEZUKJHFER-NEKRIBJYSA-N	C25H31N5O4	CN(C)CC(=O)N1[C@H]2CN3C(=CC=C(C3=O)C4=CN=CC=C4)[C@@H]1[C@@H]([C@H]2CO)C(=O)NC5CCC5				lincs	LSM-12637;	;formula	C25H31N5O4
chebi:34660				cyclopropylamine		Aminocyclopropane	C3H7N	InChI=1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2	NC1CC1	HTJDQJBWANPRPF-UHFFFAOYSA-N	cyclopropanamine	57.09442		chebi:17062		cas	765-30-0;	;kegg	C14150;	;reaxys	741858;	;formula	C3H7N
chebi:78445		chebi:58397		alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine(2-)		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	alpha-NeuNAc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuNAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(2-)	ganglioside GD1a(2-)	NeuAc(alpha2-3)Gal(beta1-3)GalNAc(beta1-4)[NeuAc(alpha2-3)]Gal(beta1-4)Glc(beta1-1)Cer(2-)	C67H111N4O39R	alpha-NeupNAc-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-NeupNAc-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(2-)	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-4Glcbeta1-1Cer(2-)		chebi:88057	chebi:82637		pmid	8910600;	;formula	C67H111N4O39R
chebi:72963				N-hexadecanoylsphingosine 1-phosphate(2-)		615.86470	CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])([O-])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	CerP(d18:1/16:0)	N-hexadecanoylsphing-4-enine-1-phosphate	(2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-1-yl phosphate	InChI=1S/C34H68NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36H,3-26,28,30-31H2,1-2H3,(H,35,37)(H2,38,39,40)/p-2/b29-27+/t32-,33+/m0/s1	N-palmitoylsphing-4-enine-1-phosphate(2-)	UNRULDRRONAKLU-TURZORIXSA-L	N-palmitoylsphingosine 1-phosphate(2-)	C34H66NO6P	N-(hexadecanoyl)sphing-4-enine-1-phosphate	N-(hexadecanoyl)-sphing-4-enine-1-phosphate		chebi:57674		formula	C34H66NO6P
chebi:121459				N-[5-[(2-methylphenyl)methylthio]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide		CC1=CC=CC=C1CSC2=NN=C(S2)NC(=O)CC3=CC=CS3	RRXRUCYKAYEUQV-UHFFFAOYSA-N	361.509	C16H15N3OS3	InChI=1S/C16H15N3OS3/c1-11-5-2-3-6-12(11)10-22-16-19-18-15(23-16)17-14(20)9-13-7-4-8-21-13/h2-8H,9-10H2,1H3,(H,17,18,20)				lincs	LSM-32902;	;formula	C16H15N3OS3
chebi:29416				chlorine trioxide		ClO3	ClO3(.)	trioxido-lambda(7)-chloranyl	83.45090	TVWHTOUAJSGEKT-UHFFFAOYSA-N	(ClO3)(.)	[O]Cl(=O)=O	trioxidochlorine(.)	chlorine trioxide	InChI=1S/ClO3/c2-1(3)4				cas	13932-10-0;	;gmelin	1490;	;formula	ClO3
chebi:124731				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		527.620	MNOGTMRURUHZHU-YDIMBITNSA-N	C27H40F3N3O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3CCCCC3)[C@@H](C)CO	InChI=1S/C27H40F3N3O4/c1-18-14-33(19(2)17-34)26(36)22-13-21(31-25(35)11-12-27(28,29)30)9-10-23(22)37-24(18)16-32(3)15-20-7-5-4-6-8-20/h9-10,13,18-20,24,34H,4-8,11-12,14-17H2,1-3H3,(H,31,35)/t18-,19+,24-/m1/s1				lincs	LSM-36173;	;formula	C27H40F3N3O4
chebi:120651				N'-[1-[(cyclohexylamino)-oxomethyl]cyclopentyl]-N-(5-methyl-3-isoxazolyl)-N'-phenylbutanediamide		466.574	COXNDRJZODRCCW-UHFFFAOYSA-N	InChI=1S/C26H34N4O4/c1-19-18-22(29-34-19)28-23(31)14-15-24(32)30(21-12-6-3-7-13-21)26(16-8-9-17-26)25(33)27-20-10-4-2-5-11-20/h3,6-7,12-13,18,20H,2,4-5,8-11,14-17H2,1H3,(H,27,33)(H,28,29,31)	CC1=CC(=NO1)NC(=O)CCC(=O)N(C2=CC=CC=C2)C3(CCCC3)C(=O)NC4CCCCC4	C26H34N4O4				lincs	LSM-32093;	;formula	C26H34N4O4
chebi:70241				Actein		676.83390	InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29-,30+,32+,33-,34+,35-,36+,37-/m1/s1	C37H56O11	[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22C[C@@H](OC(C)=O)[C@]4(C)[C@@]5([H])[C@H](C)C[C@]6(O[C@H](O)[C@@]7(C)O[C@@]67[H])O[C@@]5([H])C[C@@]4(C)[C@]2([H])CC[C@@]3([H])C1(C)C	NEWMWGLPJQHSSQ-PSDKAYTQSA-N				pmid	21082802;	;formula	C37H56O11
chebi:31401		chebi:150440		cilostazol		6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydro-2(1H)-quinolinone	cilostazolum	InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)	369.46070	6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydrocarbostyril	3,4-dihydro-6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-2(1H)-quinolinone	RRGUKTPIGVIEKM-UHFFFAOYSA-N	cilostazol	O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1	C20H27N5O2	6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydroquinolin-2(1H)-one	6-[4-(1-Cyclohexyl-1H-tetrazol-5-yl)-butoxy]-3,4-dihydro-1H-quinolin-2-one		chebi:24995		wikipedia	Cilostazol;	;beilstein	3632017;	;lincs	LSM-3491;	;kegg	D01896;	;formula	369.46070	C20H27N5O2;	;drugbank	DB01166;	;cas	73963-72-1;	;patent	US4277479	BE878548;	;pmid	9873372	17500510
chebi:100040				LSM-11419		KIAQQOUXENLKMW-LMCOJAPRSA-N	449.467	C23H26F3N3O3	CCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@@H]1N2CCC(F)(F)F)CO	InChI=1S/C23H26F3N3O3/c1-2-27-21(31)19-16(13-30)18-12-29-17(20(19)28(18)11-10-23(24,25)26)9-8-15(22(29)32)14-6-4-3-5-7-14/h3-9,16,18-20,30H,2,10-13H2,1H3,(H,27,31)/t16-,18-,19+,20+/m1/s1				lincs	LSM-11419;	;formula	C23H26F3N3O3
chebi:61001				2-O-(6-phosphono-alpha-D-mannosyl)-D-glyceric acid		C9H17O12P	348.19780	OC[C@@H](O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O	(2R)-3-hydroxy-2-[(6-O-phosphono-alpha-D-mannopyranosyl)oxy]propanoic acid	BOLXAGHGKNGVBE-MTXRGOKVSA-N	InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,4-,5-,6+,7+,9+/m1/s1		chebi:63436	chebi:25384		kegg	C16699;	;formula	C9H17O12P
chebi:111550				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	C29H45N3O5	515.686	QPEXUVZRKHXLPB-IPVFLDMMSA-N	InChI=1S/C29H45N3O5/c1-20-16-32(21(2)19-33)29(35)24-10-7-11-25(30-28(34)23-12-14-36-15-13-23)27(24)37-26(20)18-31(3)17-22-8-5-4-6-9-22/h7,10-11,20-23,26,33H,4-6,8-9,12-19H2,1-3H3,(H,30,34)/t20-,21-,26-/m1/s1				lincs	LSM-22964;	;formula	C29H45N3O5
chebi:98567				N-[(2R,3S)-4-[(4-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-2-fluoro-N-methylbenzamide		InChI=1S/C23H30ClFN2O5S/c1-16(22(32-4)14-26(3)23(29)20-7-5-6-8-21(20)25)13-27(17(2)15-28)33(30,31)19-11-9-18(24)10-12-19/h5-12,16-17,22,28H,13-15H2,1-4H3/t16-,17-,22-/m0/s1	FWFBMTYWKZBKQZ-HOIFWPIMSA-N	C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@H](CN(C)C(=O)C2=CC=CC=C2F)OC	C23H30ClFN2O5S	501.013		chebi:35358		lincs	LSM-9946;	;formula	C23H30ClFN2O5S
chebi:32224				Tiemonium iodide		C18H24NO2S.I	Tiemonium iodide				cas	144-12-7;	;kegg	D01201;	;formula	C18H24NO2S.I
chebi:127278				(1S)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(2-methoxy-1-oxoethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		KJGKBEWVZMGFHV-HXUWFJFHSA-N	482.505	C25H27FN4O5	COCC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)NC5=CC=CC=C5F	InChI=1S/C25H27FN4O5/c1-34-11-21(32)29-12-25(13-29)14-30(24(33)28-18-6-4-3-5-17(18)26)20(10-31)23-22(25)16-8-7-15(35-2)9-19(16)27-23/h3-9,20,27,31H,10-14H2,1-2H3,(H,28,33)/t20-/m1/s1				lincs	LSM-38838;	;formula	C25H27FN4O5
chebi:64529				alpha-D-GalpNAc-(1->4)-beta-D-GlcpNAc		C16H28N2O11	alpha-D-N-acetylgalactosaminyl-(1->4)-beta-D-N-acetylglucosamine	CDOJPCSDOXYJJF-DIVHEFPVSA-N	2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose	424.40030	N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	alpha-D-GalNAc-(1->4)-beta-D-GlcNAc	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	GalNAcalpha1-4GlcNAcbeta	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	2-acetamido-4-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-2-deoxy-beta-D-glucopyranose	InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14-,15-,16-/m1/s1		chebi:60945		pmid	12626386;	;formula	C16H28N2O11
chebi:121248				4,7-dimethoxy-2,3-dihydroinden-1-one		COC1=C2CCC(=O)C2=C(C=C1)OC	MSGQVFMAKBIPNF-UHFFFAOYSA-N	C11H12O3	192.212	InChI=1S/C11H12O3/c1-13-9-5-6-10(14-2)11-7(9)3-4-8(11)12/h5-6H,3-4H2,1-2H3		chebi:24789		lincs	LSM-32691;	;formula	C11H12O3
chebi:86267				nitrotyrosine		nitrotyrosines	226.18610	C9H10N2O5		chebi:83925		wikipedia	Nitrotyrosine;	;formula	C9H10N2O5
chebi:107099				2-[3-oxo-1-[[[oxo(thiophen-2-yl)methyl]amino]-sulfanylidenemethyl]-2-piperazinyl]acetic acid propan-2-yl ester		C15H19N3O4S2	CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=CC=CS2	369.462	InChI=1S/C15H19N3O4S2/c1-9(2)22-12(19)8-10-13(20)16-5-6-18(10)15(23)17-14(21)11-4-3-7-24-11/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,16,20)(H,17,21,23)	IWJZMWXXLWXWNA-UHFFFAOYSA-N				lincs	LSM-18453;	;formula	C15H19N3O4S2
chebi:121483				1-(2,6-diethylphenyl)-3-[2-(3,4-dihydroxyphenyl)ethyl]thiourea		C19H24N2O2S	CCC1=C(C(=CC=C1)CC)NC(=S)NCCC2=CC(=C(C=C2)O)O	344.473	InChI=1S/C19H24N2O2S/c1-3-14-6-5-7-15(4-2)18(14)21-19(24)20-11-10-13-8-9-16(22)17(23)12-13/h5-9,12,22-23H,3-4,10-11H2,1-2H3,(H2,20,21,24)	HYQOFLWNPUNPDF-UHFFFAOYSA-N				lincs	LSM-32926;	;formula	C19H24N2O2S
chebi:48485				2-phenoxy-6-quinolyl triflate		C16H10F3NO4S	369.31500	InChI=1S/C16H10F3NO4S/c17-16(18,19)25(21,22)24-13-7-8-14-11(10-13)6-9-15(20-14)23-12-4-2-1-3-5-12/h1-10H	JCMMUUBOIDYZGQ-UHFFFAOYSA-N	2-phenoxy-6-quinolinyl trifluoromethanesulfonate	FC(F)(F)S(=O)(=O)Oc1ccc2nc(Oc3ccccc3)ccc2c1	2-phenoxyquinolin-6-yl trifluoromethanesulfonate		chebi:52473		patent	EP1870402;	;formula	C16H10F3NO4S
chebi:61132				N,N-dihydroxy-L-isoleucine		163.17170	SCCQCCCXSLYFHJ-WHFBIAKZSA-N	N,N-dihydroxy-L-isoleucine	CC[C@H](C)[C@H](N(O)O)C(O)=O	C6H13NO4	InChI=1S/C6H13NO4/c1-3-4(2)5(6(8)9)7(10)11/h4-5,10-11H,3H2,1-2H3,(H,8,9)/t4-,5-/m0/s1		chebi:50766		formula	C6H13NO4
chebi:75612				1-arachidonoylglycerol		1-Arachidonyl monoglyceride	InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-	5,8,11,14-eicosatetraenoic acid 2,3-dihydroxypropyl ester	2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OCC(O)CO	378.54540	Glyceryl arachidonate	Glyceryl monoarachidonate	1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycerol	C23H38O4	DCPCOKIYJYGMDN-DOFZRALJSA-N		chebi:35759		cas	35474-99-8;	;kegg	C13857;	;reaxys	2668019;	;formula	C23H38O4;	;pmid	17602815	15513825
chebi:128574				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		575.584	C27H32F3N7O4	COIGCJCCSTWSLX-LLJLJFOGSA-N	InChI=1S/C27H32F3N7O4/c1-17-11-37(18(2)15-38)26(40)22-10-21(32-25(39)14-36-16-31-33-34-36)8-9-23(22)41-24(17)13-35(3)12-19-4-6-20(7-5-19)27(28,29)30/h4-10,16-18,24,38H,11-15H2,1-3H3,(H,32,39)/t17-,18-,24+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-40128;	;formula	C27H32F3N7O4
chebi:72852				EpETE		epoxyicosatetraenoic acids	epoxyeicosatetraenoic acids	epoxyicosatetraenoic acid	epoxyeicosatetraenoic acid	EEQ		chebi:15904	chebi:26208	chebi:61498		formula	
chebi:107030				1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-pyrazolecarboxylic acid ethyl ester		CCOC(=O)C1=NN(C=C1O)C2=CC3=C(C=C2)OCCO3	IBFLUSMRXQCEJN-UHFFFAOYSA-N	InChI=1S/C14H14N2O5/c1-2-19-14(18)13-10(17)8-16(15-13)9-3-4-11-12(7-9)21-6-5-20-11/h3-4,7-8,17H,2,5-6H2,1H3	290.272	C14H14N2O5				lincs	LSM-18384;	;formula	C14H14N2O5
chebi:105484				N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C	C30H45N3O7S	InChI=1S/C30H45N3O7S/c1-21-18-33(22(2)20-34)30(35)27-17-24(31-41(36,37)26-13-11-25(38-6)12-14-26)10-15-28(27)40-23(3)9-7-8-16-39-29(21)19-32(4)5/h10-15,17,21-23,29,31,34H,7-9,16,18-20H2,1-6H3/t21-,22-,23-,29-/m1/s1	IVNRRFOIDKKMKL-PZNASWHRSA-N	591.761		chebi:24995		lincs	LSM-16847;	;formula	C30H45N3O7S
chebi:116038				N-[(4S,7S,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C	InChI=1S/C28H39N3O5/c1-7-27(32)29-22-12-13-25-23(14-22)28(33)30(4)17-26(35-6)19(2)15-31(20(3)18-36-25)16-21-10-8-9-11-24(21)34-5/h8-14,19-20,26H,7,15-18H2,1-6H3,(H,29,32)/t19-,20-,26-/m0/s1	KZQLWMFDTATSFP-DYLHXGEVSA-N	C28H39N3O5	497.627		chebi:24995		lincs	LSM-27494;	;formula	C28H39N3O5
chebi:114041				2-(dimethylamino)-N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)CN(C)C)C)[C@H](C)CO	C24H37N3O5S	BYBGYSIHVXXZCT-KNKQGSTJSA-N	479.635	InChI=1S/C24H37N3O5S/c1-7-8-9-10-20-11-12-23-21(13-20)32-22(15-26(6)24(29)16-25(4)5)18(2)14-27(19(3)17-28)33(23,30)31/h11-13,18-19,22,28H,7-8,14-17H2,1-6H3/t18-,19-,22+/m1/s1				lincs	LSM-25473;	;formula	C24H37N3O5S
chebi:127368				[(1R)-1'-ethylsulfonyl-7-methoxy-2,9-dimethyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		C19H27N3O4S	InChI=1S/C19H27N3O4S/c1-5-27(24,25)22-11-19(12-22)10-20(2)16(9-23)18-17(19)14-7-6-13(26-4)8-15(14)21(18)3/h6-8,16,23H,5,9-12H2,1-4H3/t16-/m0/s1	QKXFWYIICSVXNI-INIZCTEOSA-N	393.502	CCS(=O)(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C				lincs	LSM-38926;	;formula	C19H27N3O4S
chebi:80513				5-Methylhex-4-enoyl-CoA		C28H46N7O17P3S	CC(C)=CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C28H46N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h6,14-15,17,21-23,27,38-39H,5,7-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23?,27-/m1/s1	BEYYLHUMFMWPLH-AXEMQUGESA-N	877.68800				kegg	C16470;	;formula	C28H46N7O17P3S
chebi:118706				2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]-2-oxanyl]-N-(pyridin-4-ylmethyl)acetamide		C21H27N3O6S	449.522	COC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3=CC=NC=C3	InChI=1S/C21H27N3O6S/c1-29-16-3-2-4-18(11-16)31(27,28)24-19-6-5-17(30-20(19)14-25)12-21(26)23-13-15-7-9-22-10-8-15/h2-4,7-11,17,19-20,24-25H,5-6,12-14H2,1H3,(H,23,26)/t17-,19-,20-/m0/s1	XDZGUUVZSOVFIF-IHPCNDPISA-N				lincs	LSM-30155;	;formula	C21H27N3O6S
chebi:112799				N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide		CC1=CC(=C(C=C1)N2C(=C3CSCC3=N2)NC(=O)C4=CC5=C(C=C4)OCO5)C	C21H19N3O3S	InChI=1S/C21H19N3O3S/c1-12-3-5-17(13(2)7-12)24-20(15-9-28-10-16(15)23-24)22-21(25)14-4-6-18-19(8-14)27-11-26-18/h3-8H,9-11H2,1-2H3,(H,22,25)	393.461	BCHAKAQIAKWFAO-UHFFFAOYSA-N				lincs	LSM-24209;	;formula	C21H19N3O3S
chebi:93556				[4-[hydroxy(diphenyl)methyl]-1-piperidinyl]-[4-[hydroxy(diphenyl)methyl]-1-triazolyl]methanone		544.644	C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)N4C=C(N=N4)C(C5=CC=CC=C5)(C6=CC=CC=C6)O	C34H32N4O3	CYZUQDJBXAXVLN-UHFFFAOYSA-N	InChI=1S/C34H32N4O3/c39-32(38-25-31(35-36-38)34(41,28-17-9-3-10-18-28)29-19-11-4-12-20-29)37-23-21-30(22-24-37)33(40,26-13-5-1-6-14-26)27-15-7-2-8-16-27/h1-20,25,30,40-41H,21-24H2				lincs	LSM-3993;	;formula	C34H32N4O3
chebi:99751				N-[(2S,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		C1CC1C(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3	370.443	QCIRQJIZWMFOON-GBESFXJTSA-N	C21H26N2O4	InChI=1S/C21H26N2O4/c24-13-19-18(22-21(26)15-5-6-15)8-7-17(27-19)11-20(25)23-10-9-14-3-1-2-4-16(14)12-23/h1-4,7-8,15,17-19,24H,5-6,9-13H2,(H,22,26)/t17-,18-,19+/m0/s1				lincs	LSM-11130;	;formula	C21H26N2O4
chebi:118796				N-[(2-fluorophenyl)methyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		448.510	HGNKQCISEGSFPB-DZFGPLHGSA-N	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC=CC=C3F	C22H25FN2O5S	InChI=1S/C22H25FN2O5S/c1-15-6-9-18(10-7-15)31(28,29)25-20-11-8-17(30-21(20)14-26)12-22(27)24-13-16-4-2-3-5-19(16)23/h2-11,17,20-21,25-26H,12-14H2,1H3,(H,24,27)/t17-,20-,21+/m0/s1		chebi:35358		lincs	LSM-30245;	;formula	C22H25FN2O5S
chebi:2921				Aurachin D		JHMLNOXMSHURLQ-YEFHWUCQSA-N	363.537	Aurachin D	C25H33NO	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\Cc1c(C)[nH]c2ccccc2c1=O	InChI=1S/C25H33NO/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26-24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16H,8-9,11,13,17H2,1-5H3,(H,26,27)/b19-12+,20-16+				cas	108354-13-8;	;kegg	C10641;	;knapsack	C00002135;	;formula	C25H33NO
chebi:73151				(S)-4-hydroxy-2-oxohexanoic acid		146.14120	(4S)-4-hydroxy-2-oxohexanoic acid	CC[C@H](O)CC(=O)C(O)=O	C6H10O4	ALFQPWXBAWHVDP-BYPYZUCNSA-N	(4S)-4-hydroxy-2-ketohexanoic acid	(S)-4-hydroxy-2-ketohexanoic acid	InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/t4-/m0/s1		chebi:27530		pmid	22081904;	;formula	C6H10O4
chebi:17906		chebi:42849	chebi:42749	chebi:13767	chebi:19025	chebi:2648		aminoacetone		1-aminopropan-2-one	Aminoacetone	73.09382	1-AMINO-PROPAN-2-ONE	C3H7NO	1-Amino-2-propanone	BCDGQXUMWHRQCB-UHFFFAOYSA-N	InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3	CC(=O)CN		chebi:26292		cas	298-08-8;	;pdbechem	GLM;	;kegg	C01888;	;formula	C3H7NO
chebi:96950				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)[C@@H](C)CO	510.586	DZRIWTKXHLXUTO-YDIMBITNSA-N	C26H34N6O5	InChI=1S/C26H34N6O5/c1-18-14-31(19(2)16-33)25(34)10-7-11-32-21(13-27-29-32)17-36-24(18)15-30(3)26(35)22-12-23(37-28-22)20-8-5-4-6-9-20/h4-6,8-9,12-13,18-19,24,33H,7,10-11,14-17H2,1-3H3/t18-,19+,24-/m1/s1		chebi:24995		lincs	LSM-8329;	;formula	C26H34N6O5
chebi:87754				2,4-dimethyl-3-pentanone		InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3	2,4-dimethylpentan-3-one	114.186	HXVNBWAKAOHACI-UHFFFAOYSA-N	C7H14O	C(C(C)C)(C(C)C)=O		chebi:25892		cas	565-80-0;	;reaxys	773782;	;formula	C7H14O
chebi:99212				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[(5-phenyl-3-isoxazolyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		PSLHRRXQPKXPKM-IEOSBIPESA-N	548.674	C31H40N4O5	InChI=1S/C31H40N4O5/c1-6-10-30(36)32-24-13-14-26-28(15-24)39-20-22(3)35(17-21(2)29(38-5)19-34(4)31(26)37)18-25-16-27(40-33-25)23-11-8-7-9-12-23/h7-9,11-16,21-22,29H,6,10,17-20H2,1-5H3,(H,32,36)/t21-,22-,29-/m1/s1	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CC3=NOC(=C3)C4=CC=CC=C4)C)OC)C		chebi:24995		lincs	LSM-10591;	;formula	C31H40N4O5
chebi:30657				D-homoserine lactone		(3S)-3-amino-4,5-dihydrofuran-2(3H)-one	101.10390	InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m1/s1	QJPWUUJVYOJNMH-GSVOUGTGSA-N	D-homoserine lactone	N[C@@H]1CCOC1=O	C4H7NO2		chebi:17289		beilstein	80585;	;formula	C4H7NO2
chebi:86350				2-deoxy-D-ribonic acid		VBUWJOHKCBQXNU-IUYQGCFVSA-N	InChI=1S/C5H10O5/c6-2-4(8)3(7)1-5(9)10/h3-4,6-8H,1-2H2,(H,9,10)/t3-,4+/m0/s1	150.12990	C5H10O5	2-deoxy-D-erythro-pentonic acid	OC[C@@H](O)[C@@H](O)CC(O)=O		chebi:33753		hmdb	HMDB00366;	;reaxys	1723098;	;formula	C5H10O5
chebi:125937				[(1S,2aR,8bR)-4-[(3-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(4-oxanyl)methanone		C24H25FN2O4	C1COCCC1C(=O)N2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@H]2CO)C(=O)C5=CC(=CC=C5)F	InChI=1S/C24H25FN2O4/c25-17-5-3-4-16(12-17)23(29)26-13-20-22(18-6-1-2-7-19(18)26)21(14-28)27(20)24(30)15-8-10-31-11-9-15/h1-7,12,15,20-22,28H,8-11,13-14H2/t20-,21+,22+/m0/s1	RAIYMEHSZRPCGC-BHDDXSALSA-N	424.466				lincs	LSM-37504;	;formula	C24H25FN2O4
chebi:131996				ethyl 4-\{N-[(4-chlorophenyl)sulfonyl]-N-methylglycyl\}piperazine-1-carboxylate		C1(=CC=C(C=C1)Cl)S(=O)(N(C)CC(=O)N2CCN(CC2)C(=O)OCC)=O	ethyl 4-[2-[[(4-chlorophenyl)sulfonyl]methylamino]acetyl]-1-piperazinecarboxylate	ethyl 4-[N-(4-chlorobenzene-1-sulfonyl)-N-methylglycyl]piperazine-1-carboxylate	GVRRKYYMISVYGI-UHFFFAOYSA-N	403.883	InChI=1S/C16H22ClN3O5S/c1-3-25-16(22)20-10-8-19(9-11-20)15(21)12-18(2)26(23,24)14-6-4-13(17)5-7-14/h4-7H,3,8-12H2,1-2H3	4-[2-[[(4-chlorophenyl)sulfonyl]methylamino]acetyl]-1-piperazinecarboxylic acid, ethyl ester	C16H22ClN3O5S		chebi:35358	chebi:23003		pmid	26442911;	;formula	C16H22ClN3O5S
chebi:107477				1-[amino-[(4,7-dimethyl-2-quinazolinyl)amino]methylidene]-3-(3-methylphenyl)thiourea		HBMKYTBXLLTTGT-UHFFFAOYSA-N	364.469	C19H20N6S	InChI=1S/C19H20N6S/c1-11-5-4-6-14(9-11)22-19(26)25-17(20)24-18-21-13(3)15-8-7-12(2)10-16(15)23-18/h4-10H,1-3H3,(H4,20,21,22,23,24,25,26)	CC1=CC(=CC=C1)NC(=S)N=C(N)NC2=NC3=C(C=CC(=C3)C)C(=N2)C				lincs	LSM-18832;	;formula	C19H20N6S
chebi:68268				12-hydroxyplatencinic acid methyl ester		[H][C@@]12C[C@@]3([H])[C@](C)(CCC(=O)OC)C(=O)C=C[C@]3(C[C@@H]1O)CC2=C	304.38080	YNZQBHPCQCEONI-TZUPDSNESA-N	C18H24O4	InChI=1S/C18H24O4/c1-11-9-18-7-4-15(20)17(2,6-5-16(21)22-3)14(18)8-12(11)13(19)10-18/h4,7,12-14,19H,1,5-6,8-10H2,2-3H3/t12-,13-,14-,17-,18+/m0/s1		chebi:35748		pmid	21214253;	;formula	C18H24O4
chebi:78561				saturated fatty ester C43H86O2		C43H86O2	[*]C(=O)O[*]	635.14174		chebi:35748		formula	C43H86O2
chebi:102447				LSM-13798		C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC	YDHXSWOLXDIZHC-RUSSTMTCSA-N	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21-,22-,23+/m1/s1	473.563		chebi:24995		lincs	LSM-13798;	;formula	C25H35N3O6
chebi:93862				LSM-4433		InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3	DHZBEENLJMYSHQ-UHFFFAOYSA-N	CC12C3CCC(C1(C(=O)OC2=O)C)O3	196.200	C10H12O4				lincs	LSM-4433;	;formula	C10H12O4
chebi:99936				1-[(2R,3R)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-3-(4-fluorophenyl)-1-methylurea		OEVRCWMHWGKQED-STSQHVNTSA-N	InChI=1S/C24H33ClFN3O3/c1-17(13-29(18(2)16-30)14-19-7-5-6-8-22(19)25)23(32-4)15-28(3)24(31)27-21-11-9-20(26)10-12-21/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,27,31)/t17-,18+,23+/m1/s1	465.989	C24H33ClFN3O3	C[C@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@H](CN(C)C(=O)NC2=CC=C(C=C2)F)OC				lincs	LSM-11315;	;formula	C24H33ClFN3O3
chebi:97313				LSM-8692		InChI=1S/C24H28FN3O5S/c1-34(32,33)28-20-13-27-19(9-8-17(23(27)30)15-6-5-7-16(25)12-15)22(28)21(18(20)14-29)24(31)26-10-3-2-4-11-26/h5-9,12,18,20-22,29H,2-4,10-11,13-14H2,1H3/t18-,20-,21+,22+/m1/s1	489.562	WZTANFXJBQNXHQ-YJMBLLCNSA-N	C24H28FN3O5S	CS(=O)(=O)N1[C@@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)F)[C@H]1[C@H]([C@@H]2CO)C(=O)N5CCCCC5				lincs	LSM-8692;	;formula	C24H28FN3O5S
chebi:63982				Delta(6)-trans-12-epi-leukotriene B4		12-epi-Delta(6)-trans-leukotriene B4	CCCCC\\C=C/C[C@H](O)\\C=C\\C=C\\C=C\\[C@@H](O)CCCC(O)=O	C20H32O4	5S,12S-dihydroxy-6E,8E,10E,14Z-icosatetraenoic acid	336.46570	(5S,6E,8E,10E,12S,14Z)-5,12-dihydroxyeicosa-6,8,10,14-tetraenoic acid	VNYSSYRCGWBHLG-CTOJTRLNSA-N	5S,12S-dihydroxy-6E,8E,10E,14Z-eicosatetraenoic acid	(5S,6E,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid	6-trans-12-epi-Leukotriene B4	InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19+/m0/s1	5(S),12(S)-Dihydroxy-6,8,10,14-(trans,trans,trans,cis)-eicosatetraenoic acid		chebi:26208	chebi:15904	chebi:25029	chebi:24654	chebi:35972		cas	71548-19-1;	;hmdb	HMDB05088;	;reaxys	4696047;	;formula	C20H32O4;	;lipid_maps_instance	LMFA03020014
chebi:30565				plumbylium		PbH3(+)	210.22382	plumbylium	trihydridolead(1+)	H3Pb	[PbH3(+)]	InChI=1S/Pb.3H/q+1;;;	[H][Pb+]([H])[H]	NXRLSVFTIJTCNH-UHFFFAOYSA-N				gmelin	1485461;	;formula	H3Pb
chebi:109876				(2S)-2-[(4R,5R)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		ADEWQMCOYJIEMS-UFPGJGBJSA-N	484.653	InChI=1S/C27H36N2O4S/c1-5-6-8-11-23-14-15-27-25(16-23)33-26(19-28(4)18-24-12-9-7-10-13-24)21(2)17-29(22(3)20-30)34(27,31)32/h7,9-10,12-16,21-22,26,30H,5-6,17-20H2,1-4H3/t21-,22+,26+/m1/s1	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)CC3=CC=CC=C3)C)[C@@H](C)CO	C27H36N2O4S				lincs	LSM-21304;	;formula	C27H36N2O4S
chebi:82296				beta-Butyrolactone		InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3	GSCLMSFRWBPUSK-UHFFFAOYSA-N	C4H6O2	CC1CC(=O)O1	86.08920		chebi:49043		cas	3068-88-0;	;kegg	C19201;	;formula	C4H6O2
chebi:123429				1-[(4-fluoro-1-naphthalenyl)sulfonyl]piperidine		QXJQYGMSKPCECK-UHFFFAOYSA-N	InChI=1S/C15H16FNO2S/c16-14-8-9-15(13-7-3-2-6-12(13)14)20(18,19)17-10-4-1-5-11-17/h2-3,6-9H,1,4-5,10-11H2	C1CCN(CC1)S(=O)(=O)C2=CC=C(C3=CC=CC=C32)F	293.358	C15H16FNO2S				lincs	LSM-34871;	;formula	C15H16FNO2S
chebi:130657				N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-2-azetidinyl]methyl]-2-pyridinecarboxamide		388.463	InChI=1S/C23H24N4O2/c28-16-21-22(18-8-2-1-3-9-18)20(27(21)15-17-7-6-11-24-13-17)14-26-23(29)19-10-4-5-12-25-19/h1-13,20-22,28H,14-16H2,(H,26,29)/t20-,21-,22-/m1/s1	C23H24N4O2	SYVBQOCIBBMOLP-YPAWHYETSA-N	C1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2CO)CC3=CN=CC=C3)CNC(=O)C4=CC=CC=N4				lincs	LSM-42206;	;formula	C23H24N4O2
chebi:8210				pimara-8(14),15-diene		InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m0/s1	pimara-8(14),15-diene	XDSYKASBVOZOAG-RAUXBKROSA-N	C20H32	Pimaradiene	272.46808	[H][C@]12CC[C@@](C)(C=C)C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C	sandaracopimaradiene	sandaracopimara-8(14),15-diene	[4aS-(4aalpha,4bbeta,7beta,10abeta)]-7-ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,1,4a,7-tetramethylphenanthrene	8(14),15-sandaracopimaradiene		chebi:50062		cas	1686-61-9	1686-56-2;	;beilstein	2213371;	;kegg	C06086;	;formula	C20H32
chebi:3330				Calpeptin		N-Cbz-leu-nleu-al	C20H30N2O4	362.464	Calpeptin	InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1	PGGUOGKHUUUWAF-ROUUACIJSA-N	CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O		chebi:22475		cas	117591-20-5;	;lincs	LSM-2570;	;kegg	C11256;	;formula	C20H30N2O4
chebi:69961				Metasequoic acid C, (rel)-		C20H32O3	KKSRPYFDSRXBHV-PIGWEYSDSA-N	InChI=1S/C20H32O3/c1-13(12-18(21)22)6-8-16-14(2)7-9-17-19(16,4)11-10-15(3)20(17,5)23/h12,15-17,23H,2,6-11H2,1,3-5H3,(H,21,22)/b13-12+/t15-,16+,17-,19-,20-/m1/s1	320.46630	rel-4alpha-hydroxy-methyl-18-(4->3alpha)-abeolabda-8(17),E-13-dien-15-oic acid	[H][C@@]12CCC(=C)[C@H](CC\\C(C)=C\\C(O)=O)[C@@]1(C)CC[C@@H](C)[C@@]2(C)O		chebi:35744		pmid	21226514;	;formula	C20H32O3
chebi:124249				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-tetrazolyl)acetamide		C28H34F3N7O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	589.610	InChI=1S/C28H34F3N7O4/c1-18-12-38(19(2)16-39)27(41)11-21-10-23(33-26(40)15-37-17-32-34-35-37)8-9-24(21)42-25(18)14-36(3)13-20-4-6-22(7-5-20)28(29,30)31/h4-10,17-19,25,39H,11-16H2,1-3H3,(H,33,40)/t18-,19+,25+/m1/s1	RGXHKJAVIOAWHC-WYEJZRMESA-N				lincs	LSM-35691;	;formula	C28H34F3N7O4
chebi:65173				iloperidone		Fanapta	XMXHEBAFVSFQEX-UHFFFAOYSA-N	iloperidonum	426.48060	C24H27FN2O4	1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1- piperidinyl]propoxy]-3-methoxyphenyl]ethanone	4'-(3-(4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidino)propoxy)-3'-methoxyacetophenone	COc1cc(ccc1OCCCN1CCC(CC1)c1noc2cc(F)ccc12)C(C)=O	Zomaril	1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethanone	Fanapt	InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3	iloperidona	iloperidone		chebi:35618	chebi:51867	chebi:76224		wikipedia	Iloperidone;	;lincs	LSM-5598;	;kegg	D02666;	;formula	C24H27FN2O4;	;cas	133454-47-4;	;pmid	22617084	22465688	21600386	22453868	21474903	22161738	21289324	22217439;	;reaxys	7233425
chebi:131649				pregnanoic acid		pregnanoic acids				formula	
chebi:106651				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@@H]([C@@H](CN(C2=O)C)OC)C)C	C20H31N3O4	377.479	InChI=1S/C20H31N3O4/c1-6-19(24)22-15-7-8-17-16(9-15)20(25)23(4)11-18(26-5)13(2)10-21-14(3)12-27-17/h7-9,13-14,18,21H,6,10-12H2,1-5H3,(H,22,24)/t13-,14+,18+/m0/s1	NSJHBAKZFARZIY-PMUMKWKESA-N		chebi:24995		lincs	LSM-18009;	;formula	C20H31N3O4
chebi:52013				levochlorpheniramine		CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1	C16H19ClN2	SOYKEARSMXGVTM-OAHLLOKOSA-N	274.78800	InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m1/s1	l-chlorpheniramine	(-)-chlorpheniramine	(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine		chebi:52010		beilstein	7570195	87361;	;lincs	LSM-4008;	;formula	C16H19ClN2
chebi:78378				2-deoxy-alpha-L-fucosylaclacinomycin S zwitterion		2-deoxy-alpha-L-fucosylaclacinomycin S	(1R,2R,4S)-4-{[2,6-dideoxy-alpha-L-lyxo-hexopyranosyl-(1->4)-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl-(1->4)-2,3,6-trideoxy-3-(dimethylazaniumyl)-alpha-L-lyxo-hexopyranosyl]oxy}-2-ethyl-2,7-dihydroxy-1-(methoxycarbonyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-5-olate	CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC	C42H55NO16	DEGUCPPGAZTULS-UJSHPDKWSA-N	InChI=1S/C42H55NO16/c1-8-42(52)16-27(32-21(34(42)41(51)53-7)12-22-33(38(32)50)37(49)31-20(36(22)48)10-9-11-24(31)44)57-28-13-23(43(5)6)39(18(3)55-28)58-30-15-26(46)40(19(4)56-30)59-29-14-25(45)35(47)17(2)54-29/h9-12,17-19,23,25-30,34-35,39-40,44-47,50,52H,8,13-16H2,1-7H3/t17-,18-,19-,23-,25-,26-,27-,28-,29-,30-,34-,35+,39+,40+,42+/m0/s1	829.88320				pmid	15078101;	;formula	C42H55NO16
chebi:84265				N(1)-isopropyl-2-methylpropan-1,2-diamine		CC(C)NCC(C)(C)N	2-amino-1,1-dimethylethylisopropylamine	C7H18N2	2-methyl-N(1)-(propan-2-yl)propane-1,2-diamine	InChI=1S/C7H18N2/c1-6(2)9-5-7(3,4)8/h6,9H,5,8H2,1-4H3	130.23120	BVVNMQQFLWWRFT-UHFFFAOYSA-N		chebi:50981	chebi:17062		cas	5448-29-3;	;reaxys	1697834;	;formula	C7H18N2;	;pmid	25518943
chebi:27482		chebi:18682	chebi:338		(R)-coclaurine		285.33770	LVVKXRQZSRUVPY-OAHLLOKOSA-N	(1R)-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol	InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m1/s1	6-Methoxy-7-hydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline	(R)-Coclaurine	Machiline	C17H19NO3	d-Coclaurine	(+)-Coclaurine	(R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7-isoquinolinol	COc1cc2CCN[C@H](Cc3ccc(O)cc3)c2cc1O				cas	2196-60-3;	;beilstein	1546873;	;kegg	C06349;	;knapsack	C00025652	C00027647;	;formula	C17H19NO3
chebi:96451				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide		510.586	InChI=1S/C26H34N6O5/c1-18-14-31(19(2)16-33)25(34)10-7-11-32-21(13-27-29-32)17-36-24(18)15-30(3)26(35)22-12-23(37-28-22)20-8-5-4-6-9-20/h4-6,8-9,12-13,18-19,24,33H,7,10-11,14-17H2,1-3H3/t18-,19-,24+/m1/s1	C26H34N6O5	DZRIWTKXHLXUTO-IECBHUPTSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)[C@H](C)CO		chebi:24995		lincs	LSM-7830;	;formula	C26H34N6O5
chebi:94947				N-(2-aminophenyl)-4-[[[(2R,3R)-10-[[cyclohexyl(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		QDRBVCQGVAHXBS-PHLCOOFXSA-N	641.801	C37H47N5O5	InChI=1S/C37H47N5O5/c1-24-20-42(25(2)23-43)37(46)29-12-9-15-32(40-35(44)27-10-5-4-6-11-27)34(29)47-33(24)22-41(3)21-26-16-18-28(19-17-26)36(45)39-31-14-8-7-13-30(31)38/h7-9,12-19,24-25,27,33,43H,4-6,10-11,20-23,38H2,1-3H3,(H,39,45)(H,40,44)/t24-,25-,33+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO		chebi:22702		lincs	LSM-6166;	;formula	C37H47N5O5
chebi:107467				3-(2,7-dimethyl-1-quinolin-1-iumyl)-1-propanesulfonic acid		InChI=1S/C14H17NO3S/c1-11-4-6-13-7-5-12(2)15(14(13)10-11)8-3-9-19(16,17)18/h4-7,10H,3,8-9H2,1-2H3/p+1	C14H18NO3S	DAXHLBSWKNYEJG-UHFFFAOYSA-O	280.364	CC1=CC2=C(C=C1)C=CC(=[N+]2CCCS(=O)(=O)O)C				lincs	LSM-18822;	;formula	C14H18NO3S
chebi:121679				2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]thio]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide		458.801	KFKAEUKQQVPHHY-UHFFFAOYSA-N	InChI=1S/C17H10ClF3N4O4S/c18-10-4-9(17(19,20)21)5-22-14(10)23-13(26)6-30-16-25-24-15(29-16)8-1-2-11-12(3-8)28-7-27-11/h1-5H,6-7H2,(H,22,23,26)	C1OC2=C(O1)C=C(C=C2)C3=NN=C(O3)SCC(=O)NC4=C(C=C(C=N4)C(F)(F)F)Cl	C17H10ClF3N4O4S				lincs	LSM-33122;	;formula	C17H10ClF3N4O4S
chebi:66240				TMC-52C		C20H30N4O5	(2R*,3R*)-3-{[(2S)-1-({3-[(4-aminobutyl)amino]propyl}amino)-1-oxo-3-phenylpropan-2-yl]carbamoyl}oxirane-2-carboxylic acid	LYAOVDVXUUARTK-GTPINHCMSA-N	NCCCCNCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1OC1C(O)=O	406.47600	InChI=1S/C20H30N4O5/c21-9-4-5-10-22-11-6-12-23-18(25)15(13-14-7-2-1-3-8-14)24-19(26)16-17(29-16)20(27)28/h1-3,7-8,15-17,22H,4-6,9-13,21H2,(H,23,25)(H,24,26)(H,27,28)/t15-,16?,17?/m0/s1		chebi:35735	chebi:32955	chebi:25384		reaxys	8169550;	;formula	C20H30N4O5;	;pmid	9727388
chebi:66539				syncarpamide		COc1ccc(cc1OC)[C@@H](CNC(=O)\\C=C\\c1ccccc1)OC(=O)\\C=C\\c1ccccc1	InChI=1S/C28H27NO5/c1-32-24-16-15-23(19-25(24)33-2)26(34-28(31)18-14-22-11-7-4-8-12-22)20-29-27(30)17-13-21-9-5-3-6-10-21/h3-19,26H,20H2,1-2H3,(H,29,30)/b17-13+,18-14+/t26-/m1/s1	C28H27NO5	457.51770	CUXXAUBWEIJETF-AMVLLGRPSA-N	(1S)-1-(3,4-dimethoxyphenyl)-2-{[(2E)-3-phenylprop-2-enoyl]amino}ethyl (2E)-3-phenylprop-2-enoate		chebi:51751	chebi:36087		pmid	14738394;	;formula	C28H27NO5;	;reaxys	9955030
chebi:116773				2-[(1-methyl-2-imidazolyl)thio]-1-(2-naphthalenyl)ethanone		C16H14N2OS	CN1C=CN=C1SCC(=O)C2=CC3=CC=CC=C3C=C2	282.362	YTSHBFIBNUVZDE-UHFFFAOYSA-N	InChI=1S/C16H14N2OS/c1-18-9-8-17-16(18)20-11-15(19)14-7-6-12-4-2-3-5-13(12)10-14/h2-10H,11H2,1H3				lincs	LSM-28225;	;formula	C16H14N2OS
chebi:105762				3-chloro-7-methoxy-4-methyl-1-benzopyran-2-one		CC1=C(C(=O)OC2=C1C=CC(=C2)OC)Cl	C11H9ClO3	AEMKPSYXSVLTAJ-UHFFFAOYSA-N	224.641	InChI=1S/C11H9ClO3/c1-6-8-4-3-7(14-2)5-9(8)15-11(13)10(6)12/h3-5H,1-2H3				lincs	LSM-17124;	;formula	C11H9ClO3
chebi:114148				(2S)-2-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C30H36N2O7S/c1-20-15-32(21(2)18-33)40(34,35)30-12-10-23(24-7-5-6-8-25(24)36-4)14-28(30)39-29(20)17-31(3)16-22-9-11-26-27(13-22)38-19-37-26/h5-14,20-21,29,33H,15-19H2,1-4H3/t20-,21+,29+/m1/s1	YWADXHNDBHGHLS-CGQTXMLISA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	568.683	C30H36N2O7S				lincs	LSM-25579;	;formula	C30H36N2O7S
chebi:60052				siroheme(8-)		C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(=Cc5c(CC([O-])=O)c(CCC([O-])=O)c6C=C7C(CCC([O-])=O)=C(CC([O-])=O)C8=[N+]7[Fe--]4(N2C1=C8)n56)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O	siroheme	DLKSSIHHLYNIKN-QIISWYHFSA-D	[3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappaN(21),kappaN(22),kappaN(23),kappaN(24)]tetrapropanoato(10-)]ferrate(6-)	908.59700	C42H36FeN4O16	InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-10/t23-,24-,41+,42+;/m1./s1	siroheme hexaanion				formula	C42H36FeN4O16
chebi:91613				4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide		COC1=CC=C(C=C1)C2CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=CC=C4	407.487	C22H21N3O3S	QBNZBMVRFYREHK-UHFFFAOYSA-N	InChI=1S/C22H21N3O3S/c1-28-19-11-7-17(8-12-19)22-15-21(16-5-3-2-4-6-16)24-25(22)18-9-13-20(14-10-18)29(23,26)27/h2-14,22H,15H2,1H3,(H2,23,26,27)		chebi:35358		lincs	LSM-1429;	;formula	C22H21N3O3S
chebi:74889				1-dodecylguanidine acetate		dodecylguanidine monoacetate	1-dodecylguanidine acetate	n-dodecylguanidine acetate	1-dodecylguanidinium acetate	(dodecylamino)(imino)methanaminium acetate	aceto de N-dodecilguanidina	dodine acetate	laurylguanidine acetate	dodecylguanidine acetate	C15H33N3O2	InChI=1S/C13H29N3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;1-2(3)4/h2-12H2,1H3,(H4,14,15,16);1H3,(H,3,4)	n-dodecylguanidine monoacetate	dodine	287.44140	YIKWKLYQRFRGPM-UHFFFAOYSA-N	n-dodecylguanidinium monoacetate	CC(O)=O.CCCCCCCCCCCCNC(N)=N	n-dodecylguanidinium acetate	amino(dodecylamino)methaniminium acetate	N-Dodecylguanidineacetat				pesticides	dodine;	;kegg	C18723;	;formula	C15H33N3O2;	;cas	2439-10-3;	;patent	US2921881	US2867562;	;agr	IND22000713;	;pmid	9397185	21391507	17617418	4077947	1381663	8229668	7464578	7356304	13761521	23175430;	;reaxys	6546960
chebi:31473				Dialicor		Etafenone hydrochloride	Dialicor	C21H27NO2.HCl	BYWIEEUABBZFEE-UHFFFAOYSA-N	361.906	InChI=1S/C21H27NO2.ClH/c1-3-22(4-2)16-17-24-21-13-9-8-12-19(21)20(23)15-14-18-10-6-5-7-11-18;/h5-13H,3-4,14-17H2,1-2H3;1H	Cl.CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1				cas	2192-21-4;	;kegg	D01440	C12886;	;formula	C21H27NO2.HCl
chebi:4701				Doronine		VGRSISYREBBIAL-XAHVSKGQSA-N	Doronine	4,8-Secosenecionan-8,11,16-trione, 15,20-dihydro-12-(acetyloxy)-20-chloro-15-hydroxy-4-methyl-	C[C@@H](Cl)[C@@]1(O)C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)OC\\C2=C\\CN(C)CC[C@@H](OC1=O)C2=O	C21H30ClNO8	InChI=1S/C21H30ClNO8/c1-12-10-21(28,13(2)22)19(27)30-16-7-9-23(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,28H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21+/m1/s1	459.919		chebi:33308	chebi:17087		cas	60367-00-2;	;kegg	C10286;	;knapsack	C00002084;	;formula	C21H30ClNO8
chebi:80784				Plakinamine A		C[C@H](CC1=NCCC1=C(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C29H46N2/c1-18(2)22-12-15-31-27(22)16-19(3)24-8-9-25-23-7-6-20-17-21(30)10-13-28(20,4)26(23)11-14-29(24,25)5/h7,19-21,24-26H,6,8-17,30H2,1-5H3/t19-,20+,21-,24-,25+,26+,28+,29-/m1/s1	422.68890	CWYDWJDPKSMUPT-MADLDNGBSA-N	C29H46N2				cas	93474-13-6;	;kegg	C16894;	;formula	C29H46N2
chebi:57337				2-methylcrotonoyl-CoA(4-)		PMWATMXOQQZNBX-DKBZLLMOSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	C\\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/b14-5+/t15-,18-,19-,20+,24-/m1/s1	845.60300	C26H38N7O17P3S	(2E)-2-methylbutenoyl-CoA		chebi:57260		formula	C26H38N7O17P3S
chebi:107042				(2S)-2-[[[5-[[5-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]pentylamino]-oxomethyl]-1H-imidazol-4-yl]-oxomethyl]amino]propanoic acid tert-butyl ester		C22H37N5O6	C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)NCCCCCNC(=O)OC(C)(C)C	467.560	ZXJLEJXGLNEYOY-AWEZNQCLSA-N	InChI=1S/C22H37N5O6/c1-14(19(30)32-21(2,3)4)27-18(29)16-15(25-13-26-16)17(28)23-11-9-8-10-12-24-20(31)33-22(5,6)7/h13-14H,8-12H2,1-7H3,(H,23,28)(H,24,31)(H,25,26)(H,27,29)/t14-/m0/s1		chebi:51569		lincs	LSM-18396;	;formula	C22H37N5O6
chebi:122215				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide		C1COCCN1C(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=C3	C20H26N2O5	InChI=1S/C20H26N2O5/c23-14-18-17(21-19(24)12-15-4-2-1-3-5-15)7-6-16(27-18)13-20(25)22-8-10-26-11-9-22/h1-7,16-18,23H,8-14H2,(H,21,24)/t16-,17-,18+/m1/s1	374.432	IQQRIWPPTLHHIL-KURKYZTESA-N		chebi:22160		lincs	LSM-33658;	;formula	C20H26N2O5
chebi:116878				5-(2-amino-4-thiazolyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid methyl ester		InChI=1S/C11H13N3O2S/c1-5-8(10(15)16-3)6(2)13-9(5)7-4-17-11(12)14-7/h4,13H,1-3H3,(H2,12,14)	251.306	CC1=C(NC(=C1C(=O)OC)C)C2=CSC(=N2)N	CCWIILKSNVTARS-UHFFFAOYSA-N	C11H13N3O2S				lincs	LSM-28329;	;formula	C11H13N3O2S
chebi:43043		chebi:43039	chebi:32912		hexadecane-1-sulfonic acid		1-hexadecanesulfonic acid	1-HEXADECANOSULFONIC ACID	SSILHZFTFWOUJR-UHFFFAOYSA-N	cetylsulfonic acid	hexadecane-1-sulphonic acid	CCCCCCCCCCCCCCCCS(O)(=O)=O	306.50536	hexadecane-1-sulfonic acid	InChI=1S/C16H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H,17,18,19)	C16H34O3S		chebi:47901		cas	6140-88-1;	;drugbank	DB02776;	;pdbechem	HDS;	;beilstein	1789439;	;formula	306.50536	C16H34O3S
chebi:126626				N-[(3R,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		C32H46FN3O6S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4CC4	619.790	InChI=1S/C32H46FN3O6S/c1-22-18-36(23(2)21-37)32(38)29-17-27(34-43(39,40)28-13-10-26(33)11-14-28)12-15-30(29)42-24(3)7-5-6-16-41-31(22)20-35(4)19-25-8-9-25/h10-15,17,22-25,31,34,37H,5-9,16,18-21H2,1-4H3/t22-,23-,24+,31+/m0/s1	RTHCXGNRZPZERE-UBWFJNMSSA-N		chebi:24995		lincs	LSM-38189;	;formula	C32H46FN3O6S
chebi:26173				poly-L-glutamic acid		poly-L-glutamic acids		chebi:16670		formula	
chebi:68897				calysolin II		11S-jalapinolic acid 11-O-(2-O-2S,3S-niloyl,4-O-tigloyl)-alpha-L-rhamnopyranosyl-(1->2)-[O-beta-D-glucopyranosyl-(1->6)-O-(3,4-di-O-2S-methylbutyryl)-beta-D-glucopyranosyl-(1->3)]-O-beta-D-glucopyranosyl-(1->2)-beta-D-quinovopyranoside,intramolecular 1,2''''-ester	DFZYDYFJPRQWLY-KPYOPUIHSA-N	1383.56160	CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](C)O[C@H]4O1)[C@@H]3O[C@@H]1O[C@@H](C)[C@H](OC(=O)C(\\C)=C\\C)[C@@H](O)[C@H]1OC(=O)[C@@H](C)[C@H](C)O)[C@H](O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]2OC(=O)[C@@H](C)CC	C66H110O30	InChI=1S/C66H110O30/c1-12-16-22-25-38-26-23-20-18-17-19-21-24-27-42(70)89-54-47(75)44(72)39(28-67)86-63(54)82-30-41-51(91-59(79)32(6)14-3)53(92-60(80)33(7)15-4)49(77)62(88-41)94-52-45(73)40(29-68)87-66(95-55-46(74)43(71)36(10)83-64(55)85-38)57(52)96-65-56(93-61(81)34(8)35(9)69)48(76)50(37(11)84-65)90-58(78)31(5)13-2/h13,32-41,43-57,62-69,71-77H,12,14-30H2,1-11H3/b31-13+/t32-,33-,34-,35-,36+,37-,38-,39+,40+,41+,43+,44+,45+,46-,47-,48+,49+,50-,51+,52-,53+,54+,55+,56+,57+,62-,63+,64-,65-,66-/m0/s1		chebi:63944		reaxys	22105255;	;formula	C66H110O30;	;pmid	21992192
chebi:24720				(hydroxymethyl)(methyl)silanediol		C2H8O3Si	108.16862	WDZZBNDDWHASBC-UHFFFAOYSA-N	(hydroxymethyl)(methyl)silanediol	InChI=1S/C2H8O3Si/c1-6(4,5)2-3/h3-5H,2H2,1H3	C[Si](O)(O)CO				um-bbd_compid	c0572;	;formula	C2H8O3Si
chebi:130892				N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		601.799	C32H47N3O6S	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4	BVXYTNIWYSYKAL-XDAUYTPDSA-N	InChI=1S/C32H47N3O6S/c1-23-19-35(24(2)22-36)32(37)29-18-27(33-42(38,39)28-11-6-5-7-12-28)15-16-30(29)41-25(3)10-8-9-17-40-31(23)21-34(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,33,36H,8-10,13-14,17,19-22H2,1-4H3/t23-,24+,25-,31-/m1/s1		chebi:24995		lincs	LSM-42441;	;formula	C32H47N3O6S
chebi:38716				carboxylic acid dianion		carboxylic acid dianions	carboxylic acid dianion		chebi:29067		
chebi:24410				glycosylphosphatidylinositol		glycophosphatidylinositols	glycosylphosphatidylinositols		chebi:24397	chebi:28874		formula	
chebi:81722				Sulfadimethoxine sodium		C12H13N4NaO4S	332.31100	DQDZQHMCPDUUPC-UHFFFAOYSA-N	[Na+].COc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(OC)n1	InChI=1S/C12H13N4O4S.Na/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9;/h3-7H,13H2,1-2H3;/q-1;+1				cas	1037-50-9;	;kegg	C18386	D08538;	;formula	C12H13N4NaO4S
chebi:130920				LSM-42468		QXMNWFOSYHIOCR-ZWEKWIFMSA-N	InChI=1S/C28H25FN2O3/c29-23-8-4-7-22(15-23)28(34)30-16-24-27(25(18-32)31(24)26(33)17-30)21-13-11-20(12-14-21)10-9-19-5-2-1-3-6-19/h1-15,24-25,27,32H,16-18H2/t24-,25+,27+/m0/s1	C28H25FN2O3	C1[C@H]2[C@H]([C@H](N2C(=O)CN1C(=O)C3=CC(=CC=C3)F)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	456.509				lincs	LSM-42468;	;formula	C28H25FN2O3
chebi:39870		chebi:38938	chebi:39865		propylamine		1-aminopropane	1-Propylamine	1-propanamine	mono-n-propylamine	n-propylamine	CCCN	propylamine	C3H9N	propan-1-amine	InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3	WGYKZJWCGVVSQN-UHFFFAOYSA-N	59.11030				pmid	24630062;	;wikipedia	Propylamine;	;hmdb	HMDB34006;	;gmelin	1529;	;formula	59.11030	C3H9N;	;cas	107-10-8;	;beilstein	1098243;	;reaxys	1098243;	;metacyc	CPD-9379
chebi:28387		chebi:10697	chebi:27030		(2-trans,6-cis)-dodeca-2,6-dienoyl-CoA		BNPQDIKRZDRREL-GQUYLXGASA-N	(2-trans,6-cis)-dodeca-2,6-dienoyl-coenzyme A	trans,cis-Lauro-2,6-dienoyl-CoA	trans,cis-2,6-laurodienoyl-coenzyme A	CCCCC\\C=C/CC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C33H54N7O17P3S	945.80612	(2t,6c)-lauro-2,6-dienoyl-coenzyme A	(2t,6c)-dodecadienoyl-coenzyme A	InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,12-13,20-22,26-28,32,43-44H,4-7,10-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b9-8-,13-12+/t22-,26-,27-,28+,32-/m1/s1	trans,cis-lauro-2,6-dienoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,6Z)-dodeca-2,6-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:61907	chebi:51006		kegg	C05279;	;formula	C33H54N7O17P3S
chebi:113436				(8R,9S)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)O)N=N2)[C@@H](C)CO	C23H35N5O4	445.556	YNSZNIPNNMZZOV-KGVIQGDOSA-N	InChI=1S/C23H35N5O4/c1-17-11-28(18(2)15-29)23(31)5-4-10-27-13-20(24-25-27)16-32-22(17)14-26(3)12-19-6-8-21(30)9-7-19/h6-9,13,17-18,22,29-30H,4-5,10-12,14-16H2,1-3H3/t17-,18+,22-/m1/s1		chebi:24995		lincs	LSM-24846;	;formula	C23H35N5O4
chebi:63621		chebi:9028		saquinavir		N(1)-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N(2)-(quinolin-2-ylcarbonyl)-L-aspartamide	C38H50N6O5	QWAXKHKRTORLEM-UGJKXSETSA-N	InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1	Fortovase	saquinavir	[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C	670.84080				wikipedia	Saquinavir;	;lincs	LSM-2205;	;kegg	D00429;	;formula	C38H50N6O5;	;drugbank	DB01232;	;cas	127779-20-8;	;patent	EP432695	US5196438;	;pmid	21819645	22159894	21600016	21819804	22024400	22104402	22150669	21135186	21683096	22136805;	;reaxys	5469491
chebi:72672				(2S-3S)-versiconal hemiacetal		InChI=1S/C18H14O8/c19-2-1-7-13-11(26-18(7)25)5-9-14(17(13)24)16(23)12-8(15(9)22)3-6(20)4-10(12)21/h3-5,7,18-21,24-25H,1-2H2/t7-,18-/m0/s1	358.29900	(2S-3S)-2,4,6,8-tetrahydroxy-3-(2-hydroxyethyl)-2,3-dihydroanthra[2,3-b]furan-5,10-dione	CMMJVRKBQZHKPV-VIIUKITBSA-N	OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12	C18H14O8		chebi:71638		formula	C18H14O8
chebi:78042				5-fluoroanthranilic acid		155.12640	InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)	2-amino-5-fluorobenzoic acid	Nc1ccc(F)cc1C(O)=O	C7H6FNO2	FPQMGQZTBWIHDN-UHFFFAOYSA-N		chebi:22495		formula	C7H6FNO2;	;cas	446-08-2;	;patent	EP0647615	EP0647614	CN1477097;	;pmid	21497545	10790693	22618436;	;metacyc	CPD0-1487;	;reaxys	2803664
chebi:123787				(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		C23H37N3O3	InChI=1S/C23H37N3O3/c1-16-12-26(17(2)15-27)23(28)11-19-10-20(24(3)4)8-9-21(19)29-22(16)14-25(5)13-18-6-7-18/h8-10,16-18,22,27H,6-7,11-15H2,1-5H3/t16-,17-,22+/m1/s1	403.559	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3CC3)[C@H](C)CO	DVEIBRZUURAMSY-YVHKJVDXSA-N		chebi:23665		lincs	LSM-35229;	;formula	C23H37N3O3
chebi:149226				fenoterol		InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3	5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,3-diol	phenoterol	fenoterol	1-(3,5-dihydroxyphenyl)-1-hydroxy-2-((4-hydroxyphenyl)isopropylamino)ethane	C17H21NO4	3,5-dihydroxy-alpha-(((p-hydroxy-alpha-methylphenethyl)amino)methyl)benzyl alcohol	303.35290	fenoterolum	LSLYOANBFKQKPT-UHFFFAOYSA-N	1-(p-hydroxyphenyl)-2-((beta-hydroxy-beta-(3',5'-dihydroxyphenyl))ethyl)aminopropane	CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1	5-{1-Hydroxy-2-[2-(4-hydroxy-phenyl)-1-methyl-ethylamino]-ethyl}-benzene-1,3-diol		chebi:35681		wikipedia	Fenoterol;	;lincs	LSM-1948;	;kegg	D04157;	;hmdb	HMDB15405;	;formula	C17H21NO4;	;patent	US3341593	BE640433;	;cas	13392-18-2;	;drugbank	DB01288;	;reaxys	2157041;	;pmid	17506540	19890360	17845020
chebi:65628				16beta-[(alpha-L-arabinopyranosyl)oxy]-3beta-[(beta-D-glucopyranosyl)oxy]-17alpha-hydroxycholest-5-en-22-one		(3beta,16beta,20R)-16-(alpha-L-arabinopyranosyloxy)-17-hydroxy-22-oxocholest-5-en-3-yl beta-D-glucopyranoside	[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@]1(O)[C@@H](C)C(=O)CCC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	726.89110	InChI=1S/C38H62O13/c1-18(2)6-9-25(40)19(3)38(47)28(51-34-32(45)29(42)26(41)17-48-34)15-24-22-8-7-20-14-21(10-12-36(20,4)23(22)11-13-37(24,38)5)49-35-33(46)31(44)30(43)27(16-39)50-35/h7,18-19,21-24,26-35,39,41-47H,6,8-17H2,1-5H3/t19-,21-,22+,23-,24-,26-,27+,28-,29-,30+,31-,32+,33+,34-,35+,36-,37-,38+/m0/s1	C38H62O13	NQDDCCOUDFVXKO-DAVJFRSBSA-N		chebi:22798		pmid	11515577	12398536;	;formula	C38H62O13
chebi:86233				KGKGKGKGKGENPVVHFFKNIVTPRTP		VPALZPMBPGVNNR-KPCMZALCSA-N	L-lysylglycyl-L-lysylglycyl-L-lysylglycyl-L-lysylglycyl-L-lysylglycyl-L-glutaminyl-L-asparaginyl-L-prolyl-L-valyl-L-valyl-L-histidyl-L-phenylalanyl-L-phenylalanyl-L-lysyl-L-asparaginyl-L-isoleucyl-L-valyl-L-threonyl-L-prolyl-L-arginyl-L-threonyl-L-proline	CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O	[KG]5-ENPVVHFFKNIVTPRTP	Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro	InChI=1S/C133H219N41O33/c1-11-75(8)108(128(202)168-107(74(6)7)127(201)171-110(77(10)176)130(204)173-58-32-45-94(173)123(197)160-87(44-30-56-147-133(144)145)118(192)170-109(76(9)175)131(205)174-59-33-47-96(174)132(206)207)169-122(196)92(63-98(142)178)163-116(190)86(43-23-29-55-139)159-119(193)89(60-78-34-14-12-15-35-78)161-120(194)90(61-79-36-16-13-17-37-79)162-121(195)91(62-80-65-146-71-153-80)164-125(199)105(72(2)3)167-126(200)106(73(4)5)166-124(198)95-46-31-57-172(95)129(203)93(64-99(143)179)165-117(191)88(48-49-97(141)177)158-104(184)70-152-115(189)85(42-22-28-54-138)157-103(183)69-151-114(188)84(41-21-27-53-137)156-102(182)68-150-113(187)83(40-20-26-52-136)155-101(181)67-149-112(186)82(39-19-25-51-135)154-100(180)66-148-111(185)81(140)38-18-24-50-134/h12-17,34-37,65,71-77,81-96,105-110,175-176H,11,18-33,38-64,66-70,134-140H2,1-10H3,(H2,141,177)(H2,142,178)(H2,143,179)(H,146,153)(H,148,185)(H,149,186)(H,150,187)(H,151,188)(H,152,189)(H,154,180)(H,155,181)(H,156,182)(H,157,183)(H,158,184)(H,159,193)(H,160,197)(H,161,194)(H,162,195)(H,163,190)(H,164,199)(H,165,191)(H,166,198)(H,167,200)(H,168,202)(H,169,196)(H,170,192)(H,171,201)(H,206,207)(H4,144,145,147)/t75?,76?,77?,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,105-,106-,107-,108-,109-,110-/m0/s1	C133H219N41O33	LysGlyLysGlyLysGlyLysGlyLysGlyGluAsnProValValHisPhePheLysAsnIleValThrProArgThrPro	K G K G K G K G K G E N P V V H F F K N I V T P R T P	2920.41690		chebi:15841		pmid	26082772;	;formula	C133H219N41O33
chebi:43403				N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]acetamide		N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]acetamide	(2R,3R,4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5-HYDROXYMETHYL-PIPERIDINE	InChI=1S/C8H16N2O4/c1-4(12)10-8-7(14)6(13)5(3-11)2-9-8/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8-/m1/s1	204.22372	[H]OC([H])([H])[C@@]1([H])C([H])([H])N([H])[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H]	C8H16N2O4	IWVRQJNSUOIUFV-VGRMVHKJSA-N				pdbechem	IFG;	;formula	C8H16N2O4
chebi:81020				Nocardicin B		500.45810	C23H24N4O9	CTNZOGJNVIFEBA-TWTPMLPMSA-N	InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18+/t16-,17+,19-/m1/s1	N[C@H](CCOc1ccc(cc1)C(=N/O)\\C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)C(O)=O		chebi:50695		cas	60134-71-6;	;kegg	C17350;	;formula	C23H24N4O9
chebi:108				(-)-phaseolin		C20H20O4	YAHJJEDSBUXVRQ-KXBFYZLASA-N	phaseollin	phaseolin	InChI=1S/C20H20O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-6,9,15,19,21H,7-8,10H2,1-2H3/t15-,19-/m0/s1	(6bR,12bR)-3,3-dimethyl-2,3,6b,12b-tetrahydro-1H,7H-chromeno[6',5':4,5]furo[3,2-c]chromen-10-ol	324.371	C12=C3C(=CC=C2OC(CC1)(C)C)[C@]4([C@@](O3)(C=5C=CC(O)=CC5OC4)[H])[H]	(-)-Phaseollin		chebi:26377		wikipedia	Phaseolin_(pterocarpan);	;kegg	C10514;	;hmdb	HMDB34173;	;formula	C20H20O4;	;lipid_maps_instance	LMPK12070020;	;cas	13401-40-6;	;pmid	17964704;	;knapsack	C00002559
chebi:88283				Durazol blue 4R		PTIWCWYYGIRDIZ-UHFFFAOYSA-K	Durazol blue	Sirius supra blue F3R	C12=CC=C(C=C1C=C(C(=C2O)N=NC=3C=C(C(=CC3OC)N=NC=4C=C(C=C5C4C(=CC(=C5)S([O-])(=O)=O)O)S([O-])(=O)=O)C)S([O-])(=O)=O)NC=6C=CC=CC6.[Na+].[Na+].[Na+]	trisodium 4-({4-[(6-anilino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl}diazenyl)-5-hydroxynaphthalene-2,7-disulfonate	C.I. Direct Blue 67	Trisodium 4-hydroxy-5-((4-((1-hydroxy-6-(phenylamino)-3-sulphonato-2-naphthyl)azo)-5-methoxy-2-methylphenyl)azo)naphthalene-2,7-disulphonate	InChI=1S/C34H27N5O12S3.3Na/c1-18-10-27(37-39-33-31(54(48,49)50)14-19-11-22(8-9-25(19)34(33)41)35-21-6-4-3-5-7-21)30(51-2)17-26(18)36-38-28-15-23(52(42,43)44)12-20-13-24(53(45,46)47)16-29(40)32(20)28;;;/h3-17,35,40-41H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50);;;/q;3*+1/p-3	C34H24N5Na3O12S3	859.750	C.I. 27925				cas	3354-97-0;	;formula	C34H24N5Na3O12S3
chebi:36545				sialohexaosylceramide				chebi:28892		formula	
chebi:16605		chebi:13763	chebi:2604	chebi:19765		allyl alcohol		allyl alcohol	Vinylcarbinol	2-Propenol	InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2	OCC=C	3-Hydroxypropene	XXROGKLTLUQVRX-UHFFFAOYSA-N	Allyl alcohol	58.07914	C3H6O	2-Propen-1-ol	Vinyl carbinol	prop-2-en-1-ol	2-Propenyl alcohol		chebi:26300		wikipedia	Allyl_alcohol;	;kegg	C02001;	;hmdb	HMDB31652;	;formula	C3H6O;	;cas	107-18-6;	;metacyc	ALLYL-ALCOHOL;	;pmid	24594943	18383315;	;reaxys	605307
chebi:4920				Eupachlorin		Eupachlorin	C20H25ClO7	VCAKAFVZYNRGKS-WBNZXOOCSA-N	412.862	C\\C=C(\\C)C(=O)O[C@@H]1C[C@](O)(CCl)[C@@H]2[C@H](O)C=C(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12	InChI=1S/C20H25ClO7/c1-5-9(2)17(23)27-13-7-19(25,8-21)15-12(22)6-10(3)20(15,26)16-14(13)11(4)18(24)28-16/h5-6,12-16,22,25-26H,4,7-8H2,1-3H3/b9-5-/t12-,13-,14-,15+,16+,19+,20-/m1/s1		chebi:37667		cas	20071-50-5;	;kegg	C09416;	;knapsack	C00003263;	;formula	C20H25ClO7
chebi:121643				1-butyl-3-(5-methyl-6-oxo-3-benzo[b][1,4]benzothiazepinyl)urea		C19H21N3O2S	InChI=1S/C19H21N3O2S/c1-3-4-11-20-19(24)21-13-9-10-17-15(12-13)22(2)18(23)14-7-5-6-8-16(14)25-17/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,24)	355.456	CCCCNC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C	UGYXUEPBYOKNOL-UHFFFAOYSA-N				lincs	LSM-33086;	;formula	C19H21N3O2S
chebi:86906				Methylveratrate		C10H12O4	InChI=1S/C10H12O4/c1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-6H,1-3H3	BIGQPYZPEWAPBG-UHFFFAOYSA-N	COC=1C=CC(=CC1OC)C(=O)OC	196.073558864		chebi:25238		formula	C10H12O4
chebi:57262		chebi:64380	chebi:64764		3-sn-phosphatidyl-L-serine(1-)		3-L-phosphatidyl-L-serine	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	O-({[(2R)-2,3-bis(alkanoyloxy)propyl]oxy}phosphinato)-L-serine	3-sn-phosphatidyl-L-serine anion	1,2-diacyl-sn-glycero-3-phosphoserine(1-)	1,2-diacyl-sn-glycero-3-phospho-L-serine	C8H11NO10PR2	1,2-diacyl-sn-glycero-3-phospho-L-serine(1-)	1,2-diacyl-sn-glycero-3-phosphoserine		chebi:62643		formula	C8H11NO10PR2
chebi:133707				propyl 4-hydroxybenzoate sulfate(1-)		propyl para-hydroxybenzoate sulfate(1-)	WEKBGFBWJOHXKR-UHFFFAOYSA-M	259.257	propylparaben sulfate(1-)	C10H11O6S	propyl paraben sulfate(1-)	InChI=1S/C10H12O6S/c1-2-7-15-10(11)8-3-5-9(6-4-8)16-17(12,13)14/h3-6H,2,7H2,1H3,(H,12,13,14)/p-1	O(C(C=1C=CC(=CC1)OS([O-])(=O)=O)=O)CCC	propyl p-hydroxybenzoate sulfate(1-)	4-(propoxycarbonyl)phenyl sulfate		chebi:58958		formula	C10H11O6S
chebi:106115				1-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		LOALBDSDXWHRAT-XQBPLPMBSA-N	C26H38N4O5	CCCNC(=O)N(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CC3(CCCC3)O)[C@@H](C)CO)C	InChI=1S/C26H38N4O5/c1-5-12-27-25(33)29(4)16-22-18(2)15-30(19(3)17-31)24(32)21-13-20(14-28-23(21)35-22)8-11-26(34)9-6-7-10-26/h13-14,18-19,22,31,34H,5-7,9-10,12,15-17H2,1-4H3,(H,27,33)/t18-,19+,22-/m1/s1	486.605		chebi:35618		lincs	LSM-17476;	;formula	C26H38N4O5
chebi:125372				1-methyl-1,2,3,4-tetrahydroisoquinoline		QPILYVQSKNWRDD-UHFFFAOYSA-N	CC1C2=CC=CC=C2CCN1	C10H13N	InChI=1S/C10H13N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-5,8,11H,6-7H2,1H3	147.217				lincs	LSM-36851;	;formula	C10H13N
chebi:38067		chebi:26297	chebi:34937		propazine		WJNRPILHGGKWCK-UHFFFAOYSA-N	6-chloro-N,N'-diisopropyl-1,3,5-triazine-2,4-diamine	6-chloro-N,N'-diisopropyl-1,3,5-triazine-2,4-diyldiamine	2-chloro-4,6-bis(isopropylamino)-s-triazine	2-Chloro-4,6-bis(isopropylamino)-1,3,5-triazine	229.70974	C9H16ClN5	InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)	6-chloro-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine	Propazine	6-chloro-N,N'-bis(1-methylethyl)-1,3,5-triazine-2,4-diamine	Prozinex	6-chloro-N,N'-(1-methylethyl)-[1,3,5]triazine-2,4-diamine	CC(C)Nc1nc(Cl)nc(NC(C)C)n1	2,4-bis(isopropylamino)-6-chloro-s-triazine				pesticides	propazine;	;lincs	LSM-20981;	;kegg	C14312;	;formula	229.70974	C9H16ClN5;	;um-bbd_compid	c0253;	;cas	139-40-2;	;beilstein	747081;	;pmid	16986790	23875679;	;reaxys	747081
chebi:68809				chetoseminudin B		[H]OC([H])([H])[C@@]1(SC([H])([H])[H])N(C(=O)[C@](SC([H])([H])[H])(N([H])C1=O)C([H])([H])C1C([H])N([H])C2C([H])C([H])C([H])C([H])C12)C([H])([H])[H]	SLVLJDOWWXKECC-GFZLOZNTSA-N	InChI=1S/C17H29N3O3S2/c1-20-15(23)16(24-2,19-14(22)17(20,10-21)25-3)8-11-9-18-13-7-5-4-6-12(11)13/h11-13,18,21H,4-10H2,1-3H3,(H,19,22)/t11?,12?,13?,16-,17-/m0/s1	387.56000	C17H29N3O3S2				chemspider	9386237;	;pmid	14738397;	;formula	C17H29N3O3S2
chebi:78668				(E)-10-hydroxydec-2-enoic acid		OCCCCCCC\\C=C\\C(O)=O	InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h6,8,11H,1-5,7,9H2,(H,12,13)/b8-6+	QHBZHVUGQROELI-SOFGYWHQSA-N	(2E)-10-hydroxydec-2-enoic acid	(E)-10-hydroxy-2-decenoic acid	186.24810	trans-10-hydroxydec-2-enoic acid	C10H18O3		chebi:59202	chebi:79020	chebi:10615	chebi:59554	chebi:131869		cas	14113-05-4;	;reaxys	1705452;	;formula	C10H18O3
chebi:87369				alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo		C42H68N6O25	PMKIPTXEGXKQNF-FHKKSQJCSA-N	4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranose	InChI=1S/C42H68N6O25/c1-13-20(44-8-50)26(56)32(37(62)63-13)69-39-34(28(58)22(46-10-52)15(3)65-39)71-41-36(30(60)24(48-12-54)17(5)67-41)73-42-35(29(59)23(47-11-53)18(6)68-42)72-40-33(27(57)21(45-9-51)16(4)66-40)70-38-31(61)25(55)19(43-7-49)14(2)64-38/h7-42,55-62H,1-6H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39-,40-,41-,42-/m1/s1	1057.01450	C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O	alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo	N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosamine	4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranose				pmid	26063236;	;formula	C42H68N6O25
chebi:31204				sodium p-aminohippurate		p-Aminohippuric acid sodium salt	UNZMYCAEMNVPHX-UHFFFAOYSA-M	p-Aminohippurate sodium	Monosodium p-aminohippurate	4-Aminohippursaeure natriumsalz	InChI=1S/C9H10N2O3.Na/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13;/h1-4H,5,10H2,(H,11,14)(H,12,13);/q;+1/p-1	C9H9N2NaO3	Aminohippuric acid Sodium salt	Paraaminohippurate	N-(4-Aminobenzoyl)glycine monosodium salt	[Na+].Nc1ccc(cc1)C(=O)NCC([O-])=O	216.16910	Natrium 4-aminohippurat	Aminohippurate sodium	Sodium para-Aminohippurate	sodium [(4-aminobenzoyl)amino]acetate	sodium N-(4-aminobenzoyl)glycinate	PAH	sodium 4-aminohippurate				beilstein	10732978;	;drugbank	DB00345;	;kegg	D01421;	;formula	C9H9N2NaO3;	;cas	94-16-6
chebi:102692				LSM-14039		IDILRECQKBLRIF-DQCZWYHMSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)[C@H](C)CO	C30H36N2O6S	552.684	InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)26-14-8-7-13-25(26)24-12-6-5-11-23(24)20-38-28(21)18-31(3)39(35,36)29-16-10-9-15-27(29)37-4/h5-16,21-22,28,33H,17-20H2,1-4H3/t21-,22-,28-/m1/s1		chebi:35358		lincs	LSM-14039;	;formula	C30H36N2O6S
chebi:29518				Aphidicol-16-ene		C20H32	GNNRCBBKCVNPSC-PIMGDPROSA-N	Aphidicol-16-ene	InChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15?,16-,17-,19-,20-/m0/s1	272.469	CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@]21CCC3=C				cas	52592-29-7;	;kegg	C11891;	;formula	C20H32
chebi:26345				prostaglandins I		[H][C@]12C[C@@H](O)[C@H]([*])[C@@]1([H])CC([*])O2	C7H10O2R2	126.15310	PGI		chebi:26333		formula	C7H10O2R2
chebi:131924				PC(15:0/0:0)		InChI=1S/C23H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24(2,3)4/h22,25H,5-21H2,1-4H3/t22-/m1/s1	481.604	[C@](COC(=O)CCCCCCCCCCCCCC)(O)([H])COP(OCC[N+](C)(C)C)([O-])=O	RJZVWDTYEWCUAR-JOCHJYFZSA-N	C23H48NO7P		chebi:72736		chemspider	24694854;	;formula	C23H48NO7P;	;lipid_maps_instance	LMGP01050016
chebi:44129				(2E,4R,5S,6E)-7-\{2'-[(1S,2E,4E)-1,6-dimethylhepta-2,4-dien-1-yl]-2,4'-bi-1,3-thiazol-4-yl\}-3,5-dimethoxy-4-methylhepta-2,6-dienamide		487.67994	InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13-/t17-,18+,21-/m0/s1	C25H33N3O3S2	(2Z,6E)-7-{2'-[(2E,4E)-1,6-DIMETHYLHEPTA-2,4-DIENYL]-2,4'-BI-1,3-THIAZOL-4-YL}-3,5-DIMETHOXY-4-METHYLHEPTA-2,6-DIENAMIDE	(2E,4R,5S,6E)-7-{2'-[(1S,2E,4E)-1,6-dimethylhepta-2,4-dien-1-yl]-2,4'-bi-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienamide	[H]N([H])C(=O)C(\\[H])=C(/OC([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C(\\[H])=C(/[H])c1nc(sc1[H])-c1nc(sc1[H])[C@]([H])(C(\\[H])=C([H])\\C([H])=C(/[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	XKTFQMCPGMTBMD-ZDBABOMLSA-N		chebi:29347		pdbechem	MYX;	;formula	C25H33N3O3S2
chebi:8916				Ruspolinone		COc1ccc(cc1OC)C(=O)CC1CCCN1	Ruspolinone	C14H19NO3	InChI=1S/C14H19NO3/c1-17-13-6-5-10(8-14(13)18-2)12(16)9-11-4-3-7-15-11/h5-6,8,11,15H,3-4,7,9H2,1-2H3	249.306	TYXKSMFICLVQCO-UHFFFAOYSA-N		chebi:22187		cas	60890-27-9;	;kegg	C10169;	;knapsack	C00002070;	;formula	C14H19NO3
chebi:61258				NiFe3S4 cluster		KRSJMAHCMKNXSD-UHFFFAOYSA-N	InChI=1S/3Fe.NS3.S/c;;;2-1(3)4;	309.80200	Fe3NS4	N12[S]3[Fe]4[S]1[Fe]1[S]2[Fe]3[S]41				pmid	1584775;	;formula	Fe3NS4
chebi:108149				1-(4-methylphenyl)-5-(4-morpholinylmethylideneamino)-4-pyrazolecarbonitrile		CC1=CC=C(C=C1)N2C(=C(C=N2)C#N)N=CN3CCOCC3	C16H17N5O	JTYCUTQDCSENAQ-UHFFFAOYSA-N	295.340	InChI=1S/C16H17N5O/c1-13-2-4-15(5-3-13)21-16(14(10-17)11-19-21)18-12-20-6-8-22-9-7-20/h2-5,11-12H,6-9H2,1H3				lincs	LSM-19526;	;formula	C16H17N5O
chebi:114996				4-hydroxy-2-oxo-1-propyl-N-(pyridin-4-ylmethyl)-3-quinolinecarboxamide		337.373	CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CC=NC=C3)O	InChI=1S/C19H19N3O3/c1-2-11-22-15-6-4-3-5-14(15)17(23)16(19(22)25)18(24)21-12-13-7-9-20-10-8-13/h3-10,23H,2,11-12H2,1H3,(H,21,24)	MNQQZTMIQNSOBI-UHFFFAOYSA-N	C19H19N3O3				lincs	LSM-26458;	;formula	C19H19N3O3
chebi:36575		chebi:5154	chebi:19417		N-formylanthranilic acid		165.14612	LLLPDUXGHXIXIW-UHFFFAOYSA-N	C8H7NO3	OC(=O)c1ccccc1NC=O	InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)	2-(Formylamino)-benzoic acid	2-(Formylamino)benzoic acid		chebi:48470		cas	3342-77-6;	;kegg	C05653;	;reaxys	1102568;	;formula	C8H7NO3
chebi:68403				Mirabamide E		1579.18500	C72H112ClN13O24	CCC(C)\\C=C(C)\\C=C/C(O)C(C)(O)C(=O)NCC(=O)N\\C(=C/C)C(=O)N[C@@H]([C@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(N)=O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2C[C@@H](Cl)CCN2C(=O)[C@H](NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](COC)NC1=O)[C@H](OC)c1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1)C(C)C	InChI=1S/C72H112ClN13O24/c1-17-33(5)27-34(6)19-24-47(88)72(13,105)71(104)77-30-49(90)79-44(18-2)62(96)82-51(37(9)74)64(98)81-50(35(7)36(8)60(75)94)63(97)83-52-58(32(3)4)110-69(103)46-28-42(73)25-26-86(46)68(102)53(59(107-16)41-20-22-43(23-21-41)109-70-57(93)56(92)55(91)40(12)108-70)84-66(100)54(39(11)87)85(14)67(101)38(10)78-48(89)29-76-61(95)45(31-106-15)80-65(52)99/h18-24,27,32-33,35-40,42,45-47,50-59,70,87-88,91-93,105H,17,25-26,28-31,74H2,1-16H3,(H2,75,94)(H,76,95)(H,77,104)(H,78,89)(H,79,90)(H,80,99)(H,81,98)(H,82,96)(H,83,97)(H,84,100)/b24-19-,34-27+,44-18-/t33?,35-,36+,37-,38-,39+,40-,42-,45+,46-,47?,50-,51-,52+,53+,54-,55-,56+,57+,58+,59+,70-,72?/m0/s1	APTOZTHRCLKEEQ-OJHSLUOMSA-N				pmid	21214233;	;formula	C72H112ClN13O24
chebi:120986				N-[4-chloro-3-(4-morpholinylsulfonyl)phenyl]-4-(2-oxolanylmethoxy)benzamide		480.964	SOXGIBOLZDEWNB-UHFFFAOYSA-N	InChI=1S/C22H25ClN2O6S/c23-20-8-5-17(14-21(20)32(27,28)25-9-12-29-13-10-25)24-22(26)16-3-6-18(7-4-16)31-15-19-2-1-11-30-19/h3-8,14,19H,1-2,9-13,15H2,(H,24,26)	C22H25ClN2O6S	C1CC(OC1)COC2=CC=C(C=C2)C(=O)NC3=CC(=C(C=C3)Cl)S(=O)(=O)N4CCOCC4		chebi:22702		lincs	LSM-32429;	;formula	C22H25ClN2O6S
chebi:61999				glucosyl-(heptosyl)2-4-phosphonatoheptosyl-(KDO)2-lipid A(8-)		[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)[C@H](CO)O)O)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@@H]([C@H](O[C@@H]([C@H]4OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]5[C@@H](C[C@](O[C@@]5([C@@H](CO)O)[H])(OC[C@@H]6[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O6)C([O-])=O)O[C@]8(C([O-])=O)C[C@@H](O)[C@H]([C@](O8)([C@H](O)CO)[H])O)O	QHKUHEQURQLSFA-WAOODQFWSA-F	InChI=1S/C137H249N2O65P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)187-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)192-124-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)186-99(155)67-61-55-49-43-36-30-24-18-12-6)128(184-81-95-107(161)123(191-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(189-95)204-207(180,181)182)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)190-96(122(124)202-205(174,175)176)82-185-136(134(170)171)74-93(199-137(135(172)173)73-87(147)105(159)118(200-137)89(149)76-141)121(120(201-136)91(151)78-143)196-133-115(169)126(127(203-206(177,178)179)119(195-133)90(150)77-142)198-132-114(168)125(197-131-112(166)108(162)106(160)94(79-144)188-131)113(167)117(194-132)92(152)80-183-130-111(165)109(163)110(164)116(193-130)88(148)75-140/h83-96,103-133,140-152,159-169H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,170,171)(H,172,173)(H2,174,175,176)(H2,177,178,179)(H2,180,181,182)/p-8/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113-,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126-,127-,128-,129-,130+,131-,132-,133-,136-,137-/m1/s1	3049.281	glucosyl-heptosyl3-KDO2-lipid A-phosphate(8-)	glucosyl-(heptosyl)2-4-phosphoheptosyl-(Kdo)2-lipid A	C137H241N2O65P3		chebi:60086		metacyc	CPD0-934;	;formula	C137H241N2O65P3
chebi:33179				2H-isoindole		C8H7N	117.14792	VHMICKWLTGFITH-UHFFFAOYSA-N	c1ccc2c[nH]cc2c1	InChI=1S/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-6,9H	2H-isoindole		chebi:35582		cas	270-68-8;	;beilstein	1280861;	;gmelin	720191;	;formula	C8H7N
chebi:49148		chebi:43888	chebi:49147		2-deoxy-2-fluoro-alpha-D-mannose		ZCXUVYAZINUVJD-RXRWUWDJSA-N	182.14694	C6H11FO5	2-deoxy-2-fluoro-alpha-D-mannopyranose	2-DEOXY-2-FLUORO-ALPHA-D-MANNOSE	OC[C@H]1O[C@H](O)[C@@H](F)[C@@H](O)[C@@H]1O	InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6+/m1/s1		chebi:49146		beilstein	1680750;	;drugbank	DB04084;	;pdbechem	MAF;	;formula	182.14694	C6H11FO5
chebi:30781		chebi:19488	chebi:22969	chebi:2420		butynedioic acid		YTIVTFGABIZHHX-UHFFFAOYSA-N	acetylenedicarboxylic acid	114.05628	but-2-ynedioic acid	Acetylenedicarboxylic acid	2-Butynedioic acid	C4H2O4	InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)	OC(=O)C#CC(O)=O		chebi:73474	chebi:66873		wikipedia	Acetylenedicarboxylic_acid;	;beilstein	878357;	;kegg	C03248;	;formula	C4H2O4;	;gmelin	26624;	;cas	142-45-0;	;pmid	12978816	10843633;	;reaxys	878357
chebi:87232				diacylglycerol 38:0		C41H80O5	[*]OCC(CO[*])O[*]	653.0709	diacylglycerol (38:0)	DG(38:0)		chebi:18035		pmid	23740967;	;formula	C41H80O5
chebi:36122				pelargonidin 3-O-beta-D-glucoside chloride		[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	468.83814	CAHGSEFWVUVGGL-UBNZBFALSA-N	InChI=1S/C21H20O10.ClH/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9;/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25);1H/t16-,17-,18+,19-,21-;/m1./s1	C21H21ClO10	3-(beta-D-glucopyranosyloxy)-4',5,7-trihydroxyflavylium chloride				beilstein	3901091;	;cas	18466-51-8;	;reaxys	3901091;	;formula	C21H21ClO10
chebi:31129				4-Methyl-2,4-bis-(p-hydroxyphenyl)pent-1-ene		MZLYLGGRVAFGBY-UHFFFAOYSA-N	4-Methyl-2,4-bis-(p-hydroxyphenyl)pent-1-ene	C18H20O2	CC(C)(CC(=C)c1ccc(O)cc1)c1ccc(O)cc1	InChI=1S/C18H20O2/c1-13(14-4-8-16(19)9-5-14)12-18(2,3)15-6-10-17(20)11-7-15/h4-11,19-20H,1,12H2,2-3H3	268.351				cas	13464-24-9;	;kegg	C13625;	;formula	C18H20O2
chebi:71665				(S)-versiconol		OCC[C@H](CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O	360.31480	2-[(2S)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxy-9,10-anthraquinone	ZLIRCPWCWHTYNP-SSDOTTSWSA-N	InChI=1S/C18H16O8/c19-2-1-7(6-20)13-12(23)5-10-15(17(13)25)18(26)14-9(16(10)24)3-8(21)4-11(14)22/h3-5,7,19-23,25H,1-2,6H2/t7-/m1/s1	C18H16O8		chebi:71639		cas	22268-13-9;	;reaxys	7341993;	;formula	C18H16O8
chebi:107614				N-(3-carbamoyl-5-propyl-2-thiophenyl)-2-methyl-3-furancarboxamide		C14H16N2O3S	CCCC1=CC(=C(S1)NC(=O)C2=C(OC=C2)C)C(=O)N	InChI=1S/C14H16N2O3S/c1-3-4-9-7-11(12(15)17)14(20-9)16-13(18)10-5-6-19-8(10)2/h5-7H,3-4H2,1-2H3,(H2,15,17)(H,16,18)	CKJLLUXMXMSKGF-UHFFFAOYSA-N	292.355				lincs	LSM-18970;	;formula	C14H16N2O3S
chebi:106458				N-[(5R,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		VIFILZSBWJHORO-JLHGSKIFSA-N	459.579	InChI=1S/C25H37N3O5/c1-6-23(29)26-19-9-10-20-21(12-19)33-15-17(3)28(24(30)11-18-7-8-18)13-16(2)22(32-5)14-27(4)25(20)31/h9-10,12,16-18,22H,6-8,11,13-15H2,1-5H3,(H,26,29)/t16-,17+,22+/m1/s1	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)CC3CC3)C)OC)C	C25H37N3O5		chebi:24995		lincs	LSM-17817;	;formula	C25H37N3O5
chebi:80705				Aflatoxin G2		InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1	WPCVRWVBBXIRMA-WNWIJWBNSA-N	COc1cc2O[C@H]3OCC[C@H]3c2c2oc(=O)c3C(=O)OCCc3c12	C17H14O7	330.28890				cas	7241-98-7;	;kegg	C16754;	;knapsack	C00023619;	;formula	C17H14O7
chebi:97813				N-[(1S,3S,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-pyridin-4-ylacetamide		513.585	C30H31N3O5	InChI=1S/C30H31N3O5/c34-18-27-30-25(15-23(37-27)16-29(36)33-12-9-20-3-1-2-4-21(20)17-33)24-14-22(5-6-26(24)38-30)32-28(35)13-19-7-10-31-11-8-19/h1-8,10-11,14,23,25,27,30,34H,9,12-13,15-18H2,(H,32,35)/t23-,25-,27-,30+/m0/s1	C1CN(CC2=CC=CC=C21)C(=O)C[C@@H]3C[C@@H]4[C@H]([C@@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)CC6=CC=NC=C6	ZUSAVEKAEPAMKG-BKVCSMAQSA-N				lincs	LSM-9192;	;formula	C30H31N3O5
chebi:83670				9-PAHSA(1-)		MHQWHZLXDBVXML-UHFFFAOYSA-M	9-(hexadecanoyloxy)octadecanoate	hexadecanoyl-9-hydroxyoctadecanoate ester	9-(palmitoyloxy)octadecanoate	9-(palmitoyloxy)stearate	C34H65O4	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC([O-])=O	InChI=1S/C34H66O4/c1-3-5-7-9-11-12-13-14-15-16-18-23-27-31-34(37)38-32(28-24-20-17-10-8-6-4-2)29-25-21-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)/p-1	537.87800		chebi:57560		pmid	25303528;	;formula	C34H65O4
chebi:102585				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		480.964	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl	LWPDCVYPXSZOFH-JXYHXMIBSA-N	C22H25ClN2O6S	InChI=1S/C22H25ClN2O6S/c1-32(28,29)25-15-6-7-19-17(8-15)18-9-16(30-20(12-26)22(18)31-19)10-21(27)24-11-13-2-4-14(23)5-3-13/h2-8,16,18,20,22,25-26H,9-12H2,1H3,(H,24,27)/t16-,18-,20-,22+/m0/s1		chebi:35358		lincs	LSM-13932;	;formula	C22H25ClN2O6S
chebi:132469				2-methylbacteriohopanetetrol		InChI=1S/C36H64O4/c1-22-19-32(3,4)28-15-18-36(8)30(34(28,6)20-22)12-11-29-33(5)16-13-24(25(33)14-17-35(29,36)7)23(2)9-10-26(38)31(40)27(39)21-37/h22-31,37-40H,9-21H2,1-8H3/t22-,23?,24-,25?,26-,27+,28?,29?,30?,31-,33+,34+,35-,36-/m1/s1	560.480	C36H64O4	PUIJQPKZJCMHTP-SUOTXOISSA-N	C1[C@]2(C(C(C[C@H]1C)(C)C)CC[C@@]3(C2CCC4[C@]3(CCC5[C@@]4(CC[C@@H]5C(C)CC[C@H]([C@@H](O)[C@H](CO)O)O)C)C)C)C				pmid	24888970;	;formula	C36H64O4
chebi:88381				2-(Dimethylamino)acetonitrile		InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3	CN(C)CC#N	2-(dimethylamino)Acetonitrile	84.120	2-(dimethylamino)acetonitrile	C4H8N2	PLXBWEPPAAQASG-UHFFFAOYSA-N				hmdb	HMDB61875;	;pmid	12227749	17314143	16377034	24421258	16986894	23936896	23973584	18391374	20512798	18057592	20509126;	;formula	C4H8N2
chebi:27803		chebi:23283	chebi:10468		cis-2-enoyl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C/[*]	cis-2,3-dehydroacyl-CoA	Z-2,3-dehydroacyl-CoA	C24H37N7O17P3SR	(Z)-2-enoyl-CoA	cis-2-Enoyl-CoA		chebi:19573		kegg	C01122;	;metacyc	CIS-D2-ENOYL-COA	Cis-2-enoyl-CoAs;	;formula	C24H37N7O17P3SR
chebi:74913				AOPE		[H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC(=O)CON)OCCCCCCCCCCCCCCCC	aminooxy-functionalized DHPE	InChI=1S/C39H81N2O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-45-35-38(36-49-50(43,44)48-34-31-41-39(42)37-47-40)46-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38H,3-37,40H2,1-2H3,(H,41,42)(H,43,44)/t38-/m1/s1	C39H81N2O8P	737.04280	2-{[(aminooxy)acetyl]amino}ethyl (2R)-2,3-bis(hexadecyloxy)propyl hydrogen phosphate	1,2-dihexadecyl-sn-glycero-3-phospho{N-[2-(aminooxy)acetamido]ethanolamine}	2-[2-(aminooxy)acetamido]ethyl (2R)-2,3-bis(hexadecyloxy)propyl hydrogen phosphate	MGZOZRJPBONCJO-KXQOOQHDSA-N	aminooxy-functionalized 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine		chebi:37814		pmid	17656321;	;formula	C39H81N2O8P
chebi:27675		chebi:23146	chebi:3626		chlorohydroquinone		Monochlorohydroquinone	Oc1ccc(O)c(Cl)c1	Chlorohydroquinone	2,5-Dihydroxychlorobenzene	1,4-dihydroxyl-2-chlorobenzene	Chloroquinol	2-chloro-1,4-benzenediol	InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H	C6H5ClO2	144.55540	AJPXTSMULZANCB-UHFFFAOYSA-N	2-Chlorohydroquinone	1,4-Dihydroxyl-2-chlorobenzene	2-chlorobenzene-1,4-diol				um-bbd_compid	c0544;	;kegg	C06601;	;formula	C6H5ClO2;	;cas	615-67-8;	;pmid	20050667	11872169	21960016;	;reaxys	636835
chebi:8436				prochlorperazine maleate		InChI=1S/C20H24ClN3S.2C4H4O4/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-	2-Chloro-10-(3-(1-methyl-4-piperazinyl)propyl)phenothiazine, dimaleate	Proclorperazine maleate	Prochlorperazine hydrogen maleate	Prochlorperazinu dimaleat	2-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine maleate (1:2)	[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1	Prochloroproazine hydrogen maleate	Prochlorperazine bimaleate	606.08780	2-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine dimaleate	DSKIOWHQLUWFLG-SPIKMXEPSA-N	C20H24ClN3S.(C4H4O4)2	2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine di[(2Z)-but-2-enedioic acid]	Prochlorperazine dimaleate				beilstein	3861788;	;cas	84-02-6;	;kegg	D00479;	;formula	C20H24ClN3S.(C4H4O4)2;	;drugbank	DB00433
chebi:93959				2-ethyl-N-[1-[2-(1-piperidinyl)ethyl]-2-benzimidazolyl]-3-pyrazolecarboxamide		C20H26N6O	BWDUDGVXDSQFRF-UHFFFAOYSA-N	InChI=1S/C20H26N6O/c1-2-26-18(10-11-21-26)19(27)23-20-22-16-8-4-5-9-17(16)25(20)15-14-24-12-6-3-7-13-24/h4-5,8-11H,2-3,6-7,12-15H2,1H3,(H,22,23,27)	366.461	CCN1C(=CC=N1)C(=O)NC2=NC3=CC=CC=C3N2CCN4CCCCC4				lincs	LSM-4541;	;formula	C20H26N6O
chebi:93927				6-chrysenamine		KIVUHCNVDWYUNP-UHFFFAOYSA-N	243.303	C18H13N	C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)N	InChI=1S/C18H13N/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H,19H2				lincs	LSM-4506;	;formula	C18H13N
chebi:91942				N-[4-[[5-[5-hydroxy-4-oxo-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]phenyl]acetamide		CC(=O)NC1=CC=C(C=C1)OCC2=C(C=CC(=C2)C3NC4=C(C(=CC=C4)O)C(=O)N3CC5=CC=CC=C5)OC	C31H29N3O5	JRVXFGNCHKHBPA-UHFFFAOYSA-N	523.580	InChI=1S/C31H29N3O5/c1-20(35)32-24-12-14-25(15-13-24)39-19-23-17-22(11-16-28(23)38-2)30-33-26-9-6-10-27(36)29(26)31(37)34(30)18-21-7-4-3-5-8-21/h3-17,30,33,36H,18-19H2,1-2H3,(H,32,35)				lincs	LSM-1884;	;formula	C31H29N3O5
chebi:83682				1-\{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl\}imidazole		Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1	437.77000	C20H15Cl3N2OS	InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2	1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole	JLGKQTAYUIMGRK-UHFFFAOYSA-N		chebi:25698	chebi:23697		lincs	LSM-1938;	;formula	C20H15Cl3N2OS
chebi:36512				4,4'-diisothiocyano-cis-stilbene-2,2'-disulfonic acid		InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1-	454.52448	5,5'-diisothiocyanato-2,2'-[(1Z)-ethene-1,2-diyl]dibenzenesulfonic acid	C16H10N2O6S4	2,2'-(Z)-ethene-1,2-diylbis(5-isothiocyanatobenzenesulfonic acid)	OS(=O)(=O)c1cc(ccc1\\C=C/c1ccc(cc1S(O)(=O)=O)N=C=S)N=C=S	YSCNMFDFYJUPEF-UPHRSURJSA-N		chebi:36511		beilstein	9012376;	;formula	C16H10N2O6S4
chebi:39370				chlorfluazuron		540.65400	C20H9Cl3F5N3O3	N-[(3,5-dichloro-4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)carbamoyl]-2,6-difluorobenzamide	Chlorfluazuron	Fc1cccc(F)c1C(=O)NC(=O)Nc1cc(Cl)c(Oc2ncc(cc2Cl)C(F)(F)F)c(Cl)c1	InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)	UISUNVFOGSJSKD-UHFFFAOYSA-N		chebi:23697		beilstein	8369967;	;cas	71422-67-8;	;kegg	C18426;	;formula	C20H9Cl3F5N3O3
chebi:85826				triacylglycerol 49:0		TG(49:0)	C52H100O6	821.3468	[*]C(=O)OCC(COC([*])=O)OC([*])=O	TAG 49:0		chebi:17855		formula	C52H100O6
chebi:67166				beta-L-fucosyl-(1->3)-N-acetyl-beta-D-glucosamine		2-(acetylamino)-2-deoxy-3-O-(beta-L-fucopyranosyl)-beta-D-glucopyranose	beta-L-Fuc-(1-3)-beta-D-GlcNAc	2-acetamido-2-deoxy-3-O-(6-deoxy-beta-L-galactopyranosyl)-beta-D-glucopyranose	C14H25NO10	2-acetamido-2-deoxy-3-O-(beta-L-fucopyranosyl)-beta-D-glucopyranose	2-(acetylamino)-2-deoxy-3-O-(6-deoxy-beta-L-galactopyranosyl)-beta-D-glucopyranose	TUXVLTYUDHJDAL-HXHDFNKUSA-N	C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C14H25NO10/c1-4-8(18)10(20)11(21)14(23-4)25-12-7(15-5(2)17)13(22)24-6(3-16)9(12)19/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8+,9+,10+,11-,12+,13+,14+/m0/s1	367.34900	beta-L-Fuc-(1->3)-beta-D-GlcNAc	Fucbeta1-3GlcNAcbeta	beta-L-fucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	beta-L-Fucp-(1->3)-beta-D-GlcpNAc	Fucb1-3GlcNAcb				pmid	19443021	25568069;	;formula	C14H25NO10
chebi:124905				N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-thiophenesulfonamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CS3)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	C24H33N3O5S2	507.669	InChI=1S/C24H33N3O5S2/c1-16-12-27(17(2)15-28)24(29)20-11-19(25-34(30,31)23-5-4-10-33-23)8-9-21(20)32-22(16)14-26(3)13-18-6-7-18/h4-5,8-11,16-18,22,25,28H,6-7,12-15H2,1-3H3/t16-,17-,22+/m1/s1	VMAGSIYNIDXVES-YVHKJVDXSA-N		chebi:35358		lincs	LSM-36347;	;formula	C24H33N3O5S2
chebi:93385				LSM-3768		CCCC[C@@H](C)C=C(C)C=C(C)C(=O)NC1=C[C@]([C@H]2[C@@H](C1=O)O2)(C=CC=CC=CC(=O)NC3C(=O)CCC3=O)O	InChI=1S/C31H38N2O7/c1-5-6-11-19(2)16-20(3)17-21(4)30(38)32-22-18-31(39,29-28(40-29)27(22)37)15-10-8-7-9-12-25(36)33-26-23(34)13-14-24(26)35/h7-10,12,15-19,26,28-29,39H,5-6,11,13-14H2,1-4H3,(H,32,38)(H,33,36)/t19-,28-,29-,31+/m1/s1	550.644	XIZGHTZLVCHYJN-RLIBEECYSA-N	C31H38N2O7		chebi:48953		lincs	LSM-3768;	;formula	C31H38N2O7
chebi:31421				Clorexolone		Clorexolone	C14H17ClN2O3S				cas	2127-01-7;	;kegg	D01436;	;formula	C14H17ClN2O3S
chebi:117735				1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CNC	576.728	C33H44N4O5	InChI=1S/C33H44N4O5/c1-22-20-37(23(2)21-38)32(39)28-18-26(35-33(40)36-29-14-9-12-25-11-5-6-13-27(25)29)15-16-30(28)42-24(3)10-7-8-17-41-31(22)19-34-4/h5-6,9,11-16,18,22-24,31,34,38H,7-8,10,17,19-21H2,1-4H3,(H2,35,36,40)/t22-,23+,24-,31-/m1/s1	DSXVWRRZDLHRDJ-UMLQYNHOSA-N		chebi:24995		lincs	LSM-29184;	;formula	C33H44N4O5
chebi:6616				MC-7181		InChI=1S/C14H8Cl2FNO5/c1-22-14(19)9-6-8(2-3-12(9)18(20)21)23-13-10(16)4-7(15)5-11(13)17/h2-6H,1H3	VDTUHFXWUUZATR-UHFFFAOYSA-N	COC(=O)c1cc(Oc2c(F)cc(Cl)cc2Cl)ccc1[N+]([O-])=O	MC-7181	360.122	C14H8Cl2FNO5		chebi:25553		kegg	C11070;	;formula	C14H8Cl2FNO5
chebi:29192				hydrogenperoxide(1-)		hydrogenperoxide(1-)	HO2(-)	[HO2](-)	dioxidanide	hydrogendioxide(1-)	MHAJPDPJQMAIIY-UHFFFAOYSA-M	HO2	[H]O[O-]	HOO anion	InChI=1S/H2O2/c1-2/h1-2H/p-1	HOO(-)	33.00674	hydrogen(peroxide)(1-)				cas	14691-59-9;	;gmelin	507;	;formula	HO2
chebi:8764				mycophenolate mofetil		COc1c(C)c2COC(=O)c2c(O)c1C\\C=C(/C)CCC(=O)OCCN1CCOCC1	Cellcept	C23H31NO7	InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+	MMF	2-morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoate	RTGDFNSFWBGLEC-SYZQJQIISA-N	RS 61443	433.49470	2-(morpholin-4-yl)ethyl (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate	mycophenolic acid morpholinoethyl ester		chebi:37581	chebi:25698	chebi:33308		wikipedia	Mycophenolate_mofetil;	;kegg	D00752	C07908;	;hmdb	HMDB14826;	;formula	C23H31NO7;	;cas	128794-94-5;	;drugbank	DB00688;	;pmid	22081165	8826401	21180633	22310598	19858585	11099793	11490743	16979992	21710356	15992049	22560143	9274835	15572389	22417996	22294686	22460418;	;reaxys	7500599
chebi:104690				3-cyclohexyl-1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		YZLWJGCKUGDXHR-PHBCIFJZSA-N	560.770	InChI=1S/C31H52N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h15-16,18,22-25,29,36H,7-14,17,19-21H2,1-6H3,(H,32,38)/t22-,23-,24+,29+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	C31H52N4O5		chebi:24995		lincs	LSM-16053;	;formula	C31H52N4O5
chebi:4309				Dalfopristin		CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C1C(=O)O[C@H](C(C)C)[C@H](C)\\C=C\\C(=O)NC\\C=C\\C(C)=C\\[C@@H](O)CC(=O)Cc1nc(co1)C2=O	Dalfopristin	690.850	InChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9+,12-11+,23-18+/t24-,25-,28-,31?,32-/m1/s1	SUYRLXYYZQTJHF-RJUFQJKESA-N	C34H50N4O9S		chebi:24995	chebi:25106		cas	112362-50-2;	;pdbechem	DOL;	;kegg	C08033	D00853;	;formula	C34H50N4O9S
chebi:31665				Halopredone acetate		Halopredone acetate	C25H29BrF2O7				cas	57781-14-3;	;kegg	D01743;	;formula	C25H29BrF2O7
chebi:27920		chebi:23415	chebi:3963		cuscohygrine		meso-Cuscohygrine	(R*,S*)-1,3-Bis(1-methyl-2-pyrrolidinyl)-2-propanone	C13H24N2O	ZEBIACKKLGVLFZ-TXEJJXNPSA-N	224.34254	1-[(2R)-1-methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]acetone	Cuskhygrine	Cuscohygrine	CN1CCC[C@H]1CC(=O)C[C@H]1CCCN1C	1-[(2R)-1-methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one	InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12+				beilstein	10142;	;cas	454-14-8;	;kegg	C06521;	;knapsack	C00025564	C00002034;	;formula	C13H24N2O
chebi:16247		chebi:14816	chebi:8150	chebi:26063		phospholipid		Phospholipid	phospholipid derivative	C5H6O8PR3	phospholipids				kegg	C00865;	;formula	C5H6O8PR3
chebi:115830				N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		InChI=1S/C25H35N3O5S/c1-17-7-10-21(11-8-17)34(30,31)26-20-9-12-22-23(13-20)33-16-19(3)27(4)14-18(2)24(32-6)15-28(5)25(22)29/h7-13,18-19,24,26H,14-16H2,1-6H3/t18-,19-,24+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)C	489.630	C25H35N3O5S	GCVUEFRAKHDCHL-IECBHUPTSA-N		chebi:24995		lincs	LSM-27287;	;formula	C25H35N3O5S
chebi:124738				N-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide		InChI=1S/C28H43N3O4/c1-19-15-31(20(2)18-32)27(33)14-23-13-24(29-28(34)22-7-5-4-6-8-22)11-12-25(23)35-26(19)17-30(3)16-21-9-10-21/h11-13,19-22,26,32H,4-10,14-18H2,1-3H3,(H,29,34)/t19-,20-,26-/m1/s1	OICFVEIUUNSOQD-XMERXJNXSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO	C28H43N3O4	485.660				lincs	LSM-36180;	;formula	C28H43N3O4
chebi:133318				hydroxy fatty aldehyde		a hydroxy fatty aldehyde	0.0		chebi:35746	chebi:50626		formula	
chebi:21601				N-acetyl-D-hexosamine		C1(C(C([C@@H](CO)OC1O)O)O)NC(C)=O	221.208	N-acetylhexosamines	InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5?,6?,7?,8?/m1/s1	C8H15NO6	N-acetyl-D-hexosamines	N-acetylhexosamine	OVRNDRQMDRJTHS-BKJPEWSUSA-N	N-acetyl-D-hexosamine		chebi:7203		formula	C8H15NO6
chebi:91349				N-[5-[[5-[(4-acetyl-1-piperazinyl)-oxomethyl]-4-methoxy-2-methylphenyl]thio]-2-thiazolyl]-4-[(3-methylbutan-2-ylamino)methyl]benzamide		InChI=1S/C31H39N5O4S2/c1-19(2)21(4)32-17-23-7-9-24(10-8-23)29(38)34-31-33-18-28(42-31)41-27-16-25(26(40-6)15-20(27)3)30(39)36-13-11-35(12-14-36)22(5)37/h7-10,15-16,18-19,21,32H,11-14,17H2,1-6H3,(H,33,34,38)	609.806	CC1=C(C=C(C(=C1)OC)C(=O)N2CCN(CC2)C(=O)C)SC3=CN=C(S3)NC(=O)C4=CC=C(C=C4)CNC(C)C(C)C	C31H39N5O4S2	RRHONYZEMUNMJX-UHFFFAOYSA-N		chebi:22702		lincs	LSM-1043;	;formula	C31H39N5O4S2
chebi:37741				L-allopyranose		InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m0/s1	180.15588	C6H12O6	WQZGKKKJIJFFOK-HOWGCPQDSA-N	L-allopyranose	OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O		chebi:37747	chebi:37742		formula	C6H12O6
chebi:86332				1,3-dicaffeoylquinate		(1R,3R,4S,5R)-1,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxycyclohexane-1-carboxylate	InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/p-1/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1	515.44350	C25H23O12	YDDUMTOHNYZQPO-RVXRWRFUSA-M	O[C@@H]1C[C@](C[C@@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@H]1O)(OC(=O)\\C=C\\c1ccc(O)c(O)c1)C([O-])=O		chebi:26490		formula	C25H23O12
chebi:111092				4,4,4-trifluoro-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		QBUCHBBMZJBUJI-QPXQOZNCSA-N	InChI=1S/C26H40F3N3O5/c1-17-15-32(18(2)16-33)25(35)21-13-20(31-24(34)10-11-26(27,28)29)8-9-22(21)37-19(3)7-5-6-12-36-23(17)14-30-4/h8-9,13,17-19,23,30,33H,5-7,10-12,14-16H2,1-4H3,(H,31,34)/t17-,18+,19-,23+/m0/s1	C26H40F3N3O5	531.609	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-22535;	;formula	C26H40F3N3O5
chebi:105715				5-[[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]-2-furancarboxylic acid		InChI=1S/C23H17N3O5/c1-29-21-11-14(6-8-19(21)30-13-16-7-9-20(31-16)23(27)28)10-15(12-24)22-25-17-4-2-3-5-18(17)26-22/h2-11H,13H2,1H3,(H,25,26)(H,27,28)	COC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3N2)OCC4=CC=C(O4)C(=O)O	C23H17N3O5	415.399	YMCNIDGRLKHCMB-UHFFFAOYSA-N				lincs	LSM-17077;	;formula	C23H17N3O5
chebi:81156				Panogenin-3-o-alpha-L-rhamnopyranoside		ZHXZFMUKNSGMQD-UIQUTBOSSA-N	C29H44O10	552.65370	InChI=1S/C29H44O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-7-28(13-30)16(10-17)3-4-19-22(28)20(31)11-27(2)18(6-8-29(19,27)36)15-9-21(32)37-12-15/h9,14,16-20,22-26,30-31,33-36H,3-8,10-13H2,1-2H3/t14-,16-,17-,18+,19+,20-,22+,23-,24+,25+,26-,27+,28+,29-/m0/s1	Panoside	C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@@H](CC[C@@H]4[C@@H]3[C@@H](O)C[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H](O)[C@H](O)[C@H]1O		chebi:38092		cas	17669-76-0;	;kegg	C17523;	;formula	C29H44O10
chebi:15754		chebi:20243	chebi:1677	chebi:5259	chebi:11746	chebi:57500		3-O-beta-D-galactosyl-sn-glycerol		InChI=1S/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4-,5-,6+,7+,8-,9-/m1/s1	3-beta-D-Galactosyl-sn-glycerol	(2R)-2,3-dihydroxypropyl beta-D-galactopyranoside	3-O-beta-D-galactosyl-sn-glycerol	[H][C@@](O)(CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	NHJUPBDCSOGIKX-NTXXKDEISA-N	254.23440	C9H18O8	3-beta-D-galactosyl-sn-glycerol	Galactosylglycerol		chebi:24168		pdbechem	RGG;	;kegg	C05401;	;knapsack	C00019351;	;formula	C9H18O8
chebi:87117				erythrosin		erythrosin B free acid	acid red 51 (free acid form)	837.90830	WTOSNONTQZJEBC-UHFFFAOYSA-N	2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-8a,10a-dihydro-3H-xanthen-9-yl)benzoic acid	Erythrosin(E)	C20H10I4O5	OC(=O)c1ccccc1C1=C2C=C(I)C(=O)C(I)=C2OC2C1C=C(I)C(O)=C2I	NSC 4905	InChI=1S/C20H10I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,9,18,25H,(H,27,28)	2,4,5,7-Tetraiodofluorescein		chebi:22723		cas	548-25-4;	;formula	C20H10I4O5
chebi:82650				BODIPY-3823		404.30200	Cc1ccc2C=C3C=CC(CCCCCCCCCCCC(O)=O)=[N+]3[B-](F)(F)n12	C22H31BF2N2O2	4,4-difluoro-5-methyl-4-bora-3a,4a-diaza-s-indacene-3-dodecanoic acid	C1-BODIPY 500/510 C12	InChI=1S/C22H31BF2N2O2/c1-18-13-14-20-17-21-16-15-19(27(21)23(24,25)26(18)20)11-9-7-5-3-2-4-6-8-10-12-22(28)29/h13-17H,2-12H2,1H3,(H,28,29)	RHFBACKVNHUYNJ-UHFFFAOYSA-N	difluoro(12-{2-[(5-methyl-1H-pyrrol-2-yl-kappaN)methylene]-2H-pyrrol-5-yl-kappaN}dodecanoato)boron		chebi:25384		pmid	12235169	9079682;	;formula	C22H31BF2N2O2
chebi:73099				(R)-mallotophilippen E		C30H34O6	InChI=1S/C30H34O6/c1-18(2)7-6-15-30(5)16-14-22-27(34)21(11-8-19(3)4)28(35)26(29(22)36-30)24(32)13-10-20-9-12-23(31)25(33)17-20/h7-10,12-14,16-17,31,33-35H,6,11,15H2,1-5H3/b13-10+/t30-/m1/s1	SEHURCMYIALHJN-SZNWCZRISA-N	(2E)-1-[(2R)-5,7-dihydroxy-2-methyl-6-(3-methylbut-2-en-1-yl)-2-(4-methylpent-3-en-1-yl)-2H-chromen-8-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one	490.58740	CC(C)=CCC[C@@]1(C)Oc2c(C=C1)c(O)c(CC=C(C)C)c(O)c2C(=O)\\C=C\\c1ccc(O)c(O)c1		chebi:73097		formula	C30H34O6
chebi:65466				batzelladine A		768.08690	C42H73N9O4	[H][C@]12CC[C@@]3([H])[C@H]([C@@H](C)N=C(N[C@H](CCCCCCCCC)C1)N23)C(=O)OCCCCCCCCC[C@H]1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(N)=N	InChI=1S/C42H73N9O4/c1-3-4-5-6-8-11-14-20-31-29-32-23-24-35-36(30(2)47-42(48-31)51(32)35)38(52)54-27-17-13-10-7-9-12-15-21-33-37(34-22-19-26-50(34)41(45)49-33)39(53)55-28-18-16-25-46-40(43)44/h30-33,35-36H,3-29H2,1-2H3,(H2,45,49)(H,47,48)(H4,43,44,46)/t30-,31-,32+,33-,35+,36+/m1/s1	9-{(3R)-4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidin-3-yl}nonyl (2aS,3S,4R,7R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate	WZGMBJKFYVONHF-LJQXCJTBSA-N		chebi:33308		cas	147664-18-4;	;pmid	11388864;	;formula	C42H73N9O4
chebi:70109				cornusalterin A		XQBDRFMUTUDWCI-ODESCJKJSA-N	(3beta,13alpha,14beta,17alpha,20S,23E)-25-methoxylanosta-7,23-dien-3-ol	C31H52O2	InChI=1S/C31H52O2/c1-21(11-10-17-27(2,3)33-9)22-14-19-31(8)24-12-13-25-28(4,5)26(32)16-18-29(25,6)23(24)15-20-30(22,31)7/h10,12,17,21-23,25-26,32H,11,13-16,18-20H2,1-9H3/b17-10+/t21-,22-,23-,25-,26-,29+,30-,31+/m0/s1	456.74340	COC(C)(C)\\C=C\\C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C		chebi:35681	chebi:25698		pmid	21182258;	;formula	C31H52O2;	;reaxys	21220906
chebi:130214				LSM-41763		C19H30N2O4S	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C)C)[C@H](C)CO	KDXLDHVMUOGHJB-HDMKZQKVSA-N	InChI=1S/C19H30N2O4S/c1-6-7-16-8-9-19-17(10-16)25-18(12-20(4)5)14(2)11-21(15(3)13-22)26(19,23)24/h6-10,14-15,18,22H,11-13H2,1-5H3/t14-,15+,18+/m0/s1	382.519				lincs	LSM-41763;	;formula	C19H30N2O4S
chebi:89119				PC(20:3(5Z,8Z,11Z)/14:0)		PC(20:3n9/14:0)	GPCho(20:3n9/14:0)	PC(20:3w9/14:0)	GPCho(20:3/14:0)	Phosphatidylcholine(20:3w9/14:0)	GPCho(20:3w9/14:0)	PC(20:3/14:0)	GPCho(34:3)	756.046	PC(34:3)	Lecithin	Phosphatidylcholine(20:3n9/14:0)	(2-{[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h19-20,22-23,26,28,40H,6-18,21,24-25,27,29-39H2,1-5H3/b20-19-,23-22-,28-26-/t40-/m1/s1	Phosphatidylcholine(34:3)	SSQFWAKSSUYHFV-YVTPCJIFSA-N	PC aa C34:3	1-Meadoyl-2-myristoyl-sn-glycero-3-phosphocholine	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(20:3/14:0)	C42H78NO8P		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08361;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H78NO8P;	;pmid	24023812
chebi:103574				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		556.605	InChI=1S/C28H29FN2O7S/c1-36-19-6-4-7-21(12-19)39(34,35)31-18-9-10-25-22(11-18)23-13-20(37-26(16-32)28(23)38-25)14-27(33)30-15-17-5-2-3-8-24(17)29/h2-12,20,23,26,28,31-32H,13-16H2,1H3,(H,30,33)/t20-,23+,26+,28-/m1/s1	C28H29FN2O7S	UQAGOAYYXRCKNS-BYAUNOKSSA-N	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=C5F		chebi:35358		lincs	LSM-14918;	;formula	C28H29FN2O7S
chebi:39207				spinosyn				chebi:25106		formula	
chebi:77893				3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoate(1-)		MYNHYKDPSRPBNZ-UHFFFAOYSA-N	3-(4-oxo-4,5-dihydro-1H-imidazol-3-ium-5-id-5-yl)propanoate	InChI=1S/C6H7N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3H,1-2H2,(H,9,10)(H,7,8,11)/q-1	[O-]C(=O)CC[c-]1[nH]c[nH+]c1=O	C6H7N2O3	4-imidazolone-5-propanoate	155.13190		chebi:35757		formula	C6H7N2O3
chebi:33068				1H-indol-7-amine		Nc1cccc2cc[nH]c12	C8H8N2	InChI=1S/C8H8N2/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H,9H2	132.16260	WTFWZOSMUGZKNZ-UHFFFAOYSA-N	1H-indol-7-amine		chebi:50395		beilstein	471787;	;formula	C8H8N2
chebi:67381				pterolinus A		3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2-methyl-1-benzofuran-5-ol	COc1ccc(cc1O)-c1c(C)oc2cc(OC)c(O)cc12	InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3	ZQLLSZOQHBGUJG-UHFFFAOYSA-N	C17H16O5	300.30590		chebi:35618		pmid	21488654;	;formula	C17H16O5;	;reaxys	21548611
chebi:102679				N-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-3-methoxybenzenesulfonamide		344.428	COC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCN	FUQFZQORNFVFMN-GLQYFDAESA-N	C15H24N2O5S	InChI=1S/C15H24N2O5S/c1-21-12-3-2-4-13(9-12)23(19,20)17-14-6-5-11(7-8-16)22-15(14)10-18/h2-4,9,11,14-15,17-18H,5-8,10,16H2,1H3/t11-,14+,15-/m0/s1				lincs	LSM-14026;	;formula	C15H24N2O5S
chebi:66092				isochamuvaritin		VBENIJLFKRPAAF-UHFFFAOYSA-N	InChI=1S/C29H24O5/c30-23-12-6-4-10-19(23)16-21-27(32)22-17-20-11-5-7-13-25(20)34-29(22)26(28(21)33)24(31)15-14-18-8-2-1-3-9-18/h1-13,30,32-33H,14-17H2	452.49790	Oc1ccccc1Cc1c(O)c2Cc3ccccc3Oc2c(C(=O)CCc2ccccc2)c1O	C29H24O5	1-[1,3-dihydroxy-2-(2-hydroxybenzyl)-9H-xanthen-4-yl]-3-phenylpropan-1-one		chebi:71230		pmid	14709883;	;formula	C29H24O5;	;reaxys	9739285
chebi:82501				9-Nitroanthracene		223.22680	InChI=1S/C14H9NO2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H	[O-][N+](=O)c1c2ccccc2cc2ccccc12	C14H9NO2	LSIKFJXEYJIZNB-UHFFFAOYSA-N				cas	602-60-8;	;kegg	C19470;	;formula	C14H9NO2
chebi:99187				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		465.423	ILIPRRONQGJVHL-PFSLXQJOSA-N	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC(F)(F)F	InChI=1S/C22H22F3N3O5/c23-22(24,25)11-27-19(30)8-14-7-16-15-6-13(28-21(31)12-2-1-5-26-9-12)3-4-17(15)33-20(16)18(10-29)32-14/h1-6,9,14,16,18,20,29H,7-8,10-11H2,(H,27,30)(H,28,31)/t14-,16-,18-,20+/m0/s1	C22H22F3N3O5				lincs	LSM-10566;	;formula	C22H22F3N3O5
chebi:39126				barium ion		barium ion	Ba	barium ions				formula	Ba
chebi:98641				LSM-10020		C25H27N3O5	InChI=1S/C25H27N3O5/c29-14-18-20-13-27-19(10-9-17(24(27)31)15-6-2-1-3-7-15)23(22(18)25(32)33)28(20)21(30)12-16-8-4-5-11-26-16/h4-6,8-11,18,20,22-23,29H,1-3,7,12-14H2,(H,32,33)/t18-,20-,22+,23+/m1/s1	OUKGSGKLYXRNMA-SQMBMXPBSA-N	449.500	C1CCC(=CC1)C2=CC=C3[C@H]4[C@H]([C@@H]([C@H](N4C(=O)CC5=CC=CC=N5)CN3C2=O)CO)C(=O)O		chebi:33575		lincs	LSM-10020;	;formula	C25H27N3O5
chebi:83040				epiandrosterone sulfate		17-oxo-5alpha-androstan-3beta-yl hydrogen sulfate	InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13-,14-,15-,16-,18-,19-/m0/s1	ZMITXKRGXGRMKS-LUJOEAJASA-N	370.505	C19H30O5S	(3beta,5alpha)-17-oxoandrostan-3-yl hydrogen sulfate	C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4(C(CC[C@@]24[H])=O)C)[H])[H]		chebi:16158	chebi:19168		pmid	1926228	2171821	11711114	8987136;	;formula	C19H30O5S;	;reaxys	2225705
chebi:42033				2,5-dideoxy-2,5-imino-D-glucitol		163.17176	[H]OC([H])([H])[C@]1([H])N([H])[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]	2,5-DIDEOXY-2,5-IMINO-D-GLUCITOL	PFYHYHZGDNWFIF-JGWLITMVSA-N	InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1	C6H13NO4	(2R,3R,4R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol				pdbechem	DIG;	;formula	C6H13NO4
chebi:73241				1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)		GPG(16:0/18:0)	Phosphatidylglycerol(16:0/18:0)	PG(16:0/18:0)	InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37-,38+/m0/s1	751.02300	C40H79O10P	(19R,25S)-22,25,26-trihydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda(5)-phosphahexacosan-19-yl octadecanoate	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@H](O)CO	KBPVYRBBONZJHF-QPPIDDCLSA-N	1-palmitoyl-2-stearoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	PG(34:0)	1-Palmitoyl-2-stearoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(34:0)	GPG(34:0)		chebi:64961		hmdb	HMDB10572;	;formula	C40H79O10P;	;lipid_maps_instance	LMGP04010907
chebi:109672				N-[2-(3,4-diethoxyphenyl)ethyl]-1-[6-(4-morpholinyl)-3-pyridazinyl]-4-piperidinecarboxamide		483.604	GHFPSJBDOMRIEH-UHFFFAOYSA-N	InChI=1S/C26H37N5O4/c1-3-34-22-6-5-20(19-23(22)35-4-2)9-12-27-26(32)21-10-13-30(14-11-21)24-7-8-25(29-28-24)31-15-17-33-18-16-31/h5-8,19,21H,3-4,9-18H2,1-2H3,(H,27,32)	C26H37N5O4	CCOC1=C(C=C(C=C1)CCNC(=O)C2CCN(CC2)C3=NN=C(C=C3)N4CCOCC4)OCC		chebi:48592		lincs	LSM-21100;	;formula	C26H37N5O4
chebi:90464				phosphatidylethanolamine (16:1/18:1)		715.982	PE 16:1/18:1	O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O	C39H74NO8P	PE(16:1/18:1)	phosphatidylethanolamine 16:1/18:1		chebi:16038		formula	C39H74NO8P
chebi:61148				drimenol		HMWSKUKBAWWOJL-KCQAQPDRSA-N	drimenol	(1S,2S,6S)-1,3,7,7-tetramethylbicyclo[4.4.0]dec-3-ene-2-methanol	[H][C@@]12CC=C(C)[C@H](CO)[C@@]1(C)CCCC2(C)C	C15H26O	222.36630	InChI=1S/C15H26O/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m0/s1	(1S-(1alpha,4abeta,8aalpha))-1,4,4a,5,6,7,8,8a-octahydro-2,5,5,8a-tetramethyl-1-naphthalenemethanol	(-)-drimenol	[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol	(5S,9S,10S)-(-)-drim-7-en-11-ol	drim-7-en-11-ol	(-)-drim-7-en-11-ol		chebi:15734		cas	468-68-8;	;reaxys	2556957;	;formula	C15H26O
chebi:114692				N-[5-[2-(5-chloro-2-methylanilino)-4-thiazolyl]-4-methyl-2-thiazolyl]heptanamide		CCCCCCC(=O)NC1=NC(=C(S1)C2=CSC(=N2)NC3=C(C=CC(=C3)Cl)C)C	C21H25ClN4OS2	SUJPMPMXQFHKGP-UHFFFAOYSA-N	449.035	InChI=1S/C21H25ClN4OS2/c1-4-5-6-7-8-18(27)26-21-23-14(3)19(29-21)17-12-28-20(25-17)24-16-11-15(22)10-9-13(16)2/h9-12H,4-8H2,1-3H3,(H,24,25)(H,23,26,27)				lincs	LSM-26154;	;formula	C21H25ClN4OS2
chebi:48932				L-glyceraldehyde 3-phosphate		InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m1/s1	170.05784	LXJXRIRHZLFYRP-GSVOUGTGSA-N	[H]C(=O)[C@@H](O)COP(O)(O)=O	(2S)-2-hydroxy-3-oxopropyl dihydrogen phosphate	C3H7O6P		chebi:17138		beilstein	1725006;	;formula	C3H7O6P
chebi:118918				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]ethyl]-3-oxanyl]propanamide		417.423	CCC(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CCNC(=O)NC2=CC=C(C=C2)C(F)(F)F	InChI=1S/C19H26F3N3O4/c1-2-17(27)25-15-8-7-14(29-16(15)11-26)9-10-23-18(28)24-13-5-3-12(4-6-13)19(20,21)22/h3-6,14-16,26H,2,7-11H2,1H3,(H,25,27)(H2,23,24,28)/t14-,15-,16-/m1/s1	IVJDFQRYYIVNGV-BZUAXINKSA-N	C19H26F3N3O4				lincs	LSM-30367;	;formula	C19H26F3N3O4
chebi:71321				fusidate		ramycin	InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/p-1/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1	C31H47O6	fusidate	515.70130	[H][C@@]12CC[C@@]3(C)[C@@]([H])([C@H](O)C[C@@]4([H])\\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C([O-])=O)[C@@]1(C)CC[C@@H](O)[C@H]2C	IECPWNUMDGFDKC-MZJAQBGESA-M	(2Z)-2-[(17Z)-16beta-acetoxy-3alpha,11alpha-dihydroxy-4alpha,8alpha,10,14beta-tetramethyl-5alpha,9beta,13alpha-gonan-17-ylidene]-6-methylhept-5-enoate	fusidine		chebi:50160		metacyc	CPD0-1606;	;formula	C31H47O6
chebi:94790				3-[[2-[4-(2-adamantyl)phenoxy]-1-oxoethyl]amino]-4-hydroxybenzoic acid methyl ester		435.513	CSCOJWVRGOZGPK-UHFFFAOYSA-N	InChI=1S/C26H29NO5/c1-31-26(30)18-4-7-23(28)22(13-18)27-24(29)14-32-21-5-2-17(3-6-21)25-19-9-15-8-16(11-19)12-20(25)10-15/h2-7,13,15-16,19-20,25,28H,8-12,14H2,1H3,(H,27,29)	C26H29NO5	COC(=O)C1=CC(=C(C=C1)O)NC(=O)COC2=CC=C(C=C2)C3C4CC5CC3CC(C4)C5		chebi:48470		lincs	LSM-5939;	;formula	C26H29NO5
chebi:60480				3-methyl-1,2,4-triazolo[3,4-a]phthalazine		3-methyl-s-triazolo[3,4-a]phthalazine	C10H8N4	InChI=1S/C10H8N4/c1-7-12-13-10-9-5-3-2-4-8(9)6-11-14(7)10/h2-6H,1H3	3-methyl[1,2,4]triazolo[3,4-a]phthalazine	184.19730	3-Methyltriazolophthalazine	HAADZFBBHXCGLW-UHFFFAOYSA-N	Cc1nnc2c3ccccc3cnn12				cas	20062-41-3;	;beilstein	162964;	;pmid	808562;	;formula	C10H8N4
chebi:24232				geranylgeranylglycerol 1-phosphate		geranylgeranylglycerol 1-phosphates		chebi:36571		formula	
chebi:92128				3-hydroxy-2-imino-6-(1-piperidinyl)-4-pyrimidinamine		C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O	InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,11,15H,1-5,10H2	ZIMGGGWCDYVHOY-UHFFFAOYSA-N	209.249	C9H15N5O		chebi:23665		lincs	LSM-2134;	;formula	C9H15N5O
chebi:65011				nicotine blue		(5E)-5-(2,5-dihydroxy-6-oxopyridin-3(6H)-ylidene)-3,6-dihydroxypyridin-2(5H)-one	InChI=1S/C10H6N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H,11,15,17)(H,12,16,18)/b4-3+	(3E)-5-hydroxy-3-(5-hydroxy-2,6-dioxo-1,6-dihydropyridin-3(2H)-ylidene)pyridine-2,6(1H,3H)-dione	JUTQRXXDIORLET-ONEGZZNKSA-N	C10H6N2O6	Diazodiphenoquinone	250.16440	OC1=C\\C(\\C(O)=NC1=O)=C1\\C=C(O)C(=O)N=C\\1O		chebi:65013		cas	2435-60-1;	;reaxys	621303;	;pmid	4707595	17293530;	;formula	C10H6N2O6;	;metacyc	CPD-14081
chebi:75731				(S,S)-tramadol		(-)-trans-2-(Dimethylaminomethyl)-1-(m-methoxyphenyl)cyclohexanol	InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m0/s1	(-)-tramadol	C16H25NO2	263.37520	COc1cccc(c1)[C@]1(O)CCCC[C@H]1CN(C)C	(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol	TVYLLZQTGLZFBW-GOEBONIOSA-N		chebi:75722		cas	123134-25-8;	;wikipedia	Tramadol;	;lincs	LSM-3125;	;reaxys	6635050;	;formula	C16H25NO2
chebi:34962				S-(Formylmethyl)glutathione		N[C@@H](CCC(=O)N[C@@H](CSCC=O)C(=O)NCC(O)=O)C(O)=O	349.362	S-(Formylmethyl)glutathione	C12H19N3O7S	VKLQBAQSSOPXGF-YUMQZZPRSA-N	InChI=1S/C12H19N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h3,7-8H,1-2,4-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1		chebi:16670		kegg	C14871;	;formula	C12H19N3O7S
chebi:70971				7-methylinosine		C11H15N4O5	Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]cnc(=O)c12	9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7-methyl-6-oxo-6,7-dihydro-3H-purin-9-ium	InChI=1S/C11H14N4O5/c1-14-4-15(9-6(14)10(19)13-3-12-9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/p+1/t5-,7-,8-,11-/m1/s1	283.26060	VJNXUFOTKNTNPG-IOSLPCCCSA-O	7-methyl-7-hydroinosine		chebi:24844		metacyc	CPD0-1040;	;hmdb	HMDB03950;	;reaxys	4157026	4007745;	;formula	C11H15N4O5;	;pmid	22770225
chebi:57448				(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate		CCCCC\\C=C/C[C@@H](O)C(O)\\C=C\\C(O)C\\C=C/CCCC([O-])=O	WPLPEZUSILBTGP-LTNYKQEOSA-M	InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1	353.47300	(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate	C20H33O5		chebi:36059		formula	C20H33O5
chebi:46227				N-[(4-\{[3-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)propyl](2-[(4-phosphonooxybutyl)carbamoylmethylsulfanyl]acetyl)amino\}phenyl)carbonyl]-L-glutamic acid		InChI=1S/C27H38N7O12PS/c28-23-18(25(40)33-27(29)32-23)4-3-12-34(21(36)15-48-14-20(35)30-11-1-2-13-46-47(43,44)45)17-7-5-16(6-8-17)24(39)31-19(26(41)42)9-10-22(37)38/h5-8,19H,1-4,9-15H2,(H,30,35)(H,31,39)(H,37,38)(H,41,42)(H2,43,44,45)(H5,28,29,32,33,40)/t19-/m0/s1	715.67036	WIBNWPBCQGWSJV-IBGZPJMESA-N	[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)c1c([H])c([H])c(c([H])c1[H])N(C(=O)C([H])([H])SC([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OP(=O)(O[H])O[H])C([H])([H])C([H])([H])C([H])([H])c1c(nc(N([H])[H])n([H])c1=O)N([H])[H])C(=O)O[H]	C27H38N7O12PS		chebi:21650		pdbechem	U89;	;formula	C27H38N7O12PS
chebi:480999				vinorelbine		vinorelbinum	InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45-/m0/s1	vinorelbina	Nor-5'-anhydrovinblastine	C45H54N4O8	methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-acetoxy-15-[(6R,8S)-4-ethyl-8-(methoxycarbonyl)-1,3,6,7,8,9-hexahydro-2,6-methanoazecino[4,3-b]indol-8-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate	vinorelbine	GBABOYUKABKIAF-IELIFDKJSA-N	778.93230	CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC		chebi:25248	chebi:47622		beilstein	9035861;	;kegg	D08680;	;formula	C45H54N4O8;	;drugbank	DB00361;	;cas	71486-22-1;	;patent	US4307100	JP8031096
chebi:91475				3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(3-methyl-1-piperidinyl)-1-propanone		CC1CCCN(C1)C(=O)CC(C2=CC=C(C=C2)OC)C3=C(C=C(C=C3OC)OC)O	C24H31NO5	413.508	InChI=1S/C24H31NO5/c1-16-6-5-11-25(15-16)23(27)14-20(17-7-9-18(28-2)10-8-17)24-21(26)12-19(29-3)13-22(24)30-4/h7-10,12-13,16,20,26H,5-6,11,14-15H2,1-4H3	JESWDHXLYTYZAC-UHFFFAOYSA-N				lincs	LSM-1236;	;formula	C24H31NO5
chebi:103483				1-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C32H49N5O5	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	583.763	InChI=1S/C32H49N5O5/c1-22(2)34-32(40)35-27-10-11-29-28(17-27)31(39)37(24(4)21-38)18-23(3)30(41-16-8-7-9-25(5)42-29)20-36(6)19-26-12-14-33-15-13-26/h10-15,17,22-25,30,38H,7-9,16,18-21H2,1-6H3,(H2,34,35,40)/t23-,24+,25+,30-/m0/s1	YBLKRDGTGIUFGT-RPQPUBLWSA-N		chebi:24995		lincs	LSM-14827;	;formula	C32H49N5O5
chebi:85124				quercetin 5,7,3',4'-tetramethyl ether		3-Hydroxy-3',4',5,7-tetramethoxyflavone	COc1cc(OC)c2c(c1)oc(-c1ccc(OC)c(OC)c1)c(O)c2=O	C19H18O7	358.34200	2-(3,4-dimethoxyphenyl)-3-hydroxy-5,7-dimethoxy-4H-chromen-4-one	InChI=1S/C19H18O7/c1-22-11-8-14(25-4)16-15(9-11)26-19(18(21)17(16)20)10-5-6-12(23-2)13(7-10)24-3/h5-9,21H,1-4H3	AAASNKNLMQBKFV-UHFFFAOYSA-N		chebi:76875	chebi:28802		cas	1244-78-6;	;reaxys	347659;	;formula	C19H18O7
chebi:128600				4-[(3aS,4S,9bS)-1-[cyclohexyl(oxo)methyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		C1CCC(CC1)C(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C5=CC=C(C=C5)C#N)N[C@@H]3CO	415.528	RPJFVTCWZHMVQZ-GPUOULLFSA-N	C26H29N3O2	InChI=1S/C26H29N3O2/c27-15-17-6-8-18(9-7-17)20-10-11-23-22(14-20)25-21(24(16-30)28-23)12-13-29(25)26(31)19-4-2-1-3-5-19/h6-11,14,19,21,24-25,28,30H,1-5,12-13,16H2/t21-,24+,25-/m0/s1				lincs	LSM-40154;	;formula	C26H29N3O2
chebi:122429				N-[(2R,3R,6R)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-fluorobenzamide		InChI=1S/C20H30FN3O4/c1-24(2)11-5-10-22-19(26)12-14-8-9-17(18(13-25)28-14)23-20(27)15-6-3-4-7-16(15)21/h3-4,6-7,14,17-18,25H,5,8-13H2,1-2H3,(H,22,26)(H,23,27)/t14-,17-,18+/m1/s1	RNBICINZPSPKFD-OLMNPRSZSA-N	C20H30FN3O4	CN(C)CCCNC(=O)C[C@H]1CC[C@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2F	395.469				lincs	LSM-33872;	;formula	C20H30FN3O4
chebi:130134				[(1R)-1-(hydroxymethyl)-7-methoxy-2-methylsulfonyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-pyridin-4-ylmethanone		484.570	ZQHFVYJIDWKTHE-FQEVSTJZSA-N	C24H28N4O5S	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)C(=O)C5=CC=NC=C5)S(=O)(=O)C)CO	InChI=1S/C24H28N4O5S/c1-33-17-3-4-18-19(13-17)26-22-20(14-29)28(34(2,31)32)15-24(21(18)22)7-11-27(12-8-24)23(30)16-5-9-25-10-6-16/h3-6,9-10,13,20,26,29H,7-8,11-12,14-15H2,1-2H3/t20-/m0/s1				lincs	LSM-41684;	;formula	C24H28N4O5S
chebi:29907				trioxidoiodine(1+)		174.90267	InChI=1S/IO3/c2-1(3)4/q+1	IO3	trioxidoiodine(1+)	KZBVIRVYWXLEBR-UHFFFAOYSA-N	O=[I+](=O)=O	IO3(+)	[IO3](+)				formula	IO3
chebi:118592				4-fluoro-N-[2-[(2S,5S,6R)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]benzamide		454.489	C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)C2=CC=C(C=C2)F)CO)NS(=O)(=O)C3=CC=CC=C3F	C21H24F2N2O5S	InChI=1S/C21H24F2N2O5S/c22-15-7-5-14(6-8-15)21(27)24-12-11-16-9-10-18(19(13-26)30-16)25-31(28,29)20-4-2-1-3-17(20)23/h1-8,16,18-19,25-26H,9-13H2,(H,24,27)/t16-,18-,19-/m0/s1	DCOUIHVSHDCYLI-WDSOQIARSA-N				lincs	LSM-30041;	;formula	C21H24F2N2O5S
chebi:34097				1-Naphthylacetylspermine		370.532	NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12	ZUINPPQIQARTKX-UHFFFAOYSA-N	C22H34N4O	InChI=1S/C22H34N4O/c23-12-6-15-24-13-3-4-14-25-16-7-17-26-22(27)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,8-11,24-25H,3-4,6-7,12-18,23H2,(H,26,27)	1-Naphthylacetylspermine				cas	122306-11-0;	;kegg	C13674;	;formula	C22H34N4O
chebi:65432				ardisiphenol C		CCCCC\\C=C/C\\C=C/CCCCCCCc1cc(O)cc(O)c1OC(C)=O	JAMQFDQVIRENDO-NQLNTKRDSA-N	C25H38O4	402.56680	InChI=1S/C25H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(27)20-24(28)25(22)29-21(2)26/h7-8,10-11,19-20,27-28H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-	6-(8'Z,11'Z-heptadecadienyl)-1,2,4-trihydroxybenzene-1-O-acetate	2-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]-4,6-dihydroxyphenyl acetate		chebi:47622		pmid	11767097	12419914;	;formula	C25H38O4;	;reaxys	9093076
chebi:73971				(3S)-3-hydroxy-L-enduracididine		(3R)-3-[(4S)-2-iminoimidazolidin-4-yl]-L-serine	[H][C@]1(CNC(=N)N1)[C@H](O)[C@H](N)C(O)=O	RFBWLSHSKDHIQO-HZLVTQRSSA-N	C6H12N4O3	188.18450	InChI=1S/C6H12N4O3/c7-3(5(12)13)4(11)2-1-9-6(8)10-2/h2-4,11H,1,7H2,(H,12,13)(H3,8,9,10)/t2-,3-,4-/m0/s1		chebi:83822	chebi:84076		pmid	16298295;	;formula	C6H12N4O3
chebi:5684				Heteratisine		CCN1C[C@]2(C)CC[C@H](OC)[C@]34C1[C@H]([C@@H](O)[C@H]23)[C@@]1(O)CC[C@H]2C[C@@H]4[C@@H]1C(=O)O2	InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11-,12+,13-,14+,15-,16+,17+,18?,20-,21+,22-/m0/s1	YPSAOPXJHSESSR-AGBQGJAZSA-N	C22H33NO5	391.502	Heteratisine				cas	3328-84-5;	;kegg	C08686;	;knapsack	C00001642;	;formula	C22H33NO5
chebi:87634				Evans blue free acid		NSC 8680	COXVTLYNGOIATD-UHFFFAOYSA-N	872.87800	InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)	Evans blue acid	Cc1cc(ccc1N=Nc1ccc2c(cc(c(N)c2c1O)S(O)(=O)=O)S(O)(=O)=O)-c1ccc(N=Nc2ccc3c(cc(c(N)c3c2O)S(O)(=O)=O)S(O)(=O)=O)c(C)c1	6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid)	Evans blue free acid form	C34H28N6O14S4		chebi:36336	chebi:50471		cas	6968-33-8;	;reaxys	1838846;	;formula	C34H28N6O14S4
chebi:94503				7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid propan-2-yl ester		432.594	C26H40O5	CC(C)OC(=O)CCCC=CC[C@H]1[C@H](C[C@H]([C@@H]1CC[C@H](CCC2=CC=CC=C2)O)O)O	InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/t21-,22+,23+,24-,25+/m0/s1	GGXICVAJURFBLW-VCDBXAJLSA-N		chebi:26347		lincs	LSM-5285;	;formula	C26H40O5
chebi:100955				2-[(1S,3S,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		COC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCC4	C21H28N2O6	404.458	InChI=1S/C21H28N2O6/c1-27-19(25)10-14-9-16-15-8-13(23-21(26)22-12-4-2-3-5-12)6-7-17(15)29-20(16)18(11-24)28-14/h6-8,12,14,16,18,20,24H,2-5,9-11H2,1H3,(H2,22,23,26)/t14-,16-,18-,20+/m0/s1	KXSIODNMTPRENB-PFSLXQJOSA-N				lincs	LSM-12328;	;formula	C21H28N2O6
chebi:195280				artemether		artemetero	beta-artemether	(3R,5aS,6R,8aS,9R,10S,12R,12aR)-10-methoxy-3,6,9-trimethyldecahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepine	artemetherum	10-methoxy-1,5,9-trimethyl-(1R,4S,5R,8S,9R,10S,12R,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane	beta-dihydroartemisinin methyl ether	[H][C@@]12CC[C@@]3(C)OO[C@@]11[C@@]([H])(CC[C@H]2C)[C@@H](C)[C@@H](OC)O[C@]1([H])O3	artemisininelactol methyl ether	methyl-dihydroartemisinine	InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1	298.37460	SXYIRMFQILZOAM-HVNFFKDJSA-N	C16H26O5	(1R,4S,5R,8S,9R,10S,12R,13R)-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecane	dihydroartemisinin methyl ether	artemether		chebi:63920	chebi:25702		wikipedia	Artemether;	;beilstein	6569878;	;lincs	LSM-5519;	;kegg	D02483;	;formula	C16H26O5;	;cas	71963-77-4;	;drugbank	DB06697;	;pmid	16033274	12781185	18243702	17404003	11141088	17242150	3279208
chebi:104893				N-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine		BEIGZMUAVKDCQI-UHFFFAOYSA-N	C22H24N4O3	392.452	CCOC1=CC2=C(C=C1)NC3=C2N=CN=C3NCCC4=CC(=C(C=C4)OC)OC	InChI=1S/C22H24N4O3/c1-4-29-15-6-7-17-16(12-15)20-21(26-17)22(25-13-24-20)23-10-9-14-5-8-18(27-2)19(11-14)28-3/h5-8,11-13,26H,4,9-10H2,1-3H3,(H,23,24,25)				lincs	LSM-16255;	;formula	C22H24N4O3
chebi:97602				2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		410.507	InChI=1S/C24H30N2O4/c1-15(16-7-5-4-6-8-16)25-23(28)13-18-12-20-19-11-17(26(2)3)9-10-21(19)30-24(20)22(14-27)29-18/h4-11,15,18,20,22,24,27H,12-14H2,1-3H3,(H,25,28)/t15-,18-,20-,22-,24+/m0/s1	C24H30N2O4	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)N(C)C	LSNSUZUVRXFZLV-ZXXWCBILSA-N				lincs	LSM-8981;	;formula	C24H30N2O4
chebi:90913				rolapitant(1+)		rolapitant cation	501.485	FIVSJYGQAIEMOC-ZGNKEGEESA-O	C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2([NH2+]C[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C	C25H27F6N2O2	InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/p+1/t16-,22-,23-/m1/s1	(5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-2-oxo-8-phenyl-1,7-diazaspiro[4.5]decan-7-ium				formula	C25H27F6N2O2
chebi:19642				2-hydroxyisobutyronitrile		2-hydroxyisobutyronitrile		chebi:24730		
chebi:44618				(3S)-3-[(2S)-2-amino-4-hydroxy-3-oxobutyl]pyrrolidin-2-one		N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO	C8H14N2O3	InChI=1S/C8H14N2O3/c9-6(7(12)4-11)3-5-1-2-10-8(5)13/h5-6,11H,1-4,9H2,(H,10,13)/t5-,6-/m0/s1	IZFXLIWWJCODDL-WDSKDSINSA-N	186.20840		chebi:74223		pdbechem	OCQ;	;formula	C8H14N2O3
chebi:66843				oxypeucedanin hydrate acetonide		344.35850	4-[(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)methoxy]-7H-furo[3,2-g]chromen-7-one	InChI=1S/C19H20O6/c1-18(2)15(24-19(3,4)25-18)10-22-17-11-5-6-16(20)23-14(11)9-13-12(17)7-8-21-13/h5-9,15H,10H2,1-4H3	C19H20O6	XIIINVJICGOJHC-UHFFFAOYSA-N	CC1(C)OC(COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O1		chebi:35618		pmid	15646793;	;formula	C19H20O6
chebi:92115				6-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2,4-dimethyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone		375.849	C18H15ClFN3OS	UNAYVWFOTNUFEU-UHFFFAOYSA-N	InChI=1S/C18H15ClFN3OS/c1-9-4-5-13(19)12(15(9)20)8-23-18(24)16-11(7-21-23)17-14(22(16)3)6-10(2)25-17/h4-7H,8H2,1-3H3	CC1=C(C(=C(C=C1)Cl)CN2C(=O)C3=C(C=N2)C4=C(N3C)C=C(S4)C)F				lincs	LSM-2116;	;formula	C18H15ClFN3OS
chebi:93922				2-(2-methoxy-2-oxoethyl)-3-oxo-1-piperazinecarboxylic acid tert-butyl ester		272.298	C12H20N2O5	IEIGHVVRJBQGSY-UHFFFAOYSA-N	InChI=1S/C12H20N2O5/c1-12(2,3)19-11(17)14-6-5-13-10(16)8(14)7-9(15)18-4/h8H,5-7H2,1-4H3,(H,13,16)	CC(C)(C)OC(=O)N1CCNC(=O)C1CC(=O)OC				lincs	LSM-4500;	;formula	C12H20N2O5
chebi:84341				cholesteryl linolenate		(3beta)-cholest-5-en-3-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	18:3 Cholesteryl ester	cholesteryl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	cholesteryl (9Z,12Z,15Z-octadecatrienoate)	CE(18:3)	C45H74O2	647.06790	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C	CE(18:3(9Z,12Z,15Z))	FYMCIBHUFSIWCE-WVXFKAQASA-N	InChI=1S/C45H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h8-9,11-12,14-15,26,35-36,38-42H,7,10,13,16-25,27-34H2,1-6H3/b9-8-,12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1		chebi:132004		hmdb	HMDB10370;	;formula	C45H74O2;	;lipid_maps_instance	LMST01020009;	;cas	2545-22-4;	;reaxys	2343203;	;pmid	4472397	9167940
chebi:121078				N-(3,5-dimethylphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)-3-pyrrolecarboxamide		C20H22N2OS	338.468	InChI=1S/C20H22N2OS/c1-13-8-14(2)10-17(9-13)21-20(23)19-11-15(3)22(16(19)4)12-18-6-5-7-24-18/h5-11H,12H2,1-4H3,(H,21,23)	RBBZRAXJMSUNJB-UHFFFAOYSA-N	CC1=CC(=CC(=C1)NC(=O)C2=C(N(C(=C2)C)CC3=CC=CS3)C)C				lincs	LSM-32521;	;formula	C20H22N2OS
chebi:58550				N(1),N(12)-diacetylsperminium(2+)		N,N'-bis(3-acetamidopropyl)butane-1,4-diaminium	C14H32N4O2	288.42950	N(1),N(12)-diacetylspermine	CC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(C)=O	NPDTUDWGJMBVEP-UHFFFAOYSA-P	InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/p+2				formula	C14H32N4O2
chebi:72691				10-hydroxy-(2E,8E)-decadien-4-ynoic acid		10-hydroxy-2E,8E-decadien-4-ynoic acid	YKLIFQPPZZVFPR-KQQUZDAGSA-N	180.20050	C10H12O3	OC\\C=C\\CCC#C\\C=C\\C(O)=O	InChI=1S/C10H12O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h5-8,11H,1,3,9H2,(H,12,13)/b7-5+,8-6+	(2E,8E)-10-hydroxydeca-2,8-dien-4-ynoic acid		chebi:26208	chebi:59202	chebi:24654	chebi:59554	chebi:25380		pmid	23078175;	;formula	C10H12O3;	;lipid_maps_instance	LMFA01030707
chebi:108760				1-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		454.563	VPMPLFBICILMPX-BSRJHKFKSA-N	InChI=1S/C25H34N4O4/c1-17-14-29(18(2)16-30)24(31)13-19-12-21(10-11-22(19)33-23(17)15-28(3)4)27-25(32)26-20-8-6-5-7-9-20/h5-12,17-18,23,30H,13-16H2,1-4H3,(H2,26,27,32)/t17-,18-,23-/m0/s1	C25H34N4O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)C)[C@@H](C)CO				lincs	LSM-20159;	;formula	C25H34N4O4
chebi:86678				lignin cw compound-1028		CC(=O)OC=1C=CC(=CC1OC)C(C(CO)OC2=CC=CC=C2OC)=O	C19H20O7	VAKXLEFHMALHRG-UHFFFAOYSA-N	InChI=1S/C19H20O7/c1-12(21)25-16-9-8-13(10-17(16)24-3)19(22)18(11-20)26-15-7-5-4-6-14(15)23-2/h4-10,18,20H,11H2,1-3H3	360.12090298		chebi:76224		formula	C19H20O7
chebi:49287				housane		C1CC2CC12	MHLPKAGDPWUOOT-UHFFFAOYSA-N	68.11702	InChI=1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2	bicyclo[2.1.0]pentane	C5H8				beilstein	2035817;	;cas	185-94-4;	;formula	C5H8
chebi:106464				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@@H]([C@H](CN(C2=O)C)OC)C)C	C20H31N3O4	InChI=1S/C20H31N3O4/c1-6-19(24)22-15-7-8-17-16(9-15)20(25)23(4)11-18(26-5)13(2)10-21-14(3)12-27-17/h7-9,13-14,18,21H,6,10-12H2,1-5H3,(H,22,24)/t13-,14+,18-/m0/s1	NSJHBAKZFARZIY-IYOUNJFTSA-N	377.479		chebi:24995		lincs	LSM-17823;	;formula	C20H31N3O4
chebi:110948				N-[(3R,9R,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26-,32+/m1/s1	C35H44N4O6	IDICBOGPMQOFGC-IXTDCBFRSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4	616.748		chebi:24995		lincs	LSM-22392;	;formula	C35H44N4O6
chebi:109832				2-[2-(4-fluorophenyl)ethenyl]-5-thiophen-2-yl-1,3,4-oxadiazole		InChI=1S/C14H9FN2OS/c15-11-6-3-10(4-7-11)5-8-13-16-17-14(18-13)12-2-1-9-19-12/h1-9H	QURYWDULRWUVDV-UHFFFAOYSA-N	C1=CSC(=C1)C2=NN=C(O2)C=CC3=CC=C(C=C3)F	272.299	C14H9FN2OS				lincs	LSM-21260;	;formula	C14H9FN2OS
chebi:88201				benazepril(1+)		(3S)-1-(carboxymethyl)-N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-aminium	C24H29N2O5	C1C=2C(N(C([C@](C1)([NH2+][C@H](C(=O)OCC)CCC3=CC=CC=C3)[H])=O)CC(O)=O)=CC=CC2	XPCFTKFZXHTYIP-PMACEKPBSA-O	InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/p+1/t19-,20-/m0/s1	425.498				formula	C24H29N2O5
chebi:5399				glucocapparin(1-)		InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/p-1/b9-3-/t4-,5-,6+,7-,8+/m1/s1	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/C	1-S-[(1Z)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose	UBTOEGCOMHAXGV-VECAIYLJSA-M	332.331	C8H14NO9S2	Glucocapparin		chebi:36445		cas	497-77-8;	;kegg	C08404;	;formula	C8H14NO9S2
chebi:66853				phosphatidylcholine 34:6		749.99674	PC(34:6)	C42H72NO8P	GPCho(34:6)	phosphatidylcholine(34:6)	PC 34:6		chebi:57643		formula	C42H72NO8P
chebi:69618				Roseotoxin S		485.57110	InChI=1S/C23H39N3O8/c1-9-12(6)15-23(32)34-18(11(4)5)21(30)26-16(14(8)27)19(28)24-13(7)22(31)33-17(10(2)3)20(29)25-15/h10-18,27H,9H2,1-8H3,(H,24,28)(H,25,29)(H,26,30)/t12-,13-,14+,15-,16+,17?,18?/m0/s1	C23H39N3O8	CC[C@H](C)[C@@H]1NC(=O)C(OC(=O)[C@H](C)NC(=O)[C@H](NC(=O)C(OC1=O)C(C)C)[C@@H](C)O)C(C)C	PKUOXRWYQWMYQK-VWQSNCKISA-N		chebi:35213		pmid	21978324;	;formula	C23H39N3O8
chebi:98512				(2S,3S,3aR,9bR)-2-(4-benzylpiperidine-1-carbonyl)-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		C1CN(CCC1CC2=CC=CC=C2)C(=O)[C@@H]3[C@H]([C@@H]4CN5C(=O)C=CC=C5[C@@H]4N3CC6=COC=N6)CO	YCNDEIYRXZASMY-IDJLGEMNSA-N	InChI=1S/C28H32N4O4/c33-16-23-22-15-31-24(7-4-8-25(31)34)26(22)32(14-21-17-36-18-29-21)27(23)28(35)30-11-9-20(10-12-30)13-19-5-2-1-3-6-19/h1-8,17-18,20,22-23,26-27,33H,9-16H2/t22-,23-,26+,27-/m0/s1	488.579	C28H32N4O4				lincs	LSM-9891;	;formula	C28H32N4O4
chebi:67511				19(E)-9,18-Didemethoxygardneramine		InChI=1S/C21H24N2O3/c1-4-11-9-23-16-8-21-15-5-12(24-2)6-17(25-3)19(15)22-20(21)26-10-14(16)13(11)7-18(21)23/h4-6,13-14,16,18H,7-10H2,1-3H3/b11-4-/t13-,14-,16-,18-,21+/m0/s1	[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\\C1=C\\C)=Nc1c(OC)cc(OC)cc41	C21H24N2O3	HBPGSKLHBXLGBP-RMPARDTOSA-N	352.42690				pmid	21425787;	;formula	C21H24N2O3
chebi:102830				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		InChI=1S/C20H28N2O6/c1-3-6-21-18(24)9-13-8-15-14-7-12(22-19(25)11-26-2)4-5-16(14)28-20(15)17(10-23)27-13/h4-5,7,13,15,17,20,23H,3,6,8-11H2,1-2H3,(H,21,24)(H,22,25)/t13-,15-,17-,20+/m1/s1	CCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)COC	392.447	C20H28N2O6	ZWJVDCAUIXXXGX-PCFVDWANSA-N				lincs	LSM-14176;	;formula	C20H28N2O6
chebi:101620				N-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		519.659	C25H37N5O5S	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	QARSUPNDRVVANH-IXFSTUDKSA-N	InChI=1S/C25H37N5O5S/c1-17-11-30(12-19-6-7-19)18(2)15-35-22-9-8-20(27-36(32,33)24-14-28(3)16-26-24)10-21(22)25(31)29(4)13-23(17)34-5/h8-10,14,16-19,23,27H,6-7,11-13,15H2,1-5H3/t17-,18+,23-/m0/s1		chebi:24995		lincs	LSM-12983;	;formula	C25H37N5O5S
chebi:47309				2-chloro-2',3'-dideoxyadenosine		[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c(nc(Cl)nc23)N([H])[H])C([H])([H])C1([H])[H]	InChI=1S/C10H12ClN5O2/c11-10-14-8(12)7-9(15-10)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15)/t5-,6+/m0/s1	2-CHLORODIDEOXYADENOSINE	FNLILOONPKMGST-NTSWFWBYSA-N	[(2S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)tetrahydrofuran-2-yl]methanol	269.68748	C10H12ClN5O2		chebi:22260	chebi:48442		pdbechem	CDY;	;formula	C10H12ClN5O2
chebi:66187				talosin B		4-{7-[(6-deoxy-alpha-L-talopyranosyl)oxy]-5-hydroxy-4-oxo-4H-chromen-3-yl}phenyl 6-deoxy-alpha-L-talopyranoside	GJBRADPPUCQNGC-YYMHJPMMSA-N	562.51930	genistein-4',7-di-alpha-L-6-deoxy-talopyranoside	C27H30O13	C[C@@H]1O[C@@H](Oc2ccc(cc2)-c2coc3cc(O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@@H]1O	InChI=1S/C27H30O13/c1-10-19(29)22(32)24(34)26(37-10)39-13-5-3-12(4-6-13)15-9-36-17-8-14(7-16(28)18(17)21(15)31)40-27-25(35)23(33)20(30)11(2)38-27/h3-11,19-20,22-30,32-35H,1-2H3/t10-,11-,19+,20+,22+,23+,24+,25+,26-,27-/m0/s1		chebi:74630	chebi:38755		pmid	17191679	17191678;	;formula	C27H30O13;	;reaxys	11280210
chebi:88069				beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-Cer		beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	806.719	O[C@H]1[C@H](O[C@@H](O[C@@H]2[C@H]([C@H](O[C@@H]3[C@H](O)[C@H]([C@H](O[C@@H]4[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]4O)O)CO)O[C@@H]3CO)O)O[C@H](CO)[C@@H]2O)NC(C)=O)[C@@H]([C@H]1O)O)CO	C30H50N2O23R2		chebi:23075		formula	C30H50N2O23R2
chebi:79814				9alpha-Fluoro-11beta-hydroxy-4-pregnene-3,20-dione		InChI=1S/C21H29FO3/c1-12(23)15-6-7-16-17-5-4-13-10-14(24)8-9-20(13,3)21(17,22)18(25)11-19(15,16)2/h10,15-18,25H,4-9,11H2,1-3H3/t15-,16+,17+,18+,19-,20+,21+/m1/s1	JSGVCWDJNUVILL-VTZQMFNYSA-N	348.45160	C21H29FO3	CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C	11beta-Hydroxy-9alpha-fluoroprogesterone				kegg	C15312;	;formula	C21H29FO3
chebi:52528				magnesium oxide nanocrystal				chebi:31794		formula	
chebi:106068				N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-1-propanesulfonamide		CCCS(=O)(=O)NCCC1=CC2=CC(=C(C=C2NC1=O)C)C	322.424	C16H22N2O3S	InChI=1S/C16H22N2O3S/c1-4-7-22(20,21)17-6-5-13-10-14-8-11(2)12(3)9-15(14)18-16(13)19/h8-10,17H,4-7H2,1-3H3,(H,18,19)	URNKSNMFPHBSFA-UHFFFAOYSA-N				lincs	LSM-17429;	;formula	C16H22N2O3S
chebi:93006				LSM-3277		389.448	InChI=1S/C23H23N3O3/c1-23(2)20-17(16-6-4-5-7-18(16)24-20)12-19-21(27)25(22(28)26(19)23)13-14-8-10-15(29-3)11-9-14/h4-11,19,24H,12-13H2,1-3H3/t19-/m0/s1	CC1(C2=C(C[C@@H]3N1C(=O)N(C3=O)CC4=CC=C(C=C4)OC)C5=CC=CC=C5N2)C	ZTKRHVRDOBGROC-IBGZPJMESA-N	C23H23N3O3				lincs	LSM-3277;	;formula	C23H23N3O3
chebi:94096				N-(2-furanylmethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide		InChI=1S/C16H16N4O3S/c21-13(17-8-10-4-3-7-23-10)9-20-16(22)14-11-5-1-2-6-12(11)24-15(14)18-19-20/h3-4,7H,1-2,5-6,8-9H2,(H,17,21)	344.390	C1CCC2=C(C1)C3=C(S2)N=NN(C3=O)CC(=O)NCC4=CC=CO4	IKNHZQAKBKLGMT-UHFFFAOYSA-N	C16H16N4O3S				lincs	LSM-4702;	;formula	C16H16N4O3S
chebi:84506		chebi:131666		1-stearoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphoserine		PS(18:0/22:4(7Z,10Z,13Z,16Z))	840.11770	1-octadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphoserine	C46H82NO10P	InChI=1S/C46H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,42-43H,3-10,12,14-16,18,20,23-25,27,29-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,19-17-,22-21-,28-26-/t42-,43+/m1/s1	O-{[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}-L-serine	UZBGQAUYCOMBMI-FBAMSMPZSA-N	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC		chebi:90436		formula	C46H82NO10P;	;lipid_maps_instance	LMGP03010883
chebi:113482				(8S,9R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		473.566	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	C24H35N5O5	GOEWTOAFXZXQCM-BSRJHKFKSA-N	InChI=1S/C24H35N5O5/c1-17-11-28(18(2)14-30)24(31)5-4-8-29-20(10-25-26-29)15-32-23(17)13-27(3)12-19-6-7-21-22(9-19)34-16-33-21/h6-7,9-10,17-18,23,30H,4-5,8,11-16H2,1-3H3/t17-,18-,23-/m0/s1		chebi:24995		lincs	LSM-24889;	;formula	C24H35N5O5
chebi:17943		chebi:18729	chebi:11027	chebi:386		(S)-2-O-sulfolactic acid		170.14214	C3H6O6S	InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/t2-/m0/s1	CSRZVBCXQYEYKY-REOHCLBHSA-N	C[C@H](OS(O)(=O)=O)C(O)=O	(S)-2-O-sulfolactate	(2S)-2-(sulfooxy)propanoic acid	(S)-2-O-Sulfolactate		chebi:48289		kegg	C02914;	;formula	C3H6O6S
chebi:16053		chebi:10627		1beta,3beta,4alpha-p-menthane-3,8-diol		(1R,3R,4R)-2-hydroxy-alpha,alpha,4-trimethylcyclohexanemethanol	LMXFTMYMHGYJEI-IWSPIJDZSA-N	C[C@@H]1CC[C@H]([C@H](O)C1)C(C)(C)O	C10H20O2	InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m1/s1	(1R,2R,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol	(1R,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol	172.26460	(-)-3,8-p-Menthanediol	(1R,3R,4R)-p-menthane-3,8-diol		chebi:48249		cas	91739-72-9;	;beilstein	2498244	5240317;	;knapsack	C00000148;	;formula	C10H20O2
chebi:74496				(15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-CoA		1208.23500	InChI=1S/C51H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h8-9,11-12,14-15,17-18,37-38,40,44-46,50,62-63H,4-7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/b9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1	(15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-coenzyme A	(15Z,18Z,21Z,24Z)-3-ketotriacontatetraenoyl-coenzyme A	ZXWSUHYGFMIIBP-TUGBWWEVSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(15Z,18Z,21Z,24Z)-3-oxotriaconta-15,18,21,24-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-oxo-C30:4(omega-6)-CoA	C51H84N7O18P3S	(15Z,18Z,21Z,24Z)-3-ketotriacontatetraenoyl-CoA		chebi:15489	chebi:61910	chebi:51006		formula	C51H84N7O18P3S
chebi:33100				carbamoyl		carbamoyl	KKFDJZZADQONDE-UHFFFAOYSA-N	InChI=1S/CH2NO/c2-1-3/h(H2,2,3)	carbamoyl radical	N[C]=O	44.03272	aminooxomethyl	H2NCO(.)	(dihydridonitrato)oxidocarbon(.)	CH2NO				cas	2858-51-7;	;beilstein	1901012;	;gmelin	239484;	;formula	CH2NO
chebi:64502		chebi:77508		1-heptadecene		heptadec-1-ene	CCCCCCCCCCCCCCCC=C	InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3H,1,4-17H2,2H3	1-heptadecene	238.45190	Heptadecene	ADOBXTDBFNCOBN-UHFFFAOYSA-N	C17H34		chebi:32878		formula	C17H34	238.45190;	;lipid_maps_instance	LMFA11000318;	;cas	6765-39-5;	;metacyc	CPD-14223;	;reaxys	1758486;	;pmid	23918548	1269770	5685991
chebi:98585				N-[(5S,6R,9R)-8-(2-fluorobenzoyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		QUELGMPZNWRZSJ-IEOSBIPESA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4F	C32H36FN3O5	InChI=1S/C32H36FN3O5/c1-21-18-36(32(39)25-12-8-9-13-27(25)33)22(2)20-41-28-17-24(34-30(37)16-23-10-6-5-7-11-23)14-15-26(28)31(38)35(3)19-29(21)40-4/h5-15,17,21-22,29H,16,18-20H2,1-4H3,(H,34,37)/t21-,22-,29-/m1/s1	561.645		chebi:24995		lincs	LSM-9964;	;formula	C32H36FN3O5
chebi:100680				(2S,3S,3aR,9bR)-1-acetyl-N-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-(5-pyrimidinyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C25H24ClN5O4	InChI=1S/C25H24ClN5O4/c1-14(33)31-22-18(11-30-21(22)7-6-17(25(30)35)16-8-27-13-28-9-16)19(12-32)23(31)24(34)29-10-15-4-2-3-5-20(15)26/h2-9,13,18-19,22-23,32H,10-12H2,1H3,(H,29,34)/t18-,19-,22+,23-/m0/s1	493.943	CC(=O)N1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CN=CN=C4)[C@@H]([C@H]1C(=O)NCC5=CC=CC=C5Cl)CO	NRDXZHALSORZQF-LBVMUVSTSA-N		chebi:22475		lincs	LSM-12054;	;formula	C25H24ClN5O4
chebi:41241		chebi:10969	chebi:41240		(R)-2-benzylsuccinic acid		GTOFKXZQQDSVFH-SECBINFHSA-N	(2R)-2-benzylsuccinic acid	(2R)-2-benzylbutanedioic acid	OC(=O)C[C@@H](Cc1ccccc1)C(O)=O	InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1	208.21058	C11H12O4	(R)-2-Benzylsuccinate	L-BENZYLSUCCINIC ACID		chebi:16054		pdbechem	BZS;	;kegg	C09816;	;hmdb	HMDB12127;	;formula	208.21058	C11H12O4;	;beilstein	3203120;	;drugbank	DB07506;	;reaxys	3203120;	;metacyc	BENZYLSUCCINATE;	;pmid	762086
chebi:78905				ascr#14		C[C@H](CCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	(7R)-7-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]octanoic acid	7R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-octanoic acid	290.35260	HRHMWTOQBKRTTG-CYRBOEJBSA-N	InChI=1S/C14H26O6/c1-9(6-4-3-5-7-13(17)18)19-14-12(16)8-11(15)10(2)20-14/h9-12,14-16H,3-8H2,1-2H3,(H,17,18)/t9-,10+,11-,12-,14-/m1/s1	C14H26O6		chebi:25384		cas	1355681-47-8;	;smid	ascr%2314%0D;	;pmid	23213209	23920482	22239548	22503501;	;formula	C14H26O6;	;reaxys	22233391
chebi:93470				N-[3-chloro-4-(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)phenyl]-2-pyridinecarboxamide		InChI=1S/C21H20ClN3O3/c22-15-12-14(24-19(27)16-6-2-5-11-23-16)7-8-17(15)25-18(26)13-21(20(25)28)9-3-1-4-10-21/h2,5-8,11-12H,1,3-4,9-10,13H2,(H,24,27)	YNDMAMUBWKKHPW-UHFFFAOYSA-N	C1CCC2(CC1)CC(=O)N(C2=O)C3=C(C=C(C=C3)NC(=O)C4=CC=CC=N4)Cl	C21H20ClN3O3	397.856				lincs	LSM-3884;	;formula	C21H20ClN3O3
chebi:129406				[(1S,2aS,8bS)-4-(3-methylphenyl)sulfonyl-2-(4-oxanylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		C24H30N2O4S	YBPZQQJGQWVWGL-SMIHKQSGSA-N	CC1=CC(=CC=C1)S(=O)(=O)N2C[C@@H]3[C@@H]([C@H](N3CC4CCOCC4)CO)C5=CC=CC=C52	InChI=1S/C24H30N2O4S/c1-17-5-4-6-19(13-17)31(28,29)26-15-22-24(20-7-2-3-8-21(20)26)23(16-27)25(22)14-18-9-11-30-12-10-18/h2-8,13,18,22-24,27H,9-12,14-16H2,1H3/t22-,23-,24+/m1/s1	442.573				lincs	LSM-40957;	;formula	C24H30N2O4S
chebi:93563				3-[1-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-2-indolyl]-2,2-dimethylpropanoic acid		JLPYLHLUHJOPNL-UHFFFAOYSA-N	CC1=C(N(C2=C1C=C(C=C2)F)CC3=CC=C(C=C3)Cl)CC(C)(C)C(=O)O	C21H21ClFNO2	InChI=1S/C21H21ClFNO2/c1-13-17-10-16(23)8-9-18(17)24(12-14-4-6-15(22)7-5-14)19(13)11-21(2,3)20(25)26/h4-10H,11-12H2,1-3H3,(H,25,26)	373.849				lincs	LSM-4003;	;formula	C21H21ClFNO2
chebi:3883				Coriariin A		BGZMXYWCTRIUII-YLVKXZTISA-N	Coriariin A	C82H58O52	InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(16-122-76(117)23-11-37(92)54(102)59(107)45(23)47-25(78(119)127-65)13-39(94)56(104)61(47)109)125-81(69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)133-75(116)22-9-36(91)53(101)42(10-22)124-64-27(15-41(96)58(106)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)17-123-77(118)24-12-38(93)55(103)60(108)46(24)48-26(79(120)128-66)14-40(95)57(105)62(48)110/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1	Oc1cc(cc(O)c1O)C(=O)O[C@H]1[C@H](OC(=O)c2cc(O)c(O)c(Oc3c(O)c(O)c(O)cc3C(=O)O[C@@H]3O[C@@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(O)c(O)c(O)cc5C(=O)O[C@H]4[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1	1875.310				cas	89871-78-3;	;kegg	C10218;	;knapsack	C00002914;	;formula	C82H58O52
chebi:65662				2-O-E-p-coumaroyl alphitolic acid		(2alpha,3beta)-3-hydroxy-2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}lup-20(29)-en-28-oic acid	CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)\\C=C\\c6ccc(O)cc6)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O	InChI=1S/C39H54O6/c1-23(2)26-16-19-39(34(43)44)21-20-37(6)27(32(26)39)13-14-30-36(5)22-28(33(42)35(3,4)29(36)17-18-38(30,37)7)45-31(41)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40,42H,1,13-14,16-22H2,2-7H3,(H,43,44)/b15-10+/t26-,27+,28+,29-,30+,32+,33-,36-,37+,38+,39-/m0/s1	618.84250	LCHMSLHVXVQJDG-GLDUGTPFSA-N	C39H54O6		chebi:35868	chebi:36087		pmid	16595959;	;formula	C39H54O6;	;reaxys	10410488
chebi:89234				3b-Hydroxy-5-cholenoic acid		3beta-Hydroxy-5-cholenic acid	3b-Hydroxychol-5-en-24-ic acid	3b-Hydroxychol-5-enoate	C24H38O3	Cholenic acid	374.558	3beta-Hydroxychol-5-en-24-oic acid	3b-Hydroxychol-5-en-24-oate	3beta-Hydroxy-chol-5-en-24-oic acid	3b-Hydroxy-5-cholenoate	3b-Hydroxy-chol-5-en-24-oate	Cholenate	3b-Hydroxychol-5-enoic acid	D5-Cholenate	3b-Hydroxycholenoate	3beta-Hydroxy-delta5-cholenic acid	3b-Hydroxy-chol-5-en-24-oic acid	3b-Hydroxychol-5-en-24-oic acid	3b-Hydroxychol-5-en-24-ate	3beta-Hydroxychol-5-en-24-oate	HIAJCGFYHIANNA-QIZZZRFXSA-N	3b-Hydroxycholenoic acid	InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27)/t15-,17+,18+,19-,20+,21+,23+,24-/m1/s1	3beta-Hydroxy-5-cholenoate	[C@@H]1(CC[C@@]2([C@]3(CC[C@@]4([C@H](CC[C@]4([C@@]3(CC=C2C1)[H])[H])[C@@H](CCC(=O)O)C)C)[H])C)O	3beta-Hydroxy-chol-5-en-24-oate	D5-Cholenic acid	3beta-Hydroxy-5-cholenoic acid	(4R)-4-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]pentanoic acid				cas	5255-17-4;	;hmdb	HMDB00308;	;pmid	3794931	5567561	3987031	24023812	10203155	12829005;	;formula	C24H38O3
chebi:53042				undecaprenyl diphosphate		C55H92O7P2	NTXGVHCCXVHYCL-UHFFFAOYSA-N	InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)	927.26230	[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C	3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl trihydrogen diphosphate		chebi:37531	chebi:27193		beilstein	2407845;	;formula	C55H92O7P2
chebi:108864				(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		VAKWQMKHOINUIK-LJKQEARRSA-N	483.601	C27H37N3O5	InChI=1S/C27H37N3O5/c1-18-13-30(19(2)16-31)27(32)12-21-11-22(28(3)4)7-9-23(21)35-26(18)15-29(5)14-20-6-8-24-25(10-20)34-17-33-24/h6-11,18-19,26,31H,12-17H2,1-5H3/t18-,19-,26-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO				lincs	LSM-20263;	;formula	C27H37N3O5
chebi:101904				2-[(2S,4aS,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-phenylphenyl)methyl]acetamide		IPBHQWGLWRAHKP-MPYJOUPCSA-N	563.667	InChI=1S/C30H33N3O6S/c1-33-26-14-13-24(17-29(34)31-18-20-8-10-22(11-9-20)21-6-4-3-5-7-21)39-28(26)19-38-27-15-12-23(32-40(2,36)37)16-25(27)30(33)35/h3-12,15-16,24,26,28,32H,13-14,17-19H2,1-2H3,(H,31,34)/t24-,26-,28-/m0/s1	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	C30H33N3O6S				lincs	LSM-13265;	;formula	C30H33N3O6S
chebi:66858				phosphatidylcholine 36:0		C44H88NO8P	790.14518	phosphatidylcholine(36:0)	PC(36:0)	PC 36:0	GPCho(36:0)		chebi:57643		formula	C44H88NO8P
chebi:21549				N-acetyl-L-glutamate(1-)		(2S)-2-(acetylammonio)pentanedioate	CC(=O)[NH2+][C@@H](CCC([O-])=O)C([O-])=O	RFMMMVDNIPUKGG-YFKPBYRVSA-M	188.15804	C7H10NO5	InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-1/t5-/m0/s1		chebi:59874		formula	C7H10NO5
chebi:114192				2-[(4-hydroxyphenyl)methyl]propanedinitrile		C1=CC(=CC=C1CC(C#N)C#N)O	PDRLQWJJFLVIRC-UHFFFAOYSA-N	172.184	C10H8N2O	InChI=1S/C10H8N2O/c11-6-9(7-12)5-8-1-3-10(13)4-2-8/h1-4,9,13H,5H2				lincs	LSM-25641;	;formula	C10H8N2O
chebi:122509				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		YAZRVZYRDGQLIX-RHGYRFJNSA-N	InChI=1S/C27H34N4O5/c1-17-14-31(26(33)20-9-11-28-12-10-20)18(2)16-36-23-13-21(29-25(32)19-5-6-19)7-8-22(23)27(34)30(3)15-24(17)35-4/h7-13,17-19,24H,5-6,14-16H2,1-4H3,(H,29,32)/t17-,18+,24-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=NC=C4	C27H34N4O5	494.584		chebi:24995		lincs	LSM-33952;	;formula	C27H34N4O5
chebi:127185				(6S,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		C22H28N2O4S	CS(=O)(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4	ZSUKBHXIWPHONU-SJBKTWHCSA-N	416.536	InChI=1S/C22H28N2O4S/c1-29(27,28)23-13-19-22(20(15-25)24(19)21(26)14-23)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,13-15H2,1H3/t19-,20-,22+/m1/s1				lincs	LSM-38745;	;formula	C22H28N2O4S
chebi:127567				(6R,7R,8R)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		CCCNC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)F	SWSDLRUKDZMMNR-JAXLGGSGSA-N	C23H26FN3O3	InChI=1S/C23H26FN3O3/c1-2-11-25-23(30)26-12-19-22(20(14-28)27(19)21(29)13-26)17-5-3-15(4-6-17)16-7-9-18(24)10-8-16/h3-10,19-20,22,28H,2,11-14H2,1H3,(H,25,30)/t19-,20-,22+/m0/s1	411.470				lincs	LSM-39124;	;formula	C23H26FN3O3
chebi:45478		chebi:45476	chebi:30822		ricinelaidic acid		InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+/t17-/m1/s1	(E,R)-12-hydroxyoctadec-9-enoic acid	(R)-ricinelaidic acid	C18H34O3	CCCCCC[C@@H](O)C\\C=C\\CCCCCCCC(O)=O	(R)-Ricinelaidinsaeure	12-hydroxyelaidic acid	rechtsdrehende trans-12-Hydroxy-9-octadecensaeure	(9E,12R)-12-hydroxyoctadec-9-enoic acid	298.46076	D-12-Hydroxy-octadec-9t-ensaeure	12-OH 9t-18:1	WBHHMMIMDMUBKC-XLNAKTSKSA-N	(trans,R)-12-hydroxyoctadec-9-enoic acid		chebi:15904	chebi:59202	chebi:131869		pdbechem	RCL;	;formula	298.46076	C18H34O3;	;lipid_maps_instance	LMFA01050304;	;beilstein	1727812;	;reaxys	1727812;	;pmid	8129750
chebi:93939				2-[3-(1H-1,2,4-triazol-5-ylthio)propyl]benzo[de]isoquinoline-1,3-dione		C17H14N4O2S	ACUPQPGUHKDMKN-UHFFFAOYSA-N	C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCSC4=NC=NN4	338.385	InChI=1S/C17H14N4O2S/c22-15-12-6-1-4-11-5-2-7-13(14(11)12)16(23)21(15)8-3-9-24-17-18-10-19-20-17/h1-2,4-7,10H,3,8-9H2,(H,18,19,20)				lincs	LSM-4518;	;formula	C17H14N4O2S
chebi:90208				lissamine fast yellow(2-)		C16H10Cl2N4O7S2	InChI=1S/C16H12Cl2N4O7S2/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29/h2-7,23H,1H3,(H,24,25,26)(H,27,28,29)/p-2	SWTAMHBAAIVEKW-UHFFFAOYSA-L	505.312	2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazol-1-yl}benzene-1-sulfonate	lissamine fast yellow dianion	C1=C(C(=CC(=C1N2N=C(C(=C2O)N=NC=3C=CC(=CC3)S([O-])(=O)=O)C)Cl)S([O-])(=O)=O)Cl		chebi:33554		reaxys	8171654;	;formula	C16H10Cl2N4O7S2
chebi:31578				ethylestrenol		Orgaboral	C20H32O	Duraboral	17alpha-ethylestr-4-en-17beta-ol	CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@]12C	InChI=1S/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h6,15-18,21H,3-5,7-13H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1	19-nor-17alpha-pregn-4-en-17beta-ol	Orabolin	288.46750	ethylnandrol	Durabolin-O	Maxibalin	AOXRBFRFYPMWLR-XGXHKTLJSA-N	ethylestrenol	Maxibolin	etilestrenol	Neodurabolin	17beta-hydroxy-17alpha-ethyl-19-nor-4-androstene	ethylestrenolum	Orgabolin	17alpha-ethyl-17beta-hydroxy-4-estrene	(17alpha)-19-norpregn-4-en-17-ol		chebi:26878		wikipedia	Ethylestrenol;	;kegg	D01414;	;formula	C20H32O;	;drugbank	DB01493;	;cas	965-90-2;	;patent	US2878267;	;reaxys	3140841;	;pmid	14482850	7233967	10406207	637620	14001307	3865482	7193965	7233968
chebi:74517				propionyl adenylate		CCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	5'-O-propanoyladenosine	HHBDDEZLXDKDHK-ZRFIDHNTSA-N	InChI=1S/C13H17N5O5/c1-2-7(19)22-3-6-9(20)10(21)13(23-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H2,14,15,16)/t6-,9-,10-,13-/m1/s1	C13H17N5O5	323.30460		chebi:22260		reaxys	55627;	;formula	C13H17N5O5
chebi:31621				Flunarizine hydrochloride		Flunarizine hydrochloride	C26H26F2N2.2HCl				cas	30484-77-6;	;kegg	D01303;	;formula	C26H26F2N2.2HCl
chebi:62604				4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid		InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)	C12H8O4S	4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid	CSURGFUIIZATMZ-UHFFFAOYSA-N	248.25500	[H]C(=CC(=O)C(O)=O)c1sc2ccccc2c1O		chebi:35910		reaxys	1380308;	;formula	C12H8O4S
chebi:41611				3-thiaoctanoyl-CoA		911.76900	CCCCCSCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-THIAOCTANOYL-COENZYME A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(pentylsulfany)acetyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	InChI=1S/C28H48N7O17P3S2/c1-4-5-6-10-56-13-19(37)57-11-9-30-18(36)7-8-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1	JMFXDZKFFYUOAN-SVHODSNWSA-N	C28H48N7O17P3S2		chebi:61907		drugbank	DB03415;	;pdbechem	CS8;	;pmid	12966080;	;formula	C28H48N7O17P3S2
chebi:69470				purpurquinone B		C21H20O10	C\\C=C\\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(O)cc(O)c(O)c3C)C(=O)[C@@]2(O)[C@@H](O)O1	InChI=1S/C21H20O10/c1-4-5-11-6-10-7-14(24)20(3,18(27)21(10,29)19(28)30-11)31-17(26)15-9(2)16(25)13(23)8-12(15)22/h4-8,19,22-23,25,28-29H,1-3H3/b5-4+/t19-,20+,21+/m0/s1	(1S,7R,8aS)-1,8a-dihydroxy-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-6,7,8,8a-tetrahydro-1H-isochromen-7-yl 3,4,6-trihydroxy-2-methylbenzoate	PLTDHXZQZPWZBC-QWOQCBQGSA-N	432.37750		chebi:36054	chebi:51689		reaxys	21878453;	;formula	C21H20O10;	;pmid	21879714
chebi:57545				2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate luteolin-7-olate(1-)		luteolin-7-olate anion	IQPNAANSBPBGFQ-UHFFFAOYSA-M	2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate	InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H/p-1	C15H9O6	Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc([O-])cc2o1	285.22840	luteolin				metacyc	5734-TETRAHYDROXYFLAVONE;	;formula	C15H9O6
chebi:111923				N-[(4S,7S,8R)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C	495.634	InChI=1S/C24H37N3O6S/c1-6-34(30,31)25-19-10-11-21-20(12-19)24(29)26(4)14-22(32-5)16(2)13-27(17(3)15-33-21)23(28)18-8-7-9-18/h10-12,16-18,22,25H,6-9,13-15H2,1-5H3/t16-,17-,22-/m0/s1	C24H37N3O6S	KQYPWNZZGCEQSB-HOIFWPIMSA-N		chebi:24995		lincs	LSM-23336;	;formula	C24H37N3O6S
chebi:69605				clethroidoside E		(3beta,16alpha)-16-hydroxy-13,28-epoxyoleanan-3-yl 6-O-acetyl-beta-D-glucopyranosyl-(1->2)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside	3-O-beta-D-6-acetylglucopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl-13beta,28-epoxy-3beta,16alpha-dihydroxyoleanane	KEJKWEZYXBTIOG-AAALSCGBSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]47)[C@H](O)C[C@@]56C)C3(C)C)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	C55H90O22	1103.28990	InChI=1S/C55H90O22/c1-24-34(59)38(63)41(66)45(71-24)77-44-40(65)35(60)26(20-56)72-48(44)74-28-22-69-47(43(37(28)62)76-46-42(67)39(64)36(61)27(73-46)21-68-25(2)57)75-33-12-13-51(7)29(50(33,5)6)10-14-52(8)30(51)11-15-55-31-18-49(3,4)16-17-54(31,23-70-55)32(58)19-53(52,55)9/h24,26-48,56,58-67H,10-23H2,1-9H3/t24-,26+,27+,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38+,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,51-,52+,53-,54+,55-/m0/s1		chebi:35681	chebi:47622	chebi:37407		pmid	21928797;	;formula	C55H90O22;	;reaxys	22007806
chebi:101059				LSM-12432		InChI=1S/C24H20F2N4O5/c25-13-3-5-16(26)17(8-13)28-24(35)30-19-10-29-18(21(30)20(23(33)34)15(19)11-31)6-4-14(22(29)32)12-2-1-7-27-9-12/h1-9,15,19-21,31H,10-11H2,(H,28,35)(H,33,34)/t15-,19-,20+,21+/m0/s1	VFFJPMQBAVMOHZ-JWOSDPRPSA-N	C1[C@H]2[C@@H]([C@H]([C@H](N2C(=O)NC3=C(C=CC(=C3)F)F)C4=CC=C(C(=O)N41)C5=CN=CC=C5)C(=O)O)CO	C24H20F2N4O5	482.437				lincs	LSM-12432;	;formula	C24H20F2N4O5
chebi:43074				(3S)-3-hydroxy-3-methylglutaryl-CoA(5-)		3-HYDROXY-3-METHYLGLUTARYL-COENZYME A	CABVTRNMFUVUDM-VRHQGPGLSA-I	C[C@](O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t14-,19-,20-,21+,25-,27+/m1/s1	906.62000	(S)-3-hydroxy-3-methylglutaryl-CoA	C27H39N7O20P3S		chebi:29067		pdbechem	HMG;	;metacyc	3-HYDROXY-3-METHYL-GLUTARYL-COA;	;formula	C27H39N7O20P3S
chebi:66684				massadine(2+)		830.12200	[H][C@]12NC(=[NH2+])N[C@@]1(O)[C@@]1([H])[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H](O)[C@@]11NC(=[NH2+])N[C@@]1([H])O2	C22H26Br4N10O5	MJHZRZBAUGHJOJ-RVJSRHHYSA-P	InChI=1S/C22H24Br4N10O5/c23-7-1-9(31-13(7)25)15(38)29-3-5-6(4-30-16(39)10-2-8(24)14(26)32-10)12(37)21-11(5)22(40)18(34-20(28)36-22)41-17(21)33-19(27)35-21/h1-2,5-6,11-12,17-18,31-32,37,40H,3-4H2,(H,29,38)(H,30,39)(H3,27,33,35)(H3,28,34,36)/p+2/t5-,6-,11+,12+,17+,18-,21+,22-/m1/s1		chebi:60251		pmid	12816422;	;formula	C22H26Br4N10O5
chebi:105232				4,5-diphenyl-1,5-dihydroimidazol-2-one		236.269	UXKWMBYYIUTXCY-UHFFFAOYSA-N	C1=CC=C(C=C1)C2C(=NC(=O)N2)C3=CC=CC=C3	InChI=1S/C15H12N2O/c18-15-16-13(11-7-3-1-4-8-11)14(17-15)12-9-5-2-6-10-12/h1-10,13H,(H,16,18)	C15H12N2O				lincs	LSM-16595;	;formula	C15H12N2O
chebi:99095				2-[(2S,5R,6S)-5-[[(cyclohexylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(2-methoxyethyl)acetamide		COCCNC(=O)C[C@@H]1CC[C@H]([C@H](O1)CO)NC(=O)NC2CCCCC2	371.472	LJTZBZLXVQJQJX-ARFHVFGLSA-N	C18H33N3O5	InChI=1S/C18H33N3O5/c1-25-10-9-19-17(23)11-14-7-8-15(16(12-22)26-14)21-18(24)20-13-5-3-2-4-6-13/h13-16,22H,2-12H2,1H3,(H,19,23)(H2,20,21,24)/t14-,15+,16+/m0/s1				lincs	LSM-10474;	;formula	C18H33N3O5
chebi:89967				PC(P-18:0/18:4(6Z,9Z,12Z,15Z))		1-(1-Enyl-stearoyl)-2-stearidonoyl-sn-glycero-3-phosphocholine	GPCho(36:4)	PC(18:0/18:4n3)	Phosphatidylcholine(18:0/18:4n3)	PC(36:4)	Lecithin	trimethyl(2-{[(2R)-3-[(1Z)-octadec-1-en-1-yloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)azanium	Phosphatidylcholine(18:0/18:4)	Phosphatidylcholine(18:0/18:4w3)	GPCho(18:0/18:4)	766.084	PC aa C36:4	GPCho(18:0/18:4n3)	C44H80NO7P	GPCho(18:0/18:4w3)	InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,36,39,43H,6-8,10,12-14,16,18-20,22,24-26,28,30-35,37-38,40-42H2,1-5H3/b11-9-,17-15-,23-21-,29-27-,39-36-/t43-/m1/s1	PC(18:0/18:4)	KDEGUFHTTWTTCT-XMVXZYCSSA-N	PC(18:0/18:4w3)	Phosphatidylcholine(36:4)	C([C@@](CO/C=C\\CCCCCCCCCCCCCCCC)(OC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C		chebi:36313		hmdb	HMDB11247;	;pmid	24023812;	;formula	C44H80NO7P
chebi:119046				N-[(2S,3R,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide		MINIXHYBIVPWCS-YXJHDRRASA-N	C20H23FN4O4	InChI=1S/C20H23FN4O4/c21-15-4-2-1-3-13(15)10-24-19(27)9-14-5-6-16(18(12-26)29-14)25-20(28)17-11-22-7-8-23-17/h1-4,7-8,11,14,16,18,26H,5-6,9-10,12H2,(H,24,27)(H,25,28)/t14-,16+,18+/m0/s1	C1C[C@H]([C@H](O[C@@H]1CC(=O)NCC2=CC=CC=C2F)CO)NC(=O)C3=NC=CN=C3	402.420				lincs	LSM-30495;	;formula	C20H23FN4O4
chebi:36155				4-amino-2-oxohepta-3,5-dienedioate				chebi:36154		
chebi:101774				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-methoxyacetamide		InChI=1S/C21H28N2O7/c1-27-12-19(25)22-13-2-3-17-15(8-13)16-9-14(29-18(11-24)21(16)30-17)10-20(26)23-4-6-28-7-5-23/h2-3,8,14,16,18,21,24H,4-7,9-12H2,1H3,(H,22,25)/t14-,16-,18-,21+/m0/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)N4CCOCC4	420.457	YLZXNIXKCHRFQK-YZZRYBLGSA-N	C21H28N2O7				lincs	LSM-13136;	;formula	C21H28N2O7
chebi:24789				indanones		indanones		chebi:3992		formula	
chebi:16446		chebi:7163	chebi:21573	chebi:12443	chebi:12542	chebi:42925		N-acetyl-alpha-D-glucosamine 1-phosphate		2-(ACETYLAMINO)-2-DEOXY-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE	N-acetyl-alpha-D-glucosamine 1-phosphate	301.18774	alpha-GlcNAc-1-P	FZLJPEPAYPUMMR-FMDGEEDCSA-N	2-N-acetylglucosamine 1-phosphate	N-Acetyl-alpha-D-glucosamine 1-phosphate	2-acetamido-2-deoxy-alpha-D-glucopyranose 1-(dihydrogen phosphate)	1-(N-acetyl-alpha-D-glucosamine) phosphate	C8H16NO9P	InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1	GlcNAc1alpha-phosphate	N-acetylglucosamine-1-phosphate	N-acetyl-alpha-D-glucosamine 1-(dihydrogen phosphate)	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O	alpha-GlcNAc-(1->O)PO3H2	2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucopyranose		chebi:7125		pdbechem	GN1;	;kegg	C04501;	;hmdb	HMDB01367;	;formula	C8H16NO9P;	;beilstein	39843;	;pmid	18048019	12626405;	;reaxys	39843
chebi:106495				(5R,6R,9R)-14-(benzenesulfonamido)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	VGEAOMRMXWKHAS-FHAGJXEFSA-N	546.681	C27H38N4O6S	InChI=1S/C27H38N4O6S/c1-18(2)28-27(33)31-15-19(3)25(36-6)16-30(5)26(32)23-13-12-21(14-24(23)37-17-20(31)4)29-38(34,35)22-10-8-7-9-11-22/h7-14,18-20,25,29H,15-17H2,1-6H3,(H,28,33)/t19-,20-,25+/m1/s1		chebi:24995		lincs	LSM-17853;	;formula	C27H38N4O6S
chebi:123945				N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C30H45N3O6S/c1-22-19-33(23(2)21-34)30(35)27-18-25(31(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-32(6)40(36,37)26-13-8-7-9-14-26/h7-9,13-16,18,22-24,29,34H,10-12,17,19-21H2,1-6H3/t22-,23-,24-,29-/m1/s1	C30H45N3O6S	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3	575.762	GPFIDTWNGXWRJK-RWJVBYDYSA-N		chebi:24995		lincs	LSM-35387;	;formula	C30H45N3O6S
chebi:60237				Ac-Asp-N(6)-[(2E)-3-(3-nitrophenyl)prop-2-enoyl]-KATIGFEVQEE		C70H99N15O27	MZFSBOSHYSEBHY-OSOMGTRNSA-N	1582.61940	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\\C=C\\c1cccc(c1)[N+]([O-])=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	N-acetyl-L-alpha-aspartyl-N(6)-[(2E)-3-(3-nitrophenyl)prop-2-enoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid	Ac-Asp-N(6)-[(2E)-3-(3-nitrophenyl)prop-2-enoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	InChI=1S/C70H99N15O27/c1-8-36(4)58(83-69(108)59(38(6)86)84-60(99)37(5)74-61(100)43(77-66(105)49(33-56(97)98)75-39(7)87)19-12-13-30-72-51(89)26-20-41-17-14-18-42(31-41)85(111)112)67(106)73-34-52(90)76-48(32-40-15-10-9-11-16-40)65(104)79-46(23-28-54(93)94)64(103)82-57(35(2)3)68(107)80-44(21-25-50(71)88)62(101)78-45(22-27-53(91)92)63(102)81-47(70(109)110)24-29-55(95)96/h9-11,14-18,20,26,31,35-38,43-49,57-59,86H,8,12-13,19,21-25,27-30,32-34H2,1-7H3,(H2,71,88)(H,72,89)(H,73,106)(H,74,100)(H,75,87)(H,76,90)(H,77,105)(H,78,101)(H,79,104)(H,80,107)(H,81,102)(H,82,103)(H,83,108)(H,84,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,109,110)/b26-20+/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1		chebi:15841	chebi:46895		pmid	11509645;	;formula	C70H99N15O27
chebi:58694				D-tagatofuranose 1,6-bisphosphate(4-)		RNBGYGVWRKECFJ-OEXCPVAWSA-J	336.08390	D-tagatofuranose 1,6-bis(phosphate)	C6H10O12P2	1,6-di-O-phosphonato-D-tagatofuranose	O[C@@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O	InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4+,5+,6?/m1/s1	D-tagatofuranose 1,6-bisphosphate				beilstein	6182446;	;formula	C6H10O12P2
chebi:103960				4-[[[3-(1-azepanylsulfonyl)-4-chlorophenyl]-oxomethyl]amino]benzoic acid 2-(diethylamino)ethyl ester		IXBZKSGTYRHANP-UHFFFAOYSA-N	536.085	C26H34ClN3O5S	CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCCCCC3	InChI=1S/C26H34ClN3O5S/c1-3-29(4-2)17-18-35-26(32)20-9-12-22(13-10-20)28-25(31)21-11-14-23(27)24(19-21)36(33,34)30-15-7-5-6-8-16-30/h9-14,19H,3-8,15-18H2,1-2H3,(H,28,31)		chebi:22702		lincs	LSM-15313;	;formula	C26H34ClN3O5S
chebi:127855				(3-fluorophenyl)-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CCN(CC4)C(=O)C5=CC(=CC=C5)F)CO	IEQPVKMPJUEQKV-FQEVSTJZSA-N	437.507	InChI=1S/C25H28FN3O3/c1-28-21-13-18(32-2)6-7-19(21)22-23(28)20(14-30)27-15-25(22)8-10-29(11-9-25)24(31)16-4-3-5-17(26)12-16/h3-7,12-13,20,27,30H,8-11,14-15H2,1-2H3/t20-/m0/s1	C25H28FN3O3				lincs	LSM-39411;	;formula	C25H28FN3O3
chebi:55329				16-hydroxypalmitate		271.41610	InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)/p-1	UGAGPNKCDRTDHP-UHFFFAOYSA-M	OCCCCCCCCCCCCCCCC([O-])=O	C16H31O3	16-hydroxyhexadecanoate		chebi:76307		beilstein	7346679;	;reaxys	7346679;	;formula	C16H31O3
chebi:106249				N-[[(2R,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		C18H26BrN3O5	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)COC)Br)[C@H](C)CO	SBYAEQQHLNEWQQ-JMSVASOKSA-N	444.320	InChI=1S/C18H26BrN3O5/c1-11-7-22(12(2)9-23)18(25)14-5-13(19)6-20-17(14)27-15(11)8-21(3)16(24)10-26-4/h5-6,11-12,15,23H,7-10H2,1-4H3/t11-,12-,15+/m1/s1		chebi:35618		lincs	LSM-17610;	;formula	C18H26BrN3O5
chebi:122304				N-[2-[(2S,5S,6S)-5-[[cyclohexyl(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-fluorobenzamide		C1CCC(CC1)C(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)C3=CC=C(C=C3)F	406.492	UXWKWPDPCRHNPI-SLFFLAALSA-N	InChI=1S/C22H31FN2O4/c23-17-8-6-16(7-9-17)21(27)24-13-12-18-10-11-19(20(14-26)29-18)25-22(28)15-4-2-1-3-5-15/h6-9,15,18-20,26H,1-5,10-14H2,(H,24,27)(H,25,28)/t18-,19-,20+/m0/s1	C22H31FN2O4				lincs	LSM-33747;	;formula	C22H31FN2O4
chebi:28845		chebi:20848	chebi:2350		ADP-alpha-D-mannose		589.34192	WFPZSXYXPSUOPY-RYRBFGMPSA-N	adenosine 5'-[3-(alpha-D-mannopyranosyl) dihydrogen diphosphate]	ADPmannose	InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12+,15-,16-/m1/s1	Adenosine diphosphate-mannose	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	C16H25N5O15P2	APD-D-mannose				beilstein	1207860;	;kegg	C06192;	;hmdb	HMDB06369;	;reaxys	1207860;	;formula	C16H25N5O15P2
chebi:17431		chebi:2514	chebi:18576	chebi:13747	chebi:40556		agmatine		(4-Aminobutyl) guanidine	130.19162	InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)	Agmatine	C5H14N4	1-(4-aminobutyl)guanidine	NCCCCNC(N)=N	(4-aminobutyl)guanidine	N-(4-aminobutyl)guanidine	QYPPJABKJHAVHS-UHFFFAOYSA-N				cas	306-60-5;	;kegg	C00179;	;knapsack	C00001400;	;formula	C5H14N4
chebi:102263				(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		InChI=1S/C31H33N5O3S/c1-31(2,3)40(39)36-20-25-18-26(30(38)34-19-21-7-12-32-13-8-21)35-29(28(25)27(36)11-16-37)24-6-4-5-23(17-24)22-9-14-33-15-10-22/h4-10,12-15,17-18,27,37H,11,16,19-20H2,1-3H3,(H,34,38)/t27-,40-/m0/s1	555.693	C31H33N5O3S	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=NC=C4)C(=O)NCC5=CC=NC=C5	VKWMOKPZZRMWDJ-PDBZVODSSA-N				lincs	LSM-13617;	;formula	C31H33N5O3S
chebi:27640		chebi:24494	chebi:5657		hentriacontan-1-ol		n-hentriacontanol	Myricylalkohol	ROOBHHSRWJOKSH-UHFFFAOYSA-N	Hentriacontan-1-ol	C31H64O	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	Melissylalkohol	1-Hentriacontanol	452.83926	Myrizylalkohol	hentriacontan-1-ol	InChI=1S/C31H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32/h32H,2-31H2,1H3		chebi:15734		beilstein	1793055;	;kegg	C08378;	;gmelin	416298;	;formula	C31H64O;	;cas	544-86-5;	;knapsack	C00001252
chebi:30786				dimethylmercury		Dimethyl mercury	C[Hg]C	InChI=1S/2CH3.Hg/h2*1H3;	230.65904	[HgMe2]	dimethylmercury	C2H6Hg	ATZBPOVXVPIOMR-UHFFFAOYSA-N		chebi:25322		cas	593-74-8;	;beilstein	3600205;	;gmelin	25889;	;formula	C2H6Hg;	;molbase	298
chebi:113942				(2S)-2-[(4S,5R)-8-(3-methoxyprop-1-ynyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		LUVAADAAXLMVKF-MPGHIAIKSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@H]1CNC)[C@@H](C)CO	C19H28N2O5S	InChI=1S/C19H28N2O5S/c1-14-12-21(15(2)13-22)27(23,24)19-8-7-16(6-5-9-25-4)10-17(19)26-18(14)11-20-3/h7-8,10,14-15,18,20,22H,9,11-13H2,1-4H3/t14-,15-,18-/m0/s1	396.503		chebi:35618		lincs	LSM-25374;	;formula	C19H28N2O5S
chebi:97967				2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-thiazol-2-yl)acetamide		C14H21N3O4S	InChI=1S/C14H21N3O4S/c18-9-6-16-11-2-1-10(21-12(11)8-20-7-9)5-13(19)17-14-15-3-4-22-14/h3-4,9-12,16,18H,1-2,5-8H2,(H,15,17,19)/t9-,10-,11+,12-/m0/s1	327.401	LPUMVFGYOYFXDR-YFKTTZPYSA-N	C1C[C@@H]2[C@H](COC[C@H](CN2)O)O[C@@H]1CC(=O)NC3=NC=CS3				lincs	LSM-9346;	;formula	C14H21N3O4S
chebi:117327				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		442.430	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC(F)(F)F	InChI=1S/C21H25F3N2O5/c22-21(23,24)10-25-18(28)8-13-7-15-14-6-12(26-19(29)5-11-1-2-11)3-4-16(14)31-20(15)17(9-27)30-13/h3-4,6,11,13,15,17,20,27H,1-2,5,7-10H2,(H,25,28)(H,26,29)/t13-,15-,17-,20+/m0/s1	C21H25F3N2O5	PIWWRJKYNWMMLJ-NUADTHGBSA-N				lincs	LSM-28776;	;formula	C21H25F3N2O5
chebi:118395				2-[(2R,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]-N-(2-pyridin-4-ylethyl)acetamide		C1C[C@@H]([C@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	451.514	C21H26FN3O5S	InChI=1S/C21H26FN3O5S/c22-16-1-4-18(5-2-16)31(28,29)25-19-6-3-17(30-20(19)14-26)13-21(27)24-12-9-15-7-10-23-11-8-15/h1-2,4-5,7-8,10-11,17,19-20,25-26H,3,6,9,12-14H2,(H,24,27)/t17-,19+,20-/m1/s1	DSHMBJFFZMCEDJ-YZGWKJHDSA-N				lincs	LSM-29844;	;formula	C21H26FN3O5S
chebi:75972				(R)-2-hydroxypalmitic acid		(R)-2OH PA	272.42350	JGHSBPIZNUXPLA-OAHLLOKOSA-N	InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m1/s1	(2R)-2-hydroxyhexadecanoic acid	CCCCCCCCCCCCCC[C@@H](O)C(O)=O	C16H32O3	(R)-2-hydroxyhexadecanoic acid		chebi:65101		hmdb	HMDB31057;	;formula	C16H32O3;	;lipid_maps_instance	LMFA01050423;	;cas	16452-51-0;	;reaxys	1726514;	;metacyc	CPD-14716
chebi:42359				(3R)-3-(fluoromethyl)-7-(thiomorpholin-4-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline		330.44334	(3R)-3-(fluoromethyl)-7-(thiomorpholin-4-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline	C14H19FN2O2S2	(3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE	[H]N1C([H])([H])c2c([H])c(c([H])c([H])c2C([H])([H])[C@]1([H])C([H])([H])F)S(=O)(=O)N1C([H])([H])C([H])([H])SC([H])([H])C1([H])[H]	InChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/t13-/m1/s1	SBUKSNPHYWXCDG-CYBMUJFWSA-N		chebi:35358		pdbechem	F21;	;formula	C14H19FN2O2S2
chebi:36549				tetrahedrane		52.07456	tricyclo[1.1.0.0(2,4)]butane	FJGIHZCEZAZPSP-UHFFFAOYSA-N	C4H4	C12C3C1C23	InChI=1S/C4H4/c1-2-3(1)4(1)2/h1-4H				beilstein	2035811;	;formula	C4H4
chebi:18016		chebi:19823	chebi:11670	chebi:1320		3',4',5-trihydroxy-3,6,7-trimethoxyflavone		2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxy-4H-chromen-4-one	360.31484	quercetagetin 3,6,7-trimethyl ether	InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3	COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC	Chrysosplenol D	BYWLLSQTJBXAPV-UHFFFAOYSA-N	3',4',5-Trihydroxy-3,6,7-trimethoxyflavone	C18H16O8		chebi:27124		kegg	C04552;	;formula	C18H16O8;	;lipid_maps_instance	LMPK12112998;	;reaxys	350587;	;knapsack	C00004692;	;pmid	21469236	11141110	18855445
chebi:95284				1-[(2R,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO	PEHWLDDZWQGNOT-DVHCVUMVSA-N	InChI=1S/C30H33F3N4O6S/c1-19-16-37(20(2)18-38)28(39)25-15-23(35-29(40)34-22-11-9-21(10-12-22)30(31,32)33)13-14-26(25)43-27(19)17-36(3)44(41,42)24-7-5-4-6-8-24/h4-15,19-20,27,38H,16-18H2,1-3H3,(H2,34,35,40)/t19-,20-,27+/m1/s1	634.669	C30H33F3N4O6S		chebi:35358		lincs	LSM-6619;	;formula	C30H33F3N4O6S
chebi:37273				cis-11-tetradecenoic acid		(Z)-tetradec-11-enoic acid	cis-11-tetradecenoic acid	FWWOMPFHMRPXIH-ARJAWSKDSA-N	(11Z)-tetradec-11-enoic acid	(Z)-11-tetradecenoic acid	acide cis-11-tetradecenoique	C14H26O2	CC\\C=C/CCCCCCCCCC(O)=O	cis-tetradec-11-enoic acid	C18:1 n-3 cis	226.35504	InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4H,2,5-13H2,1H3,(H,15,16)/b4-3-	18:1 n-3 cis		chebi:38331		beilstein	8394020;	;pmid	11722204;	;formula	C14H26O2;	;reaxys	8394020
chebi:60931				alpha-D-Galp-(1->3)-D-GalpNAc		alpha-D-galactosyl-(1->3)-N-acetylglucosamine	C14H25NO11	Gal-alpha1,3-GalNAc	2-acetamido-2-deoxy-3-O-alpha-D-galactopyranosyl-D-galactopyranose	HMQPEDMEOBLSQB-HJZACBRZSA-N	alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose	InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13?,14-/m1/s1	383.34840	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	(Gal)1 (GalNAc)1	alpha-D-Gal-(1->3)-D-GalNAc				kegg	G03578;	;pmid	17991151	19695255	17006649;	;formula	C14H25NO11
chebi:8058				phencyclidine		1-(1-phenylcyclohexyl)piperidine	PCP	C17H25N	C1CCN(CC1)C1(CCCCC1)c1ccccc1	243.38710	Phencyclidine	InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2	fenciclidina	phencyclidine	phencyclidinum	JTJMJGYZQZDUJJ-UHFFFAOYSA-N				wikipedia	Phencyclidine;	;pdbechem	1PC;	;kegg	C07575;	;formula	C17H25N;	;cas	77-10-1;	;drugbank	DB03575;	;pmid	7250199	9007505	22467667	8855512	17265073	7968937	12206280	10379517	10696810	8103992	9786848;	;reaxys	20976544
chebi:127346				[(1R)-1-(hydroxymethyl)-7-methoxy-1'-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]yl]-(4-oxanyl)methanone		C23H31N3O4	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](NCC34CCN(CC4)C(=O)C5CCOCC5)CO	InChI=1S/C23H31N3O4/c1-29-16-2-3-17-18(12-16)25-21-19(13-27)24-14-23(20(17)21)6-8-26(9-7-23)22(28)15-4-10-30-11-5-15/h2-3,12,15,19,24-25,27H,4-11,13-14H2,1H3/t19-/m0/s1	QCPCXFRNGVFKGK-IBGZPJMESA-N	413.511				lincs	LSM-38904;	;formula	C23H31N3O4
chebi:83095				(8-methylnonyl)sulfamic acid		237.36000	InChI=1S/C10H23NO3S/c1-10(2)8-6-4-3-5-7-9-11-15(12,13)14/h10-11H,3-9H2,1-2H3,(H,12,13,14)	CKFWXMQZVRQAGT-UHFFFAOYSA-N	(8-methylnonyl)sulfamic acid	CC(C)CCCCCCCNS(O)(=O)=O	C10H23NO3S		chebi:35719		formula	C10H23NO3S
chebi:32327				beta-Terpinyl acetate		beta-Terpinyl acetate	CC(=C)C1CCC(C)(CC1)OC(C)=O	Cyclohexanol, 1-methyl-4-(1-methylethenyl)-, 1-acetate	C12H20O2	URVNHQCLMBMWIW-UHFFFAOYSA-N	InChI=1S/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h11H,1,5-8H2,2-4H3	196.286				cas	10198-23-9;	;kegg	C12301;	;formula	C12H20O2
chebi:69227				caerulomycin H		InChI=1S/C11H9N3O2/c15-9-5-8(7-13-16)14-11(6-9)10-3-1-2-4-12-10/h1-7,16H,(H,14,15)/b13-7+	C11H9N3O2	215.20810	6-[(E)-(hydroxyimino)methyl]-2,2'-bipyridin-4-ol	(E)-4-hydroxy-2,2'-bipyridine-6-carbaldehyde oxime	O\\N=C\\c1cc(O)cc(n1)-c1ccccn1	XLFYSDMKBLTHTJ-NTUHNPAUSA-N		chebi:22307		pmid	21770434;	;formula	C11H9N3O2;	;reaxys	21856153
chebi:64563				lysophosphatidylcholine 16:0		495.332489	palmitoyl-lysophosphatidylcholine	Lysophosphatidylcholine(16:0)	LysoPC(16:0)	palmitoyl-sn-glycero-3-phosphocholine	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	hexadecanoyl-sn-glycero-3-phosphocholine	PC 16:0_0.0	C24H50NO7P	LPC(16:0)	LyPC(16:0)	LPC 16:0		chebi:60479		pmid	22770225	19347970;	;formula	C24H50NO7P
chebi:59491				3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid 4-phosphate		[H][C@@]1(O[C@](O)(C[C@@H](OP(O)(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO	C8H15O11P	3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulosonic acid	Kdo4P	InChI=1S/C8H15O11P/c9-2-3(10)6-5(11)4(19-20(15,16)17)1-8(14,18-6)7(12)13/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/t3-,4-,5-,6-,8-/m1/s1	318.17190	3-deoxy-4-O-phosphono-alpha-D-manno-oct-2-ulopyranosonic acid	BPGLVUORWCYWPW-HXUQBWEZSA-N				pmid	9044290;	;formula	C8H15O11P
chebi:17233		chebi:22837	chebi:12393		(3Z,5S)-3-(1-hydroxyethylidene)-5-\{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl\}pyrrolidine-2,4-dione		HLDTVPRYVAHRIQ-BQGMYUGNSA-N	338.40036	[H][C@@]1(Cc2c[nH]c3cccc(CC=C(C)C)c23)NC(=O)\\C(C1=O)=C(\\C)O	InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,23H,8-9H2,1-3H3,(H,22,25)/b17-12-/t16-/m0/s1	(3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione	C20H22N2O3	beta-cyclopiazonic acid		chebi:22838		beilstein	5356455;	;formula	C20H22N2O3
chebi:111280				(2S)-4-methyl-2-[[oxo-[5-[oxo-[(phenylmethyl)amino]methyl]-1H-imidazol-4-yl]methyl]amino]pentanoic acid (phenylmethyl) ester		CC(C)C[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)C2=C(NC=N2)C(=O)NCC3=CC=CC=C3	InChI=1S/C25H28N4O4/c1-17(2)13-20(25(32)33-15-19-11-7-4-8-12-19)29-24(31)22-21(27-16-28-22)23(30)26-14-18-9-5-3-6-10-18/h3-12,16-17,20H,13-15H2,1-2H3,(H,26,30)(H,27,28)(H,29,31)/t20-/m0/s1	448.515	C25H28N4O4	FBBKSODBIBNBSX-FQEVSTJZSA-N				lincs	LSM-22736;	;formula	C25H28N4O4
chebi:96529				N-[[(2R,3S)-8-(3-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		506.594	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	C28H34N4O5	InChI=1S/C28H34N4O5/c1-18-15-32(19(2)17-33)28(35)24-12-23(22-6-4-5-20(11-22)13-29)14-30-26(24)37-25(18)16-31(3)27(34)21-7-9-36-10-8-21/h4-6,11-12,14,18-19,21,25,33H,7-10,15-17H2,1-3H3/t18-,19+,25-/m0/s1	JPQXACXLPZYWDI-CEYNDMKZSA-N				lincs	LSM-7908;	;formula	C28H34N4O5
chebi:19719				2-methylthio-N(6)-isopentyladenosine		2-methylthio-N6-isopentyladenosine		chebi:24909		formula	
chebi:116592				1-(1-benzotriazolyl)-3-(10-phenothiazinyl)-2-propanol		InChI=1S/C21H18N4OS/c26-15(14-25-17-8-2-1-7-16(17)22-23-25)13-24-18-9-3-5-11-20(18)27-21-12-6-4-10-19(21)24/h1-12,15,26H,13-14H2	QRYLEGDMIGVEDT-UHFFFAOYSA-N	C1=CC=C2C(=C1)N=NN2CC(CN3C4=CC=CC=C4SC5=CC=CC=C53)O	C21H18N4OS	374.461				lincs	LSM-28047;	;formula	C21H18N4OS
chebi:8001				Peptide(-Trp)		316.313	N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O	Peptide(-Trp)	C15H16N4O4R2				kegg	C05038;	;formula	C15H16N4O4R2
chebi:92552				1-[2-[[[2-chloro-4-(trifluoromethyl)anilino]-oxomethyl]amino]-2-methyl-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester		463.879	C20H25ClF3N3O4	FLLMXFQHYNUDRR-UHFFFAOYSA-N	InChI=1S/C20H25ClF3N3O4/c1-4-31-16(28)12-7-9-27(10-8-12)17(29)19(2,3)26-18(30)25-15-6-5-13(11-14(15)21)20(22,23)24/h5-6,11-12H,4,7-10H2,1-3H3,(H2,25,26,30)	CCOC(=O)C1CCN(CC1)C(=O)C(C)(C)NC(=O)NC2=C(C=C(C=C2)C(F)(F)F)Cl		chebi:51569		lincs	LSM-2689;	;formula	C20H25ClF3N3O4
chebi:33417				diamond		adamas	diamond	carbon(cF8)	*[C@]12C[C@H]3C[C@@]45C[C@]67C[C@H]8C[C@@H]9[C@H]%10[C@@H]%11[C@H]%12[C@@H]%13C[C@@H]%14C[C@]%12%12C[C@@]%10(C8)[C@H]6[C@@]68[C@@H]%12[C@]%10(C%14)C[C@@](C3)([C@H]1[C@@H]([C@H]%13%10)[C@@]%116[C@@H]([C@H]79)[C@H]24)[C@@H]58	Cn	diamant	diamante	C	Diamant				cas	7782-40-3;	;gmelin	15667	13847;	;formula	C
chebi:67929				2''-acetylpaeonoside		7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 2-O-acetyl-beta-D-glucopyranoside	CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)cc1	C29H32O17	UNCGSIXTLZAFKK-RXRZWAIISA-N	InChI=1S/C29H32O17/c1-10(32)41-27-23(39)20(36)17(9-31)45-29(27)46-26-21(37)18-14(34)6-13(42-28-24(40)22(38)19(35)16(8-30)44-28)7-15(18)43-25(26)11-2-4-12(33)5-3-11/h2-7,16-17,19-20,22-24,27-31,33-36,38-40H,8-9H2,1H3/t16-,17-,19-,20-,22+,23+,24-,27-,28-,29+/m1/s1	652.55420		chebi:47622	chebi:22798		reaxys	1338924;	;formula	C29H32O17;	;pmid	21466157
chebi:25293				methylcrotonoyl-CoA		methylcrotonoyl-CoAs		chebi:25287		
chebi:99453				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-1-(2-thiazolylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester		VROAXWWRWFQWDA-RPHTVSPISA-N	COC1=CC=CC(=C1)C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4CC5=NC=CS5)C(=O)OC)CO	467.539	InChI=1S/C24H25N3O5S/c1-31-15-5-3-4-14(10-15)16-6-7-19-21-17(11-26(19)23(16)29)18(13-28)22(24(30)32-2)27(21)12-20-25-8-9-33-20/h3-10,17-18,21-22,28H,11-13H2,1-2H3/t17-,18-,21+,22-/m1/s1	C24H25N3O5S		chebi:46874		lincs	LSM-10832;	;formula	C24H25N3O5S
chebi:129604				(6S,7R,8S)-7-[4-(1-cyclopentenyl)phenyl]-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C25H26FN3O3	435.492	DSZQZOFAUISKMN-CQOQZXRMSA-N	C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=C(C=C5)F	InChI=1S/C25H26FN3O3/c26-19-9-11-20(12-10-19)27-25(32)28-13-21-24(22(15-30)29(21)23(31)14-28)18-7-5-17(6-8-18)16-3-1-2-4-16/h3,5-12,21-22,24,30H,1-2,4,13-15H2,(H,27,32)/t21-,22-,24-/m1/s1				lincs	LSM-41155;	;formula	C25H26FN3O3
chebi:65358				abyssinone A		(2E)-1-(2,4-dihydroxyphenyl)-3-(8-hydroxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-en-1-one	C20H18O5	CC1(C)Oc2c(O)cc(\\C=C\\C(=O)c3ccc(O)cc3O)cc2C=C1	InChI=1S/C20H18O5/c1-20(2)8-7-13-9-12(10-18(24)19(13)25-20)3-6-16(22)15-5-4-14(21)11-17(15)23/h3-11,21,23-24H,1-2H3/b6-3+	OKKOOVXXLBMKQH-ZZXKWVIFSA-N	338.35390		chebi:23086		pmid	18484536;	;formula	C20H18O5;	;reaxys	18567987
chebi:126895				4-[4-[(8S,9S,10S)-10-(hydroxymethyl)-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		TZPADAHRXAHUNQ-NLDZOOGBSA-N	484.634	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)CC5=CC=NC=C5	C30H36N4O2	InChI=1S/C30H36N4O2/c1-32(2)30(36)26-11-7-24(8-12-26)23-5-9-25(10-6-23)29-27-20-33(19-22-13-15-31-16-14-22)17-3-4-18-34(27)28(29)21-35/h5-16,27-29,35H,3-4,17-21H2,1-2H3/t27-,28-,29+/m1/s1				lincs	LSM-38458;	;formula	C30H36N4O2
chebi:33908		chebi:23343	chebi:33223		cobinic acid		cobinic acid	PEDFDUUSOKWQAH-JFYQDRLCSA-M	C48H66CoN5O14	InChI=1S/C48H67N5O14.Co/c1-23(54)22-49-32(55)16-17-45(6)29(18-36(62)63)43-48(9)47(8,21-38(66)67)28(12-15-35(60)61)40(53-48)25(3)42-46(7,20-37(64)65)26(10-13-33(56)57)30(50-42)19-31-44(4,5)27(11-14-34(58)59)39(51-31)24(2)41(45)52-43;/h19,23,26-29,43,54H,10-18,20-22H2,1-9H3,(H8,49,50,51,52,53,55,56,57,58,59,60,61,62,63,64,65,66,67);/q;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1	[H][C@](C)(O)CNC(=O)CC[C@]1(C)[C@@H](CC(O)=O)[C@@]2([H])N3C1=C(C)C1=[N]4C(=CC5=[N]6C(=C(C)C7=[N]([C@]2(C)[C@@](C)(CC(O)=O)[C@@H]7CCC(O)=O)[Co+]346)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O	995.99614		chebi:33906		formula	C48H66CoN5O14	995.99614
chebi:35517				5beta-cholestane		[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCCC(C)C	beta-cholestane	XIIAYQZJNBULGD-CJPSHIORSA-N	InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,25+,26+,27-/m1/s1	C27H48	pseudocholestane	5beta-cholestane	372.67002	coprostane	(5beta)-cholestane		chebi:35516		beilstein	2051807;	;cas	481-20-9;	;formula	C27H48;	;lipid_maps_instance	LMST01010085
chebi:37212				(2-trans,6-cis)-dodeca-2,6-dienoic acid		(2E,6Z)-dodeca-2,6-dienoic acid	196.28600	InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-7,10-11H,2-5,8-9H2,1H3,(H,13,14)/b7-6-,11-10+	C12H20O2	CCCCC\\C=C/CC\\C=C\\C(O)=O	RFHKVLKBWQIQDY-JFEAUALZSA-N		chebi:79020	chebi:37211		cas	94088-26-3;	;formula	C12H20O2;	;lipid_maps_instance	LMFA01030231
chebi:57331				anthraniloyl-CoA(4-)		InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1	XLURBJBQJZCJHJ-TYHXJLICSA-J	882.62300	anthraniloyl-coenzyme A(4-)	2-aminobenzoyl-CoA(4-)	anthranilyl-CoA tetraanion	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-aminobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	anthraniloyl-CoA	C28H37N8O17P3S	anthranilyl-coenzyme A(4-)	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N	anthranilyl-CoA(4-)		chebi:58342		formula	C28H37N8O17P3S
chebi:85217				N-palmitoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-)		InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)46-35-37(41)36-48-49(44,45)47-34-33-40-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37,41H,3-16,19-36H2,1-2H3,(H,40,42)(H,44,45)/p-1/b18-17-/t37-/m1/s1	N-hexadecanoyl-1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine(1-)	VSRSTHVWSWNJCC-OTMQOFQLSA-M	716.98900	C39H75NO8P	2-(hexadecanoylamino)ethyl (2R)-2-hydroxy-3-{[(9Z)-octadec-9-enoyl]oxy}propyl phosphate	1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(N-hexadecanoyl)-ethanolamine	CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\\C=C/CCCCCCCC		chebi:85216		pmid	16818490;	;formula	C39H75NO8P
chebi:5128				Flurazepam		C21H23ClFN3O	Flurazepam				cas	17617-23-1;	;kegg	D00329;	;formula	C21H23ClFN3O
chebi:9033				Sarmentosin		2-Butenenitrile,4-(beta-D-glucopyranosyloxy)-2-(hydroxymethyl)-, (E)-	OC[C@H]1O[C@@H](OC\\C=C(\\CO)C#N)[C@H](O)[C@@H](O)[C@@H]1O	FWAYDNJCBHNWQD-JBWLPIRVSA-N	Sarmentosin	InChI=1S/C11H17NO7/c12-3-6(4-13)1-2-18-11-10(17)9(16)8(15)7(5-14)19-11/h1,7-11,13-17H,2,4-5H2/b6-1+/t7-,8-,9+,10-,11-/m1/s1	275.256	C11H17NO7				cas	71933-54-5;	;kegg	C08340;	;knapsack	C00001455;	;formula	C11H17NO7
chebi:116997				2-cyano-2-cyclohexylideneacetamide		164.205	C9H12N2O	C1CCC(=C(C#N)C(=O)N)CC1	HPLVMKGWFQBJOV-UHFFFAOYSA-N	InChI=1S/C9H12N2O/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5H2,(H2,11,12)		chebi:37622		lincs	LSM-28445;	;formula	C9H12N2O
chebi:95591				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)N=N2)[C@H](C)CO	InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)9-6-10-31-13-20(28-29-31)16-35-22(17)14-30(3)12-19-7-4-5-8-21(19)24(25,26)27/h4-5,7-8,13,17-18,22,33H,6,9-12,14-16H2,1-3H3/t17-,18-,22-/m1/s1	C24H34F3N5O3	497.555	ZTOSEQHRKGCZOZ-JBYIUTFZSA-N		chebi:24995		lincs	LSM-6970;	;formula	C24H34F3N5O3
chebi:23628				deoxyhexose		deoxyhexose	deoxyhexoses		chebi:33917		formula	
chebi:100142				(2R,3S,4S)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]-2-azetidinecarbonitrile		C18H18N2O2	COC1=CC=CC=C1C2=CC=C(C=C2)[C@@H]3[C@H](N[C@H]3C#N)CO	BGJLKNVJWQWPQD-JZXOWHBKSA-N	294.348	InChI=1S/C18H18N2O2/c1-22-17-5-3-2-4-14(17)12-6-8-13(9-7-12)18-15(10-19)20-16(18)11-21/h2-9,15-16,18,20-21H,11H2,1H3/t15-,16+,18-/m0/s1				lincs	LSM-11521;	;formula	C18H18N2O2
chebi:128101				1-[(1S)-2-[(3,5-dimethoxyphenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-(4-morpholinyl)ethanone		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)CN5CCOCC5)CC6=CC(=CC(=C6)OC)OC)CO	InChI=1S/C31H40N4O6/c1-32-26-14-22(38-2)5-6-25(26)29-30(32)27(17-36)34(15-21-11-23(39-3)13-24(12-21)40-4)18-31(29)19-35(20-31)28(37)16-33-7-9-41-10-8-33/h5-6,11-14,27,36H,7-10,15-20H2,1-4H3/t27-/m1/s1	SKQWQCBKHSETNS-HHHXNRCGSA-N	564.674	C31H40N4O6				lincs	LSM-39657;	;formula	C31H40N4O6
chebi:101695				N-[(5S,6R,9R)-8-ethyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide		444.525	InChI=1S/C23H32N4O5/c1-6-27-12-15(2)21(30-5)13-26(4)23(29)18-8-7-17(11-20(18)31-14-16(27)3)25-22(28)19-9-10-24-32-19/h7-11,15-16,21H,6,12-14H2,1-5H3,(H,25,28)/t15-,16-,21-/m1/s1	WQVSSCVNJCJDQA-WHSLLNHNSA-N	CCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=NO3)OC[C@H]1C)C)OC)C	C23H32N4O5		chebi:24995		lincs	LSM-13058;	;formula	C23H32N4O5
chebi:95677				1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea		C28H37N7O5	WYPGSQIBOYUSAK-DNRQZRRGSA-N	551.638	InChI=1S/C28H37N7O5/c1-20-15-35(21(2)18-36)27(37)11-7-13-34-16-23(31-32-34)19-39-25(20)17-33(3)28(38)30-22-8-6-9-24(14-22)40-26-10-4-5-12-29-26/h4-6,8-10,12,14,16,20-21,25,36H,7,11,13,15,17-19H2,1-3H3,(H,30,38)/t20-,21-,25-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-7056;	;formula	C28H37N7O5
chebi:4609				Dimethyl phthalate		NIQCNGHVCWTJSM-UHFFFAOYSA-N	C10H10O4	COC(=O)c1ccccc1C(=O)OC	194.184	InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3	Dimethyl phthalate		chebi:25248	chebi:35484		cas	131-11-3;	;kegg	C11233;	;formula	C10H10O4
chebi:110370				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		JUGVVXKOEIJUBH-DXGQNGFLSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	InChI=1S/C27H32N2O5/c1-16(18-5-3-2-4-6-18)28-26(32)14-20-13-22-21-12-19(29-25(31)11-17-7-8-17)9-10-23(21)34-27(22)24(15-30)33-20/h2-6,9-10,12,16-17,20,22,24,27,30H,7-8,11,13-15H2,1H3,(H,28,32)(H,29,31)/t16-,20-,22+,24-,27-/m0/s1	464.554	C27H32N2O5				lincs	LSM-21819;	;formula	C27H32N2O5
chebi:80683				Pumiloside		InChI=1S/C26H28N2O9/c1-2-11-13-7-17-19-14(20(30)12-5-3-4-6-16(12)27-19)8-28(17)24(34)15(13)10-35-25(11)37-26-23(33)22(32)21(31)18(9-29)36-26/h2-6,10-11,13,17-18,21-23,25-26,29,31-33H,1,7-9H2,(H,27,30)/t11-,13+,17+,18-,21-,22+,23-,25+,26+/m1/s1	ODQBQUXGRYBRTP-FWMZWJSFSA-N	512.50850	C26H28N2O9	OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(Cc5c4[nH]c4ccccc4c5=O)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O				kegg	C16723;	;formula	C26H28N2O9
chebi:128872				(1R,2aS,8bS)-4-benzoyl-N-(2-chlorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		C1[C@@H]2[C@@H]([C@@H](N2C(=O)NC3=CC=CC=C3Cl)CO)C4=CC=CC=C4N1C(=O)C5=CC=CC=C5	447.914	InChI=1S/C25H22ClN3O3/c26-18-11-5-6-12-19(18)27-25(32)29-21-14-28(24(31)16-8-2-1-3-9-16)20-13-7-4-10-17(20)23(21)22(29)15-30/h1-13,21-23,30H,14-15H2,(H,27,32)/t21-,22+,23+/m1/s1	SIBKUGQEZAGQEJ-VJBWXMMDSA-N	C25H22ClN3O3				lincs	LSM-40424;	;formula	C25H22ClN3O3
chebi:120156				2-fluoro-N-[2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]benzenesulfonamide		JUMQDWHPHZAWJD-FFZOFVMBSA-N	486.580	CC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3F	C21H27FN2O6S2	InChI=1S/C21H27FN2O6S2/c1-15-5-4-6-17(13-15)31(26,27)24-19-10-9-16(30-20(19)14-25)11-12-23-32(28,29)21-8-3-2-7-18(21)22/h2-8,13,16,19-20,23-25H,9-12,14H2,1H3/t16-,19-,20+/m0/s1				lincs	LSM-31599;	;formula	C21H27FN2O6S2
chebi:82942				4-(acetylamino)-3-hydroxyphenyl hydrogen sulfate		HRLQZTOIKWEZBN-UHFFFAOYSA-N	4-acetamido-3-hydroxyphenyl hydrogen sulfate	2-hydroxyacetaminophen sulfate	InChI=1S/C8H9NO6S/c1-5(10)9-7-3-2-6(4-8(7)11)15-16(12,13)14/h2-4,11H,1H3,(H,9,10)(H,12,13,14)	C8H9NO6S	247.227	C=1(OS(O)(=O)=O)C=CC(=C(C1)O)NC(C)=O		chebi:37919	chebi:22160		pmid	4850385;	;formula	C8H9NO6S
chebi:125205				N-tetracosanoyl-14-methylhexadecasphinganine-1-phosphocholine		SM 41:0;3/24:0	SDZXQUCJSHKTQH-MPJXAXDGSA-N	O(P(OCC[N+](C)(C)C)(=O)[O-])C[C@@H]([C@@H](CCCCCCCCCCC(CC)C)O)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O	C46H95N2O6P	SM(d17:0;3/24:0)	InChI=1S/C46H95N2O6P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-33-36-39-46(50)47-44(42-54-55(51,52)53-41-40-48(4,5)6)45(49)38-35-32-29-27-26-28-31-34-37-43(3)8-2/h43-45,49H,7-42H2,1-6H3,(H-,47,50,51,52)/t43?,44-,45+/m0/s1	803.232	N-tetracosanoyl-14-methylhexadecadihydrosphingosine-1-phosphocholine	(2S,3R)-3-hydroxy-14-methyl-2-(tetracosanoylamino)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:64583		pmid	23894595;	;formula	C46H95N2O6P
chebi:55360				beta-alaninamide		C3H8N2O	NCCC(N)=O	beta-alaninamide	InChI=1S/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)	RSDOASZYYCOXIB-UHFFFAOYSA-N	3-Aminopropionamide	88.10840	beta-Alanine amide		chebi:22475		cas	4726-85-6;	;beilstein	1699520;	;gmelin	773783;	;formula	C3H8N2O
chebi:67187				1-deoxymethylsphinganine		271.48180	C17H37NO	CCCCCCCCCCCCCCC[C@@H](O)CN	(2R)-1-aminoheptadecan-2-ol	deoxymethyl-SA	InChI=1S/C17H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18/h17,19H,2-16,18H2,1H3/t17-/m1/s1	UGVBFHUWZNNKIK-QGZVFWFLSA-N	m17:0		chebi:22478		reaxys	21308751;	;formula	C17H37NO;	;pmid	21942574
chebi:68018				nigrasin G		522.58620	InChI=1S/C30H34O8/c1-17(2)23(33)11-8-18(3)6-5-7-19(4)12-13-29-22-10-9-20(31)15-25(22)38-30(29,36)28(35)27-24(34)14-21(32)16-26(27)37-29/h6,9-10,12,14-16,23,31-34,36H,1,5,7-8,11,13H2,2-4H3/b18-6+,19-12+/t23?,29-,30-/m0/s1	CC(=C)C(O)CC\\C(C)=C\\CC\\C(C)=C\\C[C@@]12Oc3cc(O)cc(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc21	C30H34O8	IZSBTQUUESEKPV-GOMYMHFFSA-N	(5aS,10aR)-1,3,8,10a-tetrahydroxy-5a-[(2E,6E)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trien-1-yl]-5a,10a-dihydro-11H-[1]benzofuro[3,2-b]chromen-11-one				reaxys	21444295;	;formula	C30H34O8;	;pmid	21401118
chebi:21479				N-(L-isoaspartyl)-glycine		N-(L-isoaspartyl)-glycine	2-amino-N4-(carboxymethyl)-butanediamic acid	(S)-2-amino-4-(carboxymethyl)amino-4-oxobutanoic acid	isoaspartyl glycine	N-beta-aspartylglycine		chebi:24880		
chebi:67587				fruticoside D		(2alpha,3beta,4alpha,5alpha)-2-(acetyloxy)-3-[(6-deoxy-alpha-L-glucopyranosyl)oxy]-4-methylergosta-7,24(28)-dien-21-oic acid	LOHRCIAMXCCSQS-HAXSJUCQSA-N	646.85100	InChI=1S/C37H58O9/c1-18(2)19(3)9-10-24(34(42)43)27-14-13-26-23-11-12-25-20(4)33(46-35-32(41)31(40)30(39)21(5)44-35)29(45-22(6)38)17-37(25,8)28(23)15-16-36(26,27)7/h11,18,20-21,24-33,35,39-41H,3,9-10,12-17H2,1-2,4-8H3,(H,42,43)/t20-,21-,24+,25-,26-,27+,28-,29+,30-,31+,32-,33+,35-,36-,37-/m0/s1	C37H58O9	CC(C)C(=C)CC[C@H]([C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)C(O)=O	4alpha-methyl-2alpha-acetoxy-5alpha-ergost-7,24(28)-dien-21-oic acid-3beta-O-alpha-L-quinovopyranoside		chebi:25384	chebi:47622		pmid	21428418;	;formula	C37H58O9;	;reaxys	21553375
chebi:120610				7,8-dimethoxy-5-methyl-3-phenylpyrazolo[3,4-c]isoquinoline		WFJVPPJMIKWAIJ-UHFFFAOYSA-N	InChI=1S/C19H17N3O2/c1-12-14-9-17(23-2)18(24-3)10-15(14)16-11-20-22(19(16)21-12)13-7-5-4-6-8-13/h4-11H,1-3H3	C19H17N3O2	319.358	CC1=NC2=C(C=NN2C3=CC=CC=C3)C4=CC(=C(C=C14)OC)OC				lincs	LSM-32053;	;formula	C19H17N3O2
chebi:65782				3beta,12-dihydroxy-13-methyl-6,8,11,13-podocarpatetraene		[H][C@@]12C=Cc3cc(C)c(O)cc3[C@@]1(C)CC[C@H](O)C2(C)C	InChI=1S/C18H24O2/c1-11-9-12-5-6-15-17(2,3)16(20)7-8-18(15,4)13(12)10-14(11)19/h5-6,9-10,15-16,19-20H,7-8H2,1-4H3/t15-,16-,18+/m0/s1	272.38200	(3beta)-13-methylpodocarpa-6,8,11,13-tetraene-3,12-diol	SJWBGJZSWLEJSB-XYJFISCASA-N	C18H24O2		chebi:35681		chemspider	9819493;	;reaxys	10272584;	;formula	C18H24O2;	;pmid	16327202
chebi:93456				N-[4-[[(2-chlorophenyl)-oxomethyl]amino]-3-methoxyphenyl]-2-pyridinecarboxamide		RZZCVJKQCRSTKD-UHFFFAOYSA-N	InChI=1S/C20H16ClN3O3/c1-27-18-12-13(23-20(26)17-8-4-5-11-22-17)9-10-16(18)24-19(25)14-6-2-3-7-15(14)21/h2-12H,1H3,(H,23,26)(H,24,25)	381.813	C20H16ClN3O3	COC1=C(C=CC(=C1)NC(=O)C2=CC=CC=N2)NC(=O)C3=CC=CC=C3Cl		chebi:22702		lincs	LSM-3868;	;formula	C20H16ClN3O3
chebi:80785				Plakinamine B		C31H50N2	450.74210	InChI=1S/C31H50N2/c1-21(7-8-23-15-18-33(6)20-22(23)2)27-11-12-28-26-10-9-24-19-25(32-5)13-16-30(24,3)29(26)14-17-31(27,28)4/h7-8,10,21,24-25,27-29,32H,9,11-20H2,1-6H3/b8-7+/t21-,24+,25-,27-,28+,29+,30+,31-/m1/s1	CN[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]4CC[C@H]([C@H](C)\\C=C\\C5=C(C)CN(C)CC5)[C@@]4(C)CC[C@H]23)C1	WYVDKLLQGBHWHH-JHMJTLKLSA-N				cas	93474-14-7;	;kegg	C16895;	;formula	C31H50N2
chebi:131221				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanesulfonamide		InChI=1S/C23H37N3O5S/c1-16-13-24-17(2)15-31-21-11-10-18(25-32(28,29)19-8-6-5-7-9-19)12-20(21)23(27)26(3)14-22(16)30-4/h10-12,16-17,19,22,24-25H,5-9,13-15H2,1-4H3/t16-,17-,22+/m0/s1	FFLSYNXDPOASNS-PNLZDCPESA-N	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C	C23H37N3O5S	467.624		chebi:24995		lincs	LSM-13603;	;formula	C23H37N3O5S
chebi:32201				tetracenomycin D1		336.29498	RZKZJERAFMFNMF-UHFFFAOYSA-N	1,3,8,11-tetrahydroxy-10-methyltetracene-5,12-dione	Cc1cc(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12	InChI=1S/C19H12O6/c1-7-2-9(20)3-8-4-11-16(18(24)14(7)8)19(25)15-12(17(11)23)5-10(21)6-13(15)22/h2-6,20-22,24H,1H3	C19H12O6		chebi:51286		kegg	C12376;	;formula	C19H12O6
chebi:103866				1-(4-bromophenyl)-2-[3-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanone		InChI=1S/C28H29BrNO2/c29-25-13-11-22(12-14-25)27(31)20-30-17-15-21(16-18-30)26(19-30)28(32,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,26,32H,15-20H2/q+1	C28H29BrNO2	JHQFDHSPOYHZMH-UHFFFAOYSA-N	491.440	C1C[N+]2(CCC1C(C2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CC(=O)C5=CC=C(C=C5)Br				lincs	LSM-15219;	;formula	C28H29BrNO2
chebi:6726				Melampodinin		C25H30O12	Melampodinin	MMVDOOAKJHDAMB-FINAXWQVSA-N	522.499	InChI=1S/C25H30O12/c1-10-8-16-18(11(2)22(28)36-16)21(37-24(30)25(6,31)12(3)33-13(4)26)20(34-14(5)27)15(23(29)32-7)9-17-19(10)35-17/h8-9,12,16-21,31H,2H2,1,3-7H3/b10-8+,15-9+/t12-,16+,17+,18-,19-,20-,21-,25+/m0/s1	COC(=O)C1=C/[C@H]2O[C@H]2\\C(C)=C\\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)[C@](C)(O)[C@H](C)OC(C)=O)[C@H]\\1OC(C)=O		chebi:73011		cas	60295-53-6;	;kegg	C09501;	;knapsack	C00003323;	;formula	C25H30O12
chebi:129484				[(1R,2aR,8bR)-4-(3-methylphenyl)sulfonyl-2-(4-oxanylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		C24H30N2O4S	YBPZQQJGQWVWGL-KMDXXIMOSA-N	CC1=CC(=CC=C1)S(=O)(=O)N2C[C@H]3[C@H]([C@@H](N3CC4CCOCC4)CO)C5=CC=CC=C52	InChI=1S/C24H30N2O4S/c1-17-5-4-6-19(13-17)31(28,29)26-15-22-24(20-7-2-3-8-21(20)26)23(16-27)25(22)14-18-9-11-30-12-10-18/h2-8,13,18,22-24,27H,9-12,14-16H2,1H3/t22-,23-,24+/m0/s1	442.573				lincs	LSM-41035;	;formula	C24H30N2O4S
chebi:59838				glyoxamides		[H]C(=O)C(=O)N([*])[*]	glyoxamides	71.03480	C2HNO2R2		chebi:37622		formula	C2HNO2R2
chebi:69306				parameritannin A-1		1153.00870	C60H48O24	InChI=1S/C60H48O24/c61-23-13-35(72)41-39(15-23)80-54(20-2-6-27(64)32(69)10-20)51(77)44(41)48-50(76)47-45(43-37(74)18-30(67)25-17-38(75)53(81-56(25)43)19-1-5-26(63)31(68)9-19)52(78)55(21-3-7-28(65)33(70)11-21)82-57(47)49-46-42-36(73)14-24(62)16-40(42)83-60(59(46)79,84-58(48)49)22-4-8-29(66)34(71)12-22/h1-16,18,38,44-46,51-55,59,61-79H,17H2/t38-,44-,45+,46-,51-,52-,53-,54-,55-,59-,60+/m1/s1	O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)c([C@@H]3[C@@H](O)[C@H](Oc5cc(O)cc(O)c35)c3ccc(O)c(O)c3)c3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	MIKRORKCMXNOCX-DYNSHIFESA-N	(2R,3R,4S,8S,14R,15R)-2,8-bis(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-6-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H,8H,14H-8,14-methano-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13,15-pentol				pmid	21875098;	;formula	C60H48O24;	;reaxys	9114744
chebi:58465				dermatan sulfate polyanion		H2O.(C14H219NO14S)n	dermatan 4'-sulfate		chebi:58958	chebi:35757		formula	H2O.(C14H219NO14S)n
chebi:112707				4-bromo-N-(2-phenazinyl)benzamide		InChI=1S/C19H12BrN3O/c20-13-7-5-12(6-8-13)19(24)21-14-9-10-17-18(11-14)23-16-4-2-1-3-15(16)22-17/h1-11H,(H,21,24)	UFWHQAPYEZNGQU-UHFFFAOYSA-N	C19H12BrN3O	378.222	C1=CC=C2C(=C1)N=C3C=CC(=CC3=N2)NC(=O)C4=CC=C(C=C4)Br				lincs	LSM-24117;	;formula	C19H12BrN3O
chebi:61025				beta-D-GlcpA-(1->3)-beta-D-GalpNAc		InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/t4-,5-,6+,7+,8+,9-,10-,11+,13-,14-/m1/s1	2-acetamido-2-deoxy-3-O-beta-D-glucopyranuronosyl-beta-D-galactopyranose	beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose	C14H23NO12	beta-D-glucuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactose	beta-D-GlcA-(1->3)-beta-D-GalNAc	LJORHONFMDUUHP-YHCGEDBISA-N	397.33190	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O				pmid	19575349	12695908	16164415;	;formula	C14H23NO12;	;reaxys	1693896
chebi:18149		chebi:13867	chebi:2926		aureusidin		WBEFUVAYFSOUEA-PQMHYQBVSA-N	InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4-	aureusidin	Oc1cc(O)c2C(=O)\\C(Oc2c1)=C\\c1ccc(O)c(O)c1	286.23630	C15H10O6	(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3(2H)-one	Aureusidin				beilstein	35491;	;kegg	C08576;	;formula	C15H10O6;	;cas	38216-54-5;	;pmid	22924954;	;knapsack	C00008027;	;reaxys	35491
chebi:121415				3-butyl-8-(2-fluorophenyl)-7-(phenylmethyl)purine-2,6-dione		CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC=CC=C3F)CC4=CC=CC=C4	UMVBNOGSNZCWCH-UHFFFAOYSA-N	392.427	C22H21FN4O2	InChI=1S/C22H21FN4O2/c1-2-3-13-26-20-18(21(28)25-22(26)29)27(14-15-9-5-4-6-10-15)19(24-20)16-11-7-8-12-17(16)23/h4-12H,2-3,13-14H2,1H3,(H,25,28,29)				lincs	LSM-32858;	;formula	C22H21FN4O2
chebi:44470		chebi:327279	chebi:41468	chebi:44467		N,N,N-trimethyl-N-(4-oxopentyl)ammonium		5-Tmap	144.23460	CC(=O)CCC[N+](C)(C)C	KPTMA	UKCYTFTWLWVZSO-UHFFFAOYSA-N	N,N,N-trimethyl-4-oxopentan-1-aminium	C8H18NO	Ketopentyltrimethylammonium	InChI=1S/C8H18NO/c1-8(10)6-5-7-9(2,3)4/h5-7H2,1-4H3/q+1	Trimethyl-(4-oxo-pentyl)-ammonium	Trimethyl(4-oxopentyl)ammonium	5-Trimethylammonio-2-pentanone	N,N,N-TRIMETHYL-4-OXOPENTAN-1-AMINIUM		chebi:35267		cas	25351-37-5;	;pdbechem	CHH;	;formula	C8H18NO	144.23460
chebi:69518				rubiarbonol G		InChI=1S/C32H52O5/c1-18(2)21-15-23(37-19(3)34)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)22(35)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-27,33,35-36H,10-17H2,1-8H3/t21-,22-,23+,24-,25-,26-,27+,29+,30-,31+,32+/m0/s1	C32H52O5	516.75230	CC(C)[C@@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C	(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-6,9-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-1-yl acetate	IPFJEJXCPFOYQR-CRBXCGNKSA-N		chebi:47622		reaxys	9308605;	;formula	C32H52O5;	;pmid	21973054
chebi:57712				2-hydroxy-3-oxoadipate(2-)		2-hydroxy-3-oxohexanedioate	174.10820	C6H6O6	DVIFFQAOYQDXGL-UHFFFAOYSA-L	InChI=1S/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)/p-2	OC(C([O-])=O)C(=O)CCC([O-])=O	2-hydroxy-3-oxoadipate dianion	2-hydroxy-3-oxoadipate		chebi:28965		formula	C6H6O6
chebi:50351				cyclopropanecarboxylate ester		cyclopropanecarboxylate esters	cyclopropanecarboxylate ester	cyclopropanecarboxylic esters	cyclopropanecarboxylic ester		chebi:33308		formula	
chebi:30407		chebi:20471	chebi:12042		4-phospho-L-aspartate		210.05880	C4H5NO7P	(2S)-2-amino-4-oxo-4-(phosphonatooxy)butanoate	4-phospho-L-aspartate	N[C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O	InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p-3/t2-/m0/s1	IXZNKTPIYKDIGG-REOHCLBHSA-K		chebi:59814		formula	C4H5NO7P
chebi:128665				2-(dimethylamino)-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		C26H33N5O4	InChI=1S/C26H33N5O4/c1-18-14-31(19(2)17-32)26(34)22-12-21(7-6-20-8-10-27-11-9-20)13-28-25(22)35-23(18)15-30(5)24(33)16-29(3)4/h8-13,18-19,23,32H,14-17H2,1-5H3/t18-,19-,23+/m1/s1	479.572	KOCBSPCEOSIPBH-PWHSHALESA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO				lincs	LSM-40219;	;formula	C26H33N5O4
chebi:37594				N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)-N-ethylpropane-1,3-diamine		406.34822	N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)-N-ethylpropane-1,3-diamine	InChI=1S/C21H25Cl2N3O/c1-3-26(12-9-22)11-4-10-24-21-17-7-5-15(23)13-20(17)25-19-8-6-16(27-2)14-18(19)21/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,25)	OIFINQAUHKZSBV-UHFFFAOYSA-N	CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12	C21H25Cl2N3O				beilstein	498343;	;formula	C21H25Cl2N3O
chebi:88058				ganglioside GT1(3-)				chebi:79346		formula	
chebi:115539				3-(4-methoxyphenyl)-1-phenyl-4-pyrazolamine		InChI=1S/C16H15N3O/c1-20-14-9-7-12(8-10-14)16-15(17)11-19(18-16)13-5-3-2-4-6-13/h2-11H,17H2,1H3	NUAGXUJVJWBMOC-UHFFFAOYSA-N	C16H15N3O	265.310	COC1=CC=C(C=C1)C2=NN(C=C2N)C3=CC=CC=C3				lincs	LSM-26996;	;formula	C16H15N3O
chebi:112895				3-[5-(4-fluorophenyl)-1-(2-oxolanylmethyl)-2-pyrrolyl]propanoic acid		C18H20FNO3	InChI=1S/C18H20FNO3/c19-14-5-3-13(4-6-14)17-9-7-15(8-10-18(21)22)20(17)12-16-2-1-11-23-16/h3-7,9,16H,1-2,8,10-12H2,(H,21,22)	C1CC(OC1)CN2C(=CC=C2C3=CC=C(C=C3)F)CCC(=O)O	HBTVQKCDNKPOJC-UHFFFAOYSA-N	317.355				lincs	LSM-24305;	;formula	C18H20FNO3
chebi:89463				PC(P-18:1(9Z)/20:3(8Z,11Z,14Z))		(2-{[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC aa C38:4	GPCho(18:1n9/20:3n6)	GPCho(18:1w9/20:3w6)	Lecithin	Phosphatidylcholine(18:1w9/20:3w6)	Phosphatidylcholine(38:4)	PC(18:1n9/20:3n6)	PC(18:1w9/20:3w6)	GPCho(18:1/20:3)	C([C@](CO/C=C\\CCCCCC/C=C\\CCCCCCCC)([H])OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:1n9/20:3n6)	PC(18:1/20:3)	MTMYCMNVROYPNG-URFJOBLASA-N	PC(38:4)	1-(1-Enyl-oleoyl)-2-homo-g-linolenoyl-sn-glycero-3-phosphocholine	1-(1-Enyl-oleoyl)-2-homo-gamma-linolenoyl-sn-glycero-3-phosphocholine	794.137	C46H84NO7P	GPCho(38:4)	InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,25,27,38,41,45H,6-13,15,17-19,24,26,28-37,39-40,42-44H2,1-5H3/b16-14-,22-20-,23-21-,27-25-,41-38-/t45-/m1/s1	Phosphatidylcholine(18:1/20:3)		chebi:36313		hmdb	HMDB11318;	;pmid	24023812;	;formula	C46H84NO7P
chebi:81420				Minosaminomycin		C25H46N8O10	UDZJEGDQBWDMOF-NGWVYFPNSA-N	CC(C)C[C@H](NC(=O)N[C@@H](C[C@@H]1CNC(=N)N1)C(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](N)C[C@@H]2N)[C@H](O)[C@H]1O)C(O)=O	618.68030	InChI=1S/C25H46N8O10/c1-8(2)4-14(22(39)40)32-25(41)31-13(5-10-7-29-24(28)30-10)21(38)33-15-16(34)18(36)20(19(37)17(15)35)43-23-12(27)6-11(26)9(3)42-23/h8-20,23,34-37H,4-7,26-27H2,1-3H3,(H,33,38)(H,39,40)(H3,28,29,30)(H2,31,32,41)/t9-,10-,11+,12+,13+,14+,15-,16+,17+,18+,19-,20-,23-/m1/s1				cas	51746-09-9;	;kegg	C17969;	;formula	C25H46N8O10
chebi:97840				(2R,3R,3aS,9bS)-7-(2-fluorophenyl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		USYUKGCDRIQXPK-MYSJAJEPSA-N	CCCN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC=CC=C4F)[C@H]([C@@H]1C(=O)N5CCN(CC5)C)CO	468.565	InChI=1S/C26H33FN4O3/c1-3-10-30-23-19(20(16-32)24(30)26(34)29-13-11-28(2)12-14-29)15-31-22(23)9-8-18(25(31)33)17-6-4-5-7-21(17)27/h4-9,19-20,23-24,32H,3,10-16H2,1-2H3/t19-,20-,23+,24-/m1/s1	C26H33FN4O3				lincs	LSM-9219;	;formula	C26H33FN4O3
chebi:83972				3-methyl fatty acid anion		3-methyl-branched fatty acid anion	C4H6O2R	CC([*])CC([O-])=O	3-methyl-branched fatty acid(1-)	3-methyl fatty acid		chebi:67013		formula	C4H6O2R
chebi:90143				N-amidinoaspartic acid		guanidinosuccinic acid	175.143	VVHOUVWJCQOYGG-UHFFFAOYSA-N	InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)	N-carbamimidoylaspartic acid	O=C(CC(C(O)=O)NC(=N)N)O	C5H9N3O4		chebi:35692		reaxys	1726857;	;formula	C5H9N3O4
chebi:101634				2-[(2S,4aR,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]3[C@H](O2)COC4=C(C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)Cl)C(=O)N3C	C30H32ClN3O6S	598.112	InChI=1S/C30H32ClN3O6S/c1-19(20-6-4-3-5-7-20)32-29(35)17-23-11-14-26-28(40-23)18-39-27-15-10-22(16-25(27)30(36)34(26)2)33-41(37,38)24-12-8-21(31)9-13-24/h3-10,12-13,15-16,19,23,26,28,33H,11,14,17-18H2,1-2H3,(H,32,35)/t19-,23-,26+,28+/m0/s1	UIBIEJVTTJAUBZ-RCTOPIGZSA-N		chebi:35358		lincs	LSM-12997;	;formula	C30H32ClN3O6S
chebi:68015				nigrasin D		TXDONVUXISPTKQ-UKDVSSAZSA-N	C25H26O8	454.46910	(2R*,5aS,10bR)-4,5a,8-trihydroxy-2-(2-hydroxypropan-2-yl)-10b-(3-methylbut-2-en-1-yl)-2,3,5a,10b-tetrahydro-5H-[1]benzofuro[3,2-b]furo[3,2-g]chromen-5-one	CC(C)=CC[C@]12Oc3cc4O[C@H](Cc4c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc21)C(C)(C)O	InChI=1S/C25H26O8/c1-12(2)7-8-24-15-6-5-13(26)9-17(15)33-25(24,30)22(28)20-18(32-24)11-16-14(21(20)27)10-19(31-16)23(3,4)29/h5-7,9,11,19,26-27,29-30H,8,10H2,1-4H3/t19-,24-,25-/m1/s1				reaxys	21444289;	;formula	C25H26O8;	;pmid	21401118
chebi:74930				1-oleoyl-2-myristoyl-sn-glycero-3-phosphate		1-(9Z)-octadecenoyl-2-tetradecanoyl-sn-glycero-3-phosphate	InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,33H,3-15,18-32H2,1-2H3,(H2,38,39,40)/b17-16-/t33-/m1/s1	(2R)-3-(phosphonooxy)-2-(tetradecanoyloxy)propyl (9Z)-octadec-9-enoate	SOEWBJRWWSGRKM-NTEJXHNLSA-N	1-(9Z-octadecenoyl)-2-tetradecanoyl-glycero-3-phosphate	646.87540	C35H67O8P	CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP(O)(O)=O	PA(18:1(9Z)/14:0)		chebi:29089	chebi:87691		formula	C35H67O8P;	;lipid_maps_instance	LMGP10010882
chebi:101244				2-[(3S,6aS,8S,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester		InChI=1S/C12H21NO5/c1-16-12(15)4-9-2-3-10-11(18-9)7-17-6-8(14)5-13-10/h8-11,13-14H,2-7H2,1H3/t8-,9-,10-,11+/m0/s1	COC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2)O	259.299	C12H21NO5	FKMAUGDURCCEJG-XWLWVQCSSA-N				lincs	LSM-12612;	;formula	C12H21NO5
chebi:84382				chondramide C		(4R,7R,10S,13S,15E,17R,18R)-4-(4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone	NCRSWJPOFRASIF-HPUNWYTPSA-N	InChI=1S/C35H44N4O6/c1-20-15-21(2)24(5)45-32(41)18-30(25-11-13-27(40)14-12-25)38-34(43)31(17-26-19-36-29-10-8-7-9-28(26)29)39(6)35(44)23(4)37-33(42)22(3)16-20/h7-15,19,21-24,30-31,36,40H,16-18H2,1-6H3,(H,37,42)(H,38,43)/b20-15+/t21-,22+,23+,24-,30-,31-/m1/s1	616.74710	C35H44N4O6	C[C@H]1OC(=O)C[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\\C(C)=C\\[C@H]1C)c1ccc(O)cc1		chebi:84384		pmid	11722228	18624308	8557566	18624309;	;formula	C35H44N4O6;	;reaxys	18855324	7404126
chebi:94285				[2-(4-chlorophenyl)-4-triazolyl]-phenylmethanone		InChI=1S/C15H10ClN3O/c16-12-6-8-13(9-7-12)19-17-10-14(18-19)15(20)11-4-2-1-3-5-11/h1-10H	C15H10ClN3O	C1=CC=C(C=C1)C(=O)C2=NN(N=C2)C3=CC=C(C=C3)Cl	XWHGBBYCNYAEFF-UHFFFAOYSA-N	283.713		chebi:76224		lincs	LSM-4912;	;formula	C15H10ClN3O
chebi:30993				ferrate(3-)		119.84260	tetraoxidoferrate(V)	[FeO4](3-)	RZOPKHVTKRHINU-UHFFFAOYSA-N	ferrate(V)	FeO4	FeO4(3-)	InChI=1S/Fe.4O/q;;3*-1	[O-][Fe]([O-])([O-])=O	tetraoxidoferrate(3-)				gmelin	2054;	;formula	FeO4
chebi:75421				iodonitrotetrazolium chloride		C19H13ClIN5O2	2-(4-Iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazolium chloride	InChI=1S/C19H13IN5O2.ClH/c20-15-6-8-16(9-7-15)23-21-19(14-4-2-1-3-5-14)22-24(23)17-10-12-18(13-11-17)25(26)27;/h1-13H;1H/q+1;/p-1	JORABGDXCIBAFL-UHFFFAOYSA-M	3-(4-iodophenyl)-2-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium chloride	505.69600	2-(p-Iodophenyl)-3-(p-nitrophenyl)-5-(phenyl)-2H-tetrazolium chloride	Iodonitrotetrazolium	[Cl-].[O-][N+](=O)c1ccc(cc1)-n1nc(n[n+]1-c1ccc(I)cc1)-c1ccccc1	Iodonitrotetrazolium purple	Iodonitrotetrazolium violet				wikipedia	Iodonitrotetrazolium;	;formula	C19H13ClIN5O2;	;cas	146-68-9;	;patent	US2002025546;	;pmid	6856197	2829896	1551239;	;reaxys	3846329
chebi:85789				alpha-D-GalpNAc-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp		alpha-D-GalNAc-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Gal	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)[C@@H]2O)[C@@H]1NC(C)=O	GalNAcalpha1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4Glcbeta	N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose	GalNAca1-3GalNAcb1-3Gala1-4Galb1-4Glcb	910.82210	InChI=1S/C34H58N2O26/c1-8(42)35-15-20(47)17(44)10(3-37)55-31(15)61-28-16(36-9(2)43)32(56-11(4-38)18(28)45)62-29-19(46)12(5-39)57-34(25(29)52)60-27-14(7-41)58-33(24(51)22(27)49)59-26-13(6-40)54-30(53)23(50)21(26)48/h10-34,37-41,44-53H,3-7H2,1-2H3,(H,35,42)(H,36,43)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22-,23-,24-,25-,26-,27+,28-,29+,30-,31-,32+,33+,34-/m1/s1	C34H58N2O26	VIYTZZKDFFLOBZ-FNXTWNPOSA-N	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose				pmid	25568069;	;formula	C34H58N2O26
chebi:114924				1-(4-methyl-2-prop-2-enylphenoxy)-3-(4-phenyl-1-piperazinyl)-2-propanol		WDYIXLPYUNDXQP-UHFFFAOYSA-N	CC1=CC(=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)O)CC=C	C23H30N2O2	InChI=1S/C23H30N2O2/c1-3-7-20-16-19(2)10-11-23(20)27-18-22(26)17-24-12-14-25(15-13-24)21-8-5-4-6-9-21/h3-6,8-11,16,22,26H,1,7,12-15,17-18H2,2H3	366.497				lincs	LSM-26387;	;formula	C23H30N2O2
chebi:59820				(1R,2S,1'R,2'S)-doxacurium		GBLRQXKSCRCLBZ-YVQAASCFSA-N	COc1cc(C[C@@H]2c3c(CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC	(1R,2S;1R,2S)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium, succinate (2:1)	1035.22230	InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2/t39-,40-,57-,58-/m1/s1	C56H78N2O16	(1R,2S,1'R,2'S)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]		chebi:35267		formula	C56H78N2O16
chebi:123121				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		523.529	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCC5=C(C=CC(=C5)F)F	InChI=1S/C28H27F2N3O5/c29-18-1-3-23(30)17(10-18)14-32-26(35)13-20-12-22-21-11-19(33-27(36)9-16-5-7-31-8-6-16)2-4-24(21)38-28(22)25(15-34)37-20/h1-8,10-11,20,22,25,28,34H,9,12-15H2,(H,32,35)(H,33,36)/t20-,22+,25-,28-/m0/s1	QUIMTGQEYLWUJB-SIKUFVKPSA-N	C28H27F2N3O5				lincs	LSM-34563;	;formula	C28H27F2N3O5
chebi:85653				1,2,3,4-tetrahydroquinoline-2,4-dione		161.15740	InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-4H,5H2,(H,10,12)	2,4-dioxo-1,2,3,4-tetrahydroquinoline	YZMVLKJJJCMVGX-UHFFFAOYSA-N	O=C1CC(=O)c2ccccc2N1	C9H7NO2	quinoline-2,4(1H,3H)-dione		chebi:77727	chebi:3992	chebi:76224		reaxys	1450451;	;formula	C9H7NO2
chebi:3185				broussin		InChI=1S/C16H16O3/c1-18-14-7-3-11(4-8-14)15-9-5-12-2-6-13(17)10-16(12)19-15/h2-4,6-8,10,15,17H,5,9H2,1H3/t15-/m0/s1	JTPMXGZHRQYFTB-HNNXBMFYSA-N	C16H16O3	256.29640	7-Hydroxy-4'-methoxyflavan	COc1ccc(cc1)[C@@H]1CCc2ccc(O)cc2O1	(2S)-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol		chebi:72585		kegg	C09505;	;formula	C16H16O3;	;lipid_maps_instance	LMPK12020232;	;cas	76045-50-6;	;reaxys	5070640;	;knapsack	C00000943;	;pmid	12016928
chebi:93170				N-[4-[(3,4-dimethyl-5-isoxazolyl)sulfamoyl]phenyl]-6,8-dimethyl-2-(3-pyridinyl)-4-quinolinecarboxamide		C28H25N5O4S	527.596	InChI=1S/C28H25N5O4S/c1-16-12-17(2)26-23(13-16)24(14-25(31-26)20-6-5-11-29-15-20)27(34)30-21-7-9-22(10-8-21)38(35,36)33-28-18(3)19(4)32-37-28/h5-15,33H,1-4H3,(H,30,34)	DOQFHXQSFNOXOF-UHFFFAOYSA-N	CC1=CC(=C2C(=C1)C(=CC(=N2)C3=CN=CC=C3)C(=O)NC4=CC=C(C=C4)S(=O)(=O)NC5=C(C(=NO5)C)C)C				lincs	LSM-3487;	;formula	C28H25N5O4S
chebi:15727		chebi:23040	chebi:3428	chebi:13948		carnosine		Nalpha-(beta-alanyl)-L-histidine	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O	N(alpha)-(beta-alanyl)-L-histidine	C9H14N4O3	InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1	Carnosine	226.23262	CQOVPNPJLQNMDC-ZETCQYMHSA-N		chebi:46761		wikipedia	Carnosine;	;kegg	C00386;	;hmdb	HMDB00033;	;formula	C9H14N4O3;	;cas	305-84-0;	;metacyc	CARNOSINE;	;pmid	16804013	18076890	18773880	24398899	18019400;	;reaxys	87671
chebi:62088				metamizole		LVWZTYCIRDMTEY-UHFFFAOYSA-N	metamizolum	metamizol	InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)	(antipyrinylmethylamino)methanesulfonic acid	[(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]methanesulfonic acid	311.35700	CN(CS(O)(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O	N-(2,3-dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)-N-methylaminomethanesulfonic acid	C13H17N3O4S	[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfonic acid		chebi:37793		cas	50567-35-6;	;lincs	LSM-5839;	;kegg	D08188;	;reaxys	327442;	;formula	C13H17N3O4S
chebi:101810				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		371.407	COC(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	InChI=1S/C16H21NO7S/c1-22-15(19)7-10-6-12-11-5-9(17-25(2,20)21)3-4-13(11)24-16(12)14(8-18)23-10/h3-5,10,12,14,16-18H,6-8H2,1-2H3/t10-,12+,14+,16-/m0/s1	STSQWNRYWIJNCW-SFXCNKRSSA-N	C16H21NO7S		chebi:35358		lincs	LSM-13172;	;formula	C16H21NO7S
chebi:127549				(1S)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-[(5-phenyl-3-isoxazolyl)methyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		567.611	YZVPRKUXZVQLBH-HHHXNRCGSA-N	InChI=1S/C32H30FN5O4/c1-41-24-11-12-25-26(14-24)35-30-27(16-39)38(31(40)34-22-9-7-21(33)8-10-22)19-32(29(25)30)17-37(18-32)15-23-13-28(42-36-23)20-5-3-2-4-6-20/h2-14,27,35,39H,15-19H2,1H3,(H,34,40)/t27-/m1/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)CC5=NOC(=C5)C6=CC=CC=C6)C(=O)NC7=CC=C(C=C7)F)CO	C32H30FN5O4				lincs	LSM-39106;	;formula	C32H30FN5O4
chebi:109539				(2R,3R)-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-ol		C18H20O5	COC1=CC=C(C=C1)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)OC)OC)O	316.349	NMLBREXWQRPOJH-CRAIPNDOSA-N	InChI=1S/C18H20O5/c1-20-12-6-4-11(5-7-12)18-15(19)10-14-16(22-3)8-13(21-2)9-17(14)23-18/h4-9,15,18-19H,10H2,1-3H3/t15-,18-/m1/s1		chebi:25698		lincs	LSM-20944;	;formula	C18H20O5
chebi:123288				3-[9-methyl-2-(4-methyl-1-piperazinyl)-4-oxo-3-pyrido[1,2-a]pyrimidinyl]-2-(4-methylphenyl)sulfonyl-2-propenenitrile		InChI=1S/C24H25N5O3S/c1-17-6-8-19(9-7-17)33(31,32)20(16-25)15-21-23(28-13-11-27(3)12-14-28)26-22-18(2)5-4-10-29(22)24(21)30/h4-10,15H,11-14H2,1-3H3	HRZIKHFUKPSGLA-UHFFFAOYSA-N	463.554	CC1=CC=C(C=C1)S(=O)(=O)C(=CC2=C(N=C3C(=CC=CN3C2=O)C)N4CCN(CC4)C)C#N	C24H25N5O3S				lincs	LSM-34730;	;formula	C24H25N5O3S
chebi:72529				sphingomyelin 40:2		SM 40:2	784.6457844	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	sphingomyelin(40:2)	C45H89N2O6P	SM(40:2)		chebi:64583		formula	C45H89N2O6P
chebi:34085				1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycerol 3-(2-aminoethylphosphonate)		701.998	ITQDKQBSRNKQCX-ZCXUNETKSA-N	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)CCN)OC(=O)CCCCCCC\\C=C/CCCCCCCC	InChI=1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)47-37(36-46-48(43,44)34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-	C39H76NO7P	1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonoethanolamine		chebi:37731		kegg	C13878;	;formula	C39H76NO7P
chebi:59823				(1S,2R,1'S,2'R)-doxacurium chloride		APADFLLAXHIMFU-MSZODMFZSA-L	InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2/t39-,40-,57-,58-;;/m0../s1	C56H78Cl2N2O16	[Cl-].[Cl-].COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC	(1S,2R;1S,2R)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium chloride, succinate (2:1)	(1S,2R,1'S,2'R)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium] dichloride	1106.12800				formula	C56H78Cl2N2O16
chebi:82654				nolinospiroside F		(1beta,3beta,25S)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]spirost-5-en-1-yl 6-deoxy-beta-D-galactopyranoside	722.90240	InChI=1S/C39H62O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(49-35-33(44)31(42)29(40)19(3)47-35)14-27(38(21,6)24(23)10-11-37(25,28)5)50-36-34(45)32(43)30(41)20(4)48-36/h7,17-20,22-36,40-45H,8-16H2,1-6H3/t17-,18-,19+,20-,22+,23+,24-,25-,26-,27+,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+/m0/s1	RMIQIULKBBCLIL-IXASQKICSA-N	C39H62O12	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](C[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@H](C)CO1		chebi:27848	chebi:28419		reaxys	5469975;	;formula	C39H62O12;	;pmid	23439553
chebi:123652				1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		QSYAMXVABCSWEP-FSDPBTBWSA-N	622.720	C32H45F3N4O5	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F	InChI=1S/C32H45F3N4O5/c1-21-18-39(22(2)20-40)30(41)27-17-26(37(4)5)14-15-28(27)44-23(3)9-7-8-16-43-29(21)19-38(6)31(42)36-25-12-10-24(11-13-25)32(33,34)35/h10-15,17,21-23,29,40H,7-9,16,18-20H2,1-6H3,(H,36,42)/t21-,22-,23-,29+/m0/s1		chebi:24995		lincs	LSM-35094;	;formula	C32H45F3N4O5
chebi:129865				3-[4-[(6R,7R,8R)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]-N,N-dimethylbenzamide		461.554	NXDZZIAGJJMBGZ-SONWIMMPSA-N	InChI=1S/C27H31N3O4/c1-28(2)26(33)21-8-4-7-20(13-21)17-9-11-18(12-10-17)25-22-14-29(27(34)19-5-3-6-19)15-24(32)30(22)23(25)16-31/h4,7-13,19,22-23,25,31H,3,5-6,14-16H2,1-2H3/t22-,23-,25+/m0/s1	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5CCC5	C27H31N3O4				lincs	LSM-41416;	;formula	C27H31N3O4
chebi:127427				LSM-38985		InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21-,22-,23+/m1/s1	KBGVHZBKJITMSF-BCLDRZJSSA-N	C25H35N3O6	C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C)OC	473.563		chebi:24995		lincs	LSM-38985;	;formula	C25H35N3O6
chebi:45456				1-\{4-[4-amino-5-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]benzyl\}piperidin-4-ol		1-{4-[4-amino-5-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]benzyl}piperidin-4-ol	C25H27N5O2	429.51438	[H]OC1([H])C([H])([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c(c([H])c2[H])-n2c([H])c(-c3c([H])c([H])c([H])c(OC([H])([H])[H])c3[H])c3c(nc([H])nc23)N([H])[H])C([H])([H])C1([H])[H]	1-{4-[4-AMINO-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL]BENZYL}PIPERIDIN-4-OL	WUYMUVBIVVABRN-UHFFFAOYSA-N	InChI=1S/C25H27N5O2/c1-32-21-4-2-3-18(13-21)22-15-30(25-23(22)24(26)27-16-28-25)19-7-5-17(6-8-19)14-29-11-9-20(31)10-12-29/h2-8,13,15-16,20,31H,9-12,14H2,1H3,(H2,26,27,28)				pdbechem	S03;	;formula	C25H27N5O2
chebi:86638				G b S r S b G acetate		CC(=O)OCC(C(C=1C=CC(=C(C1)OC)OC(C)=O)OC(C)=O)OC2=C(C=C(C=C2OC)C3C4COC(C5=CC(=C(C(=C5)OC)OC(COC(C)=O)C(C=6C=CC(=C(C6)OC)OC(C)=O)OC(C)=O)OC)C4CO3)OC	InChI=1S/C54H62O22/c1-27(55)67-25-47(51(73-31(5)59)33-13-15-39(71-29(3)57)41(17-33)61-7)75-53-43(63-9)19-35(20-44(53)64-10)49-37-23-70-50(38(37)24-69-49)36-21-45(65-11)54(46(22-36)66-12)76-48(26-68-28(2)56)52(74-32(6)60)34-14-16-40(72-30(4)58)42(18-34)62-8/h13-22,37-38,47-52H,23-26H2,1-12H3	C54H62O22	BHSRFQQARRZECZ-UHFFFAOYSA-N	1062.373273624				formula	C54H62O22
chebi:82004				R1128D		InChI=1S/C19H18O5/c1-2-3-4-5-10-6-11(20)7-13-16(10)19(24)17-14(18(13)23)8-12(21)9-15(17)22/h6-9,20-22H,2-5H2,1H3	C19H18O5	326.34320	CCCCCc1cc(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c12	BAAGPGLSSCBBBB-UHFFFAOYSA-N		chebi:37488		cas	135161-99-8;	;kegg	C18843;	;formula	C19H18O5
chebi:79997				GW 4064		542.83800	CC(C)c1onc(c1COc1ccc(\\C=C\\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl	BYTNEISLBIENSA-MDZDMXLPSA-N	C28H22Cl3NO4	InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+				cas	278779-30-9;	;pdbechem	064;	;kegg	C15635;	;formula	C28H22Cl3NO4
chebi:52107				fluorescein bis-arsenide		FlAsH	664.50000	KCPRYVGBEBFLIG-UHFFFAOYSA-N	OC(=O)c1ccccc1-c1c2ccc(O)c([As]3SCCS3)c2oc2c([As]3SCCS3)c(=O)ccc12	Fluorescein arsenical helix binder	C24H18As2O5S4	Lumio Green	2-(4,5-di-1,3,2-dithiarsolan-2-yl-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid	InChI=1S/C24H18As2O5S4/c27-17-7-5-15-19(13-3-1-2-4-14(13)24(29)30)16-6-8-18(28)21(26-34-11-12-35-26)23(16)31-22(15)20(17)25-32-9-10-33-25/h1-8,27H,9-12H2,(H,29,30)				formula	C24H18As2O5S4
chebi:75814				N-(deoxyguanosin-8-yl)-2-aminofluorene		Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(Nc3ccc-4c(Cc5ccccc-45)c3)nc2c(=O)[nH]1	dG-8-Aaf	Aminofluorene-dG	N-(Deoxyguanosin-8-yl)-N-acetyl-2-aminofluorene	RMYQNJYFBAYPNG-RCCFBDPRSA-N	2'-deoxy-8-(9H-fluoren-2-ylamino)guanosine	8-(Acetyl-9H-fluoren-2-ylamino)-2'-deoxyguanosine	C23H22N6O4	InChI=1S/C23H22N6O4/c24-22-27-20-19(21(32)28-22)26-23(29(20)18-9-16(31)17(10-30)33-18)25-13-5-6-15-12(8-13)7-11-3-1-2-4-14(11)15/h1-6,8,16-18,30-31H,7,9-10H2,(H,25,26)(H3,24,27,28,32)/t16-,17+,18+/m0/s1	N-(Deoxyguanosin-8-yl)acetylaminofluorene	446.45860	dG-C8-AF		chebi:24458		cas	73051-69-1;	;reaxys	3578362;	;formula	C23H22N6O4;	;pmid	2029745	2775737	9300078	15380103	8754844	22904073	3549038	1718618
chebi:36201				trioxilin		trihydroxyicosatrienoic acid	tri-OH 20:3	trihydroxyicosatrienoic acids	trihydroxyeicosatrienoic acids	354.48096	C20H34O5	trioxilins	tri-OH C20:3	trihydroxyeicosatrienoic acid		chebi:15904	chebi:59202	chebi:73155	chebi:24654		pmid	12909703	9540966;	;formula	C20H34O5
chebi:58635				5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate(3-)		[H][C@@]12CCC(=C)[C@H](CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C	1alpha,4aalpha,8abeta-labda-8(20),13-dien-15-yl diphosphate	C20H33O7P2	InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m0/s1	3-methyl-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl diphosphate	JCAIWDXKLCEQEO-ATPOGHATSA-K	(+)-copalyl diphosphate	447.41930				formula	C20H33O7P2
chebi:22340				all-cis-7,10,13-hexadecatrienoic acid		C16:3 n-3,5,9 all-cis	C16H26O2	InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,6-7,9-10H,2,5,8,11-15H2,1H3,(H,17,18)/b4-3-,7-6-,10-9-	roughanic acid	(Z,Z,Z)-7,10,13-hexadecatrienoic acid	(7Z,10Z,13Z)-hexadeca-7,10,13-trienoic acid	(Z,Z,Z)-hexadeca-7,10,13-trienoic acid	KBGYPXOSNDMZRV-PDBXOOCHSA-N	Delta(7,10,13)-Hexadecatriensaeure	CC\\C=C/C\\C=C/C\\C=C/CCCCCC(O)=O	250.37640	(7Z,10Z,13Z)-hexadecatrienoic acid	all-cis-hexadeca-7,10,13-trienoic acid	Delta(7,10,13)-hexadecatrienoic acid		chebi:25681	chebi:24545		pmid	20636262;	;formula	C16H26O2;	;reaxys	4994020
chebi:60818				3,3'-lysobisphosphatidic acid		3,3'-bis(monoacylglycerol) hydrogen phosphate	3,3'-LBPA	4,7,10-trihydroxy-7-oxido-13-oxo-2,6,8,12-tetraoxa-7lambda(5)-phosphatridecane-1,13-dianoyl	OC(COC([*])=O)COP(O)(=O)OCC(O)COC([*])=O	300.15660	C8H13O10PR2		chebi:60815		pmid	12008959;	;formula	C8H13O10PR2
chebi:86639				G b SA acetate		PJWAUHFZBQWVIJ-CMDGGOBGSA-N	InChI=1S/C29H34O12/c1-17(30)37-12-8-9-21-13-25(35-6)29(26(14-21)36-7)41-27(16-38-18(2)31)28(40-20(4)33)22-10-11-23(39-19(3)32)24(15-22)34-5/h8-11,13-15,27-28H,12,16H2,1-7H3/b9-8+	C29H34O12	CC(=O)OC/C=C/C1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C=2C=CC(=C(C2)OC)OC(C)=O)OC(C)=O)OC	574.205026528				formula	C29H34O12
chebi:92958				6-[2-[4-[(4-fluorophenyl)-phenylmethylidene]-1-piperidinyl]ethyl]-7-methyl-5-thiazolo[3,2-a]pyrimidinone		MFVJXLPANKSLLD-UHFFFAOYSA-N	459.580	C27H26FN3OS	CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(C4=CC=CC=C4)C5=CC=C(C=C5)F)CC3	InChI=1S/C27H26FN3OS/c1-19-24(26(32)31-17-18-33-27(31)29-19)13-16-30-14-11-22(12-15-30)25(20-5-3-2-4-6-20)21-7-9-23(28)10-8-21/h2-10,17-18H,11-16H2,1H3				lincs	LSM-3215;	;formula	C27H26FN3OS
chebi:75981				poly[d(Tm(5)C)]		poly[d(5'-Tm(5)C-3')]	H2O.(C20H27N5O13P2)n	poly[Tm(5)C]	poly(Tm(5)C)		chebi:75980		pmid	7509814;	;formula	H2O.(C20H27N5O13P2)n
chebi:128309				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54	C39H47N5O6	UHIMEEWAODCTDO-DBFLYIEGSA-N	681.822	InChI=1S/C39H47N5O6/c1-26-23-44(27(2)25-45)38(47)33-22-31(41-37(46)30-17-19-40-20-18-30)15-16-35(33)50-28(3)10-7-8-21-49-36(26)24-43(4)39(48)42-34-14-9-12-29-11-5-6-13-32(29)34/h5-6,9,11-20,22,26-28,36,45H,7-8,10,21,23-25H2,1-4H3,(H,41,46)(H,42,48)/t26-,27-,28-,36+/m1/s1		chebi:24995		lincs	LSM-39864;	;formula	C39H47N5O6
chebi:86393				(5alpha)-androst-3-en-17-one		InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3,5,13-16H,4,6-12H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=CCC[C@]34C)[C@@H]1CCC2=O	(5alpha)-androst-3-en-17-one	RJWNCDOWHNLVPF-HKQXQEGQSA-N	C19H28O	272.42500		chebi:19168		hmdb	HMDB06046;	;pmid	25502724;	;formula	C19H28O
chebi:89864				PC(o-18:2(9Z,12Z)/24:0)		GPCho(42:2)	GPCho(18:2/24:0)	PC(18:2w6/24:0)	InChI=1S/C50H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,49H,6-14,16,18-20,22,24-48H2,1-5H3/b17-15-,23-21-/t49-/m1/s1	Lecithin	PC ae C42:2	Phosphatidylcholine(18:2n6/24:0)	SJLRNWKFILQPDM-AARZFCJCSA-N	C50H98NO7P	PC(18:2n6/24:0)	Phosphatidylcholine(42:2)	Phosphatidylcholine(18:2w6/24:0)	GPCho(18:2w6/24:0)	Phosphatidylcholine(18:2/24:0)	856.291	O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[H])CCCCCCCC/C=C\\C/C=C\\CCCCC	trimethyl(2-{[(2R)-3-[(9Z,12Z)-octadeca-9,12-dien-1-yloxy]-2-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)azanium	PC(18:2/24:0)	PC(O-42:2)	1-Linoleyl-2-lignoceroyl-sn-glycero-3-phosphocholine	GPCho(18:2n6/24:0)	PC(42:2)		chebi:36313		hmdb	HMDB13438;	;pmid	24023812;	;formula	C50H98NO7P
chebi:119610				3-fluoro-N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		C26H29FN4O5S	YKMJVYSWBOXOTH-XFAGBWLFSA-N	InChI=1S/C26H29FN4O5S/c1-17-13-31(18(2)15-32)37(34,35)25-8-7-19(21-11-28-16-29-12-21)10-23(25)36-24(17)14-30(3)26(33)20-5-4-6-22(27)9-20/h4-12,16-18,24,32H,13-15H2,1-3H3/t17-,18-,24-/m0/s1	528.598	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO				lincs	LSM-31056;	;formula	C26H29FN4O5S
chebi:23738				dihydrophenanthrenediol		C14H12O2	dihydrophenanthrenediols				formula	C14H12O2
chebi:36622				benzimidazole		benzimidazole	C7H6N2	Benzimidazol				wikipedia	Benzimidazole;	;formula	C7H6N2
chebi:79872				Androsta-5,16-dieno[17,16-b]quinolin-3beta-ol		InChI=1S/C26H31NO/c1-25-11-9-19(28)15-18(25)7-8-20-21(25)10-12-26(2)22(20)14-17-13-16-5-3-4-6-23(16)27-24(17)26/h3-7,13,19-22,28H,8-12,14-15H2,1-2H3/t19-,20+,21-,22-,25-,26-/m0/s1	FBJRIAWDMVBAAE-RACKXPAOSA-N	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1Cc1cc3ccccc3nc21	373.53040	C26H31NO	16,17-(3',2'-Quinolino)androst-5-en-3beta-ol				kegg	C15370;	;formula	C26H31NO
chebi:121104				N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,5-dimethyl-3-pyrazolecarboxamide		CC1=C(C=C(C=C1)N2C3=C(C=N2)C(CCC3)NC(=O)C4=CC(=NN4C)C)C	InChI=1S/C21H25N5O/c1-13-8-9-16(10-14(13)2)26-19-7-5-6-18(17(19)12-22-26)23-21(27)20-11-15(3)24-25(20)4/h8-12,18H,5-7H2,1-4H3,(H,23,27)	C21H25N5O	363.457	YLYBCGXZHNGCHE-UHFFFAOYSA-N				lincs	LSM-32547;	;formula	C21H25N5O
chebi:28700		chebi:11660	chebi:19798	chebi:1291		20-hydroxy-leukotriene E4		455.60800	20-hydroxy-leukotriene E4	InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1	20-OH-LTE4	(5S,6R,7E,9E,11Z,14Z)-6-(cystein-S-yl)-5,20-dihydroxyicosa-7,9,11,14-tetraenoic acid	20-Hydroxy-leukotriene E4	BJRMBXPQAMDCMG-CMJQBAFXSA-N	20-OH-Leukotriene E4	C23H37NO6S	S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]-15-hydroxypentadeca-2,4,6,9-tetraen-1-yl}-L-cysteine	N[C@@H](CS[C@H](\\C=C\\C=C\\C=C/C\\C=C/CCCCCO)[C@@H](O)CCCC(O)=O)C(O)=O		chebi:36164	chebi:27532	chebi:15734	chebi:35681	chebi:83822		cas	111844-33-8;	;kegg	C03577;	;formula	C23H37NO6S;	;lipid_maps_instance	LMFA03020025
chebi:75109				1-acyl-2-oleoyl-sn-glycero-3-phosphate		1-acyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP(O)(O)=O	463.52200	C22H40O8PR		chebi:29089		formula	C22H40O8PR
chebi:102909				(2R,3R,4S)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]-2-azetidinecarbonitrile		COC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3[C@H](N[C@H]3C#N)CO	C18H18N2O2	BGJLKNVJWQWPQD-LZLYRXPVSA-N	294.348	InChI=1S/C18H18N2O2/c1-22-17-5-3-2-4-14(17)12-6-8-13(9-7-12)18-15(10-19)20-16(18)11-21/h2-9,15-16,18,20-21H,11H2,1H3/t15-,16+,18+/m0/s1				lincs	LSM-14255;	;formula	C18H18N2O2
chebi:31724				Isoaminile citrate		C16H24N2.C6H8O7	Isoaminile citrate				cas	28416-66-2;	;kegg	D01490;	;formula	C16H24N2.C6H8O7
chebi:85385				1-heptadecanoyl-2-stearoyl-sn-glycero-3-phosphate		PA(17:0/18:0)	(2R)-1-(heptadecanoyloxy)-3-(phosphonooxy)propan-2-yl octadecanoate	690.97110	InChI=1S/C38H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H2,41,42,43)/t36-/m1/s1	VEIHRUNGGHIRIO-PSXMRANNSA-N	C38H75O8P	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(O)(O)=O	1-heptadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate	1-heptadecanoyl-2-octadecanoyl-glycero-3-phosphate		chebi:29089	chebi:28842		formula	C38H75O8P;	;lipid_maps_instance	LMGP10010895
chebi:48670				D-sorbofuranose		180.15588	RFSUNEUAIZKAJO-IANNHFEVSA-N	C6H12O6	InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1	D-sorbofuranose	OC[C@H]1OC(O)(CO)[C@H](O)[C@H]1O		chebi:17317	chebi:48680		beilstein	8484532;	;formula	C6H12O6
chebi:25942				peroxynitrous acid		InChI=1S/HNO3/c2-1-4-3/h3H	peroxynitrous acid	[H]OON=O	dioxidanidooxidonitrogen	[NO(OOH)]	63.01288	CMFNMSMUKZHDEY-UHFFFAOYSA-N	(dioxidanido)oxidonitrogen	azoperoxous acid	HNO3	HNO(O2)				cas	14691-52-2;	;gmelin	49207;	;formula	HNO3
chebi:87431				beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-Glcp		alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->6)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-D-glucose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	1584.43700	beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)-[beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)]-beta-D-Gal-(1->4)-D-Glc	SKXKBKUWORRJQX-YCYUHLOHSA-N	InChI=1S/C60H101N3O45/c1-13-28(74)35(81)40(86)56(93-13)106-49-27(63-16(4)73)53(100-23(11-70)46(49)103-59-43(89)50(33(79)21(9-68)99-59)107-54-25(61-14(2)71)47(31(77)19(7-66)95-54)104-57-41(87)36(82)29(75)17(5-64)97-57)92-12-24-34(80)51(44(90)60(101-24)102-45-22(10-69)94-52(91)39(85)38(45)84)108-55-26(62-15(3)72)48(32(78)20(8-67)96-55)105-58-42(88)37(83)30(76)18(6-65)98-58/h13,17-60,64-70,74-91H,5-12H2,1-4H3,(H,61,71)(H,62,72)(H,63,73)/t13-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36-,37-,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49+,50-,51-,52?,53+,54-,55-,56-,57-,58-,59-,60-/m0/s1	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	Galb1-3GlcNAcb1-3Galb1-4(Fuca1-3)GlcNAcb1-6(Galb1-3GlcNAcb1-3)Galb1-4Glc	C60H101N3O45	alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose				pmid	25568069;	;formula	C60H101N3O45
chebi:127487				[(3aS,4R,9bS)-1-(3-fluorophenyl)sulfonyl-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		468.542	COC1=CC=CC=C1C2=CC3=C(C=C2)N[C@H]([C@H]4[C@@H]3N(CC4)S(=O)(=O)C5=CC=CC(=C5)F)CO	InChI=1S/C25H25FN2O4S/c1-32-24-8-3-2-7-19(24)16-9-10-22-21(13-16)25-20(23(15-29)27-22)11-12-28(25)33(30,31)18-6-4-5-17(26)14-18/h2-10,13-14,20,23,25,27,29H,11-12,15H2,1H3/t20-,23-,25-/m0/s1	C25H25FN2O4S	VCVPLNABYDCRRJ-OPHFCASCSA-N				lincs	LSM-39045;	;formula	C25H25FN2O4S
chebi:6908				trichlorfon		Trichlorfon	257.43700	(+-)-Trichlorfon	1-Hydroxy-2,2,2-trichloroethylphosphonic acid dimethyl ester	metrifonatum	NFACJZMKEDPNKN-UHFFFAOYSA-N	dimethyl (2,2,2-trichloro-1-hydroxyethyl)phosphonate	COP(=O)(OC)C(O)C(Cl)(Cl)Cl	metrifonato	InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3	Metrifonate	C4H8Cl3O4P	Methyl chlorophos	metrifonate	Chlorophos				wikipedia	Metrifonate;	;beilstein	1709434;	;lincs	LSM-4995;	;kegg	D00805	C07971;	;formula	C4H8Cl3O4P;	;cas	52-68-6;	;pmid	24122545	19775726;	;reaxys	1709434
chebi:88334				CD437		CD-437	AHPN	Cd 437	398.495	Apoptosis Activator VI	LDGIHZJOIQSHPB-UHFFFAOYSA-N	6-(3-adamantan-1-yl-4-hydroxyphenyl)naphthalene-2-carboxylic acid	InChI=1S/C27H26O3/c28-25-6-5-22(20-1-2-21-11-23(26(29)30)4-3-19(21)10-20)12-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)	C27H26O3	C1C2(CC3CC(CC1C3)C2)C4=C(C=CC(=C4)C5=CC=C6C(=C5)C=CC(=C6)C(=O)O)O	6-[4-hydroxy-3-(tricyclo[3.3.1.1(3,7)]dec-1-yl)phenyl]naphthalene-2-carboxylic acid	6-[4-hydroxy-3-(tricyclo[3.3.1.1(3,7)]dec-1-yl)phenyl]-2-naphthalenecarboxylic acid		chebi:25483	chebi:25384		cas	125316-60-1;	;lincs	LSM-6237;	;pmid	11526443	12566985	17474084	18936944	10942519	12581872	9846184	22446330;	;formula	C27H26O3;	;reaxys	7445028
chebi:91254				phosphonoformate(2-)		phosphonoformate	hydroxy(oxido)oxo-lambda(5)-phosphanecarboxylate	CHO5P	ZJAOAACCNHFJAH-UHFFFAOYSA-L	C(=O)(P(O)(=O)[O-])[O-]	InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)/p-2	123.989		chebi:35757		reaxys	6476534;	;formula	CHO5P;	;metacyc	CPD-11735
chebi:81342				Dehydrocorydaline		366.43030	C22H24NO4	COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4c(C)c3-c2cc1OC	InChI=1S/C22H24NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-12H,8-9H2,1-5H3/q+1	RFKQJTRWODZPHF-UHFFFAOYSA-N				cas	30045-16-0;	;kegg	C17790;	;formula	C22H24NO4
chebi:107476				N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]ethanesulfonamide		CCS(=O)(=O)NCCC1=CC2=CC(=C(C=C2NC1=O)C)C	308.398	C15H20N2O3S	TZVRWMPUYDDJGC-UHFFFAOYSA-N	InChI=1S/C15H20N2O3S/c1-4-21(19,20)16-6-5-12-9-13-7-10(2)11(3)8-14(13)17-15(12)18/h7-9,16H,4-6H2,1-3H3,(H,17,18)				lincs	LSM-18831;	;formula	C15H20N2O3S
chebi:122230				2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]-N-(4-pyrimidinylmethyl)acetamide		434.511	ZYZRAOAZZGCSLT-QXAKKESOSA-N	C20H26N4O5S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCC3=NC=NC=C3	InChI=1S/C20H26N4O5S/c1-14-2-5-17(6-3-14)30(27,28)24-18-7-4-16(29-19(18)12-25)10-20(26)22-11-15-8-9-21-13-23-15/h2-3,5-6,8-9,13,16,18-19,24-25H,4,7,10-12H2,1H3,(H,22,26)/t16-,18+,19+/m0/s1				lincs	LSM-33673;	;formula	C20H26N4O5S
chebi:28537		chebi:10190	chebi:22341		all-trans-dehydroretinal		QHNVWXUULMZJKD-OVSJKPMPSA-N	282.41980	C20H26O	Dehydroretinaldehyde	3-Dehydroretinal	3,4-Didehydroretinal	CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C=CCC1(C)C)=C/C=O	Retinene 2	all-trans-3,4-Dehydroretinal	trans-3-Dehydroretinal	Vitamin A2 aldehyde	3-Dehydroretinaldehyde	Dehydroretinal	InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+	(all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2,4,6,8-nonatetraenal	all-trans-Dehydroretinal	Dehydroretinaldehyd	(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenal		chebi:26534		cas	472-87-7;	;kegg	C05918;	;reaxys	2055104;	;formula	C20H26O
chebi:121953				1-[1-(2-methoxyphenyl)ethylideneamino]-3-(phenylmethyl)thiourea		ZMYLPJFGIDIKKI-UHFFFAOYSA-N	CC(=NNC(=S)NCC1=CC=CC=C1)C2=CC=CC=C2OC	InChI=1S/C17H19N3OS/c1-13(15-10-6-7-11-16(15)21-2)19-20-17(22)18-12-14-8-4-3-5-9-14/h3-11H,12H2,1-2H3,(H2,18,20,22)	313.419	C17H19N3OS		chebi:51683		lincs	LSM-33396;	;formula	C17H19N3OS
chebi:111300				2-(1,3-benzoxazol-2-ylthio)-N-(6-bromo-1,3-benzothiazol-2-yl)acetamide		C1=CC=C2C(=C1)N=C(O2)SCC(=O)NC3=NC4=C(S3)C=C(C=C4)Br	C16H10BrN3O2S2	420.306	InChI=1S/C16H10BrN3O2S2/c17-9-5-6-11-13(7-9)24-15(18-11)20-14(21)8-23-16-19-10-3-1-2-4-12(10)22-16/h1-7H,8H2,(H,18,20,21)	OVTKOZRGWDPDID-UHFFFAOYSA-N				lincs	LSM-22756;	;formula	C16H10BrN3O2S2
chebi:109006				5-[1-(2,5-dimethylphenyl)sulfonyl-4-piperidinyl]-3-[(4-methylphenyl)methyl]-2H-triazolo[4,5-d]pyrimidin-7-one		InChI=1S/C25H28N6O3S/c1-16-5-8-19(9-6-16)15-31-24-22(28-29-31)25(32)27-23(26-24)20-10-12-30(13-11-20)35(33,34)21-14-17(2)4-7-18(21)3/h4-9,14,20,29H,10-13,15H2,1-3H3	CC1=CC=C(C=C1)CN2C3=NC(=NC(=O)C3=NN2)C4CCN(CC4)S(=O)(=O)C5=C(C=CC(=C5)C)C	492.595	NNXKBDZLHQVXPD-UHFFFAOYSA-N	C25H28N6O3S		chebi:35358		lincs	LSM-20404;	;formula	C25H28N6O3S
chebi:94426				N-[3-[(2-oxo-1-naphthalenylidene)methylamino]phenyl]-2-phenylpropanamide		InChI=1S/C26H22N2O2/c1-18(19-8-3-2-4-9-19)26(30)28-22-12-7-11-21(16-22)27-17-24-23-13-6-5-10-20(23)14-15-25(24)29/h2-18,27H,1H3,(H,28,30)	C26H22N2O2	CC(C1=CC=CC=C1)C(=O)NC2=CC=CC(=C2)NC=C3C(=O)C=CC4=CC=CC=C43	UADRPWLRVLBVBC-UHFFFAOYSA-N	394.466				lincs	LSM-5123;	;formula	C26H22N2O2
chebi:6001				Isodictamnine		C12H9NO2	Cn1c2occc2c(=O)c2ccccc12	Isodictamnine	InChI=1S/C12H9NO2/c1-13-10-5-3-2-4-8(10)11(14)9-6-7-15-12(9)13/h2-7H,1H3	FUVCJKNEOUWLPI-UHFFFAOYSA-N	199.206				cas	484-74-2;	;kegg	C10697;	;knapsack	C00002174;	;formula	C12H9NO2
chebi:123292				LSM-34734		C24H16N2O	InChI=1S/C24H16N2O/c27-24-22-20-15-9-3-1-7-13(15)19(14-8-2-4-10-16(14)20)21(22)23-25-17-11-5-6-12-18(17)26(23)24/h1-12,19-22H/t19?,20?,21-,22?/m0/s1	C1=CC=C2C3C4[C@H](C(C2=C1)C5=CC=CC=C35)C6=NC7=CC=CC=C7N6C4=O	YKWULJVVXOGHSJ-GMONCZTGSA-N	348.398				lincs	LSM-34734;	;formula	C24H16N2O
chebi:17311		chebi:43974	chebi:21853	chebi:12672	chebi:7402		N(6),N(6),N(6)-trimethyl-L-lysine		N(6),N(6),N(6)-trimethyl-L-lysin-N(6)-ium	epsilon-trimethyllysine	MXNRLFUSFKVQSK-QMMMGPOBSA-O	N6,N6,N6-Trimethyl-L-lysine	189.27532	C9H21N2O2	C[N+](C)(C)CCCC[C@H](N)C(O)=O	epsilon-N-trimethyl-L-lysine	(S)-2-amino-6-(trimethylammonio)hexanoic acid	trimethyllysine	N(epsilon)-trimethyllysine	epsilon-trimethyl-L-lysine	N-TRIMETHYLLYSINE	(S)-5-amino-5-carboxy-N,N,N-trimethyl-1-pentanaminium	InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1				beilstein	4133409;	;pdbechem	M3L;	;kegg	C03793;	;formula	C9H21N2O2;	;cas	19253-88-4;	;drugbank	DB03977
chebi:486417				S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylpentanethioate		CC[C@@H](O)[C@H](C)C(=O)SCCNC(C)=O	C10H19NO3S	233.32800	InChI=1S/C10H19NO3S/c1-4-9(13)7(2)10(14)15-6-5-11-8(3)12/h7,9,13H,4-6H2,1-3H3,(H,11,12)/t7-,9+/m0/s1	OFOFOJMLEBUWJQ-IONNQARKSA-N	S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylpentanethioate	(2S,3R)-S-2-acetamidoethyl 3-hydroxy-2-methylpentanethioate		chebi:51277		formula	C10H19NO3S
chebi:22151				(+)-abscisic acid beta-D-glucopyranosyl ester		(+)-S-ABA-beta-GE	beta-D-glucopyranosyl cis-(+)-abscisate	Abscisic acid-beta-D-glucopyranosyl ester	ABA-beta-GE	HLVPIMVSSMJFPS-VTEUUMMASA-N	(+)-(S)-ABA-beta-GE	abscisic acid 1'-O-beta-glucoside	CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	426.45750	1-O-{(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoyl}-beta-D-glucopyranose	(+)-beta-D-glucopyranosyl abscisate	C21H30O9	(+)-abscisyl beta-D-glucopyranoside	InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7-/t14-,16-,17+,18-,19+,21-/m1/s1		chebi:62436		kegg	C15970;	;reaxys	7394092;	;formula	C21H30O9;	;pmid	12114582
chebi:79613				GYKI 52895		CC1Cc2cc3OCOc3cc2C(=NN1)c1ccc(N)cc1	InChI=1S/C17H17N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8,10,19H,6,9,18H2,1H3	295.33580	AQTITSBNGSVQNZ-UHFFFAOYSA-N	4-(8,9-Dihydro-8-methyl-7H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine	C17H17N3O2				kegg	C15094;	;formula	C17H17N3O2
chebi:124144				N-[(2S,3S)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		C30H38N4O8	LWKACWSSJQZAMU-LZJCXSABSA-N	582.646	InChI=1S/C30H38N4O8/c1-18-14-34(19(2)16-35)29(37)22-5-4-6-23(32-28(36)20-9-11-39-12-10-20)27(22)42-26(18)15-33(3)30(38)31-21-7-8-24-25(13-21)41-17-40-24/h4-8,13,18-20,26,35H,9-12,14-17H2,1-3H3,(H,31,38)(H,32,36)/t18-,19-,26+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO				lincs	LSM-35586;	;formula	C30H38N4O8
chebi:115709				2-[[1-(phenylmethyl)-3-indolyl]thio]-N-(2-thiazolyl)acetamide		C20H17N3OS2	InChI=1S/C20H17N3OS2/c24-19(22-20-21-10-11-25-20)14-26-18-13-23(12-15-6-2-1-3-7-15)17-9-5-4-8-16(17)18/h1-11,13H,12,14H2,(H,21,22,24)	379.501	C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)SCC(=O)NC4=NC=CS4	PGZBYZSNZQTPID-UHFFFAOYSA-N				lincs	LSM-27166;	;formula	C20H17N3OS2
chebi:37622		chebi:35355	chebi:35354		carboxamide		CNOR3	carboxamides	primary carboxamide	[*]C(=O)N([*])[*]	42.01680				formula	CNOR3
chebi:87988				tetradecamethylcycloheptasiloxane		C14H42O7Si7	[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C	tetradecamethylcycloheptasiloxane	InChI=1S/C14H42O7Si7/c1-22(2)15-23(3,4)17-25(7,8)19-27(11,12)21-28(13,14)20-26(9,10)18-24(5,6)16-22/h1-14H3	GSANOGQCVHBHIF-UHFFFAOYSA-N	519.077	Cyclomethicone 7				cas	107-50-6;	;pmid	18443842	25625298	9502404	20704203	21072629;	;formula	C14H42O7Si7;	;reaxys	1717235
chebi:6511				Lochnerinine		CC[C@@]12CC(C(=O)OC)=C3Nc4cc(OC)ccc4[C@@]33CCN(CC4OC14)[C@@H]23	YKTXUUJZENEUGL-MKHRZCKRSA-N	Lochnerinine	C22H26N2O4	InChI=1S/C22H26N2O4/c1-4-21-10-13(19(25)27-3)17-22(14-6-5-12(26-2)9-15(14)23-17)7-8-24(20(21)22)11-16-18(21)28-16/h5-6,9,16,18,20,23H,4,7-8,10-11H2,1-3H3/t16?,18?,20-,21+,22-/m0/s1	382.454				kegg	C11812;	;formula	C22H26N2O4
chebi:52715		chebi:52714	chebi:3062		bepridil hydrochloride monohydrate		Vascor	N-benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline hydrochloride--water (1/1)	[H+].O.[Cl-].CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1	C24H34N2O.HCl.H2O	UEECHQPWQHYEDE-UHFFFAOYSA-N	InChI=1S/C24H34N2O.ClH.H2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22;;/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3;1H;1H2	C24H37ClN2O2	Bepridil hydrochloride hydrate	421.01600				beilstein	8664991;	;cas	74764-40-2;	;kegg	D00631;	;formula	C24H34N2O.HCl.H2O	C24H37ClN2O2
chebi:124435				N-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide		C24H32FN3O5S	493.593	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H]1CN(C)C)[C@H](C)CO	VCRKNKMPQDEVAF-QZMQVMSPSA-N	InChI=1S/C24H32FN3O5S/c1-16-13-28(17(2)15-29)24(30)12-18-11-20(7-10-22(18)33-23(16)14-27(3)4)26-34(31,32)21-8-5-19(25)6-9-21/h5-11,16-17,23,26,29H,12-15H2,1-4H3/t16-,17-,23+/m1/s1		chebi:35358		lincs	LSM-35877;	;formula	C24H32FN3O5S
chebi:125249				(3S,4S)-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-1-oxo-N-(2,2,2-trifluoroethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-3H-isoquinoline-4-carboxamide		C1=CC=C(C(=C1)C[C@]2([C@@H](N(C(=O)C3=CC=CC=C32)CC4=CC=CC=C4C(F)(F)F)C5=CC=C(C=C5)CO)C(=O)NCC(F)(F)F)I	QHNWPNZROGJYNJ-NYDCQLBNSA-N	InChI=1S/C34H27F6IN2O3/c35-33(36,37)20-42-31(46)32(17-23-7-2-6-12-28(23)41)27-11-5-3-9-25(27)30(45)43(29(32)22-15-13-21(19-44)14-16-22)18-24-8-1-4-10-26(24)34(38,39)40/h1-16,29,44H,17-20H2,(H,42,46)/t29-,32-/m0/s1	C34H27F6IN2O3	752.486				lincs	LSM-36719;	;formula	C34H27F6IN2O3
chebi:15992		chebi:11261	chebi:19049		1-hydroxy-2-naphthoate		Oc1c(ccc2ccccc12)C([O-])=O	187.17148	1-hydroxy-2-naphthoate	C11H7O3	InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)/p-1	1-hydroxy-2-naphthoate(1-)	SJJCQDRGABAVBB-UHFFFAOYSA-M		chebi:36059		um-bbd_compid	c0438;	;kegg	C03203;	;formula	C11H7O3;	;gmelin	332420;	;beilstein	3906464;	;reaxys	3906464
chebi:101548				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]methanesulfonamide		InChI=1S/C20H29N3O6S/c1-22-5-7-23(8-6-22)19(25)11-14-10-16-15-9-13(21-30(2,26)27)3-4-17(15)29-20(16)18(12-24)28-14/h3-4,9,14,16,18,20-21,24H,5-8,10-12H2,1-2H3/t14-,16+,18-,20-/m0/s1	439.528	C20H29N3O6S	CN1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C	LHGLZDQGJZRLBC-HUOQQOJOSA-N		chebi:35358		lincs	LSM-12911;	;formula	C20H29N3O6S
chebi:89277				PG(18:0/22:5(4Z,7Z,10Z,13Z,16Z))		GPG(18:0/22:5w6)	GPG(18:0/22:5)	PG(40:5)	825.105	1-Stearoyl-2-osbondoyl-sn-glycero-3-phosphoglycerol	PG(18:0/22:5n6)	Phosphatidylglycerol(18:0/22:5w6)	PG(18:0/22:5)	1-Stearoyl-2-docosapentaenoyl-sn-glycero-3-phosphoglycerol	C46H81O10P	1-Octadecanoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	GPG(40:5)	BPQUVZVCLXWAQN-NITOSIMZSA-N	Phosphatidylglycerol(18:0/22:5n6)	GPG(18:0/22:5n6)	Phosphatidylglycerol(40:5)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid	1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	PG(18:0/22:5w6)	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	Phosphatidylglycerol(18:0/22:5)	InChI=1S/C46H81O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,43-44,47-48H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b13-11-,19-17-,22-21-,28-26-,34-32-/t43-,44+/m0/s1		chebi:17517		hmdb	HMDB10612;	;pmid	20671299;	;formula	C46H81O10P
chebi:129020				LSM-40572		CN1CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	PPQNLGLVWDESKN-AYEHBTSNSA-N	InChI=1S/C29H35N3O5/c1-31-15-14-23-12-13-25(35-3)26(37-23)19-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23+,25-,26-/m0/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-40572;	;formula	C29H35N3O5
chebi:91842				phosphoric acid [(4-chlorophenyl)-dimethoxyphosphorylmethyl] dimethyl ester		VQHUQHAPWMNBLP-UHFFFAOYSA-N	C11H17ClO7P2	358.649	InChI=1S/C11H17ClO7P2/c1-15-20(13,16-2)11(19-21(14,17-3)18-4)9-5-7-10(12)8-6-9/h5-8,11H,1-4H3	COP(=O)(C(C1=CC=C(C=C1)Cl)OP(=O)(OC)OC)OC				lincs	LSM-1761;	;formula	C11H17ClO7P2
chebi:115180				1-(2-fluorophenyl)-3-[(4R,7R,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4F	C31H36F2N4O4	566.640	HKYYWNCRFDPCOS-GVNDJSPXSA-N	InChI=1S/C31H36F2N4O4/c1-20-16-37(17-22-9-5-6-10-25(22)32)21(2)19-41-28-14-13-23(15-24(28)30(38)36(3)18-29(20)40-4)34-31(39)35-27-12-8-7-11-26(27)33/h5-15,20-21,29H,16-19H2,1-4H3,(H2,34,35,39)/t20-,21-,29-/m1/s1		chebi:24995		lincs	LSM-26640;	;formula	C31H36F2N4O4
chebi:110135				N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		NEJWGONYBYROJQ-UMTXDNHDSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	C30H37N3O5	519.633	InChI=1S/C30H37N3O5/c1-21-18-33(22(2)20-34)30(36)26-16-24(11-7-10-23-8-5-4-6-9-23)17-31-28(26)38-27(21)19-32(3)29(35)25-12-14-37-15-13-25/h4-6,8-9,16-17,21-22,25,27,34H,10,12-15,18-20H2,1-3H3/t21-,22+,27-/m1/s1		chebi:35618		lincs	LSM-21562;	;formula	C30H37N3O5
chebi:4895				Ethyl cinnamate		KBEBGUQPQBELIU-CMDGGOBGSA-N	C11H12O2	CCOC(=O)\\C=C\\c1ccccc1	InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+	176.212	Ethyl cinnamate		chebi:17958	chebi:23990		kegg	C06359;	;formula	C11H12O2
chebi:50417				aldehydo-D-glucose 3-phosphate		SYHNZXHNEJUCJR-JGWLITMVSA-N	(1S,2R,3R)-2,3,4-trihydroxy-1-[(1R)-1-hydroxy-2-oxoethyl]butyl dihydrogen phosphate	InChI=1S/C6H13O9P/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h2-7,9-11H,1H2,(H2,12,13,14)/t3-,4+,5-,6-/m1/s1	260.13578	C6H13O9P	aldehydo-D-glucose 3-(dihydrogen phosphate)	[H]C(=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H](O)CO		chebi:50416		beilstein	1728989;	;formula	C6H13O9P
chebi:71724				phosphatidylethanolamine 34:5 zwitterion		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	phosphatidylethanolamine(34:5)	PE(34:5)	C39H68NO8P	PE 34:5		chebi:64612		formula	C39H68NO8P
chebi:114067				(2S,3S)-8-(2-fluorophenyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)CC4=CC(=CC=C4)F)[C@H](C)CO	C28H31F2N3O3	NAZKFJIDOIPBCY-GNBJCERTSA-N	495.562	InChI=1S/C28H31F2N3O3/c1-18-14-33(19(2)17-34)28(35)24-12-21(23-9-4-5-10-25(23)30)13-31-27(24)36-26(18)16-32(3)15-20-7-6-8-22(29)11-20/h4-13,18-19,26,34H,14-17H2,1-3H3/t18-,19+,26+/m0/s1				lincs	LSM-25499;	;formula	C28H31F2N3O3
chebi:82544				2,4,5-Trimethylaniline		Cc1cc(C)c(N)cc1C	InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3	C9H13N	135.20620	BMIPMKQAAJKBKP-UHFFFAOYSA-N				cas	137-17-7;	;kegg	C19539;	;formula	C9H13N
chebi:108433				4-methyl-2,3-dihydro-1,4-benzothiazine-6-carboxylic acid methyl ester		C11H13NO2S	InChI=1S/C11H13NO2S/c1-12-5-6-15-10-4-3-8(7-9(10)12)11(13)14-2/h3-4,7H,5-6H2,1-2H3	CN1CCSC2=C1C=C(C=C2)C(=O)OC	223.293	IQNAPJUAVHYVQC-UHFFFAOYSA-N				lincs	LSM-19809;	;formula	C11H13NO2S
chebi:69866				ajugamarin A1 chlorohydrin		585.08300	InChI=1S/C29H41ClO10/c1-7-16(2)26(35)40-22-8-9-28(36,14-30)29(15-38-18(4)31)23(39-19(5)32)10-17(3)27(6,25(22)29)12-21(33)20-11-24(34)37-13-20/h7,11,17,21-23,25,33,36H,8-10,12-15H2,1-6H3/b16-7+/t17-,21+,22-,23+,25-,27+,28+,29-/m1/s1	C29H41ClO10	(1R,4R,4aR,5S,7R,8S,8aR)-5-(acetyloxy)-4a-[(acetyloxy)methyl]-4-(chloromethyl)-4-hydroxy-8-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-7,8-dimethyldecahydronaphthalen-1-yl (2E)-2-methylbut-2-enoate	CWWDVANTGWQWKM-CJARLIFWSA-N	C\\C=C(/C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O		chebi:50523	chebi:49193	chebi:47622		pmid	21682262;	;formula	C29H41ClO10;	;reaxys	5786836
chebi:16688		chebi:23889	chebi:4741	chebi:14205		ecdysone		ecdysone	[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O	(22R)-2beta,3beta,14,22,25-pentahydroxy-5beta-cholest-7-en-6-one	(2beta,3beta,5beta,22R)-2,3,14,22,25-pentahydroxycholest-7-en-6-one	Ecdysone	UPEZCKBFRMILAV-JMZLNJERSA-N	InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1	(22R)-2beta,3beta,14alpha,22,25-pentahydroxy-5beta-cholest-7-en-6-one	464.63466	C27H44O6		chebi:36883	chebi:35348		wikipedia	Ecdysone;	;kegg	C00477;	;formula	C27H44O6;	;lipid_maps_instance	LMST01010210;	;cas	3604-87-3;	;pmid	23017214	22310011	19342482	23072462	22828514;	;knapsack	C00003651;	;reaxys	2422986
chebi:72671				(2S,3S)-versiconal hemiacetal acetate		CC(=O)OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12	DYJNRRXQVSJBAA-LXGOIASLSA-N	400.33560	2-[(2S,3S)-2,4,6,8-tetrahydroxy-5,10-dioxo-2,3,5,10-tetrahydroanthra[2,3-b]furan-3-yl]ethyl acetate	InChI=1S/C20H16O9/c1-7(21)28-3-2-9-15-13(29-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3/t9-,20-/m0/s1	C20H16O9		chebi:71637		formula	C20H16O9
chebi:51765				benzylpenicillin sodium		sodium penicillin G	Crystapen	FCPVYOBCFFNJFS-LQDWTQKMSA-M	penicillin G sodium	356.37200	sodium 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate	sodium benzylpenicillinate	InChI=1S/C16H18N2O4S.Na/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1	benzylpenicillinic acid sodium salt	American penicillin	[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O	C16H17N2NaO4S	monosodium benzylpenicillin	benzylpenicillin sodium salt				beilstein	3834217;	;cas	69-57-8;	;formula	C16H17N2NaO4S
chebi:68352				quercetin 3-O-beta-D-glucopyranoside		2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one	Isotrifoliin	InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1	OVSQVDMCBVZWGM-QSOFNFLRSA-N	464.37630	C21H20O12	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside	isoquercetin	2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one	OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	Isoquercitrin		chebi:22798		wikipedia	Isoquercetin;	;lincs	LSM-5818;	;kegg	C05623;	;hmdb	HMDB37362;	;formula	C21H20O12;	;cas	482-35-9	21637-25-2;	;reaxys	100989;	;knapsack	C00005373;	;pmid	21261296
chebi:120227				2-[(2R,3S,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		448.510	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	C22H25FN2O5S	KEJHSICNFQEVJK-KYPFXXDHSA-N	InChI=1S/C22H25FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-12,15,18,20-21,25-26H,13-14H2,1H3,(H,24,27)/t15-,18+,20+,21+/m1/s1		chebi:35358		lincs	LSM-31670;	;formula	C22H25FN2O5S
chebi:33824				ynol		ynols	ynol	OC#C[*]	alk-1-yn-1-ols	41.02870	C2HOR		chebi:73474		formula	C2HOR
chebi:52384				zymosteryl oleate		[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\\C=C/CCCCCCCC	UQDRGTMESOOVKB-LBIJMCEOSA-N	C45H76O2	649.08370	InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,23,36-38,40-41H,7-13,16-22,24-34H2,1-6H3/b15-14-/t36-,37+,38+,40-,41+,44+,45-/m1/s1	5alpha-cholesta-8,24-dien-3beta-yl (9Z)-octadec-9-enoate		chebi:52322		formula	C45H76O2
chebi:94619				(1S,15S,17R,18R,19S,20R)-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester		InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22-,24+,27-,28+,31+/m1/s1	C33H40N2O9	QEVHRUUCFGRFIF-UQJIOEFNSA-N	608.680	CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@@H]3C[C@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC				lincs	LSM-5557;	;formula	C33H40N2O9
chebi:36925				stiborane		InChI=1S/Sb.5H	lambda(5)-stibane	[H][Sb]([H])([H])([H])[H]	stiborane	126.79970	QGKXPQUVEJEHQI-UHFFFAOYSA-N	H5Sb				gmelin	504808;	;formula	H5Sb
chebi:6346				Labriformin		InChI=1S/C31H39NO10S/c1-14-11-29(32-6-7-43-29)31(37)25(39-14)40-18-9-16-10-20-30(42-20)23(26(16,2)12-19(18)41-31)22(34)24(35)27(3)17(4-5-28(27,30)36)15-8-21(33)38-13-15/h6,8,14,16-20,22-23,25,34,36-37H,4-5,7,9-13H2,1-3H3/t14-,16-,17-,18-,19-,20+,22+,23-,25+,26+,27+,28-,29?,30+,31-/m1/s1	Labriformin	617.709	C31H39NO10S	BGKAKFOJZRBENJ-YWBLJHEQSA-N	C[C@@H]1CC2(SCC=N2)[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H](C[C@@H]5O[C@]55[C@@H]4[C@H](O)C(=O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1		chebi:38092		cas	66419-07-6;	;kegg	C08871;	;knapsack	C00003627;	;formula	C31H39NO10S
chebi:132842				sulfapyridine		4-Amino-N-pyridin-2-yl-benzenesulfonamide	N(1)-2-Pyridylsulfanilamide	2-Sulfanilamidopyridine	Sulphapyridine	N(1)-Pyridylsulfanilamide	C11H11N3O2S	2-Sulfanilylaminopyridine	2-Sulfapyridine	sulfapyridinum	4-amino-N-(pyridin-2-yl)benzenesulfonamide	4-Amino-N,2-pyridinylbenzenesulfonamide	2-(p-Aminobenzenesulphonamido)pyridine	Solfapiridina	sulfapyridine	sulfapiridina	N-2-Pyridylsulfanilamide	InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)	2-Sulfanilamidopyridin	4-(2-Pyridinylsulfonyl)aniline	GECHUMIMRBOMGK-UHFFFAOYSA-N	Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1	249.28900	4-[(2-Pyridylamino)sulfonyl]aniline		chebi:87228	chebi:35358		wikipedia	Sulfapyridine;	;lincs	LSM-5531;	;kegg	D02434;	;formula	C11H11N3O2S;	;beilstein	222065;	;patent	US2275354	GB512145;	;reaxys	222065;	;cas	144-83-2;	;hmdb	HMDB15028;	;gmelin	219135;	;drugbank	DB00891;	;pmid	6136612	6993682	17964793	11431418	7021831
chebi:58138				N-caffeoylputrescinium(1+)		InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/p+1/b6-4+	C13H19N2O3	4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino}butan-1-aminium	N-caffeoylputrescinium cation	KTZNZCYTXQYEHT-GQCTYLIASA-O	[NH3+]CCCCNC(=O)\\C=C\\c1ccc(O)c(O)c1	251.30160				formula	C13H19N2O3
chebi:41317				4-\{5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-furyl\}-N-methylbenzenesulfonamide		4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-N-methylbenzenesulfonamide	FJJJERLTHDXEPT-JYRVWZFOSA-N	4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE	[H]\\N=C1/S\\C(C(=O)N1[H])=C(\\[H])c1oc(c([H])c1[H])-c1c([H])c([H])c(c([H])c1[H])S(=O)(=O)N([H])C([H])([H])[H]	363.41354	InChI=1S/C15H13N3O4S2/c1-17-24(20,21)11-5-2-9(3-6-11)12-7-4-10(22-12)8-13-14(19)18-15(16)23-13/h2-8,17H,1H3,(H2,16,18,19)/b13-8-	C15H13N3O4S2		chebi:35358		pdbechem	C75;	;formula	C15H13N3O4S2
chebi:16481		chebi:7097	chebi:21483	chebi:12536		N-(hydroxymethyl)urea		C2H6N2O2	NC(=O)NCO	N-(Hydroxymethyl)urea	1-(hydroxymethyl)urea	methylolurea	mono(hydroxymethyl)urea	InChI=1S/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6)	VGGLHLAESQEWCR-UHFFFAOYSA-N	methylol urea	(hydroxymethyl)urea	monomethylolurea	90.08132	N-(hydroxymethyl)urea				beilstein	1743129;	;kegg	C06384;	;formula	C2H6N2O2;	;gmelin	693876;	;cas	1000-82-4;	;patent	US3976465	US4599102	US4318729;	;reaxys	1743129
chebi:69259				nigerapyrone D		C14H16O4	InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+	COc1cc(\\C=C\\C(C)=C\\C(C)=O)oc(=O)c1C	QNRKTRKCMAQCAK-SBIWHPGTSA-N	4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dien-1-yl]-2H-pyran-2-one	248.27440		chebi:51867	chebi:75885		reaxys	21856160;	;formula	C14H16O4;	;pmid	21774474
chebi:68985				Jadomycin DNL		549.56840	YMBCQAMVBMTDAL-BEJQPSFTSA-N	C30H31NO9	InChI=1S/C30H31NO9/c1-4-5-8-17-30(37)40-29-16-10-13(2)11-18(32)22(16)24-25(31(17)29)28(36)23-15(27(24)35)7-6-9-20(23)39-21-12-19(33)26(34)14(3)38-21/h6-7,9-11,14,17,19,21,26,29,32-34H,4-5,8,12H2,1-3H3/t14-,17+,19+,21-,26-,29?/m0/s1	CCCC[C@H]1N2C(OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)cccc2C1=O				pmid	22050382;	;formula	C30H31NO9
chebi:17438		chebi:7709	chebi:21947	chebi:12706		O-beta-D-xylosylzeatin		2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-yl beta-D-xylopyranoside	C15H21N5O5	C\\C(CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)=C\\CNc1ncnc2[nH]cnc12	O-beta-D-Xylosylzeatin	351.35794	BTXBYCHDVZGXMF-IEDJDMPFSA-N	O-beta-D-Xyloxylzeatin	InChI=1S/C15H21N5O5/c1-8(4-24-15-12(23)11(22)9(21)5-25-15)2-3-16-13-10-14(18-6-17-10)20-7-19-13/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H2,16,17,18,19,20)/b8-2-/t9-,11+,12-,15-/m1/s1	O-beta-D-xylosylzeatin		chebi:27926		kegg	C03300;	;formula	C15H21N5O5
chebi:101989				2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		396.480	C1C[C@@H]2[C@H](COC[C@H](CN2)O)O[C@@H]1CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	InChI=1S/C23H28N2O4/c26-19-13-24-21-11-10-20(29-22(21)15-28-14-19)12-23(27)25-18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,19-22,24,26H,10-15H2,(H,25,27)/t19-,20-,21+,22-/m0/s1	UTTUQCGEIXLGEI-KJJMTIBFSA-N	C23H28N2O4				lincs	LSM-13350;	;formula	C23H28N2O4
chebi:107106				1-(tert-butylamino)-3-[3-(trifluoromethyl)phenyl]thiourea		CC(C)(C)NNC(=S)NC1=CC=CC(=C1)C(F)(F)F	C12H16F3N3S	FJCYFMUEKMQFSY-UHFFFAOYSA-N	InChI=1S/C12H16F3N3S/c1-11(2,3)18-17-10(19)16-9-6-4-5-8(7-9)12(13,14)15/h4-7,18H,1-3H3,(H2,16,17,19)	291.337				lincs	LSM-18460;	;formula	C12H16F3N3S
chebi:1794				4-Carboxy-2-oxo-3-hexenedioate		POTZSFVTPSBXLW-IWQZZHSRSA-N	C7H6O7	4-Carboxy-2-oxo-3-hexenedioate	OC(=O)C\\C(=C\\C(=O)C(O)=O)C(O)=O	202.119	InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/b3-1-				kegg	C05364;	;formula	C7H6O7
chebi:1642				3-Oxohexanoyl-[acp]		3-Oxohexanoyl-[acp]	C6H9O2SR	CCCC(=O)CC(=O)S[*]	3-Oxohexanoyl-[acyl-carrier protein]		chebi:84646		kegg	C05746;	;formula	C6H9O2SR
chebi:28849		chebi:7474	chebi:20521		naphthazarin		RQNVIKXOOKXAJQ-UHFFFAOYSA-N	C10H6O4	Oc1ccc(O)c2C(=O)C=CC(=O)c12	190.15220	5,8-dihydroxy-1,4-naphthoquinone	5,8-dihydroxy-1,4-naphthalenedione	naphthazarone	5,8-dihydroxy-1,4-naphthosemiquinone	InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H	5,8-dihydroxynaphthoquinone	naphthazarine		chebi:132157		wikipedia	5\,8-Dihydroxy-1\,4-naphthoquinone;	;kegg	C01938;	;formula	C10H6O4;	;cas	475-38-7;	;pmid	21904775	21667044	2435285	15644912	22513651	16019186	17432383	18309277	24587235	23537652	11667447;	;knapsack	C00002846;	;reaxys	880561
chebi:122876				2-[(1R,3S,4aS,9aR)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		InChI=1S/C21H28N2O6/c24-11-18-20-16(9-14(28-18)10-19(25)26)15-8-13(6-7-17(15)29-20)23-21(27)22-12-4-2-1-3-5-12/h6-8,12,14,16,18,20,24H,1-5,9-11H2,(H,25,26)(H2,22,23,27)/t14-,16-,18+,20+/m0/s1	C21H28N2O6	C1CCC(CC1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)O	BVUMLAQBIXIYMI-LBLLVPRASA-N	404.458				lincs	LSM-34319;	;formula	C21H28N2O6
chebi:45180				3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(2-\{[2-(hydroxymethyl)phenyl]sulfanyl\}benzyl)benzamide		3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(2-{[2-(hydroxymethyl)phenyl]sulfanyl}benzyl)benzamide	499.54562	3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-[2-(2-(HYDROXYMETHYL-PHENYLSULFANYL)-BENZYL]-BENZAMIDE	C25H21N7O3S		chebi:22702		pdbechem	PSB;	;formula	C25H21N7O3S
chebi:128096				(7R)-7-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		C1CC(=O)N[C@@H](COCC2=CN(C1)N=N2)CC3=CC=CC=C3	InChI=1S/C16H20N4O2/c21-16-7-4-8-20-10-15(18-19-20)12-22-11-14(17-16)9-13-5-2-1-3-6-13/h1-3,5-6,10,14H,4,7-9,11-12H2,(H,17,21)/t14-/m1/s1	C16H20N4O2	300.356	SMEGXRGRDNJMDW-CQSZACIVSA-N		chebi:24995		lincs	LSM-39652;	;formula	C16H20N4O2
chebi:64945				sn-glycero-3-phosphoserine		N[C@@H](COP(O)(=O)OC[C@H](O)CO)C(O)=O	InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/t4-,5+/m1/s1	C6H14NO8P	sn-glyceryl-3-phosphoserine	sn-glycerol 3-phosphoserine	ZWZWYGMENQVNFU-UHNVWZDZSA-N	259.15100	O-{[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}-L-serine		chebi:62013		reaxys	1714603;	;formula	C6H14NO8P
chebi:93507				2-[[7-methyl-6-[(phenylmethyl)amino]-2-purinyl]amino]ethanol		298.344	InChI=1S/C15H18N6O/c1-21-10-18-14-12(21)13(19-15(20-14)16-7-8-22)17-9-11-5-3-2-4-6-11/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)	C15H18N6O	WOQKMUDQRKXVLO-UHFFFAOYSA-N	CN1C=NC2=C1C(=NC(=N2)NCCO)NCC3=CC=CC=C3		chebi:35666		lincs	LSM-3930;	;formula	C15H18N6O
chebi:33621				dialuminium(1+)		FTMHZEODMLVFLK-UHFFFAOYSA-N	[Al2](+)	Al2	Al2(+)	InChI=1S/2Al/q;+1	dialuminium(1+)	[Al]=[Al+]	53.96308		chebi:33630		gmelin	461;	;formula	Al2
chebi:36020				dotriacontane		450.86644	bicetyl	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3	QHMGJGNTMQDRQA-UHFFFAOYSA-N	dotriacontane	C32H66	CH3-[CH2]30-CH3	n-dotriacontane		chebi:83563		cas	544-85-4;	;beilstein	1783260;	;formula	C32H66
chebi:114460				N-[(3,5-dimethyl-1-phenyl-4-pyrazolyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide		479.578	XUTSBRXEULOVTP-UHFFFAOYSA-N	InChI=1S/C23H21N5O3S2/c1-16-20(17(2)28(26-16)18-9-4-3-5-10-18)15-24-25-23(29)19-11-6-7-12-21(19)27-33(30,31)22-13-8-14-32-22/h3-15,27H,1-2H3,(H,25,29)	CC1=C(C(=NN1C2=CC=CC=C2)C)C=NNC(=O)C3=CC=CC=C3NS(=O)(=O)C4=CC=CS4	C23H21N5O3S2				lincs	LSM-25921;	;formula	C23H21N5O3S2
chebi:92105				3-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-yl]-1,1-diethylurea		JOAHPSVPXZTVEP-QGPMSJSTSA-N	InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16-,18-/m1/s1	C20H28N4O	340.463	CCN(CC)C(=O)N[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C				lincs	LSM-2104;	;formula	C20H28N4O
chebi:34616				cefoselis sulfate		Cefoselis sulfate	FK 037	C19H22N8O6S2.H2O4S				cas	122841-12-7;	;kegg	D02232;	;formula	C19H22N8O6S2.H2O4S
chebi:128973				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		628.802	YQEYOYLPOAGOMK-NUHOQHIVSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO	C37H48N4O5	InChI=1S/C37H48N4O5/c1-27-23-41(28(2)26-42)37(44)22-32-21-33(38-36(43)15-16-40-17-19-45-20-18-40)13-14-34(32)46-35(27)25-39(3)24-29-9-11-31(12-10-29)30-7-5-4-6-8-30/h4-14,21,27-28,35,42H,15-20,22-26H2,1-3H3,(H,38,43)/t27-,28+,35+/m1/s1				lincs	LSM-40525;	;formula	C37H48N4O5
chebi:131006				N-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		724.712	C35H44Cl2FN3O6S	UFTUBZJHXRESLK-MEEIBLSFSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl	InChI=1S/C35H44Cl2FN3O6S/c1-23-19-41(24(2)22-42)35(43)30-18-28(39-48(44,45)29-12-9-27(38)10-13-29)11-15-33(30)47-25(3)7-5-6-16-46-34(23)21-40(4)20-26-8-14-31(36)32(37)17-26/h8-15,17-18,23-25,34,39,42H,5-7,16,19-22H2,1-4H3/t23-,24+,25-,34+/m0/s1		chebi:24995		lincs	LSM-42554;	;formula	C35H44Cl2FN3O6S
chebi:109130				1-[3-[2-cyano-3-(2-furanylmethylamino)-3-oxoprop-1-enyl]-4-oxo-2-pyrido[1,2-a]pyrimidinyl]-4-piperidinecarboxamide		C23H22N6O4	InChI=1S/C23H22N6O4/c24-13-16(22(31)26-14-17-4-3-11-33-17)12-18-21(28-9-6-15(7-10-28)20(25)30)27-19-5-1-2-8-29(19)23(18)32/h1-5,8,11-12,15H,6-7,9-10,14H2,(H2,25,30)(H,26,31)	C1CN(CCC1C(=O)N)C2=C(C(=O)N3C=CC=CC3=N2)C=C(C#N)C(=O)NCC4=CC=CO4	UARMNPWMAZWTCH-UHFFFAOYSA-N	446.459				lincs	LSM-20528;	;formula	C23H22N6O4
chebi:108320				LSM-19696		YRQAAFSLEDBOMM-UHFFFAOYSA-N	C19H13F3N2O4S	COC1=CC(=C(C=C1)OC)C2=NC3=C(C(=C2)C(F)(F)F)C4=C(S3)C(=CC(=O)N4)O	422.380	InChI=1S/C19H13F3N2O4S/c1-27-8-3-4-13(28-2)9(5-8)11-6-10(19(20,21)22)15-16-17(29-18(15)23-11)12(25)7-14(26)24-16/h3-7H,1-2H3,(H2,24,25,26)				lincs	LSM-19696;	;formula	C19H13F3N2O4S
chebi:114270				5-bromo-3-[[3-(3,3-dimethyl-1-piperidinyl)-1-oxopropyl]amino]-1H-indole-2-carboxylic acid ethyl ester		InChI=1S/C21H28BrN3O3/c1-4-28-20(27)19-18(15-12-14(22)6-7-16(15)23-19)24-17(26)8-11-25-10-5-9-21(2,3)13-25/h6-7,12,23H,4-5,8-11,13H2,1-3H3,(H,24,26)	AOWDMULDHNLFER-UHFFFAOYSA-N	CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Br)NC(=O)CCN3CCCC(C3)(C)C	C21H28BrN3O3	450.370		chebi:46867		lincs	LSM-25730;	;formula	C21H28BrN3O3
chebi:105643				5-methoxy-3-methyl-1H-indole-2-carboxylic acid ethyl ester		MZBGNUFRAXDPAT-UHFFFAOYSA-N	233.264	C13H15NO3	InChI=1S/C13H15NO3/c1-4-17-13(15)12-8(2)10-7-9(16-3)5-6-11(10)14-12/h5-7,14H,4H2,1-3H3	CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)OC)C		chebi:46867		lincs	LSM-17006;	;formula	C13H15NO3
chebi:88075				trisialodiglycosylceramide(3-)				chebi:79346		formula	
chebi:72205				phosphatidylserine O-40:1(1-)		PS O-40:1	PS(O-40:1)	C46H89NO9P	831.1739	phosphatidylserine(O-40:1)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C46H89NO9P
chebi:108519				LSM-19894		C22H21N5O	IYSGUMXLGINQIO-UHFFFAOYSA-N	371.436	CCC1(CC2=CC=CC=C2C3=C1C(=O)N(C4=NN=NN34)CC5=CC=CC=C5)C	InChI=1S/C22H21N5O/c1-3-22(2)13-16-11-7-8-12-17(16)19-18(22)20(28)26(21-23-24-25-27(19)21)14-15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3				lincs	LSM-19894;	;formula	C22H21N5O
chebi:102169				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyl-1-triazolyl)ethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide		C1C[C@@H]([C@@H](O[C@H]1CCN2C=C(N=N2)C3=CC=CC=C3)CO)NC(=O)CC4=CC=CC=N4	HKZRXKNGDCOEMV-URVUXULASA-N	421.493	C23H27N5O3	InChI=1S/C23H27N5O3/c29-16-22-20(25-23(30)14-18-8-4-5-12-24-18)10-9-19(31-22)11-13-28-15-21(26-27-28)17-6-2-1-3-7-17/h1-8,12,15,19-20,22,29H,9-11,13-14,16H2,(H,25,30)/t19-,20+,22+/m1/s1				lincs	LSM-13527;	;formula	C23H27N5O3
chebi:106532				N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		445.596	C25H39N3O4	InChI=1S/C25H39N3O4/c1-17-14-27(3)18(2)16-32-22-13-20(26-24(29)19-9-7-6-8-10-19)11-12-21(22)25(30)28(4)15-23(17)31-5/h11-13,17-19,23H,6-10,14-16H2,1-5H3,(H,26,29)/t17-,18+,23+/m1/s1	VAJTWMVZCANAHM-STSQHVNTSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-17890;	;formula	C25H39N3O4
chebi:115554				2,6-dimethyl-4-[1-(2-naphthalenylsulfonyl)-4-piperidinyl]morpholine		CC1CN(CC(O1)C)C2CCN(CC2)S(=O)(=O)C3=CC4=CC=CC=C4C=C3	AJKSWRPZYOXMGP-UHFFFAOYSA-N	388.526	C21H28N2O3S	InChI=1S/C21H28N2O3S/c1-16-14-22(15-17(2)26-16)20-9-11-23(12-10-20)27(24,25)21-8-7-18-5-3-4-6-19(18)13-21/h3-8,13,16-17,20H,9-12,14-15H2,1-2H3				lincs	LSM-27011;	;formula	C21H28N2O3S
chebi:68230				(11S,14S)-Cyclo-(L-Trp-L-Phe)		(3S,6S)-3-Benzyl-6-(1H-indol-3-ylmethyl)-2,5-piperazinedione	O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccccc1	InChI=1S/C20H19N3O2/c24-19-17(10-13-6-2-1-3-7-13)22-20(25)18(23-19)11-14-12-21-16-9-5-4-8-15(14)16/h1-9,12,17-18,21H,10-11H2,(H,22,25)(H,23,24)/t17-,18-/m0/s1	333.38380	CUVKAUWOMPJEMI-ROUUACIJSA-N	C20H19N3O2				pmid	21718031;	;formula	C20H19N3O2
chebi:121064				2-furancarboxylic acid [2-(cyclohexylamino)-2-oxo-1-phenylethyl] ester		C19H21NO4	InChI=1S/C19H21NO4/c21-18(20-15-10-5-2-6-11-15)17(14-8-3-1-4-9-14)24-19(22)16-12-7-13-23-16/h1,3-4,7-9,12-13,15,17H,2,5-6,10-11H2,(H,20,21)	MHIKKOAYWFREPC-UHFFFAOYSA-N	C1CCC(CC1)NC(=O)C(C2=CC=CC=C2)OC(=O)C3=CC=CO3	327.375		chebi:33308		lincs	LSM-32507;	;formula	C19H21NO4
chebi:106275				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@H](C)CO	QDRMLRNWHHCLDG-GLDPYIMESA-N	InChI=1S/C27H31N5O4/c1-18-14-32(19(2)16-33)27(35)23-10-21(22-11-28-17-29-12-22)13-30-26(23)36-24(18)15-31(3)25(34)9-20-7-5-4-6-8-20/h4-8,10-13,17-19,24,33H,9,14-16H2,1-3H3/t18-,19+,24-/m0/s1	489.567	C27H31N5O4		chebi:22160		lincs	LSM-17636;	;formula	C27H31N5O4
chebi:18246		chebi:3529	chebi:10812	chebi:23063		(1->4)-beta-D-glucan		(1,4-beta-D-glucosyl)n	(1->4)-beta-D-glucopyranan	Cellulose	(1,4-beta-D-Glucosyl)n+1	1,4-beta-D-Glucan	(C6H10O5)nH2O	(1,4-beta-D-Glucosyl)n	(1,4-beta-D-Glucosyl)n-1		chebi:28793		cas	9004-34-6;	;kegg	G10481	D00093	C00760;	;hmdb	HMDB06944;	;formula	(C6H10O5)nH2O
chebi:92255				(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol		COC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	MFMQRDLLSRLUJY-YMQHIKHWSA-N	InChI=1S/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/t17-,18-,19+,20-,21-/m1/s1	C21H24O8	404.411				lincs	LSM-2307;	;formula	C21H24O8
chebi:93963				1-(3-acetylphenyl)-3-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]-3-pyrazolyl]urea		InChI=1S/C19H15BrClFN4O2/c1-11(27)12-4-2-5-13(8-12)23-19(28)24-18-15(20)10-26(25-18)9-14-16(21)6-3-7-17(14)22/h2-8,10H,9H2,1H3,(H2,23,24,25,28)	FLHRFAHRPMGLLD-UHFFFAOYSA-N	465.704	C19H15BrClFN4O2	CC(=O)C1=CC(=CC=C1)NC(=O)NC2=NN(C=C2Br)CC3=C(C=CC=C3Cl)F		chebi:76224		lincs	LSM-4546;	;formula	C19H15BrClFN4O2
chebi:81861				Forchlorfenuron		InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)	C12H10ClN3O	247.68000	Clc1cc(NC(=O)Nc2ccccc2)ccn1	GPXLRLUVLMHHIK-UHFFFAOYSA-N				cas	68157-60-8;	;pdbechem	245;	;kegg	C18604;	;formula	C12H10ClN3O
chebi:64533				phosphatidylcholine O-40:6		PC O-40:6	phosphatidylcholine(O-40:6)	GPCho(O-40:6)	PC(O-40:6)	C48H86NO7P	820.17270	[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC		chebi:68489		pmid	19347970;	;formula	C48H86NO7P
chebi:7948				Pedunculagin		InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34?/m1/s1	Pedunculagin	C34H24O22	784.543	IYMHVUYNBVWXKH-ZITZVVOASA-N	OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12				cas	7045-42-3;	;kegg	C10236;	;knapsack	C00002932;	;formula	C34H24O22
chebi:27710		chebi:23710	chebi:4526		diethyl sulfide		Ethyl thioether	3-Thiapentane	(C2H5)2S	Ethylthioethane	Ethyl sulfide	LJSQFQKUNVCTIA-UHFFFAOYSA-N	1-(Ethylsulfanyl)ethane	Diethylthioether	1,1'-Thiobisethane	Diethyl sulfide	1,1'-sulfanediyldiethane	Diethyl thioether	90.18820	C4H10S	CCSCC	Diethyl sulphide	Ethyl monosulfide	InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3	Thioethyl ether		chebi:23996		wikipedia	Diethyl_sulfide;	;beilstein	1696909;	;kegg	C02272;	;hmdb	HMDB31666;	;formula	C4H10S;	;gmelin	1915;	;cas	352-93-2;	;reaxys	1696909;	;pmid	16233376	24140876
chebi:114062				2-cyclopropyl-N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		InChI=1S/C26H38N2O5S/c1-18(2)7-6-8-21-11-12-25-23(13-21)33-24(16-27(5)26(30)14-22-9-10-22)19(3)15-28(20(4)17-29)34(25,31)32/h11-13,18-20,22,24,29H,7,9-10,14-17H2,1-5H3/t19-,20-,24-/m0/s1	490.657	RFSJWOMDBGLSJS-SKPFHBQLSA-N	C26H38N2O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@H]1CN(C)C(=O)CC3CC3)[C@@H](C)CO		chebi:35618		lincs	LSM-25494;	;formula	C26H38N2O5S
chebi:126865				[(1R)-7-methoxy-9-methyl-2-methylsulfonyl-1'-(4-oxanylmethyl)-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		INWARQYYCUDDQJ-FQEVSTJZSA-N	C23H33N3O5S	463.592	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)CC5CCOCC5)S(=O)(=O)C)CO	InChI=1S/C23H33N3O5S/c1-24-19-10-17(30-2)4-5-18(19)21-22(24)20(12-27)26(32(3,28)29)15-23(21)13-25(14-23)11-16-6-8-31-9-7-16/h4-5,10,16,20,27H,6-9,11-15H2,1-3H3/t20-/m0/s1				lincs	LSM-38428;	;formula	C23H33N3O5S
chebi:120981				1-anilino-3-[4-(3-anilino-2-hydroxypropoxy)phenoxy]-2-propanol		InChI=1S/C24H28N2O4/c27-21(15-25-19-7-3-1-4-8-19)17-29-23-11-13-24(14-12-23)30-18-22(28)16-26-20-9-5-2-6-10-20/h1-14,21-22,25-28H,15-18H2	408.491	C24H28N2O4	JMWPJVLDRFGSNE-UHFFFAOYSA-N	C1=CC=C(C=C1)NCC(COC2=CC=C(C=C2)OCC(CNC3=CC=CC=C3)O)O		chebi:35618		lincs	LSM-32424;	;formula	C24H28N2O4
chebi:107240				2-[[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]thio]methyl]benzonitrile		InChI=1S/C22H18N4S/c1-14-9-19-20(10-15(14)2)26-22(25-19)17-7-8-21(24-12-17)27-13-18-6-4-3-5-16(18)11-23/h3-10,12H,13H2,1-2H3,(H,25,26)	C22H18N4S	370.472	CC1=CC2=C(C=C1C)N=C(N2)C3=CN=C(C=C3)SCC4=CC=CC=C4C#N	GJBUWOBBKMDOGW-UHFFFAOYSA-N				lincs	LSM-18594;	;formula	C22H18N4S
chebi:99749				2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide		XLYDKAUYLYXOHP-FHWLQOOXSA-N	InChI=1S/C21H23N3O4/c25-14-19-18(24-20(26)11-15-5-4-10-22-13-15)9-8-17(28-19)12-21(27)23-16-6-2-1-3-7-16/h1-10,13,17-19,25H,11-12,14H2,(H,23,27)(H,24,26)/t17-,18-,19-/m0/s1	C21H23N3O4	381.426	C1=CC=C(C=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)CC3=CN=CC=C3		chebi:13248		lincs	LSM-11128;	;formula	C21H23N3O4
chebi:72165				phosphatidylserine O-28:3(1-)		C34H61NO9P	PS(O-28:3)	phosphatidylserine(O-28:3)	PS O-28:3	658.8232	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C34H61NO9P
chebi:123410				8-[[4-[2-furanyl(oxo)methyl]-1-piperazinyl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione		InChI=1S/C25H28N6O4/c1-17-7-4-5-8-18(17)15-31-20(26-22-21(31)24(33)28(3)25(34)27(22)2)16-29-10-12-30(13-11-29)23(32)19-9-6-14-35-19/h4-9,14H,10-13,15-16H2,1-3H3	CC1=CC=CC=C1CN2C(=NC3=C2C(=O)N(C(=O)N3C)C)CN4CCN(CC4)C(=O)C5=CC=CO5	C25H28N6O4	YVUYRLYPJGYXHU-UHFFFAOYSA-N	476.529				lincs	LSM-34852;	;formula	C25H28N6O4
chebi:50002				undecafluorodiantimonate(1-)		[F5Sb-F-SbF5](-)	F[Sb-](F)(F)(F)(F)[F+][Sb-](F)(F)(F)(F)F	F11Sb2	JRDMQOXNRIWIBJ-UHFFFAOYSA-D	[(SbF5)2(mu-F)](-)	452.50244	undecafluorodiantimonate(V)	mu-fluorido-bis(pentafluoridoantimonate)(1-)	InChI=1S/10FH.F.2Sb/h10*1H;;;/q;;;;;;;;;;+1;2*+4/p-10	[Sb2F11](-)				gmelin	306428;	;formula	F11Sb2
chebi:59821				(1R,2S,1'R,2'S)-doxacurium chloride		APADFLLAXHIMFU-QLLVEZNJSA-L	InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2/t39-,40-,57-,58-;;/m1../s1	[Cl-].[Cl-].COc1cc(C[C@@H]2c3c(CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC	C56H78Cl2N2O16	(1R,2S;1R,2S)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium chloride, succinate (2:1)	(1R,2S,1'R,2'S)-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium] dichloride	1106.12800				formula	C56H78Cl2N2O16
chebi:27971		chebi:993	chebi:19446		2-aminoisobutyric acid		alpha-methylalanine	alpha-aminoisobutyric acid	C4H9NO2	2-methylalanine	2-Amino-2-methylpropanoate	2-Aminoisobutyric acid	alpha,alpha-dimethylglycine	2MA	103.11980	2-amino-2-methylpropanoic acid	2-amino-2-methylpropionic acid	alpha-aminoisobutanoic acid	Aib	FUOOLUPWFVMBKG-UHFFFAOYSA-N	AIB	InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)	CC(C)(N)C(O)=O	2,2-dimethylglycine		chebi:16228		beilstein	506496;	;pdbechem	AIB;	;kegg	C03665;	;gmelin	217765;	;formula	C4H9NO2;	;cas	62-57-7;	;drugbank	DB02952;	;pmid	2506616	7106860	14234784
chebi:121699				2-methyl-N-(2,4,6-trimethylphenyl)-3-furancarboxamide		LSIWXDPULIKEFZ-UHFFFAOYSA-N	CC1=CC(=C(C(=C1)C)NC(=O)C2=C(OC=C2)C)C	C15H17NO2	InChI=1S/C15H17NO2/c1-9-7-10(2)14(11(3)8-9)16-15(17)13-5-6-18-12(13)4/h5-8H,1-4H3,(H,16,17)	243.302				lincs	LSM-33142;	;formula	C15H17NO2
chebi:89801				4-Hexen-3-one		4-Hexen-3-one, predominantly trans	98.143	2-Hexene-4-one	C/C=C/C(CC)=O	(E)-CH3CH=CHC(=O)C2H5	(4E)-hex-4-en-3-one	(4E)-4-Hexen-3-one	C6H10O	FEWIGMWODIRUJM-HWKANZROSA-N	InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3/b5-3+	FEMA 3352	4-Hexene-3-one	2-Hexen-4-one				cas	2497-21-4;	;hmdb	HMDB35239;	;pmid	23454028;	;formula	C6H10O
chebi:70356				Eriocasin B, (rel)-		C20H28O4	InChI=1S/C20H28O4/c1-11(10-21)12-5-6-14-13(9-12)16(23)17(24)18-19(2,3)15(22)7-8-20(14,18)4/h10,12,15,17-18,22,24H,1,5-9H2,2-4H3/t12-,15-,17-,18-,20+/m1/s1	KHXPUTCGVCTBNK-IBKORDLPSA-N	rel-3alpha,6beta-dihydroxy-7,16-dioxo-ent-abieta-8(9),15(17)-diene	[H][C@]12[C@H](O)C(=O)C3=C(CC[C@H](C3)C(=C)C=O)[C@]1(C)CC[C@@H](O)C2(C)C	332.43390				pmid	20949916;	;formula	C20H28O4
chebi:126100				(1R)-2-acetyl-N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		GCLZSVQZAJNLBF-QFIPXVFZSA-N	C26H28F2N4O4	InChI=1S/C26H28F2N4O4/c1-15(34)32-14-26(23-18-5-4-17(36-2)12-21(18)29-24(23)22(32)13-33)7-9-31(10-8-26)25(35)30-20-6-3-16(27)11-19(20)28/h3-6,11-12,22,29,33H,7-10,13-14H2,1-2H3,(H,30,35)/t22-/m0/s1	498.523	CC(=O)N1CC2(CCN(CC2)C(=O)NC3=C(C=C(C=C3)F)F)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC				lincs	LSM-37667;	;formula	C26H28F2N4O4
chebi:70347				Hirsutalin H, (rel)-		[H][C@]12C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]([H])(CCC(=C)[C@]21[H])[C@@H](C)COC(C)=O	InChI=1S/C26H42O7/c1-7-8-21(29)33-26(6)12-11-20(28)25(5,30)13-19-22-15(2)9-10-18(23(22)24(26)32-19)16(3)14-31-17(4)27/h16,18-20,22-24,28,30H,2,7-14H2,1,3-6H3/t16-,18+,19+,20-,22+,23+,24+,25-,26+/m0/s1	IJROBFJVCCDEKL-IQDBQWTNSA-N	C26H42O7	466.60750		chebi:50477		pmid	20979397;	;formula	C26H42O7
chebi:69002				dysolenticin F		500.75290	ODYWIKPNSKWRFZ-SZDISNEQSA-N	InChI=1S/C32H52O4/c1-9-34-32(26-28(4,5)36-26)18-20(19-35-32)21-12-16-31(8)23-10-11-24-27(2,3)25(33)14-15-29(24,6)22(23)13-17-30(21,31)7/h10,20-22,24-26,33H,9,11-19H2,1-8H3/t20?,21-,22-,24-,25+,26+,29+,30-,31+,32+/m0/s1	CCO[C@@]1(CC(CO1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)[C@@H]1OC1(C)C	C32H52O4	(3alpha,13alpha,14beta,17alpha,20xi,23R,24S)-23-ethoxy-21,23:24,25-diepoxylanost-7-en-3-ol		chebi:32955		pmid	21954912;	;formula	C32H52O4;	;reaxys	22011338
chebi:121738				2-phenoxy-N-(2-pyridinylmethylideneamino)propanamide		CC(C(=O)NN=CC1=CC=CC=N1)OC2=CC=CC=C2	InChI=1S/C15H15N3O2/c1-12(20-14-8-3-2-4-9-14)15(19)18-17-11-13-7-5-6-10-16-13/h2-12H,1H3,(H,18,19)	C15H15N3O2	VLBHKSYLCYABGB-UHFFFAOYSA-N	269.299		chebi:35618		lincs	LSM-33181;	;formula	C15H15N3O2
chebi:52017				dicloxacillin(1-)		YFAGHNZHGGCZAX-JKIFEVAISA-M	C19H16Cl2N3O5S	469.31800	6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylate	(2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C([O-])=O	InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-1/t13-,14+,17-/m1/s1		chebi:51356		beilstein	4773354;	;formula	C19H16Cl2N3O5S
chebi:79799				2,4-Dinitro-1-(3-nitrophenoxy)benzene		305.19990	SFBYLUNXRRSEEP-UHFFFAOYSA-N	2,4-Dinitro-3'-nitrodiphenyl ether	C12H7N3O7	InChI=1S/C12H7N3O7/c16-13(17)8-2-1-3-10(6-8)22-12-5-4-9(14(18)19)7-11(12)15(20)21/h1-7H	[O-][N+](=O)c1cccc(Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)c1		chebi:35618		kegg	C15297;	;formula	C12H7N3O7
chebi:107274				2-(4-fluorophenyl)-8-methylindolizine		225.261	CNIVDJYOMJXRKT-UHFFFAOYSA-N	InChI=1S/C15H12FN/c1-11-3-2-8-17-10-13(9-15(11)17)12-4-6-14(16)7-5-12/h2-10H,1H3	C15H12FN	CC1=CC=CN2C1=CC(=C2)C3=CC=C(C=C3)F				lincs	LSM-18628;	;formula	C15H12FN
chebi:51300				anthracene-2,3-dinitrile		228.24820	InChI=1S/C16H8N2/c17-9-15-7-13-5-11-3-1-2-4-12(11)6-14(13)8-16(15)10-18/h1-8H	ZDOLIEFMOFUAHC-UHFFFAOYSA-N	N#Cc1cc2cc3ccccc3cc2cc1C#N	C16H8N2	anthracene-2,3-dicarbonitrile		chebi:51303	chebi:51299		beilstein	7874660;	;formula	C16H8N2
chebi:88988				DG(18:4(6Z,9Z,12Z,15Z)/20:0/0:0)		Diacylglycerol(18:4w3/20:0)	Diacylglycerol	DG(18:4w3/20:0)	Diglyceride	(2S)-1-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl icosanoate	DAG(18:4w3/20:0)	Diacylglycerol(18:4/20:0)	1-Stearidonoyl-2-arachidonyl-sn-glycerol	645.009	InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,25,27,39,42H,3-5,7,9-11,13,15-17,19-20,22-24,26,28-38H2,1-2H3/b8-6-,14-12-,21-18-,27-25-/t39-/m0/s1	O(C[C@](CO)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])C(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	DG(18:4/20:0)	DAG(18:4n3/20:0)	DAG(18:4/20:0)	DG(38:4)	GEYARLCHXWOFLJ-YAEQCQLYSA-N	C41H72O5	Diacylglycerol(18:4n3/20:0)	Diacylglycerol(38:4)	DG(18:4n3/20:0)	DAG(38:4)		chebi:18035		hmdb	HMDB07339;	;pmid	20671299;	;formula	C41H72O5
chebi:107535				N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamic acid ethyl ester		QVLHJLUCXFPSDD-UHFFFAOYSA-N	C13H15N3O4S	InChI=1S/C13H15N3O4S/c1-4-20-13(17)14-12-16-15-11(21-12)8-5-6-9(18-2)10(7-8)19-3/h5-7H,4H2,1-3H3,(H,14,16,17)	309.342	CCOC(=O)NC1=NN=C(S1)C2=CC(=C(C=C2)OC)OC		chebi:51681		lincs	LSM-18891;	;formula	C13H15N3O4S
chebi:91701				N-[(5-chloro-8-hydroxy-7-quinolinyl)-cyclopropylmethyl]acetamide		290.745	CC(=O)NC(C1CC1)C2=CC(=C3C=CC=NC3=C2O)Cl	MWBPUFDYIDUJIE-UHFFFAOYSA-N	C15H15ClN2O2	InChI=1S/C15H15ClN2O2/c1-8(19)18-13(9-4-5-9)11-7-12(16)10-3-2-6-17-14(10)15(11)20/h2-3,6-7,9,13,20H,4-5H2,1H3,(H,18,19)				lincs	LSM-1551;	;formula	C15H15ClN2O2
chebi:93313				N-(3-acetylphenyl)-5,7-dimethyl-3-pyrazolo[1,5-a]pyrimidinecarboxamide		CC1=CC(=NC2=C(C=NN12)C(=O)NC3=CC=CC(=C3)C(=O)C)C	InChI=1S/C17H16N4O2/c1-10-7-11(2)21-16(19-10)15(9-18-21)17(23)20-14-6-4-5-13(8-14)12(3)22/h4-9H,1-3H3,(H,20,23)	C17H16N4O2	308.335	KDXQSDAPHUEXSJ-UHFFFAOYSA-N				lincs	LSM-3670;	;formula	C17H16N4O2
chebi:106337				N-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@@H](C)CO	C27H36N2O6S2	InChI=1S/C27H36N2O6S2/c1-19-9-12-24(13-10-19)36(31,32)28(4)17-26-20(2)16-29(21(3)18-30)37(33,34)27-14-11-23(15-25(27)35-26)22-7-5-6-8-22/h7,9-15,20-21,26,30H,5-6,8,16-18H2,1-4H3/t20-,21-,26+/m0/s1	ZNXYRHHWSDGXHP-ISJBWFOZSA-N	548.718		chebi:35358		lincs	LSM-17697;	;formula	C27H36N2O6S2
chebi:29702				Undecylprodigiosin		InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12,14-19,26-27H,3-11,13H2,1-2H3/b24-18+	Undecylprodigiosin	2-((3-Methoxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-ylidene)methyl)-5-undecyl-1H-pyrrole	HIYSWASSDOXZLC-HKOYGPOVSA-N	C25H35N3O	CCCCCCCCCCCc1ccc(\\C=C2\\N=C(C=C\\2OC)c2ccc[nH]2)[nH]1	393.566				cas	52340-48-4;	;kegg	C12023;	;knapsack	C00018818	C00018035;	;formula	C25H35N3O
chebi:117605				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C29H41N3O5	511.654	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC	AOLQWFIMADKXQA-FEEANGJJSA-N	InChI=1S/C29H41N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,33H,8-10,15,17-19H2,1-4H3,(H,31,34)/t20-,21-,22+,27-/m0/s1		chebi:24995		lincs	LSM-29054;	;formula	C29H41N3O5
chebi:131090				N-[[(2R,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methylpropyl)-2-pyridinecarboxamide		395.496	CC(C)CN(C[C@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3	JYEONRJNSJJOQW-FDFHNCONSA-N	InChI=1S/C23H29N3O3/c1-16(2)13-25(23(29)19-11-7-8-12-24-19)14-20-22(18-9-5-4-6-10-18)21(15-27)26(20)17(3)28/h4-12,16,20-22,27H,13-15H2,1-3H3/t20-,21-,22+/m0/s1	C23H29N3O3				lincs	LSM-42638;	;formula	C23H29N3O3
chebi:65012				2-formamidophenyl-2'-thiazolylketone		[H]C(=O)Nc1ccccc1C(=O)c1nccs1	C11H8N2O2S	InChI=1S/C11H8N2O2S/c14-7-13-9-4-2-1-3-8(9)10(15)11-12-5-6-16-11/h1-7H,(H,13,14)	232.25800	BNYPSOBOWCDICB-UHFFFAOYSA-N	N-[2-(1,3-thiazole-2-carbonyl)phenyl]formamide		chebi:76224		reaxys	7131694;	;formula	C11H8N2O2S;	;pmid	19567706
chebi:67617				4'-epichaetoviridin F		CC[C@H](C)\\C=C\\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)CC)=C3C2=CO1	(6aS)-5-chloro-6a-methyl-9-[(2R)-2-methylbutanoyl]-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6H-furo[2,3-h]isochromene-6,8(6aH)-dione	C23H25ClO5	SPBQVEOEFQCPDM-YMWLQJPLSA-N	416.89500	InChI=1S/C23H25ClO5/c1-6-12(3)8-9-14-10-15-16(11-28-14)18-17(20(25)13(4)7-2)22(27)29-23(18,5)21(26)19(15)24/h8-13H,6-7H2,1-5H3/b9-8+/t12-,13+,23-/m0/s1		chebi:37581	chebi:51689		pmid	21548578;	;formula	C23H25ClO5;	;reaxys	21577523
chebi:63848				(24S)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al		434.65170	InChI=1S/C27H46O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h15-25,29-31H,5-14H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1	3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al	C27H46O4	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C=O	GDUNLMLXJUYQIN-MNABXBHASA-N		chebi:48734		formula	C27H46O4
chebi:51842				bromoketone		bromoketones		chebi:51838		formula	
chebi:79253				(3R,20R)-3,20-dihydroxyhenicosanoic acid		(3R,20R)-3,20-dihydroxyhenicosanoic acid	C[C@@H](O)CCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O	InChI=1S/C21H42O4/c1-19(22)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-20(23)18-21(24)25/h19-20,22-23H,2-18H2,1H3,(H,24,25)/t19-,20-/m1/s1	(3R,20R)-3,20-dihydroxyheneicosanoic acid	C21H42O4	SDVJFWYHVDNXTI-WOJBJXKFSA-N	358.55580		chebi:15904	chebi:61355	chebi:78954	chebi:35972		formula	C21H42O4
chebi:23776				dihydroxyacetophenone		dihydroxyacetophenones		chebi:24668		formula	
chebi:94875				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-thiophenesulfonamide		612.591	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=CS3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	IMPBBHMDJCWLCX-LLJLJFOGSA-N	C27H31Cl2N3O5S2	InChI=1S/C27H31Cl2N3O5S2/c1-17-13-32(18(2)16-33)27(34)20-6-4-7-23(30-39(35,36)25-8-5-11-38-25)26(20)37-24(17)15-31(3)14-19-9-10-21(28)22(29)12-19/h4-12,17-18,24,30,33H,13-16H2,1-3H3/t17-,18-,24+/m0/s1		chebi:35358		lincs	LSM-6094;	;formula	C27H31Cl2N3O5S2
chebi:15350		chebi:2407	chebi:46262		acetyl dihydrogen phosphate		monoacetyl phosphate	ACETYLPHOSPHATE	acetic phosphoric monoanhydride	C2H5O5P	InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)	acetylphosphoric acid	140.03186	acetic acid, monoanhydride with phosphoric acid	CC(=O)OP(O)(O)=O	Acetyl phosphate	(acetyloxy)phosphonic acid	acetyl dihydrogen phosphate	LIPOUNRJVLNBCD-UHFFFAOYSA-N		chebi:16826		cas	590-54-5;	;pdbechem	UVW;	;kegg	C00227;	;hmdb	HMDB01494;	;formula	C2H5O5P;	;beilstein	1764251;	;drugbank	DB02897;	;pmid	18430561	19026742	18863815;	;knapsack	C00019559;	;reaxys	1764251
chebi:31167				Acetylpseudotropine		183.248	C10H17NO2	CN1C2CCC1C[C@H](C2)OC(C)=O	InChI=1S/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3	Acetylpseudotropine	MDIDMOWWLBGYPG-UHFFFAOYSA-N				cas	3423-26-5;	;kegg	C12453;	;knapsack	C00025556;	;formula	C10H17NO2
chebi:59655				arseno-mycothiol(2-)		(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-S-arsonato-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside	608.40300	arsenomycothiol(2-)	InChI=1S/C17H31AsN2O15S/c1-4(22)19-5(3-36-18(31,32)33)16(30)20-7-9(24)8(23)6(2-21)34-17(7)35-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,19,22)(H,20,30)(H2,31,32,33)/p-2/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1	CC(=O)N[C@@H](CS[As]([O-])([O-])=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	UFFVRAZTLALLGR-FQBKTPCVSA-L	arseno-mycothiol	C17H29AsN2O15S				pmid	19286650;	;formula	C17H29AsN2O15S
chebi:28740		chebi:19886	chebi:1384		3,4-Dihydroxymandelonitrile		3,4-Dihydroxymandelonitrile	CRISWXPNFWRXSH-UHFFFAOYSA-N	InChI=1S/C8H7NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H	OC(C#N)c1ccc(O)c(O)c1	C8H7NO3	3,4-dihydroxymandelonitrile	165.146		chebi:23437		kegg	C03757;	;formula	C8H7NO3
chebi:129263				LSM-40814		InChI=1S/C23H31N3O5/c1-25-11-4-5-22(27)26(2)15-21-20(29-3)9-7-17(31-21)10-12-30-19-8-6-16(14-24)13-18(19)23(25)28/h6,8,13,17,20-21H,4-5,7,9-12,15H2,1-3H3/t17-,20+,21-/m1/s1	CN1CCCC(=O)N(C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C	C23H31N3O5	429.510	QFSKOESEFSVCGT-JRGCBEDISA-N		chebi:24995		lincs	LSM-40814;	;formula	C23H31N3O5
chebi:96643				N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)C4CCCCC4)[C@H](C)CO	C29H39N3O5	509.638	InChI=1S/C29H39N3O5/c1-19-16-32(20(2)18-33)29(35)25-14-23(21-10-12-24(36-4)13-11-21)15-30-27(25)37-26(19)17-31(3)28(34)22-8-6-5-7-9-22/h10-15,19-20,22,26,33H,5-9,16-18H2,1-4H3/t19-,20-,26-/m1/s1	BHKYXVBLKIOFCQ-XMERXJNXSA-N				lincs	LSM-8022;	;formula	C29H39N3O5
chebi:117566				2-[(1R,3R,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4F	IVKRNFCOUULTQI-YKHKRFOZSA-N	443.469	InChI=1S/C23H26FN3O5/c1-27(2)21(29)11-14-10-16-15-9-13(7-8-19(15)32-22(16)20(12-28)31-14)25-23(30)26-18-6-4-3-5-17(18)24/h3-9,14,16,20,22,28H,10-12H2,1-2H3,(H2,25,26,30)/t14-,16-,20-,22+/m1/s1	C23H26FN3O5				lincs	LSM-29015;	;formula	C23H26FN3O5
chebi:95110				acetic acid [2-[(3R,5R,10S,13S,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester		InChI=1S/C25H36O7/c1-14(26)31-13-21(29)25(30)10-8-19-18-6-5-16-11-17(32-15(2)27)7-9-23(16,3)22(18)20(28)12-24(19,25)4/h16-19,22,30H,5-13H2,1-4H3/t16-,17-,18?,19?,22?,23+,24+,25+/m1/s1	448.550	PXQRJZNDFRAFTF-SJAFLYPYSA-N	C25H36O7	CC(=O)OCC(=O)[C@]1(CCC2[C@@]1(CC(=O)C3C2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)C)O				lincs	LSM-6374;	;formula	C25H36O7
chebi:7800				Osladin		QZOALWMSYRBZSA-XSAMIUIESA-N	Osladin	C45H74O17	InChI=1S/C45H74O17/c1-18-7-10-29(59-40(18)62-42-38(55)35(52)32(49)21(4)57-42)19(2)24-8-9-25-23-16-28(47)27-15-22(11-13-45(27,6)26(23)12-14-44(24,25)5)58-43-39(36(53)33(50)30(17-46)60-43)61-41-37(54)34(51)31(48)20(3)56-41/h18-27,29-43,46,48-55H,7-17H2,1-6H3/t18-,19+,20+,21+,22+,23+,24?,25+,26+,27-,29?,30-,31+,32+,33-,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-/m1/s1	887.061	C[C@@H](C1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1CC[C@@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O1				cas	33650-66-7;	;kegg	C08905;	;knapsack	C00003583;	;formula	C45H74O17
chebi:120991				4-pyridin-4-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile		InChI=1S/C15H13N3S/c16-9-12-14(10-5-7-17-8-6-10)11-3-1-2-4-13(11)18-15(12)19/h5-8H,1-4H2,(H,18,19)	RDDCJKWXCSJOSQ-UHFFFAOYSA-N	C1CCC2=C(C1)C(=C(C(=S)N2)C#N)C3=CC=NC=C3	C15H13N3S	267.350				lincs	LSM-32434;	;formula	C15H13N3S
chebi:86782				lignin cw compound-246		476.16824709599996	JJPJKRSOHPSFRN-UHFFFAOYSA-N	C24H28O10	CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)=O)OC	InChI=1S/C24H28O10/c1-13-8-17(28-4)24(18(9-13)29-5)34-21(12-32-14(2)25)22(27)16-10-19(30-6)23(33-15(3)26)20(11-16)31-7/h8-11,21H,12H2,1-7H3		chebi:76224		formula	C24H28O10
chebi:104862				(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		435.601	AHFPIWRBAUHSCU-KEXUJGGDSA-N	InChI=1S/C24H41N3O4/c1-17-15-27(18(2)16-28)24(29)21-13-20(26(5)6)10-11-22(21)31-19(3)9-7-8-12-30-23(17)14-25-4/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18-,19-,23+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CNC	C24H41N3O4		chebi:24995		lincs	LSM-16225;	;formula	C24H41N3O4
chebi:76337				5'-IGCm(1)IUp-3'		IpGpCpm(1)IpUp	InChI=1S/C49H61N18O37P5/c1-62-12-57-37-25(41(62)77)56-15-66(37)45-29(73)34(103-107(85,86)91-7-17-32(100-105(80,81)82)27(71)42(96-17)64-5-3-22(69)59-49(64)79)19(98-45)9-94-108(87,88)102-33-18(97-43(28(33)72)63-4-2-21(50)58-48(63)78)8-93-109(89,90)104-35-20(99-46(30(35)74)67-14-55-24-38(67)60-47(51)61-40(24)76)10-92-106(83,84)101-31-16(6-68)95-44(26(31)70)65-13-54-23-36(65)52-11-53-39(23)75/h2-5,11-20,26-35,42-46,68,70-74H,6-10H2,1H3,(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H2,50,58,78)(H,52,53,75)(H,59,69,79)(H2,80,81,82)(H3,51,60,61,76)/t16-,17-,18-,19-,20-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,42-,43-,44-,45-,46-/m1/s1	IGCm(1)IUp	WUHJWHOOUJHCQX-LOBDJWBCSA-N	C49H61N18O37P5	I-G-C-m(1)I-Up	1648.97580	Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](CO)O[C@H]([C@@H]4O)n4cnc5c(O)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2ccc(=O)[nH]c2=O)[C@H]1O				pmid	10411130;	;formula	C49H61N18O37P5
chebi:108842				1-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		InChI=1S/C27H39N5O5/c1-16-12-32(17(2)15-33)25(34)11-21-10-22(28-27(35)29-26-18(3)30-37-19(26)4)8-9-23(21)36-24(16)14-31(5)13-20-6-7-20/h8-10,16-17,20,24,33H,6-7,11-15H2,1-5H3,(H2,28,29,35)/t16-,17-,24-/m0/s1	C27H39N5O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	RRKRQZMEMKUNGW-UAVUOLJFSA-N	513.630		chebi:35618		lincs	LSM-20241;	;formula	C27H39N5O5
chebi:103236				LSM-14580		413.554	C24H35N3O3	CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C=CC)[C@@H]1N2CC4CCCC4)CO	GKHQQRXCSHYBEI-YJMBLLCNSA-N	InChI=1S/C24H35N3O3/c1-3-7-17-10-11-19-22-21(23(29)25-12-4-2)18(15-28)20(14-27(19)24(17)30)26(22)13-16-8-5-6-9-16/h3,7,10-11,16,18,20-22,28H,4-6,8-9,12-15H2,1-2H3,(H,25,29)/t18-,20-,21+,22+/m1/s1		chebi:46770		lincs	LSM-14580;	;formula	C24H35N3O3
chebi:84483				1-O-acyl-N-acetylsphingosine		C21H38NO4R	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC([*])=O)NC(C)=O	1-O-acyl-N-(acetyl)-sphing-4-enine		chebi:76222		formula	C21H38NO4R
chebi:68320				C-1027		DGGZCXUXASNDAC-QQNGCVSVSA-N	844.25900	C43H42ClN3O13	[H][C@]1(OC(C)(C)[C@H]([C@@H](O)[C@H]1O)N(C)C)O[C@]12C=CC=C1C#C\\C1=C/C#C[C@H]2Oc2c(O)cc(cc2Cl)[C@@H](N)CC(=O)OC[C@@H]1OC(=O)c1cc(OC)cc2OC(=C)C(=O)Nc12	InChI=1S/C43H42ClN3O13/c1-21-39(52)46-34-26(17-25(54-6)18-30(34)56-21)40(53)57-31-20-55-33(49)19-28(45)23-15-27(44)37(29(48)16-23)58-32-11-7-9-22(31)12-13-24-10-8-14-43(24,32)60-41-36(51)35(50)38(47(4)5)42(2,3)59-41/h8-10,14-18,28,31-32,35-36,38,41,48,50-51H,1,19-20,45H2,2-6H3,(H,46,52)/b22-9+/t28-,31-,32+,35-,36+,38-,41-,43+/m0/s1		chebi:25106		pmid	21250756;	;formula	C43H42ClN3O13
chebi:31818				Mepitiostane		C25H40O2S	Mepitiostane				cas	21362-69-6;	;kegg	D01602;	;formula	C25H40O2S
chebi:123394				5-(3,5-dimethyl-6-oxo-1-cyclohexa-2,4-dienylidene)-N-[(4-methylphenyl)methyl]-1,2-dihydropyrazole-3-carboxamide		CC1=CC=C(C=C1)CNC(=O)C2=CC(=C3C=C(C=C(C3=O)C)C)NN2	LONJJDCCGDIEOB-UHFFFAOYSA-N	C20H21N3O2	InChI=1S/C20H21N3O2/c1-12-4-6-15(7-5-12)11-21-20(25)18-10-17(22-23-18)16-9-13(2)8-14(3)19(16)24/h4-10,22-23H,11H2,1-3H3,(H,21,25)	335.400				lincs	LSM-34836;	;formula	C20H21N3O2
chebi:120424				2-[[6-(3,4-dimethoxyphenyl)-3-pyridazinyl]thio]-1-(1-pyrrolidinyl)ethanone		COC1=C(C=C(C=C1)C2=NN=C(C=C2)SCC(=O)N3CCCC3)OC	VCSBLUOZMMRJMH-UHFFFAOYSA-N	InChI=1S/C18H21N3O3S/c1-23-15-7-5-13(11-16(15)24-2)14-6-8-17(20-19-14)25-12-18(22)21-9-3-4-10-21/h5-8,11H,3-4,9-10,12H2,1-2H3	C18H21N3O3S	359.444				lincs	LSM-31867;	;formula	C18H21N3O3S
chebi:111386				N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-(2-methoxyphenyl)-2-propenamide		COC1=CC=CC=C1C=CC(=O)NCC(=O)NN=CC2=CC3=C(C=C2)OCO3	381.383	InChI=1S/C20H19N3O5/c1-26-16-5-3-2-4-15(16)7-9-19(24)21-12-20(25)23-22-11-14-6-8-17-18(10-14)28-13-27-17/h2-11H,12-13H2,1H3,(H,21,24)(H,23,25)	BPVZHVGNNDFMGB-UHFFFAOYSA-N	C20H19N3O5		chebi:51569		lincs	LSM-22842;	;formula	C20H19N3O5
chebi:39695				3-[(3R)-1-carbamimidoylpiperidin-3-yl]-L-alanine		InChI=1S/C9H18N4O2/c10-7(8(14)15)4-6-2-1-3-13(5-6)9(11)12/h6-7H,1-5,10H2,(H3,11,12)(H,14,15)/t6-,7+/m1/s1	[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])[C@]1([H])C([H])([H])N(C([H])([H])C([H])([H])C1([H])[H])C(\\N([H])[H])=N\\[H]	C9H18N4O2	3-[(3R)-1-carbamimidoylpiperidin-3-yl]-L-alanine	214.26498	3-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-L-ALANINE	UOLLMTQKHMQZNJ-RQJHMYQMSA-N		chebi:83822		pdbechem	1PI;	;formula	C9H18N4O2
chebi:75749				(+)-taxifolin 3-O-alpha-L-arabinopyranoside		UKSPRKDZNYSFRL-ZRRDLDSMSA-N	O[C@H]1CO[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O	(2R,3R)-taxifolin 3-O-alpha-L-arabinopyranoside	InChI=1S/C20H20O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17-26,28H,6H2/t12-,15-,17+,18+,19-,20-/m0/s1	C20H20O11	(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl alpha-L-arabinopyranoside	436.36620		chebi:48024	chebi:72730	chebi:38742	chebi:37782		reaxys	23444994;	;formula	C20H20O11
chebi:86718				lignin cw compound-2022		InChI=1S/C38H42O13/c1-24(39)46-18-8-10-28-12-15-32(34(20-28)43-5)50-37(23-48-26(3)41)38(30-14-17-31(49-27(4)42)36(22-30)45-7)51-33-16-13-29(21-35(33)44-6)11-9-19-47-25(2)40/h8-17,20-22,37-38H,18-19,23H2,1-7H3/b10-8+,11-9+/t37-,38+/m0/s1	CC(=O)OC/C=C/C=1C=CC(=C(C1)OC)O[C@@H](COC(C)=O)[C@@H](C=2C=CC(=C(C2)OC)OC(C)=O)OC=3C=CC(\\C=C\\COC(C)=O)=CC3OC	706.262541404	UWYVEHJEQKCLHK-AUSVQKPKSA-N	C38H42O13				formula	C38H42O13
chebi:31218				Anemone blue anthocyanin 3		OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O[C@@H]5O[C@H](COC(=O)\\C=C\\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)cc4[o+]c3-c3cc(O)c(O)c(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)c3)O[C@H](COC(=O)CC(=O)OC(C(O)C(O)=O)C(O)=O)[C@H](O)[C@@H]2O)[C@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O	1508.194	InChI=1S/C64H66O42/c65-17-34-42(77)47(82)56(103-38(73)8-4-21-2-6-26(67)29(70)10-21)64(100-34)106-57-48(83)44(79)36(19-95-39(74)16-40(75)104-55(60(92)93)52(87)58(88)89)102-63(57)99-33-15-24-27(68)13-23(96-61-50(85)45(80)43(78)35(101-61)18-94-37(72)7-3-20-1-5-25(66)28(69)9-20)14-31(24)97-53(33)22-11-30(71)41(76)32(12-22)98-62-51(86)46(81)49(84)54(105-62)59(90)91/h1-15,34-36,42-52,54-57,61-65,77-87H,16-19H2,(H9-,66,67,68,69,70,71,72,73,76,88,89,90,91,92,93)/p+1/t34-,35-,36-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52?,54+,55?,56-,57-,61-,62-,63-,64+/m1/s1	Anemone blue anthocyanin 3	C64H67O42	DNKBHPVEIROVRU-GWHBACHDSA-O		chebi:71583		kegg	C12132;	;formula	C64H67O42
chebi:75060				4-[1-(benzylamino)ethylidene]-2-(2,4-dibromophenyl)-5-methyl-2,4-dihydropyrazol-3-one		4-[1-(benzylamino)ethylidene]-2-(2,4-dibromophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one	KHINPNSXFQWPCD-UHFFFAOYSA-N	463.16600	C19H17Br2N3O	InChI=1S/C19H17Br2N3O/c1-12(22-11-14-6-4-3-5-7-14)18-13(2)23-24(19(18)25)17-9-8-15(20)10-16(17)21/h3-10,22H,11H2,1-2H3	CC1=NN(C(=O)C1=C(C)NCc1ccccc1)c1ccc(Br)cc1Br		chebi:47989		formula	C19H17Br2N3O
chebi:116637				5-chloro-7-[3-pyridinyl-(2-pyridinylamino)methyl]-8-quinolinol		C20H15ClN4O	362.813	ZQQXRNUVLBLBNW-UHFFFAOYSA-N	C1=CC=NC(=C1)NC(C2=CN=CC=C2)C3=CC(=C4C=CC=NC4=C3O)Cl	InChI=1S/C20H15ClN4O/c21-16-11-15(20(26)19-14(16)6-4-10-24-19)18(13-5-3-8-22-12-13)25-17-7-1-2-9-23-17/h1-12,18,26H,(H,23,25)				lincs	LSM-28092;	;formula	C20H15ClN4O
chebi:123107				2-[(1S,3R,4aS,9aR)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C21H28N2O6	BVUMLAQBIXIYMI-VKSDOSABSA-N	404.458	C1CCC(CC1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)O	InChI=1S/C21H28N2O6/c24-11-18-20-16(9-14(28-18)10-19(25)26)15-8-13(6-7-17(15)29-20)23-21(27)22-12-4-2-1-3-5-12/h6-8,12,14,16,18,20,24H,1-5,9-11H2,(H,25,26)(H2,22,23,27)/t14-,16+,18+,20-/m1/s1				lincs	LSM-34550;	;formula	C21H28N2O6
chebi:127586				1-[(2R,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO	InChI=1S/C27H38N4O6S/c1-18(2)28-27(34)29-22-11-12-24-21(13-22)14-26(33)31(20(4)17-32)15-19(3)25(37-24)16-30(5)38(35,36)23-9-7-6-8-10-23/h6-13,18-20,25,32H,14-17H2,1-5H3,(H2,28,29,34)/t19-,20-,25+/m1/s1	HGWAOVZJNBZMAA-FHAGJXEFSA-N	546.681	C27H38N4O6S		chebi:35358		lincs	LSM-39143;	;formula	C27H38N4O6S
chebi:115607				N-[6-[2-[(6-methoxy-2-quinolinyl)methylidene]hydrazinyl]-6-oxohexyl]carbamic acid tert-butyl ester		OVZQPDCTBLERMQ-UHFFFAOYSA-N	414.499	InChI=1S/C22H30N4O4/c1-22(2,3)30-21(28)23-13-7-5-6-8-20(27)26-24-15-17-10-9-16-14-18(29-4)11-12-19(16)25-17/h9-12,14-15H,5-8,13H2,1-4H3,(H,23,28)(H,26,27)	C22H30N4O4	CC(C)(C)OC(=O)NCCCCCC(=O)NN=CC1=NC2=C(C=C1)C=C(C=C2)OC				lincs	LSM-27064;	;formula	C22H30N4O4
chebi:83386				2-(dihydroxymethyl)-5-formylfuran		InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3,6,8-9H	OC(O)c1ccc(C=O)o1	2-(dihydroxymethyl)-5-formylfuran	FJQLSMXKPJRYLC-UHFFFAOYSA-N	C6H6O4	5-(dihydroxymethyl)-2-furancarboxaldehyde	142.10940	5-(dihydroxymethyl)-2-furaldehyde	5-(dihydroxymethyl)-2-furancarbaldehyde		chebi:33855	chebi:63733		pmid	24271187	24802551;	;formula	C6H6O4;	;metacyc	CPD-17102
chebi:110093				2-(dimethylamino)-N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO	InChI=1S/C26H36N4O4/c1-17-7-9-20(10-8-17)21-11-22-25(27-12-21)34-23(14-29(6)24(32)15-28(4)5)18(2)13-30(26(22)33)19(3)16-31/h7-12,18-19,23,31H,13-16H2,1-6H3/t18-,19-,23-/m1/s1	C26H36N4O4	468.589	LXUHOAUTESRKLV-DNVFCKCGSA-N				lincs	LSM-21520;	;formula	C26H36N4O4
chebi:120538				N-(5-methyl-6,7-dihydro-4H-thiazolo[5,4-c]pyridin-2-yl)-2-(2-naphthalenyloxy)acetamide		InChI=1S/C19H19N3O2S/c1-22-9-8-16-17(11-22)25-19(20-16)21-18(23)12-24-15-7-6-13-4-2-3-5-14(13)10-15/h2-7,10H,8-9,11-12H2,1H3,(H,20,21,23)	C19H19N3O2S	353.440	HHLJKQAHDAJERX-UHFFFAOYSA-N	CN1CCC2=C(C1)SC(=N2)NC(=O)COC3=CC4=CC=CC=C4C=C3				lincs	LSM-31981;	;formula	C19H19N3O2S
chebi:113271				3-(2-fluorophenyl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		UGDLKAPALXLDHQ-LZJOCLMNSA-N	InChI=1S/C23H33FN6O4/c1-16-11-30(17(2)14-31)22(32)9-6-10-29-12-18(26-27-29)15-34-21(16)13-28(3)23(33)25-20-8-5-4-7-19(20)24/h4-5,7-8,12,16-17,21,31H,6,9-11,13-15H2,1-3H3,(H,25,33)/t16-,17-,21+/m1/s1	C23H33FN6O4	476.545	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3F)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-24682;	;formula	C23H33FN6O4
chebi:79031				dihydromonacolin L carboxylate		NYKUCCPVLWRDEZ-VCWNUMGPSA-M	dihydromonacolin L carboxylate	dihydromonacolin L acid(1-)	InChI=1S/C19H32O4/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-15(20)10-16(21)11-19(22)23/h4-5,12-18,20-21H,3,6-11H2,1-2H3,(H,22,23)/p-1/t12-,13+,14+,15-,16-,17+,18+/m1/s1	C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC([O-])=O	(3R,5R)-7-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate	323.44760	C19H31O4		chebi:36059		pmid	23653178;	;formula	C19H31O4
chebi:27665		chebi:1850	chebi:20387		4-Hydroxy-9-fluorenone		4-Hydroxy-9-fluorenone	C13H8O2	OZLKIIAMQWXVKQ-UHFFFAOYSA-N	Oc1cccc2C(=O)c3ccccc3-c12	4-hydroxy-9-fluorenone	InChI=1S/C13H8O2/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13(10)15/h1-7,14H	196.202				cas	1986-00-1;	;um-bbd_compid	c0391;	;kegg	C07723;	;formula	C13H8O2
chebi:116317				1-(3-amino-4,6-dimethyl-2-thieno[2,3-b]pyridinyl)ethanone		ZDAPLZCKWHZNPX-UHFFFAOYSA-N	InChI=1S/C11H12N2OS/c1-5-4-6(2)13-11-8(5)9(12)10(15-11)7(3)14/h4H,12H2,1-3H3	CC1=CC(=NC2=C1C(=C(S2)C(=O)C)N)C	220.292	C11H12N2OS				lincs	LSM-27771;	;formula	C11H12N2OS
chebi:71955				GSK1059615		C18H11N3O2S	[H]C(c1ccc2nccc(-c3ccncc3)c2c1)=C1SC(=O)NC1=O	QDITZBLZQQZVEE-UHFFFAOYSA-N	333.36400	InChI=1S/C18H11N3O2S/c22-17-16(24-18(23)21-17)10-11-1-2-15-14(9-11)13(5-8-20-15)12-3-6-19-7-4-12/h1-10H,(H,21,22,23)	5-{[4-(pyridin-4-yl)quinolin-6-yl]methylene}-1,3-thiazolidine-2,4-dione				lincs	LSM-1173;	;reaxys	20875363;	;formula	C18H11N3O2S
chebi:97884				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methylpiperazin-1-yl)ethanone		481.607	CC1=CC=CC=C1S(=O)(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)N4CCN(CC4)C)O	InChI=1S/C23H35N3O6S/c1-17-5-3-4-6-22(17)33(29,30)26-14-18(27)15-31-16-21-20(26)8-7-19(32-21)13-23(28)25-11-9-24(2)10-12-25/h3-6,18-21,27H,7-16H2,1-2H3/t18-,19-,20+,21-/m0/s1	AEYAMMVRWLJFNH-BURNTYAHSA-N	C23H35N3O6S		chebi:35358		lincs	LSM-9263;	;formula	C23H35N3O6S
chebi:22526				4-aminofolic acid		N-(4-(((2,4-diamino-6-pteridinyl)methyl)amino)benzoyl)-L-glutamic acid	InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1	N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid	4-aminopteroylglutamic acid	4-aminofolic acid	4-amino-PGA	Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1	440.41302	aminopterin	TVZGACDUOSZQKY-LBPRGKRZSA-N	C19H20N8O5		chebi:35692		beilstein	69045;	;cas	54-62-6;	;pmid	18789931;	;formula	C19H20N8O5
chebi:125691				3-(2-aminoethyl)-7-methoxy-1H-indol-5-ol 2-amino-3-methyl-4H-imidazol-5-one		InChI=1S/C11H14N2O2.C4H7N3O/c1-15-10-5-8(14)4-9-7(2-3-12)6-13-11(9)10;1-7-2-3(8)6-4(7)5/h4-6,13-14H,2-3,12H2,1H3;2H2,1H3,(H2,5,6,8)	319.360	C15H21N5O3	BSHWDEUVZCKCOX-UHFFFAOYSA-N	CN1CC(=O)N=C1N.COC1=C2C(=CC(=C1)O)C(=CN2)CCN				lincs	LSM-37260;	;formula	C15H21N5O3
chebi:84887				28-methyltriacontanoic acid		28-methylmelissic acid	C31H62O2	28-methyltriacontanoic acid	InChI=1S/C31H62O2/c1-3-30(2)28-26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)33/h30H,3-29H2,1-2H3,(H,32,33)	OISCYPVRYCYZHI-UHFFFAOYSA-N	CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	466.82280		chebi:27283	chebi:39417	chebi:62499		reaxys	1729424;	;formula	C31H62O2;	;lipid_maps_instance	LMFA01020028
chebi:83230				pradimicin		pradimicins		chebi:29347	chebi:36141		pmid	9063679	22082563	8478261	25155298;	;formula	
chebi:51522				N-benzoyl-1-methylpyridin-4(1H)-imine		Cn1ccc(cc1)=NC(=O)c1ccccc1	SLCFSGFZNRXDTH-UHFFFAOYSA-N	N-(1-methylpyridin-4(1H)-ylidene)benzamide	212.24720	InChI=1S/C13H12N2O/c1-15-9-7-12(8-10-15)14-13(16)11-5-3-2-4-6-11/h2-10H,1H3	C13H12N2O		chebi:51517	chebi:55378		beilstein	160141;	;formula	C13H12N2O
chebi:9200		chebi:45464		soraphen A		WPMGNXPRKGXGBO-OFQQMTDKSA-N	InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19-,20+,22-,23-,24+,25-,26-,27+,29+/m0/s1	CO[C@@H]1[C@@H](O)[C@H](C)[C@H]2O[C@]1(O)[C@H](C)C(=O)O[C@@H](CCCC[C@H](OC)[C@H](OC)\\C=C\\[C@@H]2C)c1ccccc1	C29H44O8	(1R,2S,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one	520.65490		chebi:59780	chebi:25106	chebi:25698		pdbechem	S1A;	;kegg	C11300;	;formula	C29H44O8	520.65490;	;drugbank	DB02859;	;cas	122547-72-2;	;patent	US6153374	EP0658622	US5641666;	;pmid	19554583	9871120	15610732	16233626	16774258	12039053	17076505	7916271	7601830	15003686	12841240	15289572	21184748;	;knapsack	C00016927;	;reaxys	6622323
chebi:124220				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-tetrazolyl)acetamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	InChI=1S/C28H34F3N7O4/c1-18-12-38(19(2)16-39)27(41)11-21-10-23(33-26(40)15-37-17-32-34-35-37)8-9-24(21)42-25(18)14-36(3)13-20-4-6-22(7-5-20)28(29,30)31/h4-10,17-19,25,39H,11-16H2,1-3H3,(H,33,40)/t18-,19-,25+/m0/s1	C28H34F3N7O4	RGXHKJAVIOAWHC-XHNVNVPESA-N	589.610				lincs	LSM-35662;	;formula	C28H34F3N7O4
chebi:118985				1-(4-fluorophenyl)-3-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea		InChI=1S/C19H24FN3O5/c20-13-1-3-14(4-2-13)21-19(26)22-16-6-5-15(28-17(16)12-24)11-18(25)23-7-9-27-10-8-23/h1-6,15-17,24H,7-12H2,(H2,21,22,26)/t15-,16-,17-/m0/s1	TXBZUYXXZRGZTP-ULQDDVLXSA-N	393.410	C19H24FN3O5	C1COCCN1C(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=C(C=C3)F				lincs	LSM-30434;	;formula	C19H24FN3O5
chebi:120525				1-[1-(1,3-dioxo-2-indenylidene)ethyl]-4-piperidinecarboxylic acid ethyl ester		C19H21NO4	LJBVQFICKAVNOV-UHFFFAOYSA-N	InChI=1S/C19H21NO4/c1-3-24-19(23)13-8-10-20(11-9-13)12(2)16-17(21)14-6-4-5-7-15(14)18(16)22/h4-7,13H,3,8-11H2,1-2H3	CCOC(=O)C1CCN(CC1)C(=C2C(=O)C3=CC=CC=C3C2=O)C	327.375		chebi:3992	chebi:24789		lincs	LSM-31968;	;formula	C19H21NO4
chebi:8644				Purpureaside C		C35H46O20	Purpureaside C	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25-,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1	FSBUXLDOLNLABB-HSCIEKESSA-N	786.729				cas	108648-07-3;	;kegg	C10488;	;knapsack	C00002769;	;formula	C35H46O20
chebi:59008				piroctone olamine		2-hydroxyethanaminium 4-methyl-2-oxo-6-(2,4,4-trimethylpentyl)pyridin-1(2H)-olate	GHPFVSRTGHIHCD-UHFFFAOYSA-O	Piroctone ethanolamine salt	[NH3+]CCO.CC(Cc1cc(C)cc(=O)n1[O-])CC(C)(C)C	InChI=1S/C14H22NO2.C2H7NO/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5;3-1-2-4/h6,8,11H,7,9H2,1-5H3;4H,1-3H2/q-1;/p+1	1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2-(1H)pyridinone 2-aminoethanol salt	C14H23NO2.C2H7NO	298.42100	C16H30N2O3		chebi:87130		wikipedia	Piroctone_olamine;	;beilstein	7503297;	;kegg	D05505;	;formula	C14H23NO2.C2H7NO	C16H30N2O3;	;cas	68890-66-4;	;reaxys	7503297;	;pmid	18837732
chebi:65342				5-oxo-ETE(1-)		InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,13-12-,16-14+	C20H29O3	5-oxo-6E,8Z,11Z,14Z-eicosatetraenoate	317.44250	(6E,8Z,11Z,14Z)-5-oxoeicosa-6,8,11,14-tetraenoate	(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate	5-oxo-6E,8Z,11Z,14Z-icosatetraenoate	5-oxo-(6E,8Z,11Z,14Z)-eicosatetraenoate	MEASLHGILYBXFO-XTDASVJISA-M	CCCCC\\C=C/C\\C=C/C\\C=C/C=C/C(=O)CCCC([O-])=O		chebi:76567	chebi:131859	chebi:59836	chebi:57560		formula	C20H29O3
chebi:81663				4-Methyl-3-oxoadipate		HKHNBKNLBZMXIV-UHFFFAOYSA-N	C7H10O5	174.15130	InChI=1S/C7H10O5/c1-4(2-6(9)10)5(8)3-7(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)	CC(CC(O)=O)C(=O)CC(O)=O		chebi:25754		kegg	C18312;	;formula	C7H10O5
chebi:83784				galaxolide		1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethyl-cyclopenta-gamma-2-benzopyran	InChI=1S/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3	4,6,6,7,8,8-hexamethyl-1,3,4,6,7,8-hexahydrocyclopenta[g]isochromene	258.39840	CC1C(C)(C)c2cc3COCC(C)c3cc2C1(C)C	C18H26O	1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethylindeno[5,6-c]pyran	ONKNPOPIGWHAQC-UHFFFAOYSA-N				wikipedia	Galaxolide;	;formula	C18H26O;	;cas	1222-05-5;	;patent	CN103784385	CN103911214;	;pmid	24659337	24357097	22489002	24845313;	;reaxys	8147764
chebi:59225				alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc		alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucose	IHIFHCCZLOZYNI-PZNLBNHOSA-N	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	InChI=1S/C59H96N4O45/c1-15(71)60-29-19(75)5-57(54(90)91,104-45(29)33(80)22(78)8-64)103-26(12-68)37(84)47-31(62-17(3)73)21(77)7-59(106-47,56(94)95)108-49-41(88)53(100-42-27(13-69)96-50(89)39(86)38(42)85)99-28(14-70)43(49)101-51-32(63-18(4)74)44(35(82)24(10-66)97-51)102-52-40(87)48(36(83)25(11-67)98-52)107-58(55(92)93)6-20(76)30(61-16(2)72)46(105-58)34(81)23(79)9-65/h19-53,64-70,75-89H,5-14H2,1-4H3,(H,60,71)(H,61,72)(H,62,73)(H,63,74)(H,90,91)(H,92,93)(H,94,95)/t19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-,36-,37+,38+,39+,40+,41+,42+,43-,44+,45+,46+,47+,48-,49+,50+,51-,52-,53-,57+,58-,59-/m0/s1	1581.39330	Neu5Acalpha2-3Galbeta1-3GalNAcbeta1-4(Neu5Acalpha2-8Neu5Acalpha2-3)Galbeta1-4Glcbeta	GT1b carbohydrate moiety	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO	C59H96N4O45				pmid	10949532;	;formula	C59H96N4O45
chebi:97099				2-cyclopropyl-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxanyl]acetamide		InChI=1S/C20H30N2O5S/c1-14-2-7-17(8-3-14)28(25,26)21-11-10-16-6-9-18(19(13-23)27-16)22-20(24)12-15-4-5-15/h2-3,7-8,15-16,18-19,21,23H,4-6,9-13H2,1H3,(H,22,24)/t16-,18+,19+/m1/s1	CC1=CC=C(C=C1)S(=O)(=O)NCC[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)CC3CC3	VPHPWASIVZFRRJ-NEWSRXKRSA-N	C20H30N2O5S	410.529				lincs	LSM-8478;	;formula	C20H30N2O5S
chebi:36279				oct-2-enedioic acid				chebi:36174		formula	
chebi:35452				dTDP-L-rhamnose		Thymidine diphosphate rhamnose	ZOSQFDVXNQFKBY-CZRCVJRHSA-N	thymidine 5'-[3-(6-deoxy-L-mannopyranosyl) dihydrogen diphosphate]	InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11-,12+,13+,15?/m0/s1	548.32964	Thymidine diphosphate-L-rhamnose	Thymidine 5'-(trihydrogen diphosphate), P'-(6-deoxy-beta-L-mannopyranosyl) ester	Dtdp-L-rhamnose	C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O	C16H26N2O15P2		chebi:61119		formula	C16H26N2O15P2
chebi:44219				(4-amino-2-methylpyrimidin-5-yl)methyl dihydrogen phosphate		(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL DIHYDROGEN PHOSPHATE	[H]OP(=O)(O[H])OC([H])([H])c1c([H])nc(nc1N([H])[H])C([H])([H])[H]	(4-amino-2-methylpyrimidin-5-yl)methyl dihydrogen phosphate	PKYFHKIYHBRTPI-UHFFFAOYSA-N	219.13518	InChI=1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)	C6H10N3O4P				pdbechem	MP5;	;formula	C6H10N3O4P
chebi:86080				(E)-p-coumaroylagmatine		(E)-N-(4-guanidinobutyl)-4-hydroxycinnamamide	276.33420	1-(trans-4'-hydroxycinnamoylamino)-4-guanidinobutane	AKIHYQWCLCDMMI-VMPITWQZSA-N	(E)-coumaroylagmatine	trans-coumaroylagmatine	(2E)-N-[4-(carbamimidamido)butyl]-3-(4-hydroxyphenyl)prop-2-enamide	trans-p-coumaroylagmatine	InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/b8-5+	NC(=N)NCCCCNC(=O)\\C=C\\c1ccc(O)cc1	C14H20N4O2		chebi:32818		reaxys	6893419;	;formula	C14H20N4O2
chebi:82076				anilazine		Zinochlor	Kemate	IMHBYKMAHXWHRP-UHFFFAOYSA-N	2-chloro-N-(4,6-dichloro-1,3,5-triazin-2-yl)aniline	anilazin	4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine	2-(2-Chloranilin)-4,6-dichlor-1,3,5-triazin	2,4-dichloro-6-(o-chloroanilino)-s-triazine	275.52200	Triasym	Clc1ccccc1Nc1nc(Cl)nc(Cl)n1	Dairene	2,4-dichloro-6-(2-chloroanilino)-1,3,5-triazine	Aniyaline	(o-chloroanilino)dichlorotriazine	Dyrene	C9H5Cl3N4	Triasyn	InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)				wikipedia	Anilazine;	;pesticides	anilazine;	;kegg	C18935;	;formula	C9H5Cl3N4;	;cas	101-05-3;	;patent	US3074946	US2820032	US2720480;	;agr	IND91056136;	;pmid	6108427	9066850	4682330;	;reaxys	223133
chebi:115693				5-methyl-N-(1-thiophen-2-ylethylideneamino)-1H-pyrazole-3-carboxamide		248.306	HWUGSOASARVEJH-UHFFFAOYSA-N	CC1=CC(=NN1)C(=O)NN=C(C)C2=CC=CS2	C11H12N4OS	InChI=1S/C11H12N4OS/c1-7-6-9(14-12-7)11(16)15-13-8(2)10-4-3-5-17-10/h3-6H,1-2H3,(H,12,14)(H,15,16)				lincs	LSM-27150;	;formula	C11H12N4OS
chebi:95179				6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylic acid [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-3-pyrrolyl]-1-oxopropan-2-yl] ester		InChI=1S/C21H21F2N3O5/c1-11-10-16(12(2)26(11)14-4-6-15(7-5-14)31-21(22)23)19(28)13(3)30-20(29)17-8-9-18(27)25-24-17/h4-7,10,13,21H,8-9H2,1-3H3,(H,25,27)	433.406	CC1=CC(=C(N1C2=CC=C(C=C2)OC(F)F)C)C(=O)C(C)OC(=O)C3=NNC(=O)CC3	NJEHEIBYRBXDAQ-UHFFFAOYSA-N	C21H21F2N3O5				lincs	LSM-6460;	;formula	C21H21F2N3O5
chebi:115692				3-[[oxo(thiophen-2-yl)methyl]amino]-2-benzofurancarboxylic acid ethyl ester		315.345	C16H13NO4S	CCOC(=O)C1=C(C2=CC=CC=C2O1)NC(=O)C3=CC=CS3	QXAWIKOPTGQDGT-UHFFFAOYSA-N	InChI=1S/C16H13NO4S/c1-2-20-16(19)14-13(10-6-3-4-7-11(10)21-14)17-15(18)12-8-5-9-22-12/h3-9H,2H2,1H3,(H,17,18)				lincs	LSM-27149;	;formula	C16H13NO4S
chebi:76613				3-hydroxypalmitate		InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1	CCCCCCCCCCCCCC(O)CC([O-])=O	3-OH-C16:0(1-)	3-hydroxyhexadecanoate	beta-hydroxyhexadecanoate	CBWALJHXHCJYTE-UHFFFAOYSA-M	271.41550	C16H31O3	beta-hydroxypalmitate		chebi:57560	chebi:84196		formula	C16H31O3
chebi:50182				3,3'-diindolylmethane		DIM	3,3'-methylenebis(1H-indole)	bis-1H-indol-3-ylmethane	3,3'-methylenebis-1H-indole	InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2	C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12	246.30654	C17H14N2	VFTRKSBEFQDZKX-UHFFFAOYSA-N				cas	1968-05-4;	;beilstein	223072;	;lincs	LSM-4610;	;pmid	12665522;	;formula	C17H14N2
chebi:2213				6-methoxytaxifolin		Cedeodarin	334.27760	(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-2,3-dihydro-4H-1-benzopyran-4-one	C16H14O8	InChI=1S/C16H14O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,14-15,17-19,21-22H,1H3/t14-,15+/m0/s1	FDRYLJGFQYHFHZ-LSDHHAIUSA-N	COc1c(O)cc2O[C@@H]([C@@H](O)C(=O)c2c1O)c1ccc(O)c(O)c1		chebi:48024	chebi:38738	chebi:38745	chebi:48039		kegg	C09770;	;formula	C16H14O8;	;cas	31076-39-8;	;pmid	24655039;	;knapsack	C00008594;	;reaxys	4205932
chebi:66925				2-amino-5-nitrobenzenesulfonic acid		p-nitroaniline-o-sulphonic acid	Nc1ccc(cc1S(O)(=O)=O)[N+]([O-])=O	LTASFWDWBYFZQQ-UHFFFAOYSA-N	2-amino-5-nitrobenzenesulfonic acid	4-Nitro-2-sulfoaniline	C6H6N2O5S	p-nitroanilin-o-sulphonic acid	InChI=1S/C6H6N2O5S/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,7H2,(H,11,12,13)	218.18700	p-Nitroaniline-2-sulfonic acid	p-Nitroaniline-o-sulfonic acid		chebi:33555		cas	96-75-3;	;beilstein	2654142;	;pmid	1650428;	;formula	C6H6N2O5S;	;reaxys	2654142
chebi:52274				sulforhodamine 101		C31H30N2O7S2	InChI=1S/C31H30N2O7S2/c34-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-32-13-3-7-22(28(18)32)30(24)40-31-23-8-4-14-33-12-2-6-19(29(23)33)16-25(27)31/h9-10,15-17H,1-8,11-14H2,(H-,34,35,36,37,38,39)	4-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium-9-yl)-3-sulfobenzenesulfonate	OS(=O)(=O)c1cc(ccc1-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34)S([O-])(=O)=O	606.70900	COIVODZMVVUETJ-UHFFFAOYSA-N				cas	60311-02-6;	;formula	C31H30N2O7S2
chebi:128349				(3aS,4S,9bR)-8-bromo-N-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		434.302	InChI=1S/C20H21BrFN3O2/c1-24-17-7-6-12(21)10-14(17)19-13(18(24)11-26)8-9-25(19)20(27)23-16-5-3-2-4-15(16)22/h2-7,10,13,18-19,26H,8-9,11H2,1H3,(H,23,27)/t13-,18-,19-/m1/s1	C20H21BrFN3O2	QTMRYFNHJBKWDN-UPRAQXHNSA-N	CN1[C@@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)Br)C(=O)NC4=CC=CC=C4F)CO				lincs	LSM-39904;	;formula	C20H21BrFN3O2
chebi:86738				lignin cw compound-2043		416.147117728	C22H24O8	MCQNSCCTKOASQO-AATRIKPKSA-N	InChI=1S/C22H24O8/c1-4-29-22(26)21(20(25)15-8-9-16(24)18(13-15)27-2)30-17-10-7-14(6-5-11-23)12-19(17)28-3/h5-13,20-21,24-25H,4H2,1-3H3/b6-5+	CCOC(C(C(C=1C=CC(=C(C1)OC)O)O)OC=2C=CC(\\C=C\\C=O)=CC2OC)=O				formula	C22H24O8
chebi:110202				acetic acid [(4bS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl] ester		CC(C)C1=C(C=CC2=C1CCC3[C@@]2(CCCC3(C)C)C)OC(=O)C	InChI=1S/C22H32O2/c1-14(2)20-16-8-11-19-21(4,5)12-7-13-22(19,6)17(16)9-10-18(20)24-15(3)23/h9-10,14,19H,7-8,11-13H2,1-6H3/t19?,22-/m1/s1	C22H32O2	328.489	ORVBSFQTFRBNRP-AVKWCDSFSA-N				lincs	LSM-21651;	;formula	C22H32O2
chebi:117084				4-methyl-N-[1-[2-(1-pyrrolidinyl)ethyl]-2-benzimidazolyl]benzamide		CC1=CC=C(C=C1)C(=O)NC2=NC3=CC=CC=C3N2CCN4CCCC4	ZUUSQINWWMDMMW-UHFFFAOYSA-N	InChI=1S/C21H24N4O/c1-16-8-10-17(11-9-16)20(26)23-21-22-18-6-2-3-7-19(18)25(21)15-14-24-12-4-5-13-24/h2-3,6-11H,4-5,12-15H2,1H3,(H,22,23,26)	C21H24N4O	348.442				lincs	LSM-28531;	;formula	C21H24N4O
chebi:61051				lipid hydroperoxide		a hydroperoxy-polyunsaturated fatty acid	33.00670	OO[*]	lipid hydroperoxides	HO2R		chebi:35924		kegg	C01025;	;formula	HO2R
chebi:21412		chebi:46291		L-tyrosinamide		(2S)-2-amino-3-(4-hydroxyphenyl)propanamide	PQFMNVGMJJMLAE-QMMMGPOBSA-N	C9H12N2O2	tyrosinamide	180.20380	L-tyrosinamide	N[C@@H](Cc1ccc(O)cc1)C(N)=O	InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1		chebi:22475		cas	4985-46-0;	;pdbechem	TYC;	;pmid	11557341;	;formula	180.20380	C9H12N2O2;	;reaxys	2693718
chebi:116702				7-(3-hydroxyphenyl)-5-phenyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid ethyl ester		C20H18N4O3	CCOC(=O)C1=C(N=C2N=CNN2C1C3=CC(=CC=C3)O)C4=CC=CC=C4	WRSLSOTXAGNVCZ-UHFFFAOYSA-N	InChI=1S/C20H18N4O3/c1-2-27-19(26)16-17(13-7-4-3-5-8-13)23-20-21-12-22-24(20)18(16)14-9-6-10-15(25)11-14/h3-12,18,25H,2H2,1H3,(H,21,22,23)	362.383		chebi:36087		lincs	LSM-28155;	;formula	C20H18N4O3
chebi:111832				2-[(2S,4aS,12aS)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide		CCNC(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@H](O3)CC(=O)N[C@@H](C)C4=CC=CC=C4)N(C2=O)C	YBRLGVDHYMUGPQ-LGCHTUQSSA-N	C27H34N4O5	InChI=1S/C27H34N4O5/c1-4-28-27(34)30-19-10-13-23-21(14-19)26(33)31(3)22-12-11-20(36-24(22)16-35-23)15-25(32)29-17(2)18-8-6-5-7-9-18/h5-10,13-14,17,20,22,24H,4,11-12,15-16H2,1-3H3,(H,29,32)(H2,28,30,34)/t17-,20-,22-,24+/m0/s1	494.584		chebi:35618		lincs	LSM-23245;	;formula	C27H34N4O5
chebi:50366				6-methylprednisolone		VHRSUDSXCMQTMA-UWKORSIYSA-N	CC1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12?,14-,15-,17-,19+,20-,21-,22-/m0/s1	11beta,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione	C22H30O5	374.47060	(11beta)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione		chebi:77166	chebi:36885		beilstein	7113955;	;formula	C22H30O5
chebi:115302				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-8-[(1-methyl-4-imidazolyl)sulfonyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C25H37N5O6S/c1-7-8-23(31)27-19-9-10-20-21(11-19)36-15-18(3)30(37(33,34)24-14-28(4)16-26-24)12-17(2)22(35-6)13-29(5)25(20)32/h9-11,14,16-18,22H,7-8,12-13,15H2,1-6H3,(H,27,31)/t17-,18+,22+/m1/s1	C25H37N5O6S	YAZPLJHKVLFFGT-FGSXEWAUSA-N	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)S(=O)(=O)C3=CN(C=N3)C)C)OC)C	535.658		chebi:24995		lincs	LSM-26759;	;formula	C25H37N5O6S
chebi:6109				kanamycin A sulfate		582.57828	Kanamycin sulfate	Kanamycin acid sulfate	C18H38N4O15S	InChI=1S/C18H36N4O11.H2O4S/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17;1-5(2,3)4/h4-18,23-29H,1-3,19-22H2;(H2,1,2,3,4)/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-;/m1./s1	Kanamycin monosulfate	Kanamycin A sulfate	Kantrex	C18H36N4O11.H2O4S	OOYGSFOGFJDDHP-KMCOLRRFSA-N	OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O				cas	25389-94-0;	;beilstein	3874279;	;kegg	D00866	C08046;	;formula	C18H36N4O11.H2O4S	C18H38N4O15S
chebi:7453				Nagilactone C		CC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O	DGNOPGIIPQKNHD-PAFIYYKWSA-N	InChI=1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t10-,12-,13+,14-,15+,16+,18-,19-/m1/s1	C19H22O7	Nagilactone C	362.375				cas	24338-53-2;	;kegg	C09138;	;knapsack	C00000270;	;formula	C19H22O7
chebi:89633				Metanephrine		4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenol	DL-3-O-Methyladrenaline	4-Hydroxy-3-methoxy-N-methylphenethanolamine	m-O-Methyladrenaline	O(C)C1=C(O)C=CC(C(O)CNC)=C1	InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3	3-O-Methylepinephrine	Metadrenaline	3-O-Methyl-Adrenaline	DL-Metanephrine	JWJCTZKFYGDABJ-UHFFFAOYSA-N	(+/-)-Metanephrine	C10H15NO3	3-Methoxyadrenaline	197.231	3-Methoxy-adrenaline		chebi:33567		wikipedia	Metanephrine;	;lincs	LSM-1542;	;hmdb	HMDB04063;	;formula	C10H15NO3;	;cas	5001-33-2;	;pmid	4073504	11861444	7251775	3035087	434011	12649306	10338428	7058845	1592353	12153741	836117	9626157	15317907	2026685	2061394
chebi:107616				2-(5,7-dihydroxy-4-methyl-2-oxo-1-benzopyran-3-yl)acetic acid ethyl ester		C14H14O6	RDSHEHFDUUPIAW-UHFFFAOYSA-N	CCOC(=O)CC1=C(C2=C(C=C(C=C2OC1=O)O)O)C	InChI=1S/C14H14O6/c1-3-19-12(17)6-9-7(2)13-10(16)4-8(15)5-11(13)20-14(9)18/h4-5,15-16H,3,6H2,1-2H3	278.258				lincs	LSM-18972;	;formula	C14H14O6
chebi:107957				2-pyridinecarboxylic acid [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] ester		322.264	QSTDXPKISWJLNS-UHFFFAOYSA-N	C15H12F2N2O4	InChI=1S/C15H12F2N2O4/c16-15(17)23-12-7-2-1-5-10(12)19-13(20)9-22-14(21)11-6-3-4-8-18-11/h1-8,15H,9H2,(H,19,20)	C1=CC=C(C(=C1)NC(=O)COC(=O)C2=CC=CC=N2)OC(F)F		chebi:33859		lincs	LSM-19334;	;formula	C15H12F2N2O4
chebi:28889		chebi:9487	chebi:12077	chebi:20507		5,6,7,8-tetrahydropteridine		Tetrahydropteridine	IDAICLIJTRXNER-UHFFFAOYSA-N	InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10)	5,6,7,8-tetrahydropteridine	136.15468	C6H8N4	5,6,7,8-Tetrahydropteridine	C1CNc2ncncc2N1				cas	10593-78-9;	;beilstein	134888;	;kegg	C05650;	;formula	C6H8N4
chebi:118885				N-[(2R,3S,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]propanamide		340.458	C18H32N2O4	UDNDOFJZCBESNN-JYJNAYRXSA-N	CCC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CC(=O)NCC2CCCCC2	InChI=1S/C18H32N2O4/c1-2-17(22)20-15-9-8-14(24-16(15)12-21)10-18(23)19-11-13-6-4-3-5-7-13/h13-16,21H,2-12H2,1H3,(H,19,23)(H,20,22)/t14-,15-,16-/m0/s1				lincs	LSM-30334;	;formula	C18H32N2O4
chebi:67940				5-ethyl-3-hydroxy-4-methyl-2(5H)-furanone		CCC1OC(=O)C(O)=C1C	InChI=1S/C7H10O3/c1-3-5-4(2)6(8)7(9)10-5/h5,8H,3H2,1-2H3	142.15250	C7H10O3	maple furanone	IUFQZPBIRYFPFD-UHFFFAOYSA-N		chebi:50523		chemidplus	0000698102;	;pmid	21381697;	;formula	C7H10O3
chebi:91739				2,2-diphenyl-N-[2,2,2-trichloro-1-[[(4-fluoro-3-nitroanilino)-sulfanylidenemethyl]amino]ethyl]acetamide		C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC3=CC(=C(C=C3)F)[N+](=O)[O-]	InChI=1S/C23H18Cl3FN4O3S/c24-23(25,26)21(30-22(35)28-16-11-12-17(27)18(13-16)31(33)34)29-20(32)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19,21H,(H,29,32)(H2,28,30,35)	C23H18Cl3FN4O3S	555.838	HLCDNLNLQNYZTK-UHFFFAOYSA-N				lincs	LSM-1610;	;formula	C23H18Cl3FN4O3S
chebi:108916				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide		C24H28N4O4S	YQJJHWKDDJGBPX-SPYBWZPUSA-N	InChI=1S/C24H28N4O4S/c1-14-12-28(15(2)13-29)24(31)16-7-6-9-18(21(16)32-19(14)11-25-3)26-22(30)23-27-17-8-4-5-10-20(17)33-23/h4-10,14-15,19,25,29H,11-13H2,1-3H3,(H,26,30)/t14-,15-,19-/m1/s1	468.571	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC4=CC=CC=C4S3)O[C@@H]1CNC)[C@H](C)CO				lincs	LSM-20315;	;formula	C24H28N4O4S
chebi:92263				4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid methyl ester		C17H18N2O4	InChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,19H,5H2,1-4H3	314.336	GADIKQPUNWAMEB-UHFFFAOYSA-N	CCC1=C2C3=CC(=C(C=C3NC2=CN=C1C(=O)OC)OC)OC				lincs	LSM-2318;	;formula	C17H18N2O4
chebi:122550				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C28H38N4O4	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=N4	494.627	DKSPUDZDLBRLRD-BVFVYWQFSA-N	InChI=1S/C28H38N4O4/c1-19-15-32(16-23-10-5-6-13-29-23)20(2)18-36-25-12-11-22(30-27(33)21-8-7-9-21)14-24(25)28(34)31(3)17-26(19)35-4/h5-6,10-14,19-21,26H,7-9,15-18H2,1-4H3,(H,30,33)/t19-,20+,26-/m1/s1		chebi:24995		lincs	LSM-33993;	;formula	C28H38N4O4
chebi:126823				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		DOOBYGIWRRWMMH-OUDXUNEISA-N	InChI=1S/C28H43N3O4/c1-19-15-31(20(2)18-32)27(33)14-23-13-24(29-28(34)22-9-10-22)11-12-25(23)35-26(19)17-30(3)16-21-7-5-4-6-8-21/h11-13,19-22,26,32H,4-10,14-18H2,1-3H3,(H,29,34)/t19-,20+,26+/m0/s1	C28H43N3O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	485.660				lincs	LSM-38386;	;formula	C28H43N3O4
chebi:32179				Talipexole dihydrochloride		Talipexole dihydrochloride	C10H15N3S.2HCl				cas	36085-73-1;	;kegg	D01505;	;formula	C10H15N3S.2HCl
chebi:59215				alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp		Neu5Acalpha2-8Neu5Acalpha2-3Galbeta1-3GalNAcbeta1-4(Neu5Acalpha2-3)Galbeta1-4Glcbeta	GT1a carbohydrate moiety	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO	InChI=1S/C59H96N4O45/c1-15(71)60-29-19(75)5-57(54(90)91,104-45(29)33(80)22(78)8-64)103-26(12-68)37(84)47-31(62-17(3)73)21(77)6-58(106-47,55(92)93)107-48-36(83)25(11-67)98-52(40(48)87)102-44-32(63-18(4)74)51(97-24(10-66)35(44)82)101-43-28(14-70)99-53(100-42-27(13-69)96-50(89)39(86)38(42)85)41(88)49(43)108-59(56(94)95)7-20(76)30(61-16(2)72)46(105-59)34(81)23(79)9-65/h19-53,64-70,75-89H,5-14H2,1-4H3,(H,60,71)(H,61,72)(H,62,73)(H,63,74)(H,90,91)(H,92,93)(H,94,95)/t19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-,36-,37+,38+,39+,40+,41+,42+,43-,44+,45+,46+,47+,48-,49+,50+,51-,52-,53-,57+,58-,59-/m0/s1	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc	1581.39330	NQOVJZWEOYBBET-PZNLBNHOSA-N	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	C59H96N4O45				pmid	17130419;	;formula	C59H96N4O45
chebi:61819				alpha-D-Galp-(1->6)-[alpha-D-Galp-(1->2)]-alpha-D-Galp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp		Gal(1-6)[Gal(1-2)]Gal(1-3)[Man(1-2)Man(1-6)]Man	Gal(1->6)[Gal(1->2)]Gal(1->3)[Man(1->2)Man(1->6)]Man	990.85890	OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@H](O)[C@@H](O)O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H]3O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	alpha-Gal(1->6)-[alpha-Gal(1->2)]-alpha-Gal(1->3)-[alpha-Man(1->2)-alpha-Man(1->6)]-alpha-Man	LHYHTNGLYAVUTP-ZGCHXXJHSA-N	alpha-D-Gal-(1->6)-[alpha-D-Gal-(1->2)]-alpha-D-Gal-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man	C36H62O31	alpha-D-galactosyl-(1->2)-[alpha-D-galactosyl-(1->6)]-alpha-D-galactosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannose	InChI=1S/C36H62O31/c37-1-7-13(41)19(47)24(52)32(60-7)57-5-11-17(45)23(51)30(67-34-26(54)21(49)15(43)9(3-39)62-34)36(64-11)65-28-18(46)12(59-31(56)27(28)55)6-58-35-29(22(50)16(44)10(4-40)63-35)66-33-25(53)20(48)14(42)8(2-38)61-33/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19+,20+,21+,22+,23+,24-,25+,26-,27+,28+,29+,30-,31+,32+,33-,34-,35+,36-/m1/s1	alpha-D-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->6)]-alpha-D-galactopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranose	alpha-Gal-(1->6)-[alpha-Gal-(1->2)]-alpha-Gal-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man				pmid	7818483;	;formula	C36H62O31
chebi:21332				L-idarate(2-)		InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3+,4+/m0/s1	C6H8O8	DSLZVSRJTYRBFB-ORZLYADOSA-L	O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@@H](O)C([O-])=O	208.12290	L-idarate		chebi:35385		formula	C6H8O8
chebi:87428				ethyl 3-hydroxytridecanoate		LOFDGMSAUOHYLH-UHFFFAOYSA-N	3-hydroxy-tridecanoic acid ethyl ester	C15H30O3	ethyl 3-hydroxytridecanoate	258.39690	CCCCCCCCCCC(O)CC(=O)OCC	InChI=1S/C15H30O3/c1-3-5-6-7-8-9-10-11-12-14(16)13-15(17)18-4-2/h14,16H,3-13H2,1-2H3		chebi:13209		hmdb	HMDB59866;	;reaxys	1783172;	;formula	C15H30O3
chebi:16144		chebi:15078	chebi:9101		selenophosphate		selenophosphate	157.93196	trioxidoselenidophosphate(3-)	O3PSe	[O-]P([O-])([O-])=[Se]	[PO3Se](3-)	InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-3	Selenophosphate	JRPHGDYSKGJTKZ-UHFFFAOYSA-K				formula	O3PSe
chebi:65149				alpha-L-Fucp-(1->4)-[beta-D-Galp3S-(1->3)]-beta-D-GlcpNAc		alpha-L-fucopyranosyl-(1->4)-[3-O-sulfo-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C20H35NO18S/c1-5-10(25)12(27)13(28)19(34-5)37-15-8(4-23)35-18(30)9(21-6(2)24)16(15)38-20-14(29)17(39-40(31,32)33)11(26)7(3-22)36-20/h5,7-20,22-23,25-30H,3-4H2,1-2H3,(H,21,24)(H,31,32,33)/t5-,7+,8+,9+,10+,11-,12+,13-,14+,15+,16+,17-,18+,19-,20-/m0/s1	[3OSO3]Galbeta1-3(Fucalpha1-4)GlcNAcbeta	ABZKLZZRLAPTDK-JGMUFZQJSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	609.55300	6-deoxy-alpha-L-galactopyranosyl-(1->4)-[3-O-sulfo-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-L-Fuc-(1->4)-[beta-D-Gal3S-(1->3)]-beta-D-GlcNAc	C20H35NO18S	alpha-L-fucosyl-(1->4)-[3-O-sulfo-beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosamine	(3S)Galb1-3(Fuca1-4)GlcNAcb	(3S)Galbeta1-3(Fucalpha1-4)GlcNAcbeta		chebi:37909		reaxys	19308702;	;formula	C20H35NO18S;	;pmid	19443021	25568069
chebi:94708				4,5-diacetyloxy-9,10-dioxo-2-anthracenecarboxylic acid		368.295	InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)	CC(=O)OC1=CC=CC2=C1C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)OC(=O)C	TYNLGDBUJLVSMA-UHFFFAOYSA-N	C19H12O8		chebi:22580		lincs	LSM-5766;	;formula	C19H12O8
chebi:65582				Carmabin A		703.91050	BRWIYXLUWTZWGU-PBQPNXEGSA-N	N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,2,4-trimethyldec-9-ynamide	C40H57N5O6	InChI=1S/C40H57N5O6/c1-10-11-12-14-17-27(2)24-28(3)38(48)45(8)35(26-31-18-15-13-16-19-31)37(47)42-29(4)39(49)43(6)30(5)40(50)44(7)34(36(41)46)25-32-20-22-33(51-9)23-21-32/h1,13,15-16,18-23,27-30,34-35H,11-12,14,17,24-26H2,2-9H3,(H2,41,46)(H,42,47)/t27?,28?,29-,30-,34-,35-/m0/s1	COc1ccc(C[C@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)C(C)CC(C)CCCCC#C)C(N)=O)cc1		chebi:16670		pmid	9584405	17441769;	;formula	C40H57N5O6
chebi:68125				thunberginol F 7-O-beta-D-glucopyranoside		C21H20O10	OC[C@H]1O[C@@H](Oc2cccc3\\C(OC(=O)c23)=C\\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	(1Z)-1-(3,4-dihydroxybenzylidene)-3-oxo-1,3-dihydro-2-benzofuran-4-yl beta-D-glucopyranoside	QJVBIFNWYBLVDD-APMKNHDFSA-N	InChI=1S/C21H20O10/c22-8-15-17(25)18(26)19(27)21(31-15)30-13-3-1-2-10-14(29-20(28)16(10)13)7-9-4-5-11(23)12(24)6-9/h1-7,15,17-19,21-27H,8H2/b14-7-/t15-,17-,18+,19-,21-/m1/s1	432.37750		chebi:37581	chebi:22798		pmid	21650157;	;formula	C21H20O10;	;reaxys	21646962
chebi:15373		chebi:3107	chebi:13904	chebi:22880		biopterin		C9H11N5O3	2-Amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone	LHQIJBMDNUYRAM-UHFFFAOYSA-N	CC(O)C(O)c1cnc2nc(N)[nH]c(=O)c2n1	InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)	Biopterin	biopterin	2-amino-6-(1,2-dihydroxypropyl)pteridin-4(3H)-one	2-amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone	237.21554				wikipedia	Biopterin;	;kegg	C06313;	;formula	C9H11N5O3;	;cas	22150-76-1;	;drugbank	DB03886;	;pmid	22770225;	;reaxys	234314
chebi:66646				macabarterin		1102.77470	C46H38O32	(2aS,3aS,4R,6aS,7aR,9aR,10R,23aS,24R,30aR,30bR,31S)-1,1,2,2,4,6a,15,16,17,18,19,20,28,29,30a-pentadecahydroxy-8,13,22,26-tetraoxo-1,2,2a,4,5,6a,7,10,11,13,22,23a,24,26,30a,30b-hexadecahydro-3aH,9aH-10,24-(epoxymethano)-3,6,9,12,23,25,30-heptaoxadibenzo[7',8':9',10']cyclododeca[1',2':8,9]cycloundeca[1,2,3,4-def]indeno[5,6-c]fluoren-31-yl 3,4,5-trihydroxybenzoate	[H][C@@]12O[C@]3([H])C(O)(O)C(O)(O)[C@]4(O)Oc5c(O)c(O)cc6C(=O)O[C@H]7[C@@H](O[C@@H]8COC(=O)c9cc(O)c(O)c(O)c9-c9c(O)c(O)c(O)cc9C(=O)O[C@H]7[C@@H]8OC(=O)[C@]3(C[C@]1(O)OC[C@H]2O)[C@@]4([H])c56)OC(=O)c1cc(O)c(O)c(O)c1	InChI=1S/C46H38O32/c47-13-1-9(2-14(48)23(13)53)35(59)77-39-32-31-29(19(72-39)7-70-36(60)10-3-15(49)24(54)27(57)20(10)21-11(37(61)73-31)4-16(50)25(55)28(21)58)75-41(63)42-8-43(64)34(18(52)6-71-43)76-40(42)44(65,66)46(68,69)45(67)33(42)22-12(38(62)74-32)5-17(51)26(56)30(22)78-45/h1-5,18-19,29,31-34,39-40,47-58,64-69H,6-8H2/t18-,19-,29-,31+,32-,33-,34+,39+,40+,42-,43+,45-/m1/s1	VISRMSOIXCRLBK-KEUKPHDASA-N		chebi:37576		reaxys	19321331;	;formula	C46H38O32;	;pmid	19006373
chebi:104883				1-phenyl-N-(3-pyridinylmethyl)-3-thiophen-2-yl-4-pyrazolecarboxamide		C20H16N4OS	C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=CS3)C(=O)NCC4=CN=CC=C4	360.434	InChI=1S/C20H16N4OS/c25-20(22-13-15-6-4-10-21-12-15)17-14-24(16-7-2-1-3-8-16)23-19(17)18-9-5-11-26-18/h1-12,14H,13H2,(H,22,25)	WCGGCAPGLNZRIM-UHFFFAOYSA-N				lincs	LSM-16245;	;formula	C20H16N4OS
chebi:3620				Chlornitrofen		[O-][N+](=O)c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1	MC-338	InChI=1S/C12H6Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H	C12H6Cl3NO3	Chlornitrofen	XQNAUQUKWRBODG-UHFFFAOYSA-N	2,4,6-Trichlorophenyl 4-nitrophenyl ether	318.540		chebi:35618		cas	1836-77-7;	;kegg	C11063;	;formula	C12H6Cl3NO3
chebi:51918				nafcillin(1-)		[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C([O-])=O	InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/p-1/t15-,16+,19-/m1/s1	(2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	GPXLMGHLHQJAGZ-JTDSTZFVSA-M	C21H21N2O5S	413.46792	6beta-(2-ethoxynaphthalene-1-carboxamido)-2,2-dimethylpenam-3alpha-carboxylate		chebi:51356		beilstein	4279301;	;formula	C21H21N2O5S
chebi:64648				enniatin		enniatins		chebi:35213	chebi:24995	chebi:63944		wikipedia	Enniatin;	;pmid	22008903	16535227	11772612	20621153	22070284	19065580	21352844;	;formula	
chebi:85257				3-dehydro-D-gluconic acid		D-ribo-hex-3-ulosonic acid	194.13940	C6H10O7	3-ketogluconic acid	OC[C@@H](O)[C@@H](O)C(=O)[C@@H](O)C(O)=O	3-keto-D-gluconic acid	WTAHRPBPWHCMHW-PAKKCRSFSA-N	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/t2-,3-,5-/m1/s1		chebi:66938	chebi:35868	chebi:47881		formula	C6H10O7
chebi:65398				alvaradoin M		InChI=1S/C25H26O9/c1-10(2)7-16(28)33-24-21(30)23(34-25(32)22(24)31)17-12-5-4-6-14(26)18(12)20(29)19-13(17)8-11(3)9-15(19)27/h4-9,17,21-27,30-32H,1-3H3/t17-,21-,22+,23-,24+,25+/m0/s1	C25H26O9	470.46850	XVEVCPOACUOIOH-AEPXPHGDSA-N	[H][C@]1(O[C@@H](O)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12	(5R)-5-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9,10-dihydroanthracen-9-yl]-3-O-(3-methylbut-2-enoyl)-alpha-L-lyxopyranose	(10S)-C-(3-O-senecioyl)-beta-L-lyxopyranosyl-1,8-dihydroxy-3-methylanthracen-9(10H)-one				pmid	17552563;	;formula	C25H26O9;	;reaxys	11184545
chebi:72811				dimethylindole red		C26H28N2O3S	NTABMUJQZABQGD-UHFFFAOYSA-N	CN1c2ccccc2C(C)(C)\\C1=C/C=C/c1cc[n+](CCCS([O-])(=O)=O)c2ccccc12	1-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium	DIR	3-{4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium-1-yl}propane-1-sulfonate	448.57700	InChI=1S/C26H28N2O3S/c1-26(2)22-12-5-7-14-24(22)27(3)25(26)15-8-10-20-16-18-28(17-9-19-32(29,30)31)23-13-6-4-11-21(20)23/h4-8,10-16,18H,9,17,19H2,1-3H3				pdbechem	DIW;	;pmid	22390683;	;formula	C26H28N2O3S;	;reaxys	18882060
chebi:95886				3-(4-fluorophenyl)-1-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		RIEPFGYATXCXRE-PBDKAQRYSA-N	InChI=1S/C29H34FN3O5S/c1-19-7-5-6-8-25(19)22-9-14-28-26(15-22)38-27(20(2)16-33(21(3)18-34)39(28,36)37)17-32(4)29(35)31-24-12-10-23(30)11-13-24/h5-15,20-21,27,34H,16-18H2,1-4H3,(H,31,35)/t20-,21+,27-/m1/s1	C29H34FN3O5S	555.663	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO				lincs	LSM-7265;	;formula	C29H34FN3O5S
chebi:126669				4-[[[(2S,3S)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	DHFYMYKOVLGPGL-FYQCMVGJSA-N	C31H42N4O6	InChI=1S/C31H42N4O6/c1-20-16-35(21(2)19-36)29(37)25-10-7-11-26(33-31(40)32-24-8-5-4-6-9-24)28(25)41-27(20)18-34(3)17-22-12-14-23(15-13-22)30(38)39/h7,10-15,20-21,24,27,36H,4-6,8-9,16-19H2,1-3H3,(H,38,39)(H2,32,33,40)/t20-,21+,27+/m0/s1	566.690		chebi:22723		lincs	LSM-38232;	;formula	C31H42N4O6
chebi:111482				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		InChI=1S/C30H37N3O5S/c1-21-17-33(22(2)20-34)30(35)26-11-8-12-27(31-39(4,36)37)29(26)38-28(21)19-32(3)18-23-13-15-25(16-14-23)24-9-6-5-7-10-24/h5-16,21-22,28,31,34H,17-20H2,1-4H3/t21-,22-,28+/m1/s1	551.699	YVBCCXLDGZBBDC-XJGOYTCSSA-N	C30H37N3O5S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO				lincs	LSM-22938;	;formula	C30H37N3O5S
chebi:85766				phosphatidylcholine 35:2		GPCho(35:2)	C43H82NO8P	phosphatidylcholine(35:2)	PC 35:2	772.0868	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PC(35:2)		chebi:57643		pmid	23475189;	;formula	C43H82NO8P
chebi:106206				(2S)-2-[(4S,5R)-8-(2-cyclohexylethynyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C23H34N2O4S/c1-17-15-25(18(2)16-26)30(27,28)23-12-11-20(10-9-19-7-5-4-6-8-19)13-21(23)29-22(17)14-24-3/h11-13,17-19,22,24,26H,4-8,14-16H2,1-3H3/t17-,18-,22-/m0/s1	434.594	C23H34N2O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCCC3)O[C@H]1CNC)[C@@H](C)CO	PTEAFCJBUOPAHG-SPEDKVCISA-N		chebi:35618		lincs	LSM-17567;	;formula	C23H34N2O4S
chebi:109390				1,3-dimethyl-8-[2-(1-pyrrolidinyl)ethylthio]-6-sulfanylidene-7H-purin-2-one		InChI=1S/C13H19N5OS2/c1-16-10-9(11(20)17(2)13(16)19)14-12(15-10)21-8-7-18-5-3-4-6-18/h3-8H2,1-2H3,(H,14,15)	325.456	KLAIFKHPSDRWRR-UHFFFAOYSA-N	CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SCCN3CCCC3	C13H19N5OS2				lincs	LSM-20788;	;formula	C13H19N5OS2
chebi:125365				5-(1,2-dihydroxyethyl)-4-hydroxyoxolane-2,3-dione		C(C(C1C(C(=O)C(=O)O1)O)O)O	KRGQEOSDQHTZMX-UHFFFAOYSA-N	C6H8O6	InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-3,5,7-9H,1H2	176.124		chebi:37581		lincs	LSM-36841;	;formula	C6H8O6
chebi:36465		chebi:23273	chebi:12792		cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylate		1,t-2-dihydroxycyclohexa-3,5-diene-r-1-carboxylate	rel-(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate	C7H7O4	1,2t-dihydroxycyclohexa-3,5-diene-1r-carboxylate	cis-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylate	155.12808		chebi:17708		formula	C7H7O4
chebi:107934				1-[(2-chlorophenyl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-5-oxo-2-pyrrolidinecarboxamide		CCN(CCCNC(=O)C1CCC(=O)N1CC2=CC=CC=C2Cl)C3=CC=CC(=C3)C	427.968	InChI=1S/C24H30ClN3O2/c1-3-27(20-10-6-8-18(2)16-20)15-7-14-26-24(30)22-12-13-23(29)28(22)17-19-9-4-5-11-21(19)25/h4-6,8-11,16,22H,3,7,12-15,17H2,1-2H3,(H,26,30)	ICCKEPIIHCJCID-UHFFFAOYSA-N	C24H30ClN3O2				lincs	LSM-19311;	;formula	C24H30ClN3O2
chebi:105139				3-(4-fluorophenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(thiophen-2-ylmethyl)urea		451.472	C23H18FN3O4S	OSDBEEUAEMSEHW-UHFFFAOYSA-N	C1OC2=C(O1)C=C3C(=C2)C=C(C(=O)N3)CN(CC4=CC=CS4)C(=O)NC5=CC=C(C=C5)F	InChI=1S/C23H18FN3O4S/c24-16-3-5-17(6-4-16)25-23(29)27(12-18-2-1-7-32-18)11-15-8-14-9-20-21(31-13-30-20)10-19(14)26-22(15)28/h1-10H,11-13H2,(H,25,29)(H,26,28)				lincs	LSM-16502;	;formula	C23H18FN3O4S
chebi:61377				TDP		5'-rTDP	5' rTDP	5'-ribosylthymidylate diphosphate	ribosylthymine 5'-diphosphate	rTDP	ribosylthymine diphosphate	418.18780	ribosylthymidine diphosphate	CYDYNVMCEGXBEM-JXOAFFINSA-N	C10H16N2O12P2	ribosylthymidine 5'-diphosphate	5-methyluridine 5'-(trihydrogen diphosphate)	ribothymidine 5'-diphosphate	Cc1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	5-methyl-O(5')-trihydroxydiphosphoryluridine	InChI=1S/C10H16N2O12P2/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(23-9)3-22-26(20,21)24-25(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1		chebi:37039		formula	C10H16N2O12P2
chebi:112532				(8S,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		473.566	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	C24H35N5O5	GOEWTOAFXZXQCM-IUKKYPGJSA-N	InChI=1S/C24H35N5O5/c1-17-11-28(18(2)14-30)24(31)5-4-8-29-20(10-25-26-29)15-32-23(17)13-27(3)12-19-6-7-21-22(9-19)34-16-33-21/h6-7,9-10,17-18,23,30H,4-5,8,11-16H2,1-3H3/t17-,18-,23+/m0/s1		chebi:24995		lincs	LSM-23942;	;formula	C24H35N5O5
chebi:105734				4-[[3-[anilino(oxo)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid		C1CCC2=C(CC1)SC(=C2C(=O)NC3=CC=CC=C3)NC(=O)CCC(=O)O	C20H22N2O4S	ITRHUIJAZOOGTM-UHFFFAOYSA-N	386.467	InChI=1S/C20H22N2O4S/c23-16(11-12-17(24)25)22-20-18(14-9-5-2-6-10-15(14)27-20)19(26)21-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H,21,26)(H,22,23)(H,24,25)				lincs	LSM-17096;	;formula	C20H22N2O4S
chebi:16210		chebi:9157	chebi:26688	chebi:15089		sinapoyltartronic acid		COc1cc(cc(OC)c1O)\\C=C\\C(=O)OC(C(O)=O)C(O)=O	326.25556	InChI=1S/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/b4-3+	Sinapoyltartronate	{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}malonic acid	C14H14O9	BILXTXFCLYPNMR-ONEGZZNKSA-N	[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]propanedioic acid	trans-sinapoyltartronate		chebi:33308	chebi:35692		kegg	C02750;	;formula	C14H14O9
chebi:57739				phosphatidate(2-)		224.06220	a 1,2-diacylglycero-3-phosphate	phosphatidate	phosphatidates	[O-]P([O-])(=O)OCC(COC([*])=O)OC([*])=O	C5H5O8PR2	phosphatidate dianion		chebi:62643		formula	C5H5O8PR2
chebi:126829				(6R,7R,8S)-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-7-[4-(3-methylphenyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		480.553	CC1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)S(=O)(=O)C5=CC=CC(=C5)F	CZBKXPNWISBRTA-BFLUCZKCSA-N	InChI=1S/C26H25FN2O4S/c1-17-4-2-5-20(12-17)18-8-10-19(11-9-18)26-23-14-28(15-25(31)29(23)24(26)16-30)34(32,33)22-7-3-6-21(27)13-22/h2-13,23-24,26,30H,14-16H2,1H3/t23-,24+,26+/m0/s1	C26H25FN2O4S				lincs	LSM-38392;	;formula	C26H25FN2O4S
chebi:130773				cyclobutyl-[(8R,9S,10R)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		InChI=1S/C29H34N2O3/c1-34-27-10-3-2-7-22(27)14-11-21-12-15-23(16-13-21)28-25-19-30(29(33)24-8-6-9-24)17-4-5-18-31(25)26(28)20-32/h2-3,7,10,12-13,15-16,24-26,28,32H,4-6,8-9,17-20H2,1H3/t25-,26-,28-/m0/s1	458.593	COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)C5CCC5	C29H34N2O3	NRAVNVUUWRMRFK-NSVAZKTRSA-N				lincs	LSM-42322;	;formula	C29H34N2O3
chebi:70806				imidazol-2-ylacetic acid		OC(=O)Cc1ncc[nH]1	WUJUYHMGDPTLMG-UHFFFAOYSA-N	126.11330	InChI=1S/C5H6N2O2/c8-5(9)3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)(H,8,9)	1H-imidazol-2-ylacetic acid	C5H6N2O2		chebi:38307		pmid	22770225;	;formula	C5H6N2O2;	;reaxys	9189336
chebi:64863				1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-)		[H][C@@](COC([*])=O)(COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC	1-acyl-2-myristoyl-sn-glycero-3-phosphate(2-)	C18H32O8PR	1-acyl-2-myristoyl-sn-glycero-3-phosphate	1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate		chebi:58608		formula	C18H32O8PR
chebi:28574		chebi:22089	chebi:9796		alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer		N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	1876.91640	alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer	Type IIIA glycolipid	C79H135N4O46R	Blood group type 3 chain A	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	GalNAcalpha1-3(Fucalphal-2)Galbeta1-3GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbetal-4Glcbeta1-1Cer	alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer		chebi:24121	chebi:36643		kegg	G00059;	;pmid	3944092	1528196	2579390	1373469	3944091;	;formula	C79H135N4O46R
chebi:29605				gibberellin A9		316.39150	1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid	C19H24O4	Gibberellin A9	[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)CCC[C@@]31OC2=O	MHVYWTXXZIFXDT-YGNOGLJPSA-N	GA9	InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1	(1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid		chebi:20858	chebi:25000	chebi:38305		pmid	24913054	24378220	14324397	24100624	24477351;	;beilstein	4267721;	;kegg	C11863;	;formula	C19H24O4;	;lipid_maps_instance	LMPR0104170020;	;cas	427-77-0;	;metacyc	CPD1F-134;	;knapsack	C00000009;	;reaxys	4267721
chebi:120523				3-methyl-6-(1-pyrrolidinyl)-[1,2,4]triazolo[4,3-b]pyridazine		CC1=NN=C2N1N=C(C=C2)N3CCCC3	203.244	C10H13N5	InChI=1S/C10H13N5/c1-8-11-12-9-4-5-10(13-15(8)9)14-6-2-3-7-14/h4-5H,2-3,6-7H2,1H3	ODRDNKHQIVRNRC-UHFFFAOYSA-N				lincs	LSM-31966;	;formula	C10H13N5
chebi:66732				Periglaucine B		373.39970	[H][C@@]12C[C@]34N(C)CC[C@]3(CC(=O)[C@H](OC)[C@]4(OC)O1)c1cc3OCOc3cc21	QJDYNQYLCIPODD-HVTWWXFQSA-N	C20H23NO6	InChI=1S/C20H23NO6/c1-21-5-4-18-8-13(22)17(23-2)20(24-3)19(18,21)9-16(27-20)11-6-14-15(7-12(11)18)26-10-25-14/h6-7,16-17H,4-5,8-10H2,1-3H3/t16-,17-,18-,19-,20-/m0/s1	(7beta,8beta,10beta)-8,10-epoxy-7,8-dimethoxy-2,3-[methylenebis(oxy)]-17-methyl-6-oxohasubanan				pmid	18396905;	;formula	C20H23NO6
chebi:112025				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C21H32F3N3O5S/c1-14-11-27(9-8-21(22,23)24)15(2)13-32-18-10-16(25-33(5,29)30)6-7-17(18)20(28)26(3)12-19(14)31-4/h6-7,10,14-15,19,25H,8-9,11-13H2,1-5H3/t14-,15+,19-/m1/s1	ICXHXZJPFKZHMO-ZRGWGRIASA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	C21H32F3N3O5S	495.558		chebi:24995		lincs	LSM-23438;	;formula	C21H32F3N3O5S
chebi:17268		chebi:10601	chebi:12826	chebi:12831	chebi:25451	chebi:43559		myo-inositol		Dambose	180.15588	1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE	i-inositol	1,2,3,5/4,6-cyclohexanehexol	Meat sugar	CDAISMWEOUEBRE-GPIVLXJGSA-N	O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	myo-inositol	meso-Inositol	inosite	myo-Inositol	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-	Inositol	cis-1,2,3,5-trans-4,6-cyclohexanehexol	C6H12O6	Ins	1D-myo-Inositol	Myoinositol	L-myo-Inositol	1L-myo-Inositol	(1r,2R,3S,4s,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol	D-myo-Inositol	Bios I	Cyclohexitol		chebi:24848		wikipedia	Inositol;	;pdbechem	INS;	;kegg	D08079	C00137;	;formula	C6H12O6;	;cas	87-89-8;	;metacyc	MYO-INOSITOL;	;knapsack	C00001164;	;reaxys	1907329;	;beilstein	1907329;	;hmdb	HMDB00211;	;gmelin	82918;	;drugbank	DB03106;	;pmid	1694860	22285975	11323092	16410747	17439666	15181167	14583919	22461977	22517104	18650262	17722064	18854045	11772411	12478879	14681857	15295080	838172	19383710	11244303	12832083	11034685	19097871	15558078
chebi:133733				Pro-Hyp zwitterion		C10H16N2O4	O[C@@H]1C[C@H](N(C1)C(=O)[C@H]2[NH2+]CCC2)C([O-])=O	InChI=1S/C10H16N2O4/c13-6-4-8(10(15)16)12(5-6)9(14)7-2-1-3-11-7/h6-8,11,13H,1-5H2,(H,15,16)/t6-,7+,8+/m1/s1	(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate	228.245	pro-hydroxy-pro	L-Pro-L-Hyp zwitterion	ONPXCLZMBSJLSP-CSMHCCOUSA-N		chebi:90799		cas	18684-24-7;	;formula	C10H16N2O4
chebi:112318				6-amino-5-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]-1,3-dimethylpyrimidine-2,4-dione		C20H24ClN7O3S	BFRZYEZJNARVEP-UHFFFAOYSA-N	CC(C1=NN=C(N1C2=CC=C(C=C2)Cl)SCC(=O)C3=C(N(C(=O)N(C3=O)C)C)N)N(C)C	477.969	InChI=1S/C20H24ClN7O3S/c1-11(25(2)3)17-23-24-19(28(17)13-8-6-12(21)7-9-13)32-10-14(29)15-16(22)26(4)20(31)27(5)18(15)30/h6-9,11H,10,22H2,1-5H3				lincs	LSM-23730;	;formula	C20H24ClN7O3S
chebi:8691		chebi:66283		quassimarin		536.56810	FXMIXHYJCNZLFE-UDLAVWPNSA-N	C27H36O11	Quassimarin	[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@]4(C)OC[C@@]13[C@@]4([H])[C@@H](OC(=O)[C@@](C)(CC)OC(C)=O)C(=O)O2	(1beta,11beta,12alpha,15beta)-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-15-yl (2R)-2-(acetyloxy)-2-methylbutanoate	InChI=1S/C27H36O11/c1-7-24(4,38-12(3)28)23(34)37-17-19-26(6)21(32)16(30)18-25(5)13(11(2)8-14(29)20(25)31)9-15(36-22(17)33)27(18,19)10-35-26/h8,13,15-21,30-32H,7,9-10H2,1-6H3/t13-,15+,16+,17+,18+,19-,20+,21-,24+,25-,26+,27+/m0/s1		chebi:18946	chebi:47622	chebi:37407	chebi:51689		kegg	C08777;	;hmdb	HMDB36888;	;formula	536.56810	C27H36O11;	;cas	59938-97-5;	;pmid	11141127	978297	14639632;	;knapsack	C00003725;	;reaxys	1613412
chebi:125415				7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-hydroxyheptanamide		InChI=1S/C21H26ClN3O4S/c1-25-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(26)24-27)17-12-11-15(22)14-19(17)30(25,28)29/h5-6,8-9,11-12,14,21,23,27H,2-4,7,10,13H2,1H3,(H,24,26)	451.969	RQXKGXKJNPGJGP-UHFFFAOYSA-N	CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)NO	C21H26ClN3O4S		chebi:18000		lincs	LSM-36901;	;formula	C21H26ClN3O4S
chebi:35649				morphinan		InChI=1S/C16H21N/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15/h1-2,5-6,14-15,17H,3-4,7-11H2/t14-,15+,16-/m0/s1	227.34468	[H][C@@]12CCCC[C@@]11CCN[C@@H]2Cc2ccccc12	morphinan	C16H21N	INAXVFBXDYWQFN-XHSDSOJGSA-N				beilstein	1375527;	;formula	C16H21N
chebi:118869				N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]ethyl]-4-oxanecarboxamide		InChI=1S/C18H33N3O5/c1-12(2)20-18(24)21-15-4-3-14(26-16(15)11-22)5-8-19-17(23)13-6-9-25-10-7-13/h12-16,22H,3-11H2,1-2H3,(H,19,23)(H2,20,21,24)/t14-,15+,16+/m1/s1	DMROSRCUXVWXJU-PMPSAXMXSA-N	371.472	C18H33N3O5	CC(C)NC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CCNC(=O)C2CCOCC2				lincs	LSM-30318;	;formula	C18H33N3O5
chebi:91732				LSM-1593		InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39?,40+,41-,42-,43+,44?,45+,47+,48+/m0/s1	AZSNMRSAGSSBNP-BEQYTDCESA-N	875.095	CCC(C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)OC6C[C@@H](C([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)C)C	C48H74O14		chebi:50345		lincs	LSM-1593;	;formula	C48H74O14
chebi:84322				dapdiamide C zwitterion		(2S)-2-{[(2S)-3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-2-azaniumylpropanoyl]amino}-4-methylpentanoate	dapdiamide C	314.33760	InChI=1S/C13H22N4O5/c1-7(2)5-9(13(21)22)17-12(20)8(14)6-16-11(19)4-3-10(15)18/h3-4,7-9H,5-6,14H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/b4-3+/t8-,9-/m0/s1	CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)\\C=C\\C(N)=O)C([O-])=O	C13H22N4O5	MJPKMDAPFRGJGV-FBFNWGNUSA-N		chebi:60466		pmid	19807062;	;formula	C13H22N4O5;	;metacyc	CPD-17541
chebi:59233				methoxy mycolic acid		1226.18790	2-{1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl}tetracosanoic acid	KZLRXNDCHXPYTL-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O	C83H164O4	InChI=1S/C83H164O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-30-37-43-49-55-61-67-73-80(83(85)86)81(84)74-68-62-56-50-44-38-31-27-29-35-41-47-53-59-65-71-78-76-79(78)72-66-60-54-48-42-36-32-33-39-45-51-57-63-69-75-82(87-4)77(3)70-64-58-52-46-40-34-28-22-20-18-16-14-12-10-8-6-2/h77-82,84H,5-76H2,1-4H3,(H,85,86)		chebi:27283	chebi:25438		pmid	8917504	10553679;	;formula	C83H164O4
chebi:102615				2-[(3S,6aS,8S,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		C1C[C@H]2[C@@H](COC[C@H](CN2)O)O[C@@H]1CC(=O)NC3CC4=CC=CC=C4C3	InChI=1S/C20H28N2O4/c23-16-10-21-18-6-5-17(26-19(18)12-25-11-16)9-20(24)22-15-7-13-3-1-2-4-14(13)8-15/h1-4,15-19,21,23H,5-12H2,(H,22,24)/t16-,17-,18-,19+/m0/s1	360.448	C20H28N2O4	VINMFOKKSKWMTO-CADBVGFASA-N				lincs	LSM-13962;	;formula	C20H28N2O4
chebi:70091				1-[(9E)-10-(3,4-methylenedioxyphenyl)-9-decenoyl]pyrrolidine		C21H29NO3	O=C(CCCCCCC\\C=C\\c1ccc2OCOc2c1)N1CCCC1	InChI=1S/C21H29NO3/c23-21(22-14-8-9-15-22)11-7-5-3-1-2-4-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2/b10-6+	HRMXETZEKQCWBC-UXBLZVDNSA-N	343.45990				pmid	21158422;	;formula	C21H29NO3
chebi:79096				1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine		1-18:0-2-18:1-phosphatidylserine	18:0-18:1-PS	Phosphatidylserine(18:0/18:1w9)	C42H80NO10P	O-{hydroxy[(2R)-3-(octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}-L-serine	PS(18:0/18:1)	PS(18:0/18:1w9)	Phosphatidylserine(36:1)	Phosphatidylserine(18:0/18:1n9)	PS(18:0/18:1(9Z))	1-octadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphoserine	O-{hydroxy[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(stearoyloxy)propoxy]phosphoryl}-L-serine	InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38-39H,3-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b20-18-/t38-,39+/m1/s1	PS(18:0/18:1n9)	PSer(36:1)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	PSer(18:0/18:1w9)	790.05910	phosphatidyl-L-serine (1-18:0-2-18:1)	PSer(18:0/18:1n9)	1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine	AJFWREUFUPEYII-PAHWMLEVSA-N	PS(36:1)	PSer(18:0/18:1)	Phosphatidylserine(18:0/18:1)		chebi:90433		hmdb	HMDB10163;	;formula	C42H80NO10P;	;lipid_maps_instance	LMGP03010025;	;reaxys	1718518;	;pmid	7866537	12786952	19917234;	;metacyc	CPD-8336
chebi:104847				1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C31H44N4O7	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C	BFYBBBSDVFDXJC-IBSJXXAUSA-N	InChI=1S/C31H44N4O7/c1-20-16-35(21(2)18-36)30(37)25-14-23(32-31(38)33-24-10-12-27-28(15-24)41-19-40-27)9-11-26(25)42-22(3)8-6-7-13-39-29(20)17-34(4)5/h9-12,14-15,20-22,29,36H,6-8,13,16-19H2,1-5H3,(H2,32,33,38)/t20-,21-,22-,29-/m1/s1	584.705		chebi:24995		lincs	LSM-16210;	;formula	C31H44N4O7
chebi:107468				N-(5-methyl-3-isoxazolyl)-2-[[4-(2-methylphenyl)-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]thio]acetamide		492.576	CC1=CC=CC=C1N2C(=NN=C2SCC(=O)NC3=NOC(=C3)C)CN4C5=CC=CC=C5SC4=O	AIJXENIASDJLKH-UHFFFAOYSA-N	InChI=1S/C23H20N6O3S2/c1-14-7-3-4-8-16(14)29-20(12-28-17-9-5-6-10-18(17)34-23(28)31)25-26-22(29)33-13-21(30)24-19-11-15(2)32-27-19/h3-11H,12-13H2,1-2H3,(H,24,27,30)	C23H20N6O3S2				lincs	LSM-18823;	;formula	C23H20N6O3S2
chebi:71870				phosphatidylethanolamine O-42:3 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	PE(O-42:3)	phosphatidylethanolamine(O-42:3)	C47H90NO7P	PE O-42:3	812.1938		chebi:68488		formula	C47H90NO7P
chebi:89155				DG(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z)/0:0)		C43H70O5	DAG(40:7)	DG(18:3/22:4)	FHFMOLLRJAPEPA-JIMQXTMWSA-N	DG(18:3n6/22:4n6)	Diacylglycerol	1-gamma-Linolenoyl-2-adrenoyl-sn-glycerol	Diglyceride	Diacylglycerol(18:3/22:4)	(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate	InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26-29,41,44H,3-10,15-16,20,24-25,30-40H2,1-2H3/b13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-/t41-/m0/s1	DAG(18:3/22:4)	Diacylglycerol(18:3w6/22:4w6)	Diacylglycerol(40:7)	Diacylglycerol(18:3n6/22:4n6)	DG(40:7)	1-g-Linolenoyl-2-adrenoyl-sn-glycerol	DG(18:3w6/22:4w6)	667.015	DAG(18:3n6/22:4n6)	DAG(18:3w6/22:4w6)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O		chebi:18035		hmdb	HMDB07292;	;pmid	20671299;	;formula	C43H70O5
chebi:17472		chebi:640	chebi:19060	chebi:11264		1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide		1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine 1-oxide	C[N+]1([O-])CCC(=CC1)c1ccccc1	FZVSMNOAJGWONA-UHFFFAOYSA-N	1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide	C12H15NO	InChI=1S/C12H15NO/c1-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3	1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide	189.25364				kegg	C04731;	;formula	C12H15NO
chebi:129853				N-[[(2S,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-(3-pyridinylmethyl)-2-azetidinyl]methyl]acetamide		391.507	InChI=1S/C24H29N3O2/c1-17(29)26-14-22-24(21-10-8-20(9-11-21)19-6-2-3-7-19)23(16-28)27(22)15-18-5-4-12-25-13-18/h4-6,8-13,22-24,28H,2-3,7,14-16H2,1H3,(H,26,29)/t22-,23+,24-/m1/s1	CC(=O)NC[C@@H]1[C@H]([C@@H](N1CC2=CN=CC=C2)CO)C3=CC=C(C=C3)C4=CCCC4	UTZGYQUFVFLGRA-TZRRMPRUSA-N	C24H29N3O2				lincs	LSM-41404;	;formula	C24H29N3O2
chebi:127151				D-O,2,3-trimethyltyrosine		O(C1=C(C(=C(C[C@@H](N)C(O)=O)C=C1)C)C)C	C12H17NO3	O,2,3-trimethyl-D-tyrosine	XOXKSLGPWZNSBO-SNVBAGLBSA-N	InChI=1S/C12H17NO3/c1-7-8(2)11(16-3)5-4-9(7)6-10(13)12(14)15/h4-5,10H,6,13H2,1-3H3,(H,14,15)/t10-/m1/s1	223.269	(2R)-2-amino-3-(4-methoxy-2,3-dimethylphenyl)propanoic acid		chebi:90142		formula	C12H17NO3
chebi:128618				(6S,7S,8R)-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F	484.519	InChI=1S/C29H25FN2O4/c1-36-24-14-6-20(7-15-24)3-2-19-4-8-21(9-5-19)28-25-16-31(17-27(34)32(25)26(28)18-33)29(35)22-10-12-23(30)13-11-22/h4-15,25-26,28,33H,16-18H2,1H3/t25-,26+,28+/m1/s1	UHEZHVIWXIFSSE-PBWSGDRGSA-N	C29H25FN2O4				lincs	LSM-40172;	;formula	C29H25FN2O4
chebi:104958				3-(prop-2-enylthio)-[1,2,4]triazino[5,6-d][3,1]benzoxazepine		270.311	TWOXIZRBEBZPRL-UHFFFAOYSA-N	C=CCSC1=NC2=C(C3=CC=CC=C3N=CO2)N=N1	C13H10N4OS	InChI=1S/C13H10N4OS/c1-2-7-19-13-15-12-11(16-17-13)9-5-3-4-6-10(9)14-8-18-12/h2-6,8H,1,7H2		chebi:35683		lincs	LSM-16321;	;formula	C13H10N4OS
chebi:132921				clodinafop-propargyl		2-propynyl (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate	prop-2-yn-1-yl (2R)-2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoate	349.741	clodinafop propargyl ester	C=1C(=C(N=CC1Cl)OC=2C=CC(=CC2)O[C@@H](C(OCC#C)=O)C)F	(R)-2-(4-((5-chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propionic acid 2-propynyl ester	InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1	Topik	C17H13ClFNO4	prop-2-ynyl (R)-2-[4-(5-chloro-3-fluoro-2-pyridyloxy)phenoxy]propionate	JBDHZKLJNAIJNC-LLVKDONJSA-N		chebi:35618	chebi:33308	chebi:34935		pesticides	derivatives/clodinafop-propargyl;	;formula	C17H13ClFNO4;	;cas	105512-06-9;	;patent	EP248968	US47133109;	;reaxys	8857008;	;pmid	16047877	24121741	24502211	26578063	18605901	12880264	23612716	26065513
chebi:9656				Tremetone		Tremetone	C13H14O2	InChI=1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3/t13-/m1/s1	UVYUUQGGBNKRFU-CYBMUJFWSA-N	202.250	CC(=C)[C@H]1Cc2cc(ccc2O1)C(C)=O				cas	4976-25-4;	;kegg	C08992;	;knapsack	C00002412;	;formula	C13H14O2
chebi:66280				Tungtungmadic acid		518.46670	InChI=1S/C25H26O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-3,5-7,9-10,19-20,23,26-30,35H,4,8,11-12H2,(H,33,34)/b7-3+	OC1CC(O)(CC(OC(=O)\\C=C\\c2ccc(O)c(O)c2)C1OC(=O)CCc1ccc(O)c(O)c1)C(O)=O	3-caffeoyl-4-dihydrocaffeoyl quinic acid	C25H26O12	WPEARBZAFBYHRG-XVNBXDOJSA-N		chebi:26493		pmid	16276965;	;formula	C25H26O12
chebi:80484				pinocembrin chalcone		(2E)-3-phenyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one	InChI=1S/C15H12O4/c16-11-8-13(18)15(14(19)9-11)12(17)7-6-10-4-2-1-3-5-10/h1-9,16,18-19H/b7-6+	LOYXTWZXLWHMBX-VOTSOKGWSA-N	C15H12O4	256.25340	Oc1cc(O)c(C(=O)\\C=C\\c2ccccc2)c(O)c1	2',4',6'-trihydroxychalcone		chebi:23086		kegg	C16404;	;formula	C15H12O4;	;lipid_maps_instance	LMPK12120243;	;pmid	20921932	11809068;	;knapsack	C00006933;	;reaxys	1884469
chebi:9220				Sphagnum acid		InChI=1S/C11H10O5/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-5,12H,6H2,(H,13,14)(H,15,16)/b8-5+	VOWYJJSQRYBVGK-VMPITWQZSA-N	OC(=O)C\\C(c1ccc(O)cc1)=C/C(O)=O	222.195	C11H10O5	Sphagnum acid		chebi:24689		cas	57100-28-4;	;kegg	C10496;	;knapsack	C00002779;	;formula	C11H10O5
chebi:62341				alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-Galp		InChI=1S/C26H45NO20/c1-6-12(32)17(37)18(38)25(41-6)47-22-21(46-24-11(27-7(2)31)16(36)13(33)8(3-28)43-24)15(35)10(5-30)44-26(22)45-20-14(34)9(4-29)42-23(40)19(20)39/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15-,16+,17+,18-,19+,20-,21-,22+,23+,24+,25-,26-/m0/s1	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-Gal	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-beta-D-galactose	C26H45NO20	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose	691.63020	MOIVXTCTXQHTFY-PPUAUKEVSA-N	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-D-galactopyranose				pmid	7521740;	;formula	C26H45NO20
chebi:125775				(1S)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-N-propyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		WLJAXZCEIQXDRN-JOCHJYFZSA-N	466.549	CCCNC(=O)N1CC2(CN(C2)CC3=CC(=CC=C3)F)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC	InChI=1S/C26H31FN4O3/c1-3-9-28-25(33)31-16-26(14-30(15-26)12-17-5-4-6-18(27)10-17)23-20-8-7-19(34-2)11-21(20)29-24(23)22(31)13-32/h4-8,10-11,22,29,32H,3,9,12-16H2,1-2H3,(H,28,33)/t22-/m1/s1	C26H31FN4O3				lincs	LSM-37344;	;formula	C26H31FN4O3
chebi:102183				2-[(3R,6aS,8S,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone		449.517	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)C4=CC=CC=C4F)O	JLPSQBARJGYMKN-SQBLYHGDSA-N	InChI=1S/C23H32FN3O5/c1-25-8-10-26(11-9-25)22(29)12-17-6-7-20-21(32-17)15-31-14-16(28)13-27(20)23(30)18-4-2-3-5-19(18)24/h2-5,16-17,20-21,28H,6-15H2,1H3/t16-,17+,20+,21-/m1/s1	C23H32FN3O5				lincs	LSM-13541;	;formula	C23H32FN3O5
chebi:67506				1-O-3,4-dimethoxy-5-hydroxyphenyl-(6-O-vanilloyl)-beta-D-glucopyranoside		3-hydroxy-4,5-dimethoxyphenyl 6-O-(4-hydroxy-3-methoxybenzoyl)-beta-D-glucopyranoside	482.43460	C22H26O12	COc1cc(ccc1O)C(=O)OC[C@H]1O[C@@H](Oc2cc(O)c(OC)c(OC)c2)[C@H](O)[C@@H](O)[C@@H]1O	WCXHEUMNHRAWIJ-NFSXTHTRSA-N	InChI=1S/C22H26O12/c1-29-14-6-10(4-5-12(14)23)21(28)32-9-16-17(25)18(26)19(27)22(34-16)33-11-7-13(24)20(31-3)15(8-11)30-2/h4-8,16-19,22-27H,9H2,1-3H3/t16-,17-,18+,19-,22-/m1/s1		chebi:36054	chebi:22798	chebi:51681		reaxys	21534289;	;formula	C22H26O12;	;pmid	21473609
chebi:70967				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc		InChI=1S/C68H114N4O50/c1-15-33(84)43(94)48(99)63(106-15)104-14-28-55(39(90)29(59(103)107-28)69-16(2)80)116-60-30(70-17(3)81)40(91)54(26(12-79)112-60)119-66-51(102)56(120-68-58(47(98)37(88)23(9-76)111-68)122-62-32(72-19(5)83)42(93)53(25(11-78)114-62)118-65-50(101)45(96)35(86)21(7-74)109-65)38(89)27(115-66)13-105-67-57(46(97)36(87)22(8-75)110-67)121-61-31(71-18(4)82)41(92)52(24(10-77)113-61)117-64-49(100)44(95)34(85)20(6-73)108-64/h15,20-68,73-79,84-103H,6-14H2,1-5H3,(H,69,80)(H,70,81)(H,71,82)(H,72,83)/t15-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-,49+,50+,51-,52+,53+,54+,55+,56-,57-,58-,59+,60-,61-,62-,63+,64-,65-,66-,67-,68+/m0/s1	1787.62960	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosamine	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4(Fucalpha1-6)GlcNAcbeta	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosamine	C68H114N4O50	WWOGFSBVRNWZBV-KVMLNOKXSA-N	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc				pmid	19443021;	;formula	C68H114N4O50
chebi:122272				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		449.498	NAHOTKSUDDAWEB-ABSDTBQOSA-N	C22H31N3O7	InChI=1S/C22H31N3O7/c26-13-20-17(24-22(28)15-1-4-18-19(11-15)31-14-30-18)3-2-16(32-20)5-6-23-21(27)12-25-7-9-29-10-8-25/h1,4,11,16-17,20,26H,2-3,5-10,12-14H2,(H,23,27)(H,24,28)/t16-,17-,20+/m0/s1	C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)C3=CC4=C(C=C3)OCO4		chebi:22475		lincs	LSM-33715;	;formula	C22H31N3O7
chebi:105810				4-[(2-hydroxyanilino)methylidene]-2-(2-thiazolyl)isoquinoline-1,3-dione		363.392	InChI=1S/C19H13N3O3S/c23-16-8-4-3-7-15(16)21-11-14-12-5-1-2-6-13(12)17(24)22(18(14)25)19-20-9-10-26-19/h1-11,21,23H	C19H13N3O3S	XAPNQRKVHUODFY-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=CNC3=CC=CC=C3O)C(=O)N(C2=O)C4=NC=CS4				lincs	LSM-17171;	;formula	C19H13N3O3S
chebi:51256				amoxicillin(1-)		6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylate	(2S,5R,6R)-6-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	364.39734	C16H18N3O5S	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C([O-])=O	InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/p-1/t9-,10-,11+,14-/m1/s1	LSQZJLSUYDQPKJ-NJBDSQKTSA-M		chebi:51356		beilstein	6077298;	;formula	C16H18N3O5S
chebi:97827				N-[(2R,4aR,12aR)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide		CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N5CCOCC5	C27H29F2N3O6	529.533	RISZPRWRWDPXQV-XANCMCCPSA-N	InChI=1S/C27H29F2N3O6/c1-31-22-6-4-18(14-25(33)32-8-10-36-11-9-32)38-24(22)15-37-23-7-3-17(13-19(23)27(31)35)30-26(34)16-2-5-20(28)21(29)12-16/h2-3,5,7,12-13,18,22,24H,4,6,8-11,14-15H2,1H3,(H,30,34)/t18-,22-,24+/m1/s1				lincs	LSM-9206;	;formula	C27H29F2N3O6
chebi:31992				Phenprobamate		Phenprobamate	C10H13NO2				cas	673-31-4;	;kegg	D01824;	;formula	C10H13NO2
chebi:31654				gliclazide		323.41100	BOVGTQGAOIONJV-UHFFFAOYSA-N	1-(hexahydrocyclopenta(c)pyrrol-2(1H)-yl)-3-(p-tolylsulfonyl)urea	Glimicron	Cc1ccc(cc1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1	C15H21N3O3S	Gliclazide	InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)	1-(3-azabicyclo(3.3.0)oct-3-yl)-3-(p-tolylsulfonyl)urea	N-(hexahydrocyclopenta[c]pyrrol-2(1H)-ylcarbamoyl)-4-methylbenzenesulfonamide		chebi:76983		wikipedia	Gliclazide;	;beilstein	1657836;	;lincs	LSM-5096;	;kegg	D01599;	;hmdb	HMDB15252;	;formula	C15H21N3O3S;	;cas	21187-98-4;	;drugbank	DB01120;	;pmid	22118706	9226746	22183301	14871415	22411174	16631804	10048179	22732450;	;reaxys	1657836
chebi:73003		chebi:84792	chebi:60378		1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphocholine		IIZPXYDJLKNOIY-JXPKJXOSSA-N	PC(36:4)	Phosphatidylcholine(16:0/20:4)	Lecithin	(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate	782.08170	PC(16:0/20:4(5Z,8Z,11Z,14Z))	GPCho(16:0/20:4)	Phosphatidylcholine(16:0/20:4omega6)	Phosphatidylcholine(36:4)	PC[16:0/20:4(5Z,8Z,11Z,14Z)]	C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)COC(=O)CCCCCCCCCCCCCCC	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphocholine	1-palmitoyl-2-arachidonoyl-GPC	1-Palmitoyl-2-arachidonyl-gpc	Phosphatidylcholine(16:0/20:4w6)	PAPC	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,42H,6-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/b16-14-,21-20-,25-23-,31-29-/t42-/m1/s1	C44H80NO8P	GPCho(16:0/20:4omega6)	PC(16:0/20:4)	1-O-hexadecanoyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine	GPC(16:0/20:4)	GPCho(36:4)	782.083	GPCho(16:0/5Z,8Z,11Z,14Z-20:4)	PC(16:0/20:4omega6)	1-palmitoyl-2-arachidonoyl-sn-glycero-3-phosphocholine	(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine	1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4)	1-Palmitoyl-2-arachidonyl-phosphatidylcholine		chebi:64520		beilstein	7738062;	;hmdb	HMDB07982;	;formula	782.083	C44H80NO8P;	;lipid_maps_instance	LMGP01010007;	;cas	6931-56-2;	;reaxys	7738602;	;pmid	15913955
chebi:126738				1-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		InChI=1S/C22H36N4O4/c1-14(2)23-22(29)24-18-7-8-19-17(9-18)10-21(28)26(16(4)13-27)11-15(3)20(30-19)12-25(5)6/h7-9,14-16,20,27H,10-13H2,1-6H3,(H2,23,24,29)/t15-,16-,20-/m1/s1	C22H36N4O4	VNWGQZGENSFMNJ-JXXFODFXSA-N	420.546	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C)[C@H](C)CO		chebi:35618		lincs	LSM-38301;	;formula	C22H36N4O4
chebi:50061		chebi:29454		ent-sandaracopimara-8(14),15-diene		ent-sandaracopimara-8(14),15-diene	C20H32	272.46808	(+)-Sandaracopimaradiene	XDSYKASBVOZOAG-LFGUQSLTSA-N	ent-sandaracopimaradiene	InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m1/s1	[H][C@@]12CC[C@@](C)(C=C)C=C1CC[C@]1([H])C(C)(C)CCC[C@@]21C	5beta,9beta,10alpha-pimara-8(14),15-diene		chebi:50062		beilstein	6568578;	;cas	21738-16-9;	;kegg	C11877	C18227;	;knapsack	C00000883;	;formula	C20H32
chebi:96080				N-[[(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyrazinecarboxamide		480.560	GDMNEEJFLGDCSP-KGVIQGDOSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)C(=O)C3=NC=CN=C3)[C@@H](C)CO	InChI=1S/C25H32N6O4/c1-17-14-31(18(2)16-32)24(33)20-11-19(7-6-10-29(3)4)12-28-23(20)35-22(17)15-30(5)25(34)21-13-26-8-9-27-21/h8-9,11-13,17-18,22,32H,10,14-16H2,1-5H3/t17-,18+,22-/m1/s1	C25H32N6O4		chebi:37622		lincs	LSM-7459;	;formula	C25H32N6O4
chebi:70420				2-amino-4-formylaminooxy-but-3E-enoic acid		N[C@@H](\\C=C\\ONC=O)C(O)=O	germination-arrest factor	4-formylaminooxyvinylglycine	InChI=1S/C5H8N2O4/c6-4(5(9)10)1-2-11-7-3-8/h1-4H,6H2,(H,7,8)(H,9,10)/b2-1+/t4-/m0/s1	C5H8N2O4	160.12800	BICCALWGKRVQAV-QPHDTYRISA-N		chebi:83925		chemspider	28288253;	;pmid	20979386;	;formula	C5H8N2O4
chebi:66211				terpendole L		LLRYILBJBZFIRA-YPNCZJMTSA-N	C37H49NO5	[H][C@@]12CC[C@]3(O)[C@](C)(CC[C@]4([H])O[C@@]5([H])[C@@]([H])(O[C@@H](OC5(C)C)C=C(C)C)[C@@]5([H])O[C@@]345)[C@@]1(C)c1[nH]c3cccc(CC=C(C)C)c3c1C2	(3S,4aR,4bR,5aS,5bS,7aS,13bS,13cR,15aS,16aS)-1,1,13b,13c-tetramethyl-9-(3-methylbut-2-en-1-yl)-3-(2-methylprop-1-en-1-yl)-1,4a,4b,6,7,7a,8,13,13b,13c,14,15,15a,16a-tetradecahydro-5bH-[1,3]dioxino[5'',4'':2',3']oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indol-5b-ol	587.78870	InChI=1S/C37H49NO5/c1-20(2)12-13-22-10-9-11-25-28(22)24-19-23-14-17-36(39)34(7,35(23,8)30(24)38-25)16-15-26-37(36)32(43-37)29-31(40-26)33(5,6)42-27(41-29)18-21(3)4/h9-12,18,23,26-27,29,31-32,38-39H,13-17,19H2,1-8H3/t23-,26-,27-,29+,31-,32+,34+,35+,36-,37-/m0/s1		chebi:32955	chebi:26878		reaxys	7401070;	;formula	C37H49NO5;	;pmid	7592023
chebi:122061				3-[[2-(4-fluorophenoxy)-1-oxoethyl]amino]-2-benzofurancarboxylic acid ethyl ester		InChI=1S/C19H16FNO5/c1-2-24-19(23)18-17(14-5-3-4-6-15(14)26-18)21-16(22)11-25-13-9-7-12(20)8-10-13/h3-10H,2,11H2,1H3,(H,21,22)	JJGFZJWPTMPRCJ-UHFFFAOYSA-N	357.333	CCOC(=O)C1=C(C2=CC=CC=C2O1)NC(=O)COC3=CC=C(C=C3)F	C19H16FNO5				lincs	LSM-33504;	;formula	C19H16FNO5
chebi:9059				Scopoline		155.195	Scopoline	CN1C2CC3CC1[C@H](O)C2O3	InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/t4?,5?,6?,7-,8?/m0/s1	MEGPURSNXMUDAE-IKTQEEBSSA-N	C8H13NO2				cas	487-27-4;	;kegg	C10866;	;knapsack	C00002302;	;formula	C8H13NO2
chebi:34420				4-Hydroxybenzo[a]pyrene		URKORCVBWWKYKY-UHFFFAOYSA-N	4-Hydroxybenzo[a]pyrene	C20H12O	Oc1cc2cc3ccccc3c3ccc4cccc1c4c23	InChI=1S/C20H12O/c21-18-11-14-10-13-4-1-2-6-15(13)16-9-8-12-5-3-7-17(18)19(12)20(14)16/h1-11,21H	268.309				cas	37574-48-4;	;kegg	C14560;	;formula	C20H12O
chebi:22592				arabinaric acid				chebi:25896		formula	
chebi:43896		chebi:12328	chebi:43894		alpha-D-mannose 6-phosphate		6-H2PO3Manalpha	(6P)Mana	O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6+/m1/s1	ALPHA-D-MANNOSE-6-PHOSPHATE	C6H13O9P	NBSCHQHZLSJFNQ-PQMKYFCFSA-N	6-O-phosphono-alpha-D-mannopyranose	Man6P	(6P)Manalpha	260.13578	alpha-D-mannopyranose 6-(dihydrogen phosphate)		chebi:48066		pdbechem	M6P;	;formula	C6H13O9P	260.13578;	;beilstein	2334882;	;drugbank	DB02900;	;pmid	19443021	26503547	25568069;	;reaxys	2334882
chebi:30304				antimony(0)		Stibium metallicum	Sbn	Sb(0)	Sb	antimony(0)	Antimony, metallic	antimony				cas	7440-36-0;	;gmelin	16305;	;formula	Sb
chebi:37777				cimigenol		CNBHUROFMYCHGI-IEUUZZHOSA-N	InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1	[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2	C30H48O5	(23R,24S)-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostane-3beta,15alpha,25-triol	488.69912				beilstein	1356354;	;kegg	C17538;	;formula	C30H48O5
chebi:117544				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C23H23F3N2O6	InChI=1S/C23H23F3N2O6/c1-32-20(30)10-15-9-17-16-8-14(6-7-18(16)34-21(17)19(11-29)33-15)28-22(31)27-13-4-2-12(3-5-13)23(24,25)26/h2-8,15,17,19,21,29H,9-11H2,1H3,(H2,27,28,31)/t15-,17-,19+,21+/m0/s1	MSQUSFAFSKSPPL-ICSUOEFDSA-N	COC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F	480.435				lincs	LSM-28993;	;formula	C23H23F3N2O6
chebi:125789				(1R)-1'-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		CCCNC(=O)N1CC2(CCN(CC2)S(=O)(=O)C3=CC=CC=C3)C4=C([C@@H]1CO)N(C5=C4C=CC(=C5)OC)C	MKPFNOFVGQTMAY-DEOSSOPVSA-N	540.676	C28H36N4O5S	InChI=1S/C28H36N4O5S/c1-4-14-29-27(34)32-19-28(12-15-31(16-13-28)38(35,36)21-8-6-5-7-9-21)25-22-11-10-20(37-3)17-23(22)30(2)26(25)24(32)18-33/h5-11,17,24,33H,4,12-16,18-19H2,1-3H3,(H,29,34)/t24-/m0/s1				lincs	LSM-37358;	;formula	C28H36N4O5S
chebi:89384				PC(20:0/22:2(13Z,16Z))		InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,48H,6-13,15,17-19,21,23-47H2,1-5H3/b16-14-,22-20-/t48-/m1/s1	GPCho(42:2)	1-Arachidonyl-2-docosadienoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(20:0/22:2)	GPCho(20:0/22:2)	Phosphatidylcholine(20:0/22:2n6)	Lecithin	GPCho(20:0/22:2n6)	PC(20:0/22:2w6)	BLJPXEWRRNWICS-NWFGWYPUSA-N	C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(20:0/22:2n6)	Phosphatidylcholine(20:0/22:2w6)	(2-{[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-(icosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(42:2)	C50H96NO8P	870.275	PC(20:0/22:2)	PC aa C42:2	PC(42:2)	GPCho(20:0/22:2w6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08284;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H96NO8P;	;pmid	24023812
chebi:35663				carane		InChI=1S/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3	CC1CCC2C(C1)C2(C)C	3,7,7-trimethylbicyclo[4.1.0]heptane	C10H18	138.24992	carane	BWRHOYDPVJPXMF-UHFFFAOYSA-N				cas	554-59-6;	;beilstein	2496763;	;reaxys	2496763;	;formula	C10H18;	;lipid_maps_instance	LMPR0102120028
chebi:6856				methyl caffeate		COC(=O)\\C=C\\c1ccc(O)c(O)c1	C10H10O4	methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	Caffeic acid, methyl ester	194.18400	InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+	Methyl caffeate	OCNYGKNIVPVPPX-HWKANZROSA-N		chebi:65331	chebi:25248		wikipedia	Methyl_caffeate;	;kegg	C10477;	;formula	C10H10O4;	;cas	3843-74-1;	;pmid	21963451;	;knapsack	C00002759;	;reaxys	2938303
chebi:45658		chebi:45655	chebi:22056	chebi:90363		S-methylcysteine		C4H9NO2S	CSC[C@H](N)C(O)=O	S-methyl-L-cysteine	(R)-2-amino-3-(methylthio)propanoic acid	3-(Methylthio)-L-alanine	L-Methylcysteine	135.18500	IDIDJDIHTAOVLG-VKHMYHEASA-N	InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1	(2R)-2-amino-3-(methylsulfanyl)propanoic acid	S-METHYLCYSTEINE		chebi:47915		pdbechem	SMC;	;hmdb	HMDB02108;	;formula	C4H9NO2S;	;cas	1187-84-4;	;drugbank	DB02216;	;reaxys	1721675;	;pmid	26887651	25650289	508804	15161248	26928722	993852	23417484	19367645	21110385	7451605;	;metacyc	S-METHYL-L-CYSTEINE
chebi:28779		chebi:19041	chebi:624		1-formylindan-2-one		2-oxoindane-1-carbaldehyde	160.16932	[H]C(=O)C1C(=O)Cc2ccccc12	C10H8O2	TTZVRMUMCHLXAS-UHFFFAOYSA-N	2-oxo-2,3-dihydro-1H-indene-1-carbaldehyde	InChI=1S/C10H8O2/c11-6-9-8-4-2-1-3-7(8)5-10(9)12/h1-4,6,9H,5H2	1-Formyl-2-indanone		chebi:24094		beilstein	6135946;	;um-bbd_compid	c0401;	;kegg	C07726;	;formula	C10H8O2
chebi:117215				5-methyl-3-[(N-methylanilino)methylidene]-2-thiophenone		OSPOLNHPFDNMAQ-UHFFFAOYSA-N	C13H13NOS	CC1=CC(=CN(C)C2=CC=CC=C2)C(=O)S1	231.315	InChI=1S/C13H13NOS/c1-10-8-11(13(15)16-10)9-14(2)12-6-4-3-5-7-12/h3-9H,1-2H3				lincs	LSM-28664;	;formula	C13H13NOS
chebi:80939				Furocaespitane		C12H16BrClO	Cc1occc1[C@H]1CC[C@](C)(Cl)[C@@H](Br)C1	PIJSECHHFPTCLU-DLOVCJGASA-N	InChI=1S/C12H16BrClO/c1-8-10(4-6-15-8)9-3-5-12(2,14)11(13)7-9/h4,6,9,11H,3,5,7H2,1-2H3/t9-,11-,12-/m0/s1	291.61200				cas	51847-78-0;	;kegg	C17113;	;knapsack	C00011941;	;formula	C12H16BrClO
chebi:111032				1-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		QSYAMXVABCSWEP-NBOGMJGSSA-N	622.720	C32H45F3N4O5	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F	InChI=1S/C32H45F3N4O5/c1-21-18-39(22(2)20-40)30(41)27-17-26(37(4)5)14-15-28(27)44-23(3)9-7-8-16-43-29(21)19-38(6)31(42)36-25-12-10-24(11-13-25)32(33,34)35/h10-15,17,21-23,29,40H,7-9,16,18-20H2,1-6H3,(H,36,42)/t21-,22-,23+,29+/m1/s1		chebi:24995		lincs	LSM-22475;	;formula	C32H45F3N4O5
chebi:58772				L-methionine (S)-S-oxide zwitterion		InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1	L-methionine (S)-S-oxide	165.21100	QEFRNWWLZKMPFJ-MFXDVPHUSA-N	C[S@](=O)CC[C@H]([NH3+])C([O-])=O	(2S)-2-azaniumyl-4-[(S)-methylsulfinyl]butanoate	C5H11NO3S				formula	C5H11NO3S
chebi:89482				SM(d18:0/14:0)		N-(Tetradecanoyl)-sphing-4-enine-1-phosphocholine	C37H77N2O6P	MJAFYELZQYPMQG-MPQUPPDSSA-N	(2-{[(2S,3R)-3-hydroxy-2-tetradecanamidooctadecyl phosphonato]oxy}ethyl)trimethylazanium	C14 Sphingomyelin	Sphingomyelin (d18:0/14:0)	Sphingomyelin	676.992	CCCCCCCCCCCCCCC[C@H]([C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(CCCCCCCCCCCCC)=O)O	InChI=1S/C37H77N2O6P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-36(40)35(34-45-46(42,43)44-33-32-39(3,4)5)38-37(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h35-36,40H,6-34H2,1-5H3,(H-,38,41,42,43)/t35-,36+/m0/s1		chebi:64583		wikipedia	Sphingomyelin;	;hmdb	HMDB12085;	;pmid	20671299;	;formula	C37H77N2O6P
chebi:97215				2-[(1S,3R,4aR,9aS)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide		ALHQUDNRSCILRO-YZBYQZESSA-N	InChI=1S/C24H35N3O5/c1-2-10-25-22(29)13-17-12-19-18-11-16(27-24(30)26-15-6-4-3-5-7-15)8-9-20(18)32-23(19)21(14-28)31-17/h8-9,11,15,17,19,21,23,28H,2-7,10,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,19-,21+,23+/m1/s1	C24H35N3O5	445.553	CCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCCC4				lincs	LSM-8594;	;formula	C24H35N3O5
chebi:67728				Furospongin-4		CTCIQHXSVBRPQY-STZPRAENSA-N	428.56100	InChI=1S/C26H36O5/c1-20(11-6-14-23-17-18-31-19-23)9-5-10-21(2)12-7-15-24(25(27)28)16-8-13-22(3)26(29)30-4/h10-11,13,15,17-19H,5-9,12,14,16H2,1-4H3,(H,27,28)/b20-11+,21-10+,22-13+,24-15-	(2Z,6E,10E)-13-(furan-3-yl)-2-[(E)-5-methoxy-4-methyl-5-oxopent-3-enyl]-6,10-dimethyltrideca-2,6,10-trienoic acid	C26H36O5	COC(=O)C(\\C)=C\\CC\\C(=C\\CC\\C(C)=C\\CC\\C(C)=C\\CCc1ccoc1)C(O)=O				pmid	21548580;	;formula	C26H36O5
chebi:97488				LSM-8867		InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-7-5-6-16(12-24)21(18)30-11-10-17-8-9-19(29-4)20(31-17)14-26(3)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17+,19-,20-/m0/s1	WNHZFTQVONQUSH-RKOGWWSCSA-N	C23H31N3O5	429.510	C[C@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C		chebi:24995		lincs	LSM-8867;	;formula	C23H31N3O5
chebi:92595				N-[(4-hydroxy-3-methoxyphenyl)methyl]eicosa-5,8,11,14-tetraenamide		C28H41NO3	InChI=1S/C28H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)29-24-25-21-22-26(30)27(23-25)32-2/h7-8,10-11,13-14,16-17,21-23,30H,3-6,9,12,15,18-20,24H2,1-2H3,(H,29,31)	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC1=CC(=C(C=C1)O)OC	QVLMCRFQGHWOPM-UHFFFAOYSA-N	439.631		chebi:51683		lincs	LSM-2744;	;formula	C28H41NO3
chebi:66228				Thonningianin B		[H][C@@]12COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@]1([H])[C@H](O)[C@@H](O)[C@H](Oc1cc(O)c(C(=O)CCc3ccccc3)c(O)c1)O2	C35H30O17	InChI=1S/C35H30O17/c36-17(7-6-13-4-2-1-3-5-13)25-18(37)8-14(9-19(25)38)50-35-31(46)30(45)32-22(51-35)12-49-33(47)15-10-20(39)26(41)28(43)23(15)24-16(34(48)52-32)11-21(40)27(42)29(24)44/h1-5,8-11,22,30-32,35,37-46H,6-7,12H2/t22-,30-,31-,32-,35-/m1/s1	UJNCWORGHSATHA-XWSAIMBSSA-N	722.60250				pmid	10843586;	;formula	C35H30O17
chebi:67110				(2E,4Z)-2-hydroxy-6-oxohexa-2,4-dienoic acid		2-Hydroxymuconic semialdehyde	InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/b2-1-,5-3+	KGLCZTRXNNGESL-REDYYMJGSA-N	2-hydroxymuconic semialdehyde	(2E,4Z)-2-hydroxy-6-oxohexa-2,4-dienoic acid	C6H6O4	142.10940	[H]C(=O)\\C=C/C=C(/O)C(O)=O		chebi:17236		cas	3270-98-2;	;kegg	C00682;	;metacyc	HYDROXYMUCONATE-SALD;	;formula	C6H6O4;	;reaxys	1929226
chebi:101304				(2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-6-oxo-1-propyl-7-(3-pyridinyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C24H30N4O3/c1-2-11-27-21-18(19(14-29)22(27)23(30)26-16-6-3-7-16)13-28-20(21)9-8-17(24(28)31)15-5-4-10-25-12-15/h4-5,8-10,12,16,18-19,21-22,29H,2-3,6-7,11,13-14H2,1H3,(H,26,30)/t18-,19-,21+,22-/m1/s1	C24H30N4O3	422.521	CCCN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CN=CC=C4)[C@H]([C@@H]1C(=O)NC5CCC5)CO	FSWHIZWXGPVXBM-KRXUUXHPSA-N				lincs	LSM-12670;	;formula	C24H30N4O3
chebi:38652				(S)-2,3-dimethylbutyric acid		C6H12O2	XFOASZQZPWEJAA-YFKPBYRVSA-N	CC(C)[C@H](C)C(O)=O	(2S)-2,3-dimethylbutanoic acid	116.15828	InChI=1S/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/t5-/m0/s1		chebi:38650		beilstein	2037639;	;formula	C6H12O2
chebi:94812				2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid		InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)	HBBVCKCCQCQCTJ-UHFFFAOYSA-N	C22H26O7	402.438	CCCC1=C(C=CC(=C1O)C(=O)C)OCCCOC2=CC=C(C=C2)OCC(=O)O		chebi:76224		lincs	LSM-6012;	;formula	C22H26O7
chebi:104007				N-[2-(diethylamino)ethyl]-2-(2-furanyl)-4-quinolinecarboxamide		CCN(CC)CCNC(=O)C1=CC(=NC2=CC=CC=C21)C3=CC=CO3	337.416	InChI=1S/C20H23N3O2/c1-3-23(4-2)12-11-21-20(24)16-14-18(19-10-7-13-25-19)22-17-9-6-5-8-15(16)17/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,21,24)	C20H23N3O2	RZITUCUOASIYJR-UHFFFAOYSA-N				lincs	LSM-15361;	;formula	C20H23N3O2
chebi:109346				N-(2-oxolanylmethyl)-2-[1-oxo-4-(3-pyridinylmethyl)-2-phthalazinyl]acetamide		C21H22N4O3	C1CC(OC1)CNC(=O)CN2C(=O)C3=CC=CC=C3C(=N2)CC4=CN=CC=C4	ULGYIQDOQSDSMQ-UHFFFAOYSA-N	InChI=1S/C21H22N4O3/c26-20(23-13-16-6-4-10-28-16)14-25-21(27)18-8-2-1-7-17(18)19(24-25)11-15-5-3-9-22-12-15/h1-3,5,7-9,12,16H,4,6,10-11,13-14H2,(H,23,26)	378.425				lincs	LSM-20744;	;formula	C21H22N4O3
chebi:122677				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		C28H40N4O4S	InChI=1S/C28H40N4O4S/c1-19-15-32(17-26-29-12-13-37-26)20(2)18-36-24-11-10-22(30-27(33)21-8-6-5-7-9-21)14-23(24)28(34)31(3)16-25(19)35-4/h10-14,19-21,25H,5-9,15-18H2,1-4H3,(H,30,33)/t19-,20-,25+/m0/s1	528.709	BRQCDNWRPXIVHI-ZYLNGJIFSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4		chebi:24995		lincs	LSM-34120;	;formula	C28H40N4O4S
chebi:18216		chebi:4149	chebi:12946	chebi:21145	chebi:52056		alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')--N-acylsphingosine		monosialo GM1	D-Galactosyl-1,3-beta-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosyl-N-acylsphingosine	monosialoganglioside-GM1	beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	Gal(beta1-3)GalNAc(beta1-4)[Neu5Ac(alpha2-3)]Gal(beta1-4)Glc(beta1-1)Cer	beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	GM1	ganglioside GM1	alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')--N-acylsphing-4-enine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)1 (Cer)1	C56H96N3O31R	(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	GM1a	D-Galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide	Galbeta1-3GalNAcbeta1-4(Neu5Acalpha2-3)Galbeta1-4Glcbeta1-1Cer		chebi:36543		wikipedia	GM1;	;kegg	G00110	C04911;	;pmid	25748038	16341241	26050638	15546874	26405107	1371229	7693874	2457654	8857725	19726417	6204642	16758576	25867522;	;formula	C56H96N3O31R
chebi:1189				2-methoxyestrone		C19H24O3	InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1	2-Methoxyestrone	WHEUWNKSCXYKBU-QPWUGHHJSA-N	3=hydroxy-2-methoxyestra-1,3,5(10)-trien-17-one	[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(OC)cc21	300.39206		chebi:36132	chebi:19168		cas	362-08-3;	;kegg	C05299;	;pmid	14577664	21488127;	;formula	C19H24O3;	;lipid_maps_instance	LMST02010033
chebi:32156				Stigmatellin X		BPELVOOPJCBAGM-GEJNJBTGSA-N	C28H38O6	470.599	CO[C@@H](\\C=C\\C=C\\C(C)=C\\C)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2cc(O)cc(O)c2c(=O)c1C	InChI=1S/C28H38O6/c1-8-17(2)11-9-10-12-23(32-6)20(5)28(33-7)18(3)13-14-24-19(4)27(31)26-22(30)15-21(29)16-25(26)34-24/h8-12,15-16,18,20,23,28-30H,13-14H2,1-7H3/b11-9+,12-10+,17-8+/t18-,20+,23-,28-/m0/s1	Stigmatellin X				kegg	C12149;	;formula	C28H38O6
chebi:63749				(+)-artemisinic acid		234.33400	artemisinic acid	C15H22O2	InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/t10-,12+,13+,14+/m1/s1	2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid	artemisic acid	[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)C(O)=O	PLQMEXSCSAIXGB-SAXRGWBVSA-N		chebi:25384		formula	C15H22O2;	;cas	80286-58-4;	;patent	WO2009085068;	;reaxys	3546102;	;metacyc	CPD-13248;	;pmid	8053018	19194910	2607353	20050663	17252486	16612385	22396222	9409011
chebi:84517				3-(all-trans-nonaprenyl)benzene-1,2-diol		2-nonaprenyl-6-hydroxyphenol	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cccc(O)c1O	PKYZMVIVZPJXFM-XBVQZQHUSA-N	3-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzene-1,2-diol	C51H78O2	723.16380	3-(all-trans-nonaprenyl)benzene-1,2-diol	InChI=1S/C51H78O2/c1-40(2)20-11-21-41(3)22-12-23-42(4)24-13-25-43(5)26-14-27-44(6)28-15-29-45(7)30-16-31-46(8)32-17-33-47(9)34-18-35-48(10)38-39-49-36-19-37-50(52)51(49)53/h19-20,22,24,26,28,30,32,34,36-38,52-53H,11-18,21,23,25,27,29,31,33,35,39H2,1-10H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-38+		chebi:62729		metacyc	CPD-9868;	;formula	C51H78O2
chebi:43645				indirubin-3'-monoxime		HBDSHCUSXQATPO-BGBJRWHRSA-N	C16H11N3O2	InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,21H,(H,18,20)/b15-13-,19-14+	indirubin-3'-oxime	(3Z)-3-[(3E)-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-ylidene]-1,3-dihydro-2H-indol-2-one	277.278	N1/C(/C(/C2=C1C=CC=C2)=N/O)=C/3\\C(NC4=C3C=CC=C4)=O	1H,1'H-[2,3']biindolylidene3,2'-dione-3-oxime		chebi:24983	chebi:38459		drugbank	DB02052;	;pdbechem	IXM;	;pmid	24243753	26571010	25234596	24232498	15689152	20946938	26346600	24815917	23117445	14529625	25451564;	;formula	C16H11N3O2;	;reaxys	7594308
chebi:23899				icosanoid		eicosanoid	icosanoids	icosanoid	eicosanoids				wikipedia	Eicosanoid;	;formula	;	;pmid	12697726	16107763	2657063	19160658;	;lipid_maps_class	LMFA03
chebi:68972				bullatacin		Annonareticin	C37H66O7	Rolliniastatin 2	622.91570	Squamocin G	[H][C@@]1(CC[C@@]([H])(O1)[C@@]1([H])CC[C@@]([H])(O1)[C@H](O)CCCCCCCCCC[C@@H](O)CC1=C[C@H](C)OC1=O)[C@@H](O)CCCCCCCCCC	(5S)-3-[(2R,13R)-2,13-dihydroxy-13-{(2R,2'R,5R,5'R)-5'-[(1S)-1-hydroxyundecyl]octahydro-2,2'-bifuran-5-yl}tridecyl]-5-methylfuran-2(5H)-one	InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33+,34+,35+,36+/m0/s1	MBABCNBNDNGODA-LUVUIASKSA-N				cas	123123-32-0;	;pmid	22011319;	;formula	C37H66O7
chebi:101901				2-[(2S,4aS,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		InChI=1S/C29H37FN4O6S/c1-33-25-10-9-22(18-28(35)31-12-15-34-13-3-2-4-14-34)40-27(25)19-39-26-11-8-21(17-24(26)29(33)36)32-41(37,38)23-7-5-6-20(30)16-23/h5-8,11,16-17,22,25,27,32H,2-4,9-10,12-15,18-19H2,1H3,(H,31,35)/t22-,25-,27-/m0/s1	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)F)CC(=O)NCCN5CCCCC5	TUUZOQPHVDGSNW-LNBJVWSJSA-N	588.693	C29H37FN4O6S		chebi:35358		lincs	LSM-13262;	;formula	C29H37FN4O6S
chebi:127965				(6R,7R,8R)-8-(hydroxymethyl)-7-[4-(4-methylphenyl)phenyl]-2-oxo-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		407.506	CC1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)NC(C)C	InChI=1S/C24H29N3O3/c1-15(2)25-24(30)26-12-20-23(21(14-28)27(20)22(29)13-26)19-10-8-18(9-11-19)17-6-4-16(3)5-7-17/h4-11,15,20-21,23,28H,12-14H2,1-3H3,(H,25,30)/t20-,21-,23+/m0/s1	C24H29N3O3	OYTAUEGCMGTHPC-QNWVGRARSA-N				lincs	LSM-39521;	;formula	C24H29N3O3
chebi:84581				1,2,2'-trilinoleoyl-,1'-monolysocardiolipin		1'-(1,2-dilinoleoyl-sn-glycero-3-phospho)-3'-(2-linoleoyl-sn-glycero-3-phospho)-glycerol	1187.50130	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](CO)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	InChI=1S/C63H112O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-55-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)57-77-81(71,72)75-54-58(65)53-74-80(69,70)76-56-59(52-64)78-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,58-60,64-65H,4-15,22-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-/t58?,59-,60-/m1/s1	XARGTWYFEICLKW-IXDQOWSYSA-N	1'-[1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-3'-[2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]glycerol	(6Z,9Z,21R,33R)-24,27,30,34-tetrahydroxy-21-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-24,30-dioxido-18-oxo-19,23,25,29,31-pentaoxa-24lambda(5),30lambda(5)-diphosphatetratriaconta-6,9-dien-33-yl (9Z,12Z)-octadeca-9,12-dienoate	trilinoleoyl-1-MLCL	C63H112O16P2		chebi:65106		formula	C63H112O16P2
chebi:119073				2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[(3-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-(4-phenylphenyl)acetamide		489.564	InChI=1S/C28H31N3O5/c1-35-23-9-5-8-22(16-23)30-28(34)31-25-15-14-24(36-26(25)18-32)17-27(33)29-21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-13,16,24-26,32H,14-15,17-18H2,1H3,(H,29,33)(H2,30,31,34)/t24-,25-,26+/m0/s1	LTCMWRCKDZHFDM-KKUQBAQOSA-N	C28H31N3O5	COC1=CC=CC(=C1)NC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4				lincs	LSM-30522;	;formula	C28H31N3O5
chebi:57582				dTDP-4-amino-4,6-dideoxy-D-glucose(1-)		546.33690	C16H26N3O14P2	dTDP-4-amino-4,6-dideoxy-D-glucose	thymidine 5'-[3-(4-azaniumyl-4,6-dideoxy-D-glucopyranosyl) diphosphate]	dTDP-4-amino-4,6-dideoxy-D-glucose anion	InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11-,12+,13-,15?/m1/s1	C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1[NH3+]	UIVJXHWSIFBBCY-OZZQZGJZSA-M				formula	C16H26N3O14P2
chebi:99158				N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]acetamide		C23H27Cl2N3O5	496.384	InChI=1S/C23H27Cl2N3O5/c1-32-20-5-3-2-4-18(20)27-23(31)28-19-9-7-15(33-21(19)13-29)11-22(30)26-12-14-6-8-16(24)17(25)10-14/h2-6,8,10,15,19,21,29H,7,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t15-,19+,21-/m0/s1	COC1=CC=CC=C1NC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	XCDRDXJNPKYISK-DLVCFXQMSA-N				lincs	LSM-10537;	;formula	C23H27Cl2N3O5
chebi:59541				coenzyme gamma-F420-2(4-)		C29H32N5O18P	5-O-({[(2S)-1-{[(1S)-1-carboxylato-4-{[(1S)-1,3-dicarboxylatopropyl]amino}-4-oxobutyl]amino}-1-oxopropan-2-yl]oxy}phosphinato)-1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol	769.56080	GEHSZWRGPHDXJO-NALJQGANSA-J	gamma-F420-2(4-)	C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O	InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/p-4/t12-,16-,17-,19-,20+,23-/m0/s1		chebi:35753		beilstein	7109687;	;pmid	18252724	11888293;	;formula	C29H32N5O18P
chebi:125579				10-methyl-2-(trifluoromethyl)phenothiazine		281.298	CN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F	KOEOACCGTWGKAB-UHFFFAOYSA-N	InChI=1S/C14H10F3NS/c1-18-10-4-2-3-5-12(10)19-13-7-6-9(8-11(13)18)14(15,16)17/h2-8H,1H3	C14H10F3NS				lincs	LSM-37115;	;formula	C14H10F3NS
chebi:87749				prenyl-FMN		prFMN	C22H29N4O9P	InChI=1S/C22H29N4O9P/c1-10-7-12-16-15(11(10)2)22(3,4)5-6-25(16)17-19(23-21(31)24-20(17)30)26(12)8-13(27)18(29)14(28)9-35-36(32,33)34/h6-7,13-14,18,27-29H,5,8-9H2,1-4H3,(H3-,23,24,30,31,32,33,34)/t13-,14+,18-/m0/s1	1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9-oxido-11-oxo-2,3,10,11-tetrahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-yl)-D-ribitol	prenylated FMN	KOUJZPGFPGLHCZ-IYOUNJFTSA-N	C=12N=C(NC(C1[N+]=3C=4C(N2C[C@@H]([C@@H]([C@@H](COP(O)(O)=O)O)O)O)=CC(=C(C4C(C)(CC3)C)C)C)=O)[O-]	524.462		chebi:24041		pmid	26083754;	;formula	C22H29N4O9P
chebi:42309		chebi:34740	chebi:42304		equilin		7-Dehydroestrone	WKRLQDKEXYKHJB-HFTRVMKXSA-N	268.35020	EQUILIN	Equilin	1,3,5,7-Estratetraen-3-ol-17-one	C18H20O2	InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1	3-hydroxyestra-1,3,5(10),7-tetraen-17-one	Dihydroequilenin	[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])C1=CCc1cc(O)ccc21		chebi:19168		beilstein	2624302;	;lincs	LSM-2063;	;kegg	C14392	D04041;	;formula	C18H20O2;	;lipid_maps_instance	LMST02010026;	;cas	474-86-2;	;drugbank	DB02187;	;pdbechem	EQI
chebi:130053				N-[[(4R,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-cyclopropyl-N-methylacetamide		C25H36N2O5S	InChI=1S/C25H36N2O5S/c1-17-14-27(18(2)16-28)33(30,31)24-11-10-21(20-6-4-5-7-20)13-22(24)32-23(17)15-26(3)25(29)12-19-8-9-19/h6,10-11,13,17-19,23,28H,4-5,7-9,12,14-16H2,1-3H3/t17-,18-,23-/m1/s1	KQHBUOPQWHUOND-PMAPCBKXSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)CC4CC4)[C@H](C)CO	476.631		chebi:35618		lincs	LSM-41604;	;formula	C25H36N2O5S
chebi:105880				4-(3-methoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione		COC1=CC=CC(=C1)C2C3=C(C4=CC=CC=C4CC3)NC(=S)N2	322.426	C19H18N2OS	InChI=1S/C19H18N2OS/c1-22-14-7-4-6-13(11-14)17-16-10-9-12-5-2-3-8-15(12)18(16)21-19(23)20-17/h2-8,11,17H,9-10H2,1H3,(H2,20,21,23)	RORQBSIANNPTQQ-UHFFFAOYSA-N				lincs	LSM-17241;	;formula	C19H18N2OS
chebi:131501				(3S,4R)-BW 245C		C(CN1C(NC([C@H]1CCCCCCC(O)=O)=O)=O)[C@@H](C2CCCCC2)O	ZIDQIOZJEJFMOH-CVEARBPZSA-N	368.469	(S-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid	C19H32N2O5	InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)/t15-,16+/m1/s1	7-{(4R)-3-[(3S)-3-cyclohexyl-3-hydroxypropyl]-2,5-dioxoimidazolidin-4-yl}heptanoic acid		chebi:131502		cas	78420-16-3;	;reaxys	5304906;	;formula	C19H32N2O5
chebi:604731				pyrraline		2-amino-6-(2-formyl-5-hydroxymethyl-1-pyrrolyl)-hexanoic acid	2-Amino-6-(2-formyl-5-hydroxymethylpyrrol-1-yl)hexanoic acid	C=1C=C(C(=O)[H])NC1CO	5-(hydroxymethyl)pyrrole-2-carboxaldehyde	2-Formyl-5-(hydroxymethyl)pyrrole-1-norleucine	C6H7NO2	125.126	SRPREECLSOIPNK-UHFFFAOYSA-N	5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde	InChI=1S/C6H7NO2/c8-3-5-1-2-6(4-9)7-5/h1-3,7,9H,4H2	2-Fhmpn		chebi:17478	chebi:33857		beilstein	1524599;	;pmid	1556177	8717098;	;formula	C6H7NO2
chebi:61485				thiopental(1-)		thiopentone(1-)	C11H17N2O2S	InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/p-1	CCCC(C)C1(CC)C(=O)NC([S-])=NC1=O	241.33000	IUJDSEJGGMCXSG-UHFFFAOYSA-M	thiopentobarbitone(1-)	pentothiobarbital(1-)	5-ethyl-4,6-dioxo-5-(pentan-2-yl)-1,4,5,6-tetrahydropyrimidine-2-thiolate		chebi:50539		formula	C11H17N2O2S
chebi:120137				2-[(2R,5S,6S)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(4-phenylphenyl)acetamide		C27H27F2N3O4	VHAZZXZDVYBBQV-NMVJMZGASA-N	495.519	InChI=1S/C27H27F2N3O4/c28-19-8-12-22(29)24(14-19)32-27(35)31-23-13-11-21(36-25(23)16-33)15-26(34)30-20-9-6-18(7-10-20)17-4-2-1-3-5-17/h1-10,12,14,21,23,25,33H,11,13,15-16H2,(H,30,34)(H2,31,32,35)/t21-,23+,25-/m1/s1	C1C[C@@H]([C@H](O[C@H]1CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3)CO)NC(=O)NC4=C(C=CC(=C4)F)F				lincs	LSM-31580;	;formula	C27H27F2N3O4
chebi:119661				LSM-31107		OYGLGTZFOSPOAJ-MSYCTHLASA-N	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)CC3=CC=CC=N3)C)[C@@H](C)CO	C24H33N3O4S	459.604	InChI=1S/C24H33N3O4S/c1-5-8-20-10-11-24-22(13-20)31-23(16-26(4)15-21-9-6-7-12-25-21)18(2)14-27(19(3)17-28)32(24,29)30/h5-13,18-19,23,28H,14-17H2,1-4H3/t18-,19+,23+/m1/s1				lincs	LSM-31107;	;formula	C24H33N3O4S
chebi:92090				4-(4-chlorophenyl)-1-(1H-indol-3-ylmethyl)-4-piperidinol		InChI=1S/C20H21ClN2O/c21-17-7-5-16(6-8-17)20(24)9-11-23(12-10-20)14-15-13-22-19-4-2-1-3-18(15)19/h1-8,13,22,24H,9-12,14H2	C20H21ClN2O	340.847	LLBLNMUONVVVPG-UHFFFAOYSA-N	C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CC3=CNC4=CC=CC=C43				lincs	LSM-2088;	;formula	C20H21ClN2O
chebi:115047				6-(2-naphthalenylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one		GADKJBDEDCGOFL-UHFFFAOYSA-N	C1CC2=CC=CC=C2C(=O)C(=CC3=CC4=CC=CC=C4C=C3)C1	298.379	InChI=1S/C22H18O/c23-22-20(10-5-9-18-7-3-4-11-21(18)22)15-16-12-13-17-6-1-2-8-19(17)14-16/h1-4,6-8,11-15H,5,9-10H2	C22H18O				lincs	LSM-26509;	;formula	C22H18O
chebi:57979				2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate(2-)		184.10310	[O-]C(=O)CC1(OC(=O)C=C1)C([O-])=O	4-carboxylatomuconolactone(2-)	DHCUIDTZCMREHG-UHFFFAOYSA-L	C7H4O6	2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate dianion	2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-carboxylate	2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoate	2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-carboxylate dianion	InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/p-2	2-carboxylato-2,5-dihydro-5-oxofuran-2-acetate	2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-carboxylate(2-)		chebi:28965		formula	C7H4O6
chebi:17519		chebi:21751	chebi:43883	chebi:7309	chebi:12516		N-methyl-L-alanine		N-Methylalanine	C4H9NO2	CN[C@@H](C)C(O)=O	(2S)-2-(methylamino)propanoic acid	N-Methyl-L-alanine	103.11980	InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1	N-methyl-L-alanine	GDFAOVXKHJXLEI-VKHMYHEASA-N	(S)-2-methylaminopropanoic acid		chebi:25264		pdbechem	MAA;	;kegg	C02721;	;formula	C4H9NO2;	;cas	3913-67-5;	;metacyc	CPD-298;	;reaxys	1720922;	;pmid	23681735	6187921	487287	4314464
chebi:69127				latrunculol A		(4R)-4-[(1R,4S,5Z,7S,8S,11Z,15R,17R)-7,8,17-trihydroxy-4,11-dimethyl-13-oxo-14,18-dioxabicyclo[13.3.1]nonadeca-5,11-dien-17-yl]-1,3-thiazolidin-2-one	C22H33NO7S	[H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\\C=C/[C@H](O)[C@@H](O)CC\\C(C)=C/C(=O)O2)O1	JIGPCDTWTJZFFF-HKBWBMOLSA-N	455.56500	InChI=1S/C22H33NO7S/c1-13-3-6-15-10-16(11-22(28,30-15)19-12-31-21(27)23-19)29-20(26)9-14(2)5-8-18(25)17(24)7-4-13/h4,7,9,13,15-19,24-25,28H,3,5-6,8,10-12H2,1-2H3,(H,23,27)/b7-4-,14-9-/t13-,15+,16+,17-,18-,19-,22+/m0/s1		chebi:25106		pmid	22129061;	;formula	C22H33NO7S
chebi:46761		chebi:23835	chebi:4634		dipeptide		Dipeptid	C4H6N2O3R2	Dipeptide	dipeptides		chebi:25676		kegg	C00107;	;formula	C4H6N2O3R2
chebi:16710		chebi:45480	chebi:13017	chebi:4242	chebi:21087		D-ribulose 1,5-bisphosphate		D-ribulose 1,5-bis(dihydrogen phosphate)	D-Ribulose 1,5-bisphosphate	RIBULOSE-1,5-DIPHOSPHATE	C5H12O11P2	310.08970	YAHZABJORDUQGO-NQXXGFSBSA-N	O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)COP(O)(O)=O	InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m1/s1	D-erythro-pentulose 1,5-bis(dihydrogen phosphate)	1,5-di-O-phosphono-D-ribulose	1,5-di-O-phosphono-D-erythro-pent-2-ulose				pmid	15219406	23301499;	;wikipedia	Ribulose-1\,5-bisphosphate;	;pdbechem	RUB;	;kegg	C01182;	;knapsack	C00007293;	;formula	C5H12O11P2;	;cas	24218-00-6;	;metacyc	D-RIBULOSE-15-P2;	;ecmdb	ECMDB20145;	;reaxys	2299163
chebi:71583				anthocyanidin glycoside		anthocyanidin glycosides		chebi:16366		formula	
chebi:124036				3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	C27H36N4O6	512.599	UVGUUEZCVXVZPI-FUMQJTLXSA-N	InChI=1S/C27H36N4O6/c1-17-13-31(18(2)15-32)26(33)11-19-10-21(29(3)4)7-9-22(19)37-25(17)14-30(5)27(34)28-20-6-8-23-24(12-20)36-16-35-23/h6-10,12,17-18,25,32H,11,13-16H2,1-5H3,(H,28,34)/t17-,18+,25-/m1/s1				lincs	LSM-35478;	;formula	C27H36N4O6
chebi:99703				2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(4-morpholinyl)propyl]acetamide		C29H38N4O6S	CJRLOTNMWBMMLN-NZJKTDFXSA-N	570.702	InChI=1S/C29H38N4O6S/c1-32-24-7-6-21(17-27(34)30-9-3-10-33-11-13-37-14-12-33)39-26(24)19-38-25-8-5-20(16-23(25)29(32)36)31-28(35)18-22-4-2-15-40-22/h2,4-5,8,15-16,21,24,26H,3,6-7,9-14,17-19H2,1H3,(H,30,34)(H,31,35)/t21-,24+,26-/m0/s1	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)NCCCN5CCOCC5				lincs	LSM-11082;	;formula	C29H38N4O6S
chebi:90686				IC-87114		C22H19N7O	397.433	N1(C(C=2C(=CC=CC2C)N=C1CN3C4=C(C(N)=NC=N4)N=C3)=O)C5=C(C)C=CC=C5	InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)	GNWHRHGTIBRNSM-UHFFFAOYSA-N	IC87114	IC 87114	2-[(6-amino-9H-purin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one				lincs	LSM-5829;	;pdbechem	IC8;	;formula	C22H19N7O;	;cas	371242-69-2;	;pmid	20081827	25972311;	;reaxys	13928812
chebi:127275				(1R)-N-cyclopentyl-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		480.643	C28H40N4O3	InChI=1S/C28H40N4O3/c1-30-23-15-21(35-2)9-10-22(23)25-26(30)24(17-33)32(16-19-7-8-19)18-28(25)11-13-31(14-12-28)27(34)29-20-5-3-4-6-20/h9-10,15,19-20,24,33H,3-8,11-14,16-18H2,1-2H3,(H,29,34)/t24-/m0/s1	BPYKPCIEMBPLBA-DEOSSOPVSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)C(=O)NC5CCCC5)CC6CC6)CO				lincs	LSM-38835;	;formula	C28H40N4O3
chebi:17313		chebi:12246	chebi:20770	chebi:2252		7,8-dihydroxycoumarin		ATEFPOUAMCWAQS-UHFFFAOYSA-N	7,8-Dihydroxy-2H-1-benzopyran-2-one	178.14154	7,8-Dihydroxycoumarin	Oc1ccc2ccc(=O)oc2c1O	InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H	Daphnetin	7,8-dihydroxy-2H-chromen-2-one	Daphnetol	C9H6O4				cas	486-35-1;	;lincs	LSM-3366;	;kegg	C03093;	;knapsack	C00002462;	;formula	C9H6O4
chebi:99746				2-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(phenylmethyl)-1-triazolyl]ethyl]-3-oxanyl]benzenesulfonamide		InChI=1S/C23H27FN4O4S/c24-20-8-4-5-9-23(20)33(30,31)26-21-11-10-19(32-22(21)16-29)12-13-28-15-18(25-27-28)14-17-6-2-1-3-7-17/h1-9,15,19,21-22,26,29H,10-14,16H2/t19-,21+,22-/m0/s1	C1C[C@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)CC3=CC=CC=C3)CO)NS(=O)(=O)C4=CC=CC=C4F	INJNPRWYOQJIJD-NNWRFLSQSA-N	C23H27FN4O4S	474.550				lincs	LSM-11125;	;formula	C23H27FN4O4S
chebi:48031		chebi:20445	chebi:1899		4-methylene-L-glutamic acid		(2S)-2-amino-4-methylidenepentanedioic acid	159.14000	N[C@@H](CC(=C)C(O)=O)C(O)=O	RCCMXKJGURLWPB-BYPYZUCNSA-N	4-Methylene-L-glutamate	4-methylidene-L-glutamic acid	C6H9NO4	4-methylene-L-glutamic acid	InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/t4-/m0/s1		chebi:48029	chebi:83822		cas	16804-57-2;	;beilstein	1724834;	;kegg	C00651;	;formula	159.14000	C6H9NO4
chebi:38289				hypodiboric acid		SKOWZLGOFVSKLB-UHFFFAOYSA-N	hypodiboric acid	[H]OB(O[H])B(O[H])O[H]	(HO)2B-B(OH)2	tetrahydroxydiborane	B2H4O4	89.65136	InChI=1S/B2H4O4/c3-1(4)2(5)6/h3-6H	diborane(4)tetrol				cas	13675-18-8;	;gmelin	164297;	;formula	B2H4O4
chebi:88623				2,3-Heptanedione		Acetyl pentanoyl	Benzil-related compound, 47	heptane-2,3-dione	128.169	Acetyl valeryl	C7H12O2	Valerylacetyl	FJPGAMCQJNLTJC-UHFFFAOYSA-N	InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3	2,3-Dioxoheptane	FEMA 2543	CCCCC(C(C)=O)=O		chebi:51869		cas	96-04-8;	;hmdb	HMDB31476;	;pmid	17314143	24421258;	;formula	C7H12O2
chebi:97345				(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(2-pyridin-4-ylethyl)-4-(3-pyridin-3-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		InChI=1S/C32H35N5O3S/c1-32(2,3)41(40)37-21-26-19-27(31(39)35-16-11-22-9-14-33-15-10-22)36-30(29(26)28(37)12-17-38)24-7-4-6-23(18-24)25-8-5-13-34-20-25/h4-10,13-15,18-20,28,38H,11-12,16-17,21H2,1-3H3,(H,35,39)/t28-,41-/m0/s1	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CN=CC=C4)C(=O)NCCC5=CC=NC=C5	569.719	C32H35N5O3S	YESIXAXFOCXQOM-VELXTTODSA-N				lincs	LSM-8724;	;formula	C32H35N5O3S
chebi:73955				descarbamoylnovobiocin(1-)		CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	C30H34NO10	decarbamoylnovobiocin(1-)	InChI=1S/C30H35NO10/c1-14(2)7-8-16-13-17(9-11-19(16)32)27(36)31-21-22(33)18-10-12-20(15(3)25(18)40-28(21)37)39-29-24(35)23(34)26(38-6)30(4,5)41-29/h7,9-13,23-24,26,29,32-35H,8H2,1-6H3,(H,31,36)/p-1/t23-,24+,26+,29+/m0/s1	568.59170	UZHGFJZFJRMSOS-NANZAVOOSA-M	7-{[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]amino}-8-methyl-2-oxo-2H-chromen-4-olate	descarbamoylnovobiocin				pmid	14694473	19857499;	;formula	C30H34NO10
chebi:65419				aplysinoplide B		C25H38O5	C\\C(CCC1=C(C)CCCC1(C)C)=C/CC\\C(CO)=C/CC(O)C1=CC(=O)OC1O	418.56620	KSNNYMFBQQASJN-QGQXVBDASA-N	5-hydroxy-4-[(3E,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,7-dien-1-yl]furan-2(5H)-one	InChI=1S/C25H38O5/c1-17(10-12-21-18(2)8-6-14-25(21,3)4)7-5-9-19(16-26)11-13-22(27)20-15-23(28)30-24(20)29/h7,11,15,22,24,26-27,29H,5-6,8-10,12-14,16H2,1-4H3/b17-7+,19-11+		chebi:50523	chebi:15734	chebi:35681		pmid	18461996;	;formula	C25H38O5;	;reaxys	18836365
chebi:67901				Vaby A		C115H175N35O39S6	CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N4)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](C)NC3=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2)[C@@H](C)O	InChI=1S/C115H175N35O39S6/c1-12-51(6)86-108(183)139-73-48-195-194-47-72-101(176)133-63(34-78(117)158)96(171)147-90(56(11)156)114(189)150-30-16-22-74(150)104(179)126-40-82(162)130-69-44-191-190-43-68(138-107(182)85(50(4)5)143-105(180)75-23-17-28-148(75)112(187)64(31-49(2)3)129-81(161)39-124-92(167)62(33-77(116)157)132-94(169)60(21-15-27-120-115(118)119)131-110(185)88(54(9)154)146-103(73)178)93(168)125-38-80(160)128-61(25-26-84(164)165)95(170)145-89(55(10)155)111(186)140-70(99(174)127-52(7)91(166)123-36-79(159)122-37-83(163)142-87(53(8)153)109(184)141-72)45-192-193-46-71(137-98(173)67(42-152)135-100(69)175)102(177)136-66(41-151)97(172)134-65(32-57-35-121-59-20-14-13-19-58(57)59)113(188)149-29-18-24-76(149)106(181)144-86/h13-14,19-20,35,49-56,60-76,85-90,121,151-156H,12,15-18,21-34,36-48H2,1-11H3,(H2,116,157)(H2,117,158)(H,122,159)(H,123,166)(H,124,167)(H,125,168)(H,126,179)(H,127,174)(H,128,160)(H,129,161)(H,130,162)(H,131,185)(H,132,169)(H,133,176)(H,134,172)(H,135,175)(H,136,177)(H,137,173)(H,138,182)(H,139,183)(H,140,186)(H,141,184)(H,142,163)(H,143,180)(H,144,181)(H,145,170)(H,146,178)(H,147,171)(H,164,165)(H4,118,119,120)/t51-,52-,53+,54+,55+,56+,60-,61-,62-,63-,64-,65?,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,85-,86-,87-,88-,89-,90-/m0/s1	JRQOVZFYMIMYDG-YDMCFVJQSA-N	2864.22100		chebi:15841		pmid	21434649;	;formula	C115H175N35O39S6
chebi:75855				2,3-dilinolenoyl-sn-glycerol		RAPBJBKXYYMYAY-DHPXGRBXSA-N	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC	DG[0:0/18:3(omega-3)/18:3(omega-3)]	2,3-di-(9Z,12Z,15Z)-octadecatrienoyl-sn-glycerol	InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t37-/m1/s1	612.92250	(2R)-3-hydroxypropane-1,2-diyl (9Z,12Z,15Z,9'Z,12'Z,15'Z)bis-octadeca-9,12,15-trienoate	C39H64O5		chebi:75524		formula	C39H64O5
chebi:92137				3,4-difluorobenzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		PZFJYEFQIBGVIN-UHFFFAOYSA-N	C23H14F2N2O3S	InChI=1S/C23H14F2N2O3S/c24-19-11-10-16(14-20(19)25)22(28)29-12-3-4-13-31-23-27-26-21(30-23)18-9-5-7-15-6-1-2-8-17(15)18/h1-2,5-11,14H,12-13H2	C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CC(=C(C=C4)F)F	436.433				lincs	LSM-2153;	;formula	C23H14F2N2O3S
chebi:112923				2-[[(1-ethyl-2-benzimidazolyl)thio]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester		428.531	C20H20N4O3S2	KULSEJLQFGPWIP-UHFFFAOYSA-N	CCN1C2=CC=CC=C2N=C1SCC3=NC4=C(C(=C(S4)C(=O)OCC)C)C(=O)N3	InChI=1S/C20H20N4O3S2/c1-4-24-13-9-7-6-8-12(13)21-20(24)28-10-14-22-17(25)15-11(3)16(19(26)27-5-2)29-18(15)23-14/h6-9H,4-5,10H2,1-3H3,(H,22,23,25)				lincs	LSM-24333;	;formula	C20H20N4O3S2
chebi:20536				5-adenylyl-2-aminoadipic acid		5-adenyl-2-aminoadipate		chebi:36164		kegg	C05560;	;formula	
chebi:94571				(2S,5S,6R)-6-[[(2-ethoxy-1-naphthalenyl)-oxomethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19+/m1/s1	CCOC1=C(C2=CC=CC=C2C=C1)C(=O)N[C@H]3[C@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O	414.477	C21H22N2O5S	GPXLMGHLHQJAGZ-GJYPPUQNSA-N		chebi:17334		lincs	LSM-5446;	;formula	C21H22N2O5S
chebi:125107				(1R,5S)-7-[4-(3-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		USONOLRJCQPBAR-JWTNVVGKSA-N	C18H20N2	264.365	CC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4	InChI=1S/C18H20N2/c1-12-3-2-4-15(9-12)13-5-7-14(8-6-13)18-16-10-19-11-17(18)20-16/h2-9,16-20H,10-11H2,1H3/t16-,17+,18?				lincs	LSM-36569;	;formula	C18H20N2
chebi:60565				alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-(1->6)-alpha-D-GlcN-1P		CUYUOZMVFSEFMF-XMWKXEIYSA-N	860.66020	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO	InChI=1S/C28H49N2O26P/c29-13-19(40)17(38)12(51-23(13)49-5-11-16(37)20(41)14(30)24(52-11)56-57(46,47)48)6-50-27(25(42)43)2-10(18(39)22(54-27)9(35)4-32)53-28(26(44)45)1-7(33)15(36)21(55-28)8(34)3-31/h7-24,31-41H,1-6,29-30H2,(H,42,43)(H,44,45)(H2,46,47,48)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,27-,28-/m1/s1	(GlcN)2 (Kdo)2 (P)1	C28H49N2O26P	3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->6)-2-amino-2-deoxy-phosphono-beta-D-glucosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucose	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose				kegg	G06805;	;pmid	2033255;	;formula	C28H49N2O26P
chebi:89315				15-Keto-13,14-dihydroprostaglandin A2		InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,13,15-16,18H,2-3,5-6,8-12,14H2,1H3,(H,23,24)/b7-4-/t16-,18+/m0/s1	15-Keto-13,14-dihydro-pga2	FMKLAIBZMCURLI-BFVRRIQPSA-N	C20H30O4	Dhk-PGA2	334.451	(5Z)-9,15-dioxo-Prosta-5,10-dien-1-oate	CCCCCC(=O)CC[C@H]1C=CC(=O)[C@@H]1C/C=C\\CCCC(=O)O	(5Z)-9,15-dioxo-Prosta-5,10-dien-1-oic acid	(5Z)-7-[(1R,5S)-2-oxo-5-(3-oxooctyl)cyclopent-3-en-1-yl]hept-5-enoic acid	9,15-Dioxo-5Z,10-prostadienoate	9,15-Dioxo-5Z,10-prostadienoic acid		chebi:26347		cas	74872-89-2;	;hmdb	HMDB01244;	;pmid	7384560	21359215	16978535	7384561;	;formula	C20H30O4
chebi:104176				(4-fluorophenyl)-[1-(4-phenylbutyl)-4-piperidinyl]methanone		339.447	C22H26FNO	C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCCCC3=CC=CC=C3	InChI=1S/C22H26FNO/c23-21-11-9-19(10-12-21)22(25)20-13-16-24(17-14-20)15-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-12,20H,4-5,8,13-17H2	FTJXZACAQRDRNT-UHFFFAOYSA-N		chebi:76224		lincs	LSM-15540;	;formula	C22H26FNO
chebi:87187				Biebrich scarlet (acid form)		acid red 66 (free acid form)	C22H16N4O7S2	InChI=1S/C22H16N4O7S2/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30/h1-13,27H,(H,28,29,30)(H,31,32,33)	Oc1ccc2ccccc2c1N=Nc1ccc(cc1S(O)(=O)=O)N=Nc1ccc(cc1)S(O)(=O)=O	2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzene-1-sulfonic acid	512.51500	BYABGQJPCPYPSZ-UHFFFAOYSA-N		chebi:33555		wikipedia	Biebrich_scarlet;	;reaxys	3229970;	;formula	C22H16N4O7S2
chebi:79634				11beta-Hydroxy-6alpha,11-dimethylpregn-4-ene-3,20-dione		NVFLFMSIUUPFBG-XMYKTDNUSA-N	InChI=1S/C23H34O3/c1-13-10-16-18-7-6-17(14(2)24)22(18,4)12-23(5,26)20(16)21(3)9-8-15(25)11-19(13)21/h11,13,16-18,20,26H,6-10,12H2,1-5H3/t13-,16-,17+,18-,20-,21-,22+,23-/m0/s1	C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)C[C@](C)(O)[C@@H]2[C@@]2(C)CCC(=O)C=C12	358.51430	C23H34O3	11beta-Hydroxy-6alpha,11-dimethylprogesterone				kegg	C15115;	;formula	C23H34O3
chebi:58314				(2R)-2-hydroxy monocarboxylic acid anion		(2R)-2-hydroxycarboxylate	O[C@H]([*])C([O-])=O	an (R)-2-hydroxycarboxylate	(2R)-2-hydroxy monocarboxylic acid anions	(2R)-alpha-hydroxy monocarboxylic acid anions	(R)-2-hydroxyacid anion	C2H2O3R	(R)-2-hydroxyacid anions	(2R)-alpha-hydroxy monocarboxylic acid anion		chebi:36059		metacyc	2R-hydroxy-carboxylates;	;formula	C2H2O3R
chebi:45365				RHODOPINAL GLUCOSIDE		InChI=1S/C46H66O7/c1-34(2)18-12-20-36(4)22-14-25-38(6)27-16-30-40(32-47)29-11-10-19-35(3)21-13-23-37(5)24-15-26-39(7)28-17-31-46(8,9)53-45-44(51)43(50)42(49)41(33-48)52-45/h10-16,18-27,29-30,41-45,47-51H,17,28,31-33H2,1-9H3/b11-10+,20-12+,21-13+,24-15+,25-14+,30-16+,35-19+,36-22+,37-23+,38-27+,39-26+,40-29-/t41-,42-,43+,44-,45+/m1/s1	[H]OC([H])([H])C(\\C([H])=C([H])\\C([H])=C(\\C([H])=C([H])\\C([H])=C(\\C([H])=C(/[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C([H])/C([H])=C([H])/C([H])=C(/C([H])=C([H])/C([H])=C(/C([H])=C([H])/C([H])=C(\\C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	(3E)-20-hydroxy-3,4-didehydro-1',2'-dihydro-psi,psi-caroten-1'-yl beta-D-glucopyranoside	C46H66O7	RHODOPINAL GLUCOSIDE	731.01204	KKQLCQBTEUVHBX-NLSFUMMDSA-N				pdbechem	RPA;	;kegg	C16271;	;formula	C46H66O7
chebi:15605		chebi:10867	chebi:18546	chebi:187	chebi:18548		(2S)-flavan-4-ol		(2S)-2-phenyl-3,4-dihydro-2H-chromen-4-ol	OC1C[C@H](Oc2ccccc12)c1ccccc1	YTMFRMLVZQOBDR-WUJWULDRSA-N	(2S)-flavan-4-ol	InChI=1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2/t13?,15-/m0/s1	226.27046	(2S)-2-phenylchroman-4-ol	(2S)-Flavan-4-ol	C15H14O2				kegg	C02345;	;formula	C15H14O2
chebi:102182				LSM-13540		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=CC=C4C(F)(F)F)[C@@H](C)CO	InChI=1S/C31H34F3N3O4/c1-20-16-37(21(2)18-38)29(39)25-13-7-6-12-24(25)23-11-5-4-10-22(23)19-41-28(20)17-36(3)30(40)35-27-15-9-8-14-26(27)31(32,33)34/h4-15,20-21,28,38H,16-19H2,1-3H3,(H,35,40)/t20-,21-,28-/m0/s1	569.616	C31H34F3N3O4	AAENOGRDWGDRJO-CZBREUMFSA-N				lincs	LSM-13540;	;formula	C31H34F3N3O4
chebi:29788				(dioxido)oxidocarbonate(.1-)		CO3	60.00890	PCHWFRYSQGPDFR-UHFFFAOYSA-M	(dioxido)oxidocarbonate(.1-)	InChI=1S/CHO3/c2-1-4-3/h3H/p-1	oxidoperoxidocarbonate(.1-)	OCOO(.-)	[O-]O[C]=O				formula	CO3
chebi:94660				5-(methoxymethyl)-4-[2,3,4-trihydroxy-6-(methoxymethyl)phenyl]benzene-1,2,3-triol		338.310	NEBCAMAQXZIVRE-UHFFFAOYSA-N	C16H18O8	InChI=1S/C16H18O8/c1-23-5-7-3-9(17)13(19)15(21)11(7)12-8(6-24-2)4-10(18)14(20)16(12)22/h3-4,17-22H,5-6H2,1-2H3	COCC1=CC(=C(C(=C1C2=C(C(=C(C=C2COC)O)O)O)O)O)O				lincs	LSM-5666;	;formula	C16H18O8
chebi:123522				1-(4-chlorophenyl)-3-[(2R,3S,6S)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		CRKZLQDDCDYEJL-FHWLQOOXSA-N	C1CCC(C1)(C2=CN(N=N2)CC[C@@H]3CC[C@@H]([C@@H](O3)CO)NC(=O)NC4=CC=C(C=C4)Cl)O	C22H30ClN5O4	InChI=1S/C22H30ClN5O4/c23-15-3-5-16(6-4-15)24-21(30)25-18-8-7-17(32-19(18)14-29)9-12-28-13-20(26-27-28)22(31)10-1-2-11-22/h3-6,13,17-19,29,31H,1-2,7-12,14H2,(H2,24,25,30)/t17-,18-,19-/m0/s1	463.958				lincs	LSM-34964;	;formula	C22H30ClN5O4
chebi:124428				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		C24H31Cl2N3O5S	544.493	InChI=1S/C24H31Cl2N3O5S/c1-15-11-29(16(2)14-30)24(31)19-10-18(27-35(4,32)33)6-8-22(19)34-23(15)13-28(3)12-17-5-7-20(25)21(26)9-17/h5-10,15-16,23,27,30H,11-14H2,1-4H3/t15-,16+,23+/m1/s1	NAVYBLYKXLXMDF-SYJLOODJSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO		chebi:35358		lincs	LSM-35870;	;formula	C24H31Cl2N3O5S
chebi:87420				lipid A 4'-(2-aminoethyl diphosphate)		GDGXJLFOMOVLDI-MCJXJNKNSA-N	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(O)(=O)OP(O)(=O)OCCN	1921.41270	6-O-{4-O-[{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl}-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose	InChI=1S/C96H184N3O28P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(106)120-80(66-60-54-48-42-35-29-23-17-11-5)74-88(108)124-94-90(99-84(104)73-79(65-59-53-47-41-34-28-22-16-10-4)119-85(105)67-61-55-49-43-36-30-24-18-12-6)95(121-81(75-100)92(94)125-130(115,116)127-129(113,114)118-70-69-97)117-76-82-91(109)93(123-87(107)72-78(102)64-58-52-46-40-33-27-21-15-9-3)89(96(122-82)126-128(110,111)112)98-83(103)71-77(101)63-57-51-45-39-32-26-20-14-8-2/h77-82,89-96,100-102,109H,7-76,97H2,1-6H3,(H,98,103)(H,99,104)(H,113,114)(H,115,116)(H2,110,111,112)/t77-,78-,79-,80-,81-,82-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1	C96H184N3O28P3		chebi:25051	chebi:87659	chebi:87691		metacyc	Lipid-A-4prime-2-aminoethyl-PP;	;formula	C96H184N3O28P3
chebi:95333				LSM-6699		CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F.CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C%10=CC(=C(O4)C=C%10)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O	InChI=1S/C66H75Cl2N9O24.C19H22FN3O4/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92;1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95);7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)	1824.651	XTCNJBBIUPXIDR-UHFFFAOYSA-N	C85H97Cl2FN12O28		chebi:23449		lincs	LSM-6699;	;formula	C85H97Cl2FN12O28
chebi:104532				N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		C23H31N5O4	441.524	InChI=1S/C23H31N5O4/c1-15-12-27(3)16(2)14-32-20-10-17(26-22(29)19-11-24-8-9-25-19)6-7-18(20)23(30)28(4)13-21(15)31-5/h6-11,15-16,21H,12-14H2,1-5H3,(H,26,29)/t15-,16-,21+/m0/s1	WHHUAOMDORXOMQ-CKJXQJPGSA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-15896;	;formula	C23H31N5O4
chebi:65798				3,21-dioxoolean-18-en-28-oic acid		C30H44O4	[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC(=O)C(C)(C)C=C21)C(O)=O	RKRGWMZAXCZBPG-AECKPYPVSA-N	3,21-dioxoolean-18-en-28-oic acid	InChI=1S/C30H44O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h16,18,20-21H,8-15,17H2,1-7H3,(H,33,34)/t18-,20+,21-,27+,28-,29-,30-/m1/s1	468.66800		chebi:35951		reaxys	9026662;	;formula	C30H44O4;	;pmid	11735581
chebi:84753				1-[(1Z,9Z)-octadecadienyl]-sn-glycero-3-phosphocholine		[C@@H](CO/C=C\\CCCCCC/C=C\\CCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O	1-(1-enyl-oleoyl)-GPC (P-18:1)	1-(1-Enyl-oleoyl)-glycero-3-phosphocholine	LPC(p18:1)	KJUNGQXFZYMUOH-FKWLWHCOSA-N	C26H52NO6P	GPC(P-18:1)	LPC(O-18:2(1Z,9Z))	PC(P-18:1(9Z)/0:0)	(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dien-1-yloxy]propyl 2-(trimethylammonio)ethyl phosphate	GPC(P-18:1/0:0)	505.669	InChI=1S/C26H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h12-13,20,22,26,28H,5-11,14-19,21,23-25H2,1-4H3/b13-12-,22-20-/t26-/m1/s1	PC(P-18:1/0:0)	1-(1-enyl-oleoyl)-GPC		chebi:77287		hmdb	HMDB10408;	;pmid	25502724;	;formula	C26H52NO6P;	;lipid_maps_instance	LMGP01070012
chebi:123911				N-[(2S,3R)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		577.672	InChI=1S/C31H39N5O6/c1-19-16-36(20(2)18-37)29(39)15-24-14-25(32-28(38)13-23-9-7-6-8-10-23)11-12-26(24)41-27(19)17-35(5)31(40)33-30-21(3)34-42-22(30)4/h6-12,14,19-20,27,37H,13,15-18H2,1-5H3,(H,32,38)(H,33,40)/t19-,20-,27-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@H](C)CO	RPGMWKJTPRPOSY-SEXOINJZSA-N	C31H39N5O6		chebi:22160		lincs	LSM-35353;	;formula	C31H39N5O6
chebi:96735				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C29H39N5O3/c1-22-16-34(23(2)20-35)29(36)10-7-15-33-18-27(30-31-33)21-37-28(22)19-32(3)17-24-11-13-26(14-12-24)25-8-5-4-6-9-25/h4-6,8-9,11-14,18,22-23,28,35H,7,10,15-17,19-21H2,1-3H3/t22-,23+,28+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)N=N2)[C@@H](C)CO	505.653	C29H39N5O3	PZMMCWSZGDQDET-IWHLBADBSA-N		chebi:24995		lincs	LSM-8114;	;formula	C29H39N5O3
chebi:108614				(2S,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C18H29N3O3/c1-12-10-21(13(2)11-22)18(23)14-7-6-8-15(20(4)5)17(14)24-16(12)9-19-3/h6-8,12-13,16,19,22H,9-11H2,1-5H3/t12-,13+,16-/m1/s1	C18H29N3O3	335.442	XJHVRUWFSLOUIR-DVOMOZLQSA-N		chebi:23665		lincs	LSM-20014;	;formula	C18H29N3O3
chebi:43029		chebi:43011	chebi:43025		L-erythro-7,8-dihydrobiopterin		C9H13N5O3	q-BH2	C[C@H](O)[C@H](O)C1=Nc2c(NC1)[nH]c(N)nc2=O	L-erythro-7,8-dihydrobiopterin	7,8-DIHYDROBIOPTERIN	InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1	FEMXZDUTFRTWPE-DZSWIPIPSA-N	Quinonoid dihydrobiopterin	2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydropteridin-4(3H)-one	Dihydrobiopterin	239.23120	L-erythro-q-Dihydrobiopterin		chebi:64277		cas	6779-87-9;	;pdbechem	HBI;	;reaxys	9715232;	;formula	C9H13N5O3	239.23120
chebi:91583				2-[cyclohexyl(oxo)methyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one		C19H24N2O2	InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2	FSVJFNAIGNNGKK-UHFFFAOYSA-N	C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2	312.407				lincs	LSM-1387;	;formula	C19H24N2O2
chebi:60199				acyl monophosphate(1-)		OP([O-])(=O)OC([*])=O	123.98940	CHO5PR				formula	CHO5PR
chebi:65555				Calanolide F		2H,6H,10H-Benzo(1,2-b:3,4-b':5,6-b'')pyran-2-one, 11,12-dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-,(10S,11S,12S)-	C22H26O5	2H,6H,10H-Benzo(1,2-b:3,4-b':5,6-b'')tripyran-2-one, 11,12-dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-, (10S-(10alpha,11alpha,12beta))-	370.43880	NIDRYBLTWYFCFV-SOZUMNATSA-N	(10S,11S,12S)-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one	InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12+,18+/m1/s1	CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@H](C)Oc3c3C=CC(C)(C)Oc3c12				chemidplus	0142632335;	;pmid	8792623;	;formula	C22H26O5
chebi:99815				N-[(2S,3R,6S)-6-[2-(4-cyclohexyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-methoxybenzenesulfonamide		COC1=CC=CC=C1S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCN3C=C(N=N3)C4CCCCC4	478.607	HBWIVVUPODMQBV-NNMXDRDESA-N	InChI=1S/C23H34N4O5S/c1-31-21-9-5-6-10-23(21)33(29,30)25-19-12-11-18(32-22(19)16-28)13-14-27-15-20(24-26-27)17-7-3-2-4-8-17/h5-6,9-10,15,17-19,22,25,28H,2-4,7-8,11-14,16H2,1H3/t18-,19+,22+/m0/s1	C23H34N4O5S				lincs	LSM-11194;	;formula	C23H34N4O5S
chebi:89962				TG(16:1(9Z)/18:0/20:4(5Z,8Z,11Z,14Z))[iso6]		C57H100O6	O(C(=O)CCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCC/C=C\\CCCCCC)COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC	TG(16:1/18:0/20:4)	Tracylglycerol(54:5)	TG(16:1n7/18:0/20:4n6)	TAG(54:5)	Triacylglycerol	(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	TG(16:1w7/18:0/20:4w6)	Tracylglycerol(16:1/18:0/20:4)	TAG(16:1/18:0/20:4)	TAG(16:1w7/18:0/20:4w6)	Tracylglycerol(16:1n7/18:0/20:4n6)	TG(54:5)	Tracylglycerol(16:1w7/18:0/20:4w6)	ITWBZDOMDJKFCH-PXZCBWGVSA-N	1-Palmitoleoyl-2-stearoyl-3-arachidonoyl-glycerol	TAG(16:1n7/18:0/20:4n6)	Triglyceride	881.402	InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,27,30,32,38,41,54H,4-15,17-18,20,22-23,26,28-29,31,33-37,39-40,42-53H2,1-3H3/b19-16-,24-21-,27-25-,32-30-,41-38-/t54-/m1/s1		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05426;	;metacyc	Triacylglycerols;	;formula	C57H100O6;	;pmid	20671299
chebi:59774				cromoglycate(1-)		467.35860	OC(COc1cccc2oc(cc(=O)c12)C(O)=O)COc1cccc2oc(cc(=O)c12)C([O-])=O	InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/p-1	IMZMKUWMOSJXDT-UHFFFAOYSA-M	C23H15O11		chebi:35695		formula	C23H15O11
chebi:63550				TTP		498.16770	5-methyl-UTP	InChI=1S/C10H17N2O15P3/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1	ribothymidine triphosphate	RZCIEJXAILMSQK-JXOAFFINSA-N	5-methyluridine 5'-(tetrahydrogen triphosphate)	Cc1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	C10H17N2O15P3		chebi:37044		reaxys	773021;	;formula	C10H17N2O15P3
chebi:30521				tungsten disulfide		tungsten disulfide	disulfidotungsten	S2W	S=[W]=S	[WS2]	ITRNXVSDJBHYNJ-UHFFFAOYSA-N	InChI=1S/2S.W	WS2	tungsten(IV) sulfide	247.97200	tungsten disulphide				cas	12138-09-9;	;gmelin	1822635;	;formula	S2W;	;molbase	512
chebi:123780				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C29H41N3O5	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC	511.654	AOLQWFIMADKXQA-RJESQKRESA-N	InChI=1S/C29H41N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,33H,8-10,15,17-19H2,1-4H3,(H,31,34)/t20-,21+,22-,27-/m0/s1		chebi:24995		lincs	LSM-35222;	;formula	C29H41N3O5
chebi:129765				1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone		InChI=1S/C23H26N2O2/c26-14-21-18-10-11-25(22(27)12-15-6-7-15)23(18)19-13-17(8-9-20(19)24-21)16-4-2-1-3-5-16/h1-5,8-9,13,15,18,21,23-24,26H,6-7,10-12,14H2/t18-,21+,23-/m1/s1	362.466	C1CN([C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC=CC=C4)CO)C(=O)CC5CC5	C23H26N2O2	MBJPQUOUDOTXDS-RZFNWQHOSA-N				lincs	LSM-41316;	;formula	C23H26N2O2
chebi:127322				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	FBDVMTHRQHSDLA-TYPXCFOJSA-N	C31H41F3N4O5	606.677	InChI=1S/C31H41F3N4O5/c1-21-17-38(22(2)20-39)30(41)26-16-25(35-29(40)10-11-37-12-14-42-15-13-37)8-9-27(26)43-28(21)19-36(3)18-23-4-6-24(7-5-23)31(32,33)34/h4-9,16,21-22,28,39H,10-15,17-20H2,1-3H3,(H,35,40)/t21-,22+,28-/m0/s1				lincs	LSM-38881;	;formula	C31H41F3N4O5
chebi:57340				3-hydroxy-2-methylpropanoyl-CoA(4-)		849.59200	3'-phosphonatoadenosine 5'-[3-(3-hydroxy-4-{[3-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl) diphosphate]	C25H38N7O18P3S	3-hydroxy-2-methylpropanoyl-CoA	InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13?,14-,17-,18-,19+,23-/m1/s1	CC(CO)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	WWEOGFZEFHPUAM-MIZDRFBCSA-J		chebi:58342		formula	C25H38N7O18P3S
chebi:10083				Xylopine		295.333	RFWCCZDSXIZJMF-CQSZACIVSA-N	COc1ccc-2c(C[C@H]3NCCc4cc5OCOc5c-2c34)c1	Xylopine	InChI=1S/C18H17NO3/c1-20-12-2-3-13-11(6-12)7-14-16-10(4-5-19-14)8-15-18(17(13)16)22-9-21-15/h2-3,6,8,14,19H,4-5,7,9H2,1H3/t14-/m1/s1	C18H17NO3				cas	517-71-5;	;kegg	C09670;	;knapsack	C00001928;	;formula	C18H17NO3
chebi:128411				5-phenyl-3-[[(1R,5S)-7-(4-phenylphenyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]isoxazole		C1[C@@H]2C([C@@H](N2CC3=NOC(=C3)C4=CC=CC=C4)CN1)C5=CC=C(C=C5)C6=CC=CC=C6	InChI=1S/C27H25N3O/c1-3-7-19(8-4-1)20-11-13-22(14-12-20)27-24-16-28-17-25(27)30(24)18-23-15-26(31-29-23)21-9-5-2-6-10-21/h1-15,24-25,27-28H,16-18H2/t24-,25+,27?	C27H25N3O	407.508	FXYORCVPGTUFEQ-YHQISMHQSA-N				lincs	LSM-39966;	;formula	C27H25N3O
chebi:51916				indolo[2,3-a]carbazole		C18H10N2				formula	C18H10N2
chebi:6664				malonylapiin		InChI=1S/C29H30O17/c30-10-29(40)11-42-28(26(29)39)46-25-24(38)23(37)19(9-41-21(36)8-20(34)35)45-27(25)43-14-5-15(32)22-16(33)7-17(44-18(22)6-14)12-1-3-13(31)4-2-12/h1-7,19,23-28,30-32,37-40H,8-11H2,(H,34,35)/t19-,23-,24+,25-,26+,27-,28+,29-/m1/s1	650.53830	C29H30O17	6''-Malonylapiin	OC[C@@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@H]2Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@@H]1O	7-O-[beta-D-apiosyl-(1->2)-(6-malonyl-beta-D-glucoside)]	5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-beta-D-glucopyranoside	JNAHTYWPEQLJRT-CQRLEKJLSA-N		chebi:38083		kegg	C05622;	;hmdb	HMDB37601;	;formula	C29H30O17;	;agr	IND43873156;	;reaxys	6627061;	;pmid	18214349
chebi:126399				4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		InChI=1S/C29H33N3O3/c1-31(2)29(34)20-10-8-19(9-11-20)21-12-13-25-24(16-21)28-23(26(18-33)30-25)14-15-32(28)17-22-6-4-5-7-27(22)35-3/h4-13,16,23,26,28,30,33H,14-15,17-18H2,1-3H3/t23-,26-,28-/m1/s1	C29H33N3O3	CN(C)C(=O)C1=CC=C(C=C1)C2=CC3=C(C=C2)N[C@@H]([C@@H]4[C@H]3N(CC4)CC5=CC=CC=C5OC)CO	471.592	HBGBSAKVKNQWOX-KODFZCBSSA-N				lincs	LSM-37964;	;formula	C29H33N3O3
chebi:103708				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		InChI=1S/C28H39N5O4/c1-19-15-33(20(2)18-34)28(36)22-10-7-11-23(31-27(35)24-14-29-12-13-30-24)26(22)37-25(19)17-32(3)16-21-8-5-4-6-9-21/h7,10-14,19-21,25,34H,4-6,8-9,15-18H2,1-3H3,(H,31,35)/t19-,20+,25-/m1/s1	QUBNYOYZPRCGDK-OHUGHZGNSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	509.641	C28H39N5O4		chebi:37622		lincs	LSM-15052;	;formula	C28H39N5O4
chebi:93206				LSM-3537		329.345	C13H9F2NO3S2	InChI=1S/C13H9F2NO3S2/c14-8-2-1-7(9(15)6-8)5-10-12(19)16(13(20)21-10)4-3-11(17)18/h1-2,5-6H,3-4H2,(H,17,18)	ZESLDEAOZVJGQU-UHFFFAOYSA-N	C1=CC(=C(C=C1F)F)C=C2C(=O)N(C(=S)S2)CCC(=O)O				lincs	LSM-3537;	;formula	C13H9F2NO3S2
chebi:32183				Tazanolast		Tazanolast	Butyl 3'-(1H-tetrazol-5-yl)oxanilate	Tazanol (TN)	C13H15N5O3				cas	82989-25-1;	;kegg	D01669;	;formula	C13H15N5O3
chebi:88606				PI(18:1(11Z)/16:0)		[(2R)-2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	Phosphatidylinositol(18:1w7/16:0)	PIno(18:1/16:0)	PI(34:1)	837.071	PIno(18:1n7/16:0)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O	1-Vaccenoyl-2-palmitoyl-sn-glycero-3-phosphoinositol	1-(11Z-Octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(34:1)	BMGNJDVZBKRPAW-YXPBIPRFSA-N	Phosphatidylinositol(18:1/16:0)	PI(18:1/16:0)	PI(18:1n7/16:0)	Phosphatidylinositol(18:1n7/16:0)	PIno(18:1w7/16:0)	PIno(34:1)	InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13,15,35,38-43,46-50H,3-12,14,16-34H2,1-2H3,(H,51,52)/b15-13-/t35-,38?,39-,40?,41?,42?,43-/m1/s1	PI(18:1w7/16:0)	C43H81O13P		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09822;	;metacyc	Phosphatidylinositols;	;formula	C43H81O13P;	;pmid	20671299
chebi:117508				2-[(1R,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		472.556	UITZQDWRSZBATF-ZUAOHOGDSA-N	InChI=1S/C24H28N2O6S/c27-14-22-24-20(11-17(31-22)12-23(28)25-13-15-6-7-15)19-10-16(8-9-21(19)32-24)26-33(29,30)18-4-2-1-3-5-18/h1-5,8-10,15,17,20,22,24,26-27H,6-7,11-14H2,(H,25,28)/t17-,20+,22+,24-/m0/s1	C24H28N2O6S	C1CC1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5		chebi:35358		lincs	LSM-28957;	;formula	C24H28N2O6S
chebi:52604				N'-formyl-2-hydroxybenzohydrazide		180.16070	C8H8N2O3	N-formylsalicylhydrazine	QKOBGJNIHZDKRJ-UHFFFAOYSA-N	[H]C(=O)NNC(=O)c1ccccc1O	N-formylsalicylhydrazidate	N-formylsalicylhydrazide	InChI=1S/C8H8N2O3/c11-5-9-10-8(13)6-3-1-2-4-7(6)12/h1-5,12H,(H,9,11)(H,10,13)	H3fshz	N'-formyl-2-hydroxybenzohydrazide		chebi:35363		beilstein	2722094;	;formula	C8H8N2O3
chebi:78220				2-methyl-1-pyrrolinium		2-methyl-1-pyrroline(1+)	84.13910	2-methyl-1-pyrroline	InChI=1S/C5H9N/c1-5-3-2-4-6-5/h2-4H2,1H3/p+1	CTSZPNIMMLSKDV-UHFFFAOYSA-O	CC1=[NH+]CCC1	2-MPN	C5H10N	5-methyl-3,4-dihydro-2H-pyrrolium				pmid	21897027;	;formula	C5H10N;	;metacyc	CPD-16510
chebi:80791				Anemonin		O=C1O[C@@]2(CC[C@@]22OC(=O)C=C2)C=C1	192.16810	Pulsatilla camphor	JLUQTCXCAFSSLD-NXEZZACHSA-N	C10H8O4	InChI=1S/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2/t9-,10-/m1/s1		chebi:50523		cas	508-44-1;	;kegg	C16913;	;formula	C10H8O4
chebi:100619				[(3R)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone		COBDXBQOFDTBIX-MEUHZGSUSA-N	576.752	InChI=1S/C32H40N4O4S/c1-32(2,3)41(39)36-21-25-20-27(31(38)35-15-13-34(4)14-16-35)33-30(29(25)28(36)12-17-37)24-10-6-8-22(18-24)23-9-7-11-26(19-23)40-5/h6-11,18-20,28,37H,12-17,21H2,1-5H3/t28-,41?/m1/s1	C32H40N4O4S	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)OC)C(=O)N5CCN(CC5)C				lincs	LSM-11993;	;formula	C32H40N4O4S
chebi:51251				5,11,17,23,29,35-hexa-tert-butylcalix[6]arene-37,38,39,40,41,42-hexol		5,11,17,23,29,35-hexa-tert-butylheptacyclo[31.3.1.1(3,7).1(9,13).1(15,19).1(21,25).1(27,31)]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene-37,38,39,40,41,42-hexol	InChI=1S/C66H84O6/c1-61(2,3)49-25-37-19-39-27-50(62(4,5)6)29-41(56(39)68)21-43-31-52(64(10,11)12)33-45(58(43)70)23-47-35-54(66(16,17)18)36-48(60(47)72)24-46-34-53(65(13,14)15)32-44(59(46)71)22-42-30-51(63(7,8)9)28-40(57(42)69)20-38(26-49)55(37)67/h25-36,67-72H,19-24H2,1-18H3	973.36956	UOEYZAXKBKAKRO-UHFFFAOYSA-N	CC(C)(C)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc(c1)c2O)c7O)C(C)(C)C)c6O)C(C)(C)C)c5O)C(C)(C)C)c4O)C(C)(C)C)c3O)C(C)(C)C	C66H84O6				beilstein	2611918;	;formula	C66H84O6
chebi:85080				ascorbyl dipalmitate		KQZNFGJQTPAURD-NBWQQBAWSA-N	652.94170	C38H68O8	CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@H]1OC(=O)C(O)=C1O	5,6-O-dipalmitoyl-L-ascorbic acid	InChI=1S/C38H68O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(39)44-31-32(37-35(41)36(42)38(43)46-37)45-34(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,37,41-42H,3-31H2,1-2H3/t32-,37+/m0/s1		chebi:35748		reaxys	5367970;	;formula	C38H68O8
chebi:95222				1-[(5-nitro-2-furanyl)methylideneamino]imidazolidine-2,4-dione		NXFQHRVNIOXGAQ-UHFFFAOYSA-N	C8H6N4O5	InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)	C1C(=O)NC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-]	238.157				lincs	LSM-6522;	;formula	C8H6N4O5
chebi:110818				3-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C	InChI=1S/C27H36FN3O4/c1-6-12-31-15-18(2)25(34-5)16-30(4)27(33)23-14-22(10-11-24(23)35-17-19(31)3)29-26(32)20-8-7-9-21(28)13-20/h7-11,13-14,18-19,25H,6,12,15-17H2,1-5H3,(H,29,32)/t18-,19-,25-/m1/s1	C27H36FN3O4	PVKMDQXGIZYRFS-MPCDZSKCSA-N	485.592		chebi:24995		lincs	LSM-22262;	;formula	C27H36FN3O4
chebi:83845				pent-4-en-1-yl 2-[(2-furylmethyl)(imidazol-1-ylcarbonyl)amino]butanoate		pent-4-en-1-yl 2-[(2-furylmethyl)(1H-imidazol-1-ylcarbonyl)amino]butanoate	345.39290	InChI=1S/C18H23N3O4/c1-3-5-6-11-25-17(22)16(4-2)21(13-15-8-7-12-24-15)18(23)20-10-9-19-14-20/h3,7-10,12,14,16H,1,4-6,11,13H2,2H3	C18H23N3O4	WBTYBAGIHOISOQ-UHFFFAOYSA-N	CCC(N(Cc1ccco1)C(=O)n1ccnc1)C(=O)OCCCC=C		chebi:33308		formula	C18H23N3O4
chebi:114439				3-[2-methoxy-6-(4-methylphenyl)-3-pyridinyl]-5-(3-pyridinyl)-1,2,4-oxadiazole		CC1=CC=C(C=C1)C2=NC(=C(C=C2)C3=NOC(=N3)C4=CN=CC=C4)OC	InChI=1S/C20H16N4O2/c1-13-5-7-14(8-6-13)17-10-9-16(20(22-17)25-2)18-23-19(26-24-18)15-4-3-11-21-12-15/h3-12H,1-2H3	C20H16N4O2	YAZZRSRSFPKDSY-UHFFFAOYSA-N	344.367				lincs	LSM-25900;	;formula	C20H16N4O2
chebi:53254				poly(1,4-phenylene) macromolecule		(C6H4)n	poly(1,4-phenylene)				formula	(C6H4)n
chebi:89169				DG(18:3(6Z,9Z,12Z)/18:1(11Z)/0:0)		Diacylglycerol(36:4)	Diacylglycerol(18:3w6/18:1w7)	DG(36:4)	KRGCJDIPBJLYNU-POWVNYCLSA-N	DAG(18:3n6/18:1n7)	C39H68O5	Diacylglycerol	DG(18:3/18:1)	DAG(18:3/18:1)	Diglyceride	DG(18:3n6/18:1n7)	DAG(18:3w6/18:1w7)	616.956	Diacylglycerol(18:3n6/18:1n7)	DAG(36:4)	DG(18:3w6/18:1w7)	1-g-Linolenoyl-2-vaccenoyl-sn-glycerol	1-gamma-Linolenoyl-2-vaccenoyl-sn-glycerol	Diacylglycerol(18:3/18:1)	(2S)-3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])O	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,23,25,37,40H,3-10,12,15,18,20-22,24,26-36H2,1-2H3/b13-11-,16-14-,19-17-,25-23-/t37-/m0/s1		chebi:18035		hmdb	HMDB07275;	;pmid	20671299;	;formula	C39H68O5
chebi:92392				5-[4-[(2-methyl-4-thiazolyl)methylamino]-6-quinazolinyl]-2-furancarboxylic acid ethyl ester		394.449	LAMPWKNHJWKCSD-UHFFFAOYSA-N	CCOC(=O)C1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NCC4=CSC(=N4)C	C20H18N4O3S	InChI=1S/C20H18N4O3S/c1-3-26-20(25)18-7-6-17(27-18)13-4-5-16-15(8-13)19(23-11-22-16)21-9-14-10-28-12(2)24-14/h4-8,10-11H,3,9H2,1-2H3,(H,21,22,23)				lincs	LSM-2485;	;formula	C20H18N4O3S
chebi:93630				2-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-4,4-dimethylisoquinoline-1,3-dione		407.506	JFNKXGOEOQCXDM-UHFFFAOYSA-N	CC1(C2=CC=CC=C2C(=O)N(C1=O)CCN3CCN(CC3)C4=CC=CC=C4OC)C	C24H29N3O3	InChI=1S/C24H29N3O3/c1-24(2)19-9-5-4-8-18(19)22(28)27(23(24)29)17-14-25-12-15-26(16-13-25)20-10-6-7-11-21(20)30-3/h4-11H,12-17H2,1-3H3				lincs	LSM-4094;	;formula	C24H29N3O3
chebi:91947				3-[(11R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one		FLMSQRUGSHIKCT-CDDJPJPASA-N	CC12CCC(CC1CCC3C2[C@@H](CC4(C3(CCC4C5=CC(=O)OC5)O)C)O)O	InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-20(21)18(25)11-22(2)16(6-8-23(17,22)27)13-9-19(26)28-12-13/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14?,15?,16?,17?,18-,20?,21?,22?,23?/m1/s1	C23H34O5	390.514		chebi:74634		lincs	LSM-1890;	;formula	C23H34O5
chebi:62697				Ins-1-P-Cer(d20:0/2-OH-24:0)		IPC-B'	CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC	WHJKFPYARRPYJZ-FQJMCLRMSA-N	inositol-P-ceramide-B	(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate	InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-43(53)50(59)51-41(40-62-64(60,61)63-49-47(57)45(55)44(54)46(56)48(49)58)42(52)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h41-49,52-58H,3-40H2,1-2H3,(H,51,59)(H,60,61)/t41-,42+,43?,44-,45-,46+,47+,48+,49-/m0/s1	938.30230	(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl 1D-myo-inositol hydrogen phosphate	C50H100NO12P	IPC-2'		chebi:60245		formula	C50H100NO12P
chebi:86796				lignin cw compound-265		CC(C(C=1C=CC(=C(C1)OC)OC(C)=O)=O)OC(C)=O	280.09468823199995	CECVZCQBYKEQML-UHFFFAOYSA-N	C14H16O6	InChI=1S/C14H16O6/c1-8(19-9(2)15)14(17)11-5-6-12(20-10(3)16)13(7-11)18-4/h5-8H,1-4H3		chebi:76224		formula	C14H16O6
chebi:67460				ajubractin D		3beta-isobutyryloxy-2alpha-hydroxy-14,15-dihydroclerodin	(1R,2S,3R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-3-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylpropanoate	14,15-dihydroajugachin A	GDRNWAABIDILBN-QOAKXUCVSA-N	InChI=1S/C28H42O10/c1-14(2)24(32)38-23-19(31)11-20-26(6,21-10-18-7-8-33-25(18)37-21)15(3)9-22(36-17(5)30)27(20,12-34-16(4)29)28(23)13-35-28/h14-15,18-23,25,31H,7-13H2,1-6H3/t15-,18-,19-,20-,21+,22+,23+,25+,26+,27+,28-/m1/s1	C28H42O10	538.62710	CC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1		chebi:133131	chebi:47622		pmid	21539300;	;formula	C28H42O10;	;reaxys	8094627
chebi:3010				Benanomicin A		InChI=1S/C39H41NO19/c1-10-5-17-23(30(48)20(10)36(52)40-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(41)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(43)12(3)57-39)59-38-32(50)29(47)19(42)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,41-43,46-51H,9H2,1-4H3,(H,40,52)(H,53,54)/t11?,12-,19-,25+,28+,29+,32-,33-,34+,35+,38+,39+/m1/s1	COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)c5cc(C)c(C(=O)NC(C)C(O)=O)c(O)c5-c4c(O)c3C(=O)c2c1	827.740	Benanomicin A	GOYUMGXIFMGKFN-FWFMMWRZSA-N	C39H41NO19		chebi:25830		kegg	C06788;	;knapsack	C00017923;	;formula	C39H41NO19
chebi:73814				Arg-Ile		C12H25N5O3	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O	InChI=1S/C12H25N5O3/c1-3-7(2)9(11(19)20)17-10(18)8(13)5-4-6-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)/t7-,8-,9-/m0/s1	287.35860	RI	QYLJIYOGHRGUIH-CIUDSAMLSA-N	L-Arg-L-Ile	arginylisoleucine	Arginyl-Isoleucine	L-arginyl-L-isoleucine		chebi:46761		hmdb	HMDB28712;	;reaxys	1715537;	;formula	C12H25N5O3
chebi:67724				Tetrahydrofurospongin-2		GUCJAPKUQUQDNJ-HDICACEKSA-N	(4R,8S)-1,11-Di(3-furyl)-4,8-dimethyl-6-undecanone	C[C@@H](CCCc1ccoc1)CC(=O)C[C@H](C)CCCc1ccoc1	330.46110	C21H30O3	InChI=1S/C21H30O3/c1-17(5-3-7-19-9-11-23-15-19)13-21(22)14-18(2)6-4-8-20-10-12-24-16-20/h9-12,15-18H,3-8,13-14H2,1-2H3/t17-,18+				pmid	21548580;	;formula	C21H30O3
chebi:105549				LSM-16912		263.341	UJHBLSGKRDPGGZ-UHFFFAOYSA-N	InChI=1S/C11H9N3OS2/c1-2-4-17-11-13-10-7(3-5-16-10)9-12-8(15)6-14(9)11/h2-3,5H,1,4,6H2	C=CCSC1=NC2=C(C=CS2)C3=NC(=O)CN31	C11H9N3OS2				lincs	LSM-16912;	;formula	C11H9N3OS2
chebi:109928				(2S)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		IGKRWIJRXULJPM-XGHQBKJUSA-N	C22H27N3O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@@H]1CNC)[C@@H](C)CO	429.534	InChI=1S/C22H27N3O4S/c1-16-14-25(17(2)15-26)30(27,28)22-7-6-19(5-4-18-8-10-24-11-9-18)12-20(22)29-21(16)13-23-3/h6-12,16-17,21,23,26H,13-15H2,1-3H3/t16-,17-,21+/m0/s1		chebi:35618		lincs	LSM-21355;	;formula	C22H27N3O4S
chebi:123630				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	ICTRKSOOJQUIHO-IWHLBADBSA-N	InChI=1S/C30H48N4O5/c1-22-18-34(23(2)21-35)30(37)26-17-25(31-29(36)11-12-33-13-15-38-16-14-33)9-10-27(26)39-28(22)20-32(3)19-24-7-5-4-6-8-24/h9-10,17,22-24,28,35H,4-8,11-16,18-21H2,1-3H3,(H,31,36)/t22-,23+,28+/m1/s1	544.727	C30H48N4O5				lincs	LSM-35072;	;formula	C30H48N4O5
chebi:128565				1-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		InChI=1S/C21H34N4O4/c1-13(2)22-21(28)23-16-7-8-18-17(9-16)20(27)25(15(4)12-26)10-14(3)19(29-18)11-24(5)6/h7-9,13-15,19,26H,10-12H2,1-6H3,(H2,22,23,28)/t14-,15-,19-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C)[C@H](C)CO	KULYSGMCKHFPFK-SPYBWZPUSA-N	C21H34N4O4	406.520		chebi:35618		lincs	LSM-40119;	;formula	C21H34N4O4
chebi:83678				13-PAHSA(1-)		13-(palmitoyloxy)octadecanoate	XCOROKUALFOQRK-UHFFFAOYSA-M	13-(hexadecanoyloxy)octadecanoate	CCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC([O-])=O	InChI=1S/C34H66O4/c1-3-5-7-8-9-10-11-12-13-17-20-23-27-31-34(37)38-32(28-24-6-4-2)29-25-21-18-15-14-16-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)/p-1	palmitoyl-13-hydroxystearate ester(1-)	hexadecanoyl-13-hydroxyoctadecanoate ester	13-(palmitoyloxy)stearate	537.87800	C34H65O4		chebi:57560		pmid	25303528;	;formula	C34H65O4
chebi:107946				4-(4-chloro-2-methylphenoxy)-1-(4-morpholinyl)-1-butanone		297.778	C15H20ClNO3	InChI=1S/C15H20ClNO3/c1-12-11-13(16)4-5-14(12)20-8-2-3-15(18)17-6-9-19-10-7-17/h4-5,11H,2-3,6-10H2,1H3	SACVJJTXPBVABM-UHFFFAOYSA-N	CC1=C(C=CC(=C1)Cl)OCCCC(=O)N2CCOCC2		chebi:35618		lincs	LSM-19323;	;formula	C15H20ClNO3
chebi:75501				5-bromo-4-chloro-3-indolyl alpha-D-mannoside		5-bromo-4-chloroindoxyl alpha-D-mannoside	408.62900	[H][C@@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)Oc1c[nH]c2ccc(Br)c(Cl)c12	InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11-,12+,13+,14+/m1/s1	OPIFSICVWOWJMJ-HAAGFXOZSA-N	5-bromo-4-chloro-1H-indol-3-yl alpha-D-mannopyranoside	C14H15BrClNO6		chebi:27535		drugbank	DB04806;	;formula	C14H15BrClNO6
chebi:77470				heptadecan-1-ol		1-Hydroxyheptadecane	Heptadecyl alcohol	256.46710	C17H36O	heptadecan-1-ol	1-heptadecanol	CCCCCCCCCCCCCCCCCO	GOQYKNQRPGWPLP-UHFFFAOYSA-N	n-Heptadecanol	Heptadecanol	InChI=1S/C17H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-17H2,1H3		chebi:77396		cas	1454-85-9;	;pmid	19112892	20491078;	;formula	C17H36O;	;reaxys	1702195
chebi:94296				LSM-4925		C54H60N4O15	GSYPVTRHRIBUQT-UHFFFAOYSA-N	1005.074	COC1=CC(=CC(=C1OCCN(CCOC2=C(C=C(C=C2OC)C=CC(=O)N3CCC=CC3=O)OC)CCOC4=C(C=C(C=C4OC)C=CC(=O)N5CCC=CC5=O)OC)OC)C=CC(=O)N6CCC=CC6=O	InChI=1S/C54H60N4O15/c1-65-40-31-37(16-19-49(62)56-22-10-7-13-46(56)59)32-41(66-2)52(40)71-28-25-55(26-29-72-53-42(67-3)33-38(34-43(53)68-4)17-20-50(63)57-23-11-8-14-47(57)60)27-30-73-54-44(69-5)35-39(36-45(54)70-6)18-21-51(64)58-24-12-9-15-48(58)61/h7-9,13-21,31-36H,10-12,22-30H2,1-6H3				lincs	LSM-4925;	;formula	C54H60N4O15
chebi:3900		chebi:545296		costunolide		(E,E)-6-alpha-Hydroxygermacra-1(10),4,11(13)-trien-12-oic acid gamma-lactone	(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one	C15H20O2	Costus lactone	232.31810	Costunlide	Costunolide	InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1	(3aS,6E,10E)-3-methylene-6,10-dimethyl-2,3,3abeta,4,5,8,9,11aalpha-octahydrocyclodeca[b]furan-2-one	Costunolid	(+)-costunolide	(E,E)-germacra-1(10),4,11(13)-trien-12-oic acid, 6-alpha-hydroxy-gamma-lactone	(10S,1R)-3,7-dimethyl-11-methylene-13-oxabicyclo[8.3.0]trideca-2,6-dien-12-one	(3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one	HRYLQFBHBWLLLL-AHNJNIBGSA-N	C\\C1=C/CC\\C(C)=C\\[C@H]2OC(=O)C(=C)[C@@H]2CC1		chebi:73011		wikipedia	Costunolide;	;cas	553-21-9;	;kegg	C09382;	;formula	C15H20O2	232.31810;	;beilstein	14451;	;patent	KR20000066932;	;pmid	6476889	11534769	18409040	14510592	11912066;	;knapsack	C00003240;	;reaxys	14451
chebi:75555		chebi:73789		1-monostearoylglycerol		358.55580	Glyceryl monostearate	CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO	InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3	VBICKXHEKHSIBG-UHFFFAOYSA-N	2,3-dihydroxypropyl octadecanoate	1-Stearoyl-glycerol	MAG(18:0)	glycerol 1-octadecanoate	C21H42O4	MAG(18:0/0:0)	MG(18:0)	1-octadecanoylglycerol	MG(18:0/0:0)		chebi:35759	chebi:87255		cas	123-94-4;	;pmid	23475189	18391477;	;formula	C21H42O4;	;reaxys	1728685
chebi:129297				1-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methyl-4-imidazolyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		636.805	C30H48N6O7S	InChI=1S/C30H48N6O7S/c1-20(2)32-30(39)35(7)16-27-21(3)15-36(22(4)18-37)29(38)25-14-24(33-44(40,41)28-17-34(6)19-31-28)11-12-26(25)43-23(5)10-8-9-13-42-27/h11-12,14,17,19-23,27,33,37H,8-10,13,15-16,18H2,1-7H3,(H,32,39)/t21-,22+,23+,27+/m0/s1	VCGJBQKPAYQRQW-IILZIBOQSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-40848;	;formula	C30H48N6O7S
chebi:89318				PG(18:3(9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z))		1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	PG(18:3/22:5)	PG(18:3w3/22:5w6)	GPG(40:8)	1-a-Linolenoyl-2-osbondoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(18:3n3/22:5n6)	Phosphatidylglycerol(18:3/22:5)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid	GPG(18:3n3/22:5n6)	1-a-Linolenoyl-2-docosapentaenoyl-sn-glycero-3-phosphoglycerol	C46H75O10P	PG(40:8)	819.057	GPG(18:3w3/22:5w6)	1-alpha-Linolenoyl-2-osbondoyl-sn-glycero-3-phosphoglycerol	VIOWOHCJGLIEBH-TVFHYZSLSA-N	InChI=1S/C46H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,26,28,32,34,43-44,47-48H,3-5,7,9-10,15-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,34-32-/t43-,44+/m0/s1	Phosphatidylglycerol(40:8)	GPG(18:3/22:5)	PG(18:3n3/22:5n6)	1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	Phosphatidylglycerol(18:3w3/22:5w6)	1-alpha-Linolenoyl-2-docosapentaenoyl-sn-glycero-3-phosphoglycerol	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O		chebi:17517		hmdb	HMDB10687;	;pmid	20671299;	;formula	C46H75O10P
chebi:34613		chebi:164514		cefaloglycin		FUBBGQLTSCSAON-PBFPGSCMSA-N	Cefaloglycine	CEG	D-(-)-Cephaloglycin	3-acetoxymethyl-7beta-[(2R)-2-amino-2-phenylacetamido]-3,4-didehydrocepham-4-carboxylic acid	7-(2-D-alpha-Aminophenylacetamido)cephalosporanic acid	Cephaoglycin acid	InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1	(6R,7R)-3-(acetoxymethyl)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O	Cephaloglycine	C18H19N3O6S	405.42500	7-(D-alpha-Aminophenyl-acetamido)cephalosporanic acid	7-(D-2-Amino-2-phenylacetamido)-3-acetoxymethyl-delta(sup3)-cephem-4-carboxylic acid	Cefaloglycinum	D-Cephaloglycine	Cefaloglicina		chebi:23066		wikipedia	Cephaloglycin;	;beilstein	5405868;	;kegg	C13440	D01949;	;formula	C18H19N3O6S;	;cas	3577-01-3;	;drugbank	DB00689;	;pmid	2083978	2133431	6631918;	;reaxys	5405868
chebi:128978				LSM-40530		InChI=1S/C25H32N2O4S/c1-3-6-19-7-9-20(10-8-19)25-23-17-26(15-4-5-16-27(23)24(25)18-28)32(29,30)22-13-11-21(31-2)12-14-22/h3,6-14,23-25,28H,4-5,15-18H2,1-2H3/t23-,24-,25-/m0/s1	456.600	C25H32N2O4S	YCMWBXHYJYTYML-SDHOMARFSA-N	CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC				lincs	LSM-40530;	;formula	C25H32N2O4S
chebi:120102				2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		C24H31N3O5	InChI=1S/C24H31N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-11,16,18,20,22,28H,12-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18+,20-,22-/m0/s1	441.521	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3OC	BCMJULRZXHZHRC-UPSSIMKTSA-N				lincs	LSM-31545;	;formula	C24H31N3O5
chebi:45525		chebi:45523	chebi:38654		(R)-2-methylbutyric acid		(2R)-2-methylbutanoic acid	2-METHYLBUTANOIC ACID	InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m1/s1	102.13170	C5H10O2	CC[C@@H](C)C(O)=O	(2R)-2-methylbutyric acid	WLAMNBDJUVNPJU-SCSAIBSYSA-N		chebi:37070		beilstein	1720484;	;pdbechem	SMB;	;gmelin	1041646;	;pmid	2026560;	;formula	102.13170	C5H10O2
chebi:23618				deoxycortisol		deoxycortisols		chebi:36885	chebi:47788		formula	
chebi:75513				5-bromo-4-chloro-3-indolyl beta-D-galactosaminide		PFLXIUOIVYGOQQ-LNNRFACYSA-N	5-bromo-4-chloroindoxyl beta-D-galactosaminide	C14H16BrClN2O5	InChI=1S/C14H16BrClN2O5/c15-5-1-2-6-9(10(5)16)7(3-18-6)22-14-11(17)13(21)12(20)8(4-19)23-14/h1-3,8,11-14,18-21H,4,17H2/t8-,11-,12+,13-,14-/m1/s1	[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N)Oc1c[nH]c2ccc(Br)c(Cl)c12	5-bromo-4-chloro-1H-indol-3-yl 2-amino-2-deoxy-beta-D-galactopyranoside	407.64400				formula	C14H16BrClN2O5
chebi:22686				bacteriochlorophyll b		bacteriochlorophyll b	C55H72MgN4O6	IOOQHEFLQLMYPZ-GXOKMSFHSA-M	InChI=1S/C55H73N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h13,25,27-32,34-35,40,51H,14-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+,39-13?;/t31-,32-,34?,35+,40+,51-;/m1./s1	909.48854	[H]C(C)=C1C(C)C2=C/c3c(C(C)=O)c(C)c4\\C=C5/N=C([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]5C)C5=c6c(C(=O)[C@@H]5C(=O)OC)c(C)c(=CC1=N\\2)n6[Mg]n34		chebi:25248		beilstein	1208904;	;formula	C55H72MgN4O6
chebi:97864				2-[(1R,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide		SGAJFFANPLXWDT-DBSKKGOSSA-N	C1CCC(CC1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	InChI=1S/C26H31FN2O6S/c27-16-6-9-20(10-7-16)36(32,33)29-18-8-11-23-21(12-18)22-13-19(34-24(15-30)26(22)35-23)14-25(31)28-17-4-2-1-3-5-17/h6-12,17,19,22,24,26,29-30H,1-5,13-15H2,(H,28,31)/t19-,22-,24-,26+/m1/s1	C26H31FN2O6S	518.600		chebi:35358		lincs	LSM-9243;	;formula	C26H31FN2O6S
chebi:68977				Biexcisusin C, (rel)-		InChI=1S/C48H68O16/c1-21(49)60-30-13-25-17-47(20-29(55)37-43(7,8)35(63-24(4)52)16-33(57)45(37,10)39(30)47)41(59)64-48(12-11-27(25)53)26-14-31(61-22(2)50)38-44(9)32(56)15-34(62-23(3)51)42(5,6)36(44)28(54)19-46(38,18-26)40(48)58/h25-26,28-39,54-57H,11-20H2,1-10H3/t25-,26-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,44+,45+,46-,47-,48-/m0/s1	C48H68O16	901.04390	HBLYPVGCCIWEHX-XTETYGSLSA-N	[H][C@]12C[C@H](OC(C)=O)[C@]3([H])[C@@](C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]34C)OC(C)=O)(C1)C(=O)O[C@]1(CCC2=O)C(=O)[C@@]23C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]4(C)[C@]2([H])[C@H](C[C@@]1([H])C3)OC(C)=O)OC(C)=O				pmid	22066578;	;formula	C48H68O16
chebi:27130				trimethylarsine		trimethylarsenic	120.02516	(CH3)3As	HTDIUWINAKAPER-UHFFFAOYSA-N	InChI=1S/C3H9As/c1-4(2)3/h1-3H3	C[As](C)C	AsMe3	trimethylarsane	C3H9As	trimethylarsine				cas	593-88-4;	;um-bbd_compid	c0755;	;beilstein	1730780;	;gmelin	141657;	;formula	C3H9As
chebi:53619				2-methyl-1,4-phenylenediamine		122.16770	C7H10N2	2,5-Diaminotoluene	toluene-2,5-diamine	4-Amino-2-methylaniline	InChI=1S/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3	2,5-Toluenediamine	1-methyl-2,5-diaminobenzene	2-methylbenzene-1,4-diamine	2-Methyl-1,4-benzenediamine	2,5-diamino-1-methylbenzene	p-Toluenediamine	OBCSAIDCZQSFQH-UHFFFAOYSA-N	Cc1cc(N)ccc1N				beilstein	774521;	;kegg	C19386;	;formula	C7H10N2;	;cas	95-70-5;	;pmid	18844695;	;reaxys	774521
chebi:88480				DG(16:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)		DG(16:1n7/22:5n6)	1-Palmitoleoyl-2-osbondoyl-sn-glycerol	C41H68O5	Diacylglycerol	Diglyceride	DAG(16:1w7/22:5w6)	1-Palmitoleoyl-2-docosapentaenoyl-sn-glycerol	DAG(16:1n7/22:5n6)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	DG(38:6)	DAG(16:1/22:5)	GIZFOGBABDKCFB-STFOQGSXSA-N	DG(16:1w7/22:5w6)	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,20-21,24,26,30,32,39,42H,3-10,12,15,19,22-23,25,27-29,31,33-38H2,1-2H3/b13-11-,16-14-,18-17-,21-20-,26-24-,32-30-/t39-/m0/s1	Diacylglycerol(38:6)	Diacylglycerol(16:1/22:5)	Diacylglycerol(16:1w7/22:5w6)	(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate	DG(16:1/22:5)	640.977	DAG(38:6)	Diacylglycerol(16:1n7/22:5n6)		chebi:18035		hmdb	HMDB07148;	;pmid	20671299;	;formula	C41H68O5
chebi:79098				1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine		PS(40:6)	LYYHRRPTEXPVOR-SYEOQEKUSA-N	PSer(18:0/22:6n3)	PSer(18:0/22:6w3)	PSer(40:6)	Phosphatidylserine(18:0/22:6w3)	1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine	PS(18:0/22:6w3)	Phosphatidylserine(18:0/22:6)	PS(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t42-,43+/m1/s1	PS(18:0/22:6n3)	C46H78NO10P	O-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}-L-serine	Phosphatidylserine(40:6)	Phosphatidylserine(18:0/22:6n3)	PSer(18:0/22:6)	836.08600	PS(18:0/22:6)		chebi:11750		hmdb	HMDB10167;	;formula	C46H78NO10P;	;lipid_maps_instance	LMGP03010040
chebi:107162				6-bromo-3-[4-oxo-4-[4-(2-pyridinyl)-1-piperazinyl]butyl]-2-sulfanylidene-1H-quinazolin-4-one		C1CN(CCN1C2=CC=CC=N2)C(=O)CCCN3C(=O)C4=C(C=CC(=C4)Br)NC3=S	488.402	InChI=1S/C21H22BrN5O2S/c22-15-6-7-17-16(14-15)20(29)27(21(30)24-17)9-3-5-19(28)26-12-10-25(11-13-26)18-4-1-2-8-23-18/h1-2,4,6-8,14H,3,5,9-13H2,(H,24,30)	C21H22BrN5O2S	JVDAHWMLZLAMIO-UHFFFAOYSA-N				lincs	LSM-18516;	;formula	C21H22BrN5O2S
chebi:129923				N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-[4-(2-thiazolyl)phenyl]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		InChI=1S/C40H42N6O5S/c1-25-21-46(26(2)24-47)40(50)31-7-6-10-34(44-38(49)29-15-17-30(18-16-29)39-42-19-20-52-39)36(31)51-35(25)23-45(3)22-27-11-13-28(14-12-27)37(48)43-33-9-5-4-8-32(33)41/h4-20,25-26,35,47H,21-24,41H2,1-3H3,(H,43,48)(H,44,49)/t25-,26+,35+/m1/s1	C40H42N6O5S	UIWHTZIAIXNFGN-AWYDNWMNSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@H]1CN(C)CC5=CC=C(C=C5)C(=O)NC6=CC=CC=C6N)[C@@H](C)CO	718.866		chebi:22702		lincs	LSM-41474;	;formula	C40H42N6O5S
chebi:63618		chebi:8360		pravastatin		pravastatin acid	pravastatina	[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC	(+)-(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(S)-2-methylbutyryl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphthyl]heptanoic acid	TUZYXOIXSAXUGO-PZAWKZKUSA-N	C23H36O7	(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid	pravastatinum	InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1	pravastatine	424.52770	pravastatin		chebi:35681	chebi:33308	chebi:35868	chebi:61355		wikipedia	Pravastatin;	;lincs	LSM-3347;	;kegg	C01844	D08410;	;hmdb	HMDB05022;	;formula	C23H36O7;	;cas	81093-37-0;	;drugbank	DB00175;	;pmid	25264019	21851379	21749370;	;knapsack	C00000565;	;reaxys	4825538
chebi:37465				(3R,4S)-3,4-dihydrophenanthrene-3,4-diol		C14H12O2	FOTICWSJABVKPW-TZMCWYRMSA-N	212.24388	O[C@@H]1C=Cc2ccc3ccccc3c2[C@@H]1O	(3R,4S)-3,4-dihydrophenanthrene-3,4-diol	InChI=1S/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14-/m1/s1		chebi:23286		beilstein	8143929;	;formula	C14H12O2
chebi:82109				Chlorthiophos		361.24500	C11H15Cl2O3PS2	CCOP(=S)(OCC)Oc1cc(Cl)c(SC)cc1Cl	InChI=1S/C11H15Cl2O3PS2/c1-4-14-17(18,15-5-2)16-10-6-9(13)11(19-3)7-8(10)12/h6-7H,4-5H2,1-3H3	JAZJVWLGNLCNDD-UHFFFAOYSA-N				cas	21923-23-9;	;kegg	C18970;	;formula	C11H15Cl2O3PS2
chebi:92788				N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-N-hydroxyacetamide		InChI=1S/C14H16N2O4/c1-8(17)16(19)12-10-6-9(7-15)4-5-11(10)20-14(2,3)13(12)18/h4-6,12-13,18-19H,1-3H3/t12-,13+/m1/s1	276.288	CC(=O)N([C@H]1[C@@H](C(OC2=C1C=C(C=C2)C#N)(C)C)O)O	C14H16N2O4	IWTCFIIOUXJOOV-OLZOCXBDSA-N				lincs	LSM-2992;	;formula	C14H16N2O4
chebi:95143				LSM-6414		408.400	C20H24O9	C[C@@H]1C(=O)O[C@@H]2[C@]1(C34C(=O)O[C@H]5C3(C2)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O	InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17?,18?,19-,20?/m1/s1	FPUXKXIZEIDQKW-ZJZLDMJOSA-N		chebi:49193		lincs	LSM-6414;	;formula	C20H24O9
chebi:99087				2-[(2S,4aS,12aR)-8-[[(3-methoxyanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-phenylethyl)acetamide		572.653	InChI=1S/C32H36N4O6/c1-36-27-13-12-25(19-30(37)33-16-15-21-7-4-3-5-8-21)42-29(27)20-41-28-14-11-23(18-26(28)31(36)38)35-32(39)34-22-9-6-10-24(17-22)40-2/h3-11,14,17-18,25,27,29H,12-13,15-16,19-20H2,1-2H3,(H,33,37)(H2,34,35,39)/t25-,27-,29-/m0/s1	UEIQSFPBDLFQGU-RWPDHJIBSA-N	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC(=CC=C4)OC)CC(=O)NCCC5=CC=CC=C5	C32H36N4O6				lincs	LSM-10466;	;formula	C32H36N4O6
chebi:123285				3-(2,5-dimethyl-1-pyrrolyl)-4-methylaniline		InChI=1S/C13H16N2/c1-9-4-7-12(14)8-13(9)15-10(2)5-6-11(15)3/h4-8H,14H2,1-3H3	200.280	RKORJKONKLIMLO-UHFFFAOYSA-N	C13H16N2	CC1=C(C=C(C=C1)N)N2C(=CC=C2C)C				lincs	LSM-34727;	;formula	C13H16N2
chebi:126690				(1S,2aS,8bS)-2-(cyclohexylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		371.517	InChI=1S/C22H33N3O2/c1-2-12-23-22(27)25-14-19-21(17-10-6-7-11-18(17)25)20(15-26)24(19)13-16-8-4-3-5-9-16/h6-7,10-11,16,19-21,26H,2-5,8-9,12-15H2,1H3,(H,23,27)/t19-,20-,21+/m1/s1	CCCNC(=O)N1C[C@@H]2[C@@H]([C@H](N2CC3CCCCC3)CO)C4=CC=CC=C41	NNCUELMFBOQLAJ-NJYVYQBISA-N	C22H33N3O2				lincs	LSM-38253;	;formula	C22H33N3O2
chebi:77766				cytidine 2'-phosphate(2-)		Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP([O-])([O-])=O)c(=O)n1	cytidine 2'-phosphate	YQUAKORMLHPSLZ-XVFCMESISA-L	321.18170	2'-O-phosphonatocytidine	C9H12N3O8P	InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1				formula	C9H12N3O8P
chebi:68451				alpha-hydroxyhippuric acid		GCWCVCCEIQXUQU-UHFFFAOYSA-N	OC(NC(=O)c1ccccc1)C(O)=O	195.17210	InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)	2-benzamidooxyacetic acid	C9H9NO4	(benzoylamino)(hydroxy)acetic acid	2-(Benzoylamino)-2-hydroxyacetic acid	alpha-hydroxybenzoylglycine		chebi:51569		hmdb	HMDB02404;	;pmid	22770225;	;formula	C9H9NO4;	;reaxys	2052165
chebi:111172				9-chloro-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol		InChI=1S/C19H20ClNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2	329.821	C19H20ClNO2	HJWHHQIVUHOBQN-UHFFFAOYSA-N	C=CCN1CCC2=C(C(=C(C=C2C(C1)C3=CC=CC=C3)O)O)Cl				lincs	LSM-22622;	;formula	C19H20ClNO2
chebi:48836				cyclohexenylalkanol		Cyclohexenylalkanol compounds	cyclohexenylalkanols	cyclohexenylalkanol		chebi:48837		patent	EP1849759
chebi:123720				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27-,33+/m1/s1	C35H46N4O5	602.765	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	LFCBJIZGBQWHQM-CDNUTCOBSA-N		chebi:24995		lincs	LSM-35162;	;formula	C35H46N4O5
chebi:63223				8-oxo-dGMP		8-OH-Dgmp	Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c(=O)[nH]c2c(=O)[nH]1	InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1	2'-deoxy-8-oxo-7,8-dihydroguanosine 5'-(dihydrogen phosphate)	363.22060	AQIVLFLYHYFRKU-VPENINKCSA-N	C10H14N5O8P	2'-deoxy-7,8-dihydro-8-oxo-5'-guanylic acid	8-oxo-2'-deoxyguanosine-5'-monophosphate	2'-deoxy-7,8-dihydro-8-oxoguanosine 5'-monophosphate	8-hydroxydeoxyguanosine 5'-monophosphate		chebi:36993		cas	127027-50-3;	;metacyc	CPD-12365;	;pmid	1309939	15850400;	;formula	C10H14N5O8P;	;reaxys	8588800
chebi:68111				penipanoid C		RGJAZQRSYANVPX-UHFFFAOYSA-N	2-(4-hydroxybenzoyl)quinazolin-4(3H)-one	C15H10N2O3	Oc1ccc(cc1)C(=O)c1nc2ccccc2c(=O)[nH]1	InChI=1S/C15H10N2O3/c18-10-7-5-9(6-8-10)13(19)14-16-12-4-2-1-3-11(12)15(20)17-14/h1-8,18H,(H,16,17,20)	266.25150				reaxys	21548730;	;formula	C15H10N2O3;	;pmid	21495659
chebi:59766				N(6)-acetyl-N(2)-(5'-phosphonatopyridoxyl)-L-lysinate(2-)		(2S)-6-acetamido-2-[({2-methyl-3-oxido-5-[(phosphonatooxy)methyl]pyridinium-4-yl}methyl)azaniumyl]hexanoate	C16H24N3O8P	ZQGOSPTVQVGUON-AWEZNQCLSA-L	CC(=O)NCCCC[C@H]([NH2+]Cc1c(COP([O-])([O-])=O)c[nH+]c(C)c1[O-])C([O-])=O	N(6)-acetyl-N(2)-(5'-phosphonatopyridoxyl)-L-lysinate dianion	417.35080	InChI=1S/C16H26N3O8P/c1-10-15(21)13(12(7-18-10)9-27-28(24,25)26)8-19-14(16(22)23)5-3-4-6-17-11(2)20/h7,14,19,21H,3-6,8-9H2,1-2H3,(H,17,20)(H,22,23)(H2,24,25,26)/p-2/t14-/m0/s1	N(epsilon)-acetyl-N(alpha)-(5'-phosphonatopyridoxyl)-L-lysinate(2-)				pmid	16790434;	;formula	C16H24N3O8P
chebi:34146				12(S)-HETE		C20H32O3	(5Z,8Z,10E,14Z)-(12S)-12-Hydroxyicosa-5,8,10,14-tetraenoic acid	InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1	(12S)-12-hydroxy-5,8,14-cis-10-trans-eicosatetraenoic acid	12(S)-hydroxy-5(Z),8(Z),10(E),14(Z)-eicosatetraenoic acid	320.46628	CCCCC\\C=C/C[C@H](O)\\C=C\\C=C/C\\C=C/CCCC(O)=O	12S-HETE	12(S)-HETE	12(S)-hydroxyeicosatetraenoic acid	12(S)-hydroxy-5,8,14(Z),10(E)-eicosatetraenoic acid	(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid	(5Z,8Z,10E,14Z)-(12S)-12-Hydroxyeicosa-5,8,10,14-tetraenoic acid	ZNHVWPKMFKADKW-LQWMCKPYSA-N	(5Z,8Z,10E,12S,14Z)-12-hydroxyeicosa-5,8,10,14-tetraenoic acid		chebi:36275	chebi:84447		beilstein	2656104;	;kegg	C14777;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03060007;	;cas	54397-83-0;	;reaxys	2656104;	;knapsack	C00000424;	;pmid	7683691	3026490	17963719	7492988	12697425	7511046	7540838	2517876	11756509	11158968	25449650	15105833	7688315	11726629	7593207	10952974
chebi:91673				LSM-1512		397.534	CC(C)C1[C@H]2[C@@H](CCN2C(=O)C=CCN3CCCCC3)N(C1=O)S(=O)(=O)C	C19H31N3O4S	InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3/t15-,17?,18-/m1/s1	NDNKNUMSTIMSHQ-NEBWYHTOSA-N				lincs	LSM-1512;	;formula	C19H31N3O4S
chebi:85365				deuterated chloroform		CDCl3	Trichloromethane-d1	Trichloromethane-d	120.38400	trichloro((2)H)methane	HEDRZPFGACZZDS-MICDWDOJSA-N	CHCl3	deuterochloroform	InChI=1S/CHCl3/c2-1(3)4/h1H/i1D	Chloroform-D	(2H)Chloroform	[2H]C(Cl)(Cl)Cl				cas	865-49-6;	;wikipedia	Deuterated_chloroform;	;reaxys	1697633;	;formula	CHCl3
chebi:59879				(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-)		C48H74N7O20P3S	InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}	(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA	QVDPWQVOSKJUES-JMOYVIBVSA-J	1194.12200	(24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA tetraanion	[H][C@@](C)(CC\\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C		chebi:131622		formula	C48H74N7O20P3S
chebi:62036				(S)-N(2)-carboxyethyl-2'-deoxyguanosine		339.30400	C[C@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1)C(O)=O	N(2)-(S)-carboxyethyl-2'-deoxyguanosine	(S)-N(2)-(1-carboxyethyl)-2'-deoxyguanosine	MXNKUBJIXVVNPY-RULNZFCNSA-N	InChI=1S/C13H17N5O6/c1-5(12(22)23)15-13-16-10-9(11(21)17-13)14-4-18(10)8-2-6(20)7(3-19)24-8/h4-8,19-20H,2-3H2,1H3,(H,22,23)(H2,15,16,17,21)/t5-,6-,7+,8+/m0/s1	C13H17N5O6		chebi:62029		pmid	15487900;	;formula	C13H17N5O6
chebi:119682				N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	C28H35N3O6S	InChI=1S/C28H35N3O6S/c1-20-17-31(21(2)19-32)38(34,35)27-7-6-23(5-4-22-8-12-29-13-9-22)16-25(27)37-26(20)18-30(3)28(33)24-10-14-36-15-11-24/h6-9,12-13,16,20-21,24,26,32H,10-11,14-15,17-19H2,1-3H3/t20-,21-,26+/m1/s1	RQONCHIHFCKYAZ-YPCDYVTLSA-N	541.661		chebi:35618		lincs	LSM-31127;	;formula	C28H35N3O6S
chebi:48336				(2R,4S)-ketoconazole		CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1	1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine	531.43100	XMAYWYJOQHXEEK-OZXSUGGESA-N	C26H28Cl2N4O4	(2R,4S)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine	InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1		chebi:86411		beilstein	4241048;	;lincs	LSM-5430;	;pdbechem	KKK;	;reaxys	4241048;	;formula	C26H28Cl2N4O4
chebi:102503				2-[(2S,4aR,12aR)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide		UIBIEJVTTJAUBZ-PWQSGXPHSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC4=C(C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)Cl)C(=O)N3C	C30H32ClN3O6S	598.112	InChI=1S/C30H32ClN3O6S/c1-19(20-6-4-3-5-7-20)32-29(35)17-23-11-14-26-28(40-23)18-39-27-15-10-22(16-25(27)30(36)34(26)2)33-41(37,38)24-12-8-21(31)9-13-24/h3-10,12-13,15-16,19,23,26,28,33H,11,14,17-18H2,1-2H3,(H,32,35)/t19-,23-,26+,28-/m0/s1		chebi:35358		lincs	LSM-13852;	;formula	C30H32ClN3O6S
chebi:63254				beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp(1-)		4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranose(1-)	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O	JMDPLHPAGLYHCI-DPADXCMISA-M	C24H37O20	InChI=1S/C24H38O20/c1-5-17(12(30)14(32)23(38-5)44-19-11(29)8(3-25)39-21(37)16(19)34)42-24-15(33)13(31)18(9(4-26)41-24)43-22-10(28)6(27)2-7(40-22)20(35)36/h2,5-6,8-19,21-34,37H,3-4H2,1H3,(H,35,36)/p-1/t5-,6-,8+,9+,10+,11+,12-,13+,14+,15+,16+,17-,18+,19-,21+,22-,23-,24-/m0/s1	beta-D-4-deoxy-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp(1-)	645.53860	beta-D-4-deoxy-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp	beta-D-4-deoxy-Delta(4)-GlcAp-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp(1-)		chebi:33721		pmid	15148314	16893885	16630576	19416976	21147778	10441389;	;formula	C24H37O20
chebi:95341				2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-pyrazolyl]-3-azetidinyl]acetonitrile		CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3	C16H17N7O2S	XUZMWHLSFXCVMG-UHFFFAOYSA-N	InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)	371.419				lincs	LSM-6709;	;formula	C16H17N7O2S
chebi:30298				stibonic acid		WXJFXEYOZNYMMJ-UHFFFAOYSA-L	[H]O[Sb]([H])(=O)O[H]	H3O3Sb	[SbHO(OH)2]	172.78202	H2SbHO3	hydridodihydroxidooxidoantimony	stibonic acid	InChI=1S/2H2O.O.Sb.H/h2*1H2;;;/q;;;+2;/p-2				formula	H3O3Sb
chebi:37537		chebi:745	chebi:746		phorbol 13-acetate 12-myristate		616.826	phorbol-12-myristate-13-acetate	12-O-Tetradecanoylphorbol 13-acetate	PMA	Phorbol 12-myristate 13-acetate	phorbol 12-tetradecanoate 13-acetate	C=1[C@]2([C@]3([C@@]([C@H](OC(=O)CCCCCCCCCCCCC)[C@H]([C@@]2([C@]4([C@@](C(=O)C(=C4)C)(CC1CO)O)[H])O)C)(C3(C)C)OC(=O)C)[H])[H]	tetradecanoylphorbol acetate	InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1	PHEDXBVPIONUQT-RGYGYFBISA-N	C36H56O8	(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl tetradecanoate	TPA	12-Tetradecanoylphorbol 13-acetate		chebi:47622	chebi:37532	chebi:87691		wikipedia	12-O-Tetradecanoylphorbol-13-acetate;	;beilstein	2407201;	;kegg	C05151;	;formula	C36H56O8	616.826;	;cas	16561-29-8;	;pmid	22696070	3593207	18541361	26894087	26826276	25918710	25649981;	;knapsack	C00003491
chebi:95630				(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC(=CC=C3)OC)O[C@H]1CNC)[C@@H](C)CO	InChI=1S/C24H29N3O4/c1-16-14-27(17(2)15-28)24(29)21-11-19(12-26-23(21)31-22(16)13-25-3)9-8-18-6-5-7-20(10-18)30-4/h5-7,10-12,16-17,22,25,28H,13-15H2,1-4H3/t16-,17-,22-/m0/s1	C24H29N3O4	423.506	FZSLNURVQGYNPU-HOIFWPIMSA-N		chebi:51683		lincs	LSM-7009;	;formula	C24H29N3O4
chebi:51838				haloketone		halogenoketone	halogenoketones	haloketones		chebi:17087		formula	
chebi:32054				Proansamitocin		C25H33NO6	443.534	YGIOUPVSUFMGBC-DTHPZREMSA-N	InChI=1S/C25H33NO6/c1-15-6-5-7-24(32-4)23(30)13-21(28)16(2)9-17(3)22(29)14-25(31)26-19-10-18(8-15)11-20(27)12-19/h5-7,9-12,16,21-22,24,27-29H,8,13-14H2,1-4H3,(H,26,31)/b7-5+,15-6+,17-9+/t16-,21-,22-,24+/m0/s1	Proansamitocin	CO[C@@H]1\\C=C\\C=C(C)\\Cc2cc(O)cc(NC(=O)C[C@H](O)\\C(C)=C\\[C@H](C)[C@@H](O)CC1=O)c2		chebi:24995		kegg	C12177;	;formula	C25H33NO6
chebi:102842				3-[4-[(2S,3S,4R)-2-cyano-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-azetidinyl]phenyl]-N,N-dimethylbenzamide		C24H25N3O3	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@@H]3C#N)C(=O)C4CC4)CO	InChI=1S/C24H25N3O3/c1-26(2)23(29)19-5-3-4-18(12-19)15-6-8-16(9-7-15)22-20(13-25)27(21(22)14-28)24(30)17-10-11-17/h3-9,12,17,20-22,28H,10-11,14H2,1-2H3/t20-,21+,22+/m1/s1	403.475	NDTMOTIIGWPVNE-FSSWDIPSSA-N				lincs	LSM-14188;	;formula	C24H25N3O3
chebi:124336				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C22H31N5O5	445.513	InChI=1S/C22H31N5O5/c1-12-10-27(13(2)11-28)21(29)17-8-16(6-7-18(17)31-19(12)9-23-5)24-22(30)25-20-14(3)26-32-15(20)4/h6-8,12-13,19,23,28H,9-11H2,1-5H3,(H2,24,25,30)/t12-,13+,19+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CNC)[C@H](C)CO	HGTBFUICODGLJG-XEKQOVJPSA-N		chebi:35618		lincs	LSM-35778;	;formula	C22H31N5O5
chebi:122827				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		SRZDSTZFHOVQBI-YALMDMJRSA-N	481.542	InChI=1S/C26H31N3O6/c1-33-18-7-4-16(5-8-18)28-26(32)29-17-6-9-22-20(10-17)21-11-19(34-23(14-30)25(21)35-22)12-24(31)27-13-15-2-3-15/h4-10,15,19,21,23,25,30H,2-3,11-14H2,1H3,(H,27,31)(H2,28,29,32)/t19-,21-,23-,25+/m0/s1	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5CC5	C26H31N3O6				lincs	LSM-34270;	;formula	C26H31N3O6
chebi:62038				(R)-N(2)-carboxyethylguanosine		(R)-N(2)-(1-carboxyethyl)guanosine	355.30340	JYXKXKDWVWQIOH-QWEIRQIHSA-N	N-(9-beta-D-ribofuranosyl-6-oxo-6,9-dihydro-1H-purin-2-yl)-D-alanine	C[C@@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O	C13H17N5O7	InChI=1S/C13H17N5O7/c1-4(12(23)24)15-13-16-9-6(10(22)17-13)14-3-18(9)11-8(21)7(20)5(2-19)25-11/h3-5,7-8,11,19-21H,2H2,1H3,(H,23,24)(H2,15,16,17,22)/t4-,5-,7-,8-,11-/m1/s1		chebi:62030		pmid	15487900;	;formula	C13H17N5O7
chebi:7632				norlichexanthone		1,3,6-trihydroxy-8-methyl-9H-xanthen-9-one	Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12	AQZHBCDRWFMXIN-UHFFFAOYSA-N	InChI=1S/C14H10O5/c1-6-2-7(15)4-10-12(6)14(18)13-9(17)3-8(16)5-11(13)19-10/h2-5,15-17H,1H3	C14H10O5	1,3,6-Trihydroxy-8-methyl-9H-xanthen-9-one	258.22620		chebi:51149		lincs	LSM-4782;	;kegg	C10087;	;formula	C14H10O5;	;cas	20716-98-7;	;pmid	22061662	21568875	14613627;	;knapsack	C00002969;	;reaxys	259778
chebi:4874				etaconazole		1-((2-(2,4-Dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl)methyl)-1H-1,2,4-triazole	CCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl	CGA 64251	DWRKFAJEBUWTQM-UHFFFAOYSA-N	InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3	C14H15Cl2N3O2	328.19400		chebi:23697		cas	60207-93-4;	;patent	NZ587951;	;kegg	C11293;	;reaxys	834090;	;formula	C14H15Cl2N3O2
chebi:88635				1S,2S,5R-1,4,4 Trimethyltricyclo[6.3.1.0(2,5)]dodec-8(9)- ene		204.352	LRDGPLGHXZSQGB-UHFFFAOYSA-N	1,4,4-trimethyltricyclo[6.3.1.0²,⁵]dodec-8-ene	CC1(C)CC2C1CCC3=CCCC2(C)C3	InChI=1S/C15H24/c1-14(2)10-13-12(14)7-6-11-5-4-8-15(13,3)9-11/h5,12-13H,4,6-10H2,1-3H3	C15H24				hmdb	HMDB61846;	;pmid	24421258;	;formula	C15H24
chebi:84426				FAHFA		fatty acid esters of hydroxy fatty acids	fatty acid ester of hydroxy fatty acid	FAHFAs		chebi:35366	chebi:35748		
chebi:110630				N-[(4R,7R,8R)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C28H38FN3O4	WIPGFEBUHVDPHK-KYTVRQNUSA-N	499.618	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC(=CC=C3)F)C	InChI=1S/C28H38FN3O4/c1-6-8-27(33)30-23-11-12-25-24(14-23)28(34)31(4)17-26(35-5)19(2)15-32(20(3)18-36-25)16-21-9-7-10-22(29)13-21/h7,9-14,19-20,26H,6,8,15-18H2,1-5H3,(H,30,33)/t19-,20-,26+/m1/s1		chebi:24995		lincs	LSM-22075;	;formula	C28H38FN3O4
chebi:57644		chebi:23144		chlorogenate		InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14-,16+/m1/s1	chlorogenate anion	C16H17O9	(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylate	353.30080	O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O	CWVRJTMFETXNAD-JUHZACGLSA-M		chebi:35757		beilstein	6097142;	;formula	C16H17O9
chebi:17612		chebi:11697	chebi:11696	chebi:19889		(3,4-dihydroxyphenyl)acetate		3,4-dihydroxyphenylacetate	Oc1ccc(CC([O-])=O)cc1O	homoprotocatechuate	CFFZDZCDUFSOFZ-UHFFFAOYSA-M	C8H7O4	InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1	167.13878	(3,4-dihydroxyphenyl)acetate		chebi:36059		um-bbd_compid	c0272;	;kegg	C01161;	;formula	C8H7O4
chebi:101123				(2R,3S,4S)-1-(benzenesulfonyl)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		408.515	POAXSVANNSAIAV-ZRBLBEILSA-N	C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)S(=O)(=O)C4=CC=CC=C4)CO	C23H24N2O3S	InChI=1S/C23H24N2O3S/c24-15-21-23(19-13-11-18(12-14-19)17-7-3-1-4-8-17)22(16-26)25(21)29(27,28)20-9-5-2-6-10-20/h2,5-7,9-14,21-23,26H,1,3-4,8,16H2/t21-,22+,23-/m0/s1				lincs	LSM-12492;	;formula	C23H24N2O3S
chebi:111131				4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		622.720	C32H45F3N4O5	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	InChI=1S/C32H45F3N4O5/c1-22-18-39(23(2)21-40)31(42)27-17-26(37-30(41)10-13-32(33,34)35)8-9-28(27)44-24(3)7-5-6-16-43-29(22)20-38(4)19-25-11-14-36-15-12-25/h8-9,11-12,14-15,17,22-24,29,40H,5-7,10,13,16,18-21H2,1-4H3,(H,37,41)/t22-,23+,24+,29-/m0/s1	CWMFJYTZROJEEY-SEAFADMZSA-N		chebi:24995		lincs	LSM-22574;	;formula	C32H45F3N4O5
chebi:32138				sodium acetate trihydrate		sodium acetate--water (1/3)	InChI=1S/C2H4O2.Na.3H2O/c1-2(3)4;;;;/h1H3,(H,3,4);;3*1H2/q;+1;;;/p-1	136.07963	[Na+].[H]O[H].[H]O[H].[H]O[H].CC([O-])=O	AYRVGWHSXIMRAB-UHFFFAOYSA-M	Sodium acetate trihydrate	C2H3O2.Na.3H2O	C2H9NaO5				cas	6131-90-4;	;kegg	D01779;	;formula	C2H3O2.Na.3H2O	C2H9NaO5
chebi:90532				alkali Blue G		InChI=1S/C32H27N3O3S/c1-22-21-25(15-20-29(22)33)32(23-11-16-27(17-12-23)34-26-7-3-2-4-8-26)24-13-18-28(19-14-24)35-30-9-5-6-10-31(30)39(36,37)38/h2-21,35H,33H2,1H3,(H,36,37,38)/b32-23-,34-27+	alkali blue 4B free acid	C32H27N3O3S	((4-((4-Amino-m-tolyl)(4-(phenylimino)cyclohexa-2,5-dien-1-ylidene)methyl)phenyl)amino)benzenesulphonic acid	C.I. Pigment Blue 19	alkali blue 4B (acid from)	C=1(C(=CC=CC1)NC=2C=CC(=CC2)\\C(=C/3\\C=C/C(/C=C3)=N/C=4C=CC=CC4)\\C=5C=C(C(=CC5)N)C)S(O)(=O)=O	533.642	2-(4-{(4-amino-3-methylphenyl)[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl}anilino)benzene-1-sulfonic acid	VOMZUJSUTZAURW-TXEARYQUSA-N		chebi:33557	chebi:24783		cas	58569-23-6;	;formula	C32H27N3O3S
chebi:30809				tetraaquadicyanoiron		[Fe(CN)2(OH2)4]	SIIGAZDBUOHDLP-UHFFFAOYSA-N	C2H8FeN2O4	[H][O]([H])[Fe](C#N)(C#N)([O]([H])[H])([O]([H])[H])[O]([H])[H]	InChI=1S/2CN.Fe.4H2O/c2*1-2;;;;;/h;;;4*1H2	179.94100	tetraaquadicyanidoiron	tetraaquadicyanidoiron(II)				molbase	146;	;formula	C2H8FeN2O4
chebi:123545				2-[(2S,3R,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide		C16H22N2O5S	354.423	InChI=1S/C16H22N2O5S/c1-18(2)16(20)10-12-8-9-14(15(11-19)23-12)17-24(21,22)13-6-4-3-5-7-13/h3-9,12,14-15,17,19H,10-11H2,1-2H3/t12-,14-,15-/m1/s1	CN(C)C(=O)C[C@H]1C=C[C@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2	ACJRMYKVRUMDSA-BPLDGKMQSA-N		chebi:35358		lincs	LSM-34987;	;formula	C16H22N2O5S
chebi:92602				1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2-nitrophenyl)sulfonylpiperazine		QXQZYSGHLQEFCB-UHFFFAOYSA-N	C1CN(CCN1S(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=CC=CC=C4[N+](=O)[O-]	InChI=1S/C18H19N3O8S2/c22-21(23)15-3-1-2-4-18(15)31(26,27)20-9-7-19(8-10-20)30(24,25)14-5-6-16-17(13-14)29-12-11-28-16/h1-6,13H,7-12H2	C18H19N3O8S2	469.492		chebi:35358		lincs	LSM-2753;	;formula	C18H19N3O8S2
chebi:108906				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		InChI=1S/C24H36N4O5/c1-14(2)25-24(32)27(5)12-20-15(3)11-28(16(4)13-29)23(31)18-7-6-8-19(21(18)33-20)26-22(30)17-9-10-17/h6-8,14-17,20,29H,9-13H2,1-5H3,(H,25,32)(H,26,30)/t15-,16+,20-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	460.567	DJIXJENXBPUHIX-YRNRMSPPSA-N	C24H36N4O5				lincs	LSM-20305;	;formula	C24H36N4O5
chebi:87808				2-ethylhexyl sulfate(1-)		C8H17O4S	O(CC(CCCC)CC)S([O-])(=O)=O	2-ethylhexyl sulfate	2-EHS(1-)	2-ethylhexyl sulfate oxoanion	MHGOKSLTIUHUBF-UHFFFAOYSA-M	209.285	InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/p-1		chebi:58958		pmid	23762287	25427196;	;formula	C8H17O4S
chebi:50439				desferrioxamine G		InChI=1S/C27H50N6O10/c28-16-4-1-7-19-31(41)24(36)12-10-22(34)29-17-5-2-8-20-32(42)25(37)13-11-23(35)30-18-6-3-9-21-33(43)26(38)14-15-27(39)40/h41-43H,1-21,28H2,(H,29,34)(H,30,35)(H,39,40)	618.72034	MIVGUYBAQIHKPJ-UHFFFAOYSA-N	C27H50N6O10	NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(O)=O	32-amino-5,16,27-trihydroxy-4,12,15,23,26-pentaoxo-5,11,16,22,27-pentaazadotriacontan-1-oic acid		chebi:50454	chebi:25384		beilstein	4241478;	;formula	C27H50N6O10
chebi:17961		chebi:14232	chebi:24019	chebi:4980		farnesyl triphosphate		3,7,11-trimethyldodeca-2,6,10-trien-1-yl tetrahydrogen triphosphate	farnesol triphosphate	C15H29O10P3	farnesyl triphosphate (3-)	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(=O)OP(O)(O)=O	QIOOKVHMPPJVHS-YFVJMOTDSA-N	InChI=1S/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/b14-9+,15-11+	462.30600	Farnesyl triphosphate		chebi:26203		kegg	C03115;	;formula	C15H29O10P3;	;lipid_maps_instance	LMPR03010006
chebi:85998				lenvatinib(1+)		COc1cc2[nH+]ccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O	C21H20ClN4O4	6-carbamoyl-4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinolin-1-ium	427.86000	WOSKHXYHFSIKNG-UHFFFAOYSA-O	lenvatinib cation	InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28)/p+1				formula	C21H20ClN4O4
chebi:34452				5-Androstene-3beta,16alpha-diol		InChI=1S/C19H30O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14+,15+,16-,17-,18+,19-/m0/s1	C[C@@]12C[C@H](O)C[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2	C19H30O2	5-Androstene-3beta,16alpha-diol	3beta,16alpha-Dihydroxy-5-androstene	290.441	Cetadiol	CVCDJRPXEWJAAY-UVSUZTNJSA-N				cas	3642-89-5;	;kegg	C14631;	;formula	C19H30O2
chebi:74859				Thr-Gly		threonylglycine	BIYXEUAFGLTAEM-WUJLRWPWSA-N	L-Thr-Gly	TG	C6H12N2O4	176.17050	C[C@@H](O)[C@H](N)C(=O)NCC(O)=O	InChI=1S/C6H12N2O4/c1-3(9)5(7)6(12)8-2-4(10)11/h3,5,9H,2,7H2,1H3,(H,8,12)(H,10,11)/t3-,5+/m1/s1	L-threonylglycine	Threoninyl-Glycine		chebi:46761		hmdb	HMDB29061;	;reaxys	4246009;	;formula	C6H12N2O4
chebi:31455				darifenacin hydrobromide		2-{(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamide hydrobromide	darifenacin HBr	UQAVIASOPREUIT-VQIWEWKSSA-N	C28H31BrN2O2	507.46200	Br.[H][C@]1(CCN(CCc2ccc3OCCc3c2)C1)C(C(N)=O)(c1ccccc1)c1ccccc1	Darifenacin hydrobromide	(S)-2-{1-(2-(2,3-dihydrobenzofuran-5-yl)ethyl)-3-pyrrolidnyl}-2,2-diphenylacetamide hydrobromide	InChI=1S/C28H30N2O2.BrH/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26;/h1-12,19,25H,13-18,20H2,(H2,29,31);1H/t25-;/m1./s1				cas	133099-07-7;	;drugbank	DB00496;	;kegg	D01699;	;beilstein	10225902;	;formula	C28H31BrN2O2
chebi:94365				2-[(4,6-dimethyl-2-pyrimidinyl)oxy]-3-methoxy-3,3-diphenylpropanoic acid		OUJTZYPIHDYQMC-UHFFFAOYSA-N	InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)	378.422	C22H22N2O4	CC1=CC(=NC(=N1)OC(C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)C				lincs	LSM-5031;	;formula	C22H22N2O4
chebi:15933		chebi:9842	chebi:22132	chebi:13502		UDP-D-apiose		uridine 5'-{3-[3-C-(hydroxymethyl)-D-erythrofuranosyl] dihydrogen diphosphate}	SYVORCSTSYHSPN-NJYNAKMISA-N	OC[C@@]1(O)COC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O	C14H22N2O16P2	InChI=1S/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/t6-,8-,9-,10+,11-,12?,14-/m1/s1	536.27588		chebi:17297		formula	C14H22N2O16P2
chebi:91916				4-hydroxy-3-(methylthio)-4,5,6,7-tetrahydro-2-benzothiophene-1-carbohydrazide		InChI=1S/C10H14N2O2S2/c1-15-10-7-5(3-2-4-6(7)13)8(16-10)9(14)12-11/h6,13H,2-4,11H2,1H3,(H,12,14)	C10H14N2O2S2	258.363	CSC1=C2C(CCCC2=C(S1)C(=O)NN)O	GUHZRKQRQAMTPC-UHFFFAOYSA-N				lincs	LSM-1854;	;formula	C10H14N2O2S2
chebi:116191				1-cyclopropyl-3-(4-sulfamoylphenyl)thiourea		InChI=1S/C10H13N3O2S2/c11-17(14,15)9-5-3-8(4-6-9)13-10(16)12-7-1-2-7/h3-7H,1-2H2,(H2,11,14,15)(H2,12,13,16)	C10H13N3O2S2	271.362	LKZHBUZAWUGNOM-UHFFFAOYSA-N	C1CC1NC(=S)NC2=CC=C(C=C2)S(=O)(=O)N		chebi:35358		lincs	LSM-27647;	;formula	C10H13N3O2S2
chebi:100647				1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C	InChI=1S/C31H43F3N4O5/c1-20-17-38(21(2)19-39)29(40)26-16-25(36-30(41)35-24-11-9-23(10-12-24)31(32,33)34)13-14-27(26)43-22(3)8-6-7-15-42-28(20)18-37(4)5/h9-14,16,20-22,28,39H,6-8,15,17-19H2,1-5H3,(H2,35,36,41)/t20-,21+,22-,28-/m1/s1	C31H43F3N4O5	608.693	GMYAYTAKTSTYEI-BUUPBASBSA-N		chebi:24995		lincs	LSM-12021;	;formula	C31H43F3N4O5
chebi:61246				beta-D-Galp-(1->3)-beta-D-GlcpNAc		2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-glucopyranose	Le(c)	C14H25NO11	betaGal(1-3)betaGIcNAc	HMQPEDMEOBLSQB-LODBTCKLSA-N	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucose	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	Galb1-3GlcNAcb	beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	Galbeta1-3GIcNAcbeta	beta-D-Gal-(1->3)-beta-D-GlcNAc	383.34840	InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1		chebi:27707		pmid	1609521	2327739	25568069	9871535	19443021	2457603;	;formula	C14H25NO11;	;reaxys	5772780
chebi:113499				4-chloro-N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C22H32ClN5O5S/c1-16-12-27(17(2)14-29)22(30)5-4-10-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,11,16-17,21,29H,4-5,10,12-15H2,1-3H3/t16-,17-,21-/m0/s1	XRXVGTRBMNTJPS-FIKGOQFSSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO	514.040	C22H32ClN5O5S		chebi:24995		lincs	LSM-24906;	;formula	C22H32ClN5O5S
chebi:120861				5-(2-furanylmethylamino)-2-(3-methylphenyl)-4-oxazolecarbonitrile		NERYIUYDDRORHT-UHFFFAOYSA-N	C16H13N3O2	InChI=1S/C16H13N3O2/c1-11-4-2-5-12(8-11)15-19-14(9-17)16(21-15)18-10-13-6-3-7-20-13/h2-8,18H,10H2,1H3	279.294	CC1=CC=CC(=C1)C2=NC(=C(O2)NCC3=CC=CO3)C#N				lincs	LSM-32304;	;formula	C16H13N3O2
chebi:122447				N-[(2S,3S,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide		C1=CC=C(C(=C1)CNC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=NC=CN=C3)F	C20H21FN4O4	BFDDYBZFCVNWOI-QILLFSRXSA-N	400.404	InChI=1S/C20H21FN4O4/c21-15-4-2-1-3-13(15)10-24-19(27)9-14-5-6-16(18(12-26)29-14)25-20(28)17-11-22-7-8-23-17/h1-8,11,14,16,18,26H,9-10,12H2,(H,24,27)(H,25,28)/t14-,16-,18+/m0/s1		chebi:37622		lincs	LSM-33890;	;formula	C20H21FN4O4
chebi:46887				acetyl		TUCNEACPLKLKNU-UHFFFAOYSA-N	InChI=1S/C2H3O/c1-2-3/h1H3	C[C]=O	CH3CO	43.04462	acetyl radical	methyloxidocarbon(.)	C2H3O				cas	3170-69-2;	;formula	C2H3O;	;gmelin	786;	;beilstein	1697938;	;reaxys	1697938;	;pmid	4955600	11053773
chebi:95629				(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C28H39N3O5/c1-19-15-31(20(2)18-32)28(33)24-13-22(23-7-5-6-8-25(23)34-4)14-29-27(24)36-26(19)17-30(3)16-21-9-11-35-12-10-21/h5-8,13-14,19-21,26,32H,9-12,15-18H2,1-4H3/t19-,20+,26-/m1/s1	BVGZNQUUZDWJPB-BVFVYWQFSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	C28H39N3O5	497.627				lincs	LSM-7008;	;formula	C28H39N3O5
chebi:119916				N-hexacosanoyl-14-methylhexadecasphingosine-1-phosphocholine		SM(d17:1;3/26:0)	SM 43:1;3	O(P(OCC[N+](C)(C)C)(=O)[O-])C[C@@H]([C@@H](/C=C/CCCCCCCCC(CC)C)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O	N-hexacosanoyl-14-methylhexadecasphing-4-enine-1-phosphocholine	QJBXJSHGLGKCHC-ZXJWAPCYSA-N	C48H97N2O6P	829.269	InChI=1S/C48H97N2O6P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32-35-38-41-48(52)49-46(44-56-57(53,54)55-43-42-50(4,5)6)47(51)40-37-34-31-29-28-30-33-36-39-45(3)8-2/h37,40,45-47,51H,7-36,38-39,41-44H2,1-6H3,(H-,49,52,53,54)/b40-37+/t45?,46-,47+/m0/s1	(2S,3R,4E)-2-(hexacosanoylamino)-3-hydroxy-14-methylhexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate		chebi:64583		pmid	23894595;	;formula	C48H97N2O6P
chebi:70913				N-(2-hydroxyicosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		4-hydroxy-N-(2-hydroxyeicosanoyl)-15-methylhexadecasphinganine-1-phosphocholine	InChI=1S/C42H87N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-40(46)42(48)43-38(36-52-53(49,50)51-35-34-44(4,5)6)41(47)39(45)32-29-26-23-21-20-22-25-28-31-37(2)3/h37-41,45-47H,7-36H2,1-6H3,(H-,43,48,49,50)/t38-,39+,40?,41-/m0/s1	779.12250	C42H87N2O8P	CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	KUQUUDTTZPICJN-KGXKBISVSA-N	4-hydroxy-N-(2-hydroxyicosanoyl)-15-methylhexadecasphinganine-1-phosphocholine	N-(2-hydroxyeicosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		chebi:70776		formula	C42H87N2O8P
chebi:121361				2-amino-6-methyl-4-(3-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile		InChI=1S/C16H16N4/c1-10-4-5-14-12(7-10)15(11-3-2-6-19-9-11)13(8-17)16(18)20-14/h2-3,6,9-10H,4-5,7H2,1H3,(H2,18,20)	CC1CCC2=C(C1)C(=C(C(=N2)N)C#N)C3=CN=CC=C3	C16H16N4	QSYBDNXNOJIKML-UHFFFAOYSA-N	264.326				lincs	LSM-32804;	;formula	C16H16N4
chebi:89561				Butyl hexanoate		butyl hexanoate	Hexanoic acid, butyl ester	Butyl caprylate	FEMA 2201	C10H20O2	N-Butyl caproate	InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3	N-Butyl N-hexanoate	Butyl ester of hexanoic acid	CCCCCC(=O)OCCCC	N-Butyl hexanoate	Butyl caproate	N-Caproic acid N-butyl ester	RPRPDTXKGSIXMD-UHFFFAOYSA-N	172.265		chebi:35748		cas	626-82-4;	;hmdb	HMDB40211;	;pmid	17314143;	;formula	C10H20O2
chebi:82716				eprazinone		380.52310	1-(2-Phenyl-2-ethoxyethyl)-4-(2-benzyloxypropyl)piperazine	CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1	InChI=1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3	eprazinonum	C24H32N2O2	eprazinone	3-[4-(2-ethoxy-2-phenylethyl)piperazin-1-yl]-2-methyl-1-phenylpropan-1-one	3-(4-(beta-Ethoxyphenethyl)-1-piperazinyl)-2-methylpropiophenone	eprazinona	BSHWLCACYCVCJE-UHFFFAOYSA-N		chebi:76224	chebi:25698		wikipedia	Eprazinone;	;kegg	D07902;	;formula	C24H32N2O2;	;patent	CN1602869;	;cas	10402-90-1;	;drugbank	DB08990;	;pmid	6997154	7195719	4480052	24849814	4026148	1628570	1237604	19059327	7007990	1237603	1237598	1091804	3983078	16409921;	;reaxys	844684
chebi:63829				(24S)-7alpha,24-dihydroxy-5beta-cholestan-3-one		[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CC[C@H](O)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2	418.65230	FGKQZAUZOBFLBY-SYDAVTRCSA-N	C27H46O3	InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1	(24S)-7alpha,24-dihydroxy-5beta-cholestan-3-one	5beta-cholestan-7alpha,24(S)-diol-3-one		chebi:48698		formula	C27H46O3
chebi:106553				2-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H34N4O6/c1-17-13-30(25(32)19-7-6-10-27-12-19)18(2)15-36-22-11-20(28-24(31)16-34-4)8-9-21(22)26(33)29(3)14-23(17)35-5/h6-12,17-18,23H,13-16H2,1-5H3,(H,28,31)/t17-,18+,23+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CN=CC=C3	C26H34N4O6	LTGSPNUZXQNZNT-STSQHVNTSA-N	498.572		chebi:24995		lincs	LSM-17911;	;formula	C26H34N4O6
chebi:70799				CDP-alpha-D-abequose		InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7-,8-,9-,11-,12-,13-,14-/m1/s1	533.31820	C15H25N3O14P2	cytidine 5'-[3-(3,6-dideoxy-alpha-D-xylo-hexopyranosyl) dihydrogen diphosphate]	JHEDABDMLBOYRG-YGBYUOMUSA-N	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O		chebi:16049		kegg	C01788;	;metacyc	CDP-ABEQUOSE;	;formula	C15H25N3O14P2;	;pmid	8071227
chebi:125904				LSM-37471		445.478	C24H26F3N3O2	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)CCC(F)(F)F)C(=O)C4=CC=CC=N4)CO	InChI=1S/C24H26F3N3O2/c1-2-5-17-7-9-18(10-8-17)21-20(14-31)30(22(32)19-6-3-4-12-28-19)23(21)15-29(16-23)13-11-24(25,26)27/h2-10,12,20-21,31H,11,13-16H2,1H3/t20-,21+/m0/s1	CJVCPBULMXGFOT-LEWJYISDSA-N				lincs	LSM-37471;	;formula	C24H26F3N3O2
chebi:112098				N-[(5S,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C	431.526	C23H33N3O5	NHANBWHFHPMELO-VFCRVFHLSA-N	InChI=1S/C23H33N3O5/c1-14-11-26(16(3)27)15(2)13-31-20-10-18(24-22(28)17-6-7-17)8-9-19(20)23(29)25(4)12-21(14)30-5/h8-10,14-15,17,21H,6-7,11-13H2,1-5H3,(H,24,28)/t14-,15-,21+/m0/s1		chebi:24995		lincs	LSM-23511;	;formula	C23H33N3O5
chebi:28678		chebi:20279	chebi:1756		7-methoxy-9,10-dihydrophenanthrene-2,5-diol		InChI=1S/C15H14O3/c1-18-12-7-10-3-2-9-6-11(16)4-5-13(9)15(10)14(17)8-12/h4-8,16-17H,2-3H2,1H3	COc1cc(O)c-2c(CCc3cc(O)ccc-23)c1	7-methoxy-9,10-dihydrophenanthrene-2,5-diol	RDKDIPDDUFMMMT-UHFFFAOYSA-N	4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthrene	242.26986	C15H14O3				beilstein	3550936;	;cas	87530-30-1;	;kegg	C10257;	;knapsack	C00002941;	;formula	C15H14O3
chebi:79291				(3R)-3,19-dihydroxynonadecanoic acid		330.50260	(3R)-3,19-dihydroxynonadecanoic acid	C19H38O4	SMBMFDANVRZQJV-GOSISDBHSA-N	OCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O	InChI=1S/C19H38O4/c20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18(21)17-19(22)23/h18,20-21H,1-17H2,(H,22,23)/t18-/m1/s1		chebi:15904	chebi:61355	chebi:10615	chebi:35972		formula	C19H38O4
chebi:82708				AT7867		337.84600	Clc1ccc(cc1)C1(CCNCC1)c1ccc(cc1)-c1cn[nH]c1	C20H20ClN3	LZMOSYUFVYJEPY-UHFFFAOYSA-N	4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine	InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24)				lincs	LSM-1155;	;formula	C20H20ClN3;	;drugbank	DB07859;	;reaxys	11072816;	;pdbechem	GVP;	;pmid	20423992
chebi:118688				N-[(2R,3S,6S)-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-phenylbenzenesulfonamide		CN(C)CC1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4	DSJATXUDYPTXRQ-HVCNVCAESA-N	499.628	InChI=1S/C25H33N5O4S/c1-29(2)16-21-17-30(28-26-21)15-14-22-10-13-24(25(18-31)34-22)27-35(32,33)23-11-8-20(9-12-23)19-6-4-3-5-7-19/h3-9,11-12,17,22,24-25,27,31H,10,13-16,18H2,1-2H3/t22-,24-,25-/m0/s1	C25H33N5O4S				lincs	LSM-30137;	;formula	C25H33N5O4S
chebi:31553				Eptazocine hydrobromide		Eptazocine hydrobromide	C15H21NO.HBr				cas	72150-17-5;	;kegg	D01879;	;formula	C15H21NO.HBr
chebi:88887				PC(20:3(8Z,11Z,14Z)/P-18:1(11Z))		[2-({3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	PC aa C38:4	Lecithin	C(C(COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)O/C=C\\CCCCCCCC/C=C\\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(20:3w6/18:1w7)	1-Homo-gamma-linolenoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphocholine	PC(20:3w6/18:1w7)	Phosphatidylcholine(38:4)	1-Homo-g-linolenoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphocholine	GPCho(20:3w6/18:1w7)	InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,25,27,38,41,45H,6-13,15,18,21,23-24,26,28-37,39-40,42-44H2,1-5H3/b16-14-,19-17-,22-20-,27-25-,41-38-	GPCho(20:3/18:1)	PC(38:4)	Phosphatidylcholine(20:3/18:1)	Phosphatidylcholine(20:3n6/18:1n7)	794.137	GPCho(38:4)	C46H84NO7P	CCNAQOMJOZUUNX-HPXLHRQISA-N	GPCho(20:3n6/18:1n7)	PC(20:3n6/18:1n7)	PC(20:3/18:1)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08424;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO7P;	;pmid	24023812
chebi:108257				N'-[(4-methyl-2,6-dioxo-5-pyrimidinylidene)methyl]-3-(4-propan-2-yloxyphenyl)propanehydrazide		358.392	CC1=NC(=O)NC(=O)C1=CNNC(=O)CCC2=CC=C(C=C2)OC(C)C	C18H22N4O4	InChI=1S/C18H22N4O4/c1-11(2)26-14-7-4-13(5-8-14)6-9-16(23)22-19-10-15-12(3)20-18(25)21-17(15)24/h4-5,7-8,10-11,19H,6,9H2,1-3H3,(H,22,23)(H,21,24,25)	ZWXARXAUXNTIOM-UHFFFAOYSA-N		chebi:35618		lincs	LSM-19634;	;formula	C18H22N4O4
chebi:99405				3-methoxy-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		455.548	OOHQDHOXZWVAAU-QQMNAOGKSA-N	InChI=1S/C25H33N3O5/c1-16-13-26-17(2)15-33-22-10-9-19(12-21(22)25(30)28(3)14-23(16)32-5)27-24(29)18-7-6-8-20(11-18)31-4/h6-12,16-17,23,26H,13-15H2,1-5H3,(H,27,29)/t16-,17-,23-/m0/s1	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C	C25H33N3O5		chebi:24995		lincs	LSM-10784;	;formula	C25H33N3O5
chebi:42027				1,2-dilinoleoyl-sn-glycero-3-phosphocholine		(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	1,2-DILINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE	C44H80NO8P	DLNPC	dilinoleoylphosphatidylcholine	DI-LINOLEOYL-3-SN-PHOSPHATIDYLCHOLINE	782.08170	FVXDQWZBHIXIEJ-LNDKUQBDSA-N	1,2-di-O-linoleoyl-sn-glycero-3-phosphocholine	L-Dilinoleoyllecithin	DL-PC	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-/m1/s1	DLPC		chebi:57643		pdbechem	DLP;	;formula	C44H80NO8P;	;lipid_maps_instance	LMGP01010937;	;cas	998-06-1;	;pmid	24121081	14561471	25083573	20336709	25063276	25308534;	;reaxys	5212188
chebi:99175				N-[(2R,4aS,12aS)-5-methyl-2-[2-(4-morpholinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]methanesulfonamide		C21H29N3O7S	VPEDYPFQYJVQKE-HHXXYDBFSA-N	InChI=1S/C21H29N3O7S/c1-23-17-5-4-15(12-20(25)24-7-9-29-10-8-24)31-19(17)13-30-18-6-3-14(22-32(2,27)28)11-16(18)21(23)26/h3,6,11,15,17,19,22H,4-5,7-10,12-13H2,1-2H3/t15-,17+,19-/m1/s1	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)N4CCOCC4	467.538		chebi:35358		lincs	LSM-10554;	;formula	C21H29N3O7S
chebi:97278				2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		C23H27N3O4	409.479	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3	InChI=1S/C23H27N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-12,16,19-21,27H,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19-,20+,21-/m0/s1	GWEQQAXOIQTOQH-DVWBAYGPSA-N				lincs	LSM-8657;	;formula	C23H27N3O4
chebi:98839				2-[(3R,6aR,8S,10aR)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone		449.517	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)C4=CC=CC=C4F)O	JLPSQBARJGYMKN-OVQGTLEDSA-N	C23H32FN3O5	InChI=1S/C23H32FN3O5/c1-25-8-10-26(11-9-25)22(29)12-17-6-7-20-21(32-17)15-31-14-16(28)13-27(20)23(30)18-4-2-3-5-19(18)24/h2-5,16-17,20-21,28H,6-15H2,1H3/t16-,17+,20-,21+/m1/s1				lincs	LSM-10218;	;formula	C23H32FN3O5
chebi:30328				tetranitratoaurate(1-)		tetranitratoaurate(III)	IQMQOLJPJQIREM-UHFFFAOYSA-N	[Au(NO3)4](-)	O=N(=O)O[Au-](ON(=O)=O)(ON(=O)=O)ON(=O)=O	444.98631	tetranitratoaurate(1-)	InChI=1S/Au.4NO3/c;4*2-1(3)4/q+3;4*-1	AuN4O12	[Au(ONO2)4](-)				gmelin	332867;	;molbase	830;	;formula	AuN4O12
chebi:102820				LSM-14166		InChI=1S/C28H39N3O5/c1-30-18-24-23(34-3)11-10-21(36-24)12-15-35-26-20(17-29)8-7-9-22(26)27(33)31(2)19-28(16-25(30)32)13-5-4-6-14-28/h7-9,21,23-24H,4-6,10-16,18-19H2,1-3H3/t21-,23-,24-/m1/s1	NNLRSZHLKPFWRY-GMKZXUHWSA-N	CN1C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N(CC4(CCCCC4)CC1=O)C)C#N)OC	C28H39N3O5	497.627		chebi:35618		lincs	LSM-14166;	;formula	C28H39N3O5
chebi:109086				3-[3-(2-benzofuranyl)-1-phenyl-4-pyrazolyl]-2-propenoic acid		C20H14N2O3	RPBVHEVTQXVWDL-UHFFFAOYSA-N	InChI=1S/C20H14N2O3/c23-19(24)11-10-15-13-22(16-7-2-1-3-8-16)21-20(15)18-12-14-6-4-5-9-17(14)25-18/h1-13H,(H,23,24)	C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC4=CC=CC=C4O3)C=CC(=O)O	330.338				lincs	LSM-20484;	;formula	C20H14N2O3
chebi:92027				7-but-2-enyl-3-methyl-8-(3-phenylpropylthio)purine-2,6-dione		CC=CCN1C2=C(N=C1SCCCC3=CC=CC=C3)N(C(=O)NC2=O)C	370.470	InChI=1S/C19H22N4O2S/c1-3-4-12-23-15-16(22(2)18(25)21-17(15)24)20-19(23)26-13-8-11-14-9-6-5-7-10-14/h3-7,9-10H,8,11-13H2,1-2H3,(H,21,24,25)	C19H22N4O2S	MGHRGGHCCMMDND-UHFFFAOYSA-N				lincs	LSM-2004;	;formula	C19H22N4O2S
chebi:125242				2,2-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide		CC1=CC2=C(C=C1)N=C(S2)NC(=O)C(C)(C)C	JJSOSKRBXNHEPE-UHFFFAOYSA-N	InChI=1S/C13H16N2OS/c1-8-5-6-9-10(7-8)17-12(14-9)15-11(16)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)	248.346	C13H16N2OS				lincs	LSM-36710;	;formula	C13H16N2OS
chebi:121728				1-(3-pyridinylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea		C15H12F3N3O3	InChI=1S/C15H12F3N3O3/c16-14(17,18)15(23-11-5-1-2-6-12(11)24-15)21-13(22)20-9-10-4-3-7-19-8-10/h1-8H,9H2,(H2,20,21,22)	C1=CC=C2C(=C1)OC(O2)(C(F)(F)F)NC(=O)NCC3=CN=CC=C3	MMJOWHXYDSJPAB-UHFFFAOYSA-N	339.270				lincs	LSM-33171;	;formula	C15H12F3N3O3
chebi:127799				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenyl-1-piperazinyl)ethanone		CN1C[C@H](COC[C@@H]2[C@@H]1CC[C@H](O2)CC(=O)N3CCN(CC3)C4=CC=CC=C4)O	403.516	InChI=1S/C22H33N3O4/c1-23-14-18(26)15-28-16-21-20(23)8-7-19(29-21)13-22(27)25-11-9-24(10-12-25)17-5-3-2-4-6-17/h2-6,18-21,26H,7-16H2,1H3/t18-,19+,20+,21-/m1/s1	C22H33N3O4	KYYMAGJDIHMERU-IVAOSVALSA-N				lincs	LSM-39355;	;formula	C22H33N3O4
chebi:126553				N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		ZSZRFUWYOKUGNE-UDKTZTBJSA-N	C34H45N5O5	InChI=1S/C34H45N5O5/c1-22-18-39(23(2)21-40)33(42)28-17-26(35-32(41)16-24-19-37(3)29-13-9-8-12-27(24)29)14-15-30(28)44-31(22)20-38(4)34(43)36-25-10-6-5-7-11-25/h8-9,12-15,17,19,22-23,25,31,40H,5-7,10-11,16,18,20-21H2,1-4H3,(H,35,41)(H,36,43)/t22-,23+,31+/m1/s1	603.753	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)C(=O)NC5CCCCC5)[C@@H](C)CO				lincs	LSM-38117;	;formula	C34H45N5O5
chebi:87676				(-)-car-4-ene		LGNSZMLHOYDATP-HLTSFMKQSA-N	InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4-5,7-9H,6H2,1-3H3/t7-,8-,9+/m1/s1	(1R,4S,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-2-ene	C1=C[C@]2(C([C@]2(C[C@@H]1C)[H])(C)C)[H]	136.234	C10H16				reaxys	6090913;	;formula	C10H16
chebi:99420				3,5-dichloro-N-[(2S,3S)-4-[[(4-fluoroanilino)-oxomethyl]-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzamide		C24H30Cl2FN3O4	C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)C(=O)C2=CC(=CC(=C2)Cl)Cl)OC	IBBRHRMMLVXSHB-PONJGIIJSA-N	514.418	InChI=1S/C24H30Cl2FN3O4/c1-15(12-30(16(2)14-31)24(33)28-21-7-5-20(27)6-8-21)22(34-4)13-29(3)23(32)17-9-18(25)11-19(26)10-17/h5-11,15-16,22,31H,12-14H2,1-4H3,(H,28,33)/t15-,16-,22+/m0/s1				lincs	LSM-10799;	;formula	C24H30Cl2FN3O4
chebi:5519				Gomphrenin-V		C34H34N2O16	PZVSGHKONASTEC-WPUGSIMNSA-N	COc1cc(\\C=C\\C(=O)OC[C@H]2O[C@@H](Oc3cc4c(C[C@@H](C([O-])=O)\\[N+]4=C/C=C4C[C@H](NC(=C\\4)C(O)=O)C(O)=O)cc3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-13-20-17(12-23(25)38)11-21(33(47)48)36(20)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/t19-,21-,26+,28+,29-,30+,34+/m0/s1	726.639	Gomphrenin-V				cas	16955-52-5;	;kegg	C08547;	;knapsack	C00001589;	;formula	C34H34N2O16
chebi:103883				3,5,7-trimethyl-1-adamantanecarboxylic acid 2-(4-methyl-3-phenacyl-5-thiazol-3-iumyl)ethyl ester		466.657	XUFGIZSDNNALQR-UHFFFAOYSA-N	C28H36NO3S	InChI=1S/C28H36NO3S/c1-20-23(33-19-29(20)12-22(30)21-8-6-5-7-9-21)10-11-32-24(31)28-16-25(2)13-26(3,17-28)15-27(4,14-25)18-28/h5-9,19H,10-18H2,1-4H3/q+1	CC1=C(SC=[N+]1CC(=O)C2=CC=CC=C2)CCOC(=O)C34CC5(CC(C3)(CC(C5)(C4)C)C)C		chebi:76224		lincs	LSM-15236;	;formula	C28H36NO3S
chebi:64063				(S)-salmeterol		OCc1cc(ccc1O)[C@H](O)CNCCCCCCOCCCCc1ccccc1	GIIZNNXWQWCKIB-RUZDIDTESA-N	415.56560	C25H37NO4	InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/t25-/m1/s1		chebi:64064		formula	C25H37NO4
chebi:78132				fatty alcohol 13:0		200.36080	fatty alcohol 13:0	O[*]	C13H28O		chebi:24026		formula	C13H28O
chebi:69376				Cephalostatin 1		911.17280	InChI=1S/C54H74N2O10/c1-26-32-13-14-33-30-11-9-28-15-37-40(21-49(28,7)35(30)18-42(59)51(32,33)25-63-53(26)43(60)22-46(3,4)65-53)56-38-16-29-10-12-31-34(48(29,6)20-39(38)55-37)17-41(58)50(8)36(31)19-45-52(50,62)27(2)54(64-45)44(61)23-47(5,24-57)66-54/h14,19,26-32,34-35,41,43-45,57-58,60-62H,9-13,15-18,20-25H2,1-8H3/t26-,27-,28-,29-,30-,31+,32+,34-,35-,41+,43+,44+,45-,47-,48-,49-,50+,51+,52+,53+,54-/m0/s1	HHBSFXFIMWLBAI-QEEYNDHBSA-N	[H][C@@]12CC[C@@]3([H])C4=C[C@]5([H])O[C@]6(O[C@](C)(CO)C[C@H]6O)[C@@H](C)[C@]5(O)[C@@]4(C)[C@H](O)C[C@]3([H])[C@@]1(C)Cc1nc3C[C@]4([H])CC[C@@]5([H])C6=CC[C@]7([H])[C@H](C)[C@@]8(OC[C@]67C(=O)C[C@]5([H])[C@@]4(C)Cc3nc1C2)OC(C)(C)C[C@H]8O	Dispiro(furan-2(3H),3'-(1H,3H)furo(3'',2'':3',4')cyclopenta(1',2':5,6)naphtho(1,2-b)pyrano(3'',4'':2',3')cyclopenta(1',2':5,6)naphtho(1,2-i)phenazine-15'(24'H),2''(3''H)-furan)-24'-one,4,4',4'',4'a,5,5',5'',6'b,7',8',8'a,9',11',11'a,11'b,12',13',13'a,13'b,14',16'a,17'b,18',19',19'a,20',22',22'a,22'b,23'-triacontahydro-3,3'',13',13'b-tetrahydroxy-5''-(hydroxymethyl)-4',5,5,5'',11'a,13'a,14',22'a-octamethyl-,(2R,2''S,3R,3''R,4'S,4'aR,5''S,6'bR,8'aS,11'aS,11'bS,13'R,13'aR,13'bS,14'S,16'aS,17'bR,19'aS,22'aS,22'bS,24'aR)-	C54H74N2O10		chebi:35789		cas	112088-56-9;	;pmid	21899266;	;formula	C54H74N2O10
chebi:83482				metazachlor ESA		IPVCSECPEVHQOV-UHFFFAOYSA-N	2-[(2,6-dimethylphenyl)(1H-pyrazol-1-ylmethyl)amino]-2-oxoethanesulfonic acid	InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21)	Cc1cccc(C)c1N(Cn1cccn1)C(=O)CS(O)(=O)=O	323.36700	C14H17N3O4S		chebi:33551		reaxys	8394989;	;formula	C14H17N3O4S
chebi:62699				Ins-1-P-Cer(t20:0/24:0)		IPC-2	JGILWIDXZSKLRW-AYROPOOBSA-N	(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)icosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate	inositol-P-ceramide-B	InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(53)51-41(40-62-64(60,61)63-50-48(58)46(56)45(55)47(57)49(50)59)44(54)42(52)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h41-42,44-50,52,54-59H,3-40H2,1-2H3,(H,51,53)(H,60,61)/t41-,42?,44-,45-,46-,47+,48+,49+,50-/m0/s1	(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)icosyl 1D-myo-inositol hydrogen phosphate	938.30230	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC	C50H100NO12P	IPC-B		chebi:60245		formula	C50H100NO12P
chebi:96044				1-[[(4R,5R)-8-[(3S)-3-hydroxybut-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea		481.607	InChI=1S/C23H35N3O6S/c1-15(2)24-23(29)25(6)13-21-16(3)12-26(17(4)14-27)33(30,31)22-10-9-19(8-7-18(5)28)11-20(22)32-21/h9-11,15-18,21,27-28H,12-14H2,1-6H3,(H,24,29)/t16-,17+,18+,21+/m1/s1	VEFOSOMUCSIFLK-WKRCXCSHSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@H](C)O)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	C23H35N3O6S		chebi:35618		lincs	LSM-7423;	;formula	C23H35N3O6S
chebi:28383		chebi:10197	chebi:13780	chebi:22361		alpha,omega-dicarboxylic acid		alpha,omega-Dicarboxylic acid	alpha,omega-dicarboxylic acids	alphaomega-dicarboxylic acid	alpha(omega)-Dicarboxylic acid		chebi:35692		kegg	C04025;	;formula	
chebi:57310				presqualene diphosphate(3-)		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\[C@H]1[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CC\\C=C(/C)CCC=C(C)C	presqualene diphosphate	{(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3-[(2E,6E)-2,6,10-trimethylundeca-1,5,9-trien-1-yl]cyclopropan-1-yl}methyl diphosphate	583.65340	C30H49O7P2	ATZKAUGGNMSCCY-VYCBRMPGSA-K	InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/p-3/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1				formula	C30H49O7P2
chebi:6358				lactucin		InChI=1S/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3/t9-,12+,13-,14-/m0/s1	(3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione	OCC1=CC(=O)C2=C(C)C[C@@H]([C@]3(C(=C)C(=O)O[C@@]3([C@@]12[H])[H])[H])O	VJQAFLAZRVKAKM-VZLIPTOUSA-N	276.285	Lactucine	C15H16O5		chebi:15734	chebi:35681	chebi:37667	chebi:36130	chebi:51689		wikipedia	Lactucin;	;cas	1891-29-8;	;kegg	C09489;	;hmdb	HMDB35814;	;formula	C15H16O5;	;agr	IND601214396;	;pmid	24176340	10858433	16621374	15507374	24333270;	;knapsack	C00003311;	;reaxys	40523
chebi:72642				3-deoxycapsidiol		1beta-hydroxy-5-epiaristolochene	(1R,4R,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-ol	C[C@@H]1CC[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C	220.35050	C15H24O	InChI=1S/C15H24O/c1-10(2)12-6-7-13-14(16)8-5-11(3)15(13,4)9-12/h7,11-12,14,16H,1,5-6,8-9H2,2-4H3/t11-,12-,14-,15-/m1/s1	NJWPLFBOSCSZFA-QHSBEEBCSA-N	4-epi-eremophila-9,11-dien-1beta-ol	1beta,4betaH-eremophila-9,11-diene-1-ol				reaxys	9922061;	;metacyc	CPD-4663;	;formula	C15H24O;	;pmid	15497966
chebi:9274				Stizolobate		KQZBVNZAEQASKU-UHFFFAOYSA-N	227.171	InChI=1S/C9H9NO6/c10-5(8(12)13)1-4-2-6(9(14)15)16-7(11)3-4/h2-3,5H,1,10H2,(H,12,13)(H,14,15)	C9H9NO6	NC(Cc1cc(oc(=O)c1)C(O)=O)C(O)=O	Stizolobate		chebi:83925		kegg	C06047;	;formula	C9H9NO6
chebi:111764				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		InChI=1S/C31H38F3N5O5/c1-18-14-39(19(2)17-40)28(41)13-23-12-25(35-30(42)36-29-20(3)37-44-21(29)4)10-11-26(23)43-27(18)16-38(5)15-22-6-8-24(9-7-22)31(32,33)34/h6-12,18-19,27,40H,13-17H2,1-5H3,(H2,35,36,42)/t18-,19+,27+/m0/s1	C31H38F3N5O5	XNWPWURMKBHVTJ-DSNGTPCMSA-N	617.660	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO				lincs	LSM-23177;	;formula	C31H38F3N5O5
chebi:92444				3-[2-[4-[(4-fluorophenyl)-oxomethyl]-1-piperidinyl]ethyl]-2-methyl-4-pyrido[1,2-a]pyrimidinone		InChI=1S/C23H24FN3O2/c1-16-20(23(29)27-12-3-2-4-21(27)25-16)11-15-26-13-9-18(10-14-26)22(28)17-5-7-19(24)8-6-17/h2-8,12,18H,9-11,13-15H2,1H3	CC1=C(C(=O)N2C=CC=CC2=N1)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F	393.455	C23H24FN3O2	HXCNRYXBZNHDNE-UHFFFAOYSA-N		chebi:76224		lincs	LSM-2550;	;formula	C23H24FN3O2
chebi:103491				N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C30H45N3O7S	IVNRRFOIDKKMKL-DGGNIJSCSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C	InChI=1S/C30H45N3O7S/c1-21-18-33(22(2)20-34)30(35)27-17-24(31-41(36,37)26-13-11-25(38-6)12-14-26)10-15-28(27)40-23(3)9-7-8-16-39-29(21)19-32(4)5/h10-15,17,21-23,29,31,34H,7-9,16,18-20H2,1-6H3/t21-,22-,23+,29-/m0/s1	591.761		chebi:24995		lincs	LSM-14835;	;formula	C30H45N3O7S
chebi:66366				6-O-methyl-2-deprenylrheediaxanthone B		5,10-dihydroxy-9-methoxy-1,1,2-trimethyl-1,2-dihydro-6H-furo[2,3-c]xanthen-6-one	InChI=1S/C19H18O6/c1-8-19(2,3)14-12(24-8)7-10(20)13-15(21)9-5-6-11(23-4)16(22)17(9)25-18(13)14/h5-8,20,22H,1-4H3	C19H18O6	COc1ccc2c(oc3c4c(OC(C)C4(C)C)cc(O)c3c2=O)c1O	342.34260	DNYSLSNXLMFTTC-UHFFFAOYSA-N		chebi:35618	chebi:37407		pmid	15104511;	;formula	C19H18O6;	;reaxys	11309214
chebi:114998				2-[[2-[4-(4-chlorophenyl)-1-piperazinyl]-2-oxoethyl]thio]-3-ethyl-4-quinazolinone		UOHJTTYUBKMUAQ-UHFFFAOYSA-N	InChI=1S/C22H23ClN4O2S/c1-2-27-21(29)18-5-3-4-6-19(18)24-22(27)30-15-20(28)26-13-11-25(12-14-26)17-9-7-16(23)8-10-17/h3-10H,2,11-15H2,1H3	442.963	CCN1C(=O)C2=CC=CC=C2N=C1SCC(=O)N3CCN(CC3)C4=CC=C(C=C4)Cl	C22H23ClN4O2S				lincs	LSM-26460;	;formula	C22H23ClN4O2S
chebi:92807				1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-butyl-4-piperidinyl)-1-propanone		CCCCN1CCC(CC1)CCC(=O)C2=CC(=C(C=C2OC)N)Cl	C19H29ClN2O2	352.899	JBHLYIVFFLNISJ-UHFFFAOYSA-N	InChI=1S/C19H29ClN2O2/c1-3-4-9-22-10-7-14(8-11-22)5-6-18(23)15-12-16(20)17(21)13-19(15)24-2/h12-14H,3-11,21H2,1-2H3		chebi:76224		lincs	LSM-3018;	;formula	C19H29ClN2O2
chebi:37449		chebi:1085	chebi:19562	chebi:13590		2-deoxy-alpha-D-glucoside		a 2-deoxy-alpha-D-glucoside	2-Deoxy-alpha-D-glucoside	OC[C@H]1O[C@@H](C[C@@H](O)[C@@H]1O)O[*]	C6H11O5R	2-deoxy-alpha-D-glucosides	2-deoxy-alpha-D-arabino-hexosides		chebi:19555		kegg	C03573;	;formula	C6H11O5R
chebi:63717				tenofovir disoproxil		bis(POC)PMPA	tenofovir bis(isopropyloxycarbonyloxymethyl) ester	JFVZFKDSXNQEJW-CQSZACIVSA-N	CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc12)OCOC(=O)OC(C)C	PMPA prodrug	C19H30N5O10P	InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1	9-((R)-2-((bis(((isopropoxycarbonyl)oxy)methoxy)phosphinyl)methoxy)propyl)adenine	bis({[(propan-2-yloxy)carbonyl]oxy}methyl) ({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonate	519.44280				cas	201341-05-1;	;drugbank	DB00300;	;reaxys	9018187;	;formula	C19H30N5O10P;	;patent	WO9804569	WO5922695
chebi:71613				(25R)-Delta(4)-dafachronic acid		414.62060	InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/t17-,18-,21+,22-,23+,24+,26+,27-/m1/s1	(25R)-3-ketocholest-4-en-26-oic acid	PSXQJZDFWDKBIP-MNVVPKPGSA-N	(25R),26-3-keto-4-cholestenoic acid	(5alpha,25R)-3-oxocholest-4-en-26-oic acid	C27H42O3	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@@H](C)C(O)=O		chebi:78686		patent	US2007219173;	;reaxys	10043384;	;formula	C27H42O3;	;pmid	19196833	16529801
chebi:43219				(2E,4R)-4-hydroxynon-2-enal		JVJFIQYAHPMBBX-VPIOIWJLSA-N	[H]C(=O)\\C=C\\[C@H](O)CCCCC	(2E,4R)-4-hydroxynon-2-enal	156.22210	C9H16O2	(2E,4R)-4-HYDROXYNON-2-ENAL	R-HNE	InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m1/s1		chebi:58968		beilstein	4660015;	;pdbechem	HNE;	;pmid	16603628	21401344	11256969	26437435;	;formula	C9H16O2;	;reaxys	4660015
chebi:39222				milbemycin acaricide		milbemycin acaricides		chebi:39224	chebi:39218		formula	
chebi:85430				11-deoxy-beta-rhodomycin zwitterion		CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1O	InChI=1S/C28H33NO9/c1-5-28(36)11-18(38-19-10-16(29(3)4)23(31)12(2)37-19)21-15(27(28)35)9-14-22(26(21)34)25(33)20-13(24(14)32)7-6-8-17(20)30/h6-9,12,16,18-19,23,27,30-31,34-36H,5,10-11H2,1-4H3/t12-,16-,18-,19-,23+,27+,28+/m0/s1	IWALHFMBCZSCRZ-SONOWFOZSA-N	(1R,2R,4S)-2-ethyl-1,2,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylazaniumyl)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracen-5-olate	C28H33NO9	10-decarboxymethylaclacinomycin T	527.56290				pmid	15548527;	;formula	C28H33NO9
chebi:124744				1-[[(2S,3R)-8-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		601.116	JEFIXRBRGXHONI-IOKPGSKQSA-N	C29H33ClN4O6S	InChI=1S/C29H33ClN4O6S/c1-19-16-34(20(2)18-35)28(36)25-15-23(32-41(38,39)24-12-9-21(30)10-13-24)11-14-26(25)40-27(19)17-33(3)29(37)31-22-7-5-4-6-8-22/h4-15,19-20,27,32,35H,16-18H2,1-3H3,(H,31,37)/t19-,20+,27-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO		chebi:35358		lincs	LSM-36186;	;formula	C29H33ClN4O6S
chebi:78219				8-methyl-8-azoniabicyclo[3.2.1]octyl 4-nitrophenyl phenylphosphonate		C20H24N2O5P	C[N@@H+]1[C@H]2CC[C@@H]1C[C@@H](C2)OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)c1ccccc1	(3-endo,8-syn)-8-methyl-3-{[(4-nitrophenoxy)(phenyl)phosphoryl]oxy}-8-azoniabicyclo[3.2.1]octane	VZXIPESVYBSJJR-SQLBYQSASA-O	403.38820	p-nitrophenyl 8-methyl-8-azoniabicyclo[3.2.1]octyl phenylphosphonate	(3-endo)-8-methyl-8-azoniabicyclo[3.2.1]oct-3-yl 4-nitrophenyl phenylphosphonate	InChI=1S/C20H23N2O5P/c1-21-16-7-8-17(21)14-19(13-16)27-28(25,20-5-3-2-4-6-20)26-18-11-9-15(10-12-18)22(23)24/h2-6,9-12,16-17,19H,7-8,13-14H2,1H3/p+1/t16-,17+,19+,28?				pmid	24598740;	;formula	C20H24N2O5P
chebi:108611				1-[[(2S,3S)-9-(benzenesulfonamido)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C27H38N4O6S/c1-18(2)28-27(34)30(5)16-25-19(3)15-31(20(4)17-32)26(33)14-21-13-22(11-12-24(21)37-25)29-38(35,36)23-9-7-6-8-10-23/h6-13,18-20,25,29,32H,14-17H2,1-5H3,(H,28,34)/t19-,20-,25+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	546.681	C27H38N4O6S	LNIIROWVVFKABQ-ZYLNGJIFSA-N		chebi:35358		lincs	LSM-20011;	;formula	C27H38N4O6S
chebi:30505				hydridoberyllium(1+)		[BeH](+)	Beryllium hydride cation	hydridoberyllium(1+)	10.02012	BeH(+)	InChI=1S/Be.H/q+1;	[Be+][H]	BeH	ZMHJNSGNHYXBAE-UHFFFAOYSA-N				cas	19511-83-2;	;gmelin	277460;	;formula	BeH
chebi:36286				ormosanine		[H][C@@]12CCCN[C@@]1([H])[C@]1(CN3CCCC[C@]3([H])[C@@]([H])(C2)C1)[C@@]1([H])CCCCN1	InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16-,17+,18+,19+,20+/m0/s1	317.51212	C20H35N3	ormosanine	YUKCLPPRYNXRAF-VTYCOLDWSA-N				beilstein	6892989;	;formula	C20H35N3
chebi:33508		chebi:24348	chebi:24349	chebi:33846		glyceric acid		2,3-dihydroxypropionic acid	glyceric acid	InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)	RBNPOMFGQQGHHO-UHFFFAOYSA-N	C3H6O4	2,3-dihydroxypropanoic acid	OCC(O)C(O)=O	106.07734		chebi:33754		wikipedia	Glyceric_acid;	;cas	473-81-4;	;gmelin	164608;	;formula	C3H6O4	106.07734;	;beilstein	1721417;	;pmid	21701101	14957916	21071844	21852749	22226201	17439666;	;reaxys	1721417
chebi:110413				2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		InChI=1S/C19H28N2O4/c1-4-7-20-18(23)10-13-9-15-14-8-12(21(2)3)5-6-16(14)25-19(15)17(11-22)24-13/h5-6,8,13,15,17,19,22H,4,7,9-11H2,1-3H3,(H,20,23)/t13-,15-,17-,19+/m1/s1	CCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)N(C)C	OCZIBHZIBGZVHV-VWMOJTHMSA-N	348.437	C19H28N2O4				lincs	LSM-21861;	;formula	C19H28N2O4
chebi:52564				2-carboxy-4-methyl-5-[(2-phosphonooxy)ethylidene]-2,5-dihydrothiazole		CC1=NC(SC1=CCOP(O)(O)=O)C(O)=O	4-methyl-5-[2-(phosphonooxy)ethylidene]-2,5-dihydro-1,3-thiazole-2-carboxylic acid	InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2,6H,3H2,1H3,(H,9,10)(H2,11,12,13)	C7H10NO6PS	PQMCQNOVNFNPFJ-UHFFFAOYSA-N	267.19600				formula	C7H10NO6PS
chebi:70070				Corynoxine B		InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15+,19+,22-/m1/s1	methyl(E)-2-[(3R,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate	C22H28N2O4	[H][C@@]1(C[C@]2([H])N(CC[C@]22C(=O)Nc3ccccc23)C[C@H]1CC)C(=C/OC)\\C(=O)OC	DAXYUDFNWXHGBE-XYEDMTIPSA-N	384.46870				pmid	21070010;	;formula	C22H28N2O4
chebi:42217				(2R,3Z)-4-\{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino\}-2-hydroxy-3-sulfanylpent-3-en-1-yl trihydrogen diphosphate		430.31218	C11H20N4O8P2S	MONO-{4-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-AMINO]-2-HYDROXY-3-MERCAPTO-PENT-3-ENYL-PHOSPHONO} ESTER	XHCFSNVIKLFNIT-WPVMNKCKSA-N	[H]O[C@@]([H])(C(\\S[H])=C(\\N([H])C([H])([H])c1c([H])nc(nc1N([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])O[P@](=O)(O[H])OP(=O)(O[H])O[H]	(2R,3Z)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino}-2-hydroxy-3-sulfanylpent-3-en-1-yl trihydrogen diphosphate	InChI=1S/C11H20N4O8P2S/c1-6(13-3-8-4-14-7(2)15-11(8)12)10(26)9(16)5-22-25(20,21)23-24(17,18)19/h4,9,13,16,26H,3,5H2,1-2H3,(H,20,21)(H2,12,14,15)(H2,17,18,19)/b10-6-/t9-/m1/s1				pdbechem	DPX;	;formula	C11H20N4O8P2S
chebi:110082				(2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		WPCNIHGKOXVEOP-SQGPQFPESA-N	408.557	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@@H]1CN(C)C)[C@H](C)CO	InChI=1S/C21H32N2O4S/c1-15(2)7-8-18-9-10-21-19(11-18)27-20(13-22(5)6)16(3)12-23(17(4)14-24)28(21,25)26/h9-11,15-17,20,24H,12-14H2,1-6H3/t16-,17+,20+/m0/s1	C21H32N2O4S		chebi:35618		lincs	LSM-21509;	;formula	C21H32N2O4S
chebi:80494				trans-Zeatin-7-beta-D-glucoside		InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1	HTDHRCLVWUEXIS-HNVSNYHQSA-N	C\\C(CO)=C/CNc1ncnc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12	C16H23N5O6	381.38370				kegg	C16443;	;formula	C16H23N5O6
chebi:72387				lysophosphatidylethanolamine zwitterion 18:0		C23H47NO7P	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	LPE 18:0	LPE(18:0)	lysophosphatidylethanolamine (18:0)	480.5979		chebi:67274		formula	C23H47NO7P
chebi:115452				4-[(2-heptan-3-yl-1,3-dioxolan-4-yl)methyl]-4-methylmorpholin-4-ium		286.431	C16H32NO3	InChI=1S/C16H32NO3/c1-4-6-7-14(5-2)16-19-13-15(20-16)12-17(3)8-10-18-11-9-17/h14-16H,4-13H2,1-3H3/q+1	PFBYGNWQTPOBMO-UHFFFAOYSA-N	CCCCC(CC)C1OCC(O1)C[N+]2(CCOCC2)C				lincs	LSM-26909;	;formula	C16H32NO3
chebi:80499				Dihydrozeatin-O-glucoside		383.39960	QRZHDHJUYBONQQ-UFZVAZPKSA-N	C16H25N5O6	InChI=1S/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)/t8?,9-,11-,12+,13-,16-/m1/s1	CC(CCNc1ncnc2[nH]cnc12)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O				kegg	C16448;	;formula	C16H25N5O6
chebi:89586				PC(14:0/P-18:1(11Z))		716.025	PC aa C32:1	1-Myristoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphocholine	C40H78NO7P	trimethyl[2-({2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-3-(tetradecanoyloxy)propyl phosphonato}oxy)ethyl]azanium	Phosphatidylcholine(32:1)	C(C(COC(CCCCCCCCCCCCC)=O)O/C=C\\CCCCCCCC/C=C\\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	PC(14:0/18:1n7)	GPCho(14:0/18:1n7)	Phosphatidylcholine(14:0/18:1n7)	Phosphatidylcholine(14:0/18:1)	Lecithin	GPCho(32:1)	YRMZQKFOVROEJO-NKTXNVSESA-N	InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-39(38-48-49(43,44)47-36-34-41(3,4)5)37-46-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h16,18,32,35,39H,6-15,17,19-31,33-34,36-38H2,1-5H3/b18-16-,35-32-	PC(32:1)	PC(14:0/18:1w7)	GPCho(14:0/18:1w7)	GPCho(14:0/18:1)	PC(14:0/18:1)	Phosphatidylcholine(14:0/18:1w7)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB07897;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C40H78NO7P;	;pmid	24023812
chebi:25627				octadecadienoic acid		C18:2	octadecadienoic acid	18:2	C18H32O2	FA (18:2)		chebi:26208	chebi:59202	chebi:53339	chebi:15904		cas	26764-25-0;	;pmid	6794350;	;formula	C18H32O2
chebi:74240				phosphatidylinositol 38:4(1-)		C47H82O13P	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	PI(38:4)	PI 38:4	phosphatidylinositol(38:4)	phosphatidylinositol 38:4		chebi:57880		formula	C47H82O13P
chebi:36033				icosatetraenoic acid		C20:4	20:4	icosatetraenoic acid	eicosatetraenoic acids	icosatetraenoic acids	C20H32O2	304.46690	eicosatetraenoic acid	OC([*])=O		chebi:26208	chebi:53339	chebi:15904		pmid	23475189;	;formula	C20H32O2
chebi:42977		chebi:37616	chebi:42972		25-hydroxycholesterol		[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O	InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1	cholest-5-ene-3beta,25-diol	5-Cholestene-3beta,25-diol	402.65294	C27H46O2	INBGSXNNRGWLJU-ZHHJOTBYSA-N	Cholest-5-ene-3beta,25-diol	25-hydroxycholesterol	25-Hydroxycholesterol				cas	2140-46-7;	;kegg	C15519;	;formula	402.65294	C27H46O2;	;lipid_maps_instance	LMST01010018
chebi:105699				5-[(4-oxo-2,3-dihydro-1H-cyclopenta[c][1]benzopyran-7-yl)oxymethyl]-2-furancarboxylic acid		YDSZVOWSROECBP-UHFFFAOYSA-N	326.301	C18H14O6	InChI=1S/C18H14O6/c19-17(20)15-7-5-11(23-15)9-22-10-4-6-13-12-2-1-3-14(12)18(21)24-16(13)8-10/h4-8H,1-3,9H2,(H,19,20)	C1CC2=C(C1)C(=O)OC3=C2C=CC(=C3)OCC4=CC=C(O4)C(=O)O				lincs	LSM-17061;	;formula	C18H14O6
chebi:28423		chebi:1234	chebi:19730		6-methoxy-2-octaprenyl-1,4-benzoquinone		InChI=1S/C47H70O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+	COC1=CC(=O)C=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O	2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione	2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]-1,4-benzoquinone	C47H70O3	AFTBILPWMUSGIN-MYCGWMCTSA-N	683.05690	2-Octaprenyl-6-methoxy-1,4-benzoquinone		chebi:132124	chebi:35795		kegg	C05813;	;pmid	4572721;	;formula	C47H70O3
chebi:84037				ravidomycin		(1xi)-4-O-acetyl-1,5-anhydro-3,6-dideoxy-3-(dimethylamino)-1-(1-hydroxy-10,12-dimethoxy-6-oxo-8-vinyl-6H-dibenzo[c,h]chromen-4-yl)-D-galactitol	COc1cc(C=C)cc2c1c1cc(OC)c3c(O)ccc(C4O[C@H](C)[C@H](OC(C)=O)[C@@H]([C@H]4O)N(C)C)c3c1oc2=O	AY 25545	C31H33NO9	563.59500	GHLIFBNIGXVDHM-VQXSZRIGSA-N	InChI=1S/C31H33NO9/c1-8-16-11-19-23(21(12-16)37-6)18-13-22(38-7)25-20(34)10-9-17(24(25)29(18)41-31(19)36)30-27(35)26(32(4)5)28(14(2)39-30)40-15(3)33/h8-14,26-28,30,34-35H,1H2,2-7H3/t14-,26-,27-,28+,30?/m1/s1		chebi:35618	chebi:32876	chebi:47622		cas	74622-75-6;	;patent	US4375463	US4230692	EP0010964;	;reaxys	24732621;	;formula	C31H33NO9;	;pmid	6853365	20140934	3729344	6421790
chebi:17456		chebi:42239	chebi:14184	chebi:4662	chebi:23851		dithioerythritol		(2R,3S)-1,4-dimercaptobutane-2,3-diol	(2R*,3S*)-1,4-dimercapto-2,3-butanediol	Dithioerythritol	154.25300	DTE	1,4-dithioerythritol	VHJLVAABSRFDPM-ZXZARUISSA-N	O[C@@H](CS)[C@H](O)CS	(2R,3S)-1,4-disulfanylbutane-2,3-diol	C4H10O2S2	InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+	erythro-1,4-Dimercapto-2,3-butanediol		chebi:25189		wikipedia	Dithioerythritol;	;beilstein	1719756;	;pdbechem	DTU;	;kegg	C00950;	;gmelin	863505;	;formula	C4H10O2S2;	;cas	6892-68-8;	;drugbank	DB01692;	;pmid	14192894	22684514	16901854	23402788	22845804;	;reaxys	1719756
chebi:20287				4-(3-aminopropyl)aminobutyraldehyde		4-(3-aminopropyl)aminobutyraldehyde		chebi:22497		
chebi:76644				(3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoyl-CoA		(3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoyl-coenzyme A	(R)-3-hydroxy-(9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA	C45H72N7O18P3S	DRQAURCKCKDINZ-KPYXOPPTSA-N	1124.07600	InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,31-34,38-40,44,53,56-57H,4,7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b6-5-,9-8-,12-11-,15-14-,18-17-/t33-,34-,38-,39-,40+,44-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-9,12,15,18,21-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(R)-3-hydroxy-(9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-coenzyme A		chebi:61910	chebi:20060	chebi:15456	chebi:51006		formula	C45H72N7O18P3S
chebi:82169				Flubenzimine		InChI=1S/C17H10F6N4S/c18-16(19,20)25-14-13(24-11-7-3-1-4-8-11)27(12-9-5-2-6-10-12)15(28-14)26-17(21,22)23/h1-10H/b24-13+,25-14-,26-15-	FC(F)(F)\\N=C1/SC(=N/C(F)(F)F)\\C(N1c1ccccc1)=N/c1ccccc1	KVKHBPGBGOVMBN-PWLVHAGJSA-N	416.34400	C17H10F6N4S				cas	37893-02-0;	;kegg	C19041;	;formula	C17H10F6N4S
chebi:104848				N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		596.759	DXYWKCBATINIRK-DNHJLFCISA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	C33H48N4O6	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24-,25-,30+/m0/s1		chebi:24995		lincs	LSM-16211;	;formula	C33H48N4O6
chebi:104509				1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C27H39N5O4/c1-6-12-29-27(34)30-21-10-11-24-23(14-21)26(33)31(4)17-25(35-5)19(2)15-32(20(3)18-36-24)16-22-9-7-8-13-28-22/h7-11,13-14,19-20,25H,6,12,15-18H2,1-5H3,(H2,29,30,34)/t19-,20+,25-/m0/s1	FHXMSJACTAYBFY-DFIYOIEZSA-N	C27H39N5O4	497.631	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C		chebi:24995		lincs	LSM-15873;	;formula	C27H39N5O4
chebi:88181				nuclear fast red(1-)		nuclear fast red anion	C14H8NO7S	334.282	InChI=1S/C14H9NO7S/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16/h1-4,18-19H,15H2,(H,20,21,22)/p-1	C1=CC=CC2=C1C(C3=C(C2=O)C(=C(C(=C3N)O)S([O-])(=O)=O)O)=O	4-amino-1,3-dihydroxy-9,10-anthraquinone-2-sulfonate	AMXZGMCPHWGQGT-UHFFFAOYSA-M	4-amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate		chebi:33554		formula	C14H8NO7S
chebi:38076				(1,4,8,11-tetraazacyclotetradecane)nickel(2+)		(1,4,8,11-tetraazacyclotetradecane-kappa(4)N)nickel(2+)	(1,4,8,11-tetraazacyclotetradecane-kappa(4)N)nickel(II)	259.01792	InChI=1S/C10H24N4.Ni/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;/h11-14H,1-10H2;/q;+2	[Ni(cyclam)](2+)	NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE)	[Ni++].C1CNCCNCCCNCCNC1	C10H24N4Ni	QXILFUTWEUDEBZ-UHFFFAOYSA-N				pdbechem	MM6;	;gmelin	51594	54841	331998;	;formula	C10H24N4Ni
chebi:77172				3-oxotetradecanedioyl-CoA		InChI=1S/C35H58N7O20P3S/c1-35(2,30(49)33(50)38-14-13-24(44)37-15-16-66-26(47)17-22(43)11-9-7-5-3-4-6-8-10-12-25(45)46)19-59-65(56,57)62-64(54,55)58-18-23-29(61-63(51,52)53)28(48)34(60-23)42-21-41-27-31(36)39-20-40-32(27)42/h20-21,23,28-30,34,48-49H,3-19H2,1-2H3,(H,37,44)(H,38,50)(H,45,46)(H,54,55)(H,56,57)(H2,36,39,40)(H2,51,52,53)/t23-,28-,29-,30+,34-/m1/s1	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCC(O)=O	3-ketotetradecanedioyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[13-carboxy-3-oxotridecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	BBFDWYFIECYVAX-XIOMLZLPSA-N	3-ketotetradecanedioyl-CoA	3-oxotetradecanedioyl-coenzyme A	1021.85600	C35H58N7O20P3S		chebi:17984		formula	C35H58N7O20P3S
chebi:65999				halosterol B		C29H48O2	(3beta,22R)-stigmasta-4,6-diene-3,22-diol	428.69020	[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)C[C@@H](CC)C(C)C	InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h8-9,17-20,22-27,30-31H,7,10-16H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27+,28-,29+/m0/s1	CEUDUKDULPDRSW-JDVKSECFSA-N	(22R,24R)-24-ethyl-cholest-4,6-diene-3beta,22-diol		chebi:36836		reaxys	10396293;	;formula	C29H48O2;	;pmid	16651755
chebi:68767				chaetoglocin B		C11H14O5	COc1cc(=O)oc(\\C(CO)=C/C)c1CO	226.22590	6-[(2Z)-1-hydroxybut-2-en-2-yl]-5-(hydroxymethyl)-4-methoxy-2H-pyran-2-one	InChI=1S/C11H14O5/c1-3-7(5-12)11-8(6-13)9(15-2)4-10(14)16-11/h3-4,12-13H,5-6H2,1-2H3/b7-3-	DGBMMVBFYMZWHX-CLTKARDFSA-N		chebi:75885		pmid	20814854;	;formula	C11H14O5;	;reaxys	22515442
chebi:77583				(2S)-2-acetamido-4-aminobutanoic acid		(2S)-2-acetamido-4-aminobutyric acid	InChI=1S/C6H12N2O3/c1-4(9)8-5(2-3-7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1	CC(=O)N[C@@H](CCN)C(O)=O	(2S)-2-acetamido-4-aminobutanoic acid	SUUKRBBXVBJLSS-YFKPBYRVSA-N	N(2)-acetyl-L-2,4-diaminobutanoic acid	C6H12N2O3	160.17110		chebi:21545		formula	C6H12N2O3
chebi:113370				(8S,9R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C23H41N5O3	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3CCCCC3)N=N2)[C@@H](C)CO	ZIMKOTFORJXDIC-IPJJNNNSSA-N	InChI=1S/C23H41N5O3/c1-18-12-28(19(2)16-29)23(30)10-7-11-27-14-21(24-25-27)17-31-22(18)15-26(3)13-20-8-5-4-6-9-20/h14,18-20,22,29H,4-13,15-17H2,1-3H3/t18-,19-,22-/m0/s1	435.604		chebi:24995		lincs	LSM-24781;	;formula	C23H41N5O3
chebi:112242				4-[oxo-(pyridin-4-ylamino)methyl]-1H-imidazole-5-carboxylic acid ethyl ester		InChI=1S/C12H12N4O3/c1-2-19-12(18)10-9(14-7-15-10)11(17)16-8-3-5-13-6-4-8/h3-7H,2H2,1H3,(H,14,15)(H,13,16,17)	LWPBFRIHRVOUNK-UHFFFAOYSA-N	C12H12N4O3	260.249	CCOC(=O)C1=C(N=CN1)C(=O)NC2=CC=NC=C2				lincs	LSM-23654;	;formula	C12H12N4O3
chebi:124365				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		C23H28N2O7S	476.545	C1C[C@H]([C@@H](O[C@@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	PWRMKQUARCEQEU-JQVVWYNYSA-N	InChI=1S/C23H28N2O7S/c26-13-22-19(25-23(27)17-6-9-20-21(12-17)31-15-30-20)8-7-18(32-22)10-11-24-33(28,29)14-16-4-2-1-3-5-16/h1-6,9,12,18-19,22,24,26H,7-8,10-11,13-15H2,(H,25,27)/t18-,19+,22-/m0/s1				lincs	LSM-35807;	;formula	C23H28N2O7S
chebi:9122				sertindole		C24H26ClFN4O	InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)	sertindol	Serdolect	Sertindole	GZKLJWGUPQBVJQ-UHFFFAOYSA-N	SerLect	sertindole	1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl]piperidin-1-yl}ethyl)imidazolidin-2-one	1-[2-[4-[5-chloro-1-(4-fluorophenyl)-indol-3-yl]-1-piperidyl]ethyl]imidazolidin-2-one	440.94100	Fc1ccc(cc1)-n1cc(C2CCN(CC2)CCN2CCNC2=O)c2cc(Cl)ccc12	Serlect	sertindolum				wikipedia	Sertindole;	;cas	106516-24-9;	;lincs	LSM-5765;	;kegg	D00561	C07567;	;hmdb	HMDB15618;	;formula	C24H26ClFN4O;	;beilstein	5364890;	;drugbank	DB06144;	;pmid	23432404	21080854	15989577	18484920	9694935	16529528	15461313	16317317;	;reaxys	5364890
chebi:32046				Premithramycin A1		InChI=1S/C27H28O12/c1-9(28)18-23(34)24(37-3)14-6-12-4-11-5-13(29)7-15(30)19(11)22(33)20(12)26(36)27(14,25(18)35)39-17-8-16(31)21(32)10(2)38-17/h4-5,7,10,14,16-17,21,24,29-34H,6,8H2,1-3H3/t10-,14+,16-,17+,21-,24+,27-/m1/s1	544.505	RPAFQXAVFGSQFL-NYJNVLOGSA-N	CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1O	Premithramycin A1	C27H28O12				kegg	C12384;	;formula	C27H28O12
chebi:112941				N'-(4-oxo-2-thiazolyl)benzohydrazide		InChI=1S/C10H9N3O2S/c14-8-6-16-10(11-8)13-12-9(15)7-4-2-1-3-5-7/h1-5H,6H2,(H,12,15)(H,11,13,14)	VDINZYAYFSSBNF-UHFFFAOYSA-N	C1C(=O)N=C(S1)NNC(=O)C2=CC=CC=C2	235.264	C10H9N3O2S		chebi:22723		lincs	LSM-24351;	;formula	C10H9N3O2S
chebi:73465				Glu-Asp-Gln-Gln		518.47510	InChI=1S/C19H30N6O11/c20-8(1-6-14(28)29)16(32)25-11(7-15(30)31)18(34)23-9(2-4-12(21)26)17(33)24-10(19(35)36)3-5-13(22)27/h8-11H,1-7,20H2,(H2,21,26)(H2,22,27)(H,23,34)(H,24,33)(H,25,32)(H,28,29)(H,30,31)(H,35,36)/t8-,9-,10-,11-/m0/s1	C19H30N6O11	E-D-Q-Q	EDQQ	N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O	MNYNINSTBAKKFY-NAKRPEOUSA-N	L-Glu-L-Asp-L-Gln-L-Gln	L-alpha-glutamyl-L-alpha-aspartyl-L-glutaminyl-L-glutamine		chebi:48030		formula	C19H30N6O11
chebi:91827				1-[2-[[2-(methylamino)-1-oxopropyl]amino]-1-oxobutyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-pyrrolidinecarboxamide		414.542	MKYMABNRXZRAIU-UHFFFAOYSA-N	CCC(C(=O)N1CCCC1C(=O)NC2CCCC3=CC=CC=C23)NC(=O)C(C)NC	C23H34N4O3	InChI=1S/C23H34N4O3/c1-4-18(25-21(28)15(2)24-3)23(30)27-14-8-13-20(27)22(29)26-19-12-7-10-16-9-5-6-11-17(16)19/h5-6,9,11,15,18-20,24H,4,7-8,10,12-14H2,1-3H3,(H,25,28)(H,26,29)		chebi:16670		lincs	LSM-1742;	;formula	C23H34N4O3
chebi:34891				3-(5-nitro-2-furyl)acrylamide		C7H6N2O4	Z-Furan	Nitrofurylacrylamide	182.134	NC(=O)\\C=C\\c1ccc(o1)[N+]([O-])=O	InChI=1S/C7H6N2O4/c8-6(10)3-1-5-2-4-7(13-5)9(11)12/h1-4H,(H2,8,10)/b3-1+	IZFMIIGMIPRYKL-HNQUOIGGSA-N		chebi:22216		cas	710-25-8;	;kegg	C14306;	;formula	C7H6N2O4
chebi:63886				Reactive red 120		4,4'-{1,4-phenylenebis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]}bis{5-hydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid}	C44H30Cl2N14O20S6	Reactive red 120 dye	Oc1c(N=Nc2ccccc2S(O)(=O)=O)c(cc2cc(cc(Nc3nc(Cl)nc(Nc4ccc(Nc5nc(Cl)nc(Nc6cc(cc7cc(c(N=Nc8ccccc8S(O)(=O)=O)c(O)c67)S(O)(=O)=O)S(O)(=O)=O)n5)cc4)n3)c12)S(O)(=O)=O)S(O)(=O)=O	InChI=1S/C44H30Cl2N14O20S6/c45-39-51-41(55-43(53-39)49-27-17-23(81(63,64)65)13-19-15-31(85(75,76)77)35(37(61)33(19)27)59-57-25-5-1-3-7-29(25)83(69,70)71)47-21-9-11-22(12-10-21)48-42-52-40(46)54-44(56-42)50-28-18-24(82(66,67)68)14-20-16-32(86(78,79)80)36(38(62)34(20)28)60-58-26-6-2-4-8-30(26)84(72,73)74/h1-18,61-62H,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,47,49,51,53,55)(H2,48,50,52,54,56)	OVSNDJXCFPSPDZ-UHFFFAOYSA-N	1338.08700		chebi:36336		cas	61951-82-4;	;reaxys	8185383;	;formula	C44H30Cl2N14O20S6;	;pmid	11469862
chebi:88400				DG(18:1(11Z)/20:2(11Z,14Z)/0:0)		DG(18:1n7/20:2n6)	Diacylglycerol	Diglyceride	InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,39,42H,3-10,12,15,18,20-38H2,1-2H3/b13-11-,16-14-,19-17-/t39-/m0/s1	C41H74O5	DG(18:1w7/20:2w6)	1-Vaccenoyl-2-eicosadienoyl-sn-glycerol	Diacylglycerol(18:1/20:2)	647.025	DAG(18:1w7/20:2w6)	DAG(18:1/20:2)	(2S)-1-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (11Z,14Z)-icosa-11,14-dienoate	OIXPTJDLWKBDKU-UEUWINCVSA-N	Diacylglycerol(18:1n7/20:2n6)	Diacylglycerol(18:1w7/20:2w6)	DAG(18:1n7/20:2n6)	Diacylglycerol(38:3)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	DAG(38:3)	DG(18:1/20:2)	DG(38:3)		chebi:18035		hmdb	HMDB07196;	;pmid	20671299;	;formula	C41H74O5
chebi:58956				branched-chain saturated fatty acid anion		branched-chain saturated fatty acid anions		chebi:58955	chebi:58953		
chebi:111758				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		InChI=1S/C28H31Cl2N5O4/c1-17-13-35(18(2)16-36)28(38)20-5-4-6-23(33-27(37)24-12-31-9-10-32-24)26(20)39-25(17)15-34(3)14-19-7-8-21(29)22(30)11-19/h4-12,17-18,25,36H,13-16H2,1-3H3,(H,33,37)/t17-,18+,25-/m1/s1	C28H31Cl2N5O4	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	572.484	KGMOSJADCSKDLW-FUMQJTLXSA-N		chebi:37622		lincs	LSM-23172;	;formula	C28H31Cl2N5O4
chebi:119853				N3-(2,3-dimethylphenyl)-N1-(2-methoxyphenyl)piperidine-1,3-dicarboxamide		InChI=1S/C22H27N3O3/c1-15-8-6-11-18(16(15)2)23-21(26)17-9-7-13-25(14-17)22(27)24-19-10-4-5-12-20(19)28-3/h4-6,8,10-12,17H,7,9,13-14H2,1-3H3,(H,23,26)(H,24,27)	CC1=C(C(=CC=C1)NC(=O)C2CCCN(C2)C(=O)NC3=CC=CC=C3OC)C	C22H27N3O3	LMAQDESVPXCBAL-UHFFFAOYSA-N	381.469				lincs	LSM-31297;	;formula	C22H27N3O3
chebi:115730				3-chloro-N-(5-chloro-2-pyridinyl)-4-ethoxybenzamide		C14H12Cl2N2O2	InChI=1S/C14H12Cl2N2O2/c1-2-20-12-5-3-9(7-11(12)16)14(19)18-13-6-4-10(15)8-17-13/h3-8H,2H2,1H3,(H,17,18,19)	RBIAGCKCFJYTQH-UHFFFAOYSA-N	CCOC1=C(C=C(C=C1)C(=O)NC2=NC=C(C=C2)Cl)Cl	311.164				lincs	LSM-27187;	;formula	C14H12Cl2N2O2
chebi:16724		chebi:20401	chebi:12006		4-hydroxybutyrate		GHB	InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1	OCCCC([O-])=O	gamma-hydroxybutyrate	C4H7O3	4-hydroxybutanoate	SJZRECIVHVDYJC-UHFFFAOYSA-M	103.09658		chebi:36059		um-bbd_compid	c0022;	;kegg	C00989;	;formula	C4H7O3;	;gmelin	1524032;	;beilstein	3903887;	;drugbank	DB01440
chebi:89777				TG(16:0/16:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso6]		BURBQZUNMNAKMA-UQVRGOOMSA-N	C55H96O6	Triacylglycerol	TG(52:5)	Tracylglycerol(16:0/16:1/20:4)	TG(16:0/16:1n7/20:4n6)	1-Palmitoyl-2-palmitoleoyl-3-arachidonoyl-glycerol	TAG(16:0/16:1/20:4)	853.349	InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h16,19,21,24-26,28,31,36,39,52H,4-15,17-18,20,22-23,27,29-30,32-35,37-38,40-51H2,1-3H3/b19-16-,24-21-,26-25-,31-28-,39-36-/t52-/m1/s1	O(C(=O)CCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\\CCCCCC)COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC	TG(16:0/16:1w7/20:4w6)	Tracylglycerol(52:5)	TG(16:0/16:1/20:4)	TAG(16:0/16:1n7/20:4n6)	Tracylglycerol(16:0/16:1w7/20:4w6)	TAG(16:0/16:1w7/20:4w6)	Tracylglycerol(16:0/16:1n7/20:4n6)	TAG(52:5)	(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	Triglyceride		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05380;	;metacyc	Triacylglycerols;	;formula	C55H96O6;	;pmid	20671299
chebi:65496				6,6'-bieckol		Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4c(Oc23)c(O)cc(O)c4-c2c(O)cc(O)c3Oc4c(Oc5cc(O)cc(O)c5)c(O)cc(O)c4Oc23)c1	4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,7,9-tetrahydroxyoxanthren-1-yl]oxanthrene-1,3,6,8-tetrol	C36H22O18	6,6'-bis(3,5-dihydroxyphenoxy)-(1,1'-bidibenzo[b,e][1,4]dioxin)-2,2',4,4',7,7',9,9'-octol	6,6'-bis(3,5-dihydroxyphenoxy)-1,1'-bioxanthrene-2,2',4,4',7,7',9,9'-octol	742.54910	HBJNTPFHQKXWOY-UHFFFAOYSA-N	InChI=1S/C36H22O18/c37-11-1-12(38)4-15(3-11)49-29-21(45)9-23(47)31-35(29)53-27-19(43)7-17(41)25(33(27)51-31)26-18(42)8-20(44)28-34(26)52-32-24(48)10-22(46)30(36(32)54-28)50-16-5-13(39)2-14(40)6-16/h1-10,37-48H		chebi:35618		cas	88095-81-2;	;reaxys	5713463;	;formula	C36H22O18;	;pmid	20132738	22259673	19201199	22289571	18693022
chebi:50004				cis-stilbene oxide		InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14+	cis-alpha,alpha'-epoxybibenzyl	cis-stilbene oxide	O1[C@@H]([C@@H]1c1ccccc1)c1ccccc1	196.24448	ARCJQKUWGAZPFX-OKILXGFUSA-N	(2R,3S)-2,3-diphenyloxirane	C14H12O		chebi:50006		cas	1689-71-0;	;beilstein	82737;	;kegg	C16014;	;formula	C14H12O
chebi:122400				N-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-4-chlorobenzenesulfonamide		C1C[C@H]([C@@H](O[C@@H]1CCN)CO)NS(=O)(=O)C2=CC=C(C=C2)Cl	C14H21ClN2O4S	KZMUEAIOUSMXHL-YUTCNCBUSA-N	348.847	InChI=1S/C14H21ClN2O4S/c15-10-1-4-12(5-2-10)22(19,20)17-13-6-3-11(7-8-16)21-14(13)9-18/h1-2,4-5,11,13-14,17-18H,3,6-9,16H2/t11-,13+,14-/m0/s1				lincs	LSM-33843;	;formula	C14H21ClN2O4S
chebi:52086				glyceollin III		C20H18O5	MIYTVBARXCVVHZ-RYGJVYDSSA-N	InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1	338.35390	[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc3O[C@@H](Cc3cc21)C(C)=C	glyceollin III	(2S,6aS,11aS)-2-(prop-1-en-2-yl)-1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene-6a,9(11aH)-diol				wikipedia	Glyceollin_III;	;kegg	C15511;	;formula	C20H18O5;	;cas	61080-23-7;	;patent	WO2012006750;	;reaxys	1268819;	;knapsack	C00009685
chebi:124262				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		395.452	OQCXBRWJDZLXCP-KCUHQSDYSA-N	C22H25N3O4	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3	InChI=1S/C22H25N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-11,13,15,18-20,26H,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18-,19+,20+/m0/s1		chebi:25529		lincs	LSM-35704;	;formula	C22H25N3O4
chebi:86701				lignin cw compound-193		914.3208441280001	C45H54O20	CC(=O)OC/C=C/C1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(COC(C)=O)C(C3=CC(=C(C(=C3)OC)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O)OC	GRQNDORNUHQEBV-BUHFOSPRSA-N	InChI=1S/C45H54O20/c1-24(46)58-15-13-14-30-16-33(52-7)44(34(17-30)53-8)64-39(22-59-25(2)47)42(62-28(5)50)32-20-37(56-11)45(38(21-32)57-12)65-40(23-60-26(3)48)41(61-27(4)49)31-18-35(54-9)43(63-29(6)51)36(19-31)55-10/h13-14,16-21,39-42H,15,22-23H2,1-12H3/b14-13+				formula	C45H54O20
chebi:31088				2-Pyrroline-2-carboxyl-[pcp]		2-Pyrroline-2-carboxyl-[pcp]	[*]SC(=O)C1=CCCN1	C5H6NOSR				kegg	C12482;	;formula	C5H6NOSR
chebi:68807				chaetoglobosin D		(3S,3aR,4S,6S,6aR,7E,10S,11E,13R,15E,17aR)-6,13-dihydroxy-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-5-methylidene-2,3,3a,4,5,6,6a,9,10,13-decahydro-1H-cyclotrideca[d]isoindole-1,14,17-trione	FTBNYQWFSWKCKW-WHHLLCSSSA-N	C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\\C=C\\C[C@H](C)\\C=C(C)\\[C@@H](O)C(=O)\\C=C\\C2=O)[C@H](O)C1=C	C32H36N2O5	528.63860	InChI=1S/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-14,16-17,19,23,25,28-30,33,37-38H,4,8,15H2,1-3H3,(H,34,39)/b10-7+,13-12+,18-14+/t17-,19+,23-,25-,28-,29+,30+,32+/m0/s1				cas	55945-73-8;	;chemspider	4944492;	;reaxys	5786695;	;formula	C32H36N2O5;	;pmid	7116505
chebi:84968				1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate)(3-)		(2R)-2,3-bis(hexadecanoyloxy)propyl (1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonatooxy)cyclohexyl phosphate	C41H77O16P2	887.98960	1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate)	InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/p-3/t33-,36-,37-,38-,39-,40+,41-/m1/s1	SZPQTEWIRPXBTC-LNNNXZRXSA-K	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate)(3-)		chebi:57795		reaxys	9542405;	;formula	C41H77O16P2
chebi:132908				5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid		18(R)-hydroxy-5(S)-HpEPE	350.450	5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-eicosapentaenoic acid	(5S,6E,8Z,11Z,14Z,16E,18R)-5-hydroperoxy-18-hydroxyicosa-6,8,11,14,16-pentaenoic acid	[C@H](CCCC(O)=O)(/C=C/C=C\\C/C=C\\C\\C=C/C=C/[C@@H](CC)O)OO	(5S)-hydroperoxy-(18R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid	5(S)-Hp-18(R)-HEPE	InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1	(5S)-hydroperoxy-(18R)-hydroxy-(6E,8Z,11Z,14Z,16E)-eicosapentaenoic acid	C20H30O5	JIOJPWROWDJRKM-NNQKPOSRSA-N		chebi:64009	chebi:15904	chebi:24654	chebi:26208	chebi:23899		reaxys	14535272;	;formula	C20H30O5;	;pmid	21206090
chebi:80046				Myxochromide S3		C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C(=O)N(C)[C@H]1[C@@H](C)OC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O	OPTHDMYHZAOJMC-GHQGPCFMSA-N	InChI=1S/C40H56N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(48)46(7)35-30(6)54-40(53)31(24-25-33(41)47)44-37(50)29(5)42-36(49)28(4)43-38(51)32(26-27(2)3)45-39(35)52/h8-23,27-32,35H,24-26H2,1-7H3,(H2,41,47)(H,42,49)(H,43,51)(H,44,50)(H,45,52)/b9-8+,11-10+,13-12+,15-14+,17-16+,19-18+,21-20+,23-22+/t28-,29-,30+,31-,32-,35-/m0/s1	C40H56N6O8	748.90800		chebi:35213		kegg	C15716;	;formula	C40H56N6O8
chebi:34971				Sch 59884		866.848	InChI=1S/C41H49F2N8O9P/c1-3-38(29(2)60-39(52)5-4-20-59-61(54,55)56)51-40(53)50(28-46-51)34-9-7-32(8-10-34)47-16-18-48(19-17-47)33-11-13-35(14-12-33)57-23-30-22-41(58-24-30,25-49-27-44-26-45-49)36-15-6-31(42)21-37(36)43/h6-15,21,26-30,38H,3-5,16-20,22-25H2,1-2H3,(H2,54,55,56)/t29-,30+,38-,41-/m0/s1	NLHJBJQMMYCBTA-IGIZVOCXSA-N	Sch 59884	CC[C@@H]([C@H](C)OC(=O)CCCOP(O)(O)=O)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@@H]3CO[C@](Cn4cncn4)(C3)c3ccc(F)cc3F)cc2)c1=O	C41H49F2N8O9P				cas	200346-83-4;	;kegg	C14816;	;formula	C41H49F2N8O9P
chebi:59030				oleandrin		Oleandrina	(3beta,5beta,16beta)-16-acetoxy-3-[(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1	Neriolin	Neriostene	C32H48O9	InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1	Folinerin	JLPDBLFIVFSOCC-XYXFTTADSA-N	576.71810	Foliandrin		chebi:38092		wikipedia	Oleandrin;	;cas	465-16-7;	;pmid	24431454	26444270	10438974	24375780	24172227	23073998;	;formula	C32H48O9;	;reaxys	101529
chebi:67938				3-O-methylquercetin 7-O-beta-glucopyranosyl-4'-O-beta-D-glucopyranoside		XEHNPVYZNPRTMA-GZKNRDGBSA-N	640.54350	4-[7-(beta-D-glucopyranosyloxy)-5-hydroxy-3-methoxy-4-oxo-4H-chromen-2-yl]-2-hydroxyphenyl beta-D-glucopyranoside	InChI=1S/C28H32O17/c1-40-26-20(35)17-12(32)5-10(41-27-23(38)21(36)18(33)15(7-29)44-27)6-14(17)42-25(26)9-2-3-13(11(31)4-9)43-28-24(39)22(37)19(34)16(8-30)45-28/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28-/m1/s1	C28H32O17	COc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1		chebi:25401	chebi:22798		pmid	21401115;	;formula	C28H32O17;	;reaxys	21523324
chebi:121880				4-[[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]thio]-1-methyl-2-quinolinone		KPDYIDKQARTZQA-UHFFFAOYSA-N	InChI=1S/C18H23N3O2S/c1-3-20-8-10-21(11-9-20)18(23)13-24-16-12-17(22)19(2)15-7-5-4-6-14(15)16/h4-7,12H,3,8-11,13H2,1-2H3	C18H23N3O2S	CCN1CCN(CC1)C(=O)CSC2=CC(=O)N(C3=CC=CC=C32)C	345.461				lincs	LSM-33323;	;formula	C18H23N3O2S
chebi:65527				bruceanol E		methyl (1beta,11beta,12alpha,15beta)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicrasan-21-oate	550.59470	C28H38O11	InChI=1S/C28H38O11/c1-11(2)12(3)8-17(30)39-19-21-27-10-37-28(21,25(35)36-6)23(33)18(31)20(27)26(5)14(9-16(27)38-24(19)34)13(4)7-15(29)22(26)32/h8,11,13-14,16,18-23,31-33H,7,9-10H2,1-6H3/b12-8+/t13-,14+,16-,18-,19-,20-,21-,22-,23+,26+,27-,28+/m1/s1	COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)\\C=C(/C)C(C)C)C(=O)O[C@@H]3C[C@H]1[C@H](C)CC(=O)[C@@H](O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	SXRILXHNZYONKW-XZXXSJTKSA-N		chebi:51702	chebi:25248	chebi:18946	chebi:37407		cas	152645-85-7;	;pmid	8133299;	;formula	C28H38O11
chebi:20697				6-amino-1,2-dihydroxynaphthalene		175.18400	2-amino-5,6-naphthalenediol	InChI=1S/C10H9NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10(8)13/h1-5,12-13H,11H2	YFHXZMIBCZEDPJ-UHFFFAOYSA-N	6-aminonaphthalene-1,2-diol	Nc1ccc2c(O)c(O)ccc2c1	C10H9NO2				um-bbd_compid	c0757;	;reaxys	3089947;	;formula	C10H9NO2
chebi:39056				nitrilotriacetate(2-)		C6H7NO6	Hnta(2-)	hydrogen 2,2',2''-nitrilotriacetate		chebi:36300		formula	C6H7NO6
chebi:53301				poly(N-n-propylacrylamide) macromolecule		poly(N-n-propylacrylamide)	(C6H11NO)n	PNNPAM	poly[1-(propylcarbamoyl)ethylene]				beilstein	11263577	11263576;	;formula	(C6H11NO)n
chebi:9143				silychristin		(2R,3R)-3,5,7-trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-4H-chromen-4-one	482.43620	BMLIIPOXVWESJG-LMBCONBSSA-N	InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1	silicristine	silicristina	silicristinum	[H][C@@]1(Oc2cc(O)cc(O)c2C(=O)[C@@H]1O)c1cc(O)c2O[C@]([H])([C@H](CO)c2c1)c1ccc(O)c(OC)c1	C25H22O10	Silychristin		chebi:35618		kegg	C08717;	;formula	C25H22O10;	;cas	33889-69-9;	;pmid	118048	23401473	118049	16956731	11933142;	;knapsack	C00001004;	;reaxys	6080819
chebi:131973				(1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylate		270.241	InChI=1S/C14H12N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-5,8,12,15H,6H2,(H,17,18)(H,19,20)/p-2/t8-,12+/m1/s1	CUYPWOPOBAHCCE-PELKAZGASA-L	C14H10N2O4	(1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylate	C1=CC=C(C2=C1N[C@]3([C@@H](C=CCC3=N2)C(=O)[O-])[H])C(=O)[O-]		chebi:28965		metacyc	CPD-19103;	;formula	C14H10N2O4;	;pmid	23897464
chebi:88539				Pyridinoline		428.438	InChI=1S/C18H28N4O8/c19-12(16(25)26)3-1-9-6-22(7-10(23)2-4-13(20)17(27)28)8-15(24)11(9)5-14(21)18(29)30/h6,8,10,12-14,23H,1-5,7,19-21H2,(H3-,24,25,26,27,28,29,30)/t10-,12+,13+,14+/m1/s1	Hydroxylysylpyridinoline	O[C@@H](C[N+]=1C=C(C(C[C@H](N)C(O)=O)=C(O)C1)CC[C@H](N)C(O)=O)CC[C@H](N)C([O-])=O	4-((2S)-2-Amino-2-carboxyethyl)-1-((2R,5S)-5-amino-5-carboxy-2-hydroxypentyl)-3-((3S)-3-amino-3-carboxypropyl)-5-hydroxy-Pyridinium inner salt	LCYXYLLJXMAEMT-SAXRGWBVSA-N	4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxypropyl]-1-[(2R,5S)-5-amino-5-carboxylato-2-hydroxypentyl]-5-hydroxypyridin-1-ium	1-(2S)-(+)-Pyridinoline	(+)-pyridinoline	C18H28N4O8				cas	63800-01-1;	;hmdb	HMDB00851;	;pmid	15955452	11869072	7510346	12600412	12372096	15978265	9766899	15338487	12814623	8268758	10220833	9316552	641035	10066644	8185700	6879435	10441478	11678886	10505220;	;formula	C18H28N4O8
chebi:78582				aflatoxin Q1		InChI=1S/C17H12O7/c1-21-9-5-10-11(6-2-3-22-17(6)23-10)15-14(9)12-7(18)4-8(19)13(12)16(20)24-15/h2-3,5-7,17-18H,4H2,1H3/t6-,7-,17+/m0/s1	AFQ1	GYNOTJLCULOEIM-XKRJZGAWSA-N	COc1cc2O[C@H]3OC=C[C@H]3c2c2oc(=O)c3C(=O)C[C@H](O)c3c12	(3S,6aR,9aS)-3-hydroxy-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione	C17H12O7	328.27300		chebi:76224	chebi:35618		kegg	C19585;	;hmdb	HMDB30753;	;formula	C17H12O7;	;cas	52819-96-2;	;pmid	3116726	6712219	3141079	6766512	1185319	3099349	9385444	7987484	4081304	6622820	1643250;	;knapsack	C00023624;	;reaxys	8866397
chebi:98104				(2R,3R,3aS,9bS)-N-cyclobutyl-1-[2-(dimethylamino)acetyl]-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		464.558	InChI=1S/C26H32N4O4/c1-28(2)14-22(32)30-23-19(20(15-31)24(30)25(33)27-17-9-6-10-17)13-29-21(23)12-11-18(26(29)34)16-7-4-3-5-8-16/h3-5,7-8,11-12,17,19-20,23-24,31H,6,9-10,13-15H2,1-2H3,(H,27,33)/t19-,20-,23+,24-/m1/s1	C26H32N4O4	CN(C)CC(=O)N1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC=CC=C4)[C@H]([C@@H]1C(=O)NC5CCC5)CO	LSXZROMFDROJOP-MYSJAJEPSA-N				lincs	LSM-9483;	;formula	C26H32N4O4
chebi:57984				GDP-L-fucose(2-)		C16H23N5O15P2	GDP-L-fucose	InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15?/m0/s1	587.32580	LQEBEXMHBLQMDB-QIXZNPMTSA-L	GDP-L-fucose dianion	C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O				reaxys	5371810;	;formula	C16H23N5O15P2
chebi:99714				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-[oxo(2-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		InChI=1S/C19H27N3O5/c1-2-20-18(24)9-14-6-7-16-17(27-14)12-26-11-13(23)10-22(16)19(25)15-5-3-4-8-21-15/h3-5,8,13-14,16-17,23H,2,6-7,9-12H2,1H3,(H,20,24)/t13-,14+,16+,17-/m0/s1	XTMFCURZJJHNFP-ABFRBSLYSA-N	377.436	CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2C(=O)C3=CC=CC=N3)O	C19H27N3O5		chebi:26420	chebi:33859		lincs	LSM-11093;	;formula	C19H27N3O5
chebi:83510				ethofumesate-2-keto		3,3-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-5-yl methanesulfonate	InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3	CC1(C)C(=O)Oc2ccc(OS(C)(=O)=O)cc12	CXWYCAYNZXSHTF-UHFFFAOYSA-N	C11H12O5S	256.27500		chebi:37581	chebi:25223		reaxys	1585374;	;formula	C11H12O5S
chebi:120088				2-[(2S,5S,6S)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(4-phenylphenyl)acetamide		VHAZZXZDVYBBQV-UMXIMWEHSA-N	InChI=1S/C27H27F2N3O4/c28-19-8-12-22(29)24(14-19)32-27(35)31-23-13-11-21(36-25(23)16-33)15-26(34)30-20-9-6-18(7-10-20)17-4-2-1-3-5-17/h1-10,12,14,21,23,25,33H,11,13,15-16H2,(H,30,34)(H2,31,32,35)/t21-,23-,25+/m0/s1	C27H27F2N3O4	C1C[C@@H]([C@H](O[C@@H]1CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3)CO)NC(=O)NC4=C(C=CC(=C4)F)F	495.519				lincs	LSM-31531;	;formula	C27H27F2N3O4
chebi:95061				N-[(1-methyl-4-piperidinyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-6-imidazo[1,2-b]pyridazinamine		C20H22F3N5O	InChI=1S/C20H22F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26)	CN1CCC(CC1)CNC2=NN3C(=NC=C3C4=CC(=CC=C4)OC(F)(F)F)C=C2	405.418	MHXGEROHKGDZGO-UHFFFAOYSA-N				lincs	LSM-6307;	;formula	C20H22F3N5O
chebi:67362				pisonin E		5-hydroxy-6,7-methylenedioxy-2-methylchromone	C11H8O5	9-hydroxy-6-methyl-8H-[1,3]dioxolo[4,5-g]chromen-8-one	KTEVFEONFQOVDW-UHFFFAOYSA-N	220.17820	Cc1cc(=O)c2c(O)c3OCOc3cc2o1	InChI=1S/C11H8O5/c1-5-2-6(12)9-7(16-5)3-8-11(10(9)13)15-4-14-8/h2-3,13H,4H2,1H3				reaxys	19400821;	;formula	C11H8O5;	;pmid	21542597
chebi:63830				(24S)-7alpha,12alpha,24-trihydroxy-5beta-cholestan-3-one		434.65170	(24S)-7alpha,12alpha,24-trihydroxy-5beta-cholestan-3-one	[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CC[C@H](O)C(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2	OESDJUYDQFBVDE-ZFUXDIRQSA-N	C27H46O4	5beta-cholestan-7alpha,12alpha,24(S)-triol-3-one	InChI=1S/C27H46O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-17,19-25,29-31H,6-14H2,1-5H3/t16-,17+,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1		chebi:48715		formula	C27H46O4
chebi:99810				(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyridinylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC=C4F)C(=O)NCC5=CC=CC=N5	InChI=1S/C32H33FN4O3S/c1-32(2,3)41(40)37-20-23-18-27(31(39)35-19-24-11-6-7-15-34-24)36-30(29(23)28(37)14-16-38)22-10-8-9-21(17-22)25-12-4-5-13-26(25)33/h4-13,15,17-18,28,38H,14,16,19-20H2,1-3H3,(H,35,39)/t28-,41-/m1/s1	572.695	C32H33FN4O3S	CHKDYTPBRLZLPJ-GIEABIOQSA-N				lincs	LSM-11189;	;formula	C32H33FN4O3S
chebi:4463				Dexamethasone acetate		Dexamethasone acetate anhydrous	InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O	C24H31FO6	434.499	AKUJBENLRBOFTD-RPRRAYFGSA-N				cas	1177-87-3;	;kegg	C08174	D07796;	;formula	C24H31FO6
chebi:9620				tolnaftate		2-Naphthyl N-methyl-N-(3-tolyl)thionocarbamate	O-2-Naphthyl m,N-dimethylthiocarbanilate	Methyl (3-methylphenyl)carbamothioic acid O-2-naphthalenyl ester	CN(C(=S)Oc1ccc2ccccc2c1)c1cccc(C)c1	tolnaftato	Tolnaphthate	307.40900	FUSNMLFNXJSCDI-UHFFFAOYSA-N	Tinactin	O-2-naphthyl methyl(3-methylphenyl)carbamothioate	C19H17NOS	tolnaftatum	N-methyl-N-(3-methylphenyl)-1-(naphthalen-2-yloxy)methanethioamide	Separin	InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3	tolnaftate	m,N-Dimethylthiocarbanilic acid O-2-naphthyl ester				wikipedia	Tolnaftate;	;lincs	LSM-5554;	;kegg	D00381;	;hmdb	HMDB05005;	;formula	C19H17NOS;	;patent	US2010035939	WO2010037089;	;cas	2398-96-1;	;drugbank	DB00525;	;pmid	3509341	20635527	24706116	5952516	2061794	5745067	22125963	5856396	5847820	20347664	697362	5319027	5705341	4568708	21565546;	;reaxys	2752620
chebi:6426				leupeptin		N-acetyl-L-leucyl-L-leucyl-L-argininal	InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16-,17-/m0/s1	N-acetyl-L-leucyl-N-[(2S)-5-carbamimidamido-1-oxopentan-2-yl]-L-leucinamide	N-acetyl-leucylleucylargininal	Ac-LLR-H	426.554	C20H38N6O4	Ac-Leu-Leu-Arg-H	C([C@@H](NC([C@@H](NC([C@@H](NC(C)=O)CC(C)C)=O)CC(C)C)=O)CCCNC(=N)N)(=O)[H]	Ac-L-Leu-L-Leu-L-Arg-H	GDBQQVLCIARPGH-ULQDDVLXSA-N		chebi:17478	chebi:47923		wikipedia	Leupeptin;	;kegg	C01591;	;formula	C20H38N6O4;	;cas	55123-66-5;	;reaxys	24140639	2402463;	;metacyc	LEUPEPTIN;	;pmid	26399337	26365578	24393046
chebi:45393				rifamycin CGP 4832		C49H65N3O15	936.05162	[H]OC1=C2N([H])C(=O)\\C(=C([H])/C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])OC(=O)C([H])([H])C3=C([H])N(C([H])=C([H])C3([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])\\C([H])=C([H])\\O[C@]3(OC4=C(C3=O)[C@]([H])(C(O[H])=C2N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])[C@]1([H])C(O[H])=C4C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	CHVBGOATCBIEAJ-SALGUMESSA-N	RIFAMYCIN CGP 4832	2-oxo-2-{[(2S,5aR,9aR,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-morpholin-4-yl-1,11-dioxo-1,2,5a,9a-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl]oxy}ethyl (1-methyl-1,4-dihydropyridin-3-yl)acetate	InChI=1S/C49H65N3O15/c1-25-12-10-13-26(2)48(61)50-38-39(52-17-20-63-21-18-52)44(59)35-36(43(38)58)42(57)30(6)46-37(35)47(60)49(7,67-46)65-19-15-32(62-9)27(3)45(29(5)41(56)28(4)40(25)55)66-34(54)24-64-33(53)22-31-14-11-16-51(8)23-31/h10-13,15-16,19,23,25,27-29,32,35-36,40-41,45,55-59H,14,17-18,20-22,24H2,1-9H3,(H,50,61)/b12-10+,19-15+,26-13-/t25-,27+,28+,29+,32-,35+,36+,40-,41+,45+,49-/m0/s1				pdbechem	RIF;	;formula	C49H65N3O15
chebi:109949				N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpropanamide		InChI=1S/C23H33N3O4/c1-7-21(28)25(6)13-20-16(4)12-26(17(5)14-27)23(29)19-10-18(9-8-15(2)3)11-24-22(19)30-20/h10-11,15-17,20,27H,7,12-14H2,1-6H3/t16-,17+,20+/m0/s1	C23H33N3O4	CCC(=O)N(C)C[C@@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CC(C)C)[C@H](C)CO)C	415.527	YINCXXWYKWHBGE-SQGPQFPESA-N		chebi:35618		lincs	LSM-21376;	;formula	C23H33N3O4
chebi:114478				4-[(4-cyclohexyl-1-piperazinyl)-oxomethyl]-2-ethyl-6,7-dimethoxy-1-isoquinolinone		CCN1C=C(C2=CC(=C(C=C2C1=O)OC)OC)C(=O)N3CCN(CC3)C4CCCCC4	WCADNCMCYOUSPD-UHFFFAOYSA-N	C24H33N3O4	427.537	InChI=1S/C24H33N3O4/c1-4-25-16-20(18-14-21(30-2)22(31-3)15-19(18)23(25)28)24(29)27-12-10-26(11-13-27)17-8-6-5-7-9-17/h14-17H,4-13H2,1-3H3				lincs	LSM-25939;	;formula	C24H33N3O4
chebi:16080		chebi:1780	chebi:20311		gamma-amino-beta-hydroxybutyric acid		C4H9NO3	NCC(O)CC(O)=O	4-amino-3-hydroxybutyric acid	119.11920	gamma-Amino-beta-hydroxybutyric acid	GABOB	InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)	4-amino-3-hydroxybutanoic acid	3-hydroxy-GABA	4-Amino-3-hydroxybutanoic acid	YQGDEPYYFWUPGO-UHFFFAOYSA-N	gamma-amino-beta-hydroxybutyric acid		chebi:33707	chebi:35969		beilstein	1721708	1752568;	;cas	352-21-6;	;kegg	C03678	D00174;	;formula	C4H9NO3
chebi:67208				double-stranded RNA		dsRNA	double stranded ribonucleic acid		chebi:33697		wikipedia	RNA#Double-stranded_RNA
chebi:127081				(2S,3R,4S)-2-(hydroxymethyl)-4-[[(2-methoxy-1-oxoethyl)-propan-2-ylamino]methyl]-3-phenyl-N-propan-2-yl-1-azetidinecarboxamide		391.505	C21H33N3O4	CDHSATIWZFUFBS-QWFCFKBJSA-N	CC(C)NC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(C(C)C)C(=O)COC	InChI=1S/C21H33N3O4/c1-14(2)22-21(27)24-17(11-23(15(3)4)19(26)13-28-5)20(18(24)12-25)16-9-7-6-8-10-16/h6-10,14-15,17-18,20,25H,11-13H2,1-5H3,(H,22,27)/t17-,18-,20-/m1/s1				lincs	LSM-38644;	;formula	C21H33N3O4
chebi:58329				(+)-taxifolin(1-)		(+)-taxifolin anion	C15H11O7	(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochroman-7-olate	303.24360	(+)-taxifolin-7-olate	InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/p-1/t14-,15+/m0/s1	CXQWRCVTCMQVQX-LSDHHAIUSA-M	O[C@@H]1[C@H](Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1				formula	C15H11O7
chebi:11009				(R)-3-phenyllactate		InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m1/s1	165.16596	C9H9O3	VOXXWSYKYCBWHO-MRVPVSSYSA-M	(2R)-2-hydroxy-3-phenylpropanoate	O[C@H](Cc1ccccc1)C([O-])=O	(R)-3-phenyllactate		chebi:8100	chebi:58314		formula	C9H9O3
chebi:111403				N-[(cyclohexylamino)-oxomethyl]-2-[ethyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]acetamide		385.461	CCN(CC1=NC(=O)C2=CC=CC=C2N1)CC(=O)NC(=O)NC3CCCCC3	C20H27N5O3	ACABFUSMARNGNL-UHFFFAOYSA-N	InChI=1S/C20H27N5O3/c1-2-25(12-17-22-16-11-7-6-10-15(16)19(27)23-17)13-18(26)24-20(28)21-14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,22,23,27)(H2,21,24,26,28)				lincs	LSM-22859;	;formula	C20H27N5O3
chebi:121644				1-(3-chloro-4-methylphenyl)-5-oxo-N-(2-thiazolyl)-3-pyrrolidinecarboxamide		335.810	CC1=C(C=C(C=C1)N2CC(CC2=O)C(=O)NC3=NC=CS3)Cl	MVKGEIODWGEBBC-UHFFFAOYSA-N	C15H14ClN3O2S	InChI=1S/C15H14ClN3O2S/c1-9-2-3-11(7-12(9)16)19-8-10(6-13(19)20)14(21)18-15-17-4-5-22-15/h2-5,7,10H,6,8H2,1H3,(H,17,18,21)				lincs	LSM-33087;	;formula	C15H14ClN3O2S
chebi:64337				5-(carboxymethylaminomethyl)uridine		InChI=1S/C12H17N3O8/c16-4-6-8(19)9(20)11(23-6)15-3-5(1-13-2-7(17)18)10(21)14-12(15)22/h3,6,8-9,11,13,16,19-20H,1-2,4H2,(H,17,18)(H,14,21,22)/t6-,8-,9-,11-/m1/s1	5-carboxymethylaminomethyluridine	VSCNRXVDHRNJOA-PNHWDRBUSA-N	5-(((Carboxymethyl)amino)methyl)uridine	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(CNCC(O)=O)c(=O)[nH]c1=O	C12H17N3O8	331.27870	N-{[2,4-dioxo-1-(beta-D-ribofuranosyl)-1,2,3,4-tetrahydropyrimidin-5-yl]methyl}glycine	cmnm(5)u	CMAMU		chebi:27242		cas	69181-26-6;	;reaxys	4575274;	;formula	C12H17N3O8;	;pmid	2187534
chebi:3793				cobalt-precorrin-5		Cobalt-precorrin 5	C45H53CoN4O16	964.85270	CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=[N]4C12C1=[N]2C(=CC5=[N]6[C@@](C)(CC7=C(CCC(O)=O)[C@](C)(CC(O)=O)C(=C3)N7[Co]426)C(CC(O)=O)=C5CCC(O)=O)[C@](C)(CCC(O)=O)C1CC(O)=O	CMNLELJQIRWSFR-GFSZXBFJSA-M	InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24,26H,6-15,18-20H2,1-5H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/b30-16-;/t21?,24-,26?,41-,42+,43+,44+,45?;/m1./s1		chebi:33906		kegg	C11541;	;formula	C45H53CoN4O16
chebi:44549				4-amino-5-aminomethyl-2-methylpyrimidine		4-Amino-2-methylpyrimidine-5-methylamine	138.17040	5-(aminomethyl)-2-methylpyrimidin-4-amine	Cc1ncc(CN)c(N)n1	OZOHTVFCSKFMLL-UHFFFAOYSA-N	2-Methyl-4-amino-5-aminomethylpyrimidine	InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)	C6H10N4				cas	95-02-3;	;pdbechem	NSP;	;gmelin	675545;	;formula	C6H10N4;	;beilstein	126861;	;patent	EP0290888	EP1138675;	;pmid	21904031	3377143	4995559;	;reaxys	126861
chebi:59689				(S)-cyclopentolate		SKYSRIRYMSLOIN-OAHLLOKOSA-N	2-(dimethylamino)ethyl (2S)-(1-hydroxycyclopentyl)(phenyl)ethanoate	CN(C)CCOC(=O)[C@@H](c1ccccc1)C1(O)CCCC1	291.38530	InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3/t15-/m1/s1	C17H25NO3		chebi:4024		formula	C17H25NO3
chebi:100589				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		LOPBZILAZMWERO-PPTZAKONSA-N	CC1=CC(=CC=C1)S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)NC4=CC=C(C=C4)C5=CC=CC=C5)O	InChI=1S/C30H34N2O6S/c1-21-6-5-9-27(16-21)39(35,36)32-18-25(33)19-37-20-29-28(32)15-14-26(38-29)17-30(34)31-24-12-10-23(11-13-24)22-7-3-2-4-8-22/h2-13,16,25-26,28-29,33H,14-15,17-20H2,1H3,(H,31,34)/t25-,26-,28+,29-/m1/s1	C30H34N2O6S	550.668				lincs	LSM-11963;	;formula	C30H34N2O6S
chebi:108166				6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-ethyl-N-phenyl-3-pyridinesulfonamide		CCN(C1=CC=CC=C1)S(=O)(=O)C2=CN=C(C=C2)NCC3COC4=CC=CC=C4O3	425.503	C22H23N3O4S	InChI=1S/C22H23N3O4S/c1-2-25(17-8-4-3-5-9-17)30(26,27)19-12-13-22(24-15-19)23-14-18-16-28-20-10-6-7-11-21(20)29-18/h3-13,15,18H,2,14,16H2,1H3,(H,23,24)	BAEWUJRANKALKZ-UHFFFAOYSA-N		chebi:35358		lincs	LSM-19543;	;formula	C22H23N3O4S
chebi:68138				hydrangenol 4'-O-beta-D-glucopyranoside		VDDNWQMEDCJRQC-VRKGAULQSA-N	4-(8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl)phenyl beta-D-glucopyranoside	InChI=1S/C21H22O9/c22-9-15-17(24)18(25)19(26)21(30-15)28-12-6-4-10(5-7-12)14-8-11-2-1-3-13(23)16(11)20(27)29-14/h1-7,14-15,17-19,21-26H,8-9H2/t14?,15-,17-,18+,19-,21-/m1/s1	OC[C@H]1O[C@@H](Oc2ccc(cc2)C2Cc3cccc(O)c3C(=O)O2)[C@H](O)[C@@H](O)[C@@H]1O	C21H22O9	418.39400		chebi:22798		pmid	21650157;	;formula	C21H22O9;	;reaxys	8364435
chebi:129659				(6R,7R,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		389.266	CWJBQADCDQSGJH-OUCADQQQSA-N	CS(=O)(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br	InChI=1S/C14H17BrN2O4S/c1-22(20,21)16-6-11-14(9-2-4-10(15)5-3-9)12(8-18)17(11)13(19)7-16/h2-5,11-12,14,18H,6-8H2,1H3/t11-,12+,14+/m0/s1	C14H17BrN2O4S				lincs	LSM-41210;	;formula	C14H17BrN2O4S
chebi:133492				polyunsaturated dicarboxylic acid(2-)		88.019	[O-]C(*C([O-])=O)=O	a polyunsaturated dicarboxylic fatty acid	C2O4R		chebi:28965		formula	C2O4R
chebi:116287				2-[(2,5-dimethoxyanilino)methylidene]-1-cyclohexanone		InChI=1S/C15H19NO3/c1-18-12-7-8-15(19-2)13(9-12)16-10-11-5-3-4-6-14(11)17/h7-10,16H,3-6H2,1-2H3	ITVQURZJQQGRHF-UHFFFAOYSA-N	C15H19NO3	COC1=CC(=C(C=C1)OC)NC=C2CCCCC2=O	261.317		chebi:51681		lincs	LSM-27742;	;formula	C15H19NO3
chebi:86987				diacylglycerol 36:0		diacylglycerol (36:0)	C39H76O5	625.0177	[*]OCC(CO[*])O[*]	DG(36:0)		chebi:18035		formula	C39H76O5
chebi:17886		chebi:4252	chebi:58493	chebi:21098	chebi:13026	chebi:59451		D-tagaturonate		C6H9O7	193.13150	D-tagaturonate	OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O	D-Tagaturonic acid	D-arabino-hex-5-ulosonate	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4-,5+/m1/s1	D-Tagaturonate	IZSRJDGCGRAUAR-WDCZJNDASA-M		chebi:33900		beilstein	3907133;	;kegg	C00558;	;formula	C6H9O7
chebi:113141				4-amino-3-(3,4-dimethylphenyl)-N-(2-fluorophenyl)-2-sulfanylidene-5-thiazolecarboxamide		CC1=C(C=C(C=C1)N2C(=C(SC2=S)C(=O)NC3=CC=CC=C3F)N)C	VNEBZIGPFRXJHY-UHFFFAOYSA-N	373.470	C18H16FN3OS2	InChI=1S/C18H16FN3OS2/c1-10-7-8-12(9-11(10)2)22-16(20)15(25-18(22)24)17(23)21-14-6-4-3-5-13(14)19/h3-9H,20H2,1-2H3,(H,21,23)				lincs	LSM-24552;	;formula	C18H16FN3OS2
chebi:90104				D-3-sulfolactaldehyde		(2R)-2-hydroxy-3-oxopropane-1-sulfonic acid	InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h1,3,5H,2H2,(H,6,7,8)/t3-/m1/s1	C3H6O5S	154.143	OS(C[C@@H](C(=O)[H])O)(=O)=O	GVEIZEMJOBQMCQ-GSVOUGTGSA-N		chebi:77265		pmid	26195800;	;formula	C3H6O5S
chebi:77282				dexamisole		C1CN2C[C@H](N=C2S1)c1ccccc1	HLFSDGLLUJUHTE-JTQLQIEISA-N	(+)-tetramisole	(6R)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole	dexamisolum	C11H12N2S	dexamisol	InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m0/s1	(+)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole	dexamisole	(R)-(+)-tetramisole	(+)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole	204.29100		chebi:77278		cas	14769-74-5;	;kegg	D03708;	;pmid	669135	22337783	189006	7454609;	;formula	C11H12N2S;	;reaxys	5267119
chebi:31931				Olanexidine hydrochloride hydrate		2C17H27Cl2N5.2HCl.H2O	Olanexidine hydrochloride hydrate				cas	218282-71-4;	;kegg	D01857;	;formula	2C17H27Cl2N5.2HCl.H2O
chebi:124508				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		InChI=1S/C23H33N5O5/c1-13-11-28(14(2)12-29)21(30)9-17-8-18(6-7-19(17)32-20(13)10-24-5)25-23(31)26-22-15(3)27-33-16(22)4/h6-8,13-14,20,24,29H,9-12H2,1-5H3,(H2,25,26,31)/t13-,14+,20+/m1/s1	459.540	GJSCVGWEXUPFQW-CKNLXJGOSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CNC)[C@@H](C)CO	C23H33N5O5		chebi:35618		lincs	LSM-35950;	;formula	C23H33N5O5
chebi:9049				Schottenol		C29H50O	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1	YSKVBPGQYRAUQO-UZSYLJJSSA-N	Schottenol	414.708				cas	521-03-9;	;kegg	C08839;	;knapsack	C00003671;	;formula	C29H50O
chebi:42106		chebi:42102	chebi:32885		L-1,4-dithiothreitol		(2R,3R)-1,4-dimercaptobutane-2,3-diol	(2R,3R)-1,4-disulfanylbutane-2,3-diol	VHJLVAABSRFDPM-IMJSIDKUSA-N	DL-threo-1,4-Dimercapto-2,3-butanediol	154.25300	L-threo-1,4-dimercapto-2,3-butanediol	threo-1,4-Dimercapto-2,3-butanediol	2,3-DIHYDROXY-1,4-DITHIOBUTANE	1,4-Dithiothreitol	C4H10O2S2	L-1,4-dithiothreitol	L-DTT	InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1	O[C@@H](CS)[C@@H](O)CS	L-dithiothreitol		chebi:18320		wikipedia	Dithiothreitol;	;beilstein	2036371;	;pdbechem	DTT;	;kegg	C00265;	;gmelin	2859;	;formula	154.25300	C4H10O2S2;	;cas	16096-97-2	3483-12-3
chebi:105794				2-[(4-acetamidophenyl)sulfonylamino]acetic acid [7-(ethoxycarbonylamino)-2-oxo-1-benzopyran-4-yl]methyl ester		C23H23N3O9S	YJIHSOBMJMONDK-UHFFFAOYSA-N	CCOC(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)COC(=O)CNS(=O)(=O)C3=CC=C(C=C3)NC(=O)C	InChI=1S/C23H23N3O9S/c1-3-33-23(30)26-17-6-9-19-15(10-21(28)35-20(19)11-17)13-34-22(29)12-24-36(31,32)18-7-4-16(5-8-18)25-14(2)27/h4-11,24H,3,12-13H2,1-2H3,(H,25,27)(H,26,30)	517.510		chebi:46874		lincs	LSM-17156;	;formula	C23H23N3O9S
chebi:132136				O-(dimethylnonenoyl)carnitine		C(C(CC([O-])=O)OC(=O)*)[N+](C)(C)C	(dimethylnonenoyl)carnitines	188.201	(dimethylnonenoyl)carnitine	C8H14NO4R	dimethylnonenoylcarnitines	O-(dimethylnonenoyl)carnitines	dimethylnonenoylcarnitine		chebi:17387		formula	C8H14NO4R
chebi:64688				artemisinic aldehyde		C15H22O	[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)C=O	SVAPNGMAOHQQFJ-UNQGMJICSA-N	amporph-4,11-diene-12-al	InChI=1S/C15H22O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11,13-15H,3-7H2,1-2H3/t11-,13+,14+,15+/m1/s1	(+)-artemisinic aldehyde	artemisic aldehyde	218.33460	2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enal		chebi:17478		pmid	18495659	15678372;	;metacyc	CPD-7557;	;formula	C15H22O;	;reaxys	10007655
chebi:80885				Pachymic acid		C33H52O5	VDYCLYGKCGVBHN-DRCQUEPLSA-N	CC(C)C(=C)CC[C@H]([C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(O)=O	528.76300	InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27+,28+,31-,32-,33+/m1/s1				cas	29070-92-6;	;kegg	C17044;	;formula	C33H52O5
chebi:60383				alpha-D-Kdo-(2->8)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P		3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucopyranose	(GlcN)2 (Kdo)4 (P)2	InChI=1S/C44H74N2O43P2/c45-21-28(61)25(58)19(80-36(21)89-91(74,75)76)9-77-35-22(46)29(62)34(88-90(71,72)73)20(81-35)10-79-42(38(65)66)3-17(26(59)32(85-42)15(54)7-49)83-44(40(69)70)4-18(82-43(39(67)68)2-12(51)24(57)31(86-43)14(53)6-48)27(60)33(87-44)16(55)8-78-41(37(63)64)1-11(50)23(56)30(84-41)13(52)5-47/h11-36,47-62H,1-10,45-46H2,(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H2,71,72,73)(H2,74,75,76)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,41-,42-,43-,44-/m1/s1	JTLSYBUGJYOKCZ-JONMGTORSA-N	Kdo(2->8)[Kdo(2->4)]Kdo(2->4)Kdo(2->6)GlcN4P(1->6)GlcN1P	1380.99350	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO	C44H74N2O43P2				kegg	G05419;	;pmid	20000757;	;formula	C44H74N2O43P2
chebi:103275				LSM-14619		InChI=1S/C24H28ClN3O3/c1-3-6-16-9-10-19-22-21(23(30)26-4-2)18(14-29)20(13-28(19)24(16)31)27(22)12-15-7-5-8-17(25)11-15/h3,5-11,18,20-22,29H,4,12-14H2,1-2H3,(H,26,30)/t18-,20-,21+,22+/m0/s1	MZSYIDBVYNJBAP-VXSCBNMQSA-N	441.951	CCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C=CC)[C@H]1N2CC4=CC(=CC=C4)Cl)CO	C24H28ClN3O3		chebi:46770		lincs	LSM-14619;	;formula	C24H28ClN3O3
chebi:88872				PC(22:2(13Z,16Z)/20:0)		GPCho(22:2/20:0)	Phosphatidylcholine(22:2n6/20:0)	GPCho(42:2)	1-Docosadienoyl-2-arachidonyl-sn-glycero-3-phosphocholine	PC(22:2/20:0)	PC(22:2w6/20:0)	PC(22:2n6/20:0)	GPCho(22:2w6/20:0)	Lecithin	GPCho(22:2n6/20:0)	Phosphatidylcholine(22:2/20:0)	Phosphatidylcholine(22:2w6/20:0)	InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,48H,6-13,15,17-19,21,23-47H2,1-5H3/b16-14-,22-20-/t48-/m1/s1	(2-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-(icosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(42:2)	C50H96NO8P	C([C@@](COC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	870.275	UGLJQXWXHNGVFA-NWFGWYPUSA-N	PC aa C42:2	PC(42:2)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08602;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H96NO8P;	;pmid	24023812
chebi:57469				(2E)-2-(methoxycarbonylmethyl)but-2-enedioate(2-)		InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/p-2/b4-2+	(2E)-2-(methoxycarbonylmethyl)but-2-enedioate dianion	COC(=O)C\\C(=C/C([O-])=O)C([O-])=O	(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioate	MRNZYUAGJLJQAM-DUXPYHPUSA-L	186.11890	(E)-2-(methoxycarbonylmethyl)but-2-enedioate	C7H6O6		chebi:28965		formula	C7H6O6
chebi:80689				Thyroglobulin L-thyroxine		C16H10I4N2O4	Oc1c(I)cc(Oc2c(I)cc(C[C@H](NC([*])=O)C(=O)N[*])cc2I)cc1I	801.87950	Thyroglobulin 3,5,3'5'-tetraiodo-L-thyronine				kegg	C16729;	;formula	C16H10I4N2O4
chebi:78702				S. flexneri serotype 1a O-polysaccharide (O factor 9-positive)		(C34H55NO23)nH2O	[2)-alpha-L-Rha(III)3/4Ac-(1->2)-alpha-L-Rha(II)-(1->3)-alpha-L-Rha(I)-(1->3)-[alpha-D-Glc-(1->4)]-beta-D-GlcNAc-(1->]n	[2)-alpha-L-Rhap(III)3/4Ac-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-[alpha-D-Glcp-(1->4)]-beta-D-GlcpNAc-(1->]n				pmid	22724405	24671799	19246033;	;formula	(C34H55NO23)nH2O
chebi:5658				hentriacontan-16-one		hentriacontan-16-one	16-Hentriacontanone	InChI=1S/C31H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3	UNRFDARCMOHDBJ-UHFFFAOYSA-N	palmitone	CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC	Hentriacontan-16-one	C31H62O	dipentadecyl ketone	450.82340		chebi:18044		beilstein	1802885;	;kegg	C08379;	;formula	C31H62O;	;cas	502-73-8;	;reaxys	1802885;	;knapsack	C00001253;	;pmid	20045039	11301859
chebi:112602				3-(2-fluorophenyl)-1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		InChI=1S/C23H33FN6O4/c1-16-12-29(17(2)14-31)22(32)9-6-10-30-18(11-25-27-30)15-34-21(16)13-28(3)23(33)26-20-8-5-4-7-19(20)24/h4-5,7-8,11,16-17,21,31H,6,9-10,12-15H2,1-3H3,(H,26,33)/t16-,17-,21+/m0/s1	C23H33FN6O4	476.545	HYXYHDZNHQRBPW-XGHQBKJUSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@@H](C)CO		chebi:24995		lincs	LSM-24012;	;formula	C23H33FN6O4
chebi:1604				3-methylguanine		3-Methylguanine	165.15288	C6H7N5O				cas	2958-98-7;	;kegg	C02230;	;hmdb	HMDB01566;	;pmid	9069642;	;formula	C6H7N5O
chebi:109912				1-[[(2S,3S)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea		RGYLHRJGNKTVCX-BCQCSXDESA-N	InChI=1S/C30H38N4O4/c1-21-18-34(22(2)20-35)29(36)26-16-24(15-14-23-10-6-4-7-11-23)17-31-28(26)38-27(21)19-33(3)30(37)32-25-12-8-5-9-13-25/h5,8-9,12-13,16-17,21-23,27,35H,4,6-7,10-11,18-20H2,1-3H3,(H,32,37)/t21-,22-,27+/m0/s1	C30H38N4O4	518.648	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO				lincs	LSM-21339;	;formula	C30H38N4O4
chebi:5106				flunisolide		InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1	flunisolide	6alpha-fluoro-11beta,21-dihydroxy-16alpha,17alpha-(isopropylidenedioxy)pregna-1,4-diene-3,20-dione	434.49770	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO	flunisolida	Flunisolide anhydrous	XSFJVAJPIHIPKU-XWCQMRHXSA-N	C24H31FO6	flunisolidum	Flunisolide		chebi:36885	chebi:77166		wikipedia	Flunisolide;	;kegg	C07005;	;formula	C24H31FO6;	;patent	US3126375	GB933867	US3124571;	;cas	3385-03-3;	;drugbank	DB00180
chebi:59956				2-methyl-beta-carbolinium-6-ol		FTXCPBMJKVPYRT-UHFFFAOYSA-O	C12H11N2O	6-hydroxy-2-methyl-9H-beta-carbolin-2-ium	199.22850	2-methyl-9H-pyrido[3,4-b]indol-2-ium-6-ol	C[n+]1ccc2c(c1)[nH]c1ccc(O)cc21	InChI=1S/C12H10N2O/c1-14-5-4-9-10-6-8(15)2-3-11(10)13-12(9)7-14/h2-7,15H,1H3/p+1				beilstein	10554962;	;pmid	8070089;	;formula	C12H11N2O
chebi:96787				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		430.545	InChI=1S/C22H34N6O3/c1-17-12-27(18(2)15-29)22(30)7-5-9-28-20(11-24-25-28)16-31-21(17)14-26(3)13-19-6-4-8-23-10-19/h4,6,8,10-11,17-18,21,29H,5,7,9,12-16H2,1-3H3/t17-,18+,21-/m1/s1	BVMGYWBUQYFDAA-LVCYWYKZSA-N	C22H34N6O3	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CN=CC=C3)[C@@H](C)CO		chebi:24995		lincs	LSM-8166;	;formula	C22H34N6O3
chebi:75762				3'-O-methyltricetin 3-O-alpha-L-rhamnopyranoside		InChI=1S/C22H22O12/c1-7-15(26)18(29)19(30)22(32-7)34-21-17(28)14-10(24)5-9(23)6-12(14)33-20(21)8-3-11(25)16(27)13(4-8)31-2/h3-7,15,18-19,22-27,29-30H,1-2H3/t7-,15-,18+,19+,22-/m0/s1	COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	478.40290	C22H22O12	2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl alpha-L-rhamnopyranoside	2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside	UFWGANQPWYXUQI-FDNTWFBCSA-N		chebi:27848	chebi:25401		reaxys	8023588;	;formula	C22H22O12
chebi:74574				pentadecanoyl-CoA		991.91600	VLBCUOVMSMAIJC-VTINEICCSA-N	InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,46-47H,4-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t25-,29-,30-,31+,35-/m1/s1	CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pentadecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)	pentadecanoyl-coenzyme A	C36H64N7O17P3S		chebi:33184	chebi:85348		metacyc	CPD-14724;	;formula	C36H64N7O17P3S
chebi:100073				LSM-11452		BRMWAKMKOMKLLH-HFZPWKHCSA-N	545.670	InChI=1S/C32H39N3O5/c1-22-18-35(23(2)20-36)31(37)29-12-8-7-11-28(29)27-10-6-5-9-25(27)21-40-30(22)19-34(3)32(38)33-17-24-13-15-26(39-4)16-14-24/h5-16,22-23,30,36H,17-21H2,1-4H3,(H,33,38)/t22-,23+,30+/m1/s1	C32H39N3O5	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NCC4=CC=C(C=C4)OC)[C@@H](C)CO		chebi:51683		lincs	LSM-11452;	;formula	C32H39N3O5
chebi:29402				tetrasulfur(2+)		VTPMRTYPKXIHPC-UHFFFAOYSA-N	128.26400	InChI=1S/S4/c1-3-4-2/q+2	[S4](2+)	S=[S+][S+]=S	S4	S4(2+)	tetrasulfur(2+)		chebi:33414		gmelin	558418;	;formula	S4
chebi:18946				delta-lactone		delta-lactona	delta-lactonas	1,5-lactone	delta-lactone	delta-lactones	1,5-lactones		chebi:25000		formula	
chebi:118407				1-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-cyclohexylurea		DFLSSFAMCLDBJA-YZGWKJHDSA-N	C1CCC(CC1)NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCNS(=O)(=O)C3=CC=C(C=C3)Cl	C21H32ClN3O5S	474.016	InChI=1S/C21H32ClN3O5S/c22-15-6-9-18(10-7-15)31(28,29)23-13-12-17-8-11-19(20(14-26)30-17)25-21(27)24-16-4-2-1-3-5-16/h6-7,9-10,16-17,19-20,23,26H,1-5,8,11-14H2,(H2,24,25,27)/t17-,19+,20-/m1/s1				lincs	LSM-29856;	;formula	C21H32ClN3O5S
chebi:76640				(3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA		(3R,8Z,11Z,14Z,17Z)-3-hydroxyeicosatetraenoyl-coenzyme A	(3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-coenzyme A	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1069.98500	(R)-3-hydroxy-(8Z,11Z,14Z,17Z)-eicosatetraenoyl-CoA	(R)-3-hydroxy-(8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA	PCGPHLMAAZKQFQ-DZWSBZNUSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,8Z,11Z,14Z,17Z)-3-hydroxyicosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-30,34-36,40,49,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b6-5-,9-8-,12-11-,15-14-/t29-,30-,34-,35-,36+,40-/m1/s1	C41H66N7O18P3S	(3R,8Z,11Z,14Z,17Z)-3-hydroxyeicosatetraenoyl-CoA		chebi:15456	chebi:51006	chebi:20060	chebi:33184		formula	C41H66N7O18P3S
chebi:69382				croomine		[H][C@]1(C[C@H](C)C(=O)O1)[C@]1([H])CC[C@]2([H])N1CCCC[C@]21C[C@@H](C)C(=O)O1	FOGTVYCUHQOMDW-QANXDEHQSA-N	C18H27NO4	(2S,3'S,4R,9a'S)-4-Methyl-3'-[(2S,4S)-4-methyl-5-oxotetrahydro-2-furanyl]decahydro-5H-spiro[furan-2,9'-pyrrolo[1,2-a]azepin]-5-one	321.41130	InChI=1S/C18H27NO4/c1-11-9-14(22-16(11)20)13-5-6-15-18(7-3-4-8-19(13)15)10-12(2)17(21)23-18/h11-15H,3-10H2,1-2H3/t11-,12+,13-,14-,15-,18-/m0/s1				cas	71239-66-2;	;pmid	21902195;	;formula	C18H27NO4
chebi:68051		chebi:747		12a-hydroxyrotenone		410.41660	Rotenalone I	C23H22O7	12a-Hydroxyrotenone	(2R,6aR,12aR)-6a-hydroxy-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one	JFVKWCYZKMUTLH-AYPBNUJASA-N	[H][C@@]12COc3cc(OC)c(OC)cc3[C@]1(O)C(=O)c1ccc3O[C@H](Cc3c1O2)C(C)=C	InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1				cas	509-96-6;	;kegg	C10464;	;knapsack	C00002537;	;formula	C23H22O7;	;pmid	21452840
chebi:129372				(8R,9S,10S)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		InChI=1S/C29H32FN3O3/c1-36-23-14-12-22(13-15-23)31-29(35)32-16-4-5-17-33-26(18-32)28(27(33)19-34)21-10-8-20(9-11-21)24-6-2-3-7-25(24)30/h2-3,6-15,26-28,34H,4-5,16-19H2,1H3,(H,31,35)/t26-,27+,28-/m0/s1	C29H32FN3O3	COC1=CC=C(C=C1)NC(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C5=CC=CC=C5F	489.582	RFUZVCVZMIURGH-IARZGTGTSA-N				lincs	LSM-40923;	;formula	C29H32FN3O3
chebi:126458				1-[(3aR,4R,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone		CDWQQECEQQYKFS-LRQRDZAKSA-N	415.324	CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)Br)C(=O)CC4=CC=CC=C4)CO	C21H23BrN2O2	InChI=1S/C21H23BrN2O2/c1-23-18-8-7-15(22)12-17(18)21-16(19(23)13-25)9-10-24(21)20(26)11-14-5-3-2-4-6-14/h2-8,12,16,19,21,25H,9-11,13H2,1H3/t16-,19-,21-/m0/s1				lincs	LSM-38022;	;formula	C21H23BrN2O2
chebi:73956				(S)-2-chloropropanoic acid		C[C@H](Cl)C(O)=O	alpha-L-Chloropropionic acid	(2S)-2-chloropropanoic acid	C3H5ClO2	L-2-Chloropropanoic acid	L-2-Chloropropionic acid	(S)-2-chloropropionic acid	108.52400	(S)-alpha-chloropropionic acid	InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/t2-/m0/s1	GAWAYYRQGQZKCR-REOHCLBHSA-N	(S)-alpha-chloropropanoic acid		chebi:36685	chebi:25384		wikipedia	2-Chloropropionic_acid;	;formula	C3H5ClO2;	;cas	29617-66-1;	;patent	US5753495;	;pmid	9251890	8732288	8886423	9070346	11181825	8560480	11305781	9388008	15474620	10386989	10877001	8856742	9215999	8560467	8955518	8896718	9083555	11456337	9363839	11358650	7479332	11131035	15781461;	;reaxys	1720257
chebi:67041				N-(2-hydroxyoctadecanoyl)-4-hydroxysphinganine		PHC-C 18:0/18:0	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octadecanamide	N-(2-hydroxyoctadecanoyl)-4R-hydroxysphinganine	N-(2-hydroxyoctadecanoyl)phytosphingosine	C36H73NO5	Cer(t18:0/18:0(2OH))	599.96850	CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	N-(2-hydroxyoctadecanoyl)phytoceramide	BBAFBDLICMHBNU-MFZOPHKMSA-N	InChI=1S/C36H73NO5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34(40)36(42)37-32(31-38)35(41)33(39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h32-35,38-41H,3-31H2,1-2H3,(H,37,42)/t32-,33+,34?,35-/m0/s1	N-(2-hydroxyoctadecanoyl)-hydroxysphinganine	phytosphingosine-2-hydroxy-18:0		chebi:31998		reaxys	8963972;	;metacyc	CPD-8453;	;formula	C36H73NO5;	;lipid_maps_instance	LMSP02030016
chebi:53151				9-octadecynoyl-CoA		Delta(9)-octadecynoyl-coenzyme A	NNLVYCRSYQYJOT-LFZQUHGESA-N	Delta(9)-octadecynoyl-CoA	octadec-9-ynoyl-coenzyme A	InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[octadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	9-octadecynoyl-coenzyme A	C39H66N7O17P3S	1029.96400	CCCCCCCCC#CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	octadec-9-ynoyl-CoA		chebi:62096		formula	C39H66N7O17P3S
chebi:102672				N-[(2S,4aS,12aR)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxyacetamide		C28H33N3O6	InChI=1S/C28H33N3O6/c1-30-23-9-8-21(14-27(33)31-12-11-18-5-3-4-6-19(18)15-31)37-25(23)16-36-24-10-7-20(13-22(24)28(30)34)29-26(32)17-35-2/h3-7,10,13,21,23,25H,8-9,11-12,14-17H2,1-2H3,(H,29,32)/t21-,23-,25-/m0/s1	HUCZTLCWVGQLCW-RSEQLOHWSA-N	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)COC)CC(=O)N4CCC5=CC=CC=C5C4	507.579				lincs	LSM-14019;	;formula	C28H33N3O6
chebi:59955				D-glycero-D-manno-heptose 7-phosphate(2-)		D-glycero-D-manno-heptose 7-phosphate	InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7?/m1/s1	C7H13O10P	(5R)-5-[(1R)-1-hydroxy-2-(phosphonatooxy)ethyl]-D-lyxopyranose	SDADNVAZGVDAIM-NNPWBXLPSA-L	288.14590	[H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O				formula	C7H13O10P
chebi:62626				uroporphyrinogen I(8-)		3,8,13,18-tetrakis(carboxylatomethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropanoate	3,3',3'',3'''-[3,8,13,18-tetrakis(carboxylatomethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrayl]tetrapropanoate	828.73100	uroporphyrinogen I	QTTNOSKSLATGQB-UHFFFAOYSA-F	InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8	[O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O	C40H36N4O16				formula	C40H36N4O16
chebi:93567				5-[(2-bromo-6-chlorophenyl)methyl]-1-tert-butyl-4-pyrazolo[3,4-d]pyrimidinone		ZOACNMUYSNZLNG-UHFFFAOYSA-N	395.682	C16H16BrClN4O	InChI=1S/C16H16BrClN4O/c1-16(2,3)22-14-10(7-20-22)15(23)21(9-19-14)8-11-12(17)5-4-6-13(11)18/h4-7,9H,8H2,1-3H3	CC(C)(C)N1C2=C(C=N1)C(=O)N(C=N2)CC3=C(C=CC=C3Br)Cl				lincs	LSM-4007;	;formula	C16H16BrClN4O
chebi:36451				alkenylglucosinolate		alkenylglucosinolates		chebi:24279		
chebi:93855				2-[[[2-[[(4-methoxyphenyl)-oxomethyl]amino]phenyl]-oxomethyl]amino]-3-methylbutanoic acid		ICNWLOCYNRZUJT-UHFFFAOYSA-N	InChI=1S/C20H22N2O5/c1-12(2)17(20(25)26)22-19(24)15-6-4-5-7-16(15)21-18(23)13-8-10-14(27-3)11-9-13/h4-12,17H,1-3H3,(H,21,23)(H,22,24)(H,25,26)	C20H22N2O5	CC(C)C(C(=O)O)NC(=O)C1=CC=CC=C1NC(=O)C2=CC=C(C=C2)OC	370.400		chebi:22702		lincs	LSM-4416;	;formula	C20H22N2O5
chebi:133766				(S)-mefenpyr		317.125	C12H10Cl2N2O4	[C@]1(N(N=C(C1)C(=O)O)C=2C=CC(=CC2Cl)Cl)(C(O)=O)C	InChI=1S/C12H10Cl2N2O4/c1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14/h2-4H,5H2,1H3,(H,17,18)(H,19,20)/t12-/m0/s1	(5S)-1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylic acid	XEJNEDVTJPXRSM-LBPRGKRZSA-N		chebi:133764		formula	C12H10Cl2N2O4
chebi:18318		chebi:24143	chebi:24142	chebi:26827	chebi:14289	chebi:9338	chebi:36499		galactosylceramide sulfate		N-{(2S,3R,4E)-3-hydroxy-1-(3-O-sulfo-beta-D-galactopyranosyloxy)octadec-4-en-2-yl}alkanamide	sulphatide	Cerebroside 3-sulfate	galactosylceramide sulfates	568.69800	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)NC([*])=O	C25H46NO11SR	Sulfatide	galactosylceramide sulfate	Galactosylceramidesulfate		chebi:36498	chebi:36477		kegg	G11122	C06125;	;pmid	25748038	16341241	6095072	21167756	8104274	27242221	1378088	16758576;	;formula	C25H46NO11SR;	;lipid_maps_instance	LMSP06020000
chebi:9878				Unsaturated alcohol		InChI=1S/C6H12O/c1-3-6(4-2)5-7/h3,7H,4-5H2,1-2H3/b6-3+	Unsaturated alcohol	100.159	ACIAHEMYLLBZOI-ZZXKWVIFSA-N	CC\\C(CO)=C/C	C6H12O		chebi:15734		kegg	C02893;	;formula	C6H12O
chebi:94317				N-[3-hydroxy-5-[[3-methyl-2-[[[methyl-[(2-propan-2-yl-4-thiazolyl)methyl]amino]-oxomethyl]amino]-1-oxobutyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid 5-thiazolylmethyl ester		CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O	InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)	720.948	NCDNCNXCDXHOMX-UHFFFAOYSA-N	C37H48N6O5S2		chebi:51569		lincs	LSM-4954;	;formula	C37H48N6O5S2
chebi:83469				fenofibric acid		318.75200	2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid	C17H15ClO4	MQOBSOSZFYZQOK-UHFFFAOYSA-N	CC(C)(Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1)C(O)=O	Procetofenic acid	InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)		chebi:23135	chebi:76224	chebi:25384		cas	42017-89-0;	;pmid	24743431	24910236	22404421;	;formula	C17H15ClO4;	;reaxys	2058973
chebi:94339				1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine		InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3	339.603	DTOUUUZOYKYHEP-UHFFFAOYSA-N	CCCCC(CC)CN1CC(CN(C1)CC(CC)CCCC)(C)N	C21H45N3				lincs	LSM-4988;	;formula	C21H45N3
chebi:127605				1-[(3aS,4S,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone		InChI=1S/C20H21FN2O2/c1-12(25)23-9-8-16-19(11-24)22-18-7-4-14(10-17(18)20(16)23)13-2-5-15(21)6-3-13/h2-7,10,16,19-20,22,24H,8-9,11H2,1H3/t16-,19+,20-/m0/s1	CC(=O)N1CC[C@@H]2[C@H]1C3=C(C=CC(=C3)C4=CC=C(C=C4)F)N[C@@H]2CO	C20H21FN2O2	340.392	FUZLZJOZWQSGAD-DBVUQKKJSA-N				lincs	LSM-39162;	;formula	C20H21FN2O2
chebi:72930				cardiolipin 80:13(2-)		CL 80:13	1550.0489	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C89H146O17P2		chebi:62237		pmid	18454555	18373617	18703489;	;formula	C89H146O17P2
chebi:120596				N-(phenylmethyl)-4-(3-pyridinyl)-2-thiazolamine		C1=CC=C(C=C1)CNC2=NC(=CS2)C3=CN=CC=C3	InChI=1S/C15H13N3S/c1-2-5-12(6-3-1)9-17-15-18-14(11-19-15)13-7-4-8-16-10-13/h1-8,10-11H,9H2,(H,17,18)	C15H13N3S	267.350	BKJUOMQIAKMYAW-UHFFFAOYSA-N		chebi:18000		lincs	LSM-32039;	;formula	C15H13N3S
chebi:77724				1-decanoyl-sn-glycero-3-phosphate(2-)		C13H25O7P	CMQAWGIRCVKCMC-GFCCVEGCSA-L	1-capryl-sn-glycero-3-phosphate(2-)	CCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O	LPA 10:0/0:0(2-)	1-decanoyl-sn-glycero-3-phosphate	(2R)-3-(decanoyloxy)-2-hydroxypropyl phosphate	324.30830	InChI=1S/C13H27O7P/c1-2-3-4-5-6-7-8-9-13(15)19-10-12(14)11-20-21(16,17)18/h12,14H,2-11H2,1H3,(H2,16,17,18)/p-2/t12-/m1/s1		chebi:57970		formula	C13H25O7P
chebi:72960				N-dodecanoylsphingosine 1-phosphate(2-)		N-(dodecanoyl)sphing-4-enine-1-phosphate	C30H58NO6P	InChI=1S/C30H60NO6P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(32)28(27-37-38(34,35)36)31-30(33)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32H,3-22,24,26-27H2,1-2H3,(H,31,33)(H2,34,35,36)/p-2/b25-23+/t28-,29+/m0/s1	N-lauroylsphing-4-enine-1-phosphate(2-)	KXEMZGPJXBKYJP-VARSQMIESA-L	559.75840	(2S,3R,4E)-2-(dodecanoylamino)-3-hydroxyoctadec-4-en-1-yl phosphate	N-(dodecanoyl)-sphing-4-enine-1-phosphate	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(=O)CCCCCCCCCCC	N-dodecanoylsphing-4-enine-1-phosphate	N-lauroylsphingosine 1-phosphate(2-)	CerP(d18:1/12:0)		chebi:57674		formula	C30H58NO6P
chebi:131342				1-[(9E)-octadecenoyl]glycerol		2,3-dihydroxypropyl elaidate	2,3-dihydroxypropyl (9E)-octadec-9-enoate	InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9+	C21H40O4	OC(CO)COC(=O)CCCCCCC/C=C/CCCCCCCC	1-[(9E)-octadec-9-enoyl]glycerol	1-[(E)-octadec-9-enoyl]glycerol	1-elaidoylglycerol	monoelaidin	RZRNAYUHWVFMIP-MDZDMXLPSA-N	356.541		chebi:35759		reaxys	1728978;	;formula	C21H40O4;	;pmid	19015726	8580338
chebi:99883				LSM-11262		RWDQACDHOIJVRL-WCZJQEMASA-N	CC(=O)N1[C@@H]2CN3C(=O)C=CC=C3[C@H]1[C@H]([C@@H]2CO)C(=O)NC4CCCC4	C19H25N3O4	359.420	InChI=1S/C19H25N3O4/c1-11(24)22-15-9-21-14(7-4-8-16(21)25)18(22)17(13(15)10-23)19(26)20-12-5-2-3-6-12/h4,7-8,12-13,15,17-18,23H,2-3,5-6,9-10H2,1H3,(H,20,26)/t13-,15-,17+,18+/m1/s1		chebi:46770		lincs	LSM-11262;	;formula	C19H25N3O4
chebi:103687				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide		594.765	C29H46N4O7S	PQVSIMSGGSSCRI-RBZJZWSTSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C	InChI=1S/C29H46N4O7S/c1-19-16-33(20(2)18-34)29(35)25-15-24(31(6)7)12-13-26(25)39-21(3)11-9-10-14-38-27(19)17-32(8)41(36,37)28-22(4)30-40-23(28)5/h12-13,15,19-21,27,34H,9-11,14,16-18H2,1-8H3/t19-,20+,21-,27+/m1/s1		chebi:24995		lincs	LSM-15031;	;formula	C29H46N4O7S
chebi:84098				O-linoleyl-L-carnitine		InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/b10-9-,13-12-/t23-/m1/s1	423.62910	C25H45NO4	Decadienylcarnitine	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	Octadecadienyl-L-carnitine	MJLXQSQYKZWZCB-DQFWFXSYSA-N	(3R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-4-(trimethylammonio)butanoate		chebi:85463		cas	36816-10-1;	;hmdb	HMDB06469;	;pmid	22806411;	;formula	C25H45NO4;	;reaxys	4007077
chebi:48523				2-[(2,6-dichlorobenzoyl)oxy]-3-[2-(2,6-dichlorophenyl)-6-quinolyl]propanoic acid		2-[(2,6-dichlorobenzoyl)oxy]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoic acid	OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)OC(=O)c1c(Cl)cccc1Cl	RIBLCKIMIXLBMP-UHFFFAOYSA-N	2-[(2,6-dichlorobenzoyl)oxy]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid	InChI=1S/C25H15Cl4NO4/c26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(24(31)32)34-25(33)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)	535.20174	C25H15Cl4NO4		chebi:33308	chebi:23697	chebi:25384		patent	EP1870402;	;formula	C25H15Cl4NO4
chebi:80158				Chloroxanthin		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCCC(C)(C)O	Hydroxyneurosporene	IWZRTQIXVDXLNL-PZKADDIDSA-N	556.90380	InChI=1S/C40H60O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17,19-21,23-27,29-30,41H,13,16,18,22,28,31-32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+	C40H60O				kegg	C15892;	;knapsack	C00000927;	;formula	C40H60O
chebi:88970				TG(18:1(9Z)/18:1(11Z)/18:1(9Z))[iso3]		TAG(54:3)	TG(18:1n9/18:1n7/18:1n9)	Tracylglycerol(18:1n9/18:1n7/18:1n9)	Triacylglycerol	TG(54:3)	1,3-bis[(9Z)-octadec-9-enoyloxy]propan-2-yl (11Z)-octadec-11-enoate	VCOQISMTLHMNRY-HGKIKGFLSA-N	TG(18:1/18:1/18:1)	TG(18:1w9/18:1w7/18:1w9)	TAG(18:1n9/18:1n7/18:1n9)	C57H104O6	TAG(18:1w9/18:1w7/18:1w9)	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OC(CCCCCCC/C=C\\CCCCCCCC)=O	885.434	1-Oleoyl-2-vaccenoyl-3-oleoyl-glycerol	Tracylglycerol(54:3)	InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h21,24-26,28-29,54H,4-20,22-23,27,30-53H2,1-3H3/b24-21-,28-25-,29-26-	Triglyceride	TAG(18:1/18:1/18:1)	Tracylglycerol(18:1w9/18:1w7/18:1w9)	Tracylglycerol(18:1/18:1/18:1)		chebi:17855		hmdb	HMDB10457;	;pmid	20671299;	;formula	C57H104O6
chebi:75803				A3'p5'A3'p5'A		InChI=1S/C30H37N15O16P2/c31-22-13-25(37-4-34-22)43(7-40-13)28-17(48)16(47)11(58-28)2-55-62(51,52)61-21-12(59-30(19(21)50)45-9-42-15-24(33)36-6-39-27(15)45)3-56-63(53,54)60-20-10(1-46)57-29(18(20)49)44-8-41-14-23(32)35-5-38-26(14)44/h4-12,16-21,28-30,46-50H,1-3H2,(H,51,52)(H,53,54)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1	CUJKPTPMTCNOKC-UQTMIEBXSA-N	(A3'p5')2A	adenylyl-(5'->3')-adenylyl-(5'->3')-adenosine	925.65320	C30H37N15O16P2	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](CO)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)O[C@H]([C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O				pmid	6181514;	;formula	C30H37N15O16P2
chebi:105007				4-[butyl(methyl)sulfamoyl]-N-[5-[(methylthio)methyl]-1,3,4-oxadiazol-2-yl]benzamide		CCCCN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)NC2=NN=C(O2)CSC	InChI=1S/C16H22N4O4S2/c1-4-5-10-20(2)26(22,23)13-8-6-12(7-9-13)15(21)17-16-19-18-14(24-16)11-25-3/h6-9H,4-5,10-11H2,1-3H3,(H,17,19,21)	398.503	C16H22N4O4S2	RMSGLOWQUXFIRR-UHFFFAOYSA-N		chebi:35358		lincs	LSM-16370;	;formula	C16H22N4O4S2
chebi:116179				5-(4-methylphenyl)-2H-tetrazole		BCCJIAZPYBJASR-UHFFFAOYSA-N	160.176	InChI=1S/C8H8N4/c1-6-2-4-7(5-3-6)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)	CC1=CC=C(C=C1)C2=NNN=N2	C8H8N4				lincs	LSM-27635;	;formula	C8H8N4
chebi:33120				boroxin		B1OBOBO1	InChI=1S/B3H3O3/c1-4-2-6-3-5-1/h1-3H	boroxin	cyclotriboroxane	1,3,5,2,4,6-trioxatriborinane	boroxine	BRTALTYTFFNPAC-UHFFFAOYSA-N	83.45502	B3H3O3				cas	289-56-5;	;gmelin	2241;	;formula	B3H3O3
chebi:70105				N-trans-sinapoyltyramine		InChI=1S/C19H21NO5/c1-24-16-11-14(12-17(25-2)19(16)23)5-8-18(22)20-10-9-13-3-6-15(21)7-4-13/h3-8,11-12,21,23H,9-10H2,1-2H3,(H,20,22)/b8-5+	(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide	343.37370	COc1cc(cc(OC)c1O)\\C=C\\C(=O)NCCc1ccc(O)cc1	IEDBNTAKVGBZEP-VMPITWQZSA-N	C19H21NO5		chebi:24689		pmid	21158422;	;formula	C19H21NO5
chebi:31917				Norchelerythrine		JGUNQXPMULKFNY-UHFFFAOYSA-N	InChI=1S/C20H15NO4/c1-22-16-6-5-12-13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21-9-15(12)20(16)23-2/h3-9H,10H2,1-2H3	C20H15NO4	Norchelerythrine	COc1ccc2c(cnc3c2ccc2cc4OCOc4cc32)c1OC	333.338				cas	6900-99-8;	;kegg	C12226;	;knapsack	C00024655;	;formula	C20H15NO4
chebi:64762				dehydroergosterol		(3beta,22E)-ergosta-5,7,9(11),22-tetraen-3-ol	QSVJYFLQYMVBDR-CMNOFMQQSA-N	[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)\\C=C\\[C@H](C)C(C)C	InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,14,18-20,22,24-25,29H,11-13,15-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,27-,28+/m0/s1	delta(5,7,9(11)22)-Ergostatetraen-3-ol	Ergosta-5,7,9(11),22-tetraen-3beta-ol	(22E)-ergosta-5,7,9(11),22-tetraen-3beta-ol	394.63250	C28H42O		chebi:35348		cas	516-85-8;	;reaxys	3218613;	;pmid	21689253	19450500	19010302	21740003	19019985	21470123	21291873	20798830	21536756	22372891	20070610	21181715	17439666	19477318	21110944	22162133;	;formula	C28H42O;	;lipid_maps_instance	LMST01031023
chebi:130324				LSM-41873		C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC	KKWAEGUSNQIREC-QOVBHOHNSA-N	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20-,21+,22+/m1/s1	473.563		chebi:24995		lincs	LSM-41873;	;formula	C25H35N3O6
chebi:58448				L-thyroxine zwitterion		C15H11I4NO4	XUIIKFGFIJCVMT-LBPRGKRZSA-N	(2S)-2-ammonio-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate	[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O	InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1	776.87000	L-thyroxine				formula	C15H11I4NO4
chebi:100724				LSM-12098		CCC1=CSC(=N1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C=CC)CO	InChI=1S/C19H21N3OS/c1-3-5-13-6-8-14(9-7-13)18-16(10-20)22(17(18)11-23)19-21-15(4-2)12-24-19/h3,5-9,12,16-18,23H,4,11H2,1-2H3/t16-,17-,18+/m0/s1	339.456	SLFKQKCTISPXPS-OKZBNKHCSA-N	C19H21N3OS				lincs	LSM-12098;	;formula	C19H21N3OS
chebi:109812				N-[amino-[2-(1H-indol-3-yl)ethylimino]methyl]-4-chlorobenzamide		C1=CC=C2C(=C1)C(=CN2)CCN=C(N)NC(=O)C3=CC=C(C=C3)Cl	340.807	C18H17ClN4O	InChI=1S/C18H17ClN4O/c19-14-7-5-12(6-8-14)17(24)23-18(20)21-10-9-13-11-22-16-4-2-1-3-15(13)16/h1-8,11,22H,9-10H2,(H3,20,21,23,24)	IRSKWUPUVXQPMX-UHFFFAOYSA-N				lincs	LSM-21240;	;formula	C18H17ClN4O
chebi:96571				(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-phenylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		407.506	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3)O[C@H]1CN(C)C)[C@H](C)CO	C24H29N3O3	InChI=1S/C24H29N3O3/c1-17-14-27(18(2)16-28)24(29)21-12-20(11-10-19-8-6-5-7-9-19)13-25-23(21)30-22(17)15-26(3)4/h5-9,12-13,17-18,22,28H,14-16H2,1-4H3/t17-,18+,22-/m0/s1	QMORQNHXMKKFEQ-SVMVAKDDSA-N		chebi:35618		lincs	LSM-7950;	;formula	C24H29N3O3
chebi:110695				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C22H32F3N3O4/c1-14-11-28(9-8-22(23,24)25)15(2)13-32-19-10-17(26-16(3)29)6-7-18(19)21(30)27(4)12-20(14)31-5/h6-7,10,14-15,20H,8-9,11-13H2,1-5H3,(H,26,29)/t14-,15+,20-/m1/s1	459.503	C22H32F3N3O4	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	FSHTZNFJOZLSSX-QEEYODRMSA-N		chebi:24995		lincs	LSM-22140;	;formula	C22H32F3N3O4
chebi:102785				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		InChI=1S/C30H34N6O4S/c1-19-14-36(15-21-12-31-18-32-13-21)20(2)17-40-25-10-9-22(11-23(25)30(38)35(3)16-26(19)39-4)33-28(37)29-34-24-7-5-6-8-27(24)41-29/h5-13,18-20,26H,14-17H2,1-4H3,(H,33,37)/t19-,20-,26-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CN=CN=C5	C30H34N6O4S	AMMFZKQUXZGGMQ-DYLHXGEVSA-N	574.696		chebi:24995		lincs	LSM-14131;	;formula	C30H34N6O4S
chebi:83129				syn-(1R,4S,9R)-isopyrazam		XTDZGXBTXBEZDN-HEHGZKQESA-N	C20H23F2N3O	3-(difluoromethyl)-N-[(1R,4S,9R)-9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-1-methyl-1H-pyrazole-4-carboxamide	InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26)/t12-,13-,16+/m0/s1	CC(C)[C@@H]1[C@H]2CC[C@@H]1c1c2cccc1NC(=O)c1cn(C)nc1C(F)F	359.41290		chebi:83128		formula	C20H23F2N3O
chebi:90938				DASKALRSSGMP		KIMNIYLAEQGPTG-ULPCFHQZSA-N	1234.386	O=C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(=O)N[C@H](C(N1[C@H](C(=O)O)CCC1)=O)CCSC)=O)CO)=O)CO)=O)CCCNC(=N)N)=O)CCCCN)=O)C)=O)CCCCN)=O)CO)=O)C)[C@@H](N)CC(O)=O	Asp-Ala-Ser-Lys-Ala-Lys-Arg-Ser-Ser-Gly-Met-Pro	L-alpha-aspartyl-L-alanyl-L-seryl-L-lysyl-L-alanyl-L-lysyl-L-arginyl-L-seryl-L-serylglycyl-L-methionyl-L-proline	L-Asp-L-Ala-L-Ser-L-Lys-L-Ala-L-Lys-L-Arg-L-Ser-L-Ser-L-Gly-L-Met-L-Pro	C49H87N17O18S	InChI=1S/C49H87N17O18S/c1-25(57-40(75)27(52)20-37(71)72)39(74)63-33(23-68)45(80)62-28(10-4-6-15-50)42(77)58-26(2)38(73)60-29(11-5-7-16-51)43(78)61-30(12-8-17-55-49(53)54)44(79)65-34(24-69)46(81)64-32(22-67)41(76)56-21-36(70)59-31(14-19-85-3)47(82)66-18-9-13-35(66)48(83)84/h25-35,67-69H,4-24,50-52H2,1-3H3,(H,56,76)(H,57,75)(H,58,77)(H,59,70)(H,60,73)(H,61,78)(H,62,80)(H,63,74)(H,64,81)(H,65,79)(H,71,72)(H,83,84)(H4,53,54,55)/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1		chebi:15841		pmid	26405107;	;formula	C49H87N17O18S
chebi:101294				1-(2-methoxyphenyl)-3-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		484.589	C26H36N4O5	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C26H36N4O5/c1-17-14-29(3)18(2)16-35-22-12-11-19(13-20(22)25(31)30(4)15-24(17)34-6)27-26(32)28-21-9-7-8-10-23(21)33-5/h7-13,17-18,24H,14-16H2,1-6H3,(H2,27,28,32)/t17-,18+,24-/m0/s1	MQWQDAVBIBJDRV-RHGYRFJNSA-N		chebi:24995		lincs	LSM-12660;	;formula	C26H36N4O5
chebi:84628				2-amino-cPuMP		(4aR,6R,7R,7aS)-6-(2-amino-9H-purin-9-yl)-2,7-dihydroxytetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one	C10H12N5O6P	InChI=1S/C10H12N5O6P/c11-10-12-1-4-8(14-10)15(3-13-4)9-6(16)7-5(20-9)2-19-22(17,18)21-7/h1,3,5-7,9,16H,2H2,(H,17,18)(H2,11,12,14)/t5-,6-,7-,9-/m1/s1	ZZUVWWINFTZMGV-JXOAFFINSA-N	2-NH2-cPuMP	2-aminopurine riboside-3',5'-cyclic monophosphate	Nc1ncc2ncn([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c2n1	329.20590	2-amino-9beta-D-ribofuranosylpurine cyclic 3',5'-phosphate		chebi:19834	chebi:18375		pmid	24605759;	;formula	C10H12N5O6P;	;reaxys	8165713
chebi:94988				N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide		C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=C(C=CC=C3Cl)Cl	InChI=1S/C15H11Cl2NO3/c16-10-2-1-3-11(17)14(10)15(19)18-7-9-4-5-12-13(6-9)21-8-20-12/h1-6H,7-8H2,(H,18,19)	324.159	C15H11Cl2NO3	NMKJFZCBCIUYHI-UHFFFAOYSA-N				lincs	LSM-6212;	;formula	C15H11Cl2NO3
chebi:16591		chebi:15283	chebi:9862		all-trans-undecaprenol		C55H90O	767.30250	(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-ol	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CO	TXKJNHBRVLCYFX-RDQGWRCRSA-N	Undecaprenol	InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+	all-trans-undecaprenol		chebi:77396	chebi:27191		cas	15575-14-1;	;kegg	C01968;	;pmid	24990652;	;formula	C55H90O;	;lipid_maps_instance	LMPR03010007
chebi:103437				1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		KNZOATPLJIEOET-OYSWMMLKSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	C28H48N4O5	520.706	InChI=1S/C28H48N4O5/c1-19(2)29-28(35)31(8)17-26-20(3)16-32(21(4)18-33)27(34)24-15-23(30(6)7)12-13-25(24)37-22(5)11-9-10-14-36-26/h12-13,15,19-22,26,33H,9-11,14,16-18H2,1-8H3,(H,29,35)/t20-,21-,22-,26+/m0/s1		chebi:24995		lincs	LSM-14781;	;formula	C28H48N4O5
chebi:30416				astatine(.)		[At]	At	At(.)	RYXHOMYVWAEKHL-UHFFFAOYSA-N	InChI=1S/At	astatine(.)	monoastatine	210.00000				cas	7440-68-8;	;gmelin	40440;	;formula	At
chebi:99652				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-6-oxo-1-propyl-7-(5-pyrimidinyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester		384.430	CCCN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CN=CN=C4)[C@H]([C@@H]1C(=O)OC)CO	XIODHUUFDRNNKZ-XYVMCAHJSA-N	InChI=1S/C20H24N4O4/c1-3-6-23-17-14(15(10-25)18(23)20(27)28-2)9-24-16(17)5-4-13(19(24)26)12-7-21-11-22-8-12/h4-5,7-8,11,14-15,17-18,25H,3,6,9-10H2,1-2H3/t14-,15-,17+,18-/m1/s1	C20H24N4O4		chebi:46874		lincs	LSM-11031;	;formula	C20H24N4O4
chebi:60366				1-(3-O-sulfo-beta-D-galactosyl)-N-palmitoylsphingosine		CJGVDSGIQZDLDO-PHLJAKBWSA-N	1-(3-O-sulfo-beta-D-galactosyl)-N-hexadecanoylsphingosine	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	C16 Sulfatide	(3'-sulfo)Galbeta-Cer(d18:1/16:0)	sulfatide C16:0	N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}hexadecanamide	C40H77NO11S	780.10400	InChI=1S/C40H77NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-50-40-38(46)39(52-53(47,48)49)37(45)35(31-42)51-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-46H,3-26,28,30-32H2,1-2H3,(H,41,44)(H,47,48,49)/b29-27+/t33-,34+,35+,37-,38+,39-,40+/m0/s1		chebi:18318	chebi:18390		hmdb	HMDB12313;	;pmid	16314439	22820602;	;formula	C40H77NO11S;	;lipid_maps_instance	LMSP06020002
chebi:24318				glutamine family amino acid		glutamine family amino acids		chebi:83813	chebi:15705		pmid	20716061;	;formula	
chebi:62249				N-acetyl-D-fucosaminyl undecaprenyl diphosphate(2-)		C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@H]1O	N-acetyl-D-fucosaminyl undecaprenyl diphosphate	2-acetamido-2,6-dideoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-galactopyranose	2-acetamido-2,6-dideoxy-D-galactosyl undecaprenyl diphosphate	InChI=1S/C63H105NO11P2/c1-47(2)25-15-26-48(3)27-16-28-49(4)29-17-30-50(5)31-18-32-51(6)33-19-34-52(7)35-20-36-53(8)37-21-38-54(9)39-22-40-55(10)41-23-42-56(11)43-24-44-57(12)45-46-72-76(68,69)75-77(70,71)74-63-60(64-59(14)65)62(67)61(66)58(13)73-63/h25,27,29,31,33,35,37,39,41,43,45,58,60-63,66-67H,15-24,26,28,30,32,34,36,38,40,42,44,46H2,1-14H3,(H,64,65)(H,68,69)(H,70,71)/p-2/b48-27+,49-29+,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-,57-45-/t58-,60-,61+,62-,63?/m1/s1	1112.43950	2-acetamido-2,6-dideoxy-D-galactosyl undecaprenyl diphosphate(2-)	PTRCKQFHHUDBPZ-YOZHXUPDSA-L	C63H103NO11P2				formula	C63H103NO11P2
chebi:38158				3-hydroxymugineic acid		C12H20N2O9	QPIOQLJXMZWNFJ-PQFOHKHZSA-N	3-hydroxymugineic acid	3-HMA	336.29528	InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/t5-,6-,7+,8-,9-/m0/s1	O[C@@H](CN1C[C@@H](O)[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O	4-[(2S,3R)-2-carboxy-3-hydroxyazetidin-1-yl]-N-[(3S)-3-carboxy-3-hydroxypropyl]-L-allothreonine		chebi:25427		cas	74235-23-7;	;formula	C12H20N2O9
chebi:62565				sialodecaosylceramide		sialodecaosylceramides		chebi:28892		formula	
chebi:111797				1-(4-fluorophenyl)-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	535.611	VBGZKSFWINXWAF-KYTVRQNUSA-N	InChI=1S/C29H34FN5O4/c1-19-15-35(20(2)18-36)28(37)24-5-4-6-25(33-29(38)32-23-9-7-22(30)8-10-23)27(24)39-26(19)17-34(3)16-21-11-13-31-14-12-21/h4-14,19-20,26,36H,15-18H2,1-3H3,(H2,32,33,38)/t19-,20-,26+/m1/s1	C29H34FN5O4				lincs	LSM-23210;	;formula	C29H34FN5O4
chebi:58539				L-dehydroascorbate		C6H5O6	OC[C@H](O)[C-]1OC(=O)C(=O)C1=O	InChI=1S/C6H5O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-8H,1H2/q-1/t2-/m0/s1	L-dehydroascorbic acid(1-)	173.10030	L-dehydroascorbate	dehydroascorbate	L-dehydroascorbate anion	dehydro-L-ascorbate	OESHPIGALOBJLM-REOHCLBHSA-N	2-[(1S)-1,2-dihydroxyethyl]-3,4,5-trioxotetrahydrofuran-2-ide				reaxys	5562275;	;formula	C6H5O6;	;pmid	9506998
chebi:83608				(R)-fenticonazole nitrate		C24H21Cl2N3O4S	1-[(2R)-2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]-1H-imidazole nitrate	InChI=1S/C24H20Cl2N2OS.HNO3/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20;2-1(3)4/h1-14,17,24H,15-16H2;(H,2,3,4)/t24-;/m0./s1	O[N+]([O-])=O.Clc1ccc([C@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1	518.41200	FJNRUWDGCVDXLU-JIDHJSLPSA-N				formula	C24H21Cl2N3O4S
chebi:115755				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		NCNZCRGMWPPFEB-SPYBWZPUSA-N	InChI=1S/C21H33N3O6S/c1-7-20(25)24-11-14(2)19(29-5)12-23(4)21(26)17-9-8-16(22-31(6,27)28)10-18(17)30-13-15(24)3/h8-10,14-15,19,22H,7,11-13H2,1-6H3/t14-,15-,19-/m1/s1	CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C	C21H33N3O6S	455.570		chebi:24995		lincs	LSM-27212;	;formula	C21H33N3O6S
chebi:91811				(3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid		HDACQVRGBOVJII-QJUJLUFUSA-N	416.511	InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20?/m0/s1	C23H32N2O5	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3CC2C(=O)O		chebi:16670		lincs	LSM-1717;	;formula	C23H32N2O5
chebi:115026				N-[(5-chloro-2-thiophenyl)methyl]-5-[(2,6-difluorophenoxy)methyl]-3-isoxazolecarboxamide		InChI=1S/C16H11ClF2N2O3S/c17-14-5-4-10(25-14)7-20-16(22)13-6-9(24-21-13)8-23-15-11(18)2-1-3-12(15)19/h1-6H,7-8H2,(H,20,22)	QHVKHHNGMOCGQQ-UHFFFAOYSA-N	C16H11ClF2N2O3S	C1=CC(=C(C(=C1)F)OCC2=CC(=NO2)C(=O)NCC3=CC=C(S3)Cl)F	384.787		chebi:35618		lincs	LSM-26488;	;formula	C16H11ClF2N2O3S
chebi:21183				ICR-170		PWGOWIIEVDAYTC-UHFFFAOYSA-N	acridine mustard	N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)-N-ethylpropane-1,3-diamine dihydrochloride	N-(2-chloroethyl)-N'-(6-chloro-2-methoxy-9-acridinyl)-N-ethyl-1,3-propanediamine dihydrochloride	InChI=1S/C21H25Cl2N3O.2ClH/c1-3-26(12-9-22)11-4-10-24-21-17-7-5-15(23)13-20(17)25-19-8-6-16(27-2)14-18(19)21;;/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,25);2*1H	Cl[H].Cl[H].CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12	ICR 170	C21H27Cl4N3O	479.26950				cas	146-59-8;	;formula	C21H27Cl4N3O
chebi:16580		chebi:7296	chebi:12601	chebi:21736		N-hydroxy-4-aminobiphenyl		N-hydroxy-[1,1'-biphenyl]-4-amine	185.222	MYVLYOJYVMLSFA-UHFFFAOYSA-N	N-1,1'-biphenyl-4-ylhydroxylamine	4-hydroxyaminobiphenyl	C12H11NO	4-hydroxylaminobiphenyl	N-4-biphenylylhydroxylamine	C1(C2=CC=CC=C2)=CC=C(C=C1)NO	N-Hydroxy-4-aminobiphenyl	InChI=1S/C12H11NO/c14-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H	4-biphenylhydroxylamine		chebi:22496		cas	6810-26-0;	;kegg	C03622;	;reaxys	2639597;	;formula	C12H11NO;	;pmid	16970317	647655	1600616	24881456
chebi:92581				1-[3-[(5-bromo-2-pyridinyl)-(phenylmethyl)amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea		C1=CC=C(C=C1)CN(CCCNC(=S)NCCCC2=CN=CN2)C3=NC=C(C=C3)Br	487.460	JSFKWPGDWYVELH-UHFFFAOYSA-N	C22H27BrN6S	InChI=1S/C22H27BrN6S/c23-19-9-10-21(27-14-19)29(16-18-6-2-1-3-7-18)13-5-12-26-22(30)25-11-4-8-20-15-24-17-28-20/h1-3,6-7,9-10,14-15,17H,4-5,8,11-13,16H2,(H,24,28)(H2,25,26,30)				lincs	LSM-2728;	;formula	C22H27BrN6S
chebi:99470				LSM-10849		SHOKCNHESYLQAS-BALWLHIASA-N	557.103	C29H33ClN2O5S	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO	InChI=1S/C29H33ClN2O5S/c1-20-16-32(21(2)18-33)29(34)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-37-28(20)17-31(3)38(35,36)24-14-12-23(30)13-15-24/h4-15,20-21,28,33H,16-19H2,1-3H3/t20-,21+,28+/m0/s1		chebi:35358		lincs	LSM-10849;	;formula	C29H33ClN2O5S
chebi:9023		chebi:244416		santamarin		[H][C@@]12[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@]1(C)[C@H](O)CC=C2C	PLSSEPIRACGCBO-PFFFPCNUSA-N	santamarine	C15H20O3	Balchanin	(+)-santamarine	santamarin	248.31750	InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1	(3aS)-2,3,3abeta,4,5,5a,6,7,9abeta,9balpha-Decahydro-6alpha-hydroxy-5aalpha,9-dimethyl-3-methylenenaphtho[1,2-b]furan-2-one	(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one	Santamarin	(3aS,5aR,6R,9aS,9bS)-6-Hydroxy-5a,9-dimethyl-3-methylene-3a,4,5,5a,6,7,9a,9b-octahydro-3H-naphtho[1,2-b]furan-2-one	(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,5a,6,7,9a,9b-octahydronaphtho[1,2-b]furan-2(3H)-one		chebi:37667		cas	4290-13-5;	;kegg	C09544;	;formula	C15H20O3	248.31750;	;beilstein	1287299;	;pmid	6476889;	;knapsack	C00003363
chebi:118886				3,5-dichloro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]ethyl]benzamide		C22H25Cl2N3O4	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NC(=O)CC3=CC=CC=N3	InChI=1S/C22H25Cl2N3O4/c23-15-9-14(10-16(24)11-15)22(30)26-8-6-18-4-5-19(20(13-28)31-18)27-21(29)12-17-3-1-2-7-25-17/h1-3,7,9-11,18-20,28H,4-6,8,12-13H2,(H,26,30)(H,27,29)/t18-,19-,20+/m1/s1	KCRDNBZRFZAOKR-AQNXPRMDSA-N	466.358				lincs	LSM-30335;	;formula	C22H25Cl2N3O4
chebi:2590				Alkylnitrile		26.017	CNR	[*]C#N	Alkylnitrile				kegg	C01887;	;formula	CNR
chebi:100274				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C28H29N3O5	ZFEMWODPVTXMHX-JZEPBHRJSA-N	InChI=1S/C28H29N3O5/c32-17-25-27-23(14-21(35-25)15-26(33)30-12-10-18-5-2-1-3-6-18)22-13-20(8-9-24(22)36-27)31-28(34)19-7-4-11-29-16-19/h1-9,11,13,16,21,23,25,27,32H,10,12,14-15,17H2,(H,30,33)(H,31,34)/t21-,23-,25+,27+/m0/s1	487.548	C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCCC5=CC=CC=C5				lincs	LSM-11649;	;formula	C28H29N3O5
chebi:67403				6'-desmethylcandidusin B		COc1c(cc(O)c2c1oc1cc(O)c(O)cc21)-c1ccc(O)c(O)c1	3-(3,4-dihydroxyphenyl)-4-methoxydibenzo[b,d]furan-1,7,8-triol	354.31030	C19H14O7	WWDZIQMPRWVASF-UHFFFAOYSA-N	InChI=1S/C19H14O7/c1-25-18-9(8-2-3-11(20)12(21)4-8)5-15(24)17-10-6-13(22)14(23)7-16(10)26-19(17)18/h2-7,20-24H,1H3		chebi:35618		pmid	21510637;	;formula	C19H14O7;	;reaxys	8084116
chebi:90887				2-hydroxy-6-oxo-2,4-heptadienoate		OC(=CC=CC(=O)C)C([O-])=O	HVZGWILTESYJSP-UHFFFAOYSA-M	InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/p-1	2-hydroxy-6-oxohepta-2,4-dienoate	C7H7O4	2-hydroxy-6-ketohepta-2,4-dienoate	2-hydroxy-6-keto-2,4-heptadienoate	155.128	2-hydroxy-6-oxo-2,4-heptadienoate		chebi:35976	chebi:36059		pmid	16347440	238971;	;metacyc	CPD-8782;	;formula	C7H7O4;	;reaxys	23974989
chebi:84229				2,6,10,14-tetramethylheptadecane		CIGFWENQAXVDOM-UHFFFAOYSA-N	InChI=1S/C21H44/c1-7-11-19(4)14-9-15-21(6)17-10-16-20(5)13-8-12-18(2)3/h18-21H,7-17H2,1-6H3	C21H44	296.57410	CCCC(C)CCCC(C)CCCC(C)CCCC(C)C	2,6,10,14-tetramethylheptadecane		chebi:83563		cas	18344-37-1;	;reaxys	2427484;	;formula	C21H44;	;pmid	25518943
chebi:93139				LSM-3450		CC(C)(C)S(=O)(=O)C(=CC1=CC=CN1S(=O)(=O)C2=CC=CC=C2)C#N	InChI=1S/C17H18N2O4S2/c1-17(2,3)24(20,21)16(13-18)12-14-8-7-11-19(14)25(22,23)15-9-5-4-6-10-15/h4-12H,1-3H3	C17H18N2O4S2	378.469	NFSCUWRBWSSYFF-UHFFFAOYSA-N		chebi:35358		lincs	LSM-3450;	;formula	C17H18N2O4S2
chebi:41539		chebi:59538		1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine		(15Z)-N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}tetracos-15-enamide	C24:1 mono-sulfo galactosyl(beta) ceramide (d18:1/24:1)	(15Z)-N-((1S,2R,3E)-2-HYDROXY-1-{[(3-O-SULFO-BETA-D-GALACTOPYRANOSYL)OXY]METHYL}HEPTADEC-3-ENYL)TETRACOS-15-ENAMIDE	(3'-sulfo)Galbeta-Cer(d18:1/24:1(15Z))	(2S,3R,4E)-N-NERVONIC-1-[BETA-D-(3-SULFATE)-GALACTOPYRANOSYL]-2-AMINO-OCTADECENE-3-OL CIS-TETRACOSENOYL SULFATIDE	3-O-Sulfogalactosylceramide (d18:1/24:1(15Z))	3-O-sulfo-D-galactosyl-beta1-1'-N-nervonoyl-D-erythro-sphingosine	InChI=1S/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b18-17-,37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1	890.30100	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC	ZZQWQNAZXFNSEP-JCOQVFCVSA-N	C24:1 Sulfatide	C48H91NO11S	sulfatide C24:1		chebi:18318	chebi:18390		pdb	2AKR;	;hmdb	HMDB12318;	;pmid	16314439	20519644	25642819	22820602;	;formula	C48H91NO11S;	;lipid_maps_instance	LMSP06020015
chebi:61644				alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	alphaFuc->2betaGal->4betaGlcNAc->3(alphaFuc->2betaGal->4betaGlcNAc->6)betaGal->4betaGlcNAc->3betaGal->4betaGlc->Cer	Fucalpha1->2Galbeta1->4GlcNAcbeta1->3(Fucalpha1->2Galbeta1->4GlcNAcbeta1->6)Galbeta1->4GlcNAcbeta1->3Galbeta1->4Glcbeta1->Cer	alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	2054.09150	alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	C85H145N4O51R	(Gal)4 (Glc)1 (GlcNAc)3 (LFuc)2 (Cer)1	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)- N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphing-4-enine	N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer		chebi:62271	chebi:24121		kegg	G00079;	;pmid	6194883	60462	3944091;	;formula	C85H145N4O51R
chebi:118998				1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-[4-(trifluoromethyl)phenyl]urea		C21H26F3N3O4	441.445	C1CCN(CC1)C(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	WYLNQZCZILOHII-SQNIBIBYSA-N	InChI=1S/C21H26F3N3O4/c22-21(23,24)14-4-6-15(7-5-14)25-20(30)26-17-9-8-16(31-18(17)13-28)12-19(29)27-10-2-1-3-11-27/h4-9,16-18,28H,1-3,10-13H2,(H2,25,26,30)/t16-,17+,18+/m1/s1				lincs	LSM-30447;	;formula	C21H26F3N3O4
chebi:75982				poly[d(GA)]		poly[GA]	poly[d(5'-GA-3')]	poly(GA)	H2O.(C20H24N10O11P2)n		chebi:75980		pmid	7509814;	;formula	H2O.(C20H24N10O11P2)n
chebi:124973				1-[(1R)-1'-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-(2-pyridinyl)ethanone		CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)CC5CCCCC5)C(=O)CC6=CC=CC=N6)CO	InChI=1S/C30H38N4O3/c1-32-25-15-23(37-2)11-12-24(25)28-29(32)26(17-35)34(27(36)14-22-10-6-7-13-31-22)20-30(28)18-33(19-30)16-21-8-4-3-5-9-21/h6-7,10-13,15,21,26,35H,3-5,8-9,14,16-20H2,1-2H3/t26-/m0/s1	502.649	C30H38N4O3	ZFHQYZZRVZLCPM-SANMLTNESA-N				lincs	LSM-36433;	;formula	C30H38N4O3
chebi:17724		chebi:21455	chebi:41993	chebi:14173	chebi:7077	chebi:12426		N,N-dimethylglycine		N-Methylsarcosine	C4H9NO2	N,N-DIMETHYLGLYCINE	Dimethylglycine	N,N-Dimethylglycine	CN(C)CC(O)=O	InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)	FFDGPVCHZBVARC-UHFFFAOYSA-N	103.11980	(dimethylamino)acetic acid	2-(Dimethylamino)acetic acid	N,N-Dimethylaminoacetic acid	N,N-dimethylglycine		chebi:21766		cas	1118-68-9;	;pdbechem	DMG;	;kegg	C01026;	;hmdb	HMDB00092;	;formula	C4H9NO2;	;gmelin	82215;	;metacyc	DIMETHYL-GLYCINE;	;drugbank	DB02083;	;reaxys	1700261;	;pmid	21228267	22418088	22510294	17190852
chebi:89393				5-Tetradecenoic acid		5-Tetradecenoate	Physeteric acid	C(CCC/C=C/CCCCCCCC)(=O)O	AFGUVBVUFZMJMX-MDZDMXLPSA-N	Physoterate	C14H26O2	InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h9-10H,2-8,11-13H2,1H3,(H,15,16)/b10-9+	Physeterate	Physoteric acid	226.356	(5E)-tetradec-5-enoic acid		chebi:27208		cas	544-66-1;	;hmdb	HMDB00499;	;pmid	7586519	9812172	11486898;	;formula	C14H26O2
chebi:130288				LSM-41837		C[C@H]1C(=O)N(CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	415.484	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)11-10-16-8-9-18(28-4)19(30-16)13-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16+,18+,19+/m0/s1	HLSMAPUQSFTYPM-RGIVZKHGSA-N	C22H29N3O5		chebi:24995		lincs	LSM-41837;	;formula	C22H29N3O5
chebi:106586				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		477.598	C19H31N3O7S2	JGILLHKCGZDGGM-DEYYWGMASA-N	InChI=1S/C19H31N3O7S2/c1-13-10-22(31(6,26)27)14(2)12-29-17-8-7-15(20-30(5,24)25)9-16(17)19(23)21(3)11-18(13)28-4/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14-,18-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C		chebi:24995		lincs	LSM-17944;	;formula	C19H31N3O7S2
chebi:34356				3beta-Hydroxypregn-5-ene		QWUGXTUSOZVHEM-UZCUGSDUSA-N	302.495	InChI=1S/C21H34O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h5,14,16-19,22H,4,6-13H2,1-3H3/t14-,16-,17-,18-,19-,20+,21-/m0/s1	CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	3beta-Hydroxypregn-5-ene	C21H34O	5-Pregnen-3beta-ol				cas	2862-58-0;	;kegg	C14482;	;formula	C21H34O
chebi:110461				2-[(1S,3S,4aR,9aS)-6-[[(4-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		416.400	C21H21FN2O6	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)F)CO)CC(=O)O	InChI=1S/C21H21FN2O6/c22-11-1-3-12(4-2-11)23-21(28)24-13-5-6-17-15(7-13)16-8-14(9-19(26)27)29-18(10-25)20(16)30-17/h1-7,14,16,18,20,25H,8-10H2,(H,26,27)(H2,23,24,28)/t14-,16+,18-,20-/m0/s1	MPRUPAINZQILBH-HUOQQOJOSA-N				lincs	LSM-21908;	;formula	C21H21FN2O6
chebi:65688				cudranian 2		2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(4-hydroxybenzyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside	570.49820	6-p-hydroxybenzyl quercetin-7-O-beta-D-glucopyranoside	OC[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)c(O)c4)c(O)c(=O)c3c(O)c2Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	FDAISTOTWRLZRD-ISIWZGILSA-N	InChI=1S/C28H26O13/c29-10-19-22(34)24(36)26(38)28(41-19)40-17-9-18-20(21(33)14(17)7-11-1-4-13(30)5-2-11)23(35)25(37)27(39-18)12-3-6-15(31)16(32)8-12/h1-6,8-9,19,22,24,26,28-34,36-38H,7,10H2/t19-,22-,24+,26-,28-/m1/s1	C28H26O13		chebi:52144		pmid	19280148;	;formula	C28H26O13
chebi:75559				7-O-beta-D-glucosylisoscoparin		C28H32O16	isoscoparin 7-O-beta-D-glucoside	624.54410	isoscoparin 7-O-glucoside	(1S)-1,5-anhydro-1-[7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol	InChI=1S/C28H32O16/c1-40-13-4-9(2-3-10(13)31)12-5-11(32)18-14(41-12)6-15(43-28-26(39)24(37)21(34)17(8-30)44-28)19(22(18)35)27-25(38)23(36)20(33)16(7-29)42-27/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26-,27+,28-/m1/s1	OIGSSDJKYJBKMU-JFECCKQBSA-N	COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1		chebi:25401		formula	C28H32O16
chebi:104173				2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-[2-(4-morpholinyl)phenyl]acetamide		InChI=1S/C22H27ClN4O4/c1-26(15-22(29)25-18-13-16(23)7-8-20(18)30-2)14-21(28)24-17-5-3-4-6-19(17)27-9-11-31-12-10-27/h3-8,13H,9-12,14-15H2,1-2H3,(H,24,28)(H,25,29)	XZHFWCWADXWVLL-UHFFFAOYSA-N	C22H27ClN4O4	446.928	CN(CC(=O)NC1=CC=CC=C1N2CCOCC2)CC(=O)NC3=C(C=CC(=C3)Cl)OC				lincs	LSM-15537;	;formula	C22H27ClN4O4
chebi:107179				4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(phenylmethyl)butanamide		CC1CN(C2=C(O1)C=CC(=C2)Cl)C(=O)CCC(=O)NCC3=CC=CC=C3	C20H21ClN2O3	InChI=1S/C20H21ClN2O3/c1-14-13-23(17-11-16(21)7-8-18(17)26-14)20(25)10-9-19(24)22-12-15-5-3-2-4-6-15/h2-8,11,14H,9-10,12-13H2,1H3,(H,22,24)	SRUHLAUCYSWRSR-UHFFFAOYSA-N	372.846				lincs	LSM-18533;	;formula	C20H21ClN2O3
chebi:122063				2-[(2-cyclohexyl-4-quinazolinyl)thio]-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide		CC1=NON=C1NC(=O)CSC2=NC(=NC3=CC=CC=C32)C4CCCCC4	MBMXLACYDMNHQW-UHFFFAOYSA-N	InChI=1S/C19H21N5O2S/c1-12-17(24-26-23-12)21-16(25)11-27-19-14-9-5-6-10-15(14)20-18(22-19)13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,21,24,25)	C19H21N5O2S	383.469				lincs	LSM-33506;	;formula	C19H21N5O2S
chebi:67188				9-cis-beta-carotene		536.87260	C40H56	OENHQHLEOONYIE-BVZAMQQESA-N	9-cis-beta-carotene	InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+	CC(/C=C/C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C	9-cis-beta,beta-carotene				formula	C40H56
chebi:95683				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzamide		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3=CC=CC=C3)N=N2)[C@@H](C)CO	443.540	C23H33N5O4	KNHKBBCFGVHHOP-WFXMLNOXSA-N	InChI=1S/C23H33N5O4/c1-17-12-28(18(2)15-29)22(30)10-7-11-27-13-20(24-25-27)16-32-21(17)14-26(3)23(31)19-8-5-4-6-9-19/h4-6,8-9,13,17-18,21,29H,7,10-12,14-16H2,1-3H3/t17-,18-,21-/m0/s1		chebi:24995		lincs	LSM-7062;	;formula	C23H33N5O4
chebi:2804				Arborinine		InChI=1S/C16H15NO4/c1-17-10-7-5-4-6-9(10)14(18)13-11(17)8-12(20-2)16(21-3)15(13)19/h4-8,19H,1-3H3	COc1cc2n(C)c3ccccc3c(=O)c2c(O)c1OC	285.295	ATBZZQPALSPNMF-UHFFFAOYSA-N	C16H15NO4	Arborinine				cas	5489-57-6;	;kegg	C10643;	;knapsack	C00002137;	;formula	C16H15NO4
chebi:95117				carbamic acid [21-[2-(dimethylamino)ethylamino]-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester		CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O)OC	C32H48N4O8	InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)	616.747	KUFRQPKVAWMTJO-UHFFFAOYSA-N		chebi:24995		lincs	LSM-6382;	;formula	C32H48N4O8
chebi:131907				3-pyrones		pyran-3-ones		chebi:3992		formula	
chebi:62559				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-GlcpNAc-(1->3)-D-Galp		alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-(1->3)-D-galactose	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-D-GlcNAc-(1->3)-D-Gal	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-D-galactopyranose	InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)25(41-6)47-22-17(37)13(33)8(3-28)43-26(22)45-20-10(5-30)44-24(11(15(20)35)27-7(2)31)46-21-14(34)9(4-29)42-23(40)19(21)39/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+,21-,22+,23?,24?,25-,26-/m0/s1	C26H45NO20	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]2CO)O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-D-galactopyranose	691.63020	ONYHOCMLLIYKMB-RMWDLJNXSA-N				pmid	3042008;	;formula	C26H45NO20
chebi:132730				triacylglycerol 45:4		C(C(OC(*)=O)COC(=O)*)OC(=O)*	TAG(45:4)	C48H84O6	TG 45:4	triacylglycerol(45:4)	TAG 45:4	173.101	TG(45:4)		chebi:17855		formula	C48H84O6
chebi:61318				cyanidin 3-O-beta-D-glucoside betaine		448.37690	C21H20O11	RKWHWFONKJEUEF-GQUPQBGVSA-N	cyanidin 3-O-beta-D-glucoside (OLD)	OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-7-hydroxychromenium-5-olate	InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/t16-,17-,18+,19-,21-/m1/s1		chebi:22798		formula	C21H20O11
chebi:38622				4-cyanophenol		4-Hydroxybenzoic acid nitrile	p-Hydroxybenzonitrile	119.12074	InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H	CVNOWLNNPYYEOH-UHFFFAOYSA-N	Oc1ccc(cc1)C#N	4-hydroxybenzonitrile	C7H5NO	p-Cyanophenol				beilstein	386130;	;cas	767-00-0;	;formula	C7H5NO
chebi:132253				12,18-didecarboxysirohaem		{3,3',3'',3'''-[(7S,8S,12S,13S)-8,13-bis(carboxymethyl)-3,8,13,17-tetramethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetra(propanoato)(2-)}iron	828.644	InChI=1S/C40H46N4O12.Fe/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27;/h13-16,23-24H,5-12,17-18H2,1-4H3,(H8,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56);/q;+2/p-2/t23-,24-,39+,40+;/m1./s1	JJIIPBCQUZPJAW-MQNDWNIASA-L	C=12[N+]3=C(C=C4N5C(=CC6=[N+]7C(=CC=8N(C(C1)=C(C8CCC(O)=O)C)[Fe-2]537)C(=C6C)CCC(=O)O)[C@H]([C@@]4(CC(=O)O)C)CCC(O)=O)[C@H]([C@@]2(CC(O)=O)C)CCC(O)=O	C40H44FeN4O12				pmid	24669201;	;formula	C40H44FeN4O12;	;metacyc	CPD-17068
chebi:111483				3-(1,3-benzodioxol-5-yl)-1-[[(2S,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		DFCREXDAKHJSKD-YGKZAACZSA-N	InChI=1S/C26H34N4O6/c1-16-12-30(17(2)14-31)25(32)19-7-6-8-20(28(3)4)24(19)36-23(16)13-29(5)26(33)27-18-9-10-21-22(11-18)35-15-34-21/h6-11,16-17,23,31H,12-15H2,1-5H3,(H,27,33)/t16-,17+,23+/m0/s1	C26H34N4O6	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO	498.572				lincs	LSM-22939;	;formula	C26H34N4O6
chebi:79476				3-Amino-6H-dibenzo[b,d]pyran-6-one		YQQVBNFLJJKBGW-UHFFFAOYSA-N	Nc1ccc2c(c1)oc(=O)c1ccccc21	211.21610	InChI=1S/C13H9NO2/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h1-7H,14H2	C13H9NO2				kegg	C14952;	;formula	C13H9NO2
chebi:5606				Hallactone A		WXJASYTWXBVSQZ-UOMNFSLCSA-N	C19H22O6	346.375	InChI=1S/C19H22O6/c1-7(2)12-8-5-10-14-18(3,9(8)6-11(20)24-12)16-13(25-16)15(21)19(14,4)17(22)23-10/h6-7,10,13-16,21H,5H2,1-4H3/t10-,13+,14-,15+,16+,18-,19-/m1/s1	Hallactone A	CC(C)c1oc(=O)cc2c1C[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O				cas	41787-72-8;	;kegg	C09104;	;knapsack	C00000276;	;formula	C19H22O6
chebi:86507				O-adipoyl-L-carnitine		289.32480	C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCC(O)=O	InChI=1S/C13H23NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h10H,4-9H2,1-3H3,(H-,15,16,17,18)/t10-/m1/s1	C13H23NO6	BSVHAXJKBCWVDA-SNVBAGLBSA-N	(3R)-3-[(5-carboxypentanoyl)oxy]-4-(trimethylazaniumyl)butanoate		chebi:75659	chebi:68568		formula	C13H23NO6
chebi:67616				4'-epichaetoviridin A		InChI=1S/C23H25ClO6/c1-6-11(2)7-8-14-9-15-16(10-29-14)18-17(20(26)12(3)13(4)25)22(28)30-23(18,5)21(27)19(15)24/h7-13,25H,6H2,1-5H3/b8-7+/t11-,12+,13+,23-/m0/s1	CC[C@H](C)\\C=C\\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)[C@@H](C)O)=C3C2=CO1	HWSQVPGTQUYLEQ-LYUOGRNPSA-N	432.89400	C23H25ClO6	(6aS)-5-chloro-9-[(2R,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6H-furo[2,3-h]isochromene-6,8(6aH)-dione		chebi:37581	chebi:35681	chebi:55380	chebi:51689		chemspider	25027080;	;reaxys	21577530;	;formula	C23H25ClO6;	;pmid	21548578
chebi:123214				N-[2-(3-methylphenoxy)ethyl]-5-(4-morpholinyl)-2-nitroaniline		InChI=1S/C19H23N3O4/c1-15-3-2-4-17(13-15)26-10-7-20-18-14-16(5-6-19(18)22(23)24)21-8-11-25-12-9-21/h2-6,13-14,20H,7-12H2,1H3	357.404	ZRDDDLMFVDMLDV-UHFFFAOYSA-N	CC1=CC(=CC=C1)OCCNC2=C(C=CC(=C2)N3CCOCC3)[N+](=O)[O-]	C19H23N3O4				lincs	LSM-34656;	;formula	C19H23N3O4
chebi:77296				1-(Z)-alk-1-enyl-2-acyl-sn-glycerol		OC[C@@H](CO\\C=C/[*])OC([*])=O	1-O-(Z)-alk-1-enyl-2-acyl-sn-glycerol	1-O-(1Z-alkenyl)-2-acyl-sn-glycerol	C6H8O4R2		chebi:77999	chebi:73320		formula	C6H8O4R2
chebi:88811				Suberylglycine		InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)	7-[(carboxymethyl)carbamoyl]heptanoic acid	Suberylglycin	C10H17NO5	231.246	C(CCCC(=O)O)CCC(=O)NCC(=O)O	HXATVKDSYDWTCX-UHFFFAOYSA-N		chebi:16180		cas	60317-54-6;	;hmdb	HMDB00953;	;pmid	8135611	10723193	2775902	7967471	2380628	2026685	947635	1327583;	;formula	C10H17NO5
chebi:118205				N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]ethyl]-2-(4-morpholinyl)acetamide		488.501	InChI=1S/C22H31F3N4O5/c23-22(24,25)15-1-3-16(4-2-15)27-21(32)28-18-6-5-17(34-19(18)14-30)7-8-26-20(31)13-29-9-11-33-12-10-29/h1-4,17-19,30H,5-14H2,(H,26,31)(H2,27,28,32)/t17-,18+,19-/m1/s1	LVBUYUBXUUEMDY-CEXWTWQISA-N	C1C[C@@H]([C@H](O[C@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	C22H31F3N4O5		chebi:22475		lincs	LSM-29654;	;formula	C22H31F3N4O5
chebi:67081				cannabigerolic acid		3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid	SEEZIOZEUUMJME-FOWTUZBSSA-N	CCCCCc1cc(O)c(C\\C=C(/C)CCC=C(C)C)c(O)c1C(O)=O	InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/b16-12+	360.48710	(E)-3-(3,7-Dimethyl-2,6-octadienyl)-2,4-dihydroxy-6-pentylbenzoic acid	C22H32O4		chebi:23778		formula	C22H32O4;	;cas	25555-57-1;	;patent	US2011038958	WO2009087351	WO2011017798	GB2468828	GB2456183	US2011021617;	;pmid	9862135	22495534	22802619	9607329	19704450	22766313	21726418	21532172	18283614	8663284	18303850;	;metacyc	CPD-7166;	;reaxys	2820770
chebi:58349				NADP(3-)		NADP trianion	XJLXINKUBYWONI-NNYOXOHSSA-K	C21H25N7O17P3	NADP(+)	2'-O-phosphonatoadenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] diphosphate}	740.38120	NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1				reaxys	4122171;	;formula	C21H25N7O17P3
chebi:103507				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		610.785	InChI=1S/C34H50N4O6/c1-23(2)35-34(42)37(6)21-31-24(3)20-38(25(4)22-39)33(41)29-19-28(36-32(40)18-27-13-8-7-9-14-27)15-16-30(29)44-26(5)12-10-11-17-43-31/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H,35,42)(H,36,40)/t24-,25-,26+,31+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	C34H50N4O6	JEEWDARUSPNTGW-PZTYDPALSA-N		chebi:24995		lincs	LSM-14851;	;formula	C34H50N4O6
chebi:88456				8,15-DiHETE		8,15-Dihydroxy-5,9,11,13-eicosatetraenoic acid	336.466	C20H32O4	8,15-Leukotriene B4	InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+	8,15-Dihydroxy-5,9,11,13-eicosatetraenoate	NNPWRKSGORGTIM-RCDCWWQHSA-N	8,15-Leukotriene B(4)	CCCCCC(/C=C/C=C\\C=C\\C(C/C=C\\CCCC(O)=O)O)O	(5Z,9E,11Z,13E)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid		chebi:26208	chebi:24654		cas	77667-08-4;	;hmdb	HMDB10219;	;pmid	21359215	8334154;	;formula	C20H32O4
chebi:107241				N-(5-fluoro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide		C15H12FNO3	InChI=1S/C15H12FNO3/c1-9-2-4-11(16)7-12(9)17-15(18)10-3-5-13-14(6-10)20-8-19-13/h2-7H,8H2,1H3,(H,17,18)	273.260	CC1=C(C=C(C=C1)F)NC(=O)C2=CC3=C(C=C2)OCO3	YPHZJQMDKAWHGU-UHFFFAOYSA-N				lincs	LSM-18595;	;formula	C15H12FNO3
chebi:104551				N-[(5R,6S,9R)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3CCCCC3)C)OC)C	YJDVPIUPODSEFW-DFIYOIEZSA-N	C27H43N3O4	473.649	InChI=1S/C27H43N3O4/c1-6-26(31)28-22-12-13-23-24(14-22)34-18-20(3)30(16-21-10-8-7-9-11-21)15-19(2)25(33-5)17-29(4)27(23)32/h12-14,19-21,25H,6-11,15-18H2,1-5H3,(H,28,31)/t19-,20+,25-/m0/s1		chebi:24995		lincs	LSM-15915;	;formula	C27H43N3O4
chebi:121908				N-[(2R,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		QCIRQJIZWMFOON-QYZOEREBSA-N	370.443	InChI=1S/C21H26N2O4/c24-13-19-18(22-21(26)15-5-6-15)8-7-17(27-19)11-20(25)23-10-9-14-3-1-2-4-16(14)12-23/h1-4,7-8,15,17-19,24H,5-6,9-13H2,(H,22,26)/t17-,18+,19+/m1/s1	C21H26N2O4	C1CC1C(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3				lincs	LSM-33351;	;formula	C21H26N2O4
chebi:88699				4-phenylbutanic acid-O-sulphate		InChI=1S/C10H12O5S/c11-10(15-16(12,13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,13,14)	C=1C=CC=CC1CCCC(OS(=O)(=O)O)=O	sulfo 4-phenylbutanoate	QSAHCHSSSJBMMN-UHFFFAOYSA-N	244.266	C10H12O5S		chebi:25704		hmdb	HMDB59983;	;pmid	22827565;	;formula	C10H12O5S
chebi:76160				ibuproxam		N-hydroxy-2-(4-isobutylphenyl)propanamide	CC(C)Cc1ccc(cc1)C(C)C(=O)NO	p-Isobutylhydratropohydroxamic acid	221.29550	N-hydroxy-2-[4-(2-methylpropyl)phenyl]propanamide	ibuproxamum	InChI=1S/C13H19NO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(15)14-16/h4-7,9-10,16H,8H2,1-3H3,(H,14,15)	ibuproxam	BYPIURIATSUHDW-UHFFFAOYSA-N	C13H19NO2		chebi:24650		wikipedia	Ibuproxam;	;kegg	D07268;	;formula	C13H19NO2;	;cas	53648-05-8;	;patent	GB2475359	WO9507076	US5840714;	;pmid	1424592	9863953	577862	6572296	2151373	8955484	15000431	8961164	1831108	19564147	2957156	7381734	7459042	7193032	12191690	2138957	2753938	577863;	;reaxys	2267673
chebi:106485				N-[(5S,6S,9S)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		C28H36FN5O5S	573.682	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)F	UCVSNTHCJARTNZ-CUVVAGTFSA-N	InChI=1S/C28H36FN5O5S/c1-19-13-34(14-21-7-6-8-22(29)11-21)20(2)17-39-25-12-23(31-40(36,37)27-16-32(3)18-30-27)9-10-24(25)28(35)33(4)15-26(19)38-5/h6-12,16,18-20,26,31H,13-15,17H2,1-5H3/t19-,20-,26+/m0/s1		chebi:24995		lincs	LSM-17843;	;formula	C28H36FN5O5S
chebi:43535				N-\{3-[4-(3-aminopropyl)piperazin-1-yl]propyl\}-3-nitro-5-(alpha-D-galactopyranosyl)benzamide		527.56818	[H]OC([H])([H])[C@@]1([H])O[C@]([H])(Oc2c([H])c(c([H])c(c2[H])[N+]([O-])=O)C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])N(C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]	N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-(alpha-D-galactopyranosyloxy)-5-nitrobenzamide	UEIGEWJJVQHIAX-MKQKURRLSA-N	InChI=1S/C23H37N5O9/c24-3-1-5-26-7-9-27(10-8-26)6-2-4-25-22(33)15-11-16(28(34)35)13-17(12-15)36-23-21(32)20(31)19(30)18(14-29)37-23/h11-13,18-21,23,29-32H,1-10,14,24H2,(H,25,33)/t18-,19+,20+,21-,23+/m1/s1	C23H37N5O9	N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-NITRO-5-(GALACTOPYRANOSYL)-ALPHA-BENZAMIDE		chebi:46943		pdbechem	J15;	;formula	C23H37N5O9
chebi:88158				1,4-naphthoquinone-2-carboxylic acid		202.163	C11H6O4	InChI=1S/C11H6O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5H,(H,14,15)	C=1(C(C2=C(C=CC=C2)C(C1)=O)=O)C(O)=O	1,4-dioxo-1,4-dihydronaphthalene-2-carboxylic acid	UZSCBEJDBQICON-UHFFFAOYSA-N	2-carboxy-1,4-naphthoquinone		chebi:132142	chebi:35951		reaxys	2644241;	;formula	C11H6O4;	;metacyc	CPD-18334
chebi:93024				7-butyl-8-[[4-(3-chlorophenyl)-1-piperazinyl]methyl]-1,3-dimethylpurine-2,6-dione		444.958	C22H29ClN6O2	CYKISVYTUCOJRU-UHFFFAOYSA-N	CCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C4=CC(=CC=C4)Cl	InChI=1S/C22H29ClN6O2/c1-4-5-9-29-18(24-20-19(29)21(30)26(3)22(31)25(20)2)15-27-10-12-28(13-11-27)17-8-6-7-16(23)14-17/h6-8,14H,4-5,9-13,15H2,1-3H3				lincs	LSM-3299;	;formula	C22H29ClN6O2
chebi:92682				1-[2-[2,5-dimethyl-1-(phenylmethyl)-3-pyrrolyl]-2-oxoethyl]pyrrolidine-2,5-dione		324.374	C19H20N2O3	CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)CN3C(=O)CCC3=O	JRESCQKIRPOOEM-UHFFFAOYSA-N	InChI=1S/C19H20N2O3/c1-13-10-16(17(22)12-21-18(23)8-9-19(21)24)14(2)20(13)11-15-6-4-3-5-7-15/h3-7,10H,8-9,11-12H2,1-2H3		chebi:76224		lincs	LSM-2859;	;formula	C19H20N2O3
chebi:46230				1,3-thiazole-4-carboxylic acid		C4H3NO2S	HMVYYTRDXNKRBQ-UHFFFAOYSA-N	InChI=1S/C4H3NO2S/c6-4(7)3-1-8-2-5-3/h1-2H,(H,6,7)	1,3-THIAZOLE-4-CARBOXYLIC ACID	[H]OC(=O)c1nc([H])sc1[H]	1,3-thiazole-4-carboxylic acid	129.13816		chebi:48652		pdbechem	TZO;	;formula	C4H3NO2S
chebi:45120				1-O-(1-O-hexadecanoyl-2-O-heptadecanoyl-sn-glycero-3-phosphono)-1D-myo-inositol		CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	825.05850	(2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(palmitoyloxy)propan-2-yl heptadecanoate	(2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(hexadecanoyloxy)propan-2-yl heptadecanoate	QVAGJHIIXLLVCI-KSGPIMHQSA-N	1-(1-hexadecanoyl-2-heptadecanoyl-sn-glycero-3-phosphono)-1D-myo-inositol	InChI=1S/C42H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(44)54-34(33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)32-52-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,37-42,45-49H,3-33H2,1-2H3,(H,50,51)/t34-,37-,38-,39+,40-,41-,42-/m1/s1	C42H81O13P		chebi:28874		pdb	1GZQ;	;formula	C42H81O13P
chebi:65845				1R,4S,6R-1,4-endoperoxy-bisabola-2,10-diene		InChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-14-12(4)8-15(13)17-16-14/h6,8,11,13-15H,5,7,9H2,1-4H3/t11-,13+,14-,15-/m0/s1	[H][C@@]1(C[C@@H]2OO[C@H]1C=C2C)[C@@H](C)CCC=C(C)C	LJPSCRDRIZSODI-ATGSNQNLSA-N	236.34990	(1R,4S,7R)-5-methyl-7-[(2S)-6-methylhept-5-en-2-yl]-2,3-dioxabicyclo[2.2.2]oct-5-ene	C15H24O2		chebi:25702		pmid	10836741	17252501;	;formula	C15H24O2
chebi:76591				(25R)-cholest-5-ene-3beta,26-diol		(25R)-cholest-5-ene-3beta,26-diol	5-cholestene-3beta,27-diol	(25R)-Cholest-5-ene-3beta,26-diol	(3beta,25R)-cholest-5-ene-3,26-diol	C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	FYHRJWMENCALJY-YSQMORBQSA-N	27-Hydroxycholesterol	402.65290	C27H46O2	Cholest-5-ene-3beta,27-diol	InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18-,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1	(25R)-26-hydroxycholesterol		chebi:17703		cas	20380-11-4;	;pmid	24370436	23168292	23951005	24288332	23850851	23041327	22281802	22652365	24269812	24210818	21546230	23111110	22884615	23246833;	;formula	C27H46O2;	;reaxys	3161261
chebi:115171				N-[(4S,7R,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CC3	OTZAREIZRHIYQA-WIEQDCTASA-N	431.526	C23H33N3O5	InChI=1S/C23H33N3O5/c1-14-11-26(22(28)17-6-7-17)15(2)13-31-20-9-8-18(24-16(3)27)10-19(20)23(29)25(4)12-21(14)30-5/h8-10,14-15,17,21H,6-7,11-13H2,1-5H3,(H,24,27)/t14-,15+,21+/m1/s1		chebi:24995		lincs	LSM-26631;	;formula	C23H33N3O5
chebi:81480				N1,N5,N10-Tri-(hydroxyferuloyl)-spermidine		YVLXSHWZFBDIEL-SRDSWEMOSA-N	COc1cc(\\C=C\\C(=O)NCCCCN(CCCNC(=O)\\C=C\\c2cc(O)c(O)c(OC)c2)C(=O)\\C=C\\c2cc(O)c(O)c(OC)c2)cc(O)c1O	721.75020	InChI=1S/C37H43N3O12/c1-50-29-20-23(17-26(41)35(29)47)7-10-32(44)38-13-4-5-15-40(34(46)12-9-25-19-28(43)37(49)31(22-25)52-3)16-6-14-39-33(45)11-8-24-18-27(42)36(48)30(21-24)51-2/h7-12,17-22,41-43,47-49H,4-6,13-16H2,1-3H3,(H,38,44)(H,39,45)/b10-7+,11-8+,12-9+	C37H43N3O12		chebi:24689		kegg	C18072;	;formula	C37H43N3O12
chebi:71316				(2R,4S)-2-methyl-2,4-dihydroxydihydrofuran-3-one		(R)-DHMF	C5H8O4	CCVJVKWZZMMBHB-WVZVXSGGSA-N	(2R,4S)-2-methyl-2,4-dihydroxydihydrofuran-3-one	InChI=1S/C5H8O4/c1-5(8)4(7)3(6)2-9-5/h3,6,8H,2H2,1H3/t3-,5+/m0/s1	132.11460	(2R,4S)-2,4-dihydroxy-2-methyldihydrofuran-3(2H)-one	C[C@@]1(O)OC[C@H](O)C1=O	1-deoxy-alpha-L-glycero-pento-2,3-diulo-2,5-furanose				reaxys	9845113;	;formula	C5H8O4;	;pmid	15350213
chebi:123147				2-[5-(4-butoxyphenyl)-2-tetrazolyl]-N-(2-furanylmethyl)acetamide		InChI=1S/C18H21N5O3/c1-2-3-10-25-15-8-6-14(7-9-15)18-20-22-23(21-18)13-17(24)19-12-16-5-4-11-26-16/h4-9,11H,2-3,10,12-13H2,1H3,(H,19,24)	355.392	CCCCOC1=CC=C(C=C1)C2=NN(N=N2)CC(=O)NCC3=CC=CO3	C18H21N5O3	JUHBAVDRLGEFCZ-UHFFFAOYSA-N				lincs	LSM-34589;	;formula	C18H21N5O3
chebi:98941				LSM-10320		C24H32N2O5S	460.588	UZINPKAPIFGTKL-PMAPCBKXSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	InChI=1S/C24H32N2O5S/c1-17-13-26(18(2)15-27)24(28)22-12-8-7-11-21(22)20-10-6-5-9-19(20)16-31-23(17)14-25(3)32(4,29)30/h5-12,17-18,23,27H,13-16H2,1-4H3/t17-,18-,23-/m1/s1				lincs	LSM-10320;	;formula	C24H32N2O5S
chebi:76256				1,2-diacyl-3-(6-O-acyl-beta-D-galactosyl)-sn-glycerol		Acylmono-beta-D-galactosyldiacylglycerol	C12H15O11R3	1,2-diacyl-3-(6-O-acyl-beta-D-galactosyl)-sn-glycerol	O[C@H]1[C@@H](O)[C@@H](COC([*])=O)O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O		chebi:49172		kegg	C06038;	;formula	C12H15O11R3;	;lipid_maps_instance	LMGL0501AE00
chebi:71421				alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->6)-beta-D-Glcp		beta-isomaltotriose	Glcalpha1-6Glcalpha1-6Glcbeta	OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	FBJQEBRMDXPWNX-OBEKGFCVSA-N	InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16-,17+,18+/m1/s1	alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->6)-beta-D-glucopyranose	Glca1-6Glca1-6Glcb	alpha-D-Glc-(1->6)-alpha-D-Glc-(1->6)-beta-D-Glc	504.43710	C18H32O16	alpha-D-glucosyl-(1->6)-alpha-D-glucosyl-(1->6)-beta-D-glucose				pmid	19443021	25568069;	;formula	C18H32O16
chebi:16460		chebi:26202	chebi:8319	chebi:14862		polyprenol phosphate		polyprenyl phosphate	polyprenol phosphates	C5H11O4P(C5H8)n	Polyprenyl phosphate		chebi:26250	chebi:26875		kegg	C01048;	;formula	C5H11O4P(C5H8)n
chebi:130186				1-[(3aS,4R,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-4-ylethanone		InChI=1S/C27H29N3O3/c1-29-24-7-6-20(19-4-3-5-21(15-19)33-2)16-23(24)27-22(25(29)17-31)10-13-30(27)26(32)14-18-8-11-28-12-9-18/h3-9,11-12,15-16,22,25,27,31H,10,13-14,17H2,1-2H3/t22-,25+,27-/m1/s1	C27H29N3O3	443.538	CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CC(=CC=C4)OC)C(=O)CC5=CC=NC=C5)CO	BUQGVIZHJOSDOL-BUALBWRZSA-N				lincs	LSM-41735;	;formula	C27H29N3O3
chebi:121736				N-[4-[3-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-2-hydroxypropoxy]phenyl]acetamide		CC1=C(C=C(C=C1)Cl)N2CCN(CC2)CC(COC3=CC=C(C=C3)NC(=O)C)O	CQJWMVQUXRHEJA-UHFFFAOYSA-N	InChI=1S/C22H28ClN3O3/c1-16-3-4-18(23)13-22(16)26-11-9-25(10-12-26)14-20(28)15-29-21-7-5-19(6-8-21)24-17(2)27/h3-8,13,20,28H,9-12,14-15H2,1-2H3,(H,24,27)	417.930	C22H28ClN3O3				lincs	LSM-33179;	;formula	C22H28ClN3O3
chebi:111341				4-(1H-indol-3-yl)butanoic acid [2-(4-amino-1,3-dimethyl-2,6-dioxo-5-pyrimidinyl)-2-oxoethyl] ester		C20H22N4O5	CN1C(=C(C(=O)N(C1=O)C)C(=O)COC(=O)CCCC2=CNC3=CC=CC=C32)N	AYSJAJQRWZRMLC-UHFFFAOYSA-N	398.413	InChI=1S/C20H22N4O5/c1-23-18(21)17(19(27)24(2)20(23)28)15(25)11-29-16(26)9-5-6-12-10-22-14-8-4-3-7-13(12)14/h3-4,7-8,10,22H,5-6,9,11,21H2,1-2H3				lincs	LSM-22797;	;formula	C20H22N4O5
chebi:32414				cis-parinarate		275.40578	octadeca-9c,11t,13t,15c-tetraenoate	(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoate	InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/p-1/b4-3-,6-5+,8-7+,10-9-	alpha-parinarate	IJTNSXPMYKJZPR-ZSCYQOFPSA-M	(Z,E,E,Z)-octadeca-9,11,13,15-tetraenoate	CC\\C=C/C=C/C=C/C=C\\CCCCCCCC([O-])=O	C18H27O2	9-cis,11-trans,13-trans,15-cis-octadecatetraenoate		chebi:76567	chebi:59203	chebi:57560		formula	C18H27O2
chebi:51626				5-chloromethylfluorescein diacetate		CMFDA	C25H17ClO7	InChI=1S/C25H17ClO7/c1-13(27)30-16-4-7-20-22(10-16)32-23-11-17(31-14(2)28)5-8-21(23)25(20)19-6-3-15(12-26)9-18(19)24(29)33-25/h3-11H,12H2,1-2H3	CC(=O)Oc1ccc2c(Oc3cc(OC(C)=O)ccc3C22OC(=O)c3cc(CCl)ccc23)c1	IPJDHSYCSQAODE-UHFFFAOYSA-N	5-(chloromethyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diyl diacetate	5-Chloromethylfluorescein diacetate	464.85098		chebi:47622		cas	136832-63-8;	;formula	C25H17ClO7
chebi:82577				Fusarenone X		Fusarenon-X	InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9-,11-,12-,13-,14-,15-,16-,17-/m1/s1	XGCUCFKWVIWWNW-UWKSZNKUSA-N	CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@]1(C)[C@@]21CO1	354.35180	C17H22O8		chebi:55517		cas	23255-69-8;	;kegg	C19583;	;formula	C17H22O8
chebi:75826				myricetin 3'-O-alpha-D-glucopyranoside		2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl alpha-D-glucopyranoside	OC[C@H]1O[C@H](Oc2cc(cc(O)c2O)-c2oc3cc(O)cc(O)c3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O	ZJYAVUPWMNHHEU-HXMKQQMYSA-N	C21H20O13	InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17,19,21-27,29-31H,5H2/t12-,15-,17+,19-,21+/m1/s1	480.37570		chebi:22390	chebi:28802		reaxys	10505545;	;formula	C21H20O13
chebi:27550		chebi:19913	chebi:1412		3,6-anhydro-D-glucose		162.14060	3,6-Anhydro-D-glucose	[H]C(=O)[C@]([H])(O)[C@@]1([H])OC[C@@H](O)[C@H]1O	C6H10O5	WZYRMLAWNVOIEX-SLPGGIOYSA-N	InChI=1S/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h1,3-6,8-10H,2H2/t3-,4+,5+,6+/m0/s1		chebi:17478		cas	7625-23-2;	;beilstein	82265;	;kegg	C06478;	;formula	C6H10O5
chebi:92954				2-[(1-methyl-2-benzimidazolyl)amino]-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one		InChI=1S/C20H23N5O/c1-25-15-9-3-2-7-13(15)22-19(25)23-18-21-14-8-6-10-16(26)17(14)20(24-18)11-4-5-12-20/h2-3,7,9H,4-6,8,10-12H2,1H3,(H2,21,22,23,24)	OVAMOESLIVIBCJ-UHFFFAOYSA-N	CN1C2=CC=CC=C2N=C1NC3=NC4(CCCC4)C5=C(N3)CCCC5=O	349.430	C20H23N5O				lincs	LSM-3211;	;formula	C20H23N5O
chebi:81460				dTDP-D-angolosamine		InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/t10-,11-,12+,13-,14-,15-,16-/m1/s1	C[C@H]1O[C@@H](C[C@H]([C@@H]1O)N(C)C)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	XPIWJCQKSXFPJI-WXUBNNCZSA-N	C18H31N3O13P2	559.39860				kegg	C18031;	;formula	C18H31N3O13P2
chebi:120298				N-[(2S,3S,6R)-6-[2-[[(2-fluorophenyl)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide		C1C[C@@H]([C@H](O[C@H]1CCNC(=O)C2=CC=CC=C2F)CO)NC(=O)C3=NC=CN=C3	C20H23FN4O4	InChI=1S/C20H23FN4O4/c21-15-4-2-1-3-14(15)19(27)24-8-7-13-5-6-16(18(12-26)29-13)25-20(28)17-11-22-9-10-23-17/h1-4,9-11,13,16,18,26H,5-8,12H2,(H,24,27)(H,25,28)/t13-,16+,18-/m1/s1	NKWQDAXEZMPWOL-RPVQJOFSSA-N	402.420				lincs	LSM-31741;	;formula	C20H23FN4O4
chebi:75296				13-dihydrodaunorubicin(1+)		HJEZFVLKJYFNQW-FKKRWUELSA-O	530.54370	13-dihydrodaunorubicin	(1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-azaniumyl-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside	C27H32NO10	InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,11?,14-,16-,17-,22+,27-/m0/s1	COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)O				pmid	9098063	9864343;	;formula	C27H32NO10
chebi:19229				2'-O-methylguanosine		Gm19	297.26750	C11H15N5O5	InChI=1S/C11H15N5O5/c1-20-7-6(18)4(2-17)21-10(7)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1	CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1nc(N)[nH]c2=O	2'-O-methylguanosine	2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxytetrahydrofuran-2-yl]-1,9-dihydro-6H-purin-6-one	OVYNGSFVYRPRCG-KQYNXXCUSA-N	2-amino-9-(2-O-methyl-beta-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one	gm		chebi:25307		cas	2140-71-8;	;beilstein	1227554;	;pmid	6759616	3627981	4340155	6990416	12729629	22770225;	;formula	C11H15N5O5;	;reaxys	1227554
chebi:88014		chebi:82531		Sudan IV		scharlach R	1-[2-[2-Methyl-4-[2-(2-methylphenyl)diazenyl]phenyl]diazenyl]-2-naphthalenol	C.I. 26105	Biebrich scarlet R	1-(2-Methyl-4-(2-methylphenylazo)phenylazo)-2-naphthol	scarlet R	1-({2-methyl-4-[(2-methylphenyl)diazenyl]phenyl}diazenyl)naphthalen-2-ol	scarlet red	solvent red 24	1-(4-o-Tolylazo-o-tolylazo)-2-naphthol	RCTGMCJBQGBLKT-UHFFFAOYSA-N	2',3-Dimethyl-4-(2-hydroxynaphthylazo)azobenzene	C1=CC=CC(=C1C)N=NC2=CC(=C(C=C2)N=NC3=C4C(=CC=C3O)C=CC=C4)C	C24H20N4O	InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,29H,1-2H3	C.I. Solvent Red 24	380.443				wikipedia	Sudan_IV;	;cas	85-83-6;	;kegg	C19520;	;reaxys	709018;	;formula	380.443	C24H20N4O
chebi:40595		chebi:40591	chebi:32967		alpha-D-fructofuranose 1,6-bisphosphate		alpha-D-fructofuranose 1,6-bis(dihydrogen phosphate)	RNBGYGVWRKECFJ-ZXXMMSQZSA-N	C6H14O12P2	ALPHA FRUCTOSE 1,6-DIPHOSPHATE	InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1	340.11568	O[C@H]1[C@H](O)[C@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O	1,6-di-O-phosphono-alpha-D-fructofuranose		chebi:37736		beilstein	1690981;	;pdbechem	AFP;	;reaxys	1690981;	;formula	340.11568	C6H14O12P2
chebi:69207				tumonoic acid A		1-[(2R,3S,4E)-3-Hydroxy-2,4-dimethyl-4-dodecenoyl]-L-proline	JFFANXXIOVCBBG-PYIPWEHNSA-N	C19H33NO4	InChI=1S/C19H33NO4/c1-4-5-6-7-8-9-11-14(2)17(21)15(3)18(22)20-13-10-12-16(20)19(23)24/h11,15-17,21H,4-10,12-13H2,1-3H3,(H,23,24)/b14-11+/t15-,16+,17-/m1/s1	CCCCCCC\\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O	339.46960		chebi:51569		pmid	21751786;	;formula	C19H33NO4
chebi:131556				3'-(N-formyl-L-methionyl)-AMP		C16H23N6O9PS	506.429	3'-O-(N-formyl-L-methionyl)adenosine 5'-(dihydrogen phosphate)	NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](NC(=O)[H])CCSC)[C@H]3O	3'-O-(N-formyl-L-methionyl)adenosine 5'-monophosphate	3'-O-(N-formyl-L-methionyl)-AMP	3'-(N-formylmethionyl)-AMP	NXOGAYJSSKEKJM-OPYVMVOTSA-N	3'-O-(N-formylmethionyl)-AMP	InChI=1S/C16H23N6O9PS/c1-33-3-2-8(21-7-23)16(25)31-12-9(4-29-32(26,27)28)30-15(11(12)24)22-6-20-10-13(17)18-5-19-14(10)22/h5-9,11-12,15,24H,2-4H2,1H3,(H,21,23)(H2,17,18,19)(H2,26,27,28)/t8-,9+,11+,12+,15+/m0/s1		chebi:37096		formula	C16H23N6O9PS
chebi:97816				2-[(2R,3R,6R)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide		391.462	CN(C)CC(=O)N[C@@H]1C=C[C@H](O[C@H]1CO)CC(=O)NCC2=CC=CC=C2OC	YJKUDHPPBXQQCK-JZXOWHBKSA-N	InChI=1S/C20H29N3O5/c1-23(2)12-20(26)22-16-9-8-15(28-18(16)13-24)10-19(25)21-11-14-6-4-5-7-17(14)27-3/h4-9,15-16,18,24H,10-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,18-/m0/s1	C20H29N3O5		chebi:22475		lincs	LSM-9195;	;formula	C20H29N3O5
chebi:52562				chondroitin sulfate E		C16H27NO17S2		chebi:37397		beilstein	9384452;	;metacyc	Chondroitin-Sulfate-E;	;formula	C16H27NO17S2
chebi:119987				4-dimethoxyphosphoryl-2-(1-naphthalenyl)-N-(phenylmethyl)-5-oxazolamine		KZDVVIYQKAFCIA-UHFFFAOYSA-N	C22H21N2O4P	408.388	COP(=O)(C1=C(OC(=N1)C2=CC=CC3=CC=CC=C32)NCC4=CC=CC=C4)OC	InChI=1S/C22H21N2O4P/c1-26-29(25,27-2)22-21(23-15-16-9-4-3-5-10-16)28-20(24-22)19-14-8-12-17-11-6-7-13-18(17)19/h3-14,23H,15H2,1-2H3				lincs	LSM-31430;	;formula	C22H21N2O4P
chebi:129671				[(8S,9S,10R)-6-[(3-methoxyphenyl)methyl]-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C28H33N3O2	KHWAIWRVNCDSPP-PKTNWEFCSA-N	COC1=CC=CC(=C1)CN2CCCCN3[C@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CN=CC=C5	443.582	InChI=1S/C28H33N3O2/c1-33-25-8-4-6-21(16-25)18-30-14-2-3-15-31-26(19-30)28(27(31)20-32)23-11-9-22(10-12-23)24-7-5-13-29-17-24/h4-13,16-17,26-28,32H,2-3,14-15,18-20H2,1H3/t26-,27+,28+/m1/s1				lincs	LSM-41222;	;formula	C28H33N3O2
chebi:75674				(+)-catechin-(4alpha->6)-(+)-gallocatechin		(2R,2'R,3S,3'S,4R)-2-(3,4-dihydroxyphenyl)-2'-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3',5,5',7,7'-hexol	594.51960	InChI=1S/C30H26O13/c31-12-6-16(34)23-22(7-12)43-30(10-1-2-14(32)15(33)3-10)28(41)25(23)24-17(35)9-21-13(26(24)39)8-20(38)29(42-21)11-4-18(36)27(40)19(37)5-11/h1-7,9,20,25,28-41H,8H2/t20-,25-,28-,29+,30+/m0/s1	AZMXXZBSZWQUMG-UJQPEBFZSA-N	O[C@H]1Cc2c(O[C@@H]1c1cc(O)c(O)c(O)c1)cc(O)c([C@H]1[C@H](O)[C@H](Oc3cc(O)cc(O)c13)c1ccc(O)c(O)c1)c2O	C30H26O13				reaxys	10634491;	;formula	C30H26O13
chebi:90364		chebi:45383		S-(5-deoxy-beta-D-ribos-5-yl)-L-homocysteine		S-D-Ribosyl-L-homocysteine	(2S)-2-Amino-4-({[(2S,3S,4R,5R)-3,4,5-trihydroxytetrahydro-2-furanyl]methyl}sulfanyl)butanoic acid	C9H17NO6S	267.301	InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9+/m0/s1	IQFWYNFDWRYSRA-OEQWSMLSSA-N	S-ribosyl-L-homocysteine	S-Ribosylhomocysteine	S-(5-Deoxy-D-ribos-5-yl)-L-homocysteine	S(C[C@H]1O[C@@H](O)[C@@H]([C@@H]1O)O)CC[C@H](N)C(=O)O	Ribose-5-S-homocysteine		chebi:17575		pdbechem	RHC;	;formula	C9H17NO6S;	;reaxys	9571171;	;metacyc	CPD-564;	;knapsack	C00019629;	;pmid	24967680	25849497
chebi:57455				(6R)-5,10-methenyltetrahydrofolate		N-{4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]benzoyl}-L-glutamate	454.41610	InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p-1/t12-,13+/m1/s1	5,10-methenyltetrahydrofolate	MEANFMOQMXYMCT-OLZOCXBDSA-M	C20H20N7O6	[H][C@]12CNc3nc(N)[nH]c(=O)c3[N+]1=CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O		chebi:35693	chebi:67016		formula	C20H20N7O6
chebi:104599				N-[[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		595.793	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3	C30H49N3O7S	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h14-15,17,21-24,28,31,34H,6-13,16,18-20H2,1-5H3/t21-,22-,23-,28-/m1/s1	BJJOMMAJAORXGV-TZTMDHJLSA-N		chebi:24995		lincs	LSM-15962;	;formula	C30H49N3O7S
chebi:107522				1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-piperidinecarboxylic acid ethyl ester		383.482	CCOC(=O)C1CCN(CC1)CC2=CC(=C(C=C2)OC)OCC3=CC=CC=C3	C23H29NO4	InChI=1S/C23H29NO4/c1-3-27-23(25)20-11-13-24(14-12-20)16-19-9-10-21(26-2)22(15-19)28-17-18-7-5-4-6-8-18/h4-10,15,20H,3,11-14,16-17H2,1-2H3	ZFHBICVGEKIVQB-UHFFFAOYSA-N				lincs	LSM-18878;	;formula	C23H29NO4
chebi:101546				1-cyclohexyl-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C32H46N4O4/c1-23-20-36(18-17-25-11-7-5-8-12-25)24(2)22-40-29-16-15-27(34-32(38)33-26-13-9-6-10-14-26)19-28(29)31(37)35(3)21-30(23)39-4/h5,7-8,11-12,15-16,19,23-24,26,30H,6,9-10,13-14,17-18,20-22H2,1-4H3,(H2,33,34,38)/t23-,24-,30-/m0/s1	550.733	ONZMGLOOFFOJCP-JYUFKMNQSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4	C32H46N4O4		chebi:24995		lincs	LSM-12909;	;formula	C32H46N4O4
chebi:73199				massadine		[H][C@]12NC(=N)N[C@@]1(O)[C@@]1([H])[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H](O)[C@@]11NC(=N)N[C@@]1([H])O2	C22H24Br4N10O5	InChI=1S/C22H24Br4N10O5/c23-7-1-9(31-13(7)25)15(38)29-3-5-6(4-30-16(39)10-2-8(24)14(26)32-10)12(37)21-11(5)22(40)18(34-20(28)36-22)41-17(21)33-19(27)35-21/h1-2,5-6,11-12,17-18,31-32,37,40H,3-4H2,(H,29,38)(H,30,39)(H3,27,33,35)(H3,28,34,36)/t5-,6-,11+,12+,17+,18-,21+,22-/m1/s1	MJHZRZBAUGHJOJ-RVJSRHHYSA-N	828.10600		chebi:48611		pmid	12816422	21932242;	;formula	C22H24Br4N10O5;	;reaxys	9539519
chebi:75919				SZL-P1-41		JKIXLEKBXHMXTN-UHFFFAOYSA-N	420.52400	3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)-4H-chromen-4-one	InChI=1S/C24H24N2O3S/c1-2-15-12-16-22(28)18(24-25-19-8-4-5-9-20(19)30-24)14-29-23(16)17(21(15)27)13-26-10-6-3-7-11-26/h4-5,8-9,12,14,27H,2-3,6-7,10-11,13H2,1H3	C24H24N2O3S	CCc1cc2c(occ(-c3nc4ccccc4s3)c2=O)c(CN2CCCCC2)c1O				reaxys	8292462;	;formula	C24H24N2O3S;	;pmid	23911321
chebi:84706				beta-D-galactosyl-(1<->1')-N-docosanoylsphinganine		N-(docosanoyl)-1-beta-galactosyl-sphinganine	C46H91NO8	GalCer(d18:0/22:0)	BCRCIDJHDMYLDJ-PCLFXDIFSA-N	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	786.21660	InChI=1S/C46H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h39-41,43-46,48-49,51-53H,3-38H2,1-2H3,(H,47,50)/t39-,40+,41+,43-,44-,45+,46+/m0/s1	N-[(2S,3R)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadecan-2-yl]docosanamide		chebi:82920		formula	C46H91NO8;	;lipid_maps_instance	LMSP0501AC13
chebi:115055				N-(1-butyl-2-benzimidazolyl)cyclohexanecarboxamide		CCCCN1C2=CC=CC=C2N=C1NC(=O)C3CCCCC3	C18H25N3O	PMDXJRHNRGXQOK-UHFFFAOYSA-N	InChI=1S/C18H25N3O/c1-2-3-13-21-16-12-8-7-11-15(16)19-18(21)20-17(22)14-9-5-4-6-10-14/h7-8,11-12,14H,2-6,9-10,13H2,1H3,(H,19,20,22)	299.411				lincs	LSM-26517;	;formula	C18H25N3O
chebi:103718				(2S,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-2-thiazolyl)-2-azetidinecarbonitrile		C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@@H]3C#N)C4=NC(=CS4)C5=CC=CC=C5)CO	C25H23N3OS	InChI=1S/C25H23N3OS/c26-14-22-24(20-12-10-18(11-13-20)17-6-4-5-7-17)23(15-29)28(22)25-27-21(16-30-25)19-8-2-1-3-9-19/h1-3,6,8-13,16,22-24,29H,4-5,7,15H2/t22-,23+,24-/m1/s1	413.537	YWUOOJZCEOJKLU-TZRRMPRUSA-N				lincs	LSM-15062;	;formula	C25H23N3OS
chebi:129916				1-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		InChI=1S/C24H32N4O4/c1-16-13-28(17(2)15-29)23(30)20-12-19(10-11-21(20)32-22(16)14-27(3)4)26-24(31)25-18-8-6-5-7-9-18/h5-12,16-17,22,29H,13-15H2,1-4H3,(H2,25,26,31)/t16-,17+,22+/m1/s1	440.536	CUCZIJHOBJDKMN-JLHGSKIFSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)C)[C@@H](C)CO	C24H32N4O4				lincs	LSM-41467;	;formula	C24H32N4O4
chebi:10024				Vulgarin		InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9-,11-,12+,14-,15+/m0/s1	Vulgarin	264.317	C15H20O4	C[C@H]1[C@@H]2CC[C@]3(C)[C@@H]([C@H]2OC1=O)[C@](C)(O)C=CC3=O	NGPDZEACIWDCKX-WUDKWMPASA-N				cas	3162-56-9;	;kegg	C09600;	;knapsack	C00003393;	;formula	C15H20O4
chebi:65405				amomol B		434.65170	CCCCCCCCCCCCCCC[C@@H](O)CC1(CCC2(O1)C=CC(=O)C=C2)OC	2xi,12R-2-(2-hydroxyheptadecyl)-2-methoxy-1-oxaspiro[4.5]deca-6,9-dien-8-one	C27H46O4	InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(29)23-27(30-2)22-21-26(31-27)19-17-24(28)18-20-26/h17-20,25,29H,3-16,21-23H2,1-2H3/t25-,27?/m1/s1	LOBKLUVDTHVJSR-CSMDKSQMSA-N		chebi:17135		pmid	18260638;	;formula	C27H46O4
chebi:168				(-)-dihydrocarvone		152.23344	(2S,5S)-2-methyl-5-isopropenylcyclohexanone	AZOCECCLWFDTAP-IUCAKERBSA-N	(2S,5S)-5-isopropenyl-2-methylcyclohexanone	(1S,4S)-p-menth-8-en-2-one	C10H16O	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1	(1S,4S)-dihydrocarvone	(1S,4S)-Dihydrocarvone	(2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanone	C[C@H]1CC[C@@H](CC1=O)C(C)=C		chebi:23733		kegg	C11415;	;formula	C10H16O;	;lipid_maps_instance	LMPR0102090039;	;beilstein	2413504;	;pmid	11380545;	;reaxys	2413504
chebi:93976				4-[(5-bromo-8-quinolinyl)amino]-4-oxobutanoic acid		C13H11BrN2O3	InChI=1S/C13H11BrN2O3/c14-9-3-4-10(13-8(9)2-1-7-15-13)16-11(17)5-6-12(18)19/h1-4,7H,5-6H2,(H,16,17)(H,18,19)	KMHQKWLYTLTVQO-UHFFFAOYSA-N	C1=CC2=C(C=CC(=C2N=C1)NC(=O)CCC(=O)O)Br	323.142				lincs	LSM-4561;	;formula	C13H11BrN2O3
chebi:90908				rolapitant		SCH 619734	500.477	rolapitant	C25H26F6N2O2	SCH-619734	C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2(NC[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C	InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1	FIVSJYGQAIEMOC-ZGNKEGEESA-N	(5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one		chebi:25698	chebi:74223		cas	552292-08-7;	;kegg	D10742;	;pmid	26694923	26699406	26272768	26467681	25755107	26366937	25940030	24874107	26272769	26442475	22497992	25856052;	;formula	C25H26F6N2O2;	;reaxys	15570068
chebi:118021				N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]ethyl]-2-(4-morpholinyl)acetamide		488.501	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	LVBUYUBXUUEMDY-QRVBRYPASA-N	InChI=1S/C22H31F3N4O5/c23-22(24,25)15-1-3-16(4-2-15)27-21(32)28-18-6-5-17(34-19(18)14-30)7-8-26-20(31)13-29-9-11-33-12-10-29/h1-4,17-19,30H,5-14H2,(H,26,31)(H2,27,28,32)/t17-,18-,19+/m1/s1	C22H31F3N4O5		chebi:22475		lincs	LSM-29470;	;formula	C22H31F3N4O5
chebi:40756				(2R,4S)-2-[(1S)-1-carboxy-2-hydroxyethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid		[H]OC(=O)[C@]1([H])N([H])[C@]([H])(SC1(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=O)O[H])C([H])([H])O[H]	NVIIKEPLEZSMNU-NGJCXOISSA-N	249.28514	(2R,4S)-2-[(1S)-1-carboxy-2-hydroxyethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid	InChI=1S/C9H15NO5S/c1-9(2)5(8(14)15)10-6(16-9)4(3-11)7(12)13/h4-6,10-11H,3H2,1-2H3,(H,12,13)(H,14,15)/t4-,5+,6-/m1/s1	C9H15NO5S	2-(1-CARBOXY-2-HYDROXY-ETHYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID		chebi:35692	chebi:48875		pdbechem	ALP;	;formula	C9H15NO5S
chebi:64308				N-ethylasparagine		InChI=1S/C6H12N2O3/c1-2-8-4(6(10)11)3-5(7)9/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11)	EtAsn	CCNC(CC(N)=O)C(O)=O	160.17110	C6H12N2O3	N(2)-ethylasparagine	4-amino-2-(ethylamino)-4-oxobutanoic acid	OLNLSTNFRUFTLM-UHFFFAOYSA-N		chebi:35735	chebi:83925		reaxys	1708442;	;formula	C6H12N2O3
chebi:77165				1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)		PI 18:2(omega-6)/18:2(omega-6)(1-)	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40-45,48-52H,3-10,15-16,21-36H2,1-2H3,(H,53,54)/p-1/b13-11-,14-12-,19-17-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1	C45H78O13P	1,2-di-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phospho-1D-myo-inositol	1,2-di(9Z,12Z)-octadecadienoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)	1,2-dilinoleoyl-phosphatidylinositol(1-)	858.06730	18:2(omega-6)/18:2(omega-6) PtdIns(1-)	JTPRPYYVVJBCFF-KCTNQGFXSA-M	(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate		chebi:75194		metacyc	CPD-8328;	;formula	C45H78O13P
chebi:88844				PC(22:5(4Z,7Z,10Z,13Z,16Z)/16:0)		Phosphatidylcholine(38:5)	Lecithin	Phosphatidylcholine(22:5/16:0)	PC(22:5n6/16:0)	GPCho(22:5/16:0)	PC aa C38:5	GPCho(22:5n6/16:0)	Phosphatidylcholine(22:5n6/16:0)	GPCho(38:5)	PC(38:5)	1-Osbondoyl-2-palmitoyl-sn-glycero-3-phosphocholine	PC(22:5/16:0)	GPCho(22:5w6/16:0)	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,27-28,32,34,44H,6-13,15,17-19,22,25-26,29-31,33,35-43H2,1-5H3/b16-14-,21-20-,24-23-,28-27-,34-32-/t44-/m1/s1	PC(22:5w6/16:0)	C46H82NO8P	1-Docosapentaenoyl-2-palmitoyl-sn-glycero-3-phosphocholine	808.121	C([C@@](COC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	BKMZEBCQEFQERC-RWWOECIPSA-N	(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-(hexadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(22:5w6/16:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08659;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO8P;	;pmid	24023812
chebi:91132				18(R)-HETE		(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoic acid	C20H32O3	18(R)-Hydroxyeicosatetraenoic acid	(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosatetraenoic acid	InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-/t19-/m1/s1	C([C@@H](CC)O)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(O)=O	hydroxyarachidonic acid	(18R)-HETE	320.467	PPCHNRUZQWLEMF-LFFPGIGVSA-N		chebi:63579		hmdb	HMDB06245;	;reaxys	9723621;	;formula	C20H32O3;	;pmid	10791960
chebi:13248				anilide		120.12860	N-phenyl amides	C7H6NOR	[*]C(=O)Nc1ccccc1	N-phenyl amide	an anilide				kegg	C01402;	;pmid	23968552	24273122	6205897	23535982;	;formula	C7H6NOR
chebi:48989				8-methylquinolin-2(1H)-one		Cc1cccc2ccc(=O)[nH]c12	C10H9NO	8-methylquinolin-2(1H)-one	159.18460	XXPVCQMOIBCSDT-UHFFFAOYSA-N	8-methyl-2-quinolone	InChI=1S/C10H9NO/c1-7-3-2-4-8-5-6-9(12)11-10(7)8/h2-6H,1H3,(H,11,12)				beilstein	1525895;	;formula	C10H9NO
chebi:103976				LSM-15329		C21H20NO6	C[N+]1(CCC2=CC3=C(C=C2C1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C	InChI=1S/C21H20NO6/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3/q+1/t18?,19-/m1/s1	WDIQXKYUSINZME-MUMRKEEXSA-N	382.387				lincs	LSM-15329;	;formula	C21H20NO6
chebi:91996				5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol		BGOQGUHWXBGXJW-UHFFFAOYSA-N	InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2	267.323	C1CC2=CC(=C(C=C2C3C1NCC4=CC=CC=C34)O)O	C17H17NO2				lincs	LSM-1965;	;formula	C17H17NO2
chebi:42211				4-(\{5-[(4-aminocyclohexyl)amino][1,2,4]triazolo[1,5-a]pyrimidin-7-yl\}amino)benzenesulfonamide		C17H22N8O2S	4-({5-[(4-aminocyclohexyl)amino][1,2,4]triazolo[1,5-a]pyrimidin-7-yl}amino)benzenesulfonamide	402.47530	4-({5-[(trans-4-aminocyclohexyl)amino][1,2,4]triazolo[1,5-a]pyrimidin-7-yl}amino)benzenesulfonamide		chebi:35358		pdbechem	DT4;	;formula	C17H22N8O2S
chebi:69252				2-(4-hydroxyphenyl)-5-(E)-propenylbenzofuran		4-{5-[(1E)-prop-1-en-1-yl]-1-benzofuran-2-yl}phenol	250.29190	OAMUEWCGJSSPRS-NSCUHMNNSA-N	C\\C=C\\c1ccc2oc(cc2c1)-c1ccc(O)cc1	C17H14O2	InChI=1S/C17H14O2/c1-2-3-12-4-9-16-14(10-12)11-17(19-16)13-5-7-15(18)8-6-13/h2-11,18H,1H3/b3-2+				reaxys	4187814;	;formula	C17H14O2;	;pmid	21800856
chebi:93536				N-[(1S)-2-(tert-butylamino)-2-oxo-1-(3-pyridinyl)ethyl]-N-(4-tert-butylphenyl)-2-furancarboxamide		InChI=1S/C26H31N3O3/c1-25(2,3)19-11-13-20(14-12-19)29(24(31)21-10-8-16-32-21)22(18-9-7-15-27-17-18)23(30)28-26(4,5)6/h7-17,22H,1-6H3,(H,28,30)/t22-/m0/s1	C26H31N3O3	CC(C)(C)C1=CC=C(C=C1)N([C@@H](C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)C3=CC=CO3	JXGIYKRRPGCLFV-QFIPXVFZSA-N	433.544				lincs	LSM-3965;	;formula	C26H31N3O3
chebi:116280				N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-[(phenylmethyl)amino]propan-2-yl]cyclopropyl]-phenylmethyl]carbamic acid (phenylmethyl) ester		C[C@H]([C@H]1C[C@]1(C)[C@@H](C2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)C(=O)NCC4=CC=CC=C4	InChI=1S/C29H32N2O3/c1-21(27(32)30-19-22-12-6-3-7-13-22)25-18-29(25,2)26(24-16-10-5-11-17-24)31-28(33)34-20-23-14-8-4-9-15-23/h3-17,21,25-26H,18-20H2,1-2H3,(H,30,32)(H,31,33)/t21-,25-,26-,29+/m1/s1	C29H32N2O3	WQTGKLHQESDVBY-UXJUWBFNSA-N	456.577		chebi:33308		lincs	LSM-27735;	;formula	C29H32N2O3
chebi:60645		chebi:79022		2-hydroxy-3-methylbutyric acid		118.13110	2-Hydroxyisopentanoic acid	NGEWQZIDQIYUNV-UHFFFAOYSA-N	2-Hydroxyisovaleric acid	alpha-hydroxyisovaleric acid	2-hydroxy-3-methylbutanoic acid	C5H10O3	CC(C)C(O)C(O)=O	3-Methyl-2-hydroxybutyric acid	InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)		chebi:49302		cas	4026-18-0;	;hmdb	HMDB00407;	;reaxys	1721138;	;formula	C5H10O3
chebi:113761				N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		InChI=1S/C30H34ClN3O6S/c1-20-17-34(21(2)19-35)30(37)26-16-24(32-29(36)15-22-7-5-4-6-8-22)11-14-27(26)40-28(20)18-33(3)41(38,39)25-12-9-23(31)10-13-25/h4-14,16,20-21,28,35H,15,17-19H2,1-3H3,(H,32,36)/t20-,21+,28-/m0/s1	OPYKWGJVQMREOT-GTNJKRJXSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO	600.128	C30H34ClN3O6S		chebi:35358		lincs	LSM-25193;	;formula	C30H34ClN3O6S
chebi:90028				PS(16:1(9Z)/16:0)		PSer(16:1/16:0)	1-Palmitoleoyl-2-palmitoyl-sn-glycero-3-phosphoserine	PSer(16:1w7/16:0)	(2S)-2-amino-3-({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid	Phosphatidylserine(32:1)	YQBIRCWGTRXVEA-NUZFNMCPSA-N	PS(16:1n7/16:0)	733.954	PS(16:1/16:0)	Phosphatidylserine(16:1w7/16:0)	[H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N	PS(16:1w7/16:0)	PS(32:1)	C38H72NO10P	PSer(32:1)	InChI=1S/C38H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,34-35H,3-12,14,16-33,39H2,1-2H3,(H,42,43)(H,44,45)/b15-13-/t34-,35+/m1/s1	Phosphatidylserine(16:1n7/16:0)	Phosphatidylserine(16:1/16:0)	PSer(16:1n7/16:0)		chebi:18303		hmdb	HMDB12365;	;pmid	20671299;	;formula	C38H72NO10P
chebi:34905				paraquat		methyl viologen ion(2+)	InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2	1,1'-dimethyl-4,4'-bipyridyldiylium	1,1'-Dimethyl-4,4'-bipyridinium	dimethyl viologen	1,1'-dimethyl-[4,4'-bipyridin]-1,1'-diium	N,N'-dimethyl-4,4'-bipyridinium	INFDPOAKFNIJBF-UHFFFAOYSA-N	paraquat dication	N,N'-dimethyl-4,4'-bipyridinium dication	C12H14N2	186.25304	Paraquat	C[n+]1ccc(cc1)-c1cc[n+](C)cc1	paraquat ion				beilstein	3590305;	;kegg	C14701;	;gmelin	51125;	;formula	C12H14N2;	;cas	4685-14-7;	;pmid	21619794	21619822	21236547	21300143	21777615	21493003	11349957	20377249	20582739	21598522	21750730	21318114	21787677	21802509	18620719	21429624	21616728;	;reaxys	3590305
chebi:32147				sodium picosulfate		[Na+].[Na+].[O-]S(=O)(=O)Oc1ccc(cc1)C(c1ccc(OS([O-])(=O)=O)cc1)c1ccccn1	Sodium picosulfate	C18H13NO8S2.2Na	InChI=1S/C18H15NO8S2.2Na/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25;;/h1-12,18H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2	481.410	GOZDTZWAMGHLDY-UHFFFAOYSA-L		chebi:37919		cas	10040-45-6;	;kegg	C13072;	;formula	C18H13NO8S2.2Na
chebi:29541				Avermectin B2a aglycone		InChI=1S/C34H50O9/c1-7-18(2)30-22(6)27(35)16-33(43-30)15-25-14-24(42-33)12-11-20(4)28(36)19(3)9-8-10-23-17-40-31-29(37)21(5)13-26(32(38)41-25)34(23,31)39/h8-11,13,18-19,22,24-31,35-37,39H,7,12,14-17H2,1-6H3/b9-8+,20-11+,23-10+/t18?,19-,22-,24+,25-,26-,27-,28-,29+,30+,31+,33-,34+/m0/s1	OHOQCCGOWLRCOH-BWHVHRGVSA-N	CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(C)\\[C@@H](O)[C@@H](C)\\C=C\\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C	C34H50O9	602.757	Avermectin B2a aglycone				kegg	C11971;	;formula	C34H50O9
chebi:120490				LSM-31933		CC1=CN2C3=C(C=CC=N3)C(=O)N=C2S1	UVMANZGFIFOIDD-UHFFFAOYSA-N	217.249	C10H7N3OS	InChI=1S/C10H7N3OS/c1-6-5-13-8-7(3-2-4-11-8)9(14)12-10(13)15-6/h2-5H,1H3				lincs	LSM-31933;	;formula	C10H7N3OS
chebi:132143				bacteriohopanetetrol glucosamine		Bacteriohopanetetrol-glucosamine	InChI=1S/C41H73NO8/c1-23(9-10-26(44)33(46)27(45)22-49-36-32(42)35(48)34(47)28(21-43)50-36)24-13-18-38(4)25(24)14-19-40(6)30(38)11-12-31-39(5)17-8-16-37(2,3)29(39)15-20-41(31,40)7/h23-36,43-48H,8-22,42H2,1-7H3/t23-,24-,25+,26-,27+,28-,29+,30-,31-,32-,33-,34-,35-,36-,38+,39+,40-,41-/m1/s1	bacteriohopane-32,33,34,35-tetrol 35-beta-D-glucosaminide	Tetrahydroxybacteriohopane-glucosamine	35-O-(beta-D-glucosaminyl) bacteriohopane-32,33,34,35-tetrol	708.022	BDUDNTRWKFDSBE-GAXZCFOGSA-N	[C@]12([C@]([C@]3([C@@]([C@@]4([C@@](CC3)([C@](CC4)([C@@H](CC[C@H]([C@H]([C@H](CO[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5N)O)O)CO)O)O)O)C)[H])[H])C)(CC1)[H])C)(CC[C@@]6([C@@]2(CCCC6(C)C)C)[H])C)[H]	C41H73NO8		chebi:35373		kegg	C21121;	;reaxys	7106733;	;formula	C41H73NO8;	;pmid	3928379	24888970
chebi:132571				BMS 195614		BMS 614	4-({[5,5-dimethyl-8-(quinolin-3-yl)-5,6-dihydronaphthalen-2-yl]carbonyl}amino)benzoic acid	448.514	4-[[[5,6-Dihydro-5,5-dimethyl-8-(3-quinolinyl)-2-naphthalenyl]carbonyl]amino]benzoic acid	BMS-195614	BMS-614	InChI=1S/C29H24N2O3/c1-29(2)14-13-23(21-15-19-5-3-4-6-26(19)30-17-21)24-16-20(9-12-25(24)29)27(32)31-22-10-7-18(8-11-22)28(33)34/h3-13,15-17H,14H2,1-2H3,(H,31,32)(H,33,34)	C29H24N2O3	WGLMBRZXZDAQHP-UHFFFAOYSA-N	CID:445091	4-[(5,5-dimethyl-8-quinolin-3-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid	BMS614	BMS195614	C1=CC=CC=2C1=NC=C(C2)C=3C=4C(C(CC3)(C)C)=CC=C(C4)C(NC=5C=CC(=CC5)C(=O)O)=O		chebi:37622	chebi:22723		cas	253310-42-8;	;pmid	17906643	9312028	11212271;	;formula	C29H24N2O3;	;reaxys	24414151
chebi:4698				Dopamine hydrochloride		Dopamine hydrochloride	Intropin (TN)	C8H11NO2.HCl				cas	62-31-7;	;kegg	D00633;	;formula	C8H11NO2.HCl
chebi:110385				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		C18H26N2O6S	XIBRYEMUGCVBEH-QUCGAITQSA-N	398.476	CCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	InChI=1S/C18H26N2O6S/c1-3-6-19-17(22)9-12-8-14-13-7-11(20-27(2,23)24)4-5-15(13)26-18(14)16(10-21)25-12/h4-5,7,12,14,16,18,20-21H,3,6,8-10H2,1-2H3,(H,19,22)/t12-,14+,16-,18-/m0/s1		chebi:35358		lincs	LSM-21834;	;formula	C18H26N2O6S
chebi:75989				alpha-D-glucosamine 6-phosphate(1-)		alpha-D-glucosamine 6-phosphate	258.14310	InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6+/m1/s1	2-azaniumyl-2-deoxy-6-O-phosphonato-alpha-D-glucopyranose	2-ammonio-2-deoxy-6-O-phosphonato-alpha-D-glucopyranose	2-ammonio-2-deoxy-alpha-D-glucopyranose 6-phosphate(1-)	[NH3+][C@H]1[C@@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O	XHMJOUIAFHJHBW-UKFBFLRUSA-M	C6H13NO8P		chebi:58725		metacyc	CPD-13469;	;formula	C6H13NO8P
chebi:81559				resolvin E1		350.450	5S,12R,18R-Trihydroxy-6Z,8E,10E,14Z,16E-EPA	5S,12R,18R-trihydroxy-6Z,8E,10E,14Z,16E-eicosapentaenoic acid	5S,12R,18R-Trihydroxy-6Z,8E,10E,14Z,16E-eicosapentaenoic acid	(6Z,8E,10E,14Z,16E)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid	C(\\[C@H](CCCC(O)=O)O)=C\\C=C\\C=C\\[C@@H](C\\C=C/C=C/[C@@H](CC)O)O	RvE1	InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1	ResolvinE1	AOPOCGPBAIARAV-OTBJXLELSA-N	(5S,12R,18R)-trihydroxy-(6Z,8E,10E,14Z,16E)-eicosapentaenoic acid	C20H30O5	(5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid	(5S,12R,18R)-trihydroxy-(6Z,8E,10E,14Z,16E)-icosapentaenoic acid		chebi:15904	chebi:61703	chebi:26208	chebi:132120		kegg	C18171;	;hmdb	HMDB10410;	;formula	C20H30O5;	;lipid_maps_instance	LMFA03070019;	;metacyc	CPD66-57;	;pmid	25681756	26438363	17982093	18190790	22336459	25637017	15753205	17131464	25792445	20119897	19368495	17339491	18292578	18480426	22951188	16373400	24344649	20708601	22257864	16112645	16757471	22297737;	;reaxys	11884203
chebi:68927				bruceolline F		3-[(2S)-2,3-dihydroxy-3-methylbutyl]-1-(beta-D-glucopyranosyl)-1H-indole	CC(C)(O)[C@@H](O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12	381.42020	NJNIHOLHKRAEFY-UCIFAOBLSA-N	C19H27NO7	InChI=1S/C19H27NO7/c1-19(2,26)14(22)7-10-8-20(12-6-4-3-5-11(10)12)18-17(25)16(24)15(23)13(9-21)27-18/h3-6,8,13-18,21-26H,7,9H2,1-2H3/t13-,14+,15-,16+,17-,18-/m1/s1		chebi:35681	chebi:26878		pmid	22070654;	;formula	C19H27NO7;	;reaxys	22123611
chebi:19923				beta-(N(pros)-L-histidino)-L-tyrosine		C15H18N4O5	334.32720	N[C@@H](Cc1cncn1[C@@H]([C@H](N)C(O)=O)c1ccc(O)cc1)C(O)=O	ATOXYGBPFCBKCE-RWMBFGLXSA-N	InChI=1S/C15H18N4O5/c16-11(14(21)22)5-9-6-18-7-19(9)13(12(17)15(23)24)8-1-3-10(20)4-2-8/h1-4,6-7,11-13,20H,5,16-17H2,(H,21,22)(H,23,24)/t11-,12-,13+/m0/s1	3-{5-[(2S)-2-amino-2-carboxyethyl]-2-hydroxyphenyl}-L-histidine		chebi:83822		formula	C15H18N4O5
chebi:94644				N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methyl-1-piperazinyl)anilino]-4-pyrimidinyl]carbamic acid (2,6-dimethylphenyl) ester		C32H36N6O4	CC1=C(C(=CC=C1)C)OC(=O)N(C2=C(C=C(C=C2)OC)OC)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCN(CC5)C	NBTNHSGBRGTFJS-UHFFFAOYSA-N	568.667	InChI=1S/C32H36N6O4/c1-22-7-6-8-23(2)30(22)42-32(39)38(27-14-13-26(40-4)21-28(27)41-5)29-15-16-33-31(35-29)34-24-9-11-25(12-10-24)37-19-17-36(3)18-20-37/h6-16,21H,17-20H2,1-5H3,(H,33,34,35)				lincs	LSM-5613;	;formula	C32H36N6O4
chebi:52343				formate ester		formyl ester	formate esters	formic ester	formates	formate	formic acid esters		chebi:33308		patent	WO2006088253	US2617821
chebi:38814				1,3-benzoxazole		1-Oxa-3-aza-1H-indene	1,3-benzoxazole	Benzoxazole	119.12070	1-Oxa-3-azaindene	InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H	BCMCBBGGLRIHSE-UHFFFAOYSA-N	c1ccc2ocnc2c1	C7H5NO				beilstein	109467;	;cas	273-53-0;	;wikipedia	Benzoxazole;	;reaxys	109467;	;formula	C7H5NO
chebi:44817				heptacosaethylene glycol monomethyl ether		InChI=1S/C55H112O28/c1-57-4-5-59-8-9-61-12-13-63-16-17-65-20-21-67-24-25-69-28-29-71-32-33-73-36-37-75-40-41-77-44-45-79-48-49-81-52-53-83-55-54-82-51-50-80-47-46-78-43-42-76-39-38-74-35-34-72-31-30-70-27-26-68-23-22-66-19-18-64-15-14-62-11-10-60-7-6-58-3-2-56/h56H,2-55H2,1H3	COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	C55H112O28	2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-heptacosaoxadooctacontan-82-ol	2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL	1221.46098	ISGUIIHZEJGUGQ-UHFFFAOYSA-N		chebi:46792		pdbechem	PEU;	;formula	C55H112O28
chebi:108803				1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		BRYKRAAGJVMQDR-CKNGIIGNSA-N	C25H32N4O6	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CNC)[C@H](C)CO	484.546	InChI=1S/C25H32N4O6/c1-15-12-29(16(2)13-30)24(31)9-17-8-18(4-6-20(17)35-23(15)11-26-3)27-25(32)28-19-5-7-21-22(10-19)34-14-33-21/h4-8,10,15-16,23,26,30H,9,11-14H2,1-3H3,(H2,27,28,32)/t15-,16-,23-/m1/s1				lincs	LSM-20202;	;formula	C25H32N4O6
chebi:106477				N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C	VNWCVAVKLIIMGX-KHCICDEESA-N	InChI=1S/C25H35N3O5S/c1-17-7-10-21(11-8-17)34(30,31)26-20-9-12-23-22(13-20)25(29)28(5)15-24(32-6)18(2)14-27(4)19(3)16-33-23/h7-13,18-19,24,26H,14-16H2,1-6H3/t18-,19-,24-/m1/s1	489.630	C25H35N3O5S		chebi:24995		lincs	LSM-17836;	;formula	C25H35N3O5S
chebi:76618				3,12-dihydroxylaurate		231.30860	3,12-dihydroxydodecanoate	InChI=1S/C12H24O4/c13-9-7-5-3-1-2-4-6-8-11(14)10-12(15)16/h11,13-14H,1-10H2,(H,15,16)/p-1	OCCCCCCCCCC(O)CC([O-])=O	C12H23O4	beta,omega-dihydroxylaurate	3,12-OH-C12:0(1-)	beta,omega-dihydroxydodecanoate	JGEFOCOPBYAGDE-UHFFFAOYSA-M		chebi:59558	chebi:76307		formula	C12H23O4
chebi:23298				cis-4-amino-2-oxohepta-3,5-dienedioate		cis-4-amino-6-carboxy-2-oxo-hexa-3,5-dienoate		chebi:36155		um-bbd_compid	c0749
chebi:102094				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-morpholinyl)ethanone		InChI=1S/C27H35N3O5/c31-23-17-30(16-20-2-1-3-22(14-20)21-6-8-28-9-7-21)25-5-4-24(35-26(25)19-34-18-23)15-27(32)29-10-12-33-13-11-29/h1-3,6-9,14,23-26,31H,4-5,10-13,15-19H2/t23-,24+,25+,26-/m0/s1	C27H35N3O5	C1C[C@@H]2[C@H](COC[C@H](CN2CC3=CC=CC(=C3)C4=CC=NC=C4)O)O[C@H]1CC(=O)N5CCOCC5	VMOCTUISBGPURH-QUMGSSFMSA-N	481.585				lincs	LSM-13454;	;formula	C27H35N3O5
chebi:93219				N-[5-(4-morpholinylsulfonyl)-2-(1-pyrrolidinyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide		C1CCC2=C(C1)C=C(S2)C(=O)NC3=C(C=CC(=C3)S(=O)(=O)N4CCOCC4)N5CCCC5	C23H29N3O4S2	InChI=1S/C23H29N3O4S2/c27-23(22-15-17-5-1-2-6-21(17)31-22)24-19-16-18(7-8-20(19)25-9-3-4-10-25)32(28,29)26-11-13-30-14-12-26/h7-8,15-16H,1-6,9-14H2,(H,24,27)	PODUXAQFLMUPKS-UHFFFAOYSA-N	475.627				lincs	LSM-3553;	;formula	C23H29N3O4S2
chebi:95430				(3R,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		WIYHORLWMFSPCL-FFBJJBDJSA-N	InChI=1S/C32H47N3O6/c1-22-17-35(23(2)20-36)32(37)27-16-26(33(4)5)11-13-28(27)41-24(3)9-7-8-14-38-31(22)19-34(6)18-25-10-12-29-30(15-25)40-21-39-29/h10-13,15-16,22-24,31,36H,7-9,14,17-21H2,1-6H3/t22-,23-,24-,31-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	569.733	C32H47N3O6		chebi:24995		lincs	LSM-6809;	;formula	C32H47N3O6
chebi:89971				TG(18:0/18:1(9Z)/18:2(9Z,12Z))[iso6]		TAG(54:3)	TAG(18:0/18:1n9/18:2n6)	CNGSOZKJBWHOEG-KRNHIMMGSA-N	TG(18:0/18:1w9/18:2w6)	TG(54:3)	(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate	Triacylglycerol	InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,27-28,30,54H,4-15,17-18,20-24,26,29,31-53H2,1-3H3/b19-16-,28-25-,30-27-/t54-/m0/s1	1-Stearoyl-2-oleoyl-3-linoleoyl-glycerol	Tracylglycerol(18:0/18:1w9/18:2w6)	TAG(18:0/18:1w9/18:2w6)	TAG(18:0/18:1/18:2)	O(C(=O)CCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC	Tracylglycerol(18:0/18:1/18:2)	C57H104O6	TG(18:0/18:1/18:2)	Tracylglycerol(18:0/18:1n9/18:2n6)	885.434	Tracylglycerol(54:3)	Triglyceride	TG(18:0/18:1n9/18:2n6)		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05405;	;metacyc	Triacylglycerols;	;formula	C57H104O6;	;pmid	20671299
chebi:103560				2-[(2R,4aR,12aR)-8-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C33H40N6O6	616.709	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@@H](O4)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6)N(C3=O)C	JZQJXXSKGFWMTL-RCZLLDMCSA-N	InChI=1S/C33H40N6O6/c1-20-31(21(2)45-37-20)36-33(42)35-23-9-12-28-26(15-23)32(41)38(3)27-11-10-25(44-29(27)19-43-28)16-30(40)34-24-13-14-39(18-24)17-22-7-5-4-6-8-22/h4-9,12,15,24-25,27,29H,10-11,13-14,16-19H2,1-3H3,(H,34,40)(H2,35,36,42)/t24-,25+,27+,29-/m0/s1				lincs	LSM-14904;	;formula	C33H40N6O6
chebi:131948				nocardicin C dizwitterion		486.475	CWTCWGGPTVMMLT-FCGDIQPGSA-N	(2R)-2-azaniumyl-4-{4-[(1R)-1-azaniumyl-2-({(3S)-1-[(R)-carboxylato(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl}amino)-2-oxoethyl]phenoxy}butanoate	InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/t16-,17+,18-,19-/m1/s1	C23H26N4O8	nocardicin C	[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)[O-])=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@H](C([O-])=O)[NH3+])[NH3+])=O		chebi:78608		formula	C23H26N4O8
chebi:105346				N-[4-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]phenyl]-2-(3-methylphenoxy)acetamide		InChI=1S/C24H25N3O4/c1-18-4-2-5-21(16-18)31-17-23(28)25-19-7-9-20(10-8-19)26-11-13-27(14-12-26)24(29)22-6-3-15-30-22/h2-10,15-16H,11-14,17H2,1H3,(H,25,28)	C24H25N3O4	PAKPPURFMNDWCG-UHFFFAOYSA-N	419.474	CC1=CC(=CC=C1)OCC(=O)NC2=CC=C(C=C2)N3CCN(CC3)C(=O)C4=CC=CO4				lincs	LSM-16709;	;formula	C24H25N3O4
chebi:111618				1-[[(2S,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C25H33FN4O4	InChI=1S/C25H33FN4O4/c1-16-13-30(17(2)15-31)24(32)21-12-20(28(3)4)10-11-22(21)34-23(16)14-29(5)25(33)27-19-8-6-18(26)7-9-19/h6-12,16-17,23,31H,13-15H2,1-5H3,(H,27,33)/t16-,17-,23+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO	FXKMHYTYNRWQSP-HKARXFIJSA-N	472.553				lincs	LSM-23032;	;formula	C25H33FN4O4
chebi:61075				alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-D-Manp		alpha-D-Man-(1right3)-[alpha-D-Man-(1right6)-[alpha-D-Man-(1right3)]-alpha-D-Man-(1right6)]-D-Man	C30H52O26	InChI=1S/C30H52O26/c31-1-6-11(34)16(39)19(42)27(51-6)48-5-10-15(38)25(56-30-21(44)18(41)13(36)8(3-33)53-30)23(46)28(54-10)49-4-9-14(37)24(22(45)26(47)50-9)55-29-20(43)17(40)12(35)7(2-32)52-29/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27+,28+,29-,30-/m1/s1	alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl(1->6)]-D-mannopyranose	QKSKGIYZFBXTSY-AXCHSLTKSA-N	828.71830	OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O				reaxys	9182805;	;formula	C30H52O26;	;pmid	7510547
chebi:88127				(2R)-2-[(1R)-1-hydroxy-18-\{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl\}octadecyl]hexacosanoic acid		C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCCC	C80 alpha-mycolic acid (C54/C26)	1166.096	InChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-32-36-40-44-52-58-64-70-78(80(82)83)79(81)71-65-59-53-45-41-37-33-29-31-35-39-43-49-55-61-67-75-73-77(75)69-63-57-51-47-46-50-56-62-68-76-72-74(76)66-60-54-48-42-38-34-30-27-22-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)/t74?,75?,76?,77?,78-,79-/m1/s1	C80H156O3	(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid	C80 alpha-mycolate (l=19, m=10, n=17, p=23)	VHOOWPPCSJGPSS-KOOJLLMASA-N		chebi:24654	chebi:25438		pmid	97292;	;formula	C80H156O3
chebi:125542				2-bromo-N-[2-(1H-indol-3-yl)ethyl]acetamide		C12H13BrN2O	281.148	InChI=1S/C12H13BrN2O/c13-7-12(16)14-6-5-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,15H,5-7H2,(H,14,16)	C1=CC=C2C(=C1)C(=CN2)CCNC(=O)CBr	TZRUZONGYSVOGE-UHFFFAOYSA-N				lincs	LSM-37058;	;formula	C12H13BrN2O
chebi:131430				phosphatidylcholine 39:6		C10H18NO8PR2	C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*	311.226	PC(39:6)		chebi:57643		pmid	23475189;	;formula	C10H18NO8PR2
chebi:34520				acephate		Acetamidophos	N-(Methoxy(methylthio)phosphinoyl)acetamide	YASYVMFAVPKPKE-UHFFFAOYSA-N	O,S-dimethyl acetylamidothiophosphate	183.16690	C4H10NO3PS	Acetylphosphoramidothioic acid O,S-dimethyl ester	COP(=O)(NC(C)=O)SC	InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)	O,S-dimethyl acetylphosphoroamidothioate	Acephate	O,S-Dimethylacetylphosphoroamidothioate				wikipedia	Acephate;	;beilstein	1936365;	;kegg	C14426;	;formula	C4H10NO3PS;	;cas	30560-19-1;	;patent	CN102989760	CN102993230;	;pmid	16526463	24001830	24138465;	;reaxys	1936365
chebi:16170		chebi:5713	chebi:29319	chebi:13369		mercury(0)		Mercury	Hg	[Hg]	Hgn	metallic mercury	mercury	200.59000	InChI=1S/Hg	Elemental mercury	Hg(0)	QSHDDOUJBYECFT-UHFFFAOYSA-N	mercury(0)				wikipedia	Mercury_(element);	;um-bbd_compid	c0387;	;kegg	C01319;	;formula	Hg;	;cas	7439-97-6
chebi:69928				7-Methoxyheptaphylline		COc1ccc2c(c1)[nH]c1c(CC=C(C)C)c(O)c(C=O)cc21	C19H19NO3	RJWKVZMWLOWCMX-UHFFFAOYSA-N	InChI=1S/C19H19NO3/c1-11(2)4-6-15-18-16(8-12(10-21)19(15)22)14-7-5-13(23-3)9-17(14)20-18/h4-5,7-10,20,22H,6H2,1-3H3	309.35910	2-Hydroxy-7-methoxy-1-(3-methyl-2-buten-1-yl)-9H-carbazole-3-carbaldehyde				pmid	21302964;	;formula	C19H19NO3
chebi:128470				1-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		C27H36Cl2N4O4	551.506	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	InChI=1S/C27H36Cl2N4O4/c1-16(2)30-27(36)31-23-8-6-7-20-25(23)37-24(17(3)12-33(26(20)35)18(4)15-34)14-32(5)13-19-9-10-21(28)22(29)11-19/h6-11,16-18,24,34H,12-15H2,1-5H3,(H2,30,31,36)/t17-,18+,24+/m0/s1	FCCAVEYMXYQNMW-HOOSLVGPSA-N		chebi:23697		lincs	LSM-40024;	;formula	C27H36Cl2N4O4
chebi:129152				(1S,2aS,8bS)-1-(hydroxymethyl)-4-methyl-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		InChI=1S/C16H23N3O2/c1-10(2)17-16(21)19-13-8-18(3)12-7-5-4-6-11(12)15(13)14(19)9-20/h4-7,10,13-15,20H,8-9H2,1-3H3,(H,17,21)/t13-,14-,15+/m1/s1	289.373	QBCXEZHQPAEOAK-KFWWJZLASA-N	C16H23N3O2	CC(C)NC(=O)N1[C@@H]2CN(C3=CC=CC=C3[C@@H]2[C@H]1CO)C				lincs	LSM-40703;	;formula	C16H23N3O2
chebi:74036				alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol		CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O	InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)69(67(79)63(48-75)87-71)88-70-64(72-60(13)76)68(80)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69-,70-,71-/m1/s1	alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,polycis-undecaprenol	SGCLPRBYAHBRPD-QOZJJACASA-N	2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-galactopyranose	C71H118N2O17P2	1333.64730		chebi:26186		pmid	16630548;	;formula	C71H118N2O17P2
chebi:133851				9-oxoETE(1-)		STWROVCBKOAVDG-OIZRIKEUSA-M	9-oxo-(5Z,7E,11Z,14Z)-eicosatetraenoate	C20H29O3	9-keto-(5Z,7E,11Z,14Z)-eicosatetraenoate(1-)	InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/p-1/b7-6-,11-9-,13-10-,17-14+	C(CCC\\C=C/C=C/C(C/C=C\\C/C=C\\CCCCC)=O)(=O)[O-]	317.443		chebi:62937		pmid	18977231;	;formula	C20H29O3
chebi:24347				glycerates				chebi:33763		
chebi:93177				4-(5-ethoxy-3-pyridinyl)-N-methyl-3-buten-1-amine		CCOC1=CN=CC(=C1)C=CCCNC	206.285	InChI=1S/C12H18N2O/c1-3-15-12-8-11(9-14-10-12)6-4-5-7-13-2/h4,6,8-10,13H,3,5,7H2,1-2H3	C12H18N2O	HFZDMKMXPGRKCK-UHFFFAOYSA-N		chebi:35618		lincs	LSM-3500;	;formula	C12H18N2O
chebi:110074				N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide		C26H36N4O5S	InChI=1S/C26H36N4O5S/c1-18-14-30(19(2)16-31)36(33,34)25-10-9-21(22-12-27-17-28-13-22)11-23(25)35-24(18)15-29(3)26(32)20-7-5-4-6-8-20/h9-13,17-20,24,31H,4-8,14-16H2,1-3H3/t18-,19+,24+/m0/s1	516.655	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)C4CCCCC4)[C@H](C)CO	JHVMXPAASGDEJW-XLNZFTOWSA-N				lincs	LSM-21501;	;formula	C26H36N4O5S
chebi:125301				LSM-36772		C17H23NO2	YAIMJASQNYPANM-HOCLYGCPSA-N	InChI=1S/C17H23NO2/c1-14-9-5-2-3-8-12-18-16(13-20-17(14)19)15-10-6-4-7-11-15/h2,4-7,10-11,14,16,18H,3,8-9,12-13H2,1H3/t14-,16-/m0/s1	C[C@H]1CC=CCCCN[C@@H](COC1=O)C2=CC=CC=C2	273.371		chebi:25106		lincs	LSM-36772;	;formula	C17H23NO2
chebi:97182				2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		PTZKUMYBXIPSAJ-MZIKWEIESA-N	489.513	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=C(C=CC(=C4)F)F	InChI=1S/C25H29F2N3O5/c1-30(2)12-24(33)29-16-4-6-21-18(8-16)19-9-17(34-22(13-31)25(19)35-21)10-23(32)28-11-14-7-15(26)3-5-20(14)27/h3-8,17,19,22,25,31H,9-13H2,1-2H3,(H,28,32)(H,29,33)/t17-,19+,22-,25-/m0/s1	C25H29F2N3O5		chebi:22475		lincs	LSM-8561;	;formula	C25H29F2N3O5
chebi:90482				1-(1Z-octadecenyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine		P(OC[C@@H](CO/C=C\\CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)(=O)(OCCN)O	PE(P-18:0/16:0)	1-(1Z-octadecenyl)-2-palmitoyl-sn-glycero-3-phosphoethanolamine	(17Z,21R)-27-amino-24-hydroxy-24-oxo-19,23,25-trioxa-24lambda(5)-phosphaheptacos-17-en-21-yl hexadecanoate	PE P-18:0/16:0	1-(1Z-octadecenyl)-2-hexadecanoyl-glycero-3-phosphoethanolamine	C39H78NO7P	InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31,34,38H,3-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b34-31-/t38-/m1/s1	704.014	HEASGCOZOMIKFU-WBXWDXDJSA-N		chebi:17476		hmdb	HMDB11371;	;formula	C39H78NO7P;	;lipid_maps_instance	LMGP02030040
chebi:36237				cholanic acid		cholan-24-oic acid	C24H40O2	RPKLZQLYODPWTM-KBMWBBLPSA-N	InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17?,18+,19-,20+,21+,23+,24-/m1/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O	360.57320				cas	25312-65-6;	;patent	JP2008069152;	;reaxys	13246008;	;formula	C24H40O2
chebi:126397				1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-(propan-2-ylamino)methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		MDKZGHKRBFNUMF-GOHWNWGWSA-N	555.667	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO	C29H41N5O6	InChI=1S/C29H41N5O6/c1-18(2)30-28(37)31-23-9-12-25-21(13-23)14-27(36)34(20(4)17-35)15-19(3)26(40-25)16-33(5)29(38)32-22-7-10-24(39-6)11-8-22/h7-13,18-20,26,35H,14-17H2,1-6H3,(H,32,38)(H2,30,31,37)/t19-,20+,26+/m1/s1				lincs	LSM-37962;	;formula	C29H41N5O6
chebi:123263				3-(4-ethoxyphenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,1-dioxo-1,3-thiazolidin-4-one		510.518	InChI=1S/C25H22N2O8S/c1-3-35-20-10-8-18(9-11-20)26-24(29)23(14-16-7-12-22(34-2)21(28)13-16)36(32,33)25(26)17-5-4-6-19(15-17)27(30)31/h4-15,25,28H,3H2,1-2H3	CCOC1=CC=C(C=C1)N2C(S(=O)(=O)C(=CC3=CC(=C(C=C3)OC)O)C2=O)C4=CC(=CC=C4)[N+](=O)[O-]	C25H22N2O8S	LNKICYFZMXUPEP-UHFFFAOYSA-N		chebi:51683		lincs	LSM-34705;	;formula	C25H22N2O8S
chebi:123139				N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]ethyl]cyclobutanecarboxamide		CARWJPWJJJMDHW-IKGGRYGDSA-N	383.483	C1CC(C1)C(=O)NCC[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3	InChI=1S/C19H33N3O5/c23-13-17-16(21-18(24)12-22-8-10-26-11-9-22)5-4-15(27-17)6-7-20-19(25)14-2-1-3-14/h14-17,23H,1-13H2,(H,20,25)(H,21,24)/t15-,16+,17+/m1/s1	C19H33N3O5		chebi:22475		lincs	LSM-34581;	;formula	C19H33N3O5
chebi:92441				5,7-dimethyl-N-(3,4,5-trimethoxyphenyl)-3-pyrazolo[1,5-a]pyrimidinecarboxamide		JMBFLTLAOSJEEW-UHFFFAOYSA-N	InChI=1S/C18H20N4O4/c1-10-6-11(2)22-17(20-10)13(9-19-22)18(23)21-12-7-14(24-3)16(26-5)15(8-12)25-4/h6-9H,1-5H3,(H,21,23)	C18H20N4O4	CC1=CC(=NC2=C(C=NN12)C(=O)NC3=CC(=C(C(=C3)OC)OC)OC)C	356.376				lincs	LSM-2546;	;formula	C18H20N4O4
chebi:97441				LSM-8820		InChI=1S/C27H34N4O5S/c1-19-13-31(20(2)16-32)27(33)24-12-8-7-11-23(24)22-10-6-5-9-21(22)17-36-25(19)14-30(4)37(34,35)26-15-29(3)18-28-26/h5-12,15,18-20,25,32H,13-14,16-17H2,1-4H3/t19-,20-,25-/m0/s1	C27H34N4O5S	JSYMGQYFJZOBEJ-RLSLOFABSA-N	526.650	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@@H](C)CO				lincs	LSM-8820;	;formula	C27H34N4O5S
chebi:15472		chebi:11521	chebi:2758	chebi:22579	chebi:13842		anthraniloyl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N	XLURBJBQJZCJHJ-TYHXJLICSA-N	886.65614	anthranilyl-CoA	Anthranilyl-CoA	2-Aminobenzoyl-CoA	C28H41N8O17P3S	anthraniloyl-coenzyme A	InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-aminobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	anthranilyl-coenzyme A		chebi:22736		pdbechem	COW;	;kegg	C02247;	;pmid	7607242	12054436	19694421	18083812;	;formula	C28H41N8O17P3S;	;reaxys	11086248
chebi:123264				2-chloro-N-(7-methyl-9-oxo-2-thioxanthenyl)benzamide		GSMNZUUOWHOTGB-UHFFFAOYSA-N	CC1=CC2=C(C=C1)SC3=C(C2=O)C=C(C=C3)NC(=O)C4=CC=CC=C4Cl	C21H14ClNO2S	InChI=1S/C21H14ClNO2S/c1-12-6-8-18-15(10-12)20(24)16-11-13(7-9-19(16)26-18)23-21(25)14-4-2-3-5-17(14)22/h2-11H,1H3,(H,23,25)	379.861				lincs	LSM-34706;	;formula	C21H14ClNO2S
chebi:121813				N-(5-chloro-2-methoxyphenyl)-2-[[3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]acetamide		JZHUCHWPOHCVFK-UHFFFAOYSA-N	455.982	C19H22ClN3O4S2	InChI=1S/C19H22ClN3O4S2/c1-11-8-14-17(29-11)18(25)23(6-7-26-2)19(22-14)28-10-16(24)21-13-9-12(20)4-5-15(13)27-3/h4-5,9,11H,6-8,10H2,1-3H3,(H,21,24)	CC1CC2=C(S1)C(=O)N(C(=N2)SCC(=O)NC3=C(C=CC(=C3)Cl)OC)CCOC				lincs	LSM-33256;	;formula	C19H22ClN3O4S2
chebi:26307				propionitrile		cyanoethane	55.07850	propanenitrile	CCC#N	propiononitrile	EtCN	InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3	n-propanenitrile	FVSKHRXBFJPNKK-UHFFFAOYSA-N	propionic nitrile	CH3CH2CN	ethyl cyanide	C3H5N		chebi:18379		wikipedia	Propionitrile;	;formula	C3H5N;	;cas	107-12-0;	;pmid	3315259	9098948	3429812	20129732	8331438	938041;	;metacyc	CPD-8860;	;reaxys	773680
chebi:93788				1-[4-(2-methoxyphenyl)-1-piperazinyl]-3-(1-naphthalenyloxy)-2-propanol		HRRBJVNMSRJFHQ-UHFFFAOYSA-N	392.492	C24H28N2O3	InChI=1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3	COC1=CC=CC=C1N2CCN(CC2)CC(COC3=CC=CC4=CC=CC=C43)O				lincs	LSM-4302;	;formula	C24H28N2O3
chebi:72382				lysophosphatidylethanolamine zwitterion 14:1		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	LPE(14:1)	LPE 14:1	422.4754	C19H37NO7P	lysophosphatidylethanolamine (14:1)		chebi:67274		formula	C19H37NO7P
chebi:69090				glycycarpan		9-hydroxy-1-methoxy-8-(3-hydroxy-3-methylbutyl)-6',6'-dimethyl-4',5'-dihydro-[6H]-pyrano[2',3':3,2]-pterocarpan	C26H32O6	440.52870	(7aR,12aR)-9-(3-hydroxy-3-methylbutyl)-13-methoxy-3,3-dimethyl-2,3,7a,12a-tetrahydro-1H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromen-10-ol	HNUJQUYWDAIHPF-BXKMTCNYSA-N	COc1c2CCC(C)(C)Oc2cc2OC[C@@H]3[C@@H](Oc4cc(O)c(CCC(C)(C)O)cc34)c12	InChI=1S/C26H32O6/c1-25(2,28)8-6-14-10-16-17-13-30-21-12-20-15(7-9-26(3,4)32-20)23(29-5)22(21)24(17)31-19(16)11-18(14)27/h10-12,17,24,27-28H,6-9,13H2,1-5H3/t17-,24+/m0/s1		chebi:35618	chebi:26377		pmid	22074222;	;formula	C26H32O6;	;reaxys	22194634
chebi:105179				N-[(2-chlorophenyl)methyl]-1-(4-methylphenyl)sulfonyl-4-piperidinecarboxamide		CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)NCC3=CC=CC=C3Cl	OBKIWSDWDJIJQC-UHFFFAOYSA-N	InChI=1S/C20H23ClN2O3S/c1-15-6-8-18(9-7-15)27(25,26)23-12-10-16(11-13-23)20(24)22-14-17-4-2-3-5-19(17)21/h2-9,16H,10-14H2,1H3,(H,22,24)	C20H23ClN2O3S	406.928		chebi:35358		lincs	LSM-16542;	;formula	C20H23ClN2O3S
chebi:99526				2-fluoro-N-[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzamide		C23H30F2N2O5S	InChI=1S/C23H30F2N2O5S/c1-16(22(32-4)14-26(3)23(29)20-7-5-6-8-21(20)25)13-27(17(2)15-28)33(30,31)19-11-9-18(24)10-12-19/h5-12,16-17,22,28H,13-15H2,1-4H3/t16-,17+,22-/m0/s1	PIEMZAFCKVBYBS-JKSBSHDWSA-N	484.558	C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@H](CN(C)C(=O)C2=CC=CC=C2F)OC		chebi:35358		lincs	LSM-10905;	;formula	C23H30F2N2O5S
chebi:99937				2-[(3S,6aS,8S,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		396.480	InChI=1S/C23H28N2O4/c26-19-13-24-21-11-10-20(29-22(21)15-28-14-19)12-23(27)25-18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,19-22,24,26H,10-15H2,(H,25,27)/t19-,20-,21-,22+/m0/s1	UTTUQCGEIXLGEI-MYGLTJDJSA-N	C1C[C@H]2[C@@H](COC[C@H](CN2)O)O[C@@H]1CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	C23H28N2O4				lincs	LSM-11316;	;formula	C23H28N2O4
chebi:34626				Chlorobenzilate		RAPBNVDSDCTNRC-UHFFFAOYSA-N	CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	325.187	Ethyl 2-hydroxy-2,2-bis(4-chlorophenyl)acetate	InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3	C16H14Cl2O3	Ethyl-4,4'-dichlorobenzilate	Chlorobenzilate				cas	510-15-6;	;kegg	C14574;	;formula	C16H14Cl2O3
chebi:118417				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-pyridinecarboxamide		InChI=1S/C26H25N3O4/c30-17-24-23(29-26(32)20-12-14-27-15-13-20)11-10-22(33-24)16-25(31)28-21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-15,22-24,30H,16-17H2,(H,28,31)(H,29,32)/t22-,23-,24-/m0/s1	C1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)C[C@@H]3C=C[C@@H]([C@@H](O3)CO)NC(=O)C4=CC=NC=C4	443.495	C26H25N3O4	WWBREHKQUAGTED-HJOGWXRNSA-N				lincs	LSM-29866;	;formula	C26H25N3O4
chebi:107674				2-[[2-[(4-chlorophenyl)thio]-1-oxoethyl]amino]-N-(4-methoxyphenyl)benzamide		C22H19ClN2O3S	COC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2NC(=O)CSC3=CC=C(C=C3)Cl	426.918	XYHKGPIVBRCZEV-UHFFFAOYSA-N	InChI=1S/C22H19ClN2O3S/c1-28-17-10-8-16(9-11-17)24-22(27)19-4-2-3-5-20(19)25-21(26)14-29-18-12-6-15(23)7-13-18/h2-13H,14H2,1H3,(H,24,27)(H,25,26)		chebi:22702		lincs	LSM-19053;	;formula	C22H19ClN2O3S
chebi:4139				D-galactopyranose		WQZGKKKJIJFFOK-SVZMEOIVSA-N	OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O	D-galactopyranose	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1	D-galactose	C6H12O6	D-Galactose	180.15590		chebi:37621	chebi:12936		wikipedia	Galactose;	;beilstein	1281605;	;kegg	C00124;	;formula	C6H12O6;	;gmelin	83257;	;cas	59-23-4	10257-28-0;	;pmid	19913595	1378088	17336832;	;knapsack	C00019681;	;reaxys	1281605
chebi:129391				1-[(1R,2aR,8bR)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone		C1[C@H]2[C@H]([C@@H](N2S(=O)(=O)C3=CC=CC=C3)CO)C4=CC=CC=C4N1C(=O)CC5=CC=CC=C5	JVDZBXYYJOYVHG-SONWIMMPSA-N	448.536	C25H24N2O4S	InChI=1S/C25H24N2O4S/c28-17-23-25-20-13-7-8-14-21(20)26(24(29)15-18-9-3-1-4-10-18)16-22(25)27(23)32(30,31)19-11-5-2-6-12-19/h1-14,22-23,25,28H,15-17H2/t22-,23-,25+/m0/s1				lincs	LSM-40942;	;formula	C25H24N2O4S
chebi:127424				2-[(3R,6aS,8S,10aS)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide		C25H30ClFN2O4	KQYUNFJNSHJWKC-NAVOZUGXSA-N	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC=C(C=C3)Cl)O)O[C@@H]1CC(=O)NCC4=CC(=CC=C4)F	476.969	InChI=1S/C25H30ClFN2O4/c26-19-6-4-17(5-7-19)13-29-14-21(30)15-32-16-24-23(29)9-8-22(33-24)11-25(31)28-12-18-2-1-3-20(27)10-18/h1-7,10,21-24,30H,8-9,11-16H2,(H,28,31)/t21-,22+,23+,24-/m1/s1				lincs	LSM-38982;	;formula	C25H30ClFN2O4
chebi:88587				PC(24:0/18:4(6Z,9Z,12Z,15Z))		GPCho(24:0/18:4w3)	PC(24:0/18:4w3)	Phosphatidylcholine(24:0/18:4)	IETKDEZWCHUMKL-XVZQVVRQSA-N	1-Lignoceroyl-2-stearidonoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(24:0/18:4n3)	Lecithin	866.243	PC(24:0/18:4n3)	Phosphatidylcholine(42:4)	GPCho(42:4)	C50H92NO8P	PC aa C42:4	GPCho(24:0/18:4)	trimethyl(2-{[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)azanium	C([C@@](COC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,28,33,35,48H,6-8,10,12-14,16,18-20,22-27,29-32,34,36-47H2,1-5H3/b11-9-,17-15-,28-21-,35-33-/t48-/m1/s1	Phosphatidylcholine(24:0/18:4w3)	PC(42:4)	GPCho(24:0/18:4n3)	PC(24:0/18:4)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08766;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H92NO8P;	;pmid	24023812
chebi:94361				(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(3R,6S,9R,12R,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide		GOANGOSGGZAITB-SVCSGJSHSA-N	988.164	CCC(C)[C@@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSCCCC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OC)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N)C(C)(C)C)CC(=O)N)CCC(=O)N	InChI=1S/C45H69N11O12S/c1-7-24(2)36-42(65)51-27(16-17-32(46)57)38(61)52-29(21-33(47)58)39(62)53-30(23-69-19-9-11-35(60)50-28(40(63)54-36)20-25-12-14-26(68-6)15-13-25)44(67)56-18-8-10-31(56)41(64)55-37(45(3,4)5)43(66)49-22-34(48)59/h12-15,24,27-31,36-37H,7-11,16-23H2,1-6H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,66)(H,50,60)(H,51,65)(H,52,61)(H,53,62)(H,54,63)(H,55,64)/t24?,27-,28+,29+,30+,31+,36-,37-/m1/s1	C45H69N11O12S		chebi:23449		lincs	LSM-5025;	;formula	C45H69N11O12S
chebi:79284				trehalulose		InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-3-12(20)10(19)7(16)5(2-14)23-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12-/m1/s1	C12H22O11	trehalulose	NMXLJRHBJVMYPD-IPFGBZKGSA-N	1-O-alpha-D-glucopyranosyl-beta-D-fructofuranose	OC[C@H]1O[C@](O)(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	342.29650	alpha-D-glucopyranosyl-(1<->1)-beta-D-fructofuranose				patent	EP2418971	US2012070386	KR20120023665;	;reaxys	10118256;	;metacyc	CPD-15713;	;formula	C12H22O11;	;pmid	20492546	23411229	17597061	24411451
chebi:94703				3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[4-(diethylamino)butylamino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one		C23H32Cl2N6O3	511.445	NHOUHWHGHAFDOP-UHFFFAOYSA-N	InChI=1S/C23H32Cl2N6O3/c1-6-30(7-2)11-9-8-10-26-22-27-13-15-14-31(23(32)29(3)21(15)28-22)20-18(24)16(33-4)12-17(34-5)19(20)25/h12-13H,6-11,14H2,1-5H3,(H,26,27,28)	CCN(CC)CCCCNC1=NC=C2CN(C(=O)N(C2=N1)C)C3=C(C(=CC(=C3Cl)OC)OC)Cl		chebi:51681		lincs	LSM-5749;	;formula	C23H32Cl2N6O3
chebi:88921				1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-one		5-(2,6,6-Trimethyl-1-cyclohexenyl)-4-penten-3-one	(1E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-one	beta Methyl ionone	FEMA 2712	beta-N-Methyl ionone	1-penten-3-one-(2,6,6-trimethyl-1-cyclohen-1-yl)	1-Methyl-b-ionone	LMWNGLDCJDIIBR-CMDGGOBGSA-N	beta-Iraldeine	beta-Methylionone	1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-Penten-3-one	Methyl-beta-ionone	b-Methylionone	5-(2,6, 6-Trimethyl-1-cyclohexenyl)-4-penten-3-one	CCC(/C=C/C1=C(C)CCCC1(C)C)=O	InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9H,5-7,10H2,1-4H3/b9-8+	Methyl ionone	(1E)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)pent-1-en-3-one	206.324	C14H22O				cas	127-43-5;	;hmdb	HMDB38130;	;pmid	24023812;	;formula	C14H22O
chebi:131939				[4)-[beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-D-Galp-(1->3)]-beta-L-Rhap-(1->4)-beta-D-Glcp-(1->]n		Streptococcus suis serotype 1/2 desialylated polysaccharide	(C40H66N2O29)n.H2O	S. suis serotype 1/2 desialylated polysaccharide	[4)-[N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-[alpha-D-galactosyl-(1->3)]-beta-L-rhamnosyl-(1->4)-beta-D-glucosyl-(1->]n	[4)[GalNAc(beta1-4)GlcNAc(beta1-3)]Gal(beta1-4)[Gal(alpha1-3)]Rha(beta1-4)Glc(beta1-]n	0.0	[4)-[beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->3)]-beta-D-Gal-(1->4)-[alpha-D-Gal-(1->3)]-beta-L-Rha-(1->4)-beta-D-Glc-(1->]n	[4)-[beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-D-Galp-(1->3)]-beta-L-Rhap-(1->4)-beta-D-Glcp-(1->]n				pmid	26912653;	;formula	(C40H66N2O29)n.H2O
chebi:76291				nonanoyl-CoA(4-)		903.72500	InChI=1S/C30H52N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h17-19,23-25,29,40-41H,4-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t19-,23-,24-,25+,29-/m1/s1	3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(nonanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} diphosphate)	WLDUTYVSAGSKIV-FUEUKBNZSA-J	nonanoyl-coenzyme A(4-)	nonanoyl-CoA	C30H48N7O17P3S	CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:90546	chebi:77332		formula	C30H48N7O17P3S
chebi:103158				(3S,6aR,8R,10aR)-8-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(3,5-dimethyl-4-isoxazolyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		XOXZVIQHUYDNGA-MLHJIOFPSA-N	436.503	InChI=1S/C21H32N4O6/c1-12-20(13(2)31-24-12)23-21(28)25-9-15(26)10-29-11-18-17(25)6-5-16(30-18)7-19(27)22-8-14-3-4-14/h14-18,26H,3-11H2,1-2H3,(H,22,27)(H,23,28)/t15-,16+,17+,18-/m0/s1	C21H32N4O6	CC1=C(C(=NO1)C)NC(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)NCC4CC4)O				lincs	LSM-14503;	;formula	C21H32N4O6
chebi:75509				7-O-(6-p-coumaroylglucosyl)chrysoeriol		[H]C(=Cc1ccc(O)cc1)C(=O)OC[C@H]1OC(Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(OC)c2)[C@H](O)[C@@H](O)[C@@H]1O	608.54620	C31H28O13	InChI=1S/C31H28O13/c1-40-23-10-16(5-8-19(23)33)22-13-21(35)27-20(34)11-18(12-24(27)43-22)42-31-30(39)29(38)28(37)25(44-31)14-41-26(36)9-4-15-2-6-17(32)7-3-15/h2-13,25,28-34,37-39H,14H2,1H3/t25-,28-,29+,30-,31?/m1/s1	5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-[3-(4-hydroxyphenyl)prop-2-enoyl]-D-glucopyranoside	UYBZJEQWERUTFO-MVRMALISSA-N		chebi:25401	chebi:36087		formula	C31H28O13
chebi:111515				1,2-dihexadecanoyl-sn-glycero-3-phospho-L-serine(1-)		(2S,8R)-2-azaniumyl-8-(hexadecanoyloxy)-5-oxido-5,11-dioxo-4,6,10-trioxa-5lambda(5)-phosphahexacosan-1-oate	734.962	1,2-dihexadecanoyl-sn-glycero-3-phospho-L-serine	InChI=1S/C38H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)(H,44,45)/p-1/t34-,35+/m1/s1	KLFKZIQAIPDJCW-GPOMZPHUSA-M	C38H73NO10P	1,2-dipalmitoyl-sn-glycero-3-phospho-L-serine(1-)	P(=O)(OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O)(OC[C@@H](C([O-])=O)[NH3+])[O-]		chebi:57262		pmid	25472445;	;formula	C38H73NO10P
chebi:121276				(3,5-dichlorophenyl)-[4-[2-(trifluoromethyl)-4-quinolinyl]-1-piperazinyl]methanone		C21H16Cl2F3N3O	LUUOWXXADLJYNT-UHFFFAOYSA-N	InChI=1S/C21H16Cl2F3N3O/c22-14-9-13(10-15(23)11-14)20(30)29-7-5-28(6-8-29)18-12-19(21(24,25)26)27-17-4-2-1-3-16(17)18/h1-4,9-12H,5-8H2	C1CN(CCN1C2=CC(=NC3=CC=CC=C32)C(F)(F)F)C(=O)C4=CC(=CC(=C4)Cl)Cl	454.273				lincs	LSM-32719;	;formula	C21H16Cl2F3N3O
chebi:72848				HEDE		hydroxyicosadienoic acids	324.49800	hydroxyeicosadienoic acids	hydroxyicosadienoic acid	C20H36O3	hydroxyeicosadienoic acid		chebi:15904	chebi:24654	chebi:26208		formula	C20H36O3
chebi:105774				4-fluorobenzoic acid (3,4-dihydro-2H-naphthalen-1-ylideneamino) ester		C1CC2=CC=CC=C2C(=NOC(=O)C3=CC=C(C=C3)F)C1	DLGPJPAZWZLENV-UHFFFAOYSA-N	C17H14FNO2	283.298	InChI=1S/C17H14FNO2/c18-14-10-8-13(9-11-14)17(20)21-19-16-7-3-5-12-4-1-2-6-15(12)16/h1-2,4,6,8-11H,3,5,7H2				lincs	LSM-17136;	;formula	C17H14FNO2
chebi:30163				diboron trioxide		Boric oxide	Boron oxide	Boric anhydride	69.62020	O=BOB=O	diboron trioxide	B2O3	JKWMSGQKBLHBQQ-UHFFFAOYSA-N	InChI=1S/B2O3/c3-1-5-2-4				cas	1303-86-2;	;gmelin	11108;	;formula	B2O3
chebi:89558				PC(18:3(6Z,9Z,12Z)/18:2(9Z,12Z))		1-gamma-Linolenoyl-2-linoleoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:3n6/18:2n6)	GPCho(36:5)	Lecithin	GPCho(18:3w6/18:2w6)	C44H78NO8P	PC(18:3n6/18:2n6)	Phosphatidylcholine(36:5)	trimethyl(2-{[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium	1-g-Linolenoyl-2-linoleoyl-sn-glycero-3-phosphocholine	HBJOLTVTFPGCMX-XXDURKHJSA-N	GPCho(18:3n6/18:2n6)	PC(18:3/18:2)	InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26,28,42H,6-13,18-19,24-25,27,29-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,28-26-/t42-/m1/s1	PC(18:3w6/18:2w6)	Phosphatidylcholine(18:3w6/18:2w6)	GPCho(18:3/18:2)	PC(36:5)	PC aa C36:5	780.067	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:3/18:2)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08171;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H78NO8P
chebi:93488				2-(1,3-benzoxazol-2-ylamino)-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one		InChI=1S/C19H20N4O2/c24-14-8-5-7-13-16(14)19(10-3-4-11-19)23-17(20-13)22-18-21-12-6-1-2-9-15(12)25-18/h1-2,6,9H,3-5,7-8,10-11H2,(H2,20,21,22,23)	FDNVTCDQGOVLPM-UHFFFAOYSA-N	C19H20N4O2	C1CCC2(C1)C3=C(CCCC3=O)NC(=N2)NC4=NC5=CC=CC=C5O4	336.388				lincs	LSM-3906;	;formula	C19H20N4O2
chebi:86354				2-hydroxyacrylic acid		InChI=1S/C3H4O3/c1-2(4)3(5)6/h4H,1H2,(H,5,6)	OC(=C)C(O)=O	88.06210	FEWFXBUNENSNBQ-UHFFFAOYSA-N	C3H4O3	2-hydroxyprop-2-enoic acid		chebi:79020		reaxys	1920699;	;formula	C3H4O3
chebi:16224		chebi:4214	chebi:21064	chebi:43904		alpha-D-mannopyranuronic acid		alpha-D-mannopyranuronic acid	AEMOLEFTQBMNLQ-BYHBOUFCSA-N	O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O	D-Mannuronic acid	194.13940	C6H10O7	InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4-,6-/m0/s1	D-mannuronic acid		chebi:79047		pdbechem	MAV;	;kegg	C02024;	;formula	194.13940	C6H10O7;	;cas	6906-37-2	1986-14-7;	;drugbank	DB01982;	;reaxys	1727749
chebi:93466				1-(3,5-dimethyl-1-phenyl-4-pyrazolyl)-N-[4-(phenylmethyl)-1-piperazinyl]methanimine		CC1=C(C(=NN1C2=CC=CC=C2)C)C=NN3CCN(CC3)CC4=CC=CC=C4	C23H27N5	373.495	FOORCIAZMIWALX-UHFFFAOYSA-N	InChI=1S/C23H27N5/c1-19-23(20(2)28(25-19)22-11-7-4-8-12-22)17-24-27-15-13-26(14-16-27)18-21-9-5-3-6-10-21/h3-12,17H,13-16,18H2,1-2H3				lincs	LSM-3880;	;formula	C23H27N5
chebi:133091				gamma-Glu-Ala(1-)		InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-1/t4-,5-/m0/s1	L-gamma-Glu-L-Ala(1-)	[NH3+][C@H](C([O-])=O)CCC(=O)N[C@H](C(=O)[O-])C	gamma-glutamylalanine(1-)	(2S)-2-azaniumyl-5-{[(1S)-1-carboxylatoethyl]amino}-5-oxopentanoate	C8H13N2O5	L-gamma-glutamyl-L-alanine(1-)	WQXXXVRAFAKQJM-WHFBIAKZSA-M	217.200	gamma-glutamylalanine				formula	C8H13N2O5
chebi:125718				(6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		389.266	CS(=O)(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br	InChI=1S/C14H17BrN2O4S/c1-22(20,21)16-6-11-14(9-2-4-10(15)5-3-9)12(8-18)17(11)13(19)7-16/h2-5,11-12,14,18H,6-8H2,1H3/t11-,12-,14+/m1/s1	CWJBQADCDQSGJH-BZPMIXESSA-N	C14H17BrN2O4S				lincs	LSM-37287;	;formula	C14H17BrN2O4S
chebi:62595				(2R)-2-[(1R)-1-hydroxy-16-\{(1S,2R)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl\}hexadecyl]hexacosanoic acid		CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O	InChI=1S/C84H166O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-32-38-44-50-56-62-68-74-81(84(87)88)83(86)76-70-64-58-52-46-40-34-37-43-49-55-61-67-73-80-77-79(80)72-66-60-54-48-42-36-31-28-29-33-39-45-51-57-63-69-75-82(85)78(3)71-65-59-53-47-41-35-30-21-19-17-15-13-11-9-7-5-2/h78-83,85-86H,4-77H2,1-3H3,(H,87,88)/t78-,79+,80-,81+,82-,83+/m0/s1	C84H166O4	(2R)-2-[(1R)-1-hydroxy-16-{(1S,2R)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid	LQRWPROGZHUOSE-CGQPVWOFSA-N	1240.21440		chebi:62583		reaxys	19885805;	;formula	C84H166O4;	;pmid	20875402
chebi:5104				Flumiclorac pentyl		InChI=1S/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3	IRECWLYBCAZIJM-UHFFFAOYSA-N	C21H23ClFNO5	S-23031	423.863	Flumiclorac pentyl	CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl		chebi:23763		cas	87546-18-7;	;kegg	C10990;	;formula	C21H23ClFNO5
chebi:81646				Pretetramid		NC(=O)c1c(O)cc2cc3cc4cccc(O)c4c(O)c3c(O)c2c1O	C19H13NO6	ZZAJNFHIGVVCFT-UHFFFAOYSA-N	Pretetramide	InChI=1S/C19H13NO6/c20-19(26)15-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)16(23)13(8)17(24)14(9)18(15)25/h1-6,21-25H,(H2,20,26)	351.30960				kegg	C18295;	;formula	C19H13NO6
chebi:63813				adenosine 5'-pentaphosphate(6-)		adenosine 5'-pentaphosphate	661.09320	InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/p-6/t4-,6-,7-,10-/m1/s1	adenosine 5'-pentaphosphate hexa-anion	C10H12N5O19P5	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O	5'-O-[({[({[(phosphonatooxy)phosphinato]oxy}phosphinato)oxy]phosphinato}oxy)phosphinato]adenosine	WYJWVZZCMBUPSP-KQYNXXCUSA-H				pmid	12121577;	;formula	C10H12N5O19P5;	;metacyc	CPD-11561
chebi:95156				5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid		C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2	YBJHBAHKTGYVGT-UHFFFAOYSA-N	244.312	InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)	C10H16N2O3S		chebi:51570		lincs	LSM-6430;	;formula	C10H16N2O3S
chebi:62416				dammarenediol-II		(20S)-dammar-24-ene-3beta,20-diol	dammar-24-ene-20(SS),3beta-diol	InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1	dammarenediol II	dammar-24-ene-3beta,20-diol	444.73270	dammarenediol	8-methyl-18-nor-lanost-24-ene-3beta,20-diol	(3beta)-dammar-24-ene-3,20-diol	C30H52O2	NLHQJXWYMZLQJY-TXNIMPHESA-N	3beta-glucodammar-24-ene-3,20-diol	[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@@](C)(O)CCC=C(C)C	8-methyl-18-nor-lanost-24-en-3beta,20-diol	(20S)-dammarenediol	dammarenediol-II		chebi:26878	chebi:35681		cas	14351-29-2;	;pmid	2828553	17088293	16962103	8124758;	;formula	C30H52O2;	;reaxys	2511034
chebi:130128				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		InChI=1S/C28H40N4O5/c1-18(2)29-28(35)30-22-9-12-25-24(13-22)27(34)32(20(4)17-33)14-19(3)26(37-25)16-31(5)15-21-7-10-23(36-6)11-8-21/h7-13,18-20,26,33H,14-17H2,1-6H3,(H2,29,30,35)/t19-,20+,26+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC)[C@H](C)CO	C28H40N4O5	ZELRDESQNQXQCO-OUDXUNEISA-N	512.642				lincs	LSM-41678;	;formula	C28H40N4O5
chebi:33062				as-indacene		as-indacene	C12H8	InChI=1S/C12H8/c1-3-9-7-8-10-4-2-6-12(10)11(9)5-1/h1-8H	C1=Cc2c3C=CC=c3ccc2=C1	152.19192	KNNXFYIMEYKHBZ-UHFFFAOYSA-N		chebi:51118		beilstein	2960023;	;gmelin	1782598;	;formula	C12H8
chebi:79841				17alpha,2alpha-Dimethyl-17beta-hydroxy-4-androsten-3-one		InChI=1S/C21H32O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h11,13,15-17,23H,5-10,12H2,1-4H3/t13-,15-,16+,17+,19+,20+,21+/m1/s1	2alpha,17-Dimethyltestosterone	C21H32O2	QLPXACPMYLBLST-BRRPRDELSA-N	C[C@@H]1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3CCC2=CC1=O	316.47760				kegg	C15339;	;formula	C21H32O2
chebi:77530				all-trans-retinol-R		C20H29OR	C\\C(=C/CO[*])\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C				formula	C20H29OR
chebi:34800				isophorone		C9H14O	HJOVHMDZYOCNQW-UHFFFAOYSA-N	Isoacetophorone	3,5,5-Trimethyl-2-cyclohexen-1-on	Isoforone	Isophorone	InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3	1,1,3-Trimethyl-3-cyclohexene-5-one	CC1=CC(=O)CC(C)(C)C1	138.20690	Isooctopherone	Izoforon	3,5,5-trimethylcyclohex-2-en-1-one		chebi:3992	chebi:51689		wikipedia	Isophorone;	;beilstein	1280721;	;kegg	C14743;	;hmdb	HMDB31195;	;formula	C9H14O;	;cas	78-59-1;	;pmid	23506080	23923622	23183344	23472460;	;knapsack	C00030540;	;reaxys	1280721
chebi:115309				N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		427.560	InChI=1S/C20H33N3O5S/c1-7-29(25,26)21-16-8-9-18-17(10-16)20(24)23(5)12-19(27-6)14(2)11-22(4)15(3)13-28-18/h8-10,14-15,19,21H,7,11-13H2,1-6H3/t14-,15-,19+/m1/s1	UQDKPOMZCZHHDG-CLCXKQKWSA-N	C20H33N3O5S	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C)C		chebi:24995		lincs	LSM-26766;	;formula	C20H33N3O5S
chebi:62200				galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate		InChI=1S/C149H270N2O78P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-104(169)208-88(66-60-54-48-42-35-29-23-17-11-5)72-106(171)215-132-108(151-102(167)71-87(65-59-53-47-41-34-28-22-16-10-4)207-103(168)67-61-55-49-43-36-30-24-18-12-6)138(204-82-98-112(175)131(214-105(170)70-86(159)64-58-52-46-40-33-27-21-15-9-3)107(139(211-98)229-233(200,201)202)150-101(166)69-85(158)63-57-51-45-39-32-26-20-14-8-2)213-100(130(132)226-230(191,192)193)84-206-148(146(187)188)74-95(223-149(147(189)190)73-89(160)109(172)125(224-149)91(162)76-153)129(128(225-148)93(164)78-155)219-144-122(185)134(136(227-231(194,195)196)126(217-144)92(163)77-154)222-145-123(186)135(137(228-232(197,198)199)127(218-145)94(165)81-203-141-119(182)116(179)117(180)124(216-141)90(161)75-152)221-143-121(184)133(220-142-120(183)115(178)111(174)97(80-157)210-142)113(176)99(212-143)83-205-140-118(181)114(177)110(173)96(79-156)209-140/h85-100,107-145,152-165,172-186H,7-84H2,1-6H3,(H,150,166)(H,151,167)(H,187,188)(H,189,190)(H2,191,192,193)(H2,194,195,196)(H2,197,198,199)(H2,200,201,202)/t85-,86-,87-,88-,89-,90+,91-,92+,93-,94+,95-,96-,97-,98-,99-,100-,107-,108-,109-,110+,111-,112-,113-,114+,115+,116+,117+,118-,119+,120-,121-,122+,123+,124-,125-,126-,127-,128-,129-,130-,131-,132-,133+,134-,135-,136-,137-,138-,139-,140+,141+,142-,143-,144-,145-,148-,149-/m1/s1	[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP(O)(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6OP(=O)(O)O)[C@H](CO)O)O[C@@H]7[C@@H](C[C@](O[C@@]7([C@@H](CO)O)[H])(OC[C@@H]8[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]9[C@H]([C@@H]([C@H]([C@H](O9)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O8)C(O)=O)O[C@]%10(C(O)=O)C[C@@H](O)[C@H]([C@](O%10)([C@H](O)CO)[H])O)O)O	3461.606	C149H270N2O78P4	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[alpha-D-galactopyranosyl-(1->6)-[alpha-D-glucopyranosyl-(1->3)]-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose	SCHCLYNSYWDAGC-BYLJMSECSA-N		chebi:25051	chebi:87659		formula	C149H270N2O78P4
chebi:81504				1,2,3,7,8,9-Hexachlorodibenzodioxin		C12H2Cl6O2	390.86100	1,2,3,7,8,9-Hexachlorodibenzo-p-dioxin	LGIRBUBHIWTVCK-UHFFFAOYSA-N	1,2,3,7,8,9-HxCDD	InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-12-6(19-5)2-4(14)8(16)10(12)18/h1-2H	PCDD 70	Clc1cc2Oc3cc(Cl)c(Cl)c(Cl)c3Oc2c(Cl)c1Cl				cas	19408-74-3;	;kegg	C18102;	;formula	C12H2Cl6O2
chebi:63994				16-HETE		(5Z,8Z,11Z,14Z)-16-hydroxyeicosa-5,8,11,14-tetraenoic acid	C20H32O3	16-hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid	(all-cis)-16-hydroxy-5,8,11,14-eicosatetraenoic acid	JEKNPVYFNMZRJG-UFINWASNSA-N	16-hydroxyarachidonic acid	320.46630	CCCCC(O)\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O	(all-cis)-16-hydroxy-5,8,11,14-icosatetraenoic acid	(5Z,8Z,11Z,14Z)-16-hydroxyicosa-5,8,11,14-tetraenoic acid	InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14-		chebi:36275		cas	128914-46-5;	;reaxys	9285734;	;formula	C20H32O3
chebi:58907				precursor Z(2-)		343.18950	8-amino-10,12-dioxo-4,4a,6,9,10,11,11a,12-octahydro-5aH-[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-12a-id-2-olate 2-oxide	C10H10N5O7P	Nc1nc2NC3OC4COP([O-])(=O)O[C-]4C(=O)C3Nc2c(=O)[nH]1	ROJNDKOWKSXJGJ-UHFFFAOYSA-M	InChI=1S/C10H11N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,9,12H,1H2,(H,18,19)(H4,11,13,14,15,17)/q-1/p-1				pmid	12571227;	;formula	C10H10N5O7P
chebi:127188				1-[2-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]-1-cyclopentanol		446.585	C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)CC5=CN=CN=C5)O	C27H34N4O2	XBLMBZLFERXHHT-JIMJEQGWSA-N	InChI=1S/C27H34N4O2/c32-19-25-26(23-7-5-21(6-8-23)9-12-27(33)10-1-2-11-27)24-18-30(13-3-4-14-31(24)25)17-22-15-28-20-29-16-22/h5-8,15-16,20,24-26,32-33H,1-4,10-11,13-14,17-19H2/t24-,25+,26+/m0/s1				lincs	LSM-38748;	;formula	C27H34N4O2
chebi:128418				(2R,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C30H39N3O4	InChI=1S/C30H39N3O4/c1-21-17-33(22(2)20-34)30(35)27-15-25(10-9-23-11-13-26(36-4)14-12-23)16-31-29(27)37-28(21)19-32(3)18-24-7-5-6-8-24/h11-16,21-22,24,28,34H,5-8,17-20H2,1-4H3/t21-,22+,28-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4CCCC4)[C@H](C)CO	AZUAACLSGPQINZ-TYPXCFOJSA-N	505.649		chebi:51683		lincs	LSM-39973;	;formula	C30H39N3O4
chebi:75667				(+)-catechin-(4alpha->8)-(-)-epigallocatechin		O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1cc(O)c(O)c(O)c1	InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(10-1-2-14(32)16(34)3-10)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)11-4-19(37)26(40)20(38)5-11/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25+,27+,28-,29-/m1/s1	594.51960	YJMNEZANCYQLJR-QKFRQTJPSA-N	C30H26O13	(2R,2'R,3S,3'R,4S)-2-(3,4-dihydroxyphenyl)-2'-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol				reaxys	4777428;	;formula	C30H26O13
chebi:122035				1-(4-chlorophenyl)-3-[2-(2-furanylmethyl)cyclohexyl]urea		332.825	RBZBREHMJDJRDP-UHFFFAOYSA-N	C18H21ClN2O2	C1CCC(C(C1)CC2=CC=CO2)NC(=O)NC3=CC=C(C=C3)Cl	InChI=1S/C18H21ClN2O2/c19-14-7-9-15(10-8-14)20-18(22)21-17-6-2-1-4-13(17)12-16-5-3-11-23-16/h3,5,7-11,13,17H,1-2,4,6,12H2,(H2,20,21,22)				lincs	LSM-33478;	;formula	C18H21ClN2O2
chebi:45686				N(5)-sulfo-FADH2		InChI=1S/C27H35N9O18P2S/c1-10-3-12-13(4-11(10)2)36(57(48,49)50)18-24(32-27(43)33-25(18)42)34(12)5-14(37)19(39)15(38)6-51-55(44,45)54-56(46,47)52-7-16-20(40)21(41)26(53-16)35-9-31-17-22(28)29-8-30-23(17)35/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,48,49,50)(H2,32,33,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1	DNHISRBGMCVSPB-UYBVJOGSSA-N	C27H35N9O18P2S	adenosine 5'-(3-{D-ribo-5-[7,8-dimethyl-2,4-dioxo-5-sulfo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl} dihydrogen diphosphate)	867.62900	Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3[nH]c(=O)[nH]c(=O)c3N(c2cc1C)S(O)(=O)=O		chebi:35719	chebi:24040		pdbechem	SFD;	;formula	C27H35N9O18P2S
chebi:123821				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C30H45N3O6S/c1-22-19-33(23(2)21-34)30(35)27-18-25(31(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-32(6)40(36,37)26-13-8-7-9-14-26/h7-9,13-16,18,22-24,29,34H,10-12,17,19-21H2,1-6H3/t22-,23-,24+,29+/m1/s1	C30H45N3O6S	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3	575.762	GPFIDTWNGXWRJK-CHCBTGSZSA-N		chebi:24995		lincs	LSM-35263;	;formula	C30H45N3O6S
chebi:71038				3-hydroxyadipyl-CoA		OTEACGAEDCIMBS-FOLKQPSDSA-N	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCC(O)=O	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxy-3-hydroxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	S-(5-carboxy-3-hydroxypentanoyl)-coenzyme A	3-hydroxyadipoyl-CoA	InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14?,15-,20-,21-,22+,26-/m1/s1	3-hydroxyadipoyl-coenzyme A	911.65900	S-(5-carboxy-3-hydroxypentanoyl)-CoA	C27H44N7O20P3S		chebi:65260		metacyc	3-HYDROXYADIPYL-COA;	;formula	C27H44N7O20P3S
chebi:121419				N-[[(4-methyl-2-pyridinyl)amino]-sulfanylidenemethyl]-3-phenyl-2-propenamide		BYKDOZUSBHVCRR-UHFFFAOYSA-N	297.376	InChI=1S/C16H15N3OS/c1-12-9-10-17-14(11-12)18-16(21)19-15(20)8-7-13-5-3-2-4-6-13/h2-11H,1H3,(H2,17,18,19,20,21)	C16H15N3OS	CC1=CC(=NC=C1)NC(=S)NC(=O)C=CC2=CC=CC=C2				lincs	LSM-32862;	;formula	C16H15N3OS
chebi:90803				alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide		O([C@H]1[C@@H]([C@@H](NC(C)=O)[C@H](O[C@@H]2[C@H]([C@H](O[C@H]3[C@@H]([C@H]([C@H](OC[C@@H]([C@@H](*)O)NC(*)=O)O[C@@H]3CO)O)O)O[C@@H]([C@@H]2O)CO)O)O[C@@H]1CO)O)[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O[C@@H]5O[C@H]([C@H]([C@H]([C@@H]5O)O)O)C	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	C36H60N2O27R2	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	952.860	alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		chebi:23073		formula	C36H60N2O27R2
chebi:70218				Dichotomide X		C23H23N3O5	COC(=O)\\C=C/NC(=O)c1cc2c3ccccc3[nH]c2c(n1)[C@H](C)OC(=O)C(\\C)=C/C	421.44580	InChI=1S/C23H23N3O5/c1-5-13(2)23(29)31-14(3)20-21-16(15-8-6-7-9-17(15)25-21)12-18(26-20)22(28)24-11-10-19(27)30-4/h5-12,14,25H,1-4H3,(H,24,28)/b11-10-,13-5-/t14-/m0/s1	FYJIMBXWGFOPJQ-UKUHQPLKSA-N				pmid	21090796;	;formula	C23H23N3O5
chebi:27148				tris-L-cysteinyl triiron tetrasulfide		tris-L-cysteinyl triiron tetrasulfide	mu3-sulfido-tri-mu-sulfidotris(S-cysteinyliron)		chebi:21137		
chebi:127092				(6R,7R,8S)-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C1COCCN1CC(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F	C25H28FN3O4	RQPOLBJBOCWUQJ-SGIRGMQISA-N	453.507	InChI=1S/C25H28FN3O4/c26-20-3-1-2-19(12-20)17-4-6-18(7-5-17)25-21-13-28(15-24(32)29(21)22(25)16-30)23(31)14-27-8-10-33-11-9-27/h1-7,12,21-22,25,30H,8-11,13-16H2/t21-,22+,25+/m0/s1				lincs	LSM-38655;	;formula	C25H28FN3O4
chebi:69895				(R)-((4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-4-yl) 2-amino-2-methylbutanoate		InChI=1S/C20H29NO4/c1-6-19(4,21)18(23)25-17-14-11(2)10-24-16(14)15(22)13-9-7-8-12(3)20(13,17)5/h10,12-13,17H,6-9,21H2,1-5H3/t12-,13-,17+,19+,20+/m0/s1	[H][C@@]12CCC[C@H](C)[C@@]1(C)[C@H](OC(=O)[C@](C)(N)CC)c1c(C)coc1C2=O	C20H29NO4	(4S,4aR,5S,8aR)-3,4a,5-Trimethyl-9-oxo-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-4-yl L-isovalinate	347.44860	CWFCNWIAOJWEMI-AIWDOVQNSA-N				pmid	21661732;	;formula	C20H29NO4
chebi:122995				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		HOUMZMKGURXYQW-VARILPKDSA-N	C1COCCN1C(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	453.489	C24H27N3O6	InChI=1S/C24H27N3O6/c28-14-21-23-19(11-17(32-21)12-22(29)27-6-8-31-9-7-27)18-10-16(3-4-20(18)33-23)26-24(30)15-2-1-5-25-13-15/h1-5,10,13,17,19,21,23,28H,6-9,11-12,14H2,(H,26,30)/t17-,19-,21+,23+/m0/s1				lincs	LSM-34438;	;formula	C24H27N3O6
chebi:69194				Grassypeptolide G		InChI=1S/C59H77N9O9S2/c1-34(2)48-52(71)60-37(6)36(5)59(76)77-47(31-41-25-18-13-19-26-41)57(74)67(10)49(35(3)4)58(75)68-28-20-27-44(68)56(73)66(9)46(30-40-23-16-12-17-24-40)54-62-42(32-79-54)50(69)61-38(7)53-63-43(33-78-53)55(72)65(8)45(51(70)64-48)29-39-21-14-11-15-22-39/h11-19,21-26,34-38,42-49H,20,27-33H2,1-10H3,(H,60,71)(H,61,69)(H,64,70)/t36-,37-,38-,42+,43+,44+,45-,46-,47+,48-,49+/m1/s1	C59H77N9O9S2	(2R,5R,9R,12S,18S,21S,24R,25R,28R,31R,34R)-9,21,31-Tribenzyl-18,28-diisopropyl-2,10,19,24,25,32-hexamethyl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.[15,8].0[12,16]]octatri aconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone	1120.42800	CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CSC(=N2)[C@@H](C)NC(=O)[C@@H]2CSC(=N2)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC1=O	ULECEIQKIPOQCI-PEUUUMOWSA-N		chebi:35213		pmid	21806011;	;formula	C59H77N9O9S2
chebi:75237				[8)-alpha-Neu5Pr-(2->]10		3070.82690	[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CC)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O	(NeuPr)-10	NENONXIRSLBESH-XPXNXBEHSA-N	alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr	3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid	[alpha-NeuNPr-(2->8)]10	InChI=1S/C120H192N10O81/c1-11-61(152)121-71-41(141)21-111(192,101(172)173)202-92(71)82(163)52(32-132)193-113(103(176)177)23-43(143)73(123-63(154)13-3)94(204-113)84(165)54(34-134)195-115(105(180)181)25-45(145)75(125-65(156)15-5)96(206-115)86(167)56(36-136)197-117(107(184)185)27-47(147)77(127-67(158)17-7)98(208-117)88(169)58(38-138)199-119(109(188)189)29-49(149)79(129-69(160)19-9)100(210-119)90(171)60(40-140)201-120(110(190)191)30-50(150)80(130-70(161)20-10)99(211-120)89(170)59(39-139)200-118(108(186)187)28-48(148)78(128-68(159)18-8)97(209-118)87(168)57(37-137)198-116(106(182)183)26-46(146)76(126-66(157)16-6)95(207-116)85(166)55(35-135)196-114(104(178)179)24-44(144)74(124-64(155)14-4)93(205-114)83(164)53(33-133)194-112(102(174)175)22-42(142)72(122-62(153)12-2)91(203-112)81(162)51(151)31-131/h41-60,71-100,131-151,162-171,192H,11-40H2,1-10H3,(H,121,152)(H,122,153)(H,123,154)(H,124,155)(H,125,156)(H,126,157)(H,127,158)(H,128,159)(H,129,160)(H,130,161)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H,190,191)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+/m0/s1	C120H192N10O81	NPrPSA decasaccharide				pmid	23704298;	;formula	C120H192N10O81
chebi:50291				sapphyrin PCI-2053		[(6Z,11Z,15Z,20Z)-13,14-diethyl-8,19-dimethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropane-3,1-diyl bis(bis{2-[2-(2-methoxyethoxy)ethoxy]ethyl}carbamate)	SJKBHZFWKUDPHS-IABNOPMVSA-N	CCc1c(CC)c2cc3nc(cc4ccc([nH]4)c4ccc(cc5nc(cc1[nH]2)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c5C)[nH]4)c(C)c3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC	InChI=1S/C66H99N7O16/c1-9-53-54(10-2)62-48-64-56(14-12-24-89-66(75)73(21-27-82-39-43-86-35-31-78-7)22-28-83-40-44-87-36-32-79-8)50(4)60(70-64)46-52-16-18-58(68-52)57-17-15-51(67-57)45-59-49(3)55(63(69-59)47-61(53)71-62)13-11-23-88-65(74)72(19-25-80-37-41-84-33-29-76-5)20-26-81-38-42-85-34-30-77-6/h15-18,45-48,67-68,71H,9-14,19-44H2,1-8H3/b51-45-,52-46-,58-57-,59-45-,60-46-,61-47-,62-48-,63-47-,64-48-	C66H99N7O16	1246.52984				formula	C66H99N7O16
chebi:60705				(E)-4-(trifluoromethyl)cinnamic acid		trans-4-trifluoromethylcinnamic acid	para-(trifluoromethyl)cinnamic acid	p-(trifluoromethyl)cinnamic acid	C10H7F3O2	ANRMAUMHJREENI-ZZXKWVIFSA-N	InChI=1S/C10H7F3O2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H,14,15)/b6-3+	216.15660	(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid	OC(=O)\\C=C\\c1ccc(cc1)C(F)(F)F	(E)-3-[4'-(trifluoromethyl)phenyl]-2-propenoic acid	(2E)-3-(4-trifluoromethylphenyl)acrylic acid		chebi:23252		reaxys	2452800;	;formula	C10H7F3O2
chebi:86428				(1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol		(1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol	291.77600	CC(C)(C)C(O)C(=C/c1ccc(Cl)cc1)\\n1cncn1	InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+	C15H18ClN3O	YNWVFADWVLCOPU-MDWZMJQESA-N		chebi:35681		formula	C15H18ClN3O
chebi:79526				17-Hydroxy-19-nor-17alpha-pregn-5(10)-en-3-one		CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@]12C	InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h16-18,22H,3-12H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1	302.45100	FWRAUZJFURIEHP-SLHNCBLASA-N	C20H30O2				cas	6318-07-6;	;kegg	C15003;	;formula	C20H30O2
chebi:91939				2-(6-methoxy-2-naphthalenyl)propanoic acid		InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)	CMWTZPSULFXXJA-UHFFFAOYSA-N	CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O	230.260	C14H14O3				lincs	LSM-1880;	;formula	C14H14O3
chebi:9602				Tingenone		WSTYNZDAOAEEKG-QSPBTJQRSA-N	InChI=1S/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,23,31H,9-13,15H2,1-6H3/t16-,23-,25+,26+,27+,28-/m1/s1	Tingenone	C28H36O3	420.585	C[C@@H]1C[C@@H]2[C@@](C)(CC[C@@]3(C)C4=CC=C5C(C)=C(O)C(=O)C=C5[C@]4(C)CC[C@]23C)CC1=O		chebi:23482		cas	50802-21-6;	;kegg	C08638;	;knapsack	C00003759;	;formula	C28H36O3
chebi:34760				fensulfothion		Phosphorothioic acid, O,O-diethyl O-(4-(methylsulfinyl)phenyl) ester	C11H17O4PS2	308.35604	InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3	O,O-Diethyl O-(p-(methylsulfinyl)phenyl) phosphorothioate	CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O	O,O-Diethyl O-4-methylsulphinylphenyl phosphorothioate	O,O-Diethyl O-p-(methylsulfinyl)phenyl thiophosphate	O,O-diethyl O-[4-(methylsulfinyl)phenyl] thiophosphate	O,O-diethyl O-[4-(methanesulfinyl)phenyl] phosphorothioate	XDNBJTQLKCIJBV-UHFFFAOYSA-N	Dasanit	Fensulfothion				beilstein	2219515;	;cas	115-90-2;	;kegg	C14510;	;formula	C11H17O4PS2
chebi:37526				tigliane		Tiglian	C20H34	C1[C@@]2([C@@]([C@]3([C@@](C[C@H](C3)C)(C[C@@H]1C)[H])[H])([C@H](C)C[C@@]4([C@]2(C4(C)C)[H])[H])[H])[H]	274.485	InChI=1S/C20H34/c1-11-6-14-7-12(2)9-16-18(15(14)8-11)13(3)10-17-19(16)20(17,4)5/h11-19H,6-10H2,1-5H3/t11-,12+,13-,14+,15-,16-,17-,18-,19+/m1/s1	(1aS,1bR,3S,4aS,6R,7aR,7bR,8R,9aR)-1,1,3,6,8-pentamethyltetradecahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulene	CGVXVPQJMYMMIH-HKDZDBKOSA-N	tigliane				cas	67707-87-3;	;formula	C20H34
chebi:37676				L-mannose		L-mannose	C6H12O6		chebi:37684		formula	C6H12O6
chebi:97358				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-1,2-oxazole-3-carboxamide		430.498	InChI=1S/C22H30N4O5/c1-13-10-23-14(2)12-30-19-7-6-16(24-21(27)18-8-15(3)31-25-18)9-17(19)22(28)26(4)11-20(13)29-5/h6-9,13-14,20,23H,10-12H2,1-5H3,(H,24,27)/t13-,14+,20-/m1/s1	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C	C22H30N4O5	JSRBXIHVEPNVJQ-LAPQFRIASA-N		chebi:24995		lincs	LSM-8737;	;formula	C22H30N4O5
chebi:42781				(8aS)-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione		C7H10N2O2	154.16658	(8aS)-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione	CYCLO-(GLYCINE-L-PROLINE) INHIBITOR				pdbechem	GIO;	;formula	C7H10N2O2
chebi:31187				Alloclamide hydrochloride		Alloclamide hydrochloride	C16H23ClN2O2.HCl				cas	5107-01-7;	;kegg	D01524;	;formula	C16H23ClN2O2.HCl
chebi:78553				saturated fatty ester C34H68O2		C34H68O2	[*]C(=O)O[*]	508.90252		chebi:35748		formula	C34H68O2
chebi:95109				(4R,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2-oxolanone		C6H10O6	SXZYCXMUPBBULW-FKEBYDFPSA-N	InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2?,3-,4?,5-/m1/s1	178.140	C(C([C@@H]1[C@@H](C(C(=O)O1)O)O)O)O		chebi:37581		lincs	LSM-6373;	;formula	C6H10O6
chebi:109416				N-(2-anilino-2-oxoethyl)-2-methoxybenzamide		C16H16N2O3	284.310	BYMGLOKVVQNTEO-UHFFFAOYSA-N	InChI=1S/C16H16N2O3/c1-21-14-10-6-5-9-13(14)16(20)17-11-15(19)18-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,17,20)(H,18,19)	COC1=CC=CC=C1C(=O)NCC(=O)NC2=CC=CC=C2		chebi:16180		lincs	LSM-20814;	;formula	C16H16N2O3
chebi:94173				(1R,3S)-2-(2-chloro-1-oxoethyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid methyl ester		C23H21ClN2O5	TXJZRSRTYPUYRW-GHTZIAJQSA-N	InChI=1S/C23H21ClN2O5/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24/h3-10,18,21,25H,11-12H2,1-2H3/t18-,21+/m0/s1	440.877	COC(=O)[C@@H]1CC2=C([C@H](N1C(=O)CCl)C3=CC=C(C=C3)C(=O)OC)NC4=CC=CC=C24				lincs	LSM-4793;	;formula	C23H21ClN2O5
chebi:61792				beta-anthropyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose		4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnose	beta-anthrosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnose	PQFHDYATQNVYHS-RXJHVRFISA-N	569.59650	CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@H]1O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@@H]1O	InChI=1S/C24H43NO14/c1-8-12(25-11(26)7-24(4,5)33)15(29)20(34-6)23(36-8)39-19-14(28)10(3)37-22(17(19)31)38-18-13(27)9(2)35-21(32)16(18)30/h8-10,12-23,27-33H,7H2,1-6H3,(H,25,26)/t8-,9+,10+,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22+,23+/m1/s1	4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose	4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose	C24H43NO14				pmid	20024115;	;formula	C24H43NO14
chebi:81260				1-Phenylpropyl acetate		InChI=1S/C11H14O2/c1-3-11(13-9(2)12)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3	C11H14O2	CCC(OC(C)=O)c1ccccc1	KPUCACGWLYWKKD-UHFFFAOYSA-N	178.22770		chebi:33308		cas	2114-29-6;	;kegg	C17666;	;formula	C11H14O2
chebi:60174				rhamnogalacturonan I		338.26470	[(->4)-alpha-D-GalpA-(l->2)-alpha-L-Rhap(1->)]n	RG-I	C12H18O11				beilstein	8194788;	;formula	C12H18O11
chebi:70848				isopentadecanoyl-CoA		991.91600	TZHWAJXXUMOTBV-VTINEICCSA-N	13-methylmyristoyl-CoA	CC(C)CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	13-methyltetradecanoyl-CoA	InChI=1S/C36H64N7O17P3S/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h22-25,29-31,35,46-47H,5-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t25-,29-,30-,31+,35-/m1/s1	C36H64N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(13-methyltetradecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}		chebi:33184	chebi:85348	chebi:25271		formula	C36H64N7O17P3S
chebi:44260				1-[3-(4-carboxypiperidin-1-yl)-3-deoxy-beta-D-arabinofuranosyl]pyrimidine-2,4(1H,3H)-dione		1-[3-(4-CARBOXYPIPERIDIN-1-YL)-3-DEOXY-BETA-D-ARABINOFURANOSYL]PYRIMIDINE-2,4(1H,3H)-DIONE	1-[3-(4-carboxypiperidin-1-yl)-3-deoxy-beta-D-arabinofuranosyl]pyrimidine-2,4(1H,3H)-dione	InChI=1S/C15H21N3O7/c19-7-9-11(17-4-1-8(2-5-17)14(22)23)12(21)13(25-9)18-6-3-10(20)16-15(18)24/h3,6,8-9,11-13,19,21H,1-2,4-5,7H2,(H,22,23)(H,16,20,24)/t9-,11-,12+,13-/m1/s1	C15H21N3O7	355.34326	[H]OC(=O)C1([H])C([H])([H])C([H])([H])N(C([H])([H])C1([H])[H])[C@]1([H])[C@]([H])(O[C@@]([H])(n2c([H])c([H])c(=O)n([H])c2=O)[C@@]1([H])O[H])C([H])([H])O[H]	IBEGWFLXVPJKRI-FOUMNBMASA-N		chebi:26148	chebi:26440		pdbechem	N3E;	;formula	C15H21N3O7
chebi:121788				N-[2-(4-chloro-N-[2-(cyclohexylamino)-2-oxoethyl]anilino)-2-oxoethyl]-2-furancarboxamide		KTHSMSBHFARDTP-UHFFFAOYSA-N	InChI=1S/C21H24ClN3O4/c22-15-8-10-17(11-9-15)25(14-19(26)24-16-5-2-1-3-6-16)20(27)13-23-21(28)18-7-4-12-29-18/h4,7-12,16H,1-3,5-6,13-14H2,(H,23,28)(H,24,26)	C21H24ClN3O4	417.887	C1CCC(CC1)NC(=O)CN(C2=CC=C(C=C2)Cl)C(=O)CNC(=O)C3=CC=CO3		chebi:16670		lincs	LSM-33231;	;formula	C21H24ClN3O4
chebi:113758				1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		470.519	InChI=1S/C24H30N4O6/c1-14-11-28(15(2)12-29)23(30)17-5-4-6-18(22(17)34-21(14)10-25-3)27-24(31)26-16-7-8-19-20(9-16)33-13-32-19/h4-9,14-15,21,25,29H,10-13H2,1-3H3,(H2,26,27,31)/t14-,15-,21+/m1/s1	LUEPMRNQGZCFGP-PZPWOCDFSA-N	C24H30N4O6	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CNC)[C@H](C)CO				lincs	LSM-25190;	;formula	C24H30N4O6
chebi:52311				rhodamine 700 perchlorate		9-(trifluoromethyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium perchlorate	C26H26ClF3N2O5	LD700 perchlorate	538.94300	InChI=1S/C26H26F3N2O.ClHO4/c27-26(28,29)21-19-13-15-5-1-9-30-11-3-7-17(22(15)30)24(19)32-25-18-8-4-12-31-10-2-6-16(23(18)31)14-20(21)25;2-1(3,4)5/h13-14H,1-12H2;(H,2,3,4,5)/q+1;/p-1	2,3,6,7,12,13,16,17-octahydro-9-(trifluoromethyl)-1H,5H, 11H,15H,-xantheno[2,3,4-ij:5,6,7-i'j']diquinolizin-4-ium perchlorate	[O-]Cl(=O)(=O)=O.FC(F)(F)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34	HTNRBNPBWAFIKA-UHFFFAOYSA-M	rhodamin 700 perchlorate				cas	63561-42-2;	;beilstein	5419113;	;formula	C26H26ClF3N2O5
chebi:108644				(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		C23H37N3O3	InChI=1S/C23H37N3O3/c1-16-12-26(17(2)15-27)23(28)11-19-10-20(24(3)4)8-9-21(19)29-22(16)14-25(5)13-18-6-7-18/h8-10,16-18,22,27H,6-7,11-15H2,1-5H3/t16-,17-,22+/m0/s1	403.559	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3CC3)[C@@H](C)CO	DVEIBRZUURAMSY-PNLZDCPESA-N		chebi:23665		lincs	LSM-20043;	;formula	C23H37N3O3
chebi:112570				1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)[C@@H](C)CO	544.647	InChI=1S/C26H40N8O5/c1-19-15-33(20(2)17-35)25(36)5-4-8-34-22(14-28-30-34)18-39-23(19)16-31(3)26(37)29-21-6-7-27-24(13-21)32-9-11-38-12-10-32/h6-7,13-14,19-20,23,35H,4-5,8-12,15-18H2,1-3H3,(H,27,29,37)/t19-,20+,23-/m1/s1	C26H40N8O5	RIHXBZGHHXCGPP-ZRCGQRJVSA-N		chebi:24995		lincs	LSM-23980;	;formula	C26H40N8O5
chebi:128426				LSM-39981		C28H25F2N3O3	C1[C@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)NC3=C(C=CC(=C3)F)F)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	489.514	URSPAAAIEYOBBQ-WEWMWRJBSA-N	InChI=1S/C28H25F2N3O3/c29-21-12-13-22(30)23(14-21)31-28(36)32-15-24-27(25(17-34)33(24)26(35)16-32)20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h1-14,24-25,27,34H,15-17H2,(H,31,36)/t24-,25+,27-/m0/s1				lincs	LSM-39981;	;formula	C28H25F2N3O3
chebi:100319				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-(dimethylamino)acetamide		431.526	C23H33N3O5	MRLAOALNSBFOMY-RWSUSOHTSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)N4CCCCC4	InChI=1S/C23H33N3O5/c1-25(2)13-21(28)24-15-6-7-19-17(10-15)18-11-16(30-20(14-27)23(18)31-19)12-22(29)26-8-4-3-5-9-26/h6-7,10,16,18,20,23,27H,3-5,8-9,11-14H2,1-2H3,(H,24,28)/t16-,18+,20-,23-/m1/s1		chebi:22475		lincs	LSM-11694;	;formula	C23H33N3O5
chebi:70377				Maoecrystal M		InChI=1S/C48H64O16/c1-23(49)59-19-39(5)31(63-25(3)51)11-13-41-21-61-47(57,35(53)33(39)41)45-17-27(7-9-29(41)45)43(37(45)55)15-16-44(43)28-8-10-30-42-14-12-32(64-26(4)52)40(6,20-60-24(2)50)34(42)36(54)48(58,62-22-42)46(30,18-28)38(44)56/h27-36,53-54,57-58H,7-22H2,1-6H3/t27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,39-,40-,41-,42-,43+,44+,45+,46+,47-,48-/m1/s1	GSFOSFPQNGIYSN-AGYVGLKQSA-N	[H][C@@]12CC[C@@]3([H])[C@]45CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)[C@]21CC[C@]11C(=O)[C@]23C[C@@]1([H])CC[C@@]2([H])[C@]12CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)[C@@]3(O)OC2	C48H64O16	897.01220				pmid	20949916;	;formula	C48H64O16
chebi:127215				(1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(1-oxo-2-phenylethyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C32H33FN4O4	556.628	InChI=1S/C32H33FN4O4/c1-41-22-11-12-23-26(18-22)34-30-27(19-38)37(28(39)17-21-7-3-2-4-8-21)20-32(29(23)30)13-15-36(16-14-32)31(40)35-25-10-6-5-9-24(25)33/h2-12,18,27,34,38H,13-17,19-20H2,1H3,(H,35,40)/t27-/m0/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)C(=O)NC5=CC=CC=C5F)C(=O)CC6=CC=CC=C6)CO	UMKWVNJRYUYNAG-MHZLTWQESA-N				lincs	LSM-38775;	;formula	C32H33FN4O4
chebi:117958				1-(3,5-dichlorophenyl)-3-[(2S,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		InChI=1S/C17H25Cl2N3O5S/c1-2-28(25,26)20-6-5-14-3-4-15(16(10-23)27-14)22-17(24)21-13-8-11(18)7-12(19)9-13/h7-9,14-16,20,23H,2-6,10H2,1H3,(H2,21,22,24)/t14-,15+,16-/m1/s1	454.370	CCS(=O)(=O)NCC[C@H]1CC[C@@H]([C@H](O1)CO)NC(=O)NC2=CC(=CC(=C2)Cl)Cl	SSRDXPKUDSQVJV-OWCLPIDISA-N	C17H25Cl2N3O5S				lincs	LSM-29407;	;formula	C17H25Cl2N3O5S
chebi:110108				LSM-21535		CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)CC3=CC=CC=N3)C)[C@@H](C)CO	452.547	InChI=1S/C25H32N4O4/c1-5-8-19-11-21-24(27-13-19)33-22(17(2)14-29(25(21)32)18(3)16-30)15-28(4)23(31)12-20-9-6-7-10-26-20/h5-11,13,17-18,22,30H,12,14-16H2,1-4H3/t17-,18-,22+/m0/s1	C25H32N4O4	QZTHWNUUUJWOTB-NPPFBWRTSA-N		chebi:35618		lincs	LSM-21535;	;formula	C25H32N4O4
chebi:81028				8-Hydroxyalanylclavam		QWBMUARUOXXBMI-RAZZTCBWSA-N	N[C@@H]([C@H](O)[C@H]1CN2[C@H](CC2=O)O1)C(O)=O	C8H12N2O5	InChI=1S/C8H12N2O5/c9-6(8(13)14)7(12)3-2-10-4(11)1-5(10)15-3/h3,5-7,12H,1-2,9H2,(H,13,14)/t3-,5+,6+,7-/m1/s1	216.19130				kegg	C17359;	;formula	C8H12N2O5
chebi:117978				N-[(2S,3R,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(1-piperidinyl)propanamide		InChI=1S/C23H33Cl2N3O4/c24-18-6-4-16(12-19(18)25)14-26-23(31)13-17-5-7-20(21(15-29)32-17)27-22(30)8-11-28-9-2-1-3-10-28/h4,6,12,17,20-21,29H,1-3,5,7-11,13-15H2,(H,26,31)(H,27,30)/t17-,20+,21+/m0/s1	486.433	LTXSPIFYGNBEMC-IOMROCGXSA-N	C1CCN(CC1)CCC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	C23H33Cl2N3O4				lincs	LSM-29427;	;formula	C23H33Cl2N3O4
chebi:88238				(5Z,9Z,12Z)-octadecatrienoyl-containing glycerolipid		*C(=O)CCC/C=C\\CC/C=C\\C/C=C\\CCCCC	a (5Z,9Z,12Z)-octadecatrienoyl-containing glycerolipid	261.423	C18H29OR		chebi:33308		formula	C18H29OR
chebi:93887				(1S,4aR,5S)-5-[2-(3-furanyl)ethyl]-1,4a,6-trimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid		IZRLEXPLVWDKBC-NGWLPYQTSA-N	C20H28O3	CC1=CCC2[C@@]([C@H]1CCC3=COC=C3)(CCC[C@]2(C)C(=O)O)C	InChI=1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h5,9,12-13,16-17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t16-,17?,19+,20-/m0/s1	316.435				lincs	LSM-4462;	;formula	C20H28O3
chebi:2259				7-Deoxygardoside metyl ester tetraacetate		InChI=1S/C25H32O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h9,16,18-22,24-25H,1,7-8,10H2,2-6H3/t16-,18-,19-,20-,21+,22-,24+,25+/m1/s1	C25H32O13	7-Deoxygardoside metyl ester tetraacetate	ZTIZYRTUEIGISK-IFULQXDOSA-N	540.515	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]2[C@@H]1CCC2=C				kegg	C11665;	;formula	C25H32O13
chebi:70538				rel-6alpha,7alpha-Epoxy-5beta-hydroxy-12-deoxyphorbol-13-decanoate		InChI=1S/C30H46O8/c1-6-7-8-9-10-11-12-13-20(32)37-28-15-18(3)29(35)19-14-17(2)23(33)30(19,36)25(34)27(16-31)24(38-27)21(29)22(28)26(28,4)5/h14,18-19,21-22,24-25,31,34-36H,6-13,15-16H2,1-5H3/t18-,19+,21-,22-,24+,25-,27+,28+,29+,30-/m1/s1	C30H46O8	[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@@]1(O)[C@H](C)C[C@]3(OC(=O)CCCCCCCCC)[C@]([H])([C@]21[H])C3(C)C	534.68140	MNXGCOMZNRZZJF-XPAZGZTJSA-N				pmid	21049973;	;formula	C30H46O8
chebi:119081				2-[(2S,5S,6S)-5-(ethylsulfonylamino)-6-(hydroxymethyl)-2-oxanyl]-N-[(4-fluorophenyl)methyl]acetamide		388.456	CCS(=O)(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CC(=O)NCC2=CC=C(C=C2)F	C17H25FN2O5S	InChI=1S/C17H25FN2O5S/c1-2-26(23,24)20-15-8-7-14(25-16(15)11-21)9-17(22)19-10-12-3-5-13(18)6-4-12/h3-6,14-16,20-21H,2,7-11H2,1H3,(H,19,22)/t14-,15-,16+/m0/s1	AXKSOFKOICMKIG-HRCADAONSA-N				lincs	LSM-30530;	;formula	C17H25FN2O5S
chebi:29875				bromidodioxygen(.)		111.90280	[O]OBr	BrO2	bromidodioxygen(O--O)(.)	bromine peroxide	(BrOO)(.)	BrOO	bromine superoxide	RVPMRNSNYCGGLE-UHFFFAOYSA-N	InChI=1S/BrO2/c1-3-2	BrOO(.)	bromidodioxygen(.)				cas	67177-47-3;	;formula	BrO2
chebi:63333				L-arginyl-L-glutamic acid monoacetate		L-arginyl-L-glutamic acid monoacetate salt	L-arginyl-L-glutamic acid acetate (1:1)	C13H25N5O7	Arg-GluOH*AcOH	GBKKXOZVDFDMNG-LEUCUCNGSA-N	CC(O)=O.N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(O)=O	N-L-arginyl-L-glutamic acid monoacetate salt	arg-glu HOAc	H-arg-glu-OH AcOH	363.36690	InChI=1S/C11H21N5O5.C2H4O2/c12-6(2-1-5-15-11(13)14)9(19)16-7(10(20)21)3-4-8(17)18;1-2(3)4/h6-7H,1-5,12H2,(H,16,19)(H,17,18)(H,20,21)(H4,13,14,15);1H3,(H,3,4)/t6-,7-;/m0./s1				reaxys	5209730;	;formula	C13H25N5O7
chebi:63731				9beta-pimara-7,15-dien-19-oic acid		InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16-,18-,19-,20+/m1/s1	MXYATHGRPJZBNA-BDUQCRIQSA-N	302.45100	[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@](C)(CCC[C@]21C)C(O)=O)C=C	(1S,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1-carboxylic acid	C20H30O2	syn-pimaradien-19-oic acid	(9beta)-pimara-7,15-dien-19-oic acid		chebi:25384		pmid	21175892;	;formula	C20H30O2
chebi:117525				2-[(1S,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		561.024	C27H26ClFN2O6S	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=C(C=C5)Cl	InChI=1S/C27H26ClFN2O6S/c28-17-3-1-16(2-4-17)14-30-26(33)13-20-12-23-22-11-19(7-10-24(22)37-27(23)25(15-32)36-20)31-38(34,35)21-8-5-18(29)6-9-21/h1-11,20,23,25,27,31-32H,12-15H2,(H,30,33)/t20-,23-,25+,27+/m1/s1	RQEGAPRBBMLFLJ-BQLGRQSHSA-N		chebi:35358		lincs	LSM-28974;	;formula	C27H26ClFN2O6S
chebi:51420				2,8,14,20-tetrapentylcalixresorc[4]arene		769.01696	InChI=1S/C48H64O8/c1-5-9-13-17-29-33-21-35(43(51)25-41(33)49)30(18-14-10-6-2)37-23-39(47(55)27-45(37)53)32(20-16-12-8-4)40-24-38(46(54)28-48(40)56)31(19-15-11-7-3)36-22-34(29)42(50)26-44(36)52/h21-32,49-56H,5-20H2,1-4H3	LRJAHNNLOBUXBG-UHFFFAOYSA-N	CCCCCC1c2cc(C(CCCCC)c3cc(C(CCCCC)c4cc(C(CCCCC)c5cc1c(O)cc5O)c(O)cc4O)c(O)cc3O)c(O)cc2O	2,8,14,20-tetrapentylpentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,6,10,12,16,18,22,24-octol	C48H64O8				beilstein	4226229;	;formula	C48H64O8
chebi:105491				1-[4-[4-[(phenylmethyl)amino]phenyl]-1-piperazinyl]ethanone		InChI=1S/C19H23N3O/c1-16(23)21-11-13-22(14-12-21)19-9-7-18(8-10-19)20-15-17-5-3-2-4-6-17/h2-10,20H,11-15H2,1H3	C19H23N3O	CC(=O)N1CCN(CC1)C2=CC=C(C=C2)NCC3=CC=CC=C3	309.406	WRBUDWDUKVSBNY-UHFFFAOYSA-N				lincs	LSM-16854;	;formula	C19H23N3O
chebi:130026				cyclohexyl-[(2R,3S)-2-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone		434.571	InChI=1S/C27H34N2O3/c1-32-23-14-8-9-20(15-23)16-29-24(17-30)25(21-10-4-2-5-11-21)27(29)18-28(19-27)26(31)22-12-6-3-7-13-22/h2,4-5,8-11,14-15,22,24-25,30H,3,6-7,12-13,16-19H2,1H3/t24-,25-/m0/s1	COC1=CC=CC(=C1)CN2[C@H]([C@@H](C23CN(C3)C(=O)C4CCCCC4)C5=CC=CC=C5)CO	C27H34N2O3	PFMWKVKHLLGSFC-DQEYMECFSA-N				lincs	LSM-41577;	;formula	C27H34N2O3
chebi:31454				Dalcotidine		C18H29N3O2	Dalcotidine	KU 1257				cas	120958-90-9;	;kegg	D01698;	;formula	C18H29N3O2
chebi:108214				4-(1-phenylethyl)-3-(5-propyl-3-thiophenyl)-1H-1,2,4-triazole-5-thione		CAWOEGSOGDTGOS-UHFFFAOYSA-N	CCCC1=CC(=CS1)C2=NNC(=S)N2C(C)C3=CC=CC=C3	InChI=1S/C17H19N3S2/c1-3-7-15-10-14(11-22-15)16-18-19-17(21)20(16)12(2)13-8-5-4-6-9-13/h4-6,8-12H,3,7H2,1-2H3,(H,19,21)	329.486	C17H19N3S2				lincs	LSM-19591;	;formula	C17H19N3S2
chebi:128051				(7S)-7-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		InChI=1S/C16H20N4O2/c21-16-7-4-8-20-10-15(18-19-20)12-22-11-14(17-16)9-13-5-2-1-3-6-13/h1-3,5-6,10,14H,4,7-9,11-12H2,(H,17,21)/t14-/m0/s1	C1CC(=O)N[C@H](COCC2=CN(C1)N=N2)CC3=CC=CC=C3	C16H20N4O2	300.356	SMEGXRGRDNJMDW-AWEZNQCLSA-N		chebi:24995		lincs	LSM-39607;	;formula	C16H20N4O2
chebi:44137		chebi:29695		tiamulin		C28H47NO4S	493.74200	InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1	tiamuline	(3aS,4R,5S,6S,8R,9R,9aR,10R)-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-6-vinyldecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[2-(diethylamino)ethyl]sulfanyl}acetate	tiamulin	CCN(CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C)CC3	tiamulinum	UURAUHCOJAIIRQ-QGLSALSOSA-N	tiamulina		chebi:35681	chebi:33308	chebi:16385	chebi:3992		wikipedia	Tiamulin;	;pdbechem	MUL;	;kegg	D06127	C12065;	;formula	C28H47NO4S;	;cas	55297-95-5;	;patent	US3919290	DE2248237;	;pmid	3686511	3170319	25592328	16253666	15013817;	;reaxys	7348837
chebi:41211				methyl (3R,9bR)-5-oxo-9b-phenyl-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxylate		methyl (3R,9bR)-5-oxo-9b-phenyl-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxylate	InChI=1S/C18H15NO3S/c1-22-17(21)15-11-23-18(12-7-3-2-4-8-12)14-10-6-5-9-13(14)16(20)19(15)18/h2-10,15H,11H2,1H3/t15-,18+/m0/s1	(R)-(+) 5(9BH)-OXO-9B-PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-3-CARBOXYLIC ACID METHYL ESTER	[H]c1c([H])c([H])c(c([H])c1[H])[C@]12SC([H])([H])[C@]([H])(N1C(=O)c1c([H])c([H])c([H])c([H])c21)C(=O)OC([H])([H])[H]	325.38264	C18H15NO3S	JYIHODAXBBPFQF-MAUKXSAKSA-N		chebi:25248		pdbechem	BM5;	;formula	C18H15NO3S
chebi:21957				O-glycosyl-L-serine		O-glycosyl-L-serines	O-glycosyl-L-serine		chebi:35272		formula	
chebi:128216				LSM-39771		InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-19-18(28-4)9-8-16(30-19)10-11-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16+,18+,19-/m0/s1	415.484	C[C@H]1C(=O)N(C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	LYYREMJMDQKNES-WLWJZTKJSA-N	C22H29N3O5		chebi:24995		lincs	LSM-39771;	;formula	C22H29N3O5
chebi:55465				7-hydroxyisoflavones				chebi:38755		metacyc	7-hydroxyisoflavones;	;formula	
chebi:69815				fischeroside A		Prostratin 20-O-beta-D-glucopyranoside	C28H40O11	InChI=1S/C28H40O11/c1-12-6-18-26(35,23(12)34)9-15(11-37-24-21(33)20(32)19(31)17(10-29)38-24)7-16-22-25(4,5)27(22,39-14(3)30)8-13(2)28(16,18)36/h6-7,13,16-22,24,29,31-33,35-36H,8-11H2,1-5H3/t13-,16+,17-,18-,19-,20+,21-,22-,24-,26-,27+,28-/m1/s1	JMDGBSYRPFFZBO-WHDWRCRCSA-N	552.61060	[H][C@@]12C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(C)=O)[C@@]2([H])C1(C)C				pmid	21534540;	;formula	C28H40O11
chebi:15453		chebi:394	chebi:18749	chebi:39978	chebi:11048		(S)-3-hydroxybutanoyl-CoA		L-3-hydroxybutanoyl-CoA	(S)-3-Hydroxybutanoyl-CoA	InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1	853.62464	L(+)-3-hydroxybutyroyl-CoA	(S)-3-Hydroxybutyryl-CoA	QHHKKMYHDBRONY-VKBDFPRVSA-N	L(+)-beta-hydroxybutyroyl-CoA	(S)-3-hydroxybutyroyl-CoA	C25H42N7O18P3S	C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(3S)-3-hydroxybutanoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:37050		um-bbd_compid	c0030;	;kegg	C01144;	;formula	C25H42N7O18P3S
chebi:100003				(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxobutylamino)-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C25H40N4O5	RUFIKNIWNRYTLQ-SVMVAKDDSA-N	InChI=1S/C25H40N4O5/c1-7-9-23(30)27-19-10-11-21-20(13-19)24(31)28(5)15-22(33-6)17(3)14-29(18(4)16-34-21)25(32)26-12-8-2/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,26,32)(H,27,30)/t17-,18+,22-/m0/s1	476.610	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)NCCC)C		chebi:24995		lincs	LSM-11382;	;formula	C25H40N4O5
chebi:86748				lignin cw compound-2054		COC=1C=CC(/C=C/C(O)=O)=C(/C(=C\\C=2C=CC(=C(C2)OC)O)/C(O)=O)C1O	InChI=1S/C20H18O8/c1-27-15-7-4-12(5-8-17(22)23)18(19(15)24)13(20(25)26)9-11-3-6-14(21)16(10-11)28-2/h3-10,21,24H,1-2H3,(H,22,23)(H,25,26)/b8-5+,13-9+	C20H18O8	JHDUHNSHUNGNOH-BHHNFLQBSA-N	386.10016753599996				formula	C20H18O8
chebi:58230				2-(beta-D-glucopyranosyluronate)-D-glucuronate(2-)		2-(beta-D-glucopyranosyluronate)-D-glucuronate dianion	C12H16O13	beta-D-glucopyranuronosyl-(1->2)-beta-D-glucopyranuronate	368.24760	InChI=1S/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2-,3-,4-,5+,6-,7-,8+,11+,12-/m0/s1	O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O	2-(beta-D-glucopyranosyluronate)-D-glucuronate	IMNADAQGVSDVMI-CCLDAEICSA-L	2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranuronate		chebi:28965	chebi:33721		formula	C12H16O13
chebi:31837				Methyprylon		C10H17NO2	Methyprylon				cas	125-64-4;	;kegg	D01150;	;formula	C10H17NO2
chebi:84495				N-tetracosanoylsphinganine-1-phosphocholine		SM(d18:0/24:0)	817.25660	InChI=1S/C47H97N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h45-46,50H,6-44H2,1-5H3,(H-,48,51,52,53)/t45-,46+/m0/s1	C47H97N2O6P	Sphingomyelin (d18:0/24:0)	N-(tetracosanoyl)-sphinganine-1-phosphocholine	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC	SMJLGESYPKPRNU-CRCOQUFZSA-N	(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl 2-(trimethylammonio)ethyl phosphate		chebi:67090	chebi:72532		hmdb	HMDB12094;	;formula	C47H97N2O6P;	;lipid_maps_instance	LMSP03010024
chebi:128849				cyclopentyl-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(2-thiazolylmethyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		JCRZWKIDIPEITI-QFIPXVFZSA-N	C27H34N4O3S	494.651	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)C(=O)C5CCCC5)CC6=NC=CS6)CO	InChI=1S/C27H34N4O3S/c1-34-19-6-7-20-21(14-19)29-25-22(16-32)31(15-23-28-10-13-35-23)17-27(24(20)25)8-11-30(12-9-27)26(33)18-4-2-3-5-18/h6-7,10,13-14,18,22,29,32H,2-5,8-9,11-12,15-17H2,1H3/t22-/m0/s1				lincs	LSM-40401;	;formula	C27H34N4O3S
chebi:33133				phospholane		C4H9P	GWLJTAJEHRYMCA-UHFFFAOYSA-N	phospholane	InChI=1S/C4H9P/c1-2-4-5-3-1/h5H,1-4H2	88.08802	C1CCPC1				beilstein	605298;	;cas	3466-00-0;	;gmelin	323930;	;formula	C4H9P
chebi:102702				N-[(2R,3R,6S)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		328.405	CN(C)C(=O)C[C@@H]1CC[C@H]([C@@H](O1)CO)NC(=O)C2CCOCC2	C16H28N2O5	InChI=1S/C16H28N2O5/c1-18(2)15(20)9-12-3-4-13(14(10-19)23-12)17-16(21)11-5-7-22-8-6-11/h11-14,19H,3-10H2,1-2H3,(H,17,21)/t12-,13+,14-/m0/s1	WYRQMVCVXSYSKJ-MJBXVCDLSA-N				lincs	LSM-14049;	;formula	C16H28N2O5
chebi:128341				1-[(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		InChI=1S/C37H48Cl2N4O6/c1-24-20-43(25(2)23-44)36(45)31-19-29(41-37(46)40-28-10-13-30(47-5)14-11-28)12-16-34(31)49-26(3)8-6-7-17-48-35(24)22-42(4)21-27-9-15-32(38)33(39)18-27/h9-16,18-19,24-26,35,44H,6-8,17,20-23H2,1-5H3,(H2,40,41,46)/t24-,25+,26-,35+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl	715.708	YUYBEPSVBUXRNH-LARQVZHXSA-N	C37H48Cl2N4O6		chebi:24995		lincs	LSM-39896;	;formula	C37H48Cl2N4O6
chebi:75461				4'-O-beta-glucosyl-7-O-(6-O-sinapoylglucosyl)tricin		2-[4-(beta-D-glucopyranosyloxy)-3,5-dimethoxyphenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl 6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucopyranoside	InChI=1S/C40H44O21/c1-52-23-7-16(8-24(53-2)31(23)45)5-6-29(44)56-15-28-33(47)35(49)36(50)39(60-28)57-18-11-19(42)30-20(43)13-21(58-22(30)12-18)17-9-25(54-3)38(26(10-17)55-4)61-40-37(51)34(48)32(46)27(14-41)59-40/h5-13,27-28,32-37,39-42,45-51H,14-15H2,1-4H3/b6-5+/t27-,28-,32-,33-,34+,35+,36-,37-,39?,40+/m1/s1	COc1cc(\\C=C\\C(=O)OC[C@H]2OC(Oc3cc(O)c4c(c3)oc(cc4=O)-c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	860.76480	C40H44O21	GIXLEVGBLVGTLU-XPXDPMQDSA-N		chebi:22798	chebi:36087	chebi:23798		formula	C40H44O21
chebi:81105				Alisol C		DORJGGFFCMZTHW-NKZIGPMOSA-N	C30H46O5	CC(C[C@H](O)[C@H]1OC1(C)C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O	486.68320	InChI=1S/C30H46O5/c1-16(13-19(32)25-27(4,5)35-25)23-17-14-18(31)24-28(6)11-10-22(34)26(2,3)21(28)9-12-29(24,7)30(17,8)15-20(23)33/h16,18-19,21,24-25,31-32H,9-15H2,1-8H3/t16?,18-,19-,21-,24-,25+,28-,29-,30-/m0/s1				kegg	C17461;	;formula	C30H46O5
chebi:115128				(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	InChI=1S/C25H41N5O5/c1-15(2)26-24(32)28-19-9-10-20-21(11-19)35-14-18(6)30(25(33)27-16(3)4)12-17(5)22(34-8)13-29(7)23(20)31/h9-11,15-18,22H,12-14H2,1-8H3,(H,27,33)(H2,26,28,32)/t17-,18-,22+/m1/s1	C25H41N5O5	JABHCOSNXLYONB-HMFYCAOWSA-N	491.625		chebi:24995		lincs	LSM-26589;	;formula	C25H41N5O5
chebi:123825				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		YVPPWHBSXPUNSW-YTZAWJCFSA-N	557.628	InChI=1S/C26H34F3N3O5S/c1-17-13-32(18(2)16-33)25(34)12-20-11-22(30-38(4,35)36)9-10-23(20)37-24(17)15-31(3)14-19-5-7-21(8-6-19)26(27,28)29/h5-11,17-18,24,30,33H,12-16H2,1-4H3/t17-,18+,24+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	C26H34F3N3O5S		chebi:35358		lincs	LSM-35267;	;formula	C26H34F3N3O5S
chebi:58735				D-mannopyranose 6-phosphate(2-)		C6H11O9P	6-O-phosphonato-D-mannopyranose	258.11990	D-mannopyranose 6-phosphate	OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6?/m1/s1	D-mannose 6-phosphate	NBSCHQHZLSJFNQ-QTVWNMPRSA-L		chebi:61567		beilstein	4704942;	;formula	C6H11O9P
chebi:83502				foramsulfuron		PXDNXJSDGQBLKS-UHFFFAOYSA-N	COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1	InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)	C17H20N6O7S	2-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}-4-(formylamino)-N,N-dimethylbenzamide	1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(dimethylcarbamoyl)-5-formamidophenylsulfonyl]urea	452.44200		chebi:35618	chebi:35358	chebi:22702		pesticides	foramsulfuron;	;formula	C17H20N6O7S;	;cas	173159-57-4;	;agr	IND44682995;	;patent	NZ570537;	;reaxys	11343669;	;pmid	25180862
chebi:97585				2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[(2-pyridin-3-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide		C1=CC=C(C=C1)NC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)CC3=CN=CC=C3	XLYDKAUYLYXOHP-GUDVDZBRSA-N	C21H23N3O4	InChI=1S/C21H23N3O4/c25-14-19-18(24-20(26)11-15-5-4-10-22-13-15)9-8-17(28-19)12-21(27)23-16-6-2-1-3-7-16/h1-10,13,17-19,25H,11-12,14H2,(H,23,27)(H,24,26)/t17-,18-,19-/m1/s1	381.426		chebi:13248		lincs	LSM-8964;	;formula	C21H23N3O4
chebi:62769				beta-D-gentiobiosyl crocetin		VULLCGFNYWDRHL-YJOFKXFJSA-N	652.68340	C32H44O14	1-O-[(2E,4E,6E,8E,10E,12E,14E)-15-carboxy-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoyl]-6-O-beta-D-glucopyranosyl-beta-D-glucopyranose	trans-crocetin beta-D-gentiobiosyl ester	crocetin mono(beta-gentiobiosyl) ester	all-trans-crocetin mono(beta-D-gentiobiosyl) ester	InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/m1/s1	CC(\\C=C\\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O		chebi:36244		metacyc	CPD-8664;	;reaxys	1614638;	;formula	C32H44O14;	;pmid	15605174
chebi:90099				carboxyphosphoric acid		LQQCGEGRINLHDP-UHFFFAOYSA-N	InChI=1S/CH3O6P/c2-1(3)7-8(4,5)6/h(H,2,3)(H2,4,5,6)	Carbonic acid, monoanhydride with phosphoric acid	carbonic-phosphoric anhydride	Carboxy phosphate	O(C(O)=O)P(O)(=O)O	CH3O6P	142.005				cas	7244-85-1;	;kegg	C20969;	;metacyc	CPD-18238;	;formula	CH3O6P;	;pmid	184454	203588
chebi:87002				1-acyl-2-[(3E)-hexadec-3-enoyl]-glycerolipid		a 1-acyl-2-[(3E)-hexadec-3-enoyl]-glycerolipid	[C@@H](OC(C/C=C/CCCCCCCCCCCC)=O)(COC(=O)*)CO*	354.482	C20H34O5R2		chebi:33308		formula	C20H34O5R2
chebi:32083				quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside		InChI=1S/C33H40O22/c34-6-15-19(41)23(45)26(48)31(50-15)54-29-24(46)20(42)17(8-36)52-33(29)55-30-25(47)21(43)16(7-35)51-32(30)53-28-22(44)18-13(40)4-10(37)5-14(18)49-27(28)9-1-2-11(38)12(39)3-9/h1-5,15-17,19-21,23-26,29-43,45-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,29-,30-,31+,32+,33+/m1/s1	788.65750	C33H40O22	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside	OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(oc5cc(O)cc(O)c5c4=O)-c4ccc(O)c(O)c4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	Quercetin 3-sophorotrioside	IQBMWEYFKNVACH-MEBVLIOMSA-N				kegg	C12668;	;formula	C33H40O22;	;lipid_maps_instance	LMPK12112105;	;cas	38681-85-5;	;reaxys	7406582;	;knapsack	C00005446;	;pmid	11515568	7669282	15058976
chebi:122579				1-[(4R,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C25H40N4O4	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3CC3	OBNHYLURRDQSSE-YZZKKUAISA-N	InChI=1S/C25H40N4O4/c1-16(2)26-25(31)27-20-9-10-22-21(11-20)24(30)28(5)14-23(32-6)17(3)12-29(13-19-7-8-19)18(4)15-33-22/h9-11,16-19,23H,7-8,12-15H2,1-6H3,(H2,26,27,31)/t17-,18+,23+/m0/s1	460.610		chebi:24995		lincs	LSM-34022;	;formula	C25H40N4O4
chebi:133438				S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteinate		acetaminophen N-acetyl-L-cysteinate conjugate	S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteinate	N-acetyl-L-cysteinate S-acetaminophen conjugate	acetaminophen mercapturate	N-acetyl-L-cysteinate S-paracetamol conjugate	3-(N-acetyl-L-cystein-S-yl)acetaminophen(1-)	C13H15N2O5S	N-acetyl-S-(5-(acetylamino)-2-hydroxyphenyl)-L-cysteine	311.335	InChI=1S/C13H16N2O5S/c1-7(16)14-9-3-4-11(18)12(5-9)21-6-10(13(19)20)15-8(2)17/h3-5,10,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20)/p-1/t10-/m0/s1	(2R)-2-acetamido-3-[(5-acetamido-2-hydroxyphenyl)sulfanyl]propanoate	paracetamol N-acetyl-L-cysteinate conjugate	DVPRQNKJGQEICH-JTQLQIEISA-M	C=1(C=C(C=CC1O)NC(=O)C)SC[C@@H](C([O-])=O)NC(=O)C	S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine(1-)		chebi:58718		formula	C13H15N2O5S
chebi:61561		chebi:62960		beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol		C71H116N2O18P2	beta-D-ManpNAcA-(1->4)-alpha-D-GlcpNAc-1-diphospho-ditrans,polycis-undecaprenol	N-acetyl-beta-D-mannosaminouronyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-di-trans,octa-cis-undecaprenol	InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1	IGGGNUSEBUZFTR-YETNCWQZSA-N	1347.63090	N-acetyl-beta-D-mannosaminouronyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol	2-acetamido-2-deoxy-beta-D-mannopyranuronosyl-(1->4)-2-acetamido-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-glucopyranose	CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O[C@@H]1[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]1O)C(O)=O		chebi:26186		formula	C71H116N2O18P2
chebi:64494				tatiopterin		1002.82570	InChI=1S/C38H51N8O22P/c1-15(20-12-40-32-28(42-20)35(60)46-38(39)45-32)41-17-4-2-16(3-5-17)10-21(47)29(55)22(48)13-65-37-31(57)30(56)24(67-37)14-66-69(63,64)68-23(7-9-26(51)52)34(59)43-18(6-8-25(49)50)33(58)44-19(36(61)62)11-27(53)54/h2-5,12,15,18-19,21-24,29-31,37,41,47-48,55-57H,6-11,13-14H2,1H3,(H,43,59)(H,44,58)(H,49,50)(H,51,52)(H,53,54)(H,61,62)(H,63,64)(H3,39,40,45,46,60)/t15-,18+,19+,21+,22-,23+,24-,29+,30-,31-,37+/m1/s1	(2S)-2-{[(5S,8S)-1-[(2R,3S,4R,5S)-5-{[(2R,3S,4S)-5-(4-{[(1R)-1-(2-amino-4-oxo-4,8-dihydropteridin-6-yl)ethyl]amino}phenyl)-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxytetrahydrofuran-2-yl]-5,8-bis(2-carboxyethyl)-3-hydroxy-3-oxido-6,9-dioxo-2,4-dioxa-7-aza-3l5-phosphanonan-9-yl]amino}succinic acid	C38H51N8O22P	C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)c1c[nH]c2nc(N)nc(=O)c2n1	QZUKXTYVYRNLDR-VVSJFISNSA-N				pmid	1910453	2624671;	;formula	C38H51N8O22P
chebi:65132				(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA		1078.00700	DHA-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	MENFZXMQSYYVRK-CRCGJGBYSA-N	InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4,7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1	C43H66N7O17P3S	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	CoA(22:6(4Z,7Z,10Z,13Z,16Z,19Z))	(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-coenzyme A	4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-coenzyme A	(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl-CoA	4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA	(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl-coenzyme A		chebi:33184	chebi:51006		kegg	C16169;	;pmid	9548590	12897190	1971706	10574660	7836869	21184843	20026368;	;formula	C43H66N7O17P3S;	;lipid_maps_instance	LMFA07050050
chebi:92731				2-[[4-(5-chloro-2-methoxyanilino)-6-(1-piperidinyl)-1,3,5-triazin-2-yl]amino]ethanol		ZMPSLQHVIXWVTO-UHFFFAOYSA-N	COC1=C(C=C(C=C1)Cl)NC2=NC(=NC(=N2)N3CCCCC3)NCCO	InChI=1S/C17H23ClN6O2/c1-26-14-6-5-12(18)11-13(14)20-16-21-15(19-7-10-25)22-17(23-16)24-8-3-2-4-9-24/h5-6,11,25H,2-4,7-10H2,1H3,(H2,19,20,21,22,23)	C17H23ClN6O2	378.857		chebi:51683		lincs	LSM-2920;	;formula	C17H23ClN6O2
chebi:88987				TG(18:1(11Z)/16:1(9Z)/18:2(9Z,12Z))[iso6]		TG(18:1w7/16:1w7/18:2w6)	Tracylglycerol(18:1n7/16:1n7/18:2n6)	Tracylglycerol(52:4)	855.365	TAG(18:1/16:1/18:2)	TAG(52:4)	TAG(18:1w7/16:1w7/18:2w6)	Triacylglycerol	MNILNAZWJQGFRP-FJBDFYQDSA-N	InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h16,19-21,23-25,27,52H,4-15,17-18,22,26,28-51H2,1-3H3/b19-16-,23-20-,24-21-,27-25-/t52-/m0/s1	(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O	TG(52:4)	TG(18:1/16:1/18:2)	TG(18:1n7/16:1n7/18:2n6)	C55H98O6	TAG(18:1n7/16:1n7/18:2n6)	Tracylglycerol(18:1/16:1/18:2)	1-Vaccenoyl-2-palmitoleoyl-3-linoleoyl-glycerol	Tracylglycerol(18:1w7/16:1w7/18:2w6)	Triglyceride		chebi:17855		hmdb	HMDB10444;	;pmid	20671299;	;formula	C55H98O6
chebi:114921				N-[(2-chlorophenyl)methyl]-2-(4-ethyl-1-oxo-2-pyrrolo[1,2-d][1,2,4]triazinyl)acetamide		InChI=1S/C17H17ClN4O2/c1-2-15-20-22(17(24)14-8-5-9-21(14)15)11-16(23)19-10-12-6-3-4-7-13(12)18/h3-9H,2,10-11H2,1H3,(H,19,23)	NNMCTWVXYHSUPA-UHFFFAOYSA-N	344.796	CCC1=NN(C(=O)C2=CC=CN21)CC(=O)NCC3=CC=CC=C3Cl	C17H17ClN4O2				lincs	LSM-26384;	;formula	C17H17ClN4O2
chebi:9910				Usambarensine		Usambarensine	VUMZOPMHFVDIMF-NLLHOBBWSA-N	432.560	InChI=1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27-/m0/s1	C29H28N4	C\\C=C1\\CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1Cc1nccc2c3ccccc3[nH]c12				cas	36150-14-8;	;kegg	C09249;	;knapsack	C00001779;	;formula	C29H28N4
chebi:3993				Cyclic secondary alcohol		C7H13OR	OC([*])C1CCCCC1	113.178	Cyclic secondary alcohol				kegg	C03491;	;formula	C7H13OR
chebi:30551				germylium		[H][Ge+]([H])[H]	75.63382	GeH3	GeH3(+)	InChI=1S/GeH3/h1H3/q+1	GeH3+	trihydridogermanium(1+)	[GeH3](+)	germylium	VBLCRKLUGXNPLU-UHFFFAOYSA-N				cas	33272-98-9;	;gmelin	24877;	;formula	GeH3
chebi:92860				3-[(4-fluorophenyl)methyl]-5-methyl-4-thieno[3,4]pyrrolo[1,3-d]pyrimidinone		InChI=1S/C16H12FN3OS/c1-19-12-6-7-22-15(12)13-14(19)16(21)20(9-18-13)8-10-2-4-11(17)5-3-10/h2-7,9H,8H2,1H3	CN1C2=C(C3=C1C(=O)N(C=N3)CC4=CC=C(C=C4)F)SC=C2	PBBRVFPPOQXNAS-UHFFFAOYSA-N	313.351	C16H12FN3OS				lincs	LSM-3088;	;formula	C16H12FN3OS
chebi:124424				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		InChI=1S/C25H33N3O4/c1-17-15-28(18(2)16-29)25(31)13-20-12-21(9-10-22(20)32-23(17)14-26-3)27-24(30)11-19-7-5-4-6-8-19/h4-10,12,17-18,23,26,29H,11,13-16H2,1-3H3,(H,27,30)/t17-,18-,23+/m1/s1	RIHRPLOFFJCHJI-PNCHPQGNSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CNC)[C@H](C)CO	439.548	C25H33N3O4		chebi:22160		lincs	LSM-35866;	;formula	C25H33N3O4
chebi:57887				tryptaminium		tryptaminium cation	[NH3+]CCc1c[nH]c2ccccc12	161.22310	2-(1H-indol-3-yl)ethanaminium	C10H13N2	APJYDQYYACXCRM-UHFFFAOYSA-O	tryptaminium(1+)	InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2/p+1	tryptamine				gmelin	533978;	;formula	C10H13N2
chebi:126184				(6R,7S,8R)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C29H27N3O4/c1-36-24-6-2-4-21(14-24)8-7-20-9-11-23(12-10-20)29-25-17-31(18-28(35)32(25)26(29)19-33)27(34)15-22-5-3-13-30-16-22/h2-6,9-14,16,25-26,29,33H,15,17-19H2,1H3/t25-,26-,29-/m0/s1	CJSRFBOGAUFXII-ZEZDXWPOSA-N	C29H27N3O4	481.543	COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5				lincs	LSM-37751;	;formula	C29H27N3O4
chebi:110784				2-methoxy-N-[(4R,7R,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		513.627	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3OC	InChI=1S/C28H39N3O6/c1-19-14-31(15-21-9-7-8-10-24(21)35-5)20(2)17-37-25-12-11-22(29-27(32)18-34-4)13-23(25)28(33)30(3)16-26(19)36-6/h7-13,19-20,26H,14-18H2,1-6H3,(H,29,32)/t19-,20-,26-/m1/s1	PWYLLXJABFYBFY-XMERXJNXSA-N	C28H39N3O6		chebi:24995		lincs	LSM-22228;	;formula	C28H39N3O6
chebi:55535				(R)-2-hydroxy-4-methylpentanoate		CC(C)C[C@@H](O)C([O-])=O	C6H11O3	LVRFTAZAXQPQHI-RXMQYKEDSA-M	(2R)-2-hydroxy-4-methylpentanoate	(R)-2-hydroxy-4-methylpentanoate	InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1/t5-/m1/s1	131.14970	(R)-2-hydroxy-4-methylvalerate		chebi:133577	chebi:36059		beilstein	5245806;	;formula	C6H11O3
chebi:79813				N,N-Bis(2-chloroethyl)-DL-alanine hydrochloride		Cl.CC(N(CCCl)CCCl)C(O)=O	InChI=1S/C7H13Cl2NO2.ClH/c1-6(7(11)12)10(4-2-8)5-3-9;/h6H,2-5H2,1H3,(H,11,12);1H	OSFZRZNDOBDGPU-UHFFFAOYSA-N	C7H14Cl3NO2	250.55100				cas	3374-04-7;	;kegg	C15311;	;formula	C7H14Cl3NO2
chebi:106093				1-[[(2R,3R)-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		OSFPASGWEYOZJM-YVHKJVDXSA-N	472.553	CCCNC(=O)N(C)C[C@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC=C3F)[C@H](C)CO)C	C25H33FN4O4	InChI=1S/C25H33FN4O4/c1-5-10-27-25(33)29(4)14-22-16(2)13-30(17(3)15-31)24(32)20-11-18(12-28-23(20)34-22)19-8-6-7-9-21(19)26/h6-9,11-12,16-17,22,31H,5,10,13-15H2,1-4H3,(H,27,33)/t16-,17-,22+/m1/s1				lincs	LSM-17454;	;formula	C25H33FN4O4
chebi:80831				Glutinone		424.70150	C30H48O	CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC=C5[C@@H](CCC(=O)C5(C)C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1	Alnusenone	InChI=1S/C30H48O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-23H,10-19H2,1-8H3/t21-,22+,23-,27-,28+,29-,30+/m1/s1	XUPCBKGIPJPDGW-VZTATICASA-N		chebi:23482		cas	508-09-8;	;kegg	C16967;	;formula	C30H48O
chebi:62787				1,5-dihydroflavin		C12H11N4O2R	Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N([*])c2cc1C	reduced flavin	reduced flavins	1,5-dihydroflavins	a reduced flavin	243.24130		chebi:37326		pmid	12186866	510300	8396267	10232931	4388470	4399012;	;formula	C12H11N4O2R
chebi:110175				4-[3-[4-(diphenylmethyl)-1-piperazinyl]-2-hydroxypropoxy]-1H-indole-2-carbonitrile		C29H30N4O2	InChI=1S/C29H30N4O2/c30-19-24-18-26-27(31-24)12-7-13-28(26)35-21-25(34)20-32-14-16-33(17-15-32)29(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,18,25,29,31,34H,14-17,20-21H2	466.575	C1CN(CCN1CC(COC2=CC=CC3=C2C=C(N3)C#N)O)C(C4=CC=CC=C4)C5=CC=CC=C5	BYBYHCOEAFHGJL-UHFFFAOYSA-N				lincs	LSM-21614;	;formula	C29H30N4O2
chebi:108552				N-(3-hydroxypropyl)-4-[(1-oxo-2,6,7,8-tetrahydrocyclopenta[2,3]thieno[2,4-b]pyrimidin-3-yl)thio]butanamide		KJHZCXRCOSUQKQ-UHFFFAOYSA-N	C16H21N3O3S2	InChI=1S/C16H21N3O3S2/c20-8-3-7-17-12(21)6-2-9-23-16-18-14(22)13-10-4-1-5-11(10)24-15(13)19-16/h20H,1-9H2,(H,17,21)(H,18,19,22)	C1CC2=C(C1)SC3=C2C(=O)NC(=N3)SCCCC(=O)NCCCO	367.489				lincs	LSM-19926;	;formula	C16H21N3O3S2
chebi:120668				6-amino-5-cyano-2-phenyl-4-pyridin-4-yl-4H-pyran-3-carboxylic acid ethyl ester		347.368	InChI=1S/C20H17N3O3/c1-2-25-20(24)17-16(13-8-10-23-11-9-13)15(12-21)19(22)26-18(17)14-6-4-3-5-7-14/h3-11,16H,2,22H2,1H3	CCOC(=O)C1=C(OC(=C(C1C2=CC=NC=C2)C#N)N)C3=CC=CC=C3	IDQNMTXQXYTHTB-UHFFFAOYSA-N	C20H17N3O3		chebi:36087		lincs	LSM-32110;	;formula	C20H17N3O3
chebi:64832				2,4,6-trimethylbenzoate		Cc1cc(C)c(C([O-])=O)c(C)c1	2,4,6-trimethylbenzoate anion	InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)/p-1	2,4,6-trimethylbenzoate	C10H11O2	163.19310	FFFIRKXTFQCCKJ-UHFFFAOYSA-M		chebi:64831		reaxys	3905883;	;formula	C10H11O2
chebi:30961				pyridoxine hydrochloride		ZUFQODAHGAHPFQ-UHFFFAOYSA-N	vitamin B6 hydrochloride	pyridoxol hydrochloride	C8H12ClNO3	4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride	5-hydroxy-6-methyl-3,4-pyridinedimethanol hydrochloride	2-methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine hydrochloride	Cl[H].Cc1ncc(CO)c(CO)c1O	InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H	205.63852	3-hydroxy-4,5-dimethylol-alpha-picoline hydrochloride				cas	58-56-0;	;beilstein	3632435;	;gmelin	1067921;	;formula	C8H12ClNO3
chebi:114342				N-[3-(4-tert-butyl-1-pyridin-1-iumyl)-1,4-dioxo-2-naphthalenyl]benzenesulfonamide		QFLMQIMVEYAESD-UHFFFAOYSA-O	C25H23N2O4S	447.528	InChI=1S/C25H22N2O4S/c1-25(2,3)17-13-15-27(16-14-17)22-21(26-32(30,31)18-9-5-4-6-10-18)23(28)19-11-7-8-12-20(19)24(22)29/h4-16H,1-3H3/p+1	CC(C)(C)C1=CC=[N+](C=C1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CC=C4				lincs	LSM-25802;	;formula	C25H23N2O4S
chebi:106429				N-[(4R,7S,8S)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		471.633	C27H41N3O4	AMXKABWGEBMLDF-OSWQYVSFSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4CCCC4	InChI=1S/C27H41N3O4/c1-18-14-30(15-20-7-5-6-8-20)19(2)17-34-24-12-11-22(28-26(31)21-9-10-21)13-23(24)27(32)29(3)16-25(18)33-4/h11-13,18-21,25H,5-10,14-17H2,1-4H3,(H,28,31)/t18-,19+,25+/m0/s1		chebi:24995		lincs	LSM-17788;	;formula	C27H41N3O4
chebi:113863				N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-1-methyl-4-imidazolesulfonamide		505.632	C24H35N5O5S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	KTPUHGRRTQXBGV-HOIFWPIMSA-N	InChI=1S/C24H35N5O5S/c1-16-10-29(17(2)14-30)24(31)20-9-19(26-35(32,33)23-13-28(4)15-25-23)7-8-21(20)34-22(16)12-27(3)11-18-5-6-18/h7-9,13,15-18,22,26,30H,5-6,10-12,14H2,1-4H3/t16-,17-,22-/m0/s1		chebi:35358		lincs	LSM-25295;	;formula	C24H35N5O5S
chebi:124522				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		InChI=1S/C32H34N6O5/c1-20-17-38(21(2)19-39)31(41)24-11-7-13-26(35-30(40)27-16-33-14-15-34-27)29(24)43-28(20)18-37(3)32(42)36-25-12-6-9-22-8-4-5-10-23(22)25/h4-16,20-21,28,39H,17-19H2,1-3H3,(H,35,40)(H,36,42)/t20-,21+,28-/m1/s1	C32H34N6O5	582.651	ANSOEJOLTGHKQD-PHVLTXCSSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO				lincs	LSM-35964;	;formula	C32H34N6O5
chebi:61473				all-trans-5-methoxy-2-methyl-3-hexaprenylhydroquinone		ATQQULXELMEJIX-NSUIJKAQSA-N	COc1cc(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O	562.86530	5-methoxy-2-methyl-3-hexaprenylquinol	C38H58O3	6-methoxy-3-methyl-2-all-trans-hexaprenyl-1,4-benzoquinol	6-methoxy-3-methyl-2-hexaprenylquinol	InChI=1S/C38H58O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27,39-40H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+	2-hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol	6-methoxy-3-methyl-2-hexaprenylhydroquinone	3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-methoxy-2-methylbenzene-1,4-diol	5-methoxy-2-methyl-3-hexaprenylhydroquinone	3-hexaprenyl-2-methyl-5-methoxy-1,4-benzoquinol		chebi:84167		pmid	9045837;	;formula	C38H58O3
chebi:66898				(3R)-11-cis-3-hydroxyretinal		(R)-11-cis-3-hydroxyretinal	CC(/C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C)=C\\C=O	InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m1/s1	(3R,11cis)-3-hydroxyretinal	QPRQNCDEPWLQRO-NIKQCJNBSA-N	300.43510	C20H28O2	(3R)-11-cis-3-hydroxyretinal	(R)-3-hydroxy-11-cis-retinal	(3R)-3-hydroxy-11-cis-retinal		chebi:26534		metacyc	CPD-14329;	;formula	C20H28O2;	;pmid	19020100
chebi:70740				all-trans-7-hydroxyhexadeca-2,4,8,10-tetraenoic acid		C16H24O3	CCCCC\\C=C\\C=C\\C(O)C\\C=C\\C=C\\C(O)=O	CMIWOGJRXHRRFL-CQWJRODPSA-N	(2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoic acid	264.36000	InChI=1S/C16H24O3/c1-2-3-4-5-6-7-9-12-15(17)13-10-8-11-14-16(18)19/h6-12,14-15,17H,2-5,13H2,1H3,(H,18,19)/b7-6+,10-8+,12-9+,14-11+		chebi:15904	chebi:59202	chebi:24654	chebi:26208	chebi:79020		formula	C16H24O3
chebi:70836				guanosine 5'-[beta,gamma-methylene]triphosphate(4-)		5'-O-({[(phosphonatomethyl)phosphinato]oxy}phosphinato)guanosine	C11H14N5O13P3	5'-guanylylmethylenediphosphonate(4-)	InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/p-4/t4-,6-,7-,10-/m1/s1	GppCp(4-)	PHBDHXOBFUBCJD-KQYNXXCUSA-J	5'-guanylylmethylenebisphosphonate(4-)	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)CP([O-])([O-])=O)[C@@H](O)[C@H]1O	517.17580				reaxys	11047236;	;formula	C11H14N5O13P3
chebi:82873				1-\{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl\}imidazole		InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2	1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole	Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1	LEZWWPYKPKIXLL-UHFFFAOYSA-N	381.68400	C18H15Cl3N2O		chebi:25698	chebi:23697		lincs	LSM-1617;	;formula	C18H15Cl3N2O
chebi:29515				ansamitocin P3		Antibiotic C15003P3	InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/b11-9+,18-10+/t19-,23+,24-,25+,28+,31+,32+/m1/s1	C15003P3	(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1(10,14).0(3,5)]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-methylpropanoate	635.14500	C32H43ClN2O9	OPQNCARIZFLNLF-JBHFWYGFSA-N	2'-De(acetylmethylamino)-2'-methylmaytansine	Maytansinol isobutyrate	ansamitocin P-3	[H][C@@]12C[C@@](O)(NC(=O)O1)[C@H](OC)\\C=C\\C=C(C)\\Cc1cc(OC)c(Cl)c(c1)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@@]1([H])[C@@H]2C		chebi:23003	chebi:35618	chebi:32955	chebi:33308	chebi:24995		kegg	C12045;	;formula	C32H43ClN2O9;	;lipid_maps_instance	LMPK04000039;	;cas	66584-72-3;	;patent	US2007135629;	;reaxys	5416580;	;knapsack	C00018269;	;pmid	15674857	19609582	20980145	15533675	1530630	21907573	21504911	1517150	20235129	2298279	11071278
chebi:78167				1-lysophosphatidate(2-)		OCC(COP([O-])([O-])=O)OC([*])=O	2-acylglycero-3-phosphate	C4H6O7PR		chebi:78172		formula	C4H6O7PR
chebi:52780				X-rhod-1		C60H67BrN4O19	[Br-].CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34	MPFIISQEADXBEO-UHFFFAOYSA-M	1228.09300	9-(4-{bis[2-(acetyloxymethoxy)-2-oxoethyl]amino}-3-[2-(2-{bis[2-(acetyloxymethoxy)-2-oxoethyl]amino}-5-methylphenoxy)ethoxy]phenyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium bromide	InChI=1S/C60H67N4O19.BrH/c1-36-14-16-48(63(28-52(69)79-32-75-37(2)65)29-53(70)80-33-76-38(3)66)50(24-36)73-22-23-74-51-27-41(15-17-49(51)64(30-54(71)81-34-77-39(4)67)31-55(72)82-35-78-40(5)68)56-46-25-42-10-6-18-61-20-8-12-44(57(42)61)59(46)83-60-45-13-9-21-62-19-7-11-43(58(45)62)26-47(56)60;/h14-17,24-27H,6-13,18-23,28-35H2,1-5H3;1H/q+1;/p-1				formula	C60H67BrN4O19
chebi:115191				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C28H38N4O4	InChI=1S/C28H38N4O4/c1-19-15-32(16-21-10-12-29-13-11-21)20(2)18-36-25-9-8-23(30-27(33)22-6-5-7-22)14-24(25)28(34)31(3)17-26(19)35-4/h8-14,19-20,22,26H,5-7,15-18H2,1-4H3,(H,30,33)/t19-,20-,26-/m0/s1	494.627	SPHXOOCVMGXZSD-DYLHXGEVSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-26651;	;formula	C28H38N4O4
chebi:8092				1,3-phenylenediamine		m-Diaminobenzene	108.14120	benzene-1,3-diamine	1,3-Diaminobenzene	3-Aminoaniline	Nc1cccc(N)c1	3-Phenylenediamine	1,3-Benzenediamine	m-Phenylenediamine	WZCQRUWWHSTZEM-UHFFFAOYSA-N	InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2	meta-Phenylenediamine	C6H8N2		chebi:51402		wikipedia	M-Phenylenediamine;	;beilstein	471357;	;kegg	C02454;	;formula	C6H8N2;	;cas	25265-76-3	108-45-2;	;reaxys	471357;	;pmid	1395635	23573921	22511621	23425124
chebi:47825				N(5)-[(E)-amino(hydroxyimino)methyl]ornithine		190.20052	NC(CCCN\\C(N)=N\\O)C(O)=O	C6H14N4O3	FQWRAVYMZULPNK-UHFFFAOYSA-N	InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)	N(5)-[(E)-amino(hydroxyimino)methyl]ornithine		chebi:47826		beilstein	8689356;	;formula	C6H14N4O3
chebi:32243				tolfenamic acid		acidum tolfenamicum	acido tolfenamico	N-(3-Chloro-o-tolyl)-anthranilic acid	tolfenamic acid	acide tolfenamique	InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)	YEZNLOUZAIOMLT-UHFFFAOYSA-N	N-(3-Chloro-2-methylphenyl)anthranilic acid	261.70400	Cc1c(Cl)cccc1Nc1ccccc1C(O)=O	N-(2-Methyl-3-chlorophenyl)anthranilic acid	C14H12ClNO2	2-[(3-chloro-2-methylphenyl)amino]benzoic acid		chebi:22495		wikipedia	Tolfenamic_acid;	;lincs	LSM-5612;	;kegg	D01183;	;formula	C14H12ClNO2;	;cas	13710-19-5;	;patent	US2003060465;	;pmid	23609055	23896517	23340327	21392038	23576386	24030139	23686785	23661145	23864386	21879384	22815231	20797618	24104354	23620261	22954807	23874066	23670891	24216474	24073394	23639209	23811329	22213339	23784084;	;reaxys	657821
chebi:365				(RS)-2-[4-(3-Chloro-5-(trifluoromethyl-2-pyridyloxy)phenoxy]-propionic acid		InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)	C15H11ClF3NO4	GOCUAJYOYBLQRH-UHFFFAOYSA-N	(RS)-2-[4-(3-Chloro-5-(trifluoromethyl-2-pyridyloxy)phenoxy]-propionic acid	361.701	CC(Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1)C(O)=O		chebi:35618		cas	69806-34-4;	;kegg	C04871;	;formula	C15H11ClF3NO4
chebi:70230				Izumiphenazine C		C20H15N3O3	REOKRAKOSOITAV-UHFFFAOYSA-N	CN(c1ccc(cc1)C(O)=O)c1cccc2nc3c(O)cccc3nc12	InChI=1S/C20H15N3O3/c1-23(13-10-8-12(9-11-13)20(25)26)16-6-2-4-14-18(16)21-15-5-3-7-17(24)19(15)22-14/h2-11,24H,1H3,(H,25,26)	345.35140				pmid	21090727;	;formula	C20H15N3O3
chebi:51415				calixresorc[4]arene		calix[4]resorcinarene	YVGKLVZOQWYWTI-UHFFFAOYSA-N	InChI=1S/C28H24O8/c29-21-9-22(30)14-1-13(21)5-15-2-17(25(33)10-23(15)31)7-19-4-20(28(36)12-27(19)35)8-18-3-16(6-14)24(32)11-26(18)34/h1-4,9-12,29-36H,5-8H2	488.48536	C28H24O8	pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-4,6,10,12,16,18,22,24-octol	Oc1cc(O)c2Cc3cc(Cc4cc(Cc5cc(Cc1c2)c(O)cc5O)c(O)cc4O)c(O)cc3O				beilstein	6675733;	;formula	C28H24O8
chebi:83185				coumoxystrobin		436.49690	methyl (2E)-2-(2-{[(3-butyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]methyl}phenyl)-3-methoxyprop-2-enoate	CWVRPJSBNHNJSI-XQNSMLJCSA-N	InChI=1S/C26H28O6/c1-5-6-10-21-17(2)20-13-12-19(14-24(20)32-26(21)28)31-15-18-9-7-8-11-22(18)23(16-29-3)25(27)30-4/h7-9,11-14,16H,5-6,10,15H2,1-4H3/b23-16+	Coumoxystrobine	methyl (betaE)-2-[[(3-butyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]methyl]-alpha-(methoxymethylene)benzeneacetate	Methyl (alphaE)-2-(((3-butyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy)methyl)-alpha-(methoxymethylene)benzeneacetate	methyl (2E)-2-(2-{[(3-butyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]methyl}phenyl)-3-methoxyprop-2-enoate	C26H28O6	CCCCc1c(C)c2ccc(OCc3ccccc3\\C(=C/OC)C(=O)OC)cc2oc1=O		chebi:86484	chebi:35618	chebi:51702	chebi:25248	chebi:47985		cas	850881-70-8;	;pesticides	coumoxystrobin;	;reaxys	12643924;	;formula	C26H28O6;	;patent	WO2011039105
chebi:119101				N-[(2S,3R,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-pyridinecarboxamide		C1C[C@H]([C@H](O[C@H]1CCNS(=O)(=O)C2=CC(=CC=C2)Cl)CO)NC(=O)C3=CC=NC=C3	ZGRBCZVMEMXSST-BHIYHBOVSA-N	453.941	InChI=1S/C20H24ClN3O5S/c21-15-2-1-3-17(12-15)30(27,28)23-11-8-16-4-5-18(19(13-25)29-16)24-20(26)14-6-9-22-10-7-14/h1-3,6-7,9-10,12,16,18-19,23,25H,4-5,8,11,13H2,(H,24,26)/t16-,18-,19-/m1/s1	C20H24ClN3O5S				lincs	LSM-30550;	;formula	C20H24ClN3O5S
chebi:103577				4,4,4-trifluoro-N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)35-23-10-11-25-24(15-23)28(40)37(21(4)18-38)16-20(3)26(42-14-8-7-9-22(5)43-25)17-36(6)27(39)12-13-30(31,32)33/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H2,34,35,41)/t20-,21+,22+,26+/m1/s1	C30H47F3N4O6	NPRRWKGRZALGNG-QILISPFLSA-N	616.714	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F		chebi:24995		lincs	LSM-14921;	;formula	C30H47F3N4O6
chebi:128033				(6R,7R,8R)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		447.527	HGEDECRDPWELMS-WRALFONMSA-N	CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4OC	C26H29N3O4	InChI=1S/C26H29N3O4/c1-17(2)8-9-18-10-12-19(13-11-18)25-21-14-28(15-24(31)29(21)22(25)16-30)26(32)27-20-6-4-5-7-23(20)33-3/h4-7,10-13,17,21-22,25,30H,14-16H2,1-3H3,(H,27,32)/t21-,22-,25+/m0/s1				lincs	LSM-39589;	;formula	C26H29N3O4
chebi:114549				2-(4-methoxyphenyl)-N-[4-(2-pyrimidinylsulfamoyl)phenyl]acetamide		HMAYPDNKDDHMAZ-UHFFFAOYSA-N	C19H18N4O4S	InChI=1S/C19H18N4O4S/c1-27-16-7-3-14(4-8-16)13-18(24)22-15-5-9-17(10-6-15)28(25,26)23-19-20-11-2-12-21-19/h2-12H,13H2,1H3,(H,22,24)(H,20,21,23)	398.437	COC1=CC=C(C=C1)CC(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CC=N3		chebi:35358		lincs	LSM-26010;	;formula	C19H18N4O4S
chebi:79882				6alpha,9-Difluoro-11beta-hydroxypregn-4-ene-3,20-dione		InChI=1S/C21H28F2O3/c1-11(24)13-4-5-14-15-9-17(22)16-8-12(25)6-7-20(16,3)21(15,23)18(26)10-19(13,14)2/h8,13-15,17-18,26H,4-7,9-10H2,1-3H3/t13-,14+,15+,17+,18+,19-,20+,21+/m1/s1	GAMLTIKHOQMWBH-WHDPAWKTSA-N	6alpha,9-Difluoro-11beta-hydroxyprogesterone	C21H28F2O3	CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C	366.44200				kegg	C15381;	;formula	C21H28F2O3
chebi:30834				aldosterone hemiacetal		18,11-hemiacetal of 11beta,21-dihydroxy-3,20-dioxopregn-4-en-18-al	18xi,21-dihydroxy-11beta,18-epoxypregn-4-ene-3,20-dione	11beta,18-epoxy-18,21-dihydroxypregn-4-ene-3,20-dione	C21H28O5	11beta-18-Epoxy-18,21-dihydroxypregn-4-ene-3,20-dione	InChI=1S/C21H28O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h8,13-15,17-19,22,25H,2-7,9-10H2,1H3/t13-,14-,15+,17-,18+,19?,20-,21+/m0/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H]3C[C@]12C(O)O3)C(=O)CO	11beta,18-epoxy-18xi-hydroxypregn-4-ene-3,20-dione	360.44402	QUQBHBRVKLEOEI-UBWIUKTRSA-N	aldosterone	3,20-Diketo-11-beta,18-oxido-4-pregnene-18,21-diol		chebi:47788		cas	6251-69-0;	;beilstein	1329990;	;kegg	C18039;	;formula	C21H28O5
chebi:78036				copper(II) nitrate		Cupric dinitrate	copper(II) nitrate (anh.)	187.55600	Copper(2+) nitrate	CuN2O6	[Cu++].[O-][N+]([O-])=O.[O-][N+]([O-])=O	Copper dinitrate	InChI=1S/Cu.2NO3/c;2*2-1(3)4/q+2;2*-1	copper(2+) dinitrate	copper(II) nitrate (anhydrous)	Cupric nitrate	Nitric acid, copper(2+) salt	Cu(NO3)2	XTVVROIMIGLXTD-UHFFFAOYSA-N				wikipedia	Copper(II)_nitrate;	;cas	3251-23-8;	;reaxys	4549386;	;formula	CuN2O6;	;pmid	6055829
chebi:36437				angelica lactone		C5H6O2	angelica lactone	5-methylfuran-2-one		chebi:37581		cas	1333-38-6;	;formula	C5H6O2
chebi:65552				(+)-calanolide A		(10R,11S,12S)-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one	NIDRYBLTWYFCFV-FMTVUPSXSA-N	(10R,11S,12S)-11,12-dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-2H,6H,10H-benzo(1,2-b:3,4-b':5,6-b'')tripyran-2-one	C22H26O5	370.43880	calanolide A	(+)-(10R,11S,12S)-10,11-trans-dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-2H,6H-benzo[1,2-b:3,4-b':5,6-b'']tripyran-2-one	CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c3C=CC(C)(C)Oc3c12	InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/m1/s1		chebi:18946	chebi:37407	chebi:35681		kegg	C09147;	;formula	C22H26O5;	;cas	142632-32-4;	;pmid	9784162	10901131	14980631	12501127	15340243;	;knapsack	C00002454;	;reaxys	5856917
chebi:109845				4-(3-amino-5-bromo-2-benzofuranyl)-4-oxobutanoic acid methyl ester		326.143	FKMIASWZTUXLNT-UHFFFAOYSA-N	C13H12BrNO4	COC(=O)CCC(=O)C1=C(C2=C(O1)C=CC(=C2)Br)N	InChI=1S/C13H12BrNO4/c1-18-11(17)5-3-9(16)13-12(15)8-6-7(14)2-4-10(8)19-13/h2,4,6H,3,5,15H2,1H3				lincs	LSM-21273;	;formula	C13H12BrNO4
chebi:105956				2-(1,3-dimethyl-2-benzimidazolylidene)-4-[(6-ethyl-4-thieno[2,3-d]pyrimidinyl)thio]-3-oxobutanenitrile		InChI=1S/C21H19N5OS2/c1-4-13-9-14-19(23-12-24-20(14)29-13)28-11-18(27)15(10-22)21-25(2)16-7-5-6-8-17(16)26(21)3/h5-9,12H,4,11H2,1-3H3	CCC1=CC2=C(S1)N=CN=C2SCC(=O)C(=C3N(C4=CC=CC=C4N3C)C)C#N	HVSVZPXQJNTHBO-UHFFFAOYSA-N	421.541	C21H19N5OS2				lincs	LSM-17317;	;formula	C21H19N5OS2
chebi:126028				1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C34H48N4O7/c1-22-17-38(23(2)20-39)33(40)28-15-26(35-34(41)36-27-11-13-30-31(16-27)44-21-43-30)10-12-29(28)45-24(3)7-5-6-14-42-32(22)19-37(4)18-25-8-9-25/h10-13,15-16,22-25,32,39H,5-9,14,17-21H2,1-4H3,(H2,35,36,41)/t22-,23+,24-,32+/m0/s1	HYEFXMLKRFQNEN-PWRHEVILSA-N	624.769	C34H48N4O7	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5CC5		chebi:24995		lincs	LSM-37595;	;formula	C34H48N4O7
chebi:74871				Trp-Leu		WL	C17H23N3O3	L-tryptophyl-L-leucine	Tryptophyl-Leucine	317.38280	L-Trp-L-Leu	LYMVXFSTACVOLP-ZFWWWQNUSA-N	InChI=1S/C17H23N3O3/c1-10(2)7-15(17(22)23)20-16(21)13(18)8-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,19H,7-8,18H2,1-2H3,(H,20,21)(H,22,23)/t13-,15-/m0/s1	CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O	tryptophylleucine		chebi:46761		hmdb	HMDB29087;	;reaxys	4269200;	;formula	C17H23N3O3
chebi:15708		chebi:46108	chebi:12878	chebi:27069	chebi:12869		trans-aconitate(3-)		GTZCVFVGUGFEME-HNQUOIGGSA-K	(1E)-prop-1-ene-1,2,3-tricarboxylate	[O-]C(=O)C\\C(=C/C([O-])=O)C([O-])=O	ACONITATE ION	InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+	C6H3O6	171.08442	trans-aconitate		chebi:22210		pdbechem	TRA;	;kegg	C02341;	;formula	C6H3O6;	;gmelin	329167;	;beilstein	3907462;	;drugbank	DB04351
chebi:16824		chebi:20939	chebi:4127		D-fuconic acid		C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O	6-deoxy-D-galactonic acid	C6H12O6	InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4+,5-/m1/s1	180.15590	NBFWIISVIFCMDK-MGCNEYSASA-N		chebi:24116		kegg	C01680;	;formula	C6H12O6
chebi:28229		chebi:21921	chebi:25685	chebi:7547		N(omega)-methyl-L-arginine		N(5)-(N-methylcarbamimidoyl)-L-ornithine	N(G)-monomethyl-L-arginine	L-monomethylarginine	(2S)-2-amino-5-(N'-methylcarbamimidamido)pentanoic acid	188.22770	N(5)-(methylamidino)-L-ornithine	tilargininum	tilarginine	NTNWOCRCBQPEKQ-YFKPBYRVSA-N	InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1	acide (2S)-2-amino-5-(3-methylguanidino)pentanoique	tilarginina	omega-N-methylarginine	N(5)-(metilamidino)-L-ornitina	C7H16N4O2	targininum	omega-N-monomethylarginine	N(5)-[imino(methylamino)methyl]-L-ornithine	L-NMMA	(2S)-2-amino-5-{[imino(methylamino)methyl]amino}pentanoic acid	targinina	CNC(=N)NCCC[C@H](N)C(O)=O	N-monomethyl-L-arginine	targinine	Ngamma-Monomethyl-L-arginine		chebi:83822		beilstein	2262067;	;cas	17035-90-4;	;pdbechem	NMM;	;kegg	C03884;	;formula	C7H16N4O2
chebi:100141				LSM-11520		450.571	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4CC4)[C@@H](C)CO	InChI=1S/C27H34N2O4/c1-18-14-29(19(2)16-30)27(32)24-11-7-6-10-23(24)22-9-5-4-8-21(22)17-33-25(18)15-28(3)26(31)20-12-13-20/h4-11,18-20,25,30H,12-17H2,1-3H3/t18-,19+,25+/m1/s1	C27H34N2O4	GOHLAUSVLSRLLT-WYEJZRMESA-N				lincs	LSM-11520;	;formula	C27H34N2O4
chebi:95866				N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)CN4CCOCC4)[C@@H](C)CO	KCOGFDLBSVUITM-KGVIQGDOSA-N	498.576	InChI=1S/C25H34N6O5/c1-17-12-31(18(2)15-32)25(34)21-8-19(20-9-26-16-27-10-20)11-28-24(21)36-22(17)13-29(3)23(33)14-30-4-6-35-7-5-30/h8-11,16-18,22,32H,4-7,12-15H2,1-3H3/t17-,18+,22-/m1/s1	C25H34N6O5				lincs	LSM-7245;	;formula	C25H34N6O5
chebi:52060				metampicillin		C17H19N3O4S	361.41500	6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]penicillanic acid	FZECHKJQHUVANE-MCYUEQNJSA-N	metampicillin	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=C)c1ccccc1)C(O)=O	6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid	(2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-(methylideneamino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/t10-,11-,12+,15-/m1/s1		chebi:17334		wikipedia	Metampicillin;	;lincs	LSM-15186;	;kegg	D07234;	;formula	C17H19N3O4S;	;cas	6489-97-0;	;patent	BE661232	GB1081093;	;pmid	4775221	12569987	4556172	5564953	4574199	5439760	349485
chebi:57397				prostaglandin E1(1-)		GMVPRGQOIOIIMI-DWKJAMRDSA-M	prostaglandin E1	353.47300	InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,19+/m0/s1	CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O	C20H33O5	(13E,15S)-11alpha,15-dihydroxy-9-oxoprost-13-en-1-oate		chebi:59326		formula	C20H33O5
chebi:2277				7-N,N-Dimethylamino-1,2,3,4,5-pentathiocyclooctane		C5H11NS5	245.478	KKJUPNGICOCCDW-UHFFFAOYSA-N	7-N,N-Dimethylamino-1,2,3,4,5-pentathiocyclooctane	CN(C)C1CSSSSSC1	InChI=1S/C5H11NS5/c1-6(2)5-3-7-9-11-10-8-4-5/h5H,3-4H2,1-2H3	PTCA		chebi:32876		kegg	C10917;	;formula	C5H11NS5
chebi:89012				1-Methylpyrrole		Methylpyrrole	InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3	81.116	1-Methyl-1H-pyrrole	1-Methylpyrrol	C5H7N	N-Methylpyrrol	1-Methyl-1H-Pyrrole	1-methyl-1H-pyrrole	N-Methylpyrrole	CN1C=CC=C1	1-Methyl-Pyrrole	OXHNLMTVIGZXSG-UHFFFAOYSA-N				cas	96-54-8;	;hmdb	HMDB33113;	;pmid	17314143;	;formula	C5H7N
chebi:122992				2-[(1R,3R,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide		C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC(F)(F)F	C23H23F4N3O5	InChI=1S/C23H23F4N3O5/c24-16-3-1-2-4-17(16)30-22(33)29-12-5-6-18-14(7-12)15-8-13(34-19(10-31)21(15)35-18)9-20(32)28-11-23(25,26)27/h1-7,13,15,19,21,31H,8-11H2,(H,28,32)(H2,29,30,33)/t13-,15+,19-,21-/m1/s1	JNBFYQYHHCPVEU-DIZIXXEVSA-N	497.440				lincs	LSM-34435;	;formula	C23H23F4N3O5
chebi:127140				LSM-38702		RHDDCWUFKHLUPH-UXHICEINSA-N	C22H24N4O3	392.452	CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)C)C(=O)C4=NC=CN=C4)CO	InChI=1S/C22H24N4O3/c1-3-4-16-5-7-17(8-6-16)20-19(12-27)26(21(29)18-11-23-9-10-24-18)22(20)13-25(14-22)15(2)28/h3-11,19-20,27H,12-14H2,1-2H3/t19-,20+/m1/s1				lincs	LSM-38702;	;formula	C22H24N4O3
chebi:67134				UDP-N,N'-diacetylbacillosamine(2-)		UDP-N,N'-diacetylbacillosamine	630.39030	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O	KCAODEOZHCZEBC-TUHJILAWSA-L	C19H28N4O16P2	InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-2/t7-,10-,12-,13-,14-,15+,16-,17-,18-/m1/s1				pmid	17087520	21542610;	;formula	C19H28N4O16P2
chebi:65829				elaeodendroside U		532.62250	4-[(2R,3R,8R,9S,10R,13R,14S,17R)-2,14-dihydroxy-3-{[(2S,3S,4S)-3-hydroxy-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-10,13-dimethyl-12-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]furan-2(5H)-one	C29H40O9	InChI=1S/C29H40O9/c1-27-13-20(30)22(38-26-25(33)21(35-3)7-9-36-26)11-16(27)4-5-18-19(27)12-23(31)28(2)17(6-8-29(18,28)34)15-10-24(32)37-14-15/h10-11,17-22,25-26,30,33-34H,4-9,12-14H2,1-3H3/t17-,18-,19+,20-,21+,22-,25+,26+,27+,28+,29+/m1/s1	(2alpha,3beta)-3-[(4-deoxy-3-O-methyl-alpha-L-erythro-pentopyranosyl)oxy]-2,14-dihydroxy-12-oxocarda-4,20(22)-dienolide	PESZVAPIHIOBQI-HDOPOQRKSA-N	[H][C@]1(OCC[C@H](OC)[C@@H]1O)O[C@@H]1C=C2CC[C@]3([H])[C@]([H])(CC(=O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]2(C)C[C@H]1O		chebi:38092		chemspider	20567916;	;reaxys	11195448;	;formula	C29H40O9;	;pmid	17547460
chebi:66937				trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate(3-)		InChI=1S/C55H92O11P2/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-63-68(61,62)66-55-54(57)53(56)52(65-55)41-64-67(58,59)60/h21,23,25,27,29,31,33,35,37,39,52-57H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,61,62)(H2,58,59,60)/p-3/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54-,55+/m1/s1	C55H89O11P2	decaprenyl-phosphoryl-beta-D-5-phosphoribose	NUWRQHMMPHBACN-VSQGLHABSA-K	988.23610	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O	trans,polycis-decaprenylphospho-beta-D-ribofuranose 5-phosphate(3-)	trans,octacis-decaprenylphospho-beta-D-ribofuranose 5-phosphate	1-O-({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}phosphinato)-5-O-phosphonato-beta-D-ribofuranose				metacyc	CPD-12039;	;formula	C55H89O11P2;	;pmid	15878857
chebi:80637				3-Hydroxyvalproic acid		2-n-Propyl-3-hydroxypentanoic acid	InChI=1S/C8H16O3/c1-3-5-6(8(10)11)7(9)4-2/h6-7,9H,3-5H2,1-2H3,(H,10,11)	160.21080	CCCC(C(O)CC)C(O)=O	C8H16O3	LLPFTSMZBSRZDV-UHFFFAOYSA-N	3-OH-VPA		chebi:24654		cas	58888-84-9;	;kegg	C16651;	;formula	C8H16O3
chebi:74204				N-pentacosanoyl-4-hydroxy-15-methylhexadecasphinganine		MQRJKPCPZDICLU-LFVSMIGWSA-N	C42H85NO4	N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]pentacosanamide	N-pentacosanoyl-4-hydroxy-15-methylhexadecahydrosphingosine	668.12860	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	InChI=1S/C42H85NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-41(46)43-39(37-44)42(47)40(45)35-32-29-26-24-23-25-28-31-34-38(2)3/h38-40,42,44-45,47H,4-37H2,1-3H3,(H,43,46)/t39-,40+,42-/m0/s1		chebi:71234		formula	C42H85NO4
chebi:108942				N-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)sulfonyl-1-piperazinyl]acetamide		InChI=1S/C19H20ClN3O5S/c20-14-1-4-16(5-2-14)29(25,26)23-9-7-22(8-10-23)12-19(24)21-15-3-6-17-18(11-15)28-13-27-17/h1-6,11H,7-10,12-13H2,(H,21,24)	ITIBNIJXGYOKFS-UHFFFAOYSA-N	C1CN(CCN1CC(=O)NC2=CC3=C(C=C2)OCO3)S(=O)(=O)C4=CC=C(C=C4)Cl	437.899	C19H20ClN3O5S		chebi:22475		lincs	LSM-20340;	;formula	C19H20ClN3O5S
chebi:58417				3-demethylubiquinone-9(1-)		YFPCPZJYSKOLNK-NSCWJZNLSA-M	780.19200	COC1=C([O-])C(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O	InChI=1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/p-1/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+	3-demethylubiquinone-9	C53H79O4	2-methoxy-5-methyl-4-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]-3,6-dioxocyclohexa-1,4-dien-1-olate				formula	C53H79O4
chebi:64132				NAN 190(1+)		SJDOMIRMMUGQQK-UHFFFAOYSA-O	394.48670	COc1ccccc1N1CC[NH+](CCCCN2C(=O)c3ccccc3C2=O)CC1	NAN 190 cation	C23H28N3O3	1-[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butyl]-4-(2-methoxyphenyl)piperazin-1-ium	InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3/p+1				formula	C23H28N3O3
chebi:45968				(2S)-1-[(8aR)-hexahydropyrrolo[1,2-a]pyrimidin-1(2H)-yl]-4-methylpentan-2-amine		SOQLOPQBSFMPNJ-QWHCGFSZSA-N	N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A] PYRIMIDINE	C13H27N3	[H]N([H])[C@]([H])(C([H])([H])N1C([H])([H])C([H])([H])C([H])([H])[N@@]2C([H])([H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	InChI=1S/C13H27N3/c1-11(2)9-12(14)10-16-8-4-7-15-6-3-5-13(15)16/h11-13H,3-10,14H2,1-2H3/t12-,13+/m0/s1	(2S)-1-[(8aR)-hexahydropyrrolo[1,2-a]pyrimidin-1(2H)-yl]-4-methylpentan-2-amine	225.37370				pdbechem	TLX;	;formula	C13H27N3
chebi:106121				1-[[(2R,3R)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		444.568	FYPIPCFJMPJNQJ-LZJOCLMNSA-N	InChI=1S/C24H36N4O4/c1-5-10-25-24(31)27(4)14-21-16(2)13-28(17(3)15-29)23(30)20-11-19(12-26-22(20)32-21)18-8-6-7-9-18/h8,11-12,16-17,21,29H,5-7,9-10,13-15H2,1-4H3,(H,25,31)/t16-,17-,21+/m1/s1	CCCNC(=O)N(C)C[C@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CCCC3)[C@H](C)CO)C	C24H36N4O4		chebi:35618		lincs	LSM-17482;	;formula	C24H36N4O4
chebi:65245				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp		alpha-L-Fucp-(1-2)-beta-D-Galp-(1-3)-beta-D-GalpNAc-(1-3)-alpha-D-Galp-(1-4)-beta-D-Galp-(1-4)-beta-D-Glcp	alphaFuc(1-2)betaGal(1-3)betaGalNAc(1-3)alphaGal(1-4)betaGal(1-4)betaGlc	GTDZRNBIPFWIHJ-RWQPMTCSSA-N	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	C38H65NO30	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C38H65NO30/c1-8-16(46)20(50)25(55)35(59-8)69-32-21(51)17(47)10(3-40)63-38(32)67-30-15(39-9(2)45)34(61-11(4-41)18(30)48)68-31-19(49)12(5-42)62-37(27(31)57)66-29-14(7-44)64-36(26(56)23(29)53)65-28-13(6-43)60-33(58)24(54)22(28)52/h8,10-38,40-44,46-58H,3-7H2,1-2H3,(H,39,45)/t8-,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20+,21-,22+,23+,24+,25-,26+,27+,28+,29-,30+,31-,32+,33+,34-,35-,36-,37+,38-/m0/s1	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose	Fucalpha1-2Galbeta1-3GalNAcbeta1-3Galalpha1-4Galbeta1-4beta1-4Glcbeta	Fuca1-2Galb1-3GalNAcb1-3Gala1-4Galb1-4Glcb	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->3)-beta-D-glucopyranose	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-alpha-D-Gal-(1->4)-alpha-D-Glc	1015.91140				pmid	19443021	25568069;	;formula	C38H65NO30
chebi:105243				5-methyl-N-(5-methyl-3-isoxazolyl)-3-isoxazolecarboxamide		C9H9N3O3	InChI=1S/C9H9N3O3/c1-5-3-7(11-14-5)9(13)10-8-4-6(2)15-12-8/h3-4H,1-2H3,(H,10,12,13)	MZWWZEXPJCUDHO-UHFFFAOYSA-N	207.186	CC1=CC(=NO1)C(=O)NC2=NOC(=C2)C				lincs	LSM-16606;	;formula	C9H9N3O3
chebi:2009				5-(2'-carboxyethyl)-4,6-dihydroxypicolinate		5-(2-carboxyethyl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylate	C9H8NO6	MEACACCQPBWCOO-UHFFFAOYSA-M	5-(beta-Carboxyethyl)-4,6-dihydroxypicolinate	OC(=O)CCc1c(O)cc([nH]c1=O)C([O-])=O	InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3H,1-2H2,(H,12,13)(H,15,16)(H2,10,11,14)/p-1	226.16350		chebi:35903		kegg	C05655;	;formula	C9H8NO6
chebi:29840				arsinic acid		InChI=1S/AsH3O2/c2-1-3/h1H2,(H,2,3)	VJWWIRSVNSXUAC-UHFFFAOYSA-N	dihydridohydroxidooxidoarsenic	arsinic acid	109.94422	[H]O[As]([H])([H])=O	[AsH2O(OH)]	H3AsO2	HAsH2O2				formula	H3AsO2
chebi:86722				lignin cw compound-2026		COC=1C=C(C=CC1O)[C@H]2[C@H]3[C@H]4[C@H](C5=CC(=C(C=C5[C@H]4OC3=O)OC)O)O2	C20H18O7	WSYSKRJIYLCUFU-XCDZQEORSA-N	370.105252916	InChI=1S/C20H18O7/c1-24-13-5-8(3-4-11(13)21)17-16-15-18(26-17)9-6-12(22)14(25-2)7-10(9)19(15)27-20(16)23/h3-7,15-19,21-22H,1-2H3/t15-,16+,17-,18-,19+/m0/s1		chebi:51683		formula	C20H18O7
chebi:89250				1-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-2-octadecanoyl-sn-glycero-3-phospho-1D-myo-inositol		PI(20:4w3/18:0)	[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	Phosphatidylinositol(20:4n3/18:0)	1-(8Z,11Z,14Z,17Z-Eicosapentaenoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(20:4w3/18:0)	887.130	PIno(38:4)	PI(20:4n3/18:0)	PI(20:4(8Z,11Z,14Z,17Z)/18:0)	C(CCCCCCCCC)CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)=O	(2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(octadecanoyloxy)propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	PI(38:4)	C47H83O13P	PIno(20:4w3/18:0)	1-Eicsoatetraenoyl-2-stearoyl-sn-glycero-3-phosphoinositol	InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,39,42-47,50-54H,3-4,6,8-10,12,14-16,18,20-21,24-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,19-17-,23-22-/t39-,42-,43-,44+,45-,46-,47-/m1/s1	PI(20:4/18:0)	PIno(20:4n3/18:0)	Phosphatidylinositol(20:4/18:0)	RMRCTNVEDOWEQF-TXXKXUKCSA-N	PIno(20:4/18:0)	Phosphatidylinositol(38:4)	1-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-2-stearoyl-sn-glycero-3-phospho-1D-myo-inositol		chebi:16749		hmdb	HMDB09900;	;pmid	20671299;	;formula	C47H83O13P
chebi:111045				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		605.788	XIVCQDXGZVVHDO-KJMNMTOCSA-N	C31H47N3O7S	InChI=1S/C31H47N3O7S/c1-22-18-34(23(2)21-35)31(36)28-17-26(32-42(6,37)38)12-15-29(28)41-24(3)9-7-8-16-40-30(22)20-33(4)19-25-10-13-27(39-5)14-11-25/h10-15,17,22-24,30,32,35H,7-9,16,18-21H2,1-6H3/t22-,23-,24-,30+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-22488;	;formula	C31H47N3O7S
chebi:102905				LSM-14251		C32H39N5O5	573.684	InChI=1S/C32H39N5O5/c1-19-15-37(20(2)17-38)31(39)30-28(25-13-9-10-14-26(25)36(30)6)24-12-8-7-11-23(24)18-41-27(19)16-35(5)32(40)33-29-21(3)34-42-22(29)4/h7-14,19-20,27,38H,15-18H2,1-6H3,(H,33,40)/t19-,20+,27+/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@H](C)CO	WBCPGODJHKXDGU-ASHZAFPQSA-N		chebi:46867		lincs	LSM-14251;	;formula	C32H39N5O5
chebi:76600				2-(chloromethyl)pyridine hydrochloride		2-Chloromethylpyridine hydrochloride	2-Picolyl chloride hydrochloride	JPMRGPPMXHGKRO-UHFFFAOYSA-N	InChI=1S/C6H6ClN.ClH/c7-5-6-3-1-2-4-8-6;/h1-4H,5H2;1H	2-chloromethylpyridinium chloride	Cl.ClCc1ccccn1	2-(Chloromethyl)pyridine HCl	2-(chloromethyl)pyridinium chloride	164.03200	C6H7Cl2N	2-Pyridylmethylchloride hydrochloride	2-(chloromethyl)pyridine hydrochloride	Picolyl chloride hydrochloride				cas	6959-47-3;	;reaxys	3689155;	;formula	C6H7Cl2N
chebi:16851		chebi:11286	chebi:673		1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate		PtsIns-3,5-P2	[H][C@@](COC([*])=O)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OC([*])=O	1-Phosphatidyl-1D-myo-inositol 3,5-bisphosphate	C11H19O19P3R2	548.17840	PtsIns(3,5)P2	1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',5'-bisphosphate)	1-O-(3-sn-phosphatidyl)-1D-myo-inositol 3,5-bis(dihydrogen phosphate)		chebi:37328		kegg	C11556;	;formula	C11H19O19P3R2
chebi:128088				N'-(2-aminophenyl)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO	InChI=1S/C43H53N5O5/c1-30-26-48(31(2)29-49)43(52)25-35-24-36(45-41(50)16-8-5-9-17-42(51)46-38-15-11-10-14-37(38)44)22-23-39(35)53-40(30)28-47(3)27-32-18-20-34(21-19-32)33-12-6-4-7-13-33/h4,6-7,10-15,18-24,30-31,40,49H,5,8-9,16-17,25-29,44H2,1-3H3,(H,45,50)(H,46,51)/t30-,31+,40+/m0/s1	C43H53N5O5	VYCOOHAMPRTWAW-HYXMALDRSA-N	719.913				lincs	LSM-39644;	;formula	C43H53N5O5
chebi:114104				N-[[(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide		C26H33FN4O5S	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO	InChI=1S/C26H33FN4O5S/c1-18-15-31(19(2)17-32)26(33)23-13-20(7-6-12-29(3)4)14-28-25(23)36-24(18)16-30(5)37(34,35)22-10-8-21(27)9-11-22/h8-11,13-14,18-19,24,32H,12,15-17H2,1-5H3/t18-,19+,24-/m0/s1	OILDSAGBLQPBNF-GLDPYIMESA-N	532.630		chebi:35358		lincs	LSM-25536;	;formula	C26H33FN4O5S
chebi:104953				N-(2,6-diethylphenyl)-2,3-diphenyl-2-propenamide		MGCQYWNPOGORCE-UHFFFAOYSA-N	CCC1=C(C(=CC=C1)CC)NC(=O)C(=CC2=CC=CC=C2)C3=CC=CC=C3	355.473	InChI=1S/C25H25NO/c1-3-20-16-11-17-21(4-2)24(20)26-25(27)23(22-14-9-6-10-15-22)18-19-12-7-5-8-13-19/h5-18H,3-4H2,1-2H3,(H,26,27)	C25H25NO				lincs	LSM-16316;	;formula	C25H25NO
chebi:67999				(3S,9R,10R)-gensenoyne C		WNVDKDQMWFSCPI-GVDBMIGSSA-N	C17H24O3	276.37070	InChI=1S/C17H24O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h3-4,15-20H,1-2,5-7,10,13-14H2/t15-,16+,17+/m0/s1	O[C@H](CCCCCC=C)[C@H](O)CC#CC#C[C@@H](O)C=C		chebi:17135		pmid	21417387;	;formula	C17H24O3
chebi:94370				[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-(2-furanyl)methanone		C23H27N5O4	XBRXTUGRUXGBPX-UHFFFAOYSA-N	InChI=1S/C23H27N5O4/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26)	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(C4C3CCCC4)C(=O)C5=CC=CO5)N)OC	437.492				lincs	LSM-5039;	;formula	C23H27N5O4
chebi:61594				beta-D-galactosyl-N-(nonadecanoyl)sphingosine		FILWRDJIAHFRKS-QMXMISKISA-N	C43H83NO8	CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	InChI=1S/C43H83NO8/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-39(47)44-36(35-51-43-42(50)41(49)40(48)38(34-45)52-43)37(46)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h30,32,36-38,40-43,45-46,48-50H,3-29,31,33-35H2,1-2H3,(H,44,47)/b32-30+/t36-,37+,38+,40-,41-,42+,43+/m0/s1	742.12100	N-[(2S,3S,4E)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]nonadecanamide	1-O-beta-D-galactopyranosyl-N-(nonadecanoyl)sphingosine		chebi:18390		pmid	18671950;	;formula	C43H83NO8
chebi:119873				N-[(4-bromo-5-methyl-2-furanyl)methylideneamino]-2-(2-methyl-N-methylsulfonylanilino)acetamide		XYIQTYNJHFDTPY-UHFFFAOYSA-N	428.302	InChI=1S/C16H18BrN3O4S/c1-11-6-4-5-7-15(11)20(25(3,22)23)10-16(21)19-18-9-13-8-14(17)12(2)24-13/h4-9H,10H2,1-3H3,(H,19,21)	CC1=CC=CC=C1N(CC(=O)NN=CC2=CC(=C(O2)C)Br)S(=O)(=O)C	C16H18BrN3O4S		chebi:35358		lincs	LSM-31317;	;formula	C16H18BrN3O4S
chebi:3899				Cortolone		C21H34O5	C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@]2(O)[C@@H](O)CO	Cortolone	20alpha-Cortolone	InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12-,13-,14+,15+,17+,18-,19+,20+,21+/m1/s1	Cortolon	a-Cortolone	5a,17,20a,21-Tetrol-11-one	JXCOSKURGJMQSG-AZQJGLEESA-N	alpha-Cortolone	366.492	(1S,2S,5R,7R,10S,11S,14R,15S)-14-[(1S)-1,2-dihydroxyethyl]-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one				kegg	C05481;	;hmdb	HMDB03128;	;formula	C21H34O5;	;cas	516-42-7;	;pmid	16316194	7419663	11085621;	;metacyc	CORTOLONE
chebi:89475				1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene		VJFBUCVRMBYHAH-UHFFFAOYSA-N	1,5,7-trimethyl-1,2,3,4-tetrahydronaphthalene	174.283	InChI=1S/C13H18/c1-9-7-11(3)12-6-4-5-10(2)13(12)8-9/h7-8,10H,4-6H2,1-3H3	C13H18	C1=C(C=C2C(=C1C)CCCC2C)C				hmdb	HMDB59696;	;pmid	24023812;	;formula	C13H18
chebi:110266				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]methanesulfonamide		InChI=1S/C19H26N2O7S/c1-29(24,25)20-12-2-3-16-14(8-12)15-9-13(27-17(11-22)19(15)28-16)10-18(23)21-4-6-26-7-5-21/h2-3,8,13,15,17,19-20,22H,4-7,9-11H2,1H3/t13-,15-,17+,19+/m1/s1	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)N4CCOCC4	C19H26N2O7S	DXACVWBRXAONJE-OVLVRJBISA-N	426.486		chebi:35358		lincs	LSM-21715;	;formula	C19H26N2O7S
chebi:82143				Oxydisulfoton		InChI=1S/C8H19O3PS3/c1-4-10-12(13,11-5-2)14-7-8-15(9)6-3/h4-8H2,1-3H3	C8H19O3PS3	UPUGLJYNCXXUQV-UHFFFAOYSA-N	CCOP(=S)(OCC)SCCS(=O)CC	290.40300				cas	2497-07-6;	;kegg	C19009;	;formula	C8H19O3PS3
chebi:85190				1-(5Z,8Z,11Z,14Z,17Z)-docosapent-5,8,11,14,17-enoyl-2-stearoyl-sn-glycero-3-phospho-1D-myo-inositol		PI(22:5(5Z,8Z,11Z,14Z,17Z)/18:0)	913.16520	InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h9,11,15,17,20-21,24-25,29,31,41,44-49,52-56H,3-8,10,12-14,16,18-19,22-23,26-28,30,32-40H2,1-2H3,(H,57,58)/b11-9-,17-15-,21-20-,25-24-,31-29-/t41-,44-,45-,46+,47-,48-,49-/m1/s1	phosphatidylinositol(22:5(5Z,8Z,11Z,14Z,17Z)/18:0)	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	(2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(octadecanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-docosa-5,8,11,14,17-pentaenoate	LPEGIJYYJWGSNB-LPWAKWOTSA-N	C49H85O13P		chebi:16749		pmid	25642819;	;formula	C49H85O13P
chebi:48043				(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid		CNWPIIOQKZNXBB-WBYPBBSPSA-N	InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1	(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C(O)=O	(3alpha,5beta,7alpha,12alpha,25R)-3,7,12-trihydroxycholestan-26-oic acid	C27H46O5	450.65114		chebi:18402		beilstein	3224559;	;formula	C27H46O5
chebi:49154				1,5,5-trimethylcyclopentene		OHIIGLSGZTXTBM-UHFFFAOYSA-N	InChI=1S/C8H14/c1-7-5-4-6-8(7,2)3/h5H,4,6H2,1-3H3	110.19676	CC1=CCCC1(C)C	1,5,5-trimethylcyclopentene	isolaurolene	1,1,2-Trimethylcyclopenta-2-ene	C8H14				beilstein	2425375;	;cas	62184-83-2;	;reaxys	2425375;	;formula	C8H14
chebi:122750				N-[(4R,7S,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		InChI=1S/C25H37N3O6/c1-16-12-28(23(29)15-32-4)17(2)14-34-21-10-9-19(26-24(30)18-7-6-8-18)11-20(21)25(31)27(3)13-22(16)33-5/h9-11,16-18,22H,6-8,12-15H2,1-5H3,(H,26,30)/t16-,17+,22+/m0/s1	475.579	C25H37N3O6	WEZMNWQXUMSVMO-GSHUGGBRSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC		chebi:24995		lincs	LSM-34193;	;formula	C25H37N3O6
chebi:129954				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C30H36F3N5O5	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	603.634	SUHQAMSFJCSMJM-CUAXAMRHSA-N	InChI=1S/C30H36F3N5O5/c1-17-13-38(18(2)16-39)28(40)24-12-23(34-29(41)35-27-19(3)36-43-20(27)4)10-11-25(24)42-26(17)15-37(5)14-21-6-8-22(9-7-21)30(31,32)33/h6-12,17-18,26,39H,13-16H2,1-5H3,(H2,34,35,41)/t17-,18+,26+/m0/s1				lincs	LSM-41505;	;formula	C30H36F3N5O5
chebi:88408				2-(Methylenebutyl)-cyclopropane		(1R,2S)-1-cyclopropyl-2-ethylcyclopropane	110.197	InChI=1S/C8H14/c1-2-6-5-8(6)7-3-4-7/h6-8H,2-5H2,1H3/t6-,8+/m0/s1	VDKZAQZRSGYRSL-POYBYMJQSA-N	CC[C@]1(C[C@]1(C2CC2)[H])[H]	C8H14				hmdb	HMDB61899;	;pmid	24421258;	;formula	C8H14
chebi:59910				N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosaminium(1+)		383.37160	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-azaniumyl-2-deoxy-D-glucopyranose	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H]([NH3+])C(O)O[C@@H]1CO	N-monoacetylchitobiose(1+)	InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/p+1/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1	N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine	4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-azaniumyl-2-deoxy-D-glucopyranose	C14H27N2O10	BXVPZDGOKHWNAM-UEVOBBHASA-O				formula	C14H27N2O10
chebi:69327				(1S,5S,7R,8S,10R)-14-acetoxy-4-oxopseudoguai-11(13)-en-12,8-olide		306.35360	[(3aR,4aS,7aS,8R,9aS)-4a-methyl-3-methylidene-2,5-dioxododecahydroazuleno[6,5-b]furan-8-yl]methyl acetate	UGZPAZLOJSSVQY-WLZFUECHSA-N	InChI=1S/C17H22O5/c1-9-12-7-17(3)13(4-5-15(17)19)11(8-21-10(2)18)6-14(12)22-16(9)20/h11-14H,1,4-8H2,2-3H3/t11-,12+,13-,14-,17-/m0/s1	C17H22O5	CC(=O)OC[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1CCC2=O		chebi:76704	chebi:3992	chebi:37581	chebi:47622		reaxys	21902557;	;formula	C17H22O5;	;pmid	21894898
chebi:89968				PC(P-18:0/18:3(6Z,9Z,12Z))		GPCho(18:0/18:3)	Lecithin	PC(36:3)	PC(18:0/18:3n6)	PC(18:0/18:3w6)	C([C@@](CO/C=C\\CCCCCCCCCCCCCCCC)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(18:0/18:3)	Phosphatidylcholine(18:0/18:3)	Phosphatidylcholine(36:3)	GPCho(18:0/18:3n6)	GPCho(36:3)	PC aa C36:3	768.100	1-(1-Enyl-stearoyl)-2-g-linolenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:0/18:3n6)	1-(1-Enyl-stearoyl)-2-gamma-linolenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:0/18:3w6)	trimethyl(2-{[(2R)-3-[(1Z)-octadec-1-en-1-yloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)azanium	QQZAQKGMSREYHF-KDEBBMLKSA-N	C44H82NO7P	InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,36,39,43H,6-14,16,18-20,22,24-26,28,30-35,37-38,40-42H2,1-5H3/b17-15-,23-21-,29-27-,39-36-/t43-/m1/s1	GPCho(18:0/18:3w6)		chebi:36313		hmdb	HMDB11245;	;pmid	24023812;	;formula	C44H82NO7P
chebi:8364				prazosin		prazosina	2-[4-(2-furoyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine	IENZQIKPVFGBNW-UHFFFAOYSA-N	prazosin	1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)piperazine	prazosinum	prazosine	COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1	2-(4-(2-Furoyl)piperazin-1-yl)-4-amino-6,7-dimethoxyquinazoline	InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)	383.40110	C19H21N5O4		chebi:35618	chebi:29347		wikipedia	Prazosin;	;cas	19216-56-9;	;lincs	LSM-3079;	;kegg	C07368	D08411;	;hmdb	HMDB14600;	;formula	C19H21N5O4;	;drugbank	DB00457;	;beilstein	768345;	;patent	NL7206067	GB1156973	US3511836;	;reaxys	768345;	;pmid	20825390
chebi:59267		chebi:52983		4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp		1268.26730	RWPJZZSFXPRIME-JRGFUMMTSA-N	4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man-(1->2)-4,6-dideoxy-4-{[(2S)-2,4-dihydroxybutanoyl]amino}-alpha-D-Man	Vibrio Cholerae O1, serotype Ogawa pentasaccharide	CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O	C51H89N5O31	InChI=1S/C51H89N5O31/c1-17-27(52-42(72)22(62)7-12-57)32(67)37(47(77)79-17)84-49-39(34(69)29(19(3)81-49)54-44(74)24(64)9-14-59)86-51-41(36(71)31(21(5)83-51)56-46(76)26(66)11-16-61)87-50-40(35(70)30(20(4)82-50)55-45(75)25(65)10-15-60)85-48-38(78-6)33(68)28(18(2)80-48)53-43(73)23(63)8-13-58/h17-41,47-51,57-71,77H,7-16H2,1-6H3,(H,52,72)(H,53,73)(H,54,74)(H,55,75)(H,56,76)/t17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,47+,48-,49-,50-,51-/m1/s1	4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranose	4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranose				pmid	16098493;	;formula	C51H89N5O31
chebi:119979				1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-methylphenyl)-4-piperidinecarboxamide		383.466	BXCIIPOBOKAOGF-UHFFFAOYSA-N	CC1=CC=CC=C1NC(=O)C2CCN(CC2)C3=NS(=O)(=O)C4=CC=CC=C43	InChI=1S/C20H21N3O3S/c1-14-6-2-4-8-17(14)21-20(24)15-10-12-23(13-11-15)19-16-7-3-5-9-18(16)27(25,26)22-19/h2-9,15H,10-13H2,1H3,(H,21,24)	C20H21N3O3S				lincs	LSM-31422;	;formula	C20H21N3O3S
chebi:81225				Epomediol		JSNQSLSBBZFGBM-UHFFFAOYSA-N	CC1(C)OC2(C)C(O)CC1CC2O	2,6-Dihydroxycineol	186.24810	InChI=1S/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3	C10H18O3				cas	56084-15-2;	;kegg	C17620;	;formula	C10H18O3
chebi:82033				propamocarb		WZZLDXDUQPOXNW-UHFFFAOYSA-N	propyl N-[3-(dimethylamino)propyl]carbamate	propamocarbe	InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)	CCCOC(=O)NCCCN(C)C	188.26730	Propyl (3-(dimethylamino)propyl)carbamate	propyl [3-(dimethylamino)propyl]carbamate	C9H20N2O2	propyl 3-(dimethylamino)propylcarbamate		chebi:23003	chebi:87061		wikipedia	Propamocarb;	;pesticides	propamocarb;	;kegg	C18885;	;formula	C9H20N2O2;	;cas	24579-73-5;	;patent	BE708057	US3649674	EP1254894;	;pmid	22699710	14985943	24791956	15204535;	;reaxys	2080745
chebi:65814				durhamycin A		GKQPKEYSNFSHDQ-JVYPXMHJSA-N	1-C-[(2R*,3R*)-6-(butan-2-yl)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[2,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-4-O-acetyl-2,6-dideoxy-beta-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-5-deoxy-1-O-methylpent-2-ulose	InChI=1S/C62H92O28/c1-12-22(2)47-36(85-43-18-37(53(70)26(6)80-43)86-41-16-34(65)51(68)24(4)78-41)15-32-13-31-14-33(61(77-11)59(76)50(67)23(3)63)62(58(75)49(31)57(74)48(32)56(47)73)90-46-20-39(55(72)28(8)82-46)88-45-21-40(60(29(9)83-45)84-30(10)64)89-44-19-38(54(71)27(7)81-44)87-42-17-35(66)52(69)25(5)79-42/h13,15,22-29,33-35,37-46,50-55,60-63,65-74H,12,14,16-21H2,1-11H3/t22?,23?,24-,25-,26-,27-,28-,29-,33-,34-,35-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,50?,51-,52-,53-,54-,55-,60+,61?,62-/m1/s1	1285.37710	C62H92O28	[H][C@@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C(C)CC)c(O)c3c(O)c2C(=O)[C@]1([H])O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)[C@@H](OC(C)=O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(OC)C(=O)C(O)C(C)O		chebi:47622		reaxys	9250588;	;formula	C62H92O28;	;pmid	12762675	12193009
chebi:69080				methyl linoleate		CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC	Methyl 9-cis,12-cis-octadecadienoate	InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-	WTTJVINHCBCLGX-NQLNTKRDSA-N	methyl (9Z,12Z)-octadeca-9,12-dienoate	294.47210	C19H34O2	1-O-methyl (9Z,12Z)-octadecadienoate	linoleic acid methyl ester		chebi:4986		cas	112-63-0;	;reaxys	1727614;	;formula	C19H34O2;	;pmid	22148193
chebi:8452		chebi:45272	chebi:44910		3,6-diaminoacridine		InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2	Proflavin	proflavinum	2,8-Diaminoacridine	Nc1ccc2cc3ccc(N)cc3nc2c1	proflavina	C13H11N3	proflavine	209.24650	acridine-3,6-diamine	3,6-acridinediamine	WDVSHHCDHLJJJR-UHFFFAOYSA-N				wikipedia	Proflavine;	;cas	92-62-6;	;pdbechem	PRL;	;kegg	C11181;	;formula	C13H11N3;	;beilstein	166050;	;drugbank	DB01123;	;pmid	11960666	22555876	6987510	20178341	7009393	2242050	22978751	8579793	21435875;	;reaxys	166050
chebi:66610				nalanthalide		RVADBFKZGNOVDI-PELMAWFUSA-N	484.66740	3-[[(1R,4aR,5S,6S,8aR)-6-(acetyloxy)decahydro-5,8a-dimethyl-2-methylene-5-(4-methyl-3-pentenyl)-1-naphthalenyl]methyl]-2-methoxy-5,6-dimethyl-4H-pyran-4-one	C30H44O5	InChI=1S/C30H44O5/c1-18(2)11-10-15-30(8)25-13-12-19(3)24(29(25,7)16-14-26(30)35-22(6)31)17-23-27(32)20(4)21(5)34-28(23)33-9/h11,24-26H,3,10,12-17H2,1-2,4-9H3/t24-,25-,26+,29-,30+/m1/s1	(1S,2S,4aR,5R,8aR)-5-[(2-methoxy-5,6-dimethyl-4-oxo-4H-pyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)decahydronaphthalen-2-yl acetate	(-)-nalanthalide	[H][C@@]12CCC(=C)[C@@H](Cc3c(OC)oc(C)c(C)c3=O)[C@@]1(C)CC[C@H](OC(C)=O)[C@@]2(C)CCC=C(C)C		chebi:47622	chebi:47985	chebi:131906		reaxys	6162225;	;formula	C30H44O5
chebi:86276				1-tetradecanoyl-2-decanoyl-sn-glycero-3-phosphocholine		CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC	QGFRSAVKJVFKHX-SSEXGKCCSA-N	C32H64NO8P	InChI=1S/C32H64NO8P/c1-6-8-10-12-14-15-16-17-19-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-18-13-11-9-7-2/h30H,6-29H2,1-5H3/t30-/m1/s1	621.82620	(2R)-2-(decanoyloxy)-3-(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:87658	chebi:85564	chebi:87691		formula	C32H64NO8P
chebi:81798				Cyflumetofen		C24H24F3NO4	AWSZRJQNBMEZOI-UHFFFAOYSA-N	InChI=1S/C24H24F3NO4/c1-22(2,3)16-9-11-17(12-10-16)23(15-28,21(30)32-14-13-31-4)20(29)18-7-5-6-8-19(18)24(25,26)27/h5-12H,13-14H2,1-4H3	COCCOC(=O)C(C#N)(C(=O)c1ccccc1C(F)(F)F)c1ccc(cc1)C(C)(C)C	447.44690				cas	400882-07-7;	;kegg	C18517;	;formula	C24H24F3NO4
chebi:52279				tetraphenylporphyrin		InChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,45,48H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-	c1ccc(cc1)-c1c2ccc(n2)c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2ccc(n2)c(-c2ccccc2)c2ccc1[nH]2	YNHJECZULSZAQK-LWQDQPMZSA-N	5,10,15,20-tetraphenylporphyrin	meso-Tetraphenylporphine	TPP	C44H30N4	614.73580				cas	917-23-7;	;beilstein	379542;	;formula	C44H30N4
chebi:102867				1-[(2R,3R)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea		C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC	InChI=1S/C23H31ClFN3O5S/c1-16(13-28(17(2)15-29)23(30)26-21-8-6-5-7-20(21)25)22(33-4)14-27(3)34(31,32)19-11-9-18(24)10-12-19/h5-12,16-17,22,29H,13-15H2,1-4H3,(H,26,30)/t16-,17-,22+/m1/s1	PIYRLUCWZXVSBU-YVHKJVDXSA-N	C23H31ClFN3O5S	516.028		chebi:35358		lincs	LSM-14213;	;formula	C23H31ClFN3O5S
chebi:110966				1-[[(3R,9R,10S)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	InChI=1S/C33H55N5O6/c1-22(2)34-33(42)37(6)20-30-23(3)19-38(24(4)21-39)31(40)28-18-27(36-32(41)35-26-13-8-7-9-14-26)15-16-29(28)44-25(5)12-10-11-17-43-30/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,34,42)(H2,35,36,41)/t23-,24+,25+,30-/m0/s1	RSKGZFLSRBPJST-RPQPUBLWSA-N	C33H55N5O6	617.821		chebi:24995		lincs	LSM-22410;	;formula	C33H55N5O6
chebi:117334				N-[(1R,3S,4aS,9aR)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C27H30N2O7/c30-13-24-27-20(19-9-17(4-6-21(19)36-27)29-26(32)8-15-1-2-15)10-18(35-24)11-25(31)28-12-16-3-5-22-23(7-16)34-14-33-22/h3-7,9,15,18,20,24,27,30H,1-2,8,10-14H2,(H,28,31)(H,29,32)/t18-,20-,24+,27+/m0/s1	LBWAYGFZRYCTOK-RVEVFCQESA-N	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	494.537	C27H30N2O7				lincs	LSM-28783;	;formula	C27H30N2O7
chebi:63862				3'-N-debenzoyltaxol		C40H47NO13	(2alpha,5beta,7beta,10beta,13alpha)-4,10-bis(acetyloxy)-13-{[(2R,3S)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate	13-O-3-Phenylisoserinoyl baccatin III	3'-debenzoylpaclitaxel	N-debenzoyltaxol	749.80010	DLACRDONFBNRSP-KWIOUIIFSA-N	13-O-3-phenylisoserinoyl baccatin III	3'-N-debenzoylpaclitaxel	N-debenzoylpaclitaxel	InChI=1S/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1	[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](N)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C		chebi:47622		kegg	C16524;	;formula	C40H47NO13;	;cas	133524-70-6;	;metacyc	CPD-9203;	;reaxys	4287446;	;pmid	12089320	16137660	18621016
chebi:110429				N-[(1R,3R,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-methoxyacetamide		COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)N4CCC5=CC=CC=C5C4	C26H30N2O6	HQMAMEQBJJAPDJ-INZVZTLUSA-N	466.527	InChI=1S/C26H30N2O6/c1-32-15-24(30)27-18-6-7-22-20(10-18)21-11-19(33-23(14-29)26(21)34-22)12-25(31)28-9-8-16-4-2-3-5-17(16)13-28/h2-7,10,19,21,23,26,29H,8-9,11-15H2,1H3,(H,27,30)/t19-,21-,23-,26+/m1/s1				lincs	LSM-21876;	;formula	C26H30N2O6
chebi:26008				phenylpyruvate		phenylpyruvates		chebi:35757		
chebi:132151				beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-D-GlcpNAc(1-)		O1[C@@H]([C@H]([C@@H]([C@H](C1O)NC(C)=O)O[C@H]2[C@@H]([C@H](C=C(O2)C([O-])=O)O)O)O)CO	InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-1/t5-,7+,8+,9+,10+,11+,13?,14-/m0/s1	378.309	C14H20NO11	3-(4-deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine	4-deoxy-beta-D-gluc-4-enuronosyl-(1->3)-N-acetyl-D-glucosamine	DLGJWSVWTWEWBJ-ZDLRKIOHSA-M	beta-D-4-deoxy-Delta(4)-GlcA-(1->3)-D-GlcNAc(1-)	3-(4-deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine(1-)	2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-D-glucopyranose		chebi:63551	chebi:35757		metacyc	CPD-13473;	;formula	C14H20NO11
chebi:102870				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C22H34F3N3O5S	509.585	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C	InChI=1S/C22H34F3N3O5S/c1-6-34(30,31)26-17-7-8-19-18(11-17)21(29)27(4)13-20(32-5)15(2)12-28(16(3)14-33-19)10-9-22(23,24)25/h7-8,11,15-16,20,26H,6,9-10,12-14H2,1-5H3/t15-,16-,20-/m0/s1	QTXSGNVPDCTZEW-FTRWYGJKSA-N		chebi:24995		lincs	LSM-14216;	;formula	C22H34F3N3O5S
chebi:73647				Pro-Pro-Pro		309.36080	OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1	InChI=1S/C15H23N3O4/c19-13(10-4-1-7-16-10)17-8-2-5-11(17)14(20)18-9-3-6-12(18)15(21)22/h10-12,16H,1-9H2,(H,21,22)/t10-,11-,12-/m0/s1	SBVPYBFMIGDIDX-SRVKXCTJSA-N	PPP	P-P-P	L-Pro-L-Pro-L-Pro	C15H23N3O4	L-prolyl-L-prolyl-L-proline		chebi:47923		reaxys	6532215;	;formula	C15H23N3O4
chebi:28795		chebi:20204	chebi:20205		m-toluate		3-methylbenzoate	beta-bethylbenzoate	m-Methylbenzoate	135.14050	C8H7O2	3-toluate	InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1	GPSDUZXPYCFOSQ-UHFFFAOYSA-M	Cc1cccc(c1)C([O-])=O		chebi:27021		beilstein	3904551;	;um-bbd_compid	c0243;	;kegg	C07211;	;metacyc	CPD-8775;	;formula	C8H7O2
chebi:87000				1-acyl-2-[(7Z)-hexadec-7-enoyl]-glycerolipid		a 1-acyl-2-[(7Z)-hexadecenoyl]-glycerolipid	[C@@H](OC(CCCCC/C=C\\CCCCCCCC)=O)(COC(=O)*)CO*	354.482	C20H34O5R2		chebi:33308		formula	C20H34O5R2
chebi:28192		chebi:19547	chebi:1072		2-demethylmenaquinone		2-demethylmenaquinones	a 2-demethylmenaquinone	C10H6O2(C5H8)n	2-Demethylmenaquinone		chebi:25481	chebi:25830		kegg	C05818;	;formula	C10H6O2(C5H8)n
chebi:31542				epidihydrocholesterin		Epicholestanol	(3-alpha,5-alpha)-Cholestan-3-ol	[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@H](O)C2	5alpha-Cholestan-3alpha-ol	epi-Cholestanol	QYIXCDOBOSTCEI-FBVYSKEZSA-N	Epidehydrocholesterin	InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-/m1/s1	5alpha-cholestan-3alpha-ol	Presteron	C27H48O	388.66940	3alpha-Hydroxy-5alpha-cholestane	Epidihydrocholesterin		chebi:35515	chebi:35347		cas	516-95-0;	;kegg	D01527	C12978;	;hmdb	HMDB00908;	;formula	C27H48O;	;lipid_maps_instance	LMST01010098;	;beilstein	2055666;	;pmid	10901139	4381999;	;reaxys	2055666
chebi:35215				apratoxin B		ZSYPDXOLYNZQGO-RNTANXHRSA-N	InChI=1S/C44H67N5O8S/c1-12-26(3)37-42(54)49-19-13-14-34(49)43(55)57-36(44(7,8)9)21-25(2)20-35(50)28(5)40-45-31(24-58-40)22-27(4)38(51)46-33(23-30-15-17-32(56-11)18-16-30)41(53)48(10)29(6)39(52)47-37/h15-18,22,25-26,28-29,31,33-37,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)(H,47,52)/b27-22+/t25-,26-,28-,29-,31-,33-,34-,35-,36-,37-/m0/s1	826.09768	[H]N1[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\\C=C(C)\\C(=O)N([H])[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C1=O)C(C)(C)C	7'''.1,4-anhydro(N-{3-[2-(3,7-dihydroxy-5,8,8-trimethylnonan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-2-methylpropenoyl}-O-methyl-L-tyrosyl-N-methyl-L-alanyl-L-isoleucyl-L-proline)	apratoxin B	C44H67N5O8S	(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-(4-methoxybenzyl)-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0(10,14)]triaconta-1(30),25-diene-9,15,18,21,24-pentone	N-((2E)-3-((4S)-2-((1S,2S,4S,6S)-2,6-dihydroxy-1,4,7,7-tetramethyloctyl)-4,5-dihydro-4-thiazolyl)-2-methyl-1-oxo-2-propenyl)-O-methyl-L-tyrosyl-N-methyl-L-alanyl-L-isoleucyl-L-proline (4-16)-lactone		chebi:35214		beilstein	9181280;	;cas	444885-29-4;	;formula	C44H67N5O8S
chebi:105194				acetic acid [2-(2-methylphenyl)-4-oxo-3,1-benzoxazin-7-yl] ester		InChI=1S/C17H13NO4/c1-10-5-3-4-6-13(10)16-18-15-9-12(21-11(2)19)7-8-14(15)17(20)22-16/h3-9H,1-2H3	QEWGXGMQJNXGMV-UHFFFAOYSA-N	295.290	C17H13NO4	CC1=CC=CC=C1C2=NC3=C(C=CC(=C3)OC(=O)C)C(=O)O2				lincs	LSM-16557;	;formula	C17H13NO4
chebi:80081				Dihydroalbocycline		C18H30O4	310.42840	InChI=1S/C18H30O4/c1-13-7-6-8-14(2)16(21-5)9-11-18(4,20)12-10-17(19)22-15(13)3/h8-9,11,13,15-16,20H,6-7,10,12H2,1-5H3/b11-9+,14-8+/t13-,15+,16-,18+/m0/s1	XIHUXEHAQPSMTF-SIMDOIPESA-N	CO[C@H]1\\C=C\\[C@@](C)(O)CCC(=O)O[C@H](C)[C@@H](C)CC\\C=C1/C		chebi:25106		cas	67003-69-4;	;kegg	C15753;	;knapsack	C00016029;	;formula	C18H30O4
chebi:26404				puromycins		puromycins		chebi:22260		formula	
chebi:94044				N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-2-(2-nitrophenoxy)acetamide		402.404	CC1=C(C=C(C=C1)C2=NC3=CC=CC=C3N2)NC(=O)COC4=CC=CC=C4[N+](=O)[O-]	ZPHJORCZYCTRAW-UHFFFAOYSA-N	C22H18N4O4	InChI=1S/C22H18N4O4/c1-14-10-11-15(22-24-16-6-2-3-7-17(16)25-22)12-18(14)23-21(27)13-30-20-9-5-4-8-19(20)26(28)29/h2-12H,13H2,1H3,(H,23,27)(H,24,25)				lincs	LSM-4642;	;formula	C22H18N4O4
chebi:32399				12-crown-4		InChI=1S/C8H16O4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2	C8H16O4	12-crown-4 ether	1,4,7,10-tetraoxacyclododecane	XQQZRZQVBFHBHL-UHFFFAOYSA-N	176.21024	ethylene oxide cyclic tetramer	EOCT	C1COCCOCCOCCO1		chebi:37408		wikipedia	12-Crown-4;	;beilstein	1363064;	;gmelin	3287;	;formula	C8H16O4;	;cas	294-93-9;	;pmid	24281552;	;reaxys	1363064
chebi:73411				Asn-Leu-Phe-Asp		CC(C)C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O	L-Asn-L-Leu-L-Phe-L-Asp	L-asparaginyl-L-leucyl-L-phenylalanyl-L-aspartic acid	NLFD	C23H33N5O8	MHBUWPFQNPJTAS-QAETUUGQSA-N	507.53680	InChI=1S/C23H33N5O8/c1-12(2)8-15(26-20(32)14(24)10-18(25)29)21(33)27-16(9-13-6-4-3-5-7-13)22(34)28-17(23(35)36)11-19(30)31/h3-7,12,14-17H,8-11,24H2,1-2H3,(H2,25,29)(H,26,32)(H,27,33)(H,28,34)(H,30,31)(H,35,36)/t14-,15-,16-,17-/m0/s1	N-L-F-D		chebi:48030		formula	C23H33N5O8
chebi:10096				Z-Gly-Pro		Z-Gly-Pro	InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20)/t12-/m0/s1	Z-Gly-Pro-OH	306.314	C15H18N2O5	ZTUKZKYDJMGJDC-LBPRGKRZSA-N	OC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1		chebi:16670		cas	1160-54-9;	;kegg	C01632;	;formula	C15H18N2O5
chebi:100184				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CN=CC=C4	DILHJWACXDWAEF-RHGYRFJNSA-N	C27H34N4O5	InChI=1S/C27H34N4O5/c1-17-14-31(26(33)20-6-5-11-28-13-20)18(2)16-36-23-10-9-21(29-25(32)19-7-8-19)12-22(23)27(34)30(3)15-24(17)35-4/h5-6,9-13,17-19,24H,7-8,14-16H2,1-4H3,(H,29,32)/t17-,18+,24-/m0/s1	494.584		chebi:24995		lincs	LSM-11561;	;formula	C27H34N4O5
chebi:85152				(9E)-12-hydroxyoctadec-9-enoate		12-hydroxyelaidate	WBHHMMIMDMUBKC-FMIVXFBMSA-M	C18H33O3	(9E)-12-hydroxyoctadec-9-enoate	12-hydroxy-(9E)-octadecenoate	CCCCCCC(O)C\\C=C\\CCCCCCCC([O-])=O	297.45340	InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/p-1/b12-9+		chebi:131870	chebi:57560		pmid	12574510;	;formula	C18H33O3
chebi:76865				alpha-D-Manp-(1->2)-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpO[CH2]3NH2		3-aminopropyl O-(alpha-D-mannopyranosyl)-(1->2)-O-(beta-D-mannopyranosyl)-(1->3)-O-(beta-D-mannopyranosyl)-(1->3)-O-(alpha-L-rhamnopyranosyl)-(1->3)-beta-D-glucopyranoside	alpha-D-Man-(1->2)-beta-D-Man-(1->3)-beta-D-Man-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcO[CH2]3NH2	3-aminopropyl alpha-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranoside	3-aminopropyl alpha-D-mannosyl-(1->2)-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamosyl-(1->3)-beta-D-glucoside	869.81330	C33H59NO25	HOKPUYGYTDOTBK-ZCRMEAINSA-N	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCCCN)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O	InChI=1S/C33H59NO25/c1-9-14(39)25(23(48)31(51-9)57-26-17(42)12(7-37)52-29(22(26)47)50-4-2-3-34)56-32-24(49)27(18(43)13(8-38)54-32)58-33-28(20(45)16(41)11(6-36)55-33)59-30-21(46)19(44)15(40)10(5-35)53-30/h9-33,35-49H,2-8,34H2,1H3/t9-,10+,11+,12+,13+,14-,15+,16+,17+,18+,19-,20-,21-,22+,23+,24-,25+,26-,27-,28-,29+,30+,31-,32-,33-/m0/s1				pmid	24248772;	;formula	C33H59NO25
chebi:109167				3-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione		InChI=1S/C15H19N3S2/c1-3-7-18-14(16-17-15(18)19)13-9-11-8-10(4-2)5-6-12(11)20-13/h3,9-10H,1,4-8H2,2H3,(H,17,19)	DPLPWLUXCYLNCG-UHFFFAOYSA-N	C15H19N3S2	305.464	CCC1CCC2=C(C1)C=C(S2)C3=NNC(=S)N3CC=C				lincs	LSM-20564;	;formula	C15H19N3S2
chebi:126245				1,3-benzodioxol-5-yl-[(8R,9S,10R)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		C[C@@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O	InChI=1S/C27H30N2O5/c1-18(31)4-5-19-6-8-20(9-7-19)26-22-15-28(12-2-3-13-29(22)23(26)16-30)27(32)21-10-11-24-25(14-21)34-17-33-24/h6-11,14,18,22-23,26,30-31H,2-3,12-13,15-17H2,1H3/t18-,22-,23-,26-/m0/s1	C27H30N2O5	462.539	UELXIDKHDZHDNE-NPZLAWLJSA-N				lincs	LSM-37811;	;formula	C27H30N2O5
chebi:124126				4,4,4-trifluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		MUYWDFMIMRJRFU-KHYOSLBOSA-N	InChI=1S/C22H32F3N3O6S/c1-14-11-28(15(2)13-29)21(31)10-16-9-17(26-20(30)7-8-22(23,24)25)5-6-18(16)34-19(14)12-27(3)35(4,32)33/h5-6,9,14-15,19,29H,7-8,10-13H2,1-4H3,(H,26,30)/t14-,15+,19-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	C22H32F3N3O6S	523.568				lincs	LSM-35568;	;formula	C22H32F3N3O6S
chebi:120070				LSM-31513		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NCC4=CC=C(C=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C35H42N4O5/c1-23-19-39(24(2)21-40)34(41)33-32(29-12-8-9-13-30(29)38(33)4)28-11-7-6-10-26(28)22-44-31(23)20-37(3)35(42)36-18-25-14-16-27(43-5)17-15-25/h6-17,23-24,31,40H,18-22H2,1-5H3,(H,36,42)/t23-,24+,31-/m0/s1	C35H42N4O5	GHOSBDATJBJZOG-JLELKNTQSA-N	598.733		chebi:46867		lincs	LSM-31513;	;formula	C35H42N4O5
chebi:82847				N-hexacosenoylsphingosine		N-hexacosenoylsphing-4-enine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC([*])=O	C26:1-ceramide	676.1506	hexacosenoyl ceramide	C44H85NO3		chebi:52639		formula	C44H85NO3
chebi:49191		chebi:58789		momilactone A		MPHXYQVSOFGNEN-JGHPTVLTSA-N	3-oxo-9beta-pimara-7,15-dien-19,6beta-olide	InChI=1S/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3/t13-,14-,16-,18-,19-,20+/m1/s1	Momilacton A	314.41864	C20H26O3	6beta,18-epoxy-9beta-pimara-7,15-diene-3,18-dione	[H][C@@]12OC(=O)[C@@]3(C)C(=O)CC[C@](C)([C@]4([H])CC[C@](C)(CC4=C1)C=C)[C@@]23[H]		chebi:49193		cas	51415-07-7;	;beilstein	1689564;	;kegg	C18015;	;formula	C20H26O3
chebi:33144				hydrogenchromate		hydrogen chromate	hydrogen(tetraoxidochromate)(1-)	hydroxidodioxidochromate(1-)	[H]O[Cr]([O-])(=O)=O	CrHO4	[CrO3(OH)](-)	HCrO4(-)	InChI=1S/Cr.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1	SNQOSLDJBAESSM-UHFFFAOYSA-M	117.00164				gmelin	81997;	;formula	CrHO4
chebi:111350				2-[(2-ethoxy-2-oxoethyl)thio]-1-benzimidazolecarboxylic acid ethyl ester		InChI=1S/C14H16N2O4S/c1-3-19-12(17)9-21-13-15-10-7-5-6-8-11(10)16(13)14(18)20-4-2/h5-8H,3-4,9H2,1-2H3	308.354	QFHWKOBKNPQMBR-UHFFFAOYSA-N	CCOC(=O)CSC1=NC2=CC=CC=C2N1C(=O)OCC	C14H16N2O4S				lincs	LSM-22806;	;formula	C14H16N2O4S
chebi:8655				Pyrantel pamoate		594.679	AQXXZDYPVDOQEE-MXDQRGINSA-N	CN1CCCN=C1\\C=C\\c1cccs1.OC(=O)c1cc2ccccc2c(Cc2c(O)c(cc3ccccc23)C(O)=O)c1O	InChI=1S/C23H16O6.C11H14N2S/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-6,9H,3,7-8H2,1H3/b;6-5+	C23H16O6.C11H14N2S	Pyrantel pamoate	Antiminth				cas	22204-24-6;	;kegg	C07389	D00486;	;formula	C23H16O6.C11H14N2S
chebi:110032				1-[[(2S,3S)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	548.555	C27H31F3N4O5	InChI=1S/C27H31F3N4O5/c1-16-13-34(17(2)15-35)25(37)22-11-19(6-5-18(3)36)12-31-24(22)39-23(16)14-33(4)26(38)32-21-9-7-20(8-10-21)27(28,29)30/h7-12,16-18,23,35-36H,13-15H2,1-4H3,(H,32,38)/t16-,17-,18-,23+/m0/s1	JSXDBGGCWARADO-DWKCODDLSA-N				lincs	LSM-21459;	;formula	C27H31F3N4O5
chebi:101889				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-oxanyl(oxo)methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		COC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4CCOCC4	InChI=1S/C21H27NO7/c1-26-19(24)10-14-9-16-15-8-13(22-21(25)12-4-6-27-7-5-12)2-3-17(15)29-20(16)18(11-23)28-14/h2-3,8,12,14,16,18,20,23H,4-7,9-11H2,1H3,(H,22,25)/t14-,16+,18-,20-/m0/s1	405.442	CYYYAXPAVULRAL-HUOQQOJOSA-N	C21H27NO7				lincs	LSM-13250;	;formula	C21H27NO7
chebi:116469				N-[3-[4-(3-chlorophenyl)-1-piperazinyl]-1,4-dioxo-2-naphthalenyl]-2-thiophenesulfonamide		C1CN(CCN1C2=CC(=CC=C2)Cl)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=CS5	C24H20ClN3O4S2	HQNIQZQMKGFDMV-UHFFFAOYSA-N	514.019	InChI=1S/C24H20ClN3O4S2/c25-16-5-3-6-17(15-16)27-10-12-28(13-11-27)22-21(26-34(31,32)20-9-4-14-33-20)23(29)18-7-1-2-8-19(18)24(22)30/h1-9,14-15,26H,10-13H2				lincs	LSM-27923;	;formula	C24H20ClN3O4S2
chebi:34921				phthalocyanine		InChI=1S/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40)	Pigment blue 16	29H,31H-Phthalocyanine	Phthalozyanin	C32H18N8	514.53924	Phthalocyanine	Phthalocyanin	IEQIEDJGQAUEQZ-UHFFFAOYSA-N	phthalocyanine	c1ccc2c3nc(nc4[nH]c(nc5nc(nc6[nH]c(n3)c3ccccc63)c3ccccc53)c3ccccc43)c2c1	ftalocianina				wikipedia	Phthalocyanine;	;beilstein	378323;	;kegg	C14077;	;formula	C32H18N8;	;gmelin	100183;	;cas	574-93-6;	;reaxys	378323
chebi:103292				LSM-14636		440.560	CC=CC1=CC=C2[C@@H]3[C@H](CN2C1=O)[C@H]([C@@H](N3CC4=NC=CS4)C(=O)NCC5CC5)CO	C23H28N4O3S	LDJBNXGTZHCRNA-SGLNWRHMSA-N	InChI=1S/C23H28N4O3S/c1-2-3-15-6-7-18-20-16(11-26(18)23(15)30)17(13-28)21(22(29)25-10-14-4-5-14)27(20)12-19-24-8-9-31-19/h2-3,6-9,14,16-17,20-21,28H,4-5,10-13H2,1H3,(H,25,29)/t16-,17-,20+,21-/m1/s1		chebi:22475		lincs	LSM-14636;	;formula	C23H28N4O3S
chebi:23410				cumate		cumate	cumates		chebi:22718		formula	
chebi:116400				2-[[[2-(1,3-benzoxazol-2-ylthio)-1-oxoethyl]hydrazinylidene]methyl]benzoic acid		InChI=1S/C17H13N3O4S/c21-15(10-25-17-19-13-7-3-4-8-14(13)24-17)20-18-9-11-5-1-2-6-12(11)16(22)23/h1-9H,10H2,(H,20,21)(H,22,23)	355.370	UMWJDVHPIOIAPB-UHFFFAOYSA-N	C17H13N3O4S	C1=CC=C(C(=C1)C=NNC(=O)CSC2=NC3=CC=CC=C3O2)C(=O)O				lincs	LSM-27854;	;formula	C17H13N3O4S
chebi:50737				3-carbamoylbenzoic acid		165.14612	3-carbamoylbenzoic acid	NC(=O)c1cccc(c1)C(O)=O	FVUKYCZRWSQGAS-UHFFFAOYSA-N	InChI=1S/C8H7NO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)	C8H7NO3	3-(Aminocarbonyl)benzoic acid		chebi:50735		cas	4481-28-1;	;beilstein	2045545;	;formula	C8H7NO3
chebi:122727				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		C28H40N4O4S	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4	528.709	InChI=1S/C28H40N4O4S/c1-19-15-32(17-26-29-12-13-37-26)20(2)18-36-24-11-10-22(30-27(33)21-8-6-5-7-9-21)14-23(24)28(34)31(3)16-25(19)35-4/h10-14,19-21,25H,5-9,15-18H2,1-4H3,(H,30,33)/t19-,20+,25+/m0/s1	BRQCDNWRPXIVHI-WZOHSFFVSA-N		chebi:24995		lincs	LSM-34170;	;formula	C28H40N4O4S
chebi:80762				Succinic aldehyde		C4H6O2	PCSMJKASWLYICJ-UHFFFAOYSA-N	InChI=1S/C4H6O2/c5-3-1-2-4-6/h3-4H,1-2H2	86.08920	Succindialdehyde	O=CCCC=O		chebi:17478		cas	638-37-9;	;kegg	C16835;	;formula	C4H6O2
chebi:73885				N-(octadecanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine		632.89520	2-aminoethyl (2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)tetradec-4-en-1-yl hydrogen phosphate	PE-Cer d14:1(4E)/18:0	InChI=1S/C34H69N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-34(38)36-32(31-42-43(39,40)41-30-29-35)33(37)27-25-23-21-19-12-10-8-6-4-2/h25,27,32-33,37H,3-24,26,28-31,35H2,1-2H3,(H,36,38)(H,39,40)/b27-25+/t32-,33+/m0/s1	PE-Cer(d14:1(4E)/18:0)	phosphatidylethanolamine-ceramide(d14:1(4E)/18:0)	YOKFAHUWCRJFNC-DMVJVELGSA-N	C34H69N2O6P	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\\C=C\\CCCCCCCCC		chebi:73884		formula	C34H69N2O6P;	;lipid_maps_instance	LMSP03020001
chebi:88788				DG(14:0/22:2(13Z,16Z)/0:0)		Diacylglycerol	Diglyceride	Diacylglycerol(14:0/22:2)	1-Myristoyl-2-docosadienoyl-sn-glycerol	DAG(14:0/22:2n6)	620.987	C39H72O5	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	Diacylglycerol(36:2)	DG(36:2)	Diacylglycerol(14:0/22:2w6)	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl (13Z,16Z)-docosa-13,16-dienoate	IOYSFCVWNHOMJU-KAOSVWFWSA-N	InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h11,13,16-17,37,40H,3-10,12,14-15,18-36H2,1-2H3/b13-11-,17-16-/t37-/m0/s1	Diacylglycerol(14:0/22:2n6)	DAG(36:2)	DG(14:0/22:2w6)	DAG(14:0/22:2)	DG(14:0/22:2n6)	DG(14:0/22:2)	DAG(14:0/22:2w6)		chebi:18035		hmdb	HMDB07030;	;pmid	20671299;	;formula	C39H72O5
chebi:126507				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		OANCONKVZGQSHB-SQQWPVGBSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4	C35H46N4O5	602.765	InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27+,33+/m0/s1		chebi:24995		lincs	LSM-38071;	;formula	C35H46N4O5
chebi:83350				protochlorophyllide(2-)		InChI=1S/C35H33N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;	C35H30MgN4O5	610.94300	SSIKFLKOTZKJAG-UAVVDGTISA-K	protochlorophyllide a	CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6C(CCC([O-])=O)=C(C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2		chebi:35757		formula	C35H30MgN4O5
chebi:115686				5-bromo-N-[(4-tert-butylcyclohexylidene)amino]-2-furancarboxamide		XCHVPYSFXMFKGF-BOPFTXTBSA-N	CC(C)(C)C1CC/C(=N\\NC(=O)C2=CC=C(O2)Br)/CC1	341.244	C15H21BrN2O2	InChI=1S/C15H21BrN2O2/c1-15(2,3)10-4-6-11(7-5-10)17-18-14(19)12-8-9-13(16)20-12/h8-10H,4-7H2,1-3H3,(H,18,19)/b17-11-		chebi:36055		lincs	LSM-27143;	;formula	C15H21BrN2O2
chebi:50430				N-(3-carboxypropanoyl)-N-hydroxyputrescine		N-hydroxy-N-succinylputrescine	HSP	4-[(4-aminobutyl)(hydroxy)amino]-4-oxobutanoic acid	HJMSTRBGVUJGAI-UHFFFAOYSA-N	NCCCCN(O)C(=O)CCC(O)=O	InChI=1S/C8H16N2O4/c9-5-1-2-6-10(14)7(11)3-4-8(12)13/h14H,1-6,9H2,(H,12,13)	204.22372	C8H16N2O4		chebi:25384		formula	C8H16N2O4
chebi:119448				LSM-30897		BIOSPGAGQAHCPR-YFUNBVQMSA-N	InChI=1S/C32H44N4O4/c1-20(2)23(5)33-32(39)34(6)17-28-21(3)16-36(22(4)18-37)31(38)30-29(25-13-9-8-12-24(25)19-40-28)26-14-10-11-15-27(26)35(30)7/h8-15,20-23,28,37H,16-19H2,1-7H3,(H,33,39)/t21-,22+,23+,28-/m1/s1	C32H44N4O4	548.717	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@@H](C)C(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-30897;	;formula	C32H44N4O4
chebi:131049				(6R,7S,8S)-8-(hydroxymethyl)-4-(1-oxopropyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C23H23N3O3/c1-2-21(28)25-13-19-23(20(15-27)26(19)22(29)14-25)18-9-7-16(8-10-18)5-6-17-4-3-11-24-12-17/h3-4,7-12,19-20,23,27H,2,13-15H2,1H3/t19-,20+,23-/m0/s1	389.448	HIXZTRBEXPKGLV-MZKRTTBSSA-N	CCC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4	C23H23N3O3				lincs	LSM-42597;	;formula	C23H23N3O3
chebi:67627				(+)-(7S,8R,7'E)-4-hydroxy-3,5'-dimethoxy-4',7-epoxy-8,3'-neolign-7'-ene-9,9'-diol-9'-ethyl ether		386.43820	C22H26O6	CCOC\\C=C\\c1cc2[C@H](CO)[C@H](Oc2c(OC)c1)c1ccc(O)c(OC)c1	4-[(2S,3R)-5-[(1E)-3-ethoxyprop-1-en-1-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol	BZEQILYKRZZMGE-DFUKUNQBSA-N	InChI=1S/C22H26O6/c1-4-27-9-5-6-14-10-16-17(13-23)21(28-22(16)20(11-14)26-3)15-7-8-18(24)19(12-15)25-2/h5-8,10-12,17,21,23-24H,4,9,13H2,1-3H3/b6-5+/t17-,21+/m0/s1		chebi:25235		pmid	21469695;	;formula	C22H26O6;	;reaxys	21559769
chebi:49044				(-)-germacrene D		(1E,6E,8S)-1-methyl-8-(1-methylethyl)-5-methylidenecyclodeca-1,6-diene	(1E,5E)-germacra-1(10),4(15),5-triene	InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m0/s1	CC(C)[C@@H]1CC\\C(C)=C\\CCC(=C)\\C=C\\1	GAIBLDCXCZKKJE-RXJOXMPGSA-N	(-)-Germacrene D	(1E,6E,8S)-8-isopropyl-1-methyl-5-methylenecyclodeca-1,6-diene	(-)-germacrene D	(1E,6E,8S)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene	C15H24	204.35106		chebi:49045		beilstein	2044628	3603514;	;kegg	C16142;	;formula	C15H24
chebi:114108				2-fluoro-N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@H](C)CO	YGCNTAWRLGQTMN-PFPZSTESSA-N	C30H33FN2O7S2	616.724	InChI=1S/C30H33FN2O7S2/c1-21-18-33(22(2)20-34)42(37,38)30-16-13-24(10-9-23-11-14-25(39-4)15-12-23)17-27(30)40-28(21)19-32(3)41(35,36)29-8-6-5-7-26(29)31/h5-8,11-17,21-22,28,34H,18-20H2,1-4H3/t21-,22+,28+/m0/s1		chebi:35358		lincs	LSM-25540;	;formula	C30H33FN2O7S2
chebi:124401				N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		SIYNSFWIVHCLGM-XLNZFTOWSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	InChI=1S/C28H41F3N4O5/c1-18-15-35(19(2)17-36)26(38)14-20-13-22(32-25(37)11-12-28(29,30)31)9-10-23(20)40-24(18)16-34(3)27(39)33-21-7-5-4-6-8-21/h9-10,13,18-19,21,24,36H,4-8,11-12,14-17H2,1-3H3,(H,32,37)(H,33,39)/t18-,19+,24+/m0/s1	570.645	C28H41F3N4O5				lincs	LSM-35843;	;formula	C28H41F3N4O5
chebi:110708				N-[(5S,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methoxybenzamide		497.584	WLFCSTFPAYFGAE-FUMQJTLXSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C	InChI=1S/C27H35N3O6/c1-17-14-30(19(3)31)18(2)16-36-24-13-21(28-26(32)20-7-10-22(34-5)11-8-20)9-12-23(24)27(33)29(4)15-25(17)35-6/h7-13,17-18,25H,14-16H2,1-6H3,(H,28,32)/t17-,18+,25-/m1/s1	C27H35N3O6		chebi:24995		lincs	LSM-22153;	;formula	C27H35N3O6
chebi:90866				14-HDoHE(1-)		C22H31O3	(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosahexaenoate	343.481	InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+	(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate	ZNEBXONKCYFJAF-BGKMTWLOSA-M	14-hydroxy-(4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoate	C(C([O-])=O)C/C=C\\C/C=C\\C\\C=C/C=C/C(C/C=C\\C/C=C\\CC)O		chebi:76567	chebi:59835	chebi:131867	chebi:57560		pmid	25586183;	;formula	C22H31O3
chebi:124542				2-[(2R,3R,6S)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-pyrimidinylmethyl)acetamide		433.409	C20H21F2N5O4	MOYKFZGAGJCWIL-KYJSFNMBSA-N	C1=C[C@H]([C@@H](O[C@H]1CC(=O)NCC2=NC=NC=C2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	InChI=1S/C20H21F2N5O4/c21-12-1-3-15(22)17(7-12)27-20(30)26-16-4-2-14(31-18(16)10-28)8-19(29)24-9-13-5-6-23-11-25-13/h1-7,11,14,16,18,28H,8-10H2,(H,24,29)(H2,26,27,30)/t14-,16-,18+/m1/s1				lincs	LSM-35984;	;formula	C20H21F2N5O4
chebi:22				(+)-Elaeocarpine		InChI=1S/C16H19NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,4,6,11,13,15H,3,5,7-9H2,1H3/t11-,13-,15-/m1/s1	(+)-Elaeocarpine	Cc1cccc2O[C@@H]3CCN4CCC[C@@H]4[C@H]3C(=O)c12	C16H19NO2	257.328	DXTYYNIKCKARPP-UXIGCNINSA-N				cas	30891-90-8;	;kegg	C10591;	;knapsack	C00002336;	;formula	C16H19NO2
chebi:73569				Leu-Leu-Ser		L-Leu-L-Leu-L-Ser	L-L-S	LLS	C15H29N3O5	RXGLHDWAZQECBI-SRVKXCTJSA-N	InChI=1S/C15H29N3O5/c1-8(2)5-10(16)13(20)17-11(6-9(3)4)14(21)18-12(7-19)15(22)23/h8-12,19H,5-7,16H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)/t10-,11-,12-/m0/s1	331.40790	CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(O)=O	L--leucyl-L--leucyl-L--serine		chebi:47923		formula	C15H29N3O5
chebi:107667				7,8-dihydroxy-4-methyl-1-benzopyran-2-one		192.169	InChI=1S/C10H8O4/c1-5-4-8(12)14-10-6(5)2-3-7(11)9(10)13/h2-4,11,13H,1H3	CC1=CC(=O)OC2=C1C=CC(=C2O)O	NWQBYMPNIJXFNQ-UHFFFAOYSA-N	C10H8O4				lincs	LSM-19046;	;formula	C10H8O4
chebi:72060				phosphatidylserine 34:3(1-)		phosphatidylserine(34:3)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	C40H71NO10P	PS(34:3)	PS 34:3	756.9662		chebi:57262		formula	C40H71NO10P
chebi:87296				4-(1-hydroxyethyl)-gamma-butanolactone		InChI=1S/C6H10O3/c1-4(7)5-2-6(8)9-3-5/h4-5,7H,2-3H2,1H3	SDQNMZALKPBELF-UHFFFAOYSA-N	CC(O)C1COC(=O)C1	3-(1-hydroxyethyl)butanolide	4-(1-hydroxyethyl)oxolan-2-one	130.14180	C6H10O3		chebi:35681	chebi:22950		reaxys	4962238;	;formula	C6H10O3
chebi:99492				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C27H36N4O4/c1-18-14-31(15-20-9-11-28-12-10-20)19(2)17-35-24-13-22(29-26(32)21-5-6-21)7-8-23(24)27(33)30(3)16-25(18)34-4/h7-13,18-19,21,25H,5-6,14-17H2,1-4H3,(H,29,32)/t18-,19+,25+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=NC=C4	480.600	RHXUULWZVSTJED-WYEJZRMESA-N	C27H36N4O4		chebi:24995		lincs	LSM-10871;	;formula	C27H36N4O4
chebi:65709				cylindol A		dimethyl 3,3'-oxybis(4-hydroxybenzoate)	InChI=1S/C16H14O7/c1-21-15(19)9-3-5-11(17)13(7-9)23-14-8-10(16(20)22-2)4-6-12(14)18/h3-8,17-18H,1-2H3	318.27820	OEYSNLOOZVNLRA-UHFFFAOYSA-N	C16H14O7	methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenoxy)benzoate	COC(=O)c1ccc(O)c(Oc2cc(ccc2O)C(=O)OC)c1		chebi:36054	chebi:35618	chebi:25248		pmid	7798964;	;formula	C16H14O7
chebi:89041				DG(20:2(11Z,14Z)/18:3(9Z,12Z,15Z)/0:0)		DAG(20:2/18:3)	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,39,42H,3-5,7,9-10,15-16,20,22-38H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,21-18-/t39-/m0/s1	(2S)-3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate	1-Eicosadienoyl-2-alpha-linolenoyl-sn-glycerol	DG(38:5)	DG(20:2n6/18:3n3)	DAG(38:5)	642.993	DG(20:2w6/18:3w3)	Diacylglycerol	Diglyceride	YPKNZQFRRNHQIM-CNWVQWJYSA-N	Diacylglycerol(20:2/18:3)	Diacylglycerol(20:2w6/18:3w3)	1-Eicosadienoyl-2-a-linolenoyl-sn-glycerol	Diacylglycerol(38:5)	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	C41H70O5	DAG(20:2n6/18:3n3)	Diacylglycerol(20:2n6/18:3n3)	DAG(20:2w6/18:3w3)	DG(20:2/18:3)		chebi:18035		hmdb	HMDB07424;	;pmid	20671299;	;formula	C41H70O5
chebi:130929				LSM-42477		ZJDDJVCOZFKVQY-DTBHQADXSA-N	CN1CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC	InChI=1S/C29H35N3O5/c1-31-14-13-23-10-12-26(35-3)27(37-23)19-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23+,26+,27+/m1/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-42477;	;formula	C29H35N3O5
chebi:30534				tetrakis(thiocyanato)argentate(3-)		AgC4N4S4	tetrakis(thiocyanato)argentate(I)	N#CS[Ag-3](SC#N)(SC#N)SC#N	tetrakis(thiocyanato-kappaS)argentate(3-)	InChI=1S/4CHNS.Ag/c4*2-1-3;/h4*3H;/q;;;;+1/p-4	340.20196	[Ag(SCN)4](3-)	VHAXUKQHNTVWTR-UHFFFAOYSA-J				molbase	344;	;formula	AgC4N4S4
chebi:37496				tetrahydroxyanthraquinone		tetrahydroxyanthracene-9,10-dione	tetrahydroxy-9,10-anthraquinone	C14H8O6		chebi:37485		formula	C14H8O6
chebi:53486		chebi:43587		all-cis-icosa-8,11,14-trienoic acid		all-cis-8,11,14-icosatrienoic acid	Homo-gamma-linolenic acid	CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(O)=O	(Z,Z,Z)-8,11,14-Icosatrienoate	C20H34O2	HOBAELRKJCKHQD-QNEBEIHSSA-N	306.48280	InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-	DGLA	all-cis-eicosa-8,11,14-trienoic acid	20:3, n-6,9,12 all-cis	8c,11c,14c-Eicosatriensaeure	Homo-gamma-linolensaeure	Dihomo-gamma-linolenic acid	all-cis-8,11,14-eicosatrienoic acid	gamma-Homolinolenic acid	all-cis-Eicosa-8,11,14-triensaeure	8,11,14-Eicosatrienoic Acid	8Z,11Z,14Z-eicosatrienoic acid	cis,cis,cis-8,11,14-eicosatrienoic acid	eicosa-8Z,11Z,14Z-trienoic acid	8c,11c,14c-eicosatrienoic acid	C20:3, n-6,9,12 all-cis	dihomo-gamma-linolenic acid	(8Z,11Z,14Z)-Icosatrienoic acid	(8Z,11Z,14Z)-icosa-8,11,14-trienoic acid	(Z,Z,Z)-8,11,14-Eicosatrienoic acid	(Z,Z,Z)-8,11,14-Icosatrienoic acid		chebi:36036	chebi:15904		beilstein	1913514;	;pdbechem	LAX;	;kegg	C03242;	;hmdb	HMDB02925;	;formula	C20H34O2;	;lipid_maps_instance	LMFA01030158;	;cas	1783-84-2;	;drugbank	DB00154;	;reaxys	1913514;	;pmid	3781468	9668087
chebi:53298				poly(N-acryloxysuccinimide) macromolecule		PNASI	polyNAS	poly(N-acryloxy succinimide)	poly(1-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}ethylene)	poly(N-acryloxysuccinimide)	(C7H7NO4)n				beilstein	10151124	9319779	11433529	9475088;	;cas	37017-08-6;	;formula	(C7H7NO4)n
chebi:114725				4-[4-(2,4-dichlorophenyl)-2-thiazolyl]benzoic acid		C16H9Cl2NO2S	PHLNMNRVMBDTSX-UHFFFAOYSA-N	350.221	InChI=1S/C16H9Cl2NO2S/c17-11-5-6-12(13(18)7-11)14-8-22-15(19-14)9-1-3-10(4-2-9)16(20)21/h1-8H,(H,20,21)	C1=CC(=CC=C1C2=NC(=CS2)C3=C(C=C(C=C3)Cl)Cl)C(=O)O		chebi:22723		lincs	LSM-26187;	;formula	C16H9Cl2NO2S
chebi:28748		chebi:2496	chebi:22270	chebi:42031		doxorubicin		Doxorubicin	(8S-cis)-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-5,12-naphthacenedione	InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1	543.51930	doxorubicin	14-hydroxydaunorubicine	doxorubicinum	DOXORUBICIN	COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO	AOJJSUZBOXZQNB-TZSSRYMLSA-N	14-hydroxydaunomycin	C27H29NO11	(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside	(1S,3S)-3-glycoloyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside	Adriamycin	doxorubicine		chebi:25830	chebi:51286		lincs	LSM-4062;	;kegg	D03899	C01661;	;formula	C27H29NO11;	;lipid_maps_instance	LMPK13050001;	;cas	23214-92-8;	;drugbank	DB00997;	;pdbechem	DM2
chebi:126168				cyclohexyl-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(2-thiazolylmethyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		508.678	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)C(=O)C5CCCCC5)CC6=NC=CS6)CO	InChI=1S/C28H36N4O3S/c1-35-20-7-8-21-22(15-20)30-26-23(17-33)32(16-24-29-11-14-36-24)18-28(25(21)26)9-12-31(13-10-28)27(34)19-5-3-2-4-6-19/h7-8,11,14-15,19,23,30,33H,2-6,9-10,12-13,16-18H2,1H3/t23-/m0/s1	GXKALLIITMFLID-QHCPKHFHSA-N	C28H36N4O3S				lincs	LSM-37735;	;formula	C28H36N4O3S
chebi:85379				1,2-dilauroyl-sn-glycero-3-phosphate(2-)		C27H51O8P	OKLASJZQBDJAPH-RUZDIDTESA-L	PA(12:0/12:0)(2-)	(2R)-2,3-bis(dodecanoyloxy)propyl phosphate	CCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCC	1,2-didodecanoyl-sn-glycero-3-phosphate	1,2-dihexadecanoyl-sn-glycero-3-phosphate(2-)	534.66390	InChI=1S/C27H53O8P/c1-3-5-7-9-11-13-15-17-19-21-26(28)33-23-25(24-34-36(30,31)32)35-27(29)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,30,31,32)/p-2/t25-/m1/s1		chebi:64865		formula	C27H51O8P
chebi:108667				(2S,3R)-10-amino-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one		307.389	CZXYLKJVFUIZEK-UHIISALHSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C16H25N3O3/c1-10-8-19(11(2)9-20)16(21)12-5-4-6-13(17)15(12)22-14(10)7-18-3/h4-6,10-11,14,18,20H,7-9,17H2,1-3H3/t10-,11+,14-/m1/s1	C16H25N3O3		chebi:35618		lincs	LSM-20066;	;formula	C16H25N3O3
chebi:58821				terpentedienyl diphosphate(3-)		[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O	LKJRXYMJDDAXEN-LENLPTBCSA-K	(2E)-5-[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl (phosphonatooxy)phosphonate	terpentedienyl diphosphate	C20H33O7P2	(2E)-3-methyl-5-[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl diphosphate	InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,19-,20-/m1/s1	447.41930				formula	C20H33O7P2
chebi:78660				(R,R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol		D-threo-(-)-2-Amino-1-(p-nitrophenyl)-1,3-propanediol	C9H12N2O4	(1R,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol	Chloramphenicol base	Levoamine	InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2/t8-,9-/m1/s1	OCYJXSUPZMNXEN-RKDXNWHRSA-N	212.20260	N[C@H](CO)[C@H](O)c1ccc(cc1)[N+]([O-])=O		chebi:22478		cas	716-61-0;	;pmid	14068732	13431301	5142826	23157306	3750804;	;formula	C9H12N2O4;	;reaxys	2811191
chebi:59250				beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-D-Manp		OC[C@H]1OC(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-D-mannopyranose	beta-linked tetramannoside	InChI=1S/C24H42O21/c25-1-5-10(30)14(34)18(21(38)39-5)43-23-20(16(36)12(32)7(3-27)41-23)45-24-19(15(35)11(31)8(4-28)42-24)44-22-17(37)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22+,23+,24+/m1/s1	Manbeta1-2Manbeta1-2Manbeta1-2Man	RVKKLZMEZUGKOE-JCFPIJKISA-N	beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-D-Man	666.57770	beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-D-mannose	C24H42O21				pmid	12435690;	;formula	C24H42O21
chebi:80657				all-trans-18-Hydroxyretinoic acid		C20H28O3	InChI=1S/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(14-21)9-6-12-20(18,3)4/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)/b8-5+,11-10+,15-7+,16-13+	316.43450	CC(/C=C/C1=C(CO)CCCC1(C)C)=C\\C=C\\C(C)=C\\C(O)=O	XSJOIRFEYHJNAW-FCKHSPHMSA-N				kegg	C16679;	;formula	C20H28O3
chebi:85356				CDP-1,2-dioleoyl-sn-glycerol(2-)		InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h17-20,35-36,40-41,45-47,54-55H,3-16,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-2/b19-17-,20-18-/t40-,41-,45-,46-,47-/m1/s1	C48H83N3O15P2	1004.13230	WVVFFOKRFKIBHD-RFROFZNGSA-L	5'-O-[({[(2R)-2,3-bis{[(9Z)-octadec-9-enoyl]oxy}propoxy]phosphinato}oxy)phosphinato]cytidine	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC		chebi:58332		formula	C48H83N3O15P2
chebi:23046				carveol		p-Mentha-6,8-dien-2-ol	152.23344	2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3	C10H16O	5-Isopropenyl-2-methyl-2-cyclohexen-1-ol	CC(=C)C1CC=C(C)C(O)C1	p-Mentha-1,8-dien-6-ol	BAVONGHXFVOKBV-UHFFFAOYSA-N				cas	99-48-9;	;beilstein	1861032;	;pmid	24488719	23545130;	;formula	C10H16O;	;reaxys	1861032
chebi:74067				Ile-Ile		II	InChI=1S/C12H24N2O3/c1-5-7(3)9(13)11(15)14-10(12(16)17)8(4)6-2/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t7-,8-,9-,10-/m0/s1	L-isoleucyl-L-isoleucine	BCVIOZZGJNOEQS-XKNYDFJKSA-N	L-Ile-L-Ile	C12H24N2O3	Isoleucyl-Isoleucine	isoleucylisoleucine	244.33060	CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)CC)C(O)=O		chebi:46761		hmdb	HMDB28910;	;reaxys	6314474;	;formula	C12H24N2O3
chebi:108976				6-propan-2-yl-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one		AXHMZPFIRXUQEJ-UHFFFAOYSA-N	225.312	C10H15N3OS	InChI=1S/C10H15N3OS/c1-6(2)13-4-3-8-7(5-13)9(14)12-10(15)11-8/h6H,3-5H2,1-2H3,(H2,11,12,14,15)	CC(C)N1CCC2=C(C1)C(=O)NC(=S)N2				lincs	LSM-20374;	;formula	C10H15N3OS
chebi:66832				Ejap-2		C28H36O9	(1S,2R,5S,6S,7S,9R,12R)-5,12-Diacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl benzoate	[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(C)=O)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(C)=O)OC(C)=O	InChI=1S/C28H36O9/c1-16-12-13-22(34-18(3)30)27(15-33-17(2)29)23(36-25(32)20-10-8-7-9-11-20)14-21-24(35-19(4)31)28(16,27)37-26(21,5)6/h7-11,16,21-24H,12-15H2,1-6H3/t16-,21-,22+,23+,24-,27+,28-/m1/s1	ZFUSDYXRBKYLMJ-WCHYYCAUSA-N	1beta-6alpha-15-triacetoxy-9alpha-benzoyloxy-dihydro-beta-agarofuran	516.58000				pmid	10346948;	;formula	C28H36O9
chebi:74738				1-methyl-pyrazole-3-carboxylic acid		InChI=1S/C5H6N2O2/c1-7-3-2-4(6-7)5(8)9/h2-3H,1H3,(H,8,9)	YBFIKNNFQIBIQZ-UHFFFAOYSA-N	126.11330	1-methyl-1H-pyrazole-3-carboxylic acid	Cn1ccc(n1)C(O)=O	C5H6N2O2		chebi:25384		reaxys	742406;	;formula	C5H6N2O2
chebi:114258				3-[2-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxo-4-imidazolidinylidene]methyl]-1-pyrrolyl]benzoic acid		C24H20N4O5	BJCKKLXERBMNHP-UHFFFAOYSA-N	444.440	CC1=CC=C(C=C1)NC(=O)CN2C(=O)C(=CC3=CC=CN3C4=CC=CC(=C4)C(=O)O)NC2=O	InChI=1S/C24H20N4O5/c1-15-7-9-17(10-8-15)25-21(29)14-28-22(30)20(26-24(28)33)13-19-6-3-11-27(19)18-5-2-4-16(12-18)23(31)32/h2-13H,14H2,1H3,(H,25,29)(H,26,33)(H,31,32)				lincs	LSM-25718;	;formula	C24H20N4O5
chebi:90270				11beta,13-dihydrolactucin 15-oxalate		11,13-dihydrolactucin 15-oxalate	{[(3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6-dimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-9-yl]methoxy}(oxo)acetic acid	InChI=1S/C17H18O8/c1-6-3-9(18)12-7(2)16(22)25-14(12)13-8(4-10(19)11(6)13)5-24-17(23)15(20)21/h4,7,9,12-14,18H,3,5H2,1-2H3,(H,20,21)/t7?,9-,12+,13-,14-/m0/s1	15-oxalyl-11beta,13-dihydrolactucin	ZIRFGNHEXDKBIN-WMNLTVTKSA-N	O=C(O)C(=O)OCC1=CC(=O)C=2[C@]1([C@]3(OC(=O)C(C)[C@@]3([C@@H](O)CC2C)[H])[H])[H]	C17H18O8	350.321		chebi:35681	chebi:37667	chebi:36130	chebi:51689	chebi:35871		formula	C17H18O8
chebi:124991		chebi:41547	chebi:50895		cefalotin		Cefalotin	(6R,7R)-3-(acetoxymethyl)-8-oxo-7-(thiophen-2-ylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	396.43800	C16H16N2O6S2	cefalotinum	cefalotina	XIURVHNZVLADCM-IUODEOHRSA-N	[H][C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(O)=O)=C(COC(C)=O)CS[C@]12[H]	Cephalotin	7-(2-Thienylacetamido)cephalosporanic acid	7-(2'-thienylacetamido)cephalosporanic acid	7-(Thiophene-2-acetamido)cephalosporin	Cephalothin	7beta-(thiophen-2-ylacetamido)-3-acetoxymethyl-3,4-didehydrocepham-4-carboxylic acid	cefalotin	cefalotine	3-Acetoxymethyl-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid	Cefalothin	InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1	CEPHALOTHIN	CET		chebi:23066	chebi:33575		wikipedia	Cephalothin;	;lincs	LSM-15184;	;kegg	D07635	C07761;	;formula	396.43800	C16H16N2O6S2;	;cas	153-61-7;	;patent	FR1384197	US3218318;	;pdbechem	CLS;	;reaxys	945586;	;beilstein	945586;	;hmdb	HMDB14599;	;drugbank	DB00456;	;pmid	12569987	23472927	23680238	2083978	12833570	10930630	13963283	1384868	6176550	1701026
chebi:73817				Arg-Met		InChI=1S/C11H23N5O3S/c1-20-6-4-8(10(18)19)16-9(17)7(12)3-2-5-15-11(13)14/h7-8H,2-6,12H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15)/t7-,8-/m0/s1	L-Arg-L-Met	RM	305.39700	C11H23N5O3S	ROWCTNFEMKOIFQ-YUMQZZPRSA-N	Arginyl-Methionine	L-arginyl-L-methionine	CSCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O	arginylmethionine		chebi:46761		hmdb	HMDB28715;	;reaxys	4261900;	;formula	C11H23N5O3S
chebi:84899				18-methylnonadecanoic acid		C20H40O2	UCDAVJCKGYOYNI-UHFFFAOYSA-N	InChI=1S/C20H40O2/c1-19(2)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(21)22/h19H,3-18H2,1-2H3,(H,21,22)	18-methylnonadecanoic acid	CC(C)CCCCCCCCCCCCCCCCC(O)=O	Isoarachidic acid	18-methylnonadecylic acid	312.53040		chebi:15904	chebi:39417	chebi:62499		reaxys	1788198;	;formula	C20H40O2;	;lipid_maps_instance	LMFA01020017
chebi:102860				LSM-14206		InChI=1S/C32H39N3O4/c1-22-18-35(23(2)20-36)31(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-39-30(22)19-34(4)32(38)33-24(3)25-12-6-5-7-13-25/h5-17,22-24,30,36H,18-21H2,1-4H3,(H,33,38)/t22-,23-,24+,30-/m1/s1	VBARFQGDBKSOKL-HTWFIQDWSA-N	C32H39N3O4	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@@H](C)C4=CC=CC=C4)[C@H](C)CO	529.671				lincs	LSM-14206;	;formula	C32H39N3O4
chebi:68669				N,N-diacetyllegionaminate		[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](NC(C)=O)[C@@H](C)O	5,7-diacetamido-3,5,7,9-tetradeoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate	N,N-diacetyllegionaminate anion	ZJOSXOOPEBJBMC-DAJNMGJPSA-M	InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-1/t5-,8+,9-,10-,11+,13+/m1/s1	5,7-diacetamido-3,5,7,9-tetradeoxy-D-glycero-D-galacto-non-2-ulosonate	333.31440	C13H21N2O8	N,N-diacetyllegionaminate(1-)	(6S)-5-acetamido-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-3,5-dideoxy-alpha-L-threo-hex-2-ulopyranosonate	N,N-diacetyllegionaminate		chebi:63551		metacyc	CPD-13166;	;formula	C13H21N2O8;	;pmid	18275154
chebi:111908				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		WNEJENAGGFCDCH-KXNSMUHISA-N	469.531	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C25H31N3O6/c1-15-11-26-16(2)13-32-20-8-6-18(10-19(20)25(30)28(3)12-23(15)31-4)27-24(29)17-5-7-21-22(9-17)34-14-33-21/h5-10,15-16,23,26H,11-14H2,1-4H3,(H,27,29)/t15-,16-,23-/m0/s1	C25H31N3O6		chebi:24995		lincs	LSM-23321;	;formula	C25H31N3O6
chebi:34237				2,4-diaminotoluene		122.16770	InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3	C7H10N2	4-methylbenzene-1,3-diamine	VOZKAJLKRJDJLL-UHFFFAOYSA-N	Cc1ccc(N)cc1N				cas	95-80-7;	;kegg	C14401;	;reaxys	2205839;	;formula	C7H10N2
chebi:83351				tosylate ester		p-methylphenylsulfonate esters	4-methylbenzenesulfonate esters	p-methylbenzenesulfonate esters	4-methylphenylsulfonate esters	p-methylphenylsulfonate ester	4-methylphenylsulfonate ester	tosylate esters	C7H7O3SR	Cc1ccc(cc1)S(=O)(=O)O[*]	p-methylbenzenesulfonate ester	4-methylbenzenesulfonate ester		chebi:38094		formula	C7H7O3SR
chebi:69414				hygromycin A		Totomycin	Homomycin	(E)-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[4-[(2S,3S,4S,5S)-5-acetyl-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxyphenyl]-2-methylprop-2-enamide	InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,13-21,23,26-31H,7H2,1-2H3,(H,24,32)/b8-5+/t13-,14+,15-,16-,17+,18+,19-,20+,21-,23-/m1/s1	[H][C@@]1(O[C@@H](Oc2ccc(\\C=C(/C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@@]4([H])OCO[C@@]4([H])[C@@H]3O)cc2O)[C@@H](O)[C@@H]1O)C(C)=O	YQYJSBFKSSDGFO-IIHALWDASA-N	C23H29NO12	511.47590		chebi:24689		cas	6379-56-2;	;kegg	C17579;	;pmid	21879726;	;formula	C23H29NO12
chebi:42034				(S)-2-(4-nitrobenzyl)-DOTA		C23H33N5O10	539.53560	InChI=1S/C23H33N5O10/c29-20(30)13-24-5-6-25(14-21(31)32)9-10-27(16-23(35)36)19(12-26(8-7-24)15-22(33)34)11-17-1-3-18(4-2-17)28(37)38/h1-4,19H,5-16H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t19-/m0/s1	SQWOBSHRAUJBNP-IBGZPJMESA-N	2,2',2'',2'''-[(2S)-2-(4-nitrobenzyl)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl]tetraacetic acid	(S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE	OC(=O)CN1CCN(CCN(CC(O)=O)[C@H](CN(CC1)CC(O)=O)Cc1ccc(cc1)[N+]([O-])=O)CC(O)=O		chebi:35742		pdb	1NC4;	;pmid	14653738;	;formula	C23H33N5O10
chebi:57617				alpha-D-galactosyl undecaprenyl diphosphate(2-)		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	1087.38700	WADQQVAMGZIDFQ-NOHJVBJWSA-L	1-O-{hydroxy[(hydroxy{[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-galactopyranose	C61H100O12P2	alpha-D-galactosyl-diphosphoundecaprenol	alpha-D-galactosyl undecaprenyl diphosphate dianion	InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58+,59+,60-,61-/m1/s1		chebi:26185		formula	C61H100O12P2
chebi:50677				beta-D-glucosaminyl-(1->4)-beta-D-glucosamine		340.32704	QLTSDROPCWIKKY-PMCTYKHCSA-N	N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O	chitobiose	InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12+/m1/s1	C12H24N2O9	2-amino-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-beta-D-glucopyranose		chebi:50675		beilstein	5443421;	;formula	C12H24N2O9
chebi:128057				[(2S,3R)-3-phenyl-1-(3-pyridinylmethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol		DTGNUWWJEOCQPO-RTBURBONSA-N	C1C2(CN1CCC(F)(F)F)[C@@H]([C@H](N2CC3=CN=CC=C3)CO)C4=CC=CC=C4	C21H24F3N3O	391.431	InChI=1S/C21H24F3N3O/c22-21(23,24)8-10-26-14-20(15-26)19(17-6-2-1-3-7-17)18(13-28)27(20)12-16-5-4-9-25-11-16/h1-7,9,11,18-19,28H,8,10,12-15H2/t18-,19-/m1/s1				lincs	LSM-39613;	;formula	C21H24F3N3O
chebi:73137				N-tetracosanoylsphingosine 1-phosphate		730.09320	C42H84NO6P	(2S,3R,4E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-en-1-yl dihydrogen phosphate	InChI=1S/C42H84NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(45)43-40(39-49-50(46,47)48)41(44)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,40-41,44H,3-34,36,38-39H2,1-2H3,(H,43,45)(H2,46,47,48)/b37-35+/t40-,41+/m0/s1	N-(tetracosanoyl)sphing-4-enine 1-phosphate	CerP(d18:1/24:0)	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(O)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	SEEJZRCEDNOVGA-AUTSUKAISA-N		chebi:16197		hmdb	HMDB10704;	;formula	C42H84NO6P;	;lipid_maps_instance	LMSP02050008
chebi:133542				4-hydroxychlorothalonil		2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile	C1(=C(C(=C(C(=C1Cl)Cl)O)C#N)Cl)C#N	MDQKYGOECVSPIW-UHFFFAOYSA-N	247.465	C8HCl3N2O	4-Hydroxy-2,5,6-trichloroisophthalonitrile	4-Hydroxy-2,5,6-trichloro-1,3-benzenedicarbonitrile	InChI=1S/C8HCl3N2O/c9-5-3(1-12)6(10)7(11)8(14)4(5)2-13/h14H		chebi:18379	chebi:15258		cas	28343-61-5;	;beilstein	2653044;	;pmid	24243264	18602133;	;formula	C8HCl3N2O;	;reaxys	2653044
chebi:122584				N-[(5S,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyridinecarboxamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=N3)C(=O)N(C[C@H]1OC)C)C)CC4CC4	480.600	FIIFFUFNKKXCFL-MPCDZSKCSA-N	InChI=1S/C27H36N4O4/c1-18-14-31(15-20-8-9-20)19(2)17-35-24-13-21(29-26(32)23-7-5-6-12-28-23)10-11-22(24)27(33)30(3)16-25(18)34-4/h5-7,10-13,18-20,25H,8-9,14-17H2,1-4H3,(H,29,32)/t18-,19-,25-/m1/s1	C27H36N4O4		chebi:24995		lincs	LSM-34027;	;formula	C27H36N4O4
chebi:86078				(E)-p-coumaroylagmatine(1+)		InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/p+1/b8-5+	trans-p-coumaroylagmatine(1+)	[(4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino}butyl)amino](imino)methanaminium	(E)-coumaroylagmatine(1+)	C14H21N4O2	(E)-N-(4-guanidinobutyl)-4-hydroxycinnamamide(1+)	NC(=[NH2+])NCCCCNC(=O)\\C=C\\c1ccc(O)cc1	trans-coumaroylagmatine(1+)	277.34160	AKIHYQWCLCDMMI-VMPITWQZSA-O		chebi:58644		formula	C14H21N4O2
chebi:77553				(2E,9Z)-octadecadienoyl-CoA(4-)		CCCCCCCC\\C=C/CCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	REOYMONHGHULEY-PPSVNWDXSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E,9Z)-octadeca-2,9-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	(2E,9Z)-octadecadienoyl-coenzyme A(4-)	InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,18-19,26-28,32-34,38,49-50H,4-10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b12-11-,19-18+/t28-,32-,33-,34+,38-/m1/s1	(2E,9Z)-octadecadienoyl-CoA	C39H62N7O17P3S	1025.93500		chebi:77330	chebi:58856		pmid	16020546;	;formula	C39H62N7O17P3S
chebi:104277				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		InChI=1S/C26H39N3O6/c1-6-24(30)29-14-17(2)23(33-5)15-28(4)26(32)21-8-7-20(13-22(21)35-16-18(29)3)27-25(31)19-9-11-34-12-10-19/h7-8,13,17-19,23H,6,9-12,14-16H2,1-5H3,(H,27,31)/t17-,18+,23-/m0/s1	CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@H]1C)C)OC)C	489.605	C26H39N3O6	MDHLDPDUZLKUJE-IXFSTUDKSA-N		chebi:24995		lincs	LSM-15642;	;formula	C26H39N3O6
chebi:31430				conivaptan hydrochloride		535.03500	C32H27ClN4O2	4'-((4,5-dihydro-2-methylimidazo(4,5-d)(1)benzazepin-6(1H)-yl)carbonyl)-2-biphenylcarboxanilide monohydrochloride	BTYHAFSDANBVMJ-UHFFFAOYSA-N	conivaptan HCl	InChI=1S/C32H26N4O2.ClH/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22;/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37);1H	Cl.Cc1nc2CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-c2[nH]1	N-{4-[(2-methyl-4,5-dihydroimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl}biphenyl-2-carboxamide hydrochloride				beilstein	8667691;	;drugbank	DB00872;	;kegg	D01236;	;formula	C32H27ClN4O2;	;cas	168626-94-6
chebi:88356				3-methylphenylacetic acid		GJMPSRSMBJLKKB-UHFFFAOYSA-N	3-Tolylacetic acid	C9H10O2	m-Tolylacetic acid	m-Methylphenylacetic acid	(3-methylphenyl)acetic acid	150.175	OC(=O)CC=1C=CC=C(C1)C	InChI=1S/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)		chebi:25384		cas	621-36-3;	;hmdb	HMDB02222;	;pmid	24057165;	;formula	C9H10O2;	;reaxys	2043549
chebi:93394				5-[2-(dimethylamino)ethyl]-11-methyl-6-benzo[b][1,4]benzodiazepinone		C18H21N3O	QPGGEKPRGVJKQB-UHFFFAOYSA-N	InChI=1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3	295.380	CN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CCN(C)C				lincs	LSM-3783;	;formula	C18H21N3O
chebi:120688				2,4-dibromo-6-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-1-cyclohexa-2,4-dienone		413.060	C1COC2=C(O1)C=CC(=C2)NC=C3C=C(C=C(C3=O)Br)Br	InChI=1S/C15H11Br2NO3/c16-10-5-9(15(19)12(17)6-10)8-18-11-1-2-13-14(7-11)21-4-3-20-13/h1-2,5-8,18H,3-4H2	C15H11Br2NO3	DYPVELBZWBBKCY-UHFFFAOYSA-N				lincs	LSM-32130;	;formula	C15H11Br2NO3
chebi:115012				N-[[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-sulfanylidenemethyl]-5-methyl-3-phenyl-4-isoxazolecarboxamide		InChI=1S/C22H20N4O2S2/c1-12-8-9-15-16(11-23)21(30-17(15)10-12)25-22(29)24-20(27)18-13(2)28-26-19(18)14-6-4-3-5-7-14/h3-7,12H,8-10H2,1-2H3,(H2,24,25,27,29)	CC1CCC2=C(C1)SC(=C2C#N)NC(=S)NC(=O)C3=C(ON=C3C4=CC=CC=C4)C	YHHQZLFZISHRPF-UHFFFAOYSA-N	436.553	C22H20N4O2S2				lincs	LSM-26474;	;formula	C22H20N4O2S2
chebi:114629				N-(2-phenyl-5-benzotriazolyl)-2,3-dihydro-1,4-benzodioxin-6-carboxamide		372.378	LMGWAOOAXAUGMU-UHFFFAOYSA-N	InChI=1S/C21H16N4O3/c26-21(14-6-9-19-20(12-14)28-11-10-27-19)22-15-7-8-17-18(13-15)24-25(23-17)16-4-2-1-3-5-16/h1-9,12-13H,10-11H2,(H,22,26)	C21H16N4O3	C1COC2=C(O1)C=CC(=C2)C(=O)NC3=CC4=NN(N=C4C=C3)C5=CC=CC=C5				lincs	LSM-26091;	;formula	C21H16N4O3
chebi:105273				[2-(4-propylphenyl)-4-quinolinyl]-[4-(2-pyridinyl)-1-piperazinyl]methanone		C28H28N4O	InChI=1S/C28H28N4O/c1-2-7-21-11-13-22(14-12-21)26-20-24(23-8-3-4-9-25(23)30-26)28(33)32-18-16-31(17-19-32)27-10-5-6-15-29-27/h3-6,8-15,20H,2,7,16-19H2,1H3	436.549	CCCC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CCN(CC4)C5=CC=CC=N5	MQSSSHWRFSJANM-UHFFFAOYSA-N				lincs	LSM-16636;	;formula	C28H28N4O
chebi:125670				LSM-37237		76.098	CN(C)[NH2+][O-]	NILQSFYSKXNGCC-UHFFFAOYSA-N	InChI=1S/C2H8N2O/c1-4(2)3-5/h3H2,1-2H3	C2H8N2O				lincs	LSM-37237;	;formula	C2H8N2O
chebi:102823				LSM-14169		InChI=1S/C29H41N3O4/c1-19(2)22(5)30-29(35)31(6)16-27-20(3)15-32(21(4)17-33)28(34)26-14-10-9-13-25(26)24-12-8-7-11-23(24)18-36-27/h7-14,19-22,27,33H,15-18H2,1-6H3,(H,30,35)/t20-,21+,22+,27-/m0/s1	RFSXMDVZFWHRJB-HQKZVIGLSA-N	C29H41N3O4	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@H](C)C(C)C)[C@H](C)CO	495.655				lincs	LSM-14169;	;formula	C29H41N3O4
chebi:53613				2,5-dimethyl-p-phenylenediamine		Cc1cc(N)c(C)cc1N	2,5-dimethylbenzene-1,4-diamine	2,5-dimethyl-para-phenylenediamine	4-Amino-2,5-dimethylaniline	BWAPJIHJXDYDPW-UHFFFAOYSA-N	136.19430	2,5-dimethylphenylene-1,4-diamine	2,5-dimethyl-1,4-benzoquinonediamine	C8H12N2	1,4-dimethylphenylene-2,5-diamine	InChI=1S/C8H12N2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,9-10H2,1-2H3		chebi:50471		beilstein	2802422;	;cas	6393-01-7;	;pmid	19469519	23153356;	;formula	C8H12N2;	;reaxys	2802422
chebi:99529				N-[(2S,3S)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide		InChI=1S/C21H30N4O5S/c1-16(20(30-4)14-24(3)21(27)19-12-22-10-11-23-19)13-25(17(2)15-26)31(28,29)18-8-6-5-7-9-18/h5-12,16-17,20,26H,13-15H2,1-4H3/t16-,17-,20+/m0/s1	RULZJLKRRRCHIA-ABSDTBQOSA-N	C21H30N4O5S	C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@@H](CN(C)C(=O)C2=NC=CN=C2)OC	450.554		chebi:35358		lincs	LSM-10908;	;formula	C21H30N4O5S
chebi:47961				(2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-)		C8H5O7	HJIBROWPWNLWHX-IKENXXAYSA-K	O\\C(=C/C=C(\\CC([O-])=O)C([O-])=O)C([O-])=O	InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b4-1+,5-2-	213.12110	(2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate		chebi:12113		beilstein	5874593;	;formula	C8H5O7
chebi:68306				bulbisine Trifluoroacetic acid		1-Epideacetylbowdensine Trifluoroacetic acid	GKYNBKUEZVMORG-JJTLMRPKSA-N	OC(=O)C(F)(F)F.[H][C@@]12CC[C@H](O)[C@H](O)[C@]11CCN2Cc2c(OC)c3OCOc3cc12	433.37570	Crinan-1,2-diol, 7-methoxy-, (1beta,2beta)-Trifluoroacetic acid	InChI=1S/C17H21NO5.C2HF3O2/c1-21-14-9-7-18-5-4-17(13(18)3-2-11(19)16(17)20)10(9)6-12-15(14)23-8-22-12;3-2(4,5)1(6)7/h6,11,13,16,19-20H,2-5,7-8H2,1H3;(H,6,7)/t11-,13+,16-,17-;/m0./s1	C19H22F3NO7				cas	101219-55-0;	;pmid	21314165;	;formula	C19H22F3NO7
chebi:67693				(-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-acetoxy-15-benzoyloxy-5,6-epoxylathyr-12-en-14-one		(1aR,1bR,2S,3S,4aR,6E,7aR,8aS,10aR)-2-(acetyloxy)-3,6,8,8,10a-pentamethyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-4aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-4a-yl benzoate	KXWUYCUPBXTAIE-ZCBYPNIXSA-N	C29H36O6	480.59250	InChI=1S/C29H36O6/c1-16-14-21-20(27(21,4)5)12-13-28(6)25(34-28)22-23(33-18(3)30)17(2)15-29(22,24(16)31)35-26(32)19-10-8-7-9-11-19/h7-11,14,17,20-23,25H,12-13,15H2,1-6H3/b16-14+/t17-,20-,21+,22+,23-,25+,28+,29+/m0/s1	C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\\C=C(C)\\C2=O)C3(C)C)[C@H]1OC(C)=O		chebi:32955	chebi:36054	chebi:47622		pmid	21534583;	;formula	C29H36O6;	;reaxys	21556530
chebi:83537				1-benzylpiperazine		Benzylpiperazine	BZP	InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2	IQXXEPZFOOTTBA-UHFFFAOYSA-N	C11H16N2	C(N1CCNCC1)c1ccccc1	176.25810	N-Benzylpiperazine	1-benzylpiperazine				cas	2759-28-6;	;wikipedia	Benzylpiperazine;	;pmid	23685794	24486525;	;formula	C11H16N2;	;reaxys	141624
chebi:49932		chebi:49931	chebi:39778		2'-amino-2'-deoxyuridine 5'-(dihydrogen phosphate)		[H]O[C@]1([H])[C@]([H])(O[C@@]([H])(n2c([H])c([H])c(=O)n([H])c2=O)[C@]1([H])N([H])[H])C([H])([H])OP(=O)(O[H])O[H]	C9H14N3O8P	OWNKJJAVEHMKCW-XVFCMESISA-N	InChI=1S/C9H14N3O8P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3,10H2,(H,11,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1	323.19664	2'-amino-2'-deoxyuridine 5'-(dihydrogen phosphate)		chebi:36995		pdbechem	2AU	U2N;	;formula	C9H14N3O8P	323.19664
chebi:59012				butyraldoxime		KGGVGTQEGGOZRN-UHFFFAOYSA-N	(E)-CH3(CH2)2CH=NOH	87.12040	n-Butyraldehyde oxime	butanal oxime	C4H9NO	Butyraldehyde oxime	[H]C(CCC)=NO	Butanal oxime	InChI=1S/C4H9NO/c1-2-3-4-5-6/h4,6H,2-3H2,1H3	(1E)-Butanal oxime	n-Butyraldoxime		chebi:82744		cas	110-69-0;	;beilstein	1697899;	;gmelin	217494;	;formula	C4H9NO
chebi:70000				combretanone F		C[C@H](CC(O)C(C)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C	C31H50O3	7beta,23-dihydroxy-24-methyl-9beta,19-cyclolanost-25-en-3-one	470.72690	InChI=1S/C31H50O3/c1-18(2)20(4)22(32)15-19(3)21-9-11-29(8)26-23(33)16-24-27(5,6)25(34)10-12-30(24)17-31(26,30)14-13-28(21,29)7/h19-24,26,32-33H,1,9-17H2,2-8H3/t19-,20?,21-,22?,23+,24+,26+,28-,29+,30-,31+/m1/s1	QUPJGITVAPYCDP-XFMQLQBYSA-N		chebi:36130		reaxys	21312859;	;formula	C31H50O3;	;pmid	21265555
chebi:98961				2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	540.605	InChI=1S/C28H29FN2O6S/c1-17(18-5-3-2-4-6-18)30-27(33)15-21-14-24-23-13-20(9-12-25(23)37-28(24)26(16-32)36-21)31-38(34,35)22-10-7-19(29)8-11-22/h2-13,17,21,24,26,28,31-32H,14-16H2,1H3,(H,30,33)/t17-,21+,24-,26+,28+/m1/s1	C28H29FN2O6S	SUQCIPRCFCPKOO-SFIFTMJASA-N		chebi:35358		lincs	LSM-10340;	;formula	C28H29FN2O6S
chebi:15760		chebi:9799	chebi:15276	chebi:27174		tyramine		Tyramin	4-Hydroxyphenylethylamine	p-(2-aminoethyl)phenol	p-hydroxyphenethylamine	beta-(4-Hydroxyphenyl)ethylamine	2-(p-Hydroxyphenyl)ethylamine	4-hydroxyphenethylamine	NCCc1ccc(O)cc1	4-(2-aminoethyl)phenol	p-tyramine	DZGWFCGJZKJUFP-UHFFFAOYSA-N	p-(2-Aminoethyl)phenol	137.17900	InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2	C8H11NO	p-hydroxyphenylethylamine	Tyramine	4-Hydroxy-beta-phenylethylamine				wikipedia	Tyramine;	;pdbechem	AEF;	;kegg	C00483;	;formula	C8H11NO;	;cas	51-67-2;	;metacyc	TYRAMINE;	;knapsack	C00001435;	;pmid	18422653	21909937	21850574	12811595	3137238	11919655	15000446	18970430	21651557	21628600	21570963	15848803	12183041	19189084	22735334	21679153	19137318;	;beilstein	1099914;	;hmdb	HMDB00306;	;gmelin	82946;	;lincs	LSM-19016;	;reaxys	1099914
chebi:104288				N-[(5R,6R,9R)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	InChI=1S/C23H36N4O5/c1-15-11-27(22(29)13-25(4)5)16(2)14-32-20-10-18(24-17(3)28)8-9-19(20)23(30)26(6)12-21(15)31-7/h8-10,15-16,21H,11-14H2,1-7H3,(H,24,28)/t15-,16-,21+/m1/s1	448.557	ORSJUXOXPPDIAU-ZOCZFRKYSA-N	C23H36N4O5		chebi:24995		lincs	LSM-15653;	;formula	C23H36N4O5
chebi:34623				chlordane		1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0(2,6)]dec-8-ene	Chlorindan	C10H6Cl8	1,2,4,5,6,7,10,10-Octachloro-4,7,8,9-tetrahydro-4,7-methyleneindane	1,2,4,5,6,7,8,8-Octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methanoindene	InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2	BIWJNBZANLAXMG-UHFFFAOYSA-N	ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl	409.77624	1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene	Chlordane	1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methanoindan				cas	57-74-9;	;beilstein	1915474;	;kegg	C14176;	;formula	C10H6Cl8
chebi:125215				(2R,3R)-1-(2,3-dihydro-1H-inden-2-yl)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-[(4-methylphenyl)thio]-N-[2-(4-morpholinyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide		C34H38IN3O4S	711.655	InChI=1S/C34H38IN3O4S/c1-23-6-9-28(10-7-23)43-34(33(41)36-12-13-37-14-16-42-17-15-37)21-31(40)38(27-19-25-4-2-3-5-26(25)20-27)32(34)29-11-8-24(22-39)18-30(29)35/h2-11,18,27,32,39H,12-17,19-22H2,1H3,(H,36,41)/t32-,34-/m1/s1	CC1=CC=C(C=C1)S[C@@]2(CC(=O)N([C@@H]2C3=C(C=C(C=C3)CO)I)C4CC5=CC=CC=C5C4)C(=O)NCCN6CCOCC6	IQAMLNDCTUZWLF-ZFEZZJPFSA-N				lincs	LSM-36683;	;formula	C34H38IN3O4S
chebi:89630				DG(24:1(15Z)/14:0/0:0)		DG(24:1w9/14:0)	Diacylglycerol	C([C@@](COC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O	Diacylglycerol(24:1n9/14:0)	Diglyceride	DAG(24:1/14:0)	SLTJAXBWBKSHTL-DKEJYNJJSA-N	DAG(24:1n9/14:0)	DG(24:1n9/14:0)	1-Nervonoyl-2-myristoyl-sn-glycerol	Diacylglycerol(24:1w9/14:0)	651.057	Diacylglycerol(38:1)	InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-25-14-12-10-8-6-4-2/h16-17,39,42H,3-15,18-38H2,1-2H3/b17-16-/t39-/m0/s1	DG(24:1/14:0)	(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (15Z)-tetracos-15-enoate	DG(38:1)	DAG(38:1)	C41H78O5	Diacylglycerol(24:1/14:0)	DAG(24:1w9/14:0)		chebi:18035		hmdb	HMDB07820;	;pmid	20671299;	;formula	C41H78O5
chebi:3545				cephapirin sodium		C17H16N3NaO6S2	VGEOUKPOQQEQSX-OALZAMAHSA-M	[Na+].[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C([O-])=O	sodium 7-(pyrid-4-ylthioacetamido)cephalosporanate	monosodium (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate acetate	InChI=1S/C17H17N3O6S2.Na/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);/q;+1/p-1/t13-,16-;/m1./s1	445.44500	Cephapirin sodium	Cefapirin sodium	Sodium cefapirin	sodium (6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-{[(pyridin-4-ylsulfanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate		chebi:23066		beilstein	4900637;	;kegg	C08101	D00908;	;formula	C17H16N3NaO6S2;	;drugbank	DB01139;	;cas	24356-60-3;	;patent	US3503967	US3422100	US3578661
chebi:65504				bistratamide E		InChI=1S/C25H34N6O4S2/c1-10(2)16-23-31-19(13(7)35-23)22(34)30-18(12(5)6)25-27-15(9-37-25)21(33)29-17(11(3)4)24-26-14(8-36-24)20(32)28-16/h8-13,16-19H,1-7H3,(H,28,32)(H,29,33)(H,30,34)/t13-,16+,17+,18+,19+/m1/s1	[H][C@]12N=C(O[C@@H]1C)[C@@H](NC(=O)c1csc(n1)[C@@H](NC(=O)c1csc(n1)[C@@H](NC2=O)C(C)C)C(C)C)C(C)C	(4S,7R,8S,11S,18S)-7-methyl-4,11,18-tri(propan-2-yl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1(5,8).1(12,15)]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione	C25H34N6O4S2	546.70500	USFFWHGVKNECEY-RUZYHRDJSA-N		chebi:24613		pmid	12608858;	;formula	C25H34N6O4S2;	;reaxys	9451984
chebi:92779				(4-methyl-1-piperazinyl)-(6-methyl-2-thieno[2,3-b]quinolinyl)methanone		325.430	PPOYYNSGAQCUFH-UHFFFAOYSA-N	InChI=1S/C18H19N3OS/c1-12-3-4-15-13(9-12)10-14-11-16(23-17(14)19-15)18(22)21-7-5-20(2)6-8-21/h3-4,9-11H,5-8H2,1-2H3	C18H19N3OS	CC1=CC2=CC3=C(N=C2C=C1)SC(=C3)C(=O)N4CCN(CC4)C				lincs	LSM-2980;	;formula	C18H19N3OS
chebi:15531		chebi:14565	chebi:6661	chebi:43979	chebi:25135		malonyl-CoA		853.58158	Malonyl coenzyme A	Coenzyme A, S-(hydrogen propanedioate)	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O	Malonyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxyacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	S-(Hydrogen malonyl)coenzyme A	C24H38N7O19P3S	InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1	LTYOQGRJFJAKNA-DVVLENMVSA-N		chebi:25136		wikipedia	Malonyl-CoA;	;pdbechem	MLC;	;kegg	C00083;	;formula	C24H38N7O19P3S;	;lipid_maps_instance	LMFA07050031;	;cas	524-14-1;	;drugbank	DB04524;	;reaxys	78309;	;pmid	21763447	17126822	11117381	16651524	17522981	11934665	21508288	21199367	18294446;	;knapsack	C00007260;	;metacyc	MALONYL-COA
chebi:127536				N-[[(2S,3S,4S)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide		InChI=1S/C20H23FN2O3/c1-26-12-19(25)22-10-17-20(18(11-24)23-17)14-8-6-13(7-9-14)15-4-2-3-5-16(15)21/h2-9,17-18,20,23-24H,10-12H2,1H3,(H,22,25)/t17-,18-,20+/m1/s1	C20H23FN2O3	FIZOSTDDVVNHMP-GGPKGHCWSA-N	358.407	COCC(=O)NC[C@@H]1[C@@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CC=CC=C3F				lincs	LSM-39094;	;formula	C20H23FN2O3
chebi:132470				N,N'-[27'-(Ethylsulfanyl)-2,2'',3',11',13',16',24',26'-octamethyl-2',5',9',12',15',18',22',25'-octaoxo-6',19'-dioxa-28'-thia-3',10',13',16',23',26'-hexaazadispiro[cyclopropane-1,4'-bicyclo[12.12.3]non acosane-17',1''-cyclopropane]-8',21'-diyl]bis(3-hydroxy-2-quinolinecarboxamide)		1140.404	PVGUHCMGVWCBAB-MATBHRBYSA-N	C54H64N10O14S2	[C@@]12([C@H](C1)C)N(C([C@@]3([C@@H](SC[C@@H](C(N([C@@]4([C@H](C4)C)C(OC[C@H](C(N[C@H](C(N3C)=O)C)=O)NC(C5=C(C=C6C(=N5)C=CC=C6)O)=O)=O)C)=O)N(C([C@@H](NC([C@@H](COC2=O)NC(C7=C(C=C8C(=N7)C=CC=C8)O)=O)=O)C)=O)C)SCC)[H])=O)C	InChI=1S/C54H64N10O14S2/c1-10-79-50-41-49(74)64(9)54(22-27(54)3)52(76)78-24-34(59-44(69)39-37(65)19-30-15-11-13-17-32(30)57-39)42(67)55-28(4)46(71)61(6)36(25-80-50)48(73)63(8)53(21-26(53)2)51(75)77-23-35(43(68)56-29(5)47(72)62(41)7)60-45(70)40-38(66)20-31-16-12-14-18-33(31)58-40/h11-20,26-29,34-36,41,50,65-66H,10,21-25H2,1-9H3,(H,55,67)(H,56,68)(H,59,69)(H,60,70)/t26-,27-,28-,29-,34+,35+,36-,41+,50+,53-,54-/m0/s1				chemspider	5257070;	;pmid	19514719;	;formula	C54H64N10O14S2
chebi:5167				Frangulin A		C21H20O9	416.379	DTTVUKLWJFJOHO-FUCRAMRQSA-N	Frangulin A	C[C@@H]1O[C@@H](Oc2cc(O)c3C(=O)c4c(O)cc(C)cc4C(=O)c3c2)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C21H20O9/c1-7-3-10-14(12(22)4-7)18(26)15-11(17(10)25)5-9(6-13(15)23)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3/t8-,16-,19+,20+,21-/m0/s1		chebi:22580		cas	521-62-0;	;kegg	C10346;	;knapsack	C00002824;	;formula	C21H20O9
chebi:65409				annomontine		Nc1nccc(n1)-c1nccc2c3ccccc3[nH]c12	IUDMZJRPDRCJEB-UHFFFAOYSA-N	261.28130	InChI=1S/C15H11N5/c16-15-18-8-6-12(20-15)14-13-10(5-7-17-14)9-3-1-2-4-11(9)19-13/h1-8,19H,(H2,16,18,20)	4-(9H-beta-carbolin-1-yl)pyrimidin-2-amine	C15H11N5				cas	82504-00-5;	;pmid	16499336	20890807	18098158	22113579	20449727;	;formula	C15H11N5;	;reaxys	5567152
chebi:27567		chebi:18647	chebi:307		(R)-2-propylmalic acid		CCC[C@@](O)(CC(O)=O)C(O)=O	InChI=1S/C7H12O5/c1-2-3-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/t7-/m1/s1	C7H12O5	(2R)-2-hydroxy-2-propylbutanedioic acid	KLURIVUFKOVPER-SSDOTTSWSA-N	(R)-2-(n-Propyl)-malate	176.16720		chebi:28652		kegg	C03328;	;formula	C7H12O5
chebi:5100				flucytosine		129.09250	Nc1nc(=O)[nH]cc1F	flucytosinum	flucytosine	5-FC	flucytosina	5-Fluorocystosine	C4H4FN3O	InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)	Ancobon (TN)	4-amino-5-fluoropyrimidin-2(1H)-one	Ancotil	XRECTZIEBJDKEO-UHFFFAOYSA-N	5-Fluorocytosine				wikipedia	Flucytosine;	;lincs	LSM-5878;	;kegg	D00323;	;hmdb	HMDB15231;	;formula	C4H4FN3O;	;drugbank	DB01099;	;cas	2022-85-7;	;patent	US2802005	US3040026	US2945038;	;pmid	14871609	23576540	26201447	18731030	25649231	11519290;	;pdbechem	1LD
chebi:116972				2-(4-anilinophenoxy)acetic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester		380.395	IJTXTUYQRHKQDC-UHFFFAOYSA-N	InChI=1S/C21H20N2O5/c24-20(22-13-19-7-4-12-26-19)14-28-21(25)15-27-18-10-8-17(9-11-18)23-16-5-2-1-3-6-16/h1-12,23H,13-15H2,(H,22,24)	C1=CC=C(C=C1)NC2=CC=C(C=C2)OCC(=O)OCC(=O)NCC3=CC=CO3	C21H20N2O5		chebi:23643		lincs	LSM-28420;	;formula	C21H20N2O5
chebi:85395				alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo		4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranose	537.51490	ROACAWQDRWYVDW-HNCOHPHFSA-N	C21H35N3O13	4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->3)-4-deoxy-4-formamido-alpha-D-rhamnopyranose	alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->3)-alpha-D-Rha4NFo	C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O)[C@@H]1NC=O	InChI=1S/C21H35N3O13/c1-7-10(22-4-25)13(28)15(30)20(34-7)37-18-14(29)11(23-5-26)8(2)35-21(18)36-17-12(24-6-27)9(3)33-19(32)16(17)31/h4-21,28-32H,1-3H3,(H,22,25)(H,23,26)(H,24,27)/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21-/m1/s1	N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->3)-N-formyl-alpha-D-perosamine				pmid	26063236	25653412;	;formula	C21H35N3O13
chebi:67918				2-(3-methylbut-2-enyl)-4-(2-methylbut-3-en-2-yl)phenol		C16H22O	230.34530	InChI=1S/C16H22O/c1-6-16(4,5)14-9-10-15(17)13(11-14)8-7-12(2)3/h6-7,9-11,17H,1,8H2,2-5H3	CC(C)=CCc1cc(ccc1O)C(C)(C)C=C	diisoprenyl phenol	thiomarinol C	VOZHPGWGKPWOGA-UHFFFAOYSA-N				pmid	21348445;	;formula	C16H22O
chebi:9695				Triclofos		InChI=1S/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)	OP(O)(=O)OCC(Cl)(Cl)Cl	YYQRGCZGSFRBAM-UHFFFAOYSA-N	C2H4Cl3O4P	Triclofos				cas	306-52-5;	;kegg	D08634	C07165;	;formula	C2H4Cl3O4P
chebi:3640		chebi:162615		chlorothiazide		chlorothiazidum	NS(=O)(=O)c1cc2c(NC=NS2(=O)=O)cc1Cl	InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)	Chlorothiazide	clorotiazida	C7H6ClN3O4S2	6-chloro-4H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide	chlorothiazide	JBMKAUGHUNFTOL-UHFFFAOYSA-N	6-Chloro-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[1,2,4]thiadiazine-7-sulfonic acid amide	295.72300	6-chloro-7-sulfamoyl-2H-1,2,4-benzothiadiazine 1,1-dioxide				wikipedia	Chlorothiazide;	;beilstein	1084805;	;lincs	LSM-5942;	;kegg	C07461	D00519;	;formula	295.72300	C7H6ClN3O4S2;	;drugbank	DB00880;	;cas	58-94-6;	;patent	US2809194;	;pmid	2160536	3712385	10891117
chebi:68582				beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc		INKDLTCTMPDPQN-FFTXTBMESA-N	alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosamine	InChI=1S/C40H68N2O29/c1-9-19(49)23(53)26(56)37(61-9)67-31-16(8-46)66-36(18(42-12(4)48)33(31)70-39-28(58)25(55)21(51)13(5-43)64-39)71-34-22(52)14(6-44)65-40(29(34)59)68-30-15(7-45)63-35(60)17(41-11(3)47)32(30)69-38-27(57)24(54)20(50)10(2)62-38/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/t9-,10-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-,37-,38-,39-,40-/m0/s1	alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta	beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	Galb1-3(Fuca1-4)GlcNAcb1-3Galb1-4(Fuca1-3)GlcNAcb	beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	1040.96390	C40H68N2O29				pmid	19443021	25568069;	;formula	C40H68N2O29
chebi:96974				3-cyclohexyl-1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C23H40N6O4	APDMZOWNVCUUKT-WFXMLNOXSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3CCCCC3)N=N2)[C@@H](C)CO	InChI=1S/C23H40N6O4/c1-17-12-29(18(2)15-30)22(31)10-7-11-28-13-20(25-26-28)16-33-21(17)14-27(3)23(32)24-19-8-5-4-6-9-19/h13,17-19,21,30H,4-12,14-16H2,1-3H3,(H,24,32)/t17-,18-,21-/m0/s1	464.602		chebi:24995		lincs	LSM-8353;	;formula	C23H40N6O4
chebi:111405				[7-(difluoromethyl)-5-(4-methoxyphenyl)-3-pyrazolo[1,5-a]pyrimidinyl]-(1-piperidinyl)methanone		UXJKFVOSUYJJRU-UHFFFAOYSA-N	COC1=CC=C(C=C1)C2=NC3=C(C=NN3C(=C2)C(F)F)C(=O)N4CCCCC4	C20H20F2N4O2	386.396	InChI=1S/C20H20F2N4O2/c1-28-14-7-5-13(6-8-14)16-11-17(18(21)22)26-19(24-16)15(12-23-26)20(27)25-9-3-2-4-10-25/h5-8,11-12,18H,2-4,9-10H2,1H3				lincs	LSM-22861;	;formula	C20H20F2N4O2
chebi:93791				LSM-4308		C[N+]1(C2CC(CC1C3C2O3)OC(=O)[C@@H](CO)C4=CC=CC=C4)C	InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12?,13-,14?,15?,16?,17?/m0/s1	C18H24NO4	318.388	LZCOQTDXKCNBEE-RUTJIGONSA-N		chebi:61355		lincs	LSM-4308;	;formula	C18H24NO4
chebi:69968				3-acetoxylabda-8(20),13-dien-15-oic acid		[H][C@@]12CCC(=C)[C@H](CC\\C(C)=C\\C(O)=O)[C@@]1(C)CCC(OC(C)=O)C2(C)C	C22H34O4	InChI=1S/C22H34O4/c1-14(13-20(24)25)7-9-17-15(2)8-10-18-21(4,5)19(26-16(3)23)11-12-22(17,18)6/h13,17-19H,2,7-12H2,1,3-6H3,(H,24,25)/b14-13+/t17-,18-,19?,22+/m0/s1	362.50300	OMNJRQNCWHCCBZ-CJPMWSEESA-N				pmid	21226514;	;formula	C22H34O4
chebi:73184				2-amino-4-hydroxypteridine		C6H3N5OR2	Nc1nc(O)c2nc([*])c([*])nc2n1	a 2-amino-4-hydroxypteridine	161.12090		chebi:26374		formula	C6H3N5OR2
chebi:98288				2-[(3S,6aR,8S,10aR)-1-(cyclopentylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide		CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2CC3CCCC3)O	QGGFARYSPQJNIH-BURNTYAHSA-N	InChI=1S/C22H41N3O4/c1-24(2)11-5-10-23-22(27)12-19-8-9-20-21(29-19)16-28-15-18(26)14-25(20)13-17-6-3-4-7-17/h17-21,26H,3-16H2,1-2H3,(H,23,27)/t18-,19-,20+,21-/m0/s1	C22H41N3O4	411.579				lincs	LSM-9667;	;formula	C22H41N3O4
chebi:4937				Eupatoriopicrin		VWJYWGYJIDQUEG-DKDOXNMLSA-N	C\\C1=C/CC\\C(C)=C\\[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](C1)OC(=O)C(\\CO)=C\\CO	362.418	Eupatoriopicrin	C20H26O6	InChI=1S/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h6-7,9,16-18,21-22H,3-5,8,10-11H2,1-2H3/b12-9+,13-6+,15-7+/t16-,17-,18+/m1/s1		chebi:73011		cas	6856-01-5;	;kegg	C09442;	;knapsack	C00003278;	;formula	C20H26O6
chebi:103124				2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		ZSBYESKXZOGBOW-GXLIZGDTSA-N	C21H31N3O6	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCCOC	421.488	InChI=1S/C21H31N3O6/c1-24(2)11-20(27)23-13-4-5-17-15(8-13)16-9-14(10-19(26)22-6-7-28-3)29-18(12-25)21(16)30-17/h4-5,8,14,16,18,21,25H,6-7,9-12H2,1-3H3,(H,22,26)(H,23,27)/t14-,16-,18+,21+/m1/s1		chebi:22475		lincs	LSM-14469;	;formula	C21H31N3O6
chebi:128672				[(1R,2aS,8bS)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone		COC1=CC=CC(=C1)C(=O)N2C[C@@H]3[C@@H]([C@@H](N3CC4=CC=CC=C4Cl)CO)C5=CC=CC=C52	C26H25ClN2O3	InChI=1S/C26H25ClN2O3/c1-32-19-9-6-8-17(13-19)26(31)29-15-23-25(20-10-3-5-12-22(20)29)24(16-30)28(23)14-18-7-2-4-11-21(18)27/h2-13,23-25,30H,14-16H2,1H3/t23-,24+,25+/m1/s1	448.942	WOAUBZGAPTUEMV-DSITVLBTSA-N				lincs	LSM-40226;	;formula	C26H25ClN2O3
chebi:102719				N(6)-carbamoylmethyl-2'-deoxyadenosine		N(6)-carbamoylmethyldeoxyadenosine	N(6)-carbamoylmethyl-2'-deoxyadenosine	C12H16N6O4	InChI=1S/C12H16N6O4/c13-8(21)2-14-11-10-12(16-4-15-11)18(5-17-10)9-1-6(20)7(3-19)22-9/h4-7,9,19-20H,1-3H2,(H2,13,21)(H,14,15,16)/t6-,7+,9+/m0/s1	N-(9beta-D-2'-Deoxyribofuranosylpurin-6-yl)glycinamide	N(C=1N=CN=C2C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)C3)CC(=O)N	BLGGLLGDRXGJJC-LKEWCRSYSA-N	308.294	N(6)-(carbamoylmethyl)deoxyadenosine		chebi:29347	chebi:22475		cas	89014-18-6;	;pmid	22817898;	;formula	C12H16N6O4;	;reaxys	6536265
chebi:98005				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(oxane-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		384.468	CCNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2C(=O)C3CCOCC3)O	InChI=1S/C19H32N2O6/c1-2-20-18(23)9-15-3-4-16-17(27-15)12-26-11-14(22)10-21(16)19(24)13-5-7-25-8-6-13/h13-17,22H,2-12H2,1H3,(H,20,23)/t14-,15-,16+,17-/m1/s1	MWTQFHHONBVRQP-WCXIOVBPSA-N	C19H32N2O6				lincs	LSM-9384;	;formula	C19H32N2O6
chebi:64329				agmatidine		NC(=N)NCCCCNc1nc(=N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	N-(4-carbamimidamidobutyl)-4-imino-1-(beta-D-ribofuranosyl)-1,4-dihydropyrimidin-2-amine	C14H25N7O4	agm(2)C	InChI=1S/C14H25N7O4/c15-9-3-6-21(12-11(24)10(23)8(7-22)25-12)14(20-9)19-5-2-1-4-18-13(16)17/h3,6,8,10-12,22-24H,1-2,4-5,7H2,(H2,15,19,20)(H4,16,17,18)/t8-,10-,11-,12-/m1/s1	355.39280	NHQSDCRALZPVAJ-HJQYOEGKSA-N		chebi:23524		wikipedia	Agmatidine;	;pmid	22002222	21071406	22002223	20133752	20139989;	;formula	C14H25N7O4
chebi:109496				6-methoxy-2-oxo-N-(3-pyridinylmethyl)-1-benzopyran-3-carboxamide		InChI=1S/C17H14N2O4/c1-22-13-4-5-15-12(7-13)8-14(17(21)23-15)16(20)19-10-11-3-2-6-18-9-11/h2-9H,10H2,1H3,(H,19,20)	310.305	C17H14N2O4	COC1=CC2=C(C=C1)OC(=O)C(=C2)C(=O)NCC3=CN=CC=C3	BQQOIHBDAZKFTO-UHFFFAOYSA-N				lincs	LSM-20894;	;formula	C17H14N2O4
chebi:128547				(6R,7R,8R)-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C1[C@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)C3=NC=CN=C3)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F	InChI=1S/C24H21FN4O3/c25-18-3-1-2-17(10-18)15-4-6-16(7-5-15)23-20-12-28(13-22(31)29(20)21(23)14-30)24(32)19-11-26-8-9-27-19/h1-11,20-21,23,30H,12-14H2/t20-,21-,23+/m0/s1	432.448	C24H21FN4O3	RBGWWDWZZPGPAM-QNWVGRARSA-N				lincs	LSM-40101;	;formula	C24H21FN4O3
chebi:32989		chebi:7332	chebi:12678	chebi:21444		N(omega)-phosphohypotaurocyamine		2-(phosphonocarbamimidamido)ethanesulfinic acid	N-Phosphohypotaurocyamine	OS(=O)CCNC(=N)NP(O)(O)=O	231.16848	InChI=1S/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)	N(omega)-Phosphohypotaurocyamine	ZGZSALVJNJADDS-UHFFFAOYSA-N	C3H10N3O5PS				kegg	C03624;	;formula	C3H10N3O5PS
chebi:91446				6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyrimidinyl]amino]-3,4-dihydro-1H-quinolin-2-one		InChI=1S/C22H20F3N5O3S/c1-34(32,33)16-4-2-3-13(9-16)11-26-20-17(22(23,24)25)12-27-21(30-20)28-15-6-7-18-14(10-15)5-8-19(31)29-18/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,29,31)(H2,26,27,28,30)	HESLKTSGTIBHJU-UHFFFAOYSA-N	CS(=O)(=O)C1=CC=CC(=C1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)CC4	491.488	C22H20F3N5O3S				lincs	LSM-1200;	;formula	C22H20F3N5O3S
chebi:123663				N-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C29H39FN4O7S	606.708	InChI=1S/C29H39FN4O7S/c1-20-17-34(21(2)19-35)29(37)25-16-23(31-28(36)10-11-33-12-14-40-15-13-33)6-9-26(25)41-27(20)18-32(3)42(38,39)24-7-4-22(30)5-8-24/h4-9,16,20-21,27,35H,10-15,17-19H2,1-3H3,(H,31,36)/t20-,21-,27-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	NKFYFMCKJSWXRC-LGVUCKNBSA-N				lincs	LSM-35105;	;formula	C29H39FN4O7S
chebi:126463				1-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		InChI=1S/C36H53FN4O5/c1-25-21-41(26(2)24-42)35(43)32-20-31(39-36(44)38-30-15-13-29(37)14-16-30)17-18-33(32)46-27(3)10-8-9-19-45-34(25)23-40(4)22-28-11-6-5-7-12-28/h13-18,20,25-28,34,42H,5-12,19,21-24H2,1-4H3,(H2,38,39,44)/t25-,26+,27+,34+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4CCCCC4	LHPQGQHPHMSMSB-IAYPMUAMSA-N	640.830	C36H53FN4O5		chebi:24995		lincs	LSM-38027;	;formula	C36H53FN4O5
chebi:127386				1-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-3-cyclopentyl-1-ethylurea		373.490	HWKRYOWXXXZXJP-HSALFYBXSA-N	CCN(C[C@@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)NC3CCCC3	InChI=1S/C21H31N3O3/c1-3-23(21(27)22-17-11-7-8-12-17)13-18-20(16-9-5-4-6-10-16)19(14-25)24(18)15(2)26/h4-6,9-10,17-20,25H,3,7-8,11-14H2,1-2H3,(H,22,27)/t18-,19+,20-/m1/s1	C21H31N3O3				lincs	LSM-38944;	;formula	C21H31N3O3
chebi:42691				4-hydroxy-1,2,5-thiadiazole-3-carboxylic acid		4-hydroxy-1,2,5-thiadiazole-3-carboxylic acid	4-HYDROXY-1,2,5-THIADIAZOLE-3-CARBOXYLIC ACID	146.12566	InChI=1S/C3H2N2O3S/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)	C3H2N2O3S	FVZITYNLUYJDOE-UHFFFAOYSA-N	[H]OC(=O)c1nsnc1O[H]		chebi:48866		pdbechem	GBD;	;formula	C3H2N2O3S
chebi:42787				(2R,3R,4S)-2-(\{[(1R)-2-hydroxy-1-phenylethyl]amino\}methyl)pyrrolidine-3,4-diol		OGMKEJTXCCFISS-MROQNXINSA-N	(2R,3R,4S)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)PYRROLIDINE-3,4-DIOL	InChI=1S/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/t10-,11+,12+,13-/m1/s1	OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1	C13H20N2O3	252.30958				pdbechem	GB1;	;formula	C13H20N2O3
chebi:112216				N-cycloheptyl-2-(cyclohexylamino)-2-sulfanylideneacetamide		C15H26N2OS	InChI=1S/C15H26N2OS/c18-14(16-12-8-4-1-2-5-9-12)15(19)17-13-10-6-3-7-11-13/h12-13H,1-11H2,(H,16,18)(H,17,19)	C1CCCC(CC1)NC(=O)C(=S)NC2CCCCC2	282.446	FCRHAILQRHDOBX-UHFFFAOYSA-N		chebi:22475		lincs	LSM-23628;	;formula	C15H26N2OS
chebi:100383				2-cyclopropyl-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]acetamide		QQIOQVYYWJVUEN-SRVKXCTJSA-N	C1CC1CC(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC(F)(F)F	350.334	InChI=1S/C15H21F3N2O4/c16-15(17,18)8-19-13(22)6-10-3-4-11(12(7-21)24-10)20-14(23)5-9-1-2-9/h3-4,9-12,21H,1-2,5-8H2,(H,19,22)(H,20,23)/t10-,11-,12-/m0/s1	C15H21F3N2O4				lincs	LSM-11758;	;formula	C15H21F3N2O4
chebi:115021				3-(benzenesulfonyl)-2-imino-1-(2-oxolanylmethyl)-5-dipyrido[1,2-d:3',4'-f]pyrimidinone		C1CC(OC1)CN2C3=C(C=C(C2=N)S(=O)(=O)C4=CC=CC=C4)C(=O)N5C=CC=CC5=N3	C22H20N4O4S	436.486	YOBPVVQQTXGMLH-UHFFFAOYSA-N	InChI=1S/C22H20N4O4S/c23-20-18(31(28,29)16-8-2-1-3-9-16)13-17-21(26(20)14-15-7-6-12-30-15)24-19-10-4-5-11-25(19)22(17)27/h1-5,8-11,13,15,23H,6-7,12,14H2				lincs	LSM-26483;	;formula	C22H20N4O4S
chebi:66294				rediocide E		InChI=1S/C43H56O13/c1-22(2)19-32(46)51-28-13-9-10-14-31(45)52-30-18-17-29-40(30,49)37(47)39(21-44)35(53-39)33-36-42(50,38(5,48)20-25-15-16-27(28)23(25)3)34-24(4)41(29,33)56-43(54-34,55-36)26-11-7-6-8-12-26/h6-14,22-25,27-30,33-37,44,47-50H,15-21H2,1-5H3/b13-9-,14-10+/t23-,24+,25+,27-,28+,29+,30-,33-,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-/m0/s1	C43H56O13	780.89690	[H][C@@]12CC[C@H](C[C@@](C)(O)[C@]3(O)[C@H]4O[C@]5(O[C@@H]3[C@]3([H])[C@@H]6O[C@]6(CO)[C@@H](O)[C@]6(O)[C@H](CC[C@@]6([H])[C@@]3(O5)[C@@H]4C)OC(=O)\\C=C\\C=C/[C@H]1OC(=O)CC(C)C)c1ccccc1)[C@@H]2C	RTYNTVIIQWLHDN-UVJWMBKFSA-N		chebi:32955	chebi:37668	chebi:71989		pmid	16204992	14987064;	;formula	C43H56O13;	;reaxys	9983176
chebi:95279				1-[(3S,9S,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C35H45FN4O7S	684.820	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F	GEPQSEIVCGMSGO-BEXWAKDESA-N	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-35(43)37-28-11-6-5-7-12-28)15-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)48(44,45)30-16-13-27(36)14-17-30/h5-7,11-18,20,24-26,33,41H,8-10,19,21-23H2,1-4H3,(H2,37,38,43)/t24-,25-,26+,33-/m1/s1		chebi:24995		lincs	LSM-6612;	;formula	C35H45FN4O7S
chebi:124120				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		NQJCYDIBEOZMBZ-WHSLLNHNSA-N	C23H35N3O4	InChI=1S/C23H35N3O4/c1-15-13-26(16(2)14-27)23(29)19-11-18(9-10-20(19)30-21(15)12-24-3)25-22(28)17-7-5-4-6-8-17/h9-11,15-17,21,24,27H,4-8,12-14H2,1-3H3,(H,25,28)/t15-,16-,21-/m1/s1	417.543	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CNC)[C@H](C)CO				lincs	LSM-35562;	;formula	C23H35N3O4
chebi:88510				DG(18:0/20:2(11Z,14Z)/0:0)		Diacylglycerol	1-Stearoyl-2-eicosadienoyl-sn-glycerol	Diglyceride	DAG(38:2)	DG(18:0/20:2)	C41H76O5	DG(18:0/20:2n6)	Diacylglycerol(18:0/20:2w6)	DAG(18:0/20:2w6)	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	649.041	InChI=1S/C41H76O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,39,42H,3-10,12,14-16,18,20-38H2,1-2H3/b13-11-,19-17-/t39-/m0/s1	(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (11Z,14Z)-icosa-11,14-dienoate	Diacylglycerol(18:0/20:2)	KUZPKVPIXRZEFX-WGYNPVHSSA-N	DAG(18:0/20:2n6)	DAG(18:0/20:2)	DG(18:0/20:2w6)	Diacylglycerol(18:0/20:2n6)	DG(38:2)	Diacylglycerol(38:2)		chebi:18035		hmdb	HMDB07167;	;pmid	20671299;	;formula	C41H76O5
chebi:73886				UDP-alpha-D-apiose		UDP-D-apiose	InChI=1S/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/t6-,8-,9-,10+,11-,12-,14-/m1/s1	UDP-apiose	OC[C@@]1(O)CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O	uridine 5'-{3-[3-C-(hydroxymethyl)-alpha-D-erythrofuranosyl] dihydrogen diphosphate}	uridine 5'-(alpha-D-apio-D-furanosyl pyrophosphate)	C14H22N2O16P2	SYVORCSTSYHSPN-UXAZDEAISA-N	5'-O-[{[{[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]uridine	uridine 5'-(trihydrogen diphosphate), mono-D-apio-D-furanosyl ester	536.27580		chebi:15933		cas	20230-91-5;	;kegg	C01623;	;pmid	5689248	5749870	4393018	4333589	4373069	5737946;	;formula	C14H22N2O16P2;	;reaxys	906292
chebi:120800				8-[(1-cyclohexyl-5-tetrazolyl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol		C21H28FN5O	385.479	InChI=1S/C21H28FN5O/c22-16-8-6-15(7-9-16)21(28)12-18-10-11-19(13-21)26(18)14-20-23-24-25-27(20)17-4-2-1-3-5-17/h6-9,17-19,28H,1-5,10-14H2	LWEURLAVRKTZGX-UHFFFAOYSA-N	C1CCC(CC1)N2C(=NN=N2)CN3C4CCC3CC(C4)(C5=CC=C(C=C5)F)O				lincs	LSM-32243;	;formula	C21H28FN5O
chebi:11596				2-hydroxyglutarate(2-)		HWXBTNAVRSUOJR-UHFFFAOYSA-L	2-hydroxypentanedioate	146.09814	C5H6O5	OC(CCC([O-])=O)C([O-])=O	InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2	2-hydroxyglutarate		chebi:28965	chebi:132941		beilstein	5736650;	;reaxys	5736650;	;formula	C5H6O5;	;metacyc	2-HYDROXYGLUTARIC_ACID
chebi:37665				sarmentogenin		3beta,11alpha,14-trihydroxy-5beta-card-20(22)-enolide	InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-20(21)18(25)11-22(2)16(6-8-23(17,22)27)13-9-19(26)28-12-13/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18-,20-,21+,22-,23+/m1/s1	C23H34O5	C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	390.51310	FLMSQRUGSHIKCT-DDZQJACLSA-N	11-alpha-Hydroxydigitoxigenin		chebi:74634	chebi:36836		beilstein	96477;	;formula	C23H34O5;	;lipid_maps_instance	LMST01120024;	;cas	76-28-8;	;pmid	17396911	13003476	5796371	18933510	18642920;	;reaxys	96477
chebi:79				(-)-Arctigenin		(-)-Arctigenin	C21H24O6	InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1	NQWVSMVXKMHKTF-JKSUJKDBSA-N	COc1cc(C[C@@H]2[C@@H](Cc3ccc(OC)c(OC)c3)COC2=O)ccc1O	372.412				cas	7770-78-7;	;lincs	LSM-3183;	;kegg	C10545;	;knapsack	C00000609;	;formula	C21H24O6
chebi:20839				9-ribosylzeatin 5'-monophosphate		9-ribosylzeatin 5'-monophosphate		chebi:21865		formula	
chebi:5973				irisxanthone		InChI=1S/C20H20O11/c1-29-19-7(22)3-2-6-13(24)12-9(30-18(6)19)4-8(23)11(15(12)26)20-17(28)16(27)14(25)10(5-21)31-20/h2-4,10,14,16-17,20-23,25-28H,5H2,1H3/t10-,14-,16+,17-,20+/m1/s1	MTQVPZUZBBTLNO-HSLVGEKZSA-N	C20H20O11	(1S)-1,5-anhydro-1-(1,3,6-trihydroxy-5-methoxy-9-oxo-9H-xanthen-2-yl)-D-glucitol	COc1c(O)ccc2c1oc1cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c1c2=O	436.36620		chebi:51149	chebi:35618		kegg	C10067;	;formula	C20H20O11;	;cas	51419-56-8;	;reaxys	1413076;	;knapsack	C00002955;	;pmid	25204177
chebi:73212				1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol		PI(34:2)	835.05330	PIno(16:0/18:2)	Phosphatidylinositol(34:2)	Phosphatidylinositol(16:0/18:2)	(2R)-3-(hexadecanoyloxy)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate	PI(16:0/18:2)	PIno(16:0/18:2omega6)	BSNJSZUDOMPYIR-CUKLWHKZSA-N	PIno(34:2)	1-hexadecanoyl-2-linoleoyl-sn-glycero-3-phospho-D-myo-inositol	C43H79O13P	PI(16:0/18:2(9Z,12Z))	PI(16:0/18:2omega6)	1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(16:0/18:2omega6)	1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/b13-11-,18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	1-16:0-2-18:2-phosphatidylinositol	16:0-18:2-PI		chebi:64890		cas	88542-99-8;	;hmdb	HMDB09784;	;metacyc	CPD-8321;	;formula	C43H79O13P;	;lipid_maps_instance	LMGP06010959
chebi:127653				N-(2-aminophenyl)-4-[[[(2R,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		InChI=1S/C33H43N5O4/c1-22-18-38(23(2)21-39)32(40)17-26-16-27(36(3)4)14-15-30(26)42-31(22)20-37(5)19-24-10-12-25(13-11-24)33(41)35-29-9-7-6-8-28(29)34/h6-16,22-23,31,39H,17-21,34H2,1-5H3,(H,35,41)/t22-,23-,31-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@@H](C)CO	C33H43N5O4	573.727	ZBLCOVKAEUNWGN-BVXAZASISA-N		chebi:22702		lincs	LSM-39210;	;formula	C33H43N5O4
chebi:29556				chloroeremomycin		C73H88Cl2N10O26	CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)c(Cl)c2	1592.43700	XJHXLMVKYIVZTE-LOALFDMRSA-N	InChI=1S/C73H88Cl2N10O26/c1-26(2)14-38(79-7)64(96)84-54-56(91)30-9-12-42(36(74)16-30)106-44-18-32-19-45(60(44)111-71-61(58(93)57(92)46(25-86)108-71)110-49-24-73(6,78)63(95)28(4)105-49)107-43-13-10-31(17-37(43)75)59(109-48-23-72(5,77)62(94)27(3)104-48)55-69(101)83-53(70(102)103)35-20-33(87)21-41(89)50(35)34-15-29(8-11-40(34)88)51(66(98)85-55)82-67(99)52(32)81-65(97)39(22-47(76)90)80-68(54)100/h8-13,15-21,26-28,38-39,46,48-49,51-59,61-63,71,79,86-89,91-95H,14,22-25,77-78H2,1-7H3,(H2,76,90)(H,80,100)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,102,103)/t27-,28-,38+,39-,46+,48-,49-,51+,52+,53-,54+,55-,56+,57+,58-,59+,61+,62-,63-,71-,72-,73-/m0/s1	Chloroorienticin A		chebi:24396		pdbechem	VAX;	;kegg	C12014;	;formula	C73H88Cl2N10O26;	;cas	118395-73-6;	;pmid	25940955	11294642;	;knapsack	C00017622;	;reaxys	7926880
chebi:117666				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		FHYFYPZRCDKSKV-ZJXZHUIYSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	608.813	C35H52N4O5	InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27+,33+/m0/s1		chebi:24995		lincs	LSM-29115;	;formula	C35H52N4O5
chebi:83436				1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-)		C41H77O16P2	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	UJVUMTUBMCYKBK-JULCEDCESA-K	PtdIns(4)P-diC16 (3-)	887.98960	1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-)	PIP[4'](16:0/16:0)(3-)	InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)40(37(45)39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/p-3/t33-,36-,37+,38-,39-,40+,41+/m1/s1	1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)	(2R)-2,3-bis(hexadecanoyloxy)propyl (1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonatooxy)cyclohexyl phosphate		chebi:58178		reaxys	9542464;	;formula	C41H77O16P2
chebi:65297				phosphatidylcholine 30:6		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC 30:6	GPCho(30:6)	C38H64NO8P	PC(30:6)	phosphatidylcholine(30:6)		chebi:57643		formula	C38H64NO8P
chebi:75975				1-(beta-D-galactosyl)-N-octadecenoylsphingosine		octadecenoylgalactosylceramide	1-(D-galactosyl)-N-octadecenoylsphingosine	Galactosylceramide	18:1-GalC	C42H79NO8	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC([*])=O	725.5805294	1-O-beta-D-galactopyranosylceramide	ceramide beta-D-galactoside		chebi:18390		cas	85305-88-0;	;pmid	27485170;	;formula	C42H79NO8
chebi:80809				carthamidin		InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-4,6,11,16,18-20H,5H2/t11-/m0/s1	(2S)-5,6,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one	288.25220	6-hydroxynaringenin	Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)c(O)c(O)cc2O1	4',5,6,7-tetrahydroxy-flavanone	NPLTVGMLNDMOQE-NSHDSACASA-N	C15H12O6		chebi:38742		kegg	C16940;	;formula	C15H12O6;	;lipid_maps_instance	LMPK12140618;	;cas	479-54-9;	;pmid	24615525	24047498;	;reaxys	9941493
chebi:120050				6-ethoxy-2-[(4-fluorophenyl)methylthio]-1,3-benzothiazole		CCOC1=CC2=C(C=C1)N=C(S2)SCC3=CC=C(C=C3)F	C16H14FNOS2	319.420	InChI=1S/C16H14FNOS2/c1-2-19-13-7-8-14-15(9-13)21-16(18-14)20-10-11-3-5-12(17)6-4-11/h3-9H,2,10H2,1H3	TWVLWRDAHHQANL-UHFFFAOYSA-N				lincs	LSM-31493;	;formula	C16H14FNOS2
chebi:97254				2-[(3R,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		396.480	C1C[C@H]2[C@@H](COC[C@@H](CN2)O)O[C@H]1CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	UTTUQCGEIXLGEI-YUMYIRISSA-N	InChI=1S/C23H28N2O4/c26-19-13-24-21-11-10-20(29-22(21)15-28-14-19)12-23(27)25-18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,19-22,24,26H,10-15H2,(H,25,27)/t19-,20-,21+,22-/m1/s1	C23H28N2O4				lincs	LSM-8633;	;formula	C23H28N2O4
chebi:105529				3-(4-methoxyphenyl)-3-[[2-(4-methoxyphenyl)-1-oxoethyl]amino]propanoic acid		UDGBSSTULRPTIY-UHFFFAOYSA-N	InChI=1S/C19H21NO5/c1-24-15-7-3-13(4-8-15)11-18(21)20-17(12-19(22)23)14-5-9-16(25-2)10-6-14/h3-10,17H,11-12H2,1-2H3,(H,20,21)(H,22,23)	343.374	COC1=CC=C(C=C1)CC(=O)NC(CC(=O)O)C2=CC=C(C=C2)OC	C19H21NO5				lincs	LSM-16892;	;formula	C19H21NO5
chebi:95842				LSM-7221		CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)CC3=CN=CC=C3)C)[C@H](C)CO	487.614	JSQMQZOUAVKGAV-YCRNBWNJSA-N	InChI=1S/C25H33N3O5S/c1-5-7-20-9-10-24-22(12-20)33-23(18(2)15-28(19(3)17-29)34(24,31)32)16-27(4)25(30)13-21-8-6-11-26-14-21/h5-12,14,18-19,23,29H,13,15-17H2,1-4H3/t18-,19+,23+/m0/s1	C25H33N3O5S				lincs	LSM-7221;	;formula	C25H33N3O5S
chebi:122270				2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(2-methoxy-1-oxoethyl)amino]-2-oxanyl]-N-[(2-methoxyphenyl)methyl]acetamide		380.436	COCC(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CC(=O)NCC2=CC=CC=C2OC	InChI=1S/C19H28N2O6/c1-25-12-19(24)21-15-8-7-14(27-17(15)11-22)9-18(23)20-10-13-5-3-4-6-16(13)26-2/h3-6,14-15,17,22H,7-12H2,1-2H3,(H,20,23)(H,21,24)/t14-,15-,17+/m1/s1	PZSXLCWRMIJETI-INMHGKMJSA-N	C19H28N2O6				lincs	LSM-33713;	;formula	C19H28N2O6
chebi:38470				butoxycarboxim		InChI=1S/C7H14N2O4S/c1-5(6(2)14(4,11)12)9-13-7(10)8-3/h6H,1-4H3,(H,8,10)	222.26314	N-(methylcarbamoyloxy)-3-(methanesulfonyl)butan-2-imine	CTJBHIROCMPUKL-UHFFFAOYSA-N	CNC(=O)ON=C(C)C(C)S(C)(=O)=O	3-(Methylsulfonyl)-2-butanone O-(methylcarbamoyl)oxime	3-Mesylbutanone O-methylcarbamoyloxime	3-(Methylsulfonyl)-2-butanone O-((methylamino)carbonyl)oxime	Butoxycarboxime	C7H14N2O4S		chebi:23003		cas	34681-23-7;	;kegg	C18646;	;formula	C7H14N2O4S
chebi:89307				PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0)		PIno(40:6)	PIno(22:6w3/18:0)	C49H83O13P	Phosphatidylinositol(22:6w3/18:0)	1-Docosahexaenoyl-2-stearoyl-sn-glycero-3-phosphoinositol	PIno(22:6/18:0)	Phosphatidylinositol(22:6/18:0)	911.151	PI(40:6)	PI(22:6/18:0)	Phosphatidylinositol(22:6n3/18:0)	PIno(22:6n3/18:0)	Phosphatidylinositol(40:6)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O	QSUYYEJLNWCMIO-SIZJMFNESA-N	PI(22:6n3/18:0)	InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,27-25-,33-31-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	PI(22:6w3/18:0)	[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	1-(4Z,7Z,10Z,13Z,16Z,19Z-Docosahexaenoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09920;	;metacyc	Phosphatidylinositols;	;formula	C49H83O13P;	;pmid	20671299
chebi:94621				2-(4-aminophenyl)sulfonylguanidine		InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)	C7H10N4O2S	BRBKOPJOKNSWSG-UHFFFAOYSA-N	C1=CC(=CC=C1N)S(=O)(=O)N=C(N)N	214.246		chebi:35358		lincs	LSM-5563;	;formula	C7H10N4O2S
chebi:84757				beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-hexadecanoylsphinganine		LacCer(d18:0/16:0)	CBEYGTIUKNFYAE-XZBGNQMMSA-N	C46H89NO13	N-(hexadecanoyl)-1-beta-lactosyl-sphinganine	lactosyl-N-palmitoylsphingosine	N-[(2S,3R)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadecan-2-yl]hexadecanamide	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC	InChI=1S/C46H89NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h34-37,39-46,48-50,52-56H,3-33H2,1-2H3,(H,47,51)/t34-,35+,36+,37+,39-,40-,41+,42+,43+,44+,45+,46-/m0/s1	864.19780		chebi:133685	chebi:82926		formula	C46H89NO13;	;lipid_maps_instance	LMSP0501AB14
chebi:1277				(1S,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid		(1S,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid	QJYRAJSESKVEAE-SCZZXKLOSA-N	240.20938	O[C@@H]1C=CC=C([C@@H]1C(O)=O)C(=O)CCC(O)=O	InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10+/m1/s1	C11H12O6		chebi:11656		formula	C11H12O6
chebi:98247				LSM-9626		C30H35N3O5S2	581.749	InChI=1S/C30H35N3O5S2/c1-20-15-33(21(2)17-34)30(35)29-28(25-11-7-8-12-26(25)32(29)4)24-10-6-5-9-22(24)18-38-27(20)16-31(3)40(36,37)23-13-14-39-19-23/h5-14,19-21,27,34H,15-18H2,1-4H3/t20-,21+,27+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CSC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	XFTZCOPLMXQWPM-BUEREQSYSA-N		chebi:46867		lincs	LSM-9626;	;formula	C30H35N3O5S2
chebi:17133		chebi:4415	chebi:14117	chebi:23632		deoxylimonoic acid		C26H32O8	Deoxylimonic acid	{(3R,3aR,7aS)-3a-[(1R,6S,8aR)-1-furan-3-yl-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-isochromen-6-yl]-2,2-dimethyl-6-oxohexahydro-4H-furo[3,2-c]pyran-3-yl}acetic acid	NLNLACOJSWLNHE-DYNITIQCSA-N	[H][C@]12CC(=O)OC[C@@]1([C@@]1([H])CC[C@]3(C)C(CC(=O)O[C@@]3([H])c3ccoc3)=C1C)[C@@]([H])(CC(O)=O)C(C)(C)O2	472.52748	Deoxylimonate	InChI=1S/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8,12,16,18-19,23H,5,7,9-11,13H2,1-4H3,(H,27,28)/t16-,18-,19-,23-,25+,26+/m0/s1		chebi:25000	chebi:25384		cas	35606-75-8;	;kegg	C02027;	;formula	C26H32O8
chebi:24591		chebi:60934		hexuronate		hexuronate	hexuronates	hexuronides	hexuronide		chebi:33549		formula	
chebi:103228				N-[(4R,7S,8S)-5-[(4-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H32FN3O5/c1-16-13-30(25(32)19-6-8-20(27)9-7-19)17(2)15-35-23-11-10-21(28-18(3)31)12-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,31)/t16-,17+,24+/m0/s1	OZIBRDAYFOJMNO-OBWXTZQISA-N	485.549	C26H32FN3O5	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=C(C=C3)F		chebi:24995		lincs	LSM-14572;	;formula	C26H32FN3O5
chebi:132043				N-tetradecanoyltaurine(1-)		N-myristoyl-taurine(1-)	C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCC	334.496	N-tetradecanoyl-taurine	2-(tetradecanoylamino)ethane-1-sulfonate	N-tetradecanoyl-taurine(1-)	C16H32NO4S	XPZFMHCHEWYIGE-UHFFFAOYSA-M	N-myristoyltaurine(1-)	InChI=1S/C16H33NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15-22(19,20)21/h2-15H2,1H3,(H,17,18)(H,19,20,21)/p-1		chebi:132040		pmid	17116739;	;formula	C16H32NO4S
chebi:6029				Isomontanolide		LCVDISRHEKGNOL-TVCRMXSMSA-N	InChI=1S/C22H30O7/c1-7-11(2)19(24)27-15-10-21(5,26)14-9-8-12(3)16(14)18-17(15)22(6,20(25)28-18)29-13(4)23/h7-8,14-18,26H,9-10H2,1-6H3/b11-7-/t14-,15-,16+,17+,18-,21-,22-/m0/s1	406.470	C22H30O7	C\\C=C(\\C)C(=O)O[C@H]1C[C@](C)(O)[C@H]2CC=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12	Isomontanolide		chebi:37667		cas	38114-47-5;	;kegg	C09486;	;knapsack	C00003308;	;formula	C22H30O7
chebi:133376				13,14-dihydroprostaglandin F2alpha (1-)		LLQBSJQTCKVWTD-NFUXFLSFSA-M	InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,15-19,21-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t15-,16+,17+,18-,19+/m0/s1	[C@@H]1(CC[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\\CCCC([O-])=O	C20H35O5	355.490				formula	C20H35O5
chebi:68071				chrysogeside C		(2R,3E)-N-[(2S,3R,4E,8E)-1-(beta-D-glucopyranosyloxy)-3-hydroxy-9-methyltetradeca-4,8-dien-2-yl]-2-hydroxynonadec-3-enamide	InChI=1S/C40H73NO9/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-23-28-34(44)39(48)41-32(30-49-40-38(47)37(46)36(45)35(29-42)50-40)33(43)27-24-20-22-26-31(3)25-21-7-5-2/h23-24,26-28,32-38,40,42-47H,4-22,25,29-30H2,1-3H3,(H,41,48)/b27-24+,28-23+,31-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1	712.00890	CCCCCCCCCCCCCCC\\C=C\\[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CC\\C=C(/C)CCCCC	MPDYYYVKKXHAGJ-JAKQRLLBSA-N	C40H73NO9		chebi:83264		pmid	21381678;	;formula	C40H73NO9;	;reaxys	21559829
chebi:13497				UDP-alpha-D-glucosamine		N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O	InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1	uridine 5'-[3-(2-amino-2-deoxyglucopyranosyl) dihydrogen diphosphate]	C15H25N3O16P2	UDPglucosamine	CYKLRRKFBPBYEI-NQQHDEILSA-N	565.31700		chebi:35262		kegg	C02200;	;formula	C15H25N3O16P2
chebi:53767				chloramine T		Tosilcloramida sodica	N-Chloro-p-toluenesulfonamide sodium	Tosylchloramide sodium	Chloraseptine	Tosylchloramidum natricum	Sodium chloramine T	Sodium N-chloro-p-toluenesulfonamide	C7H7ClNNaO2S	Mannolite	Chlorazone	InChI=1S/C7H7ClNO2S.Na/c1-6-2-4-7(5-3-6)12(10,11)9-8;/h2-5H,1H3;/q-1;+1	Chlorina Aktivin	Heliogen	Chloralone	Tampules	Tosylchloramide sodique	Sodium p-toluenesulfonylchloramide	VDQQXEISLMTGAB-UHFFFAOYSA-N	Tolamine	[Na+].Cc1ccc(cc1)S(=O)(=O)[N-]Cl	Chlorasan	Chloramine-T	Chlorazan	Acti-chlore	Chlorazene	Chlorseptol	Sodium p-toluenesulfonchloramide	(N-Chloro-p-toluenesulfonamido)sodium	227.64400	Sodium tosylchloramide	sodium chloro[(4-methylphenyl)sulfonyl]azanide	Chlorozone	Multichlor	Tochlorine	Monochloramine T	Chloramine-t	Chlorosol				wikipedia	Chloramine_T;	;cas	127-65-1;	;kegg	D02445;	;formula	C7H7ClNNaO2S;	;beilstein	3599375;	;pmid	10513008	24195278	2758361	11601449	24213014;	;reaxys	3599375
chebi:111775				N-[[(2S,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO	NGTZGERAXWJDKM-BXTJHSDWSA-N	494.606	C23H34N4O6S	InChI=1S/C23H34N4O6S/c1-14-11-27(15(2)13-28)23(29)18-9-8-10-19(25(5)6)21(18)32-20(14)12-26(7)34(30,31)22-16(3)24-33-17(22)4/h8-10,14-15,20,28H,11-13H2,1-7H3/t14-,15+,20+/m0/s1		chebi:23665		lincs	LSM-23188;	;formula	C23H34N4O6S
chebi:100626				2-[(2R,4aS,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(dimethylamino)propyl]acetamide		482.596	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)NCCCN(C)C	C22H34N4O6S	CDAYNQARGBNMSE-KPFFTGBYSA-N	InChI=1S/C22H34N4O6S/c1-25(2)11-5-10-23-21(27)13-16-7-8-18-20(32-16)14-31-19-9-6-15(24-33(4,29)30)12-17(19)22(28)26(18)3/h6,9,12,16,18,20,24H,5,7-8,10-11,13-14H2,1-4H3,(H,23,27)/t16-,18+,20+/m1/s1		chebi:35358		lincs	LSM-12000;	;formula	C22H34N4O6S
chebi:27460		chebi:18762	chebi:410		(S)-6-O-methylnorlaudanosoline		(S)-3'-Hydroxycoclaurine	301.33710	(S)-6-O-Methylnorlaudanosoline	C17H19NO4	InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/t13-/m0/s1	RHMGJTZOFARRHB-ZDUSSCGKSA-N	COc1cc2CCN[C@@H](Cc3ccc(O)c(O)c3)c2cc1O	4-{[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}benzene-1,2-diol		chebi:35618		beilstein	4910287;	;kegg	C06517;	;formula	C17H19NO4
chebi:36113				3-hydroxy-2-phenylchromenylium		IYLGOENUAIGTQA-UHFFFAOYSA-O	223.24664	Oc1cc2ccccc2[o+]c1-c1ccccc1	InChI=1S/C15H10O2/c16-13-10-12-8-4-5-9-14(12)17-15(13)11-6-2-1-3-7-11/h1-10H/p+1	C15H11O2	3-hydroxy-2-phenylchromenylium		chebi:16366		beilstein	1378417;	;reaxys	1378417;	;formula	C15H11O2
chebi:74899				fluticasone furoate		furoate de fluticasone	C27H29F3O6S	InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1	XTULMSXFIHGYFS-VLSRWLAYSA-N	538.57600	furoato de fluticasona	GSK 685698	fluticasonum furoas	Veramyst	[H][C@@]12C[C@@H](C)[C@](OC(=O)c3ccco3)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	6alpha,9-difluoro-17beta-{[(fluoromethyl)sulfanyl]carbonyl}-11beta-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17alpha-yl 2-furoate	fluticasone furoate		chebi:77166	chebi:50856	chebi:51277		wikipedia	Fluticasone_furoate;	;pdbechem	GW6;	;kegg	D06315;	;formula	C27H29F3O6S;	;cas	397864-44-7;	;patent	WO2010016931	WO2011151625	US2009118495	WO2011151624	WO2012160338;	;pmid	21828231	23184737	23735179	22614920	23200625	23821392	23846316	22387656	23719680	23806459	23406601	23440247	22342538	23578031	23352226	23018908	22170807	23548539	23116485	23332861	22738148	23676578	22391079;	;reaxys	15686794
chebi:115274				N-[(4R,7R,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C23H33N3O5/c1-14-11-26(22(28)17-6-7-17)15(2)13-31-20-9-8-18(24-16(3)27)10-19(20)23(29)25(4)12-21(14)30-5/h8-10,14-15,17,21H,6-7,11-13H2,1-5H3,(H,24,27)/t14-,15-,21+/m1/s1	431.526	C23H33N3O5	OTZAREIZRHIYQA-PZPWOCDFSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CC3		chebi:24995		lincs	LSM-26731;	;formula	C23H33N3O5
chebi:131867				HDoHE(1-)		hydroxydocosahexaenoates	hydroxy-DHA anions	HDoHE anion	HDoHE anions		chebi:131864	chebi:131871		formula	
chebi:101198				(2R,3R,4R)-2-cyano-N-cyclohexyl-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]-1-azetidinecarboxamide		C25H29N3O3	419.517	UEJLJRRJJUOYFY-KMDXXIMOSA-N	InChI=1S/C25H29N3O3/c1-31-21-13-11-18(12-14-21)17-7-9-19(10-8-17)24-22(15-26)28(23(24)16-29)25(30)27-20-5-3-2-4-6-20/h7-14,20,22-24,29H,2-6,16H2,1H3,(H,27,30)/t22-,23-,24+/m0/s1	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)NC4CCCCC4)CO				lincs	LSM-12567;	;formula	C25H29N3O3
chebi:74680				5-methylaminomethyl-2-thiouridine 5'-monophosphate		CNCc1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O	LVNQROXSHGRCLA-FDDDBJFASA-N	383.31500	5-[(methylamino)methyl]-1-(5-O-phosphono-beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one	C11H18N3O8PS	InChI=1S/C11H18N3O8PS/c1-12-2-5-3-14(11(24)13-9(5)17)10-8(16)7(15)6(22-10)4-21-23(18,19)20/h3,6-8,10,12,15-16H,2,4H2,1H3,(H,13,17,24)(H2,18,19,20)/t6-,7-,8-,10-/m1/s1		chebi:39457		pdbechem	U8U;	;reaxys	6444942;	;formula	C11H18N3O8PS
chebi:85127				(2S)-7,4'-dihydroxy-8-geranylflavanone		InChI=1S/C25H28O4/c1-16(2)5-4-6-17(3)7-12-20-22(27)14-13-21-23(28)15-24(29-25(20)21)18-8-10-19(26)11-9-18/h5,7-11,13-14,24,26-27H,4,6,12,15H2,1-3H3/b17-7+/t24-/m0/s1	CC(C)=CCC\\C(C)=C\\Cc1c(O)ccc2C(=O)C[C@H](Oc12)c1ccc(O)cc1	(2S)-8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	Prostratol F	C25H28O4	392.48740	IJCCBLTVMMYSFZ-WAKDBBHESA-N		chebi:38749		knapsack	C00014185;	;formula	C25H28O4;	;reaxys	7147873
chebi:133827				tensyuic acid B		C(CCC(C(=C)C(O)=O)C(O)=O)CCC(OC)=O	ZMTXIFCPSXJBPW-UHFFFAOYSA-N	InChI=1S/C12H18O6/c1-8(11(14)15)9(12(16)17)6-4-3-5-7-10(13)18-2/h9H,1,3-7H2,2H3,(H,14,15)(H,16,17)	258.268	C12H18O6				formula	C12H18O6
chebi:76366				(3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA(4-)		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(S)-3-hydroxy-(6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA	(3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-coenzyme A(4-)	InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t33-,34+,38+,39+,40-,44+/m0/s1	(S)-3-hydroxy-(6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-coenzyme A(4-)	NNEPPYNERZEJEE-VUGYPBMHSA-J	C45H68N7O18P3S	1120.04400	(S)-3-hydroxy-(6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA(4-)		chebi:57318		formula	C45H68N7O18P3S
chebi:53632				poly(2,6-dimethyl-1,4-phenylene oxide) macromolecule		poly[oxy(2,6-dimethyl-1,4-phenylene)]	(C8H8O)n	poly(2,6-dimethyl-1,4-phenylene oxide)		chebi:53630		beilstein	8972815;	;formula	(C8H8O)n
chebi:28154		chebi:7537	chebi:21919		alpha-NeuGc-(2->8)-alpha-NeuGc-(2->8)-alpha-NeuGc-(2->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer		NeuGc-alpha2->8NeuGc-alpha2->8NeuGc2->3Gal-beta1->4Glc-beta1->1'Cer	1572.540	C64H107N4O40R	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	NeuGc-alpha2->8NeuGc-alpha2->8NeuGc2->3LacCer		chebi:36544		kegg	C06300;	;formula	C64H107N4O40R
chebi:114187				4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enyl-1-piperazinyl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide		435.603	LBLDMHBSVIVJPM-YZIHRLCOSA-N	InChI=1S/C27H37N3O2/c1-6-16-29-18-21(5)30(19-20(29)4)26(24-10-9-11-25(31)17-24)22-12-14-23(15-13-22)27(32)28(7-2)8-3/h6,9-15,17,20-21,26,31H,1,7-8,16,18-19H2,2-5H3/t20-,21+,26-/m1/s1	C27H37N3O2	CCN(CC)C(=O)C1=CC=C(C=C1)[C@H](C2=CC(=CC=C2)O)N3C[C@H](N(C[C@@H]3C)CC=C)C				lincs	LSM-25632;	;formula	C27H37N3O2
chebi:86730				lignin cw compound-2036		JGKUQYPIDUJTHD-ROUUACIJSA-N	InChI=1S/C20H18O8/c1-27-15-6-9(3-4-13(15)21)17-11-8-14(22)16(28-2)7-10(11)5-12(19(23)24)18(17)20(25)26/h3-8,17-18,21-22H,1-2H3,(H,23,24)(H,25,26)/t17-,18-/m0/s1	C20H18O8	COC=1C=C(C=CC1O)[C@H]2C=3C=C(C(=CC3C=C([C@@H]2C(O)=O)C(O)=O)OC)O	386.10016753599996				formula	C20H18O8
chebi:113383				1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		ZODITPIVHHGZAH-NPPFBWRTSA-N	488.581	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3OC)N=N2)[C@@H](C)CO	InChI=1S/C24H36N6O5/c1-17-12-30(18(2)15-31)23(32)10-7-11-29-13-19(26-27-29)16-35-22(17)14-28(3)24(33)25-20-8-5-6-9-21(20)34-4/h5-6,8-9,13,17-18,22,31H,7,10-12,14-16H2,1-4H3,(H,25,33)/t17-,18-,22+/m0/s1	C24H36N6O5		chebi:24995		lincs	LSM-24793;	;formula	C24H36N6O5
chebi:79294				(3R)-3,21-dihydroxyhenicosanoic acid		(3R)-3,21-dihydroxyhenicosanoic acid	IYEIGJVVRFAXMM-HXUWFJFHSA-N	InChI=1S/C21H42O4/c22-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-20(23)19-21(24)25/h20,22-23H,1-19H2,(H,24,25)/t20-/m1/s1	C21H42O4	OCCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O	358.55580		chebi:15904	chebi:61355	chebi:10615	chebi:35972		formula	C21H42O4
chebi:118767				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-1,3-benzodioxole-5-carboxamide		C24H26N2O7	InChI=1S/C24H26N2O7/c1-30-17-5-2-15(3-6-17)12-25-23(28)11-18-7-8-19(22(13-27)33-18)26-24(29)16-4-9-20-21(10-16)32-14-31-20/h2-10,18-19,22,27H,11-14H2,1H3,(H,25,28)(H,26,29)/t18-,19-,22+/m0/s1	COC1=CC=C(C=C1)CNC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	SJKHPSVPSLXDSV-CNNODRBYSA-N	454.473				lincs	LSM-30216;	;formula	C24H26N2O7
chebi:65859				(2S)-eriodictoyl-7-O-beta-D-glucopyranosiduronic acid		(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranosiduronic acid	YSORAXGDTRAEMV-CGXGPNJMSA-N	464.37630	C21H20O12	InChI=1S/C21H20O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-5,13,16-19,21-24,26-28H,6H2,(H,29,30)/t13-,16-,17-,18+,19-,21+/m0/s1	O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1		chebi:48024	chebi:15341	chebi:38739		reaxys	9239385;	;formula	C21H20O12;	;pmid	12130858
chebi:67148				2-hydroxybenzoyl-CoA(4-)		883.60800	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O	C28H36N7O18P3S	o-hydroxybenzoyl-CoA(4-)	salicoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1	o-hydroxybenzoyl-coenzyme A(4-)	YTKKDFTVSNSVEE-TYHXJLICSA-J	2-hydroxybenzoyl-CoA	salicoyl-coenzyme A(4-)	salicoyl-CoA tetraanion		chebi:58342		formula	C28H36N7O18P3S
chebi:48715				7alpha,12alpha,24-trihydroxy-5beta-cholestan-3-one		7alpha,24-dihydroxy-5beta-cholestan-3-one	InChI=1S/C27H46O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-17,19-25,29-31H,6-14H2,1-5H3/t16-,17+,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1	C27H46O4	OESDJUYDQFBVDE-DEPJWOTISA-N	434.65174	5beta-cholestan-7alpha,12alpha,24-triol-3-one	[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)C(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2		chebi:47788		formula	C27H46O4;	;lipid_maps_instance	LMST04030172
chebi:123546				N-[(2S,3R,6R)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(2-pyridinyl)acetamide		C1C[C@H]([C@H](O[C@H]1CCNS(=O)(=O)C2=CC=CC(=C2)F)CO)NC(=O)CC3=CC=CC=N3	451.514	C21H26FN3O5S	OMLBRAKSFMXGRQ-MISYRCLQSA-N	InChI=1S/C21H26FN3O5S/c22-15-4-3-6-18(12-15)31(28,29)24-11-9-17-7-8-19(20(14-26)30-17)25-21(27)13-16-5-1-2-10-23-16/h1-6,10,12,17,19-20,24,26H,7-9,11,13-14H2,(H,25,27)/t17-,19-,20-/m1/s1				lincs	LSM-34988;	;formula	C21H26FN3O5S
chebi:62454				alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc		2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcalpha	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-13(29-8(2)34)19(40)16(37)10(4-31)46-26)18(39)12(6-33)47-28(24)48-22-14(30-9(3)35)25(43)45-11(5-32)17(22)38/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18-,19+,20+,21-,22+,23-,24+,25-,26+,27-,28-/m0/s1	OEMMSBBXHGIOBY-NPSXSSTCSA-N	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc	C28H48N2O20	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosamine	GalNAcalpha1,3(Fucalpha1,2)Galbeta1,3GalNAcalpha	blood group A antigen type 3	732.68210		chebi:61635		pmid	7800218	24749871	2458640	2136356;	;formula	C28H48N2O20
chebi:129946				1-[(2S,3R)-2-(hydroxymethyl)-3-[4-(3-methylphenyl)phenyl]-1-methylsulfonyl-1,6-diazaspiro[3.3]heptan-6-yl]-1-propanone		C23H28N2O4S	CCC(=O)N1CC2(C1)[C@@H]([C@H](N2S(=O)(=O)C)CO)C3=CC=C(C=C3)C4=CC(=CC=C4)C	InChI=1S/C23H28N2O4S/c1-4-21(27)24-14-23(15-24)22(20(13-26)25(23)30(3,28)29)18-10-8-17(9-11-18)19-7-5-6-16(2)12-19/h5-12,20,22,26H,4,13-15H2,1-3H3/t20-,22-/m1/s1	FPWPEMULKRPRSL-IFMALSPDSA-N	428.546				lincs	LSM-41497;	;formula	C23H28N2O4S
chebi:114761				5-methyl-4-phenyl-N-(thiophen-2-ylmethylideneamino)-2-thiazolamine		AWDSAJYBMPMVJZ-UHFFFAOYSA-N	C15H13N3S2	299.417	CC1=C(N=C(S1)NN=CC2=CC=CS2)C3=CC=CC=C3	InChI=1S/C15H13N3S2/c1-11-14(12-6-3-2-4-7-12)17-15(20-11)18-16-10-13-8-5-9-19-13/h2-10H,1H3,(H,17,18)				lincs	LSM-26223;	;formula	C15H13N3S2
chebi:129800				4-[4-[(6R,7R,8R)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile		InChI=1S/C27H29N3O3/c28-14-18-6-8-19(9-7-18)20-10-12-21(13-11-20)26-23-15-29(16-25(32)30(23)24(26)17-31)27(33)22-4-2-1-3-5-22/h6-13,22-24,26,31H,1-5,15-17H2/t23-,24-,26+/m0/s1	C27H29N3O3	C1CCC(CC1)C(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N	443.538	CDFZCHJOWIFRLR-KYPHJKQUSA-N		chebi:18379		lincs	LSM-41351;	;formula	C27H29N3O3
chebi:124599				3-cyclohexyl-1-[[(2R,3R)-10-[[(4-fluoroanilino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		InChI=1S/C30H40FN5O5/c1-19-16-36(20(2)18-37)28(38)24-10-7-11-25(34-29(39)32-23-14-12-21(31)13-15-23)27(24)41-26(19)17-35(3)30(40)33-22-8-5-4-6-9-22/h7,10-15,19-20,22,26,37H,4-6,8-9,16-18H2,1-3H3,(H,33,40)(H2,32,34,39)/t19-,20-,26+/m1/s1	C30H40FN5O5	569.669	QHNRKRROJRNDSD-KYTVRQNUSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO				lincs	LSM-36041;	;formula	C30H40FN5O5
chebi:58352				2-hydroxypropyl phosphate(2-)		2-hydroxypropyl phosphate	1-(phosphonatooxy)propan-2-ol	2-hydroxypropyl phosphate dianion	154.05840	PDKDLYHHQBVFJL-UHFFFAOYSA-L	CC(O)COP([O-])([O-])=O	C3H7O5P	InChI=1S/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-2				formula	C3H7O5P
chebi:130389				2-cyclopropyl-1-[(2S,3R)-1-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		394.483	C24H27FN2O2	TWVMRGSVCHLTGK-FYYLOGMGSA-N	InChI=1S/C24H27FN2O2/c25-20-8-4-5-18(11-20)13-27-21(14-28)23(19-6-2-1-3-7-19)24(27)15-26(16-24)22(29)12-17-9-10-17/h1-8,11,17,21,23,28H,9-10,12-16H2/t21-,23-/m1/s1	C1CC1CC(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CC(=CC=C4)F)CO)C5=CC=CC=C5				lincs	LSM-41938;	;formula	C24H27FN2O2
chebi:3474				Caulophylline		InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3	204.269	CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	CULUKMPMGVXCEI-UHFFFAOYSA-N	Caulophylline	N-Methylcytisine	C12H16N2O				cas	486-86-2;	;kegg	C10760;	;knapsack	C00002216;	;formula	C12H16N2O
chebi:104054				1-[(2,6-dichlorophenyl)methyl]-N,N-dimethyl-4-pyridin-1-iumamine		282.189	C14H15Cl2N2	CN(C)C1=CC=[N+](C=C1)CC2=C(C=CC=C2Cl)Cl	NWEBNKIPPPLMNS-UHFFFAOYSA-N	InChI=1S/C14H15Cl2N2/c1-17(2)11-6-8-18(9-7-11)10-12-13(15)4-3-5-14(12)16/h3-9H,10H2,1-2H3/q+1		chebi:23697		lincs	LSM-15412;	;formula	C14H15Cl2N2
chebi:103032				2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		540.605	InChI=1S/C28H29FN2O6S/c1-17(18-5-3-2-4-6-18)30-27(33)15-21-14-24-23-13-20(9-12-25(23)37-28(24)26(16-32)36-21)31-38(34,35)22-10-7-19(29)8-11-22/h2-13,17,21,24,26,28,31-32H,14-16H2,1H3,(H,30,33)/t17-,21-,24+,26-,28-/m0/s1	C28H29FN2O6S	SUQCIPRCFCPKOO-WINGKJCMSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F		chebi:35358		lincs	LSM-14378;	;formula	C28H29FN2O6S
chebi:129688				4-[4-[(6S,7R,8R)-8-(hydroxymethyl)-2-oxo-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile		389.448	DEKGAOOYVBFWKT-ZRCGQRJVSA-N	InChI=1S/C23H23N3O3/c1-2-21(28)25-12-19-23(20(14-27)26(19)22(29)13-25)18-9-7-17(8-10-18)16-5-3-15(11-24)4-6-16/h3-10,19-20,23,27H,2,12-14H2,1H3/t19-,20+,23-/m1/s1	CCC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N	C23H23N3O3		chebi:18379		lincs	LSM-41239;	;formula	C23H23N3O3
chebi:61953				alpha-maltohexaose		InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,36-/m1/s1	alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose	OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	990.85890	OCIBBXPLUVYKCH-QXVNYKTNSA-N	alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp	C36H62O31	alpha-maltohexaose				metacyc	MALTOHEXAOSE;	;formula	C36H62O31;	;reaxys	4838022
chebi:128771				N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methoxyethyl)-3-pyridinecarboxamide		397.468	QFILVVKSXIQKON-ACRUOGEOSA-N	CC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(CCOC)C(=O)C3=CN=CC=C3	C22H27N3O4	InChI=1S/C22H27N3O4/c1-16(27)25-19(21(20(25)15-26)17-7-4-3-5-8-17)14-24(11-12-29-2)22(28)18-9-6-10-23-13-18/h3-10,13,19-21,26H,11-12,14-15H2,1-2H3/t19-,20-,21-/m0/s1				lincs	LSM-40323;	;formula	C22H27N3O4
chebi:86525				ceramide phosphoethanolamine (36:2)		C38H75N2O6P	PE-Cer(36:2)	NCCOP(O)(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	686.5363		chebi:73204		pmid	25502724;	;formula	C38H75N2O6P
chebi:82324				3,9-Dinitrofluoranthene		InChI=1S/C16H8N2O4/c19-17(20)9-4-5-10-11-2-1-3-13-15(18(21)22)7-6-12(16(11)13)14(10)8-9/h1-8H	292.24570	[O-][N+](=O)c1ccc-2c(c1)-c1ccc([N+]([O-])=O)c3cccc-2c13	FGDKXSJXYFAHHH-UHFFFAOYSA-N	C16H8N2O4				cas	22506-53-2;	;kegg	C19235;	;formula	C16H8N2O4
chebi:80995				3-Alkylmalic acid		C4H5O5	OC(C([*])C(O)=O)C(O)=O	133.07950				kegg	C17264;	;formula	C4H5O5
chebi:129796				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		InChI=1S/C25H33N3O7S/c1-16-11-28(17(2)14-29)25(30)19-6-5-7-20(26-36(4,31)32)24(19)35-23(16)13-27(3)12-18-8-9-21-22(10-18)34-15-33-21/h5-10,16-17,23,26,29H,11-15H2,1-4H3/t16-,17-,23+/m1/s1	519.612	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	LOSHTFMJKXKCOQ-QZMQVMSPSA-N	C25H33N3O7S		chebi:35358		lincs	LSM-41347;	;formula	C25H33N3O7S
chebi:116556				N-(4-acetylphenyl)-4-[[3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide		CC(=O)C1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)NC=CC(=O)C3=CC=C(C=C3)F	InChI=1S/C23H19FN2O4S/c1-16(27)17-4-8-21(9-5-17)26-31(29,30)22-12-10-20(11-13-22)25-15-14-23(28)18-2-6-19(24)7-3-18/h2-15,25-26H,1H3	C23H19FN2O4S	ISMBVCFQNZNCEW-UHFFFAOYSA-N	438.473		chebi:76224		lincs	LSM-28011;	;formula	C23H19FN2O4S
chebi:108716				1-[[(2R,3R)-9-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		ICEMUJZXENLAMO-FXZPAHAQSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO	C35H45N5O5	InChI=1S/C35H45N5O5/c1-23-20-40(24(2)22-41)33(42)19-26-18-28(37-34(43)36-27-12-5-4-6-13-27)16-17-31(26)45-32(23)21-39(3)35(44)38-30-15-9-11-25-10-7-8-14-29(25)30/h7-11,14-18,23-24,27,32,41H,4-6,12-13,19-22H2,1-3H3,(H,38,44)(H2,36,37,43)/t23-,24+,32+/m1/s1	615.764				lincs	LSM-20115;	;formula	C35H45N5O5
chebi:47177				3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-(4-sulfamoylphenyl)-1-benzofuran-6-sulfonamide		VSYGXLAJQDAWCZ-UHFFFAOYSA-N	3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID (4-SULFAMOYL-PHENYL)-AMIDE	[H]Oc1c(Br)c([H])c(c([H])c1Br)C(=O)c1c(oc2c([H])c(c([H])c([H])c12)S(=O)(=O)N([H])c1c([H])c([H])c(c([H])c1[H])S(=O)(=O)N([H])[H])C([H])([H])C([H])([H])[H]	3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-(4-sulfamoylphenyl)-1-benzofuran-6-sulfonamide	InChI=1S/C23H18Br2N2O7S2/c1-2-19-21(22(28)12-9-17(24)23(29)18(25)10-12)16-8-7-15(11-20(16)34-19)36(32,33)27-13-3-5-14(6-4-13)35(26,30)31/h3-11,27,29H,2H2,1H3,(H2,26,30,31)	C23H18Br2N2O7S2	658.33830		chebi:35358		pdbechem	892;	;formula	C23H18Br2N2O7S2
chebi:122428				4-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		413.443	C22H24FN3O4	C1=C[C@H]([C@@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F	PELUPFPZEXCELD-ZCNNSNEGSA-N	InChI=1S/C22H24FN3O4/c23-17-3-1-16(2-4-17)22(29)26-19-6-5-18(30-20(19)14-27)13-21(28)25-12-9-15-7-10-24-11-8-15/h1-8,10-11,18-20,27H,9,12-14H2,(H,25,28)(H,26,29)/t18-,19+,20-/m0/s1				lincs	LSM-33871;	;formula	C22H24FN3O4
chebi:110010				1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		456.539	C23H32N6O4	LAMQXQQGALMYJX-FTRWYGJKSA-N	InChI=1S/C23H32N6O4/c1-14(2)27-23(32)28(5)11-20-15(3)10-29(16(4)12-30)22(31)19-6-17(9-26-21(19)33-20)18-7-24-13-25-8-18/h6-9,13-16,20,30H,10-12H2,1-5H3,(H,27,32)/t15-,16-,20-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO		chebi:35618		lincs	LSM-21437;	;formula	C23H32N6O4
chebi:105181				3-[(4-methoxyphenyl)sulfonylamino]-N-(phenylmethyl)propanamide		QALLGHGEBNUBRQ-UHFFFAOYSA-N	C17H20N2O4S	COC1=CC=C(C=C1)S(=O)(=O)NCCC(=O)NCC2=CC=CC=C2	InChI=1S/C17H20N2O4S/c1-23-15-7-9-16(10-8-15)24(21,22)19-12-11-17(20)18-13-14-5-3-2-4-6-14/h2-10,19H,11-13H2,1H3,(H,18,20)	348.418				lincs	LSM-16544;	;formula	C17H20N2O4S
chebi:8080				phentermine		149.23284	phenterminum	C10H15N	phentermine	DHHVAGZRUROJKS-UHFFFAOYSA-N	CC(C)(N)Cc1ccccc1	fentermina	alpha,alpha-Dimethylphenethylamine	InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3	2-methyl-1-phenylpropan-2-amine		chebi:32877		wikipedia	Phentermine;	;beilstein	0970319;	;lincs	LSM-4174;	;kegg	C07438	D05458;	;formula	C10H15N;	;drugbank	DB00191;	;cas	122-09-8;	;patent	US2408345	US2590079
chebi:73104				O-(17-carboxyheptadecanoyl)carnitine		ULCCGBCYWCYNIC-UHFFFAOYSA-N	InChI=1S/C25H47NO6/c1-26(2,3)21-22(20-24(29)30)32-25(31)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23(27)28/h22H,4-21H2,1-3H3,(H-,27,28,29,30)	3-[(17-carboxyheptadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate	C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC(O)=O	3-[(17-carboxyheptadecanoyl)oxy]-4-(trimethylammonio)butanoate	457.64380	17-carboxyheptadecanoylcarnitine	C25H47NO6		chebi:33308	chebi:17387		pmid	23315938;	;formula	C25H47NO6
chebi:85090				(3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA(4-)		(3trans,5cis,8cis,11cis,14cis)-eicosapentaenoyl-CoA(4-)	(3E,5Z,8Z,11Z,14Z)-eicosapentaenoyl-CoA	1047.94000	C41H60N7O17P3S	(3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-coenzyme A(4-)	(3E,5Z,8Z,11Z,14Z)-eicosapentaenoyl-coenzyme A(4-)	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	PHIGJHMEMQBUMA-MHBLKGGESA-J	(3E,5Z,8Z,11Z,14Z)-eicosapentaenoyl-CoA(4-)	InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-20,28-30,34-36,40,51-52H,4-7,10,13,16,21-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,15-14-,18-17-,20-19+/t30-,34-,35-,36+,40-/m1/s1		chebi:77330	chebi:83139		formula	C41H60N7O17P3S
chebi:4806				(-)-epigallocatechin 3-gallate		WMBWREPUVVBILR-WIYYLYMNSA-N	EGCG	(-)-epigallocatechin-3-O-gallate	458.37170	Epigallocatechin 3-gallate	(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate	[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate	C22H18O11	Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1	InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1		chebi:37576		wikipedia	Epigallocatechin_gallate;	;lincs	LSM-5661;	;kegg	C09731;	;formula	C22H18O11;	;lipid_maps_instance	LMPK12030005;	;cas	989-51-5;	;patent	US2012309821	CN102763743	CN102600212;	;pdbechem	KDH;	;knapsack	C00000958;	;pmid	14633667	21080642	22300765	19113837	19784588	21434603	17157668	19539611	18665171	15950188	18716169	19928918	15024383;	;beilstein	3658838;	;hmdb	HMDB03153;	;reaxys	67944
chebi:15384		chebi:18466	chebi:14506	chebi:6463		limonene		136.23404	(+-)-(RS)-limonene	Kautschin	1,8-p-menthadiene	Dipentene	1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene	dl-Limonene	Limonene	limonene	CC(=C)C1CCC(C)=CC1	XMGQYMWWDOXHJM-UHFFFAOYSA-N	Cajeputene	(+/-)-limonene	4-isopropenyl-1-methylcyclohexene	p-mentha-1,8-diene	1-methyl-4-(1-methylethenyl)cyclohexene	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3	C10H16				um-bbd_compid	c0626;	;kegg	C06078;	;formula	C10H16;	;cas	138-86-3	7705-14-8;	;reaxys	774123;	;knapsack	C00003043	C00000823
chebi:78873				1-alkylglycero-3-phosphoinositol(1-)		OC(CO[*])COP([O-])(=O)OC1C(O)C(O)C(O)C(O)C1O	C9H17O11PR		chebi:78871		formula	C9H17O11PR
chebi:106904				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C	579.754	UJYZNBPSVBHVBP-IMIIHFCZSA-N	InChI=1S/C28H45N5O6S/c1-20-15-33(21(2)18-34)28(35)24-14-23(30(4)5)11-12-25(24)39-22(3)10-8-9-13-38-26(20)16-32(7)40(36,37)27-17-31(6)19-29-27/h11-12,14,17,19-22,26,34H,8-10,13,15-16,18H2,1-7H3/t20-,21+,22-,26+/m0/s1	C28H45N5O6S		chebi:24995		lincs	LSM-18258;	;formula	C28H45N5O6S
chebi:95400				N-(2-aminophenyl)-4-[[[(2R,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@@H](C)CO	559.700	C32H41N5O4	QVMJLFZOFFUGMH-DGIFUFQNSA-N	InChI=1S/C32H41N5O4/c1-21-17-37(22(2)20-38)32(40)26-16-25(35(3)4)14-15-29(26)41-30(21)19-36(5)18-23-10-12-24(13-11-23)31(39)34-28-9-7-6-8-27(28)33/h6-16,21-22,30,38H,17-20,33H2,1-5H3,(H,34,39)/t21-,22+,30+/m1/s1		chebi:22702		lincs	LSM-6779;	;formula	C32H41N5O4
chebi:2365		chebi:158341		(+)-abscisic acid		abscisin II	Abscisic acid	ABA	(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid	2-cis,4-trans-abscisic acid	264.31690	(+)-(S)-ABA	(S)-(+)-abscisic acid	C15H20O4	CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\\C(O)=O	(7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid	InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1	(+)-Abscisic acid	(+)-S-ABA	JLIDBLDQVAYHNE-YKALOCIXSA-N		chebi:22152		wikipedia	Abscisic_acid;	;cas	21293-29-8;	;kegg	C06082;	;hmdb	HMDB35140;	;formula	C15H20O4;	;lipid_maps_instance	LMPR0103050001;	;beilstein	4190247	2130328;	;pmid	10915053	12114582	16169217	19956245	19898420	17582774	17741533;	;knapsack	C00000134;	;reaxys	2130328
chebi:79922				2-Methyl-5alpha-androst-2-en-17beta-ol acetate		CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=C(C)C[C@]4(C)[C@H]3CC[C@]12C	C22H34O2	InChI=1S/C22H34O2/c1-14-5-6-16-7-8-17-18-9-10-20(24-15(2)23)21(18,3)12-11-19(17)22(16,4)13-14/h5,16-20H,6-13H2,1-4H3/t16-,17+,18+,19+,20+,21+,22+/m1/s1	330.50420	BNUOBHYLRSENSB-BHXFFAOXSA-N				kegg	C15421;	;formula	C22H34O2
chebi:126848				LSM-38411		InChI=1S/C22H26N2O3S/c1-3-4-16-7-10-20-19(13-16)22-18(21(14-25)23-20)11-12-24(22)28(26,27)17-8-5-15(2)6-9-17/h3-10,13,18,21-23,25H,11-12,14H2,1-2H3/t18-,21+,22-/m0/s1	C22H26N2O3S	CC=CC1=CC2=C(C=C1)N[C@@H]([C@H]3[C@@H]2N(CC3)S(=O)(=O)C4=CC=C(C=C4)C)CO	398.520	OOFBFCVUWHAFML-BWAGFHJFSA-N				lincs	LSM-38411;	;formula	C22H26N2O3S
chebi:66960				olivetol		5-n-pentylresorcinol	InChI=1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3	5-n-amylresorcinol	180.24350	5-pentylbenzene-1,3-diol	C11H16O2	CCCCCc1cc(O)cc(O)c1	5-(1-pentyl)resorcinol	3,5-dihydroxyamylbenzene	5-pentylresorcinol	5-pentyl-1,3-benzenediol	IRMPFYJSHJGOPE-UHFFFAOYSA-N				wikipedia	Olivetol;	;agr	IND43618541;	;formula	C11H16O2;	;cas	500-66-3;	;reaxys	908277;	;pmid	22802619	19454282	6512535;	;metacyc	CPD-11505
chebi:116608				1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methyl-3-furanyl)-1,2,4-triazol-3-yl]thio]ethanone		CCN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)Cl)C3=C(OC=C3)C	KNNMQRKLCDJAEQ-UHFFFAOYSA-N	InChI=1S/C17H16ClN3O2S/c1-3-21-16(14-8-9-23-11(14)2)19-20-17(21)24-10-15(22)12-4-6-13(18)7-5-12/h4-9H,3,10H2,1-2H3	361.848	C17H16ClN3O2S		chebi:76224		lincs	LSM-28063;	;formula	C17H16ClN3O2S
chebi:98130				1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(2-fluorophenyl)urea		RREKHFLFIWGNNG-GODDJFOZSA-N	485.506	C1COCCN1C(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	InChI=1S/C25H28FN3O6/c26-19-3-1-2-4-20(19)28-25(32)27-15-5-6-21-17(11-15)18-12-16(34-22(14-30)24(18)35-21)13-23(31)29-7-9-33-10-8-29/h1-6,11,16,18,22,24,30H,7-10,12-14H2,(H2,27,28,32)/t16-,18-,22-,24+/m0/s1	C25H28FN3O6				lincs	LSM-9509;	;formula	C25H28FN3O6
chebi:125647				(7S)-7-[propyl(prop-2-ynyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol		C16H21NO	243.345	InChI=1S/C16H21NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h1,5-7,14,18H,4,8-12H2,2H3/t14-/m0/s1	CCCN(CC#C)[C@H]1CCC2=C(C1)C(=CC=C2)O	SSPSAQSJBSXUBI-AWEZNQCLSA-N				lincs	LSM-37208;	;formula	C16H21NO
chebi:93045				2,3,4,5-tetrabromo-6-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid		C20H8Br4O5	C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=C2C4=C(C(=C(C(=C4Br)Br)Br)Br)C(=O)O	InChI=1S/C20H8Br4O5/c21-16-14(15(20(27)28)17(22)19(24)18(16)23)13-9-3-1-7(25)5-11(9)29-12-6-8(26)2-4-10(12)13/h1-6,25H,(H,27,28)	MQGBYISSPZLIEZ-UHFFFAOYSA-N	647.889				lincs	LSM-3327;	;formula	C20H8Br4O5
chebi:31824				Mesna		Mesna	C2H5O3S2.Na				cas	19767-45-4;	;kegg	D01459;	;formula	C2H5O3S2.Na
chebi:17215		chebi:6314	chebi:13182	chebi:21413	chebi:185566		methyl L-tyrosinate		195.216	methyl L-tyrosinate	C=1(C[C@@H](C(OC)=O)N)C=CC(O)=CC1	InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1	Tyr-OMe	Tyrosine methyl ester	L-Tyrosine methyl ester	MWZPENIJLUWBSY-VIFPVBQESA-N	2-Amino-3-(4-hydroxy-phenyl)-propionic acid methyl ester	L-tyrosine methyl ester	C10H13NO3		chebi:21415	chebi:25248		kegg	C03404;	;hmdb	HMDB29217;	;formula	C10H13NO3;	;cas	1080-06-4;	;reaxys	2372626;	;pmid	24434201	3656360	8385625	12459019
chebi:50609				LL-dityrosine		360.36128	(2S,2'S)-3,3'-(6,6'-dihydroxybiphenyl-3,3'-diyl)bis(2-aminopropanoic acid)	C18H20N2O6	OQALFHMKVSJFRR-KBPBESRZSA-N	3,3'-di-L-tyrosine	InChI=1S/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26)/t13-,14-/m0/s1	N[C@@H](Cc1ccc(O)c(c1)-c1cc(C[C@H](N)C(O)=O)ccc1O)C(O)=O		chebi:50607		beilstein	4912450;	;formula	C18H20N2O6
chebi:124683				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		462.583	InChI=1S/C24H38N4O5/c1-17-15-28(18(2)16-29)24(31)13-19-12-20(4-5-21(19)33-22(17)14-25-3)26-23(30)6-7-27-8-10-32-11-9-27/h4-5,12,17-18,22,25,29H,6-11,13-16H2,1-3H3,(H,26,30)/t17-,18+,22+/m1/s1	QKNVOCCOOAXREN-FGSXEWAUSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CNC)[C@@H](C)CO	C24H38N4O5				lincs	LSM-36125;	;formula	C24H38N4O5
chebi:72606				11-HETE		C20H32O3	11-hydroxy-5Z,8Z,11E,14Z-eicosatetraenoic acid	GCZRCCHPLVMMJE-RLZWZWKOSA-N	320.46630	InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16-13+	CCCCC\\C=C/C=C/C(O)C\\C=C/C\\C=C/CCCC(O)=O	(5Z,8Z,12E,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoic acid		chebi:36275		formula	C20H32O3;	;lipid_maps_instance	LMFA03060085
chebi:116930				4,6-dimethyl-3-[1-oxo-3-(4-propan-2-ylphenyl)prop-2-enyl]-1H-pyridin-2-one		C19H21NO2	InChI=1S/C19H21NO2/c1-12(2)16-8-5-15(6-9-16)7-10-17(21)18-13(3)11-14(4)20-19(18)22/h5-12H,1-4H3,(H,20,22)	295.376	YWQPLNUSTKUJNA-UHFFFAOYSA-N	CC1=CC(=C(C(=O)N1)C(=O)C=CC2=CC=C(C=C2)C(C)C)C				lincs	LSM-28380;	;formula	C19H21NO2
chebi:92633				3-chloro-N-[3-cyano-4-[(4-methoxyphenyl)thio]phenyl]benzamide		COC1=CC=C(C=C1)SC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)Cl)C#N	394.876	InChI=1S/C21H15ClN2O2S/c1-26-18-6-8-19(9-7-18)27-20-10-5-17(12-15(20)13-23)24-21(25)14-3-2-4-16(22)11-14/h2-12H,1H3,(H,24,25)	XJMZRHHWZAOCMJ-UHFFFAOYSA-N	C21H15ClN2O2S		chebi:22702		lincs	LSM-2792;	;formula	C21H15ClN2O2S
chebi:107943				2-chloro-N-[(2-pyrimidinylamino)-sulfanylidenemethyl]benzamide		InChI=1S/C12H9ClN4OS/c13-9-5-2-1-4-8(9)10(18)16-12(19)17-11-14-6-3-7-15-11/h1-7H,(H2,14,15,16,17,18,19)	C12H9ClN4OS	292.746	C1=CC=C(C(=C1)C(=O)NC(=S)NC2=NC=CC=N2)Cl	RSNZPYJRZFRPCZ-UHFFFAOYSA-N				lincs	LSM-19320;	;formula	C12H9ClN4OS
chebi:83613				methyl 3-(4-chlorophenyl)-3-\{[N-(isopropoxycarbonyl)valyl]amino\}propanoate		DBXFMOWZRXXBRN-UHFFFAOYSA-N	COC(=O)CC(NC(=O)C(NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1	InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)	398.88100	methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate	C19H27ClN2O5		chebi:23003	chebi:37622	chebi:25248		reaxys	15585809;	;formula	C19H27ClN2O5
chebi:101628				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]cyclopropanecarboxamide		C17H28N4O3	CC(C)C1=CN(N=N1)CC[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3CC3	336.430	TWVDNKQJDYICCW-IJEWVQPXSA-N	InChI=1S/C17H28N4O3/c1-11(2)15-9-21(20-19-15)8-7-13-5-6-14(16(10-22)24-13)18-17(23)12-3-4-12/h9,11-14,16,22H,3-8,10H2,1-2H3,(H,18,23)/t13-,14+,16-/m1/s1				lincs	LSM-12991;	;formula	C17H28N4O3
chebi:128780				[(1S,2aR,8bR)-4-(4-methylphenyl)sulfonyl-2-(3-pyridinylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		435.541	CC1=CC=C(C=C1)S(=O)(=O)N2C[C@H]3[C@H]([C@H](N3CC4=CN=CC=C4)CO)C5=CC=CC=C52	C24H25N3O3S	InChI=1S/C24H25N3O3S/c1-17-8-10-19(11-9-17)31(29,30)27-15-22-24(20-6-2-3-7-21(20)27)23(16-28)26(22)14-18-5-4-12-25-13-18/h2-13,22-24,28H,14-16H2,1H3/t22-,23+,24+/m0/s1	SHQNIKSLQGYNDM-RBZQAINGSA-N		chebi:35358		lincs	LSM-40332;	;formula	C24H25N3O3S
chebi:125455				LSM-36947		380.909	C12H8Cl6O	InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2	C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl	DFBKLUNHFCTMDC-UHFFFAOYSA-N				lincs	LSM-36947;	;formula	C12H8Cl6O
chebi:72555				Ins-1-P-Cer(d20:0/18:0)(1-)		(2S,3R)-3-hydroxy-2-(octadecanoylamino)icosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	IPC-A 20:0/18:0	C44H87NO11P	CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC	inositol-P-ceramide-A (20:0/18:0)	IXGYUQHOSFWETL-MJFIMMJPSA-M	837.13600	InChI=1S/C44H88NO11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(46)36(35-55-57(53,54)56-44-42(51)40(49)39(48)41(50)43(44)52)45-38(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37,39-44,46,48-52H,3-35H2,1-2H3,(H,45,47)(H,53,54)/p-1/t36-,37+,39-,40-,41+,42+,43+,44-/m0/s1		chebi:72460	chebi:75478		formula	C44H87NO11P
chebi:118308				N-[(3,4-dichlorophenyl)methyl]-2-[(2R,3S,6S)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		HMAQNEDPCLDOSX-JLSDUUJJSA-N	InChI=1S/C21H24Cl2N4O5/c1-11-20(12(2)32-27-11)26-21(30)25-17-6-4-14(31-18(17)10-28)8-19(29)24-9-13-3-5-15(22)16(23)7-13/h3-7,14,17-18,28H,8-10H2,1-2H3,(H,24,29)(H2,25,26,30)/t14-,17+,18+/m1/s1	CC1=C(C(=NO1)C)NC(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	483.346	C21H24Cl2N4O5		chebi:23697		lincs	LSM-29757;	;formula	C21H24Cl2N4O5
chebi:131603				sucrose 6(G)-phosphate		beta-D-Fructofuranosyl-6-O-phosphono-alpha-D-glucopyranoside	WQQSIXKPRAUZJL-UGDNZRGBSA-N	[C@H]1([C@](O[C@@H]([C@H]1O)CO)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O	Sucrose 6-phosphate	InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1	Sucrose-6-phosphate	6-Phosphosucrose	beta-D-fructofuranosyl-(1<->2)-alpha-D-glucopyranoside 6-phosphate	C12H23O14P	6-O-Phosphonosucrose	422.277	alpha-D-glucopyranosyl-(1<->2)-beta-D-fructofuranoside 6-phosphate				kegg	C16688;	;formula	C12H23O14P;	;cas	22372-29-8;	;reaxys	8136715;	;pmid	25577257	26826371;	;knapsack	C00007452;	;metacyc	CPD-15716
chebi:115384				1-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C22H36N4O4/c1-7-10-23-22(28)24-17-8-9-19-18(11-17)21(27)26(5)13-20(29-6)15(2)12-25(4)16(3)14-30-19/h8-9,11,15-16,20H,7,10,12-14H2,1-6H3,(H2,23,24,28)/t15-,16-,20-/m1/s1	C22H36N4O4	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C)C	PRQHOYZGRSXLAM-JXXFODFXSA-N	420.546		chebi:24995		lincs	LSM-26841;	;formula	C22H36N4O4
chebi:129910				(6S,7S,8R)-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C25H27FN2O4S/c1-17(2)5-3-6-18-9-11-19(12-10-18)25-22-14-27(15-24(30)28(22)23(25)16-29)33(31,32)21-8-4-7-20(26)13-21/h4,7-13,17,22-23,25,29H,5,14-16H2,1-2H3/t22-,23+,25+/m1/s1	CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F	C25H27FN2O4S	470.558	CLEQMQKIMXWXCD-CUYJMHBOSA-N				lincs	LSM-41461;	;formula	C25H27FN2O4S
chebi:66967				phosphatidylcholine 42:4		PC 42:4	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	C50H92NO8P	GPCho(42:4)	phosphatidylcholine(42:4)	866.24110	PC(42:4)		chebi:57643		formula	C50H92NO8P
chebi:122713				1-(1,3-benzodioxol-5-yl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		SLXXNDOTBOUXJA-VBURHUQHSA-N	C25H32N4O6	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C	484.546	InChI=1S/C25H32N4O6/c1-15-11-26-16(2)13-33-21-9-17(5-7-19(21)24(30)29(3)12-23(15)32-4)27-25(31)28-18-6-8-20-22(10-18)35-14-34-20/h5-10,15-16,23,26H,11-14H2,1-4H3,(H2,27,28,31)/t15-,16+,23-/m1/s1		chebi:24995		lincs	LSM-34156;	;formula	C25H32N4O6
chebi:103898				2-(3-methylphenoxy)acetic acid (1-methyl-4-piperidinyl) ester		InChI=1S/C15H21NO3/c1-12-4-3-5-14(10-12)18-11-15(17)19-13-6-8-16(2)9-7-13/h3-5,10,13H,6-9,11H2,1-2H3	263.333	CFQXGQAJHWHLAO-UHFFFAOYSA-N	CC1=CC(=CC=C1)OCC(=O)OC2CCN(CC2)C	C15H21NO3		chebi:25384		lincs	LSM-15251;	;formula	C15H21NO3
chebi:59313				alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap		alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranose	alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha	6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose	InChI=1S/C32H55NO22/c1-7-15(37)20(42)26(28(46)47-7)54-29-13(33-11(5)35)24(18(40)12(6-34)51-29)52-31-23(45)25(17(39)10(4)49-31)53-32-27(21(43)16(38)9(3)50-32)55-30-22(44)19(41)14(36)8(2)48-30/h7-10,12-32,34,36-46H,6H2,1-5H3,(H,33,35)/t7-,8-,9-,10-,12+,13+,14-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-/m0/s1	C32H55NO22	C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O	805.77260	MTRKLCPYSIHRAV-PWKVCJBYSA-N				pmid	12427018	14659670;	;formula	C32H55NO22
chebi:123501				N-[(2R,3S,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide		350.385	DLMKWWGZUXJMAT-BPUTZDHNSA-N	CCC(=O)N[C@H]1C=C[C@H](O[C@H]1CO)CC(=O)NCC2=CC=CC=C2F	C18H23FN2O4	InChI=1S/C18H23FN2O4/c1-2-17(23)21-15-8-7-13(25-16(15)11-22)9-18(24)20-10-12-5-3-4-6-14(12)19/h3-8,13,15-16,22H,2,9-11H2,1H3,(H,20,24)(H,21,23)/t13-,15-,16-/m0/s1				lincs	LSM-34943;	;formula	C18H23FN2O4
chebi:29247				bromous acid		hydroxidooxidobromine	bromous acid	DKSMCEUSSQTGBK-UHFFFAOYSA-N	InChI=1S/BrHO2/c2-1-3/h(H,2,3)	[BrO(OH)]	[H]OBr=O	HBrO2	112.91074	BrHO2				formula	BrHO2
chebi:33035				tris(acetylacetonato)chromium		tris(2,4-pentanedionato-O,O')chromium	[Cr(acac)3]	349.31974	GMJCSPGGZSWVKI-UHFFFAOYSA-N	C15H21CrO6	chromium(3+) acetylacetonate	CC1=[O][Cr+3]234([O]=C(C)[CH-]1)[O]=C(C)[CH-]C(C)=[O]2.CC([CH-]C(C)=[O]3)=[O]4	InChI=1S/3C5H7O2.Cr/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3	chromium(III) 2,4-dioxopentan-3-ide	tris(2,4-dioxopentan-3-ido)chromium	[CrAcac3]	(OC-6-11)-tris(2,4-pentanedionato-kappaO,kappaO')chromium				cas	21679-31-2;	;gmelin	6820;	;molbase	228;	;formula	C15H21CrO6
chebi:47462				5-chloro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine		C18H17ClN4	HIUOABSWQSUEGK-UHFFFAOYSA-N	InChI=1S/C18H17ClN4/c1-13-16(19)18(21-12-10-14-7-3-2-4-8-14)23-17(22-13)15-9-5-6-11-20-15/h2-9,11H,10,12H2,1H3,(H,21,22,23)	324.80724	5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-2-YLPYRIMIDIN-4-AMINE	[H]N(c1nc(nc(c1Cl)C([H])([H])[H])-c1nc([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	5-chloro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine				pdbechem	HM2;	;formula	C18H17ClN4
chebi:61600				[8)-alpha-Neu5Pr-(2->]6		alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr	C72H116N6O49	3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid	1849.70220	[alpha-Neu5Pr-(2->8)]6		chebi:62297		pmid	2469720;	;formula	C72H116N6O49
chebi:113709				1-(4-fluorophenyl)-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	MLGOEVOOOJSBLY-WCJKSRRJSA-N	InChI=1S/C24H31FN4O6S/c1-15-12-29(16(2)14-30)23(31)20-11-19(27-24(32)26-18-7-5-17(25)6-8-18)9-10-21(20)35-22(15)13-28(3)36(4,33)34/h5-11,15-16,22,30H,12-14H2,1-4H3,(H2,26,27,32)/t15-,16-,22-/m0/s1	C24H31FN4O6S	522.592				lincs	LSM-25141;	;formula	C24H31FN4O6S
chebi:57588				phosphatidyl-N-methylethanolamine zwitterion		283.17240	C[NH2+]CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O	C8H14NO8PR2				formula	C8H14NO8PR2
chebi:34928				poly(vinyl sulfate)		(C2H4O4S)n	Polyvinyl sulfate		chebi:29281		cas	25191-25-7;	;kegg	C13724;	;formula	(C2H4O4S)n
chebi:18099		chebi:23471	chebi:14051	chebi:4013	chebi:41739		cyclohexanol		Cyclohexyl alcohol	1-Cyclohexanol	100.15888	Hexahydrophenol	Hydroxycyclohexane	Cyclohexan-1-ol	Cyclohexanol	Hydrophenol	HPXRVTGHNJAIIH-UHFFFAOYSA-N	InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2	OC1CCCCC1	C6H12O	cyclohexanol	Hexalin		chebi:23480	chebi:35681		wikipedia	Cyclohexanol;	;um-bbd_compid	c0175;	;pdbechem	CXL;	;kegg	C00854;	;formula	C6H12O;	;drugbank	DB03703;	;cas	108-93-0;	;metacyc	CYCLOHEXANOL;	;reaxys	906744;	;pmid	23825601	11682644
chebi:6066				isothebaine		2,11-Dimethoxy-1-hydroxyaporphine	[H][C@@]12Cc3cccc(OC)c3-c3c(O)c(OC)cc(CCN1C)c23	InChI=1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/t13-/m0/s1	1-Hydroxy-2,11-dimethoxyaporphine	(6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol	RQCOQZNIQLKGTN-ZDUSSCGKSA-N	311.37498	1-hydroxy-2,11-dimethoxyaporphine	Isothebaine	C19H21NO3				cas	568-21-8;	;kegg	C09550;	;knapsack	C00001873;	;formula	C19H21NO3
chebi:32102				Ritodrine hydrochloride		C17H21NO3.HCl	Ritodrine hydrochloride				cas	23239-51-2;	;kegg	D01263;	;formula	C17H21NO3.HCl
chebi:97586				N-[(3-fluorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide		ZNMNRMGCWQWZTD-NLWGTHIKSA-N	466.525	C22H27FN2O6S	InChI=1S/C22H27FN2O6S/c1-30-19-7-2-3-8-21(19)32(28,29)25-18-10-9-17(31-20(18)14-26)12-22(27)24-13-15-5-4-6-16(23)11-15/h2-8,11,17-18,20,25-26H,9-10,12-14H2,1H3,(H,24,27)/t17-,18+,20+/m0/s1	COC1=CC=CC=C1S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=CC=C3)F				lincs	LSM-8965;	;formula	C22H27FN2O6S
chebi:4551		chebi:569365	chebi:41856	chebi:616935		digoxin		C41H64O14	(3beta,5beta,12beta)-3-{[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide	InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1	12beta-hydroxydigitoxin	digoxin	LTMHDMANZUZIPE-PUGKRICDSA-N	[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1	780.93850		chebi:38092		wikipedia	Digoxin;	;beilstein	77011;	;pdbechem	DGX;	;kegg	D00298	C06956;	;formula	780.93850	C41H64O14;	;drugbank	DB00390;	;cas	20830-75-5;	;pdb	1IGJ;	;pmid	16970134	10438974	7739045	8234291;	;knapsack	C00003618
chebi:83878				N-tricosenoyl-D-galactosylsphingosine		N-tricosenoyl-D-galactosylsphing-4-enine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC([*])=O	C47H89NO8	D-galactosyl-N-tricosenoylsphingosine	C23:1 galactosylceramide	D-galactosyl-N-tricosenoylsphing-4-enine	796.2115	N-(tricosenoyl)-D-galactosyl-sphing-4-enine		chebi:83866		formula	C47H89NO8
chebi:31707				Iodoxamic acid		Iodoxamic acid	C26H26I6N2O10				cas	31127-82-9;	;kegg	D01312;	;formula	C26H26I6N2O10
chebi:60251				guanidinium ion		130.21130	[H][N+](C)=C(N(C)C)N(C)C	CHN3R5	diaminomethaniminium ions	guanidinium ions	diaminomethaniminium ion				formula	CHN3R5
chebi:17287		chebi:8145	chebi:14813	chebi:26053	chebi:12526		N-phosphocreatine		211.11318	Phosphocreatine	N-(Phosphonoamidino)sarcosine	C4H10N3O5P	N-Phosphocreatine	N-(N-phosphonoamido)sarcosine	Creatine phosphate	CN(CC(O)=O)C(=N)NP(O)(O)=O	{[imino(phosphonoamino)methyl](methyl)amino}acetic acid	DRBBFCLWYRJSJZ-UHFFFAOYSA-N	Creatine phosphic acid	phosphorylcreatine	N-[imino(phosphonoamino)methyl]-N-methylglycine	N(omega)-phosphonocreatine	N-phosphocreatine	N-Phosphorylcreatine	InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)				wikipedia	Phosphocreatine;	;cas	67-07-2;	;kegg	C02305;	;hmdb	HMDB01511;	;formula	C4H10N3O5P;	;beilstein	1797096;	;reaxys	1797096;	;pmid	5879486	13772879	13881337	14421251	1160340	11867929;	;metacyc	CREATINE-P
chebi:83459				N(4)-acetylsulfathiazole		CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1	N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide	InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)	Acetylsulfathiazole	297.35300	4-acetylamino-N-thiazol-2-yl-benzenesulfonamide	KXNXWINFSDKMHD-UHFFFAOYSA-N	C11H11N3O3S2		chebi:35358	chebi:22160		cas	127-76-4;	;reaxys	287921;	;formula	C11H11N3O3S2;	;pmid	637396
chebi:85796				N-capryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine		CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)CCCCCCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	C49H92NO9P	N-decanoyl-1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine	870.22980	CRESRYICDIWDAA-WAKCMLBPSA-N	InChI=1S/C49H92NO9P/c1-4-7-10-13-16-18-20-22-23-25-27-29-32-35-38-41-49(53)59-46(44-56-48(52)40-37-34-31-28-26-24-21-19-17-14-11-8-5-2)45-58-60(54,55)57-43-42-50-47(51)39-36-33-30-15-12-9-6-3/h16,18,22-23,46H,4-15,17,19-21,24-45H2,1-3H3,(H,50,51)(H,54,55)/b18-16-,23-22-/t46-/m1/s1	(18R)-15-hydroxy-10,15,21-trioxo-14,16,20-trioxa-11-aza-15lambda(5)-phosphahexatriacontan-18-yl (9Z,12Z)-octadeca-9,12-dienoate		chebi:61232		reaxys	19897982;	;formula	C49H92NO9P
chebi:38810				bis(perfluorobutyl)ethene		Bis(perfluorobutyl)ethene	[H]C(=C([H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	464.09414	Therox	bis-perfluorobutylethylene	bis-perfluorobutylethene	C10H2F18	bis(F-butyl)ethene	FSOCDJTVKIHJDC-UHFFFAOYSA-N	InChI=1S/C10H2F18/c11-3(12,5(15,16)7(19,20)9(23,24)25)1-2-4(13,14)6(17,18)8(21,22)10(26,27)28/h1-2H	F44E	1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodec-5-ene	1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluoro-5-decene				beilstein	2026717;	;cas	84551-43-9;	;formula	C10H2F18
chebi:84280				2,7,10-trimethyldodecane		212.41460	InChI=1S/C15H32/c1-6-14(4)11-12-15(5)10-8-7-9-13(2)3/h13-15H,6-12H2,1-5H3	2,7,10-trimethyldodecane	JCJGCZBSINPZAJ-UHFFFAOYSA-N	CCC(C)CCC(C)CCCCC(C)C	C15H32		chebi:18310		cas	74645-98-0;	;reaxys	1698189;	;formula	C15H32;	;lipid_maps_instance	LMFA11000686
chebi:69479				sesquicannabigerol		C26H40O2	5-Pentyl-2-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-1,3-benzenediol	CCCCCc1cc(O)c(C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c(O)c1	384.59460	InChI=1S/C26H40O2/c1-6-7-8-15-23-18-25(27)24(26(28)19-23)17-16-22(5)14-10-13-21(4)12-9-11-20(2)3/h11,13,16,18-19,27-28H,6-10,12,14-15,17H2,1-5H3/b21-13+,22-16+	WYEFRBILENQYOH-CZHHEZJISA-N				pmid	21902175;	;formula	C26H40O2
chebi:109625				2-[(4-chlorophenyl)-[2-[5-(4-chlorophenyl)-2-thiazolyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]propanedinitrile		MQKGOGPPNXCWRF-UHFFFAOYSA-N	480.371	CC1=C(C(=O)N(N1)C2=NC=C(S2)C3=CC=C(C=C3)Cl)C(C4=CC=C(C=C4)Cl)C(C#N)C#N	InChI=1S/C23H15Cl2N5OS/c1-13-20(21(16(10-26)11-27)15-4-8-18(25)9-5-15)22(31)30(29-13)23-28-12-19(32-23)14-2-6-17(24)7-3-14/h2-9,12,16,21,29H,1H3	C23H15Cl2N5OS				lincs	LSM-21053;	;formula	C23H15Cl2N5OS
chebi:104960				3-(2,4-dimethoxyphenyl)-1-[(1-ethyl-2-pyrrolidinyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea		InChI=1S/C27H34N4O3S/c1-5-30-12-6-7-21(30)17-31(27(35)29-23-11-10-22(33-3)15-25(23)34-4)16-20-14-19-9-8-18(2)13-24(19)28-26(20)32/h8-11,13-15,21H,5-7,12,16-17H2,1-4H3,(H,28,32)(H,29,35)	C27H34N4O3S	494.651	KXNWGWWYNFNKJS-UHFFFAOYSA-N	CCN1CCCC1CN(CC2=CC3=C(C=C(C=C3)C)NC2=O)C(=S)NC4=C(C=C(C=C4)OC)OC				lincs	LSM-16323;	;formula	C27H34N4O3S
chebi:91785				2-[[2-formamido-4-(methylthio)-1-oxobutyl]amino]propanoic acid		248.301	C9H16N2O4S	InChI=1S/C9H16N2O4S/c1-6(9(14)15)11-8(13)7(10-5-12)3-4-16-2/h5-7H,3-4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)	CC(C(=O)O)NC(=O)C(CCSC)NC=O	GBWVAAKKEIOROG-UHFFFAOYSA-N		chebi:16670		lincs	LSM-1678;	;formula	C9H16N2O4S
chebi:71335				7,2'-dihydroxy-4'-methoxyisoflavanol		4'-methoxyisoflavan-2',4,7-triol	DMI	C16H16O5	COc1ccc([C@@H]2COc3cc(O)ccc3C2O)c(O)c1	YZBBUYKPTHDZHF-KNVGNIICSA-N	InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16?/m0/s1	(3R)-7,2'-dihydroxy-4'-methoxyisoflavanol	(3R)-3-(2-hydroxy-4-methoxyphenyl)chromane-4,7-diol	288.29520		chebi:77002	chebi:35618	chebi:35681		kegg	C16187;	;pmid	8071365;	;formula	C16H16O5
chebi:86545				2-phenylbutyric acid		InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)	CCC(C(O)=O)c1ccccc1	alpha-ethyl-alpha-toluic acid	164.20110	C10H12O2	OFJWFSNDPCAWDK-UHFFFAOYSA-N	alpha-phenylbutyric acid	2-phenylbutanoic acid		chebi:25384		cas	90-27-7;	;hmdb	HMDB00329;	;pmid	9089001	6643637	21794984;	;formula	C10H12O2;	;reaxys	509876
chebi:103122				LSM-14467		InChI=1S/C35H41N3O5/c1-23-19-38(24(2)21-39)34(40)32-31(28-17-11-12-18-29(28)37(32)4)27-16-10-9-15-26(27)22-43-30(23)20-36(3)35(41)33(42-5)25-13-7-6-8-14-25/h6-18,23-24,30,33,39H,19-22H2,1-5H3/t23-,24+,30+,33+/m0/s1	583.718	C35H41N3O5	ZXKFKEACMTVYCV-OXGZXGIMSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H](C4=CC=CC=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:46867		lincs	LSM-14467;	;formula	C35H41N3O5
chebi:102651				N-[(2R,4aR,12aR)-2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide		C28H35N3O6	CC(C)C(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@@H](CC[C@@H](O3)CC(=O)NCC4=CC=C(C=C4)OC)N(C2=O)C	WOMWNJCZYVCUPK-PFATUAPWSA-N	InChI=1S/C28H35N3O6/c1-17(2)27(33)30-19-7-12-24-22(13-19)28(34)31(3)23-11-10-21(37-25(23)16-36-24)14-26(32)29-15-18-5-8-20(35-4)9-6-18/h5-9,12-13,17,21,23,25H,10-11,14-16H2,1-4H3,(H,29,32)(H,30,33)/t21-,23-,25+/m1/s1	509.595		chebi:51683		lincs	LSM-13998;	;formula	C28H35N3O6
chebi:38731				N-methyl-2-sulfanylacetamide		N-methyl-2-sulfanylacetamide	CNC(=O)CS	2-mercapto-N-methylacetamide	NSJNRJYQQPRCLF-UHFFFAOYSA-N	C3H7NOS	105.15982	InChI=1S/C3H7NOS/c1-4-3(5)2-6/h6H,2H2,1H3,(H,4,5)		chebi:29347		beilstein	1740652;	;reaxys	1740652;	;formula	C3H7NOS
chebi:48213				amylmetacresol		6-amyl-m-cresol	178.27072	Amylmetacresol	C12H18O	CCCCCc1ccc(C)cc1O	6-pentyl-m-cresol	amylmetacresolum	5-methyl-2-pentylphenol	CKGWFZQGEQJZIL-UHFFFAOYSA-N	6-n-pentyl-m-cresol	InChI=1S/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3	6-n-amyl-m-cresol				cas	1300-94-3;	;beilstein	2440952;	;formula	C12H18O
chebi:35148				(6'S)-beta,epsilon-carotene		536.87264	(6'S)-beta,epsilon-carotene	InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m1/s1	C40H56	CC(\\C=C\\C=C(C)\\C=C\\[C@@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	ANVAOWXLWRTKGA-QTRZAOAUSA-N		chebi:28425		beilstein	2682045;	;formula	C40H56
chebi:117701				N-[(3R,9R,10S)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C35H52N4O6	ZMTJRORPEDZKCY-XDZDDBEASA-N	InChI=1S/C35H52N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-34(42)28-14-8-7-9-15-28)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)33(41)16-12-19-37(4)5/h7-9,14-15,17-18,21,25-27,32,40H,10-13,16,19-20,22-24H2,1-6H3,(H,36,42)/t25-,26+,27+,32-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	624.812		chebi:24995		lincs	LSM-29150;	;formula	C35H52N4O6
chebi:105320				2-bromo-N-[2-(1,3,3-trimethyl-2-indolylidene)ethylideneamino]benzamide		CC1(C2=CC=CC=C2N(C1=CC=NNC(=O)C3=CC=CC=C3Br)C)C	AHHYRYPJQFSHMQ-UHFFFAOYSA-N	398.297	C20H20BrN3O	InChI=1S/C20H20BrN3O/c1-20(2)15-9-5-7-11-17(15)24(3)18(20)12-13-22-23-19(25)14-8-4-6-10-16(14)21/h4-13H,1-3H3,(H,23,25)				lincs	LSM-16683;	;formula	C20H20BrN3O
chebi:89486				5C-aglycone		1,4-Dihydro-a,3-dimethyl-1,4-dioxo-2-Naphthalenebutanoic acid	2-Methyl-3-(3-carboxybutyl)-1,4-naphthoquinone	ALLYVKRLOHDVKI-UHFFFAOYSA-N	2-Methyl-3-(3'-carboxy-3'-methylpropyl)-1,4-naphthoquinone	C16H16O4	2-Methyl-3-(3'-carboxybutyl)-1,4-naphthoquinone	272.296	C1(C(=C(C(C=2C=CC=CC12)=O)CCC(C)C(=O)O)C)=O	2-Methyl-3-(3'-3'-carboxymethylpropyl)-1,4-naphthoquinone	InChI=1S/C16H16O4/c1-9(16(19)20)7-8-11-10(2)14(17)12-5-3-4-6-13(12)15(11)18/h3-6,9H,7-8H2,1-2H3,(H,19,20)	1,4-Dihydro-a,3-dimethyl-1,4-dioxo-2-Naphthalenebutanoate	2-methyl-4-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)butanoic acid		chebi:132142		cas	34927-45-2;	;hmdb	HMDB04810;	;pmid	17585028	15722567	4833371	7306367;	;formula	C16H16O4
chebi:79902				11beta,17beta-Dihydroxy-4,17-dimethylandrost-4-en-3-one		11beta-Hydroxy-4,17-dimethyltestosterone	C21H32O3	InChI=1S/C21H32O3/c1-12-14-6-5-13-15-7-10-21(4,24)20(15,3)11-17(23)18(13)19(14,2)9-8-16(12)22/h13,15,17-18,23-24H,5-11H2,1-4H3/t13-,15-,17-,18+,19-,20-,21-/m0/s1	332.47700	WGWIOQHCYQKREK-HWNNUFKUSA-N	CC1=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)C[C@H](O)[C@@H]3[C@@]2(C)CCC1=O				kegg	C15401;	;formula	C21H32O3
chebi:66632				NK372135B		InChI=1S/C21H20N2O3/c1-24-19-7-4-15(5-8-19)10-17(13-22)18(14-23)11-16-6-9-20(25-2)21(12-16)26-3/h4-9,11-12,17H,10H2,1-3H3/b18-11+	COc1ccc(CC(C#N)C(\\C#N)=C\\c2ccc(OC)c(OC)c2)cc1	(2Z)-2-(3,4-dimethoxybenzylidene)-3-(4-methoxybenzyl)butanedinitrile	C21H20N2O3	KGCCITMWQZHGKS-WOJGMQOQSA-N	348.39510		chebi:51308	chebi:51683		pmid	7844048;	;formula	C21H20N2O3;	;reaxys	7145532
chebi:85528				3-(methylthio)acryloyl-CoA		3-(methylthio)acryloyl-coenzyme A	InChI=1S/C25H40N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h5,8,12-14,18-20,24,35-36H,4,6-7,9-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b8-5+/t14-,18-,19-,20+,24-/m1/s1	C25H40N7O17P3S2	ZGBNNHAIMKRDOC-CABWFRLRSA-N	867.67300	methylthioacryloyl-CoA	CS\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}		chebi:17984		pdbechem	1GZ;	;metacyc	CPD-13547;	;formula	C25H40N7O17P3S2
chebi:107690				N-[1-methyl-3-(trifluoromethyl)-5-thieno[2,3-c]pyrazolyl]carbamic acid (4-fluorophenyl)methyl ester		C15H11F4N3O2S	CN1C2=C(C=C(S2)NC(=O)OCC3=CC=C(C=C3)F)C(=N1)C(F)(F)F	InChI=1S/C15H11F4N3O2S/c1-22-13-10(12(21-22)15(17,18)19)6-11(25-13)20-14(23)24-7-8-2-4-9(16)5-3-8/h2-6H,7H2,1H3,(H,20,23)	373.327	GZHBVHDXEFDKJL-UHFFFAOYSA-N		chebi:33308		lincs	LSM-19069;	;formula	C15H11F4N3O2S
chebi:112748				2-[2-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]isoindole-1,3-dione		391.805	InChI=1S/C22H14ClNO4/c23-15-11-9-14(10-12-15)19(25)13-28-20-8-4-3-7-18(20)24-21(26)16-5-1-2-6-17(16)22(24)27/h1-12H,13H2	UPRRHVQGUIXWEW-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=O)N(C2=O)C3=CC=CC=C3OCC(=O)C4=CC=C(C=C4)Cl	C22H14ClNO4		chebi:76224		lincs	LSM-24158;	;formula	C22H14ClNO4
chebi:102421				LSM-13772		519.608	InChI=1S/C30H34FN3O4/c1-20-16-34(21(2)18-35)29(36)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-38-28(20)17-33(3)30(37)32-24-14-12-23(31)13-15-24/h4-15,20-21,28,35H,16-19H2,1-3H3,(H,32,37)/t20-,21+,28+/m1/s1	CYZHERASHFZITE-GGJMMHKRSA-N	C30H34FN3O4	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO				lincs	LSM-13772;	;formula	C30H34FN3O4
chebi:109642				7-[(4-bromophenyl)-(6-hydroxy-8-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-7-yl)methyl]-6-hydroxy-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-8-one		C1CN2C(=C(C(=O)N=C2SC1)C(C3=CC=C(C=C3)Br)C4=C(N5CCCSC5=NC4=O)O)O	InChI=1S/C21H19BrN4O4S2/c22-12-5-3-11(4-6-12)13(14-16(27)23-20-25(18(14)29)7-1-9-31-20)15-17(28)24-21-26(19(15)30)8-2-10-32-21/h3-6,13,29-30H,1-2,7-10H2	QAGOOCTUPJKWCS-UHFFFAOYSA-N	535.436	C21H19BrN4O4S2		chebi:35683		lincs	LSM-21070;	;formula	C21H19BrN4O4S2
chebi:94459				7-(3-amino-1-pyrrolidinyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-3-quinolinecarboxylic acid		C17H17ClFN3O3	InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)	C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)Cl)N4CCC(C4)N)F)C(=O)O	QGPKADBNRMWEQR-UHFFFAOYSA-N	365.787				lincs	LSM-5183;	;formula	C17H17ClFN3O3
chebi:25704				organic sulfate		organic sulfates				formula	
chebi:92799				[1-(3-methylphenyl)-5-benzimidazolyl]-(1-piperidinyl)methanone		YQNOQZALLOQMPY-UHFFFAOYSA-N	CC1=CC(=CC=C1)N2C=NC3=C2C=CC(=C3)C(=O)N4CCCCC4	319.401	InChI=1S/C20H21N3O/c1-15-6-5-7-17(12-15)23-14-21-18-13-16(8-9-19(18)23)20(24)22-10-3-2-4-11-22/h5-9,12-14H,2-4,10-11H2,1H3	C20H21N3O				lincs	LSM-3006;	;formula	C20H21N3O
chebi:37913				5beta-cyprinol		3alpha,7alpha,12alpha,26,27-pentahydroxy-5beta-cholestane	C27H48O5	JNMALBXXJSWZQY-JKUZLEDPSA-N	InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1	5beta-cholestane-3alpha,7alpha,12alpha,26,27-pentol	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(CO)CO	452.66702		chebi:50421	chebi:36835		beilstein	6229965;	;formula	C27H48O5;	;lipid_maps_instance	LMST04030041
chebi:111019				4-chloro-N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		596.180	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C	C29H42ClN3O6S	GOBHPVUGCFRQAG-MIUQQGMZSA-N	InChI=1S/C29H42ClN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21-,22-,28+/m0/s1		chebi:24995		lincs	LSM-22462;	;formula	C29H42ClN3O6S
chebi:110565				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C25H38N4O6	LEPGJAGERZQBIM-IUKKYPGJSA-N	490.593	InChI=1S/C25H38N4O6/c1-17-13-29(24(31)15-28-8-10-34-11-9-28)18(2)16-35-22-12-20(26-19(3)30)6-7-21(22)25(32)27(4)14-23(17)33-5/h6-7,12,17-18,23H,8-11,13-16H2,1-5H3,(H,26,30)/t17-,18-,23+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN3CCOCC3		chebi:24995		lincs	LSM-22010;	;formula	C25H38N4O6
chebi:97676				LSM-9055		InChI=1S/C30H36F3N3O4/c1-19-15-36(20(2)17-37)29(39)28-27(23-11-7-8-12-24(23)35(28)4)22-10-6-5-9-21(22)18-40-25(19)16-34(3)26(38)13-14-30(31,32)33/h5-12,19-20,25,37H,13-18H2,1-4H3/t19-,20-,25+/m0/s1	559.621	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)CCC(F)(F)F)C4=CC=CC=C4N2C)[C@@H](C)CO	RDYUFLZMPZQAJV-ZYLNGJIFSA-N	C30H36F3N3O4		chebi:46867		lincs	LSM-9055;	;formula	C30H36F3N3O4
chebi:57803				L-tryptophanamide(1+)		(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-aminium	NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12	C11H14N3O	InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/p+1/t9-/m0/s1	L-tryptophanamide cation	204.24840	L-tryptophaniumamide	JLSKPBDKNIXMBS-VIFPVBQESA-O				metacyc	CPD-584;	;formula	C11H14N3O
chebi:61894				L-cysteinyl ester		120.15000	C3H6NO2SR	N[C@@H](CS)C(=O)O[*]	L-cysteinyl esters		chebi:46874		formula	C3H6NO2SR
chebi:107949				4-methoxybenzoic acid [2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] ester		InChI=1S/C18H15N3O5/c1-24-14-9-7-13(8-10-14)17(23)25-11-15(22)19-18-21-20-16(26-18)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,21,22)	COC1=CC=C(C=C1)C(=O)OCC(=O)NC2=NN=C(O2)C3=CC=CC=C3	AYKQKPBFFIQBFJ-UHFFFAOYSA-N	C18H15N3O5	353.329		chebi:25238		lincs	LSM-19326;	;formula	C18H15N3O5
chebi:98273				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]pyrazine-2-carboxamide		C22H29N5O4	ORFROPTWDCALKP-STXHMFSFSA-N	427.498	InChI=1S/C22H29N5O4/c1-14-10-25-15(2)13-31-19-9-16(26-21(28)18-11-23-7-8-24-18)5-6-17(19)22(29)27(3)12-20(14)30-4/h5-9,11,14-15,20,25H,10,12-13H2,1-4H3,(H,26,28)/t14-,15-,20-/m1/s1	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-9652;	;formula	C22H29N5O4
chebi:98770				N-[(5S,6R,9S)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C25H40N4O5	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)CN(C)C)C)OC)C	InChI=1S/C25H40N4O5/c1-8-9-23(30)26-19-10-11-20-21(12-19)34-16-18(3)29(24(31)15-27(4)5)13-17(2)22(33-7)14-28(6)25(20)32/h10-12,17-18,22H,8-9,13-16H2,1-7H3,(H,26,30)/t17-,18+,22-/m1/s1	476.610	REUNTGUOEHKOBZ-KGVIQGDOSA-N		chebi:24995		lincs	LSM-10149;	;formula	C25H40N4O5
chebi:115417				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		468.546	C25H32N4O5	AMWULHWHNZGRQW-MFEFFIJZSA-N	InChI=1S/C25H32N4O5/c1-16-13-29(25(32)21-8-6-7-11-26-21)17(2)15-34-22-10-9-19(27-18(3)30)12-20(22)24(31)28(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=N3		chebi:24995		lincs	LSM-26874;	;formula	C25H32N4O5
chebi:106355				N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide		QDRMLRNWHHCLDG-XLNZFTOWSA-N	InChI=1S/C27H31N5O4/c1-18-14-32(19(2)16-33)27(35)23-10-21(22-11-28-17-29-12-22)13-30-26(23)36-24(18)15-31(3)25(34)9-20-7-5-4-6-8-20/h4-8,10-13,17-19,24,33H,9,14-16H2,1-3H3/t18-,19+,24+/m0/s1	489.567	C27H31N5O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@H](C)CO		chebi:22160		lincs	LSM-17715;	;formula	C27H31N5O4
chebi:38133				naphthalenediol		dihydroxynaphthelenes	naphthalenediol	dihydroxynaphthelene	C10H8O2				formula	C10H8O2
chebi:18064		chebi:1516		3-hydroxyisobutyric acid		HIBA	2-methyl-3-hydroxypropanoic acid	104.10452	C4H8O3	InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)	3-hydroxy-2-methylpropanoic acid	DBXBTMSZEOQQDU-UHFFFAOYSA-N	CC(CO)C(O)=O	3-Hydroxyisobutyric acid		chebi:35969		beilstein	1745484;	;cas	2068-83-9;	;kegg	C01188;	;formula	C4H8O3
chebi:69537				1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside		C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(O)c2C)[C@H](O)[C@H](O)[C@H]1O	C27H30O14	578.51870	InChI=1S/C27H30O14/c1-8-14(6-13-16(17(8)30)20(33)11-4-3-10(29)5-12(11)19(13)32)39-27-25(23(36)21(34)15(7-28)40-27)41-26-24(37)22(35)18(31)9(2)38-26/h3-6,9,15,18,21-31,34-37H,7H2,1-2H3/t9-,15+,18-,21+,22+,23-,24+,25+,26-,27+/m0/s1	UMBHTGLJTANWCB-ICXAYODDSA-N	4,7-dihydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside		chebi:37484		reaxys	5687770;	;formula	C27H30O14;	;pmid	21973054
chebi:91707				2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxo-5-isoquinolinyl]oxy]propanoic acid ethyl ester		InChI=1S/C24H24N2O7/c1-3-30-24(29)15(2)33-19-6-4-5-18-17(19)9-10-26(23(18)28)14-22(27)25-16-7-8-20-21(13-16)32-12-11-31-20/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,25,27)	CCOC(=O)C(C)OC1=CC=CC2=C1C=CN(C2=O)CC(=O)NC3=CC4=C(C=C3)OCCO4	KWMBIIQCLUIHDI-UHFFFAOYSA-N	C24H24N2O7	452.457				lincs	LSM-1558;	;formula	C24H24N2O7
chebi:72306				globostellatate C(1-)		globostellatate C anion	DIBFODPMNNITET-MYCFXNEXSA-M	555.72210	(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-(acetyloxy)-3-[(3E,5E,7E)-10-hydroxy-9-methoxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylate	InChI=1S/C33H48O7/c1-20(13-14-26(39-9)30(4,5)38)11-10-12-21(2)28-23(35)19-25-31(6)18-16-27(40-22(3)34)33(8,29(36)37)24(31)15-17-32(25,28)7/h10-14,24-27,38H,15-19H2,1-9H3,(H,36,37)/p-1/b12-10+,14-13+,20-11+,28-21+/t24-,25+,26?,27-,31+,32+,33-/m1/s1	[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\\C3=C(C)/C=C/C=C(C)/C=C/C(OC)C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O	C33H47O7		chebi:35902		formula	C33H47O7
chebi:99989				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C25H29N3O5	451.516	WYDHQCWIOCTAOJ-FVSDWULHSA-N	InChI=1S/C25H29N3O5/c29-14-22-24-20(11-18(32-22)12-23(30)27-13-17-6-1-2-9-26-17)19-10-16(7-8-21(19)33-24)28-25(31)15-4-3-5-15/h1-2,6-10,15,18,20,22,24,29H,3-5,11-14H2,(H,27,30)(H,28,31)/t18-,20+,22-,24-/m0/s1	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=N5				lincs	LSM-11368;	;formula	C25H29N3O5
chebi:89341				4-Hydroxycyclohexylcarboxylic acid		C1(CCC(CC1)O)C(=O)O	4-Hydroxycyclohexanecarboxylic acid	4-Hydroxycyclohexane-1-carboxylic acid	C7H12O3	4-hydroxycyclohexane-1-carboxylic acid	HCFRWBBJISAZNK-UHFFFAOYSA-N	InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)	144.169				cas	17419-81-7;	;hmdb	HMDB01988;	;pmid	20669995	8087979	1855310;	;formula	C7H12O3
chebi:69930				Clausine E		methyl 1-hydroxy-9H-carbazole-3-carboxylate	241.24200	ZWPODTIRGFOENJ-UHFFFAOYSA-N	COC(=O)c1cc(O)c2[nH]c3ccccc3c2c1	C14H11NO3	InChI=1S/C14H11NO3/c1-18-14(17)8-6-10-9-4-2-3-5-11(9)15-13(10)12(16)7-8/h2-7,15-16H,1H3				pmid	21302964;	;formula	C14H11NO3
chebi:40322		chebi:66245		TMC-95A		(10S,11R,12S,15S,18S)-15-(2-amino-2-oxoethyl)-10,11,23-trihydroxy-18-{[(3S)-3-methyl-2-oxopentanoyl]amino}-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0(2,7).0(6,10)]tetracosa-1(24),2,4,6,20,22-hexaene-12-carboxamide	C33H38N6O10	CC[C@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)[C@@]3(O)[C@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N\\C=C/C	ZIAXNZCTODBCKW-BOYGTWLISA-N	InChI=1S/C33H38N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h4,6-12,15,20-21,25,27,40,43,49H,5,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)/b11-4-/t15-,20-,21-,25-,27+,33-/m0/s1	678.68900		chebi:35681	chebi:24995	chebi:26878		reaxys	9110474;	;formula	C33H38N6O10	678.68900;	;pmid	10814045
chebi:86895				lignin cw compound-98		592.2155912119999	InChI=1S/C29H36O13/c1-15(39-17(3)31)20-10-22(34-6)29(23(11-20)35-7)42-26(14-38-16(2)30)27(40-18(4)32)21-12-24(36-8)28(41-19(5)33)25(13-21)37-9/h10-13,15,26-27H,14H2,1-9H3	C29H36O13	WYYCYZRTBPVGNV-UHFFFAOYSA-N	CC(C1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC)OC(C)=O				formula	C29H36O13
chebi:119803				4-chloro-2-[[(1-methyl-5-phenyl-2-imidazolyl)amino]methyl]phenol		DDKNQLXCEDHYBP-UHFFFAOYSA-N	InChI=1S/C17H16ClN3O/c1-21-15(12-5-3-2-4-6-12)11-20-17(21)19-10-13-9-14(18)7-8-16(13)22/h2-9,11,22H,10H2,1H3,(H,19,20)	C17H16ClN3O	313.782	CN1C(=CN=C1NCC2=C(C=CC(=C2)Cl)O)C3=CC=CC=C3				lincs	LSM-31247;	;formula	C17H16ClN3O
chebi:53494				D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc-(1->3)-D-GalNAc-ol		2-acetamido-2-deoxy-D-galactopyranosyl-(1->3)-[2-acetamido-2-deoxy-D-galactopyranosyl-(1->2)-L-fucosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactitol	KTORCXNYVSITPJ-HVJCJEIDSA-N	D-GalpNAc-(1->3)-[D-GalpNAc-(1->2)-L-Fucp-(1->4)]-D-GlcpNAc-(1->3)-D-GalNAc-ol	InChI=1S/C38H66N4O25/c1-11-24(53)30(59)34(67-36-22(41-14(4)50)29(58)27(56)19(9-46)62-36)38(60-11)65-32-20(10-47)63-37(64-31(25(54)17(52)7-44)16(6-43)39-12(2)48)23(42-15(5)51)33(32)66-35-21(40-13(3)49)28(57)26(55)18(8-45)61-35/h11,16-38,43-47,52-59H,6-10H2,1-5H3,(H,39,48)(H,40,49)(H,41,50)(H,42,51)/t11-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35?,36?,37?,38?/m0/s1	C38H66N4O25	HPG-Beta2-N5a	C[C@@H]1OC(O[C@@H]2[C@@H](CO)OC(O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O	978.94240				pmid	2817893;	;formula	C38H66N4O25
chebi:75418				2,4,4',6-tetrahydroxydibenzoylmethane		LYBOINSLCFYPDG-UHFFFAOYSA-N	Oc1ccc(cc1)C(=O)CC(=O)c1c(O)cc(O)cc1O	288.25220	1-(4-hydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propane-1,3-dione	naringenin dibenzoylmethane tautomer	C15H12O6	InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)11(18)7-14(21)15-12(19)5-10(17)6-13(15)20/h1-6,16-17,19-20H,7H2		chebi:67265	chebi:76224		metacyc	CPD-12655;	;pmid	19411659;	;formula	C15H12O6;	;reaxys	5349904
chebi:87724				(S)-prasugrel		373.443	DTGLZDAWLRGWQN-IBGZPJMESA-N	N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@@H](C3=C(C=CC=C3)F)C(=O)C4CC4	5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate	C20H20FNO3S	InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3/t19-/m0/s1		chebi:87723		reaxys	23246386;	;formula	C20H20FNO3S
chebi:109460				2-[(4-methyl-2-pyrimidinyl)thio]-1-(3-nitrophenyl)ethanone		YCTJDGGSVYNCHN-UHFFFAOYSA-N	CC1=NC(=NC=C1)SCC(=O)C2=CC(=CC=C2)[N+](=O)[O-]	InChI=1S/C13H11N3O3S/c1-9-5-6-14-13(15-9)20-8-12(17)10-3-2-4-11(7-10)16(18)19/h2-7H,8H2,1H3	289.311	C13H11N3O3S		chebi:76224		lincs	LSM-20857;	;formula	C13H11N3O3S
chebi:98075				2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-(propylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methylphenyl)acetamide		LTDWREVRDPXYNK-WNOPAQSVSA-N	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@@H](O3)CC(=O)NC4=CC=CC=C4C)N(C2=O)C	C27H34N4O5	InChI=1S/C27H34N4O5/c1-4-13-28-27(34)29-18-9-12-23-20(14-18)26(33)31(3)22-11-10-19(36-24(22)16-35-23)15-25(32)30-21-8-6-5-7-17(21)2/h5-9,12,14,19,22,24H,4,10-11,13,15-16H2,1-3H3,(H,30,32)(H2,28,29,34)/t19-,22+,24-/m1/s1	494.584		chebi:13248		lincs	LSM-9454;	;formula	C27H34N4O5
chebi:17162		chebi:19755	chebi:11645		2-oxostearate		InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h2-16H2,1H3,(H,20,21)/p-1	C18H33O3	297.45282	JUCAMRNDACLKGY-UHFFFAOYSA-M	2-oxooctadecanoate	CCCCCCCCCCCCCCCCC(=O)C([O-])=O		chebi:35179		kegg	C00869;	;formula	C18H33O3
chebi:97320				N-[(2R,3R,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide		C24H30N2O5S	InChI=1S/C24H30N2O5S/c1-17-6-9-21(10-7-17)32(29,30)25-22-11-8-20(31-23(22)16-27)14-24(28)26-13-12-18-4-2-3-5-19(18)15-26/h2-7,9-10,20,22-23,25,27H,8,11-16H2,1H3/t20-,22-,23+/m1/s1	458.572	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3	YSHLOQAWMNLOEI-MZYLBHOOSA-N				lincs	LSM-8699;	;formula	C24H30N2O5S
chebi:16049		chebi:13266	chebi:20865	chebi:3266		CDP-abequose		533.31834	C15H25N3O14P2	cytidine 5'-[3-(3,6-dideoxy-D-xylo-hexopyranosyl) dihydrogen diphosphate]	JHEDABDMLBOYRG-RIGMPVOTSA-N	C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O	InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7-,8-,9-,11-,12-,13-,14?/m1/s1				formula	C15H25N3O14P2
chebi:77374				beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo		2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-D-manno-oct-2-ulopyranosonic acid	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-(5R)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->5)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-L-erythro-hex-2-ulopyranosonic acid	C52H90N3O43P	FPTVREBDLVYXBL-RJMPPLBXSA-N	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@@H](O[C@@H]4[C@H](O)CC(O)(O[C@@H]4[C@H](O)CO)C(O)=O)O[C@@H]3[C@@H](O)CO)O[C@@H]2CO)[C@@H]1O	N-acetyl-alpha-D-glucosaminyl-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->4)]-L-glycero-alpha-D-manno-heptosyl-(1->5)-3-deoxy-D-manno-oct-2-ulosonic acid	InChI=1S/C52H90N3O43P/c1-13(63)54-23-28(72)25(69)19(9-59)85-45(23)93-40-27(71)21(11-61)87-48(33(40)77)92-39-22(12-62)88-47(31(75)30(39)74)95-43-37(17(67)7-57)91-49(90-36-15(65)5-52(81,51(79)80)97-38(36)18(68)8-58)34(78)41(43)94-50-44(96-46-24(55-14(2)64)29(73)26(70)20(10-60)86-46)42(98-99(82,83)84-4-3-53)32(76)35(89-50)16(66)6-56/h15-50,56-62,65-78,81H,3-12,53H2,1-2H3,(H,54,63)(H,55,64)(H,79,80)(H,82,83)/t15-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30-,31-,32-,33-,34+,35-,36-,37-,38-,39-,40+,41-,42+,43-,44+,45+,46-,47+,48+,49+,50-,52?/m1/s1	beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->4)-[alpha-D-GlcNAc-(1->2)-3-PEA-L-alpha-D-Hep-(1->3)]-L-alpha-D-Hep-(1->5)-Kdo	1476.23910				pmid	24013955;	;formula	C52H90N3O43P
chebi:82224				Eglinazine		231.64000	IAUFMJOLSFEAIJ-UHFFFAOYSA-N	CCNc1nc(Cl)nc(NCC(O)=O)n1	InChI=1S/C7H10ClN5O2/c1-2-9-6-11-5(8)12-7(13-6)10-3-4(14)15/h2-3H2,1H3,(H,14,15)(H2,9,10,11,12,13)	C7H10ClN5O2		chebi:83925		cas	68228-19-3;	;kegg	C19102;	;formula	C7H10ClN5O2
chebi:61934				beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-)		beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol	D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol	beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate	C42H72N2O22P2(C5H8)n		chebi:57570		pmid	11278778	15987956	19929855	15044395	19282279;	;formula	C42H72N2O22P2(C5H8)n
chebi:66599				luzonial B		[H][C@@]12[C@@H](O)OC[C@]1(O)[C@H](C[C@@H]2C(=C)C=O)OC(=O)\\C=C/c1ccc(O)cc1	InChI=1S/C19H20O7/c1-11(9-20)14-8-15(19(24)10-25-18(23)17(14)19)26-16(22)7-4-12-2-5-13(21)6-3-12/h2-7,9,14-15,17-18,21,23-24H,1,8,10H2/b7-4-/t14-,15+,17-,18+,19+/m1/s1	HJTBDPQCVMXWMZ-FESMDYCJSA-N	C19H20O7	360.35790	(1S,3aS,4S,6S,6aS)-1,3a-dihydroxy-6-(3-oxoprop-1-en-2-yl)hexahydro-1H-cyclopenta[c]furan-4-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate		chebi:35681	chebi:36087	chebi:17478	chebi:37407	chebi:26878		pmid	15635247;	;formula	C19H20O7;	;reaxys	10132478
chebi:50478				ditellane		bis(hydridotellurium)(Te--Te)	H2Se2	dihydrogen ditellanide	HTeTeH	[H][Te][Te][H]	InChI=1S/H2Te2/c1-2/h1-2H	H2Te2	ditellane	JVCDLODDVKFSTM-UHFFFAOYSA-N	257.21588				gmelin	239518;	;formula	H2Se2
chebi:101811				(4S,7R,8S)-N-(3,5-dimethyl-4-isoxazolyl)-14-[[(3-fluoroanilino)-oxomethyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		596.651	InChI=1S/C30H37FN6O6/c1-17-14-37(30(40)34-27-19(3)35-43-20(27)4)18(2)16-42-25-11-10-23(13-24(25)28(38)36(5)15-26(17)41-6)33-29(39)32-22-9-7-8-21(31)12-22/h7-13,17-18,26H,14-16H2,1-6H3,(H,34,40)(H2,32,33,39)/t17-,18+,26-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C	C30H37FN6O6	DJGRJRLVSKCCNZ-FIAZIHOUSA-N		chebi:24995		lincs	LSM-13173;	;formula	C30H37FN6O6
chebi:61914				N(omega),N'(omega)-dimethyl-L-arginine zwitterion		C8H18N4O2	HVPFXCBJHIIJGS-LURJTMIESA-N	N(3),N(4)-dimethylarginine zwitterion	CN\\C(NCCC[C@H]([NH3+])C([O-])=O)=N\\C	202.25410	(2S)-2-azaniumyl-5-(N',N''-dimethylcarbamimidamido)pentanoate	N(3),N(4)-dimethyl-L-arginine zwitterion	symmetric dimethylarginine zwitterion	InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1				formula	C8H18N4O2
chebi:104090				1-(1,3-benzodioxol-5-yl)-2-(1,2-dihydroimidazo[1,2-a]benzimidazol-4-yl)ethanol		C18H17N3O3	323.347	InChI=1S/C18H17N3O3/c22-15(12-5-6-16-17(9-12)24-11-23-16)10-21-14-4-2-1-3-13(14)20-8-7-19-18(20)21/h1-6,9,15,22H,7-8,10-11H2	AUSZIBBUZHVDLH-UHFFFAOYSA-N	C1CN2C3=CC=CC=C3N(C2=N1)CC(C4=CC5=C(C=C4)OCO5)O				lincs	LSM-15448;	;formula	C18H17N3O3
chebi:80058				Chivosazole B		FWDYAUGDLMQNBQ-XZXGPIRGSA-N	CO[C@H]1[C@H](OC2\\C=C/C=C/c3coc(n3)C(C)C(O)CC(O)\\C=C\\C=C\\C=C/C(C)C(OC(=O)\\C=C/C=C/C=C\\C(C)=C\\C2C)C(C)C(O)CC(C)O)O[C@H](C)[C@@H](O)[C@@H]1OC	852.06100	C48H69NO12	InChI=1S/C48H69NO12/c1-30-20-14-10-13-17-25-42(54)61-44(34(5)39(52)27-33(4)50)31(2)21-15-11-12-16-23-38(51)28-40(53)35(6)47-49-37(29-58-47)22-18-19-24-41(32(3)26-30)60-48-46(57-9)45(56-8)43(55)36(7)59-48/h10-26,29,31-36,38-41,43-46,48,50-53,55H,27-28H2,1-9H3/b12-11+,13-10+,20-14-,21-15-,22-18+,23-16+,24-19-,25-17-,30-26+/t31?,32?,33?,34?,35?,36-,38?,39?,40?,41?,43-,44?,45+,46-,48+/m1/s1				kegg	C15729;	;formula	C48H69NO12
chebi:94434				3,3-diphenyl-N-(1-phenylethyl)-1-propanamine		C23H25N	315.452	CC(C1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3	InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3	NMKSAYKQLCHXDK-UHFFFAOYSA-N				lincs	LSM-5133;	;formula	C23H25N
chebi:31054				12-Deoxyaklanonic acid		12-Deoxyaklanonic acid	InChI=1S/C21H18O7/c1-2-13(22)9-15(24)18-12(8-16(25)26)7-11-6-10-4-3-5-14(23)17(10)20(27)19(11)21(18)28/h3-5,7,23,28H,2,6,8-9H2,1H3,(H,25,26)	CCC(=O)CC(=O)c1c(CC(O)=O)cc2Cc3cccc(O)c3C(=O)c2c1O	GOOWFUBMXUJYPR-UHFFFAOYSA-N	382.364	C21H18O7				kegg	C12420;	;formula	C21H18O7
chebi:24323				glutamyl-L-amino acid		glutamyl-L-amino acids		chebi:46761		
chebi:66974				phosphatidylcholine 44:5		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC 44:5	C52H94NO8P	GPCho(44:5)	891.67166	PC(44:5)	phosphatidylcholine 44:5		chebi:57643		formula	C52H94NO8P
chebi:84458				1-oleoyl-2,3-di-linoleoyl-sn-glycerol		C57H100O6	881.40030	1-(9Z-octadecenoyl)-2,3-di-(9Z,12Z-octadecadienoyl)-sn-glycerol	TG(18:1w9/18:2w6/18:2w6)	3-[(9Z)-octadec-9-enoyloxy]propane-1,2-diyl (9Z,12Z,9'Z,12'Z)bis-octadeca-9,12-dienoate	TG(18:1n9/18:2n6/18:2n6)	VVEBTVMJPTZDHO-YQFZQLSNSA-N	TAG(18:1w9/18:2w6/18:2w6)	TAG(18:1/18:2/18:2)	InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25-30,54H,4-15,17,20,22-24,31-53H2,1-3H3/b19-16-,21-18-,28-25-,29-26-,30-27-/t54-/m0/s1	TG(18:1/18:2/18:2)	TAG(18:1n9/18:2n6/18:2n6)	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	TG(18:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z))		chebi:64615		hmdb	HMDB05461;	;formula	C57H100O6;	;lipid_maps_instance	LMGL03010327
chebi:40367				1-[3,3-dimethyl-2-(2-2-methylaminopropionylamino)butyryl]-4-phenoxypyrrolidine-2-[N-(1,2,3,4-tetrahydronaphthalen-1-yl)]carboxamide		N-methyl-L-alanyl-3-methyl-L-valyl-(4S)-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide	534.68974	[H]N(C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(Oc2c([H])c([H])c([H])c([H])c2[H])C1([H])[H])[C@@]1([H])c2c([H])c([H])c([H])c([H])c2C([H])([H])C([H])([H])C1([H])[H]	InChI=1S/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23-,25+,26-,27+/m0/s1	1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE	C31H42N4O4	QKPXPZYQPBWDHS-MCJAPYMPSA-N		chebi:46770		pdbechem	997;	;formula	C31H42N4O4
chebi:59849				ecothiopate iodide		S-beta-dimethylaminoethyl-O,O-diethylthionophosphate methiodide	S-(2-dimethylaminoethyl)-O,O-diethylphosphorothioate methiodide	2-[(diethoxyphosphinyl)thio]-N,N,N-trimethylethanaminium iodide	ecothiopate iodide	O,O-diethyl S-2-trimethylammonium ethylphosphonothiolate iodide	[I-].CCOP(=O)(OCC)SCC[N+](C)(C)C	InChI=1S/C9H23NO3PS.HI/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5;/h6-9H2,1-5H3;1H/q+1;/p-1	S-(2-(N,N,N-trimethylammonio)ethyl) O,O-diethylphosphorothiolate iodide	2-[(diethoxyphosphoryl)sulfanyl]-N,N,N-trimethylethanaminium iodide	OVXQHPWHMXOFRD-UHFFFAOYSA-M	ioduro de ecotiopato	ecothiopati iodidum	N-(2-(diethoxyphosphinylthio)ethyl)trimethylammonium iodide	2-diethoxy-phosphinylthioethyl-trimethylammonium iodide	C9H23INO3PS	diethoxyphosphinylthiocholine iodide	iodure d'ecothiopate	ecothiophate iodide	(2-mercaptoethyl)trimethylammonium iodidie O,O-diethyl phosphorothioate	diethoxyphosphoryl-thiocholine iodide	383.22700				beilstein	3762945;	;kegg	D02193;	;formula	C9H23INO3PS;	;patent	US2911430;	;cas	513-10-0;	;drugbank	DB01057
chebi:62099				alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-D-GlcNAc		Gala1-3(Fuca1-2)Galb1-4GlcNAc	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	NKJKPKMCVCXPMF-ZMQUGIHSSA-N	alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-D-GlcpNAc	C26H45NO20	(Gal)2 (GlcNAc)1 (LFuc)1	InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)14(34)9(4-29)44-26(22)45-20-10(5-30)42-23(40)11(15(20)35)27-7(2)31/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+,21-,22+,23?,24-,25+,26-/m0/s1	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine	6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	Galalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAc	691.63020				kegg	G00604;	;pmid	21981750	7688662	25568069	16133833	19443021	4110197;	;formula	C26H45NO20
chebi:110014				(2R)-2-[(4S,5S)-8-(1-cyclopentenyl)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C26H40N2O5S	492.673	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)CC4CCOCC4)[C@H](C)CO	InChI=1S/C26H40N2O5S/c1-19-15-28(20(2)18-29)34(30,31)26-9-8-23(22-6-4-5-7-22)14-24(26)33-25(19)17-27(3)16-21-10-12-32-13-11-21/h6,8-9,14,19-21,25,29H,4-5,7,10-13,15-18H2,1-3H3/t19-,20+,25+/m0/s1	WLSSZJWPMNLWIC-WZOHSFFVSA-N		chebi:35618		lincs	LSM-21441;	;formula	C26H40N2O5S
chebi:77061				4,8-dimethylnonanoyl-CoA(4-)		CC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C32H52N7O17P3S	931.78000	4,8-dimethylnonanoyl-CoA	InChI=1S/C32H56N7O17P3S/c1-19(2)7-6-8-20(3)9-10-23(41)60-14-13-34-22(40)11-12-35-30(44)27(43)32(4,5)16-53-59(50,51)56-58(48,49)52-15-21-26(55-57(45,46)47)25(42)31(54-21)39-18-38-24-28(33)36-17-37-29(24)39/h17-21,25-27,31,42-43H,6-16H2,1-5H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-4/t20?,21-,25-,26-,27+,31-/m1/s1	YGNKJFPEXQCWDB-ANHZDMDASA-J		chebi:90546	chebi:68458		pmid	11673457;	;formula	C32H52N7O17P3S
chebi:130393				LSM-41942		446.539	C27H30N2O4	POYXIPLFSJWUBD-MZKUHISZSA-N	InChI=1S/C27H30N2O4/c30-18-24-26(21-10-8-20(9-11-21)7-6-19-4-2-1-3-5-19)23-16-28(17-25(31)29(23)24)27(32)22-12-14-33-15-13-22/h1-11,22-24,26,30H,12-18H2/t23-,24-,26+/m1/s1	C1COCCC1C(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5				lincs	LSM-41942;	;formula	C27H30N2O4
chebi:95664				(8R,9R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C23H33Cl2N5O3/c1-16-11-29(17(2)14-31)23(32)5-4-8-30-19(10-26-27-30)15-33-22(16)13-28(3)12-18-6-7-20(24)21(25)9-18/h6-7,9-10,16-17,22,31H,4-5,8,11-15H2,1-3H3/t16-,17-,22+/m1/s1	C23H33Cl2N5O3	498.447	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	FSJQCDSATLDVBC-YVHKJVDXSA-N		chebi:24995		lincs	LSM-7043;	;formula	C23H33Cl2N5O3
chebi:101443				(4R,7R,8S)-N-(2-fluorophenyl)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxopropylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		InChI=1S/C27H35FN4O5/c1-6-25(33)29-19-11-12-23-20(13-19)26(34)31(4)15-24(36-5)17(2)14-32(18(3)16-37-23)27(35)30-22-10-8-7-9-21(22)28/h7-13,17-18,24H,6,14-16H2,1-5H3,(H,29,33)(H,30,35)/t17-,18-,24-/m1/s1	RUAQTZPJPSJOEM-QZTZHPFYSA-N	514.590	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)NC3=CC=CC=C3F)C	C27H35FN4O5		chebi:24995		lincs	LSM-12806;	;formula	C27H35FN4O5
chebi:131714				furagin		furazidin	1-{[3-(5-nitro-2-furyl)prop-2-en-1-ylidene]amino}imidazolidine-2,4-dione	264.195	N1(CC(NC1=O)=O)N=CC=CC=2OC(=CC2)[N+]([O-])=O	Furagin	NF-416	furazidine	1-((3-(5-nitro-2-furyl)allylidene)amino)-hydantoin	NF 416	DECBQELQORZLLP-UHFFFAOYSA-N	NF416	C10H8N4O5	InChI=1S/C10H8N4O5/c15-8-6-13(10(16)12-8)11-5-1-2-7-3-4-9(19-7)14(17)18/h1-5H,6H2,(H,12,15,16)	Akritoin				kegg	D07998;	;formula	C10H8N4O5;	;cas	1672-88-4;	;patent	WO9841520;	;reaxys	307076;	;pmid	18060746	9172693	9411425	468451	10809412
chebi:123620				3-(2-fluorophenyl)-1-[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-1-[(2R)-1-hydroxypropan-2-yl]urea		C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC	499.573	InChI=1S/C23H31F2N3O5S/c1-16(13-28(17(2)15-29)23(30)26-21-8-6-5-7-20(21)25)22(33-4)14-27(3)34(31,32)19-11-9-18(24)10-12-19/h5-12,16-17,22,29H,13-15H2,1-4H3,(H,26,30)/t16-,17-,22-/m1/s1	DYSXQKGXYVAXRN-DRSNIGMVSA-N	C23H31F2N3O5S		chebi:35358		lincs	LSM-35062;	;formula	C23H31F2N3O5S
chebi:133198				carboxyibuprofen anion		carboxyibuprofen anions		chebi:35693		formula	
chebi:84943				alpha-Neup5,9Ac2-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		NeuAc(9Ac)alpha2-6Galbeta1-4GlcNAcbeta	N,9-O-diacetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)COC(C)=O)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	InChI=1S/C27H44N2O20/c1-8(31)28-15-11(34)4-27(26(42)43,49-23(15)17(36)12(35)6-44-10(3)33)45-7-14-18(37)20(39)21(40)25(47-14)48-22-13(5-30)46-24(41)16(19(22)38)29-9(2)32/h11-25,30,34-41H,4-7H2,1-3H3,(H,28,31)(H,29,32)(H,42,43)/t11-,12+,13+,14+,15+,16+,17+,18-,19+,20-,21+,22+,23+,24+,25-,27+/m0/s1	C27H44N2O20	5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	Neu5,9Ac2a2-6Galb1-4GlcNAcb	alpha-Neu5,9Ac2-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc	Neu5,9Ac2alpha2-6Galbeta1-4GlcNAcbeta	716.63970	FWTLIJVUGNVUON-ICTHHDDWSA-N				pmid	25568069;	;formula	C27H44N2O20
chebi:28882		chebi:3042	chebi:22734		2-benzoylsuccinyl-CoA		2-benzoylsuccinoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[2-(carboxymethyl)-3-oxo-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	2-Benzoylsuccinyl-CoA	Benzoylsuccinyl-CoA	971.71422	2-benzoylsuccinyl-coenzyme A	C32H44N7O20P3S	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)C(=O)c1ccccc1	2-benzoylsuccinoyl-CoA	SGNPJINSCKFITG-IHEBCORQSA-N	InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,24-26,30,44-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18?,19-,24-,25-,26+,30-/m1/s1		chebi:17984		kegg	C09820;	;pmid	11418570	10589736;	;formula	C32H44N7O20P3S
chebi:73529				Leu-Asn		L-leucyl-L-asparagine	C10H19N3O4	InChI=1S/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1	CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O	LN	leucylasparagine	L-N	L-Leu-L-Asn	MLTRLIITQPXHBJ-BQBZGAKWSA-N	245.27560		chebi:46761		hmdb	HMDB28924;	;reaxys	1728613;	;formula	C10H19N3O4
chebi:58629				N-formyl-L-kynurenine zwitterion		C11H12N2O4	InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1	BYHJHXPTQMMKCA-QMMMGPOBSA-N	(2S)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate	[NH3+][C@@H](CC(=O)c1ccccc1NC=O)C([O-])=O	236.22400				formula	C11H12N2O4
chebi:105935				3-(2-benzofuranyl)-N-(4-nitrophenyl)-1-phenyl-4-pyrazolecarboxamide		ZISNFUWXYMUHOP-UHFFFAOYSA-N	C24H16N4O4	C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC4=CC=CC=C4O3)C(=O)NC5=CC=C(C=C5)[N+](=O)[O-]	InChI=1S/C24H16N4O4/c29-24(25-17-10-12-19(13-11-17)28(30)31)20-15-27(18-7-2-1-3-8-18)26-23(20)22-14-16-6-4-5-9-21(16)32-22/h1-15H,(H,25,29)	424.409				lincs	LSM-17296;	;formula	C24H16N4O4
chebi:88658				PI(18:2(9Z,12Z)/20:3(5Z,8Z,11Z))		PI(18:2/20:3)	PIno(18:2n6/20:3n9)	CQDXWSUINUWFQX-XESSABTASA-N	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])(O)=O	PIno(18:2/20:3)	Phosphatidylinositol(18:2w6/20:3w9)	PI(18:2w6/20:3w9)	Phosphatidylinositol(18:2n6/20:3n9)	PIno(38:5)	PI(38:5)	1-Linoleoyl-2-meadoyl-sn-glycero-3-phosphoinositol	885.114	1-(9Z,12Z-Octadecadienoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(18:2w6/20:3w9)	C47H81O13P	InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21-22,24,28,30,39,42-47,50-54H,3-11,13,15-16,20,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b14-12-,19-17-,21-18-,24-22-,30-28-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	PI(18:2n6/20:3n9)	Phosphatidylinositol(38:5)	Phosphatidylinositol(18:2/20:3)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09854;	;metacyc	Phosphatidylinositols;	;formula	C47H81O13P;	;pmid	20671299
chebi:130749				1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		IOGICXGLCRDSGV-KLOSBIIFSA-N	C41H49F3N4O5	InChI=1S/C41H49F3N4O5/c1-27-23-48(28(2)26-49)39(50)35-22-33(45-40(51)46-36-14-9-12-31-11-5-6-13-34(31)36)19-20-37(35)53-29(3)10-7-8-21-52-38(27)25-47(4)24-30-15-17-32(18-16-30)41(42,43)44/h5-6,9,11-20,22,27-29,38,49H,7-8,10,21,23-26H2,1-4H3,(H2,45,46,51)/t27-,28-,29+,38+/m0/s1	734.848	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5=CC=C(C=C5)C(F)(F)F		chebi:24995		lincs	LSM-42298;	;formula	C41H49F3N4O5
chebi:121339				N-cyclohexyl-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-furancarboxamide		C22H24N2O4	InChI=1S/C22H24N2O4/c1-27-18-9-10-19-15(13-18)12-16(21(25)23-19)14-24(17-6-3-2-4-7-17)22(26)20-8-5-11-28-20/h5,8-13,17H,2-4,6-7,14H2,1H3,(H,23,25)	COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(C3CCCCC3)C(=O)C4=CC=CO4	IXCINVHJYGJTMJ-UHFFFAOYSA-N	380.438				lincs	LSM-32782;	;formula	C22H24N2O4
chebi:15903		chebi:41140	chebi:10397	chebi:22795	chebi:12373		beta-D-glucose		BETA-D-GLUCOSE	beta-D-glucopyranose	180.15588	WQZGKKKJIJFFOK-VFUOTHLCSA-N	C6H12O6	beta-D-Glucose	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1	beta-D-glucose	OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O		chebi:4167		cas	492-61-5;	;pdbechem	BGC;	;kegg	C00221;	;gmelin	648637;	;formula	C6H12O6;	;beilstein	1281607;	;drugbank	DB02379;	;pmid	19443021	25568069;	;reaxys	1281607
chebi:32650				L-asparaginate		DCXYFEDJOCDNAF-REOHCLBHSA-M	InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m0/s1	131.11006	N[C@@H](CC(N)=O)C([O-])=O	C4H7N2O3	(2S)-2,4-diamino-4-oxobutanoate	L-asparaginate	L-asparagine anion		chebi:59814	chebi:32660		beilstein	6115348;	;hmdb	HMDB00168;	;gmelin	327371;	;formula	C4H7N2O3;	;reaxys	6115348
chebi:130145				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C30H43N5O5/c1-22-18-35(23(2)21-36)30(38)17-25-16-26(32-29(37)8-11-34-12-14-39-15-13-34)4-5-27(25)40-28(22)20-33(3)19-24-6-9-31-10-7-24/h4-7,9-10,16,22-23,28,36H,8,11-15,17-21H2,1-3H3,(H,32,37)/t22-,23+,28-/m1/s1	C30H43N5O5	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	ZUUUVKJMPUIRPC-AWVRMFGXSA-N	553.694				lincs	LSM-41695;	;formula	C30H43N5O5
chebi:80491				pinostrobin		(2S)-5-hydroxy-7-methoxyflavanone	C16H14O4	dihydrotectochrysin	InChI=1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3/t14-/m0/s1	ORJDDOBAOGKRJV-AWEZNQCLSA-N	COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccccc1	(2S)-5-hydroxy-7-methoxy-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one	270.28000	Pinocembrin-7-methylether		chebi:38738	chebi:38748		kegg	C16419;	;formula	C16H14O4;	;lipid_maps_instance	LMPK12140216;	;cas	480-37-5;	;reaxys	90359;	;knapsack	C00008144;	;pmid	25519455	24680612	25138354
chebi:47007				ribopyranose		C5H10O5	ribopyranose	rel-(3R,4R,5R)-tetrahydro-2H-pyran-2,3,4,5-tetrol		chebi:33942		formula	C5H10O5
chebi:133590				3-methoxycatechol monosulfate		3-methoxycatechol monosulfates		chebi:25235	chebi:37919		formula	
chebi:102070				LSM-13430		507.665	FOMDXHZXOKRLRD-RZIGYZOXSA-N	C30H41N3O4	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	InChI=1S/C30H41N3O4/c1-21-17-33(22(2)19-34)29(35)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-37-28(21)18-32(3)30(36)31-24-12-5-4-6-13-24/h7-11,14-16,21-22,24,28,34H,4-6,12-13,17-20H2,1-3H3,(H,31,36)/t21-,22+,28-/m1/s1				lincs	LSM-13430;	;formula	C30H41N3O4
chebi:34640				Chrysoidine free base		IWRVPXDHSLTIOC-FOCLMDBBSA-N	C12H12N4	InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2/b16-15+	Grasan Chrysoidine	212.251	Nc1ccc(c(N)c1)\\N=N\\c1ccccc1	Chrysoidine free base				cas	495-54-5;	;kegg	C14617;	;formula	C12H12N4
chebi:80891				Picrasin D		COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(C)[C@@H]5OCO[C@H]5[C@@H]([C@@]34C)[C@@]2(C)C1=O	GNPWDPZTRHBTJY-ZXXQBWPGSA-N	InChI=1S/C22H30O6/c1-10-6-14(25-5)20(24)22(4)12(10)7-15-21(3)13(8-16(23)28-15)11(2)17-18(19(21)22)27-9-26-17/h6,10-13,15,17-19H,7-9H2,1-5H3/t10-,11?,12+,13+,15-,17+,18-,19+,21-,22+/m1/s1	390.47000	C22H30O6				cas	33204-37-4;	;kegg	C17051;	;formula	C22H30O6
chebi:116803				3-[[2-benzofuranyl(oxo)methyl]amino]benzoic acid ethyl ester		InChI=1S/C18H15NO4/c1-2-22-18(21)13-7-5-8-14(10-13)19-17(20)16-11-12-6-3-4-9-15(12)23-16/h3-11H,2H2,1H3,(H,19,20)	CCOC(=O)C1=CC(=CC=C1)NC(=O)C2=CC3=CC=CC=C3O2	C18H15NO4	IANBWWKJDIHYFC-UHFFFAOYSA-N	309.317				lincs	LSM-28255;	;formula	C18H15NO4
chebi:59514				cinolazepam		cinolazepam	7-chloro-5-(o-fluorophenyl)-2,3-dihydro-3-hydroxy-2-oxo-1H-1,4-benzodiazepine-1-propionitrile	cinolazepamum	357.76600	InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2	OC1N=C(c2ccccc2F)c2cc(Cl)ccc2N(CCC#N)C1=O	XAXMYHMKTCNRRZ-UHFFFAOYSA-N	1-(2-cyanoethyl)-7-chloro-3-hydroxy-5-(2'-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one	C18H13ClFN3O2	7-chloro-5-(2-fluorophenyl)-2,3-dihydro-3-hydroxy-2-oxo-1H-1,4-benzodiazepine-1-propanenitrile	3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-1-yl]propanenitrile				beilstein	5359831;	;kegg	D07328;	;formula	C18H13ClFN3O2;	;drugbank	DB01594;	;cas	75696-02-5;	;patent	US4388313	DE2950235
chebi:131502				7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid		7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid	ZIDQIOZJEJFMOH-UHFFFAOYSA-N	368.469	C19H32N2O5	C(CN1C(NC(C1CCCCCCC(O)=O)=O)=O)C(C2CCCCC2)O	3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid	InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)		chebi:35681	chebi:25384		cas	75693-75-3;	;reaxys	964618;	;formula	C19H32N2O5
chebi:125195				N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[4-(2-oxo-3-oxazolidinyl)phenyl]methyl]-2'-spiro[indole-3,5'-oxolane]yl]-N-(phenylmethyl)acetamide		C[C@H]1[C@@H]([C@H](O[C@@]12C3=CC=CC=C3N(C2=O)CC4=CC=C(C=C4)N5CCOC5=O)CC(=O)N(CCO)CC6=CC=CC=C6)[Si](C)(C)C7=CC=C(C=C7)OC	CABDNGHWHLNZPZ-ROOVVSHOSA-N	C42H47N3O7Si	InChI=1S/C42H47N3O7Si/c1-29-39(53(3,4)34-20-18-33(50-2)19-21-34)37(26-38(47)43(22-24-46)27-30-10-6-5-7-11-30)52-42(29)35-12-8-9-13-36(35)45(40(42)48)28-31-14-16-32(17-15-31)44-23-25-51-41(44)49/h5-21,29,37,39,46H,22-28H2,1-4H3/t29-,37+,39-,42+/m0/s1	733.925				lincs	LSM-36662;	;formula	C42H47N3O7Si
chebi:117306				2-[(1S,3S,4aR,9aS)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclopentylacetamide		C26H31N3O5	C1CCC(C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5	MCJXNBRGFCMFNB-PYTYSOFPSA-N	465.542	InChI=1S/C26H31N3O5/c30-15-23-25-21(13-19(33-23)14-24(31)27-16-8-4-5-9-16)20-12-18(10-11-22(20)34-25)29-26(32)28-17-6-2-1-3-7-17/h1-3,6-7,10-12,16,19,21,23,25,30H,4-5,8-9,13-15H2,(H,27,31)(H2,28,29,32)/t19-,21+,23-,25-/m0/s1				lincs	LSM-28755;	;formula	C26H31N3O5
chebi:63797				3-hydroxy-4-methoxybenzoate		COc1ccc(cc1O)C([O-])=O	LBKFGYZQBSGRHY-UHFFFAOYSA-M	isovanillate	InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1	C8H7O4	167.13880	3-hydroxy-4-methoxybenzoate		chebi:25388	chebi:25236		pmid	1083208	7813485	16707678	11327601;	;formula	C8H7O4;	;reaxys	6504382
chebi:18363		chebi:11143	chebi:18872	chebi:490		reticulinylium		1,2-Dehydroreticuline	3,4-Dihydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-(methyl-14C)-isoquinolinium	328.38230	7-hydroxy-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-3,4-dihydroisoquinolinium	1,2-Dehydroreticulinium	COc1ccc(CC2=[N+](C)CCc3cc(OC)c(O)cc23)cc1O	InChI=1S/C19H21NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11H,6-8H2,1-3H3,(H-,21,22)/p+1	C19H22NO4	ZALYXKJOOUDZCC-UHFFFAOYSA-O				kegg	C06167;	;formula	C19H22NO4;	;cas	16202-17-8;	;pmid	15081299	15921406;	;knapsack	C00027111;	;reaxys	4158880
chebi:16374		chebi:25184	chebi:14582	chebi:6749		menaquinone		a menaquinone	Menatetrenone	(C5H8)nC11H8O2	Menaquinone	vitamin K2		chebi:25185		wikipedia	Vitamin_K2;	;cas	11032-49-8;	;kegg	C00828;	;formula	(C5H8)nC11H8O2
chebi:89103				PC(20:1(11Z)/18:4(6Z,9Z,12Z,15Z))		GPCho(20:1/18:4)	Phosphatidylcholine(38:5)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Lecithin	PC(20:1n9/18:4n3)	GPCho(20:1w9/18:4w3)	(2-{[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	C46H82NO8P	GPCho(38:5)	PC(38:5)	1-Eicosenoyl-2-stearidonoyl-sn-glycero-3-phosphocholine	808.121	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-22,24,29,31,44H,6-8,10,12-14,16,18-19,23,25-28,30,32-43H2,1-5H3/b11-9-,17-15-,22-20-,24-21-,31-29-/t44-/m1/s1	PC(20:1/18:4)	GPCho(20:1n9/18:4n3)	Phosphatidylcholine(20:1/18:4)	PC(20:1w9/18:4w3)	Phosphatidylcholine(20:1n9/18:4n3)	PC aa C38:5	YDPVXGLBOPTMBY-SNMLGIRPSA-N	Phosphatidylcholine(20:1w9/18:4w3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08306;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO8P;	;pmid	24023812
chebi:32352				p-Hydroxypropiophenone		Paroxypropione	RARSHUDCJQSEFJ-UHFFFAOYSA-N	CCC(=O)c1ccc(O)cc1	C9H10O2	p-Hydroxypropiophenone	150.175	InChI=1S/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3		chebi:22187		cas	70-70-2;	;kegg	C13342	D01870;	;formula	C9H10O2
chebi:129170				4-(dimethylamino)-N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		YRAOJEGTHQJVGH-ZTVFFDQVSA-N	InChI=1S/C32H50N4O7S2/c1-23-20-36(24(2)22-37)32(39)27-19-26(33-45(40,41)31-13-10-18-44-31)14-15-28(27)43-25(3)11-7-8-17-42-29(23)21-35(6)30(38)12-9-16-34(4)5/h10,13-15,18-19,23-25,29,33,37H,7-9,11-12,16-17,20-22H2,1-6H3/t23-,24+,25-,29+/m1/s1	C32H50N4O7S2	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	666.895		chebi:24995		lincs	LSM-40721;	;formula	C32H50N4O7S2
chebi:107678				(4-amino-3-ethyl-2-sulfanylidene-5-thiazolyl)-(4-morpholinyl)methanone		YPIWHELEPHBQIM-UHFFFAOYSA-N	C10H15N3O2S2	InChI=1S/C10H15N3O2S2/c1-2-13-8(11)7(17-10(13)16)9(14)12-3-5-15-6-4-12/h2-6,11H2,1H3	CCN1C(=C(SC1=S)C(=O)N2CCOCC2)N	273.378				lincs	LSM-19057;	;formula	C10H15N3O2S2
chebi:65673				cratoxyarborenone C		424.48620	1,3-dihydroxy-5,7-dimethoxy-2,8-diisoprenylxanthone	InChI=1S/C25H28O6/c1-13(2)7-9-15-17(26)11-19-22(23(15)27)24(28)21-16(10-8-14(3)4)18(29-5)12-20(30-6)25(21)31-19/h7-8,11-12,26-27H,9-10H2,1-6H3	1,3-dihydroxy-5,7-dimethoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one	PGWGLEHDWSDHBH-UHFFFAOYSA-N	COc1cc(OC)c2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C	C25H28O6		chebi:35618	chebi:51149		pmid	11908969;	;formula	C25H28O6;	;reaxys	9093044
chebi:49053				N-carbamoylvaline		N-carbamoylvaline	2-[(aminocarbonyl)amino]-3-methylbutanoic acid	CC(C)C(NC(N)=O)C(O)=O	160.17116	JDXMIYHOSFNZKO-UHFFFAOYSA-N	2-(carbamoylamino)-3-methylbutanoic acid	C6H12N2O3	InChI=1S/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)		chebi:49052		beilstein	1724335;	;formula	C6H12N2O3
chebi:106814				1-(3,5-dimethyl-4-isoxazolyl)-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		OIOMLIQJBPNRTR-NUDCOPPTSA-N	C28H43N5O6	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CNC	545.672	InChI=1S/C28H43N5O6/c1-17-15-33(18(2)16-34)27(35)23-13-22(30-28(36)31-26-20(4)32-39-21(26)5)10-11-24(23)38-19(3)9-7-8-12-37-25(17)14-29-6/h10-11,13,17-19,25,29,34H,7-9,12,14-16H2,1-6H3,(H2,30,31,36)/t17-,18-,19-,25-/m0/s1		chebi:24995		lincs	LSM-18169;	;formula	C28H43N5O6
chebi:61541				3-[[(methylsulfonyl)oxy]ethyl]-5,5-dimethyldihydro-2(3H)-furanone		3-[(1-mesyloxy)ethyl]-5,5-dimethylbutyrolactone	1-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl methanesulfonate	236.28500	InChI=1S/C9H16O5S/c1-6(14-15(4,11)12)7-5-9(2,3)13-8(7)10/h6-7H,5H2,1-4H3	C9H16O5S	CC(OS(C)(=O)=O)C1CC(C)(C)OC1=O	NDYOCZNEUHOZBC-UHFFFAOYSA-N		chebi:25223	chebi:22950		pmid	8075360;	;formula	C9H16O5S
chebi:61270				ciguatoxin HIJKLM cyclic acetal		626.73220	InChI=1S/C32H50O12/c1-14-6-19-20(39-21-9-24-31(5,43-22(21)7-14)13-37-26(42-24)10-25(34)35)8-23-28(40-19)16(3)27(36)30-29(41-23)15(2)17(4)32(44-30)11-18(33)12-38-32/h14-24,26-30,33,36H,6-13H2,1-5H3,(H,34,35)/t14-,15+,16+,17+,18+,19+,20-,21+,22-,23+,24-,26?,27+,28-,29-,30+,31+,32-/m1/s1	[H][C@]12C[C@@H](C)C[C@@]3([H])O[C@@]4(C)COC(CC(O)=O)O[C@]4([H])C[C@]3([H])O[C@]1([H])C[C@]1([H])O[C@]3([H])[C@@H](C)[C@H](C)[C@@]4(C[C@H](O)CO4)O[C@@]3([H])[C@@H](O)[C@H](C)[C@@]1([H])O2	C32H50O12	[(4'S,4aS,5aR,7R,8aS,9aR,10S,11S,11aS,13R,14S,15S,15aR,16aS,17aR,18aS,19aR)-4',11-dihydroxy-4a,7,10,14,15-pentamethyldocosahydro-3'H-spiro[1,3-dioxino[4',5':5,6]pyrano[3,2-b]pyrano[2'',3'':6',7']oxepino[2',3':5,6]pyrano[2,3-g]oxocine-13,2'-furan]-2-yl]acetic acid	JRRGAIHPWWMUAF-OZCQQQCSSA-N		chebi:36468		pmid	19523973;	;formula	C32H50O12
chebi:95581				3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		477.558	InChI=1S/C22H35N7O5/c1-14-9-29(15(2)12-30)20(31)7-6-8-28-10-18(24-26-28)13-33-19(14)11-27(5)22(32)23-21-16(3)25-34-17(21)4/h10,14-15,19,30H,6-9,11-13H2,1-5H3,(H,23,32)/t14-,15-,19-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)N=N2)[C@H](C)CO	ZMFVFBQYBHAIKE-SPYBWZPUSA-N	C22H35N7O5		chebi:24995		lincs	LSM-6960;	;formula	C22H35N7O5
chebi:10000				Vismione D		410.504	InChI=1S/C25H30O5/c1-15(2)6-5-7-16(3)8-9-30-19-11-17-10-18-13-25(4,29)14-21(27)23(18)24(28)22(17)20(26)12-19/h6,8,10-12,26,28-29H,5,7,9,13-14H2,1-4H3/b16-8+	Vismione D	KZPCPZBBGCTGCN-LZYBPNLTSA-N	CC(C)=CCC\\C(C)=C\\COc1cc(O)c2c(O)c3C(=O)CC(C)(O)Cc3cc2c1	C25H30O5				cas	87605-72-9;	;kegg	C09977;	;knapsack	C00003022;	;formula	C25H30O5
chebi:16602		chebi:27099	chebi:15257	chebi:9686		trichloroethene		acetylene trichloride	ClC=C(Cl)Cl	Trichloroethylene	Trichloraethen	InChI=1S/C2HCl3/c3-1-2(4)5/h1H	XSTXAVWGXDQKEL-UHFFFAOYSA-N	Trichloraethylen	Narcogen	1,1-dichloro-2-chloroethylene	trichloraethylenum pro narcosi	triciene	ethylene trichloride	trichlorethylene	trichloroethylene	ethinyl trichloride	TCE	131.38744	trichlor	1,1,2-trichloroethene	C2HCl3	Trichloroethene	trichloroethylenum				wikipedia	Trichloroethylene;	;cas	79-01-6;	;lincs	LSM-37096;	;kegg	C06790;	;hmdb	HMDB29593;	;formula	C2HCl3;	;gmelin	184631;	;um-bbd_compid	c0009;	;beilstein	1736782;	;pmid	14780843	11280697	24517489;	;reaxys	1736782
chebi:92315				1-[4-(4-bromophenyl)-2-thiazolyl]-N-(phenylmethyl)-4-piperidinecarboxamide		InChI=1S/C22H22BrN3OS/c23-19-8-6-17(7-9-19)20-15-28-22(25-20)26-12-10-18(11-13-26)21(27)24-14-16-4-2-1-3-5-16/h1-9,15,18H,10-14H2,(H,24,27)	C1CN(CCC1C(=O)NCC2=CC=CC=C2)C3=NC(=CS3)C4=CC=C(C=C4)Br	HLLDSINCGQRMCD-UHFFFAOYSA-N	456.400	C22H22BrN3OS		chebi:48592		lincs	LSM-2383;	;formula	C22H22BrN3OS
chebi:86434				(25R)-3beta,4beta-dihydroxycholest-5-en-26-oic acid		C27H44O4	YKGKKDOYGJEANO-ZOQSZFPJSA-N	(3beta,4beta,25R)-3,4-dihydroxycholest-5-en-26-oic acid	432.63590	C[C@H](CCC[C@@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)19-10-11-20-18-8-9-22-24(29)23(28)13-15-27(22,4)21(18)12-14-26(19,20)3/h9,16-21,23-24,28-29H,5-8,10-15H2,1-4H3,(H,30,31)/t16-,17-,18+,19-,20+,21+,23+,24-,26-,27-/m1/s1		chebi:25384	chebi:35348		pmid	12077124;	;formula	C27H44O4
chebi:124413				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		389.489	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CNC)[C@@H](C)CO	InChI=1S/C21H31N3O4/c1-13-11-24(14(2)12-25)20(26)9-16-8-17(23-21(27)15-4-5-15)6-7-18(16)28-19(13)10-22-3/h6-8,13-15,19,22,25H,4-5,9-12H2,1-3H3,(H,23,27)/t13-,14-,19-/m0/s1	C21H31N3O4	DLUYSMSGKJYNFL-NJSLBKSFSA-N				lincs	LSM-35855;	;formula	C21H31N3O4
chebi:64394				2-(6-aminohexylamino) 3',5'-cyclic AMP		2-AHA-cAMP	RGMLRJHDNMCVGX-SDBHATRESA-N	443.39470	2-(6-aminohexylamino)adenosine 3',5'-cyclic monophosphate	InChI=1S/C16H26N7O6P/c17-5-3-1-2-4-6-19-16-21-13(18)10-14(22-16)23(8-20-10)15-11(24)12-9(28-15)7-27-30(25,26)29-12/h8-9,11-12,15,24H,1-7,17H2,(H,25,26)(H3,18,19,21,22)/t9-,11-,12-,15-/m1/s1	2-(6-aminohexylamino)adenosine 3',5'-(hydrogen phosphate)	2-(6-aminohexylamino)adenosine 3',5'-(cyclic)phosphate	NCCCCCCNc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c2n1	2-(6-aminohexylamino)adenosine-3',5'-cyclic monophosphate	C16H26N7O6P		chebi:19834		pmid	19119138;	;formula	C16H26N7O6P
chebi:93659				4-(dimethylamino)benzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		C25H21N3O3S	InChI=1S/C25H21N3O3S/c1-28(2)20-14-12-19(13-15-20)24(29)30-16-5-6-17-32-25-27-26-23(31-25)22-11-7-9-18-8-3-4-10-21(18)22/h3-4,7-15H,16-17H2,1-2H3	YOHJBMUZJDYHAD-UHFFFAOYSA-N	CN(C)C1=CC=C(C=C1)C(=O)OCC#CCSC2=NN=C(O2)C3=CC=CC4=CC=CC=C43	443.520				lincs	LSM-4133;	;formula	C25H21N3O3S
chebi:70708				dienogest		dienogest	311.41800	C20H25NO2	InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1	dienogestum	[H][C@@]12CCC3=CC(=O)CCC3=C1CC[C@@]1(C)[C@@]2([H])CC[C@@]1(O)CC#N	[(17beta)-17-hydroxy-3-oxoestra-4,9-dien-17-yl]acetonitrile	(17-hydroxy-3-oxoestra-4,9-dien-17beta-yl)acetonitrile	17alpha-Cyanomethyl-17beta-hydroxyestra-4,9(10)-dien-3-one	AZFLJNIPTRTECV-FUMNGEBKSA-N		chebi:47909	chebi:80291		wikipedia	Dienogest;	;kegg	D03799;	;formula	C20H25NO2;	;cas	65928-58-7;	;patent	WO2008116890	US2010298585	WO2011132045	US6670350	US2008214512	EP1935898;	;pmid	22878119	22366992	21681516	22515510	23003209	22160205	22169052	22413833	22364708	22876102	22459918	22264663	22322156	22003899	22067805	22445438	22149760	22571602	22130322;	;reaxys	5763925
chebi:2701				Anantine		Cn1cnc(c1)[C@H]1CNC(=O)\\C1=C\\c1ccccc1	UKNFHVAQMUDAFF-WHGQRRHOSA-N	C15H15N3O	InChI=1S/C15H15N3O/c1-18-9-14(17-10-18)13-8-16-15(19)12(13)7-11-5-3-2-4-6-11/h2-7,9-10,13H,8H2,1H3,(H,16,19)/b12-7+/t13-/m0/s1	253.300	Anantine				cas	50656-82-1;	;kegg	C10568;	;knapsack	C00002313;	;formula	C15H15N3O
chebi:3403				carboprost		carboprost	(15S)-15-methyl-PGF2alpha	carboprostum	15(S)-15-methyl-PGF2alpha	C21H36O5	Carboprost	368.50750	(5Z,9alpha,11alpha,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oic acid	(15S)-15-methylprostaglandin F2alpha	DLJKPYFALUEJCK-WJDSMEDOSA-N	CCCCC[C@](C)(O)\\C=C\\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O	15(S)-15-methylprostaglandin F2alpha	InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19+,21+/m1/s1		chebi:35868		beilstein	2949991;	;kegg	D02343	C06872;	;formula	C21H36O5;	;patent	DE2121980	US3728382;	;cas	35700-23-3;	;drugbank	DB00429
chebi:114127				(2S)-2-[(4R,5S)-8-(3-methoxyprop-1-ynyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		LUVAADAAXLMVKF-RVKKMQEKSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@@H]1CNC)[C@@H](C)CO	C19H28N2O5S	InChI=1S/C19H28N2O5S/c1-14-12-21(15(2)13-22)27(23,24)19-8-7-16(6-5-9-25-4)10-17(19)26-18(14)11-20-3/h7-8,10,14-15,18,20,22H,9,11-13H2,1-4H3/t14-,15+,18-/m1/s1	396.503		chebi:35618		lincs	LSM-25558;	;formula	C19H28N2O5S
chebi:16005		chebi:14596	chebi:25277		methylarsonate(2-)		QYPPRTNMGCREIM-UHFFFAOYSA-L	CH3AsO3	MeAsO3(2-)	InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/p-2	[As(CH3)O3](2-)	methylarsonate	C[As]([O-])([O-])=O	137.95432				um-bbd_compid	c0752;	;kegg	C07294;	;gmelin	324080;	;formula	CH3AsO3
chebi:36461				(E)-glutaconate(1-)		C5H5O4		chebi:36462		formula	C5H5O4
chebi:97883				methyl 2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetate		InChI=1S/C17H19F3N2O5/c1-26-15(24)8-12-6-7-13(14(9-23)27-12)22-16(25)21-11-4-2-10(3-5-11)17(18,19)20/h2-7,12-14,23H,8-9H2,1H3,(H2,21,22,25)/t12-,13-,14-/m1/s1	388.339	COC(=O)C[C@H]1C=C[C@H]([C@H](O1)CO)NC(=O)NC2=CC=C(C=C2)C(F)(F)F	PYGNPVIZRZQEAZ-MGPQQGTHSA-N	C17H19F3N2O5				lincs	LSM-9262;	;formula	C17H19F3N2O5
chebi:57776				N-acetyl-alpha-D-glucosamine 1-phosphate(2-)		N-acetyl-alpha-D-glucosamine 1-phosphate	2-acetamido-2-deoxy-alpha-D-glucopyranose 1-phosphate	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O	N-acetyl-alpha-D-glucosamine 1-phosphate dianion	FZLJPEPAYPUMMR-FMDGEEDCSA-L	299.17180	2-acetamido-2-deoxy-1-O-phosphonato-alpha-D-glucopyranose	InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2/t4-,5-,6-,7-,8-/m1/s1	C8H14NO9P				beilstein	3702875;	;formula	C8H14NO9P
chebi:32298				vitexin 2''-O-alpha-L-rhamnoside		LYGPBZVKGHHTIE-HUBYJIGHSA-N	2''-O-Rhamnosylvitexin	C27H30O14	Vitexin 2''-rhamnoside	578.51870	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O	2-O-Rhamnosylvitexin	(1S)-1,5-anhydro-2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol	Apigenin-8-C-glucoside-2'-rhamnoside	Vitexin-2''-rhamnoside	(1S)-1,5-anhydro-2-O-(alpha-L-rhamnopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol	InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1				beilstein	6885855;	;kegg	C12628;	;formula	C27H30O14;	;cas	64820-99-1;	;reaxys	6885855;	;knapsack	C00006217;	;pmid	10743187	12765197
chebi:96289				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)N=N2)[C@H](C)CO	PJEXWGOYWCOKCP-WZOHSFFVSA-N	C26H36N6O3	480.603	InChI=1S/C26H36N6O3/c1-19-13-32(20(2)17-33)26(34)7-5-11-31-15-23(28-29-31)18-35-25(19)16-30(3)14-21-8-9-22-6-4-10-27-24(22)12-21/h4,6,8-10,12,15,19-20,25,33H,5,7,11,13-14,16-18H2,1-3H3/t19-,20+,25+/m0/s1		chebi:24995		lincs	LSM-7668;	;formula	C26H36N6O3
chebi:104833				N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		IUWUHICBQVKRRR-UKDJSQQHSA-N	C28H44F3N3O5	InChI=1S/C28H44F3N3O5/c1-19-16-34(20(2)18-35)27(37)23-15-22(32(4)5)10-11-24(23)39-21(3)9-7-8-14-38-25(19)17-33(6)26(36)12-13-28(29,30)31/h10-11,15,19-21,25,35H,7-9,12-14,16-18H2,1-6H3/t19-,20-,21-,25-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	559.662		chebi:24995		lincs	LSM-16196;	;formula	C28H44F3N3O5
chebi:58097				morphine(1+)		C17H20NO3	morphine	BQJCRHHNABKAKU-KBQPJGBKSA-O	286.34560	InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/p+1/t10-,11+,13-,16-,17-/m0/s1	[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1[NH+](C)CC[C@@]23c45	17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-17-ium-3,6alpha-diol	morphine cation				formula	C17H20NO3
chebi:107656				3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-1-benzopyran-4-one		FTBGFGQPUMCUSC-UHFFFAOYSA-N	366.365	CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC4=C(C=C3)OCO4)O)C	C21H18O6	InChI=1S/C21H18O6/c1-11(2)3-5-13-15(22)8-18-19(20(13)23)21(24)14(9-25-18)12-4-6-16-17(7-12)27-10-26-16/h3-4,6-9,22-23H,5,10H2,1-2H3		chebi:38741		lincs	LSM-19034;	;formula	C21H18O6
chebi:88533				PS(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z))		Phosphatidylserine(20:4w6/18:2w6)	IMFXGMHNQVOQML-OWBKYCPESA-N	Phosphatidylserine(38:6)	PS(20:4w6/18:2w6)	(2S)-2-amino-3-({hydroxy[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)propanoic acid	PS(20:4n6/18:2n6)	PSer(20:4/18:2)	PSer(20:4n6/18:2n6)	InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,27,29,40-41H,3-10,15-16,20,24-26,28,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,14-12-,19-17-,21-18-,23-22-,29-27-/t40-,41+/m1/s1	PS(20:4/18:2)	C44H74NO10P	PSer(38:6)	PSer(20:4w6/18:2w6)	Phosphatidylserine(20:4n6/18:2n6)	[H][C@](COP(OC[C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])(=O)O)(C(O)=O)N	PS(38:6)	Phosphatidylserine(20:4/18:2)	808.035	1-Arachidonoyl-2-linoleoyl-sn-glycero-3-phosphoserine		chebi:18303		hmdb	HMDB12435;	;pmid	20671299;	;formula	C44H74NO10P
chebi:31240				Aspoxicillin		C21H27N5O7S	BHELIUBJHYAEDK-OAIUPTLZSA-N	CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)c1ccc(O)cc1	493.535	InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1	Aspoxicillin		chebi:16670		cas	63358-49-6;	;kegg	D07469	C13269;	;formula	C21H27N5O7S
chebi:63980				18-hydroxy-18-oxo-dinorleukotriene B4		(4Z,7R,8E,10E,12Z,14S)-7,14-dihydroxyoctadeca-4,8,10,12-tetraenedioic acid	18-Carboxy-19,20-dinorleukotriene B4	18-carboxy-dinorleukotriene B4	XWRIIHRGMKHPHN-USRRKILKSA-N	18-Cooh-19,20-ltb4	C18H26O6	18-carboxy dinor LTB4	18-COOH dinor LTB4	18-hydroxy-18-oxo-19,20-dinorleukotriene B4	338.39540	O[C@@H](CCCC(O)=O)\\C=C/C=C/C=C/[C@H](O)C\\C=C/CCC(O)=O	InChI=1S/C18H26O6/c19-15(11-6-3-7-13-17(21)22)9-4-1-2-5-10-16(20)12-8-14-18(23)24/h1-6,9-10,15-16,19-20H,7-8,11-14H2,(H,21,22)(H,23,24)/b2-1+,6-3-,9-4+,10-5-/t15-,16+/m0/s1		chebi:64013		cas	102674-12-4;	;reaxys	8356778;	;formula	C18H26O6;	;pmid	3007501
chebi:78395				poly(6-aminohexanoate)(1-)		(C6H11NO)nHO	0.0				pmid	8285701;	;formula	(C6H11NO)nHO
chebi:104303				N-[(4R,7R,8S)-5-[(4-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		C30H40FN3O4	525.656	IPZNZTZAKSLSOU-UMQWNRPGSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=C(C=C4)F	InChI=1S/C30H40FN3O4/c1-20-16-34(17-22-9-11-24(31)12-10-22)21(2)19-38-27-14-13-25(32-29(35)23-7-5-6-8-23)15-26(27)30(36)33(3)18-28(20)37-4/h9-15,20-21,23,28H,5-8,16-19H2,1-4H3,(H,32,35)/t20-,21-,28-/m1/s1		chebi:24995		lincs	LSM-15668;	;formula	C30H40FN3O4
chebi:73484				Glu-Glu-Gln-Trp		N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	E-E-Q-W	InChI=1S/C26H34N6O10/c27-15(5-9-21(34)35)23(38)30-18(7-10-22(36)37)24(39)31-17(6-8-20(28)33)25(40)32-19(26(41)42)11-13-12-29-16-4-2-1-3-14(13)16/h1-4,12,15,17-19,29H,5-11,27H2,(H2,28,33)(H,30,38)(H,31,39)(H,32,40)(H,34,35)(H,36,37)(H,41,42)/t15-,17-,18-,19-/m0/s1	590.58240	C26H34N6O10	EEQW	L-alpha-glutamyl-L-alpha-glutamyl-L-glutaminyl-L-tryptophan	L-Glu-L-Glu-L-Gln-L-Trp	IFZWDJWERARYFC-WNHJNPCNSA-N		chebi:48030		formula	C26H34N6O10
chebi:122229				N-[(2R,3S,6R)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-fluorobenzamide		CN(C)CCCNC(=O)C[C@H]1CC[C@@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2F	C20H30FN3O4	RNBICINZPSPKFD-JLSDUUJJSA-N	395.469	InChI=1S/C20H30FN3O4/c1-24(2)11-5-10-22-19(26)12-14-8-9-17(18(13-25)28-14)23-20(27)15-6-3-4-7-16(15)21/h3-4,6-7,14,17-18,25H,5,8-13H2,1-2H3,(H,22,26)(H,23,27)/t14-,17+,18+/m1/s1				lincs	LSM-33672;	;formula	C20H30FN3O4
chebi:52350				3-oxoicosanoic acid		326.51390	beta-oxoicosanoic acid	C20H38O3	beta-oxoarachidic acid	MZPZMTFDSVTILM-UHFFFAOYSA-N	beta-oxoeicosanoic acid	3-oxoarachidic acid	CCCCCCCCCCCCCCCCCC(=O)CC(O)=O	InChI=1S/C20H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h2-18H2,1H3,(H,22,23)	3-oxoicosanoic acid	3-oxoeicosanoic acid		chebi:15904	chebi:47881		beilstein	1796542;	;formula	C20H38O3;	;lipid_maps_instance	LMFA01060134
chebi:4373				Deidaclin		InChI=1S/C12H17NO6/c13-6-12(3-1-2-4-12)19-11-10(17)9(16)8(15)7(5-14)18-11/h1,3,7-11,14-17H,2,4-5H2/t7-,8-,9+,10-,11+,12+/m1/s1	C12H17NO6	HBCFZAXOSTUEHA-ZSOJELSESA-N	OC[C@H]1O[C@@H](O[C@@]2(CCC=C2)C#N)[C@H](O)[C@@H](O)[C@@H]1O	271.267	Deidaclin		chebi:23436		cas	88824-26-4;	;kegg	C08329;	;knapsack	C00001441;	;formula	C12H17NO6
chebi:92744				1-[2-[(diphenylmethylene)amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid		NGNALWDRPKNJGR-UHFFFAOYSA-N	InChI=1S/C21H22N2O3/c24-21(25)19-12-7-13-23(16-19)14-15-26-22-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12H,7,13-16H2,(H,24,25)	C1CN(CC(=C1)C(=O)O)CCON=C(C2=CC=CC=C2)C3=CC=CC=C3	C21H22N2O3	350.412				lincs	LSM-2939;	;formula	C21H22N2O3
chebi:125676				2-(3,4,5-trimethoxyphenyl)acetic acid		COC1=CC(=CC(=C1OC)OC)CC(=O)O	C11H14O5	InChI=1S/C11H14O5/c1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3/h4-5H,6H2,1-3H3,(H,12,13)	DDSJXCGGOXKGSJ-UHFFFAOYSA-N	226.226		chebi:51683		lincs	LSM-37243;	;formula	C11H14O5
chebi:107703				3-methyl-N-[[[(4-nitrophenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]butanamide		InChI=1S/C13H16N4O4S/c1-8(2)7-11(18)14-13(22)16-15-12(19)9-3-5-10(6-4-9)17(20)21/h3-6,8H,7H2,1-2H3,(H,15,19)(H2,14,16,18,22)	CC(C)CC(=O)NC(=S)NNC(=O)C1=CC=C(C=C1)[N+](=O)[O-]	GNXQJDDYSMMYSN-UHFFFAOYSA-N	C13H16N4O4S	324.357				lincs	LSM-19082;	;formula	C13H16N4O4S
chebi:87325				ethyl 2-octenoate		InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h8-9H,3-7H2,1-2H3	ethyl oct-2-enoate	CCCCCC=CC(=O)OCC	C10H18O2	AISZSTYLOVXFII-UHFFFAOYSA-N	170.24870		chebi:78206		cas	2351-90-8;	;reaxys	1754134;	;formula	C10H18O2
chebi:62407				UDP-N-acetyl-beta-L-fucosamine		UDP-L-FucpNAc	C17H27N3O16P2	UDP-L-FucNAc	INJACODUUNZJCO-NAGKVERXSA-N	UDP-2-acetamido-2,6-dideoxy-L-galactopyranose	InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1	uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-L-galactopyranosyl) dihydrogen diphosphate]	591.35430	C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H](NC(C)=O)[C@H](O)[C@@H]1O	UDP-2-acetamido-2,6-dideoxy-L-galactose	UDP-2-acetamido-2-deoxy-L-fucose	UDP-2-acetamido-2-deoxy-L-fucopyranose		chebi:35262		pmid	12464616	18540063	15778500;	;formula	C17H27N3O16P2
chebi:112096				4-methoxy-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		491.602	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H33N3O6S/c1-16-13-25-17(2)15-33-22-11-6-18(12-21(22)24(28)27(3)14-23(16)32-5)26-34(29,30)20-9-7-19(31-4)8-10-20/h6-12,16-17,23,25-26H,13-15H2,1-5H3/t16-,17+,23-/m0/s1	C24H33N3O6S	ZTWKONBDQSNZML-MFEFFIJZSA-N		chebi:24995		lincs	LSM-23509;	;formula	C24H33N3O6S
chebi:27857		chebi:85423	chebi:18928	chebi:546		(1->4)-beta-D-mannan		beta-1,4-Mannan	1,4-beta-D-Mannan	(C6H10O5)nH2O	0.0				cas	100919-15-1;	;kegg	C02492	G10532;	;hmdb	HMDB06952;	;formula	(C6H10O5)nH2O	0.0
chebi:22339				alkyne		alkyne	alkynes		chebi:33650		formula	
chebi:61836				alpha-D-Galp-(1->4)-beta-D-GlcpNAc		Gal-alpha-(1->4)-GlcNAc-beta	Gal-alpha1-4-GlcNAc-beta	C14H25NO11	InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14-/m1/s1	2-acetamido-2-deoxy-4-O-alpha-D-galactopyranosyl-beta-D-glucopyranose	alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-D-Gal-(1->4)-beta-D-GlcNAc	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	KFEUJDWYNGMDBV-REYAXZTNSA-N	Gala1-4GlcNAcb	Galalpha1-4GlcNAcbeta	383.34840	2-(acetylamino)-2-deoxy-4-O-alpha-D-galactopyranosyl-beta-D-glucopyranose				pmid	12626386	19443021	25568069;	;formula	C14H25NO11
chebi:116876				2-[4-[(2-chlorophenyl)methyl]-1-piperazinyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide		441.911	RUVZFQTYGRCFAU-UHFFFAOYSA-N	C22H24ClN5O3	C1CN(CCN1CC2=CC=CC=C2Cl)CC(=O)NN=CC=CC3=CC=CC=C3[N+](=O)[O-]	InChI=1S/C22H24ClN5O3/c23-20-9-3-1-7-19(20)16-26-12-14-27(15-13-26)17-22(29)25-24-11-5-8-18-6-2-4-10-21(18)28(30)31/h1-11H,12-17H2,(H,25,29)				lincs	LSM-28327;	;formula	C22H24ClN5O3
chebi:17696		chebi:23439		isocyanuric acid		1,3,5-triazinane-2,4,6-trione	C3H3N3O3	isocyanuric acid	Isozyanursaeure	O=c1[nH]c(=O)[nH]c(=O)[nH]1	ZFSLODLOARCGLH-UHFFFAOYSA-N	129.07434	Isocyanursaeure	InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)	s-triazine-2,4,6-trione	1,3,5-triazine-2,4,6(1H,3H,5H)-trione				pmid	15909931;	;beilstein	126982;	;gmelin	101413;	;formula	C3H3N3O3;	;cas	108-80-5;	;patent	CN101830859;	;metacyc	CYANURIC-ACID;	;reaxys	126982
chebi:132775				1-oleoyl-2-isoheptadecanoyl-3-pentadecanoyl-sn-glycerol		C53H100O6	(2R)-[(15-methylhexadecanoyl)oxy]-3-(pentadecanoyloxy)propyl (9Z)-octadec-9-enoate	833.360	TG(18:1/17:0Delta/15:0)	1-[(9Z)-octadecenoyl]-2-(15-methylhexadecanoyl)-3-pentadecanoyl-sn-glycerol	OUHLKPMNPWFJMR-VAODPLLESA-N	O(C[C@@H](OC(CCCCCCCCCCCCCC(C)C)=O)COC(CCCCCCCCCCCCCC)=O)C(CCCCCCC/C=C\\CCCCCCCC)=O	InChI=1S/C53H100O6/c1-5-7-9-11-13-15-17-19-20-21-25-29-33-37-41-45-52(55)58-48-50(47-57-51(54)44-40-36-32-28-24-18-16-14-12-10-8-6-2)59-53(56)46-42-38-34-30-26-22-23-27-31-35-39-43-49(3)4/h19-20,49-50H,5-18,21-48H2,1-4H3/b20-19-/t50-/m0/s1	TAG(18:1/17:0Delta/15:0)		chebi:64615	chebi:84665		pmid	23475189;	;formula	C53H100O6
chebi:97453				3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]urea		495.609	InChI=1S/C24H34FN3O5S/c1-17-10-12-20(13-11-17)34(31,32)27(4)15-23(33-5)18(2)14-28(19(3)16-29)24(30)26-22-9-7-6-8-21(22)25/h6-13,18-19,23,29H,14-16H2,1-5H3,(H,26,30)/t18-,19+,23-/m0/s1	CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@@H]([C@@H](C)CN([C@H](C)CO)C(=O)NC2=CC=CC=C2F)OC	IMMALVOVYMCCKV-YYDVJCTNSA-N	C24H34FN3O5S		chebi:35358		lincs	LSM-8832;	;formula	C24H34FN3O5S
chebi:131840				cholestanoic acid anion		cholestanoic acid anions		chebi:50160		formula	
chebi:115814				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C20H31N3O4	InChI=1S/C20H31N3O4/c1-6-19(24)22-15-7-8-16-17(9-15)27-12-14(3)21-10-13(2)18(26-5)11-23(4)20(16)25/h7-9,13-14,18,21H,6,10-12H2,1-5H3,(H,22,24)/t13-,14-,18+/m0/s1	377.479	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN[C@H](CO2)C)C)OC)C	ACBVZQMFXFPRGI-SUNYJGFJSA-N		chebi:24995		lincs	LSM-27271;	;formula	C20H31N3O4
chebi:69556				egonol acetate		COc1cc(CCCOC(C)=O)cc2cc(oc12)-c1ccc2OCOc2c1	5-(3''-acetoxypropyl)-7-methoxy-2-(3',4'-methylenedioxyphenyl)benzofuran	3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl acetate	InChI=1S/C21H20O6/c1-13(22)24-7-3-4-14-8-16-11-18(27-21(16)20(9-14)23-2)15-5-6-17-19(10-15)26-12-25-17/h5-6,8-11H,3-4,7,12H2,1-2H3	KOUYRIXNPBTZIN-UHFFFAOYSA-N	C21H20O6	368.37990		chebi:35618	chebi:47622		pmid	21939219;	;formula	C21H20O6;	;reaxys	359824
chebi:96224				1-[[(4S,5S)-8-(3-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea		C29H30F2N4O5S	584.636	KZMWOMHQUKXWRI-RWYJCYHVSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@@H](C)CO	InChI=1S/C29H30F2N4O5S/c1-18-15-35(19(2)17-36)41(38,39)28-10-7-22(21-6-4-5-20(11-21)14-32)12-26(28)40-27(18)16-34(3)29(37)33-25-13-23(30)8-9-24(25)31/h4-13,18-19,27,36H,15-17H2,1-3H3,(H,33,37)/t18-,19-,27+/m0/s1				lincs	LSM-7603;	;formula	C29H30F2N4O5S
chebi:48080				brefeldin A		Brefeldin A	cyanein	InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1	(1R,2E,6S,10E,11aS,13S,14aR)-1,13-dihydroxy-6-methyl-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecin-4-one	[H][C@@]12C[C@H](O)C[C@@]1([H])[C@H](O)\\C=C\\C(=O)O[C@@H](C)CCC\\C=C\\2	ascotoxin	decumbin	C16H24O4	280.35936	KQNZDYYTLMIZCT-KQPMLPITSA-N		chebi:25105		beilstein	25191	5282047;	;cas	20350-15-6;	;formula	C16H24O4
chebi:129392				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(F)(F)F	643.760	ORGCMGRUUGCKJF-OJNHJINQSA-N	C31H44F3N3O6S	InChI=1S/C31H44F3N3O6S/c1-21-17-37(22(2)20-38)30(39)27-16-26(35-44(5,40)41)13-14-28(27)43-23(3)8-6-7-15-42-29(21)19-36(4)18-24-9-11-25(12-10-24)31(32,33)34/h9-14,16,21-23,29,35,38H,6-8,15,17-20H2,1-5H3/t21-,22+,23-,29-/m0/s1		chebi:24995		lincs	LSM-40943;	;formula	C31H44F3N3O6S
chebi:86056				L-talose		180.15590	L-talose	C6H12O6		chebi:37710		formula	C6H12O6
chebi:66915				UDP-alpha-D-galactofuranose(2-)		UDP-alpha-D-galactofuranose	[H][C@]1(O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@H](O)CO	ZQLQOXLUCGXKHS-SIAUPFDVSA-L	C15H22N2O17P2	564.28590	InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/p-2/t5-,6-,8-,9-,10-,11-,12+,13-,14-/m1/s1		chebi:58423		reaxys	8745675;	;formula	C15H22N2O17P2;	;metacyc	UDP-D-GALACTO-14-FURANOSE
chebi:70885				N-(2-hydroxyhexadecanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		4-hydroxy-N-(2-hydroxyhexadecanoyl)-15-methylhexadecasphinganine-1-phosphocholine	FGVRAQRYYWJMNQ-FXKDJHKMSA-N	InChI=1S/C38H79N2O8P/c1-7-8-9-10-11-12-13-14-15-20-23-26-29-36(42)38(44)39-34(32-48-49(45,46)47-31-30-40(4,5)6)37(43)35(41)28-25-22-19-17-16-18-21-24-27-33(2)3/h33-37,41-43H,7-32H2,1-6H3,(H-,39,44,45,46)/t34-,35+,36?,37-/m0/s1	CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	C38H79N2O8P	723.01620		chebi:70776		formula	C38H79N2O8P
chebi:35057				alpha-EMGBL		128.169	C7H12O2	alpha-EMGBL	DRTXQTMTWPIHLI-UHFFFAOYSA-N	2-Ethyl-2-methyl-4-butyrolactone	InChI=1S/C7H12O2/c1-3-7(2)4-5-9-6(7)8/h3-5H2,1-2H3	CCC1(C)CCOC1=O		chebi:37581		cas	31004-76-9;	;kegg	C13714;	;formula	C7H12O2
chebi:15363		chebi:21612	chebi:7205	chebi:12468		N-acetylindoxyl		1-acetyl-1H-indol-3-ol	N-acetylindoxyl	175.18400	CC(=O)n1cc(O)c2ccccc12	NNJXIAOPPYUVAX-UHFFFAOYSA-N	1-(3-hydroxy-1H-indol-1-yl)ethan-1-one	N-Acetylindoxyl	Acetylindoxyl	InChI=1S/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-6,13H,1H3	C10H9NO2		chebi:75884	chebi:22160		kegg	C02298;	;formula	C10H9NO2
chebi:66972				beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		SPG(alpha2-3)-GalNAc	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]1CO)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	(Gal)2 (GalNAc)2 (Glc)1 (Neu5Ac)1 (Cer)1	beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	IV3NeuAc-nLc4-Cer	IV4GalNAcb	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	C64H109N4O36R		chebi:36542		kegg	G04869;	;pmid	7691804;	;formula	C64H109N4O36R
chebi:32403				thien-2-ylacetate		thiophen-2-ylacetate	InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)/p-1	SMJRBWINMFUUDS-UHFFFAOYSA-M	[O-]C(=O)Cc1cccs1	C6H5O2S	141.16870				beilstein	4981394;	;gmelin	1006537;	;formula	C6H5O2S
chebi:88380				(Z)-1-(Methylthio)-1-propene		(1Z)-1-(methylsulfanyl)prop-1-ene	YJOGCMRDEUBRJD-ARJAWSKDSA-N	C/C(=C(\\SC)/[H])/[H]	(Z)-1-(methylthio)-1-Propene	88.173	C4H8S	InChI=1S/C4H8S/c1-3-4-5-2/h3-4H,1-2H3/b4-3-		chebi:16385		hmdb	HMDB61876;	;pmid	24421258;	;formula	C4H8S
chebi:85388				tiagabine hydrochloride		(-)-(R)-1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)nipecotic acid hydrochloride	Gabitril	412.00900	(-)-(R)-1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]nipecotic acid hydrochloride	(3R)-1-[4,4-bis(3-methyl-2-thienyl)but-3-en-1-yl]piperidine-3-carboxylic acid hydrochloride	C20H26ClNO2S2	Abbott 70569.HCl	(3R)-1-[4,4-bis(3-methyl-2-thienyl)but-3-en-1-yl]piperidine-3-carboxylic acid monohydrochloride	InChI=1S/C20H25NO2S2.ClH/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23;/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23);1H/t16-;/m1./s1	Cl.Cc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1C	(3R)-1-[4,4-bis(3-methyl-2-thienyl)but-3-en-1-yl]-3-carboxypiperidinium chloride	YUKARLAABCGMCN-PKLMIRHRSA-N	tiagabine HCl	tiagabine monohydrochloride	Abbott-70569.1				cas	145821-59-6;	;patent	US2008064727;	;kegg	D02097;	;reaxys	6378452;	;formula	C20H26ClNO2S2
chebi:69224				3alpha-hydroxyolean-11-en-28,13beta-olide		VQUPEZXRIUOIJE-XDPQSBAJSA-N	InChI=1S/C30H46O3/c1-24(2)14-16-29-17-15-28(7)27(6)12-8-19-25(3,4)22(31)10-11-26(19,5)20(27)9-13-30(28,21(29)18-24)33-23(29)32/h9,13,19-22,31H,8,10-12,14-18H2,1-7H3/t19-,20+,21+,22+,26-,27+,28-,29-,30-/m0/s1	C30H46O3	CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)(C=C[C@@H]2[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]42C)[C@@H]3C1	(3alpha)-3-hydroxy-13,28-epoxyolean-11-en-28-one	454.68440		chebi:37668	chebi:35681		pmid	21766884;	;formula	C30H46O3;	;reaxys	8739334
chebi:73752				2-hydroxyheptanoic acid		2-hydroxyheptanoic acid	2-hydroxy enanthoic acid	146.18430	InChI=1S/C7H14O3/c1-2-3-4-5-6(8)7(9)10/h6,8H,2-5H2,1H3,(H,9,10)	C7H14O3	RGMMREBHCYXQMA-UHFFFAOYSA-N	CCCCCC(O)C(O)=O		chebi:10283		cas	636-69-1;	;lipid_maps_instance	LMFA01050016;	;pmid	20120041;	;formula	C7H14O3;	;reaxys	1722019
chebi:128432				3-[4-[(8R,9S,10R)-10-(hydroxymethyl)-6-(3-pyridinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		484.634	KXRXTXUVUAPZFH-AWCRTANDSA-N	InChI=1S/C30H36N4O2/c1-32(2)30(36)26-9-5-8-25(17-26)23-10-12-24(13-11-23)29-27-20-33(19-22-7-6-14-31-18-22)15-3-4-16-34(27)28(29)21-35/h5-14,17-18,27-29,35H,3-4,15-16,19-21H2,1-2H3/t27-,28-,29-/m0/s1	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)CC5=CN=CC=C5	C30H36N4O2				lincs	LSM-39987;	;formula	C30H36N4O2
chebi:95534				(2R,3S)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@H]1CN(C)CC3CCOCC3)[C@@H](C)CO	459.579	AEYCXANGZGGWKX-KGYLXKDPSA-N	InChI=1S/C25H37N3O5/c1-17-13-28(18(2)16-29)25(31)22-11-21(6-5-19(3)30)12-26-24(22)33-23(17)15-27(4)14-20-7-9-32-10-8-20/h11-12,17-20,23,29-30H,7-10,13-16H2,1-4H3/t17-,18-,19-,23-/m0/s1	C25H37N3O5		chebi:35618		lincs	LSM-6913;	;formula	C25H37N3O5
chebi:43305				2,6-diamino-2,6-dideoxy-beta-L-idopyranose		2,6-diamino-2,6-dideoxy-beta-L-idopyranose	178.18640	InChI=1S/C6H14N2O4/c7-1-2-4(9)5(10)3(8)6(11)12-2/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5+,6-/m0/s1	SQTHUUHOUPJYLK-BSQWINAVSA-N	NC[C@@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1O	C6H14N2O4	O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSE				pdbechem	IDG;	;reaxys	6565933;	;formula	C6H14N2O4
chebi:128076				3-cyclohexyl-1-[[(2R,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C25H40N4O4	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	InChI=1S/C25H40N4O4/c1-17-14-29(18(2)16-30)24(31)20-12-9-13-21(27(3)4)23(20)33-22(17)15-28(5)25(32)26-19-10-7-6-8-11-19/h9,12-13,17-19,22,30H,6-8,10-11,14-16H2,1-5H3,(H,26,32)/t17-,18+,22+/m1/s1	LUEDFXFVYWVEMN-FGSXEWAUSA-N	460.610		chebi:23665		lincs	LSM-39632;	;formula	C25H40N4O4
chebi:90952				sugammadex sodium		C72H104Na8O48S8	Org 25969	InChI=1S/C72H112O48S8.8Na/c73-33(74)1-9-121-17-25-57-41(89)49(97)65(105-25)114-58-26(18-122-10-2-34(75)76)107-67(51(99)43(58)91)116-60-28(20-124-12-4-36(79)80)109-69(53(101)45(60)93)118-62-30(22-126-14-6-38(83)84)111-71(55(103)47(62)95)120-64-32(24-128-16-8-40(87)88)112-72(56(104)48(64)96)119-63-31(23-127-15-7-39(85)86)110-70(54(102)46(63)94)117-61-29(21-125-13-5-37(81)82)108-68(52(100)44(61)92)115-59-27(19-123-11-3-35(77)78)106-66(113-57)50(98)42(59)90;;;;;;;;/h25-32,41-72,89-104H,1-24H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88);;;;;;;;/q;8*+1/p-8/t25-,26-,27-,28-,29-,30-,31-,32-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-;;;;;;;;/m1......../s1	[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O1[C@H](CSCCC(=O)[O-])[C@@H]2[C@H](O)[C@@H](O)[C@H]1O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@@H]([C@@H]([C@H]9O)O)O2)CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC([O-])=O)CSCCC(=O)[O-]	2178.017	KMGKABOMYQLLDJ-VKHHSAQNSA-F				wikipedia	Sugammadex;	;kegg	D05940;	;formula	C72H104Na8O48S8;	;cas	343306-79-6;	;pmid	26437545	26437551	26558858	26472231	26558864	26449072	26505986	26747019	26533808	26748952	26750414	26558863	26456087	26351827	26534102	26508869	26648135	26394365	26685122	26485626	26597732	26409923	26646837	26322661	26673602	26634077	26437552	26271275	26750413	26362958	26398716;	;reaxys	9115720
chebi:123260				4-amino-3-methyl-N-(phenylmethyl)-2-sulfanylidene-5-thiazolecarboxamide		CN1C(=C(SC1=S)C(=O)NCC2=CC=CC=C2)N	InChI=1S/C12H13N3OS2/c1-15-10(13)9(18-12(15)17)11(16)14-7-8-5-3-2-4-6-8/h2-6H,7,13H2,1H3,(H,14,16)	C12H13N3OS2	IJVWQJNUYZJSPG-UHFFFAOYSA-N	279.384				lincs	LSM-34702;	;formula	C12H13N3OS2
chebi:87477				methyl blue free acid		C37H29N3O9S3	4,4'-{({4-[(4-sulfophenyl)imino]cyclohexa-2,5-dien-1-ylidene}methylene)bis[(4,1-phenylene)azanediyl]}di(benzene-1-sulfonic acid)	Aniline blue	InChI=1S/C37H29N3O9S3/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49)	OS(=O)(=O)c1ccc(Nc2ccc(cc2)C(=C2C=CC(C=C2)=Nc2ccc(cc2)S(O)(=O)=O)c2ccc(Nc3ccc(cc3)S(O)(=O)=O)cc2)cc1	RFKJHQXSLBUONF-UHFFFAOYSA-N	755.83600		chebi:24783	chebi:33555		cas	61489-48-3;	;reaxys	27536483;	;formula	C37H29N3O9S3
chebi:62911				soyasaponin III(1-)		OKIHRVKXRCAJFQ-AHBDIROXSA-M	C42H67O14	soyasaponin III	795.97300	[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C	InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/p-1/t21-,22+,23+,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/m0/s1		chebi:63551	chebi:35757		formula	C42H67O14
chebi:92866				2-(3-nitroanilino)-N-[(5-nitro-2-furanyl)methylideneamino]acetamide		C1=CC(=CC(=C1)[N+](=O)[O-])NCC(=O)NN=CC2=CC=C(O2)[N+](=O)[O-]	333.257	C13H11N5O6	OTCNRYJGZMAWRN-UHFFFAOYSA-N	InChI=1S/C13H11N5O6/c19-12(8-14-9-2-1-3-10(6-9)17(20)21)16-15-7-11-4-5-13(24-11)18(22)23/h1-7,14H,8H2,(H,16,19)				lincs	LSM-3096;	;formula	C13H11N5O6
chebi:31744				kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside		OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(oc5cc(O)cc(O)c5c4=O)-c4ccc(O)cc4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	772.65810	C33H40O21	MGAFCXOXRHSKIA-MEBVLIOMSA-N	Kaempferol 3-sophorotrioside	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside	InChI=1S/C33H40O21/c34-7-15-19(40)23(44)26(47)31(49-15)53-29-24(45)20(41)17(9-36)51-33(29)54-30-25(46)21(42)16(8-35)50-32(30)52-28-22(43)18-13(39)5-12(38)6-14(18)48-27(28)10-1-3-11(37)4-2-10/h1-6,15-17,19-21,23-26,29-42,44-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,29-,30-,31+,32+,33+/m1/s1				kegg	C12635;	;hmdb	HMDB32008;	;formula	C33H40O21;	;lipid_maps_instance	LMPK12111744;	;cas	80714-53-0;	;pmid	11515568;	;knapsack	C00005208;	;reaxys	7406268
chebi:115357				2-chloro-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C23H30ClN3O5S	HHYKIZYLLRVKIM-XFQAVAEZSA-N	InChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-20-11-17(26-33(29,30)22-8-6-5-7-19(22)24)9-10-18(20)23(28)27(3)13-21(15)31-4/h5-11,15-16,21,25-26H,12-14H2,1-4H3/t15-,16+,21+/m1/s1	496.021	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-26814;	;formula	C23H30ClN3O5S
chebi:74139				(9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA		1069.98500	(9Z,12Z,15Z)-3-oxoeicosatrienoyl-coenzyme A	(9Z,12Z,15Z)-3-oxoeicosatrienoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z,15Z)-3-oxoicosa-9,12,15-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	(9Z,12Z,15Z)-3-ketoeicosatrienoyl-CoA	InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h7-8,10-11,13-14,27-28,30,34-36,40,52-53H,4-6,9,12,15-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b8-7-,11-10-,14-13-/t30-,34-,35-,36+,40-/m1/s1	C41H66N7O18P3S	JNPQHWUFHAXGTJ-OIOULCSKSA-N	(9Z,12Z,15Z)-3-oxoicosatrienoyl-coenzyme A	(9Z,12Z,15Z)-3-ketoicosatrienoyl-CoA	(9Z,12Z,15Z)-3-ketoicosatrienoyl-coenzyme A	CCCC\\C=C/C\\C=C/C\\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(9Z,12Z,15Z)-3-ketoeicosatrienoyl-coenzyme A		chebi:15489	chebi:51006	chebi:33184		formula	C41H66N7O18P3S
chebi:128145				N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4	InChI=1S/C33H53N5O6S/c1-24-18-38(25(2)22-39)33(40)29-17-28(35-45(41,42)32-21-37(5)23-34-32)14-15-30(29)44-26(3)11-9-10-16-43-31(24)20-36(4)19-27-12-7-6-8-13-27/h14-15,17,21,23-27,31,35,39H,6-13,16,18-20,22H2,1-5H3/t24-,25+,26-,31+/m1/s1	C33H53N5O6S	RXBYOUMPLNOHOY-ANKKVJNISA-N	647.871		chebi:24995		lincs	LSM-39700;	;formula	C33H53N5O6S
chebi:57326				(R)-methylmalonyl-CoA(5-)		(R)-methylmalonyl-CoA	MZFOKIKEPGUZEN-AGCMQPJKSA-I	C25H35N7O19P3S	C[C@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12-,13-,16-,17-,18+,22-/m1/s1	862.56700				formula	C25H35N7O19P3S
chebi:121639				2-cyano-3-(1,3-dimethyl-2-oxo-5-benzimidazolyl)-N-(4-methoxyphenyl)-2-propenamide		InChI=1S/C20H18N4O3/c1-23-17-9-4-13(11-18(17)24(2)20(23)26)10-14(12-21)19(25)22-15-5-7-16(27-3)8-6-15/h4-11H,1-3H3,(H,22,25)	C20H18N4O3	CN1C2=C(C=C(C=C2)C=C(C#N)C(=O)NC3=CC=C(C=C3)OC)N(C1=O)C	ZJBHOPLSPMOUGE-UHFFFAOYSA-N	362.383		chebi:23247		lincs	LSM-33082;	;formula	C20H18N4O3
chebi:106520				2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		484.589	C26H36N4O5	InChI=1S/C26H36N4O5/c1-18-13-30(14-20-8-10-27-11-9-20)19(2)16-35-23-12-21(28-25(31)17-33-4)6-7-22(23)26(32)29(3)15-24(18)34-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,28,31)/t18-,19+,24-/m1/s1	MPHSNZGGXIVNOW-YDIMBITNSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=NC=C3		chebi:24995		lincs	LSM-17878;	;formula	C26H36N4O5
chebi:80065				Patellamide B		C38H48N8O6S2	InChI=1S/C38H48N8O6S2/c1-8-19(4)28-36-46-30(22(7)52-36)34(50)41-25(15-23-12-10-9-11-13-23)38-43-26(17-54-38)31(47)40-24(14-18(2)3)35-45-29(21(6)51-35)33(49)39-20(5)37-42-27(16-53-37)32(48)44-28/h9-13,16-22,24-25,28-30H,8,14-15H2,1-7H3,(H,39,49)(H,40,47)(H,41,50)(H,44,48)/t19-,20+,21+,22+,24-,25+,28-,29-,30-/m0/s1	FDAPKNJHIHKHDM-XGKKPBRYSA-N	776.96800	CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](CC(C)C)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H]2N=C1O[C@@H]2C		chebi:23449		cas	81098-23-9;	;kegg	C15736;	;knapsack	C00028808;	;formula	C38H48N8O6S2
chebi:100023				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		IOFIBAZLXDARLU-UZINWLIJSA-N	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CCC3=CC=CC=C3)C)OC)C	InChI=1S/C28H39N3O4/c1-6-27(32)29-23-12-13-24-25(16-23)35-19-21(3)31(15-14-22-10-8-7-9-11-22)17-20(2)26(34-5)18-30(4)28(24)33/h7-13,16,20-21,26H,6,14-15,17-19H2,1-5H3,(H,29,32)/t20-,21+,26-/m0/s1	C28H39N3O4	481.628		chebi:24995		lincs	LSM-11402;	;formula	C28H39N3O4
chebi:80064				Patellamide C		CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H]2N=C1O[C@@H]2C)C(C)C	CFXBLGFMQUFLKS-FUEDQDKVSA-N	InChI=1S/C37H46N8O6S2/c1-8-18(4)27-35-45-29(21(7)51-35)33(49)39-23(14-22-12-10-9-11-13-22)37-41-25(16-53-37)30(46)42-26(17(2)3)34-44-28(20(6)50-34)32(48)38-19(5)36-40-24(15-52-36)31(47)43-27/h9-13,15-21,23,26-29H,8,14H2,1-7H3,(H,38,48)(H,39,49)(H,42,46)(H,43,47)/t18-,19+,20+,21+,23+,26-,27-,28-,29-/m0/s1	C37H46N8O6S2	762.94100		chebi:23449		cas	81120-74-3;	;kegg	C15735;	;knapsack	C00028809;	;formula	C37H46N8O6S2
chebi:115641				1-methyl-4-[2-oxo-2-(N-(phenylmethyl)anilino)ethyl]-5-pyrrolo[3,2-b]pyrrolecarboxylic acid propan-2-yl ester		C26H27N3O3	InChI=1S/C26H27N3O3/c1-19(2)32-26(31)24-16-23-22(14-15-27(23)3)29(24)18-25(30)28(21-12-8-5-9-13-21)17-20-10-6-4-7-11-20/h4-16,19H,17-18H2,1-3H3	CC(C)OC(=O)C1=CC2=C(N1CC(=O)N(CC3=CC=CC=C3)C4=CC=CC=C4)C=CN2C	429.512	RRELPZIEZSCVER-UHFFFAOYSA-N		chebi:13248		lincs	LSM-27098;	;formula	C26H27N3O3
chebi:123438				2-[(4-methyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)thio]acetic acid ethyl ester		250.365	CCOC(=O)CSC1=NN(C(=S)S1)C	InChI=1S/C7H10N2O2S3/c1-3-11-5(10)4-13-6-8-9(2)7(12)14-6/h3-4H2,1-2H3	ZDEDDTGFWSAFBB-UHFFFAOYSA-N	C7H10N2O2S3		chebi:35683		lincs	LSM-34880;	;formula	C7H10N2O2S3
chebi:30709				hexafluoromolybdate(2-)		[MoF6](2-)	F[Mo--](F)(F)(F)(F)F	InChI=1S/6FH.Mo/h6*1H;/q;;;;;;+4/p-6	F6Mo	FFDSCFZKYADRQA-UHFFFAOYSA-H	hexafluoridomolybdate(IV)	hexafluoromolybdate(2-)	hexafluoridomolybdate(2-)	209.93042				gmelin	217720;	;molbase	1513;	;formula	F6Mo
chebi:121226				LSM-32669		C17H21FN5	HTCJXUVQHIRXAM-UHFFFAOYSA-O	314.381	InChI=1S/C17H20FN5/c1-2-23-7-3-4-12(23)9-19-17-16-15(20-10-21-17)13-8-11(18)5-6-14(13)22-16/h5-6,8,10,12,22H,2-4,7,9H2,1H3,(H,19,20,21)/p+1	CCN1CCCC1CNC2=[NH+]C=NC3=C2NC4=C3C=C(C=C4)F				lincs	LSM-32669;	;formula	C17H21FN5
chebi:84620				(Sp)-8-bromo-7-deaza-cAMPS		Sp-8-Br-7-CH-cAMPS	OJTXRIQROSXWTR-IOIQHYAZSA-N	(Sp)-8-bromo-7-deazaadenosine-3',5'-cyclic monophosphorothioate	(2S,4aR,6R,7R,7aS)-6-(4-amino-6-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-7-hydroxy-2-sulfanyltetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one	423.18000	Nc1ncnc2n([C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@H]4[C@H]3O)c(Br)cc12	InChI=1S/C11H12BrN4O5PS/c12-6-1-4-9(13)14-3-15-10(4)16(6)11-7(17)8-5(20-11)2-19-22(18,23)21-8/h1,3,5,7-8,11,17H,2H2,(H,18,23)(H2,13,14,15)/t5-,7-,8-,11-,22+/m1/s1	8-bromo-7-deaza-Sp-cAMPS	C11H12BrN4O5PS				pmid	23605759;	;formula	C11H12BrN4O5PS
chebi:34216				2,3,3',4,5-pentachlorobiphenyl		2,3,3',4,5-pentachloro-1,1'-biphenyl	Clc1cccc(c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl	PCB 106	C12H5Cl5	BQENMISTWGTJIJ-UHFFFAOYSA-N	2,3,4,5,3'-pentachlorobiphenyl	InChI=1S/C12H5Cl5/c13-7-3-1-2-6(4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H	2,3,3',4,5-Pentachlorobiphenyl	326.43160		chebi:26888	chebi:36721		cas	70424-69-0;	;beilstein	4464227;	;kegg	C14365;	;formula	C12H5Cl5
chebi:106867				N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3	QUSLWNNTNFDPAB-IDCDSMMUSA-N	545.755	C31H51N3O5	InChI=1S/C31H51N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h15-16,18,22-25,29,35H,7-14,17,19-21H2,1-6H3/t22-,23-,24+,29-/m1/s1		chebi:24995		lincs	LSM-18222;	;formula	C31H51N3O5
chebi:112215				2-hydroxy-N-[(1-methyl-2-oxo-3-indolylidene)amino]benzamide		295.293	CN1C2=CC=CC=C2C(=NNC(=O)C3=CC=CC=C3O)C1=O	C16H13N3O3	PEQLCEKHJMKZBY-UHFFFAOYSA-N	InChI=1S/C16H13N3O3/c1-19-12-8-4-2-6-10(12)14(16(19)22)17-18-15(21)11-7-3-5-9-13(11)20/h2-9,20H,1H3,(H,18,21)		chebi:53443		lincs	LSM-23627;	;formula	C16H13N3O3
chebi:93166				naphthalene-1,2,4-trione		C1C(=O)C2=CC=CC=C2C(=O)C1=O	174.153	C10H6O3	InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-4H,5H2	SLJWCCMDGTZEGQ-UHFFFAOYSA-N		chebi:3992		lincs	LSM-3483;	;formula	C10H6O3
chebi:112841				7-chloro-5-(4-morpholinyl)-2,1,3-benzoxadiazol-4-amine		InChI=1S/C10H11ClN4O2/c11-6-5-7(15-1-3-16-4-2-15)8(12)10-9(6)13-17-14-10/h5H,1-4,12H2	JRWLTKVLNIYLIT-UHFFFAOYSA-N	C10H11ClN4O2	254.673	C1COCCN1C2=C(C3=NON=C3C(=C2)Cl)N				lincs	LSM-24251;	;formula	C10H11ClN4O2
chebi:100969				N-[(2S,3S,6S)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-pyridinecarboxamide		InChI=1S/C18H23N3O4/c22-11-16-15(21-18(24)13-5-7-19-8-6-13)4-3-14(25-16)9-17(23)20-10-12-1-2-12/h3-8,12,14-16,22H,1-2,9-11H2,(H,20,23)(H,21,24)/t14-,15+,16-/m1/s1	345.394	C18H23N3O4	UGRHUCUWEJLITN-OWCLPIDISA-N	C1CC1CNC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CC=NC=C3		chebi:25529		lincs	LSM-12342;	;formula	C18H23N3O4
chebi:51595				chloro(subphthalocyaninato)boron		C24H12BClN6	Cl[B-]12n3c4N=C5c6ccccc6C(N=c6n1c(=Nc3c1ccccc41)c1ccccc61)=[N+]25	VMCAOQCUJYBTFG-UHFFFAOYSA-N	chloro[2,11,20,28,29,30-hexaazaheptacyclo[19.6.1.1(3,10).1(12,19).0(4,9).0(13,18).0(22,27)]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaenato(2-)-kappa(3)N(28),N(29),N(30)]boron	InChI=1S/C24H12BClN6/c26-25-30-19-13-7-1-2-8-14(13)20(30)28-22-17-11-5-6-12-18(17)24(32(22)25)29-23-16-10-4-3-9-15(16)21(27-19)31(23)25/h1-12H	430.65600				beilstein	11082757;	;gmelin	449395;	;formula	C24H12BClN6
chebi:124474				4,4,4-trifluoro-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO	InChI=1S/C26H33F3N4O4/c1-17-13-33(18(2)16-34)25(36)21-12-20(31-24(35)6-9-26(27,28)29)4-5-22(21)37-23(17)15-32(3)14-19-7-10-30-11-8-19/h4-5,7-8,10-12,17-18,23,34H,6,9,13-16H2,1-3H3,(H,31,35)/t17-,18+,23+/m1/s1	PALRSHXOGLADEF-STSQHVNTSA-N	522.561	C26H33F3N4O4				lincs	LSM-35916;	;formula	C26H33F3N4O4
chebi:45101				PHYCOVIOLOBILIN		[H]OC(=O)C([H])([H])C([H])([H])C1=C(C(=N\\C\\1=C(\\[H])c1n([H])c(c(c1C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])[H])C([H])([H])[C@@]1([H])N([H])C(=O)C(=C1[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])/C([H])=C1N([H])C(=O)C(=C\\1C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]	InChI=1S/C33H40N4O7/c1-7-20-15(2)25(36-33(20)44)12-23-16(3)21(8-10-29(39)40)26(34-23)14-27-22(9-11-30(41)42)17(4)24(35-27)13-28-31(19(6)38)18(5)32(43)37-28/h12,14,19,28,35,38H,7-11,13H2,1-6H3,(H,36,44)(H,37,43)(H,39,40)(H,41,42)/b25-12-,26-14-/t19-,28+/m0/s1	C33H40N4O7	PHYCOVIOLOBILIN	SYEAKBPGLNVPDH-GDSKARJYSA-N	604.69346				pdbechem	PVN;	;formula	C33H40N4O7
chebi:70500				vinervine		FAJVFJABOWWACZ-GGGKWMOSSA-N	Methyl(15beta,19E)-12-hydroxy-2,16-didehydrocur-19-en-17-oate	338.40030	[H][C@@]12C[C@]3([H])N(CC[C@]33C(Nc4c(O)cccc34)=C1C(=O)OC)C\\C2=C\\C	InChI=1S/C20H22N2O3/c1-3-11-10-22-8-7-20-13-5-4-6-14(23)17(13)21-18(20)16(19(24)25-2)12(11)9-15(20)22/h3-6,12,15,21,23H,7-10H2,1-2H3/b11-3-/t12-,15-,20+/m0/s1	C20H22N2O3				pmid	21043460;	;formula	C20H22N2O3
chebi:99898				(2R,3R,3aS,9bS)-N-(cyclohexylmethyl)-1-(2-cyclopropyl-1-oxoethyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C1CCC(CC1)CNC(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@H]3N2C(=O)CC5CC5)CO	C24H33N3O4	427.537	InChI=1S/C24H33N3O4/c28-14-18-17-13-26-19(7-4-8-20(26)29)22(17)27(21(30)11-15-9-10-15)23(18)24(31)25-12-16-5-2-1-3-6-16/h4,7-8,15-18,22-23,28H,1-3,5-6,9-14H2,(H,25,31)/t17-,18-,22+,23-/m1/s1	ZDTYRDGQWDVLBB-FJDVCKPCSA-N		chebi:22475		lincs	LSM-11277;	;formula	C24H33N3O4
chebi:86797				lignin cw compound-267		InChI=1S/C24H24O7/c1-15(25)28-12-4-5-18-6-11-23-21(13-18)22(14-29-16(2)26)24(31-23)19-7-9-20(10-8-19)30-17(3)27/h4-11,13,22,24H,12,14H2,1-3H3/b5-4+	CC(=O)OC/C=C/C=1C=CC2=C(C1)C(COC(C)=O)C(C3=CC=C(C=C3)OC(C)=O)O2	C24H24O7	JACBBTYLFBVBHQ-SNAWJCMRSA-N	424.152203108				formula	C24H24O7
chebi:89219				1b,3a,12a-Trihydroxy-5b-cholanoic acid		1b,3a,12a-Trihydroxy-5b-cholan-24-oate	DAKYVYUAVGJDRK-LFMRMFNLSA-N	1,3,12-Trihydroxy-(5b)-Cholan-24-oate	1b,3a,12a-Trihydroxy-5b-cholanoate	InChI=1S/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14?,15+,16?,17?,18?,19?,20-,21+,23+,24-/m1/s1	1,3,12-Trihydroxy-(5b)-Cholan-24-oic acid	1b,3a,12a-Trihydroxy-5b-cholan-24-oic acid	C24H40O5	408.572	C[C@H](CCC(O)=O)C1CCC2C3CCC4C[C@@H](C[C@@H](O)[C@]4(C)C3C[C@H](O)[C@]12C)O	(4R)-4-[(2S,3R,5S,15R,16S)-3,5,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid				cas	80434-32-8;	;hmdb	HMDB00326;	;pmid	10203155	2621422	12829005;	;formula	C24H40O5
chebi:2987				Baliospermin		InChI=1S/C32H50O8/c1-6-7-8-9-10-11-12-13-14-15-22(34)39-30-17-20(3)31(37)21-16-19(2)25(35)32(21,38)27(36)29(18-33)26(40-29)23(31)24(30)28(30,4)5/h16,20-21,23-24,26-27,33,36-38H,6-15,17-18H2,1-5H3/t20-,21+,23-,24-,26+,27-,29+,30+,31+,32-/m1/s1	CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)[C@H](O)[C@@]4(CO)O[C@H]4[C@H]3[C@@H]1C2(C)C	562.736	JGUYJMIAKPTIAH-MTAILJIJSA-N	C32H50O8	Baliospermin				cas	66583-56-0;	;kegg	C09065;	;knapsack	C00003406;	;formula	C32H50O8
chebi:104523				3-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4	C31H38N4O7S	610.723	CTXMNAKEZUVJQX-DKGMKSHISA-N	InChI=1S/C31H38N4O7S/c1-21-18-35(30(36)14-23-8-7-13-32-17-23)22(2)20-42-28-15-24(11-12-27(28)31(37)34(3)19-29(21)41-5)33-43(38,39)26-10-6-9-25(16-26)40-4/h6-13,15-17,21-22,29,33H,14,18-20H2,1-5H3/t21-,22+,29+/m0/s1		chebi:24995		lincs	LSM-15887;	;formula	C31H38N4O7S
chebi:124512				N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide		UJDQBCQJOGKHTG-OSOCVKALSA-N	C28H39N3O6S	545.693	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	InChI=1S/C28H39N3O6S/c1-19-15-31(20(2)18-32)28(33)14-22-13-23(29-38(34,35)25-10-8-24(36-4)9-11-25)7-12-26(22)37-27(19)17-30(3)16-21-5-6-21/h7-13,19-21,27,29,32H,5-6,14-18H2,1-4H3/t19-,20-,27-/m0/s1		chebi:35358		lincs	LSM-35954;	;formula	C28H39N3O6S
chebi:79109				1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine		Phosphatidylethanolamine(18:0/22:6n3)	Phosphatidylethanolamine(18:0/22:6)	792.07650	GPEtn(18:0/22:6n3)	PE(40:6)	(21R)-27-amino-24-hydroxy-24-oxido-18-oxo-19,23,25-trioxa-24lambda(5)-phosphaheptacosan-21-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	PE(18:0/22:6w3)	GPEtn(18:0/22:6)	Phosphatidylethanolamine(18:0/22:6w3)	PE(18:0/22:6n3)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	C45H78NO8P	PE(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine	GPEtn(40:6)	XYYHNDVKALDFHQ-OXHZBIAZSA-N	InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t43-/m1/s1	1-Octadecanoyl-2-docosahexanoyl-sn-glycero-3-phosphoethanolamine	Phosphatidylethanolamine(40:6)	1-Stearoyl-2-docosahexanoyl-sn-glycero-3-phosphoethanolamine	PE(18:0/22:6)	GPEtn(18:0/22:6w3)		chebi:64674		cas	1279692-77-1;	;hmdb	HMDB09012;	;reaxys	20544197;	;formula	C45H78NO8P;	;lipid_maps_instance	LMGP02010094
chebi:73324				Ala-Ala-Pro-Pro		AAPP	L-Ala-L-Ala-L-Pro-L-Pro	A-A-P-P	C16H26N4O5	L-alanyl-L-alanyl-L-prolyl-L-proline	C[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O	ZFXQNADNEBRERM-BJDJZHNGSA-N	InChI=1S/C16H26N4O5/c1-9(17)13(21)18-10(2)14(22)19-7-3-5-11(19)15(23)20-8-4-6-12(20)16(24)25/h9-12H,3-8,17H2,1-2H3,(H,18,21)(H,24,25)/t9-,10-,11-,12-/m0/s1	354.40140		chebi:48030		formula	C16H26N4O5
chebi:41921		chebi:33051	chebi:41918		1H-indene		Inden	indene	indonaphthene	C9H8	1H-indene	InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2	YBYIRNPNPLQARY-UHFFFAOYSA-N	INDENE	116.15982	C1C=Cc2ccccc12		chebi:37910		wikipedia	Indene;	;beilstein	635873;	;pdbechem	DEN;	;gmelin	27265;	;formula	116.15982	C9H8;	;cas	95-13-6;	;drugbank	DB02815;	;reaxys	635873;	;pmid	24804069	24217495
chebi:69504				rubiyunnanol C		InChI=1S/C30H48O5/c1-16(2)17-12-19(33)25-29(7)14-20(34)23-24(28(29,6)10-11-30(17,25)15-31)18(32)13-21-26(3,4)22(35)8-9-27(21,23)5/h16-17,19-22,25,31,33-35H,8-15H2,1-7H3/t17-,19+,20+,21-,22-,25+,27-,28-,29+,30+/m0/s1	(1R,3S,3aR,5aR,7aR,9S,11aS,12R,13aR,13bR)-1,9,12-trihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-1,2,3,3a,4,5,5a,7,7a,8,9,10,11,11a,12,13,13a,13b-octadecahydro-6H-cyclopenta[a]chrysen-6-one	C30H48O5	488.69910	CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)C3=C([C@H](O)C[C@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O	3beta,11alpha,19alpha,28-tetrahydroxyarbor-8-en-7-one	HJCQEFXCUBGQOE-RWPYJWJNSA-N		chebi:36130		reaxys	22020820;	;formula	C30H48O5;	;pmid	21973054
chebi:46859		chebi:34927	chebi:41445		polidocanol		Nonaethylene glycol monododecyl ether	ONJQDTZCDSESIW-UHFFFAOYSA-N	582.80728	Polidocanol	C30H62O10	DODECYL NONA ETHYLENE GLYCOL ETHER	nonaethylene glycol monolauryl ether	3,6,9,12,15,18,21,24,27-nonaoxanonatriacontan-1-ol	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3		chebi:46792		wikipedia	Polidocanol;	;cas	3055-99-0;	;pdbechem	CE9;	;kegg	C13493;	;formula	582.80728	C30H62O10;	;beilstein	1895308;	;pmid	21818522	22050766	20737152	21557180	21740464	19161266	21849198	21111641	22241291	21290126	20348378	21393261	19912070	22230599	22238058	15288214	22309639;	;reaxys	1895308
chebi:126683				cyclobutyl-[(8R,9S,10S)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		InChI=1S/C29H34N2O3/c1-34-27-10-3-2-7-22(27)14-11-21-12-15-23(16-13-21)28-25-19-30(29(33)24-8-6-9-24)17-4-5-18-31(25)26(28)20-32/h2-3,7,10,12-13,15-16,24-26,28,32H,4-6,8-9,17-20H2,1H3/t25-,26+,28-/m0/s1	458.593	COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5CCC5	C29H34N2O3	NRAVNVUUWRMRFK-REUBFRLUSA-N				lincs	LSM-38246;	;formula	C29H34N2O3
chebi:100795				N-[(1S,3S,4aR,9aS)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		WARQVQDGSWZACN-IRLNJFMJSA-N	C23H30N2O5	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5CC5	InChI=1S/C23H30N2O5/c26-12-20-23-18(9-16(29-20)10-21(27)24-11-14-3-4-14)17-8-15(5-6-19(17)30-23)25-22(28)7-13-1-2-13/h5-6,8,13-14,16,18,20,23,26H,1-4,7,9-12H2,(H,24,27)(H,25,28)/t16-,18+,20-,23-/m0/s1	414.496				lincs	LSM-12169;	;formula	C23H30N2O5
chebi:16393		chebi:15102	chebi:207585	chebi:26741	chebi:9224		sphingosine		D-(+)-erythro-1,3-dihydroxy-2-amino-4-trans-octadecene	trans-4-sphingenine	299.49190	Sphingosine	(4E)-sphingenine	(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-ene-1-ol	(4E)-sphing-4-enine	C18H37NO2	(E)-D-erythro-4-octadecene-1,3-diol	Sphing-4-enine	(2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol	2-amino-4-octadecene-1,3-diol	(E)-2-amino-4-octadecan-1,3-diol	(2S,3R,4E)-2-amino-4-octadecene-1,3-diol	(2S,3R,E)-2-aminooctadec-4-ene-1,3-diol	sphingosin	Sphingenine	Sphingosine d18:1	C18 sphingosine	Sph	InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1	Sphingoid	(2S,3R)-(E)-2-amino-1,3-dihydroxy-4-octadecene	D-erythro-sphingosine	WWUZIQQURGPMPG-KRWOKUGFSA-N	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO	trans-D-erythro-2-amino-4-octadecene-1,3-diol		chebi:26743		cas	123-78-4;	;pdbechem	SQS;	;kegg	C00319;	;hmdb	HMDB00252;	;formula	C18H37NO2;	;lipid_maps_instance	LMSP01010001;	;beilstein	1727294	4676153;	;drugbank	DB03203;	;pmid	8482346	16341241	24731183	10453988;	;reaxys	1727294
chebi:68792				asperentin		292.32700	3,4-dihydro-6,8-dihydroxy-3-(tetrahydro-6-methyl-H-pyran-2-yl)methylisocoumarin	InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12+,13?/m0/s1	C16H20O5	6,8-dihydroxy-3-{[(2R,6S)-6-methyltetrahydro-2H-pyran-2-yl]methyl}-3,4-dihydro-1H-isochromen-1-one	WOMKDMUZNBFXKG-XAWKZAOJSA-N	cladosporin	[H][C@@]1(CCC[C@H](C)O1)CC1Cc2cc(O)cc(O)c2C(=O)O1		chebi:38758		cas	35818-31-6;	;chemspider	34206;	;pmid	22704625	5169000	22663064	23413753	17125234	4629903;	;formula	C16H20O5;	;reaxys	5086911
chebi:129772				[(3aS,4R,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(2-pyridinyl)methanone		C18H18BrN3O2	RJOUIUOITMHMDJ-ZLIFDBKOSA-N	InChI=1S/C18H18BrN3O2/c19-11-4-5-14-13(9-11)17-12(16(10-23)21-14)6-8-22(17)18(24)15-3-1-2-7-20-15/h1-5,7,9,12,16-17,21,23H,6,8,10H2/t12-,16-,17-/m0/s1	C1CN([C@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)Br)CO)C(=O)C4=CC=CC=N4	388.259				lincs	LSM-41323;	;formula	C18H18BrN3O2
chebi:79341				propylglucosinolic acid		C10H19NO9S2	InChI=1S/C10H19NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h5,7-10,12-15H,2-4H2,1H3,(H,16,17,18)/b11-6-/t5-,7-,8+,9-,10+/m1/s1	WFJBUHOMGSOMHL-GLVDENFASA-N	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/CCC	361.392	1-S-[(1Z)-N-(sulfooxy)butanimidoyl]-1-thio-beta-D-glucopyranose		chebi:79327		reaxys	9153092;	;formula	C10H19NO9S2
chebi:102742				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		C21H29N3O4	PBTCYEHOLZFKGG-OTWHNJEPSA-N	InChI=1S/C21H29N3O4/c1-13(2)22-21(27)24-18-8-7-17(28-19(18)12-25)11-20(26)23-16-9-14-5-3-4-6-15(14)10-16/h3-8,13,16-19,25H,9-12H2,1-2H3,(H,23,26)(H2,22,24,27)/t17-,18+,19-/m0/s1	387.473	CC(C)NC(=O)N[C@@H]1C=C[C@H](O[C@H]1CO)CC(=O)NC2CC3=CC=CC=C3C2				lincs	LSM-14088;	;formula	C21H29N3O4
chebi:111294				6-(4-methyl-1-piperazinyl)-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole		C21H26N4O3	InChI=1S/C21H26N4O3/c1-24-7-9-25(10-8-24)15-5-6-16-17(13-15)23-21(22-16)14-11-18(26-2)20(28-4)19(12-14)27-3/h5-6,11-13H,7-10H2,1-4H3,(H,22,23)	382.457	CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC(=C(C(=C4)OC)OC)OC	MDRZBFNKPZFCGE-UHFFFAOYSA-N				lincs	LSM-22750;	;formula	C21H26N4O3
chebi:99527				LSM-10906		C[C@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C	InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-7-5-6-16(12-24)21(18)30-11-10-17-8-9-19(29-4)20(31-17)14-26(3)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17-,19-,20+/m0/s1	WNHZFTQVONQUSH-LWCVALJOSA-N	C23H31N3O5	429.510		chebi:24995		lincs	LSM-10906;	;formula	C23H31N3O5
chebi:28059		chebi:1750	chebi:11922	chebi:4663	chebi:20267		cis-1,2-dithiane-4,5-diol		Oxidized dithioerythritol	YPGMOWHXEQDBBV-ZXZARUISSA-N	4,5-cis-Dihydroxy-1,2-dithiacyclohexane	InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4+	(4R,5S)-1,2-dithiane-4,5-diol	152.23712	C4H8O2S2	O[C@H]1CSSC[C@H]1O		chebi:35489		beilstein	1280352;	;kegg	C06484;	;formula	C4H8O2S2	152.23712
chebi:119879				5-(4-piperidinyl)-1,2-dihydropyrazol-3-one		InChI=1S/C8H13N3O/c12-8-5-7(10-11-8)6-1-3-9-4-2-6/h5-6,9H,1-4H2,(H2,10,11,12)	167.209	C1CNCCC1C2=CC(=O)NN2	C8H13N3O	ZEIPMWRDENQLAY-UHFFFAOYSA-N		chebi:18000		lincs	LSM-31323;	;formula	C8H13N3O
chebi:107855				N-[bis(methylthio)methylideneamino]-4-hydroxybenzamide		CSC(=NNC(=O)C1=CC=C(C=C1)O)SC	InChI=1S/C10H12N2O2S2/c1-15-10(16-2)12-11-9(14)7-3-5-8(13)6-4-7/h3-6,13H,1-2H3,(H,11,14)	C10H12N2O2S2	VUQDXRMWNUQYII-UHFFFAOYSA-N	256.347		chebi:22723		lincs	LSM-19232;	;formula	C10H12N2O2S2
chebi:30076				gold trichloride		gold(3+) chloride	Cl[Au](Cl)Cl	InChI=1S/Au.3ClH/h;3*1H/q+3;;;/p-3	[AuCl3]	303.32465	gold(III) chloride	RJHLTVSLYWWTEF-UHFFFAOYSA-K	AuCl3	gold trichloride				gmelin	26172;	;formula	AuCl3;	;molbase	159
chebi:60098				3,4-dimethylphenyl isocyanate		3,4-dimethyl phenylisocyanate	147.17390	AYCDBMRVKSXYKW-UHFFFAOYSA-N	Cc1ccc(cc1C)N=C=O	InChI=1S/C9H9NO/c1-7-3-4-9(10-6-11)5-8(7)2/h3-5H,1-2H3	C9H9NO	4-isocyanato-1,2-dimethylbenzene	3,4-dimethylphenylisocyanate				beilstein	775149;	;gmelin	561659;	;pmid	20568997	21878336;	;formula	C9H9NO;	;reaxys	775149
chebi:116392				6-amino-4-(2-methylpropyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile		HJKVKJIUEPNLHI-UHFFFAOYSA-N	C17H18N4O	294.352	CC(C)CC1C(=C(OC2=NNC(=C12)C3=CC=CC=C3)N)C#N	InChI=1S/C17H18N4O/c1-10(2)8-12-13(9-18)16(19)22-17-14(12)15(20-21-17)11-6-4-3-5-7-11/h3-7,10,12H,8,19H2,1-2H3,(H,20,21)				lincs	LSM-27846;	;formula	C17H18N4O
chebi:77453				levobupivacaine hydrochloride hydrate		(S)-1-butyl-2',6'-pipecoloxylidide hydrochloride hydrate	levobupivacaine.HCl.H2O	levobupivacaine monohydrochloride monohydrate	342.90400	C18H31ClN2O2	HUCIWBPMHXGLFM-SQKCAUCHSA-N	InChI=1S/C18H28N2O.ClH.H2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H;1H2/t16-;;/m0../s1	(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride--water (1/1)	(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium chloride--water (1/1)	O.Cl.CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C		chebi:77449		formula	C18H31ClN2O2
chebi:131576				3'-L-tyrosyl-AMP		NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CC=4C=CC(=CC4)O)[C@H]3O	3'-O-L-tyrosyladenosine 5'-monophosphate	3'-O-tyrosyl-AMP	C19H23N6O9P	IEDNIXUXZOSRER-URQYDQELSA-N	3'-O-L-tyrosyl-AMP	510.395	3'-O-L-tyrosyladenosine 5'-(dihydrogen phosphate)	InChI=1S/C19H23N6O9P/c20-11(5-9-1-3-10(26)4-2-9)19(28)34-15-12(6-32-35(29,30)31)33-18(14(15)27)25-8-24-13-16(21)22-7-23-17(13)25/h1-4,7-8,11-12,14-15,18,26-27H,5-6,20H2,(H2,21,22,23)(H2,29,30,31)/t11-,12+,14+,15+,18+/m0/s1	3'-tyrosyl-AMP		chebi:21415	chebi:37096		formula	C19H23N6O9P
chebi:125795				4-chloro-N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		InChI=1S/C36H48ClN3O7S/c1-25-21-40(26(2)24-41)36(42)33-20-30(38-48(43,44)32-16-11-29(37)12-17-32)13-18-34(33)47-27(3)8-6-7-19-46-35(25)23-39(4)22-28-9-14-31(45-5)15-10-28/h9-18,20,25-27,35,38,41H,6-8,19,21-24H2,1-5H3/t25-,26-,27+,35+/m1/s1	702.303	XCDXHIWIDBQVIT-NUNJUMJCSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	C36H48ClN3O7S		chebi:24995		lincs	LSM-37364;	;formula	C36H48ClN3O7S
chebi:19512				2-cis,6-trans,10-trans,14-trans-geranylfarnesyl diphosphate		2-cis,6-trans,10-trans,14-trans-geranylfarnesyl diphosphate		chebi:24228		
chebi:111669				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide		C31H37N3O8S	InChI=1S/C31H37N3O8S/c1-20-15-34(21(2)18-35)31(36)25-6-5-7-26(32-43(37,38)24-11-9-23(39-4)10-12-24)30(25)42-29(20)17-33(3)16-22-8-13-27-28(14-22)41-19-40-27/h5-14,20-21,29,32,35H,15-19H2,1-4H3/t20-,21+,29+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	AELUQFUEWCFKFM-BNJCFXFUSA-N	611.708		chebi:35358		lincs	LSM-23083;	;formula	C31H37N3O8S
chebi:81296				Ethadione		InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3	157.16710	C7H11NO3	CCN1C(=O)OC(C)(C)C1=O	SIGSNYAYBSJATD-UHFFFAOYSA-N				cas	520-77-4;	;kegg	C17724;	;formula	C7H11NO3
chebi:119034				N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridin-4-ylacetamide		InChI=1S/C23H26FN5O3/c24-19-4-2-1-3-18(19)21-14-29(28-27-21)12-9-17-5-6-20(22(15-30)32-17)26-23(31)13-16-7-10-25-11-8-16/h1-4,7-8,10-11,14,17,20,22,30H,5-6,9,12-13,15H2,(H,26,31)/t17-,20+,22+/m0/s1	C1C[C@H]([C@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=C3F)CO)NC(=O)CC4=CC=NC=C4	C23H26FN5O3	439.484	WUPYLLMMUFNJPD-UCNVEGJOSA-N				lincs	LSM-30483;	;formula	C23H26FN5O3
chebi:114978				N-(1,3-benzodioxol-5-yl)-5-tert-butyl-2-methyl-3-furancarboxamide		C17H19NO4	InChI=1S/C17H19NO4/c1-10-12(8-15(22-10)17(2,3)4)16(19)18-11-5-6-13-14(7-11)21-9-20-13/h5-8H,9H2,1-4H3,(H,18,19)	CC1=C(C=C(O1)C(C)(C)C)C(=O)NC2=CC3=C(C=C2)OCO3	SHAULVJXJIVKPR-UHFFFAOYSA-N	301.338				lincs	LSM-26440;	;formula	C17H19NO4
chebi:3048		chebi:661238		benzatropine		benzatropinum	307.42930	3alpha-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane	benzatropina	3endo-benzhydryloxytropane	InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+	(3-endo)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane	tropine benzohydryl ether	benzhydryl 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ether	Benzatropine	Benztropine	GIJXKZJWITVLHI-PMOLBWCYSA-N	benzatropine	[H][C@]1(C[C@]2([H])CC[C@]([H])(C1)N2C)OC(c1ccccc1)c1ccccc1	C21H25NO	3alpha-(diphenylmethoxy)-1alphaH,5alphaH-tropane	3alpha-(diphenylmethoxy)tropane				wikipedia	Benzatropine;	;beilstein	90688;	;kegg	C06846	D07511;	;formula	307.42930	C21H25NO;	;patent	US2595405;	;cas	86-13-5;	;drugbank	DB00245
chebi:38974				folicanthine		374.52196	CN1CCC2(C1N(C)c1ccccc21)C12CCN(C)C1N(C)c1ccccc21	UEOHDZULNTUKEK-UHFFFAOYSA-N	1,1',8,8'-tetramethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole	C24H30N4	InChI=1S/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3		chebi:35412		beilstein	1230305;	;formula	C24H30N4
chebi:117286				2-[(1S,3R,4aR,9aS)-6-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		FNDPGVQZUOXHHT-WAXPWZKESA-N	427.405	InChI=1S/C22H21NO8/c24-9-19-21-15(7-13(30-19)8-20(25)26)14-6-12(2-4-16(14)31-21)23-22(27)11-1-3-17-18(5-11)29-10-28-17/h1-6,13,15,19,21,24H,7-10H2,(H,23,27)(H,25,26)/t13-,15-,19+,21+/m1/s1	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)O	C22H21NO8				lincs	LSM-28735;	;formula	C22H21NO8
chebi:79833				17beta-Hydroxy-6beta-methyl-5alpha-androstan-3-one propionate		InChI=1S/C23H36O3/c1-5-21(25)26-20-7-6-17-16-12-14(2)19-13-15(24)8-10-22(19,3)18(16)9-11-23(17,20)4/h14,16-20H,5-13H2,1-4H3/t14-,16+,17+,18+,19-,20+,22-,23+/m1/s1	C23H36O3	360.53010	4,5alpha-Dihydro-6beta-methyltestosterone propionate	OIHORBOMFNFQBP-CMMFVDGISA-N	CCC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@@H](C)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C				kegg	C15331;	;formula	C23H36O3
chebi:78610				5'-d[GCGTGAT(6-4)TATGGAC]-3'		C138H173N54O83P13	MYPCZZFSDSHPBC-AKJQTPOCSA-N	5'-GCGTGAT(6-4)TATGGAC-3'	DNA (5'-D(*GP*CP*GP*TP*GP*AP*(64T)P*(5PY)P*AP*TP*GP*GP*AP*CP)-3')	InChI=1S/C138H173N54O83P13/c1-51-23-181-86-12-57(265-279(216,217)241-33-75-61(16-90(256-75)185-44-156-100-109(142)150-41-153-112(100)185)269-282(222,223)238-30-72-58(13-87(253-72)182-24-52(2)119(195)176-135(182)206)266-280(218,219)246-37-79-65(20-95(260-79)190-49-161-105-117(190)169-130(147)174-124(105)200)274-286(230,231)247-38-80-66(21-96(261-80)191-50-162-106-118(191)170-131(148)175-125(106)201)273-284(226,227)242-32-74-60(15-89(255-74)184-43-155-99-108(141)149-40-152-111(99)184)268-276(210,211)236-27-69-54(194)9-84(250-69)179-7-5-82(139)163-132(179)203)71(252-86)29-240-288(234,235)275-67-22-97(192-107(98(51)165-134(181)205)138(4,209)126(202)178-137(192)208)262-81(67)39-248-287(232,233)270-62-17-91(186-45-157-101-110(143)151-42-154-113(101)186)257-76(62)34-243-285(228,229)272-64-19-94(189-48-160-104-116(189)168-129(146)173-123(104)199)259-78(64)36-245-281(220,221)267-59-14-88(183-25-53(3)120(196)177-136(183)207)254-73(59)31-239-283(224,225)271-63-18-93(188-47-159-103-115(188)167-128(145)172-122(103)198)258-77(63)35-244-278(214,215)264-56-11-85(180-8-6-83(140)164-133(180)204)251-70(56)28-237-277(212,213)263-55-10-92(249-68(55)26-193)187-46-158-102-114(187)166-127(144)171-121(102)197/h5-8,23-25,40-50,54-81,84-97,107,193-194,209H,9-22,26-39H2,1-4H3,(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H2,139,163,203)(H2,140,164,204)(H2,141,149,152)(H2,142,150,153)(H2,143,151,154)(H,176,195,206)(H,177,196,207)(H,178,202,208)(H3,144,166,171,197)(H3,145,167,172,198)(H3,146,168,173,199)(H3,147,169,174,200)(H3,148,170,175,201)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,107-,138+/m0/s1	4318.82110	Cc1cn2[C@H]3C[C@H](OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4ccc(N)nc4=O)n4cnc5c(N)ncnc45)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c(N)ncnc45)[C@@H](COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4CO)n4cnc5c4nc(N)[nH]c5=O)n4ccc(N)nc4=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c(N)ncnc45)N4[C@@H](c1nc2=O)[C@@](C)(O)C(=O)NC4=O)O3				pmid	23519658;	;formula	C138H173N54O83P13
chebi:128939				(1R,2aS,8bS)-2-[cyclopentyl(oxo)methyl]-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		CC(C)NC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C3CCCC3)CO)C4=CC=CC=C41	JXCIZYZKUTYCFB-QYZOEREBSA-N	371.474	InChI=1S/C21H29N3O3/c1-13(2)22-21(27)23-11-17-19(15-9-5-6-10-16(15)23)18(12-25)24(17)20(26)14-7-3-4-8-14/h5-6,9-10,13-14,17-19,25H,3-4,7-8,11-12H2,1-2H3,(H,22,27)/t17-,18+,19+/m1/s1	C21H29N3O3				lincs	LSM-40491;	;formula	C21H29N3O3
chebi:124816				N-(2-aminophenyl)-4-[[[(2R,3R)-9-[[cyclopropyl(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		613.748	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO	InChI=1S/C35H43N5O5/c1-22-18-40(23(2)21-41)33(42)17-27-16-28(37-34(43)26-12-13-26)14-15-31(27)45-32(22)20-39(3)19-24-8-10-25(11-9-24)35(44)38-30-7-5-4-6-29(30)36/h4-11,14-16,22-23,26,32,41H,12-13,17-21,36H2,1-3H3,(H,37,43)(H,38,44)/t22-,23+,32+/m1/s1	YCMQTTLPFMFYTR-MODXFSQWSA-N	C35H43N5O5		chebi:22702		lincs	LSM-36258;	;formula	C35H43N5O5
chebi:125643				N-(2-hydroxyphenyl)-3-pyridinecarboxamide		C12H10N2O2	VUUAIJROGNUMQQ-UHFFFAOYSA-N	214.220	C1=CC=C(C(=C1)NC(=O)C2=CN=CC=C2)O	InChI=1S/C12H10N2O2/c15-11-6-2-1-5-10(11)14-12(16)9-4-3-7-13-8-9/h1-8,15H,(H,14,16)				lincs	LSM-37204;	;formula	C12H10N2O2
chebi:115757				4-fluoro-N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-11-10-20(27-24(30)18-6-8-19(26)9-7-18)12-21(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23-/m1/s1	GLKVRACLSULUNI-SAHWJRBASA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C	457.539	C25H32FN3O4		chebi:24995		lincs	LSM-27214;	;formula	C25H32FN3O4
chebi:89317				PG(18:3(9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))		PG(18:3w3/22:4w6)	GPG(18:3/22:4)	Phosphatidylglycerol(18:3n3/22:4n6)	C46H77O10P	PG(18:3n3/22:4n6)	PG(40:7)	ZACXWNLBOWEKJK-YDYSYWMXSA-N	GPG(18:3w3/22:4w6)	1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-glycerol)	1-alpha-Linolenoyl-2-adrenoyl-sn-glycero-3-phosphoglycerol	PG(18:3/22:4)	1-a-Linolenoyl-2-adrenoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(40:7)	InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,26,28,43-44,47-48H,3-5,7,9-10,15-16,20,24-25,27,29-42H2,1-2H3,(H,51,52)/b8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-/t43-,44+/m0/s1	GPG(18:3n3/22:4n6)	Phosphatidylglycerol(18:3w3/22:4w6)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	GPG(40:7)	821.073	Phosphatidylglycerol(18:3/22:4)		chebi:17517		hmdb	HMDB10686;	;pmid	20671299;	;formula	C46H77O10P
chebi:59130				mono(p-azobenzenearsonic acid)-L-tyrosylglycerophosphorylethanolamine		N[C@@H](Cc1ccc(O)c(c1)N=Nc1ccc(cc1)[As](O)(O)=O)C(=O)NCCOP(O)(=O)OCC(O)CO	mono(p-azobenzenearsonic acid)tyrosylglycerophosphorylethanolamine	C20H28AsN4O11P	IJBPUZKNKNBRJN-DJNXLDHESA-N	ABA-Tyr-GPE	InChI=1S/C20H28AsN4O11P/c22-17(20(29)23-7-8-35-37(33,34)36-12-16(27)11-26)9-13-1-6-19(28)18(10-13)25-24-15-4-2-14(3-5-15)21(30,31)32/h1-6,10,16-17,26-28H,7-9,11-12,22H2,(H,23,29)(H,33,34)(H2,30,31,32)/t16?,17-/m0/s1	3-[(4-arsonophenyl)diazenyl]-N-(2-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}ethyl)-L-tyrosinamide	606.35190		chebi:36314		pmid	62794	53840	1138864;	;formula	C20H28AsN4O11P
chebi:74912				N-\{alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc\}-DHPE		2-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosaminylamino]ethyl (2S)-2,3-bis(hexadecyloxy)propyl hydrogen phosphate	[H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCC\\N=C/[C@H](NC(C)=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO)OCCCCCCCCCCCCCCCC	InChI=1S/C95H174N3O51P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-130-45-51(131-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)46-135-150(128,129)134-36-33-96-37-52(97-49(3)106)63(109)82(53(108)38-99)144-88-62(98-50(4)107)71(117)83(59(44-105)141-88)145-93-81(127)85(147-94-87(76(122)68(114)57(42-103)139-94)149-95-86(75(121)67(113)58(43-104)140-95)148-92-79(125)74(120)66(112)56(41-102)138-92)70(116)61(143-93)48-133-90-80(126)84(146-91-78(124)73(119)65(111)55(40-101)137-91)69(115)60(142-90)47-132-89-77(123)72(118)64(110)54(39-100)136-89/h37,51-95,99-105,108-127H,5-36,38-48H2,1-4H3,(H,97,106)(H,98,107)(H,128,129)/b96-37-/t51-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82-,83-,84+,85+,86+,87+,88+,89+,90+,91-,92-,93+,94-,95-/m1/s1	N-{alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcNAc}-DHPE	C95H174N3O51P	2205.36130	ACBWGVGVTPIEPA-VQVSGNEDSA-N	Man7(D1)GN2-DH	2-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosylamino]ethyl (2S)-2,3-bis(hexadecyloxy)propyl hydrogen phosphate		chebi:73866		pmid	23708606;	;formula	C95H174N3O51P
chebi:87735				3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate		3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate	BHQCQFFYRZLCQQ-UXWVVXDJSA-M	isocholate	407.564	C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C	C24H39O5	(3beta,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oate	InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1		chebi:36235		pmid	26192599;	;formula	C24H39O5
chebi:39135				(+)-cis-allethrin		3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	ZCVAOQKBXKSDMS-NZEUDUFCSA-N	C19H26O3	2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	302.40794	InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17-/m0/s1	CC(C)=C[C@H]1[C@@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C		chebi:39134		beilstein	7113138;	;formula	C19H26O3
chebi:112589				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OCC(C)C)[C@H](C)CO	C21H37N5O5	InChI=1S/C21H37N5O5/c1-15(2)13-31-21(29)24(5)11-19-16(3)10-25(17(4)12-27)20(28)7-6-8-26-18(14-30-19)9-22-23-26/h9,15-17,19,27H,6-8,10-14H2,1-5H3/t16-,17-,19-/m1/s1	439.550	MNAJUJYQFCFYAB-ZHALLVOQSA-N		chebi:24995		lincs	LSM-23999;	;formula	C21H37N5O5
chebi:20891				(R)-4'-phosphopantothenate(2-)		C9H16NO8P	XHFVGHPGDLDEQO-ZETCQYMHSA-L	3-[(2R)-2-hydroxy-4-[(hydroxyphosphinato)oxy]-3,3-dimethylbutanamido]propanoate	CC(C)(COP(O)([O-])=O)[C@@H](O)C(=O)NCCC([O-])=O	297.19904	InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-2/t7-/m0/s1				beilstein	9284851;	;formula	C9H16NO8P
chebi:27855		chebi:6330	chebi:21284		L-erythro-3-methylmalyl-CoA		beta-Methylmalyl-CoA	897.63414	C[C@@H]([C@@H](O)C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C26H42N7O20P3S	L-erythro-3-methylmalyl-coenzyme A	InChI=1S/C26H42N7O20P3S/c1-12(16(35)24(39)40)25(41)57-7-6-28-14(34)4-5-29-22(38)19(37)26(2,3)9-50-56(47,48)53-55(45,46)49-8-13-18(52-54(42,43)44)17(36)23(51-13)33-11-32-15-20(27)30-10-31-21(15)33/h10-13,16-19,23,35-37H,4-9H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t12-,13+,16+,17+,18+,19-,23+/m0/s1	OTENCPQKSBPYCM-IGVLTWCCSA-N		chebi:62618		pmid	18065535;	;formula	C26H42N7O20P3S
chebi:85471				cobalt(II)-factor IV(6-)		InChI=1S/C44H50N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15-17,20,23-24H,5-14,18-19H2,1-4H3,(H8,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-8/t20?,23-,24-,41-,42+,43+,44?;/m1./s1	941.75800	ZDUIHCOHHVRNFY-AJSUAYSOSA-F	C44H42CoN4O16	CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(=CC6=[N+]7C(=CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co--]579)C(CCC([O-])=O)=C6CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O	cobalt(II)-factor IV		chebi:59140		formula	C44H42CoN4O16
chebi:40343				7-amino-1-methyl-3-[2-methyl-5-(\{[3-(trifluoromethyl)phenyl]carbonyl\}amino)phenyl]-2-oxo-2,3-dihydropyrimido[4,5-d]pyrimidin-1-ium		7-amino-1-methyl-3-[2-methyl-5-({[3-(trifluoromethyl)phenyl]carbonyl}amino)phenyl]-2-oxo-2,3-dihydropyrimido[4,5-d]pyrimidin-1-ium	SQOIIWIQKKMCCG-UHFFFAOYSA-O	455.41277	C22H18F3N6O2	7-AMINO-1-METHYL-3-(2-METHYL-5-{[3-(TRIFLUOROMETHYL)BENZOYL]AMINO}PHENYL)-2-OXO-2,3-DIHYDROPYRIMIDO[4,5-D]PYRIMIDIN-1-IUM	InChI=1S/C22H17F3N6O2/c1-12-6-7-16(28-19(32)13-4-3-5-15(8-13)22(23,24)25)9-17(12)31-11-14-10-27-20(26)29-18(14)30(2)21(31)33/h3-11,26H,1-2H3,(H,28,32)/p+1	[H]N([H])c1nc([H])c2c([H])n(-c3c([H])c(N([H])C(=O)c4c([H])c([H])c([H])c(c4[H])C(F)(F)F)c([H])c([H])c3C([H])([H])[H])c(=O)[n+](c2n1)C([H])([H])[H]		chebi:29347		pdbechem	7MP;	;formula	C22H18F3N6O2
chebi:93813				LSM-4341		InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3	C36H56O8	PHEDXBVPIONUQT-UHFFFAOYSA-N	616.826	CCCCCCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C		chebi:37532		lincs	LSM-4341;	;formula	C36H56O8
chebi:59198				dichlorochromopyrrolate		InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)/p-2	dichlorochromopyrrolate	[O-]C(=O)c1[nH]c(C([O-])=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12	C22H11Cl2N3O4	OAMCCJASDLMTOO-UHFFFAOYSA-L	452.24600	3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate		chebi:28965		formula	C22H11Cl2N3O4
chebi:118299				N-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-2-pyridin-4-ylacetamide		293.362	GLKCOTROISWSTI-BFHYXJOUSA-N	C15H23N3O3	C1C[C@H]([C@H](O[C@@H]1CCN)CO)NC(=O)CC2=CC=NC=C2	InChI=1S/C15H23N3O3/c16-6-3-12-1-2-13(14(10-19)21-12)18-15(20)9-11-4-7-17-8-5-11/h4-5,7-8,12-14,19H,1-3,6,9-10,16H2,(H,18,20)/t12-,13+,14+/m0/s1				lincs	LSM-29748;	;formula	C15H23N3O3
chebi:106577				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[4-oxanyl(oxo)methyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		545.669	SZANDJBIGGWQLC-XMERXJNXSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCOCC4	InChI=1S/C29H43N3O7/c1-19-16-32(28(34)22-9-13-38-14-10-22)20(2)18-39-25-15-23(30-27(33)21-7-11-37-12-8-21)5-6-24(25)29(35)31(3)17-26(19)36-4/h5-6,15,19-22,26H,7-14,16-18H2,1-4H3,(H,30,33)/t19-,20-,26-/m1/s1	C29H43N3O7		chebi:24995		lincs	LSM-17935;	;formula	C29H43N3O7
chebi:91031				methyl icosapentaenoate		316.4776	C21H32O2	methyl eicosapentaenoate	C20:5 methyl ester		chebi:4986		agr	IND84053859;	;pmid	8900464	17805848;	;formula	C21H32O2
chebi:65080				N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-decaprenol(2-)		2-acetamido-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}phosphinato)oxy]phosphinato}-2-deoxy-alpha-D-glucopyranose	InChI=1S/C58H97NO12P2/c1-43(2)22-13-23-44(3)24-14-25-45(4)26-15-27-46(5)28-16-29-47(6)30-17-31-48(7)32-18-33-49(8)34-19-35-50(9)36-20-37-51(10)38-21-39-52(11)40-41-68-72(64,65)71-73(66,67)70-58-55(59-53(12)61)57(63)56(62)54(42-60)69-58/h22,24,26,28,30,32,34,36,38,40,54-58,60,62-63H,13-21,23,25,27,29,31,33,35,37,39,41-42H2,1-12H3,(H,59,61)(H,64,65)(H,66,67)/p-2/b44-24+,45-26-,46-28-,47-30-,48-32-,49-34-,50-36-,51-38-,52-40-/t54-,55-,56-,57-,58-/m1/s1	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CCC=C(C)C	QZCSSLRFYDKWIR-BYWHINGUSA-L	C58H95NO12P2	N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,octacis-decaprenol(2-)	N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,octacis-decaprenol	1060.32190				formula	C58H95NO12P2
chebi:122134				N,N-diethyl-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]thio]acetamide		InChI=1S/C23H25N3O5S/c1-4-25(5-2)21(27)13-32-23-24-18-11-20-19(30-14-31-20)10-17(18)22(28)26(23)12-15-6-8-16(29-3)9-7-15/h6-11H,4-5,12-14H2,1-3H3	BXNBGCOJYSPASM-UHFFFAOYSA-N	CCN(CC)C(=O)CSC1=NC2=CC3=C(C=C2C(=O)N1CC4=CC=C(C=C4)OC)OCO3	455.529	C23H25N3O5S				lincs	LSM-33577;	;formula	C23H25N3O5S
chebi:66237				TMC-1D		540.64780	C30H40N2O7	(2E)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-4,6-dimethyldec-2-enamide	CCCCC(C)CC(C)\\C=C\\C(=O)NC1=C[C@@](O)(\\C=C\\C=C\\C=C\\C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O	InChI=1S/C30H40N2O7/c1-4-5-10-20(2)17-21(3)12-15-28(38)31-22-19-30(39,26(36)18-25(22)35)16-9-7-6-8-11-27(37)32-29-23(33)13-14-24(29)34/h6-9,11-12,15-16,19-21,26,33,36,39H,4-5,10,13-14,17-18H2,1-3H3,(H,31,38)(H,32,37)/b7-6+,11-8+,15-12+,16-9+/t20?,21?,26-,30+/m1/s1	VAHXVYDDBKCOFD-NGQXCVFISA-N		chebi:35681	chebi:33823	chebi:51751	chebi:3992	chebi:51689	chebi:26878		pmid	9031666;	;formula	C30H40N2O7;	;reaxys	8178776
chebi:118498				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-3-methoxybenzenesulfonamide		502.585	MKOAEKBYEUHALQ-CODAWKSHSA-N	COC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCN3C=C(N=N3)C4=CC=CC=C4OC	InChI=1S/C24H30N4O6S/c1-32-18-6-5-7-19(14-18)35(30,31)26-21-11-10-17(34-24(21)16-29)12-13-28-15-22(25-27-28)20-8-3-4-9-23(20)33-2/h3-9,14-15,17,21,24,26,29H,10-13,16H2,1-2H3/t17-,21-,24+/m0/s1	C24H30N4O6S				lincs	LSM-29947;	;formula	C24H30N4O6S
chebi:120947				2-[[3-cyano-6-(2-furanyl)-4-(trifluoromethyl)-2-pyridinyl]thio]propanoic acid ethyl ester		C16H13F3N2O3S	CCOC(=O)C(C)SC1=C(C(=CC(=N1)C2=CC=CO2)C(F)(F)F)C#N	370.348	InChI=1S/C16H13F3N2O3S/c1-3-23-15(22)9(2)25-14-10(8-20)11(16(17,18)19)7-12(21-14)13-5-4-6-24-13/h4-7,9H,3H2,1-2H3	UXXNENDSEHTONJ-UHFFFAOYSA-N		chebi:35683		lincs	LSM-32390;	;formula	C16H13F3N2O3S
chebi:94983				4-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid		IZAOBRWCUGOKNH-OAHLLOKOSA-N	C[C@H](C1=C(C=C(C=C1)F)CCCC(=O)O)N(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl	C24H21ClF3NO4S	InChI=1S/C24H21ClF3NO4S/c1-15(21-11-7-18(26)13-16(21)3-2-4-24(30)31)29(23-14-19(27)8-12-22(23)28)34(32,33)20-9-5-17(25)6-10-20/h5-15H,2-4H2,1H3,(H,30,31)/t15-/m1/s1	511.943		chebi:35358		lincs	LSM-6207;	;formula	C24H21ClF3NO4S
chebi:62817				alpha-D-GlcNS(6S)-(1->4)-alpha-L-IdoUA(2S)-(1->4)-D-GlcNS(6S)		InChI=1S/C18H32N2O30S5/c21-7-3(1-43-53(34,35)36)46-17(6(8(7)22)20-52(31,32)33)48-12-10(24)13(50-55(40,41)42)18(49-14(12)15(25)26)47-11-4(2-44-54(37,38)39)45-16(27)5(9(11)23)19-51(28,29)30/h3-14,16-24,27H,1-2H2,(H,25,26)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12+,13-,14-,16?,17-,18-/m1/s1	C18H32N2O30S5	OC1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]3NS(O)(=O)=O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O)[C@H]1NS(O)(=O)=O	FFKUBANLJONASD-ITOFUQPUSA-N	GlcNS6OS-IdoA2OS-GlcNS6OS	916.76700	2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-alpha-L-idopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose		chebi:37909		pmid	16860191;	;formula	C18H32N2O30S5
chebi:127624				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		559.697	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO	InChI=1S/C33H41N3O5/c1-23-19-36(24(2)22-37)33(39)18-27-17-28(34-32(38)16-25-8-6-5-7-9-25)12-15-30(27)41-31(23)21-35(3)20-26-10-13-29(40-4)14-11-26/h5-15,17,23-24,31,37H,16,18-22H2,1-4H3,(H,34,38)/t23-,24-,31-/m1/s1	C33H41N3O5	FCJPELNAJUOLHS-OVMXQCPESA-N		chebi:22160		lincs	LSM-39181;	;formula	C33H41N3O5
chebi:80783				Stellettamide A		401.64830	C26H45N2O	C[C@@H](CC\\C=C(/C)CCC=C(C)C)\\C=C\\C(=O)NC[C@@H]1CC[N@+]2(C)CCCC[C@H]12	InChI=1S/C26H44N2O/c1-21(2)10-8-11-22(3)12-9-13-23(4)15-16-26(29)27-20-24-17-19-28(5)18-7-6-14-25(24)28/h10,12,15-16,23-25H,6-9,11,13-14,17-20H2,1-5H3/p+1/b16-15+,22-12+/t23-,24-,25+,28-/m0/s1	IUUKDWXSYSAIGO-FECFPVQQSA-O				cas	129744-24-7;	;kegg	C16893;	;formula	C26H45N2O
chebi:101877				LSM-13238		YEGLVGBFCXLPBD-FHAGJXEFSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CS4)[C@H](C)CO	C27H32N2O5S2	InChI=1S/C27H32N2O5S2/c1-19-15-29(20(2)17-30)27(31)24-12-7-6-11-23(24)22-10-5-4-9-21(22)18-34-25(19)16-28(3)36(32,33)26-13-8-14-35-26/h4-14,19-20,25,30H,15-18H2,1-3H3/t19-,20-,25+/m1/s1	528.687				lincs	LSM-13238;	;formula	C27H32N2O5S2
chebi:113616				(2S,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO	InChI=1S/C24H34N4O3/c1-17-13-28(18(2)16-29)24(30)21-12-20(26(3)4)6-7-22(21)31-23(17)15-27(5)14-19-8-10-25-11-9-19/h6-12,17-18,23,29H,13-16H2,1-5H3/t17-,18-,23+/m0/s1	VHHIAINGBKGYCV-IUKKYPGJSA-N	426.553	C24H34N4O3		chebi:23665		lincs	LSM-25048;	;formula	C24H34N4O3
chebi:69405				3-Carbomethoxy-6-benzyl-4-pyrone		COC(=O)c1coc(Cc2ccccc2)cc1=O	244.24270	C14H12O4	InChI=1S/C14H12O4/c1-17-14(16)12-9-18-11(8-13(12)15)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3	QTNLPWNQLKXVJK-UHFFFAOYSA-N				pmid	21854017;	;formula	C14H12O4
chebi:99374				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[4-oxanyl(oxo)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		384.468	CCNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2C(=O)C3CCOCC3)O	MWTQFHHONBVRQP-VVLHAWIVSA-N	InChI=1S/C19H32N2O6/c1-2-20-18(23)9-15-3-4-16-17(27-15)12-26-11-14(22)10-21(16)19(24)13-5-7-25-8-6-13/h13-17,22H,2-12H2,1H3,(H,20,23)/t14-,15+,16-,17+/m0/s1	C19H32N2O6				lincs	LSM-10753;	;formula	C19H32N2O6
chebi:111557				(2S,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		507.589	InChI=1S/C27H36F3N3O3/c1-18-14-33(19(2)17-34)26(35)13-21-12-23(31(3)4)10-11-24(21)36-25(18)16-32(5)15-20-6-8-22(9-7-20)27(28,29)30/h6-12,18-19,25,34H,13-17H2,1-5H3/t18-,19-,25-/m1/s1	RAYQZOVLGJUDGR-MPCDZSKCSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	C27H36F3N3O3				lincs	LSM-22971;	;formula	C27H36F3N3O3
chebi:118714				N-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		NAYAIYZQZRPBRZ-MNEFBYGVSA-N	C21H21Cl2N3O4	C1=CC(=CN=C1)C(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	450.316	InChI=1S/C21H21Cl2N3O4/c22-16-5-3-13(8-17(16)23)10-25-20(28)9-15-4-6-18(19(12-27)30-15)26-21(29)14-2-1-7-24-11-14/h1-8,11,15,18-19,27H,9-10,12H2,(H,25,28)(H,26,29)/t15-,18+,19+/m1/s1		chebi:25529		lincs	LSM-30163;	;formula	C21H21Cl2N3O4
chebi:126099				1-[(1R,2aS,8bS)-2-[(3-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone		InChI=1S/C26H23FN2O3/c27-19-10-6-9-18(14-19)26(32)29-22-15-28(24(31)13-17-7-2-1-3-8-17)21-12-5-4-11-20(21)25(22)23(29)16-30/h1-12,14,22-23,25,30H,13,15-16H2/t22-,23+,25+/m1/s1	C1[C@@H]2[C@@H]([C@@H](N2C(=O)C3=CC(=CC=C3)F)CO)C4=CC=CC=C4N1C(=O)CC5=CC=CC=C5	IRGPAELJLNMAJN-CUYJMHBOSA-N	C26H23FN2O3	430.472				lincs	LSM-37666;	;formula	C26H23FN2O3
chebi:103157				N-[(5S,6R,9R)-8-benzoyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4	537.648	ZEGIYGLHXRHVDM-LGVUCKNBSA-N	C30H39N3O6	InChI=1S/C30H39N3O6/c1-20-17-33(29(35)23-8-6-5-7-9-23)21(2)19-39-26-16-24(31-28(34)22-12-14-38-15-13-22)10-11-25(26)30(36)32(3)18-27(20)37-4/h5-11,16,20-22,27H,12-15,17-19H2,1-4H3,(H,31,34)/t20-,21-,27-/m1/s1		chebi:24995		lincs	LSM-14502;	;formula	C30H39N3O6
chebi:16143		chebi:626	chebi:11258	chebi:19043	chebi:11257		1-guanidino-1-deoxy-scyllo-inositol 4-phosphate		301.19112	NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O	(2R,3S,5R,6S)-4-carbamimidamido-2,3,5,6-tetrahydroxycyclohexyl dihydrogen phosphate	C7H16N3O8P	N-Amidino-scyllo-inosamine 4-phosphate	LQSANMIGNWXLNF-CDRYSYESSA-N	1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate	1-guanidino-1-deoxy-scyllo-inositol 4-phosphate	InChI=1S/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/t1-,2-,3+,4+,5-,6-				kegg	C01294;	;formula	C7H16N3O8P
chebi:52886				Po-Pro-3(2+)		4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]pyridinium	351.48520	[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)C=C1	IRNFZNDMEONWJL-UHFFFAOYSA-N	Po-Pro-3 cation	InChI=1S/C22H29N3O/c1-23-20-10-5-6-11-21(20)26-22(23)12-7-9-19-13-16-24(17-14-19)15-8-18-25(2,3)4/h5-7,9-14,16-17H,8,15,18H2,1-4H3/q+2	C22H29N3O	3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]pyridin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzoxazol-3-ium		chebi:35267		formula	C22H29N3O
chebi:111865				1-(4-chlorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33ClN4O4	InChI=1S/C25H33ClN4O4/c1-16-13-29(3)17(2)15-34-22-11-10-20(12-21(22)24(31)30(4)14-23(16)33-5)28-25(32)27-19-8-6-18(26)7-9-19/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17+,23-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C	489.008	UTSKQZKBDSTIJA-MFEFFIJZSA-N		chebi:24995		lincs	LSM-23278;	;formula	C25H33ClN4O4
chebi:81812				Benzobicyclon		InChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3	CS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)C3CCC(C3)C2=O)c(Cl)c1	C22H19ClO4S2	VIXCLRUCUMWJFF-UHFFFAOYSA-N	446.96700		chebi:22187		cas	156963-66-5;	;kegg	C18536;	;formula	C22H19ClO4S2
chebi:94710				2-[1-[[[(1R)-1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid		UCHDWCPVSPXUMX-JGCGQSQUSA-N	C35H36ClNO3S	CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O	InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/t32-/m1/s1	586.186				lincs	LSM-5768;	;formula	C35H36ClNO3S
chebi:104565				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		PEHKQIRDOAVSKY-ISJBWFOZSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3)C	InChI=1S/C28H39N3O4/c1-6-10-27(32)29-23-13-14-25-24(15-23)28(33)30(4)18-26(34-5)20(2)16-31(21(3)19-35-25)17-22-11-8-7-9-12-22/h7-9,11-15,20-21,26H,6,10,16-19H2,1-5H3,(H,29,32)/t20-,21-,26+/m0/s1	C28H39N3O4	481.628		chebi:24995		lincs	LSM-15929;	;formula	C28H39N3O4
chebi:38240				solanapyrone D		4-methoxy-6-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-oxo-2H-pyran-3-carbaldehyde	AWQLNKJBXASXDU-IPJQOSJUSA-N	C18H22O4	302.36488	InChI=1S/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13-,17-/m1/s1	[H]C(=O)c1c(OC)cc(oc1=O)[C@@H]1[C@H](C)C=C[C@]2([H])CCCC[C@@]12[H]		chebi:38230		beilstein	6960745;	;formula	C18H22O4
chebi:96776				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-2-naphthalenesulfonamide		InChI=1S/C26H35N5O5S/c1-19-15-30(20(2)17-32)26(33)9-6-12-31-23(14-27-28-31)18-36-25(19)16-29(3)37(34,35)24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13-14,19-20,25,32H,6,9,12,15-18H2,1-3H3/t19-,20-,25-/m0/s1	KFMYUMLTCHBBFY-RLSLOFABSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC4=CC=CC=C4C=C3)[C@@H](C)CO	C26H35N5O5S	529.654				lincs	LSM-8155;	;formula	C26H35N5O5S
chebi:7020				multifidol		(S)-(+)-(2-methylbutyryl)phloroglucinol	2-methylbutanoyl phloroglucinol	210.22650	ASABIRFQGVWRDC-LURJTMIESA-N	InChI=1S/C11H14O4/c1-3-6(2)11(15)10-8(13)4-7(12)5-9(10)14/h4-6,12-14H,3H2,1-2H3/t6-/m0/s1	(S)-2-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one	C11H14O4	CC[C@H](C)C(=O)c1c(O)cc(O)cc1O	(2S)-2-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one		chebi:22951		cas	125074-06-8;	;kegg	C10709;	;knapsack	C00002703;	;reaxys	5265259;	;formula	C11H14O4
chebi:11173				1,4-dihydroxy-2-naphthoate		C11H7O4	Oc1cc(C([O-])=O)c(O)c2ccccc12	InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)/p-1	203.17090	VOJUXHHACRXLTD-UHFFFAOYSA-M	1,4-dihydroxy-2-naphthoate	1,4-dihydroxynaphthalene-2-carboxylate		chebi:36059		reaxys	21815550;	;formula	C11H7O4;	;metacyc	DIHYDROXYNAPHTHOATE
chebi:80138				1'-Hydroxy-gamma-carotene glucoside ester		C47H67O7	C\\C(CCCC(C)(C)O[C@@H]1O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	744.03070				kegg	C15864;	;formula	C47H67O7
chebi:132704				phosphatidylinositol P-36:2(1-)		[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC=C*)OC(*)=O)(=O)[O-])O	phosphatidylinositol P-36:2	PI P-36:2	385.238	C45H82O12P	PI(P-36:2)	Phosphatidylinositol(P-36:2)		chebi:132701		formula	C45H82O12P
chebi:96876				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(3-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C24H37N5O4/c1-18-13-28(19(2)16-30)24(31)9-6-10-29-21(12-25-26-29)17-33-23(18)15-27(3)14-20-7-5-8-22(11-20)32-4/h5,7-8,11-12,18-19,23,30H,6,9-10,13-17H2,1-4H3/t18-,19+,23-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC(=CC=C3)OC)[C@@H](C)CO	459.583	GEARZFJDEYGDIT-SELNLUPBSA-N	C24H37N5O4		chebi:24995		lincs	LSM-8255;	;formula	C24H37N5O4
chebi:111722				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	C30H33F3N4O4	570.604	InChI=1S/C30H33F3N4O4/c1-19-15-37(20(2)18-38)29(40)24-5-4-6-25(35-28(39)22-11-13-34-14-12-22)27(24)41-26(19)17-36(3)16-21-7-9-23(10-8-21)30(31,32)33/h4-14,19-20,26,38H,15-18H2,1-3H3,(H,35,39)/t19-,20+,26+/m0/s1	KEFKPOALKIRQIF-OUDXUNEISA-N				lincs	LSM-23136;	;formula	C30H33F3N4O4
chebi:82844				UDP-2-acetamido-2-deoxy-3-dehydro-alpha-D-glucopyranose		605.33780	InChI=1S/C17H25N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-12,14-16,21,24-25,27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,14-,15-,16-/m1/s1	OYJZKJWFDYJVEF-OOOKLUETSA-N	uridine 5'-[3-(2-acetamido-2-deoxy-alpha-D-ribo-hexopyranos-3-ulosyl) dihydrogen diphosphate]	CC(=O)N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)C1=O	C17H25N3O17P2		chebi:35262		pmid	17360522;	;formula	C17H25N3O17P2
chebi:131919				nocardicin G zwitterion		(2R)-[(3S)-3-{[(2R)-2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoazetidin-1-yl](4-hydroxyphenyl)acetate	385.371	nocardicin G	SAVAPYNOQXYBJS-ARFHVFGLSA-N	C19H19N3O6	[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)[O-])=O)NC([C@@H](C3=CC=C(C=C3)O)[NH3+])=O	InChI=1S/C19H19N3O6/c20-15(10-1-5-12(23)6-2-10)17(25)21-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14-16,23-24H,9,20H2,(H,21,25)(H,27,28)/t14-,15+,16+/m0/s1				metacyc	CPD-9418;	;formula	C19H19N3O6
chebi:98000				LSM-9379		LJWHPXFZVGGEPZ-BOYVUMAVSA-N	589.747	C33H39N3O5S	InChI=1S/C33H39N3O5S/c1-23-18-36(24(2)20-37)33(38)32-31(28-16-10-11-17-29(28)35(32)4)27-15-9-8-14-26(27)21-41-30(23)19-34(3)42(39,40)22-25-12-6-5-7-13-25/h5-17,23-24,30,37H,18-22H2,1-4H3/t23-,24-,30-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)CC4=CC=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:46867		lincs	LSM-9379;	;formula	C33H39N3O5S
chebi:33831				2-methoxycyclohexa-1,3-dien-5-yne		COC1=CC#CC=C1	AJHVOUXZDQIOQT-UHFFFAOYSA-N	InChI=1S/C7H6O/c1-8-7-5-3-2-4-6-7/h3,5-6H,1H3	2-methoxycyclohexa-1,3-dien-5-yne	C7H6O	106.12194				beilstein	2960074;	;formula	C7H6O
chebi:126415				LSM-37980		InChI=1S/C24H34N2O2/c1-3-7-18-10-12-20(13-11-18)23-21(15-27)26(14-19-8-5-6-9-19)24(23)16-25(17-24)22(28)4-2/h3,7,10-13,19,21,23,27H,4-6,8-9,14-17H2,1-2H3/t21-,23+/m1/s1	CCC(=O)N1CC2(C1)[C@H]([C@H](N2CC3CCCC3)CO)C4=CC=C(C=C4)C=CC	C24H34N2O2	ZAVIOMULRGKDPY-GGAORHGYSA-N	382.540				lincs	LSM-37980;	;formula	C24H34N2O2
chebi:64824				2,3-dimethylbenzoate		Cc1cccc(C([O-])=O)c1C	hemellitate	RIZUCYSQUWMQLX-UHFFFAOYSA-M	2,3-dimethylbenzoate	InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)/p-1	C9H9O2	2,3-dimethylbenzoate anion	149.16660		chebi:64813		reaxys	3664580;	;formula	C9H9O2
chebi:116255				2-chloro-N-[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]benzamide		COC1=CC2=C(C=C1)N=C(S2)NC(=O)CCNC(=O)C3=CC=CC=C3Cl	C18H16ClN3O3S	InChI=1S/C18H16ClN3O3S/c1-25-11-6-7-14-15(10-11)26-18(21-14)22-16(23)8-9-20-17(24)12-4-2-3-5-13(12)19/h2-7,10H,8-9H2,1H3,(H,20,24)(H,21,22,23)	389.858	SKKYWAALJLNZAD-UHFFFAOYSA-N				lincs	LSM-27710;	;formula	C18H16ClN3O3S
chebi:96576				(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C32H35N5O4/c1-22-17-37(23(2)20-38)32(39)29-13-25(26-14-33-21-34-15-26)16-35-31(29)41-30(22)19-36(3)18-24-9-11-28(12-10-24)40-27-7-5-4-6-8-27/h4-16,21-23,30,38H,17-20H2,1-3H3/t22-,23+,30+/m0/s1	553.653	ANXFQERLRQGOSV-DDFCPOBKSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	C32H35N5O4		chebi:35618		lincs	LSM-7955;	;formula	C32H35N5O4
chebi:91582				4-[5-(3-hydroxy-4-oxo-1,2-dihydroquinazolin-2-yl)-2-furanyl]benzonitrile		KUTPFZWXNQRAHY-UHFFFAOYSA-N	331.326	InChI=1S/C19H13N3O3/c20-11-12-5-7-13(8-6-12)16-9-10-17(25-16)18-21-15-4-2-1-3-14(15)19(23)22(18)24/h1-10,18,21,24H	C1=CC=C2C(=C1)C(=O)N(C(N2)C3=CC=C(O3)C4=CC=C(C=C4)C#N)O	C19H13N3O3				lincs	LSM-1386;	;formula	C19H13N3O3
chebi:59440				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc		6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	Lewis b antigen	alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose	Fucalpha1-2Galbeta1-3[Fucalpha1-4]GlcNAc	C26H45NO19	675.63080	Le(b)	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-D-GlcNAc	OXNGKCPRVRBHPO-VIXGDSECSA-N	InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)44-20-10(5-29)42-23(39)11(27-8(3)30)21(20)45-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23?,24-,25-,26-/m0/s1	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-D-glucosamine				beilstein	11895625;	;pmid	10992504	6083446	16133831	23724317;	;formula	C26H45NO19;	;reaxys	19536489
chebi:103262				LSM-14606		SKIOLEAINHAYRR-CJTFWIGWSA-N	C26H31N3O3	CCN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C=CC)[C@H]([C@@H]1C(=O)NC4CC5=CC=CC=C5C4)CO	InChI=1S/C26H31N3O3/c1-3-7-16-10-11-22-23-20(14-29(22)26(16)32)21(15-30)24(28(23)4-2)25(31)27-19-12-17-8-5-6-9-18(17)13-19/h3,5-11,19-21,23-24,30H,4,12-15H2,1-2H3,(H,27,31)/t20-,21-,23+,24-/m1/s1	433.544		chebi:22475		lincs	LSM-14606;	;formula	C26H31N3O3
chebi:96316				4-fluoro-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		592.702	InChI=1S/C28H33FN2O7S2/c1-19-16-31(20(2)18-32)40(35,36)28-14-9-21(24-7-5-6-8-25(24)37-4)15-26(28)38-27(19)17-30(3)39(33,34)23-12-10-22(29)11-13-23/h5-15,19-20,27,32H,16-18H2,1-4H3/t19-,20-,27+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	C28H33FN2O7S2	NAXOUWLFRBOFLI-OWOAZTCBSA-N		chebi:35358		lincs	LSM-7695;	;formula	C28H33FN2O7S2
chebi:7852				oxycodone		Dihydro-14-hydroxycodeinone	C18H21NO4	InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1	oxycodone	oxycodonum	315.36360	BRUQQQPBMZOVGD-XFKAJCMBSA-N	4,5alpha-Epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one	COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O	Oxycodone	(-)-14-Hydroxydihydrocodeinone	14-hydroxy-3-methoxy-17-methyl-4,5alpha-epoxymorphinan-6-one	Dihydroxycodeinone	Dihydrohydroxycodeinone	4,5-Epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one	oxicodona				wikipedia	Oxycodone;	;cas	76-42-6;	;kegg	D05312	C08018;	;formula	C18H21NO4;	;beilstein	43446;	;drugbank	DB00497
chebi:88612				PI(18:1(9Z)/18:1(9Z))		863.108	LALGUHSIWLNTNW-SHLWDWSJSA-N	Phosphatidylinositol(18:1n9/18:1n9)	[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40-45,48-52H,3-16,21-36H2,1-2H3,(H,53,54)/b19-17-,20-18-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	PIno(18:1/18:1)	PI(18:1w9/18:1w9)	PI(18:1/18:1)	PI(18:1n9/18:1n9)	Phosphatidylinositol(18:1/18:1)	PI(36:2)	Phosphatidylinositol(36:2)	PIno(18:1n9/18:1n9)	PIno(18:1w9/18:1w9)	PIno(36:2)	1,2-Di(9Z-octadecenoyl)-rac-glycero-3-phospho-(1'-myo-inositol)	1,2-Dioleoyl-rac-glycero-3-phosphoinositol	C45H83O13P	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])(O)=O	Phosphatidylinositol(18:1w9/18:1w9)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09837;	;metacyc	Phosphatidylinositols;	;formula	C45H83O13P;	;pmid	20671299
chebi:92043				(2R)-2-amino-N-[4-chloro-2-[oxo(1H-pyrrol-2-yl)methyl]phenyl]propanamide		InChI=1S/C14H14ClN3O2/c1-8(16)14(20)18-11-5-4-9(15)7-10(11)13(19)12-3-2-6-17-12/h2-8,17H,16H2,1H3,(H,18,20)/t8-/m1/s1	GMVYSAQXLALKBY-MRVPVSSYSA-N	C14H14ClN3O2	C[C@H](C(=O)NC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CN2)N	291.733		chebi:76224		lincs	LSM-2025;	;formula	C14H14ClN3O2
chebi:109719				1-benzoyl-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-2-methyl-1-azaspiro[4.5]dec-3-ene-2-carboxamide		535.002	CC1(C=CC2(N1C(=O)C3=CC=CC=C3)CCCCC2)C(=O)NCCCNC4=C(C=C(C=N4)C(F)(F)F)Cl	XDRZVQDEWUNICW-UHFFFAOYSA-N	C27H30ClF3N4O2	InChI=1S/C27H30ClF3N4O2/c1-25(24(37)33-16-8-15-32-22-21(28)17-20(18-34-22)27(29,30)31)13-14-26(11-6-3-7-12-26)35(25)23(36)19-9-4-2-5-10-19/h2,4-5,9-10,13-14,17-18H,3,6-8,11-12,15-16H2,1H3,(H,32,34)(H,33,37)				lincs	LSM-21147;	;formula	C27H30ClF3N4O2
chebi:113297				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C26H40N6O4/c1-19-14-31(20(2)17-33)26(34)6-5-9-32-22(13-27-28-32)18-36-25(19)16-29(3)15-21-7-8-23-24(12-21)35-11-10-30(23)4/h7-8,12-13,19-20,25,33H,5-6,9-11,14-18H2,1-4H3/t19-,20-,25-/m0/s1	500.635	OKVDUKBBVHEMKE-RLSLOFABSA-N	C26H40N6O4	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)[C@@H](C)CO		chebi:24995		lincs	LSM-24708;	;formula	C26H40N6O4
chebi:40968		chebi:2895	chebi:40963		astaxanthin		596.83848	astaxanthine	(3S,3'S)-3,3'-dihydroxy-beta,beta-carotene-4,4'-dione	MQZIGYBFDRPAKN-UWFIBFSHSA-N	ovoester	3,3'-dihydroxy-beta-carotene-4,4'-dione	CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C	all-trans-(3S,3'S)-astaxanthin	Astaxanthin	C40H52O4	ASTAXANTHIN	3,3'-dihydroxy-beta,beta-carotene-4,4'-dione	InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1	E 161j	(3S,3'S)-astaxanthin				wikipedia	Astaxanthin;	;pdbechem	AXT;	;kegg	C08580;	;formula	596.83848	C40H52O4;	;lipid_maps_instance	LMPR01070263;	;beilstein	1917937;	;knapsack	C00000918;	;reaxys	1917937;	;cas	472-61-7;	;hmdb	HMDB02204;	;come	MOL000055;	;pmid	22428137	22279065	22349894	22455145	22119431	22189778	21833799	22406426	22432539	22309505	22188802	22267192	21883294	22221991
chebi:130971				[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1'-ethylsulfonyl-7-methoxy-9-methyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		InChI=1S/C26H31N3O6S/c1-4-36(31,32)29-14-26(15-29)13-28(11-17-5-8-22-23(9-17)35-16-34-22)21(12-30)25-24(26)19-7-6-18(33-3)10-20(19)27(25)2/h5-10,21,30H,4,11-16H2,1-3H3/t21-/m1/s1	513.608	CCS(=O)(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CC6=C(C=C5)OCO6	C26H31N3O6S	PXYBFBFRDGPFAL-OAQYLSRUSA-N				lincs	LSM-42519;	;formula	C26H31N3O6S
chebi:8910				Rugosal		NTVXLOKDTRVPSZ-FQKPHLNHSA-N	CC(C)[C@H]1CC[C@]2(C)C[C@@H]3OO[C@]12[C@@H](O)C=C3C=O	Rugosal	C15H22O4	InChI=1S/C15H22O4/c1-9(2)11-4-5-14(3)7-12-10(8-16)6-13(17)15(11,14)19-18-12/h6,8-9,11-13,17H,4-5,7H2,1-3H3/t11-,12+,13+,14-,15+/m1/s1	266.333				cas	121387-05-1;	;kegg	C09717;	;knapsack	C00003180;	;formula	C15H22O4
chebi:20837				9-ribosyldihydrozeatin 5'-monophosphate		9-ribosyldihydrozeatin 5'-monophosphate		chebi:21865		formula	
chebi:117227				[4-(2-methylphenyl)-1-piperazinyl]-(5-propyl-3-thiophenyl)methanone		CCCC1=CC(=CS1)C(=O)N2CCN(CC2)C3=CC=CC=C3C	C19H24N2OS	NWGUZIIUTPEQKI-UHFFFAOYSA-N	InChI=1S/C19H24N2OS/c1-3-6-17-13-16(14-23-17)19(22)21-11-9-20(10-12-21)18-8-5-4-7-15(18)2/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3	328.473				lincs	LSM-28676;	;formula	C19H24N2OS
chebi:46993				4-amino-4-deoxy-beta-L-arabinopyranose		C5H11NO4	InChI=1S/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/t2-,3-,4+,5-/m0/s1	4-amino-4-deoxy-beta-L-arabinopyranose	149.14518	N[C@H]1CO[C@H](O)[C@H](O)[C@H]1O	beta-L-Ara4N	OEVMNXDFKAZCIM-KLVWXMOXSA-N		chebi:46991		formula	C5H11NO4
chebi:2747				anthemis glycoside A		Epilucumin 4''-p-(beta-D-glucopyranosyloxy)-(E)-cinnamate	(2S)-phenyl[6-O-(4-O-{(2E)-3-[4-(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyloxy)phenyl]prop-2-enoyl}-beta-D-xylopyranosyl)-beta-D-glucopyranosyloxy]acetonitrile	C39H49NO21	O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(\\C=C\\C(=O)O[C@@H]4CO[C@@H](OC[C@H]5O[C@@H](O[C@H](C#N)c6ccccc6)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	InChI=1S/C39H49NO21/c40-12-21(18-4-2-1-3-5-18)59-39-35(52)31(48)28(45)24(61-39)16-56-37-33(50)29(46)22(14-54-37)58-25(42)11-8-17-6-9-19(10-7-17)57-38-34(51)30(47)27(44)23(60-38)15-55-36-32(49)26(43)20(41)13-53-36/h1-11,20-24,26-39,41,43-52H,13-16H2/b11-8+/t20-,21-,22-,23-,24-,26+,27-,28-,29+,30+,31+,32-,33-,34-,35-,36+,37+,38-,39-/m1/s1	867.80050	GVPIOFYEBVTHHT-WAUBIPOJSA-N	Anthemis glycoside A		chebi:18379		cas	89354-48-3;	;kegg	C08326;	;knapsack	C00001438;	;formula	C39H49NO21
chebi:16894		chebi:11891	chebi:45736	chebi:1669		3-sulfopyruvic acid		OC(=O)C(=O)CS(O)(=O)=O	2-carboxy-2-oxoethanesulfonic acid	168.12626	3-Sulfopyruvic acid	C3H4O6S	InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)	2-oxo-3-sulfopropanoic acid	3-Sulfopyruvate	beta-sulfopyruvic acid	BUTHMSUEBYPMKJ-UHFFFAOYSA-N	SULFOPYRUVATE		chebi:38031		cas	98022-26-5;	;pdbechem	SPV;	;kegg	C05528;	;formula	C3H4O6S;	;beilstein	1775450;	;drugbank	DB02156;	;knapsack	C00000764
chebi:104343				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyridinecarboxamide		InChI=1S/C29H35N5O4/c1-20-16-34(17-23-9-5-7-13-30-23)21(2)19-38-26-15-22(32-28(35)25-10-6-8-14-31-25)11-12-24(26)29(36)33(3)18-27(20)37-4/h5-15,20-21,27H,16-19H2,1-4H3,(H,32,35)/t20-,21-,27-/m1/s1	517.620	ZBJJNPNHABUELL-LGVUCKNBSA-N	C29H35N5O4	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=N3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=N4		chebi:24995		lincs	LSM-15708;	;formula	C29H35N5O4
chebi:82703				N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide(1-)		L-gamma-glutamyl-hercynylcysteine S-oxide	SJHLSLUUWIBQNS-TYLCEOGASA-M	C17H26N5O8S	InChI=1S/C17H27N5O8S/c1-22(2,3)12(16(28)29)6-9-7-19-17(20-9)31(30)8-11(15(26)27)21-13(23)5-4-10(18)14(24)25/h7,10-12H,4-6,8,18H2,1-3H3,(H4-,19,20,21,23,24,25,26,27,28,29)/p-1/t10-,11-,12-,31?/m0/s1	460.48300	C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)S(=O)C[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O	(2S)-2-ammonio-5-{[(1R)-1-carboxylato-2-({4-[(2S)-2-carboxylato-2-(trimethylammonio)ethyl]-1H-imidazol-2-yl}sulfinyl)ethyl]amino}-5-oxopentanoate				pmid	24828577;	;formula	C17H26N5O8S;	;metacyc	CPD-15279
chebi:130678				[(1S)-7-methoxy-9-methyl-2-(4-oxanylmethyl)-1'-(2-thiazolylmethyl)-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		482.640	QXKOWBVDLONRKX-JOCHJYFZSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)CC5=NC=CS5)CC6CCOCC6)CO	InChI=1S/C26H34N4O3S/c1-28-21-11-19(32-2)3-4-20(21)24-25(28)22(14-31)30(12-18-5-8-33-9-6-18)17-26(24)15-29(16-26)13-23-27-7-10-34-23/h3-4,7,10-11,18,22,31H,5-6,8-9,12-17H2,1-2H3/t22-/m1/s1	C26H34N4O3S				lincs	LSM-42227;	;formula	C26H34N4O3S
chebi:118372				1-(1,3-benzodioxol-5-yl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]urea		C1C[C@H]([C@H](O[C@@H]1CC(=O)N2CCN(CC2)C3=CC=CC=C3)CO)NC(=O)NC4=CC5=C(C=C4)OCO5	GZDPKZCGLLNMKC-YZUZCNPQSA-N	C26H32N4O6	InChI=1S/C26H32N4O6/c31-16-24-21(28-26(33)27-18-6-9-22-23(14-18)35-17-34-22)8-7-20(36-24)15-25(32)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-6,9,14,20-21,24,31H,7-8,10-13,15-17H2,(H2,27,28,33)/t20-,21+,24+/m0/s1	496.556				lincs	LSM-29821;	;formula	C26H32N4O6
chebi:52520				zinc oxide nanorod		ZnO nanorod		chebi:36560		formula	
chebi:31315				Bucumolol hydrochloride		C17H23NO4.HCl	Bucumolol hydrochloride				cas	36556-75-9;	;kegg	D01492;	;formula	C17H23NO4.HCl
chebi:129837				(1R,2aS,8bS)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-(4-oxanylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		SNUUNLITQQJOCW-VJBWXMMDSA-N	C1COCCC1CN2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@@H]2CO)C(=O)NC5=CC(=CC=C5)Cl	InChI=1S/C24H28ClN3O3/c25-17-4-3-5-18(12-17)26-24(30)28-14-21-23(19-6-1-2-7-20(19)28)22(15-29)27(21)13-16-8-10-31-11-9-16/h1-7,12,16,21-23,29H,8-11,13-15H2,(H,26,30)/t21-,22+,23+/m1/s1	441.951	C24H28ClN3O3				lincs	LSM-41388;	;formula	C24H28ClN3O3
chebi:60365				(KDO)2-lipid IVA(6-)		CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC	C84H148N2O37P2	InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/p-6/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1	1840.01260	XAOLJGCZESYRFT-VHSKNIDJSA-H	alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA				formula	C84H148N2O37P2
chebi:126726				1-[(1R)-1-(hydroxymethyl)-7-methoxy-1'-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-(3-pyridinyl)ethanone		420.505	C24H28N4O3	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](NCC34CCN(CC4)C(=O)CC5=CN=CC=C5)CO	NZUADFBIDGBVNA-FQEVSTJZSA-N	InChI=1S/C24H28N4O3/c1-31-17-4-5-18-19(12-17)27-23-20(14-29)26-15-24(22(18)23)6-9-28(10-7-24)21(30)11-16-3-2-8-25-13-16/h2-5,8,12-13,20,26-27,29H,6-7,9-11,14-15H2,1H3/t20-/m0/s1				lincs	LSM-38289;	;formula	C24H28N4O3
chebi:67228				15,15'-dihydroxy-beta-carotene		15,15'-dihydroxy-beta-carotene	(1E,3E,5E,7E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,11,13,15,17-octaene-9,10-diol	15,15'-dihydro-15,15'-dihydroxy-beta,beta-carotene	retinal-pinacol	C40H58O2	CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(O)C(O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C	LAMXZCLZRAUDED-WDJSDFAOSA-N	InChI=1S/C40H58O2/c1-29(21-23-35-33(5)19-13-25-39(35,7)8)15-11-17-31(3)27-37(41)38(42)28-32(4)18-12-16-30(2)22-24-36-34(6)20-14-26-40(36,9)10/h11-12,15-18,21-24,27-28,37-38,41-42H,13-14,19-20,25-26H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,29-15+,30-16+,31-27+,32-28+	570.88730				reaxys	2031188;	;formula	C40H58O2;	;metacyc	CPD-14387
chebi:79142				oscr#20		12-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]dodecanoic acid	C[C@@H]1O[C@@H](OCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O	InChI=1S/C18H34O6/c1-14-15(19)13-16(20)18(24-14)23-12-10-8-6-4-2-3-5-7-9-11-17(21)22/h14-16,18-20H,2-13H2,1H3,(H,21,22)/t14-,15+,16+,18+/m0/s1	12-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]lauric acid	HTPFVTWQRWJPNG-BVIKNXMNSA-N	346.45900	C18H34O6	12-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-dodecanoic acid		chebi:25384		cas	1355682-13-1;	;smid	oscr%2320;	;pmid	22239548;	;formula	C18H34O6;	;reaxys	22233416
chebi:114790				N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-(2-hydroxyethyl)benzamide		InChI=1S/C21H21FN2O4/c1-2-28-18-7-8-19-15(12-18)11-16(20(26)23-19)13-24(9-10-25)21(27)14-3-5-17(22)6-4-14/h3-8,11-12,25H,2,9-10,13H2,1H3,(H,23,26)	384.402	OHOYVLMIQYGWPT-UHFFFAOYSA-N	C21H21FN2O4	CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCO)C(=O)C3=CC=C(C=C3)F				lincs	LSM-26252;	;formula	C21H21FN2O4
chebi:63716				tenofovir hydrate		O.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(O)=O	305.22760	InChI=1S/C9H14N5O4P.H2O/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);1H2/t6-;/m1./s1	tenofovir.H2O	tenofovir	PINIEAOMWQJGBW-FYZOBXCZSA-N	tenofovir monohydrate	C9H16N5O5P	({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid--water (1/1)				cas	206184-49-8;	;kegg	D06074;	;formula	C9H16N5O5P
chebi:4709				doxazosin mesylate		VJECBOKJABCYMF-UHFFFAOYSA-N	[H+].CS([O-])(=O)=O.COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1	2-[4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine methanesulfonate	InChI=1S/C23H25N5O5.CH4O3S/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;1-5(2,3)4/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);1H3,(H,2,3,4)	C23H25N5O5.CH4SO3	1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(1,4-benzodioxan-2-ylcarbonyl)piperazine monomethanesulfonate	547.58196				cas	77883-43-3;	;drugbank	DB00590;	;kegg	D00608;	;formula	C23H25N5O5.CH4SO3
chebi:64070				2-(3-methoxybenzyl)-5-[5-(2-thienyl)-2-thienyl]-1,3,4-oxadiazole		C18H14N2O2S2	COc1ccc(Cc2nnc(o2)-c2ccc(s2)-c2cccs2)cc1	SAMAHTOJCQGHIU-UHFFFAOYSA-N	HTS11125	2-(2,2'-bithiophen-5-yl)-5-(4-methoxybenzyl)-1,3,4-oxadiazole	InChI=1S/C18H14N2O2S2/c1-21-13-6-4-12(5-7-13)11-17-19-20-18(22-17)16-9-8-15(24-16)14-3-2-10-23-14/h2-10H,11H2,1H3	354.44600	2-[(3-methoxyphenyl)methyl]-5-[5-(thiophen-2-yl)thiophen-2-yl]-1,3,4-oxadiazole	ZINC01035273	Maybridge4_001897				pmid	21277283;	;formula	C18H14N2O2S2
chebi:26250				prenol phosphate		prenol phosphates		chebi:37841		
chebi:97660				LSM-9039		InChI=1S/C29H33N3O4/c1-20-16-32(21(2)18-33)29(35)26-11-7-6-10-25(26)24-9-5-4-8-23(24)19-36-27(20)17-31(3)28(34)22-12-14-30-15-13-22/h4-15,20-21,27,33H,16-19H2,1-3H3/t20-,21-,27-/m0/s1	487.591	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=CC=NC=C4)[C@@H](C)CO	VHVNEVJWYRMESY-IZVMNLJQSA-N	C29H33N3O4		chebi:25529		lincs	LSM-9039;	;formula	C29H33N3O4
chebi:74043				2-[(3S)-3-amino-3-carboxypropyl]-L-histidine		C10H16N4O4	InChI=1S/C10H16N4O4/c11-6(9(15)16)1-2-8-13-4-5(14-8)3-7(12)10(17)18/h4,6-7H,1-3,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6-,7-/m0/s1	N[C@@H](CCc1ncc(C[C@H](N)C(O)=O)[nH]1)C(O)=O	CJCSNWWKPUXVRD-BQBZGAKWSA-N	2-[(3S)-3-amino-3-carboxypropyl]-L-histidine	256.25840		chebi:17144		formula	C10H16N4O4
chebi:119208				LSM-30657		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4C)C5=CC=CC=C5N2C)[C@H](C)CO	IXIIOBNDFUZJEW-NDDXJGTKSA-N	589.747	C33H39N3O5S	InChI=1S/C33H39N3O5S/c1-22-12-6-11-17-30(22)42(39,40)34(4)19-29-23(2)18-36(24(3)20-37)33(38)32-31(26-14-8-7-13-25(26)21-41-29)27-15-9-10-16-28(27)35(32)5/h6-17,23-24,29,37H,18-21H2,1-5H3/t23-,24-,29-/m1/s1		chebi:46867		lincs	LSM-30657;	;formula	C33H39N3O5S
chebi:27480		chebi:25983	chebi:8088	chebi:613592		phenylacetylglycine		Phenaceturic acid	UTYVDVLMYQPLQB-UHFFFAOYSA-N	193.19920	Phenacetylglycine	Phenylacetylglycine	N-Phenylacetylglycine	InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)	N-Phenacetylglycine	OC(=O)CNC(=O)Cc1ccccc1	N-(phenylacetyl)glycine	C10H11NO3		chebi:16180	chebi:29347	chebi:25384		pmid	15764292	22935565	21167146	19961175	22770225;	;kegg	C05598;	;hmdb	HMDB00821;	;formula	C10H11NO3;	;cas	500-98-1;	;reaxys	1107116;	;metacyc	CPD-11715
chebi:104995				4-methoxy-6-[5-(2-nitrophenyl)-1,2-dihydropyrazol-3-ylidene]-1-cyclohexa-2,4-dienone		COC1=CC(=C2C=C(NN2)C3=CC=CC=C3[N+](=O)[O-])C(=O)C=C1	C16H13N3O4	311.293	InChI=1S/C16H13N3O4/c1-23-10-6-7-16(20)12(8-10)14-9-13(17-18-14)11-4-2-3-5-15(11)19(21)22/h2-9,17-18H,1H3	ITWYPLWQYZRBTI-UHFFFAOYSA-N				lincs	LSM-16358;	;formula	C16H13N3O4
chebi:38858				propaphos		PWYIUEFFPNVCMW-UHFFFAOYSA-N	304.34320	4-Methylthiophenyl dipropyl phosphate	InChI=1S/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3	CCCOP(=O)(OCCC)Oc1ccc(SC)cc1	C13H21O4PS	4-(methylsulfanyl)phenyl dipropyl phosphate				cas	7292-16-2;	;beilstein	2990614;	;kegg	C19013;	;formula	C13H21O4PS
chebi:38397				perfluorononanoic acid		OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)	Perfluornonansaeure	perfluorononan-1-oic acid	464.07590	perfluoro-n-nonanoic acid	Heptadekafluornonansaeure	Heptadecafluornonansaeure	2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid	C9HF17O2	PFNA	heptadecafluorononanoic acid	UZUFPBIDKMEQEQ-UHFFFAOYSA-N	perfluorononanoic acid		chebi:35551		wikipedia	Perfluorononanoic_acid;	;cas	375-95-1;	;gmelin	317302;	;formula	C9HF17O2;	;beilstein	1897287;	;pmid	24246240	17093205	23601780	24295853;	;reaxys	1897287
chebi:90826				(5S)-hydroperoxy-18-hydroxy-EPE(1-)		(5S)-hydroperoxy-18-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate	(5S)-hydroperoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-eicosapentaenoate	C20H29O5	349.442	(5S)-hydroperoxy-18-hydroxy-(6E,8Z,11Z,14Z,16E)-eicosapentaenoate	C(CC)(/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])OO)O	JIOJPWROWDJRKM-PJNQMQIHSA-M	(5S,6E,8Z,11Z,14Z,16E)-5-hydroperoxy-18-hydroxyicosapentaenoate	InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/p-1/b4-3-,9-7-,10-8-,14-11+,15-12+/t18?,19-/m1/s1	(5S,6E,8Z,11Z,14Z,16E)-5-hydroperoxy-18-hydroxyicosa-6,8,11,14,16-pentaenoate		chebi:64012	chebi:62937	chebi:57560	chebi:131871		pmid	17114001;	;formula	C20H29O5
chebi:34680				dipentyl phthalate		IPKKHRVROFYTEK-UHFFFAOYSA-N	dipentyl benzene-1,2-dicarboxylate	CCCCCOC(=O)c1ccccc1C(=O)OCCCCC	Phthalic acid dipentyl ester	di-n-Amyl phthalate	1,2-Benzenedicarboxylic acid dipentyl ester	Di-n-pentyl phthalate	Diamyl phthalate	DPNP	DPP	C18H26O4	306.39660	Phthalic acid diamyl ester	InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3	Amyl phthalate		chebi:35484		beilstein	1987323;	;kegg	C14300;	;formula	C18H26O4;	;cas	131-18-0;	;reaxys	1987323;	;pmid	19840837	23696197	24116085	21177253
chebi:122811				2,2,2-trifluoro-N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C20H30F3N3O5S	InChI=1S/C20H30F3N3O5S/c1-13-9-25(3)14(2)11-31-17-8-15(24-32(28,29)12-20(21,22)23)6-7-16(17)19(27)26(4)10-18(13)30-5/h6-8,13-14,18,24H,9-12H2,1-5H3/t13-,14-,18+/m0/s1	481.531	PLIZPBUQBLYJFD-SUNYJGFJSA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-34254;	;formula	C20H30F3N3O5S
chebi:14216				erythrulose 1-phosphate		C4H9O7P	OCC(O)C(=O)COP(O)(O)=O	200.08382	erythrulose 1-phosphate	TZCZUVPSFJZERP-UHFFFAOYSA-N	InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)	erythrulose 1-(dihydrogen phosphate)	3,4-dihydroxy-2-oxobutyl dihydrogen phosphate				kegg	C03394;	;formula	C4H9O7P
chebi:100959				LSM-12332		InChI=1S/C25H31F3N2O5S/c1-17-12-30(18(2)14-31)24(32)22-11-7-6-10-21(22)20-9-5-4-8-19(20)15-35-23(17)13-29(3)36(33,34)16-25(26,27)28/h4-11,17-18,23,31H,12-16H2,1-3H3/t17-,18+,23-/m0/s1	528.586	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)CC(F)(F)F)[C@H](C)CO	YLVWKLWKMUPGPR-IXFSTUDKSA-N	C25H31F3N2O5S				lincs	LSM-12332;	;formula	C25H31F3N2O5S
chebi:119120				4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide		C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@@H]3C=C[C@@H]([C@@H](O3)CO)NS(=O)(=O)C4=CC=C(C=C4)F	InChI=1S/C24H28FN3O5S/c25-18-6-9-21(10-7-18)34(31,32)26-22-11-8-20(33-23(22)17-29)16-24(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-11,20,22-23,26,29H,12-17H2/t20-,22-,23-/m0/s1	RXWWLGBTGKBRLQ-PMVMPFDFSA-N	489.562	C24H28FN3O5S				lincs	LSM-30569;	;formula	C24H28FN3O5S
chebi:103869				2-(4-bromophenyl)-1-(4-ethoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium		CCOC1=CC=C(C=C1)N2C3=[N+](CCCCC3)C=C2C4=CC=C(C=C4)Br	C22H24BrN2O	YFYTWDJVYRDONY-UHFFFAOYSA-N	InChI=1S/C22H24BrN2O/c1-2-26-20-13-11-19(12-14-20)25-21(17-7-9-18(23)10-8-17)16-24-15-5-3-4-6-22(24)25/h7-14,16H,2-6,15H2,1H3/q+1	412.343				lincs	LSM-15222;	;formula	C22H24BrN2O
chebi:24865				iodotyrosine				chebi:24862		formula	
chebi:113404				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		509.621	InChI=1S/C23H35N5O6S/c1-17-12-28(18(2)15-29)23(30)10-7-11-27-13-19(24-25-27)16-34-21(17)14-26(3)35(31,32)22-9-6-5-8-20(22)33-4/h5-6,8-9,13,17-18,21,29H,7,10-12,14-16H2,1-4H3/t17-,18+,21+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)N=N2)[C@H](C)CO	C23H35N5O6S	WYMIJPVEWZCEGL-WAOWUJCRSA-N		chebi:24995		lincs	LSM-24814;	;formula	C23H35N5O6S
chebi:103908				8-methoxy-2-methyl-N-(2-methylphenyl)-4-quinolinamine		LYANQLBZUJALFT-UHFFFAOYSA-N	CC1=CC=CC=C1NC2=CC(=NC3=C2C=CC=C3OC)C	278.349	C18H18N2O	InChI=1S/C18H18N2O/c1-12-7-4-5-9-15(12)20-16-11-13(2)19-18-14(16)8-6-10-17(18)21-3/h4-11H,1-3H3,(H,19,20)				lincs	LSM-15261;	;formula	C18H18N2O
chebi:72802				18-HEPE		C20H30O3	(+-)-18-hydroxy-5Z,8Z,11Z,14Z,16E-eicosapentaenoic acid	(+-)-18-HEPE	318.451	InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+	LRWYBGFSVUBWMO-UXNZXXPISA-N	(5Z,8Z,11Z,14Z,16E)-18-hydroxyicosa-5,8,11,14,16-pentaenoic acid	C(CC)(/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O		chebi:72799		reaxys	14339377;	;formula	C20H30O3;	;lipid_maps_instance	LMFA03070033
chebi:80639				2-n-Propyl-2-pentenoic acid		2-Ene-VPA	ZKNJEOBYOLUGKJ-FNORWQNLSA-N	CCC\\C(=C/CC)C(O)=O	C8H14O2	InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)/b7-5+	2-En-valproic acid	142.19560		chebi:62499		cas	60218-41-9;	;kegg	C16653;	;formula	C8H14O2
chebi:116411				[4-[5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-triazolo[4,5-d]pyrimidinyl]-1-piperazinyl]-(2-furanyl)methanone		C24H26ClN7O2	XHFIJGWAJPCDKS-UHFFFAOYSA-N	CC(C)(C)C1=NC2=C(C(=N1)N3CCN(CC3)C(=O)C4=CC=CO4)N=NN2CC5=CC=CC=C5Cl	479.963	InChI=1S/C24H26ClN7O2/c1-24(2,3)23-26-20(30-10-12-31(13-11-30)22(33)18-9-6-14-34-18)19-21(27-23)32(29-28-19)15-16-7-4-5-8-17(16)25/h4-9,14H,10-13,15H2,1-3H3				lincs	LSM-27865;	;formula	C24H26ClN7O2
chebi:66581				lissoclibadin 3		COc1c(OC)c2Sc3c(CCN(C)C)c(SC)c(OC)c(OC)c3Sc2c(CCN(C)C)c1SC	Lissoclinotoxin E	InChI=1S/C26H38N2O4S4/c1-27(2)13-11-15-21(33-9)17(29-5)19(31-7)25-23(15)35-26-20(32-8)18(30-6)22(34-10)16(24(26)36-25)12-14-28(3)4/h11-14H2,1-10H3	DDNBLGHDDGIIFX-UHFFFAOYSA-N	2,2'-[3,4,8,9-tetramethoxy-2,7-bis(methylsulfanyl)thianthrene-1,6-diyl]bis(N,N-dimethylethanamine)	C26H38N2O4S4	570.85100	3,4,8,9-tetramethoxy-N1,N1,N6,N6-tetramethyl-2,7-bis(methylthio)-1,6-thianthrenediethanamine		chebi:35618	chebi:35683		pmid	17268087;	;formula	C26H38N2O4S4;	;reaxys	9528972
chebi:32616				azepane		99.17416	C1CCCNCC1	hexahydro-1H-azepine	azepane	hexamethylenimine	C6H13N	hexamethyleneimine	hexahydroazepine	ZSIQJIWKELUFRJ-UHFFFAOYSA-N	InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2	azacycloheptane				wikipedia	Azepane;	;beilstein	1084;	;formula	C6H13N;	;gmelin	130604;	;cas	111-49-9;	;pmid	24689521;	;reaxys	1084
chebi:73346				trans-coumaryl acetate		trans-coumaryl acetate	192.21120	C11H12O3	UUEPXFWSBUIUAZ-NSCUHMNNSA-N	CC(=O)OC\\C=C\\c1ccc(O)cc1	(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl acetate	InChI=1S/C11H12O3/c1-9(12)14-8-2-3-10-4-6-11(13)7-5-10/h2-7,13H,8H2,1H3/b3-2+	trans-p-hydroxycinnamyl acetate		chebi:47622		metacyc	CPD-12215;	;kegg	C20465;	;pmid	18987218;	;formula	C11H12O3;	;reaxys	9479644
chebi:80063				Patellamide A		InChI=1S/C35H50N8O6S2/c1-10-17(7)25-32-36-20(12-48-32)28(44)39-23(15(3)4)34-37-22(14-50-34)30(46)42-26(18(8)11-2)33-43-27(19(9)49-33)31(47)40-24(16(5)6)35-38-21(13-51-35)29(45)41-25/h13-20,23-27H,10-12H2,1-9H3,(H,39,44)(H,40,47)(H,41,45)(H,42,46)/t17-,18-,19+,20-,23+,24+,25-,26-,27-/m0/s1	CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)c2csc(n2)[C@H](NC(=O)[C@@H]2COC1=N2)C(C)C)[C@@H](C)CC)C(C)C	742.95200	ZGJIVWQOEHQWLW-SWTUTNCKSA-N	C35H50N8O6S2		chebi:23449		cas	81120-73-2;	;kegg	C15734;	;knapsack	C00028807;	;formula	C35H50N8O6S2
chebi:121976				N-cyano-N'-(2-fluorophenyl)carbamimidothioic acid [2-(tert-butylamino)-2-oxoethyl] ester		VFFBPTSOJOREGU-UHFFFAOYSA-N	InChI=1S/C14H17FN4OS/c1-14(2,3)19-12(20)8-21-13(17-9-16)18-11-7-5-4-6-10(11)15/h4-7H,8H2,1-3H3,(H,17,18)(H,19,20)	CC(C)(C)NC(=O)CSC(=NC1=CC=CC=C1F)NC#N	C14H17FN4OS	308.376				lincs	LSM-33419;	;formula	C14H17FN4OS
chebi:101543				N-cyclobutyl-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]acetamide		391.462	InChI=1S/C20H29N3O5/c1-27-15-7-5-14(6-8-15)22-20(26)23-17-10-9-16(28-18(17)12-24)11-19(25)21-13-3-2-4-13/h5-8,13,16-18,24H,2-4,9-12H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17+,18-/m1/s1	OPNJNCHASNUPJL-FGTMMUONSA-N	C20H29N3O5	COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NC3CCC3				lincs	LSM-12906;	;formula	C20H29N3O5
chebi:2596				alliin		XUHLIQGRKRUKPH-DYEAUMGKSA-N	C6H11NO3S	[S@@](C[C@@H](C(O)=O)N)(CC=C)=O	(S)-3-(Allylsulphinyl)-L-alanine	177.223	3-[(S)-prop-2-ene-1-sulfinyl]-L-alanine	InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1	(S)-S-Allyl-L-cysteine sulfoxide	Alliin	S-Allyl-L-cystein-S-oxide	S-allyl-L-cysteine sulfoxide	(+)-L-Alliin	3-(Allylsulfinyl)alanine		chebi:83925		wikipedia	Alliin;	;cas	556-27-4;	;kegg	C08265;	;hmdb	HMDB33592;	;formula	C6H11NO3S;	;agr	IND601136412	IND601322842;	;metacyc	CPD-9269;	;pmid	19262997	25577881	25620969	26345717	19949059	26374695	16999975	23158347	20015835	22606693	21391887	26638713	24657412	18034739	19271323	20091890	26934847	17702402	18172887	24453416	25372692	17262437;	;knapsack	C00001336;	;reaxys	6767615
chebi:8098				Phenylgalactoside		NEZJDVYDSZTRFS-YBXAARCKSA-N	InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10+,11-,12-/m1/s1	C12H16O6	256.252	Phenylgalactoside	OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O				kegg	C02578;	;formula	C12H16O6
chebi:59529				omocianine		C28H30N2O12S4	2-{4-methyl-7-[5-sulfo-1-(2-sulfoethyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-1-(2-sulfoethyl)-3H-indolium-5-sulfonate	DVLPLZZIPHZCHO-UHFFFAOYSA-N	714.80400	omocianine	InChI=1S/C28H30N2O12S4/c1-20(4-2-6-23-16-21-18-25(45(37,38)39)8-10-27(21)29(23)12-14-43(31,32)33)5-3-7-24-17-22-19-26(46(40,41)42)9-11-28(22)30(24)13-15-44(34,35)36/h2-11,18-19H,12-17H2,1H3,(H3-,31,32,33,34,35,36,37,38,39,40,41,42)	[H]C(=CC([H])=C1Cc2cc(ccc2N1CCS(O)(=O)=O)S(O)(=O)=O)C(C)=C([H])C=C([H])C1=[N+](CCS(O)(=O)=O)c2ccc(cc2C1)S([O-])(=O)=O				cas	154082-13-0;	;pdb	2JB5;	;pmid	18241888;	;formula	C28H30N2O12S4
chebi:107223				3-[[[3-(4-methoxyphenyl)phenyl]-oxomethyl]amino]benzoic acid		COC1=CC=C(C=C1)C2=CC(=CC=C2)C(=O)NC3=CC=CC(=C3)C(=O)O	C21H17NO4	InChI=1S/C21H17NO4/c1-26-19-10-8-14(9-11-19)15-4-2-5-16(12-15)20(23)22-18-7-3-6-17(13-18)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)	ROHSXYKNRZDETL-UHFFFAOYSA-N	347.365		chebi:22702		lincs	LSM-18577;	;formula	C21H17NO4
chebi:79819				9-Fluoro-11beta-hydroxy-16alpha-methylpregn-4-ene-3,20-dione		C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(C)=O	FCBHFLRFWJSOTB-GAYBOGBZSA-N	InChI=1S/C22H31FO3/c1-12-9-17-16-6-5-14-10-15(25)7-8-21(14,4)22(16,23)18(26)11-20(17,3)19(12)13(2)24/h10,12,16-19,26H,5-9,11H2,1-4H3/t12-,16+,17+,18+,19-,20+,21+,22+/m1/s1	362.47810	C22H31FO3				kegg	C15317;	;formula	C22H31FO3
chebi:39745		chebi:39739	chebi:29137		dihydrogenphosphate		H2PO4(-)	[H]OP([O-])(=O)O[H]	dihydrogentetraoxophosphate(1-)	H2O4P	dihydrogenphosphate	[PO2(OH)2](-)	dihydroxidodioxidophosphate(1-)	dihydrogentetraoxophosphate(V)	96.98724	InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1	NBIIXXVUZAFLBC-UHFFFAOYSA-M	DIHYDROGENPHOSPHATE ION	dihydrogen(tetraoxidophosphate)(1-)		chebi:35780		drugbank	DB02831;	;pdbechem	2HP;	;gmelin	1999;	;formula	H2O4P	96.98724
chebi:33633				tetrahedro-tetraaluminium		Al4	[Td-(13)-Delta(4)-closo]tetraaluminium	BNMYONCUJKMNBX-UHFFFAOYSA-N	107.92615	InChI=1S/4Al	[Al]12[Al]3[Al]1[Al]23	tetrahedro-tetraaluminium		chebi:33632		gmelin	1889;	;formula	Al4
chebi:67161				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-Glcp6S		C18H32O18S	AJDOVPQNMANPHL-OLAZETNGSA-N	568.50100	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-D-Glc6S	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-6-O-sulfo-D-glucopyranose	Fucalpha1-2-Galbeta1-4[6OSO3]Glc	InChI=1S/C18H32O18S/c1-4-7(20)9(22)13(26)17(32-4)36-15-10(23)8(21)5(2-19)34-18(15)35-14-6(3-31-37(28,29)30)33-16(27)12(25)11(14)24/h4-27H,2-3H2,1H3,(H,28,29,30)/t4-,5+,6+,7+,8-,9+,10-,11+,12+,13-,14+,15+,16?,17-,18-/m0/s1	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-6-O-sulfo-D-glucopyranose		chebi:37909		pmid	19443021;	;formula	C18H32O18S
chebi:72965				N-tetracosanoylsphingosine		N-lignoceroylsphingosine	N-(tetracosanoyl)ceramide	Ceramide (d18:1/24:0)	N-tetracosanoylsphing-4-enine	ZJVVOYPTFQEGPH-AUTSUKAISA-N	650.11330	Cer(d18:1/24:0)	N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosanamide	N-(tetracosanoyl)-sphing-4-enine	C42H83NO3	C24 Cer	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCCCCC	InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,40-41,44-45H,3-34,36,38-39H2,1-2H3,(H,43,46)/b37-35+/t40-,41+/m0/s1	N-(tetracosanoyl)sphing-4-enine		chebi:52639		pmid	22677645;	;hmdb	HMDB04956;	;reaxys	1730385;	;formula	C42H83NO3;	;lipid_maps_instance	LMSP02010012
chebi:106306				N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		CCCC#CC1=CC2=C(N=C1)O[C@@H]([C@H](CN(C2=O)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	NKXMQWDASBSVNS-DCLXLUIPSA-N	463.570	C27H33N3O4	InChI=1S/C27H33N3O4/c1-5-6-8-11-21-14-23-25(28-15-21)34-24(19(2)16-30(27(23)33)20(3)18-31)17-29(4)26(32)22-12-9-7-10-13-22/h7,9-10,12-15,19-20,24,31H,5-6,16-18H2,1-4H3/t19-,20+,24+/m0/s1		chebi:22702		lincs	LSM-17666;	;formula	C27H33N3O4
chebi:100978				3-chloro-N-[(2S,3R)-4-[(3-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-10-6-8-19(24)12-21)22(32-4)14-25(3)33(28,29)20-9-5-7-18(23)11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17-,22-/m1/s1	C22H30Cl2N2O6S2	WFGAJOALFFTPKS-DRSNIGMVSA-N	553.522	C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@@H](CN(C)S(=O)(=O)C2=CC(=CC=C2)Cl)OC		chebi:35358		lincs	LSM-12351;	;formula	C22H30Cl2N2O6S2
chebi:51752				ynamide		[*]C#CC(=O)N([*])[*]	C3NOR3	ynamides	66.03820		chebi:73474	chebi:51750		formula	C3NOR3
chebi:90296				triacylglycerol 44:0		C(C(OC(*)=O)COC(=O)*)OC(=O)*	TAG(44:0)	TG(44:0)	triacylglycerol(44:0)	751.2139	C47H90O6		chebi:17855		formula	C47H90O6
chebi:130151				(1R,2aR,8bR)-2-acetyl-1-(hydroxymethyl)-N-(2-methoxyphenyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		QJDNWBNBGNMAFV-CMKODMSKSA-N	InChI=1S/C21H23N3O4/c1-13(26)24-17-11-23(21(27)22-15-8-4-6-10-19(15)28-2)16-9-5-3-7-14(16)20(17)18(24)12-25/h3-10,17-18,20,25H,11-12H2,1-2H3,(H,22,27)/t17-,18-,20+/m0/s1	C21H23N3O4	381.426	CC(=O)N1[C@H]2CN(C3=CC=CC=C3[C@H]2[C@@H]1CO)C(=O)NC4=CC=CC=C4OC				lincs	LSM-41701;	;formula	C21H23N3O4
chebi:86345				magnesium dichloride hexahydrate		203.30300	MgCl2.6H2O	DHRRIBDTHFBPNG-UHFFFAOYSA-L	Magnesium chloride hydrate	Cl2H12MgO6	magnesium chloride hexahydrate	Magnesium chloride	O.O.O.O.O.O.[Mg++].[Cl-].[Cl-]	InChI=1S/2ClH.Mg.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2	Chlorure de magnesium hydrate	CCRIS 3494	magnesium dichloride--water (1/6)				cas	7791-18-6;	;kegg	D04834;	;pmid	25148974	25430969	24831644;	;formula	Cl2H12MgO6;	;reaxys	11343754
chebi:75075				2,3-bis-O-phytanyl-sn-glycero-3-phospho-L-serine		C46H94NO8P	saturated archaetidylserine	REWAKYJADCBFMU-BMCGWPBGSA-N	820.21420	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(O)(=O)OC[C@H](N)C(O)=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	InChI=1S/C46H94NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h36-45H,11-35,47H2,1-10H3,(H,48,49)(H,50,51)/t38-,39-,40-,41-,42-,43-,44+,45+/m1/s1	O-{[(2S)-2,3-bis{[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy](hydroxy)phosphoryl}-L-serine		chebi:64611		pmid	12562787;	;formula	C46H94NO8P;	;metacyc	CPD-15257
chebi:20717				6-deoxotyphasterol		6-Deoxotyphasterol	6-deoxotyphasterol	C28H50O3	434.69480	(3alpha,5alpha,22R,23R,24S)-ergostane-3,22,23-triol	InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20+,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1	[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CC[C@@H](O)C2	WPHVOXMMNSLJSF-DAWJDVIISA-N	(22R,23R,24S)-5alpha-ergostane-3alpha,22,23-triol		chebi:36835		beilstein	7382071;	;kegg	C15801;	;knapsack	C00007278;	;pmid	17138693	15896368;	;formula	C28H50O3
chebi:34161		chebi:83028		15alpha-hydroxytestosterone		KYGUQDTWUBBBSD-MJVYMRHDSA-N	C19H28O3	InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)16(22)10-15(21)17(13)19/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16+,17-,18+,19-/m1/s1	304.42380	15alpha,17beta-dihydroxyandrost-4-en-3-one	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1[C@@H](O)C[C@@H]2O		chebi:47909		cas	2226-70-2;	;kegg	C14649;	;reaxys	2419711;	;formula	C19H28O3	304.42380;	;pmid	9419269
chebi:133705				ethyl 4-hydroxybenzoate sulfate(1-)		ethyl paraben sulfate(1-)	InChI=1S/C9H10O6S/c1-2-14-9(10)7-3-5-8(6-4-7)15-16(11,12)13/h3-6H,2H2,1H3,(H,11,12,13)/p-1	4-(ethoxycarbonyl)phenyl sulfate	245.231	ethylparaben sulfate(1-)	LJXYMXIWXRFOHR-UHFFFAOYSA-M	ethyl para-hydroxybenzoate sulfate(1-)	O(C(C=1C=CC(=CC1)OS([O-])(=O)=O)=O)CC	ethyl p-hydroxybenzoate sulfate(1-)	C9H9O6S		chebi:58958		formula	C9H9O6S
chebi:112120				N-[(4S,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		CVHVMLMNHJNHLJ-IZVMNLJQSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	C29H39N3O4	InChI=1S/C29H39N3O4/c1-20-16-32(17-23-10-11-23)21(2)19-36-26-13-12-24(30-28(33)14-22-8-6-5-7-9-22)15-25(26)29(34)31(3)18-27(20)35-4/h5-9,12-13,15,20-21,23,27H,10-11,14,16-19H2,1-4H3,(H,30,33)/t20-,21-,27-/m0/s1	493.639		chebi:24995		lincs	LSM-23532;	;formula	C29H39N3O4
chebi:95885				(2S)-2-[(4R,5R)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C26H37N3O5S/c1-19-15-29(20(2)18-30)35(31,32)26-7-6-22(23-5-4-10-27-14-23)13-24(26)34-25(19)17-28(3)16-21-8-11-33-12-9-21/h4-7,10,13-14,19-21,25,30H,8-9,11-12,15-18H2,1-3H3/t19-,20+,25+/m1/s1	IXCMNLOSFSWDKI-RNHFSVANSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	C26H37N3O5S	503.656		chebi:35618		lincs	LSM-7264;	;formula	C26H37N3O5S
chebi:63993				13,14-dihydro-15-oxolipoxin A4		13,14-dihydro-15-keto-Lipoxin A4	dhk-LXA4	13,14-dihydro-15-keto-LXA4	C20H32O5	352.46510	(5S,6R,7E,9E,11Z)-5,6-dihydroxy-15-oxoicosa-7,9,11-trienoic acid	FPRPRBFSKMFXRV-JWVNNVTNSA-N	CCCCCC(=O)CC\\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O	InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,10,14,18-19,22-23H,2-3,8-9,11-13,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,14-10+/t18-,19+/m1/s1	15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid		chebi:15904	chebi:73155	chebi:23899	chebi:24654	chebi:59644		formula	C20H32O5;	;lipid_maps_instance	LMFA03040008
chebi:51705				octacarboxylic acid		octacarboxylic acids		chebi:33575		
chebi:119721				N-[[(4S,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-(1-piperidinyl)propanamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)C(=O)CCN3CCCCC3)[C@@H](C)CO	C23H36BrN3O5S	InChI=1S/C23H36BrN3O5S/c1-17-14-27(18(2)16-28)33(30,31)22-8-7-19(24)13-20(22)32-21(17)15-25(3)23(29)9-12-26-10-5-4-6-11-26/h7-8,13,17-18,21,28H,4-6,9-12,14-16H2,1-3H3/t17-,18-,21-/m0/s1	546.520	QFNUSQGYMOISEO-WFXMLNOXSA-N				lincs	LSM-31165;	;formula	C23H36BrN3O5S
chebi:93140				N-(2,3-dihydro-1H-inden-5-yl)-2-[(5-fluoro-4-oxo-3-phenyl-2-quinazolinyl)thio]acetamide		445.511	C1CC2=C(C1)C=C(C=C2)NC(=O)CSC3=NC4=C(C(=CC=C4)F)C(=O)N3C5=CC=CC=C5	InChI=1S/C25H20FN3O2S/c26-20-10-5-11-21-23(20)24(31)29(19-8-2-1-3-9-19)25(28-21)32-15-22(30)27-18-13-12-16-6-4-7-17(16)14-18/h1-3,5,8-14H,4,6-7,15H2,(H,27,30)	C25H20FN3O2S	QOLRMNYRLYWJNF-UHFFFAOYSA-N				lincs	LSM-3451;	;formula	C25H20FN3O2S
chebi:103459				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	InChI=1S/C34H45N5O5/c1-24-20-39(25(2)23-40)34(42)30-19-29(37-33(41)28-12-16-36-17-13-28)8-9-31(30)44-26(3)7-5-6-18-43-32(24)22-38(4)21-27-10-14-35-15-11-27/h8-17,19,24-26,32,40H,5-7,18,20-23H2,1-4H3,(H,37,41)/t24-,25+,26-,32+/m1/s1	C34H45N5O5	ZCWFLIQXFDCFQH-IXTDCBFRSA-N	603.753		chebi:24995		lincs	LSM-14803;	;formula	C34H45N5O5
chebi:99881				LSM-11260		C17H19N3O4S	InChI=1S/C17H19N3O4S/c1-24-17(23)15-10(9-21)12-7-19-11(3-2-4-14(19)22)16(15)20(12)8-13-18-5-6-25-13/h2-6,10,12,15-16,21H,7-9H2,1H3/t10-,12-,15+,16+/m1/s1	AQWQARACBBXMKO-RPCMGYBJSA-N	COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=O)C=CC=C3[C@@H]1N2CC4=NC=CS4)CO	361.417		chebi:33575		lincs	LSM-11260;	;formula	C17H19N3O4S
chebi:132799				5-methylquinoxaline		C12=C(N=CC=N1)C=CC=C2C	5-methylquinoxaline	8-methyl-1,4-naphthyridine	8-methylquinoxaline	C9H8N2	5-methyl-1,4-naphthyridine	144.174	InChI=1S/C9H8N2/c1-7-3-2-4-8-9(7)11-6-5-10-8/h2-6H,1H3	CQLOYHZZZCWHSG-UHFFFAOYSA-N				cas	13708-12-8;	;pmid	16406213;	;formula	C9H8N2;	;reaxys	114473
chebi:93511				N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide		IRRZNGIKUYWLLJ-UHFFFAOYSA-N	InChI=1S/C16H16N2O3S/c1-11-4-2-3-5-14(11)18-22(20,21)13-7-8-15-12(10-13)6-9-16(19)17-15/h2-5,7-8,10,18H,6,9H2,1H3,(H,17,19)	CC1=CC=CC=C1NS(=O)(=O)C2=CC3=C(C=C2)NC(=O)CC3	C16H16N2O3S	316.377				lincs	LSM-3934;	;formula	C16H16N2O3S
chebi:26438				pyrimidine nucleoside monophosphate		pyrimidine nucleoside monophosphates		chebi:17188		
chebi:115198				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		483.561	InChI=1S/C25H33N5O5/c1-6-23(31)30-13-16(2)22(34-5)14-29(4)25(33)19-11-18(7-8-21(19)35-15-17(30)3)28-24(32)20-12-26-9-10-27-20/h7-12,16-17,22H,6,13-15H2,1-5H3,(H,28,32)/t16-,17+,22+/m1/s1	CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C	C25H33N5O5	FXOJDLIATDATEB-JLHGSKIFSA-N		chebi:24995		lincs	LSM-26657;	;formula	C25H33N5O5
chebi:119795				N-[2-(1H-benzimidazol-2-yl)ethyl]-3,5-dinitrobenzamide		XHFWWPFWSUJCDP-UHFFFAOYSA-N	InChI=1S/C16H13N5O5/c22-16(10-7-11(20(23)24)9-12(8-10)21(25)26)17-6-5-15-18-13-3-1-2-4-14(13)19-15/h1-4,7-9H,5-6H2,(H,17,22)(H,18,19)	355.306	C16H13N5O5	C1=CC=C2C(=C1)NC(=N2)CCNC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]				lincs	LSM-31239;	;formula	C16H13N5O5
chebi:118624				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide		390.477	CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3	InChI=1S/C20H30N4O4/c1-23-8-10-24(11-9-23)20(27)13-16-5-6-17(18(14-25)28-16)22-19(26)12-15-4-2-3-7-21-15/h2-4,7,16-18,25H,5-6,8-14H2,1H3,(H,22,26)/t16-,17+,18+/m1/s1	C20H30N4O4	HBUPPCLFCIMQJL-SQNIBIBYSA-N				lincs	LSM-30073;	;formula	C20H30N4O4
chebi:78188				1-(alk-1-enyl)-2-acyl-glycero-3-phosphocholine		C[N+](C)(C)CCOP([O-])(=O)OCC(COC=C[*])OC([*])=O	C11H20NO7PR2	1-alkenyl-2-acyl-glycero-3-phosphocholine		chebi:36313		formula	C11H20NO7PR2
chebi:59327				4,6-dideoxy-4-(2-methoxypropionamido)-3-C,2-O-dimethyl-L-mannopyranosyl-(1->3)-L-fucopyranose		6-deoxy-3-O-[4,6-dideoxy-4-(2-methoxypropanamido)-3-C-methyl-2-O-methyl-L-mannopyranosyl]-D-galactopyranose	COC(C)C(=O)N[C@H]1[C@H](C)OC(O[C@H]2[C@@H](O)[C@@H](C)OC(O)[C@@H]2O)[C@H](OC)[C@]1(C)O	InChI=1S/C18H33NO10/c1-7-10(20)12(11(21)16(23)27-7)29-17-14(26-6)18(4,24)13(8(2)28-17)19-15(22)9(3)25-5/h7-14,16-17,20-21,23-24H,1-6H3,(H,19,22)/t7-,8+,9?,10+,11-,12+,13+,14+,16?,17?,18-/m1/s1	4,6-dideoxy-4-(2-methoxypropanamido)-3-C-methyl-2-O-methyl-L-mannopyranosyl-(1->3)-6-deoxy-D-galactopyranose	C18H33NO10	WXRMULXJDGUOQT-OTBWFBDLSA-N	KanNAcyl(1->3)-L-Fucp	N-(2-methoxypropionyl)kansosaminyl-(1->3)-L-fucopyranose	423.45530				pmid	2411286;	;formula	C18H33NO10
chebi:58455				L-2-aminohexanoic acid zwitterion		InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1	L-norleucine zwitterion	131.17290	LRQKBLKVPFOOQJ-YFKPBYRVSA-N	CCCC[C@H]([NH3+])C([O-])=O	(2S)-2-ammoniohexanoate	C6H13NO2		chebi:59869		formula	C6H13NO2
chebi:99582				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(3-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]-4-methylbenzenesulfonamide		457.548	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCN3C=C(N=N3)C4=CN=CC=C4	InChI=1S/C22H27N5O4S/c1-16-4-7-19(8-5-16)32(29,30)25-20-9-6-18(31-22(20)15-28)10-12-27-14-21(24-26-27)17-3-2-11-23-13-17/h2-5,7-8,11,13-14,18,20,22,25,28H,6,9-10,12,15H2,1H3/t18-,20+,22+/m0/s1	AGCDJJGGWAFKHW-CZTZKLFOSA-N	C22H27N5O4S				lincs	LSM-10961;	;formula	C22H27N5O4S
chebi:43485				\{4-[(carboxymethoxy)carbonyl]-3,3-dioxido-1-oxonaphtho[1,2-d]-1,2-thiazol-2(1H)-yl\}acetic acid		IXLBOIRSEDMRPI-UHFFFAOYSA-N	{4-[(carboxymethoxy)carbonyl]-3,3-dioxido-1-oxonaphtho[1,2-d]isothiazol-2(1H)-yl}acetic acid	393.32588	{4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID	InChI=1S/C16H11NO9S/c18-11(19)6-17-15(22)13-9-4-2-1-3-8(9)5-10(14(13)27(17,24)25)16(23)26-7-12(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21)	[H]OC(=O)C([H])([H])OC(=O)c1c([H])c2c([H])c([H])c([H])c([H])c2c2C(=O)N(C([H])([H])C(=O)O[H])S(=O)(=O)c12	C16H11NO9S		chebi:35692	chebi:90852		pdbechem	ITA;	;formula	C16H11NO9S
chebi:68156				(+)-(8R,8'R)-4-hydroxy-5-methoxy-1',2',3',4',5',6'-hexanor-2,7'-cyclolignan-7'-one		220.26430	C13H16O3	InChI=1S/C13H16O3/c1-7-4-9-5-12(16-3)11(14)6-10(9)13(15)8(7)2/h5-8,14H,4H2,1-3H3/t7-,8-/m1/s1	(2R,3R)-7-hydroxy-6-methoxy-2,3-dimethyl-3,4-dihydronaphthalen-1(2H)-one	COc1cc2C[C@@H](C)[C@@H](C)C(=O)c2cc1O	QRXKBYPNTKDXIG-HTQZYQBOSA-N		chebi:25235		reaxys	21646969;	;formula	C13H16O3;	;pmid	21627109
chebi:58537		chebi:85464		cob(II)yrinic acid a,c diamide(4-)		CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co--]345)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O	IADMSJRJSGLGJI-OKJGWHJPSA-H	C45H56CoN6O12	InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-6/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1	931.89450	cob(II)yrinate a,c diamide		chebi:59140		metacyc	CPD-689;	;formula	931.89450	C45H56CoN6O12
chebi:6003				Isodomedin		C22H32O6	392.487	CC(=O)O[C@H]1C[C@H](O)[C@@]2(C)[C@@H]3CC[C@@H]4[C@@H](O)[C@@]3([C@H](O)C[C@@H]2C1(C)C)C(=O)C4=C	DHKJGTMHEVCMKJ-NWWLGSBGSA-N	Isodomedin	InChI=1S/C22H32O6/c1-10-12-6-7-13-21(5)14(8-16(25)22(13,18(10)26)19(12)27)20(3,4)17(9-15(21)24)28-11(2)23/h12-17,19,24-25,27H,1,6-9H2,2-5H3/t12-,13-,14+,15-,16+,17-,19+,21-,22-/m0/s1				cas	39388-61-9;	;kegg	C09115;	;knapsack	C00003442;	;formula	C22H32O6
chebi:101239				2-[(1S,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		InChI=1S/C26H33N3O6/c1-29(2)14-25(32)28-17-8-9-22-19(10-17)20-11-18(34-23(15-30)26(20)35-22)12-24(31)27-13-16-6-4-5-7-21(16)33-3/h4-10,18,20,23,26,30H,11-15H2,1-3H3,(H,27,31)(H,28,32)/t18-,20-,23-,26+/m0/s1	C26H33N3O6	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=C4OC	483.558	YCZDHCVCWSKGTE-AHNRGXKQSA-N		chebi:22475		lincs	LSM-12607;	;formula	C26H33N3O6
chebi:88274				aranotin		Antibiotic A 21101-III	aranotinum	Ariotin	L 53185	462.499	S1S[C@@]23N(C(=O)[C@]14N(C2=O)[C@]5(C(C4)=COC=C[C@@H]5OC(=O)C)[H])[C@]6(C(C3)=COC=C[C@@H]6O)[H]	aranotine	HXWOWBFXYUFFKS-PSJNWGMYSA-N	(5S,5aS,7aR,13S,13aS,15aR)-13-hydroxy-7,15-dioxo-5,5a,13,13a-tetrahydro-7H,8H,15H,16H-7a,15a-epidithiobisoxepino[3',4':4,5]pyrrolo[1,2-a:1',2'-d]pyrazin-5-yl acetate	InChI=1S/C20H18N2O7S2/c1-10(23)29-14-3-5-28-9-12-7-20-17(25)21-15-11(8-27-4-2-13(15)24)6-19(21,30-31-20)18(26)22(20)16(12)14/h2-5,8-9,13-16,24H,6-7H2,1H3/t13-,14-,15-,16-,19+,20+/m0/s1	C20H18N2O7S2	aranotina	aranotin	Lilly 53185		chebi:35681	chebi:35489	chebi:77727	chebi:47622		cas	19885-51-9;	;kegg	D02974;	;formula	C20H18N2O7S2;	;beilstein	3042102;	;pmid	20809554	4645598	4721259	4645597	4637543	4698552	5682450	5735362;	;knapsack	C00025534;	;reaxys	5421449
chebi:62005				5-carbamoylmethyluridine		5-uridinacetamide	2-(2,4-dioxo-1-beta-D-ribofuranosyl-1,2,3,4-tetrahydro-pyrimidin-5-yl)-acetamide	2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide	ZYEWPVTXYBLWRT-VPCXQMTMSA-N	301.25270	InChI=1S/C11H15N3O7/c12-6(16)1-4-2-14(11(20)13-9(4)19)10-8(18)7(17)5(3-15)21-10/h2,5,7-8,10,15,17-18H,1,3H2,(H2,12,16)(H,13,19,20)/t5-,7-,8-,10-/m1/s1	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H]1O)n1cc(CC(N)=O)c(=O)[nH]c1=O	C11H15N3O7	5-(2-amino-2-oxoethyl)uridine	5-Cbmu		chebi:27242		cas	29569-30-0;	;reaxys	963802;	;formula	C11H15N3O7;	;pmid	3634774	10616723	3888974
chebi:7790				orphenadrine citrate		N,N-dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)ethylamine citrate	orphenadrine dihydrogen citrate	X-Otag	MMMNTDFSPSQXJP-UHFFFAOYSA-N	InChI=1S/C18H23NO.C6H8O7/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-12,18H,13-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)	Banflex	(+-)-N,N-dimethyl-2-((o-methyl-alpha-phenylbenzyl)oxy)ethylamine citrate	Norflex	N,N-dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanamine 2-hydroxypropane-1,2,3-tricarboxylate	461.50480	C24H31NO8	OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)CCOC(c1ccccc1)c1ccccc1C	Flexon				cas	4682-36-4;	;drugbank	DB01173;	;kegg	D00774;	;reaxys	4097848;	;formula	C24H31NO8
chebi:109571				N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]thio]acetamide		450.536	InChI=1S/C22H18N4O3S2/c1-14-4-7-16(8-5-14)26-21(19-3-2-10-30-19)24-25-22(26)31-12-20(27)23-15-6-9-17-18(11-15)29-13-28-17/h2-11H,12-13H2,1H3,(H,23,27)	C22H18N4O3S2	CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC4=C(C=C3)OCO4)C5=CC=CS5	QBTGMKJIHVEGEW-UHFFFAOYSA-N				lincs	LSM-20999;	;formula	C22H18N4O3S2
chebi:68967				vanilloloside		COc1cc(CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C14H20O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-4,10-19H,5-6H2,1H3/t10-,11-,12+,13-,14-/m1/s1	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol	C14H20O8	316.30380	SIMPNXWTAVEOTO-RKQHYHRCSA-N				pmid	22032697;	;formula	C14H20O8
chebi:95329				2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]thio]-N-[(5-nitro-2-thiophenyl)methylideneamino]acetamide		C16H13ClN6O3S2	HSXDVXSIMYPYTJ-UHFFFAOYSA-N	CN1C(=NN=C1SCC(=O)NN=CC2=CC=C(S2)[N+](=O)[O-])C3=CC=C(C=C3)Cl	InChI=1S/C16H13ClN6O3S2/c1-22-15(10-2-4-11(17)5-3-10)20-21-16(22)27-9-13(24)19-18-8-12-6-7-14(28-12)23(25)26/h2-8H,9H2,1H3,(H,19,24)	436.899				lincs	LSM-6693;	;formula	C16H13ClN6O3S2
chebi:118721				N-[(2S,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		C1C[C@H]([C@H](O[C@@H]1CC(=O)N2CCC3=CC=CC=C3C2)CO)NC(=O)C4CCOCC4	JLSMJUFCCBIUFG-PWRODBHTSA-N	416.511	InChI=1S/C23H32N2O5/c26-15-21-20(24-23(28)17-8-11-29-12-9-17)6-5-19(30-21)13-22(27)25-10-7-16-3-1-2-4-18(16)14-25/h1-4,17,19-21,26H,5-15H2,(H,24,28)/t19-,20+,21+/m0/s1	C23H32N2O5				lincs	LSM-30170;	;formula	C23H32N2O5
chebi:104723				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3	581.791	C28H43N3O6S2	ANVCKVJMNHXGBG-OYSWMMLKSA-N	InChI=1S/C28H43N3O6S2/c1-20-17-31(21(2)19-32)28(33)24-16-23(29(4)5)12-13-25(24)37-22(3)10-7-8-14-36-26(20)18-30(6)39(34,35)27-11-9-15-38-27/h9,11-13,15-16,20-22,26,32H,7-8,10,14,17-19H2,1-6H3/t20-,21-,22-,26+/m0/s1		chebi:24995		lincs	LSM-16086;	;formula	C28H43N3O6S2
chebi:67945				virgatic acid		3beta-hydroxy-1-oxoolean-12-en-28-oic acid	C30H46O4	InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-27(5)18(19(30)17-25)8-9-21-28(27,6)11-10-20-26(3,4)22(31)16-23(32)29(20,21)7/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21-,22-,27+,28+,29-,30-/m0/s1	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC(=O)[C@]43C)[C@@H]2C1)C(O)=O	IZWBODJDDBCDFA-DXEZAUPJSA-N	470.68380		chebi:35868	chebi:36130		pmid	12150795	21309591;	;formula	C30H46O4;	;reaxys	7359063
chebi:50879				tin disulfide nanotube		SnS2 nanotube	S2Sn		chebi:50886		formula	S2Sn
chebi:72905				cardiolipin 74:7(2-)		CL 74:7	C13H16O17P2R4		chebi:62237		pmid	18373617	18454555	16449763	18703489;	;formula	C13H16O17P2R4
chebi:18336		chebi:11945	chebi:21963	chebi:7690		4-(phosphonooxy)-L-threonine		N[C@@H]([C@H](O)COP(O)(O)=O)C(O)=O	C4H10NO7P	O-Phospho-4-hydroxy-L-threonine	215.09850	4-(Phosphonooxy)-threonine	O-phospho-4-hydroxy-L-threonine	4-(phosphonooxy)-L-threonine	4-(Phosphonooxy)-L-threonine	InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/t2-,3+/m1/s1	FKHAKIJOKDGEII-GBXIJSLDSA-N				pdbechem	4TP;	;kegg	C06055;	;formula	C4H10NO7P
chebi:104383				N-[(5S,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C24H37N3O5/c1-16-13-26(3)17(2)15-32-21-12-19(25-23(28)18-8-10-31-11-9-18)6-7-20(21)24(29)27(4)14-22(16)30-5/h6-7,12,16-18,22H,8-11,13-15H2,1-5H3,(H,25,28)/t16-,17-,22-/m1/s1	C24H37N3O5	TVGROYRLGTWDMS-DRSNIGMVSA-N	447.569		chebi:24995		lincs	LSM-15747;	;formula	C24H37N3O5
chebi:62262				isomultiflorenol		(3S,4aR,6bS,8aR,12aR,12bS,14bS)-4,4,6b,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-ol	(3beta,13alpha,14beta)-13-methyl-26-norolean-8-en-3-ol	InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28+,29+,30-/m0/s1	[H][C@@]12CCC3=C(CC[C@@]4(C)[C@]5([H])CC(C)(C)CC[C@]5(C)CC[C@]34C)[C@@]1(C)CC[C@H](O)C2(C)C	MCSMMGJCXCBSKD-XCHVDQMNSA-N	C30H50O	isomultiflorenol	426.71740		chebi:35681		pmid	11733028	11315754	10691620	20610397;	;formula	C30H50O;	;cas	24462-48-4;	;patent	JP2002209576;	;reaxys	2482007;	;metacyc	CPD-13050
chebi:79887				D-Homo-17a-oxaandrosta-4,6-diene-3,17-dione		C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2	300.39210	C19H24O3	WBVXIQWOMMQAAX-DZBHQSCQSA-N	InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h3-4,11,14-16H,5-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1				kegg	C15386;	;formula	C19H24O3
chebi:57932				D-methionine zwitterion		C5H11NO2S	(2R)-2-azaniumyl-4-(methylsulfanyl)butanoate	CSCC[C@@H]([NH3+])C([O-])=O	149.21100	FFEARJCKVFRZRR-SCSAIBSYSA-N	D-methionine	(2R)-2-ammonio-4-(methylsulfanyl)butanoate	InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1		chebi:64558		metacyc	CPD-218;	;formula	C5H11NO2S
chebi:125879				(6R,7S,8R)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		447.527	IPPKAUYPGZFFKS-LSQMVHIFSA-N	COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCC5	C26H29N3O4	InChI=1S/C26H29N3O4/c1-33-21-12-10-20(11-13-21)27-26(32)28-14-22-25(23(16-30)29(22)24(31)15-28)19-8-6-18(7-9-19)17-4-2-3-5-17/h4,6-13,22-23,25,30H,2-3,5,14-16H2,1H3,(H,27,32)/t22-,23-,25-/m0/s1				lincs	LSM-37446;	;formula	C26H29N3O4
chebi:104700				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CNC	UGHRLCJQQBYBPV-GQNXPXPTSA-N	InChI=1S/C28H40N4O5/c1-19-17-32(20(2)18-33)28(35)24-15-23(31-27(34)22-10-12-30-13-11-22)8-9-25(24)37-21(3)7-5-6-14-36-26(19)16-29-4/h8-13,15,19-21,26,29,33H,5-7,14,16-18H2,1-4H3,(H,31,34)/t19-,20+,21+,26+/m0/s1	C28H40N4O5	512.642		chebi:24995		lincs	LSM-16063;	;formula	C28H40N4O5
chebi:114343				3-(5-methyl-2-furanyl)-5-[1-(2-naphthalenylsulfonyl)-3-piperidinyl]-1,2,4-oxadiazole		ZACUERGVYHWNNU-UHFFFAOYSA-N	CC1=CC=C(O1)C2=NOC(=N2)C3CCCN(C3)S(=O)(=O)C4=CC5=CC=CC=C5C=C4	C22H21N3O4S	423.487	InChI=1S/C22H21N3O4S/c1-15-8-11-20(28-15)21-23-22(29-24-21)18-7-4-12-25(14-18)30(26,27)19-10-9-16-5-2-3-6-17(16)13-19/h2-3,5-6,8-11,13,18H,4,7,12,14H2,1H3				lincs	LSM-25803;	;formula	C22H21N3O4S
chebi:105065				3-[[2-[4-(4-chlorophenyl)sulfonyl-1-piperazinyl]-2-oxoethyl]thio]-6-methyl-2H-1,2,4-triazin-5-one		C16H18ClN5O4S2	CC1=NNC(=NC1=O)SCC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)Cl	InChI=1S/C16H18ClN5O4S2/c1-11-15(24)18-16(20-19-11)27-10-14(23)21-6-8-22(9-7-21)28(25,26)13-4-2-12(17)3-5-13/h2-5H,6-10H2,1H3,(H,18,20,24)	INXLTEBJWFQKPN-UHFFFAOYSA-N	443.931		chebi:35358		lincs	LSM-16428;	;formula	C16H18ClN5O4S2
chebi:32360				arachidate		eicosoate	n-eicosanoate	311.52250	CH3-[CH2]18-COO(-1)	arachidinate	CCCCCCCCCCCCCCCCCCCC([O-])=O	CH3-[CH2]18-COO(-)	C20H39O2	eicosanoate	VKOBVWXKNCXXDE-UHFFFAOYSA-M	InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/p-1	(20:0)	icosanoate	arachidate		chebi:78126	chebi:57560		metacyc	ARACHIDIC_ACID;	;gmelin	346191;	;formula	C20H39O2;	;pmid	17279692
chebi:48610				1,8-dimethylnaphthalene		156.22368	1,8-dimethylnaphthalene	XAABPYINPXYOLM-UHFFFAOYSA-N	1,8-DMN	InChI=1S/C12H12/c1-9-5-3-7-11-8-4-6-10(2)12(9)11/h3-8H,1-2H3	Cc1cccc2cccc(C)c12	C12H12				beilstein	2039841;	;patent	EP1852409;	;kegg	C14703;	;formula	C12H12;	;cas	569-41-5
chebi:119215				LSM-30664		UOSMRAYIPQIEAB-BXOOBUKZSA-N	InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-38-29(21)18-31(3)39(35,36)25-15-13-24(37-4)14-16-25/h5-16,21-22,29,33H,17-20H2,1-4H3/t21-,22+,29+/m1/s1	C30H36N2O6S	552.684	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO		chebi:35358		lincs	LSM-30664;	;formula	C30H36N2O6S
chebi:116506				4-[[4-(ethylamino)-6-(methylthio)-1,3,5-triazin-2-yl]oxy]benzoic acid ethyl ester		InChI=1S/C15H18N4O3S/c1-4-16-13-17-14(19-15(18-13)23-3)22-11-8-6-10(7-9-11)12(20)21-5-2/h6-9H,4-5H2,1-3H3,(H,16,17,18,19)	334.395	DUOGQOGECKWZKB-UHFFFAOYSA-N	C15H18N4O3S	CCNC1=NC(=NC(=N1)SC)OC2=CC=C(C=C2)C(=O)OCC		chebi:35618		lincs	LSM-27961;	;formula	C15H18N4O3S
chebi:69499		chebi:3069		Bergenin		C14H16O9	(2R,3S,4S,4aR,10bS)-3,4,8,10-Tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one	[H][C@]12OC(=O)c3cc(O)c(OC)c(O)c3[C@]1([H])O[C@H](CO)[C@@H](O)[C@@H]2O	Cuscutin	328.27140	InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1	Bergenin	YWJXCIXBAKGUKZ-HJJNZUOJSA-N		chebi:27115		cas	477-90-7;	;kegg	C09919	D01040;	;knapsack	C00002981;	;formula	C14H16O9;	;pmid	21939182
chebi:71285				organophosphonate(2-)		O3PR	organophosphonate	[O-]P([O-])([*])=O	organophosphonate dianion	organic phosphonate				formula	O3PR
chebi:35068				beta-Eucaine		ZYHGIAPHLSTGMX-UHFFFAOYSA-N	247.333	beta-Eucaine	CC1CC(CC(C)(C)N1)OC(=O)c1ccccc1	C15H21NO2	InChI=1S/C15H21NO2/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12/h4-8,11,13,16H,9-10H2,1-3H3		chebi:36054		cas	500-34-5;	;kegg	C14167;	;formula	C15H21NO2
chebi:103823				4-[(4R,5R)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		537.648	PEEJAUXHJGOSQX-GGJMMHKRSA-N	InChI=1S/C29H32FN3O4S/c1-20-16-33(21(2)19-34)38(35,36)29-12-11-25(24-9-7-22(15-31)8-10-24)14-27(29)37-28(20)18-32(3)17-23-5-4-6-26(30)13-23/h4-14,20-21,28,34H,16-19H2,1-3H3/t20-,21+,28+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC(=CC=C4)F)[C@@H](C)CO	C29H32FN3O4S				lincs	LSM-15167;	;formula	C29H32FN3O4S
chebi:102728				LSM-14074		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)C5=CC=CC=C5N2C)[C@H](C)CO	C30H37N5O5S	InChI=1S/C30H37N5O5S/c1-20-14-35(21(2)17-36)30(37)29-28(24-12-8-9-13-25(24)34(29)5)23-11-7-6-10-22(23)18-40-26(20)15-33(4)41(38,39)27-16-32(3)19-31-27/h6-13,16,19-21,26,36H,14-15,17-18H2,1-5H3/t20-,21-,26-/m1/s1	NRKUZRFIJSCRHL-IPVFLDMMSA-N	579.713		chebi:46867		lincs	LSM-14074;	;formula	C30H37N5O5S
chebi:71564				alpha-Neup5Ac-(2->3)-alpha-D-GalpNAc		alpha-Neu5Ac-(2->3)-alpha-D-GalNAc	N-acetyl-alpha-neuraminyl-(2->3)-N-acetyl-alpha-D-galactosamine	InChI=1S/C19H32N2O14/c1-6(24)20-11-8(26)3-19(18(31)32,34-15(11)13(28)9(27)4-22)35-16-12(21-7(2)25)17(30)33-10(5-23)14(16)29/h8-17,22-23,26-30H,3-5H2,1-2H3,(H,20,24)(H,21,25)(H,31,32)/t8-,9+,10+,11+,12+,13+,14-,15+,16+,17-,19-/m0/s1	C19H32N2O14	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	Neu5Acalpha2-3GalNAcalpha	512.46240	VTLBCLWKEJHOEE-NAFGUXDZSA-N	Neu5Aca2-3GalNAca	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	2-acetamido-3-O-{5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl}-2-deoxy-alpha-D-galactopyranose				pmid	19443021	25568069;	;formula	C19H32N2O14
chebi:62739				4,4'-diapophytofluene		406.68620	4,4'-diapophytofluene	4,4'-diapophytofluenes	InChI=1S/C30H46/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13,15-18,21,23-24H,11-12,14,19-20,22H2,1-8H3	C30H46	XJMTWNXFNQAKGS-UHFFFAOYSA-N	[H]C(=CC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)C=C([H])C=C(C)CCC=C(C)C	2,6,10,15,19,23-hexamethyltetracosa-2,6,8,10,12,14,18,22-octaene				formula	C30H46
chebi:131120				3-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		CN(C)C(=O)C1=CC=CC(=C1)C2=CC3=C(C=C2)N[C@H]([C@H]4[C@@H]3N(CC4)C(=O)COC)CO	GITVRLFUNGOERH-HARLFGEKSA-N	InChI=1S/C24H29N3O4/c1-26(2)24(30)17-6-4-5-15(11-17)16-7-8-20-19(12-16)23-18(21(13-28)25-20)9-10-27(23)22(29)14-31-3/h4-8,11-12,18,21,23,25,28H,9-10,13-14H2,1-3H3/t18-,21-,23-/m0/s1	C24H29N3O4	423.506				lincs	LSM-42668;	;formula	C24H29N3O4
chebi:85360				L-dihydroanticapsin		YMLXTGCTHGQQKS-TXXZRHAASA-N	N[C@@H](C[C@@H]1CC[C@@H](O)[C@@H]2O[C@H]12)C(O)=O	3-[(1R,2S,5R,6S )-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]-L-alanine	201.21970	C9H15NO4	InChI=1S/C9H15NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-8,11H,1-3,10H2,(H,12,13)/t4-,5-,6+,7+,8-/m0/s1		chebi:35681	chebi:83822	chebi:32955		pmid	23317005;	;metacyc	CPD-17531;	;formula	C9H15NO4;	;reaxys	27406393
chebi:26114				phytanoyl-CoAs		phytanoyl-CoAs		chebi:17984		
chebi:128388				(1S,2aR,8bR)-1-(hydroxymethyl)-N-propan-2-yl-2-(2-pyridinylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		InChI=1S/C21H26N4O2/c1-14(2)23-21(27)25-12-18-20(16-8-3-4-9-17(16)25)19(13-26)24(18)11-15-7-5-6-10-22-15/h3-10,14,18-20,26H,11-13H2,1-2H3,(H,23,27)/t18-,19+,20+/m0/s1	366.458	C21H26N4O2	CC(C)NC(=O)N1C[C@H]2[C@H]([C@H](N2CC3=CC=CC=N3)CO)C4=CC=CC=C41	VLZSOFFJGXHIAQ-XUVXKRRUSA-N				lincs	LSM-39943;	;formula	C21H26N4O2
chebi:109098				2-(5-chloro-2-pyridinyl)-3-(4-ethoxyanilino)-3H-isoindol-1-one		InChI=1S/C21H18ClN3O2/c1-2-27-16-10-8-15(9-11-16)24-20-17-5-3-4-6-18(17)21(26)25(20)19-12-7-14(22)13-23-19/h3-13,20,24H,2H2,1H3	CCOC1=CC=C(C=C1)NC2C3=CC=CC=C3C(=O)N2C4=NC=C(C=C4)Cl	C21H18ClN3O2	OKOFZZBMDCWCAX-UHFFFAOYSA-N	379.840				lincs	LSM-20496;	;formula	C21H18ClN3O2
chebi:93502				1-[5-[3-(dimethylamino)phenyl]-2-thiazolyl]-4-piperidinecarboxamide		InChI=1S/C17H22N4OS/c1-20(2)14-5-3-4-13(10-14)15-11-19-17(23-15)21-8-6-12(7-9-21)16(18)22/h3-5,10-12H,6-9H2,1-2H3,(H2,18,22)	330.450	C17H22N4OS	CN(C)C1=CC=CC(=C1)C2=CN=C(S2)N3CCC(CC3)C(=O)N	QSIYOOLBRHGSSD-UHFFFAOYSA-N		chebi:48592		lincs	LSM-3924;	;formula	C17H22N4OS
chebi:92432				2-(4-chloro-2-methylphenoxy)-N'-(2-pyrrolylidenemethyl)acetohydrazide		FAKODFVCNKJXRV-UHFFFAOYSA-N	CC1=C(C=CC(=C1)Cl)OCC(=O)NNC=C2C=CC=N2	InChI=1S/C14H14ClN3O2/c1-10-7-11(15)4-5-13(10)20-9-14(19)18-17-8-12-3-2-6-16-12/h2-8,17H,9H2,1H3,(H,18,19)	C14H14ClN3O2	291.733		chebi:35618		lincs	LSM-2537;	;formula	C14H14ClN3O2
chebi:130068				(6S,7R,8R)-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C26H27FN2O3	CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC(=CC=C4)F	InChI=1S/C26H27FN2O3/c1-17(2)5-3-6-18-9-11-19(12-10-18)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)20-7-4-8-21(27)13-20/h4,7-13,17,22-23,25,30H,5,14-16H2,1-2H3/t22-,23+,25-/m1/s1	434.504	VMZNVRZPRJWEKA-GIFXNVAJSA-N				lincs	LSM-41619;	;formula	C26H27FN2O3
chebi:94458				3,4,5-trimethoxybenzoic acid [2-(dimethylamino)-2-phenylbutyl] ester		C22H29NO5	387.470	LORDFXWUHHSAQU-UHFFFAOYSA-N	CCC(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)N(C)C	InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3		chebi:27115		lincs	LSM-5182;	;formula	C22H29NO5
chebi:65556				callipeltin A		[H][C@]1(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@H](O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@H](C)CC(C)C)[C@@H](C)[C@@H](C)C(N)=O)[C@@H](C)OC(=O)[C@H](C)N(C)C(=O)[C@]([H])(NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(N)=N)NC1=O)[C@H](OC)c1ccc(O)cc1)[C@@H](C)O	InChI=1S/C68H116N18O20/c1-30(2)28-32(5)51(90)35(8)56(94)77-36(9)57(95)78-42(18-16-26-75-67(71)72)52(91)53(92)63(101)81-47(33(6)34(7)55(70)93)60(98)83-49-39(12)106-66(104)37(10)85(13)65(103)50(54(105-15)40-20-22-41(88)23-21-40)84-59(97)45(24-25-46(69)89)86(14)64(102)44(29-31(3)4)80-58(96)43(19-17-27-76-68(73)74)79-61(99)48(38(11)87)82-62(49)100/h20-23,30-39,42-45,47-54,87-88,90-92H,16-19,24-29H2,1-15H3,(H2,69,89)(H2,70,93)(H,77,94)(H,78,95)(H,79,99)(H,80,96)(H,81,101)(H,82,100)(H,83,98)(H,84,97)(H4,71,72,75)(H4,73,74,76)/t32-,33+,34-,35-,36-,37+,38-,39-,42+,43-,44+,45+,47+,48+,49+,50-,51-,52-,53-,54-/m1/s1	1505.75720	(3S,4R)-N(1)-[(3S,6R,9S,12S,15R,18S,21S,22R)-9-(3-amino-3-oxopropyl)-15-(3-carbamimidamidopropyl)-18-[(1R)-1-hydroxyethyl]-6-[(R)-(4-hydroxyphenyl)(methoxy)methyl]-3,4,10,22-tetramethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-N(2)-[(2R,3R,4S)-7-carbamimidamido-2,3-dihydroxy-4-({N-[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]-D-alanyl}amino)heptanoyl]-3,4-dimethyl-L-glutamamide	C68H116N18O20	UDTRUOCOOZKCCT-QVVVRIHHSA-N		chebi:35213	chebi:25000	chebi:25676		pmid	11112442;	;formula	C68H116N18O20
chebi:75435				isovitexin 2''-O-arabinoside		OC[C@H]1O[C@H]([C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)c1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1	(1S)-1,5-anhydro-2-O-alpha-L-arabinopyranosyl-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol	564.49210	ACRIYYKEWCXQOS-XAYOXWHSSA-N	C26H28O14	InChI=1S/C26H28O14/c27-7-16-20(33)22(35)25(40-26-23(36)19(32)13(31)8-37-26)24(39-16)18-12(30)6-15-17(21(18)34)11(29)5-14(38-15)9-1-3-10(28)4-2-9/h1-6,13,16,19-20,22-28,30-36H,7-8H2/t13-,16+,19-,20+,22-,23+,24-,25+,26-/m0/s1				kegg	C16491;	;knapsack	C00014039;	;formula	C26H28O14
chebi:72356				phosphatidylethanolamine 48:0		C7H12NO8PR2	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	269.14580	phosphatidylethanolamine(48:0)	PE(48:0)	PE 48:0		chebi:64612		formula	C7H12NO8PR2
chebi:85270				1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol(1-)		1,2-dihexadecanoyl-sn-glycero-3-phospho-glycerol	1,2-dipalmitoyl-sn-glycero-3-phosphoglycerol(1-)	(2R)-2,3-bis(hexadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate	InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)/p-1/t35?,36-/m1/s1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC	C38H74O10P	BIABMEZBCHDPBV-BEBVUIBBSA-M	721.96250		chebi:60523		formula	C38H74O10P
chebi:124766				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-thiophenesulfonamide		GHNPBIHGNBSEKQ-MHPIHPPYSA-N	InChI=1S/C28H32F3N3O5S2/c1-18-14-34(19(2)17-35)27(36)23-13-22(32-41(37,38)26-5-4-12-40-26)10-11-24(23)39-25(18)16-33(3)15-20-6-8-21(9-7-20)28(29,30)31/h4-13,18-19,25,32,35H,14-17H2,1-3H3/t18-,19-,25-/m0/s1	C28H32F3N3O5S2	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CS3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	611.699		chebi:35358		lincs	LSM-36208;	;formula	C28H32F3N3O5S2
chebi:9119				serpentine		WYTGDNHDOZPMIW-VBNZEHGJSA-N	[H][C@]12C[n+]3ccc4c([n-]c5ccccc45)c3C[C@]1([H])C(=CO[C@H]2C)C(=O)OC	348.39518	methyl (19alpha)-19-methyl-3,4,5,6,16,17-hexadehydrooxayohimban-4-ium-1-ide-16-carboxylate	Serpentine	C21H20N2O3	methyl (19alpha)-19-methyl-3,4,5,6,16,17-hexadehydro-18-oxayohimban-4-ium-1-ide-16-carboxylate	(19alpha)-3,4,5,6,16,17-hexadehydro-16-(methoxycarbonyl)-19-methyloxayohimbanium	Serpentine (alkaloid)	InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16+/m0/s1	(4S,4aR,14aS)-4-methyl-1-[(methyloxy)carbonyl]-4a,5,14,14a-tetrahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizin-6-ium-13-ide		chebi:33308		beilstein	5421116;	;cas	18786-24-8;	;kegg	C09241;	;knapsack	C00001769;	;formula	C21H20N2O3
chebi:46024		chebi:46022	chebi:39145		trichostatin A		C[C@@H](C(=O)c1ccc(cc1)N(C)C)\\C=C(C)\\C=C\\C(=O)NO	InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1	TRICHOSTATIN A	C17H22N2O3	(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide	302.36826	TSA	RTKIYFITIVXBLE-QEQCGCAPSA-N	(2E,4E,6R)-7-(4-(dimethylamino)phenyl)-N-hydroxy-4,6-dimethyl-7-oxo-2,4-heptadienamide		chebi:24650		beilstein	5291761;	;cas	58880-19-6;	;pdbechem	TSN;	;formula	302.36826	C17H22N2O3
chebi:58951				short-chain fatty acid anion		a short-chain fatty acid	CO2R	[O-]C([*])=O	short-chain fatty acid anions		chebi:28868		formula	CO2R
chebi:66873				C4-dicarboxylic acid		C4-dicarboxylic acids		chebi:35692		formula	
chebi:37604				cis-octadec-9-ene		(Z)-9-octadecene	C18H36	HSNQNPCNYIJJHT-ZCXUNETKSA-N	InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/b18-17-	CCCCCCCC\\C=C/CCCCCCCC	252.47844	(9Z)-octadec-9-ene	cis-9-octadecene		chebi:37605		cas	1779-13-1;	;beilstein	1721559;	;formula	C18H36
chebi:78332				Src Inhibitor-1		DMWVGXGXHPOEPT-UHFFFAOYSA-N	InChI=1S/C22H19N3O3/c1-26-20-12-18-19(13-21(20)27-2)23-14-24-22(18)25-15-8-10-17(11-9-15)28-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,23,24,25)	4-(4'-phenoxyanilino)-6,7-dimethoxyquinazoline	6,7-dimethoxy-N-(4-phenoxyphenyl)-4-quinazolinamine	373.40460	Src-l1	SKI-1	Src kinase inhibitor I	(4'-oxyphenyl-phenylamino)-6,7-dimethoxyquinazoline	6,7-dimethoxy-N-(4-phenoxyphenyl)quinazolin-4-amine	COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC	C22H19N3O3		chebi:35618	chebi:46774		lincs	LSM-3112;	;pmid	17850214;	;formula	C22H19N3O3;	;reaxys	8790191
chebi:41531				methyl L-cysteinate		mecysteine	C4H9NO2S	methyl L-cysteinate	cysteine methyl ester	MCYHPZGUONZRGO-VKHMYHEASA-N	mecisteina	methyl (R)-cysteinate	135.18500	O-METHYLCYSTEINE	mecysteinum	COC(=O)[C@@H](N)CS	InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1		chebi:29256	chebi:61894		pdbechem	CMT;	;kegg	D08164;	;formula	C4H9NO2S;	;cas	2485-62-3;	;reaxys	1721306;	;pmid	16027914
chebi:35751				fatty ether		fatty ethers		chebi:25698		
chebi:68623				UDP-N-acetyl-alpha-D-mannosamine(2-)		605.33780	LFTYTUAZOPRMMI-ZYQOOJPVSA-L	thymidine 5'-[3-(2-acetamido-2-deoxy-alpha-D-mannopyranosyl) diphosphate]	UDP-N-acetyl-alpha-D-mannosamine	InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10+,11-,12-,13-,14-,15-,16-/m1/s1	CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	C17H25N3O17P2		chebi:57715		metacyc	UDP-MANNAC;	;formula	C17H25N3O17P2;	;pmid	15210128
chebi:108142				3-chloro-5-(2-furanyl)-N-propan-2-yl-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinecarboxamide		C15H12ClF3N4O2	CC(C)NC(=O)C1=NN2C(=CC(=NC2=C1Cl)C3=CC=CO3)C(F)(F)F	QKXKUIAPPYXYNS-UHFFFAOYSA-N	372.730	InChI=1S/C15H12ClF3N4O2/c1-7(2)20-14(24)12-11(16)13-21-8(9-4-3-5-25-9)6-10(15(17,18)19)23(13)22-12/h3-7H,1-2H3,(H,20,24)				lincs	LSM-19519;	;formula	C15H12ClF3N4O2
chebi:110371				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		UJBMHCLCDUZLRI-ISYUWZRGSA-N	InChI=1S/C24H33N3O5/c1-26-6-8-27(9-7-26)23(30)13-17-12-19-18-11-16(25-22(29)10-15-2-3-15)4-5-20(18)32-24(19)21(14-28)31-17/h4-5,11,15,17,19,21,24,28H,2-3,6-10,12-14H2,1H3,(H,25,29)/t17-,19-,21-,24+/m1/s1	443.537	CN1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	C24H33N3O5				lincs	LSM-21820;	;formula	C24H33N3O5
chebi:104510				1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxazolylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=COC=N3	C25H37N5O5	InChI=1S/C25H37N5O5/c1-16(2)27-25(32)28-19-7-8-21-22(9-19)35-13-18(4)30(11-20-14-34-15-26-20)10-17(3)23(33-6)12-29(5)24(21)31/h7-9,14-18,23H,10-13H2,1-6H3,(H2,27,28,32)/t17-,18-,23+/m1/s1	BBWOUVGAXSHUEL-PNCHPQGNSA-N	487.593		chebi:24995		lincs	LSM-15874;	;formula	C25H37N5O5
chebi:5372				Glaucarubolone		Glaucarubolone	InChI=1S/C20H26O8/c1-7-4-10(21)15(24)18(3)9(7)5-11-19-6-27-20(26,17(18)19)14(23)8(2)12(19)13(22)16(25)28-11/h4,8-9,11-15,17,22-24,26H,5-6H2,1-3H3/t8-,9+,11-,12-,13-,14-,15-,17-,18-,19+,20+/m1/s1	C[C@H]1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@H]14	394.416	C20H26O8	FJHVIRYYVWNHSM-FOSMHHDRSA-N				cas	1990-01-8;	;kegg	C08764;	;knapsack	C00003712;	;formula	C20H26O8
chebi:204734				desonide		InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1	16alpha-hydroxyprednisole-16,17-acetonide	C24H32O6	WBGKWQHBNHJJPZ-LECWWXJVSA-N	desonidum	desonida	desonide	11beta,21-dihydroxy-16alpha,17alpha-isopropylidenedioxypregna-1,4-diene-3,20-dione	desfluorotriamcinolone acetonide	[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@H]2OC(C)(C)O[C@@]12C(=O)CO	16alpha-hydroxyprednisolone-16alpha,17-acetonide	416.50730	11beta,21-dihydroxy-16alpha,17-isopropylidenedioxypregna-1,4-diene-3,20-dione	11beta,21-dihydroxy-16alpha,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione	(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one	16alpha,17alpha-isopropylidenedioxyprednisolone		chebi:36885	chebi:77166		wikipedia	Desonide;	;beilstein	56987;	;kegg	D03696;	;formula	C24H32O6;	;patent	US3536586	US3549498	US2990401;	;cas	638-94-8;	;drugbank	DB01260;	;pmid	6827553	3783574
chebi:61867				alpha-L-Rhap-(1->2)-beta-D-Galp-(1->4)-beta-L-Rhap		C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](C)O[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-beta-L-rhamnopyranose	alpha-L-Rha-(1->2)-beta-D-Gal-(1->4)-beta-L-Rha	6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-6-deoxy-beta-L-mannopyranose	alpha-L-rhamnosyl-(1->2)-beta-D-galactosyl-(1->4)-beta-L-rhamnose	MKYLWGKGMZIXON-INNYRQIPSA-N	C18H32O14	472.43830	InChI=1S/C18H32O14/c1-4-7(20)9(22)13(26)17(29-4)32-15-10(23)8(21)6(3-19)30-18(15)31-14-5(2)28-16(27)12(25)11(14)24/h4-27H,3H2,1-2H3/t4-,5-,6+,7-,8-,9+,10-,11-,12+,13+,14-,15+,16-,17-,18-/m0/s1				pmid	7509318;	;formula	C18H32O14
chebi:78906				octacosahexaenoic acid		octacosahexaenoic acids		chebi:26208	chebi:59202	chebi:27283		
chebi:91716				3-methyl-2-[[2-(methylamino)-1-oxopropyl]amino]-N-[3-methyl-1-(1-naphthalenylamino)-1-oxobutan-2-yl]butanamide		CC(C)C(C(=O)NC(C(C)C)C(=O)NC1=CC=CC2=CC=CC=C21)NC(=O)C(C)NC	InChI=1S/C24H34N4O3/c1-14(2)20(28-24(31)21(15(3)4)27-22(29)16(5)25-6)23(30)26-19-13-9-11-17-10-7-8-12-18(17)19/h7-16,20-21,25H,1-6H3,(H,26,30)(H,27,29)(H,28,31)	ZLKBWOYLJUESSU-UHFFFAOYSA-N	426.553	C24H34N4O3		chebi:16670		lincs	LSM-1570;	;formula	C24H34N4O3
chebi:108021				2-cyano-2-[3-(4-morpholinyl)-2-quinoxalinyl]acetic acid hexyl ester		C21H26N4O3	CCCCCCOC(=O)C(C#N)C1=NC2=CC=CC=C2N=C1N3CCOCC3	InChI=1S/C21H26N4O3/c1-2-3-4-7-12-28-21(26)16(15-22)19-20(25-10-13-27-14-11-25)24-18-9-6-5-8-17(18)23-19/h5-6,8-9,16H,2-4,7,10-14H2,1H3	382.457	VIUDPZBXTYZPHE-UHFFFAOYSA-N				lincs	LSM-19398;	;formula	C21H26N4O3
chebi:119442				LSM-30891		600.730	InChI=1S/C33H36N4O5S/c1-22-18-37(23(2)20-38)33(39)32-31(28-11-7-8-12-29(28)36(32)4)27-10-6-5-9-25(27)21-42-30(22)19-35(3)43(40,41)26-15-13-24(17-34)14-16-26/h5-16,22-23,30,38H,18-21H2,1-4H3/t22-,23-,30-/m1/s1	JOGVUONFALHXEE-IQLGONJTSA-N	C33H36N4O5S	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C#N)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:46867		lincs	LSM-30891;	;formula	C33H36N4O5S
chebi:122257				1-[(2S,3R,6S)-6-[2-(4-cyclohexyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(3,4-dichlorophenyl)urea		InChI=1S/C23H31Cl2N5O3/c24-18-8-6-16(12-19(18)25)26-23(32)27-20-9-7-17(33-22(20)14-31)10-11-30-13-21(28-29-30)15-4-2-1-3-5-15/h6,8,12-13,15,17,20,22,31H,1-5,7,9-11,14H2,(H2,26,27,32)/t17-,20+,22+/m0/s1	C1CCC(CC1)C2=CN(N=N2)CC[C@@H]3CC[C@H]([C@H](O3)CO)NC(=O)NC4=CC(=C(C=C4)Cl)Cl	496.431	UESSXGKYQCVSOE-UCNVEGJOSA-N	C23H31Cl2N5O3				lincs	LSM-33700;	;formula	C23H31Cl2N5O3
chebi:83092				benzovindiflupyr		398.23400	N-[(1RS,4SR)-9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide	rac-N-[(1R,4S)-9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide	rac-benzovindiflupyr	racemic benzovindiflupyr	N-[9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide	C18H15Cl2F2N3O	Solatenol				pesticides	benzovindiflupyr;	;reaxys	12888951;	;formula	C18H15Cl2F2N3O;	;pmid	23819841
chebi:35256				nucleotide-glycopeptide		nucleotide-glycopeptides		chebi:16670		
chebi:98165				2-[(2R,4aS,12aS)-8-[(3,4-difluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(4-propan-2-ylphenyl)acetamide		InChI=1S/C32H34F2N4O5/c1-18(2)19-4-6-20(7-5-19)35-30(39)16-23-10-12-27-29(43-23)17-42-28-13-9-21(14-24(28)31(40)38(27)3)36-32(41)37-22-8-11-25(33)26(34)15-22/h4-9,11,13-15,18,23,27,29H,10,12,16-17H2,1-3H3,(H,35,39)(H2,36,37,41)/t23-,27+,29-/m1/s1	SWJXLXSMFCPIRK-FNHKZSGOSA-N	CC(C)C1=CC=C(C=C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)NC5=CC(=C(C=C5)F)F)C(=O)N3C	C32H34F2N4O5	592.634				lincs	LSM-9544;	;formula	C32H34F2N4O5
chebi:62403				Gly-Gln-Ala-Gly-Tyr-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(O)=O	InChI=1S/C69H109N19O30/c1-32(79-63(110)40(15-19-47(74)93)80-48(94)26-72)59(106)75-27-51(97)83-43(24-34-8-10-35(91)11-9-34)66(113)85-38(13-12-36(25-71)117-69-58(105)57(104)56(103)45(31-89)118-69)61(108)77-29-49(95)81-41(16-20-53(99)100)64(111)84-39(14-18-46(73)92)62(109)78-30-52(98)88-23-5-7-44(88)67(114)86-37(6-3-4-22-70)60(107)76-28-50(96)82-42(17-21-54(101)102)65(112)87-55(33(2)90)68(115)116/h8-11,32-33,36-45,55-58,69,89-91,103-105H,3-7,12-31,70-72H2,1-2H3,(H2,73,92)(H2,74,93)(H,75,106)(H,76,107)(H,77,108)(H,78,109)(H,79,110)(H,80,94)(H,81,95)(H,82,96)(H,83,97)(H,84,111)(H,85,113)(H,86,114)(H,87,112)(H,99,100)(H,101,102)(H,115,116)/t32-,33+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,55-,56-,57-,58+,69+/m0/s1	C69H109N19O30	glycyl-L-glutaminyl-L-alanylglycyl-L-tyrosyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	1684.71310	GlyGlnAlaGlyTyrLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr	GQAGYK(5-GalO)GEQGPKGET	SJTJCVIJHCLBOR-LJOWCRJBSA-N		chebi:24396		pmid	21423632;	;formula	C69H109N19O30
chebi:73307				2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid		2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid	InChI=1S/C18H16N2O4/c1-10-15(20-8-4-3-5-14(20)17(10)24-2)16(21)11-6-7-13(19)12(9-11)18(22)23/h3-9H,19H2,1-2H3,(H,22,23)	324.33060	COc1c(C)c(C(=O)c2ccc(N)c(c2)C(O)=O)n2ccccc12	SNMCWIDCSPHZRD-UHFFFAOYSA-N	C18H16N2O4		chebi:22495	chebi:76224	chebi:35618		reaxys	11429953;	;formula	C18H16N2O4
chebi:9230				spinosyn A		[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2)O[C@H]1CC[C@@H]([C@@H](C)O1)N(C)C)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC	SRJQTHAZUNRMPR-UYQKXTDMSA-N	A 83543A	C41H65NO10	Spinosad factor A	(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-9-ethyl-14-methyl-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside	731.95550	InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1	lepicidin A	Spinosyn A		chebi:39207	chebi:39210		wikipedia	Spinosad;	;beilstein	6838034;	;kegg	C11054;	;formula	C41H65NO10;	;cas	131929-60-7;	;patent	WO2004095926	WO2006127322;	;reaxys	6838034;	;metacyc	CPD-13385;	;pmid	22097790	22885939	22686274	22200799	21544146	21834600
chebi:48542				deca-2,4,6,8-tetraenedioic acid		C10H10O4	2,4,6,8-decatetraenoic acid	194.18400	QHYKVJVPIJCRRT-UHFFFAOYSA-N	deca-2,4,6,8-tetraenedioic acid	OC(=O)C=CC=CC=CC=CC(O)=O	InChI=1S/C10H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H,(H,11,12)(H,13,14)		chebi:35692		cas	6048-86-8;	;formula	C10H10O4
chebi:25905				peptide hormone		polypeptide hormone	peptide hormones		chebi:16670		
chebi:118200				2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(1-oxopropylamino)-2-oxanyl]acetic acid methyl ester		RKZMUCFCOIAGGT-AEJSXWLSSA-N	259.299	C12H21NO5	CCC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CC(=O)OC	InChI=1S/C12H21NO5/c1-3-11(15)13-9-5-4-8(6-12(16)17-2)18-10(9)7-14/h8-10,14H,3-7H2,1-2H3,(H,13,15)/t8-,9+,10-/m0/s1				lincs	LSM-29649;	;formula	C12H21NO5
chebi:101108				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-(4-oxazolylmethyl)-2-[oxo-[4-(phenylmethyl)-1-piperidinyl]methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		YCNDEIYRXZASMY-JUIYCPNDSA-N	C1CN(CCC1CC2=CC=CC=C2)C(=O)[C@H]3[C@@H]([C@H]4CN5C(=O)C=CC=C5[C@H]4N3CC6=COC=N6)CO	InChI=1S/C28H32N4O4/c33-16-23-22-15-31-24(7-4-8-25(31)34)26(22)32(14-21-17-36-18-29-21)27(23)28(35)30-11-9-20(10-12-30)13-19-5-2-1-3-6-19/h1-8,17-18,20,22-23,26-27,33H,9-16H2/t22-,23-,26+,27-/m1/s1	488.579	C28H32N4O4				lincs	LSM-12477;	;formula	C28H32N4O4
chebi:233				(4S,7R)-4-isopropenyl-7-methyloxepan-2-one		InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1	(4S,7R)-7-methyl-4-(1-methylethenyl)oxepan-2-one	168.23284	DNWZWUWUDAGNJB-BDAKNGLRSA-N	(4S,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone	C[C@@H]1CC[C@@H](CC(=O)O1)C(C)=C	(4S,7R)-7-methyl-4-(1-methylethen-1-yl)oxepan-2-one	(4S,7R)-4-isopropenyl-7-methyloxepan-2-one	C10H16O2	4-Isopropenyl-7-methyloxepan-2-one	(4S,7R)-7-methyl-4-(prop-1-en-2-yl)oxepan-2-one		chebi:50238		kegg	C11414;	;reaxys	11141201;	;formula	C10H16O2
chebi:115907				N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		GQKMEBDXNYRVIF-YRNRMSPPSA-N	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C)C)OC)C	C22H35N3O4	405.532	InChI=1S/C22H35N3O4/c1-7-8-21(26)23-17-9-10-18-19(11-17)29-14-16(3)24(4)12-15(2)20(28-6)13-25(5)22(18)27/h9-11,15-16,20H,7-8,12-14H2,1-6H3,(H,23,26)/t15-,16+,20-/m0/s1		chebi:24995		lincs	LSM-27364;	;formula	C22H35N3O4
chebi:73612				Met-Pro		L-methionyl-L-proline	MP	InChI=1S/C10H18N2O3S/c1-16-6-4-7(11)9(13)12-5-2-3-8(12)10(14)15/h7-8H,2-6,11H2,1H3,(H,14,15)/t7-,8-/m0/s1	M-P	L-Met-L-Pro	DZMGFGQBRYWJOR-YUMQZZPRSA-N	C10H18N2O3S	246.32700	Methionylproline	CSCC[C@H](N)C(=O)N1CCC[C@H]1C(O)=O		chebi:46761		hmdb	HMDB28981;	;reaxys	4749831;	;formula	C10H18N2O3S
chebi:19098				1-pyrrolinecarboxylic acid		1-pyrrolinecarboxylic acids		chebi:23763	chebi:25384		
chebi:48833				7alpha,12alpha,26-trihydroxycholest-4-en-3-one		4-cholesten-7alpha,12alpha,26-triol-3-one	7alpha,12alpha,26-trihydroxycholest-4-en-3-one	C27H44O4	432.63586	InChI=1S/C27H44O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h12,16-17,20-25,28,30-31H,5-11,13-15H2,1-4H3/t16?,17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1	WOODKECARRKLJJ-DIJRFRLPSA-N	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)CO		chebi:47788		formula	C27H44O4
chebi:39934				(R)-1,2-distearoylphosphatidylethanolamine zwitterion		748.06548	InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC	2-azaniumylethyl (2R)-2,3-bis(stearoyloxy)propyl phosphate	2-ammonioethyl (2R)-2,3-bis(stearoyloxy)propyl phosphate	LVNGJLRDBYCPGB-LDLOPFEMSA-N	C41H82NO8P		chebi:47768		formula	C41H82NO8P
chebi:103803				2-[(1R,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		C26H31N3O7	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC5=C(C=C4)OCO5	497.541	InChI=1S/C26H31N3O7/c1-29(2)12-25(32)28-16-4-6-20-18(8-16)19-9-17(35-23(13-30)26(19)36-20)10-24(31)27-11-15-3-5-21-22(7-15)34-14-33-21/h3-8,17,19,23,26,30H,9-14H2,1-2H3,(H,27,31)(H,28,32)/t17-,19+,23-,26-/m1/s1	WTUFVLVPXRCGPW-ZOFLEUFXSA-N		chebi:22475		lincs	LSM-15147;	;formula	C26H31N3O7
chebi:77400				2-aminopentanenitrile		alpha-aminopentanenitrile	alpha-aminovaleronitrile	2-aminovaleronitrile	98.14630	CCCC(N)C#N	RPMBPYXLPIWSFJ-UHFFFAOYSA-N	InChI=1S/C5H10N2/c1-2-3-5(7)4-6/h5H,2-3,7H2,1H3	2-aminopentanenitrile	C5H10N2		chebi:80291		reaxys	1720501;	;formula	C5H10N2
chebi:121509				N-[(2-furanylmethylamino)-oxomethyl]-2-[4-(4-hydroxyphenyl)-1-piperazinyl]acetamide		358.392	C18H22N4O4	InChI=1S/C18H22N4O4/c23-15-5-3-14(4-6-15)22-9-7-21(8-10-22)13-17(24)20-18(25)19-12-16-2-1-11-26-16/h1-6,11,23H,7-10,12-13H2,(H2,19,20,24,25)	OHCDFZMCCJMYTE-UHFFFAOYSA-N	C1CN(CCN1CC(=O)NC(=O)NCC2=CC=CO2)C3=CC=C(C=C3)O				lincs	LSM-32952;	;formula	C18H22N4O4
chebi:16556		chebi:44441	chebi:59434	chebi:20875	chebi:13279	chebi:3278	chebi:13276		CMP-N-acetyl-beta-neuraminic acid		cytidine monophosphate N-acetylneuraminic acid	CMP acetylneuraminic acid	InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1	[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](O)[C@H](O)CO	cytidine 5'-(5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosylonic acid monophosphate)	614.45126	CMP-Neu5Ac	Cmp-nana	TXCIAUNLDRJGJZ-BILDWYJOSA-N	CYTIDINE-5'-MONOPHOSPHATE-5-N-ACETYLNEURAMINIC ACID	CMP-N-acetylneuraminate	C20H31N4O16P	CMP-NeuNAc	cytidine-5'-monophosphono-N-acetylneuraminic acid	CMP-sialic acid	CMP-beta-Neu5Ac	cytidine-5'-monophospho-N-acetylneuraminic acid		chebi:16788		cas	3063-71-6;	;pdbechem	NCC;	;kegg	C00128	G10616;	;formula	C20H31N4O16P;	;beilstein	4224251;	;drugbank	DB02485;	;pmid	27373998;	;reaxys	4224251
chebi:104826				4,4,4-trifluoro-N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-41(5,37)38)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)25(35)11-12-27(28,29)30/h9-10,14,18-20,24,31,34H,6-8,11-13,15-17H2,1-5H3/t18-,19-,20+,24-/m1/s1	LBVOXJOHMPITGR-MTXNFPGFSA-N	609.701	C27H42F3N3O7S		chebi:24995		lincs	LSM-16189;	;formula	C27H42F3N3O7S
chebi:93627				[4-[bis(4-fluorophenyl)methyl]-1-piperazinyl]-(5-methyl-4-nitro-3-isoxazolyl)methanone		InChI=1S/C22H20F2N4O4/c1-14-20(28(30)31)19(25-32-14)22(29)27-12-10-26(11-13-27)21(15-2-6-17(23)7-3-15)16-4-8-18(24)9-5-16/h2-9,21H,10-13H2,1H3	C22H20F2N4O4	442.416	HSLDKGXOZPBJAD-UHFFFAOYSA-N	CC1=C(C(=NO1)C(=O)N2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)[N+](=O)[O-]				lincs	LSM-4091;	;formula	C22H20F2N4O4
chebi:97165				LSM-8544		C37H46N4O4	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H](CC4=CC=CC=C4)N(C)C)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C37H46N4O4/c1-25-21-41(26(2)23-42)37(44)35-34(30-18-12-13-19-31(30)40(35)6)29-17-11-10-16-28(29)24-45-33(25)22-39(5)36(43)32(38(3)4)20-27-14-8-7-9-15-27/h7-19,25-26,32-33,42H,20-24H2,1-6H3/t25-,26+,32+,33-/m0/s1	UJZHWGMAKJZUOC-PSFRKEHKSA-N	610.787				lincs	LSM-8544;	;formula	C37H46N4O4
chebi:31918				Norfenefrine hydrochloride		C8H12NO2.Cl	Norfenefrine hydrochloride				cas	4779-94-6;	;kegg	D01405;	;formula	C8H12NO2.Cl
chebi:82381				5-Aminoacenaphthene		C12H11N	Nc1ccc2CCc3cccc1c23	JEUAWMJVEYFVNJ-UHFFFAOYSA-N	5-Acenaphthenamine	169.22240	InChI=1S/C12H11N/c13-11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5,13H2				cas	4657-93-6;	;kegg	C19319;	;formula	C12H11N
chebi:38546				2-(dimethylamino)-5,6-dimethylpyrimidin-4-ol		C8H13N3O	2-(Dimethylamino)-5,6-dimethyl-1H-pyrimidin-4-one	MUEHLDAHWSCFAG-UHFFFAOYSA-N	InChI=1S/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h1-4H3,(H,9,10,12)	2-(dimethylamino)-5,6-dimethylpyrimidin-4-ol	167.20844	CN(C)c1nc(C)c(C)c(O)n1				beilstein	778702;	;cas	40778-16-3;	;kegg	C10916;	;formula	C8H13N3O
chebi:30160				oxidoborate(1-)		BO	oxidoborate(1-)	[B][O-]	Boron oxide anion	[BO](-)	BO(-)	InChI=1S/BO/c1-2/q-1	26.81040	QDUNNVFNOBEOOX-UHFFFAOYSA-N				gmelin	396;	;formula	BO
chebi:116932				N-tricosanoyl-14-methylhexadecasphingosine-1-phosphocholine		C45H91N2O6P	AAPDPMOLLIZJKU-PIBJWRKQSA-N	C(CCCCCC(CC)C)CC\\C=C\\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]	787.189	(2S,3R,4E)-3-hydroxy-14-methyl-2-(tricosanoylamino)hexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	N-tricosanoyl-14-methylhexadecasphing-4-enine-1-phosphocholine	SM 40:1;3	InChI=1S/C45H91N2O6P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-45(49)46-43(41-53-54(50,51)52-40-39-47(4,5)6)44(48)37-34-31-28-26-25-27-30-33-36-42(3)8-2/h34,37,42-44,48H,7-33,35-36,38-41H2,1-6H3,(H-,46,49,50,51)/b37-34+/t42?,43-,44+/m0/s1	SM(d17:1;3/23:0)		chebi:72528		pmid	23894595;	;formula	C45H91N2O6P
chebi:113074				N-(1H-benzimidazol-2-ylmethyl)-4-(1-pyrrolidinylsulfonyl)benzamide		C19H20N4O3S	InChI=1S/C19H20N4O3S/c24-19(20-13-18-21-16-5-1-2-6-17(16)22-18)14-7-9-15(10-8-14)27(25,26)23-11-3-4-12-23/h1-2,5-10H,3-4,11-13H2,(H,20,24)(H,21,22)	RGEJEBFSAUMZKZ-UHFFFAOYSA-N	384.454	C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NCC3=NC4=CC=CC=C4N3		chebi:35358		lincs	LSM-24484;	;formula	C19H20N4O3S
chebi:117970				N-[(2S,3S,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		C21H29ClN2O5	C1C[C@@H]([C@H](O[C@H]1CC(=O)NCC2=CC=CC=C2Cl)CO)NC(=O)C3CCOCC3	InChI=1S/C21H29ClN2O5/c22-17-4-2-1-3-15(17)12-23-20(26)11-16-5-6-18(19(13-25)29-16)24-21(27)14-7-9-28-10-8-14/h1-4,14,16,18-19,25H,5-13H2,(H,23,26)(H,24,27)/t16-,18+,19-/m1/s1	424.919	FKDHCSBIQDWEMT-NZSAHSFTSA-N				lincs	LSM-29419;	;formula	C21H29ClN2O5
chebi:84881				GDP-D-mannose(2-)		603.32630	MVMSCBBUIHUTGJ-XIYWIPNQSA-L	guanosine 5'-[3-(D-mannopyranosyl) diphosphate]	GDP-mannose(2-)	InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15?/m1/s1	C16H23N5O16P2	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O				formula	C16H23N5O16P2
chebi:91508				2-[[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]amino]acetic acid (phenylmethyl) ester		385.478	InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)	CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2	ODUOJXZPIYUATO-UHFFFAOYSA-N	C21H23NO4S		chebi:51569		lincs	LSM-1286;	;formula	C21H23NO4S
chebi:65789				8alpha-19-dihydroxylabd-13E-ene-15-oic acid		IYSBWLRXTOIYFZ-KBLZDMJYSA-N	338.48160	C20H34O4	InChI=1S/C20H34O4/c1-14(12-17(22)23)6-7-16-19(3)10-5-9-18(2,13-21)15(19)8-11-20(16,4)24/h12,15-16,21,24H,5-11,13H2,1-4H3,(H,22,23)/b14-12+/t15-,16+,18-,19-,20+/m0/s1	[H][C@@]12CC[C@@](C)(O)[C@H](CC\\C(C)=C\\C(O)=O)[C@@]1(C)CCC[C@@]2(C)CO	(2E)-5-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyldecahydronaphthalen-1-yl]-3-methylpent-2-enoic acid		chebi:79020		chemspider	24713077;	;pmid	18473477;	;formula	C20H34O4
chebi:77945				anthocyanidin 3-O-beta-D-sambubioside betaine		an anthocyanidin 3-O-beta-D-sambubioside	OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	C26H26O14R2				formula	C26H26O14R2
chebi:35086				m-Benzenesulfonium diazonium chloride		C6H5N2O3S.Cl	m-Benzenesulfonium diazonium chloride	InChI=1S/C6H4N2O3S.ClH/c7-8-5-3-1-2-4-6(5)12(9,10)11;/h1-4H;1H	[Cl-].OS(=O)(=O)c1ccccc1[N+]#N	220.635	VVIIRGAZGBCWCA-UHFFFAOYSA-N				kegg	C13689;	;formula	C6H5N2O3S.Cl
chebi:114470				(4-chlorophenyl)-(7-methyl-3-imidazo[1,2-a]pyridinyl)methanone		CC1=CC2=NC=C(N2C=C1)C(=O)C3=CC=C(C=C3)Cl	C15H11ClN2O	InChI=1S/C15H11ClN2O/c1-10-6-7-18-13(9-17-14(18)8-10)15(19)11-2-4-12(16)5-3-11/h2-9H,1H3	270.714	CKXLDTVCXCLZQJ-UHFFFAOYSA-N		chebi:76224		lincs	LSM-25931;	;formula	C15H11ClN2O
chebi:75817				myricetin 3-O-beta-L-galactopyranoside		InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21+/m0/s1	OC[C@@H]1O[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@@H]1O	FOHXFLPXBUAOJM-JUHDPVRTSA-N	C21H20O13	5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl beta-L-galactopyranoside	480.37570		chebi:75775		cas	15648-86-9;	;reaxys	1303883;	;formula	C21H20O13
chebi:75967				nicotinate-adenine dinucleotide phosphate(4-)		nicotinate-adenine dinucleotide phosphate	QOTXBMGJKFVZRD-HISDBWNOSA-J	740.35800	nicotinate-adenine dinucleotide phosphate(4-)	NAADP(4+)	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O	C21H23N6O18P3	InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p-4/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1				metacyc	CPD-15009;	;reaxys	11025115;	;formula	C21H23N6O18P3;	;pmid	16690024	11829748
chebi:124846				1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C28H36F3N5O5	InChI=1S/C28H36F3N5O5/c1-16(2)32-27(40)35(5)14-23-17(3)13-36(18(4)15-37)25(38)21-7-6-8-22(24(21)41-23)34-26(39)33-20-11-9-19(10-12-20)28(29,30)31/h6-12,16-18,23,37H,13-15H2,1-5H3,(H,32,40)(H2,33,34,39)/t17-,18-,23+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	579.612	OKJNHRXFXKLGLC-IUKKYPGJSA-N				lincs	LSM-36288;	;formula	C28H36F3N5O5
chebi:5520				gonadorelin		5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosylglycyl-L-leucyl-L-arginyl-L-prolylglycinamide	gonadorelinum	5-oxo-PHWSYGLRPGNH2	CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O	Follicle-stimulating hormone-releasing factor	GnRH-I	Gonadoliberin I	LH-Releasing hormone	Gonadotropin-releasing factor	Gonadotropin-releasing hormone I	LH-Releasing factor	luliberin	1182.29010	C55H75N17O13	gonadorelin	InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1	p-Glu-His-Trp-Ser-Tyr-Gly-Leu-Arg-Pro-Gly-NH2	XLXSAKCOAKORKW-AQJXLSMYSA-N	Gonadorelin	gonadorelina	Luteinizing hormone-releasing factor		chebi:25676	chebi:25905		wikipedia	Gonadorelin;	;kegg	D08027	C07607;	;formula	C55H75N17O13;	;cas	33515-09-2;	;drugbank	DB00644;	;reaxys	741807;	;pmid	22214466	22761896	22289217	21872303	22112812	22504307
chebi:99272				LSM-10651		C1CCC(C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CC=CC=C5)[C@H]2N3CCC6=CC=CC=C6)CO	BONPOAJFWRGMIG-ANHREMPLSA-N	C31H35N3O3	InChI=1S/C31H35N3O3/c35-20-25-27-19-34-26(16-15-24(31(34)37)22-11-5-2-6-12-22)29(28(25)30(36)32-23-13-7-8-14-23)33(27)18-17-21-9-3-1-4-10-21/h1-6,9-12,15-16,23,25,27-29,35H,7-8,13-14,17-20H2,(H,32,36)/t25-,27-,28+,29+/m0/s1	497.629				lincs	LSM-10651;	;formula	C31H35N3O3
chebi:117335				2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		561.024	C27H26ClFN2O6S	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=C(C=C5)Cl	InChI=1S/C27H26ClFN2O6S/c28-17-3-1-16(2-4-17)14-30-26(33)13-20-12-23-22-11-19(7-10-24(22)37-27(23)25(15-32)36-20)31-38(34,35)21-8-5-18(29)6-9-21/h1-11,20,23,25,27,31-32H,12-15H2,(H,30,33)/t20-,23+,25-,27-/m0/s1	RQEGAPRBBMLFLJ-OGMXRKNYSA-N		chebi:35358		lincs	LSM-28784;	;formula	C27H26ClFN2O6S
chebi:16039		chebi:19272	chebi:13374	chebi:43508	chebi:5851		ITP		2'-inosine-5'-triphosphate	HAEJPQIATWHALX-KQYNXXCUSA-N	InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O	C10H15N4O14P3	ITP	508.16580	inosine 5'-(tetrahydrogen triphosphate)	Inosine triphosphate	O(5')-(tetrahydroxytriphosphoryl)inosine	Inosine tripolyphosphate	Inosine 5'-triphosphate		chebi:37045		cas	132-06-9;	;pdbechem	ITT;	;kegg	C00081;	;hmdb	HMDB00189;	;ymdb	YMDB00559;	;formula	C10H15N4O14P3;	;metacyc	ITP;	;reaxys	600524;	;ecmdb	ECMDB00189;	;pmid	24227841	20601097	170291
chebi:99074				(2S,3S,3aR,9bR)-2-[3,4-dihydro-1H-isoquinolin-2-yl(oxo)methyl]-3-(hydroxymethyl)-6-oxo-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1-carboxamide		C25H30N4O4	CC(C)NC(=O)N1[C@@H]2[C@@H](CN3C2=CC=CC3=O)[C@@H]([C@H]1C(=O)N4CCC5=CC=CC=C5C4)CO	InChI=1S/C25H30N4O4/c1-15(2)26-25(33)29-22-18(13-28-20(22)8-5-9-21(28)31)19(14-30)23(29)24(32)27-11-10-16-6-3-4-7-17(16)12-27/h3-9,15,18-19,22-23,30H,10-14H2,1-2H3,(H,26,33)/t18-,19-,22+,23-/m0/s1	GPOFJZHTSDGPCB-LBVMUVSTSA-N	450.531		chebi:22475		lincs	LSM-10453;	;formula	C25H30N4O4
chebi:120860				N-[1-[4-(5-methyl-1-triazolyl)phenyl]ethylideneamino]-4-nitroaniline		C17H16N6O2	CC1=CN=NN1C2=CC=C(C=C2)C(=NNC3=CC=C(C=C3)[N+](=O)[O-])C	336.349	KGLXOHXLIZALSS-UHFFFAOYSA-N	InChI=1S/C17H16N6O2/c1-12-11-18-21-22(12)16-7-3-14(4-8-16)13(2)19-20-15-5-9-17(10-6-15)23(24)25/h3-11,20H,1-2H3				lincs	LSM-32303;	;formula	C17H16N6O2
chebi:3608				Chlorbromuron		InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)	NLYNUTMZTCLNOO-UHFFFAOYSA-N	Chlorbromuron	C9H10BrClN2O2	CON(C)C(=O)Nc1ccc(Br)c(Cl)c1	293.545				cas	13360-45-7;	;kegg	C11009;	;formula	C9H10BrClN2O2
chebi:104065				N-tert-butyl-2-[2-methoxy-4-[(2-phenylethylamino)methyl]phenoxy]acetamide		InChI=1S/C22H30N2O3/c1-22(2,3)24-21(25)16-27-19-11-10-18(14-20(19)26-4)15-23-13-12-17-8-6-5-7-9-17/h5-11,14,23H,12-13,15-16H2,1-4H3,(H,24,25)	C22H30N2O3	370.486	CC(C)(C)NC(=O)COC1=C(C=C(C=C1)CNCCC2=CC=CC=C2)OC	IPHMCOQJRMKMMF-UHFFFAOYSA-N		chebi:32877		lincs	LSM-15423;	;formula	C22H30N2O3
chebi:32995				uranium(4+)		uranium(IV) cation	U(4+)	238.02890	InChI=1S/U/q+4	HNVACBPOIKOMQP-UHFFFAOYSA-N	uranium(4+) ion	U	[U+4]	uranium(4+)		chebi:33500		cas	16089-60-4;	;gmelin	7614;	;formula	U
chebi:61407				methoxycinnamic acid		methoxycinnamic acids		chebi:23252		formula	
chebi:107370				2-[(3,5-dimethyl-4-isoxazolyl)methylthio]-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one		XKMDKNYRNXJPLF-UHFFFAOYSA-N	C19H21N3O2S2	387.522	CC1=C(C(=NO1)C)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2CC=C	InChI=1S/C19H21N3O2S2/c1-4-9-22-18(23)16-13-7-5-6-8-15(13)26-17(16)20-19(22)25-10-14-11(2)21-24-12(14)3/h4H,1,5-10H2,2-3H3				lincs	LSM-18724;	;formula	C19H21N3O2S2
chebi:127269				[(8R,9R,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C1CCN2[C@@H](CN(C1)CC3=CN=CN=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC=C5F	432.534	C26H29FN4O	InChI=1S/C26H29FN4O/c27-23-6-2-1-5-22(23)20-7-9-21(10-8-20)26-24-16-30(15-19-13-28-18-29-14-19)11-3-4-12-31(24)25(26)17-32/h1-2,5-10,13-14,18,24-26,32H,3-4,11-12,15-17H2/t24-,25-,26+/m0/s1	XNSBVUHLLQGYEX-KKUQBAQOSA-N				lincs	LSM-38829;	;formula	C26H29FN4O
chebi:106625				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=C3)C)OC)C	YNBGRPLIUXSJPN-OHUGHZGNSA-N	467.601	C27H37N3O4	InChI=1S/C27H37N3O4/c1-6-26(31)28-22-12-13-23-24(14-22)34-18-20(3)30(16-21-10-8-7-9-11-21)15-19(2)25(33-5)17-29(4)27(23)32/h7-14,19-20,25H,6,15-18H2,1-5H3,(H,28,31)/t19-,20+,25-/m1/s1		chebi:24995		lincs	LSM-17983;	;formula	C27H37N3O4
chebi:77291				1-(Z)-alk-1-enyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-O-(1Z)-alkenyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphoethanolamine	C25H47NO7PR	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](CO\\C=C/[*])COP([O-])(=O)OCC[NH3+]		chebi:75147	chebi:77290		formula	C25H47NO7PR
chebi:70116				cornusalterin H		(13alpha,14beta,17alpha,20S,23S)-23-methoxylanosta-7,24-dien-3-one	InChI=1S/C31H50O2/c1-20(2)18-22(33-9)19-21(3)23-12-16-31(8)25-10-11-26-28(4,5)27(32)14-15-29(26,6)24(25)13-17-30(23,31)7/h10,18,21-24,26H,11-17,19H2,1-9H3/t21-,22+,23-,24-,26-,29+,30-,31+/m0/s1	454.72750	CO[C@@H](C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C=C(C)C	UDSUNACNDRCFFJ-HHYIDKTGSA-N	C31H50O2		chebi:36130	chebi:25698		pmid	21182258;	;formula	C31H50O2;	;reaxys	21220902
chebi:117194				1-[(4-methoxyphenyl)-oxomethyl]-2H-quinoline-2-carbonitrile		290.317	WUJAMDNMCMEVOJ-UHFFFAOYSA-N	COC1=CC=C(C=C1)C(=O)N2C(C=CC3=CC=CC=C32)C#N	InChI=1S/C18H14N2O2/c1-22-16-10-7-14(8-11-16)18(21)20-15(12-19)9-6-13-4-2-3-5-17(13)20/h2-11,15H,1H3	C18H14N2O2				lincs	LSM-28643;	;formula	C18H14N2O2
chebi:31924				Novobiocin sodium		[Na+].CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	WWPRGAYLRGSOSU-RNROJPEYSA-M	634.607	C31H35N2O11.Na	Novobiocin sodium	InChI=1S/C31H36N2O11.Na/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29;/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37);/q;+1/p-1/t23-,25+,26-,29-;/m1./s1				cas	1476-53-5;	;kegg	D01209	C12609;	;formula	C31H35N2O11.Na
chebi:97145				1-[(2S,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-3-(4-fluorophenyl)-1-methylurea		InChI=1S/C24H33ClFN3O3/c1-17(13-29(18(2)16-30)14-19-7-5-6-8-22(19)25)23(32-4)15-28(3)24(31)27-21-11-9-20(26)10-12-21/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,27,31)/t17-,18+,23+/m0/s1	465.989	C[C@@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@@H](CN(C)C(=O)NC2=CC=C(C=C2)F)OC	C24H33ClFN3O3	OEVRCWMHWGKQED-YZZKKUAISA-N				lincs	LSM-8524;	;formula	C24H33ClFN3O3
chebi:95484				4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C32H35N3O5/c1-22-18-35(23(2)21-36)31(37)28-16-26(11-7-10-24-8-5-4-6-9-24)17-33-30(28)40-29(22)20-34(3)19-25-12-14-27(15-13-25)32(38)39/h4-6,8-9,12-17,22-23,29,36H,10,18-21H2,1-3H3,(H,38,39)/t22-,23+,29-/m1/s1	FGMBKJAJBFHUEJ-RLPNJSHFSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	541.639	C32H35N3O5		chebi:22723		lincs	LSM-6863;	;formula	C32H35N3O5
chebi:111751				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide		InChI=1S/C30H43N3O6S/c1-21-17-33(22(2)20-34)30(35)26-11-8-12-27(31-40(36,37)25-15-13-24(38-4)14-16-25)29(26)39-28(21)19-32(3)18-23-9-6-5-7-10-23/h8,11-16,21-23,28,31,34H,5-7,9-10,17-20H2,1-4H3/t21-,22+,28+/m1/s1	573.746	VVRSDBHKTRDHNY-WENCSYSZSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	C30H43N3O6S		chebi:35358		lincs	LSM-23165;	;formula	C30H43N3O6S
chebi:9518				Theasinensin A		Theasinensin A	C44H34O22	Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1-c1c(O)c(O)c(O)cc1[C@H]1Oc2cc(O)cc(O)c2C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1	914.729	YUULFXAQUWEYNP-GXAWFILRSA-N	InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/m1/s1				cas	89064-31-3;	;kegg	C09972;	;knapsack	C00001010;	;formula	C44H34O22
chebi:100118				LSM-11497		DKHQAGHBVQSALK-VXSCBNMQSA-N	490.519	C1CCN(CC1)C(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CC=NC=C5)[C@H]2N3CCC(F)(F)F)CO	C25H29F3N4O3	InChI=1S/C25H29F3N4O3/c26-25(27,28)8-13-31-20-14-32-19(5-4-17(23(32)34)16-6-9-29-10-7-16)22(31)21(18(20)15-33)24(35)30-11-2-1-3-12-30/h4-7,9-10,18,20-22,33H,1-3,8,11-15H2/t18-,20-,21+,22+/m0/s1				lincs	LSM-11497;	;formula	C25H29F3N4O3
chebi:63947				2,2'-disulfoazobenzene		2,2'-(E)-diazene-1,2-diyldibenzenesulfonic acid	342.34800	C12H10N2O6S2	InChI=1S/C12H10N2O6S2/c15-21(16,17)11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)22(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/b14-13+	APPAXLRBULXMAH-BUHFOSPRSA-N	OS(=O)(=O)c1ccccc1\\N=N\\c1ccccc1S(O)(=O)=O	2,2'-disulfonyl azobenzene		chebi:33555		pmid	19009358;	;formula	C12H10N2O6S2
chebi:89656				Enkephalin L		[leu]enkephalin	Leucine enkephalin	InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1	(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanoic acid	[Leu5]-Enkephalin	C28H37N5O7	[5-Leucine]Enkephalin	[Leu 5]enkephalin	O=C(N[C@@H](CC(C)C)C(O)=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CC2=CC=CC=C2	URLZCHNOLZSCCA-VABKMULXSA-N	555.624		chebi:16670		cas	14-18-6;	;hmdb	HMDB01045;	;pmid	9450624	2583565	4069309	16802191;	;formula	C28H37N5O7
chebi:38647				3,3-dimethylbutyric acid		C6H12O2	DES-AMINO T-BUTYL GLYCINE	CC(C)(C)CC(O)=O	MLMQPDHYNJCQAO-UHFFFAOYSA-N	tert-butylacetic acid	t-butylacetic acid	116.15828	3,3-dimethylbutanoic acid	3,3-dimethylbutyric acid	3,3-dimethyl-n-butyric acid	InChI=1S/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)		chebi:38648		cas	1070-83-3;	;pdbechem	DTG;	;gmelin	662934;	;formula	C6H12O2;	;lipid_maps_instance	LMFA01020079;	;beilstein	1740427;	;pmid	10710649
chebi:63221				N-benzoylampicillin		453.51100	(2S,5R,6R)-6-{[(2R)-2-(benzoylamino)-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	InChI=1S/C23H23N3O5S/c1-23(2)17(22(30)31)26-20(29)16(21(26)32-23)25-19(28)15(13-9-5-3-6-10-13)24-18(27)14-11-7-4-8-12-14/h3-12,15-17,21H,1-2H3,(H,24,27)(H,25,28)(H,30,31)/t15-,16-,17+,21-/m1/s1	CXJJYKZWBRYMST-PZTGFMGMSA-N	6beta-[(2R)-2-(benzamido)-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1)C(O)=O	C23H23N3O5S	benzoylampicillin		chebi:17334		pmid	8714593	11397088;	;formula	C23H23N3O5S
chebi:127905				(3-fluorophenyl)-[(1S)-2-[(3-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		InChI=1S/C30H27F2N3O4/c1-33-24-13-22(39-2)9-10-23(24)26-27(33)25(14-36)35(29(38)19-6-4-8-21(32)12-19)17-30(26)15-34(16-30)28(37)18-5-3-7-20(31)11-18/h3-13,25,36H,14-17H2,1-2H3/t25-/m1/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)C5=CC(=CC=C5)F)C(=O)C6=CC(=CC=C6)F)CO	C30H27F2N3O4	FZZVJYUQJZUIOK-RUZDIDTESA-N	531.551				lincs	LSM-39461;	;formula	C30H27F2N3O4
chebi:23902				icosenoic acid		C20H38O2	20:1	iconsenoic acid	C20:1	eicosenoic acids	icosenoic acids		chebi:25413	chebi:15904	chebi:53339	chebi:23899		pmid	10478934	6035971;	;formula	C20H38O2
chebi:101871				(2R,3R,3aS,9bS)-1-[cyclobutyl(oxo)methyl]-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C19H25N3O4/c1-20(2)19(26)17-13(10-23)12-9-21-14(7-4-8-15(21)24)16(12)22(17)18(25)11-5-3-6-11/h4,7-8,11-13,16-17,23H,3,5-6,9-10H2,1-2H3/t12-,13-,16+,17-/m1/s1	C19H25N3O4	BHHDRXNUGFHOLE-UTJXIGIESA-N	CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=O)C=CC=C3[C@H]2N1C(=O)C4CCC4)CO	359.420		chebi:22475		lincs	LSM-13232;	;formula	C19H25N3O4
chebi:58715				calcitroate		InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/p-1/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1	(1S,3R,5Z,7E)-1,3-dihydroxy-24-nor-9,10-secochola-5,7,10(19)-trien-23-oate	[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC([O-])=O	C23H33O4	373.50570	MBLYZRMZFUWLOZ-ZTIKAOTBSA-M		chebi:35757		formula	C23H33O4
chebi:126485				1-[(1R,2aR,8bR)-1-(hydroxymethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-2-yl]-2-(2-pyridinyl)ethanone		C18H19N3O2	SSAZKPRPAYUHJV-XYJFISCASA-N	InChI=1S/C18H19N3O2/c22-11-16-18-13-6-1-2-7-14(13)20-10-15(18)21(16)17(23)9-12-5-3-4-8-19-12/h1-8,15-16,18,20,22H,9-11H2/t15-,16-,18+/m0/s1	309.363	C1[C@H]2[C@H]([C@@H](N2C(=O)CC3=CC=CC=N3)CO)C4=CC=CC=C4N1				lincs	LSM-38049;	;formula	C18H19N3O2
chebi:126964				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide		724.833	InChI=1S/C35H47F3N4O7S/c1-22-18-42(23(2)21-43)34(44)30-17-29(40-50(45,46)33-25(4)39-49-26(33)5)14-15-31(30)48-24(3)9-7-8-16-47-32(22)20-41(6)19-27-10-12-28(13-11-27)35(36,37)38/h10-15,17,22-24,32,40,43H,7-9,16,18-21H2,1-6H3/t22-,23+,24+,32-/m0/s1	CBAAPWVHONFTKW-UDWIDTORSA-N	C35H47F3N4O7S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F		chebi:24995		lincs	LSM-38527;	;formula	C35H47F3N4O7S
chebi:124095				1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CN(C)CC5=CC=C(C=C5)OC)[C@@H](C)CO	InChI=1S/C33H40N4O7/c1-21-16-37(22(2)19-38)32(39)14-24-13-25(34-33(40)35-26-8-12-29-30(15-26)43-20-42-29)7-11-28(24)44-31(21)18-36(3)17-23-5-9-27(41-4)10-6-23/h5-13,15,21-22,31,38H,14,16-20H2,1-4H3,(H2,34,35,40)/t21-,22+,31-/m1/s1	604.695	VJXHRMPDQSPMOP-ITOWZWGRSA-N	C33H40N4O7				lincs	LSM-35537;	;formula	C33H40N4O7
chebi:15485		chebi:20077	chebi:11834	chebi:1551		3-hydroxypimeloyl-CoA		S-(6-carboxy-3-hydroxyhexanoyl)-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxy-3-hydroxyhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	3-Hydroxypimelyl-CoA	VGEBXBQECGWCRH-JXUSAFQPSA-N	3-hydroxypimelyl-coenzyme A	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC(O)=O	C28H46N7O20P3S	InChI=1S/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t15?,16-,21-,22-,23+,27-/m1/s1	3-Hydroxypimeloyl-CoA	925.68730	3-hydroxypimeloyl-coenzyme A		chebi:20060	chebi:37555		um-bbd_compid	c0220;	;kegg	C06714;	;formula	C28H46N7O20P3S
chebi:39233				emamectin benzoate		methylamino abamectin benzoate	Emamectin benzoate	MK 244	(4''R)-4''-deoxy-4''-(methylamino)avermectin B1 benzoate	Proclaim		chebi:39213		cas	155569-91-8	137512-74-4;	;formula	
chebi:72673				(3S)-versiconol acetate(1-)		BWYUKBCRHDFWFF-SECBINFHSA-M	InChI=1S/C20H18O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/p-1/t9-/m1/s1	C20H17O9	CC(=O)OCC[C@H](CO)c1c([O-])cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O	(3S)-versiconol acetate	3-[(2S)-4-acetoxy-1-hydroxybutan-2-yl]-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-olate	401.34360		chebi:71636		formula	C20H17O9
chebi:76524				(3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA		(3R,11Z,14Z)-3-hydroxyeicosadienoyl-CoA	(3R,11Z,14Z)-3-hydroxyeicosadienoyl-coenzyme A	1074.01700	(3R,11Z,14Z)-3-hydroxyicosadienoyl-coenzyme A	MNTSLNSVZACNCX-JPDDAYGWSA-N	C41H70N7O18P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,11Z,14Z)-3-hydroxyicosa-11,14-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CCCCC\\C=C/C\\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,27-30,34-36,40,49,52-53H,4-7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b9-8-,12-11-/t29-,30-,34-,35-,36+,40-/m1/s1		chebi:15456	chebi:51006	chebi:20060	chebi:33184		formula	C41H70N7O18P3S
chebi:76215				lacceroic acid		ICAIHSUWWZJGHD-UHFFFAOYSA-N	dotriacontanoic acid	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	Lacceric acid	C32:0	InChI=1S/C32H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h2-31H2,1H3,(H,33,34)	C32H64O2	480.84940		chebi:27283	chebi:39418		wikipedia	Lacceroic_acid;	;formula	C32H64O2;	;lipid_maps_instance	LMFA01010032;	;cas	3625-52-3;	;reaxys	1715878;	;metacyc	CPD-8463
chebi:127306				2-fluoro-N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]benzamide		C1=CC=C(C=C1)[C@@H]2[C@@H](N[C@H]2CO)CNC(=O)C3=CC=CC=C3F	QSYXNOBPTNDWJS-YESZJQIVSA-N	314.355	InChI=1S/C18H19FN2O2/c19-14-9-5-4-8-13(14)18(23)20-10-15-17(16(11-22)21-15)12-6-2-1-3-7-12/h1-9,15-17,21-22H,10-11H2,(H,20,23)/t15-,16-,17+/m0/s1	C18H19FN2O2				lincs	LSM-38866;	;formula	C18H19FN2O2
chebi:85311				poly[(1->4)-beta-D-mannuronate]		(C6H7O6)nH2O	0.0	(1->4)-beta-D-mannuronate		chebi:62196	chebi:33721		formula	(C6H7O6)nH2O
chebi:88416				PI(16:0/22:2(13Z,16Z))		PIno(16:0/22:2)	PI(16:0/22:2)	Phosphatidylinositol(16:0/22:2w6)	PI(16:0/22:2n6)	PI(38:2)	C47H87O13P	InChI=1S/C47H87O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,39,42-47,50-54H,3-10,12,14-16,19-38H2,1-2H3,(H,55,56)/b13-11-,18-17-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	1-Hexadecanoyl-2-(13Z,16Z-docosadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(16:0/22:2n6)	[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-(hexadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	Phosphatidylinositol(16:0/22:2)	Phosphatidylinositol(38:2)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	PIno(38:2)	LVTHUJDMZSSKKX-HOPZLNLWSA-N	PI(16:0/22:2w6)	891.161	1-Palmitoyl-2-docosadienoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(16:0/22:2n6)	PIno(16:0/22:2w6)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09791;	;metacyc	Phosphatidylinositols;	;formula	C47H87O13P;	;pmid	20671299
chebi:86252				1-octadecyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine		PC(O-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	QBZALASVZLFAHF-KYPHJRDXSA-N	InChI=1S/C48H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,29,31,35,37,47H,6-7,9,11-13,15,17-19,21,23-24,27-28,30,32-34,36,38-46H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,31-29-,37-35-/t47-/m1/s1	C48H86NO7P	(2R)-2-{[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy}-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	820.17270	CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC		chebi:36702	chebi:64533		hmdb	HMDB13422;	;formula	C48H86NO7P;	;lipid_maps_instance	LMGP01020110
chebi:10099				N-[(benzyloxy)carbonyl]-L-tyrosyl-N-hydroxy-L-leucinamide		C23H29N3O6	Cbz-Tyr-Leu-NHOH	Z-L-Tyr-L-Leu-NHOH	Benzyloxycarbonyl-Tyr-Leu-NHOH	N-[(benzyloxy)carbonyl]-L-tyrosyl-N-hydroxy-L-leucinamide	InChI=1S/C23H29N3O6/c1-15(2)12-19(22(29)26-31)24-21(28)20(13-16-8-10-18(27)11-9-16)25-23(30)32-14-17-6-4-3-5-7-17/h3-11,15,19-20,27,31H,12-14H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)/t19-,20-/m0/s1	N-[(benzyloxy)carbonyl]-L-tyrosyl-L-leucine hydroxamic acid	CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)NO	Z-Tyr-Leu-NHOH	YBHTVSIBHATTHP-PMACEKPBSA-N	443.49290		chebi:46761		kegg	C02203;	;formula	C23H29N3O6
chebi:79217				N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide		C35H57N3O26R2	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]2CO)[C@H](O)[C@H]1O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O	ganglioside GM2		chebi:36541		pmid	1601877;	;formula	C35H57N3O26R2
chebi:126146				1-[(3R,9R,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C33H48Cl2N4O5	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC(=C(C=C3)Cl)Cl	HKSFCOHXYYHSIL-WLCCTRHUSA-N	InChI=1S/C33H48Cl2N4O5/c1-21(2)36-33(42)37-26-11-13-30-27(16-26)32(41)39(23(4)20-40)17-22(3)31(43-14-8-7-9-24(5)44-30)19-38(6)18-25-10-12-28(34)29(35)15-25/h10-13,15-16,21-24,31,40H,7-9,14,17-20H2,1-6H3,(H2,36,37,42)/t22-,23+,24+,31-/m0/s1	651.665		chebi:24995		lincs	LSM-37713;	;formula	C33H48Cl2N4O5
chebi:130242				LSM-41791		InChI=1S/C22H24N2O4S/c1-2-6-16-9-11-17(12-10-16)22-19-13-23(14-21(26)24(19)20(22)15-25)29(27,28)18-7-4-3-5-8-18/h2-12,19-20,22,25H,13-15H2,1H3/t19-,20-,22-/m1/s1	GMPJODBFNFLBBI-KCZVDYSFSA-N	412.504	CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4	C22H24N2O4S				lincs	LSM-41791;	;formula	C22H24N2O4S
chebi:85974				edoxaban tosylate hydrate		InChI=1S/C24H30ClN7O4S.C7H8O3S.H2O/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23;1-6-2-4-7(5-3-6)11(8,9)10;/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34);2-5H,1H3,(H,8,9,10);1H2/t13-,15-,17+;;/m0../s1	4-methylbenzene-1-sulfonic acid--N(1)-(5-chloropyridin-2-yl)-N(2)-{(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl}ethanediamide--water (1/1/1)	O.Cc1ccc(cc1)S(O)(=O)=O.CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1	edoxaban	LIXIANA	C31H40ClN7O8S2	PSMMNJNZVZZNOI-SJILXJHISA-N	Edoxaban tosylate monohydrate	SAVAYSA	Edoxaban tosilate hydrate	738.27400				wikipedia	Edoxaban;	;cas	1229194-11-9;	;kegg	D09546;	;pmid	25853577	25179572	25336863	25855704;	;formula	C31H40ClN7O8S2
chebi:101662				1-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-methoxyphenyl)urea		CN1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)OC	OQZDFPDHTDCUCP-GUAAGHCTSA-N	C27H34N4O6	510.583	InChI=1S/C27H34N4O6/c1-30-9-11-31(12-10-30)25(33)15-20-14-22-21-13-18(5-8-23(21)37-26(22)24(16-32)36-20)29-27(34)28-17-3-6-19(35-2)7-4-17/h3-8,13,20,22,24,26,32H,9-12,14-16H2,1-2H3,(H2,28,29,34)/t20-,22-,24+,26+/m1/s1				lincs	LSM-13025;	;formula	C27H34N4O6
chebi:96157				(2R)-4-[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-3-butyn-2-ol		562.722	C32H38N2O5S	InChI=1S/C32H38N2O5S/c1-23-19-34(24(2)22-35)40(37,38)32-17-14-26(11-10-25(3)36)18-30(32)39-31(23)21-33(4)20-27-12-15-29(16-13-27)28-8-6-5-7-9-28/h5-9,12-18,23-25,31,35-36H,19-22H2,1-4H3/t23-,24-,25-,31-/m1/s1	AXBJPSYRCLUHNL-GTEDWBNGSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO				lincs	LSM-7536;	;formula	C32H38N2O5S
chebi:120138				2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]-N-[(4-phenoxyphenyl)methyl]acetamide		455.548	CC(C)NC(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CC(=O)NCC2=CC=C(C=C2)OC3=CC=CC=C3	InChI=1S/C25H33N3O5/c1-17(2)27-25(31)28-22-13-12-21(33-23(22)16-29)14-24(30)26-15-18-8-10-20(11-9-18)32-19-6-4-3-5-7-19/h3-11,17,21-23,29H,12-16H2,1-2H3,(H,26,30)(H2,27,28,31)/t21-,22+,23-/m1/s1	MGIGDAYWWJNGIV-XPWALMASSA-N	C25H33N3O5		chebi:35618		lincs	LSM-31581;	;formula	C25H33N3O5
chebi:101669				3-fluoro-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(3-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4	C30H35FN4O6S	598.688	InChI=1S/C30H35FN4O6S/c1-20-17-35(29(36)13-22-7-6-12-32-16-22)21(2)19-41-27-11-10-24(15-26(27)30(37)34(3)18-28(20)40-4)33-42(38,39)25-9-5-8-23(31)14-25/h5-12,14-16,20-21,28,33H,13,17-19H2,1-4H3/t20-,21+,28+/m0/s1	XXZJPGUPXRETOH-BALWLHIASA-N		chebi:24995		lincs	LSM-13032;	;formula	C30H35FN4O6S
chebi:115923				N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C24H33N3O5S	475.603	InChI=1S/C24H33N3O5S/c1-17-14-26(3)18(2)16-32-22-12-11-19(25-33(29,30)20-9-7-6-8-10-20)13-21(22)24(28)27(4)15-23(17)31-5/h6-13,17-18,23,25H,14-16H2,1-5H3/t17-,18+,23-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C	BXKRIFOMXVJDTH-IXFSTUDKSA-N		chebi:24995		lincs	LSM-27380;	;formula	C24H33N3O5S
chebi:100044				2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide		XLYDKAUYLYXOHP-GBESFXJTSA-N	C21H23N3O4	InChI=1S/C21H23N3O4/c25-14-19-18(24-20(26)11-15-5-4-10-22-13-15)9-8-17(28-19)12-21(27)23-16-6-2-1-3-7-16/h1-10,13,17-19,25H,11-12,14H2,(H,23,27)(H,24,26)/t17-,18-,19+/m0/s1	381.426	C1=CC=C(C=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)CC3=CN=CC=C3		chebi:13248		lincs	LSM-11423;	;formula	C21H23N3O4
chebi:76287				pentachloroethane		C2HCl5	ClC(Cl)C(Cl)(Cl)Cl	CHCl2CCl3	202.29400	EINECS 200-925-1	Cl3CCHCl2	1,1,1,2,2-pentachloro-ethane	ethane pentachloride	CCl3CHCl2	pentalin	1,1,1,2,2-pentachloroethane	InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H	BNIXVQGCZULYKV-UHFFFAOYSA-N				kegg	C19496;	;formula	C2HCl5;	;cas	76-01-7;	;reaxys	1736845;	;pmid	12778204	8637849	2576814	3473034	2916082	5171121	10476437;	;metacyc	PENTACHLOROETHANE
chebi:110968				N-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		589.746	SCSZUZCJLHTTSJ-HIAVRWOZSA-N	InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h6-8,12-15,17,21-23,28,31,34H,9-11,16,18-20H2,1-5H3/t21-,22-,23+,28+/m0/s1	C30H43N3O7S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-22412;	;formula	C30H43N3O7S
chebi:53348				benzenesulfonates		benzenesulfonates		chebi:22713		
chebi:106972				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C36H48N4O5	616.791	NYAGJJIVOVZRJD-RRRPKEFSSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	InChI=1S/C36H48N4O5/c1-26-22-40(27(2)25-41)36(43)32-21-31(38-35(42)20-29-11-6-5-7-12-29)13-14-33(32)45-28(3)10-8-9-19-44-34(26)24-39(4)23-30-15-17-37-18-16-30/h5-7,11-18,21,26-28,34,41H,8-10,19-20,22-25H2,1-4H3,(H,38,42)/t26-,27-,28-,34+/m0/s1		chebi:24995		lincs	LSM-18326;	;formula	C36H48N4O5
chebi:48828		chebi:23337	chebi:48827		cobalt(2+)		cobalt(II) cation	COBALT (II) ION	[Co++]	cobaltous ion	Cobalt(2+)	58.93320	Co2+	Co	cobalt(2+)	XLJKHNWPARRRJB-UHFFFAOYSA-N	Co(2+)	InChI=1S/Co/q+2	Co(II)	cobalt(2+) ion		chebi:23336		cas	22541-53-3;	;pdbechem	CO;	;kegg	C00175;	;gmelin	6853;	;formula	58.93320	Co
chebi:102517				5-carboxy-2'-deoxyuridine 5'-monophosphate		352.192	5-carboxy-2'-deoxyuridine 5'-phosphate	5-carboxy-2'-deoxyuridine 5'-(dihydrogen phosphate)	InChI=1S/C10H13N2O10P/c13-5-1-7(22-6(5)3-21-23(18,19)20)12-2-4(9(15)16)8(14)11-10(12)17/h2,5-7,13H,1,3H2,(H,15,16)(H,11,14,17)(H2,18,19,20)/t5-,6+,7+/m0/s1	YJPIHSPFORSHEC-RRKCRQDMSA-N	C10H13N2O10P	5-carboxy-dUMP	[C@@H]1(N2C(NC(=O)C(=C2)C(=O)O)=O)O[C@H](COP(O)(=O)O)[C@H](C1)O		chebi:36995	chebi:33859		pmid	22817898;	;formula	C10H13N2O10P
chebi:112505				2-amino-3-hydroxy-4-methylbenzoyl-AMP		InChI=1S/C18H21N6O9P/c1-7-2-3-8(10(19)12(7)25)18(28)33-34(29,30)31-4-9-13(26)14(27)17(32-9)24-6-23-11-15(20)21-5-22-16(11)24/h2-3,5-6,9,13-14,17,25-27H,4,19H2,1H3,(H,29,30)(H2,20,21,22)/t9-,13-,14-,17-/m1/s1	5'-O-{[(2-amino-3-hydroxy-4-methylbenzoyl)oxy](hydroxy)phosphoryl}adenosine	496.369	LDDGYUIUMXQXGN-KRQFVHPKSA-N	P(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1O)O)(OC(=O)C4=CC=C(C(=C4N)O)C)(=O)O	3-hydroxy-4-methylanthraniloyl-AMP	2-amino-3-hydroxy-4-methylbenzoyladenylate	C18H21N6O9P		chebi:37021		pmid	21612226;	;reaxys	21433371;	;formula	C18H21N6O9P;	;metacyc	CPD-18448
chebi:107244				N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-thiophenecarboxamide		GBTHDCJMNYIKOS-UHFFFAOYSA-N	367.470	CN(C)S(=O)(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC=CS3	InChI=1S/C14H13N3O3S3/c1-17(2)23(19,20)9-5-6-10-12(8-9)22-14(15-10)16-13(18)11-4-3-7-21-11/h3-8H,1-2H3,(H,15,16,18)	C14H13N3O3S3				lincs	LSM-18598;	;formula	C14H13N3O3S3
chebi:66196				Tasumatrol I(rel)		[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]34CCC(C)=C3[C@@](O)(C(=O)OC4(C)C)[C@]1(C)[C@@H](O)C[C@H](O)[C@@]2(O)COC(C)=O	IUKATXUBIOVCFH-YQAZJIHBSA-N	InChI=1S/C29H36O10/c1-15-11-12-27-20(15)29(36,24(34)39-25(27,3)4)26(5)18(31)13-19(32)28(35,14-37-16(2)30)21(26)22(27)38-23(33)17-9-7-6-8-10-17/h6-10,18-19,21-22,31-32,35-36H,11-14H2,1-5H3/t18-,19-,21-,22-,26+,27-,28-,29+/m0/s1	544.59010	C29H36O10		chebi:36054		formula	C29H36O10
chebi:17457		chebi:11324	chebi:19150	chebi:753		14'-apo-beta-carotenal		beta-apo-14'-carotenal	310.47300	[H]C(=O)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C	14'-apo-beta-Carotenal	14'-apo-beta,psi-carotenal	C22H30O	14'-apo-beta-carotenal	14'-apo-beta-caroten-14'-al	NGISIFNAHMKVQR-SSRYJDFZSA-N	InChI=1S/C22H30O/c1-18(10-6-7-17-23)11-8-12-19(2)14-15-21-20(3)13-9-16-22(21,4)5/h6-8,10-12,14-15,17H,9,13,16H2,1-5H3/b7-6+,11-8+,15-14+,18-10+,19-12+		chebi:51688	chebi:23041		beilstein	2056663;	;cas	6985-27-9;	;kegg	C06734;	;formula	C22H30O
chebi:96045				(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C28H39N3O5/c1-19-15-31(20(2)18-32)28(33)24-13-22(23-7-5-6-8-25(23)34-4)14-29-27(24)36-26(19)17-30(3)16-21-9-11-35-12-10-21/h5-8,13-14,19-21,26,32H,9-12,15-18H2,1-4H3/t19-,20-,26-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)CC4CCOCC4)[C@H](C)CO	BVGZNQUUZDWJPB-XMERXJNXSA-N	C28H39N3O5	497.627				lincs	LSM-7424;	;formula	C28H39N3O5
chebi:8634				Pukateine		Pukateine	295.333	C18H17NO3	IKMXUUHNYQWZBC-GFCCVEGCSA-N	InChI=1S/C18H17NO3/c1-19-6-5-11-8-14-18(22-9-21-14)17-15(11)12(19)7-10-3-2-4-13(20)16(10)17/h2-4,8,12,20H,5-7,9H2,1H3/t12-/m1/s1	CN1CCc2cc3OCOc3c-3c2[C@H]1Cc1cccc(O)c-31				cas	81-67-4;	;kegg	C09613;	;knapsack	C00001908;	;formula	C18H17NO3
chebi:84716				beta-D-glucosyl-N-hexadecanoylsphingosine		InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/b29-27+/t33-,34+,35+,37+,38-,39+,40+/m0/s1	beta-D-glucosyl-N-palmitoylsphinganine	GlcCer(d18:1/16:0)	N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]hexadecanamide	VJLLLMIZEJJZTE-NNTBDIJYSA-N	C40H77NO8	N-(hexadecanoyl)-1-beta-glucosyl-sphing-4-enine	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	700.04130		chebi:22801		formula	C40H77NO8;	;lipid_maps_instance	LMSP0501AA03
chebi:115228				1-(2-fluorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C	C24H31FN4O4	458.527	InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-11-17(27-24(31)28-20-8-6-5-7-19(20)25)9-10-18(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16-,22+/m1/s1	YXLXBGWRVYMONT-MCFFVMPBSA-N		chebi:24995		lincs	LSM-26686;	;formula	C24H31FN4O4
chebi:99969				2-[(2R,4aS,12aS)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyphenyl)acetamide		XMFATHMNUBILAV-GTCCEBARSA-N	C24H29N3O7S	InChI=1S/C24H29N3O7S/c1-27-19-10-9-16(13-23(28)25-18-6-4-5-7-21(18)32-2)34-22(19)14-33-20-11-8-15(26-35(3,30)31)12-17(20)24(27)29/h4-8,11-12,16,19,22,26H,9-10,13-14H2,1-3H3,(H,25,28)/t16-,19+,22-/m1/s1	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)NC4=CC=CC=C4OC	503.570		chebi:35358		lincs	LSM-11348;	;formula	C24H29N3O7S
chebi:40935				(S)-3-aminoadipic acid		(3S)-3-aminohexanedioic acid	C6H11NO4	L-3-aminoadipic acid	bAad	N[C@@H](CCC(O)=O)CC(O)=O	InChI=1S/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1	161.15580	XABCFXXGZPWJQP-BYPYZUCNSA-N		chebi:64303		pdbechem	B3E;	;reaxys	6288728;	;formula	C6H11NO4
chebi:112401				3-[4-(5-pentyl-2-pyridinyl)phenyl]-2-propenamide		C19H22N2O	InChI=1S/C19H22N2O/c1-2-3-4-5-16-8-12-18(21-14-16)17-10-6-15(7-11-17)9-13-19(20)22/h6-14H,2-5H2,1H3,(H2,20,22)	YALIPMYQZOWTDL-UHFFFAOYSA-N	CCCCCC1=CN=C(C=C1)C2=CC=C(C=C2)C=CC(=O)N	294.391				lincs	LSM-23813;	;formula	C19H22N2O
chebi:28590		chebi:19847	chebi:1342		3'-deoxydihydrostreptomycin 6-phosphate		InChI=1S/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)13(33)11(31)7(4-30)39-18)19(38-5)41-16-8(27-20(22)23)12(32)9(28-21(24)25)17(14(16)34)42-43(35,36)37/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-/m0/s1	C21H42N7O14P	(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-({3,5-dideoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-(hydroxymethyl)-alpha-L-arabinofuranosyl}oxy)-3,6-dihydroxycyclohexyl dihydrogen phosphate	3'-Deoxydihydrostreptomycin 6-phosphate	LJIOWVLIRDRGSB-MLIDHZNVSA-N	CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](CO)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N	647.57072				kegg	C01266;	;formula	C21H42N7O14P
chebi:128977				N-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		InChI=1S/C37H47Cl2N3O5/c1-25-21-42(26(2)24-43)37(45)31-20-30(40-36(44)19-28-11-6-5-7-12-28)14-16-34(31)47-27(3)10-8-9-17-46-35(25)23-41(4)22-29-13-15-32(38)33(39)18-29/h5-7,11-16,18,20,25-27,35,43H,8-10,17,19,21-24H2,1-4H3,(H,40,44)/t25-,26+,27-,35+/m0/s1	QWTHGLUFUCUWTA-BTHRYZMCSA-N	684.693	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl	C37H47Cl2N3O5		chebi:24995		lincs	LSM-40529;	;formula	C37H47Cl2N3O5
chebi:78060				docosahexaenoate		[O-]C([*])=O	C22H31O2	327.4803		chebi:76567	chebi:57560		formula	C22H31O2
chebi:124455				1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C26H33F3N4O6S/c1-16-13-33(17(2)15-34)24(35)12-18-11-21(31-40(4,37)38)9-10-22(18)39-23(16)14-32(3)25(36)30-20-7-5-19(6-8-20)26(27,28)29/h5-11,16-17,23,31,34H,12-15H2,1-4H3,(H,30,36)/t16-,17-,23-/m1/s1	C26H33F3N4O6S	586.626	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	ULBVSTNRUTTXDI-SEPYTNNBSA-N		chebi:35358		lincs	LSM-35897;	;formula	C26H33F3N4O6S
chebi:17847		chebi:1816	chebi:20352	chebi:44726	chebi:11981		p-cresol		P-CRESOL	p-Kresol	paracresol	108.13782	InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3	4-methylphenol	p-Cresol	4-Cresol	4-Methylphenol	4-Hydroxytoluene	1-hydroxy-4-methylbenzene	Cc1ccc(O)cc1	p-tolyl alcohol	IWDCLRJOBJJRNH-UHFFFAOYSA-N	C7H8O	p-methylphenol		chebi:25399		wikipedia	P-cresol;	;um-bbd_compid	c0127;	;pdbechem	PCR;	;kegg	C01468;	;formula	C7H8O;	;cas	106-44-5;	;metacyc	CPD-108;	;knapsack	C00002645;	;pmid	17660685	12427124;	;beilstein	1305151;	;hmdb	HMDB01858;	;gmelin	2779;	;drugbank	DB01688;	;reaxys	1305151
chebi:31501				dimorpholamine		Dimorpholamine	C20H38N4O4				cas	119-48-2;	;kegg	D01607;	;formula	C20H38N4O4
chebi:96648				N-[[(2R,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		KFBFJFZZVCOITQ-BXWFABGCSA-N	447.526	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)(C)O)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO	C23H33N3O6	InChI=1S/C23H33N3O6/c1-15-11-26(16(2)13-27)22(29)18-9-17(7-8-23(3,4)30)10-24-21(18)32-19(15)12-25(5)20(28)14-31-6/h9-10,15-16,19,27,30H,11-14H2,1-6H3/t15-,16-,19-/m0/s1		chebi:35618		lincs	LSM-8027;	;formula	C23H33N3O6
chebi:18390		chebi:12949	chebi:20947	chebi:24141	chebi:5258	chebi:12947		N-acyl-beta-D-galactosylsphingosine		1-O-D-galactopyranosyl-2-N-acylsphingosine	beta-GalCer	Galactosylceramide	D-Galactosylceramide	N-acyl-beta-D-galactosyl-sphing-4-enine	C(=C/CCCCCCCCCCCCC)\\[C@@H](O)[C@@H](NC(=O)*)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O	GalC	C25H46NO8R	beta-galactosyl-(1->1)-ceramide	Cerebroside	Galactocerebroside	ganglioside GL1b	488.636	galactocerebrosides	1-O-beta-D-galactopyranosylceramide	D-Galactosyl-N-acylsphingosine		chebi:83866		kegg	G11121	C02686;	;pmid	16083805	1620344	27485170	8866432;	;formula	488.636	C25H46NO8R
chebi:100450				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[[oxo-(propan-2-ylamino)methyl]amino]ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide		398.541	CC(C)NC(=O)NCC[C@@H]1CC[C@H]([C@H](O1)CO)NC(=O)CCN2CCCCC2	JVYCUASVIANWPE-RCCFBDPRSA-N	C20H38N4O4	InChI=1S/C20H38N4O4/c1-15(2)22-20(27)21-10-8-16-6-7-17(18(14-25)28-16)23-19(26)9-13-24-11-4-3-5-12-24/h15-18,25H,3-14H2,1-2H3,(H,23,26)(H2,21,22,27)/t16-,17+,18+/m0/s1				lincs	LSM-11825;	;formula	C20H38N4O4
chebi:131129				(5R,8S)-8-[(4-methoxyphenyl)methyl]-5-phenyl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		C23H26N4O3	COC1=CC=C(C=C1)C[C@@H]2CCC3=CN=NN3COC[C@H](NC2=O)C4=CC=CC=C4	InChI=1S/C23H26N4O3/c1-29-21-11-7-17(8-12-21)13-19-9-10-20-14-24-26-27(20)16-30-15-22(25-23(19)28)18-5-3-2-4-6-18/h2-8,11-12,14,19,22H,9-10,13,15-16H2,1H3,(H,25,28)/t19-,22-/m0/s1	RPEPJDZJYGGDNL-UGKGYDQZSA-N	406.478		chebi:51683		lincs	LSM-42677;	;formula	C23H26N4O3
chebi:63463				baccharis oxide		[H][C@@]12CC[C@]3([H])[C@@]4(C)CC[C@@](C)(CCC=C(C)C)C[C@]4(C)CC[C@@]3(C)[C@@]11CC[C@H](O1)C2(C)C	(2S,4aR,4bR,6aS,8R,10aR,10bR,12aS)-1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-en-1-yl)hexadecahydro-2H-2,4a-epoxychrysene	baccharis oxide	FPGOBAVTXMFTQR-LXERUMJASA-N	C30H50O	426.71740	InChI=1S/C30H50O/c1-21(2)10-9-14-26(5)16-18-28(7)23-12-11-22-25(3,4)24-13-15-30(22,31-24)29(23,8)19-17-27(28,6)20-26/h10,22-24H,9,11-20H2,1-8H3/t22-,23+,24-,26+,27-,28+,29+,30+/m0/s1				reaxys	19099090	1595725;	;formula	C30H50O;	;pmid	18850716
chebi:47981				S-acylpantetheine 4'-phosphate(2-)		C12H20N2O8PSR	383.33500	CC(C)(COP([O-])([O-])=O)C(O)C(=O)NCCC(=O)NCCSC([*])=O	N-[2-(acylsulfanyl)ethyl]-N(3)-[2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-beta-alaninamide		chebi:26073		formula	C12H20N2O8PSR
chebi:120472				(2S)-2-[[(3,5-dimethoxyphenyl)-oxomethyl]amino]-3-methylbutanoic acid [2-oxo-2-(4-propan-2-ylanilino)ethyl] ester		456.532	CC(C)C1=CC=C(C=C1)NC(=O)COC(=O)[C@H](C(C)C)NC(=O)C2=CC(=CC(=C2)OC)OC	InChI=1S/C25H32N2O6/c1-15(2)17-7-9-19(10-8-17)26-22(28)14-33-25(30)23(16(3)4)27-24(29)18-11-20(31-5)13-21(12-18)32-6/h7-13,15-16,23H,14H2,1-6H3,(H,26,28)(H,27,29)/t23-/m0/s1	C25H32N2O6	NEZVXQGPXYPDSG-QHCPKHFHSA-N		chebi:23643		lincs	LSM-31915;	;formula	C25H32N2O6
chebi:124330				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		InChI=1S/C31H43N3O5/c1-21-17-34(22(2)20-35)31(37)27-16-25(32-30(36)24-8-6-5-7-9-24)12-15-28(27)39-29(21)19-33(3)18-23-10-13-26(38-4)14-11-23/h10-16,21-22,24,29,35H,5-9,17-20H2,1-4H3,(H,32,36)/t21-,22+,29+/m0/s1	C31H43N3O5	537.691	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO	QQQKJHRAECATSB-DKGMKSHISA-N				lincs	LSM-35772;	;formula	C31H43N3O5
chebi:119438				LSM-30887		InChI=1S/C33H36FN3O4/c1-21-17-37(22(2)19-38)33(40)31-30(27-11-7-8-12-28(27)36(31)4)26-10-6-5-9-24(26)20-41-29(21)18-35(3)32(39)23-13-15-25(34)16-14-23/h5-16,21-22,29,38H,17-20H2,1-4H3/t21-,22+,29-/m0/s1	C33H36FN3O4	RTAWYMNQWKWMFE-KERYWQKISA-N	557.656	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:46867		lincs	LSM-30887;	;formula	C33H36FN3O4
chebi:106248				(2R,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@H]1CN(C)CC4CCOCC4)[C@H](C)CO	C27H36FN3O4	IPGCYDACBMVSLM-CEYNDMKZSA-N	InChI=1S/C27H36FN3O4/c1-18-14-31(19(2)17-32)27(33)24-12-22(21-5-4-6-23(28)11-21)13-29-26(24)35-25(18)16-30(3)15-20-7-9-34-10-8-20/h4-6,11-13,18-20,25,32H,7-10,14-17H2,1-3H3/t18-,19+,25-/m0/s1	485.592				lincs	LSM-17609;	;formula	C27H36FN3O4
chebi:24326				glutaramic acid		131.12990	glutaric acid monoamide	NC(=O)CCCC(O)=O	4-carboxybutyramide	4-carbamoylbutanoic acid	C5H9NO3	glutaramic acid	4-carbamoylbutyric acid	InChI=1S/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)	5-amino-5-oxopentanoic acid	GTFMAONWNTUZEW-UHFFFAOYSA-N	4-(aminocarbonyl)butanoic acid		chebi:35735		cas	25335-74-4;	;beilstein	1759038;	;reaxys	1759038;	;formula	C5H9NO3
chebi:88219				TTT-3002		DCAYZGCTSXLIHO-FYCNXDEQSA-N	C27H23N5O3	N12C=3C=4N(C=5C=CC=CC5C4C6=C(C3C7=C1C=CC=C7)C(NC6)=O)[C@@]8(O[C@]2(C[C@]8(N)C(=O)NC)[H])C	TTT 3002	(5R,6R,8S)-6-amino-N,5-dimethyl-13-oxo-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxamide	465.504	InChI=1S/C27H23N5O3/c1-26-27(28,25(34)29-2)11-18(35-26)31-16-9-5-3-7-13(16)20-21-15(12-30-24(21)33)19-14-8-4-6-10-17(14)32(26)23(19)22(20)31/h3-10,18H,11-12,28H2,1-2H3,(H,29,34)(H,30,33)/t18-,26+,27-/m0/s1	TTT3002		chebi:74222	chebi:73080	chebi:29347		pmid	25060518	23065705	24408321;	;formula	C27H23N5O3
chebi:107037				1-[5-(2-furanylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-2-(4-methoxyphenyl)ethanone		InChI=1S/C22H20N4O3/c1-28-18-11-9-16(10-12-18)14-20(27)26-22(23-15-19-8-5-13-29-19)24-21(25-26)17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H,23,24,25)	C22H20N4O3	388.420	COC1=CC=C(C=C1)CC(=O)N2C(=NC(=N2)C3=CC=CC=C3)NCC4=CC=CO4	CJJOUVXDKSMTCH-UHFFFAOYSA-N				lincs	LSM-18391;	;formula	C22H20N4O3
chebi:126395				(6R,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		423.549	InChI=1S/C25H33N3O3/c1-17(2)6-5-7-18-10-12-19(13-11-18)24-21-14-27(15-23(30)28(21)22(24)16-29)25(31)26-20-8-3-4-9-20/h10-13,17,20-22,24,29H,3-4,6,8-9,14-16H2,1-2H3,(H,26,31)/t21-,22-,24+/m0/s1	CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4CCCC4	VYSPFUUZGAOWHP-WPFOTENUSA-N	C25H33N3O3				lincs	LSM-37960;	;formula	C25H33N3O3
chebi:2629				Ambrosin		IFXGCKRDLITNAU-JHSUYXJUSA-N	C15H18O3	246.302	C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]2(C)[C@H]1C=CC2=O	Ambrosin	InChI=1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1		chebi:37667		cas	509-93-3;	;kegg	C09292;	;knapsack	C00003210;	;formula	C15H18O3
chebi:95082				2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide		InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1	CCNC(=O)C[C@H]1C2=NN=C(N2C3=C(C=C(C=C3)OC)C(=N1)C4=CC=C(C=C4)Cl)C	C22H22ClN5O2	423.896	AAAQFGUYHFJNHI-SFHVURJKSA-N				lincs	LSM-6334;	;formula	C22H22ClN5O2
chebi:120594				3-[(4-ethoxyphenoxy)methyl]-N,N-diethylbenzamide		ASYZTKCBDLULEQ-UHFFFAOYSA-N	C20H25NO3	InChI=1S/C20H25NO3/c1-4-21(5-2)20(22)17-9-7-8-16(14-17)15-24-19-12-10-18(11-13-19)23-6-3/h7-14H,4-6,15H2,1-3H3	327.418	CCN(CC)C(=O)C1=CC(=CC=C1)COC2=CC=C(C=C2)OCC		chebi:22702		lincs	LSM-32037;	;formula	C20H25NO3
chebi:88867				Prop-2-enylcyclohexane		C9H16	124.224	prop-2-en-1-ylcyclohexane	KVOZXXSUSRZIKD-UHFFFAOYSA-N	InChI=1S/C9H16/c1-2-6-9-7-4-3-5-8-9/h2,9H,1,3-8H2	C=CCC1CCCCC1				hmdb	HMDB61920;	;pmid	24421258;	;formula	C9H16
chebi:36439				alpha'-angelica lactone		5-methylenedihydrofuran-2(3H)-one	dihydro-5-methylenefuran-2(3H)-one	C5H6O2	InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h1-3H2	98.09994	C=C1CCC(=O)O1	gamma-methylene-gamma-butyrolactone	SIFBVNDLLGPEKT-UHFFFAOYSA-N		chebi:37581	chebi:22950		cas	10008-73-8;	;beilstein	1560870;	;formula	C5H6O2
chebi:65349				mirabegron		Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1	InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1	mirabegron	396.50600	2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl)phenyl]acetamide	Myrbetriq	PBAPPPCECJKMCM-IBGZPJMESA-N	C21H24N4O2S		chebi:29347	chebi:23981		kegg	D09535;	;formula	C21H24N4O2S;	;cas	223673-61-8;	;patent	EP1559427	EP2119700;	;pmid	21142693	22734512	21510978	22384458	22411211	22821779	22687876	22269146	22317789	22430195	22734513	22691895	22509825	20878594;	;reaxys	11023250
chebi:91674				2-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-3-methylbutanoic acid		InChI=1S/C15H14BrNO3S2/c1-8(2)12(14(19)20)17-13(18)11(22-15(17)21)7-9-3-5-10(16)6-4-9/h3-8,12H,1-2H3,(H,19,20)	COHIEJLWRGREHV-UHFFFAOYSA-N	C15H14BrNO3S2	400.313	CC(C)C(C(=O)O)N1C(=O)C(=CC2=CC=C(C=C2)Br)SC1=S				lincs	LSM-1513;	;formula	C15H14BrNO3S2
chebi:120934				LSM-32377		InChI=1S/C29H21N3O4/c33-26(30-20-11-7-17(8-12-20)27-31-22-3-1-2-4-23(22)36-27)16-9-13-21(14-10-16)32-28(34)24-18-5-6-19(15-18)25(24)29(32)35/h1-14,18-19,24-25H,15H2,(H,30,33)	C1C2C=CC1C3C2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)NC5=CC=C(C=C5)C6=NC7=CC=CC=C7O6	GBAMHVNDWHYNBF-UHFFFAOYSA-N	C29H21N3O4	475.496		chebi:22702		lincs	LSM-32377;	;formula	C29H21N3O4
chebi:4982				Fastigilin B		Fastigilin B	InChI=1S/C20H26O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10-12,15-18,23H,1-5H3/t10-,11-,12-,15+,16+,17-,18-,20-/m0/s1	DLISCHVYLYGCNV-HJDABSCOSA-N	362.418	C[C@H]1[C@@H]2[C@H](OC1=O)[C@H](O)[C@@H](C)[C@@H]1C=CC(=O)[C@@]1(C)[C@H]2OC(=O)C=C(C)C	C20H26O6		chebi:37667		cas	6995-11-5;	;kegg	C09451;	;knapsack	C00003284;	;formula	C20H26O6
chebi:59159				beta-terpinene		SCWPFSIZUZUCCE-UHFFFAOYSA-N	4-methylidene-1-(propan-2-yl)cyclohexene	136.23400	p-Mentha-1(7),3-diene	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h6,8H,3-5,7H2,1-2H3	menthadiene-1(7),3	CC(C)C1=CCC(=C)CC1	C10H16				beilstein	1850801;	;cas	99-84-3;	;pmid	16780354;	;formula	C10H16;	;reaxys	1850801
chebi:44251				N-[(1S)-1-[(\{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl\}amino)carbonyl]-3-(phenylsulfonyl)]morpholine-4-carboxamide		N-[(1S)-1-[({(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}AMINO)CARBONYL]-3-(PHENYLSULFONYL)PROPYL]MORPHOLINE-4-CARBOXAMIDE	[H]N(C(=O)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])S(=O)(=O)c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])S(=O)(=O)c1c([H])c([H])c([H])c([H])c1[H]	UBNUVKZLXUKEGC-FIBWVYCGSA-N	N-[(1S)-1-({(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}carbamoyl)-3-(phenylsulfonyl)propyl]morpholine-4-carboxamide	InChI=1S/C32H39N3O7S2/c36-31(30(34-32(37)35-20-22-42-23-21-35)19-25-44(40,41)29-14-8-3-9-15-29)33-27(17-16-26-10-4-1-5-11-26)18-24-43(38,39)28-12-6-2-7-13-28/h1-15,27,30H,16-25H2,(H,33,36)(H,34,37)/t27-,30-/m0/s1	C32H39N3O7S2	641.80008				pdbechem	MQQ;	;formula	C32H39N3O7S2
chebi:130290				1-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)urea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	VLABVJXETLVVIO-BXOOBUKZSA-N	InChI=1S/C31H43FN4O4/c1-21-17-36(22(2)20-37)30(38)16-24-15-27(34-31(39)33-26-11-9-25(32)10-12-26)13-14-28(24)40-29(21)19-35(3)18-23-7-5-4-6-8-23/h9-15,21-23,29,37H,4-8,16-20H2,1-3H3,(H2,33,34,39)/t21-,22+,29+/m1/s1	554.697	C31H43FN4O4				lincs	LSM-41839;	;formula	C31H43FN4O4
chebi:10448				beta-Vetivone		218.335	InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12H,5-6,8-9H2,1-4H3/t12-,15+/m1/s1	C15H22O	C[C@@H]1CC(=O)C=C(C)[C@@]11CCC(C1)=C(C)C	ISLOGSAEQNKPGG-DOMZBBRYSA-N	beta-Vetivone				cas	18444-79-6;	;kegg	C09745;	;knapsack	C00003199;	;formula	C15H22O
chebi:93564				3-[1-[[1-(4-methylphenyl)cyclopropyl]-oxomethyl]-4-piperidinyl]-5-phenyl-1,3,4-oxadiazol-2-one		C24H25N3O3	CC1=CC=C(C=C1)C2(CC2)C(=O)N3CCC(CC3)N4C(=O)OC(=N4)C5=CC=CC=C5	403.475	WWJKJCDOYFKZBJ-UHFFFAOYSA-N	InChI=1S/C24H25N3O3/c1-17-7-9-19(10-8-17)24(13-14-24)22(28)26-15-11-20(12-16-26)27-23(29)30-21(25-27)18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3		chebi:22160		lincs	LSM-4004;	;formula	C24H25N3O3
chebi:121926				4-thiomorpholinecarbodithioic acid [2-(4-chlorophenyl)-2-oxoethyl] ester		InChI=1S/C13H14ClNOS3/c14-11-3-1-10(2-4-11)12(16)9-19-13(17)15-5-7-18-8-6-15/h1-4H,5-9H2	RKIMPSOYLTWPHX-UHFFFAOYSA-N	331.908	C13H14ClNOS3	C1CSCCN1C(=S)SCC(=O)C2=CC=C(C=C2)Cl		chebi:76224		lincs	LSM-33369;	;formula	C13H14ClNOS3
chebi:18385		chebi:15227	chebi:26941	chebi:9530	chebi:46393		thiamine(1+)		Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	JZRWCGZRTZMZEH-UHFFFAOYSA-N	thiaminium	Vitamin B1	3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium	Antiberiberi factor	265.35574	thiamine(1+) ion	InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1	thiamine	C12H17N4OS	Aneurin	Thiamin	Thiamine				wikipedia	Thiamine;	;lincs	LSM-5996;	;kegg	C00378	D08580;	;formula	C12H17N4OS;	;gmelin	334462;	;beilstein	3595616;	;drugbank	DB00152;	;pdbechem	VIB;	;knapsack	C00000775
chebi:76394				2-nitro-p-phenylenediamine		153.13870	2-nitro-4-aminoaniline	1,4-Diaminonitrobenzol	C.I. 76070	C6H7N3O2	Nc1ccc(N)c(c1)[N+]([O-])=O	HVHNMNGARPCGGD-UHFFFAOYSA-N	1,4-diamino-2-nitrobenzene	2-nitrobenzene-1,4-diamine	2-NPPD	nitro-p-phenylenediamine	2-nitro-4-phenylenediamine	4-amino-2-nitroaniline	2-nitro-1,4-phenylenediamine	2-nitro-1,4-diaminobenzene	2NDB	InChI=1S/C6H7N3O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,7-8H2	2,5-diaminonitrobenzene	o-nitro-p-phenylenediamine	2-nitro-1,4-benzenediamine	CI 76070				cas	5307-14-2;	;kegg	C19385;	;pmid	7327475	7330774	19469988	6827626	2049801	3594688	12799694	9465934	520983	10873714;	;formula	C6H7N3O2;	;reaxys	2210195
chebi:59877				enalaprilat dihydrate		384.42410	enalaprilat	MZYVOFLIPYDBGD-MLZQUWKJSA-N	O.O.C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O	enalprilat hydrate	InChI=1S/C18H24N2O5.2H2O/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13;;/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25);2*1H2/t12-,14-,15-;;/m0../s1	C18H28N2O7	N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-L-proline--water (1/2)	1-(N-((S)-1-carboxy-3-phenylpropyl)-L-alanyl)-L-proline dihydrate	enalprilate hydrate				cas	84680-54-6;	;drugbank	DB00584;	;kegg	D03769;	;formula	C18H28N2O7
chebi:101345				(3S,6aS,8S,10aS)-8-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C21H31N3O6	InChI=1S/C21H31N3O6/c1-23(2)20(26)10-17-7-8-18-19(30-17)13-29-12-15(25)11-24(18)21(27)22-14-5-4-6-16(9-14)28-3/h4-6,9,15,17-19,25H,7-8,10-13H2,1-3H3,(H,22,27)/t15-,17-,18-,19+/m0/s1	421.488	SSPYWNJKRFMGCQ-DSLXNQLJSA-N	CN(C)C(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2C(=O)NC3=CC(=CC=C3)OC)O				lincs	LSM-12710;	;formula	C21H31N3O6
chebi:97842				N-[2-[(2S,5S,6R)-5-(benzylsulfonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide		InChI=1S/C20H30N2O5S/c23-13-19-18(22-28(25,26)14-15-5-2-1-3-6-15)10-9-17(27-19)11-12-21-20(24)16-7-4-8-16/h1-3,5-6,16-19,22-23H,4,7-14H2,(H,21,24)/t17-,18-,19-/m0/s1	FGKXCNJDDMNFOM-FHWLQOOXSA-N	C20H30N2O5S	410.529	C1CC(C1)C(=O)NCC[C@@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)CC3=CC=CC=C3				lincs	LSM-9221;	;formula	C20H30N2O5S
chebi:49013				(2S)-2-hydroxy-3-oxosuccinic acid		InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/t1-/m0/s1	O[C@H](C(O)=O)C(=O)C(O)=O	(2S)-2-hydroxy-3-oxobutanedioic acid	C4H4O6	RMHHUKGVZFVHED-SFOWXEAESA-N	148.07096		chebi:17778		formula	C4H4O6
chebi:57266				(-)-usnic acid(2-)		(S)-usnate	CC(=O)C1=C([O-])C=C2Oc3c(C(C)=O)c(O)c(C)c([O-])c3[C@]2(C)C1=O	InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/p-2/t18-/m1/s1	C18H14O7	WEYVVCKOOFYHRW-GOSISDBHSA-L	(9aS)-4,8-diacetyl-3-hydroxy-2,9a-dimethyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-1,7-diolate	342.29960				metacyc	CPD-7411;	;formula	C18H14O7
chebi:46574				wybutosine		COC(=O)N[C@@H](CCc1c(C)nc2n(C)c3n(cnc3c(=O)n12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)OC	508.48180	QAOHCFGKCWTBGC-QHOAOGIMSA-N	C21H28N6O9	InChI=1S/C21H28N6O9/c1-9-11(6-5-10(19(32)34-3)24-21(33)35-4)27-17(31)13-16(25(2)20(27)23-9)26(8-22-13)18-15(30)14(29)12(7-28)36-18/h8,10,12,14-15,18,28-30H,5-7H2,1-4H3,(H,24,33)/t10-,12+,14+,15+,18+/m0/s1	7-{(3S)-4-methoxy-3-[(methoxycarbonyl)amino]-4-oxobutyl}-4,6-dimethyl-3-(beta-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one	yw		chebi:23003	chebi:25248		pmid	17150819	16005430	20382657	11964003	19717466	21917924	19287006	17727881	21670254	20423905	20972222	16642040;	;formula	C21H28N6O9;	;reaxys	4625655
chebi:50842				norflurazon		4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3(2H)-one	4-chloro-5-(methylamino)-2-(alpha,alpha,alpha-trifluoro-m-tolyl)-3(2H)-pyridazinone	C12H9ClF3N3O	InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3	Solicam	SAN 9789	303.66739	CNc1cnn(-c2cccc(c2)C(F)(F)F)c(=O)c1Cl	NVGOPFQZYCNLDU-UHFFFAOYSA-N	Zorial	4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]-3(2H)-pyridazinone				cas	27314-13-2;	;beilstein	757115;	;kegg	C18874;	;formula	C12H9ClF3N3O;	;patent	BE712832	US3644355
chebi:79688				17-Methyl-18,19-dinor-17alpha-pregna-4,13-dien-3-one		284.43570	HYLSPEVBFQROOR-TVKQPGBESA-N	CC[C@]1(C)CCC2=C1CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12	InChI=1S/C20H28O/c1-3-20(2)11-10-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-9-19(18)20/h12,15-17H,3-11H2,1-2H3/t15-,16+,17+,20+/m0/s1	C20H28O		chebi:35789		kegg	C15170;	;formula	C20H28O
chebi:78269				1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine(1-)		1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphoserine	SVOUGFFDROZBJI-DNALCEECSA-M	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	(2S,8R,14Z,17Z,20Z,23Z)-2-azaniumyl-8-[(octadecanoyloxy)methyl]-5-oxido-10-oxo-4,6,9-trioxa-5-phosphanonacosa-14,17,20,23-tetraen-1-oate 5-oxide	C44H77NO10P	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphoserine(1-)	InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,40-41H,3-10,12,14-16,18,20-21,23,25-27,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b13-11-,19-17-,24-22-,30-28-/t40-,41+/m1/s1	811.05720		chebi:72075		formula	C44H77NO10P
chebi:91584				sulfuric acid [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ester		C[C@]12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O	InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14?,15?,16?,18-/m0/s1	JKKFKPJIXZFSSB-GUZDXLFXSA-N	C18H22O5S	350.431		chebi:16158		lincs	LSM-1389;	;formula	C18H22O5S
chebi:111008				N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		C31H45N3O7S	VOOFHSDUWYITSP-IDCDSMMUSA-N	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-42(5,38)39)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)30(36)17-25-12-7-6-8-13-25/h6-8,12-15,18,22-24,29,32,35H,9-11,16-17,19-21H2,1-5H3/t22-,23-,24+,29-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	603.772		chebi:24995		lincs	LSM-22451;	;formula	C31H45N3O7S
chebi:17455		chebi:21467	chebi:7084	chebi:12428		N-(2,3-dihydroxybenzoyl)-L-serine		OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O	InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/t6-/m0/s1	2,3-Dihydroxy-N-benzoyl-L-serine	N-(2,3-dihydroxybenzoyl)-L-serine	241.19748	N-(2,3-Dihydroxybenzoyl)-L-serine	C10H11NO6	VDTYHTVHFIIEIL-LURJTMIESA-N				pdbechem	DBS;	;kegg	C04204;	;formula	C10H11NO6
chebi:86216				1-eicosanoyl-2-[(13Z)-docosenoyl]-sn-glycero-3-phosphocholine		PC(20:0/22:1w9)	872.28880	GPCho(20:0/22:1n9)	C50H98NO8P	QXFAPNLFOQKMLO-RURDTVAGSA-N	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\\C=C/CCCCCCCC	InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h20,22,48H,6-19,21,23-47H2,1-5H3/b22-20-/t48-/m1/s1	Phosphatidylcholine(20:0/22:1w9)	Phosphatidylcholine(20:0/22:1n9)	GPCho(20:0/22:1w9)	PC(20:0/22:1(13Z))	PC(20:0/22:1n9)	1-Arachidonyl-2-erucoyl-sn-glycero-3-phosphocholine	(2R)-2-{[(13Z)-docos-13-enoyl]oxy}-3-(icosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:66970		hmdb	HMDB08283;	;formula	C50H98NO8P;	;lipid_maps_instance	LMGP01011026
chebi:91188				GS4012		C14H16ClNOS	InChI=1S/C14H15NOS.ClH/c1-16-13-2-4-14(5-3-13)17-11-8-12-6-9-15-10-7-12;/h2-7,9-10H,8,11H2,1H3;1H	C=1C=NC=CC1CCSC=2C=CC(=CC2)OC.Cl	GS-4012	4-{2-[(4-methoxyphenyl)sulfanyl]ethyl}pyridine hydrochloride	GS 4012	4-{2-[(4-methoxyphenyl)sulfanyl]ethyl}pyridin-1-ium chloride	CYZALCLQLHDAEC-UHFFFAOYSA-N	281.802				reaxys	11337303;	;formula	C14H16ClNOS
chebi:28461		chebi:1818	chebi:20354		4-Dedimethyl-6-dehydro-anhydrotetracycline		INUFQOJZVFLXMQ-OWYOPICZSA-N	4-Amino-ATC	Cc1c2C[C@H]3[C@H](N)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)cccc12	4-dedimethyl-6-dehydro-anhydrotetracycline	398.367	InChI=1S/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-25,29H,5,21H2,1H3,(H2,22,28)/t9-,14-,20-/m0/s1	4-Dedimethyl-6-dehydro-anhydrotetracycline	C20H18N2O7				kegg	C06654;	;formula	C20H18N2O7
chebi:9037				Sarracine		YMUQRQKYYOWGPN-SLEGRLQASA-N	337.411	Sarracine	InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4-,13-5-/t14-,15-,16-/m1/s1	C\\C=C(\\C)C(=O)O[C@@H]1CCN2CC[C@H](COC(=O)C(\\CO)=C/C)[C@H]12	C18H27NO5	7-Angelyl-9-sarracinylplatynecine				cas	2492-09-3;	;kegg	C10383;	;knapsack	C00002113;	;formula	C18H27NO5
chebi:114960				N-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-[(1-methyl-2-pyrrolyl)methyl]-1,2,4-triazol-3-yl]thio]acetamide		InChI=1S/C23H22ClN5O2S/c1-28-13-3-4-19(28)14-21-26-27-23(29(21)18-9-11-20(31-2)12-10-18)32-15-22(30)25-17-7-5-16(24)6-8-17/h3-13H,14-15H2,1-2H3,(H,25,30)	C23H22ClN5O2S	CN1C=CC=C1CC2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)NC4=CC=C(C=C4)Cl	467.973	LCWUCLWJFGDLEY-UHFFFAOYSA-N				lincs	LSM-26422;	;formula	C23H22ClN5O2S
chebi:36032				tetracosenoic acid		C24H46O2	C24:1	tetracosenoic acids	tetracosenoic acid	24:1		chebi:25413	chebi:27283	chebi:59202		formula	C24H46O2
chebi:66850				phosphatidylcholine 32:0		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC 32:0	C40H80NO8P	GPCho(32:0)	PC(32:0)	734.03890	phosphatidylcholine(32:0)		chebi:57643		pmid	19956342;	;formula	C40H80NO8P
chebi:57619				CDP-abequose(2-)		531.30230	CDP-abequose dianion	cytidine 5'-[3-(3,6-dideoxy-D-xylo-hexopyranosyl) diphosphate]	CDP-D-abequose	InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,7-,8-,9-,11-,12-,13-,14?/m1/s1	C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O	JHEDABDMLBOYRG-RIGMPVOTSA-L	C15H23N3O14P2				formula	C15H23N3O14P2
chebi:99975				2-[(2S,4aR,12aR)-8-[[(3-methoxyanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-phenylethyl)acetamide		572.653	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC(=CC=C4)OC)CC(=O)NCCC5=CC=CC=C5	UEIQSFPBDLFQGU-BUAQGSAMSA-N	C32H36N4O6	InChI=1S/C32H36N4O6/c1-36-27-13-12-25(19-30(37)33-16-15-21-7-4-3-5-8-21)42-29(27)20-41-28-14-11-23(18-26(28)31(36)38)35-32(39)34-22-9-6-10-24(17-22)40-2/h3-11,14,17-18,25,27,29H,12-13,15-16,19-20H2,1-2H3,(H,33,37)(H2,34,35,39)/t25-,27+,29-/m0/s1				lincs	LSM-11354;	;formula	C32H36N4O6
chebi:70217				Dichotomide IX		C14H11N3O3	CC(=O)c1nc(C(N)=O)c(O)c2c3ccccc3[nH]c12	InChI=1S/C14H11N3O3/c1-6(18)10-11-9(13(19)12(17-10)14(15)20)7-4-2-3-5-8(7)16-11/h2-5,16,19H,1H3,(H2,15,20)	269.25540	SHWLACKWPMLEKI-UHFFFAOYSA-N	1-acetyl-4-hydroxy-9H-pyrido[3,4-b]indole-3-carboxamide				pmid	21090796;	;formula	C14H11N3O3
chebi:120199				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide		OVKJLPKMZNQLNH-KKUQBAQOSA-N	InChI=1S/C28H37N3O4/c32-20-26-25(30-27(33)15-18-31-16-5-2-6-17-31)14-13-24(35-26)19-28(34)29-23-11-9-22(10-12-23)21-7-3-1-4-8-21/h1,3-4,7-12,24-26,32H,2,5-6,13-20H2,(H,29,34)(H,30,33)/t24-,25-,26+/m0/s1	479.612	C28H37N3O4	C1CCN(CC1)CCC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4				lincs	LSM-31642;	;formula	C28H37N3O4
chebi:35002				Testosterone phenylpropionate		17beta-Hydroxyandrost-4-en-3-one 3-phenylpropionate	Testosterone phenylpropionate	C28H36O3	InChI=1S/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3/t22-,23-,24-,25-,27-,28-/m0/s1	420.585	HHSXYDOROIURIP-FEZCWRLCSA-N	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1				cas	1255-49-8;	;kegg	D08574	C14667;	;formula	C28H36O3
chebi:25193				mercuribenzoate		mercuribenzoates		chebi:22718		formula	
chebi:62182				beta-anthropyranosyl-(1->3)-alpha-L-rhamnopyranose		4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose	4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucosyl-(1->3)-alpha-L-rhamnose	4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranose	CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@H]1O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O	JTOGXBLOEOCXMJ-UDKDZGLKSA-N	C18H33NO10	6-deoxy-3-O-{4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranosyl}-alpha-L-mannopyranose	3-O-{4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranosyl}-alpha-L-rhamnopyranose	423.45530	InChI=1S/C18H33NO10/c1-7-10(19-9(20)6-18(3,4)25)12(22)15(26-5)17(28-7)29-14-11(21)8(2)27-16(24)13(14)23/h7-8,10-17,21-25H,6H2,1-5H3,(H,19,20)/t7-,8+,10-,11+,12+,13-,14-,15-,16-,17+/m1/s1	beta-anthrosyl-(1->3)-alpha-L-rhamnose				pmid	19226390;	;formula	C18H33NO10
chebi:94401				magnesium 5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide		KWORUUGOSLYAGD-UHFFFAOYSA-N	713.125	C34H36MgN6O6S2	InChI=1S/2C17H18N3O3S.Mg/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h2*5-8H,9H2,1-4H3;/q2*-1;+2	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.[Mg+2]				lincs	LSM-5087;	;formula	C34H36MgN6O6S2
chebi:58639				5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate		WHKYNCPIXMNTRQ-UHFFFAOYSA-M	InChI=1S/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)/p-1	NC(=O)NC1=NC(=O)NC1(O)C([O-])=O	201.11700	4-(carbamoylamino)-5-hydroxy-2-oxo-2,5-dihydro-1H-imidazole-5-carboxylate	C5H5N4O5	5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate		chebi:35757		beilstein	7820454;	;formula	C5H5N4O5
chebi:100467				N-[(2R,3R)-4-[benzenesulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide		RULZJLKRRRCHIA-HLIPFELVSA-N	InChI=1S/C21H30N4O5S/c1-16(20(30-4)14-24(3)21(27)19-12-22-10-11-23-19)13-25(17(2)15-26)31(28,29)18-8-6-5-7-9-18/h5-12,16-17,20,26H,13-15H2,1-4H3/t16-,17-,20+/m1/s1	C21H30N4O5S	C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@H](CN(C)C(=O)C2=NC=CN=C2)OC	450.554		chebi:35358		lincs	LSM-11841;	;formula	C21H30N4O5S
chebi:130571				1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		InChI=1S/C37H47F3N4O5/c1-25-21-44(26(2)24-45)35(46)32-20-31(42-36(47)41-30-11-6-5-7-12-30)17-18-33(32)49-27(3)10-8-9-19-48-34(25)23-43(4)22-28-13-15-29(16-14-28)37(38,39)40/h5-7,11-18,20,25-27,34,45H,8-10,19,21-24H2,1-4H3,(H2,41,42,47)/t25-,26-,27+,34+/m1/s1	C37H47F3N4O5	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	VEYXNSARLJIJRR-GHVZQYPWSA-N	684.789		chebi:24995		lincs	LSM-42120;	;formula	C37H47F3N4O5
chebi:23365				commelinoid glucuronoarabinoxylan		commelinoid glucuronoarabinoxylans		chebi:24300		
chebi:87141				3-oxocholesta-4,24-dien-26-oyl-CoA		1162.12400	GPXOWXUADRQDFI-MVJCTYHBSA-N	C48H74N7O18P3S	InChI=1S/C48H74N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h9,22,25-27,31-35,38-40,44,58-59H,7-8,10-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/t27-,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1	3-oxocholesta-4,24-dien-26-oyl-coenzyme A	C[C@H](CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C		chebi:52135		metacyc	CPD-13692;	;formula	C48H74N7O18P3S
chebi:35940		chebi:8584	chebi:9585		protirelin		XNSAINXGIQZQOO-SRVKXCTJSA-N	Protirelin	Thyrotropin-releasing factor	Thyrotropic releasing hormone	362.38392	5-oxo-L-prolyl-L-histidyl-L-prolinamide	L-Pyroglutamyl-L-histidyl-L-prolineamide	Thyroliberin	C16H22N6O4	NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1	InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1	TSH-releasing hormone	Thyrotropin releasing hormone	Thyrotropic-releasing factor	TSH-releasing factor	TRH		chebi:25905	chebi:47923		wikipedia	Protirelin;	;cas	24305-27-9;	;kegg	D00176	C03958;	;hmdb	HMDB05763;	;formula	C16H22N6O4	362.38392;	;beilstein	903432;	;pmid	14087521	4985794;	;reaxys	903432
chebi:112457				3-(2,4-dimethoxyphenyl)-1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		BYLZCNPQXPGOCE-PMAPCBKXSA-N	518.607	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)[C@H](C)CO	C25H38N6O6	InChI=1S/C25H38N6O6/c1-17-13-30(18(2)15-32)24(33)7-6-10-31-19(12-26-28-31)16-37-23(17)14-29(3)25(34)27-21-9-8-20(35-4)11-22(21)36-5/h8-9,11-12,17-18,23,32H,6-7,10,13-16H2,1-5H3,(H,27,34)/t17-,18-,23-/m1/s1		chebi:24995		lincs	LSM-23869;	;formula	C25H38N6O6
chebi:115965				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC)C	C24H39N3O4	433.585	COGTYPOCQQQYGQ-NPPFBWRTSA-N	InChI=1S/C24H39N3O4/c1-7-9-23(28)25-19-10-11-21-20(13-19)24(29)26(5)15-22(30-6)17(3)14-27(12-8-2)18(4)16-31-21/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,25,28)/t17-,18-,22+/m0/s1		chebi:24995		lincs	LSM-27421;	;formula	C24H39N3O4
chebi:49983				3-aminoalaninate		3-aminoalaninate	NCC(N)C([O-])=O	C3H7N2O2	2,3-diaminopropanoate	103.09996	InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p-1	PECYZEOJVXMISF-UHFFFAOYSA-M		chebi:33558		formula	C3H7N2O2
chebi:43544				1-acetyl-4-(4-\{4-[(2-ethoxyphenyl)thio]-3-nitrophenyl\}pyridin-2-yl)piperazine		InChI=1S/C25H26N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-11,16-17H,3,12-15H2,1-2H3	[H]c1nc(c([H])c(c1[H])-c1c([H])c([H])c(Sc2c([H])c([H])c([H])c([H])c2OC([H])([H])C([H])([H])[H])c(c1[H])[N+]([O-])=O)N1C([H])([H])C([H])([H])N(C(=O)C([H])([H])[H])C([H])([H])C1([H])[H]	1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYL}PYRIDIN-2-YL)PIPERAZINE	1-acetyl-4-(4-{4-[(2-ethoxyphenyl)sulfanyl]-3-nitrophenyl}pyridin-2-yl)piperazine	GKGJFUXSTSUKPB-UHFFFAOYSA-N	478.56450	C25H26N4O4S				pdbechem	L08;	;formula	C25H26N4O4S
chebi:79273				Delta(4)-dafachronoyl-CoA		3-oxocholest-4-en-26-oyl-coenzyme A	1164.13900	InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/t27-,28?,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1	C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	C48H76N7O18P3S	3-oxocholest-4-en-26-oyl-CoA	Delta(4)-dafachronoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxocholest-4-en-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}	QHTNQHCVKNUPEI-OTVFJGRSSA-N		chebi:52135		formula	C48H76N7O18P3S
chebi:73769				5-aminomethyl-2-thiouridine(1+)		[NH3+]Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O	C10H16N3O5S	InChI=1S/C10H15N3O5S/c11-1-4-2-13(10(19)12-8(4)17)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,1,3,11H2,(H,12,17,19)/p+1/t5-,6-,7-,9-/m1/s1	290.31600	LOEDKMLIGFMQKR-JXOAFFINSA-O	5-ammoniomethyl-2-thiouridine	5-(azaniumylmethyl)-1-(beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one				formula	C10H16N3O5S
chebi:118553				N-[(3,5-difluorophenyl)methyl]-2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(2-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		C22H24F2N2O6S	COC1=CC=CC=C1S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=CC(=C3)F)F	InChI=1S/C22H24F2N2O6S/c1-31-19-4-2-3-5-21(19)33(29,30)26-18-7-6-17(32-20(18)13-27)11-22(28)25-12-14-8-15(23)10-16(24)9-14/h2-10,17-18,20,26-27H,11-13H2,1H3,(H,25,28)/t17-,18-,20+/m1/s1	VAIOXDFGBLKFCW-GGPKGHCWSA-N	482.499		chebi:35358		lincs	LSM-30002;	;formula	C22H24F2N2O6S
chebi:83672				5-PAHSA(1-)		CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC([O-])=O	5-(hexadecanoyloxy)octadecanoate	5-(palmitoyloxy)stearate	QBGKCWKQYJQHJX-UHFFFAOYSA-M	5-(palmitoyloxy)octadecanoate	hexadecanoyl-5-hydroxyoctadecanoate ester	palmitoyl-5-hydroxystearate ester(1-)	C34H65O4	537.87800	InChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31-34(37)38-32(29-27-30-33(35)36)28-25-23-21-19-17-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,35,36)/p-1		chebi:57560		formula	C34H65O4
chebi:83851				1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol		CC(C)(C)C(O)C(Oc1ccc(cc1)-c1ccccc1)n1cncn1	VGPIBGGRCVEHQZ-UHFFFAOYSA-N	InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3	C20H23N3O2	1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol	337.41550		chebi:35618	chebi:35681		formula	C20H23N3O2
chebi:92926				4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid		COC1=CC=CC(=C1)C2=NC(=NO2)C3=CC=C(C=C3)C(=O)O	296.278	NVLITKKXMUDXPW-UHFFFAOYSA-N	C16H12N2O4	InChI=1S/C16H12N2O4/c1-21-13-4-2-3-12(9-13)15-17-14(18-22-15)10-5-7-11(8-6-10)16(19)20/h2-9H,1H3,(H,19,20)				lincs	LSM-3175;	;formula	C16H12N2O4
chebi:69240				sandaracopimaric acid		InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1	Cryptopimaric acid	302.45100	MHVJRKBZMUDEEV-KRFUXDQASA-N	(13alpha)-Pimara-8(14),15-dien-18-oic acid	C20H30O2	Podocarp-8(14)-en-15-oic acid, 13beta-methyl-13-vinyl-	Isodextropimaric acid	delta8(14)-Isopimaric acid	[H][C@]12CC[C@](C)(C=C)C=C1CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)=O				cas	471-74-9;	;pmid	21793559;	;formula	C20H30O2
chebi:48445				N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide		N-[3-hydroxy-2-(7-methoxynaphthalen-1-yl)propyl]propanamide	287.35358	N-[3-Hydroxy-2-(7-methoxy-1-naphtyl)propyl]propanamide	CCC(=O)NCC(CO)c1cccc2ccc(OC)cc12	C17H21NO3	HEPRAZQZDVDTHU-UHFFFAOYSA-N	InChI=1S/C17H21NO3/c1-3-17(20)18-10-13(11-19)15-6-4-5-12-7-8-14(21-2)9-16(12)15/h4-9,13,19H,3,10-11H2,1-2H3,(H,18,20)		chebi:48851		patent	EP1873140;	;formula	C17H21NO3
chebi:119065				N-[(2S,3S,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		InChI=1S/C18H28N2O5/c21-11-16-15(20-18(23)13-5-7-24-8-6-13)4-3-14(25-16)9-17(22)19-10-12-1-2-12/h3-4,12-16,21H,1-2,5-11H2,(H,19,22)(H,20,23)/t14-,15-,16+/m0/s1	LATIXEUUNJKTQG-HRCADAONSA-N	C18H28N2O5	352.426	C1CC1CNC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3CCOCC3				lincs	LSM-30514;	;formula	C18H28N2O5
chebi:112771				[[1-phenyl-3-(3-pyridinyl)-4-pyrazolyl]methylideneamino]thiourea		InChI=1S/C16H14N6S/c17-16(23)20-19-10-13-11-22(14-6-2-1-3-7-14)21-15(13)12-5-4-8-18-9-12/h1-11H,(H3,17,20,23)	C1=CC=C(C=C1)N2C=C(C(=N2)C3=CN=CC=C3)C=NNC(=S)N	C16H14N6S	322.389	WYJCBSDNIANXRY-UHFFFAOYSA-N				lincs	LSM-24181;	;formula	C16H14N6S
chebi:111216				2-(1H-benzimidazol-2-yl)-3-oxo-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)thio]butanenitrile		CCCN1C(=O)NN=C1SCC(=O)C(C#N)C2=NC3=CC=CC=C3N2	OKYCUCTZZXQGFP-UHFFFAOYSA-N	356.404	InChI=1S/C16H16N6O2S/c1-2-7-22-15(24)20-21-16(22)25-9-13(23)10(8-17)14-18-11-5-3-4-6-12(11)19-14/h3-6,10H,2,7,9H2,1H3,(H,18,19)(H,20,24)	C16H16N6O2S				lincs	LSM-22672;	;formula	C16H16N6O2S
chebi:32159				sucralose		397.63300	Trichlorosucrose	1,6-dichloro-1,6-dideoxy-beta-D-fructofuranosyl 4-chloro-4-deoxy-alpha-D-galactopyranoside	InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1	OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl	C12H19Cl3O8	BAQAVOSOZGMPRM-QBMZZYIRSA-N				wikipedia	Sucralose;	;kegg	C12285;	;hmdb	HMDB31554;	;formula	C12H19Cl3O8;	;cas	56038-13-2;	;pmid	25236212	24687789;	;reaxys	3654410
chebi:82156				Chlorfensulphide		Azosulfide	InChI=1S/C12H6Cl4N2S/c13-7-1-3-8(4-2-7)19-18-17-12-6-10(15)9(14)5-11(12)16/h1-6H/b18-17+	C12H6Cl4N2S	Clc1ccc(S\\N=N\\c2cc(Cl)c(Cl)cc2Cl)cc1	JKVBWACRUUUEAR-ISLYRVAYSA-N	352.06600		chebi:27096		cas	2274-74-0;	;kegg	C19025;	;formula	C12H6Cl4N2S
chebi:31847				midodrine hydrochloride		290.74300	MGCQZNBCJBRZDT-UHFFFAOYSA-N	ProAmatine	C12H18N2O4.HCl	(+-)-Midodrine hydrochloride	rac-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]glycinamide hydrochloride	(+-)-2-Amino-N-(beta-hydroxy-2,5-dimethoxyphenethyl)acetamide monohydrochloride	C12H19ClN2O4	Pro-Amatine	(+-)-1-(2',5'-Dimethoxyphenyl)-2-glycinamidoethanol hydrochloride	Midodrine HCl	InChI=1S/C12H18N2O4.ClH/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13;/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16);1H	Cl.COc1ccc(OC)c(c1)C(O)CNC(=O)CN				kegg	D01307;	;hmdb	HMDB14356;	;formula	C12H18N2O4.HCl	C12H19ClN2O4;	;drugbank	DB00211;	;cas	3092-17-9;	;patent	WO2004018409;	;pmid	20801263	21301135;	;reaxys	6579688
chebi:75419				L-arginine hydroxamate		C6H15N5O2	Argininehydroxamic acid	IXHTVNGQTIZAFS-BYPYZUCNSA-N	Arg-NHOH	N-hydroxy-L-argininamide	N[C@@H](CCCNC(N)=N)C(=O)NO	189.21560	InChI=1S/C6H15N5O2/c7-4(5(12)11-13)2-1-3-10-6(8)9/h4,13H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1	Arginine hydroxamate	L-Arg-NHOH		chebi:24650		cas	5699-67-2;	;pdb	2IMB;	;reaxys	5906135;	;formula	C6H15N5O2;	;pmid	5002904	202194
chebi:112111				N-[(4S,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide		C28H37FN4O5	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	528.617	JWVSYBUNCRQTID-HHJKRLRDSA-N	InChI=1S/C28H37FN4O5/c1-18-14-33(26(34)16-31(3)4)19(2)17-38-24-12-11-22(30-27(35)20-7-9-21(29)10-8-20)13-23(24)28(36)32(5)15-25(18)37-6/h7-13,18-19,25H,14-17H2,1-6H3,(H,30,35)/t18-,19+,25-/m1/s1		chebi:24995		lincs	LSM-23523;	;formula	C28H37FN4O5
chebi:110821				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3	ZQKSOPNYGIRHEN-KYTVRQNUSA-N	467.601	C27H37N3O4	InChI=1S/C27H37N3O4/c1-19-16-30(14-13-22-9-7-6-8-10-22)20(2)18-34-25-12-11-23(28-21(3)31)15-24(25)27(32)29(4)17-26(19)33-5/h6-12,15,19-20,26H,13-14,16-18H2,1-5H3,(H,28,31)/t19-,20-,26+/m1/s1		chebi:24995		lincs	LSM-22265;	;formula	C27H37N3O4
chebi:71317				N'-monoacetylchitobiose-6'-phosphate		N-monoacetylchitobiose-6-phosphate	462.34350	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)C(O)O[C@@H]1CO	beta-D-GlcNAc-6P-(1->4)-D-GlcN	C14H27N2O13P	2-acetamido-2-deoxy-6-O-phospho-beta-D-glucosyl-(1->4)-2-amino-2-deoxy-D-glucose	beta-D-GlcpNAc-6P-(1->4)-D-GlcpN	4-O-(2-acetamido-2-deoxy-6-O-phospho-beta-D-glucopyranosyl)-2-amino-2-deoxy-D-glucopyranose	2-acetamido-2-deoxy-6-O-phospho-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-D-glucopyranose	6-O-phospho-N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine	YSOAJKLNVFWXBW-UEVOBBHASA-N	InChI=1S/C14H27N2O13P/c1-4(18)16-8-11(21)9(19)6(3-26-30(23,24)25)28-14(8)29-12-5(2-17)27-13(22)7(15)10(12)20/h5-14,17,19-22H,2-3,15H2,1H3,(H,16,18)(H2,23,24,25)/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1				metacyc	CPD0-2501;	;formula	C14H27N2O13P
chebi:52768				hycanthone		hycanthonum	hicantona	C20H24N2O2S	InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3	CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12	hycanthone	Lucanthone metabolite	1-((2-(Diethylamino)ethyl)amino)-4-(hydroxymethyl)-9H-thioxanthen-9-one	Hycanthone	Hycanthon	1-((2-(Diethylamino)ethyl)amino)-4-(hydroxymethyl)thioxanthen-9-one	356.48200	1-(2-diethylaminoethylamino)-4-(hydroxymethyl)thioxanthen-9-one	1-{[2-(diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one	MFZWMTSUNYWVBU-UHFFFAOYSA-N				wikipedia	Hycanthone;	;cas	3105-97-3;	;lincs	LSM-5614;	;kegg	D00541;	;formula	C20H24N2O2S;	;beilstein	1402722;	;patent	US3312598	US3294803	NL6410359;	;pmid	21935361	5573958	7369442	626982	2957147	1888160;	;reaxys	1402722
chebi:72290		chebi:39662		pyrithiamine		1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridinium	PZWYDZMWPANLMB-UHFFFAOYSA-N	InChI=1S/C14H19N4O/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17)/q+1	Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1	C14H19N4O	1-(4-amino-2-methylpyrimid-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium	259.32690	pyrithiamine cation				pdbechem	218;	;reaxys	3913157;	;formula	C14H19N4O	259.32690
chebi:8598				protriptyline hydrochloride		OGQDIIKRQRZXJH-UHFFFAOYSA-N	Triptil	Protriptyline hydrochloride	[Cl-].[H][N+]([H])(C)CCCC1c2ccccc2C=Cc2ccccc12	C19H22ClN	299.83742	InChI=1S/C19H21N.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3;1H	Concordin	C19H21N.HCl	3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-1-aminium chloride	MK-240				beilstein	6248587;	;cas	1225-55-4;	;kegg	D00484;	;formula	C19H21N.HCl	C19H22ClN
chebi:96640				N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		NHORSMPXTAJMFN-ZYLNGJIFSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO	InChI=1S/C26H34N2O8S2/c1-19-16-28(20(2)18-29)38(32,33)26-13-8-21(7-6-14-34-4)15-24(26)36-25(19)17-27(3)37(30,31)23-11-9-22(35-5)10-12-23/h8-13,15,19-20,25,29H,14,16-18H2,1-5H3/t19-,20-,25+/m0/s1	C26H34N2O8S2	566.690		chebi:35358		lincs	LSM-8019;	;formula	C26H34N2O8S2
chebi:39041				2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid		N,N-bis(2-hydroxyethyl)taurine	2-(bis(2-hydroxyethyl)amino)ethanesulphonic acid	213.25304	2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid	C6H15NO5S	N,N-bis(2-hydroxyethyl)aminoethanesulfonic acid	AJTVSSFTXWNIRG-UHFFFAOYSA-N	OCCN(CCO)CCS(O)(=O)=O	N,N-bis(2-hydroxyethyl)-2-aminoethanesulfonic acid	InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)	N,N-bis(hydroxyethyl)-2-aminoethanesulfonic acid	BES		chebi:37793	chebi:39043		cas	10191-18-1;	;beilstein	1781572;	;gmelin	4132;	;formula	C6H15NO5S
chebi:84002				1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one		293.74900	C14H16ClN3O2	1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one	CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1	WURBVZBTWMNKQT-UHFFFAOYSA-N	InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3		chebi:35618	chebi:17087		lincs	LSM-4424;	;formula	C14H16ClN3O2
chebi:109656				3-(2-chlorophenyl)-5-methyl-N-[3-(3-methyl-2-imidazo[1,2-a]pyrimidinyl)phenyl]-4-isoxazolecarboxamide		JIOKYSCECFYDKL-UHFFFAOYSA-N	CC1=C(N=C2N1C=CC=N2)C3=CC(=CC=C3)NC(=O)C4=C(ON=C4C5=CC=CC=C5Cl)C	InChI=1S/C24H18ClN5O2/c1-14-21(28-24-26-11-6-12-30(14)24)16-7-5-8-17(13-16)27-23(31)20-15(2)32-29-22(20)18-9-3-4-10-19(18)25/h3-13H,1-2H3,(H,27,31)	443.886	C24H18ClN5O2				lincs	LSM-21084;	;formula	C24H18ClN5O2
chebi:108778				1-[(2S,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-cyclohexylurea		621.190	XMVMBOAJKPBQKX-YHGPEZAFSA-N	InChI=1S/C30H41ClN4O6S/c1-20-17-35(21(2)19-36)29(37)16-22-15-25(33-30(38)32-24-7-5-4-6-8-24)11-14-27(22)41-28(20)18-34(3)42(39,40)26-12-9-23(31)10-13-26/h9-15,20-21,24,28,36H,4-8,16-19H2,1-3H3,(H2,32,33,38)/t20-,21-,28+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO	C30H41ClN4O6S		chebi:35358		lincs	LSM-20177;	;formula	C30H41ClN4O6S
chebi:113487				(8R,9S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C23H41N5O3	ZIMKOTFORJXDIC-WOIUINJBSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3CCCCC3)N=N2)[C@H](C)CO	435.604	InChI=1S/C23H41N5O3/c1-18-12-28(19(2)16-29)23(30)10-7-11-27-14-21(24-25-27)17-31-22(18)15-26(3)13-20-8-5-4-6-9-20/h14,18-20,22,29H,4-13,15-17H2,1-3H3/t18-,19-,22-/m1/s1		chebi:24995		lincs	LSM-24894;	;formula	C23H41N5O3
chebi:25541				nigerans				chebi:37163		
chebi:123622				3-chloro-N-[(2R,3S)-4-[(4-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)20-10-8-18(23)9-11-20)22(32-4)14-25(3)33(28,29)21-7-5-6-19(24)12-21/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17-,22-/m0/s1	C22H30Cl2N2O6S2	C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@H](CN(C)S(=O)(=O)C2=CC(=CC=C2)Cl)OC	ZQAIRSWGSLNDJM-HOIFWPIMSA-N	553.522		chebi:35358		lincs	LSM-35064;	;formula	C22H30Cl2N2O6S2
chebi:70631				3-hydroxy-2',5-dimethoxybiphenyl		DRLGTGZTVHFNOU-UHFFFAOYSA-N	230.25920	3-methoxy-5-(2-methoxyphenyl)phenol	COc1cc(O)cc(c1)-c1ccccc1OC	C14H14O3	InChI=1S/C14H14O3/c1-16-12-8-10(7-11(15)9-12)13-5-3-4-6-14(13)17-2/h3-9,15H,1-2H3				formula	C14H14O3
chebi:30057				potassium dicyanoaurate(1-)		[K+].N#C[Au-]C#N	K[Au(CN)2]	288.09973	potassium dicyanoaurate(I)	potassium dicyanidoaurate(1-)	OQHPFUBKFKRHKZ-UHFFFAOYSA-N	InChI=1S/2CN.Au.K/c2*1-2;;/q;;-1;+1	potassium dicyanaurate	C2AuKN2	monopotassium dicyanoaurate	potassium dicyanidoaurate(I)	potassium bis(cyano-kappaC)aurate(1-)				beilstein	6235525;	;cas	13967-50-5;	;gmelin	37363;	;formula	C2AuKN2
chebi:37618				L-galactose		L-galacto-hexose	L-galactose	C6H12O6	L-Gal		chebi:28260		formula	C6H12O6
chebi:73064				O-(11-carboxyundecanoyl)carnitine		InChI=1S/C19H35NO6/c1-20(2,3)15-16(14-18(23)24)26-19(25)13-11-9-7-5-4-6-8-10-12-17(21)22/h16H,4-15H2,1-3H3,(H-,21,22,23,24)	3-[(11-carboxyundecanoyl)oxy]-4-(trimethylammonio)butanoate	373.48430	C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCCCCCCC(O)=O	C19H35NO6	3-[(11-carboxyundecanoyl)oxy]-4-(trimethylazaniumyl)butanoate	ULLMWXPSQSZINF-UHFFFAOYSA-N		chebi:33308	chebi:17387		pmid	23315938;	;formula	C19H35NO6
chebi:30251				pentacarbonyliron		pentacarbonyliron	C5FeO5	FYOFOKCECDGJBF-UHFFFAOYSA-N	pentacarbonyliron(0)	[Fe(CO)5]	195.89550	[O]#C[Fe](C#[O])(C#[O])(C#[O])C#[O]	iron pentacarbonyl	InChI=1S/5CO.Fe/c5*1-2;				cas	13463-40-6;	;gmelin	3567	3568;	;formula	C5FeO5;	;molbase	49
chebi:108875				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		InChI=1S/C18H29N3O5S/c1-12-10-21(13(2)11-22)18(23)8-14-7-15(20-27(4,24)25)5-6-16(14)26-17(12)9-19-3/h5-7,12-13,17,19-20,22H,8-11H2,1-4H3/t12-,13-,17+/m1/s1	399.507	C18H29N3O5S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CNC)[C@H](C)CO	XOTYHNIEAMYTDW-XNJGSVPQSA-N		chebi:35358		lincs	LSM-20274;	;formula	C18H29N3O5S
chebi:81736				pyributicarb		pyributicarbe	TSH-888	C18H22N2O2S	O-3-tert-butylphenyl 6-methoxy-2-pyridyl(methyl)thiocarbamate	O-[3-(1,1-dimethylethyl)phenyl] N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate	O-(3-tert-butylphenyl) (6-methoxypyridin-2-yl)methylcarbamothioate	COc1cccc(n1)N(C)C(=S)Oc1cccc(c1)C(C)(C)C	VTRWMTJQBQJKQH-UHFFFAOYSA-N	InChI=1S/C18H22N2O2S/c1-18(2,3)13-8-6-9-14(12-13)22-17(23)20(4)15-10-7-11-16(19-15)21-5/h6-12H,1-5H3	330.44400		chebi:35618		pesticides	pyributicarb;	;kegg	C18422;	;formula	C18H22N2O2S;	;cas	88678-67-5;	;pmid	16233493	15853388	21115097	17293382;	;reaxys	11343509
chebi:118241				N-cyclobutyl-2-[(2R,5S,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide		C1CC(C1)NC(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	NFGCCTFMVYXSBN-PVAVHDDUSA-N	InChI=1S/C18H25FN2O5S/c19-12-4-7-15(8-5-12)27(24,25)21-16-9-6-14(26-17(16)11-22)10-18(23)20-13-2-1-3-13/h4-5,7-8,13-14,16-17,21-22H,1-3,6,9-11H2,(H,20,23)/t14-,16+,17+/m1/s1	400.467	C18H25FN2O5S				lincs	LSM-29690;	;formula	C18H25FN2O5S
chebi:6405				Lemmatoxin		InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-36(58)38(66-40-35(57)33(55)31(53)25(20-50)62-40)37(26(21-51)63-41)65-39-34(56)32(54)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/t23-,24+,25+,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,45-,46+,47+,48-/m0/s1	Lemmatoxin	C48H78O18	943.124	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O	TYICKMXQSIBGGU-MFGNEZQYSA-N				cas	53043-29-1;	;kegg	C08958;	;knapsack	C00003532;	;formula	C48H78O18
chebi:67852				pescaprein XXII		C72H116O25	CSINLULLXMOZES-GMYURCAZSA-N	CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2OC(=O)\\C=C\\c2ccccc2)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	(11S)-jalapinolic acid 11-O-alpha-L-rhamnopyranosyl-(1->3)-O-[2-O-(trans-cinnamoyl)-4-O-(2S-methylbutanoyl)-alpha-L-rhamnopyranosyl-(1->4)]-O-[2-O-n-dodecanoyl]-alpha-L-rhamnopyranosyl-(1->4)-O-alpha-L-rhamnopyranosyl-(1->2)-O-beta-D-fucopyranoside-(1,3''-lactone)	1381.67640	InChI=1S/C72H116O25/c1-10-13-15-16-17-18-21-24-32-38-50(74)92-66-65(97-68-56(80)54(78)52(76)42(5)84-68)61(95-71-64(91-51(75)40-39-47-33-28-26-29-34-47)57(81)59(44(7)87-71)93-67(83)41(4)12-3)46(9)88-72(66)94-60-45(8)86-69-58(82)62(60)90-49(73)37-31-25-22-19-20-23-30-36-48(35-27-14-11-2)89-70-63(96-69)55(79)53(77)43(6)85-70/h26,28-29,33-34,39-46,48,52-66,68-72,76-82H,10-25,27,30-32,35-38H2,1-9H3/b40-39+/t41-,42-,43+,44-,45-,46-,48-,52-,53-,54+,55-,56+,57+,58+,59-,60-,61-,62-,63+,64+,65+,66+,68-,69-,70-,71-,72-/m0/s1		chebi:63944	chebi:87659	chebi:36087		pmid	21338052;	;formula	C72H116O25;	;reaxys	21523285
chebi:17746		chebi:21113	chebi:13029		D-xylonate		OC[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O	D-xylonate	C5H9O6	(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate	165.12136	QXKAIJAYHKCRRA-FLRLBIABSA-M	InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m1/s1		chebi:27345		formula	C5H9O6
chebi:17475		chebi:13770	chebi:22513	chebi:2656	chebi:42453		aminomalonic acid		2-Aminomalonic acid	C3H5NO4	Aminomalonic acid	Aminomalonate	119.07614	NC(C(O)=O)C(O)=O	InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)	JINBYESILADKFW-UHFFFAOYSA-N	aminopropanedioic acid		chebi:36164		metacyc	AMINOMALONATE;	;pdbechem	FGL;	;kegg	C00872;	;hmdb	HMDB01147;	;formula	C3H5NO4;	;cas	1068-84-4;	;drugbank	DB02289;	;pmid	1621954	20117838;	;ecmdb	ECMDB21430;	;reaxys	1704564
chebi:93099				4-methyl-3-[(3-methyl-5-nitro-4-imidazolyl)thio]-1,2,4-triazole		C7H8N6O2S	CN1C=NC(=C1SC2=NN=CN2C)[N+](=O)[O-]	240.244	InChI=1S/C7H8N6O2S/c1-11-3-8-5(13(14)15)6(11)16-7-10-9-4-12(7)2/h3-4H,1-2H3	NMBDIMPYACLUDE-UHFFFAOYSA-N		chebi:35683		lincs	LSM-3401;	;formula	C7H8N6O2S
chebi:101397				LSM-12760		C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21+,22-,23-/m1/s1	C25H35N3O6	YDHXSWOLXDIZHC-SSPLDBJCSA-N	473.563		chebi:24995		lincs	LSM-12760;	;formula	C25H35N3O6
chebi:118278				[(2S,3S,6R)-3-amino-6-[2-(4-cyclohexyl-1-triazolyl)ethyl]-2-oxanyl]methanol		YDEHNJGPJPHMHH-IJEWVQPXSA-N	C1CCC(CC1)C2=CN(N=N2)CC[C@H]3CC[C@@H]([C@H](O3)CO)N	308.420	InChI=1S/C16H28N4O2/c17-14-7-6-13(22-16(14)11-21)8-9-20-10-15(18-19-20)12-4-2-1-3-5-12/h10,12-14,16,21H,1-9,11,17H2/t13-,14+,16-/m1/s1	C16H28N4O2				lincs	LSM-29727;	;formula	C16H28N4O2
chebi:96088				(2R,3S)-8-(3-cyclohexylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C30H40N4O3	504.665	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	MOHYNDWRXWCXBE-JWZKTCGFSA-N	InChI=1S/C30H40N4O3/c1-22-18-34(23(2)21-35)30(36)27-16-26(11-7-10-24-8-5-4-6-9-24)17-32-29(27)37-28(22)20-33(3)19-25-12-14-31-15-13-25/h12-17,22-24,28,35H,4-6,8-10,18-21H2,1-3H3/t22-,23+,28-/m0/s1		chebi:35618		lincs	LSM-7467;	;formula	C30H40N4O3
chebi:94259				2-(2,5-dimethylphenyl)-6-fluoro-1,2-benzothiazol-3-one		CC1=CC(=C(C=C1)C)N2C(=O)C3=C(S2)C=C(C=C3)F	C15H12FNOS	GRGDWLDSVPJEJU-UHFFFAOYSA-N	273.327	InChI=1S/C15H12FNOS/c1-9-3-4-10(2)13(7-9)17-15(18)12-6-5-11(16)8-14(12)19-17/h3-8H,1-2H3				lincs	LSM-4882;	;formula	C15H12FNOS
chebi:57490				N-carbamoylsarcosinate		CN(CC([O-])=O)C(N)=O	2-[carbamoyl(methyl)amino]acetate	InChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)/p-1	[carbamoyl(methyl)amino]acetate	131.11000	SREKYKXYSQMOIB-UHFFFAOYSA-M	C4H7N2O3	N-carbamoylsarcosine		chebi:35757		formula	C4H7N2O3
chebi:32586				sodium sulfate decahydrate		Glaubersalz	sodium sulphate decahydrate	disodium sulfate decahydrate	Na2H20SO14	InChI=1S/2Na.H2O4S.10H2O/c;;1-5(2,3)4;;;;;;;;;;/h;;(H2,1,2,3,4);10*1H2/q2*+1;;;;;;;;;;;/p-2	Na2SO4.10H2O	sodium sulfate decahydrate	322.19594	[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O	sodium sulfate--water (1/10)	RSIJVJUOQBWMIM-UHFFFAOYSA-L	Glauber's salt				cas	7727-73-3;	;gmelin	7902;	;formula	Na2H20SO14
chebi:74649				2-thio-N(6)-L-threonylcarbamoyladenine 5'-monophosphate		InChI=1S/C15H21N6O11PS/c1-4(22)6(13(25)26)17-14(27)18-10-7-11(20-15(34)19-10)21(3-16-7)12-9(24)8(23)5(32-12)2-31-33(28,29)30/h3-6,8-9,12,22-24H,2H2,1H3,(H,25,26)(H2,28,29,30)(H3,17,18,19,20,27,34)/t4-,5-,6+,8-,9-,12-/m1/s1	JDVRDUWFLLUZRR-UEVOLSNJSA-N	524.40000	C[C@@H](O)[C@H](NC(=O)Nc1nc(S)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O	C15H21N6O11PS		chebi:82711		formula	C15H21N6O11PS
chebi:104887				2-(2,4-dimethylanilino)-N-(thiophen-2-ylmethyl)-3-pyridinecarboxamide		337.440	CC1=CC(=C(C=C1)NC2=C(C=CC=N2)C(=O)NCC3=CC=CS3)C	MNUHKAJKYNRNSN-UHFFFAOYSA-N	InChI=1S/C19H19N3OS/c1-13-7-8-17(14(2)11-13)22-18-16(6-3-9-20-18)19(23)21-12-15-5-4-10-24-15/h3-11H,12H2,1-2H3,(H,20,22)(H,21,23)	C19H19N3OS		chebi:25529		lincs	LSM-16249;	;formula	C19H19N3OS
chebi:92499				4-[(1-methyl-5-tetrazolyl)thio]-5-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine		CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)C(F)(F)F	YLOIWTHVMDILDR-UHFFFAOYSA-N	InChI=1S/C15H9F3N6S2/c1-24-14(21-22-23-24)26-13-11-10(6-25-12(11)19-7-20-13)8-2-4-9(5-3-8)15(16,17)18/h2-7H,1H3	C15H9F3N6S2	394.400		chebi:35683		lincs	LSM-2624;	;formula	C15H9F3N6S2
chebi:120031				N-(1H-benzimidazol-2-yl)-3-(1-imidazolyl)propanamide		255.276	C1=CC=C2C(=C1)NC(=N2)NC(=O)CCN3C=CN=C3	InChI=1S/C13H13N5O/c19-12(5-7-18-8-6-14-9-18)17-13-15-10-3-1-2-4-11(10)16-13/h1-4,6,8-9H,5,7H2,(H2,15,16,17,19)	BLYZZTHKYSHFFC-UHFFFAOYSA-N	C13H13N5O				lincs	LSM-31474;	;formula	C13H13N5O
chebi:74077				S-allylcysteine		ZFAHNWWNDFHPOH-YFKPBYRVSA-N	S-allyl-L-cysteine	161.22200	L-deoxyalliin	C6H11NO2S	N[C@@H](CSCC=C)C(O)=O	S-2-propenyl-L-cysteine	InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1	S-prop-2-en-1-yl-L-cysteine		chebi:47913		wikipedia	S-Allyl_cysteine;	;kegg	C16759;	;hmdb	HMDB34323;	;formula	C6H11NO2S;	;cas	21593-77-1;	;reaxys	1722895;	;pmid	22981633	21560330	21166677	22052207
chebi:121656				3-[(4-bromophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid		LCHRTSINYYBMKD-UHFFFAOYSA-N	COC1=CC=C(C=C1)NC(=O)C(CC2=CC=C(C=C2)Br)CC(=O)O	InChI=1S/C18H18BrNO4/c1-24-16-8-6-15(7-9-16)20-18(23)13(11-17(21)22)10-12-2-4-14(19)5-3-12/h2-9,13H,10-11H2,1H3,(H,20,23)(H,21,22)	C18H18BrNO4	392.244		chebi:13248		lincs	LSM-33099;	;formula	C18H18BrNO4
chebi:41778		chebi:41775	chebi:35364		CGP-3466		N-(dibenzo[b,f]oxepin-10-ylmethyl)-N-methylprop-2-yn-1-amine	InChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3	N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N-METHYL-N-PROP-2-YNYLAMINE	QLMMOGWZCFQAPU-UHFFFAOYSA-N	C19H17NO	dibenzo-(b,f)oxepin-10-ylmethyl-methyl-prop-2-ynyl-amine	275.34442	CN(CC#C)CC1=Cc2ccccc2Oc2ccccc12				pdbechem	DB0;	;formula	275.34442	C19H17NO
chebi:89273				PG(18:1(11Z)/18:1(11Z))		Phosphatidylglycerol(18:1n7/18:1n7)	PG(36:2)	GPG(18:1/18:1)	1,2-Divaccenoyl-rac-glycero-3-phosphoglycerol	GPG(18:1w7/18:1w7)	Phosphatidylglycerol(36:2)	PG(18:1w7/18:1w7)	775.046	SOLXJHKVRWSNJX-HKFASTTNSA-N	GPG(18:1n7/18:1n7)	InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,39-40,43-44H,3-12,17-38H2,1-2H3,(H,47,48)/b15-13-,16-14-/t39-,40+/m0/s1	Phosphatidylglycerol(18:1/18:1)	PG(18:1/18:1)	PG(18:1n7/18:1n7)	Phosphatidylglycerol(18:1w7/18:1w7)	1,2-Di(11Z-octadecenoyl)-rac-glycero-3-phospho-(1'-glycerol)	[(2R)-2,3-bis[(11Z)-octadec-11-enoyloxy]propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	C42H79O10P	GPG(36:2)		chebi:17517		hmdb	HMDB10618;	;pmid	20671299;	;formula	C42H79O10P
chebi:132254				Cys-Thr thioether		C8H12N2O3S	216.259	C(N[C@H](C(*)=O)CS[C@](C(=O)*)([C@H](C)O)N*)*				pmid	22366720;	;formula	C8H12N2O3S
chebi:83484				dimethachlor ESA		301.35900	RVSCDWJKJDBFRS-UHFFFAOYSA-N	InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)	2-[(2,6-dimethylphenyl)(2-methoxyethyl)amino]-2-oxoethanesulfonic acid	C13H19NO5S	COCCN(C(=O)CS(O)(=O)=O)c1c(C)cccc1C		chebi:33551	chebi:25698		pmid	16512249;	;formula	C13H19NO5S
chebi:24070				fluorobenzoate		fluorobenzoates		chebi:22718		formula	
chebi:93708				N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-2-thioxanthenesulfonamide		443.628	CN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C	InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3	GFBKORZTTCHDGY-UHFFFAOYSA-N	C23H29N3O2S2				lincs	LSM-4196;	;formula	C23H29N3O2S2
chebi:102328				6-azathymine		6-Methyl-as-triazine-3,5-(2H,4H)-dione	N1=C(C)C(NC(N1)=O)=O	Azathymine	InChI=1S/C4H5N3O2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)	XZWMZFQOHTWGQE-UHFFFAOYSA-N	5-Methyl-6-azauracil	6-methyl-1,2,4-triazine-3,5(2H,4H)-dione	127.102	6-Methyl-1,2,4-triazine-3,5-dione	C4H5N3O2		chebi:3992		cas	932-53-6;	;pmid	6266267	2756114	52947	2158891	6688075	4004262	24475102	22817898	2672681	2468153	14489046;	;formula	C4H5N3O2;	;reaxys	126863
chebi:97213				2-[(3S,6aS,8S,10aS)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide		InChI=1S/C25H37ClN2O4/c26-20-8-4-7-19(11-20)14-28-15-21(29)16-31-17-24-23(28)10-9-22(32-24)12-25(30)27-13-18-5-2-1-3-6-18/h4,7-8,11,18,21-24,29H,1-3,5-6,9-10,12-17H2,(H,27,30)/t21-,22-,23-,24+/m0/s1	C25H37ClN2O4	UWGYAIIPASVTSB-NEWJYFPISA-N	465.026	C1CCC(CC1)CNC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3CC4=CC(=CC=C4)Cl)O				lincs	LSM-8592;	;formula	C25H37ClN2O4
chebi:31233				arbekacin sulfate		InChI=1S/C22H44N6O10.H2O4S/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22;1-5(2,3)4/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34);(H2,1,2,3,4)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+;/m0./s1	650.69868	UTUVRPOLEMRKQC-XDJMXTNXSA-N	Habekacin	OS(O)(=O)=O.NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O	C22H44N6O10.H2O4S	D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl-(1-4))-N'-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, (S)-, sulfate (salt)	(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide sulfate	Arbekacin sulfate				cas	104931-87-5;	;kegg	D01523;	;formula	C22H44N6O10.H2O4S
chebi:99242				N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C27H36N4O5/c1-6-8-25(32)29-21-10-11-22-23(13-21)36-17-19(3)31(26(33)20-9-7-12-28-14-20)15-18(2)24(35-5)16-30(4)27(22)34/h7,9-14,18-19,24H,6,8,15-17H2,1-5H3,(H,29,32)/t18-,19-,24-/m0/s1	IERCBNABLGDWRK-JXQFQVJHSA-N	496.600	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)C3=CN=CC=C3)C)OC)C	C27H36N4O5		chebi:24995		lincs	LSM-10621;	;formula	C27H36N4O5
chebi:41001		chebi:3041		ecgonine benzoate		[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(O)=O)N2C	289.32640	BEG	(1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid	InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1	(1R,2R,3S,5S)-8-methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylic acid	(-)-benzoylecgonine	Benzoylecgonine	O-Benzoyl-(-)-ecgonine	3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid	GVGYEFKIHJTNQZ-RFQIPJPRSA-N	BCG	C16H19NO4	O-benzoylecgonine		chebi:36054		wikipedia	Ecgonine_benzoate;	;beilstein	89637;	;kegg	C10847;	;hmdb	HMDB41836;	;formula	C16H19NO4;	;pdb	1QYG;	;cas	519-09-5;	;drugbank	DB01515;	;pmid	11095584	18819113	11469854	15885702	14606999	12908939	11384570	11303043	18974960	17610217	16389661	19127949;	;knapsack	C00002280;	;reaxys	89637
chebi:88777				QYNAD		609.587	InChI=1S/C25H35N7O11/c1-11(21(38)32-17(25(42)43)10-20(36)37)29-23(40)16(9-19(28)35)31-24(41)15(8-12-2-4-13(33)5-3-12)30-22(39)14(26)6-7-18(27)34/h2-5,11,14-17,33H,6-10,26H2,1H3,(H2,27,34)(H2,28,35)(H,29,40)(H,30,39)(H,31,41)(H,32,38)(H,36,37)(H,42,43)/t11-,14-,15-,16-,17-/m0/s1	L-Glutaminyl-L-tyrosyl-L-asparaginyl-L-alanyl-L-Aspartic acid	WKBAPRRMZYHPNB-BXBUPLCLSA-N	C25H35N7O11	(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-carbamoylpropanamido]propanamido]butanedioic acid	C1=C(C=CC(=C1)C[C@@H](C(=O)N[C@@H](CC(N)=O)C(N[C@@H](C)C(N[C@@H](CC(O)=O)C(=O)O)=O)=O)NC([C@H](CCC(N)=O)N)=O)O		chebi:16670		cas	290814-98-1;	;hmdb	HMDB06730;	;pmid	11293697	11750990;	;formula	C25H35N7O11
chebi:48362				but-1-ene		alpha-butene	butene-1	56.10632	1-C4H8	1-butylene	alpha-butylene	1-butene	VXNZUUAINFGPBY-UHFFFAOYSA-N	but-1-ene	ethylethylene	C4H8	CCC=C	InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3		chebi:48361		wikipedia	1-Butene;	;beilstein	1098262;	;gmelin	25205;	;formula	C4H8;	;cas	106-98-9;	;pmid	24819240;	;reaxys	1098262
chebi:4312				Daminozide		CN(C)NC(=O)CCC(O)=O	NOQGZXFMHARMLW-UHFFFAOYSA-N	Daminozide	InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)	C6H12N2O3	160.171		chebi:59202		cas	1596-84-5;	;lincs	LSM-6329;	;kegg	C10996;	;formula	C6H12N2O3
chebi:123910				N-[(3R,9S,10R)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C35H52N4O6	ZMTJRORPEDZKCY-ZQPSKXNCSA-N	InChI=1S/C35H52N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-34(42)28-14-8-7-9-15-28)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)33(41)16-12-19-37(4)5/h7-9,14-15,17-18,21,25-27,32,40H,10-13,16,19-20,22-24H2,1-6H3,(H,36,42)/t25-,26+,27-,32-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	624.812		chebi:24995		lincs	LSM-35352;	;formula	C35H52N4O6
chebi:112308				5-(3-indolylidene)-N-(1-methoxypropan-2-yl)-4H-1,3,4-thiadiazin-2-amine		C15H18N4OS	302.396	CC(COC)NC1=NNC(=C2C=NC3=CC=CC=C32)CS1	InChI=1S/C15H18N4OS/c1-10(8-20-2)17-15-19-18-14(9-21-15)12-7-16-13-6-4-3-5-11(12)13/h3-7,10,18H,8-9H2,1-2H3,(H,17,19)	PBTWGEZPLUPCHO-UHFFFAOYSA-N				lincs	LSM-23720;	;formula	C15H18N4OS
chebi:88000				Asp-Gly-Glu		DGE	C(=O)([C@@H](N)CC(O)=O)NCC(=O)N[C@H](C(=O)O)CCC(=O)O	InChI=1S/C11H17N3O8/c12-5(3-9(18)19)10(20)13-4-7(15)14-6(11(21)22)1-2-8(16)17/h5-6H,1-4,12H2,(H,13,20)(H,14,15)(H,16,17)(H,18,19)(H,21,22)/t5-,6-/m0/s1	C11H17N3O8	L-Asp-Gly-L-Glu	aspartylglycylglutamic acid	VIRHEUMYXXLCBF-WDSKDSINSA-N	L-alpha-aspartylglycyl-L-glutamic acid	319.268		chebi:47923		formula	C11H17N3O8
chebi:118024				N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]ethyl]-2-(4-morpholinyl)acetamide		488.501	InChI=1S/C22H31F3N4O5/c23-22(24,25)15-1-3-16(4-2-15)27-21(32)28-18-6-5-17(34-19(18)14-30)7-8-26-20(31)13-29-9-11-33-12-10-29/h1-4,17-19,30H,5-14H2,(H,26,31)(H2,27,28,32)/t17-,18-,19-/m1/s1	LVBUYUBXUUEMDY-GUDVDZBRSA-N	C1C[C@H]([C@H](O[C@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	C22H31F3N4O5		chebi:22475		lincs	LSM-29473;	;formula	C22H31F3N4O5
chebi:50258				alpha-L-allofuranose		[H][C@]1(O[C@@H](O)[C@@H](O)[C@H]1O)[C@@H](O)CO	180.15588	C6H12O6	AVVWPBAENSWJCB-BYIBVSMXSA-N	InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m0/s1	alpha-L-allofuranose		chebi:50257		beilstein	4291663;	;formula	C6H12O6
chebi:73771				Ala-His		alanylhistidine	L-Ala-L-His	Alanyl-Histidine	L-alanyl-L-histidine	C9H14N4O3	C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O	226.23250	InChI=1S/C9H14N4O3/c1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1	AH	N-L-Alanyl-L-histidine	XZWXFWBHYRFLEF-FSPLSTOPSA-N		chebi:46761		cas	3253-17-6;	;hmdb	HMDB28689;	;reaxys	5557090;	;formula	C9H14N4O3;	;metacyc	CPD-13401
chebi:63123				N(1),N(6)-bis-DNCP-1,6-hexanediamine		N(1),N(6)-bis-(2-carboxy-4,6-dinitrophenyl)hexane-1,6-diamine	C20H20N6O12	InChI=1S/C20H20N6O12/c27-19(28)13-7-11(23(31)32)9-15(25(35)36)17(13)21-5-3-1-2-4-6-22-18-14(20(29)30)8-12(24(33)34)10-16(18)26(37)38/h7-10,21-22H,1-6H2,(H,27,28)(H,29,30)	536.40580	2,2'-(hexane-1,6-diyldiimino)bis(3,5-dinitrobenzoic acid)	OC(=O)c1cc(cc(c1NCCCCCCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O)[N+]([O-])=O)[N+]([O-])=O	OKONRXVXCMMCHC-UHFFFAOYSA-N	N(1),N(6)-bis-(2-carboxy-4,6-dinitrophenyl)-1,6-hexanediamine	N(1),N(6)-bis-DNCP-hexane-1,6-diamine		chebi:22723		pmid	4093152;	;formula	C20H20N6O12
chebi:101961				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide		C25H30N4O4	USGDOGGJJOICMT-XJUOHMSHSA-N	InChI=1S/C25H30N4O4/c30-17-23-21(28-25(32)22-16-26-10-11-27-22)7-6-20(33-23)15-24(31)29-12-8-19(9-13-29)14-18-4-2-1-3-5-18/h1-7,10-11,16,19-21,23,30H,8-9,12-15,17H2,(H,28,32)/t20-,21+,23-/m0/s1	C1CN(CCC1CC2=CC=CC=C2)C(=O)C[C@@H]3C=C[C@H]([C@@H](O3)CO)NC(=O)C4=NC=CN=C4	450.531				lincs	LSM-13322;	;formula	C25H30N4O4
chebi:107587				4-[[3-[(4-methylanilino)-oxomethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid		400.493	CC1=CC=C(C=C1)NC(=O)C2=C(SC3=C2CCCCC3)NC(=O)CCC(=O)O	InChI=1S/C21H24N2O4S/c1-13-7-9-14(10-8-13)22-20(27)19-15-5-3-2-4-6-16(15)28-21(19)23-17(24)11-12-18(25)26/h7-10H,2-6,11-12H2,1H3,(H,22,27)(H,23,24)(H,25,26)	PCAAPIJWXOJZEZ-UHFFFAOYSA-N	C21H24N2O4S				lincs	LSM-18943;	;formula	C21H24N2O4S
chebi:16918		chebi:14291	chebi:11686	chebi:24178		gallate		C7H5O5	3,4,5-trihydroxybenzoate	gallate	Oc1cc(cc(O)c1O)C([O-])=O	LNTHITQWFMADLM-UHFFFAOYSA-M	169.11160	InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)/p-1		chebi:36085		um-bbd_compid	c0006;	;kegg	C01424;	;formula	C7H5O5;	;gmelin	328003;	;beilstein	3907457;	;metacyc	CPD-183;	;reaxys	3907457
chebi:85422				(S)-2-aminopropan-1-ol(1+)		InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/p+1/t3-/m0/s1	BKMMTJMQCTUHRP-VKHMYHEASA-O	L-alaninol	C[C@H]([NH3+])CO	76.11710	(2S)-1-hydroxypropan-2-aminium	C3H10NO				metacyc	CPD-9374;	;formula	C3H10NO
chebi:131193				2-(4-bromo-6,6,6-trichloro-2-methyl-2-hexanyl)-1,3-dioxolane		2-(4-bromo-6,6,6-trichloro-2-methylhexan-2-yl)-1,3-dioxolane	O1C(OCC1)C(CC(Br)CC(Cl)(Cl)Cl)(C)C	InChI=1S/C10H16BrCl3O2/c1-9(2,8-15-3-4-16-8)5-7(11)6-10(12,13)14/h7-8H,3-6H2,1-2H3	C10H16BrCl3O2	354.496	LGEDTAQVQMEESC-UHFFFAOYSA-N				formula	C10H16BrCl3O2
chebi:61898				alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)		C48H84N2O27P2(C5H8)n	alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol	alpha-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate	D-Man-alpha-(1->3)-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol		chebi:15926		pmid	15987956	11278778	19929855	15044395	19282279;	;formula	C48H84N2O27P2(C5H8)n
chebi:100876				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		FWDZHOQSJMEDFJ-WFHOOFKDSA-N	InChI=1S/C28H30N4O6/c1-36-20-8-5-17(6-9-20)31-28(35)32-18-7-10-24-22(12-18)23-13-21(37-25(16-33)27(23)38-24)14-26(34)30-15-19-4-2-3-11-29-19/h2-12,21,23,25,27,33H,13-16H2,1H3,(H,30,34)(H2,31,32,35)/t21-,23+,25+,27-/m1/s1	518.562	C28H30N4O6	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=N5				lincs	LSM-12250;	;formula	C28H30N4O6
chebi:110438				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(propylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C22H30N2O5	402.485	CCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4	InChI=1S/C22H30N2O5/c1-2-7-23-20(26)11-15-10-17-16-9-14(24-21(27)8-13-3-4-13)5-6-18(16)29-22(17)19(12-25)28-15/h5-6,9,13,15,17,19,22,25H,2-4,7-8,10-12H2,1H3,(H,23,26)(H,24,27)/t15-,17-,19-,22+/m0/s1	ZXIOEXCQTCPDNZ-MNNBHYOVSA-N				lincs	LSM-21885;	;formula	C22H30N2O5
chebi:110881				4-(dimethylamino)-N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		FCDOAUZTELHSSL-PVIBPIFHSA-N	548.759	C30H52N4O5	InChI=1S/C30H52N4O5/c1-22-19-34(23(2)21-35)30(37)26-18-25(32(6)7)14-15-27(26)39-24(3)12-9-10-17-38-28(22)20-33(8)29(36)13-11-16-31(4)5/h14-15,18,22-24,28,35H,9-13,16-17,19-21H2,1-8H3/t22-,23+,24-,28+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C		chebi:24995		lincs	LSM-22325;	;formula	C30H52N4O5
chebi:80560				4-Hydroxyifosfamide		InChI=1S/C7H15Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13)	277.08500	OC1CCOP(=O)(NCCCl)N1CCCl	JHUJMHKRHQPBRG-UHFFFAOYSA-N	C7H15Cl2N2O3P				kegg	C16553;	;formula	C7H15Cl2N2O3P
chebi:1581				3-Methoxytropolone		COc1ccccc(=O)c1O	MSUIQNOEASGXHI-UHFFFAOYSA-N	C8H8O3	InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(9)8(7)10/h2-5H,1H3,(H,9,10)	152.148	3-Methoxytropolone		chebi:3992		kegg	C02639;	;formula	C8H8O3
chebi:27501		chebi:20085	chebi:1557		3-(imidazol-1-yl)pyruvic acid		InChI=1S/C6H6N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4H,3H2,(H,10,11)	OC(=O)C(=O)Cn1ccnc1	3-Imidazole-2-oxopropanoate	154.124	TZKAUGKXAWURCX-UHFFFAOYSA-N	3-imidazole-2-oxopropanoate	C6H6N2O3		chebi:38307		kegg	C03762;	;formula	C6H6N2O3
chebi:110952				1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43	604.781	InChI=1S/C35H48N4O5/c1-24-21-39(25(2)23-40)34(41)30-20-28(37(4)5)17-18-32(30)44-26(3)12-9-10-19-43-33(24)22-38(6)35(42)36-31-16-11-14-27-13-7-8-15-29(27)31/h7-8,11,13-18,20,24-26,33,40H,9-10,12,19,21-23H2,1-6H3,(H,36,42)/t24-,25+,26+,33-/m0/s1	C35H48N4O5	UBYZDEGPUXBRQE-DSTDORTESA-N		chebi:24995		lincs	LSM-22396;	;formula	C35H48N4O5
chebi:57481				UTP(3-)		InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1	C9H12N2O15P3	UTP (3-)	481.11730	PGAVKCOVUIYSFO-XVFCMESISA-K	UTP trianion	O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O				beilstein	3807363;	;formula	C9H12N2O15P3
chebi:27940		chebi:935	chebi:19380		2,5-dihydrophenyl-L-alanine		L-2,5-Dihydrophenylalanine	InChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-2,5,8H,3-4,6,10H2,(H,11,12)/t8-/m0/s1	2,5-Dihydrophenylalanine	3-(cyclohexa-1,4-dien-1-yl)-L-alanine	(2S)-2-amino-3-(cyclohexa-1,4-dien-1-yl)propanoic acid	167.20506	L-3-(2,5-Cyclohexadienyl)alanine	N[C@@H](CC1=CCC=CC1)C(O)=O	C9H13NO2	(S)-alpha-Amino-1,4-cyclohexadiene-1-propanoic acid	FSZMHEMPLAVBQZ-QMMMGPOBSA-N		chebi:83822		cas	29821-30-5	16055-12-2;	;kegg	C08273;	;knapsack	C00001354;	;formula	C9H13NO2
chebi:117473				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide		MZKZWNSKYYIKNG-LAKFJOCUSA-N	C23H25F3N2O7S	InChI=1S/C23H25F3N2O7S/c1-33-14-3-2-4-16(8-14)36(31,32)28-13-5-6-19-17(7-13)18-9-15(34-20(11-29)22(18)35-19)10-21(30)27-12-23(24,25)26/h2-8,15,18,20,22,28-29H,9-12H2,1H3,(H,27,30)/t15-,18+,20+,22-/m1/s1	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC(F)(F)F	530.516		chebi:35358		lincs	LSM-28922;	;formula	C23H25F3N2O7S
chebi:168396		chebi:43973		mycophenolic acid		Mycophenolsaeure	Micofenolico acido	C17H20O6	HPNSFSBZBAHARI-RUDMXATFSA-N	acido micofenolico	(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid	acidum mycophenolicum	Mycophenolate	InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+	(E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid	320.33710	mycophenolic acid	acide mycophenolique	COc1c(C)c2COC(=O)c2c(O)c1C\\C=C(/C)CCC(O)=O		chebi:37581	chebi:25384		wikipedia	Mycophenolic_acid;	;cas	24280-93-1;	;pdbechem	MOA;	;kegg	D05096;	;formula	320.33710	C17H20O6;	;drugbank	DB01024;	;beilstein	318158;	;patent	US4753935;	;pmid	16629948	18194117	16640327	15470161	17482154	19689217	18611107	18996104	17498396	11272311;	;reaxys	318158
chebi:948				2,6-Dichlorophenolindophenol sodium salt		CVSUAFOWIXUYQA-UHFFFAOYSA-M	[Na+].[O-]c1ccc(cc1)N=C1C=C(Cl)C(=O)C(Cl)=C1	2,6-Dichlorophenolindophenol sodium salt	2,6-Dichloroindophenol sodium salt	InChI=1S/C12H7Cl2NO2.Na/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7;/h1-6,16H;/q;+1/p-1	290.078	C12H6Cl2NO2.Na				cas	620-45-1;	;kegg	C03822;	;formula	C12H6Cl2NO2.Na
chebi:47845				1,3-dithiane		dithiane-1,3	1,3-Dithian	C4H8S2	m-dithiane	1,3-dithiane	120.23832	C1CSCSC1	1,3-dithiacyclohexane	InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2	WQADWIOXOXRPLN-UHFFFAOYSA-N		chebi:47843		beilstein	102534;	;cas	505-23-7;	;gmelin	26321;	;formula	C4H8S2
chebi:52697				1-hydroxy-1-oxo-3-methyl-3-butylbenziodoxazole		InChI=1S/C11H16INO3/c1-3-4-9-13(2)11-8-6-5-7-10(11)12(14,15)16-13/h5-8H,3-4,9H2,1-2H3	3-butyl-3-methyl-1,3-dihydro-1lambda(3),2,3-benziodoxazol-3-ium-1-olate 1-oxide	337.15410	SCFQOGPKAHRBQK-UHFFFAOYSA-N	C11H16INO3	CCCC[N+]1(C)OI([O-])(=O)c2ccccc12				pmid	19082096;	;formula	C11H16INO3
chebi:43778				3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide		3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide	3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE	N-(3-Oxooctanoyl)-L-homoserine lactone	C12H19NO4	[H]N(C(=O)C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])C(=O)OC([H])([H])C1([H])[H]	InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/t10-/m0/s1	241.28360	OOHL	FXCMGCFNLNFLSH-JTQLQIEISA-N		chebi:29348	chebi:22950		cas	147795-39-9;	;pdbechem	LAE;	;kegg	C11841;	;formula	C12H19NO4;	;lipid_maps_instance	LMFA08030004
chebi:17888		chebi:20755	chebi:12230		6-phospho-beta-D-glucosyl-(1->4)-D-glucose		OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O	ITPHOIFCAFNCLL-CUHNMECISA-N	cellobiose monophosphate	6-O-phosphono-beta-D-glucopyranosyl-(1->4)-D-glucopyranose	4-O-(6-O-phosphono-beta-D-glucopyranosyl)-D-glucopyranose	6-phospho-beta-D-glucoside-(1,4)-D-glucose	6'-phosphocellobiose	6'-O-phosphonocellobiose	6-phospho-beta-D-glucosyl-(1,4)-D-glucose	422.27638	C12H23O14P	InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1				beilstein	10613051;	;formula	C12H23O14P
chebi:82581				6-[2,3-Dihydroxy-1-(hydroxymethyl)propyl]-1,2-dihydro-7-hydroxy-9-methoxy-cyclopenta[c][1]benzopyran-3,4-dione		InChI=1S/C17H18O8/c1-24-12-4-10(21)13(8(5-18)11(22)6-19)16-15(12)7-2-3-9(20)14(7)17(23)25-16/h4,8,11,18-19,21-22H,2-3,5-6H2,1H3	OKGOPKLFGPTQFQ-UHFFFAOYSA-N	350.32000	C17H18O8	COc1cc(O)c(C(CO)C(O)CO)c2oc(=O)c3C(=O)CCc3c12				kegg	C19590;	;formula	C17H18O8
chebi:131389				magnesium citrate		Magnesium citrate dibasic	E345	C(CC([O-])=O)(O)(CC([O-])=O)C(O)=O.[Mg+2]	DIXGJWCZQHXZNR-UHFFFAOYSA-L	magnesium 3-carboxy-3-hydroxypentanedioate	C6H6MgO7	214.413	Magnesium hydrogen citrate	InChI=1S/C6H8O7.Mg/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+2/p-2				cas	144-23-0;	;wikipedia	Magnesium_citrate;	;pmid	26886637	26272858	26818765	26751113;	;formula	C6H6MgO7;	;reaxys	15570024
chebi:69208				tumonoic acid B		HYPDCGGBAFGHKA-JILBMGCCSA-N	(2S)-2-[(2R,3S)-2-[(2S)-1-[(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxypropanoic acid	InChI=1S/C28H47NO8/c1-7-9-10-11-12-13-15-19(4)23(30)20(5)25(31)29-17-14-16-22(29)27(34)37-24(18(3)8-2)28(35)36-21(6)26(32)33/h15,18,20-24,30H,7-14,16-17H2,1-6H3,(H,32,33)/b19-15+/t18-,20+,21-,22-,23+,24+/m0/s1	C28H47NO8	525.67470	CCCCCCC\\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@@H](C)C(O)=O		chebi:23643		pmid	21751786;	;formula	C28H47NO8
chebi:130097				1-[(1S,2aR,8bR)-2-[(2-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-methoxyethanone		InChI=1S/C21H21FN2O4/c1-28-12-19(26)23-10-17-20(14-7-3-5-9-16(14)23)18(11-25)24(17)21(27)13-6-2-4-8-15(13)22/h2-9,17-18,20,25H,10-12H2,1H3/t17-,18+,20+/m0/s1	COCC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C3=CC=CC=C3F)CO)C4=CC=CC=C41	384.402	C21H21FN2O4	FNVQGPHQAOFVNP-NLWGTHIKSA-N				lincs	LSM-41647;	;formula	C21H21FN2O4
chebi:108863				N-[(2S,3R)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		C28H31FN6O5	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	550.582	CPPFQQQOTXHNMM-QZTZHPFYSA-N	InChI=1S/C28H31FN6O5/c1-17-14-35(18(2)16-36)27(38)21-5-4-6-22(33-26(37)23-13-30-11-12-31-23)25(21)40-24(17)15-34(3)28(39)32-20-9-7-19(29)8-10-20/h4-13,17-18,24,36H,14-16H2,1-3H3,(H,32,39)(H,33,37)/t17-,18-,24-/m1/s1				lincs	LSM-20262;	;formula	C28H31FN6O5
chebi:101341				N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide		MJQDMCPXEXXQJL-OBWXTZQISA-N	485.549	C26H32FN3O5	InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-11-10-19(28-25(32)20-8-6-7-9-22(20)27)12-21(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17+,24+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C		chebi:24995		lincs	LSM-12706;	;formula	C26H32FN3O5
chebi:60966				Ac-Cha-Gpg-Tic-Met-NH2		YRARGFURTNXRCG-DZUOILHNSA-N	Ac-(Cha)(Gpg)(Tic)M-NH2	CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(N)=O	AcChaGpgTicMetNH2	(3S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-N-[(2S)-1-amino-4-(methylsulfanyl)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide	C34H52N8O5S	InChI=1S/C34H52N8O5S/c1-21(43)38-27(18-22-8-4-3-5-9-22)31(45)40-29(23-12-15-41(16-13-23)34(36)37)33(47)42-20-25-11-7-6-10-24(25)19-28(42)32(46)39-26(30(35)44)14-17-48-2/h6-7,10-11,22-23,26-29H,3-5,8-9,12-20H2,1-2H3,(H2,35,44)(H3,36,37)(H,38,43)(H,39,46)(H,40,45)/t26-,27-,28-,29-/m0/s1	684.89200		chebi:48030		pmid	17081730;	;formula	C34H52N8O5S
chebi:108155				3-[(2-chloro-4-fluorophenoxy)methyl]-1,2,3-benzotriazin-4-one		KSGSVAVYHGQEJB-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=O)N(N=N2)COC3=C(C=C(C=C3)F)Cl	InChI=1S/C14H9ClFN3O2/c15-11-7-9(16)5-6-13(11)21-8-19-14(20)10-3-1-2-4-12(10)17-18-19/h1-7H,8H2	305.692	C14H9ClFN3O2				lincs	LSM-19532;	;formula	C14H9ClFN3O2
chebi:116756				2-[[5-cyano-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,3-thiazin-6-yl]thio]acetic acid ethyl ester		InChI=1S/C17H18N2O5S2/c1-4-24-14(20)9-25-17-11(8-18)15(21)19-16(26-17)10-5-6-12(22-2)13(7-10)23-3/h5-7,16H,4,9H2,1-3H3,(H,19,21)	C17H18N2O5S2	CCOC(=O)CSC1=C(C(=O)NC(S1)C2=CC(=C(C=C2)OC)OC)C#N	WQUZEDLZKAXQDZ-UHFFFAOYSA-N	394.468		chebi:51681		lincs	LSM-28208;	;formula	C17H18N2O5S2
chebi:121987				4-chloro-N-[3-[(3,5-dimethyl-4-isoxazolyl)methylthio]-2-quinoxalinyl]benzenesulfonamide		CC1=C(C(=NO1)C)CSC2=NC3=CC=CC=C3N=C2NS(=O)(=O)C4=CC=C(C=C4)Cl	MLASQECPPSXFLM-UHFFFAOYSA-N	C20H17ClN4O3S2	460.960	InChI=1S/C20H17ClN4O3S2/c1-12-16(13(2)28-24-12)11-29-20-19(22-17-5-3-4-6-18(17)23-20)25-30(26,27)15-9-7-14(21)8-10-15/h3-10H,11H2,1-2H3,(H,22,25)				lincs	LSM-33430;	;formula	C20H17ClN4O3S2
chebi:61726				non-2-enal		3-hexyl-2-propenal	alpha-Nonenyl aldehyde	2-nonen-1-al	140.22270	3-hexylacrolein	BSAIUMLZVGUGKX-UHFFFAOYSA-N	heptylideneacetaldehyde	non-2-enal	C9H16O	3-hexyl-acrolein	[H]C(=O)C([H])=C([H])CCCCCC	InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3	beta-hexylacrolein	2-nonenal		chebi:51688	chebi:61870		wikipedia	2-Nonenal;	;formula	C9H16O;	;lipid_maps_instance	LMFA06000041;	;cas	2463-53-8;	;reaxys	1754308;	;pmid	18875127	23543734	20736172
chebi:15418		chebi:12814	chebi:10874	chebi:23919		ent-kaur-16-en-19-al		ent-kaurenal	JCAVDWHQNFTFBW-LHYCJURKSA-N	286.45160	C20H30O	InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15?,16-,17+,18+,19-,20-/m1/s1	ent-kaur-16-en-19-al	[H]C(=O)[C@]1(C)CCC[C@]2(C)[C@]1([H])CC[C@@]13C[C@H](CC[C@@]21[H])C(=C)C3				beilstein	2468289;	;formula	C20H30O
chebi:68893				Grahamine D, (rel)-		C43H59N3O10	[H][C@]12C[C@@H](O)C[C@]([H])([C@@H](C1)OC(=O)C1C(C(C(=O)O[C@H]3C[C@@]4([H])C[C@@H](OC(=O)C(\\C)=C/C)[C@@]([H])(C3)N4C)C1(C)C(=O)O[C@@H]1C[C@]3([H])C[C@@H](O)C[C@@]1([H])N3C)c1ccccc1)N2C	777.94270	InChI=1S/C43H59N3O10/c1-7-22(2)39(49)54-34-18-26-15-29(21-32(34)46(26)6)53-40(50)37-36(23-11-9-8-10-12-23)38(41(51)55-33-16-24-13-27(47)19-30(33)44(24)4)43(37,3)42(52)56-35-17-25-14-28(48)20-31(35)45(25)5/h7-12,24-38,47-48H,13-21H2,1-6H3/b22-7-/t24-,25-,26-,27+,28+,29-,30+,31+,32+,33+,34+,35+,36?,37?,38?,43?/m0/s1	BAWQSJNAIYVRIL-DGXFYYPGSA-N	rel-1,2-bis{[(3alpha-hydroxytropo-6beta-yl)oxy]carbonyl}-2-methyl-3-{[((6beta-angeloyloxy)-3alpha-yl)oxy]carbonyl}-4-phenylcyclobutanecarboxylate				pmid	22047009;	;formula	C43H59N3O10
chebi:100014				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,5-dimethyl-4-isoxazolesulfonamide		LINNEEFEDHMFDS-CKNLXJGOSA-N	C22H32N4O6S	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C22H32N4O6S/c1-13-10-23-14(2)12-31-19-8-7-17(9-18(19)22(27)26(5)11-20(13)30-6)25-33(28,29)21-15(3)24-32-16(21)4/h7-9,13-14,20,23,25H,10-12H2,1-6H3/t13-,14+,20+/m1/s1	480.580		chebi:24995		lincs	LSM-11393;	;formula	C22H32N4O6S
chebi:115365				(5R,6R,9R)-14-[[cyclobutyl(oxo)methyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	C26H40N4O5	SZRRAHWFAJRXLY-PNCHPQGNSA-N	InChI=1S/C26H40N4O5/c1-16(2)27-26(33)30-13-17(3)23(34-6)14-29(5)25(32)21-11-10-20(12-22(21)35-15-18(30)4)28-24(31)19-8-7-9-19/h10-12,16-19,23H,7-9,13-15H2,1-6H3,(H,27,33)(H,28,31)/t17-,18-,23+/m1/s1	488.621		chebi:24995		lincs	LSM-26822;	;formula	C26H40N4O5
chebi:67854				pescaprein XXIV		(11S)-jalapinolic acid11-O-alpha-L-rhamnopyranosyl-(1->3)-O-[2-O-(trans-cinnamoyl)-4-O-(2S-methylbutanoyl)-alpha-L-rhamnopyranosyl-(1->4)]-O-[2-O-n-decanoyl]-alpha-L-rhamnopyranosyl-(1->4)-O-alpha-L-rhamnopyranosyl-(1->2)-O-beta-D-fucopyranoside-(1,3''-lactone)	C70H112O25	InChI=1S/C70H112O25/c1-10-13-15-16-18-22-30-36-48(72)90-64-63(95-66-54(78)52(76)50(74)40(5)82-66)59(93-69-62(89-49(73)38-37-45-31-26-24-27-32-45)55(79)57(42(7)85-69)91-65(81)39(4)12-3)44(9)86-70(64)92-58-43(8)84-67-56(80)60(58)88-47(71)35-29-23-20-17-19-21-28-34-46(33-25-14-11-2)87-68-61(94-67)53(77)51(75)41(6)83-68/h24,26-27,31-32,37-44,46,50-64,66-70,74-80H,10-23,25,28-30,33-36H2,1-9H3/b38-37+/t39-,40-,41+,42-,43-,44-,46-,50-,51-,52+,53-,54+,55+,56+,57-,58-,59-,60-,61+,62+,63+,64+,66-,67-,68-,69-,70-/m0/s1	QXPDXWGBMMLGKK-VZNFXGFUSA-N	CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2OC(=O)\\C=C\\c2ccccc2)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	1353.62330		chebi:63944	chebi:87658	chebi:36087		pmid	21338052;	;formula	C70H112O25;	;reaxys	21523282
chebi:32241				Tofisopam		C22H26N2O4	Tofisopam				cas	22345-47-7;	;kegg	D01254;	;formula	C22H26N2O4
chebi:131616				5-(beta-D-glucosylmethyl)cytosine		5-beta-D-glucosylmethylcytosine	C11H17N3O7	beta-D-glucosyl-5-hydroxymethylcytosine	beta-glucosyl-5-hydroxymethylcytosine	5-gmC	5-glucosylmethylcytosine	SBHSUMUTJOPRIK-HPFNVAMJSA-N	InChI=1S/C11H17N3O7/c12-9-4(1-13-11(19)14-9)3-20-10-8(18)7(17)6(16)5(2-15)21-10/h1,5-8,10,15-18H,2-3H2,(H3,12,13,14,19)/t5-,6-,7+,8-,10-/m1/s1	[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)OCC2=CNC(N=C2N)=O)CO)O)O	(4-amino-2-oxo-1,2-dihydropyrimidin-5-yl)methyl beta-D-glucopyranoside	303.269		chebi:22798		pmid	21151123;	;formula	C11H17N3O7
chebi:37145				(S)-epichlorohydrin		[H][C@@]1(CCl)CO1	(S)-epichlorohydrin	C3H5ClO	(S)-(chloromethyl)oxirane	BRLQWZUYTZBJKN-GSVOUGTGSA-N	(2S)-2-(chloromethyl)oxirane	92.52390	InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1		chebi:37144		cas	67843-74-7;	;beilstein	5725852	1420784;	;formula	C3H5ClO
chebi:64021				(S,R,R,R)-nebivolol		(+)-(S,R,R,R)-nebivolol	C22H25F2NO4	[H][C@@]1(CCc2cc(F)ccc2O1)[C@H](O)CNC[C@@H](O)[C@]1([H])CCc2cc(F)ccc2O1	(1R,1'R)-2,2'-iminobis{1-[(2R,2'S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol}	(+)-RRRS-nebivolol	(S,R,R,R)-nebivolol	[2S,alphaR,2'R,alpha'R]-alpha,alpha'-[imino-bis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol]	KOHIRBRYDXPAMZ-YHBROIRLSA-N	(S,R,R,R)-alpha,alpha'-[iminobis(methylene)]bis(6-fluoro-3H,4H-dihydro-2H-1-benzopyran-2-methanol)	InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/m1/s1	d-nebivolol	405.43500		chebi:64019		reaxys	4789057;	;formula	C22H25F2NO4
chebi:106092				N-[[(2S,3S)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridinecarboxamide		464.558	C26H32N4O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=CC=CC=N4)[C@@H](C)CO	HJKYHUWIGCJTPR-IUKKYPGJSA-N	InChI=1S/C26H32N4O4/c1-17-14-30(18(2)16-31)25(32)21-12-20(19-8-4-5-9-19)13-28-24(21)34-23(17)15-29(3)26(33)22-10-6-7-11-27-22/h6-8,10-13,17-18,23,31H,4-5,9,14-16H2,1-3H3/t17-,18-,23+/m0/s1		chebi:25529		lincs	LSM-17453;	;formula	C26H32N4O4
chebi:106427				1-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		InChI=1S/C27H36N4O5/c1-6-25(32)31-15-18(2)24(35-5)16-30(4)26(33)22-13-12-21(14-23(22)36-17-19(31)3)29-27(34)28-20-10-8-7-9-11-20/h7-14,18-19,24H,6,15-17H2,1-5H3,(H2,28,29,34)/t18-,19-,24+/m0/s1	CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)OC[C@@H]1C)C)OC)C	496.600	XAICKZHKLVEFIU-AXHZCLLHSA-N	C27H36N4O5		chebi:24995		lincs	LSM-17786;	;formula	C27H36N4O5
chebi:107976				3,3-bis(4-hydroxy-3-methylphenyl)-1H-indol-2-one		CC1=C(C=CC(=C1)C2(C3=CC=CC=C3NC2=O)C4=CC(=C(C=C4)O)C)O	ZEKCYPANSOJWDH-UHFFFAOYSA-N	C22H19NO3	InChI=1S/C22H19NO3/c1-13-11-15(7-9-19(13)24)22(16-8-10-20(25)14(2)12-16)17-5-3-4-6-18(17)23-21(22)26/h3-12,24-25H,1-2H3,(H,23,26)	345.392				lincs	LSM-19353;	;formula	C22H19NO3
chebi:34935				propyzamide		Kerb	Rustler	3,5-dichloro-N-(1,1-dimethylprop-2-ynyl)benzamide	3,5-dichloro-N-(1,1-dimethyl-2-propyn-1-yl)benzamide	256.128	3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide	C#CC(NC(C1=CC(=CC(=C1)Cl)Cl)=O)(C)C	InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)	Kerb Flo	PHNUZKMIPFFYSO-UHFFFAOYSA-N	C12H11Cl2NO	Cohort	Pronamide		chebi:23697	chebi:22702	chebi:73477		pesticides	propyzamide;	;kegg	C14333;	;formula	C12H11Cl2NO;	;cas	23950-58-5;	;patent	US3640699	US3534908;	;reaxys	882391;	;pmid	25092647	25846366	25846364	25707858	25541381
chebi:103848				4-[[4-(4-methoxyphenyl)-2-thiazolyl]amino]benzenesulfonamide		C16H15N3O3S2	361.441	COC1=CC=C(C=C1)C2=CSC(=N2)NC3=CC=C(C=C3)S(=O)(=O)N	InChI=1S/C16H15N3O3S2/c1-22-13-6-2-11(3-7-13)15-10-23-16(19-15)18-12-4-8-14(9-5-12)24(17,20)21/h2-10H,1H3,(H,18,19)(H2,17,20,21)	UVXFVKPLLNBRNZ-UHFFFAOYSA-N		chebi:35358		lincs	LSM-15198;	;formula	C16H15N3O3S2
chebi:94929				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-thiophenesulfonamide		612.591	IMPBBHMDJCWLCX-NXMSCROESA-N	InChI=1S/C27H31Cl2N3O5S2/c1-17-13-32(18(2)16-33)27(34)20-6-4-7-23(30-39(35,36)25-8-5-11-38-25)26(20)37-24(17)15-31(3)14-19-9-10-21(28)22(29)12-19/h4-12,17-18,24,30,33H,13-16H2,1-3H3/t17-,18+,24-/m1/s1	C27H31Cl2N3O5S2	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=CS3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO		chebi:35358		lincs	LSM-6148;	;formula	C27H31Cl2N3O5S2
chebi:83027				16beta-hydroxytestosterone		C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@H](O)[C@@H]2O	YMCWOAZGWMZGQT-KYQPOWKGSA-N	C19H28O3	16beta,17beta-dihydroxyandrost-4-en-3-one	304.42380	InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1		chebi:47909		pmid	9419269;	;formula	C19H28O3;	;reaxys	2625788
chebi:104572				1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C31H44N4O7	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)C	584.705	InChI=1S/C31H44N4O7/c1-20-16-35(21(2)18-36)30(37)25-14-23(32-31(38)33-24-10-12-27-28(15-24)41-19-40-27)9-11-26(25)42-22(3)8-6-7-13-39-29(20)17-34(4)5/h9-12,14-15,20-22,29,36H,6-8,13,16-19H2,1-5H3,(H2,32,33,38)/t20-,21+,22+,29-/m1/s1	BFYBBBSDVFDXJC-KJRCIBJNSA-N		chebi:24995		lincs	LSM-15936;	;formula	C31H44N4O7
chebi:98575				2-[(1S,3S,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		410.507	LSNSUZUVRXFZLV-KGELDTGKSA-N	InChI=1S/C24H30N2O4/c1-15(16-7-5-4-6-8-16)25-23(28)13-18-12-20-19-11-17(26(2)3)9-10-21(19)30-24(20)22(14-27)29-18/h4-11,15,18,20,22,24,27H,12-14H2,1-3H3,(H,25,28)/t15-,18-,20+,22-,24-/m0/s1	C24H30N2O4	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)N(C)C				lincs	LSM-9954;	;formula	C24H30N2O4
chebi:125060				(1R,5S)-7-[4-(2-fluorophenyl)phenyl]-3-(phenylmethyl)-3,6-diazabicyclo[3.1.1]heptane		C1[C@@H]2C([C@@H](N2)CN1CC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=CC=C5F	YOBJBXSZBMQTLF-VSGJHWFKSA-N	C24H23FN2	InChI=1S/C24H23FN2/c25-21-9-5-4-8-20(21)18-10-12-19(13-11-18)24-22-15-27(16-23(24)26-22)14-17-6-2-1-3-7-17/h1-13,22-24,26H,14-16H2/t22-,23+,24?	358.452				lincs	LSM-36522;	;formula	C24H23FN2
chebi:58964				cyanuric chloride		Clc1nc(Cl)nc(Cl)n1	s-Triazine trichloride	2,4,6-Trichloro-sym-triazine	Cyanuric acid trichloride	C3Cl3N3	sym-Trichlorotriazine	Trichlorocyanidine	MGNCLNQXLYJVJD-UHFFFAOYSA-N	InChI=1S/C3Cl3N3/c4-1-7-2(5)9-3(6)8-1	Tricyanogen chloride	Cyanuric trichloride	Cyanuryl chloride	2,4,6-trichloro-1,3,5-triazine	184.41100	2,4,6-Trichloro-s-triazine	Cyanuric acid chloride				cas	108-77-0;	;beilstein	124246;	;pmid	9819302;	;formula	C3Cl3N3;	;patent	US2491459
chebi:98570				(2R,3S,4S)-1-(5-ethyl-1,3-thiazol-2-yl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]azetidine-2-carbonitrile		365.494	DBBLKINRPPNEJI-ZCNNSNEGSA-N	C21H23N3OS	CCC1=CN=C(S1)N2[C@@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C#CC(C)C)CO	InChI=1S/C21H23N3OS/c1-4-17-12-23-21(26-17)24-18(11-22)20(19(24)13-25)16-9-7-15(8-10-16)6-5-14(2)3/h7-10,12,14,18-20,25H,4,13H2,1-3H3/t18-,19+,20-/m0/s1				lincs	LSM-9949;	;formula	C21H23N3OS
chebi:111517				dimethylmalonic acid		dimethylpropanedioic acid	O=C(O)C(C(O)=O)(C)C	C5H8O4	132.115	2,2-Dimethylmalonic acid	OREAFAJWWJHCOT-UHFFFAOYSA-N	InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)		chebi:35692		cas	595-46-0;	;hmdb	HMDB02001;	;reaxys	774375;	;formula	C5H8O4;	;pmid	10427013	23957650	1793508
chebi:63018				potassium L-tartrate		dipotassium tartrate	Potassium tartrate	L-(+)-tartaric acid potassium salt	(2R,3R)-2,3-dihydroxybutanedioic acid, potassium salt	cream of tartar	L-(+)-tartaric acid dipotassium salt	C4H4K2O6	[K+].[K+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O	AVTYONGGKAJVTE-OLXYHTOASA-L	(2R,3R)-2,3-dihydroxybutanedioic acid, dipotassium salt	226.26760	dipotassium (2R,3R)-2,3-dihydroxybutanedioate	argol	InChI=1S/C4H6O6.2K/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2/t1-,2-;;/m1../s1				cas	921-53-9;	;wikipedia	Potassium_tartrate;	;reaxys	6453065;	;formula	C4H4K2O6
chebi:115468				7-methyl-N-[4-(4-morpholinyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide		OFQLWGKWGGQSTA-UHFFFAOYSA-N	338.364	CC1=CC=NC2=NC(=NN12)C(=O)NC3=CC=C(C=C3)N4CCOCC4	InChI=1S/C17H18N6O2/c1-12-6-7-18-17-20-15(21-23(12)17)16(24)19-13-2-4-14(5-3-13)22-8-10-25-11-9-22/h2-7H,8-11H2,1H3,(H,19,24)	C17H18N6O2				lincs	LSM-26925;	;formula	C17H18N6O2
chebi:59310				alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc		InChI=1S/C20H35NO14/c1-5-10(24)13(27)14(28)19(31-5)35-17-11(25)6(2)32-20(15(17)29)34-16-9(21-7(3)23)18(30)33-8(4-22)12(16)26/h5-6,8-20,22,24-30H,4H2,1-3H3,(H,21,23)/t5-,6-,8+,9+,10-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20-/m0/s1	AAJCMLMPKXXXJD-BJRZJUBRSA-N	C20H35NO14	alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc	Rhaalpha(1-3)Rhaalpha(1-3)GlcNAcbeta	513.49020	alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O				pmid	16032350;	;formula	C20H35NO14
chebi:27999		chebi:9616	chebi:27019		tolbutamide		N-Butyl-N'-(4-methylphenylsulfonyl)urea	3-(p-Tolyl-4-sulfonyl)-1-butylurea	N-n-Butyl-N'-tosylurea	tolbutamidum	1-Butyl-3-tosylurea	tolbutamide	C12H18N2O3S	N-[(butylamino)carbonyl]-4-methylbenzenesulfonamide	N-(Sulfonyl-p-methylbenzene)-N'-N-butylurea	N-Butyl-N'-(p-tolylsulfonyl)urea	Orinase (TN)	N-(4-Methylbenzenesulfonyl)-N'-butylurea	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1	270.34800	N-(p-Methylbenzenesulfonyl)-N'-butylurea	tolbutamida	1-Butyl-3-(p-methylphenylsulfonyl)urea	N-(4-Methylphenylsulfonyl)-N'-butylurea	N-Butyl-N'-p-toluenesulfonylurea	1-Butyl-3-(p-tolylsulfonyl)urea	1-p-Toluenesulfonyl-3-butylurea	Tolbutamide	JLRGJRBPOGGCBT-UHFFFAOYSA-N	InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)	Tolylsulfonylbutylurea		chebi:76983		wikipedia	Tolbutamide;	;lincs	LSM-3907;	;kegg	D00380	C07148;	;formula	C12H18N2O3S;	;drugbank	DB01124;	;cas	64-77-7;	;patent	DE1066575	US2968158	GB808071;	;pmid	21535124	22079696	12355256	21712613	16426753	21827497	15655519	12042355	22028182	16290322	11911494	19059420	21178111	21193530	21831467	15620874	20880646	15207658	21757329	21471135	15317941	11840346	11835228;	;reaxys	1984428
chebi:28489		chebi:1045	chebi:19509		2-chloro(maleyl)acetic acid		192.554	QOHGUQUQCPIROQ-DAFODLJHSA-N	InChI=1S/C6H5ClO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/b4-1+	C6H5ClO5	2-chloromaleylacetate	OC(=O)CC(=O)\\C=C(\\Cl)C(O)=O	2-Chloromaleylacetate				cas	24759-04-4;	;um-bbd_compid	c0098;	;kegg	C06329;	;knapsack	C00007488;	;formula	C6H5ClO5
chebi:29479				methyl 3-hydroxypalmitate		InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3	CCCCCCCCCCCCCC(O)CC(=O)OC	C17H34O3	YBTWUESFQWFDMR-UHFFFAOYSA-N	3-Hydroxy-palmitic acid methyl ester	methyl 3-hydroxyhexadecanoate	286.45010		chebi:4986		beilstein	1873750;	;kegg	C11849;	;formula	C17H34O3;	;lipid_maps_instance	LMFA01050427;	;cas	51883-36-4;	;patent	WO2004083420	US2006194295	US7341857;	;reaxys	1873750
chebi:115800				1-(3-fluorophenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33FN4O4	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C	IAEXBJMXVKONHW-DGGJZMOXSA-N	472.553	InChI=1S/C25H33FN4O4/c1-16-13-29(3)17(2)15-34-22-12-20(28-25(32)27-19-8-6-7-18(26)11-19)9-10-21(22)24(31)30(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17+,23+/m1/s1		chebi:24995		lincs	LSM-27257;	;formula	C25H33FN4O4
chebi:17260		chebi:3236	chebi:22952	chebi:13927	chebi:13925		butanoyl dihydrogen phosphate		Butanoylphosphate	168.08502	Butanoyl phosphate	butanoyl dihydrogen phosphate	InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)	JSHMCUNOMIZJDJ-UHFFFAOYSA-N	CCCC(=O)OP(O)(O)=O	C4H9O5P		chebi:16826		kegg	C02527;	;formula	C4H9O5P
chebi:57841				4-amino-2-methyl-5-diphosphonatooxymethylpyrimidine(3-)		Cc1ncc(COP([O-])(=O)OP([O-])([O-])=O)c(N)n1	AGQJQCFEPUVXNK-UHFFFAOYSA-K	4-amino-2-methyl-5-diphosphonatooxymethylpyrimidine trianion	4-amino-2-methyl-5-(diphosphonooxymethyl)pyrimidine	296.09110	(4-amino-2-methylpyrimidin-5-yl)methyl diphosphate	C6H8N3O7P2	InChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)/p-3				beilstein	7229943;	;formula	C6H8N3O7P2
chebi:77330				polyunsaturated fatty acyl-CoA(4-)		C22H31N7O17P3SR	PUFA-CoA(4-)	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O	polyunsaturated fatty acyl-CoA		chebi:77632		formula	C22H31N7O17P3SR
chebi:108851				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		C28H35Cl2N5O5S	InChI=1S/C28H35Cl2N5O5S/c1-18-12-35(19(2)16-36)28(37)11-21-10-22(32-41(38,39)27-15-34(4)17-31-27)6-8-25(21)40-26(18)14-33(3)13-20-5-7-23(29)24(30)9-20/h5-10,15,17-19,26,32,36H,11-14,16H2,1-4H3/t18-,19-,26-/m0/s1	VWQPHETXZDMYNJ-DGUDUIIESA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	624.581		chebi:35358		lincs	LSM-20250;	;formula	C28H35Cl2N5O5S
chebi:97064				N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5R,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide		505.389	C1C[C@H]([C@H](O[C@@H]1CC(=O)NCC2=CC(=C(C=C2)Cl)Cl)CO)NS(=O)(=O)C3=CC=C(C=C3)F	IBEFNTNFDPOULD-CWFSZBLJSA-N	C21H23Cl2FN2O5S	InChI=1S/C21H23Cl2FN2O5S/c22-17-7-1-13(9-18(17)23)11-25-21(28)10-15-4-8-19(20(12-27)31-15)26-32(29,30)16-5-2-14(24)3-6-16/h1-3,5-7,9,15,19-20,26-27H,4,8,10-12H2,(H,25,28)/t15-,19+,20+/m0/s1				lincs	LSM-8443;	;formula	C21H23Cl2FN2O5S
chebi:69816				fischeroside B		InChI=1S/C35H44O15/c1-14-6-23-33(45,29(14)43)11-17(7-19-28-32(4,5)34(28,50-16(3)36)10-15(2)35(19,23)46)12-48-31-27(42)26(41)25(40)22(49-31)13-47-30(44)18-8-20(37)24(39)21(38)9-18/h6-9,15,19,22-23,25-28,31,37-42,45-46H,10-13H2,1-5H3/t15-,19+,22-,23-,25-,26+,27-,28-,31-,33-,34+,35-/m1/s1	[H][C@@]12C=C(CO[C@@H]3O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(C)=O)[C@@]2([H])C1(C)C	Prostratin 20-O-(6'-galloyl)-beta-D-glucopyranoside	704.71490	C35H44O15	HILKKSGKHWLFAN-QWOHJRRRSA-N				pmid	21534540;	;formula	C35H44O15
chebi:62175				[3)-alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->]n		584.56480	[3)-alpha-D-rhamnopyranosyl-(1->3)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->]n	[3)-alpha-D-Rha-(1->3)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->2)-alpha-D-Rhap-(1->]n	C24H40O16	[3)-alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->]n				pmid	10559159;	;formula	C24H40O16
chebi:81934				nabam		disodium ethylenebis(dithiocarbamate)	Spring-bak	disodium ethane-1,2-diyldicarbamodithioate	disodium N,N'-1,2-ethanediylbis(carbamodithioate)	sodium ethylenebis(dithiocarbamate)	256.34300	disodium N,N'-ethane-1,2-diyldicarbamodithioate	UQJQVUOTMVCFHX-UHFFFAOYSA-L	InChI=1S/C4H8N2S4.2Na/c7-3(8)5-1-2-6-4(9)10;;/h1-2H2,(H2,5,7,8)(H2,6,9,10);;/q;2*+1/p-2	nabame	Dinatrium-(N,N'-aethylen-bis(dithiocarbamat))	Di-natrium-aethylenbisdithiocarbamat	1,2-ethanediylbiscarbamodithioic acid disodium salt	C4H6N2Na2S4	disodium ethylene-1,2-bisdithiocarbamate	Dithane A-40	Parzate	[Na+].[Na+].[S-]C(=S)NCCNC([S-])=S	N,N'-ethylene bis(dithiocarbamate de sodium)				pesticides	nabam;	;kegg	C18748;	;hmdb	HMDB31224;	;formula	C4H6N2Na2S4;	;cas	142-59-6;	;patent	US1504404	US2317765;	;pmid	18966479	1161698	1929852	23799268	17797593	1904852
chebi:36215				(S)-4-hydroxylauric acid		CCCCCCCC[C@H](O)CCC(O)=O	UZNDHCZORMBARB-NSHDSACASA-N	(S)-(+)-4-hydroxydodecanoic acid	(S)-(+)-4-hydroxylauric acid	216.31716	(4S)-4-hydroxydodecanoic acid	C12H24O3	InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1		chebi:36214		beilstein	5731726;	;reaxys	5731726;	;formula	C12H24O3;	;pmid	20708940
chebi:120288				2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		417.499	C22H31N3O5	NQVHKOMHSOOYQX-RSPOEFSDSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	InChI=1S/C22H31N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-8,16,18-20,26H,9-15H2,1H3,(H,23,27)(H,24,28)/t16-,18-,19+,20-/m1/s1		chebi:22475		lincs	LSM-31731;	;formula	C22H31N3O5
chebi:35819		chebi:22919	chebi:3166		branched-chain fatty acid		branched-chain fatty acids	BCFA	BCFAs	Branched chain fatty acid	branched fatty acid	branched fatty acids		chebi:35366		kegg	C05996;	;pmid	18318842
chebi:83249				N-(2-hydroxyacyl)-beta-D-galactosylsphinganine		CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*]	N-(2-hydroxyacyl)-beta-D-galactosyl-sphinganine	N-(2-hydroxyacyl)-beta-D-galactosyldihydrosphingosine	C26H50NO9R		chebi:36498		pmid	8713090	8603914;	;formula	C26H50NO9R
chebi:59641				alpha-L-Rhap-(1->2)-alpha-L-Rhap		6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose	310.29770	InChI=1S/C12H22O9/c1-3-6(14)8(16)10(11(18)19-3)21-12-9(17)7(15)5(13)4(2)20-12/h3-18H,1-2H3/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m0/s1	6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranose	2-O-(alpha-L-rhamnopyranosyl)-alpha-L-rhamnopyranose	LGZDMFLDPIGJEV-RTCVGBHASA-N	C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O	alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranose	alpha-L-Rha-(1->2)-alpha-L-Rha	C12H22O9				beilstein	1686135;	;pmid	2438343;	;formula	C12H22O9
chebi:72866				8-HETrE		8-hydroxy-9E,11Z,14Z-icosatrienoic acid	8-hydroxy-9E,11Z,14Z-eicosatrienoic acid	(9E,11Z,14Z)-8-hydroxyeicosa-9,11,14-trienoic acid	InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+	(9E,11Z,14Z)-8-hydroxyicosa-9,11,14-trienoic acid	C20H34O3	322.48220	SKIQVURLERJJCK-SFULQBOPSA-N	CCCCC\\C=C/C\\C=C/C=C/C(O)CCCCCCC(O)=O		chebi:72793		formula	C20H34O3
chebi:123941				1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C31H44N4O7	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C	InChI=1S/C31H44N4O7/c1-20-16-35(21(2)18-36)30(37)25-14-23(32-31(38)33-24-10-12-27-28(15-24)41-19-40-27)9-11-26(25)42-22(3)8-6-7-13-39-29(20)17-34(4)5/h9-12,14-15,20-22,29,36H,6-8,13,16-19H2,1-5H3,(H2,32,33,38)/t20-,21+,22-,29-/m0/s1	584.705	BFYBBBSDVFDXJC-NVHIWKGNSA-N		chebi:24995		lincs	LSM-35383;	;formula	C31H44N4O7
chebi:69593				marinacarboline B		CC(=O)c1nc(cc2c3ccccc3[nH]c12)C(=O)NCCc1ccc(O)cc1	373.40460	InChI=1S/C22H19N3O3/c1-13(26)20-21-17(16-4-2-3-5-18(16)24-21)12-19(25-20)22(28)23-11-10-14-6-8-15(27)9-7-14/h2-9,12,24,27H,10-11H2,1H3,(H,23,28)	1-acetyl-N-[2-(4-hydroxyphenyl)ethyl]-9H-beta-carboline-3-carboxamide	4'O - desmethyl marinacarboline A	C22H19N3O3	XHHABJFVNYNXCX-UHFFFAOYSA-N		chebi:51867	chebi:29347		pmid	21977916;	;formula	C22H19N3O3
chebi:96439				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-2-naphthalenesulfonamide		QVHCTLOUCAXGOY-OHUGHZGNSA-N	InChI=1S/C26H35N5O5S/c1-19-14-31(20(2)17-32)26(33)9-6-12-30-15-23(27-28-30)18-36-25(19)16-29(3)37(34,35)24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13,15,19-20,25,32H,6,9,12,14,16-18H2,1-3H3/t19-,20+,25-/m1/s1	C26H35N5O5S	529.654	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC4=CC=CC=C4C=C3)N=N2)[C@@H](C)CO				lincs	LSM-7818;	;formula	C26H35N5O5S
chebi:84934				ethyl palmitoleate		Ethyl-cis-9-Hexadecenoate	ethyl (9Z)-hexadec-9-enoate	JELGPLUONQGOHF-KTKRTIGZSA-N	cis-9-hexadecenoic acid ethyl ester	Ethyl (Z)-9-palmitoleate	CCCCCC\\C=C/CCCCCCCC(=O)OCC	palmitoleic acid ethyl ester	C18H34O2	282.46140	InChI=1S/C18H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h9-10H,3-8,11-17H2,1-2H3/b10-9-	ethyl (9Z)-hexadecenoate		chebi:13209		cas	56219-10-4;	;pmid	24635199;	;formula	C18H34O2;	;reaxys	1911120
chebi:25400				monoiodotyrosine		monoiodotyrosines		chebi:24865		formula	
chebi:67035				N-octadecanoyl-4-hydroxysphinganine		N-octadecanoylphytoceramide	IEZRNEGTKRQRFV-LFBNJJMOSA-N	583.96910	N-stearoylphytosphingosine	N-octadecanoylphytosphingosine	N-stearoylphytoceramide	N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octadecanamide	N-stearoyl-4-hydroxysphinganine	N-(octadecanoyl)-4R-hydroxysphinganine	Cer(t18:0/18:0)	PHC-B 18:0/18:0	C36H73NO4	N-(octadecanoyl)-4-hydroxysphinganine	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	N-(stearoyl)-phytoceramide	N-(octadecanoyl)-phytoceramide	InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-34,36,38-39,41H,3-32H2,1-2H3,(H,37,40)/t33-,34+,36-/m0/s1		chebi:31998		reaxys	8963541;	;formula	C36H73NO4;	;lipid_maps_instance	LMSP02030006
chebi:104593				N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C29H42N4O5	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C	526.669	InChI=1S/C29H42N4O5/c1-20-17-33(21(2)19-34)29(36)25-16-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)38-22(3)8-6-7-15-37-27(20)18-32(4)5/h9-14,16,20-22,27,34H,6-8,15,17-19H2,1-5H3,(H,31,35)/t20-,21+,22-,27+/m0/s1	FBKKOHUHBUWDTB-JLFWUPFSSA-N		chebi:24995		lincs	LSM-15956;	;formula	C29H42N4O5
chebi:103783				1-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea		C32H46N4O5	InChI=1S/C32H46N4O5/c1-22-18-36(23(2)21-37)31(38)17-25-16-27(34-32(39)33-26-10-13-28(40-4)14-11-26)12-15-29(25)41-30(22)20-35(3)19-24-8-6-5-7-9-24/h10-16,22-24,30,37H,5-9,17-21H2,1-4H3,(H2,33,34,39)/t22-,23+,30+/m0/s1	QTHBIZIZCLMCFV-DDFCPOBKSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	566.733				lincs	LSM-15127;	;formula	C32H46N4O5
chebi:111704				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		DJIXJENXBPUHIX-TWOQFEAHSA-N	460.567	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	InChI=1S/C24H36N4O5/c1-14(2)25-24(32)27(5)12-20-15(3)11-28(16(4)13-29)23(31)18-7-6-8-19(21(18)33-20)26-22(30)17-9-10-17/h6-8,14-17,20,29H,9-13H2,1-5H3,(H,25,32)(H,26,30)/t15-,16-,20+/m0/s1	C24H36N4O5				lincs	LSM-23118;	;formula	C24H36N4O5
chebi:62592				(2R)-2-[(1R)-1-hydroxy-18-\{(1S,2R)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl\}octadecyl]hexacosanoic acid		1254.24100	InChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-82(85(87)88)83(86)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-80-78-81(80)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-84(89-4)79(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)/t79-,80+,81-,82-,83-,84-/m1/s1	AAIWMXAOKUXQTP-QEJDOUKDSA-N	(2R)-2-[(1R)-1-hydroxy-18-{(1S,2R)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid	C85H168O4	CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCC[C@@H](OC)[C@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O		chebi:62583		pmid	20875402;	;formula	C85H168O4
chebi:115630				4-[3-methyl-5-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid methyl ester		QQXYVCDNGJFOJM-UHFFFAOYSA-N	InChI=1S/C21H19N3O3/c1-12-4-10-16(11-5-12)24-19(17-13(2)22-23-18(17)20(24)25)14-6-8-15(9-7-14)21(26)27-3/h4-11,19H,1-3H3,(H,22,23)	361.395	C21H19N3O3	CC1=CC=C(C=C1)N2C(C3=C(NN=C3C2=O)C)C4=CC=C(C=C4)C(=O)OC		chebi:36054		lincs	LSM-27087;	;formula	C21H19N3O3
chebi:107631				8-phenyl-1,3-dipropyl-7H-purine-2,6-dione		CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=CC=C3	C17H20N4O2	InChI=1S/C17H20N4O2/c1-3-10-20-15-13(16(22)21(11-4-2)17(20)23)18-14(19-15)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,18,19)	312.367	CLIGSMOZKDCDRZ-UHFFFAOYSA-N				lincs	LSM-18988;	;formula	C17H20N4O2
chebi:34679				Di-n-octyl phthalate		Dioctyl 1,2-benzenedicarboxylate	CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC	390.557	Bis(n-octyl) phthalate	InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3	Di-n-octyl phthalate	C24H38O4	MQIUGAXCHLFZKX-UHFFFAOYSA-N		chebi:35484		cas	117-84-0;	;kegg	C14227;	;formula	C24H38O4
chebi:96514				1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		CCCNC(=O)N(C)C[C@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CN=CN=C3)[C@@H](C)CO)C	InChI=1S/C23H33N5O5S/c1-5-8-26-23(30)27(4)13-21-16(2)12-28(17(3)14-29)34(31,32)22-7-6-18(9-20(22)33-21)19-10-24-15-25-11-19/h6-7,9-11,15-17,21,29H,5,8,12-14H2,1-4H3,(H,26,30)/t16-,17+,21+/m1/s1	NMUQMAVVZJKKCB-WWMYMODYSA-N	491.606	C23H33N5O5S				lincs	LSM-7893;	;formula	C23H33N5O5S
chebi:92780				1-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione		C21H12F4N2O3	AWIDPYRUVXANEO-UHFFFAOYSA-N	InChI=1S/C21H12F4N2O3/c22-18-8-5-14(10-26-18)13-3-1-12(2-4-13)11-27-17-7-6-15(30-21(23,24)25)9-16(17)19(28)20(27)29/h1-10H,11H2	416.326	C1=CC(=CC=C1CN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O)C4=CN=C(C=C4)F				lincs	LSM-2981;	;formula	C21H12F4N2O3
chebi:29915				hydroxylium		hydridooxygen(1+)	MSCUNRCIQGLERU-UHFFFAOYSA-N	[OH](+)	InChI=1S/HO/h1H/q+1	HO	hydroxylium	17.00734	[O+][H]	HO(+)	hydroxyl cation	oxidanylium				cas	12259-29-9;	;gmelin	107;	;formula	HO
chebi:107829				7-chloro-N-[(2-methylphenyl)methylideneamino]-4-quinolinamine		C17H14ClN3	CC1=CC=CC=C1C=NNC2=C3C=CC(=CC3=NC=C2)Cl	NQAPTYPJVMULPE-UHFFFAOYSA-N	InChI=1S/C17H14ClN3/c1-12-4-2-3-5-13(12)11-20-21-16-8-9-19-17-10-14(18)6-7-15(16)17/h2-11H,1H3,(H,19,21)	295.767				lincs	LSM-19206;	;formula	C17H14ClN3
chebi:96480				(2S)-2-[(4S,5S)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	InChI=1S/C26H37N3O5S/c1-19-15-29(20(2)18-30)35(31,32)26-7-6-22(23-5-4-10-27-14-23)13-24(26)34-25(19)17-28(3)16-21-8-11-33-12-9-21/h4-7,10,13-14,19-21,25,30H,8-9,11-12,15-18H2,1-3H3/t19-,20-,25+/m0/s1	C26H37N3O5S	IXCMNLOSFSWDKI-ZYLNGJIFSA-N	503.656		chebi:35618		lincs	LSM-7859;	;formula	C26H37N3O5S
chebi:46696				octadec-7-ene		C18H36	octadec-7-ene		chebi:37606		formula	C18H36
chebi:128679				N-[(3R,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4CCCCC4	InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h13-18,20,25-28,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27-,33-/m1/s1	608.813	C35H52N4O5	PRNQDRDIWPOXBY-GLPSKGHJSA-N		chebi:24995		lincs	LSM-40233;	;formula	C35H52N4O5
chebi:110922				4-[[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C32H47N3O6/c1-22-18-35(23(2)21-36)31(37)28-17-27(33(4)5)14-15-29(28)41-24(3)9-7-8-16-40-30(22)20-34(6)19-25-10-12-26(13-11-25)32(38)39/h10-15,17,22-24,30,36H,7-9,16,18-21H2,1-6H3,(H,38,39)/t22-,23+,24+,30-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O	JGZXBABAHUXSMS-YTNVWYNJSA-N	569.733	C32H47N3O6		chebi:24995		lincs	LSM-22366;	;formula	C32H47N3O6
chebi:126840				LSM-38403		HFXWOQOWUWFQKI-XPNTWCBSSA-N	InChI=1S/C23H25FN2O2/c1-2-3-16-4-8-18(9-5-16)23-20-13-25(12-17-6-10-19(24)11-7-17)14-22(28)26(20)21(23)15-27/h2-11,20-21,23,27H,12-15H2,1H3/t20-,21-,23+/m1/s1	C23H25FN2O2	CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)CC4=CC=C(C=C4)F	380.456				lincs	LSM-38403;	;formula	C23H25FN2O2
chebi:75790				kaempferol 7-O-beta-D-glucopyranoside		448.37690	C21H20O11	YPWHZCPMOQGCDQ-HMGRVEAOSA-N	InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1	3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O		chebi:28802	chebi:22798		cas	52222-74-9;	;pmid	12770606	15043425	10989844;	;formula	C21H20O11;	;reaxys	68205
chebi:30603				diselanide		HSe2	HSeSe(-)	AVJWYAUVPWRPJX-UHFFFAOYSA-M	diselanide	[HSe2](-)	[H][Se][Se-]	InChI=1S/H2Se2/c1-2/h1-2H/p-1	158.92794				gmelin	558109;	;formula	HSe2
chebi:9595				Tigogenin		GMBQZIIUCVWOCD-MFRNJXNGSA-N	C27H44O3	Tigogenin	416.637	InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1				cas	77-60-1;	;kegg	C08914;	;knapsack	C00003593;	;formula	C27H44O3
chebi:61044				2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucosyl)-beta-D-galactose		463.41200	C14H25NO14S	2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucopyranosyl)-beta-D-galactopyranose	InChI=1S/C14H25NO14S/c1-4(17)15-7-12(9(19)5(2-16)27-13(7)22)29-14-11(21)10(20)8(18)6(28-14)3-26-30(23,24)25/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25)/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14+/m1/s1	6-O-sulfo-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O	ZSSIKYJYLIRCAK-UHDFQWBXSA-N		chebi:37909		formula	C14H25NO14S
chebi:97438				1-(2,5-difluorophenyl)-3-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]urea		CXRYDROHJOKZNG-CUWPLCDZSA-N	InChI=1S/C23H28F2N4O5/c1-33-16-5-3-15(4-6-16)27-23(32)28-19-9-7-17(34-21(19)13-30)10-11-26-22(31)29-20-12-14(24)2-8-18(20)25/h2-6,8,12,17,19,21,30H,7,9-11,13H2,1H3,(H2,26,29,31)(H2,27,28,32)/t17-,19-,21-/m0/s1	C23H28F2N4O5	478.490	COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCNC(=O)NC3=C(C=CC(=C3)F)F				lincs	LSM-8817;	;formula	C23H28F2N4O5
chebi:79321				hbas#3		InChI=1S/C22H30O8/c1-14(7-5-3-4-6-8-20(25)26)28-22-18(24)13-19(15(2)29-22)30-21(27)16-9-11-17(23)12-10-16/h6,8-12,14-15,18-19,22-24H,3-5,7,13H2,1-2H3,(H,25,26)/b8-6+/t14-,15+,18-,19-,22-/m1/s1	C[C@H](CCCC\\C=C\\C(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1ccc(O)cc1	422.46880	C22H30O8	BJUWUCQZCXGYNI-NJABCCJWSA-N	8R-(3'R-hydroxy-5'R-O-(4-hydroxybenzoyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-nonenoic acid	(2E,8R)-8-{[3,6-dideoxy-4-O-(4-hydroxybenzoyl)-alpha-L-arabino-hexopyranosyl]oxy}non-2-enoic acid		chebi:79020	chebi:79320		smid	hbas%233;	;cas	1355681-25-2;	;pmid	22239548	23161728;	;formula	C22H30O8;	;reaxys	22233441
chebi:99800				N-[(2R,3R)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide		IVUAVXPBXQRVFC-STSQHVNTSA-N	487.029	InChI=1S/C23H32ClFN2O4S/c1-17(13-27(18(2)16-28)14-19-7-5-6-8-22(19)24)23(31-4)15-26(3)32(29,30)21-11-9-20(25)10-12-21/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18+,23+/m1/s1	C[C@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC	C23H32ClFN2O4S		chebi:35358		lincs	LSM-11179;	;formula	C23H32ClFN2O4S
chebi:50638				1,3-dinitronaphthalene		InChI=1S/C10H6N2O4/c13-11(14)8-5-7-3-1-2-4-9(7)10(6-8)12(15)16/h1-6H	1,3-dinitronaphthalene	[O-][N+](=O)c1cc([N+]([O-])=O)c2ccccc2c1	C10H6N2O4	ULALSFRIGPMWRS-UHFFFAOYSA-N	218.16572		chebi:50636		beilstein	1976375;	;cas	606-37-1;	;formula	C10H6N2O4
chebi:120436				LSM-31879		WSSPCXRTLQUGQO-UHFFFAOYSA-N	InChI=1S/C17H15ClN2O2/c1-12(11-16(21)13-5-3-2-4-6-13)19-20-17(22)14-7-9-15(18)10-8-14/h2-10H,11H2,1H3,(H,20,22)	CC(=NNC(=O)C1=CC=C(C=C1)Cl)CC(=O)C2=CC=CC=C2	314.767	C17H15ClN2O2		chebi:76224		lincs	LSM-31879;	;formula	C17H15ClN2O2
chebi:15886		chebi:13454	chebi:9817	chebi:22109		UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate		UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate	C17H24N3O18P2	InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-1/t6-,8-,9-,10-,11+,12-,13+,14-,16?/m1/s1	620.32930	DZOGQXKQLXAPND-ACRSNYEWSA-M	UDP-N-acetyl-D-glucosaminouronate	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O		chebi:35262	chebi:33903		kegg	C04573;	;formula	C17H24N3O18P2
chebi:16844		chebi:7376	chebi:21824	chebi:12638		N(3')-acetyl-2-deoxystreptamine antibiotic		N3'-Acetyl-2-deoxystreptamine antibiotic	CC(=O)N[C@H]1C[C@@H](N)[C@H](O[*])[C@@H](O)[C@@H]1O[*]	202.20780	C8H14N2O4R2		chebi:22160		kegg	C04504;	;formula	C8H14N2O4R2
chebi:30667				tetraperoxidomolybdate(2-)		MoO8	O1O[Mo--]112345OO1.O2O3.O4O5	[Mo(O2)4](2-)	tetraperoxidomolybdate(2-)	InChI=1S/Mo.4O2/c;4*1-2/q+6;4*-2	223.93520	NLVJOAOXGDPQRQ-UHFFFAOYSA-N				gmelin	27039;	;molbase	896;	;formula	MoO8
chebi:104702				N-[(3R,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		InChI=1S/C30H51N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h14-15,17,22-25,29,31,34H,6-13,16,18-21H2,1-5H3/t22-,23+,24-,29-/m1/s1	581.810	C30H51N3O6S	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3	MOSVBDAIGOGSPE-CDLOMYRSSA-N		chebi:24995		lincs	LSM-16065;	;formula	C30H51N3O6S
chebi:95403				(8R,9S)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C25H37N5O5	InChI=1S/C25H37N5O5/c1-18-12-30(19(2)16-31)25(32)5-4-8-29-14-21(26-27-29)17-35-24(18)15-28(3)13-20-6-7-22-23(11-20)34-10-9-33-22/h6-7,11,14,18-19,24,31H,4-5,8-10,12-13,15-17H2,1-3H3/t18-,19-,24-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)N=N2)[C@H](C)CO	DSHPDBIZJLDJKA-KHCICDEESA-N	487.593		chebi:24995		lincs	LSM-6782;	;formula	C25H37N5O5
chebi:5792				Hydroquinidine		Hydroquinidine	CC[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	C20H26N2O2	LJOQGZACKSYWCH-NBGVHYBESA-N	326.433	InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14?,19+,20-/m0/s1				cas	1435-55-8;	;lincs	LSM-1275;	;kegg	D08048	C10696;	;knapsack	C00002173;	;formula	C20H26N2O2
chebi:108338				5-(4-ethoxyphenyl)-1,3-diphenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione		InChI=1S/C25H21N3O3/c1-2-31-20-15-13-18(14-16-20)27-24(29)21-22(17-9-5-3-6-10-17)26-28(23(21)25(27)30)19-11-7-4-8-12-19/h3-16,21,23H,2H2,1H3	C25H21N3O3	411.453	CCOC1=CC=C(C=C1)N2C(=O)C3C(C2=O)N(N=C3C4=CC=CC=C4)C5=CC=CC=C5	WCMHVJXKHSMQGI-UHFFFAOYSA-N				lincs	LSM-19714;	;formula	C25H21N3O3
chebi:89460				PC(P-18:1(9Z)/18:4(6Z,9Z,12Z,15Z))		Phosphatidylcholine(18:1w9/18:4w3)	PC(18:1/18:4)	C([C@@](CO/C=C\\CCCCCC/C=C\\CCCCCCCC)(OC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(36:5)	PC(18:1n9/18:4n3)	PC(36:5)	GPCho(36:5)	GPCho(18:1w9/18:4w3)	trimethyl(2-{[(2R)-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)azanium	1-(1-Enyl-oleoyl)-2-stearidonoyl-sn-glycero-3-phosphocholine	Lecithin	PC aa C36:5	InChI=1S/C44H78NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-23,27,29,36,39,43H,6-8,10,12-14,16,18-19,24-26,28,30-35,37-38,40-42H2,1-5H3/b11-9-,17-15-,22-20-,23-21-,29-27-,39-36-/t43-/m1/s1	GPCho(18:1/18:4)	Phosphatidylcholine(18:1/18:4)	UMDQTGZSPMWPID-CYNKDJQJSA-N	GPCho(18:1n9/18:4n3)	C44H78NO7P	764.068	PC(18:1w9/18:4w3)	Phosphatidylcholine(18:1n9/18:4n3)		chebi:36313		hmdb	HMDB11313;	;formula	C44H78NO7P
chebi:32525				trehalosamine		YSVQUZOHQULZQP-OCEKCAHXSA-N	Trehalosamine	alpha-D-Glucopyranosyl 2-amino-2-deoxy-alpha-D-glucopyranoside	C12H23NO10	341.31176	Glcp-(1<->1)-alpha-D-GlcNp	InChI=1S/C12H23NO10/c13-5-8(18)6(16)3(1-14)21-11(5)23-12-10(20)9(19)7(17)4(2-15)22-12/h3-12,14-20H,1-2,13H2/t3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1	2-amino-2-deoxy-alpha-D-glucopyranosyl alpha-D-glucopyranoside	2-Trehalosamine	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O				cas	27208-79-3;	;formula	C12H23NO10
chebi:124250				2-[(2R,3S,6R)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-pyrimidinylmethyl)acetamide		433.409	C20H21F2N5O4	MOYKFZGAGJCWIL-ZVZYQTTQSA-N	InChI=1S/C20H21F2N5O4/c21-12-1-3-15(22)17(7-12)27-20(30)26-16-4-2-14(31-18(16)10-28)8-19(29)24-9-13-5-6-23-11-25-13/h1-7,11,14,16,18,28H,8-10H2,(H,24,29)(H2,26,27,30)/t14-,16-,18-/m0/s1	C1=C[C@@H]([C@@H](O[C@@H]1CC(=O)NCC2=NC=NC=C2)CO)NC(=O)NC3=C(C=CC(=C3)F)F				lincs	LSM-35692;	;formula	C20H21F2N5O4
chebi:103112				1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C28H40N4O4/c1-19(2)29-28(34)30-23-12-13-25-24(14-23)27(33)31(5)17-26(35-6)20(3)15-32(21(4)18-36-25)16-22-10-8-7-9-11-22/h7-14,19-21,26H,15-18H2,1-6H3,(H2,29,30,34)/t20-,21+,26+/m1/s1	C28H40N4O4	XLOJZIOISXYGBL-SWYRRKHMSA-N	496.643	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3		chebi:24995		lincs	LSM-14457;	;formula	C28H40N4O4
chebi:82344				Methyl isobutyl ketone		Isobutyl-methylketon	Hexon	2-Methylpropyl methyl ketone	Methylpentan-2-one	Metyloizobutyloketon	Hexanone	4-Methyl-2-pentanon	2-Methyl-4-pentanal	4-Metilpentan-2-one	Isopropylacetone	Methyl-isobutyl-cetone	2-Methyl-4-pentanone	4-Methyl-2-oxopentane	4-methylpentan-2-one	4-Methyl-pentan-2-on	Methylisobutylketon	NTIZESTWPVYFNL-UHFFFAOYSA-N	Shell mibk	Isohexanone	C6H12O	Metilisobutilchetone	InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3	CC(C)CC(C)=O	Isopropyl acetone	Ethyl iso-butyl ketone	4-Methylpentan-2-one	Methyl I-butyl ketone	Hexone	100.15890	Isobutyl methyl ketone	4-Methyl-2-pentanone		chebi:17087		wikipedia	Methyl isobutyl ketone;	;kegg	C19263	D04989;	;hmdb	HMDB02939;	;formula	C6H12O;	;cas	108-10-1;	;pmid	17314143	17485256	22284503	12592578	5556886	24657864	7987494	16464817
chebi:30672				ferrocene		C10H10Fe	di(pi-cyclopentadienyl)iron	Ferrocen	iron bis(cyclopentadiene)	[Fe(eta(5)-C5H5)2]	[FeCp2]	iron bis(cyclopentadienide)	biscyclopentadienyliron	dicyclopentadienyl iron	bis(eta(5)-cyclopentadienyl)iron(II)	Dicyclopentadienyleisen	bis(cyclopentadienyl)iron	186.03140	C12C3C4C5C1[Fe]23451234C5C1C2C3C45	di-2,4-cyclopentadien-1-yliron	ferrocene	bis(eta(5)-cyclopentadienyl)iron	bis(eta(5)-2,4-cyclopentadien-1-yl)iron	DFRHTHSZMBROSH-UHFFFAOYSA-N	InChI=1S/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;	iron dicyclopentadienyl				wikipedia	Ferrocene;	;beilstein	6609436;	;formula	C10H10Fe;	;gmelin	3385;	;cas	102-54-5;	;molbase	740;	;reaxys	6609436;	;pmid	21270987	17455192	21428900	21338333
chebi:30078				gold monochloride		Gold chloride	FDWREHZXQUYJFJ-UHFFFAOYSA-M	gold(1+) chloride	InChI=1S/Au.ClH/h;1H/q+1;/p-1	gold monochloride	gold(I) chloride	AuCl	232.41925	[Cl-].[Au+]				cas	10294-29-8;	;gmelin	37814;	;formula	AuCl
chebi:29211				disulfuric acid		178.14368	Pyrosulfuric acid	InChI=1S/H2O7S2/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)	[H]OS(=O)(=O)OS(=O)(=O)O[H]	H2O7S2	VFNGKCDDZUSWLR-UHFFFAOYSA-N	H2S2O7	[(HO)S(O)2OS(O)2(OH)]	disulphuric acid	mu-oxido-bis(hydroxidodioxidosulfur)	disulfuric acid				cas	7783-05-3;	;formula	H2O7S2
chebi:130896				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		597.669	InChI=1S/C33H38F3N3O4/c1-22-18-39(23(2)21-40)32(42)17-26-16-28(37-31(41)15-24-7-5-4-6-8-24)13-14-29(26)43-30(22)20-38(3)19-25-9-11-27(12-10-25)33(34,35)36/h4-14,16,22-23,30,40H,15,17-21H2,1-3H3,(H,37,41)/t22-,23+,30+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	XJOPVLQFFGEWNL-DDFCPOBKSA-N	C33H38F3N3O4				lincs	LSM-42445;	;formula	C33H38F3N3O4
chebi:10050				XV638		XV638	InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,44,50)(H,45,51)/t33-,34-,35+,36+/m1/s1	MDYWWBMXAFPJCJ-NWJWHWDBSA-N	O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)NC2=S=CC=N2)C(=O)N(Cc2cccc(c2)C(=O)NC2=S=CC=N2)[C@@H]1Cc1ccccc1	C41H38N6O5S2	758.911	[4R-(4alpha,5alpha,6beta,7beta)]-3,3'-[[Tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl]bis(methylene)]bis[N-2-thiazolylbenzamide]				kegg	C06488;	;formula	C41H38N6O5S2
chebi:16805		chebi:11197	chebi:577	chebi:18972		[1-(5-phosphoribosyl)imidazol-4-yl]acetic acid		InChI=1S/C10H15N2O9P/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-10,15-16H,1,3H2,(H,13,14)(H2,17,18,19)/t6-,8-,9-,10?/m1/s1	O[C@@H]1[C@@H](COP(O)(O)=O)OC([C@@H]1O)n1cnc(CC(O)=O)c1	1-(5-phosphoribosyl)imidazol-4-ylacetic acid	1-(5-Phosphoribosyl)imidazole-4-acetate	C10H15N2O9P	338.20794	RDQUQBHPMYFYMX-XIWVQZPPSA-N	[1-(5-phosphoribofuranosyl)imidazol-4-yl]acetic acid		chebi:38307		kegg	C04437;	;formula	C10H15N2O9P
chebi:63295				DY-678(3-)		C43H45N2O15S4	IJKGRMHJXRTGHI-UHFFFAOYSA-K	958.08200	InChI=1S/C43H48N2O15S4/c1-42(2)27-31(28-63(54,55)56)33-25-34-30(23-38(29-11-5-4-6-12-29)60-39(34)26-37(33)45(42)20-10-22-62(51,52)53)13-7-14-40-43(3,18-8-15-41(46)47)35-24-32(64(57,58)59)16-17-36(35)44(40)19-9-21-61(48,49)50/h4-7,11-14,16-17,23-27H,8-10,15,18-22,28H2,1-3H3,(H4-,46,47,48,49,50,51,52,53,54,55,56,57,58,59)/p-3	DY-678 trianion	[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(CS([O-])(=O)=O)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O		chebi:33554		formula	C43H45N2O15S4
chebi:103948				N-(3-methoxyphenyl)-4-quinazolinamine		C15H13N3O	COC1=CC=CC(=C1)NC2=NC=NC3=CC=CC=C32	LCYPRFCDTJTQPG-UHFFFAOYSA-N	InChI=1S/C15H13N3O/c1-19-12-6-4-5-11(9-12)18-15-13-7-2-3-8-14(13)16-10-17-15/h2-10H,1H3,(H,16,17,18)	251.284				lincs	LSM-15301;	;formula	C15H13N3O
chebi:87803				3-(m-hydroxyphenyl)propanoyl-CoA(4-)		3-(m-hydroxyphenyl)propionyl-coenzyme A(4-)	3-(m-hydroxyphenyl)propanoyl-coenzyme A(4-)	3-(m-hydroxyphenyl)propionyl-CoA(4-)	3-(3-hydroxyphenyl)propionyl-coenzyme A(4-)	InChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)7-6-17-4-3-5-18(38)12-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-5,12,15-16,19,23-25,29,38,41-42H,6-11,13-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1	CSPSLSQSVDSPEN-FUEUKBNZSA-J	911.663	3-(3-hydroxyphenyl)-propanoyl-CoA	[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCC4=CC(=CC=C4)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	3-(3-hydroxyphenyl)propionyl-CoA(4-)	3-(3-hydroxyphenyl)propanoyl-coenzyme A(4-)	C30H40N7O18P3S		chebi:58342		formula	C30H40N7O18P3S
chebi:64866				1-acyl-2-decanoyl-sn-glycero-3-phosphate(2-)		1-acyl-2-decanoyl-sn-glycero-3-phosphate	C14H24O8PR	[H][C@@](COC([*])=O)(COP([O-])([O-])=O)OC(=O)CCCCCCCCC		chebi:58608		formula	C14H24O8PR
chebi:86819				lignin cw compound-296		LZILPEFWHXLLBI-UHFFFAOYSA-N	InChI=1S/C14H20O5/c1-6-11(19-9(2)15)10-7-12(16-3)14(18-5)13(8-10)17-4/h7-8,11H,6H2,1-5H3	CCC(C1=CC(=C(C(=C1)OC)OC)OC)OC(C)=O	C14H20O5	268.13107374		chebi:33308		formula	C14H20O5
chebi:114897				6-chloro-3-[2-(2-furanyl)-2-oxoethyl]-1,4-benzoxazin-2-one		InChI=1S/C14H8ClNO4/c15-8-3-4-12-9(6-8)16-10(14(18)20-12)7-11(17)13-2-1-5-19-13/h1-6H,7H2	289.671	XZODWNWSRGNRJS-UHFFFAOYSA-N	C14H8ClNO4	C1=COC(=C1)C(=O)CC2=NC3=C(C=CC(=C3)Cl)OC2=O				lincs	LSM-26360;	;formula	C14H8ClNO4
chebi:104714				1-cyclohexyl-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C35H53N5O5	623.827	NGSMHOKAGHIENU-KIAQLKRMSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	InChI=1S/C35H53N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,41H,5-12,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26-,27-,33-/m0/s1		chebi:24995		lincs	LSM-16077;	;formula	C35H53N5O5
chebi:30044				vanadium monoxide		vanadium(II) oxide	vanadium monooxide	66.94090	O=[V]	VO	IBYSTTGVDIFUAY-UHFFFAOYSA-N	InChI=1S/O.V	vanadium monoxide	OV				cas	12035-98-2;	;gmelin	532274;	;formula	OV
chebi:8995				Safynol		C13H12O2	InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3/b3-2+,11-10+/t13-/m0/s1	C\\C=C\\C#CC#CC#C\\C=C\\[C@H](O)CO	GVCJUCQUVWZELI-BJGIVKRHSA-N	Safynol	200.234		chebi:17135		cas	27978-14-9;	;kegg	C08458;	;knapsack	C00001292;	;formula	C13H12O2
chebi:73407				Asn-Asn-Pro-Ser		C16H26N6O8	N-N-P-S	ABMMIOIRQJNRHG-XKNYDFJKSA-N	L-Asn-L-Asn-L-Pro-L-Ser	430.41300	NNPS	L-asparaginyl-L-asparaginyl-L-prolyl-L-serine	InChI=1S/C16H26N6O8/c17-7(4-11(18)24)13(26)20-8(5-12(19)25)15(28)22-3-1-2-10(22)14(27)21-9(6-23)16(29)30/h7-10,23H,1-6,17H2,(H2,18,24)(H2,19,25)(H,20,26)(H,21,27)(H,29,30)/t7-,8-,9-,10-/m0/s1	N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(O)=O		chebi:48030		formula	C16H26N6O8
chebi:2598				Allogibberic acid		284.350	C18H20O3	InChI=1S/C18H20O3/c1-10-4-3-5-12-13-6-7-18(21)9-17(13,8-11(18)2)15(14(10)12)16(19)20/h3-5,13,15,21H,2,6-9H2,1H3,(H,19,20)/t13-,15-,17+,18+/m1/s1	Cc1cccc2[C@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@@H](C(O)=O)c12	IFYWTLQMNWNCFH-WCZJQEMASA-N	Allogibberic acid				cas	427-79-2;	;kegg	C09061;	;knapsack	C00003402;	;formula	C18H20O3
chebi:91043				2-naphthyl dihydrogen phosphate		phosphoric acid mono-2-naphthyl ester	phosphoric acid mono-beta-naphthyl ester	CQTZJAKSNDFPOB-UHFFFAOYSA-N	naphthalen-2-yl dihydrogen phosphate	InChI=1S/C10H9O4P/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,11,12,13)	C10H9O4P	beta-Naphthyl phosphate	2-naphthyl phosphate	C12=C(C=CC=C1)C=C(C=C2)OP(=O)(O)O	224.150	beta-naphthyl phosphate	beta-naphthyl dihydrogen phosphate				cas	13095-41-5;	;pmid	10691050	8132539	10775432	12683751;	;formula	C10H9O4P;	;reaxys	1969493
chebi:15937		chebi:32351	chebi:12866	chebi:27063	chebi:10716		trans-5-O-(4-coumaroyl)-D-quinic acid		BMRSEYFENKXDIS-OTCYKTEZSA-N	trans-5-O-(4-Coumaroyl)-D-quinate	O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\c2ccc(O)cc2)[C@@H]1O)C(O)=O	trans-5-O-(4-coumaroyl)-D-quinate	p-Coumaroyl quinic acid	338.30932	C16H18O8	(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexanecarboxylic acid	InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1		chebi:26493		kegg	C12208;	;formula	C16H18O8
chebi:78238				1-hydroxy-2,1-benzoxaborole		1,3-dihydro-1-hydroxy-2,1-benzoxaborole	XOQABDOICLHPIS-UHFFFAOYSA-N	2,1-benzoxaborol-1-ol	OB1OCc2ccccc12	133.94000	InChI=1S/C7H7BO2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4,9H,5H2	DHBB	C7H7BO2	2,1-benzoxaborol-1(3H)-ol				reaxys	4333;	;formula	C7H7BO2
chebi:102618				2-[(2S,3S,6S)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(4-morpholinyl)propyl]acetamide		XLDWFJCTUAPIOT-NZSAHSFTSA-N	C21H30FN3O6S	InChI=1S/C21H30FN3O6S/c22-17-4-1-2-5-20(17)32(28,29)24-18-7-6-16(31-19(18)15-26)14-21(27)23-8-3-9-25-10-12-30-13-11-25/h1-2,4-7,16,18-19,24,26H,3,8-15H2,(H,23,27)/t16-,18+,19-/m1/s1	C1COCCN1CCCNC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3F	471.545		chebi:35358		lincs	LSM-13965;	;formula	C21H30FN3O6S
chebi:81902				Chloralose		OCC(O)[C@H]1OC2O[C@@H](O[C@@H]2[C@H]1O)C(Cl)(Cl)Cl	InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2?,3-,4+,5+,6?,7+/m0/s1	OJYGBLRPYBAHRT-OPKHMCHVSA-N	309.52800	C8H11Cl3O6				cas	15879-93-3;	;kegg	C18707;	;formula	C8H11Cl3O6
chebi:114509				2-chloro-5-[2-[1-(2-pyridinyl)ethylidene]hydrazinyl]benzoic acid		CC(=NNC1=CC(=C(C=C1)Cl)C(=O)O)C2=CC=CC=N2	C14H12ClN3O2	InChI=1S/C14H12ClN3O2/c1-9(13-4-2-3-7-16-13)17-18-10-5-6-12(15)11(8-10)14(19)20/h2-8,18H,1H3,(H,19,20)	KZRTWLMCNWJAEY-UHFFFAOYSA-N	289.717		chebi:22723		lincs	LSM-25970;	;formula	C14H12ClN3O2
chebi:102667				2-[(2R,4aR,12aS)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		InChI=1S/C29H37FN4O6S/c1-33-25-10-9-22(18-28(35)31-12-15-34-13-3-2-4-14-34)40-27(25)19-39-26-11-8-21(17-24(26)29(33)36)32-41(37,38)23-7-5-6-20(30)16-23/h5-8,11,16-17,22,25,27,32H,2-4,9-10,12-15,18-19H2,1H3,(H,31,35)/t22-,25-,27-/m1/s1	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)F)CC(=O)NCCN5CCCCC5	TUUZOQPHVDGSNW-AVPJRLCVSA-N	588.693	C29H37FN4O6S		chebi:35358		lincs	LSM-14014;	;formula	C29H37FN4O6S
chebi:17069		chebi:1540	chebi:20066	chebi:11830		3-hydroxybenzyl alcohol		OCc1cccc(O)c1	OKVJCVWFVRATSG-UHFFFAOYSA-N	C7H8O2	InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2	3-Hydroxybenzyl alcohol	3-Hydroxybenzenemethanol	3-(hydroxymethyl)phenol	124.13722		chebi:24679		um-bbd_compid	c0054;	;kegg	C03351;	;formula	C7H8O2;	;cas	620-24-6;	;reaxys	2041500;	;knapsack	C00000776;	;pmid	22770225
chebi:72075				phosphatidylserine 38:4(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	C44H77NO10P	PS(38:4)	811.0566	PS 38:4	phosphatidylserine(38:4)		chebi:57262		formula	C44H77NO10P
chebi:66420				myrciacitrin IV		InChI=1S/C32H32O13/c1-14-26(38)25-21(36)12-22(19-11-18(34)8-9-20(19)35)43-31(25)15(2)30(14)45-32-29(41)28(40)27(39)23(44-32)13-42-24(37)10-5-16-3-6-17(33)7-4-16/h3-11,22-23,27-29,32-35,38-41H,12-13H2,1-2H3/b10-5+/t22-,23+,27+,28-,29+,32-/m0/s1	624.58870	Cc1c(O)c2C(=O)C[C@H](Oc2c(C)c1O[C@@H]1O[C@H](COC(=O)\\C=C\\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)ccc1O	(2S)-2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside	VPHZQTMMIZNNMH-DHVWHUDASA-N	(2S)-6,8-dimethyl-5,7,2',5'-tetrahydroxyflavanone7-O-(6''-O-p-coumaroyl)-beta-D-glucopyranoside	C32H32O13		chebi:72730	chebi:38739	chebi:22798	chebi:36087		pmid	11911215;	;formula	C32H32O13;	;reaxys	9178916
chebi:52685				(R)-butane-1,2-diol		BMRWNKZVCUKKSR-SCSAIBSYSA-N	90.12100	(2R)-butane-1,2-diol	CC[C@@H](O)CO	InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m1/s1	C4H10O2		chebi:52682		beilstein	1718934;	;formula	C4H10O2
chebi:122123				2-(1H-indol-3-yl)-2-oxo-N-(2-thiazolyl)acetamide		C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)NC3=NC=CS3	InChI=1S/C13H9N3O2S/c17-11(12(18)16-13-14-5-6-19-13)9-7-15-10-4-2-1-3-8(9)10/h1-7,15H,(H,14,16,18)	QXWUXNUOPOLUHR-UHFFFAOYSA-N	C13H9N3O2S	271.296				lincs	LSM-33566;	;formula	C13H9N3O2S
chebi:78264				1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-)		1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine	CCCCCCCCCCCCCCCC\\C=C/OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	819.07920	InChI=1S/C46H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(48)56-43(41-54-57(51,52)55-42-44(47)46(49)50)40-53-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,39,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/p-1/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,39-37-/t43-,44+/m1/s1	C46H77NO9P	PVBBVCZTXMHVIW-IJFXEMRPSA-M	(2S,8R,13Z,16Z,19Z,22Z,25Z,28Z)-2-azaniumyl-8-{[(1Z)-octadec-1-en-1-yloxy]methyl}-5-oxido-10-oxo-4,6,9-trioxa-5-phosphahentriaconta-13,16,19,22,25,28-hexaen-1-oate 5-oxide	1-(1Z-octadecenyl)-2-docosahexaenoyl-sn-glycero-3-phosphoserine(1-)		chebi:78355		pmid	23071296;	;formula	C46H77NO9P
chebi:103999				2-ethyl-4-(3-methyl-1-piperidinyl)benzofuro[3,2-d]pyrimidine		C18H21N3O	InChI=1S/C18H21N3O/c1-3-15-19-16-13-8-4-5-9-14(13)22-17(16)18(20-15)21-10-6-7-12(2)11-21/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3	CCC1=NC2=C(C(=N1)N3CCCC(C3)C)OC4=CC=CC=C42	295.380	KKDYLHGEMMJKFV-UHFFFAOYSA-N				lincs	LSM-15353;	;formula	C18H21N3O
chebi:91247				L-cysteine hydrochloride		L-(+)-Cysteine hydrochloride	Cysteine monohydrochloride	(1R)-1-carboxy-2-sulfanylethan-1-aminium chloride	L-Cysteine monohydrochloride	IFQSXNOEEPCSLW-DKWTVANSSA-N	InChI=1S/C3H7NO2S.ClH/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);1H/t2-;/m0./s1	Cysteine HCl (anhydrous)	C3H8ClNO2S	157.620	L-cysteine hydrochloride	Cysteine hydrochloride (anhydrous)	C([C@H](CS)N)(=O)O.Cl	(R)-Cysteine hydrochloride	L-cysteinium chloride				wikipedia	Cysteine;	;formula	C3H8ClNO2S;	;cas	52-89-1;	;drugbank	DB00151;	;pmid	26282319;	;reaxys	3560277
chebi:119334				LSM-30783		489.650	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)CC4CC4)C5=CC=CC=C5N2C)[C@H](C)CO	C30H39N3O3	LKZZFECXVBIFRU-ISCCLHIJSA-N	InChI=1S/C30H39N3O3/c1-20-15-33(21(2)18-34)30(35)29-28(25-11-7-8-12-26(25)32(29)4)24-10-6-5-9-23(24)19-36-27(20)17-31(3)16-22-13-14-22/h5-12,20-22,27,34H,13-19H2,1-4H3/t20-,21+,27-/m0/s1		chebi:46867		lincs	LSM-30783;	;formula	C30H39N3O3
chebi:131316				LSM-39104		C22H32N2O4	HKSWFDSECWATDS-VWPQPMDRSA-N	InChI=1S/C22H32N2O4/c1-6-7-17-8-10-18(11-9-17)22-19(24(16(4)26)20(22)13-25)12-23(15(2)3)21(27)14-28-5/h6-11,15,19-20,22,25H,12-14H2,1-5H3/t19-,20+,22-/m0/s1	CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2CO)C(=O)C)CN(C(C)C)C(=O)COC	388.501				lincs	LSM-39104;	;formula	C22H32N2O4
chebi:119625				3-cyclopentyl-1-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@@H]1CN(C)C(=O)NC4CCCC4)[C@H](C)CO	AOAVRGNJVMAOBU-KHCICDEESA-N	C26H36N4O5S	516.655	InChI=1S/C26H36N4O5S/c1-18-15-30(19(2)17-31)36(33,34)25-11-10-20(21-7-6-12-27-14-21)13-23(25)35-24(18)16-29(3)26(32)28-22-8-4-5-9-22/h6-7,10-14,18-19,22,24,31H,4-5,8-9,15-17H2,1-3H3,(H,28,32)/t18-,19-,24-/m1/s1		chebi:35618		lincs	LSM-31071;	;formula	C26H36N4O5S
chebi:44526		chebi:44522	chebi:38395		(10E,12Z)-octadecadienoic acid		C18:2, n-6,8 cis,trans	C18H32O2	10-trans-12-cis-conjugated linoleic acid	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+	CCCCC\\C=C/C=C/CCCCCCCCC(O)=O	(10E,12Z)-octadeca-10,12-dienoic acid	(E,Z)-octadeca-10,12-dienoic acid	10-trans-12-cis-linoleic acid	280.44550	10,12-trans,cis-octadecanoic acid	10-trans-12-cis-octadecadienoic acid	GKJZMAHZJGSBKD-NMMTYZSQSA-N	10-trans-12-cis-CLA		chebi:36331		drugbank	DB04746;	;pdbechem	ODD;	;reaxys	1726562;	;formula	C18H32O2	280.44550;	;lipid_maps_instance	LMFA01030125
chebi:71367				N-heptadecanoyl-15-methylhexadecasphing-4-enine		N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]heptadecanamide	537.90070	C34H67NO3	CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	WSQTXGWVQVJEKA-CRRUOUIOSA-N	InChI=1S/C34H67NO3/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-34(38)35-32(30-36)33(37)28-25-22-19-16-14-15-18-21-24-27-31(2)3/h25,28,31-33,36-37H,4-24,26-27,29-30H2,1-3H3,(H,35,38)/b28-25+/t32-,33+/m0/s1		chebi:70846		formula	C34H67NO3
chebi:37425				L-galactonic acid		InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m0/s1	196.15530	L-galactonic acid	C6H12O7	OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O	RGHNJXZEOKUKBD-RSJOWCBRSA-N		chebi:24149		pdbechem	2Q2;	;kegg	C15930;	;formula	C6H12O7;	;beilstein	1726062;	;patent	EP1543133	US2008176300	US2006166339	WO2004029264;	;reaxys	1726062;	;pmid	16101307	9111923
chebi:7022				Multigilin		C\\C=C(\\C)C(=O)O[C@H]1[C@H]2[C@H](OC(=O)C2=C)[C@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@@]12C	InChI=1S/C20H24O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10,12,14-17,22H,4H2,1-3,5H3/b9-6-/t10-,12-,14+,15+,16-,17-,20-/m0/s1	C20H24O6	360.402	Multigilin	UQFKZAAOUCMTRM-NMEMHIFPSA-N		chebi:37667		cas	64937-25-3;	;kegg	C09514;	;knapsack	C00003335;	;formula	C20H24O6
chebi:46642				D-galactosaminate		N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C([O-])=O	UFYKDFXCZBTLOO-SQOUGZDYSA-M	194.16260	C6H12NO6	2-amino-2-deoxy-D-galactonate	InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1		chebi:33531		beilstein	4906126;	;reaxys	4906126;	;formula	C6H12NO6
chebi:92262				5-[2-(2,6-difluorophenyl)ethyl]-8-quinolinol		C17H13F2NO	285.289	C1=CC(=C(C(=C1)F)CCC2=C3C=CC=NC3=C(C=C2)O)F	InChI=1S/C17H13F2NO/c18-14-4-1-5-15(19)13(14)8-6-11-7-9-16(21)17-12(11)3-2-10-20-17/h1-5,7,9-10,21H,6,8H2	YNILLUHNRZOTAV-UHFFFAOYSA-N				lincs	LSM-2315;	;formula	C17H13F2NO
chebi:7641				Nortriptyline hydrochloride		C19H21N.HCl	Nortriptyline hydrochloride	Pamelor				cas	894-71-3;	;kegg	D00816;	;formula	C19H21N.HCl
chebi:68638				dexamethasone phosphate(2-)		(11beta,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl phosphate	470.42510	VQODGRNSFPNSQE-CXSFZGCWSA-L	InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/p-2/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1	C22H28FO8P	[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C				formula	C22H28FO8P
chebi:101424				2-[(1R,3S,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		InChI=1S/C27H32FN3O5/c28-22-8-4-1-5-16(22)14-29-25(33)13-19-12-21-20-11-18(31-27(34)30-17-6-2-3-7-17)9-10-23(20)36-26(21)24(15-32)35-19/h1,4-5,8-11,17,19,21,24,26,32H,2-3,6-7,12-15H2,(H,29,33)(H2,30,31,34)/t19-,21+,24+,26-/m0/s1	497.560	MSBIHNOYSLVJHR-RDCZCFFCSA-N	C27H32FN3O5	C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=C5F				lincs	LSM-12787;	;formula	C27H32FN3O5
chebi:101040				2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[oxo(pyridin-4-yl)methyl]amino]-2-oxanyl]acetic acid		C14H18N2O5	InChI=1S/C14H18N2O5/c17-8-12-11(2-1-10(21-12)7-13(18)19)16-14(20)9-3-5-15-6-4-9/h3-6,10-12,17H,1-2,7-8H2,(H,16,20)(H,18,19)/t10-,11+,12-/m1/s1	294.304	C1C[C@@H]([C@H](O[C@H]1CC(=O)O)CO)NC(=O)C2=CC=NC=C2	PLQUATFCVTZMJC-GRYCIOLGSA-N				lincs	LSM-12413;	;formula	C14H18N2O5
chebi:52006				DAF-FM dye		412.34310	4-amino-5-methylamino- 2',7'-difluorescein	InChI=1S/C21H14F2N2O5/c1-25-13-3-2-8(19(20(13)24)21(28)29)18-9-4-11(22)14(26)6-16(9)30-17-7-15(27)12(23)5-10(17)18/h2-7,25-26H,24H2,1H3,(H,28,29)	CNc1ccc(c(C(O)=O)c1N)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12	BJTLSPOVXMBXRZ-UHFFFAOYSA-N	C21H14F2N2O5	2-amino-6-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)-3-(methylamino)benzoic acid	4-amino-5-methylamino-2-difluorofluorescein,Spiro[isobenzofuran-1(3H),9-[9H]xanthen]-3-one				formula	C21H14F2N2O5
chebi:48292				5-carboxamidotryptamine		5-Carboxyamidotryptamine	3-(2-aminoethyl)-1H-indole-5-carboxamide	NCCc1c[nH]c2ccc(cc12)C(N)=O	5-CT	203.24040	InChI=1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)	5-Carboxamide tryptamine	C11H13N3O	WKZLNEWVIAGNAW-UHFFFAOYSA-N				beilstein	6143200;	;cas	74885-09-9;	;lincs	LSM-24970;	;formula	C11H13N3O
chebi:50139				heptan-3-one		3-Heptanone	Ethyl-n-butyl ketone	114.18546	NGAZZOYFWWSOGK-UHFFFAOYSA-N	Aethylbutylketon	Ethylbutylcetone	n-Butyl ethyl ketone	InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3	CCCCC(=O)CC	heptan-3-one	C7H14O	Ethyl n-butyl ketone	Butyl ethyl ketone		chebi:18044		wikipedia	3-Heptanone;	;beilstein	506161;	;hmdb	HMDB31482;	;formula	C7H14O;	;cas	106-35-4;	;pmid	23870484	22284503;	;reaxys	506161
chebi:93638				1-(3-chlorophenyl)-4-hexylpiperazine		QTPPYQBUYPBJIC-UHFFFAOYSA-N	InChI=1S/C16H25ClN2/c1-2-3-4-5-9-18-10-12-19(13-11-18)16-8-6-7-15(17)14-16/h6-8,14H,2-5,9-13H2,1H3	C16H25ClN2	CCCCCCN1CCN(CC1)C2=CC(=CC=C2)Cl	280.837				lincs	LSM-4106;	;formula	C16H25ClN2
chebi:83592				(R)-eberconazole nitrate		392.23600	(R)-eberconazole mononitrate	1-[(5R)-2,4-dichloro-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl]-1H-imidazole nitrate	O[N+]([O-])=O.Clc1cc(Cl)c2[C@@H](c3ccccc3CCc2c1)n1ccnc1	InChI=1S/C18H14Cl2N2.HNO3/c19-14-9-13-6-5-12-3-1-2-4-15(12)18(17(13)16(20)10-14)22-8-7-21-11-22;2-1(3)4/h1-4,7-11,18H,5-6H2;(H,2,3,4)/t18-;/m1./s1	DPHMSVRBAXJSPF-GMUIIQOCSA-N	C18H15Cl2N3O3				formula	C18H15Cl2N3O3
chebi:91622				N-[4-[[5-[3-(2-furanylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]-3,5-dimethylphenyl]acetamide		C31H31N3O5	InChI=1S/C31H31N3O5/c1-19-14-24(32-21(3)35)15-20(2)29(19)39-18-23-16-22(11-12-28(23)37-4)30-33-27-10-6-5-9-26(27)31(36)34(30)17-25-8-7-13-38-25/h5-16,30,33H,17-18H2,1-4H3,(H,32,35)	525.596	BFTSWGYWHRJVNI-UHFFFAOYSA-N	CC1=CC(=CC(=C1OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CC=CO5)OC)C)NC(=O)C				lincs	LSM-1444;	;formula	C31H31N3O5
chebi:132914				(R,S,S,S)-nebivolol hydrochloride		C12=CC=C(C=C1CC[C@@](O2)([C@H](CNC[C@@H]([C@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F.Cl	JWEXHQAEWHKGCW-BIISKSHESA-N	C22H26ClF2NO4	InChI=1S/C22H25F2NO4.ClH/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22;/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;1H/t17-,18-,21-,22+;/m0./s1	(1S)-1-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-({(2S)-2-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl}amino)ethan-1-ol hydrochloride	(2S)-2-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-N-{(2S)-2-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl}-2-hydroxyethan-1-aminium chloride	441.897	(R,S,S,S)-nebivolol monohydrochloride				reaxys	4790734;	;formula	C22H26ClF2NO4
chebi:87760				beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->4)]-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		Galbeta1-3GlcNAcbeta1-2Manalpha1-3(GlcNAcbeta1-4)(Galbeta1-3GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(C)=O)C[C@H]4O[C@H]([C@H]([C@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)NC(C)=O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O)NC(C)=O)O)NC(C)=O)O	N-acetyl-beta-D-glucosaminyl-(1->4)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	1844.684	C70H117N5O51	YTIVSXRNJLLDQP-NFDIEHGJSA-N	Galb1-3GlcNAcb1-2Mana1-6(GlcNAcb1-4)(Galb1-3GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	InChI=1S/C70H117N5O51/c1-16(85)71-31-44(98)53(28(13-83)109-61(31)107)119-63-33(73-18(3)87)45(99)54(29(14-84)117-63)120-68-52(106)58(124-70-60(49(103)40(94)25(10-80)116-70)126-65-35(75-20(5)89)57(42(96)27(12-82)112-65)123-67-51(105)47(101)38(92)23(8-78)114-67)55(121-62-32(72-17(2)86)43(97)36(90)21(6-76)110-62)30(118-68)15-108-69-59(48(102)39(93)24(9-79)115-69)125-64-34(74-19(4)88)56(41(95)26(11-81)111-64)122-66-50(104)46(100)37(91)22(7-77)113-66/h21-70,76-84,90-107H,6-15H2,1-5H3,(H,71,85)(H,72,86)(H,73,87)(H,74,88)(H,75,89)/t21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44-,45-,46+,47+,48+,49+,50-,51-,52+,53-,54-,55-,56-,57-,58-,59+,60+,61-,62+,63+,64+,65+,66+,67+,68+,69+,70-/m1/s1	beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->4)]-[beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc				pmid	25568069;	;formula	C70H117N5O51
chebi:16664		chebi:22286	chebi:13751	chebi:2545		albendazole		C12H15N3O2S	5-(propylthio)-2-carbomethoxyaminobenzimidazole	Zentel	methyl [5-(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate	Albendazole	InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)	O-methyl N-(5-(propylthio)-2-benzimidazolyl)carbamate	(5-(propylthio)-1H-benzimidazol-2-yl)carbamic acid methyl ester	Proftril	HXHWSAZORRCQMX-UHFFFAOYSA-N	CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1	265.33252	Eskazole	albendazole	Albenza	Valbazen		chebi:23003	chebi:87064		wikipedia	Albendazole;	;lincs	LSM-3782;	;kegg	D00134	C01779;	;formula	C12H15N3O2S;	;beilstein	752696;	;metacyc	ALBENDAZOLE;	;reaxys	752696;	;pesticides	albendazole;	;hmdb	HMDB14659;	;cas	54965-21-8;	;drugbank	DB00518;	;pmid	24411094	24403707	22152396
chebi:82878				tetradecasphingosine(1+)		244.39300	InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)13(15)12-16/h10-11,13-14,16-17H,2-9,12,15H2,1H3/p+1/b11-10+/t13-,14+/m0/s1	(2S,3R,4E)-1,3-dihydroxytetradec-4-en-2-aminium	C14H30NO2	tetradecasphing-4-enine	C14-sphing-4-enine(1+)	VDRZDTXJMRRVMF-NXFSIWHZSA-O	CCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])CO	tetradecasphing-4-enine(1+)		chebi:84410		formula	C14H30NO2
chebi:35048				xylylcarb		3,4-Dimethylphenol methylcarbamate	CNC(=O)Oc1ccc(C)c(C)c1	3,4-Xylyl methylcarbamate	179.21576	3,4-Dimethylphenyl methylcarbamate	C10H13NO2	Methylcarbamic acid 3,4-xylyl ester	InChI=1S/C10H13NO2/c1-7-4-5-9(6-8(7)2)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)	3,4-Dimethylphenyl N-methylcarbamate	Meobal	WCJYTPVNMWIZCG-UHFFFAOYSA-N	Xylylcarb	3,4-dimethylphenyl methylcarbamate		chebi:23003		cas	2425-10-7;	;beilstein	2047375;	;kegg	C14579;	;formula	C10H13NO2
chebi:63291				DY-632(2-)		806.96200	InChI=1S/C37H48N2O12S3/c1-6-38(19-9-21-52(42,43)44)27-14-16-29-26(23-34(36(2,3)4)51-32(29)24-27)11-7-12-33-37(5,18-8-13-35(40)41)30-25-28(54(48,49)50)15-17-31(30)39(33)20-10-22-53(45,46)47/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50)/p-2	[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O	C37H46N2O12S3	DY-632 dianion	2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	BFTAMZRKLIXDLY-UHFFFAOYSA-L		chebi:33554		formula	C37H46N2O12S3
chebi:124104				4,4,4-trifluoro-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		InChI=1S/C29H38F3N3O5/c1-19-15-35(20(2)18-36)28(38)14-22-13-23(33-27(37)11-12-29(30,31)32)7-10-25(22)40-26(19)17-34(3)16-21-5-8-24(39-4)9-6-21/h5-10,13,19-20,26,36H,11-12,14-18H2,1-4H3,(H,33,37)/t19-,20+,26-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC)[C@@H](C)CO	IUJLOVQYFFXLDN-BVFVYWQFSA-N	565.625	C29H38F3N3O5				lincs	LSM-35546;	;formula	C29H38F3N3O5
chebi:70867				3'-O-methylguanosine		297.26730	C11H15N5O5	CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(N)nc2=O	2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxytetrahydrofuran-2-yl]-3,9-dihydro-6H-purin-6-one	3-OMG	UYARPHAXAJAZLU-KQYNXXCUSA-N	InChI=1S/C11H15N5O5/c1-20-7-4(2-17)21-10(6(7)18)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1	3'-O-methylguanosine		chebi:25307		cas	10300-27-3;	;hmdb	HMDB06038;	;pmid	22770225;	;formula	C11H15N5O5;	;reaxys	1163327
chebi:81883				Dinoterb		InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3	IIPZYDQGBIWLBU-UHFFFAOYSA-N	C10H12N2O5	240.21270	CC(C)(C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O				cas	1420-07-1;	;kegg	C18671;	;formula	C10H12N2O5
chebi:133214				(R)-imazapyr-isopropylammonium		isopropylammonium 2-[(R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]nicotinate	KCTKQZUYHSKJLP-BTQNPOSSSA-N	[C@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)[O-])=O)(C)C(C)C.C(C)([NH3+])C	320.387	isopropylammonium 2-[(4R)-4-methyl-5-oxo-4-isopropyl-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylate	InChI=1S/C13H15N3O3.C3H9N/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9;1-3(2)4/h4-7H,1-3H3,(H,17,18)(H,15,16,19);3H,4H2,1-2H3/t13-;/m1./s1	C16H24N4O3	propan-2-aminium 2-[(4R)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylate	propan-2-aminium 2-[(4R)-4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]nicotinate	isopropylammonium 2-[(4R)-4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]nicotinate				formula	C16H24N4O3
chebi:49329				1,1'-bipiperidine		168.27928	C1CCN(CC1)N1CCCCC1	C10H20N2	InChI=1S/C10H20N2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H2	QFDISQIDKZUABE-UHFFFAOYSA-N	1,1'-bipiperidine		chebi:49328		cas	6130-94-5;	;beilstein	106728;	;formula	C10H20N2
chebi:116118				5-methyl-2-(2-phenylethylamino)-4-thiazolecarboxylic acid ethyl ester		CCOC(=O)C1=C(SC(=N1)NCCC2=CC=CC=C2)C	InChI=1S/C15H18N2O2S/c1-3-19-14(18)13-11(2)20-15(17-13)16-10-9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,16,17)	C15H18N2O2S	PWMKNXQNIPVSRQ-UHFFFAOYSA-N	290.382		chebi:33859		lincs	LSM-27574;	;formula	C15H18N2O2S
chebi:3122				bis-4-nitrophenyl phosphate		MHSVUSZEHNVFKW-UHFFFAOYSA-N	InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)	Bis-4-nitrophenyl phosphate	340.183	C12H9N2O8P	OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc1ccc(cc1)[N+]([O-])=O				cas	645-15-8;	;pdbechem	B4N;	;kegg	C03779;	;formula	C12H9N2O8P
chebi:78936				hexatriacontapentaenoic acid		hexatriacontapentaenoic acids		chebi:26208	chebi:59202	chebi:27283		
chebi:124328				(2S,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one		JZJOOCXSIIDRTR-IIYDPXPESA-N	C18H29N3O3	335.442	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C18H29N3O3/c1-12-10-21(13(2)11-22)18(23)15-8-14(20(4)5)6-7-16(15)24-17(12)9-19-3/h6-8,12-13,17,19,22H,9-11H2,1-5H3/t12-,13+,17-/m1/s1		chebi:23665		lincs	LSM-35770;	;formula	C18H29N3O3
chebi:130545				N-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		PHMVYNHJMOYKRN-RJESQKRESA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3CC3	585.700	InChI=1S/C30H46F3N3O5/c1-20-16-36(21(2)19-37)29(39)25-15-24(34-28(38)12-13-30(31,32)33)10-11-26(25)41-22(3)7-5-6-14-40-27(20)18-35(4)17-23-8-9-23/h10-11,15,20-23,27,37H,5-9,12-14,16-19H2,1-4H3,(H,34,38)/t20-,21+,22-,27-/m0/s1	C30H46F3N3O5		chebi:24995		lincs	LSM-42094;	;formula	C30H46F3N3O5
chebi:94175				N-[(4-chlorophenyl)methyl]-2-[(2R,6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide		InChI=1S/C25H27ClN2O4/c26-21-13-11-18(12-14-21)16-27-23(29)15-20-9-5-2-6-10-24(30)32-22(17-28-25(20)31)19-7-3-1-4-8-19/h1-5,7-8,11-14,20,22H,6,9-10,15-17H2,(H,27,29)(H,28,31)/t20-,22-/m0/s1	454.947	C25H27ClN2O4	C1CC(=O)O[C@@H](CNC(=O)[C@@H](CC=C1)CC(=O)NCC2=CC=C(C=C2)Cl)C3=CC=CC=C3	DRDSZZCLAHXSAE-UNMCSNQZSA-N		chebi:24995		lincs	LSM-4795;	;formula	C25H27ClN2O4
chebi:120391				1-[2-[(2R,5R,6S)-5-[[(3-chloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-(3,5-dimethyl-4-isoxazolyl)urea		465.931	InChI=1S/C21H28ClN5O5/c1-12-19(13(2)32-27-12)26-20(29)23-9-8-16-6-7-17(18(11-28)31-16)25-21(30)24-15-5-3-4-14(22)10-15/h3-5,10,16-18,28H,6-9,11H2,1-2H3,(H2,23,26,29)(H2,24,25,30)/t16-,17-,18-/m1/s1	LEANCKNBHBEQEG-KZNAEPCWSA-N	C21H28ClN5O5	CC1=C(C(=NO1)C)NC(=O)NCC[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)NC3=CC(=CC=C3)Cl				lincs	LSM-31834;	;formula	C21H28ClN5O5
chebi:18044		chebi:23663	chebi:14136	chebi:4485		dialkyl ketone		[*]C([*])=O	28.01010	COR2	Dialkyl ketone	dialkyl ketones	dialkyl ketone		chebi:17087		kegg	C02146;	;formula	COR2
chebi:18820				(Z)-2-aminobutenoic acid		(2Z)-2-aminobut-2-enoic acid	(Z)2,3-didehydrobutyrine	InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-	anhydrothreonine	PAWSVPVNIXFKOS-IHWYPQMZSA-N	2-Ammoniobut-2-enoate	101.10392	(Z)-dehydrobutyrine	alpha,beta-Dehydroaminobutyric acid	C\\C=C(/N)C(O)=O	C4H7NO2				cas	71018-10-5;	;pdbechem	DBU;	;kegg	C17234;	;formula	C4H7NO2
chebi:133086				octadecanedioic acid		BNJOQKFENDDGSC-UHFFFAOYSA-N	Octadecane-1,18-dioic acid	314.461	C(CCCCCCCC(=O)O)CCCCCCCCC(=O)O	1,18-octadecanedioic acid	1,16-Hexadecanedicarboxylic acid	C18H34O4	octadecanedioic acid	InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)	1,18-Octadecadioic acid		chebi:32926	chebi:28383		cas	871-70-5;	;hmdb	HMDB00782;	;reaxys	1796419;	;formula	C18H34O4;	;lipid_maps_instance	LMFA01170029
chebi:63695				(11R,16S)-misoprostol		methyl 11R,16S-dihydroxy-16-methyl-9-oxoprost-13E-en-1-oate	382.53410	CCCC[C@](C)(O)C\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC	OJLOPKGSLYJEMD-YCVNZHGXSA-N	methyl (11alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate	(16S)-15-deoxy--16-hydroxy-16-methyl-PGE1 methyl ester	C22H38O5	InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22+/m1/s1		chebi:63691		reaxys	6092906;	;formula	C22H38O5
chebi:128475				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		559.654	C32H37N3O6	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	InChI=1S/C32H37N3O6/c1-21-16-35(22(2)19-36)32(38)26-15-25(33-31(37)14-23-7-5-4-6-8-23)10-12-27(26)41-30(21)18-34(3)17-24-9-11-28-29(13-24)40-20-39-28/h4-13,15,21-22,30,36H,14,16-20H2,1-3H3,(H,33,37)/t21-,22-,30-/m1/s1	PGWILGQCTOMTBZ-NPKFRGRUSA-N		chebi:22160		lincs	LSM-40029;	;formula	C32H37N3O6
chebi:99511				N-[2-[(2S,5S,6S)-5-[[(4-chloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-(2-pyridinyl)acetamide		InChI=1S/C22H27ClN4O4/c23-15-4-6-16(7-5-15)26-22(30)27-19-9-8-18(31-20(19)14-28)10-12-25-21(29)13-17-3-1-2-11-24-17/h1-7,11,18-20,28H,8-10,12-14H2,(H,25,29)(H2,26,27,30)/t18-,19-,20+/m0/s1	JTIOTWTUDVMQPE-SLFFLAALSA-N	C22H27ClN4O4	446.928	C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)CC2=CC=CC=N2)CO)NC(=O)NC3=CC=C(C=C3)Cl				lincs	LSM-10890;	;formula	C22H27ClN4O4
chebi:122220				N-[(2R,3R,6S)-6-[2-[[cyclohexyl(oxo)methyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridinecarboxamide		InChI=1S/C21H31N3O4/c25-14-19-17(24-21(27)18-8-4-5-12-22-18)10-9-16(28-19)11-13-23-20(26)15-6-2-1-3-7-15/h4-5,8,12,15-17,19,25H,1-3,6-7,9-11,13-14H2,(H,23,26)(H,24,27)/t16-,17+,19-/m0/s1	389.489	C1CCC(CC1)C(=O)NCC[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CC=CC=N3	C21H31N3O4	VLQCPCSLOMVUJP-SCTDSRPQSA-N				lincs	LSM-33663;	;formula	C21H31N3O4
chebi:31742				kaempferol 3-O-beta-D-galactoside		448.37690	Trifolin	C21H20O11	InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1	Kaempferol 3-O-beta-D-galactoside	Trifolioside	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-galactopyranoside	JPUKWEQWGBDDQB-DTGCRPNFSA-N	OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O		chebi:28034		wikipedia	Trifolin;	;cas	23627-87-4;	;kegg	C12626;	;hmdb	HMDB30864;	;formula	C21H20O11;	;lipid_maps_instance	LMPK12111663;	;beilstein	1359975;	;reaxys	1359975;	;pmid	630002	22117193	21923561	13534567	15631505;	;knapsack	C00005137;	;metacyc	CPD-7260
chebi:97392				N-[(2S,3S)-4-[[(2R)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide		464.580	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H](C)[C@@H](CN(C)C(=O)C2=NC=CN=C2)OC)[C@H](C)CO	C22H32N4O5S	InChI=1S/C22H32N4O5S/c1-16-6-8-19(9-7-16)32(29,30)26(18(3)15-27)13-17(2)21(31-5)14-25(4)22(28)20-12-23-10-11-24-20/h6-12,17-18,21,27H,13-15H2,1-5H3/t17-,18+,21+/m0/s1	SBBAPVWHPDIFCH-WAOWUJCRSA-N		chebi:35358		lincs	LSM-8771;	;formula	C22H32N4O5S
chebi:82023				iprovalicarb		320.42650	1-methylethyl N-[(1S)-2-methyl-1-[[[1-(4-methylphenyl)ethyl]amino]carbonyl]propyl]carbamate	NWUWYYSKZYIQAE-WMCAAGNKSA-N	isopropyl [(1S)-2-methyl-1-{[(1RS)-1-p-tolylethyl]carbamoyl}propyl]carbamate	InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1	C18H28N2O3	CC(C)OC(=O)N[C@@H](C(C)C)C(=O)NC(C)c1ccc(C)cc1		chebi:87061		pesticides	iprovalicarb;	;kegg	C18866;	;formula	C18H28N2O3;	;cas	140923-17-7;	;pmid	15506800	20932164	21591740	19330276	15084099;	;reaxys	11327120
chebi:125373				4-acetamido-N-(2-aminocyclohexyl)benzamide		InChI=1S/C15H21N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h6-9,13-14H,2-5,16H2,1H3,(H,17,19)(H,18,20)	CC(=O)NC1=CC=C(C=C1)C(=O)NC2CCCCC2N	275.347	UHECYKSYJACFNT-UHFFFAOYSA-N	C15H21N3O2		chebi:48470		lincs	LSM-36852;	;formula	C15H21N3O2
chebi:130398				[(8R,9S,10R)-6-(2-methylphenyl)sulfonyl-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C27H31N3O3S	InChI=1S/C27H31N3O3S/c1-20-7-2-3-9-26(20)34(32,33)29-15-4-5-16-30-24(18-29)27(25(30)19-31)22-12-10-21(11-13-22)23-8-6-14-28-17-23/h2-3,6-14,17,24-25,27,31H,4-5,15-16,18-19H2,1H3/t24-,25-,27-/m0/s1	GKJWAAJOXZEIGR-KLJDGLGGSA-N	477.620	CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CN=CC=C5				lincs	LSM-41947;	;formula	C27H31N3O3S
chebi:53438				iron(3+) sulfate		Ferric sesquisulfate	Ferric tersulfate	Diiron tris(sulphate)	Diiron trisulfate	Ferric sulfate	iron(III) sulfate(VI)	Iron persulfate	399.87800	InChI=1S/2Fe.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6	RUTXIHLAWFEWGM-UHFFFAOYSA-H	Iron(III) sulfate	iron(III) sulfate	Ferric persulfate	Fe2O12S3	[Fe+3].[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O	Iron sesquisulfate	iron(3+) sulfate	Iron tersulfate				wikipedia	Iron(III)_sulfate;	;formula	Fe2O12S3;	;gmelin	20284;	;cas	10028-22-5;	;pmid	7615984;	;reaxys	11343142
chebi:3903				coumaphos		3-Chloro-4-methyl-7-coumarinyl diethyl phosphorothioate	InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3	O-(3-chloro-4-methyl-2-oxo-2H-chromen-7-yl) O,O-diethyl thiophosphate	3-Chloro-7-diethoxyphosphinothioyloxy-4-methylcoumarin	3-Chloro-4-methyl-7-hydroxycoumarin diethyl thiophosphoric acid ester	O,O-Diethyl O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl)phosphorothioate	Phosphorothioic acid, O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl) O,O-diethyl ester	CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1	O,O-Diethyl 3-chloro-4-methyl-7-umbelliferone thiophosphate	362.76630	3-Chloro-7-hydroxy-4-methyl-coumarin O,O-diethyl phosphorothioate	BXNANOICGRISHX-UHFFFAOYSA-N	Coumaphos	O-(3-chloro-4-methyl-2-oxo-2H-chromen-7-yl) O,O-diethyl phosphorothioate	C14H16ClO5PS				cas	56-72-4;	;beilstein	327083;	;lincs	LSM-19025;	;kegg	C11025	D07750;	;formula	C14H16ClO5PS
chebi:84526				1-palmitoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-sn-glycerol)		GPG(16:0/20:4n6)	InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,39-40,43-44H,3-10,12,14-16,19,21,23-25,27,29-38H2,1-2H3,(H,47,48)/b13-11-,18-17-,22-20-,28-26-/t39-,40+/m0/s1	Phosphatidylglycerol(16:0/20:4w6)	C42H75O10P	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	PG(16:0/20:4)	Phosphatidylglycerol(16:0/20:4)	PG(16:0/20:4w6)	PG(16:0/20:4(5Z,8Z,11Z,14Z))	(19R,25S)-22,25,26-trihydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda(5)-phosphahexacosan-19-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	PG(16:0/20:4n6)	GPG(16:0/20:4w6)	Phosphatidylglycerol(16:0/20:4n6)	771.01270	FBAPNCMXWMGHJY-NYWCEQGFSA-N	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-sn- glycerol)	GPG(16:0/20:4)		chebi:64961		hmdb	HMDB10580;	;formula	C42H75O10P;	;lipid_maps_instance	LMGP04010036
chebi:108471				4-bromo-6-[[(5-phenyl-2-pyrimidinyl)hydrazo]methylidene]-1-cyclohexa-2,4-dienone		C17H13BrN4O	InChI=1S/C17H13BrN4O/c18-15-6-7-16(23)13(8-15)11-21-22-17-19-9-14(10-20-17)12-4-2-1-3-5-12/h1-11,21H,(H,19,20,22)	C1=CC=C(C=C1)C2=CN=C(N=C2)NNC=C3C=C(C=CC3=O)Br	GYDAEDBZCWLNOK-UHFFFAOYSA-N	369.215				lincs	LSM-19847;	;formula	C17H13BrN4O
chebi:124035				1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		558.686	DYIGNVBEUCFAEB-MIUQQGMZSA-N	InChI=1S/C30H43FN4O5/c1-20-17-35(21(2)19-36)29(37)26-16-25(33-30(38)32-24-11-9-23(31)10-12-24)13-14-27(26)40-22(3)8-6-7-15-39-28(20)18-34(4)5/h9-14,16,20-22,28,36H,6-8,15,17-19H2,1-5H3,(H2,32,33,38)/t20-,21-,22-,28+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C	C30H43FN4O5		chebi:24995		lincs	LSM-35477;	;formula	C30H43FN4O5
chebi:17894		chebi:10597	chebi:14549		m(7)G(5')pppm(6)Am		C28H42N10O23P4R(C5H8O6PR)n	m(7)G(5')pppm(6)A(m)	1230.69780	m7G(5')pppm6Am (mRNA containing an N6,2'-O-dimethyladenosine cap)		chebi:33699		kegg	C04833;	;metacyc	CPD-8629;	;formula	C28H42N10O23P4R(C5H8O6PR)n;	;pmid	670177	196108	670176
chebi:102951				2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		InChI=1S/C33H38N4O5S/c1-36-28-11-10-25(17-31(38)35-24-13-14-37(20-24)19-22-6-3-2-4-7-22)42-30(28)21-41-29-12-9-23(16-27(29)33(36)40)34-32(39)18-26-8-5-15-43-26/h2-9,12,15-16,24-25,28,30H,10-11,13-14,17-21H2,1H3,(H,34,39)(H,35,38)/t24-,25-,28-,30-/m1/s1	YIAMBQQGWRAZTQ-MFTQKCFDSA-N	602.746	C33H38N4O5S	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6				lincs	LSM-14297;	;formula	C33H38N4O5S
chebi:66410				12-demethylmultiorthoquinone		C19H18O3	294.34440	6-hydroxy-7,8-dimethyl-2-propan-2-ylphenanthrene-3,4-dione	OVYJWDSHGYTZSE-UHFFFAOYSA-N	2-hydroxy-11,12-dioxoabieta-1,3,5(10),6,8,13-hexaene	CC(C)C1=Cc2ccc3c(C)c(C)c(O)cc3c2C(=O)C1=O	InChI=1S/C19H18O3/c1-9(2)14-7-12-5-6-13-10(3)11(4)16(20)8-15(13)17(12)19(22)18(14)21/h5-9,20H,1-4H3		chebi:25622		reaxys	7875836;	;formula	C19H18O3;	;pmid	9428161
chebi:36076				L-topaquinone		(S)-alpha-amino-4-hydroxy-3,6-dioxo-1,4-cyclohexadiene-1-propanoic acid	InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1	211.17150	topa quinone	N[C@@H](CC1=CC(=O)C(O)=CC1=O)C(O)=O	AGMJSPIGDFKRRO-YFKPBYRVSA-N	(2S)-2-amino-3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid	topaquinone	6-hydroxydopa quinone	C9H9NO5		chebi:36077	chebi:83822		cas	64192-68-3;	;drugbank	DB04334;	;formula	C9H9NO5
chebi:107152				N-butyl-N-phenyl-8-quinolinesulfonamide		340.441	CCCCN(C1=CC=CC=C1)S(=O)(=O)C2=CC=CC3=C2N=CC=C3	BFHHVGFGNFAUBS-UHFFFAOYSA-N	InChI=1S/C19H20N2O2S/c1-2-3-15-21(17-11-5-4-6-12-17)24(22,23)18-13-7-9-16-10-8-14-20-19(16)18/h4-14H,2-3,15H2,1H3	C19H20N2O2S				lincs	LSM-18506;	;formula	C19H20N2O2S
chebi:106109				1-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@H](C)CO	InChI=1S/C21H29BrN4O6S/c1-12-9-26(13(2)11-27)33(29,30)19-7-6-16(22)8-17(19)31-18(12)10-25(5)21(28)23-20-14(3)24-32-15(20)4/h6-8,12-13,18,27H,9-11H2,1-5H3,(H,23,28)/t12-,13+,18-/m0/s1	YQEAZHSPJCEZGR-JCGVRSQUSA-N	545.449	C21H29BrN4O6S		chebi:35618		lincs	LSM-17470;	;formula	C21H29BrN4O6S
chebi:87522				(S)-4-hydroxy-2-oxoheptanedioate		C7H8O6	(4S)-4-hydroxy-2-oxoheptanedioate	C(C[C@@H](CC(C([O-])=O)=O)O)C([O-])=O	HNOAJOYERZTSNK-BYPYZUCNSA-L	188.135	InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)/p-2/t4-/m0/s1		chebi:73036		formula	C7H8O6
chebi:35414		chebi:7199	chebi:21606	chebi:13791		N-monoacetylalkane-alpha,omega-diamine		N-Acetyldiamine	N-acetyldiamines	(CH2)n.C4H10N2O	N-monoacetylalkane-alpha,omega-diamines		chebi:22160		kegg	C02297;	;formula	(CH2)n.C4H10N2O
chebi:126366				(4R,7R)-4,7-bis(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		C1CN2C=C(COC[C@H](NC(=O)[C@@H]1CC3=CC=CC=C3)CC4=CC=CC=C4)N=N2	YTMMXCOCLAUKDR-LEWJYISDSA-N	InChI=1S/C23H26N4O2/c28-23-20(13-18-7-3-1-4-8-18)11-12-27-15-22(25-26-27)17-29-16-21(24-23)14-19-9-5-2-6-10-19/h1-10,15,20-21H,11-14,16-17H2,(H,24,28)/t20-,21+/m0/s1	390.479	C23H26N4O2		chebi:24995		lincs	LSM-37931;	;formula	C23H26N4O2
chebi:108376				7-(4-chlorophenyl)-5-(4-ethylphenyl)-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine		C19H20ClN5	WDUSFYWTQRYAEV-UHFFFAOYSA-N	InChI=1S/C19H20ClN5/c1-2-12-3-5-13(6-4-12)16-11-17(14-7-9-15(20)10-8-14)25-19(22-16)23-18(21)24-25/h3-10,16-17H,2,11H2,1H3,(H3,21,22,23,24)	CCC1=CC=C(C=C1)C2CC(N3C(=N2)N=C(N3)N)C4=CC=C(C=C4)Cl	353.849				lincs	LSM-19752;	;formula	C19H20ClN5
chebi:66128				kadlongilactone A		C30H38O6	[H][C@@]12CC3=C([C@H](O)C[C@]4(C)[C@@]3([H])C[C@]3(O)C=C5C=CC(=O)OC(C)(C)[C@]5([H])CC[C@@]43[H])[C@H](C)[C@]1([H])OC(=O)C(C)=C2	JDOHERDAOGEJFF-ASWXAAPUSA-N	(4aR,5S,6R,7aR,7bS,9aR,15aS,16aR,17aS)-6,15a-dihydroxy-2,5,7a,10,10-pentamethyl-5,6,7,7a,7b,8,9,9a,10,15a,16,16a,17,17a-tetradecahydro-3H-oxepino[4'',3'':4',5']cyclohepta[1',2':1,2]indeno[4,5-g]chromene-3,12(4aH)-dione	494.61910	InChI=1S/C30H38O6/c1-15-10-18-11-19-21-13-30(34)12-17-6-9-24(32)36-28(3,4)20(17)7-8-23(30)29(21,5)14-22(31)25(19)16(2)26(18)35-27(15)33/h6,9-10,12,16,18,20-23,26,31,34H,7-8,11,13-14H2,1-5H3/t16-,18+,20+,21-,22+,23-,26-,29+,30+/m0/s1		chebi:37668	chebi:35681	chebi:26878		pmid	16235962;	;formula	C30H38O6;	;reaxys	10223031
chebi:110767				N-[(4R,7S,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		BLKNSIVDUMMEFS-DFIYOIEZSA-N	InChI=1S/C27H43N3O5/c1-19-14-30(15-21-9-7-6-8-10-21)20(2)17-35-24-12-11-22(28-26(31)18-33-4)13-23(24)27(32)29(3)16-25(19)34-5/h11-13,19-21,25H,6-10,14-18H2,1-5H3,(H,28,31)/t19-,20+,25-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3	C27H43N3O5	489.648		chebi:24995		lincs	LSM-22211;	;formula	C27H43N3O5
chebi:126267				1-[(1R)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-1-propanone		InChI=1S/C27H32ClN3O3/c1-3-24(33)30-12-10-27(11-13-30)17-31(15-18-4-6-19(28)7-5-18)23(16-32)26-25(27)21-9-8-20(34-2)14-22(21)29-26/h4-9,14,23,29,32H,3,10-13,15-17H2,1-2H3/t23-/m0/s1	CCC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=C(C=C5)Cl	482.015	C27H32ClN3O3	MUXBQHBIXQTCCD-QHCPKHFHSA-N				lincs	LSM-37833;	;formula	C27H32ClN3O3
chebi:115731				[4-(phenylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-(1-piperidinyl)methanone		NCFMUKJXYRXFJE-UHFFFAOYSA-N	C1CCN(CC1)C(=O)C2=CC3=C(C=C2)SCCN3CC4=CC=CC=C4	InChI=1S/C21H24N2OS/c24-21(22-11-5-2-6-12-22)18-9-10-20-19(15-18)23(13-14-25-20)16-17-7-3-1-4-8-17/h1,3-4,7-10,15H,2,5-6,11-14,16H2	C21H24N2OS	352.495				lincs	LSM-27188;	;formula	C21H24N2OS
chebi:106620				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C27H37N3O4/c1-6-26(31)28-22-12-13-23-24(14-22)34-18-20(3)30(16-21-10-8-7-9-11-21)15-19(2)25(33-5)17-29(4)27(23)32/h7-14,19-20,25H,6,15-18H2,1-5H3,(H,28,31)/t19-,20-,25+/m0/s1	YNBGRPLIUXSJPN-ZYLNGJIFSA-N	467.601	C27H37N3O4	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CC=CC=C3)C)OC)C		chebi:24995		lincs	LSM-17978;	;formula	C27H37N3O4
chebi:106536				1-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		InChI=1S/C27H36N4O5/c1-6-25(32)31-15-18(2)24(35-5)16-30(4)26(33)22-13-12-21(14-23(22)36-17-19(31)3)29-27(34)28-20-10-8-7-9-11-20/h7-14,18-19,24H,6,15-17H2,1-5H3,(H2,28,29,34)/t18-,19-,24-/m0/s1	XAICKZHKLVEFIU-JXQFQVJHSA-N	496.600	CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)OC[C@@H]1C)C)OC)C	C27H36N4O5		chebi:24995		lincs	LSM-17894;	;formula	C27H36N4O5
chebi:127116				(6S,7S,8S)-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC(=CC=C4)F	C26H27FN2O3	VMZNVRZPRJWEKA-OYRHQHFDSA-N	InChI=1S/C26H27FN2O3/c1-17(2)5-3-6-18-9-11-19(12-10-18)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)20-7-4-8-21(27)13-20/h4,7-13,17,22-23,25,30H,5,14-16H2,1-2H3/t22-,23-,25+/m1/s1	434.504				lincs	LSM-38678;	;formula	C26H27FN2O3
chebi:8896				Rosmarinine		C18H27NO6	Senecionan-11,16-dione, 1,2-dihydro-2,12-dihydroxy-, (1alpha,2alpha)-	Rosmarinine	YEXVXKIMPBHRQR-VFQWDWSUSA-N	InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-/m1/s1	353.411	C\\C=C1\\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2[C@H](O)CN3CC[C@@H](OC1=O)[C@@H]23		chebi:25106		cas	520-65-0;	;kegg	C10380;	;knapsack	C00002112;	;formula	C18H27NO6
chebi:61652				cholesteryl 6-O-acetyl-beta-D-galactoside		590.83080	cholest-5-en-3beta-yl 6-O-acetyl-beta-D-galactopyranoside	ACGal C2	C35H58O7	cholest-5-en-3beta-yl 6-O-acetyl-beta-D-galactoside	TWWWODYKUHGRNS-YHMWFAQISA-N	cholest-5-en-3beta-yl 6-O-ethanoyl-beta-D-galactopyranoside	InChI=1S/C35H58O7/c1-20(2)8-7-9-21(3)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)41-33-32(39)31(38)30(37)29(42-33)19-40-22(4)36/h10,20-21,24-33,37-39H,7-9,11-19H2,1-6H3/t21-,24+,25+,26-,27+,28+,29-,30+,31+,32-,33-,34+,35-/m1/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C	cholesteryl 6-O-acetyl-beta-D-galactopyranoside		chebi:61629		pmid	20143357;	;formula	C35H58O7;	;reaxys	20379963
chebi:122570				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		474.618	C24H34N4O4S	InChI=1S/C24H34N4O4S/c1-6-22(29)26-18-7-8-19-20(11-18)32-15-17(3)28(14-23-25-9-10-33-23)12-16(2)21(31-5)13-27(4)24(19)30/h7-11,16-17,21H,6,12-15H2,1-5H3,(H,26,29)/t16-,17-,21+/m1/s1	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=NC=CS3)C)OC)C	AIGQWRJTRGZNLS-LZJOCLMNSA-N		chebi:24995		lincs	LSM-34013;	;formula	C24H34N4O4S
chebi:98911				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-1-methyl-4-imidazolesulfonamide		ADNYLXRIKBBTKJ-HSALFYBXSA-N	475.563	InChI=1S/C22H29N5O5S/c1-25-14-21(23-16-25)33(30,31)24-19-8-7-18(32-20(19)15-28)13-22(29)27-11-9-26(10-12-27)17-5-3-2-4-6-17/h2-8,14,16,18-20,24,28H,9-13,15H2,1H3/t18-,19+,20-/m1/s1	CN1C=C(N=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)N3CCN(CC3)C4=CC=CC=C4	C22H29N5O5S				lincs	LSM-10290;	;formula	C22H29N5O5S
chebi:61104				alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol-5-phosphate		C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)COP(O)(O)=O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O	alpha-D-galactosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-5-O-phosphono-D-ribitol	alpha-D-Gal-(1->3)-alpha-D-Glc-(1->3)-alpha-L-Rha-(1->3)-D-ribitol-5-phosphate	alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-5-O-phosphono-D-ribitol	InChI=1S/C23H43O22P/c1-6-11(29)19(16(34)22(40-6)43-18(7(27)2-24)8(28)5-39-46(36,37)38)44-23-17(35)20(13(31)10(4-26)42-23)45-21-15(33)14(32)12(30)9(3-25)41-21/h6-35H,2-5H2,1H3,(H2,36,37,38)/t6-,7-,8+,9+,10+,11-,12-,13+,14-,15+,16+,17+,18-,19+,20-,21+,22-,23+/m0/s1	C23H43O22P	alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-5-O-phosphono-D-ribitol	702.54810	YCKIPIFPDPUHBC-GVNQVVGMSA-N				pmid	19856369;	;formula	C23H43O22P
chebi:102790				LSM-14136		540.654	C32H36N4O4	InChI=1S/C32H36N4O4/c1-21-17-36(22(2)19-37)32(39)30-29(26-11-7-8-12-27(26)35(30)4)25-10-6-5-9-24(25)20-40-28(21)18-34(3)31(38)23-13-15-33-16-14-23/h5-16,21-22,28,37H,17-20H2,1-4H3/t21-,22-,28-/m0/s1	BXWHKXPVJGEBOL-VPYPWEPUSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=CC=NC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-14136;	;formula	C32H36N4O4
chebi:125569				2,5-dichloro-N-(2-methyl-4-nitrophenyl)benzenesulfonamide		AXNUEXXEQGQWPA-UHFFFAOYSA-N	CC1=C(C=CC(=C1)[N+](=O)[O-])NS(=O)(=O)C2=C(C=CC(=C2)Cl)Cl	C13H10Cl2N2O4S	InChI=1S/C13H10Cl2N2O4S/c1-8-6-10(17(18)19)3-5-12(8)16-22(20,21)13-7-9(14)2-4-11(13)15/h2-7,16H,1H3	361.202		chebi:35358		lincs	LSM-37102;	;formula	C13H10Cl2N2O4S
chebi:107799				3-(1-benzotriazolylmethyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole		339.401	NMKZIRPXNGHTMZ-UHFFFAOYSA-N	C1=CC=C2C(=C1)N=NN2CC3=NN=C4N3N=C(S4)C5=CC=CS5	InChI=1S/C14H9N7S2/c1-2-5-10-9(4-1)15-19-20(10)8-12-16-17-14-21(12)18-13(23-14)11-6-3-7-22-11/h1-7H,8H2	C14H9N7S2				lincs	LSM-19176;	;formula	C14H9N7S2
chebi:117515				2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		LRUFLDYNMXBWAO-MOWSHJCCSA-N	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)OC	321.369	InChI=1S/C17H23NO5/c1-18(2)10-4-5-14-12(6-10)13-7-11(8-16(20)21-3)22-15(9-19)17(13)23-14/h4-6,11,13,15,17,19H,7-9H2,1-3H3/t11-,13-,15-,17+/m0/s1	C17H23NO5				lincs	LSM-28964;	;formula	C17H23NO5
chebi:91868				N-(4-methylphenyl)-3-bicyclo[2.2.1]heptanecarboxamide		229.318	CC1=CC=C(C=C1)NC(=O)C2CC3CCC2C3	CSXJSMPOTUWCIM-UHFFFAOYSA-N	C15H19NO	InChI=1S/C15H19NO/c1-10-2-6-13(7-3-10)16-15(17)14-9-11-4-5-12(14)8-11/h2-3,6-7,11-12,14H,4-5,8-9H2,1H3,(H,16,17)				lincs	LSM-1795;	;formula	C15H19NO
chebi:4109				D-Cathine		C[C@H](N)[C@@H](O)c1ccccc1	151.206	InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1	D-Cathine	(+)-Norpseudoephedrine	Cathine	DLNKOYKMWOXYQA-IONNQARKSA-N	C9H13NO				cas	492-39-7;	;kegg	D07627	C08300;	;knapsack	C00001405;	;formula	C9H13NO
chebi:49107				thiamine(2+)		266.36368	C12H18N4OS	JZRWCGZRTZMZEH-UHFFFAOYSA-O	Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1	InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1/p+1	3-[(4-ammonio-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium				beilstein	3627364;	;gmelin	677220;	;formula	C12H18N4OS
chebi:24068				fluoroamino acid		fluoroamino acids		chebi:24470		formula	
chebi:119411				LSM-30860		InChI=1S/C31H36N2O5/c1-21-16-33(22(2)19-34)30(35)28-11-7-6-10-27(28)26-9-5-4-8-25(26)20-38-29(21)18-32(3)17-23-12-14-24(15-13-23)31(36)37/h4-15,21-22,29,34H,16-20H2,1-3H3,(H,36,37)/t21-,22+,29-/m1/s1	516.629	QLSXNEUKVNJNBQ-UETOGOEVSA-N	C31H36N2O5	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO		chebi:22723		lincs	LSM-30860;	;formula	C31H36N2O5
chebi:114409				1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-ethoxyphenyl)methylideneamino]-5-[(4-methyl-1-piperidinyl)methyl]-4-triazolecarboxamide		ZOKKOJUPHQSNTJ-UHFFFAOYSA-N	InChI=1S/C21H27N9O3/c1-3-32-16-6-4-15(5-7-16)12-23-25-21(31)18-17(13-29-10-8-14(2)9-11-29)30(28-24-18)20-19(22)26-33-27-20/h4-7,12,14H,3,8-11,13H2,1-2H3,(H2,22,26)(H,25,31)	453.498	CCOC1=CC=C(C=C1)C=NNC(=O)C2=C(N(N=N2)C3=NON=C3N)CN4CCC(CC4)C	C21H27N9O3		chebi:35618		lincs	LSM-25869;	;formula	C21H27N9O3
chebi:115017				N-(2-methoxyphenyl)-2-phenyl-2-(phenylthio)acetamide		GYICFNXDEQEEFQ-UHFFFAOYSA-N	InChI=1S/C21H19NO2S/c1-24-19-15-9-8-14-18(19)22-21(23)20(16-10-4-2-5-11-16)25-17-12-6-3-7-13-17/h2-15,20H,1H3,(H,22,23)	349.448	C21H19NO2S	COC1=CC=CC=C1NC(=O)C(C2=CC=CC=C2)SC3=CC=CC=C3		chebi:22160		lincs	LSM-26479;	;formula	C21H19NO2S
chebi:112718				4-[2-[(1'-acetyl-4-oxo-6-spiro[3,4-dihydro-2H-1-benzopyran-2,4'-piperidine]yl)oxy]-1-oxoethyl]-1-piperazinecarboxylic acid ethyl ester		CCOC(=O)N1CCN(CC1)C(=O)COC2=CC3=C(C=C2)OC4(CCN(CC4)C(=O)C)CC3=O	InChI=1S/C24H31N3O7/c1-3-32-23(31)27-12-10-26(11-13-27)22(30)16-33-18-4-5-21-19(14-18)20(29)15-24(34-21)6-8-25(9-7-24)17(2)28/h4-5,14H,3,6-13,15-16H2,1-2H3	473.520	C24H31N3O7	ZYELQBWNTCMLJF-UHFFFAOYSA-N				lincs	LSM-24128;	;formula	C24H31N3O7
chebi:71521				N-[2-(2-aminoethoxy)ethyl]-4-(2-hydroxy-4-phenylcyclohexyl)benzamide		382.49590	C23H30N2O3	UWDDUVCTGLMPMN-UHFFFAOYSA-N	InChI=1S/C23H30N2O3/c24-12-14-28-15-13-25-23(27)19-8-6-18(7-9-19)21-11-10-20(16-22(21)26)17-4-2-1-3-5-17/h1-9,20-22,26H,10-16,24H2,(H,25,27)	N-[2-(2-aminoethoxy)ethyl]-4-(2-hydroxy-4-phenylcyclohexyl)benzamide	NCCOCCNC(=O)c1ccc(cc1)C1CCC(CC1O)c1ccccc1		chebi:22702	chebi:25698		reaxys	6824628;	;formula	C23H30N2O3;	;pmid	9506942
chebi:38585				1,4-difluorobenzene		C6H4F2	para-difluorobenzene	QUGUFLJIAFISSW-UHFFFAOYSA-N	1,4-difluorobenzene	1,4-Difluorbenzol	114.09277	p-difluorobenzene	Fc1ccc(F)cc1	InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H		chebi:38582		cas	540-36-3;	;beilstein	1904541;	;gmelin	142070;	;formula	C6H4F2
chebi:80821				Evocarpine		339.51420	CCCC\\C=C/CCCCCCCc1cc(=O)c2ccccc2n1C	C23H33NO	InChI=1S/C23H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h6-7,14-15,17-19H,3-5,8-13,16H2,1-2H3/b7-6-	HWFYWIVOYBPLQU-SREVYHEPSA-N				kegg	C16956;	;formula	C23H33NO
chebi:102235				2-[(3S,6aR,8R,10aR)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-thiazolyl)acetamide		HLMLEGKKEQKEEG-MANSERQUSA-N	C1C[C@@H]2[C@H](COC[C@H](CN2CC3=CC(=CC(=C3)F)F)O)O[C@H]1CC(=O)NC4=NC=CS4	453.505	InChI=1S/C21H25F2N3O4S/c22-14-5-13(6-15(23)7-14)9-26-10-16(27)11-29-12-19-18(26)2-1-17(30-19)8-20(28)25-21-24-3-4-31-21/h3-7,16-19,27H,1-2,8-12H2,(H,24,25,28)/t16-,17+,18+,19-/m0/s1	C21H25F2N3O4S				lincs	LSM-13591;	;formula	C21H25F2N3O4S
chebi:93888				5-methylimidazolidine-2,4-dione		VMAQYKGITHDWKL-UHFFFAOYSA-N	InChI=1S/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)	CC1C(=O)NC(=O)N1	C4H6N2O2	114.103				lincs	LSM-4463;	;formula	C4H6N2O2
chebi:91658				5-(1H-indol-3-ylmethyl)-3-methyl-2-sulfanylidene-4-imidazolidinone		InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)	CN1C(=O)C(NC1=S)CC2=CNC3=CC=CC=C32	TXUWMXQFNYDOEZ-UHFFFAOYSA-N	C13H13N3OS	259.328				lincs	LSM-1494;	;formula	C13H13N3OS
chebi:28491		chebi:24504	chebi:5666		heparin glucosamine 3-O-sulfate				chebi:35722		formula	
chebi:88066				dioctanoin		C19H36O5	dioctanoylglycerol	O(CC(CO*)O*)*	344.48610		chebi:87657	chebi:18035		pmid	19959834;	;formula	C19H36O5
chebi:106118				N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		LMEKMJWGWXFVOU-DNVFCKCGSA-N	InChI=1S/C26H37N3O5/c1-18-15-29(19(2)17-30)26(32)22-13-20(9-8-12-33-4)14-27-24(22)34-23(18)16-28(3)25(31)21-10-6-5-7-11-21/h13-14,18-19,21,23,30H,5-7,10-12,15-17H2,1-4H3/t18-,19-,23-/m1/s1	471.590	C26H37N3O5	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)C3CCCCC3)[C@H](C)CO		chebi:35618		lincs	LSM-17479;	;formula	C26H37N3O5
chebi:121941				2-(2,6-dichlorophenyl)acetic acid [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] ester		C17H12Cl2F3NO4	RTGOJNYUSNXXMX-UHFFFAOYSA-N	C1=CC(=C(C(=C1)Cl)CC(=O)OCC(=O)NC2=CC=C(C=C2)OC(F)(F)F)Cl	InChI=1S/C17H12Cl2F3NO4/c18-13-2-1-3-14(19)12(13)8-16(25)26-9-15(24)23-10-4-6-11(7-5-10)27-17(20,21)22/h1-7H,8-9H2,(H,23,24)	422.183		chebi:13248		lincs	LSM-33384;	;formula	C17H12Cl2F3NO4
chebi:32321				alpha-Tocopherol acetate		alpha-Tocopherol acetate	Tocopherol acetate	472.744	InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1	ZAKOWWREFLAJOT-CEFNRUSXSA-N	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1	C31H52O3				cas	7695-91-2;	;kegg	D01735	C13202;	;formula	C31H52O3
chebi:87578				(R)-pydiflumetofen		InChI=1S/C16H16Cl3F2N3O2/c1-8(4-10-12(18)5-9(17)6-13(10)19)24(26-3)16(25)11-7-23(2)22-14(11)15(20)21/h5-8,15H,4H2,1-3H3/t8-/m1/s1	C16H16Cl3F2N3O2	426.67300	CON([C@H](C)Cc1c(Cl)cc(Cl)cc1Cl)C(=O)c1cn(C)nc1C(F)F	3-(difluoromethyl)-N-methoxy-1-methyl-N-[(2R)-1-(2,4,6-trichlorophenyl)propan-2-yl]-1H-pyrazole-4-carboxamide	DGOAXBPOVUPPEB-MRVPVSSYSA-N		chebi:87576		reaxys	27683010;	;formula	C16H16Cl3F2N3O2
chebi:75028				1-(alpha,beta-saturated alkyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion		1-(CH2CH2R)-2-(COR)-sn-glycero-3-phosphoethanolamine zwitterion	C8H16NO7PR2	1-(1,2-saturated alkyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion	[NH3+]CCOP([O-])(=O)OC[C@@H](COCC[*])OC([*])=O	1-(alpha,beta-saturated alkyl)-2-acyl-sn-glycero-3-phosphoethanolamine	1-alpha-CH2-beta-CH2-containing-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion		chebi:60520		formula	C8H16NO7PR2
chebi:6163				L-2-Aminoadipate adenylate		InChI=1S/C16H23N6O10P/c17-7(16(26)27)2-1-3-9(23)32-33(28,29)30-4-8-11(24)12(25)15(31-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,24-25H,1-4,17H2,(H,26,27)(H,28,29)(H2,18,19,20)/t7-,8+,11+,12+,15+/m0/s1	5-Adenylyl-2-aminoadipate	alpha-Aminoadipoyl-C6-AMP	N[C@@H](CCCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O	POJWEBKSMOTPNS-SBZSCLMQSA-N	C16H23N6O10P	L-2-Aminoadipate adenylate	490.362		chebi:35692		kegg	C05560;	;formula	C16H23N6O10P
chebi:16109		chebi:44868	chebi:14902	chebi:26286	chebi:8471		propane-1,3-diol		HOCH2CH2CH2OH	CH2(CH2OH)2	OCCCO	Propane-1,3-diol	InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2	2-deoxyglycerol	C3H8O2	2-(hydroxymethyl)ethanol	1,3-propylene glycol	beta-propylene glycol	Trimethylene glycol	omega-propanediol	76.09442	YPFDHNVEDLHUCE-UHFFFAOYSA-N	(HOCH2)2CH2	1,3-Propanediol	1,3-dihydroxypropane	1,3-PROPANDIOL	1,3-propylenediol	HO(CH2)3OH	propane-1,3-diol				wikipedia	1\,3-Propanediol;	;pdbechem	PDO;	;kegg	C02457;	;formula	C3H8O2;	;cas	504-63-2;	;drugbank	DB02774;	;reaxys	969155;	;pmid	10531640	17439666	16020043;	;metacyc	CPD-347
chebi:128287				1,3-benzodioxol-5-yl-[(8R,9S,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		InChI=1S/C27H30N2O5/c1-18(31)4-5-19-6-8-20(9-7-19)26-22-15-28(12-2-3-13-29(22)23(26)16-30)27(32)21-10-11-24-25(14-21)34-17-33-24/h6-11,14,18,22-23,26,30-31H,2-3,12-13,15-17H2,1H3/t18-,22+,23+,26+/m1/s1	UELXIDKHDZHDNE-AKBCKCPUSA-N	C27H30N2O5	462.539	C[C@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O				lincs	LSM-39842;	;formula	C27H30N2O5
chebi:130113				N-[(2S,3R)-2-[[(3,5-dimethyl-4-isoxazolyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide		BISFDMSYVJMUON-SEPYTNNBSA-N	C29H33N5O7S2	InChI=1S/C29H33N5O7S2/c1-16-13-34(17(2)15-35)29(37)20-9-8-11-22(30-27(36)28-31-21-10-6-7-12-24(21)42-28)25(20)40-23(16)14-33(5)43(38,39)26-18(3)32-41-19(26)4/h6-12,16-17,23,35H,13-15H2,1-5H3,(H,30,36)/t16-,17-,23-/m1/s1	627.735	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC4=CC=CC=C4S3)O[C@@H]1CN(C)S(=O)(=O)C5=C(ON=C5C)C)[C@H](C)CO				lincs	LSM-41663;	;formula	C29H33N5O7S2
chebi:104988				1-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-3-[(6-oxo-1-cyclohexa-2,4-dienylidene)methylamino]thiourea		C19H19N5O2S	381.453	InChI=1S/C19H19N5O2S/c1-13-17(18(26)24(23(13)2)15-9-4-3-5-10-15)21-19(27)22-20-12-14-8-6-7-11-16(14)25/h3-12,20H,1-2H3,(H2,21,22,27)	GNZGBCPVXQHTBL-UHFFFAOYSA-N	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=S)NNC=C3C=CC=CC3=O				lincs	LSM-16351;	;formula	C19H19N5O2S
chebi:115195				3-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		491.602	InChI=1S/C24H33N3O6S/c1-16-13-25-17(2)15-33-22-11-18(9-10-21(22)24(28)27(3)14-23(16)32-5)26-34(29,30)20-8-6-7-19(12-20)31-4/h6-12,16-17,23,25-26H,13-15H2,1-5H3/t16-,17-,23-/m1/s1	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C	C24H33N3O6S	HWGKHULHTVQYGT-SEPYTNNBSA-N		chebi:24995		lincs	LSM-26655;	;formula	C24H33N3O6S
chebi:94416				(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxy-4-quinolinyl)methanol		COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O	InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3	324.418	LOUPRKONTZGTKE-UHFFFAOYSA-N	C20H24N2O2				lincs	LSM-5109;	;formula	C20H24N2O2
chebi:123537				2-[(2S,5S,6S)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		455.504	C24H29N3O6	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	InChI=1S/C24H29N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-7,10-11,15,18-19,22,28H,8-9,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18+,19+,22-/m1/s1	IDXOYAHYVHCYJQ-JHGBEIFQSA-N				lincs	LSM-34979;	;formula	C24H29N3O6
chebi:127253				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		559.697	C33H41N3O5	FCJPELNAJUOLHS-MKGJDZFWSA-N	InChI=1S/C33H41N3O5/c1-23-19-36(24(2)22-37)33(39)18-27-17-28(34-32(38)16-25-8-6-5-7-9-25)12-15-30(27)41-31(23)21-35(3)20-26-10-13-29(40-4)14-11-26/h5-15,17,23-24,31,37H,16,18-22H2,1-4H3,(H,34,38)/t23-,24-,31-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO		chebi:22160		lincs	LSM-38813;	;formula	C33H41N3O5
chebi:94624				LSM-5567		ZRJBHWIHUMBLCN-ZUZCIYMTSA-N	242.317	C15H18N2O	CC=C1[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3	InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/t10-,15+/m0/s1				lincs	LSM-5567;	;formula	C15H18N2O
chebi:77409				(3S)-3-hydroxy-L-lysine(1+)		C6H15N2O3	(3S)-3-hydroxy-L-lysine	(2S,3S)-2,6-diamino-3-hydroxyhexanoic acid(1+)	163.19440	InChI=1S/C6H14N2O3/c7-3-1-2-4(9)5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5-/m0/s1	YSVMULOOWPBERR-WHFBIAKZSA-O	2,6-diazaniumyl-2,4,5,6-tetradeoxy-L-erythro-hexonate	[NH3+]CCC[C@H](O)[C@H]([NH3+])C([O-])=O	2,6-diammonio-2,4,5,6-tetradeoxy-L-erythro-hexonate				formula	C6H15N2O3
chebi:80353				Glycosyl-4,4'-diaponeurosporenoate		CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C36H50O7	ZBQZCMIYCTXPBB-GQBMLQGDSA-N	InChI=1S/C36H50O7/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)35(41)43-36-34(40)33(39)32(38)31(24-37)42-36/h8-9,11-16,18-23,31-34,36-40H,10,17,24H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+/t31-,32-,33+,34-,36+/m1/s1	594.77800				kegg	C16147;	;formula	C36H50O7
chebi:124293				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		389.489	InChI=1S/C21H31N3O4/c1-13-11-24(14(2)12-25)20(26)9-16-8-17(23-21(27)15-4-5-15)6-7-18(16)28-19(13)10-22-3/h6-8,13-15,19,22,25H,4-5,9-12H2,1-3H3,(H,23,27)/t13-,14+,19-/m0/s1	DLUYSMSGKJYNFL-KSMMKXTCSA-N	C21H31N3O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CNC)[C@H](C)CO				lincs	LSM-35735;	;formula	C21H31N3O4
chebi:30904		chebi:19972	chebi:24617		homoisocitrate(3-)		OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O	OEJZZCGRGVFWHK-UHFFFAOYSA-K	InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3	3-carboxy-2-hydroxyadipate	1-hydroxybutane-1,2,4-tricarboxylate	1-Hydroxybutane-1,2,4-tricarboxylate	3-Carboxy-2-hydroxyadipate	Homoisocitrate	homoisocitrate	203.12628	C7H7O7		chebi:27092		kegg	C05662;	;formula	C7H7O7
chebi:107659				3-[(3-fluorophenyl)methyl]-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one		DXZKTRNEOISOCA-UHFFFAOYSA-N	C1CN(CCC12C(=O)N(CN2C3=CC=CC=C3)CC4=CC(=CC=C4)F)CCCC(=O)C5=CC=C(C=C5)F	C30H31F2N3O2	503.584	InChI=1S/C30H31F2N3O2/c31-25-13-11-24(12-14-25)28(36)10-5-17-33-18-15-30(16-19-33)29(37)34(21-23-6-4-7-26(32)20-23)22-35(30)27-8-2-1-3-9-27/h1-4,6-9,11-14,20H,5,10,15-19,21-22H2		chebi:76224		lincs	LSM-19038;	;formula	C30H31F2N3O2
chebi:34380		chebi:428158		monobenzone		MONOBENZYL ETHER OF HYDROQUINONE	VYQNWZOUAUKGHI-UHFFFAOYSA-N	4-(Phenylmethoxy)phenol	monobenzona	monobenzonum	monobenzone	Benzyl p-hydroxyphenyl ether	p-Hydroxyphenyl benzyl ether	4-Benzyloxyphenol	4-Benzyloxy-phenol	C13H12O2	InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2	Monobenzyl hydroquinone	4-(Benzyloxyl)phenol	200.23320	Hydroquinone monobenzyl ether	Oc1ccc(OCc2ccccc2)cc1	p-(Benzyloxy)phenol	4-(benzyloxy)phenol	Hydroquinone benzyl ether		chebi:59859		wikipedia	Monobenzone;	;lincs	LSM-5642;	;kegg	D05072	C14244;	;formula	200.23320	C13H12O2;	;drugbank	DB00600;	;cas	103-16-2;	;patent	WO8504101	EP0175701;	;reaxys	1958305;	;pmid	20498710	14843106	21689385	21566576	21326294
chebi:118843				N-[(1R,3S,4aS,9aR)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC(=CC=C5)F	468.518	OPNBGVGHIKRRPP-FEGXGRLVSA-N	InChI=1S/C26H29FN2O5/c27-17-6-1-3-15(9-17)13-28-24(31)12-19-11-21-20-10-18(29-26(32)16-4-2-5-16)7-8-22(20)34-25(21)23(14-30)33-19/h1,3,6-10,16,19,21,23,25,30H,2,4-5,11-14H2,(H,28,31)(H,29,32)/t19-,21-,23+,25+/m0/s1	C26H29FN2O5				lincs	LSM-30292;	;formula	C26H29FN2O5
chebi:48921				xylarate(2-)				chebi:48920		formula	
chebi:28283		chebi:23001	chebi:3377		capsidiol		capsidiol	BXXSHQYDJWZXPB-OKNSCYNVSA-N	C[C@@H]1[C@H](O)C[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C	(1R,3R,4S,4aR,6R)-6-isopropenyl-4,4a-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol	1beta,3alpha,4betaH-eremophila-9,11-diene-1,3-diol	Capsidiol	InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1	C15H24O2	236.34986	(1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol				beilstein	2331764;	;cas	37208-05-2;	;kegg	C09627;	;knapsack	C00003108;	;formula	C15H24O2
chebi:115131				N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		427.560	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C)C	InChI=1S/C20H33N3O5S/c1-7-29(25,26)21-16-8-9-18-17(10-16)20(24)23(5)12-19(27-6)14(2)11-22(4)15(3)13-28-18/h8-10,14-15,19,21H,7,11-13H2,1-6H3/t14-,15-,19-/m0/s1	C20H33N3O5S	UQDKPOMZCZHHDG-DOXZYTNZSA-N		chebi:24995		lincs	LSM-26592;	;formula	C20H33N3O5S
chebi:116835				N-[3-[butyl(ethyl)amino]propyl]-2-[6-(4-morpholinylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]acetamide		DPIGXTLKHMMHAB-UHFFFAOYSA-N	C23H36N4O5S2	512.689	InChI=1S/C23H36N4O5S2/c1-3-5-10-25(4-2)11-6-9-24-22(28)17-27-20-16-19(7-8-21(20)33-18-23(27)29)34(30,31)26-12-14-32-15-13-26/h7-8,16H,3-6,9-15,17-18H2,1-2H3,(H,24,28)	CCCCN(CC)CCCNC(=O)CN1C(=O)CSC2=C1C=C(C=C2)S(=O)(=O)N3CCOCC3				lincs	LSM-28286;	;formula	C23H36N4O5S2
chebi:105585				5-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid		InChI=1S/C12H18N2O2/c1-12(2,3)7-4-5-9-8(6-7)10(11(15)16)14-13-9/h7H,4-6H2,1-3H3,(H,13,14)(H,15,16)	C12H18N2O2	CC(C)(C)C1CCC2=C(C1)C(=NN2)C(=O)O	SUXLFEALYPIVJT-UHFFFAOYSA-N	222.284				lincs	LSM-16948;	;formula	C12H18N2O2
chebi:39034				2,2'-piperazine-1,4-diylbisethanesulfonate		[O-]S(=O)(=O)CCN1CCN(CC1)CCS([O-])(=O)=O	C8H16N2O6S2	IHPYMWDTONKSCO-UHFFFAOYSA-L	InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)/p-2	300.35452	2,2'-piperazine-1,4-diyldiethanesulfonate		chebi:39033		gmelin	1769712;	;formula	C8H16N2O6S2
chebi:129462				[(8R,9S,10S)-6-(2-fluorophenyl)sulfonyl-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C28H31FN2O3S	CC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)S(=O)(=O)C5=CC=CC=C5F	494.623	InChI=1S/C28H31FN2O3S/c1-20-7-6-8-23(17-20)21-11-13-22(14-12-21)28-25-18-30(15-4-5-16-31(25)26(28)19-32)35(33,34)27-10-3-2-9-24(27)29/h2-3,6-14,17,25-26,28,32H,4-5,15-16,18-19H2,1H3/t25-,26+,28-/m0/s1	AYZWBNSPUGXEJF-REUBFRLUSA-N				lincs	LSM-41013;	;formula	C28H31FN2O3S
chebi:17172		chebi:42987	chebi:19244	chebi:42867	chebi:14116	chebi:4412	chebi:42667	chebi:23624		2'-deoxyguanosine		dG	InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1	2'-deoxyguanosine	YKBGVTZYEHREMT-KVQBGUIXSA-N	guanine deoxy nucleoside	C10H13N5O4	9-(2-deoxy-beta-D-erythro-pentofuranosyl)-guanine	2'-Deoxyguanosine	2-amino-9-(2-deoxy-9-beta-D-ribofuranosyl)-9H-purin-6-ol	Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1	Deoxyguanosine	267.24130		chebi:19254		wikipedia	Deoxyguanosine;	;pdbechem	GNG;	;kegg	C00330;	;hmdb	HMDB00085;	;formula	C10H13N5O4;	;cas	961-07-9;	;reaxys	39814;	;metacyc	DEOXYGUANOSINE
chebi:29509		chebi:656032		abietal		C20H30O	286.45160	abietadienal	HOFSYSONRIGEAC-LWYYNNOASA-N	abieta-7,13-dien-18-al	[H]C(=O)[C@]1(C)CCC[C@]2(C)[C@@]3([H])CCC(=CC3=CC[C@@]12[H])C(C)C	InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12-14,17-18H,5-6,8-11H2,1-4H3/t17-,18-,19-,20+/m0/s1	Abietal	Abietinal	Abietaldehyde				cas	6704-50-3;	;beilstein	2218592;	;kegg	C11887;	;knapsack	C00000869;	;formula	C20H30O
chebi:97971				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		SYQUHMCSVCULSJ-CEDAICPMSA-N	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F	585.572	C30H30F3N3O6	InChI=1S/C30H30F3N3O6/c1-40-24-5-3-2-4-17(24)15-34-27(38)14-21-13-23-22-12-20(10-11-25(22)42-28(23)26(16-37)41-21)36-29(39)35-19-8-6-18(7-9-19)30(31,32)33/h2-12,21,23,26,28,37H,13-16H2,1H3,(H,34,38)(H2,35,36,39)/t21-,23-,26+,28+/m0/s1				lincs	LSM-9350;	;formula	C30H30F3N3O6
chebi:107194				2,4-bis(4-methoxyphenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine		CC1(CC(NC2=CC=CC=C2N1)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC	C24H26N2O2	InChI=1S/C24H26N2O2/c1-24(18-10-14-20(28-3)15-11-18)16-23(17-8-12-19(27-2)13-9-17)25-21-6-4-5-7-22(21)26-24/h4-15,23,25-26H,16H2,1-3H3	374.476	IWKLXNHIGJNDLO-UHFFFAOYSA-N				lincs	LSM-18548;	;formula	C24H26N2O2
chebi:98145				LSM-9524		C29H33FN2O5S	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)F)[C@H](C)CO	APRVPIVHITUHLQ-GTNJKRJXSA-N	540.648	InChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)27-14-7-6-13-26(27)25-12-5-4-9-22(25)19-37-28(20)17-31(3)38(35,36)24-11-8-10-23(30)15-24/h4-15,20-21,28,33H,16-19H2,1-3H3/t20-,21+,28-/m0/s1		chebi:35358		lincs	LSM-9524;	;formula	C29H33FN2O5S
chebi:128526				LSM-40080		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C	QSJJIXXWPSYZRO-YDPGBSGYSA-N	C23H31N3O5	429.510	InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-11-16(12-24)5-7-19(18)30-10-9-17-6-8-20(29-4)21(31-17)14-26(3)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17+,20+,21-/m1/s1		chebi:24995		lincs	LSM-40080;	;formula	C23H31N3O5
chebi:85518				O-glutaconyl-L-carnitine		C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)\\C=C\\CC(O)=O	InChI=1S/C12H19NO6/c1-13(2,3)8-9(7-11(16)17)19-12(18)6-4-5-10(14)15/h4,6,9H,5,7-8H2,1-3H3,(H-,14,15,16,17)/b6-4+/t9-/m1/s1	JXVUHLILXGZLFR-OTQAPUNGSA-N	(3R)-3-{[(2E)-4-carboxybut-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate	273.28240	(R)-glutaconylcarnitine	C12H19NO6		chebi:75659	chebi:86081		hmdb	HMDB13129;	;formula	C12H19NO6
chebi:94356				2-(ethylamino)-2-thiophen-2-yl-1-cyclohexanone		C12H17NOS	223.336	InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3	QAXBVGVYDCAVLV-UHFFFAOYSA-N	CCNC1(CCCCC1=O)C2=CC=CS2		chebi:18000		lincs	LSM-5020;	;formula	C12H17NOS
chebi:132585				phosphatidylcholine P-34:4		309.253	GPCho(P-34:4)	PC(P-34:4)	C42H76NO7P	Phosphatidylcholine(P-34:4)	C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*	PC P-34:4		chebi:17810		formula	C42H76NO7P
chebi:34287				2-hydroxydibenzofuran		184.19072	Oc1ccc2oc3ccccc3c2c1	2-Hydroxydibenzofuran	dibenzo[b,d]furan-2-ol	Dibenzofuran-2-ol	InChI=1S/C12H8O2/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,13H	3-Hydroxybiphenylene oxide	HGIDRHWWNZRUEP-UHFFFAOYSA-N	C12H8O2				cas	86-77-1;	;beilstein	142211;	;kegg	C14409;	;formula	C12H8O2
chebi:118404				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[[1-oxo-3-(1-piperidinyl)propyl]amino]ethyl]-3-oxanyl]-4-oxanecarboxamide		C22H39N3O5	RBLWVJQIFCDULU-XUVXKRRUSA-N	InChI=1S/C22H39N3O5/c26-16-20-19(24-22(28)17-8-14-29-15-9-17)5-4-18(30-20)6-10-23-21(27)7-13-25-11-2-1-3-12-25/h17-20,26H,1-16H2,(H,23,27)(H,24,28)/t18-,19+,20+/m0/s1	C1CCN(CC1)CCC(=O)NCC[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3CCOCC3	425.563				lincs	LSM-29853;	;formula	C22H39N3O5
chebi:37457				phenanthryl hydrogen sulfate		C14H10O4S	phenanthryl hydrogen sulfates	phenanthryl hydrogen sulfate		chebi:25964		formula	C14H10O4S
chebi:117122				3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine		C13H10N6	HFFOEWOEDWOWKD-UHFFFAOYSA-N	InChI=1S/C13H10N6/c1-3-7-18-10(5-1)14-16-12(18)9-13-17-15-11-6-2-4-8-19(11)13/h1-8H,9H2	250.259	C1=CC2=NN=C(N2C=C1)CC3=NN=C4N3C=CC=C4				lincs	LSM-28571;	;formula	C13H10N6
chebi:34870				N-Ethylaniline		OJGMBLNIHDZDGS-UHFFFAOYSA-N	CCNc1ccccc1	N-Ethylaniline	C8H11N	121.180	N-Ethylbenzenamine	InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3				cas	103-69-5;	;kegg	C14455;	;formula	C8H11N
chebi:123688				4-chloro-N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		LZRQCLPDICKWHD-OFKKAEEBSA-N	InChI=1S/C30H44ClN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22-,23-,29+/m1/s1	C30H44ClN3O6S	610.207	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl		chebi:24995		lincs	LSM-35130;	;formula	C30H44ClN3O6S
chebi:91803				2-[4-[[6-ethoxycarbonyl-7-methyl-5-[4-(methylthio)phenyl]-3-oxo-5H-thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid		C26H24N2O6S2	CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)SC)C(=O)C(=CC4=CC=C(C=C4)OCC(=O)O)S2)C	RAHUOJTWCHPLKH-UHFFFAOYSA-N	InChI=1S/C26H24N2O6S2/c1-4-33-25(32)22-15(2)27-26-28(23(22)17-7-11-19(35-3)12-8-17)24(31)20(36-26)13-16-5-9-18(10-6-16)34-14-21(29)30/h5-13,23H,4,14H2,1-3H3,(H,29,30)	524.612		chebi:25384		lincs	LSM-1704;	;formula	C26H24N2O6S2
chebi:127445				N-[[(4S,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide		490.657	XHAFUOMMLFRIKJ-JXQFQVJHSA-N	InChI=1S/C26H38N2O5S/c1-18-15-28(19(2)17-29)34(31,32)25-13-12-22(20-8-5-4-6-9-20)14-23(25)33-24(18)16-27(3)26(30)21-10-7-11-21/h8,12-14,18-19,21,24,29H,4-7,9-11,15-17H2,1-3H3/t18-,19-,24-/m0/s1	C26H38N2O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4CCC4)[C@@H](C)CO		chebi:35618		lincs	LSM-39003;	;formula	C26H38N2O5S
chebi:113705				4-chloro-N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		C28H33ClN4O5S	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	573.106	InChI=1S/C28H33ClN4O5S/c1-19-15-33(20(2)18-34)28(35)25-14-23(31-39(36,37)24-7-4-22(29)5-8-24)6-9-26(25)38-27(19)17-32(3)16-21-10-12-30-13-11-21/h4-14,19-20,27,31,34H,15-18H2,1-3H3/t19-,20-,27+/m1/s1	RTDBYDGQKCGXQZ-DVHCVUMVSA-N		chebi:35358		lincs	LSM-25137;	;formula	C28H33ClN4O5S
chebi:130544				3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		QIBNXIMKUIWRFU-XSBVVTFOSA-N	InChI=1S/C28H31N3O4S/c1-18-7-10-22(11-8-18)36(34,35)31-14-13-23-26(17-32)29-25-12-9-20(16-24(25)27(23)31)19-5-4-6-21(15-19)28(33)30(2)3/h4-12,15-16,23,26-27,29,32H,13-14,17H2,1-3H3/t23-,26-,27-/m1/s1	C28H31N3O4S	CC1=CC=C(C=C1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CC(=CC=C5)C(=O)N(C)C)N[C@@H]3CO	505.631				lincs	LSM-42093;	;formula	C28H31N3O4S
chebi:125892				cyclohexyl-[(2S,3R)-2-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone		C25H29N3O3	419.517	C1CCC(CC1)C(=O)N2CC3(C2)[C@@H]([C@H](N3C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5	InChI=1S/C25H29N3O3/c29-15-21-22(18-8-3-1-4-9-18)25(28(21)24(31)20-12-7-13-26-14-20)16-27(17-25)23(30)19-10-5-2-6-11-19/h1,3-4,7-9,12-14,19,21-22,29H,2,5-6,10-11,15-17H2/t21-,22-/m1/s1	LLJZRPQVTFULKA-FGZHOGPDSA-N				lincs	LSM-37459;	;formula	C25H29N3O3
chebi:130983				1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		C25H29N3O4	CC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=CC=C5OC	GORXVTYAZVGSBL-OAQYLSRUSA-N	435.516	InChI=1S/C25H29N3O4/c1-16(30)28-14-25(15-28)13-27(11-17-6-4-5-7-22(17)32-3)21(12-29)24-23(25)19-9-8-18(31-2)10-20(19)26-24/h4-10,21,26,29H,11-15H2,1-3H3/t21-/m1/s1				lincs	LSM-42531;	;formula	C25H29N3O4
chebi:73107				maprounic acid		(4aS,6bR,8aR,10S,12aR,12bR,14aS,14bS)-10-hydroxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydropicene-4a(2H)-carboxylic acid	456.70030	aleuritolic acid	BHHPRAFMEFGOLZ-QVUWEPBXSA-N	InChI=1S/C30H48O3/c1-25(2)16-17-30(24(32)33)15-10-21-28(6)12-8-19-26(3,4)23(31)11-14-27(19,5)20(28)9-13-29(21,7)22(30)18-25/h10,19-20,22-23,31H,8-9,11-18H2,1-7H3,(H,32,33)/t19-,20+,22-,23-,27-,28+,29+,30+/m0/s1	C30H48O3	[H][C@@]12CC[C@@]3(C)C4=CC[C@]5(CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C)C(O)=O		chebi:35868		cas	26549-17-7;	;pmid	6631436	7515410	2723669	22493952;	;formula	C30H48O3;	;reaxys	2823779
chebi:133072				pyrocatechol sulfate(1-)		2-hydroxyphenyl sulfate	C6H5O5S	MZPWKJZDOCIALD-UHFFFAOYSA-M	catechol sulfate(1-)	189.167	C=1C=CC=C(C1OS([O-])(=O)=O)O	InChI=1S/C6H6O5S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4,7H,(H,8,9,10)/p-1	pyrocatechol monosulfate(1-)	catechol monosulfate(1-)	catechol sulfate		chebi:33554		formula	C6H5O5S
chebi:38373				3-dodecenoic acid		[H]C(CC(O)=O)=CCCCCCCCC	C12H22O2	dodec-3-enoic acid	198.30188	C12:1, n-9	Dodecen-(3)-saeure	3-dodecenoic acids	3-Dodecensaeure	12:1, n-9	dodec-3-enoic acids	XZJZNZATFHOMSJ-UHFFFAOYSA-N	InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)		chebi:23867		reaxys	1860342;	;formula	C12H22O2
chebi:63751				1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol		C11H18O10R2	1,2-diacyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol	OC[C@H]1O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O				pmid	21601180;	;formula	C11H18O10R2
chebi:118694				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3-oxanyl]propanamide		InChI=1S/C18H33N3O4/c1-2-17(23)20-15-7-6-14(25-16(15)13-22)12-18(24)19-8-11-21-9-4-3-5-10-21/h14-16,22H,2-13H2,1H3,(H,19,24)(H,20,23)/t14-,15+,16+/m0/s1	FOYMHNRGVNUWHD-ARFHVFGLSA-N	355.473	CCC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CC(=O)NCCN2CCCCC2	C18H33N3O4				lincs	LSM-30143;	;formula	C18H33N3O4
chebi:28985		chebi:302	chebi:18641		(R)-1,2-epoxypropane		(R)-1,2-epoxypropane	(R)-1,2-Epoxypropane	(+)-methyloxirane	(R)-propylene oxide	(2R)-2-methyloxirane	58.07914	(R)-epoxypropane	C3H6O	GOOHAUXETOMSMM-GSVOUGTGSA-N	(R)-methyloxirane	(+)-propylene oxide	(R)-(+)-propylene oxide	(R)-(+)-1,2-epoxypropane	[H][C@@]1(C)CO1	InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m1/s1		chebi:38685		beilstein	79764;	;kegg	C11506;	;formula	C3H6O;	;gmelin	1216718;	;um-bbd_compid	c0782;	;cas	15448-47-2
chebi:83439				iminoarginine(1+)		C6H13N4O2	173.19250	5-{[ammonio(imino)methyl]amino}-2-iminiopentanoate	YWGYOCPWFDUKSA-UHFFFAOYSA-O	InChI=1S/C6H12N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h7H,1-3H2,(H,11,12)(H4,8,9,10)/p+1	NC(=[NH2+])NCCCC(=[NH2+])C([O-])=O	iminoarginine		chebi:60251		metacyc	CPD-17095;	;formula	C6H13N4O2
chebi:114681				benzoic acid [2-oxo-2-[2-(phenylthio)anilino]ethyl] ester		KZCVLTRDOCICSI-UHFFFAOYSA-N	363.431	InChI=1S/C21H17NO3S/c23-20(15-25-21(24)16-9-3-1-4-10-16)22-18-13-7-8-14-19(18)26-17-11-5-2-6-12-17/h1-14H,15H2,(H,22,23)	C1=CC=C(C=C1)C(=O)OCC(=O)NC2=CC=CC=C2SC3=CC=CC=C3	C21H17NO3S		chebi:35683		lincs	LSM-26143;	;formula	C21H17NO3S
chebi:31177				Afloqualone		Afloqualone	C16H14FN3O				cas	56287-74-2;	;kegg	D01638;	;formula	C16H14FN3O
chebi:57558				trans-2,3-epoxysuccinate(2-)		InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/t1-,2-/m1/s1	[O-]C(=O)[C@@H]1O[C@H]1C([O-])=O	130.05570	C4H2O5	DCEMCPAKSGRHCN-JCYAYHJZSA-L	(2R,3R)-oxirane-2,3-dicarboxylate		chebi:32955	chebi:28965	chebi:61336		beilstein	6124722;	;formula	C4H2O5
chebi:75112				1-acyl-2-arachidonoyl-sn-glycero-3-phosphate		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](COC([*])=O)COP(O)(O)=O	C24H38O8PR	485.52750	1-acyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphate	1-acyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphate		chebi:29089		formula	C24H38O8PR
chebi:32595				barium(0)		Ban	137.32700	barium	Ba	barium(0)	[Ba]	DSAJWYNOEDNPEQ-UHFFFAOYSA-N	Ba(0)	InChI=1S/Ba				cas	7440-39-3;	;formula	Ba
chebi:76406				cis-diammine[d(pGpG)]platinum		(SP-4-2)-{[5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl-kappaN()7)-3-{[{[5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl-kappaN(7))-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-4-hydroxytetrahydrofuran-2-yl]methyl dihydrogen phosphate}(diammine)platinum	C20H32N12O13P2Pt	cis-diammine{2'-deoxyguanylyl-(5'->3')-2'-deoxy-5'-guanylic acid[kappa(2)N(7)(1),N(7)(2)]}platinum	cis-Pt(NH3)2[d(pGpG)-N7(1),N7(2)]	Nc1nc2N3C=[N](c2c(=O)[nH]1)[Pt](N)(N)[N]1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]4C[C@H]3O[C@@H]4COP(O)(O)=O)O2)c2nc(N)[nH]c(=O)c12	905.57200	InChI=1S/C20H26N10O13P2.2H3N.Pt/c21-19-25-15-13(17(32)27-19)23-5-29(15)11-1-7(31)9(41-11)3-40-45(37,38)43-8-2-12(42-10(8)4-39-44(34,35)36)30-6-24-14-16(30)26-20(22)28-18(14)33;;;/h5-12,31H,1-4H2,(H,37,38)(H2,34,35,36)(H3,21,25,27,32)(H3,22,26,28,33);2*1H3;/t7-,8-,9+,10+,11+,12+;;;/m0.../s1	IDHDKQFZBZWDHS-UAICMQSMSA-N				pmid	1855275;	;formula	C20H32N12O13P2Pt
chebi:68969				Annosquatin-I, (rel)-		RWJFJCUKDFQLBE-PPRJGXARSA-N	[H][C@]1(CC[C@@H](CCCCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1)[C@@H](O)CC[C@@H](O)[C@]1([H])CC[C@]([H])(O1)[C@@H](O)[C@@H](O)CCCC	InChI=1S/C37H66O8/c1-3-4-19-32(40)36(41)35-25-24-34(45-35)31(39)22-21-30(38)33-23-20-29(44-33)18-16-14-12-10-8-6-5-7-9-11-13-15-17-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,29+,30-,31+,32-,33-,34-,35-,36-/m0/s1	C37H66O8	638.91510				pmid	22011319;	;formula	C37H66O8
chebi:107729				N-cycloheptyl-3-(5,7-dioxo-6-pyrrolo[3,4-b]pyridinyl)propanamide		315.368	KKYAGDSKYHZOPC-UHFFFAOYSA-N	C1CCCC(CC1)NC(=O)CCN2C(=O)C3=C(C2=O)N=CC=C3	C17H21N3O3	InChI=1S/C17H21N3O3/c21-14(19-12-6-3-1-2-4-7-12)9-11-20-16(22)13-8-5-10-18-15(13)17(20)23/h5,8,10,12H,1-4,6-7,9,11H2,(H,19,21)				lincs	LSM-19107;	;formula	C17H21N3O3
chebi:113847				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	565.582	IMDFAXAHWGRKQV-DPOKWSEZSA-N	InChI=1S/C28H34F3N3O6/c1-17-12-34(18(2)15-35)27(37)21-11-20(32-26(36)8-9-28(29,30)31)5-7-22(21)40-25(17)14-33(3)13-19-4-6-23-24(10-19)39-16-38-23/h4-7,10-11,17-18,25,35H,8-9,12-16H2,1-3H3,(H,32,36)/t17-,18-,25+/m0/s1	C28H34F3N3O6				lincs	LSM-25279;	;formula	C28H34F3N3O6
chebi:82288				ortho-Anisidine		123.15250	C7H9NO	VMPITZXILSNTON-UHFFFAOYSA-N	o-Anisidine	COc1ccccc1N	InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3		chebi:51683		cas	90-04-0;	;kegg	C19191;	;formula	C7H9NO
chebi:69336				8-epihelenalin		C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@@]2(C)[C@H]1C=CC2=O	InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10+,12-,13+,15+/m1/s1	(3aS,4S,4aR,7aR,8R,9aS)-4-hydroxy-4a,8-dimethyl-3-methylidene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione	ZVLOPMNVFLSSAA-GSNHZRAGSA-N	C15H18O4	262.30100		chebi:3992	chebi:37581	chebi:35681	chebi:37667		reaxys	1291189;	;formula	C15H18O4;	;pmid	21894898
chebi:121437				N-[2-(4-acetyl-1-piperazinyl)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide		C24H31N3O3	409.522	MDBPWUBAVKPIAN-UHFFFAOYSA-N	CC1=CC(=C(C=C1)C(C)C)OCC(=O)NC2=CC=CC=C2N3CCN(CC3)C(=O)C	InChI=1S/C24H31N3O3/c1-17(2)20-10-9-18(3)15-23(20)30-16-24(29)25-21-7-5-6-8-22(21)27-13-11-26(12-14-27)19(4)28/h5-10,15,17H,11-14,16H2,1-4H3,(H,25,29)				lincs	LSM-32880;	;formula	C24H31N3O3
chebi:123763				N-[[(2R,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		505.629	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO	LZHWJEQSFVJFKG-YTZAWJCFSA-N	C25H35N3O6S	InChI=1S/C25H35N3O6S/c1-17-14-28(18(2)16-29)25(30)22-13-19(26(3)4)7-12-23(22)34-24(17)15-27(5)35(31,32)21-10-8-20(33-6)9-11-21/h7-13,17-18,24,29H,14-16H2,1-6H3/t17-,18+,24+/m1/s1		chebi:35358		lincs	LSM-35205;	;formula	C25H35N3O6S
chebi:3136				bixin		394.50330	Bixin	(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid	InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-	C25H30O4	RAFGELQLHMBRHD-SLEZCNMESA-N	6'-methyl hydrogen 9'-cis-6,6'-diapocarotene-6,6'-dioate	Methyl (9-cis)-hydrogen-6,6'-diapo-psi,psi-carotenedioate	COC(=O)\\C=C\\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(O)=O	6'-methyl hydrogen 9'-Z-6,6'-diapocarotene-6,6'-dioate		chebi:35311	chebi:36244	chebi:25248		wikipedia	Bixin;	;agr	IND44366642;	;kegg	C08582;	;formula	C25H30O4;	;cas	6983-79-5;	;patent	WO2010149942;	;beilstein	1729919;	;pmid	21813796	21111424	20723662	22019694	21620794	22071422	21381747	19891958	21777644	20924658;	;knapsack	C00003762;	;reaxys	1729919
chebi:33962				mu4-sulfido-quadro-tetracopper(6+)		Cu4S	InChI=1S/4Cu.S/q2*+1;2*+2;	[Cu+]12[Cu+]3[Cu++]4[Cu++]1S234	mu4-sulfido-quadro-tetracopper(4Cu--Cu)(6+)	286.25000	[Cu4(mu4-S)](6+)	[Cu4S](6+)	VYEBUOXDTVCPFR-UHFFFAOYSA-N		chebi:33730		formula	Cu4S
chebi:109139				N-(4,6-dimethyl-2-pyrimidinyl)-1,3-bis(phenylmethyl)-2,4-dihydro-1,3,5-triazin-6-amine		ZKSJDJCDPAHDEZ-UHFFFAOYSA-N	CC1=CC(=NC(=N1)NC2=NCN(CN2CC3=CC=CC=C3)CC4=CC=CC=C4)C	InChI=1S/C23H26N6/c1-18-13-19(2)26-22(25-18)27-23-24-16-28(14-20-9-5-3-6-10-20)17-29(23)15-21-11-7-4-8-12-21/h3-13H,14-17H2,1-2H3,(H,24,25,26,27)	C23H26N6	386.494		chebi:18000		lincs	LSM-20537;	;formula	C23H26N6
chebi:133862				desferricoprogen B(3-)		723.792	HGCCTBFXHVERQM-CAGSISFISA-N	C(CN(C(/C=C(/CCO)\\C)=O)[O-])C[C@@H](C(=O)OCC/C(/C)=C/C(=O)N([O-])CCC[C@@]1(NC([C@](CCCN(C(/C=C(/CCO)\\C)=O)[O-])(NC1=O)[H])=O)[H])N	InChI=1S/C33H51N6O12/c1-22(10-16-40)19-28(42)37(48)13-4-7-25(34)33(47)51-18-12-24(3)21-30(44)39(50)15-6-9-27-32(46)35-26(31(45)36-27)8-5-14-38(49)29(43)20-23(2)11-17-41/h19-21,25-27,40-41H,4-18,34H2,1-3H3,(H,35,46)(H,36,45)/q-3/b22-19+,23-20+,24-21+/t25-,26-,27-/m0/s1	C33H51N6O12				pmid	20376388;	;formula	C33H51N6O12
chebi:87794				(16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA(4-)		(16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA	1244.313	DKGVLECOSNIGFF-ZHAZIHDPSA-J	C55H88N7O17P3S	34:5n-6-CoA	InChI=1S/C55H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h8-9,11-12,14-15,17-18,20-21,42-44,48-50,54,65-66H,4-7,10,13,16,19,22-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t44-,48-,49-,50+,54-/m1/s1	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	34:5(n-6)-CoA	C34:5(omega-6)-CoA		chebi:77330		formula	C55H88N7O17P3S
chebi:112267				1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)thiourea		C16H16N2O2S	CC1=CC=C(C=C1)NC(=S)NCC2=CC3=C(C=C2)OCO3	YHPFMNQEQIJIQS-UHFFFAOYSA-N	InChI=1S/C16H16N2O2S/c1-11-2-5-13(6-3-11)18-16(21)17-9-12-4-7-14-15(8-12)20-10-19-14/h2-8H,9-10H2,1H3,(H2,17,18,21)	300.377				lincs	LSM-23679;	;formula	C16H16N2O2S
chebi:64026				beta-D-GlcpA-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->3)-D-GlcpNAc		(GlcA)2 (GlcNAc)2	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O	InChI=1S/C28H44N2O23/c1-5(33)29-9-18(11(35)7(3-31)47-25(9)46)49-28-17(41)15(39)20(22(53-28)24(44)45)51-26-10(30-6(2)34)19(12(36)8(4-32)48-26)50-27-16(40)13(37)14(38)21(52-27)23(42)43/h7-22,25-28,31-32,35-41,46H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,42,43)(H,44,45)/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20+,21+,22+,25?,26+,27-,28-/m1/s1	776.64860	C28H44N2O23	hyaluronic acid tetrasaccharide	KIUKXJAPPMFGSW-XZLGHBIVSA-N	beta-D-GlcA-(1->3)-beta-D-GlcNAc-(1->4)-beta-D-GlcA-(1->3)-D-GlcNAc	beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose				kegg	G00526;	;reaxys	6364607;	;formula	C28H44N2O23
chebi:63133				Ile-Ala-GlyPsi(CH2CH2)Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		1581.71920	QBEVBJGOYOHSOZ-LSNRHRGISA-N	L-isoleucyl-L-alanyl-(2R,3E)-5-amino-2-benzylpentanoyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	C69H112N16O26	IleAlaGlyPsi(CH2CH2)PheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr	InChI=1S/C69H112N16O26/c1-5-35(2)54(73)67(107)78-36(3)59(99)74-27-11-15-39(29-38-13-7-6-8-14-38)60(100)81-42(19-18-40(30-71)110-69-58(98)57(97)56(96)47(34-86)111-69)62(102)76-32-49(89)79-44(21-24-52(92)93)64(104)82-43(20-23-48(72)88)63(103)77-33-51(91)85-28-12-17-46(85)66(106)83-41(16-9-10-26-70)61(101)75-31-50(90)80-45(22-25-53(94)95)65(105)84-55(37(4)87)68(108)109/h6-8,13-14,35-37,39-47,54-58,69,86-87,96-98H,5,9-12,15-34,70-71,73H2,1-4H3,(H2,72,88)(H,74,99)(H,75,101)(H,76,102)(H,77,103)(H,78,107)(H,79,89)(H,80,90)(H,81,100)(H,82,104)(H,83,106)(H,84,105)(H,92,93)(H,94,95)(H,108,109)/t35-,36-,37+,39-,40+,41-,42-,43-,44-,45-,46-,47+,54-,55-,56-,57-,58+,69+/m0/s1	CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)NCCC[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O		chebi:24396		pmid	21766871;	;formula	C69H112N16O26
chebi:93935				2-[[5-[(4-chlorophenyl)methylidene]-4-oxo-2-thiazolyl]thio]acetic acid ethyl ester		ZAKMNXNKYSLRSY-UHFFFAOYSA-N	CCOC(=O)CSC1=NC(=O)C(=CC2=CC=C(C=C2)Cl)S1	InChI=1S/C14H12ClNO3S2/c1-2-19-12(17)8-20-14-16-13(18)11(21-14)7-9-3-5-10(15)6-4-9/h3-7H,2,8H2,1H3	C14H12ClNO3S2	341.836				lincs	LSM-4514;	;formula	C14H12ClNO3S2
chebi:72757				2'-oxokanamycin(4+)		[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)C(=O)[C@@H](O)[C@@H]1O	C18H38N4O11	2'-ketokanamycin(4+)	FQALWUBUOWECTR-WSWRBCCJSA-R	2'-dehydrokanamycin A	(1S,2R,3R,4S,6R)-4,6-diazaniumyl-3-[(6-azaniumyl-6-deoxy-alpha-D-arabino-hexopyranosyl-2-ulose)oxy]-2-hydroxycyclohexyl 3-azaniumyl-3-deoxy-alpha-D-glucopyranoside	486.51450	2'-dehydrokanamycin A(4+)	InChI=1S/C18H34N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-12,14-18,23-27,29H,1-3,19-22H2/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,14-,15+,16-,17-,18-/m1/s1				pmid	22374809;	;formula	C18H38N4O11
chebi:128806				(6R,7S,8S)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[(4-methylphenyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		430.515	MTLIKKOEYLZGAR-WEWMWRJBSA-N	CC1=CC=C(C=C1)CN2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=CC=C5F	InChI=1S/C27H27FN2O2/c1-18-6-8-19(9-7-18)14-29-15-24-27(25(17-31)30(24)26(32)16-29)21-12-10-20(11-13-21)22-4-2-3-5-23(22)28/h2-13,24-25,27,31H,14-17H2,1H3/t24-,25+,27-/m0/s1	C27H27FN2O2				lincs	LSM-40358;	;formula	C27H27FN2O2
chebi:74695				1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate(2-)		PA(16:1(9Z)/16:1(9Z))	C35H63O8P	[H][C@@](COC(=O)CCCCCCC\\C=C/CCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\\C=C/CCCCCC	1,2-dipalmitoleoyl-sn-glycerol 3-phosphate(2-)	YLDMPBGXNLGSQO-BFEVMTRQSA-L	(2R)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl phosphate	InChI=1S/C35H65O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,33H,3-12,17-32H2,1-2H3,(H2,38,39,40)/p-2/b15-13-,16-14-/t33-/m1/s1	642.84370		chebi:58608		formula	C35H63O8P
chebi:125912				1-[(2R,3R,4S)-2-(ethylaminomethyl)-4-(hydroxymethyl)-3-phenyl-1-azetidinyl]-2-(2-pyridinyl)ethanone		InChI=1S/C20H25N3O2/c1-2-21-13-17-20(15-8-4-3-5-9-15)18(14-24)23(17)19(25)12-16-10-6-7-11-22-16/h3-11,17-18,20-21,24H,2,12-14H2,1H3/t17-,18+,20+/m0/s1	QZAZRWPPKARUII-NLWGTHIKSA-N	CCNC[C@H]1[C@H]([C@H](N1C(=O)CC2=CC=CC=N2)CO)C3=CC=CC=C3	C20H25N3O2	339.432				lincs	LSM-37479;	;formula	C20H25N3O2
chebi:53426		chebi:9785		polysorbate 80		Tween 80	polysorbatum	Polyethylene oxide sorbitan mono-oleate	polisorbato	Glycol (polysorbate 80)	Polysorbate 80	Polyoxyethylene (20) sorbitan monooleate	Polyoxyethylene sorbitan oleate	C64H124O26	polysorbate	1308.83802	Polyoxyethylene sorbitan monooleate		chebi:53422		wikipedia	Polysorbate_80;	;beilstein	8187125;	;kegg	C11625	D01067;	;formula	C64H124O26;	;cas	9005-65-6;	;reaxys	8190601	8187125	8898414	9040798
chebi:112552				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		444.528	InChI=1S/C22H32N6O4/c1-16-11-28(17(2)14-29)21(30)5-4-10-27-12-19(24-25-27)15-32-20(16)13-26(3)22(31)18-6-8-23-9-7-18/h6-9,12,16-17,20,29H,4-5,10-11,13-15H2,1-3H3/t16-,17-,20+/m1/s1	NSEOCVGIAYKUAZ-HLIPFELVSA-N	C22H32N6O4	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3=CC=NC=C3)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-23962;	;formula	C22H32N6O4
chebi:119018				1-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-[4-(trifluoromethyl)phenyl]urea		C21H26F3N3O4	WYLNQZCZILOHII-KSZLIROESA-N	441.445	C1CCN(CC1)C(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	InChI=1S/C21H26F3N3O4/c22-21(23,24)14-4-6-15(7-5-14)25-20(30)26-17-9-8-16(31-18(17)13-28)12-19(29)27-10-2-1-3-11-27/h4-9,16-18,28H,1-3,10-13H2,(H2,25,26,30)/t16-,17+,18-/m0/s1				lincs	LSM-30467;	;formula	C21H26F3N3O4
chebi:50009				S-trans-stilbene oxide		196.24448	O1[C@H]([C@@H]1c1ccccc1)c1ccccc1	(S,S)-stilbene oxide	InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14-/m0/s1	C14H12O	ARCJQKUWGAZPFX-KBPBESRZSA-N		chebi:50005		beilstein	82739;	;formula	C14H12O
chebi:91365				N-(2-chlorophenyl)-4-[[2-[4-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]anilino]-5-fluoro-4-pyrimidinyl]amino]benzamide		588.076	C31H31ClFN7O2	AKSIZPIFQAYJGF-UHFFFAOYSA-N	CCN1CCN(CC1)C(=O)CC2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5Cl)F	InChI=1S/C31H31ClFN7O2/c1-2-39-15-17-40(18-16-39)28(41)19-21-7-11-24(12-8-21)36-31-34-20-26(33)29(38-31)35-23-13-9-22(10-14-23)30(42)37-27-6-4-3-5-25(27)32/h3-14,20H,2,15-19H2,1H3,(H,37,42)(H2,34,35,36,38)		chebi:22702		lincs	LSM-1065;	;formula	C31H31ClFN7O2
chebi:123247				3-[(3,3-dimethyl-1-oxobutyl)amino]-1H-indole-2-carboxylic acid ethyl ester		CCOC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)CC(C)(C)C	302.369	InChI=1S/C17H22N2O3/c1-5-22-16(21)15-14(19-13(20)10-17(2,3)4)11-8-6-7-9-12(11)18-15/h6-9,18H,5,10H2,1-4H3,(H,19,20)	LDUFOWFRGBGJGT-UHFFFAOYSA-N	C17H22N2O3		chebi:46867		lincs	LSM-34689;	;formula	C17H22N2O3
chebi:101493				3-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-pyrrolidinyl)ethylamino]ethyl]-3-oxanyl]benzamide		407.480	DCVAKYLGJMAIQD-CEXWTWQISA-N	InChI=1S/C21H30FN3O4/c22-16-5-3-4-15(12-16)21(28)24-18-7-6-17(29-19(18)14-26)13-20(27)23-8-11-25-9-1-2-10-25/h3-5,12,17-19,26H,1-2,6-11,13-14H2,(H,23,27)(H,24,28)/t17-,18+,19-/m1/s1	C1CCN(C1)CCNC(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	C21H30FN3O4				lincs	LSM-12856;	;formula	C21H30FN3O4
chebi:31697				indolin-2-one		InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)	Indolin-2-one	indolin-2-one	1,3-dihydro-2H-indol-2-one	1,3-dihydroindol-2-one	2-indolinone	O=C1Cc2ccccc2N1	JYGFTBXVXVMTGB-UHFFFAOYSA-N	oxindole	2-oxindole	C8H7NO	133.14730		chebi:74222	chebi:51625		cas	59-48-3;	;kegg	C12312;	;formula	C8H7NO;	;gmelin	637057;	;beilstein	114692;	;reaxys	114692;	;pmid	24500796	24433962
chebi:131855				terretonin		terretonin	C26H32O9	C1CC(C(C=2[C@@]1([C@]3([C@](C(C2O)=O)([C@@]4([C@@](C(C3)=C)(C([C@](OC4=O)(C(OC)=O)C)=O)C)[H])C)O)C)(C)C)=O	CYHGEJACRPDZDP-RSQIKLETSA-N	methyl (2S,4aS,4bR,10aR,10bR,12aS)-6,10b-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-1,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-2H-phenanthro[1,2-c]pyran-2-carboxylate	InChI=1S/C26H32O9/c1-12-11-26(33)22(4)10-9-13(27)21(2,3)15(22)14(28)17(29)24(26,6)16-18(30)35-25(7,20(32)34-8)19(31)23(12,16)5/h16,28,33H,1,9-11H2,2-8H3/t16-,22+,23+,24-,25-,26+/m0/s1	488.528		chebi:25248	chebi:33823	chebi:36130	chebi:37668	chebi:51689		cas	71911-90-5;	;hmdb	HMDB35860;	;pmid	23116177	20310057	25854644	25671343	26299734	22782788;	;formula	C26H32O9;	;reaxys	27911362
chebi:117981				2-[(2S,3S,6R)-3-[[anilino(oxo)methyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridinylmethyl)acetamide		396.440	C1=CC=C(C=C1)NC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC=CC=N3	InChI=1S/C21H24N4O4/c26-14-19-18(25-21(28)24-15-6-2-1-3-7-15)10-9-17(29-19)12-20(27)23-13-16-8-4-5-11-22-16/h1-11,17-19,26H,12-14H2,(H,23,27)(H2,24,25,28)/t17-,18-,19+/m0/s1	C21H24N4O4	UTHIGKUIGCKQQD-GBESFXJTSA-N				lincs	LSM-29430;	;formula	C21H24N4O4
chebi:76418				(2E,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA(4-)		AVRCOFDAWHWKMB-MNTHWFIHSA-J	(2E,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA	InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b9-8-,12-11-,15-14-,18-17-,25-24+/t34-,38-,39-,40+,44-/m1/s1	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,9Z,12Z,15Z,18Z)-tetracosa-2,9,12,15,18-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	1104.04400	2trans,9cis,12cis,15cis,18cis-tetracosapentaenoyl-CoA(4-)	(2E,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-coenzyme A(4-)	C45H68N7O17P3S		chebi:58856		formula	C45H68N7O17P3S
chebi:120980				(3aS,5S,9aS)-5-[1-(2-methoxyphenyl)-4-pyrazolyl]-2-phenyl-3a,4,5,7,8,9-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one		C25H26N4O2	414.500	GXTDMBWAWOCPGD-JTJYXVOQSA-N	InChI=1S/C25H26N4O2/c1-31-23-11-6-5-10-21(23)29-16-18(15-26-29)22-14-19-17-27(20-8-3-2-4-9-20)24(30)25(19)12-7-13-28(22)25/h2-6,8-11,15-16,19,22H,7,12-14,17H2,1H3/t19-,22-,25-/m0/s1	COC1=CC=CC=C1N2C=C(C=N2)[C@@H]3C[C@H]4CN(C(=O)[C@@]45N3CCC5)C6=CC=CC=C6				lincs	LSM-32423;	;formula	C25H26N4O2
chebi:63787				(S,S)-trans-2-ethyl-1-isopropyl-3,3,5-trimethyl-6-succinylindane		C21H30O3	ZNQKOOLQBLAKFY-OXJNMPFZSA-N	InChI=1S/C21H30O3/c1-7-16-20(12(2)3)15-11-14(18(22)8-9-19(23)24)13(4)10-17(15)21(16,5)6/h10-12,16,20H,7-9H2,1-6H3,(H,23,24)/t16-,20+/m0/s1	CC[C@H]1[C@H](C(C)C)c2cc(C(=O)CCC(O)=O)c(C)cc2C1(C)C	330.46110		chebi:35950		pmid	10525411;	;formula	C21H30O3
chebi:108653				1-[[(2R,3R)-9-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		C32H45N5O6	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	InChI=1S/C32H45N5O6/c1-21-18-37(22(2)20-38)30(39)17-23-16-26(34-31(40)33-24-8-6-5-7-9-24)12-15-28(23)43-29(21)19-36(3)32(41)35-25-10-13-27(42-4)14-11-25/h10-16,21-22,24,29,38H,5-9,17-20H2,1-4H3,(H,35,41)(H2,33,34,40)/t21-,22+,29+/m1/s1	SMGQOPDVSHJVMI-BXOOBUKZSA-N	595.731				lincs	LSM-20052;	;formula	C32H45N5O6
chebi:76142				(+)-cis-epsilon-viniferin		FQWLMRXWKZGLFI-VDPVFUKISA-N	5-{(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol	C28H22O6	454.47070	Oc1ccc(cc1)\\C=C/c1cc(O)cc2O[C@@H]([C@H](c12)c1cc(O)cc(O)c1)c1ccc(O)cc1	InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1-/t27-,28+/m0/s1				reaxys	19683110;	;formula	C28H22O6
chebi:31564				Ethenzamide (TN)		Ethenzamide (TN)	C9H11NO2				cas	938-73-8;	;kegg	D01466;	;formula	C9H11NO2
chebi:57883				4-carboxylatomethyl-3-methylbut-2-en-1,4-olide(1-)		2-(3-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetate	4-carboxylatomethyl-3-methylbut-2-en-1,4-olide	155.12810	CC1=CC(=O)OC1CC([O-])=O	4-carboxylatomethyl-3-methylbut-2-en-1,4-olide anion	(3-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetate	C7H7O4	GXEVIPDDAUJTCF-UHFFFAOYSA-M	InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/p-1		chebi:35757		formula	C7H7O4
chebi:60467				D-alanyl-D-serine		C6H12N2O4	IPWKGIFRRBGCJO-QWWZWVQMSA-N	InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m1/s1	176.17050	D-alanyl-D-serine	D-Ala-D-Ser	C[C@@H](N)C(=O)N[C@H](CO)C(O)=O		chebi:46761		beilstein	11298782;	;formula	C6H12N2O4
chebi:133556				Oxo-octadecadienoate(1-)		Oxo-octadecadienoate	0.0		chebi:25626		formula	
chebi:41045		chebi:29511		actinonin		C19H35N3O5	Actinonin	ACTINONIN	385.49842	(2R)-N~4~-hydroxy-N~1~-[(1S)-1-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-2-methylpropyl]-2-pentylbutanediamide		chebi:16670		cas	13434-13-4;	;pdbechem	BB2;	;kegg	C12056;	;knapsack	C00017730;	;formula	C19H35N3O5
chebi:55534				(R)-2-hydroxy-4-methylpentanoic acid		D-2-hydroxy-4-methylvaleric acid	2-hydroxy-4-methyl-D-valeric acid	alpha-Hydroxyisocaproic acid	CC(C)C[C@@H](O)C(O)=O	(2R)-2-hydroxy-4-methylpentanoic acid	D-2-hydroxy-4-methylpentanoic acid	(R)-2-hydroxyisocaproic acid	132.15770	(R)-2-hydroxy-4-methylvaleric acid	InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1	D-2-hydroxyisocaproic acid	C6H12O3	D-leucic acid	(R)-leucic acid	leucic acid	LVRFTAZAXQPQHI-RXMQYKEDSA-N	delta-leucic acid	(R)-2-hydroxy-4-methylpentanoic acid		chebi:17893	chebi:59783		cas	20312-37-2;	;beilstein	1721731;	;kegg	C03264;	;pmid	9766851;	;formula	C6H12O3
chebi:88640				PI(18:2(9Z,12Z)/16:0)		PI(34:2)	[(2R)-2-(hexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(18:2w6/16:0)	835.055	Phosphatidylinositol(34:2)	PIno(18:2/16:0)	PI(18:2w6/16:0)	PIno(18:2n6/16:0)	PIno(34:2)	Phosphatidylinositol(18:2w6/16:0)	1-Linoleoyl-2-palmitoyl-sn-glycero-3-phosphoinositol	C43H79O13P	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O	InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/b13-11-,18-17-/t35-,38?,39-,40?,41?,42?,43-/m1/s1	ZPUUVEHXYAPJAQ-KOHXHNRGSA-N	PI(18:2n6/16:0)	1-(9Z,12Z-Octadecadienoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	PI(18:2/16:0)	Phosphatidylinositol(18:2n6/16:0)	Phosphatidylinositol(18:2/16:0)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09846;	;metacyc	Phosphatidylinositols;	;formula	C43H79O13P;	;pmid	20671299
chebi:4986		chebi:24023	chebi:13635		fatty acid methyl ester		C2H3O2R	a fatty acid methyl ester	COC([*])=O	fatty acid methyl esters	Fatty acid methyl ester	FAME		chebi:35748	chebi:25248		wikipedia	Fatty_acid_methyl_ester;	;kegg	C03395;	;metacyc	Fatty-acid-methyl-esters;	;formula	C2H3O2R
chebi:91053				phosphatidylethanolamine 38:7 zwitterion		761.4996	C43H72NO8P	PE(38:7) zwitterion	PE 38:7 zwitterion	phosphatidylethanolamine(38:7) zwitterion	[C@@H](COC(=O)*)(COP(OCC[NH3+])(=O)[O-])OC(=O)*		chebi:64612		formula	C43H72NO8P
chebi:65078				isopentenyl phosphate(2-)		QMZRXYCCCYYMHF-UHFFFAOYSA-L	3-methylbut-3-en-1-yl phosphate	C5H9O4P	164.09630	isopentenyl phosphate	CC(=C)CCOP([O-])([O-])=O	isopentenyl-P	InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h1,3-4H2,2H3,(H2,6,7,8)/p-2				metacyc	CPD-10818;	;formula	C5H9O4P;	;pmid	10570138
chebi:71488				all-cis-8,11,14,17-icosatetraenoic acid		(Z,Z,Z,Z)-eicosa-8,11,14,17-tetraenoic acid	all-Z-8,11,14,17-icosatetraenoic acid	all-cis-8,11,14,17-eicosatetraenoic acid	(8Z,11Z,14Z,17Z)-eicosa-8,11,14,17-tetraenoic acid	(8Z,11Z,14Z,17Z)-icosatetraenoic acid	(8Z,11Z,14Z,17Z)-eicosatetraenoic acid	(Z,Z,Z,Z)-icosa-8,11,14,17-tetraenoic acid	ETA	InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-	(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoic acid	8Z,11Z,14Z,17Z-eicosatetraenoic acid	omega-3-arachidonic acid	all-Z-8,11,14,17-eicosatetraenoic acid	C20H32O2	304.46690	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC(O)=O	HQPCSDADVLFHHO-LTKCOYKYSA-N		chebi:36033	chebi:25681		hmdb	HMDB02177;	;formula	C20H32O2;	;lipid_maps_instance	LMFA01030818;	;cas	24880-40-8;	;patent	US2009082448	WO2008053340;	;pmid	9668087;	;metacyc	CPD-8121;	;reaxys	7533327
chebi:89621				Indole-3-carboxilic acid-O-sulphate		InChI=1S/C9H7NO5S/c11-9(15-16(12,13)14)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,12,13,14)	(1H-indole-3-carbonyloxy)sulfonic acid	C9H7NO5S	C1=CC=CC=2NC=C(C12)C(OS(=O)(=O)O)=O	241.222	BXPGPYRRSKPDOZ-UHFFFAOYSA-N		chebi:46867		hmdb	HMDB60002;	;pmid	22827565;	;formula	C9H7NO5S
chebi:119774				1-butyl-3-(2-hydroxyethylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile		C16H23N3O	HKUVCNAAVYKKAI-UHFFFAOYSA-N	CCCCC1=C2CCCCC2=C(C(=N1)NCCO)C#N	InChI=1S/C16H23N3O/c1-2-3-8-15-13-7-5-4-6-12(13)14(11-17)16(19-15)18-9-10-20/h20H,2-10H2,1H3,(H,18,19)	273.374				lincs	LSM-31218;	;formula	C16H23N3O
chebi:77932				tetracycline zwitterion		InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1	OFVLGDICTFRJMM-WESIUVDSSA-N	C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O	tetracycline	(1S,4aS,11S,11aS,12aS)-3-carbamoyl-1-(dimethylazaniumyl)-4a,5,7,11-tetrahydroxy-11-methyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate	C22H24N2O8	444.43460				formula	C22H24N2O8
chebi:88083				(3E)-tetradecenoyl-CoA		975.876	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3E)-tetradec-3-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	trans-3-tetradecenoyl-coenzyme A	(3E)-tetradecenoyl-coenzyme A	C35H60N7O17P3S	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C/C=C/CCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	SSOCUKXLUZQJHU-CTFJFIKLSA-N	InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h13-14,22-24,28-30,34,45-46H,4-12,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b14-13+/t24-,28-,29-,30+,34-/m1/s1	trans-3-tetradecenoyl-CoA		chebi:33184	chebi:51006		metacyc	CPD-15567;	;formula	C35H60N7O17P3S
chebi:27439		chebi:1496	chebi:20009		(KDO)-lipid IVA		CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O	GPNCBCJEDRRCDW-ACUQGRCXSA-N	3-Deoxy-D-manno-octulosonyl-2',3',2',3'-tetrakis(beta-hydroxymyristoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1,4'-bisphosphate	KDO-lipid IV(A)	3-Deoxy-D-manno-octulosonyl-lipid IV(A)	1625.88360	InChI=1S/C76H142N2O30P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)77-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(78-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-79/h53-60,65-74,79-85,90-91H,5-52H2,1-4H3,(H,77,86)(H,78,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose	C76H142N2O30P2		chebi:25051		kegg	C06024	G11161;	;formula	C76H142N2O30P2
chebi:98553				N-[(5S,6S,9R)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C25H41N3O5S/c1-18-14-28(15-20-9-7-6-8-10-20)19(2)17-33-23-13-21(26-34(5,30)31)11-12-22(23)25(29)27(3)16-24(18)32-4/h11-13,18-20,24,26H,6-10,14-17H2,1-5H3/t18-,19+,24+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3	495.677	DDFXZAACYDZOLE-XLNZFTOWSA-N	C25H41N3O5S		chebi:24995		lincs	LSM-9932;	;formula	C25H41N3O5S
chebi:74278				(R)-3-hydroxypalmitoyl-CoA(4-)		CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(R)-3-hydroxyhexadecanoyl-coenzyme A(4-)	(R)-3-hydroxypalmitoyl-coenzyme A(4-)	(R)-3-hydroxyhexadecanoyl-CoA(4-)	C37H62N7O18P3S	InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t25-,26-,30-,31-,32+,36-/m1/s1	(3R)-hydroxyhexadecanoyl-CoA	1017.91100	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(R)-3-hydroxypalmitoyl-CoA	DEHLMTDDPWDRDR-ODUGITAYSA-J		chebi:84948	chebi:57319	chebi:65102		metacyc	CPD-14920;	;formula	C37H62N7O18P3S
chebi:31446				Cyclofenil		Cyclofenil	C23H24O4				cas	2624-43-3;	;kegg	D01281;	;formula	C23H24O4
chebi:49124				N-(beta-D-glucosyl)nicotinic acid		C12H16NO7	3-carboxy-1-beta-D-glucopyranosylpyridinium	CRXJVFIHZPTDKA-KAMPLNKDSA-O	InChI=1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/p+1/t7-,8-,9+,10-,11-/m1/s1	286.25798	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C(O)=O	N-Glucosylnicotinate		chebi:7285		beilstein	6742482;	;kegg	C03003;	;formula	C12H16NO7
chebi:75086		chebi:40056		N(4)-acetylcytidine 5'-monophosphate		ZVZPSHDOUJPFEV-PEBGCTIMSA-N	N(4)-acetylcytidine 5'-phosphate	InChI=1S/C11H16N3O9P/c1-5(15)12-7-2-3-14(11(18)13-7)10-9(17)8(16)6(23-10)4-22-24(19,20)21/h2-3,6,8-10,16-17H,4H2,1H3,(H2,19,20,21)(H,12,13,15,18)/t6-,8-,9-,10-/m1/s1	N-acetylcytidine 5'-(dihydrogen phosphate)	C11H16N3O9P	365.23320	CC(=O)Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1		chebi:39457		pdbechem	4AC;	;reaxys	582770;	;formula	C11H16N3O9P	365.23320
chebi:120577				2-naphthalenesulfonic acid [2-[(2-amino-4-oxo-5-thiazolylidene)methyl]phenyl] ester		410.469	WHHBIURMEKIKFL-UHFFFAOYSA-N	C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)OC3=CC=CC=C3C=C4C(=O)N=C(S4)N	InChI=1S/C20H14N2O4S2/c21-20-22-19(23)18(27-20)12-15-7-3-4-8-17(15)26-28(24,25)16-10-9-13-5-1-2-6-14(13)11-16/h1-12H,(H2,21,22,23)	C20H14N2O4S2		chebi:36336		lincs	LSM-32020;	;formula	C20H14N2O4S2
chebi:121734				3-(1H-imidazol-5-yl)-2-propenoic acid methyl ester		C7H8N2O2	ZXKOENSQFURTSZ-UHFFFAOYSA-N	InChI=1S/C7H8N2O2/c1-11-7(10)3-2-6-4-8-5-9-6/h2-5H,1H3,(H,8,9)	152.151	COC(=O)C=CC1=CN=CN1		chebi:38307		lincs	LSM-33177;	;formula	C7H8N2O2
chebi:106663				N-[(4R,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C23H38N4O6S/c1-8-34(30,31)24-18-9-10-20-19(11-18)23(29)26(6)13-21(32-7)16(2)12-27(17(3)15-33-20)22(28)14-25(4)5/h9-11,16-17,21,24H,8,12-15H2,1-7H3/t16-,17-,21+/m1/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)CN(C)C)C	C23H38N4O6S	498.638	DYVIHJNOYXUPHK-LZJOCLMNSA-N		chebi:24995		lincs	LSM-18021;	;formula	C23H38N4O6S
chebi:111623				1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	C26H33F3N4O6S	InChI=1S/C26H33F3N4O6S/c1-16-13-33(17(2)15-34)24(35)12-18-11-21(31-40(4,37)38)9-10-22(18)39-23(16)14-32(3)25(36)30-20-7-5-19(6-8-20)26(27,28)29/h5-11,16-17,23,31,34H,12-15H2,1-4H3,(H,30,36)/t16-,17+,23-/m0/s1	586.626	ULBVSTNRUTTXDI-MFEFFIJZSA-N		chebi:35358		lincs	LSM-23037;	;formula	C26H33F3N4O6S
chebi:88191				Sirius red 4B		UFUQRRYHIHJMPB-DUCFOALUSA-L	Disodium 7-benzamido-4-hydroxy-3-((4-((4-sulphonatophenyl)azo)phenyl)azo)naphthalene-2-sulphonate	C.I. Direct Red 81 disodium salt	C.I. Direct Red 81	Solaminrot 4B	C12=CC=C(C=C1C=C(C(=C2O)/N=N/C=3C=CC(=CC3)/N=N/C=4C=CC(=CC4)S([O-])(=O)=O)S([O-])(=O)=O)NC(C=5C=CC=CC5)=O.[Na+].[Na+]	C29H19N5Na2O8S2	C.I. 28160	InChI=1S/C29H21N5O8S2.2Na/c35-28-25-15-12-23(30-29(36)18-4-2-1-3-5-18)16-19(25)17-26(44(40,41)42)27(28)34-33-21-8-6-20(7-9-21)31-32-22-10-13-24(14-11-22)43(37,38)39;;/h1-17,35H,(H,30,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/b32-31+,34-33+;;	Direct red 81	Chlorantine fast red 5B	675.603	disodium 7-benzamido-4-hydroxy-3-({4-[(4-sulfonatophenyl)diazenyl]phenyl}diazenyl)naphthalene-2-sulfonate				cas	2610-11-9;	;pmid	25649265	24734585	26417357	20060376	22585524	24809499	26074308;	;formula	C29H19N5Na2O8S2;	;reaxys	3894142
chebi:17535		chebi:21232	chebi:6181		L-arabinopyranose		O[C@H]1COC(O)[C@H](O)[C@H]1O	InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1	L-arabinopyranose	L-Arabinose	SRBFZHDQGSBBOR-HWQSCIPKSA-N	150.12990	L-Arabinopyranose	L-arabinose	C5H10O5		chebi:30849		cas	87-72-9;	;kegg	C00259;	;formula	C5H10O5;	;gmelin	82843;	;beilstein	1680037;	;pmid	19913595	17336832;	;reaxys	1680037
chebi:102453				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		QXYUWGLBJNPRKS-ZRGWGRIASA-N	InChI=1S/C21H31N5O5S/c1-14-9-22-15(2)12-31-18-8-16(24-32(28,29)20-11-25(3)13-23-20)6-7-17(18)21(27)26(4)10-19(14)30-5/h6-8,11,13-15,19,22,24H,9-10,12H2,1-5H3/t14-,15+,19-/m1/s1	C21H31N5O5S	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C	465.568		chebi:24995		lincs	LSM-13804;	;formula	C21H31N5O5S
chebi:107102				3-[3-(butylthio)-4-methyl-1H-1,2,4-triazol-5-ylidene]indole		InChI=1S/C15H18N4S/c1-3-4-9-20-15-18-17-14(19(15)2)12-10-16-13-8-6-5-7-11(12)13/h5-8,10,17H,3-4,9H2,1-2H3	286.397	CCCCSC1=NNC(=C2C=NC3=CC=CC=C32)N1C	SNKTUXYILLIUMK-UHFFFAOYSA-N	C15H18N4S				lincs	LSM-18456;	;formula	C15H18N4S
chebi:37519				cyclohepta-1,3,5-triene		C1C=CC=CC=C1	Tropyliden	Cycloheptatrien	CHVJITGCYZJHLR-UHFFFAOYSA-N	C7H8	InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2	cycloheptatriene	1,3,5-cycloheptatriene	tropilidine	92.13842	cyclohepta-1,3,5-triene	1H-[7]annulene	tropilidene	Zykloheptatrien		chebi:51732		wikipedia	Cycloheptatriene;	;beilstein	506066;	;gmelin	1943;	;formula	C7H8;	;cas	544-25-2;	;patent	WO2011123198;	;pmid	24011338	23764564;	;reaxys	506066
chebi:118544				N-[2-[(2S,5S,6S)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-oxanecarboxamide		FADSLUGYRKRULA-YESZJQIVSA-N	C20H32N4O6	CC1=C(C(=NO1)C)NC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)C3CCOCC3	424.492	InChI=1S/C20H32N4O6/c1-12-18(13(2)30-24-12)23-20(27)22-16-4-3-15(29-17(16)11-25)5-8-21-19(26)14-6-9-28-10-7-14/h14-17,25H,3-11H2,1-2H3,(H,21,26)(H2,22,23,27)/t15-,16-,17+/m0/s1				lincs	LSM-29993;	;formula	C20H32N4O6
chebi:62023				3-(progesterone-7alpha-yl)thiopropionic acid		[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)SCCC(O)=O	BOJZZBMFGDYFER-WTBIUSKOSA-N	InChI=1S/C24H34O4S/c1-14(25)17-4-5-18-22-19(7-10-24(17,18)3)23(2)9-6-16(26)12-15(23)13-20(22)29-11-8-21(27)28/h12,17-20,22H,4-11,13H2,1-3H3,(H,27,28)/t17-,18+,19+,20-,22+,23+,24-/m1/s1	7alpha-CET-P4	3-(pregn-4-ene-3,20-dione-7alpha-yl)thiopropanoic acid	3-{[(7alpha)-3,20-dioxopregn-4-en-7-yl]sulfanyl}propanoic acid	7-(Carboxyethylthio)progesterone	P4-7alpha-CET	7alpha-(carboxyethylthio)-P4	7alpha-(carboxyethylthio)progesterone	C24H34O4S	418.58900		chebi:25384	chebi:36885	chebi:62027	chebi:47909		cas	40845-01-0;	;pmid	4675794	18791859	11996928;	;formula	C24H34O4S;	;reaxys	7357523
chebi:28520		chebi:49904	chebi:19330	chebi:896		2,4,5-trichlorophenol		C6H3Cl3O	Oc1cc(Cl)c(Cl)cc1Cl	2,4,5-trichlorophenol	197.44552	InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H	2,4,5-TCP	2,4,5-Trichlorophenol	LHJGJYXLEPZJPM-UHFFFAOYSA-N		chebi:27102		cas	95-95-4;	;pdbechem	TC7;	;kegg	C07101;	;gmelin	102425;	;formula	C6H3Cl3O;	;um-bbd_compid	c0362;	;beilstein	607569;	;reaxys	607569;	;pmid	24078273	24410196	24361703
chebi:15590		chebi:889	chebi:19323	chebi:11430		2,3-dimethylmalic acid		162.14060	2,3-Dimethylmalate	CC(C(O)=O)C(C)(O)C(O)=O	WTIIULQJLZEHGZ-UHFFFAOYSA-N	2,3-dimethylmalic acid	2-hydroxy-2,3-dimethylbutanedioic acid	C6H10O5	InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)		chebi:50263		kegg	C02624;	;formula	C6H10O5
chebi:89957				PC(P-18:1(11Z)/14:0)		716.025	PC aa C32:1	1-(1-Enyl-vaccenoyl)-2-myristoyl-sn-glycero-3-phosphocholine	GPCho(18:1n7/14:0)	PC(18:1w7/14:0)	C40H78NO7P	Phosphatidylcholine(32:1)	GPCho(18:1w7/14:0)	Lecithin	PC(18:1n7/14:0)	C([C@@](CO/C=C\\CCCCCCCC/C=C\\CCCCCC)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(32:1)	PC(18:1/14:0)	Phosphatidylcholine(18:1/14:0)	Phosphatidylcholine(18:1w7/14:0)	PC(32:1)	trimethyl(2-{[(2R)-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)azanium	GPCho(18:1/14:0)	AUJFUAPYFYTPDF-BCVQPGMVSA-N	Phosphatidylcholine(18:1n7/14:0)	InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h16,18,32,35,39H,6-15,17,19-31,33-34,36-38H2,1-5H3/b18-16-,35-32-/t39-/m1/s1		chebi:36313		hmdb	HMDB11269;	;pmid	24023812;	;formula	C40H78NO7P
chebi:90779				S-substitued glutathione(1-)		C10H15N3O6SR	305.309	[O-]C([C@H](CCC(N[C@H](C(NCC([O-])=O)=O)CS*)=O)[NH3+])=O	R-S-glutathione				formula	C10H15N3O6SR
chebi:36534				2,6,10-trimethyldodeca-2,6,10-triene		206.36694	2,6,10-trimethyldodeca-2,6,10-triene	[H]C(C)=C(C)CCC([H])=C(C)CCC=C(C)C	JXBSHSBNOVLGHF-UHFFFAOYSA-N	InChI=1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3	C15H26				formula	C15H26
chebi:116977				N-(1,2,4-triazol-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide		InChI=1S/C12H14N4OS/c17-12(15-16-7-13-14-8-16)11-6-9-4-2-1-3-5-10(9)18-11/h6-8H,1-5H2,(H,15,17)	262.332	CXWWUJNVIVTUIE-UHFFFAOYSA-N	C1CCC2=C(CC1)SC(=C2)C(=O)NN3C=NN=C3	C12H14N4OS				lincs	LSM-28425;	;formula	C12H14N4OS
chebi:133722				gamma-Glu-Tyr(1-)		L-gamma-Glu-L-Tyr	gamma-glutamyltyrosinate	L-gamma-glutamyl-L-tyrosinate	C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CC=1C=CC(=CC1)O)[O-]	(2S)-2-azaniumyl-5-{[(1S)-1-carboxylato-2-(4-hydroxyphenyl)ethyl]amino}-5-oxopentanoate	309.295	VVLXCWVSSLFQDS-QWRGUYRKSA-M	C14H17N2O6	InChI=1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)/p-1/t10-,11-/m0/s1				formula	C14H17N2O6
chebi:106797				1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		PSEUFYCSFOBFBF-CPVANYHMSA-N	C31H46N4O6	570.721	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C	InChI=1S/C31H46N4O6/c1-21-18-35(22(2)20-36)30(37)27-17-25(33-31(38)32-24-10-13-26(39-6)14-11-24)12-15-28(27)41-23(3)9-7-8-16-40-29(21)19-34(4)5/h10-15,17,21-23,29,36H,7-9,16,18-20H2,1-6H3,(H2,32,33,38)/t21-,22+,23-,29-/m1/s1		chebi:24995		lincs	LSM-18152;	;formula	C31H46N4O6
chebi:129011				1-cyclopentyl-3-[[(2S,3S,4S)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]urea		C1CCC(C1)NC(=O)NC[C@@H]2[C@@H]([C@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4	InChI=1S/C21H29N3O3/c25-13-18-19(14-6-2-1-3-7-14)17(24(18)20(26)15-10-11-15)12-22-21(27)23-16-8-4-5-9-16/h1-3,6-7,15-19,25H,4-5,8-13H2,(H2,22,23,27)/t17-,18-,19+/m1/s1	371.474	C21H29N3O3	MIGUDSVICNUUNS-QRVBRYPASA-N				lincs	LSM-40563;	;formula	C21H29N3O3
chebi:109992				1-[[(4S,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-cyclopentyl-1-methylurea		InChI=1S/C21H32BrN3O5S/c1-14-11-25(15(2)13-26)31(28,29)20-9-8-16(22)10-18(20)30-19(14)12-24(3)21(27)23-17-6-4-5-7-17/h8-10,14-15,17,19,26H,4-7,11-13H2,1-3H3,(H,23,27)/t14-,15+,19+/m0/s1	SZIKTFJCEPOTBZ-QMTMVMCOSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)NC3CCCC3)[C@H](C)CO	518.466	C21H32BrN3O5S		chebi:35618		lincs	LSM-21419;	;formula	C21H32BrN3O5S
chebi:35100				trans,trans-1,4-Diphenyl-1,3-butadiene		206.283	c1ccc(cc1)\\C=C\\C=C\\c1ccccc1	JFLKFZNIIQFQBS-FNCQTZNRSA-N	InChI=1S/C16H14/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-14H/b13-7+,14-8+	trans,trans-1,4-Diphenyl-1,3-butadiene	C16H14				kegg	C14761;	;formula	C16H14
chebi:110621				N-[(4S,7S,8R)-5-[(4-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		LJEPJNUBINCHMU-RPPIVITFSA-N	471.565	InChI=1S/C26H34FN3O4/c1-17-13-30(14-20-6-8-21(27)9-7-20)18(2)16-34-24-11-10-22(28-19(3)31)12-23(24)26(32)29(4)15-25(17)33-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)/t17-,18-,25-/m0/s1	C26H34FN3O4	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)F		chebi:24995		lincs	LSM-22066;	;formula	C26H34FN3O4
chebi:4830				Eriocarpin		C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H](C[C@@H]5O[C@]55[C@@H]4[C@H](O)C(=O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1	Eriocarpin	FKJNCBGJYUAKQQ-MBVMSADQSA-N	InChI=1S/C29H38O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-19,21-22,24,30,32,34-35H,4-6,8-11H2,1-3H3/t12-,14-,15-,16-,17-,18-,19+,21+,22-,24+,25+,26+,27-,28+,29+/m1/s1	C29H38O11	562.607		chebi:38092		cas	66419-09-8;	;kegg	C08865;	;knapsack	C00003621;	;formula	C29H38O11
chebi:112197				N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide		CC1=C(C(N2C(=N1)N=C(N2)CCCO)C3=CC(=C(C(=C3)OC)OC)OC)C(=O)NC4=CC=C(C=C4)F	497.520	InChI=1S/C25H28FN5O5/c1-14-21(24(33)28-17-9-7-16(26)8-10-17)22(31-25(27-14)29-20(30-31)6-5-11-32)15-12-18(34-2)23(36-4)19(13-15)35-3/h7-10,12-13,22,32H,5-6,11H2,1-4H3,(H,28,33)(H,27,29,30)	C25H28FN5O5	XEHOXCRHZVFGAN-UHFFFAOYSA-N				lincs	LSM-23609;	;formula	C25H28FN5O5
chebi:87793				(14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA(4-)		1216.260	32:5(n-6)-CoA(4-)	TVWZLJJJUVOFOH-QUHUYQPJSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(14Z,17Z,20Z,23Z,26Z)-dotriaconta-14,17,20,23,26-pentaenoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA	32:5n-6-CoA(4-)	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	C53H84N7O17P3S	InChI=1S/C53H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h8-9,11-12,14-15,17-18,20-21,40-42,46-48,52,63-64H,4-7,10,13,16,19,22-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t42-,46-,47-,48+,52-/m1/s1	C32:5(omega-6)-CoA(4-)		chebi:77330		formula	C53H84N7O17P3S
chebi:118914				N-[(2R,3R,6R)-6-[2-[4-(2-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridin-4-ylacetamide		WUPYLLMMUFNJPD-ZNLUXHQJSA-N	C23H26FN5O3	439.484	C1C[C@H]([C@@H](O[C@H]1CCN2C=C(N=N2)C3=CC=CC=C3F)CO)NC(=O)CC4=CC=NC=C4	InChI=1S/C23H26FN5O3/c24-19-4-2-1-3-18(19)21-14-29(28-27-21)12-9-17-5-6-20(22(15-30)32-17)26-23(31)13-16-7-10-25-11-8-16/h1-4,7-8,10-11,14,17,20,22,30H,5-6,9,12-13,15H2,(H,26,31)/t17-,20-,22+/m1/s1				lincs	LSM-30363;	;formula	C23H26FN5O3
chebi:71269				alpha-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		alpha-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O	LJYGCZXFBOCZHA-NZDIRZDWSA-N	GlcNAcalpha1-3Galbeta1-4GlcNAcbeta	InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)18(10(5-27)36-20(11)35)39-22-17(34)19(14(31)9(4-26)38-22)40-21-12(24-7(2)29)15(32)13(30)8(3-25)37-21/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19+,20-,21-,22+/m1/s1	586.54090	N-acetyl-alpha-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	C22H38N2O16	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	GlcNAca1-3Galb1-4GlcNAcb				pmid	19443021	25568069;	;formula	C22H38N2O16
chebi:77112				beta-D-Tyvp2Me-(1->3)-beta-D-GalpNAc-OMe		CO[C@H]1C[C@H](O)[C@@H](C)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC)[C@@H]1NC(C)=O	methyl 2-(acetylamino)-2-deoxy-3-O-(3,6-dideoxy-2-O-methyl-beta-D-arabino-hexopyranosyl)-beta-D-galactopyranoside [Click on the icon to display the ASCII name]	methyl 2-acetamido-2-deoxy-3-O-(3,6-dideoxy-2-O-methyl-beta-D-arabino-hexopyranosyl)-beta-D-galactopyranoside	beta-D-Tyv2Me-(1->3)-beta-D-GalNAc-OMe	C16H29NO9	BEQCNDVZUVUOCA-YQBPEWJISA-N	InChI=1S/C16H29NO9/c1-7-9(20)5-10(22-3)15(24-7)26-14-12(17-8(2)19)16(23-4)25-11(6-18)13(14)21/h7,9-16,18,20-21H,5-6H2,1-4H3,(H,17,19)/t7-,9+,10+,11-,12-,13+,14-,15+,16-/m1/s1	methyl 2-O-methyl-beta-D-tyvelosyl-(1->3)-N-acetyl-beta-D-galactosaminide	379.40280	methyl 3,6-dideoxy-2-O-methyl-beta-D-arabino-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranoside				reaxys	9436417;	;formula	C16H29NO9;	;pmid	24239604
chebi:132161				5',6'-diamino-1,3'-bis(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4',5'-dihydro[4,4'-bipyrimidine]-2,2'(1H,3'H)-dione		InChI=1S/C18H28N6O14P2/c19-14-15(24(18(28)22-16(14)20)13-4-9(26)11(38-13)6-36-40(32,33)34)7-1-2-23(17(27)21-7)12-3-8(25)10(37-12)5-35-39(29,30)31/h1-2,8-15,25-26H,3-6,19H2,(H2,20,22,28)(H2,29,30,31)(H2,32,33,34)/t8-,9-,10+,11+,12+,13+,14?,15?/m0/s1	UQRJGKPOQQRGNT-ULMBHDATSA-N	614.395	5',6'-diamino-1,3'-bis(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4',5'-dihydro[4,4'-bipyrimidine]-2,2'(1H,3'H)-dione	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)C3N([C@@H]4O[C@@H]([C@H](C4)O)COP(O)(=O)O)C(N=C(C3N)N)=O)COP(O)(=O)O)O	C18H28N6O14P2	dCMP64dCMP				pmid	22817898;	;formula	C18H28N6O14P2
chebi:84913				3-amino-N-(trans-3-carbamoyloxirane-2-carbonyl)-L-alanine zwitterion		NEROFFUGAIRXGM-PZGQECOJSA-N	(2S)-3-azaniumyl-2-{[(2R*,3R*)-3-carbamoyloxirane-2-carbonyl]amino}propanoate	3-[[[(2R,3R)-3-carboxyoxiran-2-yl]carbonyl]amino]-L-alanine	C7H11N3O5	217.17930	InChI=1S/C7H11N3O5/c8-1-2(7(13)14)10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)/t2-,3+,4+/m0/s1	NC(=O)[C@@H]1O[C@H]1C(=O)N[C@@H](C[NH3+])C([O-])=O				pmid	19807062;	;formula	C7H11N3O5;	;metacyc	CPD-17545
chebi:67791				Blumeaene E2		C20H30O6	366.44860	CC(C)[C@@H]1C[C@H](OC(=O)[C@]2(C)O[C@@H]2C)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O	InChI=1S/C20H30O6/c1-10(2)13-9-14(25-17(22)18(5)12(4)26-18)19(6,23)20(24)8-7-11(3)15(20)16(13)21/h10,12-14,23-24H,7-9H2,1-6H3/t12-,13+,14+,18-,19-,20+/m1/s1	IKMKRVIHSCZYGK-SKUUSRGCSA-N				pmid	21319848;	;formula	C20H30O6
chebi:81704				DHK-OH		Hydroxylated dihydrokalafungin	InChI=1S/C16H16O7/c1-6-12-8(4-7(23-6)5-11(19)20)15(21)13-9(17)2-3-10(18)14(13)16(12)22/h2-3,6-7,17-18,21-22H,4-5H2,1H3,(H,19,20)/t6-,7+/m1/s1	YVNZMUZXESMJTM-RQJHMYQMSA-N	C16H16O7	C[C@H]1O[C@H](CC(O)=O)Cc2c(O)c3c(O)ccc(O)c3c(O)c12	320.29400				kegg	C18358;	;formula	C16H16O7
chebi:106301				(2S)-2-[(4S,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C27H34N2O7S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	RYIFWOIJOZENBD-CUVVAGTFSA-N	530.635	InChI=1S/C27H34N2O7S/c1-19-14-29(20(2)17-30)37(31,32)27-10-8-21(6-5-11-33-4)12-25(27)36-26(19)16-28(3)15-22-7-9-23-24(13-22)35-18-34-23/h7-10,12-13,19-20,26,30H,11,14-18H2,1-4H3/t19-,20-,26+/m0/s1				lincs	LSM-17662;	;formula	C27H34N2O7S
chebi:104456				1-[(4R,7R,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4	InChI=1S/C28H35FN4O5/c1-17-14-33(26(34)19-8-9-19)18(2)16-38-24-11-10-22(13-23(24)27(35)32(3)15-25(17)37-4)31-28(36)30-21-7-5-6-20(29)12-21/h5-7,10-13,17-19,25H,8-9,14-16H2,1-4H3,(H2,30,31,36)/t17-,18-,25+/m1/s1	526.601	C28H35FN4O5	UCDDDGMWGBQWAH-GAKIBJFNSA-N		chebi:24995		lincs	LSM-15820;	;formula	C28H35FN4O5
chebi:80001				GW 0791		378.50390	C25H30O3	InChI=1S/C25H30O3/c1-24(2)12-13-25(3,4)21-14-16(8-10-20(21)24)18-6-5-7-22-19(18)15-17(28-22)9-11-23(26)27/h8-11,14-15,18H,5-7,12-13H2,1-4H3,(H,26,27)/b11-9+	WRWCAQNPEXYGJK-PKNBQFBNSA-N	CC1(C)CCC(C)(C)c2cc(ccc12)C1CCCc2oc(cc12)\\C=C\\C(O)=O		chebi:48847		cas	503620-39-1;	;kegg	C15644;	;formula	C25H30O3
chebi:70644				Pseudocolumbamine		338.37710	InChI=1S/C20H19NO4/c1-23-18-7-12-4-5-21-11-14-9-20(25-3)19(24-2)8-13(14)6-16(21)15(12)10-17(18)22/h6-11H,4-5H2,1-3H3/p+1	3,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol	C20H20NO4	COc1cc2CC[n+]3cc4cc(OC)c(OC)cc4cc3-c2cc1O	VYHHIAOOSMWHKX-UHFFFAOYSA-O				formula	C20H20NO4
chebi:2790		chebi:40708		apramycin		Apramycin	(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)octahydropyrano[3,2-b]pyran-2-yl 4-amino-4-deoxy-alpha-D-glucopyranoside	apramycin	APRAMYCIN	4-O-((8R)-2-amino-8-O-(4-amino-4-deoxy-alpha-D-glucopyranosyl)-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octodialdo-1,5:8,4-dipyranos-1-yl)-2-deoxy-D-streptamine	XZNUGFQTQHRASN-XQENGBIVSA-N	C21H41N5O11	[H][C@]12C[C@@H](N)[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)O[C@]1([H])[C@H](O)[C@H](NC)[C@@H](O[C@H]1O[C@H](CO)[C@@H](N)[C@H](O)[C@H]1O)O2	539.57710	apramycine	nebramycin factor 2	InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1	nebramycin II	apramycinum	apramicina	4-O-(3alpha-amino-6alpha-((4-amino-4-deoxy-alpha-D-glucopyranosyl)oxy)-2,3,4,5abeta,6,7,8,8aalpha-octahydro-8beta-hydroxy-7beta-(methylamino)pyrano(3,2-b)pyran-2alpha-yl)-2-deoxy-D-streptamine				pdbechem	AM2;	;kegg	C01555	D02322;	;formula	C21H41N5O11	539.57710;	;drugbank	DB04626;	;cas	37321-09-8;	;patent	US3691279;	;pmid	1249675	340441	690031	932851;	;reaxys	4610404
chebi:37692				alpha-D-gulose		WQZGKKKJIJFFOK-RXRWUWDJSA-N	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1	OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O	180.15588	C6H12O6	alpha-D-gulopyranose		chebi:4191		beilstein	1281612;	;formula	C6H12O6
chebi:15517		chebi:13926	chebi:3235	chebi:22953	chebi:22973		butyryl-CoA		butanoyl-CoA	S-butyryl-coenzyme A	4:0-CoA	S-Butyryl-coenzym-A	837.62524	S-butyryl-CoA	Butyryl-CoA	Butanoyl-CoA	CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	S-butanoyl-CoA	InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1	butanoyl-coenzyme A	Coenzyme A, S-butanoate	C4:0-CoA	S-butanoyl-coenzyme A	Butyryl-coa	C25H42N7O17P3S	CRFNGMNYKDXRTN-CITAKDKDSA-N	3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(butanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)	Butyryl-coenzyme A		chebi:22954		um-bbd_compid	c0023;	;pdbechem	BCO;	;kegg	C00136;	;hmdb	HMDB01088;	;formula	C25H42N7O17P3S;	;cas	2140-48-9;	;pmid	8099072	6386797	14570270	10517585	15222752	3117785	1269146;	;reaxys	78263
chebi:88798				DG(14:0/20:0/0:0)		Diacylglycerol	1-Myristoyl-2-arachidonyl-sn-glycerol	Diacylglycerol(34:0)	DAG(14:0/20:0)	Diglyceride	DG(14:0/20:0)	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])O	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl icosanoate	Diacylglycerol(14:0/20:0)	DAG(34:0)	C37H72O5	WHDVKISBZHRCLW-DHUJRADRSA-N	InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3/t35-/m0/s1	596.966	DG(34:0)		chebi:18035		hmdb	HMDB07020;	;pmid	20671299;	;formula	C37H72O5
chebi:101441				LSM-12804		YMDLGNDEUAJUCM-SMMRIJLZSA-N	C21H24N2O4	InChI=1S/C21H24N2O4/c1-27-21(26)19-15(13-24)17-12-23-16(8-5-9-18(23)25)20(19)22(17)11-10-14-6-3-2-4-7-14/h2-9,15,17,19-20,24H,10-13H2,1H3/t15-,17-,19+,20+/m0/s1	COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=O)C=CC=C3[C@H]1N2CCC4=CC=CC=C4)CO	368.427		chebi:32877		lincs	LSM-12804;	;formula	C21H24N2O4
chebi:122770				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C27H43N3O5/c1-6-7-26(31)28-22-8-9-23-24(14-22)35-18-20(3)30(16-21-10-12-34-13-11-21)15-19(2)25(33-5)17-29(4)27(23)32/h8-9,14,19-21,25H,6-7,10-13,15-18H2,1-5H3,(H,28,31)/t19-,20+,25-/m1/s1	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3CCOCC3)C)OC)C	NJXMLEPFNXRBQS-OHUGHZGNSA-N	C27H43N3O5	489.648		chebi:24995		lincs	LSM-34213;	;formula	C27H43N3O5
chebi:123892				N-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-1-methyl-4-imidazolesulfonamide		505.632	C24H35N5O5S	KTPUHGRRTQXBGV-HYFFOGBASA-N	InChI=1S/C24H35N5O5S/c1-16-10-29(17(2)14-30)24(31)20-9-19(26-35(32,33)23-13-28(4)15-25-23)7-8-21(20)34-22(16)12-27(3)11-18-5-6-18/h7-9,13,15-18,22,26,30H,5-6,10-12,14H2,1-4H3/t16-,17+,22-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO		chebi:35358		lincs	LSM-35334;	;formula	C24H35N5O5S
chebi:33007				chromium(6+)		51.99610	Cr	chromium(6+) ion	chromium(VI) cation	JOPOVCBBYLSVDA-UHFFFAOYSA-N	Chromium hexavalent ion	InChI=1S/Cr/q+6	[Cr+6]	chromium(VI)	chromium hexavalent ion	Chromium ion (6+)	Cr(6+)	chromium(6+)		chebi:33516		cas	18540-29-9;	;kegg	C19161;	;gmelin	54876;	;formula	Cr
chebi:125944				(1S,5R)-N-cyclopentyl-7-[4-(3-pyridinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide		C22H26N4O	InChI=1S/C22H26N4O/c27-22(25-18-5-1-2-6-18)26-19-13-24-14-20(26)21(19)16-9-7-15(8-10-16)17-4-3-11-23-12-17/h3-4,7-12,18-21,24H,1-2,5-6,13-14H2,(H,25,27)/t19-,20+,21?	C1CCC(C1)NC(=O)N2[C@@H]3CNC[C@H]2C3C4=CC=C(C=C4)C5=CN=CC=C5	362.469	NLCKAQRYGVHNGD-WCRBZPEASA-N				lincs	LSM-37511;	;formula	C22H26N4O
chebi:81932				Methacrifos		240.21400	C7H13O5PS	NTAHCMPOMKHKEU-AATRIKPKSA-N	COC(=O)C(\\C)=C\\OP(=S)(OC)OC	InChI=1S/C7H13O5PS/c1-6(7(8)9-2)5-12-13(14,10-3)11-4/h5H,1-4H3/b6-5+				cas	62610-77-9;	;kegg	C18745;	;formula	C7H13O5PS
chebi:67637				(+)-(7R,7'R,7''R,7'''R,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''',5,5'-hexamethoxy-7,9':7',9-diepoxy-4,8'':4',8'''-bisoxy-8,8'-dineolignan-7'',7''',9'',9'''-tetraol		C42H50O16	(1R,2SS)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1R,2S)-1,3-dihydroxy-1-(3-hydroxy-2-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol	810.83680	COc1cc(ccc1O)[C@@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@H](O)c2cccc(O)c2OC)c(OC)c1	InChI=1S/C42H50O16/c1-49-29-12-21(10-11-27(29)45)36(47)34(17-43)57-41-30(50-2)13-22(14-31(41)51-3)38-25-19-56-39(26(25)20-55-38)23-15-32(52-4)42(33(16-23)53-5)58-35(18-44)37(48)24-8-7-9-28(46)40(24)54-6/h7-16,25-26,34-39,43-48H,17-20H2,1-6H3/t25-,26-,34+,35+,36-,37-,38+,39+/m1/s1	NQKMDFWGODIBLN-HMGMMLPRSA-N		chebi:51681		pmid	21469695;	;formula	C42H50O16
chebi:130035				(6S,7S,8S)-4-(2-cyclopropyl-1-oxoethyl)-7-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		KVYFFHXHDYUNDP-PLXFJCCSSA-N	C26H25FN2O3	InChI=1S/C26H25FN2O3/c27-21-3-1-2-18(12-21)5-4-17-8-10-20(11-9-17)26-22-14-28(24(31)13-19-6-7-19)15-25(32)29(22)23(26)16-30/h1-3,8-12,19,22-23,26,30H,6-7,13-16H2/t22-,23-,26+/m1/s1	432.488	C1CC1CC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F				lincs	LSM-41586;	;formula	C26H25FN2O3
chebi:72653				19(20)-EpDPE		344.48770	OSXOPUBJJDUAOJ-MBYQGORISA-N	(4Z,7Z,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoic acid	InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14-	19(20)-epoxy-4Z,7Z,10Z,13Z,16Z-docosapentaenoic acid	C22H32O3	19,20-EDP	CCC1OC1C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(O)=O	19,20-epoxydocosapentaenoic acid		chebi:72654		hmdb	HMDB13620;	;reaxys	20599773;	;formula	C22H32O3;	;lipid_maps_instance	LMFA04000038
chebi:86539				2,6-dimethoxyphenol acetate		196.19990	acetic acid 2,6-dimethoxy-phenyl ester	2,6-dimethoxyphenyl acetate	COc1cccc(OC)c1OC(C)=O	InChI=1S/C10H12O4/c1-7(11)14-10-8(12-2)5-4-6-9(10)13-3/h4-6H,1-3H3	2-acetoxy-1,3-dimethoxy-benzene	C10H12O4	CIIHIFFNYMLOAV-UHFFFAOYSA-N		chebi:47622	chebi:51681		reaxys	2109519;	;formula	C10H12O4
chebi:59710				(S)-cycrimine hydrochloride		(1S)-alpha-cyclopentyl-alpha-phenyl-1-piperidinepropanol hydrochloride	InChI=1S/C19H29NO.ClH/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H/t19-;/m1./s1	(S)-cycrimine HCl	323.90100	WBCWFMFZMRFRLT-FSRHSHDFSA-N	C19H30ClNO	Cl.O[C@@](CCN1CCCCC1)(C1CCCC1)c1ccccc1	(1S)-1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochloride		chebi:59693		drugbank	DB00942;	;formula	C19H30ClNO
chebi:64883				diacetylchitobiose-6'-phosphate(2-)		2-acetamido-4-O-(2-acetamido-2-deoxy-6-O-phosphonato-beta-D-glucopyranosyl)-2-deoxy-D-glucopyranose	502.36430	C16H27N2O14P	diacetylchitobiose-6-phosphate	2-acetamido-2-deoxy-6-O-phosphonato-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	diacetylchitobiose-6'-phosphate	KYKNQNQCPWDNAK-CBTAGEKQSA-L	InChI=1S/C16H29N2O14P/c1-5(20)17-9-13(24)14(7(3-19)30-15(9)25)32-16-10(18-6(2)21)12(23)11(22)8(31-16)4-29-33(26,27)28/h7-16,19,22-25H,3-4H2,1-2H3,(H,17,20)(H,18,21)(H2,26,27,28)/p-2/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1	N,N'-diacetylchitobiose-6-phosphate	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O				metacyc	DIACETYLCHITOBIOSE-6-PHOSPHATE;	;formula	C16H27N2O14P
chebi:66336				xenovulene A		WDFUVZRTUNQXHC-KVPIFFDFSA-N	(2aR,5aR,11E,14aS,14bS,14cS)-4-hydroxy-5a,9,9,12-tetramethyl-2a,5a,6,9,10,13,14,14a,14b,14c-decahydro-1,5-dioxacyclopenta[cd]cycloundeca[f]inden-3(2)-one	InChI=1S/C22H30O4/c1-13-6-7-15-19-16-14(12-25-19)17(23)18(24)20(16)26-22(15,4)10-5-9-21(2,3)11-8-13/h5,8-9,14-16,19,24H,6-7,10-12H2,1-4H3/b9-5+,13-8+/t14-,15-,16-,19-,22+/m0/s1	C22H30O4	358.47120	[H][C@@]12CO[C@@]3([H])[C@]4([H])CC\\C(C)=C\\CC(C)(C)\\C=C\\C[C@@]4(C)OC(=C(O)C1=O)[C@@]23[H]		chebi:37407	chebi:51689		reaxys	7310576;	;formula	C22H30O4;	;pmid	9262310	7649852
chebi:124354				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		InChI=1S/C31H43N3O4/c1-22-18-34(23(2)21-35)31(37)27-17-26(32-30(36)16-24-10-6-4-7-11-24)14-15-28(27)38-29(22)20-33(3)19-25-12-8-5-9-13-25/h4,6-7,10-11,14-15,17,22-23,25,29,35H,5,8-9,12-13,16,18-21H2,1-3H3,(H,32,36)/t22-,23-,29-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	C31H43N3O4	521.692	WNQBBBBVHQGMNA-VDWGHMIBSA-N		chebi:22160		lincs	LSM-35796;	;formula	C31H43N3O4
chebi:84530				6-methoxy-3-methyl-2-all-trans-heptaprenylhydroquinone		6-methoxy-3-methyl-2-heptaprenyl-1,4-benzoquinol	2-methoxy-3-methyl-6-all-trans-heptaprenylhydroquinone	630.98230	3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-5-methoxy-2-methylbenzene-1,4-diol	6-methoxy-3-methyl-2-all-trans-heptaprenyl-1,4-benzoquinol	ROHKDMWQXDHLDY-HOHOQCMASA-N	C43H66O3	InChI=1S/C43H66O3/c1-32(2)17-11-18-33(3)19-12-20-34(4)21-13-22-35(5)23-14-24-36(6)25-15-26-37(7)27-16-28-38(8)29-30-40-39(9)41(44)31-42(46-10)43(40)45/h17,19,21,23,25,27,29,31,44-45H,11-16,18,20,22,24,26,28,30H2,1-10H3/b33-19+,34-21+,35-23+,36-25+,37-27+,38-29+	COc1cc(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O	2-methoxy-3-methyl-6-all-trans-heptaprenyl-1,4-benzoquinol		chebi:84167		metacyc	CPD-9859;	;formula	C43H66O3
chebi:15721		chebi:15073	chebi:26621	chebi:4244	chebi:15074	chebi:9083		sedoheptulose 7-phosphate		D-altro-Heptulose 7-phosphate	290.16180	D-altro-hept-2-ulose 7-phosphate	D-Sedoheptulose 7-phosphate	JDTUMPKOJBQPKX-GBNDHIKLSA-N	OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O	altro-Heptulose 7-phosphate	Sedoheptulose 7-phosphate	C7H15O10P	InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/t4-,5-,6-,7+/m1/s1				wikipedia	Sedoheptulose_7-phosphate;	;kegg	C05382	C00281;	;hmdb	HMDB01068;	;formula	C7H15O10P;	;cas	2646-35-7;	;metacyc	D-SEDOHEPTULOSE-7-P
chebi:82229				Isomethiozin		268.37800	C12H20N4OS	MZTLOILRKLUURT-NTUHNPAUSA-N	CSc1nnc(c(=O)n1\\N=C\\C(C)C)C(C)(C)C	InChI=1S/C12H20N4OS/c1-8(2)7-13-16-10(17)9(12(3,4)5)14-15-11(16)18-6/h7-8H,1-6H3/b13-7+				cas	57052-04-7;	;kegg	C19107;	;formula	C12H20N4OS
chebi:88660				PI(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))		PI(18:2/20:3)	WMVAOBOFQHVKTL-VEAQMIGASA-N	InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24,39,42-47,50-54H,3-10,15-16,20,23,25-38H2,1-2H3,(H,55,56)/b13-11-,14-12-,19-17-,21-18-,24-22-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	Phosphatidylinositol(18:2w6/20:3w6)	Phosphatidylinositol(18:2n6/20:3n6)	1-(9Z,12Z-Octadecadienoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PI(18:2n6/20:3n6)	PIno(18:2/20:3)	PI(18:2w6/20:3w6)	[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(38:5)	PI(38:5)	885.114	1-Linoleoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoinositol	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	PIno(18:2w6/20:3w6)	C47H81O13P	1-Linoleoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(38:5)	Phosphatidylinositol(18:2/20:3)	PIno(18:2n6/20:3n6)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09855;	;metacyc	Phosphatidylinositols;	;formula	C47H81O13P;	;pmid	20671299
chebi:89403				PC(20:1(11Z)/14:1(9Z))		InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h13,15,19-20,40H,6-12,14,16-18,21-39H2,1-5H3/b15-13-,20-19-/t40-/m1/s1	GPCho(20:1n9/14:1n5)	PC(34:2)	PC(20:1/14:1)	Phosphatidylcholine(20:1/14:1)	Phosphatidylcholine(34:2)	FMLFVZOURBVUJL-LYJZGNKWSA-N	1-Eicosenoyl-2-myristoleoyl-sn-glycero-3-phosphocholine	Lecithin	758.062	(2-{[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	C42H80NO8P	Phosphatidylcholine(20:1n9/14:1n5)	PC(20:1n9/14:1n5)	GPCho(20:1/14:1)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(20:1w9/14:1w5)	GPCho(34:2)	GPCho(20:1w9/14:1w5)	Phosphatidylcholine(20:1w9/14:1w5)	PC aa C34:2		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08296;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H80NO8P;	;pmid	24023812
chebi:98667				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C27H36N4O4/c1-18-14-31(15-20-9-11-28-12-10-20)19(2)17-35-24-13-22(29-26(32)21-5-6-21)7-8-23(24)27(33)30(3)16-25(18)34-4/h7-13,18-19,21,25H,5-6,14-17H2,1-4H3,(H,29,32)/t18-,19+,25-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=NC=C4	RHXUULWZVSTJED-CEYNDMKZSA-N	480.600	C27H36N4O4		chebi:24995		lincs	LSM-10046;	;formula	C27H36N4O4
chebi:119893				6,6-dimethyl-9-thiophen-2-yl-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one		300.380	CC1(CC2=NC3=NC=NN3C(C2C(=O)C1)C4=CC=CS4)C	NYAWKGHPYMRXCW-UHFFFAOYSA-N	C15H16N4OS	InChI=1S/C15H16N4OS/c1-15(2)6-9-12(10(20)7-15)13(11-4-3-5-21-11)19-14(18-9)16-8-17-19/h3-5,8,12-13H,6-7H2,1-2H3				lincs	LSM-31337;	;formula	C15H16N4OS
chebi:36059				hydroxy monocarboxylic acid anion		hydroxy monocarboxylic acid anions	hydroxymonocarboxylic acid anion	hydroxymonocarboxylic acid anions		chebi:35757		
chebi:92708				[4-[2-(3-chlorophenyl)-5-ethynyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-(3-furanyl)methanone		HIHRDBPZNHRLGO-UHFFFAOYSA-N	431.875	C23H18ClN5O2	InChI=1S/C23H18ClN5O2/c1-2-19-13-22(27-7-9-28(10-8-27)23(30)17-6-11-31-15-17)29-21(25-19)14-20(26-29)16-4-3-5-18(24)12-16/h1,3-6,11-15H,7-10H2	C#CC1=NC2=CC(=NN2C(=C1)N3CCN(CC3)C(=O)C4=COC=C4)C5=CC(=CC=C5)Cl				lincs	LSM-2893;	;formula	C23H18ClN5O2
chebi:110393				2-[(1R,3R,4aS,9aR)-6-[[(4-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide		SJYXGOSVXNMHEN-UKHYVGRKSA-N	C23H23F4N3O5	InChI=1S/C23H23F4N3O5/c24-12-1-3-13(4-2-12)29-22(33)30-14-5-6-18-16(7-14)17-8-15(34-19(10-31)21(17)35-18)9-20(32)28-11-23(25,26)27/h1-7,15,17,19,21,31H,8-11H2,(H,28,32)(H2,29,30,33)/t15-,17+,19-,21-/m1/s1	497.440	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)F)CO)CC(=O)NCC(F)(F)F				lincs	LSM-21841;	;formula	C23H23F4N3O5
chebi:72317				cabozantinib		ONIQOQHATWINJY-UHFFFAOYSA-N	COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OC	BMS-907351	InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)	C28H24FN3O5	501.50570	XL184	XL 184	N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide	XL-184	BMS 907351		chebi:35618	chebi:35779		wikipedia	Cabozantinib;	;lincs	LSM-1195;	;kegg	D10062;	;formula	C28H24FN3O5;	;cas	849217-68-1;	;patent	WO2012109510;	;pmid	21460789	21613405	21862995	23319867	21606412	23248244	23375349	23292795	21926191	23337762	23292257	23335077	23337763	22146228	21860001	21314233	23319797	23319755	20127563	23104465	23169517	22585997;	;reaxys	18631644
chebi:67367				pisoniamide		InChI=1S/C18H19NO2/c1-21-17-10-7-16(8-11-17)13-14-19-18(20)12-9-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,19,20)/b12-9+	COc1ccc(CCNC(=O)\\C=C\\c2ccccc2)cc1	N-(4-methoxyphenethyl)cinnamamide	281.34900	(2E)-N-[2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide	CHPUDVNXYIZPKX-FMIVXFBMSA-N	N-[2-(4-methoxyphenyl)ethyl]-3-phenylacrylamide	C18H19NO2		chebi:23247	chebi:25235		pmid	21542597;	;formula	C18H19NO2;	;reaxys	9563365
chebi:120119				2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3OC	BCMJULRZXHZHRC-HKBKIPCKSA-N	C24H31N3O5	441.521	InChI=1S/C24H31N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-11,16,18,20,22,28H,12-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18+,20+,22+/m0/s1				lincs	LSM-31562;	;formula	C24H31N3O5
chebi:97511				2-[(2R,4aS,12aR)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide		C33H40N6O6	616.709	InChI=1S/C33H40N6O6/c1-20-31(21(2)45-37-20)36-33(42)35-23-9-12-28-26(15-23)32(41)38(3)27-11-10-25(44-29(27)19-43-28)16-30(40)34-24-13-14-39(18-24)17-22-7-5-4-6-8-22/h4-9,12,15,24-25,27,29H,10-11,13-14,16-19H2,1-3H3,(H,34,40)(H2,35,36,42)/t24-,25+,27-,29-/m0/s1	JZQJXXSKGFWMTL-GEMKGBFXSA-N	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@H](CC[C@@H](O4)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6)N(C3=O)C				lincs	LSM-8890;	;formula	C33H40N6O6
chebi:81713				Osaterone acetate		406.90000	C22H27ClO5	KKTIOMQDFOYCEN-OFUYBIASSA-N	CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O	InChI=1S/C22H27ClO5/c1-12(24)22(28-13(2)25)8-6-16-14-9-18(23)17-10-19(26)27-11-20(17,3)15(14)5-7-21(16,22)4/h9-10,14-16H,5-8,11H2,1-4H3/t14-,15+,16+,20-,21+,22+/m1/s1		chebi:36885		cas	105149-00-6;	;kegg	C18375;	;formula	C22H27ClO5
chebi:31477				Dibenzthion		QFVAWNPSRQWSDU-UHFFFAOYSA-N	C17H18N2S2	Sulbentine	InChI=1S/C17H18N2S2/c20-17-19(12-16-9-5-2-6-10-16)13-18(14-21-17)11-15-7-3-1-4-8-15/h1-10H,11-14H2	Dibenzthion	S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1	314.471				cas	350-12-9;	;kegg	D01335	C12767;	;formula	C17H18N2S2
chebi:128579				1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		665.821	C36H51N5O7	MGPHRGGOYUUWIR-NZICMRGFSA-N	InChI=1S/C36H51N5O7/c1-23-19-41(24(2)22-42)35(43)31-18-29(37-36(44)38-34-26(4)39-48-27(34)5)13-16-32(31)47-25(3)10-8-9-17-46-33(23)21-40(6)20-28-11-14-30(45-7)15-12-28/h11-16,18,23-25,33,42H,8-10,17,19-22H2,1-7H3,(H2,37,38,44)/t23-,24-,25-,33-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC		chebi:24995		lincs	LSM-40133;	;formula	C36H51N5O7
chebi:52978				3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoic acid		YFUPBIBIDVFELV-UHFFFAOYSA-N	190.19380	C8H14O5	InChI=1S/C8H14O5/c1-4(2)5(7(10)11)6(9)8(12)13-3/h4-6,9H,1-3H3,(H,10,11)	COC(=O)C(O)C(C(C)C)C(O)=O	3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoic acid		chebi:36244	chebi:25248		formula	C8H14O5
chebi:127394				1-cyclopentyl-3-[[(2R,3R,4R)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]urea		InChI=1S/C21H29N3O3/c25-13-18-19(14-6-2-1-3-7-14)17(24(18)20(26)15-10-11-15)12-22-21(27)23-16-8-4-5-9-16/h1-3,6-7,15-19,25H,4-5,8-13H2,(H2,22,23,27)/t17-,18-,19+/m0/s1	C1CCC(C1)NC(=O)NC[C@H]2[C@H]([C@@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4	371.474	C21H29N3O3	MIGUDSVICNUUNS-GBESFXJTSA-N				lincs	LSM-38952;	;formula	C21H29N3O3
chebi:112333				1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea		PUMAZULXMANVGK-UHFFFAOYSA-N	CC1=CC(=C2C=C(C(=O)NC2=C1)CN(CCC3=CC(=C(C=C3)OC)OC)C(=S)NC)C	439.572	InChI=1S/C24H29N3O3S/c1-15-10-16(2)19-13-18(23(28)26-20(19)11-15)14-27(24(31)25-3)9-8-17-6-7-21(29-4)22(12-17)30-5/h6-7,10-13H,8-9,14H2,1-5H3,(H,25,31)(H,26,28)	C24H29N3O3S				lincs	LSM-23745;	;formula	C24H29N3O3S
chebi:81322				Glabric acid		HFTWTHSIMCSLFQ-CMLLUXCUSA-N	CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)([C@H](O)C[C@]3(C)CC[C@@]12C)C(O)=O	C30H46O5	486.68320	InChI=1S/C30H46O5/c1-25(2)20-8-11-30(7)23(27(20,4)10-9-21(25)32)19(31)14-17-18-15-28(5,24(34)35)22(33)16-26(18,3)12-13-29(17,30)6/h14,18,20-23,32-33H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,20-,21-,22+,23+,26-,27-,28-,29+,30+/m0/s1				kegg	C17764;	;formula	C30H46O5
chebi:55533				(S)-3-fluorolactate		(2S)-3-fluoro-2-hydroxypropanoate	C3H4FO3	O[C@H](CF)C([O-])=O	107.06050	UYIAUFVPRSSBGY-UWTATZPHSA-M	InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/p-1/t2-/m1/s1		chebi:36059		formula	C3H4FO3
chebi:83497				ranitidine-S-oxide		CNC(NCCS(=O)Cc1ccc(CN(C)C)o1)=C[N+]([O-])=O	N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfinyl]ethyl}-N'-methyl-2-nitroethene-1,1-diamine	InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3	330.40300	SKHXRNHSZTXSLP-UHFFFAOYSA-N	C13H22N4O4S				reaxys	8395257;	;formula	C13H22N4O4S;	;pmid	6271798	7645303	4008551
chebi:124123				N-[[(2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide		508.633	VPKXPFIHFFRAMM-PONJGIIJSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO	InChI=1S/C24H36N4O6S/c1-15-12-28(16(2)14-29)23(30)11-19-10-20(26(5)6)8-9-21(19)33-22(15)13-27(7)35(31,32)24-17(3)25-34-18(24)4/h8-10,15-16,22,29H,11-14H2,1-7H3/t15-,16-,22+/m0/s1	C24H36N4O6S		chebi:23665		lincs	LSM-35565;	;formula	C24H36N4O6S
chebi:82468				Fast green FCF		Food green 3	C.I. Food Green 3	808.852	C.I. Food Green 3, disodium salt	RZSYLLSAWYUBPE-UHFFFAOYSA-L	C.I. 42053	disodium 2-{(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)[4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene]methyl}-5-hydroxybenzene-1-sulfonate	InChI=1S/C37H36N2O10S3.2Na/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47,48)49)29-13-17-31(18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46;;/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2	C1=C(C=CC(=C1)/C(/C2=CC=C(C=C2S([O-])(=O)=O)O)=C\\3/C=C/C(/C=C3)=[N+](\\CC4=CC=CC(=C4)S([O-])(=O)=O)/CC)N(CC5=CC=CC(=C5)S([O-])(=O)=O)CC.[Na+].[Na+]	C37H34N2Na2O10S3				cas	2353-45-9;	;kegg	C19423;	;reaxys	9182211;	;formula	C37H34N2Na2O10S3;	;pmid	26399109	26471614
chebi:115729				4-methyl-N-[4-(4-morpholinyl)phenyl]benzamide		C18H20N2O2	InChI=1S/C18H20N2O2/c1-14-2-4-15(5-3-14)18(21)19-16-6-8-17(9-7-16)20-10-12-22-13-11-20/h2-9H,10-13H2,1H3,(H,19,21)	296.364	SEUFBHGLOPINDD-UHFFFAOYSA-N	CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)N3CCOCC3		chebi:22702		lincs	LSM-27186;	;formula	C18H20N2O2
chebi:108610				1-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-cyclohexylurea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	QXBUWZYZXJXLTK-GTNJKRJXSA-N	C31H42N4O6	InChI=1S/C31H42N4O6/c1-20-15-35(21(2)18-36)30(37)24-10-7-11-25(33-31(38)32-23-8-5-4-6-9-23)29(24)41-28(20)17-34(3)16-22-12-13-26-27(14-22)40-19-39-26/h7,10-14,20-21,23,28,36H,4-6,8-9,15-19H2,1-3H3,(H2,32,33,38)/t20-,21+,28-/m0/s1	566.690				lincs	LSM-20010;	;formula	C31H42N4O6
chebi:61437				fructoselysine 6-phosphate		N(6)-[(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]-L-lysine	N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C(O)=O	C12H25N2O10P	InChI=1S/C12H25N2O10P/c13-7(12(19)20)3-1-2-4-14-5-8(15)10(17)11(18)9(16)6-24-25(21,22)23/h7,9-11,14,16-18H,1-6,13H2,(H,19,20)(H2,21,22,23)/t7-,9+,10+,11+/m0/s1	388.30810	ZICZRZZPXBCXCE-AYHFEMFVSA-N	fructosyllysine 6-phosphate	fructose L-lysine-6-phosphate		chebi:83822		kegg	C16489;	;formula	C12H25N2O10P
chebi:100386				N-[2-[(2R,5S,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-(4-morpholinyl)acetamide		JNXYUDJSGYXBCY-NEWSRXKRSA-N	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)CN2CCOCC2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	InChI=1S/C20H30FN3O6S/c21-15-1-4-17(5-2-15)31(27,28)23-18-6-3-16(30-19(18)14-25)7-8-22-20(26)13-24-9-11-29-12-10-24/h1-2,4-5,16,18-19,23,25H,3,6-14H2,(H,22,26)/t16-,18+,19+/m1/s1	C20H30FN3O6S	459.534		chebi:22475		lincs	LSM-11761;	;formula	C20H30FN3O6S
chebi:128317				(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)F)[C@@H](C)CO	InChI=1S/C27H35FN4O3/c1-19-15-32(20(2)18-33)27(34)24-13-22(7-6-12-30(3)4)14-29-26(24)35-25(19)17-31(5)16-21-8-10-23(28)11-9-21/h8-11,13-14,19-20,25,33H,12,15-18H2,1-5H3/t19-,20+,25-/m1/s1	482.591	C27H35FN4O3	ONQMEPPIAFCLFG-OHUGHZGNSA-N				lincs	LSM-39872;	;formula	C27H35FN4O3
chebi:2038				5-azacytidine		azacitidinum	azacitidina	4-Amino-1-beta-D-ribofuranosyl-s-triazin-2(1H)-one	InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1	5-azacytidine	Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	Azacitidine	4-amino-1-beta-D-ribofuranosyl-1,3,5-triazin-2(1H)-one	C8H12N4O5	NMUSYJAQQFHJEW-KVTDHHQDSA-N	244.20484	5-Azacytidine				wikipedia	Azacitidine;	;lincs	LSM-5218;	;kegg	D03021	C11262;	;hmdb	HMDB15063;	;formula	C8H12N4O5;	;drugbank	DB00928;	;cas	320-67-2;	;patent	KR20140069225	US2015038444;	;pmid	11841042	17611569;	;reaxys	620461
chebi:112982				3-[4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxo-1-pyrazolyl]benzoic acid		InChI=1S/C22H18N2O5/c1-4-10-29-19-9-8-15(12-20(19)28-3)11-18-14(2)23-24(21(18)25)17-7-5-6-16(13-17)22(26)27/h1,5-9,11-13H,10H2,2-3H3,(H,26,27)	CC1=NN(C(=O)C1=CC2=CC(=C(C=C2)OCC#C)OC)C3=CC=CC(=C3)C(=O)O	390.390	NJWUHLOOLLYOSU-UHFFFAOYSA-N	C22H18N2O5		chebi:48470		lincs	LSM-24392;	;formula	C22H18N2O5
chebi:40779				(2R,4S)-2-[(1S)-1-carboxy-2-hydroxy-2-methylpropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid		277.33830	C11H19NO5S	MAATUKZAHQWKEG-DSYKOEDSSA-N	[H]OC(=O)[C@]1([H])N([H])[C@]([H])(SC1(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=O)O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]	2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID	InChI=1S/C11H19NO5S/c1-10(2,17)5(8(13)14)7-12-6(9(15)16)11(3,4)18-7/h5-7,12,17H,1-4H3,(H,13,14)(H,15,16)/t5-,6+,7-/m1/s1	(2R,4S)-2-[(1S)-1-carboxy-2-hydroxy-2-methylpropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid		chebi:35692	chebi:48875		pdbechem	AP3;	;formula	C11H19NO5S
chebi:133409				15-oxo-prostaglandin F2alpha (1-)		15-oxo-prostaglandin F2alpha	C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/C(CCCCC)=O)C/C=C\\CCCC(=O)[O-])O	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1	351.458	C20H31O5	LOLJEILMPWPILA-AMFHKTBMSA-M				pmid	17449869;	;formula	C20H31O5
chebi:82818				Z-Val-Phe-H		carbobenzoxyvalylphenylalanine aldehyde	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C=O	382.45280	MDL 28170	InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19-,20-/m0/s1	Cbz-Val-Phe-H	calpain inhibitor III	C22H26N2O4	L-benzyloxycarbonyl-L-valyl-L-phenylalaninal	NGBKFLTYGSREKK-PMACEKPBSA-N	N-benzyloxycarbonylvalylphenylalanine aldehyde	benzyl [(2S)-3-methyl-1-oxo-1-{[(2S)-1-oxo-3-phenylpropan-2-yl]amino}butan-2-yl]carbamate	Z-Val-Phe-al	MDL-28170	MDL 28,170	N-benzyloxycarbonylvalylphenylalaninal		chebi:46761	chebi:23003	chebi:17478		cas	88191-84-8;	;lincs	LSM-2958;	;pmid	22253611	16817871	15777753	17600513	12001809	15282090	20657463	20874056	22356295	16842979;	;formula	C22H26N2O4;	;reaxys	6824325
chebi:113453				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (phenylmethyl) ester		473.566	C24H35N5O5	InChI=1S/C24H35N5O5/c1-18-13-28(19(2)15-30)23(31)10-7-11-29-21(12-25-26-29)17-33-22(18)14-27(3)24(32)34-16-20-8-5-4-6-9-20/h4-6,8-9,12,18-19,22,30H,7,10-11,13-17H2,1-3H3/t18-,19+,22-/m0/s1	DLYGSNKXPRYVCA-JQVVWYNYSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OCC3=CC=CC=C3)[C@H](C)CO		chebi:24995		lincs	LSM-24861;	;formula	C24H35N5O5
chebi:75035		chebi:8033		petunidin chloride		2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium chloride	C16H13ClO7	Petunidol chloride	QULMBDNPZCFSPR-UHFFFAOYSA-N	[Cl-].COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O	InChI=1S/C16H12O7.ClH/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16;/h2-6H,1H3,(H4-,17,18,19,20,21);1H	2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium chloride	352.72300	3,3',4',5,7-Pentahydroxy-5'-methoxyflavylium chloride	Petunidol	Petunidin				wikipedia	Petunidin;	;kegg	C08727;	;hmdb	HMDB03173;	;formula	C16H13ClO7;	;cas	1429-30-7;	;reaxys	3897980;	;pmid	23419638
chebi:75485				Man-1-2-Ins-1-P-Cer D(1-)		mannose-inositol-P-ceramide D(1-)	MIPC-D(1-)	OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC(=O)C(O)[*])[C@H](O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O	C18H31NO18PR2		chebi:64997		formula	C18H31NO18PR2
chebi:98989				LSM-10368		519.608	CYZHERASHFZITE-PHVLTXCSSA-N	InChI=1S/C30H34FN3O4/c1-20-16-34(21(2)18-35)29(36)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-38-28(20)17-33(3)30(37)32-24-14-12-23(31)13-15-24/h4-15,20-21,28,35H,16-19H2,1-3H3,(H,32,37)/t20-,21+,28-/m1/s1	C30H34FN3O4	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO				lincs	LSM-10368;	;formula	C30H34FN3O4
chebi:130272				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		559.697	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO	FCJPELNAJUOLHS-ISTJGCCRSA-N	C33H41N3O5	InChI=1S/C33H41N3O5/c1-23-19-36(24(2)22-37)33(39)18-27-17-28(34-32(38)16-25-8-6-5-7-9-25)12-15-30(27)41-31(23)21-35(3)20-26-10-13-29(40-4)14-11-26/h5-15,17,23-24,31,37H,16,18-22H2,1-4H3,(H,34,38)/t23-,24-,31+/m0/s1		chebi:22160		lincs	LSM-41821;	;formula	C33H41N3O5
chebi:115873				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		InChI=1S/C27H41N3O5/c1-6-25(31)30-15-18(2)24(34-5)16-29(4)27(33)22-13-12-21(14-23(22)35-17-19(30)3)28-26(32)20-10-8-7-9-11-20/h12-14,18-20,24H,6-11,15-17H2,1-5H3,(H,28,32)/t18-,19-,24+/m0/s1	487.633	CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@@H]1C)C)OC)C	C27H41N3O5	RENBNVSQSOQEFF-AXHZCLLHSA-N		chebi:24995		lincs	LSM-27330;	;formula	C27H41N3O5
chebi:6706				Mecamylamine		167.292	Versamine	C11H21N	CNC1(C)C2CCC(C2)C1(C)C	InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3	Mecamylamine	IMYZQPCYWPFTAG-UHFFFAOYSA-N		chebi:17062		cas	60-40-2;	;lincs	LSM-4990;	;kegg	C07511;	;formula	C11H21N
chebi:112682				5-hydroxy-2-[(phenylthio)methyl]-3-benzofurancarboxylic acid ethyl ester		QOMJXOZGZZSHKH-UHFFFAOYSA-N	CCOC(=O)C1=C(OC2=C1C=C(C=C2)O)CSC3=CC=CC=C3	328.384	C18H16O4S	InChI=1S/C18H16O4S/c1-2-21-18(20)17-14-10-12(19)8-9-15(14)22-16(17)11-23-13-6-4-3-5-7-13/h3-10,19H,2,11H2,1H3				lincs	LSM-24092;	;formula	C18H16O4S
chebi:84184				3-methylundecanoate		InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-11(2)10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)/p-1	3-methylundecanoate(1-)	SHTJBHFHMAKAPT-UHFFFAOYSA-M	199.31040	C12H23O2	3-methylundecanoate	CCCCCCCCC(C)CC([O-])=O		chebi:59558	chebi:83972	chebi:78119		formula	C12H23O2
chebi:90467				phosphatidylethanolamine (18:0/20:2)		772.088	PE 18:0/20:2	O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O	phosphatidylethanolamine 18:0/20:2	C43H82NO8P	PE(18:0/20:2)		chebi:16038		formula	C43H82NO8P
chebi:77238				[4)-beta-D-Glcp-(1->4)-[alpha-L-Rhap-(1->2)]-3-O-(2-glycerylphospho)-beta-D-Galp-(1->4)-beta-L-Rhap-(1->]n		[4)-beta-D-glucosyl-(1->4)-[alpha-L-rhamnosyl-(1->2)]-3-O-(2-glycerylphospho)-beta-D-galactosyl-(1->4)-beta-L-rhamnosyl-(1->]n	[4)-beta-D-Glc-(1->4)-[alpha-L-Rha-(1->2)]-3-O-(2-glycerylphospho)-beta-D-Gal-(1->4)-beta-L-Rha-(1->]n	H2O(C27H47O23P)n	[4)-beta-D-glucopyranosyl-(1->4)-[alpha-L-rhamnopyranosyl-(1->2)]-3-O-(2-glycerylphospho)-beta-D-galactopyranosyl-(1->4)-beta-L-rhamnopyranosyl-(1->]n				pmid	24391831;	;formula	H2O(C27H47O23P)n
chebi:123374				N'-methyl-N-[1-methyl-5-(4-methylphenyl)-2-imidazolyl]-N'-(phenylmethyl)butanediamide		JSKMAUMKMVZHBA-UHFFFAOYSA-N	CC1=CC=C(C=C1)C2=CN=C(N2C)NC(=O)CCC(=O)N(C)CC3=CC=CC=C3	InChI=1S/C23H26N4O2/c1-17-9-11-19(12-10-17)20-15-24-23(27(20)3)25-21(28)13-14-22(29)26(2)16-18-7-5-4-6-8-18/h4-12,15H,13-14,16H2,1-3H3,(H,24,25,28)	390.479	C23H26N4O2				lincs	LSM-34816;	;formula	C23H26N4O2
chebi:15629		chebi:18596	chebi:10921	chebi:251		8(R)-HPETE		(5Z,9E,11Z,14Z)-(8R)-8-Hydroperoxyeicosa-5,9,11,14-tetraenoate	8R-HpETE	InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1	C20H32O4	(5Z,9E,11Z,14Z)-(8R)-8-Hydroperoxyicosa-5,9,11,14-tetraenoate	336.46568	CCCCC\\C=C/C\\C=C/C=C/[C@@H](C\\C=C/CCCC(O)=O)OO	(5Z,8R,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid	(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyperoxyeicosa-5,9,11,14-tetraenoate	8(R)-HPETE	QQUFCXFFOZDXLA-GTYUHVKWSA-N	(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyperoxyicosa-5,9,11,14-tetraenoate		chebi:24644		kegg	C04822;	;knapsack	C00000422;	;formula	C20H32O4;	;lipid_maps_instance	LMFA03060037
chebi:92295				2-methyl-1-(2-propan-2-yl-3-pyrazolo[1,5-a]pyridinyl)-1-propanone		InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3	CC(C)C1=NN2C=CC=CC2=C1C(=O)C(C)C	230.306	C14H18N2O	ZJVFLBOZORBYFE-UHFFFAOYSA-N				lincs	LSM-2357;	;formula	C14H18N2O
chebi:17560		chebi:11404	chebi:19284		2,2'-iminodipropanoate		159.14000	InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-2	CC(NC(C)C([O-])=O)C([O-])=O	2,2'-azanediyldipropanoate	FIOHTMQGSFVHEZ-UHFFFAOYSA-L	C6H9NO4		chebi:28965		kegg	C03210;	;gmelin	406411;	;formula	C6H9NO4
chebi:51133				poly(acrylic acid) macromolecule		(C3H4O2)n	PAA	poly(1-carboxyethylene)	Polyakrylsaeure	Polyacrylsaeure	polyacrylic acid				beilstein	8187762;	;cas	9003-01-4;	;kegg	C19501	D03392;	;formula	(C3H4O2)n
chebi:68613				aurothiomalate(2-)		344.09600	InChI=1S/C4H6O4S.Au/c5-3(6)1-2(9)4(7)8;/h2,9H,1H2,(H,5,6)(H,7,8);/q;+1/p-3	C4H3AuO4S	aurothiomalate dianion	[O-]C(=O)CC(S[Au])C([O-])=O	XJHSMFDIQHVMCY-UHFFFAOYSA-K		chebi:61336		formula	C4H3AuO4S
chebi:113704				N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclohexanecarboxamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO	InChI=1S/C29H38ClN3O6S/c1-19-16-33(20(2)18-34)29(36)24-10-7-11-25(31-28(35)21-8-5-4-6-9-21)27(24)39-26(19)17-32(3)40(37,38)23-14-12-22(30)13-15-23/h7,10-15,19-21,26,34H,4-6,8-9,16-18H2,1-3H3,(H,31,35)/t19-,20+,26-/m0/s1	C29H38ClN3O6S	592.149	ODSKXFDDLKDNDM-UNVFRBQDSA-N		chebi:35358		lincs	LSM-25136;	;formula	C29H38ClN3O6S
chebi:98308				(5S,6R,9S)-14-(cyclobutanecarbonylamino)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		C26H40N4O5	CCCNC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCC3)OC[C@@H]1C)C)OC)C	InChI=1S/C26H40N4O5/c1-6-12-27-26(33)30-14-17(2)23(34-5)15-29(4)25(32)21-11-10-20(13-22(21)35-16-18(30)3)28-24(31)19-8-7-9-19/h10-11,13,17-19,23H,6-9,12,14-16H2,1-5H3,(H,27,33)(H,28,31)/t17-,18+,23-/m1/s1	JIFPRSYXXRNMQX-IEGUWTFLSA-N	488.621		chebi:24995		lincs	LSM-9687;	;formula	C26H40N4O5
chebi:100150				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CCC3=CC=CC=C3)C)OC)C	IOFIBAZLXDARLU-YPCDYVTLSA-N	InChI=1S/C28H39N3O4/c1-6-27(32)29-23-12-13-24-25(16-23)35-19-21(3)31(15-14-22-10-8-7-9-11-22)17-20(2)26(34-5)18-30(4)28(24)33/h7-13,16,20-21,26H,6,14-15,17-19H2,1-5H3,(H,29,32)/t20-,21-,26+/m1/s1	C28H39N3O4	481.628		chebi:24995		lincs	LSM-11527;	;formula	C28H39N3O4
chebi:87120				4-methylpent-2-enoyl-CoA(4-)		859.63200	C27H40N7O17P3S	InChI=1S/C27H44N7O17P3S/c1-15(2)5-6-18(36)55-10-9-29-17(35)7-8-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h5-6,13-16,20-22,26,37-38H,7-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/t16-,20-,21-,22+,26-/m1/s1	GJLUGLKKLPHWPU-HDRQGHTBSA-J	4-methylpent-2-enoyl-CoA	CC(C)C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:77331		metacyc	CPD-18023;	;formula	C27H40N7O17P3S
chebi:98879				1-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]-3-(3-methoxyphenyl)urea		LPRUTVLBIHKZIS-IPMKNSEASA-N	InChI=1S/C21H31N3O5/c1-28-16-7-5-6-15(12-16)22-21(27)23-18-9-8-17(29-19(18)14-25)13-20(26)24-10-3-2-4-11-24/h5-7,12,17-19,25H,2-4,8-11,13-14H2,1H3,(H2,22,23,27)/t17-,18+,19+/m0/s1	C21H31N3O5	COC1=CC=CC(=C1)NC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)N3CCCCC3	405.489				lincs	LSM-10258;	;formula	C21H31N3O5
chebi:117778				1-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		SIHQACFNVCTPOW-KUXNCQQFSA-N	582.775	C33H50N4O5	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	InChI=1S/C33H50N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h7-9,13-16,18,23-26,31,38H,10-12,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25-,26-,31+/m1/s1		chebi:24995		lincs	LSM-29227;	;formula	C33H50N4O5
chebi:52199				palladium(II) octaethylporphyrinketone		655.18000	C36H44N4OPd	(3,3,7,8,12,13,17,18-octaethylporphyrin-2(3H)-one-kappa(4)N(21),N(22),N(23),N(24))palladium	CCC1=C(CC)C2=[N]3C1=Cc1c(CC)c(CC)c4C=C5[N]6=C(C=c7c(CC)c(CC)c(=C2)n7[Pd]36n14)C(=O)C5(CC)CC	DPIOVSWGZKCUKE-UHFFFAOYSA-M	PdOEPK	InChI=1S/C36H45N4O.Pd/c1-9-21-22(10-2)28-18-30-25(13-5)26(14-6)32(39-30)20-34-36(15-7,16-8)35(41)33(40-34)19-31-24(12-4)23(11-3)29(38-31)17-27(21)37-28;/h17-20H,9-16H2,1-8H3,(H-,37,38,39,40,41);/q-1;+2/p-1				formula	C36H44N4OPd
chebi:58438				thiaminium carboxylate betaine		278.33000	QNGQHEBFAUOYHC-UHFFFAOYSA-N	C12H14N4O2S	InChI=1S/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)	{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}acetate	Cc1ncc(C[n+]2csc(CC([O-])=O)c2C)c(N)n1				formula	C12H14N4O2S
chebi:93026				3-[1-[oxo-(1-phenylcyclopropyl)methyl]-4-piperidinyl]-5-phenyl-1,3,4-oxadiazol-2-one		C1CN(CCC1N2C(=O)OC(=N2)C3=CC=CC=C3)C(=O)C4(CC4)C5=CC=CC=C5	389.448	InChI=1S/C23H23N3O3/c27-21(23(13-14-23)18-9-5-2-6-10-18)25-15-11-19(12-16-25)26-22(28)29-20(24-26)17-7-3-1-4-8-17/h1-10,19H,11-16H2	NAGHLZPRCQGGKY-UHFFFAOYSA-N	C23H23N3O3		chebi:22160		lincs	LSM-3301;	;formula	C23H23N3O3
chebi:112925				N-(2,4-dichlorophenyl)-1-piperidinecarbothioamide		C12H14Cl2N2S	InChI=1S/C12H14Cl2N2S/c13-9-4-5-11(10(14)8-9)15-12(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H,15,17)	C1CCN(CC1)C(=S)NC2=C(C=C(C=C2)Cl)Cl	289.225	WFWNEUHFWIIRIP-UHFFFAOYSA-N				lincs	LSM-24335;	;formula	C12H14Cl2N2S
chebi:82808				agrocinopine D		OC[C@H]1OC(O)[C@H](OP(O)(=O)O[C@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	DCDHSOINTWUWCZ-KNHCDGMMSA-N	422.27640	InChI=1S/C12H23O14P/c13-1-3-5(15)7(17)9(11(19)23-3)25-27(21,22)26-10-8(18)6(16)4(2-14)24-12(10)20/h3-20H,1-2H2,(H,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12?/m1/s1	C12H23O14P		chebi:4167		pmid	11555296;	;formula	C12H23O14P
chebi:78519				mastoparan-V		CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O	FYJKBFOGJAVCAL-MRBAVNCWSA-N	C73H126N20O15S	1555.97200	InChI=1S/C73H126N20O15S/c1-13-41(7)59(78)72(107)92-56(36-57(77)94)71(106)91-55(35-46-37-80-48-24-16-15-23-47(46)48)70(105)87-49(25-17-20-29-74)65(100)81-38-58(95)93-60(42(8)14-2)73(108)84-43(9)62(97)82-44(10)63(98)86-52(28-32-109-12)66(101)83-45(11)64(99)85-50(26-18-21-30-75)67(102)88-51(27-19-22-31-76)68(103)90-54(34-40(5)6)69(104)89-53(61(79)96)33-39(3)4/h15-16,23-24,37,39-45,49-56,59-60,80H,13-14,17-22,25-36,38,74-76,78H2,1-12H3,(H2,77,94)(H2,79,96)(H,81,100)(H,82,97)(H,83,101)(H,84,108)(H,85,99)(H,86,98)(H,87,105)(H,88,102)(H,89,104)(H,90,103)(H,91,106)(H,92,107)(H,93,95)/t41-,42-,43-,44-,45-,49-,50-,51-,52-,53-,54-,55-,56-,59-,60-/m0/s1	MP-V	L-isoleucyl-L-asparaginyl-L-tryptophyl-L-lysylglycyl-L-isoleucyl-L-alanyl-L-alanyl-L-methionyl-L-alanyl-L-lysyl-L-lysyl-L-leucyl-L-leucinamide	mast cell degranulating peptide (Vespa velutina)	Ile-Asn-Trp-Lys-Gly-Ile-Ala-Ala-Met-Ala-Lys-Lys-Leu-Leu-NH2		chebi:78506		pmid	21884742;	;formula	C73H126N20O15S
chebi:59793				monothioacetal		[*]OC([*])([*])S[*]	monothioacetals	thioacetal	60.07500	COSR4				formula	COSR4
chebi:69915				Euphodendriane A, (rel)-		TUYMOSZNDXCMQM-GLPNJXFDSA-N	[H][C@@]12[C@H](O)C(C)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(=O)C(C)C)[C@H](OC(=O)c4ccccc4)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O	InChI=1S/C31H38O7/c1-15(2)27(34)38-31-25(29(31,6)7)21-14-17(4)24(33)22-20(13-16(3)23(22)32)30(21,36)18(5)26(31)37-28(35)19-11-9-8-10-12-19/h8-15,18,20-22,24-26,33,36H,1-7H3/t18-,20-,21+,22-,24-,25-,26-,30+,31-/m1/s1	522.62920	C31H38O7				pmid	21707046;	;formula	C31H38O7
chebi:68449				1,7-dimethyluric acid		NOFNCLGCUJJPKU-UHFFFAOYSA-N	InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)	C7H8N4O3	Cn1c2c([nH]c1=O)[nH]c(=O)n(C)c2=O	196.16340	1,7-dimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione				kegg	C16356;	;hmdb	HMDB11103;	;formula	C7H8N4O3;	;cas	33868-03-0;	;reaxys	219682;	;pmid	15537072	22770225;	;metacyc	CPD-12483
chebi:108120				2-[(5,7-dimethyl-2-imidazo[1,2-a]pyrimidinyl)methylthio]acetic acid		MOKSCDRNNQRPRU-UHFFFAOYSA-N	251.306	InChI=1S/C11H13N3O2S/c1-7-3-8(2)14-4-9(13-11(14)12-7)5-17-6-10(15)16/h3-4H,5-6H2,1-2H3,(H,15,16)	C11H13N3O2S	CC1=CC(=NC2=NC(=CN12)CSCC(=O)O)C				lincs	LSM-19497;	;formula	C11H13N3O2S
chebi:79401				Vincristine sulfate		C46H58N4O14S	AQTQHPDCURKLKT-JKDPCDLQSA-N	OS(O)(=O)=O.CC[C@]1(O)C[C@H]2C[N@@](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC	923.03600	InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1				cas	2068-78-2;	;kegg	C13974	D02197;	;formula	C46H58N4O14S
chebi:28662		chebi:4237	chebi:21082		D-ribose 5-diphosphate		D-ribose 5-(trihydrogen diphosphate)	D-Ribose 5-diphosphate	[H][C@](O)(CO)[C@]([H])(O)[C@]([H])(O)COP(O)(=O)OP(O)(O)=O	C5H12O11P2	InChI=1S/C5H14O11P2/c6-1-3(7)5(9)4(8)2-15-18(13,14)16-17(10,11)12/h3-9H,1-2H2,(H,13,14)(H2,10,11,12)/t3-,4+,5-/m0/s1	312.10558	DUQMUVMFEODVAE-LMVFSUKVSA-N				kegg	C01095;	;formula	C5H12O11P2
chebi:95247				[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone		C23H25N5O5	451.476	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)[C@H]4COC5=CC=CC=C5O4)N)OC	RUZYUOTYCVRMRZ-HXUWFJFHSA-N	InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/t20-/m1/s1				lincs	LSM-6569;	;formula	C23H25N5O5
chebi:74330				lysophosphatidic acid 0:0/18:2(9Z,12Z)		LPA 0:0/18:2(9Z,12Z)	lysophosphatidic acid(0:0/18:2(9Z,12Z))	PALVOIADDFXQGT-KKFOGOCZSA-N	2-Linoleoyl-glycero-3-phosphate	(2R)-1-hydroxy-3-(phosphonooxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate	434.50390	InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)28-20(18-22)19-27-29(24,25)26/h6-7,9-10,20,22H,2-5,8,11-19H2,1H3,(H2,24,25,26)/b7-6-,10-9-/t20-/m1/s1	C21H39O7P	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)O[C@H](CO)COP(O)(O)=O	2-(9Z,12Z-Octadecadienoyl)-phosphatidic acid	LPA(0:0/18:2(9Z,12Z))		chebi:17936		hmdb	HMDB07852;	;reaxys	21630698;	;formula	C21H39O7P
chebi:104635				1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C30H44N4O6	556.695	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC	InChI=1S/C30H44N4O6/c1-20-18-34(21(2)19-35)29(36)26-16-24(33-30(37)32-23-9-12-25(38-5)13-10-23)11-14-27(26)40-22(3)8-6-7-15-39-28(20)17-31-4/h9-14,16,20-22,28,31,35H,6-8,15,17-19H2,1-5H3,(H2,32,33,37)/t20-,21+,22-,28-/m1/s1	QZYXNEJVPTWBHC-BUUPBASBSA-N		chebi:24995		lincs	LSM-15998;	;formula	C30H44N4O6
chebi:100317				N-[(2S,3R,6R)-6-[2-(4-cyclohexyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide		ASLPZONUTGKWLH-SFHLNBCPSA-N	435.561	C22H37N5O4	C1CCC(CC1)C2=CN(N=N2)CC[C@H]3CC[C@H]([C@H](O3)CO)NC(=O)CN4CCOCC4	InChI=1S/C22H37N5O4/c28-16-21-19(23-22(29)15-26-10-12-30-13-11-26)7-6-18(31-21)8-9-27-14-20(24-25-27)17-4-2-1-3-5-17/h14,17-19,21,28H,1-13,15-16H2,(H,23,29)/t18-,19-,21-/m1/s1		chebi:22475		lincs	LSM-11692;	;formula	C22H37N5O4
chebi:126982				(2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H](N[C@H]3C#N)CO	C16H18N2O	LOVFADHEILTMJX-HRCADAONSA-N	254.328	InChI=1S/C16H18N2O/c17-9-14-16(15(10-19)18-14)13-7-5-12(6-8-13)11-3-1-2-4-11/h3,5-8,14-16,18-19H,1-2,4,10H2/t14-,15-,16+/m0/s1				lincs	LSM-38545;	;formula	C16H18N2O
chebi:117562				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		418.484	C22H30N2O6	HRBYSLULMJVYNQ-RNCHUUSHSA-N	COCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4	InChI=1S/C22H30N2O6/c1-28-7-6-23-20(26)11-15-10-17-16-9-14(24-21(27)8-13-2-3-13)4-5-18(16)30-22(17)19(12-25)29-15/h4-5,9,13,15,17,19,22,25H,2-3,6-8,10-12H2,1H3,(H,23,26)(H,24,27)/t15-,17-,19+,22+/m0/s1				lincs	LSM-29011;	;formula	C22H30N2O6
chebi:68080				(cyclo(L-Val-D-Ile-L-Leu-L-pro-D-Leu))		InChI=1S/C28H49N5O5/c1-9-18(8)23-27(37)30-20(14-16(4)5)28(38)33-12-10-11-21(33)25(35)29-19(13-15(2)3)24(34)31-22(17(6)7)26(36)32-23/h15-23H,9-14H2,1-8H3,(H,29,35)(H,30,37)(H,31,34)(H,32,36)/t18-,19-,20+,21+,22+,23-/m1/s1	XPNFTYQQDGDCDD-NURQPWONSA-N	CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(C)C	535.71920	C28H49N5O5		chebi:23449		pmid	21428374;	;formula	C28H49N5O5
chebi:93172				6,7,8-trimethoxy-1-benzopyran-2-one		RAYQKHLZHPFYEJ-UHFFFAOYSA-N	COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)OC	InChI=1S/C12H12O5/c1-14-8-6-7-4-5-9(13)17-10(7)12(16-3)11(8)15-2/h4-6H,1-3H3	C12H12O5	236.221				lincs	LSM-3489;	;formula	C12H12O5
chebi:105254				2-(4-ethoxyanilino)-3-methoxynaphthalene-1,4-dione		C19H17NO4	323.343	BJZPKXKVHMJZFK-UHFFFAOYSA-N	CCOC1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)OC	InChI=1S/C19H17NO4/c1-3-24-13-10-8-12(9-11-13)20-16-17(21)14-6-4-5-7-15(14)18(22)19(16)23-2/h4-11,20H,3H2,1-2H3		chebi:132142		lincs	LSM-16617;	;formula	C19H17NO4
chebi:8417				pristinamycin IA		N-[(6R,9S,10R,13S,15aS,22S,24aS)-22-{[4-(dimethylamino)phenyl]methyl}-6-ethyl-10,23-dimethyl-5,8,12,15,17,21,24-heptaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl]-3-hydroxypyridine-2-carboxamide	Streptogramin B	NSC 92554	Antibiotic PA 114B	Pristinamycin IA	C45H54N8O10	Vernamycin B alpha	Mikamycin B	CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(cc2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1	YGXCETJZBDTKRY-DZCVGBHJSA-N	Ostreogrycin B	4-[4-(Dimethylamino)-N-methyl-L-phenylalanine]virginiamycin S1	866.95790	InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/t26-,31-,32+,33+,34+,36+,37+/m1/s1	Antibiotic PA 114B1		chebi:35213		wikipedia	Pristinamycin_IA;	;kegg	C11615;	;formula	C45H54N8O10;	;cas	3131-03-1;	;reaxys	78387;	;knapsack	C00018680
chebi:32696				argininium(1+)		2-ammonio-5-guanidiniopentanoate	NC(=[NH2+])NCCCC([NH3+])C([O-])=O	argininium(1+)	ODKSFYDXXFIFQN-UHFFFAOYSA-O	InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1	C6H15N4O2	arginine	argininium	175.20906	H2arg(+)	arginine monocation				gmelin	1345599;	;formula	C6H15N4O2
chebi:24662				hydroxy-amino acid				chebi:83925		formula	
chebi:85298				N-butyryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-)		785.06300	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)CCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	C43H79NO9P	2-butanamidoethyl (2R)-3-(hexadecanoyloxy)-2-{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}propyl phosphate	1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(N-butanoyl)-ethanolamine	QJTZZBJSNNHONP-LYJZGNKWSA-M	InChI=1S/C43H80NO9P/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-43(47)53-40(39-52-54(48,49)51-37-36-44-41(45)33-6-3)38-50-42(46)34-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h13,15,19-20,40H,4-12,14,16-18,21-39H2,1-3H3,(H,44,45)(H,48,49)/p-1/b15-13-,20-19-/t40-/m1/s1	N-butanoyl-1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine(1-)		chebi:62537		pmid	16527816;	;formula	C43H79NO9P
chebi:61362				cyclitol ether		cyclitol ethers		chebi:25698		
chebi:71358				UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alaninate(3-)		C43H67N10O27P2	C[C@H]([NH3+])C(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O	BJRIMGIVIIHCDH-UGSCTMCDSA-K	UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine	UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl)-L-lysyl-D-alanyl-D-alanine	InChI=1S/C43H70N10O27P2/c1-17(44)34(61)45-13-8-7-9-23(38(65)47-18(2)35(62)48-20(4)40(66)67)50-27(56)11-10-24(41(68)69)51-36(63)19(3)46-37(64)21(5)76-33-29(49-22(6)55)42(78-25(15-54)31(33)59)79-82(73,74)80-81(71,72)75-16-26-30(58)32(60)39(77-26)53-14-12-28(57)52-43(53)70/h12,14,17-21,23-26,29-33,39,42,54,58-60H,7-11,13,15-16,44H2,1-6H3,(H,45,61)(H,46,64)(H,47,65)(H,48,62)(H,49,55)(H,50,56)(H,51,63)(H,66,67)(H,68,69)(H,71,72)(H,73,74)(H,52,57,70)/p-3/t17-,18+,19-,20+,21?,23-,24+,25+,26+,29+,30+,31+,32+,33+,39+,42+/m0/s1	1217.99040				kegg	C04894;	;formula	C43H67N10O27P2
chebi:110953				(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		InChI=1S/C24H41N3O4/c1-17-15-27(18(2)16-28)24(29)21-13-20(26(5)6)10-11-22(21)31-19(3)9-7-8-12-30-23(17)14-25-4/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18+,19+,23+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CNC	435.601	AHFPIWRBAUHSCU-XQQXVUDOSA-N	C24H41N3O4		chebi:24995		lincs	LSM-22397;	;formula	C24H41N3O4
chebi:116184				7'-amino-1',3'-dimethyl-2,2',4'-trioxo-6'-spiro[1H-indole-3,5'-pyrano[2,3-d]pyrimidine]carbonitrile		351.317	C17H13N5O4	CN1C2=C(C(=O)N(C1=O)C)C3(C4=CC=CC=C4NC3=O)C(=C(O2)N)C#N	NWAXQIGOONAAQX-UHFFFAOYSA-N	InChI=1S/C17H13N5O4/c1-21-13(23)11-14(22(2)16(21)25)26-12(19)9(7-18)17(11)8-5-3-4-6-10(8)20-15(17)24/h3-6H,19H2,1-2H3,(H,20,24)				lincs	LSM-27640;	;formula	C17H13N5O4
chebi:102266				N(2)-acetyl-N(6)-(1,4-dihydroxynonan-3-yl)-L-lysine		N(2)-acetyl-N(6)-[2-hydroxy-1-(2-hydroxyethyl)heptyl]-L-lysine	N(alpha)-acetyl-N(epsilon)-[1-(2-hydroxyethyl)-2-hydroxyheptyl]-L-lysine	N(2)-acetyl-N(6)-[1-(2-hydroxyethyl)-2-hydroxyheptyl]-L-lysine	N(alpha)-acetyl-N(epsilon)-[2-hydroxy-1-(2-hydroxyethyl)heptyl]-L-lysine	HNE-modified N-acetyl-L-lysine	N(alpha)-acetyl-N(epsilon)-(1,4-dihydroxynonan-3-yl)-L-lysine	BKUOTYXIHKVDJX-PCKAHOCUSA-N	C(=O)([C@@H](NC(=O)C)CCCCNC(C(CCCCC)O)CCO)O	InChI=1S/C17H34N2O5/c1-3-4-5-9-16(22)14(10-12-20)18-11-7-6-8-15(17(23)24)19-13(2)21/h14-16,18,20,22H,3-12H2,1-2H3,(H,19,21)(H,23,24)/t14?,15-,16?/m0/s1	C17H34N2O5	346.463				pmid	26800898;	;formula	C17H34N2O5
chebi:2767				Aphylline		InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11?,12?,13-,14+/m1/s1	YQMWQSMYVPLYDI-PQAZSJQKSA-N	Aphylline	248.364	C15H24N2O	O=C1[C@@H]2C[C@H](CN3CCCC[C@@H]23)[C@H]2CCCCN12				cas	577-37-7;	;kegg	C10752;	;knapsack	C00002209;	;formula	C15H24N2O
chebi:95200				3a-hydroxy-5-(2-methylbut-2-enylidene)-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one		C18H20N2O2	InChI=1S/C18H20N2O2/c1-3-13(2)11-14-12-19-17-18(22,16(14)21)9-10-20(17)15-7-5-4-6-8-15/h3-8,11,22H,9-10,12H2,1-2H3	CC=C(C)C=C1CN=C2C(C1=O)(CCN2C3=CC=CC=C3)O	296.364	RAVHIRLFHVMITD-UHFFFAOYSA-N				lincs	LSM-6490;	;formula	C18H20N2O2
chebi:122777				1-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea		InChI=1S/C26H33FN4O5/c1-16-13-31(18(3)32)17(2)15-36-23-11-10-19(12-20(23)25(33)30(4)14-24(16)35-5)28-26(34)29-22-9-7-6-8-21(22)27/h6-12,16-17,24H,13-15H2,1-5H3,(H2,28,29,34)/t16-,17+,24+/m1/s1	C26H33FN4O5	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	500.563	PGRNYZHGQKBFKV-KCYKTTMJSA-N		chebi:24995		lincs	LSM-34220;	;formula	C26H33FN4O5
chebi:15744		chebi:10511	chebi:14082	chebi:23543		dTDP-4-dehydro-6-deoxy-L-mannose		PSXWNITXWWECNY-WPTIAVDBSA-N	dTDP-4-dehydro-6-deoxy-L-mannose	dTDP-4-oxo-L-rhamnose	C16H24N2O15P2	thymidine 5'-[3-(6-deoxy-L-lyxo-hexopyranosyl-4-ulose) dihydrogen diphosphate]	C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O	InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,12+,13+,15?/m0/s1	dTDP-4-oxo-6-deoxy-L-mannose	546.31376				kegg	C00688;	;formula	C16H24N2O15P2
chebi:28932		chebi:6361	chebi:20810		laetisaric acid		(8R,9Z,12Z)-8-hydroxy-9,12-octadecadienoic acid	(8R)-8-hydroxylinoleic acid	Laetisaric acid	C18H32O3	UKRXAPMQXXXXTD-QMEIEYGNSA-N	CCCCC\\C=C/C\\C=C/[C@H](O)CCCCCCC(O)=O	(R,Z,Z)-hydroxyoctadeca-9,12-dienoic acid	296.44490	laetisaric acid	(9Z,12Z)-(8R)-hydroxyoctadeca-9,12-dienoic acid	InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h6-7,11,14,17,19H,2-5,8-10,12-13,15-16H2,1H3,(H,20,21)/b7-6-,14-11-/t17-/m0/s1	(8R,9Z,12Z)-8-hydroxyoctadeca-9,12-dienoic acid	sporogenic factor PsiB		chebi:15904	chebi:59202	chebi:24654	chebi:26208		knapsack	C00000398;	;pmid	19286665	17774004;	;formula	C18H32O3;	;reaxys	4809212
chebi:109814				2-[(3,5-dimethyl-4-isoxazolyl)methylthio]-3-prop-2-enyl-6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-b]pyrimidin-4-one		CC1=C(C(=NO1)C)CSC2=NC3=C(C4=C(S3)CCCCC4)C(=O)N2CC=C	C20H23N3O2S2	401.548	RBTURZSCIGSYAQ-UHFFFAOYSA-N	InChI=1S/C20H23N3O2S2/c1-4-10-23-19(24)17-14-8-6-5-7-9-16(14)27-18(17)21-20(23)26-11-15-12(2)22-25-13(15)3/h4H,1,5-11H2,2-3H3				lincs	LSM-21242;	;formula	C20H23N3O2S2
chebi:107329				1,3-benzodioxol-5-yl-[2-(phenylmethylthio)-4,5-dihydroimidazol-1-yl]methanone		InChI=1S/C18H16N2O3S/c21-17(14-6-7-15-16(10-14)23-12-22-15)20-9-8-19-18(20)24-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2	IDOWHJAEOZFCIO-UHFFFAOYSA-N	C18H16N2O3S	340.398	C1CN(C(=N1)SCC2=CC=CC=C2)C(=O)C3=CC4=C(C=C3)OCO4				lincs	LSM-18683;	;formula	C18H16N2O3S
chebi:107311				4-[[(5-methyl-3-isoxazolyl)amino]methylidene]-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione		413.350	InChI=1S/C21H14F3N3O3/c1-12-9-18(26-30-12)25-11-17-15-7-2-3-8-16(15)19(28)27(20(17)29)14-6-4-5-13(10-14)21(22,23)24/h2-11H,1H3,(H,25,26)	C21H14F3N3O3	FDYWWOBXWBUXPF-UHFFFAOYSA-N	CC1=CC(=NO1)NC=C2C3=CC=CC=C3C(=O)N(C2=O)C4=CC=CC(=C4)C(F)(F)F				lincs	LSM-18665;	;formula	C21H14F3N3O3
chebi:43963				(2S,3S,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol		163.17176	InChI=1S/C6H13NO4/c8-2-3-1-7-6(11)5(10)4(3)9/h3-11H,1-2H2/t3-,4-,5+,6+/m1/s1	(2S,3S,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol	[H]OC([H])([H])[C@@]1([H])C([H])([H])N([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]	(2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-HYDROXYMETHYL-PIPERIDINE	C6H13NO4	BHOYFRIRWXBNHP-ZXXMMSQZSA-N				pdbechem	MNM;	;formula	C6H13NO4
chebi:52082				pibenzimol		4-(5-(4-Methyl-1-piperazinyl)(2,5'-bi-1H-benzimidazol)-2'-yl)phenol	424.49770	4-[5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazol-2'-yl]phenol	C25H24N6O	p-(5-(5-(4-Methyl-1-piperazinyl)-2-benzimidazolyl)-2-benzimidazolyl)phenol	InChI=1S/C25H24N6O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29)	Bisbenzimidazole	INAAIJLSXJJHOZ-UHFFFAOYSA-N	CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2nc([nH]c2c1)-c1ccc(O)cc1	HOECHST 33258	Hoe-33258				beilstein	6355761;	;cas	23491-44-3;	;formula	C25H24N6O
chebi:112934				2-[[[3-(2,5-dioxo-1-pyrrolidinyl)phenyl]-oxomethyl]amino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide		ZCUCCDVVNGGAQN-UHFFFAOYSA-N	InChI=1S/C20H19N3O4S/c1-21-19(27)17-13-6-3-7-14(13)28-20(17)22-18(26)11-4-2-5-12(10-11)23-15(24)8-9-16(23)25/h2,4-5,10H,3,6-9H2,1H3,(H,21,27)(H,22,26)	C20H19N3O4S	397.449	CNC(=O)C1=C(SC2=C1CCC2)NC(=O)C3=CC(=CC=C3)N4C(=O)CCC4=O		chebi:48470		lincs	LSM-24344;	;formula	C20H19N3O4S
chebi:114374				3-oxo-N-(4-phenylphenyl)-2,4-dihydro-1H-pyrido[1,2-a]benzimidazole-4-carboxamide		InChI=1S/C24H19N3O2/c28-21-14-15-27-20-9-5-4-8-19(20)26-23(27)22(21)24(29)25-18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,22H,14-15H2,(H,25,29)	381.427	C1CN2C3=CC=CC=C3N=C2C(C1=O)C(=O)NC4=CC=C(C=C4)C5=CC=CC=C5	C24H19N3O2	XRWGYQMLQJIEFL-UHFFFAOYSA-N				lincs	LSM-25834;	;formula	C24H19N3O2
chebi:92691				N-[1-(2,6-difluorophenyl)sulfonyl-4-piperidinyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide		C1CN(CCC1NS(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=C(C=CC=C4F)F	C19H20F2N2O6S2	ZBWKUXSCHRYUKC-UHFFFAOYSA-N	474.502	InChI=1S/C19H20F2N2O6S2/c20-15-2-1-3-16(21)19(15)31(26,27)23-8-6-13(7-9-23)22-30(24,25)14-4-5-17-18(12-14)29-11-10-28-17/h1-5,12-13,22H,6-11H2		chebi:35358		lincs	LSM-2871;	;formula	C19H20F2N2O6S2
chebi:53374				gamma-poly(L-glutamic acid) macromolecule		H2O.(C5H7NO3)n	alpha-L-Glutamic acid polymer	poly(L-glutamicacid)	PLGA	Poly(alpha-L-glutamic acid)	poly(L-glutamic acid)	Polyglutamic acid	Poly-L-glutamate	Glutamic acid polymer	gamma-poly(L-glutamic acid)		chebi:53373		cas	25513-46-6;	;formula	H2O.(C5H7NO3)n
chebi:63098				N-\{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl\}-80-(indol-3-yl)-77-oxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73-tetracosaoxa-76-azaoctacontan-1-amide		C74H128N6O31	InChI=1S/C74H128N6O31/c75-73(83)68(9-3-4-14-77-74(84)69-11-12-72(111-69)80(85)86)79-71(82)13-16-87-18-20-89-22-24-91-26-28-93-30-32-95-34-36-97-38-40-99-42-44-101-46-48-103-50-52-105-54-56-107-58-60-109-62-63-110-61-59-108-57-55-106-53-51-104-49-47-102-45-43-100-41-39-98-37-35-96-33-31-94-29-27-92-25-23-90-21-19-88-17-15-76-70(81)10-5-6-65-64-78-67-8-2-1-7-66(65)67/h1-2,7-8,11-12,64,68,78H,3-6,9-10,13-63H2,(H2,75,83)(H,76,81)(H,77,84)(H,79,82)	PSAYQUYDLXHOFL-UHFFFAOYSA-N	1597.82970	NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12	N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-80-(1H-indol-3-yl)-77-oxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73-tetracosaoxa-76-azaoctacontan-1-amide		chebi:29347	chebi:46774		pmid	21944756;	;formula	C74H128N6O31
chebi:9615				Tolazoline hydrochloride		Tolazoline hydrochloride	Priscoline (TN)	C10H12N2.HCl				cas	59-97-2;	;kegg	D00997;	;formula	C10H12N2.HCl
chebi:125278				2-[[(8-methoxy-1,8-dioxooctyl)hydrazinylidene]methyl]benzoic acid		COC(=O)CCCCCCC(=O)NN=CC1=CC=CC=C1C(=O)O	XXOJFDXWTRAJPB-UHFFFAOYSA-N	C17H22N2O5	334.368	InChI=1S/C17H22N2O5/c1-24-16(21)11-5-3-2-4-10-15(20)19-18-12-13-8-6-7-9-14(13)17(22)23/h6-9,12H,2-5,10-11H2,1H3,(H,19,20)(H,22,23)		chebi:22723		lincs	LSM-36749;	;formula	C17H22N2O5
chebi:59195				7-chloro-alpha,beta-didehydrotryptophan		N\\C(=C/c1c[nH]c2c(Cl)cccc12)C(O)=O	C11H9ClN2O2	WPILHRVTMVNLNE-WTKPLQERSA-N	InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-5,14H,13H2,(H,15,16)/b9-4-	(2Z)-2-amino-3-(7-chloro-1H-indol-3-yl)acrylic acid	236.65400				formula	C11H9ClN2O2
chebi:52415				6-methylenecyclohexa-2,4-dienimine		105.13720	6-methylene-2,4-cyclohexadien-1-imine	6-methylenecyclohexa-2,4-dienylideneamine	InChI=1S/C7H7N/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H2	aza-ortho-xylylene	C=C1C=CC=CC1=N	JTRAPHDTVNJQPR-UHFFFAOYSA-N	6-methylidenecyclohexa-2,4-dien-1-imine	C7H7N		chebi:52413		cas	64372-87-8;	;formula	C7H7N
chebi:99631				3-(4-chlorophenyl)-1-[(2R,3R)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea		C24H33Cl2N3O3	482.444	C[C@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@H](CN(C)C(=O)NC2=CC=C(C=C2)Cl)OC	REZGKQRSIIUNQT-STSQHVNTSA-N	InChI=1S/C24H33Cl2N3O3/c1-17(13-29(18(2)16-30)14-19-7-5-6-8-22(19)26)23(32-4)15-28(3)24(31)27-21-11-9-20(25)10-12-21/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,27,31)/t17-,18+,23+/m1/s1				lincs	LSM-11010;	;formula	C24H33Cl2N3O3
chebi:67444				ananolignan G		530.56360	OHMVGFVPDINACF-XKEUNKRLSA-N	C28H34O10	CCC(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2-c2c1cc1OCOc1c2OC	(5R,6S,7R,8R)-5-acetoxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl propionate	InChI=1S/C28H34O10/c1-9-20(30)38-24-14(3)13(2)23(37-15(4)29)16-10-18(31-5)25(32-6)27(33-7)21(16)22-17(24)11-19-26(28(22)34-8)36-12-35-19/h10-11,13-14,23-24H,9,12H2,1-8H3/t13-,14+,23+,24+/m0/s1		chebi:35618	chebi:36243	chebi:47622		pmid	21381710;	;formula	C28H34O10;	;reaxys	21534263
chebi:102154				LSM-13513		SPQKGDIXEATJCL-ZQRMPTRQSA-N	COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C=CC4=CC=CC=C4)[C@@H]2N1C(=O)C5CCCC5)CO	InChI=1S/C27H30N2O5/c1-34-27(33)24-21(16-30)20-15-28-22(23(20)29(24)26(32)18-9-5-6-10-18)14-13-19(25(28)31)12-11-17-7-3-2-4-8-17/h2-4,7-8,11-14,18,20-21,23-24,30H,5-6,9-10,15-16H2,1H3/t20-,21-,23+,24-/m0/s1	C27H30N2O5	462.539		chebi:51569		lincs	LSM-13513;	;formula	C27H30N2O5
chebi:121189				1-(3,4-dimethoxy-2-methylphenyl)-2-(3,4-dimethoxyphenyl)ethanone		InChI=1S/C19H22O5/c1-12-14(7-9-17(22-3)19(12)24-5)15(20)10-13-6-8-16(21-2)18(11-13)23-4/h6-9,11H,10H2,1-5H3	AIAUBLZIUFOPKQ-UHFFFAOYSA-N	330.376	C19H22O5	CC1=C(C=CC(=C1OC)OC)C(=O)CC2=CC(=C(C=C2)OC)OC				lincs	LSM-32632;	;formula	C19H22O5
chebi:126022				1-[(8R,9S,10R)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone		InChI=1S/C29H33N3O3/c1-35-25-10-8-23(9-11-25)22-4-6-24(7-5-22)29-26-19-31(16-2-3-17-32(26)27(29)20-33)28(34)18-21-12-14-30-15-13-21/h4-15,26-27,29,33H,2-3,16-20H2,1H3/t26-,27-,29-/m0/s1	C29H33N3O3	GNCMCFQFNIRUHR-YCVJPRETSA-N	471.592	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)CC5=CC=NC=C5				lincs	LSM-37589;	;formula	C29H33N3O3
chebi:62075				(S)-3-hydroxyhexanoyl-CoA(4-)		C27H42N7O18P3S	3-OH-hexanoyl-CoA(4-)	VAAHKRMGOFIORX-IKTBLOROSA-J	(3S)-hydroxyhexanoyl-CoA	(S)-3-hydroxyhexanoyl-coenzyme A(4-)	InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t15-,16+,20+,21+,22-,26+/m0/s1	3-hydroxyhexanoyl-CoA(4-)	877.64500	CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	OH-hexanoyl-CoA(4-)		chebi:58342		formula	C27H42N7O18P3S
chebi:118044				N-[2-[(2R,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide		UXNIMKIHWHNNEY-PVAVHDDUSA-N	InChI=1S/C18H25FN2O5S/c19-13-2-1-3-15(10-13)27(24,25)21-16-7-6-14(26-17(16)11-22)8-9-20-18(23)12-4-5-12/h1-3,10,12,14,16-17,21-22H,4-9,11H2,(H,20,23)/t14-,16+,17+/m1/s1	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)C2CC2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	400.467	C18H25FN2O5S				lincs	LSM-29493;	;formula	C18H25FN2O5S
chebi:53540				poly(ethene-1,2-diyl) macromolecule		poly(ethene-1,2-diyl)	polyacetylene	(C2H2)n	polyvinylene	poly(vinylene)				beilstein	9186008	8475681;	;cas	25067-58-7;	;formula	(C2H2)n
chebi:99861				N-[(2R,3S,6S)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		C21H29ClN2O5	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC=CC=C2Cl)CO)NC(=O)C3CCOCC3	FKDHCSBIQDWEMT-WDSOQIARSA-N	424.919	InChI=1S/C21H29ClN2O5/c22-17-4-2-1-3-15(17)12-23-20(26)11-16-5-6-18(19(13-25)29-16)24-21(27)14-7-9-28-10-8-14/h1-4,14,16,18-19,25H,5-13H2,(H,23,26)(H,24,27)/t16-,18-,19-/m0/s1				lincs	LSM-11240;	;formula	C21H29ClN2O5
chebi:46965				(2R,3S)-2-aminooctadec-4-ene-1,3-diol		InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/t17-,18+/m1/s1	(2R,3S)-2-aminooctadec-4-ene-1,3-diol	[H]C(CCCCCCCCCCCCC)=C([H])[C@H](O)[C@H](N)CO	C18H37NO2	299.49192	WWUZIQQURGPMPG-MSOLQXFVSA-N		chebi:46964		beilstein	8112208;	;reaxys	8112208;	;formula	C18H37NO2
chebi:28821		chebi:21491	chebi:12539	chebi:7348		piperine		1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)-2,4-pentadienoyl]piperidine	285.33770	1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]piperidine	1-piperoylpiperidine	InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+	N-[(E,E)-Piperoyl]piperidine	(E,E)-1-piperoylpiperidine	C17H19NO3	1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]piperidine	O=C(\\C=C\\C=C\\c1ccc2OCOc2c1)N1CCCCC1	MXXWOMGUGJBKIW-YPCIICBESA-N	1-Piperoyl-piperidine	Piperine		chebi:37622		wikipedia	Piperine;	;beilstein	90741;	;kegg	C03882;	;hmdb	HMDB29377;	;formula	C17H19NO3;	;gmelin	341351;	;cas	94-62-2;	;pmid	10575373	19110999	25645812	18639606	8347144	24272201	15531295;	;knapsack	C00002065;	;reaxys	90741
chebi:87145				(Z)-N-hydroxy-11-methyldodec-2-enamide		InChI=1S/C13H25NO2/c1-12(2)10-8-6-4-3-5-7-9-11-13(15)14-16/h9,11-12,16H,3-8,10H2,1-2H3,(H,14,15)/b11-9-	C22	YXYPSYDCUBSOOB-LUAWRHEFSA-N	C13H25NO2	227.344	(2Z)-N-hydroxy-11-methyldodec-2-enamide	CC(CCCCCCC/C=C\\C(=O)NO)C		chebi:51751	chebi:24650		formula	C13H25NO2
chebi:27571		chebi:20097	chebi:1567		3'-ketolactose		340.28060	InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-5,7-15,17-20H,1-2H2/t3-,4-,5+,7-,8-,9-,10-,11-,12+/m1/s1	4-O-beta-D-xylo-hexopyranosyl-3-ulose-beta-D-glucopyranose	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)C(=O)[C@H]1O	3'-dehydro-beta-D-galactosyl-beta-D-glucopyranoside	HKKHTABTHSUDBP-WMIWJMKMSA-N	3'-ketolactose	3-ketolactose	C12H20O11				kegg	C05403	G10531;	;hmdb	HMDB01030;	;formula	C12H20O11;	;reaxys	1690719;	;metacyc	3-KETOLACTOSE;	;pmid	1525786
chebi:2233				6-phospho-beta-D-glucosyl-(1->4)-beta-D-glucose		6-Phospho-beta-D-glucosyl-(1,4)-D-glucose	InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1	ITPHOIFCAFNCLL-QRZGKKJRSA-N	OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O	C12H23O14P	beta-D-cellobiose 6'-phosphate	422.27638	4-O-(6-O-phosphono-beta-D-glucopyranosyl)-beta-D-glucopyranose	Cellobiose 6-phosphate	6-O-phosphono-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose		chebi:17888		kegg	G10518	C04534;	;metacyc	CPD-507;	;formula	C12H23O14P
chebi:50068				stemod-13(17)-ene		C20H32	InChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17-,19-,20+/m0/s1	272.46808	(4aS,6aS,8S,11aR,11bS)-4,4,11b-trimethyl-9-methylenetetradecahydro-8,11a-methanocyclohepta[a]naphthalene	stemod-13(17)-ene	GNNRCBBKCVNPSC-VDWQKOAOSA-N	[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]11CCC(=C)[C@@H](C2)C1	(4aS,6aS,8S,11aR,11bS)-4,4,11b-trimethyl-9-methylidenetetradecahydro-8,11a-methanocyclohepta[a]naphthalene				beilstein	10812290;	;kegg	C18224;	;formula	C20H32
chebi:131868				HPDHE(1-)		hydroperoxydocosahexaenoates	HPDHE anion	hydroperoxydocosahexaenoate	HPDHE anions		chebi:131864		
chebi:86620				4-(1-hydroxypropyl)-2-methoxy-6-(2-methoxy-4-propylphenoxy)phenol		C20H26O5	MLNUAYKOTJMMJG-UHFFFAOYSA-N	346.41740	CCCc1ccc(Oc2cc(cc(OC)c2O)C(O)CC)c(OC)c1	InChI=1S/C20H26O5/c1-5-7-13-8-9-16(17(10-13)23-3)25-19-12-14(15(21)6-2)11-18(24-4)20(19)22/h8-12,15,21-22H,5-7H2,1-4H3		chebi:35681	chebi:25235		formula	C20H26O5
chebi:55478				beta-GlcNAc-(1->4)-MurNAc-L-Ala-gamma-D-Glu-N(6)-(beta-D-Asp)-L-Lys-(D-Ala)2		InChI=1S/C43H71N9O23/c1-16(35(61)48-18(3)39(65)66)47-38(64)23(9-7-8-12-45-28(58)13-22(44)40(67)68)51-27(57)11-10-24(41(69)70)52-36(62)17(2)46-37(63)19(4)72-34-30(50-21(6)56)42(71)73-26(15-54)33(34)75-43-29(49-20(5)55)32(60)31(59)25(14-53)74-43/h16-19,22-26,29-34,42-43,53-54,59-60,71H,7-15,44H2,1-6H3,(H,45,58)(H,46,63)(H,47,64)(H,48,61)(H,49,55)(H,50,56)(H,51,57)(H,52,62)(H,65,66)(H,67,68)(H,69,70)/t16-,17+,18-,19-,22-,23+,24-,25-,26-,29-,30-,31-,32-,33-,34-,42?,43+/m1/s1	C43H71N9O23	UURVLNBFAKAOHX-TYUFIZCKSA-N	1082.07030	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O		chebi:17149		formula	C43H71N9O23
chebi:64509				oxapenam		C5H6NO2R	oxapenams	[*]C1[C@H]2OCCN2C1=O		chebi:35627		formula	C5H6NO2R
chebi:51936				cellTracker violet BMQC		334.20778	InChI=1S/C16H16BrNO2/c17-9-11-8-14(19)20-16-12-4-2-6-18-5-1-3-10(15(12)18)7-13(11)16/h7-8H,1-6,9H2	YUCQXFOKBWJOHN-UHFFFAOYSA-N	2,3,6,7-tetrahydro-9-bromomethyl-1H,5H-quinolizino(9,1-gh)coumarin	9-(bromomethyl)-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one	C16H16BrNO2	BrCc1cc(=O)oc2c3CCCN4CCCc(cc12)c34				formula	C16H16BrNO2
chebi:82106				Butonate		BKAQXYNWONVOAX-UHFFFAOYSA-N	327.52700	InChI=1S/C8H14Cl3O5P/c1-4-5-6(12)16-7(8(9,10)11)17(13,14-2)15-3/h7H,4-5H2,1-3H3	CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC	C8H14Cl3O5P		chebi:35748	chebi:50477		cas	126-22-7:;	;kegg	C18967	D03194;	;formula	C8H14Cl3O5P
chebi:27956		chebi:21279	chebi:21280	chebi:6210		L-dehydroascorbic acid		dehydroascorbic acid	(5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione	dehydro-L-ascorbic acid	C6H6O6	Dehydroascorbic acid	L-threo-2,3-hexodiulosonic acid, gamma-lactone	DHAA	L-Dehydroascorbic acid	[H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO	SBJKKFFYIZUCET-JLAZNSOCSA-N	oxidized ascorbic acid	oxidized vitamin C	InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1	L-threo-hexo-2,3-diulosono-1,4-lactone	L-Dehydroascorbate	174.10824		chebi:17242		beilstein	84277;	;kegg	C05422;	;gmelin	51038;	;formula	C6H6O6;	;cas	490-83-5;	;pmid	9506998	18813862	15013385	23543734;	;knapsack	C00007380;	;reaxys	84277
chebi:129386				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		545.670	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO	RZTDCHBKGWJHSA-ZTNZZFSWSA-N	C32H39N3O5	InChI=1S/C32H39N3O5/c1-22-18-35(23(2)21-36)32(38)28-17-26(33-31(37)16-24-8-6-5-7-9-24)12-15-29(28)40-30(22)20-34(3)19-25-10-13-27(39-4)14-11-25/h5-15,17,22-23,30,36H,16,18-21H2,1-4H3,(H,33,37)/t22-,23-,30+/m0/s1		chebi:22160		lincs	LSM-40937;	;formula	C32H39N3O5
chebi:111711				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		WMAXTMTUHGJOAC-QYWGDWMGSA-N	490.574	InChI=1S/C23H30N4O6S/c1-15-12-27(16(2)14-28)23(30)19-11-18(25-22(29)17-7-9-24-10-8-17)5-6-20(19)33-21(15)13-26(3)34(4,31)32/h5-11,15-16,21,28H,12-14H2,1-4H3,(H,25,29)/t15-,16-,21-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	C23H30N4O6S		chebi:25529		lincs	LSM-23125;	;formula	C23H30N4O6S
chebi:60961				(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid		CC\\C=C/C\\C=C/C=C/[C@H](CCCCCCCC(O)=O)OO	(10E,12Z,15Z)-(9S)-9-hydroperoxyoctadeca-10,12,15-trienoic acid	RWKJTIHNYSIIHW-MEBVTJQTSA-N	310.42840	9(S)-HpOTrE	C18H30O4	(9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid	InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,8-6-,14-11+/t17-/m1/s1	9(S)-HPOT	9(S)-HPOTE		chebi:63238		kegg	C16321;	;formula	C18H30O4;	;lipid_maps_instance	LMFA02000018;	;cas	111004-08-1;	;pmid	11696374	15670154	17085514;	;reaxys	7138252
chebi:109727				3-[[2-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-1-oxoethyl]amino]-6-methyl-1H-indole-2-carboxylic acid methyl ester		InChI=1S/C22H24N4O5/c1-14-5-6-15-16(12-14)23-20(22(29)30-2)19(15)24-18(27)13-25-7-9-26(10-8-25)21(28)17-4-3-11-31-17/h3-6,11-12,23H,7-10,13H2,1-2H3,(H,24,27)	424.451	CC1=CC2=C(C=C1)C(=C(N2)C(=O)OC)NC(=O)CN3CCN(CC3)C(=O)C4=CC=CO4	TVUZUPRVECIGSD-UHFFFAOYSA-N	C22H24N4O5		chebi:46867		lincs	LSM-21155;	;formula	C22H24N4O5
chebi:61233				spermidine hydroxycinnamic acid conjugate		spermidine hydroxycinnamate conjugate	spermidine hydroxycinnamate conjugates	spermidine hydroxycinnamic acid conjugates	hydroxycinnamic acid spermidine	hydroxycinnamic acid spermidines		chebi:37622		
chebi:108861				4-[[[(2R,3R)-9-[[(4-fluoroanilino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C32H37FN4O6/c1-20-16-37(21(2)19-38)30(39)15-24-14-27(35-32(42)34-26-10-8-25(33)9-11-26)12-13-28(24)43-29(20)18-36(3)17-22-4-6-23(7-5-22)31(40)41/h4-14,20-21,29,38H,15-19H2,1-3H3,(H,40,41)(H2,34,35,42)/t20-,21-,29+/m1/s1	C32H37FN4O6	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	592.659	KTBFUFCVUDUHMK-RLCGNTSFSA-N				lincs	LSM-20260;	;formula	C32H37FN4O6
chebi:118343				1-(2,5-difluorophenyl)-3-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]urea		GELVUGAWQDMXAC-SCWSEQNSSA-N	InChI=1S/C22H27F2N3O5S/c1-14-3-2-4-17(11-14)33(30,31)27-19-8-6-16(32-21(19)13-28)9-10-25-22(29)26-20-12-15(23)5-7-18(20)24/h2-5,7,11-12,16,19,21,27-28H,6,8-10,13H2,1H3,(H2,25,26,29)/t16-,19+,21-/m0/s1	CC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCNC(=O)NC3=C(C=CC(=C3)F)F	C22H27F2N3O5S	483.531				lincs	LSM-29792;	;formula	C22H27F2N3O5S
chebi:99741				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-[oxo(2-pyrazinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide		458.484	InChI=1S/C23H27FN4O5/c24-16-3-1-15(2-4-16)10-27-22(30)9-18-5-6-20-21(33-18)14-32-13-17(29)12-28(20)23(31)19-11-25-7-8-26-19/h1-4,7-8,11,17-18,20-21,29H,5-6,9-10,12-14H2,(H,27,30)/t17-,18-,20-,21+/m0/s1	C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=NC=CN=C3)O)O[C@@H]1CC(=O)NCC4=CC=C(C=C4)F	C23H27FN4O5	AVCDQRNGDYLZTC-JYAXBFRTSA-N		chebi:37622		lincs	LSM-11120;	;formula	C23H27FN4O5
chebi:92203				10-(3-aminopropyl)-3,4-dimethyl-9-acridinone		CFPDEQBPNROZDC-UHFFFAOYSA-N	InChI=1S/C18H20N2O/c1-12-8-9-15-17(13(12)2)20(11-5-10-19)16-7-4-3-6-14(16)18(15)21/h3-4,6-9H,5,10-11,19H2,1-2H3	CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3N2CCCN)C	C18H20N2O	280.365				lincs	LSM-2244;	;formula	C18H20N2O
chebi:64390				N-hexanoylglycine		N-(1-oxohexyl)glycine	Hexanoylglycine	N-hexanoylglycine	N-caproylglycine	n-Hexanoylglycine	InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)	UPCKIPHSXMXJOX-UHFFFAOYSA-N	C8H15NO3	173.20960	Caproylglycine	CCCCCC(=O)NCC(O)=O		chebi:16180		hmdb	HMDB00701;	;formula	C8H15NO3;	;cas	24003-67-6;	;patent	EP517371	US4757066	EP580409	EP572167	EP415598	US5559092	US5238917	EP226304	US5112863;	;pmid	22770225	17190852;	;reaxys	1773416
chebi:113128				4-methyl-N-[[4-oxo-4-(2-pyridinylamino)butan-2-ylidene]amino]benzamide		C17H18N4O2	VJUWYHDXCCBIJU-UHFFFAOYSA-N	InChI=1S/C17H18N4O2/c1-12-6-8-14(9-7-12)17(23)21-20-13(2)11-16(22)19-15-5-3-4-10-18-15/h3-10H,11H2,1-2H3,(H,21,23)(H,18,19,22)	CC1=CC=C(C=C1)C(=O)NN=C(C)CC(=O)NC2=CC=CC=N2	310.351		chebi:22723		lincs	LSM-24538;	;formula	C17H18N4O2
chebi:112893				N-[2-[4-(2-methoxyphenyl)-1-piperazinyl]-2-(3-pyridinyl)ethyl]-2-thiophenesulfonamide		COC1=CC=CC=C1N2CCN(CC2)C(CNS(=O)(=O)C3=CC=CS3)C4=CN=CC=C4	458.600	C22H26N4O3S2	InChI=1S/C22H26N4O3S2/c1-29-21-8-3-2-7-19(21)25-11-13-26(14-12-25)20(18-6-4-10-23-16-18)17-24-31(27,28)22-9-5-15-30-22/h2-10,15-16,20,24H,11-14,17H2,1H3	WWGQVTLXWGTPSN-UHFFFAOYSA-N				lincs	LSM-24303;	;formula	C22H26N4O3S2
chebi:69036				(-)-Cereoaldomine		C[C@@H]1OC2=C(C(=O)C(=N)c3c(O)c(O)cc(C=O)c23)C1(C)C	LCSBVTRDUJHTLY-LURJTMIESA-N	InChI=1S/C16H15NO5/c1-6-16(2,3)11-14(21)12(17)10-9(15(11)22-6)7(5-18)4-8(19)13(10)20/h4-6,17,19-20H,1-3H3/t6-/m0/s1	(2S)-6,7-Dihydroxy-5-imino-2,3,3-trimethyl-4-oxo-2,3,4,5-tetrahydronaphtho[1,2-b]furan-9-carbaldehyde	C16H15NO5	301.29400				chemspider	26647992;	;pmid	21923104;	;formula	C16H15NO5
chebi:45445				N-[(3R,4R)-4-\{[(4-\{[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxyphenyl]carbonyl\}phenyl)carbonyl]amino\}azepan-3-yl]isonicotinamide		N-[(3R,4R)-4-{[(4-{[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxyphenyl]carbonyl}phenyl)carbonyl]amino}azepan-3-yl]pyridine-4-carboxamide	InChI=1S/C33H39N5O4/c1-33(2)14-4-18-38(21-33)25-10-11-29(39)26(19-25)30(40)22-6-8-23(9-7-22)31(41)36-27-5-3-15-35-20-28(27)37-32(42)24-12-16-34-17-13-24/h6-13,16-17,19,27-28,35,39H,3-5,14-15,18,20-21H2,1-2H3,(H,36,41)(H,37,42)/t27-,28-/m1/s1	[H]Oc1c([H])c([H])c(c([H])c1C(=O)c1c([H])c([H])c(c([H])c1[H])C(=O)N([H])[C@]1([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])[C@@]1([H])N([H])C(=O)c1c([H])c([H])nc([H])c1[H])N1C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]	C33H39N5O4	AHKNXDNYSCVWET-VSGBNLITSA-N	569.69406	N-[4-({4-[5-(3,3-DIMETHYLPIPERIDIN-1-YL)-2-HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE				pdbechem	R96;	;formula	C33H39N5O4
chebi:82504				4-Nitrobiphenyl		[O-][N+](=O)c1ccc(cc1)-c1ccccc1	C12H9NO2	BAJQRLZAPXASRD-UHFFFAOYSA-N	InChI=1S/C12H9NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H	199.20540	4-Nitro-1,1'-biphenyl				cas	92-93-3;	;kegg	C19473;	;formula	C12H9NO2
chebi:91419				4-(2-methyl-3-propan-2-yl-4-imidazolyl)-N-(4-methylsulfonylphenyl)-2-pyrimidinamine		C18H21N5O2S	WJRRGYBTGDJBFX-UHFFFAOYSA-N	InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)	CC1=NC=C(N1C(C)C)C2=NC(=NC=C2)NC3=CC=C(C=C3)S(=O)(=O)C	371.458		chebi:35358		lincs	LSM-1159;	;formula	C18H21N5O2S
chebi:69587				Paeonenoide C		442.63070	[H][C@@]12CC(=C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(O)[C@]3([H])CC[C@@]12C)C(O)=O	VIDISXWZNJLDBI-IDEZQVRVSA-N	C28H42O4	InChI=1S/C28H42O4/c1-17-8-13-28(23(30)31)15-14-25(3)18(19(28)16-17)6-7-20-24(2)11-10-22(29)27(5,32)21(24)9-12-26(20,25)4/h6,19-22,29,32H,1,7-16H2,2-5H3,(H,30,31)/t19-,20+,21+,22-,24+,25+,26+,27+,28-/m0/s1		chebi:26878		pmid	21954959;	;formula	C28H42O4
chebi:115352				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C28H38N4O4	494.627	InChI=1S/C28H38N4O4/c1-19-15-32(16-21-10-12-29-13-11-21)20(2)18-36-25-9-8-23(30-27(33)22-6-5-7-22)14-24(25)28(34)31(3)17-26(19)35-4/h8-14,19-20,22,26H,5-7,15-18H2,1-4H3,(H,30,33)/t19-,20+,26+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=NC=C4	SPHXOOCVMGXZSD-GOHWNWGWSA-N		chebi:24995		lincs	LSM-26809;	;formula	C28H38N4O4
chebi:120042				5-methyl-7-(trifluoromethyl)-2-thiazolo[4,5-b]pyridinamine		CC1=NC2=C(C(=C1)C(F)(F)F)SC(=N2)N	233.215	C8H6F3N3S	MIHOXIANEPXGEH-UHFFFAOYSA-N	InChI=1S/C8H6F3N3S/c1-3-2-4(8(9,10)11)5-6(13-3)14-7(12)15-5/h2H,1H3,(H2,12,13,14)				lincs	LSM-31485;	;formula	C8H6F3N3S
chebi:119479				N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide		C28H35N3O6S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	InChI=1S/C28H35N3O6S/c1-20-17-31(21(2)19-32)38(34,35)27-7-6-23(5-4-22-8-12-29-13-9-22)16-25(27)37-26(20)18-30(3)28(33)24-10-14-36-15-11-24/h6-9,12-13,16,20-21,24,26,32H,10-11,14-15,17-19H2,1-3H3/t20-,21+,26-/m0/s1	RQONCHIHFCKYAZ-UZINWLIJSA-N	541.661		chebi:35618		lincs	LSM-30927;	;formula	C28H35N3O6S
chebi:76243				ferrous ammonium sulfate (anhydrous)		Ammonium ferrous sulfate	IMBKASBLAKCLEM-UHFFFAOYSA-L	Ammonium iron(II) sulfate	Diammonium iron sulfate	Diammonium ferrous sulfate	Ferrous ammonium sulfate	Ferrous ammonium sulphate	FeH8N2O8S2	InChI=1S/Fe.2H3N.2H2O4S/c;;;2*1-5(2,3)4/h;2*1H3;2*(H2,1,2,3,4)/q+2;;;;/p-2	ammonium iron(2+) sulfate	284.04700	Ammonium iron sulfate	[NH4+].[NH4+].[Fe++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O	Mohr's salt	Ferrous diammonium disulfate	Ammonium iron sulfate (2:2:1)				cas	10045-89-3;	;wikipedia	Ammonium_iron(II)_sulfate;	;pmid	22972036;	;formula	FeH8N2O8S2;	;reaxys	13163104
chebi:128649				1-[[(3S,9R,10S)-16-[[(4-fluoroanilino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		629.764	InChI=1S/C33H48FN5O6/c1-21(2)35-33(43)38(6)19-30-22(3)18-39(23(4)20-40)31(41)28-17-27(37-32(42)36-26-12-10-25(34)11-13-26)14-15-29(28)45-24(5)9-7-8-16-44-30/h10-15,17,21-24,30,40H,7-9,16,18-20H2,1-6H3,(H,35,43)(H2,36,37,42)/t22-,23+,24-,30-/m0/s1	DHTRKFATNYGVIW-PUMORYBASA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	C33H48FN5O6		chebi:24995		lincs	LSM-40203;	;formula	C33H48FN5O6
chebi:37783				organosulfinic acid		65.07200	organosulfinic acid	sulfinic acids	HO2SR	OS([*])=O	organosulfinic acids				formula	HO2SR
chebi:31967				pelargonidin 3-O-beta-D-glucoside		Pelargonidin 3-glucoside	callistephin	Pelargonidin 3-O-glucoside	C21H21O10	InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1	3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride	3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium chloride	ABVCUBUIXWJYSE-GQUPQBGVSA-O	Pelargonidin-3-glucopyranoside	433.38544	3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4'-hydroxyflavylium	Pelargonidin-3-glucoside	Pelargonidin 3-O-beta-D-glucoside	OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O		chebi:22798	chebi:71583		wikipedia	Callistephin;	;cas	18466-51-8;	;kegg	C12137;	;formula	C21H21O10;	;lipid_maps_instance	LMPK12010016;	;beilstein	3919123	1672351;	;metacyc	PELARGONIDIN-3-GLUCOSIDE-CMPD;	;pmid	15656691;	;knapsack	C00006630;	;reaxys	3901091
chebi:109843				N-(4-acetylphenyl)-5-[(phenylthio)methyl]-2-furancarboxamide		C20H17NO3S	CC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(O2)CSC3=CC=CC=C3	NMONIVDHRRRWGP-UHFFFAOYSA-N	351.421	InChI=1S/C20H17NO3S/c1-14(22)15-7-9-16(10-8-15)21-20(23)19-12-11-17(24-19)13-25-18-5-3-2-4-6-18/h2-12H,13H2,1H3,(H,21,23)				lincs	LSM-21271;	;formula	C20H17NO3S
chebi:39579				5-benzyloxybenzylacyclouridine		OCCOCn1cc(Cc2cccc(OCc3ccccc3)c2)c(=O)[nH]c1=O	BBAU	InChI=1S/C21H22N2O5/c24-9-10-27-15-23-13-18(20(25)22-21(23)26)11-17-7-4-8-19(12-17)28-14-16-5-2-1-3-6-16/h1-8,12-13,24H,9-11,14-15H2,(H,22,25,26)	5-[3-(benzyloxy)benzyl]-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione	C21H22N2O5	5-Bbau	5-(m-benzyloxybenzyl)-1-(2'-hydroxyethoxymethyl)uracil	1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE	5-(benzyloxybenzyl)acyclouridine	CSXNPJKDZKLDET-UHFFFAOYSA-N	382.40980		chebi:46789	chebi:15734	chebi:59859		cas	82857-75-8;	;pdbechem	183;	;pmid	6744292	6231986	7104017;	;formula	C21H22N2O5;	;reaxys	4581951
chebi:129218				(6S,7R,8S)-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		UHEZHVIWXIFSSE-STROYTFGSA-N	484.519	InChI=1S/C29H25FN2O4/c1-36-24-14-6-20(7-15-24)3-2-19-4-8-21(9-5-19)28-25-16-31(17-27(34)32(25)26(28)18-33)29(35)22-10-12-23(30)13-11-22/h4-15,25-26,28,33H,16-18H2,1H3/t25-,26-,28-/m1/s1	COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F	C29H25FN2O4				lincs	LSM-40769;	;formula	C29H25FN2O4
chebi:83995				(S)-penconazole		1-[(2S)-2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole	C13H15Cl2N3	CCC[C@H](Cn1cncn1)c1ccc(Cl)cc1Cl	InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3/t10-/m1/s1	284.18400	WKBPZYKAUNRMKP-SNVBAGLBSA-N		chebi:83993		formula	C13H15Cl2N3
chebi:90973				(2S,3R)-glycopyrronium bromide		398.335	InChI=1S/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1/t17-,19-;/m1./s1	(3R)-3-{[(2S)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy}-1,1-dimethylpyrrolidin-1-ium bromide	[C@](C(O[C@H]1C[N+](CC1)(C)C)=O)(C2CCCC2)(C=3C=CC=CC3)O.[Br-]	VPNYRYCIDCJBOM-POCMBTLOSA-M	C19H28BrNO3		chebi:90972		reaxys	9826105;	;formula	C19H28BrNO3;	;pmid	22257577
chebi:87317				2-isopropyl-1,3-dioxolane		2-(1-Methylethyl)-1,3-dioxolane	116.15830	C6H12O2	2-(propan-2-yl)-1,3-dioxolane	CC(C)C1OCCO1	InChI=1S/C6H12O2/c1-5(2)6-7-3-4-8-6/h5-6H,3-4H2,1-2H3	SMYRHRFGKYUCFB-UHFFFAOYSA-N				cas	822-83-3;	;reaxys	102811;	;formula	C6H12O2
chebi:116170				4-[4-(3-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]morpholine		InChI=1S/C16H16F3N3O2/c1-23-12-4-2-3-11(9-12)13-10-14(16(17,18)19)21-15(20-13)22-5-7-24-8-6-22/h2-4,9-10H,5-8H2,1H3	YEQOIPOXVQAWPR-UHFFFAOYSA-N	C16H16F3N3O2	339.313	COC1=CC=CC(=C1)C2=CC(=NC(=N2)N3CCOCC3)C(F)(F)F				lincs	LSM-27626;	;formula	C16H16F3N3O2
chebi:59905				dopaminium(1+)		VYFYYTLLBUKUHU-UHFFFAOYSA-O	C8H12NO2	2-(3,4-dihydroxyphenyl)ethan-1-aminium	InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1	[NH3+]CCc1ccc(O)c(O)c1	dopaminium cation	154.18640	dopamine	2-(3,4-dihydroxyphenyl)ethanaminium				gmelin	328863;	;formula	C8H12NO2
chebi:101991				2-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(phenylmethyl)-1-triazolyl]ethyl]-3-oxanyl]benzenesulfonamide		C1C[C@H]([C@@H](O[C@H]1CCN2C=C(N=N2)CC3=CC=CC=C3)CO)NS(=O)(=O)C4=CC=CC=C4F	INJNPRWYOQJIJD-FCEUIQTBSA-N	InChI=1S/C23H27FN4O4S/c24-20-8-4-5-9-23(20)33(30,31)26-21-11-10-19(32-22(21)16-29)12-13-28-15-18(25-27-28)14-17-6-2-1-3-7-17/h1-9,15,19,21-22,26,29H,10-14,16H2/t19-,21-,22+/m1/s1	C23H27FN4O4S	474.550				lincs	LSM-13352;	;formula	C23H27FN4O4S
chebi:128004				N-ethyl-N-[[(2S,3S,4S)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide		386.461	InChI=1S/C22H27FN2O3/c1-3-25(21(27)14-28-2)12-19-22(20(13-26)24-19)17-6-4-15(5-7-17)16-8-10-18(23)11-9-16/h4-11,19-20,22,24,26H,3,12-14H2,1-2H3/t19-,20-,22+/m1/s1	C22H27FN2O3	CCN(C[C@@H]1[C@@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CC=C(C=C3)F)C(=O)COC	JTUOZIKDJHIQCB-SJBKTWHCSA-N				lincs	LSM-39560;	;formula	C22H27FN2O3
chebi:76341				3-aminopiperidine-2-one		C5H10N2O	cyclo-ornithine	YCCMTCQQDULIFE-UHFFFAOYSA-N	3-amino-2-piperidone	NC1CCCNC1=O	3-aminopiperidin-2-one	InChI=1S/C5H10N2O/c6-4-2-1-3-7-5(4)8/h4H,1-3,6H2,(H,7,8)	114.14570		chebi:77727		hmdb	HMDB00323;	;pmid	679477	6188612;	;formula	C5H10N2O;	;reaxys	108831
chebi:92665				1-[(4-phenylphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione		C1=CC=C(C=C1)C2=CC=C(C=C2)CN3C4=C(C=C(C=C4)OC(F)(F)F)C(=O)C3=O	InChI=1S/C22H14F3NO3/c23-22(24,25)29-17-10-11-19-18(12-17)20(27)21(28)26(19)13-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-12H,13H2	SPBGRXOPAXZSER-UHFFFAOYSA-N	397.347	C22H14F3NO3				lincs	LSM-2831;	;formula	C22H14F3NO3
chebi:28337		chebi:21566	chebi:7157		N-acetyl-N(6),N(6),O-tridemethylpuromycin 5'-phosphate		C21H26N7O9P	N-Acetyl-N6,N6,O-tridemethylpuromycin-5'-phosphate	N-acetyl-N6,N6,O-tridemethylpuromycin-5'-phosphate				kegg	C07028;	;formula	C21H26N7O9P
chebi:117663				4-chloro-N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		582.154	WPSSTONNMATWEF-WFQVPWNOSA-N	C28H40ClN3O6S	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CNC	InChI=1S/C28H40ClN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20+,21-,27-/m0/s1		chebi:24995		lincs	LSM-29112;	;formula	C28H40ClN3O6S
chebi:52305				7-benzylamino-4-nitrobenz-2-oxa-1,3-diazole		InChI=1S/C13H10N4O3/c18-17(19)11-7-6-10(12-13(11)16-20-15-12)14-8-9-4-2-1-3-5-9/h1-7,14H,8H2	GZFKJMWBKTUNJS-UHFFFAOYSA-N	7-nitro-N-(phenylmethyl)-2,1,3-benzoxadiazol-4-amine	C13H10N4O3	270.24350	[O-][N+](=O)c1ccc(NCc2ccccc2)c2nonc12				cas	18378-20-6;	;beilstein	1148439;	;formula	C13H10N4O3
chebi:70637				R-(-)-asimilobine		[H][C@]12Cc3ccccc3-c3c(OC)c(O)cc(CCN1)c23	C17H17NO2	InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m1/s1	NBDNEUOVIJYCGZ-CYBMUJFWSA-N	267.32240	(-)-(8R)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2-ol				cas	6871-21-2;	;formula	C17H17NO2
chebi:97791				4-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-N-[(2R,3S)-3-methoxy-2-methyl-4-[methyl(1,3-thiazol-2-ylmethyl)amino]butyl]benzenesulfonamide		C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@@H](CN(C)CC2=NC=CS2)OC	HDBUQVYPKWOJFH-GPMSIDNRSA-N	459.601	C20H30FN3O4S2	InChI=1S/C20H30FN3O4S2/c1-15(19(28-4)12-23(3)13-20-22-9-10-29-20)11-24(16(2)14-25)30(26,27)18-7-5-17(21)6-8-18/h5-10,15-16,19,25H,11-14H2,1-4H3/t15-,16-,19-/m1/s1		chebi:35358		lincs	LSM-9170;	;formula	C20H30FN3O4S2
chebi:106071				2-methoxy-N-(5-phenyl-1,2,4-thiadiazol-3-yl)benzamide		HEZFVZZTHXEKJK-UHFFFAOYSA-N	COC1=CC=CC=C1C(=O)NC2=NSC(=N2)C3=CC=CC=C3	311.360	C16H13N3O2S	InChI=1S/C16H13N3O2S/c1-21-13-10-6-5-9-12(13)14(20)17-16-18-15(22-19-16)11-7-3-2-4-8-11/h2-10H,1H3,(H,17,19,20)		chebi:22702		lincs	LSM-17432;	;formula	C16H13N3O2S
chebi:111635				N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	564.717	JWXWRTLQHUTWJR-RLPNJSHFSA-N	C32H44N4O5	InChI=1S/C32H44N4O5/c1-22-19-36(23(2)21-37)31(39)18-25-17-27(33-30(38)16-24-10-6-4-7-11-24)14-15-28(25)41-29(22)20-35(3)32(40)34-26-12-8-5-9-13-26/h4,6-7,10-11,14-15,17,22-23,26,29,37H,5,8-9,12-13,16,18-21H2,1-3H3,(H,33,38)(H,34,40)/t22-,23+,29-/m1/s1		chebi:22160		lincs	LSM-23049;	;formula	C32H44N4O5
chebi:35028				Trimethylolpropane triacrylate		296.316	TMPTA	C15H20O6	Trimethylolpropane triacrylate	2-Ethyl-2-(hydroxymethyl)-1,3-propanediol triacrylate	DAKWPKUUDNSNPN-UHFFFAOYSA-N	CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C	InChI=1S/C15H20O6/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3/h5-7H,1-3,8-11H2,4H3				cas	15625-89-5;	;kegg	C14537;	;formula	C15H20O6
chebi:47290				5-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine		5-(3,4-DICHLOROPHENYL)-6-METHYLPYRIMIDINE-2,4-DIAMINE	269.12946	C11H10Cl2N4	5-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine		chebi:23697		pdbechem	C2M;	;formula	C11H10Cl2N4
chebi:120130				2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		417.499	C22H31N3O5	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3	NQVHKOMHSOOYQX-MDNKFWRPSA-N	InChI=1S/C22H31N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-8,16,18-20,26H,9-15H2,1H3,(H,23,27)(H,24,28)/t16-,18+,19-,20+/m1/s1		chebi:22475		lincs	LSM-31573;	;formula	C22H31N3O5
chebi:94127				2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetic acid		CN(C1=CC=C(C=C1)OCC(=O)O)S(=O)(=O)C2=CC=C(C=C2)F	InChI=1S/C15H14FNO5S/c1-17(23(20,21)14-8-2-11(16)3-9-14)12-4-6-13(7-5-12)22-10-15(18)19/h2-9H,10H2,1H3,(H,18,19)	CNPBBBPVKAUJTA-UHFFFAOYSA-N	339.340	C15H14FNO5S		chebi:25384		lincs	LSM-4737;	;formula	C15H14FNO5S
chebi:59627				4-isopropyl-1-methylcyclohexane-1-hydroperoxide		SGYLMBSLEMLUSN-UHFFFAOYSA-N	CC(C)C1CCC(C)(CC1)OO	C10H20O2	1-methyl-4-(1-methylethyl)cyclohexyl hydroperoxide	172.26460	4-propan-2-yl-1-methylcyclohexyl hydroperoxide	InChI=1S/C10H20O2/c1-8(2)9-4-6-10(3,12-11)7-5-9/h8-9,11H,4-7H2,1-3H3		chebi:35924		pmid	20163165;	;formula	C10H20O2
chebi:19820				3',4',5'-trihydroxy-L-phenylalanine		(S)-2-amino-3-(3,4,5-trihydroxyphenyl)propanoic acid	L-3,4,5-TOPA	3',4',5'-trihydroxy-L-phenylalanine		chebi:24734		formula	
chebi:114408				1-[(5-bromo-2-thiophenyl)sulfonyl]-3-methylpiperidine		OPUFOLPIZQHECB-UHFFFAOYSA-N	324.260	CC1CCCN(C1)S(=O)(=O)C2=CC=C(S2)Br	InChI=1S/C10H14BrNO2S2/c1-8-3-2-6-12(7-8)16(13,14)10-5-4-9(11)15-10/h4-5,8H,2-3,6-7H2,1H3	C10H14BrNO2S2				lincs	LSM-25868;	;formula	C10H14BrNO2S2
chebi:117808				N-[[(3S,9S,10S)-16-[[4-(dimethylamino)-1-oxobutyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		C35H52N4O6	SDZYTDXKXKHZJE-GZNUUUAQSA-N	InChI=1S/C35H52N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-33(41)16-12-19-37(4)5)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)34(42)28-14-8-7-9-15-28/h7-9,14-15,17-18,21,25-27,32,40H,10-13,16,19-20,22-24H2,1-6H3,(H,36,41)/t25-,26-,27-,32+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	624.812		chebi:24995		lincs	LSM-29257;	;formula	C35H52N4O6
chebi:61753				beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta1-1Cer	GalNAc-GM1b	1525.59000	1510.558	GalNAc-isoGM1	C64H109N4O36R	(Gal)2 (GalNAc)2 (Glc)1 (Neu5Ac)1 (Cer)1	[C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@@H](O[C@@H]3[C@H]([C@H](O[C@@H]4[C@H](O)[C@H]([C@H](O[C@@H]5[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]5O)O)CO)O[C@@H]4CO)O)O[C@H](CO)[C@@H]3O)NC(C)=O)[C@@H]2O)CO)O[C@H]6[C@@H]([C@H]([C@@H](O)[C@H](O6)CO)O)NC(=O)C	beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	N-acetylgalactosaminyl GM1b	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl N-acetyl-beta-D-galactosaminyl-(1->4)-[5-acetyl-alpha-neuraminyl-(2->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucoside	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	IV(4)GalNAcGM1b		chebi:36542		kegg	G00167;	;pmid	25748038	11525808	8982115	7691804	2473071	2450092	7926015;	;formula	C64H109N4O36R
chebi:36442				4aH-xanthene		O1C2C=CC=CC2=Cc2ccccc12	4aH-xanthene	182.21790	C13H10O	InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9,12H	UKZBOPNPZRJVNI-UHFFFAOYSA-N		chebi:36440		formula	C13H10O
chebi:71438				alpha-KDN-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc		InChI=1S/C23H39NO19/c1-6(28)24-11-17(14(33)9(4-26)39-20(11)36)41-21-16(35)19(15(34)10(5-27)40-21)43-23(22(37)38)2-7(29)12(31)18(42-23)13(32)8(30)3-25/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/t7-,8+,9+,10+,11+,12+,13+,14+,15-,16+,17+,18+,19-,20+,21-,23-/m0/s1	C23H39NO19	633.55110	alpha-KDN-(2->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc	UOKYHGGASIPMNN-UYCGUTEDSA-N	deamino-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine	KDNalpha2-3Galbeta1-3GlcNAcbeta	3-deoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	[H][C@]1(O[C@@](C[C@H](O)[C@H]1O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	(6R)-3-deoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	KDNa2-3Galb1-3GlcNAcb				pmid	19443021	25568069;	;formula	C23H39NO19
chebi:53727				sulfamethoxydiazine		sulfametoxydiazine	COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1	Sulphamethoxydiazine	280.30300	2-Sulfanilamido-5-methoxypyrimidine	5-Methoxysulfadiazine	Solfametossidiazina	Sulfameter	InChI=1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)	Sulfamethoxypyrimidine	Sulfa-5-methoxypyrimidine	Sulphameter	Sulfamethoxine	GPTONYMQFTZPKC-UHFFFAOYSA-N	C11H12N4O3S	sulfametoxydiazinum	4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide	5-Methoxy-2-sulfanilamidopyrimidine	N(1)-(5-Methoxy-2-pyrimidinyl)sulfanilamide	4-Amino-N-(5-methoxy-2-pyrimidinyl)benzenesulfonamide	2-(4-Aminobenzenesulfonamido)-5-methoxypyrimidine	sulfametoxidiazina	2-Sulfanilamido-5-methoxypyrimidin	sulfamethoxidiazine		chebi:35358	chebi:87228		wikipedia	Sulfameter;	;cas	651-06-9;	;lincs	LSM-6683;	;kegg	D02517;	;formula	C11H12N4O3S;	;gmelin	2615207;	;beilstein	621130;	;patent	US3214335	DE1101428	BE633513;	;pmid	11431418;	;reaxys	621130
chebi:97860				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide		441.478	HQZJCXNXJWTAKA-DUCQWWKISA-N	C23H27N3O6	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CN=CC=C4	InChI=1S/C23H27N3O6/c1-30-13-22(29)26-15-4-5-19-17(7-15)18-8-16(31-20(12-27)23(18)32-19)9-21(28)25-11-14-3-2-6-24-10-14/h2-7,10,16,18,20,23,27H,8-9,11-13H2,1H3,(H,25,28)(H,26,29)/t16-,18-,20+,23+/m1/s1				lincs	LSM-9239;	;formula	C23H27N3O6
chebi:67384				pterolinus D		COC1=CC(=O)C2(OC2C1=O)C(C)C(O)c1ccc(OC)c(O)c1	InChI=1S/C17H18O7/c1-8(14(20)9-4-5-11(22-2)10(18)6-9)17-13(19)7-12(23-3)15(21)16(17)24-17/h4-8,14,16,18,20H,1-3H3	1-[1-hydroxy-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione	334.32060	C17H18O7	XGVFUXKEPNXXRI-UHFFFAOYSA-N		chebi:32955	chebi:3992	chebi:35618	chebi:35681		reaxys	21548615;	;formula	C17H18O7;	;pmid	21488654
chebi:63785				D-Glc-(1->6)-alpha-D-Gal-(1->2)-alpha-D-Glc-(1->3')-1,2-diacylglycerol		D-Glc-(1->6)-alpha-D-Gal-(1->2)-alpha-D-Glc-(1->3')-DG	3-{[D-glucopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->2)-alpha-D-glucopyranosyl]oxy}propane-1,2-diyl dialkanoate	D-glucosyl-(1->6)-alpha-D-galactosyl-(1->2)-alpha-D-glucosyl-(1->3')-1,2-diacylglycerol	C25H42O20	OC[C@H]1OC(OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OCC(COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	3-[D-glucosyl-(1->6)-alpha-D-galactosyl-(1->2)-alpha-D-glucosyl]-1,2-diacylglycerol	Glc1-6Galalpha1-2Glcalpha1-3'DG	1,2-diacyl-3-[D-glucosyl-(1->6)-alpha-D-galactosyl-(1->2)-alpha-D-glucosyl]-glycerol				pmid	21784785;	;formula	C25H42O20
chebi:16782		chebi:11036	chebi:18738		(S)-2-hydroxyglutarate(2-)		O[C@@H](CCC([O-])=O)C([O-])=O	(S)-2-hydroxyglutarate	146.09814	C5H6O5	InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1	(2S)-2-hydroxypentanedioate	HWXBTNAVRSUOJR-VKHMYHEASA-L		chebi:11596		beilstein	5257108;	;kegg	C03196;	;reaxys	5257108;	;formula	C5H6O5;	;metacyc	CPD-381
chebi:65703				cyathusal B		346.28830	C17H14O8	COc1c(O)c(O)c-2c(C(O)Oc3cc(\\C=C\\C)oc(=O)c-23)c1C=O	YLBKRHCXWXNKBF-ONEGZZNKSA-N	InChI=1S/C17H14O8/c1-3-4-7-5-9-11(17(22)24-7)12-10(16(21)25-9)8(6-18)15(23-2)14(20)13(12)19/h3-6,16,19-21H,1-2H3/b4-3+	6,9,10-trihydroxy-8-methoxy-1-oxo-3-[(1E)-prop-1-en-1-yl]-1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde		chebi:35618	chebi:18946	chebi:33855	chebi:37407		pmid	17511503;	;formula	C17H14O8;	;reaxys	11195426
chebi:100930				LSM-12303		InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21-,22-,23-/m1/s1	C25H35N3O6	C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC	YDHXSWOLXDIZHC-PQRDQUNWSA-N	473.563		chebi:24995		lincs	LSM-12303;	;formula	C25H35N3O6
chebi:98449				2-fluoro-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-5-(oxan-4-ylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CCOCC4	InChI=1S/C30H40FN3O5/c1-20-16-34(17-22-11-13-38-14-12-22)21(2)19-39-27-10-9-23(32-29(35)24-7-5-6-8-26(24)31)15-25(27)30(36)33(3)18-28(20)37-4/h5-10,15,20-22,28H,11-14,16-19H2,1-4H3,(H,32,35)/t20-,21+,28+/m0/s1	C30H40FN3O5	541.655	PDYFFKDIVHOONQ-BALWLHIASA-N		chebi:24995		lincs	LSM-9828;	;formula	C30H40FN3O5
chebi:67599				20(29)-lupene-1beta,3beta-diol		C30H50O2	lup-20(29)-ene-1beta,3beta-diol	InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23-,24+,25+,27+,28+,29+,30-/m0/s1	CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](O)C[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12	442.71680	3-epi-glochidiol	SWEUJTWPRYKNNX-AXLUDCLJSA-N				reaxys	6575512;	;formula	C30H50O2;	;pmid	21428418
chebi:84941				N-acetyl-9-O-acetyl-alpha-neuraminic acid		NYWZBRWKDRMPAS-CTAKWSDESA-N	N-acetyl-9-O-acetyl-alpha-neuraminic acid	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)COC(C)=O)C(O)=O	9-O-acetyl-N-acetyl-alpha-neuraminic acid	351.30650	5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid	InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10+,11+,13+/m0/s1	Neu5,9Ac2alpha	alphaNeu5,9Ac2	Neu5,9Ac2a	C13H21NO10		chebi:25508		pmid	17597593	25568069;	;formula	C13H21NO10;	;reaxys	11202079
chebi:86779				lignin cw compound-218		418.16276779199995	CC(=O)OCC(CC=1C=CC(=C(C1)OC)OC(C)=O)OC2=C(C=CC=C2OC)OC	CQMVPHQFVOISKQ-UHFFFAOYSA-N	InChI=1S/C22H26O8/c1-14(23)28-13-17(30-22-19(25-3)7-6-8-20(22)26-4)11-16-9-10-18(29-15(2)24)21(12-16)27-5/h6-10,12,17H,11,13H2,1-5H3	C22H26O8		chebi:36054		formula	C22H26O8
chebi:73580				Leu-Pro		CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(O)=O	VTJUNIYRYIAIHF-IUCAKERBSA-N	L-Leu-L-Pro	LP	228.28810	leucylproline	InChI=1S/C11H20N2O3/c1-7(2)6-8(12)10(14)13-5-3-4-9(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t8-,9-/m0/s1	L-leucyl-L-proline	L-P	C11H20N2O3		chebi:46761		cas	6403-35-6;	;hmdb	HMDB11175;	;reaxys	4748532;	;formula	C11H20N2O3
chebi:49228				(1R,6S)-gamma-himachalene		himachal-4,10-diene	InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14-/m0/s1	[H][C@@]12CCC(C)=C[C@]1([H])C(C)(C)CCC=C2C	PUWNTRHCKNHSAT-KBPBESRZSA-N	(4aS,9aR)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene	C15H24	204.35106		chebi:49225		beilstein	2437579;	;formula	C15H24
chebi:112964				3-chloro-N-[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide		C22H30ClFN2O6S2	InChI=1S/C22H30ClFN2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-7-5-6-18(23)12-21)22(32-4)14-25(3)33(28,29)20-10-8-19(24)9-11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17-,22-/m1/s1	537.068	C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC	KNLROJRONDBMAV-DRSNIGMVSA-N		chebi:35358		lincs	LSM-24374;	;formula	C22H30ClFN2O6S2
chebi:83175				4-hydroxysphing-8-enine(1+)		InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/p+1/b11-10+/t16-,17+,18-/m0/s1	(2S,3S,4R,6E)-1,3,4-trihydroxyoctadec-8-en-2-aminium	316.49870	C18H38NO3	CQKNELOTFUSOTP-HMTIOLNVSA-O	4-hydroxysphing-8-enine	CCCCCCCCC\\C=C\\CCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO	phytosphing-8-enine(1+)		chebi:84410		formula	C18H38NO3
chebi:109604				2-amino-4-phenyl-6-(1-pyrrolidinyl)pyridine-3,5-dicarbonitrile		C1CCN(C1)C2=NC(=C(C(=C2C#N)C3=CC=CC=C3)C#N)N	InChI=1S/C17H15N5/c18-10-13-15(12-6-2-1-3-7-12)14(11-19)17(21-16(13)20)22-8-4-5-9-22/h1-3,6-7H,4-5,8-9H2,(H2,20,21)	289.335	C17H15N5	DQDILNDNGZRYFK-UHFFFAOYSA-N				lincs	LSM-21032;	;formula	C17H15N5
chebi:63587				eribulin		C40H59NO11	(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-bis(methylene)-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1(3,32).1(3,33).1(6,9).1(12,16).0(18,22).0(29,36).0(31,35)]hentetracontan-24-one	2-(3-amino-2-hydroxypropyl)hexacosahydro-3-methoxy-26-methyl-20,27-bis(methylene)11,15-18,21-24,28-triepoxy-7,9-ethano-12,15-methano-9H,15H-furo(3,2-i)furo(2',3'-5,6)pyrano(4,3-b)(1,4)dioxacyclopentacosin-5-(4H)-one	[H][C@@]12CC[C@]3([H])O[C@@]([H])(CC[C@@]45C[C@]6([H])O[C@]7([H])[C@@]([H])(O[C@@]8([H])CC[C@]([H])(CC(=O)C[C@]9([H])[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@@]9([H])C[C@@]([H])(O1)C(=C)[C@H](C)C2)O[C@]8([H])[C@]7([H])O4)[C@H]6O5)CC3=C	729.89660	UFNVPOGXISZXJD-JBQZKEIOSA-N	InChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+/m1/s1		chebi:3992	chebi:36468	chebi:46774		cas	253128-41-5;	;wikipedia	Eribulin;	;reaxys	9893060;	;formula	C40H59NO11
chebi:7627		chebi:44349		norethisterone		17alpha-ethynyl-19-nortestosterone	Mini-pill	C20H26O2	Conludag	norethisteronum	17-alpha-ethynyl-17-hydroxy-4-estren-3-one	17-alpha-ethynyl-4-estren-17-ol-3-one	19-nor-17alpha-ethynylandrosten-17beta-ol-3-one	19-nor-17alpha-ethynyl-17beta-hydroxy-4-androsten-3-one	17alpha-ethynyl-17beta-hydroxy-19-norandrost-4-en-3-one	Micronovum	Primolut-N	17-ethynyl-17beta-hydroxyestr-4-en-3-one	(17alpha)-17-ethynyl-17-hydroxyestra-4,8(14),9-trien-3-one	17-alpha-ethynyl-19-nortestosterone	19-nor-17-alpha-ethynylandrosten-17-beta-ol-3-one	17-hydroxy-19-nor-17alpha-pregn-4-en-20-yn-3-one	Mini-pe	17-beta-hydroxy-19-norpregn-4-en-20-yn-3-one	17-hydroxy-19-nor-17-alpha-pregn-4-en-20-yn-3-one	4-estren-17alpha-ethynyl-17beta-ol-3-one	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C	InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1	Camila	19-nor-17-alpha-ethynyl-17-beta-hydroxy-4-androsten-3-one	Norethisteron	Micronor	Utovlan	17beta-hydroxy-19-norpregn-4-en-20-yn-3-one	19-nor-ethindrone	Norlutin	17alpha-ethinyl-19-nortestosterone	19-nor-17-alpha-ethynyltestosterone	Norcolut	298.41920	VIKNJXKGJWUCNN-XGXHKTLJSA-N	norethisterone	19-Nor-17alpha-ethynyl-17beta-hydroxy-4-androsten-3-one	noretisterona	(17alpha)-17-hydroxy-19-norpregn-4-en-20-yn-3-one	19-nor-17alpha-ethynyltestosterone	17-alpha-ethynyl-19-norandrost-4-en-17-beta-ol-3-one	17alpha-ethynyl-4-estren-17-ol-3-one	Noriday	17alpha-ethinylestra-4-en-17beta-ol-3-one	Norluten	19-norethisterone	19-Norethisterone	norethindrone	17alpha-ethynyl-19-norandrost-4-en-17beta-ol-3-one	17alpha-ethynyl-17-hydroxy-4-estren-3-one	17alpha-ethynyl-19-nor-4-androsten-17beta-ol-3-one		chebi:47909	chebi:73477	chebi:26878		wikipedia	Norethisterone;	;pdbechem	NDR;	;kegg	C05028	D00182;	;formula	C20H26O2;	;lipid_maps_instance	LMST02030097;	;cas	68-22-4;	;patent	US2849462	US2744122;	;reaxys	1915671;	;beilstein	1915671;	;hmdb	HMDB14855;	;drugbank	DB00717;	;pmid	120838	24019188	21860523
chebi:110837				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methylbenzenesulfonamide		C24H33N3O5S	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)C)C(=O)N(C[C@H]1OC)C)C	475.603	XSBCZNRPWNAZBQ-PMAPCBKXSA-N	InChI=1S/C24H33N3O5S/c1-16-7-6-8-20(11-16)33(29,30)26-19-9-10-21-22(12-19)32-15-18(3)25-13-17(2)23(31-5)14-27(4)24(21)28/h6-12,17-18,23,25-26H,13-15H2,1-5H3/t17-,18-,23-/m1/s1		chebi:24995		lincs	LSM-22281;	;formula	C24H33N3O5S
chebi:72307				Reactive Red 6 hapten copper complex		1239.07000	C35H21Cu2N9O22S6	OS(=O)(=O)c1ccc2O[Cu]Oc3c(\\N=N\\c2c1)c(cc1c(c(Nc2ncnc(Nc4ccc5c6O[Cu]Oc7ccc(cc7\\N=N\\c6c(cc5c4S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)n2)ccc31)S(O)(=O)=O)S(O)(=O)=O	RR6 hapten	PQDGEMLPCDBNLQ-KNZLDKEQSA-J	Reactive Red 6 hapten	mu-[5-(hydroxy-1kappaO)-2-[(4-{[5-(hydroxy-2kappaO)-6-{(E)-[2-(hydroxy-2kappaO)-5-sulfophenyl]diazenyl}-1,7-disulfo-2-naphthyl]amino}-1,3,5-triazin-2-yl)amino]-6-{(E)-[2-(hydroxy-1kappaO)-5-sulfophenyl]diazenyl}naphthalene-1,7-disulfonato(4-)]dicopper	InChI=1S/C35H25N9O22S6.2Cu/c45-24-7-1-14(67(49,50)51)9-22(24)41-43-28-26(69(55,56)57)11-18-16(30(28)47)3-5-20(32(18)71(61,62)63)38-34-36-13-37-35(40-34)39-21-6-4-17-19(33(21)72(64,65)66)12-27(70(58,59)60)29(31(17)48)44-42-23-10-15(68(52,53)54)2-8-25(23)46;;/h1-13,45-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,36,37,38,39,40);;/q;2*+2/p-4/b43-41+,44-42+;;		chebi:36336		pmid	10684599;	;formula	C35H21Cu2N9O22S6
chebi:129811				[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-phenylmethanone		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](NCC34CCN(CC4)C(=O)C5=CC=CC=C5)CO	C25H29N3O3	419.517	MLHWRJKJDKOQQL-HXUWFJFHSA-N	InChI=1S/C25H29N3O3/c1-27-21-14-18(31-2)8-9-19(21)22-23(27)20(15-29)26-16-25(22)10-12-28(13-11-25)24(30)17-6-4-3-5-7-17/h3-9,14,20,26,29H,10-13,15-16H2,1-2H3/t20-/m1/s1				lincs	LSM-41362;	;formula	C25H29N3O3
chebi:282234				dihydrodigitoxin		[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1	C41H66O13	20,22-Dihydrodigitoxin	766.95490	(3beta,5beta)-3-{[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxycardanolide	WWCGMGNIMDOEGK-XWQQVMAMSA-N	InChI=1S/C41H66O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h20-31,33-38,42-44,46-47H,6-19H2,1-5H3/t20-,21-,22-,23+,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1		chebi:36836		cas	3786-76-3;	;pmid	6315020	438353	10438974	530320;	;formula	C41H66O13;	;reaxys	76342
chebi:35939				pent-2-enoic acid		C5H8O2	alpha-pentenoic acid	alpha.beta-Pentensaeure	2-pentenoic acid	Pent-2-ensaeure	100.11582	YIYBQIKDCADOSF-UHFFFAOYSA-N	alpha-Butylen-alpha-carbonsaeure	InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)	[H]C(CC)=CC(O)=O	C5:1, n-3	pent-2-enoic acid	Propylidenessigsaeure	beta-Aethyl-acrylsaeure	beta-ethyl acrylic acid	beta-Aethylacrylsaeure		chebi:79020	chebi:25897		cas	626-98-2;	;reaxys	1720310;	;formula	C5H8O2;	;lipid_maps_instance	LMFA01030005
chebi:102907				N-[(2R,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-benzodioxole-5-carboxamide		CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5)C(=O)N2C	509.552	InChI=1S/C27H31N3O7/c1-3-10-28-25(31)13-18-6-7-20-24(37-18)14-34-21-9-5-17(12-19(21)27(33)30(20)2)29-26(32)16-4-8-22-23(11-16)36-15-35-22/h4-5,8-9,11-12,18,20,24H,3,6-7,10,13-15H2,1-2H3,(H,28,31)(H,29,32)/t18-,20-,24+/m1/s1	OHHWUSSTVAUIQP-FPGHNAPASA-N	C27H31N3O7				lincs	LSM-14253;	;formula	C27H31N3O7
chebi:78608		chebi:83409		alpha-amino acid zwitterion		an alpha-amino acid	[NH3+]C([*])C([O-])=O	C2H4NO2R				metacyc	Alpha-Amino-Acids;	;formula	C2H4NO2R
chebi:111863				1-[(5S,6S,9S)-8-(cyclopentylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C27H44N4O4/c1-6-13-28-27(33)29-22-11-12-23-24(14-22)35-18-20(3)31(16-21-9-7-8-10-21)15-19(2)25(34-5)17-30(4)26(23)32/h11-12,14,19-21,25H,6-10,13,15-18H2,1-5H3,(H2,28,29,33)/t19-,20-,25+/m0/s1	488.664	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3CCCC3)C)OC)C	MRCAHRJZOZLPQK-ZYLNGJIFSA-N	C27H44N4O4		chebi:24995		lincs	LSM-23276;	;formula	C27H44N4O4
chebi:94506				4-[[5-amino-1-[(2,6-difluorophenyl)-oxomethyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide		C15H12F2N6O3S	394.358	InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	KDKUVYLMPJIGKA-UHFFFAOYSA-N	C1=CC(=C(C(=C1)F)C(=O)N2C(=NC(=N2)NC3=CC=C(C=C3)S(=O)(=O)N)N)F		chebi:35358		lincs	LSM-5294;	;formula	C15H12F2N6O3S
chebi:17141		chebi:14060	chebi:23506	chebi:41923	chebi:4049	chebi:15235		cysteamine		beta-mercaptoethylamine	mercaptaminum	beta-Aminoethanethiol	2-amino-1-ethanethiol	Cysteamine	beta-Mercaptoethylamine	mercaptamine	beta-aminoethanethiol	77.14972	UFULAYFCSOUIOV-UHFFFAOYSA-N	beta-aminoethylthiol	C2H7NS	NCCS	InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2	Thioethanolamine	MEA	beta-MEA	2-aminoethanethiol	2-AMINO-ETHANETHIOL	mercaptamina	2-Aminoethanethiol		chebi:29256		wikipedia	Cysteamine;	;pdbechem	DHL;	;kegg	D03634	C01678;	;formula	C2H7NS;	;beilstein	635649;	;metacyc	CPD-239;	;reaxys	635649;	;cas	60-23-1;	;hmdb	HMDB02991;	;gmelin	25385;	;drugbank	DB00847;	;pmid	17581819	22735334
chebi:133847				aspernigrin B		C27H24N2O5	CPVCVIXCXKPURM-UHFFFAOYSA-N	InChI=1S/C27H24N2O5/c1-33-21-15-25(34-26(31)16-21)23(13-19-10-6-3-7-11-19)29-17-22(27(28)32)24(30)14-20(29)12-18-8-4-2-5-9-18/h2-11,14-17,23H,12-13H2,1H3,(H2,28,32)	C=1C(=CC=CC1)CC=2N(C=C(C(C2)=O)C(=O)N)C(CC=3C=CC=CC3)C=4OC(C=C(C4)OC)=O	456.491				formula	C27H24N2O5
chebi:83098				(7-methyloctyl)sulfamic acid		CC(C)CCCCCCNS(O)(=O)=O	WRAOMSYSAAAQTR-UHFFFAOYSA-N	(7-methyloctyl)sulfamic acid	223.33300	C9H21NO3S	InChI=1S/C9H21NO3S/c1-9(2)7-5-3-4-6-8-10-14(11,12)13/h9-10H,3-8H2,1-2H3,(H,11,12,13)		chebi:35719		formula	C9H21NO3S
chebi:6707				Mecamylamine hydrochloride		Mecamylamine hydrochloride	Inversine (TN)	C11H21N.HCl				cas	826-39-1;	;kegg	D00611;	;formula	C11H21N.HCl
chebi:60288				D-glucuronic acid 3-sulfate		3-Sulfoglucuronic acid	274.20300	InChI=1S/C6H10O10S/c7-1-2(8)5(16-17(13,14)15)3(9)4(10)6(11)12/h1-5,8-10H,(H,11,12)(H,13,14,15)/t2-,3+,4-,5+/m0/s1	D-glucuronic acid 3-(hydrogen sulfate)	DLJXFFATZRGSBR-SKNVOMKLSA-N	3-O-sulfo-D-glucuronic acid	C6H10O10S	[H]C(=O)[C@H](O)[C@@H](OS(O)(=O)=O)[C@H](O)[C@H](O)C(O)=O		chebi:24589		cas	110231-93-1;	;pmid	14704908;	;formula	C6H10O10S
chebi:94907				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea		InChI=1S/C30H36N4O7S/c1-20-17-34(21(2)19-35)29(36)25-11-8-12-26(32-30(37)31-22-9-6-5-7-10-22)28(25)41-27(20)18-33(3)42(38,39)24-15-13-23(40-4)14-16-24/h5-16,20-21,27,35H,17-19H2,1-4H3,(H2,31,32,37)/t20-,21+,27+/m0/s1	596.697	C30H36N4O7S	FVBMANNWVHBCBY-FYQCMVGJSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO		chebi:35358		lincs	LSM-6126;	;formula	C30H36N4O7S
chebi:68078				methyl 2-(4-hydroxyphenyl)acetate		4-hydroxybenzeneacetic acid methyl ester	XGDZEDRBLVIUMX-UHFFFAOYSA-N	COC(=O)Cc1ccc(O)cc1	C9H10O3	InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3	methyl (4-hydroxyphenyl)acetate	166.17390		chebi:25248		cas	14199-15-6;	;pmid	21381678;	;formula	C9H10O3;	;reaxys	2087538
chebi:62932				mycophenolate		C17H19O6	319.32920	mycophenolate	InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/p-1/b9-4+	(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate	HPNSFSBZBAHARI-RUDMXATFSA-M	COc1c(C)c2COC(=O)c2c(O)c1C\\C=C(/C)CCC([O-])=O		chebi:35757		formula	C17H19O6
chebi:120431				2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-thiazolecarboxylic acid ethyl ester		CCOC(=O)C1=CSC(=N1)NC2=NC3=C(S2)C=C(C=C3)F	323.368	InChI=1S/C13H10FN3O2S2/c1-2-19-11(18)9-6-20-12(16-9)17-13-15-8-4-3-7(14)5-10(8)21-13/h3-6H,2H2,1H3,(H,15,16,17)	PFXBXBZLBKMJQA-UHFFFAOYSA-N	C13H10FN3O2S2				lincs	LSM-31874;	;formula	C13H10FN3O2S2
chebi:5271				Gambiriin C		Gambiriin C	O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)cc3)c2O[C@@H]1c1ccc(O)c(O)c1	KUODBSWFMJMVJV-UKWJTHFESA-N	562.522	C30H26O11	InChI=1S/C30H26O11/c31-14-4-1-12(2-5-14)29-27(39)26(24-20(36)8-15(32)9-23(24)40-29)25-21(37)11-18(34)16-10-22(38)28(41-30(16)25)13-3-6-17(33)19(35)7-13/h1-9,11,22,26-29,31-39H,10H2/t22-,26+,27+,28+,29+/m0/s1	Epiafzelechin-(4beta->8)-catechin				cas	76236-89-0;	;kegg	C10228;	;knapsack	C00002924;	;formula	C30H26O11
chebi:114887				4-(4-chlorophenyl)-1-methyl-2-(methylthio)-6-oxo-5-pyrimidinecarbonitrile		CN1C(=O)C(=C(N=C1SC)C2=CC=C(C=C2)Cl)C#N	C13H10ClN3OS	291.758	InChI=1S/C13H10ClN3OS/c1-17-12(18)10(7-15)11(16-13(17)19-2)8-3-5-9(14)6-4-8/h3-6H,1-2H3	WMPKTVPCGJINJE-UHFFFAOYSA-N				lincs	LSM-26349;	;formula	C13H10ClN3OS
chebi:127502				N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-(3-pyridinyl)phenyl]-2-azetidinyl]methyl]-N-ethylacetamide		AHPRIPWQPCWYIR-FKBYEOEOSA-N	CCN(C[C@H]1[C@@H]([C@@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CN=CC=C3)C(=O)C	C22H27N3O3	InChI=1S/C22H27N3O3/c1-4-24(15(2)27)13-20-22(21(14-26)25(20)16(3)28)18-9-7-17(8-10-18)19-6-5-11-23-12-19/h5-12,20-22,26H,4,13-14H2,1-3H3/t20-,21-,22-/m0/s1	381.469				lincs	LSM-39060;	;formula	C22H27N3O3
chebi:43703		chebi:43698	chebi:37726		beta-L-fructofuranose		InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1	BETA-L-FRUCTO-FURANOSE	180.15588	C6H12O6	RFSUNEUAIZKAJO-AZGQCCRYSA-N	beta-L-fructofuranose	OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O		chebi:37725		beilstein	1907321;	;pdbechem	LFR;	;formula	180.15588	C6H12O6
chebi:96757				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)5-4-10-31-13-21(28-29-31)16-35-22(17)14-30(3)12-19-6-8-20(9-7-19)24(25,26)27/h6-9,13,17-18,22,33H,4-5,10-12,14-16H2,1-3H3/t17-,18-,22-/m0/s1	QAXWADXATYBNKX-SPEDKVCISA-N	C24H34F3N5O3	497.555	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8136;	;formula	C24H34F3N5O3
chebi:91874				5-(hydroxymethyl)-3-(1-oxohexadecyl)oxolane-2,4-dione		CCCCCCCCCCCCCCCC(=O)C1C(=O)C(OC1=O)CO	368.508	C21H36O5	CPQQKPHTOQWKMF-UHFFFAOYSA-N	InChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(23)19-20(24)18(16-22)26-21(19)25/h18-19,22H,2-16H2,1H3		chebi:67265		lincs	LSM-1802;	;formula	C21H36O5
chebi:29178		chebi:15178	chebi:10682		tRNA(His)		C10H17O10PR2(C5H8O6PR)n	tRNA(His)	histidine tRNA	transfer RNA-His		chebi:17843		kegg	C01643;	;formula	C10H17O10PR2(C5H8O6PR)n
chebi:104627				(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	InChI=1S/C30H46N4O4/c1-22-18-34(23(2)21-35)30(36)27-17-26(32(4)5)10-11-28(27)38-24(3)9-7-8-16-37-29(22)20-33(6)19-25-12-14-31-15-13-25/h10-15,17,22-24,29,35H,7-9,16,18-21H2,1-6H3/t22-,23-,24-,29-/m1/s1	ZQLCRBSTGDSWQO-RWJVBYDYSA-N	C30H46N4O4	526.712		chebi:24995		lincs	LSM-15990;	;formula	C30H46N4O4
chebi:90446				L-glutamine 2-naphthylamide		271.315	InChI=1S/C15H17N3O2/c16-13(7-8-14(17)19)15(20)18-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8,16H2,(H2,17,19)(H,18,20)/t13-/m0/s1	C15H17N3O2	N(1)-naphthalen-2-yl-L-glutamamide	N(1)-(2-naphthyl)-L-glutamamide	L-glutamine beta-naphthylamide	C(=O)([C@@H](N)CCC(N)=O)NC=1C=CC2=C(C1)C=CC=C2	SCBLXQAXDOWFIH-ZDUSSCGKSA-N	N(1)-(beta-naphthyl)-L-glutamamide		chebi:22475	chebi:88330		reaxys	21910964;	;formula	C15H17N3O2
chebi:110533				2-[[(5R,6S,9R)-14-acetamido-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]methyl]benzoic acid		497.584	WQHRELCCFAZVAH-ATLLOTDBSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3C(=O)O	C27H35N3O6	InChI=1S/C27H35N3O6/c1-17-13-30(14-20-8-6-7-9-22(20)27(33)34)18(2)16-36-24-12-21(28-19(3)31)10-11-23(24)26(32)29(4)15-25(17)35-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)(H,33,34)/t17-,18+,25-/m0/s1		chebi:24995		lincs	LSM-21980;	;formula	C27H35N3O6
chebi:96327				4-[[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C30H36N2O6S/c1-20-7-5-6-8-26(20)25-13-14-29-27(15-25)38-28(21(2)16-32(22(3)19-33)39(29,36)37)18-31(4)17-23-9-11-24(12-10-23)30(34)35/h5-15,21-22,28,33H,16-19H2,1-4H3,(H,34,35)/t21-,22+,28+/m1/s1	C30H36N2O6S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	552.684	VHCZRFPKNWPULV-WENCSYSZSA-N		chebi:22723		lincs	LSM-7706;	;formula	C30H36N2O6S
chebi:127161				(1S,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[oxo(3-pyridinyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		InChI=1S/C24H21FN4O3/c25-16-7-9-17(10-8-16)27-24(32)28-13-20-22(18-5-1-2-6-19(18)28)21(14-30)29(20)23(31)15-4-3-11-26-12-15/h1-12,20-22,30H,13-14H2,(H,27,32)/t20-,21+,22+/m0/s1	432.448	C24H21FN4O3	C1[C@H]2[C@H]([C@H](N2C(=O)C3=CN=CC=C3)CO)C4=CC=CC=C4N1C(=O)NC5=CC=C(C=C5)F	MQVNAEKMMMLYGK-BHDDXSALSA-N				lincs	LSM-38722;	;formula	C24H21FN4O3
chebi:95745				1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea		QOPMKJNNAFOQDN-LLGFUMIMSA-N	526.553	InChI=1S/C24H33F3N6O4/c1-16-11-33(17(2)14-34)22(35)8-5-9-32-12-20(29-30-32)15-37-21(16)13-31(3)23(36)28-19-7-4-6-18(10-19)24(25,26)27/h4,6-7,10,12,16-17,21,34H,5,8-9,11,13-15H2,1-3H3,(H,28,36)/t16-,17+,21-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)N=N2)[C@@H](C)CO	C24H33F3N6O4		chebi:24995		lincs	LSM-7124;	;formula	C24H33F3N6O4
chebi:128163				(2R)-2-[(4S,5R)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C20H31N3O4S/c1-15-13-23(16(2)14-24)28(25,26)20-9-8-17(7-6-10-22(4)5)11-18(20)27-19(15)12-21-3/h8-9,11,15-16,19,21,24H,10,12-14H2,1-5H3/t15-,16+,19-/m0/s1	409.545	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CNC)[C@H](C)CO	C20H31N3O4S	YIDCJSIMEGPZQS-FCEWJHQRSA-N		chebi:35618		lincs	LSM-39718;	;formula	C20H31N3O4S
chebi:118640				N-cyclobutyl-2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[oxo(propylamino)methyl]amino]-2-oxanyl]acetamide		InChI=1S/C16H29N3O4/c1-2-8-17-16(22)19-13-7-6-12(23-14(13)10-20)9-15(21)18-11-4-3-5-11/h11-14,20H,2-10H2,1H3,(H,18,21)(H2,17,19,22)/t12-,13+,14-/m0/s1	327.420	CCCNC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CC(=O)NC2CCC2	C16H29N3O4	YUDVUYFJPOOWEQ-MJBXVCDLSA-N				lincs	LSM-30089;	;formula	C16H29N3O4
chebi:4759		chebi:267875		edrophonium chloride		edrophonii chloridum	InChI=1S/C10H15NO.ClH/c1-4-11(2,3)9-6-5-7-10(12)8-9;/h5-8H,4H2,1-3H3;1H	N-ethyl-3-hydroxy-N,N-dimethylanilinium chloride	3-hydroxy-N,N-dimethyl-N-ethylanilinium chloride	chlorure d'edrophonium	[Cl-].CC[N+](C)(C)c1cccc(O)c1	N-ethyl-3-hydroxy-N,N-dimethylbenzenaminium chloride	EDROPHONIUM CHLORIDE	C10H16ClNO	201.69300	BXKDSDJJOVIHMX-UHFFFAOYSA-N	ethyl(m-hydroxyphenyl)dimethylammonium chloride	cloruro de edrofonio	edrophonium chloride	(3-hydroxyphenyl)dimethylethylammonium chloride				wikipedia	Edrophonium;	;beilstein	3748734;	;kegg	D00994;	;formula	201.69300	C10H16ClNO;	;drugbank	DB01010;	;cas	116-38-1;	;patent	US2647924;	;pmid	7488499
chebi:47161				(1E)-2-(5-chlorothiophen-2-yl)-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}prop-1-ene-1-sulfonamide		461.98508	(1E)-2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}prop-1-ene-1-sulfonamide	YMJHMJLNQLVUAV-GHYUOPHCSA-N	C18H24ClN3O5S2	[H]N([C@]1([H])C(=O)N(C([H])([H])C1([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])C([H])([H])[H])S(=O)(=O)C(\\[H])=C(\\c1sc(Cl)c([H])c1[H])C([H])([H])[H]	(2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE-1-SULFONAMIDE	InChI=1S/C18H24ClN3O5S2/c1-12(15-3-4-16(19)28-15)11-29(25,26)20-14-5-6-22(18(14)24)13(2)17(23)21-7-9-27-10-8-21/h3-4,11,13-14,20H,5-10H2,1-2H3/b12-11+/t13-,14-/m0/s1		chebi:35358	chebi:74223		pdbechem	701;	;formula	C18H24ClN3O5S2
chebi:62043				3beta-hydroxy-5alpha-pregnan-20-one hemisuccinate		C25H38O5	4-oxo-4-{[(3beta,5alpha)-20-oxopregnan-3-yl]oxy}butanoic acid	3beta-hydroxy-5alpha-pregnan-20-one hydrogen succinate	InChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21-,24-,25+/m0/s1	3beta-hydroxy-5alpha-pregnan-20-one succinate	418.56620	[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCC(O)=O	succinic acid mono-(20-oxo-5alpha-pregnan-3beta-yl ester)	UVTGFMKBPVLATL-DSOJQRAMSA-N		chebi:35915	chebi:36244	chebi:36885		pmid	8496956;	;formula	C25H38O5;	;reaxys	3225990
chebi:65069		chebi:39871		2-deoxystreptamine(2+)		InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+2/t2-,3+,4+,5-,6-	2-deoxystreptaminium(2+)	2-deoxystreptaminium dication	164.20280	C6H16N2O3	[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O	2-deoxystreptamine	DTFAJAKTSMLKAT-JDCCYXBGSA-P	(1R,3S,4R,5r,6S)-4,5,6-trihydroxycyclohexane-1,3-diaminium				pdbechem	2TB;	;metacyc	CPD-10151;	;formula	C6H16N2O3;	;pmid	18311744	21983602
chebi:99051				(3R,6aS,8R,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		ADXBMBRYFBFALA-PIATZUFCSA-N	501.548	COC1=CC=CC=C1CNC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)NC4=CC=C(C=C4)F)O	C26H32FN3O6	InChI=1S/C26H32FN3O6/c1-34-23-5-3-2-4-17(23)13-28-25(32)12-21-10-11-22-24(36-21)16-35-15-20(31)14-30(22)26(33)29-19-8-6-18(27)7-9-19/h2-9,20-22,24,31H,10-16H2,1H3,(H,28,32)(H,29,33)/t20-,21-,22+,24-/m1/s1				lincs	LSM-10430;	;formula	C26H32FN3O6
chebi:132713				phosphatidylserine 44:12(1-)		PS 44:12	PS(44:12)	P([O-])(=O)(OC[C@@H](C(=O)[O-])[NH3+])OC[C@@H](COC(=O)*)OC(=O)*	312.148	Phosphatidylserine(44:12)	phosphatidylserine 44:12	C50H73NO10P		chebi:57262		formula	C50H73NO10P
chebi:9737		chebi:46138		trimetrexate		C19H24N5O3	370.42576	2,4-diamino-5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazolin-1-ium	C19H23N5O3	InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)/p+1	[H]N([H])c1nc(N([H])[H])c2c(c(c([H])c([H])c2[n+]1[H])C([H])([H])N([H])c1c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c1[H])C([H])([H])[H]	NOYPYLRCIDNJJB-UHFFFAOYSA-O	Trimetrexate	TRIMETREXATE				cas	52128-35-5;	;pdbechem	TMQ;	;kegg	C11154	D06238;	;formula	C19H24N5O3	C19H23N5O3	370.42576
chebi:120520				10-hydroxy-3-methyl-8-pentyl-2,4-dihydro-1H-[1]benzopyrano[3,4-c]pyridin-5-one		CCCCCC1=CC2=C(C3=C(CN(CC3)C)C(=O)O2)C(=C1)O	301.381	C18H23NO3	MEBZGLZNIWIHGA-UHFFFAOYSA-N	InChI=1S/C18H23NO3/c1-3-4-5-6-12-9-15(20)17-13-7-8-19(2)11-14(13)18(21)22-16(17)10-12/h9-10,20H,3-8,11H2,1-2H3				lincs	LSM-31963;	;formula	C18H23NO3
chebi:116484				4-chloro-2-methyl-3-(3-oxobutyl)-6-quinolinecarboxylic acid		CRIDWQRCAMWXSF-UHFFFAOYSA-N	InChI=1S/C15H14ClNO3/c1-8(18)3-5-11-9(2)17-13-6-4-10(15(19)20)7-12(13)14(11)16/h4,6-7H,3,5H2,1-2H3,(H,19,20)	CC1=NC2=C(C=C(C=C2)C(=O)O)C(=C1CCC(=O)C)Cl	291.730	C15H14ClNO3				lincs	LSM-27938;	;formula	C15H14ClNO3
chebi:33462				phosphonate(1-)		[H]OP([H])([O-])=O	hydrogenphosphonate	80.98784	ABLZXFCXXLZCGV-UHFFFAOYSA-M	H2O3P	[PHO2(OH)](-)	hydrogen phosphonate	hydridohydroxidodioxidophosphate(1-)	InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-1				formula	H2O3P
chebi:100337				N-[(4R,7S,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		ZMJDYVBEASXUEV-ANSQWYIGSA-N	483.601	C27H37N3O5	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3OC	InChI=1S/C27H37N3O5/c1-18-14-30(15-21-9-7-8-10-24(21)33-5)19(2)17-35-25-12-11-22(28-20(3)31)13-23(25)27(32)29(4)16-26(18)34-6/h7-13,18-19,26H,14-17H2,1-6H3,(H,28,31)/t18-,19+,26-/m0/s1		chebi:24995		lincs	LSM-11712;	;formula	C27H37N3O5
chebi:82012				Fluometuron		C10H11F3N2O	CN(C)C(=O)Nc1cccc(c1)C(F)(F)F	232.20230	RZILCCPWPBTYDO-UHFFFAOYSA-N	InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)				cas	2164-17-2;	;kegg	C18853;	;formula	C10H11F3N2O
chebi:84285				4,6-dimethylundecane		YXHLCYIRSXOVHP-UHFFFAOYSA-N	4,6-dimethylundecane	184.36140	CCCCCC(C)CC(C)CCC	C13H28	InChI=1S/C13H28/c1-5-7-8-10-13(4)11-12(3)9-6-2/h12-13H,5-11H2,1-4H3		chebi:18310		formula	C13H28;	;lipid_maps_instance	LMFA11000692
chebi:100323				2-[(2R,4aR,12aS)-8-[[(4-chloroanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		C30H38ClN5O5	XIGYLWQKLZSYNZ-DFZDUAMZSA-N	InChI=1S/C30H38ClN5O5/c1-35-25-11-10-23(18-28(37)32-13-16-36-14-3-2-4-15-36)41-27(25)19-40-26-12-9-22(17-24(26)29(35)38)34-30(39)33-21-7-5-20(31)6-8-21/h5-9,12,17,23,25,27H,2-4,10-11,13-16,18-19H2,1H3,(H,32,37)(H2,33,34,39)/t23-,25-,27-/m1/s1	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=C(C=C4)Cl)CC(=O)NCCN5CCCCC5	584.107				lincs	LSM-11698;	;formula	C30H38ClN5O5
chebi:61612				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-D-Manp		alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-D-mannose	InChI=1S/C18H32O16/c19-1-4-7(21)11(25)14(28)17(32-4)34-15-12(26)8(22)5(2-20)33-18(15)30-3-6-9(23)10(24)13(27)16(29)31-6/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17-,18+/m1/s1	OEEQIADBUWFDPO-UEANRVJISA-N	(Man)3	alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-D-Man	504.43710	OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	C18H32O16	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose				kegg	G00840;	;pmid	1368530;	;formula	C18H32O16
chebi:123894				1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C29H45N5O6	559.699	YDWJBUOXSRVMJV-YVDDDVPZSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C	InChI=1S/C29H45N5O6/c1-18-15-34(19(2)17-35)28(36)24-14-23(30-29(37)31-27-21(4)32-40-22(27)5)11-12-25(24)39-20(3)10-8-9-13-38-26(18)16-33(6)7/h11-12,14,18-20,26,35H,8-10,13,15-17H2,1-7H3,(H2,30,31,37)/t18-,19+,20-,26+/m1/s1		chebi:24995		lincs	LSM-35336;	;formula	C29H45N5O6
chebi:96754				3-(4-fluorophenyl)-1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		InChI=1S/C23H33FN6O4/c1-16-11-30(17(2)14-31)22(32)5-4-10-29-12-20(26-27-29)15-34-21(16)13-28(3)23(33)25-19-8-6-18(24)7-9-19/h6-9,12,16-17,21,31H,4-5,10-11,13-15H2,1-3H3,(H,25,33)/t16-,17+,21+/m0/s1	IBNJZESYQXVKKB-CSODHUTKSA-N	C23H33FN6O4	476.545	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)F)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-8133;	;formula	C23H33FN6O4
chebi:18162		chebi:7618	chebi:25583	chebi:14665		nonaprenyl 4-hydroxybenzoate		InChI=1S/C52H78O3/c1-41(2)19-11-20-42(3)21-12-22-43(4)23-13-24-44(5)25-14-26-45(6)27-15-28-46(7)29-16-30-47(8)31-17-32-48(9)33-18-34-49(10)39-40-55-52(54)50-35-37-51(53)38-36-50/h19,21,23,25,27,29,31,33,35-39,53H,11-18,20,22,24,26,28,30,32,34,40H2,1-10H3/b42-21+,43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-39+	C52H78O3	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC(=O)c1ccc(O)cc1	Nonaprenyl-4-hydroxybenzoate	(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl 4-hydroxybenzoate	751.17392	YIXNPXUQGCNFPX-RTPSYSNVSA-N	nonaprenyl 4-hydroxybenzoate		chebi:79323		kegg	C03885;	;formula	C52H78O3
chebi:128853				4-chloro-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		InChI=1S/C30H33ClF3N3O5S/c1-19-15-37(20(2)18-38)29(39)26-14-24(35-43(40,41)25-11-8-23(31)9-12-25)10-13-27(26)42-28(19)17-36(3)16-21-4-6-22(7-5-21)30(32,33)34/h4-14,19-20,28,35,38H,15-18H2,1-3H3/t19-,20-,28+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	SYWCYXHAIYXQLV-URCRQUEMSA-N	C30H33ClF3N3O5S	640.115		chebi:35358		lincs	LSM-40405;	;formula	C30H33ClF3N3O5S
chebi:74276				(R)-3-hydroxylauroyl-CoA(4-)		961.80400	(R)-3-hydroxylauroyl-CoA	(R)-3-hydroxydodecanoyl-CoA(4-)	(R)-3-hydroxydodecanoyl-coenzyme A(4-)	(R)-3-hydroxylauroyl-coenzyme A(4-)	C33H54N7O18P3S	InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t21-,22-,26-,27-,28+,32-/m1/s1	(3R)-hydroxydodecanoyl-CoA	IJFLXRCJWPKGKJ-IGYWURMESA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxydodecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:84948	chebi:90546	chebi:57319	chebi:65102		metacyc	CPD-14918;	;formula	C33H54N7O18P3S
chebi:73050				(2E)-7-carboxyhept-2-enoylcarnitine		4-{[(2E)-7-carboxyhept-2-enoyl]oxy}-4-(trimethylammonio)butanoate	InChI=1S/C15H25NO6/c1-16(2,3)12(10-11-14(19)20)22-15(21)9-7-5-4-6-8-13(17)18/h7,9,12H,4-6,8,10-11H2,1-3H3,(H-,17,18,19,20)/b9-7+	cis-7-carboxyhept-2-enoylcarnitine	C[N+](C)(C)C(CCC([O-])=O)OC(=O)\\C=C\\CCCCC(O)=O	C15H25NO6	315.36210	XRUHWUXLQZMBGC-VQHVLOKHSA-N		chebi:33308	chebi:17387		pmid	23315938;	;formula	C15H25NO6
chebi:127447				(2S,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		InChI=1S/C31H39N3O3/c1-22-18-34(23(2)21-35)31(36)27-12-9-13-28(32(3)4)30(27)37-29(22)20-33(5)19-24-14-16-26(17-15-24)25-10-7-6-8-11-25/h6-17,22-23,29,35H,18-21H2,1-5H3/t22-,23+,29+/m0/s1	QJCPDZQSNHMPQE-QFWOEDSFSA-N	C31H39N3O3	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	501.661				lincs	LSM-39005;	;formula	C31H39N3O3
chebi:120331				2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide		410.467	C1=CC=NC(=C1)CC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCCC3=CC=NC=C3	C22H26N4O4	OPJMBNVAUHUOES-HSALFYBXSA-N	InChI=1S/C22H26N4O4/c27-15-20-19(26-22(29)13-17-3-1-2-9-24-17)5-4-18(30-20)14-21(28)25-12-8-16-6-10-23-11-7-16/h1-7,9-11,18-20,27H,8,12-15H2,(H,25,28)(H,26,29)/t18-,19+,20-/m1/s1				lincs	LSM-31774;	;formula	C22H26N4O4
chebi:87383				1-butoxy-1-ethoxyethane		InChI=1S/C8H18O2/c1-4-6-7-10-8(3)9-5-2/h8H,4-7H2,1-3H3	1-(1-ethoxyethoxy)butane	VULXTAWRXFGMKL-UHFFFAOYSA-N	146.22730	CCCCOC(C)OCC	C8H18O2		chebi:46786		cas	57006-87-8;	;reaxys	1697929;	;formula	C8H18O2
chebi:114819				2-[(2S,4aR,12aS)-8-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C33H40N6O6	InChI=1S/C33H40N6O6/c1-20-31(21(2)45-37-20)36-33(42)35-23-9-12-28-26(15-23)32(41)38(3)27-11-10-25(44-29(27)19-43-28)16-30(40)34-24-13-14-39(18-24)17-22-7-5-4-6-8-22/h4-9,12,15,24-25,27,29H,10-11,13-14,16-19H2,1-3H3,(H,34,40)(H2,35,36,42)/t24-,25-,27+,29+/m0/s1	616.709	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@@H](CC[C@H](O4)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6)N(C3=O)C	JZQJXXSKGFWMTL-OFPSWZBWSA-N				lincs	LSM-26281;	;formula	C33H40N6O6
chebi:2755				anthragallol		256.21032	Oc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O	1,2,3-trihydroxyanthracene-9,10-dione	C14H8O5	1,2,3-trihydroxy-9,10-anthraquinone	AHKDJQYHVWSRLT-UHFFFAOYSA-N	InChI=1S/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H	Anthragallol	1,2,3-trihydroxyanthraquinone	anthragallic acid	1,2,3-trihydroxy-9,10-anthracenedione		chebi:37488		cas	602-64-2;	;kegg	C10297;	;gmelin	1675819;	;formula	C14H8O5;	;beilstein	2058042;	;pmid	785247;	;knapsack	C00002792;	;reaxys	2058042
chebi:128840				1-[[(3R,9S,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		645.790	YVJGPPMIPDJUMP-ZJXZHUIYSA-N	C36H47N5O6	InChI=1S/C36H47N5O6/c1-25-22-41(26(2)24-42)34(43)31-21-30(38-35(44)37-28-14-7-5-8-15-28)18-19-32(31)47-27(3)13-11-12-20-46-33(25)23-40(4)36(45)39-29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,42H,11-13,20,22-24H2,1-4H3,(H,39,45)(H2,37,38,44)/t25-,26+,27+,33+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4		chebi:24995		lincs	LSM-40392;	;formula	C36H47N5O6
chebi:73990		chebi:75338		2-oleoylglycerol		InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-	2-monoolein	1,3-dihydroxypropan-2-yl (9Z)-octadec-9-enoate	2-glyceryl monooleate	2-oleoyl-glycerol	C21H40O4	356.53990	1,3-dihydroxypropan-2-yl oleate	UNII-9A2389K694	2-(9Z-octadecenoyl)-glycerol	2-mono-C18:1	CCCCCCCC\\C=C/CCCCCCCC(=O)OC(CO)CO	MG(0:0/18:1(9Z)/0:0)	UPWGQKDVAURUGE-KTKRTIGZSA-N	2-monooleoylglycerol		chebi:17389	chebi:75937		cas	3443-84-3;	;reaxys	1728973;	;metacyc	CPD0-1812;	;formula	C21H40O4	356.53990;	;lipid_maps_instance	LMGL01010024
chebi:77319				oltipraz		4-methyl-5-(pyrazin-2-yl)-3H-1,2-dithiole-3-thione	oltipraz	oltiprazum	226.34200	InChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3	5-(2-Pyrazinyl)-4-methyl-1,2-dithiole-3-thione	Cc1c(ssc1=S)-c1cnccn1	4-Methyl-5-pyrazinyl-3H-1,2-dithiole-3-thione	RP 35972	CKNAQFVBEHDJQV-UHFFFAOYSA-N	RP-35,972	C8H6N2S3				wikipedia	Oltipraz;	;beilstein	978110;	;hmdb	HMDB41967;	;formula	C8H6N2S3;	;cas	64224-21-1;	;pmid	20095791	21161163	23978715	21492164	6482725	24176857	23590302	23592516	7105289	20655236	20664537	8412206	22223846	22820161	19833192	21757314;	;reaxys	978110
chebi:127679				(1S)-1-(hydroxymethyl)-7-methoxy-2-(2-methoxy-1-oxoethyl)-N-propyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		CCCNC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)COC	458.551	OSNSVKACEAJKGR-LJQANCHMSA-N	C24H34N4O5	InChI=1S/C24H34N4O5/c1-4-9-25-23(31)27-10-7-24(8-11-27)15-28(20(30)14-32-2)19(13-29)22-21(24)17-6-5-16(33-3)12-18(17)26-22/h5-6,12,19,26,29H,4,7-11,13-15H2,1-3H3,(H,25,31)/t19-/m1/s1				lincs	LSM-39236;	;formula	C24H34N4O5
chebi:95017				N-[(3aR,4R,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-octahydro-1H-4,7-epoxyisoindol-5-yl]ethanesulfonamide		CCS(=O)(=O)N[C@@H]1C[C@@]2([C@@H]3[C@H]([C@]1(O2)C)C(=O)N(C3=O)C4=CC(=C(C=C4)C#N)C(F)(F)F)C	C20H20F3N3O5S	HYNANJUKEMCYEQ-HIGHGGLBSA-N	471.452	InChI=1S/C20H20F3N3O5S/c1-4-32(29,30)25-13-8-18(2)14-15(19(13,3)31-18)17(28)26(16(14)27)11-6-5-10(9-24)12(7-11)20(21,22)23/h5-7,13-15,25H,4,8H2,1-3H3/t13-,14-,15+,18-,19+/m1/s1				lincs	LSM-6248;	;formula	C20H20F3N3O5S
chebi:84536				menaquinol-6		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1c(C)c(O)c2ccccc2c1O	ZVENTDGZQVBWNA-RCIYGOBDSA-N	menaquinol-6	menaquinol(6)	InChI=1S/C41H58O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)28-29-37-36(8)40(42)38-26-9-10-27-39(38)41(37)43/h9-10,16,18,20,22,24,26-28,42-43H,11-15,17,19,21,23,25,29H2,1-8H3/b31-18+,32-20+,33-22+,34-24+,35-28+	Mqh2-6	C41H58O2	2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-3-methylnaphthalene-1,4-diol	582.89800		chebi:18151		cas	39776-48-2;	;metacyc	CPD-12124;	;formula	C41H58O2
chebi:125257				7-[(3-fluoro-6-oxo-1-cyclohexa-2,4-dienylidene)methylhydrazo]-N-(2-hydroxyphenyl)-7-oxoheptanamide		C1=CC=C(C(=C1)NC(=O)CCCCCC(=O)NNC=C2C=C(C=CC2=O)F)O	387.406	InChI=1S/C20H22FN3O4/c21-15-10-11-17(25)14(12-15)13-22-24-20(28)9-3-1-2-8-19(27)23-16-6-4-5-7-18(16)26/h4-7,10-13,22,26H,1-3,8-9H2,(H,23,27)(H,24,28)	C20H22FN3O4	XAZIUMMWULLKTB-UHFFFAOYSA-N		chebi:13248		lincs	LSM-36727;	;formula	C20H22FN3O4
chebi:48685				1-[3-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanol		234.37704	CC(O)C1CCC=C(C1)C1CC=C(C)C1(C)C	1-[3-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]ethanol	C16H26O	KKFBUXJYSHZSPC-UHFFFAOYSA-N	1-[3-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-ethanol	InChI=1S/C16H26O/c1-11-8-9-15(16(11,3)4)14-7-5-6-13(10-14)12(2)17/h7-8,12-13,15,17H,5-6,9-10H2,1-4H3		chebi:48836	chebi:35681		patent	EP1849759;	;formula	C16H26O
chebi:98150				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-phenylmethanesulfonamide		C24H33N3O5S	475.603	InChI=1S/C24H33N3O5S/c1-17-13-25-18(2)15-32-22-11-10-20(12-21(22)24(28)27(3)14-23(17)31-4)26-33(29,30)16-19-8-6-5-7-9-19/h5-12,17-18,23,25-26H,13-16H2,1-4H3/t17-,18+,23+/m0/s1	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C	ITUDOLAPOXZKHG-YZZKKUAISA-N		chebi:24995		lincs	LSM-9529;	;formula	C24H33N3O5S
chebi:121740				N-[4-(5-oxazolyl)phenyl]benzamide		InChI=1S/C16H12N2O2/c19-16(13-4-2-1-3-5-13)18-14-8-6-12(7-9-14)15-10-17-11-20-15/h1-11H,(H,18,19)	264.279	C16H12N2O2	KCFZUNVAXAAJDD-UHFFFAOYSA-N	C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C3=CN=CO3		chebi:22702		lincs	LSM-33183;	;formula	C16H12N2O2
chebi:61306				alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-D-Manp		InChI=1S/C18H32O16/c19-1-4-8(23)11(26)15(16(29)30-4)34-18-13(28)14(9(24)6(3-21)32-18)33-17-12(27)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17-,18-/m1/s1	504.43710	alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-D-Man	(Man)3	alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose	LHAOFBCHXGZGOR-CCFXQEQMSA-N	alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-D-mannose	OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O	C18H32O16	Manalpha1->3Manalpha1->2Man				kegg	G01079;	;reaxys	7837762;	;formula	C18H32O16;	;pmid	18047546	8898075
chebi:5551				Guaifenesin		Guaifenesin	ROBITUSSIN (TN)	C10H14O4				cas	93-14-1;	;kegg	D00337;	;formula	C10H14O4
chebi:57404				prostaglandin F2alpha(1-)		InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1	(5Z,13E,15S)-9alpha,11alpha,15-trihydroxyprosta-5,13-dien-1-oate	prostaglandin F2alpha anion	prostaglandin F2alpha	[C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\\CCCC([O-])=O	353.474	PXGPLTODNUVGFL-YNNPMVKQSA-M	C20H33O5		chebi:59326		beilstein	6438364;	;metacyc	5Z13E-15S-9-ALPHA11-ALPHA15-TRIHY;	;formula	C20H33O5
chebi:46457				(2S)-2-(\{(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl\}amino)-2-(4-fluorophenyl)-N-[(4-nitrophenyl)sulfonyl]acetamide		558.56082	(2S)-2-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)-2-(4-FLUOROPHENYL)-N-[(4-NITROPHENYL)SULFONYL]ACETAMIDE	[H]N(C1=NC(=O)\\C(S1)=C(/[H])c1oc(c([H])c1[H])C([H])([H])C([H])([H])[H])[C@]([H])(C(=O)N([H])S(=O)(=O)c1c([H])c([H])c(c([H])c1[H])[N+]([O-])=O)c1c([H])c([H])c(F)c([H])c1[H]	RNPVTWTZIDCHEC-MSTPFNHUSA-N	C24H19FN4O7S2	InChI=1S/C24H19FN4O7S2/c1-2-17-9-10-18(36-17)13-20-22(30)27-24(37-20)26-21(14-3-5-15(25)6-4-14)23(31)28-38(34,35)19-11-7-16(8-12-19)29(32)33/h3-13,21H,2H2,1H3,(H,28,31)(H,26,27,30)/b20-13-/t21-/m0/s1	(2S)-2-({(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)-2-(4-fluorophenyl)-N-[(4-nitrophenyl)sulfonyl]ethanamide		chebi:35358		pdbechem	VR1;	;formula	C24H19FN4O7S2
chebi:77905				(R)-tioconazole		C16H13Cl3N2OS	1-[(2R)-2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole	Clc1sccc1CO[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl	InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2/t15-/m0/s1	QXHHHPZILQDDPS-HNNXBMFYSA-N	387.71100		chebi:77898		reaxys	6961340;	;formula	C16H13Cl3N2OS
chebi:126910				(5S,8R)-5-(2-methylpropyl)-8-(phenylmethyl)-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		DBONWOYYEUOBEW-MSOLQXFVSA-N	C20H28N4O2	CC(C)C[C@H]1COCN2C(=CN=N2)CC[C@@H](C(=O)N1)CC3=CC=CC=C3	InChI=1S/C20H28N4O2/c1-15(2)10-18-13-26-14-24-19(12-21-23-24)9-8-17(20(25)22-18)11-16-6-4-3-5-7-16/h3-7,12,15,17-18H,8-11,13-14H2,1-2H3,(H,22,25)/t17-,18+/m1/s1	356.463				lincs	LSM-38473;	;formula	C20H28N4O2
chebi:129980				(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-yl-1'-(2-thiazolylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		PPRTXVLQEFGUPH-NRFANRHFSA-N	497.655	CC(C)NC(=O)N1CC2(CCN(CC2)CC3=NC=CS3)C4=C([C@@H]1CO)N(C5=C4C=CC(=C5)OC)C	InChI=1S/C26H35N5O3S/c1-17(2)28-25(33)31-16-26(7-10-30(11-8-26)14-22-27-9-12-35-22)23-19-6-5-18(34-4)13-20(19)29(3)24(23)21(31)15-32/h5-6,9,12-13,17,21,32H,7-8,10-11,14-16H2,1-4H3,(H,28,33)/t21-/m0/s1	C26H35N5O3S				lincs	LSM-41531;	;formula	C26H35N5O3S
chebi:75116				1-acyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)		C28H49O13PR	1-acyl-2-(9Z)-octadecenoyl-3-myo-phosphatidyl-1D-mio-inositol(1-)	1-acyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1D-myo-inositol)	1-acyl-2-(9Z)-octadecenoyl-myo-glycero-3-phospho-1D-mio-inositol(1-)	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O		chebi:57880		formula	C28H49O13PR
chebi:84692				alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/20:0)		N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]icosanamide	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	Gb3(d18:1/20:0)	InChI=1S/C56H105NO18/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-44(62)57-39(40(61)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)38-70-54-50(68)47(65)52(42(36-59)72-54)75-56-51(69)48(66)53(43(37-60)73-56)74-55-49(67)46(64)45(63)41(35-58)71-55/h31,33,39-43,45-56,58-61,63-69H,3-30,32,34-38H2,1-2H3,(H,57,62)/b33-31+/t39-,40+,41+,42+,43+,45-,46-,47+,48+,49+,50+,51+,52+,53-,54+,55+,56-/m0/s1	1080.42880	LQRNTTGLRTZWKM-YYRNMFCDSA-N	C56H105NO18		chebi:36508		formula	C56H105NO18;	;lipid_maps_instance	LMSP0502AA03
chebi:86224				Amido Black 10B (acid form)		4-amino-5-hydroxy-3-[(p-nitrophenyl)azo]-6-(phenylazo)-naphthalene-2,7-disulfonic acid	4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-naphthalene-2,7-disulfonic acid	4-amino-5-hydroxy-3-[(E)-(4-nitrophenyl)diazenyl]-6-[(E)-phenyldiazenyl]naphthalene-2,7-disulfonic acid	HKJKONMZMPUGHJ-BZHOXZENSA-N	C22H16N6O9S2	572.52700	InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37)/b26-25+,27-24+	Nc1c(\\N=N\\c2ccc(cc2)[N+]([O-])=O)c(cc2cc(c(\\N=N\\c3ccccc3)c(O)c12)S(O)(=O)=O)S(O)(=O)=O		chebi:38210		cas	3121-74-2;	;formula	C22H16N6O9S2
chebi:28874		chebi:18877	chebi:494		phosphatidylinositol		phosphatidylinositols	PI	PtdIns		chebi:36315		wikipedia	Phosphatidylinositol;	;drugbank	DB02144;	;pmid	23015060	19456874	18189424	17417879	15967713	23118092	15634688;	;formula	
chebi:31022				(+/-)-6-Acetonyldihydrosanguinarine		(+/-)-6-Acetonyldihydrosanguinarine	CN1C(CC(C)=O)c2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12	InChI=1S/C23H19NO5/c1-12(25)7-17-21-14(5-6-18-23(21)29-11-26-18)15-4-3-13-8-19-20(28-10-27-19)9-16(13)22(15)24(17)2/h3-6,8-9,17H,7,10-11H2,1-2H3	C23H19NO5	(+/-)-8-Acetonyldihydrosanguinarine	6-Acetonyl-5,6-dihydrosanguinarine	ONEHMWWDDDSJBB-UHFFFAOYSA-N	389.402				kegg	C12201;	;knapsack	C00027777	C00024626;	;formula	C23H19NO5
chebi:43390				2-(3-methoxyphenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide		C18H21N3O6S3	6-[N-(3-METHOXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE	471.57396	2-(3-methoxyphenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide		chebi:35358		pdbechem	INL;	;formula	C18H21N3O6S3
chebi:115216				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@H]1C)C)OC)C	C24H35N3O5	445.553	InChI=1S/C24H35N3O5/c1-6-22(28)27-12-15(2)21(31-5)13-26(4)24(30)19-11-18(25-23(29)17-7-8-17)9-10-20(19)32-14-16(27)3/h9-11,15-17,21H,6-8,12-14H2,1-5H3,(H,25,29)/t15-,16+,21-/m0/s1	FNRFWBTYLPGHMZ-MRUHUIDDSA-N		chebi:24995		lincs	LSM-26675;	;formula	C24H35N3O5
chebi:28838		chebi:43817	chebi:27324	chebi:6576		lutein		E 161b	Xanthophyll	CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C	InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1	Lutein	(3R,3'R,6'R)-beta,epsilon-carotene-3,3'-diol	KBPHJBAIARWVSC-RGZFRNHPSA-N	lutein	568.87144	(3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL	C40H56O2	Bo-Xan				wikipedia	Lutein;	;pdbechem	LUT;	;kegg	C08601;	;formula	C40H56O2;	;lipid_maps_instance	LMPR01070274;	;beilstein	2068550;	;metacyc	CPD1F-119;	;knapsack	C00003776;	;pmid	14670087	24451312	10714278	23543147;	;cas	127-40-2;	;hmdb	HMDB03233;	;drugbank	DB00137;	;reaxys	2068550
chebi:33897				iduronic acids				chebi:24592		formula	
chebi:59470				alpha-L-Rhap2,3Me2-(1->2)-alpha-L-Rhap3Me		CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](O)O[C@@H](C)[C@H](O)[C@H]2OC)[C@@H]1OC	352.37740	6-deoxy-2-O-(6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranosyl)-3-O-methyl-alpha-L-mannopyranose	InChI=1S/C15H28O9/c1-6-8(16)10(19-3)12(14(18)22-6)24-15-13(21-5)11(20-4)9(17)7(2)23-15/h6-18H,1-5H3/t6-,7-,8-,9-,10+,11+,12+,13+,14+,15-/m0/s1	C15H28O9	KPABGRBZXZVGRX-ACTSOFCJSA-N	Mycobacterium leprae PGL-1 inner disaccharide	6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranosyl-(1->2)-6-deoxy-3-O-methyl-alpha-L-mannopyranose	2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranose				pmid	9465158;	;formula	C15H28O9
chebi:62505				demethylspheroidene		InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17-21,23-27,29-31,41H,13,16,22,28,32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+	IKOGZSUEGBDVQU-XZXJNJSQSA-N	demethylspheroidene	(3E)-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-caroten-1-ol	C40H58O	554.88790	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\CC(C)(C)O	(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-2-ol				kegg	C15898;	;knapsack	C00000923;	;pmid	7358679	9470222	16158287	16228308	16086104;	;formula	C40H58O;	;reaxys	1897157
chebi:62448				indole-3-carboxylate		KMAKOBLIOCQGJP-UHFFFAOYSA-M	1H-indole-3-carboxylate	indole-3-carboxylate	C9H6NO2	InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)/p-1	160.14940	[O-]C(=O)c1c[nH]c2ccccc12		chebi:35757		pmid	12506977;	;formula	C9H6NO2;	;metacyc	CPD-13135
chebi:119674				N-pentacosanoyl-14-methylhexadecasphingosine-1-phosphocholine		SM (d17:1;3/25:0)	C47H95N2O6P	815.243	InChI=1S/C47H95N2O6P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-34-37-40-47(51)48-45(43-55-56(52,53)54-42-41-49(4,5)6)46(50)39-36-33-30-28-27-29-32-35-38-44(3)8-2/h36,39,44-46,50H,7-35,37-38,40-43H2,1-6H3,(H-,48,51,52,53)/b39-36+/t44?,45-,46+/m0/s1	IUXQQZFJFXDYQR-VOGAPEMXSA-N	C(CCCCCC(CC)C)CC\\C=C\\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]	N-pentacosanoyl-14-methylhexadecasphing-4-enine-1-phosphocholine	SM 42:1;3	(2S,3R,4E)-3-hydroxy-14-methyl-2-(pentacosanoylamino)hexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate		chebi:72533		pmid	23894595;	;formula	C47H95N2O6P
chebi:116246				(2S)-2-[[(2-chlorophenyl)-oxomethyl]amino]-3-methylbutanoic acid (3-cyano-4-imino-2-oxopentyl) ester		InChI=1S/C18H20ClN3O4/c1-10(2)16(22-17(24)12-6-4-5-7-14(12)19)18(25)26-9-15(23)13(8-20)11(3)21/h4-7,10,13,16,21H,9H2,1-3H3,(H,22,24)/t13?,16-/m0/s1	CC(C)[C@@H](C(=O)OCC(=O)C(C#N)C(=N)C)NC(=O)C1=CC=CC=C1Cl	377.823	C18H20ClN3O4	KZPBGGBSVDFJRX-VYIIXAMBSA-N		chebi:16180		lincs	LSM-27701;	;formula	C18H20ClN3O4
chebi:111926				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C	InChI=1S/C27H37N3O4/c1-6-14-30-16-19(2)25(33-5)17-29(4)27(32)23-15-22(12-13-24(23)34-18-20(30)3)28-26(31)21-10-8-7-9-11-21/h7-13,15,19-20,25H,6,14,16-18H2,1-5H3,(H,28,31)/t19-,20-,25+/m0/s1	SWHZQECMUFTZAT-ZYLNGJIFSA-N	467.601	C27H37N3O4		chebi:24995		lincs	LSM-23339;	;formula	C27H37N3O4
chebi:105222				1,3-dimethyl-5-[[5-(phenylthio)-2-furanyl]methylidene]-1,3-diazinane-2,4,6-trione		C17H14N2O4S	CN1C(=O)C(=CC2=CC=C(O2)SC3=CC=CC=C3)C(=O)N(C1=O)C	QGBHZVPOCRMPSM-UHFFFAOYSA-N	InChI=1S/C17H14N2O4S/c1-18-15(20)13(16(21)19(2)17(18)22)10-11-8-9-14(23-11)24-12-6-4-3-5-7-12/h3-10H,1-2H3	342.371		chebi:35683		lincs	LSM-16585;	;formula	C17H14N2O4S
chebi:122483				1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-3-propylurea		CCCNC(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CC(=O)N2CCN(CC2)C	InChI=1S/C17H32N4O4/c1-3-6-18-17(24)19-14-5-4-13(25-15(14)12-22)11-16(23)21-9-7-20(2)8-10-21/h13-15,22H,3-12H2,1-2H3,(H2,18,19,24)/t13-,14+,15-/m1/s1	C17H32N4O4	XCSADXMQLTVTGS-QLFBSQMISA-N	356.461				lincs	LSM-33926;	;formula	C17H32N4O4
chebi:100196				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclopentylacetamide		BEWGTMHICYCEOA-VKSDOSABSA-N	424.513	InChI=1S/C20H28N2O6S/c1-29(25,26)22-13-6-7-17-15(8-13)16-9-14(27-18(11-23)20(16)28-17)10-19(24)21-12-4-2-3-5-12/h6-8,12,14,16,18,20,22-23H,2-5,9-11H2,1H3,(H,21,24)/t14-,16+,18+,20-/m1/s1	C20H28N2O6S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NC4CCCC4		chebi:35358		lincs	LSM-11573;	;formula	C20H28N2O6S
chebi:106570				2-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C27H36N4O6/c1-18-14-31(26(33)13-20-8-6-7-11-28-20)19(2)16-37-23-12-21(29-25(32)17-35-4)9-10-22(23)27(34)30(3)15-24(18)36-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,29,32)/t18-,19-,24-/m1/s1	C27H36N4O6	512.599	PYPDZGGBRRHRLK-KHCICDEESA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3		chebi:24995		lincs	LSM-17928;	;formula	C27H36N4O6
chebi:76471				(2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4-)		C51H78N7O17P3S	(2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA	LMOWYHIJZNHOAB-MYOGIKSTSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,15Z,18Z,21Z,24Z,27Z)-triaconta-2,15,18,21,24,27-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C51H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,30-31,38-40,44-46,50,61-62H,4,7,10,13,16,19-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,31-30+/t40-,44-,45-,46+,50-/m1/s1	1186.18800	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	2trans,15cis,18cis,21cis,24cis,27cis-triacontahexaenoyl-CoA(4-)	(2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-coenzyme A(4-)		chebi:58856		formula	C51H78N7O17P3S
chebi:63545				(6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA		InChI=1S/C39H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,14-15,26-28,32-34,38,49-50H,4,7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b6-5-,9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1	18:4(n-3)	DDHCSALWDPRVCN-USWKVXSKSA-N	all-cis-6,9,12,15-octadecatetraenoyl-CoA	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1025.93300	6Z,9Z,12Z,15Z-Octadecatetraenoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,151-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}	C39H62N7O17P3S	Stearidonoyl-CoA		chebi:33184	chebi:76185	chebi:51006		kegg	C16163;	;formula	C39H62N7O17P3S
chebi:67203				N,N'-(p-xylylidene)bis(aminoguanidine)		DJQYBCUFGZTQSR-UHFFFAOYSA-N	C10H14N8	246.27180	[H]C(=NNC(N)=N)c1ccc(cc1)C([H])=NNC(N)=N	InChI=1S/C10H14N8/c11-9(12)17-15-5-7-1-2-8(4-3-7)6-16-18-10(13)14/h1-6H,(H4,11,12,17)(H4,13,14,18)	N,N-(4-Xylylidene)bisaminoguanidine				cas	1945-65-9;	;formula	C10H14N8
chebi:23203				cholestenoyl-CoA		cholestenoyl-coenzyme As	InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/t27-,28+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1	1164.13900	C48H76N7O18P3S	cholestenoyl-coenzyme A	QHTNQHCVKNUPEI-ZAXAEIALSA-N	C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	cholestenoyl-CoAs		chebi:52135		formula	C48H76N7O18P3S
chebi:43669				3-\{(2Z)-2-\{[3-(2-carboxyethyl)-5-\{(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl\}-4-methyl-1H-pyrrol-2-yl]methylene\}-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2H-pyrrol-3-yl\}propanoic acid		584.66230	DKMLMZVDTGOEGU-ISEYCTJISA-N	[H]OC(=O)C([H])([H])C([H])([H])C1=C(C(=N\\C\\1=C(\\[H])c1n([H])c(\\C([H])=C2N([H])C(=O)[C@]([H])(C/2=C(/[H])C([H])([H])[H])C([H])([H])[H])c(c1C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])[H])/C([H])=C1N([H])C(=O)C(C([H])=C([H])[H])=C\\1C([H])([H])[H])C([H])([H])[H]	InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7+,26-13-,27-14-,28-15-/t19-/m0/s1	C33H36N4O6	3-{(2Z)-2-{[3-(2-CARBOXYETHYL)-5-{(Z)-[(3E,4S)-3-ETHYLIDENE-4-METHYL-5-OXOPYRROLIDIN-2-YLIDENE]METHYL}-4-METHYL-1H-PYRROL-2-YL]METHYLENE}-4-METHYL-5-[(Z)-(3-METHYL-5-OXO-4-VINYL-1,5-DIHYDRO-2H-PYRROL-2-YLIDENE)METHYL]-2H-PYRROL-3-YL}PROPANOIC ACID				pdbechem	LBV;	;formula	C33H36N4O6
chebi:33101		chebi:29784	chebi:29332	chebi:39851		nitrogen dioxide		nitrosooxidanyl	(NO2)(.)	nitrogen dioxide	NO2	NO2(.)	dioxidonitrogen(.)	nitryl	nitrogen(IV) oxide	O=[N]=O	JCXJVPUVTGWSNB-UHFFFAOYSA-N	NITROGEN DIOXIDE	InChI=1S/NO2/c2-1-3	Stickstoffdioxid	46.00554	ONO(.)	[NO2]				cas	10102-44-0;	;pdbechem	2NO;	;gmelin	976;	;molbase	939;	;formula	46.00554	NO2
chebi:99264				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C24H37N5O5S/c1-7-10-29-12-17(2)22(33-6)13-28(5)24(30)20-9-8-19(11-21(20)34-15-18(29)3)26-35(31,32)23-14-27(4)16-25-23/h8-9,11,14,16-18,22,26H,7,10,12-13,15H2,1-6H3/t17-,18+,22+/m1/s1	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)OC[C@@H]1C)C)OC)C	C24H37N5O5S	507.648	LWIIWTGMFNHRDM-FGSXEWAUSA-N		chebi:24995		lincs	LSM-10643;	;formula	C24H37N5O5S
chebi:28981		chebi:5317	chebi:24213		gentianine		175.18400	InChI=1S/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2	4-(2-hydroxyethyl)-5-vinylnicotinic acid gamma-lactone	C=Cc1cncc2C(=O)OCCc12	DFNZYFAJQPLJFI-UHFFFAOYSA-N	5-ethenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one	C10H9NO2		chebi:25000		cas	439-89-4;	;beilstein	137011;	;kegg	C06525;	;knapsack	C00001977;	;formula	C10H9NO2
chebi:74191				N-(2-hydroxyheptadecanoyl)-4-hydroxy-15-methylhexadecasphinganine		C34H69NO5	CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]heptadecanamide	N-(2-hydroxyheptadecanoyl)-4-hydroxy-15-methylhexadecahydrosphingosine	571.91540	UIAASCNHEULOIU-KHDKDNTOSA-N	InChI=1S/C34H69NO5/c1-4-5-6-7-8-9-10-11-12-13-18-21-24-27-32(38)34(40)35-30(28-36)33(39)31(37)26-23-20-17-15-14-16-19-22-25-29(2)3/h29-33,36-39H,4-28H2,1-3H3,(H,35,40)/t30-,31+,32?,33-/m0/s1		chebi:71234		formula	C34H69NO5
chebi:64013				octadecatetraenedioic acid		octadecatetraenedioic acids		chebi:28383		formula	
chebi:109331				2-[(4-chlorophenyl)methylthio]-5-[3-(1-piperidinylsulfonyl)phenyl]-1,3,4-oxadiazole		C20H20ClN3O3S2	InChI=1S/C20H20ClN3O3S2/c21-17-9-7-15(8-10-17)14-28-20-23-22-19(27-20)16-5-4-6-18(13-16)29(25,26)24-11-2-1-3-12-24/h4-10,13H,1-3,11-12,14H2	C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C3=NN=C(O3)SCC4=CC=C(C=C4)Cl	449.977	MIOXIBMYFKDWGM-UHFFFAOYSA-N		chebi:35358		lincs	LSM-20729;	;formula	C20H20ClN3O3S2
chebi:99232				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		ISBRQPNQXSURAN-QEJRMIRFSA-N	InChI=1S/C28H34N2O6/c1-17(18-5-3-2-4-6-18)29-26(32)15-21-14-23-22-13-20(30-28(33)19-9-11-34-12-10-19)7-8-24(22)36-27(23)25(16-31)35-21/h2-8,13,17,19,21,23,25,27,31H,9-12,14-16H2,1H3,(H,29,32)(H,30,33)/t17-,21+,23+,25-,27-/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	C28H34N2O6	494.580				lincs	LSM-10611;	;formula	C28H34N2O6
chebi:68062				kabiramide B		InChI=1S/C47H69N5O14/c1-26-18-32(65-47(48)58)20-42(57)66-40(21-39(59-8)27(2)14-15-37(55)30(5)43(60-9)28(3)16-17-52(7)25-53)29(4)36(54)12-11-13-41-49-34(23-62-41)45-51-35(24-64-45)46-50-33(22-63-46)44(61-10)31(6)38(56)19-26/h11,13,16-17,22-32,36,38-40,43-44,54,56H,12,14-15,18-21H2,1-10H3,(H2,48,58)/b13-11+,17-16+/t26-,27-,28+,29+,30-,31-,32-,36-,38-,39-,40-,43+,44+/m0/s1	CO[C@@H](C[C@@H]1OC(=O)C[C@H](C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\\C=C\\C[C@H](O)[C@H]1C)n2)OC(N)=O)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)\\C=C\\N(C)C=O	928.07590	SVDMAXBQMZIUPX-QSPXEARGSA-N	C47H69N5O14		chebi:49193		pmid	21410162;	;formula	C47H69N5O14
chebi:92879				1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-fluorophenyl)sulfonylpiperazine		C18H19FN2O6S2	HBYUOPZPUFKIMC-UHFFFAOYSA-N	InChI=1S/C18H19FN2O6S2/c19-14-1-3-15(4-2-14)28(22,23)20-7-9-21(10-8-20)29(24,25)16-5-6-17-18(13-16)27-12-11-26-17/h1-6,13H,7-12H2	442.485	C1CN(CCN1S(=O)(=O)C2=CC=C(C=C2)F)S(=O)(=O)C3=CC4=C(C=C3)OCCO4		chebi:35358		lincs	LSM-3116;	;formula	C18H19FN2O6S2
chebi:84582				schizokinen		CC(=O)N(O)CCCNC(=O)CC(O)(CC(=O)NCCCN(O)C(C)=O)C(O)=O	420.41490	YILWWVUXGMGOAM-UHFFFAOYSA-N	C16H28N4O9	4-({3-[acetyl(hydroxy)amino]propyl}amino)-2-[2-({3-[acetyl(hydroxy)amino]propyl}amino)-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid	InChI=1S/C16H28N4O9/c1-11(21)19(28)7-3-5-17-13(23)9-16(27,15(25)26)10-14(24)18-6-4-8-20(29)12(2)22/h27-29H,3-10H2,1-2H3,(H,17,23)(H,18,24)(H,25,26)		chebi:52618	chebi:24650		cas	35418-52-1;	;pmid	4960152	4332462	16346301	6806241;	;formula	C16H28N4O9;	;reaxys	2492423
chebi:98762				1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		KAHNNCGHTWSOBA-SEAFADMZSA-N	554.722	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3	C31H46N4O5	InChI=1S/C31H46N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,36H,10-12,17,19-21H2,1-6H3,(H,32,38)/t22-,23+,24+,29-/m0/s1		chebi:24995		lincs	LSM-10141;	;formula	C31H46N4O5
chebi:94935				1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea		596.697	C30H36N4O7S	InChI=1S/C30H36N4O7S/c1-20-17-34(21(2)19-35)29(36)25-11-8-12-26(32-30(37)31-22-9-6-5-7-10-22)28(25)41-27(20)18-33(3)42(38,39)24-15-13-23(40-4)14-16-24/h5-16,20-21,27,35H,17-19H2,1-4H3,(H2,31,32,37)/t20-,21+,27-/m1/s1	FVBMANNWVHBCBY-PBDKAQRYSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO		chebi:35358		lincs	LSM-6154;	;formula	C30H36N4O7S
chebi:22440		chebi:10318		alpha-N-substituted L-arginine		C6H13N4O2R	NC(=N)NCCC[C@H](N[*])C(O)=O	alpha-N-substituted L-arginines		chebi:33575		kegg	C04026;	;formula	C6H13N4O2R
chebi:17247		chebi:7300	chebi:12603	chebi:21741		N-isopropylammelide		C6H10N4O2	InChI=1S/C6H10N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H3,7,8,9,10,11,12)	N-Isopropylammelide	CC(C)Nc1nc(O)nc(O)n1	DBFMBHXVWIURSV-UHFFFAOYSA-N	N-isopropylammelide	6-(isopropylamino)-1,3,5-triazine-2,4-diol	170.16936				um-bbd_compid	c0162;	;kegg	C06553;	;formula	C6H10N4O2;	;cas	35200-63-6;	;beilstein	515389;	;pmid	17660279	9422605	18237303	19581468;	;reaxys	515389
chebi:295756				decyltrimethylammonium bromide		280.28800	C13H30BrN	Trimethyldecylammonium bromide	N,N,N-Trimethyldecylammonium bromide	PLMFYJJFUUUCRZ-UHFFFAOYSA-M	InChI=1S/C13H30N.BrH/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;/h5-13H2,1-4H3;1H/q+1;/p-1	N,N,N-Trimethyl-1-decanaminium bromide	n-Decyltrimethylammonium bromide	DTAB	[Br-].CCCCCCCCCC[N+](C)(C)C	N,N,N-trimethyldecan-1-aminium bromide				cas	2082-84-0;	;beilstein	3915222;	;pmid	17181236	6196640	24574926	24865843	9357523	24000823	24095792;	;formula	C13H30BrN;	;reaxys	3915222
chebi:47492				3-BROMO-7-NITROINDAZOLE		3-bromo-7-nitro-1H-indazole	3-BROMO-7-NITROINDAZOLE	InChI=1S/C7H4BrN3O2/c8-7-4-2-1-3-5(11(12)13)6(4)9-10-7/h1-3H,(H,9,10)	NFSTZPMYAZRZPC-UHFFFAOYSA-N	[H]c1c([H])c([N+]([O-])=O)c2n([H])nc(Br)c2c1[H]	C7H4BrN3O2	242.02968				pdbechem	INE;	;lincs	LSM-20959;	;formula	C7H4BrN3O2
chebi:70205				cassiaoccidentalin B		(1R)-1,5-anhydro-6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-L-ribo-hex-3-ulose	576.50280	C27H28O14	WGIMZJFXUGTVFX-RUYCBFJTSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@H](O[C@@H](C)[C@H](O)C2=O)c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C27H28O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19-20,22,24-29,31-35,37H,1-2H3/t8-,9-,19-,20-,22+,24+,25+,26-,27-/m0/s1				pmid	21080643;	;formula	C27H28O14;	;reaxys	8530621
chebi:132740				N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoic acid		N-[12(S)-HPETE]-gamma-aminobutyric acid	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyric acid	C(=C/[C@H](C/C=C\\CCCCC)OO)\\C=C/C/C=C\\CCCC(=O)NCCCC(O)=O	421.571	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoyl]-gamma-aminobutyric acid	C24H39NO5	InChI=1S/C24H39NO5/c1-2-3-4-5-10-13-17-22(30-29)18-14-11-8-6-7-9-12-15-19-23(26)25-21-16-20-24(27)28/h7-11,13-14,18,22,29H,2-6,12,15-17,19-21H2,1H3,(H,25,26)(H,27,28)/b9-7-,11-8-,13-10-,18-14+/t22-/m0/s1	4-{[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino}butanoic acid	N-[12(S)-HPETE]-GABA	OFKDGLASQWCAIZ-YLIHFPLRSA-N	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoyl]-gamma-aminobutanoic acid		chebi:61051	chebi:51569	chebi:29348		formula	C24H39NO5
chebi:107645				2-cyano-3-(3,4-dihydroxyphenyl)-2-propenoic acid 2-thiophen-2-ylethyl ester		C1=CSC(=C1)CCOC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N	KCGLTUBCAGZLHP-UHFFFAOYSA-N	315.345	C16H13NO4S	InChI=1S/C16H13NO4S/c17-10-12(8-11-3-4-14(18)15(19)9-11)16(20)21-6-5-13-2-1-7-22-13/h1-4,7-9,18-19H,5-6H2		chebi:24689		lincs	LSM-19011;	;formula	C16H13NO4S
chebi:78104				1-dodecyl-sn-glycero-3-phosphocholine		1-lauryl-sn-glycero-3-phosphocholine	1-O-dodecyl-sn-glycero-3-phosphocholine	425.54020	C20H44NO6P	1-O-lauryl-sn-glycero-3-phosphocholine	InChI=1S/C20H44NO6P/c1-5-6-7-8-9-10-11-12-13-14-16-25-18-20(22)19-27-28(23,24)26-17-15-21(2,3)4/h20,22H,5-19H2,1-4H3/t20-/m1/s1	(2R)-2-hydroxy-3-(dodecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	URUYDXJUCOUNCY-HXUWFJFHSA-N	CCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C		chebi:30909		pmid	10504265;	;formula	C20H44NO6P
chebi:83324				pent-2-enoyl-CoA(4-)		GJSFKOVNQYGUGN-ZMHDXICWSA-J	845.60500	InChI=1S/C26H42N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h5-6,13-15,19-21,25,36-37H,4,7-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1	C26H38N7O17P3S	CCC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:60015		formula	C26H38N7O17P3S
chebi:29995				aspartate(2-)		C4H5NO4	2-aminosuccinate	aspartic acid dianion	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2	CKLJMWTZIZZHCS-UHFFFAOYSA-L	NC(CC([O-])=O)C([O-])=O	aspartate(2-)	2-aminobutanedioate	131.08684	aspartate		chebi:61336	chebi:132943		formula	C4H5NO4
chebi:110322				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4CC4	C21H28N2O6	InChI=1S/C21H28N2O6/c1-27-11-20(26)23-13-4-5-17-15(6-13)16-7-14(28-18(10-24)21(16)29-17)8-19(25)22-9-12-2-3-12/h4-6,12,14,16,18,21,24H,2-3,7-11H2,1H3,(H,22,25)(H,23,26)/t14-,16-,18-,21+/m0/s1	404.458	IMUPCUMLIPIWQW-YZZRYBLGSA-N				lincs	LSM-21771;	;formula	C21H28N2O6
chebi:131740				PC(0:0/18:1)		521.348145	[C@@H](CO)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*	C26H52NO7P		chebi:64566		formula	C26H52NO7P
chebi:100966				N-[(2R,4aR,12aR)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide		CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)C(F)(F)F)CC(=O)NC5CC6=CC=CC=C6C5	607.621	CCWJWXJNOLFYBD-NLFWHDTNSA-N	InChI=1S/C33H32F3N3O5/c1-39-27-12-11-25(17-30(40)37-24-14-20-4-2-3-5-21(20)15-24)44-29(27)18-43-28-13-10-23(16-26(28)32(39)42)38-31(41)19-6-8-22(9-7-19)33(34,35)36/h2-10,13,16,24-25,27,29H,11-12,14-15,17-18H2,1H3,(H,37,40)(H,38,41)/t25-,27-,29+/m1/s1	C33H32F3N3O5				lincs	LSM-12339;	;formula	C33H32F3N3O5
chebi:82304				1-Amino-2,4-dibromoanthraquinone		C14H7Br2NO2	Nc1c(Br)cc(Br)c2C(=O)c3ccccc3C(=O)c12	ZINRVIQBCHAZMM-UHFFFAOYSA-N	InChI=1S/C14H7Br2NO2/c15-8-5-9(16)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2	381.01900		chebi:22580		cas	81-49-2;	;kegg	C19211;	;formula	C14H7Br2NO2
chebi:119813				N'-[(3-nitrophenyl)-oxomethyl]-2-pyridinecarbohydrazide		AJGFPENPQSUXJX-UHFFFAOYSA-N	InChI=1S/C13H10N4O4/c18-12(9-4-3-5-10(8-9)17(20)21)15-16-13(19)11-6-1-2-7-14-11/h1-8H,(H,15,18)(H,16,19)	286.243	C1=CC=NC(=C1)C(=O)NNC(=O)C2=CC(=CC=C2)[N+](=O)[O-]	C13H10N4O4		chebi:26420	chebi:33859		lincs	LSM-31257;	;formula	C13H10N4O4
chebi:53766		chebi:494206		acenocoumarol		CC(=O)CC(c1ccc(cc1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O	353.32550	Nicumalon	Acenocumarolo	acenocoumarol	C19H15NO6	InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3	Acenokumarin	Nicoumalone	acenocumarol	4-Hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one	3-(alpha-p-Nitrophenyl-beta-acetylethyl)-4-hydroxycoumarin	3-(alpha-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin	Nitrophenylacetylethyl-4-hydroxycoumarine	3-(alpha-Acetonyl-p-nitrobenzyl)-4-hydroxycoumarin	4-Hydroxy-3-(1-(4-nitrophenyl)-3-oxobutyl)-2H-1-benzopyran-2-one	4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one	3-(alpha-(p-Nitrophenol)-beta-acetylethyl)-4-hydroxycoumarin	acenocoumarolum	3-(alpha-(4'-Nitrophenyl)-beta-acetylethyl)-4-hydroxycoumarin	Acenocoumarin	Nitrovarfarian	Nitrowarfarin	VABCILAOYCMVPS-UHFFFAOYSA-N		chebi:51867		beilstein	1269370;	;lincs	LSM-5112;	;kegg	D07064;	;formula	C19H15NO6;	;patent	US2648682;	;cas	152-72-7;	;drugbank	DB01418;	;reaxys	1269370;	;pmid	17275317
chebi:613				1-Caffeoyl-4-deoxyquinic acid		1-Caffeoyl-4-deoxyquinic acid	InChI=1S/C16H18O8/c17-10-6-11(18)8-16(7-10,15(22)23)24-14(21)4-2-9-1-3-12(19)13(20)5-9/h1-5,10-11,17-20H,6-8H2,(H,22,23)/b4-2+/t10-,11-/m0/s1	338.310	O[C@H]1C[C@H](O)C[C@](C1)(OC(=O)\\C=C\\c1ccc(O)c(O)c1)C(O)=O	C16H18O8	IQRPXVABWMLCMZ-LOMYTOQZSA-N		chebi:24689		cas	153444-59-8;	;kegg	C10432;	;knapsack	C00002717;	;formula	C16H18O8
chebi:36066				prostaglandins Falpha		C5H8O2R2	100.11580	O[C@H]1C[C@@H](O)[C@H]([*])[C@H]1[*]		chebi:26340		formula	C5H8O2R2
chebi:77685				1,2-dioleoyl-3-lauroyl-sn-glycerol		SJWUGKDDADDDHD-ZITMFCPVSA-N	803.28850	InChI=1S/C51H94O6/c1-4-7-10-13-16-19-21-23-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-28-26-24-22-20-17-14-11-8-5-2/h23-26,48H,4-22,27-47H2,1-3H3/b25-23-,26-24-/t48-/m0/s1	CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1,2-di-(9Z)-octadecenoyl-3-dodecanoyl-sn-glycerol	C51H94O6	3-(dodecanoyloxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate		chebi:64615	chebi:87659		reaxys	7173834;	;formula	C51H94O6
chebi:78655				N-acylsphinganine-1-phosphoethanolamine zwitterion		C21H44N2O6PR	N-acyldihydroceramide-1-phosphoethanolamine zwitterion	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC([*])=O	N-acylsphinganine-1-phosphoethanolamine		chebi:73202		pmid	19454763;	;formula	C21H44N2O6PR
chebi:15496		chebi:1787	chebi:11962	chebi:20319		4-aminobutanoyl-CoA		4-aminobutanoyl-coenzyme A	gamma-aminobutanoyl-coenzyme A	InChI=1S/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1	852.63992	gamma-aminobutyryl-CoA	4-Aminobutanoyl-CoA	C25H43N8O17P3S	4-butyryl-coenzyme A	gamma-aminobutyryl-coenzyme A	GABA-CoA	omega-aminobutyryl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-aminobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCN	HHFBTTVZSVBPFP-CITAKDKDSA-N	gamma-aminobutanoyl-CoA	omega-aminobutyryl-coenzyme A	4-butyryl-CoA	GABA-coenzyme A		chebi:22500		kegg	C02801;	;formula	C25H43N8O17P3S
chebi:104493				1-(3-fluorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		ACQKEKFFNOLIKU-RRQZXNHTSA-N	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C	InChI=1S/C27H37FN4O4/c1-6-12-32-15-18(2)25(35-5)16-31(4)26(33)23-14-22(10-11-24(23)36-17-19(32)3)30-27(34)29-21-9-7-8-20(28)13-21/h7-11,13-14,18-19,25H,6,12,15-17H2,1-5H3,(H2,29,30,34)/t18-,19-,25+/m1/s1	500.607	C27H37FN4O4		chebi:24995		lincs	LSM-15857;	;formula	C27H37FN4O4
chebi:3711				Cinnamodial		CC(=O)O[C@@H]1C=C(C=O)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12	UKLMEFSRPRDOLD-YQFWSFKMSA-N	Cinnamodial	308.370	InChI=1S/C17H24O5/c1-11(20)22-13-8-12(9-18)17(21,10-19)16(4)7-5-6-15(2,3)14(13)16/h8-10,13-14,21H,5-7H2,1-4H3/t13-,14+,16+,17-/m1/s1	C17H24O5		chebi:26878		cas	23599-45-3;	;kegg	C09638;	;knapsack	C00003117;	;formula	C17H24O5
chebi:130583				(3R,6aS,8S,10aS)-8-[2-(cyclobutylamino)-2-oxoethyl]-N-(4-fluorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C1CC(C1)NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)NC4=CC=C(C=C4)F)O	435.490	InChI=1S/C22H30FN3O5/c23-14-4-6-16(7-5-14)25-22(29)26-11-17(27)12-30-13-20-19(26)9-8-18(31-20)10-21(28)24-15-2-1-3-15/h4-7,15,17-20,27H,1-3,8-13H2,(H,24,28)(H,25,29)/t17-,18+,19+,20-/m1/s1	C22H30FN3O5	USTKRYYMXKIIKC-FUMNGEBKSA-N				lincs	LSM-42132;	;formula	C22H30FN3O5
chebi:63307				10-deoxymethymycin(1+)		C25H44NO6	Antibiotic YC 17(1+)	454.62000	10-deoxymethymycin	(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylammonio)-beta-D-xylo-hexopyranoside	DZGHWPQKGWXOHD-NHLONWFASA-O	YC-17(1+)	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@H]1C	InChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/p+1/b11-10+/t14-,15-,16+,17-,18-,19+,21-,22-,23+,25+/m1/s1				pmid	18548476	20695498	17049185;	;formula	C25H44NO6
chebi:59959				(3R,6E)-nerolidol		(3R)-(6E)-nerolidol	C15H26O	222.36630	FQTLCLSUCSAZDY-GOFCXVBSSA-N	(3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol	CC(C)=CCC\\C(C)=C\\CC[C@@](C)(O)C=C	InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m0/s1	(3R,6E)-nerolidol		chebi:7524		beilstein	4307250;	;pmid	12481088;	;formula	C15H26O
chebi:30686				ruthenium(2+)		Ruthenium, ion(2+)	Ru	101.07000	YAYGSLOSTXKUBW-UHFFFAOYSA-N	ruthenium(2+)	[Ru++]	ruthenium(2+) ion	Ru(2+)	InChI=1S/Ru/q+2	ruthenium(II) cation				cas	22541-59-9;	;gmelin	85872;	;formula	Ru
chebi:122299				2-[(2S,5R,6R)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(4-methoxyphenyl)methyl]acetamide		C24H29N3O7	BXPDQGCNKCQIEP-JQVVWYNYSA-N	InChI=1S/C24H29N3O7/c1-31-17-5-2-15(3-6-17)12-25-23(29)11-18-7-8-19(22(13-28)34-18)27-24(30)26-16-4-9-20-21(10-16)33-14-32-20/h2-6,9-10,18-19,22,28H,7-8,11-14H2,1H3,(H,25,29)(H2,26,27,30)/t18-,19+,22-/m0/s1	COC1=CC=C(C=C1)CNC(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	471.504				lincs	LSM-33742;	;formula	C24H29N3O7
chebi:15494		chebi:1709	chebi:11903	chebi:20234		3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA		3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA	InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27?,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	SBYLHTNKEWSLBA-UVNMPUASSA-N	1184.17100	C48H80N7O19P3S	[H][C@@](C)(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C	3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-coenzyme A	3alpha,7alpha-dihydroxy-5beta-cholestanoyl-CoA		chebi:23197		kegg	C04644;	;pmid	3183523;	;formula	C48H80N7O19P3S
chebi:65828				elaeodendroside T		InChI=1S/C32H44O10/c1-16-10-25(37-5)32(36)28(39-16)41-22-12-19-6-7-21-20(29(19,3)13-23(22)42-32)8-9-30(4)27(18-11-26(34)38-15-18)24(40-17(2)33)14-31(21,30)35/h11-12,16,20-25,27-28,35-36H,6-10,13-15H2,1-5H3/t16-,20+,21-,22-,23-,24+,25-,27+,28+,29+,30-,31+,32+/m1/s1	588.68580	C32H44O10	CTLHRQFAFGUEQH-HAVIGHGVSA-N	[H][C@@]12C[C@@]3(C)C(CC[C@]4([H])[C@]3([H])CC[C@]3(C)[C@H]([C@H](C[C@]43O)OC(C)=O)C3=CC(=O)OC3)=C[C@@]1([H])O[C@]1([H])O[C@H](C)C[C@@H](OC)[C@]1(O)O2	(1R,2S,3aS,3bR,6aR,7aS,9R,11R,11aS,12aR,13aR,13bS,15aR)-3a,11a-dihydroxy-11-methoxy-9,13a,15a-trimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-2,3,3a,3b,4,5,6a,9,10,11,11a,12a,13,13a,13b,14,15,15a-octadecahydro-1H,7aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-2-yl acetate		chebi:47622	chebi:50523	chebi:37407	chebi:26766		chemspider	20567917;	;pmid	17547460;	;formula	C32H44O10;	;reaxys	11195447
chebi:127820				LSM-39376		CC=CC1=CC=C(C=C1)C2[C@H]3CNC[C@@H]2N3S(=O)(=O)C4=C(ON=C4C)C	InChI=1S/C19H23N3O3S/c1-4-5-14-6-8-15(9-7-14)18-16-10-20-11-17(18)22(16)26(23,24)19-12(2)21-25-13(19)3/h4-9,16-18,20H,10-11H2,1-3H3/t16-,17+,18?	C19H23N3O3S	373.471	RZSIRGHHQLUCLA-JWTNVVGKSA-N				lincs	LSM-39376;	;formula	C19H23N3O3S
chebi:69055				(1S,3aR,4S,6S,6aS,9aS,9bS)-9a-isocyano-6-(2-isocyano-2-methylpropyl)-1,4-dimethyl-7-methylidene-2,3,3a,4,5,6,6a,8,9,9b-decahydro-1H-phenalene		JZQFIFOTCYCVEG-XQOOQLJESA-N	C22H32N2	[H][C@@]12CC[C@H](C)[C@]3(CCC(=C)[C@@]([H])([C@@H](C[C@@H]1C)CC(C)(C)[N+]#[C-])[C@]23[H])[N+]#[C-]	324.50290	InChI=1S/C22H32N2/c1-14-10-11-22(24-7)16(3)8-9-18-15(2)12-17(19(14)20(18)22)13-21(4,5)23-6/h15-20H,1,8-13H2,2-5H3/t15-,16-,17-,18+,19-,20-,22-/m0/s1				pmid	21985105;	;formula	C22H32N2
chebi:115632				4-tert-butyl-N-[2,5-dimethoxy-4-[[1-oxo-2-(1-piperidinyl)ethyl]amino]phenyl]benzamide		InChI=1S/C26H35N3O4/c1-26(2,3)19-11-9-18(10-12-19)25(31)28-21-16-22(32-4)20(15-23(21)33-5)27-24(30)17-29-13-7-6-8-14-29/h9-12,15-16H,6-8,13-14,17H2,1-5H3,(H,27,30)(H,28,31)	CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2OC)NC(=O)CN3CCCCC3)OC	C26H35N3O4	453.575	YXRQVJPCKRPJEE-UHFFFAOYSA-N		chebi:22702		lincs	LSM-27089;	;formula	C26H35N3O4
chebi:120026				4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylic acid (2-anilino-2-oxoethyl) ester		C1CC(=CC2=CC=CS2)C3=NC4=CC=CC=C4C(=C3C1)C(=O)OCC(=O)NC5=CC=CC=C5	CGYIUMHUNJWRHG-UHFFFAOYSA-N	C27H22N2O3S	454.542	InChI=1S/C27H22N2O3S/c30-24(28-19-9-2-1-3-10-19)17-32-27(31)25-21-12-4-5-14-23(21)29-26-18(8-6-13-22(25)26)16-20-11-7-15-33-20/h1-5,7,9-12,14-16H,6,8,13,17H2,(H,28,30)				lincs	LSM-31469;	;formula	C27H22N2O3S
chebi:82418				Chlorofluoromethane		FCCl	XWCDCDSDNJVCLO-UHFFFAOYSA-N	InChI=1S/CH2ClF/c2-1-3/h1H2	CH2ClF	68.47800				cas	593-70-4;	;kegg	C19362;	;formula	CH2ClF
chebi:123942				4-[[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid		JGZXBABAHUXSMS-IFVFNEAISA-N	InChI=1S/C32H47N3O6/c1-22-18-35(23(2)21-36)31(37)28-17-27(33(4)5)14-15-29(28)41-24(3)9-7-8-16-40-30(22)20-34(6)19-25-10-12-26(13-11-25)32(38)39/h10-15,17,22-24,30,36H,7-9,16,18-21H2,1-6H3,(H,38,39)/t22-,23+,24-,30+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O	569.733	C32H47N3O6		chebi:24995		lincs	LSM-35384;	;formula	C32H47N3O6
chebi:125047				(1S,5R)-7-[4-(3-fluorophenyl)phenyl]-N-propyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide		C21H24FN3O	CCCNC(=O)N1C[C@@H]2C([C@H](C1)N2)C3=CC=C(C=C3)C4=CC(=CC=C4)F	ANNVFFHLHGZAGR-YOFSQIOKSA-N	InChI=1S/C21H24FN3O/c1-2-10-23-21(26)25-12-18-20(19(13-25)24-18)15-8-6-14(7-9-15)16-4-3-5-17(22)11-16/h3-9,11,18-20,24H,2,10,12-13H2,1H3,(H,23,26)/t18-,19+,20?	353.434				lincs	LSM-36509;	;formula	C21H24FN3O
chebi:79074				1,2-dicapryl-sn-glycero-3-phosphate		1,2-Didecanoyl-3-phosphatidic acid	C23H45O8P	(2R)-3-(phosphonooxy)propane-1,2-diyl didecanoate	480.57240	PHQFPHNJHDEXLJ-OAQYLSRUSA-N	CCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCC	InChI=1S/C23H45O8P/c1-3-5-7-9-11-13-15-17-22(24)29-19-21(20-30-32(26,27)28)31-23(25)18-16-14-12-10-8-6-4-2/h21H,3-20H2,1-2H3,(H2,26,27,28)/t21-/m1/s1	1,2-didecanoyl-sn-glycero-3-phosphate	1,2-Didecanoyl-3-sn-phosphatidic acid	1,2-dicaprinyl-sn-glycero-3-phosphate	PA(10:0/10:0)		chebi:29089	chebi:87658		cas	80164-20-1;	;pdbechem	XPA;	;formula	C23H45O8P;	;lipid_maps_instance	LMGP10010022
chebi:126704				(6R,7S,8S)-4-[cyclopropyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(4-methoxyphenyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C24H26N2O4/c1-30-19-10-8-16(9-11-19)15-2-4-17(5-3-15)23-20-12-25(24(29)18-6-7-18)13-22(28)26(20)21(23)14-27/h2-5,8-11,18,20-21,23,27H,6-7,12-14H2,1H3/t20-,21+,23-/m0/s1	C24H26N2O4	406.475	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5CC5	WAHANFXMDDRLLD-XJUOHMSHSA-N				lincs	LSM-38267;	;formula	C24H26N2O4
chebi:57993				(S)-N-methylcoclaurinium(1+)		InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m0/s1	C18H22NO3	(1S)-7-hydroxy-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium	(S)-N-methylcoclaurinium cation	COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)cc3)c2cc1O	300.37220	(S)-N-methylcoclaurine	BOKVLBSSPUTWLV-INIZCTEOSA-O				formula	C18H22NO3
chebi:120708				1-[(2,4-dichlorophenyl)methyl]-3-(2-phenylethenyl)urea		C16H14Cl2N2O	321.202	InChI=1S/C16H14Cl2N2O/c17-14-7-6-13(15(18)10-14)11-20-16(21)19-9-8-12-4-2-1-3-5-12/h1-10H,11H2,(H2,19,20,21)	RVLWPOYDLHJPLJ-UHFFFAOYSA-N	C1=CC=C(C=C1)C=CNC(=O)NCC2=C(C=C(C=C2)Cl)Cl		chebi:23697		lincs	LSM-32150;	;formula	C16H14Cl2N2O
chebi:78949				(7R)-7-hydroxyoctanoic acid		C[C@@H](O)CCCCCC(O)=O	(-)-7-hydroxyoctanoic acid	(7R)-7-hydroxyoctanoic acid	(7R)-(-)-7-hydroxyoctanoic acid	(7R)-(-)-7-hydroxycaprylic acid	OFCMTSZRXXFMBQ-SSDOTTSWSA-N	160.21080	(7R)-7-hydroxycaprylic acid	InChI=1S/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1	C8H16O3	(-)-7-hydroxycaprylic acid		chebi:78954	chebi:59554		reaxys	4657197;	;formula	C8H16O3
chebi:125172				[(4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-oxazol-4-yl]-(1-piperidinyl)methanone		C1CCN(CC1)C(=O)[C@@]2([C@@H](OC(=N2)C3=CC=C(C=C3)OCCCO)C4=CC=CC=C4N=[N+]=[N-])CCS(=O)(=O)C5=CC=CC=C5	C32H35N5O6S	TYNOVKAISQAATB-NYDCQLBNSA-N	617.718	InChI=1S/C32H35N5O6S/c33-36-35-28-13-6-5-12-27(28)29-32(31(39)37-19-7-2-8-20-37,18-23-44(40,41)26-10-3-1-4-11-26)34-30(43-29)24-14-16-25(17-15-24)42-22-9-21-38/h1,3-6,10-17,29,38H,2,7-9,18-23H2/t29-,32-/m0/s1				lincs	LSM-36638;	;formula	C32H35N5O6S
chebi:101044				LSM-12417		FNKQMQRSMOAQIH-HFZPWKHCSA-N	C34H40N4O5	InChI=1S/C34H40N4O5/c1-22-18-38(23(2)20-39)33(40)32-31(28-15-8-9-16-29(28)37(32)4)27-14-7-6-11-24(27)21-43-30(22)19-36(3)34(41)35-25-12-10-13-26(17-25)42-5/h6-17,22-23,30,39H,18-21H2,1-5H3,(H,35,41)/t22-,23+,30+/m1/s1	584.706	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-12417;	;formula	C34H40N4O5
chebi:133229				lysophosphatidylethanolamine P-18:1/0:0		[C@@H](CO/C=C\\*)(COP(OCCN)(=O)O)O	C7H15NO6PR	240.171	PE(P-18:1/0:0)	GPE(P-18:1/0:0)	LPE(P-18:1/0:0)		chebi:72824		formula	C7H15NO6PR
chebi:111689				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		KGMOSJADCSKDLW-GAKIBJFNSA-N	C28H31Cl2N5O4	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	572.484	InChI=1S/C28H31Cl2N5O4/c1-17-13-35(18(2)16-36)28(38)20-5-4-6-23(33-27(37)24-12-31-9-10-32-24)26(20)39-25(17)15-34(3)14-19-7-8-21(29)22(30)11-19/h4-12,17-18,25,36H,13-16H2,1-3H3,(H,33,37)/t17-,18-,25+/m1/s1		chebi:37622		lincs	LSM-23103;	;formula	C28H31Cl2N5O4
chebi:2901				Astrophylline		XIZYLQMCWHMQNP-ZHJNCLIFSA-N	InChI=1S/C19H26N2O/c22-19(12-11-16-7-2-1-3-8-16)21-14-6-9-17(15-21)18-10-4-5-13-20-18/h1-3,7-8,11-12,17-18,20H,4-6,9-10,13-15H2/b12-11-/t17-,18+/m1/s1	C19H26N2O	O=C(\\C=C/c1ccccc1)N1CCC[C@H](C1)C1CCCCN1	Astrophylline	298.423		chebi:23247		cas	5081-53-8;	;kegg	C10131;	;knapsack	C00002022;	;formula	C19H26N2O
chebi:81786				Oxadiazon		CC(C)Oc1cc(c(Cl)cc1Cl)-n1nc(oc1=O)C(C)(C)C	C15H18Cl2N2O3	CHNUNORXWHYHNE-UHFFFAOYSA-N	345.22100	InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3		chebi:35618		cas	19666-30-9;	;kegg	C18496;	;formula	C15H18Cl2N2O3
chebi:63938				cadmium dichloride hemipentahydrate		dichlorocadmium hydrate--water (2/5)	Cadmium chloride, hydrate (2:5)	DZVRGWYMCGLNKJ-UHFFFAOYSA-J	Cadmium chloride pentahydrate	cadmium dichloride hydrate	CdCl2.2.5H2O	InChI=1S/2Cd.4ClH.5H2O/h;;4*1H;5*1H2/q2*+2;;;;;;;;;/p-4	456.71000	Cadmium chloride hydrate	Cd2Cl4H10O5	O.O.O.O.O.Cl[Cd]Cl.Cl[Cd]Cl	Cadmium chloride hydrate (1:2.5)				cas	7790-78-5;	;formula	Cd2Cl4H10O5
chebi:31620				flumethasone pivalate		6alpha,9-difluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl 2,2-dimethylpropanoate	494.56795	JWRMHDSINXPDHB-OJAGFMMFSA-N	Flumetasone pivalate	InChI=1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,24+,25+,26+,27+/m1/s1	[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)C(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	C27H36F2O6		chebi:50784	chebi:36885	chebi:77166		cas	2002-29-1;	;drugbank	DB00663;	;kegg	D01464;	;formula	C27H36F2O6
chebi:65760				dianversicoside F		VBBKYJHEVPBGBQ-MSXWTUGRSA-N	C54H86O26	1151.24500	23-O-beta-D-glucopyranosyl-3beta,16alpha-dihydroxyolean-12-en-23alpha,28beta-dioic acid 28-O-{[beta-D-glucopyranosyl(1->2)][beta-D-glucopyranosyl(1->6)]}-beta-D-glucopyranoside	InChI=1S/C54H86O26/c1-49(2)13-14-54(48(72)80-45-41(70)37(66)34(63)26(77-45)20-73-46-42(38(67)33(62)25(19-57)76-46)78-43-39(68)35(64)31(60)23(17-55)74-43)22(15-49)21-7-8-27-50(3)11-10-29(58)53(6,28(50)9-12-51(27,4)52(21,5)16-30(54)59)47(71)79-44-40(69)36(65)32(61)24(18-56)75-44/h7,22-46,55-70H,8-20H2,1-6H3/t22-,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46+,50+,51+,52+,53-,54+/m0/s1	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O		chebi:33308		reaxys	19700154;	;formula	C54H86O26;	;pmid	19290648
chebi:84447				(5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid		C20H32O3	ZNHVWPKMFKADKW-VXBMJZGYSA-N	(5Z,8Z,10E,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid	320.46630	InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+	CCCCC\\C=C/CC(O)\\C=C\\C=C/C\\C=C/CCCC(O)=O		chebi:19138		cas	71030-37-0;	;reaxys	4691531;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03060088
chebi:83863				(25S)-3-ketocholest-4-en-26-al		(25S)-3-oxocholest-4-en-26-al	C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O	C27H42O2	398.62120	BGGFPZPRXRJKGG-NYJSJAOLSA-N	InChI=1S/C27H42O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16-19,22-25H,5-15H2,1-4H3/t18-,19+,22-,23+,24-,25-,26-,27+/m0/s1		chebi:83746		reaxys	22552768;	;formula	C27H42O2;	;pmid	20843794
chebi:75710				dT2		InChI=1S/C20H27N4O12P/c1-9-5-23(19(29)21-17(9)27)15-3-11(26)14(35-15)8-33-37(31,32)36-12-4-16(34-13(12)7-25)24-6-10(2)18(28)22-20(24)30/h5-6,11-16,25-26H,3-4,7-8H2,1-2H3,(H,31,32)(H,21,27,29)(H,22,28,30)/t11-,12-,13+,14+,15+,16+/m0/s1	dithymidine 3',5'-phosphate	T2	thymidylyl (3',5')thymidine	dTpdT	thymidylyl(3'-5')thymidine	Thymidylyl (3',5')-ribothymidine	dithymidylyl-3',5'-phosphate	FCXGCSBZKOHCLB-KPRKPIBOSA-N	C20H27N4O12P	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O	thymidylyl-(3',5')-thymidine phosphate	dithymidine phosphate	Tp5meU	thymidylyl-(5'->3')-thymidine	546.42170	thymidylyl-(3'->5')-thymidine	d(Tpt)				cas	1969-54-6;	;pmid	22641198	7110140	7525097;	;formula	C20H27N4O12P;	;reaxys	73429
chebi:130550				N-[[(2S,3R,4R)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylacetamide		384.445	InChI=1S/C22H25FN2O3/c1-14(27)24(3)12-20-22(21(13-26)25(20)15(2)28)18-6-4-16(5-7-18)17-8-10-19(23)11-9-17/h4-11,20-22,26H,12-13H2,1-3H3/t20-,21+,22-/m1/s1	VSSLUMFLNCMGMA-BHIFYINESA-N	CC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=C(C=C2)C3=CC=C(C=C3)F)CN(C)C(=O)C	C22H25FN2O3				lincs	LSM-42099;	;formula	C22H25FN2O3
chebi:120716				1-(4-methylphenyl)sulfonyl-3-methylsulfonylimidazolidine		NDDDMGSZOXUNDX-UHFFFAOYSA-N	304.388	InChI=1S/C11H16N2O4S2/c1-10-3-5-11(6-4-10)19(16,17)13-8-7-12(9-13)18(2,14)15/h3-6H,7-9H2,1-2H3	C11H16N2O4S2	CC1=CC=C(C=C1)S(=O)(=O)N2CCN(C2)S(=O)(=O)C		chebi:35358		lincs	LSM-32158;	;formula	C11H16N2O4S2
chebi:130118				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO	545.670	InChI=1S/C32H39N3O5/c1-22-18-35(23(2)21-36)32(38)28-17-26(33-31(37)16-24-8-6-5-7-9-24)12-15-29(28)40-30(22)20-34(3)19-25-10-13-27(39-4)14-11-25/h5-15,17,22-23,30,36H,16,18-21H2,1-4H3,(H,33,37)/t22-,23+,30+/m0/s1	RZTDCHBKGWJHSA-DDFCPOBKSA-N	C32H39N3O5		chebi:22160		lincs	LSM-41668;	;formula	C32H39N3O5
chebi:124573				N-[(2S,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		OPYKWGJVQMREOT-YHGPEZAFSA-N	InChI=1S/C30H34ClN3O6S/c1-20-17-34(21(2)19-35)30(37)26-16-24(32-29(36)15-22-7-5-4-6-8-22)11-14-27(26)40-28(20)18-33(3)41(38,39)25-12-9-23(31)10-13-25/h4-14,16,20-21,28,35H,15,17-19H2,1-3H3,(H,32,36)/t20-,21-,28+/m0/s1	600.128	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO	C30H34ClN3O6S		chebi:35358		lincs	LSM-36015;	;formula	C30H34ClN3O6S
chebi:60778				(2R,2(1)S)8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid		718.79420	InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)24(11-14-36(46)47)32(44-30)18-33-25(12-15-37(48)51-6)21(3)28(43-33)16-31(23)42-29/h9-10,13,16-19,38,43,45H,1,11-12,14-15H2,2-8H3,(H,46,47)/b31-16-,32-18-,34-17-,35-19-/t38-,41+/m0/s1	(2R,2(1)S)8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid	COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)[C@]1(C)[C@H](C(=O)OC)C(=CC=C41)C(=O)OC)c(C)c3C=C	C41H42N4O8	3-[(1Z,6Z,12Z,17Z,23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).1(13,16).0(19,24)]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-5-yl]propanoic acid	(4S,4aR)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid 13-methyl ester	MNCZEEFHIBYYSK-SUPIZNKRSA-N		chebi:25248	chebi:33575		formula	C41H42N4O8
chebi:111599				(2S,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CNC)[C@H](C)CO	XJHVRUWFSLOUIR-XJKCOSOUSA-N	C18H29N3O3	335.442	InChI=1S/C18H29N3O3/c1-12-10-21(13(2)11-22)18(23)14-7-6-8-15(20(4)5)17(14)24-16(12)9-19-3/h6-8,12-13,16,19,22H,9-11H2,1-5H3/t12-,13-,16-/m1/s1		chebi:23665		lincs	LSM-23013;	;formula	C18H29N3O3
chebi:91464				LSM-1221		InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)	570.638	C35H30N4O4	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)OC	BMGQWWVMWDBQGC-UHFFFAOYSA-N				lincs	LSM-1221;	;formula	C35H30N4O4
chebi:35105				strontium dihydroxide		strontium hydroxide	Sr(OH)2	strontium dihydroxide	[OH-].[OH-].[Sr++]	121.63468	H2O2Sr	InChI=1S/2H2O.Sr/h2*1H2;/q;;+2/p-2	strontium(2+) hydroxide	UUCCCPNEFXQJEL-UHFFFAOYSA-L	strontium(II) hydroxide				cas	18480-07-4;	;gmelin	847042;	;formula	H2O2Sr
chebi:113199				N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-thiophenecarboxamide		357.453	CC(=O)NC1=CC2=C(C=C1)N(C(=NC(=O)C3=CC=CS3)S2)CC=C	C17H15N3O2S2	InChI=1S/C17H15N3O2S2/c1-3-8-20-13-7-6-12(18-11(2)21)10-15(13)24-17(20)19-16(22)14-5-4-9-23-14/h3-7,9-10H,1,8H2,2H3,(H,18,21)	UVJOIPJQPIWRCD-UHFFFAOYSA-N				lincs	LSM-24610;	;formula	C17H15N3O2S2
chebi:71644				lantibiotic		lantibiotics		chebi:15841	chebi:25903		wikipedia	Lantibiotics;	;pmid	19393544	9891793	8775975	10584332	15700960	22329892	17506681	21464591	16917798	10826980	12369187	19149587	8264800	10931442	18220976	11348686	19275538	8688628	21960309
chebi:109083				2-[[(4-chlorophenyl)thio]methyl]-5-methylimidazo[1,2-a]pyridine		288.797	LCWVNAWOVHXFSG-UHFFFAOYSA-N	C15H13ClN2S	CC1=CC=CC2=NC(=CN12)CSC3=CC=C(C=C3)Cl	InChI=1S/C15H13ClN2S/c1-11-3-2-4-15-17-13(9-18(11)15)10-19-14-7-5-12(16)6-8-14/h2-9H,10H2,1H3				lincs	LSM-20481;	;formula	C15H13ClN2S
chebi:19804				22-deoxy-20,21-dihydroxyecdysone		[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@](O)(CO)CCCC(C)(C)O	480.63406	2beta,3beta,14,20,21,25-hexahydroxy-5beta-cholest-7-en-6-one	C27H44O7	ICVFXEQYDYKIJU-VOCVGKOUSA-N	InChI=1S/C27H44O7/c1-23(2,32)8-5-9-26(33,15-28)22-7-11-27(34)17-12-19(29)18-13-20(30)21(31)14-24(18,3)16(17)6-10-25(22,27)4/h12,16,18,20-22,28,30-34H,5-11,13-15H2,1-4H3/t16-,18-,20+,21-,22-,24+,25+,26+,27+/m0/s1				formula	C27H44O7
chebi:29314				oxidochlorine(.)		NHYCGSASNAIGLD-UHFFFAOYSA-N	chlorine monoxide	ClO(.)	ClO	51.45210	chlorine monooxide	monochlorine monoxide	oxidochlorine(.)	chlorosyl	InChI=1S/ClO/c1-2	[O]Cl				cas	14989-30-1;	;gmelin	681;	;formula	ClO
chebi:109211				4-(2,5-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1H-1,2,4-triazole-5-thione		InChI=1S/C20H19N5O3S/c1-26-13-6-4-12(5-7-13)15-11-16(22-21-15)19-23-24-20(29)25(19)17-10-14(27-2)8-9-18(17)28-3/h4-11H,1-3H3,(H,21,22)(H,24,29)	CIVGOFLQHLYHQX-UHFFFAOYSA-N	409.463	COC1=CC=C(C=C1)C2=NNC(=C2)C3=NNC(=S)N3C4=C(C=CC(=C4)OC)OC	C20H19N5O3S				lincs	LSM-20608;	;formula	C20H19N5O3S
chebi:90743				N-benzoyl-L-leucine 2-naphthylamide		360.450	C23H24N2O2	QTJKADZPYFJSEQ-NRFANRHFSA-N	N-benzoylleucine 2-naphthylamide	PhCO-Leu 2-naphthylamide	(S)-N-(3-Methyl-1-((2-naphthylamino)carbonyl)butyl)benzamide	InChI=1S/C23H24N2O2/c1-16(2)14-21(25-22(26)18-9-4-3-5-10-18)23(27)24-20-13-12-17-8-6-7-11-19(17)15-20/h3-13,15-16,21H,14H2,1-2H3,(H,24,27)(H,25,26)/t21-/m0/s1	C(=O)(C=1C=CC=CC1)N[C@H](C(=O)NC=2C=CC3=C(C2)C=CC=C3)CC(C)C	PhCO-L-Leu 2-naphthylamide		chebi:88330		cas	94441-89-1;	;formula	C23H24N2O2
chebi:115868				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		487.633	InChI=1S/C27H41N3O5/c1-6-25(31)30-15-18(2)24(34-5)16-29(4)27(33)22-13-12-21(14-23(22)35-17-19(30)3)28-26(32)20-10-8-7-9-11-20/h12-14,18-20,24H,6-11,15-17H2,1-5H3,(H,28,32)/t18-,19+,24+/m0/s1	CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@H]1C)C)OC)C	C27H41N3O5	RENBNVSQSOQEFF-XLNZFTOWSA-N		chebi:24995		lincs	LSM-27325;	;formula	C27H41N3O5
chebi:117307				2-[(1R,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		417.499	C22H31N3O5	InChI=1S/C22H31N3O5/c1-25(2)11-21(28)24-14-5-6-18-16(7-14)17-8-15(29-19(12-26)22(17)30-18)9-20(27)23-10-13-3-4-13/h5-7,13,15,17,19,22,26H,3-4,8-12H2,1-2H3,(H,23,27)(H,24,28)/t15-,17-,19+,22+/m0/s1	POXOUGQYINQDTJ-RNCHUUSHSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4CC4		chebi:22475		lincs	LSM-28756;	;formula	C22H31N3O5
chebi:59187				(S)-bevantolol hydrochloride		(S)-bevantolol HCl	[Cl-].COc1ccc(CC[NH2+]C[C@H](O)COc2cccc(C)c2)cc1OC	C20H28ClNO4	381.89400	InChI=1S/C20H27NO4.ClH/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3;/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3;1H/t17-;/m0./s1	FJTKCFSPYUMXJB-LMOVPXPDSA-N	(2S)-1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol hydrochloride	(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-3-(3-methylphenoxy)propan-1-aminium chloride		chebi:31282		formula	C20H28ClNO4
chebi:95847				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C22H33N5O5S/c1-17-12-27(18(2)15-28)22(29)10-7-11-26-13-19(23-24-26)16-32-21(17)14-25(3)33(30,31)20-8-5-4-6-9-20/h4-6,8-9,13,17-18,21,28H,7,10-12,14-16H2,1-3H3/t17-,18+,21-/m0/s1	BDEMCWTZQNVVEU-UEXGIBASSA-N	479.595	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)N=N2)[C@H](C)CO	C22H33N5O5S		chebi:24995		lincs	LSM-7226;	;formula	C22H33N5O5S
chebi:41931				(2R)-1-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol		344.40986	[H]O[C@]([H])(C([H])([H])[H])C([H])([H])N([H])c1nc([H])nc2n([H])c(-c3c([H])c([H])c([H])c([H])c3[H])c(-c3c([H])c([H])c([H])c([H])c3[H])c12	C21H20N4O	(2R)-1-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol	InChI=1S/C21H20N4O/c1-14(26)12-22-20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)25-21(18)24-13-23-20/h2-11,13-14,26H,12H2,1H3,(H2,22,23,24,25)/t14-/m1/s1	VBASHTSSQNDDAS-CQSZACIVSA-N				pdbechem	DF1;	;formula	C21H20N4O
chebi:130416				1-[(1S,2aS,8bS)-1-(hydroxymethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-2-yl]-2-methoxyethanone		COCC(=O)N1[C@@H]2CNC3=CC=CC=C3[C@@H]2[C@H]1CO	XWXBNJNOOSAFDW-BZPMIXESSA-N	C14H18N2O3	InChI=1S/C14H18N2O3/c1-19-8-13(18)16-11-6-15-10-5-3-2-4-9(10)14(11)12(16)7-17/h2-5,11-12,14-15,17H,6-8H2,1H3/t11-,12-,14+/m1/s1	262.305				lincs	LSM-41965;	;formula	C14H18N2O3
chebi:83546				caldopentamine		N-(3-aminopropyl)-N'-{3-[(3-aminopropyl)amino]propyl}propane-1,3-diamine	tetrapropylenepentamine	NCCCNCCCNCCCNCCCN	245.40800	BELZJFWUNQWBES-UHFFFAOYSA-N	C12H31N5	Tetratrimethylenepentamine	InChI=1S/C12H31N5/c13-5-1-7-15-9-3-11-17-12-4-10-16-8-2-6-14/h15-17H,1-14H2				cas	13274-42-5;	;reaxys	1933707;	;pmid	21318868	7107617	19659728	23700086;	;formula	C12H31N5;	;metacyc	CPD-13491
chebi:61158				3''-hydroxy-geranylhydroquinone		JIPPNUPHXUEYHJ-MLPAPPSSSA-N	CC(C)=CCC\\C(CO)=C\\Cc1cc(O)ccc1O	2-[(2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dien-1-yl]benzene-1,4-diol	C16H22O3	262.34410	3''-hydroxy-geranylhydroquinone	InChI=1S/C16H22O3/c1-12(2)4-3-5-13(11-17)6-7-14-10-15(18)8-9-16(14)19/h4,6,8-10,17-19H,3,5,7,11H2,1-2H3/b13-6-	3''-hydroxygeranylhydroquinone				kegg	C18132;	;formula	C16H22O3
chebi:62236				undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine(2-)		C104H170N14O30P2	InChI=1S/C104H172N14O30P2/c1-64(2)31-21-32-65(3)33-22-34-66(4)35-23-36-67(5)37-24-38-68(6)39-25-40-69(7)41-26-42-70(8)43-27-44-71(9)45-28-46-72(10)47-29-48-73(11)49-30-50-74(12)54-56-142-149(138,139)148-150(140,141)147-104-92(116-80(18)122)96(95(84(63-120)145-104)146-103-91(115-79(17)121)94(130)93(129)83(62-119)144-103)143-78(16)100(134)112-76(14)99(133)118-81(97(106)131)52-53-85(123)117-82(101(135)113-75(13)98(132)114-77(15)102(136)137)51-19-20-55-107-87(125)58-109-89(127)60-111-90(128)61-110-88(126)59-108-86(124)57-105/h31,33,35,37,39,41,43,45,47,49,54,75-78,81-84,91-96,103-104,119-120,129-130H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-63,105H2,1-18H3,(H2,106,131)(H,107,125)(H,108,124)(H,109,127)(H,110,126)(H,111,128)(H,112,134)(H,113,135)(H,114,132)(H,115,121)(H,116,122)(H,117,123)(H,118,133)(H,136,137)(H,138,139)(H,140,141)/p-2/b65-33+,66-35+,67-37-,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-54-/t75-,76+,77-,78-,81-,82+,83-,84-,91-,92-,93-,94-,95-,96-,103+,104-/m1/s1	2158.48590	CXIOLGPNCLFPPI-SUNKJSOLSA-L	MurNAc-L-Ala-D-isoglutaminyl-L-Lys-(N(6)-penta-Gly)-D-Ala-D-Ala-diphospho-di-trans,octa-cis-undecaprenyl-GlcNAc	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(N)=O)C([O-])=O				pmid	15228543;	;formula	C104H170N14O30P2
chebi:51880				asterriquinones				chebi:132124		formula	
chebi:80651				1,2-Dimyristyl-sn-glycerol		C31H60O5	CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC	JFBCSFJKETUREV-LJAQVGFWSA-N	InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m0/s1	1,2-ditetradecanoyl-sn-glycerol	1,2-Ditetradecanoyl-sn-glycerol	512.80510		chebi:49172		kegg	C16667;	;formula	C31H60O5
chebi:104127				2-[(2-chloro-5-nitrophenyl)sulfonylamino]-N-[2-(4-morpholinyl)-2-thiophen-2-ylethyl]benzamide		C1COCCN1C(CNC(=O)C2=CC=CC=C2NS(=O)(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl)C4=CC=CS4	FRVCAGRHVBRWTQ-UHFFFAOYSA-N	551.038	InChI=1S/C23H23ClN4O6S2/c24-18-8-7-16(28(30)31)14-22(18)36(32,33)26-19-5-2-1-4-17(19)23(29)25-15-20(21-6-3-13-35-21)27-9-11-34-12-10-27/h1-8,13-14,20,26H,9-12,15H2,(H,25,29)	C23H23ClN4O6S2		chebi:35358		lincs	LSM-15484;	;formula	C23H23ClN4O6S2
chebi:72595				6,15-diketo,13,14-dihydroprostaglandin F1alpha		VKPWUQVGTPVEMU-QVPQFPIISA-N	368.46450	6,15dk,13,14dh-PGF1a	6,15-dioxo-9S,11R-dihydroxy-13E-prostenoic acid	InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,16-19,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t16-,17-,18-,19+/m1/s1	CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O	C20H32O6	(9alpha,11alpha,13E)-9,11-dihydroxy-6,15-dioxoprost-13-en-1-oic acid		chebi:36066		hmdb	HMDB01979;	;formula	C20H32O6;	;lipid_maps_instance	LMFA03010013
chebi:98262				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(oxan-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methylpiperazin-1-yl)ethanone		C22H39N3O5	MTMISLSQWFYTRE-MHTWAQMVSA-N	InChI=1S/C22H39N3O5/c1-23-6-8-24(9-7-23)22(27)12-19-2-3-20-21(30-19)16-29-15-18(26)14-25(20)13-17-4-10-28-11-5-17/h17-21,26H,2-16H2,1H3/t18-,19+,20-,21+/m1/s1	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3CC4CCOCC4)O	425.563				lincs	LSM-9641;	;formula	C22H39N3O5
chebi:88919				PC(14:1(9Z)/20:1(11Z))		PC(14:1n5/20:1n9)	PC(34:2)	Phosphatidylcholine(34:2)	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h13,15,19-20,40H,6-12,14,16-18,21-39H2,1-5H3/b15-13-,20-19-/t40-/m1/s1	Phosphatidylcholine(14:1n5/20:1n9)	Phosphatidylcholine(14:1/20:1)	GPCho(14:1/20:1)	Lecithin	758.062	C42H80NO8P	OLUKQTJCNPHKRC-LYJZGNKWSA-N	PC(14:1w5/20:1w9)	Phosphatidylcholine(14:1w5/20:1w9)	GPCho(14:1n5/20:1n9)	1-Myristoleoyl-2-eicosenoyl-sn-glycero-3-phosphocholine	GPCho(14:1w5/20:1w9)	GPCho(34:2)	PC(14:1/20:1)	(2-{[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC aa C34:2		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07912;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H80NO8P;	;pmid	24023812
chebi:6765				Mercaptoacetyl-Phe-Leu		352.450	CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CS)C(O)=O	FFURXGIJWDIUDN-KBPBESRZSA-N	InChI=1S/C17H24N2O4S/c1-11(2)8-14(17(22)23)19-16(21)13(18-15(20)10-24)9-12-6-4-3-5-7-12/h3-7,11,13-14,24H,8-10H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t13-,14-/m0/s1	C17H24N2O4S	Mercaptoacetyl-Phe-Leu		chebi:16670		kegg	C03292;	;formula	C17H24N2O4S
chebi:17828		chebi:886	chebi:19322	chebi:11429		2,3-dihydroxyindole		C8H7NO2	Dihydroxyindole	149.14672	2,3-Dihydroxyindole	InChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,9-11H	Oc1[nH]c2ccccc2c1O	1H-indole-2,3-diol	PGNRLPTYNKQQDY-UHFFFAOYSA-N				kegg	C02775;	;formula	C8H7NO2
chebi:9375				symphytine		C20H31NO6	(1R,7aR)-7-({[(2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2E)-2-methylbut-2-enoate	MVWPTZQHBOWRTF-SMLWLWDZSA-N	7-Tiglylretronecine viridiflorate	Symphytine	InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-/m0/s1	381.46320	7-Tiglyl-9-(-)-viridiflorylretronecine	[H][C@@]12[C@@H](CCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@H](C)O)OC(=O)C(\\C)=C\\C		chebi:50654		agr	IND90038070;	;kegg	C10409;	;formula	C20H31NO6;	;cas	22571-95-5;	;pmid	15482618	11430014	287835	17401847	6579012	7128756;	;knapsack	C00002123;	;reaxys	1554309
chebi:53649				N-(2,4-dinitro-6-carboxy)phenyl-1.6-diaminohexane		C13H18N4O6	o-DNCP-HEX-NH2	2-[(6-aminohexyl)amino]-3,5-dinitrobenzoic acid	NCCCCCCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O	PEGSMPHAYGPKIY-UHFFFAOYSA-N	326.30520	InChI=1S/C13H18N4O6/c14-5-3-1-2-4-6-15-12-10(13(18)19)7-9(16(20)21)8-11(12)17(22)23/h7-8,15H,1-6,14H2,(H,18,19)		chebi:22723		beilstein	6534043;	;pmid	6182245;	;formula	C13H18N4O6
chebi:118254				2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid		InChI=1S/C12H20N2O5/c1-7(2)13-12(18)14-9-4-3-8(5-11(16)17)19-10(9)6-15/h3-4,7-10,15H,5-6H2,1-2H3,(H,16,17)(H2,13,14,18)/t8-,9+,10-/m1/s1	272.298	CC(C)NC(=O)N[C@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)O	C12H20N2O5	YHTHTGTWYCQHDQ-KXUCPTDWSA-N				lincs	LSM-29703;	;formula	C12H20N2O5
chebi:103320				LSM-14664		CC=CC1=CC=C2[C@H]3[C@@H](CN2C1=O)[C@@H]([C@H](N3CC4=CN=CN=C4)C(=O)NCC5=CC=C(C=C5)F)CO	C27H28FN5O3	489.542	InChI=1S/C27H28FN5O3/c1-2-3-19-6-9-23-24-21(14-32(23)27(19)36)22(15-34)25(33(24)13-18-10-29-16-30-11-18)26(35)31-12-17-4-7-20(28)8-5-17/h2-11,16,21-22,24-25,34H,12-15H2,1H3,(H,31,35)/t21-,22-,24+,25-/m0/s1	LGAKJZSEUNBQTH-HFOXQMJASA-N		chebi:22475		lincs	LSM-14664;	;formula	C27H28FN5O3
chebi:124791				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		WTDFUXHNPPZUHK-BVXAZASISA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO	InChI=1S/C34H42N4O5/c1-22-19-38(23(2)21-39)33(41)28-18-26(35-32(40)25-11-5-4-6-12-25)16-17-30(28)43-31(22)20-37(3)34(42)36-29-15-9-13-24-10-7-8-14-27(24)29/h7-10,13-18,22-23,25,31,39H,4-6,11-12,19-21H2,1-3H3,(H,35,40)(H,36,42)/t22-,23-,31-/m0/s1	C34H42N4O5	586.722				lincs	LSM-36233;	;formula	C34H42N4O5
chebi:133803				7alpha-hydroxy-3-oxo-4-cholestenoate		SATGKQGFUDXGAX-MYWFJNCASA-M	C27H41O4	429.613	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@H](C)CCCC(C)C([O-])=O)[H])[H])C)[H])C	7alpha-hydroxy-3-oxocholest-4-en-26-oate	InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/p-1/t16-,17?,20-,21+,22+,23-,24+,26+,27-/m1/s1		chebi:50160		formula	C27H41O4
chebi:102685				N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(phenylmethyl)sulfonylamino]-2-oxanyl]ethyl]cyclobutanecarboxamide		InChI=1S/C20H30N2O5S/c23-13-19-18(22-28(25,26)14-15-5-2-1-3-6-15)10-9-17(27-19)11-12-21-20(24)16-7-4-8-16/h1-3,5-6,16-19,22-23H,4,7-14H2,(H,21,24)/t17-,18+,19+/m0/s1	FGKXCNJDDMNFOM-IPMKNSEASA-N	C20H30N2O5S	410.529	C1CC(C1)C(=O)NCC[C@@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)CC3=CC=CC=C3				lincs	LSM-14032;	;formula	C20H30N2O5S
chebi:33779				idonic acid derivative		idonic acid derivatives	idonic acids		chebi:33752		
chebi:18882				1,2-dichloroethene		acetylene dichloride	InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H	KFUSEUYYWQURPO-UHFFFAOYSA-N	[H]C(Cl)=C([H])Cl	1,2-dichloroethylene	96.94268	1,2-Dichloraethen	C2H2Cl2	1,2-dichloroethene				cas	540-59-0;	;beilstein	1719345;	;gmelin	100732;	;formula	C2H2Cl2
chebi:98356				1-[(2S,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-methoxyphenyl)urea		OLUPXTRBOWIZHH-IMFGXOCKSA-N	459.540	COC1=CC=CC=C1NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCN3C=C(N=N3)C4(CCCC4)O	C23H33N5O5	InChI=1S/C23H33N5O5/c1-32-19-7-3-2-6-17(19)24-22(30)25-18-9-8-16(33-20(18)15-29)10-13-28-14-21(26-27-28)23(31)11-4-5-12-23/h2-3,6-7,14,16,18,20,29,31H,4-5,8-13,15H2,1H3,(H2,24,25,30)/t16-,18+,20-/m1/s1				lincs	LSM-9735;	;formula	C23H33N5O5
chebi:100412				1-(2-chlorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2,2,2-trifluoroethylsulfonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)CC(F)(F)F	C26H32ClF3N4O6S	621.071	InChI=1S/C26H32ClF3N4O6S/c1-16-12-34(41(37,38)15-26(28,29)30)17(2)14-40-22-10-9-18(11-19(22)24(35)33(3)13-23(16)39-4)31-25(36)32-21-8-6-5-7-20(21)27/h5-11,16-17,23H,12-15H2,1-4H3,(H2,31,32,36)/t16-,17-,23-/m1/s1	LAYZWFLVYRXBBA-SEPYTNNBSA-N		chebi:24995		lincs	LSM-11787;	;formula	C26H32ClF3N4O6S
chebi:20656				5alpha-pregnane		5alpha-pregnane	288.51054	InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1	JWMFYGXQPXQEEM-GCOKGBOCSA-N	allopregnane	[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C	C21H36		chebi:8386		cas	641-85-0;	;beilstein	2502007;	;formula	C21H36
chebi:90731				very long-chain 2,3,4-saturated fatty acyl CoA(4-)		[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCC*)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	a very-long-chain 2,3,4-saturated fatty acyl CoA	C25H37N7O17P3SR	832.586		chebi:90736	chebi:77636		metacyc	Very-long-Chain-234-Saturated-acyl-CoAs;	;formula	C25H37N7O17P3SR
chebi:53795				(R)-amlodipine		C20H25ClN2O5	CCOC(=O)C1=C(COCCN)NC(C)=C([C@H]1c1ccccc1Cl)C(=O)OC	HTIQEAQVCYTUBX-QGZVFWFLSA-N	408.87600	InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m1/s1	3-ethyl 5-methyl (4R)-2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate		chebi:2668		beilstein	5857142;	;reaxys	5857142;	;formula	C20H25ClN2O5
chebi:108517				1-tetradecanoyl-2,3-dihexadecanoyl-sn-glycerol		TG(14:0/16:0/16:0)	C49H94O6	O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCC	TG(14:0/16:0/16:0)[iso3]	JWVXCFSNEOMSHH-YACUFSJGSA-N	779.269	(2R)-3-(tetradecanoyloxy)propane-1,2-diyl dihexadecanoate	InChI=1S/C49H94O6/c1-4-7-10-13-16-19-22-24-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-26-21-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3/t46-/m1/s1	1-myristoyl-2,3-dipalmitoyl-sn-glycerol		chebi:85868	chebi:64615		pmid	24114462;	;formula	C49H94O6;	;lipid_maps_instance	LMGL03012786
chebi:71501				c-GMP-AMP(2-)		cyclic GMP-AMP	3',5'-cyclic GMP-AMP(2-)	cGAMP(2-)	C20H22N10O13P2	672.39540	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c(N)ncnc12	RFCBNSCSPXMEBK-INFSMZHSSA-L	InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-10(31)12-6(40-18)1-38-45(36,37)43-13-7(2-39-44(34,35)42-12)41-19(11(13)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/p-2/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1				formula	C20H22N10O13P2
chebi:72345				6-chloroguanine		2-Amino-6-chloropurine	6-Chloro-7H-purin-2-ylamine	6-Chloro-2-aminopurine	C5H4ClN5	RYYIULNRIVUMTQ-UHFFFAOYSA-N	169.57200	Nc1nc(Cl)c2[nH]cnc2n1	2-Amino-6-chlorpurine	InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)	6-chloro-7H-purin-2-amine				cas	10310-21-1;	;pdbechem	6GU;	;pmid	7087988	23384120	21657060	10424321;	;formula	C5H4ClN5;	;reaxys	9626
chebi:16967		chebi:64010	chebi:18817	chebi:12038	chebi:12416		(Z)-5-oxohex-2-enedioate		OOEDHTCVMHDXRH-IWQZZHSRSA-L	156.09300	gamma-oxalocrotonate	C6H4O5	(2Z)-5-oxohex-2-enedioate	(Z)-5-oxohex-2-enedioate	[O-]C(=O)\\C=C/CC(=O)C([O-])=O	InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/p-2/b3-1-		chebi:36147		kegg	C03453;	;metacyc	CPD-246;	;formula	C6H4O5;	;pmid	1339435
chebi:115765				1-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C)C)OC)C	C22H36N4O4	InChI=1S/C22H36N4O4/c1-7-10-23-22(28)24-17-8-9-18-19(11-17)30-14-16(3)25(4)12-15(2)20(29-6)13-26(5)21(18)27/h8-9,11,15-16,20H,7,10,12-14H2,1-6H3,(H2,23,24,28)/t15-,16+,20-/m0/s1	KXQBGTLFJGTYSJ-YRNRMSPPSA-N	420.546		chebi:24995		lincs	LSM-27222;	;formula	C22H36N4O4
chebi:40350				7-\{[2-(\{1-[(1Z)-ethanimidoyl]piperidin-4-yl\}oxy)-9H-carbazol-9-yl]methyl\}naphthalene-2-carboximidamide		InChI=1S/C31H31N5O/c1-20(32)35-14-12-25(13-15-35)37-26-10-11-28-27-4-2-3-5-29(27)36(30(28)18-26)19-21-6-7-22-8-9-23(31(33)34)17-24(22)16-21/h2-11,16-18,25,32H,12-15,19H2,1H3,(H3,33,34)/b32-20-	7-[[2-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-9H-CARBOZOL-9-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID	[H]\\N=C(/N([H])[H])c1c([H])c([H])c2c([H])c([H])c(c([H])c2c1[H])C([H])([H])n1c2c([H])c([H])c([H])c([H])c2c2c([H])c([H])c(OC3([H])C([H])([H])C([H])([H])N(\\C(=N/[H])C([H])([H])[H])C([H])([H])C3([H])[H])c([H])c12	DZLGSWPXZYDHBD-RGXNXFOYSA-N	7-{[2-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-9H-carbazol-9-yl]methyl}naphthalene-2-carboximidamide	489.61094	C31H31N5O				pdbechem	806;	;formula	C31H31N5O
chebi:93929				2-(1,3-dioxo-2-isoindolyl)acetic acid [3-acetyl-2-methyl-1-(4-methylphenyl)-5-indolyl] ester		CC1=CC=C(C=C1)N2C(=C(C3=C2C=CC(=C3)OC(=O)CN4C(=O)C5=CC=CC=C5C4=O)C(=O)C)C	466.486	InChI=1S/C28H22N2O5/c1-16-8-10-19(11-9-16)30-17(2)26(18(3)31)23-14-20(12-13-24(23)30)35-25(32)15-29-27(33)21-6-4-5-7-22(21)28(29)34/h4-14H,15H2,1-3H3	C28H22N2O5	PMJUHMWUKPUEEQ-UHFFFAOYSA-N		chebi:46874		lincs	LSM-4508;	;formula	C28H22N2O5
chebi:51786				ATTO 425-7		711.91222	LPVYZZMUDCZDQO-UHFFFAOYSA-N	ATTO 425 biotin derivative	ethyl 6,8,8-trimethyl-2-oxo-9-{4-oxo-4-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]butyl}-6,7,8,9-tetrahydro-2H-pyrano[3,2-g]quinoline-3-carboxylate	CCOC(=O)c1cc2cc3C(C)CC(C)(C)N(CCCC(=O)NCCCCCNC(=O)CCCCC4SCC5NC(=O)NC45)c3cc2oc1=O	C37H53N5O7S	InChI=1S/C37H53N5O7S/c1-5-48-34(45)26-19-24-18-25-23(2)21-37(3,4)42(28(25)20-29(24)49-35(26)46)17-11-14-32(44)39-16-10-6-9-15-38-31(43)13-8-7-12-30-33-27(22-50-30)40-36(47)41-33/h18-20,23,27,30,33H,5-17,21-22H2,1-4H3,(H,38,43)(H,39,44)(H2,40,41,47)		chebi:23990		formula	C37H53N5O7S
chebi:78869				octacosapentaenoic acid		octacosapentaenoic acids		chebi:26208	chebi:59202	chebi:27283		
chebi:73303				aminopotentidine		4-amino-N-[2-(N''-cyano-N'-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}carbamimidamido)ethyl]benzamide	477.60180	InChI=1S/C26H35N7O2/c27-20-32-26(31-14-13-29-25(34)22-8-10-23(28)11-9-22)30-12-5-17-35-24-7-4-6-21(18-24)19-33-15-2-1-3-16-33/h4,6-11,18H,1-3,5,12-17,19,28H2,(H,29,34)(H2,30,31,32)	CICDSYWWNDGAGD-UHFFFAOYSA-N	C26H35N7O2	Nc1ccc(cc1)C(=O)NCCN\\C(NCCCOc1cccc(CN2CCCCC2)c1)=N\\C#N		chebi:35618	chebi:18379	chebi:22702		pmid	23597562	12065605	20509312;	;formula	C26H35N7O2;	;reaxys	5487725
chebi:128288				1-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		QYOWCAGNJDGPGP-LFQYBHLRSA-N	C34H39N5O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)CC5=CC=NC=C5)[C@H](C)CO	InChI=1S/C34H39N5O4/c1-23-19-39(24(2)22-40)33(41)18-27-17-28(36-34(42)37-30-10-6-8-26-7-4-5-9-29(26)30)11-12-31(27)43-32(23)21-38(3)20-25-13-15-35-16-14-25/h4-17,23-24,32,40H,18-22H2,1-3H3,(H2,36,37,42)/t23-,24-,32+/m1/s1	581.706				lincs	LSM-39843;	;formula	C34H39N5O4
chebi:50924				sorafenib		N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl)urea	InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)	MLDQJTXFUGDVEO-UHFFFAOYSA-N	sorafenib	sorafenibum	C21H16ClF3N4O3	4-(4-((((4-Chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-N-methyl-2-pyridinecarboxamide	4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide	464.82500	CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1		chebi:35618	chebi:25529		cas	284461-73-0;	;drugbank	DB00398;	;lincs	LSM-1008;	;formula	C21H16ClF3N4O3
chebi:109484				5-methyl-3-[2-(4-morpholinyl)-2-oxoethyl]-5-phenylimidazolidine-2,4-dione		InChI=1S/C16H19N3O4/c1-16(12-5-3-2-4-6-12)14(21)19(15(22)17-16)11-13(20)18-7-9-23-10-8-18/h2-6H,7-11H2,1H3,(H,17,22)	DYJAIDXXLDHNLI-UHFFFAOYSA-N	CC1(C(=O)N(C(=O)N1)CC(=O)N2CCOCC2)C3=CC=CC=C3	C16H19N3O4	317.340				lincs	LSM-20882;	;formula	C16H19N3O4
chebi:37408				crown ether		crown ether	crown ethers		chebi:37407	chebi:46774		formula	
chebi:63628				tipranavir		3'-((1R)-1-((6R)-5,6-Dihydro-4-hydroxy-2-oxo-6-phenethyl-6-propyl-2H-pyran-3-yl)propyl)-5-(trifluoromethyl)-2-pyridinesulfonanilide	602.66400	tipranavir	C31H33F3N2O5S	CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1	InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1	SUJUHGSWHZTSEU-FYBSXPHGSA-N	N-(3-{(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-5,6-dihydro-2H-pyran-3-yl]propyl}phenyl)-5-(trifluoromethyl)pyridine-2-sulfonamide		chebi:35358		kegg	D08605;	;formula	C31H33F3N2O5S;	;cas	174484-41-4;	;drugbank	DB00932;	;pmid	21825300	25017682	21576452	17620375	21571982	22096044	22007990	20368406	22258921	21041916	21871444;	;reaxys	7698323
chebi:123800				N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	InChI=1S/C28H41F3N4O5/c1-18-15-35(19(2)17-36)26(38)14-20-13-22(32-25(37)11-12-28(29,30)31)9-10-23(20)40-24(18)16-34(3)27(39)33-21-7-5-4-6-8-21/h9-10,13,18-19,21,24,36H,4-8,11-12,14-17H2,1-3H3,(H,32,37)(H,33,39)/t18-,19+,24-/m1/s1	SIYNSFWIVHCLGM-YDIMBITNSA-N	570.645	C28H41F3N4O5				lincs	LSM-35242;	;formula	C28H41F3N4O5
chebi:107623				2-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]isoindole-1,3-dione		InChI=1S/C20H16N2O4/c1-26-14-7-6-12-10-13(18(23)21-17(12)11-14)8-9-22-19(24)15-4-2-3-5-16(15)20(22)25/h2-7,10-11H,8-9H2,1H3,(H,21,23)	COC1=CC2=C(C=C1)C=C(C(=O)N2)CCN3C(=O)C4=CC=CC=C4C3=O	C20H16N2O4	LWRQZGYFWBEOGR-UHFFFAOYSA-N	348.353				lincs	LSM-18979;	;formula	C20H16N2O4
chebi:29299				diprotium		H2	InChI=1S/H2/h1H/i1+0H	diprotium	UFHFLCQGNIYNRP-HXFQMGJMSA-N	[1H][1H]	2.01565	(1)H2		chebi:18276		cas	1333-74-0;	;formula	H2
chebi:111359				5-[(4-methylphenyl)methylidene]-3-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-2-sulfanylidene-4-thiazolidinone		LLYNLQDHLONHOO-UHFFFAOYSA-N	InChI=1S/C19H23N3O2S2/c1-14-3-5-15(6-4-14)13-16-18(24)22(19(25)26-16)8-7-17(23)21-11-9-20(2)10-12-21/h3-6,13H,7-12H2,1-2H3	CC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)N3CCN(CC3)C	389.538	C19H23N3O2S2				lincs	LSM-22815;	;formula	C19H23N3O2S2
chebi:106833				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		561.735	C29H43N3O6S	SKZBTEBCBLPBIZ-JTNFPWQOSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CNC	InChI=1S/C29H43N3O6S/c1-20-9-12-25(13-10-20)39(35,36)31-24-11-14-27-26(16-24)29(34)32(22(3)19-33)18-21(2)28(17-30-5)37-15-7-6-8-23(4)38-27/h9-14,16,21-23,28,30-31,33H,6-8,15,17-19H2,1-5H3/t21-,22+,23-,28-/m1/s1		chebi:24995		lincs	LSM-18188;	;formula	C29H43N3O6S
chebi:1679				3-beta-D-glucopyranuronosyloxy-5-methylisoxazole		VYCMOHPABBFZCR-CRKKBNSPSA-N	HG	Cc1cc(O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)no1	C10H13NO8	InChI=1S/C10H13NO8/c1-3-2-4(11-19-3)17-10-7(14)5(12)6(13)8(18-10)9(15)16/h2,5-8,10,12-14H,1H3,(H,15,16)/t5-,6-,7+,8-,10-/m0/s1	275.213	3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole		chebi:24302		kegg	C11107;	;formula	C10H13NO8
chebi:76986				2-hydroxycerotic acid		CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O	2-hydroxyhexacosanoic acid	412.68930	InChI=1S/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27)26(28)29/h25,27H,2-24H2,1H3,(H,28,29)	IFYDZTDBJZWEPK-UHFFFAOYSA-N	alpha-hydroxycerotic acid	alpha-hydroxyhexacosanoic acid	C26H52O3		chebi:27283	chebi:10283		cas	14176-13-7;	;reaxys	1803043;	;formula	C26H52O3;	;lipid_maps_instance	LMFA01050218
chebi:85538				(R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate		175.54700	[(2R)-2-chloro-5-oxo-2,5-dihydrofuran-2-yl]acetate	[O-]C(=O)C[C@]1(Cl)OC(=O)C=C1	(R)-2-chloro-2,5-dihydro-5-oxofuran-2-acetate	C6H4ClO4	(2R)-2-chloro-2,5-dihydro-5-oxofuran-2-acetate	(+)-4-chloromuconolactone(1-)	WGZZDRVKIXVYEI-ZCFIWIBFSA-M	InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/p-1/t6-/m1/s1		chebi:58109		pmid	12930985;	;formula	C6H4ClO4;	;metacyc	2-CL-5-OXO-2-5-DIH-FURAN-2-ACETATE
chebi:97857				methyl 2-[(2R,4aR,12aS)-8-[(2-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate		CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4Cl)CC(=O)OC	C23H25ClN2O7S	QTFAPORQFWHYLC-XFQXTVEOSA-N	InChI=1S/C23H25ClN2O7S/c1-26-18-9-8-15(12-22(27)31-2)33-20(18)13-32-19-10-7-14(11-16(19)23(26)28)25-34(29,30)21-6-4-3-5-17(21)24/h3-7,10-11,15,18,20,25H,8-9,12-13H2,1-2H3/t15-,18-,20-/m1/s1	508.974		chebi:35358		lincs	LSM-9236;	;formula	C23H25ClN2O7S
chebi:112731				2-(4-methoxyphenyl)-5-(3-pyridinyl)-1,3,4-oxadiazole		WMIQKYZPVJCIPR-UHFFFAOYSA-N	C14H11N3O2	COC1=CC=C(C=C1)C2=NN=C(O2)C3=CN=CC=C3	253.257	InChI=1S/C14H11N3O2/c1-18-12-6-4-10(5-7-12)13-16-17-14(19-13)11-3-2-8-15-9-11/h2-9H,1H3		chebi:51683		lincs	LSM-24141;	;formula	C14H11N3O2
chebi:94184				5-[(4-hydroxyphenyl)methylidene]-2-[(phenylmethyl)amino]-4-thiazolone		RHKRIBIRDXKLEM-UHFFFAOYSA-N	C1=CC=C(C=C1)CNC2=NC(=O)C(=CC3=CC=C(C=C3)O)S2	InChI=1S/C17H14N2O2S/c20-14-8-6-12(7-9-14)10-15-16(21)19-17(22-15)18-11-13-4-2-1-3-5-13/h1-10,20H,11H2,(H,18,19,21)	C17H14N2O2S	310.372		chebi:18000		lincs	LSM-4804;	;formula	C17H14N2O2S
chebi:123012				1-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea		548.555	CN1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F	C27H31F3N4O5	CWTFRDOIHJRUHI-FEGXGRLVSA-N	InChI=1S/C27H31F3N4O5/c1-33-8-10-34(11-9-33)24(36)14-19-13-21-20-12-18(6-7-22(20)39-25(21)23(15-35)38-19)32-26(37)31-17-4-2-16(3-5-17)27(28,29)30/h2-7,12,19,21,23,25,35H,8-11,13-15H2,1H3,(H2,31,32,37)/t19-,21-,23+,25+/m0/s1				lincs	LSM-34455;	;formula	C27H31F3N4O5
chebi:102644				2-[(3R,6aS,8S,10aS)-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-methylacetamide		417.327	C19H26Cl2N2O4	ZCDZHCWZNJFIKB-IDCJVQTKSA-N	InChI=1S/C19H26Cl2N2O4/c1-22-19(25)7-14-3-5-17-18(27-14)11-26-10-13(24)9-23(17)8-12-2-4-15(20)16(21)6-12/h2,4,6,13-14,17-18,24H,3,5,7-11H2,1H3,(H,22,25)/t13-,14+,17+,18-/m1/s1	CNC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2CC3=CC(=C(C=C3)Cl)Cl)O		chebi:23697		lincs	LSM-13991;	;formula	C19H26Cl2N2O4
chebi:100886				2-[(2S,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)F)CC(=O)NCCN5CCCCC5	588.693	InChI=1S/C29H37FN4O6S/c1-33-25-10-9-22(18-28(35)31-12-15-34-13-3-2-4-14-34)40-27(25)19-39-26-11-8-21(17-24(26)29(33)36)32-41(37,38)23-7-5-6-20(30)16-23/h5-8,11,16-17,22,25,27,32H,2-4,9-10,12-15,18-19H2,1H3,(H,31,35)/t22-,25+,27-/m0/s1	TUUZOQPHVDGSNW-RWUBSVTLSA-N	C29H37FN4O6S		chebi:35358		lincs	LSM-12260;	;formula	C29H37FN4O6S
chebi:95003				N-[3-[[(2,3-dihydroxyphenyl)-oxomethyl]amino]phenyl]-2,3-dihydroxybenzamide		MIQUEZGHEJGPJB-UHFFFAOYSA-N	InChI=1S/C20H16N2O6/c23-15-8-2-6-13(17(15)25)19(27)21-11-4-1-5-12(10-11)22-20(28)14-7-3-9-16(24)18(14)26/h1-10,23-26H,(H,21,27)(H,22,28)	C20H16N2O6	380.352	C1=CC(=CC(=C1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O		chebi:22702		lincs	LSM-6230;	;formula	C20H16N2O6
chebi:129189				LSM-40740		439.593	InChI=1S/C29H33N3O/c33-22-28-29(26-14-12-24(13-15-26)11-10-23-7-2-1-3-8-23)27-21-31(17-4-5-18-32(27)28)20-25-9-6-16-30-19-25/h1-3,6-16,19,27-29,33H,4-5,17-18,20-22H2/t27-,28+,29+/m1/s1	C1CCN2[C@H](CN(C1)CC3=CN=CC=C3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	C29H33N3O	ORVIWTYNJHNTDZ-ULNSLHSMSA-N				lincs	LSM-40740;	;formula	C29H33N3O
chebi:60214				beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-D-Gal		beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-D-galactose	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-Galp	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O	C20H35NO16	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-galactopyranose	VZIJAGXHAXHZJU-MRGJSYKYSA-N	Galbeta1-4GlcNAcbeta1-6Gal	InChI=1S/C20H35NO16/c1-5(24)21-9-12(27)17(37-20-16(31)14(29)10(25)6(2-22)35-20)7(3-23)36-19(9)33-4-8-11(26)13(28)15(30)18(32)34-8/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17-,18?,19-,20+/m1/s1	545.48900	(Gal)2 (GlcNAc)1				beilstein	4620259;	;kegg	G00334;	;pmid	19913595	1954629	6208947;	;formula	C20H35NO16;	;reaxys	4620259
chebi:73737				2-nonene-4,6,8-triynal		InChI=1S/C9H4O/c1-2-3-4-5-6-7-8-9-10/h1,7-9H	128.12750	C9H4O	YZDIZAOHDWYDBH-UHFFFAOYSA-N	[H]C(=O)C([H])=CC#CC#CC#C	non-2-ene-4,6,8-triynal		chebi:51779		reaxys	1904396;	;formula	C9H4O;	;lipid_maps_instance	LMFA06000050
chebi:36635		chebi:9623	chebi:20482	chebi:47121		p-toluic acid		p-Methylbenzoic acid	p-Carboxytoluene	InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)	Crithminic acid	4-Methylbenzoic acid	LPNBBFKOUUSUDB-UHFFFAOYSA-N	Toluenecarboxylic acid	C8H8O2	p-Toluylic acid	4-methylbenzoic acid	para-Toluic acid	p-Toluic acid	Cc1ccc(cc1)C(O)=O	4-Toluic acid	136.14790		chebi:25280		wikipedia	P-toluic_acid;	;beilstein	507600;	;pdbechem	4MA;	;kegg	C01454;	;hmdb	HMDB29635;	;formula	C8H8O2;	;cas	99-94-5;	;pmid	21978560	11876420;	;reaxys	507600
chebi:51806				ATTO 495-3		ATTO 495 NHS-ester	InChI=1S/C25H29N4O4.ClHO4/c1-26(2)19-9-7-17-14-18-8-10-20(27(3)4)16-22(18)28(21(17)15-19)13-5-6-25(32)33-29-23(30)11-12-24(29)31;2-1(3,4)5/h7-10,14-16H,5-6,11-13H2,1-4H3;(H,2,3,4,5)/q+1;/p-1	[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)ON3C(=O)CCC3=O)c2c1)N(C)C	QYNYOHCMTHAQIE-UHFFFAOYSA-M	3,6-bis(dimethylamino)-10-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}acridinium perchlorate	ATTO 495 succinimidyl ester	548.97262	C25H29ClN4O8				formula	C25H29ClN4O8
chebi:82415				Chloramine		InChI=1S/ClH2N/c1-2/h2H2	NCl	ClH2N	QDHHCQZDFGDHMP-UHFFFAOYSA-N	51.47600				cas	10599-90-3;	;kegg	C19359;	;formula	ClH2N
chebi:6914				Mexicanin E		Mexicanin E	GQOWVFHMXITOCQ-QWRHMFJTSA-N	InChI=1S/C14H16O3/c1-7-5-13-10(8(2)14(16)17-13)6-11-9(7)3-4-12(11)15/h3-4,7,9-11,13H,2,5-6H2,1H3/t7-,9+,10-,11-,13-/m1/s1	C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@H]1C=CC2=O	C14H16O3	232.276		chebi:37581		cas	5945-40-4;	;kegg	C09503;	;knapsack	C00003325;	;formula	C14H16O3
chebi:90486				1-(1Z,11Z-octadecadienyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine		PE P-18:1/18:2	P(OC[C@@H](CO/C=C\\CCCCCCCC/C=C\\CCCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)(=O)(OCCN)O	PE(P-18:1(11Z)/18:2(9Z,12Z))	FAYPJOANJXGJTO-LIWWULAASA-N	(7Z,17Z,21R)-27-amino-24-hydroxy-24-oxo-19,23,25-trioxa-24lambda(5)-phosphaheptacosa-7,17-dien-21-yl (9Z,12Z)-octadeca-9,12-dienoate	726.020	1-(1Z,11Z-octadecadienyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine	C41H76NO7P	InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,33,36,40H,3-11,16-17,19,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b14-12-,15-13-,20-18-,36-33-/t40-/m1/s1		chebi:17476		hmdb	HMDB11409;	;formula	C41H76NO7P
chebi:17387		chebi:12712	chebi:7673		O-acylcarnitine				chebi:33308		formula	
chebi:94519				9-[4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]-2-oxiranyl]methyl]-2-oxanyl]-3-methyl-1-oxobut-2-enoxy]nonanoic acid		500.623	MINDHVHHQZYEEK-OYXVVHJOSA-N	C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)CC(=CC(=O)OCCCCCCCCC(=O)O)C)[C@H](C)O	C26H44O9	InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1		chebi:59554		lincs	LSM-5334;	;formula	C26H44O9
chebi:122786				1-(3,5-dimethyl-4-isoxazolyl)-3-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		473.566	C24H35N5O5	TWDPSDBESUIWDD-LRAJWGHMSA-N	InChI=1S/C24H35N5O5/c1-14-11-28(5)15(2)13-33-20-9-8-18(10-19(20)23(30)29(6)12-21(14)32-7)25-24(31)26-22-16(3)27-34-17(22)4/h8-10,14-15,21H,11-13H2,1-7H3,(H2,25,26,31)/t14-,15+,21-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-34229;	;formula	C24H35N5O5
chebi:32395		chebi:22607	chebi:13852		arachidonate		(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	YZXBAPSDXZZRGB-DOFZRALJSA-M	C20H31O2	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O	InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-15-	(5Z,8Z,11Z,14Z)-eicosatetraenoate	303.45894	(20:4n6)		chebi:62937	chebi:57560	chebi:62920		beilstein	5439048;	;gmelin	419207;	;pmid	18772128;	;formula	C20H31O2;	;metacyc	ARACHIDONIC_ACID
chebi:109219				1,5-dimethyl-4-oxo-N-[2-(3-thiophenyl)ethyl]-2-pyrrolo[3,2-c]quinolinecarboxamide		CN1C2=CC=CC=C2C3=C(C1=O)C=C(N3C)C(=O)NCCC4=CSC=C4	InChI=1S/C20H19N3O2S/c1-22-17(19(24)21-9-7-13-8-10-26-12-13)11-15-18(22)14-5-3-4-6-16(14)23(2)20(15)25/h3-6,8,10-12H,7,9H2,1-2H3,(H,21,24)	365.451	C20H19N3O2S	UHLSOHRAJDHHDV-UHFFFAOYSA-N				lincs	LSM-20616;	;formula	C20H19N3O2S
chebi:87969				(2R)-2-[(1R)-1-hydroxy-18-\{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl\}octadecyl]tetracosanoate		InChI=1S/C76H148O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-28-32-36-40-48-54-60-66-74(76(78)79)75(77)67-61-55-49-41-37-33-29-25-27-31-35-39-45-51-57-63-71-69-73(71)65-59-53-47-43-42-46-52-58-64-72-68-70(72)62-56-50-44-38-34-30-26-20-18-16-14-12-10-8-6-4-2/h70-75,77H,3-69H2,1-2H3,(H,78,79)/p-1/t70?,71?,72?,73?,74-,75-/m1/s1	C76H147O3	1108.981	VALYEMHJQUPZKY-IEAGMYRTSA-M	(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoate	C76 alpha-mycolate (l=17, m=10, n=17, p=21)	C76 alpha-mycolate (C52/C24)	C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC		chebi:59835	chebi:87903		pmid	97292;	;formula	C76H147O3
chebi:88321				potassium oxide		94.196	potassium oxidopotassium	potassium oxide	dipotassium oxide	potash	CHWRSCGUEQEHOH-UHFFFAOYSA-N	[K+].[K+].[O-2]	dipotassium monoxide	K2O	InChI=1S/2K.O/q2*+1;-2				wikipedia	Potassium_oxide;	;cas	12136-45-7;	;reaxys	8129997;	;formula	K2O
chebi:117657				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		UGHRLCJQQBYBPV-FUSMBFRDSA-N	InChI=1S/C28H40N4O5/c1-19-17-32(20(2)18-33)28(35)24-15-23(31-27(34)22-10-12-30-13-11-22)8-9-25(24)37-21(3)7-5-6-14-36-26(19)16-29-4/h8-13,15,19-21,26,29,33H,5-7,14,16-18H2,1-4H3,(H,31,34)/t19-,20+,21+,26+/m1/s1	C28H40N4O5	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CNC	512.642		chebi:24995		lincs	LSM-29106;	;formula	C28H40N4O5
chebi:82638				dodecyl(triphenyl)phosphonium bromide		[Br-].CCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	NSIFOGPAKNSGNW-UHFFFAOYSA-M	InChI=1S/C30H40P.BrH/c1-2-3-4-5-6-7-8-9-10-20-27-31(28-21-14-11-15-22-28,29-23-16-12-17-24-29)30-25-18-13-19-26-30;/h11-19,21-26H,2-10,20,27H2,1H3;1H/q+1;/p-1	511.51600	C12TPPBr	n-C12H25PPh3Br	dodecyltriphenylphosphonium bromide	C30H40BrP	dodecyl(triphenyl)phosphonium bromide				cas	15510-55-1;	;reaxys	3581921;	;formula	C30H40BrP
chebi:122027				2-cyano-N-(4-ethoxyphenyl)-3-[3-methyl-4-(1-pyrrolidinyl)phenyl]-2-propenamide		C23H25N3O2	375.464	ITJLTWRCIAAQOM-UHFFFAOYSA-N	InChI=1S/C23H25N3O2/c1-3-28-21-9-7-20(8-10-21)25-23(27)19(16-24)15-18-6-11-22(17(2)14-18)26-12-4-5-13-26/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,25,27)	CCOC1=CC=C(C=C1)NC(=O)C(=CC2=CC(=C(C=C2)N3CCCC3)C)C#N		chebi:23247		lincs	LSM-33470;	;formula	C23H25N3O2
chebi:118055				2-[(2R,5S,6R)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(2-pyridinylmethyl)acetamide		C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCC2=CC=CC=N2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	UBYVOLAQIVZNTP-AYBZRNKSSA-N	434.437	InChI=1S/C21H24F2N4O4/c22-13-4-6-16(23)18(9-13)27-21(30)26-17-7-5-15(31-19(17)12-28)10-20(29)25-11-14-3-1-2-8-24-14/h1-4,6,8-9,15,17,19,28H,5,7,10-12H2,(H,25,29)(H2,26,27,30)/t15-,17+,19+/m1/s1	C21H24F2N4O4				lincs	LSM-29504;	;formula	C21H24F2N4O4
chebi:62684				Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0)		inositol phosphomannosylinositol phosphoceramide D (18:0/26:0)	SQXZQHDWAOQNOP-JPXZCIKDSA-N	1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyoctadecyl hydrogen phosphate]	C62H121NO27P2	InChI=1S/C62H121NO27P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(65)45(67)61(80)63-40(44(66)41(64)36-34-32-30-28-26-16-14-12-10-8-6-4-2)38-85-91(81,82)90-60-56(78)52(74)51(73)55(77)59(60)88-62-57(79)47(69)46(68)43(87-62)39-86-92(83,84)89-58-53(75)49(71)48(70)50(72)54(58)76/h40-60,62,64-79H,3-39H2,1-2H3,(H,63,80)(H,81,82)(H,83,84)/t40-,41?,42?,43+,44-,45?,46+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58-,59+,60+,62?/m0/s1	1374.56220	(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate	CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC	M(IP)2C-D (C26)		chebi:65006		formula	C62H121NO27P2
chebi:113029				N-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-dioxin-5-carboxamide		VTJYCOVVGVZHRG-UHFFFAOYSA-N	263.290	InChI=1S/C14H17NO4/c1-17-12-4-2-11(3-5-12)6-7-15-14(16)13-10-18-8-9-19-13/h2-5,10H,6-9H2,1H3,(H,15,16)	COC1=CC=C(C=C1)CCNC(=O)C2=COCCO2	C14H17NO4		chebi:51683		lincs	LSM-24439;	;formula	C14H17NO4
chebi:93550				3-[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-yl]-1,1-diethylurea		338.447	InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18-/m1/s1	BKRGVLQUQGGVSM-RDTXWAMCSA-N	C20H26N4O	CCN(CC)C(=O)N[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C				lincs	LSM-3984;	;formula	C20H26N4O
chebi:43996				mitoguazone		184.20240	mitoguazona	MXWHMTNPTTVWDM-NXOFHUPFSA-N	C5H12N8	C\\C(\\C=N\\NC(N)=N)=N/NC(N)=N	InChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/b10-2+,11-3+	Methylglyoxal bis(amidinohydrazone)	Me-GAG	Pyruvaldehyde bis(amidinohydrazone)	Methylglyoxal bis(guanylhydrazone)	mitoguazone	MGBG	Methyl-Gag	mitoguazonum				wikipedia	Mitoguazone;	;pdbechem	MGB;	;kegg	D07258;	;formula	C5H12N8;	;cas	459-86-9;	;metacyc	CPD0-1398;	;pmid	6616496	14533444	12906902	6469501	15541750	2292054	7083245	6678871	2395900	9773808	7237467	7237449	8913846	3614816	436119	9215963	10706462	6844733	9711922	7044533	6831474	2655552	3909804	869671;	;reaxys	1912591
chebi:111102				1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C29H45N5O6	559.699	YDWJBUOXSRVMJV-GTPNXJITSA-N	InChI=1S/C29H45N5O6/c1-18-15-34(19(2)17-35)28(36)24-14-23(30-29(37)31-27-21(4)32-40-22(27)5)11-12-25(24)39-20(3)10-8-9-13-38-26(18)16-33(6)7/h11-12,14,18-20,26,35H,8-10,13,15-17H2,1-7H3,(H2,30,31,37)/t18-,19+,20-,26+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-22545;	;formula	C29H45N5O6
chebi:126920				[(1S)-7-methoxy-9-methyl-2-methylsulfonyl-1'-(2-thiazolylmethyl)-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		490.642	InChI=1S/C23H30N4O4S2/c1-25-18-12-16(31-2)4-5-17(18)21-22(25)19(14-28)27(33(3,29)30)15-23(21)6-9-26(10-7-23)13-20-24-8-11-32-20/h4-5,8,11-12,19,28H,6-7,9-10,13-15H2,1-3H3/t19-/m1/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)CC5=NC=CS5)S(=O)(=O)C)CO	C23H30N4O4S2	OQMMFXWYPKHNCF-LJQANCHMSA-N				lincs	LSM-38483;	;formula	C23H30N4O4S2
chebi:15712		chebi:4554	chebi:23731	chebi:14143		2,3-dihydrobiochanin A		5,7-dihydroxy-3-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one	2,3-Dihydrobiochanin A	COc1ccc(cc1)C1COc2cc(O)cc(O)c2C1=O	C16H14O5	Dihydrobiochanin A	2,3-dihydrobiochanin A	InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3	XPZQBSCTDLGDBP-UHFFFAOYSA-N	286.27936		chebi:72739	chebi:72740		kegg	C02675;	;formula	C16H14O5;	;cas	83920-62-1;	;pmid	23030687	21345747	7623042	16462085	1477911	17442349;	;knapsack	C00009553;	;reaxys	1260381
chebi:115544				3-[(4-nitrophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c][1]benzopyran-6-one		AGYDNJPPEFCTLE-UHFFFAOYSA-N	351.353	C20H17NO5	C1CCC2=C(C1)C3=C(C=C(C=C3)OCC4=CC=C(C=C4)[N+](=O)[O-])OC2=O	InChI=1S/C20H17NO5/c22-20-18-4-2-1-3-16(18)17-10-9-15(11-19(17)26-20)25-12-13-5-7-14(8-6-13)21(23)24/h5-11H,1-4,12H2				lincs	LSM-27001;	;formula	C20H17NO5
chebi:111802				1-[[(2S,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		UASMVRRVZNRGSL-GSHUGGBRSA-N	InChI=1S/C26H33F3N4O4/c1-16-13-33(17(2)15-34)24(35)20-7-6-8-21(31(3)4)23(20)37-22(16)14-32(5)25(36)30-19-11-9-18(10-12-19)26(27,28)29/h6-12,16-17,22,34H,13-15H2,1-5H3,(H,30,36)/t16-,17+,22+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	522.561	C26H33F3N4O4				lincs	LSM-23215;	;formula	C26H33F3N4O4
chebi:99971				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-[(1-methyl-4-imidazolyl)sulfonyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester		InChI=1S/C16H25N3O7S/c1-18-7-15(17-10-18)27(22,23)19-6-11(20)8-25-9-14-13(19)4-3-12(26-14)5-16(21)24-2/h7,10-14,20H,3-6,8-9H2,1-2H3/t11-,12-,13-,14+/m0/s1	403.452	HDTRYUIMSWCRLO-XDQVBPFNSA-N	C16H25N3O7S	CN1C=C(N=C1)S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)OC)O		chebi:38307		lincs	LSM-11350;	;formula	C16H25N3O7S
chebi:65924				fukanefuromarin D		NWTCYOAKBSTWBB-AFVAUOOZSA-N	C[C@@H]1c2c(O[C@]1(C)CCC\\C(C)=C/C(=O)C=C(C)C)c1ccc(O)cc1oc2=O	396.47610	2,3-dihydro-7-hydroxy-2R*,3R*-dimethyl-2-[4,8-dimethyl-4(Z),7-nonadien-6-onyl]-furo[3,2-c]coumarin	C24H28O5	InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(29-24)19-9-8-17(25)13-20(19)28-23(21)27/h8-9,11-13,16,25H,6-7,10H2,1-5H3/b15-12-/t16-,24-/m1/s1	(2R*,3R*)-2-[(4Z)-4,8-dimethyl-6-oxonona-4,7-dien-1-yl]-7-hydroxy-2,3-dimethyl-2,3-dihydro-4H-furo[3,2-c]chromen-4-one		chebi:17087		reaxys	10222940;	;formula	C24H28O5;	;pmid	15043424
chebi:111192				2-(4-chloro-2-methylphenoxy)acetic acid [4-[(4-methylanilino)-oxomethyl]phenyl] ester		InChI=1S/C23H20ClNO4/c1-15-3-8-19(9-4-15)25-23(27)17-5-10-20(11-6-17)29-22(26)14-28-21-12-7-18(24)13-16(21)2/h3-13H,14H2,1-2H3,(H,25,27)	GTUKCIQQCZYFIM-UHFFFAOYSA-N	CC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)OC(=O)COC3=C(C=C(C=C3)Cl)C	409.863	C23H20ClNO4		chebi:22702		lincs	LSM-22648;	;formula	C23H20ClNO4
chebi:109633				2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone		C26H30N4O3	CXBSZNOKLYYNQU-UHFFFAOYSA-N	446.542	CC1=CC2=C(C=C1)NC3=C2CN(CC3)C(=O)CN4CCN(CC4)CC5=CC6=C(C=C5)OCO6	InChI=1S/C26H30N4O3/c1-18-2-4-22-20(12-18)21-15-30(7-6-23(21)27-22)26(31)16-29-10-8-28(9-11-29)14-19-3-5-24-25(13-19)33-17-32-24/h2-5,12-13,27H,6-11,14-17H2,1H3				lincs	LSM-21061;	;formula	C26H30N4O3
chebi:106838				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	C31H47N3O6S	589.789	InChI=1S/C31H47N3O6S/c1-6-17-33(5)21-30-23(2)20-34(24(3)22-35)31(36)28-19-26(32-41(37,38)27-13-8-7-9-14-27)15-16-29(28)40-25(4)12-10-11-18-39-30/h7-9,13-16,19,23-25,30,32,35H,6,10-12,17-18,20-22H2,1-5H3/t23-,24-,25+,30-/m0/s1	ZAMGSALMCFAIEX-INVAMZEASA-N		chebi:24995		lincs	LSM-18193;	;formula	C31H47N3O6S
chebi:15505		chebi:12215	chebi:20724	chebi:2189		6-hydroxycyclohex-1-ene-1-carbonyl-CoA		WBCJUEJWJADAGR-CRVKRRNDSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(6-hydroxycyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	6-Hydroxycyclohex-1-ene-1-carboxyl-CoA	6-Hydroxycyclohex-1-enecarbonyl-CoA	InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,20-,21-,22+,26-/m1/s1	C28H44N7O18P3S	891.67262	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1O		chebi:20060		um-bbd_compid	c0230;	;kegg	C06749;	;formula	C28H44N7O18P3S
chebi:86177				1-octadecanoyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine		Phosphatidylcholine(18:0/20:3w6)	PC(18:0/20:3n6)	GPCho(18:0/20:3w6)	InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,44H,6-13,15,17-19,21,23-24,26,28-43H2,1-5H3/b16-14-,22-20-,27-25-/t44-/m1/s1	Phosphatidylcholine(18:0/20:3n6)	GPCho(18:0/20:3n6)	PC(18:0/20:3(8Z,11Z,14Z))	PC(18:0/20:3w6)	Phosphatidylcholine(18:0/20:3)	VGSUMLIRUGDCTF-NSMRCOLJSA-N	1-Stearoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphocholine	812.15070	GPCho(18:0/20:3)	C46H86NO8P	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\\C=C/C\\C=C/C\\C=C/CCCCC	PC(18:0/20:3)	(2R)-2-{[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy}-3-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:133633		hmdb	HMDB08047;	;formula	C46H86NO8P;	;lipid_maps_instance	LMGP01010799
chebi:48260				1beta,3alpha,4beta-p-menthane-3,8-diol		(1S,2S,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol	C10H20O2	LMXFTMYMHGYJEI-VGMNWLOBSA-N	InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8+,9+/m1/s1	172.26460	(1S,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol	C[C@@H]1CC[C@@H]([C@@H](O)C1)C(C)(C)O		chebi:48261		beilstein	6766935;	;formula	C10H20O2
chebi:127435				(1S)-N1'-(1,3-benzodioxol-5-yl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1',2-dicarboxamide		C32H32FN5O6	601.626	InChI=1S/C32H32FN5O6/c1-42-22-7-8-23-24(15-22)36-29-25(16-39)38(31(41)34-20-4-2-19(33)3-5-20)17-32(28(23)29)10-12-37(13-11-32)30(40)35-21-6-9-26-27(14-21)44-18-43-26/h2-9,14-15,25,36,39H,10-13,16-18H2,1H3,(H,34,41)(H,35,40)/t25-/m1/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)C(=O)NC5=CC6=C(C=C5)OCO6)C(=O)NC7=CC=C(C=C7)F)CO	HCNINEWJUWGNRJ-RUZDIDTESA-N				lincs	LSM-38993;	;formula	C32H32FN5O6
chebi:75413				7-O-(6-sinapoylglucosyl)isovitexin		InChI=1S/C38H40O19/c1-51-22-9-15(10-23(52-2)29(22)43)3-8-26(42)53-14-25-31(45)34(48)36(50)38(57-25)56-21-12-20-27(18(41)11-19(54-20)16-4-6-17(40)7-5-16)32(46)28(21)37-35(49)33(47)30(44)24(13-39)55-37/h3-12,24-25,30-31,33-40,43-50H,13-14H2,1-2H3/b8-3+/t24-,25-,30-,31-,33+,34+,35-,36-,37+,38?/m1/s1	800.71280	COc1cc(\\C=C\\C(=O)OC[C@H]2OC(Oc3cc4oc(cc(=O)c4c(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	C38H40O19	(1S)-1,5-anhydro-1-[5-hydroxy-7-({6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucopyranosyl}oxy)-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol	AGLOWEFNIHNCIZ-MTNBZWSSSA-N		chebi:36087		reaxys	8305710;	;formula	C38H40O19
chebi:112244				2-[[2-furanyl(oxo)methyl]amino]benzoic acid [2-(cyclohexylmethylamino)-2-oxoethyl] ester		C21H24N2O5	384.426	InChI=1S/C21H24N2O5/c24-19(22-13-15-7-2-1-3-8-15)14-28-21(26)16-9-4-5-10-17(16)23-20(25)18-11-6-12-27-18/h4-6,9-12,15H,1-3,7-8,13-14H2,(H,22,24)(H,23,25)	RDEPIHDPHLEJDT-UHFFFAOYSA-N	C1CCC(CC1)CNC(=O)COC(=O)C2=CC=CC=C2NC(=O)C3=CC=CO3				lincs	LSM-23656;	;formula	C21H24N2O5
chebi:90802				alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide		alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]1O)O)CO)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O[C@@H]5O[C@H]([C@H]([C@H]([C@@H]5O)O)O)C)NC(=O)C)O)O	IV2Fuc-Lc4Cer	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	C36H60N2O27R2	952.860		chebi:24121	chebi:23073		pmid	11368156;	;formula	C36H60N2O27R2
chebi:77491				ginsenoside Mc		C41H70O12	CJFGBCWGOQRURQ-JFJIKBJRSA-N	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C	754.98730	InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-50-35-33(48)30(45)24(19-42)51-35)22-11-16-40(7)29(22)23(43)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29-,30-,31+,32-,33+,34+,35+,36-,38-,39+,40+,41-/m0/s1	ginsenoside Mc	(3beta,12beta)-3,12-dihydroxydammar-24-en-20-yl 6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranoside		chebi:22798		patent	KR20060122577	DE19681353	WO9731013	US5919770;	;reaxys	9834709;	;pmid	15551962	12843635	17935295	12583159;	;formula	C41H70O12;	;metacyc	CPD-15454
chebi:130198				cyclopropyl-[(1R)-1-(hydroxymethyl)-7-methoxy-1'-[(3-methoxyphenyl)methyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		461.554	QZBQBHRMKOJOLZ-QHCPKHFHSA-N	InChI=1S/C27H31N3O4/c1-33-19-5-3-4-17(10-19)12-29-14-27(15-29)16-30(26(32)18-6-7-18)23(13-31)25-24(27)21-9-8-20(34-2)11-22(21)28-25/h3-5,8-11,18,23,28,31H,6-7,12-16H2,1-2H3/t23-/m0/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)CC5=CC(=CC=C5)OC)C(=O)C6CC6)CO	C27H31N3O4				lincs	LSM-41747;	;formula	C27H31N3O4
chebi:44504				nogalamycin		InChI=1S/C39H49NO13/c1-16-33(48-7)39(4,47)34(49-8)36(51-16)52-24-15-37(2,46)29(35(45)50-9)20-12-21-27(31(43)25(20)24)32(44)28-23(41)13-22-19(26(28)30(21)42)11-18-10-17(40(5)6)14-38(22,3)53-18/h12-13,16-18,24,29,33-34,36,41,43,46-47H,10-11,14-15H2,1-9H3/t16-,17-,18+,24-,29-,33-,34-,36-,37-,38-,39+/m0/s1	NOGALAMYCIN	739.80530	C39H49NO16	Nogalamycine	[H][C@]12C[C@@H](C[C@](C)(O1)c1cc(O)c3C(=O)c4c(O)c5[C@H](C[C@](C)(O)[C@H](C(=O)OC)c5cc4C(=O)c3c1C2)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@](C)(O)[C@H]1OC)N(C)C	Nogalamycinum	MAZYQGHSTXUZJF-ZBRHGPMOSA-N				cas	1404-15-5;	;pdbechem	NGM;	;kegg	D05198	C18633;	;formula	C39H49NO16
chebi:34752				F4-Neuroprostane (7-series)		F4-Neuroprostane (7-series)	InChI=1S/C22H34O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-7-,9-6-,15-14+	378.503	HLOKCEDYFAXGRQ-UGCWMZKCSA-N	CC\\C=C/C\\C=C/CC1C(O)CC(O)C1\\C=C\\C(O)C\\C=C/CCC(O)=O	C22H34O5		chebi:35744		kegg	C13819;	;formula	C22H34O5
chebi:58579				beta-D-fructofuranose 2,6-bisphosphate(4-)		OC[C@]1(O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O)OP([O-])([O-])=O	beta-D-fructose 2,6-bisphosphate	336.08390	YXWOAJXNVLXPMU-ZXXMMSQZSA-J	C6H10O12P2	InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6+/m1/s1	beta-D-fructofuranose 2,6-bisphosphate	2,6-di-O-phosphonato-beta-D-fructofuranose				beilstein	4213776;	;formula	C6H10O12P2
chebi:85567				phosphatidylcholine O-30:2		C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	PC O-30:2	PC(O-30:2)	687.97042	C38H74NO7P	phosphatidylcholine(O-30:2)		chebi:68489		formula	C38H74NO7P
chebi:106081				LSM-17442		CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO	NLMWZCLTQNAKQL-FIKGOQFSSA-N	C23H30N4O5S	474.575	InChI=1S/C23H30N4O5S/c1-5-6-18-7-8-22-20(11-18)32-21(14-26(4)23(29)19-12-24-9-10-25-19)16(2)13-27(17(3)15-28)33(22,30)31/h5-12,16-17,21,28H,13-15H2,1-4H3/t16-,17-,21-/m0/s1		chebi:37622		lincs	LSM-17442;	;formula	C23H30N4O5S
chebi:108812				N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		466.574	BMWRPMHXUFNAQO-PNCHPQGNSA-N	InChI=1S/C26H34N4O4/c1-17-13-30(18(2)16-31)26(33)21-5-4-6-22(28-25(32)20-9-11-27-12-10-20)24(21)34-23(17)15-29(3)14-19-7-8-19/h4-6,9-12,17-19,23,31H,7-8,13-16H2,1-3H3,(H,28,32)/t17-,18-,23+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	C26H34N4O4		chebi:25529		lincs	LSM-20211;	;formula	C26H34N4O4
chebi:115037				N-(4-fluorophenyl)-2-[(2-methyl-4-benzofuro[3,2-d]pyrimidinyl)thio]acetamide		CC1=NC2=C(C(=N1)SCC(=O)NC3=CC=C(C=C3)F)OC4=CC=CC=C42	367.399	C19H14FN3O2S	VBCXUWRJIYPESD-UHFFFAOYSA-N	InChI=1S/C19H14FN3O2S/c1-11-21-17-14-4-2-3-5-15(14)25-18(17)19(22-11)26-10-16(24)23-13-8-6-12(20)7-9-13/h2-9H,10H2,1H3,(H,23,24)				lincs	LSM-26499;	;formula	C19H14FN3O2S
chebi:70645				Dehydrocorydalmine		338.37710	COc1cc2CC[n+]3cc4c(OC)c(O)ccc4cc3-c2cc1OC	C20H20NO4	InChI=1S/C20H19NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,8-11H,6-7H2,1-3H3/p+1	2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol	VQSYXVWEZATIHL-UHFFFAOYSA-O				formula	C20H20NO4
chebi:94762				acetic acid [(2S,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]-3-pyrrolidinyl] ester		CC(=O)O[C@H]1[C@@H](CN[C@H]1CC2=CC=C(C=C2)OC)O	InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m0/s1	265.305	C14H19NO4	YKJYKKNCCRKFSL-BFHYXJOUSA-N		chebi:51683		lincs	LSM-5886;	;formula	C14H19NO4
chebi:130598				1-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-methoxyphenyl)urea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	590.668	QWIQMHSQTXUQBK-RLCGNTSFSA-N	InChI=1S/C32H38N4O7/c1-20-15-36(21(2)18-37)31(38)25-6-5-7-26(34-32(39)33-23-9-11-24(40-4)12-10-23)30(25)43-29(20)17-35(3)16-22-8-13-27-28(14-22)42-19-41-27/h5-14,20-21,29,37H,15-19H2,1-4H3,(H2,33,34,39)/t20-,21-,29+/m1/s1	C32H38N4O7				lincs	LSM-42147;	;formula	C32H38N4O7
chebi:87234				1-hexadecanoyl-2-docosanoyl-sn-glycerol		CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC	(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl docosanoate	DG(16:0/22:0)	Diacylglycerol(16:0/22:0)	DG(16:0/22:0/0:0)	1-Palmitoyl-2-behenoyl-sn-glycerol	653.07090	C41H80O5	JAJNYVORAKCQCM-KDXMTYKHSA-N	InChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3/t39-/m0/s1		chebi:17815	chebi:87232		hmdb	HMDB07115;	;formula	C41H80O5;	;lipid_maps_instance	LMGL02010096
chebi:47283				3-[3-bromo-4-(pyrrolidin-1-ylmethyl)benzyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol		591.60258	3-(3-BROMO-4-PYRROLIDIN-1-YLMETHYL-BENZYL)-2-[4-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPHEN-6-OL	3-[3-bromo-4-(pyrrolidin-1-ylmethyl)benzyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophene-6-ol	C32H35BrN2O2S				pdbechem	BZT;	;formula	C32H35BrN2O2S
chebi:102035				LSM-13395		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(28-15-8-9-16-29(28)35(32)4)27-14-7-6-11-24(27)21-42-30(22)19-34(3)43(39,40)26-13-10-12-25(17-26)41-5/h6-17,22-23,30,37H,18-21H2,1-5H3/t22-,23-,30-/m1/s1	ZFRPCBGONKGXGW-IQLGONJTSA-N	C33H39N3O6S	605.747		chebi:46867		lincs	LSM-13395;	;formula	C33H39N3O6S
chebi:49637		chebi:24634	chebi:49636		hydrogen atom		Wasserstoff	1H	hydrogene	1.00794	InChI=1S/H	hidrogeno	[H]	YZCKVEUIGOORGS-UHFFFAOYSA-N	hydrogen	H				webelements	H;	;formula	1.00794	H
chebi:104617				4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		573.689	InChI=1S/C29H46F3N3O5/c1-6-14-34(5)18-26-20(2)17-35(21(3)19-36)28(38)24-16-23(33-27(37)12-13-29(30,31)32)10-11-25(24)40-22(4)9-7-8-15-39-26/h10-11,16,20-22,26,36H,6-9,12-15,17-19H2,1-5H3,(H,33,37)/t20-,21+,22-,26-/m1/s1	C29H46F3N3O5	ZWQRBFIYGZIGKO-UXGLMHHASA-N	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H](CCCCO1)C)[C@@H](C)CO)C		chebi:24995		lincs	LSM-15980;	;formula	C29H46F3N3O5
chebi:116055				N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		441.544	C20H31N3O6S	InChI=1S/C20H31N3O6S/c1-13-10-23(30(6,26)27)14(2)12-29-18-9-16(21-15(3)24)7-8-17(18)20(25)22(4)11-19(13)28-5/h7-9,13-14,19H,10-12H2,1-6H3,(H,21,24)/t13-,14-,19-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C	KEAMYVMGHPITQJ-NJSLBKSFSA-N		chebi:24995		lincs	LSM-27511;	;formula	C20H31N3O6S
chebi:64025				beta-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->3)-D-GlcpNAc		AFEUFAVYWMAMHL-DOITZICDSA-N	C22H36N2O17	beta-D-GlcNAc-(1->4)-beta-D-GlcA-(1->3)-D-GlcNAc	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O	InChI=1S/C22H36N2O17/c1-5(27)23-9-13(31)11(29)7(3-25)38-21(9)40-17-14(32)15(33)22(41-18(17)19(34)35)39-16-10(24-6(2)28)20(36)37-8(4-26)12(16)30/h7-18,20-22,25-26,29-33,36H,3-4H2,1-2H3,(H,23,27)(H,24,28)(H,34,35)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,20?,21+,22-/m1/s1	600.52440	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose	(GlcA)1 (GlcNAc)2				kegg	G00711;	;reaxys	10786442;	;formula	C22H36N2O17
chebi:83408				sn-glycerophosphodiester(1-)		C3H7O6PR	a sn-glycero-3-phosphoester	OC[C@@H](O)COP([O-])(=O)O[*]		chebi:77847		formula	C3H7O6PR
chebi:9405				tartrazine		C16H9N4Na3O9S2	trisodium 5-oxo-1-(4-sulfonatophenyl)-4-[(E)-(4-sulfonatophenyl)diazenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate	Acid yellow 23	534.36300	C16H9N4O9S2.3Na	E102	[Na+].[Na+].[Na+].[O-]C(=O)C1=NN(C(=O)C1\\N=N\\c1ccc(cc1)S([O-])(=O)=O)c1ccc(cc1)S([O-])(=O)=O	4,5-Dihydro-5-oxo-1-(4-sulfophenyl)-4-((4-sulfophenyl)azo)-1H-pyrazole-3-carboxylic acid, trisodium salt	CI 19140	UJMBCXLDXJUMFB-GLCFPVLVSA-K	InChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3/b18-17+;;;	Tartrazine	FD & C Yellow no. 5				wikipedia	Tartrazine;	;cas	1934-21-0;	;kegg	C07574;	;formula	C16H9N4Na3O9S2	C16H9N4O9S2.3Na;	;beilstein	906396;	;pmid	17218045	7258046	2239641	6721262	3425858;	;reaxys	11325279
chebi:58139				3-hydroxy-cis,cis-muconate(2-)		156.09300	(2E,4Z)-3-hydroxyhexa-2,4-dienedioate	InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+	3-hydroxy-cis,cis-muconate dianion	C6H4O5	OC(\\C=C/C([O-])=O)=C\\C([O-])=O	DLKZGMNZEDNHKO-BXTBVDPRSA-L	3-hydroxy-cis,cis-muconate		chebi:28965		formula	C6H4O5
chebi:4384				Delphinine		COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](C[C@@H]6OC)(OC(C)=O)[C@@H]([C@H](OC)[C@H]13)C4N(C)C2	599.713	InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/t20-,21+,22+,23-,24+,25+,26-,27?,28-,30+,31+,32-,33+/m1/s1	REVYTWNGZDPRKE-UWZYQZSNSA-N	C33H45NO9	Delphinine				cas	561-07-9;	;kegg	C08677;	;knapsack	C00001633;	;formula	C33H45NO9
chebi:96031				N-[[(2R,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide		InChI=1S/C29H36FN3O5S/c1-20-17-33(21(2)19-34)29(35)26-14-23(13-12-22-8-5-4-6-9-22)16-31-28(26)38-27(20)18-32(3)39(36,37)25-11-7-10-24(30)15-25/h7,10-11,14-16,20-22,27,34H,4-6,8-9,17-19H2,1-3H3/t20-,21+,27+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)F)[C@@H](C)CO	FWJMPRMSYCMNDB-BUEREQSYSA-N	557.679	C29H36FN3O5S		chebi:35358		lincs	LSM-7410;	;formula	C29H36FN3O5S
chebi:132120				resolvin		resolution phase interaction product	resolvins	resolution phase interaction products		chebi:27283	chebi:24654		wikipedia	Resolvin;	;pmid	26546247	26986653	25359497;	;formula	
chebi:102758				2-[(2R,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	450.526	YLLZUOSUTCBCJJ-MTOHEIAKSA-N	InChI=1S/C22H27FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-9,12,15,18,20-21,25-26H,10-11,13-14H2,1H3,(H,24,27)/t15-,18+,20-,21-/m0/s1	C22H27FN2O5S				lincs	LSM-14104;	;formula	C22H27FN2O5S
chebi:102931				N-[(2R,4aS,12aS)-5-methyl-2-[2-(4-methylanilino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclobutanecarboxamide		CC1=CC=C(C=C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5CCC5)C(=O)N3C	491.580	C28H33N3O5	InChI=1S/C28H33N3O5/c1-17-6-8-19(9-7-17)29-26(32)15-21-11-12-23-25(36-21)16-35-24-13-10-20(14-22(24)28(34)31(23)2)30-27(33)18-4-3-5-18/h6-10,13-14,18,21,23,25H,3-5,11-12,15-16H2,1-2H3,(H,29,32)(H,30,33)/t21-,23+,25-/m1/s1	MDXGSMRIHHEMMK-NMVJMZGASA-N		chebi:13248		lincs	LSM-14277;	;formula	C28H33N3O5
chebi:30753		chebi:20315	chebi:44778	chebi:113372	chebi:1783		4-aminobenzoic acid		ALYNCZNDIQEVRV-UHFFFAOYSA-N	4-Aminobenzoesaeure	4-Carboxyphenylamine	4-Carboxyaniline	1-Amino-4-carboxybenzene	p-Aminobenzoesaeure	4-Aminobenzoic acid	para-aminobenzoic acid	p-carboxyaniline	ABEE	gamma-Aminobenzoic acid	InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)	137.13600	p-carboxyphenylamine	Nc1ccc(cc1)C(O)=O	4-AMINOBENZOIC ACID	p-aminobenzoic acid	4-Amino-benzoic acid	4-aminobenzoic acid	gamma-aminobenzoic acid	C7H7NO2	PABA		chebi:22495		wikipedia	4-Aminobenzoic_Acid;	;pdbechem	PAB;	;kegg	C00568	D02456;	;formula	C7H7NO2;	;beilstein	471605;	;ecmdb	ECMDB01392;	;reaxys	471605;	;cas	150-13-0;	;hmdb	HMDB01392;	;ymdb	YMDB00493;	;gmelin	50150;	;drugbank	DB02362;	;knapsack	C00001401;	;pmid	17149871	17800214	22767283	23063996	9406595	15115392	8411009	14745019	1527790	3820215	23144588	19469519	23084339	16290145	22994574	3599019	3950915	17743450	12039592	23471007
chebi:34167				16-alpha,17-Epoxypregn-4-ene-3,20-dione		328.446	InChI=1S/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1	C21H28O3	16alpha,17alpha-Epoxyprogesterone	LHNVKVKZPHUYQO-SRWWVFQWSA-N	CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C	16-alpha,17-Epoxypregn-4-ene-3,20-dione				cas	1097-51-4;	;kegg	C14681;	;formula	C21H28O3
chebi:65220				1-alkyl-2-acyl-sn-glycero-3-phosphoserine(1-)		C7H11NO9PR2	2-acyl-1-alkyl-sn-glycero-3-phosphoserine(1-)	1-O-alkyl-2-acyl-sn-glycero-3-phospho-L-serine	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])OC([*])=O)C([O-])=O	2-acyl-1-alkyl-sn-glycero-3-phospho-L-serine(1-)	1-alkyl-2-acyl-sn-glycero-3-phospho-L-serine(1-)		chebi:68490	chebi:78224		formula	C7H11NO9PR2
chebi:75105				nonadecanoyl-CoA(4-)		nonadecanoyl-CoA	nonadecanoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(nonadecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)	CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	YUJZGRUJMWKAJF-ZOUGCNRJSA-J	C40H68N7O17P3S	InChI=1S/C40H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(49)68-24-23-42-30(48)21-22-43-38(52)35(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-29-34(63-65(53,54)55)33(50)39(62-29)47-28-46-32-36(41)44-27-45-37(32)47/h27-29,33-35,39,50-51H,4-26H2,1-3H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-4/t29-,33-,34-,35+,39-/m1/s1	1043.99100		chebi:83139	chebi:77332		formula	C40H68N7O17P3S
chebi:71454				beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc		C74H124N4O56	MEDGRMFZAHBEJG-WGKDDZAOSA-N	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	1965.76960	beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	InChI=1S/C74H124N4O56/c1-16(89)75-31-40(98)55(24(9-83)115-64(31)113)126-65-32(76-17(2)90)41(99)58(27(12-86)120-65)129-72-54(112)61(132-74-63(47(105)38(96)23(8-82)119-74)134-67-34(78-19(4)92)43(101)57(26(11-85)122-67)128-71-53(111)49(107)60(29(14-88)124-71)131-69-51(109)45(103)36(94)21(6-80)117-69)39(97)30(125-72)15-114-73-62(46(104)37(95)22(7-81)118-73)133-66-33(77-18(3)91)42(100)56(25(10-84)121-66)127-70-52(110)48(106)59(28(13-87)123-70)130-68-50(108)44(102)35(93)20(5-79)116-68/h20-74,79-88,93-113H,5-15H2,1-4H3,(H,75,89)(H,76,90)(H,77,91)(H,78,92)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48-,49-,50-,51-,52-,53-,54+,55-,56-,57-,58-,59+,60+,61+,62+,63+,64?,65+,66+,67+,68+,69+,70+,71+,72+,73+,74-/m1/s1	beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	betaBi	beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc				pmid	22948803;	;formula	C74H124N4O56
chebi:105910				N-[3-(3-chlorophenyl)-5-isoxazolyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide		InChI=1S/C18H17ClN4O2/c19-14-6-3-5-12(8-14)16-9-18(25-22-16)20-17(24)11-23-10-13-4-1-2-7-15(13)21-23/h3,5-6,8-10H,1-2,4,7,11H2,(H,20,24)	C1CCC2=NN(C=C2C1)CC(=O)NC3=CC(=NO3)C4=CC(=CC=C4)Cl	CWYDCRJQKAYFQB-UHFFFAOYSA-N	356.807	C18H17ClN4O2				lincs	LSM-17271;	;formula	C18H17ClN4O2
chebi:63466				beta-seco-amyrin		beta-seco-amyrin	BVMWOSNBDNNUBA-NBANTFJXSA-N	C30H50O	[H][C@]1(CCC2=C(C)CC[C@@]3(C)CCC(C)(C)C[C@@]23[H])C(C)=CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C	8,14-secooleana-7,13-diene-3beta-ol	InChI=1S/C30H50O/c1-20-13-15-29(7)18-17-27(3,4)19-24(29)22(20)10-11-23-21(2)9-12-25-28(5,6)26(31)14-16-30(23,25)8/h9,23-26,31H,10-19H2,1-8H3/t23-,24-,25-,26-,29-,30+/m0/s1	(2S,4aR,5S,8aR)-1,1,4a,6-tetramethyl-5-{2-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol	426.71740		chebi:35681		reaxys	10734072;	;formula	C30H50O;	;pmid	17263431
chebi:95221				2-[3-[(6-amino-2-methyl-4-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethanol		CC1=C(SC=[N+]1CC2=CC(=NC(=N2)C)N)CCO	C12H17N4OS	InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-12(13)15-9(2)14-10/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1	265.356	OIXICAMXHDUNAS-UHFFFAOYSA-N				lincs	LSM-6521;	;formula	C12H17N4OS
chebi:77427				(3R)-3-carboxy-3-hydroxypropanoyl-CoA(5-)		HJQWLHMLMCDAEL-UEOCDHLLSA-I	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C([O-])=O	D-malyl-coenzyme A(5-)	(R)-malyl-coenzyme A(5-)	D-malyl-CoA(5-)	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3R)-3-carboxylato-3-hydroxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	C25H35N7O20P3S	D-malyl-CoA	(R)-malyl-CoA	878.56900	(3R)-3-carboxylato-3-hydroxypropanoyl-coenzyme A(5-)	InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-5/t12-,13-,17-,18-,19+,23-/m1/s1		chebi:35757		pmid	16952935;	;formula	C25H35N7O20P3S;	;metacyc	CPD-9449
chebi:7013				Mucronine B		492.611	Mucronine B	HBLUGHSSFJXCOA-DEYBTNLMSA-N	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cc(ccc2OC)\\C=C/NC(=O)[C@H](Cc2ccccc2)NC1=O)NC	InChI=1S/C28H36N4O4/c1-5-18(2)25-28(35)31-23(16-19-9-7-6-8-10-19)26(33)30-14-13-20-11-12-24(36-4)21(15-20)17-22(29-3)27(34)32-25/h6-15,18,22-23,25,29H,5,16-17H2,1-4H3,(H,30,33)(H,31,35)(H,32,34)/b14-13-/t18-,22-,23-,25-/m0/s1	C28H36N4O4		chebi:23449		cas	38840-26-5;	;kegg	C10010;	;knapsack	C00002005;	;formula	C28H36N4O4
chebi:69193				Grassypeptolide F		InChI=1S/C60H79N9O9S2/c1-11-42-54-64-44(34-79-54)56(73)66(8)46(30-39-22-15-12-16-23-39)52(71)65-49(35(2)3)53(72)61-38(7)37(6)60(77)78-48(32-41-26-19-14-20-27-41)58(75)68(10)50(36(4)5)59(76)69-29-21-28-45(69)57(74)67(9)47(31-40-24-17-13-18-25-40)55-63-43(33-80-55)51(70)62-42/h12-20,22-27,35-38,42-50H,11,21,28-34H2,1-10H3,(H,61,72)(H,62,70)(H,65,71)/t37-,38-,42-,43+,44+,45+,46-,47-,48+,49-,50+/m1/s1	CC[C@H]1NC(=O)[C@@H]2CSC(=N2)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CSC1=N2)C(C)C	1134.45400	C60H79N9O9S2	(2R,5R,9R,12S,18S,21S,24R,25R,28R,31R,34R)-9,21,31-Tribenzyl-2-ethyl-18,28-diisopropyl-10,19,24,25,32-pentamethyl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.[15,8].0[12,16]] octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone	OMAHHNNQYKBGML-REKYTSBZSA-N		chebi:35213		pmid	21806011;	;formula	C60H79N9O9S2
chebi:104784				N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		595.793	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h14-15,17,21-24,28,31,34H,6-13,16,18-20H2,1-5H3/t21-,22+,23+,28-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3	C30H49N3O7S	BJJOMMAJAORXGV-YFUNBVQMSA-N		chebi:24995		lincs	LSM-16147;	;formula	C30H49N3O7S
chebi:129116				1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-methylsulfonyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone		UVZLBCWSISXCLY-INIZCTEOSA-N	C20H27N3O6S	437.512	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)S(=O)(=O)C)C(=O)COC)CO	InChI=1S/C20H27N3O6S/c1-21-15-7-13(29-3)5-6-14(15)18-19(21)16(8-24)23(17(25)9-28-2)12-20(18)10-22(11-20)30(4,26)27/h5-7,16,24H,8-12H2,1-4H3/t16-/m0/s1				lincs	LSM-40667;	;formula	C20H27N3O6S
chebi:66803				obolactone		NZGGCMIUTMKVIG-WADNSWHXSA-N	C19H18O4	310.345	(6R)-6-({(2R)-4-oxo-6-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyran-2-yl}methyl)-5,6-dihydro-2H-pyran-2-one	InChI=1S/C19H18O4/c20-15-11-17(10-9-14-5-2-1-3-6-14)22-18(12-15)13-16-7-4-8-19(21)23-16/h1-6,8-11,16,18H,7,12-13H2/b10-9+/t16-,18+/m1/s1	(2R)-2-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-6-[(E)-2-phenylethenyl]-2,3-dihydropyran-4-one	C1=CC=CC(/C=C/C2=CC(C[C@](O2)(C[C@H]3CC=CC(O3)=O)[H])=O)=C1		chebi:75885	chebi:131906		pmid	16555857	23451721	15165150;	;formula	C19H18O4;	;reaxys	10689895
chebi:111671				(2S,3S)-8-amino-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one		307.389	WSNJSIDVSXIFLT-ZIBATOQPSA-N	InChI=1S/C16H25N3O3/c1-10-8-19(11(2)9-20)16(21)13-6-12(17)4-5-14(13)22-15(10)7-18-3/h4-6,10-11,15,18,20H,7-9,17H2,1-3H3/t10-,11-,15+/m0/s1	C16H25N3O3	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N)O[C@@H]1CNC)[C@@H](C)CO		chebi:35618		lincs	LSM-23085;	;formula	C16H25N3O3
chebi:92831				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide		C17H16N2O5S	C1CC(=O)NC2=C1C=C(C=C2)S(=O)(=O)NC3=CC4=C(C=C3)OCCO4	360.386	InChI=1S/C17H16N2O5S/c20-17-6-1-11-9-13(3-4-14(11)18-17)25(21,22)19-12-2-5-15-16(10-12)24-8-7-23-15/h2-5,9-10,19H,1,6-8H2,(H,18,20)	JPRSMOUDRVVIHR-UHFFFAOYSA-N				lincs	LSM-3053;	;formula	C17H16N2O5S
chebi:67874				pedunculosumoside B		C33H40O17	InChI=1S/C33H40O17/c1-12(2)3-4-13-5-14(6-18(38)31(13)50-33-29(45)27(43)25(41)21(11-36)49-33)30-16(9-34)23(39)22-17(37)7-15(8-19(22)47-30)46-32-28(44)26(42)24(40)20(10-35)48-32/h3,5-8,20-21,24-29,32-38,40-45H,4,9-11H2,1-2H3/t20-,21-,24-,25-,26+,27+,28-,29-,32-,33+/m1/s1	5'-(3-methyl-2-buten-1-yl)ophioglonol 7-O-beta-D-glucopyranosyl-4'-O-beta-D-glucopyranoside	708.66050	HTSBCGPVSFENKR-LMYGLBCJSA-N	CC(C)=CCc1cc(cc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1CO	4-[7-(beta-D-glucopyranosyloxy)-5-hydroxy-3-(hydroxymethyl)-4-oxo-4H-chromen-2-yl]-2-hydroxy-6-(3-methylbut-2-en-1-yl)phenyl beta-D-glucopyranoside		chebi:22798		pmid	21401115;	;formula	C33H40O17;	;reaxys	21523327
chebi:101101				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		NURZYHIHZDJTSB-MWLAQPAQSA-N	C27H28N4O5	InChI=1S/C27H28N4O5/c32-16-24-27-22(13-20(35-24)14-25(33)30-15-19-3-1-2-8-29-19)21-12-18(4-5-23(21)36-27)31-26(34)11-17-6-9-28-10-7-17/h1-10,12,20,22,24,27,32H,11,13-16H2,(H,30,33)(H,31,34)/t20-,22-,24-,27+/m0/s1	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCC5=CC=CC=N5	488.536				lincs	LSM-12470;	;formula	C27H28N4O5
chebi:85714				3,4-dimethylindolyl precursor of nosiheptide		VXILBHDITLWEOK-JTESZQDOSA-N	1262.42100	C\\C=C1/NC(=O)[C@@H](NC(=O)c2csc(n2)-c2ccc(nc2-c2csc(n2)[C@H](CSC(=O)c2[nH]c3cccc(C)c3c2C)NC(=O)c2csc(n2)[C@H](CCC(O)=O)NC(=O)c2cnc1s2)-c1nc(cs1)C(=O)NC(=C)C(=O)NC(=C)C(O)=O)[C@@H](C)O	C54H47N13O12S6	InChI=1S/C54H47N13O12S6/c1-7-27-49-55-15-36(85-49)46(75)61-30(13-14-37(69)70)51-66-33(19-83-51)44(73)62-35(20-84-54(79)39-22(3)38-21(2)9-8-10-28(38)58-39)52-63-31(16-81-52)41-26(48-64-34(17-80-48)45(74)67-40(25(6)68)47(76)60-27)11-12-29(59-41)50-65-32(18-82-50)43(72)56-23(4)42(71)57-24(5)53(77)78/h7-12,15-19,25,30,35,40,58,68H,4-5,13-14,20H2,1-3,6H3,(H,56,72)(H,57,71)(H,60,76)(H,61,75)(H,62,73)(H,67,74)(H,69,70)(H,77,78)/b27-7-/t25-,30+,35+,40+/m1/s1		chebi:24533		pmid	19678698;	;formula	C54H47N13O12S6
chebi:112302				1-[4-(2,3-dimethylphenyl)-1-piperazinyl]-2-(1-methyl-3-indolyl)ethanone		InChI=1S/C23H27N3O/c1-17-7-6-10-21(18(17)2)25-11-13-26(14-12-25)23(27)15-19-16-24(3)22-9-5-4-8-20(19)22/h4-10,16H,11-15H2,1-3H3	C23H27N3O	MHUJEWLSKBMXEZ-UHFFFAOYSA-N	CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)CC3=CN(C4=CC=CC=C43)C)C	361.481				lincs	LSM-23714;	;formula	C23H27N3O
chebi:103646				N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C	C30H45N3O7S	InChI=1S/C30H45N3O7S/c1-21-18-33(22(2)20-34)30(35)27-17-24(31-41(36,37)26-13-11-25(38-6)12-14-26)10-15-28(27)40-23(3)9-7-8-16-39-29(21)19-32(4)5/h10-15,17,21-23,29,31,34H,7-9,16,18-20H2,1-6H3/t21-,22-,23-,29+/m1/s1	IVNRRFOIDKKMKL-OFKKAEEBSA-N	591.761		chebi:24995		lincs	LSM-14990;	;formula	C30H45N3O7S
chebi:86422				1-[(6Z,9Z,12Z)-octadecatrienoyl]-2-[(15Z)-tetracosenoyl]-sn-glycero-3-phosphocholine		PC(18:3w6/24:1w9)	1-gamma-Linolenoyl-2-nervonoyl-sn-glycero-3-phosphocholine	PC(18:3(6Z,9Z,12Z)/24:1(15Z))	(2R)-3-{[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy}-2-{[(15Z)-tetracos-15-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	GPCho(18:3n6/24:1n9)	PC(18:3n6/24:1n9)	Phosphatidylcholine(18:3w6/24:1w9)	InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h15,17,20-22,28,32,34,48H,6-14,16,18-19,23-27,29-31,33,35-47H2,1-5H3/b17-15-,22-20-,28-21-,34-32-/t48-/m1/s1	C50H92NO8P	CCCCCCCC\\C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC\\C=C/C\\C=C/C\\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C	866.24110	Phosphatidylcholine(18:3n6/24:1n9)	LQQRQYIGEYFSIG-UWESVXFQSA-N	GPCho(18:3w6/24:1w9)		chebi:66967		hmdb	HMDB08191;	;formula	C50H92NO8P;	;lipid_maps_instance	LMGP01012177
chebi:71383				N-pentacosanoyl-15-methylhexadecasphing-4-enine		Cer 42:1;2	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	15-methyl-N-pentacosanoylhexadecasphing-4-enine	XPHMRRRAQQSFAN-LLEHJKNRSA-N	Cer (d17:1;2/25:0)	N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]pentacosanamide	650.11330	C42H83NO3	InChI=1S/C42H83NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-42(46)43-40(38-44)41(45)36-33-30-27-24-22-23-26-29-32-35-39(2)3/h33,36,39-41,44-45H,4-32,34-35,37-38H2,1-3H3,(H,43,46)/b36-33+/t40-,41+/m0/s1		chebi:70846		pmid	23894595;	;formula	C42H83NO3
chebi:34124				10-Hydroxybenzo[a]pyrene		ANHMWNGBSJFXSA-UHFFFAOYSA-N	10-Hydroxybenzo[a]pyrene	C20H12O	Oc1cccc2cc3ccc4cccc5ccc(c12)c3c45	InChI=1S/C20H12O/c21-17-6-2-5-14-11-15-8-7-12-3-1-4-13-9-10-16(19(14)17)20(15)18(12)13/h1-11,21H	268.309				cas	56892-31-0;	;kegg	C14565;	;formula	C20H12O
chebi:103385				1-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		577.757	InChI=1S/C30H51N5O6/c1-19(2)31-29(38)33-24-12-13-26-25(15-24)28(37)35(22(6)18-36)16-21(5)27(17-34(8)30(39)32-20(3)4)40-14-10-9-11-23(7)41-26/h12-13,15,19-23,27,36H,9-11,14,16-18H2,1-8H3,(H,32,39)(H2,31,33,38)/t21-,22+,23+,27-/m1/s1	HPPNONYMLIWSNI-GRSOWLQASA-N	C30H51N5O6	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14729;	;formula	C30H51N5O6
chebi:107120				N-(4-bromophenyl)-5-tert-butyl-2-methyl-4-nitro-3-pyrazolecarboxamide		InChI=1S/C15H17BrN4O3/c1-15(2,3)13-11(20(22)23)12(19(4)18-13)14(21)17-10-7-5-9(16)6-8-10/h5-8H,1-4H3,(H,17,21)	CC(C)(C)C1=NN(C(=C1[N+](=O)[O-])C(=O)NC2=CC=C(C=C2)Br)C	XLJFYJSUESXBDS-UHFFFAOYSA-N	381.225	C15H17BrN4O3				lincs	LSM-18474;	;formula	C15H17BrN4O3
chebi:33486				dithionate(1-)		HS2O6(-)	InChI=1S/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1	hydrogen dithionate	[H]OS(=O)(=O)S([O-])(=O)=O	161.13634	HO6S2	RMGVZKRVHHSUIM-UHFFFAOYSA-M				formula	HO6S2
chebi:15848		chebi:10527	chebi:14090	chebi:23555		dTDP-galactose		dTDPgalactose	thymidine 5'-(3-galactopyranosyl dihydrogen diphosphate)	C16H26N2O16P2	564.330				kegg	C02097;	;formula	C16H26N2O16P2
chebi:50985				sodium borohydride		NaBH4	[Na+].[H][B-]([H])([H])[H]	sodium tetrahydridoborate	sodium tetrahydroborate(1-)	borohydrure de sodium	37.83300	sodium tetrahydridoborate(1-)	sodium tetrahydroborate	YOQDYZUWIQVZSF-UHFFFAOYSA-N	InChI=1S/BH4.Na/h1H4;/q-1;+1	BH4Na				cas	16940-66-2;	;gmelin	23167;	;formula	BH4Na
chebi:123922				1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		KAHNNCGHTWSOBA-PHBCIFJZSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3	554.722	C31H46N4O5	InChI=1S/C31H46N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,36H,10-12,17,19-21H2,1-6H3,(H,32,38)/t22-,23-,24+,29+/m0/s1		chebi:24995		lincs	LSM-35364;	;formula	C31H46N4O5
chebi:77181				crystal violet cation		4-{bis[4-(dimethylamino)phenyl]methylene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium	InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1	372.52530	crystal violet(1+)	gentian violet cation	crystal violet carbocation	CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)N(C)C	gentian violet(1+)	C25H30N3	crystal violet ion(1)	LGLFFNDHMLKUMI-UHFFFAOYSA-N	gentian violet carbocation				cas	7438-46-2;	;reaxys	1892148;	;formula	C25H30N3
chebi:124617				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C28H40N4O4	ZPQZMRPPCAYKJS-WOVHNISZSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC=CC=C3)[C@@H](C)CO	496.643	InChI=1S/C28H40N4O4/c1-19(2)29-28(35)30-24-11-12-25-23(13-24)14-27(34)32(21(4)18-33)15-20(3)26(36-25)17-31(5)16-22-9-7-6-8-10-22/h6-13,19-21,26,33H,14-18H2,1-5H3,(H2,29,30,35)/t20-,21-,26-/m0/s1				lincs	LSM-36059;	;formula	C28H40N4O4
chebi:2208				purine-6-thiol		C5H4N4S	7H-purine-6-thiol	152.17822	6-Thiohypoxanthine	Sc1ncnc2nc[nH]c12	6-MP	1,7-Dihydro-6H-purine-6-thione	3H-Purine-6-thiol	GLVAUDGFNGKCSF-UHFFFAOYSA-N	InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)		chebi:82711		pdbechem	PM6;	;kegg	C02380	C01756;	;formula	C5H4N4S;	;cas	50-44-2;	;drugbank	DB01033;	;reaxys	608595;	;pmid	24651962	24774509	24211998	24670805
chebi:95170				2-hydroxy-2,2-diphenylacetic acid (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) ester		HOOSGZJRQIVJSZ-UHFFFAOYSA-N	352.448	InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1	C22H26NO3	C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O				lincs	LSM-6447;	;formula	C22H26NO3
chebi:18066		chebi:27234	chebi:9895	chebi:9845	chebi:22103	chebi:13505	chebi:13498		UDP-D-glucose		UDP-D-glucose	Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-glucopyranosyl ester	UDP-Glc	Uridine diphosphate glucose	Uridine 5'-(trihydrogen diphosphate), mono-alpha-d-glucopyranosyl ester	UDPglucose	HSCJRCZFDFQWRP-RDKQLNKOSA-N	566.30186	C15H24N2O17P2	uridine 5'-[3-D-glucopyranosyl dihydrogen diphosphate]	uridinediphosphoglucose	InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1	UDP-glucose	OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O		chebi:17297		cas	133-89-1;	;kegg	C00029;	;formula	C15H24N2O17P2
chebi:75182				tolylfluanid		Tolylfluanide	Dichloro-N-((dimethylamino)sulphonyl)fluoro-N-(p-tolyl)methanesulphenamide	1,1-Dichloro-N-((dimethylamino)sulfonyl)-1-fluoro-N-(4-methylphenyl)methanesulfenamide	C10H13Cl2FN2O2S2	347.25700	Euparen Multi	InChI=1S/C10H13Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19(16,17)14(2)3/h4-7H,1-3H3	CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccc(C)cc1	HYVWIQDYBVKITD-UHFFFAOYSA-N	N-{[dichloro(fluoro)methyl]sulfanyl}-N',N'-dimethyl-N-(4-methylphenyl)sulfuric diamide				pesticides	tolylfluanid;	;kegg	C18899;	;formula	C10H13Cl2FN2O2S2;	;cas	731-27-1;	;patent	EP1527683	US2011195946;	;pmid	17390776	21229388	22213400	20930027	23058941	21154844	15941588	22387882	20803363	23846394	22853990	22022782	1854993	21637552	22562348	19927138	20824571	22743627	23340252	21112833;	;reaxys	2949607
chebi:5653				hemiacetal		CH2O2R2	hemiacetals	Hemiacetal	46.025		chebi:30879		formula	CH2O2R2
chebi:106898				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3	C30H45N3O6S	575.762	GPFIDTWNGXWRJK-CMSZEEODSA-N	InChI=1S/C30H45N3O6S/c1-22-19-33(23(2)21-34)30(35)27-18-25(31(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-32(6)40(36,37)26-13-8-7-9-14-26/h7-9,13-16,18,22-24,29,34H,10-12,17,19-21H2,1-6H3/t22-,23+,24+,29+/m0/s1		chebi:24995		lincs	LSM-18252;	;formula	C30H45N3O6S
chebi:68489				alkyl,acyl-sn-glycero-3-phosphocholine		C8H18NO6PR2	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	acyl,alkyl-sn-glycero-3-phosphocholines	acyl,alkyl-sn-glycero-3-phosphocholine	alkyl,acyl-sn-glycero-3-phosphocholines		chebi:78189	chebi:36313		formula	C8H18NO6PR2
chebi:33690				hydridohelium(2+)		HeH(2+)	RJMWZQOSYMBXSI-UHFFFAOYSA-N	InChI=1S/HHe/h1H/q+2	[HeH](2+)	hydridohelium(2+)	5.01054	[He++][H]	HHe				gmelin	141161;	;formula	HHe
chebi:105276				N-(4-methylphenyl)-4-oxo-4-[(6-oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methylhydrazo]butanamide		InChI=1S/C21H23N3O3/c1-3-5-16-6-4-7-17(21(16)27)14-22-24-20(26)13-12-19(25)23-18-10-8-15(2)9-11-18/h3-4,6-11,14,22H,1,5,12-13H2,2H3,(H,23,25)(H,24,26)	CC1=CC=C(C=C1)NC(=O)CCC(=O)NNC=C2C=CC=C(C2=O)CC=C	AJYBBKZDPHFWAR-UHFFFAOYSA-N	365.426	C21H23N3O3		chebi:13248		lincs	LSM-16639;	;formula	C21H23N3O3
chebi:4645				Diphyllin		InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3	Diphyllin	380.348	COc1cc2c(O)c3COC(=O)c3c(-c3ccc4OCOc4c3)c2cc1OC	C21H16O7	VMEJANRODATDOF-UHFFFAOYSA-N				cas	22055-22-7;	;kegg	C10559;	;knapsack	C00002600;	;formula	C21H16O7
chebi:109811				3-[(4-methyl-1-piperazinyl)sulfonyl]-N-(4-phenyl-2-thiazolyl)-N-prop-2-enylbenzamide		CN1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)N(CC=C)C3=NC(=CS3)C4=CC=CC=C4	C24H26N4O3S2	InChI=1S/C24H26N4O3S2/c1-3-12-28(24-25-22(18-32-24)19-8-5-4-6-9-19)23(29)20-10-7-11-21(17-20)33(30,31)27-15-13-26(2)14-16-27/h3-11,17-18H,1,12-16H2,2H3	482.621	JCIVNYNONXFQPG-UHFFFAOYSA-N		chebi:35358		lincs	LSM-21239;	;formula	C24H26N4O3S2
chebi:90859				alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1<->1')-ceramide(2-)		alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1<->1')-ceramide(2-)	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1<->1')-ceramide	C32H49N3O24R2	859.738	O([C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])O)[H])C([O-])=O)O)CO)C[C@@H]([C@@H](*)O)NC(=O)*		chebi:79346		formula	C32H49N3O24R2
chebi:128699				N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-(4-morpholinyl)-N-propan-2-ylacetamide		CC(C)N(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=CC=C2)C(=O)CN3CCOCC3	InChI=1S/C20H31N3O3/c1-15(2)23(19(25)13-22-8-10-26-11-9-22)12-17-20(18(14-24)21-17)16-6-4-3-5-7-16/h3-7,15,17-18,20-21,24H,8-14H2,1-2H3/t17-,18-,20-/m0/s1	TXADMCPTZYKUFW-BJLQDIEVSA-N	361.479	C20H31N3O3				lincs	LSM-40253;	;formula	C20H31N3O3
chebi:94886				N-(2-aminophenyl)-4-[[[(2R,3S)-10-[[cyclohexyl(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		641.801	C37H47N5O5	QDRBVCQGVAHXBS-TZNXZYKKSA-N	InChI=1S/C37H47N5O5/c1-24-20-42(25(2)23-43)37(46)29-12-9-15-32(40-35(44)27-10-5-4-6-11-27)34(29)47-33(24)22-41(3)21-26-16-18-28(19-17-26)36(45)39-31-14-8-7-13-30(31)38/h7-9,12-19,24-25,27,33,43H,4-6,10-11,20-23,38H2,1-3H3,(H,39,45)(H,40,44)/t24-,25-,33-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO		chebi:22702		lincs	LSM-6105;	;formula	C37H47N5O5
chebi:120826				3-[1-hydroxy-3-(3-nitrophenyl)prop-2-enylidene]-6-methylpyran-2,4-dione		InChI=1S/C15H11NO6/c1-9-7-13(18)14(15(19)22-9)12(17)6-5-10-3-2-4-11(8-10)16(20)21/h2-8,17H,1H3	C15H11NO6	301.252	AKWHAWKRVBSJID-UHFFFAOYSA-N	CC1=CC(=O)C(=C(C=CC2=CC(=CC=C2)[N+](=O)[O-])O)C(=O)O1				lincs	LSM-32269;	;formula	C15H11NO6
chebi:97979				N-[(2R,4aS,12aR)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide		CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NC5=CC(=CC=C5)OC	C29H35N3O7	InChI=1S/C29H35N3O7/c1-32-24-8-7-22(16-27(33)30-19-4-3-5-21(14-19)36-2)39-26(24)17-38-25-9-6-20(15-23(25)29(32)35)31-28(34)18-10-12-37-13-11-18/h3-6,9,14-15,18,22,24,26H,7-8,10-13,16-17H2,1-2H3,(H,30,33)(H,31,34)/t22-,24+,26+/m1/s1	537.605	VRPVHEJOGHTQDQ-CWDLOFLHSA-N		chebi:13248		lincs	LSM-9358;	;formula	C29H35N3O7
chebi:50607				dityrosine		3,3'-dityrosine	360.36128	NC(Cc1ccc(O)c(c1)-c1cc(CC(N)C(O)=O)ccc1O)C(O)=O	C18H20N2O6	o,o-dityrosine	alpha,alpha'-diamino-6,6'-dihydroxy-(1,1'-biphenyl)-3,3'-dipropanoic acid	bityrosine	InChI=1S/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26)	OQALFHMKVSJFRR-UHFFFAOYSA-N	3,3'-(6,6'-dihydroxybiphenyl-3,3'-diyl)bis(2-aminopropanoic acid)		chebi:83925		cas	980-21-2;	;beilstein	2228674;	;pmid	24573970	24351276	15589368	17019703;	;formula	C18H20N2O6
chebi:6775				mesalamine		InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)	Fisalamine	Canasa	Asacolitin	mesalazina	KBOPZPXVLCULAV-UHFFFAOYSA-N	C7H7NO3	5-Aminosalicylic acid	p-Aminosalicylsaeure	mesalazine	Rowasa	Lixacol	3-carboxy-4-hydroxyaniline	Pentasa	153.13540	Iialda	Salofalk	m-Aminosalicylic acid	Claversal	Mesasal	5-ASA	Nc1ccc(O)c(c1)C(O)=O	Asacol	5-amino-2-hydroxybenzoic acid	mesalazinum	Mesalazine		chebi:33709	chebi:25389	chebi:25384		wikipedia	Mesalamine;	;beilstein	2090421;	;lincs	LSM-5427;	;kegg	D00377;	;hmdb	HMDB14389;	;formula	C7H7NO3;	;cas	89-57-6;	;drugbank	DB00244;	;pmid	22648999	23137838	23302220	10648473	22304735	23146664;	;metacyc	CPD-12711;	;reaxys	2090421
chebi:68178				Esulatin I, (rel)-		rel-3beta,5alpha,7beta,15beta-tetraacetoxy-2alpha-benzoyloxyjatropha-6(17),11E-diene-9,14-dione	rel-(2R,3R,3aS,4R,6R,10E,12R,13aR)-3,4,6,13a-Tetraacetoxy-2,9,9,12-tetramethyl-5-methylene-8,13-dioxo-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-2-yl benzoate	HKKQYNWKQBESIC-KCABZQHESA-N	[H][C@@]12[C@@H](OC(C)=O)C(=C)[C@@H](CC(=O)C(C)(C)\\C=C\\[C@@H](C)C(=O)[C@]1(C[C@@](C)(OC(=O)c1ccccc1)[C@@H]2OC(C)=O)OC(C)=O)OC(C)=O	C35H42O12	InChI=1S/C35H42O12/c1-19-15-16-33(7,8)27(40)17-26(43-21(3)36)20(2)29(44-22(4)37)28-31(45-23(5)38)34(9,18-35(28,30(19)41)46-24(6)39)47-32(42)25-13-11-10-12-14-25/h10-16,19,26,28-29,31H,2,17-18H2,1,3-9H3/b16-15+/t19-,26-,28+,29+,31-,34-,35-/m1/s1	654.70080				pmid	21612217;	;formula	C35H42O12
chebi:83893				sphingomyelin 41:1		sphingomyelin(41:1)	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	SM(41:1)	801.216	C46H93N2O6P	SM 41:1		chebi:64583		formula	C46H93N2O6P
chebi:8621				Psychotridine		863.150	CN1CCC2(C1Nc1ccccc21)c1cccc2c1NC1N(C)CCC21c1cccc2c1NC1N(C)CCC21C12CCN(C)C1Nc1c2cccc1C12CCN(C)C1Nc1ccccc21	C55H62N10	Psychotridine	DVJSMVZSIBHXAO-UHFFFAOYSA-N	InChI=1S/C55H62N10/c1-61-28-23-51(33-13-6-8-21-41(33)56-46(51)61)35-15-10-16-36-43(35)58-48-53(36,25-30-63(48)3)38-18-12-20-40-45(38)60-50-55(40,27-32-65(50)5)54-26-31-64(4)49(54)59-44-37(17-11-19-39(44)54)52-24-29-62(2)47(52)57-42-22-9-7-14-34(42)52/h6-22,46-50,56-60H,23-32H2,1-5H3				cas	52617-25-1;	;kegg	C09233;	;knapsack	C00001759;	;formula	C55H62N10
chebi:62489				alpha-L-Rhap-(1->2)-[alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->1')-[alpha-L-Rhap-(1->3')]-D-glucitol		alpha-L-Rhap-(1->2)-[alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->1')-D-glucitol-(3'<-1)-alpha-L-Rhap	C50H87NO36	InChI=1S/C50H87NO36/c1-11-22(58)29(65)34(70)45(75-11)83-39(26(62)17(56)7-52)18(57)10-74-48-41(32(68)25(61)14(4)78-48)87-49-43(86-47-36(72)31(67)24(60)13(3)77-47)37(73)38(15(5)79-49)82-44-21(51-16(6)55)40(28(64)20(9-54)80-44)84-50-42(33(69)27(63)19(8-53)81-50)85-46-35(71)30(66)23(59)12(2)76-46/h11-15,17-50,52-54,56-73H,7-10H2,1-6H3,(H,51,55)/t11-,12-,13-,14-,15-,17+,18-,19+,20+,21+,22-,23-,24-,25-,26+,27-,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40+,41+,42+,43+,44-,45-,46-,47-,48+,49-,50+/m0/s1	WQAIRTOJGWVYLB-OEFHMMRASA-N	1278.21090	(Gal)1 (Glc-ol)1 (GlcNAc)1 (LRha)5	alpha-L-rhamnopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->1)]-D-glucitol	6-deoxy-alpha-L-mannopyranosyl-(1->3)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)-[6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->1)]-D-glucitol	C[C@@H]1O[C@@H](O[C@H]([C@@H](O)CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O	alpha-L-Rha-(1->2)-[alpha-L-Rha-(1->2)-alpha-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)]-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->1')-D-glucitol-(3'<-1)-alpha-L-Rha	alpha-L-Rha-(1->2)-[alpha-L-Rha-(1->2)-alpha-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)]-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->1')-[alpha-L-Rha-(1->3')]-D-glucitol		chebi:27848		kegg	G12685;	;pmid	3548820	1401945;	;formula	C50H87NO36
chebi:108574				N-(2-methoxyphenyl)-2-(2-oxopropylthio)-1,3-benzoxazole-5-sulfonamide		ZBZDPUAUXOKZSC-UHFFFAOYSA-N	C17H16N2O5S2	CC(=O)CSC1=NC2=C(O1)C=CC(=C2)S(=O)(=O)NC3=CC=CC=C3OC	392.452	InChI=1S/C17H16N2O5S2/c1-11(20)10-25-17-18-14-9-12(7-8-16(14)24-17)26(21,22)19-13-5-3-4-6-15(13)23-2/h3-9,19H,10H2,1-2H3		chebi:35358		lincs	LSM-19948;	;formula	C17H16N2O5S2
chebi:74668				N(2),N(2),N(7)-trimethylguanosine 5'-phosphate		405.30040	InChI=1S/C13H20N5O8P/c1-16(2)13-14-10-7(11(21)15-13)17(3)5-18(10)12-9(20)8(19)6(26-12)4-25-27(22,23)24/h5-6,8-9,12,19-20H,4H2,1-3H3,(H2-,14,15,21,22,23,24)/t6-,8-,9-,12-/m1/s1	5'-O-(hydroxyphosphinato)-N,N,7-trimethylguanosine	C13H20N5O8P	CN(C)c1nc2n(c[n+](C)c2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O	ZKNRLOCMOKOKHW-WOUKDFQISA-N		chebi:37121		pmid	15383679;	;formula	C13H20N5O8P;	;reaxys	3638322
chebi:81809				Ethychlozate		C11H11ClN2O2	238.67000	InChI=1S/C11H11ClN2O2/c1-2-16-11(15)6-10-8-5-7(12)3-4-9(8)13-14-10/h3-5H,2,6H2,1H3,(H,13,14)	GLPZEHFBLBYFHN-UHFFFAOYSA-N	CCOC(=O)Cc1n[nH]c2ccc(Cl)cc12				cas	27512-72-7;	;kegg	C18532;	;formula	C11H11ClN2O2
chebi:62994				beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc		InChI=1S/C28H48N2O21/c1-7(35)29-13-18(40)22(12(6-34)45-25(13)44)49-28-21(43)24(17(39)11(5-33)48-28)51-26-14(30-8(2)36)23(16(38)10(4-32)46-26)50-27-20(42)19(41)15(37)9(3-31)47-27/h9-28,31-34,37-44H,3-6H2,1-2H3,(H,29,35)(H,30,36)/t9-,10-,11-,12-,13-,14-,15+,16-,17+,18-,19+,20-,21-,22-,23-,24+,25?,26+,27+,28+/m1/s1	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O	Galbeta1-3GlcNAcbeta1-3Galbeta1-4GlcNAc	beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine	C28H48N2O21	beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	(Gal)2 (GlcNAc)2	748.68150	beta-Gal1,3-beta-GlcNAc1,3-beta-Gal1,4-GlcNAc	MFWVYBSWTNAQKG-SDWKKIPKSA-N				kegg	G01494;	;pmid	6208947;	;formula	C28H48N2O21
chebi:90900				violaceinate		OC=1NC=2C(C1C=3C=C(NC3C(=O)[O-])C=4C=5C(NC4)=CC=C(O)C5)=CC=CC2	372.354	AVEFAUDTSHGJQO-UHFFFAOYSA-M	violaceinate	InChI=1S/C21H15N3O4/c25-10-5-6-15-12(7-10)14(9-22-15)17-8-13(19(23-17)21(27)28)18-11-3-1-2-4-16(11)24-20(18)26/h1-9,22-26H,(H,27,28)/p-1	C21H14N3O4		chebi:35757		metacyc	CPD-14324;	;formula	C21H14N3O4;	;pmid	21779844
chebi:73711				Val-Arg		L-valyl-L-arginine	C11H23N5O3	VR	L-Val-L-Arg	InChI=1S/C11H23N5O3/c1-6(2)8(12)9(17)16-7(10(18)19)4-3-5-15-11(13)14/h6-8H,3-5,12H2,1-2H3,(H,16,17)(H,18,19)(H4,13,14,15)/t7-,8-/m0/s1	273.33200	CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O	IBIDRSSEHFLGSD-YUMQZZPRSA-N	V-R	valylarginine		chebi:46761		hmdb	HMDB29121;	;reaxys	5344668;	;formula	C11H23N5O3
chebi:80974				2-Oxo-9-methylthiononanoic acid		CSCCCCCCCC(=O)C(O)=O	MJGXIOUQXYXGLP-UHFFFAOYSA-N	InChI=1S/C10H18O3S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h2-8H2,1H3,(H,12,13)	9-Methylthio-2-nonanoic acid	218.31300	C10H18O3S		chebi:25754		kegg	C17228;	;knapsack	C00007654;	;formula	C10H18O3S
chebi:87448				beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	C56H94N4O41	AJOXLIMFHAPEFU-AUGRALMXSA-N	1479.34780	beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc	GlcNAcb1-2Mana1-6(Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAc	InChI=1S/C56H94N4O41/c1-13(68)57-25-36(79)43(22(10-66)88-49(25)86)96-51-27(59-15(3)70)37(80)44(23(11-67)94-51)97-54-42(85)46(34(77)24(95-54)12-87-55-47(39(82)31(74)19(7-63)92-55)100-50-26(58-14(2)69)35(78)29(72)17(5-61)89-50)99-56-48(40(83)32(75)20(8-64)93-56)101-52-28(60-16(4)71)45(33(76)21(9-65)90-52)98-53-41(84)38(81)30(73)18(6-62)91-53/h17-56,61-67,72-86H,5-12H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49?,50+,51+,52+,53+,54+,55+,56-/m1/s1				pmid	25568069;	;formula	C56H94N4O41
chebi:86375				(11Z)-hexadec-11-enoyl-CoA		(11Z)-hexadec-11-enoyl-coenzyme A	(11Z)-hexadecenoyl-CoA	InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h7-8,24-26,30-32,36,47-48H,4-6,9-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b8-7-/t26-,30-,31-,32+,36-/m1/s1	LFNOUYUFXGXNNP-UBPKJMQESA-N	(11Z)-hexadecenoyl-coenzyme A	C37H64N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(11Z)-hexadec-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	1003.92700	CCCC\\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:33184	chebi:51006		metacyc	CPD-16001;	;formula	C37H64N7O17P3S
chebi:79632				9-Fluoro-11beta,17beta-dihydroxy-2,17-dimethylandrost-4-en-3-one		C21H31FO3	CC1C[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)C[C@H](O)[C@]23F)=CC1=O	InChI=1S/C21H31FO3/c1-12-10-18(2)13(9-16(12)23)5-6-15-14-7-8-20(4,25)19(14,3)11-17(24)21(15,18)22/h9,12,14-15,17,24-25H,5-8,10-11H2,1-4H3/t12?,14-,15-,17-,18-,19-,20-,21-/m0/s1	ZVKKSLFHXTYQQE-BEEPJJAKSA-N	350.46740				kegg	C15113;	;formula	C21H31FO3
chebi:38466				imidazolyl carboxylic acid anion		imidazolyl carboxylic acid anions		chebi:35757		formula	
chebi:109830				N-[4-methyl-5-[2-(3-nitroanilino)-4-thiazolyl]-2-thiazolyl]acetamide		InChI=1S/C15H13N5O3S2/c1-8-13(25-15(16-8)17-9(2)21)12-7-24-14(19-12)18-10-4-3-5-11(6-10)20(22)23/h3-7H,1-2H3,(H,18,19)(H,16,17,21)	CC1=C(SC(=N1)NC(=O)C)C2=CSC(=N2)NC3=CC(=CC=C3)[N+](=O)[O-]	C15H13N5O3S2	375.428	VCGYNRNTEBKAIL-UHFFFAOYSA-N				lincs	LSM-21258;	;formula	C15H13N5O3S2
chebi:30975				chalcose		4,6-dideoxy-3-O-methyl-D-glucose	NFQHDCDVJNGLLP-VQVTYTSYSA-N	C7H14O4	162.18366	InChI=1S/C7H14O4/c1-5(9)3-7(11-2)6(10)4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7+/m1/s1	4,6-dideoxy-3-O-methyl-D-xylo-hexose	[H]C([H])([C@@]([H])(C)O)[C@]([H])(OC)[C@@]([H])(O)C=O				beilstein	1859061;	;formula	C7H14O4
chebi:67328				didemnimide C		C16H12N4O2	3-(1H-Indol-3-yl)-4-(1-methyl-1H-imidazol-5-yl)-1H-pyrrole-2,5-dione	Cn1cncc1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12	292.29210	InChI=1S/C16H12N4O2/c1-20-8-17-7-12(20)14-13(15(21)19-16(14)22)10-6-18-11-5-3-2-4-9(10)11/h2-8,18H,1H3,(H,19,21,22)	WVAGDTBMSZAWPO-UHFFFAOYSA-N				pmid	21348447;	;formula	C16H12N4O2
chebi:131206				3-fluoro-N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-10-9-20(27-24(30)18-7-6-8-19(26)11-18)12-21(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17-,23+/m0/s1	CFNBOAHXJHVCOD-HKARXFIJSA-N	457.539	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C	C25H32FN3O4		chebi:24995		lincs	LSM-12457;	;formula	C25H32FN3O4
chebi:103290				LSM-14634		440.560	LDJBNXGTZHCRNA-PZBISTMVSA-N	C23H28N4O3S	CC=CC1=CC=C2[C@H]3[C@@H](CN2C1=O)[C@@H]([C@H](N3CC4=NC=CS4)C(=O)NCC5CC5)CO	InChI=1S/C23H28N4O3S/c1-2-3-15-6-7-18-20-16(11-26(18)23(15)30)17(13-28)21(22(29)25-10-14-4-5-14)27(20)12-19-24-8-9-31-19/h2-3,6-9,14,16-17,20-21,28H,4-5,10-13H2,1H3,(H,25,29)/t16-,17-,20+,21-/m0/s1		chebi:22475		lincs	LSM-14634;	;formula	C23H28N4O3S
chebi:101451				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide		InChI=1S/C24H28FN3O5/c25-18-3-1-2-16(10-18)12-27-23(30)11-20-4-5-21-22(33-20)15-32-14-19(29)13-28(21)24(31)17-6-8-26-9-7-17/h1-3,6-10,19-22,29H,4-5,11-15H2,(H,27,30)/t19-,20+,21-,22+/m0/s1	C24H28FN3O5	VWRSVZSWDSMGOW-LNRXMEIDSA-N	457.496	C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=NC=C3)O)O[C@H]1CC(=O)NCC4=CC(=CC=C4)F		chebi:26420	chebi:33859		lincs	LSM-12814;	;formula	C24H28FN3O5
chebi:85589				10-hydroperoxy-8E-octadecenoic acid		10-HpOME	(8E)-10-hydroperoxyoctadec-8-enoic acid	CCCCCCCCC(OO)\\C=C\\CCCCCCC(O)=O	C18H34O4	trans-10-hydroperoxyoctadec-8-enoic acid	InChI=1S/C18H34O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h12,15,17,21H,2-11,13-14,16H2,1H3,(H,19,20)/b15-12+	314.46020	HTIQDCPWTUODDW-NTCAYCPXSA-N		chebi:64009		pmid	21852690;	;formula	C18H34O4;	;reaxys	5022629
chebi:38049				N-hydroxyglycine		NPWGWQRXHVJJRD-UHFFFAOYSA-N	(hydroxyamino)acetic acid	N-hydroxyglycine	InChI=1S/C2H5NO3/c4-2(5)1-3-6/h3,6H,1H2,(H,4,5)	C2H5NO3	Hydroxylamino acetic acid	Hydroxyaminoacetic acid	ONCC(O)=O	91.06604		chebi:50760		cas	3545-78-6;	;beilstein	1743147;	;formula	C2H5NO3
chebi:101310				2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		458.529	VIAXYKVUXVILCJ-QKYXUNIQSA-N	C23H26N2O6S	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)OC	InChI=1S/C23H26N2O6S/c1-25-18-7-6-15(11-22(27)29-2)31-20(18)13-30-19-8-5-14(10-17(19)23(25)28)24-21(26)12-16-4-3-9-32-16/h3-5,8-10,15,18,20H,6-7,11-13H2,1-2H3,(H,24,26)/t15-,18+,20+/m0/s1				lincs	LSM-12676;	;formula	C23H26N2O6S
chebi:95988				2-[[[(4S,5R)-8-(4-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		KSASPYMRGHUFQD-OSOCVKALSA-N	556.648	InChI=1S/C29H33FN2O6S/c1-19-15-32(20(2)18-33)39(36,37)28-13-10-22(21-8-11-24(30)12-9-21)14-26(28)38-27(19)17-31(3)16-23-6-4-5-7-25(23)29(34)35/h4-14,19-20,27,33H,15-18H2,1-3H3,(H,34,35)/t19-,20-,27-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC=CC=C4C(=O)O)[C@@H](C)CO	C29H33FN2O6S		chebi:22723		lincs	LSM-7367;	;formula	C29H33FN2O6S
chebi:44794				octaethylene glycol		OCCOCCOCCOCCOCCOCCOCCOCCO	370.43576	InChI=1S/C16H34O9/c17-1-3-19-5-7-21-9-11-23-13-15-25-16-14-24-12-10-22-8-6-20-4-2-18/h17-18H,1-16H2	3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol	3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL	GLZWNFNQMJAZGY-UHFFFAOYSA-N	C16H34O9		chebi:46793		beilstein	1800447;	;cas	5117-19-1;	;pdbechem	PE8;	;formula	C16H34O9
chebi:36054				benzoate ester		benzoate ester	benzoic acid esters	benzoate esters		chebi:33308		formula	
chebi:115115				[4-(2-ethoxyphenyl)-1-piperazinyl]-(1-oxido-4-pyridin-1-iumyl)methanone		327.378	C18H21N3O3	QTMDBZSXBAOBSP-UHFFFAOYSA-N	InChI=1S/C18H21N3O3/c1-2-24-17-6-4-3-5-16(17)19-11-13-20(14-12-19)18(22)15-7-9-21(23)10-8-15/h3-10H,2,11-14H2,1H3	CCOC1=CC=CC=C1N2CCN(CC2)C(=O)C3=CC=[N+](C=C3)[O-]				lincs	LSM-26576;	;formula	C18H21N3O3
chebi:49544		chebi:23236	chebi:49543		chromium(3+)		51.99610	InChI=1S/Cr/q+3	Cr	Chromium (III) ion	BFGKITSFLPAWGI-UHFFFAOYSA-N	CHROMIUM ION	chromium(III)	Cr(3+)	chromium(3+) ion	chromic ion	[Cr+3]	chromium(3+)	chromium(III) cation		chebi:33516		um-bbd_compid	c0804;	;pdbechem	CR;	;kegg	C19368;	;formula	51.99610	Cr;	;gmelin	15996;	;cas	16065-83-1
chebi:112509				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methylphenyl) ester		473.566	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)[C@@H](C)CO	C24H35N5O5	InChI=1S/C24H35N5O5/c1-17-7-9-21(10-8-17)34-24(32)27(4)14-22-18(2)13-28(19(3)15-30)23(31)6-5-11-29-20(16-33-22)12-25-26-29/h7-10,12,18-19,22,30H,5-6,11,13-16H2,1-4H3/t18-,19-,22+/m0/s1	YRBTUIBMTXMQGX-CNNODRBYSA-N		chebi:24995		lincs	LSM-23919;	;formula	C24H35N5O5
chebi:129512				N-[(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl	C36H51Cl2N3O5	GIJXROWDOWXZEB-FXRKCPOXSA-N	676.714	InChI=1S/C36H51Cl2N3O5/c1-24-20-41(25(2)23-42)36(44)30-19-29(39-35(43)28-11-6-5-7-12-28)14-16-33(30)46-26(3)10-8-9-17-45-34(24)22-40(4)21-27-13-15-31(37)32(38)18-27/h13-16,18-19,24-26,28,34,42H,5-12,17,20-23H2,1-4H3,(H,39,43)/t24-,25-,26-,34+/m1/s1		chebi:24995		lincs	LSM-41063;	;formula	C36H51Cl2N3O5
chebi:109224				2-[[[2-[(5-methoxycarbonyl-2-furanyl)methoxy]-2-oxoethyl]thio]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester		C20H20N2O8S2	480.514	CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)CSCC(=O)OCC3=CC=C(O3)C(=O)OC)C	ROCDSTISGVINIB-UHFFFAOYSA-N	InChI=1S/C20H20N2O8S2/c1-4-28-20(26)16-10(2)15-17(24)21-13(22-18(15)32-16)8-31-9-14(23)29-7-11-5-6-12(30-11)19(25)27-3/h5-6H,4,7-9H2,1-3H3,(H,21,22,24)				lincs	LSM-20621;	;formula	C20H20N2O8S2
chebi:71159				2,6-dihydroxybenzenesulfonic acid		2,6-dihydroxybenzenesulfonic acid	ZZJVDYQPZOHNIK-UHFFFAOYSA-N	190.17400	C6H6O5S	Oc1cccc(O)c1S(O)(=O)=O	InChI=1S/C6H6O5S/c7-4-2-1-3-5(8)6(4)12(9,10)11/h1-3,7-8H,(H,9,10,11)		chebi:26826		pmid	22770225;	;formula	C6H6O5S;	;reaxys	3092450
chebi:35686				(2R)-butan-2-ol		(-)-2-butanol	(R)-(-)-sec-butyl alcohol	BTANRVKWQNVYAZ-SCSAIBSYSA-N	(R)-(-)-2-butanol	CC[C@@H](C)O	C4H10O	74.12160	(2R)-butan-2-ol	InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1	(R)-2-butanol		chebi:35687		cas	14898-79-4;	;beilstein	1718764;	;gmelin	396584;	;formula	C4H10O
chebi:116845				6-amino-4-(2-ethoxy-4-hydroxyphenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile		MVBPOVMTXWFKKY-UHFFFAOYSA-N	340.377	InChI=1S/C18H20N4O3/c1-3-5-13-16-15(11-7-6-10(23)8-14(11)24-4-2)12(9-19)17(20)25-18(16)22-21-13/h6-8,15,23H,3-5,20H2,1-2H3,(H,21,22)	C18H20N4O3	CCCC1=C2C(C(=C(OC2=NN1)N)C#N)C3=C(C=C(C=C3)O)OCC		chebi:35618		lincs	LSM-28296;	;formula	C18H20N4O3
chebi:102891				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	ISBRQPNQXSURAN-LLAXMMLTSA-N	InChI=1S/C28H34N2O6/c1-17(18-5-3-2-4-6-18)29-26(32)15-21-14-23-22-13-20(30-28(33)19-9-11-34-12-10-19)7-8-24(22)36-27(23)25(16-31)35-21/h2-8,13,17,19,21,23,25,27,31H,9-12,14-16H2,1H3,(H,29,32)(H,30,33)/t17-,21+,23+,25-,27-/m0/s1	C28H34N2O6	494.580				lincs	LSM-14237;	;formula	C28H34N2O6
chebi:66496				YM-47522		InChI=1S/C24H33NO4/c1-4-11-18(2)24(19(3)21(26)14-9-6-10-15-22(25)27)29-23(28)17-16-20-12-7-5-8-13-20/h5-10,12-13,15-19,21,24,26H,4,11,14H2,1-3H3,(H2,25,27)/b9-6+,15-10-,17-16+/t18-,19-,21-,24+/m1/s1	OJAGQZQYWOJBHT-PKJHRQCFSA-N	399.52310	C24H33NO4	CCC[C@@H](C)[C@H](OC(=O)\\C=C\\c1ccccc1)[C@H](C)[C@H](O)C\\C=C\\C=C/C(N)=O	(4R,5S,6R,7R,9E,11Z)-13-amino-7-hydroxy-4,6-dimethyl-13-oxotrideca-9,11-dien-5-yl (2E)-3-phenylprop-2-enoate		chebi:51751	chebi:36087	chebi:35681		pmid	8641996	8641995;	;formula	C24H33NO4;	;reaxys	7626798
chebi:111163				4-phenyl-1,2,3,4-tetrahydroisoquinoline		C15H15N	209.287	OSZMNJRKIPAVOS-UHFFFAOYSA-N	InChI=1S/C15H15N/c1-2-6-12(7-3-1)15-11-16-10-13-8-4-5-9-14(13)15/h1-9,15-16H,10-11H2	C1C(C2=CC=CC=C2CN1)C3=CC=CC=C3				lincs	LSM-22607;	;formula	C15H15N
chebi:66147				klugine		468.58510	InChI=1S/C27H36N2O5/c1-4-16-15-29-8-6-17-10-23(30)25(33-2)12-20(17)22(29)9-19(16)14-27(32)21-13-26(34-3)24(31)11-18(21)5-7-28-27/h10-13,16,19,22,28,30-32H,4-9,14-15H2,1-3H3/t16-,19+,22-,27-/m0/s1	IIFHKWNCTVOSKL-OKGGWNPJSA-N	[H][C@@]12C[C@H](C[C@@]3(O)NCCc4cc(O)c(OC)cc34)[C@@H](CC)CN1CCc1cc(O)c(OC)cc21	7',11-dimethoxyemetan-1',6',10-triol	C27H36N2O5		chebi:26878		pmid	12880315	15974627;	;formula	C27H36N2O5;	;reaxys	9677142
chebi:129547				1-(4-fluorophenyl)-3-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C37H46F4N4O5/c1-24-20-45(25(2)23-46)35(47)32-19-31(43-36(48)42-30-14-12-29(38)13-15-30)16-17-33(32)50-26(3)7-5-6-18-49-34(24)22-44(4)21-27-8-10-28(11-9-27)37(39,40)41/h8-17,19,24-26,34,46H,5-7,18,20-23H2,1-4H3,(H2,42,43,48)/t24-,25-,26+,34+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	C37H46F4N4O5	702.780	PIPSXTOHKBCCEO-BEAGFIRGSA-N		chebi:24995		lincs	LSM-41098;	;formula	C37H46F4N4O5
chebi:20700				6-aminonaphthalene-2-sulfonic acid		Nc1ccc2cc(ccc2c1)S(O)(=O)=O	Broenner's acid	2-amino-6-naphthylsulfonic acid	InChI=1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)	C10H9NO3S	Broenner-Saeure	2-amino-6-sulfonaphthalene	223.24940	6-aminonaphthalene-2-sulfonic acid	SEMRCUIXRUXGJX-UHFFFAOYSA-N	6-aminonaphthalene-2-sulphonic acid	2-naphthylamine-6-sulfonic acid	6-naphthylamine-2-sulphonic acid	6-amino-2-naphthalenesulfonic acid		chebi:38210		cas	93-00-5;	;um-bbd_compid	c0733;	;beilstein	647859;	;formula	C10H9NO3S
chebi:64185				3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc		2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl-(1->4)-2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl-(1->4)-2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl-(1->4)-2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronic acid	3-O-Ac-alpha-D-GalANAc-(1->4)-3-O-Ac-alpha-D-GalANAc-(1->4)-3-O-Ac-alpha-D-GalANAc-(1->4)-3-O-Ac-alpha-D-GalANAc	C40H54N4O29	[4)-3-O-Ac-alpha-D-GalpANAc(1->]4	InChI=1S/C40H54N4O29/c1-9(45)41-17-23(64-14(6)50)27(30(34(56)57)67-37(17)62)69-39-19(43-11(3)47)25(66-16(8)52)29(32(72-39)36(60)61)71-40-20(44-12(4)48)24(65-15(7)51)28(31(73-40)35(58)59)70-38-18(42-10(2)46)22(63-13(5)49)21(53)26(68-38)33(54)55/h17-32,37-40,53,62H,1-8H3,(H,41,45)(H,42,46)(H,43,47)(H,44,48)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,37+,38-,39+,40+/m1/s1	KEGDTBFOBDFABM-LDOGFWHWSA-N	1054.86620	CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O[C@H]4O[C@@H]([C@H](O)[C@H](OC(C)=O)[C@H]4NC(C)=O)C(O)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)C(O)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)C(O)=O)[C@@H]1OC(C)=O)C(O)=O		chebi:63436		pmid	22095754;	;formula	C40H54N4O29
chebi:120036				2-(2-fluorophenyl)-5-(4-methoxyanilino)-4-oxazolecarbonitrile		C17H12FN3O2	InChI=1S/C17H12FN3O2/c1-22-12-8-6-11(7-9-12)20-17-15(10-19)21-16(23-17)13-4-2-3-5-14(13)18/h2-9,20H,1H3	309.295	COC1=CC=C(C=C1)NC2=C(N=C(O2)C3=CC=CC=C3F)C#N	PMVMZHXCYPLPCF-UHFFFAOYSA-N				lincs	LSM-31479;	;formula	C17H12FN3O2
chebi:84222				1-iodo-2-methylundecane		InChI=1S/C12H25I/c1-3-4-5-6-7-8-9-10-12(2)11-13/h12H,3-11H2,1-2H3	RTWBFGUVCAVDFO-UHFFFAOYSA-N	296.23140	CCCCCCCCCC(C)CI	1-iodo-2-methylundecane	C12H25I				reaxys	2232824;	;formula	C12H25I;	;pmid	25518943
chebi:125980				1-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C32H49N5O6	599.763	JVILTGOVTWEXFK-GFGAIRHFSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4CC4	InChI=1S/C32H49N5O6/c1-20-16-37(21(2)19-38)31(39)27-15-26(33-32(40)34-30-23(4)35-43-24(30)5)12-13-28(27)42-22(3)9-7-8-14-41-29(20)18-36(6)17-25-10-11-25/h12-13,15,20-22,25,29,38H,7-11,14,16-19H2,1-6H3,(H2,33,34,40)/t20-,21-,22-,29+/m1/s1		chebi:24995		lincs	LSM-37547;	;formula	C32H49N5O6
chebi:83765				N-acyl-15-methylhexadecasphinganine-1-phosphoethanolamine		N-acylisoheptadecasphinganine-1-phosphoethanolamine	N-acyl-15-methylhexadecadihydrosphingosine-1-phosphoethanolamine	isoheptadecadihydroceramide-1-phosphoethanolamine	CC(C)CCCCCCCCCCC[C@@H](O)[C@H](COP(O)(=O)OCCN)NC([*])=O	437.53100	15-methylhexadecadihydroceramide-1-phosphoethanolamine	C20H42N2O6PR		chebi:73204		formula	C20H42N2O6PR
chebi:127832				LSM-39388		KBGVHZBKJITMSF-GUNTVATQSA-N	C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C)OC	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21+,22+,23-/m0/s1	473.563		chebi:24995		lincs	LSM-39388;	;formula	C25H35N3O6
chebi:73546				grixazone A		401.39300	N-acetyl-S-(2-amino-8-formyl-3-oxo-3H-phenoxazin-1-yl)-L-cysteine	InChI=1S/C18H15N3O6S/c1-8(23)20-11(18(25)26)7-28-17-15(19)12(24)5-14-16(17)21-10-4-9(6-22)2-3-13(10)27-14/h2-6,11H,7,19H2,1H3,(H,20,23)(H,25,26)/t11-/m0/s1	[H]C(=O)c1ccc2oc3cc(=O)c(N)c(SC[C@H](NC(C)=O)C(O)=O)c3nc2c1	CBXHEDPBKOZZSI-NSHDSACASA-N	C18H15N3O6S		chebi:33855	chebi:21575		pmid	17003031	15152808	16282322;	;formula	C18H15N3O6S;	;metacyc	CPD-14874
chebi:123118				2-[(1R,3S,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5CC5	InChI=1S/C24H33N3O5/c28-13-21-23-19(10-17(31-21)11-22(29)25-12-14-5-6-14)18-9-16(7-8-20(18)32-23)27-24(30)26-15-3-1-2-4-15/h7-9,14-15,17,19,21,23,28H,1-6,10-13H2,(H,25,29)(H2,26,27,30)/t17-,19+,21+,23-/m0/s1	ZRCRXWGBTMXJDJ-GBPFJNKXSA-N	443.537	C24H33N3O5				lincs	LSM-34560;	;formula	C24H33N3O5
chebi:10366				D-cymarose		D-Cymarose	InChI=1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7-/m1/s1	C7H14O4	2,6-Dideoxy-3-O-methyl-D-ribo-hexose	Cymarose	162.18366	[H]C([H])(C=O)[C@]([H])(OC)[C@]([H])(O)[C@@]([H])(C)O	2,6-dideoxy-3-O-methyl-D-ribo-hexose	GOYBREOSJSERKM-DSYKOEDSSA-N				cas	579-04-4;	;kegg	C08234;	;knapsack	C00001114;	;formula	C7H14O4
chebi:133535				beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]2-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3(Galbeta1-4GlcNAc)2beta1-3Galbeta1-4GlcbetaCer	Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-3)2Galbeta1-4GlcbetaCer	N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(->)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	1892.919	beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	C79H135N4O47R	N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(->)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)O[C@@H]4O[C@H]([C@H]([C@H]([C@@H]4O)O)O)C)NC(=O)C)O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)O[C@@H]8[C@@H]([C@H]([C@@H](O[C@@H]8CO)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)O)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O		chebi:36643		pmid	3479028;	;formula	C79H135N4O47R
chebi:129257				3-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		InChI=1S/C28H31N3O4S/c1-18-7-10-22(11-8-18)36(34,35)31-14-13-23-26(17-32)29-25-12-9-20(16-24(25)27(23)31)19-5-4-6-21(15-19)28(33)30(2)3/h4-12,15-16,23,26-27,29,32H,13-14,17H2,1-3H3/t23-,26-,27-/m0/s1	QIBNXIMKUIWRFU-YGPDHOBYSA-N	CC1=CC=C(C=C1)S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C5=CC(=CC=C5)C(=O)N(C)C)N[C@H]3CO	C28H31N3O4S	505.631				lincs	LSM-40808;	;formula	C28H31N3O4S
chebi:107965				2-(2-fluorophenoxy)-N-[4-(2-furanylmethylsulfamoyl)phenyl]acetamide		404.414	C19H17FN2O5S	RZFRZVXOTNQLIL-UHFFFAOYSA-N	C1=CC=C(C(=C1)OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)NCC3=CC=CO3)F	InChI=1S/C19H17FN2O5S/c20-17-5-1-2-6-18(17)27-13-19(23)22-14-7-9-16(10-8-14)28(24,25)21-12-15-4-3-11-26-15/h1-11,21H,12-13H2,(H,22,23)		chebi:35358		lincs	LSM-19342;	;formula	C19H17FN2O5S
chebi:133822				(5,12,18R)-trihydroxy-(6Z,8E,10E,14Z,16E)-icosapentaenoate(1-)		C20H29O5	AOPOCGPBAIARAV-OFVAGIAISA-M	349.442	InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/p-1/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18?,19?/m1/s1	(5,12,18R)-trihydroxy-(6Z,8E,10E,14Z,16E)-icosapentaenoate	[O-]C(CCCC(/C=C\\C=C\\C=C\\C(C\\C=C/C=C/[C@@H](CC)O)O)O)=O		chebi:62937		pmid	11192938;	;formula	C20H29O5
chebi:57341				3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA(5-)		3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(carboxylatomethyl)-3-hydroxy-7-methyloct-6-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	ATTJZXQHBIJXLV-AWVQIHIZSA-I	InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t19-,24-,25-,26+,30-,32?/m1/s1	CC(C)=CCCC(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C32H47N7O20P3S	974.73700				formula	C32H47N7O20P3S
chebi:91656				4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl]phenol		CC(CCC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O	299.408	InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3	C19H25NO2	PTGXAUBQBSGPKF-UHFFFAOYSA-N				lincs	LSM-1492;	;formula	C19H25NO2
chebi:96410				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester		MNAJUJYQFCFYAB-LMMKCTJWSA-N	C21H37N5O5	InChI=1S/C21H37N5O5/c1-15(2)13-31-21(29)24(5)11-19-16(3)10-25(17(4)12-27)20(28)7-6-8-26-18(14-30-19)9-22-23-26/h9,15-17,19,27H,6-8,10-14H2,1-5H3/t16-,17-,19+/m1/s1	439.550	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OCC(C)C)[C@H](C)CO		chebi:24995		lincs	LSM-7789;	;formula	C21H37N5O5
chebi:92469				N-(2-furanylmethyl)-N-methyl-6-(1-methyl-5-indolyl)-4-quinazolinamine		C23H20N4O	CN1C=CC2=C1C=CC(=C2)C3=CC4=C(C=C3)N=CN=C4N(C)CC5=CC=CO5	InChI=1S/C23H20N4O/c1-26-10-9-18-12-16(6-8-22(18)26)17-5-7-21-20(13-17)23(25-15-24-21)27(2)14-19-4-3-11-28-19/h3-13,15H,14H2,1-2H3	RCXFLVFXWDZVMN-UHFFFAOYSA-N	368.432				lincs	LSM-2585;	;formula	C23H20N4O
chebi:110809				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		NVAZGCBIIWIDIP-FVJLSDCUSA-N	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C	510.673	C23H34N4O5S2	InChI=1S/C23H34N4O5S2/c1-6-34(29,30)25-18-7-8-20-19(11-18)23(28)26(4)13-21(31-5)16(2)12-27(17(3)15-32-20)14-22-24-9-10-33-22/h7-11,16-17,21,25H,6,12-15H2,1-5H3/t16-,17+,21-/m0/s1		chebi:24995		lincs	LSM-22253;	;formula	C23H34N4O5S2
chebi:111430				N-(5-methyl-3-isoxazolyl)-2-(4-propan-2-yloxyphenyl)-4-quinolinecarboxamide		WBZRHYRXZZAKOM-UHFFFAOYSA-N	InChI=1S/C23H21N3O3/c1-14(2)28-17-10-8-16(9-11-17)21-13-19(18-6-4-5-7-20(18)24-21)23(27)25-22-12-15(3)29-26-22/h4-14H,1-3H3,(H,25,26,27)	C23H21N3O3	CC1=CC(=NO1)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=C(C=C4)OC(C)C	387.432				lincs	LSM-22886;	;formula	C23H21N3O3
chebi:32225				Tilisolol hydrochloride		C17H25N2O3.Cl	Tilisolol hydrochloride				cas	62774-96-3;	;kegg	D01795;	;formula	C17H25N2O3.Cl
chebi:98860				[(2R,3R,6S)-3-amino-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-2-oxanyl]methanol		UZCFPAZMYSFTCU-ZOWXZIJZSA-N	C15H21N5O2	303.360	C1C[C@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=N3)CO)N	InChI=1S/C15H21N5O2/c16-12-5-4-11(22-15(12)10-21)6-8-20-9-14(18-19-20)13-3-1-2-7-17-13/h1-3,7,9,11-12,15,21H,4-6,8,10,16H2/t11-,12+,15-/m0/s1				lincs	LSM-10239;	;formula	C15H21N5O2
chebi:35922				disulfanediolate(1-)		97.13874	HO2S2	hydrogen disulfanediolate	hydroxidooxidodisulfate(S--S)(1-)	[HOS2O](-)	InChI=1S/H2O2S2/c1-3-4-2/h1-2H/p-1	OSS[O-]	HOSSO(-)	JARODAOQOSWMRF-UHFFFAOYSA-M				gmelin	2379829;	;formula	HO2S2
chebi:129794				1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(2-pyridinyl)ethanone		XSUKZVLFZXUSSS-STROYTFGSA-N	445.597	CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CC=CC=N4	C28H35N3O2	InChI=1S/C28H35N3O2/c1-21(2)8-7-9-22-11-13-23(14-12-22)28-25-19-30(16-5-6-17-31(25)26(28)20-32)27(33)18-24-10-3-4-15-29-24/h3-4,10-15,21,25-26,28,32H,5-6,8,16-20H2,1-2H3/t25-,26-,28-/m1/s1				lincs	LSM-41345;	;formula	C28H35N3O2
chebi:92363				N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl]acetamide		XIUAEGMIDSHUCY-UHFFFAOYSA-N	CC(C)N1CCC2=C(CC1)SC(=C2C3=NC4=CC=CC=C4S3)NC(=O)C	C20H23N3OS2	385.549	InChI=1S/C20H23N3OS2/c1-12(2)23-10-8-14-16(9-11-23)25-19(21-13(3)24)18(14)20-22-15-6-4-5-7-17(15)26-20/h4-7,12H,8-11H2,1-3H3,(H,21,24)				lincs	LSM-2446;	;formula	C20H23N3OS2
chebi:122962				2-[(1S,3S,4aS,9aR)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C21H28N2O6	C1CCC(CC1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)O	404.458	BVUMLAQBIXIYMI-PFSLXQJOSA-N	InChI=1S/C21H28N2O6/c24-11-18-20-16(9-14(28-18)10-19(25)26)15-8-13(6-7-17(15)29-20)23-21(27)22-12-4-2-1-3-5-12/h6-8,12,14,16,18,20,24H,1-5,9-11H2,(H,25,26)(H2,22,23,27)/t14-,16-,18-,20+/m0/s1				lincs	LSM-34405;	;formula	C21H28N2O6
chebi:59346				S-(2-boronoethyl)-L-cysteine		OTJHLDXXJHAZTN-BYPYZUCNSA-N	C5H12BNO4S	(2R)-2-amino-3-{[2-boronoethyl]thio}propanoic acid	BEC	S-[2-(dihydroxyboryl)ethyl]-L-cysteine	(2R)-2-amino-3-{[2-(dihydroxyboryl)ethyl]sulfanyl}propanoic acid	S-(2-boronoethyl)-L-cysteine	193.02900	N[C@@H](CSCCB(O)O)C(O)=O	(2R)-2-amino-3-{[2-(dihydroxyboryl)ethyl]thio}propanoic acid	(2R)-2-amino-3-{[2-boronoethyl]sulfanyl}propanoic acid	InChI=1S/C5H12BNO4S/c7-4(5(8)9)3-12-2-1-6(10)11/h4,10-11H,1-3,7H2,(H,8,9)/t4-/m0/s1		chebi:27532	chebi:83822		pmid	16141327;	;formula	C5H12BNO4S
chebi:94734				(4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid		C[C@@H]1[C@@H]2[C@@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)[C@@H](C)O	DMJNNHOOLUXYBV-HRRXFJGFSA-N	383.464	C17H25N3O5S	InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11+,12-/m1/s1		chebi:46633		lincs	LSM-5822;	;formula	C17H25N3O5S
chebi:90469				3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-2-mono(long-chain acyl)-sn-glycerol		long chain 2-acyl-3-O-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol	443.378	[C@H]1(O)[C@@H](OC[C@H]2O[C@H]([C@@H]([C@H]([C@H]2O)O)O)OC[C@@H](CO)OC(*)=O)O[C@H](CO)[C@@H]([C@@H]1O)O	C16H27O14R				pmid	20083229;	;formula	C16H27O14R
chebi:82462				Dulcin		180.20380	CCOc1ccc(NC(N)=O)cc1	GGLIEWRLXDLBBF-UHFFFAOYSA-N	C9H12N2O2	InChI=1S/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)				cas	150-69-6;	;kegg	C19415;	;formula	C9H12N2O2
chebi:7246				N-Amidino-L-glutamate		C6H11N3O4	InChI=1S/C6H11N3O4/c7-6(8)9-3(5(12)13)1-2-4(10)11/h3H,1-2H2,(H,10,11)(H,12,13)(H4,7,8,9)/t3-/m0/s1	NC(=N)N[C@@H](CCC(O)=O)C(O)=O	RHVVRMJOHATSPD-VKHMYHEASA-N	N-Amidino-L-glutamate	189.169				kegg	C03140;	;formula	C6H11N3O4
chebi:73026				2-methylbutyrylcarnitine		3-[(2-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate	2-Methylbutyroylcarnitine	IHCPDBBYTYJYIL-UHFFFAOYSA-N	InChI=1S/C12H23NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3	245.31530	CCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C	3-[(2-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate	C12H23NO4		chebi:86492		cas	31023-25-3;	;hmdb	HMDB00378;	;pmid	23315938	20591710	23712021;	;formula	C12H23NO4;	;reaxys	14843080
chebi:44124				5'-O-[(R)-hydroxy(\{(S)-hydroxy[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)ethoxy]phosphoryl\}methyl)phosphoryl]adenosine		{[5-(6-AMINO-PURIN-7-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}-PHOSPHONIC ACID MONO-[2-(4-HYDROXY-6-METHOXY-7-METHYL-3-OXO-1,3-DIHYDRO-ISOBENZOFURAN-5-YL)-ETHYL] ESTER	645.44978	5'-O-[(R)-hydroxy({(S)-hydroxy[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)ethoxy]phosphoryl}methyl)phosphoryl]adenosine	C23H29N5O13P2				pdbechem	MYD;	;formula	C23H29N5O13P2
chebi:96697				N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide		514.639	ALBVOUUIQWHTKA-SKPFHBQLSA-N	C26H34N4O5S	InChI=1S/C26H34N4O5S/c1-18(2)7-6-8-21-9-10-25-23(13-21)35-24(16-29(5)26(32)22-14-27-11-12-28-22)19(3)15-30(20(4)17-31)36(25,33)34/h9-14,18-20,24,31H,7,15-17H2,1-5H3/t19-,20-,24-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@H]1CN(C)C(=O)C3=NC=CN=C3)[C@@H](C)CO		chebi:37622		lincs	LSM-8076;	;formula	C26H34N4O5S
chebi:106035				(6R)-6-(4-bromophenyl)-3-(2-furanylmethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid methyl ester		CC1=C([C@H](NC(=O)N1CC2=CC=CO2)C3=CC=C(C=C3)Br)C(=O)OC	C18H17BrN2O4	405.243	WSQYIXJQYZACJD-MRXNPFEDSA-N	InChI=1S/C18H17BrN2O4/c1-11-15(17(22)24-2)16(12-5-7-13(19)8-6-12)20-18(23)21(11)10-14-4-3-9-25-14/h3-9,16H,10H2,1-2H3,(H,20,23)/t16-/m1/s1		chebi:78574		lincs	LSM-17396;	;formula	C18H17BrN2O4
chebi:79628				gardenin B		5-hydroxy-6,7,8-trimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one	Demethyltangeretin	InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-15(21)17(23-2)19(25-4)18(24-3)16(14)26-13/h5-9,21H,1-4H3	C19H18O7	5-Hydroxy-2-(4-methoxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one	LXEVSYZNYDZSOB-UHFFFAOYSA-N	5-Hydroxy-4',6,7,8-tetramethoxyflavone	358.34200	COc1ccc(cc1)-c1cc(=O)c2c(O)c(OC)c(OC)c(OC)c2o1		chebi:76875		kegg	C15109;	;formula	C19H18O7;	;lipid_maps_instance	LMPK12111451;	;cas	2798-20-1;	;pmid	23747095	11198823	19296377	25378691;	;knapsack	C00003883
chebi:76527				2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA(4-)		InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-4/t14?,16-,18?,20-,21-,22+,26-/m1/s1	2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1=O	C28H40N7O19P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-6-oxocyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	2-hydroxy-6-oxocyclohexane-1-carbonyl-coenzyme A(4-)	XUJOIUADEGVEIA-SOAMHPODSA-J	903.63900		chebi:57347	chebi:65102		pmid	10406950;	;formula	C28H40N7O19P3S
chebi:111553				3-cyclohexyl-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		InChI=1S/C34H43N5O5/c1-22-19-39(23(2)21-40)32(41)28-18-26(35-33(42)37-29-15-9-11-24-10-7-8-14-27(24)29)16-17-30(28)44-31(22)20-38(3)34(43)36-25-12-5-4-6-13-25/h7-11,14-18,22-23,25,31,40H,4-6,12-13,19-21H2,1-3H3,(H,36,43)(H2,35,37,42)/t22-,23+,31-/m0/s1	C34H43N5O5	QXYCJPXUIIEYFH-LWPQGVMLSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)C(=O)NC5CCCCC5)[C@H](C)CO	601.737				lincs	LSM-22967;	;formula	C34H43N5O5
chebi:57914				kievitone-7-olate		3-(2,4-dihydroxyphenyl)-5-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxochroman-7-olate	C20H19O6	CC(C)=CCc1c([O-])cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O	355.36130	kievitone anion	kievitone-7-olate anion	MERHMOCEIBOOMA-UHFFFAOYSA-M	kievitone(1-)	InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3/p-1				formula	C20H19O6
chebi:116711				N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamic acid methyl ester		C11H11N3O3S	InChI=1S/C11H11N3O3S/c1-16-8-6-4-3-5-7(8)9-13-14-10(18-9)12-11(15)17-2/h3-6H,1-2H3,(H,12,14,15)	265.290	COC1=CC=CC=C1C2=NN=C(S2)NC(=O)OC	WQGDSKJYDVQOTF-UHFFFAOYSA-N		chebi:51683		lincs	LSM-28164;	;formula	C11H11N3O3S
chebi:113957				(2S,3S)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		KSFWKEJSKQZBOG-QXFFIUSXSA-N	527.655	InChI=1S/C32H37N3O4/c1-22-18-35(23(2)21-36)32(38)29-16-26(11-10-24(3)37)17-33-31(29)39-30(22)20-34(4)19-25-12-14-28(15-13-25)27-8-6-5-7-9-27/h5-9,12-17,22-24,30,36-37H,18-21H2,1-4H3/t22-,23+,24+,30+/m0/s1	C32H37N3O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO				lincs	LSM-25389;	;formula	C32H37N3O4
chebi:27797		chebi:19501	chebi:1041		4-amino-6-chloro-1,3,5-triazin-2-ol		146.53498	InChI=1S/C3H3ClN4O/c4-1-6-2(5)8-3(9)7-1/h(H3,5,6,7,8,9)	2-Chloro-4-hydroxy-6-amino-1,3,5-triazine	C3H3ClN4O	Nc1nc(O)nc(Cl)n1	GHCVXTFBVDVFGE-UHFFFAOYSA-N	4-amino-6-chloro-1,3,5-triazin-2-ol				cas	38862-29-2;	;beilstein	510163;	;kegg	C08735;	;formula	C3H3ClN4O;	;um-bbd_compid	c0173
chebi:62033				alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal		C31H52N2O24	(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranose	beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal	alpha-Neu5Ac-(2->3)-[beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)]-beta-D-Galp	beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Galp	InChI=1S/C31H52N2O24/c1-8(38)32-15-10(40)3-31(30(49)50,56-25(15)17(42)11(41)4-34)57-26-22(47)27(48)51-14(7-37)23(26)54-28-16(33-9(2)39)24(19(44)13(6-36)52-28)55-29-21(46)20(45)18(43)12(5-35)53-29/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/t10-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21+,22+,23-,24+,25+,26+,27+,28-,29-,31-/m0/s1	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO	836.74360	PNQBCRXFHVWPHW-IBPSCODQSA-N				pmid	10377164;	;formula	C31H52N2O24
chebi:107839				N-[[4-[(3-methoxy-2-pyrazinyl)sulfamoyl]anilino]-sulfanylidenemethyl]-3-phenyl-2-propenamide		COC1=NC=CN=C1NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)C=CC3=CC=CC=C3	469.540	InChI=1S/C21H19N5O4S2/c1-30-20-19(22-13-14-23-20)26-32(28,29)17-10-8-16(9-11-17)24-21(31)25-18(27)12-7-15-5-3-2-4-6-15/h2-14H,1H3,(H,22,26)(H2,24,25,27,31)	C21H19N5O4S2	NUMZNWMRXNYYDD-UHFFFAOYSA-N				lincs	LSM-19216;	;formula	C21H19N5O4S2
chebi:62832				alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	1688.69550	sialosylneolactohexaosylceramide (NeuGc)	NeuGc-nLc6-Cer	i-active ganglioside-Gc	C70H119N4O42R	NeuGc-nLcOse6-Cer	Neu5Ac(alpha2-3)Gal(beta1-4)GlcNGc(beta1-3)Gal(beta1-4)GlcNAc(beta1-3)Gal(beta1-4)Glc(beta1-1)Cer	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	Neu5Gcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer		chebi:36545		kegg	G00494;	;pmid	6204642	3323577	2449247;	;formula	C70H119N4O42R
chebi:85646				avilamycin A		1404.23800	InChI=1S/C61H88Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-26,28-34,39-45,47-52,55-57,65-69,72H,15-20H2,1-14H3/t23-,24-,25-,26-,28-,29-,30-,31-,32+,33+,34+,39+,40-,41-,42-,43+,44-,45-,47-,48+,49-,50-,51-,52-,55+,56+,57+,58-,59?,60+,61-/m1/s1	A-23575	COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2OC(=O)C(C)C)O[C@H](C)[C@](O)([C@@H]2OCO[C@@H]42)C(C)=O)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@H]2C[C@@]3(C)OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@@H]3[C@@H](C)O2)[C@H]1O	XIRGHRXBGGPPKY-FCNCREMHSA-N	C61H88Cl2O32	(2R,3S,4R,6S)-6-{[(3aR,4R,4'R,5'S,6S,6'R,7aR)-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-({(2R,3aS,3a'R,6S,6'R,7R,7'S,7aR,7a'R)-7'-acetyl-7'-hydroxy-6'-methyl-7-[(2-methylpropanoyl)oxy]octahydro-2'H,4H-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-6-yl}oxy)-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy}-4'-hydroxy-4,6',7a-trimethyltetrahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-oxan]-5'-yl]oxy}-4-hydroxy-2-methyloxan-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate		chebi:36054	chebi:23697	chebi:71989		cas	69787-79-7;	;metacyc	CPD-13154;	;pmid	15578738	15640214	11410376	71674	23138151	23788550	15519487	16537546;	;formula	C61H88Cl2O32;	;reaxys	6473612
chebi:75913				2-O-arachidonylglycerol		Noladin Ether	CUJUUWXZAQHCNC-DOFZRALJSA-N	2-O-(5Z,8Z,11Z,14Z)-eicosatetraenylglycerol	2-arachidonylglycerol	C23H40O3	2-(5Z,8Z,11Z,14Z-eicosatetraenyl)-sn-glycerol	(5Z,8Z,11Z,14Z)-icosatetraenyl-2-glyceryl ether	2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-yloxy]propane-1,3-diol	InChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23(21-24)22-25/h6-7,9-10,12-13,15-16,23-25H,2-5,8,11,14,17-22H2,1H3/b7-6-,10-9-,13-12-,16-15-	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCOC(CO)CO	364.56190	5Z,8Z,11Z,14Z-eicosatetraen-2-glyceryl ether	2-AG ether		chebi:76581	chebi:75883		wikipedia	2-Arachidonyl_glyceryl_ether;	;hmdb	HMDB13657;	;formula	C23H40O3;	;lipid_maps_instance	LMGL01010029;	;cas	222723-55-9;	;pmid	22728691	23386378	22309979;	;reaxys	8798140
chebi:122326				1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-3-propylurea		CCCNC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CC(=O)N2CCN(CC2)C	C17H32N4O4	InChI=1S/C17H32N4O4/c1-3-6-18-17(24)19-14-5-4-13(25-15(14)12-22)11-16(23)21-9-7-20(2)8-10-21/h13-15,22H,3-12H2,1-2H3,(H2,18,19,24)/t13-,14-,15-/m0/s1	XCSADXMQLTVTGS-KKUMJFAQSA-N	356.461				lincs	LSM-33769;	;formula	C17H32N4O4
chebi:105012				4-[[[1-oxo-2-[(2-oxo-3-phenyl-1-benzopyran-7-yl)oxy]ethyl]amino]methyl]-1-cyclohexanecarboxylic acid		435.470	XYKMEDUGXHOUKH-UHFFFAOYSA-N	C25H25NO6	InChI=1S/C25H25NO6/c27-23(26-14-16-6-8-18(9-7-16)24(28)29)15-31-20-11-10-19-12-21(17-4-2-1-3-5-17)25(30)32-22(19)13-20/h1-5,10-13,16,18H,6-9,14-15H2,(H,26,27)(H,28,29)	C1CC(CCC1CNC(=O)COC2=CC3=C(C=C2)C=C(C(=O)O3)C4=CC=CC=C4)C(=O)O				lincs	LSM-16375;	;formula	C25H25NO6
chebi:52399				2-aryloxyketone		alpha-aryloxyketone	2-aryloxyketones		chebi:52398		
chebi:87638				3-amino-7-(dimethylamino)phenothiazin-5-ium		256.34600	azure A cation	3-amino-7-(dimethylamino)phenothiazin-5-ium	InChI=1S/C14H14N3S/c1-17(2)10-4-6-12-14(8-10)18-13-7-9(15)3-5-11(13)16-12/h3-8H,15H2,1-2H3/q+1	azure A(1+)	FXONXBFTEMLSRZ-UHFFFAOYSA-N	C14H14N3S	CN(C)c1ccc2nc3ccc(N)cc3[s+]c2c1				reaxys	3910072;	;formula	C14H14N3S
chebi:30734				nicotine N(1')-oxide		Nicotine 1-N-oxide	InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3	RWFBQHICRCUQJJ-UHFFFAOYSA-N	C10H14N2O	1-methyl-2-(3-pyridyl)pyrrolidine 1-oxide	C[N+]1([O-])CCCC1c1cccnc1	1-methyl-2-(3-pyridyl)-2,3,4,5-tetrahydropyrrol-1-olate	Nicotine-1'-N-oxide	178.23104	3-(1-methyl-1-oxidopyrrolidin-2-yl)pyridine				cas	63551-14-4;	;formula	C10H14N2O
chebi:93432				11-[2-[4-[4-(diethylamino)butyl]-1-piperidinyl]-1-oxoethyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one		CCN(CC)CCCCC1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4	BCUGCHZRMKTPMU-UHFFFAOYSA-N	C27H37N5O2	463.616	InChI=1S/C27H37N5O2/c1-3-30(4-2)17-8-7-10-21-14-18-31(19-15-21)20-25(33)32-24-13-6-5-11-22(24)27(34)29-23-12-9-16-28-26(23)32/h5-6,9,11-13,16,21H,3-4,7-8,10,14-15,17-20H2,1-2H3,(H,29,34)				lincs	LSM-3833;	;formula	C27H37N5O2
chebi:133457				(3E)-3-nonen-2-one		HDKLIZDXVUCLHQ-BQYQJAHWSA-N	CCCCC/C=C/C(C)=O	InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h7-8H,3-6H2,1-2H3/b8-7+	C9H16O	140.223				formula	C9H16O
chebi:57925				glutathionate(1-)		glutathionate ion	glutathionate anion	306.31600	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1	glutathionate	glutathione	[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC([O-])=O)C([O-])=O	RWSXRVCMGQZWBV-WDSKDSINSA-M	C10H16N3O6S				pmid	4745654	4200890;	;formula	C10H16N3O6S
chebi:49258				(2R,3R)-2,3-dihydroxy-3-methylpentanoate		(2R,3R)-2,3-dihydroxy-3-methylvalerate	(R)-2,3-Dihydroxy-3-methylvalerate	PDGXJDXVGMHUIR-UJURSFKZSA-M	CC[C@@](C)(O)[C@@H](O)C([O-])=O	C6H11O4	(R)-2,3-Dihydroxy-3-methylpentanoate	(2R,3R)-2,3-Dihydroxy-3-methylpentanoate	(2R,3R)-2,3-dihydroxy-3-methylpentanoate	147.14914	InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,6+/m0/s1	4,5-dideoxy-3-C-methyl-D-erythro-pentonate		chebi:36059		kegg	C06007;	;formula	C6H11O4
chebi:81333				2''-o-p-Coumaroylaloesin		CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\\C=C\\c3ccc(O)cc3)c2o1	QACRJXSXSVUOFZ-HINKZNOMSA-N	540.51530	C28H28O11	InChI=1S/C28H28O11/c1-13-9-18(32)23(26-22(13)19(33)11-17(37-26)10-14(2)30)27-28(25(36)24(35)20(12-29)38-27)39-21(34)8-5-15-3-6-16(31)7-4-15/h3-9,11,20,24-25,27-29,31-32,35-36H,10,12H2,1-2H3/b8-5+/t20-,24-,25+,27+,28-/m1/s1		chebi:36087		kegg	C17781;	;formula	C28H28O11
chebi:123699				N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	OSDYIDHMEFCWIS-BUEREQSYSA-N	C29H39N3O4	InChI=1S/C29H39N3O4/c1-20-16-32(21(2)19-33)29(35)15-24-14-25(30-28(34)13-22-7-5-4-6-8-22)11-12-26(24)36-27(20)18-31(3)17-23-9-10-23/h4-8,11-12,14,20-21,23,27,33H,9-10,13,15-19H2,1-3H3,(H,30,34)/t20-,21+,27+/m1/s1	493.639		chebi:22160		lincs	LSM-35141;	;formula	C29H39N3O4
chebi:72776				kunzeaol		CC(C)[C@H]1CC\\C(C)=C\\CC\\C(C)=C\\[C@@H]1O	6beta-hydroxygermacra-1(10),4-diene	kunzeaol	C15H26O	222.36630	(1R,2E,6E,10R)-10-isopropyl-3,7-dimethylcyclodeca-2,6-dien-1-ol	PXMCURAOQSNMOZ-MDKMTUDGSA-N	InChI=1S/C15H26O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14-16H,5,7-9H2,1-4H3/b12-6+,13-10+/t14-,15+/m1/s1		chebi:35681		metacyc	CPD-15241;	;pmid	22938155	19496533	17002446;	;formula	C15H26O;	;reaxys	23130283
chebi:57966				beta-alanine zwitterion		InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)	C3H7NO2	[NH3+]CCC([O-])=O	89.09320	3-ammoniopropanoate	UCMIRNVEIXFBKS-UHFFFAOYSA-N	3-azaniumylpropanoate	beta-alanine				gmelin	454332;	;formula	C3H7NO2
chebi:85419				7-demethylmitomycin A		335.31200	CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(O)=C(C)C1=O	InChI=1S/C15H17N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23-2)13-7(17-13)3-18(9)15/h6-7,13,17,20H,3-4H2,1-2H3,(H2,16,22)/t6-,7+,13+,15-/m1/s1	WXARXUKKMUUSGN-WUDYKRTCSA-N	[(1aS,8S,8aR,8bS)-6-hydroxy-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate	C15H17N3O6		chebi:25357		metacyc	CPD-17520;	;pmid	17461583	23654296	21538548;	;formula	C15H17N3O6;	;reaxys	5773713
chebi:15640		chebi:18607	chebi:12127	chebi:2057		5-formyltetrahydrofolic acid		473.43930	5-Formyltetrahydrofolate	[H]C(=O)N1C(CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12	N-[4-({[2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid	C20H23N7O7	Leucovorin	N5-Formyl-5,6,7,8-tetrahydrofolic acid	folinate	(5-formyl-5,6,7,8-tetrahydropteroyl)glutamate	L(-)-5-Formyl-5,6,7,8-tetrahydrofolic acid	Leucovorinum	5-formyltetrahydrofolic acid	VVIAGPKUTFNRDU-ABLWVSNPSA-N	Folinic acid	Acide folinique	InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1	5-Formyl-5,6,7,8-tetrahydropteroyl-L-glutamic acid	10-Formyl-7,8-dihydrofolic acid	N5-Formyltetrahydrofolic acid	N-(5-formyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid	5-Formyl-5,6,7,8-tetrahydrofolic acid		chebi:24099		wikipedia	Folinic_acid;	;lincs	LSM-5146;	;kegg	C03479	D07986;	;formula	C20H23N7O7;	;cas	58-05-9;	;drugbank	DB03256;	;reaxys	101688
chebi:10965				(R)-2,3,4,5-tetrahydrodipicolinate(2-)		(R)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate	InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2/t4-/m1/s1	CXMBCXQHOXUCEO-SCSAIBSYSA-L	[O-]C(=O)[C@H]1CCCC(=N1)C([O-])=O	C7H7NO4	(R)-2,3,4,5-tetrahydrodipicolinate	169.13482	(2R)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate		chebi:11408		formula	C7H7NO4
chebi:121379				3-(5,7-diphenyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-propanol		InChI=1S/C20H20N4O/c25-13-7-12-19-22-20-21-17(15-8-3-1-4-9-15)14-18(24(20)23-19)16-10-5-2-6-11-16/h1-6,8-11,14,18,25H,7,12-13H2,(H,21,22,23)	XATKXXCDPPBZLW-UHFFFAOYSA-N	C1=CC=C(C=C1)C2C=C(N=C3N2NC(=N3)CCCO)C4=CC=CC=C4	332.400	C20H20N4O				lincs	LSM-32822;	;formula	C20H20N4O
chebi:101906				N-[2-[(2R,5S,6R)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-1,3-benzodioxole-5-carboxamide		C22H25ClN2O7S	496.963	WVRHSCPXBJSNMQ-MMOPVJDHSA-N	InChI=1S/C22H25ClN2O7S/c23-15-2-5-17(6-3-15)33(28,29)25-18-7-4-16(32-21(18)12-26)9-10-24-22(27)14-1-8-19-20(11-14)31-13-30-19/h1-3,5-6,8,11,16,18,21,25-26H,4,7,9-10,12-13H2,(H,24,27)/t16-,18+,21+/m1/s1	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)C2=CC3=C(C=C2)OCO3)CO)NS(=O)(=O)C4=CC=C(C=C4)Cl				lincs	LSM-13267;	;formula	C22H25ClN2O7S
chebi:59873				pandangolide 1		C12H20O5	(4R,6S,12S)-4,6-dihydroxy-12-methyloxacyclododecane-2,5-dione	C[C@H]1CCCCC[C@H](O)C(=O)[C@H](O)CC(=O)O1	244.28420	InChI=1S/C12H20O5/c1-8-5-3-2-4-6-9(13)12(16)10(14)7-11(15)17-8/h8-10,13-14H,2-7H2,1H3/t8-,9-,10+/m0/s1	LSLSZASQWJAEHT-LPEHRKFASA-N				beilstein	11338428;	;pmid	16180812;	;formula	C12H20O5
chebi:92181				6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyl-2-oxanyl]-3-methyl-2-oxolanyl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid		BBMULGJBVDDDNI-OWKLGTHSSA-N	InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1	C34H54O8	590.789	CC[C@H]([C@@H]1[C@H](C[C@@](O1)(CC)[C@H]2CC[C@@]([C@@H](O2)C)(CC)O)C)C(=O)[C@@H](C)[C@H]([C@H](C)CCC3=C(C(=C(C=C3)C)O)C(=O)O)O				lincs	LSM-2214;	;formula	C34H54O8
chebi:84531				2-methoxy-3-methyl-6-all-trans-nonaprenylhydroquinone		COc1cc(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O	GLNRSJSLTUCXTP-IQSNHBBHSA-N	6-methoxy-3-methyl-2-nonaprenyl-1,4-benzoquinol	6-methoxy-3-methyl-2-all-trans-nonaprenylhydroquinone	767.21640	2-methoxy-3-methyl-6-all-trans-nonaprenyl-1,4-benzoquinol	5-methoxy-2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzene-1,4-diol	InChI=1S/C53H82O3/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-50-49(11)51(54)39-52(56-12)53(50)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+	6-methoxy-3-methyl-2-all-trans-nonaprenyl-1,4-benzoquinol	C53H82O3	2-nonaprenyl-3-methyl-6-methoxy-1,4-benzoquinol		chebi:84167		metacyc	CPD-9872;	;formula	C53H82O3
chebi:75120				1-(10Z)-heptadecenoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)		1-(10Z)-heptadecenoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)	1-(10Z)-heptadecenoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-3-sn-phosphatidyl-1D-myo-inositol(1-)	InChI=1S/C46H79O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,21,23,27,29,38,41-46,49-53H,3-10,12,15,18,20,22,24-26,28,30-37H2,1-2H3,(H,54,55)/p-1/b13-11-,16-14-,19-17-,23-21-,29-27-/t38-,41-,42-,43+,44-,45-,46-/m1/s1	CCCCCC\\C=C/CCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	870.07750	1-(10Z)-heptadecenoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)	PI 17:1(omega-7)/20:4(omega-6)(1-)	IEWNXKRQDCYTNY-YUPZWECBSA-M	(2R)-3-[(10Z)-heptadec-10-enoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	C46H78O13P	1-(10Z-heptadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1D-myo-inositol)	1-(10Z)-heptadecenoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-3-sn-phosphatidyl-1D-myo-inositol(1-)		chebi:75243		formula	C46H78O13P
chebi:52422				3-hydroxyhexacosanoic acid		3-OH 26:0	3-OH C26:0	InChI=1S/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)24-26(28)29/h25,27H,2-24H2,1H3,(H,28,29)	beta-hydroxyhexacosanoic acid	SEVRYJMBCDYSHN-UHFFFAOYSA-N	beta-hydroxycerotic acid	3-hydroxycerotic acid	412.68930	3-hydroxyhexacosanoic acid	CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)=O	C26H52O3		chebi:59845	chebi:35969		beilstein	3971502;	;pmid	14766898;	;formula	C26H52O3
chebi:109497				2-amino-7-cyclohexyl-6,8-dioxo-4,5,5a,8a-tetrahydrothieno[2,3-e]isoindole-3-carboxylic acid ethyl ester		InChI=1S/C19H24N2O4S/c1-2-25-19(24)14-11-8-9-12-13(15(11)26-16(14)20)18(23)21(17(12)22)10-6-4-3-5-7-10/h10,12-13H,2-9,20H2,1H3	376.472	IQOIFVALVZGMDY-UHFFFAOYSA-N	C19H24N2O4S	CCOC(=O)C1=C(SC2=C1CCC3C2C(=O)N(C3=O)C4CCCCC4)N				lincs	LSM-20895;	;formula	C19H24N2O4S
chebi:117419				2-[(1R,3R,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		C28H35N3O6	InChI=1S/C28H35N3O6/c1-35-23-9-5-2-6-17(23)15-29-26(33)14-20-13-22-21-12-19(31-28(34)30-18-7-3-4-8-18)10-11-24(21)37-27(22)25(16-32)36-20/h2,5-6,9-12,18,20,22,25,27,32H,3-4,7-8,13-16H2,1H3,(H,29,33)(H2,30,31,34)/t20-,22-,25-,27+/m1/s1	COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5	DFSRPXMSRAMRJF-GKYRZQBGSA-N	509.595				lincs	LSM-28868;	;formula	C28H35N3O6
chebi:92705				N-[[1-(2,6-difluorophenyl)sulfonyl-3-azetidinyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide		C1COC2=C(O1)C=CC(=C2)S(=O)(=O)NCC3CN(C3)S(=O)(=O)C4=C(C=CC=C4F)F	460.475	C18H18F2N2O6S2	InChI=1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)30(25,26)22-10-12(11-22)9-21-29(23,24)13-4-5-16-17(8-13)28-7-6-27-16/h1-5,8,12,21H,6-7,9-11H2	DPFIYYDYFQJIPD-UHFFFAOYSA-N		chebi:35358		lincs	LSM-2888;	;formula	C18H18F2N2O6S2
chebi:60493				adenosylcobalamin 5'-phosphate(2-)		adenosylcob(III)alamin 5'-phosphate	[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C[C@H]7O[C@H]([C@H](O)[C@@H]7O)n7cnc8c(N)ncnc78)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O	ZKESCEDFYCGFMC-OUCXYWSSSA-J	1657.54580	InChI=1S/C62H91N13O17P2.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,83H,12-19,22,24-27H2,1-11H3,(H17,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1	C72H99CoN18O20P2				formula	C72H99CoN18O20P2
chebi:17474		chebi:4871	chebi:23972	chebi:14221		estrone 3-sulfate		estrone sulfate	Estrone 3-sulfate	C18H22O5S	InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1	estrone hydrogen sulfate	17-oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate	[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(OS(O)(=O)=O)ccc21	350.42900	3-hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphate	estrone sulphate	JKKFKPJIXZFSSB-CBZIJGRNSA-N		chebi:16158	chebi:19168		beilstein	2399598;	;lincs	LSM-3126;	;kegg	C02538;	;hmdb	HMDB01425;	;formula	C18H22O5S;	;cas	481-97-0;	;pmid	15356081	23717534;	;reaxys	2399598
chebi:109500				2-[oxo-[2-[oxo-(2-phenylethylamino)methyl]anilino]methyl]-1-cyclohexanecarboxylic acid		InChI=1S/C23H26N2O4/c26-21(24-15-14-16-8-2-1-3-9-16)19-12-6-7-13-20(19)25-22(27)17-10-4-5-11-18(17)23(28)29/h1-3,6-9,12-13,17-18H,4-5,10-11,14-15H2,(H,24,26)(H,25,27)(H,28,29)	394.464	C1CCC(C(C1)C(=O)NC2=CC=CC=C2C(=O)NCCC3=CC=CC=C3)C(=O)O	C23H26N2O4	AALCHAKPJXCSQC-UHFFFAOYSA-N		chebi:48470		lincs	LSM-20898;	;formula	C23H26N2O4
chebi:101625				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		WXIRIDSMDJYJEU-PWGWJTMSSA-N	C29H35N3O7	C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	537.605	InChI=1S/C29H35N3O7/c33-16-26-28-22(14-20(38-26)15-27(34)30-8-11-32-9-2-1-3-10-32)21-13-19(5-7-23(21)39-28)31-29(35)18-4-6-24-25(12-18)37-17-36-24/h4-7,12-13,20,22,26,28,33H,1-3,8-11,14-17H2,(H,30,34)(H,31,35)/t20-,22-,26+,28+/m0/s1				lincs	LSM-12988;	;formula	C29H35N3O7
chebi:59457				1-(5-phosphonato-beta-D-ribosyl)-5'-AMP(4-)		1-(5-O-phosphonato-beta-D-ribofuranosyl)adenosine 5'-phosphate	1-(5-phosphonato-beta-D-ribosyl)-5'-AMP tetraanion	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1ncn([C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)c2=N	InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1	C15H19N5O14P2	555.28400	1-(5-phospho-beta-D-ribosyl)-5'-AMP	RTQMRTSPTLIIHM-KEOHHSTQSA-J	1-(5-phosphonato-beta-D-ribofuranosyl)-5'-adenylate				formula	C15H19N5O14P2
chebi:30779				succinate(1-)		3-carboxypropanoate	hydrogen succinate	InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-1	Butanedioic acid, conjugate base	OC(=O)CCC([O-])=O	C4H5O4	117.08010	KDYFGRWQOYBRFD-UHFFFAOYSA-M	HOOC-CH2-CH2-COO(-)		chebi:26806	chebi:35695		beilstein	3904279;	;gmelin	325292;	;reaxys	3904279;	;formula	C4H5O4
chebi:128134				3-(2,5-difluorophenyl)-1-[[(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)C(=O)NC3=C(C=CC(=C3)F)F)[C@@H](C)CO	C27H33F2N5O4	NXNNTLLENCNWNJ-NXMSCROESA-N	529.580	InChI=1S/C27H33F2N5O4/c1-17-14-34(18(2)16-35)26(36)21-11-19(7-6-10-32(3)4)13-30-25(21)38-24(17)15-33(5)27(37)31-23-12-20(28)8-9-22(23)29/h8-9,11-13,17-18,24,35H,10,14-16H2,1-5H3,(H,31,37)/t17-,18+,24-/m1/s1				lincs	LSM-39689;	;formula	C27H33F2N5O4
chebi:78542				beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(2-)		N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphing-4-enine	C61H101N4O34R	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphingosine	N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-N-acylsphing-4-enine	N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide		chebi:88077		formula	C61H101N4O34R
chebi:80681				Peptide 2-[3-carboxy-3-(dimethylammonio)propyl]-L-histidine		EF-2 2-[3-carboxy-3-(dimethylammonio)propyl]-L-histidine	Elongation factor 2 2-[3-carboxy-3-(dimethylammonio)propyl]-L-histidine	CN(C)[C@@H](CCc1nc(C[C@H](NC([*])=O)C(=O)N[*])c[nH]1)C(O)=O	309.32110	2-[3-Carboxy-3-(dimethylammonio)propyl]-L-histidine	C13H19N5O4				kegg	C16720;	;formula	C13H19N5O4
chebi:50932				(E)-chlorprothixene		315.86000	C18H18ClNS	CN(C)CC\\C=C1/c2ccccc2Sc2ccc(Cl)cc12	WSPOMRSOLSGNFJ-VGOFMYFVSA-N	(3E)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine	InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7+				beilstein	265722;	;drugbank	DB01239;	;formula	C18H18ClNS
chebi:92447				3-[1-[[1-(4-methoxyphenyl)cyclopropyl]-oxomethyl]-4-piperidinyl]-5-phenyl-1,3,4-oxadiazol-2-one		C24H25N3O4	OACFYNAMKUYTKD-UHFFFAOYSA-N	InChI=1S/C24H25N3O4/c1-30-20-9-7-18(8-10-20)24(13-14-24)22(28)26-15-11-19(12-16-26)27-23(29)31-21(25-27)17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3	419.474	COC1=CC=C(C=C1)C2(CC2)C(=O)N3CCC(CC3)N4C(=O)OC(=N4)C5=CC=CC=C5		chebi:22160		lincs	LSM-2554;	;formula	C24H25N3O4
chebi:85693				diacylglycerol 34:2		[*]OCC(CO[*])O[*]	592.9328	C37H68O5	DG(34:2)	diacylglycerol (34:2)		chebi:18035		formula	C37H68O5
chebi:128917				N-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide		InChI=1S/C32H42N4O4/c1-21-16-36(22(2)20-37)32(39)15-24-13-26(11-12-29(24)40-30(21)19-34(3)17-23-9-10-23)33-31(38)14-25-18-35(4)28-8-6-5-7-27(25)28/h5-8,11-13,18,21-23,30,37H,9-10,14-17,19-20H2,1-4H3,(H,33,38)/t21-,22-,30+/m0/s1	XTMZZNGHRLVNPC-MWXNICTNSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)CC5CC5)[C@@H](C)CO	C32H42N4O4	546.701				lincs	LSM-40469;	;formula	C32H42N4O4
chebi:129176				cyclobutyl-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-1-yl]methanone		C20H25F3N2O2	382.421	InChI=1S/C20H25F3N2O2/c21-20(22,23)9-10-24-12-19(13-24)17(14-5-2-1-3-6-14)16(11-26)25(19)18(27)15-7-4-8-15/h1-3,5-6,15-17,26H,4,7-13H2/t16-,17+/m0/s1	C1CC(C1)C(=O)N2[C@H]([C@H](C23CN(C3)CCC(F)(F)F)C4=CC=CC=C4)CO	MUVVKOMLIFNIHE-DLBZAZTESA-N				lincs	LSM-40727;	;formula	C20H25F3N2O2
chebi:48692				[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]methanol		InChI=1S/C15H24O/c1-11-4-9-14(15(11,2)3)13-7-5-12(10-16)6-8-13/h4,7,12,14,16H,5-6,8-10H2,1-3H3	[4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]methanol	C15H24O	220.35046	[4-(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-methanol	CC1=CCC(C2=CCC(CO)CC2)C1(C)C	XQIOPWXEFQXMSF-UHFFFAOYSA-N		chebi:15734	chebi:48836		patent	EP1849759;	;formula	C15H24O
chebi:20794		chebi:43882		7-methylguanosine		G	7-methylguanosine	m7g	C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	N(7)-methylguanosine	2-amino-9-(beta-D-ribofuranosyl)-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium	OGHAROSJZRTIOK-KQYNXXCUSA-O	C11H16N5O5	InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1	298.27544	2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium		chebi:25307		wikipedia	7-Methylguanosine;	;beilstein	3631436;	;pdbechem	MG7;	;hmdb	HMDB01107;	;formula	C11H16N5O5;	;cas	20244-86-4;	;drugbank	DB03493;	;reaxys	3631436;	;metacyc	CPD0-1041;	;pmid	22770225
chebi:81001				Glucobarbarin		OC[C@H]1O[C@@H](SC(CC(O)c2ccccc2)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O	439.45800	InChI=1S/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)/t9?,10-,12-,13+,14-,15+/m1/s1	2(R)-Hydroxy-2-phenylethyl glucosinolate	GAPDDBFHNYHZIS-LNUNAXHXSA-N	C15H21NO10S2		chebi:24279		kegg	C17274;	;formula	C15H21NO10S2
chebi:76447				(2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1	C45H70N7O17P3S	(2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E,6Z,9Z,12Z,15Z,18Z)-tetracosa-2,6,9,12,15,18-hexaenoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	1106.06000	UYOKHWFEUAJFMG-UIYHDVLFSA-N		chebi:61910	chebi:51006		formula	C45H70N7O17P3S
chebi:133249				saturated fatty aldehyde		a saturated fatty aldehyde	CHOR	*C([H])=O	29.018		chebi:35746		formula	CHOR
chebi:43832				alpha-L-glucopyranuronic acid		InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6-/m1/s1	194.13940	alpha-L-glucopyranuronic acid	C6H10O7	AEMOLEFTQBMNLQ-ORELYVPDSA-N	O[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O		chebi:79049		pdbechem	LGU;	;formula	C6H10O7
chebi:119113				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]ethyl]-3-oxanyl]propanamide		417.423	InChI=1S/C19H26F3N3O4/c1-2-17(27)25-15-8-7-14(29-16(15)11-26)9-10-23-18(28)24-13-5-3-12(4-6-13)19(20,21)22/h3-6,14-16,26H,2,7-11H2,1H3,(H,25,27)(H2,23,24,28)/t14-,15+,16-/m0/s1	IVJDFQRYYIVNGV-XHSDSOJGSA-N	C19H26F3N3O4	CCC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CCNC(=O)NC2=CC=C(C=C2)C(F)(F)F				lincs	LSM-30562;	;formula	C19H26F3N3O4
chebi:77858				4-hydroxycoumarin(1-)		VXIXUWQIVKSKSA-UHFFFAOYSA-M	[O-]c1cc(=O)oc2ccccc12	C9H5O3	2-oxo-2H-chromen-4-olate	4-oxidocoumarin(1-)	InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H/p-1	4-hydroxycoumarin	161.13470				reaxys	4418505;	;formula	C9H5O3;	;metacyc	CPD-12111
chebi:110645				N-[(4S,7S,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		BLKNSIVDUMMEFS-ZYLNGJIFSA-N	InChI=1S/C27H43N3O5/c1-19-14-30(15-21-9-7-6-8-10-21)20(2)17-35-24-12-11-22(28-26(31)18-33-4)13-23(24)27(32)29(3)16-25(19)34-5/h11-13,19-21,25H,6-10,14-18H2,1-5H3,(H,28,31)/t19-,20-,25+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3	C27H43N3O5	489.648		chebi:24995		lincs	LSM-22090;	;formula	C27H43N3O5
chebi:92080				5-(2-fluoroanilino)-8-quinolinol		InChI=1S/C15H11FN2O/c16-11-5-1-2-6-13(11)18-12-7-8-14(19)15-10(12)4-3-9-17-15/h1-9,18-19H	C15H11FN2O	C1=CC=C(C(=C1)NC2=C3C=CC=NC3=C(C=C2)O)F	BZAFKZSUKIHVCI-UHFFFAOYSA-N	254.260				lincs	LSM-2076;	;formula	C15H11FN2O
chebi:51472				vinyllithium		33.98622	InChI=1S/C2H3.Li/c1-2;/h1H,2H2;	PGOLTJPQCISRTO-UHFFFAOYSA-N	ethenyllithium	[Li]C=C	C2H3Li				cas	917-57-7;	;beilstein	3587231;	;gmelin	723;	;formula	C2H3Li
chebi:78201				monoacylglycero-3-phosphoethanolamine zwitterion		monoacylglycero-3-phosphoethanolamine	[NH3+]CCOP([O-])(=O)OCC(CO[*])O[*]	C5H12NO6PR2		chebi:72823		formula	C5H12NO6PR2
chebi:63724				pemetrexed(2-)		C20H19N5O6	InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/p-2/t13-/m0/s1	Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c[nH]c2[nH]1	WBXPDJSOTKVWSJ-ZDUSSCGKSA-L	pemetrexed dianion	(2S)-2-({4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}amino)pentanedioate	425.39480	N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamate		chebi:59874	chebi:28965		formula	C20H19N5O6
chebi:62016				glucosyl-(heptosyl)2-(KDO)2-lipid A		[C@H]1(OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O[C@@H]1CO[C@@]3(C[C@@H](O[C@]4(C(O)=O)C[C@@H](O)[C@H]([C@](O4)([C@H](O)CO)[H])O)[C@@H](O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)[C@H](CO)O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)[C@](O3)([C@@H](CO)O)[H])C(O)=O	UMRPQNDYTAXFNB-AVRUCYGASA-N	alpha-D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A	InChI=1S/C130H236N2O56P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)173-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)178-119-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)172-97(147)67-61-55-49-43-36-30-24-18-12-6)122(170-80-93-105(153)118(177-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(175-93)188-190(167,168)169)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)176-94(117(119)187-189(164,165)166)81-171-129(127(160)161)74-91(184-130(128(162)163)73-86(140)103(151)114(185-130)89(143)77-135)116(115(186-129)90(144)78-136)181-125-110(158)121(109(157)112(179-125)87(141)75-133)183-126-111(159)120(108(156)113(180-126)88(142)76-134)182-124-107(155)106(154)104(152)92(79-137)174-124/h82-94,101-126,133-144,151-159H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,160,161)(H,162,163)(H2,164,165,166)(H2,167,168,169)/t82-,83-,84-,85-,86-,87+,88+,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109-,110+,111+,112-,113-,114-,115-,116-,117-,118-,119-,120+,121+,122-,123-,124-,125-,126-,129-,130-/m1/s1	2785.197	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[alpha-D-glucopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose	C130H236N2O56P2		chebi:25051	chebi:87659	chebi:87691		formula	C130H236N2O56P2
chebi:114171				4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C30H35N3O6/c1-19-15-33(20(2)18-34)29(35)26-13-24(23-6-5-7-25(12-23)38-4)14-31-28(26)39-27(19)17-32(3)16-21-8-10-22(11-9-21)30(36)37/h5-14,19-20,27,34H,15-18H2,1-4H3,(H,36,37)/t19-,20+,27-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	533.617	OEKKMSVCCRMVHL-IOKPGSKQSA-N	C30H35N3O6				lincs	LSM-25602;	;formula	C30H35N3O6
chebi:4304				Sitafloxacin		InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1	N[C@@H]1CN(CC11CC1)c1c(F)cc2c(c1Cl)n(cc(C(O)=O)c2=O)[C@@H]1C[C@@H]1F	PNUZDKCDAWUEGK-CYZMBNFOSA-N	C19H18ClF2N3O3	Sitafloxacin	DU-6859	409.81400				cas	127254-12-0;	;kegg	C11248;	;formula	C19H18ClF2N3O3
chebi:17170		chebi:42136	chebi:23805	chebi:14170	chebi:4618		dimethylamine		DMA	ROSDSFDQCJNGOL-UHFFFAOYSA-N	InChI=1S/C2H7N/c1-3-2/h3H,1-2H3	C2H7N	Dimethylamine	Me2NH	DIMETHYLAMINE	N,N-Dimethylamine	45.08372	[H]N(C)C	N,N-dimethylamine	HNMe2	N-methylmethanamine		chebi:50981		wikipedia	Dimethylamine;	;beilstein	605257;	;pdbechem	DMN;	;kegg	C00543;	;hmdb	HMDB00087;	;formula	C2H7N;	;gmelin	849;	;cas	124-40-3;	;reaxys	605257;	;pmid	18282650	22074457	17190852;	;metacyc	DIMETHYLAMINE
chebi:111179				3-amino-2-(4-chlorophenyl)-2-hydroxy-1-propanesulfonic acid		265.715	InChI=1S/C9H12ClNO4S/c10-8-3-1-7(2-4-8)9(12,5-11)6-16(13,14)15/h1-4,12H,5-6,11H2,(H,13,14,15)	C9H12ClNO4S	WBSMZVIMANOCNX-UHFFFAOYSA-N	C1=CC(=CC=C1C(CN)(CS(=O)(=O)O)O)Cl				lincs	LSM-22635;	;formula	C9H12ClNO4S
chebi:16857		chebi:6308	chebi:45983	chebi:42083	chebi:45843	chebi:21403	chebi:13175		L-threonine		(2S,3R)-2-amino-3-hydroxybutanoic acid	C4H9NO3	InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1	Thr	L-threonine	119.11920	(2S)-threonine	L-(-)-Threonine	L-alpha-amino-beta-hydroxybutyric acid	2-Amino-3-hydroxybutyric acid	T	L-Threonine	C[C@@H](O)[C@H](N)C(O)=O	L-Threonin	THREONINE	L-2-Amino-3-hydroxybutyric acid	AYFVYJQAPQTCCC-GBXIJSLDSA-N	(2S,3R)-(-)-Threonine		chebi:22658	chebi:83813	chebi:15705	chebi:26986		wikipedia	Threonine;	;um-bbd_compid	c0413;	;pdbechem	THR;	;ecmdb	ECMDB00167;	;formula	C4H9NO3;	;beilstein	1721646;	;ymdb	YMDB00214;	;reaxys	1721646;	;cas	72-19-5;	;kegg	D00041	C00188;	;hmdb	HMDB00167;	;knapsack	C00001394;	;gmelin	82510;	;drugbank	DB00156;	;pmid	16659349	22289691	17379183	12523390	22342587	24671569	22513921	22770225	11964235
chebi:129626				1-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		InChI=1S/C33H56N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h15-16,18,23-27,31,38H,7-14,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25+,26+,31+/m1/s1	LVWPDIFFHCBIRV-OLHJXYGRSA-N	C33H56N4O5	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3	588.823		chebi:24995		lincs	LSM-41177;	;formula	C33H56N4O5
chebi:124159				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclohexanecarboxamide		C31H43N3O5	537.691	RDEWLIZJYRBFOA-VPYPWEPUSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO	InChI=1S/C31H43N3O5/c1-21-17-34(22(2)20-35)31(37)26-11-8-12-27(32-30(36)24-9-6-5-7-10-24)29(26)39-28(21)19-33(3)18-23-13-15-25(38-4)16-14-23/h8,11-16,21-22,24,28,35H,5-7,9-10,17-20H2,1-4H3,(H,32,36)/t21-,22-,28-/m0/s1				lincs	LSM-35601;	;formula	C31H43N3O5
chebi:128398				[(2R,3R)-1-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(4-oxanyl)methanone		InChI=1S/C25H29FN2O3/c26-21-9-5-4-8-20(21)14-28-22(15-29)23(18-6-2-1-3-7-18)25(28)16-27(17-25)24(30)19-10-12-31-13-11-19/h1-9,19,22-23,29H,10-17H2/t22-,23+/m0/s1	424.509	DGNOTBMHYXHUKB-XZOQPEGZSA-N	C1COCCC1C(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4=CC=CC=C4F)CO)C5=CC=CC=C5	C25H29FN2O3				lincs	LSM-39953;	;formula	C25H29FN2O3
chebi:30739				1,1'-dimethylferrocene		C12H14Fe	214.08456	GJFIEPAJMYPAGC-UHFFFAOYSA-N	InChI=1S/2C6H7.Fe/c2*1-6-4-2-3-5-6;/h2*2-5H,1H3;	1,1'-dimethylferrocene	CC12C3C4C5C1[Fe]23451234C5C1C2C3(C)C45				cas	1291-47-0;	;gmelin	3822;	;formula	C12H14Fe
chebi:63542				(8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA		(8Z,11Z,14Z,17Z)-eicosatetraenoyl-CoA	1053.98600	(8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA	InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,28-30,34-36,40,51-52H,4,7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1	8Z,11Z,14Z,17Z-eicosatetraenoyl-CoA	all-cis-8,11,14,17-icosatetraenoyl-CoA	PLHICYKOPITJJT-QWOXCLFSSA-N	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C41H66N7O17P3S	all-cis-8,11,14,17-eicosatetraenoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}	CoA(20:4(8Z,11Z,14Z,17Z))	20:4(n-3)		chebi:33184	chebi:51006		formula	C41H66N7O17P3S;	;lipid_maps_instance	LMFA07050047
chebi:60836				phytochelatin		(C8H11NO4S)nC2H6N2O2	phytochelatins		chebi:16670		cas	98726-08-0;	;wikipedia	Phytochelatin;	;pmid	10889232;	;formula	(C8H11NO4S)nC2H6N2O2
chebi:128684				(6R,7R,8R)-8-(hydroxymethyl)-7-[4-(4-methoxyphenyl)phenyl]-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C27H27N3O4	InChI=1S/C27H27N3O4/c1-34-22-11-9-19(10-12-22)18-5-7-20(8-6-18)27-23-15-29(16-26(33)30(23)24(27)17-31)25(32)14-21-4-2-3-13-28-21/h2-13,23-24,27,31H,14-17H2,1H3/t23-,24-,27+/m0/s1	457.522	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CC=CC=N5	DFATUARXDJAGGJ-NLJOTIRTSA-N				lincs	LSM-40238;	;formula	C27H27N3O4
chebi:117668				1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C30H42N4O7/c1-19-16-34(20(2)17-35)29(36)24-13-22(32-30(37)33-23-9-11-26-27(14-23)40-18-39-26)8-10-25(24)41-21(3)7-5-6-12-38-28(19)15-31-4/h8-11,13-14,19-21,28,31,35H,5-7,12,15-18H2,1-4H3,(H2,32,33,37)/t19-,20+,21-,28+/m1/s1	570.678	C30H42N4O7	DZFCVSNNMFSZPA-CHJPEORGSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-29117;	;formula	C30H42N4O7
chebi:114450				1-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dimethylphenyl)thiourea		C17H18N2O2S	InChI=1S/C17H18N2O2S/c1-11-3-4-12(2)14(7-11)19-17(22)18-9-13-5-6-15-16(8-13)21-10-20-15/h3-8H,9-10H2,1-2H3,(H2,18,19,22)	MVVKCVKGFBKBRI-UHFFFAOYSA-N	CC1=CC(=C(C=C1)C)NC(=S)NCC2=CC3=C(C=C2)OCO3	314.404				lincs	LSM-25911;	;formula	C17H18N2O2S
chebi:67211				beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-)		beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-diphospho-trans-octacis-decaprenol	[H][C@]1(O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CCC=C(C)C)[C@@H]3NC(C)=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO	CIWORBPAKLZHPO-GGMIFMEYSA-L	beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-1-diphospho-trans,octacis-decaprenol(2-)	beta-D-galactofuranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}phosphinato)oxy]phosphinato}-2-deoxy-alpha-D-glucopyranose	1368.60370	galactofuranosyl-rhamnosyl-N-acetyl-glucosaminyl-decaprenyl diphosphate	beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}phosphinato)oxy]phosphinato}-2-deoxy-alpha-D-glucopyranose	C70H115NO21P2	InChI=1S/C70H117NO21P2/c1-45(2)23-14-24-46(3)25-15-26-47(4)27-16-28-48(5)29-17-30-49(6)31-18-32-50(7)33-19-34-51(8)35-20-36-52(9)37-21-38-53(10)39-22-40-54(11)41-42-85-93(81,82)92-94(83,84)91-68-59(71-56(13)74)67(60(76)58(44-73)87-68)90-69-63(79)61(77)65(55(12)86-69)88-70-64(80)62(78)66(89-70)57(75)43-72/h23,25,27,29,31,33,35,37,39,41,55,57-70,72-73,75-80H,14-22,24,26,28,30,32,34,36,38,40,42-44H2,1-13H3,(H,71,74)(H,81,82)(H,83,84)/p-2/b46-25+,47-27-,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-/t55-,57+,58+,59+,60+,61-,62+,63+,64+,65-,66-,67+,68+,69-,70+/m0/s1				pmid	18055597	16952951;	;formula	C70H115NO21P2;	;metacyc	CPD-12029
chebi:66411				multiplolide A		(1S,4R,6R,7S,8E,10S)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one	C10H14O5	[H][C@@]12O[C@]1([H])C(=O)O[C@H](C)C[C@@H](O)[C@@H](O)\\C=C\\2	InChI=1S/C10H14O5/c1-5-4-7(12)6(11)2-3-8-9(15-8)10(13)14-5/h2-3,5-9,11-12H,4H2,1H3/b3-2+/t5-,6+,7-,8+,9+/m1/s1	GSXXKILAEILYRX-JRSSMJHLSA-N	(1S,2E,4S,5R,7R,10S)-4,5-dihydroxy-7-methyl-8,11-dioxabicyclo[8.1.0]undec-2-en-9-one	214.21520		chebi:32955	chebi:25000	chebi:35681		pmid	11473437;	;formula	C10H14O5;	;reaxys	15836339
chebi:110994				N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C33H54N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24-,25+,30-/m1/s1	602.806	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3	KOPUKDVKYXJRIR-ZASNTINBSA-N	C33H54N4O6		chebi:24995		lincs	LSM-22438;	;formula	C33H54N4O6
chebi:112041				N-[(4R,7R,8S)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C	495.634	C24H37N3O6S	InChI=1S/C24H37N3O6S/c1-6-34(30,31)25-19-10-11-21-20(12-19)24(29)26(4)14-22(32-5)16(2)13-27(17(3)15-33-21)23(28)18-8-7-9-18/h10-12,16-18,22,25H,6-9,13-15H2,1-5H3/t16-,17-,22-/m1/s1	KQYPWNZZGCEQSB-DRSNIGMVSA-N		chebi:24995		lincs	LSM-23454;	;formula	C24H37N3O6S
chebi:95470				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		C27H33F3N2O5	InChI=1S/C27H33F3N2O5/c28-27(29,30)12-13-32-16-20(33)17-35-18-25-24(32)11-10-23(37-25)14-26(34)31-15-19-6-8-22(9-7-19)36-21-4-2-1-3-5-21/h1-9,20,23-25,33H,10-18H2,(H,31,34)/t20-,23+,24-,25+/m1/s1	C1C[C@@H]2[C@H](COC[C@@H](CN2CCC(F)(F)F)O)O[C@@H]1CC(=O)NCC3=CC=C(C=C3)OC4=CC=CC=C4	HZAABOSBDYXUMN-YFJHUXEUSA-N	522.558		chebi:35618		lincs	LSM-6849;	;formula	C27H33F3N2O5
chebi:62621				L-selenomethionine zwitterion		C5H11NO2Se	(2S)-2-ammonio-4-(methylselanyl)butanoate	L-selenomethionine	(2S)-2-azaniumyl-4-(methylselanyl)butanoate	196.11000	RJFAYQIBOAGBLC-BYPYZUCNSA-N	InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1	C[Se]CC[C@H]([NH3+])C([O-])=O				formula	C5H11NO2Se
chebi:15977		chebi:14047	chebi:23463	chebi:4007		cyclohex-2-enone		3-oxocyclohexene	2-Cyclohexen-1-one	Cyclohex-2-enone	FWFSEYBSWVRWGL-UHFFFAOYSA-N	2-cyclohexenone	cyclohexen-3-one	1-cyclohexen-3-one	cyclohex-2-en-1-one	C6H8O	96.12712	O=C1CCCC=C1	2-cyclohexen-1-one	InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2		chebi:48951		cas	930-68-7;	;kegg	C02395;	;gmelin	2792;	;formula	C6H8O;	;beilstein	1280477;	;pmid	11380545;	;reaxys	1280477
chebi:67065				phosphatidylcholine O-36:2		771.61415	GPCho(O-36:2)	phosphatidylcholine(O-36:2)	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	PC(O-36:2)	PC O-36:2	C44H86NO7P		chebi:68489		formula	C44H86NO7P
chebi:50951				arsphenamine pentamer		Nc1cc(ccc1O)[As]1[As]([As]([As]([As]1c1ccc(O)c(N)c1)c1ccc(O)c(N)c1)c1ccc(O)c(N)c1)c1ccc(O)c(N)c1	C30H30As5N5O5	4,4',4'',4''',4''''-pentarsolane-1,2,3,4,5-pentaylpentakis(2-aminophenol)	915.19790	QKDVYBBXPCCURL-UHFFFAOYSA-N	InChI=1S/C30H30As5N5O5/c36-21-11-16(1-6-26(21)41)31-32(17-2-7-27(42)22(37)12-17)34(19-4-9-29(44)24(39)14-19)35(20-5-10-30(45)25(40)15-20)33(31)18-3-8-28(43)23(38)13-18/h1-15,41-45H,36-40H2				formula	C30H30As5N5O5
chebi:34224				2,3,5,6-tetrachlorobiphenyl		2,3,5,6-Tetrachlorobiphenyl	InChI=1S/C12H6Cl4/c13-8-6-9(14)12(16)10(11(8)15)7-4-2-1-3-5-7/h1-6H	BLAYIQLVUNIICD-UHFFFAOYSA-N	Clc1cc(Cl)c(Cl)c(-c2ccccc2)c1Cl	PCB 65	2,3,5,6-tetrachloro-1,1'-biphenyl	1,1'-Biphenyl, 2,3,5,6-tetrachloro-	291.98684	C12H6Cl4		chebi:36720	chebi:26888		cas	33284-54-7;	;kegg	C14363;	;formula	C12H6Cl4
chebi:117386				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		HRBYSLULMJVYNQ-MNNBHYOVSA-N	418.484	C22H30N2O6	COCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4	InChI=1S/C22H30N2O6/c1-28-7-6-23-20(26)11-15-10-17-16-9-14(24-21(27)8-13-2-3-13)4-5-18(16)30-22(17)19(12-25)29-15/h4-5,9,13,15,17,19,22,25H,2-3,6-8,10-12H2,1H3,(H,23,26)(H,24,27)/t15-,17-,19-,22+/m0/s1				lincs	LSM-28835;	;formula	C22H30N2O6
chebi:52153				2-diethylaminoethanol		2-(diethylamino)ethanol	beta-(diethylamino)ethyl alcohol	117.18940	Diethyl(2-hydroxyethyl)amine	BFSVOASYOCHEOV-UHFFFAOYSA-N	C6H15NO	DEAE	InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3	N,N-Diethylethanolamine	N,N-Diethyl-2-aminoethanol	Diethylaminoethanol	beta-hydroxytriethylamine	CCN(CC)CCO		chebi:23981		wikipedia	2-Diethylaminoethanol;	;beilstein	741863;	;hmdb	HMDB33971;	;formula	C6H15NO;	;cas	100-37-8;	;reaxys	741863;	;pmid	22325017
chebi:118386				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		395.452	OQCXBRWJDZLXCP-MVJPYGJCSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3	C22H25N3O4	InChI=1S/C22H25N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-11,13,15,18-20,26H,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18-,19-,20+/m0/s1		chebi:25529		lincs	LSM-29835;	;formula	C22H25N3O4
chebi:18104		chebi:11546	chebi:1055	chebi:19526		2-dehydro-3-deoxy-D-fuconic acid		162.14060	3,6-dideoxy-D-threo-hex-2-ulosonic acid	2-Dehydro-3-deoxy-D-fuconate	C[C@@H](O)[C@H](O)CC(=O)C(O)=O	C6H10O5	FRIWJYNKZPJVRL-QWWZWVQMSA-N	InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4-/m1/s1	2-dehydro-3-deoxy-D-fuconic acid		chebi:33752	chebi:24963		kegg	C06159;	;formula	C6H10O5
chebi:130764				N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-[4-(3-pyridinyl)phenyl]-2-azetidinyl]methyl]-N-propylacetamide		CCCN(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CN=CC=C3)C(=O)C	C21H27N3O2	OLEGCAPACSSNFZ-ACRUOGEOSA-N	353.459	InChI=1S/C21H27N3O2/c1-3-11-24(15(2)26)13-19-21(20(14-25)23-19)17-8-6-16(7-9-17)18-5-4-10-22-12-18/h4-10,12,19-21,23,25H,3,11,13-14H2,1-2H3/t19-,20-,21-/m0/s1				lincs	LSM-42313;	;formula	C21H27N3O2
chebi:120821				N-(3-fluoro-4-methylphenyl)-1-(2-pyrimidinyl)-3-piperidinecarboxamide		C17H19FN4O	InChI=1S/C17H19FN4O/c1-12-5-6-14(10-15(12)18)21-16(23)13-4-2-9-22(11-13)17-19-7-3-8-20-17/h3,5-8,10,13H,2,4,9,11H2,1H3,(H,21,23)	314.358	XFYWTKXMRZBBIT-UHFFFAOYSA-N	CC1=C(C=C(C=C1)NC(=O)C2CCCN(C2)C3=NC=CC=N3)F		chebi:13248		lincs	LSM-32264;	;formula	C17H19FN4O
chebi:59028				acetylstrophanthidin		3beta,5,14-trihydroxy-19-oxo-5beta-card-20(22)-enolide 3-acetate	446.53330	Erysimupicrone acetate	C25H34O7	Strophanthidin acetate	3beta-acetyloxy-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide	Acetyl-k-strophanthidine	Strophanthidin 3-acetate	JLZAERUVCODZQO-VWCUIIQSSA-N	acetyl-strophanthidin	[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)OC(C)=O)C1=CC(=O)OC1	InChI=1S/C25H34O7/c1-15(27)32-17-3-8-23(14-26)19-4-7-22(2)18(16-11-21(28)31-13-16)6-10-25(22,30)20(19)5-9-24(23,29)12-17/h11,14,17-20,29-30H,3-10,12-13H2,1-2H3/t17-,18+,19-,20+,22+,23-,24-,25-/m0/s1	3beta-acetoxy-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide		chebi:47622		beilstein	99776;	;cas	60-38-8;	;pmid	7140138	8225670	6494234	10438974;	;formula	C25H34O7;	;reaxys	99776
chebi:117937				1-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(2-methoxyphenyl)urea		InChI=1S/C28H35N3O5/c1-35-25-10-6-5-9-23(25)29-28(34)30-24-12-11-22(36-26(24)19-32)18-27(33)31-15-13-21(14-16-31)17-20-7-3-2-4-8-20/h2-12,21-22,24,26,32H,13-19H2,1H3,(H2,29,30,34)/t22-,24-,26-/m0/s1	COC1=CC=CC=C1NC(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	493.596	XNNPHUWWMNRDCG-GVUKDKGQSA-N	C28H35N3O5				lincs	LSM-29386;	;formula	C28H35N3O5
chebi:83684				(S)-sertaconazole		437.77000	C20H15Cl3N2OS	Clc1ccc([C@@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1	JLGKQTAYUIMGRK-LJQANCHMSA-N	1-[(2S)-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole	InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2/t19-/m1/s1		chebi:83682		formula	C20H15Cl3N2OS
chebi:72063				phosphatidylserine 34:6(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS(34:6)	phosphatidylserine(34:6)	C40H65NO10P	PS 34:6	750.9186		chebi:57262		formula	C40H65NO10P
chebi:126935				N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylbenzenesulfonamide		388.482	InChI=1S/C20H24N2O4S/c1-15(24)22-18(20(19(22)14-23)16-9-5-3-6-10-16)13-21(2)27(25,26)17-11-7-4-8-12-17/h3-12,18-20,23H,13-14H2,1-2H3/t18-,19-,20+/m1/s1	CC(=O)N1[C@@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C)S(=O)(=O)C3=CC=CC=C3	LPUDRZQFDFCAPE-AQNXPRMDSA-N	C20H24N2O4S				lincs	LSM-38498;	;formula	C20H24N2O4S
chebi:66504				zhankuic acid B		(3alpha,4alpha,5alpha)-3-hydroxy-4-methyl-7,11-dioxoergosta-8,24(28)-dien-26-oic acid	470.64080	InChI=1S/C29H42O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-22,30H,1,7-14H2,2-6H3,(H,33,34)/t16-,17?,18+,19-,20+,21+,22-,28+,29-/m1/s1	[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(O)=O	C29H42O5	3alpha-hydroxy-4alpha-methylergosta-8,24(28)-dien-7,11-dione-26-oic acid	TXEJUZMIQVTZHO-JNXQNPAGSA-N		chebi:47789	chebi:36835	chebi:47787	chebi:25384		reaxys	9825705;	;formula	C29H42O5;	;pmid	8594142	15095145	21028898
chebi:67602				9-Methoxyeupolauridine 1-oxide		C15H10N2O2	PGWNMRCPDJZNGH-UHFFFAOYSA-N	InChI=1S/C15H10N2O2/c1-19-10-2-3-11-12(8-10)15-13-9(5-7-17(15)18)4-6-16-14(11)13/h2-8H,1H3	COc1ccc-2c(c1)-c1[n+]([O-])ccc3ccnc-2c13	250.25210	9-Methoxyindeno[1,2,3-ij][2,7]naphthyridine 1-oxide				pmid	21504145;	;formula	C15H10N2O2
chebi:118864				N-[(2R,3S,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-pyridinecarboxamide		C1C[C@@H]([C@@H](O[C@H]1CCNS(=O)(=O)C2=CC(=CC=C2)Cl)CO)NC(=O)C3=CC=NC=C3	InChI=1S/C20H24ClN3O5S/c21-15-2-1-3-17(12-15)30(27,28)23-11-8-16-4-5-18(19(13-25)29-16)24-20(26)14-6-9-22-10-7-14/h1-3,6-7,9-10,12,16,18-19,23,25H,4-5,8,11,13H2,(H,24,26)/t16-,18+,19+/m1/s1	453.941	ZGRBCZVMEMXSST-NEWSRXKRSA-N	C20H24ClN3O5S				lincs	LSM-30313;	;formula	C20H24ClN3O5S
chebi:29414				chloridodioxygen(.)		(ClOO)(.)	chloridodioxygen(O--O)(.)	67.45150	ClO2	chlorine superoxide	chloroperoxyl	InChI=1S/ClO2/c1-3-2	ClOO(.)	[O]OCl	ASCHNMXUWBEZDM-UHFFFAOYSA-N	chlorine peroxide	ClOO		chebi:52357		cas	17376-09-9;	;gmelin	130320;	;formula	ClO2
chebi:34053				1,2-dinitrobenzene		o-Dinitrobenzene	[O-][N+](=O)c1ccccc1[N+]([O-])=O	1,2-Dinitrobenzol	1,2-dinitrobenzene	InChI=1S/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H	IZUKQUVSCNEFMJ-UHFFFAOYSA-N	C6H4N2O4	1,2-Dinitrobenzene	168.10700		chebi:51396		beilstein	642224;	;cas	528-29-0;	;kegg	C14702;	;formula	C6H4N2O4
chebi:35109				strontium monohydroxide		strontium hydroxide	InChI=1S/H2O.Sr/h1H2;/q;+1/p-1	104.62734	HGDJQLJUGUXYKQ-UHFFFAOYSA-M	strontium monohydroxide	SrOH	HOSr	strontium(1+) hydroxide	strontium(I) hydroxide	O[Sr]				cas	12141-14-9;	;gmelin	100506;	;formula	HOSr
chebi:58891				6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate zwitterion		C12H22NO12P	403.27630	(3aS,4R,5S,6S,7R,7aR)-4-[(2-azaniumyl-2-deoxy-alpha-D-glucopyranosyl)oxy]-5,6,7-trihydroxyhexahydro-1,3,2-benzodioxaphosphol-2-olate 2-oxide	6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate	ZULNQPCZALKHMF-LBZOJLJLSA-N	[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2OP([O-])(=O)O[C@@H]12	6-(2-azaniumyl-2-deoxy-beta-D-glucopyranosyl)-1D-myo-inositol 1,2-phosphate	InChI=1S/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12-/m1/s1				formula	C12H22NO12P
chebi:57917				4-nitrophenolate		p-nitrophenolate(1-)	InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H/p-1	4-nitrophenolate(1-)	[O-]c1ccc(cc1)[N+]([O-])=O	4-nitrophenolate	BTJIUGUIPKRLHP-UHFFFAOYSA-M	4-nitrophenolate anion	4-nitrobenzen-1-olate	p-nitrophenolate ion	138.10140	p-nitrophenolate anion	C6H4NO3	p-nitrophenolate	4-nitrophenol				beilstein	3589511;	;gmelin	3310;	;formula	C6H4NO3
chebi:62201				galactosyl-glucosyl-heptosyl-(phosphoheptosyl)2-(KDO)2-lipid A		3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose	ANYWVBWOMFKRSV-MAMQQNSWSA-N	C143H260N2O73P4	InChI=1S/C143H260N2O73P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-102(162)199-87(66-60-54-48-42-35-29-23-17-11-5)72-104(164)205-128-106(145-100(160)71-86(65-59-53-47-41-34-28-22-16-10-4)198-101(161)67-61-55-49-43-36-30-24-18-12-6)133(195-82-97-110(168)127(204-103(163)70-85(152)64-58-52-46-40-33-27-21-15-9-3)105(134(201-97)218-222(191,192)193)144-99(159)69-84(151)63-57-51-45-39-32-26-20-14-8-2)203-98(126(128)215-219(182,183)184)83-197-142(140(178)179)74-94(212-143(141(180)181)73-88(153)107(165)121(213-143)90(155)76-147)125(124(214-142)92(157)78-149)209-138-118(176)129(131(216-220(185,186)187)122(207-138)91(156)77-148)211-139-119(177)130(210-137-117(175)112(170)109(167)96(202-137)81-196-135-115(173)111(169)108(166)95(79-150)200-135)132(217-221(188,189)190)123(208-139)93(158)80-194-136-116(174)113(171)114(172)120(206-136)89(154)75-146/h84-98,105-139,146-158,165-177H,7-83H2,1-6H3,(H,144,159)(H,145,160)(H,178,179)(H,180,181)(H2,182,183,184)(H2,185,186,187)(H2,188,189,190)(H2,191,192,193)/t84-,85-,86-,87-,88-,89+,90-,91+,92-,93+,94-,95-,96-,97-,98-,105-,106-,107-,108+,109-,110-,111+,112+,113+,114+,115-,116+,117-,118+,119+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135+,136+,137-,138-,139-,142-,143-/m1/s1	3299.465	[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP(O)(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O)O[C@@H]5[C@@H]([C@H](O[C@@H]([C@H]5OP(=O)(O)O)[C@H](CO)O)O[C@@H]6[C@@H](C[C@](O[C@@]6([C@@H](CO)O)[H])(OC[C@@H]7[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]8[C@H]([C@@H]([C@H]([C@H](O8)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O7)C(O)=O)O[C@]9(C(O)=O)C[C@@H](O)[C@H]([C@](O9)([C@H](O)CO)[H])O)O)O		chebi:25051	chebi:87659	chebi:87691		formula	C143H260N2O73P4
chebi:60837				2',3'-cyclic GMP(1-)		Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@H]2OP([O-])(=O)O[C@@H]12	guanosine 2',3'-cyclic monophosphate(1-)	InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/p-1/t3-,5-,6-,9-/m1/s1	2',3'-cyclic GMP	cGMP(1-)	guanosine cyclic-2',3'-monophosphate(1-)	guanosine 2',3'-cyclic phosphate(1-)	344.19740	C10H11N5O7P	(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-6-(hydroxymethyl)tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-2-olate 2-oxide	UASRYODFRYWBRC-UUOKFMHZSA-M	cyclic guanosine 2',3'-monophosphate(1-)	O(2'),O(3')-hydroxyphosphoryl-guanosine(1-)				reaxys	3738624;	;formula	C10H11N5O7P;	;metacyc	CPD-3709
chebi:22191				acetyl phosphate(2-)		138.01598	acetyl phosphate	C2H3O5P	LIPOUNRJVLNBCD-UHFFFAOYSA-L	CC(=O)OP([O-])([O-])=O	InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/p-2		chebi:59918		um-bbd_compid	c0049;	;formula	C2H3O5P;	;gmelin	325632;	;cas	19926-71-7;	;beilstein	3589395;	;pmid	23870140	24756028
chebi:109108				1-(3-cyano-7-methoxy-2-quinolinyl)-4-piperidinecarboxylic acid ethyl ester		InChI=1S/C19H21N3O3/c1-3-25-19(23)13-6-8-22(9-7-13)18-15(12-20)10-14-4-5-16(24-2)11-17(14)21-18/h4-5,10-11,13H,3,6-9H2,1-2H3	C19H21N3O3	CCOC(=O)C1CCN(CC1)C2=NC3=C(C=CC(=C3)OC)C=C2C#N	339.389	NMVJGIGSVTYBKH-UHFFFAOYSA-N				lincs	LSM-20506;	;formula	C19H21N3O3
chebi:126894				1-[(1R,2aR,8bR)-1-(hydroxymethyl)-4-[(4-methoxyphenyl)-oxomethyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-(2-pyridinyl)ethanone		COC1=CC=C(C=C1)C(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)CC4=CC=CC=N4)CO)C5=CC=CC=C52	443.495	C26H25N3O4	DGLFMVGGHBCJKX-SONWIMMPSA-N	InChI=1S/C26H25N3O4/c1-33-19-11-9-17(10-12-19)26(32)28-15-22-25(20-7-2-3-8-21(20)28)23(16-30)29(22)24(31)14-18-6-4-5-13-27-18/h2-13,22-23,25,30H,14-16H2,1H3/t22-,23-,25+/m0/s1				lincs	LSM-38457;	;formula	C26H25N3O4
chebi:85100				4,5-saturated-trans-2-enoyl-CoA(4-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CC[*]	4,5-saturated-(2E)-enoyl-CoA	C26H37N7O17P3SR		chebi:85097		formula	C26H37N7O17P3SR
chebi:95490				4,4,4-trifluoro-N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbutanamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)CCC(F)(F)F)N=N2)[C@H](C)CO	InChI=1S/C20H32F3N5O4/c1-14-9-28(15(2)12-29)19(31)5-4-8-27-10-16(24-25-27)13-32-17(14)11-26(3)18(30)6-7-20(21,22)23/h10,14-15,17,29H,4-9,11-13H2,1-3H3/t14-,15-,17-/m1/s1	463.495	CMMUKIKJYLMGMW-BFYDXBDKSA-N	C20H32F3N5O4		chebi:24995		lincs	LSM-6869;	;formula	C20H32F3N5O4
chebi:129318				(3R)-N-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		AUIPUTFGLWBLIN-GQWSMKGWSA-N	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C#CCN(C)C)C(=O)NCC4=CC5=C(C=C4)OCO5	602.746	C33H38N4O5S	InChI=1S/C33H38N4O5S/c1-33(2,3)43(40)37-20-25-18-26(32(39)34-19-23-11-12-28-29(17-23)42-21-41-28)35-31(30(25)27(37)13-15-38)24-10-6-8-22(16-24)9-7-14-36(4)5/h6,8,10-12,16-18,27,38H,13-15,19-21H2,1-5H3,(H,34,39)/t27-,43?/m1/s1				lincs	LSM-40869;	;formula	C33H38N4O5S
chebi:69984				5,7-dihydroxy-6-(3-methylbut-2-enyl)-8-(3-methylbutanoyl)-4-pentyl-2H-chromen-2-one		C24H32O5	WPWGYCSQNLHWAN-UHFFFAOYSA-N	400.50790	InChI=1S/C24H32O5/c1-6-7-8-9-16-13-19(26)29-24-20(16)22(27)17(11-10-14(2)3)23(28)21(24)18(25)12-15(4)5/h10,13,15,27-28H,6-9,11-12H2,1-5H3	CCCCCc1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12				pmid	21214226;	;formula	C24H32O5
chebi:133845				9-oxoODE(1-)		InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+	9-oxo-(10E,12Z)-octadecadienoate	LUZSWWYKKLTDHU-ZJHFMPGASA-M	9-ketoODE(1-)	[O-]C(CCCCCCCC(/C=C/C=C\\CCCCC)=O)=O	C18H29O3	293.422		chebi:131860		pmid	15695504;	;formula	C18H29O3
chebi:109453				1-(6-methyl-2-pyridinyl)-N-(3-pyridinyl)-4-imidazolecarboxamide		DNDXLTGZQWNZNF-UHFFFAOYSA-N	CC1=NC(=CC=C1)N2C=C(N=C2)C(=O)NC3=CN=CC=C3	InChI=1S/C15H13N5O/c1-11-4-2-6-14(18-11)20-9-13(17-10-20)15(21)19-12-5-3-7-16-8-12/h2-10H,1H3,(H,19,21)	C15H13N5O	279.297				lincs	LSM-20851;	;formula	C15H13N5O
chebi:50158				chavicol		Oc1ccc(CC=C)cc1	gamma-(p-hydroxyphenyl)-alpha-propylene	p-Hydroxyallylbenzene	InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2	RGIBXDHONMXTLI-UHFFFAOYSA-N	4-(2-Propenyl)phenol	4-(Prop-2-enyl)-phenol	p-Allylphenol	4-Allylphenol	C9H10O	134.17510	p-Chavicol				cas	501-92-8;	;beilstein	2039682;	;kegg	C16930;	;formula	C9H10O
chebi:95127				[methyl-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]amino]-oxidoazanium		C8H17N3O7	267.237	CN(C(=O)NC1C(C(C(OC1O)CO)O)O)[NH2+][O-]	InChI=1S/C8H17N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2,10H2,1H3,(H,9,16)	BKWHZSFINQBEQH-UHFFFAOYSA-N				lincs	LSM-6395;	;formula	C8H17N3O7
chebi:82758				prodigiosin		SZXDNGVQRDTJSD-VBKFSLOCSA-N	4-Methoxy-5-((5-methyl-4-pentyl-2H-pyrrol-2-ylidene)methyl)-2,2'-bipyrrole	C20H25N3O	CCCCCC1=C\\C(=C\\c2[nH]c(cc2OC)-c2ccc[nH]2)N=C1C	323.43200	InChI=1S/C20H25N3O/c1-4-5-6-8-15-11-16(22-14(15)2)12-19-20(24-3)13-18(23-19)17-9-7-10-21-17/h7,9-13,21,23H,4-6,8H2,1-3H3/b16-12-	4-methoxy-5-[(Z)-(5-methyl-4-pentyl-2H-pyrrol-2-ylidene)methyl]-1H,1'H-2,2'-bipyrrole		chebi:35618		wikipedia	Prodigiosin;	;formula	C20H25N3O;	;cas	82-89-3;	;reaxys	4526727;	;pmid	24781979	24372158	15853884	24440841	25063175	25201292	24587717	24817724	24247721	25199250	24619531;	;metacyc	CPD-16992
chebi:100483				N-[(2S,4aS,12aS)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-fluorobenzamide		C25H28FN3O5	VIDGDBZXEWMIQL-RCZSKKKRSA-N	469.506	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)F)CC(=O)N(C)C	InChI=1S/C25H28FN3O5/c1-28(2)23(30)13-18-9-10-20-22(34-18)14-33-21-11-8-17(12-19(21)25(32)29(20)3)27-24(31)15-4-6-16(26)7-5-15/h4-8,11-12,18,20,22H,9-10,13-14H2,1-3H3,(H,27,31)/t18-,20-,22+/m0/s1				lincs	LSM-11857;	;formula	C25H28FN3O5
chebi:88005				3-phosphoglycerate(2-)		glycerate 3-phosphate	C3H5O7P	OSJPPGNTCRNQQC-UHFFFAOYSA-L	P(OCC(O)C([O-])=O)([O-])(=O)O	InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-2	184.042	2-hydroxy-3-[(hydroxyphosphinato)oxy]propanoate		chebi:61304	chebi:132960		formula	C3H5O7P
chebi:73549				3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA		3-hydroxy-3-(4-hydroxyphenyl)propanoyl-coenzyme A	VDDFXUMTXCQMFM-NVQRUNIKSA-N	InChI=1S/C30H44N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,18-19,23-25,29,38-39,42-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t18?,19-,23-,24-,25+,29-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-hydroxy-3-(4-hydroxyphenyl)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	3-hydroxy-3-(4-hydroxyphenyl)propanoyl-CoA	C30H44N7O19P3S	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)c1ccc(O)cc1	931.69200	3-(4-hydroxyphenyl)-3-hydroxypropionyl-CoA	3-hydroxy-3-(4-hydroxyphenyl)propionyl-coenzyme A		chebi:65260		metacyc	CPD-12199;	;formula	C30H44N7O19P3S
chebi:73717				dodecatetraenedioic acid		dodecatetraenedioic acids		chebi:28383		formula	
chebi:109583				3-(1,1-dioxo-3-thiolanyl)-5-(3-pyridinylmethylidene)-2-sulfanylidene-4-thiazolidinone		C13H12N2O3S3	340.445	SPNNEPQLTTUSOV-UHFFFAOYSA-N	InChI=1S/C13H12N2O3S3/c16-12-11(6-9-2-1-4-14-7-9)20-13(19)15(12)10-3-5-21(17,18)8-10/h1-2,4,6-7,10H,3,5,8H2	C1CS(=O)(=O)CC1N2C(=O)C(=CC3=CN=CC=C3)SC2=S				lincs	LSM-21011;	;formula	C13H12N2O3S3
chebi:64245				tunicamycin A1		tunicamycin II	YJQCOFNZVFGCAF-LLXUUZRASA-N	[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	InChI=1S/C37H60N4O16/c1-18(2)12-10-8-6-4-5-7-9-11-13-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(3)43)29(49)28(48)22(17-42)55-35)16-20(44)33-31(51)32(52)34(56-33)41-15-14-24(46)40-37(41)53/h11,13-15,18,20-22,25-36,42,44,47-52H,4-10,12,16-17H2,1-3H3,(H,38,43)(H,39,45)(H,40,46,53)/b13-11+/t20-,21-,22-,25-,26-,27+,28-,29-,30-,31+,32-,33-,34-,35-,36+/m1/s1	C37H60N4O16	tunicamycin C	816.88950	(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-12-methyltridec-2-enamide	(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(12-methyltridec-2-enamido)-beta-D-galactopyranos-6-yl]uridine		chebi:33838		pmid	7061468;	;formula	C37H60N4O16;	;reaxys	8183793
chebi:78390				1-hexadecyl-sn-glycero-3-phosphoethanolamine zwitterion		1-O-hexadecyl-sn-glycero-3-phosphoethanolamine	1-palmityl-sn-glycero-3-phosphoethanolamine zwitterion	1-O-palmityl-2-lyso-sn-glycero-3-phosphoethanolamine zwitterion	2-azaniumylethyl (2R)-3-(hexadecyloxy)-2-hydroxypropyl phosphate	InChI=1S/C21H46NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-19-21(23)20-28-29(24,25)27-18-16-22/h21,23H,2-20,22H2,1H3,(H,24,25)/t21-/m1/s1	439.56680	CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[NH3+]	OKXWJISJKQKUTN-OAQYLSRUSA-N	1-O-hexadecyl-2-lyso-sn-glycero-3-phosphoethanolamine zwitterion	C21H46NO6P	1-O-hexadecyl-sn-glycero-3-phosphoethanolamine zwitterion		chebi:76168		formula	C21H46NO6P
chebi:93909				2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol		InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3	430.707	GVJHHUAWPYXKBD-UHFFFAOYSA-N	CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O	C29H50O2				lincs	LSM-4487;	;formula	C29H50O2
chebi:127648				[(1R,2aR,8bR)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(4-methoxyphenyl)methanone		JBDQNBWFIJYPAM-CCDWMCETSA-N	C26H25ClN2O3	InChI=1S/C26H25ClN2O3/c1-32-20-12-8-18(9-13-20)26(31)29-15-23-25(21-4-2-3-5-22(21)29)24(16-30)28(23)14-17-6-10-19(27)11-7-17/h2-13,23-25,30H,14-16H2,1H3/t23-,24-,25+/m0/s1	448.942	COC1=CC=C(C=C1)C(=O)N2C[C@H]3[C@H]([C@@H](N3CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C52				lincs	LSM-39205;	;formula	C26H25ClN2O3
chebi:91627				2,3-diamino-1-phenyl-1-propanone		164.205	C9H12N2O	C1=CC=C(C=C1)C(=O)C(CN)N	KVMYSBIFGBLUGK-UHFFFAOYSA-N	InChI=1S/C9H12N2O/c10-6-8(11)9(12)7-4-2-1-3-5-7/h1-5,8H,6,10-11H2		chebi:76224		lincs	LSM-1452;	;formula	C9H12N2O
chebi:120376				3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]benzamide		BVKYPNZNGBYIEE-ZACQAIPSSA-N	InChI=1S/C19H25FN2O5/c20-14-3-1-2-13(10-14)19(25)21-16-5-4-15(27-17(16)12-23)11-18(24)22-6-8-26-9-7-22/h1-3,10,15-17,23H,4-9,11-12H2,(H,21,25)/t15-,16-,17+/m1/s1	380.411	C19H25FN2O5	C1C[C@H]([C@@H](O[C@H]1CC(=O)N2CCOCC2)CO)NC(=O)C3=CC(=CC=C3)F				lincs	LSM-31819;	;formula	C19H25FN2O5
chebi:71343				Mo(VI)-molybdopterin guanine dinucleotide		guanylyl molybdenum cofactor	MoO2(OH)Dtpp-mGDP	[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](=O)(=O)S1)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c1nc(N)[nH]c3=O)O2	molybdopterin guanine dinucleotide	{5'-O-[{[{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosinato(2-)}(dioxo)molybdenum	InChI=1S/C20H26N10O13P2S2.Mo.2O/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;;/h3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);;;/q;+2;;/p-2/t4-,5-,6+,9-,10-,17-,18-;;;/m1.../s1	MoO2-molybdopterin guanine dinucleotide	866.48000	C20H24MoN10O15P2S2	RQPREYSMTBNTJA-JNXJJIQFSA-L		chebi:37146		pmid	21081498;	;formula	C20H24MoN10O15P2S2;	;metacyc	CPD-582
chebi:102681				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		InChI=1S/C28H36N4O5/c33-18-25-28-23(16-21(36-25)17-26(34)30-10-13-32-11-2-1-3-12-32)22-15-20(4-5-24(22)37-28)31-27(35)14-19-6-8-29-9-7-19/h4-9,15,21,23,25,28,33H,1-3,10-14,16-18H2,(H,30,34)(H,31,35)/t21-,23-,25-,28+/m1/s1	FBZDSUDTYUQYGJ-FNIBFVHZSA-N	508.610	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5	C28H36N4O5				lincs	LSM-14028;	;formula	C28H36N4O5
chebi:109710				N-[[3-(2-benzofuranyl)-1-phenyl-4-pyrazolyl]methylideneamino]-1H-indole-3-carboxamide		C27H19N5O2	C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC4=CC=CC=C4O3)C=NNC(=O)C5=CNC6=CC=CC=C65	InChI=1S/C27H19N5O2/c33-27(22-16-28-23-12-6-5-11-21(22)23)30-29-15-19-17-32(20-9-2-1-3-10-20)31-26(19)25-14-18-8-4-7-13-24(18)34-25/h1-17,28H,(H,30,33)	445.473	OMUNCMNLGJWBIB-UHFFFAOYSA-N		chebi:46921		lincs	LSM-21138;	;formula	C27H19N5O2
chebi:97238				1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		FSHWRMSUZBSSQF-DOXZYTNZSA-N	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@@H]([C@H](CN(C2=O)C)OC)C)C	InChI=1S/C21H34N4O4/c1-6-9-22-21(27)24-16-7-8-18-17(10-16)20(26)25(4)12-19(28-5)14(2)11-23-15(3)13-29-18/h7-8,10,14-15,19,23H,6,9,11-13H2,1-5H3,(H2,22,24,27)/t14-,15-,19-/m0/s1	C21H34N4O4	406.520		chebi:24995		lincs	LSM-8617;	;formula	C21H34N4O4
chebi:61455				UDP-beta-L-arabinopyranose		UDP-beta-L-Arap	O[C@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O	DQQDLYVHOTZLOR-IAZOVDBXSA-N	InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1	C14H22N2O16P2	UDP-beta-L-arabinose	uridine 5'-diphospho-beta-L-arabinopyranose	536.27580	uridine 5'-[3-(beta-L-arabinopyranosyl) dihydrogen diphosphate]		chebi:17983		reaxys	101813;	;pmid	20149347	17182701	20057139;	;formula	C14H22N2O16P2;	;metacyc	CPD-12513
chebi:108380				3-(3-bromophenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one		375.235	C18H16BrFN2O	InChI=1S/C18H16BrFN2O/c19-13-4-1-3-12(11-13)17-21-10-2-5-16(21)18(23)22(17)15-8-6-14(20)7-9-15/h1,3-4,6-9,11,16-17H,2,5,10H2	BIHNZOCMIFXZIK-UHFFFAOYSA-N	C1CC2C(=O)N(C(N2C1)C3=CC(=CC=C3)Br)C4=CC=C(C=C4)F				lincs	LSM-19756;	;formula	C18H16BrFN2O
chebi:90700				strychnine(1+)		C21H23N2O2	10-oxostrychnidin-19-ium	strychnine cation	335.420	strychninium ion	InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/p+1/t13-,16-,17-,19-,20-,21+/m0/s1	QMGVPVSNSZLJIA-FVWCLLPLSA-O	C1[C@@]2([NH+]3CC[C@@]42[C@]5(N(C=6C4=CC=CC6)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]				formula	C21H23N2O2
chebi:90383				alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)		alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(1-)	1478.299	alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(CO)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6O)CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)OC[C@@H]([C@@H](*)O)NC(=O)*)O)O)O)NC(C)=O)O)O)NC(=O)C)O	C55H89N4O42R2		chebi:79346		formula	C55H89N4O42R2
chebi:102264				N-[2-[(2R,5S,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-(1-piperidinyl)propanamide		C1CCN(CC1)CCC(=O)NCC[C@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC(=CC=C3)Cl	InChI=1S/C22H34ClN3O5S/c23-17-5-4-6-19(15-17)32(29,30)25-20-8-7-18(31-21(20)16-27)9-11-24-22(28)10-14-26-12-2-1-3-13-26/h4-6,15,18,20-21,25,27H,1-3,7-14,16H2,(H,24,28)/t18-,20+,21-/m1/s1	QYROUQDLUMQXKE-HLAWJBBLSA-N	C22H34ClN3O5S	488.042				lincs	LSM-13618;	;formula	C22H34ClN3O5S
chebi:114677				2-hydroxybenzoic acid [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] ester		C23H21NO5	CCOC1=CC=CC=C1NC(=O)C(C2=CC=CC=C2)OC(=O)C3=CC=CC=C3O	NYKLFPUZVGXCLS-UHFFFAOYSA-N	InChI=1S/C23H21NO5/c1-2-28-20-15-9-7-13-18(20)24-22(26)21(16-10-4-3-5-11-16)29-23(27)17-12-6-8-14-19(17)25/h3-15,21,25H,2H2,1H3,(H,24,26)	391.417		chebi:36054		lincs	LSM-26139;	;formula	C23H21NO5
chebi:40750				4-trifluoromethylaniline		ODGIMMLDVSWADK-UHFFFAOYSA-N	InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2	Nc1ccc(cc1)C(F)(F)F	161.12440	C7H6F3N	4-(trifluoromethyl)aniline	p-(trifluoromethyl)aniline				cas	455-14-1;	;reaxys	1564853;	;formula	C7H6F3N;	;pmid	22882828
chebi:65291				phosphatidylcholine 28:3		PC(28:3)	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC 28:3	GPCho(24:3)	C36H66NO8P	phosphatidylcholine(28:3)		chebi:57643		formula	C36H66NO8P
chebi:59539				coenzyme alpha-F420-3(5-)		coenzyme alpha-F420-3 penta-anion	C34H38N6O21P	InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,41-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H,39,50,57)/p-5/t14-,18-,19-,20-,22-,23+,27-/m0/s1	YHDAXCLOUDHUAA-LROHGRLLSA-I	897.66690	C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O	alpha-F420-3(5-)	alpha-F420-3 penta-anion		chebi:35754		pmid	18252724	11888293;	;formula	C34H38N6O21P
chebi:75690				(8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoic acid		C20H32O4	SGTUOBURCVMACZ-WHKAPZRYSA-N	CCCCC\\C=C/C[C@H]1O[C@@H]1\\C=C\\[C@H](O)C\\C=C/CCCC(O)=O	(8R)-hydroxy-(11R,12R)-epoxyeicosa-(5Z,9E,14Z)-trienoic acid	(5Z,8R,9E)-8-hydroxy-10-{(2R,3R)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,9-dienoic acid	336.46570	InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17-,18-,19-/m1/s1		chebi:15904	chebi:73155	chebi:24654	chebi:61498		reaxys	4707311;	;formula	C20H32O4;	;pmid	12881489
chebi:70670				3beta-O-cis-caffeoylbetulinic acid		[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)\\C=C/c5ccc(O)c(O)c5)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O	MNUNUJQYFJZRHQ-MDQHOGMVSA-N	InChI=1S/C39H54O6/c1-23(2)25-14-19-39(34(43)44)21-20-37(6)26(33(25)39)10-12-30-36(5)17-16-31(35(3,4)29(36)15-18-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-9,11,13,22,25-26,29-31,33,40-41H,1,10,12,14-21H2,2-7H3,(H,43,44)/b13-9-/t25-,26+,29-,30+,31-,33+,36-,37+,38+,39-/m0/s1	C39H54O6	618.84250				formula	C39H54O6
chebi:91743				2-(1,3-benzoxazol-2-ylamino)-7-phenyl-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one		MTBUYAIXSCJZNI-UHFFFAOYSA-N	C1CCC2(C1)C3=C(CC(CC3=O)C4=CC=CC=C4)NC(=N2)NC5=NC6=CC=CC=C6O5	InChI=1S/C25H24N4O2/c30-20-15-17(16-8-2-1-3-9-16)14-19-22(20)25(12-6-7-13-25)29-23(26-19)28-24-27-18-10-4-5-11-21(18)31-24/h1-5,8-11,17H,6-7,12-15H2,(H2,26,27,28,29)	412.485	C25H24N4O2				lincs	LSM-1615;	;formula	C25H24N4O2
chebi:108485				2-[acetyl(2-furanylmethyl)amino]-N-(4-chlorophenyl)-5-methyl-4-thiazolecarboxamide		InChI=1S/C18H16ClN3O3S/c1-11-16(17(24)20-14-7-5-13(19)6-8-14)21-18(26-11)22(12(2)23)10-15-4-3-9-25-15/h3-9H,10H2,1-2H3,(H,20,24)	C18H16ClN3O3S	CC1=C(N=C(S1)N(CC2=CC=CO2)C(=O)C)C(=O)NC3=CC=C(C=C3)Cl	389.858	FNJAPGWTSONLMK-UHFFFAOYSA-N				lincs	LSM-19861;	;formula	C18H16ClN3O3S
chebi:116019				1-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		AQVJCVRFMZPTMV-YZVOILCLSA-N	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN[C@H](CO2)C)C)OC)C	InChI=1S/C21H34N4O4/c1-6-9-22-21(27)24-16-7-8-17-18(10-16)29-13-15(3)23-11-14(2)19(28-5)12-25(4)20(17)26/h7-8,10,14-15,19,23H,6,9,11-13H2,1-5H3,(H2,22,24,27)/t14-,15-,19+/m0/s1	C21H34N4O4	406.520		chebi:24995		lincs	LSM-27475;	;formula	C21H34N4O4
chebi:87372				1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid		alizarin cyanin BBS free acid	1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid	InChI=1S/C14H8O14S2/c15-5-1-3(9(19)13(29(23,24)25)11(21)7(1)17)6(16)2-4(5)10(20)14(30(26,27)28)12(22)8(2)18/h17-22H,(H,23,24,25)(H,26,27,28)	Oc1c(O)c(c(O)c2C(=O)c3c(O)c(O)c(c(O)c3C(=O)c12)S(O)(=O)=O)S(O)(=O)=O	PSJDSNYTNOHIER-UHFFFAOYSA-N	464.33500	C14H8O14S2		chebi:33551	chebi:37499		reaxys	3522175;	;formula	C14H8O14S2
chebi:60440				Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d20:0/26:0)		M(IP)2C-A (C26)	inositol phosphomannosylinositol phosphoceramide A (C26)	M(IP)2C-1 (C26)	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC	inositol phosphomannosylinositol phosphoceramide A (20:0/26:0)	C64H125NO24P2	VLQPACAXEJJAOW-ARUSZGJNSA-N	(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate	1354.61710	InChI=1S/C64H125NO24P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-48(67)65-45(46(66)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)43-84-90(80,81)89-63-59(78)55(74)54(73)58(77)62(63)87-64-60(79)50(69)49(68)47(86-64)44-85-91(82,83)88-61-56(75)52(71)51(70)53(72)57(61)76/h45-47,49-64,66,68-79H,3-44H2,1-2H3,(H,65,67)(H,80,81)(H,82,83)/t45-,46+,47+,49+,50-,51-,52-,53+,54+,55+,56+,57+,58-,59+,60-,61-,62+,63+,64?/m0/s1	1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl hydrogen phosphate]		chebi:62682		pmid	12923229	18296751;	;formula	C64H125NO24P2
chebi:92059				7-hydroxy-2,3,4,5-tetrahydrobenzofuro[2,3-c]azepin-1-one		InChI=1S/C12H11NO3/c14-7-3-4-10-9(6-7)8-2-1-5-13-12(15)11(8)16-10/h3-4,6,14H,1-2,5H2,(H,13,15)	C1CC2=C(C(=O)NC1)OC3=C2C=C(C=C3)O	AACFPJSJOWQNBN-UHFFFAOYSA-N	217.221	C12H11NO3				lincs	LSM-2050;	;formula	C12H11NO3
chebi:95896				N-[[(2R,3S)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide		FWJMPRMSYCMNDB-ISCCLHIJSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)F)[C@H](C)CO	InChI=1S/C29H36FN3O5S/c1-20-17-33(21(2)19-34)29(35)26-14-23(13-12-22-8-5-4-6-9-22)16-31-28(26)38-27(20)18-32(3)39(36,37)25-11-7-10-24(30)15-25/h7,10-11,14-16,20-22,27,34H,4-6,8-9,17-19H2,1-3H3/t20-,21+,27-/m0/s1	557.679	C29H36FN3O5S		chebi:35358		lincs	LSM-7275;	;formula	C29H36FN3O5S
chebi:60937				moricizine hydrochloride		moracizine hydrochloride	4-(3-{2-[(ethoxycarbonyl)amino]-10H-phenothiazin-10-yl}-3-oxopropyl)morpholin-4-ium chloride	463.97800	GAQAKFHSULJNAK-UHFFFAOYSA-N	InChI=1S/C22H25N3O4S.ClH/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24;/h3-8,15H,2,9-14H2,1H3,(H,23,27);1H	[Cl-].CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CC[NH+]3CCOCC3)c2c1	ethyl {10-[3-(morpholin-4-yl)propanoyl]-10HH-phenothiazin-2-yl}carbamate hydrochloride	moracizine HCl	Ethmozine	ethyl 10-(beta-N-morpholinylpropionyl)phenothiazine-2-carbamate hydrochloride	moricizine HCl	C22H26ClN3O4S				cas	29560-58-5;	;kegg	D02087;	;reaxys	5212239;	;formula	C22H26ClN3O4S
chebi:110513				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]methanesulfonamide		DXACVWBRXAONJE-VGDUNAEUSA-N	InChI=1S/C19H26N2O7S/c1-29(24,25)20-12-2-3-16-14(8-12)15-9-13(27-17(11-22)19(15)28-16)10-18(23)21-4-6-26-7-5-21/h2-3,8,13,15,17,19-20,22H,4-7,9-11H2,1H3/t13-,15-,17+,19+/m0/s1	C19H26N2O7S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)N4CCOCC4	426.486		chebi:35358		lincs	LSM-21960;	;formula	C19H26N2O7S
chebi:131182				N(gamma)-nitro-L-arginine methyl ester hydrochloride		269.686	[C@@H](CCCNC(N[N+](=O)[O-])=N)(N)C(OC)=O.Cl	Arg(NO2)-OMe.HCl	C7H16ClN5O4	LNAME hydrochloride	L-NAME hydrochloride	L-NAME monohydrochloride	Methyl N5-(imino(nitroamino)methyl)-L-ornithine monohydrochloride	methyl N(gamma)-nitro-L-argininate hydrochloride	InChI=1S/C7H15N5O4.ClH/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15;/h5H,2-4,8H2,1H3,(H3,9,10,11);1H/t5-;/m0./s1	QBNXAGZYLSRPJK-JEDNCBNOSA-N	N(gamma)-nitro-L-arginine methyl ester monohydrochloride				cas	51298-62-5;	;reaxys	3744166;	;formula	C7H16ClN5O4;	;pmid	20304164	26825543
chebi:41738				2-hydroxycoelenterazine		439.46276	[H]Oc1c([H])c([H])c(c([H])c1[H])C1=C([H])N2C(=O)[C@](O[H])(N=C2C(=N1)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])c1c([H])c([H])c(O[H])c([H])c1[H]	InChI=1S/C26H21N3O4/c30-20-10-6-18(7-11-20)15-26(33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m0/s1	ULLMMKZQNNBLRN-SANMLTNESA-N	C2-HYDROXY-COELENTERAZINE	(2S)-8-benzyl-2-hydroxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(2H)-one	C26H21N3O4				pdbechem	CTZ;	;formula	C26H21N3O4
chebi:93612				6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester		RTGDFNSFWBGLEC-UHFFFAOYSA-N	C23H31NO7	CC1=C(C(=C(C2=C1COC2=O)O)CC=C(C)CCC(=O)OCCN3CCOCC3)OC	433.496	InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3				lincs	LSM-4071;	;formula	C23H31NO7
chebi:63290				Alexa Fluor 405(3-)		LOPZCNQQJHFSFH-UHFFFAOYSA-K	Alexa Fluor 405 trianion	721.66600	[O-]S(=O)(=O)c1cc(OCC(=O)N2CCC(CC2)C(=O)ON2C(=O)CCC2=O)c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O	8-[2-(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)-2-oxoethoxy]pyrene-1,3,6-trisulfonate	InChI=1S/C28H24N2O15S3/c31-23-5-6-24(32)30(23)45-28(34)14-7-9-29(10-8-14)25(33)13-44-19-11-20(46(35,36)37)16-3-4-18-22(48(41,42)43)12-21(47(38,39)40)17-2-1-15(19)26(16)27(17)18/h1-4,11-12,14H,5-10,13H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)/p-3	C28H21N2O15S3		chebi:33554		formula	C28H21N2O15S3
chebi:77504				1,3,5-octatriene		HOXGZVUCAYFWGR-UHFFFAOYSA-N	C8H12	octa-1,3,5-triene	InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3,5-8H,1,4H2,2H3	108.18090	CCC=CC=CC=C				reaxys	1733441;	;formula	C8H12
chebi:27536		chebi:13871	chebi:9868	chebi:27198	chebi:22688		undecaprenyldiphospho-N-acetyl-(N-acetyl-D-glucosaminyl)muramoyl-L-alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine		Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine	undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine	bactoprenyldiphospho-N-acetylmuramoyl-(N-acetyl-D-glucosaminyl)-L-alanyl-D-glutamyl-meso-diaminopimelyl-D-alanyl-D-alanine	C95H157N9O27P2		chebi:27194		kegg	C04933	C05899;	;formula	C95H157N9O27P2
chebi:36887				18-oxo steroid		18-oxo steroids		chebi:35789		formula	
chebi:90625				5-(5-chloro-1H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine		YFFJXGRXFASBDL-UHFFFAOYSA-N	5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine	5-(5-chloro-1H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine	274.709	C12=C(C(Cl)=CN1)C(=NC=N2)N3CC4=C(CC3)NC=N4	InChI=1S/C12H11ClN6/c13-7-3-14-11-10(7)12(18-6-17-11)19-2-1-8-9(4-19)16-5-15-8/h3,5-6H,1-2,4H2,(H,15,16)(H,14,17,18)	C12H11ClN6				drugbank	DB07585;	;pdbechem	CQW;	;pmid	18456494;	;formula	C12H11ClN6;	;reaxys	25078043
chebi:75244		chebi:31180		aklaviketone		MHAXMIHGEZOCTQ-HTAPYJJXSA-N	S-383-Y	410.37350	InChI=1S/C22H18O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,17,23,27,29H,3,8H2,1-2H3/t17-,22+/m0/s1	CC[C@@]1(O)CC(=O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC	methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate	C22H18O8		chebi:25248	chebi:25830	chebi:51286	chebi:26878		kegg	C12423;	;formula	C22H18O8;	;cas	116235-59-7;	;reaxys	4276730;	;knapsack	C00017921;	;pmid	11910122	7601857	3165374
chebi:31424				Clotiapine		Clothiapine	C18H18ClN3S	Clotiapine				cas	2058-52-8;	;kegg	D01597;	;formula	C18H18ClN3S
chebi:81751				Imazosulfuron		InChI=1S/C14H13ClN6O5S/c1-25-9-7-10(26-2)18-13(17-9)19-14(22)20-27(23,24)12-11(15)16-8-5-3-4-6-21(8)12/h3-7H,1-2H3,(H2,17,18,19,20,22)	COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(Cl)nc3ccccn23)n1	NAGRVUXEKKZNHT-UHFFFAOYSA-N	412.80800	C14H13ClN6O5S				cas	122548-33-8;	;kegg	C18443;	;formula	C14H13ClN6O5S
chebi:8690				Quadrone		CC1(C)C[C@]23[C@H]4CC(=O)[C@H]2COC(=O)[C@H]3CC[C@H]14	C15H20O3	InChI=1S/C15H20O3/c1-14(2)7-15-9-4-3-8(14)10(15)5-12(16)11(15)6-18-13(9)17/h8-11H,3-7H2,1-2H3/t8-,9+,10-,11+,15-/m0/s1	Quadrone	BBIDMUQZCCGABN-UXSWQMMLSA-N	248.318		chebi:18946		cas	66550-08-1;	;kegg	C09537;	;knapsack	C00003358;	;formula	C15H20O3
chebi:33789				tetrahydridoberyllate(2-)		VBSJAYQRMDVFJU-UHFFFAOYSA-N	BeH4	[H][Be--]([H])([H])[H]	13.04394	InChI=1S/Be.4H/q-2;;;;	tetrahydridoberyllate(2-)				gmelin	29;	;formula	BeH4
chebi:64429				chanoclavine-I aldehyde		254.32690	C16H18N2O	(2E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enal	XFKPUSAZRRAPSC-HEESEWQSSA-N	InChI=1S/C16H18N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8-9,13,15,17-18H,7H2,1-2H3/b10-6+/t13-,15-/m1/s1	CN[C@@H]1Cc2c[nH]c3cccc([C@H]1\\C=C(/C)C=O)c23		chebi:51688		reaxys	20087508;	;formula	C16H18N2O;	;pmid	21898587	21494745	20435769	20039019	20526482	20102147
chebi:50621				gamma-glutamylalanine		WQXXXVRAFAKQJM-UHFFFAOYSA-N	C8H14N2O5	218.20724	InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)	2-amino-5-[(1-carboxyethyl)amino]-5-oxopentanoic acid	CC(NC(=O)CCC(N)C(O)=O)C(O)=O	gamma-glutamylalanine		chebi:46761		beilstein	5747133;	;formula	C8H14N2O5
chebi:25164				mannobiose		C12H22O11	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11?,12+/m1/s1	GUBGYTABKSRVRQ-KWCWEWCRSA-N	4-O-beta-D-mannopyranosyl-D-mannose	342.29648	beta-D-mannopyranosyl-(1->4)-D-mannose	mannobiose	beta-D-mannopyranosyl-(1->4)-D-mannopyranose	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O				beilstein	1292743;	;cas	15548-43-3;	;pmid	24217874	8626314	23266119;	;formula	C12H22O11;	;reaxys	1292743
chebi:4940				Euphol		C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3	426.719	Euphol	InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22+,25+,26+,28-,29+,30-/m1/s1	CAHGCLMLTWQZNJ-WZLOIPHISA-N	C30H50O				cas	514-47-6;	;kegg	C08624;	;knapsack	C00003745;	;formula	C30H50O
chebi:106861				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		ZAMGSALMCFAIEX-RPQPUBLWSA-N	C31H47N3O6S	589.789	InChI=1S/C31H47N3O6S/c1-6-17-33(5)21-30-23(2)20-34(24(3)22-35)31(36)28-19-26(32-41(37,38)27-13-8-7-9-14-27)15-16-29(28)40-25(4)12-10-11-18-39-30/h7-9,13-16,19,23-25,30,32,35H,6,10-12,17-18,20-22H2,1-5H3/t23-,24+,25+,30-/m0/s1	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C		chebi:24995		lincs	LSM-18216;	;formula	C31H47N3O6S
chebi:69148				alstoumerine		[H][C@]12Cc3c(n(C)c4ccccc34)[C@]3([H])C[C@@]([H])([C@H]1CO)C(=CN23)[C@H](C)O	InChI=1S/C20H24N2O2/c1-11(24)15-9-22-18-8-14-12-5-3-4-6-17(12)21(2)20(14)19(22)7-13(15)16(18)10-23/h3-6,9,11,13,16,18-19,23-24H,7-8,10H2,1-2H3/t11-,13+,16+,18-,19-/m0/s1	324.41680	LWSDVTSJDOUAFK-MHAZOHMYSA-N	C20H24N2O2				pmid	22148233;	;formula	C20H24N2O2
chebi:9384				THTC		2-n-Tetrahydrothiophenecarboxylic acid	C5H8O2S	MZOYMQRKTJRHGJ-UHFFFAOYSA-N	OC(=O)C1CCCS1	InChI=1S/C5H8O2S/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)	132.182	THTC				kegg	C11074;	;formula	C5H8O2S
chebi:106420				4-fluoro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C27H34FN3O5	InChI=1S/C27H34FN3O5/c1-6-25(32)31-14-17(2)24(35-5)15-30(4)27(34)22-12-11-21(13-23(22)36-16-18(31)3)29-26(33)19-7-9-20(28)10-8-19/h7-13,17-18,24H,6,14-16H2,1-5H3,(H,29,33)/t17-,18+,24-/m1/s1	UMCPMTYKFZLTFT-NXMSCROESA-N	499.575	CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@@H]1C)C)OC)C		chebi:24995		lincs	LSM-17779;	;formula	C27H34FN3O5
chebi:49269				7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid		C24H36O5	7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid	InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1	7alpha,12alpha-Dihydroxy-3-oxochol-4-enoate	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O	404.53964	ZZUMXQCSMJCDDC-DFQOQHGMSA-N	7alpha,12alpha-dihydroxy-3-oxochol-4-enoic acid		chebi:47909		beilstein	3171824;	;kegg	C15568;	;formula	C24H36O5;	;lipid_maps_instance	LMST04010241
chebi:128452				1-[(1R)-1-(hydroxymethyl)-7-methoxy-1'-(phenylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-2-methoxyethanone		CFUPJBLPFAFPTJ-QHCPKHFHSA-N	463.570	COCC(=O)N1CC2(CCN(CC2)CC3=CC=CC=C3)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC	C27H33N3O4	InChI=1S/C27H33N3O4/c1-33-17-24(32)30-18-27(10-12-29(13-11-27)15-19-6-4-3-5-7-19)25-21-9-8-20(34-2)14-22(21)28-26(25)23(30)16-31/h3-9,14,23,28,31H,10-13,15-18H2,1-2H3/t23-/m0/s1				lincs	LSM-40007;	;formula	C27H33N3O4
chebi:17357		chebi:6290	chebi:21375	chebi:13158		L-rhamnonic acid		L-rhamnonic acid	C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)=O	180.15588	C6H12O6	NBFWIISVIFCMDK-QMKXCQHVSA-N	L-Rhamnonate	InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5+/m0/s1	6-deoxy-L-mannonic acid		chebi:21376		beilstein	1724577;	;cas	6422-34-0;	;kegg	C01934;	;formula	C6H12O6
chebi:124064				(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		InChI=1S/C25H33Cl2N3O3/c1-16-12-30(17(2)15-31)25(32)20-11-19(28(3)4)7-9-23(20)33-24(16)14-29(5)13-18-6-8-21(26)22(27)10-18/h6-11,16-17,24,31H,12-15H2,1-5H3/t16-,17+,24-/m0/s1	QSGCCBXTIZPHMD-SRGWNRLKSA-N	494.455	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	C25H33Cl2N3O3		chebi:23697		lincs	LSM-35506;	;formula	C25H33Cl2N3O3
chebi:89422				PC(18:4(6Z,9Z,12Z,15Z)/18:1(11Z))		1-Stearidonoyl-2-vaccenoyl-sn-glycero-3-phosphocholine	PC(18:4n3/18:1n7)	Phosphatidylcholine(36:5)	Phosphatidylcholine(18:4/18:1)	Phosphatidylcholine(18:4n3/18:1n7)	PC(36:5)	GPCho(36:5)	PC(18:4/18:1)	Phosphatidylcholine(18:4w3/18:1w7)	trimethyl(2-{[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)azanium	Lecithin	GPCho(18:4/18:1)	PC aa C36:5	780.067	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	QOXYZMOODLXNGF-DEURNQBTSA-N	C44H78NO8P	InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,26,28,42H,6-7,9,11-13,15,18,21,23-25,27,29-41H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,28-26-/t42-/m1/s1	GPCho(18:4w3/18:1w7)	PC(18:4w3/18:1w7)	GPCho(18:4n3/18:1n7)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08235;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H78NO8P
chebi:64703				p-aminohippurate		193.17940	4-aminohippurate	C9H9N2O3	N-(p-Aminobenzoyl)aminoacetate	[(4-aminobenzoyl)amino]acetate	Nc1ccc(cc1)C(=O)NCC([O-])=O	InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)/p-1	4-aminohippurate(1-)	Aminohippurate	para-Aminohippurate	HSMNQINEKMPTIC-UHFFFAOYSA-M		chebi:132966		hmdb	HMDB01867;	;pmid	21697612	21749320	22108572	22552935	21690200;	;formula	C9H9N2O3;	;reaxys	5953141
chebi:122274				N-[3-(dimethylamino)propyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]acetamide		InChI=1S/C20H32N4O4/c1-24(2)10-4-9-22-19(26)12-16-6-7-17(18(14-25)28-16)23-20(27)11-15-5-3-8-21-13-15/h3,5,8,13,16-18,25H,4,6-7,9-12,14H2,1-2H3,(H,22,26)(H,23,27)/t16-,17-,18+/m0/s1	IHGRXRHOBYYXJU-OKZBNKHCSA-N	392.493	CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]([C@H](O1)CO)NC(=O)CC2=CN=CC=C2	C20H32N4O4				lincs	LSM-33717;	;formula	C20H32N4O4
chebi:67753				Trigoxyphin F		734.78540	[H][C@]12OC3(O[C@]1([C@@H](O)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@]21[H])C(C)=C)c1ccccc1	UAEKMRUKSIVWTE-XNFYJXMLSA-N	C40H46O13	InChI=1S/C40H46O13/c1-20(2)38-30(44)22(4)39-28-19-21(3)31(47-23(5)41)37(28,46)35(49-25(7)43)36(8,51-34(45)26-15-11-9-12-16-26)32(48-24(6)42)29(39)33(38)50-40(52-38,53-39)27-17-13-10-14-18-27/h9-18,21-22,28-33,35,44,46H,1,19H2,2-8H3/t21-,22+,28+,29-,30-,31-,32-,33+,35+,36+,37+,38-,39-,40?/m0/s1				pmid	21520897;	;formula	C40H46O13
chebi:120397				2-(4-ethoxyanilino)-1-(4-methylphenyl)ethanone		DKRCRVBNRGEYMS-UHFFFAOYSA-N	269.339	InChI=1S/C17H19NO2/c1-3-20-16-10-8-15(9-11-16)18-12-17(19)14-6-4-13(2)5-7-14/h4-11,18H,3,12H2,1-2H3	C17H19NO2	CCOC1=CC=C(C=C1)NCC(=O)C2=CC=C(C=C2)C		chebi:76224		lincs	LSM-31840;	;formula	C17H19NO2
chebi:109509				4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]-N-(3-ethylphenyl)benzamide		405.471	CCC1=CC(=CC=C1)NC(=O)C2=CC=C(C=C2)CN3C(=O)C4=C(C=CS4)NC3=O	QRJDWTDZHJTIFG-UHFFFAOYSA-N	InChI=1S/C22H19N3O3S/c1-2-14-4-3-5-17(12-14)23-20(26)16-8-6-15(7-9-16)13-25-21(27)19-18(10-11-29-19)24-22(25)28/h3-12H,2,13H2,1H3,(H,23,26)(H,24,28)	C22H19N3O3S		chebi:22702		lincs	LSM-20907;	;formula	C22H19N3O3S
chebi:112859				6-ethyl-3-[[[1-(2-furanylmethyl)-5-tetrazolyl]methyl-(phenylmethyl)amino]methyl]-1H-quinolin-2-one		CCC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=CC=C3)CC4=NN=NN4CC5=CC=CO5	JINCUPVACKAPQS-UHFFFAOYSA-N	C26H26N6O2	InChI=1S/C26H26N6O2/c1-2-19-10-11-24-21(13-19)14-22(26(33)27-24)16-31(15-20-7-4-3-5-8-20)18-25-28-29-30-32(25)17-23-9-6-12-34-23/h3-14H,2,15-18H2,1H3,(H,27,33)	454.525				lincs	LSM-24269;	;formula	C26H26N6O2
chebi:68891				Grahamine B, (rel)-		rel-2-{[(3alpha-hydroxytropo-6betalpha-yl)oxy]carbonyl}-2-methyl-3-{[((6betalpha-tigloyloxy)-3alpha-yl)oxy]-carbonyl}-4-phenylcyclobutanecarboxylic acid	C35H46N2O9	InChI=1S/C35H46N2O9/c1-6-18(2)32(41)45-26-15-21-13-23(17-25(26)37(21)5)44-33(42)30-28(19-10-8-7-9-11-19)29(31(39)40)35(30,3)34(43)46-27-14-20-12-22(38)16-24(27)36(20)4/h6-11,20-30,38H,12-17H2,1-5H3,(H,39,40)/b18-6+/t20-,21-,22+,23-,24+,25+,26+,27+,28?,29?,30?,35?/m0/s1	638.74770	[H][C@]12C[C@@H](O)C[C@]([H])([C@@H](C1)OC(=O)C1(C)C(C(C1C(=O)O[C@H]1C[C@@]3([H])C[C@@H](OC(=O)C(\\C)=C\\C)[C@@]([H])(C1)N3C)c1ccccc1)C(O)=O)N2C	BUFUGHAGZDAHJK-QZVIGNIISA-N				pmid	22047009;	;formula	C35H46N2O9
chebi:16303		chebi:21190	chebi:6153		3-amino-L-alanine		Dpr	104.10790	InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1	(2S)-2,3-diaminopropanoic acid	L-2,3-Diaminopropionic acid	3-amino-L-alanine	C3H8N2O2	L-2,3-Diaminopropionate	L-2,3-Diaminopropanoic acid	NC[C@H](N)C(O)=O	PECYZEOJVXMISF-REOHCLBHSA-N	L-2,3-Diaminopropanoate		chebi:83822	chebi:18383		wikipedia	2\,3-diaminopropionate;	;pdbechem	DPP;	;kegg	C03401;	;formula	C3H8N2O2;	;cas	4033-39-0;	;reaxys	1721400;	;pmid	22182933
chebi:124567				1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C28H36F3N5O5	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	InChI=1S/C28H36F3N5O5/c1-16(2)32-27(40)35(5)14-24-17(3)13-36(18(4)15-37)25(38)22-12-21(10-11-23(22)41-24)34-26(39)33-20-8-6-19(7-9-20)28(29,30)31/h6-12,16-18,24,37H,13-15H2,1-5H3,(H,32,40)(H2,33,34,39)/t17-,18+,24+/m1/s1	579.612	GUUFQQDCAZBWHX-YTZAWJCFSA-N				lincs	LSM-36009;	;formula	C28H36F3N5O5
chebi:112083				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		InChI=1S/C28H36N4O5S2/c1-19-6-9-23(10-7-19)39(34,35)30-22-8-11-25-24(14-22)28(33)31(4)16-26(36-5)20(2)15-32(21(3)18-37-25)17-27-29-12-13-38-27/h6-14,20-21,26,30H,15-18H2,1-5H3/t20-,21+,26+/m0/s1	PEPLWFCUXOTHLS-LZCXECNNSA-N	572.742	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4	C28H36N4O5S2		chebi:24995		lincs	LSM-23496;	;formula	C28H36N4O5S2
chebi:128178				N-[(3R,9S,10R)-9-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		656.778	InChI=1S/C33H51F3N4O6/c1-22-19-40(23(2)21-41)31(43)27-18-26(37-30(42)15-16-33(34,35)36)13-14-28(27)46-24(3)10-8-9-17-45-29(22)20-39(4)32(44)38-25-11-6-5-7-12-25/h13-14,18,22-25,29,41H,5-12,15-17,19-21H2,1-4H3,(H,37,42)(H,38,44)/t22-,23-,24-,29-/m1/s1	C33H51F3N4O6	VCBFKXUOUMVBRD-RWJVBYDYSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3		chebi:24995		lincs	LSM-39733;	;formula	C33H51F3N4O6
chebi:118139				N-[2-[(2R,5S,6S)-5-acetamido-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide		GIRVAELHWNMQPN-FRRDWIJNSA-N	284.352	InChI=1S/C14H24N2O4/c1-9(18)16-12-5-4-11(20-13(12)8-17)6-7-15-14(19)10-2-3-10/h10-13,17H,2-8H2,1H3,(H,15,19)(H,16,18)/t11-,12+,13-/m1/s1	C14H24N2O4	CC(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CCNC(=O)C2CC2				lincs	LSM-29588;	;formula	C14H24N2O4
chebi:84635				N(2),N(2)-dimethyl-cGMP		9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-(dimethylamino)-1,9-dihydro-6H-purin-6-one	InChI=1S/C12H16N5O7P/c1-16(2)12-14-9-6(10(19)15-12)13-4-17(9)11-7(18)8-5(23-11)3-22-25(20,21)24-8/h4-5,7-8,11,18H,3H2,1-2H3,(H,20,21)(H,14,15,19)/t5-,7-,8-,11-/m1/s1	N(2),N(2)-dimethylguanosine 3',5'-cyclic phosphate	373.25850	C12H16N5O7P	CN(C)c1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O	N(2),N(2)-dimethylguanosine 3',5'-cyclic monophosphate	N(2),N(2)-dimethyl-cyclic GMP	NMXCCGWKPSXTTK-IOSLPCCCSA-N	N(2),N(2)-dimethyl-3',5'-cyclic-GMP	N(2),N(2)-Me2-cGMP	2-DM-cGMP		chebi:19834		pmid	24605759;	;formula	C12H16N5O7P
chebi:28493		chebi:23575	chebi:4348		decanoyl-CoA		capryl-CoA	Decanoyl-CoA	CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(decanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)	C10:0-CoA	Coenzyme A, S-decanoate	10:0-CoA	CNKJPHSEFDPYDB-HSJNEKGZSA-N	Decanoyl-coenzyme A	C31H54N7O17P3S	capryl-coenzyme A	921.78472	InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26+,30-/m1/s1		chebi:61907		kegg	C05274;	;hmdb	HMDB06404;	;formula	C31H54N7O17P3S;	;lipid_maps_instance	LMFA07050022;	;cas	1264-57-9;	;pmid	1422210	21175	3729425	4147365	2178686;	;reaxys	8033370
chebi:30460				tellanide		VTLHPSMQDDEFRU-UHFFFAOYSA-M	[TeH](-)	HTe	tellanide	hydrogen(tellanide)(1-)	Tellurium hydride anion	[Te-][H]	InChI=1S/H2Te/h1H2/p-1	128.60794	HTe(-)				gmelin	1407875;	;formula	HTe
chebi:31234				Arginine glutamate		2-amino-5-guanidino-pentanoic acid	2-amino-5-(diaminomethylideneamino)pentanoic acid	L-Arginine L-glutamate	Arginine glutamate	2-aminopentanedioic acid	2-aminoglutaric acid	C6H14N4O2.C5H9NO4				cas	4320-30-3;	;kegg	D02397;	;formula	C6H14N4O2.C5H9NO4
chebi:39381				(Z)-buprofezin		PRLVTUNWOQKEAI-VKAVYKQESA-N	305.43944	CC(C)N1C(=O)N(CS\\C1=N/C(C)(C)C)c1ccccc1	InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14-	(2Z)-2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one	(2Z)-2-(tert-butylimino)-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4-one	C16H23N3OS		chebi:3218		beilstein	8625926;	;cas	69327-76-0;	;kegg	C10912;	;formula	C16H23N3OS
chebi:117777				3-cyclohexyl-1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	560.770	InChI=1S/C31H52N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h15-16,18,22-25,29,36H,7-14,17,19-21H2,1-6H3,(H,32,38)/t22-,23-,24-,29-/m0/s1	YZLWJGCKUGDXHR-UITIVDIESA-N	C31H52N4O5		chebi:24995		lincs	LSM-29226;	;formula	C31H52N4O5
chebi:18067		chebi:14833	chebi:8181	chebi:11611	chebi:26105	chebi:45148		phylloquinone		phylloquinone	Phylloquinone	2-Methyl-3-phytyl-1,4-naphthochinon	Phytonadionum	alpha-phylloquinone	2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione	Phytomenadione	Phytylmenadione	phytomenadionum	2-Methyl-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone	3-Phytylmenadione	trans-Phylloquinone	InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1	PHYLLOQUINONE	2-Methyl-3-phytyl-1,4-naphthoquinone	Phytonadione	C31H46O2	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=O	Phyllochinon	fitomenadiona	Vitamin K1	2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione	MBWXNTAXLNYFJB-NKFFZRIASA-N	450.69570	Phyllochinonum		chebi:26106		wikipedia	Phytonadione;	;pdbechem	PQN;	;kegg	D00148	C02059;	;hmdb	HMDB03555;	;formula	C31H46O2;	;cas	84-80-0;	;drugbank	DB01022;	;pmid	11003724	21844348	19996170	19588895	21914559	15686525	21645693	21169510;	;knapsack	C00002868;	;reaxys	2568816
chebi:72494				Dnp-Nor-Gln		CCC[C@H](Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O	InChI=1S/C16H21N5O8/c1-2-3-11(15(23)19-12(16(24)25)6-7-14(17)22)18-10-5-4-9(20(26)27)8-13(10)21(28)29/h4-5,8,11-12,18H,2-3,6-7H2,1H3,(H2,17,22)(H,19,23)(H,24,25)/t11-,12-/m0/s1	N-(2,4-dinitrophenyl)-L-norvalyl-L-glutamine	411.36660	DNP-Nor	C16H21N5O8	YHBIUNYOPJFAON-RYUDHWBXSA-N		chebi:46761		pmid	22877585;	;formula	C16H21N5O8
chebi:79004				(17R)-17-hydroxystearic acid		InChI=1S/C18H36O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1	(17R)-17-hydroxyoctadecanoic acid	CKGPXFKOAGKQDN-QGZVFWFLSA-N	300.47660	C18H36O3	C[C@@H](O)CCCCCCCCCCCCCCCC(O)=O		chebi:15904	chebi:78954		cas	35433-70-6;	;reaxys	7905522;	;formula	C18H36O3
chebi:81890				Landomycin H		C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)Oc1cccc2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12	452.45330	C25H24O8	InChI=1S/C25H24O8/c1-10-6-12-8-15(27)21-22(19(12)14(26)7-10)24(30)13-4-3-5-17(20(13)25(21)31)33-18-9-16(28)23(29)11(2)32-18/h3-7,11,15-16,18,23,26-29H,8-9H2,1-2H3/t11-,15-,16-,18+,23-/m1/s1	KQMFSFYTGVMRPL-PJLSVRSMSA-N		chebi:22580		kegg	C18683;	;formula	C25H24O8
chebi:7438		chebi:105684		N-methylformamide		N-Monomethylformamide	HCONHCH3	Methylformamide	[H]C(=O)NC	59.06720	C2H5NO	N-methylformamide	InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)	N-Methylformamide	Monomethylformamide	NMF	ATHHXGZTWNVVOU-UHFFFAOYSA-N	N-Methyl-formamide		chebi:24079		wikipedia	N-Methylformamide;	;beilstein	1098352;	;kegg	C11489;	;hmdb	HMDB01122;	;gmelin	917;	;formula	C2H5NO;	;cas	123-39-7;	;pmid	24473177	3712373	19634900;	;reaxys	1098352
chebi:94223				4-[3-(2-furanylmethyl)-4-oxo-2-thiazolidinyl]-N-(3-propan-2-yloxypropyl)benzamide		CC(C)OCCCNC(=O)C1=CC=C(C=C1)C2N(C(=O)CS2)CC3=CC=CO3	402.509	C21H26N2O4S	SQSIQSMFTVZXCW-UHFFFAOYSA-N	InChI=1S/C21H26N2O4S/c1-15(2)26-12-4-10-22-20(25)16-6-8-17(9-7-16)21-23(19(24)14-28-21)13-18-5-3-11-27-18/h3,5-9,11,15,21H,4,10,12-14H2,1-2H3,(H,22,25)		chebi:22702		lincs	LSM-4846;	;formula	C21H26N2O4S
chebi:73865				1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3- phosphocholine		836.17210	InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,35,37,46H,6-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b16-14-,22-20-,25-24-,31-29-,37-35-/t46-/m1/s1	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	phosphatidylcholine(18:0/22:5(4Z,7Z,10Z,13Z,16Z))	PC 18:0/22:5(4Z,7Z,10Z,13Z,16Z)	GPCho(18:0/22:5(4Z,7Z,10Z,13Z,16Z))	PC(18:0/22:5(4Z,7Z,10Z,13Z,16Z))	GLPAGCOJQYNMCC-NEEAVLKMSA-N	1-Stearoyl-2-docosapentaenoyl-sn-glycero-3-phosphocholine	(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	GPCho 18:0/22:5(4Z,7Z,10Z,13Z,16Z)	C48H86NO8P	1-Stearoyl-2-osbondoyl-sn-glycero-3-phosphocholine		chebi:90462		hmdb	HMDB08055;	;formula	C48H86NO8P;	;lipid_maps_instance	LMGP01010816
chebi:62656				alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer		alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	C65H112N3O36R	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	1511.58330	alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer	(Gal)2 (GalNAc)1 (Glc)1 (GlcNAc)1 (LFuc)2 (Cer)1	GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer		chebi:24121	chebi:36640		kegg	G00043;	;pmid	3392043	1373469;	;formula	C65H112N3O36R
chebi:17093		chebi:13713	chebi:2409		acetyl-[acyl-carrier protein]		CC(=O)S[*]	C2H3OSR	Acetyl-[acyl-carrier protein]	75.11000		chebi:16018		kegg	C03939;	;formula	C2H3OSR
chebi:93414				N,N-diethyl-2-[4-(phenylmethyl)phenoxy]ethanamine		283.409	NFIXBCVWIPOYCD-UHFFFAOYSA-N	CCN(CC)CCOC1=CC=C(C=C1)CC2=CC=CC=C2	C19H25NO	InChI=1S/C19H25NO/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3				lincs	LSM-3805;	;formula	C19H25NO
chebi:97073				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(3-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(4-morpholinyl)propyl]acetamide		541.660	KOAYSPOFMXWQDS-VSYWRSJOSA-N	C25H39N3O8S	InChI=1S/C25H39N3O8S/c1-33-20-4-2-5-22(14-20)37(31,32)28-16-19(29)17-35-18-24-23(28)7-6-21(36-24)15-25(30)26-8-3-9-27-10-12-34-13-11-27/h2,4-5,14,19,21,23-24,29H,3,6-13,15-18H2,1H3,(H,26,30)/t19-,21+,23+,24-/m0/s1	COC1=CC(=CC=C1)S(=O)(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)NCCCN4CCOCC4)O		chebi:35358		lincs	LSM-8452;	;formula	C25H39N3O8S
chebi:128312				(4R,7S)-4-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		386.489	CC(C)C[C@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2	XBRFMSFVCPUMGC-ROUUACIJSA-N	InChI=1S/C21H30N4O3/c1-15(2)10-18-13-28-14-19-12-25(24-23-19)9-8-17(21(26)22-18)11-16-4-6-20(27-3)7-5-16/h4-7,12,15,17-18H,8-11,13-14H2,1-3H3,(H,22,26)/t17-,18-/m0/s1	C21H30N4O3		chebi:24995		lincs	LSM-39867;	;formula	C21H30N4O3
chebi:20480				4-thiouridine		InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)/t4-,6-,7-,8-/m1/s1	260.26700	s4u	C9H12N2O5S	1-(beta-D-ribofuranosyl)-4-thioxo-3,4-dihydropyrimidin-2(1H)-one	thiouridine	1-beta-D-ribofuranosyl-4-thiouracil	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=S)[nH]c1=O	ZLOIGESWDJYCTF-XVFCMESISA-N		chebi:26978		cas	13957-31-8;	;reaxys	28750;	;formula	C9H12N2O5S
chebi:92718				5-[(3-formyl-2-hydroxy-4-methoxy-6-methylphenyl)-oxomethoxy]-2-hydroxy-3,6-dimethylbenzoic acid		374.342	C19H18O8	IGTAVCGEZLIHKG-UHFFFAOYSA-N	CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)O)C(=O)O)C)O)C=O)OC	InChI=1S/C19H18O8/c1-8-5-13(26-4)11(7-20)17(22)14(8)19(25)27-12-6-9(2)16(21)15(10(12)3)18(23)24/h5-7,21-22H,1-4H3,(H,23,24)				lincs	LSM-2903;	;formula	C19H18O8
chebi:81466				5-Deoxystrigol		InChI=1S/C19H22O5/c1-10-7-14(23-17(10)20)22-9-13-12-8-11-5-4-6-19(2,3)15(11)16(12)24-18(13)21/h7,9,12,14,16H,4-6,8H2,1-3H3/b13-9+/t12-,14-,16+/m1/s1	QXTUQXRFEBHUBA-DYLOANJQSA-N	C19H22O5	330.37500	CC1=C[C@H](O\\C=C2/[C@H]3CC4=C([C@H]3OC2=O)C(C)(C)CCC4)OC1=O		chebi:68487		kegg	C18037;	;formula	C19H22O5
chebi:128306				[(1R,2aS,8bS)-2-(benzenesulfonyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol		LAXPPDRCOQDHEG-IKGGRYGDSA-N	C17H18N2O3S	InChI=1S/C17H18N2O3S/c20-11-16-17-13-8-4-5-9-14(13)18-10-15(17)19(16)23(21,22)12-6-2-1-3-7-12/h1-9,15-18,20H,10-11H2/t15-,16+,17+/m1/s1	C1[C@@H]2[C@@H]([C@@H](N2S(=O)(=O)C3=CC=CC=C3)CO)C4=CC=CC=C4N1	330.403				lincs	LSM-39861;	;formula	C17H18N2O3S
chebi:117384				2-[(1S,3S,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		InChI=1S/C27H40N4O5/c32-17-24-26-22(15-20(35-24)16-25(33)28-10-13-31-11-4-1-5-12-31)21-14-19(8-9-23(21)36-26)30-27(34)29-18-6-2-3-7-18/h8-9,14,18,20,22,24,26,32H,1-7,10-13,15-17H2,(H,28,33)(H2,29,30,34)/t20-,22+,24-,26-/m0/s1	C27H40N4O5	500.631	C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5	GOWTXMJXNJEOKH-YXOQKGKWSA-N				lincs	LSM-28833;	;formula	C27H40N4O5
chebi:96560				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3CC3)N=N2)[C@H](C)CO	InChI=1S/C20H33N5O4/c1-14-9-25(15(2)12-26)19(27)5-4-8-24-10-17(21-22-24)13-29-18(14)11-23(3)20(28)16-6-7-16/h10,14-16,18,26H,4-9,11-13H2,1-3H3/t14-,15-,18-/m1/s1	C20H33N5O4	407.508	HEIBNMHSSNMFIU-IIDMSEBBSA-N		chebi:24995		lincs	LSM-7939;	;formula	C20H33N5O4
chebi:30977				thiirane		VOVUARRWDCVURC-UHFFFAOYSA-N	thiirane	ethylene sulfide	C1CS1	2,3-dihydrothiirene	60.11916	InChI=1S/C2H4S/c1-2-3-1/h1-2H2	C2H4S	Thiirane	thiacyclopropane	ethylene sulphide				cas	420-12-2;	;beilstein	102379;	;kegg	C19419;	;gmelin	1278;	;formula	C2H4S
chebi:15665		chebi:20418	chebi:1873	chebi:12013		(4-hydroxyphenyl)acetaldehyde oxime		151.16260	para-hydroxyphenylacetaldoxime	InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2	[H]C(Cc1ccc(O)cc1)=NO	C8H9NO2	TVXJJNJGTDWFLD-UHFFFAOYSA-N	4-Hydroxyphenylacetaldehyde oxime	4-hydroxybenzeneacetaldehyde, oxime	(4-hydroxyphenyl)acetaldehyde oxime	4-Hydroxyphenylacetaldoxime	4-hydroxyphenylacetaldehyde oxime		chebi:24731		cas	23745-82-6;	;kegg	C05602;	;formula	C8H9NO2
chebi:107541				4-(1-azepanyl)-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine		MNWXQCNWVLHIEE-UHFFFAOYSA-N	InChI=1S/C15H20N8O2/c16-21-14-18-13(17-11-5-7-12(8-6-11)23(24)25)19-15(20-14)22-9-3-1-2-4-10-22/h5-8H,1-4,9-10,16H2,(H2,17,18,19,20,21)	344.372	C15H20N8O2	C1CCCN(CC1)C2=NC(=NC(=N2)NN)NC3=CC=C(C=C3)[N+](=O)[O-]				lincs	LSM-18897;	;formula	C15H20N8O2
chebi:74737				1-methyl-pyrazole-5-carboxylic acid		InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)	Cn1nccc1C(O)=O	JREJQAWGQCMSIY-UHFFFAOYSA-N	126.11330	1-methyl-1H-pyrazole-5-carboxylic acid	C5H6N2O2		chebi:25384		reaxys	120483;	;formula	C5H6N2O2
chebi:61828				5alpha-cholest-8(14)-en-3beta,15beta-diol		(3beta,5alpha,15beta)-cholest-8(14)-ene-3,15-diol	5alpha-cholest-8(14)-en-3beta,15beta-diol	3beta,15beta-dihydroxy-5alpha-cholest-8(14)-ene	[H][C@@]12CCC3=C4[C@H](O)C[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2	KKIKOXDIBFWEEX-JLKOBJEXSA-N	402.65290	InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-20,22-24,28-29H,6-16H2,1-5H3/t18-,19+,20+,22+,23-,24-,26+,27-/m1/s1	C27H46O2		chebi:36836		pmid	16341241;	;formula	C27H46O2;	;reaxys	9235821
chebi:131856				3,5-dimethylorsellinate		C10H11O4	C=1(C(=C(C(=C(C1C)O)C(=O)[O-])C)C)O	195.192	InChI=1S/C10H12O4/c1-4-5(2)8(11)6(3)9(12)7(4)10(13)14/h11-12H,1-3H3,(H,13,14)/p-1	NZGSNQJCTOMELT-UHFFFAOYSA-M	3,5-dimethylorsellinate	2,4-dihydroxy-3,5,6-trimethylbenzoate		chebi:36084		pmid	23116177	25216349;	;formula	C10H11O4
chebi:119284				LSM-30733		600.730	InChI=1S/C33H36N4O5S/c1-22-18-37(23(2)20-38)33(39)32-31(28-11-7-8-12-29(28)36(32)4)27-10-6-5-9-25(27)21-42-30(22)19-35(3)43(40,41)26-15-13-24(17-34)14-16-26/h5-16,22-23,30,38H,18-21H2,1-4H3/t22-,23-,30+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C#N)C5=CC=CC=C5N2C)[C@H](C)CO	C33H36N4O5S	JOGVUONFALHXEE-JWUQWVJQSA-N		chebi:46867		lincs	LSM-30733;	;formula	C33H36N4O5S
chebi:92878				6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-pyridinylmethyl)-4-quinazolinamine		InChI=1S/C22H18N4O2/c1-2-15(12-23-7-1)13-24-22-18-10-16(3-5-19(18)25-14-26-22)17-4-6-20-21(11-17)28-9-8-27-20/h1-7,10-12,14H,8-9,13H2,(H,24,25,26)	C22H18N4O2	370.405	JEBBAUQIOXUGTI-UHFFFAOYSA-N	C1COC2=C(O1)C=CC(=C2)C3=CC4=C(C=C3)N=CN=C4NCC5=CN=CC=C5				lincs	LSM-3114;	;formula	C22H18N4O2
chebi:106608				N-[(5S,6R,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		VIFILZSBWJHORO-DRSNIGMVSA-N	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)CC3CC3)C)OC)C	459.579	InChI=1S/C25H37N3O5/c1-6-23(29)26-19-9-10-20-21(12-19)33-15-17(3)28(24(30)11-18-7-8-18)13-16(2)22(32-5)14-27(4)25(20)31/h9-10,12,16-18,22H,6-8,11,13-15H2,1-5H3,(H,26,29)/t16-,17-,22-/m1/s1	C25H37N3O5		chebi:24995		lincs	LSM-17966;	;formula	C25H37N3O5
chebi:128451				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		519.612	InChI=1S/C25H33N3O7S/c1-16-11-28(17(2)14-29)25(30)20-10-19(26-36(4,31)32)6-8-21(20)35-24(16)13-27(3)12-18-5-7-22-23(9-18)34-15-33-22/h5-10,16-17,24,26,29H,11-15H2,1-4H3/t16-,17-,24-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	BIPWQDPXNYPYPT-HOZJOUCCSA-N	C25H33N3O7S		chebi:35358		lincs	LSM-40006;	;formula	C25H33N3O7S
chebi:79328				glucocapparin		UBTOEGCOMHAXGV-VECAIYLJSA-N	InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/b9-3-/t4-,5-,6+,7-,8+/m1/s1	C8H15NO9S2	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/C	333.339	Methyl glucosinolate	1-S-[(1Z)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose		chebi:79327		kegg	C08404;	;hmdb	HMDB38429;	;formula	C8H15NO9S2;	;cas	497-77-8;	;pmid	21436235	24276006	24307123;	;knapsack	C00001465;	;reaxys	40997
chebi:62849				16-estratetraen-3-ol		estra-1,3,5(10),16-tetraen-3-ol	254.36670	[H][C@]12CC[C@]3(C)C=CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21	CRMOMCHYBNOFIV-BDXSIMOUSA-N	C18H22O	InChI=1S/C18H22O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h2,5,7,9,11,15-17,19H,3-4,6,8,10H2,1H3/t15-,16-,17+,18+/m1/s1	oestra-1,3,5(10),16-tetraen-3-ol				cas	1150-90-9;	;pmid	11812141;	;formula	C18H22O;	;reaxys	3208540
chebi:90441				WIN 18446		N,N'-octamethylenebis(2,2-dichloro-N-ethylacetamide)	Win-18446	N,N'-bis(dichloroacetyl)-1,8-octamethylenediamine	N,N'-octamethylenebis(2,2-dichloroacetamide)	InChI=1S/C12H20Cl4N2O2/c13-9(14)11(19)17-7-5-3-1-2-4-6-8-18-12(20)10(15)16/h9-10H,1-8H2,(H,17,19)(H,18,20)	Fertilysine	N,N'-octane-1,8-diylbis(2,2-dichloroacetamide)	N,N'-bis(dichloracetyl)-1,8-octanediamine	N,N'-1,8-Octanediylbis(2,2-dichloroacetamide)	C12H20Cl4N2O2	WIN18446	FAOMZVDZARKPFJ-UHFFFAOYSA-N	ClC(C(NCCCCCCCCNC(C(Cl)Cl)=O)=O)Cl	366.112	N,N'-bis(dichloroacetyl)-1,8-diaminooctane	Fertilysin	WIN 18,446		chebi:37622		cas	1477-57-2;	;patent	US3143566;	;reaxys	2136774;	;formula	C12H20Cl4N2O2;	;pmid	3970137	6260633	8563190	14599310
chebi:115504				4-(4-ethoxycarbonylanilino)-2-quinazolinecarboxylic acid ethyl ester		SJNMMVLVXJMMGZ-UHFFFAOYSA-N	C20H19N3O4	CCOC(=O)C1=CC=C(C=C1)NC2=NC(=NC3=CC=CC=C32)C(=O)OCC	InChI=1S/C20H19N3O4/c1-3-26-19(24)13-9-11-14(12-10-13)21-17-15-7-5-6-8-16(15)22-18(23-17)20(25)27-4-2/h5-12H,3-4H2,1-2H3,(H,21,22,23)	365.383				lincs	LSM-26961;	;formula	C20H19N3O4
chebi:62601				2-O-(alpha-D-glucopyranosyl)-3-O-phospho-D-glyceric acid		(2R)-2-(alpha-D-glucopyranosyloxy)-3-(phosphonooxy)propanoic acid	2-(alpha-D-glucosyl)-3-phospho-D-glyceric acid	2-O-(alpha-D-glucosyl)-3-O-phospho-D-glyceric acid	C9H17O12P	348.19780	OC[C@H]1O[C@H](O[C@H](COP(O)(O)=O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	RJDBNSZFZDWPFL-CECBSOHTSA-N	2-(alpha-D-glucopyranosyl)-3-phospho-D-glyceric acid	InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,4-,5-,6+,7-,9-/m1/s1		chebi:22390	chebi:36952		pmid	16428406	18221489;	;formula	C9H17O12P
chebi:53751				linolenic acid anilide		aniline linolenate	linolenic anilide	linolenoylanilide	353.54080	HZKAKOYDAZMSSR-PDBXOOCHSA-N	alpha-linolenic acid anilide	InChI=1S/C24H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h3-4,6-7,9-10,16-18,20-21H,2,5,8,11-15,19,22H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-	(9Z,12Z,15Z)-N-phenyloctadeca-9,12,15-trienamide	all-cis-9,12,15-N-phenyloctadecatrieneamide	C24H35NO	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)Nc1ccccc1	alpha-linolenic anilide		chebi:13248	chebi:29348		beilstein	6340133;	;reaxys	6340133;	;formula	C24H35NO;	;pmid	8151627	11304127
chebi:2685				Amprotropine		307.428	ORXLOAFNULMXBG-UHFFFAOYSA-N	C16H25NO3	Amprotropine	CCN(CC)CC(C)(C)COC(=O)C(CO)c1ccccc1	InChI=1S/C18H29NO3/c1-5-19(6-2)13-18(3,4)14-22-17(21)16(12-20)15-10-8-7-9-11-15/h7-11,16,20H,5-6,12-14H2,1-4H3		chebi:25384		cas	148-32-3;	;kegg	C11760;	;formula	C16H25NO3
chebi:10138				[6]-Shogaol		InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7+	CCCCC\\C=C\\C(=O)CCc1ccc(O)c(OC)c1	276.371	OQWKEEOHDMUXEO-BQYQJAHWSA-N	[6]-Shogaol	C17H24O3		chebi:51689	chebi:25235		cas	555-66-8;	;kegg	C10494;	;knapsack	C00002774;	;formula	C17H24O3
chebi:84228				2,4,4-trimethylpentane-1,3-diyl bis(2-methylpropanoate)		2,4,4-trimethylpentane-1,3-diyl bis(2-methylpropanoate)	286.40700	2,4,4-trimethylpentane-1,3-diol diisobutyrate	InChI=1S/C16H30O4/c1-10(2)14(17)19-9-12(5)13(16(6,7)8)20-15(18)11(3)4/h10-13H,9H2,1-8H3	C16H30O4	PXNPSORLYYNBLA-UHFFFAOYSA-N	CC(C)C(=O)OCC(C)C(OC(=O)C(C)C)C(C)(C)C				reaxys	11250327;	;formula	C16H30O4;	;pmid	25518943
chebi:70529				methyl kulonate		Methyl(13alpha,14beta,16beta,17alpha)-16-hydroxy-3-oxolanosta-7,24-dien-21-oate	484.71040	ZLOYHDGVJFCYJK-RLIKWOGQSA-N	C31H48O4	InChI=1S/C31H48O4/c1-19(2)10-9-11-20(27(34)35-8)26-23(32)18-31(7)22-12-13-24-28(3,4)25(33)15-16-29(24,5)21(22)14-17-30(26,31)6/h10,12,20-21,23-24,26,32H,9,11,13-18H2,1-8H3/t20-,21+,23+,24+,26-,29-,30+,31-/m1/s1	[H][C@]12CC[C@@]3(C)[C@@]([H])([C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C)[C@@H](CCC=C(C)C)C(=O)OC				pmid	20961091;	;formula	C31H48O4
chebi:99910				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-1-propyl-7-(5-pyrimidinyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester		384.430	InChI=1S/C20H24N4O4/c1-3-6-23-17-14(15(10-25)18(23)20(27)28-2)9-24-16(17)5-4-13(19(24)26)12-7-21-11-22-8-12/h4-5,7-8,11,14-15,17-18,25H,3,6,9-10H2,1-2H3/t14-,15-,17+,18-/m0/s1	XIODHUUFDRNNKZ-ONIAQPFYSA-N	CCCN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CN=CN=C4)[C@@H]([C@H]1C(=O)OC)CO	C20H24N4O4		chebi:46874		lincs	LSM-11289;	;formula	C20H24N4O4
chebi:106086				(2S,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		372.258	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CNC)Br)[C@H](C)CO	C15H22BrN3O3	WOUSVQRWYFHTGE-OPQQBVKSSA-N	InChI=1S/C15H22BrN3O3/c1-9-7-19(10(2)8-20)15(21)12-4-11(16)5-18-14(12)22-13(9)6-17-3/h4-5,9-10,13,17,20H,6-8H2,1-3H3/t9-,10+,13+/m0/s1		chebi:35618		lincs	LSM-17447;	;formula	C15H22BrN3O3
chebi:95467				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		HJQSQTAMFLANGO-NEFBLYCDSA-N	C1C[C@@H]2[C@H](COC[C@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@H]1CC(=O)N5CCC6=CC=CC=C6C5	542.666	C33H38N2O5	InChI=1S/C33H38N2O5/c36-27-21-35(19-24-10-12-29(13-11-24)39-28-8-2-1-3-9-28)31-15-14-30(40-32(31)23-38-22-27)18-33(37)34-17-16-25-6-4-5-7-26(25)20-34/h1-13,27,30-32,36H,14-23H2/t27-,30+,31+,32-/m0/s1		chebi:35618		lincs	LSM-6846;	;formula	C33H38N2O5
chebi:122976				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		COCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)OC	485.531	DSSRCRDYJCNLRE-NROSNUSPSA-N	C25H31N3O7	InChI=1S/C25H31N3O7/c1-32-10-9-26-23(30)13-18-12-20-19-11-16(5-8-21(19)35-24(20)22(14-29)34-18)28-25(31)27-15-3-6-17(33-2)7-4-15/h3-8,11,18,20,22,24,29H,9-10,12-14H2,1-2H3,(H,26,30)(H2,27,28,31)/t18-,20-,22+,24+/m1/s1				lincs	LSM-34419;	;formula	C25H31N3O7
chebi:66106				jaspamide C		725.66900	InChI=1S/C36H45BrN4O7/c1-19-15-21(3)34(45)38-23(5)36(47)41(6)30(17-27-26-9-7-8-10-28(26)39-33(27)37)35(46)40-29(24-11-13-25(42)14-12-24)18-31(43)48-22(4)16-20(2)32(19)44/h7-14,20-23,29-30,32,39,42,44H,1,15-18H2,2-6H3,(H,38,45)(H,40,46)/t20-,21+,22+,23+,29-,30-,32?/m1/s1	BJPMREHPIFRLGM-KALUOVLNSA-N	C[C@H]1C[C@@H](C)C(O)C(=C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1	(4R,7R,10S,13S,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-16-hydroxy-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadecane-2,6,9,12-tetrone	C36H45BrN4O7		chebi:35213		chemspider	8684509;	;pmid	10075778;	;formula	C36H45BrN4O7
chebi:118884				2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]acetic acid		CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)O	InChI=1S/C15H21NO6S/c1-10-2-5-12(6-3-10)23(20,21)16-13-7-4-11(8-15(18)19)22-14(13)9-17/h2-3,5-6,11,13-14,16-17H,4,7-9H2,1H3,(H,18,19)/t11-,13+,14+/m1/s1	C15H21NO6S	343.397	BRLNHSCHDPURAU-XBFCOCLRSA-N				lincs	LSM-30333;	;formula	C15H21NO6S
chebi:115843				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		504.620	NQTWUKGAHCTDGB-YYDVJCTNSA-N	C26H40N4O6	InChI=1S/C26H40N4O6/c1-6-24(31)27-20-7-8-21-22(13-20)36-17-19(3)30(25(32)16-29-9-11-35-12-10-29)14-18(2)23(34-5)15-28(4)26(21)33/h7-8,13,18-19,23H,6,9-12,14-17H2,1-5H3,(H,27,31)/t18-,19+,23-/m0/s1	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)CN3CCOCC3)C)OC)C		chebi:24995		lincs	LSM-27300;	;formula	C26H40N4O6
chebi:131274				2-methoxy-N-[6-(1-oxobutylamino)-3-pyridinyl]benzamide		313.352	CCCC(=O)NC1=NC=C(C=C1)NC(=O)C2=CC=CC=C2OC	InChI=1S/C17H19N3O3/c1-3-6-16(21)20-15-10-9-12(11-18-15)19-17(22)13-7-4-5-8-14(13)23-2/h4-5,7-11H,3,6H2,1-2H3,(H,19,22)(H,18,20,21)	C17H19N3O3	IBRNIRCFVVCJOQ-UHFFFAOYSA-N		chebi:22702		lincs	LSM-26416;	;formula	C17H19N3O3
chebi:84823				1-octadecanoyl-2-[(8Z,10Z,12Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine		PC(18:0/20:4)	InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,18,20,22-23,25,27,44H,6-13,15,17,19,21,24,26,28-43H2,1-5H3/b16-14-,20-18-,23-22-,27-25-/t44-/m1/s1	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\\C=C/C=C\\C=C/C=C\\CCCCC	C46H84NO8P	PC(18:0/20:4(8Z,10Z,12Z,14Z))	810.13480	ISIMLRCPRMOPDS-LBYIXAPGSA-N	(2R)-2-[(8Z,10Z,12Z,14Z)-icosa-8,10,12,14-tetraenoyloxy]-3-(octadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate		chebi:64526		formula	C46H84NO8P;	;lipid_maps_instance	LMGP01010804
chebi:59050		chebi:371544		dimethyl sulfate		DMS	Sulfate dimethylique	Dimethyl monosulfate	C2H6O4S	126.13200	Sulfato de dimetilo	Sulfuric acid dimethyl ester	dimethyl sulfate	VAYGXNSJCAHWJZ-UHFFFAOYSA-N	Dimethoxysulfone	InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3	Dimethyl sulphate	COS(=O)(=O)OC		chebi:29281		beilstein	635994;	;cas	77-78-1;	;kegg	C19177;	;pmid	2299638;	;formula	C2H6O4S	126.13200
chebi:76182				(8Z,11Z,14Z)-icosatrienoyl bioconjugate		dihomo-gamma-linolenoyl-R	(8Z,11Z,14Z)-eicosatrienoyl bioconjugate	C20H33OR	(8Z,11Z,14Z)-eicosatrienoyl-R	(8Z,11Z,14Z)-eicosatrienoic acid bioconjugate	(8Z,11Z,14Z)-icosatrienoic acid bioconjugate	CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC([*])=O	(8Z,11Z,14Z)-icosatrienoyl-R				formula	C20H33OR
chebi:118529				N-(cyclopropylmethyl)-2-[(2R,5S,6S)-5-[[(3-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetamide		C1C[C@@H]([C@H](O[C@H]1CC(=O)NCC2CC2)CO)NC(=O)NC3=CC(=CC=C3)F	379.427	C19H26FN3O4	LHRABQACLPZHAR-IXDOHACOSA-N	InChI=1S/C19H26FN3O4/c20-13-2-1-3-14(8-13)22-19(26)23-16-7-6-15(27-17(16)11-24)9-18(25)21-10-12-4-5-12/h1-3,8,12,15-17,24H,4-7,9-11H2,(H,21,25)(H2,22,23,26)/t15-,16+,17-/m1/s1				lincs	LSM-29978;	;formula	C19H26FN3O4
chebi:72715				O-linoelaidylcarnitine		C25H45NO4	423.62910	CCCCC\\C=C\\C\\C=C\\CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	3-[(9E,12E)-octadeca-9,12-dienoyloxy]-4-(trimethylammonio)butanoate	InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/b10-9+,13-12+	Acylcarnitine C18:2	MJLXQSQYKZWZCB-OKLKQMLOSA-N	3-[(9E,12E)-octadeca-9,12-dienoyloxy]-4-(trimethylazaniumyl)butanoate		chebi:86480		hmdb	HMDB06461;	;pmid	23078175;	;formula	C25H45NO4
chebi:94003				2-(1-amino-1-imino-2-methylpropan-2-yl)azo-2-methylpropanimidamide		C8H18N6	InChI=1S/C8H18N6/c1-7(2,5(9)10)13-14-8(3,4)6(11)12/h1-4H3,(H3,9,10)(H3,11,12)	CCTFAOUOYLVUFG-UHFFFAOYSA-N	198.269	CC(C)(C(=N)N)N=NC(C)(C)C(=N)N				lincs	LSM-4591;	;formula	C8H18N6
chebi:60423				Man-beta1-2-Ins-1-P-Cer(t20:0/2-OH-26:0)		mannosylinositol phosphorylceramide C (C26)	C58H114NO18P	InChI=1S/C58H114NO18P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-45(62)57(71)59-43(47(63)44(61)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)42-74-78(72,73)77-56-53(69)51(67)50(66)52(68)55(56)76-58-54(70)49(65)48(64)46(41-60)75-58/h43-56,58,60-70H,3-42H2,1-2H3,(H,59,71)(H,72,73)/t43-,44?,45?,46+,47-,48+,49-,50+,51+,52-,53+,54-,55+,56+,58?/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC	CWEXLYXSENWVHM-GYQSHBNNSA-N	1144.49540	mannosylinositol phosphorylceramide C (20:0/26:0)	MIPC-C (C26)	1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl hydrogen phosphate]	MIPC-3 (C26)	(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate		chebi:65000		pmid	18296751	9368039;	;formula	C58H114NO18P;	;lipid_maps_instance	LMSP03030004
chebi:123703				N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide		InChI=1S/C28H43N3O6S2/c1-20-17-31(21(2)19-32)28(33)24-16-23(29(4)5)12-13-25(24)37-22(3)10-7-8-14-36-26(20)18-30(6)39(34,35)27-11-9-15-38-27/h9,11-13,15-16,20-22,26,32H,7-8,10,14,17-19H2,1-6H3/t20-,21+,22-,26-/m1/s1	ANVCKVJMNHXGBG-UXGLMHHASA-N	581.791	C28H43N3O6S2	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3		chebi:24995		lincs	LSM-35145;	;formula	C28H43N3O6S2
chebi:52138				4-O-phosphohygromycin B		(1R,2S,3R,5S,6R)-3-amino-2-hydroxy-5-(methylamino)-6-(phosphonooxy)cyclohexyl O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranoside	607.50000	InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/t5-,6?,7+,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18-,19+,20-/m1/s1	CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1OP(O)(O)=O	C20H38N3O16P	SYTZKXOAVUXHFS-DMVNDESQSA-N	4-O-phosphorylhygromycin B		chebi:71989		formula	C20H38N3O16P
chebi:46960				dTMP(-)		C10H14N2O8P	321.20060	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)([O-])=O)O2)c(=O)[nH]c1=O	5'-O-(hydroxyphosphinato)thymidine	thymidine 5'-phosphate(1-)	GYOZYWVXFNDGLU-XLPZGREQSA-M	InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-1/t6-,7+,8+/m0/s1	thymidine 5'-(hydrogen phosphate)		chebi:15245		beilstein	4159138	7727735;	;formula	C10H14N2O8P
chebi:123002				N-[(1R,3S,4aR,9aS)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC5=CC(=CC=C5)F	C27H26FN3O5	InChI=1S/C27H26FN3O5/c28-18-5-1-3-16(9-18)13-30-25(33)12-20-11-22-21-10-19(31-27(34)17-4-2-8-29-14-17)6-7-23(21)36-26(22)24(15-32)35-20/h1-10,14,20,22,24,26,32H,11-13,15H2,(H,30,33)(H,31,34)/t20-,22+,24+,26-/m0/s1	491.512	OGUMJARTEHRGNP-RXDHMRHRSA-N				lincs	LSM-34445;	;formula	C27H26FN3O5
chebi:61766		chebi:40078		5-methyl-dCTP		C10H18N3O13P3	2'-deoxy-5-methylcytidine 5'-(tetrahydrogen triphosphate)	5-Methyldeoxycytidine triphosphate	5-Methyl-2'-deoxycytidine 5'-triphosphate	2'-DEOXY-5-METHYLCYTIDINE 5'-(TETRAHYDROGEN TRIPHOSPHATE)	5-Methyl deoxycytidine-triphosphate	InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1	481.18350	NGYHUCPPLJOZIX-XLPZGREQSA-N	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)nc1N	5-Methyl deoxycytidine-5'-triphosphate	5-Methyl-dctp		chebi:37043		cas	22003-12-9;	;pdbechem	523;	;reaxys	871581;	;formula	C10H18N3O13P3
chebi:66932		chebi:919		2,4-dinitrophenylhydrazine		2,4-Dnph	Brady's reagent	NNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O	198.13620	HORQAOAYAYGIBM-UHFFFAOYSA-N	2,4-DNP hydrazine	C6H6N4O4	InChI=1S/C6H6N4O4/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14/h1-3,8H,7H2	1-Hydrazino-2,4-dinitrobenzene				wikipedia	2\,4-Dinitrophenylhydrazine;	;kegg	C11283;	;formula	C6H6N4O4;	;cas	119-26-6;	;pmid	1650428;	;reaxys	615586
chebi:76364				(2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA(4-)		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-coenzyme A(4-)	C45H66N7O17P3S	(2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA	1102.02900	InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1	UYOKHWFEUAJFMG-UIYHDVLFSA-J		chebi:58856		formula	C45H66N7O17P3S
chebi:124757				N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	C23H33N7O4	471.554	IVVQQSAIPXBTJQ-MRUHUIDDSA-N	InChI=1S/C23H33N7O4/c1-15-9-30(16(2)13-31)23(33)19-8-18(25-22(32)12-29-14-24-26-27-29)6-7-20(19)34-21(15)11-28(3)10-17-4-5-17/h6-8,14-17,21,31H,4-5,9-13H2,1-3H3,(H,25,32)/t15-,16+,21-/m0/s1				lincs	LSM-36199;	;formula	C23H33N7O4
chebi:5982				isoathyriol		1,3,7-trihydroxy-6-methoxy-9H-xanthen-9-one	6-Methoxy-1,3,7-trihydroxyxanthone	InChI=1S/C14H10O6/c1-19-11-5-10-7(4-8(11)16)14(18)13-9(17)2-6(15)3-12(13)20-10/h2-5,15-17H,1H3	274.22560	DHIJSMOHBJPOJU-UHFFFAOYSA-N	C14H10O6	COc1cc2oc3cc(O)cc(O)c3c(=O)c2cc1O		chebi:51149	chebi:35618		cas	59092-97-6;	;kegg	C10069;	;knapsack	C00002956;	;formula	C14H10O6;	;reaxys	279200
chebi:73490				Glu-Ala-Trp		404.41710	C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	EAW	L-alpha-glutamyl-L-alanyl-L-tryptophan	C19H24N4O6	L-Glu-L-Ala-L-Trp	RSUVOPBMWMTVDI-XEGUGMAKSA-N	E-A-W	InChI=1S/C19H24N4O6/c1-10(22-18(27)13(20)6-7-16(24)25)17(26)23-15(19(28)29)8-11-9-21-14-5-3-2-4-12(11)14/h2-5,9-10,13,15,21H,6-8,20H2,1H3,(H,22,27)(H,23,26)(H,24,25)(H,28,29)/t10-,13-,15-/m0/s1		chebi:47923		formula	C19H24N4O6
chebi:66512				somocystinamide A		C42H70N4O4S2	InChI=1S/C42H70N4O4S2/c1-7-9-27-33-45(5)41(49)31-25-21-17-13-11-15-19-23-29-39(43-37(3)47)35-51-52-36-40(44-38(4)48)30-24-20-16-12-14-18-22-26-32-42(50)46(6)34-28-10-8-2/h7-8,23-24,27-30,33-34,39-40H,1-2,9-22,25-26,31-32,35-36H2,3-6H3,(H,43,47)(H,44,48)/b29-23+,30-24+,33-27+,34-28+/t39-,40-/m1/s1	(10E,12R,10'E,12'R)-13,13'-disulfanediylbis{12-(acetylamino)-N-methyl-N-[(1E)-penta-1,4-dien-1-yl]tridec-10-enamide}	UJORQZOJHPJQER-OVAGAFHPSA-N	CN(\\C=C\\CC=C)C(=O)CCCCCCCC\\C=C\\[C@H](CSSC[C@H](NC(C)=O)\\C=C\\CCCCCCCCC(=O)N(C)\\C=C\\CC=C)NC(C)=O	759.16000		chebi:51751	chebi:35489	chebi:22160		patent	WO2008144747	US2010266675;	;pmid	18268346	11922791	18788741;	;formula	C42H70N4O4S2;	;reaxys	9110233
chebi:69578				3beta,4beta,23-trihydroxy-24-nor-olean-12-en-28-oic acid		[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](O)(CO)[C@]3([H])CC[C@@]12C)C(O)=O	NOYVDDIWMWHGKL-FENDIVEOSA-N	InChI=1S/C29H46O5/c1-24(2)12-14-28(23(32)33)15-13-26(4)18(19(28)16-24)6-7-20-25(3)10-9-22(31)29(34,17-30)21(25)8-11-27(20,26)5/h6,19-22,30-31,34H,7-17H2,1-5H3,(H,32,33)/t19-,20+,21+,22-,25+,26+,27+,28-,29+/m0/s1	C29H46O5	474.67250				pmid	21954959;	;formula	C29H46O5
chebi:120469				4-chloro-N-(cinnamylideneamino)benzenesulfonamide		C15H13ClN2O2S	320.796	C1=CC=C(C=C1)C=CC=NNS(=O)(=O)C2=CC=C(C=C2)Cl	InChI=1S/C15H13ClN2O2S/c16-14-8-10-15(11-9-14)21(19,20)18-17-12-4-7-13-5-2-1-3-6-13/h1-12,18H	HIIRHKAWDYRMCN-UHFFFAOYSA-N		chebi:35358		lincs	LSM-31912;	;formula	C15H13ClN2O2S
chebi:105036				1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea		C14H12Cl2N2S	311.231	InChI=1S/C14H12Cl2N2S/c15-11-6-2-1-5-10(11)9-17-14(19)18-13-8-4-3-7-12(13)16/h1-8H,9H2,(H2,17,18,19)	C1=CC=C(C(=C1)CNC(=S)NC2=CC=CC=C2Cl)Cl	RERGRKSECJIJMI-UHFFFAOYSA-N				lincs	LSM-16399;	;formula	C14H12Cl2N2S
chebi:107696				3-(1,3-benzodioxol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione		InChI=1S/C15H11N3O2S/c21-15-17-16-14(18(15)11-4-2-1-3-5-11)10-6-7-12-13(8-10)20-9-19-12/h1-8H,9H2,(H,17,21)	JNBWDMDSUVQYLP-UHFFFAOYSA-N	C1OC2=C(O1)C=C(C=C2)C3=NNC(=S)N3C4=CC=CC=C4	297.333	C15H11N3O2S				lincs	LSM-19075;	;formula	C15H11N3O2S
chebi:105314				(2,6-difluorophenyl)-[4-(5-fluoro-2-methyl-1-benzimidazolyl)-1-piperidinyl]methanone		CC1=NC2=C(N1C3CCN(CC3)C(=O)C4=C(C=CC=C4F)F)C=CC(=C2)F	JXBVNXITYOIIBI-UHFFFAOYSA-N	C20H18F3N3O	373.372	InChI=1S/C20H18F3N3O/c1-12-24-17-11-13(21)5-6-18(17)26(12)14-7-9-25(10-8-14)20(27)19-15(22)3-2-4-16(19)23/h2-6,11,14H,7-10H2,1H3		chebi:22702		lincs	LSM-16677;	;formula	C20H18F3N3O
chebi:103632				1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		492.652	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CNC	C26H44N4O5	InChI=1S/C26H44N4O5/c1-17(2)28-26(33)29-21-10-11-23-22(13-21)25(32)30(19(4)16-31)15-18(3)24(14-27-6)34-12-8-7-9-20(5)35-23/h10-11,13,17-20,24,27,31H,7-9,12,14-16H2,1-6H3,(H2,28,29,33)/t18-,19-,20+,24+/m0/s1	DGSOXKKLHVIDDH-PWSZPPJVSA-N		chebi:24995		lincs	LSM-14976;	;formula	C26H44N4O5
chebi:93150				N,N-dimethyl-3-(3-oxo-1,2-benzothiazol-2-yl)benzenesulfonamide		334.416	SHVMSYDTOYCGDZ-UHFFFAOYSA-N	CN(C)S(=O)(=O)C1=CC=CC(=C1)N2C(=O)C3=CC=CC=C3S2	C15H14N2O3S2	InChI=1S/C15H14N2O3S2/c1-16(2)22(19,20)12-7-5-6-11(10-12)17-15(18)13-8-3-4-9-14(13)21-17/h3-10H,1-2H3		chebi:35358		lincs	LSM-3464;	;formula	C15H14N2O3S2
chebi:35999				tridecaaluminium		Al13	InChI=1S/13Al	tridecaaluminium	GTGHQKMSBYWIPU-UHFFFAOYSA-N	[Al]123[Al]4567[Al]89%10[Al]1414[Al]22%11%12[Al]33%13%14[Al]55%15[Al]6868[Al]3535[Al]9669[Al]%10121[Al]%11%1336[Al]74%12%14%158591	350.75999		chebi:36069		cas	110846-93-0;	;gmelin	102696	1543497;	;formula	Al13
chebi:73673				(S)-alpha-hydroxyglutarate-gamma-lactone		129.09080	(2S)-5-oxotetrahydrofuran-2-carboxylate	(S)-alpha-hydroxyglutarate-gamma-lactone	[O-]C(=O)[C@@H]1CCC(=O)O1	InChI=1S/C5H6O4/c6-4-2-1-3(9-4)5(7)8/h3H,1-2H2,(H,7,8)/p-1/t3-/m0/s1	QVADRSWDTZDDGR-VKHMYHEASA-M	C5H5O4		chebi:35757		metacyc	CPD-13414;	;formula	C5H5O4
chebi:103769				1-[[(4S,5S)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea		InChI=1S/C29H35F2N3O5S/c1-19-16-34(20(2)18-35)40(37,38)28-13-10-22(9-8-21-6-4-5-7-21)14-26(28)39-27(19)17-33(3)29(36)32-25-15-23(30)11-12-24(25)31/h10-15,19-21,27,35H,4-7,16-18H2,1-3H3,(H,32,36)/t19-,20-,27+/m0/s1	CROBQSVNIOLQSN-OWOAZTCBSA-N	C29H35F2N3O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@@H](C)CO	575.669				lincs	LSM-15113;	;formula	C29H35F2N3O5S
chebi:15971		chebi:43239	chebi:43190	chebi:13117	chebi:21324	chebi:43048	chebi:6240	chebi:43114		L-histidine		C6H9N3O2	HNDVDQJCIGZPNO-YFKPBYRVSA-N	His	(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid	L-Histidine	155.15468	L-histidine	N[C@@H](Cc1c[nH]cn1)C(O)=O	(S)-4-(2-Amino-2-carboxyethyl)imidazole	(S)-alpha-amino-1H-Imidazole-4-propanoic acid	L-(-)-histidine	(S)-alpha-Amino-1H-imidazole-4-propionic acid	L-Histidin	InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1	H	HISTIDINE		chebi:27570	chebi:83813	chebi:15705		wikipedia	L-histidine;	;pdbechem	HIS;	;ecmdb	ECMDB00177;	;formula	C6H9N3O2;	;beilstein	84088;	;metacyc	HIS;	;knapsack	C00001363;	;reaxys	84088;	;cas	71-00-1;	;kegg	C00135	D00032;	;hmdb	HMDB00177;	;ymdb	YMDB00369;	;gmelin	83042;	;drugbank	DB00117;	;pmid	22517640	21719207	22324399	15206581	21608102	22415677
chebi:123656				N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		OSDYIDHMEFCWIS-IZVMNLJQSA-N	C29H39N3O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	493.639	InChI=1S/C29H39N3O4/c1-20-16-32(21(2)19-33)29(35)15-24-14-25(30-28(34)13-22-7-5-4-6-8-22)11-12-26(24)36-27(20)18-31(3)17-23-9-10-23/h4-8,11-12,14,20-21,23,27,33H,9-10,13,15-19H2,1-3H3,(H,30,34)/t20-,21-,27-/m0/s1		chebi:22160		lincs	LSM-35098;	;formula	C29H39N3O4
chebi:8604				pseudoephedrine hydrochloride		[H+].[Cl-].CN[C@@H](C)[C@@H](O)c1ccccc1	d-(alpha-(1-Methylamino)ethyl)benzyl alcohol hydrochloride	d-Pseudoephedrine hydrochloride	D-Pseudoephedrine hydrochloride	L(+)-Pseudoephedrine hydrochloride	201.69288	C10H15NO.HCl	C10H16ClNO	InChI=1S/C10H15NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,10-12H,1-2H3;1H/t8-,10+;/m0./s1	(+)-Pseudoephedrine hydrochloride	(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol hydrochloride	BALXUFOVQVENIU-KXNXZCPBSA-N				beilstein	3915112;	;drugbank	DB00852;	;kegg	D00485;	;formula	C10H16ClNO	C10H15NO.HCl;	;cas	345-78-8
chebi:59591				clorazepate monopotassium		352.81400	monopotassium clorazepate	C16H10ClKN2O3	potassium 7-chloro-2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepine-3-carboxylate	[K+].[O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O	potassium 7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate	ULEUKTXFAJZAAV-UHFFFAOYSA-M	InChI=1S/C16H11ClN2O3.K/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12;/h1-8,14H,(H,18,20)(H,21,22);/q;+1/p-1				beilstein	697246;	;cas	5991-71-9;	;kegg	D03562;	;formula	C16H10ClKN2O3
chebi:69826				17-hydroxyjolkinolide A		330.41800	C20H26O4	DIJWCRKTZVUBDY-PHJMNMFVSA-N	InChI=1S/C20H26O4/c1-18(2)6-4-7-19(3)13(18)5-8-20-14(19)9-12-15(16(20)24-20)11(10-21)17(22)23-12/h9,13-14,16,21H,4-8,10H2,1-3H3/t13-,14+,16-,19-,20+/m1/s1	[H][C@]12O[C@]11CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])C=C1OC(=O)C(CO)=C21		chebi:49193		pmid	21534540;	;formula	C20H26O4
chebi:128594				2-[(3S,6aR,8R,10aR)-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2CC3=CC(=C(C=C3)Cl)Cl)O	YJLZEKXXFSNZLA-SFUIVIKGSA-N	C20H28Cl2N2O4	431.354	InChI=1S/C20H28Cl2N2O4/c1-2-23-20(26)8-15-4-6-18-19(28-15)12-27-11-14(25)10-24(18)9-13-3-5-16(21)17(22)7-13/h3,5,7,14-15,18-19,25H,2,4,6,8-12H2,1H3,(H,23,26)/t14-,15+,18+,19-/m0/s1		chebi:23697		lincs	LSM-40148;	;formula	C20H28Cl2N2O4
chebi:92342				6-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(2-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine		GQCVCBZNBVITSS-UHFFFAOYSA-N	C21H19FN4O2S	410.466	InChI=1S/C21H19FN4O2S/c1-27-18-9-8-14(10-19(18)28-11-13-6-7-13)17-12-29-21-24-23-20(26(21)25-17)15-4-2-3-5-16(15)22/h2-5,8-10,13H,6-7,11-12H2,1H3	COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4F)OCC5CC5				lincs	LSM-2417;	;formula	C21H19FN4O2S
chebi:90507				1-(9Z-octadecenoyl)-2-hexadecanoyl-3-beta-D-galactosyl-sn-glycerol		O(C[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(CCCCCCC/C=C\\CCCCCCCC)=O)[C@H]1[C@@H]([C@H]([C@@H](O)[C@@H](CO)O1)O)O	757.091	1-oleoyl-2-palmitoyl-3-beta-D-galactosyl-sn-glycerol	C43H80O10	InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3/b18-17-/t36-,37-,40+,41+,42-,43-/m1/s1	JBZBYHKCRFIXBI-OTVPKONDSA-N	1-(9Z-octadecenoyl)-2-hexadecanoyl-3-beta-D-galactosyl-sn-glycerol		chebi:17615		pmid	11553816;	;formula	C43H80O10;	;reaxys	8098783
chebi:98149				2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-(propan-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-chlorophenyl)acetamide		CC(C)NC(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@@H](O3)CC(=O)NC4=CC=CC=C4Cl)N(C2=O)C	C26H31ClN4O5	InChI=1S/C26H31ClN4O5/c1-15(2)28-26(34)29-16-8-11-22-18(12-16)25(33)31(3)21-10-9-17(36-23(21)14-35-22)13-24(32)30-20-7-5-4-6-19(20)27/h4-8,11-12,15,17,21,23H,9-10,13-14H2,1-3H3,(H,30,32)(H2,28,29,34)/t17-,21+,23-/m1/s1	FZGMKYAFXDIPHD-FRGLQRNOSA-N	515.002		chebi:13248		lincs	LSM-9528;	;formula	C26H31ClN4O5
chebi:82456				1,3-Dinitropyrene		292.24570	InChI=1S/C16H8N2O4/c19-17(20)13-8-14(18(21)22)12-7-5-10-3-1-2-9-4-6-11(13)16(12)15(9)10/h1-8H	KTNUVDBUEAQUON-UHFFFAOYSA-N	[O-][N+](=O)c1cc([N+]([O-])=O)c2ccc3cccc4ccc1c2c34	C16H8N2O4				cas	75321-20-9;	;kegg	C19408;	;formula	C16H8N2O4
chebi:67209				alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-)		LTCQFZLIKIMFIG-DRJIPIRHSA-L	alpha-L-rhamnopyranosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-diphospho-trans,octacis-decaprenol	alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}phosphinato)oxy]phosphinato}-2-deoxy-alpha-D-glucopyranose	1206.46310	alpha-L-Rha-(1->3)-alpha-D-GlcNAc-1-diphospho-trans,octacis-decaprenol(2-)	alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,octacis-decaprenol(2-)	InChI=1S/C64H107NO16P2/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-76-82(72,73)81-83(74,75)80-63-57(65-55(13)67)62(59(69)56(43-66)78-63)79-64-61(71)60(70)58(68)54(12)77-64/h23,25,27,29,31,33,35,37,39,41,54,56-64,66,68-71H,14-22,24,26,28,30,32,34,36,38,40,42-43H2,1-13H3,(H,65,67)(H,72,73)(H,74,75)/p-2/b45-25+,46-27-,47-29-,48-31-,49-33-,50-35-,51-37-,52-39-,53-41-/t54-,56+,57+,58-,59+,60+,61+,62+,63+,64-/m0/s1	C64H105NO16P2	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CCC=C(C)C)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O	6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}phosphinato)oxy]phosphinato}-2-deoxy-alpha-D-glucopyranose				pmid	18055597	16952951;	;formula	C64H105NO16P2;	;metacyc	CPD-12028
chebi:93799				1-methyl-5-[[methyl(1-phenylpropan-2-yl)amino]methyl]-2-phenyl-4-propan-2-yl-3-pyrazolone		GNUXVOXXWGNPIV-UHFFFAOYSA-N	CC(C)C1=C(N(N(C1=O)C2=CC=CC=C2)C)CN(C)C(C)CC3=CC=CC=C3	377.523	C24H31N3O	InChI=1S/C24H31N3O/c1-18(2)23-22(17-25(4)19(3)16-20-12-8-6-9-13-20)26(5)27(24(23)28)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3				lincs	LSM-4322;	;formula	C24H31N3O
chebi:115883				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		VDJCKUULTDNAAX-FYQCMVGJSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CC=NC=C5	573.708	InChI=1S/C31H35N5O4S/c1-20-16-36(17-22-11-13-32-14-12-22)21(2)19-40-26-10-9-23(15-24(26)31(38)35(3)18-27(20)39-4)33-29(37)30-34-25-7-5-6-8-28(25)41-30/h5-15,20-21,27H,16-19H2,1-4H3,(H,33,37)/t20-,21+,27+/m0/s1	C31H35N5O4S		chebi:24995		lincs	LSM-27340;	;formula	C31H35N5O4S
chebi:116267				4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenyl-3-pyrazolone		C18H17Cl2N3O2	InChI=1S/C18H17Cl2N3O2/c1-11-16(21-10-12-8-13(19)9-15(20)17(12)24)18(25)23(22(11)2)14-6-4-3-5-7-14/h3-9,21,24H,10H2,1-2H3	378.253	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NCC3=CC(=CC(=C3O)Cl)Cl	WZSRQXOFFNGVLZ-UHFFFAOYSA-N				lincs	LSM-27722;	;formula	C18H17Cl2N3O2
chebi:34454				5-diazouracil		C4H2N4O2	138.084	2,6-Dioxo-5-diazopyrimidine	O=C1NC(=O)C(C=N1)=N#N	InChI=1S/C4H2N4O2/c5-8-2-1-6-4(10)7-3(2)9/h1H,(H,7,9,10)	VEOLNAAQJHGJPM-UHFFFAOYSA-N	5-Diazouracil				cas	2435-76-9;	;kegg	C14480;	;formula	C4H2N4O2
chebi:93477				9,10-dimethoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one		CC1=CC(=C(C(=C1)C)N=C2C=C3C4=CC(=C(C=C4CCN3C(=O)N2C)OC)OC)C	405.490	InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4/h9-13H,7-8H2,1-6H3	MCMSJVMUSBZUCN-UHFFFAOYSA-N	C24H27N3O3				lincs	LSM-3893;	;formula	C24H27N3O3
chebi:104472				N-[(5S,6R,9S)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3CCCCC3)C)OC)C	YJDVPIUPODSEFW-OHUGHZGNSA-N	C27H43N3O4	473.649	InChI=1S/C27H43N3O4/c1-6-26(31)28-22-12-13-23-24(14-22)34-18-20(3)30(16-21-10-8-7-9-11-21)15-19(2)25(33-5)17-29(4)27(23)32/h12-14,19-21,25H,6-11,15-18H2,1-5H3,(H,28,31)/t19-,20+,25-/m1/s1		chebi:24995		lincs	LSM-15836;	;formula	C27H43N3O4
chebi:89789				DG(20:3(8Z,11Z,14Z)/14:1(9Z)/0:0)		C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])O	DAG(34:4)	C37H64O5	SKFOPGGYQYBFCU-WHJULUMISA-N	DG(20:3w6/14:1w5)	Diacylglycerol(20:3n6/14:1n5)	DAG(20:3w6/14:1w5)	588.902	Diacylglycerol	Diglyceride	1-Homo-g-linolenoyl-2-myristoleoyl-sn-glycerol	InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,35,38H,3-9,14-15,18,21-34H2,1-2H3/b12-10-,13-11-,17-16-,20-19-/t35-/m0/s1	DAG(20:3n6/14:1n5)	DG(34:4)	Diacylglycerol(20:3w6/14:1w5)	Diacylglycerol(20:3/14:1)	Diacylglycerol(34:4)	(2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	DG(20:3/14:1)	DG(20:3n6/14:1n5)	DAG(20:3/14:1)	1-Homo-gamma-linolenoyl-2-myristoleoyl-sn-glycerol		chebi:18035		hmdb	HMDB07473;	;pmid	20671299;	;formula	C37H64O5
chebi:33657				cyclobuta-1,3-diene		52.07456	cyclobutadiene	C1=CC=C1	InChI=1S/C4H4/c1-2-4-3-1/h1-4H	cyclobuta-1,3-diene	C4H4	HWEQKSVYKBUIIK-UHFFFAOYSA-N				cas	1120-53-2;	;beilstein	1846716;	;gmelin	322920;	;formula	C4H4
chebi:73880				1,2-dihexanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)		GPG 6:0/6:0	(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-(hexanoyloxy)propyl hexanoate	phosphatidylglycerol(6:0/6:0)	CCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCC	GPG(6:0/6:0)	PG 6:0/6:0	InChI=1S/C18H35O10P/c1-3-5-7-9-17(21)25-13-16(28-18(22)10-8-6-4-2)14-27-29(23,24)26-12-15(20)11-19/h15-16,19-20H,3-14H2,1-2H3,(H,23,24)/t15-,16+/m0/s1	442.43830	06:0 PG	C18H35O10P	PG(6:0/6:0)	CNAHGDCINXNHER-JKSUJKDBSA-N		chebi:73879	chebi:87656		pmid	26777395;	;formula	C18H35O10P;	;lipid_maps_instance	LMGP04010030
chebi:74985				[P-6-[CH2]5NH2]-alpha-D-GlcpNAc-(1->3)-[P-6-[CH2]5NH2]-alpha-D-GlcpNAc-(1->2)-D-GroA		842.71730	ZWMSGYOJWNGKDM-KGOZHLSGSA-N	C29H56N4O20P2	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(=O)OCCCCCN)O[C@@H]1O[C@H]1[C@H](O)[C@@H](COP(O)(=O)OCCCCCN)O[C@H](O[C@H](CO)C(O)=O)[C@@H]1NC(C)=O	InChI=1S/C29H56N4O20P2/c1-16(35)32-21-25(39)23(37)19(14-48-54(42,43)46-11-7-3-5-9-30)51-28(21)53-26-22(33-17(2)36)29(50-18(13-34)27(40)41)52-20(24(26)38)15-49-55(44,45)47-12-8-4-6-10-31/h18-26,28-29,34,37-39H,3-15,30-31H2,1-2H3,(H,32,35)(H,33,36)(H,40,41)(H,42,43)(H,44,45)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,28-,29+/m1/s1	(2R)-2-{[2-acetamido-3-O-(2-acetamido-6-O-{[(5-aminopentyl)oxy](hydroxy)phosphoryl}-2-deoxy-alpha-D-glucopyranosyl)-6-O-{[(5-aminopentyl)oxy](hydroxy)phosphoryl}-2-deoxy-alpha-D-glucopyranosyl]oxy}-3-hydroxypropanoic acid				pmid	23836132;	;formula	C29H56N4O20P2
chebi:85441				O-decadienoyl-L-carnitine		C17H29NO4	C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O	O-decadienoyl-(R)-carnitine	O-decadienoyl-(R)-carnitines	311.41646	O-decadienoyl-L-carnitines		chebi:75659		formula	C17H29NO4
chebi:84561				2,4-dinitrophenol(1-)		2,4-Dinitrophenol ion(1-)	183.09900	UFBJCMHMOXMLKC-UHFFFAOYSA-M	[O-]c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O	2,4-dinitrophenol	InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H/p-1	C6H3N2O5	2,4-dinitrophenolate				cas	20350-26-9;	;reaxys	3552508;	;pmid	25281383;	;formula	C6H3N2O5;	;metacyc	CPD-8179
chebi:89279				PG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		823.089	InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t43-,44+/m0/s1	1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	GPG(18:0/22:6w3)	Phosphatidylglycerol(18:0/22:6w3)	Phosphatidylglycerol(18:0/22:6n3)	C46H79O10P	PG(18:0/22:6)	PG(40:6)	PG(18:0/22:6n3)	GPG(18:0/22:6)	GPG(40:6)	GPG(18:0/22:6n3)	PG(18:0/22:6w3)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	CLQKBJHAUYGCOB-JBZBJAAJSA-N	1-Stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(40:6)	Phosphatidylglycerol(18:0/22:6)		chebi:17517		hmdb	HMDB10614;	;pmid	20671299;	;formula	C46H79O10P
chebi:86251				1-octadecyl-2-docosanoyl-sn-glycero-3-phosphocholine		PC(O-18:0/22:0)	C48H98NO7P	1-Stearyl-2-behenoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	832.26800	(2R)-2-(docosanoyloxy)-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	UWZMUJQZEJOLID-QZNUWAOFSA-N	InChI=1S/C48H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h47H,6-46H2,1-5H3/t47-/m1/s1		chebi:36702	chebi:85569		hmdb	HMDB13421;	;formula	C48H98NO7P;	;lipid_maps_instance	LMGP01020105
chebi:7808				Oxaburimamide		214.289	C8H14N4OS	CNC(=S)NCCOCc1c[nH]cn1	InChI=1S/C8H14N4OS/c1-9-8(14)11-2-3-13-5-7-4-10-6-12-7/h4,6H,2-3,5H2,1H3,(H,10,12)(H2,9,11,14)	QQUBTDIFERAUKW-UHFFFAOYSA-N	Oxaburimamide				kegg	C11802;	;formula	C8H14N4OS
chebi:126389				LSM-37954		InChI=1S/C25H32FN3O3/c1-5-6-20-11-22-24(27-12-20)32-23(17(2)13-29(25(22)31)18(3)16-30)15-28(4)14-19-7-9-21(26)10-8-19/h5-12,17-18,23,30H,13-16H2,1-4H3/t17-,18-,23-/m0/s1	HWMHPCBKMVFHMO-BSRJHKFKSA-N	C25H32FN3O3	441.539	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)CC3=CC=C(C=C3)F)C)[C@@H](C)CO				lincs	LSM-37954;	;formula	C25H32FN3O3
chebi:108377				6,7-dimethoxy-2-[[methyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]methyl]-1H-quinazolin-4-one		C21H21N5O4	JRIRTZJAJBAKTN-UHFFFAOYSA-N	407.423	CN(CC1=NC(=O)C2=CC=CC=C2N1)CC3=NC(=O)C4=CC(=C(C=C4N3)OC)OC	InChI=1S/C21H21N5O4/c1-26(10-18-22-14-7-5-4-6-12(14)20(27)24-18)11-19-23-15-9-17(30-3)16(29-2)8-13(15)21(28)25-19/h4-9H,10-11H2,1-3H3,(H,22,24,27)(H,23,25,28)				lincs	LSM-19753;	;formula	C21H21N5O4
chebi:104891				3-[[[3-[(3-nitrophenyl)sulfamoyl]phenyl]-oxomethyl]amino]benzoic acid		C20H15N3O7S	441.416	C1=CC(=CC(=C1)NC(=O)C2=CC(=CC=C2)S(=O)(=O)NC3=CC(=CC=C3)[N+](=O)[O-])C(=O)O	KVIDPPSHOHBRAO-UHFFFAOYSA-N	InChI=1S/C20H15N3O7S/c24-19(21-15-6-1-5-14(10-15)20(25)26)13-4-2-9-18(11-13)31(29,30)22-16-7-3-8-17(12-16)23(27)28/h1-12,22H,(H,21,24)(H,25,26)		chebi:22702		lincs	LSM-16253;	;formula	C20H15N3O7S
chebi:123385				2-pyridinecarboxylic acid [2-(5-chloro-2-thiophenyl)-2-oxoethyl] ester		C12H8ClNO3S	AKQCRDHWBDZILH-UHFFFAOYSA-N	InChI=1S/C12H8ClNO3S/c13-11-5-4-10(18-11)9(15)7-17-12(16)8-3-1-2-6-14-8/h1-6H,7H2	281.716	C1=CC=NC(=C1)C(=O)OCC(=O)C2=CC=C(S2)Cl		chebi:33859		lincs	LSM-34827;	;formula	C12H8ClNO3S
chebi:80519				5-Fluoromuconolactone		YVULEJQYAMRENW-UHFFFAOYSA-N	160.09990	InChI=1S/C6H5FO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-3,5H,(H,9,10)	OC(=O)C(F)C1OC(=O)C=C1	C6H5FO4		chebi:50523		kegg	C16477;	;formula	C6H5FO4
chebi:31825				Mestanolone		Mestanolone	C20H32O2				cas	521-11-9;	;kegg	D01533;	;formula	C20H32O2
chebi:103680				(2S)-2-[(4R,5S)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C24H38N2O4S/c1-5-13-25(4)16-23-18(2)15-26(19(3)17-27)31(28,29)24-12-11-21(14-22(24)30-23)20-9-7-6-8-10-20/h9,11-12,14,18-19,23,27H,5-8,10,13,15-17H2,1-4H3/t18-,19+,23-/m1/s1	450.637	C24H38N2O4S	GQEOHDGNFBZEER-SELNLUPBSA-N	CCCN(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CCCCC3)[C@@H](C)CO)C		chebi:35618		lincs	LSM-15024;	;formula	C24H38N2O4S
chebi:50375		chebi:14157	chebi:29574		dihydromethanophenazine		C37H52N2O	CC(CCOc1ccc2Nc3ccccc3Nc2c1)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	dihydromethanophenazine	InChI=1S/C37H52N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32,38-39H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+	2-{[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl]oxy}-5,10-dihydrophenazine	540.82166	2-(Dihydropentaprenyloxy)-dihydrophenazine	Dihydromethanophenazine	LNCNNIYZOUNGMU-QAAQOENVSA-N				kegg	C11904;	;formula	C37H52N2O	540.82166
chebi:15620		chebi:7267	chebi:10898		N-ethylglycine		CCNCC(O)=O	C4H9NO2	YPIGGYHFMKJNKV-UHFFFAOYSA-N	103.11980	N-ethylglycine	N-Ethylglycine	InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)	EtGly		chebi:66933		beilstein	1041563;	;kegg	C11735;	;formula	C4H9NO2
chebi:89796				DG(20:3(8Z,11Z,14Z)/16:0/0:0)		DG(20:3/16:0)	C39H70O5	618.972	DG(20:3w6/16:0)	InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,37,40H,3-10,12,14-16,19,21,23-36H2,1-2H3/b13-11-,18-17-,22-20-/t37-/m0/s1	DAG(36:3)	DAG(20:3/16:0)	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O	DG(36:3)	Diacylglycerol	Diglyceride	Diacylglycerol(20:3w6/16:0)	1-Homo-gamma-linolenoyl-2-palmitoyl-sn-glycerol	RSRFHHURQVDURZ-JKUSIIDJSA-N	(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	Diacylglycerol(20:3/16:0)	DAG(20:3n6/16:0)	Diacylglycerol(20:3n6/16:0)	DAG(20:3w6/16:0)	1-Homo-g-linolenoyl-2-palmitoyl-sn-glycerol	Diacylglycerol(36:3)	DG(20:3n6/16:0)		chebi:18035		hmdb	HMDB07475;	;pmid	20671299;	;formula	C39H70O5
chebi:36702		chebi:19436	chebi:11498	chebi:58666	chebi:19008		2-acyl-1-alkyl-sn-glycero-3-phosphocholine		1-Radyl-2-acyl-sn-glycero-3-phosphocholine	2-acyl-1-alkyl-sn-glycero-3-phosphocholine betaines	1-O-alkyl-2-acyl-sn-glycero-3-phosphocholine	C9H18NO7PR2	283.21550	2-acyl-1-alkyl-sn-glycero-3-phosphocholines	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])OC([*])=O	1-Organyl-2-acyl-sn-glycero-3-phosphocholine		chebi:78186	chebi:68489		kegg	C05212;	;formula	C9H18NO7PR2
chebi:21547				N-acetyl-L-aspartic acid		(S)-2-(acetylamino)butanedioic acid	L-N-acetylaspartic acid	CC(=O)N[C@@H](CC(O)=O)C(O)=O	NAA	acetylaspartic acid	(2S)-2-acetamidobutanedioic acid	OTCCIMWXFLJLIA-BYPYZUCNSA-N	InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1	(S)-2-(acetylamino)succinic acid	acetyl-L-aspartic acid	C6H9NO5	175.13940	N-acetylaspartic acid		chebi:21545	chebi:21647		wikipedia	N-acetylaspartic_acid;	;cas	997-55-7;	;kegg	C01042;	;hmdb	HMDB00812;	;formula	C6H9NO5;	;beilstein	1726198;	;metacyc	CPD-420;	;pmid	21920405	1583881	2272391	21547934	20946933	1400776	22284151	19816853	19445994	2324740	20362635	21608034	22770225	17703473	6131106	17190852;	;reaxys	1726198
chebi:48907				(9Z,11E,15Z)-octadeca-9,11,15-trienoic acid		(9Z,11E,15Z)-octadeca-9,11,15-trienoic acid	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,7-10H,2,5-6,11-17H2,1H3,(H,19,20)/b4-3-,8-7+,10-9-	CC\\C=C/CC\\C=C\\C=C/CCCCCCCC(O)=O	octadeca-9Z,11E,15Z-trienoic acid	278.42960	C18H30O2	WTMLOMJSCCOUNI-QQFSJYTNSA-N		chebi:38387		beilstein	2645145;	;formula	C18H30O2;	;lipid_maps_instance	LMFA01030778
chebi:81892				Brodifacoum		523.41700	VEUZZDOCACZPRY-UHFFFAOYSA-N	Oc1c(C2CC(Cc3ccccc23)c2ccc(cc2)-c2ccc(Br)cc2)c(=O)oc2ccccc12	InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2	C31H23BrO3				cas	56073-10-0;	;kegg	C18694;	;formula	C31H23BrO3
chebi:68349				3',4',5,7-tetrahydroxy-3-methoxyflavone-7-O-alpha-L-rhamnopyranosyl-(1->6)-beta-D-glucopyranoside		C28H32O16	InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(44-16)42-11-6-14(31)17-15(7-11)43-25(26(39-2)20(17)34)10-3-4-12(29)13(30)5-10/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28+/m0/s1	624.54410	PUOSBMABMJBMGX-ZLEZCFKXSA-N	2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-4-oxo-4H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	COc1c(oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1				reaxys	21301592;	;formula	C28H32O16;	;pmid	21261296
chebi:58002				L-erythrulose 1-phosphate(2-)		L-erythrulose 1-phosphate dianion	C4H7O7P	(3S)-3,4-dihydroxy-2-oxobutyl phosphate	TZCZUVPSFJZERP-VKHMYHEASA-L	L-erythrulose 1-phosphate	OC[C@H](O)C(=O)COP([O-])([O-])=O	198.06790	InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m0/s1				formula	C4H7O7P
chebi:124763				2-[(2S,3S,6R)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-pyrimidinylmethyl)acetamide		433.409	MOYKFZGAGJCWIL-QILLFSRXSA-N	C20H21F2N5O4	InChI=1S/C20H21F2N5O4/c21-12-1-3-15(22)17(7-12)27-20(30)26-16-4-2-14(31-18(16)10-28)8-19(29)24-9-13-5-6-23-11-25-13/h1-7,11,14,16,18,28H,8-10H2,(H,24,29)(H2,26,27,30)/t14-,16-,18+/m0/s1	C1=C[C@@H]([C@H](O[C@@H]1CC(=O)NCC2=NC=NC=C2)CO)NC(=O)NC3=C(C=CC(=C3)F)F				lincs	LSM-36205;	;formula	C20H21F2N5O4
chebi:40467				5'-\{[2-(aminooxy)ethyl](methyl)sulfonio\}-5'-deoxyadenosine		RMAOLICYOBWFLA-VCZNENMGSA-N	C13H21N6O4S	C[S+](CCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	(2-AMINOOXY-ETHYL)-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL]-METHYL-SULFONIUM	[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][2-(aminooxy)ethyl](methyl)sulfonium	InChI=1S/C13H21N6O4S/c1-24(3-2-22-15)4-7-9(20)10(21)13(23-7)19-6-18-8-11(14)16-5-17-12(8)19/h5-7,9-10,13,20-21H,2-4,15H2,1H3,(H2,14,16,17)/q+1/t7-,9-,10-,13-,24?/m1/s1	357.40988		chebi:22260		beilstein	9088644;	;pdbechem	AAD;	;formula	C13H21N6O4S
chebi:65016				6'-oxoparomamine(3+)		(1R,2R,3S,4R,6S)-4,6-diammonio-2,3-dihydroxycyclohexyl 2-ammonio-2-deoxy-alpha-D-gluco-hexodialdo-1,5-pyranoside	324.35070	6'-dehydro-6'-oxoparomamine(3+)	[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O	InChI=1S/C12H23N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h2-12,17-20H,1,13-15H2/p+3/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1	C12H26N3O7	6'-oxoparomamine	GLTSSBZZNLCFQJ-HKEUSBCWSA-Q				metacyc	CPD-14155;	;formula	C12H26N3O7;	;pmid	17206729
chebi:44445		chebi:44440	chebi:7574		nimesulide		4-NITRO-2-PHENOXYMETHANESULFONANILIDE	N-(4-nitro-2-phenoxyphenyl)methanesulfonamide	308.31000	InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3	HYWYRSMBCFDLJT-UHFFFAOYSA-N	C13H12N2O5S	4'-nitro-2'-phenoxymethanesulfonanilide	Nimesulide	CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O		chebi:35358	chebi:35618		wikipedia	Nimesulide;	;beilstein	2421175;	;lincs	LSM-3718;	;kegg	D01049;	;pdbechem	NIM;	;formula	308.31000	C13H12N2O5S;	;cas	51803-78-2;	;drugbank	DB04743;	;reaxys	2421175;	;pmid	18426087
chebi:131441				phosphatidylcholine 16:2		505.583	PC(16:2)	[C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*	C24H44NO8P	PC 16:2	phosphatidylcholine(16:2)		chebi:57643		pmid	25502724;	;formula	C24H44NO8P
chebi:112801				N-[4-chloro-2-[(2,4-dimethoxyanilino)-oxomethyl]phenyl]-2-furancarboxamide		400.813	InChI=1S/C20H17ClN2O5/c1-26-13-6-8-16(18(11-13)27-2)23-19(24)14-10-12(21)5-7-15(14)22-20(25)17-4-3-9-28-17/h3-11H,1-2H3,(H,22,25)(H,23,24)	JVRULJDJPNCHCE-UHFFFAOYSA-N	COC1=CC(=C(C=C1)NC(=O)C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=CO3)OC	C20H17ClN2O5		chebi:22702		lincs	LSM-24211;	;formula	C20H17ClN2O5
chebi:122699				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		SADWOVYOXJOVIV-LLJLJFOGSA-N	C26H35N5O4	InChI=1S/C26H35N5O4/c1-17-12-31(13-19-10-27-16-28-11-19)18(2)15-35-23-8-7-21(29-25(32)20-5-6-20)9-22(23)26(33)30(3)14-24(17)34-4/h7-11,16-18,20,24H,5-6,12-15H2,1-4H3,(H,29,32)/t17-,18-,24+/m0/s1	481.588	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CN=C4		chebi:24995		lincs	LSM-34142;	;formula	C26H35N5O4
chebi:127594				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		InChI=1S/C35H40N4O6/c1-22-16-39(23(2)20-40)35(42)28-15-26(36-34(41)14-25-18-38(4)29-8-6-5-7-27(25)29)10-12-30(28)45-33(22)19-37(3)17-24-9-11-31-32(13-24)44-21-43-31/h5-13,15,18,22-23,33,40H,14,16-17,19-21H2,1-4H3,(H,36,41)/t22-,23-,33+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)CC5=CC6=C(C=C5)OCO6)[C@@H](C)CO	612.717	C35H40N4O6	JVQYZDSRPVTFBX-VYLNZKQVSA-N				lincs	LSM-39151;	;formula	C35H40N4O6
chebi:63753				1-(4-carboxybutanamido)-1'-(dimethylcarbamoyl)ferrocene		1-[(4-carboxybutanoyl)amino]-1'-[(dimethylamino)carbonyl]ferrocene	386.22300	InChI=1S/C10H12NO3.C8H10NO.Fe/c12-9(6-3-7-10(13)14)11-8-4-1-2-5-8;1-9(2)8(10)7-5-3-4-6-7;/h1-2,4-5H,3,6-7H2,(H,11,12)(H,13,14);3-6H,1-2H3;	C18H22FeN2O4	1-[(4-carboxy-1-oxobutyl)amino]-1'-[(dimethylamino)carbonyl]ferrocene	NLQYMKZSSTTWRO-UHFFFAOYSA-N	{(1,2,3,4,5-eta)-1-(4-carboxybutanamido)cyclopentadienyl}[(1,2,3,4,5-eta)-1-(dimethylcarbamoyl)cyclopentadienyl]iron	CN(C)C(=O)C12C3C4C5C1[Fe]23451234C5C1C2C3(NC(=O)CCCC(O)=O)C45				pmid	9506943;	;formula	C18H22FeN2O4;	;reaxys	17813908
chebi:15997		chebi:11626	chebi:1211	chebi:19709		2-methylpropanamine		Valamine	2-methylpropanamine	2-Methyl-1-propanamine	iso-Butylamine	2-Methyl-1-Aminopropane	2-methyl-1-propanamine	I-Butylamine	C(N)C(C)C	C4H11N	1-Amino-2-methylpropane	InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3	iso-C4H9NH2	IBA	Isobutylamine	73.137	KDSNLYIMUZNERS-UHFFFAOYSA-N	Monoisobutylamine	2-Methylpropylamine	2-Methylpropanamine	3-Methyl-2-propylamine				wikipedia	Isobutylamine;	;beilstein	385626;	;pdbechem	IBN;	;kegg	C02787;	;hmdb	HMDB34198;	;gmelin	81862;	;formula	C4H11N;	;cas	78-81-9;	;reaxys	385626;	;metacyc	CPD-630;	;pmid	2620174
chebi:95011				(2R)-2-[6-(4-chlorophenoxy)hexyl]-2-oxiranecarboxylic acid ethyl ester		326.816	CCOC(=O)[C@]1(CO1)CCCCCCOC2=CC=C(C=C2)Cl	C17H23ClO4	InChI=1S/C17H23ClO4/c1-2-20-16(19)17(13-22-17)11-5-3-4-6-12-21-15-9-7-14(18)8-10-15/h7-10H,2-6,11-13H2,1H3/t17-/m1/s1	DZLOHEOHWICNIL-QGZVFWFLSA-N		chebi:35618		lincs	LSM-6240;	;formula	C17H23ClO4
chebi:66495				YM-47142		WDOYVAJHZHVZQI-KNFAUAPHSA-N	C43H64N8O13	InChI=1S/C43H64N8O13/c1-20(2)15-27-35(55)36(56)42(62)49-28(16-21(3)4)38(58)48-30(19-31(44)53)37(57)45-23(7)43(63)64-25(9)34(41(61)47-27)51-40(60)33(24(8)52)50-39(59)29(46-32(54)17-22(5)6)18-26-13-11-10-12-14-26/h10-14,20-25,27-30,33-34,52H,15-19H2,1-9H3,(H2,44,53)(H,45,57)(H,46,54)(H,47,61)(H,48,58)(H,49,62)(H,50,59)(H,51,60)/t23-,24-,25-,27+,28+,29+,30+,33+,34+/m1/s1	901.01410	N-(3-methylbutanoyl)-L-phenylalanyl-N-[(3R,6S,9S,14S,17S,18R)-6-(2-amino-2-oxoethyl)-3,18-dimethyl-9,14-bis(2-methylpropyl)-2,5,8,11,12,13,16-heptaoxo-1-oxa-4,7,10,15-tetraazacyclooctadecan-17-yl]-L-threoninamide	[H][C@]1(NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CC(C)C)[C@@H](C)O)[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)C(=O)C(=O)[C@H](CC(C)C)NC1=O		chebi:35213		reaxys	7461361;	;formula	C43H64N8O13;	;pmid	8557599	8557598
chebi:86929				S b G-5,5-G b S A CH2		RLNCHAFAQFNLNO-UHFFFAOYSA-N	834.3098855200001	CC(=O)OCC(CC1=CC(C=2C=C(CC(COC(C)=O)OC3=C(C=CC=C3OC)OC)C=C(C2OC(C)=O)OC)=C(C(=C1)OC)OC(C)=O)OC4=C(C=CC=C4OC)OC	C44H50O16	InChI=1S/C44H50O16/c1-25(45)55-23-31(59-43-35(49-5)13-11-14-36(43)50-6)17-29-19-33(41(57-27(3)47)39(21-29)53-9)34-20-30(22-40(54-10)42(34)58-28(4)48)18-32(24-56-26(2)46)60-44-37(51-7)15-12-16-38(44)52-8/h11-16,19-22,31-32H,17-18,23-24H2,1-10H3				formula	C44H50O16
chebi:84399				1,1',2-trilinoleoyl-2'-oleoyl cardiolipin		CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(9Z))	C81H144O17P2	(2R,14R,25Z,28Z)-5,8,11-trihydroxy-14-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-[(9Z)-octadec-9-enoyloxy]-5,11-dioxido-17-oxo-4,6,10,12,16-pentaoxa-5lambda(5),11lambda(5)-diphosphatetratriaconta-25,28-dien-1-yl (9Z,12Z)-octadeca-9,12-dienoate	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	CL(18:2/18:2/18:2/18:1)	1,1',2-trilinoleoyl-2'-oleoyl CL	InChI=1S/C81H144O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21-23,25-27,33-40,75-77,82H,5-20,24,28-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,26-22-,27-23-,37-33-,38-34-,39-35-,40-36-/t75?,76-,77-/m1/s1	WSEKMBMSQDAXBT-NBWTYSCASA-N	1'-[1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-3'-[1-(9Z,12Z-octadecadienoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho]-glycerol	1451.94740	1'-[1,2-dilinoleoyl-sn-glycero-3-phospho]-3'-[1-linoleoyl-2-oleoyl-sn-glycero-3-phospho]-glycerol		chebi:28494		hmdb	HMDB10247;	;reaxys	20405884;	;formula	C81H144O17P2
chebi:118280				2-[(2S,5S,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]-N-[2-(1-piperidinyl)ethyl]acetamide		InChI=1S/C21H33N3O5S/c25-16-20-19(23-30(27,28)18-7-3-1-4-8-18)10-9-17(29-20)15-21(26)22-11-14-24-12-5-2-6-13-24/h1,3-4,7-8,17,19-20,23,25H,2,5-6,9-16H2,(H,22,26)/t17-,19-,20-/m0/s1	439.571	C1CCN(CC1)CCNC(=O)C[C@@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3	WDGFJBRIXWVRNV-IHPCNDPISA-N	C21H33N3O5S				lincs	LSM-29729;	;formula	C21H33N3O5S
chebi:115304				1-[(4R,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		CIVNAWRIQAGZDO-RHGYRFJNSA-N	InChI=1S/C26H34N4O5/c1-17-14-30(19(3)31)18(2)16-35-23-12-11-21(28-26(33)27-20-9-7-6-8-10-20)13-22(23)25(32)29(4)15-24(17)34-5/h6-13,17-18,24H,14-16H2,1-5H3,(H2,27,28,33)/t17-,18+,24-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	482.573	C26H34N4O5		chebi:24995		lincs	LSM-26761;	;formula	C26H34N4O5
chebi:113266				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide		BGKHIKCFNCIYGU-ZJOUEHCJSA-N	InChI=1S/C23H35N5O5S/c1-17-8-5-6-9-22(17)34(31,32)26(4)14-21-18(2)12-28(19(3)15-29)23(30)10-7-11-27-13-20(16-33-21)24-25-27/h5-6,8-9,13,18-19,21,29H,7,10-12,14-16H2,1-4H3/t18-,19-,21-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)N=N2)[C@@H](C)CO	C23H35N5O5S	493.621		chebi:24995		lincs	LSM-24677;	;formula	C23H35N5O5S
chebi:66264				5,7,3'-trihydroxy-4'-methoxy-8,2'-di(3-methyl-2-butenyl)-(2S)-flavanone		438.51280	LGSFAJAWSUQNON-QHCPKHFHSA-N	COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c(CC=C(C)C)c1O	(2S)-5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-en-1-yl)phenyl]-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one	InChI=1S/C26H30O6/c1-14(2)6-8-17-16(10-11-22(31-5)25(17)30)23-13-21(29)24-20(28)12-19(27)18(26(24)32-23)9-7-15(3)4/h6-7,10-12,23,27-28,30H,8-9,13H2,1-5H3/t23-/m0/s1	C26H30O6		chebi:38738	chebi:38739		pmid	15217275;	;formula	C26H30O6;	;reaxys	10041940
chebi:118129				N-[(2S,3S,6R)-6-[2-(4-cyclopropyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide		InChI=1S/C19H25N5O3/c25-12-18-16(21-19(26)14-2-1-8-20-10-14)6-5-15(27-18)7-9-24-11-17(22-23-24)13-3-4-13/h1-2,8,10-11,13,15-16,18,25H,3-7,9,12H2,(H,21,26)/t15-,16+,18-/m1/s1	HDVOKISSOHDMNH-SOLBZPMBSA-N	C19H25N5O3	C1C[C@@H]([C@H](O[C@H]1CCN2C=C(N=N2)C3CC3)CO)NC(=O)C4=CN=CC=C4	371.434				lincs	LSM-29578;	;formula	C19H25N5O3
chebi:21860				L-pyrrolysine		(2S)-2-amino-6-[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]aminohexanoic acid	C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H](N)C(O)=O	pyrrolysine	C12H21N3O3	N6-((2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl)-L-lysine	monomethylamine methyltransferase cofactor lysine adduct	InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1	ZFOMKMMPBOQKMC-KXUCPTDWSA-N	Pyrrolysine	N(6)-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-L-lysine	255.31340	N6-(4-methyl-delta-1-pyrroline-5-carboxyl)-L-lysine	N6-(4-methyl-1,2-didehydropyrrolidine-5-carboxyl)-L-lysine		chebi:91273	chebi:83813	chebi:16232		wikipedia	Pyrrolysine;	;pdbechem	PYH;	;kegg	C16138;	;formula	C12H21N3O3;	;cas	448235-52-7;	;pmid	17360621	19796638	16256420	17626042	15329732	19063902;	;metacyc	CPD-3321
chebi:109556				4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enyl-1-piperazinyl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide		C28H39N3O2	CCN(CC)C(=O)C1=CC=C(C=C1)[C@H](C2=CC(=CC=C2)OC)N3C[C@H](N(C[C@@H]3C)CC=C)C	InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m1/s1	449.629	KQWVAUSXZDRQPZ-UMTXDNHDSA-N				lincs	LSM-20983;	;formula	C28H39N3O2
chebi:99198				(2R,3R,3aS,9bS)-1-[cyclopropyl(oxo)methyl]-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-pyridin-4-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		498.574	OYSHQHUZVWGKJD-VHCQPULKSA-N	InChI=1S/C29H30N4O4/c34-17-23-22-16-32-24(9-8-21(29(32)37)19-4-2-1-3-5-19)25(22)33(28(36)20-6-7-20)26(23)27(35)31-15-12-18-10-13-30-14-11-18/h1-5,8-11,13-14,20,22-23,25-26,34H,6-7,12,15-17H2,(H,31,35)/t22-,23-,25+,26-/m1/s1	C1CC1C(=O)N2[C@H]3[C@H](CN4C3=CC=C(C4=O)C5=CC=CC=C5)[C@H]([C@@H]2C(=O)NCCC6=CC=NC=C6)CO	C29H30N4O4				lincs	LSM-10577;	;formula	C29H30N4O4
chebi:16114		chebi:14576	chebi:18492	chebi:25177	chebi:27497		medicarpin		C16H14O4	COc1ccc2C3COc4cc(O)ccc4C3Oc2c1	9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol	NSRJSISNDPOJOP-UHFFFAOYSA-N	270.28000	InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3		chebi:26377		beilstein	1322055;	;formula	C16H14O4
chebi:93689				5-bromo-2-[[(4-tert-butylphenyl)-oxomethyl]amino]-4-chlorobenzoic acid		C18H17BrClNO3	InChI=1S/C18H17BrClNO3/c1-18(2,3)11-6-4-10(5-7-11)16(22)21-15-9-14(20)13(19)8-12(15)17(23)24/h4-9H,1-3H3,(H,21,22)(H,23,24)	LWAMRPSNUXYBFU-UHFFFAOYSA-N	410.690	CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2C(=O)O)Br)Cl		chebi:22702		lincs	LSM-4169;	;formula	C18H17BrClNO3
chebi:95934				4-[[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C30H36N2O6S/c1-20-7-5-6-8-26(20)25-13-14-29-27(15-25)38-28(21(2)16-32(22(3)19-33)39(29,36)37)18-31(4)17-23-9-11-24(12-10-23)30(34)35/h5-15,21-22,28,33H,16-19H2,1-4H3,(H,34,35)/t21-,22-,28-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	C30H36N2O6S	VHCZRFPKNWPULV-DQCZWYHMSA-N	552.684		chebi:22723		lincs	LSM-7313;	;formula	C30H36N2O6S
chebi:48691				3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid		184.18918	3-[rel-(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid	3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propionic acid	C9H12O4	3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid		chebi:25384		formula	C9H12O4
chebi:86162				1-tetradecanoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine		PC(14:0/22:6)	Phosphatidylcholine(14:0/22:6w3)	Phosphatidylcholine(14:0/22:6n3)	PC(14:0/22:6n3)	GPCho(14:0/22:6n3)	InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,25,27,31,33,42H,6-7,9,11-13,15,17-18,21,24,26,28-30,32,34-41H2,1-5H3/b10-8-,16-14-,20-19-,23-22-,27-25-,33-31-/t42-/m1/s1	PC(14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	(2R)-2-{[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy}-3-(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	GPCho(14:0/22:6w3)	1-Myristoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(14:0/22:6)	778.04990	HAIPHKFLSXSDAN-BLOCXYQCSA-N	CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	GPCho(14:0/22:6)	PC(14:0/22:6w3)	C44H76NO8P		chebi:87691	chebi:66856		hmdb	HMDB07892;	;formula	C44H76NO8P;	;lipid_maps_instance	LMGP01010512
chebi:301				(-)-alpha-phellandrene		(5R)-2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene	(4R)-p-mentha-1(6),2-diene	(R)-5-isopropyl-2-methylcyclohexa-1,3-diene	136.23404	[H][C@@]1(CC=C(C)C=C1)C(C)C	(5R)-2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1	(R)-(-)-alpha-Phellandrene	alpha-phellandrene l-form	(5R)-5-isopropyl-2-methylcyclohexa-1,3-diene	(4R)-p-mentha-1,5-diene	(R)-2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene	OGLDWXZKYODSOB-SNVBAGLBSA-N	C10H16		chebi:50035		beilstein	5239645	2497824	4290853;	;kegg	C09875;	;formula	C10H16;	;lipid_maps_instance	LMPR01020061	LMPR0102090021;	;cas	4221-98-1	99-83-2;	;reaxys	4290853;	;knapsack	C00003051;	;pmid	16780354
chebi:90773				13(S)-HOTrE(1-)		13S-HOTrE	InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1	(9Z,11E,13S,15Z)-13-hydroxyoctadecatrienoate	KLLGGGQNRTVBSU-FQSPHKRJSA-M	(9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoate	C18H29O3	C(CCCC([O-])=O)CCC/C=C\\C=C\\[C@H](C/C=C\\CC)O	293.422		chebi:57560	chebi:131871		pmid	22984144;	;formula	C18H29O3
chebi:68539				2-oleoyl-1-palmitoyl-3-alpha-D-glucosyl-sn-glycerol		757.08930	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	GJPFUHJUTMNEJR-PPEXIWMNSA-N	InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3/b18-17-/t36-,37-,40-,41+,42-,43+/m1/s1	(2S)-1-(alpha-D-glucopyranosyloxy)-3-(hexadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate	C43H80O10	Glc-DAG-s5	2-O-oleoyl-1-O-palmitoyl-3-O-alpha-D-glucosyl-sn-glycerol		chebi:67149		pmid	21892173;	;formula	C43H80O10
chebi:90090				N-acyl-L-tyrosine		208.191	C10H10NO4R	C=1(C[C@@H](C(O)=O)NC(=O)*)C=CC(O)=CC1		chebi:21644		formula	C10H10NO4R
chebi:58126				porphobilinogen(1-)		[NH3+]Cc1[nH]cc(CCC([O-])=O)c1CC([O-])=O	225.22120	3-[5-(azaniumylmethyl)-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate	InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)/p-1	QSHWIQZFGQKFMA-UHFFFAOYSA-M	porphobilinogen anion	C10H13N2O4	porphobilinogen		chebi:35693		formula	C10H13N2O4
chebi:96420				4-[(4S,5S)-5-[[[cyclobutyl(oxo)methyl]-methylamino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		C29H39N3O6S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@@H]1CN(C)C(=O)C4CCC4)[C@H](C)CO	InChI=1S/C29H39N3O6S/c1-19-16-32(20(2)18-33)39(36,37)27-14-13-24(21-9-11-23(12-10-21)28(34)30(3)4)15-25(27)38-26(19)17-31(5)29(35)22-7-6-8-22/h9-15,19-20,22,26,33H,6-8,16-18H2,1-5H3/t19-,20+,26+/m0/s1	SWUCWXMCDNCWDY-OUDXUNEISA-N	557.704		chebi:22702		lincs	LSM-7799;	;formula	C29H39N3O6S
chebi:120574				6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-ethyl-1H-pyrimidine-2,4-dione		FFJDLOLHSBSSKN-UHFFFAOYSA-N	C13H19N3O4	InChI=1S/C13H19N3O4/c1-2-16-11(17)9-10(14-12(16)18)15-5-3-13(4-6-15)19-7-8-20-13/h9H,2-8H2,1H3,(H,14,18)	CCN1C(=O)C=C(NC1=O)N2CCC3(CC2)OCCO3	281.308				lincs	LSM-32017;	;formula	C13H19N3O4
chebi:112888				1-[[4-[(3,4-dichlorophenyl)thio]-3-pyridinyl]sulfonyl]-3-propylurea		GGSAANBFYTYUOT-UHFFFAOYSA-N	CCCNC(=O)NS(=O)(=O)C1=C(C=CN=C1)SC2=CC(=C(C=C2)Cl)Cl	420.337	InChI=1S/C15H15Cl2N3O3S2/c1-2-6-19-15(21)20-25(22,23)14-9-18-7-5-13(14)24-10-3-4-11(16)12(17)8-10/h3-5,7-9H,2,6H2,1H3,(H2,19,20,21)	C15H15Cl2N3O3S2		chebi:35683		lincs	LSM-24298;	;formula	C15H15Cl2N3O3S2
chebi:96943				2-fluoro-N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3F)[C@@H](C)CO	MFABSAUNVKQXNQ-ZWOKBUDYSA-N	C22H32FN5O5S	497.585	InChI=1S/C22H32FN5O5S/c1-16-12-27(17(2)14-29)22(30)9-6-10-28-18(11-24-25-28)15-33-20(16)13-26(3)34(31,32)21-8-5-4-7-19(21)23/h4-5,7-8,11,16-17,20,29H,6,9-10,12-15H2,1-3H3/t16-,17-,20-/m0/s1		chebi:24995		lincs	LSM-8322;	;formula	C22H32FN5O5S
chebi:76679				(3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA		C51H82N7O18P3S	(R)-3-hydroxy-(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA	InChI=1S/C51H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,37-40,44-46,50,59,62-63H,4,7,10,13,16,19,22-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t39-,40-,44-,45-,46+,50-/m1/s1	1206.21900	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(R)-3-hydroxy-(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriaconta-12,15,18,21,24,27-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-coenzyme A	LWQPMSHNJXBNDV-JAGNYNQQSA-N		chebi:15456	chebi:51006	chebi:20060	chebi:61910		formula	C51H82N7O18P3S
chebi:70094				1-[(2E)-7-(3,4-methylenedioxyphenyl)-2-heptenoyl]pyrrolidine		O=C(\\C=C\\CCCCc1ccc2OCOc2c1)N1CCCC1	AXDKDWWPOMVARR-XBXARRHUSA-N	C18H23NO3	InChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h4,8-10,13H,1-3,5-7,11-12,14H2/b8-4+	301.38010				pmid	21158422;	;formula	C18H23NO3
chebi:52116				DND-26 dye		CN(C)CCNC(=O)CCC1=[N+]2C(C=C1)=Cc1c(C)cc(C)n1[B-]2(F)F	SXZBATLAPYSXND-UHFFFAOYSA-N	362.22500	LysoTracker Green DND-26	C18H25BF2N4O	(N-[2-(dimethylamino)ethyl]-3-{2-[(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)methylidene]-2H-pyrrol-5-yl-kappaN}propanamidato)(difluoro)boron	InChI=1S/C18H25BF2N4O/c1-13-11-14(2)24-17(13)12-16-6-5-15(25(16)19(24,20)21)7-8-18(26)22-9-10-23(3)4/h5-6,11-12H,7-10H2,1-4H3,(H,22,26)				formula	C18H25BF2N4O
chebi:111774				1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C28H36F3N5O5	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	579.612	InChI=1S/C28H36F3N5O5/c1-16(2)32-27(40)35(5)14-24-17(3)13-36(18(4)15-37)25(38)22-12-21(10-11-23(22)41-24)34-26(39)33-20-8-6-19(7-9-20)28(29,30)31/h6-12,16-18,24,37H,13-15H2,1-5H3,(H,32,40)(H2,33,34,39)/t17-,18-,24+/m0/s1	GUUFQQDCAZBWHX-LLJLJFOGSA-N				lincs	LSM-23187;	;formula	C28H36F3N5O5
chebi:34011				(R)-AMAA		(R)-AMAA	InChI=1S/C6H8N2O4/c1-2-3(4(7)6(10)11)5(9)8-12-2/h4H,7H2,1H3,(H,8,9)(H,10,11)/t4-/m1/s1	XIHYCWZNHQMZSX-SCSAIBSYSA-N	C6H8N2O4	172.139	Cc1onc(O)c1[C@@H](N)C(O)=O	(R)-2-Amino-2-(3-hydroxy-5-methyl-4-isoxazolyl)acetic acid		chebi:83925		kegg	C13739;	;formula	C6H8N2O4
chebi:77681				1-palmityl-2-acetyl-3-lauroyl-sn-glycerol		1-O-hexadecyl-2-acetyl-3-dodecanoyl-sn-glycerol	CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCC)OC(C)=O	(2R)-2-acetoxy-3-(hexadecyloxy)propyl laurate	540.85830	AFPSUMOSKZMZGD-JGCGQSQUSA-N	C33H64O5	(2R)-2-acetoxy-3-(hexadecyloxy)propyl dodecanoate	InChI=1S/C33H64O5/c1-4-6-8-10-12-14-15-16-17-18-20-22-24-26-28-36-29-32(38-31(3)34)30-37-33(35)27-25-23-21-19-13-11-9-7-5-2/h32H,4-30H2,1-3H3/t32-/m1/s1	1-hexadecyl-2-acetyl-3-dodecanoyl-sn-glycerol		chebi:17473	chebi:87659		formula	C33H64O5
chebi:87563				(3S)-3-hydroxytetracosanoyl-CoA(4-)		(3S)-hydroxytetracosanoyl-CoA	(3S)-3-hydroxylignoceroyl-coenzyme A(4-)	(3S)-3-hydroxylignoceroyl-CoA(4-)	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t33-,34+,38+,39+,40-,44+/m0/s1	1130.126	C45H78N7O18P3S	QIBKBVRVOFIKLN-JFUOOTSJSA-J	(3S)-3-hydroxytetracosanoyl-coenzyme A(4-)		chebi:65051		formula	C45H78N7O18P3S
chebi:71513				cyanidin 3,7-di-O-beta-D-glucoside betaine		InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-16(41-27-24(38)22(36)20(34)18(8-29)43-27)25(40-15(11)5-10)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1	ULXBEUBSYSSVTP-ZOTFFYTFSA-N	C27H30O16	OC[C@H]1O[C@@H](Oc2cc([O-])c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([o+]c3c2)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	2-(3,4-dihydroxyphenyl)-3,7-bis(beta-D-glucopyranosyloxy)chromenium-5-olate	cyanidin 3,7-di-O-beta-D-glucoside	610.51750				formula	C27H30O16
chebi:113726				1-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea		440.536	SSJJWSMGDNAKCS-CSODHUTKSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)C)[C@H](C)CO	InChI=1S/C24H32N4O4/c1-16-13-28(17(2)15-29)23(30)19-11-8-12-20(22(19)32-21(16)14-27(3)4)26-24(31)25-18-9-6-5-7-10-18/h5-12,16-17,21,29H,13-15H2,1-4H3,(H2,25,26,31)/t16-,17+,21+/m0/s1	C24H32N4O4				lincs	LSM-25158;	;formula	C24H32N4O4
chebi:22951				butanone		butanones		chebi:17087		
chebi:121972				1-[[(2-chlorophenyl)-oxomethyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea		C15H11ClF3N3OS	373.782	InChI=1S/C15H11ClF3N3OS/c16-12-7-2-1-6-11(12)13(23)21-22-14(24)20-10-5-3-4-9(8-10)15(17,18)19/h1-8H,(H,21,23)(H2,20,22,24)	DUNLTDLRKRNYCT-UHFFFAOYSA-N	C1=CC=C(C(=C1)C(=O)NNC(=S)NC2=CC=CC(=C2)C(F)(F)F)Cl				lincs	LSM-33415;	;formula	C15H11ClF3N3OS
chebi:114851				1-[4-[(2-hydroxy-5-methylphenyl)-oxomethyl]-1-pyrazolyl]-2-(2-methyl-4-thiazolyl)ethanone		CC1=CC(=C(C=C1)O)C(=O)C2=CN(N=C2)C(=O)CC3=CSC(=N3)C	InChI=1S/C17H15N3O3S/c1-10-3-4-15(21)14(5-10)17(23)12-7-18-20(8-12)16(22)6-13-9-24-11(2)19-13/h3-5,7-9,21H,6H2,1-2H3	C17H15N3O3S	341.386	WTAJHNPXWRFBGT-UHFFFAOYSA-N				lincs	LSM-26313;	;formula	C17H15N3O3S
chebi:120992				LSM-32435		CC1=CC(=CC=C1)N2C(=O)C3=C(N4C2=NNC4=S)SC5=C3CCC5	NNFIWDIVJBUAPK-UHFFFAOYSA-N	C17H14N4OS2	InChI=1S/C17H14N4OS2/c1-9-4-2-5-10(8-9)20-14(22)13-11-6-3-7-12(11)24-15(13)21-16(20)18-19-17(21)23/h2,4-5,8H,3,6-7H2,1H3,(H,19,23)	354.452				lincs	LSM-32435;	;formula	C17H14N4OS2
chebi:91396				4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(3-piperidinylmethoxy)-4-imidazo[4,5-c]pyridinyl]-2-methyl-3-butyn-2-ol		CCN1C2=C(C(=NC=C2OCC3CCCNC3)C#CC(C)(C)O)N=C1C4=NON=C4N	KGPGFQWBCSZGEL-UHFFFAOYSA-N	425.485	InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)	C21H27N7O3				lincs	LSM-1128;	;formula	C21H27N7O3
chebi:104142				3-[[5,5-dimethyl-3-(4-morpholinyl)-1-cyclohex-2-enylidene]amino]-N,N-dimethylaniline		327.465	CC1(CC(=CC(=NC2=CC(=CC=C2)N(C)C)C1)N3CCOCC3)C	InChI=1S/C20H29N3O/c1-20(2)14-17(13-19(15-20)23-8-10-24-11-9-23)21-16-6-5-7-18(12-16)22(3)4/h5-7,12-13H,8-11,14-15H2,1-4H3	C20H29N3O	NVKIURJVXMOXJA-UHFFFAOYSA-N		chebi:23665		lincs	LSM-15501;	;formula	C20H29N3O
chebi:57296				(-)-ureidoglycolate		C3H5N2O4	133.08280	NWZYYCVIOKVTII-SFOWXEAESA-M	(2S)-(carbamoylamino)(hydroxy)acetate	NC(=O)N[C@@H](O)C([O-])=O	InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/p-1/t1-/m0/s1	(S)-ureidoglycolate		chebi:36059		formula	C3H5N2O4
chebi:59540				(+)-rolipram		275.34280	[H][C@@]1(CNC(=O)C1)c1ccc(OC)c(OC2CCCC2)c1	(S)-(+)-rolipram	(4S)-4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one	InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m1/s1	C16H21NO3	HJORMJIFDVBMOB-GFCCVEGCSA-N		chebi:104872		cas	85416-73-5;	;lincs	LSM-25607;	;formula	C16H21NO3
chebi:63092				methyl purine-6-carboxylate		methyl 9H-purine-6-carboxylate	COC(=O)c1ncnc2[nH]cnc12	InChI=1S/C7H6N4O2/c1-13-7(12)5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H,8,9,10,11)	purine-6-caboxylic acid methyl ester	178.14810	C7H6N4O2	HILMMWCZVHCJNL-UHFFFAOYSA-N		chebi:25248		pmid	14253484;	;formula	C7H6N4O2;	;reaxys	521857
chebi:105781				N-(2-methyl-5-nitrophenyl)-4,6-bis(1-pyrrolidinyl)-1,3,5-triazin-2-amine		C18H23N7O2	OCWNPSSCQWGLKS-UHFFFAOYSA-N	CC1=C(C=C(C=C1)[N+](=O)[O-])NC2=NC(=NC(=N2)N3CCCC3)N4CCCC4	369.422	InChI=1S/C18H23N7O2/c1-13-6-7-14(25(26)27)12-15(13)19-16-20-17(23-8-2-3-9-23)22-18(21-16)24-10-4-5-11-24/h6-7,12H,2-5,8-11H2,1H3,(H,19,20,21,22)				lincs	LSM-17143;	;formula	C18H23N7O2
chebi:35399				D-tartrate(1-)		(2S,3S)-3-carboxy-2,3-dihydroxypropanoate	FEWJPZIEWOKRBE-LWMBPPNESA-M	O[C@@H]([C@H](O)C([O-])=O)C(O)=O	C4H5O6	InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2-/m0/s1	149.07890		chebi:35397		beilstein	3905888;	;gmelin	326915;	;formula	C4H5O6;	;metacyc	D-TARTRATE
chebi:51281				O-methyl ethanethioate		DTOZRCOCJVVION-UHFFFAOYSA-N	O-methyl ethanethioate	CH3C(S)OCH3	COC(C)=S	C3H6OS	90.14514	CH3C(=S)OCH3	InChI=1S/C3H6OS/c1-3(5)4-2/h1-2H3		chebi:51278		beilstein	1736663;	;cas	21119-13-1;	;formula	C3H6OS
chebi:34743				Esprocarb		Esprocarb	BXEHUCNTIZGSOJ-UHFFFAOYSA-N	265.416	CCN(C(C)C(C)C)C(=O)SCc1ccccc1	InChI=1S/C15H23NOS/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3	C15H23NOS				cas	85785-20-2;	;kegg	C14526;	;formula	C15H23NOS
chebi:52374				N-(2-hydroxyhexacosanyl)-(4R)-phytosphingosine		N-(2-hydroxyhexacosanoyl)-phytoceramide	cer3_26	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexacosanamide	712.18120	C44H89NO5	ceramide-3 (phytosphingosine:N-C26:2OH)	InChI=1S/C44H89NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-43,46-49H,3-39H2,1-2H3,(H,45,50)/t40-,41+,42?,43-/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	N-(2-hydroxyhexacosanoyl)-4S-hydroxysphinganine	XNLFLZXNXQVPII-YIWOKQJZSA-N	Cer(t18:0/26:0(2-OH))	N-(2-hydroxyhexacosanyl)-(4R)-phytosphingosine		chebi:64958		reaxys	8821426;	;formula	C44H89NO5;	;lipid_maps_instance	LMSP02030003
chebi:97627				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		553.734	DPWBPPWCHVQSHF-RPQPUBLWSA-N	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C	C32H47N3O5	InChI=1S/C32H47N3O5/c1-6-17-34(5)21-30-23(2)20-35(24(3)22-36)32(38)28-19-27(33-31(37)26-13-8-7-9-14-26)15-16-29(28)40-25(4)12-10-11-18-39-30/h7-9,13-16,19,23-25,30,36H,6,10-12,17-18,20-22H2,1-5H3,(H,33,37)/t23-,24+,25+,30-/m0/s1		chebi:24995		lincs	LSM-9006;	;formula	C32H47N3O5
chebi:114359				N-[4-(1-azepanyl)phenyl]-2-chloroacetamide		266.767	InChI=1S/C14H19ClN2O/c15-11-14(18)16-12-5-7-13(8-6-12)17-9-3-1-2-4-10-17/h5-8H,1-4,9-11H2,(H,16,18)	C14H19ClN2O	MGNASFRGYKAMPD-UHFFFAOYSA-N	C1CCCN(CC1)C2=CC=C(C=C2)NC(=O)CCl		chebi:13248		lincs	LSM-25819;	;formula	C14H19ClN2O
chebi:99433				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		IKYPBPDRSBKALY-XFAFFCHDSA-N	C29H30N2O7	InChI=1S/C29H30N2O7/c32-17-27-24(31-29(34)20-8-13-25-26(14-20)36-18-35-25)12-11-23(38-27)15-28(33)30-16-19-6-9-22(10-7-19)37-21-4-2-1-3-5-21/h1-10,13-14,23-24,27,32H,11-12,15-18H2,(H,30,33)(H,31,34)/t23-,24+,27-/m0/s1	518.559	C1C[C@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC=C(C=C2)OC3=CC=CC=C3)CO)NC(=O)C4=CC5=C(C=C4)OCO5		chebi:35618		lincs	LSM-10812;	;formula	C29H30N2O7
chebi:100977				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(1-oxopropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,5-difluorophenyl)methyl]acetamide		CCC(=O)N1C[C@H](COC[C@H]2[C@H]1CC[C@H](O2)CC(=O)NCC3=CC(=CC(=C3)F)F)O	426.455	LJZGTTWSAOWWCB-HCXYKTFWSA-N	C21H28F2N2O5	InChI=1S/C21H28F2N2O5/c1-2-21(28)25-10-16(26)11-29-12-19-18(25)4-3-17(30-19)8-20(27)24-9-13-5-14(22)7-15(23)6-13/h5-7,16-19,26H,2-4,8-12H2,1H3,(H,24,27)/t16-,17+,18-,19+/m1/s1				lincs	LSM-12350;	;formula	C21H28F2N2O5
chebi:18399		chebi:14007	chebi:23349	chebi:2248		codeinone		InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1	C18H19NO3	297.34840	3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6-one	Codeinone	(5alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-one	XYYVYLMBEZUESM-CMKMFDCUSA-N	[H][C@]12C=CC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45				cas	467-13-0;	;kegg	C06171;	;knapsack	C00027603;	;formula	C18H19NO3
chebi:104395				(4S,7S,8R)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		484.611	VUTYSYZKXJFCMD-FTRWYGJKSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	InChI=1S/C22H36N4O6S/c1-14(2)23-22(28)26-11-15(3)20(31-6)12-25(5)21(27)18-10-17(24-33(7,29)30)8-9-19(18)32-13-16(26)4/h8-10,14-16,20,24H,11-13H2,1-7H3,(H,23,28)/t15-,16-,20-/m0/s1	C22H36N4O6S		chebi:24995		lincs	LSM-15759;	;formula	C22H36N4O6S
chebi:95119				LSM-6384		InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16?,17?,18?,20?,21?,22-/m0/s1	C22H27NO2	CC12CCC3C(C1CC[C@]2(C#C)O)CCC4=CC5=C(CC34C)C=NO5	337.456	POZRVZJJTULAOH-ZIKCMSSPSA-N				lincs	LSM-6384;	;formula	C22H27NO2
chebi:107693				2-(1-imidazolyl)-4-phenyl-6-(4-phenyl-1-piperazinyl)-1,3,5-triazine		383.450	InChI=1S/C22H21N7/c1-3-7-18(8-4-1)20-24-21(26-22(25-20)29-12-11-23-17-29)28-15-13-27(14-16-28)19-9-5-2-6-10-19/h1-12,17H,13-16H2	C22H21N7	KOGKLWVBRDGPOX-UHFFFAOYSA-N	C1CN(CCN1C2=CC=CC=C2)C3=NC(=NC(=N3)N4C=CN=C4)C5=CC=CC=C5				lincs	LSM-19072;	;formula	C22H21N7
chebi:36405				2-aminohexanoic acid		131.17296	Nle	2-aminohexanoic acid	norleucine	InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)	CCCCC(N)C(O)=O	C6H13NO2	LRQKBLKVPFOOQJ-UHFFFAOYSA-N		chebi:83925		wikipedia	Norleucine;	;beilstein	1721748;	;formula	C6H13NO2;	;gmelin	464584;	;cas	616-06-8;	;pmid	22770225;	;reaxys	1721748
chebi:106203				2-(dimethylamino)-N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		C26H33N5O4	479.572	ATGVLJGFQJXEPR-YDHSSHFGSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO	InChI=1S/C26H33N5O4/c1-18-14-31(19(2)17-32)26(34)22-11-21(9-8-20-7-6-10-27-12-20)13-28-25(22)35-23(18)15-30(5)24(33)16-29(3)4/h6-7,10-13,18-19,23,32H,14-17H2,1-5H3/t18-,19-,23-/m0/s1				lincs	LSM-17564;	;formula	C26H33N5O4
chebi:15426		chebi:10791	chebi:44845	chebi:4411	chebi:14113		deoxyamidinoproclavaminic acid		deoxyamidinoproclavaminic acid	Deoxyguanidinoproclavaminic acid	UYADDEKIZFRINK-LURJTMIESA-N	NC(=N)NCCC[C@H](N1CCC1=O)C(O)=O	228.24850	DEOXYGUANIDINOPROCLAVAMINIC ACID	(2S)-5-carbamimidamido-2-(2-oxoazetidin-1-yl)pentanoic acid	C9H16N4O3	Deoxyamidinoproclavaminate	InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1	Deoxyguanidinoproclavaminate		chebi:35627	chebi:25384		beilstein	6145950;	;drugbank	DB02475;	;pdbechem	PCX;	;kegg	C06656;	;formula	C9H16N4O3
chebi:129615				1-[(1R)-1'-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-1-propanone		CCC(=O)N1CC2(CCN(CC2)CC3=CC=C(C=C3)Cl)C4=C([C@@H]1CO)N(C5=C4C=CC(=C5)OC)C	C28H34ClN3O3	InChI=1S/C28H34ClN3O3/c1-4-25(34)32-18-28(11-13-31(14-12-28)16-19-5-7-20(29)8-6-19)26-22-10-9-21(35-3)15-23(22)30(2)27(26)24(32)17-33/h5-10,15,24,33H,4,11-14,16-18H2,1-3H3/t24-/m0/s1	XDANQGKQJDFUGD-DEOSSOPVSA-N	496.042				lincs	LSM-41166;	;formula	C28H34ClN3O3
chebi:85434				3'-MANT-GDP		CNc1ccccc1C(=O)O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O	3'-O-[2-(methylamino)benzoyl]guanosine 5'-(trihydrogen diphosphate)	DAJQUPOUYBWRQQ-XNIJJKJLSA-N	576.34780	3'-O-(N-methylanthraniloyl)-GDP	3'-O-(N-methylanthraniloyl)guanosine 5'-diphosphate	InChI=1S/C18H22N6O12P2/c1-20-9-5-3-2-4-8(9)17(27)35-13-10(6-33-38(31,32)36-37(28,29)30)34-16(12(13)25)24-7-21-11-14(24)22-18(19)23-15(11)26/h2-5,7,10,12-13,16,20,25H,6H2,1H3,(H,31,32)(H2,28,29,30)(H3,19,22,23,26)/t10-,12-,13-,16-/m1/s1	C18H22N6O12P2		chebi:37038		formula	C18H22N6O12P2
chebi:103318				LSM-14662		CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3CCC(F)(F)F)CN2C1=O)CO)C(=O)NCCC4=CC=NC=C4	490.519	GMFBTTQFVVUQAX-VXSCBNMQSA-N	C25H29F3N4O3	InChI=1S/C25H29F3N4O3/c1-2-3-17-4-5-19-22-21(23(34)30-12-8-16-6-10-29-11-7-16)18(15-33)20(14-32(19)24(17)35)31(22)13-9-25(26,27)28/h2-7,10-11,18,20-22,33H,8-9,12-15H2,1H3,(H,30,34)/t18-,20-,21+,22+/m0/s1		chebi:46770		lincs	LSM-14662;	;formula	C25H29F3N4O3
chebi:61716				alpha-Kdo-CH2OH-(2->4)-alpha-Kdo		[H][C@@]1(O[C@@](CO)(C[C@@H](O)[C@H]1O)O[C@@H]1C[C@@](O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)[C@H](O)CO	444.38510	3-deoxy-alpha-D-manno-oct-2-ulopyranosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	3-deoxy-4-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranosyl)-alpha-D-manno-oct-2-ulopyranosonic acid	InChI=1S/C16H28O14/c17-3-7(21)12-10(23)6(20)1-15(5-19,29-12)28-9-2-16(27,14(25)26)30-13(11(9)24)8(22)4-18/h6-13,17-24,27H,1-5H2,(H,25,26)/t6-,7-,8-,9-,10-,11-,12-,13-,15-,16-/m1/s1	IPWKDSPGIAMLLJ-VSHXQWHESA-N	C16H28O14	alpha-KdoC1red-(2->4)-alpha-Kdo				pmid	18272175;	;formula	C16H28O14
chebi:39030				perfluoro-N-cyclohexylpyrrolidine		C10F19N	FCHP	495.08340	F-N-cyclohexylpyrrolidine	FC1(F)N(C(F)(F)C(F)(F)C1(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	ZYYBBMCBAFICKK-UHFFFAOYSA-N	InChI=1S/C10F19N/c11-1(12)2(13,14)4(17,18)8(25,5(19,20)3(1,15)16)30-9(26,27)6(21,22)7(23,24)10(30,28)29	2,2,3,3,4,4,5,5-octafluoro-1-(undecafluorocyclohexyl)pyrrolidine				beilstein	3574673;	;formula	C10F19N
chebi:73770				Ala-Leu		202.25080	N-L-Alanyl-L-leucine	L-alanyl-L-leucine	alanylleucine	CC(C)C[C@H](NC(=O)[C@H](C)N)C(O)=O	Alanyl-Leucine	AL	L-Ala-L-Leu	InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1	C9H18N2O3	RDIKFPRVLJLMER-BQBZGAKWSA-N		chebi:46761		cas	3303-34-2;	;hmdb	HMDB28691;	;metacyc	CPD-13398;	;formula	C9H18N2O3;	;reaxys	1726651
chebi:70502				nor-6,7-secoangustilobine A, (rel)-		C19H22N2O3	326.38960	rel-methyl(3S,3aR,7aS)-7a-ethenyl-3-(1H-indol-2-yl)-2,3a,4,5,6,7-hexahydrofuro[2,3-c]pyridine-3-carboxylate	[H][C@]12CCNC[C@]1(OC[C@@]2(C(=O)OC)c1cc2ccccc2[nH]1)C=C	KZLFAYYOKRWYDO-IPELMVKDSA-N	InChI=1S/C19H22N2O3/c1-3-18-11-20-9-8-15(18)19(12-24-18,17(22)23-2)16-10-13-6-4-5-7-14(13)21-16/h3-7,10,15,20-21H,1,8-9,11-12H2,2H3/t15-,18+,19-/m0/s1				pmid	21043460;	;formula	C19H22N2O3
chebi:69505				rubiarbonone E 19-acetate		512.72050	C32H48O5	UQQISWXMPCJXQY-DMDMSIRMSA-N	InChI=1S/C32H48O5/c1-18(2)21-15-23(37-19(3)34)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)22(35)16-24-28(4,5)25(36)10-11-29(20,24)6/h9-11,18,21-24,26-27,33,35H,12-17H2,1-8H3/t21-,22-,23+,24-,26-,27+,29+,30-,31+,32+/m0/s1	CC(C)[C@@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)C=C[C@]4(C)C3=CC[C@]21C	(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-6-hydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-9-oxo-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,11a,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-1-yl acetate	19alpha-acetoxy-7beta,28-dihydroxyarbor-1,9(11)-dien-3-one		chebi:47622	chebi:51689	chebi:36130		pmid	21973054;	;formula	C32H48O5;	;reaxys	22020816
chebi:94052				N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenoxy)acetamide		InChI=1S/C21H14ClN3O5/c22-17-4-2-1-3-16(17)21-24-18-11-13(5-10-19(18)30-21)23-20(26)12-29-15-8-6-14(7-9-15)25(27)28/h1-11H,12H2,(H,23,26)	C21H14ClN3O5	423.807	C1=CC=C(C(=C1)C2=NC3=C(O2)C=CC(=C3)NC(=O)COC4=CC=C(C=C4)[N+](=O)[O-])Cl	FUGVWRCCVMXWPU-UHFFFAOYSA-N		chebi:35618		lincs	LSM-4652;	;formula	C21H14ClN3O5
chebi:132228				(13S,14S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid		(4Z,7Z,9E,11E)-12-{(2S,3S)-3-[(2Z,5Z)-octa-2,5-dien-1-yl]oxiran-2-yl}dodeca-4,7,9,11-tetraenoic acid	(13S,14S)-epoxymaresin	C(/C=C\\C/C=C\\CC)[C@H]1[C@H](/C=C/C=C/C=C\\C/C=C\\CCC(O)=O)O1	342.473	InChI=1S/C22H30O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,9-15,18,20-21H,2,5,8,16-17,19H2,1H3,(H,23,24)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21-/m0/s1	C22H30O3	(13S,14S)-epoxy-DHA	FFAHMRSFNLJTHE-WGHUZSCTSA-N		chebi:15904	chebi:26208	chebi:61498		pmid	23504711;	;formula	C22H30O3
chebi:88785				Butenylcarnitine		HQDBMDGXEZLSNK-CYNONHLPSA-N	InChI=1S/C11H19NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h5-6,9H,7-8H2,1-4H3/b6-5+/t9-/m0/s1	(3S)-3-[(2E)-but-2-enoyloxy]-4-(trimethylazaniumyl)butanoate	229.273	C11H19NO4	Butenyl-L-carnitine	[C@@H](CC([O-])=O)(OC(\\C=C\\C)=O)C[N+](C)(C)C		chebi:17387		hmdb	HMDB13126;	;pmid	24023812;	;formula	C11H19NO4
chebi:85492				4-hydroxy-6-(17-hydroxy-2-oxoheptadecyl)pyran-2-one		4-hydroxy-6-(17-hydroxy-2-oxoheptadecyl)-2H-pyran-2-one	4-hydroxy-6-(17-hydroxy-2-oxoheptadecyl)pyran-2-one	C22H36O5	InChI=1S/C22H36O5/c23-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19(24)16-21-17-20(25)18-22(26)27-21/h17-18,23,25H,1-16H2	DYSSQVXLNGGFFX-UHFFFAOYSA-N	OCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1	16-hydroxyhexadecanoyl tetraketide pyrone	380.51820		chebi:85511	chebi:15734		pmid	15984864;	;formula	C22H36O5;	;reaxys	10210794
chebi:64104				sodium 8-bromo-3',5'-cyclic GMP		8-bromo cGMP sodium salt	InChI=1S/C10H11BrN5O7P.Na/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5;/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18);/q;+1/p-1/t2-,4-,5-,8-;/m1./s1	8-bromoguanosine 3',5'-cyclic phosphate sodium	446.08300	[Na+].Nc1nc2n([C@@H]3O[C@@H]4COP([O-])(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1	sodium 8-bromoguanosine 3',5'-cyclic phosphate	8-bromoguanosine 3',5'-cyclic phosphate sodium salt	sodium 8-bromoguanosine 3',5'-phosphate	ZJRFCXHKYQVNFK-YEOHUATISA-M	C10H10BrN5NaO7P				reaxys	8378760;	;formula	C10H10BrN5NaO7P
chebi:127190				[(2R,3R)-3-phenyl-6-(2-thiazolylmethyl)-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol		C1C2(CN1CC3=NC=CS3)[C@@H]([C@@H](N2CCC(F)(F)F)CO)C4=CC=CC=C4	YPMHUUPJSIUGKO-DOTOQJQBSA-N	InChI=1S/C19H22F3N3OS/c20-19(21,22)6-8-25-15(11-26)17(14-4-2-1-3-5-14)18(25)12-24(13-18)10-16-23-7-9-27-16/h1-5,7,9,15,17,26H,6,8,10-13H2/t15-,17+/m0/s1	397.459	C19H22F3N3OS				lincs	LSM-38750;	;formula	C19H22F3N3OS
chebi:74044				5-chloro-4-hydroxy-2-oxopentanoic acid		166.56000	C5H7ClO4	InChI=1S/C5H7ClO4/c6-2-3(7)1-4(8)5(9)10/h3,7H,1-2H2,(H,9,10)	5-chloro-4-hydroxy-2-oxopentanoic acid	FHWPHVIGZZAXIQ-UHFFFAOYSA-N	OC(CCl)CC(=O)C(O)=O		chebi:35970	chebi:35910		formula	C5H7ClO4
chebi:98782				LSM-10161		C21H22FN3O4	CN(C)C(=O)[C@@H]1[C@H]([C@@H]2CN3C(=O)C=CC=C3[C@H]1N2C(=O)C4=CC=C(C=C4)F)CO	InChI=1S/C21H22FN3O4/c1-23(2)21(29)18-14(11-26)16-10-24-15(4-3-5-17(24)27)19(18)25(16)20(28)12-6-8-13(22)9-7-12/h3-9,14,16,18-19,26H,10-11H2,1-2H3/t14-,16-,18+,19+/m0/s1	399.416	BBMUHFCQMOUBDR-IAAVTCLWSA-N				lincs	LSM-10161;	;formula	C21H22FN3O4
chebi:106763				N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C	C31H45N3O5	ZJHDPNYYPDHDNF-CDLOMYRSSA-N	539.707	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-33(4)5/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23+,24-,29-/m1/s1		chebi:24995		lincs	LSM-18118;	;formula	C31H45N3O5
chebi:29251				disulfite		WBZKQQHYRPRKNJ-UHFFFAOYSA-L	S(S([O-])=O)([O-])(=O)=O	InChI=1S/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)/p-2	metabisulfite	[S2O5](2-)	pentaoxido-1kappa(3)O,2kappa(2)O-disulfate(S--S)(2-)	[O(O)2SS(O)O](2-)	disulfite	O5S2	144.129				cas	23134-05-6;	;formula	O5S2
chebi:71127				N-(2-hydroxytetracosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		GOZDNAZKCNCLCV-WYXPLTMESA-N	CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	InChI=1S/C47H91NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-41(51)46(55)48-39(37-56-47-45(54)44(53)43(52)42(36-49)57-47)40(50)34-31-28-25-23-20-21-24-27-30-33-38(2)3/h31,34,38-45,47,49-54H,4-30,32-33,35-37H2,1-3H3,(H,48,55)/b34-31+/t39-,40+,41?,42+,43+,44-,45+,47+/m0/s1	1-O-beta-D-glucosyl-N-(2-hydroxytetracosanoyl)-15-methylhexadecasphing-4-enine	814.22670	C47H91NO9		chebi:70815		formula	C47H91NO9
chebi:2829				Arnicolide A		InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9+,11+,12-,14-,15+,17+/m1/s1	NEIIKBWBBCJSQU-HESYKRBGSA-N	Arnicolide A	C17H22O5	C[C@H]1[C@@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H]2OC(C)=O)OC1=O	306.354	Dihydrohelenalin acatate		chebi:37667		cas	36505-53-0;	;kegg	C09299;	;knapsack	C00003217;	;formula	C17H22O5
chebi:74797				Pro-Trp		L-prolyl-L-tryptophan	Prolyl-Tryptophan	C16H19N3O3	prolyltryptophan	UEKYKRQIAQHOOZ-KBPBESRZSA-N	PW	OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1	InChI=1S/C16H19N3O3/c20-15(13-6-3-7-17-13)19-14(16(21)22)8-10-9-18-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17-18H,3,6-8H2,(H,19,20)(H,21,22)/t13-,14-/m0/s1	301.34040	L-Pro-L-Trp		chebi:46761		hmdb	HMDB29028;	;reaxys	4762691;	;formula	C16H19N3O3
chebi:40165				N-[(3E)-5-[(2R)-2-methoxy-2-phenylacetyl]pyrrolo[3,4-c]pyrazol-3(5H)-ylidene]-4-(4-methylpiperazin-1-yl)benzamide		N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE	C26H26N6O3	[H]c1c([H])c([H])c(c([H])c1[H])[C@@]([H])(OC([H])([H])[H])C(=O)n1c([H])c2N=N/C(=N/C(=O)c3c([H])c([H])c(c([H])c3[H])N3C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C3([H])[H])c2c1[H]	470.52328	URAXMZZTYSWIMX-ZQULZTDNSA-N	InChI=1S/C26H26N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,16-17,23H,12-15H2,1-2H3/b27-24+/t23-/m1/s1	N-[(3E)-5-[(2R)-2-methoxy-2-phenylacetyl]pyrrolo[3,4-c]pyrazol-3(5H)-ylidene]-4-(4-methylpiperazin-1-yl)benzamide		chebi:22702		pdbechem	627;	;formula	C26H26N6O3
chebi:130858				1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5CC5	InChI=1S/C34H48N4O7/c1-22-17-38(23(2)20-39)33(40)28-15-26(35-34(41)36-27-11-13-30-31(16-27)44-21-43-30)10-12-29(28)45-24(3)7-5-6-14-42-32(22)19-37(4)18-25-8-9-25/h10-13,15-16,22-25,32,39H,5-9,14,17-21H2,1-4H3,(H2,35,36,41)/t22-,23+,24+,32+/m0/s1	624.769	C34H48N4O7	HYEFXMLKRFQNEN-OBFUEJMCSA-N		chebi:24995		lincs	LSM-42407;	;formula	C34H48N4O7
chebi:21268				L-cysteine oxazolinecarboxylic acid		L-cysteine oxazolinecarboxylic acid	(S)-2-((R)-1-amino-2-mercaptoethyl)-4-oxazolinecarboxylic acid		chebi:38328		formula	
chebi:67867				Paecilomycin F		C19H26O7	InChI=1S/C19H26O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h4,6,9-11,14-15,18,20-23H,3,5,7-8H2,1-2H3/b6-4+/t11-,14+,15-,18+/m0/s1	366.40550	COc1cc(O)c2C(=O)O[C@@H](C)CCC[C@@H](O)[C@@H](O)[C@@H](O)C\\C=C\\c2c1	(2E,5S,6R,7R,11S)-5,6,7,15-tetrahydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraen-13-one	VBHMOJMVNMGQQV-AJVYKVABSA-N		chebi:25106		pmid	21348465;	;formula	C19H26O7
chebi:16159		chebi:26838	chebi:9353	chebi:15142		sulochrin		C17H16O7	YJRLSCDUYLRBIZ-UHFFFAOYSA-N	332.30474	InChI=1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3	COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O	methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate	Sulochrin		chebi:33308	chebi:22726		cas	519-57-3;	;kegg	C00495;	;formula	C17H16O7;	;beilstein	2170800;	;pmid	9592574	15129726	19038408	5948239	5838081	9831326	10450959	12195960	19452466;	;knapsack	C00000572;	;reaxys	2170800
chebi:5401				glucocleomin(1-)		C12H22NO10S2	1-S-[3-hydroxy-3-methyl-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose	2-Hydroxy-2-methylbutyl glucosinolate	CCC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O	404.43582	2-hydroxy-2-methylbutylglucosinolate	JEOJIKMFKHSAJU-IGHGXYNPSA-M	InChI=1S/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/p-1/t6-,8-,9+,10-,11+,12?/m1/s1		chebi:62652		cas	36286-64-3;	;kegg	C08406;	;knapsack	C00001467;	;formula	C12H22NO10S2
chebi:107962				N-[4-(difluoromethoxy)phenyl]-4-(phenylmethyl)-1-piperazinecarbothioamide		C1CN(CCN1CC2=CC=CC=C2)C(=S)NC3=CC=C(C=C3)OC(F)F	KVFRNVSKTWFZLZ-UHFFFAOYSA-N	InChI=1S/C19H21F2N3OS/c20-18(21)25-17-8-6-16(7-9-17)22-19(26)24-12-10-23(11-13-24)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,22,26)	377.453	C19H21F2N3OS				lincs	LSM-19339;	;formula	C19H21F2N3OS
chebi:46914				L-ornithinate		C5H11N2O2	131.15312	NCCC[C@H](N)C([O-])=O	L-ornithine anion	InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p-1/t4-/m0/s1	AHLPHDHHMVZTML-BYPYZUCNSA-M	(2S)-2,5-diaminopentanoate	L-ornithinate		chebi:59814	chebi:32964		gmelin	327281;	;formula	C5H11N2O2
chebi:37681				aldehydo-L-mannose		aldehydo-L-manno-hexose	[H]C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	180.15588	C6H12O6	GZCGUPFRVQAUEE-BXKVDMCESA-N	InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m0/s1	(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal	aldehydo-L-mannose	L-mannose		chebi:37682	chebi:37676		beilstein	1724628;	;cas	10030-80-5;	;formula	C6H12O6
chebi:95106				LSM-6370		430.621	C27H42O4	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C)OC16CCC(CO6)C	QOLRLLFJMZLYQJ-BMYFWTKCSA-N	InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15?,16-,17-,18-,19+,20-,21-,22-,24-,25-,26+,27?/m0/s1				lincs	LSM-6370;	;formula	C27H42O4
chebi:16147		chebi:718	chebi:19117	chebi:11309		11-O-demethyl-17-O-deacetylvindoline		400.46820	C22H28N2O5	MNCVVTFLNVITRD-WQMAJOMYSA-N	[H][C@@]12N3CC[C@]11c4ccc(O)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(=O)OC	11-O-demethyl-17-O-deacetylvindoline	InChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/t16-,17+,18+,20+,21-,22-/m0/s1	methyl 3beta,4beta,16-trihydroxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate	11-O-Demethyl-17-O-deacetylvindoline		chebi:26878	chebi:35681	chebi:25248		kegg	C04318;	;formula	C22H28N2O5
chebi:101178				1-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(4-phenoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-3-propan-2-ylurea		491.602	URVFCIGKBRHLNA-WWNPGLIZSA-N	InChI=1S/C24H33N3O6S/c1-17(2)26-24(29)25-15-14-20-10-13-22(23(16-28)33-20)27-34(30,31)21-11-8-19(9-12-21)32-18-6-4-3-5-7-18/h3-9,11-12,17,20,22-23,27-28H,10,13-16H2,1-2H3,(H2,25,26,29)/t20-,22+,23-/m0/s1	C24H33N3O6S	CC(C)NC(=O)NCC[C@@H]1CC[C@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3		chebi:35618		lincs	LSM-12547;	;formula	C24H33N3O6S
chebi:2744				Annotinine		MVITYUVPZPGMRM-RLFDSYHXSA-N	Annotinine	InChI=1S/C16H21NO3/c1-8-6-15-9-3-2-4-17(15)7-12-13(19-12)16(8,15)10-5-11(9)20-14(10)18/h8-13H,2-7H2,1H3/t8?,9-,10-,11-,12-,13-,15+,16+/m1/s1	CC1C[C@@]23[C@@H]4CCCN2C[C@H]2O[C@H]2[C@@]13[C@@H]1C[C@H]4OC1=O	275.343	C16H21NO3				cas	559-49-9;	;kegg	C09855;	;knapsack	C00001933;	;formula	C16H21NO3
chebi:94083				2-(9-ethyl-6-indolo[3,2-b]quinoxalinyl)acetic acid methyl ester		NEMKDLDSQXBEBW-UHFFFAOYSA-N	C19H17N3O2	CCC1=CC2=C(C=C1)N(C3=NC4=CC=CC=C4N=C23)CC(=O)OC	319.358	InChI=1S/C19H17N3O2/c1-3-12-8-9-16-13(10-12)18-19(22(16)11-17(23)24-2)21-15-7-5-4-6-14(15)20-18/h4-10H,3,11H2,1-2H3		chebi:46874		lincs	LSM-4689;	;formula	C19H17N3O2
chebi:103353				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		ZCWFLIQXFDCFQH-WRZBRUQPSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	C34H45N5O5	603.753	InChI=1S/C34H45N5O5/c1-24-20-39(25(2)23-40)34(42)30-19-29(37-33(41)28-12-16-36-17-13-28)8-9-31(30)44-26(3)7-5-6-18-43-32(24)22-38(4)21-27-10-14-35-15-11-27/h8-17,19,24-26,32,40H,5-7,18,20-23H2,1-4H3,(H,37,41)/t24-,25-,26-,32-/m1/s1		chebi:24995		lincs	LSM-14697;	;formula	C34H45N5O5
chebi:94748				5-bromo-3-pyridinecarboxylic acid [(6aS,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinoline-9-yl]methyl ester		InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21+,24+/m1/s1	CN1C[C@@H](C[C@]2([C@@H]1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CC(=CN=C5)Br	C24H26BrN3O3	484.386	YSEXMKHXIOCEJA-SJODRWRQSA-N				lincs	LSM-5852;	;formula	C24H26BrN3O3
chebi:77566				zirconium tetrachloride		ZrCl4	InChI=1S/4ClH.Zr/h4*1H;/q;;;;+4/p-4	DUNKXUFBGCUVQW-UHFFFAOYSA-J	Zirconium(IV) chloride	Tetrachlorozirconium	Cl[Zr](Cl)(Cl)Cl	zirconium(4+) tetrachloride	233.03600	Zirconium chloride	Cl4Zr				cas	10026-11-6;	;wikipedia	Zirconium(IV)_chloride;	;pmid	23007677	18387331	21526849	22545205	19572587	12189860;	;formula	Cl4Zr;	;reaxys	3903213
chebi:29124				dioxouranium(1+)		InChI=1S/2O.U/q;;+1	dioxouranium(V)	uranyl(1+) ion	dioxidouranium(V)	AXQFOSFQUUEWOE-UHFFFAOYSA-N	uranyl(1+)	[UO2](+)	uranyl(V) cation	270.02770	dioxidouranium(1+)	O=[U+]=O	UO2(+)	dioxouranium(1+)	O2U				gmelin	1892;	;formula	O2U
chebi:99255				2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		InChI=1S/C17H19F3N2O5/c1-26-15(24)8-12-6-7-13(14(9-23)27-12)22-16(25)21-11-4-2-10(3-5-11)17(18,19)20/h2-7,12-14,23H,8-9H2,1H3,(H2,21,22,25)/t12-,13-,14+/m0/s1	388.339	COC(=O)C[C@@H]1C=C[C@@H]([C@H](O1)CO)NC(=O)NC2=CC=C(C=C2)C(F)(F)F	PYGNPVIZRZQEAZ-MELADBBJSA-N	C17H19F3N2O5				lincs	LSM-10634;	;formula	C17H19F3N2O5
chebi:27767		chebi:11668	chebi:19821	chebi:1318		3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone		InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)13(11)20)15(22)17(24-2)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3	tomentin	3,7-dimethylquercetagetin	C17H14O8	2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxy-4H-chromen-4-one	346.28826	3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone	WGWGXVOAFMLMJZ-UHFFFAOYSA-N	3',4',5,6-Tetrahydroxy-3,7-dimethoxyflavone	COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1O		chebi:23798		kegg	C04581;	;formula	C17H14O8;	;lipid_maps_instance	LMPK12112991;	;metacyc	CPD-10527;	;knapsack	C00004685;	;reaxys	1440997
chebi:72215				phosphatidylserine O-42:3(1-)		855.1953	PS(O-42:3)	PS O-42:3	phosphatidylserine(O-42:3)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	C48H89NO9P		chebi:68490		formula	C48H89NO9P
chebi:41412				2-METHYL-N-PHENYL-5,6-DIHYDRO-1,4-OXATHIINE-3-CARBOXAMIDE		2-METHYL-N-PHENYL-5,6-DIHYDRO-1,4-OXATHIINE-3-CARBOXAMIDE	InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)	235.30316	GYSSRZJIHXQEHQ-UHFFFAOYSA-N	[H]N(C(=O)C1=C(OC([H])([H])C([H])([H])S1)C([H])([H])[H])c1c([H])c([H])c([H])c([H])c1[H]		chebi:13248		cas	5234-68-4;	;pdbechem	CBE;	;kegg	C11255
chebi:11641				2-oxopent-4-enoate		2-oxopent-4-enoate	NOXRYJAWRSNUJD-UHFFFAOYSA-M	[O-]C(=O)C(=O)CC=C	113.09140	InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/p-1	2-Oxopent-4-enoate	C5H5O3	Oxopent-4-enoate		chebi:35179		um-bbd_compid	c0042;	;kegg	C00596;	;formula	C5H5O3
chebi:77064				Ac-Asp-Glu-Glu		N-acetylaspartylglutamylglutamic acid	CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	433.36730	N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-L-glutamic acid	InChI=1S/C16H23N3O11/c1-7(20)17-10(6-13(25)26)15(28)18-8(2-4-11(21)22)14(27)19-9(16(29)30)3-5-12(23)24/h8-10H,2-6H2,1H3,(H,17,20)(H,18,28)(H,19,27)(H,21,22)(H,23,24)(H,25,26)(H,29,30)/t8-,9-,10-/m0/s1	Ac-DEE	Ac-L-Asp-L-Glu-L-Glu	C16H23N3O11	N-acetyl-alpha-aspartyl-alpha-glutamylglutamic acid	XNHNFLZMOUNVIW-GUBZILKMSA-N		chebi:47923		formula	C16H23N3O11
chebi:130860				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		C24H31Cl2N3O5S	DFZXWWYSPBEGFY-PONJGIIJSA-N	544.493	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	InChI=1S/C24H31Cl2N3O5S/c1-15-11-29(16(2)14-30)24(31)18-6-5-7-21(27-35(4,32)33)23(18)34-22(15)13-28(3)12-17-8-9-19(25)20(26)10-17/h5-10,15-16,22,27,30H,11-14H2,1-4H3/t15-,16-,22+/m0/s1		chebi:35358		lincs	LSM-42409;	;formula	C24H31Cl2N3O5S
chebi:93899				9-(2,3-dihydroxy-3-methylbutoxy)-7-furo[3,2-g][1]benzopyranone		InChI=1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3	304.295	FOINLJRVEBYARJ-UHFFFAOYSA-N	CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O	C16H16O6				lincs	LSM-4476;	;formula	C16H16O6
chebi:47782				lofepramine		Lopramine	C26H27ClN2O	4'-chloro-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin5-yl)propyl)methylamino)acetophenone	1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]methylamino}ethanone	CN(CCCN1c2ccccc2CCc2ccccc12)CC(=O)c1ccc(Cl)cc1	4'-Chlor-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)propyl)methylamino)acetophenon	SAPNXPWPAUFAJU-UHFFFAOYSA-N	InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3	1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl](methyl)amino}ethanone	418.95816	Lofepramine		chebi:76224		cas	23047-25-8;	;beilstein	1406318;	;lincs	LSM-5879;	;formula	C26H27ClN2O
chebi:72500				sphingomyelin 28:1		sphingomyelin(28:1)	SM(28:1)	SM 28:1	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	C33H67N2O6P	618.4736432		chebi:64583		formula	C33H67N2O6P
chebi:8889				Ropinirole hydrochloride		Ropinirole hydrochloride	C16H24N2O.HCl	Requip				cas	91374-20-8;	;kegg	D00784;	;formula	C16H24N2O.HCl
chebi:101558				2-[(1R,3S,4aS,9aR)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C15H19NO5	293.316	COC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)N	InChI=1S/C15H19NO5/c1-19-14(18)6-9-5-11-10-4-8(16)2-3-12(10)21-15(11)13(7-17)20-9/h2-4,9,11,13,15,17H,5-7,16H2,1H3/t9-,11-,13+,15+/m0/s1	HQNYHUFQGPMYGV-SQWGHXPGSA-N				lincs	LSM-12921;	;formula	C15H19NO5
chebi:31264				benzethonium chloride		Antiseptol	benzyldimethyl(2-{2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy}ethyl)ammonium chloride	Phemerol chloride	Solamin	N-benzyl-N,N-dimethyl-2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethanaminium chloride	N,N-dimethyl-N-(2-{2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy}ethyl)-benzenemethanaminium chloride	Solamine	Microklenz	diisobutylphenoxyethoxyethyldimethyl benzyl ammonium chloride	Disilyn	Sanizol	BZT	UREZNYTWGJKWBI-UHFFFAOYSA-M	benzyldimethyl-p-(1,1,3,3-tetramethylbutyl)phenoxyethoxy-ethylammonium chloride	{2-[2-(4-diisobutylphenoxy)ethoxy]ethyl}dimethylbenzylammonium chloride	InChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1	Neostelin green	benzyldimethyl(2-{2-[p-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy}ethyl)ammonium chloride	Diapp	p-tert-octylphenoxyethoxyethyldimethylbenzylammonium chloride	benzethonii chloridum	Kylacol	Hyamine 1622	benzethonium chloride	diisobutylphenoxyethoxyethyl dimethyl benzyl ammonium chloride	448.08100	Anti-germ 77	Phemeride	[Cl-].CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1	benzetonium chloride	Salanine	p-diisobutyl phenoxyethoxyethyl dimethyl benzylammonium chloride	chlorure de benzethonium	Hyamine	C27H42ClNO2	Inactisol	Banagerm	Quatrachlor	Phemithyn	cloruro de benzetonio	QAC	Polymine D		chebi:35618		wikipedia	Benzethonium_chloride	3898548;	;kegg	D01140	C12539;	;formula	C27H42ClNO2;	;cas	121-54-0;	;patent	US2115250;	;pmid	3995765	2735743	3416474	22828255	17867553	11606328	16750419	2310164	11453769	12595925
chebi:60940				D-mannosyl-D-glyceric acid		mannosylglycerate	D-mannosyl-D-glyceric acids	mannosylglyceric acids	mannosylglyceric acid		chebi:33720		formula	
chebi:124381				N-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		533.614	InChI=1S/C26H32FN3O6S/c1-16-13-30(17(2)15-31)26(33)22-12-20(28-25(32)18-4-5-18)8-11-23(22)36-24(16)14-29(3)37(34,35)21-9-6-19(27)7-10-21/h6-12,16-18,24,31H,4-5,13-15H2,1-3H3,(H,28,32)/t16-,17+,24+/m0/s1	C26H32FN3O6S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	AVAQDGZIUQEYTO-OBWXTZQISA-N		chebi:35358		lincs	LSM-35823;	;formula	C26H32FN3O6S
chebi:72625				9-HOTrE		(10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid	294.42900	InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+	CC\\C=C/C\\C=C/C=C/C(O)CCCCCCCC(O)=O	RIGGEAZDTKMXSI-CUHSZNQNSA-N	C18H30O3	9-hydroxy-10E,12Z,15Z-octadecatrienoic acid		chebi:72804	chebi:24654		reaxys	2285133;	;formula	C18H30O3
chebi:24094				formylindanone		C10H8O2	oxoindanecarbaldehyde		chebi:17478	chebi:24789		formula	C10H8O2
chebi:89479				Lanthionine ketimine		XIVVIYYWXOMYOD-UHFFFAOYSA-N	3,6-dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid	C6H7NO4S	InChI=1S/C6H7NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)	S1CC(N=C(C1)C(O)=O)C(O)=O	189.190				cas	83923-11-9;	;hmdb	HMDB04823;	;pmid	3254164	1761027;	;formula	C6H7NO4S
chebi:82274				Benzotrichloride		XEMRAKSQROQPBR-UHFFFAOYSA-N	InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H	ClC(Cl)(Cl)c1ccccc1	C7H5Cl3	195.47400				cas	98-07-7;	;kegg	C19166;	;formula	C7H5Cl3
chebi:87074				5-(hydroxyimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonic acid		C10H7NO5S	InChI=1S/C10H7NO5S/c12-9-4-1-6-5-7(17(14,15)16)2-3-8(6)10(9)11-13/h1-5,13H,(H,14,15,16)	ZPWHMYNAWBMHPK-UHFFFAOYSA-N	5-(hydroxyimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonic acid	ON=C1C(=O)C=Cc2cc(ccc12)S(O)(=O)=O	naphthol green B free acid	253.23100		chebi:25479	chebi:33555	chebi:24983		reaxys	2860620;	;formula	C10H7NO5S
chebi:109882				(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C21H28N4O3	InChI=1S/C21H28N4O3/c1-15-11-25(16(2)14-26)21(27)18-5-4-8-23-20(18)28-19(15)13-24(3)12-17-6-9-22-10-7-17/h4-10,15-16,19,26H,11-14H2,1-3H3/t15-,16+,19-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC=C2)O[C@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	YXDQQKHKJLPYLI-FCEWJHQRSA-N	384.473		chebi:35618		lincs	LSM-21310;	;formula	C21H28N4O3
chebi:29779				isoselenocyanic acid		BITXABIVVURDNX-UHFFFAOYSA-N	CHNSe	HNCSe	[C(NH)Se]	N=C=[Se]	InChI=1S/CHNSe/c2-1-3/h2H	105.98538	isoselenocyanic acid	azanediidoselenidocarbon				beilstein	1900392;	;gmelin	239608;	;formula	CHNSe
chebi:101279				GGTI-2133		C(C([O-])=O)(F)(F)F.C([C@H](CC(C)C)NC(=O)C1=C(C=C(C=C1)[NH2+]CC=2NC=NC2)C=3C4=C(C=CC=C4)C=CC3)(O)=O	C29H29F3N4O5	FXXUNOYBYJFSRB-UQIIZPHYSA-N	GGTI 2133	InChI=1S/C27H28N4O3.C2HF3O2/c1-17(2)12-25(27(33)34)31-26(32)23-11-10-19(29-15-20-14-28-16-30-20)13-24(23)22-9-5-7-18-6-3-4-8-21(18)22;3-2(4,5)1(6)7/h3-11,13-14,16-17,25,29H,12,15H2,1-2H3,(H,28,30)(H,31,32)(H,33,34);(H,6,7)/t25-;/m0./s1	570.561	4-{[(1S)-1-carboxy-3-methylbutyl]carbamoyl}-N-[(1H-imidazol-4-yl)methyl]-3-(naphthalen-1-yl)anilinium trifluoroacetate	N-[4-{[(1H-imidazol-4-yl)methyl]amino}-2-(naphthalen-1-yl)benzoyl]-L-leucine trifluoroacetate				pmid	23744643	23415632	23335799	23649168	25882623	24486886;	;formula	C29H29F3N4O5
chebi:61096				sialooctaosylceramide		sialooctosylceramides		chebi:28892		formula	
chebi:68308				7-methoxycrinamabine Trifluoroacetic acid		OWHCYEHBEJOKHM-YJLXOADBSA-N	OC(=O)C(F)(F)F.COc1c2CN3CC[C@]4([C@@H](O)[C@@H](O)CC[C@@]34O)c2cc2OCOc12	InChI=1S/C17H21NO6.C2HF3O2/c1-22-13-9-7-18-5-4-16(10(9)6-12-14(13)24-8-23-12)15(20)11(19)2-3-17(16,18)21;3-2(4,5)1(6)7/h6,11,15,19-21H,2-5,7-8H2,1H3;(H,6,7)/t11-,15-,16+,17-;/m0./s1	C19H22F3NO8	449.37510				pmid	21314165;	;formula	C19H22F3NO8
chebi:106474				2-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		499.560	C25H33N5O6	QEZINBTXCCLULH-HYFFOGBASA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=NC=CN=C3	InChI=1S/C25H33N5O6/c1-16-12-30(25(33)20-11-26-8-9-27-20)17(2)14-36-21-7-6-18(28-23(31)15-34-4)10-19(21)24(32)29(3)13-22(16)35-5/h6-11,16-17,22H,12-15H2,1-5H3,(H,28,31)/t16-,17+,22-/m1/s1		chebi:24995		lincs	LSM-17833;	;formula	C25H33N5O6
chebi:96501				N-[[(4R,5S)-8-[2-(4-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)F)O[C@@H]1CN(C)C(=O)C)[C@@H](C)CO	C25H29FN2O5S	AHLJWBISIVXZIU-NXMSCROESA-N	488.574	InChI=1S/C25H29FN2O5S/c1-17-14-28(18(2)16-29)34(31,32)25-12-9-21(6-5-20-7-10-22(26)11-8-20)13-23(25)33-24(17)15-27(4)19(3)30/h7-13,17-18,24,29H,14-16H2,1-4H3/t17-,18+,24-/m1/s1				lincs	LSM-7880;	;formula	C25H29FN2O5S
chebi:71349				2-oxoglutaryl-CoA(5-)		890.57700	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=O)CCC([O-])=O	2-oxoglutaryl-coenzyme A(5-)	4-carboxylato-2-oxobutanoyl-CoA(5-)	C26H35N7O20P3S	5'-O-({[(4-{[3-({2-[(4-carboxylato-2-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutoxy)phosphinato]oxy}phosphinato)-3'-O-phosphonatoadenosine	QYHKIXYHXCJHTR-XBTRWLRFSA-I	4-carboxylato-2-oxobutanoyl-coenzyme A(5-)	InChI=1S/C26H40N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t14-,18-,19-,20?,24-/m1/s1				metacyc	CPD-14112;	;formula	C26H35N7O20P3S
chebi:126820				(1S)-N-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C23H24N4O5/c1-30-14-3-4-15-16(7-14)26-21-17(8-28)24-9-23(20(15)21)10-27(11-23)22(29)25-13-2-5-18-19(6-13)32-12-31-18/h2-7,17,24,26,28H,8-12H2,1H3,(H,25,29)/t17-/m1/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@H](NCC34CN(C4)C(=O)NC5=CC6=C(C=C5)OCO6)CO	VIJMTLJWVSNMKE-QGZVFWFLSA-N	436.461	C23H24N4O5				lincs	LSM-38383;	;formula	C23H24N4O5
chebi:77647				2,3',4,6-tetrahydroxybenzophenone(1-)		Oc1cccc(c1)C(=O)c1c(O)cc(O)cc1[O-]	3,5-dihydroxy-2-(3-hydroxybenzoyl)phenolate	245.20810	InChI=1S/C13H10O5/c14-8-3-1-2-7(4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H/p-1	QWRYPHZJTWQLFX-UHFFFAOYSA-M	C13H9O5	2,3',4,6-tetrahydroxybenzophenone				formula	C13H9O5
chebi:96838				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		WVGLRASGSLBUCZ-AWVRMFGXSA-N	C29H39N5O4	521.652	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)N=N2)[C@@H](C)CO	InChI=1S/C29H39N5O4/c1-22-16-34(23(2)20-35)29(36)10-7-15-33-18-25(30-31-33)21-37-28(22)19-32(3)17-24-11-13-27(14-12-24)38-26-8-5-4-6-9-26/h4-6,8-9,11-14,18,22-23,28,35H,7,10,15-17,19-21H2,1-3H3/t22-,23+,28-/m1/s1		chebi:35618		lincs	LSM-8217;	;formula	C29H39N5O4
chebi:59060				6-methyleugenol		4-allyl-2-methoxy-6-methylphenol	5-allyl-2-hydroxy-3-methylanisole	o-methoxy-o-methyl-p-allylphenol	178.22770	2-methoxy-6-methyl-4-(prop-2-en-1-yl)phenol	6-methyl-eugenol	COc1cc(CC=C)cc(C)c1O	C11H14O2	2-methoxy-4-allyl-6-methylphenol	HROZLGRKFUCIJJ-UHFFFAOYSA-N	4-allyl-2-methoxy-6-methyl-phenol	4-allyl-6-methylguaiacol	2-methoxy-6-methyl-4-(2-propen-1-yl)-phenol	InChI=1S/C11H14O2/c1-4-5-9-6-8(2)11(12)10(7-9)13-3/h4,6-7,12H,1,5H2,2-3H3	2-hydroxy-3-methyl-5-allylanisole				beilstein	3253640;	;pmid	9084914;	;formula	C11H14O2;	;reaxys	3253640
chebi:15584		chebi:23319	chebi:3725		citramalic acid		Citramalic acid	2-Methylmalic acid	2-hydroxy-2-methylsuccinic acid	(+-)-2-hydroxy-2-methylsuccinic acid	148.11400	C5H8O5	2-hydroxy-2-methylbutanedioic acid	2-methylmalic acid	alpha-hydroxypyrotartaric acid	citramalic acids	CC(O)(CC(O)=O)C(O)=O	XFTRTWQBIOMVPK-UHFFFAOYSA-N	alpha-Hydroxypyrotartaric acid	InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)		chebi:61355	chebi:50263		kegg	C00815;	;hmdb	HMDB00426;	;ymdb	YMDB01584;	;formula	C5H8O5;	;cas	2306-22-1;	;patent	US5650440;	;reaxys	1723817;	;knapsack	C00001181;	;pmid	14470458	21871058	17439666	6145530	13160012	7408203
chebi:15845		chebi:21396		keto-L-tagatose 6-phosphate		keto-L-tagatose 6-(dihydrogen phosphate)	6-O-phosphono-L-tagatose	GSXOAOHZAIYLCY-HCWXCVPCSA-N	OCC(=O)[C@H](O)[C@H](O)[C@@H](O)COP(O)(O)=O	260.13578	C6H13O9P	InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6+/m0/s1	keto-L-lyxo-hex-2-ulose 6-(dihydrogen phosphate)		chebi:13173		metacyc	CPD-15828;	;formula	C6H13O9P
chebi:103693				N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide		C27H36N2O6S2	ZNXYRHHWSDGXHP-WOVHNISZSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@@H](C)CO	548.718	InChI=1S/C27H36N2O6S2/c1-19-9-12-24(13-10-19)36(31,32)28(4)17-26-20(2)16-29(21(3)18-30)37(33,34)27-14-11-23(15-25(27)35-26)22-7-5-6-8-22/h7,9-15,20-21,26,30H,5-6,8,16-18H2,1-4H3/t20-,21-,26-/m0/s1		chebi:35358		lincs	LSM-15037;	;formula	C27H36N2O6S2
chebi:92408				7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione		C19H22ClN5O2	CC(=CCN1C2=C(N=C1NCCC3=CC=CC=C3)N(C(=O)N(C2=O)C)C)Cl	387.864	KWMZBBBMSTVLLF-UHFFFAOYSA-N	InChI=1S/C19H22ClN5O2/c1-13(20)10-12-25-15-16(23(2)19(27)24(3)17(15)26)22-18(25)21-11-9-14-7-5-4-6-8-14/h4-8,10H,9,11-12H2,1-3H3,(H,21,22)				lincs	LSM-2506;	;formula	C19H22ClN5O2
chebi:130400				(6S,7S,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		467.509	TZMUHRKRDKHYRQ-CUYJMHBOSA-N	InChI=1S/C26H27F2N3O3/c1-16(2)4-3-5-17-6-8-18(9-7-17)25-22-13-30(14-24(33)31(22)23(25)15-32)26(34)29-21-12-19(27)10-11-20(21)28/h6-12,16,22-23,25,32H,4,13-15H2,1-2H3,(H,29,34)/t22-,23+,25+/m1/s1	C26H27F2N3O3	CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F				lincs	LSM-41949;	;formula	C26H27F2N3O3
chebi:115282				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CC=NC=C3)C)OC)C	JAZMVIWKDLKWHZ-ZYLNGJIFSA-N	InChI=1S/C27H38N4O4/c1-6-7-26(32)29-22-8-9-23-24(14-22)35-18-20(3)31(16-21-10-12-28-13-11-21)15-19(2)25(34-5)17-30(4)27(23)33/h8-14,19-20,25H,6-7,15-18H2,1-5H3,(H,29,32)/t19-,20-,25+/m0/s1	C27H38N4O4	482.616		chebi:24995		lincs	LSM-26739;	;formula	C27H38N4O4
chebi:95610				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3=CC=NC=C3)N=N2)[C@H](C)CO	444.528	InChI=1S/C22H32N6O4/c1-16-11-28(17(2)14-29)21(30)5-4-10-27-12-19(24-25-27)15-32-20(16)13-26(3)22(31)18-6-8-23-9-7-18/h6-9,12,16-17,20,29H,4-5,10-11,13-15H2,1-3H3/t16-,17+,20-/m0/s1	C22H32N6O4	NSEOCVGIAYKUAZ-QKLQHJQFSA-N		chebi:24995		lincs	LSM-6989;	;formula	C22H32N6O4
chebi:62312				[3)-beta-D-Glcp-(1->]15		H(1,3-beta-D-glucosyl)15OH	beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose	AMOYIPHFSKDIHY-TVHBZWARSA-N	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@@H](O[C@H]8[C@H](O)[C@@H](CO)O[C@@H](O[C@H]9[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%10[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%11[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%12[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%13[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%14[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]%15[C@@H](O)[C@H](O)O[C@H](CO)[C@H]%15O)[C@@H]%14O)[C@@H]%13O)[C@@H]%12O)[C@@H]%11O)[C@@H]%10O)[C@@H]9O)[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C90H152O76/c91-1-16-31(106)46(121)47(122)77(139-16)154-63-33(108)18(3-93)141-79(49(63)124)156-65-35(110)20(5-95)143-81(51(65)126)158-67-37(112)22(7-97)145-83(53(67)128)160-69-39(114)24(9-99)147-85(55(69)130)162-71-41(116)26(11-101)149-87(57(71)132)164-73-43(118)28(13-103)151-89(59(73)134)166-75-45(120)30(15-105)152-90(61(75)136)165-74-44(119)29(14-104)150-88(60(74)135)163-72-42(117)27(12-102)148-86(58(72)133)161-70-40(115)25(10-100)146-84(56(70)131)159-68-38(113)23(8-98)144-82(54(68)129)157-66-36(111)21(6-96)142-80(52(66)127)155-64-34(109)19(4-94)140-78(50(64)125)153-62-32(107)17(2-92)138-76(137)48(62)123/h16-137H,1-15H2/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+/m1/s1	H[3)-beta-D-Glcp-(1->]15OH	2450.12430	C90H152O76		chebi:37671		pmid	20096763;	;formula	C90H152O76
chebi:75669				(-)-epigallocatechin-(4beta->8)-(-)-epicatechin		(2R,2'R,3R,3'R,4R)-2'-(3,4-dihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2N,2'N-4,8'-bichromene-3,3',5,5',7,7'-hexol	O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25-,27-,28-,29-/m1/s1	594.51960	ZYDDITZPGFXQSD-GYPOYYOSSA-N	C30H26O13				reaxys	7852782;	;formula	C30H26O13
chebi:100634				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		InChI=1S/C28H29FN2O7S/c1-36-19-6-4-7-21(12-19)39(34,35)31-18-9-10-25-22(11-18)23-13-20(37-26(16-32)28(23)38-25)14-27(33)30-15-17-5-2-3-8-24(17)29/h2-12,20,23,26,28,31-32H,13-16H2,1H3,(H,30,33)/t20-,23-,26+,28+/m1/s1	556.605	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=C5F	C28H29FN2O7S	UQAGOAYYXRCKNS-MSUVVHHUSA-N		chebi:35358		lincs	LSM-12008;	;formula	C28H29FN2O7S
chebi:101879				LSM-13240		UJZHWGMAKJZUOC-CJTKCQPWSA-N	C37H46N4O4	InChI=1S/C37H46N4O4/c1-25-21-41(26(2)23-42)37(44)35-34(30-18-12-13-19-31(30)40(35)6)29-17-11-10-16-28(29)24-45-33(25)22-39(5)36(43)32(38(3)4)20-27-14-8-7-9-15-27/h7-19,25-26,32-33,42H,20-24H2,1-6H3/t25-,26-,32+,33+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H](CC4=CC=CC=C4)N(C)C)C5=CC=CC=C5N2C)[C@H](C)CO	610.787				lincs	LSM-13240;	;formula	C37H46N4O4
chebi:88073				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)		C56H95N3O31R	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphing-4-enine	[C@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)CO)O[C@@H]3[C@H]([C@H](O[C@@H]4[C@H]([C@H](O[C@@H]5[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]5O)O)CO)O[C@@H]([C@@H]4O)CO)O)O[C@H](CO)[C@H]3O)NC(C)=O	sialyl Lc4(1-)	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(1-)	1306.357		chebi:79346		formula	C56H95N3O31R
chebi:62658				beta-D-Galp-(1->6)-D-GlcNAcp		Galbeta1-6GlcNAc	C14H25NO11	InChI=1S/C14H25NO11/c1-4(17)15-7-10(20)9(19)6(25-13(7)23)3-24-14-12(22)11(21)8(18)5(2-16)26-14/h5-14,16,18-23H,2-3H2,1H3,(H,15,17)/t5-,6-,7-,8+,9-,10-,11+,12-,13?,14-/m1/s1	beta-D-galactosyl-(1->6)-N-acetyl-D-glucosamine	(Gal)1 (GlcNAc)1	beta-D-Gal-(1->6)-D-GlcNAc	beta-D-galactopyranosyl-(1->6)-2-acetamido-2-deoxy-D-glucopyranose	383.34840	2-acetamido-2-deoxy-6-O-beta-D-galactopyranosyl-D-glucopyranose	CC(=O)N[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	betaDGal(1->6)DGlcNAc	ACKXCNXSQYSCQN-CIWHICPZSA-N				kegg	G00548;	;pmid	1270454	12950254	9692202	4112563;	;formula	C14H25NO11
chebi:8909				Rufloxacin		Rufloxacin	NJCJBUHJQLFDSW-UHFFFAOYSA-N	C17H18FN3O3S	CN1CCN(CC1)c1c(F)cc2c3c1SCCn3cc(C(O)=O)c2=O	363.408	InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)				cas	101363-10-4;	;lincs	LSM-5715;	;kegg	C11240	D02474;	;formula	C17H18FN3O3S
chebi:16992		chebi:1123	chebi:15194	chebi:19605	chebi:11583		2-hydroxy-3-oxopropanoic acid		2-hydroxy-3-oxopropanoic acid	2-Hydroxy-3-oxopropanoate	C3H4O4	104.06150	Tartronate semialdehyde	QWBAFPFNGRFSFB-UHFFFAOYSA-N	InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)	[H]C(=O)C(O)C(O)=O		chebi:17478	chebi:49302	chebi:47881		cas	2480-77-5;	;kegg	C01146;	;formula	C3H4O4
chebi:77864				1-acyl-2-hexadecenoyl-sn-glycero-3-phospho-L-serine(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	1-acyl-2-hexadecenoyl-sn-glycero-3-phospho-L-serine	C8H11NO10PR2		chebi:57262		formula	C8H11NO10PR2
chebi:29863				coronene		superbenzene	coronene	InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H	VPUGDVKSAQVFFS-UHFFFAOYSA-N	c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61	300.35208	hexabenzobenzene	C24H12				wikipedia	Coronene;	;beilstein	658468;	;kegg	C19375;	;formula	C24H12;	;gmelin	286459;	;cas	191-07-1;	;patent	US2009044863;	;pmid	18044527	24167020	24048010;	;reaxys	658468
chebi:84148				alpha-D-ribose 5-triphosphate(4-)		ZJJBHGDNOZLBIL-AIHAYLRMSA-J	alpha-D-ribose 5-triphosphate	O[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O	386.04000	InChI=1S/C5H13O14P3/c6-3-2(17-5(8)4(3)7)1-16-21(12,13)19-22(14,15)18-20(9,10)11/h2-8H,1H2,(H,12,13)(H,14,15)(H2,9,10,11)/p-4/t2-,3-,4-,5+/m1/s1	C5H9O14P3				formula	C5H9O14P3
chebi:121529				5-[(3,4-dimethoxyphenyl)methylidene]-3-(phenylmethyl)-2-(phenylmethyl)imino-4-thiazolidinone		LVNLWCCVSQOFEF-UHFFFAOYSA-N	444.547	COC1=C(C=C(C=C1)C=C2C(=O)N(C(=NCC3=CC=CC=C3)S2)CC4=CC=CC=C4)OC	C26H24N2O3S	InChI=1S/C26H24N2O3S/c1-30-22-14-13-21(15-23(22)31-2)16-24-25(29)28(18-20-11-7-4-8-12-20)26(32-24)27-17-19-9-5-3-6-10-19/h3-16H,17-18H2,1-2H3		chebi:51681		lincs	LSM-32972;	;formula	C26H24N2O3S
chebi:83795				3-oxolacceroyl-CoA(4-)		1240.32200	3-ketolacceroyl-CoA(4-)	3-oxolacceroyl-coenzyme A(4-)	3-oxodotriacontanoyl-CoA(4-)	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-oxo-dotriacontanoyl-CoA	C53H92N7O18P3S	3-oxodotriacontanoyl-coenzyme A(4-)	3-ketodotriacontanoyl-coenzyme A(4-)	InChI=1S/C53H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h39-40,42,46-48,52,64-65H,4-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-4/t42-,46-,47-,48+,52-/m1/s1	VVJMBDPTYGWBEY-YQUCNGBHSA-J	3-ketolacceroyl-coenzyme A(4-)		chebi:61910	chebi:84948	chebi:57347		formula	C53H92N7O18P3S
chebi:106180				(2R,3S)-2-[(dimethylamino)methyl]-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)F)O[C@H]1CN(C)C)[C@H](C)CO	InChI=1S/C22H28FN3O3/c1-14-11-26(15(2)13-27)22(28)19-9-17(16-5-7-18(23)8-6-16)10-24-21(19)29-20(14)12-25(3)4/h5-10,14-15,20,27H,11-13H2,1-4H3/t14-,15+,20-/m0/s1	401.475	C22H28FN3O3	MDZBGQPEIJVAEI-MDOVXXIYSA-N				lincs	LSM-17541;	;formula	C22H28FN3O3
chebi:69539				1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(3'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside		620.55540	C29H32O15	VUDKIFFLIMSULN-AKMBVNFTSA-N	InChI=1S/C29H32O15/c1-9-16(7-15-18(19(9)33)22(36)13-5-4-12(32)6-14(13)21(15)35)42-29-27(26(41-11(3)31)23(37)17(8-30)43-29)44-28-25(39)24(38)20(34)10(2)40-28/h4-7,10,17,20,23-30,32-34,37-39H,8H2,1-3H3/t10-,17+,20-,23+,24+,25+,26-,27+,28-,29+/m0/s1	C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4C(=O)c5cc(O)ccc5C(=O)c4c(O)c3C)O[C@H](CO)[C@@H](O)[C@@H]2OC(C)=O)[C@H](O)[C@H](O)[C@H]1O	4,7-dihydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl 3-O-acetyl-2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside		chebi:47622	chebi:37484		reaxys	22020821;	;formula	C29H32O15;	;pmid	21973054
chebi:68027				Isopreleosibirone		C22H32O6	InChI=1S/C22H32O6/c1-13-16(24)17(25)18-19(3,4)15(27-14(2)23)6-7-20(18,5)22(13)9-8-21(28-22)10-11-26-12-21/h10-11,13,15-16,18,24H,6-9,12H2,1-5H3/t13-,15-,16-,18+,20+,21+,22-/m1/s1	3alpha-acetoxy-9alpha,13S	15,16-diepoxy-7beta-hydroxylabd-14-en-6-one	392.48590	HOIUWXWVVKJHSD-WQPGSDOWSA-N	[H][C@@]12C(=O)[C@H](O)[C@@H](C)[C@]3(CC[C@]4(COC=C4)O3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C				pmid	21375312;	;formula	C22H32O6
chebi:84822		chebi:77708		1-octadecanoyl-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine		1-stearoyl-2-linoleoyl-GPC	Phosphatidylcholine(18:0/18:2n6)	GPCho(18:0/18:2n6)	1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphatidylcholine	786.11340	PC(18:0/18:2(9Z,12Z))	1-stearoyl-2-linoleoyl-GPC (18:0/18:2)	PC(18:0/18:2w6)	PC(18:0/18:2)	PC(36:2)	1-18:0-2-18:2-phosphatidylcholine	18:0-18:2-PC	Phosphatidylcholine(18:0/18:2)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	GPCho(18:0/18:2w6)	(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	FORFDCPQKJHEBF-VPUSDGANSA-N	(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	Phosphatidylcholine(36:2)	GPC(18:0/18:2)	C44H84NO8P	PC(18:0/18:2n6)	InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1	1-octadecanoyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphocholine	GPCho(18:0/18:2)	phosphatidylcholine (1-18:0-2-18:2)	GPCho(36:2)		chebi:64433		hmdb	HMDB08039;	;formula	C44H84NO8P;	;lipid_maps_instance	LMGP01010768;	;cas	27098-24-4;	;reaxys	6089852;	;pmid	20233371	24077831	2350495	7794891;	;metacyc	CPD-8279
chebi:128278				(6S,7R,8R)-4-(2-cyclopropyl-1-oxoethyl)-7-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C1CC1CC(=O)N2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F	KVYFFHXHDYUNDP-MVERNJQCSA-N	C26H25FN2O3	InChI=1S/C26H25FN2O3/c27-21-3-1-2-18(12-21)5-4-17-8-10-20(11-9-17)26-22-14-28(24(31)13-19-6-7-19)15-25(32)29(22)23(26)16-30/h1-3,8-12,19,22-23,26,30H,6-7,13-16H2/t22-,23+,26-/m1/s1	432.488				lincs	LSM-39833;	;formula	C26H25FN2O3
chebi:28151		chebi:12813	chebi:3873		5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate		InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m1/s1	3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate	C20H36O7P2	JCAIWDXKLCEQEO-PGHZQYBFSA-N	[H][C@]12CCC(=C)[C@@H](CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O)[C@]1(C)CCCC2(C)C	5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl trihydrogen diphosphate	(-)-Copalyl diphosphate	5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate	450.44316	ent-Copalyl diphosphate		chebi:23375		beilstein	8594375;	;kegg	C06089;	;knapsack	C00000880;	;formula	C20H36O7P2;	;lipid_maps_instance	LMPR0104030001
chebi:106613				1-(3-fluorophenyl)-3-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C27H35FN4O5/c1-6-25(33)32-14-17(2)24(36-5)15-31(4)26(34)22-11-10-21(13-23(22)37-16-18(32)3)30-27(35)29-20-9-7-8-19(28)12-20/h7-13,17-18,24H,6,14-16H2,1-5H3,(H2,29,30,35)/t17-,18+,24+/m0/s1	CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C	BDMDWUGESBMSSG-HOOSLVGPSA-N	514.590	C27H35FN4O5		chebi:24995		lincs	LSM-17971;	;formula	C27H35FN4O5
chebi:70253				4'-O-methylepigallocatechin		Ourateacatechin	InChI=1S/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5,13,15,17-21H,6H2,1H3/t13-,15-/m1/s1	COc1c(O)cc(cc1O)[C@H]1Oc2cc(O)cc(O)c2C[C@H]1O	C16H16O7	(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol	ITDYPNOEEHONAH-UKRRQHHQSA-N	320.29400				pmid	21080642;	;formula	C16H16O7
chebi:91664				[1-(cyclohexylmethyl)-3-piperidinyl]-(3,4-dimethoxyphenyl)methanone		MHYQHWLKERVOMZ-UHFFFAOYSA-N	C21H31NO3	COC1=C(C=C(C=C1)C(=O)C2CCCN(C2)CC3CCCCC3)OC	InChI=1S/C21H31NO3/c1-24-19-11-10-17(13-20(19)25-2)21(23)18-9-6-12-22(15-18)14-16-7-4-3-5-8-16/h10-11,13,16,18H,3-9,12,14-15H2,1-2H3	345.477		chebi:76224		lincs	LSM-1500;	;formula	C21H31NO3
chebi:106634				1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		462.583	CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)OC[C@@H]1C)C)OC)C	RPMIXOPEMBQBTD-XGHQBKJUSA-N	InChI=1S/C24H38N4O5/c1-8-22(29)28-12-16(4)21(32-7)13-27(6)23(30)19-11-18(26-24(31)25-15(2)3)9-10-20(19)33-14-17(28)5/h9-11,15-17,21H,8,12-14H2,1-7H3,(H2,25,26,31)/t16-,17-,21+/m0/s1	C24H38N4O5		chebi:24995		lincs	LSM-17992;	;formula	C24H38N4O5
chebi:71308				Mo(VI)-molybdopterin cytosine dinucleotide(2-)		[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](=O)(=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2	{5'-O-[{[{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidinato(4-)}(dioxo)molybdate(2-)	KGCKMLSJAXDKBP-RRNIHQQDSA-J	MoO2-molybdopterin cytosine dinucleotide(2-)	824.44000	C19H22MoN8O15P2S2	InChI=1S/C19H26N8O13P2S2.Mo.2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30);;;/q;+2;;/p-4/t5-,6-,8+,10-,11-,16-,17-;;;/m1.../s1	Mo-molybdopterin cytosine dinucleotide				metacyc	CPD0-1882;	;formula	C19H22MoN8O15P2S2
chebi:107221				2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]thio]acetic acid butyl ester		InChI=1S/C14H14Cl2N2O3S/c1-2-3-6-20-12(19)8-22-14-18-17-13(21-14)10-5-4-9(15)7-11(10)16/h4-5,7H,2-3,6,8H2,1H3	CCCCOC(=O)CSC1=NN=C(O1)C2=C(C=C(C=C2)Cl)Cl	UGCOQLKJLIKWCT-UHFFFAOYSA-N	361.245	C14H14Cl2N2O3S		chebi:23697		lincs	LSM-18575;	;formula	C14H14Cl2N2O3S
chebi:79363				glucoconringiin		2-Hydroxy-2-methylpropyl glucosinolate	CC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O	391.41500	DYAQCRHEYVANDL-HOQQJHGQSA-N	C11H21NO10S2	1-S-[3-hydroxy-3-methyl-N-(sulfooxy)butanimidoyl]-1-thio-beta-D-glucopyranose	InChI=1S/C11H21NO10S2/c1-11(2,17)3-6(12-22-24(18,19)20)23-10-9(16)8(15)7(14)5(4-13)21-10/h5,7-10,13-17H,3-4H2,1-2H3,(H,18,19,20)/t5-,7-,8+,9-,10+/m1/s1		chebi:79361		kegg	C08408;	;hmdb	HMDB38418;	;formula	C11H21NO10S2;	;cas	28463-28-7;	;reaxys	54879;	;knapsack	C00001469;	;pmid	12709911
chebi:124161				N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		IFEBRFLUWXZZQL-YPCDYVTLSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	InChI=1S/C28H44N4O5/c1-20-16-32(21(2)19-33)28(35)15-23-14-24(29-27(34)8-9-31-10-12-36-13-11-31)6-7-25(23)37-26(20)18-30(3)17-22-4-5-22/h6-7,14,20-22,26,33H,4-5,8-13,15-19H2,1-3H3,(H,29,34)/t20-,21-,26+/m1/s1	C28H44N4O5	516.674				lincs	LSM-35603;	;formula	C28H44N4O5
chebi:3920				Croconazole		InChI=1S/C18H15ClN2O/c1-14(21-10-9-20-13-21)17-7-2-3-8-18(17)22-12-15-5-4-6-16(19)11-15/h2-11,13H,1,12H2	Croconazole	310.778	Clc1cccc(COc2ccccc2C(=C)n2ccnc2)c1	C18H15ClN2O	WHPAGCJNPTUGGD-UHFFFAOYSA-N		chebi:35618		cas	77175-51-0;	;kegg	C11096	D07752;	;formula	C18H15ClN2O
chebi:93448				3-(3,4-dimethoxyphenyl)-2-(3-pyridinyl)-2-propenenitrile		C16H14N2O2	COC1=C(C=C(C=C1)C=C(C#N)C2=CN=CC=C2)OC	InChI=1S/C16H14N2O2/c1-19-15-6-5-12(9-16(15)20-2)8-14(10-17)13-4-3-7-18-11-13/h3-9,11H,1-2H3	DBGZNJVTHYFQJI-UHFFFAOYSA-N	266.295		chebi:51681		lincs	LSM-3856;	;formula	C16H14N2O2
chebi:93204				2-benzofurancarboxylic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CC5=CC=CC=C5O4	ZJCRSXLZUQPWCS-UHFFFAOYSA-N	C25H16N2O4S	InChI=1S/C25H16N2O4S/c28-24(22-16-18-9-2-4-13-21(18)30-22)29-14-5-6-15-32-25-27-26-23(31-25)20-12-7-10-17-8-1-3-11-19(17)20/h1-4,7-13,16H,14-15H2	440.473				lincs	LSM-3533;	;formula	C25H16N2O4S
chebi:81927				enilconazole		1-[2-(2,4-Dichlorophenyl)-2-(2-propenyloxy)ethyl]-1H-imidazole	Allyl-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl ether	Imazalil	Chloramizol	C14H14Cl2N2O	R 23979	(+-)-enilconazole	enilconazolum	enilconazole	rac-1-[2-(allyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole	chloramizole	rac-enilconazole	enilconazol	(+-)-1-(beta-(Allyloxy)-2,4-dichlorophenethyl)-imidazole	297.18000	racemic enilconazole	(RS)-enilconazole	R 23,979				wikipedia	Enilconazole;	;pesticides	imazalil;	;kegg	D03997	C18739;	;hmdb	HMDB31794;	;formula	C14H14Cl2N2O;	;cas	35554-44-0;	;pmid	23952944	24123539	24039133	23813824	24334985;	;reaxys	545683
chebi:81583				2,2',4,5'-Tetrabromodiphenyl ether		485.79100	QWVDUBDYUPHNHY-UHFFFAOYSA-N	PBDE 49	C12H6Br4O	BDE 49	Brc1ccc(Oc2cc(Br)ccc2Br)c(Br)c1	InChI=1S/C12H6Br4O/c13-7-2-4-11(10(16)5-7)17-12-6-8(14)1-3-9(12)15/h1-6H		chebi:35618		cas	243982-82-3;	;kegg	C18204;	;formula	C12H6Br4O
chebi:2536				alangimarckine		C29H37N3O3	(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(R)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-8-ol	Alangimarckine	475.62240	CC[C@H]1CN2CCc3c(O)c(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccccc21	(-)-alangimarckine	InChI=1S/C29H37N3O3/c1-4-17-16-32-12-10-21-22(15-26(34-2)29(35-3)28(21)33)25(32)14-18(17)13-24-27-20(9-11-30-24)19-7-5-6-8-23(19)31-27/h5-8,15,17-18,24-25,30-31,33H,4,9-14,16H2,1-3H3/t17-,18-,24+,25-/m0/s1	BZIKDLPHKDIUHH-PCYHDRSOSA-N	10,11-dimethoxytubulosan-9-ol		chebi:35618		kegg	C09328;	;formula	C29H37N3O3;	;cas	13849-53-1;	;pmid	12150812;	;knapsack	C00001796;	;reaxys	772265
chebi:71718				phosphatidylethanolamine 34:0		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	phosphatidylethanolamine(34:0)	PE(34:0)	C39H78NO8P	PE 34:0		chebi:64612		formula	C39H78NO8P
chebi:118922				N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]cyclohexanecarboxamide		C22H34N2O5S	InChI=1S/C22H34N2O5S/c1-16-7-10-19(11-8-16)30(27,28)24-20-12-9-18(29-21(20)15-25)13-14-23-22(26)17-5-3-2-4-6-17/h7-8,10-11,17-18,20-21,24-25H,2-6,9,12-15H2,1H3,(H,23,26)/t18-,20+,21-/m1/s1	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)C3CCCCC3	438.583	DVSDZAFRLPIFCS-HLAWJBBLSA-N				lincs	LSM-30371;	;formula	C22H34N2O5S
chebi:113142				2-[(4-methoxyphenyl)methylideneamino]-5-phenyl-3-furancarbonitrile		OMFMROYPCSSRPV-UHFFFAOYSA-N	InChI=1S/C19H14N2O2/c1-22-17-9-7-14(8-10-17)13-21-19-16(12-20)11-18(23-19)15-5-3-2-4-6-15/h2-11,13H,1H3	COC1=CC=C(C=C1)C=NC2=C(C=C(O2)C3=CC=CC=C3)C#N	C19H14N2O2	302.327		chebi:51683		lincs	LSM-24553;	;formula	C19H14N2O2
chebi:132494				fatty acid 16:2		45.017	C(=O)(O)*	C16H28O2	FA 16:2	free fatty acid 16:2		chebi:35366		formula	C16H28O2
chebi:118811				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-1,3-benzodioxole-5-carboxamide		COC1=CC=C(C=C1)CNC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	C24H26N2O7	InChI=1S/C24H26N2O7/c1-30-17-5-2-15(3-6-17)12-25-23(28)11-18-7-8-19(22(13-27)33-18)26-24(29)16-4-9-20-21(10-16)32-14-31-20/h2-10,18-19,22,27H,11-14H2,1H3,(H,25,28)(H,26,29)/t18-,19+,22+/m0/s1	SJKHPSVPSLXDSV-NNMXDRDESA-N	454.473				lincs	LSM-30260;	;formula	C24H26N2O7
chebi:92803				5-[[4-(4-methyl-1-piperazinyl)-1-piperidinyl]methyl]-8-quinolinol		CN1CCN(CC1)C2CCN(CC2)CC3=C4C=CC=NC4=C(C=C3)O	AWIDZQPEPWOPKS-UHFFFAOYSA-N	InChI=1S/C20H28N4O/c1-22-11-13-24(14-12-22)17-6-9-23(10-7-17)15-16-4-5-19(25)20-18(16)3-2-8-21-20/h2-5,8,17,25H,6-7,9-15H2,1H3	C20H28N4O	340.463				lincs	LSM-3011;	;formula	C20H28N4O
chebi:123879				N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		589.746	InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h6-8,12-15,17,21-23,28,31,34H,9-11,16,18-20H2,1-5H3/t21-,22-,23-,28+/m0/s1	C30H43N3O7S	SCSZUZCJLHTTSJ-KKQCDPINSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-35321;	;formula	C30H43N3O7S
chebi:59928				N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-glucosamine		382.36360	4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-amino-2-deoxy-beta-D-glucopyranose	BXVPZDGOKHWNAM-CGKOVJDHSA-N	C14H26N2O10	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranose	InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14+/m1/s1	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)[C@H](O)O[C@@H]1CO		chebi:59922		beilstein	8519016;	;formula	C14H26N2O10
chebi:117484				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	ILXKPNUBZXTBRO-IYDIDCQVSA-N	384.449	InChI=1S/C17H24N2O6S/c1-19(2)16(21)8-11-7-13-12-6-10(18-26(3,22)23)4-5-14(12)25-17(13)15(9-20)24-11/h4-6,11,13,15,17-18,20H,7-9H2,1-3H3/t11-,13+,15+,17-/m0/s1	C17H24N2O6S		chebi:35358		lincs	LSM-28933;	;formula	C17H24N2O6S
chebi:82894				(R)-miconazole		1-[(2R)-2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole	Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1	BYBLEWFAAKGYCD-SFHVURJKSA-N	InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/t18-/m0/s1	416.12900	C18H14Cl4N2O		chebi:82892		reaxys	9651217;	;formula	C18H14Cl4N2O
chebi:124376				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		560.642	C31H36N4O6	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	GOLGPKZUGFBYOC-BNJCFXFUSA-N	InChI=1S/C31H36N4O6/c1-20-15-35(21(2)18-36)30(37)14-24-13-25(33-31(38)23-8-10-32-11-9-23)5-7-26(24)41-29(20)17-34(3)16-22-4-6-27-28(12-22)40-19-39-27/h4-13,20-21,29,36H,14-19H2,1-3H3,(H,33,38)/t20-,21+,29+/m0/s1				lincs	LSM-35818;	;formula	C31H36N4O6
chebi:82737				N-hexadecanoylphytosphingosine-1-phosphoethanolamine		N-palmitoylphytosphingosine-1-phosphoethanolamine	CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	N-hexadecanoyl-4-hydroxysphinganine-1-phosphoethanolamine	InChI=1S/C36H75N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(40)38-33(32-45-46(42,43)44-31-30-37)36(41)34(39)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,36,39,41H,3-32,37H2,1-2H3,(H,38,40)(H,42,43)/t33-,34+,36-/m0/s1	678.96370	JDUVQRDXHABMAD-LFBNJJMOSA-N	2-aminoethyl (2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl hydrogen phosphate	N-palmitoyl-4-hydroxysphinganine-1-phosphoethanolamine	2-aminoethyl (2S,3S,4R)-3,4-dihydroxy-2-(palmitoylamino)octadecyl hydrogen phosphate	C36H75N2O7P		chebi:82736		formula	C36H75N2O7P
chebi:105281				7-[[[1-(3-methylphenyl)-2-benzimidazolyl]thio]methyl]-5-thiazolo[3,2-a]pyrimidinone		C21H16N4OS2	CC1=CC(=CC=C1)N2C3=CC=CC=C3N=C2SCC4=CC(=O)N5C=CSC5=N4	InChI=1S/C21H16N4OS2/c1-14-5-4-6-16(11-14)25-18-8-3-2-7-17(18)23-21(25)28-13-15-12-19(26)24-9-10-27-20(24)22-15/h2-12H,13H2,1H3	VMCWRPDYMGLLED-UHFFFAOYSA-N	404.511				lincs	LSM-16644;	;formula	C21H16N4OS2
chebi:77570				tropisetron hydrochloride		(3-endo,8-syn)-3-[(1H-indol-3-ylcarbonyl)oxy]-8-methyl-8-azoniabicyclo[3.2.1]octane chloride	(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate hydrochloride	Tropisetron HCl	Navoban	C17H21ClN2O2	InChI=1S/C17H20N2O2.ClH/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16;/h2-5,10-13,18H,6-9H2,1H3;1H/t11-,12+,13+;	Tropisetron monohydrochloride	Cl.CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12	320.81400	XIEGSJAEZIGKSA-LUNMCBQDSA-N				wikipedia	Tropisetron;	;kegg	D02041;	;formula	C17H21ClN2O2;	;cas	105826-92-4;	;patent	CN1682721	CN101444508	CN101278921;	;pmid	12239690	21924384	16086881	17697550	23391849	17876159;	;reaxys	11257467
chebi:108405				6-hydroxy-7-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-2-[3-(2-methoxyphenyl)prop-2-enylidene]-3-benzofuranone		436.501	C25H28N2O5	COC1=CC=CC=C1C=CC=C2C(=O)C3=C(O2)C(=C(C=C3)O)CN4CCN(CC4)CCO	InChI=1S/C25H28N2O5/c1-31-22-7-3-2-5-18(22)6-4-8-23-24(30)19-9-10-21(29)20(25(19)32-23)17-27-13-11-26(12-14-27)15-16-28/h2-10,28-29H,11-17H2,1H3	DGBDTVNISBOCDB-UHFFFAOYSA-N				lincs	LSM-19781;	;formula	C25H28N2O5
chebi:68199				Myrocin A		358.38510	XKJPVKHJPNQLKG-KPHJKFSFSA-N	[H][C@]12CC[C@@](C)(C(O)=O)C3=C(O)C(=O)C4=C[C@@](C)(CC(=O)[C@@]4(O)[C@]13C2)C=C	InChI=1S/C20H22O6/c1-4-17(2)8-11-13(22)14(23)15-18(3,16(24)25)6-5-10-7-19(10,15)20(11,26)12(21)9-17/h4,8,10,23,26H,1,5-7,9H2,2-3H3,(H,24,25)/t10-,17+,18-,19-,20-/m1/s1	C20H22O6		chebi:26878		pmid	21718054;	;formula	C20H22O6
chebi:132083				18(S)-HEPE(1-)		(18S)-hydroxy-(5Z,8Z,11Z,14Z,16E)-icosapentaenoate	(18S)-hydroxy-(5Z,8Z,11Z,14Z,16E)-eicosapentaenoate	LRWYBGFSVUBWMO-OKIFYYRFSA-M	C20H29O3	InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/p-1/b6-4-,7-5-,12-10-,13-11-,17-15+/t19-/m0/s1	(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate	C(\\CCCC([O-])=O)=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CC)O	317.443		chebi:90825		pmid	21206090;	;formula	C20H29O3
chebi:94513				N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide		C5H8N4O3S2	FLOSMHQXBMRNHR-UHFFFAOYSA-N	InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)	CC(=O)N=C1N(N=C(S1)S(=O)(=O)N)C	236.274		chebi:35358		lincs	LSM-5311;	;formula	C5H8N4O3S2
chebi:33169				nonaphene		FDJONNIVGBHMQI-UHFFFAOYSA-N	nonaphene	InChI=1S/C38H22/c1-3-7-25-13-31-19-35-21-37-27(15-33(35)17-29(31)11-23(25)5-1)9-10-28-16-34-18-30-12-24-6-2-4-8-26(24)14-32(30)20-36(34)22-38(28)37/h1-22H	c1ccc2cc3cc4cc5c(ccc6cc7cc8cc9ccccc9cc8cc7cc56)cc4cc3cc2c1	478.58128	C38H22				formula	C38H22
chebi:108434				2-chloro-3-[2-(3,4-dichlorophenyl)-5-tetrazolyl]pyridine		NEIJVSMAWWDACY-UHFFFAOYSA-N	C12H6Cl3N5	326.569	C1=CC(=C(N=C1)Cl)C2=NN(N=N2)C3=CC(=C(C=C3)Cl)Cl	InChI=1S/C12H6Cl3N5/c13-9-4-3-7(6-10(9)14)20-18-12(17-19-20)8-2-1-5-16-11(8)15/h1-6H				lincs	LSM-19810;	;formula	C12H6Cl3N5
chebi:112962				3-(4-chlorophenyl)-1-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea		C[C@@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@H](CN(C)C(=O)NC2=CC=C(C=C2)Cl)OC	C24H33Cl2N3O3	482.444	InChI=1S/C24H33Cl2N3O3/c1-17(13-29(18(2)16-30)14-19-7-5-6-8-22(19)26)23(32-4)15-28(3)24(31)27-21-11-9-20(25)10-12-21/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,27,31)/t17-,18-,23-/m0/s1	REZGKQRSIIUNQT-BSRJHKFKSA-N				lincs	LSM-24372;	;formula	C24H33Cl2N3O3
chebi:83463				atrazine-desethyl-2-hydroxy		C6H11N5O	InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)	169.18440	CC(C)Nc1nc(N)nc(O)n1	GCKLGRUZDXSATG-UHFFFAOYSA-N	4-amino-6-(propan-2-ylamino)-1,3,5-triazin-2-ol				reaxys	7759517;	;formula	C6H11N5O;	;pmid	19954202
chebi:2638				amikacin disulfate		Pierami	O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->6))-N(3)-(4-amino-L-2-hydroxybutyryl)-2-deoxy-L-streptamine sulfate (1:2)	Amikin	InChI=1S/C22H43N5O13.2H2O4S/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21;2*1-5(2,3)4/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36);2*(H2,1,2,3,4)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+;;/m0../s1	Amikan	amikacin disulfate	amikacin disulphate	Amikacin sulfate	781.75900	C22H47N5O21S2	OS(O)(=O)=O.OS(O)(=O)=O.NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O	FXKSEJFHKVNEFI-GCZBSULCSA-N	(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide disulfate	amikacin bis(sulphate)				beilstein	6172633;	;kegg	D00865;	;formula	C22H47N5O21S2;	;cas	39831-55-5;	;drugbank	DB00479;	;pmid	6800084	3174816	109983	6162275;	;reaxys	6172633
chebi:93078				6-(4-methoxyphenyl)-3-(3-thiophenyl)pyrazolo[1,5-a]pyrimidine		HBWLNACPIFKNIP-UHFFFAOYSA-N	307.371	C17H13N3OS	COC1=CC=C(C=C1)C2=CN3C(=C(C=N3)C4=CSC=C4)N=C2	InChI=1S/C17H13N3OS/c1-21-15-4-2-12(3-5-15)14-8-18-17-16(9-19-20(17)10-14)13-6-7-22-11-13/h2-11H,1H3				lincs	LSM-3373;	;formula	C17H13N3OS
chebi:67747				Trigohownin F, (rel)-		C40H48O14	InChI=1S/C40H48O14/c1-20(2)40(54-35(47)27-17-13-10-14-18-27)30(44)22(4)38(48)28-19-21(3)32(50-23(5)41)39(28,49)36(52-25(7)43)37(8,33(51-24(6)42)29(38)31(40)45)53-34(46)26-15-11-9-12-16-26/h9-18,21-22,28-33,36,44-45,48-49H,1,19H2,2-8H3/t21-,22+,28-,29+,30-,31+,32-,33-,36+,37+,38-,39+,40-/m0/s1	[H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@@]1([H])[C@@H](O)[C@@](OC(=O)c3ccccc3)([C@@H](O)[C@@H](C)[C@]21O)C(C)=C	JJQHYPWLPPEWIU-NUZYPNBBSA-N	752.80070				pmid	21520897;	;formula	C40H48O14
chebi:68305				norgalanthamine Trifluoroacetic acid		OC(=O)C(F)(F)F.[H][C@]12C[C@@H](O)C=C[C@]11CCNCc3ccc(OC)c(O2)c13	C18H20F3NO5	InChI=1S/C16H19NO3.C2HF3O2/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16;3-2(4,5)1(6)7/h2-5,11,13,17-18H,6-9H2,1H3;(H,6,7)/t11-,13-,16-;/m0./s1	RKROJJLKVZAERI-OYAYLOLSSA-N	387.35030	Galanthamine,10-demethyl- Trifluoroacetic acid				pmid	21314165;	;formula	C18H20F3NO5
chebi:107069				1-[2-(2-methylphenoxy)ethyl]-3-phenylthiourea		InChI=1S/C16H18N2OS/c1-13-7-5-6-10-15(13)19-12-11-17-16(20)18-14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H2,17,18,20)	286.394	CC1=CC=CC=C1OCCNC(=S)NC2=CC=CC=C2	C16H18N2OS	GBPRGJDUEMKMOK-UHFFFAOYSA-N				lincs	LSM-18423;	;formula	C16H18N2OS
chebi:100920				LSM-12294		QNPXTRYBNJAKIP-JGZRHYTASA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@H]4CCCN4C)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C32H42N4O4/c1-21-17-36(22(2)19-37)32(39)30-29(25-13-8-9-14-26(25)35(30)5)24-12-7-6-11-23(24)20-40-28(21)18-34(4)31(38)27-15-10-16-33(27)3/h6-9,11-14,21-22,27-28,37H,10,15-20H2,1-5H3/t21-,22+,27-,28-/m1/s1	C32H42N4O4	546.701				lincs	LSM-12294;	;formula	C32H42N4O4
chebi:46513				(2R,4S)-N-[(1S,2R)-2-hydroxyindan-1-yl]-5-[(2S)-2-(tert-butylaminocarbonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-hydroxy-2-(phenylmethyl)pentanamide		N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE	BJZTWVIYUGVEFV-OQOOGSQVSA-N	[H]O[C@]([H])(C([H])([H])N1C([H])([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c3OC([H])([H])Oc3c2[H])C([H])([H])[C@@]1([H])C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)N([H])[C@@]1([H])c2c([H])c([H])c([H])c([H])c2C([H])([H])[C@@]1([H])O[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	(2S)-4-(1,3-benzodioxol-5-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide (non-preferred name)	656.81108	C38H48N4O6	InChI=1S/C38H48N4O6/c1-38(2,3)40-37(46)31-23-41(21-26-13-14-33-34(18-26)48-24-47-33)15-16-42(31)22-29(43)19-28(17-25-9-5-4-6-10-25)36(45)39-35-30-12-8-7-11-27(30)20-32(35)44/h4-14,18,28-29,31-32,35,43-44H,15-17,19-24H2,1-3H3,(H,39,45)(H,40,46)/t28-,29+,31+,32-,35+/m1/s1		chebi:46853		pdbechem	XN3;	;formula	C38H48N4O6
chebi:98475				2-[(2S,3R,6S)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide		391.462	CN(C)CC(=O)N[C@@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NCC2=CC=CC=C2OC	InChI=1S/C20H29N3O5/c1-23(2)12-20(26)22-16-9-8-15(28-18(16)13-24)10-19(25)21-11-14-6-4-5-7-17(14)27-3/h4-9,15-16,18,24H,10-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16-,18-/m1/s1	YJKUDHPPBXQQCK-JFIYKMOQSA-N	C20H29N3O5		chebi:22475		lincs	LSM-9854;	;formula	C20H29N3O5
chebi:64294				7-ketocholesterol		(3-beta)-3-Hydroxycholest-5-en-7-one	400.63710	InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	YIKKMWSQVKJCOP-ABXCMAEBSA-N	3beta-hydroxycholest-5-en-7-one	C27H44O2	3-beta-Hydroxycholest-5-en-7-one		chebi:47789	chebi:35348		cas	566-28-9;	;beilstein	2169084;	;pmid	20554621	18936140	19880645	19464253	17846428	20471966	20463934	21035514	18495460	18469840	20698354	19834037	18603819	19429117	19351882	20466046	20424663;	;formula	C27H44O2;	;reaxys	2169084
chebi:105348				1-cyclohexyl-3-(3-ethylphenyl)urea		InChI=1S/C15H22N2O/c1-2-12-7-6-10-14(11-12)17-15(18)16-13-8-4-3-5-9-13/h6-7,10-11,13H,2-5,8-9H2,1H3,(H2,16,17,18)	C15H22N2O	246.349	STXMSUGVXDMHKL-UHFFFAOYSA-N	CCC1=CC(=CC=C1)NC(=O)NC2CCCCC2				lincs	LSM-16711;	;formula	C15H22N2O
chebi:82122				Ethoate-methyl		243.28400	DICRHEJCQXFJBY-UHFFFAOYSA-N	CCNC(=O)CSP(=S)(OC)OC	InChI=1S/C6H14NO3PS2/c1-4-7-6(8)5-13-11(12,9-2)10-3/h4-5H2,1-3H3,(H,7,8)	C6H14NO3PS2				cas	116-01-8;	;kegg	C18983;	;formula	C6H14NO3PS2
chebi:53555				toluene meta-diisocyanate		1,3-Diisocyanatomethylbenzene	Methyl-m-phenylene isocyanate	Tolylene isocyanate	TDI 80-20	Diisocyanatotoluene	toluene diisocyanate	TDI	2,4/2,6-Toluene diisocyanate isomeric mixture	2,4/2,6-toluene diisocyanate	Methylphenylene isocyanate	C9H6N2O2	Methyl-meta-phenylene diisocyanate				cas	26471-62-5;	;kegg	C19560;	;pmid	6254424	17042142	10525268	24572447	210646	9114980;	;formula	C9H6N2O2
chebi:45758		chebi:45756	chebi:4651		dipropyl disulfide		di-n-propyl disulfide	4,5-dithiaoctane	InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3	Dipropyl disulfide	ALVPFGSHPUPROW-UHFFFAOYSA-N	dipropyl disulphide	1,1'-dithiodipropane	propyl disulfide	1-(propyldisulfanyl)propane	CCCSSCCC	C6H14S2	150.30736	n-Propyl disulfide		chebi:35489		beilstein	969200;	;pdbechem	SSP;	;kegg	C08373;	;hmdb	HMDB31472;	;gmelin	142203;	;formula	C6H14S2	150.30736;	;cas	629-19-6;	;reaxys	969200;	;knapsack	C00001247;	;pmid	15279303	24370661	22610968	18098065
chebi:65355				abacopterin B		RILIBNNLUUUUJS-ZVTAQKPHSA-N	(2S,7aS,9R,10R,11S,11aR,12aS)-5,10-dihydroxy-9-(hydroxymethyl)-2-(4-methoxyphenyl)-4,6-dimethyl-1,9,10,11,11a,12a-hexahydro-2H,7aH-pyrano[2',3':2,3][1,4]dioxepino[5,6,7-de]chromen-11-yl acetate	C26H30O10	502.51040	InChI=1S/C26H30O10/c1-11-20(29)12(2)23-19-17(9-16(33-22(11)19)14-5-7-15(31-4)8-6-14)34-25-24(32-13(3)28)21(30)18(10-27)35-26(25)36-23/h5-8,16-18,21,24-27,29-30H,9-10H2,1-4H3/t16-,17-,18+,21+,24-,25+,26-/m0/s1	[H][C@@]12C[C@H](Oc3c(C)c(O)c(C)c(O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@@]4([H])O1)c23)c1ccc(OC)cc1		chebi:36468		pmid	16499328;	;formula	C26H30O10;	;reaxys	15872092
chebi:122858				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		InChI=1S/C29H30FN3O6/c1-37-20-9-6-18(7-10-20)32-29(36)33-19-8-11-25-22(12-19)23-13-21(38-26(16-34)28(23)39-25)14-27(35)31-15-17-4-2-3-5-24(17)30/h2-12,21,23,26,28,34H,13-16H2,1H3,(H,31,35)(H2,32,33,36)/t21-,23-,26-,28+/m1/s1	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=C5F	CTJBWDZBZUSCES-AUPUHMMDSA-N	C29H30FN3O6	535.565				lincs	LSM-34301;	;formula	C29H30FN3O6
chebi:93735				6-(1,3-benzodioxol-5-yl)-N-(cyclopentylmethyl)-4-quinazolinamine		InChI=1S/C21H21N3O2/c1-2-4-14(3-1)11-22-21-17-9-15(5-7-18(17)23-12-24-21)16-6-8-19-20(10-16)26-13-25-19/h5-10,12,14H,1-4,11,13H2,(H,22,23,24)	347.411	C1CCC(C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5	C21H21N3O2	HOLVNBCAYHKGJL-UHFFFAOYSA-N				lincs	LSM-4234;	;formula	C21H21N3O2
chebi:103963				1-azabicyclo[2.2.2]octan-3-yl-bis(3-chlorophenyl)methanol		C1CN2CCC1C(C2)C(C3=CC(=CC=C3)Cl)(C4=CC(=CC=C4)Cl)O	LLAWTBLIBJUONA-UHFFFAOYSA-N	InChI=1S/C20H21Cl2NO/c21-17-5-1-3-15(11-17)20(24,16-4-2-6-18(22)12-16)19-13-23-9-7-14(19)8-10-23/h1-6,11-12,14,19,24H,7-10,13H2	C20H21Cl2NO	362.293				lincs	LSM-15316;	;formula	C20H21Cl2NO
chebi:116778				3-bromo-N-(4-methyl-2-oxo-1-benzopyran-7-yl)benzamide		C17H12BrNO3	DKXLQYVXEXBDNJ-UHFFFAOYSA-N	CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C3=CC(=CC=C3)Br	InChI=1S/C17H12BrNO3/c1-10-7-16(20)22-15-9-13(5-6-14(10)15)19-17(21)11-3-2-4-12(18)8-11/h2-9H,1H3,(H,19,21)	358.186				lincs	LSM-28230;	;formula	C17H12BrNO3
chebi:129758				(6R,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		423.549	JRGGKERBHXAIAP-FIXSFTCYSA-N	InChI=1S/C25H33N3O3/c1-2-14-26-25(31)27-15-21-24(22(17-29)28(21)23(30)16-27)20-12-10-19(11-13-20)9-5-8-18-6-3-4-7-18/h10-13,18,21-22,24,29H,2-4,6-8,14-17H2,1H3,(H,26,31)/t21-,22-,24-/m0/s1	CCCNC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4	C25H33N3O3				lincs	LSM-41309;	;formula	C25H33N3O3
chebi:111811				N-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		InChI=1S/C28H32N4O6S/c1-19-16-32(20(2)18-33)28(35)23-10-7-11-24(30-27(34)21-12-14-29-15-13-21)26(23)38-25(19)17-31(3)39(36,37)22-8-5-4-6-9-22/h4-15,19-20,25,33H,16-18H2,1-3H3,(H,30,34)/t19-,20-,25+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO	552.644	C28H32N4O6S	LXJZSYGAJCUBQM-ZYLNGJIFSA-N		chebi:35358		lincs	LSM-23224;	;formula	C28H32N4O6S
chebi:68499				3-methylcrotonyl glycine		N-(3-methylbut-2-enoyl)glycine	157.16710	C7H11NO3	PFWQSHXPNKRLIV-UHFFFAOYSA-N	InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)	beta-Methylcrotonylglycine	CC(C)=CC(=O)NCC(O)=O		chebi:16180		cas	33008-07-0;	;hmdb	HMDB00459;	;reaxys	2079882;	;formula	C7H11NO3;	;pmid	22770225
chebi:64445				phosphatidylcholine O-38:5		PC O-38:5	PC(O-38:5)	GPCho(O-38:5)	C46H84NO7P	[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC	phosphatidylcholine(O-38:5)		chebi:68489		pmid	19347970;	;formula	C46H84NO7P
chebi:116837				N-cycloheptyl-3-(2-quinoxalinyl)-2-propenamide		C18H21N3O	QYPYBORVOYFBNI-UHFFFAOYSA-N	C1CCCC(CC1)NC(=O)C=CC2=NC3=CC=CC=C3N=C2	InChI=1S/C18H21N3O/c22-18(21-14-7-3-1-2-4-8-14)12-11-15-13-19-16-9-5-6-10-17(16)20-15/h5-6,9-14H,1-4,7-8H2,(H,21,22)	295.380				lincs	LSM-28288;	;formula	C18H21N3O
chebi:104076				N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[methyl-(phenylmethyl)sulfamoyl]benzamide		IWWLCALWBJNSIU-UHFFFAOYSA-N	566.738	CCOC1=C2C(=CC=C1)SC(=N2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(=O)N(C)CC4=CC=CC=C4	C29H34N4O4S2	InChI=1S/C29H34N4O4S2/c1-5-37-25-13-9-14-26-27(25)30-29(38-26)33(20-10-19-31(2)3)28(34)23-15-17-24(18-16-23)39(35,36)32(4)21-22-11-7-6-8-12-22/h6-9,11-18H,5,10,19-21H2,1-4H3		chebi:35358		lincs	LSM-15434;	;formula	C29H34N4O4S2
chebi:107056				1-[1-(3-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-4-piperidinecarboxamide		InChI=1S/C16H18FN3O3/c17-11-2-1-3-12(8-11)20-14(21)9-13(16(20)23)19-6-4-10(5-7-19)15(18)22/h1-3,8,10,13H,4-7,9H2,(H2,18,22)	HDXHAEYBVYIETN-UHFFFAOYSA-N	C16H18FN3O3	C1CN(CCC1C(=O)N)C2CC(=O)N(C2=O)C3=CC(=CC=C3)F	319.331				lincs	LSM-18410;	;formula	C16H18FN3O3
chebi:129444				[(2S,3R)-2-(hydroxymethyl)-3-phenyl-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-6-yl]-(4-oxanyl)methanone		412.447	C1COCCC1C(=O)N2CC3(C2)[C@@H]([C@H](N3CCC(F)(F)F)CO)C4=CC=CC=C4	InChI=1S/C21H27F3N2O3/c22-21(23,24)8-9-26-17(12-27)18(15-4-2-1-3-5-15)20(26)13-25(14-20)19(28)16-6-10-29-11-7-16/h1-5,16-18,27H,6-14H2/t17-,18-/m1/s1	ISOIFFQRPJWVTA-QZTJIDSGSA-N	C21H27F3N2O3				lincs	LSM-40995;	;formula	C21H27F3N2O3
chebi:103284				LSM-14628		BOAJGZQCXTZFHN-MPJJRAAHSA-N	InChI=1S/C24H28N2O4/c1-3-7-17-10-11-20-21-18(14-26(20)23(17)28)19(15-27)22(24(29)30-2)25(21)13-12-16-8-5-4-6-9-16/h3-11,18-19,21-22,27H,12-15H2,1-2H3/t18-,19-,21+,22-/m0/s1	408.491	C24H28N2O4	CC=CC1=CC=C2[C@H]3[C@@H](CN2C1=O)[C@@H]([C@H](N3CCC4=CC=CC=C4)C(=O)OC)CO		chebi:46874		lincs	LSM-14628;	;formula	C24H28N2O4
chebi:121157				N-(4-benzamido-3-methylphenyl)-1,3-benzodioxole-5-carboxamide		C22H18N2O4	374.390	InChI=1S/C22H18N2O4/c1-14-11-17(8-9-18(14)24-21(25)15-5-3-2-4-6-15)23-22(26)16-7-10-19-20(12-16)28-13-27-19/h2-12H,13H2,1H3,(H,23,26)(H,24,25)	CC1=C(C=CC(=C1)NC(=O)C2=CC3=C(C=C2)OCO3)NC(=O)C4=CC=CC=C4	XULWUJNRHNYSSD-UHFFFAOYSA-N		chebi:22702		lincs	LSM-32600;	;formula	C22H18N2O4
chebi:128624				LSM-40178		InChI=1S/C28H39N3O5/c1-30-15-12-21-10-11-23(34-3)24(36-21)18-35-26-20(17-29)8-7-9-22(26)27(33)31(2)19-28(16-25(30)32)13-5-4-6-14-28/h7-9,21,23-24H,4-6,10-16,18-19H2,1-3H3/t21-,23-,24+/m0/s1	CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(CC4(CCCCC4)CC1=O)C)C#N)OC	USUYHJGFHZZIFO-OEMFJLHTSA-N	C28H39N3O5	497.627		chebi:35618		lincs	LSM-40178;	;formula	C28H39N3O5
chebi:41325				4-\{5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl\}benzoic acid		JLRKRQCTYQGDKJ-GHXNOFRVSA-N	4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID	InChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7-	4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid	C15H10N2O4S	[H]OC(=O)c1c([H])c([H])c(c([H])c1[H])-c1oc(c([H])c1[H])C(\\[H])=C1/S\\C(=N\\[H])N([H])C1=O	314.31698				pdbechem	C95;	;formula	C15H10N2O4S
chebi:125688				N-[2-(6-chloro-5-methoxy-2-methyl-1H-indol-3-yl)ethyl]acetamide		C14H17ClN2O2	GJIFXQUAUXBPKZ-UHFFFAOYSA-N	280.750	InChI=1S/C14H17ClN2O2/c1-8-10(4-5-16-9(2)18)11-6-14(19-3)12(15)7-13(11)17-8/h6-7,17H,4-5H2,1-3H3,(H,16,18)	CC1=C(C2=CC(=C(C=C2N1)Cl)OC)CCNC(=O)C		chebi:22160		lincs	LSM-37257;	;formula	C14H17ClN2O2
chebi:30586				silicide(4-)		Si	28.08550	[Si-4]	InChI=1S/Si/q-4	silicide(4-)	silicide(-IV)	FVBUAEGBCNSCDD-UHFFFAOYSA-N	silicide	Si(4-)				formula	Si
chebi:2013				5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate		C10H8NO7	254.17360	OC(=O)C(=O)CCc1c(O)cc([nH]c1=O)C([O-])=O	InChI=1S/C10H9NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h3H,1-2H2,(H,15,16)(H,17,18)(H2,11,13,14)/p-1	5-(3-carboxy-3-oxopropyl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylate	5-(gamma-Carboxy-gamma-oxopropyl)-4,6-dihydroxypicolinate	VWBAKCRPXQBUFQ-UHFFFAOYSA-M		chebi:35903		kegg	C05656;	;formula	C10H8NO7
chebi:62387				Gly-Ile-Ala-Gly-Tyr-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		InChI=1S/C70H112N18O29/c1-5-33(2)55(86-48(93)27-73)68(113)79-34(3)60(105)75-28-51(96)82-44(25-36-11-13-37(91)14-12-36)66(111)84-40(16-15-38(26-72)116-70-59(104)58(103)57(102)46(32-89)117-70)62(107)77-30-49(94)80-42(18-21-53(98)99)64(109)83-41(17-20-47(74)92)63(108)78-31-52(97)88-24-8-10-45(88)67(112)85-39(9-6-7-23-71)61(106)76-29-50(95)81-43(19-22-54(100)101)65(110)87-56(35(4)90)69(114)115/h11-14,33-35,38-46,55-59,70,89-91,102-104H,5-10,15-32,71-73H2,1-4H3,(H2,74,92)(H,75,105)(H,76,106)(H,77,107)(H,78,108)(H,79,113)(H,80,94)(H,81,95)(H,82,96)(H,83,109)(H,84,111)(H,85,112)(H,86,93)(H,87,110)(H,98,99)(H,100,101)(H,114,115)/t33-,34-,35+,38+,39-,40-,41-,42-,43-,44-,45-,46+,55-,56-,57-,58-,59+,70+/m0/s1	STUNLGRGTUFWPQ-YLJSEPPNSA-N	CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O	1669.74150	GIAGFYK(5-GalO)GEQGPKGET	glycyl-L-isoleucyl-L-alanylglycyl-L-tyrosyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	GlyIleAlaGlyPheTyrLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr	C70H112N18O29		chebi:24396		pmid	21423632;	;formula	C70H112N18O29
chebi:10576				gamma-Pentachlorocyclohexene		Cl[C@@H]1C=C(Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl	gamma-Pentachlorocyclohexene	MQYAVRUCONBHOR-JSTMLOLSSA-N	254.369	InChI=1S/C6H5Cl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4-6H/t2-,4+,5+,6+/m1/s1	C6H5Cl5				cas	319-94-8;	;kegg	C06596;	;formula	C6H5Cl5
chebi:97720				1-[(2R,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea		JTIGHJUHEGWKGG-SAHWJRBASA-N	C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@@H](CN(C)CC2=C(C=CC(=C2)F)F)OC	517.533	InChI=1S/C25H32F5N3O3/c1-16(23(36-4)14-32(3)13-18-11-20(26)7-10-22(18)27)12-33(17(2)15-34)24(35)31-21-8-5-19(6-9-21)25(28,29)30/h5-11,16-17,23,34H,12-15H2,1-4H3,(H,31,35)/t16-,17+,23-/m1/s1	C25H32F5N3O3				lincs	LSM-9099;	;formula	C25H32F5N3O3
chebi:52204				2-borylporphyrin		2-borylporphine	InChI=1S/C20H15BN4/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18/h1-11,22,25H,21H2/b12-7-,13-8-,14-7-,15-8-,16-9-,17-11-,18-9-,20-11-	C20H15BN4	322.17100	Bc1cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3	VQBINKFJNGWISU-ZFGIDIDVSA-N	2-boranylporphyrin				formula	C20H15BN4
chebi:60064				cobalt-precorrin-6A(7-)		cobalt-precorrin-6A	C[C@@]1(CCC([O-])=O)C(CC([O-])=O)=C2[N+]3=C1CC1=[N+]4[C@@](C)(CC5=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C6=[N+]5[Co--]34N3C(=C6)[C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]23C)C(CC([O-])=O)=C1CCC([O-])=O	944.77850	C44H45CoN4O16	DFFFCFUPOVLDTP-IICGDJHVSA-E	InChI=1S/C44H54N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-9/t23-,40-,41+,42+,43+,44+;/m1./s1		chebi:59140		formula	C44H45CoN4O16
chebi:129046				N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylmethanesulfonamide		InChI=1S/C19H25N3O3S/c1-21(26(2,24)25)13-17-19(15-8-4-3-5-9-15)18(14-23)22(17)12-16-10-6-7-11-20-16/h3-11,17-19,23H,12-14H2,1-2H3/t17-,18-,19+/m1/s1	375.487	C19H25N3O3S	RQHYYUNNBVLCKA-QRVBRYPASA-N	CN(C[C@@H]1[C@@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C				lincs	LSM-40598;	;formula	C19H25N3O3S
chebi:58778				6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate		[NH3+]C(CC1=CC2=C(NC(CC2C([O-])=O)C([O-])=O)C(=O)C1=O)C([O-])=O	6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate	InChI=1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)/p-2	C14H12N2O8	336.25370	UMYDVEVERVKIFT-UHFFFAOYSA-L		chebi:36300		formula	C14H12N2O8
chebi:108204				1-[[4-anilino-6-(1-piperidinyl)-1,3,5-triazin-2-yl]amino]-3-cyclohexylthiourea		UDGIYLMEUCNXAN-UHFFFAOYSA-N	C21H30N8S	InChI=1S/C21H30N8S/c30-21(23-17-12-6-2-7-13-17)28-27-19-24-18(22-16-10-4-1-5-11-16)25-20(26-19)29-14-8-3-9-15-29/h1,4-5,10-11,17H,2-3,6-9,12-15H2,(H2,23,28,30)(H2,22,24,25,26,27)	C1CCC(CC1)NC(=S)NNC2=NC(=NC(=N2)NC3=CC=CC=C3)N4CCCCC4	426.583				lincs	LSM-19581;	;formula	C21H30N8S
chebi:20386				4-hydroxy-8-sphingenine		(2S,3S,4R,6E)-2-aminooctadec-8-ene-1,3,4-triol	8,9-didehydrophytosphingosine	C18H37NO3	4R-hydroxysphing-8E-enine	InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/b11-10+/t16-,17+,18-/m0/s1	CQKNELOTFUSOTP-HMTIOLNVSA-N	Dehydrophytosphingosine	CCCCCCCCC\\C=C\\CCC[C@@H](O)[C@@H](O)[C@@H](N)CO	315.49130				reaxys	8443209;	;formula	C18H37NO3;	;lipid_maps_instance	LMSP01030002
chebi:104875				1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		622.720	C32H45F3N4O5	InChI=1S/C32H45F3N4O5/c1-21-18-39(22(2)20-40)30(41)27-17-26(37(4)5)14-15-28(27)44-23(3)9-7-8-16-43-29(21)19-38(6)31(42)36-25-12-10-24(11-13-25)32(33,34)35/h10-15,17,21-23,29,40H,7-9,16,18-20H2,1-6H3,(H,36,42)/t21-,22+,23-,29+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F	QSYAMXVABCSWEP-MBWUYLOXSA-N		chebi:24995		lincs	LSM-16237;	;formula	C32H45F3N4O5
chebi:10122				Zizyphine F		Zizyphine F	C32H47N5O6	597.747	InChI=1S/C32H47N5O6/c1-7-19(3)26(34-30(40)27(35(5)6)20(4)8-2)31(41)37-17-14-25-28(37)32(42)36-16-9-10-23(36)29(39)33-15-13-21-11-12-22(43-25)18-24(21)38/h11-13,15,18-20,23,25-28,38H,7-10,14,16-17H2,1-6H3,(H,33,39)(H,34,40)/b15-13-/t19-,20-,23-,25-,26-,27-,28-/m0/s1	CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(\\C=C/NC(=O)[C@@H]4CCCN4C(=O)[C@@H]12)c(O)c3	BRUITOXHBSVJME-IIMYRAIISA-N		chebi:23449		cas	55839-64-0;	;kegg	C10016;	;knapsack	C00002011;	;formula	C32H47N5O6
chebi:93443				1-[4-[2-(3-chlorophenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]ethanone		C24H22ClN5O	CC(=O)N1CCN(CC1)C2=CC(=NC3=CC(=NN32)C4=CC(=CC=C4)Cl)C5=CC=CC=C5	InChI=1S/C24H22ClN5O/c1-17(31)28-10-12-29(13-11-28)24-16-21(18-6-3-2-4-7-18)26-23-15-22(27-30(23)24)19-8-5-9-20(25)14-19/h2-9,14-16H,10-13H2,1H3	431.918	UHMDMXNBUGGPTH-UHFFFAOYSA-N				lincs	LSM-3848;	;formula	C24H22ClN5O
chebi:17121		chebi:14727	chebi:25792		oxomalonate(2-)		116.02910	XEEVLJKYYUVTRC-UHFFFAOYSA-L	C3O5	InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-2	oxomalonate	oxopropanedioate	[O-]C(=O)C(=O)C([O-])=O		chebi:36147		beilstein	5807275;	;kegg	C00830;	;gmelin	1783066;	;formula	C3O5
chebi:22251				adenosine bisphosphate		adenosine bisphosphates		chebi:22256		formula	
chebi:48459				N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine		2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoic acid	InChI=1S/C25H16Cl4N2O3/c26-15-3-1-4-16(27)22(15)20-10-8-14-11-13(7-9-19(14)30-20)12-21(25(33)34)31-24(32)23-17(28)5-2-6-18(23)29/h1-11,21H,12H2,(H,31,32)(H,33,34)	OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl	C25H16Cl4N2O3	N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alanine	534.21800	DAFPGIVZPJVMTQ-UHFFFAOYSA-N		chebi:51569	chebi:23697		patent	EP1870402;	;formula	C25H16Cl4N2O3
chebi:6213				(R)-adrenaline hydrochloride		L-epinephrine hydrochloride	epinephrine hydrochloride	ATADHKWKHYVBTJ-FVGYRXGTSA-N	4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol hydrochloride	219.66510	InChI=1S/C9H13NO3.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9-13H,5H2,1H3;1H/t9-;/m0./s1	[H+].[Cl-].CNC[C@H](O)c1ccc(O)c(O)c1	L-adrenaline hydrochloride	C9H13NO3.HCl				cas	55-31-2;	;drugbank	DB00668;	;kegg	D00996;	;beilstein	6119132;	;formula	C9H13NO3.HCl
chebi:8712				quinalphos		298.29894	Diethyl O-(quinoxalin-2-yl) thiophosphate	Phosphorothioic acid, O,O-diethyl O-(2-quinoxalinyl) ester	Bayrusil	InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3	CCOP(=S)(OCC)Oc1cnc2ccccc2n1	Diethyl O-(2-quinoxalyl) phosphorothioate	O,O-diethyl O-quinoxalin-2-yl thiophosphate	C12H15N2O3PS	Quinalphos	JYQUHIFYBATCCY-UHFFFAOYSA-N	O,O-diethyl O-quinoxalin-2-yl phosphorothioate				cas	13593-03-8;	;kegg	C11030;	;formula	C12H15N2O3PS
chebi:6023				Isolobinine		InChI=1S/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/t15-,16+,17?/m1/s1	CCC(O)C[C@H]1C=CC[C@@H](CC(=O)c2ccccc2)N1C	C18H25NO2	Isolobinine	287.397	SEUNPTJHBYYPOX-GARXDOFDSA-N		chebi:22187		cas	530-12-1;	;kegg	C10153;	;knapsack	C00002048;	;formula	C18H25NO2
chebi:99391				(2S,3R,4S)-1-(5-ethyl-2-thiazolyl)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		IQRVCTXELZIWDH-NJDAHSKKSA-N	393.479	C22H20FN3OS	CCC1=CN=C(S1)N2[C@@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C4=CC(=CC=C4)F)CO	InChI=1S/C22H20FN3OS/c1-2-18-12-25-22(28-18)26-19(11-24)21(20(26)13-27)15-8-6-14(7-9-15)16-4-3-5-17(23)10-16/h3-10,12,19-21,27H,2,13H2,1H3/t19-,20-,21-/m1/s1				lincs	LSM-10770;	;formula	C22H20FN3OS
chebi:32222				Tiaramide hydrochloride		Tiaramide hydrochloride	C15H18ClN3O3S.HCl				cas	35941-71-0;	;kegg	D01341;	;formula	C15H18ClN3O3S.HCl
chebi:94162				1-(4,4-dimethyl-1-piperazin-4-iumyl)ethanone		InChI=1S/C8H17N2O/c1-8(11)9-4-6-10(2,3)7-5-9/h4-7H2,1-3H3/q+1	C8H17N2O	CC(=O)N1CC[N+](CC1)(C)C	157.234	MSBLMBWXUVQCDY-UHFFFAOYSA-N				lincs	LSM-4778;	;formula	C8H17N2O
chebi:49240				alpha-bisabolene		alpha-Bisabolen	4-(1,5-dimethylhexa-1,4-dien-1-yl)-1-methylcyclohexene	YHBUQBJHSRGZNF-UHFFFAOYSA-N	bisabola-4,7(11),9-triene	CC(C)=CCC=C(C)C1CCC(C)=CC1	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3	C15H24	204.35106		chebi:49235		beilstein	2327946;	;formula	C15H24
chebi:15581		chebi:24939	chebi:6848	chebi:25244	chebi:14592		juvenile hormone II		CPVQJXZBSGXTGJ-TZDLBHCHSA-N	CC[C@]1(C)O[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\C(=O)OC	Methyl (2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate	JH II	Methyl (2E,6E)-cis-10,11-epoxy-3,7,11-trimethyl-2,6-tridecadienoate	12-Homojuvenate	Cecropia juvenile hormone II	C17H28O3	(10R,11S)-Juvenile hormone II	methyl (2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate	280.40240	Methyl 3,7,11-trimethyl-cis-10,11-oxido-trans,trans-2,6-tridecadienoate	Juvenile hormone 2	juvenile hormone II	cis-10,11-Epoxy-11-ethyl-3,7-dimethyl-2-trans-6-trans-tridecadienoic acid methyl ester	methyl (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate	(10R,11S)-(+)-Juvenile hormone II	InChI=1S/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17+/m1/s1		chebi:32955	chebi:4986	chebi:51702		kegg	C04867;	;formula	C17H28O3;	;lipid_maps_instance	LMFA01070020;	;cas	34218-61-6;	;reaxys	1685515;	;pmid	2134167	3350118	22375690
chebi:91338				5-chloro-N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine		QQWUGDVOUVUTOY-UHFFFAOYSA-N	C30H40ClN7O3S	InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)	CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OC	614.204				lincs	LSM-1024;	;formula	C30H40ClN7O3S
chebi:82780				polyvinylpyrrolidone-coated Ag NP		poly(vinylpyrrolidone)-coated Ag nanoparticle	poly(vinylpyrrolidone)-coated Ag NP	polyvinylpyrrolidone-coated Ag nanoparticle	poly(vinylpyrrolidone)-coated Ag NPs	polyvinylpyrrolidone-coated Ag NPs	polyvinylpyrrolidone-coated Ag nanoparticles	poly(vinylpyrrolidone)-coated Ag nanoparticles	PVP-AgNPs	PVP-AgNP		chebi:82776		pmid	22148238
chebi:76594				1-acyl-2-(9,10-methyleneacyl)-sn-glycero-3-phospholipid(1-)		[O-]P(=O)(O[*])OC[C@@H](COC([*])=O)OC(=O)CCCCCCCC1CC1[*]	C15H23O8PR3	1-acyl-2-(9-cyclopronane)-acyl-sn-glycero-3-phospholipid		chebi:62643		formula	C15H23O8PR3
chebi:95975				1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC(C)C)N=N2)[C@H](C)CO	C20H36N6O4	InChI=1S/C20H36N6O4/c1-14(2)21-20(29)24(5)11-18-15(3)9-26(16(4)12-27)19(28)7-6-8-25-10-17(13-30-18)22-23-25/h10,14-16,18,27H,6-9,11-13H2,1-5H3,(H,21,29)/t15-,16-,18-/m1/s1	424.538	UNRRBHFUILMFRI-JFIYKMOQSA-N		chebi:24995		lincs	LSM-7354;	;formula	C20H36N6O4
chebi:111808				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1-methyl-4-imidazolesulfonamide		C28H34F3N5O5S	DXKOHZBEBBERNQ-JXQFQVJHSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	InChI=1S/C28H34F3N5O5S/c1-18-12-36(19(2)16-37)27(38)22-6-5-7-23(33-42(39,40)25-15-35(4)17-32-25)26(22)41-24(18)14-34(3)13-20-8-10-21(11-9-20)28(29,30)31/h5-11,15,17-19,24,33,37H,12-14,16H2,1-4H3/t18-,19-,24-/m0/s1	609.662		chebi:35358		lincs	LSM-23221;	;formula	C28H34F3N5O5S
chebi:112904				N-[5-[ethyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-furancarboxamide		InChI=1S/C15H14N4O4S2/c1-2-19(11-7-4-3-5-8-11)25(21,22)15-18-17-14(24-15)16-13(20)12-9-6-10-23-12/h3-10H,2H2,1H3,(H,16,17,20)	VNANCZJRYAGLQV-UHFFFAOYSA-N	378.429	C15H14N4O4S2	CCN(C1=CC=CC=C1)S(=O)(=O)C2=NN=C(S2)NC(=O)C3=CC=CO3		chebi:35358		lincs	LSM-24314;	;formula	C15H14N4O4S2
chebi:127087				(1R,2aR,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-N-(2-methoxyphenyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		XSWGVYBCLSKRHG-AOJNWGRGSA-N	InChI=1S/C27H27N3O5/c1-33-23-9-5-3-7-19(23)28-27(32)30-14-21-26(18-6-2-4-8-20(18)30)22(15-31)29(21)13-17-10-11-24-25(12-17)35-16-34-24/h2-12,21-22,26,31H,13-16H2,1H3,(H,28,32)/t21-,22-,26+/m0/s1	473.521	C27H27N3O5	COC1=CC=CC=C1NC(=O)N2C[C@H]3[C@H]([C@@H](N3CC4=CC5=C(C=C4)OCO5)CO)C6=CC=CC=C62				lincs	LSM-38650;	;formula	C27H27N3O5
chebi:18078		chebi:1064	chebi:11558	chebi:19537		2-dehydro-3-deoxy-L-rhamnonic acid		162.14060	FRIWJYNKZPJVRL-IUYQGCFVSA-N	InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4+/m0/s1	2-dehydro-3,6-dideoxy-L-mannonate	3,6-dideoxy-L-arabino-hex-2-ulosonic acid	C6H10O5	2-Dehydro-3-deoxy-L-rhamnonate	C[C@H](O)[C@H](O)CC(=O)C(O)=O		chebi:33752	chebi:24963		kegg	C03979;	;formula	C6H10O5
chebi:130268				(3S,6aS,8R,10aS)-8-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		InChI=1S/C28H32F3N3O5/c29-28(30,31)19-5-7-20(8-6-19)33-27(37)34-14-22(35)15-38-16-25-24(34)10-9-23(39-25)13-26(36)32-21-11-17-3-1-2-4-18(17)12-21/h1-8,21-25,35H,9-16H2,(H,32,36)(H,33,37)/t22-,23+,24-,25+/m0/s1	547.567	C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)NC3=CC=C(C=C3)C(F)(F)F)O)O[C@H]1CC(=O)NC4CC5=CC=CC=C5C4	C28H32F3N3O5	OYWFTBBPJYKOAT-FQUZAXHOSA-N				lincs	LSM-41817;	;formula	C28H32F3N3O5
chebi:84720				beta-D-galactosyl-N-octadecanoylsphingosine		GalCer(d18:1/18:0)	N-[(2S,3R,4E)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadecanamide	Galbeta-Cer(d18:1/18:0)	C42H81NO8	YMYQEDCYNANIPI-NMJNODIHSA-N	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	InChI=1S/C42H81NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/b31-29+/t35-,36+,37+,39-,40-,41+,42+/m0/s1	728.09440	beta-D-galactosyl-N-stearoylsphingosine		chebi:18390		formula	C42H81NO8;	;lipid_maps_instance	LMSP0501AC02
chebi:114387				2-(2-chlorophenoxy)-N-[(8-methyl-3,4-dihydro-2H-1-benzopyran-4-ylidene)amino]acetamide		InChI=1S/C18H17ClN2O3/c1-12-5-4-6-13-15(9-10-23-18(12)13)20-21-17(22)11-24-16-8-3-2-7-14(16)19/h2-8H,9-11H2,1H3,(H,21,22)	344.793	CXJXCEMGMLZVRW-UHFFFAOYSA-N	CC1=CC=CC2=C1OCCC2=NNC(=O)COC3=CC=CC=C3Cl	C18H17ClN2O3				lincs	LSM-25847;	;formula	C18H17ClN2O3
chebi:1449				3-amino-2-oxopropyl phosphate		InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)	169.07312	3-amino-2-oxopropyl dihydrogen phosphate	3-Amino-2-oxopropyl phosphate	NCC(=O)COP(O)(O)=O	HIQNVODXENYOFK-UHFFFAOYSA-N	1-Amino-3-(phosphohydroxy)propan-2-one	C3H8NO5P				kegg	C11638;	;formula	C3H8NO5P
chebi:118402				1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-cyclohexylurea		DFLSSFAMCLDBJA-SXLOBPIMSA-N	InChI=1S/C21H32ClN3O5S/c22-15-6-9-18(10-7-15)31(28,29)23-13-12-17-8-11-19(20(14-26)30-17)25-21(27)24-16-4-2-1-3-5-16/h6-7,9-10,16-17,19-20,23,26H,1-5,8,11-14H2,(H2,24,25,27)/t17-,19+,20-/m0/s1	C21H32ClN3O5S	474.016	C1CCC(CC1)NC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCNS(=O)(=O)C3=CC=C(C=C3)Cl				lincs	LSM-29851;	;formula	C21H32ClN3O5S
chebi:88747				5-(4'-Hydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide		5-[(4-{[6-(dihydroxymethyl)-3,4,5-trimethyloxan-2-yl]oxy}phenyl)methyl]oxolan-2-one	C20H28O6	InChI=1S/C20H28O6/c1-11-12(2)18(19(22)23)26-20(13(11)3)25-15-6-4-14(5-7-15)10-16-8-9-17(21)24-16/h4-7,11-13,16,18-20,22-23H,8-10H2,1-3H3	DCVIOAHIQDCAHO-UHFFFAOYSA-N	C=1C=C(C=CC1OC2C(C(C(C(O2)C(O)O)C)C)C)CC3CCC(O3)=O	364.433				hmdb	HMDB59992;	;pmid	22827565;	;formula	C20H28O6
chebi:90848				ACT-333679		OJQMKCBWYCWFPU-UHFFFAOYSA-N	C1(=C(N=CC(=N1)N(CCCCOCC(O)=O)C(C)C)C2=CC=CC=C2)C3=CC=CC=C3	C25H29N3O3	{4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy}acetic acid	MRE 269	MRE269	ACT 333679	ACT333679	419.517	MRE-269	InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30)		chebi:25384	chebi:25698	chebi:35358		cas	475085-57-5;	;pmid	26152132	24392948	26291199	25851691	25552906	23872196	25277144	25850750;	;formula	C25H29N3O3;	;reaxys	11140228
chebi:103449				1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		KNZOATPLJIEOET-SRCYTUNASA-N	InChI=1S/C28H48N4O5/c1-19(2)29-28(35)31(8)17-26-20(3)16-32(21(4)18-33)27(34)24-15-23(30(6)7)12-13-25(24)37-22(5)11-9-10-14-36-26/h12-13,15,19-22,26,33H,9-11,14,16-18H2,1-8H3,(H,29,35)/t20-,21+,22-,26+/m1/s1	C28H48N4O5	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	520.706		chebi:24995		lincs	LSM-14793;	;formula	C28H48N4O5
chebi:125966				LSM-37533		CIRYYAWURCKBQH-VBWPBTNGSA-N	CN1C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC	InChI=1S/C29H35N3O5/c1-31-19-27-26(35-3)12-10-23(37-27)13-14-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23+,26+,27-/m0/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-37533;	;formula	C29H35N3O5
chebi:103846				(7R)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol		CCCN(CCC)[C@@H]1CCC2=C(C1)C(=CC=C2)O	247.376	ASXGJMSKWNBENU-CQSZACIVSA-N	C16H25NO	InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3/t14-/m1/s1				lincs	LSM-15196;	;formula	C16H25NO
chebi:123512				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]-1-methyl-4-imidazolesulfonamide		RVDWTGCIOVVFDR-UFYCRDLUSA-N	CN1C=C(N=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)N3CCN(CC3)C4=CC=CC=C4	C22H31N5O5S	477.579	InChI=1S/C22H31N5O5S/c1-25-14-21(23-16-25)33(30,31)24-19-8-7-18(32-20(19)15-28)13-22(29)27-11-9-26(10-12-27)17-5-3-2-4-6-17/h2-6,14,16,18-20,24,28H,7-13,15H2,1H3/t18-,19-,20-/m0/s1				lincs	LSM-34954;	;formula	C22H31N5O5S
chebi:115361				1-(3-methoxyphenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		470.562	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-22-12-19(9-10-21(22)24(30)29(3)14-23(16)33-5)28-25(31)27-18-7-6-8-20(11-18)32-4/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17+,23-/m1/s1	C25H34N4O5	NAQHKEYVSHPAHI-SAHWJRBASA-N		chebi:24995		lincs	LSM-26818;	;formula	C25H34N4O5
chebi:66951				4-oxo-4-(pyridin-3-yl)butanoic acid		3-succinoylpyridine	gamma-oxo-3-pyridinebutyric acid	4-oxo-4-(pyridin-3-yl)butanoic acid	JGSUNMCABQUBOY-UHFFFAOYSA-N	OC(=O)CCC(=O)c1cccnc1	4-oxo-4-(3-pyridyl)-butanoic acid	C9H9NO3	4-oxo-4-(pyridin-3-yl)butyric acid	gamma-oxo-3-pyridinebutanoic acid	179.17270	4-oxo-4-(3-pyridyl)-butyric acid	InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)		chebi:76224	chebi:25384		kegg	C19569;	;hmdb	HMDB00992;	;formula	C9H9NO3;	;cas	4192-31-8;	;reaxys	142481;	;pmid	22267672	17464070	11368333	14581070;	;metacyc	CPD-14094
chebi:127523				N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		SJWFFWCCDVHJSO-UMDYSXRGSA-N	565.745	C33H47N3O5	InChI=1S/C33H47N3O5/c1-23-19-36(24(2)22-37)33(39)29-18-28(34-32(38)27-11-6-5-7-12-27)15-16-30(29)41-25(3)10-8-9-17-40-31(23)21-35(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,37H,8-10,13-14,17,19-22H2,1-4H3,(H,34,38)/t23-,24+,25+,31-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4		chebi:24995		lincs	LSM-39081;	;formula	C33H47N3O5
chebi:114354				4-[4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-piperidinyl]-3-nitrobenzoic acid methyl ester		COC1=CC=C(C=C1)C2=NNC(=C2)C3CCN(CC3)C4=C(C=C(C=C4)C(=O)OC)[N+](=O)[O-]	InChI=1S/C23H24N4O5/c1-31-18-6-3-15(4-7-18)19-14-20(25-24-19)16-9-11-26(12-10-16)21-8-5-17(23(28)32-2)13-22(21)27(29)30/h3-8,13-14,16H,9-12H2,1-2H3,(H,24,25)	436.461	C23H24N4O5	ZMIRPKQRKYFMDH-UHFFFAOYSA-N				lincs	LSM-25814;	;formula	C23H24N4O5
chebi:70038				Sapotexanthin		C40H56O	552.87200	YWYZMPABROOXTM-BKGWKKLQSA-N	CC(\\C=C\\C=C(C)\\C=C\\C(=O)[C@]1(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	(all-E,5'R)-beta,kappa-caroten-6'-one	(2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexen-1-yl)-1-[(1R)-1,2,2-trimethylcyclopentyl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one	InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-26-36-35(5)23-15-28-38(36,6)7)17-11-12-18-32(2)20-14-22-34(4)25-27-37(41)40(10)30-16-29-39(40,8)9/h11-14,17-22,24-27H,15-16,23,28-30H2,1-10H3/b12-11+,19-13+,20-14+,26-24+,27-25+,31-17+,32-18+,33-21+,34-22+/t40-/m0/s1				pmid	21214217;	;formula	C40H56O
chebi:100034				2-[(2S,5R,6R)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetic acid methyl ester		C15H20FNO6S	361.387	OBZPPVVKYJWSJI-UHTWSYAYSA-N	InChI=1S/C15H20FNO6S/c1-22-15(19)8-10-6-7-12(13(9-18)23-10)17-24(20,21)14-5-3-2-4-11(14)16/h2-5,10,12-13,17-18H,6-9H2,1H3/t10-,12+,13-/m0/s1	COC(=O)C[C@@H]1CC[C@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2F				lincs	LSM-11413;	;formula	C15H20FNO6S
chebi:117815				4-chloro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		582.154	C28H40ClN3O6S	InChI=1S/C28H40ClN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20+,21+,27-/m0/s1	WPSSTONNMATWEF-XTYKIWRDSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-29264;	;formula	C28H40ClN3O6S
chebi:93591				2-bromo-6-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone		426.692	C16H10BrClFN3OS	InChI=1S/C16H10BrClFN3OS/c1-21-12-5-13(17)24-15(12)8-6-20-22(16(23)14(8)21)7-9-10(18)3-2-4-11(9)19/h2-6H,7H2,1H3	UKHOTCUVWGHQDN-UHFFFAOYSA-N	CN1C2=C(C3=C1C(=O)N(N=C3)CC4=C(C=CC=C4Cl)F)SC(=C2)Br				lincs	LSM-4041;	;formula	C16H10BrClFN3OS
chebi:121904				3-methoxy-N-[2-(4-methoxyphenyl)-2-(1-pyrrolidinyl)ethyl]-2-naphthalenecarboxamide		C25H28N2O3	InChI=1S/C25H28N2O3/c1-29-21-11-9-18(10-12-21)23(27-13-5-6-14-27)17-26-25(28)22-15-19-7-3-4-8-20(19)16-24(22)30-2/h3-4,7-12,15-16,23H,5-6,13-14,17H2,1-2H3,(H,26,28)	COC1=CC=C(C=C1)C(CNC(=O)C2=CC3=CC=CC=C3C=C2OC)N4CCCC4	404.502	YAYHYWWKCFAPKI-UHFFFAOYSA-N		chebi:48739		lincs	LSM-33347;	;formula	C25H28N2O3
chebi:33906				cobalt corrinoid		cobalt-corrinoids	cobalt corrinoids		chebi:33913		formula	
chebi:66612				isonordoperoxide		BDBRZURCDWHOCK-GBALPHGKSA-N	InChI=1S/C15H22O4/c1-8(2)15-6-5-14(4,18-19-15)12-10(16)7-9(3)11(12)13(15)17/h8-9,13,17H,5-7H2,1-4H3/t9-,13+,14+,15+/m1/s1	CC(C)[C@]12CC[C@](C)(OO1)C1=C([C@H](C)CC1=O)[C@@H]2O	266.33280	(1R,4S,7S,8S)-8-hydroxy-1,4-dimethyl-7-(propan-2-yl)-1,4,5,6,7,8-hexahydro-4,7-epidioxyazulen-3(2H)-one	C15H22O4		chebi:35681	chebi:51689	chebi:25702		reaxys	8039842;	;formula	C15H22O4
chebi:82151				Aramite		C15H23ClO4S	YKFRAOGHWKADFJ-UHFFFAOYSA-N	InChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3	334.85900	CC(COc1ccc(cc1)C(C)(C)C)OS(=O)OCCCl				cas	140-57-8;	;kegg	C19019;	;formula	C15H23ClO4S
chebi:93918				2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid (4-chlorophenyl) ester		QYOVKDKSKVPVHI-UHFFFAOYSA-N	InChI=1S/C15H9ClF3NO5S/c16-10-2-4-11(5-3-10)25-14(21)8-26(24)13-6-1-9(15(17,18)19)7-12(13)20(22)23/h1-7H,8H2	C15H9ClF3NO5S	C1=CC(=CC=C1OC(=O)CS(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])Cl	407.750		chebi:36054		lincs	LSM-4496;	;formula	C15H9ClF3NO5S
chebi:67205				(2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid		InChI=1S/C7H9NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)/t3-,4-/m0/s1	C7H9NO5	O[C@H]1C[C@H](N=C(C1)C(O)=O)C(O)=O	DVTPRYHENFBCII-IMJSIDKUSA-N	(2S,4S)-4-hydroxy-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid	(4S)-4-hydroxy-2,3,4,5-tetrahydro-(2S)-dipicolinic acid	187.15010		chebi:35692		pmid	8993314;	;formula	C7H9NO5;	;reaxys	21027218
chebi:103260				LSM-14604		458.529	C23H26N2O6S	CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3S(=O)(=O)C4=CC=CC(=C4)C)CN2C1=O)CO)C(=O)OC	JDXNLCPGROUHQS-MJUUVYJYSA-N	InChI=1S/C23H26N2O6S/c1-4-6-15-9-10-18-21-20(23(28)31-3)17(13-26)19(12-24(18)22(15)27)25(21)32(29,30)16-8-5-7-14(2)11-16/h4-11,17,19-21,26H,12-13H2,1-3H3/t17-,19-,20+,21+/m0/s1		chebi:35358		lincs	LSM-14604;	;formula	C23H26N2O6S
chebi:119070				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]ethanesulfonamide		InChI=1S/C15H26N2O5S/c1-2-23(20,21)16-13-7-6-12(22-14(13)11-18)10-15(19)17-8-4-3-5-9-17/h6-7,12-14,16,18H,2-5,8-11H2,1H3/t12-,13-,14+/m1/s1	C15H26N2O5S	346.444	RUXRIVSLYZEBAJ-MCIONIFRSA-N	CCS(=O)(=O)N[C@@H]1C=C[C@@H](O[C@H]1CO)CC(=O)N2CCCCC2				lincs	LSM-30519;	;formula	C15H26N2O5S
chebi:18362		chebi:11336	chebi:19167	chebi:4339	chebi:14129		17-O-deacetylvindoline		C23H30N2O5	InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17-,18+,19+,21+,22-,23-/m0/s1	ZDKMPOJNYNVYLA-FCAYFTLSSA-N	17-O-deacetylvindoline	Deacetylvindoline	methyl 3beta,4beta-dihydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate	17-O-Deacetylvindoline	Desacetylvindoline	[H][C@@]12N3CC[C@]11c4ccc(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(=O)OC	414.49478		chebi:35681	chebi:25248	chebi:26878		kegg	C01091;	;knapsack	C00024529;	;formula	C23H30N2O5
chebi:129460				N-[[(3S,9R,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		C36H52N4O6	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4	636.823	InChI=1S/C36H52N4O6/c1-25-22-40(26(2)24-41)35(43)31-21-30(38-36(44)37-29-16-9-6-10-17-29)18-19-32(31)46-27(3)13-11-12-20-45-33(25)23-39(4)34(42)28-14-7-5-8-15-28/h6,9-10,16-19,21,25-28,33,41H,5,7-8,11-15,20,22-24H2,1-4H3,(H2,37,38,44)/t25-,26+,27-,33-/m0/s1	JXPVOOMRKPVBDG-IZPIQJOWSA-N		chebi:24995		lincs	LSM-41011;	;formula	C36H52N4O6
chebi:107434				6-chloro-N2-[(2-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine		C1=CC=C(C(=C1)C=NNC2=NC(=CC(=N2)Cl)N)[N+](=O)[O-]	LUKAPZZRMFXHBT-UHFFFAOYSA-N	292.682	C11H9ClN6O2	InChI=1S/C11H9ClN6O2/c12-9-5-10(13)16-11(15-9)17-14-6-7-3-1-2-4-8(7)18(19)20/h1-6H,(H3,13,15,16,17)				lincs	LSM-18789;	;formula	C11H9ClN6O2
chebi:46232				(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one		(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one	InChI=1S/C25H27F2N5O3/c1-4-18-21(22(28)31-24(29)30-18)14-6-7-20-19(10-14)32(8-5-9-34-3)23(33)25(2,35-20)15-11-16(26)13-17(27)12-15/h6-7,10-13H,4-5,8-9H2,1-3H3,(H4,28,29,30,31)/t25-/m0/s1	[H]N([H])c1nc(N([H])[H])c(-c2c([H])c([H])c3O[C@](C(=O)N(c3c2[H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H])(c2c([H])c(F)c([H])c(F)c2[H])C([H])([H])[H])c(n1)C([H])([H])C([H])([H])[H]	(2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE	UAXNNGUDPWZOKX-VWLOTQADSA-N	483.51059	C25H27F2N5O3				pdbechem	UA4;	;formula	C25H27F2N5O3
chebi:51629				indol-3-one		FGFUBBNNYLNVLJ-UHFFFAOYSA-N	O=C1C=Nc2ccccc12	InChI=1S/C8H5NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5H	3H-indol-3-one	C8H5NO	131.13144		chebi:51623		beilstein	5919954;	;formula	C8H5NO
chebi:126459				(2S,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		465.629	InChI=1S/C28H39N3O3/c1-19-9-11-23(12-10-19)24-13-25-27(29-14-24)34-26(17-30(4)16-22-7-5-6-8-22)20(2)15-31(28(25)33)21(3)18-32/h9-14,20-22,26,32H,5-8,15-18H2,1-4H3/t20-,21-,26+/m0/s1	HUDOXNPGJVTKHC-ISJBWFOZSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)CC4CCCC4)[C@@H](C)CO	C28H39N3O3				lincs	LSM-38023;	;formula	C28H39N3O3
chebi:112559				1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea		526.553	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3C(F)(F)F)N=N2)[C@@H](C)CO	DTQFALQSFDATTM-WWMYMODYSA-N	C24H33F3N6O4	InChI=1S/C24H33F3N6O4/c1-16-11-33(17(2)14-34)22(35)9-6-10-32-12-18(29-30-32)15-37-21(16)13-31(3)23(36)28-20-8-5-4-7-19(20)24(25,26)27/h4-5,7-8,12,16-17,21,34H,6,9-11,13-15H2,1-3H3,(H,28,36)/t16-,17+,21+/m1/s1		chebi:24995		lincs	LSM-23969;	;formula	C24H33F3N6O4
chebi:119309				LSM-30758		C29H33FN2O5S	540.648	InChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-37-28(20)17-31(3)38(35,36)24-14-12-23(30)13-15-24/h4-15,20-21,28,33H,16-19H2,1-3H3/t20-,21-,28-/m0/s1	MCHUCWXKRNBTOC-CZBREUMFSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO		chebi:35358		lincs	LSM-30758;	;formula	C29H33FN2O5S
chebi:2452				Acutumidine		SBALNGLYQFMKPR-NQTWQHAWSA-N	C18H22ClNO6	COC1=CC(=O)[C@]2([C@@H](Cl)C[C@]34NCC[C@]23CC(=O)C(OC)=C4OC)[C@@H]1O	InChI=1S/C18H22ClNO6/c1-24-10-6-12(22)18(14(10)23)11(19)8-17-15(26-3)13(25-2)9(21)7-16(17,18)4-5-20-17/h6,11,14,20,23H,4-5,7-8H2,1-3H3/t11-,14+,16+,17+,18+/m0/s1	383.824	Acutumidine				cas	18145-26-1;	;kegg	C10565;	;knapsack	C00002310;	;formula	C18H22ClNO6
chebi:2482				adenosylcob(III)yrinic acid a,c-diamide		Adenosyl cobyrinate a,c diamide	OCNLJCZKGHKJGF-NQYRMHKHSA-M	Adenosyl cobyrinate diamide	1187.16646	InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1	Adenosylcobyrinic acid a,c-diamide	Adenosylcob(III)yrinic acid a,c-diamide	[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O	C55H73CoN11O15		chebi:33906		kegg	C06506;	;formula	C55H73CoN11O15
chebi:24552				hexadienedioate		hexadienedioates		chebi:28965		
chebi:16726		chebi:3976	chebi:23431	chebi:14039		cyanidin 3-O-rutinoside chloride		Antirrhinin	[Cl-].C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1	Prunicyanin	C27H31ClO15	Cyanidin 3-rutinoside	Cyanidin-3-rhamnoglucoside chloride	630.97900	Sambucin	ADZHXBNWNZIHIX-XYGAWYNKSA-N	Keracyanin	2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside chloride				cas	18719-76-1;	;kegg	D08097	C04491;	;knapsack	C00002376;	;formula	C27H31ClO15	630.97900
chebi:102656				LSM-14003		InChI=1S/C33H37FN4O4/c1-21-17-38(22(2)19-39)32(40)31-30(27-11-7-8-12-28(27)37(31)4)26-10-6-5-9-23(26)20-42-29(21)18-36(3)33(41)35-25-15-13-24(34)14-16-25/h5-16,21-22,29,39H,17-20H2,1-4H3,(H,35,41)/t21-,22+,29+/m1/s1	C33H37FN4O4	HIWUQZOVKTUVHW-BXOOBUKZSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)C5=CC=CC=C5N2C)[C@@H](C)CO	572.671		chebi:46867		lincs	LSM-14003;	;formula	C33H37FN4O4
chebi:94608				(5R,6R)-3-[2-(aminomethylideneamino)ethylthio]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid		C12H17N3O4S	ZSKVGTPCRGIANV-BHNWBGBOSA-N	InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9+/m1/s1	C[C@H]([C@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O	299.348		chebi:46633		lincs	LSM-5539;	;formula	C12H17N3O4S
chebi:79633				3-Methoxy-5,10-seco-5,19-cycloandrosta-1(10),2,4-trien-17-one		FBRCEPPRCFBOKU-XSYGEPLQSA-N	COC1=CC=C2CC(CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]23)=C1	C20H26O2	298.41920	InChI=1S/C20H26O2/c1-20-10-9-16-14-4-5-15(22-2)12-13(11-14)3-6-17(16)18(20)7-8-19(20)21/h4-5,12,16-18H,3,6-11H2,1-2H3/t16-,17-,18+,20+/m1/s1	3-Methoxy-5,19-cyclo-5,10-secoandrosta-1(10),2,4-trien-17-one		chebi:17087		cas	2686-05-7;	;kegg	C15114;	;formula	C20H26O2
chebi:113768				4,4,4-trifluoro-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO	InChI=1S/C28H35F3N4O6/c1-17-14-35(18(2)16-36)26(38)22-13-20(32-25(37)11-12-28(29,30)31)7-10-23(22)41-24(17)15-34(3)27(39)33-19-5-8-21(40-4)9-6-19/h5-10,13,17-18,24,36H,11-12,14-16H2,1-4H3,(H,32,37)(H,33,39)/t17-,18+,24-/m1/s1	RKPQTFDXIVHBLJ-NXMSCROESA-N	C28H35F3N4O6	580.597				lincs	LSM-25200;	;formula	C28H35F3N4O6
chebi:77469				1-pentadecylglycerone 3-phosphate(2-)		378.44180	CCCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O	VWGZQKUCQYRXLX-UHFFFAOYSA-L	InChI=1S/C18H37O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-16-18(19)17-24-25(20,21)22/h2-17H2,1H3,(H2,20,21,22)/p-2	1-O-pentadecyl-DHAP(2-)	C18H35O6P	2-oxo-3-(pentadecyloxy)propyl phosphate	1-O-pentadecylglycerone 3-phosphate		chebi:73315		formula	C18H35O6P
chebi:65392				alvaradoin G		C27H28O10	[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O)[C@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12	(5S)-1-O-acetyl-5-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9,10-dihydroanthracen-9-yl]-3-O-(3-methylbut-2-enoyl)-alpha-L-lyxopyranose	512.50520	NVWRUTJMHZBGQX-OEEKBWFQSA-N	InChI=1S/C27H28O10/c1-11(2)8-18(31)36-26-23(33)25(37-27(24(26)34)35-13(4)28)19-14-6-5-7-16(29)20(14)22(32)21-15(19)9-12(3)10-17(21)30/h5-10,19,23-27,29-30,33-34H,1-4H3/t19-,23+,24-,25+,26-,27-/m1/s1	(10R)-C-(1-O-acetyl-3-O-senecioyl)-beta-L-lyxopyranosyl-1,8-dihydroxy-3-methylanthracen-9(10H)-one		chebi:47622		pmid	17552563;	;formula	C27H28O10;	;reaxys	11184549
chebi:34476				6alpha-Methylprogesterone		6alpha-Methylprogesterone	C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12	GNFABWAPJFOZSF-KTORGGLSSA-N	InChI=1S/C22H32O2/c1-13-11-16-18-6-5-17(14(2)23)21(18,3)10-8-19(16)22(4)9-7-15(24)12-20(13)22/h12-13,16-19H,5-11H2,1-4H3/t13-,16-,17+,18-,19-,21+,22+/m0/s1	328.489	6alpha-Methylpregn-4-ene-3,20-dione	C22H32O2				cas	903-71-9;	;kegg	C14586;	;formula	C22H32O2
chebi:117044				LSM-28492		C20H19N5OS	377.465	InChI=1S/C20H19N5OS/c1-2-12-24-17(26)16-14-10-6-7-11-15(14)27-18(16)25-19(22-23-20(24)25)21-13-8-4-3-5-9-13/h2-5,8-9H,1,6-7,10-12H2,(H,21,22)	C=CCN1C(=O)C2=C(N3C1=NN=C3NC4=CC=CC=C4)SC5=C2CCCC5	DPAVPDMEKWWXGR-UHFFFAOYSA-N				lincs	LSM-28492;	;formula	C20H19N5OS
chebi:57510				dTDP-6-deoxy-beta-L-mannose(2-)		InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1	C16H24N2O15P2	ZOSQFDVXNQFKBY-CGAXJHMRSA-L	dTDP-6-deoxy-beta-L-mannose dianion	dTDP-beta-L-rhamnose	546.31370	C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O	thymidine 5'-[3-(6-deoxy-beta-L-mannopyranosyl) diphosphate]				beilstein	4078636;	;formula	C16H24N2O15P2
chebi:121162				1-(3-chlorophenyl)-N-[4-(2-methoxyphenyl)-1-piperazinyl]methanimine		COC1=CC=CC=C1N2CCN(CC2)N=CC3=CC(=CC=C3)Cl	329.825	CXXRTSRZMBHJJR-UHFFFAOYSA-N	InChI=1S/C18H20ClN3O/c1-23-18-8-3-2-7-17(18)21-9-11-22(12-10-21)20-14-15-5-4-6-16(19)13-15/h2-8,13-14H,9-12H2,1H3	C18H20ClN3O				lincs	LSM-32605;	;formula	C18H20ClN3O
chebi:77440				beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->2)-alpha-D-Glcp		beta-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->2)-alpha-D-glucose	beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranose	OC[C@H]1O[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	beta-D-Glc-(1->4)-alpha-D-Glc-(1->2)-alpha-D-Glc	InChI=1S/C18H32O16/c19-1-4-8(23)10(25)15(16(29)30-4)34-18-13(28)11(26)14(6(3-21)32-18)33-17-12(27)9(24)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16+,17+,18-/m1/s1	504.43710	C18H32O16	OJRWEYDAILQTKA-QNHQVNOCSA-N				pmid	27091615	23795894;	;formula	C18H32O16
chebi:122224				1-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-3-propylurea		XCSADXMQLTVTGS-SOUVJXGZSA-N	C17H32N4O4	CCCNC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CC(=O)N2CCN(CC2)C	InChI=1S/C17H32N4O4/c1-3-6-18-17(24)19-14-5-4-13(25-15(14)12-22)11-16(23)21-9-7-20(2)8-10-21/h13-15,22H,3-12H2,1-2H3,(H2,18,19,24)/t13-,14-,15+/m0/s1	356.461				lincs	LSM-33667;	;formula	C17H32N4O4
chebi:84533				1-(1Z-hexadecenyl)-2-oleoyl-sn-glycero-3-phosphoethanolamine		Phosphatidylethanolamine(16:0/18:1)	(15Z,19R)-25-amino-22-hydroxy-22-oxido-17,21,23-trioxa-22lambda(5)-phosphapentacos-15-en-19-yl (9Z)-octadec-9-enoate	Phosphatidylethanolamine(16:0/18:1w9)	Phosphatidylethanolamine(16:0/18:1n9)	701.998	GPEtn(16:0/18:1w9)	C(CCCCCCC/C=C\\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCCN)O)CO/C=C\\CCCCCCCCCCCCCC	1-(1Z-hexadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine	InChI=1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,31,34,38H,3-16,18,20-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b19-17-,34-31-/t38-/m1/s1	PE(P-16:0/18:1)	GPEtn(16:0/18:1)	GPEtn(16:0/18:1n9)	ZVVYJAAMWXATNY-PRWZWGSOSA-N	PE(16:0/18:1n9)	PE(P-16:0/18:1(9Z))	PE(16:0/18:1w9)	C39H76NO7P		chebi:17476		hmdb	HMDB11342;	;formula	C39H76NO7P;	;lipid_maps_instance	LMGP02030095
chebi:76180				arachidonoyl bioconjugate		arachidonoyl-R	arachidonic acid bioconjugate	C20H31OR	(5Z,8Z,11Z,14Z)-eicosatetraenoyl-R	(5Z,8Z,11Z,14Z)-icosatetraenoyl-R	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([*])=O		chebi:15843		formula	C20H31OR
chebi:64575				lysophosphatidylethanolamine 18:1		LysoPE(18:1)	Lysophosphatidylethanolamine(18:1)	octadecenoyl-lysophosphatidylethanolamine	Lyso-PE(18:1)	[H][C@@](COC)(COP(O)(=O)OCCN)OC	LPE 18:1	PE 18:1_0.0	LPE(18:1)	479.301178	octadecenoyl-sn-glycero-3-phosphoethanolamine	C23H46NO7P		chebi:64574		pmid	19347970;	;formula	C23H46NO7P
chebi:77977				noreugenin(1-)		191.16070	C10H7O4	Cc1cc(=O)c2c(O)cc([O-])cc2o1	InChI=1S/C10H8O4/c1-5-2-7(12)10-8(13)3-6(11)4-9(10)14-5/h2-4,11,13H,1H3/p-1	5-hydroxy-2-methyl-4-oxo-4H-chromen-7-olate	5,7-dihydroxy-2-methyl-4H-chromen-4-one	NCUJRUDLFCGVOE-UHFFFAOYSA-M				formula	C10H7O4
chebi:75748				(-)-epitaxifolin 3-O-alpha-D-arabinopyranoside		O[C@@H]1CO[C@H](O[C@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O	UKSPRKDZNYSFRL-FIZZSBNSSA-N	(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl alpha-D-arabinopyranoside	(2R,3S)-epitaxifolin 3-O-alpha-D-arabinopyranoside	InChI=1S/C20H20O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17-26,28H,6H2/t12-,15-,17+,18-,19-,20-/m1/s1	C20H20O11	436.36620		chebi:48024	chebi:72730	chebi:38742	chebi:75745		reaxys	20407031;	;formula	C20H20O11
chebi:74999				Ins-1-P-6-Man-1-2-Ins-1-P-Cer A 44:0(2-)		C62H120NO24P2	O[C@H](C[*])[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)C[*]	Inositol-P-mannose-inositol-P-ceramide A 44:0(2-)	M(IP)2C-A 44:0(2-)		chebi:74998		formula	C62H120NO24P2
chebi:120409				3-methyl-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-1-phenyl-6-(3-pyridinyl)-4-pyrazolo[3,4-b]pyridinecarboxamide		KMFWGHZDMJGOEA-UHFFFAOYSA-N	472.542	CC1=NN(C2=C1C(=CC(=N2)C3=CN=CC=C3)C(=O)NN=CC(=CC4=CC=CC=C4)C)C5=CC=CC=C5	C29H24N6O	InChI=1S/C29H24N6O/c1-20(16-22-10-5-3-6-11-22)18-31-33-29(36)25-17-26(23-12-9-15-30-19-23)32-28-27(25)21(2)34-35(28)24-13-7-4-8-14-24/h3-19H,1-2H3,(H,33,36)				lincs	LSM-31852;	;formula	C29H24N6O
chebi:52364				2-acetylnaphthalene		XSAYZAUNJMRRIR-UHFFFAOYSA-N	beta-acetonaphthone	InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3	1-(naphthalen-2-yl)ethanone	2-Acetonaphthone	CC(=O)c1ccc2ccccc2c1	Methyl beta-naphthyl ketone	beta-acetonaphthalene	2-Naphthyl methyl ketone	170.20720	C12H10O	Methyl 2-naphthyl ketone		chebi:52363		beilstein	744965;	;hmdb	HMDB32412;	;formula	C12H10O;	;cas	93-08-3;	;reaxys	774965;	;pmid	22040063	23284438
chebi:6459				Ligulatin B		Ligulatin B	BDTUWJXMQGOJIJ-AUPGVYSRSA-N	InChI=1S/C17H22O5/c1-9-4-5-12-10(2)16(20)22-15(12)17(8-21-11(3)18)13(9)6-7-14(17)19/h9,12-13,15H,2,4-8H2,1,3H3/t9-,12-,13-,15+,17-/m0/s1	Incanin	C17H22O5	306.354	C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@@]2(COC(C)=O)[C@H]1CCC2=O		chebi:37667		cas	31299-06-6;	;kegg	C09494;	;knapsack	C00003316;	;formula	C17H22O5
chebi:127031				(1S,2aR,8bR)-N-(2-fluorophenyl)-1-(hydroxymethyl)-2-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		341.380	InChI=1S/C19H20FN3O2/c1-22-16-10-23(19(25)21-14-8-4-3-7-13(14)20)15-9-5-2-6-12(15)18(16)17(22)11-24/h2-9,16-18,24H,10-11H2,1H3,(H,21,25)/t16-,17+,18+/m0/s1	CN1[C@H]2CN(C3=CC=CC=C3[C@H]2[C@H]1CO)C(=O)NC4=CC=CC=C4F	FAUCFBZLQVVXHI-RCCFBDPRSA-N	C19H20FN3O2				lincs	LSM-38594;	;formula	C19H20FN3O2
chebi:102871				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyridin-4-ylethyl)acetamide		InChI=1S/C26H32F3N3O4/c27-26(28,29)20-3-1-2-19(12-20)14-32-15-21(33)16-35-17-24-23(32)5-4-22(36-24)13-25(34)31-11-8-18-6-9-30-10-7-18/h1-3,6-7,9-10,12,21-24,33H,4-5,8,11,13-17H2,(H,31,34)/t21-,22-,23+,24-/m1/s1	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC(=CC=C3)C(F)(F)F)O)O[C@H]1CC(=O)NCCC4=CC=NC=C4	QCHQNBIYSRQADD-JLLPCOHGSA-N	507.546	C26H32F3N3O4				lincs	LSM-14217;	;formula	C26H32F3N3O4
chebi:65898				flavaspidic acid PB		InChI=1S/C23H28O8/c1-6-8-14(25)15-18(27)10(3)17(26)11(19(15)28)9-12-20(29)16(13(24)7-2)22(31)23(4,5)21(12)30/h26-28,30-31H,6-9H2,1-5H3	CCCC(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(=O)CC)C2=O)c1O	C23H28O8	432.46360	NGODKUCEKYYIFN-UHFFFAOYSA-N	2-(3-butyryl-2,4,6-trihydroxy-5-methylbenzyl)-3,5-dihydroxy-4,4-dimethyl-6-propionylcyclohexa-2,5-dien-1-one		chebi:55380	chebi:76224		chemspider	23275363;	;pmid	19471878	12951487;	;formula	C23H28O8;	;reaxys	2684769
chebi:58436				phosphatidyl-L-serine(1-)		O-{[2,3-bis(alkanoyloxy)propoxy]phosphinato}-L-serine	[NH3+][C@@H](COP([O-])(=O)OCC(COC([*])=O)OC([*])=O)C([O-])=O	312.14740	C8H11NO10PR2				formula	C8H11NO10PR2
chebi:131351				CGS 15943		9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine	CGS15943	285.689	9-chloro-2-(furan-2-yl)[1,2,4]triazolo[1,5-c]quinazolin-5-amine	C13H8ClN5O	CGS 15943A	InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)	CGS-15943	MSJODEOZODDVGW-UHFFFAOYSA-N	N=1C2=C(C=3N(C1N)N=C(N3)C=4OC=CC4)C=C(C=C2)Cl				cas	104615-18-1;	;wikipedia	CGS-15943;	;pmid	1953988	7689104	1943461	1888997	8229772	8627553	24521981	8760180	7723470	9933143	2883298	8007757	10440083	1987452;	;formula	C13H8ClN5O;	;reaxys	4237267
chebi:31615				flucloxacillin sodium		[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C([O-])=O	Floxapen	475.85400	OTEANHMVDHZOPB-SLINCCQESA-M	C19H16ClFN3NaO5S	InChI=1S/C19H17ClFN3O5S.Na/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/q;+1/p-1/t13-,14+,17-;/m1./s1	sodium 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carboxylate	Flucloxacillin-Sodium	C19H16ClFN3O5S.Na	Flucloxacillin sodium salt				cas	1847-24-1;	;beilstein	5402507;	;kegg	D07965;	;formula	C19H16ClFN3NaO5S	C19H16ClFN3O5S.Na;	;drugbank	DB00301
chebi:108416				4-chloro-N-(2-methoxy-1-phenazinyl)benzamide		363.798	CHSJEFIEQFTFKV-UHFFFAOYSA-N	C20H14ClN3O2	COC1=C(C2=NC3=CC=CC=C3N=C2C=C1)NC(=O)C4=CC=C(C=C4)Cl	InChI=1S/C20H14ClN3O2/c1-26-17-11-10-16-18(23-15-5-3-2-4-14(15)22-16)19(17)24-20(25)12-6-8-13(21)9-7-12/h2-11H,1H3,(H,24,25)				lincs	LSM-19792;	;formula	C20H14ClN3O2
chebi:34379				4-(3,5-Diphenylcyclohexyl)phenol		4-(3,5-Diphenylcyclohexyl)phenol	C24H24O	328.448	InChI=1S/C24H24O/c25-24-13-11-20(12-14-24)23-16-21(18-7-3-1-4-8-18)15-22(17-23)19-9-5-2-6-10-19/h1-14,21-23,25H,15-17H2	XSJLXZULZZXNJI-UHFFFAOYSA-N	Oc1ccc(cc1)C1CC(CC(C1)c1ccccc1)c1ccccc1				cas	33330-65-3;	;kegg	C14276;	;formula	C24H24O
chebi:101645				LSM-13008		WKBGSUAXJVLQSN-AXHZCLLHSA-N	InChI=1S/C27H35N3O3/c1-18-14-30(19(2)16-31)27(32)26-25(22-12-8-9-13-23(22)29(26)5)21-11-7-6-10-20(21)17-33-24(18)15-28(3)4/h6-13,18-19,24,31H,14-17H2,1-5H3/t18-,19-,24+/m0/s1	449.586	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO	C27H35N3O3		chebi:46867		lincs	LSM-13008;	;formula	C27H35N3O3
chebi:86032				O-hexadecenoylcarnitine		O-hexadecenoylcarnitines	C23H43NO4	397.5957	C[N+](C)(C)CC(CC([O-])=O)OC([*])=O	hexadecenoylcarnitines	hexadecenoylcarnitine		chebi:17387		formula	C23H43NO4
chebi:64760				3-acyl-sn-glycerol		C4H7O4R	3-acyl-sn-glycerols	3-acyl-sn-glycerol	OC[C@@H](O)COC([*])=O		chebi:35759		formula	C4H7O4R
chebi:109482				2-methyl-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide		WUGYVZWSONIFTP-UHFFFAOYSA-N	C15H18N4OS	302.396	InChI=1S/C15H18N4OS/c1-4-9-19-13(17-18-15(19)21)11(3)16-14(20)12-8-6-5-7-10(12)2/h4-8,11H,1,9H2,2-3H3,(H,16,20)(H,18,21)	CC1=CC=CC=C1C(=O)NC(C)C2=NNC(=S)N2CC=C		chebi:22702		lincs	LSM-20880;	;formula	C15H18N4OS
chebi:107544				3,4-dihydro-2H-quinolin-1-yl-[5-(4-methoxyphenyl)-3-isoxazolyl]methanone		COC1=CC=C(C=C1)C2=CC(=NO2)C(=O)N3CCCC4=CC=CC=C43	C20H18N2O3	InChI=1S/C20H18N2O3/c1-24-16-10-8-15(9-11-16)19-13-17(21-25-19)20(23)22-12-4-6-14-5-2-3-7-18(14)22/h2-3,5,7-11,13H,4,6,12H2,1H3	NXZPGFQRSJZSQQ-UHFFFAOYSA-N	334.369				lincs	LSM-18900;	;formula	C20H18N2O3
chebi:65580				caribenol A		InChI=1S/C19H26O3/c1-10-7-13-8-12(3)14-6-5-11(2)15-16(14)19(21,22-17(15)20)18(13,4)9-10/h7,11-14,21H,5-6,8-9H2,1-4H3/t11-,12-,13-,14+,18-,19+/m0/s1	[H][C@]12CC[C@H](C)C3=C1[C@@](O)(OC3=O)[C@@]1(C)CC(C)=C[C@@]1([H])C[C@@H]2C	JHCPXISTONUFKB-UUBMZHIOSA-N	302.40790	C19H26O3	(3S,5aR,6S,7aR,10aS,10bS)-10b-hydroxy-3,6,9,10a-tetramethyl-3,4,5,5a,6,7,7a,10,10a,10b-decahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulen-2-one		chebi:37668	chebi:26878		chemspider	21194015;	;pmid	20831198	17715964;	;formula	C19H26O3;	;reaxys	11167804
chebi:36103				(2S)-flavan		210.27110	(S)-3,4-dihydro-2-phenyl-2H-1-benzopyran	(2S)-2-phenyl-3,4-dihydro-2H-chromene	(2S)-2-phenylchromane	C1Cc2ccccc2O[C@@H]1c1ccccc1	QOLIPNRNLBQTAU-HNNXBMFYSA-N	InChI=1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2/t15-/m0/s1	C15H14O		chebi:38691		beilstein	8683796	6921727;	;reaxys	8683796;	;formula	C15H14O;	;lipid_maps_instance	LMPK12020000
chebi:102889				LSM-14235		QUSLSSXBBMTUKA-OIIADRAWSA-N	InChI=1S/C30H34N4O3/c1-32-26-18-34-25(8-7-23(29(34)36)22-9-13-31-14-10-22)28(32)27(24(26)19-35)30(37)33-15-11-21(12-16-33)17-20-5-3-2-4-6-20/h2-10,13-14,21,24,26-28,35H,11-12,15-19H2,1H3/t24-,26-,27+,28+/m1/s1	C30H34N4O3	CN1[C@@H]2CN3C(=CC=C(C3=O)C4=CC=NC=C4)[C@H]1[C@H]([C@@H]2CO)C(=O)N5CCC(CC5)CC6=CC=CC=C6	498.617				lincs	LSM-14235;	;formula	C30H34N4O3
chebi:71091				N-icosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	C43H83NO8	742.12100	LGBHIGYUPVXQFY-BPDYBQGUSA-N	N-eicosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine	1-O-beta-D-glucosyl-N-icosanoyl-15-methylhexadecasphing-4-enine	1-O-beta-D-glucosyl-N-eicosanoyl-15-methylhexadecasphing-4-enine	InChI=1S/C43H83NO8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-39(47)44-36(34-51-43-42(50)41(49)40(48)38(33-45)52-43)37(46)31-28-25-22-19-17-18-21-24-27-30-35(2)3/h28,31,35-38,40-43,45-46,48-50H,4-27,29-30,32-34H2,1-3H3,(H,44,47)/b31-28+/t36-,37+,38+,40+,41-,42+,43+/m0/s1		chebi:70815		formula	C43H83NO8
chebi:65817				dysoxyhainanin A		InChI=1S/C31H45NO4/c1-26(2)22-10-11-30(6)23(31(22,7)21(24(26)34)17-32-18-33)9-8-19-20-16-28(4,25(35)36)13-12-27(20,3)14-15-29(19,30)5/h8,17-18,20,22-23H,9-16H2,1-7H3,(H,32,33)(H,35,36)/b21-17+/t20-,22-,23-,27+,28+,29+,30+,31-/m0/s1	C31H45NO4	ZZTXYUVDEDOUDW-XYNNUCQCSA-N	[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)C(=O)\\C(=C/NC=O)[C@]21C)C(O)=O	(1Z,3aR,5aR,5bS,7aS,10R,11aR,13aS,13bR)-1-[(formylamino)methylidene]-3,3,5a,5b,7a,10,13b-heptamethyl-2-oxo-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-10-carboxylic acid	495.69330		chebi:24079	chebi:35871		reaxys	19175393;	;formula	C31H45NO4;	;pmid	18771268
chebi:96854				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		509.621	InChI=1S/C23H35N5O6S/c1-17-12-28(18(2)15-29)23(30)10-7-11-27-13-19(24-25-27)16-34-21(17)14-26(3)35(31,32)22-9-6-5-8-20(22)33-4/h5-6,8-9,13,17-18,21,29H,7,10-12,14-16H2,1-4H3/t17-,18+,21-/m0/s1	WYMIJPVEWZCEGL-UEXGIBASSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)N=N2)[C@H](C)CO	C23H35N5O6S		chebi:24995		lincs	LSM-8233;	;formula	C23H35N5O6S
chebi:82897				(S)-miconazole		1-[(2S)-2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole	InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/t18-/m1/s1	416.12900	BYBLEWFAAKGYCD-GOSISDBHSA-N	C18H14Cl4N2O	Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1		chebi:82892		reaxys	9651216;	;formula	C18H14Cl4N2O
chebi:102428				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3	VPVAZUBGKWFEKV-JLHGSKIFSA-N	InChI=1S/C23H33N5O5S/c1-16-11-28(12-18-9-24-15-25-10-18)17(2)14-33-21-7-6-19(26-34(5,30)31)8-20(21)23(29)27(3)13-22(16)32-4/h6-10,15-17,22,26H,11-14H2,1-5H3/t16-,17+,22+/m1/s1	491.606	C23H33N5O5S		chebi:24995		lincs	LSM-13779;	;formula	C23H33N5O5S
chebi:554446		chebi:3544		cephapirin		Cephapirine	Cefaprin	[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C(O)=O	cefapirin	(6R,7R)-3-acetoxymethyl-7-[(pyridin-4-ylsulfanyl)acetamido]-3,4-didehydrocepham-4-carboxylic acid	C17H17N3O6S2	423.46300	CEPR	InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1	UQLLWWBDSUHNEB-CZUORRHYSA-N	cefapirinum	cefapirina	cefapirine	(6R,7R)-3-(acetoxymethyl)-8-oxo-7-{[(pyridin-4-ylsulfanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		chebi:23066		wikipedia	Cephapirin;	;cas	21593-23-7;	;kegg	C06896	D07636;	;hmdb	HMDB15270	HMDB30451;	;formula	C17H17N3O6S2;	;beilstein	4031996;	;drugbank	DB01139;	;pmid	19246140	24224523	23948762	2083978;	;reaxys	4031966
chebi:114923				4-(2-oxo-1-pyrrolidinyl)benzoic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester		InChI=1S/C18H18N2O5/c21-16(19-11-15-3-2-10-24-15)12-25-18(23)13-5-7-14(8-6-13)20-9-1-4-17(20)22/h2-3,5-8,10H,1,4,9,11-12H2,(H,19,21)	342.347	C18H18N2O5	IGEILYGSUOCDIY-UHFFFAOYSA-N	C1CC(=O)N(C1)C2=CC=C(C=C2)C(=O)OCC(=O)NCC3=CC=CO3		chebi:48470		lincs	LSM-26386;	;formula	C18H18N2O5
chebi:111658				1-[[(2S,3R)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C31H40F3N5O5/c1-19-16-39(20(2)18-40)28(41)24-10-7-11-25(37-29(42)35-22-8-5-4-6-9-22)27(24)44-26(19)17-38(3)30(43)36-23-14-12-21(13-15-23)31(32,33)34/h7,10-15,19-20,22,26,40H,4-6,8-9,16-18H2,1-3H3,(H,36,43)(H2,35,37,42)/t19-,20-,26-/m1/s1	619.676	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	DYMIOMKCTZAAFH-XMERXJNXSA-N	C31H40F3N5O5				lincs	LSM-23072;	;formula	C31H40F3N5O5
chebi:85117				2'-O-methylphaseollinisoflavan		C21H22O4	InChI=1S/C21H22O4/c1-21(2)9-8-17-18(25-21)7-6-16(20(17)23-3)14-10-13-4-5-15(22)11-19(13)24-12-14/h4-9,11,14,22H,10,12H2,1-3H3/t14-/m0/s1	(3R)-5'-methoxy-2',2'-dimethyl-3,4-dihydro-2H,2'H-[3,6'-bi-1-benzopyran]-7-ol	CSEWDTXNCZLZIW-AWEZNQCLSA-N	338.39700	COc1c(ccc2OC(C)(C)C=Cc12)[C@@H]1COc2cc(O)ccc2C1		chebi:77002		hmdb	HMDB34412;	;reaxys	7941117;	;formula	C21H22O4
chebi:123084				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		InChI=1S/C30H30F3N3O5/c31-30(32,33)19-6-8-20(9-7-19)35-29(39)36-21-10-11-25-23(14-21)24-15-22(40-26(17-37)28(24)41-25)16-27(38)34-13-12-18-4-2-1-3-5-18/h1-11,14,22,24,26,28,37H,12-13,15-17H2,(H,34,38)(H2,35,36,39)/t22-,24+,26+,28-/m0/s1	C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCCC5=CC=CC=C5	HHORGFBYQNPTJA-XABOBXATSA-N	569.573	C30H30F3N3O5				lincs	LSM-34527;	;formula	C30H30F3N3O5
chebi:130112				N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[(4,4,4-trifluoro-1-oxobutyl)amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C33H50F3N3O6/c1-22-19-39(23(2)21-40)32(43)27-18-26(37-30(41)15-16-33(34,35)36)13-14-28(27)45-24(3)10-8-9-17-44-29(22)20-38(4)31(42)25-11-6-5-7-12-25/h13-14,18,22-25,29,40H,5-12,15-17,19-21H2,1-4H3,(H,37,41)/t22-,23+,24-,29-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3	641.763	KYEITDZJNROELE-CDLOMYRSSA-N	C33H50F3N3O6		chebi:24995		lincs	LSM-41662;	;formula	C33H50F3N3O6
chebi:120805				N-[5-chloro-2-(4-methyl-1-piperazinyl)phenyl]-3-(dimethylsulfamoyl)benzamide		436.957	CN1CCN(CC1)C2=C(C=C(C=C2)Cl)NC(=O)C3=CC(=CC=C3)S(=O)(=O)N(C)C	C20H25ClN4O3S	InChI=1S/C20H25ClN4O3S/c1-23(2)29(27,28)17-6-4-5-15(13-17)20(26)22-18-14-16(21)7-8-19(18)25-11-9-24(3)10-12-25/h4-8,13-14H,9-12H2,1-3H3,(H,22,26)	YLXJOFDLKOXOKC-UHFFFAOYSA-N		chebi:22702		lincs	LSM-32248;	;formula	C20H25ClN4O3S
chebi:122487				N-[(2R,3R,6R)-6-[2-[[cyclohexyl(oxo)methyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridinecarboxamide		C1CCC(CC1)C(=O)NCC[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CC=CC=N3	389.489	InChI=1S/C21H31N3O4/c25-14-19-17(24-21(27)18-8-4-5-12-22-18)10-9-16(28-19)11-13-23-20(26)15-6-2-1-3-7-15/h4-5,8,12,15-17,19,25H,1-3,6-7,9-11,13-14H2,(H,23,26)(H,24,27)/t16-,17-,19+/m1/s1	VLQCPCSLOMVUJP-LMMKCTJWSA-N	C21H31N3O4				lincs	LSM-33930;	;formula	C21H31N3O4
chebi:70363				3alpha-Acetoxymaoesin A, (rel)-		WSLLKHLHBNYZFR-ADFKFDKLSA-N	[H][C@]12C[C@H]3O[C@H](O)[C@]4([H])[C@](C)(COC(C)=O)[C@@H](C[C@@]5([H])OC(=O)[C@](C1)(C(=O)C2=C)[C@]3([H])[C@@]45CO)OC(C)=O	InChI=1S/C24H30O10/c1-10-13-5-14-17-23(7-13,19(10)28)21(30)34-16-6-15(32-12(3)27)22(4,9-31-11(2)26)18(20(29)33-14)24(16,17)8-25/h13-18,20,25,29H,1,5-9H2,2-4H3/t13-,14+,15+,16+,17+,18+,20-,22+,23-,24-/m0/s1	C24H30O10	478.48900	rel-3alpha,19-diacetoxy-6alpha,20-dihydroxy-6,11beta-epoxy-15-oxo-6,7-seco-ent-kaur-16-en-1beta,7-olide		chebi:18946		pmid	20949916;	;formula	C24H30O10
chebi:52015				carindacillin		[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccc2CCCc2c1)c1ccccc1)C(O)=O	carindacilina	C26H26N2O6S	indanyl carbenicillin	carbenicillin indanyl	6beta-{2-[(2,3-dihydro-1H-inden-5-yloxy)carbonyl]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid	JIRBAUWICKGBFE-MNRDOXJOSA-N	494.55900	carindacillin	carindacillinum	carindacilline	InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18?,19-,20+,23-/m1/s1	6beta-[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanamido]-2,2-dimethylpenam-3alpha-carboxylic acid	(2S,5R,6R)-6-{[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		chebi:17334		cas	35531-88-5;	;patent	DE1959569	US3557090	US3574189;	;kegg	D07621;	;beilstein	5406175;	;formula	C26H26N2O6S
chebi:35699				cis-cinnamic acid		OC(=O)\\C=C/c1ccccc1	InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6-	(2Z)-3-phenylprop-2-enoic acid	(2Z)-3-phenylacrylic acid	WBYWAXJHAXSJNI-SREVYHEPSA-N	(Z)-cinnamic acid	148.15862	cis-cinnamic acid	C9H8O2	cis-beta-carboxystyrene	(Z)-3-phenyl-2-propenoic acid	cis-Zimtsaeure	(2Z)-3-phenyl-2-propenoic acid		chebi:27386		cas	102-94-3;	;beilstein	2040579;	;gmelin	279588;	;reaxys	2040579;	;formula	C9H8O2
chebi:78734				tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate		dl-Hyoscyamine	(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate	CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1	C17H23NO3	RKUNBYITZUJHSG-SPUOUPEWSA-N	InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?	289.36940		chebi:36243		cas	51-55-8;	;kegg	D00113	C01479;	;knapsack	C00002277;	;formula	C17H23NO3
chebi:117101				2-[bis(2-methylpropoxy)phosphoryl]-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoic acid ethyl ester		InChI=1S/C20H31F3NO7PS/c1-7-29-18(25)19(20(21,22)23,24-33(27,28)17-10-8-16(6)9-11-17)32(26,30-12-14(2)3)31-13-15(4)5/h8-11,14-15,24H,7,12-13H2,1-6H3	517.498	CCOC(=O)C(C(F)(F)F)(NS(=O)(=O)C1=CC=C(C=C1)C)P(=O)(OCC(C)C)OCC(C)C	KREHTTSFYWSORW-UHFFFAOYSA-N	C20H31F3NO7PS		chebi:35358		lincs	LSM-28548;	;formula	C20H31F3NO7PS
chebi:128942				LSM-40494		InChI=1S/C29H35N3O5/c1-31-14-13-23-10-12-26(35-3)27(37-23)19-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23+,26+,27-/m0/s1	ZJDDJVCOZFKVQY-VBWPBTNGSA-N	CN1CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC	505.606	C29H35N3O5		chebi:24995		lincs	LSM-40494;	;formula	C29H35N3O5
chebi:60916				corynomycolic acid		InChI=1S/C32H64O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31,33H,3-29H2,1-2H3,(H,34,35)	3-hydroxy-2-tetradecyloctadecanoic acid	C32H64O3	496.84880	CCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(O)=O	mycolic acid (C32)	CUEQHYJSSUSIFI-UHFFFAOYSA-N	synthetic mycolic acid		chebi:59845	chebi:25438		cas	446-21-9;	;kegg	C16793;	;pmid	8885369	3004751	20519644;	;formula	C32H64O3;	;reaxys	1807083
chebi:67259				N-(methoxyacetyl)-4-hydroxyproline		4-hydroxy-1-(methoxyacetyl)proline	C8H13NO5	COCC(=O)N1CC(O)CC1C(O)=O	InChI=1S/C8H13NO5/c1-14-4-7(11)9-3-5(10)2-6(9)8(12)13/h5-6,10H,2-4H2,1H3,(H,12,13)	4-hydroxy-1-(methoxyacetyl)pyrrolidine-2-carboxylic acid	203.19250	IWTQHHGDTGYBCY-UHFFFAOYSA-N		chebi:24741		pmid	22770225;	;formula	C8H13NO5
chebi:74061				Ile-Arg		C12H25N5O3	IR	L-Ile-L-Arg	287.35860	Isoleucyl-Arginine	L-isoleucyl-L-arginine	isoleucylarginine	HYXQKVOADYPQEA-CIUDSAMLSA-N	CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O	InChI=1S/C12H25N5O3/c1-3-7(2)9(13)10(18)17-8(11(19)20)5-4-6-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)/t7-,8-,9-/m0/s1		chebi:46761		hmdb	HMDB28901;	;reaxys	6604425;	;formula	C12H25N5O3
chebi:36548				podocarpane		[H][C@]12CCCC[C@]1([H])[C@@]1(C)CCCC(C)(C)[C@]1([H])CC2	234.42010	C17H30	OEWMDAWVOVKZEQ-WBTNSWJXSA-N	podocarpane	(4aR,4bS,8aR,10aS)-1,1,4a-trimethyltetradecahydrophenanthrene	InChI=1S/C17H30/c1-16(2)11-6-12-17(3)14-8-5-4-7-13(14)9-10-15(16)17/h13-15H,4-12H2,1-3H3/t13-,14+,15+,17-/m1/s1				beilstein	2430453;	;formula	C17H30
chebi:16165		chebi:4158	chebi:12956	chebi:20987		D-glucono-1,4-lactone		[H][C@@]1(OC(=O)[C@H](O)[C@H]1O)[C@H](O)CO	D-glucono-1,4-lactone	D-Gluconic acid, gamma-lactone	C6H10O6	D-gluconic acid gamma-lactone	InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5-/m1/s1	D-Glucono-1,4-lactone	178.14000	SXZYCXMUPBBULW-TXICZTDVSA-N	Glucono-gamma-lactone		chebi:24267		kegg	C03107;	;formula	C6H10O6;	;cas	1198-69-2;	;metacyc	GLUCONOGAMMALACTONE;	;reaxys	83001;	;pmid	1598757
chebi:103243				LSM-14587		InChI=1S/C25H28F2N4O4/c1-3-5-14-6-9-19-22-21(23(33)28-10-4-2)16(13-32)20(12-30(19)24(14)34)31(22)25(35)29-18-11-15(26)7-8-17(18)27/h3,5-9,11,16,20-22,32H,4,10,12-13H2,1-2H3,(H,28,33)(H,29,35)/t16-,20-,21+,22+/m1/s1	CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C=CC)[C@@H]1N2C(=O)NC4=C(C=CC(=C4)F)F)CO	ICXYKFCCQOPFQC-XXMUNEJQSA-N	486.512	C25H28F2N4O4				lincs	LSM-14587;	;formula	C25H28F2N4O4
chebi:101971				N-[(2S,3R,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyridinecarboxamide		InChI=1S/C21H21F2N3O4/c22-14-7-13(8-15(23)9-14)11-25-20(28)10-16-4-5-17(19(12-27)30-16)26-21(29)18-3-1-2-6-24-18/h1-9,16-17,19,27H,10-12H2,(H,25,28)(H,26,29)/t16-,17+,19+/m0/s1	UVJMALWFIRFJAR-YQVWRLOYSA-N	417.407	C21H21F2N3O4	C1=CC=NC(=C1)C(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=CC(=C3)F)F		chebi:25529		lincs	LSM-13332;	;formula	C21H21F2N3O4
chebi:83706				tetradecasphingosine		C14-sphingosine	VDRZDTXJMRRVMF-NXFSIWHZSA-N	CCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO	(2S,3R,4E)-2-aminotetradec-4-ene-1,3-diol	tetradecasphing-4-enine	InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)13(15)12-16/h10-11,13-14,16-17H,2-9,12,15H2,1H3/b11-10+/t13-,14+/m0/s1	243.38560	C14H29NO2		chebi:22501		reaxys	21614871;	;formula	C14H29NO2
chebi:89794				DG(20:3(8Z,11Z,14Z)/18:0/0:0)		Diacylglycerol(20:3n6/18:0)	1-Homo-gamma-linolenoyl-2-stearoyl-sn-glycerol	Diacylglycerol(20:3w6/18:0)	Diacylglycerol	Diglyceride	Diacylglycerol(20:3/18:0)	FGDNLJDSSZXOSG-GIUPUGINSA-N	647.025	DAG(20:3/18:0)	DG(20:3/18:0)	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])O	C41H74O5	DAG(20:3w6/18:0)	(2S)-3-hydroxy-2-(octadecanoyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	DAG(38:3)	DG(20:3n6/18:0)	1-Homo-g-linolenoyl-2-stearoyl-sn-glycerol	DG(20:3w6/18:0)	DAG(20:3n6/18:0)	Diacylglycerol(38:3)	InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,39,42H,3-10,12,14-16,18,20-21,24-38H2,1-2H3/b13-11-,19-17-,23-22-/t39-/m0/s1	DG(38:3)		chebi:18035		hmdb	HMDB07477;	;pmid	20671299;	;formula	C41H74O5
chebi:110693				4-chloro-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		InChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-21-11-18(26-33(29,30)19-8-5-17(24)6-9-19)7-10-20(21)23(28)27(3)13-22(15)31-4/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16+,22+/m1/s1	C23H30ClN3O5S	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C	496.021	JZMVFBXUMGVJNA-VVBPWWLESA-N		chebi:24995		lincs	LSM-22138;	;formula	C23H30ClN3O5S
chebi:107330				(4-chloro-2-methyl-3-pyrazolyl)-[4-(2-ethoxyphenyl)-1-piperazinyl]methanone		CCOC1=CC=CC=C1N2CCN(CC2)C(=O)C3=C(C=NN3C)Cl	LVRVDCYFXLCHOZ-UHFFFAOYSA-N	C17H21ClN4O2	InChI=1S/C17H21ClN4O2/c1-3-24-15-7-5-4-6-14(15)21-8-10-22(11-9-21)17(23)16-13(18)12-19-20(16)2/h4-7,12H,3,8-11H2,1-2H3	348.828				lincs	LSM-18684;	;formula	C17H21ClN4O2
chebi:64293				copal-8-ol diphosphate		468.45840	ZDGVATANBJCRHY-NUKBDRAPSA-N	InChI=1S/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)21/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/b15-10+/t16-,17+,19-,20+/m0/s1	[H][C@@]12CC[C@@](C)(O)[C@H](CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C	C20H38O8P2	(2E)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyldecahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl trihydrogen diphosphate		chebi:36772		formula	C20H38O8P2
chebi:34400				4-Chloroprogesterone		C21H29ClO2	InChI=1S/C21H29ClO2/c1-12(23)14-6-7-15-13-4-5-17-19(22)18(24)9-11-21(17,3)16(13)8-10-20(14,15)2/h13-16H,4-11H2,1-3H3/t13-,14+,15-,16-,20+,21+/m0/s1	4-Chloropregn-4-ene-3,20-dione	4-Chloroprogesterone	348.907	MSWUPHPHYAFBLX-QCGOMIHKSA-N	CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C				cas	1164-81-4;	;kegg	C14676;	;formula	C21H29ClO2
chebi:129029				1-[[(2S,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		ATOUFFMQMQIITO-OSWQYVSFSA-N	InChI=1S/C27H38N4O5/c1-18-15-31(19(2)17-32)26(33)14-20-13-22(29(3)4)9-12-24(20)36-25(18)16-30(5)27(34)28-21-7-10-23(35-6)11-8-21/h7-13,18-19,25,32H,14-17H2,1-6H3,(H,28,34)/t18-,19+,25+/m0/s1	C27H38N4O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO	498.615				lincs	LSM-40581;	;formula	C27H38N4O5
chebi:103974				2-(4-phenyl-1-piperidinyl)-1-cyclohexanol		YSSBJODGIYRAMI-UHFFFAOYSA-N	C1CCC(C(C1)N2CCC(CC2)C3=CC=CC=C3)O	C17H25NO	259.387	InChI=1S/C17H25NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,15-17,19H,4-5,8-13H2				lincs	LSM-15327;	;formula	C17H25NO
chebi:55477				N-phenylglycine		151.16260	InChI=1S/C8H9NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)	NPG	N-phenylglycine	C8H9NO2	NPKSPKHJBVJUKB-UHFFFAOYSA-N	OC(=O)CNc1ccccc1	Anilinoacetic acid		chebi:83925		beilstein	509838;	;formula	C8H9NO2;	;gmelin	27527;	;cas	103-01-5;	;pmid	1999561	2674235	385648	27081914	24033113	7716788	2824518;	;reaxys	509838
chebi:49160				(6R,9S)-vomifoliol		InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m0/s1	C13H20O3	(4R)-4-hydroxy-4-[(1E,3S)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one	C[C@H](O)\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C	224.29610	KPQMCAKZRXOZLB-BXQPDHIASA-N		chebi:49161		beilstein	2617867;	;formula	C13H20O3
chebi:131843				meldonium		meldonium	3-(2,2,2-Trimethyldiazaniumyl)propanoate	C6H14N2O2	146.188	PVBQYTCFVWZSJK-UHFFFAOYSA-N	[N+](NCCC([O-])=O)(C)(C)C	mildronate	2-(2-carboxyethyl)-1,1,1-trimethyldiazanium	3-(2,2,2-Trimethylhydrazine)propionate	InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3	3-(2,2,2-trimethyldiazan-2-ium-1-yl)propanoate				wikipedia	Meldonium;	;pdbechem	REE;	;kegg	D10504;	;formula	C6H14N2O2;	;cas	76144-81-5;	;metacyc	CPD-10661;	;reaxys	3938272;	;pmid	23238051	24571165	25177814	26697890	25446926	24729295	25001658	24124882	24273007	25847280	26761970	25177815	26850121	25675721	27015859	24754070	25902653	25177785	25702409	24864465	26961537
chebi:117061				N,N-dimethyl-3-[4-[[2-(4-methyl-1-piperidinyl)-4-oxo-5-thiazolylidene]methyl]-1-phenyl-3-pyrazolyl]benzenesulfonamide		CC1CCN(CC1)C2=NC(=O)C(=CC3=CN(N=C3C4=CC(=CC=C4)S(=O)(=O)N(C)C)C5=CC=CC=C5)S2	535.684	InChI=1S/C27H29N5O3S2/c1-19-12-14-31(15-13-19)27-28-26(33)24(36-27)17-21-18-32(22-9-5-4-6-10-22)29-25(21)20-8-7-11-23(16-20)37(34,35)30(2)3/h4-11,16-19H,12-15H2,1-3H3	ZOFMHSZGAINRQK-UHFFFAOYSA-N	C27H29N5O3S2				lincs	LSM-28508;	;formula	C27H29N5O3S2
chebi:111319				N-[4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-thiazolyl]acetamide		XAZFMIOYNXWNCL-UHFFFAOYSA-N	InChI=1S/C14H15N3O3S2/c1-9(18)15-14-16-12(8-21-14)10-3-4-13-11(7-10)5-6-17(13)22(2,19)20/h3-4,7-8H,5-6H2,1-2H3,(H,15,16,18)	CC(=O)NC1=NC(=CS1)C2=CC3=C(C=C2)N(CC3)S(=O)(=O)C	337.420	C14H15N3O3S2				lincs	LSM-22775;	;formula	C14H15N3O3S2
chebi:32163				Sulfametomidine		C12H14N4O3S	Sulfametomidine				cas	3772-76-7;	;kegg	D02450;	;formula	C12H14N4O3S
chebi:121520				N-(4-fluorophenyl)-6-methyl-2,5-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-amine		250.297	ZYDCBZNHKAOBTC-UHFFFAOYSA-N	CC1=CC2=NC(SN2N1)NC3=CC=C(C=C3)F	C11H11FN4S	InChI=1S/C11H11FN4S/c1-7-6-10-14-11(17-16(10)15-7)13-9-4-2-8(12)3-5-9/h2-6,11,13,15H,1H3		chebi:18000		lincs	LSM-32963;	;formula	C11H11FN4S
chebi:95210				4-chloro-N-(2,6-dimethyl-1-piperidinyl)-3-sulfamoylbenzamide		InChI=1S/C14H20ClN3O3S/c1-9-4-3-5-10(2)18(9)17-14(19)11-6-7-12(15)13(8-11)22(16,20)21/h6-10H,3-5H2,1-2H3,(H,17,19)(H2,16,20,21)	LBXHRAWDUMTPSE-UHFFFAOYSA-N	CC1CCCC(N1NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N)C	345.846	C14H20ClN3O3S		chebi:35358		lincs	LSM-6503;	;formula	C14H20ClN3O3S
chebi:105040				(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)-(4-methyl-1-piperidinyl)methanone		CC1CCN(CC1)C(=O)C2=CC3=C(C=C2)C(=C4CCCCC4=N3)Cl	UEXPGQPSJGWVRA-UHFFFAOYSA-N	C20H23ClN2O	InChI=1S/C20H23ClN2O/c1-13-8-10-23(11-9-13)20(24)14-6-7-16-18(12-14)22-17-5-3-2-4-15(17)19(16)21/h6-7,12-13H,2-5,8-11H2,1H3	342.863				lincs	LSM-16403;	;formula	C20H23ClN2O
chebi:67342				Veraguamide L		XFJWITCKHVUBEG-OPSDFPEKSA-N	C38H63BrN4O9	CCOC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@H](O)CCCC#CBr)C(C)C)C(C)C	InChI=1S/C38H63BrN4O9/c1-13-51-37(49)30(23(4)5)41(11)34(46)27-18-17-21-43(27)36(48)32(25(8)9)52-38(50)31(24(6)7)42(12)35(47)29(22(2)3)40-33(45)26(10)28(44)19-15-14-16-20-39/h22-32,44H,13-15,17-19,21H2,1-12H3,(H,40,45)/t26-,27-,28+,29-,30-,31-,32-/m0/s1	799.83200		chebi:23643		pmid	21488639;	;formula	C38H63BrN4O9
chebi:45652		chebi:9311	chebi:45650	chebi:133060		succinylcholine		Succinoylcholine	290.39908	Succinylbischoline	Dicholine succinate	InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2	Succinocholine	2,2'-[(1,4-DIOXOBUTANE-1,4-DIYL)BIS(OXY)]BIS(N,N,N-TRIMETHYLETHANAMINIUM)	C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C	suxamethonium	2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(N,N,N-trimethylethanaminium)	AXOIZCJOOAYSMI-UHFFFAOYSA-N	C14H30N2O4	Succinylcholine	Suxamethonium	Succinyldicholine		chebi:35267		beilstein	1805311;	;pdbechem	SCK;	;kegg	C07546;	;hmdb	HMDB14347;	;formula	290.39908	C14H30N2O4;	;cas	306-40-1;	;drugbank	DB00202;	;pmid	4032432	6196640	11123992	7526642	13063382	23838346	9435889	24018151	23223104	17667569;	;reaxys	1805311
chebi:89205				3-Hydroxyadipic acid		(3S)-3-hydroxyadipate	162.141	3-Hydroxyadipate	InChI=1S/C6H10O5/c7-4(3-6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)	OC(CCC(O)=O)CC(O)=O	3-Hydroxyhexanedioic acid	C6H10O5	3-hydroxyhexanedioic acid	(3S)-3-hydroxyadipic acid	YVOMYDHIQVMMTA-UHFFFAOYSA-N	3-Hydroxyhexanedioate				cas	14292-29-6;	;hmdb	HMDB00345;	;pmid	8087979	1444166	7320161	2001377	2739576	3168281	3980660;	;formula	C6H10O5
chebi:127367				N-[[(2S,3S,4R)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylcyclobutanecarboxamide		382.472	C23H27FN2O2	InChI=1S/C23H27FN2O2/c1-26(23(28)18-3-2-4-18)13-20-22(21(14-27)25-20)17-7-5-15(6-8-17)16-9-11-19(24)12-10-16/h5-12,18,20-22,25,27H,2-4,13-14H2,1H3/t20-,21+,22+/m1/s1	CN(C[C@@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CC=C(C=C3)F)C(=O)C4CCC4	VJGYFRYUHKUXGR-FSSWDIPSSA-N				lincs	LSM-38925;	;formula	C23H27FN2O2
chebi:50731				morphine sulfate pentahydrate		2C17H19NO3.H2O4S.5H2O	InChI=1S/2C17H19NO3.H2O4S.5H2O/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4;;;;;/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4);5*1H2/t2*10-,11+,13-,16-,17-;;;;;;/m00....../s1	Ms Contin	17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6-diol sulfate (2:1) pentahydrate	Duramorph PF	C34H50N2O15S	758.83128	Statex	Kadian	Avinza	Di(morphine) dihydrogen sulfate pentahydrate	Morphine H.P	DepoDur	Astramorph PF	GRVOTVYEFDAHCL-RTSZDRIGSA-N	Oramorph SR	M-Eslon	[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].OS(O)(=O)=O.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45	Morphine sulfate hydrate	Morphine Extra-Forte	Morphine Forte				cas	6211-15-0;	;drugbank	DB00295;	;kegg	D00842;	;formula	C34H50N2O15S	2C17H19NO3.H2O4S.5H2O
chebi:98537				(2R,3R,3aS,9bS)-N-cyclobutyl-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-1-(pyridin-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		GFQXIANWUUUKJA-VHCQPULKSA-N	InChI=1S/C28H29FN4O3/c29-18-9-7-17(8-10-18)21-11-12-24-25-22(15-32(24)28(21)36)23(16-34)26(27(35)31-19-5-3-6-19)33(25)14-20-4-1-2-13-30-20/h1-2,4,7-13,19,22-23,25-26,34H,3,5-6,14-16H2,(H,31,35)/t22-,23-,25+,26-/m1/s1	488.554	C1CC(C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CC=C(C=C5)F)[C@H]3N2CC6=CC=CC=N6)CO	C28H29FN4O3				lincs	LSM-9916;	;formula	C28H29FN4O3
chebi:23866				dodecanols		dodecanol		chebi:24026		formula	
chebi:76140				(2S,3R)-trans-epsilon-viniferin		InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28-/m1/s1	5-{(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol	C28H22O6	454.47070	FQWLMRXWKZGLFI-VYEPLGKGSA-N	Oc1ccc(\\C=C\\c2cc(O)cc3O[C@@H]([C@@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1				reaxys	8659968;	;formula	C28H22O6
chebi:133175				(Z)-2-undecenal		cis-undec-2-enal	C11H20O	cis-2-undecenal	C(=C\\CCCCCCCC)\\C=O	(Z)-undec-2-enal	InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3/b10-9-	168.276	(2Z)-undec-2-enal	PANBRUWVURLWGY-KTKRTIGZSA-N	(Z)-2-undecenal	(2Z)-2-undecenal		chebi:133173		cas	71277-05-9;	;hmdb	HMDB40247;	;formula	C11H20O
chebi:16254		chebi:19121	chebi:729	chebi:11313		11-cis-retinyl palmitate		VYGQUTWHTHXGQB-SXFSSFKVSA-N	InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20-,27-26+,31-22+,32-28+	524.86040	(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate	C36H60O2	CCCCCCCCCCCCCCCC(=O)OC\\C=C(C)\\C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	11-cis-Retinyl palmitate	11-cis-retinyl palmitate		chebi:15040		kegg	C03455;	;hmdb	HMDB60338;	;pmid	3793734	3875178;	;formula	C36H60O2;	;lipid_maps_instance	LMPR01090052
chebi:117997				N-[(2R,3S,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		444.519	C20H29FN2O6S	C1C[C@@H]([C@@H](O[C@H]1CCNS(=O)(=O)C2=CC=C(C=C2)F)CO)NC(=O)C3CCOCC3	RRSRGJAXJRQFPD-NEWSRXKRSA-N	InChI=1S/C20H29FN2O6S/c21-15-1-4-17(5-2-15)30(26,27)22-10-7-16-3-6-18(19(13-24)29-16)23-20(25)14-8-11-28-12-9-14/h1-2,4-5,14,16,18-19,22,24H,3,6-13H2,(H,23,25)/t16-,18+,19+/m1/s1				lincs	LSM-29446;	;formula	C20H29FN2O6S
chebi:102444				N-[(2S,4aR,12aR)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxyacetamide		InChI=1S/C28H33N3O6/c1-30-23-9-8-21(14-27(33)31-12-11-18-5-3-4-6-19(18)15-31)37-25(23)16-36-24-10-7-20(13-22(24)28(30)34)29-26(32)17-35-2/h3-7,10,13,21,23,25H,8-9,11-12,14-17H2,1-2H3,(H,29,32)/t21-,23+,25-/m0/s1	C28H33N3O6	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)COC)CC(=O)N4CCC5=CC=CC=C5C4	HUCZTLCWVGQLCW-PWWKTKHKSA-N	507.579				lincs	LSM-13795;	;formula	C28H33N3O6
chebi:112409				1,3-benzothiazol-2-yl(thiomorpholin-4-yl)methanone		264.369	YYYFKIZNFDJABQ-UHFFFAOYSA-N	C1CSCCN1C(=O)C2=NC3=CC=CC=C3S2	InChI=1S/C12H12N2OS2/c15-12(14-5-7-16-8-6-14)11-13-9-3-1-2-4-10(9)17-11/h1-4H,5-8H2	C12H12N2OS2				lincs	LSM-23821;	;formula	C12H12N2OS2
chebi:52993		chebi:31782	chebi:52992		lormetazepam		Methyllorazepam	335.18500	N-Methyllorazepam	Lormetazepam	Lorazepam	O-Chlorooxazepam	O-Chloroxazepam	lormetazepamum	Loramet (TN)	CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc12	FJIKWRGCXUCUIG-UHFFFAOYSA-N	7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one	7-Chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one	7-Chloro-5-(o-chlorophenyl)-1,3-dihydro-3-hydroxy-1-methyl-2H-1,4-benzodiazepin-2-one	InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3	C16H12Cl2N2O2	(+-)-Lorazepam				wikipedia	Lormetazepam;	;beilstein	759821;	;kegg	D01657;	;hmdb	HMDB41919;	;formula	335.18500	C16H12Cl2N2O2;	;patent	BE621819	US3296249;	;cas	848-75-9;	;drugbank	DB00186;	;pmid	11198750	22792010;	;reaxys	759821
chebi:74431				(21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-CoA		KBBHZGUAXMCNED-WHAHIZGXSA-N	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(21Z,24Z,27Z,30Z,33Z)-3-ketohexatriacontapentaenoyl-CoA	InChI=1S/C57H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,43-44,46,50-52,56,68-69H,4,7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/b6-5-,9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(21Z,24Z,27Z,30Z,33Z)-3-oxohexatriaconta-21,24,27,30,33-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	3-oxo-C36:5(omega-3)-CoA	21cis,24cis,27cis,30cis,33cis-3-oxohexatriacontapentaenoyl-coenzyme A	1290.37900	(21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-coenzyme A	(21Z,24Z,27Z,30Z,33Z)-3-ketohexatriacontapentaenoyl-coenzyme A	21cis,24cis,27cis,30cis,33cis-3-oxohexatriacontapentaenoyl-CoA	C57H94N7O18P3S		chebi:15489	chebi:61910	chebi:51006		formula	C57H94N7O18P3S
chebi:31235				Arginine hydrochloride		C6H14N4O2.HCl	Arginine hydrochloride				cas	1119-34-2;	;kegg	D01126;	;formula	C6H14N4O2.HCl
chebi:60528				lysergol		9,10-Didehydro-6-methyl-8-hydroxymethylergoline	(6-methyl-9,10-didehydroergolin-8beta-yl)methanol	254.32690	C16H18N2O	InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15-/m1/s1	Lysergole	BIXJFIJYBLJTMK-MEBBXXQBSA-N	LOL	[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CO)CN2C)c34				cas	602-85-7;	;beilstein	88476;	;lincs	LSM-2609;	;formula	C16H18N2O
chebi:111315				1,3-benzothiazole-6-carboxylic acid [2-[1-(1-methoxypropan-2-yl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester		InChI=1S/C20H22N2O4S/c1-12-7-16(14(3)22(12)13(2)9-25-4)18(23)10-26-20(24)15-5-6-17-19(8-15)27-11-21-17/h5-8,11,13H,9-10H2,1-4H3	C20H22N2O4S	386.467	CC1=CC(=C(N1C(C)COC)C)C(=O)COC(=O)C2=CC3=C(C=C2)N=CS3	ZOILMRVXTXARLL-UHFFFAOYSA-N				lincs	LSM-22771;	;formula	C20H22N2O4S
chebi:16903		chebi:593	chebi:11232		1-O-(alk-1-enyl)-2-O-acylglycerol		1-alkenyl-2-acylglycerol	144.12530	1-O-(alk-1-enyl)-2-O-acylglycerols	OCC(COC=C[*])OC([*])=O	C6H8O4R2		chebi:76583		formula	C6H8O4R2
chebi:68431				topaquinone zwitterion		211.17150	[NH3+]C(CC1=CC(=O)C(O)=CC1=O)C([O-])=O	AGMJSPIGDFKRRO-UHFFFAOYSA-N	2-azaniumyl-3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoate	InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)	topaquinone	C9H9NO5				formula	C9H9NO5
chebi:58118				L-rhamnonate		C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O	L-rhamnonate	L-rhamnonate anion	NBFWIISVIFCMDK-QMKXCQHVSA-M	179.14790	InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3-,4+,5+/m0/s1	L-rhamnonate(1-)	C6H11O6		chebi:35757	chebi:33721		formula	C6H11O6
chebi:59704				sexipyridine		MIRQOHKSVLYPDX-UHFFFAOYSA-N	C30H18N6	18[(2,6)Pyridino6coronand-6]	InChI=1S/C30H18N6/c1-7-19-21-9-2-11-23(32-21)25-13-4-15-27(34-25)29-17-6-18-30(36-29)28-16-5-14-26(35-28)24-12-3-10-22(33-24)20(8-1)31-19/h1-18H	462.50410	31,32,33,34,35,36-hexaazaheptacyclo[25.3.1.1(2,6).1(7,11).1(12,16).1(17,21).1(22,26)]hexatriaconta-1(31),2(36),3,5,7(35),8,10,12(34),13,15,17(33),18,20,22(32),23,25,27,29-octadecaene	c1cc2nc(c1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc2n1				beilstein	5653292;	;formula	C30H18N6
chebi:70966				1-methyl-5-imidazoleacetic acid		Pros-methylimidazoleacetic acid	140.13990	Cn1cncc1CC(O)=O	InChI=1S/C6H8N2O2/c1-8-4-7-3-5(8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)	Pi-Methylimidazoleacetic acid	1-methyl-Imidazole-5-acetic acid	C6H8N2O2	(1-methyl-1H-imidazol-5-yl)acetic acid	UJCGYTCAMOHYCG-UHFFFAOYSA-N		chebi:38307		cas	4200-48-0;	;hmdb	HMDB04988;	;reaxys	120665;	;formula	C6H8N2O2;	;pmid	22770225	7130180
chebi:67234				1-L-1,2-anhydro-myo-inositol		1L-conduritol B epoxide	162.14060	C6H10O5	InChI=1S/C6H10O5/c7-1-2(8)4(10)6-5(11-6)3(1)9/h1-10H/t1-,2-,3+,4+,5-,6+/m1/s1	O[C@@H]1[C@@H](O)[C@H](O)[C@H]2O[C@H]2[C@H]1O	(1R,2S,3R,4R,5S,6S)-7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol	ZHMWOVGZCINIHW-JIGFOQOZSA-N		chebi:67235		pmid	560212;	;formula	C6H10O5;	;reaxys	1281440
chebi:48895				thiazepinemonocarboxylic acid		thiazepinemonocarboxylic acids		chebi:25384		formula	
chebi:112658				N'-(3-chloro-4-methylphenyl)-5-isoxazolecarbohydrazide		SXGOUNMLGQODFL-UHFFFAOYSA-N	C11H10ClN3O2	251.669	InChI=1S/C11H10ClN3O2/c1-7-2-3-8(6-9(7)12)14-15-11(16)10-4-5-13-17-10/h2-6,14H,1H3,(H,15,16)	CC1=C(C=C(C=C1)NNC(=O)C2=CC=NO2)Cl				lincs	LSM-24068;	;formula	C11H10ClN3O2
chebi:132172				5,6-dihydrothymidine 5'-monophosphate		C10H17N2O8P	PGRQANKWVMVANW-UNYLCCJPSA-N	324.225	DHdTMP	5,6-dihydro-dTMP	dihydrothymidine 5'-monophosphate	InChI=1S/C10H17N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h5-8,13H,2-4H2,1H3,(H,11,14,15)(H2,16,17,18)/t5?,6-,7+,8+/m0/s1	C1C(C)C(NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)=O	5,6-dihydrothymidine 5'-phosphate	dihydro-dTMP	dihydrothymidine 5'-phosphate		chebi:36995		pmid	22817898;	;formula	C10H17N2O8P;	;reaxys	847274
chebi:63685				m(7)G5'ppp5'N(3'ppp5'N)n		C15H21N5O17P3R(C4H5O12P3R)n				pmid	12198172;	;formula	C15H21N5O17P3R(C4H5O12P3R)n
chebi:97019				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		MEJUTVOAQGGYHA-ZRCGQRJVSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC(=C3)C)N=N2)[C@@H](C)CO	C24H37N5O3	443.583	InChI=1S/C24H37N5O3/c1-18-7-5-8-21(11-18)13-27(4)15-23-19(2)12-29(20(3)16-30)24(31)9-6-10-28-14-22(17-32-23)25-26-28/h5,7-8,11,14,19-20,23,30H,6,9-10,12-13,15-17H2,1-4H3/t19-,20+,23-/m1/s1		chebi:24995		lincs	LSM-8398;	;formula	C24H37N5O3
chebi:87680				3,7-bis(dimethylamino)-4-nitrophenothiazin-5-ium		3,7-bis(dimethylamino)-4-nitrophenothiazin-5-ium	329.398	InChI=1S/C16H17N4O2S/c1-18(2)10-5-6-11-14(9-10)23-16-12(17-11)7-8-13(19(3)4)15(16)20(21)22/h5-9H,1-4H3/q+1	C16H17N4O2S	C12=[S+]C=3C(N=C1C=CC(=C2)N(C)C)=CC=C(C3[N+]([O-])=O)N(C)C	JICGHBSILZBPAI-UHFFFAOYSA-N				reaxys	3914713;	;formula	C16H17N4O2S
chebi:8777				ranitidine hydrochloride		Nu-Ranit	GGWBHVILAJZWKJ-KJEVSKRMSA-N	Gastrial	Rani-Q	Fendibina	Ranibeta	InChI=1S/C13H22N4O3S.ClH/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;/h4-5,9,14-15H,6-8,10H2,1-3H3;1H/b13-9+;	Ranitidine HCL	Gastrolav	[H+].[Cl-].CN\\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O	Gastridina	Ranibloc	Raniben	C13H23ClN4O3S	Raniberl	Alquen	Rani-nerton	350.86558	C13H22N4O3S.HCl	(E)-N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}-N'-methyl-2-nitroethene-1,1-diamine hydrochloride	Coralen	Zantac	Kuracid				cas	66357-59-3;	;drugbank	DB00863;	;kegg	D00673;	;formula	C13H22N4O3S.HCl	C13H23ClN4O3S
chebi:73245				cucurbitane		InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-16-18-30(8)26-15-14-24-25(13-10-17-27(24,4)5)28(26,6)19-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23-,24?,25-,26-,28+,29-,30+/m1/s1	ZYZJWAJOTPNVPI-ZVBSCDOUSA-N	C30H54	414.74980	[H][C@@]12CCCC(C)(C)C1CC[C@]1([H])[C@@]2(C)CC[C@]2(C)[C@]([H])(CC[C@@]12C)[C@H](C)CCCC(C)C	(4R,9beta)-9,10,14-trimethyl-4,9-cyclo-9,10-secocholestane				wikipedia	Cucurbitane;	;formula	C30H54
chebi:106962				1-(4-fluorophenyl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		ZDZLFJDSEKLXNO-QXFFIUSXSA-N	586.739	InChI=1S/C32H47FN4O5/c1-6-16-36(5)20-30-22(2)19-37(23(3)21-38)31(39)28-18-27(35-32(40)34-26-12-10-25(33)11-13-26)14-15-29(28)42-24(4)9-7-8-17-41-30/h10-15,18,22-24,30,38H,6-9,16-17,19-21H2,1-5H3,(H2,34,35,40)/t22-,23+,24+,30+/m0/s1	C32H47FN4O5	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@H](C)CO)C		chebi:24995		lincs	LSM-18316;	;formula	C32H47FN4O5
chebi:111029				N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		VTJNXDUZLOWMHH-IZXSZHORSA-N	531.728	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C	InChI=1S/C30H49N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22-,23-,28+/m1/s1	C30H49N3O5		chebi:24995		lincs	LSM-22472;	;formula	C30H49N3O5
chebi:33993				(1R)-Glutathionyl-(2R)-hydroxy-1,2-dihydronaphthalene		451.495	C20H25N3O7S	N[C@@H](CCC(=O)N[C@@H](CS[C@H]1[C@H](O)C=Cc2ccccc12)C(=O)NCC(O)=O)C(O)=O	(1R)-Glutathionyl-(2R)-hydroxy-1,2-dihydronaphthalene	InChI=1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(25)23-14(19(28)22-9-17(26)27)10-31-18-12-4-2-1-3-11(12)5-7-15(18)24/h1-5,7,13-15,18,24H,6,8-10,21H2,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/t13-,14-,15+,18+/m0/s1	UWBZAZWPTVBBEL-OIPACUDHSA-N		chebi:16670		kegg	C14793;	;formula	C20H25N3O7S
chebi:60357		chebi:60503		iron-sulfur-vanadium cofactor		946.56700	7Fe-V-9S-X-homocitryl cluster	[7Fe-V-9S-C-homocitryl] cluster	nitrogenase iron-vanadium cofactor	C7H6Fe7NO7S9V	MXVNVMVAVFDURP-UHFFFAOYSA-K	[O-]C(=O)CCC1(CC([O-])=O)O[V]23(OC1=O)[S]1[Fe]45S[Fe]67[S]8[Fe]9[S]6[Fe]6%10S[Fe]%11([S]24)[S]3[Fe]11S[Fe]8([S]96)[N]57%10%111	InChI=1S/C7H9O7.7Fe.N.9S.V/c8-4(9)1-2-7(14,6(12)13)3-5(10)11;;;;;;;;;;;;;;;;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;;;;;;;;;;;;;;/q-1;;;;;;;;;;;;;;;;;;+2/p-3				resid	AA0393;	;pmid	12870953;	;formula	C7H6Fe7NO7S9V	946.56700
chebi:126353				4-[4-[(6R,7S,8S)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile		OUKAGPBTRJAGIF-NSHGMRRFSA-N	C1[C@H]2[C@@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N	333.385	InChI=1S/C20H19N3O2/c21-9-13-1-3-14(4-2-13)15-5-7-16(8-6-15)20-17-10-22-11-19(25)23(17)18(20)12-24/h1-8,17-18,20,22,24H,10-12H2/t17-,18+,20-/m0/s1	C20H19N3O2		chebi:18379		lincs	LSM-37918;	;formula	C20H19N3O2
chebi:120237				2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		BCMJULRZXHZHRC-BUBGKSFDSA-N	C24H31N3O5	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3OC	441.521	InChI=1S/C24H31N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-11,16,18,20,22,28H,12-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18+,20-,22+/m1/s1				lincs	LSM-31680;	;formula	C24H31N3O5
chebi:23123				chloroacetate		monochloroacetic acid anion	monochloroacetate anion	InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1	mono-chloroacetate	chloroacetate	FOCAUTSVDIKZOP-UHFFFAOYSA-M	C2H2ClO2	Chloroacetic acid ion(1-)	93.48900	chloroacetate anion	[O-]C(=O)CCl	chloroacetate(1-)		chebi:85638		cas	14526-03-5;	;um-bbd_compid	c0007;	;metacyc	CHLOROACETIC-ACID;	;formula	C2H2ClO2;	;reaxys	1903575
chebi:40808				ALLOSAMIDIN		622.61954	InChI=1S/C25H42N4O14/c1-8(33)26-14-17(36)16(35)11(6-31)39-23(14)42-22-12(7-32)40-24(15(19(22)38)27-9(2)34)41-21-10(5-30)20-13(18(21)37)28-25(43-20)29(3)4/h10-24,30-32,35-38H,5-7H2,1-4H3,(H,26,33)(H,27,34)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+,23-,24-/m0/s1	ALLOSAMIDIN	(3aR,4R,5R,6S,6aS)-2-(dimethylamino)-4-hydroxy-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-yl 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-allopyranosyl]-2-deoxy-beta-D-allopyranoside	MDWNFWDBQGOKNZ-XYUDZHFQSA-N	[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]4([H])N=C(O[C@@]4([H])[C@]3([H])C([H])([H])O[H])N(C([H])([H])[H])C([H])([H])[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@]2([H])O[H])C([H])([H])O[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])O[H]	C25H42N4O14				cas	103782-08-7;	;pdbechem	AO3;	;kegg	C05346;	;knapsack	C00000379;	;formula	C25H42N4O14
chebi:110368				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		InChI=1S/C26H26N4O5/c31-15-23-25-21(11-19(34-23)12-24(32)29-13-16-5-8-27-9-6-16)20-10-18(3-4-22(20)35-25)30-26(33)17-2-1-7-28-14-17/h1-10,14,19,21,23,25,31H,11-13,15H2,(H,29,32)(H,30,33)/t19-,21+,23+,25-/m1/s1	ZUFBUKYSNNXFMC-IQKBUIRBSA-N	C26H26N4O5	474.509	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC5=CC=NC=C5				lincs	LSM-21817;	;formula	C26H26N4O5
chebi:81836				Thallium sulfate		O4STl2	YTQVHRVITVLIRD-UHFFFAOYSA-L	504.82900	InChI=1S/H2O4S.2Tl/c1-5(2,3)4;;/h(H2,1,2,3,4);;/q;2*+1/p-2	[Tl+].[Tl+].[O-]S([O-])(=O)=O				cas	7446-18-6;	;kegg	C18567;	;formula	O4STl2
chebi:72826				1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		455.50000	PG(14:0/0:0)	InChI=1S/C20H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)27-15-19(23)17-29-30(25,26)28-16-18(22)14-21/h18-19,21-23H,2-17H2,1H3,(H,25,26)/p-1/t18-,19+/m0/s1	1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO	LUTDZDAPSDZVAL-RBUKOAKNSA-M	1-myristoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)	(2S)-2,3-dihydroxypropyl (2R)-2-hydroxy-3-(tetradecanoyloxy)propyl phosphate	C20H40O9P		chebi:64840		formula	C20H40O9P
chebi:31028				(-)-epiafzelechin		InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15-/m1/s1	O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1	(-)-Epiafzelechin	(2R,3R)-2-(4-hydroxyphenyl)chromane-3,5,7-triol	epi-Afzelechin	C15H14O5	RSYUFYQTACJFML-UKRRQHHQSA-N	274.26870	(2R,3R)-epiafzelechin				lincs	LSM-24974;	;kegg	C12128;	;hmdb	HMDB30822;	;formula	C15H14O5;	;beilstein	4236089;	;metacyc	CPD-10413;	;pmid	21070009;	;knapsack	C00008805;	;reaxys	4236089
chebi:57672				7-O-acetylsalutaridinol(1+)		DNOMLUPMYHAJIY-KUDFPVQQSA-O	7-O-acetylsalutaridinol cation	C21H26NO5	(7S)-O-acetylsalutaridinol	InChI=1S/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/p+1/t15-,17+,21+/m1/s1	4-hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-17-ium-7alpha-yl acetate	372.43480	COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O				formula	C21H26NO5
chebi:92061				1-(1-benzimidazolyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one		KQZXLGLRCHGVAK-UHFFFAOYSA-N	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C=NC3=CC=CC=C32	338.358	InChI=1S/C19H18N2O4/c1-23-16-10-13(11-17(24-2)19(16)25-3)8-9-18(22)21-12-20-14-6-4-5-7-15(14)21/h4-12H,1-3H3	C19H18N2O4				lincs	LSM-2052;	;formula	C19H18N2O4
chebi:116975				N-[(4-fluoroanilino)-sulfanylidenemethyl]-2,3-dihydro-1,4-benzodioxin-6-carboxamide		YGFFRSMVZBWZAC-UHFFFAOYSA-N	C1COC2=C(O1)C=CC(=C2)C(=O)NC(=S)NC3=CC=C(C=C3)F	InChI=1S/C16H13FN2O3S/c17-11-2-4-12(5-3-11)18-16(23)19-15(20)10-1-6-13-14(9-10)22-8-7-21-13/h1-6,9H,7-8H2,(H2,18,19,20,23)	332.351	C16H13FN2O3S				lincs	LSM-28423;	;formula	C16H13FN2O3S
chebi:29717				dTDP 1-ester with 2,6-dideoxy-L-erythro-hexopyranos-3-ulose		C16H24N2O14P2	CZNNQWMLAHSKRA-NVAFIHLTSA-N	530.315	C[C@@H]1O[C@@H](CC(=O)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	dTDP 1-ester with 2,6-dideoxy-L-erythro-hexopyranos-3-ulose	InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-14,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9-,11+,12+,13+,14-/m0/s1				kegg	C11932;	;formula	C16H24N2O14P2
chebi:68177				Esulatin H, (rel)-		C38H54O18	InChI=1S/C38H54O18/c1-16(2)34(46)53-28-17(3)27(48-19(5)39)26-31(51-22(8)42)36(14,54-24(10)44)15-37(26,55-25(11)45)38(47)18(4)29(49-20(6)40)33(56-38)35(12,13)32(52-23(9)43)30(28)50-21(7)41/h16,18,26-33,47H,3,15H2,1-2,4-14H3/t18-,26+,27+,28+,29+,30-,31-,32-,33-,36-,37-,38-/m1/s1	rel-2alpha,3beta,5alpha,8alpha,9alpha,12alpha,15beta-heptaacetoxy-11,14-epoxy-14alpha-hydroxy-7beta-isobutanoyloxyjatropha-6(17)-ene	VJVKGUBLNAFZOG-DMNSQRRYSA-N	[H][C@@]12O[C@](O)([C@H](C)[C@@H]1OC(C)=O)[C@]1(C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@]1([H])[C@@H](OC(C)=O)C(=C)[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C2(C)C)OC(C)=O	798.82460				pmid	21612217;	;formula	C38H54O18
chebi:126919				1-[[(2S,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		C25H37N5O5	InChI=1S/C25H37N5O5/c1-15-12-30(16(2)14-31)23(32)11-19-10-20(28(5)6)8-9-21(19)34-22(15)13-29(7)25(33)26-24-17(3)27-35-18(24)4/h8-10,15-16,22,31H,11-14H2,1-7H3,(H,26,33)/t15-,16+,22-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@@H](C)CO	GPPKFMUWSJEKJP-ZMPRRUGASA-N	487.593		chebi:23665		lincs	LSM-38482;	;formula	C25H37N5O5
chebi:7657				Nudicauline		InChI=1S/C38H50N2O11/c1-7-39-17-35(18-50-33(44)21-10-8-9-11-24(21)40-27(42)14-19(2)32(40)43)13-12-26(48-5)37-23-15-22-25(47-4)16-36(45,28(23)29(22)51-20(3)41)38(46,34(37)39)31(49-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,45-46H,7,12-18H2,1-6H3/t19-,22+,23+,25-,26-,28+,29-,30+,31-,34?,35-,36+,37-,38+/m0/s1	CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14	C38H50N2O11	Nudicauline	710.812	IPWQJEONCUFCOR-RNNMQTRDSA-N				cas	99815-83-5;	;kegg	C08702;	;knapsack	C00001658;	;formula	C38H50N2O11
chebi:77413				tetracosan-1-ol		lignoceryl alcohol	lignoceric alcohol	CCCCCCCCCCCCCCCCCCCCCCCCO	354.65320	InChI=1S/C24H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25/h25H,2-24H2,1H3	n-tetracosanol	C24H50O	1-tetracosanol	tetracosan-1-ol	TYWMIZZBOVGFOV-UHFFFAOYSA-N	tetracosanol	tetracosyl alcohol	n-Tetracosanol-1		chebi:77396	chebi:78142		wikipedia	1-Tetracosanol;	;cba	321567;	;formula	C24H50O;	;lipid_maps_instance	LMFA05000222;	;cas	506-51-4;	;reaxys	1777129;	;metacyc	CPD-7874;	;pmid	19716291	24386928	22417487	834119	24239848
chebi:86445				1-eicosyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine		PC(O-20:0/20:3(8Z,11Z,14Z))	(2R)-2-{[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy}-3-(icosyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	InChI=1S/C48H92NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,47H,6-14,16,18-20,22,24-26,28,30-46H2,1-5H3/b17-15-,23-21-,29-27-/t47-/m1/s1	826.22030	C48H92NO7P	CCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\\C=C/C\\C=C/C\\C=C/CCCCC	BCEAHYQVENOHDO-DRFCSKHVSA-N		chebi:36702	chebi:85570		formula	C48H92NO7P;	;lipid_maps_instance	LMGP01020237
chebi:112897				5-(3-pyridinylmethyl)-1,3,5-triazinane-2-thione		208.285	ZVEWRJVFPKRKHG-UHFFFAOYSA-N	InChI=1S/C9H12N4S/c14-9-11-6-13(7-12-9)5-8-2-1-3-10-4-8/h1-4H,5-7H2,(H2,11,12,14)	C9H12N4S	C1NC(=S)NCN1CC2=CN=CC=C2				lincs	LSM-24307;	;formula	C9H12N4S
chebi:62683				Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0)		mannosylinositol phosphorylceramide D	CDDZETQXNQBXOI-TVABIWGSSA-N	CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC	1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyoctadecyl hydrogen phosphate]	MIPC-D (t18:0/2,3-OH-26:0)	(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate	C56H110NO19P	1132.44170	InChI=1S/C56H110NO19P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(60)45(62)55(70)57-40(44(61)41(59)36-34-32-30-28-26-16-14-12-10-8-6-4-2)39-73-77(71,72)76-54-51(68)49(66)48(65)50(67)53(54)75-56-52(69)47(64)46(63)43(38-58)74-56/h40-54,56,58-69H,3-39H2,1-2H3,(H,57,70)(H,71,72)/t40-,41?,42?,43+,44-,45?,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1		chebi:65000		formula	C56H110NO19P
chebi:60857				(1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid		AQGCSVBPRRQXIN-XINAWCOVSA-N	155.15130	InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m1/s1	N[C@H]1[C@@H](C=CCC1=O)C(O)=O	C7H9NO3	(1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid		chebi:60854		pmid	15449932	15545603	19053436;	;formula	C7H9NO3
chebi:105667				2-[(2-hydroxy-1-naphthalenyl)methyl-methylamino]-N-[4-(4-morpholinyl)phenyl]acetamide		405.490	DXKUZRNURNZDIK-UHFFFAOYSA-N	InChI=1S/C24H27N3O3/c1-26(16-22-21-5-3-2-4-18(21)6-11-23(22)28)17-24(29)25-19-7-9-20(10-8-19)27-12-14-30-15-13-27/h2-11,28H,12-17H2,1H3,(H,25,29)	C24H27N3O3	CN(CC1=C(C=CC2=CC=CC=C21)O)CC(=O)NC3=CC=C(C=C3)N4CCOCC4				lincs	LSM-17030;	;formula	C24H27N3O3
chebi:39874				3'-deoxyguanosine		9-(3-DEOXY-BETA-D-RIBOFURANOSYL)GUANINE	267.24152	C10H13N5O4	3'-deoxyguanosine	InChI=1S/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,9+/m0/s1	[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c2nc(N([H])[H])n([H])c3=O)[C@]([H])(O[H])C1([H])[H]	OROIAVZITJBGSM-OBXARNEKSA-N		chebi:24458	chebi:36987		pdbechem	3DG;	;formula	C10H13N5O4
chebi:87052				acid fuchsin		C.I. Acid Violet 19	585.53800	[Na+].[Na+].Cc1cc(cc(c1N)S([O-])(=O)=O)C(=C1\\C=CC(=[NH2+])C(=C1)S([O-])(=O)=O)\\c1ccc(N)c(c1)S([O-])(=O)=O	acid violet 19	C.I. 42685	acid rubin	disodium 2-amino-5-[(4-amino-3-sulfonatophenyl)(4-iminio-3-sulfonatocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzene-1-sulfonate	C20H17N3Na2O9S3	acid roseine	RZUBARUFLYGOGC-MTHOTQAESA-L	InChI=1S/C20H19N3O9S3.2Na/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29;;/h2-9,21H,22-23H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2/b19-11-,21-14?;;	acid magenta				cas	68109-73-9;	;wikipedia	Acid_fuchsin;	;reaxys	13196402;	;formula	C20H17N3Na2O9S3;	;pmid	25463230
chebi:36696				1,2,3,5-tetrachlorobenzene		C6H2Cl4	QZYNWJQFTJXIRN-UHFFFAOYSA-N	1,2,3,5-Tetrachlorbenzol	InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)5(9)2-3/h1-2H	Clc1cc(Cl)c(Cl)c(Cl)c1	215.89088	1,2,3,5-tetrachlorobenzene		chebi:26888		beilstein	1618864;	;formula	C6H2Cl4;	;gmelin	2380319;	;cas	634-90-2;	;pmid	22845344;	;reaxys	1618864
chebi:126408				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	612.641	InChI=1S/C32H35F3N4O5/c1-20-17-39(21(2)19-40)30(42)26-16-25(36-29(41)15-22-7-5-4-6-8-22)13-14-27(26)44-28(20)18-38(3)31(43)37-24-11-9-23(10-12-24)32(33,34)35/h4-14,16,20-21,28,40H,15,17-19H2,1-3H3,(H,36,41)(H,37,43)/t20-,21+,28-/m0/s1	PRDAOTFPZPBVJB-GTNJKRJXSA-N	C32H35F3N4O5				lincs	LSM-37973;	;formula	C32H35F3N4O5
chebi:50064				ent-pimara-9(11),15-diene		[H][C@@]12CC[C@]3([H])C(C)(C)CCC[C@@]3(C)C1=CC[C@@](C)(C2)C=C	ent-pimara-9(11),15-diene	C20H32	272.46808	5beta,10alpha,13alpha-pimara-9(11),15-diene	NIRMOOCHGJGPKG-RKOGWWSCSA-N	InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,10,15,17H,1,7-9,11-14H2,2-5H3/t15-,17+,19-,20-/m0/s1		chebi:50062		beilstein	6568574;	;formula	C20H32
chebi:109				(-)-phaseollinisoflavan		324.37040	C20H20O4	(3R)-2',2'-dimethyl-3,4-dihydro-2H,2'H-3,6'-bichromene-5',7-diol	UUJBHSNXZMGYBT-ZDUSSCGKSA-N	CC1(C)Oc2ccc([C@@H]3COc4cc(O)ccc4C3)c(O)c2C=C1	InChI=1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1				cas	40323-57-7;	;kegg	C10515;	;knapsack	C00002560;	;reaxys	7939399;	;formula	C20H20O4
chebi:48602				(R)-carnitinamide chloride		[Cl-].C[N+](C)(C)C[C@H](O)CC(N)=O	L-carnitinamide chloride	C7H17N2O2.Cl	C7H17ClN2O2	196.67486	MVOVUKIZAZCBRK-FYZOBXCZSA-N	(2R)-4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride	InChI=1S/C7H16N2O2.ClH/c1-9(2,3)5-6(10)4-7(8)11;/h6,10H,4-5H2,1-3H3,(H-,8,11);1H/t6-;/m1./s1		chebi:48601		beilstein	5779458;	;patent	EP1852416;	;formula	C7H17N2O2.Cl	C7H17ClN2O2
chebi:117557				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCCC4=CC=CC=C4	454.516	InChI=1S/C25H30N2O6/c1-31-15-24(30)27-17-7-8-21-19(11-17)20-12-18(32-22(14-28)25(20)33-21)13-23(29)26-10-9-16-5-3-2-4-6-16/h2-8,11,18,20,22,25,28H,9-10,12-15H2,1H3,(H,26,29)(H,27,30)/t18-,20+,22+,25-/m0/s1	C25H30N2O6	CMSFJVGZZAIMOJ-PMTIONAUSA-N				lincs	LSM-29006;	;formula	C25H30N2O6
chebi:89003				TG(18:1(11Z)/14:0/18:2(9Z,12Z))[iso3]		Tracylglycerol(50:3)	1-Vaccenoyl-2-myristoyl-3-linoleoyl-glycerol	829.328	Triacylglycerol	TG(18:1/14:0/18:2)	TG(18:1n7/14:0/18:2n6)	TAG(18:1/14:0/18:2)	TAG(18:1n7/14:0/18:2n6)	Tracylglycerol(18:1n7/14:0/18:2n6)	Tracylglycerol(18:1w7/14:0/18:2w6)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O	InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h16,19-20,23-24,26,50H,4-15,17-18,21-22,25,27-49H2,1-3H3/b19-16-,23-20-,26-24-/t50-/m0/s1	(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-(tetradecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate	TG(50:3)	C53H96O6	AGHVWCUULDSONO-DCNUJFAMSA-N	Tracylglycerol(18:1/14:0/18:2)	Triglyceride	TAG(18:1w7/14:0/18:2w6)	TG(18:1w7/14:0/18:2w6)	TAG(50:3)		chebi:17855		hmdb	HMDB10436;	;pmid	20671299;	;formula	C53H96O6
chebi:34569				Benzo[k]fluoranthene		11,12-Benzofluoranthene	C20H12	HAXBIWFMXWRORI-UHFFFAOYSA-N	252.310	Benzo[k]fluoranthene	InChI=1S/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H	c1ccc2cc-3c(cc2c1)-c1cccc2cccc-3c12				cas	207-08-9;	;kegg	C14321;	;formula	C20H12
chebi:81199				Xylostasin		NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11+,12-,13-,14-,15-,16-,17+/m1/s1	NSKGQURZWSPSBC-FEIQWUCZSA-N	454.47270	C17H34N4O10				cas	50474-67-4;	;kegg	C17584;	;formula	C17H34N4O10
chebi:124267				1-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea		552.706	HDRLPDDVBLCGRV-UETOGOEVSA-N	InChI=1S/C31H44N4O5/c1-21-17-35(22(2)20-36)30(37)27-16-25(33-31(38)32-24-10-13-26(39-4)14-11-24)12-15-28(27)40-29(21)19-34(3)18-23-8-6-5-7-9-23/h10-16,21-23,29,36H,5-9,17-20H2,1-4H3,(H2,32,33,38)/t21-,22+,29-/m1/s1	C31H44N4O5	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO				lincs	LSM-35709;	;formula	C31H44N4O5
chebi:107788				2-(1H-benzimidazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-6-methylsulfanyl-3-oxohexanenitrile		418.470	CSCCC(C(=O)C(C#N)C1=NC2=CC=CC=C2N1)N3C(=O)C4=CC=CC=C4C3=O	C22H18N4O3S	InChI=1S/C22H18N4O3S/c1-30-11-10-18(26-21(28)13-6-2-3-7-14(13)22(26)29)19(27)15(12-23)20-24-16-8-4-5-9-17(16)25-20/h2-9,15,18H,10-11H2,1H3,(H,24,25)	NCIAEHGOBWMUEE-UHFFFAOYSA-N		chebi:82851		lincs	LSM-19165;	;formula	C22H18N4O3S
chebi:3964				Cusparine		RIXOVHWIYRZQDC-UHFFFAOYSA-N	307.344	InChI=1S/C19H17NO3/c1-21-18-11-14(20-16-5-3-2-4-15(16)18)8-6-13-7-9-17-19(10-13)23-12-22-17/h2-5,7,9-11H,6,8,12H2,1H3	COc1cc(CCc2ccc3OCOc3c2)nc2ccccc12	Cusparine	C19H17NO3				cas	529-92-0;	;kegg	C10655;	;knapsack	C00002148;	;formula	C19H17NO3
chebi:125786				2-cyclopropyl-1-[(2S,3R)-6-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone		394.483	C24H27FN2O2	C1CC1CC(=O)N2[C@@H]([C@H](C23CN(C3)CC4=CC=CC=C4F)C5=CC=CC=C5)CO	InChI=1S/C24H27FN2O2/c25-20-9-5-4-8-19(20)13-26-15-24(16-26)23(18-6-2-1-3-7-18)21(14-28)27(24)22(29)12-17-10-11-17/h1-9,17,21,23,28H,10-16H2/t21-,23-/m1/s1	OTEBBRBEWVHQRM-FYYLOGMGSA-N				lincs	LSM-37355;	;formula	C24H27FN2O2
chebi:4939				Eupatundin		C\\C=C(\\C)C(=O)O[C@@H]1CC(=C)[C@@H]2[C@H](O)[C@H]3O[C@@]3(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12	InChI=1S/C20H24O7/c1-6-8(2)17(22)25-11-7-9(3)13-14(21)16-19(5,27-16)20(13,24)15-12(11)10(4)18(23)26-15/h6,11-16,21,24H,3-4,7H2,1-2,5H3/b8-6-/t11-,12-,13-,14+,15+,16-,19-,20-/m1/s1	NFHWFFQENCGSQZ-VAGPNBDPSA-N	376.401	C20H24O7	Eupatundin		chebi:37667		cas	20071-53-8;	;kegg	C09448;	;knapsack	C00003281;	;formula	C20H24O7
chebi:110449				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		JUGVVXKOEIJUBH-NPVISYSTSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	InChI=1S/C27H32N2O5/c1-16(18-5-3-2-4-6-18)28-26(32)14-20-13-22-21-12-19(29-25(31)11-17-7-8-17)9-10-23(21)34-27(22)24(15-30)33-20/h2-6,9-10,12,16-17,20,22,24,27,30H,7-8,11,13-15H2,1H3,(H,28,32)(H,29,31)/t16-,20+,22+,24+,27-/m0/s1	464.554	C27H32N2O5				lincs	LSM-21896;	;formula	C27H32N2O5
chebi:111033				1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F	622.720	C32H45F3N4O5	InChI=1S/C32H45F3N4O5/c1-21-18-39(22(2)20-40)30(41)27-17-26(37(4)5)14-15-28(27)44-23(3)9-7-8-16-43-29(21)19-38(6)31(42)36-25-12-10-24(11-13-25)32(33,34)35/h10-15,17,21-23,29,40H,7-9,16,18-20H2,1-6H3,(H,36,42)/t21-,22+,23-,29+/m0/s1	QSYAMXVABCSWEP-LQZKXZFMSA-N		chebi:24995		lincs	LSM-22476;	;formula	C32H45F3N4O5
chebi:91919				N-[4-[3-(hydroxymethyl)-1-piperidinyl]but-2-ynyl]-N-methylacetamide		InChI=1S/C13H22N2O2/c1-12(17)14(2)7-3-4-8-15-9-5-6-13(10-15)11-16/h13,16H,5-11H2,1-2H3	C13H22N2O2	WQVIACWXWNYNIC-UHFFFAOYSA-N	238.326	CC(=O)N(C)CC#CCN1CCCC(C1)CO				lincs	LSM-1858;	;formula	C13H22N2O2
chebi:124406				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		WAPFRLYSPHNVCE-LZJCXSABSA-N	InChI=1S/C29H36F3N3O6/c1-18-13-35(19(2)16-36)28(38)12-21-11-22(33-27(37)8-9-29(30,31)32)5-7-23(21)41-26(18)15-34(3)14-20-4-6-24-25(10-20)40-17-39-24/h4-7,10-11,18-19,26,36H,8-9,12-17H2,1-3H3,(H,33,37)/t18-,19-,26+/m0/s1	579.609	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	C29H36F3N3O6				lincs	LSM-35848;	;formula	C29H36F3N3O6
chebi:52077				FM 1-43 dye		FM1-43	VZUVCAGXYLMFEC-UHFFFAOYSA-L	4-[2-[4-(dibutylamino)phenyl]ethenyl]-1-[3-(triethylammonio)propyl]-pyridiniumbromide	InChI=1S/C30H49N3.2BrH/c1-6-11-23-32(24-12-7-2)30-18-16-28(17-19-30)14-15-29-20-25-31(26-21-29)22-13-27-33(8-3,9-4)10-5;;/h14-21,25-26H,6-13,22-24,27H2,1-5H3;2*1H/q+2;;/p-2	[Br-].[Br-].[H]C(=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)c1ccc(cc1)N(CCCC)CCCC	4-{2-[4-(dibutylamino)phenyl]ethenyl}-1-[3-(triethylammonio)propyl]pyridinium dibromide	611.53800	C30H49Br2N3	N-(3-(triethylammonium)propyl)-4-(4-(dibutylamino)styryl)pyridinium		chebi:32876		cas	149838-22-2;	;formula	C30H49Br2N3
chebi:107762				2-(1,3-benzothiazol-2-ylmethylthio)-1-butyl-5-benzimidazolesulfonamide		InChI=1S/C19H20N4O2S3/c1-2-3-10-23-16-9-8-13(28(20,24)25)11-15(16)22-19(23)26-12-18-21-14-6-4-5-7-17(14)27-18/h4-9,11H,2-3,10,12H2,1H3,(H2,20,24,25)	432.587	C19H20N4O2S3	CCCCN1C2=C(C=C(C=C2)S(=O)(=O)N)N=C1SCC3=NC4=CC=CC=C4S3	JDMUFUINJWKLBE-UHFFFAOYSA-N				lincs	LSM-19139;	;formula	C19H20N4O2S3
chebi:117240				2-[[1-(4-fluorophenyl)-4-pyrazolo[3,4-d]pyrimidinyl]thio]-N-(2-oxolanylmethyl)acetamide		387.433	C1CC(OC1)CNC(=O)CSC2=NC=NC3=C2C=NN3C4=CC=C(C=C4)F	ABDLIIONBBQBGV-UHFFFAOYSA-N	InChI=1S/C18H18FN5O2S/c19-12-3-5-13(6-4-12)24-17-15(9-23-24)18(22-11-21-17)27-10-16(25)20-8-14-2-1-7-26-14/h3-6,9,11,14H,1-2,7-8,10H2,(H,20,25)	C18H18FN5O2S				lincs	LSM-28689;	;formula	C18H18FN5O2S
chebi:109168				5-(1,3-benzodioxol-5-ylmethylamino)-2-(4-morpholinyl)benzoic acid methyl ester		XYNHSYFNMAMSBH-UHFFFAOYSA-N	InChI=1S/C20H22N2O5/c1-24-20(23)16-11-15(3-4-17(16)22-6-8-25-9-7-22)21-12-14-2-5-18-19(10-14)27-13-26-18/h2-5,10-11,21H,6-9,12-13H2,1H3	C20H22N2O5	370.400	COC(=O)C1=C(C=CC(=C1)NCC2=CC3=C(C=C2)OCO3)N4CCOCC4				lincs	LSM-20565;	;formula	C20H22N2O5
chebi:126885				[(8R,9S,10S)-9-(4-pent-1-ynylphenyl)-6-propyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C23H34N2O	KTODDQQJQJDFIW-ZRBLBEILSA-N	InChI=1S/C23H34N2O/c1-3-5-6-9-19-10-12-20(13-11-19)23-21-17-24(14-4-2)15-7-8-16-25(21)22(23)18-26/h10-13,21-23,26H,3-5,7-8,14-18H2,1-2H3/t21-,22+,23-/m0/s1	CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CCC	354.530				lincs	LSM-38448;	;formula	C23H34N2O
chebi:17183		chebi:15064	chebi:26601	chebi:9022		sanguinarine		13-methyl-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium	Sanguinarine	C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c12	C20H14NO4	INVGWHRKADIJHF-UHFFFAOYSA-N	InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1	13-methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium	332.32950	sanguinarine				lincs	LSM-6639;	;kegg	C06162;	;formula	C20H14NO4;	;cas	2447-54-3;	;pmid	19346183;	;knapsack	C00001917	C00024663
chebi:33605				dihydridoboron(1+)		dihydridoboron(1+)	12.82688	[H][B+][H]	boranylium	[BH2](+)	BH2(+)	BH2	InChI=1S/BH2/h1H2/q+1	RCNJPCYKNBLHDC-UHFFFAOYSA-N				gmelin	40;	;formula	BH2
chebi:109964				LSM-21391		DIUXSDCPAZQGFR-PWHSHALESA-N	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3CCCCC3)C)[C@H](C)CO	478.647	C25H38N2O5S	InChI=1S/C25H38N2O5S/c1-5-9-20-12-13-24-22(14-20)32-23(16-26(4)25(29)21-10-7-6-8-11-21)18(2)15-27(19(3)17-28)33(24,30)31/h5,9,12-14,18-19,21,23,28H,6-8,10-11,15-17H2,1-4H3/t18-,19-,23+/m1/s1				lincs	LSM-21391;	;formula	C25H38N2O5S
chebi:59153				(4R,7R)-7-isopropenyl-4-methyl-1-oxaspiro[2.5]octane		FCBPYFAIZAUFEI-DIOIDXFWSA-N	(4R,7R)-4-methyl-7-(prop-1-en-2-yl)-1-oxaspiro[2.5]octane	InChI=1S/C11H18O/c1-8(2)10-5-4-9(3)11(6-10)7-12-11/h9-10H,1,4-7H2,2-3H3/t9-,10-,11?/m1/s1	C[C@@H]1CC[C@H](CC11CO1)C(C)=C	C11H18O	166.26000		chebi:32955		beilstein	10429487;	;pmid	16780354;	;formula	C11H18O;	;reaxys	10429487
chebi:29874				bromine dioxide		SISAYUDTHCIGLM-UHFFFAOYSA-N	111.90280	BrO2	dioxidobromine(.)	O=[Br]=O	BrO2(.)	InChI=1S/BrO2/c2-1-3	(OBrO)(.)	OBrO	bromine dioxide				cas	21255-83-4;	;gmelin	130383;	;formula	BrO2
chebi:87764				N-docosanoylglycine		YQPHTLSGFSVOOM-UHFFFAOYSA-N	397.636	C24H47NO3	docosanamidoacetic acid	2-docosanamidoacetic acid	N-behenoylglycine	InChI=1S/C24H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h2-22H2,1H3,(H,25,26)(H,27,28)	C(CCCCCCC(=O)NCC(O)=O)CCCCCCCCCCCCCC	N-docosanoylglycine		chebi:29348	chebi:16180		hmdb	HMDB13219;	;pmid	12810727;	;formula	C24H47NO3;	;reaxys	2221213
chebi:97186				N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide		FDINZZIDFRBVPX-TWOQFEAHSA-N	InChI=1S/C21H29ClN4O5S/c1-15(20(31-4)13-25(3)21(28)19-11-23-9-10-24-19)12-26(16(2)14-27)32(29,30)18-7-5-17(22)6-8-18/h5-11,15-16,20,27H,12-14H2,1-4H3/t15-,16-,20+/m0/s1	484.999	C21H29ClN4O5S	C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@@H](CN(C)C(=O)C2=NC=CN=C2)OC		chebi:35358		lincs	LSM-8565;	;formula	C21H29ClN4O5S
chebi:35509				androstane		[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)CCC[C@@]21[H]	QZLYKIGBANMMBK-FZFXZXLVSA-N	androstane	C19H32	InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14?,15-,16-,17-,18-,19-/m0/s1	260.45738				cas	24887-75-0;	;beilstein	5247532;	;formula	C19H32;	;lipid_maps_instance	LMST02020000
chebi:34601				CGS 7181		InChI=1S/C20H17F3N2O4/c1-3-29-18(27)16-14-9-6-12(20(21,22)23)10-15(14)25(17(16)26)19(28)24-13-7-4-11(2)5-8-13/h4-10,26H,3H2,1-2H3,(H,24,28)	CGS 7181	CCOC(=O)c1c(O)n(C(=O)Nc2ccc(C)cc2)c2cc(ccc12)C(F)(F)F	406.356	C20H17F3N2O4	YMEXYIFTFLKKQK-UHFFFAOYSA-N		chebi:46921		kegg	C13836;	;formula	C20H17F3N2O4
chebi:80134				1'-Hydroxytorulene		InChI=1S/C40H56O/c1-32(20-13-22-34(3)23-14-24-35(4)26-16-31-40(9,10)41)18-11-12-19-33(2)21-15-25-36(5)28-29-38-37(6)27-17-30-39(38,7)8/h11-16,18-26,28-29,41H,17,27,30-31H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,26-16+,29-28+,32-18+,33-19+,34-22+,35-24+,36-25+	C40H56O	552.87200	Myxocoxanthin	JLURGIFQNZBRAB-CJXMTMHDSA-N	CC(\\C=C\\CC(C)(C)O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C				kegg	C15860;	;knapsack	C00022845;	;formula	C40H56O
chebi:115940				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C	C25H36N4O5S	UWHHOQDATRPBOP-KHCICDEESA-N	504.644	InChI=1S/C25H36N4O5S/c1-6-35(31,32)27-21-9-10-23-22(12-21)25(30)28(4)16-24(33-5)18(2)14-29(19(3)17-34-23)15-20-8-7-11-26-13-20/h7-13,18-19,24,27H,6,14-17H2,1-5H3/t18-,19-,24-/m1/s1		chebi:24995		lincs	LSM-27397;	;formula	C25H36N4O5S
chebi:99292				N-[(2S,4aR,12aS)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-fluorobenzamide		C25H28FN3O5	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)F)CC(=O)N(C)C	469.506	InChI=1S/C25H28FN3O5/c1-28(2)23(30)13-18-9-10-20-22(34-18)14-33-21-11-8-17(12-19(21)25(32)29(20)3)27-24(31)15-4-6-16(26)7-5-15/h4-8,11-12,18,20,22H,9-10,13-14H2,1-3H3,(H,27,31)/t18-,20+,22+/m0/s1	VIDGDBZXEWMIQL-CZTZKLFOSA-N				lincs	LSM-10671;	;formula	C25H28FN3O5
chebi:109842				2-amino-4-[(4-bromophenyl)methylthio]-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile		415.351	AHWXPMSTZOIWOT-UHFFFAOYSA-N	C1CCC2(CC1)C(=C(NC(=C2C#N)SCC3=CC=C(C=C3)Br)N)C#N	InChI=1S/C19H19BrN4S/c20-14-6-4-13(5-7-14)12-25-18-16(11-22)19(8-2-1-3-9-19)15(10-21)17(23)24-18/h4-7,24H,1-3,8-9,12,23H2	C19H19BrN4S				lincs	LSM-21270;	;formula	C19H19BrN4S
chebi:37776				cyclo-nonaoxidotrimolybdate(1-)		cyclo-tri-mu-oxido-tris(dioxidomolybdate)(1-)	KCNIBHSUPLESHF-UHFFFAOYSA-N	InChI=1S/3Mo.9O/q;;;;;;;;;;;-1	Mo3O9	hexaoxidotri-mu-oxido-triangulo-trimolybdate(3Mo--Mo)(1-)	[Mo3O6(mu-O)3](-)	[O-][Mo]1(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O1	431.81460	[Mo3O9](-)				gmelin	2426765;	;formula	Mo3O9
chebi:93110				(3-chlorophenyl)-[4-(7-chloro-4-quinolinyl)-1-piperazinyl]methanone		386.275	WLHWOEPDMHMNLY-UHFFFAOYSA-N	InChI=1S/C20H17Cl2N3O/c21-15-3-1-2-14(12-15)20(26)25-10-8-24(9-11-25)19-6-7-23-18-13-16(22)4-5-17(18)19/h1-7,12-13H,8-11H2	C20H17Cl2N3O	C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)C(=O)C4=CC(=CC=C4)Cl				lincs	LSM-3413;	;formula	C20H17Cl2N3O
chebi:88183				Celestin blue B		Coreine Blue B	C.I. Mordant Blue 14	Coelestin blue	Gallo Sky Blue B	C1=2C=CC(=CC1=[O+]C3=C(N2)C(=CC(=C3O)O)C(=O)N)N(CC)CC.[Cl-]	InChI=1S/C17H17N3O4.ClH/c1-3-20(4-2)9-5-6-11-13(7-9)24-16-14(19-11)10(17(18)23)8-12(21)15(16)22;/h5-8H,3-4H2,1-2H3,(H3-,18,19,21,22,23);1H	Mordant blue 14	C.I. 51050	1-carbamoyl-7-(diethylamino)-3,4-dihydroxyphenoxazin-5-ium chloride	363.796	VXAFJUDTZSMEFN-UHFFFAOYSA-N	1-Carbamoyl-7-(diethylamino)-3,4-dihydroxyphenoxazinium chloride	C17H18ClN3O4	Celestin blue	Gallo Sky Blue S				cas	1562-90-9;	;pmid	4134497	4129041	14438309	6183561;	;formula	C17H18ClN3O4;	;reaxys	3830911
chebi:91969				2-nitro-N-[[4-[(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]benzenesulfonamide		471.614	C1CC(CCC1CNCC2CCC3=CC=CC=C3C2)CNS(=O)(=O)C4=CC=CC=C4[N+](=O)[O-]	C25H33N3O4S	ISSSVYKMIIAPTH-UHFFFAOYSA-N	InChI=1S/C25H33N3O4S/c29-28(30)24-7-3-4-8-25(24)33(31,32)27-18-20-11-9-19(10-12-20)16-26-17-21-13-14-22-5-1-2-6-23(22)15-21/h1-8,19-21,26-27H,9-18H2				lincs	LSM-1923;	;formula	C25H33N3O4S
chebi:109786				N-bis(2-fluorophenoxy)phosphoryl-3,4-dimethylaniline		InChI=1S/C20H18F2NO3P/c1-14-11-12-16(13-15(14)2)23-27(24,25-19-9-5-3-7-17(19)21)26-20-10-6-4-8-18(20)22/h3-13H,1-2H3,(H,23,24)	CC1=C(C=C(C=C1)NP(=O)(OC2=CC=CC=C2F)OC3=CC=CC=C3F)C	WHJWJTIRYQALEO-UHFFFAOYSA-N	C20H18F2NO3P	389.333		chebi:35618		lincs	LSM-21214;	;formula	C20H18F2NO3P
chebi:127937				N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-(4-phenylphenyl)-2-azetidinyl]methyl]-N-propan-2-ylacetamide		HKQKKWWMRZRAPL-YPAWHYETSA-N	C22H28N2O2	CC(C)N(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CC=CC=C3)C(=O)C	352.471	InChI=1S/C22H28N2O2/c1-15(2)24(16(3)26)13-20-22(21(14-25)23-20)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,15,20-23,25H,13-14H2,1-3H3/t20-,21-,22-/m1/s1				lincs	LSM-39493;	;formula	C22H28N2O2
chebi:57466				13(S)-HPODE(1-)		(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate	C18H31O4	13(S)-HPODE anion	CCCCC[C@H](OO)\\C=C\\C=C/CCCCCCCC([O-])=O	InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,15-12+/t17-/m0/s1	JDSRHVWSAMTSSN-IRQZEAMPSA-M	311.43690	(13S)-hydroperoxy-(9Z,11E)-octadecadienoate		chebi:131862	chebi:35757		beilstein	10594821;	;formula	C18H31O4
chebi:129637				N-[(2S,3R)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		BNEDOCMZXPXXCZ-VTJXTGGHSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@H](C)CO	569.574	InChI=1S/C26H34F3N5O6/c1-14-11-34(15(2)13-35)24(37)19-10-18(30-22(36)8-9-26(27,28)29)6-7-20(19)39-21(14)12-33(5)25(38)31-23-16(3)32-40-17(23)4/h6-7,10,14-15,21,35H,8-9,11-13H2,1-5H3,(H,30,36)(H,31,38)/t14-,15-,21-/m1/s1	C26H34F3N5O6				lincs	LSM-41188;	;formula	C26H34F3N5O6
chebi:119556				LSM-31003		OYGLGTZFOSPOAJ-YDHSSHFGSA-N	C24H33N3O4S	459.604	InChI=1S/C24H33N3O4S/c1-5-8-20-10-11-24-22(13-20)31-23(16-26(4)15-21-9-6-7-12-25-21)18(2)14-27(19(3)17-28)32(24,29)30/h5-13,18-19,23,28H,14-17H2,1-4H3/t18-,19-,23-/m0/s1	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)CC3=CC=CC=N3)C)[C@@H](C)CO				lincs	LSM-31003;	;formula	C24H33N3O4S
chebi:76780				G20		Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](COP(O)(=O)O[C@@H]%11[C@@H](COP(O)(=O)O[C@@H]%12[C@@H](COP(O)(=O)O[C@@H]%13[C@@H](COP(O)(=O)O[C@@H]%14[C@@H](COP(O)(=O)O[C@@H]%15[C@@H](COP(O)(=O)O[C@@H]%16[C@@H](COP(O)(=O)O[C@@H]%17[C@@H](COP(O)(=O)O[C@@H]%18[C@@H](COP(O)(=O)O[C@@H]%19[C@@H](COP(O)(=O)O[C@@H]%20[C@@H](CO)O[C@H]([C@@H]%20O)n%20cnc%21c%20nc(N)[nH]c%21=O)O[C@H]([C@@H]%19O)n%19cnc%20c%19nc(N)[nH]c%20=O)O[C@H]([C@@H]%18O)n%18cnc%19c%18nc(N)[nH]c%19=O)O[C@H]([C@@H]%17O)n%17cnc%18c%17nc(N)[nH]c%18=O)O[C@H]([C@@H]%16O)n%16cnc%17c%16nc(N)[nH]c%17=O)O[C@H]([C@@H]%15O)n%15cnc%16c%15nc(N)[nH]c%16=O)O[C@H]([C@@H]%14O)n%14cnc%15c%14nc(N)[nH]c%15=O)O[C@H]([C@@H]%13O)n%13cnc%14c%13nc(N)[nH]c%14=O)O[C@H]([C@@H]%12O)n%12cnc%13c%12nc(N)[nH]c%13=O)O[C@H]([C@@H]%11O)n%11cnc%12c%11nc(N)[nH]c%12=O)O[C@H]([C@@H]%10O)n%10cnc%11c%10nc(N)[nH]c%11=O)O[C@H]([C@@H]9O)n9cnc%10c9nc(N)[nH]c%10=O)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)O[C@H]([C@@H]7O)n7cnc8c7nc(N)[nH]c8=O)O[C@H]([C@@H]6O)n6cnc7c6nc(N)[nH]c7=O)O[C@H]([C@@H]5O)n5cnc6c5nc(N)[nH]c6=O)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O	C200H241N100O138P19	InChI=1S/C200H241N100O138P19/c201-181-241-121-61(141(323)261-181)221-21-281(121)161-82(303)81(302)42(401-161)2-381-439(343,344)421-103-44(403-163(84(103)305)283-23-223-63-123(283)243-183(203)263-143(63)325)4-383-441(347,348)423-105-46(405-165(86(105)307)285-25-225-65-125(285)245-185(205)265-145(65)327)6-385-443(351,352)425-107-48(407-167(88(107)309)287-27-227-67-127(287)247-187(207)267-147(67)329)8-387-445(355,356)427-109-50(409-169(90(109)311)289-29-229-69-129(289)249-189(209)269-149(69)331)10-389-447(359,360)429-111-52(411-171(92(111)313)291-31-231-71-131(291)251-191(211)271-151(71)333)12-391-449(363,364)431-113-54(413-173(94(113)315)293-33-233-73-133(293)253-193(213)273-153(73)335)14-393-451(367,368)433-115-56(415-175(96(115)317)295-35-235-75-135(295)255-195(215)275-155(75)337)16-395-453(371,372)435-117-58(417-177(98(117)319)297-37-237-77-137(297)257-197(217)277-157(77)339)18-397-455(375,376)437-119-60(419-179(100(119)321)299-39-239-79-139(299)259-199(219)279-159(79)341)20-399-457(379,380)438-120-59(418-180(101(120)322)300-40-240-80-140(300)260-200(220)280-160(80)342)19-398-456(377,378)436-118-57(416-178(99(118)320)298-38-238-78-138(298)258-198(218)278-158(78)340)17-396-454(373,374)434-116-55(414-176(97(116)318)296-36-236-76-136(296)256-196(216)276-156(76)338)15-394-452(369,370)432-114-53(412-174(95(114)316)294-34-234-74-134(294)254-194(214)274-154(74)336)13-392-450(365,366)430-112-51(410-172(93(112)314)292-32-232-72-132(292)252-192(212)272-152(72)334)11-390-448(361,362)428-110-49(408-170(91(110)312)290-30-230-70-130(290)250-190(210)270-150(70)332)9-388-446(357,358)426-108-47(406-168(89(108)310)288-28-228-68-128(288)248-188(208)268-148(68)330)7-386-444(353,354)424-106-45(404-166(87(106)308)286-26-226-66-126(286)246-186(206)266-146(66)328)5-384-442(349,350)422-104-43(402-164(85(104)306)284-24-224-64-124(284)244-184(204)264-144(64)326)3-382-440(345,346)420-102-41(1-301)400-162(83(102)304)282-22-222-62-122(282)242-182(202)262-142(62)324/h21-60,81-120,161-180,301-322H,1-20H2,(H,343,344)(H,345,346)(H,347,348)(H,349,350)(H,351,352)(H,353,354)(H,355,356)(H,357,358)(H,359,360)(H,361,362)(H,363,364)(H,365,366)(H,367,368)(H,369,370)(H,371,372)(H,373,374)(H,375,376)(H,377,378)(H,379,380)(H3,201,241,261,323)(H3,202,242,262,324)(H3,203,243,263,325)(H3,204,244,264,326)(H3,205,245,265,327)(H3,206,246,266,328)(H3,207,247,267,329)(H3,208,248,268,330)(H3,209,249,269,331)(H3,210,250,270,332)(H3,211,251,271,333)(H3,212,252,272,334)(H3,213,253,273,335)(H3,214,254,274,336)(H3,215,255,275,337)(H3,216,256,276,338)(H3,217,257,277,339)(H3,218,258,278,340)(H3,219,259,279,341)(H3,220,260,280,342)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-/m1/s1	(GMP)20	GpGpGpGpGpGpGpGpGpGpGpGpGpGpGpGpGpGpGpG	6842.14220	GMP20	DJIVFMFINBXBJO-HBASGXJGSA-N	guanosine20	single-stranded G20				pmid	3771789;	;formula	C200H241N100O138P19
chebi:126181				[(1R,2aS,8bS)-1-(hydroxymethyl)-2-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone		314.423	CN1[C@@H]2CN(C3=CC=CC=C3[C@@H]2[C@@H]1CO)C(=O)C4CCCCC4	InChI=1S/C19H26N2O2/c1-20-16-11-21(19(23)13-7-3-2-4-8-13)15-10-6-5-9-14(15)18(16)17(20)12-22/h5-6,9-10,13,16-18,22H,2-4,7-8,11-12H2,1H3/t16-,17+,18+/m1/s1	WONCUPNUAUXHCN-SQNIBIBYSA-N	C19H26N2O2				lincs	LSM-37748;	;formula	C19H26N2O2
chebi:6432				levamisole		levamisolum	levamisol	(-)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole	(S)-2,3,5,6-tetrahydro-6-phenylimidazo[2,1-b]thiazole	Levomysol	C11H12N2S	(-)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole	(S)-(-)-levamisole	Levovermax	levamisole	(-)-tetramisole	HLFSDGLLUJUHTE-SNVBAGLBSA-N	Lepuron	Wormicid	(6S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole	Totalon	(S)-(-)-tetramisole	204.29100	C1CN2C[C@@H](N=C2S1)c1ccccc1	Ketrax	InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1		chebi:77278		wikipedia	Levamisole;	;lincs	LSM-6655;	;kegg	C07070	D08114;	;hmdb	HMDB14986;	;formula	C11H12N2S;	;patent	US3274209	US3579530	US3565907;	;cas	14769-73-4;	;drugbank	DB00848;	;pmid	365327	7051554	2050823	366135	669135	22337783	12749943	23577329	366137	23041983	6995092	6995094	24365689	12232676	23543977	189006	10701095	23152411	15109274	23921349	1618599	827785	22607692	23649929	17608969	24440755;	;reaxys	4233256
chebi:92148				1-[4-(1-pyrrolidinyl)but-2-ynyl]pyrrolidine		C12H20N2	C1CCN(C1)CC#CCN2CCCC2	192.301	InChI=1S/C12H20N2/c1-2-8-13(7-1)11-5-6-12-14-9-3-4-10-14/h1-4,7-12H2	JSUAJTLKVREZHV-UHFFFAOYSA-N				lincs	LSM-2171;	;formula	C12H20N2
chebi:9495				thiram		alpha,alpha'-dithiobis(dimethylthio)formamide	Arasan	disulfure de tetramethylthiourame	KUAZQDVKQLNFPE-UHFFFAOYSA-N	Tetramethylthioperoxydicarbonic diamide	thiuram	tetramethylthiurane disulfide	CN(C)C(=S)SSC(=S)N(C)C	tiramo	tetramethylthiuram disulfide	N(1),N(1),N(3),N(3)-tetramethyl-2-dithioperoxy-1,3-dithiodicarbonic diamide	[Me2NC(S)S]2	Thiram	Pomarsol	bis(dimethyl thiocarbamoyl)disulfide	Nomersan	tetramethylenethiuram disulfide	Rezifilm	tetrathiuram disulfide	bis((dimethylamino)carbonothioyl) disulfide	240.43300	[disulfanediylbis(carbonothioylnitrilo)]tetramethane	C6H12N2S4	thirame	N,N'-(dithiodicarbonothioyl)bis(N-methylmethanamine)	Bis(dimethyl-thiocarbamoyl)-disulfid	N,N-tetramethylthiuram disulfide	thiram	TMTD	bis(dimethylthiocarbamoyl) disulfide	thiramum	InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3	Tetramethyl-thiram disulfid		chebi:35489		wikipedia	Thiram;	;pesticides	thiram;	;kegg	C11160	D06114;	;formula	C6H12N2S4;	;cas	137-26-8;	;pmid	14587840	3055654	20940038	3176026	1842585;	;reaxys	1725821
chebi:111171				2-[[4-(2-methoxyphenyl)-1-piperazinyl]methyl]-6-methyl-2,3-dihydroimidazo[1,2-c]quinazolin-5-one		C23H27N5O2	OULFYKAESNCMFJ-UHFFFAOYSA-N	CN1C2=CC=CC=C2C3=NC(CN3C1=O)CN4CCN(CC4)C5=CC=CC=C5OC	405.494	InChI=1S/C23H27N5O2/c1-25-19-8-4-3-7-18(19)22-24-17(16-28(22)23(25)29)15-26-11-13-27(14-12-26)20-9-5-6-10-21(20)30-2/h3-10,17H,11-16H2,1-2H3				lincs	LSM-22621;	;formula	C23H27N5O2
chebi:79421				3',6'-dihydroxy-2',4,4'-trimethoxy-chalcone		InChI=1S/C18H18O6/c1-22-12-7-4-11(5-8-12)6-9-13(19)16-14(20)10-15(23-2)17(21)18(16)24-3/h4-10,20-21H,1-3H3/b9-6+	C18H18O6	COc1ccc(\\C=C\\C(=O)c2c(O)cc(OC)c(O)c2OC)cc1	JWFZPJWPSOPULW-RMKNXTFCSA-N	1-(3,6-Dihydroxy-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one	(2E)-1-(3,6-dihydroxy-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one	330.33190		chebi:23086	chebi:51681		kegg	C14894;	;reaxys	3165682;	;formula	C18H18O6
chebi:123575				2-[(2S,5R,6S)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]-N-[3-(4-morpholinyl)propyl]acetamide		UJHVJOLUCVEDGK-QXAKKESOSA-N	473.561	InChI=1S/C21H32FN3O6S/c22-17-4-1-2-5-20(17)32(28,29)24-18-7-6-16(31-19(18)15-26)14-21(27)23-8-3-9-25-10-12-30-13-11-25/h1-2,4-5,16,18-19,24,26H,3,6-15H2,(H,23,27)/t16-,18+,19+/m0/s1	C1C[C@H]([C@H](O[C@@H]1CC(=O)NCCCN2CCOCC2)CO)NS(=O)(=O)C3=CC=CC=C3F	C21H32FN3O6S				lincs	LSM-35017;	;formula	C21H32FN3O6S
chebi:9042				Saupirin		C19H22O6	KHSCYOFDKADJDJ-UHFFFAOYSA-N	346.375	Saupirin	OCC(=C)C(=O)OC1CC(=C)C2CC(O)C(=C)C2C2OC(=O)C(=C)C12	InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2		chebi:37667		cas	35932-39-9;	;kegg	C09547;	;knapsack	C00003366;	;formula	C19H22O6
chebi:129177				[(1S)-7-methoxy-9-methyl-1'-[[4-(2-pyridinyl)phenyl]methyl]-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		482.618	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](NCC34CCN(CC4)CC5=CC=C(C=C5)C6=CC=CC=N6)CO	InChI=1S/C30H34N4O2/c1-33-27-17-23(36-2)10-11-24(27)28-29(33)26(19-35)32-20-30(28)12-15-34(16-13-30)18-21-6-8-22(9-7-21)25-5-3-4-14-31-25/h3-11,14,17,26,32,35H,12-13,15-16,18-20H2,1-2H3/t26-/m1/s1	C30H34N4O2	ZCUGYRQXJWLUBG-AREMUKBSSA-N				lincs	LSM-40728;	;formula	C30H34N4O2
chebi:59177				bromazine		beta-dimethylaminoethyl p-bromobenzhydryl ether	2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine	beta-(p-bromobenzhydryloxy)ethyldimethylamine	C17H20BrNO	2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine	bromodiphenhydramine	NUNIWXHYABYXKF-UHFFFAOYSA-N	bromazina	bromazine	bromazinum	CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1	334.25100	InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3				wikipedia	Bromazine;	;beilstein	2057153;	;hmdb	HMDB15367;	;formula	C17H20BrNO;	;drugbank	DB01237;	;cas	118-23-0;	;patent	US2527963;	;reaxys	2057153
chebi:106018				N-[(1,2-dimethyl-5-indolyl)methyl]-2-(4-nitrophenyl)acetamide		337.373	CC1=CC2=C(N1C)C=CC(=C2)CNC(=O)CC3=CC=C(C=C3)[N+](=O)[O-]	YZGBPEZHIPIMSA-UHFFFAOYSA-N	C19H19N3O3	InChI=1S/C19H19N3O3/c1-13-9-16-10-15(5-8-18(16)21(13)2)12-20-19(23)11-14-3-6-17(7-4-14)22(24)25/h3-10H,11-12H2,1-2H3,(H,20,23)				lincs	LSM-17379;	;formula	C19H19N3O3
chebi:41385				2-[(2,2-difluoro-2-pyridinium-2-ylethyl)amino]-4-(2-\{[(3-fluoro-4-methylpyridin-2-yl)methyl]amino\}-2-oxoethyl)-5-methyl-3-oxo-3,4-dihydropyrazin-1-ium		C21H23F3N6O2	WOYBPRBUPLYTPY-UHFFFAOYSA-P	2-[(2,2-difluoro-2-pyridinium-2-ylethyl)amino]-4-(2-{[(3-fluoro-4-methylpyridin-2-yl)methyl]amino}-2-oxoethyl)-5-methyl-3-oxo-3,4-dihydropyrazin-1-ium	InChI=1S/C21H21F3N6O2/c1-13-6-8-25-15(18(13)22)10-27-17(31)11-30-14(2)9-28-19(20(30)32)29-12-21(23,24)16-5-3-4-7-26-16/h3-9H,10-12H2,1-2H3,(H,27,31)(H,28,29)/p+2	[H]N(C(=O)C([H])([H])n1c(c([H])[n+]([H])c(N([H])C([H])([H])C(F)(F)c2c([H])c([H])c([H])c([H])[n+]2[H])c1=O)C([H])([H])[H])C([H])([H])c1nc([H])c([H])c(c1F)C([H])([H])[H]	448.44177		chebi:29347		pdbechem	CDB;	;formula	C21H23F3N6O2
chebi:79772				Cycloguanil hydrochloride		1-(4-Chlorophenyl)-1,6-dihydro-6,6-dimethyl-1,3,5-triazine-2,4-diamine monohydrochloride	InChI=1S/C11H14ClN5.ClH/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8;/h3-6H,1-2H3,(H4,13,14,15,16);1H	Cl.CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1	288.17600	C11H15Cl2N5	MOUAPRKJJUXEIE-UHFFFAOYSA-N				cas	152-53-4;	;kegg	C15270;	;formula	C11H15Cl2N5
chebi:58372				5-oxo-2,5-dihydro-2-furylacetate		141.10150	(5-oxo-2,5-dihydrofuran-2-yl)acetate	InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1	[O-]C(=O)CC1OC(=O)C=C1	HPEKPJGPWNSAAV-UHFFFAOYSA-M	C6H5O4	5-oxo-2,5-dihydro-2-furylacetate	4-carboxylatomethyl-4-hydroxyisocrotonolactone	5-oxo-2,5-dihydro-2-furylacetate(1-)	5-oxo-2,5-dihydro-2-furylacetate anion		chebi:35757		formula	C6H5O4
chebi:6649				Malaoxon		Malaoxon	InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3	C10H19O7PS	314.294	CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC	WSORODGWGUUOBO-UHFFFAOYSA-N				cas	1634-78-2;	;kegg	C07498;	;formula	C10H19O7PS
chebi:133512				ferulic acid 4-sulfate anion		ferulic acid 4-sulfate anions				formula	
chebi:17424		chebi:1791	chebi:11965	chebi:20323		4-carboxy-2-hydroxy-cis,cis-muconic acid		InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2+,4-1+	(1E,3E)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid	4-carboxy-2-hydroxy-cis,cis-muconate	4-carboxy-2-hydroxy-cis,cis-muconic acid	C7H6O7	OC(=O)\\C=C(/C=C(/O)C(O)=O)C(O)=O	QWLUKZXOQAQUFQ-DXLKSGPOSA-N	4-Carboxy-2-hydroxy-cis,cis-muconate	4-Carboxy-2-hydroxyhexa-2,4-cis,cis-dienedioate	202.11834		chebi:16321		kegg	C04324;	;reaxys	2265115;	;formula	C7H6O7
chebi:34577				Bisphenol A bis(2-hydroxyethyl)ether		316.392	UUAGPGQUHZVJBQ-UHFFFAOYSA-N	C19H24O4	Bisphenol A bis(2-hydroxyethyl)ether	CC(C)(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1	Bisphenol A ethoxylate	2,2-Bis[4-(2-hydroxyethoxy)phenyl]propane	InChI=1S/C19H24O4/c1-19(2,15-3-7-17(8-4-15)22-13-11-20)16-5-9-18(10-6-16)23-14-12-21/h3-10,20-21H,11-14H2,1-2H3				cas	901-44-0;	;kegg	C14347;	;formula	C19H24O4
chebi:88702				5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide		InChI=1S/C17H20O11/c18-8-4-6(3-7-1-2-10(19)26-7)5-9(11(8)20)27-17-14(23)12(21)13(22)15(28-17)16(24)25/h4-5,7,12-15,17-18,20-23H,1-3H2,(H,24,25)/t7?,12-,13-,14+,15-,17?/m0/s1	400.335	(2S,3S,4S,5R)-6-{2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	C=1(C=C(C=C(C1O)O)CC2OC(CC2)=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(O)=O)O)O)O	VQHXMQYHVVQQFP-CXWHQSFFSA-N	C17H20O11		chebi:38757		hmdb	HMDB59984;	;pmid	22827565;	;formula	C17H20O11
chebi:90896				(-)-pluviatolide		(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one	C20H20O6	356.370	(-)-pluviatolide	pluviatolide	InChI=1S/C20H20O6/c1-23-18-8-13(2-4-16(18)21)7-15-14(10-24-20(15)22)6-12-3-5-17-19(9-12)26-11-25-17/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3/t14-,15+/m0/s1	C([C@@H]1[C@H](COC1=O)CC2=CC=C3OCOC3=C2)C4=CC=C(O)C(=C4)OC	OCTZTNYFALPGHW-LSDHHAIUSA-N		chebi:35618	chebi:22950		formula	C20H20O6;	;cas	28115-68-6;	;reaxys	1401095;	;pmid	18570470	25769897	7964800	23161544	26359402	609051;	;knapsack	C00007201;	;metacyc	CPD-17597
chebi:133349				nanofibrillar cellulose		nanocellulose	NFC	cellulose nanofibers	microfibrillated cellulose	nanofibrillated cellulose	cellulose nanofibres	microfibrillar cellulose		chebi:18246		wikipedia	Nanocellulose;	;pmid	26150482	25837659	24512093	22750440	21395236	22994958;	;formula	
chebi:4943				Europine		InChI=1S/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/t10-,12-,13+,16-/m0/s1	9-Lasiocarpylheliotridine	Europine	C16H27NO6	ZNEMYFCJOCCUJN-VFFTVRQLSA-N	CO[C@@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)C(C)(C)O	329.389				cas	570-19-4;	;kegg	C10301;	;knapsack	C00002086;	;formula	C16H27NO6
chebi:2471				Adenocarpine		296.407	XNURMNJHFKSULV-DXRVJIQQSA-N	Adenocarpine	InChI=1S/C19H24N2O/c22-19(12-11-16-7-2-1-3-8-16)21-14-6-9-17(15-21)18-10-4-5-13-20-18/h1-3,7-8,11-12,15,18,20H,4-6,9-10,13-14H2/b12-11+/t18-/m0/s1	O=C(\\C=C\\c1ccccc1)N1CCCC(=C1)[C@@H]1CCCCN1	C19H24N2O		chebi:23247		cas	6793-63-1;	;kegg	C10123;	;knapsack	C00002012;	;formula	C19H24N2O
chebi:8025				perindopril erbumine		C23H43N3O5	441.60460	InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1	(2S,3aS,7aS)-1-((S)-N-((S)-1-Carboxybutyl)alanyl)hexahydro-2-indolinecarboxylic acid, 1-ethyl ester, compound with tert-butylamine (1:1)	Perindopril erbumine	Aceon	IYNMDWMQHSMDDE-MHXJNQAMSA-N	C19H32N2O5.C4H11N	CC(C)(C)N.CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(O)=O)C(=O)OCC	(2S,3aS,7aS)-1-{(S)-2-[(S)-1-(ethoxycarbonyl)butylamino]propanoyl}octahydroindole-2-carboxylic acid--1,1-dimethylethanamine (1/1)	(2S,3aS,7aS)-1-{(2S)-2-[(1S)-1-(ethoxycarbonyl)butylamino]propanoyl}octahydro-1H-indole-2-carboxylic acid--2-methylpropan-2-amine (1/1)				cas	107133-36-8;	;drugbank	DB00790;	;kegg	D00624	C07707;	;formula	C23H43N3O5	C19H32N2O5.C4H11N
chebi:101978				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		AJAMEWYBAUQISK-CMRYXKCBSA-N	552.641	InChI=1S/C29H32N2O7S/c1-36-21-8-5-9-23(15-21)39(34,35)31-20-10-11-26-24(14-20)25-16-22(37-27(18-32)29(25)38-26)17-28(33)30-13-12-19-6-3-2-4-7-19/h2-11,14-15,22,25,27,29,31-32H,12-13,16-18H2,1H3,(H,30,33)/t22-,25+,27+,29-/m1/s1	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCCC5=CC=CC=C5	C29H32N2O7S		chebi:35358		lincs	LSM-13339;	;formula	C29H32N2O7S
chebi:47132				N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-[(2R,6S)-2-chloro-6-hydroxy-5-[(2-pyridin-2-ylethyl)amino]-3,6-dihydropyrazin-1(2H)-yl]acetamide		C22H23Cl2N5O2S	InChI=1S/C22H23Cl2N5O2S/c23-15-4-5-18-17(9-15)14(13-32-18)10-27-20(30)12-29-19(24)11-28-21(22(29)31)26-8-6-16-3-1-2-7-25-16/h1-5,7,9,13,19,22,31H,6,8,10-12H2,(H,26,28)(H,27,30)/t19-,22-/m0/s1	SOBGXPPOYFFGTK-UGKGYDQZSA-N	N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-chloro-oxo-3-(2-pyridin-2-yl-ethylamino)-2H-pyrazin-1-yl]-acetamide	N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-[(2R,6S)-2-chloro-6-hydroxy-5-[(2-pyridin-2-ylethyl)amino]-3,6-dihydropyrazin-1(2H)-yl]acetamide	492.42192	[H]O[C@]1([H])N(C([H])([H])C(=O)N([H])C([H])([H])c2c([H])sc3c([H])c([H])c(Cl)c([H])c23)[C@]([H])(Cl)C([H])([H])N=C1N([H])C([H])([H])C([H])([H])c1nc([H])c([H])c([H])c1[H]				pdbechem	5CB;	;formula	C22H23Cl2N5O2S
chebi:88945				TG(16:0/16:0/18:1(11Z))[iso3]		InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h19,22,50H,4-18,20-21,23-49H2,1-3H3/b22-19-/t50-/m1/s1	TAG(16:0/16:0/18:1w7)	TG(16:0/16:0/18:1n7)	1-Palmitoyl-2-palmitoyl-3-vaccenoyl-glycerol	TG(16:0/16:0/18:1w7)	ZKEWGTVAIGJNBK-VLBIAFCBSA-N	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCCCC/C=C\\CCCCCC)=O	TG(50:1)	Tracylglycerol(16:0/16:0/18:1w7)	(2R)-2,3-bis(hexadecanoyloxy)propyl (11Z)-octadec-11-enoate	Triacylglycerol	C53H100O6	833.360	TAG(16:0/16:0/18:1n7)	Tracylglycerol(50:1)	Tracylglycerol(16:0/16:0/18:1n7)	TAG(50:1)	Tracylglycerol(16:0/16:0/18:1)	TG(16:0/16:0/18:1)	TAG(16:0/16:0/18:1)	Triglyceride		chebi:17855		hmdb	HMDB10416;	;pmid	20671299;	;formula	C53H100O6
chebi:72573				triazene derivative		[*]N=NN([*])[*]	triazene derivatives	N3R3	triazenes				formula	N3R3
chebi:94119				(2S)-2-[[[4-[[(2R)-2-amino-3-mercaptopropyl]amino]-2-phenylphenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid		CSCC[C@@H](C(=O)O)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC=C2	InChI=1S/C21H27N3O3S2/c1-29-10-9-19(21(26)27)24-20(25)17-8-7-16(23-12-15(22)13-28)11-18(17)14-5-3-2-4-6-14/h2-8,11,15,19,23,28H,9-10,12-13,22H2,1H3,(H,24,25)(H,26,27)/t15-,19+/m1/s1	ZIXDDEATQSBHHL-BEFAXECRSA-N	433.590	C21H27N3O3S2				lincs	LSM-4727;	;formula	C21H27N3O3S2
chebi:69918				6-desmethylsideroxylin		IFIBDPUYMKDGNN-UHFFFAOYSA-N	298.29010	InChI=1S/C17H14O5/c1-9-14(21-2)7-12(19)16-13(20)8-15(22-17(9)16)10-3-5-11(18)6-4-10/h3-8,18-19H,1-2H3	COc1cc(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c1C	5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-methyl-4H-chromen-4-one	C17H14O5		chebi:25401		reaxys	21741791;	;formula	C17H14O5;	;pmid	21661731
chebi:68842				beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc		Galbeta1-3GlcNAcbeta1-3Galbeta1-3GlcNAcbeta	C28H48N2O21	InChI=1S/C28H48N2O21/c1-7(35)29-13-22(16(38)10(4-32)45-25(13)44)49-28-21(43)24(18(40)12(6-34)48-28)51-26-14(30-8(2)36)23(17(39)11(5-33)46-26)50-27-20(42)19(41)15(37)9(3-31)47-27/h9-28,31-34,37-44H,3-6H2,1-2H3,(H,29,35)(H,30,36)/t9-,10-,11-,12-,13-,14-,15+,16-,17-,18+,19+,20-,21-,22-,23-,24+,25-,26+,27+,28+/m1/s1	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H]1O	748.68150	BGNMOHFJOGAMFR-CAWBNPRTSA-N	beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc	beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine				pmid	19443021;	;formula	C28H48N2O21
chebi:93512				2-[5-[(3-bromo-8-oxo-7-thiazolo[4,5]imidazo[1,2-b]pyridinylidene)methyl]-2-furanyl]benzoic acid		C1=CC=C(C(=C1)C2=CC=C(O2)C=C3C(=O)N4C5=NC=C(C=C5N=C4S3)Br)C(=O)O	InChI=1S/C20H10BrN3O4S/c21-10-7-14-17(22-9-10)24-18(25)16(29-20(24)23-14)8-11-5-6-15(28-11)12-3-1-2-4-13(12)19(26)27/h1-9H,(H,26,27)	C20H10BrN3O4S	NMLOLMOZTQCQJF-UHFFFAOYSA-N	468.281				lincs	LSM-3935;	;formula	C20H10BrN3O4S
chebi:355510				cefotiam		QYQDKDWGWDOFFU-IUODEOHRSA-N	cefotiamum	[H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1)C(O)=O	525.62800	7beta-(2-amino-1,3-thiazol-4-yl)acetamido-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-3,4-didehydrocepham-4-carboxylic acid	CEFOTIAM	C18H23N9O4S3	InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1	(6R,7R)-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	cefotiam	(6R,7R)-7-[2-(2-Amino-thiazol-4-yl)-acetylamino]-3-[1-(2-dimethylamino-ethyl)-1H-tetrazol-5-ylsulfanylmethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid		chebi:23066		wikipedia	Cefotiam;	;lincs	LSM-2022;	;kegg	D07648;	;formula	C18H23N9O4S3;	;patent	DE2458695	US4080498;	;cas	61622-34-2;	;drugbank	DB00229;	;pmid	6341590
chebi:101398				N-[(2R,3R,6R)-6-[2-(4-cyclohexyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide		InChI=1S/C22H37N5O4/c28-16-21-19(23-22(29)15-26-10-12-30-13-11-26)7-6-18(31-21)8-9-27-14-20(24-25-27)17-4-2-1-3-5-17/h14,17-19,21,28H,1-13,15-16H2,(H,23,29)/t18-,19-,21+/m1/s1	435.561	C22H37N5O4	C1CCC(CC1)C2=CN(N=N2)CC[C@H]3CC[C@H]([C@@H](O3)CO)NC(=O)CN4CCOCC4	ASLPZONUTGKWLH-SBHAEUEKSA-N		chebi:22475		lincs	LSM-12761;	;formula	C22H37N5O4
chebi:99717				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C25H36N4O5S/c1-6-35(31,32)27-20-10-11-23-22(13-20)25(30)28(4)16-24(33-5)18(2)14-29(19(3)17-34-23)15-21-9-7-8-12-26-21/h7-13,18-19,24,27H,6,14-17H2,1-5H3/t18-,19+,24-/m1/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C	C25H36N4O5S	NFKQXDUJHPCZLU-YDIMBITNSA-N	504.644		chebi:24995		lincs	LSM-11096;	;formula	C25H36N4O5S
chebi:86646				guaiacyl chalcone		XPGIJVSQGSBYSE-ZZXKWVIFSA-N	InChI=1S/C17H18O5/c1-21-16-9-11(4-7-14(16)19)3-6-13(18)12-5-8-15(20)17(10-12)22-2/h3-10,13,18-20H,1-2H3/b6-3+	C17H18O5	302.115423676	C=1(C=C(C(=CC1)O)OC)C(/C=C/C=2C=C(C(=CC2)O)OC)O				formula	C17H18O5
chebi:78890				beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf-O[CH2]8NHCOCF3		KWOSYQIGJDFACQ-FSSSBPPYSA-N	1033.93830	InChI=1S/C40H66F3NO26/c41-40(42,43)39(58)44-7-5-3-1-2-4-6-8-59-33-26(54)23(51)19(66-33)13-60-34-29(57)30(68-38-32(25(53)18(12-48)65-38)70-36-28(56)22(50)16(10-46)63-36)20(67-34)14-61-37-31(24(52)17(11-47)64-37)69-35-27(55)21(49)15(9-45)62-35/h15-38,45-57H,1-14H2,(H,44,58)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30-,31+,32+,33+,34+,35+,36+,37+,38-/m1/s1	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3O[C@H](OCCCCCCCCNC(=O)C(F)(F)F)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	N-(8-{[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl]oxy}octyl)-2,2,2-trifluoroacetamide	beta-D-Ara-(1->2)-alpha-D-Ara-(1->3)-[beta-D-Ara-(1->2)-alpha-D-Ara-(1->5)]-alpha-D-Ara-(1->5)-alpha-D-Ara-O[CH2]8NHCOCF3	C40H66F3NO26				pmid	24601638;	;formula	C40H66F3NO26
chebi:57870				D-ribulose 1,5-bisphosphate(4-)		1,5-di-O-phosphonato-D-ribulose	D-ribulose 1,5-bisphosphate tetraanion	InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/p-4/t3-,5-/m1/s1	YAHZABJORDUQGO-NQXXGFSBSA-J	1,5-di-O-phosphonato-D-erythro-pent-2-ulose	D-ribulose 1,5-bis(phosphate)	D-erythro-pentulose 1,5-bis(phosphate)	D-ribulose 1,5-bisphosphate	306.05790	O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)COP([O-])([O-])=O	C5H8O11P2				beilstein	6074145;	;metacyc	D-RIBULOSE-15-P2;	;formula	C5H8O11P2
chebi:89064				PC(20:5(5Z,8Z,11Z,14Z,17Z)/P-18:1(9Z))		C(C(COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)O/C=C\\CCCCCC/C=C\\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	PC aa C38:6	PC(20:5w3/18:1w9)	Phosphatidylcholine(20:5n3/18:1n9)	1-Eicosapentaenoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphocholine	PC(20:5/18:1)	Phosphatidylcholine(20:5w3/18:1w9)	[2-({3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	Lecithin	Phosphatidylcholine(38:6)	GPCho(20:5n3/18:1n9)	790.105	InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,25,27,31,33,38,41,45H,6-7,9,11-13,15,17-19,24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,23-21-,27-25-,33-31-,41-38-	GPCho(20:5/18:1)	GPCho(20:5w3/18:1w9)	PC(20:5n3/18:1n9)	GPCho(38:6)	C46H80NO7P	USPBFZFHJPVLST-HALYXBRLSA-N	PC(38:6)	Phosphatidylcholine(20:5/18:1)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08524;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H80NO7P;	;pmid	24023812
chebi:94614				2-[4-[3-(11-benzo[b][1]benzazepinyl)propyl]-1-piperazinyl]ethanol		InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2	363.497	C1CN(CCN1CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42)CCO	YNZFUWZUGRBMHL-UHFFFAOYSA-N	C23H29N3O				lincs	LSM-5548;	;formula	C23H29N3O
chebi:88452				Ethyl 2-methylbutyrate		C7H14O2	Ethyl alpha -methylbutyrate	Ethyl 2-methyl butyrate	2-Methyl-ethyl ester(.+-.)-Butanoic acid	FEMA 2443	InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3	CCC(C)C(=O)OCC	Butyric acid, 2-methyl-, ethyl ester (8CI)	ethyl 2-methylbutanoate	Ethyl 2-methylbutanoate	Ethyl alpha-methylbutyrate	Butanoic acid, 2-methyl-, ethyl ester	2-Methyl-ethyl ester(.+/-.)-Butanoic acid	130.185	HCRBXQFHJMCTLF-UHFFFAOYSA-N	Butyric acid, 2-methyl-, ethyl ester	2-Methylbutanoic acid ethyl ester		chebi:35748		cas	7452-79-1;	;hmdb	HMDB33745;	;knapsack	C00030220;	;pmid	17314143;	;formula	C7H14O2
chebi:112567				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@H](C)CO	500.635	C26H40N6O4	VRVGAAPGNIASDT-FHAGJXEFSA-N	InChI=1S/C26H40N6O4/c1-19-13-32(20(2)17-33)26(34)6-5-9-31-15-22(27-28-31)18-36-25(19)16-29(3)14-21-7-8-23-24(12-21)35-11-10-30(23)4/h7-8,12,15,19-20,25,33H,5-6,9-11,13-14,16-18H2,1-4H3/t19-,20-,25+/m1/s1		chebi:24995		lincs	LSM-23977;	;formula	C26H40N6O4
chebi:115060				2-(4-fluoro-3-methylphenyl)sulfonyl-5-(2-methoxyphenyl)-3-pyrazolamine		CC1=C(C=CC(=C1)S(=O)(=O)N2C(=CC(=N2)C3=CC=CC=C3OC)N)F	C17H16FN3O3S	361.392	LWFIBLCVEXHJFH-UHFFFAOYSA-N	InChI=1S/C17H16FN3O3S/c1-11-9-12(7-8-14(11)18)25(22,23)21-17(19)10-15(20-21)13-5-3-4-6-16(13)24-2/h3-10H,19H2,1-2H3				lincs	LSM-26522;	;formula	C17H16FN3O3S
chebi:63952				arsenic trichloride		AsCl3	181.28100	Chlorure arsenieux	Cl[As](Cl)Cl	arsenous chloride	Arsenious chloride	InChI=1S/AsCl3/c2-1(3)4	Arsenic(III) trichloride	Caustic arsenic chloride	Arsenic(III) chloride	Chlorure d'arsenic	Caustic oil of arsenic	Arsenous trichloride	Trichloroarsine	Arsenic chloride	Trichlorure d'arsenic	OEYOHULQRFXULB-UHFFFAOYSA-N	Arsenic butter	Butter of arsenic				cas	7784-34-1;	;wikipedia	Arsenic_trichloride;	;reaxys	3903069;	;formula	AsCl3;	;pmid	4475013	936786	20306073	19071824
chebi:75158				1-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		(2S)-2,3-dihydroxypropyl (2R)-3-(hexadecanoyloxy)-2-hydroxypropyl phosphate	1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	483.55310	C22H44O9P	BVJSKAUUFXBDOB-LEWJYISDSA-M	(2S)-2,3-dihydroxypropyl (2R)-2-hydroxy-3-(palmitoyloxy)propyl phosphate	1-hexadecanoyl-sn-lysophosphatidylglycerol(1-)	1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)	LPG 16:0 (1-)	CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO	InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20-,21+/m0/s1		chebi:64840		formula	C22H44O9P
chebi:89846				Heptaglutamyl folic acid		KNLHIYYNBQALAI-IMYKNWLQSA-N	C54H68N14O27	C(C(C(C(C(=O)OC([C@@H](N)CCC(=O)O)=O)(N(C(=O)C=1C=CC(=CC1)NCC2=NC=3C(=O)NC(N)=NC3N=C2)C([C@@H](N)CCC(=O)O)=O)C([C@@H](N)CCC(=O)O)=O)(C([C@@H](N)CCC(=O)O)=O)C([C@@H](N)CCC(=O)O)=O)(C([C@@H](N)CCC(=O)O)=O)C([C@@H](N)CCC(=O)O)=O)(=O)O	(3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-{N-[(2S)-2-amino-4-carboxybutanoyl]-1-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido}-7-({[(2S)-2-amino-4-carboxybutanoyl]oxy}carbonyl)-4,8-dioxoundecane-1,5,11-tricarboxylic acid	InChI=1S/C54H68N14O27/c55-24(5-12-31(69)70)39(83)52(49(92)93,40(84)25(56)6-13-32(71)72)53(41(85)26(57)7-14-33(73)74,42(86)27(58)8-15-34(75)76)54(43(87)28(59)9-16-35(77)78,50(94)95-48(91)30(61)11-18-37(81)82)68(47(90)29(60)10-17-36(79)80)46(89)21-1-3-22(4-2-21)63-19-23-20-64-44-38(65-23)45(88)67-51(62)66-44/h1-4,20,24-30,63H,5-19,55-61H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,92,93)(H3,62,64,66,67,88)/t24-,25-,26-,27-,28-,29-,30-,54?/m0/s1	1345.197		chebi:37445		hmdb	HMDB06559;	;pmid	2827456	15831124	12042451;	;formula	C54H68N14O27
chebi:103531				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C	603.815	YZTWEKNKNNRJIX-BCVXLEMTSA-N	InChI=1S/C32H49N3O6S/c1-7-17-34(6)21-31-24(3)20-35(25(4)22-36)32(37)29-19-27(33-42(38,39)28-14-11-23(2)12-15-28)13-16-30(29)41-26(5)10-8-9-18-40-31/h11-16,19,24-26,31,33,36H,7-10,17-18,20-22H2,1-6H3/t24-,25+,26+,31+/m0/s1	C32H49N3O6S		chebi:24995		lincs	LSM-14875;	;formula	C32H49N3O6S
chebi:51161				dexpropranolol hydrochloride		ZMRUPTIKESYGQW-PFEQFJNWSA-N	Dexpropranolol HCl	(+)-1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride	(2R)-3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol hydrochloride	[H+].[Cl-].CC(C)NC[C@@H](O)COc1cccc2ccccc12	295.80412	C16H21NO2.HCl	InChI=1S/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H/t14-;/m1./s1	D-Propranolol hydrochloride				beilstein	5780493	5780491;	;drugbank	DB00571;	;kegg	D03729;	;formula	C16H21NO2.HCl;	;cas	13071-11-9
chebi:114873				LSM-26335		YULKRCRRKXFSST-UHFFFAOYSA-N	416.427	C24H20N2O5	InChI=1S/C24H20N2O5/c1-30-17-11-9-15(10-12-17)21-20(22(27)16-6-5-7-18(14-16)31-2)23(28)24(29)26(21)19-8-3-4-13-25-19/h3-14,20-21H,1-2H3	COC1=CC=C(C=C1)C2C(C(=O)C(=O)N2C3=CC=CC=N3)C(=O)C4=CC(=CC=C4)OC		chebi:76224		lincs	LSM-26335;	;formula	C24H20N2O5
chebi:3224				buspirone hydrochloride		C21H32ClN5O2	RICLFGYGYQXUFH-UHFFFAOYSA-N	421.965	8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione hydrochloride	Buspar	N-(4-(4-(2-Pyrimidinyl)-1-piperazinyl)butyl)-1,1-cyclopentanediacetamide monohydrochloride	C=1N=C(N=CC1)N2CCN(CC2)CCCCN3C(CC4(CC3=O)CCCC4)=O.Cl	1-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl]-4-(pyrimidin-2-yl)piperazin-1-ium chloride	InChI=1S/C21H31N5O2.ClH/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20;/h5,8-9H,1-4,6-7,10-17H2;1H	C21H31N5O2.HCl				beilstein	5369604;	;kegg	D00702;	;formula	C21H32ClN5O2	C21H31N5O2.HCl;	;cas	33386-08-2;	;drugbank	DB00490;	;reaxys	5369604
chebi:123419				N-(2-furanylmethyl)-1-(phenylmethyl)-4-pyrazolo[3,4-d]pyrimidinamine		C1=CC=C(C=C1)CN2C3=C(C=N2)C(=NC=N3)NCC4=CC=CO4	JMAQRWJDTVOWEA-UHFFFAOYSA-N	305.335	InChI=1S/C17H15N5O/c1-2-5-13(6-3-1)11-22-17-15(10-21-22)16(19-12-20-17)18-9-14-7-4-8-23-14/h1-8,10,12H,9,11H2,(H,18,19,20)	C17H15N5O				lincs	LSM-34861;	;formula	C17H15N5O
chebi:121937				4-[(1R)-1-phenoxyethyl]-5-[5-[(1R)-1-phenoxyethyl]-3-(phenylmethyl)-4-triazolyl]-1-(phenylmethyl)triazole		C[C@H](C1=C(N(N=N1)CC2=CC=CC=C2)C3=C(N=NN3CC4=CC=CC=C4)[C@@H](C)OC5=CC=CC=C5)OC6=CC=CC=C6	VIXNZROKITWYPY-CLJLJLNGSA-N	556.658	C34H32N6O2	InChI=1S/C34H32N6O2/c1-25(41-29-19-11-5-12-20-29)31-33(39(37-35-31)23-27-15-7-3-8-16-27)34-32(26(2)42-30-21-13-6-14-22-30)36-38-40(34)24-28-17-9-4-10-18-28/h3-22,25-26H,23-24H2,1-2H3/t25-,26-/m1/s1		chebi:35618		lincs	LSM-33380;	;formula	C34H32N6O2
chebi:108730				N-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-thiophenesulfonamide		C24H33N3O5S2	JSDMQXJTQZGOQF-CSODHUTKSA-N	507.669	InChI=1S/C24H33N3O5S2/c1-16-12-27(17(2)15-28)24(29)19-6-4-7-20(25-34(30,31)22-8-5-11-33-22)23(19)32-21(16)14-26(3)13-18-9-10-18/h4-8,11,16-18,21,25,28H,9-10,12-15H2,1-3H3/t16-,17+,21+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=CS3)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO		chebi:35358		lincs	LSM-20129;	;formula	C24H33N3O5S2
chebi:4170				D-glucopyranose 6-phosphate		OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O	6-O-phosphono-D-glucopyranose	NBSCHQHZLSJFNQ-GASJEMHNSA-N	Robison ester	Glc6P	D-Glucose 6-phosphate	D-glucopyranose 6-(dihydrogen phosphate)	InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1	260.13578	C6H13O9P		chebi:14314	chebi:61667		wikipedia	Glucose_6-phosphate;	;pdbechem	G6Q;	;kegg	C00092;	;formula	C6H13O9P;	;cas	56-73-5	299-31-0;	;metacyc	D-glucose-6-phosphate;	;ymdb	YMDB00947;	;pmid	22846255	17439666;	;beilstein	1649252;	;hmdb	HMDB01401;	;knapsack	C00007306;	;drugbank	DB03581;	;reaxys	1649252
chebi:125197				4-[[[(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-oxomethyl]amino]butyl-trimethylammonium		516.654	CC(=O)NCCCC[C@H]1C(=O)N2[C@@H](C[C@@H]([C@@H]2C3=CC=C(C=C3)O)C(=O)NCCCC[N+](C)(C)C)C(=O)N1	InChI=1S/C27H41N5O5/c1-18(33)28-14-6-5-9-22-27(37)31-23(26(36)30-22)17-21(24(31)19-10-12-20(34)13-11-19)25(35)29-15-7-8-16-32(2,3)4/h10-13,21-24H,5-9,14-17H2,1-4H3,(H3-,28,29,30,33,34,35,36)/p+1/t21-,22-,23-,24-/m0/s1	C27H42N5O5	PIFYBJQVXLOVIG-ZJZGAYNASA-O				lincs	LSM-36664;	;formula	C27H42N5O5
chebi:126326				(8S,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		C25H35N3O3	425.565	COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4CCCC4	LNDCJTLPGUEJLJ-WXFUMESZSA-N	InChI=1S/C25H35N3O3/c1-31-16-6-7-19-10-12-20(13-11-19)24-22-17-27(25(30)26-21-8-2-3-9-21)14-4-5-15-28(22)23(24)18-29/h10-13,21-24,29H,2-5,8-9,14-18H2,1H3,(H,26,30)/t22-,23-,24-/m1/s1				lincs	LSM-37892;	;formula	C25H35N3O3
chebi:171741		chebi:29552		cerulenin		InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1	GVEZIHKRYBHEFX-NQQPLRFYSA-N	C12H17NO3	(2R,3S)-3-((4E,7E)-Nona-4,7-dienoyl)-oxirane-2-carboxylic acid amide	Cerulenin	223.26830	[H][C@]1(O[C@]1([H])C(=O)CC\\C=C\\C\\C=C\\C)C(N)=O	(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide	(2R,3S)-3-((4E,7E)-nona-4,7-dienoyl)oxirane-2-carboxamide		chebi:32955	chebi:29347		beilstein	4807182;	;kegg	C12058;	;formula	C12H17NO3;	;cas	17397-89-6;	;drugbank	DB01034;	;knapsack	C00018711
chebi:133408				13,14-dihydro-15-oxo-prostaglandin E1 (1-)		13,14-dihydro-15-oxo-prostaglandin E1	C(CCCCCC[C@H]1C(C[C@H]([C@@H]1CCC(CCCCC)=O)O)=O)([O-])=O	353.474	CDUVSQMTLOYKTR-ZHALLVOQSA-M	InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-17,19,23H,2-14H2,1H3,(H,24,25)/p-1/t16-,17-,19-/m1/s1	C20H33O5				pmid	17449869;	;formula	C20H33O5
chebi:115669				N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)acetamide		RKRISZFRMDOHMV-UHFFFAOYSA-N	InChI=1S/C21H22N2O3/c1-15(24)23(11-10-16-6-4-3-5-7-16)14-18-12-17-13-19(26-2)8-9-20(17)22-21(18)25/h3-9,12-13H,10-11,14H2,1-2H3,(H,22,25)	CC(=O)N(CCC1=CC=CC=C1)CC2=CC3=C(C=CC(=C3)OC)NC2=O	C21H22N2O3	350.412				lincs	LSM-27126;	;formula	C21H22N2O3
chebi:80861				Nigakilactone B		C22H32O6	Simalikalactone A	392.48590	InChI=1S/C22H32O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10-13,15,17-19,24H,8-9H2,1-6H3/t10-,11-,12+,13+,15-,17-,18+,19+,21-,22+/m1/s1	Quassin	CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C=C(OC)C(=O)[C@]4(C)[C@@H]([C@@H]1O)[C@]23C	DCUOEDHQKMLWHI-PJZZLEGSSA-N				cas	24148-77-4;	;kegg	C17013;	;formula	C22H32O6
chebi:107504				6-ethoxy-3-[[2-oxolanylmethyl-[[1-(2-phenylethyl)-5-tetrazolyl]methyl]amino]methyl]-1H-quinolin-2-one		488.582	CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3CCCO3)CC4=NN=NN4CCC5=CC=CC=C5	ISUCMNZRBYNLLZ-UHFFFAOYSA-N	InChI=1S/C27H32N6O3/c1-2-35-23-10-11-25-21(16-23)15-22(27(34)28-25)17-32(18-24-9-6-14-36-24)19-26-29-30-31-33(26)13-12-20-7-4-3-5-8-20/h3-5,7-8,10-11,15-16,24H,2,6,9,12-14,17-19H2,1H3,(H,28,34)	C27H32N6O3				lincs	LSM-18859;	;formula	C27H32N6O3
chebi:133797				17-HPDoPE(n-3)(1-)		17-hydroperoxy-(7Z,10Z,13Z,15E,19Z)-docosapentaenoate	[O-]C(CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\C(C/C=C\\CC)OO)=O	361.496	17-HPDPA(n-3)(1-)	InChI=1S/C22H34O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11,13,15-16,19,21,25H,2,4,9-10,12,14,17-18,20H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,15-3-,19-16+	17-hydroperoxy-(7Z,10Z,13Z,15E,19Z)-docosapentaenoate(1-)	C22H33O4	PQYYUXHETXYOCV-UCMLWGQMSA-M		chebi:131864		pmid	19324874;	;formula	C22H33O4
chebi:121142				2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl-methylamino]-N-(2-ethylphenyl)acetamide		C22H27N7O	405.497	CCC1=CC=CC=C1NC(=O)CN(C)CC2=NC(=NC(=N2)NC3=CC=CC=C3C)N	InChI=1S/C22H27N7O/c1-4-16-10-6-8-12-18(16)24-20(30)14-29(3)13-19-26-21(23)28-22(27-19)25-17-11-7-5-9-15(17)2/h5-12H,4,13-14H2,1-3H3,(H,24,30)(H3,23,25,26,27,28)	FIPNHCNUEUSLNP-UHFFFAOYSA-N		chebi:22475		lincs	LSM-32585;	;formula	C22H27N7O
chebi:105042				3-methyl-N'-(1-oxo-2-phenoxyethyl)-1-phenyl-5-thieno[2,3-c]pyrazolecarbohydrazide		InChI=1S/C21H18N4O3S/c1-14-17-12-18(29-21(17)25(24-14)15-8-4-2-5-9-15)20(27)23-22-19(26)13-28-16-10-6-3-7-11-16/h2-12H,13H2,1H3,(H,22,26)(H,23,27)	CC1=NN(C2=C1C=C(S2)C(=O)NNC(=O)COC3=CC=CC=C3)C4=CC=CC=C4	406.460	AEPOHJYRCYPODV-UHFFFAOYSA-N	C21H18N4O3S				lincs	LSM-16405;	;formula	C21H18N4O3S
chebi:47485				1-\{[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl\}-N-(1-isopropylpiperidin-4-yl)-1H-indole-2-carboxamide		483.02634	1-{[5-(5-chlorothiophen-2-yl)isoxazol-3-yl]methyl}-N-[1-(1-methylethyl)piperidin-4-yl]-1H-indole-2-carboxamide	C25H27ClN4O2S	1-{[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl}-N-(1-isopropylpiperidin-4-yl)-1H-indole-2-carboxamide		chebi:46921	chebi:48613		pdbechem	IIA;	;formula	C25H27ClN4O2S
chebi:28332		chebi:9052	chebi:26609		scilliroside		618.71174	InChI=1S/C33H46O11/c1-17(35)42-22-14-32(4)24(9-11-31(3)20(8-12-33(31,32)40)18-5-6-25(36)41-16-18)30(2)10-7-19(13-21(22)30)43-29-28(39)27(38)26(37)23(15-34)44-29/h5-6,13,16,19-20,22-24,26-29,34,37-40H,7-12,14-15H2,1-4H3/t19-,20+,22+,23+,24+,26+,27-,28+,29+,30-,31+,32+,33+/m0/s1	ZAXLKOUOBYJMHS-QNBHOGDNSA-N	[H][C@@]1(CC[C@@]2(O)[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3[C@@H](C[C@@]21C)OC(C)=O)c1ccc(=O)oc1	Scillirosidin 3-O-beta-D-glucoside	C32H44O12	6beta-acetoxy-3beta-(beta-D-glucopyranosyloxy)-8alpha,14-dihydroxybufa-4,20,22-trienolide	Scilliroside		chebi:22798		cas	507-60-8;	;kegg	C08880;	;knapsack	C00003637;	;formula	C32H44O12
chebi:59799				monothioketal		monothioketals		chebi:59793		
chebi:96412				4-[(4R,5S)-5-[[[cyclobutyl(oxo)methyl]-methylamino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		InChI=1S/C29H39N3O6S/c1-19-16-32(20(2)18-33)39(36,37)27-14-13-24(21-9-11-23(12-10-21)28(34)30(3)4)15-25(27)38-26(19)17-31(5)29(35)22-7-6-8-22/h9-15,19-20,22,26,33H,6-8,16-18H2,1-5H3/t19-,20-,26-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@@H]1CN(C)C(=O)C4CCC4)[C@H](C)CO	C29H39N3O6S	SWUCWXMCDNCWDY-XMERXJNXSA-N	557.704		chebi:22702		lincs	LSM-7791;	;formula	C29H39N3O6S
chebi:112073				4-fluoro-N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-12-20(27-24(30)18-6-8-19(26)9-7-18)10-11-21(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23+/m0/s1	457.539	PXVIPBIFKVRXRA-YGKZAACZSA-N	C25H32FN3O4		chebi:24995		lincs	LSM-23486;	;formula	C25H32FN3O4
chebi:114716				1-[3-(dimethylamino)propyl]-1-(phenylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea		InChI=1S/C20H24F3N3S/c1-25(2)12-7-13-26(15-16-8-4-3-5-9-16)19(27)24-18-11-6-10-17(14-18)20(21,22)23/h3-6,8-11,14H,7,12-13,15H2,1-2H3,(H,24,27)	CN(C)CCCN(CC1=CC=CC=C1)C(=S)NC2=CC=CC(=C2)C(F)(F)F	RGERENBIMAVPHU-UHFFFAOYSA-N	395.487	C20H24F3N3S				lincs	LSM-26178;	;formula	C20H24F3N3S
chebi:109424				1-(3-methylphenyl)-N-[(3-methylphenyl)methylideneamino]methanimine		236.312	WHDOTVYJQXLOJU-UHFFFAOYSA-N	InChI=1S/C16H16N2/c1-13-5-3-7-15(9-13)11-17-18-12-16-8-4-6-14(2)10-16/h3-12H,1-2H3	C16H16N2	CC1=CC=CC(=C1)C=NN=CC2=CC(=CC=C2)C				lincs	LSM-20822;	;formula	C16H16N2
chebi:116594				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-pyrimidinyl)-3-piperidinecarboxamide		InChI=1S/C18H20N4O3/c23-17(21-14-4-5-15-16(11-14)25-10-9-24-15)13-3-1-8-22(12-13)18-19-6-2-7-20-18/h2,4-7,11,13H,1,3,8-10,12H2,(H,21,23)	XBJRXNJEGXBTCT-UHFFFAOYSA-N	340.377	C1CC(CN(C1)C2=NC=CC=N2)C(=O)NC3=CC4=C(C=C3)OCCO4	C18H20N4O3				lincs	LSM-28049;	;formula	C18H20N4O3
chebi:87318				sec-butyl butyrate		QJHDFBAAFGELLO-UHFFFAOYSA-N	144.21140	butan-2-yl butanoate	CCCC(=O)OC(C)CC	InChI=1S/C8H16O2/c1-4-6-8(9)10-7(3)5-2/h7H,4-6H2,1-3H3	C8H16O2		chebi:50477		cas	819-97-6;	;reaxys	1721096;	;formula	C8H16O2
chebi:124724				1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C31H38N4O6S/c1-21-10-13-27(14-11-21)42(39,40)33-26-12-15-28-24(16-26)17-30(37)35(23(3)20-36)18-22(2)29(41-28)19-34(4)31(38)32-25-8-6-5-7-9-25/h5-16,22-23,29,33,36H,17-20H2,1-4H3,(H,32,38)/t22-,23-,29-/m0/s1	594.724	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO	FOMJAWNNVOQBNI-BOSRLCDASA-N	C31H38N4O6S		chebi:35358		lincs	LSM-36166;	;formula	C31H38N4O6S
chebi:72804				HOTrE		C18H30O3	hydroxyoctadecatrienoic acid	294.42900	hydroxyoctadecatrienoic acids		chebi:15904	chebi:24654	chebi:26208		formula	C18H30O3
chebi:107876				1-[4-(benzenesulfonyl)-1-piperazinyl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone		428.463	InChI=1S/C20H20N4O5S/c25-19(14-28-17-8-6-16(7-9-17)20-22-21-15-29-20)23-10-12-24(13-11-23)30(26,27)18-4-2-1-3-5-18/h1-9,15H,10-14H2	C20H20N4O5S	C1CN(CCN1C(=O)COC2=CC=C(C=C2)C3=NN=CO3)S(=O)(=O)C4=CC=CC=C4	RYJDOSORDXMJJC-UHFFFAOYSA-N		chebi:35358		lincs	LSM-19253;	;formula	C20H20N4O5S
chebi:121187				N-(2-ethyl-6-methylphenyl)-2-(4-methyl-1-oxo-2-pyrrolo[1,2-d][1,2,4]triazinyl)acetamide		324.378	InChI=1S/C18H20N4O2/c1-4-14-8-5-7-12(2)17(14)19-16(23)11-22-18(24)15-9-6-10-21(15)13(3)20-22/h5-10H,4,11H2,1-3H3,(H,19,23)	C18H20N4O2	CCC1=CC=CC(=C1NC(=O)CN2C(=O)C3=CC=CN3C(=N2)C)C	FKODVKCGKNLISA-UHFFFAOYSA-N		chebi:13248		lincs	LSM-32630;	;formula	C18H20N4O2
chebi:31001		chebi:132862		octacosanoic acid		montanic acid	424.744	C(CCCCCCCCCCCCCCCC)CCCCCCCCCCC(O)=O	InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)	n-octaeicosanoic acid	octacosanoic acid	CH3-[CH2]26-COOH	1-octacosanoic acid	octaeicosanoic acid	UTOPWMOLSKOLTQ-UHFFFAOYSA-N	C28H56O2	octacosoic acid	Octacosancarbonsaeure	Octacosansaeure	n-octacosanoic acid		chebi:27283	chebi:39418		wikipedia	Montanic_acid;	;beilstein	1801616;	;hmdb	HMDB02348;	;formula	C28H56O2;	;lipid_maps_instance	LMFA01010028;	;cas	506-48-9;	;reaxys	1801616;	;pmid	15376388	15847942	2474624	24218964
chebi:100048				LSM-11427		InChI=1S/C21H23N3O3/c25-12-15-16-11-24-17(6-3-7-18(24)26)20(22-16)19(15)21(27)23-9-8-13-4-1-2-5-14(13)10-23/h1-7,15-16,19-20,22,25H,8-12H2/t15-,16-,19+,20+/m0/s1	WCVQZBWBNHVCOB-XAMWDVODSA-N	365.426	C21H23N3O3	C1CN(CC2=CC=CC=C21)C(=O)[C@@H]3[C@H]([C@@H]4CN5C(=O)C=CC=C5[C@H]3N4)CO				lincs	LSM-11427;	;formula	C21H23N3O3
chebi:70456				2''',5'''-diepisilvestrol		GVKXFVCXBFGBCD-CABMIHONSA-N	InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25+,26+,27+,29+,31-,32+,33-,34-/m0/s1	[H][C@@]1(CO[C@H](OC)[C@H](Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c3ccccc3)c3ccc(OC)cc3)c2)O1)[C@@H](O)CO	654.65770	C34H38O13		chebi:71504		pmid	20939540;	;formula	C34H38O13
chebi:85024				N-tetradecenoylsphingosine-1-phosphocholine		SM (d18:1/14:1)	C37H73N2O6P	672.959082	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O		chebi:72510	chebi:17636		formula	C37H73N2O6P
chebi:28098		chebi:24948	chebi:24949	chebi:6107	chebi:14489		kanamycin B		Kanamycin B	2'-amino-2'-deoxykanamycin	(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside	483.51390	Bekanamycin	Nebramycin V	InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1	Nebramycin factor 5	SKKLOUVUUNMCJE-FQSMHNGLSA-N	O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1->6))-2-deoxy-D-streptamine	C18H37N5O10	NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O				cas	4696-76-8;	;pdbechem	9CS;	;kegg	D07497	C00825;	;formula	C18H37N5O10;	;beilstein	61646;	;knapsack	C00018692
chebi:1427				3-(3-hydroxyphenyl)propanoic acid		3-(3-hydroxyphenyl)propionic acid	3-(3-Hydroxy-phenyl)-propanoic acid	3-(3-hydroxyphenyl)propanoic acid	3-(m-hydroxyphenyl)propionic acid	beta-(m-hydroxyphenyl)propionic acid	C9H10O3	InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)	QVWAEZJXDYOKEH-UHFFFAOYSA-N	Dihydro-3-coumaric acid	OC(=O)CCc1cccc(O)c1	166.17390		chebi:25384		beilstein	1947445;	;kegg	C11457;	;hmdb	HMDB00375;	;formula	C9H10O3;	;cas	621-54-5;	;metacyc	3-HYDROXYPHENYL-PROPIONATE;	;pmid	19537710;	;reaxys	1947445
chebi:128911				LSM-40463		C28H25F2N3O3	InChI=1S/C28H25F2N3O3/c29-21-12-13-22(30)23(14-21)31-28(36)32-15-24-27(25(17-34)33(24)26(35)16-32)20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h1-14,24-25,27,34H,15-17H2,(H,31,36)/t24-,25-,27+/m0/s1	URSPAAAIEYOBBQ-OHSXHVKISA-N	489.514	C1[C@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)NC3=C(C=CC(=C3)F)F)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5				lincs	LSM-40463;	;formula	C28H25F2N3O3
chebi:70872				N-hexadecanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	InChI=1S/C38H77N2O6P/c1-7-8-9-10-11-12-13-14-15-19-22-25-28-31-38(42)39-36(34-46-47(43,44)45-33-32-40(4,5)6)37(41)30-27-24-21-18-16-17-20-23-26-29-35(2)3/h27,30,35-37,41H,7-26,28-29,31-34H2,1-6H3,(H-,39,42,43,44)/b30-27+/t36-,37+/m0/s1	C38H77N2O6P	RPGLLSNDDVGBOW-YTIXFSKQSA-N	689.00150		chebi:70775		formula	C38H77N2O6P
chebi:4938				Eupatoroxin		C\\C=C(\\C)C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@H](O)[C@H]3O[C@@]3(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12	392.401	InChI=1S/C20H24O8/c1-5-8(2)16(22)26-10-6-19(7-25-19)13-12(21)15-18(4,28-15)20(13,24)14-11(10)9(3)17(23)27-14/h5,10-15,21,24H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19+,20-/m1/s1	QUSNLLJZMPVTTC-ZDHOEGKISA-N	C20H24O8	Eupatoroxin		chebi:37667		cas	20071-51-6;	;kegg	C09443;	;knapsack	C00003279;	;formula	C20H24O8
chebi:114393				2-[[4-[(2,6-dimethyl-4-morpholinyl)sulfonyl]phenyl]-oxomethyl]imino-3,4-dimethyl-5-thiazolecarboxylic acid ethyl ester		481.589	CCOC(=O)C1=C(N(C(=NC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CC(OC(C3)C)C)S1)C)C	InChI=1S/C21H27N3O6S2/c1-6-29-20(26)18-15(4)23(5)21(31-18)22-19(25)16-7-9-17(10-8-16)32(27,28)24-11-13(2)30-14(3)12-24/h7-10,13-14H,6,11-12H2,1-5H3	C21H27N3O6S2	AQQCXDMXFHJVGK-UHFFFAOYSA-N		chebi:35358		lincs	LSM-25853;	;formula	C21H27N3O6S2
chebi:121675				1-(3,4-dimethoxyphenyl)-1-cyclohexanecarboxamide		263.333	InChI=1S/C15H21NO3/c1-18-12-7-6-11(10-13(12)19-2)15(14(16)17)8-4-3-5-9-15/h6-7,10H,3-5,8-9H2,1-2H3,(H2,16,17)	COC1=C(C=C(C=C1)C2(CCCCC2)C(=O)N)OC	ZUYMXBMGAFZKDR-UHFFFAOYSA-N	C15H21NO3		chebi:51681		lincs	LSM-33118;	;formula	C15H21NO3
chebi:10089				Yangonin		4-Methoxy-6-[2-(4-methoxyphenyl)ethenyl]-2H-pyran-2-one	COc1ccc(cc1)\\C=C\\c1cc(OC)cc(=O)o1	258.270	InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+	XLHIYUYCSMZCCC-VMPITWQZSA-N	Yangonin	C15H14O4		chebi:35618	chebi:75885		cas	500-62-9;	;kegg	C09980;	;knapsack	C00003024;	;formula	C15H14O4
chebi:125699				LSM-37268		InChI=1S/C19H24N4O2/c24-19-16(11-15-5-2-1-3-6-15)8-10-22-12-17(20-21-22)13-25-14-18-7-4-9-23(18)19/h1-3,5-6,12,16,18H,4,7-11,13-14H2/t16-,18?/m0/s1	C19H24N4O2	C1CC2COCC3=CN(CC[C@H](C(=O)N2C1)CC4=CC=CC=C4)N=N3	WZJQEFWGBHOUNW-ATNAJCNCSA-N	340.420		chebi:24995		lincs	LSM-37268;	;formula	C19H24N4O2
chebi:453				(Z)-3,5-Hexadienyl butyrate		(Z)-3,5-Hexadienyl butyrate	InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-6H,1,4,7-9H2,2H3/b6-5-	168.233	USOPMHKCANPDTP-WAYWQWQTSA-N	C10H16O2	CCCC(=O)OCC\\C=C/C=C		chebi:35748	chebi:50477		cas	69925-34-4;	;kegg	C08489;	;knapsack	C00001312;	;formula	C10H16O2
chebi:121376				1-(2-fluorophenyl)-3-[[2-oxo-1-(phenylmethyl)-3-indolylidene]amino]thiourea		GKQLJNIGVJNLSD-UHFFFAOYSA-N	C22H17FN4OS	C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=NNC(=S)NC4=CC=CC=C4F)C2=O	InChI=1S/C22H17FN4OS/c23-17-11-5-6-12-18(17)24-22(29)26-25-20-16-10-4-7-13-19(16)27(21(20)28)14-15-8-2-1-3-9-15/h1-13H,14H2,(H2,24,26,29)	404.462				lincs	LSM-32819;	;formula	C22H17FN4OS
chebi:128386				(3S,6aR,8R,10aR)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-(methylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		421.445	C20H27N3O7	CNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2C(=O)NC3=CC4=C(C=C3)OCO4)O	VGRBJEXDKRVWRS-BORJPKMPSA-N	InChI=1S/C20H27N3O7/c1-21-19(25)7-14-3-4-15-18(30-14)10-27-9-13(24)8-23(15)20(26)22-12-2-5-16-17(6-12)29-11-28-16/h2,5-6,13-15,18,24H,3-4,7-11H2,1H3,(H,21,25)(H,22,26)/t13-,14+,15+,18-/m0/s1				lincs	LSM-39941;	;formula	C20H27N3O7
chebi:50071				ascopyrone P		C6H8O4	144.12530	OC[C@@H]1CC(=O)C(O)=CO1	ascopyrone P	1,5-anhydro-4-deoxy-D-glycero-hex-1-en-3-ulose	ZXCYXCIWKAILMP-BYPYZUCNSA-N	APP	InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2/t4-/m0/s1	(2S)-5-hydroxy-2-(hydroxymethyl)-2,3-dihydro-4H-pyran-4-one				beilstein	1681204;	;reaxys	1681204;	;formula	C6H8O4;	;pmid	16302767	16630602
chebi:63845				sulfacetamide		SKIVFJLNDNKQPD-UHFFFAOYSA-N	InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)	N-((p-Aminophenyl)sulfonyl)acetamide	sulfacetamidum	sulfacetamida	p-Aminobenzenesulfonoacetamide	N-Acetylsulfanilamide	CC(=O)NS(=O)(=O)c1ccc(N)cc1	N(1)-acetylsulfanilamide	Sulfanilazetamid	N-Acetyl-4-aminobenzenesulfonamide	Sulphacetamidum	Acetosulfamine	N-[(p-Aminophenyl)sulfonyl]acetamide	p-Aminobenzenesulfonacetamide	N-Sulfanilylacetamide	N-Sulphanilylacetamide	N-[(4-aminophenyl)sulfonyl]acetamide	C8H10N2O3S	N-(p-Aminobenzenesulfonyl)acetamide	N'-Acetylsulfanilamide	214.24200	sulfacetamide	N(1)-acetyl-4-aminophenylsulfonamide	Sulphacetamide		chebi:90852		wikipedia	Sulfacetamide;	;beilstein	981718;	;lincs	LSM-5374;	;kegg	D05947;	;formula	C8H10N2O3S;	;cas	144-80-9;	;drugbank	DB00634;	;reaxys	981718;	;pmid	21486528
chebi:32082				quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside		QUOSP	Quercetin 3-beta-D-sophoroside	626.51690	Quercetin 3-O-sophoroside	OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	RDUAJIJVNHKTQC-UJECXLDQSA-N	InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1	2-(3,4-dihydroxyphenyl)-3-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-4H-1-benzopyran-4-one	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	Baimaside	C27H30O17				kegg	C12667;	;formula	C27H30O17;	;cas	18609-17-1;	;pmid	22410419	20131841	15688956	12403302	9416471;	;knapsack	C00005409;	;reaxys	1278846
chebi:101102				2-[(3R,6aR,8R,10aR)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-chlorophenyl)methyl]acetamide		VYCGBAYEGCCJIH-KOVSNXQUSA-N	C25H29ClF2N2O4	InChI=1S/C25H29ClF2N2O4/c26-18-3-1-16(2-4-18)11-29-25(32)10-21-6-8-23-24(34-21)15-33-14-20(31)13-30(23)12-17-9-19(27)5-7-22(17)28/h1-5,7,9,20-21,23-24,31H,6,8,10-15H2,(H,29,32)/t20-,21-,23-,24+/m1/s1	494.959	C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=C(C=CC(=C3)F)F)O)O[C@H]1CC(=O)NCC4=CC=C(C=C4)Cl				lincs	LSM-12471;	;formula	C25H29ClF2N2O4
chebi:120745				1-[4-chloro-3-(4-morpholinylsulfonyl)phenyl]-3-phenylurea		395.862	C1COCCN1S(=O)(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)Cl	C17H18ClN3O4S	InChI=1S/C17H18ClN3O4S/c18-15-7-6-14(20-17(22)19-13-4-2-1-3-5-13)12-16(15)26(23,24)21-8-10-25-11-9-21/h1-7,12H,8-11H2,(H2,19,20,22)	RKAXFNHIHLETJN-UHFFFAOYSA-N		chebi:35358		lincs	LSM-32187;	;formula	C17H18ClN3O4S
chebi:78558				saturated fatty ester C40H80O2		C40H80O2	[*]C(=O)O[*]	593.064		chebi:35748		formula	C40H80O2
chebi:26790				streptovaricin		streptovaricin		chebi:22565		formula	
chebi:95941				(2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(2-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C28H36N4O4	UQYDBQHFUBHFMT-OTPAQWSUSA-N	492.611	InChI=1S/C28H36N4O4/c1-20-16-32(21(2)19-33)27(34)24-14-22(9-12-28(35)10-5-6-11-28)15-30-26(24)36-25(20)18-31(3)17-23-8-4-7-13-29-23/h4,7-8,13-15,20-21,25,33,35H,5-6,10-11,16-19H2,1-3H3/t20-,21-,25+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO				lincs	LSM-7320;	;formula	C28H36N4O4
chebi:60537				tungsten-bis(molybdopterin guanine dinucleotide)(4-)		InChI=1S/2C20H26N10O13P2S2.W/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;/h2*3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);/q;;+4/p-8/t2*4-,5?,6?,9-,10-,17?,18-;/m11./s1	C40H44N20O26P4S4W	Nc1nc2NC3OC(COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)C4=C(S[W]5(S4)SC4=C(S5)C5Nc6c(NC5OC4COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)nc(N)[nH]c6=O)C3Nc2c(=O)[nH]1	PLKNBRNGMDZKND-QTMKFSSSSA-F	1656.89000	tungsten-bis(molybdopterin guanine dinucleotide) tetraanion	W-bis(molybdopterin guanine dinucleotide)				pmid	12220497;	;formula	C40H44N20O26P4S4W
chebi:114773				1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]thio]ethanone		WRSUQPGAAXHXCS-UHFFFAOYSA-N	C20H18N2O4S	InChI=1S/C20H18N2O4S/c1-12-7-13(2)9-15(8-12)19-21-22-20(26-19)27-11-16(23)14-3-4-17-18(10-14)25-6-5-24-17/h3-4,7-10H,5-6,11H2,1-2H3	382.435	CC1=CC(=CC(=C1)C2=NN=C(O2)SCC(=O)C3=CC4=C(C=C3)OCCO4)C				lincs	LSM-26235;	;formula	C20H18N2O4S
chebi:47977		chebi:47972	chebi:4162		2-amino-2-deoxy-D-glucopyranose		MSWZFWKMSRAUBD-IVMDWMLBSA-N	Chitosamine	2-amino-2-deoxy-D-glucopyranose	2-Amino-2-deoxy-D-glucose	C6H13NO5	InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1	179.17116	N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O	D-Glucosamine		chebi:17315		beilstein	1423209;	;kegg	D04334	C00329;	;gmelin	397125;	;formula	C6H13NO5	179.17116;	;cas	3416-24-8;	;reaxys	1423209;	;pmid	59831	22846255
chebi:125226				(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enyl-8'-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]carboxamide		759.846	InChI=1S/C47H41N3O7/c1-3-26-48-44(52)39-41-45(53)57-42(33-12-8-5-9-13-33)40(32-10-6-4-7-11-32)50(41)43(34-19-23-36(24-20-34)56-28-27-51)47(39)37-29-31(18-25-38(37)49-46(47)54)15-14-30-16-21-35(55-2)22-17-30/h3-13,16-25,29,39-43,51H,1,26-28H2,2H3,(H,48,52)(H,49,54)/t39-,40-,41-,42+,43+,47-/m1/s1	COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)NC(=O)[C@@]34[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NCC=C	GQTSDHBBWOAFCN-LXWWIJTGSA-N	C47H41N3O7				lincs	LSM-36694;	;formula	C47H41N3O7
chebi:17647		chebi:19533	chebi:1061		2-dehydro-3-deoxy-L-arabinonic acid		OC[C@H](O)CC(=O)C(O)=O	148.11402	UQIGQRSJIKIPKZ-GSVOUGTGSA-N	C5H8O5	3-deoxy-L-pent-2-ulosonic acid	InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/t3-/m1/s1	2-dehydro-3-deoxy-L-pentonic acid	2-Dehydro-3-deoxy-L-arabinonate	2-Dehydro-3-deoxy-L-pentonate	2-dehydro-3-deoxy-L-arabinonic acid		chebi:24963	chebi:35910	chebi:33753		kegg	C00684;	;formula	C5H8O5
chebi:606564				prostaglandin E2(1-)		XEYBRNLFEZDVAW-ARSRFYASSA-M	prostaglandin E2	CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC([O-])=O	prostaglandin E2 anion	351.45710	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1	C20H31O5	(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oate		chebi:59326		beilstein	8364130;	;formula	C20H31O5
chebi:27173				typhasterol		448.67830	(3alpha,5alpha,22R,23R,24S)-3,22,23-trihydroxyergostan-6-one	C28H48O4	2-Deoxycastasterone	CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1	SBSXXCCMIWEPEE-SELDZKRUSA-N		chebi:36883	chebi:35347		kegg	C15793;	;hmdb	HMDB34423;	;formula	C28H48O4;	;cas	87734-68-7;	;metacyc	CPD-719;	;pmid	25092597	11161013	25433632	25700090	24856112;	;knapsack	C00000185;	;reaxys	3629989
chebi:110726				N-[(5S,6R,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C27H34FN3O6	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F	SKGDHEHUMDACHN-NXMSCROESA-N	515.575	InChI=1S/C27H34FN3O6/c1-17-13-31(27(34)20-8-6-7-9-22(20)28)18(2)15-37-23-12-19(29-25(32)16-35-4)10-11-21(23)26(33)30(3)14-24(17)36-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,29,32)/t17-,18+,24-/m1/s1		chebi:24995		lincs	LSM-22170;	;formula	C27H34FN3O6
chebi:19543				2-dehydro-L-idonic acid		2-Keto-L-gulonate	L-Ketoidonic acid	2-Oxo-l-gulonic acid	L-Sorbosonate	L-sorbosonic acid	3-keto-L-Gulonic acid	2-Keto-L-gulonic acid	L-xylo-2-Hexulosonic acid	2-Dehydro-L-idonic acid	194.13940	C6H10O7	L-xylo-hex-2-ulosonic acid	L-Xylohexulosonic acid	L-Sorbosonic acid	VBUYCZFBVCCYFD-NUNKFHFFSA-N	L-Ketoidonate	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m0/s1	L-xylo-Hex-2-ulosonic acid	OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C(O)=O		chebi:24963		beilstein	1726798;	;cas	526-98-7;	;formula	C6H10O7
chebi:115293				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		468.546	C25H32N4O5	InChI=1S/C25H32N4O5/c1-16-13-29(24(31)19-8-10-26-11-9-19)17(2)15-34-22-7-6-20(27-18(3)30)12-21(22)25(32)28(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17-,23-/m0/s1	WMTZQZROEPTADL-QQMNAOGKSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=NC=C3		chebi:24995		lincs	LSM-26750;	;formula	C25H32N4O5
chebi:17522		chebi:2556	chebi:13754	chebi:22298		alditol		(CH2O)nC2H6O2	alditols	Glycitol	Alditol	Sugar alcohol				wikipedia	Glycerin;	;kegg	C00717;	;formula	(CH2O)nC2H6O2
chebi:59466				phosphatidylinositol mannoside		mannosylphosphatidylinositols	phosphatidylinositol mannosides	PIM	mannosylphosphatidylinositol		chebi:24410		pmid	1702433;	;formula	
chebi:22950				butan-4-olide		butanolide	butan-4-olides		chebi:37581		formula	
chebi:64066				CGP 78608(1+)		InChI=1S/C11H13BrN3O5P/c1-5(21(18,19)20)13-4-6-2-7(12)3-8-9(6)15-11(17)10(16)14-8/h2-3,5,13H,4H2,1H3,(H,14,16)(H,15,17)(H2,18,19,20)/p+1/t5-/m0/s1	DPFHVUSPVHRVFL-YFKPBYRVSA-O	CGP 78608 cation	C11H14BrN3O5P	379.12400	C[C@@H]([NH2+]Cc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O				formula	C11H14BrN3O5P
chebi:66322				WF14865A		InChI=1S/C16H25N5O5/c1-3-8(2)10(21-14(23)11-12(26-11)15(24)25)13(22)18-6-4-5-9-7-19-16(17)20-9/h7-8,10-12H,3-6H2,1-2H3,(H,18,22)(H,21,23)(H,24,25)(H3,17,19,20)/t8?,10-,11-,12-/m0/s1	367.40020	CCC(C)[C@H](NC(=O)[C@H]1O[C@@H]1C(O)=O)C(=O)NCCCc1c[nH]c(N)n1	DCFQVVMHERPAGJ-GIQBOEGQSA-N	(2S,3S)-3-{[(2R)-1-{[3-(2-amino-1H-imidazol-4-yl)propyl]amino}-3-methyl-1-oxopentan-2-yl]carbamoyl}oxirane-2-carboxylic acid	4-[3-[N-[[(2S,3S)-3-trans-carboxyoxiran-2-yl]carbonyl]-L-isoleucyl]aminopropanyl]-1H-imidazol-2-yl amine	C16H25N5O5		chebi:35735	chebi:32955	chebi:25384		reaxys	8652543;	;formula	C16H25N5O5;	;pmid	10908107
chebi:64165				clobenpropit dihydrobromide		470.65300	C14H19Br2ClN4S	InChI=1S/C14H17ClN4S.2BrH/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13;;/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19);2*1H	clobenpropit hydrobromide	JIJQPEZAVLJZBO-UHFFFAOYSA-N	Br.Br.Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1	3-(1H-imidazol-4-yl)propyl N-(4-chlorobenzyl)carbamimidothioate dihydrobromide				cas	145231-35-2;	;reaxys	584034;	;formula	C14H19Br2ClN4S
chebi:84062				nonyl palmitate		CCCCCCCCCCCCCCCC(=O)OCCCCCCCCC	InChI=1S/C25H50O2/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25(26)27-24-22-20-18-10-8-6-4-2/h3-24H2,1-2H3	nonyl hexadecanoate	C25H50O2	382.66330	SDPZWRKQPQDSQW-UHFFFAOYSA-N		chebi:25835	chebi:10036		reaxys	1913811;	;formula	C25H50O2;	;pmid	15070765
chebi:127192				3-[(3aS,4S,9bR)-1-(2-cyclopropyl-1-oxoethyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile		C25H27N3O2	FSPATWAOIFILJZ-QFZRFWILSA-N	InChI=1S/C25H27N3O2/c1-27-22-8-7-19(18-4-2-3-17(11-18)14-26)13-21(22)25-20(23(27)15-29)9-10-28(25)24(30)12-16-5-6-16/h2-4,7-8,11,13,16,20,23,25,29H,5-6,9-10,12,15H2,1H3/t20-,23-,25-/m1/s1	CN1[C@@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)CC5CC5)CO	401.502				lincs	LSM-38752;	;formula	C25H27N3O2
chebi:64328				lysidine		2-lysylcytidine	371.38890	N(6)-[4-imino-1-(beta-D-ribofuranosyl)-1,4-dihydropyrimidin-2-yl]-L-lysine	N[C@@H](CCCCNc1nc(=N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O	k(2)C	InChI=1S/C15H25N5O6/c16-8(14(24)25)3-1-2-5-18-15-19-10(17)4-6-20(15)13-12(23)11(22)9(7-21)26-13/h4,6,8-9,11-13,21-23H,1-3,5,7,16H2,(H,24,25)(H2,17,18,19)/t8-,9+,11+,12+,13+/m0/s1	MDWUIKMWKDMPDE-IINAIABHSA-N	C15H25N5O6		chebi:23524	chebi:83822		cas	144796-96-3;	;wikipedia	Lysidine_(nucleoside);	;pmid	21435031	15894617	14527414	19233850	19944692	17998287	16039592	3132458	18073113	20139989	19847269	18788046	8743586	1698276;	;formula	C15H25N5O6
chebi:123930				(2R,3R)-10-(dimethylamino)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		349.468	HCLZIYRXDXOJEK-CPUCHLNUSA-N	C19H31N3O3	InChI=1S/C19H31N3O3/c1-13-10-22(14(2)12-23)19(24)15-8-7-9-16(21(5)6)18(15)25-17(13)11-20(3)4/h7-9,13-14,17,23H,10-12H2,1-6H3/t13-,14-,17+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)C)[C@H](C)CO		chebi:23665		lincs	LSM-35372;	;formula	C19H31N3O3
chebi:102260				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		ZWJVDCAUIXXXGX-BQCJVYABSA-N	InChI=1S/C20H28N2O6/c1-3-6-21-18(24)9-13-8-15-14-7-12(22-19(25)11-26-2)4-5-16(14)28-20(15)17(10-23)27-13/h4-5,7,13,15,17,20,23H,3,6,8-11H2,1-2H3,(H,21,24)(H,22,25)/t13-,15-,17+,20+/m0/s1	392.447	C20H28N2O6	CCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)COC				lincs	LSM-13614;	;formula	C20H28N2O6
chebi:66982				mycophenolic acid O-acyl-glucuronide(1-)		mycophenolic acid-O-acyl-beta-D-glucopyranuronoside(1-)	mycophenolic acid acyl glucuronide(1-)	C23H27O12	InChI=1S/C23H28O12/c1-9(4-6-11-15(25)14-12(8-33-22(14)31)10(2)19(11)32-3)5-7-13(24)34-23-18(28)16(26)17(27)20(35-23)21(29)30/h4,16-18,20,23,25-28H,5-8H2,1-3H3,(H,29,30)/p-1/b9-4+/t16-,17-,18+,20-,23+/m0/s1	COc1c(C)c2COC(=O)c2c(O)c1C\\C=C(/C)CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O	mycophenolic acid acyl-glucuronide(1-)	1-O-[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoyl]-beta-D-glucopyranuronate	495.45330	mycophenolic acid O-acyl-glucuronide anion	AcMPAG(1-)	QBMSTEZXAMABFF-UEARNRKISA-M	mycophenolic acid O-acyl-glucuronide		chebi:63551		pmid	22294686;	;formula	C23H27O12
chebi:9653				tranylcypromine sulfate		Parnate	Tranylcypromine sulfate	2C9H12N.O4S				cas	13492-01-8;	;kegg	D00826;	;formula	2C9H12N.O4S
chebi:121855				3-amino-4,6-dimethyl-2-thieno[2,3-b]pyridinecarboxylic acid methyl ester		ZMZJLJJFYBUPKH-UHFFFAOYSA-N	CC1=CC(=NC2=C1C(=C(S2)C(=O)OC)N)C	C11H12N2O2S	236.292	InChI=1S/C11H12N2O2S/c1-5-4-6(2)13-10-7(5)8(12)9(16-10)11(14)15-3/h4H,12H2,1-3H3				lincs	LSM-33298;	;formula	C11H12N2O2S
chebi:111335				2-(2-methoxyphenyl)-N-[(3-methyl-2-thiophenyl)methylideneamino]-4-quinolinecarboxamide		DNYGCFCSLRQZIP-UHFFFAOYSA-N	C23H19N3O2S	InChI=1S/C23H19N3O2S/c1-15-11-12-29-22(15)14-24-26-23(27)18-13-20(17-8-4-6-10-21(17)28-2)25-19-9-5-3-7-16(18)19/h3-14H,1-2H3,(H,26,27)	CC1=C(SC=C1)C=NNC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CC=C4OC	401.483				lincs	LSM-22791;	;formula	C23H19N3O2S
chebi:108676				1-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-fluorophenyl)urea		InChI=1S/C30H41FN4O4/c1-20-16-35(21(2)19-36)29(37)25-10-7-11-26(33-30(38)32-24-14-12-23(31)13-15-24)28(25)39-27(20)18-34(3)17-22-8-5-4-6-9-22/h7,10-15,20-22,27,36H,4-6,8-9,16-19H2,1-3H3,(H2,32,33,38)/t20-,21+,27-/m0/s1	C30H41FN4O4	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	COSGGAMFLVSIQD-ISCCLHIJSA-N	540.670				lincs	LSM-20075;	;formula	C30H41FN4O4
chebi:127244				(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)F)[C@@H](C)CO	ONQMEPPIAFCLFG-RLSLOFABSA-N	482.591	C27H35FN4O3	InChI=1S/C27H35FN4O3/c1-19-15-32(20(2)18-33)27(34)24-13-22(7-6-12-30(3)4)14-29-26(24)35-25(19)17-31(5)16-21-8-10-23(28)11-9-21/h8-11,13-14,19-20,25,33H,12,15-18H2,1-5H3/t19-,20-,25-/m0/s1				lincs	LSM-38804;	;formula	C27H35FN4O3
chebi:107851				N-(2-furanylmethyl)-5,7-dimethyl-6-[(3-methylphenyl)methyl]-3-pyrazolo[1,5-a]pyrimidinecarboxamide		OBUVLPAOWIXQOS-UHFFFAOYSA-N	CC1=CC(=CC=C1)CC2=C(N3C(=C(C=N3)C(=O)NCC4=CC=CO4)N=C2C)C	InChI=1S/C22H22N4O2/c1-14-6-4-7-17(10-14)11-19-15(2)25-21-20(13-24-26(21)16(19)3)22(27)23-12-18-8-5-9-28-18/h4-10,13H,11-12H2,1-3H3,(H,23,27)	C22H22N4O2	374.437				lincs	LSM-19228;	;formula	C22H22N4O2
chebi:110793				(5S,6R,9S)-14-[[anilino(oxo)methyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C	C30H38N6O6	578.660	AHCGLCWYVPJPSC-UYXZNNOOSA-N	InChI=1S/C30H38N6O6/c1-18-15-36(30(39)33-27-20(3)34-42-21(27)4)19(2)17-41-25-14-23(32-29(38)31-22-10-8-7-9-11-22)12-13-24(25)28(37)35(5)16-26(18)40-6/h7-14,18-19,26H,15-17H2,1-6H3,(H,33,39)(H2,31,32,38)/t18-,19+,26-/m1/s1		chebi:24995		lincs	LSM-22237;	;formula	C30H38N6O6
chebi:78742				prunetin 4'-O-glucoside		prunetin 4'-O-glucoside	4'-(beta-D-glucosyloxy)- 5-hydroxy-7-methoxyisoflavone	InChI=1S/C22H22O10/c1-29-12-6-14(24)17-15(7-12)30-9-13(18(17)25)10-2-4-11(5-3-10)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1	446.40410	C22H22O10	prunitrin	4-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-3-yl)phenyl beta-D-glucopyranoside	5,4'-dihydroxy-7-methoxyisoflavone 4'-O-beta-D-glucoside	COc1cc(O)c2c(c1)occ(-c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1)c2=O	OFUWGCQDMVDLIR-RECXWPGBSA-N	prunetrin		chebi:38756	chebi:74630	chebi:38755		pmid	21262337;	;formula	C22H22O10
chebi:57327				(S)-methylmalonyl-CoA(5-)		(S)-methylmalonyl-CoA	MZFOKIKEPGUZEN-IBNUZSNCSA-I	C[C@@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C25H35N7O19P3S	InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t12-,13+,16+,17+,18-,22+/m0/s1	862.56700				formula	C25H35N7O19P3S
chebi:102120				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		InChI=1S/C28H28FN3O5/c29-19-3-1-2-18(10-19)15-31-26(34)14-21-13-23-22-12-20(32-27(35)11-17-6-8-30-9-7-17)4-5-24(22)37-28(23)25(16-33)36-21/h1-10,12,21,23,25,28,33H,11,13-16H2,(H,31,34)(H,32,35)/t21-,23-,25+,28+/m0/s1	505.538	C28H28FN3O5	JTKPUOMASGTZAW-GUAPPOABSA-N	C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCC5=CC(=CC=C5)F				lincs	LSM-13480;	;formula	C28H28FN3O5
chebi:106708				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		LLKOVVHLWKWLBT-CLCXKQKWSA-N	InChI=1S/C21H33N3O6S/c1-7-20(25)24-11-14(2)19(29-5)12-23(4)21(26)17-10-16(22-31(6,27)28)8-9-18(17)30-13-15(24)3/h8-10,14-15,19,22H,7,11-13H2,1-6H3/t14-,15-,19+/m1/s1	CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C	C21H33N3O6S	455.570		chebi:24995		lincs	LSM-18065;	;formula	C21H33N3O6S
chebi:70797				1-deoxy-11-oxopentalenic acid		QNHNMKVZFMGGJB-LIEMUPCESA-N	1-deoxy-11-ketopentalenic acid	C15H20O3	248.31750	InChI=1S/C15H20O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/t8-,9-,11+,15-/m1/s1	[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)C[C@@]1([H])C(=C2)C(O)=O	(1S,3aR,5aS,8aR)-1,7,7-trimethyl-2-oxo-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid		chebi:79020	chebi:35952		metacyc	CPD-13625;	;formula	C15H20O3;	;pmid	16704250
chebi:109584				6-[(2-ethylphenyl)sulfamoyl]-4-oxo-N-(2-oxolanylmethyl)-1H-quinoline-3-carboxamide		GFFHTABJSQSYGU-UHFFFAOYSA-N	InChI=1S/C23H25N3O5S/c1-2-15-6-3-4-8-20(15)26-32(29,30)17-9-10-21-18(12-17)22(27)19(14-24-21)23(28)25-13-16-7-5-11-31-16/h3-4,6,8-10,12,14,16,26H,2,5,7,11,13H2,1H3,(H,24,27)(H,25,28)	CCC1=CC=CC=C1NS(=O)(=O)C2=CC3=C(C=C2)NC=C(C3=O)C(=O)NCC4CCCO4	455.529	C23H25N3O5S				lincs	LSM-21012;	;formula	C23H25N3O5S
chebi:97487				(2R,3S,4S)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenylazetidine-1-carboxamide		InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16+,17-/m0/s1	C18H16FN3O2	325.338	NDKYDEPQZPJKDZ-BBWFWOEESA-N	C1=CC=C(C=C1)[C@@H]2[C@H](N([C@H]2C#N)C(=O)NC3=CC(=CC=C3)F)CO				lincs	LSM-8866;	;formula	C18H16FN3O2
chebi:112885				1-(3,4-dimethoxyphenyl)-N-propan-2-yl-1-cyclopentanecarboxamide		291.386	WRRAZMNKERJOCO-UHFFFAOYSA-N	InChI=1S/C17H25NO3/c1-12(2)18-16(19)17(9-5-6-10-17)13-7-8-14(20-3)15(11-13)21-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,18,19)	C17H25NO3	CC(C)NC(=O)C1(CCCC1)C2=CC(=C(C=C2)OC)OC		chebi:51681		lincs	LSM-24295;	;formula	C17H25NO3
chebi:118354				3-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]benzenesulfonamide		C19H27FN2O5S	KSBPLIKBKJINFF-BPQIPLTHSA-N	C1CCN(CC1)C(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	InChI=1S/C19H27FN2O5S/c20-14-5-4-6-16(11-14)28(25,26)21-17-8-7-15(27-18(17)13-23)12-19(24)22-9-2-1-3-10-22/h4-6,11,15,17-18,21,23H,1-3,7-10,12-13H2/t15-,17+,18-/m1/s1	414.493				lincs	LSM-29803;	;formula	C19H27FN2O5S
chebi:104992				N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-pyridinecarboxamide		CC(=NNC(=O)C1=CC=CC=N1)CC(=O)NC2=CC=C(C=C2)F	InChI=1S/C16H15FN4O2/c1-11(20-21-16(23)14-4-2-3-9-18-14)10-15(22)19-13-7-5-12(17)6-8-13/h2-9H,10H2,1H3,(H,19,22)(H,21,23)	YZHSDKOZLVOGDU-UHFFFAOYSA-N	314.315	C16H15FN4O2		chebi:26420	chebi:33859		lincs	LSM-16355;	;formula	C16H15FN4O2
chebi:116321				1-(5-bicyclo[2.2.1]hept-2-enylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine		C19H23F3N2	FIAOAIAXJRLEKI-UHFFFAOYSA-N	C1CN(CCN1CC2CC3CC2C=C3)C4=CC=CC(=C4)C(F)(F)F	InChI=1S/C19H23F3N2/c20-19(21,22)17-2-1-3-18(12-17)24-8-6-23(7-9-24)13-16-11-14-4-5-15(16)10-14/h1-5,12,14-16H,6-11,13H2	336.395				lincs	LSM-27775;	;formula	C19H23F3N2
chebi:16121		chebi:12558	chebi:21512	chebi:21578	chebi:16156	chebi:7118		N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide		[H][C@]1(O[C@@](C[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	beta-D-GalNAc-(1->4)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	C50H86N3O26R	1145.22230	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside		chebi:36541		kegg	C04924	G00176;	;formula	C50H86N3O26R
chebi:97888				LSM-9267		UZVKIEFCDOWORH-DBOLQNLKSA-N	C24H20FN3O5	449.432	InChI=1S/C24H20FN3O5/c25-17-6-2-1-5-14(17)15-7-8-18-21-20(24(32)33)16(12-29)19(11-27(18)23(15)31)28(21)22(30)13-4-3-9-26-10-13/h1-10,16,19-21,29H,11-12H2,(H,32,33)/t16-,19-,20+,21+/m1/s1	C1[C@@H]2[C@H]([C@@H]([C@@H](N2C(=O)C3=CN=CC=C3)C4=CC=C(C(=O)N41)C5=CC=CC=C5F)C(=O)O)CO				lincs	LSM-9267;	;formula	C24H20FN3O5
chebi:64000				N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+)		InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3/p+1	SKF 83959(1+)	318.81800	C[NH+]1CCc2c(cc(O)c(O)c2Cl)C(C1)c1cccc(C)c1	SKF 83959 cation	C18H21ClNO2	JXMYTVOBSFOHAF-UHFFFAOYSA-O	6-chloro-7,8-dihydroxy-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepinium				formula	C18H21ClNO2
chebi:124366				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	474.594	InChI=1S/C25H38N4O5/c1-15(2)26-25(33)28(5)13-22-16(3)12-29(17(4)14-30)23(31)11-19-10-20(8-9-21(19)34-22)27-24(32)18-6-7-18/h8-10,15-18,22,30H,6-7,11-14H2,1-5H3,(H,26,33)(H,27,32)/t16-,17+,22-/m0/s1	C25H38N4O5	DCTUMTORVFHGKV-JKSBSHDWSA-N				lincs	LSM-35808;	;formula	C25H38N4O5
chebi:108442				N-(3-methoxyphenyl)-3-[(4-methylphenyl)thio]propanamide		CC1=CC=C(C=C1)SCCC(=O)NC2=CC(=CC=C2)OC	C17H19NO2S	301.405	AWZDQXXQISBJBK-UHFFFAOYSA-N	InChI=1S/C17H19NO2S/c1-13-6-8-16(9-7-13)21-11-10-17(19)18-14-4-3-5-15(12-14)20-2/h3-9,12H,10-11H2,1-2H3,(H,18,19)		chebi:13248		lincs	LSM-19818;	;formula	C17H19NO2S
chebi:62815				alpha-D-GlcNS(6S)-(1->4)-L-IdoUA(2S)		2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-L-idopyranuronic acid	C12H21NO20S3	4-O-[2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl]-2-O-sulfo-L-idopyranuronic acid	595.48500	JGMWIGKDFDNBLI-OGRCKCSZSA-N	GlcNS6OS-IdoA2OS	OC1O[C@H]([C@@H](O[C@H]2O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2NS(O)(=O)=O)[C@H](O)[C@H]1OS(O)(=O)=O)C(O)=O	InChI=1S/C12H21NO20S3/c14-4-2(1-29-35(23,24)25)30-12(3(5(4)15)13-34(20,21)22)32-7-6(16)8(33-36(26,27)28)11(19)31-9(7)10(17)18/h2-9,11-16,19H,1H2,(H,17,18)(H,20,21,22)(H,23,24,25)(H,26,27,28)/t2-,3-,4-,5-,6+,7+,8-,9-,11?,12-/m1/s1		chebi:37909		pmid	16860191;	;formula	C12H21NO20S3
chebi:79439				3beta-Chloro-N,N-bis(2-chloroethyl)-androst-5-en-17beta-amine		WSFHWKVFVZZVNI-FQJIPJFPSA-N	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](Cl)CC[C@]34C)[C@@H]1CC[C@@H]2N(CCCl)CCCl	C23H36Cl3N	432.89800	InChI=1S/C23H36Cl3N/c1-22-9-7-17(26)15-16(22)3-4-18-19-5-6-21(27(13-11-24)14-12-25)23(19,2)10-8-20(18)22/h3,17-21H,4-15H2,1-2H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1				kegg	C14914;	;formula	C23H36Cl3N
chebi:105401				3-(2,2-dichloroethenyl)-N-[(2-fluorophenyl)methylideneamino]-2,2-dimethyl-1-cyclopropanecarboxamide		FKTAOUGCEILMEG-UHFFFAOYSA-N	C15H15Cl2FN2O	InChI=1S/C15H15Cl2FN2O/c1-15(2)10(7-12(16)17)13(15)14(21)20-19-8-9-5-3-4-6-11(9)18/h3-8,10,13H,1-2H3,(H,20,21)	329.197	CC1(C(C1C(=O)NN=CC2=CC=CC=C2F)C=C(Cl)Cl)C				lincs	LSM-16764;	;formula	C15H15Cl2FN2O
chebi:64834				menaquinol-7		2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-3-methylnaphthalene-1,4-diol	C46H66O2	InChI=1S/C46H66O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32,47-48H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+	651.01500	VFGNPJRRTKMYKN-LJWNYQGCSA-N	menaquinol-7	MKH2-7	menaquinol(7)	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1c(C)c(O)c2ccccc2c1O		chebi:18151		cas	39776-47-1;	;metacyc	CPD-12125;	;formula	C46H66O2;	;reaxys	3087757
chebi:70881				N-octadecenoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		15-methyl-N-octadecenoylhexadecasphing-4-enine-1-phosphocholine	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C40H79N2O6P		chebi:70775		formula	C40H79N2O6P
chebi:74921				L-685,458		(5S)-[tert-butoxycarbonylamino-6-phenyl-(4R)-hydroxy-(2R)-benzylhexanoyl]-L-Leu-L-Phe-NH2	{1(S)-benzyl-4(R)-[1-(1(S)-carbamoyl-2-phenylethylcarbamoyl)-1(S)-3-methyl-butylcarbamoyl]-2(R)-hydroxy-5-phenylpentyl}carbamic acid tert-butyl ester	InChI=1S/C39H52N4O6/c1-26(2)21-33(37(47)41-32(35(40)45)24-29-19-13-8-14-20-29)42-36(46)30(22-27-15-9-6-10-16-27)25-34(44)31(23-28-17-11-7-12-18-28)43-38(48)49-39(3,4)5/h6-20,26,30-34,44H,21-25H2,1-5H3,(H2,40,45)(H,41,47)(H,42,46)(H,43,48)/t30-,31+,32+,33+,34-/m1/s1	N-{(2R,4R,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-leucyl-L-phenylalaninamide	MURCDOXDAHPNRQ-ZJKZPDEISA-N	672.85340	{(1S)-benzyl-(4R)-[1-((1S)-carbamoyl-2-phenyl-ethylcarbamoyl)-(1S)-3-methyl-butyl-carbamoyl]-(2R)-hydroxy-5-phenyl-pentyl} carbamic acid tert-butyl ester	(1S,2R,4R)-{1-benzyl-4-[1-(1S)-carbamoyl-(2-phenylethylcarbamoyl)-(1S)-3-methylbutylcarbamoyl]-2-hydroxy-5-phenylpentyl}carbamic acid tert-butyl ester	C39H52N4O6	L-685458	CC(C)C[C@H](NC(=O)[C@@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O		chebi:23003	chebi:16670	chebi:29347	chebi:35681		reaxys	8816919;	;formula	C39H52N4O6;	;pmid	10864326	10913280	10801983
chebi:9589				ticlopidine hydrochloride		InChI=1S/C14H14ClNS.ClH/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14;/h1-4,6,8H,5,7,9-10H2;1H	Ticlid	C14H15Cl2NS	Ticlopid	Ticlodone	[H+].[Cl-].Clc1ccccc1CN1CCc2sccc2C1	MTKNGOHFNXIVOS-UHFFFAOYSA-N	C14H14ClNS.HCl	Tiklyd	Ticlopidine HCl	5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine hydrochloride	300.24704				beilstein	4037097;	;cas	53885-35-1;	;kegg	D01028;	;formula	C14H15Cl2NS	C14H14ClNS.HCl;	;drugbank	DB00208
chebi:2674				amodiaquine		C20H22ClN3O	Amodiaquine	CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O	amodiaquina	OVCDSSHSILBFBN-UHFFFAOYSA-N	InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)	amodiaquine	amodiaquinum	355.86100	4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol				wikipedia	Amodiaquine;	;beilstein	300962;	;lincs	LSM-4042;	;kegg	C07626	D02922;	;pdbechem	CQA;	;formula	C20H22ClN3O;	;patent	US2474821;	;cas	86-42-0;	;drugbank	DB00613;	;pmid	26647924	26597254	11044276	17222819	27031231	26206402	18419816	17046445	19245687	26735991	18855526	26900802	26930583	19024339	11971651	26851641	8885219;	;reaxys	300962
chebi:327995				tyraminium		C8H12NO	tyraminium cation	138.18700	InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2/p+1	DZGWFCGJZKJUFP-UHFFFAOYSA-O	2-(4-hydroxyphenyl)ethanaminium	tyramine	tyraminium(1+)	[NH3+]CCc1ccc(O)cc1				metacyc	TYRAMINE;	;formula	C8H12NO
chebi:111936				1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		C24H40N4O4	InChI=1S/C24H40N4O4/c1-7-11-25-24(30)26-19-9-10-21-20(13-19)23(29)27(5)15-22(31-6)17(3)14-28(12-8-2)18(4)16-32-21/h9-10,13,17-18,22H,7-8,11-12,14-16H2,1-6H3,(H2,25,26,30)/t17-,18+,22-/m0/s1	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CCC)C	448.600	RPQYAYCERJLDHX-SVMVAKDDSA-N		chebi:24995		lincs	LSM-23349;	;formula	C24H40N4O4
chebi:128273				[(8S,9R,10S)-9-[4-(2-fluorophenyl)phenyl]-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C26H29FN4O/c27-23-6-2-1-5-22(23)20-7-9-21(10-8-20)26-24-16-30(15-19-13-28-18-29-14-19)11-3-4-12-31(24)25(26)17-32/h1-2,5-10,13-14,18,24-26,32H,3-4,11-12,15-17H2/t24-,25-,26-/m1/s1	XNSBVUHLLQGYEX-TWJOJJKGSA-N	432.534	C26H29FN4O	C1CCN2[C@H](CN(C1)CC3=CN=CN=C3)[C@H]([C@H]2CO)C4=CC=C(C=C4)C5=CC=CC=C5F				lincs	LSM-39828;	;formula	C26H29FN4O
chebi:101103				LSM-12472		KEOFNYFHDQHRAV-WENCSYSZSA-N	C29H35N3O3	473.608	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	InChI=1S/C29H35N3O3/c1-21-16-32(22(2)19-33)29(34)27-11-7-6-10-26(27)25-9-5-4-8-24(25)20-35-28(21)18-31(3)17-23-12-14-30-15-13-23/h4-15,21-22,28,33H,16-20H2,1-3H3/t21-,22+,28+/m1/s1		chebi:18000		lincs	LSM-12472;	;formula	C29H35N3O3
chebi:79313				glycosinolic acid		glycosinolic acids		chebi:25704		formula	
chebi:97666				N-[(5R,6R,9S)-8-(2-fluorobenzoyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		C32H36FN3O5	QUELGMPZNWRZSJ-BXOOBUKZSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4F	561.645	InChI=1S/C32H36FN3O5/c1-21-18-36(32(39)25-12-8-9-13-27(25)33)22(2)20-41-28-17-24(34-30(37)16-23-10-6-5-7-11-23)14-15-26(28)31(38)35(3)19-29(21)40-4/h5-15,17,21-22,29H,16,18-20H2,1-4H3,(H,34,37)/t21-,22+,29+/m1/s1		chebi:24995		lincs	LSM-9045;	;formula	C32H36FN3O5
chebi:28326		chebi:19542	chebi:1069		2-dehydro-D-xylonate		D-threo-pent-2-ulosonate	InChI=1S/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h2-3,6-8H,1H2,(H,10,11)/p-1/t2-,3+/m1/s1	NKOHBIIOWAKHMF-GBXIJSLDSA-M	2-Dehydro-D-xylonate	[H][C@@](O)(CO)[C@]([H])(O)C(=O)C([O-])=O	163.10548	C5H7O6		chebi:24961	chebi:27346		beilstein	6633130;	;kegg	C02928;	;formula	C5H7O6
chebi:128661				N-(2-aminophenyl)-4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		InChI=1S/C39H43F3N6O5/c1-24-20-48(25(2)23-49)36(50)19-28-18-31(45-38(52)44-30-14-12-29(13-15-30)39(40,41)42)16-17-34(28)53-35(24)22-47(3)21-26-8-10-27(11-9-26)37(51)46-33-7-5-4-6-32(33)43/h4-18,24-25,35,49H,19-23,43H2,1-3H3,(H,46,51)(H2,44,45,52)/t24-,25-,35-/m0/s1	732.793	YPKBHAMQCQAOQB-FZLAZKPRSA-N	C39H43F3N6O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO		chebi:22702		lincs	LSM-40215;	;formula	C39H43F3N6O5
chebi:82602				zofenoprilat		325.44600	UQWLOWFDKAFKAP-WXHSDQCUSA-N	zofenoprilat	C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc1ccccc1	(4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-(phenylsulfanyl)-L-proline	InChI=1S/C15H19NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1	zofenoprilate	C15H19NO3S2	zofenoprilatum		chebi:21644	chebi:29256	chebi:35683		cas	75176-37-3;	;wikipedia	Zofenoprilat;	;pmid	2561143	1462853	20924096	16452552	23965518	19738489	11145066	23868084	1881459	1475237	21377823;	;formula	C15H19NO3S2;	;reaxys	6486825
chebi:133467				5alpha-pregnane-3,20beta-diol disulfate(2-)		C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)OS([O-])(=O)=O)[H])[H])(CC[C@]4([H])[C@H](OS([O-])(=O)=O)C)[H])C)[H])C	LSQGWMYMIHQKSA-PKGCTGQPSA-L	(20R)-5alpha-pregnane-3,20-diyl disulfate	C21H34O8S2	InChI=1S/C21H36O8S2/c1-13(28-30(22,23)24)17-6-7-18-16-5-4-14-12-15(29-31(25,26)27)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19H,4-12H2,1-3H3,(H,22,23,24)(H,25,26,27)/p-2/t13-,14+,15?,16+,17-,18+,19+,20+,21-/m1/s1	5alpha-pregnane-3,20R-diol disulfate(2-)	478.623	(5alpha,20R)-pregnane-3,20-diyl disulfate		chebi:133466		formula	C21H34O8S2
chebi:4683				dolasetron methanesulfonate		Dolasetron methanesulfonate	Anzemet	Dolasetron mesylate	C19H20N2O3.CH4O3S				cas	115956-13-3;	;kegg	D00725;	;formula	C19H20N2O3.CH4O3S
chebi:96419				N-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide		C27H33FN2O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@H](C)CO	KAJKYFHMOFZFFV-OSWQYVSFSA-N	InChI=1S/C27H33FN2O5S/c1-18-15-30(19(2)17-31)36(33,34)26-13-10-22(20-6-4-5-7-20)14-24(26)35-25(18)16-29(3)27(32)21-8-11-23(28)12-9-21/h6,8-14,18-19,25,31H,4-5,7,15-17H2,1-3H3/t18-,19+,25+/m0/s1	516.627				lincs	LSM-7798;	;formula	C27H33FN2O5S
chebi:65506				bistratamide G		528.62400	C25H32N6O5S	InChI=1S/C25H32N6O5S/c1-10(2)16-23-26-14(8-35-23)20(32)30-18(12(5)6)25-27-15(9-37-25)21(33)28-17(11(3)4)24-31-19(13(7)36-24)22(34)29-16/h8-12,16-18H,1-7H3,(H,28,33)(H,29,34)(H,30,32)/t16-,17-,18-/m0/s1	YDONFAWPMVOOTI-BZSNNMDCSA-N	(4S,11S,18S)-7-methyl-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1(5,8).1(12,15)12,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione	CC(C)[C@@H]1NC(=O)c2nc(oc2C)[C@@H](NC(=O)c2csc(n2)[C@@H](NC(=O)c2coc1n2)C(C)C)C(C)C		chebi:24613		chemspider	10250990;	;reaxys	9451867;	;formula	C25H32N6O5S;	;pmid	12608858
chebi:36071				cyclo-trialuminium(1+)		InChI=1S/3Al/q;;+1	cyclo-trialuminium(1+)	RQABLCVSFLKBHZ-UHFFFAOYSA-N	Al3	[Al+]1[Al]=[Al]1	80.94461		chebi:33631		gmelin	532353;	;formula	Al3
chebi:32261				Trimebutine maleate		C22H30NO5.C4H3O4	Trimebutine maleate				cas	34140-59-5;	;kegg	D01500;	;formula	C22H30NO5.C4H3O4
chebi:119781				N-[[4-(diethylamino)phenyl]methylideneamino]-2-furancarboxamide		NUFJVJRIKWMAHU-UHFFFAOYSA-N	CCN(CC)C1=CC=C(C=C1)C=NNC(=O)C2=CC=CO2	InChI=1S/C16H19N3O2/c1-3-19(4-2)14-9-7-13(8-10-14)12-17-18-16(20)15-6-5-11-21-15/h5-12H,3-4H2,1-2H3,(H,18,20)	C16H19N3O2	285.342		chebi:36055		lincs	LSM-31225;	;formula	C16H19N3O2
chebi:104369				2-fluoro-N-[(5R,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C	FSOYZNCORKLRQF-QQMNAOGKSA-N	457.539	C25H32FN3O4	InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-12-18(27-24(30)19-8-6-7-9-21(19)26)10-11-20(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17-,23-/m0/s1		chebi:24995		lincs	LSM-15733;	;formula	C25H32FN3O4
chebi:62677				alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc		6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)15(35)10(5-30)44-26(22)45-20-11(27-7(2)31)23(40)42-9(4-29)14(20)34/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15-,16+,17-,18-,19+,20+,21-,22+,23-,24-,25+,26-/m0/s1	alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-alpha-D-GalNAc	alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosamine	Galalpha1-3(Fucalpha1-2)Galbeta1-3GalNAcalpha	alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosamine	C26H45NO20	alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc	691.63020	blood group B type 3 tetrasaccharide	Gala1-3(Fuca1-2)Galb1-3GalNAca	UTKJZGYXPDLBQS-VQEPVDRHSA-N		chebi:62678		pmid	10442639	25568069;	;formula	C26H45NO20
chebi:68275				(+)-jasplakinolide Z2		C37H49BrN4O7	COC(=O)C[C@@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\\C(C)=C\\[C@H](C)C[C@H](C)O)c1ccc(O)cc1	SAOHIQDCGBINCP-KVSNERESSA-N	741.71200	N-[(2S,4E,6R,8S)-8-hydroxy-2,4,6-trimethylnon-4-enoyl]-L-alanyl-2-bromo-N-[(1R)-1-(4-hydroxyphenyl)-3-methoxy-3-oxopropyl]-Nalpha-methyl-D-tryptophanamide	InChI=1S/C37H49BrN4O7/c1-21(16-22(2)18-24(4)43)17-23(3)35(46)39-25(5)37(48)42(6)32(19-29-28-10-8-9-11-30(28)40-34(29)38)36(47)41-31(20-33(45)49-7)26-12-14-27(44)15-13-26/h8-16,22-25,31-32,40,43-44H,17-20H2,1-7H3,(H,39,46)(H,41,47)/b21-16+/t22-,23-,24-,25-,31+,32+/m0/s1		chebi:23643	chebi:25248		reaxys	21404707;	;formula	C37H49BrN4O7;	;pmid	21241058
chebi:114670				N-(1H-benzimidazol-2-yl)-4-(dimethylsulfamoyl)benzamide		CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)NC2=NC3=CC=CC=C3N2	344.390	InChI=1S/C16H16N4O3S/c1-20(2)24(22,23)12-9-7-11(8-10-12)15(21)19-16-17-13-5-3-4-6-14(13)18-16/h3-10H,1-2H3,(H2,17,18,19,21)	CPMUZVRDGXEAOX-UHFFFAOYSA-N	C16H16N4O3S		chebi:35358		lincs	LSM-26132;	;formula	C16H16N4O3S
chebi:104974				3-(3-chlorophenyl)-1-(3-hydroxypropyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea		InChI=1S/C21H22ClN3O3/c1-14-5-2-6-15-11-16(20(27)24-19(14)15)13-25(9-4-10-26)21(28)23-18-8-3-7-17(22)12-18/h2-3,5-8,11-12,26H,4,9-10,13H2,1H3,(H,23,28)(H,24,27)	C21H22ClN3O3	FQTWCLMMQRCMNF-UHFFFAOYSA-N	CC1=CC=CC2=C1NC(=O)C(=C2)CN(CCCO)C(=O)NC3=CC(=CC=C3)Cl	399.871				lincs	LSM-16337;	;formula	C21H22ClN3O3
chebi:69637				dustanin		(15alpha)-hopane-15,22-diol	CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C	444.73270	InChI=1S/C30H52O2/c1-25(2)14-9-15-28(6)21(25)13-17-29(7)22(28)10-11-23-27(5)16-12-19(26(3,4)32)20(27)18-24(31)30(23,29)8/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24-,27-,28-,29+,30-/m0/s1	C30H52O2	YARKUPNYWCQHFO-ZUXTZSAESA-N				pmid	21995505;	;formula	C30H52O2;	;reaxys	3085729
chebi:59757				dihydroergotamine tartrate		AYYQJUDESMECLY-QCMZQTNXSA-N	bis(5'alpha-benzyl-9,10alpha-dihydro-12'-hydroxy-2'-methylergotaman-3',6',18-trione) (R-(R*,R*))-tartrate	9,10-dihydroergotamine L-tartrate	1317.44160	C70H80N10O16	O[C@H]([C@@H](O)C(O)=O)C(O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O	9,10-dihydroergotamine (R,R)-tartrate	dihydroergotamine (R,R)-tartrate	dihydroergotamine L-tartrate	9,10-dihydroergotamine tartrate	InChI=1S/2C33H37N5O5.C4H6O6/c2*1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21-,23-,25-,26+,27+,32-,33+;1-,2-/m111/s1	Bis[(10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman] (2R,3R)-2,3-dihydroxybutanedioate				cas	5989-77-5;	;beilstein	10757774;	;kegg	D07838;	;formula	C70H80N10O16
chebi:125344				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-thiazolyl)acetamide		HOVDDXWDVMUCEB-OXCBMLQPSA-N	509.619	C1C[C@@H]2[C@H](COC[C@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@@H]1CC(=O)NC5=NC=CS5	InChI=1S/C27H31N3O5S/c31-20-16-30(15-19-6-8-22(9-7-19)34-21-4-2-1-3-5-21)24-11-10-23(35-25(24)18-33-17-20)14-26(32)29-27-28-12-13-36-27/h1-9,12-13,20,23-25,31H,10-11,14-18H2,(H,28,29,32)/t20-,23-,24+,25-/m0/s1	C27H31N3O5S		chebi:35618		lincs	LSM-36816;	;formula	C27H31N3O5S
chebi:99177				N-[(2R,4aR,12aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide		CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6	C31H30FN3O7	GPWYEVCXUJXIOI-GDRRSRKRSA-N	InChI=1S/C31H30FN3O7/c1-35-24-9-8-20(14-29(36)33-15-18-6-10-26-27(12-18)41-17-40-26)42-28(24)16-39-25-11-7-19(13-22(25)31(35)38)34-30(37)21-4-2-3-5-23(21)32/h2-7,10-13,20,24,28H,8-9,14-17H2,1H3,(H,33,36)(H,34,37)/t20-,24-,28+/m1/s1	575.585				lincs	LSM-10556;	;formula	C31H30FN3O7
chebi:29679				Soyasaponin II		C47H76O17	IBZLICPLPYSFNZ-IVWMTKFPSA-N	913.098	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)C[C@@H](O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]1O	Soyasaponin II	InChI=1S/C47H76O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-37,39-41,48-56H,10-20H2,1-8H3,(H,57,58)/t21-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32-,33-,34+,35-,36+,37+,39-,40-,41+,43+,44-,45+,46+,47+/m0/s1				cas	55319-36-3;	;kegg	C12081;	;formula	C47H76O17
chebi:22475				amino acid amide				chebi:37622		formula	
chebi:80028				Barbamide		UGNRFJOMRFTXSQ-ITRHSTPOSA-N	CO\\C(C[C@H](C)C(Cl)(Cl)Cl)=C\\C(=O)N(C)[C@@H](Cc1ccccc1)c1nccs1	InChI=1S/C20H23Cl3N2O2S/c1-14(20(21,22)23)11-16(27-3)13-18(26)25(2)17(19-24-9-10-28-19)12-15-7-5-4-6-8-15/h4-10,13-14,17H,11-12H2,1-3H3/b16-13+/t14-,17-/m0/s1	461.83300	C20H23Cl3N2O2S		chebi:29348		kegg	C15693;	;formula	C20H23Cl3N2O2S
chebi:87344				diethylene glycol diacetate		Oxydiethylene acetate	CC(=O)OCCOCCOC(C)=O	190.19380	oxydi(ethane-2,1-diyl) diacetate	C8H14O5	InChI=1S/C8H14O5/c1-7(9)12-5-3-11-4-6-13-8(2)10/h3-6H2,1-2H3	UBPGILLNMDGSDS-UHFFFAOYSA-N		chebi:47622		cas	628-68-2;	;reaxys	1777856;	;formula	C8H14O5
chebi:55390				dicarbide(1-)		BLRXYTIIKIPJQL-UHFFFAOYSA-N	ethynide	InChI=1S/C2H/c1-2/h1H/q-1	C2(-)	C2H	25.02930	C#[C-]				gmelin	141178;	;formula	C2H
chebi:131511				(1S,2R)-tranylcypromine		trans-(-)-2-Phenylcyclopropanamine	C9H11N	InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m1/s1	trans-2-phenylcyclopropan-1-amine	[C@@H]1(C2=CC=CC=C2)[C@@H](N)C1	(1S,2R)-trans-tranylcypromine	AELCINSCMGFISI-BDAKNGLRSA-N	133.191	(1S,2R)-2-phenylcyclopropan-1-amine	(-)-Tranylcypromine	l-Tranylcypromine		chebi:131512		cas	3721-26-4;	;metacyc	CPD-17679;	;formula	C9H11N
chebi:8200				picolinamide		2-pyridinecarboxamide	Picolinamide	picolinoylamide	C6H6N2O	NC(=O)c1ccccn1	InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)	2-carbamoylpyridine	pyridine-2-carboxamide	IBBMAWULFFBRKK-UHFFFAOYSA-N	alpha-picolinamide	2-aminocarbonyl-pyridine	picolinic acid amide	122.12460		chebi:25529		beilstein	109617;	;kegg	C01950;	;formula	C6H6N2O;	;gmelin	406092;	;cas	1452-77-3;	;pmid	23465187;	;reaxys	109617
chebi:116067				1-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C21H34N4O4/c1-13(2)23-21(27)24-16-7-8-17-18(9-16)29-12-15(4)22-10-14(3)19(28-6)11-25(5)20(17)26/h7-9,13-15,19,22H,10-12H2,1-6H3,(H2,23,24,27)/t14-,15-,19+/m0/s1	C21H34N4O4	BCEADABJMKBPCA-YZVOILCLSA-N	406.520		chebi:24995		lincs	LSM-27523;	;formula	C21H34N4O4
chebi:50201				(R)-naringenin		272.25278	C15H12O5	Oc1ccc(cc1)[C@H]1CC(=O)c2c(O)cc(O)cc2O1	(2R)-naringenin	FTVWIRXFELQLPI-CYBMUJFWSA-N	(+)-(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one	(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone	InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m1/s1		chebi:50202		beilstein	90700;	;reaxys	90700;	;formula	C15H12O5;	;metacyc	CPD-14042
chebi:125928				(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC=CC=C3F)[C@@H](C)CO	InChI=1S/C27H35FN4O3/c1-19-15-32(20(2)18-33)27(34)23-13-21(9-8-12-30(3)4)14-29-26(23)35-25(19)17-31(5)16-22-10-6-7-11-24(22)28/h6-7,10-11,13-14,19-20,25,33H,12,15-18H2,1-5H3/t19-,20-,25-/m0/s1	482.591	C27H35FN4O3	VFKJMYCCVOFSSP-RLSLOFABSA-N				lincs	LSM-37495;	;formula	C27H35FN4O3
chebi:6198				(S)-azetidine-2-carboxylic acid		(S)-2-azetidinecarboxylic acid	(S)-(-)-Azetidine-2-carboxylic acid	(2S)-azetidine-2-carboxylic acid	[H][C@]1(CCN1)C(O)=O	101.10392	L-Azetidine 2-carboxylic acid	IADUEWIQBXOCDZ-VKHMYHEASA-N	InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1	(S)-azetidine-2-carboxylic acid	Azetidyl-2-carboxylic acid	C4H7NO2		chebi:38108		beilstein	80678	3648544;	;kegg	C08267;	;formula	C4H7NO2;	;cas	2133-34-8;	;pmid	5041194	1101962;	;knapsack	C00001343;	;reaxys	80678
chebi:58938				thiamine(1+) triphosphate(4-)		thiamine triphosphate trianion	thiamine triphosphate	IWLROWZYZPNOFC-UHFFFAOYSA-K	501.26300	C12H16N4O10P3S	InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p-3	thiamine triphosphate(3-)	Cc1ncc(C[n+]2csc(CCOP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)c2C)c(N)n1				formula	C12H16N4O10P3S
chebi:30661				thyronine		2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid	C15H15NO4	273.28394	NC(Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O	thyronine	InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)	KKCIOUWDFWQUBT-UHFFFAOYSA-N	O-(4-hydroxyphenyl)-DL-tyrosine		chebi:83925		beilstein	2947040;	;formula	C15H15NO4;	;gmelin	419747;	;cas	1034-10-2;	;pmid	15643926;	;reaxys	2947040
chebi:121775				2-oxo-N-(2-pyridinylmethyl)-1-benzopyran-3-carboxamide		280.279	C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)NCC3=CC=CC=N3	C16H12N2O3	InChI=1S/C16H12N2O3/c19-15(18-10-12-6-3-4-8-17-12)13-9-11-5-1-2-7-14(11)21-16(13)20/h1-9H,10H2,(H,18,19)	OPOWDKHBUXIGGC-UHFFFAOYSA-N				lincs	LSM-33218;	;formula	C16H12N2O3
chebi:63918				artesunate		artesunic acid	artesunatum	384.42080	dihydroqinghasu hemsuccinate	4-oxo-4-{[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10-yl]oxy}butanoic acid	artesunato	InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1	butanedioic acid, 1-[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl] ester	FIHJKUPKCHIPAT-AHIGJZGOSA-N	C19H28O8	[H][C@@]12CC[C@@]3(C)OO[C@@]11[C@@]([H])(CC[C@H]2C)[C@@H](C)[C@H](OC(=O)CCC(O)=O)O[C@]1([H])O3	AS	artesunate		chebi:63920	chebi:36244		wikipedia	Artesunate;	;cas	88495-63-0	182824-33-5;	;kegg	D02482;	;reaxys	6003212;	;formula	C19H28O8
chebi:115989				1-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C21H34N4O4/c1-13(2)23-21(27)24-16-7-8-17-18(9-16)29-12-15(4)22-10-14(3)19(28-6)11-25(5)20(17)26/h7-9,13-15,19,22H,10-12H2,1-6H3,(H2,23,24,27)/t14-,15+,19+/m1/s1	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C	C21H34N4O4	BCEADABJMKBPCA-VCBZYWHSSA-N	406.520		chebi:24995		lincs	LSM-27445;	;formula	C21H34N4O4
chebi:65973				glochierioside A		873.07690	GRNFGBBADZIGAQ-IJBRHCHSSA-N	C48H72O14	InChI=1S/C48H72O14/c1-43(2)19-27-26-13-14-31-45(5)17-16-33(61-41-38(56)39(28(51)23-58-41)62-42-37(55)36(54)35(53)29(22-49)59-42)44(3,4)30(45)15-18-46(31,6)47(26,7)20-32(52)48(27,24-50)34(21-43)60-40(57)25-11-9-8-10-12-25/h8-13,27-39,41-42,49-56H,14-24H2,1-7H3/t27-,28-,29+,30-,31+,32-,33-,34+,35+,36-,37+,38+,39-,41-,42-,45-,46+,47+,48-/m0/s1	22beta-benzoyloxy-3beta,16beta,28-trihydroxyolean-12-ene 3-O-[beta-D-glucopyranosyl-(1->3)-alpha-L-arabinopyranoside]	(3beta,16beta,22beta)-3-{[3-O-(beta-D-glucopyranosyl)-alpha-L-arabinopyranosyl]oxy}-16,28-dihydroxyolean-12-en-22-yl benzoate	[H][C@]1(OC[C@H](O)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)C[C@@H](OC(=O)c5ccccc5)[C@]4(CO)[C@@H](O)C[C@@]32C)C1(C)C		chebi:36054		pmid	19122328;	;formula	C48H72O14;	;reaxys	19204940
chebi:29746		chebi:24377	chebi:58235	chebi:14345		glycocholate		RFDAIACWWDREDC-FRVQLJSFSA-M	464.61482	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O	N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycinate	glycocholate	C26H42NO6	InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1		chebi:57670		beilstein	3739464;	;drugbank	DB02691;	;kegg	C01921;	;reaxys	3739464;	;formula	C26H42NO6
chebi:3134				bitolterol mesylate		4-(2-(tert-butylamino)-1-hydroxyethyl)-o-phenylene di-p-toluate mesylate	4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) mesylate	InChI=1S/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)	bitolterol mesilat	HODFCFXCOMKRCG-UHFFFAOYSA-N	4-(2-(tert-butylamino)-1-hydroxyethyl)-o-phenylene di-p-toluate methanesulfonate	4-[2-(tert-butylamino)-1-hydroxyethyl]-o-phenylene di-p-toluate mesylate	C29H35NO8S	N-(2-{3,4-bis[(4-methylbenzoyl)oxy]phenyl}-2-hydroxyethyl)-2-methylpropan-2-aminium methanesulfonate	CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(O)C[NH2+]C(C)(C)C	557.65500	4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) methanesulfonate	bitolterol mesilate	N-(2-{3,4-bis[(4-methylbenzoyl)oxy]phenyl}-2-hydroxyethyl)-2-methylpropan-2-aminium mesylate	bitolterol methanesulfonate salt	4-[2-(tert-butylamino)-1-hydroxyethyl]-o-phenylene di-p-toluate methanesulfonate		chebi:35681	chebi:33308		beilstein	4103660;	;cas	30392-41-7;	;kegg	D00684;	;formula	C29H35NO8S;	;drugbank	DB00901
chebi:85988				avibactam(1-)		NDCUAPJVLWFHHB-UHNVWZDZSA-M	NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS([O-])(=O)=O	C7H10N3O6S	264.23600	InChI=1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/p-1/t4-,5+/m1/s1	({[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy}sulfonyl)oxidanide	avibactam anion		chebi:58958		formula	C7H10N3O6S
chebi:80979				S-(Phenylacetothiohydroximoyl)-L-cysteine		InChI=1S/C11H14N2O3S/c12-9(11(14)15)7-17-10(13-16)6-8-4-2-1-3-5-8/h1-5,9,16H,6-7,12H2,(H,14,15)/b13-10-/t9-/m0/s1	DPHQZNQYOOCWSR-FWSONLODSA-N	254.30500	C11H14N2O3S	N[C@@H](CS\\C(Cc1ccccc1)=N/O)C(O)=O		chebi:83822		kegg	C17237;	;formula	C11H14N2O3S
chebi:131639				GDP-(2S,3S,6R)-3-hydroxy-5-imino-6-methyloxane(1-)		569.334	C16H23N6O13P2	N1(C2=C(C(NC(=N2)N)=O)N=C1)[C@@H]3O[C@H](COP(OP(O[C@@H]4[C@H](CC([C@H](O4)C)=[NH2+])O)([O-])=O)([O-])=O)[C@H]([C@H]3O)O	CWINBXDYHKMJMR-FFJBUIDMSA-M	InChI=1S/C16H24N6O13P2/c1-5-6(17)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)22-4-19-9-12(22)20-16(18)21-13(9)26/h4-5,7-8,10-11,14-15,17,23-25H,2-3H2,1H3,(H,27,28)(H,29,30)(H3,18,20,21,26)/p-1/t5-,7+,8-,10-,11-,14-,15-/m1/s1	2-GDP-(2S,3S,6R)-3-hydroxy-5-imino-6-methyloxane				pmid	17997582	15610039;	;formula	C16H23N6O13P2;	;metacyc	CPD-16408
chebi:8173				Phrymarolin I		COc1cc2OCOc2cc1O[C@@H]1OC[C@@H]2[C@H](OC[C@]12OC(C)=O)c1cc2OCOc2cc1OC	C24H24O11	488.442	InChI=1S/C24H24O11/c1-12(25)35-24-9-29-22(13-4-17-18(31-10-30-17)5-15(13)26-2)14(24)8-28-23(24)34-21-7-20-19(32-11-33-20)6-16(21)27-3/h4-7,14,22-23H,8-11H2,1-3H3/t14-,22-,23+,24-/m1/s1	Phrymarolin I	ZGBQEJGNORPNKC-PDLWQGAHSA-N				cas	38303-95-6;	;kegg	C10737;	;knapsack	C00002617;	;formula	C24H24O11
chebi:80396				(-)-Maackiain-3-O-glucosyl-6''-O-malonate		ZHXRWFOBROFZAC-LVYGOKBNSA-N	O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2ccc3[C@@H]4Oc5cc6OCOc6cc5[C@@H]4COc3c2)[C@H](O)[C@H]1O	C25H24O13	InChI=1S/C25H24O13/c26-19(27)6-20(28)33-8-18-21(29)22(30)23(31)25(38-18)36-10-1-2-11-14(3-10)32-7-13-12-4-16-17(35-9-34-16)5-15(12)37-24(11)13/h1-5,13,18,21-25,29-31H,6-9H2,(H,26,27)/t13-,18+,21+,22-,23+,24-,25+/m0/s1	532.45030		chebi:26377		kegg	C16231;	;knapsack	C00019473;	;formula	C25H24O13
chebi:40491				(2S,4R)-1-acetyl-N-[(1S)-4-[(aminoiminomethyl)amino]-1-(benzothiazol-2-ylcarbonyl)butyl]-4-hydroxypyrrolidine-2-carboxamide		446.52448	VXDAVYUFYPFGDX-SNPRPXQTSA-N	[H]O[C@@]1([H])C([H])([H])N(C(=O)C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)c2nc3c([H])c([H])c([H])c([H])c3s2)C([H])([H])C([H])([H])C([H])([H])N([H])C(=N\\[H])\\N([H])[H])C1([H])[H]	(4R)-1-acetyl-N-[(1S)-1-(1,3-benzothiazol-2-ylcarbonyl)-4-carbamimidamidobutyl]-4-hydroxy-L-prolinamide	(2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE	C20H26N6O4S	InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t12-,14+,15+/m1/s1		chebi:46770		pdbechem	ABB;	;formula	C20H26N6O4S
chebi:127510				[(1R)-7-methoxy-2-(3-methoxyphenyl)sulfonyl-1'-methyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C25H31N3O5S	CN1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)S(=O)(=O)C5=CC=CC(=C5)OC	485.598	InChI=1S/C25H31N3O5S/c1-27-11-9-25(10-12-27)16-28(34(30,31)19-6-4-5-17(13-19)32-2)22(15-29)24-23(25)20-8-7-18(33-3)14-21(20)26-24/h4-8,13-14,22,26,29H,9-12,15-16H2,1-3H3/t22-/m0/s1	YWWSFXVZQIOOMS-QFIPXVFZSA-N				lincs	LSM-39068;	;formula	C25H31N3O5S
chebi:118120				[(2R,3R,6S)-3-amino-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-oxanyl]methanol		283.370	CN(C)CC1=CN(N=N1)CC[C@@H]2CC[C@H]([C@@H](O2)CO)N	InChI=1S/C13H25N5O2/c1-17(2)7-10-8-18(16-15-10)6-5-11-3-4-12(14)13(9-19)20-11/h8,11-13,19H,3-7,9,14H2,1-2H3/t11-,12+,13-/m0/s1	RSSFQYFOHBQLRO-XQQFMLRXSA-N	C13H25N5O2				lincs	LSM-29569;	;formula	C13H25N5O2
chebi:69117				withalongolide M		C33H48O10	28-O-beta-D-glucopyranosyl-3beta-hydroxy-1-oxo-19-norwitha-5-(10),24-dienolide	604.72820	CLUVBNATYXEVRS-UJQMTUMNSA-N	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@]12C)C(=O)C[C@H](O)C4)[C@H]1CC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C)C(=O)O1	InChI=1S/C33H48O10/c1-15-18(14-41-32-30(39)29(38)28(37)26(13-34)43-32)11-25(42-31(15)40)16(2)22-6-7-23-20-5-4-17-10-19(35)12-24(36)27(17)21(20)8-9-33(22,23)3/h16,19-23,25-26,28-30,32,34-35,37-39H,4-14H2,1-3H3/t16-,19+,20+,21-,22+,23-,25+,26+,28+,29-,30+,32+,33+/m0/s1	[(2R)-2-{(1S)-1-[(3beta,17beta)-3-hydroxy-1-oxoestr-5(10)-en-17-yl]ethyl}-5-methyl-6-oxo-3,6-dihydro-2H-pyran-4-yl]methyl beta-D-glucopyranoside		chebi:18946	chebi:36836	chebi:22798		reaxys	22217719;	;formula	C33H48O10;	;pmid	22098611
chebi:102361				LSM-13713		InChI=1S/C27H33N3O4/c1-28(2)27(33)24-20(16-31)22-15-30-21(13-12-19(26(30)32)17-8-4-5-9-17)25(24)29(22)14-18-10-6-7-11-23(18)34-3/h6-8,10-13,20,22,24-25,31H,4-5,9,14-16H2,1-3H3/t20-,22-,24+,25+/m1/s1	CAYQEZITEZQLOQ-KAKDDGLXSA-N	CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CCCC4)[C@@H]1N2CC5=CC=CC=C5OC)CO	463.570	C27H33N3O4		chebi:46770		lincs	LSM-13713;	;formula	C27H33N3O4
chebi:32656				D-asparaginate		DCXYFEDJOCDNAF-UWTATZPHSA-M	(2R)-2,4-diamino-4-oxobutanoate	131.11006	D-asparaginate	D-asparagine anion	C4H7N2O3	N[C@H](CC(N)=O)C([O-])=O	InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m1/s1		chebi:32660		gmelin	533547;	;formula	C4H7N2O3
chebi:108275				2-furanyl-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone		C14H15F3N2O3	InChI=1S/C14H15F3N2O3/c15-14(16,17)13(21)9-5-2-1-3-6-10(9)18-19(13)12(20)11-7-4-8-22-11/h4,7-9,21H,1-3,5-6H2	MLZOQSJEXLROFX-UHFFFAOYSA-N	C1CCC2C(=NN(C2(C(F)(F)F)O)C(=O)C3=CC=CO3)CC1	316.276		chebi:36055		lincs	LSM-19652;	;formula	C14H15F3N2O3
chebi:97434				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide		C21H25N3O6S	JZVGIVMTJSWJDH-WELBPKCISA-N	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=N4	447.507	InChI=1S/C21H25N3O6S/c1-31(27,28)24-13-5-6-18-16(8-13)17-9-15(29-19(12-25)21(17)30-18)10-20(26)23-11-14-4-2-3-7-22-14/h2-8,15,17,19,21,24-25H,9-12H2,1H3,(H,23,26)/t15-,17-,19-,21+/m1/s1		chebi:35358		lincs	LSM-8813;	;formula	C21H25N3O6S
chebi:39901				3,4-dimethylaniline		InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3	3,4-dimethylaniline	4-amino-o-xylene	DOLQYFPDPKPQSS-UHFFFAOYSA-N	121.17960	3,4-dimethylbenzene-1-amine	3,4-DIMETHYLANILINE	3,4-dimethylphenylamine	3,4-dimethylaminobenzene	C8H11N	4-amino-1,2-dimethylbenzene	Cc1ccc(N)cc1C	3,4-xylidine	1-amino-3,4-dimethylbenzene	3,4-dimethylbenzenamine	3,4-xylylamine	3,4-dimethylbenzeneamine		chebi:50471		wikipedia	3\,4-xylidine;	;cas	95-64-7;	;pdbechem	34A;	;formula	C8H11N;	;beilstein	507414;	;drugbank	DB03018;	;pmid	1499570	18113546;	;reaxys	507414
chebi:58800				4-(L-gamma-glutamylamino)butanoate		(2S)-2-azaniumyl-4-[(3-carboxylatopropyl)carbamoyl]butanoate	(2S)-2-ammonio-5-[(3-carboxylatopropyl)amino]-5-oxopentanoate	[NH3+][C@@H](CCC(=O)NCCCC([O-])=O)C([O-])=O	231.22580	InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-/m0/s1	MKYPKZSGLSOGLL-LURJTMIESA-M	4-(gamma-L-glutamylamino)butanoate	N(5)-(3-carboxylatopropyl)-L-glutamine	C9H15N2O5	(2S)-2-azaniumyl-5-[(3-carboxylatopropyl)amino]-5-oxopentanoate		chebi:33558		formula	C9H15N2O5
chebi:93222				N-(4-bromo-2-methylphenyl)-4-[(1-methyl-2-oxo-4-quinolinyl)oxy]butanamide		CC1=C(C=CC(=C1)Br)NC(=O)CCCOC2=CC(=O)N(C3=CC=CC=C32)C	NVMJQWPYYBMWQD-UHFFFAOYSA-N	InChI=1S/C21H21BrN2O3/c1-14-12-15(22)9-10-17(14)23-20(25)8-5-11-27-19-13-21(26)24(2)18-7-4-3-6-16(18)19/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,23,25)	C21H21BrN2O3	429.307				lincs	LSM-3558;	;formula	C21H21BrN2O3
chebi:133536				N-formyl-L-phenylalaninate		C10H10NO3	NSTPXGARCQOSAU-VIFPVBQESA-M	[H]C(N[C@@H](CC1=CC=CC=C1)C([O-])=O)=O	(2S)-2-formamido-3-phenylpropanoate	N-formylphenylalanine	N-formylphenylalanine(1-)	N-formylphenylalaninate	192.192	InChI=1S/C10H11NO3/c12-7-11-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12)(H,13,14)/p-1/t9-/m0/s1		chebi:59874		formula	C10H10NO3
chebi:93055				N-[2-[[4-(2-hydroxyethylamino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide		CC(=O)NC1=CC=CC=C1NC2=NC(=NC(=N2)N3CCCC3)NCCO	C17H23N7O2	JAXDTZJYSYKJAZ-UHFFFAOYSA-N	InChI=1S/C17H23N7O2/c1-12(26)19-13-6-2-3-7-14(13)20-16-21-15(18-8-11-25)22-17(23-16)24-9-4-5-10-24/h2-3,6-7,25H,4-5,8-11H2,1H3,(H,19,26)(H2,18,20,21,22,23)	357.411		chebi:13248	chebi:22160		lincs	LSM-3341;	;formula	C17H23N7O2
chebi:128383				4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(1-oxo-2-phenylethyl)amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		559.654	C32H37N3O6	InChI=1S/C32H37N3O6/c1-21-17-35(22(2)20-36)31(38)27-16-26(33-30(37)15-23-7-5-4-6-8-23)13-14-28(27)41-29(21)19-34(3)18-24-9-11-25(12-10-24)32(39)40/h4-14,16,21-22,29,36H,15,17-20H2,1-3H3,(H,33,37)(H,39,40)/t21-,22+,29+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	NFIXFXCEHGPRBV-BXOOBUKZSA-N		chebi:22160		lincs	LSM-39938;	;formula	C32H37N3O6
chebi:27747		chebi:24605	chebi:5749	chebi:43266		L-homoarginine		188.22750	Homo-L-arginine	N[C@@H](CCCCNC(N)=N)C(O)=O	C7H16N4O2	QUOGESRFPZDMMT-YFKPBYRVSA-N	InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1	N6-amidino-Lysine	L-N(6)-amidinolysine	N(6)-carbamimidoyl-L-lysine	N6-(Aminoiminomethyl)-L-lysine	N6-amidino-L-Lysine	Homoarginine		chebi:24606	chebi:83822		pdbechem	HRG;	;kegg	C01924;	;hmdb	HMDB00670;	;formula	C7H16N4O2;	;cas	156-86-5;	;drugbank	DB03974;	;pmid	25957527	26031828	25792110	25894888	6186121	26573540	21737361	26210755	6174211	25618752	26676627	25153574	12768501	7518015	6191705	18802314	25746168	25828044	25647833	25474016	26077714	26055922	25820767	25832546	26562034;	;knapsack	C00001364;	;reaxys	1726127
chebi:39464				(-)-pilocarpine		InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m1/s1	208.25702	(3R,4S)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one	CC[C@@H]1[C@@H](COC1=O)Cc1cncn1C	C11H16N2O2	QCHFTSOMWOSFHM-PSASIEDQSA-N		chebi:39462		beilstein	86190;	;formula	C11H16N2O2
chebi:112563				4,4,4-trifluoro-N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C20H32F3N5O4/c1-14-10-27(15(2)12-29)19(31)5-4-8-28-16(9-24-25-28)13-32-17(14)11-26(3)18(30)6-7-20(21,22)23/h9,14-15,17,29H,4-8,10-13H2,1-3H3/t14-,15+,17-/m0/s1	SUQCROIYCBRRRP-UXLLHSPISA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)CCC(F)(F)F)[C@H](C)CO	463.495	C20H32F3N5O4		chebi:24995		lincs	LSM-23973;	;formula	C20H32F3N5O4
chebi:36734				biladiene-ac		WRHFHRSKAUEWHV-UHFFFAOYSA-N	C19H16N4	300.35730	biladiene-ac	InChI=1S/C19H16N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-12,22-23H,13H2	a,c-biladiene	[H]C(c1ccc(Cc2ccc([nH]2)C([H])=C2C=CC=N2)[nH]1)=C1C=CC=N1	10,23-dihydro-22H-biline		chebi:36738		formula	C19H16N4
chebi:100532				(2S,3S,3aR,9bR)-1-acetyl-7-(1-cyclopentenyl)-3-(hydroxymethyl)-6-oxo-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CC(=O)N1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CCCC4)[C@@H]([C@H]1C(=O)NC5=CC=CC=C5)CO	C25H27N3O4	CIRAGUKJUQGHED-RLBLXZPPSA-N	433.501	InChI=1S/C25H27N3O4/c1-15(30)28-22-19(20(14-29)23(28)24(31)26-17-9-3-2-4-10-17)13-27-21(22)12-11-18(25(27)32)16-7-5-6-8-16/h2-4,7,9-12,19-20,22-23,29H,5-6,8,13-14H2,1H3,(H,26,31)/t19-,20-,22+,23-/m0/s1		chebi:22475		lincs	LSM-11906;	;formula	C25H27N3O4
chebi:108736				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C24H34N4O5S	InChI=1S/C24H34N4O5S/c1-17-13-28(18(2)16-29)24(30)12-20-11-21(26-34(4,31)32)5-6-22(20)33-23(17)15-27(3)14-19-7-9-25-10-8-19/h5-11,17-18,23,26,29H,12-16H2,1-4H3/t17-,18+,23+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	490.618	ZIGDOLRJGHLEBT-YZZKKUAISA-N		chebi:35358		lincs	LSM-20135;	;formula	C24H34N4O5S
chebi:55448				2-[1-(\{5-hydroxy-4-oxo-3-[2-(sulfonatooxy)phenyl]-4H-chromen-6-yl\}oxy)-2-oxoethoxy]-3-oxopropanoate		InChI=1S/C20H14O13S/c21-7-15(20(25)26)32-16(8-22)31-14-6-5-13-17(19(14)24)18(23)11(9-30-13)10-3-1-2-4-12(10)33-34(27,28)29/h1-9,15-16,24H,(H,25,26)(H,27,28,29)/p-2	2-[1-({5-hydroxy-4-oxo-3-[2-(sulfonatooxy)phenyl]-4H-chromen-6-yl}oxy)-2-oxoethoxy]-3-oxopropanoate	492.36600	CHOWFGWAUBWXGR-UHFFFAOYSA-L	NaIO4-treated PjCHO	Oc1c(OC(OC(C=O)C([O-])=O)C=O)ccc2occ(-c3ccccc3OS([O-])(=O)=O)c(=O)c12	sodium periodate-treated PjCHO	C20H12O13S		chebi:35757		pmid	10741415;	;formula	C20H12O13S
chebi:83260				14-methylhexadecasphingosine(1+)		(2S,3R,4E)-1,3-dihydroxy-14-methylhexadec-4-en-2-aminium	CCC(C)CCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])CO	14-methylhexadecasphing-4-enine	286.47270	C17H36NO2	anteisoheptadecasphingosine(1+)	NJVGCHGRFMZTKV-KLVHAFEJSA-O	InChI=1S/C17H35NO2/c1-3-15(2)12-10-8-6-4-5-7-9-11-13-17(20)16(18)14-19/h11,13,15-17,19-20H,3-10,12,14,18H2,1-2H3/p+1/b13-11+/t15?,16-,17+/m0/s1		chebi:84410		pmid	105883390;	;formula	C17H36NO2
chebi:87242				palmitoyllipid A		2036.77380	hexadecanoyllipid A	CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC	hepta-acyl lipid A	InChI=1S/C110H208N2O26P2/c1-8-15-22-29-36-43-45-46-48-55-62-68-75-82-98(117)130-91(78-71-64-57-50-39-32-25-18-11-4)85-96(115)111-103-107(135-101(120)84-90(114)77-70-63-56-49-38-31-24-17-10-3)105(122)95(134-110(103)138-140(126,127)128)89-129-109-104(112-97(116)86-92(79-72-65-58-51-40-33-26-19-12-5)131-99(118)81-74-67-60-53-42-35-28-21-14-7)108(106(94(88-113)133-109)137-139(123,124)125)136-102(121)87-93(80-73-66-59-52-41-34-27-20-13-6)132-100(119)83-76-69-61-54-47-44-37-30-23-16-9-2/h90-95,103-110,113-114,122H,8-89H2,1-7H3,(H,111,115)(H,112,116)(H2,123,124,125)(H2,126,127,128)/t90-,91-,92-,93-,94-,95-,103-,104-,105-,106-,107-,108-,109-,110-/m1/s1	VOXDTCSXQHOYKC-XGEOUJBZSA-N	2-deoxy-6-O-(2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-2-{[(3R)-3-(hexadecanoyloxy)tetradecanoyl]amino}-3-O-[(3R)-3-hydroxytetradecanoyl]-1-O-phosphono-alpha-D-glucopyranose	heptaacyl lipid A	C110H208N2O26P2		chebi:25051	chebi:87659	chebi:87691		pmid	12537693	11013210;	;reaxys	9382574;	;formula	C110H208N2O26P2;	;metacyc	HEPTA-ACYLATED-LIPID-A
chebi:84752				1-[(9E)-hexadecenoyl]-sn-glycero-3-phosphocholine		CCCCCC\\C=C\\CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C	493.61420	InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/b11-10+/t23-/m1/s1	C24H48NO7P	PC(16:1(9E)/0:0)	LFUDDCMNKWEORN-BREAQWACSA-N	(2R)-3-[(9E)-hexadec-9-enoyloxy]-2-hydroxypropyl 2-(trimethylammonio)ethyl phosphate		chebi:91305		formula	C24H48NO7P;	;lipid_maps_instance	LMGP01050021
chebi:112288				N-[[5-(2-nitrophenyl)-2-furanyl]methylideneamino]-2,3-dihydro-1,4-benzodioxin-3-carboxamide		C1C(OC2=CC=CC=C2O1)C(=O)NN=CC3=CC=C(O3)C4=CC=CC=C4[N+](=O)[O-]	InChI=1S/C20H15N3O6/c24-20(19-12-27-17-7-3-4-8-18(17)29-19)22-21-11-13-9-10-16(28-13)14-5-1-2-6-15(14)23(25)26/h1-11,19H,12H2,(H,22,24)	393.350	C20H15N3O6	WRKGUVAXLIASQU-UHFFFAOYSA-N				lincs	LSM-23700;	;formula	C20H15N3O6
chebi:109379				N-[2-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,2-diphenylacetamide		InChI=1S/C23H21N3O3/c27-20-13-7-8-17(14-20)15-25-26-21(28)16-24-23(29)22(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-15,22,27H,16H2,(H,24,29)(H,26,28)	C23H21N3O3	C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NCC(=O)NN=CC3=CC(=CC=C3)O	BMDNUNGSIXGMNR-UHFFFAOYSA-N	387.432				lincs	LSM-20777;	;formula	C23H21N3O3
chebi:77404				(19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid		34:5(omega3)	all-cis-tetratriaconta-19,22,25,28,31-pentaenoic acid	19Z,22Z,25Z,28Z,31Z-tetratriacontapentaenoic acid	34:5(19Z,22Z,25Z,28Z,31Z)	498.82310	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCC(O)=O	InChI=1S/C34H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-33H2,1H3,(H,35,36)/b4-3-,7-6-,10-9-,13-12-,16-15-	34:5n3	(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid	OQBHZICSYJDNSX-JLNKQSITSA-N	C34H58O2		chebi:25681	chebi:78932		reaxys	21380652;	;formula	C34H58O2;	;lipid_maps_instance	LMFA01030835
chebi:129855				LSM-41406		GMPJODBFNFLBBI-ONTIZHBOSA-N	412.504	InChI=1S/C22H24N2O4S/c1-2-6-16-9-11-17(12-10-16)22-19-13-23(14-21(26)24(19)20(22)15-25)29(27,28)18-7-4-3-5-8-18/h2-12,19-20,22,25H,13-15H2,1H3/t19-,20-,22-/m0/s1	CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4	C22H24N2O4S				lincs	LSM-41406;	;formula	C22H24N2O4S
chebi:124769				1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	C32H37F3N4O5	614.656	InChI=1S/C32H37F3N4O5/c1-20-16-39(21(2)19-40)30(41)27-15-25(37-31(42)36-24-9-12-26(43-4)13-10-24)11-14-28(27)44-29(20)18-38(3)17-22-5-7-23(8-6-22)32(33,34)35/h5-15,20-21,29,40H,16-19H2,1-4H3,(H2,36,37,42)/t20-,21+,29-/m0/s1	JRHQODKPGBTKIY-FONBTEPMSA-N				lincs	LSM-36211;	;formula	C32H37F3N4O5
chebi:78509				mastoparan-A		1624.06540	CPTNXTSDQJQEFA-ZKOWQLKRSA-N	CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(N)=O	InChI=1S/C79H138N20O16/c1-15-45(10)61(84)76(112)91-54(31-21-25-35-81)71(107)93-58(39-50-41-86-52-29-19-18-28-51(50)52)75(111)90-53(30-20-24-34-80)69(105)87-49(14)68(104)99-65(47(12)17-3)79(115)95-57(38-42(4)5)74(110)94-59(40-60(100)101)73(109)88-48(13)67(103)96-62(43(6)7)77(113)92-55(32-22-26-36-82)70(106)89-56(33-23-27-37-83)72(108)97-63(44(8)9)78(114)98-64(66(85)102)46(11)16-2/h18-19,28-29,41-49,53-59,61-65,86H,15-17,20-27,30-40,80-84H2,1-14H3,(H2,85,102)(H,87,105)(H,88,109)(H,89,106)(H,90,111)(H,91,112)(H,92,113)(H,93,107)(H,94,110)(H,95,115)(H,96,103)(H,97,108)(H,98,114)(H,99,104)(H,100,101)/t45-,46-,47-,48-,49-,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,65-/m0/s1	MP-A	Mast cell degranulating peptide (Vespa analis)	L-isoleucyl-L-lysyl-L-tryptophyl-L-lysyl-L-alanyl-L-isoleucyl-L-leucyl-L-alpha-aspartyl-L-alanyl-L-valyl-L-lysyl-L-lysyl-L-valyl-L-isoleucinamide	C79H138N20O16	Ile-Lys-Trp-Lys-Ala-Ile-Leu-Asp-Ala-Val-Lys-Lys-Val-Ile-NH2		chebi:78506		pmid	21884742;	;formula	C79H138N20O16
chebi:17333		chebi:3677	chebi:23227		chorismic acid		226.18280	Chorismic acid	C10H10O6	O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O	(3R-trans)-3-((1-carboxyethenyl)oxy)-4-hydroxy-1,5-cyclohexadiene-1-carboxylic acid	(3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid	WTFXTQVDAKGDEY-HTQZYQBOSA-N	InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1	(3R,4R)-3-[(1-carboxyvinyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid		chebi:36166		wikipedia	Chorismic_acid;	;beilstein	2217365	5038108;	;kegg	C00251;	;hmdb	HMDB12199;	;knapsack	C00000733;	;formula	C10H10O6;	;cas	617-12-9;	;ymdb	YMDB00148;	;pmid	8971708	8744423	23757404	11745165	4897776	5834235;	;ecmdb	ECMDB12199;	;reaxys	2217365
chebi:50196				dihydroxybenzaldehyde		dihydroxybenzaldehyde	C7H6O3		chebi:22698		formula	C7H6O3
chebi:89750				2-Butylfuran		2-butylfuran	2-N-BUTYL FURAN	NWZIYQNUCXUJJJ-UHFFFAOYSA-N	124.181	C8H12O	2-Butyl-Furan	InChI=1S/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3	CCCCC1=CC=CO1				cas	4466-24-4;	;hmdb	HMDB40272;	;pmid	17314143	24421258;	;formula	C8H12O
chebi:27345				xylonate		C5H9O6	xylonate	rel-(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate		chebi:27346		formula	C5H9O6
chebi:103907				4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide		C30H34N4O3S2	CCC1=CC2=C(C=C1)N=C(S2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCC5=CC=CC=C5C4	562.749	YLRRAAAQNUKZCI-UHFFFAOYSA-N	InChI=1S/C30H34N4O3S2/c1-4-22-10-15-27-28(20-22)38-30(31-27)34(18-7-17-32(2)3)29(35)24-11-13-26(14-12-24)39(36,37)33-19-16-23-8-5-6-9-25(23)21-33/h5-6,8-15,20H,4,7,16-19,21H2,1-3H3				lincs	LSM-15260;	;formula	C30H34N4O3S2
chebi:51770				sultamicillin		OPYGFNJSCUDTBT-PMLPCWDUSA-N	sultamicillinum	594.65926	VD 1827	C25H30N4O9S2	sultamicillin	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@@]2([H])S(=O)(=O)C1(C)C	({6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carbonyl}oxy)methyl 2,2-dimethylpenam-3alpha-carboxylate 1,1-dioxide	InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14-,15-,16-,17+,18+,21-/m1/s1	[(2,2-dimethyl-1,1-dioxidopenam-3alpha-carbonyl)oxy]methyl 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate	sultamicilina		chebi:51212		cas	76497-13-7;	;patent	ZA8001885	DE3018590	US4244951;	;beilstein	8958037;	;formula	C25H30N4O9S2
chebi:86408				TDP-actinospectose(2-)		544.29890	InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-13(6)23)14-12(22)11(21)9(31-14)5-29-34(25,26)33-35(27,28)32-15-10(20)8(19)3-7(2)30-15/h4,7,9-12,14-15,20-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,9-,10-,11-,12-,14-,15-/m1/s1	TDP-3-keto-4,6-dideoxyglucose(2-)	QCYCUBSBNNSHPN-UAELIUPZSA-L	C16H22N2O15P2	C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O1				pmid	19058170;	;formula	C16H22N2O15P2
chebi:128483				1-[[(3R,9R,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		645.790	InChI=1S/C36H47N5O6/c1-25-22-41(26(2)24-42)34(43)31-21-30(38-35(44)37-28-14-7-5-8-15-28)18-19-32(31)47-27(3)13-11-12-20-46-33(25)23-40(4)36(45)39-29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,42H,11-13,20,22-24H2,1-4H3,(H,39,45)(H2,37,38,44)/t25-,26+,27+,33-/m0/s1	C36H47N5O6	YVJGPPMIPDJUMP-QTLXSIBASA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4		chebi:24995		lincs	LSM-40037;	;formula	C36H47N5O6
chebi:30711				molybdenum pentafluoride		190.93202	F[Mo](F)(F)(F)F	MoF5	InChI=1S/5FH.Mo/h5*1H;/q;;;;;+5/p-5	molybdenum pentafluoride	molybdenum(5+) fluoride	F5Mo	[MoF5]	NBJFDNVXVFBQDX-UHFFFAOYSA-I	molybdenum(V) fluoride				cas	13819-84-6;	;gmelin	2499;	;molbase	416;	;formula	F5Mo
chebi:31681				Hyoscyamine methylbromide		C18H26NO3.Br	Hyoscyamine methylbromide	384.308	[Br-].C[N+]1(C)[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](CO)c1ccccc1	XMLNCADGRIEXPK-SXMODBHXSA-M	InChI=1S/C18H26NO3.BrH/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;/h3-7,14-17,20H,8-12H2,1-2H3;1H/q+1;/p-1/t14-,15+,16?,17-;/m1./s1	Atropine methobromide	Atropine methylbromide				cas	2870-71-5;	;kegg	D01648	C13109;	;formula	C18H26NO3.Br
chebi:63181				N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-serinamide		N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-serinamide	CCCCNC(=O)[C@H](CO)NC(=O)C(=N/OC)\\c1ccco1	XQHZXCRTEWFUID-JCROAMGPSA-N	311.33360	InChI=1S/C14H21N3O5/c1-3-4-7-15-13(19)10(9-18)16-14(20)12(17-21-2)11-6-5-8-22-11/h5-6,8,10,18H,3-4,7,9H2,1-2H3,(H,15,19)(H,16,20)/b17-12-/t10-/m0/s1	C14H21N3O5		chebi:29347	chebi:36816		pmid	21425867;	;formula	C14H21N3O5
chebi:105540				4-acetamidobenzenesulfonic acid [3-[(2-amino-4-oxo-5-thiazolylidene)methyl]phenyl] ester		CBGPOSOHJIBVPX-UHFFFAOYSA-N	C18H15N3O5S2	InChI=1S/C18H15N3O5S2/c1-11(22)20-13-5-7-15(8-6-13)28(24,25)26-14-4-2-3-12(9-14)10-16-17(23)21-18(19)27-16/h2-10H,1H3,(H,20,22)(H2,19,21,23)	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)C=C3C(=O)N=C(S3)N	417.462		chebi:83352		lincs	LSM-16903;	;formula	C18H15N3O5S2
chebi:43746				N-(\{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl\}carbonyl)-L-glutamic acid		427.41084	InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1	C20H21N5O6	N-({4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl}carbonyl)-L-glutamic acid	[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)c1c([H])c([H])c(c([H])c1[H])C([H])([H])C([H])([H])c1c([H])n([H])c2n([H])c(nc(=O)c12)N([H])[H])C(=O)O[H]	2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID	WBXPDJSOTKVWSJ-ZDUSSCGKSA-N		chebi:21650		wikipedia	Pemetrexed;	;pdbechem	LYA;	;formula	C20H21N5O6
chebi:85095				O-valeroyl-L-carnitine		pentanoyl-L-carnitine	VSNFQQXVMPSASB-SNVBAGLBSA-N	245.31530	(3R)-3-(pentanoyloxy)-4-(trimethylammonio)butanoate	C12H23NO4	InChI=1S/C12H23NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m1/s1	CCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C		chebi:75659	chebi:86050		hmdb	HMDB13128;	;reaxys	5946883;	;formula	C12H23NO4
chebi:100081				2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		COC(=O)C[C@@H]1C=C[C@H]([C@H](O1)CO)NC(=O)NC2=CC=C(C=C2)C(F)(F)F	InChI=1S/C17H19F3N2O5/c1-26-15(24)8-12-6-7-13(14(9-23)27-12)22-16(25)21-11-4-2-10(3-5-11)17(18,19)20/h2-7,12-14,23H,8-9H2,1H3,(H2,21,22,25)/t12-,13+,14+/m0/s1	388.339	PYGNPVIZRZQEAZ-BFHYXJOUSA-N	C17H19F3N2O5				lincs	LSM-11460;	;formula	C17H19F3N2O5
chebi:106322				LSM-17682		C22H35N3O5S	CCCNC(=O)N(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C=CC)[C@H](C)CO)C	BVEGZLWFKAUDHP-MBOZVWFJSA-N	453.597	InChI=1S/C22H35N3O5S/c1-6-8-18-9-10-21-19(12-18)30-20(14-24(5)22(27)23-11-7-2)16(3)13-25(17(4)15-26)31(21,28)29/h6,8-10,12,16-17,20,26H,7,11,13-15H2,1-5H3,(H,23,27)/t16-,17-,20-/m1/s1				lincs	LSM-17682;	;formula	C22H35N3O5S
chebi:105847				N-(3-phenylpropyl)methanesulfonamide		InChI=1S/C10H15NO2S/c1-14(12,13)11-9-5-8-10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3	OHLXNOLHHQPVJR-UHFFFAOYSA-N	CS(=O)(=O)NCCCC1=CC=CC=C1	213.298	C10H15NO2S				lincs	LSM-17208;	;formula	C10H15NO2S
chebi:84594				5'-AGGCAAUAAAACACGACCWUAAUG-3' RNA fragment		ApGpGpCpApApUpApApApApCpApCpGpApCpCpWpUpApApUpG	A-G-G-C-A-A-U-A-A-A-A-C-A-C-G-A-C-C-W-U-A-A-U-G	CDWDKKVUEJPVJW-YHSXPVHTSA-N	7995.87360	Nc1ccn([C@@H]2O[C@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](COP(O)(=O)O[C@@H]%11[C@@H](COP(O)(=O)O[C@@H]%12[C@@H](COP(O)(=O)O[C@@H]%13[C@@H](CO)O[C@H]([C@@H]%13O)n%13cnc%14c(N)ncnc%13%14)O[C@H]([C@@H]%12O)n%12cnc%13c%12nc(N)[nH]c%13=O)O[C@H]([C@@H]%11O)n%11cnc%12c%11nc(N)[nH]c%12=O)O[C@H]([C@@H]%10O)n%10ccc(N)nc%10=O)O[C@H]([C@@H]9O)n9cnc%10c(N)ncnc9%10)O[C@H]([C@@H]8O)n8cnc9c(N)ncnc89)O[C@H]([C@@H]7O)n7ccc(=O)[nH]c7=O)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3ccc(=O)[nH]c3=O)n3ccc(=O)[nH]c3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)[C@H]2O)c(=O)n1	C240H297N101O166P24	InChI=1S/C240H297N101O166P24/c241-97-1-11-317(231(377)299-97)203-125(350)149(486-510(391,392)437-24-75-150(126(351)204(462-75)318-12-2-98(242)300-232(318)378)488-512(395,396)439-30-81-156(132(357)210(468-81)324-18-8-104(344)306-238(324)384)492-513(397,398)440-31-82-157(133(358)211(469-82)325-19-9-105(345)307-239(325)385)493-516(403,404)449-35-86-165(141(366)220(473-86)334-64-291-114-179(254)269-53-280-190(114)334)501-526(423,424)451-38-89-161(137(362)216(476-89)330-60-287-110-175(250)265-49-276-186(110)330)498-522(415,416)445-29-80-155(131(356)209(467-80)323-17-7-103(343)305-237(323)383)485-508(387,388)435-22-73-122(347)123(348)202(460-73)338-68-295-118-194(338)309-227(258)313-198(118)373)74(461-203)23-438-511(393,394)487-151-76(463-205(127(151)352)319-13-3-99(243)301-233(319)379)25-441-520(411,412)497-163-93(480-218(139(163)364)332-62-289-112-177(252)267-51-278-188(112)332)42-456-530(431,432)507-171-95(482-226(147(171)372)341-71-298-121-197(341)312-230(261)316-201(121)376)44-457-518(407,408)491-154-78(465-208(130(154)355)322-16-6-102(246)304-236(322)382)27-443-519(409,410)495-159-84(471-214(135(159)360)328-58-285-108-173(248)263-47-274-184(108)328)33-447-514(399,400)489-152-77(464-206(128(152)353)320-14-4-100(244)302-234(320)380)26-442-521(413,414)496-160-88(475-215(136(160)361)329-59-286-109-174(249)264-48-275-185(109)329)37-453-528(427,428)503-167-92(479-222(143(167)368)336-66-293-116-181(256)271-55-282-192(116)336)41-455-529(429,430)504-168-91(478-223(144(168)369)337-67-294-117-182(257)272-56-283-193(117)337)40-454-527(425,426)502-166-87(474-221(142(166)367)335-65-292-115-180(255)270-54-281-191(115)335)36-450-517(405,406)494-158-83(470-212(134(158)359)326-20-10-106(346)308-240(326)386)32-446-523(417,418)499-162-90(477-217(138(162)363)331-61-288-111-176(251)266-50-277-187(111)331)39-452-525(421,422)500-164-85(472-219(140(164)365)333-63-290-113-178(253)268-52-279-189(113)333)34-448-515(401,402)490-153-79(466-207(129(153)354)321-15-5-101(245)303-235(321)381)28-444-524(419,420)505-170-96(483-225(146(170)371)340-70-297-120-196(340)311-229(260)315-200(120)375)45-458-531(433,434)506-169-94(481-224(145(169)370)339-69-296-119-195(339)310-228(259)314-199(119)374)43-436-509(389,390)484-148-72(21-342)459-213(124(148)349)327-57-284-107-172(247)262-46-273-183(107)327/h1-20,46-96,122-171,202-226,342,347-372H,21-45H2,(H,387,388)(H,389,390)(H,391,392)(H,393,394)(H,395,396)(H,397,398)(H,399,400)(H,401,402)(H,403,404)(H,405,406)(H,407,408)(H,409,410)(H,411,412)(H,413,414)(H,415,416)(H,417,418)(H,419,420)(H,421,422)(H,423,424)(H,425,426)(H,427,428)(H,429,430)(H,431,432)(H,433,434)(H2,241,299,377)(H2,242,300,378)(H2,243,301,379)(H2,244,302,380)(H2,245,303,381)(H2,246,304,382)(H2,247,262,273)(H2,248,263,274)(H2,249,264,275)(H2,250,265,276)(H2,251,266,277)(H2,252,267,278)(H2,253,268,279)(H2,254,269,280)(H2,255,270,281)(H2,256,271,282)(H2,257,272,283)(H,305,343,383)(H,306,344,384)(H,307,345,385)(H,308,346,386)(H3,258,309,313,373)(H3,259,310,314,374)(H3,260,311,315,375)(H3,261,312,316,376)/t72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-/m1/s1				pmid	7678618;	;formula	C240H297N101O166P24
chebi:88807				DG(14:0/18:3(9Z,12Z,15Z)/0:0)		(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	Diacylglycerol(14:0/18:3n3)	1-Myristoyl-2-a-linolenoyl-sn-glycerol	DG(14:0/18:3n3)	DG(14:0/18:3)	Diacylglycerol(32:3)	Diacylglycerol	Diglyceride	1-Myristoyl-2-alpha-linolenoyl-sn-glycerol	InChI=1S/C35H62O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,33,36H,3-4,6,8-10,12,14-15,18-32H2,1-2H3/b7-5-,13-11-,17-16-/t33-/m0/s1	C35H62O5	562.865	UBVNVODYHAMTDT-IRAKIBEVSA-N	DAG(14:0/18:3n3)	DAG(14:0/18:3)	DG(32:3)	Diacylglycerol(14:0/18:3w3)	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	DAG(32:3)	DG(14:0/18:3w3)	DAG(14:0/18:3w3)	Diacylglycerol(14:0/18:3)		chebi:18035		hmdb	HMDB07018;	;pmid	20671299;	;formula	C35H62O5
chebi:117597				3-cyclohexyl-1-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		YZLWJGCKUGDXHR-IDCDSMMUSA-N	560.770	InChI=1S/C31H52N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h15-16,18,22-25,29,36H,7-14,17,19-21H2,1-6H3,(H,32,38)/t22-,23-,24+,29-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	C31H52N4O5		chebi:24995		lincs	LSM-29046;	;formula	C31H52N4O5
chebi:35659				potassium pentachloro(nitrido)osmate(2-)		K2[OsCl5N]	InChI=1S/5ClH.2K.N.Os/h5*1H;;;;/q;;;;;2*+1;;+3/p-5	MXSUXDWBAVUTSN-UHFFFAOYSA-I	potassium pentachloridonitridoosmate(VI)	[K+].[K+].Cl[Os--](Cl)(Cl)(Cl)(Cl)#N	Cl5K2NOs	459.69684	potassium pentachloridonitridoosmate(2-)				gmelin	36326;	;formula	Cl5K2NOs
chebi:128635				[(8R,9R,10S)-9-[4-(4-fluorophenyl)phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		DFXXWLCMZUFDSQ-BHDDXSALSA-N	354.462	C22H27FN2O	CN1CCCCN2[C@@H](C1)[C@H]([C@H]2CO)C3=CC=C(C=C3)C4=CC=C(C=C4)F	InChI=1S/C22H27FN2O/c1-24-12-2-3-13-25-20(14-24)22(21(25)15-26)18-6-4-16(5-7-18)17-8-10-19(23)11-9-17/h4-11,20-22,26H,2-3,12-15H2,1H3/t20-,21+,22+/m0/s1				lincs	LSM-40189;	;formula	C22H27FN2O
chebi:51846				phenacyl bromide		2-bromo-1-phenylethanone	omega-Bromoacetophenone	199.04458	Bromomethyl phenyl ketone	2-Bromoacetophenone	LIGACIXOYTUXAW-UHFFFAOYSA-N	C8H7BrO	InChI=1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2	BrCC(=O)c1ccccc1	alpha-Bromoacetophenone		chebi:51843	chebi:22187		cas	70-11-1;	;beilstein	606474;	;formula	C8H7BrO
chebi:11320				13-hydroxydocosanoate		355.57502	C22H43O3	BYCZEMFWXYCUSJ-UHFFFAOYSA-M	CCCCCCCCCC(O)CCCCCCCCCCCC([O-])=O	InChI=1S/C22H44O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)/p-1	13-hydroxydocosanoate		chebi:59835	chebi:36059		kegg	C03049;	;formula	C22H43O3
chebi:65148				3-O-sulfo-beta-D-galactose		3-O-sulfo-beta-D-Gal	C6H12O9S	260.21900	beta-D-Gal6S	InChI=1S/C6H12O9S/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3+,4-,5+,6-/m1/s1	OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OS(O)(=O)=O)[C@H]1O	[3OSO3]Galbeta	HHRMGTRTCHNCRO-FDROIEKHSA-N	3-O-sulfo-beta-D-galactopyranose	3-O-sulfo-beta-D-Galp		chebi:24589		pmid	19443021	25568069;	;formula	C6H12O9S;	;reaxys	4354285
chebi:9019				Samidin		Samidin	InChI=1S/C21H22O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m1/s1	FNVCLGWRMXTDSM-WOJBJXKFSA-N	CC(=O)O[C@H]1[C@@H](OC(=O)C=C(C)C)C(C)(C)Oc2ccc3ccc(=O)oc3c12	386.396	C21H22O7				cas	477-33-8;	;kegg	C09310;	;knapsack	C00002497;	;formula	C21H22O7
chebi:59196				dichlorochromopyrrolic acid		OC(=O)c1[nH]c(C(O)=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12	OAMCCJASDLMTOO-UHFFFAOYSA-N	454.26200	3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid	C22H13Cl2N3O4	InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)		chebi:59197		beilstein	9452627;	;formula	C22H13Cl2N3O4
chebi:98348				1-[(2S,3R)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]urea		PIYRLUCWZXVSBU-HOIFWPIMSA-N	InChI=1S/C23H31ClFN3O5S/c1-16(13-28(17(2)15-29)23(30)26-21-8-6-5-7-20(21)25)22(33-4)14-27(3)34(31,32)19-11-9-18(24)10-12-19/h5-12,16-17,22,29H,13-15H2,1-4H3,(H,26,30)/t16-,17-,22-/m0/s1	C23H31ClFN3O5S	516.028	C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC		chebi:35358		lincs	LSM-9727;	;formula	C23H31ClFN3O5S
chebi:36837				tellurocyanate		[Te-]C#N	InChI=1S/CHNTe/c2-1-3/h3H/p-1	FSSLLCCLSQEQDK-UHFFFAOYSA-M	[TeCN](-)	nitridotelluridocarbonate(1-)	tellurocyanate	153.61744	CNTe				gmelin	217394;	;formula	CNTe
chebi:82412				Bromochloroacetonitrile		154.39300	C2HBrClN	InChI=1S/C2HBrClN/c3-2(4)1-5/h2H	ClC(Br)C#N	BMWPPNAUMLRKML-UHFFFAOYSA-N		chebi:18379		cas	83463-62-1;	;kegg	C19353;	;formula	C2HBrClN
chebi:111941				2-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		455.548	QTTOBGDGRJHAMA-YGKZAACZSA-N	InChI=1S/C25H33N3O5/c1-16-13-26-17(2)15-33-22-12-18(27-24(29)19-8-6-7-9-21(19)31-4)10-11-20(22)25(30)28(3)14-23(16)32-5/h6-12,16-17,23,26H,13-15H2,1-5H3,(H,27,29)/t16-,17+,23+/m0/s1	C25H33N3O5	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-23354;	;formula	C25H33N3O5
chebi:3173				bretylium tosylate		N-(2-bromobenzyl)-N,N-dimethylethanaminium 4-methylbenzenesulfonate	bretylii tosilas	tosilato de bretilio	InChI=1S/C11H17BrN.C7H8O3S/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1	414.35700	dimethylethyl-o-bromobenzylammonium-p-toluenesulphonate	KVWNWTZZBKCOPM-UHFFFAOYSA-M	Cc1ccc(cc1)S([O-])(=O)=O.CC[N+](C)(C)Cc1ccccc1Br	N-ethyl-N-o-bromobenzyl-N,N-dimethylammonium tosylate	(o-bromobenzyl)ethyldimethylammonium p-toluenesulfonate	tosilate de bretylium	(2-bromobenzyl)ethyldimethylammonium tosylate	2-bromo-N-ethyl-N,N-dimethylbenzenemethanaminium 4-methylbenzenesulfonate	C18H24BrNO3S	(2-bromobenzyl)ethyldimethylammonium toluene-4-sulfonate				cas	61-75-6;	;kegg	D00645;	;formula	C18H24BrNO3S;	;drugbank	DB01158;	;beilstein	5702258;	;patent	US3038004
chebi:123046				1-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea		548.555	CWTFRDOIHJRUHI-RIPRBREISA-N	C27H31F3N4O5	InChI=1S/C27H31F3N4O5/c1-33-8-10-34(11-9-33)24(36)14-19-13-21-20-12-18(6-7-22(20)39-25(21)23(15-35)38-19)32-26(37)31-17-4-2-16(3-5-17)27(28,29)30/h2-7,12,19,21,23,25,35H,8-11,13-15H2,1H3,(H2,31,32,37)/t19-,21+,23-,25-/m1/s1	CN1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F				lincs	LSM-34489;	;formula	C27H31F3N4O5
chebi:98181				LSM-9560		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@H]4CCCN4C)C5=CC=CC=C5N2C)[C@H](C)CO	QNPXTRYBNJAKIP-TUJIQRHUSA-N	InChI=1S/C32H42N4O4/c1-21-17-36(22(2)19-37)32(39)30-29(25-13-8-9-14-26(25)35(30)5)24-12-7-6-11-23(24)20-40-28(21)18-34(4)31(38)27-15-10-16-33(27)3/h6-9,11-14,21-22,27-28,37H,10,15-20H2,1-5H3/t21-,22-,27-,28-/m1/s1	C32H42N4O4	546.701				lincs	LSM-9560;	;formula	C32H42N4O4
chebi:20550				5-aminosalicylaldehyde		5-amino-2-hydroxybenzaldehyde	InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2	[H]C(=O)c1cc(N)ccc1O	137.13600	C7H7NO2	BHLZAJPXLXRFAO-UHFFFAOYSA-N		chebi:22698		um-bbd_compid	c0747;	;reaxys	3235403;	;formula	C7H7NO2
chebi:92357				4-methoxybenzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		PYNKKMZSVFDYAC-UHFFFAOYSA-N	430.478	InChI=1S/C24H18N2O4S/c1-28-19-13-11-18(12-14-19)23(27)29-15-4-5-16-31-24-26-25-22(30-24)21-10-6-8-17-7-2-3-9-20(17)21/h2-3,6-14H,15-16H2,1H3	COC1=CC=C(C=C1)C(=O)OCC#CCSC2=NN=C(O2)C3=CC=CC4=CC=CC=C43	C24H18N2O4S		chebi:25238		lincs	LSM-2439;	;formula	C24H18N2O4S
chebi:23671				2,6-diaminopimelate(2-)		diaminoheptanedioate	C7H12N2O4	2,6-diaminoheptanedioate	InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p-2	188.18126	NC(CCCC(N)C([O-])=O)C([O-])=O	diaminopimelate	GMKMEZVLHJARHF-UHFFFAOYSA-L		chebi:28965		formula	C7H12N2O4
chebi:86452				1-icosyl-2-[(7Z,10Z,13Z,16Z)-docosatetraenoyl]-sn-glycero-3-phosphocholine		CCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	WSHCLKDGQAEXNQ-MRGADFHSSA-N	PC(O-20:0/22:4(7Z,10Z,13Z,16Z))	852.25760	InChI=1S/C50H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,26-27,31,33,49H,6-13,15,17-19,21,23-25,28-30,32,34-48H2,1-5H3/b16-14-,22-20-,27-26-,33-31-/t49-/m1/s1	C50H94NO7P	(2R)-2-{[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy}-3-(icosyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:85588	chebi:36702		formula	C50H94NO7P;	;lipid_maps_instance	LMGP01020243
chebi:66116				jaspamide N		725.66900	(4R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)(hydroxy)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone	RGEDKIOYAMGHKE-MPPAWCMYSA-N	C[C@H]1C[C@@H](C)\\C=C(C)\\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)C(C(O)c2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1	InChI=1S/C36H45BrN4O7/c1-19-15-20(2)17-22(4)48-29(43)18-28(24-11-13-25(42)14-12-24)40-35(46)31(41(6)36(47)23(5)38-34(45)21(3)16-19)32(44)30-26-9-7-8-10-27(26)39-33(30)37/h7-15,20-23,28,31-32,39,42,44H,16-18H2,1-6H3,(H,38,45)(H,40,46)/b19-15+/t20-,21-,22-,23-,28+,31?,32?/m0/s1	C36H45BrN4O7		chebi:35213	chebi:35681		reaxys	18837686;	;formula	C36H45BrN4O7
chebi:34720				diphenhydramine salicylate		C24H27NO4	393.47550	Diphenhydramine salicylate	2-(diphenylmethoxy)-N,N-dimethylethanaminium 2-hydroxybenzoate	Oc1ccccc1C([O-])=O.C[NH+](C)CCOC(c1ccccc1)c1ccccc1	RTSZUSOHOIFYSY-UHFFFAOYSA-N	InChI=1S/C17H21NO.C7H6O3/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;8-6-4-2-1-3-5(6)7(9)10/h3-12,17H,13-14H2,1-2H3;1-4,8H,(H,9,10)				cas	7491-10-3;	;drugbank	DB01075;	;kegg	C14015	D02419;	;formula	C24H27NO4
chebi:81945				sulfluramid		N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide	N-Ethylperfluorooctylsulfonamide	CCEKAJIANROZEO-UHFFFAOYSA-N	CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	N-ethylperfluorooctane-1-sulfonamide	InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3	C10H6F17NO2S	527.19800		chebi:35358		pesticides	sulfluramid;	;kegg	C18766;	;formula	C10H6F17NO2S;	;cas	4151-50-2;	;reaxys	2317462;	;pmid	1673400	2324377	1495031	15713031
chebi:67043				N-(2-hydroxyhexadecanoyl)sphinganine		N-(2-hydroxyhexadecanoyl)dihydroceramide	DHC-B' 18:0/16:0	InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(37)31(30-36)35-34(39)33(38)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h31-33,36-38H,3-30H2,1-2H3,(H,35,39)/t31-,32+,33?/m0/s1	Cer(d18:0/16:0(2OH))	NQXMVCBJWMTLGK-XIWRNSNHSA-N	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCC	N-(2-hydroxyhexadecanoyl)-sphinganine	555.91600	N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyhexadecanamide	N-(2-hydroxyhexadecanoyl)dihydrosphingosine	C34H69NO4		chebi:83247		reaxys	13494592;	;formula	C34H69NO4;	;lipid_maps_instance	LMSP02020029
chebi:121765				4-oxo-3-phenyl-1-phthalazinecarboxylic acid [2-[(1,1-dioxo-3-thiolanyl)amino]-2-oxoethyl] ester		C21H19N3O6S	441.459	C1CS(=O)(=O)CC1NC(=O)COC(=O)C2=NN(C(=O)C3=CC=CC=C32)C4=CC=CC=C4	LDVMGQIHEPYHJY-UHFFFAOYSA-N	InChI=1S/C21H19N3O6S/c25-18(22-14-10-11-31(28,29)13-14)12-30-21(27)19-16-8-4-5-9-17(16)20(26)24(23-19)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,22,25)				lincs	LSM-33208;	;formula	C21H19N3O6S
chebi:2915				atracurium besylate		atracurium besilate	[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC	besilate d'atracurium	2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] bisbenzenesulfonate	InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2	XXZSQOVSEBAPGS-UHFFFAOYSA-L	atracurii besilas	besilato de atracurio	1243.47900	C53H72N2O12.(C6H5O3S)2	C65H82N2O18S2				beilstein	3535417;	;kegg	D00758;	;formula	C53H72N2O12.(C6H5O3S)2	C65H82N2O18S2;	;drugbank	DB00732;	;cas	64228-81-5;	;patent	DE2655883	US4179507
chebi:51482				trifluorovinyllithium		87.95761	InChI=1S/C2F3.Li/c3-1-2(4)5;	C2F3Li	JPRWLTIIUDZUTF-UHFFFAOYSA-N	(trifluoroethenyl)lithium	[Li]C(F)=C(F)F				beilstein	4125051;	;gmelin	130655;	;formula	C2F3Li
chebi:89128				PI(20:4(5Z,8Z,11Z,14Z)/18:1(11Z))		1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(20:4w6/18:1w7)	Phosphatidylinositol(38:5)	PI(20:4w6/18:1w7)	[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(38:5)	PI(38:5)	885.114	ZNKMZGVZAZCFHT-JAGYCSJCSA-N	InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22-23,27,29,39,42-47,50-54H,3-10,12,15,18,20-21,24-26,28,30-38H2,1-2H3,(H,55,56)/b13-11-,16-14-,19-17-,23-22-,29-27-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	PIno(20:4/18:1)	PI(20:4n6/18:1n7)	C47H81O13P	PI(20:4/18:1)	Phosphatidylinositol(20:4w6/18:1w7)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])(O)=O	Phosphatidylinositol(20:4/18:1)	PIno(20:4n6/18:1n7)	Phosphatidylinositol(20:4n6/18:1n7)	1-Arachidonoyl-2-vaccenoyl-sn-glycero-3-phosphoinositol		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09895;	;metacyc	Phosphatidylinositols;	;formula	C47H81O13P;	;pmid	20671299
chebi:123370				[4-(2,3-dimethylphenyl)-1-piperazinyl]-[5-[(4-methoxyphenyl)sulfonylmethyl]-2-furanyl]methanone		InChI=1S/C25H28N2O5S/c1-18-5-4-6-23(19(18)2)26-13-15-27(16-14-26)25(28)24-12-9-21(32-24)17-33(29,30)22-10-7-20(31-3)8-11-22/h4-12H,13-17H2,1-3H3	PDNWQTIPSVDUJE-UHFFFAOYSA-N	468.567	CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C3=CC=C(O3)CS(=O)(=O)C4=CC=C(C=C4)OC)C	C25H28N2O5S				lincs	LSM-34812;	;formula	C25H28N2O5S
chebi:5641				heliosupine		InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15-,16+,20+/m0/s1	C20H31NO7	(1S,7aR)-7-[({(2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoyl}oxy)methyl]-2,3,5,7a-tetrahydro-1H-pyrrolo[1,2-a]pyrrol-1-yl (2Z)-2-methylbut-2-enoate	Cynoglossofin	Cynoglossophine	Cynoglossofine	Heliosupin	397.46260	7-Angelyl-9-echimidinylheliotridine	Heliosupine	HRSGCYGUWHGOPY-UKLMUADPSA-N	[H][C@@]12[C@H](CCN1CC=C2COC(=O)[C@](O)([C@H](C)O)C(C)(C)O)OC(=O)C(\\C)=C/C		chebi:36432		cas	32728-78-2;	;kegg	C10319;	;knapsack	C00002088;	;formula	C20H31NO7
chebi:76034				thioflavin T cation		C17H19N2S	thioflavin T(1+)	283.41100	FXEKRIDRIFBJOR-UHFFFAOYSA-N	CN(C)c1ccc(cc1)-c1sc2cc(C)ccc2[n+]1C	InChI=1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1	2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium				reaxys	3910379;	;formula	C17H19N2S
chebi:101835				2-[(1R,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		InChI=1S/C24H35N3O5/c1-27(2)13-23(30)26-16-8-9-20-18(10-16)19-11-17(31-21(14-28)24(19)32-20)12-22(29)25-15-6-4-3-5-7-15/h8-10,15,17,19,21,24,28H,3-7,11-14H2,1-2H3,(H,25,29)(H,26,30)/t17-,19+,21+,24-/m0/s1	KRQAAGOFZVBHDO-FCMRVMJTSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NC4CCCCC4	C24H35N3O5	445.553		chebi:22475		lincs	LSM-13197;	;formula	C24H35N3O5
chebi:53236				captopril disulfide		1,1'-(dithiobis(2-methyl-1-oxo-3,1-propanediyl))bis-(S-(R*,R*))-L-Proline	ZWKRXBCJAUKDCI-KRCVMZOZSA-N	C18H28N2O6S2	CC(CSSC[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O)C(=O)N1CCC[C@H]1C(O)=O	432.55500	CPS-SCP	InChI=1S/C18H28N2O6S2/c1-11(15(21)19-7-3-5-13(19)17(23)24)9-27-28-10-12(2)16(22)20-8-4-6-14(20)18(25)26/h11-14H,3-10H2,1-2H3,(H,23,24)(H,25,26)/t11-,12?,13+,14+/m1/s1	1,1'-[disulfanylbis(2-methyl-1-oxopropane-3,1-diyl)]bis[L-proline]	captopril disulphide	CP-S-S-CP	(2S)-1-[(2S)-3-({3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl}disulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid	SQ 14,551	1,1'-[dithiobis(D-2-methyl-1-oxopropane-3,1-diyl)]bis[L-proline]		chebi:35489		beilstein	4030464;	;cas	64806-05-9;	;pmid	8391658	16354113	3297070	3058486	8811438	21645680	6389826	6095854	3072405	3334413	3063549	15524189	9803987	6368577	15773800	3297733	2420897	3530304	22534199	2202207;	;formula	C18H28N2O6S2
chebi:130589				N-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		539.730	C27H45N3O6S	DRBRVKGUSIXHOZ-MAUQACMESA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CC3	InChI=1S/C27H45N3O6S/c1-19-15-30(20(2)18-31)27(32)24-14-23(28-37(5,33)34)11-12-25(24)36-21(3)8-6-7-13-35-26(19)17-29(4)16-22-9-10-22/h11-12,14,19-22,26,28,31H,6-10,13,15-18H2,1-5H3/t19-,20+,21-,26+/m1/s1		chebi:24995		lincs	LSM-42138;	;formula	C27H45N3O6S
chebi:117799				4-(dimethylamino)-N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C	XJLXIOLTLBOFKC-GIRPNKPCSA-N	C29H50N4O7S	InChI=1S/C29H50N4O7S/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-28(35)12-10-15-31(4)5)13-14-26(25)40-23(3)11-8-9-16-39-27(21)19-32(6)41(7,37)38/h13-14,17,21-23,27,34H,8-12,15-16,18-20H2,1-7H3,(H,30,35)/t21-,22+,23-,27-/m0/s1	598.797		chebi:24995		lincs	LSM-29248;	;formula	C29H50N4O7S
chebi:96109				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		WVGLRASGSLBUCZ-SXDGJLEOSA-N	C29H39N5O4	521.652	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)N=N2)[C@H](C)CO	InChI=1S/C29H39N5O4/c1-22-16-34(23(2)20-35)29(36)10-7-15-33-18-25(30-31-33)21-37-28(22)19-32(3)17-24-11-13-27(14-12-24)38-26-8-5-4-6-9-26/h4-6,8-9,11-14,18,22-23,28,35H,7,10,15-17,19-21H2,1-3H3/t22-,23+,28+/m0/s1		chebi:35618		lincs	LSM-7488;	;formula	C29H39N5O4
chebi:111607				1-[[(2S,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		GIKJWVQVMSIYNX-JXXFODFXSA-N	C22H36N4O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	420.546	InChI=1S/C22H36N4O4/c1-14(2)23-22(29)25(7)12-20-15(3)11-26(16(4)13-27)21(28)18-10-17(24(5)6)8-9-19(18)30-20/h8-10,14-16,20,27H,11-13H2,1-7H3,(H,23,29)/t15-,16-,20-/m1/s1		chebi:23665		lincs	LSM-23021;	;formula	C22H36N4O4
chebi:113505				1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		InChI=1S/C24H36N6O5/c1-17-13-29(18(2)15-31)23(32)10-7-11-30-19(12-25-27-30)16-35-22(17)14-28(3)24(33)26-20-8-5-6-9-21(20)34-4/h5-6,8-9,12,17-18,22,31H,7,10-11,13-16H2,1-4H3,(H,26,33)/t17-,18+,22+/m1/s1	488.581	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3OC)[C@@H](C)CO	C24H36N6O5	LJFLDXJAOYTNMN-FGSXEWAUSA-N		chebi:24995		lincs	LSM-24912;	;formula	C24H36N6O5
chebi:69778				chlorajaponilide B, (rel)-		InChI=1S/C39H40O14/c1-15-7-28(42)51-14-36(46)23-9-22(23)34(3)24(36)10-20-18(13-50-27(41)6-5-26(40)49-12-15)32(44)52-37(20)25(34)11-21-17-8-19(17)35(4)33(45)39(48)29(16(2)31(43)53-39)30(37)38(21,35)47/h7,11,17,19,22-25,30,46-48H,5-6,8-10,12-14H2,1-4H3/b15-7+/t17-,19+,22+,23-,24+,25-,30+,34-,35+,36-,37-,38+,39-/m0/s1	[H][C@]12C[C@@]1([H])[C@]1(C)C(=O)[C@@]3(O)OC(=O)C(C)=C3[C@@]3([H])[C@]1(O)C2=C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\\C=C(C)\\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O	C39H40O14	732.72650	CFZSYGYUFBAGCH-QGHUWLITSA-N				pmid	21650224;	;formula	C39H40O14
chebi:99351				N-[(2R,3R)-4-[[(4-fluoroanilino)-oxomethyl]-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-4-oxanecarboxamide		453.548	InChI=1S/C23H36FN3O5/c1-16(21(31-4)14-26(3)22(29)18-9-11-32-12-10-18)13-27(17(2)15-28)23(30)25-20-7-5-19(24)6-8-20/h5-8,16-18,21,28H,9-15H2,1-4H3,(H,25,30)/t16-,17+,21+/m1/s1	C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)C(=O)C2CCOCC2)OC	C23H36FN3O5	OIIKGOKDOCINHJ-WWMYMODYSA-N				lincs	LSM-10730;	;formula	C23H36FN3O5
chebi:67212				[beta-D-Galf-(1->5)-beta-D-Galf-(1->6)]14-beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-)		6070.68110	C244H405NO166P2	beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}phosphinato)oxy]phosphinato}-2-deoxy-alpha-D-glucopyranose	WHUJCFISQGNUIH-SGHSUKTHSA-L	InChI=1S/C244H407NO166P2/c1-74(2)23-14-24-75(3)25-15-26-76(4)27-16-28-77(5)29-17-30-78(6)31-18-32-79(7)33-19-34-80(8)35-20-36-81(9)37-21-38-82(10)39-22-40-83(11)41-42-360-412(342,343)411-413(344,345)410-213-117(245-85(13)263)212(118(279)101(44-247)362-213)409-228-164(325)119(280)181(84(12)361-228)378-244-180(341)149(310)211(408-244)116(59-262)377-243-179(340)134(295)196(393-243)100(278)73-359-227-163(324)148(309)210(407-227)115(58-261)376-242-178(339)133(294)195(392-242)99(277)72-358-226-162(323)147(308)209(406-226)114(57-260)375-241-177(338)132(293)194(391-241)98(276)71-357-225-161(322)146(307)208(405-225)113(56-259)374-240-176(337)131(292)193(390-240)97(275)70-356-224-160(321)145(306)207(404-224)112(55-258)373-239-175(336)130(291)192(389-239)96(274)69-355-223-159(320)144(305)206(403-223)111(54-257)372-238-174(335)129(290)191(388-238)95(273)68-354-222-158(319)143(304)205(402-222)110(53-256)371-237-173(334)128(289)190(387-237)94(272)67-353-221-157(318)142(303)204(401-221)109(52-255)370-236-172(333)127(288)189(386-236)93(271)66-352-220-156(317)141(302)203(400-220)108(51-254)369-235-171(332)126(287)188(385-235)92(270)65-351-219-155(316)140(301)202(399-219)107(50-253)368-234-170(331)125(286)187(384-234)91(269)64-350-218-154(315)139(300)201(398-218)106(49-252)367-233-169(330)124(285)186(383-233)90(268)63-349-217-153(314)138(299)200(397-217)105(48-251)366-232-168(329)123(284)185(382-232)89(267)62-348-216-152(313)137(298)199(396-216)104(47-250)365-231-167(328)122(283)184(381-231)88(266)61-347-215-151(312)136(297)198(395-215)103(46-249)364-230-166(327)121(282)183(380-230)87(265)60-346-214-150(311)135(296)197(394-214)102(45-248)363-229-165(326)120(281)182(379-229)86(264)43-246/h23,25,27,29,31,33,35,37,39,41,84,86-244,246-262,264-341H,14-22,24,26,28,30,32,34,36,38,40,42-73H2,1-13H3,(H,245,263)(H,342,343)(H,344,345)/p-2/b75-25+,76-27-,77-29-,78-31-,79-33-,80-35-,81-37-,82-39-,83-41-/t84-,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119-,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,180+,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212+,213+,214+,215+,216+,217+,218+,219+,220+,221+,222+,223+,224+,225+,226+,227+,228-,229+,230+,231+,232+,233+,234+,235+,236+,237+,238+,239+,240+,241+,242+,243+,244+/m0/s1	[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](OC[C@@H](O)[C@]3([H])O[C@@H](O[C@H](CO)[C@]4([H])O[C@@H](OC[C@@H](O)[C@]5([H])O[C@@H](O[C@H](CO)[C@]6([H])O[C@@H](OC[C@@H](O)[C@]7([H])O[C@@H](O[C@H](CO)[C@]8([H])O[C@@H](OC[C@@H](O)[C@]9([H])O[C@@H](O[C@H](CO)[C@]%10([H])O[C@@H](OC[C@@H](O)[C@]%11([H])O[C@@H](O[C@H](CO)[C@]%12([H])O[C@@H](OC[C@@H](O)[C@]%13([H])O[C@@H](O[C@H](CO)[C@]%14([H])O[C@@H](OC[C@@H](O)[C@]%15([H])O[C@@H](O[C@H](CO)[C@]%16([H])O[C@@H](OC[C@@H](O)[C@]%17([H])O[C@@H](O[C@H](CO)[C@]%18([H])O[C@@H](OC[C@@H](O)[C@]%19([H])O[C@@H](O[C@H](CO)[C@]%20([H])O[C@@H](OC[C@@H](O)[C@]%21([H])O[C@@H](O[C@H](CO)[C@]%22([H])O[C@@H](OC[C@@H](O)[C@]%23([H])O[C@@H](O[C@H](CO)[C@]%24([H])O[C@@H](OC[C@@H](O)[C@]%25([H])O[C@@H](O[C@H](CO)[C@]%26([H])O[C@@H](OC[C@@H](O)[C@]%27([H])O[C@@H](O[C@H](CO)[C@]%28([H])O[C@@H](OC[C@@H](O)[C@]%29([H])O[C@@H](O[C@H](CO)[C@]%30([H])O[C@@H](O[C@H]%31[C@H](C)O[C@@H](O[C@H]%32[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CCC=C(C)C)[C@@H]%32NC(C)=O)[C@H](O)[C@@H]%31O)[C@H](O)[C@H]%30O)[C@H](O)[C@H]%29O)[C@H](O)[C@H]%28O)[C@H](O)[C@H]%27O)[C@H](O)[C@H]%26O)[C@H](O)[C@H]%25O)[C@H](O)[C@H]%24O)[C@H](O)[C@H]%23O)[C@H](O)[C@H]%22O)[C@H](O)[C@H]%21O)[C@H](O)[C@H]%20O)[C@H](O)[C@H]%19O)[C@H](O)[C@H]%18O)[C@H](O)[C@H]%17O)[C@H](O)[C@H]%16O)[C@H](O)[C@H]%15O)[C@H](O)[C@H]%14O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO	[beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)]14-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-diphospho-trans,octacis-decaprenol	[beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)]14-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-diphospho-trans,octacis-decaprenol(2-)				pmid	18423586;	;formula	C244H405NO166P2
chebi:75150				3-dehydro-D-glucose-6-phosphate		C6H11O9P	XTCSSQUVVLDALS-KCLVSGOISA-N	258.11990	6-O-phospho-D-ribo-hexopyranos-3-ulose	3-keto-D-glucose-6-phosphate	3-oxo-D-glucose-6-phosphate	D-ribo-hexopyranos-3-ulose-6-phosphate	InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-3,5-7,9-10H,1H2,(H2,11,12,13)/t2-,3-,5-,6?/m1/s1	OC1O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)[C@H]1O				pmid	23586652;	;formula	C6H11O9P;	;metacyc	3-oxo-D-glucose-6-phosphate
chebi:89858				3-Hydroxy-3-carboxymethyl-adipic acid		GLPOQLKJZBFEMA-UHFFFAOYSA-N	220.177	OC(=O)CCC(O)(CC(O)=O)CC(O)=O	3-(carboxymethyl)-3-hydroxyhexanedioic acid	InChI=1S/C8H12O7/c9-5(10)1-2-8(15,3-6(11)12)4-7(13)14/h15H,1-4H2,(H,9,10)(H,11,12)(H,13,14)	C8H12O7				hmdb	HMDB59775;	;pmid	2338430;	;formula	C8H12O7
chebi:88405				Homovanillic acid sulfate		4-Sulfooxy-3-methoxyphenylacetic acid	3-Methoxy-4-(sulfooxy)-benzeneacetic acid	InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)	IACOAKYXFIWAQN-UHFFFAOYSA-N	4-Sulfooxy-3-methoxy-benzeneacetic acid	262.238	C9H10O7S	2-[3-methoxy-4-(sulfooxy)phenyl]acetic acid	S(=O)(=O)(OC=1C(=CC(=CC1)CC(O)=O)OC)O		chebi:30879		cas	38339-06-9;	;hmdb	HMDB11719;	;pmid	22827565;	;formula	C9H10O7S
chebi:15502		chebi:20594	chebi:12141	chebi:2130		5-hydroxythiophene-2-carbonyl-CoA		893.66958	5-Hydroxythiophene-2-carbonyl-CoA	NVBINDTXSDBAEW-ITIYDSSPSA-N	S-(5-hydroxythiophene-2-carbonyl)-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)s1	5-hydroxythiophene-2-carbonyl-coenzyme A	InChI=1S/C26H38N7O18P3S2/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-55-25(39)14-3-4-16(35)56-14)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(36)24(49-13)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-13,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1	C26H38N7O18P3S2	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(5-hydroxythiophene-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:17984		kegg	C07348;	;formula	C26H38N7O18P3S2
chebi:68438				Fe-coproporphyrin III(4-)		[3,3',3'',3'''-(3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrayl--tetrayl-kappa(4)N(21),N(22),N(23),N(24))tetrapropanoato(6-)]ferrate(4-)	SXDINBXHOHHTMY-RGGAHWMASA-H	CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(CCC([O-])=O)c4C=C5C(C)=C(CCC([O-])=O)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2	704.50600	Fe-coproporphyrin III	C36H32FeN4O8	InChI=1S/C36H38N4O8.Fe/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H6,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-6/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;		chebi:35754		formula	C36H32FeN4O8
chebi:51788				faropenem		285.31724	6-(1-hydroxyethyl)-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylic acid	C12H15NO5S	InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5?,6-,7?,11-/m1/s1	[H][C@@]1(CCCO1)C1=C(N2C(=O)C(C(C)O)[C@@]2([H])S1)C(O)=O	HGGAKXAHAYOLDJ-YZJVMBJSSA-N	(5R)-6-(1-hydroxyethyl)-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid		chebi:35996		formula	C12H15NO5S
chebi:21727				N-glycoloylmannosamine		C8H15NO7		chebi:16062		formula	C8H15NO7
chebi:33565		chebi:11426	chebi:20201		2,3-dihydroxybenzenesulfonate		C6H5O5S	3-sulfocatechol	189.16690	Oc1cccc(c1O)S([O-])(=O)=O	VZYDKJOUEPFKMW-UHFFFAOYSA-M	InChI=1S/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1	2,3-dihydroxybenzenesulfonate		chebi:33564		um-bbd_compid	c0246;	;kegg	C06336;	;formula	C6H5O5S	189.16690
chebi:62218				23,24-dihydrocucurbitacin D		2beta,16alpha,20,25- tetrahydroxy-9beta-methyl-19-nor-10alpha-lanost-5-ene-3,11,22-trione	2beta,16alpha,20,25-tetrahydroxy-10alpha-cucurbit-5-ene-3,11,22-trione	ITMUUFDDBRYVNJ-VOKXYEOFSA-N	(2S,4R)-2,16,20,25-tetrahydroxy-9beta,10,14-trimethyl-4,9-cyclo-9,10-seco-16alpha-cholest-5-ene-1,11,22-trione	C30H46O7	InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23,31-32,36-37H,10-15H2,1-8H3/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1	[H][C@@]12C[C@H](O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)CCC(C)(C)O)[C@@]3(C)CC(=O)[C@@]21C	518.68200				reaxys	2513994;	;formula	C30H46O7
chebi:133739				pyroglutamylglutaminate		C([C@H]1NC(CC1)=O)(=O)N[C@H](C([O-])=O)CCC(=O)N	5-oxoprolylglutaminate	5-oxo-L-prolyl-L-glutaminate	InChI=1S/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)/p-1/t5-,6-/m0/s1	L-pyroglutamyl-L-glutaminate	C10H14N3O5	L-p-Glu-L-Gln(1-)	(2S)-5-amino-5-oxo-2-[(5-oxo-L-prolyl)amino]pentanoate	p-Glu-Gln(1-)	256.236	ILAITOFTZJRIFJ-WDSKDSINSA-M				formula	C10H14N3O5
chebi:99534				N-[(5S,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-pyridinecarboxamide		InChI=1S/C27H36N4O4/c1-18-14-31(15-20-7-8-20)19(2)17-35-24-12-22(29-26(32)21-6-5-11-28-13-21)9-10-23(24)27(33)30(3)16-25(18)34-4/h5-6,9-13,18-20,25H,7-8,14-17H2,1-4H3,(H,29,32)/t18-,19-,25-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CN=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4	SVYAWRHJWQCLRG-MPCDZSKCSA-N	480.600	C27H36N4O4		chebi:24995		lincs	LSM-10913;	;formula	C27H36N4O4
chebi:123462				2-[(2S,5S,6S)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		455.504	C24H29N3O6	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	InChI=1S/C24H29N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-7,10-11,15,18-19,22,28H,8-9,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18-,19-,22+/m0/s1	IDXOYAHYVHCYJQ-SXTKRDDTSA-N				lincs	LSM-34904;	;formula	C24H29N3O6
chebi:53667				cefadroxil monohydrate		Cefadroxil 1-wasser	O.[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O	NBFNMSULHIODTC-CYJZLJNKSA-N	InChI=1S/C16H17N3O5S.H2O/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8;/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24);1H2/t10-,11-,15-;/m1./s1	cefadroxil	(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/1)	Cefadroxil	381.40400	7beta-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,4-didehydrocepham-4-carboxylic acid--water (1/1)	C16H19N3O6S				beilstein	5694571;	;kegg	D02353;	;formula	C16H19N3O6S;	;patent	US4504657;	;cas	66592-87-8;	;drugbank	DB01140;	;pmid	7227625;	;reaxys	5694571
chebi:237958				(\{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato\}oxy)(phosphonatooxy)phosphinate				chebi:37045	chebi:37096		formula	
chebi:73426				Asn-Ser		N-S	N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(O)=O	219.19520	L-Asn-L-Ser	L-asparaginyl-L-serine	SONUFGRSSMFHFN-IMJSIDKUSA-N	NS	InChI=1S/C7H13N3O5/c8-3(1-5(9)12)6(13)10-4(2-11)7(14)15/h3-4,11H,1-2,8H2,(H2,9,12)(H,10,13)(H,14,15)/t3-,4-/m0/s1	C7H13N3O5		chebi:46761		hmdb	HMDB28740;	;reaxys	14813041;	;formula	C7H13N3O5
chebi:108113				3-phenyl-1H-quinoxalin-2-one		InChI=1S/C14H10N2O/c17-14-13(10-6-2-1-3-7-10)15-11-8-4-5-9-12(11)16-14/h1-9H,(H,16,17)	ZBBQSGVRBQKLLE-UHFFFAOYSA-N	C14H10N2O	C1=CC=C(C=C1)C2=NC3=CC=CC=C3NC2=O	222.243				lincs	LSM-19490;	;formula	C14H10N2O
chebi:97811				N-[(2S,3R,6S)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide		C21H29ClN2O5	FKDHCSBIQDWEMT-QXAKKESOSA-N	InChI=1S/C21H29ClN2O5/c22-17-4-2-1-3-15(17)12-23-20(26)11-16-5-6-18(19(13-25)29-16)24-21(27)14-7-9-28-10-8-14/h1-4,14,16,18-19,25H,5-13H2,(H,23,26)(H,24,27)/t16-,18+,19+/m0/s1	424.919	C1C[C@H]([C@H](O[C@@H]1CC(=O)NCC2=CC=CC=C2Cl)CO)NC(=O)C3CCOCC3				lincs	LSM-9190;	;formula	C21H29ClN2O5
chebi:12855				(1S,2S)-cyclohexa-3,5-diene-1,2-diol		C6H8O2	(1S,2S)-cyclohexa-3,5-diene-1,2-diol	InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m0/s1	YDRSQRPHLBEPTP-WDSKDSINSA-N	112.12652	O[C@H]1C=CC=C[C@@H]1O		chebi:16740		beilstein	4658202	2324500;	;formula	C6H8O2
chebi:72457				2-fluoroadenine		F-Ade	2-fluoro-1H-purin-6-amine	InChI=1S/C5H4FN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)	2-fluoro-6-aminopurine	NSC 27364	BRN 0610958	Nc1nc(F)nc2nc[nH]c12	2-fluoro-7(9)H-purin-6-ylamine	153.11720	WKMPTBDYDNUJLF-UHFFFAOYSA-N	SRI 774	C5H4FN5	2-fluoro-7H-purin-6-amine	2-Fad				pdbechem	A2F;	;formula	C5H4FN5;	;cas	700-49-2;	;patent	EP2070931;	;pmid	9634004	3307790	19388075;	;reaxys	11305663
chebi:96056				N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C28H33N5O6S	567.659	RZEXHRSKTOKTQU-FHAGJXEFSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3OC)O[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@H](C)CO	InChI=1S/C28H33N5O6S/c1-19-14-33(20(2)17-34)28(35)23-12-21(10-11-22-8-6-7-9-24(22)38-5)13-29-27(23)39-25(19)15-32(4)40(36,37)26-16-31(3)18-30-26/h6-9,12-13,16,18-20,25,34H,14-15,17H2,1-5H3/t19-,20-,25+/m1/s1		chebi:51683		lincs	LSM-7435;	;formula	C28H33N5O6S
chebi:48790		chebi:48789	chebi:30266		(2R)-2-\{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino\}-2-methylbutanenitrile		InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m1/s1	CCNc1nc(Cl)nc(N[C@](C)(CC)C#N)n1	C10H15ClN6	DG-420315	IUCVBFHDSFSEIK-SNVBAGLBSA-N	254.71924	2-CHLORO-4-ETHYLAMINO-6-(R(+)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE	(2R)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile		chebi:30265		drugbank	DB07552;	;pdbechem	CET;	;formula	254.71924	C10H15ClN6
chebi:110232				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=C4OC	IYABYMCTXJKIHR-MNUQHFOJSA-N	InChI=1S/C25H30N2O7/c1-31-14-24(30)27-16-7-8-21-18(9-16)19-10-17(33-22(13-28)25(19)34-21)11-23(29)26-12-15-5-3-4-6-20(15)32-2/h3-9,17,19,22,25,28H,10-14H2,1-2H3,(H,26,29)(H,27,30)/t17-,19+,22+,25-/m0/s1	470.516	C25H30N2O7				lincs	LSM-21681;	;formula	C25H30N2O7
chebi:82056				Mebenil		InChI=1S/C14H13NO/c1-11-7-5-6-10-13(11)14(16)15-12-8-3-2-4-9-12/h2-10H,1H3,(H,15,16)	MZNCVTCEYXDDIS-UHFFFAOYSA-N	C14H13NO	Cc1ccccc1C(=O)Nc1ccccc1	211.25910		chebi:22702		cas	7055-03-0;	;kegg	C18913;	;formula	C14H13NO
chebi:107963				4-[4-oxo-2-[[2-oxo-2-[(phenylmethyl)amino]ethyl]thio]-3-quinazolinyl]-1-piperidinecarboxylic acid ethyl ester		InChI=1S/C25H28N4O4S/c1-2-33-25(32)28-14-12-19(13-15-28)29-23(31)20-10-6-7-11-21(20)27-24(29)34-17-22(30)26-16-18-8-4-3-5-9-18/h3-11,19H,2,12-17H2,1H3,(H,26,30)	480.581	CCOC(=O)N1CCC(CC1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)NCC4=CC=CC=C4	C25H28N4O4S	XIUIRBACTBFYRV-UHFFFAOYSA-N				lincs	LSM-19340;	;formula	C25H28N4O4S
chebi:95358				5-[14-hydroxy-10,13-dimethyl-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyranone		InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19?,20?,21?,22?,24-,25+,26+,27-,28?,29?,30?/m0/s1	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O	C30H42O8	MYEJFUXQJGHEQK-RLQJMXQZSA-N	530.651		chebi:26766		lincs	LSM-6737;	;formula	C30H42O8
chebi:20909				D-arabinarate(1-)		hydrogen D-arabinarate	C5H7O7		chebi:35393		formula	C5H7O7
chebi:103144				N-[(2S,3R)-4-[benzenesulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide		InChI=1S/C21H30N4O5S/c1-16(20(30-4)14-24(3)21(27)19-12-22-10-11-23-19)13-25(17(2)15-26)31(28,29)18-8-6-5-7-9-18/h5-12,16-17,20,26H,13-15H2,1-4H3/t16-,17-,20-/m1/s1	C21H30N4O5S	C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@@H](CN(C)C(=O)C2=NC=CN=C2)OC	RULZJLKRRRCHIA-MBOZVWFJSA-N	450.554		chebi:35358		lincs	LSM-14489;	;formula	C21H30N4O5S
chebi:44368		chebi:7592		nitrofurazone		(5-nitro-2-furfurylidenamino)urea	Nifuzon	nitrofural	Monafuracin	Mastofuran	5-nitrofuran-2-carbaldehyde semicarbazone	Furacin	5-nitrofurfural semicarbazone	Furesol	Furazol W	198.13620	2-[(5-nitro-2-furyl)methylene]hydrazinecarboxamide	Furacillin	Chemofuran	Furacoccid	IAIWVQXQOWNYOU-UHFFFAOYSA-N	nitrofuralum	Furacinetten	5-Nitro-2-furaldehyde semicarbazone	InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)	C6H6N4O4	NC(=O)NN=Cc1ccc(o1)[N+]([O-])=O	Mammex	1-(5-nitro-2-furfurylidene)semicarbazide	Alfucin	5-nitrofuraldehyde semicarbazide	Amifur	Furaldon		chebi:87210		wikipedia	Nitrofural;	;lincs	LSM-3779;	;kegg	C08042	D00862;	;hmdb	HMDB14480;	;formula	C6H6N4O4;	;drugbank	DB00336;	;cas	59-87-0;	;patent	US2927110	US2416234;	;reaxys	86403;	;pmid	2292799	23957951	22355582	14703769	2137394;	;pdbechem	NFZ
chebi:59260				(R)-bethanechol		NZUPCNDJBJXXRF-ZCFIWIBFSA-O	C[C@H](C[N+](C)(C)C)OC(N)=O	161.22210	InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m1/s1	(R)-carbamoyl-beta-methylcholine	(2R)-2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium	C7H17N2O2		chebi:3084		beilstein	6890835;	;drugbank	DB01019;	;formula	C7H17N2O2
chebi:30723				tetraperoxidochromate(3-)		[Cr(O2)4](3-)	InChI=1S/Cr.4O2/c;4*1-2/q+5;4*-2	CrO8	tetraperoxidochromate(3-)	179.99130	Cr(O2)4(3-)	tetraperoxidochromate(V)	O1O[Cr-3]112345OO1.O2O3.O4O5	RKLYJJNCXDGZPX-UHFFFAOYSA-N				gmelin	27100;	;formula	CrO8;	;molbase	135
chebi:62926				1-diphospho-1D-myo-inositol 3,4,5,6-tetrakisphosphate		(1R,2R,3S,4R,5S,6S)-2-hydroxy-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate	RLQGQDJUKRAXDX-YORTWTKJSA-N	660.03530	3,4,5,6-tetrakis-O-phosphono-1D-myo-inositol 1-(trihydrogen diphosphate)	1-PP-IP4	InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(26-32(11,12)13)6(28-34(17,18)19)5(27-33(14,15)16)3(1)29-36(23,24)30-35(20,21)22/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+/m1/s1	C6H18O24P6	O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(=O)OP(O)(O)=O		chebi:25449		formula	C6H18O24P6
chebi:17155		chebi:6663	chebi:25137	chebi:14567		flavonol 3-O-(6-O-malonyl-beta-D-glucoside)		Flavonol 3-O-(6-O-malonyl-beta-D-glucoside)	4-oxo-2-phenyl-4H-chromen-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside	C24H17O11R5	flavonol 3-O-(6-O-malonyl-beta-D-glucoside)s	O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@@H]1O		chebi:22798		kegg	C04385;	;formula	C24H17O11R5
chebi:76934				3,12-dihydroxylauric acid		3,12-dihydroxydodecanoic acid	beta,omega-dihydroxydodecanoic acid	OCCCCCCCCCC(O)CC(O)=O	InChI=1S/C12H24O4/c13-9-7-5-3-1-2-4-6-8-11(14)10-12(15)16/h11,13-14H,1-10H2,(H,15,16)	beta,omega-dihydroxylauric acid	232.31660	JGEFOCOPBYAGDE-UHFFFAOYSA-N	C12H24O4		chebi:59845	chebi:59554	chebi:10615	chebi:35972		formula	C12H24O4
chebi:47811				penamcarboxylate		penamcarboxylates		chebi:35992	chebi:35757		formula	
chebi:111737				N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		TZWYYOCTWDTYLD-IEGUWTFLSA-N	556.619	C27H39F3N4O5	InChI=1S/C27H39F3N4O5/c1-17-14-34(18(2)16-35)25(37)21-13-20(31-24(36)11-12-27(28,29)30)9-10-22(21)39-23(17)15-33(3)26(38)32-19-7-5-4-6-8-19/h9-10,13,17-19,23,35H,4-8,11-12,14-16H2,1-3H3,(H,31,36)(H,32,38)/t17-,18+,23-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO				lincs	LSM-23151;	;formula	C27H39F3N4O5
chebi:33801				D-glucarate(1-)		D-saccharate	hydrogen D-glucarate	C6H9O8	D-saccharate(1-)		chebi:35392		formula	C6H9O8
chebi:81980				triticonazole		(+-)-triticonazole	(RS)-triticonazole	rac-(5E)-5-(4-chlorobenzylidene)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol	rac-triticonazole	racemic triticonazole	C17H20ClN3O	317.81300				pesticides	triticonazole;	;kegg	C18815;	;formula	C17H20ClN3O;	;cas	131983-72-7;	;patent	NZ586470	DE102011017716	NZ583665	NZ568508;	;pmid	24347516	25331721;	;reaxys	8395366
chebi:116293				3-methyl-4-thiophen-2-yl-2,4,4a,6,7,8-hexahydropyrazolo[3,4-b]quinolin-5-one		C15H15N3OS	285.366	CC1=C2C(C3C(=NC2=NN1)CCCC3=O)C4=CC=CS4	InChI=1S/C15H15N3OS/c1-8-12-14(11-6-3-7-20-11)13-9(4-2-5-10(13)19)16-15(12)18-17-8/h3,6-7,13-14H,2,4-5H2,1H3,(H,17,18)	KFGNLRLBFYNRGU-UHFFFAOYSA-N				lincs	LSM-27748;	;formula	C15H15N3OS
chebi:5593				HMMF		KOCFTADHOAAXFC-UHFFFAOYSA-N	CN(CO)C=O	N-Hydroxymethyl-N-methylformamide	C3H7NO2	HMMF	InChI=1S/C3H7NO2/c1-4(2-5)3-6/h2,6H,3H2,1H3	89.093		chebi:37622		cas	20546-32-1;	;kegg	C11488;	;formula	C3H7NO2
chebi:99354				2-[(2S,4aS,12aS)-8-[[(2-fluorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		InChI=1S/C24H25FN2O6/c1-27-19-9-8-15(12-22(28)31-2)33-21(19)13-32-20-10-7-14(11-17(20)24(27)30)26-23(29)16-5-3-4-6-18(16)25/h3-7,10-11,15,19,21H,8-9,12-13H2,1-2H3,(H,26,29)/t15-,19-,21+/m0/s1	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)OC	C24H25FN2O6	QVBIDJFZXMTPPC-PAXLWEDBSA-N	456.464				lincs	LSM-10733;	;formula	C24H25FN2O6
chebi:32832				threoninate		C4H8NO3	threoninate	threonine anion	rel-(2R,3S)-2-amino-3-hydroxybutanoate		chebi:33558		formula	C4H8NO3
chebi:111753				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclohexanecarboxamide		LSKFJJLXCXBANC-GNMOFYLKSA-N	InChI=1S/C31H42N4O6/c1-20-17-35(21(2)19-36)30(38)25-11-8-12-26(33-29(37)22-9-6-5-7-10-22)28(25)41-27(20)18-34(3)31(39)32-23-13-15-24(40-4)16-14-23/h8,11-16,20-22,27,36H,5-7,9-10,17-19H2,1-4H3,(H,32,39)(H,33,37)/t20-,21-,27+/m1/s1	C31H42N4O6	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	566.690				lincs	LSM-23167;	;formula	C31H42N4O6
chebi:62338				O(4)-phosphonato-L-tyrosine(2-)		(2S)-2-azaniumyl-3-[4-(phosphonatooxy)phenyl]propanoate	O(4)-phospho-L-tyrosine	DCWXELXMIBXGTH-QMMMGPOBSA-L	C9H10NO6P	[NH3+][C@@H](Cc1ccc(OP([O-])([O-])=O)cc1)C([O-])=O	(2S)-2-ammonio-3-[4-(phosphonatooxy)phenyl]propanoate	InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2/t8-/m0/s1	259.15260		chebi:74955		reaxys	10774475;	;formula	C9H10NO6P;	;metacyc	CPD-3728
chebi:118799				4-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]-3-oxanyl]benzamide		TXCGFGBWYOSXMX-PWRODBHTSA-N	InChI=1S/C23H27FN2O4/c24-18-8-6-17(7-9-18)23(29)26-20-11-10-19(30-21(20)15-27)14-22(28)25-13-12-16-4-2-1-3-5-16/h1-9,19-21,27H,10-15H2,(H,25,28)(H,26,29)/t19-,20+,21+/m0/s1	414.471	C23H27FN2O4	C1C[C@H]([C@H](O[C@@H]1CC(=O)NCCC2=CC=CC=C2)CO)NC(=O)C3=CC=C(C=C3)F				lincs	LSM-30248;	;formula	C23H27FN2O4
chebi:113475				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)N=N2)[C@H](C)CO	C24H34F3N5O3	497.555	QAXWADXATYBNKX-HMFYCAOWSA-N	InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)5-4-10-31-13-21(28-29-31)16-35-22(17)14-30(3)12-19-6-8-20(9-7-19)24(25,26)27/h6-9,13,17-18,22,33H,4-5,10-12,14-16H2,1-3H3/t17-,18-,22+/m1/s1		chebi:24995		lincs	LSM-24882;	;formula	C24H34F3N5O3
chebi:112001				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		483.561	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=NC=CN=C3)C)OC)C	InChI=1S/C25H33N5O5/c1-6-23(31)28-18-7-8-19-21(11-18)35-15-17(3)30(25(33)20-12-26-9-10-27-20)13-16(2)22(34-5)14-29(4)24(19)32/h7-12,16-17,22H,6,13-15H2,1-5H3,(H,28,31)/t16-,17+,22-/m0/s1	C25H33N5O5	LUHNOTAECPFVLC-JKSBSHDWSA-N		chebi:24995		lincs	LSM-23414;	;formula	C25H33N5O5
chebi:118842				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		InChI=1S/C29H26F5N3O5/c30-17-3-7-23(31)15(9-17)13-35-26(39)12-20-11-22-21-10-19(6-8-24(21)42-27(22)25(14-38)41-20)37-28(40)36-18-4-1-16(2-5-18)29(32,33)34/h1-10,20,22,25,27,38H,11-14H2,(H,35,39)(H2,36,37,40)/t20-,22-,25+,27+/m1/s1	ZUHKGHKDCFDVCR-RYFPDZNGSA-N	591.527	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=C(C=CC(=C5)F)F	C29H26F5N3O5				lincs	LSM-30291;	;formula	C29H26F5N3O5
chebi:4356				desferrioxamine B		N'-{5-[acetyl(hydroxy)amino]pentyl}-N-(5-{4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanamido}pentyl)-N-hydroxybutanediamide	DFO	C25H48N6O8	UBQYURCVBFRUQT-UHFFFAOYSA-N	deferoxamine	deferoxaminum	InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN	Deferrioxamine	deferoxamina	Desferrioxamine	560.68400	deferrioxamine B	Deferoxamin		chebi:50454		wikipedia	Deferoxamine;	;beilstein	2514118;	;lincs	LSM-6541;	;kegg	C06940	D03670;	;formula	C25H48N6O8;	;drugbank	DB00746;	;cas	70-51-9;	;patent	BE609053
chebi:27377		chebi:27209	chebi:9880		Unsym-bis(4'-chlorophenyl)ethylene		unsym-bis(4'-chlorophenyl)ethylene	249.136	DDNU	IEAUXBMXWDAYID-UHFFFAOYSA-N	Clc1ccc(cc1)C(=C)c1ccc(Cl)cc1	C14H10Cl2	unsym-Bis(4'-chlorophenyl)ethylene	InChI=1S/C14H10Cl2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-9H,1H2				cas	2642-81-1;	;um-bbd_compid	c0501;	;kegg	C06642;	;formula	C14H10Cl2
chebi:99193				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		NPOMWXYRXNIYSA-JLHGSKIFSA-N	C24H37N3O7S	511.633	InChI=1S/C24H37N3O7S/c1-16-13-27(23(28)18-8-10-33-11-9-18)17(2)15-34-21-7-6-19(25-35(5,30)31)12-20(21)24(29)26(3)14-22(16)32-4/h6-7,12,16-18,22,25H,8-11,13-15H2,1-5H3/t16-,17+,22+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCOCC3		chebi:24995		lincs	LSM-10572;	;formula	C24H37N3O7S
chebi:60773				porfimer sodium		porfimerum natricum	1785.91440	porfimer sodico	porfimere sodique	porfimer sodium	C96H96N12Na5O13R3	Photofrin				cas	87806-31-3;	;drugbank	DB00707;	;reaxys	8537222;	;formula	C96H96N12Na5O13R3
chebi:68935				(+-)-chartaceone C		InChI=1S/C41H40O8/c42-32-26-33(29-20-10-3-11-21-29)49-41-37(31(28-18-8-2-9-19-28)23-13-5-15-25-35(45)46)39(47)36(40(48)38(32)41)30(27-16-6-1-7-17-27)22-12-4-14-24-34(43)44/h1-3,6-13,16-23,30-31,33,47-48H,4-5,14-15,24-26H2,(H,43,44)(H,45,46)/b22-12+,23-13+	660.75150	rac-(5E,5'E)-7,7'-(5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-chromene-6,8-diyl)bis(7-phenylhept-5-enoic acid)	RGZSPQYXJSDKAN-FWSOMWAYSA-N	OC(=O)CCC\\C=C\\C(c1ccccc1)c1c(O)c(C(\\C=C\\CCCC(O)=O)c2ccccc2)c2OC(CC(=O)c2c1O)c1ccccc1	C41H40O8		chebi:38749	chebi:35692		pmid	22050318;	;formula	C41H40O8;	;reaxys	22123627
chebi:27821		chebi:427	chebi:18789		(S)-methylmalonaldehydic acid		(2S)-2-methyl-3-oxopropanoic acid	C[C@@H](C=O)C(O)=O	102.08860	(S)-Methylmalonate semialdehyde	C4H6O3	VOKUMXABRRXHAR-VKHMYHEASA-N	InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/t3-/m0/s1		chebi:26643	chebi:16256		beilstein	4364493;	;kegg	C06002;	;formula	C4H6O3
chebi:128562				N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO	C43H53N5O5	InChI=1S/C43H53N5O5/c1-30-26-48(31(2)29-49)43(52)25-35-24-36(45-41(50)16-8-5-9-17-42(51)46-38-15-11-10-14-37(38)44)22-23-39(35)53-40(30)28-47(3)27-32-18-20-34(21-19-32)33-12-6-4-7-13-33/h4,6-7,10-15,18-24,30-31,40,49H,5,8-9,16-17,25-29,44H2,1-3H3,(H,45,50)(H,46,51)/t30-,31+,40-/m1/s1	719.913	VYCOOHAMPRTWAW-UTLSLIQUSA-N				lincs	LSM-40116;	;formula	C43H53N5O5
chebi:33046				hexafluorochromate(4-)		F[Cr-4](F)(F)(F)(F)F	hexafluoridochromate(4-)	CrF6	UPIZYSSVCDORCS-UHFFFAOYSA-H	InChI=1S/Cr.6FH/h;6*1H/q+2;;;;;;/p-6	hexafluoridochromate(II)	165.98652	[CrF6](4-)				gmelin	82372;	;molbase	1007;	;formula	CrF6
chebi:76597				2-chloro-1,4-phenylenediamine sulfate		InChI=1S/C6H7ClN2.H2O4S/c7-5-3-4(8)1-2-6(5)9;1-5(2,3)4/h1-3H,8-9H2;(H2,1,2,3,4)	2-Chloro-p-phenylenediamine sulfate	C6H9ClN2O4S	2-Chloro-1,4-benzenediamine sulfate	2-Chloro p-phenylenediamine sulphate	2-chlorobenzene-1,4-diaminium sulfate	OS(O)(=O)=O.Nc1ccc(N)c(Cl)c1	GQFGHCRXPLROOF-UHFFFAOYSA-N	240.66500	2-chlorobenzene-1,4-diamine sulfate				cas	61702-44-1;	;reaxys	8441373;	;formula	C6H9ClN2O4S;	;pmid	12799678
chebi:66178		chebi:68711		sch 213766		459.57510	methyl (2R)-3-{(2R,4Z)-4-[{(1S,2R,4aR,6R,8S,8aR)-2-[(2E)-but-2-en-2-yl]-6,8-dimethyldecahydronaphthalen-1-yl}(hydroxy)methylidene]-3,5-dioxopyrrolidin-2-yl}-2-hydroxy-2-methylpropanoate	COC(=O)[C@](C)(O)C[C@H]1NC(=O)\\C(=C(/O)[C@@H]2[C@@H](C=C[C@@H]3C[C@H](C)C[C@H](C)[C@@H]23)C(\\C)=C\\C)C1=O	InChI=1S/C26H37NO6/c1-7-14(3)17-9-8-16-11-13(2)10-15(4)19(16)20(17)23(29)21-22(28)18(27-24(21)30)12-26(5,32)25(31)33-6/h7-9,13,15-20,29,32H,10-12H2,1-6H3,(H,27,30)/b14-7+,23-21-/t13-,15+,16-,17+,18-,19-,20-,26-/m1/s1	C26H37NO6	ITWQKCOXYYEWRZ-VOHDXAEZSA-N		chebi:74223	chebi:33823	chebi:33308	chebi:26878		pmid	17827664;	;formula	459.57510	C26H37NO6
chebi:77990				tetracenomycin D3(2-)		tetracenomycin D3	Cc1c(C([O-])=O)c(O)cc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c12	3,10,12-trihydroxy-1-methyl-8-oxido-6,11-dioxo-6,11-dihydrotetracene-2-carboxylate	C20H10O8	OXCNORDLEQIUCT-UHFFFAOYSA-L	378.28970	InChI=1S/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)/p-2		chebi:36059		pmid	3170342;	;formula	C20H10O8
chebi:106679				1-(4-chlorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C	XXTDQFHOFKGJNQ-VVBPWWLESA-N	474.981	C24H31ClN4O4	InChI=1S/C24H31ClN4O4/c1-15-12-26-16(2)14-33-21-10-9-19(11-20(21)23(30)29(3)13-22(15)32-4)28-24(31)27-18-7-5-17(25)6-8-18/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22+/m1/s1		chebi:24995		lincs	LSM-18037;	;formula	C24H31ClN4O4
chebi:52242				1,4-diphenylbenzene		c1ccc(cc1)-c1ccc(cc1)-c1ccccc1	PTP	p-Triphenyl	XJKSTNDFUHDPQJ-UHFFFAOYSA-N	InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H	230.30380	p-Terphenyl	1,1':4',1''-Terphenyl	1,4-diphenylbenzene	p-Diphenylbenzene	4-Phenylbiphenyl	Santowax P	C18H14				cas	92-94-4;	;beilstein	1908447;	;reaxys	1908447;	;formula	C18H14;	;pmid	17269654
chebi:50521				N-methylnicotinic acid		C7H8NO2	C[n+]1cccc(c1)C(O)=O	WWNNZCOKKKDOPX-UHFFFAOYSA-O	138.14390	3-carboxy-1-methylpyridinium	InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1				beilstein	3904771;	;hmdb	HMDB00875;	;reaxys	3904771;	;formula	C7H8NO2
chebi:66729				6-n-Pentyl-alpha-pyrone		2H-Pyran-2-one, 6-pentyl-	C10H14O2	InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3	6-Amyl-2-pyrone	C1(C=CC=C(O1)CCCCC)=O	MAUFTTLGOUBZNA-UHFFFAOYSA-N	5-Hydroxy-2,4-decadienoic acid delta-lactone	166.217		chebi:75885		chemidplus	0027593233;	;formula	C10H14O2;	;pmid	15802853
chebi:105959				2-[[2-methyl-5-nitro-3-(phenylmethyl)-4-imidazolyl]thio]-6-nitro-1H-benzimidazole		C18H14N6O4S	InChI=1S/C18H14N6O4S/c1-11-19-16(24(27)28)17(22(11)10-12-5-3-2-4-6-12)29-18-20-14-8-7-13(23(25)26)9-15(14)21-18/h2-9H,10H2,1H3,(H,20,21)	CC1=NC(=C(N1CC2=CC=CC=C2)SC3=NC4=C(N3)C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]	410.408	XKEXZAZXSQWNSI-UHFFFAOYSA-N		chebi:35683		lincs	LSM-17320;	;formula	C18H14N6O4S
chebi:133066				S-(5-acetamido-2-hydroxyphenyl)cysteine		InChI=1S/C11H14N2O4S/c1-6(14)13-7-2-3-9(15)10(4-7)18-5-8(12)11(16)17/h2-4,8,15H,5,12H2,1H3,(H,13,14)(H,16,17)	paracetamol cysteine conjugate	270.306	cysteine S-paracetamol conjugate	C=1(C=C(C=CC1O)NC(=O)C)SCC(C(O)=O)N	acetaminophen cysteine conjugate	3-(cystein-S-yl)acetaminophen	3-(cystein-S-yl)paracetamol	cysteine S-acetaminophen conjugate	C11H14N2O4S	LLHICPSCVFRWDT-UHFFFAOYSA-N	S-(5-acetamido-2-hydroxyphenyl)cysteine		chebi:16385	chebi:22160		pmid	1992763	2913271	2385841	2200409;	;formula	C11H14N2O4S
chebi:82471				Guinea Green B		C.I. Acid Green 3	SYLHZUASBDQZLR-UHFFFAOYSA-M	[Na+].[Na+].CCN(Cc1cccc(c1)S([O-])(=O)=O)c1ccc(cc1)C(c1ccccc1)=C1C=CC(C=C1)=[N+](CC)Cc1cccc(c1)S([O-])(=O)=O	InChI=1S/C37H36N2O6S2.2Na/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45;;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);;/q;2*+1/p-1	C37H35N2Na2O6S2	713.79300				cas	4680-78-8;	;kegg	C19428;	;formula	C37H35N2Na2O6S2
chebi:61314				XTP(4-)		XTP tetraanion	CAEFEWVYEZABLA-UUOKFMHZSA-J	xanthosine 5' triphosphate (4-)	520.13340	C10H11N4O15P3	O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O	XTP	InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/p-4/t3-,5-,6-,9-/m1/s1				metacyc	XTP;	;formula	C10H11N4O15P3
chebi:31626				Flurazepam monohydrochloride		C21H23ClFN3O.HCl	Flurazepam monohydrochloride				cas	36105-20-1;	;kegg	D01408;	;formula	C21H23ClFN3O.HCl
chebi:127312				3-cyclohexyl-1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	InChI=1S/C27H43N5O5/c1-17(2)28-26(35)29-21-11-12-23-22(13-21)25(34)32(19(4)16-33)14-18(3)24(37-23)15-31(5)27(36)30-20-9-7-6-8-10-20/h11-13,17-20,24,33H,6-10,14-16H2,1-5H3,(H,30,36)(H2,28,29,35)/t18-,19-,24-/m0/s1	ZJSYKXMVEOUFIY-JXQFQVJHSA-N	C27H43N5O5	517.662		chebi:35618		lincs	LSM-38871;	;formula	C27H43N5O5
chebi:82335				Indeno[1,2,3-cd]pyrene		InChI=1S/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H	c1ccc2c(c1)c1ccc3ccc4cccc5cc2c1c3c45	276.33070	C22H12	SXQBHARYMNFBPS-UHFFFAOYSA-N				cas	193-39-5;	;kegg	C19251;	;formula	C22H12
chebi:61758				beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp		GlcNAcb1-3Galb1-4Glcb	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)37-17-11(27)7(3-23)35-20(15(17)31)36-16-8(4-24)33-18(32)14(30)13(16)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11+,12-,13-,14-,15-,16-,17+,18-,19+,20+/m1/s1	C20H35NO16	N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose	beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc	(Gal)1 (Glc)1 (GlcNAc)1	CRTJRHPGCOAOQC-QLFGYAPHSA-N	545.48900	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O	GlcNAcbeta1-3Galbeta1-4Glcbeta				kegg	G01380;	;pmid	18678667	19443021	6192144	25568069;	;formula	C20H35NO16;	;reaxys	5786028
chebi:57949				6-phosphonato-5-dehydro-2-deoxy-D-gluconate(3-)		6-phosphonato-5-dehydro-2-deoxy-D-gluconate	C6H8O9P	2-deoxy-6-O-phosphonato-D-threo-hex-5-ulosonate	(3R,4S)-3,4-dihydroxy-5-oxo-6-(phosphonatooxy)hexanoate	OLUPOJQIFXQXIT-CVYQJGLWSA-K	O[C@H](CC([O-])=O)[C@H](O)C(=O)COP([O-])([O-])=O	InChI=1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/p-3/t3-,6+/m1/s1	6-phosphonato-5-dehydro-2-deoxy-D-gluconate trianion	255.09610	6-phospho-5-dehydro-2-deoxy-D-gluconate		chebi:35975	chebi:36059		formula	C6H8O9P
chebi:100734				N-[(2R,3R,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-2-fluorobenzamide		C15H21FN2O3	C1C[C@H]([C@@H](O[C@H]1CCN)CO)NC(=O)C2=CC=CC=C2F	DUQQDWAUZUWJHX-HONMWMINSA-N	InChI=1S/C15H21FN2O3/c16-12-4-2-1-3-11(12)15(20)18-13-6-5-10(7-8-17)21-14(13)9-19/h1-4,10,13-14,19H,5-9,17H2,(H,18,20)/t10-,13-,14+/m1/s1	296.338				lincs	LSM-12108;	;formula	C15H21FN2O3
chebi:106723				sphingomyelin d18:1/20:2		754.5988368	C43H83N2O6P	[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*	sphingomyelin C20:2		chebi:17636	chebi:72525		formula	C43H83N2O6P
chebi:63083				alpha-D-glucuronosylceramide		alpha-D-GlcA-Cer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(C)=O	(2S,3R,4E)-2-acetamido-3-hydroxyoctadec-4-en-1-yl alpha-D-glucopyranosiduronic acid	GSL-1	C25H44NO9R	517.65270				pmid	21167756;	;formula	C25H44NO9R
chebi:105495				5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[[1-naphthalenyl(oxo)methyl]amino]-3-thiophenecarboxamide		InChI=1S/C25H20N2O4S/c1-14-21(12-15-9-10-19-20(11-15)31-13-30-19)32-25(22(14)23(26)28)27-24(29)18-8-4-6-16-5-2-3-7-17(16)18/h2-11H,12-13H2,1H3,(H2,26,28)(H,27,29)	CJJWJXLYSJKGPX-UHFFFAOYSA-N	444.504	CC1=C(SC(=C1C(=O)N)NC(=O)C2=CC=CC3=CC=CC=C32)CC4=CC5=C(C=C4)OCO5	C25H20N2O4S		chebi:48739		lincs	LSM-16858;	;formula	C25H20N2O4S
chebi:122955				1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-fluorophenyl)urea		C1COCCN1C(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)F	FIOSTBRHNPGFJR-AYEZKCMBSA-N	485.506	InChI=1S/C25H28FN3O6/c26-15-1-3-16(4-2-15)27-25(32)28-17-5-6-21-19(11-17)20-12-18(34-22(14-30)24(20)35-21)13-23(31)29-7-9-33-10-8-29/h1-6,11,18,20,22,24,30H,7-10,12-14H2,(H2,27,28,32)/t18-,20+,22+,24-/m0/s1	C25H28FN3O6				lincs	LSM-34398;	;formula	C25H28FN3O6
chebi:88325				(R)-nefopam(1+)		InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3/p+1/t17-/m0/s1	(R)-nefopam cation	(1R)-5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-5-ium	254.347	RGPDEAGGEXEMMM-KRWDZBQOSA-O	C17H20NO	C1[NH+](CCO[C@H](C=2C1=CC=CC2)C=3C=CC=CC3)C				formula	C17H20NO
chebi:120220				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]-4-pyridinecarboxamide		COCC1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CC=NC=C3	InChI=1S/C18H25N5O4/c1-26-12-14-10-23(22-21-14)9-6-15-2-3-16(17(11-24)27-15)20-18(25)13-4-7-19-8-5-13/h4-5,7-8,10,15-17,24H,2-3,6,9,11-12H2,1H3,(H,20,25)/t15-,16-,17-/m0/s1	FBXATGIHHFZDOF-ULQDDVLXSA-N	C18H25N5O4	375.423				lincs	LSM-31663;	;formula	C18H25N5O4
chebi:34858				Mupirocin calcium hydrate		Mupirocin calcium hydrate	2C26H43O9.2H2O.Ca	Calcium mupirocin dihydrate				cas	115074-43-6;	;kegg	D02195;	;formula	2C26H43O9.2H2O.Ca
chebi:102952				LSM-14298		449.586	WKBGSUAXJVLQSN-IMWIBFENSA-N	C27H35N3O3	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO	InChI=1S/C27H35N3O3/c1-18-14-30(19(2)16-31)27(32)26-25(22-12-8-9-13-23(22)29(26)5)21-11-7-6-10-20(21)17-33-24(18)15-28(3)4/h6-13,18-19,24,31H,14-17H2,1-5H3/t18-,19+,24+/m1/s1		chebi:46867		lincs	LSM-14298;	;formula	C27H35N3O3
chebi:118153				1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]-3-(4-methoxyphenyl)urea		YPLZJHKSEUDEKT-DWLFOUALSA-N	COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCN3C=C(N=N3)C4=CC=CC=N4	452.507	InChI=1S/C23H28N6O4/c1-32-17-7-5-16(6-8-17)25-23(31)26-20-10-9-18(33-22(20)15-30)11-13-29-14-21(27-28-29)19-4-2-3-12-24-19/h2-8,12,14,18,20,22,30H,9-11,13,15H2,1H3,(H2,25,26,31)/t18-,20+,22-/m0/s1	C23H28N6O4				lincs	LSM-29602;	;formula	C23H28N6O4
chebi:69681				Dichamanetin		WBZSDBHJYZORRP-VWLOTQADSA-N	Oc1ccccc1Cc1c(O)c(Cc2ccccc2O)c2O[C@@H](CC(=O)c2c1O)c1ccccc1	InChI=1S/C29H24O6/c30-22-12-6-4-10-18(22)14-20-27(33)21(15-19-11-5-7-13-23(19)31)29-26(28(20)34)24(32)16-25(35-29)17-8-2-1-3-9-17/h1-13,25,30-31,33-34H,14-16H2/t25-/m0/s1	(2S)-5,7-dihydroxy-6,8-bis[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one	468.49730	C29H24O6				cas	58779-09-2;	;pmid	21973101;	;formula	C29H24O6
chebi:116304				N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide		XWBZNRYIHZLLEP-UHFFFAOYSA-N	458.532	C1CC1C2=NN=C(S2)NC(=O)C3CC4=CC=CC=C4CN3S(=O)(=O)C5=CC=CC=C5F	InChI=1S/C21H19FN4O3S2/c22-16-7-3-4-8-18(16)31(28,29)26-12-15-6-2-1-5-14(15)11-17(26)19(27)23-21-25-24-20(30-21)13-9-10-13/h1-8,13,17H,9-12H2,(H,23,25,27)	C21H19FN4O3S2		chebi:22475		lincs	LSM-27759;	;formula	C21H19FN4O3S2
chebi:131099				2-(dimethylamino)-1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(2-thiazolylmethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		YUHBREGIJPWXHQ-NRFANRHFSA-N	497.655	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)C(=O)CN(C)C)CC5=NC=CS5)CO	InChI=1S/C26H35N5O3S/c1-28(2)15-23(33)30-10-7-26(8-11-30)17-31(14-22-27-9-12-35-22)21(16-32)25-24(26)19-6-5-18(34-4)13-20(19)29(25)3/h5-6,9,12-13,21,32H,7-8,10-11,14-17H2,1-4H3/t21-/m0/s1	C26H35N5O3S				lincs	LSM-42647;	;formula	C26H35N5O3S
chebi:3453				Cassaidine		C[C@@H]1[C@@H]2[C@@H](O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@H]2CC\\C1=C/C(=O)OCCN(C)C	C24H41NO4	InChI=1S/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3/b16-13+/t15-,17-,18-,19-,20-,22-,24+/m0/s1	JKPVSFQJGXEMSU-CHEGSHICSA-N	Cassaidine	407.588				cas	26296-41-3;	;kegg	C08669;	;knapsack	C00001625;	;formula	C24H41NO4
chebi:6636				magnesium dichloride		Magnesium chloride anhydrous	Magnesiumchlorid	Cl2Mg	Magnesium chloride	[MgCl2]	InChI=1S/2ClH.Mg/h2*1H;/q;;+2/p-2	[Mg++].[Cl-].[Cl-]	MgCl2	TWRXJAOTZQYOKJ-UHFFFAOYSA-L	magnesium dichloride	95.21040				kegg	C07755;	;formula	Cl2Mg;	;gmelin	9305;	;cas	7786-30-3;	;reaxys	8128169;	;molbase	1868
chebi:106402				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		DDLXNYQUNGDADK-LOYIFYEOSA-N	C29H41N3O4	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC3=CC=CC=C3)C	InChI=1S/C29H41N3O4/c1-6-10-28(33)30-24-13-14-26-25(17-24)29(34)31(4)19-27(35-5)21(2)18-32(22(3)20-36-26)16-15-23-11-8-7-9-12-23/h7-9,11-14,17,21-22,27H,6,10,15-16,18-20H2,1-5H3,(H,30,33)/t21-,22-,27+/m1/s1	495.655		chebi:24995		lincs	LSM-17761;	;formula	C29H41N3O4
chebi:73033				pterocarpan		InChI=1S/C15H12O2/c1-4-8-14-10(5-1)12-9-16-13-7-3-2-6-11(13)15(12)17-14/h1-8,12,15H,9H2	C1Oc2ccccc2C2Oc3ccccc3C12	6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene	C15H12O2	chromanocumaran	LZEPVVDVBJUKSG-UHFFFAOYSA-N	224.25460		chebi:26377		reaxys	1315790;	;formula	C15H12O2
chebi:38429				monochloromuconic acid		chlorohexa-2,4-dienedioic acid	chloro-2,4-hexadienedioic acids	chloromuconic acids	C6H5ClO4		chebi:38408		formula	C6H5ClO4
chebi:77868				potassium sorbate		150.21690	CHHHXKFHOYLYRE-STWYSWDKSA-M	potassium trans,trans-sorbate	InChI=1S/C6H8O2.K/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1/b3-2+,5-4+;	Potassium (E,E)-sorbate	potassium (2E,4E)-hexa-2,4-dienoate	C6H7KO2	[K+].C\\C=C\\C=C\\C([O-])=O	potassium trans,trans-2,4-hexadienoate	Potassium (E,E)-2,4-hexadienoate				wikipedia	Potassium_sorbate;	;kegg	D02411;	;formula	C6H7KO2;	;cas	24634-61-5;	;pmid	22985004	23498172	23790859	24001567;	;reaxys	5357554
chebi:89659				PC(16:1(9Z)/22:4(7Z,10Z,13Z,16Z))		Phosphatidylcholine(38:5)	GPCho(16:1/22:4)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	1-Palmitoleoyl-2-adrenoyl-sn-glycero-3-phosphocholine	XJISBSFDFOVVHI-QIOBQPIHSA-N	Lecithin	Phosphatidylcholine(16:1/22:4)	808.121	C46H82NO8P	GPCho(38:5)	PC(38:5)	PC(16:1/22:4)	Phosphatidylcholine(16:1n7/22:4n6)	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16-17,19-21,23-24,27,29,44H,6-13,15,18,22,25-26,28,30-43H2,1-5H3/b16-14-,19-17-,21-20-,24-23-,29-27-/t44-/m1/s1	GPCho(16:1n7/22:4n6)	PC(16:1w7/22:4w6)	PC aa C38:5	Phosphatidylcholine(16:1w7/22:4w6)	(2-{[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(9Z)-hexadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(16:1n7/22:4n6)	GPCho(16:1w7/22:4w6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08021;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO8P;	;pmid	24023812
chebi:124681				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		InChI=1S/C30H35F3N6O5/c1-17-14-39(19(3)16-40)28(42)22-7-6-8-23(35-27(41)24-13-18(2)36-38(24)5)26(22)44-25(17)15-37(4)29(43)34-21-11-9-20(10-12-21)30(31,32)33/h6-13,17,19,25,40H,14-16H2,1-5H3,(H,34,43)(H,35,41)/t17-,19+,25-/m0/s1	UNTDJOMPCZLIBL-MVIPISOYSA-N	616.632	C30H35F3N6O5	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO				lincs	LSM-36123;	;formula	C30H35F3N6O5
chebi:43933				(2R,4R)-4-methylpiperidine-2-carboxylic acid		InChI=1S/C7H13NO2/c1-5-2-3-8-6(4-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6-/m1/s1	2-CARBOXY-4-METHYLPIPERIDINE	[H]OC(=O)[C@]1([H])N([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C1([H])[H]	C7H13NO2	UQHCHLWYGMSPJC-PHDIDXHHSA-N	143.18366	(2R,4R)-4-methylpiperidine-2-carboxylic acid		chebi:26148		pdbechem	MCP;	;formula	C7H13NO2
chebi:2609				Aloperine		C1CCN2C[C@@H]3C[C@H](C=C4CCCN[C@@H]34)[C@H]2C1	232.365	SKOLRLSBMUGVOY-NEXFUWMNSA-N	C15H24N2	InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/t12?,13?,14-,15-/m1/s1	Aloperine				cas	56293-29-9;	;kegg	C10748;	;knapsack	C00002205;	;formula	C15H24N2
chebi:70701				1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-3-heptanone		C20H24O4	1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one	COc1cc(CCC(=O)CCCCc2ccc(O)cc2)ccc1O	InChI=1S/C20H24O4/c1-24-20-14-16(9-13-19(20)23)8-12-17(21)5-3-2-4-15-6-10-18(22)11-7-15/h6-7,9-11,13-14,22-23H,2-5,8,12H2,1H3	QUMBVGAYXWDALH-UHFFFAOYSA-N	328.40220		chebi:25235	chebi:17087		reaxys	20090389;	;formula	C20H24O4
chebi:73070				3-hydroxyhexadecanoylcarnitine		3-[(3-hydroxyhexadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate	3-[(3-hydroxyhexadecanoyl)oxy]-4-(trimethylammonio)butanoate	XKAZIAFZAQAHHG-UHFFFAOYSA-N	CCCCCCCCCCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	C23H45NO5	InChI=1S/C23H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)17-23(28)29-21(18-22(26)27)19-24(2,3)4/h20-21,25H,5-19H2,1-4H3	415.60710	3-hydroxypalmitoylcarnitine		chebi:33308	chebi:17387		pmid	23315938;	;formula	C23H45NO5
chebi:95546				(2R,3R)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C27H34FN3O4	InChI=1S/C27H34FN3O4/c1-18-14-31(19(2)17-32)26(33)23-12-20(9-10-27(3,4)34)13-29-25(23)35-24(18)16-30(5)15-21-7-6-8-22(28)11-21/h6-8,11-13,18-19,24,32,34H,14-17H2,1-5H3/t18-,19-,24+/m1/s1	HVXCQDGXUZNQFT-IECBHUPTSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)(C)O)O[C@H]1CN(C)CC3=CC(=CC=C3)F)[C@H](C)CO	483.576				lincs	LSM-6925;	;formula	C27H34FN3O4
chebi:29007		chebi:446214	chebi:3513	chebi:23059		ceftriaxone		(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	ceftriaxona	VAAUVRVFOQPIGI-SPQHTLEESA-N	7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid	ceftriaxone	554.58000	InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1	C18H18N8O7S3	rocephin	[H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O	ceftriaxonum		chebi:36816	chebi:23066		wikipedia	Ceftriaxone;	;cas	73384-59-5;	;kegg	D07659	C06683;	;hmdb	HMDB15343;	;formula	C18H18N8O7S3;	;drugbank	DB01212;	;beilstein	6495519;	;patent	GB2022090	US4327210;	;pmid	18246742	15225244	16734965	11856984	12569987	18473104	12797390	1384868	21425867	16161754	18977704	12830336	11875753	16602117	16185184	12426628	12146884	11642230	19367098	11432680	19649758	19008722	17592517	11815759	19496200	11529382	11760218	12833570	15846537	19423473	18676229	17226043	15880392	16082406	16118675	18484523	11285492	11985490	17347554	15828439	19625514	12711894	15091234	17129840	11431418	18773080	16640341	17173674	17216959	15106316	12868545	11605716	15886468	15499067	11067716	18611641	17367972;	;metacyc	CPD-12294;	;reaxys	6495519
chebi:118292				2-[(2S,5S,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]-N-[2-(1-piperidinyl)ethyl]acetamide		InChI=1S/C21H33N3O5S/c25-16-20-19(23-30(27,28)18-7-3-1-4-8-18)10-9-17(29-20)15-21(26)22-11-14-24-12-5-2-6-13-24/h1,3-4,7-8,17,19-20,23,25H,2,5-6,9-16H2,(H,22,26)/t17-,19-,20+/m0/s1	439.571	C1CCN(CC1)CCNC(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3	WDGFJBRIXWVRNV-YSIASYRMSA-N	C21H33N3O5S				lincs	LSM-29741;	;formula	C21H33N3O5S
chebi:31841				Metrizamide		Metrizamide	C18H22I3N3O8				cas	31112-62-6;	;kegg	D01311;	;formula	C18H22I3N3O8
chebi:108758				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		484.611	InChI=1S/C22H36N4O6S/c1-14(2)23-22(29)24-18-7-8-19-17(9-18)10-21(28)26(16(4)13-27)11-15(3)20(32-19)12-25(5)33(6,30)31/h7-9,14-16,20,27H,10-13H2,1-6H3,(H2,23,24,29)/t15-,16-,20-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	IDOMJCFPTXQKSJ-JXXFODFXSA-N	C22H36N4O6S		chebi:35618		lincs	LSM-20157;	;formula	C22H36N4O6S
chebi:16236		chebi:42377	chebi:30880	chebi:14222	chebi:4879	chebi:30878	chebi:23978	chebi:44594		ethanol		C2H5OH	1-hydroxyethane	Aethylalkohol	spiritus vini	hydroxyethane	Aethanol	alcohol etilico	Ethyl alcohol	alcool ethylique	[CH2Me(OH)]	LFQSCWFLJHTTHZ-UHFFFAOYSA-N	Alkohol	InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3	EtOH	alcohol	ETHANOL	Dehydrated ethanol	Methylcarbinol	CCO	46.06844	[OEtH]	Ethanol	etanol	C2H6O	ethanol		chebi:50584	chebi:15734	chebi:23982		wikipedia	Ethanol;	;molbase	858	859;	;pdbechem	OHE	EOH;	;kegg	D06542	D00068	C00469;	;formula	C2H6O;	;um-bbd_compid	c0038;	;beilstein	1718733;	;metacyc	ETOH;	;knapsack	C00019560;	;reaxys	1718733;	;cas	64-17-5;	;hmdb	HMDB00108;	;gmelin	787;	;drugbank	DB00898;	;pmid	17687877	12824058	22261437	11333032	18925476	18456322	11303910	15465973	19359288	19280886	18411066	11728426	21600756	22286266	17190852	11198720	11200745	19458312	16133132	17663926	22336593	11590970	16737463	22331491	18347649	16390872	18408978	11810019	18513832	11046114	11750186	22306018	11262320	15749123	15902919	14674846	15239123	16891664	18095657	15019421	21881875	15464411	18249266	12888778	11090978	15285839	19851413	22222864	11754521	12946583	16352430	11981228	11505026	16084479	22019193	19384566	18320157	18922656	21967628	12829422	17043811	11826039	19901811	21762181	15900217	16934862
chebi:84565				1-octadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphocholine		GPCho(18:0/22:4)	838.18800	PC(18:0/22:4(7Z,10Z,13Z,16Z))	(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(octadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	1-Stearoyl-2-adrenoyl-sn-glycero-3-phosphocholine	C48H88NO8P	Phosphatidylcholine(18:0/22:4w6)	Phosphatidylcholine(18:0/22:4n6)	1-stearoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,46H,6-13,15,17-19,21,23,26-28,30,32-45H2,1-5H3/b16-14-,22-20-,25-24-,31-29-/t46-/m1/s1	GPCho(18:0/22:4n6)	PC(18:0/22:4w6)	AXZGUCXCTZMPTR-UVGACIQRSA-N	GPCho(18:0/22:4w6)	PC(18:0/22:4)	PC(18:0/22:4n6)	Phosphatidylcholine(18:0/22:4)		chebi:66862		hmdb	HMDB08054;	;formula	C48H88NO8P;	;lipid_maps_instance	LMGP01010813
chebi:64489				1-myristoyl-sn-glycero-3-phosphocholine		C22H46NO7P	1-C14:0-lysophosphatidylcholine betaine	InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1	LyPC(14:0)	PC(14:0/0:0)	1-myristoyl-sn-glycero-3-phosphocholine betaine	1-myristoyl-glycero-3-phosphocholine	467.578	C(C[N+](C)(C)C)OP(=O)([O-])OC[C@](COC(=O)CCCCCCCCCCCCC)([H])O	Lysophosphatidylcholine(14:0/0:0)	1-tetradecanoyl-sn-glycero-3-phosphocholine betaine	1-tetradecanoyl-sn-glycero-3-phosphocholine	VXUOFDJKYGDUJI-OAQYLSRUSA-N	LysoPC(14:0/0:0)	LyPC(14:0/0:0)	LPC(14:0/0:0)	LPC(14:0)	(2R)-2-hydroxy-3-(tetradecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate		chebi:58168	chebi:64483	chebi:87691		hmdb	HMDB10379;	;pmid	19347970;	;formula	C22H46NO7P;	;lipid_maps_instance	LMGP01050012
chebi:51214				diamminedichloroplatinum		diamminedichloroplatinum(II)	diammineplatinum dichloride	diamminedichloridoplatinum(II)	diamminedichloroplatinum	diammine(dichloro)platinum	diamminedichloridoplatinum	Cl2H6N2Pt				cas	14913-33-8;	;gmelin	101110;	;formula	Cl2H6N2Pt
chebi:94891				1-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		InChI=1S/C34H38N4O7S/c1-22-19-38(23(2)21-39)33(40)28-12-8-14-30(36-34(41)35-29-13-7-10-24-9-5-6-11-27(24)29)32(28)45-31(22)20-37(3)46(42,43)26-17-15-25(44-4)16-18-26/h5-18,22-23,31,39H,19-21H2,1-4H3,(H2,35,36,41)/t22-,23-,31+/m1/s1	C34H38N4O7S	646.756	FXIXTIXYCSOXIT-PKIAKLFDSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)OC)[C@H](C)CO				lincs	LSM-6110;	;formula	C34H38N4O7S
chebi:66752				phosphatoquinone B		InChI=1S/C21H24O4/c1-12(2)6-5-7-13(3)8-9-16-14(4)20(24)19-17(21(16)25)10-15(22)11-18(19)23/h6,8,10-11,22-23H,5,7,9H2,1-4H3/b13-8+	C21H24O4	2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-3-methylnaphthalene-1,4-dione	340.41290	HFMUGRCEDVYMSK-MDWZMJQESA-N	CC(C)=CCC\\C(C)=C\\CC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O		chebi:132157		reaxys	8166079;	;formula	C21H24O4;	;pmid	10344559
chebi:121897				3-(phenoxymethyl)-4-(thiophen-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione		316.404	RCHYOAJESHBWED-UHFFFAOYSA-N	C14H12N4OS2	C1=CC=C(C=C1)OCC2=NNC(=S)N2N=CC3=CC=CS3	InChI=1S/C14H12N4OS2/c20-14-17-16-13(10-19-11-5-2-1-3-6-11)18(14)15-9-12-7-4-8-21-12/h1-9H,10H2,(H,17,20)		chebi:35618		lincs	LSM-33340;	;formula	C14H12N4OS2
chebi:132153				hyaluronate		hyaluronate polyanion	0.0	hyaluronan	(C14H20NO11)n.H2O		chebi:63551		formula	(C14H20NO11)n.H2O
chebi:53428				poly(xylylviologen) macromolecule		(C20H22N2)n	PXV	polyxylylviologen	poly(xylylviologen)	poly(methylene-1,4-phenylenemethylene-4,4'-bipyridinium-1,1'-diyl)				formula	(C20H22N2)n
chebi:61118				3-methylcinnamic acid		(2E)-3-(3-Methylphenyl)-2-propenoic acid	InChI=1S/C10H10O2/c1-8-3-2-4-9(7-8)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+	m-Methylcinnamic acid	162.18520	Cc1cccc(\\C=C\\C(O)=O)c1	JZINNAKNHHQBOS-AATRIKPKSA-N	(2E)-3-(3-methylphenyl)prop-2-enoic acid	(2E)-3-(3-methylphenyl)acrylic acid	C10H10O2		chebi:23252		cas	3029-79-6;	;reaxys	2042552;	;formula	C10H10O2
chebi:49650		chebi:37320	chebi:49649		holmium(3+)		164.93032	Ho	[Ho+3]	HOLMIUM (III) ATOM	InChI=1S/Ho/q+3	holmium(3+) ion	holmium(3+)	SCKNFLZJSOHWIV-UHFFFAOYSA-N	Ho(3+)	holmium(III) cation				cas	22541-22-6;	;pdbechem	HO3;	;gmelin	15997;	;formula	164.93032	Ho
chebi:115866				N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		InChI=1S/C26H35N3O4/c1-18-15-28(3)19(2)17-33-23-12-11-21(27-25(30)13-20-9-7-6-8-10-20)14-22(23)26(31)29(4)16-24(18)32-5/h6-12,14,18-19,24H,13,15-17H2,1-5H3,(H,27,30)/t18-,19+,24-/m0/s1	NQRVDZOPZOORAV-GLDPYIMESA-N	C26H35N3O4	453.575	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-27323;	;formula	C26H35N3O4
chebi:27826		chebi:407	chebi:11051	chebi:18760	chebi:4475		(S)-4-hydroxymandelonitrile beta-D-glucoside		(alphaS)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile	OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	NVLTYOJHPBMILU-YOVYLDAJSA-N	dhurrin	(S)-4-Hydroxymandelonitrile beta-D-glucoside	311.28732	(2S)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile	(S)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile	InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1	C14H17NO7	Dhurrin		chebi:23436	chebi:18379	chebi:22798		cas	499-20-7;	;kegg	C05143;	;formula	C14H17NO7;	;beilstein	92611;	;pmid	16667820	16663720	237909	21707058	17706731	17126881	16666964	21541942	16660850	18003897	12114576;	;knapsack	C00001442;	;reaxys	92611
chebi:107968				2-[2-[[5-cyano-1-(3-methoxypropyl)-6-oxo-3-pyridinyl]-oxomethyl]-4-methoxyphenoxy]-N-(5-methyl-3-isoxazolyl)acetamide		WKBMJLABMRWBRG-UHFFFAOYSA-N	C24H24N4O7	CC1=CC(=NO1)NC(=O)COC2=C(C=C(C=C2)OC)C(=O)C3=CN(C(=O)C(=C3)C#N)CCCOC	480.471	InChI=1S/C24H24N4O7/c1-15-9-21(27-35-15)26-22(29)14-34-20-6-5-18(33-3)11-19(20)23(30)17-10-16(12-25)24(31)28(13-17)7-4-8-32-2/h5-6,9-11,13H,4,7-8,14H2,1-3H3,(H,26,27,29)		chebi:76224		lincs	LSM-19345;	;formula	C24H24N4O7
chebi:50198				2,4-dihydroxybenzaldehyde		2,4-Dihydroxybenzaldehyd	InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H	4-hydroxysalicylaldehyde	beta-resorcylic aldehyde	C7H6O3	4-formylresorcinol	138.12074	IUNJCFABHJZSKB-UHFFFAOYSA-N	beta-resorcinaldehyde	beta-resorcylaldehyde	beta-resorcaldehyde	2,4-dihydroxybenzaldehyde	[H]C(=O)c1ccc(O)cc1O		chebi:50196		beilstein	878548;	;cas	95-01-2;	;gmelin	218304;	;formula	C7H6O3
chebi:90480				alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-alpha-D-GalpNAc		N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-alpha-D-galactosamine	NBDOHTMEJKXFEU-LKSZDIOASA-N	Neu5Aca2-6Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-6(Neu5Aca2-6Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-3)GalNAca	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-galactopyranose	alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)]-alpha-D-GalNAc	[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)OC[C@H]6O[C@@H]([C@@H]([C@H]([C@H]6O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO[C@]%11(O[C@]([C@@H]([C@H](C%11)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)O)O)NC(C)=O)O)O)NC(C)=O)NC(=O)C)O)NC(C)=O)O)O)NC(C)=O)O	InChI=1S/C86H141N7O62/c1-21(102)87-41-28(109)8-85(83(131)132,154-70(41)48(113)30(111)10-94)136-19-39-50(115)59(124)61(126)79(145-39)147-66-35(15-99)143-77(45(57(66)122)91-25(5)106)152-72-52(117)32(12-96)139-81(63(72)128)149-65-34(14-98)141-75(43(55(65)120)89-23(3)104)135-18-38-54(119)69(47(74(130)138-38)93-27(7)108)151-76-44(90-24(4)105)56(121)68(37(17-101)142-76)150-82-64(129)73(53(118)33(13-97)140-82)153-78-46(92-26(6)107)58(123)67(36(16-100)144-78)148-80-62(127)60(125)51(116)40(146-80)20-137-86(84(133)134)9-29(110)42(88-22(2)103)71(155-86)49(114)31(112)11-95/h28-82,94-101,109-130H,8-20H2,1-7H3,(H,87,102)(H,88,103)(H,89,104)(H,90,105)(H,91,106)(H,92,107)(H,93,108)(H,131,132)(H,133,134)/t28-,29-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55+,56+,57+,58+,59-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72-,73-,74-,75+,76-,77-,78-,79-,80-,81-,82-,85+,86+/m0/s1	Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-6(Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3)GalNAcalpha	C86H141N7O62	2265.053	Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3(Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-6)GalNAcalpha				pmid	25568069;	;formula	C86H141N7O62
chebi:65482				benthophoenin		3,7-dibenzoyl-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,10-dihydrophenazine-1-carboxylic acid	570.67690	CC(C)=CCC\\C(C)=C\\CN1c2cc(ccc2Nc2c1cc(cc2C(O)=O)C(=O)c1ccccc1)C(=O)c1ccccc1	InChI=1S/C37H34N2O4/c1-24(2)11-10-12-25(3)19-20-39-32-22-28(35(40)26-13-6-4-7-14-26)17-18-31(32)38-34-30(37(42)43)21-29(23-33(34)39)36(41)27-15-8-5-9-16-27/h4-9,11,13-19,21-23,38H,10,12,20H2,1-3H3,(H,42,43)/b25-19+	C37H34N2O4	ZXEFSITWOFAFSF-NCELDCMTSA-N		chebi:76224	chebi:46640	chebi:35951		reaxys	22344588;	;formula	C37H34N2O4
chebi:99921				2-[(1R,3R,4aR,9aS)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		VIZOEWJOWGMLTK-UFUIAINPSA-N	InChI=1S/C28H36N4O5/c33-18-25-27-23(16-21(36-25)17-26(34)29-11-14-32-12-5-2-6-13-32)22-15-20(9-10-24(22)37-27)31-28(35)30-19-7-3-1-4-8-19/h1,3-4,7-10,15,21,23,25,27,33H,2,5-6,11-14,16-18H2,(H,29,34)(H2,30,31,35)/t21-,23-,25-,27+/m1/s1	508.610	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5	C28H36N4O5				lincs	LSM-11300;	;formula	C28H36N4O5
chebi:32162				sulfamethopyrazine		C11H12N4O3S	Sulfalene	280.304	InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)	Sulfamethopyrazine	COc1nccnc1NS(=O)(=O)c1ccc(N)cc1	KXRZBTAEDBELFD-UHFFFAOYSA-N		chebi:87228	chebi:35358		cas	152-47-6;	;kegg	D01216	C12616;	;formula	C11H12N4O3S
chebi:58156				N-adenylylanthranilate		5'-O-{[(2-carboxylatophenyl)amino]phosphinato}adenosine	N-adenylylanthranilate	N-adenylylanthranilate dianion	InChI=1S/C17H19N6O8P/c18-14-11-15(20-6-19-14)23(7-21-11)16-13(25)12(24)10(31-16)5-30-32(28,29)22-9-4-2-1-3-8(9)17(26)27/h1-4,6-7,10,12-13,16,24-25H,5H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/p-2/t10-,12-,13-,16-/m1/s1	C17H17N6O8P	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Nc2ccccc2C([O-])=O)[C@@H](O)[C@H]1O	VRPRDYILQKJWNN-XNIJJKJLSA-L	N-adenylylanthranilate(2-)	464.32600		chebi:36059		formula	C17H17N6O8P
chebi:73570				Leu-Phe-Asn		L-F-N	InChI=1S/C19H28N4O5/c1-11(2)8-13(20)17(25)22-14(9-12-6-4-3-5-7-12)18(26)23-15(19(27)28)10-16(21)24/h3-7,11,13-15H,8-10,20H2,1-2H3,(H2,21,24)(H,22,25)(H,23,26)(H,27,28)/t13-,14-,15-/m0/s1	L-leucyl-L-phenylalanyl-L-asparagine	LFN	C19H28N4O5	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(O)=O	392.44940	L-Leu-L-Phe-L-Asn	BIZNDKMFQHDOIE-KKUMJFAQSA-N		chebi:47923		formula	C19H28N4O5
chebi:18624				(E)-1,3-dichloropropene		trans-3-Chloroallyl chloride	UOORRWUZONOOLO-OWOJBTEDSA-N	D-D 92	110.97000	ClC\\C=C\\Cl	trans-1,3-Dichloro-1-propene	(1E)-1,3-Dichloro-1-propene	(E)-1,3-Dichloropropene	(1E)-1,3-dichloroprop-1-ene	trans-1,3-Dichloropropylene	C3H4Cl2	(E)-1,3-Dichloro-1-propene	InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+	trans-1,3-Dichloropropene				beilstein	8403040;	;kegg	C06609	C18627;	;hmdb	HMDB13592;	;formula	C3H4Cl2;	;um-bbd_compid	c0611;	;cas	542-75-6	10061-02-6;	;metacyc	CPD-9112;	;pmid	15473640	23899962	18576217;	;reaxys	8403040
chebi:113399				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid ethyl ester		411.497	InChI=1S/C19H33N5O5/c1-5-28-19(27)22(4)11-17-14(2)10-23(15(3)12-25)18(26)7-6-8-24-16(13-29-17)9-20-21-24/h9,14-15,17,25H,5-8,10-13H2,1-4H3/t14-,15+,17-/m0/s1	CCOC(=O)N(C)C[C@H]1[C@H](CN(C(=O)CCCN2C(=CN=N2)CO1)[C@H](C)CO)C	C19H33N5O5	LAJDOZVBLFDPKV-UXLLHSPISA-N		chebi:24995		lincs	LSM-24809;	;formula	C19H33N5O5
chebi:67961				Conoideocrellide C		789.87050	C41H51N5O11	InChI=1S/C41H51N5O11/c1-25(2)18-19-57-31-16-12-29(13-17-31)21-33(41(55)56-4)45-39(53)34(24-47)46-38(52)32(20-28-10-14-30(48)15-11-28)44-36(50)23-42-37(51)26(3)43-40(54)35(49)22-27-8-6-5-7-9-27/h5-18,26,32-35,47-49H,19-24H2,1-4H3,(H,42,51)(H,43,54)(H,44,50)(H,45,53)(H,46,52)/t26-,32+,33+,34+,35-/m0/s1	VJMAOWJFPIPCSB-VSGSCEHBSA-N	COC(=O)[C@@H](Cc1ccc(OCC=C(C)C)cc1)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](O)Cc1ccccc1		chebi:16670		pmid	21473608;	;formula	C41H51N5O11
chebi:131215				1-(4-chlorophenyl)-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C27H35ClN4O5/c1-6-25(33)32-14-17(2)24(36-5)15-31(4)26(34)22-12-11-21(13-23(22)37-16-18(32)3)30-27(35)29-20-9-7-19(28)8-10-20/h7-13,17-18,24H,6,14-16H2,1-5H3,(H2,29,30,35)/t17-,18-,24-/m1/s1	C27H35ClN4O5	531.045	CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)OC[C@H]1C)C)OC)C	FPIGUEAYUNMTQH-QZTZHPFYSA-N		chebi:24995		lincs	LSM-13075;	;formula	C27H35ClN4O5
chebi:110775				N-[(5R,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methoxybenzamide		WLFCSTFPAYFGAE-RPPIVITFSA-N	497.584	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	InChI=1S/C27H35N3O6/c1-17-14-30(19(3)31)18(2)16-36-24-13-21(28-26(32)20-7-10-22(34-5)11-8-20)9-12-23(24)27(33)29(4)15-25(17)35-6/h7-13,17-18,25H,14-16H2,1-6H3,(H,28,32)/t17-,18-,25-/m0/s1	C27H35N3O6		chebi:24995		lincs	LSM-22219;	;formula	C27H35N3O6
chebi:31049				100-2		KTRHQPOPFOJYBM-RKMMAMRYSA-N	100-2	InChI=1S/C31H36O12/c1-13-18(32)6-7-22(42-13)43-31-21(34)11-29(3,39)12-30(31,40)9-8-17-24(31)28(38)16-5-4-15(26(36)23(16)27(17)37)20-10-19(33)25(35)14(2)41-20/h4-5,8-9,13-14,18-20,22,25,32-33,35-36,39-40H,6-7,10-12H2,1-3H3/t13-,14+,18-,19+,20+,22-,25+,29-,30-,31-/m0/s1	600.612	C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C=CC1=C2C(=O)c2ccc([C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)c(O)c2C1=O	C31H36O12		chebi:22580		kegg	C12408;	;formula	C31H36O12
chebi:108973				N-(3-methoxyphenyl)-1-[4-(1-tetrazolyl)phenyl]sulfonyl-3-piperidinecarboxamide		COC1=CC=CC(=C1)NC(=O)C2CCCN(C2)S(=O)(=O)C3=CC=C(C=C3)N4C=NN=N4	MXXDERMISKKKKI-UHFFFAOYSA-N	442.493	InChI=1S/C20H22N6O4S/c1-30-18-6-2-5-16(12-18)22-20(27)15-4-3-11-25(13-15)31(28,29)19-9-7-17(8-10-19)26-14-21-23-24-26/h2,5-10,12,14-15H,3-4,11,13H2,1H3,(H,22,27)	C20H22N6O4S				lincs	LSM-20371;	;formula	C20H22N6O4S
chebi:98352				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-methyl-6-oxo-N-[(1R)-1-phenylethyl]-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		XRCXBUPUCMDVHO-PJVFYWIPSA-N	InChI=1S/C26H28N4O3/c1-16(17-6-4-3-5-7-17)28-25(32)24-21(15-31)20-14-30-22(23(20)29(24)2)9-8-19(26(30)33)18-10-12-27-13-11-18/h3-13,16,20-21,23-24,31H,14-15H2,1-2H3,(H,28,32)/t16-,20+,21+,23-,24+/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CC=NC=C5)[C@@H]3N2C)CO	C26H28N4O3	444.527				lincs	LSM-9731;	;formula	C26H28N4O3
chebi:61062				N(6)-carbamoylmethyllysine		N(epsilon)-carbamoylmethyllysine	InChI=1S/C8H17N3O3/c9-6(8(13)14)3-1-2-4-11-5-7(10)12/h6,11H,1-5,9H2,(H2,10,12)(H,13,14)	C8H17N3O3	N(6)-(2-amino-2-oxoethyl)lysine	NC(CCCCNCC(N)=O)C(O)=O	WSFRFBSAMZAMTL-UHFFFAOYSA-N	203.23890		chebi:83925		pmid	8672512;	;formula	C8H17N3O3
chebi:6795				metaraminol bitartrate		[H+].[H+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.C[C@H](N)[C@H](O)c1cccc(O)c1	C9H13NO2.C4H6O6	VENXSELNXQXCNT-IJYXXVHRSA-N	InChI=1S/C9H13NO2.C4H6O6/c1-6(10)9(12)7-3-2-4-8(11)5-7;5-1(3(7)8)2(6)4(9)10/h2-6,9,11-12H,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t6-,9-;1-,2-/m01/s1	3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol dihydrogen (2R,3R)-2,3-dihydroxybutanedioate	317.29190				cas	33402-03-8;	;drugbank	DB00610;	;kegg	D01019;	;formula	C9H13NO2.C4H6O6
chebi:128006				LSM-39562		C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20+,21+,22-/m1/s1	C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC	KKWAEGUSNQIREC-XHCHQYRPSA-N	473.563		chebi:24995		lincs	LSM-39562;	;formula	C25H35N3O6
chebi:58155				N-methyltyraminium		AXVZFRBSCNEKPQ-UHFFFAOYSA-O	C9H14NO	152.21360	N-methyltyraminium cation	N-methyltyraminium(1+)	2-(4-hydroxyphenyl)-N-methylethanaminium	C[NH2+]CCc1ccc(O)cc1	InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3/p+1				formula	C9H14NO
chebi:101204				2-[(2S,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide		RVSYYJUWHXUHRD-VDZJLULYSA-N	469.554	InChI=1S/C21H31N3O7S/c1-4-32(27,28)23-14-5-8-18-16(11-14)21(26)24(2)17-7-6-15(31-19(17)13-30-18)12-20(25)22-9-10-29-3/h5,8,11,15,17,19,23H,4,6-7,9-10,12-13H2,1-3H3,(H,22,25)/t15-,17-,19+/m0/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@H](O3)CC(=O)NCCOC)N(C2=O)C	C21H31N3O7S		chebi:35358		lincs	LSM-12573;	;formula	C21H31N3O7S
chebi:36214				4-hydroxylauric acid		4-Hydroxy-dodecansaeure	216.31716	4-hydroxy lauric acid	C12H24O3	4-hydroxydodecanoic acid	InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)	4-hydroxy-dodecanoic acid	CCCCCCCCC(O)CCC(O)=O	UZNDHCZORMBARB-UHFFFAOYSA-N	3-Oxy-undecan-carbonsaeure-(1)	gamma-Oxy-laurinsaeure		chebi:35970	chebi:59202	chebi:24654	chebi:59554		beilstein	1774629;	;reaxys	1774629;	;pmid	20708940;	;formula	C12H24O3;	;lipid_maps_instance	LMFA01050038
chebi:81686				Magnesium L-ascorbic acid-2-phosphate		ACFGRWJEQJVZTM-LEJBHHMKSA-L	278.39310	VC-PMG	C6H7MgO9P	[Mg++].OC[C@H](O)[C@H]1OC(=O)C(OP([O-])([O-])=O)=C1O	AP	InChI=1S/C6H9O9P.Mg/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;/h2,4,7-9H,1H2,(H2,11,12,13);/q;+2/p-2/t2-,4+;/m0./s1				cas	84309-23-9;	;kegg	C18340;	;formula	C6H7MgO9P
chebi:63992				15-oxolipoxin A4		15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid	KMQGFEBCBYXSPZ-OABWHSJTSA-N	15-keto-Lipoxin A4	350.44920	15-oxo-LXA4	InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,18-19,22-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t18-,19+/m1/s1	CCCCCC(=O)\\C=C\\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O	C20H30O5	15-keto-LXA4	(5S,6R,7E,9E,11Z,13E)-5,6-dihydroxy-15-oxoicosa-7,9,11,13-tetraenoic acid		chebi:26208	chebi:15904	chebi:6497	chebi:24654	chebi:59644		formula	C20H30O5;	;lipid_maps_instance	LMFA03040009
chebi:64415				violaceol I		Cc1cc(O)c(O)c(Oc2cc(C)cc(O)c2O)c1	C14H14O5	ethericin A	violaceol-I	aspermutarubrol	262.25800	violacerol-I	3,3'-oxybis(5-methylbenzene-1,2-diol)	YRZXKRQRZJMBFT-UHFFFAOYSA-N	InChI=1S/C14H14O5/c1-7-3-9(15)13(17)11(5-7)19-12-6-8(2)4-10(16)14(12)18/h3-6,15-18H,1-2H3		chebi:35618		cas	68027-81-6;	;beilstein	1995718;	;pmid	21658102	12843584	19245260	21072776;	;formula	C14H14O5
chebi:40146				benzyl \{(1S)-5-amino-1-[(S)-hydroxy(5-\{[4-(4-phenylbutanoyl)piperazin-1-yl]methyl\}-1,2,4-oxadiazol-3-yl)methyl]pentyl\}carbamate		578.70262	LRPAFCFDXNPFAF-WNJJXGMVSA-N	C31H42N6O5	BENZYL {(1S)-5-AMINO-1-[(S)-HYDROXY(5-{[4-(4-PHENYLBUTANOYL)PIPERAZIN-1-YL]METHYL}-1,2,4-OXADIAZOL-3-YL)METHYL]PENTYL}CARBAMATE	InChI=1S/C31H42N6O5/c32-17-8-7-15-26(33-31(40)41-23-25-12-5-2-6-13-25)29(39)30-34-27(42-35-30)22-36-18-20-37(21-19-36)28(38)16-9-14-24-10-3-1-4-11-24/h1-6,10-13,26,29,39H,7-9,14-23,32H2,(H,33,40)/t26-,29-/m0/s1	benzyl {(1S)-5-amino-1-[(S)-hydroxy(5-{[4-(4-phenylbutanoyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)methyl]pentyl}carbamate	[H]O[C@]([H])(c1noc(n1)C([H])([H])N1C([H])([H])C([H])([H])N(C(=O)C([H])([H])C([H])([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H])[C@@]([H])(N([H])C(=O)OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]		chebi:23003		pdbechem	5AM;	;formula	C31H42N6O5
chebi:41710		chebi:41644	chebi:41708	chebi:21270	chebi:41621		S-hydroxy-L-cysteine		137.15800	Cys(OH)	S-hydroxycysteine	L-cysteinesulfenic acid	L-2-amino-3-sulfeno-propionic acid	Cysteinesulfenic acid	InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1	C3H7NO3S	2-amino-3-hydroxysulfanylpropionic acid	S-hydroxy-L-cysteine	L-Cysteinsulfensaeure	N[C@@H](CSO)C(O)=O	FXIRVRPOOYSARH-REOHCLBHSA-N	Cys-sulfenic acid		chebi:83822		pdbechem	CSO;	;formula	C3H7NO3S;	;cas	5722-80-5;	;drugbank	DB01915;	;resid	AA0205;	;reaxys	1703433
chebi:35760				pentetate(4-)		389.31488	hydrogen diethylenetriaminepentaacetate	C14H19N3O10	OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O	InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-4	Hdtpa(4-)	2,2',2'',2'''-{[(carboxymethyl)imino]bis(ethane-2,1-diylnitrilo)}tetraacetate	QPCDCPDFJACHGM-UHFFFAOYSA-J	Hdtpa		chebi:35755		gmelin	625543;	;formula	C14H19N3O10
chebi:92082				1-tert-butyl-5-[(4-fluoro-2,6-dimethylphenyl)methyl]-4-pyrazolo[3,4-d]pyrimidinone		XIVMYUBMIRSGDM-UHFFFAOYSA-N	C18H21FN4O	InChI=1S/C18H21FN4O/c1-11-6-13(19)7-12(2)15(11)9-22-10-20-16-14(17(22)24)8-21-23(16)18(3,4)5/h6-8,10H,9H2,1-5H3	328.385	CC1=CC(=CC(=C1CN2C=NC3=C(C2=O)C=NN3C(C)(C)C)C)F				lincs	LSM-2079;	;formula	C18H21FN4O
chebi:129698				1-[(8S,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone		COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)CC5=CC=NC=C5	C29H33N3O3	471.592	InChI=1S/C29H33N3O3/c1-35-25-10-8-23(9-11-25)22-4-6-24(7-5-22)29-26-19-31(16-2-3-17-32(26)27(29)20-33)28(34)18-21-12-14-30-15-13-21/h4-15,26-27,29,33H,2-3,16-20H2,1H3/t26-,27+,29-/m1/s1	GNCMCFQFNIRUHR-IUAQSZDVSA-N				lincs	LSM-41249;	;formula	C29H33N3O3
chebi:82444				Dichloroacetonitrile		109.94200	STZZWJCGRKXEFF-UHFFFAOYSA-N	ClC(Cl)C#N	C2HCl2N	InChI=1S/C2HCl2N/c3-2(4)1-5/h2H		chebi:80291		cas	3018-12-0;	;kegg	C19395;	;formula	C2HCl2N
chebi:105581				1-[[(4-chloroanilino)-oxomethyl]amino]-N-[3-(4-morpholinyl)propyl]-1-cyclohexanecarboxamide		C21H31ClN4O3	C1CCC(CC1)(C(=O)NCCCN2CCOCC2)NC(=O)NC3=CC=C(C=C3)Cl	YBFYVJOHPDSLSS-UHFFFAOYSA-N	422.950	InChI=1S/C21H31ClN4O3/c22-17-5-7-18(8-6-17)24-20(28)25-21(9-2-1-3-10-21)19(27)23-11-4-12-26-13-15-29-16-14-26/h5-8H,1-4,9-16H2,(H,23,27)(H2,24,25,28)		chebi:51569		lincs	LSM-16944;	;formula	C21H31ClN4O3
chebi:98606				2-[(2R,5S,6S)-5-acetamido-6-(hydroxymethyl)oxan-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide		QHWKOKDSIMAAGX-IXDOHACOSA-N	InChI=1S/C18H26N2O5/c1-12(22)20-16-7-6-15(25-17(16)11-21)9-18(23)19-10-13-4-3-5-14(8-13)24-2/h3-5,8,15-17,21H,6-7,9-11H2,1-2H3,(H,19,23)(H,20,22)/t15-,16+,17-/m1/s1	350.410	C18H26N2O5	CC(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CC(=O)NCC2=CC(=CC=C2)OC				lincs	LSM-9985;	;formula	C18H26N2O5
chebi:117648				N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		VTJNXDUZLOWMHH-FPZRTEDSSA-N	531.728	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C	InChI=1S/C30H49N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23+,28-/m0/s1	C30H49N3O5		chebi:24995		lincs	LSM-29097;	;formula	C30H49N3O5
chebi:104499				N-[(4R,7S,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		459.622	YEIJZPFIQUPCSE-CEYNDMKZSA-N	C26H41N3O4	InChI=1S/C26H41N3O4/c1-18-14-29(15-21-9-7-6-8-10-21)19(2)17-33-24-12-11-22(27-20(3)30)13-23(24)26(31)28(4)16-25(18)32-5/h11-13,18-19,21,25H,6-10,14-17H2,1-5H3,(H,27,30)/t18-,19+,25-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3		chebi:24995		lincs	LSM-15863;	;formula	C26H41N3O4
chebi:127724				1-[(2R,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C31H34F4N4O6S/c1-19-16-39(20(2)18-40)29(41)15-21-14-25(37-30(42)36-24-8-4-22(5-9-24)31(33,34)35)10-13-27(21)45-28(19)17-38(3)46(43,44)26-11-6-23(32)7-12-26/h4-14,19-20,28,40H,15-18H2,1-3H3,(H2,36,37,42)/t19-,20-,28+/m1/s1	666.686	C31H34F4N4O6S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	VBIHEYQLZSGFAG-HIRWGAFWSA-N		chebi:35358		lincs	LSM-39281;	;formula	C31H34F4N4O6S
chebi:70997				O-nonanoylcarnitine		3-(nonanoyloxy)-4-(trimethylazaniumyl)butanoate	InChI=1S/C16H31NO4/c1-5-6-7-8-9-10-11-16(20)21-14(12-15(18)19)13-17(2,3)4/h14H,5-13H2,1-4H3	CCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	301.42160	MPSPNFAQQQMFLK-UHFFFAOYSA-N	3-(nonanoyloxy)-4-(trimethylammonio)butanoate	C16H31NO4		chebi:86493		hmdb	HMDB13288;	;pmid	22770225;	;formula	C16H31NO4
chebi:131735				4-[(2-hydroxyethoxy)carbonyl]benzoic acid		4-[(2-hydroxyethoxy)carbonyl]benzoic acid	InChI=1S/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)	BCBHDSLDGBIFIX-UHFFFAOYSA-N	210.184	terephthalic acid mono(2-hydroxyethyl ester)	C10H10O5	C=1C=C(C=CC1C(=O)OCCO)C(=O)O	p-[(2-hydroxyethoxy)carbonyl]benzoic acid		chebi:36244		reaxys	2054579;	;formula	C10H10O5
chebi:130875				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)CC5=CC=C(C=C5)C(F)(F)F)[C@@H](C)CO	InChI=1S/C36H41F3N4O4/c1-23-18-43(24(2)22-44)35(46)17-26-15-29(40-34(45)16-27-20-42(4)31-8-6-5-7-30(27)31)13-14-32(26)47-33(23)21-41(3)19-25-9-11-28(12-10-25)36(37,38)39/h5-15,20,23-24,33,44H,16-19,21-22H2,1-4H3,(H,40,45)/t23-,24+,33-/m1/s1	650.732	C36H41F3N4O4	IGUFQSLVAOYZBL-KECSPFHLSA-N				lincs	LSM-42424;	;formula	C36H41F3N4O4
chebi:16643		chebi:13141	chebi:21360	chebi:6271	chebi:43990		L-methionine		METHIONINE	CSCC[C@H](N)C(O)=O	(S)-methionine	L-Methionine	(2S)-2-amino-4-(methylsulfanyl)butanoic acid	M	Methionine	FFEARJCKVFRZRR-BYPYZUCNSA-N	(S)-2-amino-4-(methylthio)butanoic acid	149.21238	C5H11NO2S	L-methionine	L-(-)-methionine	(S)-2-amino-4-(methylthio)butyric acid	Met	L-Methionin	L-alpha-amino-gamma-methylmercaptobutyric acid	InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1		chebi:22658	chebi:83813	chebi:15705	chebi:16811		pdbechem	MET_LFOH;	;kegg	C00073	D00019;	;formula	C5H11NO2S;	;cas	63-68-3;	;metacyc	MET;	;knapsack	C00001379;	;reaxys	1722294;	;hmdb	HMDB00696;	;ecmdb	ECMDB00696;	;gmelin	26935;	;drugbank	DB00134;	;ymdb	YMDB00318;	;pmid	21683740	21946918	22517898	16575097	22200379	22448874	22370952	24939187	24126240	5764336
chebi:28195		chebi:40622	chebi:11904	chebi:1710	chebi:20236		3alpha-hydroxy-5beta-androstan-17-one		5-isoandrosterone	3alpha-Hydroxyetiocholan-17-one	290.44030	5beta-androsterone	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1	3alpha-etiocholanolone	3alpha-Hydroxy-5beta-androstan-17-one	3alpha-hydroxy-5beta-androstan-17-one	5beta-androstan-3alpha-ol-17-one	C19H30O2	QGXBDMJGAMFCBF-BNSUEQOYSA-N	Etiocholanolone	Etiocholan-3alpha-ol-17-one	(3alpha,5beta)-3-hydroxyandrostan-17-one	AETIOCHOLANOLONE	[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2		chebi:36835	chebi:19168		wikipedia	Etiocholanolone;	;beilstein	2217625;	;pdbechem	AE2;	;kegg	C04373;	;hmdb	HMDB00490;	;formula	C19H30O2;	;lipid_maps_instance	LMST02020059;	;cas	53-42-9;	;drugbank	DB02854;	;pmid	663966	1146492	301822;	;reaxys	2217625
chebi:46711				positronium hydride		PsH	1.00794	HPs	e(+)H(-)	*[H]	H				formula	H
chebi:78455				alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1)(4-)		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@@H](CO)O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(4-)	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	C89H143N6O55R		chebi:88059	chebi:79346	chebi:90862		formula	C89H143N6O55R
chebi:132552				lysophosphatidylcholine O-5:0		LysoPC(O-5:0)	Lysophosphatidylcholine(O-5:0)	C13H30NO6P	[C@@H](CO*)(COP(OCC[N+](C)(C)C)(=O)[O-])O*	255.206	LPC O-5:0	PC O-5:0_0:0		chebi:64590	chebi:60479		formula	C13H30NO6P
chebi:75067		chebi:75259		1-acyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-acyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-3-sn-phosphatidylethanolamine zwitterion	1-acyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphoethanolamine	1-acyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphoethanolamine zwitterion	528.59530	1-acyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphoethanolamine zwitterion	1-acyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-3-sn-phosphatidylethanolamine zwitterion	C26H43NO8PR	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[NH3+]		chebi:64612		formula	C26H43NO8PR
chebi:6785				mesuaxanthone A		1,5-dihydroxy-3-methoxy-9H-xanthen-9-one	COc1cc(O)c2c(c1)oc1c(O)cccc1c2=O	InChI=1S/C14H10O5/c1-18-7-5-10(16)12-11(6-7)19-14-8(13(12)17)3-2-4-9(14)15/h2-6,15-16H,1H3	IQIGECASJMDDMD-UHFFFAOYSA-N	1,5-Dihydroxy-3-methoxyxanthone	C14H10O5	258.22620		chebi:35618	chebi:51149		cas	3561-81-7;	;kegg	C10081;	;knapsack	C00002964;	;reaxys	1291005;	;formula	C14H10O5
chebi:113344				(8S,9R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		473.566	C24H35N5O5	GOEWTOAFXZXQCM-IXFSTUDKSA-N	InChI=1S/C24H35N5O5/c1-17-11-28(18(2)14-30)24(31)5-4-8-29-20(10-25-26-29)15-32-23(17)13-27(3)12-19-6-7-21-22(9-19)34-16-33-21/h6-7,9-10,17-18,23,30H,4-5,8,11-16H2,1-3H3/t17-,18+,23-/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO		chebi:24995		lincs	LSM-24755;	;formula	C24H35N5O5
chebi:101518				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=C5F	UQAGOAYYXRCKNS-YFRXONQNSA-N	556.605	C28H29FN2O7S	InChI=1S/C28H29FN2O7S/c1-36-19-6-4-7-21(12-19)39(34,35)31-18-9-10-25-22(11-18)23-13-20(37-26(16-32)28(23)38-25)14-27(33)30-15-17-5-2-3-8-24(17)29/h2-12,20,23,26,28,31-32H,13-16H2,1H3,(H,30,33)/t20-,23-,26-,28+/m0/s1		chebi:35358		lincs	LSM-12881;	;formula	C28H29FN2O7S
chebi:100718				2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		MNYFKSZVIZZWBR-OKYOBFRVSA-N	360.448	C20H28N2O4	InChI=1S/C20H28N2O4/c23-16-10-21-18-6-5-17(26-19(18)13-25-12-16)9-20(24)22-8-7-14-3-1-2-4-15(14)11-22/h1-4,16-19,21,23H,5-13H2/t16-,17-,18+,19-/m0/s1	C1C[C@@H]2[C@H](COC[C@H](CN2)O)O[C@@H]1CC(=O)N3CCC4=CC=CC=C4C3				lincs	LSM-12092;	;formula	C20H28N2O4
chebi:107355				7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methyl-1-piperidinyl)methyl]-1-benzopyran-4-one		CC1CCN(CC1)CC2=C(C=CC3=C2OC=C(C3=O)C4=CC=CC=C4OC)O	InChI=1S/C23H25NO4/c1-15-9-11-24(12-10-15)13-18-20(25)8-7-17-22(26)19(14-28-23(17)18)16-5-3-4-6-21(16)27-2/h3-8,14-15,25H,9-13H2,1-2H3	C23H25NO4	DIPBHKKCKVWICC-UHFFFAOYSA-N	379.450		chebi:38757		lincs	LSM-18709;	;formula	C23H25NO4
chebi:127964				LSM-39520		CN1CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	PPQNLGLVWDESKN-OSNGURLVSA-N	InChI=1S/C29H35N3O5/c1-31-15-14-23-12-13-25(35-3)26(37-23)19-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23-,25+,26+/m1/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-39520;	;formula	C29H35N3O5
chebi:84008				2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2-dihydro-1,2,4-triazole-3-thione		InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)	2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2-dihydro-3H-1,2,4-triazole-3-thione	MNHVNIJQQRJYDH-UHFFFAOYSA-N	OC(Cc1ccccc1Cl)(Cn1nc[nH]c1=S)C1(Cl)CC1	344.25900	C14H15Cl2N3OS		chebi:26878		formula	C14H15Cl2N3OS
chebi:77561				trioleoyl 2-monolysocardiolipin		trioleyl lysocardiolipin	1193.54890	(9Z,21R,33R,44Z)-24,27,30,33-tetrahydroxy-24,30-dioxido-18,36-dioxo-19,23,25,29,31,35-hexaoxa-24lambda(5),30lambda(5)-diphosphatripentaconta-9,44-dien-21-yl (9Z)-octadec-9-enoate	NGKFXJNJRVPYMN-IYJDKBLTSA-N	1'-[1,2-di(9Z)-octadecenoyl-sn-glycero-3-phospho]-3'-[1-(9Z)-octadecenoyl-sn-glycero-3-phospho]glycerol	InChI=1S/C63H118O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,58-60,64-65H,4-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/b28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	C63H118O16P2		chebi:60430		formula	C63H118O16P2
chebi:51364				zuclopenthixol		zuclopenthixol	zuclopentixol	2-{4-[(3Z)-3-(2-chloro-10H-dibenzo[b,e]thiopyran-10-ylidene)propyl]piperazin-1-yl}ethanol	WFPIAZLQTJBIFN-DVZOWYKESA-N	400.96548	InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-	OCCN1CCN(CC\\C=C2\\c3ccccc3Sc3ccc(Cl)cc23)CC1	(Z)-4-(3-(2-Chlorothioxanthen-9-ylidene)propyl)-1-piperazineethanol	zuclopenthixolum	C22H25ClN2OS		chebi:59115		beilstein	8447014;	;drugbank	DB01624;	;kegg	D03556;	;formula	C22H25ClN2OS;	;cas	53772-83-1
chebi:37066				4-\{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino\}benzoic acid		312.28372	4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoic acid	InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)	JOAQINSXLLMRCV-UHFFFAOYSA-N	C14H12N6O3	Nc1nc(=O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH]1		chebi:38794		beilstein	9723949;	;formula	C14H12N6O3
chebi:82781				gum arabic-coated Ag NP		gum arabic-coated silver nanoparticle	gum arabic-coated Ag nanoparticle	gum arabic-coated Ag nanoparticles	gum arabic-coated Ag NPs	gum arabic-coated silver nanoparticles		chebi:82776		pmid	22148238
chebi:65083				4-deoxypyridoxine		4-deoxypyridoxol	5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol	C8H11NO2	InChI=1S/C8H11NO2/c1-5-7(4-10)3-9-6(2)8(5)11/h3,10-11H,4H2,1-2H3	Cc1ncc(CO)c(C)c1O	153.17840	4-Deoxypyridoxal	KKOWAYISKWGDBG-UHFFFAOYSA-N				wikipedia	4-Deoxypyridoxine;	;formula	C8H11NO2;	;cas	61-67-6;	;pmid	17439666;	;reaxys	128029;	;metacyc	CPD0-1605
chebi:93987				5-bromo-N-[[(3-methyl-2-pyridinyl)amino]-sulfanylidenemethyl]-3-pyridinecarboxamide		InChI=1S/C13H11BrN4OS/c1-8-3-2-4-16-11(8)17-13(20)18-12(19)9-5-10(14)7-15-6-9/h2-7H,1H3,(H2,16,17,18,19,20)	C13H11BrN4OS	CC1=C(N=CC=C1)NC(=S)NC(=O)C2=CC(=CN=C2)Br	ZRPIMPQECBWNSW-UHFFFAOYSA-N	351.223		chebi:25529		lincs	LSM-4572;	;formula	C13H11BrN4OS
chebi:18360		chebi:11318	chebi:749	chebi:19146		13-(2-methylcrotonoyloxy)lupanine		346.46380	InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3/b13-3+/t14-,15-,16+,17-,18-/m1/s1	(+)-13alpha-Tigloyloxylupanine	13-(2-Methylcrotonoyl)oxylupinine	13-(2-Methylcrotonoyl)oxylupanine	2-oxospartein-13beta-yl 2-methylcrotonate	C20H30N2O3	[H][C@@]1(CCN2C[C@H]3C[C@H](CN4C(=O)CCC[C@]34[H])[C@@]2([H])C1)OC(=O)C(\\C)=C\\C	(2S,7R,7aR,14R,14aR)-11-oxododecahydro-2H,11H-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocin-2-yl (2E)-2-methylbut-2-enoate	UPVPJQNTGLTBPC-SJCLNHAISA-N				kegg	C04170;	;formula	C20H30N2O3
chebi:63779				alpha-D-Gal-(1->2)-alpha-D-Glc-(1->3')-1,2-diacylglycerol		alpha-D-Gal-(1->2)-alpha-D-Glc-(1->3')-DG	470.37930	3-{[2-O-(alpha-D-galactopyranosyl)-alpha-D-glucopyranosyl]oxy}propane-1,2-diyl dialkanoate	Galalpha1-2Glcalpha1-3'DG	3-{[alpha-D-galactopyranosyl-(1->2)-alpha-D-glucopyranosyl]oxy}propane-1,2-diyl dialkanoate	3-[alpha-D-galactosyl-(1->2)-alpha-D-glucosyl]-1,2-diacylglycerol	alpha-D-galactosyl-(1->2)-alpha-D-glucosyl-(1->3')-1,2-diacylglycerol	1,2-diacyl-3-[alpha-D-galactosyl-(1->2)-alpha-D-glucosyl]-glycerol	C17H26O15R2				pmid	21784785;	;formula	C17H26O15R2
chebi:73953				novobiocic acid(1-)		394.39730	7-hydroxy-3-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]amino}-8-methyl-2-oxo-2H-chromen-4-olate	InChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)/p-1	novobiocic acid anion	C22H20NO6	CC(C)=CCc1cc(ccc1O)C(=O)Nc1c([O-])c2ccc(O)c(C)c2oc1=O	NMCFFEJWADWZTI-UHFFFAOYSA-M	novobiocic acid				pmid	16274243;	;formula	C22H20NO6
chebi:82920				beta-D-galactosyl-(1<->1')-N-acylsphinganine		C25H48NO8R	beta-D-galactosyl-(1<->1')-N-acyldihydrosphingosine	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC([*])=O		chebi:82918		pmid	20671299;	;formula	C25H48NO8R
chebi:53424				polysorbate 20		Polyoxyethylene (20) sorbitan monolaurate	polysorbatum	polisorbato	Polysorbate	C58H114O26	1226.75977	polysorbate	Polysorbate 20	Tween 20	Polyoxyethylene sorbitan monolaurate		chebi:53422	chebi:87659		wikipedia	Polysorbate_20;	;beilstein	8973037;	;kegg	D05565	C11624;	;formula	C58H114O26;	;cas	9005-64-5;	;reaxys	8973037	8187252
chebi:70589				Scytonemide A		C36H56N8O9	InChI=1S/C36H56N8O9/c1-7-21(6)31-36(53)42-27(18-45)34(51)43-30(20(4)5)35(52)40-23(14-19(2)3)16-38-26(15-22-8-10-24(46)11-9-22)32(49)39-17-29(48)41-25(33(50)44-31)12-13-28(37)47/h8-11,16,19-21,23,25-27,30-31,45-46H,7,12-15,17-18H2,1-6H3,(H2,37,47)(H,39,49)(H,40,52)(H,41,48)(H,42,53)(H,43,51)(H,44,50)/b38-16-/t21-,23-,25+,26-,27-,30-,31-/m0/s1	744.87800	HJKXQQVDTIEFDD-FAVUQDIBSA-N	[H][C@]1(NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)\\N=C/[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC1=O)C(C)C)[C@@H](C)CC		chebi:23449		chemspider	27022797;	;pmid	21058727;	;formula	C36H56N8O9
chebi:28546		chebi:20362	chebi:142402	chebi:1827		4-fluoroaniline		InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2	4-Fluoroaniline	p-aminofluorobenzene	4-fluorobenzenamine	4-Fluoro-phenylamine	4-fluoroaniline	KRZCOLNOCZKSDF-UHFFFAOYSA-N	p-fluoroaniline	1-amino-4-fluorobenzene	Nc1ccc(F)cc1	C6H6FN	111.11690		chebi:50471		beilstein	742030;	;kegg	C11014;	;formula	C6H6FN	111.11690;	;cas	371-40-4;	;reaxys	742030;	;pmid	23604516	10199596	6490181
chebi:59593				5-aminoisatin		5-amino-1H-indole-2,3-dione	C8H6N2O2	5-aminoindoline-2,3-dione	InChI=1S/C8H6N2O2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,9H2,(H,10,11,12)	NJTNUMGNMGRBNP-UHFFFAOYSA-N	162.14540	Nc1ccc2NC(=O)C(=O)c2c1		chebi:24793		beilstein	131239;	;pmid	19834914;	;formula	C8H6N2O2
chebi:125543				LSM-37059		InChI=1S/C26H20N4O6/c31-24-11-9-21(13-18(24)15-36-35)29-27-19-5-1-16(2-6-19)17-3-7-20(8-4-17)28-30-22-10-12-25(32)23(14-22)26(33)34/h1-14,27-28,35H,15H2,(H,33,34)	NLQBCMNKDJVYHH-UHFFFAOYSA-N	C26H20N4O6	C1=CC(=CC=C1C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O)NN=C4C=CC(=O)C(=C4)COO	484.461				lincs	LSM-37059;	;formula	C26H20N4O6
chebi:65780				7,4'-dihydroxy-3'-methoxyisoflavone		COc1cc(ccc1O)-c1coc2cc(O)ccc2c1=O	C16H12O5	MUYAUELJBWQNDH-UHFFFAOYSA-N	284.26350	3'-methoxydaidzein	InChI=1S/C16H12O5/c1-20-15-6-9(2-5-13(15)18)12-8-21-14-7-10(17)3-4-11(14)16(12)19/h2-8,17-18H,1H3	7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one		chebi:38756	chebi:55465		cas	21913-98-4;	;chemspider	4477721;	;reaxys	1257927;	;formula	C16H12O5;	;pmid	14640516
chebi:49695				krypton(0)		DNNSSWSSYDEUBZ-UHFFFAOYSA-N	[Kr]	InChI=1S/Kr	Kr	83.80000	KRYPTON	krypton(0)		chebi:49987		pdbechem	KR;	;molbase	925;	;formula	Kr
chebi:85296				N-capryloyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-)		C47H87NO9P	CWPRYKPQPOWVHW-CKEWFYKPSA-M	InChI=1S/C47H88NO9P/c1-4-7-10-13-15-17-19-21-22-24-26-28-30-33-36-39-47(51)57-44(43-56-58(52,53)55-41-40-48-45(49)37-34-31-12-9-6-3)42-54-46(50)38-35-32-29-27-25-23-20-18-16-14-11-8-5-2/h15,17,21-22,44H,4-14,16,18-20,23-43H2,1-3H3,(H,48,49)(H,52,53)/p-1/b17-15-,22-21-/t44-/m1/s1	841.16930	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)CCCCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	(2R)-3-(hexadecanoyloxy)-2-{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}propyl 2-(octanoylamino)ethyl phosphate	1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(N-octanoyl)-ethanolamine	N-octanoyl-1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine(1-)		chebi:62537		pmid	16527816;	;formula	C47H87NO9P
chebi:112608				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(propyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C19H35N5O3/c1-5-8-22(4)12-18-15(2)10-24(16(3)13-25)19(26)7-6-9-23-11-17(14-27-18)20-21-23/h11,15-16,18,25H,5-10,12-14H2,1-4H3/t15-,16+,18-/m1/s1	UYQIVECMKYOLNY-SOLBZPMBSA-N	381.514	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)CCCN2C=C(CO1)N=N2)[C@@H](C)CO)C	C19H35N5O3		chebi:24995		lincs	LSM-24018;	;formula	C19H35N5O3
chebi:80189				(2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-alpha-L-fucoside)		CO[C@@H]1[C@H](C)O[C@@H](O[C@@H](\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C2=C(C)CCCC2(C)C)C(C)(C)O)[C@@H](OC)[C@@H]1O	InChI=1S/C48H70O6/c1-34(20-14-15-21-35(2)23-17-26-37(4)29-31-41-39(6)28-19-33-47(41,8)9)22-16-24-36(3)25-18-27-38(5)30-32-42(48(10,11)50)54-46-45(52-13)43(49)44(51-12)40(7)53-46/h14-18,20-27,29-32,40,42-46,49-50H,19,28,33H2,1-13H3/b15-14+,22-16+,23-17+,25-18+,31-29+,32-30+,34-20+,35-21+,36-24+,37-26+,38-27+/t40-,42-,43+,44+,45-,46-/m0/s1	BLYISYDKTSMYSK-GKZFAFHHSA-N	743.06580	C48H70O6				kegg	C15935;	;formula	C48H70O6
chebi:94324				[6-[[(6S,7R)-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-6-[5-hydroxy-4-[5-hydroxy-4-(4-hydroxy-4,5,6-trimethyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-2-methyloxan-3-yl] acetate		1139.238	LNGHEQSPMNWBCU-RUGPHKIXSA-N	CC1C(OC(CC1(C)O)OC2CC(OC(C2O)C)OC3CC(OC(C3O)C)O[C@H]4[C@H](CC5=C(C4=O)C(=C6C(=C5)C=C(C(=C6O)C)OC7CC(C(C(O7)C)OC(=O)C)OC8CC(C(C(O8)C)OC)O)O)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)C	C56H82O24	InChI=1S/C56H82O24/c1-21-34(76-40-19-37(53(28(8)74-40)75-29(9)58)79-38-16-33(59)52(68-11)27(7)73-38)15-31-13-30-14-32(54(69-12)51(66)46(61)23(3)57)55(50(65)44(30)49(64)43(31)45(21)60)80-41-18-35(47(62)26(6)72-41)77-39-17-36(48(63)25(5)71-39)78-42-20-56(10,67)22(2)24(4)70-42/h13,15,22-28,32-33,35-42,46-48,52-55,57,59-64,67H,14,16-20H2,1-12H3/t22?,23-,24?,25?,26?,27?,28?,32-,33?,35?,36?,37?,38?,39?,40?,41?,42?,46+,47?,48?,52?,53?,54+,55+,56?/m1/s1				lincs	LSM-4968;	;formula	C56H82O24
chebi:100352				LSM-11727		C1[C@H]2[C@@H]([C@H]([C@H](N2C(=O)C3=CN=CC=C3)C4=CC=C(C(=O)N41)C5=CC=CC=C5F)C(=O)O)CO	C24H20FN3O5	449.432	UZVKIEFCDOWORH-VRXWPRPYSA-N	InChI=1S/C24H20FN3O5/c25-17-6-2-1-5-14(17)15-7-8-18-21-20(24(32)33)16(12-29)19(11-27(18)23(15)31)28(21)22(30)13-4-3-9-26-10-13/h1-10,16,19-21,29H,11-12H2,(H,32,33)/t16-,19-,20+,21+/m0/s1				lincs	LSM-11727;	;formula	C24H20FN3O5
chebi:30197				diaquahydrogen(1+)		InChI=1S/H5O2/c1-3-2/h1-2H2/q+1	[H(OH2)2](+)	H5O2	H5O2(+)	37.03850	[H][O]([H])[H+][O]([H])[H]	YBSGOCLVQAVBDW-UHFFFAOYSA-N	diaquahydrogen(1+)				cas	22206-74-2;	;gmelin	941;	;formula	H5O2
chebi:103603				N-[(3R,9S,10S)-9-[[benzoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4	C36H45N3O6	ZQNJSJYLLBSSCW-SQQWPVGBSA-N	615.760	InChI=1S/C36H45N3O6/c1-25-22-39(26(2)24-40)36(43)31-21-30(37-34(41)28-14-7-5-8-15-28)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-38(4)35(42)29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,40H,11-13,20,22-24H2,1-4H3,(H,37,41)/t25-,26-,27+,33+/m0/s1		chebi:24995		lincs	LSM-14947;	;formula	C36H45N3O6
chebi:47655				[2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][(1R,3S,5R,7R)-N-[(2R,2'R,3R,3'R,5S,5'S,6S,6'S)-2,2',3,3',5,5',6,6'-octafluoro-4'-(\{(2S,4S)-2-[(2S)-4-methyl-1,2,5,6-tetrahydropyridin-2-yl-kappaN]piperidin-4-yl-kappaN\}methyl)-1,1'-bi(cyclohexyl)-4-yl]tricyclo[3.3.1.1(3.7)]decan-2-aminato(2-)][3,4,5',6'-tetrahydro-1H,1'H-2,2'-bipyridinato(2-)-kappa(2)N(1),N(1')]ruthenium(2+)		LAMBDA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C2-ADAMANTANE RUTHENIUM (II)	[2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][(1R,3S,5R,7R)-N-[(2R,2'R,3R,3'R,5S,5'S,6S,6'S)-2,2',3,3',5,5',6,6'-octafluoro-4'-({(2S,4S)-2-[(2S)-4-methyl-1,2,5,6-tetrahydropyridin-2-yl-kappaN]piperidin-4-yl-kappaN}methyl)-1,1'-bi(cyclohexyl)-4-yl]tricyclo[3.3.1.1~3,7~]decan-2-aminato(2-)][3,4,5',6'-tetrahydro-1H,1'H-2,2'-bipyridinato(2-)-kappa~2~N~1~,N~1'~]ruthenium(2+)	QXSHRHKMCRAIGC-YLBPHPKWSA-N	C54H75F8N7Ru	[H]N([C@@]1([H])[C@@]([H])(F)[C@]([H])(F)[C@]([H])([C@]([H])(F)[C@@]1([H])F)[C@@]1([H])[C@@]([H])(F)[C@]([H])(F)[C@]([H])(C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])[N@@]3[C@@]([H])(C2([H])[H])[C@]2([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])[N@]2[Ru++]3234N5C([H])=C([H])C([H])([H])C([H])([H])C5=C5C([H])=C([H])C([H])([H])C([H])([H])N25)[C@]([H])(F)[C@@]1([H])F)[C@@]1([H])[C@@]2([H])C([H])([H])[C@]5([H])C([H])([H])[C@]([H])(C2([H])[H])C([H])([H])[C@@]1([H])C5([H])[H].[H]C1([H])N3C(=C2N4C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C1([H])[H]	InChI=1S/C34H47F8N3.C10H16N2.C10H12N2.Ru/c1-14-2-4-43-21(6-14)22-13-15(3-5-44-22)12-20-25(35)27(37)23(28(38)26(20)36)24-29(39)31(41)34(32(42)30(24)40)45-33-18-8-16-7-17(10-18)11-19(33)9-16;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h6,15-34,45H,2-5,7-13H2,1H3;1-8H2;1,4-5,8H,2-3,6-7H2;/q3*-2;+8/b;2*10-9-;/t15-,16-,17+,18-,19+,20-,21+,22+,23-,24-,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+;;;/m1.../s1	1075.27771				pdbechem	RFB;	;formula	C54H75F8N7Ru
chebi:109395				N-[4-(4-morpholinyl)phenyl]carbamic acid butyl ester		278.347	CCCCOC(=O)NC1=CC=C(C=C1)N2CCOCC2	InChI=1S/C15H22N2O3/c1-2-3-10-20-15(18)16-13-4-6-14(7-5-13)17-8-11-19-12-9-17/h4-7H,2-3,8-12H2,1H3,(H,16,18)	C15H22N2O3	DANGKLACZOJVJD-UHFFFAOYSA-N				lincs	LSM-20793;	;formula	C15H22N2O3
chebi:2764				Antirhine		Antirhine	296.407	InChI=1S/C19H24N2O/c1-2-13(12-22)14-7-9-21-10-8-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14-,18-/m0/s1	OC[C@H](C=C)[C@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1	RYMNVEAAYOFGCI-DEYYWGMASA-N	C19H24N2O				cas	16049-28-8;	;kegg	C09033;	;knapsack	C00001686;	;formula	C19H24N2O
chebi:79731				2,6-Dimethylhexestrol		4-[1-Ethyl-2-(4-hydroxyphenyl)butyl]-3,5-dimethylphenol	C20H26O2	UKIFASJPXHGWFX-UHFFFAOYSA-N	CCC(C(CC)c1c(C)cc(O)cc1C)c1ccc(O)cc1	InChI=1S/C20H26O2/c1-5-18(15-7-9-16(21)10-8-15)19(6-2)20-13(3)11-17(22)12-14(20)4/h7-12,18-19,21-22H,5-6H2,1-4H3	298.41920				kegg	C15219;	;formula	C20H26O2
chebi:67665				Xerophilusin N		362.41680	[H][C@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5=O)[C@]3([C@@H]1O)C(=O)C2=C	C20H26O6	InChI=1S/C20H26O6/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)15(23)20(25,26-16(18)24)19(11,13(9)21)14(10)22/h10-12,14-15,22-23,25H,1,4-8H2,2-3H3/t10-,11+,12-,14-,15+,18-,19+,20-/m1/s1	CGLKYUSLUAHYRT-LTLNESCBSA-N		chebi:49193		chemspider	23311667;	;pmid	21534539;	;formula	C20H26O6
chebi:93175				4-methoxy-N1,N3-bis(3-pyridinylmethyl)benzene-1,3-dicarboxamide		COC1=C(C=C(C=C1)C(=O)NCC2=CN=CC=C2)C(=O)NCC3=CN=CC=C3	InChI=1S/C21H20N4O3/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27)	KYWCWBXGRWWINE-UHFFFAOYSA-N	C21H20N4O3	376.409		chebi:22702		lincs	LSM-3497;	;formula	C21H20N4O3
chebi:119756				N-[[(2S,3S)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	471.590	C26H37N3O5	UTNRSLHBUZLCKT-YZZKKUAISA-N	InChI=1S/C26H37N3O5/c1-17-14-29(18(2)16-30)26(32)22-12-21(19-6-4-5-7-19)13-27-24(22)34-23(17)15-28(3)25(31)20-8-10-33-11-9-20/h6,12-13,17-18,20,23,30H,4-5,7-11,14-16H2,1-3H3/t17-,18+,23+/m0/s1		chebi:35618		lincs	LSM-31200;	;formula	C26H37N3O5
chebi:96857				3-[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-5-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		InChI=1S/C32H40N4O7S/c1-21-18-36(22(2)20-37)44(40,41)30-15-10-24(23-8-7-9-25(16-23)31(38)34(3)4)17-28(30)43-29(21)19-35(5)32(39)33-26-11-13-27(42-6)14-12-26/h7-17,21-22,29,37H,18-20H2,1-6H3,(H,33,39)/t21-,22+,29-/m0/s1	CBOPBGRHGQIOTR-KERYWQKISA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	C32H40N4O7S	624.750				lincs	LSM-8236;	;formula	C32H40N4O7S
chebi:32113				Safrazine hydrochloride		C11H16N2O2.HCl	Safrazine hydrochloride				cas	7296-30-2;	;kegg	D01888;	;formula	C11H16N2O2.HCl
chebi:6086				Jatrophone		Jatrophone	InChI=1S/C20H24O3/c1-12-8-15-9-13(2)16(21)6-7-19(4,5)11-17-14(3)18(22)20(15,10-12)23-17/h6-9,12H,10-11H2,1-5H3/b7-6+,13-9-/t12-,20+/m0/s1	C20H24O3	MJNNONLDVCCGCA-ZQHAHMAHSA-N	C[C@@H]1C[C@@]23OC(CC(C)(C)\\C=C\\C(=O)\\C(C)=C/C2=C1)=C(C)C3=O	312.404				cas	29444-03-9;	;kegg	C09120;	;knapsack	C00003446;	;formula	C20H24O3
chebi:65179				beta-D-Galp3S-(1->4)-beta-D-Glcp		(3S)Galbeta1-4Glcbeta	3-O-sulfo-beta-D-galactosyl-(1->4)-beta-D-glucose	ZMPFTLRVVIHHOO-QFKDBGNMSA-N	beta-D-Gal3S-(1->4)-beta-D-Glc	(3S)Galb1-4Glcb	3-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	InChI=1S/C12H22O14S/c13-1-3-5(15)10(26-27(20,21)22)8(18)12(24-3)25-9-4(2-14)23-11(19)7(17)6(9)16/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5+,6-,7-,8-,9-,10+,11-,12+/m1/s1	422.36000	4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranose	C12H22O14S	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](OS(O)(=O)=O)[C@H]1O	[3OSO3]Galbeta1-4Glcbeta		chebi:37909		reaxys	8365153;	;formula	C12H22O14S;	;pmid	19443021	25568069
chebi:122244				N-cyclohexyl-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[(4-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C22H31N3O5/c1-29-17-9-7-16(8-10-17)24-22(28)25-19-12-11-18(30-20(19)14-26)13-21(27)23-15-5-3-2-4-6-15/h7-12,15,18-20,26H,2-6,13-14H2,1H3,(H,23,27)(H2,24,25,28)/t18-,19-,20-/m0/s1	417.499	C22H31N3O5	KHPOILJWMXIQKX-UFYCRDLUSA-N	COC1=CC=C(C=C1)NC(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NC3CCCCC3				lincs	LSM-33687;	;formula	C22H31N3O5
chebi:129356				(4R,7R)-4-methyl-7-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		KNXCXNPVRYAHOS-UKRRQHHQSA-N	C17H22N4O2	314.383	InChI=1S/C17H22N4O2/c1-13-7-8-21-10-16(19-20-21)12-23-11-15(18-17(13)22)9-14-5-3-2-4-6-14/h2-6,10,13,15H,7-9,11-12H2,1H3,(H,18,22)/t13-,15-/m1/s1	C[C@@H]1CCN2C=C(COC[C@H](NC1=O)CC3=CC=CC=C3)N=N2		chebi:24995		lincs	LSM-40907;	;formula	C17H22N4O2
chebi:3375				capsanthin		Capsanthin	C40H56O3	CC(\\C=C\\C=C(C)\\C=C\\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C	(3R,3'S,5'R)-3,3'-dihydroxy-beta,kappa-caroten-6'-one	584.87084	all-trans-capsanthin	InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1	VYIRVAXUEZSDNC-RDJLEWNRSA-N				beilstein	2493991;	;kegg	C08584;	;hmdb	HMDB36590;	;formula	C40H56O3;	;lipid_maps_instance	LMPR01070265;	;cas	465-42-9;	;reaxys	2493991;	;pmid	19646292	22287739	23767359;	;knapsack	C00003763;	;metacyc	CAPSANTHIN
chebi:25436				mycolate		mycolate		chebi:25437		
chebi:124741				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		608.728	InChI=1S/C36H40N4O5/c1-24-21-40(25(2)23-41)35(43)20-28-19-29(37-34(42)18-26-10-5-4-6-11-26)16-17-32(28)45-33(24)22-39(3)36(44)38-31-15-9-13-27-12-7-8-14-30(27)31/h4-17,19,24-25,33,41H,18,20-23H2,1-3H3,(H,37,42)(H,38,44)/t24-,25-,33-/m1/s1	FXBHDARRFHJBOY-WTBTXGFSSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	C36H40N4O5				lincs	LSM-36183;	;formula	C36H40N4O5
chebi:104928				1-[(2-phenylmethoxyphenyl)methylideneamino]-5-tetrazolamine		IWKYJCSDMQVZEK-UHFFFAOYSA-N	C15H14N6O	294.312	C1=CC=C(C=C1)COC2=CC=CC=C2C=NN3C(=NN=N3)N	InChI=1S/C15H14N6O/c16-15-18-19-20-21(15)17-10-13-8-4-5-9-14(13)22-11-12-6-2-1-3-7-12/h1-10H,11H2,(H2,16,18,20)		chebi:35618		lincs	LSM-16291;	;formula	C15H14N6O
chebi:87556				epsilon-metofluthrin		[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-2,2-dimethyl-3-[(1Z)-prop-1-en-1-yl]cyclopropane-1-carboxylate	KVIZNNVXXNFLMU-DUVUQDDDSA-N	360.34320	InChI=1S/C18H20F4O3/c1-5-6-11-12(18(11,2)3)17(23)25-8-10-15(21)13(19)9(7-24-4)14(20)16(10)22/h5-6,11-12H,7-8H2,1-4H3/b6-5-/t11-,12+/m1/s1	C18H20F4O3	COCc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](\\C=C/C)C2(C)C)c(F)c1F		chebi:25698	chebi:33308		cas	240494-71-7;	;pesticides	epsilon-metofluthrin;	;reaxys	10380359;	;formula	C18H20F4O3
chebi:91860				1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol		C13H15FN2O	InChI=1S/C13H15FN2O/c14-9-5-4-6-10-12(9)13(17)16-8-3-1-2-7-11(16)15-10/h4-6,13,17H,1-3,7-8H2	234.270	URPMDGUMNNBGNG-UHFFFAOYSA-N	C1CCC2=NC3=C(C(N2CC1)O)C(=CC=C3)F				lincs	LSM-1784;	;formula	C13H15FN2O
chebi:101211				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	C28H29N3O5	SNGIXDWGPLKZOT-NZAHZBTPSA-N	487.548	InChI=1S/C28H29N3O5/c1-17(18-6-3-2-4-7-18)30-26(33)14-21-13-23-22-12-20(31-28(34)19-8-5-11-29-15-19)9-10-24(22)36-27(23)25(16-32)35-21/h2-12,15,17,21,23,25,27,32H,13-14,16H2,1H3,(H,30,33)(H,31,34)/t17-,21-,23+,25-,27-/m1/s1				lincs	LSM-12580;	;formula	C28H29N3O5
chebi:97245				2-[(3S,6aS,8S,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide		InChI=1S/C24H35FN2O6S/c25-18-6-9-21(10-7-18)34(30,31)27-14-19(28)15-32-16-23-22(27)11-8-20(33-23)12-24(29)26-13-17-4-2-1-3-5-17/h6-7,9-10,17,19-20,22-23,28H,1-5,8,11-16H2,(H,26,29)/t19-,20-,22-,23+/m0/s1	C24H35FN2O6S	498.610	CDWYTZLAFHIRLQ-BAMDZGJYSA-N	C1CCC(CC1)CNC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3S(=O)(=O)C4=CC=C(C=C4)F)O		chebi:35358		lincs	LSM-8624;	;formula	C24H35FN2O6S
chebi:88493				Leukotriene B5		InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1	(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-6,8,10,14,17-Eicosapentaenoate	O[C@@H](CCCC(O)=O)/C=C\\C=C\\C=C\\[C@H](O)C/C=C\\C/C=C\\CC	(5S,6Z,8E,10E,12R,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoic acid	5,12-Dihydroxy-6E-LTB5	(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-6,8,10,14,17-Eicosapentaenoic acid	5,12-Dihydroxy-6-trans-leukotriene B(5)	C20H30O4	334.451	LTB5	5,12-DiHEPE	BISQPGCQOHLHQK-HDNPQISLSA-N		chebi:72799		cas	80445-66-5;	;hmdb	HMDB05073;	;pmid	15866528	18953024	2538061	1964169	16424411;	;formula	C20H30O4
chebi:74741				1-methyl-pyrazole-4-carboxylic acid		1-methyl-1H-pyrazole-4-carboxylic acid	Cn1cc(cn1)C(O)=O	UPPPWUOZCSMDTR-UHFFFAOYSA-N	InChI=1S/C5H6N2O2/c1-7-3-4(2-6-7)5(8)9/h2-3H,1H3,(H,8,9)	126.11330	C5H6N2O2		chebi:25384		reaxys	114153;	;formula	C5H6N2O2
chebi:85001				1,2-dioctadecadienoyl-sn-glycero-3-phospho-(1'-sn-glycerol)		C42H75O10P	OC[C@H](O)COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O	771.0127		chebi:64961		formula	C42H75O10P
chebi:109118				N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-2,4-dioxo-1H-quinazoline-7-carboxamide		407.420	FQQUMNHCVSJLIV-UHFFFAOYSA-N	C22H21N3O5	C1CCC(C1)N2C(=O)C3=C(C=C(C=C3)C(=O)NCC4=CC5=C(C=C4)OCO5)NC2=O	InChI=1S/C22H21N3O5/c26-20(23-11-13-5-8-18-19(9-13)30-12-29-18)14-6-7-16-17(10-14)24-22(28)25(21(16)27)15-3-1-2-4-15/h5-10,15H,1-4,11-12H2,(H,23,26)(H,24,28)				lincs	LSM-20516;	;formula	C22H21N3O5
chebi:69069				daibucarboline C		COc1cc2c([nH]c3ccc(O)c(O)c23)c(Cc2ccc(O)cc2)n1	C19H16N2O4	1-(4-hydroxybenzyl)-3-methoxy-9H-pyrido[3,4-b]indole-5,6-diol	336.34130	PILNLZBGFDTUIN-UHFFFAOYSA-N	InChI=1S/C19H16N2O4/c1-25-16-9-12-17-13(6-7-15(23)19(17)24)21-18(12)14(20-16)8-10-2-4-11(22)5-3-10/h2-7,9,21-24H,8H2,1H3				pmid	22148193;	;formula	C19H16N2O4
chebi:32245				tolterodine tartrate		C22H31NO.C4H6O6	ZVWTZIIVXMNVTB-QKSQPQDESA-P	(R)-2-(3-(Bis(1-methylethyl)amino)-1-phenylpropyl)-4-methylphenol (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1)(salt)	C26H37NO7	2-[(1R)-3-(diisopropylamino)-1-phenylpropyl]-4-methylphenol (2R,3R)-2,3-dihydroxybutanedioic acid hydrate	(+)-(R)-2-(I-(2-(Diisopropylamino)ethyl)benzyl)-p-cresol L-tartrate (1:1) (salt)	475.57452	InChI=1S/C22H31NO.C4H4O6/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24;5-1(3(7)8)2(6)4(9)10/h6-12,15-17,20,24H,13-14H2,1-5H3;1-2H,(H,7,8)(H,9,10)/q;-2/p+2/t20-;1-,2-/m10/s1	[H+].[H+].OC(=O)[C@@H]([O-])[C@H]([O-])C(O)=O.CC(C)N(CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C				cas	124937-52-6;	;drugbank	DB01036;	;kegg	D01148;	;beilstein	8601255;	;formula	C26H37NO7	C22H31NO.C4H6O6
chebi:133678				glycodeoxycholic acid 3-sulfate		N-[12alpha-hydroxy-24-oxo-3alpha-(sulfooxy)-5beta-cholan-24-yl]glycine	N-[(3alpha,5beta,12alpha)-12-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine	QJZCNFGUZPMYAX-BUXLTGKBSA-N	C26H43NO8S	sulfoglycodeoxycholic acid	InChI=1S/C26H43NO8S/c1-15(4-9-23(29)27-14-24(30)31)19-7-8-20-18-6-5-16-12-17(35-36(32,33)34)10-11-25(16,2)21(18)13-22(28)26(19,20)3/h15-22,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1	glycodeoxycholic acid sulfate	C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)OS(O)(=O)=O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC(O)=O)=O)C)[H])[H])C)O)[H])C	529.689		chebi:16158		reaxys	6252858;	;formula	C26H43NO8S
chebi:16993		chebi:11534	chebi:19491	chebi:19493	chebi:1033		2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid		5-carboxy-2,5-dihydro-2-oxofuran-5-acetate	4-Carboxymuconolactone	C7H6O6	2-carboxy-2,5-dihydro-5-oxo-2-furanacetic acid	DHCUIDTZCMREHG-UHFFFAOYSA-N	gamma-Carboxymuconolactone	5-Carboxy-2,5-dihydro-2-oxofuran-5-acetate	2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid	InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)	OC(=O)CC1(OC(=O)C=C1)C(O)=O	gamma-carboxymuconolactone	2-Carboxy-2,5-dihydro-5-oxofuran-2-acetate	4-carboxymuconolactone	carboxymuconolactone	2-(carboxymethyl)-5-oxo-2,5-dihydrofuran-2-carboxylic acid	186.11894		chebi:36055	chebi:23730		beilstein	1373472;	;cas	13249-46-2;	;kegg	C01278;	;formula	C7H6O6
chebi:69033				Talathermophilins B		C[C@@H]1NC(=O)\\C(NC1=O)=C\\c1c([nH]c2c3C=CC(C)(C)Oc3ccc12)C(C)(C)C=C	(3Z,6S)-3-[[7,7-dimethyl-2-(2-methylbut-3-en-2-yl)-1H-pyrano[2,3-g]indol-3-yl]methylidene]-6-methylpiperazine-2,5-dione	WTWFASVQVSRLOB-IGWPVBGESA-N	C24H27N3O3	405.48950	InChI=1S/C24H27N3O3/c1-7-23(3,4)20-16(12-17-22(29)25-13(2)21(28)26-17)14-8-9-18-15(19(14)27-20)10-11-24(5,6)30-18/h7-13,27H,1H2,2-6H3,(H,25,29)(H,26,28)/b17-12-/t13-/m0/s1				pmid	21967034;	;formula	C24H27N3O3
chebi:31601				fenoterol hydrobromide		Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1	fenoterol HBr	InChI=1S/C17H21NO4.BrH/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;/h2-5,7-9,11,17-22H,6,10H2,1H3;1H	C17H22BrNO4	fenoterol bromide	384.26500	SGZRQMALQBXAIQ-UHFFFAOYSA-N	5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,3-diol hydrobromide	phenoterol hydrobromide				cas	1944-12-3;	;drugbank	DB01288;	;kegg	D01428;	;reaxys	4168199;	;formula	C17H22BrNO4
chebi:104204				N-methyl-3-(2,3,5-trimethylphenoxy)-1-propanamine		207.312	C13H21NO	VFEHOEAMLKLDHI-UHFFFAOYSA-N	InChI=1S/C13H21NO/c1-10-8-11(2)12(3)13(9-10)15-7-5-6-14-4/h8-9,14H,5-7H2,1-4H3	CC1=CC(=C(C(=C1)OCCCNC)C)C		chebi:35618		lincs	LSM-15568;	;formula	C13H21NO
chebi:132162				1,3'-bis(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-(5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl)-1,3-diazabicyclo[2.2.0]hex-4-en-2-one		InChI=1S/C18H28N6O14P2/c19-14-15(24(17(27)21-16(14)20)13-3-8(26)10(38-13)5-36-40(32,33)34)6-1-11-22(6)18(28)23(11)12-2-7(25)9(37-12)4-35-39(29,30)31/h1,6-10,12-15,25-26H,2-5,19H2,(H2,20,21,27)(H2,29,30,31)(H2,32,33,34)/t6?,7-,8-,9+,10+,12+,13+,14?,15?/m0/s1	614.395	C18H28N6O14P2	C1(C(C(=NC(N1[C@H]2C[C@@H]([C@H](O2)COP(O)(=O)O)O)=O)N)N)C3N4C(N(C4=C3)[C@@H]5O[C@@H]([C@H](C5)O)COP(O)(=O)O)=O	HNKZTVMZVZCPAS-LSJQNWEUSA-N	dCMP64dCMP_dewar				pmid	22817898;	;formula	C18H28N6O14P2
chebi:79651				4-Methyl-4-aza-5-pregnene-3,20-dione		HQWPPVLSHLFTDY-HGUQNLGYSA-N	329.47630	C21H31NO2	CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4C(C)=O)[C@@H]3CC=C12	InChI=1S/C21H31NO2/c1-13(23)15-6-7-16-14-5-8-18-21(3,12-10-19(24)22(18)4)17(14)9-11-20(15,16)2/h8,14-17H,5-7,9-12H2,1-4H3/t14-,15+,16-,17-,20+,21+/m0/s1		chebi:36885		kegg	C15133;	;formula	C21H31NO2
chebi:27401		chebi:1648		3-oxopentanoic acid		InChI=1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)	3-Oxopentanoic acid	3-oxovaleric acid	3-Oxopentanoate	C5H8O3	CCC(=O)CC(O)=O	116.11522	3-oxopentanoic acid	FHSUFDYFOHSYHI-UHFFFAOYSA-N		chebi:25799	chebi:47881		beilstein	1748703;	;kegg	C02233;	;formula	C5H8O3;	;lipid_maps_instance	LMFA01060005
chebi:82634				(7Z)-14-hydroxy-10,13-dioxoheptadec-7-enoic acid peptidyl-aspartate ester		CCCC(OC(=O)C[C@H](N-*)C(-*)=O)C(=O)CCC(=O)C\\C=C/CCCCCC(O)=O	cis-14-hydroxy-10,13-dioxoheptadec-7-enoic acid peptidyl-aspartate ester	409.47330	C21H31NO7		chebi:33308	chebi:17087	chebi:33575		pmid	11435437;	;formula	C21H31NO7
chebi:110223				2-[(1S,3R,4aS,9aR)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclopentylacetamide		C25H30N2O6S	C1CCC(C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5	InChI=1S/C25H30N2O6S/c28-15-23-25-21(13-18(32-23)14-24(29)26-16-6-4-5-7-16)20-12-17(10-11-22(20)33-25)27-34(30,31)19-8-2-1-3-9-19/h1-3,8-12,16,18,21,23,25,27-28H,4-7,13-15H2,(H,26,29)/t18-,21+,23+,25-/m1/s1	486.583	LRZRSLNOFHOUJI-PEHPGLIYSA-N		chebi:35358		lincs	LSM-21672;	;formula	C25H30N2O6S
chebi:73464				Gln-Phe-Trp-Tyr		C34H38N6O7	L-Gln-L-Phe-L-Trp-L-Tyr	642.70150	InChI=1S/C34H38N6O7/c35-25(14-15-30(36)42)31(43)38-27(16-20-6-2-1-3-7-20)32(44)39-28(18-22-19-37-26-9-5-4-8-24(22)26)33(45)40-29(34(46)47)17-21-10-12-23(41)13-11-21/h1-13,19,25,27-29,37,41H,14-18,35H2,(H2,36,42)(H,38,43)(H,39,44)(H,40,45)(H,46,47)/t25-,27-,28-,29-/m0/s1	N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	L-glutaminyl-L-phenylalanyl-L-tryptophyl-L-tyrosine	QFWY	UNAMJIYDGRQWFH-AMEOFWRWSA-N	Q-F-W-Y		chebi:48030		formula	C34H38N6O7
chebi:131290				4-[(2,6-dimethyl-4-morpholinyl)sulfonyl]-N-[3-(1-imidazolyl)propyl]benzamide		XZRLCYJDDBDQPV-UHFFFAOYSA-N	C19H26N4O4S	CC1CN(CC(O1)C)S(=O)(=O)C2=CC=C(C=C2)C(=O)NCCCN3C=CN=C3	InChI=1S/C19H26N4O4S/c1-15-12-23(13-16(2)27-15)28(25,26)18-6-4-17(5-7-18)19(24)21-8-3-10-22-11-9-20-14-22/h4-7,9,11,14-16H,3,8,10,12-13H2,1-2H3,(H,21,24)	406.501		chebi:35358		lincs	LSM-28381;	;formula	C19H26N4O4S
chebi:34159				15-deoxy-Delta(12,14)-prostaglandin J2		15-Deoxy-delta-12,14-PGJ2	C20H28O3	InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1	CCCCC\\C=C\\C=C1/[C@@H](C\\C=C/CCCC(O)=O)C=CC1=O	VHRUMKCAEVRUBK-GODQJPCRSA-N	15-Deoxy-delta-12,14-prostaglandin J2	15-Deoxy-PGJ2	316.43450	delta-12,14-15-Deoxy-PGJ2	(5Z,12E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid		chebi:26346		kegg	C14717;	;hmdb	HMDB05079;	;formula	C20H28O3;	;lipid_maps_instance	LMFA03010021;	;reaxys	9220741;	;pmid	12032289	18367541	19494510	18278062	16413037	11961117	17074304	18671867	16795079	15694358	19050284	15843042	11872377	15821150	17074064	15487891	12970094	15750045	11030710	10917568	19299483
chebi:111876				2-methoxy-N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C21H33N3O5	GMHRVVGQOPSCBZ-DOXZYTNZSA-N	InChI=1S/C21H33N3O5/c1-14-10-23(3)15(2)12-29-18-8-7-16(22-20(25)13-27-5)9-17(18)21(26)24(4)11-19(14)28-6/h7-9,14-15,19H,10-13H2,1-6H3,(H,22,25)/t14-,15-,19-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C	407.505		chebi:24995		lincs	LSM-23289;	;formula	C21H33N3O5
chebi:80352				4,4'-Diaponeurosporenic acid		432.63740	NXJSQJIGCCIMAE-ORIYTCASSA-N	CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)C(O)=O	InChI=1S/C30H40O2/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29(7)30(31)32/h8-9,11-16,18-23H,10,17H2,1-7H3,(H,31,32)/b9-8+,18-11+,19-12+,22-13+,25-15+,26-16+,27-20+,28-21+,29-23+	C30H40O2				kegg	C16146;	;knapsack	C00023144;	;formula	C30H40O2
chebi:107941				4-bromo-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide		409.276	C1=CC=C(C=C1)COC2=CC=CC(=C2)C=NNC(=O)C3=CC=C(C=C3)Br	RVULRFTVEHUYDI-UHFFFAOYSA-N	InChI=1S/C21H17BrN2O2/c22-19-11-9-18(10-12-19)21(25)24-23-14-17-7-4-8-20(13-17)26-15-16-5-2-1-3-6-16/h1-14H,15H2,(H,24,25)	C21H17BrN2O2				lincs	LSM-19318;	;formula	C21H17BrN2O2
chebi:74192				N-nonadecanoyl-4-hydroxy-15-methylhexadecasphinganine		InChI=1S/C36H73NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-27-30-35(40)37-33(31-38)36(41)34(39)29-26-23-20-18-17-19-22-25-28-32(2)3/h32-34,36,38-39,41H,4-31H2,1-3H3,(H,37,40)/t33-,34+,36-/m0/s1	583.96910	CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	N-nonadecanoyl-4-hydroxy-15-methylhexadecahydrosphingosine	C36H73NO4	N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]nonadecanamide	JZTNSUAZXYDFBI-LFBNJJMOSA-N		chebi:71234		formula	C36H73NO4
chebi:91866				N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]benzamide		InChI=1S/C20H17F2N3O/c21-14-9-10-19(16(22)11-14)25-18-8-4-7-17(15(18)12-23-25)24-20(26)13-5-2-1-3-6-13/h1-3,5-6,9-12,17H,4,7-8H2,(H,24,26)	C20H17F2N3O	C1CC(C2=C(C1)N(N=C2)C3=C(C=C(C=C3)F)F)NC(=O)C4=CC=CC=C4	353.366	MVRCSOVXGPLTGN-UHFFFAOYSA-N				lincs	LSM-1792;	;formula	C20H17F2N3O
chebi:106688				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		C24H33N3O5S	CPSLRTTUHRJLDR-YZZKKUAISA-N	475.603	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C24H33N3O5S/c1-16-6-9-20(10-7-16)33(29,30)26-19-8-11-21-22(12-19)32-15-18(3)25-13-17(2)23(31-5)14-27(4)24(21)28/h6-12,17-18,23,25-26H,13-15H2,1-5H3/t17-,18+,23+/m0/s1		chebi:24995		lincs	LSM-18046;	;formula	C24H33N3O5S
chebi:93356				2-(3-methoxyphenyl)-4-propan-2-yloxyquinazoline		C18H18N2O2	CC(C)OC1=NC(=NC2=CC=CC=C21)C3=CC(=CC=C3)OC	InChI=1S/C18H18N2O2/c1-12(2)22-18-15-9-4-5-10-16(15)19-17(20-18)13-7-6-8-14(11-13)21-3/h4-12H,1-3H3	294.348	ZARZTFGZHSVUIL-UHFFFAOYSA-N				lincs	LSM-3729;	;formula	C18H18N2O2
chebi:120854				2-[[5-[(1,3-benzothiazol-2-ylthio)methyl]-4-methyl-1,2,4-triazol-3-yl]thio]-N-[2-(4-morpholinyl)ethyl]acetamide		C19H24N6O2S3	CN1C(=NN=C1SCC(=O)NCCN2CCOCC2)CSC3=NC4=CC=CC=C4S3	InChI=1S/C19H24N6O2S3/c1-24-16(12-29-19-21-14-4-2-3-5-15(14)30-19)22-23-18(24)28-13-17(26)20-6-7-25-8-10-27-11-9-25/h2-5H,6-13H2,1H3,(H,20,26)	WNHHDFPAYMIDSZ-UHFFFAOYSA-N	464.632				lincs	LSM-32297;	;formula	C19H24N6O2S3
chebi:46821				6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate		167.10248	C5H3N4O3	[O-]c1nc2[nH]c(=O)[nH]c2c(=O)[nH]1	LEHOTFFKMJEONL-UHFFFAOYSA-M	InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1	6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate		chebi:30848		beilstein	7814420;	;gmelin	1484534;	;formula	C5H3N4O3
chebi:80168				1',2'-Dihydrochlorobactene		C40H54	CC(C)CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\c1c(C)ccc(C)c1C	QEIVSWXZEWDIPZ-IQAIWTHGSA-N	534.85680	InChI=1S/C40H54/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-16,18-19,21-31H,13,17,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+				kegg	C15910;	;knapsack	C00022820;	;formula	C40H54
chebi:61820		chebi:22784		beta-D-Gal-(1->3-)-alpha-D-GalNAc		Galb1-3GalNAca	beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	betaGal1->3alphaGalNAc	T-disaccharide	C14H25NO11	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	HMQPEDMEOBLSQB-IQKNWYLPSA-N	InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1	betaGal(1-3)alphaGalNAc	383.34840	2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranose	T-antigen saccharide component	beta-D-galactosyl-(1->3-)-N-acetyl-alpha-D-galactosamine	T-antigen saccharide	beta-D-Galp-(1->3-)-alpha-D-GalpNAc		chebi:546807		pmid	1609521	7510273	19443021	25568069	2800471;	;formula	C14H25NO11;	;reaxys	1299157
chebi:117259				3-methyl-1,5-dithiophen-2-ylpentane-1,5-dione		CC(CC(=O)C1=CC=CS1)CC(=O)C2=CC=CS2	C14H14O2S2	DXRYURZGJQIDLW-UHFFFAOYSA-N	278.392	InChI=1S/C14H14O2S2/c1-10(8-11(15)13-4-2-6-17-13)9-12(16)14-5-3-7-18-14/h2-7,10H,8-9H2,1H3		chebi:76224		lincs	LSM-28708;	;formula	C14H14O2S2
chebi:105465				N-[5-(methylthio)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide		QMTRJIWCSSFRSQ-UHFFFAOYSA-N	InChI=1S/C12H13N3OS2/c1-17-12-15-14-11(18-12)13-10(16)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14,16)	C12H13N3OS2	CSC1=NN=C(S1)NC(=O)CCC2=CC=CC=C2	279.384				lincs	LSM-16828;	;formula	C12H13N3OS2
chebi:94553				5-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrimidine-2,4-diamine		CC1=CC(=C(C=C1CC2=CN=C(N=C2N)N)OC)OC	InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18)	KEEYRKYKLYARHO-UHFFFAOYSA-N	274.319	C14H18N4O2		chebi:51681		lincs	LSM-5401;	;formula	C14H18N4O2
chebi:78814				1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine zwitterion		MFWTZMQSTYTELL-XHYHITGYSA-N	InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,35H,3-15,18-34,38H2,1-2H3,(H,41,42)/b17-16-/t35-/m1/s1	1-(9Z)-octadecenoyl-2-tetradecanoyl-sn-glycero-3-phosphoethanolamine	C37H72NO8P	689.94320	CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])(=O)OCC[NH3+]	2-azaniumylethyl (2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propyl phosphate		chebi:71712	chebi:87691		pmid	17652094;	;formula	C37H72NO8P
chebi:130200				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		IJNNGEYJEFGHTL-CKEIUWERSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@@H]1CNC)[C@H](C)CO	392.493	InChI=1S/C20H32N4O4/c1-12(2)22-20(27)23-16-8-6-7-15-18(16)28-17(9-21-5)13(3)10-24(19(15)26)14(4)11-25/h6-8,12-14,17,21,25H,9-11H2,1-5H3,(H2,22,23,27)/t13-,14-,17-/m1/s1	C20H32N4O4		chebi:35618		lincs	LSM-41749;	;formula	C20H32N4O4
chebi:62527				(3-phenoxyphenyl)methanol		OCc1cccc(Oc2ccccc2)c1	InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2	3-Phenoxybenzyl alcohol	3-Phenoxybenzenemethanol	(3-phenoxyphenyl)methanol	C13H12O2	KGANAERDZBAECK-UHFFFAOYSA-N	1-hydroxymethyl-3-phenoxybenzene	m-Phenoxybenzyl alcohol	3-PBOH	200.23320	3-(Hydroxymethyl)diphenyl ether	3-Phenoxybenzylalcohol		chebi:35618	chebi:22743		pmid	21456540	16395479;	;cas	13826-35-2;	;formula	C13H12O2;	;beilstein	475312;	;patent	EP0394042	EP0202838;	;reaxys	475312;	;metacyc	CPD-13113
chebi:330772				dichloroarcyriaflavin A		ZGCSNRKSJLVANE-UHFFFAOYSA-N	C20H9Cl2N3O2	394.21000	dichloroarcyriaflavin A	InChI=1S/C20H9Cl2N3O2/c21-9-5-1-3-7-11-13-14(20(27)25-19(13)26)12-8-4-2-6-10(22)16(8)24-18(12)17(11)23-15(7)9/h1-6,23-24H,(H,25,26,27)	Clc1cccc2c1[nH]c1c3[nH]c4c(Cl)cccc4c3c3C(=O)NC(=O)c3c21				beilstein	4587289;	;formula	C20H9Cl2N3O2
chebi:32456				cysteinate(1-)		2-amino-3-mercaptopropanoate	120.15128	C3H6NO2S	hydrogen cysteinate	cysteinate(1-)	XUJNEKJLAYXESH-UHFFFAOYSA-M	cys(-)	InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1	2-amino-3-sulfanylpropanoate	cysteine monoanion	NC(CS)C([O-])=O		chebi:63470	chebi:33558		beilstein	4128885;	;gmelin	363235;	;reaxys	4128885;	;formula	C3H6NO2S
chebi:85138				cobalt(II) acetate		cobalt(2+) diacetate	C4H6CoO4	Cobaltous acetate	Acetic acid, cobalt(2+) salt (2:1)	QAHREYKOYSIQPH-UHFFFAOYSA-L	Bis(acetato)cobalt	Cobalt diacetate	Cobalt(2+) acetate	Cobaltous diacetate	177.02120	Acetic acid, cobalt(2+) salt	[Co++].CC([O-])=O.CC([O-])=O	InChI=1S/2C2H4O2.Co/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2				cas	71-48-7;	;wikipedia	Cobalt(II)_acetate;	;pmid	3437779	25042713	4723783;	;formula	C4H6CoO4;	;reaxys	3692529
chebi:16131		chebi:12010	chebi:20413	chebi:1871		4-(hydroxymethyl)phenylhydrazine		C7H10N2O	NNc1ccc(CO)cc1	BBJOGQWGYPHPCA-UHFFFAOYSA-N	4-Hydrazinobenzenemethanol	InChI=1S/C7H10N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,9-10H,5,8H2	4-Hydroxymethylphenylhydrazine	138.16718	p-Hydroxymethylphenylhydrazine	(4-hydrazinophenyl)methanol		chebi:22743		pmid	2876563;	;kegg	C03994;	;formula	C7H10N2O;	;cas	73454-78-1;	;metacyc	4-HYDROXYMETHYLPHENYLHYDRAZINE;	;reaxys	6499553
chebi:99877				2-[(3R,6aR,8R,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester		COC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2)O	FKMAUGDURCCEJG-DBIOUOCHSA-N	InChI=1S/C12H21NO5/c1-16-12(15)4-9-2-3-10-11(18-9)7-17-6-8(14)5-13-10/h8-11,13-14H,2-7H2,1H3/t8-,9-,10-,11+/m1/s1	259.299	C12H21NO5				lincs	LSM-11256;	;formula	C12H21NO5
chebi:27761		chebi:426	chebi:18788		(S)-prunasin		(2S)-(beta-D-glucopyranosyloxy)(phenyl)acetonitrile	(S)-Mandelonitrile beta-D-glucoside	InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11-,12+,13-,14-/m1/s1	(S)-mandelonitrile beta-D-glucoside	C14H17NO6	OC[C@H]1O[C@@H](O[C@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	ZKSZEJFBGODIJW-YOVYLDAJSA-N	L-prunasin	295.28792		chebi:25150		beilstein	91508;	;cas	99-19-4	99-18-3;	;kegg	C00844	C04273;	;knapsack	C00001454;	;formula	C14H17NO6
chebi:37878		chebi:24270	chebi:37877		glucosamine sulfate		glucosamine sulfates		chebi:24585		formula	
chebi:28752		chebi:1381	chebi:19882		3,4-dihydroxyfluorene		OOGFPMKHMOAMMY-UHFFFAOYSA-N	InChI=1S/C13H10O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,14-15H,7H2	198.21730	Oc1ccc2Cc3ccccc3-c2c1O	9H-fluorene-3,4-diol	C13H10O2				cas	42523-20-6;	;kegg	C07717;	;reaxys	2107547;	;formula	C13H10O2
chebi:126470				(8R,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		434.575	RPTGGNGSRVNLFR-ISJGIBHGSA-N	InChI=1S/C26H34N4O2/c31-18-24-25(20-11-9-19(10-12-20)21-6-5-13-27-16-21)23-17-29(14-3-4-15-30(23)24)26(32)28-22-7-1-2-8-22/h5-6,9-13,16,22-25,31H,1-4,7-8,14-15,17-18H2,(H,28,32)/t23-,24+,25+/m0/s1	C26H34N4O2	C1CCC(C1)NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@H]3CO)C4=CC=C(C=C4)C5=CN=CC=C5				lincs	LSM-38034;	;formula	C26H34N4O2
chebi:71048				(S)-dihydrocamalexate		245.27700	InChI=1S/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/p-1/t10-/m1/s1	GTTVJFCVXYCPHB-SNVBAGLBSA-M	(S)-dihydrocamalexate	[H]n1cc(C2=N[C@H](CS2)C([O-])=O)c2ccccc12	(4S)-2-(1H-indol-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate	C12H9N2O2S		chebi:35757		formula	C12H9N2O2S
chebi:90717				8,20-DiHETE(1-)		C(\\CC(/C=C/C=C\\C/C=C\\CCCCCO)O)=C\\CCCC([O-])=O	8,20-DiHETE	C20H31O4	8,20-dihydroxy-5Z,9E,11Z,14Z-icosatetraenoate	(5Z,9E,11Z,14Z)-8,20-dihydroxyicosa-5,9,11,14-tetraenoate	(5Z,9E,11Z,14Z)-8,20-dihydroxyicosatetraenoate	AEHUQHOABRTKBQ-CXUYTRDMSA-M	8,20-dihydroxy-5Z,9E,11Z,14Z-eicosatetraenoate	335.459	InChI=1S/C20H32O4/c21-18-14-10-6-4-2-1-3-5-7-11-15-19(22)16-12-8-9-13-17-20(23)24/h1-2,5,7-8,11-12,15,19,21-22H,3-4,6,9-10,13-14,16-18H2,(H,23,24)/p-1/b2-1-,7-5-,12-8-,15-11+		chebi:76567	chebi:76307	chebi:62937	chebi:57560	chebi:131877		pmid	21916491	15364545;	;formula	C20H31O4
chebi:122168				2-[5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-4-oxo-2-sulfanylidene-1-imidazolidinyl]acetic acid methyl ester		443.313	SGHIPAGJNXLRIJ-UHFFFAOYSA-N	CCOC1=C(C=C(C(=C1)Br)C=C2C(=O)N(C(=S)N2CC(=O)OC)C)OC	C17H19BrN2O5S	InChI=1S/C17H19BrN2O5S/c1-5-25-14-8-11(18)10(7-13(14)23-3)6-12-16(22)19(2)17(26)20(12)9-15(21)24-4/h6-8H,5,9H2,1-4H3		chebi:46874		lincs	LSM-33611;	;formula	C17H19BrN2O5S
chebi:7670				O-Acetylcypholophine		COc1ccc(CCc2nc(CCCCOC(C)=O)[nH]c2C)cc1OC	360.448	O-Acetylcypholophine	C20H28N2O4	InChI=1S/C20H28N2O4/c1-14-17(22-20(21-14)7-5-6-12-26-15(2)23)10-8-16-9-11-18(24-3)19(13-16)25-4/h9,11,13H,5-8,10,12H2,1-4H3,(H,21,22)	KKAYZKDSAIGIJC-UHFFFAOYSA-N				cas	26482-11-1;	;kegg	C10564;	;knapsack	C00002309;	;formula	C20H28N2O4
chebi:88769				2,3-Diaminosalicylic acid		2,3-diamino-6-hydroxybenzoic acid	168.150	C1(=CC=C(C(=C1N)C(=O)O)O)N	CGKSFNAGRBJNJO-UHFFFAOYSA-N	C7H8N2O3	InChI=1S/C7H8N2O3/c8-3-1-2-4(10)5(6(3)9)7(11)12/h1-2,10H,8-9H2,(H,11,12)		chebi:24676		hmdb	HMDB13159;	;pmid	19309105;	;formula	C7H8N2O3
chebi:97835				LSM-9214		XYLRKRISJMFHFX-AFSNDHJISA-N	C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20+,21-,22-/m1/s1	473.563		chebi:24995		lincs	LSM-9214;	;formula	C25H35N3O6
chebi:83293				(R)-fenpropidin		1-[(2R)-3-(4-tert-butylphenyl)-2-methylpropyl]piperidine	InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3/t16-/m1/s1	C[C@@H](CN1CCCCC1)Cc1ccc(cc1)C(C)(C)C	MGNFYQILYYYUBS-MRXNPFEDSA-N	273.45610	C19H31N		chebi:83291		formula	C19H31N
chebi:53749				gemifloxacin mesylate		InChI=1S/C18H20FN5O4.CH4O3S/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17;1-5(2,3)4/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27);1H3,(H,2,3,4)/b22-14+;	485.48700	JIYMVSQRGZEYAX-CWUUNJJBSA-N	CS(O)(=O)=O.CO\\N=C1/CN(CC1CN)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1	7-[3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid methanesulfonate	C19H24FN5O7S				cas	210353-53-0;	;drugbank	DB01155;	;kegg	D02471;	;beilstein	9176911;	;formula	C19H24FN5O7S
chebi:18662				(R)-epichlorohydrin		(R)-3-chloro-1,2-epoxypropane	InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m0/s1	BRLQWZUYTZBJKN-VKHMYHEASA-N	C3H5ClO	[H][C@]1(CCl)CO1	(R)-(chloromethyl)oxirane	(2R)-2-(chloromethyl)oxirane	(R)-(-)-epichlorohydrin	92.52390	(R)-epichlorohydrin		chebi:37144		cas	51594-55-9;	;beilstein	4229696	1420785	3647937;	;formula	C3H5ClO;	;um-bbd_compid	c0080
chebi:18945				diazabicyclononane		1,5-diazabicyclononane	diazabicyclononanes	C7H14N2				formula	C7H14N2
chebi:63953				2-amino-6-chloro-4-(3-sulfoanilino)-1,3,5-triazine		InChI=1S/C9H8ClN5O3S/c10-7-13-8(11)15-9(14-7)12-5-2-1-3-6(4-5)19(16,17)18/h1-4H,(H,16,17,18)(H3,11,12,13,14,15)	301.71000	C9H8ClN5O3S	3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid	INKDIXXCRXOUGO-UHFFFAOYSA-N	Nc1nc(Cl)nc(Nc2cccc(c2)S(O)(=O)=O)n1	2-amino-6-chloro-4-(3-sulfoanilino)-1,3,5-triazine		chebi:33555		pmid	19009358;	;formula	C9H8ClN5O3S
chebi:73568				Leu-Leu-Gly		L-leucyl-L-leucylglycine	InChI=1S/C14H27N3O4/c1-8(2)5-10(15)13(20)17-11(6-9(3)4)14(21)16-7-12(18)19/h8-11H,5-7,15H2,1-4H3,(H,16,21)(H,17,20)(H,18,19)/t10-,11-/m0/s1	C14H27N3O4	LLG	L-Leu-L-Leu-Gly	L-L-G	301.38190	CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(O)=O	YOKVEHGYYQEQOP-QWRGUYRKSA-N		chebi:47923		formula	C14H27N3O4
chebi:128191				4-[[[(2R,3S)-8-[[4-(dimethylamino)-1-oxobutyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C30H42N4O6/c1-20-16-34(21(2)19-35)29(37)25-15-24(31-28(36)7-6-14-32(3)4)12-13-26(25)40-27(20)18-33(5)17-22-8-10-23(11-9-22)30(38)39/h8-13,15,20-21,27,35H,6-7,14,16-19H2,1-5H3,(H,31,36)(H,38,39)/t20-,21-,27-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@@H](C)CO	554.679	NGHZCWRCBPRMGW-IZVMNLJQSA-N	C30H42N4O6		chebi:22723		lincs	LSM-39746;	;formula	C30H42N4O6
chebi:88436				PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:0)		Phosphatidylcholine(22:5n3/14:0)	PC(22:5w3/14:0)	Phosphatidylcholine(36:5)	GPCho(22:5w3/14:0)	PC(22:5n3/14:0)	PC(36:5)	PC(22:5/14:0)	GPCho(36:5)	Lecithin	PC aa C36:5	C([C@@](COC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	780.067	LPZVTJRCWZIDNE-DYPKKMQZSA-N	GPCho(22:5/14:0)	Phosphatidylcholine(22:5/14:0)	Phosphatidylcholine(22:5w3/14:0)	GPCho(22:5n3/14:0)	1-Docosapentaenoyl-2-myristoyl-sn-glycero-3-phosphocholine	C44H78NO8P	InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,25,27,42H,6-7,9,11-13,15,17-18,21,24,26,28-41H2,1-5H3/b10-8-,16-14-,20-19-,23-22-,27-25-/t42-/m1/s1	(2-{[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08689;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H78NO8P
chebi:57613				phosphatidylethanolamine zwitterion		[NH3+]CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O	C7H12NO8PR2	269.14580	1,2-diacylglycero-3-phosphoethanolamine		chebi:72823		formula	C7H12NO8PR2
chebi:17778		chebi:14705	chebi:19606	chebi:11584	chebi:1124		2-hydroxy-3-oxosuccinic acid		InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)	RMHHUKGVZFVHED-UHFFFAOYSA-N	2-Hydroxy-3-oxosuccinate	C4H4O6	Oxaloglycolate	OC(C(O)=O)C(=O)C(O)=O	2-hydroxy-3-oxobutanedioic acid	148.07096		chebi:36145	chebi:66873		beilstein	2358870;	;kegg	C03459;	;formula	C4H4O6
chebi:9331				sulfamethizole		sulphamethazole	Sulfamethizole	InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)	VACCAVUAMIDAGB-UHFFFAOYSA-N	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	270.33346	sulfamethizol	4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide	C9H10N4O2S2	sulfamethizolum	sulfamethizole	sulfamethylthiadiazole	sulphamethiozole	Rufol	sulfametizol		chebi:35358	chebi:87228		wikipedia	Sulfamethizole;	;cas	144-82-1;	;lincs	LSM-5455;	;kegg	C08050	D00870;	;formula	C9H10N4O2S2;	;drugbank	DB00576;	;beilstein	255002;	;patent	US2447702;	;pmid	17180970	21275251	11431418	20303138;	;reaxys	255002
chebi:58418				di-trans,poly-cis-decaprenyl diphosphate(3-)		FSCYHDCTHRVSKN-GPLVPVLESA-K	di-trans,poly-cis-decaprenyl diphosphate	InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37+,50-39+	CC(C)=CCC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O	C50H81O7P2	856.12150				formula	C50H81O7P2
chebi:122667				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C28H38N4O4	InChI=1S/C28H38N4O4/c1-19-15-32(16-23-10-5-6-13-29-23)20(2)18-36-25-12-11-22(30-27(33)21-8-7-9-21)14-24(25)28(34)31(3)17-26(19)35-4/h5-6,10-14,19-21,26H,7-9,15-18H2,1-4H3,(H,30,33)/t19-,20+,26-/m0/s1	494.627	DKSPUDZDLBRLRD-UNVFRBQDSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4		chebi:24995		lincs	LSM-34110;	;formula	C28H38N4O4
chebi:38846				phenoxyacetate		phenoxyacetate	151.13938	InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1	C8H7O3	LCPDWSOZIOUXRV-UHFFFAOYSA-M	[O-]C(=O)COc1ccccc1		chebi:35757		beilstein	3905583;	;gmelin	328350;	;formula	C8H7O3;	;reaxys	3905583
chebi:49307				trans-hydrindane		trans-Hexahydrindan	trans-Hydrindan	rel-(3aR,7aR)-octahydro-1H-indene	trans-bicyclo[4.3.0]nonane	trans-octahydro-1H-indene	trans-Hexahydroindan	C9H16		chebi:49301		cas	3296-50-2;	;beilstein	3193691	3193690;	;formula	C9H16
chebi:124913				3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one		584.654	C29H44O12	CC1C(C(C(C(O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O	InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13?,15-,16+,17+,18+,19+,21+,22?,23?,24?,25?,26+,27-,28+,29-/m0/s1	LPMXVESGRSUGHW-PCCRTPNOSA-N		chebi:38092		lincs	LSM-36355;	;formula	C29H44O12
chebi:85522				O-3-methylglutaryl-L-carnitine		289.32480	C13H23NO6	HFCPFJNSBPQJDP-QVDQXJPCSA-N	CC(CC(O)=O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)/t9?,10-/m1/s1	(3R)-3-[(4-carboxy-3-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate		chebi:70857	chebi:75659		formula	C13H23NO6
chebi:62904				ethyl-dTDP		beta-ethyl thymidine diphosphate	IBJAIIFAWKZKKV-IVZWLZJFSA-N	beta-monoethyl thymidine diphosphate	thymidine 5'-(P(2)-ethyl dihydrogen diphosphate)	ethyl 2'-deoxythymidine diphosphate	beta-ethyl 2'-deoxythymidine diphosphate	ethyl thymidine triphosphate	430.24150	C12H20N2O11P2	beta-monoethyl 2'-deoxythymidine diphosphate	CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	ethyl-TDP	InChI=1S/C12H20N2O11P2/c1-3-22-26(18,19)25-27(20,21)23-6-9-8(15)4-10(24-9)14-5-7(2)11(16)13-12(14)17/h5,8-10,15H,3-4,6H2,1-2H3,(H,18,19)(H,20,21)(H,13,16,17)/t8-,9+,10+/m0/s1				pmid	7753173;	;formula	C12H20N2O11P2
chebi:127876				[(1R,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-pyridinyl)methanone		InChI=1S/C25H23N3O4/c29-14-21-24-18-5-1-2-6-19(18)28(25(30)17-4-3-9-26-11-17)13-20(24)27(21)12-16-7-8-22-23(10-16)32-15-31-22/h1-11,20-21,24,29H,12-15H2/t20-,21+,24+/m1/s1	C1[C@@H]2[C@@H]([C@@H](N2CC3=CC4=C(C=C3)OCO4)CO)C5=CC=CC=C5N1C(=O)C6=CN=CC=C6	C25H23N3O4	429.469	QWGDRFXXSCWPEX-DPLHUUCSSA-N				lincs	LSM-39432;	;formula	C25H23N3O4
chebi:81026				2-Hydroxymethylclavam		CRVXTEJTLQIKDI-XINAWCOVSA-N	143.14060	OC[C@H]1CN2[C@H](CC2=O)O1	C6H9NO3	InChI=1S/C6H9NO3/c8-3-4-2-7-5(9)1-6(7)10-4/h4,6,8H,1-3H2/t4-,6+/m1/s1		chebi:35992		cas	66036-39-3;	;kegg	C17357;	;formula	C6H9NO3
chebi:77826				mugineate(1-)		InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-1/t6-,7-,8-,9-/m0/s1	319.28840	O[C@@H](C[NH+]1CC[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O	C12H19N2O8	mugineate	GJRGEVKCJPPZIT-JBDRJPRFSA-M	(2S)-1-[(2S,3S)-3-carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl}-2-hydroxypropyl]azetidinium-2-carboxylate		chebi:35753		formula	C12H19N2O8
chebi:41400				ethyl \{(1S)-5-amino-1-[(5-\{4-[(2,3-dihydro-1H-inden-2-ylamino)carbonyl]benzyl\}-1,2,4-oxadiazol-3-yl)carbonyl]pentyl\}carbamate		[H]N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)OC([H])([H])C([H])([H])[H])C(=O)c1noc(n1)C([H])([H])c1c([H])c([H])c(c([H])c1[H])C(=O)N([H])C1([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2C1([H])[H]	519.59232	PWHBUXLKTXHYAP-QHCPKHFHSA-N	ETHYL {(1S)-5-AMINO-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]PENTYL}CARBAMATE	C28H33N5O5	ethyl [(1S)-5-amino-1-({5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl}carbonyl)pentyl]carbamate	InChI=1S/C28H33N5O5/c1-2-37-28(36)31-23(9-5-6-14-29)25(34)26-32-24(38-33-26)15-18-10-12-19(13-11-18)27(35)30-22-16-20-7-3-4-8-21(20)17-22/h3-4,7-8,10-13,22-23H,2,5-6,9,14-17,29H2,1H3,(H,30,35)(H,31,36)/t23-/m0/s1				pdbechem	C4A;	;formula	C28H33N5O5
chebi:104586				tetrahexadecanoyl cardiolipin		CL(64:0)	[C@H](OC(CCCCCCCCCCCCCCC)=O)(COP(OCC(COP(OC[C@H](OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O)(O)=O)O)(O)=O)COC(CCCCCCCCCCCCCCC)=O	Cardiolipin(64:0)	CL(1'-[16:0/16:0],3'-[16:0/16:0])	1,1',2,2'-tetrahexadecanoyl cardiolipin	tetrapalmitoyl cardiolipin	1353.849	1,1',2,2'-tetrapalmitoyl cardiolipin	GRTNLBQYBYZCCM-ULKDXPJMSA-N	Cardiolipin(16:0/16:0/16:0/16:0)	1',3'-bis[1,2-bis(hexadecanoyl)-sn-glycero-3-phospho]-sn-glycerol	InChI=1S/C73H142O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)83-63-68(89-72(77)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)65-87-91(79,80)85-61-67(74)62-86-92(81,82)88-66-69(90-73(78)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)64-84-71(76)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h67-69,74H,5-66H2,1-4H3,(H,79,80)(H,81,82)/t68-,69-/m1/s1	C73H142O17P2	(19R,31R)-22,25,28-trihydroxy-16,22,28,34-tetraoxo-17,21,23,27,29,33-hexaoxa-22lambda(5),28lambda(5)-diphosphanonatetracontane-19,31-diyl dihexadecanoate	CL(16:0/16:0/16:0/16:0)	cardiolipin (tetrahexadecanoyl, n-C16:0)		chebi:28494		reaxys	2321326;	;hmdb	HMDB56387;	;metacyc	CPD-12824;	;formula	C73H142O17P2;	;pmid	22817898
chebi:29096		chebi:18501	chebi:18864	chebi:10797		(1->2)-beta-D-fructan		(1,2-beta-D-fructosyl)m-1	(1,2-beta-D-fructosyl)m	(1,2-beta-D-fructosyl)n	1,2-beta-D-fructan	(1,2-beta-D-fructosyl)n+1		chebi:28796		kegg	C03321
chebi:63153				N-acetyl-D-mannosamine		N-acetylmannosamine	InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1	ManNAc	CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O	2-acetamido-2-deoxy-D-mannopyranose	221.20780	2-Acetamido-2-deoxy-D-mannose	OVRNDRQMDRJTHS-ZTVVOAFPSA-N	C8H15NO6		chebi:21601	chebi:16062		kegg	C00645;	;hmdb	HMDB01129;	;formula	C8H15NO6;	;cas	3615-17-6;	;pmid	24521460	24430654;	;knapsack	C00019583;	;reaxys	1115779
chebi:72443				tetramethylrosamine chloride		378.89500	[Cl-].CN(C)c1ccc2c(-c3ccccc3)c3ccc(cc3oc2c1)=[N+](C)C	6-(dimethylamino)-N,N-dimethyl-9-phenyl-3H-xanthen-3-iminium chloride	KXVADGBQPMPMIQ-UHFFFAOYSA-M	InChI=1S/C23H23N2O.ClH/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16;/h5-15H,1-4H3;1H/q+1;/p-1	C23H23ClN2O				reaxys	3923809;	;formula	C23H23ClN2O;	;pmid	2018489
chebi:105334				N-(3-chlorophenyl)-4-fluoro-3-(thiophen-2-ylmethylsulfamoyl)benzamide		InChI=1S/C18H14ClFN2O3S2/c19-13-3-1-4-14(10-13)22-18(23)12-6-7-16(20)17(9-12)27(24,25)21-11-15-5-2-8-26-15/h1-10,21H,11H2,(H,22,23)	C18H14ClFN2O3S2	424.900	YUKWDCNWSHYLAY-UHFFFAOYSA-N	C1=CC(=CC(=C1)Cl)NC(=O)C2=CC(=C(C=C2)F)S(=O)(=O)NCC3=CC=CS3		chebi:22702		lincs	LSM-16697;	;formula	C18H14ClFN2O3S2
chebi:105096				4-(3,4-dimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione		C20H20N2O2S	352.452	InChI=1S/C20H20N2O2S/c1-23-16-10-8-13(11-17(16)24-2)18-15-9-7-12-5-3-4-6-14(12)19(15)22-20(25)21-18/h3-6,8,10-11,18H,7,9H2,1-2H3,(H2,21,22,25)	UPWWMFGRFVAGGJ-UHFFFAOYSA-N	COC1=C(C=C(C=C1)C2C3=C(C4=CC=CC=C4CC3)NC(=S)N2)OC				lincs	LSM-16459;	;formula	C20H20N2O2S
chebi:114143				3-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		MYWSUSXCAZFZDP-VDZJOXJSSA-N	InChI=1S/C32H39N3O7S/c1-21-16-35(22(2)19-36)43(38,39)31-12-10-25(24-7-6-8-26(14-24)32(37)33(3)4)15-29(31)42-30(21)18-34(5)17-23-9-11-27-28(13-23)41-20-40-27/h6-15,21-22,30,36H,16-20H2,1-5H3/t21-,22+,30-/m1/s1	C32H39N3O7S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	609.735				lincs	LSM-25574;	;formula	C32H39N3O7S
chebi:4737				N-ethylphenylacetamide		Phenyl-essigsaeure-aethylamid	phenyl-acetic acid ethylamide	N-ethyl-2-phenylacetamide	Phenyl-N-ethylacetamide	CCNC(=O)Cc1ccccc1	QDHFDXDMKYJPSC-UHFFFAOYSA-N	InChI=1S/C10H13NO/c1-2-11-10(12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)	N-Ethylbenzeneacetamide	163.21630	ethyl phenylacetamide	C10H13NO	Phenylessigsaeure-aethylamid		chebi:29347		cas	5465-00-9;	;pmid	2916250	2003266	2815093;	;formula	C10H13NO;	;reaxys	2574404
chebi:39478				buta-1,3-diene		1,3-Butadien	C=CC=C	alpha,gamma-butadiene	C4H6	1,3-butadiene	KAKZBPTYRLMSJV-UHFFFAOYSA-N	buta-1,3-diene	bivinyl	54.09044	CH2=CH-CH=CH2	vinylethylene	Buta-1,3-dien	divinyl	InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2		chebi:39479		wikipedia	1\,3-Butadiene;	;beilstein	605258;	;kegg	C16450;	;hmdb	HMDB41792;	;formula	C4H6;	;gmelin	25198;	;cas	106-99-0;	;pmid	7520987	11018742	7859343	11397424;	;reaxys	605258
chebi:16168		chebi:20731	chebi:2200	chebi:12219		6-hydroxynicotinic acid		BLHCMGRVFXRYRN-UHFFFAOYSA-N	139.10884	C6H5NO3	6-Hydroxynicotinate	6-hydroxypyridine-3-carboxylic acid	OC(=O)c1ccc(O)nc1	InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)	6-Hydroxynicotinic acid				beilstein	115991;	;kegg	C01020;	;hmdb	HMDB02658;	;formula	C6H5NO3;	;cas	5006-66-6;	;pmid	22770225;	;knapsack	C00007415;	;reaxys	115991
chebi:107887				5-(4-methoxyphenyl)-N-propan-2-yl-3-isoxazolecarboxamide		OTTGQCPZINNXJF-UHFFFAOYSA-N	C14H16N2O3	CC(C)NC(=O)C1=NOC(=C1)C2=CC=C(C=C2)OC	260.289	InChI=1S/C14H16N2O3/c1-9(2)15-14(17)12-8-13(19-16-12)10-4-6-11(18-3)7-5-10/h4-9H,1-3H3,(H,15,17)		chebi:51683		lincs	LSM-19264;	;formula	C14H16N2O3
chebi:91770				2-methyl-1,1,4-trioxo-N-(2-pyridinyl)-3H-1$l^\{6\},2-benzothiazine-3-carboxamide		InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,13H,1H3,(H,16,17,20)	CN1C(C(=O)C2=CC=CC=C2S1(=O)=O)C(=O)NC3=CC=CC=N3	331.348	C15H13N3O4S	MNSCVRXKDINXEY-UHFFFAOYSA-N				lincs	LSM-1657;	;formula	C15H13N3O4S
chebi:60281				N(6),N(6)-dimethyladenine		163.17990	C7H9N5	6-(Dimethylamino)purine	BVIAOQMSVZHOJM-UHFFFAOYSA-N	CN(C)c1ncnc2[nH]cnc12	N(6)-dimethyladenine	N(6),N(6)-Dimethyladenine	N,N-dimethyl-1H-purin-6-amine	6-Dimethylaminopurine	6-Dimethyladenine	N,N-Dimethyl-6-aminopurine	InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)	N,N-dimethyl-9H-purin-6-amine	N,N-Dimethyladenine		chebi:32876		cas	938-55-6;	;beilstein	611068;	;pmid	323854;	;formula	C7H9N5
chebi:94291				2-(butan-2-yldisulfanyl)-1H-imidazole		188.316	CCC(C)SSC1=NC=CN1	C7H12N2S2	BPBPYQWMFCTCNG-UHFFFAOYSA-N	InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9)				lincs	LSM-4918;	;formula	C7H12N2S2
chebi:38661				disulfoton		Ethylthiometon	CCOP(=S)(OCC)SCCSCC	InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3	S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl dithiophosphate	O,O-Diethyl S-(2-ethylmercaptoethyl) dithiophosphate	O,O-Diethyl S-(2-(ethylthio)ethyl) dithiophosphate	C8H19O2PS3	Phosphorodithioic acid, O,O-diethyl S-(2-(ethylthio)ethyl) ester	DOFZAZXDOSGAJZ-UHFFFAOYSA-N	274.40702	O,O-diethyl S-[2-(ethylsulfanyl)ethyl] dithiophosphate				wikipedia	Disulfoton;	;cas	298-04-4;	;kegg	C18400;	;formula	C8H19O2PS3;	;beilstein	1709167;	;reaxys	1709167;	;pmid	22818267	22968680	23303564	15294458
chebi:127206				3-cyclohexyl-1-[[(2R,3S)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C25H40N4O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	AMJJCKBOWHOXQT-IXFSTUDKSA-N	460.610	InChI=1S/C25H40N4O4/c1-17-14-29(18(2)16-30)24(31)21-13-20(27(3)4)11-12-22(21)33-23(17)15-28(5)25(32)26-19-9-7-6-8-10-19/h11-13,17-19,23,30H,6-10,14-16H2,1-5H3,(H,26,32)/t17-,18+,23-/m0/s1		chebi:23665		lincs	LSM-38766;	;formula	C25H40N4O4
chebi:62805				isooctane		2,2,4-trimethylpentane	C8H18	CC(C)CC(C)(C)C	iso-octane	(CH3)2CHCH2C(CH3)3	Isobutyltrimethylmethane	NHTMVDHEPJAVLT-UHFFFAOYSA-N	InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3	114.22850		chebi:18310		wikipedia	Isooctane;	;beilstein	1696876;	;formula	C8H18;	;cas	540-84-1;	;pmid	23234386;	;reaxys	1696876
chebi:51801				ATTO 495-2		451.90046	InChI=1S/C21H25N3O2.ClHO4/c1-22(2)17-9-7-15-12-16-8-10-18(23(3)4)14-20(16)24(19(15)13-17)11-5-6-21(25)26;2-1(3,4)5/h7-10,12-14H,5-6,11H2,1-4H3;(H,2,3,4,5)	[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(O)=O)c2c1)N(C)C	10-(3-carboxypropyl)-3,6-bis(dimethylamino)acridinium perchlorate	KCYUESOHZRSRGP-UHFFFAOYSA-N	C21H26ClN3O6	ATTO 495 free acid		chebi:25384		formula	C21H26ClN3O6
chebi:75066				1-acyl-2-linoleoyl-sn-glycero-3-phosphoserine(1-)		1-acyl-2-(9Z,12Z)-octadecadienoylphosphatidylserine(1-)	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O	1-acyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphoserine(1-)	C25H42NO10PR	1-acyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-L-serine		chebi:57262		formula	C25H42NO10PR
chebi:65185				beta-D-Galp6S-(1->4)-beta-D-GlcpNAc		463.41200	C14H25NO14S	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	(6S)Galb1-4GlcNAcb	InChI=1S/C14H25NO14S/c1-4(17)15-7-9(19)12(5(2-16)27-13(7)22)29-14-11(21)10(20)8(18)6(28-14)3-26-30(23,24)25/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1	6-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	[6OSO3]Galbeta1-4GlcNAcbeta	XLASDIANDPHQMK-LODBTCKLSA-N	beta-D-Gal6S-(1->4)-beta-D-GlcNAc	2-acetamido-2-deoxy-4-O-(6-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranose	6-O-sulfo-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	(6S)Galbeta1-4GlcNAcbeta		chebi:37909		pmid	19443021	25568069;	;formula	C14H25NO14S
chebi:32915				cetylpyridinium chloride		C21H38ClN	cetylpyridinii chloridum	N-hexadecylpyridinium chloride	hexadecylpyridinium chloride	1-cetylpyridinium chloride	N-cetylpyridinium chloride	1-palmitylpyridinium chloride	chlorure de cetylpyridinium	339.98600	1-hexadecylpyridinium chloride	cetylpyridinium chloride anhydrous	InChI=1S/C21H38N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1	cetylpyridinium chloride	cloruro de cetilpiridinio	[Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1	YMKDRGPMQRFJGP-UHFFFAOYSA-M				beilstein	3578606;	;wikipedia	Cetylpyridinium_Chloride;	;gmelin	33016;	;formula	C21H38ClN;	;cas	123-03-5
chebi:109787				2-[(4-ethoxyphenyl)sulfonylamino]-N-(2-furanylmethyl)benzamide		400.450	C20H20N2O5S	ZBCZVYPNVVAGAO-UHFFFAOYSA-N	CCOC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NCC3=CC=CO3	InChI=1S/C20H20N2O5S/c1-2-26-15-9-11-17(12-10-15)28(24,25)22-19-8-4-3-7-18(19)20(23)21-14-16-6-5-13-27-16/h3-13,22H,2,14H2,1H3,(H,21,23)		chebi:35358		lincs	LSM-21215;	;formula	C20H20N2O5S
chebi:108645				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		KOOMWTSRVMNQAA-LZJCXSABSA-N	InChI=1S/C28H34N4O4/c1-18-16-32(19(2)17-33)27(34)14-21-13-22(11-12-25(21)36-26(18)15-29-3)30-28(35)31-24-10-6-8-20-7-4-5-9-23(20)24/h4-13,18-19,26,29,33H,14-17H2,1-3H3,(H2,30,31,35)/t18-,19-,26+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CNC)[C@@H](C)CO	490.595	C28H34N4O4				lincs	LSM-20044;	;formula	C28H34N4O4
chebi:79213				alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide		N-acetyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1<->1')-ceramide	O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)CO)O)[H])C(O)=O	N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	1023.895	ganglioside GD3(NeuAc-NeuAc)	Neu5Acalpha2-8Neu5Acalpha2-3Galbeta1-4Glc-Cer	C38H61N3O29R2	alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	II(3)NeuAc2-LacCer	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	GD3(NeuAc-NeuAc)	Ganglioside GD3		chebi:36544		pmid	3170507	8631981;	;formula	C38H61N3O29R2
chebi:105575				2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]-N-(2-thiazolyl)acetamide		CC1=CC=C(C=C1)N2C(=O)C3=C(CCS3)N=C2SCC(=O)NC4=NC=CS4	InChI=1S/C18H16N4O2S3/c1-11-2-4-12(5-3-11)22-16(24)15-13(6-8-25-15)20-18(22)27-10-14(23)21-17-19-7-9-26-17/h2-5,7,9H,6,8,10H2,1H3,(H,19,21,23)	C18H16N4O2S3	416.544	QSHZHMOHJRVJFA-UHFFFAOYSA-N				lincs	LSM-16938;	;formula	C18H16N4O2S3
chebi:93303				N-hydroxy-2-phenylacetamide		InChI=1S/C8H9NO2/c10-8(9-11)6-7-4-2-1-3-5-7/h1-5,11H,6H2,(H,9,10)	151.163	C8H9NO2	FPOQLQZHRCEVOT-UHFFFAOYSA-N	C1=CC=C(C=C1)CC(=O)NO		chebi:22160		lincs	LSM-3659;	;formula	C8H9NO2
chebi:65242				sodium chlorate		[Na+].[O-]Cl(=O)=O	YZHUMGUJCQRKBT-UHFFFAOYSA-M	sodium chlorate	Chloric acid, sodium salt	Chlorsaure	ClNaO3	Chlorate de sodium	Chlorate salt of sodium	InChI=1S/ClHO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1	106.44100				wikipedia	Sodium_chlorate;	;kegg	C18765;	;formula	ClNaO3;	;cas	7775-09-9;	;pmid	22366135	22205670;	;reaxys	11332523
chebi:79243				(3R,11R)-3,11-dihydroxylauric acid		(R,R)-3,11-dihydroxydodecanoic acid	(R,R)-3,11-dihydroxylauric acid	232.31660	C[C@@H](O)CCCCCCC[C@@H](O)CC(O)=O	InChI=1S/C12H24O4/c1-10(13)7-5-3-2-4-6-8-11(14)9-12(15)16/h10-11,13-14H,2-9H2,1H3,(H,15,16)/t10-,11-/m1/s1	(3R,11R)-3,11-dihydroxydodecanoic acid	VKFCFBZYXIQAIJ-GHMZBOCLSA-N	C12H24O4		chebi:61355	chebi:78954	chebi:59554	chebi:35972		formula	C12H24O4
chebi:70657				(2S)-5-hydroxy-7-methoxy-6,8-dimethylflavanone		(2S)-5-hydroxy-7-methoxy-6,8-dimethyl-2-phenyl-2,3-dihydro-4H-chromen-4-one	InChI=1S/C18H18O4/c1-10-16(20)15-13(19)9-14(12-7-5-4-6-8-12)22-18(15)11(2)17(10)21-3/h4-8,14,20H,9H2,1-3H3/t14-/m0/s1	298.33310	C18H18O4	KZNAGLGLKRUIPD-AWEZNQCLSA-N	COc1c(C)c(O)c2C(=O)C[C@H](Oc2c1C)c1ccccc1		chebi:38738	chebi:38748		pmid	20886838;	;formula	C18H18O4;	;reaxys	90681
chebi:110374				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C21H28N2O6/c1-27-11-20(26)23-13-4-5-17-15(6-13)16-7-14(28-18(10-24)21(16)29-17)8-19(25)22-9-12-2-3-12/h4-6,12,14,16,18,21,24H,2-3,7-11H2,1H3,(H,22,25)(H,23,26)/t14-,16-,18+,21+/m0/s1	C21H28N2O6	404.458	IMUPCUMLIPIWQW-XYPVVTQSSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4CC4				lincs	LSM-21823;	;formula	C21H28N2O6
chebi:89083				PC(20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z))		PC(20:2n6/18:4n3)	PC aa C38:6	GPCho(20:2/18:4)	PC(20:2/18:4)	C46H80NO8P	DMULDNPMYQMFAE-YCAHXJLUSA-N	1-Eicosadienoyl-2-stearidonoyl-sn-glycero-3-phosphocholine	Lecithin	InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,24,29,31,44H,6-8,10,12-13,18-19,23,25-28,30,32-43H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,24-21-,31-29-/t44-/m1/s1	Phosphatidylcholine(38:6)	806.105	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(20:2/18:4)	Phosphatidylcholine(20:2n6/18:4n3)	GPCho(20:2w6/18:4w3)	GPCho(38:6)	Phosphatidylcholine(20:2w6/18:4w3)	PC(38:6)	PC(20:2w6/18:4w3)	(2-{[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(20:2n6/18:4n3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08339;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H80NO8P;	;pmid	24023812
chebi:107253				2-[[(1-butyl-2-benzimidazolyl)amino]methyl]phenol		C18H21N3O	SERVSPLCWYKOOP-UHFFFAOYSA-N	InChI=1S/C18H21N3O/c1-2-3-12-21-16-10-6-5-9-15(16)20-18(21)19-13-14-8-4-7-11-17(14)22/h4-11,22H,2-3,12-13H2,1H3,(H,19,20)	295.380	CCCCN1C2=CC=CC=C2N=C1NCC3=CC=CC=C3O				lincs	LSM-18607;	;formula	C18H21N3O
chebi:94234				N-tert-butyl-1-[[5-[2-(2-ethoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide		C24H33N3O5S	VSMRBBRDFDTHJF-UHFFFAOYSA-N	475.603	InChI=1S/C24H33N3O5S/c1-6-31-20-10-8-7-9-18(20)11-12-21-22(17(2)26-32-21)33(29,30)27-15-13-19(14-16-27)23(28)25-24(3,4)5/h7-12,19H,6,13-16H2,1-5H3,(H,25,28)	CCOC1=CC=CC=C1C=CC2=C(C(=NO2)C)S(=O)(=O)N3CCC(CC3)C(=O)NC(C)(C)C		chebi:48592		lincs	LSM-4857;	;formula	C24H33N3O5S
chebi:83244				N-(2-hydroxyhexanoyl)sphingosine		N-(2-hydroxy-hexanoyl)-sphing-4-enine	InChI=1S/C24H47NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-22(27)21(20-26)25-24(29)23(28)18-6-4-2/h17,19,21-23,26-28H,3-16,18,20H2,1-2H3,(H,25,29)/b19-17+/t21-,22+,23?/m0/s1	FEGZDPQHPXJRTR-HFYDYZBHSA-N	N-(2-hydroxyhexanoyl)sphing-4-enine	N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxyhexanamide	C24H47NO4	413.63430	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)C(O)CCCC		chebi:16456		pmid	8713090	8603914;	;formula	C24H47NO4
chebi:126839				[(1S,2aS,8bS)-2-[(4-methoxyphenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol		COC1=CC=C(C=C1)CN2[C@@H]3CNC4=CC=CC=C4[C@@H]3[C@H]2CO	310.391	InChI=1S/C19H22N2O2/c1-23-14-8-6-13(7-9-14)11-21-17-10-20-16-5-3-2-4-15(16)19(17)18(21)12-22/h2-9,17-20,22H,10-12H2,1H3/t17-,18-,19+/m1/s1	UXXSKSIMPYZVFE-QRVBRYPASA-N	C19H22N2O2				lincs	LSM-38402;	;formula	C19H22N2O2
chebi:94035				(2R,3R,4R,5S,6R)-5-[[(2R,3R,4R,5S,6R)-5-[[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]-2-oxanyl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-(hydroxymethyl)oxane-2,3,4-triol		XUFXOAAUWZOOIT-SXARVLRPSA-N	C25H43NO18	645.606	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO	InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1				lincs	LSM-4631;	;formula	C25H43NO18
chebi:123964				(2S,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one		JZJOOCXSIIDRTR-PBFPGSCMSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CNC)[C@H](C)CO	C18H29N3O3	335.442	InChI=1S/C18H29N3O3/c1-12-10-21(13(2)11-22)18(23)15-8-14(20(4)5)6-7-16(15)24-17(12)9-19-3/h6-8,12-13,17,19,22H,9-11H2,1-5H3/t12-,13-,17-/m1/s1		chebi:23665		lincs	LSM-35406;	;formula	C18H29N3O3
chebi:107498				1-(2,5-dimethoxyphenyl)-3-phenylthiourea		COC1=CC(=C(C=C1)OC)NC(=S)NC2=CC=CC=C2	C15H16N2O2S	DYIPNXQBWVUFEX-UHFFFAOYSA-N	InChI=1S/C15H16N2O2S/c1-18-12-8-9-14(19-2)13(10-12)17-15(20)16-11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,16,17,20)	288.366				lincs	LSM-18853;	;formula	C15H16N2O2S
chebi:21313				L-glutamyl ester		L-glutamyl esters		chebi:46874		formula	
chebi:129624				N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4CCCCC4)[C@@H](C)CO	C27H40N2O5S	BAVJOCCOTRWQAG-RLSLOFABSA-N	504.684	InChI=1S/C27H40N2O5S/c1-19-16-29(20(2)18-30)35(32,33)26-14-13-23(21-9-7-8-10-21)15-24(26)34-25(19)17-28(3)27(31)22-11-5-4-6-12-22/h9,13-15,19-20,22,25,30H,4-8,10-12,16-18H2,1-3H3/t19-,20-,25-/m0/s1		chebi:35618		lincs	LSM-41175;	;formula	C27H40N2O5S
chebi:93390				[2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate		LGWGRZMOWLHHDN-UHFFFAOYSA-N	InChI=1S/C22H31N3O7S/c1-33(30,31)20-8-7-18(15-19(20)25(28)29)22(27)32-16-21(26)24-13-11-23(12-14-24)10-9-17-5-3-2-4-6-17/h7-8,15,17H,2-6,9-14,16H2,1H3	C22H31N3O7S	CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)N2CCN(CC2)CCC3CCCCC3)[N+](=O)[O-]	481.564		chebi:25553		lincs	LSM-3774;	;formula	C22H31N3O7S
chebi:107206				2-(1,3-dimethyl-2,6-dioxo-7-purinyl)-N'-[2-(2-ethoxyphenoxy)-1-oxoethyl]acetohydrazide		430.415	InChI=1S/C19H22N6O6/c1-4-30-12-7-5-6-8-13(12)31-10-15(27)22-21-14(26)9-25-11-20-17-16(25)18(28)24(3)19(29)23(17)2/h5-8,11H,4,9-10H2,1-3H3,(H,21,26)(H,22,27)	HITLLWUXFLNTQH-UHFFFAOYSA-N	C19H22N6O6	CCOC1=CC=CC=C1OCC(=O)NNC(=O)CN2C=NC3=C2C(=O)N(C(=O)N3C)C				lincs	LSM-18560;	;formula	C19H22N6O6
chebi:112976				N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-2-thiophenecarboxamide		C18H18N2O2S	326.414	UGPXTGBCBIMAAQ-UHFFFAOYSA-N	InChI=1S/C18H18N2O2S/c1-11-8-14-10-13(17(21)20-15(14)9-12(11)2)5-6-19-18(22)16-4-3-7-23-16/h3-4,7-10H,5-6H2,1-2H3,(H,19,22)(H,20,21)	CC1=C(C=C2C(=C1)C=C(C(=O)N2)CCNC(=O)C3=CC=CS3)C				lincs	LSM-24386;	;formula	C18H18N2O2S
chebi:113987				LSM-25419		C30H40N4O4	HITOKJYCRKZWGL-VHFRWLAGSA-N	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)NC3CCCCC3)C=CC4=CC=CC=C4)[C@H](C)CO	InChI=1S/C30H40N4O4/c1-21-18-34(22(2)20-35)29(36)26-16-24(15-14-23-10-6-4-7-11-23)17-31-28(26)38-27(21)19-33(3)30(37)32-25-12-8-5-9-13-25/h4,6-7,10-11,14-17,21-22,25,27,35H,5,8-9,12-13,18-20H2,1-3H3,(H,32,37)/t21-,22-,27-/m1/s1	520.664				lincs	LSM-25419;	;formula	C30H40N4O4
chebi:39471				1,2,4-thiadiazole		InChI=1S/C2H2N2S/c1-3-2-5-4-1/h1-2H	YGTAZGSLCXNBQL-UHFFFAOYSA-N	86.11676	c1ncsn1	1,2,4-thiadiazole	C2H2N2S		chebi:39467		beilstein	104770;	;cas	288-92-6;	;gmelin	600663;	;formula	C2H2N2S
chebi:123169				2-thiophen-2-yl-2,3-dihydro-1H-quinazolin-4-one		C12H10N2OS	InChI=1S/C12H10N2OS/c15-12-8-4-1-2-5-9(8)13-11(14-12)10-6-3-7-16-10/h1-7,11,13H,(H,14,15)	230.287	ZYBQITBKNGCUHV-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=O)NC(N2)C3=CC=CS3				lincs	LSM-34611;	;formula	C12H10N2OS
chebi:100094				LSM-11473		VOTKEIORIBNPMA-SBZVUBOMSA-N	600.730	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4C#N)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C33H36N4O5S/c1-22-18-37(23(2)20-38)33(39)32-31(27-14-8-9-15-28(27)36(32)4)26-13-7-5-12-25(26)21-42-29(22)19-35(3)43(40,41)30-16-10-6-11-24(30)17-34/h5-16,22-23,29,38H,18-21H2,1-4H3/t22-,23-,29+/m0/s1	C33H36N4O5S		chebi:46867		lincs	LSM-11473;	;formula	C33H36N4O5S
chebi:113042				N-propan-2-yl-3-(trifluoromethyl)benzamide		231.215	C11H12F3NO	InChI=1S/C11H12F3NO/c1-7(2)15-10(16)8-4-3-5-9(6-8)11(12,13)14/h3-7H,1-2H3,(H,15,16)	SBYDPANTRXQTOZ-UHFFFAOYSA-N	CC(C)NC(=O)C1=CC(=CC=C1)C(F)(F)F				lincs	LSM-24452;	;formula	C11H12F3NO
chebi:112321				N-(2-ethylphenyl)-2-methoxy-5-methylbenzenesulfonamide		CCC1=CC=CC=C1NS(=O)(=O)C2=C(C=CC(=C2)C)OC	305.394	XOPCFHWIZXGNSU-UHFFFAOYSA-N	InChI=1S/C16H19NO3S/c1-4-13-7-5-6-8-14(13)17-21(18,19)16-11-12(2)9-10-15(16)20-3/h5-11,17H,4H2,1-3H3	C16H19NO3S		chebi:35358		lincs	LSM-23733;	;formula	C16H19NO3S
chebi:59296				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc		InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1	human blood group H type 1 trisaccharide	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	H type I epitope	Fuca1-2Galb1-3GlcNAcb	529.48960	alphaLFuc(1-2)betaDGal(1-3)betaDGlcNAc	C20H35NO15	Fucalpha1-2Galbeta1-3GlcNAcbeta	H type I	MGSDFCKWGHNUSM-QVPNGJTFSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	globo-H	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose		chebi:62259		beilstein	5784996;	;drugbank	DB04679;	;pmid	8737251	2093727	7510273	10992504	19874068	25568069	17386027	19443021;	;formula	C20H35NO15;	;reaxys	5784996
chebi:96539				N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide		539.645	ZKVMCHGVVVSISB-DYLHXGEVSA-N	InChI=1S/C28H33N3O6S/c1-19-16-31(20(2)18-32)38(34,35)27-12-11-21(23-9-5-6-10-24(23)36-4)14-25(27)37-26(19)17-30(3)28(33)22-8-7-13-29-15-22/h5-15,19-20,26,32H,16-18H2,1-4H3/t19-,20-,26-/m0/s1	C28H33N3O6S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)C(=O)C4=CN=CC=C4)[C@@H](C)CO		chebi:25529		lincs	LSM-7918;	;formula	C28H33N3O6S
chebi:101180				N-[(2R,3S,6S)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-pyridinecarboxamide		InChI=1S/C18H23N3O4/c22-11-16-15(21-18(24)13-5-7-19-8-6-13)4-3-14(25-16)9-17(23)20-10-12-1-2-12/h3-8,12,14-16,22H,1-2,9-11H2,(H,20,23)(H,21,24)/t14-,15+,16+/m1/s1	345.394	C18H23N3O4	C1CC1CNC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CC=NC=C3	UGRHUCUWEJLITN-PMPSAXMXSA-N		chebi:25529		lincs	LSM-12549;	;formula	C18H23N3O4
chebi:87628				16beta-hydroxyestrone		(16beta)-3,16-dihydroxyestra-1,3,5(10)-trien-17-one	16-Hydroxyestrone	16beta-Hydroxyestrone	C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2(C(=O)[C@H]1O)C)[H])[H])[H]	16beta-hydroxyestrone	WPOCIZJTELRQMF-LFRCEIEQSA-N	3,16beta-dihydroxy-estra-1,3,5(10)-trien-17-one	286.366	C18H22O3	InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18+/m1/s1	3,16-Dihydroxyestra-1,3,5(10)-trien-17-one	3,16beta-dihydroxyestra-1,3,5(10)-trien-17-one		chebi:19168		hmdb	HMDB00313;	;formula	C18H22O3;	;lipid_maps_instance	LMST02010046;	;cas	966-06-3;	;pmid	12865317;	;reaxys	3214336
chebi:35880				diphosphane		diphosphine	biphosphine	[H]P([H])P([H])[H]	diphosphane	VURFVHCLMJOLKN-UHFFFAOYSA-N	P2H4	InChI=1S/H4P2/c1-2/h1-2H2	H4P2	65.97928				cas	13445-50-6;	;wikipedia	Diphosphane;	;reaxys	13729060;	;formula	H4P2
chebi:105076				2-(3,4-dimethoxyphenyl)-N-[[1-(4-nitrophenyl)-2-pyrrolyl]methylideneamino]acetamide		COC1=C(C=C(C=C1)CC(=O)NN=CC2=CC=CN2C3=CC=C(C=C3)[N+](=O)[O-])OC	WHQVUQZVIMLTTA-UHFFFAOYSA-N	InChI=1S/C21H20N4O5/c1-29-19-10-5-15(12-20(19)30-2)13-21(26)23-22-14-18-4-3-11-24(18)16-6-8-17(9-7-16)25(27)28/h3-12,14H,13H2,1-2H3,(H,23,26)	C21H20N4O5	408.408				lincs	LSM-16439;	;formula	C21H20N4O5
chebi:32239				Tocopheryl nicotinate		C35H53NO3	MSCCTZZBYHQMQJ-AZAGJHQNSA-N	Tocopheryl nicotinate	InChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/m1/s1	535.802	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)c3cccnc3)c(C)c(C)c2O1	dl-alpha-Tocopherol nicotinate				cas	51898-34-1;	;kegg	D01530	C12981;	;formula	C35H53NO3
chebi:59884				XDP(3-)		C10H11N4O12P2	xanthosine 5'-diphosphate	YMOPVQQBWLGDOD-UUOKFMHZSA-K	5'-O-[(phosphonatooxy)phosphinato]xanthosine	InChI=1S/C10H14N4O12P2/c15-5-3(1-24-28(22,23)26-27(19,20)21)25-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H2,19,20,21)(H2,12,13,17,18)/p-3/t3-,5-,6-,9-/m1/s1	XDP	XDP trianion	xanthosine 5' diphosphate(3--)	441.16150	O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O				beilstein	4283676;	;formula	C10H11N4O12P2
chebi:74168				D-ribono-1,4-lactone		D-(+)-ribonic acid gamma-lactone	148.11400	D-ribono-gamma-lactone	D-Ribonolactone	(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one	C5H8O5	ribono-gamma-lactone	D-Ribono-gamma-lactone	ribonolactone	D-(+)-Ribonic acid gamma-lactone	OC[C@H]1OC(=O)[C@H](O)[C@@H]1O	InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4-/m1/s1	D-ribonic acid-1,4-lactone	D-ribono-1,4-lactone	D-Ribopentono-1,4-lactone	CUOKHACJLGPRHD-BXXZVTAOSA-N		chebi:37434	chebi:22950		cas	5336-08-3;	;hmdb	HMDB01900;	;metacyc	CPD-13413;	;formula	C5H8O5;	;reaxys	82057
chebi:42400				1-(5-amino-1,3,4-thiadiazol-2-yl)-1,1-difluoromethanesulfonamide		C3H4F2N4O2S2	230.21843	1-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1,1-DIFLUOROMETHANESULFONAMIDE	1-(5-amino-1,3,4-thiadiazol-2-yl)-1,1-difluoromethanesulfonamide		chebi:35358		pdbechem	FF3;	;formula	C3H4F2N4O2S2
chebi:113884				N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide		490.614	InChI=1S/C25H34N2O6S/c1-6-25(29)26(4)15-23-17(2)14-27(18(3)16-28)34(30,31)24-12-9-20(13-22(24)33-23)19-7-10-21(32-5)11-8-19/h7-13,17-18,23,28H,6,14-16H2,1-5H3/t17-,18-,23+/m1/s1	C25H34N2O6S	JVFXTLNLNPGAHH-PNCHPQGNSA-N	CCC(=O)N(C)C[C@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=C(C=C3)OC)[C@H](C)CO)C		chebi:51683		lincs	LSM-25316;	;formula	C25H34N2O6S
chebi:111606				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		C33H40N4O6	InChI=1S/C33H40N4O6/c1-21-18-37(22(2)20-38)32(40)26-11-7-13-28(34-31(39)24-14-16-42-17-15-24)30(26)43-29(21)19-36(3)33(41)35-27-12-6-9-23-8-4-5-10-25(23)27/h4-13,21-22,24,29,38H,14-20H2,1-3H3,(H,34,39)(H,35,41)/t21-,22-,29-/m1/s1	588.695	XPBUGQRVLIPCFW-IEOSBIPESA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO				lincs	LSM-23020;	;formula	C33H40N4O6
chebi:15702		chebi:26870	chebi:9452		terephthalic acid		KKEYFWRCBNTPAC-UHFFFAOYSA-N	InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)	terephthalic acid	166.13084	C8H6O4	Terephthalic acid	1,4-Benzenedicarboxylic acid	OC(=O)c1ccc(cc1)C(O)=O	para-benzenedicarboxylic acid	p-benzenedicarboxylic acid	benzene-1,4-dicarboxylic acid	TPA		chebi:26094		wikipedia	Terephthalic_acid;	;beilstein	1909333;	;kegg	C06337;	;hmdb	HMDB02428;	;gmelin	50561;	;formula	C8H6O4;	;cas	100-21-0;	;metacyc	TEREPHTHALATE;	;pmid	24527803	24101250	24473302;	;reaxys	1909333
chebi:6123				ketanserin		395.42680	3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}quinazoline-2,4(1H,3H)-dione	FPCCSQOGAWCVBH-UHFFFAOYSA-N	ketanserinum	3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1H-quinazoline-2,4-dione	ketanserine	Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=O)[nH]c2ccccc2c1=O	InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)	Ketanserin	C22H22FN3O3	ketanserina	ketanserin		chebi:76224		wikipedia	Ketanserin;	;beilstein	4913068;	;lincs	LSM-3092;	;kegg	D02363	C07464;	;formula	C22H22FN3O3;	;cas	74050-98-9;	;patent	US4335127	EP13612;	;pmid	11110040	20825390	19058975	22091605	18950618	8583787	2678304	18574455;	;reaxys	4913068
chebi:28884		chebi:22164	chebi:7331		N-phenylacetamide		acetanil	FZERHIULMFGESH-UHFFFAOYSA-N	Acetanilide	N-acetylaminobenzene	CC(=O)Nc1ccccc1	N-Acetylarylamine	Acetanilid	135.16320	N-Phenylacetamide	N-phenylacetamide	InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)	acetic acid anilide	acetamidobenzene	C8H9NO		chebi:13248	chebi:22160		wikipedia	N-Phenylacetamide;	;beilstein	606468;	;kegg	C07565;	;formula	C8H9NO;	;gmelin	82833;	;um-bbd_compid	c0657;	;cas	103-84-4;	;reaxys	606468;	;pmid	23862058
chebi:60032				undecaprenyldiphosphonato-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine(3-)		undecaprenyldiphospho-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine	N-[(4R)-4-({N-[(2R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-({[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}oxy)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]-L-alanyl}amino)-4-carboxylatobutanoyl]-6-azaniumyl-L-norleucyl-N-[(1R)-1-carboxylatoethyl]-D-alaninamide	InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-3/b58-32+,59-34+,60-36-,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78-,79-,86-/m1/s1	1670.01360	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O	C86H140N7O21P2	SULOOAFLXMQJSF-OGDYFQGPSA-K				formula	C86H140N7O21P2
chebi:117489				2-[(1R,3S,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C1CC1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	C25H28FN3O5	InChI=1S/C25H28FN3O5/c26-19-3-1-2-4-20(19)29-25(32)28-15-7-8-21-17(9-15)18-10-16(33-22(13-30)24(18)34-21)11-23(31)27-12-14-5-6-14/h1-4,7-9,14,16,18,22,24,30H,5-6,10-13H2,(H,27,31)(H2,28,29,32)/t16-,18+,22+,24-/m0/s1	HFXZOAOZNJYYEY-YAFQURIPSA-N	469.506				lincs	LSM-28938;	;formula	C25H28FN3O5
chebi:112905				4-(2-methylphenoxy)-6-phenylfuro[2,3-d]pyrimidine		CC1=CC=CC=C1OC2=NC=NC3=C2C=C(O3)C4=CC=CC=C4	InChI=1S/C19H14N2O2/c1-13-7-5-6-10-16(13)22-18-15-11-17(14-8-3-2-4-9-14)23-19(15)21-12-20-18/h2-12H,1H3	ATKPLDDGMIKJMB-UHFFFAOYSA-N	C19H14N2O2	302.327		chebi:35618		lincs	LSM-24315;	;formula	C19H14N2O2
chebi:83110				(2R)-2,6-dimethylheptyl hydrogen sulfate		InChI=1S/C9H20O4S/c1-8(2)5-4-6-9(3)7-13-14(10,11)12/h8-9H,4-7H2,1-3H3,(H,10,11,12)/t9-/m1/s1	C9H20O4S	LICTUMJMBMBMQH-SECBINFHSA-N	(2R)-2,6-dimethylheptyl hydrogen sulfate	CC(C)CCC[C@@H](C)COS(O)(=O)=O	224.31800		chebi:83108		formula	C9H20O4S
chebi:83125				desferricoprogen		C35H56N6O13	InChI=1S/C35H56N6O13/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43/h20-22,27-29,42-43,51-53H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48)/b23-20+,24-21+,25-22+/t27-,28-,29-/m0/s1	768.85150	CC(=O)N[C@@H](CCCN(O)C(=O)\\C=C(/C)CCO)C(=O)OCC\\C(C)=C\\C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)\\C=C(/C)CCO)NC1=O	(3E)-5-(hydroxy{3-[(2S,5S)-5-(3-{hydroxy[(2E)-5-hydroxy-3-methylpent-2-enoyl]amino}propyl)-3,6-dioxopiperazin-2-yl]propyl}amino)-3-methyl-5-oxopent-3-en-1-yl N(2)-acetyl-N(5)-hydroxy-N(5)-[(2E)-5-hydroxy-3-methylpent-2-enoyl]-L-ornithinate	AKLLFACZGZTMGS-FCRFISLRSA-N		chebi:33308	chebi:15734	chebi:24650	chebi:65061	chebi:22160		reaxys	21959939;	;formula	C35H56N6O13
chebi:48203				aldehydo-D-fucose		aldehydo-D-fucose	PNNNRSAQSRJVSB-DPYQTVNSSA-N	[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O	(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanal	164.15648	C6H12O5	InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m1/s1		chebi:28847	chebi:48205		cas	3615-37-0;	;beilstein	1723320;	;formula	C6H12O5
chebi:36701				1-thio-sn-glycero-3-phosphocholine		1-thio-sn-glycero-3-phosphocholines		chebi:36313		formula	
chebi:97820				1-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-phenoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-3-propan-2-ylurea		491.602	URVFCIGKBRHLNA-MZYLBHOOSA-N	InChI=1S/C24H33N3O6S/c1-17(2)26-24(29)25-15-14-20-10-13-22(23(16-28)33-20)27-34(30,31)21-11-8-19(9-12-21)32-18-6-4-3-5-7-18/h3-9,11-12,17,20,22-23,27-28H,10,13-16H2,1-2H3,(H2,25,26,29)/t20-,22-,23+/m1/s1	C24H33N3O6S	CC(C)NC(=O)NCC[C@H]1CC[C@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3		chebi:35618		lincs	LSM-9199;	;formula	C24H33N3O6S
chebi:106020				3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]-4-quinazolinone		329.396	CCN1C(=NC2=CC=CC=C2C1=O)C=CC3=C(NC4=CC=CC=C43)C	C21H19N3O	InChI=1S/C21H19N3O/c1-3-24-20(23-19-11-7-5-9-17(19)21(24)25)13-12-15-14(2)22-18-10-6-4-8-16(15)18/h4-13,22H,3H2,1-2H3	IOWRYAAXGNIWOH-UHFFFAOYSA-N				lincs	LSM-17381;	;formula	C21H19N3O
chebi:59207				(S)-carprofen		(S)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid	(S)-2-(6-chloro-9H-carbazol-2-yl)-propionic acid	C15H12ClNO2	C[C@H](C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21	PUXBGTOOZJQSKH-QMMMGPOBSA-N	(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid	(+)-carprofen	273.71400	InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/t8-/m0/s1	(S)-(+)-carprofen	(S)-6-chloro-alpha-methylcarbazole-2-acetic acid		chebi:364453		beilstein	6571973;	;reaxys	6571973;	;formula	C15H12ClNO2
chebi:47442				5-chloro-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}-1H-indole-2-sulfonamide		[H]N([C@]1([H])C(=O)N(C([H])([H])C1([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])C([H])([H])[H])S(=O)(=O)c1c([H])c2c([H])c(Cl)c([H])c([H])c2n1[H]	5-chloro-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1H-indole-2-sulfonamide	BHNMMFGOJRIAEZ-LRDDRELGSA-N	454.92858	5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-SULFONAMIDE	InChI=1S/C19H23ClN4O5S/c1-12(18(25)23-6-8-29-9-7-23)24-5-4-16(19(24)26)22-30(27,28)17-11-13-10-14(20)2-3-15(13)21-17/h2-3,10-12,16,21-22H,4-9H2,1H3/t12-,16-/m0/s1	C19H23ClN4O5S		chebi:35358	chebi:74223		pdbechem	GSQ;	;formula	C19H23ClN4O5S
chebi:98880				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[(1-oxo-2-pyridin-4-ylethyl)amino]ethyl]-3-oxanyl]cyclobutanecarboxamide		375.463	C20H29N3O4	InChI=1S/C20H29N3O4/c24-13-18-17(23-20(26)15-2-1-3-15)5-4-16(27-18)8-11-22-19(25)12-14-6-9-21-10-7-14/h6-7,9-10,15-18,24H,1-5,8,11-13H2,(H,22,25)(H,23,26)/t16-,17+,18+/m1/s1	C1CC(C1)C(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)CC3=CC=NC=C3	CZXCLXHYAUMTPI-SQNIBIBYSA-N				lincs	LSM-10259;	;formula	C20H29N3O4
chebi:123036				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C25H29N3O5	451.516	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=NC=C5	RDOSCOXXMIXCDB-NROSNUSPSA-N	InChI=1S/C25H29N3O5/c29-14-22-24-20(11-18(32-22)12-23(30)27-13-15-6-8-26-9-7-15)19-10-17(4-5-21(19)33-24)28-25(31)16-2-1-3-16/h4-10,16,18,20,22,24,29H,1-3,11-14H2,(H,27,30)(H,28,31)/t18-,20-,22+,24+/m1/s1				lincs	LSM-34479;	;formula	C25H29N3O5
chebi:32056				Procaterol hydrochloride		Lontermin	AEQDBKHAAWUCMT-UHFFFAOYSA-N	Procaterol hydrochloride	Cl.CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12	326.819	C16H22N2O3.HCl	InChI=1S/C16H22N2O3.ClH/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15;/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20);1H				cas	59828-07-8;	;kegg	D02404	C13235;	;formula	C16H22N2O3.HCl
chebi:115556				4-chloro-N-[3-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1-imidazolidinyl]benzamide		NVISMUCUSDUQFO-UHFFFAOYSA-N	C25H20ClFN4O4S	InChI=1S/C25H20ClFN4O4S/c1-35-20-12-8-18(9-13-20)28-22(32)14-21-24(34)30(19-10-6-17(27)7-11-19)25(36)31(21)29-23(33)15-2-4-16(26)5-3-15/h2-13,21H,14H2,1H3,(H,28,32)(H,29,33)	COC1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=S)N2NC(=O)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)F	526.969				lincs	LSM-27013;	;formula	C25H20ClFN4O4S
chebi:114849				1-(2-hydroxyethyl)-4-[1]benzopyrano[3,4-d]triazolone		QZQOQRVWBXBSOT-UHFFFAOYSA-N	InChI=1S/C11H9N3O3/c15-6-5-14-10-7-3-1-2-4-8(7)17-11(16)9(10)12-13-14/h1-4,15H,5-6H2	231.208	C11H9N3O3	C1=CC=C2C(=C1)C3=C(C(=O)O2)N=NN3CCO				lincs	LSM-26311;	;formula	C11H9N3O3
chebi:55321				octyltrimethylammonium ion		trimethyloctylammonium ion	N,N,N-trimethyloctan-1-aminium	octyltrimethylammonium cation	octyltrimethylammonium	InChI=1S/C11H26N/c1-5-6-7-8-9-10-11-12(2,3)4/h5-11H2,1-4H3/q+1	CCCCCCCC[N+](C)(C)C	N,N,N-trimethyl-1-octanaminium	trimethyl-n-octylammonium	C11H26N	HTKPDYSCAPSXIR-UHFFFAOYSA-N	172.33080	Trimethyloctylammonium		chebi:35267		beilstein	1744608;	;cas	15461-38-8;	;pmid	11787003;	;formula	C11H26N;	;reaxys	1744608
chebi:98				(S)-linalool		(+)-Linalool	CDOSHBSSFJOMGT-SNVBAGLBSA-N	CC(C)=CCC[C@](C)(O)C=C	(3S)-Linalool	(S)-3,7-dimethyl-1,6-octadien-3-ol	InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1	(3S)-3,7-dimethylocta-1,6-dien-3-ol	(S)-linalool	154.24932	C10H18O	(3S)-3,7-dimethyl-1,6-octadien-3-ol	(S)-Linalol	(S)-(+)-Linalool		chebi:17580		cas	126-90-9;	;beilstein	1721486;	;kegg	C11389;	;knapsack	C00010301;	;formula	C10H18O
chebi:104100				1-(2,6-dimethyl-4-morpholinyl)-3-(3,5-dimethylphenoxy)-2-propanol		RBTQZJCHJLPEED-UHFFFAOYSA-N	C17H27NO3	293.402	InChI=1S/C17H27NO3/c1-12-5-13(2)7-17(6-12)20-11-16(19)10-18-8-14(3)21-15(4)9-18/h5-7,14-16,19H,8-11H2,1-4H3	CC1CN(CC(O1)C)CC(COC2=CC(=CC(=C2)C)C)O		chebi:35618		lincs	LSM-15458;	;formula	C17H27NO3
chebi:103910				N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5-nitro-2-furancarboxamide		VDBQQWBAIAAYEY-UHFFFAOYSA-N	C18H18N4O6S	CN(C)CCCN(C1=NC2=CC3=C(C=C2S1)OCO3)C(=O)C4=CC=C(O4)[N+](=O)[O-]	418.426	InChI=1S/C18H18N4O6S/c1-20(2)6-3-7-21(17(23)12-4-5-16(28-12)22(24)25)18-19-11-8-13-14(27-10-26-13)9-15(11)29-18/h4-5,8-9H,3,6-7,10H2,1-2H3				lincs	LSM-15263;	;formula	C18H18N4O6S
chebi:78142				fatty alcohol 24:0		C24H50O	354.65320	fatty alcohol 24:0	O[*]		chebi:24026		formula	C24H50O
chebi:34322				3,3-Difluoro-5alpha-androstan-17beta-yl acetate		InChI=1S/C21H32F2O2/c1-13(24)25-18-7-6-16-15-5-4-14-12-21(22,23)11-10-19(14,2)17(15)8-9-20(16,18)3/h14-18H,4-12H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1	C21H32F2O2	BUIQHUBDLNDWCY-RBZZARIASA-N	CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(F)(F)CC[C@]4(C)[C@H]3CC[C@]12C	354.475	3,3-Difluoroandrostane-17-ol acetate	3,3-Difluoro-5alpha-androstan-17beta-yl acetate				cas	1827-75-4;	;kegg	C14477;	;formula	C21H32F2O2
chebi:114667				3,5-dimethyl-4-[[(5-phenyl-3-thiazolo[2,3-c][1,2,4]triazolyl)thio]methyl]isoxazole		WJBUHJLXIFDVAR-UHFFFAOYSA-N	CC1=C(C(=NO1)C)CSC2=NN=C3N2C(=CS3)C4=CC=CC=C4	C16H14N4OS2	342.441	InChI=1S/C16H14N4OS2/c1-10-13(11(2)21-19-10)8-22-15-17-18-16-20(15)14(9-23-16)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3				lincs	LSM-26129;	;formula	C16H14N4OS2
chebi:112592				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		509.621	IZYFSJYDPLTURU-KGVIQGDOSA-N	InChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)9-6-10-28-19(12-24-25-28)16-34-22(17)14-26(3)35(31,32)21-8-5-7-20(11-21)33-4/h5,7-8,11-12,17-18,22,29H,6,9-10,13-16H2,1-4H3/t17-,18+,22-/m1/s1	C23H35N5O6S	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)[C@@H](C)CO		chebi:24995		lincs	LSM-24002;	;formula	C23H35N5O6S
chebi:116319				3-methyl-N-(1-propyl-3-pyrazolo[3,4-b]quinolinyl)butanamide		310.394	InChI=1S/C18H22N4O/c1-4-9-22-18-14(11-13-7-5-6-8-15(13)19-18)17(21-22)20-16(23)10-12(2)3/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,21,23)	GEVOPYRQBDFURJ-UHFFFAOYSA-N	CCCN1C2=NC3=CC=CC=C3C=C2C(=N1)NC(=O)CC(C)C	C18H22N4O				lincs	LSM-27773;	;formula	C18H22N4O
chebi:113757				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		593.736	InChI=1S/C32H39N3O6S/c1-22-10-13-28(14-11-22)42(39,40)34(4)20-30-23(2)19-35(24(3)21-36)32(38)18-26-17-27(12-15-29(26)41-30)33-31(37)16-25-8-6-5-7-9-25/h5-15,17,23-24,30,36H,16,18-21H2,1-4H3,(H,33,37)/t23-,24+,30+/m1/s1	C32H39N3O6S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@@H](C)CO	JFKKEIVDTMFBMW-QEGDFHJFSA-N		chebi:35358		lincs	LSM-25189;	;formula	C32H39N3O6S
chebi:105304				2-chloro-N-[4-(2-furanyl)but-3-en-2-ylideneamino]benzamide		CC(=NNC(=O)C1=CC=CC=C1Cl)C=CC2=CC=CO2	288.729	C15H13ClN2O2	InChI=1S/C15H13ClN2O2/c1-11(8-9-12-5-4-10-20-12)17-18-15(19)13-6-2-3-7-14(13)16/h2-10H,1H3,(H,18,19)	TYURSFSDLASZDN-UHFFFAOYSA-N				lincs	LSM-16667;	;formula	C15H13ClN2O2
chebi:78781				(6S)-6-hydroxyheptanoic acid		(S)-6-hydroxyheptanoic acid	UBIZMIFHVVCVEJ-LURJTMIESA-N	146.18430	InChI=1S/C7H14O3/c1-6(8)4-2-3-5-7(9)10/h6,8H,2-5H2,1H3,(H,9,10)/t6-/m0/s1	C[C@H](O)CCCCC(O)=O	(6S)-6-hydroxyheptanoic acid	C7H14O3		chebi:78774		reaxys	5241078;	;formula	C7H14O3
chebi:88671				PI(18:3(6Z,9Z,12Z)/18:1(9Z))		Phosphatidylinositol(18:3w6/18:1w9)	C45H79O13P	PIno(18:3/18:1)	1-g-Linolenoyl-2-oleoyl-sn-glycero-3-phosphoinositol	PI(18:3w6/18:1w9)	PIno(18:3w6/18:1w9)	XPAIWNCWEZBRLN-HWUJAIKYSA-N	InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,37,40-45,48-52H,3-10,12,14-16,21-22,24,26-36H2,1-2H3,(H,53,54)/b13-11-,19-17-,20-18-,25-23-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	859.076	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])(O)=O	Phosphatidylinositol(18:3/18:1)	PI(18:3/18:1)	1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	1-gamma-Linolenoyl-2-oleoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(18:3n6/18:1n9)	PIno(18:3n6/18:1n9)	Phosphatidylinositol(36:4)	PIno(36:4)	PI(36:4)	[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(18:3n6/18:1n9)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09860;	;metacyc	Phosphatidylinositols;	;formula	C45H79O13P;	;pmid	20671299
chebi:126417				N'-(2-aminophenyl)-N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		649.865	GJYWPGQZJRIMRE-TVMHKENRSA-N	C37H55N5O5	InChI=1S/C37H55N5O5/c1-26-22-42(27(2)25-43)37(46)21-29-20-30(18-19-33(29)47-34(26)24-41(3)23-28-12-6-4-7-13-28)39-35(44)16-8-5-9-17-36(45)40-32-15-11-10-14-31(32)38/h10-11,14-15,18-20,26-28,34,43H,4-9,12-13,16-17,21-25,38H2,1-3H3,(H,39,44)(H,40,45)/t26-,27-,34-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO				lincs	LSM-37982;	;formula	C37H55N5O5
chebi:115283				N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C23H35N3O5	InChI=1S/C23H35N3O5/c1-7-8-22(28)24-18-9-10-20-19(11-18)23(29)25(5)13-21(30-6)15(2)12-26(17(4)27)16(3)14-31-20/h9-11,15-16,21H,7-8,12-14H2,1-6H3,(H,24,28)/t15-,16+,21+/m1/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C	ADNFOFPYARHFIV-XFQAVAEZSA-N	433.542		chebi:24995		lincs	LSM-26740;	;formula	C23H35N3O5
chebi:52020				6-decylubiquinone		VMEGFMNVSYVVOM-UHFFFAOYSA-N	2,3-Dmdb	6-Decylubiquinone	C19H30O4	InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3	Decylubiquinone	6-decylubiquinone	2,3-Dimethoxy-5-methyl-6-decyl-1,4-benzoquinone	2-decyl-5,6-dimethoxy-3-methyl-1,4-benzoquinone	Decyl-ubiquinone	CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O	322.43910		chebi:132124		cas	55486-00-5;	;beilstein	5070396;	;pdbechem	DCQ;	;kegg	C15494;	;formula	C19H30O4
chebi:70544				Pimelotide D		SKISMDCNTKLSHQ-ANMDRQOYSA-N	C32H44O11	InChI=1S/C32H44O11/c1-15(2)30-22(37-18(5)34)17(4)31-20-23-28(14-33,38-23)25(35)32-21(31)19(27(6,41-32)40-26(32)36)16(3)12-10-8-7-9-11-13-29(42-30,43-31)39-24(20)30/h16-17,19-25,33,35H,1,7-14H2,2-6H3/t16-,17+,19+,20-,21-,22+,23-,24+,25+,27-,28-,29?,30-,31+,32-/m0/s1	604.68520	[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)[C@@H](OC(C)=O)[C@@]6(O5)C(C)=C)[C@@]31[H]		chebi:25106		pmid	21049973;	;formula	C32H44O11
chebi:51820				ATTO 590		ATTO 590 free acid	C37H39ClN2O9		chebi:35692		formula	C37H39ClN2O9
chebi:28810		chebi:2045	chebi:23175	chebi:23174		cholest-5-ene		5-Cholestene	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	C27H46	370.65414	InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h12,19-20,22-25H,6-11,13-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1	cholest-5-ene	DTGDZMYNKLTSKC-HKQCOZBKSA-N	Cholest-5-ene				beilstein	3209687;	;cas	570-74-1;	;kegg	C05416;	;formula	C27H46
chebi:79105				icas#18		C[C@H](CCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12	10R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-undecanoic acid	DSMPUNNKYCFRLT-RBYKYKMOSA-N	475.57450	C26H37NO7	(10R)-10-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}undecanoic acid	InChI=1S/C26H37NO7/c1-17(11-7-5-3-4-6-8-14-24(29)30)32-26-22(28)15-23(18(2)33-26)34-25(31)20-16-27-21-13-10-9-12-19(20)21/h9-10,12-13,16-18,22-23,26-28H,3-8,11,14-15H2,1-2H3,(H,29,30)/t17-,18+,22-,23-,26-/m1/s1		chebi:79024	chebi:25384		smid	icas%2318%0D;	;cas	1355683-05-4;	;pmid	22239548;	;formula	C26H37NO7;	;reaxys	22233481
chebi:90893				(-)-bursehernin		(3R-trans)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]dihydro-2(3H)-furanone	(-)-bursehernin	IYBDDRJHJMFFBB-JKSUJKDBSA-N	bursehernin	(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxybenzyl)dihydrofuran-2(3H)-one	C21H22O6	C([C@@H]1[C@H](COC1=O)CC2=CC=C3OCOC3=C2)C4=CC=C(OC)C(=C4)OC	370.397	(R,R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxybenzyl)dihydrofuran-2(3H)-one	InChI=1S/C21H22O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+/m0/s1		chebi:35618	chebi:22950		cba	464313;	;formula	C21H22O6;	;cas	40456-51-7;	;reaxys	3596448;	;pmid	14987061	26130043	7843329	24242108	19329133	10230514	18680297	26359402;	;knapsack	C00036847;	;metacyc	CPD-17599
chebi:133741				(E)-dodec-2-enal		trans-dodec-2-enal	trans-2-dodecenal	C12H22O	eryngial	(2E)-dodec-2-enal	(E)-dodec-2-en-1-al	(2E)-dodecenal	(E)-2-dodecen-1-al	182.303	InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3/b11-10+	SSNZFFBDIMUILS-ZHACJKMWSA-N	C(CCCCCCCC)/C=C/C=O		chebi:84588	chebi:17176		agr	IND500604868	IND600802502	IND44119408;	;hmdb	HMDB31020;	;formula	C12H22O;	;cas	20407-84-5;	;patent	EP0282940;	;pmid	25870012	26667677	25619643	14194100	24243612	6483572	15612802	15012807	15161192	24139239	21062639
chebi:64934				3-dehydro-4-carboxyzymosterol(1-)		(5alpha)-4-carboxycholesta-8,24-dien-3-one	HJQQRBBWPSGDGS-UEZNEYGDSA-M	(5alpha)-3-oxocholesta-8,24-diene-4-carboxylate	425.62330	[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2C([O-])=O	4-carboxy-5alpha-cholesta-8(9),24-dien-3-one	InChI=1S/C28H42O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23,25H,6,8-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,25?,27-,28-/m1/s1	C28H41O3	3-oxo-5alpha-cholesta-8,24-diene-4-carboxylate	3-dehydro-4-carboxylatozymosterol		chebi:50160		formula	C28H41O3
chebi:122933				N-[(1S,3S,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		418.484	C22H30N2O6	DXZPRIFIKXELJX-WRGRXTPVSA-N	CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4CCOCC4	InChI=1S/C22H30N2O6/c1-24(2)20(26)11-15-10-17-16-9-14(23-22(27)13-5-7-28-8-6-13)3-4-18(16)30-21(17)19(12-25)29-15/h3-4,9,13,15,17,19,21,25H,5-8,10-12H2,1-2H3,(H,23,27)/t15-,17-,19-,21+/m0/s1				lincs	LSM-34376;	;formula	C22H30N2O6
chebi:108192				3-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid		InChI=1S/C21H22N4O4S/c1-3-25-18(12-29-17-9-4-6-14(2)10-17)23-24-21(25)30-13-19(26)22-16-8-5-7-15(11-16)20(27)28/h4-11H,3,12-13H2,1-2H3,(H,22,26)(H,27,28)	C21H22N4O4S	CCN1C(=NN=C1SCC(=O)NC2=CC=CC(=C2)C(=O)O)COC3=CC=CC(=C3)C	426.491	FFNMJQUQMUHELR-UHFFFAOYSA-N		chebi:48470		lincs	LSM-19569;	;formula	C21H22N4O4S
chebi:130579				(1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		341.380	CN1C[C@@H]2[C@@H]([C@@H](N2C(=O)NC3=CC(=CC=C3)F)CO)C4=CC=CC=C41	InChI=1S/C19H20FN3O2/c1-22-10-16-18(14-7-2-3-8-15(14)22)17(11-24)23(16)19(25)21-13-6-4-5-12(20)9-13/h2-9,16-18,24H,10-11H2,1H3,(H,21,25)/t16-,17+,18+/m1/s1	UMCOQTBLKYTTJM-SQNIBIBYSA-N	C19H20FN3O2				lincs	LSM-42128;	;formula	C19H20FN3O2
chebi:25280				methylbenzoic acid		methylbenzoic acids		chebi:22723		formula	
chebi:104655				1-[[(3R,9R,10S)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		RSKGZFLSRBPJST-INVAMZEASA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	InChI=1S/C33H55N5O6/c1-22(2)34-33(42)37(6)20-30-23(3)19-38(24(4)21-39)31(40)28-18-27(36-32(41)35-26-13-8-7-9-14-26)15-16-29(28)44-25(5)12-10-11-17-43-30/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,34,42)(H2,35,36,41)/t23-,24-,25+,30-/m0/s1	C33H55N5O6	617.821		chebi:24995		lincs	LSM-16018;	;formula	C33H55N5O6
chebi:130504				(6S,7R,8R)-4-[(2-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C28H23FN2O3	454.493	InChI=1S/C28H23FN2O3/c29-23-9-5-4-8-22(23)28(34)30-16-24-27(25(18-32)31(24)26(33)17-30)21-14-12-20(13-15-21)11-10-19-6-2-1-3-7-19/h1-9,12-15,24-25,27,32H,16-18H2/t24-,25+,27-/m1/s1	C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5	JVSILEAOSOYGNI-CMTIAEDTSA-N				lincs	LSM-42053;	;formula	C28H23FN2O3
chebi:48500				tert-butoxycarbonyl anhydride		DYHSDKLCOJIUFX-UHFFFAOYSA-N	Boc2O	CC(C)(C)OC(=O)OC(=O)OC(C)(C)C	di-tert-butyl dicarbonate	C10H18O5	Di(tert-butyl) carbonate	BOC-anhydride	218.24692	bis(tert-butoxycarbonyl)oxide	InChI=1S/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3				beilstein	1911173;	;cas	24424-99-5;	;formula	C10H18O5
chebi:40989				(1S,7S)-7-amino-7-methyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carbaldehyde		DBXOZYHJFAKQPU-CBAPKCEASA-N	197.23442	[H]N([H])[C@@]1(C(=O)N2[N@](C([H])([H])C([H])([H])[C@@]2([H])C([H])=O)C([H])([H])C1([H])[H])C([H])([H])[H]	C9H15N3O2	InChI=1S/C9H15N3O2/c1-9(10)3-5-11-4-2-7(6-13)12(11)8(9)14/h6-7H,2-5,10H2,1H3/t7-,9-/m0/s1	(1S,7S)-7-amino-7-methyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carbaldehyde		chebi:17478		pdbechem	BCY;	;formula	C9H15N3O2
chebi:125560				4-[(1R)-2-(dimethylamino)-1-hydroxyethyl]benzene-1,2-diol		C10H15NO3	CN(C)C[C@@H](C1=CC(=C(C=C1)O)O)O	RLATYNCITHOLTJ-JTQLQIEISA-N	InChI=1S/C10H15NO3/c1-11(2)6-10(14)7-3-4-8(12)9(13)5-7/h3-5,10,12-14H,6H2,1-2H3/t10-/m0/s1	197.231				lincs	LSM-37086;	;formula	C10H15NO3
chebi:81752				Pyrazosulfuron-ethyl		C14H18N6O7S	414.39400	CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1	InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)	BGNQYGRXEXDAIQ-UHFFFAOYSA-N				cas	93697-74-6;	;kegg	C18444;	;formula	C14H18N6O7S
chebi:35465				(Z)-hexadec-7-enoic acid		CCCCCCCC\\C=C/CCCCCC(O)=O	C16H30O2	PJHOFUXBXJNUAC-KTKRTIGZSA-N	hypogeic acid	7-hexadecenoic acid	(Z)-7-hexadecenoic acid	16:1 cis7	254.40820	(7Z)-hexadec-7-enoic acid	C16:1(n=9)	InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18)/b10-9-		chebi:24548		beilstein	1909930;	;cas	2416-19-5;	;pmid	14641595	20218500;	;formula	C16H30O2
chebi:104394				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C24H34N4O5S	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3	490.618	VKVFXZDQZTZVBL-IUKKYPGJSA-N	InChI=1S/C24H34N4O5S/c1-17-13-28(14-20-8-6-7-11-25-20)18(2)16-33-22-12-19(26-34(5,30)31)9-10-21(22)24(29)27(3)15-23(17)32-4/h6-12,17-18,23,26H,13-16H2,1-5H3/t17-,18-,23+/m0/s1		chebi:24995		lincs	LSM-15758;	;formula	C24H34N4O5S
chebi:74557				Lys-Glu		L-Lys-L-Glu	C11H21N3O5	UGTZHPSKYRIGRJ-YUMQZZPRSA-N	L-lysyl-L-glutamic acid	275.30150	InChI=1S/C11H21N3O5/c12-6-2-1-3-7(13)10(17)14-8(11(18)19)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1	Lysyl-Glutamate	NCCCC[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O	KE	Peptide vilon	lysylglutamic acid		chebi:46761		cas	45234-02-4;	;hmdb	HMDB28950;	;reaxys	1729400;	;formula	C11H21N3O5
chebi:71525				7,8-dimethylisoalloxazine-10-carbaldehyde		10-formyl-7,8-dimethylisoalloxazine	flavin-10-carbaldehyde	InChI=1S/C13H10N4O3/c1-6-3-8-9(4-7(6)2)17(5-18)11-10(14-8)12(19)16-13(20)15-11/h3-5H,1-2H3,(H,16,19,20)	NNFAAJXZYIZSDJ-UHFFFAOYSA-N	10-formylflavin	flavin-10-carboxaldehyde	[H]C(=O)n1c2cc(C)c(C)cc2nc2c1nc(=O)[nH]c2=O	7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridine-10(2H)-carbaldehyde	C13H10N4O3	270.24350		chebi:30527		pmid	9506942;	;formula	C13H10N4O3
chebi:111575				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C24H34N4O5S	490.618	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	InChI=1S/C24H34N4O5S/c1-17-13-28(18(2)16-29)24(30)12-20-11-21(26-34(4,31)32)5-6-22(20)33-23(17)15-27(3)14-19-7-9-25-10-8-19/h5-11,17-18,23,26,29H,12-16H2,1-4H3/t17-,18+,23-/m0/s1	ZIGDOLRJGHLEBT-IXFSTUDKSA-N		chebi:35358		lincs	LSM-22989;	;formula	C24H34N4O5S
chebi:111564				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC=CC=C3)[C@@H](C)CO	C27H38N4O4	NCIZYGIVVKAPIW-SKPFHBQLSA-N	482.616	InChI=1S/C27H38N4O4/c1-18(2)28-27(34)29-23-13-9-12-22-25(23)35-24(16-30(5)15-21-10-7-6-8-11-21)19(3)14-31(26(22)33)20(4)17-32/h6-13,18-20,24,32H,14-17H2,1-5H3,(H2,28,29,34)/t19-,20-,24-/m0/s1				lincs	LSM-22978;	;formula	C27H38N4O4
chebi:49141				2-deoxy-2-fluoro-D-galactopyranose		2-deoxy-2-fluoro-D-galactopyranose	OC[C@H]1OC(O)[C@H](F)[C@@H](O)[C@H]1O	182.14694	InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6?/m1/s1	C6H11FO5	ZCXUVYAZINUVJD-GASJEMHNSA-N		chebi:49140		beilstein	1364006;	;formula	C6H11FO5
chebi:105682				3-(2,5-dimethyl-3-furanyl)-5,6-diphenyl-1,2,4-triazine		UJALZUWGULLIEZ-UHFFFAOYSA-N	327.380	InChI=1S/C21H17N3O/c1-14-13-18(15(2)25-14)21-22-19(16-9-5-3-6-10-16)20(23-24-21)17-11-7-4-8-12-17/h3-13H,1-2H3	C21H17N3O	CC1=CC(=C(O1)C)C2=NC(=C(N=N2)C3=CC=CC=C3)C4=CC=CC=C4				lincs	LSM-17045;	;formula	C21H17N3O
chebi:109244				N-(2-methyl-1,3-benzothiazol-6-yl)-2-furancarboxamide		CC1=NC2=C(S1)C=C(C=C2)NC(=O)C3=CC=CO3	C13H10N2O2S	InChI=1S/C13H10N2O2S/c1-8-14-10-5-4-9(7-12(10)18-8)15-13(16)11-3-2-6-17-11/h2-7H,1H3,(H,15,16)	258.297	OSGDREQHDAWRMM-UHFFFAOYSA-N				lincs	LSM-20641;	;formula	C13H10N2O2S
chebi:38650				2,3-dimethylbutyric acid		alpha,beta-dimethylbutanoic acid	C6H12O2	CC(C)C(C)C(O)=O	InChI=1S/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)	2,3-dimethylbutanoic acid	2,3-methylbutanoic acid	116.15828	XFOASZQZPWEJAA-UHFFFAOYSA-N	2,3-dimethylbutyric acid		chebi:38648		cas	14287-61-7;	;beilstein	1098615;	;formula	C6H12O2
chebi:59619				6-P-[beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)]-beta-D-Galp-(1->4)-alpha-D-Manp		908.69820	beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-6-O-phosphono-beta-D-galactosyl-(1->4)-alpha-D-mannose	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)O[C@@H]5CO)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	PO(4)-6-[beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)]-beta-D-Galp-(1->4)-alpha-D-Manp	QLIPZPQDQLCALD-UTVNXLNESA-N	beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-6-O-phosphono-beta-D-galactopyranosyl-(1->4)-alpha-D-mannopyranose	InChI=1S/C30H53O29P/c31-1-6-11(35)15(39)18(42)27(52-6)57-23-12(36)7(2-32)53-28(19(23)43)58-24-13(37)8(3-33)54-29(20(24)44)59-25-14(38)10(5-50-60(47,48)49)55-30(21(25)45)56-22-9(4-34)51-26(46)17(41)16(22)40/h6-46H,1-5H2,(H2,47,48,49)/t6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16-,17+,18-,19-,20-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+/m1/s1	6-P-[beta-D-Gal-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->3)]-beta-D-Gal-(1->4)-alpha-D-Man	C30H53O29P				pmid	7808469;	;formula	C30H53O29P
chebi:115456				6-bromo-N-[2-(dimethylamino)ethyl]-2-oxo-1-benzopyran-3-carboxamide		C14H15BrN2O3	339.185	CN(C)CCNC(=O)C1=CC2=C(C=CC(=C2)Br)OC1=O	InChI=1S/C14H15BrN2O3/c1-17(2)6-5-16-13(18)11-8-9-7-10(15)3-4-12(9)20-14(11)19/h3-4,7-8H,5-6H2,1-2H3,(H,16,18)	WNWMIKOZXLLSAK-UHFFFAOYSA-N				lincs	LSM-26913;	;formula	C14H15BrN2O3
chebi:113019				N-(2-fluorophenyl)-2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5-pyrimido[4,5-d]pyrimidinyl]thio]acetamide		CN1C2=C(C(=NC(=N2)C3=CC=CC=C3F)SCC(=O)NC4=CC=CC=C4F)C(=O)N(C1=O)C	InChI=1S/C22H17F2N5O3S/c1-28-19-17(21(31)29(2)22(28)32)20(27-18(26-19)12-7-3-4-8-13(12)23)33-11-16(30)25-15-10-6-5-9-14(15)24/h3-10H,11H2,1-2H3,(H,25,30)	469.466	C22H17F2N5O3S	FYPQJYNLIRLFPZ-UHFFFAOYSA-N		chebi:13248		lincs	LSM-24429;	;formula	C22H17F2N5O3S
chebi:128895				N-[[(3R,9S,10R)-16-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C35H53N5O7/c1-22-19-40(23(2)21-41)34(43)29-18-28(36-35(44)37-32-25(4)38-47-26(32)5)15-16-30(29)46-24(3)12-10-11-17-45-31(22)20-39(6)33(42)27-13-8-7-9-14-27/h15-16,18,22-24,27,31,41H,7-14,17,19-21H2,1-6H3,(H2,36,37,44)/t22-,23+,24-,31-/m1/s1	FHADXZSABCGRQM-UMLQYNHOSA-N	C35H53N5O7	655.826	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4		chebi:24995		lincs	LSM-40447;	;formula	C35H53N5O7
chebi:5179				Frutinone A		O=c1oc2ccccc2c2oc3ccccc3c(=O)c12	C16H8O4	RFWULRHBGYKEEZ-UHFFFAOYSA-N	InChI=1S/C16H8O4/c17-14-9-5-1-3-7-11(9)19-15-10-6-2-4-8-12(10)20-16(18)13(14)15/h1-8H	264.233	Frutinone A				cas	38210-27-4;	;kegg	C09008;	;knapsack	C00002429;	;formula	C16H8O4
chebi:41378				dodecyltrimethylammonium ion		n-Dodecyltrimethylammonium	DODECANE-TRIMETHYLAMINE	CCCCCCCCCCCC[N+](C)(C)C	InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1	Dodecyltrimethylammonium	N,N,N-Trimethyl-1-dodecanaminium	dodecyltrimethylammonium ion	C15H34N	Dotac compound	dodecyl-trimethyl-azanium	VICYBMUVWHJEFT-UHFFFAOYSA-N	228.43720	N,N,N-trimethyldodecan-1-aminium		chebi:35267		cas	10182-91-9;	;pdbechem	CAT;	;formula	C15H34N;	;beilstein	1758517;	;drugbank	DB02779;	;pmid	24405384	23347998;	;reaxys	1758517
chebi:121912				4-[(6,7-diethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(3-methoxypropyl)-1-cyclohexanecarboxamide		C24H35N3O6	CCOC1=C(C=C2C(=C1)C(=O)N(C(=O)N2)CC3CCC(CC3)C(=O)NCCCOC)OCC	UGZXEPWCTNRJAS-UHFFFAOYSA-N	InChI=1S/C24H35N3O6/c1-4-32-20-13-18-19(14-21(20)33-5-2)26-24(30)27(23(18)29)15-16-7-9-17(10-8-16)22(28)25-11-6-12-31-3/h13-14,16-17H,4-12,15H2,1-3H3,(H,25,28)(H,26,30)	461.552				lincs	LSM-33355;	;formula	C24H35N3O6
chebi:46442		chebi:46439	chebi:10617		vanadate(3-)		ortho-Vanadate	[O-][V]([O-])([O-])=O	LSGOVYNHVSXFFJ-UHFFFAOYSA-N	VANADATE ION	tetraoxovanadate(V)	VO4(3-)	orthovanadate	InChI=1S/4O.V/q;3*-1;	114.93910	tetraoxovanadate(3-)	O4V	[VO4](3-)	tetraoxidovanadate(3-)	vanadate				wikipedia	Vanadate;	;pdbechem	VO4;	;kegg	C11627;	;formula	O4V	114.93910;	;gmelin	2106;	;cas	14333-18-7;	;come	MOL000160;	;pmid	2959372	16529963	12151384	16921521	19689775;	;molbase	48
chebi:126308				1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[[(1-naphthalenylamino)-oxomethyl]amino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C41H48F3N5O6/c1-26-23-49(27(2)25-50)38(51)34-22-32(45-39(52)47-35-14-9-12-29-11-5-6-13-33(29)35)19-20-36(34)55-28(3)10-7-8-21-54-37(26)24-48(4)40(53)46-31-17-15-30(16-18-31)41(42,43)44/h5-6,9,11-20,22,26-28,37,50H,7-8,10,21,23-25H2,1-4H3,(H,46,53)(H2,45,47,52)/t26-,27+,28-,37-/m0/s1	NWLXXCWQRNKJOL-KMWYLJRQSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C(=O)NC5=CC=C(C=C5)C(F)(F)F	763.846	C41H48F3N5O6		chebi:24995		lincs	LSM-37874;	;formula	C41H48F3N5O6
chebi:88924				PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:0)		GPCho(20:5w3/18:0)	Phosphatidylcholine(20:5w3/18:0)	Phosphatidylcholine(38:5)	Lecithin	Phosphatidylcholine(20:5/18:0)	808.121	Phosphatidylcholine(20:5n3/18:0)	GPCho(38:5)	PC(38:5)	1-Eicosapentaenoyl-2-stearoyl-sn-glycero-3-phosphocholine	C46H82NO8P	GPCho(20:5n3/18:0)	PC(20:5w3/18:0)	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,30,32,44H,6-7,9,11-13,15,17-19,21,23-24,27-29,31,33-43H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,32-30-/t44-/m1/s1	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	(2-{[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(20:5/18:0)	PC aa C38:5	JKDOKILDEIEPFZ-LGPFJNBISA-N	PC(20:5n3/18:0)	PC(20:5/18:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08497;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO8P;	;pmid	24023812
chebi:98832				N-[(2S,3S)-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]benzamide		InChI=1S/C25H34N2O5/c1-18(13-27(19(2)16-28)25(29)21-8-6-5-7-9-21)24(30-4)15-26(3)14-20-10-11-22-23(12-20)32-17-31-22/h5-12,18-19,24,28H,13-17H2,1-4H3/t18-,19-,24+/m0/s1	RDQYWFNTQPCNSM-AXHZCLLHSA-N	C[C@@H](CN([C@@H](C)CO)C(=O)C1=CC=CC=C1)[C@@H](CN(C)CC2=CC3=C(C=C2)OCO3)OC	C25H34N2O5	442.549				lincs	LSM-10211;	;formula	C25H34N2O5
chebi:129224				(2S)-2-[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		YIDCJSIMEGPZQS-GJYPPUQNSA-N	409.545	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CNC)[C@@H](C)CO	C20H31N3O4S	InChI=1S/C20H31N3O4S/c1-15-13-23(16(2)14-24)28(25,26)20-9-8-17(7-6-10-22(4)5)11-18(20)27-19(15)12-21-3/h8-9,11,15-16,19,21,24H,10,12-14H2,1-5H3/t15-,16+,19+/m1/s1		chebi:35618		lincs	LSM-40775;	;formula	C20H31N3O4S
chebi:79290				(3R)-3,18-dihydroxystearic acid		(3R)-3,18-dihydroxyoctadecanoic acid	WDMZPXGZMRNVCD-QGZVFWFLSA-N	C18H36O4	InChI=1S/C18H36O4/c19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17(20)16-18(21)22/h17,19-20H,1-16H2,(H,21,22)/t17-/m1/s1	316.47600	OCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O		chebi:15904	chebi:61355	chebi:10615	chebi:35972		formula	C18H36O4
chebi:28226		chebi:10289	chebi:22420		alpha-L-arabinose 1-phosphate		ILXHFXFPPZGENN-KLVWXMOXSA-N	1-O-phosphono-alpha-L-arabinopyranose	alpha-L-Arabinose 1-phosphate	InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5-/m0/s1	230.10980	O[C@H]1CO[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O	C5H11O8P	alpha-L-arabinopyranose 1-(dihydrogen phosphate)		chebi:35423		kegg	C06239;	;formula	C5H11O8P
chebi:101357				LSM-12721		InChI=1S/C29H39N3O4/c1-20-16-32(21(2)18-33)28(34)25-13-8-7-12-24(25)23-11-6-5-10-22(23)19-36-27(20)17-31(4)29(35)26-14-9-15-30(26)3/h5-8,10-13,20-21,26-27,33H,9,14-19H2,1-4H3/t20-,21-,26+,27-/m1/s1	C29H39N3O4	PIMBJQHAALXIRA-VFOOCMBXSA-N	493.639	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H]4CCCN4C)[C@H](C)CO				lincs	LSM-12721;	;formula	C29H39N3O4
chebi:111219				2-[(4-chlorophenyl)methoxy]-6-methoxybenzonitrile		InChI=1S/C15H12ClNO2/c1-18-14-3-2-4-15(13(14)9-17)19-10-11-5-7-12(16)8-6-11/h2-8H,10H2,1H3	273.715	C15H12ClNO2	COC1=C(C(=CC=C1)OCC2=CC=C(C=C2)Cl)C#N	GOYLMWYDYSHDDL-UHFFFAOYSA-N		chebi:18379		lincs	LSM-22675;	;formula	C15H12ClNO2
chebi:31940				Oxabolone cipionate		Oxabolone cipionate	C26H38O4				cas	1254-35-9;	;kegg	D01149;	;formula	C26H38O4
chebi:117540				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C24H32N2O5	InChI=1S/C24H32N2O5/c27-14-21-24-19(12-17(30-21)13-23(29)26-8-2-1-3-9-26)18-11-16(6-7-20(18)31-24)25-22(28)10-15-4-5-15/h6-7,11,15,17,19,21,24,27H,1-5,8-10,12-14H2,(H,25,28)/t17-,19+,21-,24-/m0/s1	428.522	C1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	LQLAETCVZWZFIB-PMSBSAKUSA-N				lincs	LSM-28989;	;formula	C24H32N2O5
chebi:110447				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		449.476	IEHAYHWJNYCLRG-HIUUTZCYSA-N	COC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)O	InChI=1S/C21H23NO8S/c1-28-13-3-5-15(6-4-13)31(26,27)22-12-2-7-18-16(8-12)17-9-14(10-20(24)25)29-19(11-23)21(17)30-18/h2-8,14,17,19,21-23H,9-11H2,1H3,(H,24,25)/t14-,17-,19-,21+/m0/s1	C21H23NO8S		chebi:35358		lincs	LSM-21894;	;formula	C21H23NO8S
chebi:97777				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		C24H27FN2O6	InChI=1S/C24H27FN2O6/c1-31-13-23(30)27-15-6-7-20-17(8-15)18-9-16(32-21(12-28)24(18)33-20)10-22(29)26-11-14-4-2-3-5-19(14)25/h2-8,16,18,21,24,28H,9-13H2,1H3,(H,26,29)(H,27,30)/t16-,18+,21-,24-/m0/s1	458.480	QLCUJBUUXYDXPU-JUUKQFNXSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=C4F				lincs	LSM-9156;	;formula	C24H27FN2O6
chebi:103579				N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		ULMVXXWMSACXHE-PDFGSZSQSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C	InChI=1S/C27H43N5O6S/c1-19-14-32(20(2)17-33)27(34)23-13-22(29-39(35,36)26-16-31(6)18-28-26)10-11-24(23)38-21(3)9-7-8-12-37-25(19)15-30(4)5/h10-11,13,16,18-21,25,29,33H,7-9,12,14-15,17H2,1-6H3/t19-,20+,21-,25-/m0/s1	C27H43N5O6S	565.727		chebi:24995		lincs	LSM-14923;	;formula	C27H43N5O6S
chebi:126243				(1R)-1-(hydroxymethyl)-7-methoxy-2-[2-(4-morpholinyl)-1-oxoethyl]-N-propyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		485.577	InChI=1S/C25H35N5O5/c1-3-6-26-24(33)29-14-25(15-29)16-30(21(32)12-28-7-9-35-10-8-28)20(13-31)23-22(25)18-5-4-17(34-2)11-19(18)27-23/h4-5,11,20,27,31H,3,6-10,12-16H2,1-2H3,(H,26,33)/t20-/m0/s1	CCCNC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)CN5CCOCC5	C25H35N5O5	JPGPUDPYOLBVEE-FQEVSTJZSA-N				lincs	LSM-37809;	;formula	C25H35N5O5
chebi:80279				Defensin alpha-4				chebi:82761		kegg	C16057
chebi:71636				versiconol acetate(1-)		versiconol acetate	BWYUKBCRHDFWFF-UHFFFAOYSA-M	InChI=1S/C20H18O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/p-1	3-(4-acetoxy-1-hydroxybutan-2-yl)-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-olate	CC(=O)OCCC(CO)c1c([O-])cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O	C20H17O9	401.34360				pmid	15933021	12513978;	;formula	C20H17O9;	;metacyc	CPD-10172
chebi:15530		chebi:14516	chebi:25049	chebi:6480		linoleoyl-CoA		YECLLIMZHNYFCK-RRNJGNTNSA-N	(9Z,12Z)-Octadecadienoyl-CoA	Linoleoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z)-octadeca-9,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	C39H66N7O17P3S	InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1	1029.96560	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:76186	chebi:51006		kegg	C02050;	;formula	C39H66N7O17P3S
chebi:79705				19-Nor-5alpha-pregnane-3,20-dione		CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@@H]4[C@H]3CC[C@]12C	InChI=1S/C20H30O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h13,15-19H,3-11H2,1-2H3/t13-,15-,16+,17+,18+,19-,20+/m0/s1	302.45100	DOIUYMHEABAPBH-VDMKTYGSSA-N	C20H30O2				kegg	C15188;	;formula	C20H30O2
chebi:131622				steroidal acyl-CoA(4-)		[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)*)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	steroidal acyl-coenzyme A(4-)	steryl-coenzyme A(4-)	C22H31N7O17P3SR	steryl-CoA	790.507		chebi:58342		formula	C22H31N7O17P3SR
chebi:122572				N-[(4S,7R,8R)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		511.586	C28H34FN3O5	UYGLFTDABBDOCR-UZEJHQAJSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4F	InChI=1S/C28H34FN3O5/c1-17-14-32(28(35)21-7-5-6-8-23(21)29)18(2)16-37-24-12-11-20(30-26(33)19-9-10-19)13-22(24)27(34)31(3)15-25(17)36-4/h5-8,11-13,17-19,25H,9-10,14-16H2,1-4H3,(H,30,33)/t17-,18+,25+/m1/s1		chebi:24995		lincs	LSM-34015;	;formula	C28H34FN3O5
chebi:38083				malonate ester		malonate	malonate esters	malonates		chebi:33308		
chebi:29994				D-aspartate(2-)		N[C@H](CC([O-])=O)C([O-])=O	C4H5NO4	(2R)-2-aminosuccinate	(2R)-2-aminobutanedioate	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1	D-aspartic acid dianion	D-aspartate(2-)	D-aspartate	CKLJMWTZIZZHCS-UWTATZPHSA-L	131.08684		chebi:29995		gmelin	327368;	;formula	C4H5NO4;	;reaxys	14495011
chebi:121939				N-(4-methylphenyl)-2-[[(4-methylphenyl)-oxomethyl]hydrazo]-4-oxo-5,6-dihydro-1,3-thiazine-6-carboxamide		396.465	MIPHGLQKCXJILF-UHFFFAOYSA-N	C20H20N4O3S	CC1=CC=C(C=C1)C(=O)NNC2=NC(=O)CC(S2)C(=O)NC3=CC=C(C=C3)C	InChI=1S/C20H20N4O3S/c1-12-3-7-14(8-4-12)18(26)23-24-20-22-17(25)11-16(28-20)19(27)21-15-9-5-13(2)6-10-15/h3-10,16H,11H2,1-2H3,(H,21,27)(H,23,26)(H,22,24,25)		chebi:13248		lincs	LSM-33382;	;formula	C20H20N4O3S
chebi:94164				4-amino-N-[3-(3H-1,3-benzoxazol-2-ylidene)-4-oxo-1-cyclohexa-1,5-dienyl]benzamide		C20H15N3O3	InChI=1S/C20H15N3O3/c21-13-7-5-12(6-8-13)19(25)22-14-9-10-17(24)15(11-14)20-23-16-3-1-2-4-18(16)26-20/h1-11,23H,21H2,(H,22,25)	345.352	C1=CC=C2C(=C1)NC(=C3C=C(C=CC3=O)NC(=O)C4=CC=C(C=C4)N)O2	OCGKQKHFHHFZTN-UHFFFAOYSA-N		chebi:22702		lincs	LSM-4781;	;formula	C20H15N3O3
chebi:131602				CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid		C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@@]3(C[C@@H](O)[C@@H](O)[C@](O3)([C@H](O)CN)[H])C(=O)O)(=O)O)[C@H]([C@H]2O)O)=O)N	542.389	cytidine 5'-[(8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulopyranosonyl) hydrogen phosphate]	C17H27N4O14P	DRAKZHNWGXXUTP-XKKDATLGSA-N	CMP-Kdo8N	InChI=1S/C17H27N4O14P/c18-4-7(23)13-10(24)6(22)3-17(34-13,15(27)28)35-36(30,31)32-5-8-11(25)12(26)14(33-8)21-2-1-9(19)20-16(21)29/h1-2,6-8,10-14,22-26H,3-5,18H2,(H,27,28)(H,30,31)(H2,19,20,29)/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1				metacyc	CPD-18062;	;formula	C17H27N4O14P;	;pmid	23413030
chebi:115379				N-[(4R,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C21H33N3O6S/c1-7-31(27,28)22-17-8-9-19-18(10-17)21(26)23(5)12-20(29-6)14(2)11-24(16(4)25)15(3)13-30-19/h8-10,14-15,20,22H,7,11-13H2,1-6H3/t14-,15+,20-/m0/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C	IQGWQEXQBGDRAI-MDOVXXIYSA-N	C21H33N3O6S	455.570		chebi:24995		lincs	LSM-26836;	;formula	C21H33N3O6S
chebi:30461				orthotelluric acid		hexahydroxidotellurium	Orthotellursaeure	telluric(VI) acid	229.64404	orthotelluric acid	FXADMRZICBQPQY-UHFFFAOYSA-N	[Te(OH)6]	InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H	H6O6Te	H6TeO6	[H]O[Te](O[H])(O[H])(O[H])(O[H])O[H]	tellurium hydroxide				cas	7803-68-1;	;gmelin	240161	2619	240160;	;molbase	1641;	;formula	H6O6Te
chebi:76596				ADP-D-ribose 1'',2''-cyclic phosphate(3-)		Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]3OP([O-])(=O)O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O	C15H19N5O16P3	618.25650	NPSPRYXPOGPCPM-KEOHHSTQSA-K	InChI=1S/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/p-3/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1	ADP-D-ribose 1'',2''-cyclic phosphate				formula	C15H19N5O16P3
chebi:8915				Ruscoside		Ruscoside	PKQGPNNFRIIDFC-MTRMYNQZSA-N	1049.158	C50H80O23	InChI=1S/C50H80O23/c1-19(17-65-44-39(61)37(59)35(57)29(15-51)69-44)8-11-50(64)20(2)32-28(73-50)14-26-24-7-6-22-12-23(13-31(54)49(22,5)25(24)9-10-48(26,32)4)68-47-43(34(56)27(53)18-66-47)72-46-41(63)42(33(55)21(3)67-46)71-45-40(62)38(60)36(58)30(16-52)70-45/h6,20-21,23-47,51-64H,1,7-18H2,2-5H3/t20-,21-,23+,24+,25-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50+/m0/s1	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)O[C@]1(O)CCC(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O				cas	51024-64-7;	;kegg	C08910;	;knapsack	C00003588;	;formula	C50H80O23
chebi:112322				3-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-(4-methylphenyl)-1-pyrazolyl]propanoic acid		CC1=CC=C(C=C1)C2=NN(C=C2C=CC(=O)C3=CC=C(C=C3)Br)CCC(=O)O	C22H19BrN2O3	InChI=1S/C22H19BrN2O3/c1-15-2-4-17(5-3-15)22-18(14-25(24-22)13-12-21(27)28)8-11-20(26)16-6-9-19(23)10-7-16/h2-11,14H,12-13H2,1H3,(H,27,28)	439.302	ODPJFPAJUAAVPL-UHFFFAOYSA-N				lincs	LSM-23734;	;formula	C22H19BrN2O3
chebi:18346		chebi:15302	chebi:1842	chebi:20380	chebi:48387		vanillin		p-vanillin	4-hydroxy-3-methoxybenzaldehyde	Vanillaldehyde	p-hydroxy-m-methoxybenzaldehyde	4-formyl-2-methoxyphenol	methylprotocatechuic aldehyde	C8H8O3	MWOOGOJBHIARFG-UHFFFAOYSA-N	4-Hydroxy-3-methoxy-benzaldehyde	4-Hydroxy-3-methoxybenzaldehyde	InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3	vaniline	vanillin	vanillaldehyde	vanillic aldehyde	152.14730	[H]C(=O)c1ccc(O)c(OC)c1	3-methoxy-4-hydroxybenzaldehyde	4-hydroxy-m-anisaldehyde	Vanillin		chebi:25235	chebi:22698		wikipedia	Vanillin;	;cas	121-33-5;	;pdbechem	V55;	;kegg	C00755	D00091;	;formula	C8H8O3;	;gmelin	3596;	;um-bbd_compid	c0193;	;beilstein	472792;	;knapsack	C00002683	C00029531
chebi:103968				6-ethyl-2-methyl-N-(phenylmethyl)-4-thieno[2,3-d]pyrimidinamine		CCC1=CC2=C(N=C(N=C2S1)C)NCC3=CC=CC=C3	InChI=1S/C16H17N3S/c1-3-13-9-14-15(18-11(2)19-16(14)20-13)17-10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,17,18,19)	C16H17N3S	283.393	XMEMQJRLEKJRSV-UHFFFAOYSA-N				lincs	LSM-15321;	;formula	C16H17N3S
chebi:22801				beta-D-glucosyl-N-acylsphingosine		beta-D-glucosylceramides	beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]alkanamide	C25H46NO8R	beta-D-Glc-(1<->1)-Cer	beta-D-glucosylceramide	beta-D-Glcp-(1<->1)-Cer	beta-D-glucosyl-(1<->1)-ceramide	GlcCer	beta-D-Glcp-Cer	beta-D-Glc-Cer		chebi:83264	chebi:18368		pmid	1551920	19818503	9593693	7150587	10320813;	;formula	C25H46NO8R
chebi:29604				gibberellin A8-catabolite		InChI=1S/C19H22O7/c1-8-6-18-7-19(8,26)4-3-10(18)9-5-11(20)14(21)17(2,16(24)25)12(9)13(18)15(22)23/h5,10,12-14,21,26H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/t10-,12+,13+,14-,17-,18-,19-/m0/s1	C[C@@]1([C@H]2[C@H](C(O)=O)[C@@]34CC(=C)[C@@](O)(C3)CC[C@H]4C2=CC(=O)[C@@H]1O)C(O)=O	NAOFYNMJUGRAFS-UWSJOQIXSA-N	C19H22O7	(1alpha,2beta,4bbeta,10beta)-2,7-dihydroxy-1-methyl-8-methylene-3-oxogibb-4-ene-1,10-dicarboxylic acid	362.37380	GA8-catabolite		chebi:35692	chebi:51689		kegg	C11870;	;formula	C19H22O7;	;lipid_maps_instance	LMPR0104170027;	;cas	78791-79-4;	;metacyc	CPD-229;	;reaxys	5157962
chebi:8914				Ruscopine		InChI=1S/C16H26N4O2/c1-21-15-8-6-13(10-16(15)22-2)5-7-14(20-12-18)4-3-9-19-11-17/h6,8,10-12,14H,3-5,7,9H2,1-2H3,(H2,17,19)(H2,18,20)	COc1ccc(CCC(CCCNC=N)NC=N)cc1OC	C16H26N4O2	306.404	Ruscopine	JVNVHIPXYJPRRV-UHFFFAOYSA-N				cas	3912-65-0;	;kegg	C08510;	;knapsack	C00001553;	;formula	C16H26N4O2
chebi:26362				pseudonigeran		pseudonigeran		chebi:25541		kegg	C02068
chebi:59616				beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc		GlcNAcbeta1-2Manalpha1-6(GlcNAcbeta1-2Manalpha1-3)(Xylbeta1-2)Manbeta1-4GlcNAcbeta1-4(Fucalpha1-3)GlcNAc	beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	C61H102N4O44	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose	GnGnXF(3)	AVKOSBZBWSUEOK-DSNSDDDBSA-N	(GlcNAc)4 (LFuc)1 (Man)3 (Xyl)1	GN2M3FX	1595.46300	InChI=1S/C61H102N4O44/c1-14-31(77)41(87)45(91)58(95-14)105-48-30(65-18(5)75)53(92)96-25(11-71)47(48)104-56-29(64-17(4)74)40(86)46(24(10-70)101-56)103-61-52(109-57-44(90)32(78)19(76)12-93-57)49(106-60-51(43(89)36(82)23(9-69)100-60)108-55-28(63-16(3)73)39(85)34(80)21(7-67)98-55)37(83)26(102-61)13-94-59-50(42(88)35(81)22(8-68)99-59)107-54-27(62-15(2)72)38(84)33(79)20(6-66)97-54/h14,19-61,66-71,76-92H,6-13H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)/t14-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45-,46+,47+,48+,49-,50-,51-,52-,53?,54-,55-,56-,57-,58-,59-,60+,61-/m0/s1				kegg	G05139;	;pmid	25240757	15144470;	;formula	C61H102N4O44
chebi:110208				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	JUGVVXKOEIJUBH-FYOUZKJCSA-N	InChI=1S/C27H32N2O5/c1-16(18-5-3-2-4-6-18)28-26(32)14-20-13-22-21-12-19(29-25(31)11-17-7-8-17)9-10-23(21)34-27(22)24(15-30)33-20/h2-6,9-10,12,16-17,20,22,24,27,30H,7-8,11,13-15H2,1H3,(H,28,32)(H,29,31)/t16-,20+,22-,24-,27+/m0/s1	464.554	C27H32N2O5				lincs	LSM-21657;	;formula	C27H32N2O5
chebi:70227				1-acetyl-3-methoxycarbonyl-beta-carboline		methyl 1-acetyl-9H-pyrido[3,4-b]indole-3-carboxylate	InChI=1S/C15H12N2O3/c1-8(18)13-14-10(7-12(17-13)15(19)20-2)9-5-3-4-6-11(9)16-14/h3-7,16H,1-2H3	SBZMZGWZRHSWRX-UHFFFAOYSA-N	268.26740	C15H12N2O3	COC(=O)c1cc2c3ccccc3[nH]c2c(n1)C(C)=O				pmid	21090796;	;formula	C15H12N2O3
chebi:118671				N-[2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]ethyl]-1,3-benzodioxole-5-carboxamide		COC1=CC=CC=C1NC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)C3=CC4=C(C=C3)OCO4	C24H29N3O7	RAMPQQLLROWEJQ-SGXKBVARSA-N	InChI=1S/C24H29N3O7/c1-31-19-5-3-2-4-17(19)26-24(30)27-18-8-7-16(34-22(18)13-28)10-11-25-23(29)15-6-9-20-21(12-15)33-14-32-20/h2-6,9,12,16,18,22,28H,7-8,10-11,13-14H2,1H3,(H,25,29)(H2,26,27,30)/t16-,18-,22+/m0/s1	471.504				lincs	LSM-30120;	;formula	C24H29N3O7
chebi:6128				ketoprofen		m-Benzoylhydratropic acid	CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1	InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)	L'Acide (benzoyl-3-phenyl)-2-propionique	254.28056	Ketoprofen	C16H14O3	Orudis (TN)	2-(3-Benzoylphenyl)propionic acid	2-(3-benzoylphenyl)propanoic acid	3-Benzoyl-alpha-methylbenzeneacetic acid	DKYWVDODHFEZIM-UHFFFAOYSA-N	3-Benzoylhydratropic acid		chebi:22726	chebi:35871		wikipedia	Ketoprofen;	;lincs	LSM-1955;	;kegg	D00132	C01716;	;hmdb	HMDB15144;	;formula	C16H14O3;	;cas	22071-15-4;	;drugbank	DB01009;	;pmid	11452775	12772856	18969772;	;reaxys	2216071
chebi:95928				N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)C3=NC=CN=C3)[C@@H](C)CO	514.639	ALBVOUUIQWHTKA-MZLICYQSSA-N	C26H34N4O5S	InChI=1S/C26H34N4O5S/c1-18(2)7-6-8-21-9-10-25-23(13-21)35-24(16-29(5)26(32)22-14-27-11-12-28-22)19(3)15-30(20(4)17-31)36(25,33)34/h9-14,18-20,24,31H,7,15-17H2,1-5H3/t19-,20-,24+/m0/s1		chebi:37622		lincs	LSM-7307;	;formula	C26H34N4O5S
chebi:88107				geranyl phosphate(2-)		CC(=CCC/C(=C/COP([O-])(=O)[O-])/C)C	(2E)-geranyl phosphate	FFOWJDCTFSWUMJ-JXMROGBWSA-L	232.214	C10H17O4P	InChI=1S/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13)/p-2/b10-7+	geranyl monophosphate(2-)				pmid	26138978;	;formula	C10H17O4P;	;metacyc	CPD-13243
chebi:18261		chebi:1671	chebi:21690	chebi:12495	chebi:46352		N-carbamoyl-beta-alanine		N-Carbamoyl-beta-alanine	3-Ureidopropionate	InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)	Ureidopropionic acid	N-(aminocarbonyl)-beta-alanine	3-Ureidopropanoate	3-[(aminocarbonyl)amino]propanoic acid	C4H8N2O3	NC(=O)NCCC(O)=O	beta-Ureidopropionic acid	132.11800	N-(AMINOCARBONYL)-BETA-ALANINE	3-Ureidopropionic acid	3-(carbamoylamino)propanoic acid	3-ureidopropanoic acid	N-carbamoyl-beta-alanine	JSJWCHRYRHKBBW-UHFFFAOYSA-N	Ureidopropanoic acid				wikipedia	3-Ureidopropionic_acid;	;beilstein	1705263;	;pdbechem	URP;	;kegg	C02642;	;hmdb	HMDB00026;	;gmelin	675230;	;formula	C4H8N2O3;	;cas	462-88-4;	;metacyc	3-UREIDO-PROPIONATE;	;pmid	22770225	1536562	17190852;	;reaxys	1705263
chebi:72895				cardiolipin 72:3(2-)		CL 72:3	C81H150O17P2		chebi:62237		pmid	18454555	18373617	18703489;	;formula	C81H150O17P2
chebi:87161				dihydrobisanhydrobacterioruberin		InChI=1S/C50H74O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-33,37,47-48,51-52H,34-36,38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,37-33+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1	CC(C)=CC[C@@H](CC\\C(C)=C\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O	C50H74O2	dihydrobisanhydrobacterioruberin	DBVNNKGZPLOLDX-VFYNWLBVSA-N	707.12140	(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30R)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26-dodecaene-2,31-diol		chebi:26878		metacyc	CPD-18007;	;formula	C50H74O2;	;pmid	25712483
chebi:30704				molybdenum disulfide		molybdenum(IV) sulfide	molybdenum disulphide	molybdenum sulfide	disulfidomolybdenum	[MoS2]	CWQXQMHSOZUFJS-UHFFFAOYSA-N	160.07200	InChI=1S/Mo.2S	MoS2	S=[Mo]=S	molybdenum disulfide				cas	1317-33-5;	;gmelin	1822649;	;molbase	510;	;formula	MoS2
chebi:125978				N'-(2-aminophenyl)-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide		721.886	C42H51N5O6	OZGUWOVUTOMERU-MSVYEENVSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	InChI=1S/C42H51N5O6/c1-29-25-47(30(2)28-48)42(51)35-24-32(44-40(49)16-8-5-9-17-41(50)45-37-15-11-10-14-36(37)43)20-23-38(35)53-39(29)27-46(3)26-31-18-21-34(22-19-31)52-33-12-6-4-7-13-33/h4,6-7,10-15,18-24,29-30,39,48H,5,8-9,16-17,25-28,43H2,1-3H3,(H,44,49)(H,45,50)/t29-,30-,39-/m0/s1		chebi:35618		lincs	LSM-37545;	;formula	C42H51N5O6
chebi:104766				3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4	C32H46N4O7	SIEZSLVXLUPDNY-HKMOBIFTSA-N	InChI=1S/C32H46N4O7/c1-21-17-36(22(2)19-37)31(38)26-16-25(34(4)5)11-13-27(26)43-23(3)9-7-8-14-40-30(21)18-35(6)32(39)33-24-10-12-28-29(15-24)42-20-41-28/h10-13,15-16,21-23,30,37H,7-9,14,17-20H2,1-6H3,(H,33,39)/t21-,22-,23+,30-/m0/s1	598.731		chebi:24995		lincs	LSM-16129;	;formula	C32H46N4O7
chebi:3753				clomiphene citrate		[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CCN(CC)CCOc1ccc(cc1)C(c1ccccc1)=C(Cl)c1ccccc1	InChI=1S/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)	C32H36ClNO8	598.08288	C26H28ClNO.C6H8O7	Clomiphene dihydrogen citrate	Clomifene citrate	2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate	PYTMYKVIJXPNBD-UHFFFAOYSA-N				cas	50-41-9;	;beilstein	5223439;	;kegg	D00962;	;formula	C32H36ClNO8	C26H28ClNO.C6H8O7;	;drugbank	DB00882
chebi:90889				aurachin C epoxide		aurachin C 2,3-epoxide	aurachin C epoxide	C25H33NO3	aurachin-C epoxide	C1=CC2=C(C=C1)N(C3(C(C2=O)(C/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)O3)C)O	aurachin-C 2,3-epoxide	FORHHPRBEFTLRM-YEFHWUCQSA-N	InChI=1S/C25H33NO3/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-25-23(27)21-14-6-7-15-22(21)26(28)24(25,5)29-25/h6-7,10,12,14-16,28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+	2-hydroxy-1a-methyl-7a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1a,7a-dihydrooxireno[b]quinolin-7(2H)-one	395.535		chebi:32955	chebi:76224		pmid	22907798	21979787;	;formula	C25H33NO3;	;metacyc	CPD-15913
chebi:113080				N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-nitro-9,10-dioxo-2-anthracenecarboxamide		453.447	KCGSIUAAEXGOFA-UHFFFAOYSA-N	CC1=C(C2=CC=CC=C2N1)CCNC(=O)C3=C(C4=C(C=C3)C(=O)C5=CC=CC=C5C4=O)[N+](=O)[O-]	InChI=1S/C26H19N3O5/c1-14-15(16-6-4-5-9-21(16)28-14)12-13-27-26(32)20-11-10-19-22(23(20)29(33)34)25(31)18-8-3-2-7-17(18)24(19)30/h2-11,28H,12-13H2,1H3,(H,27,32)	C26H19N3O5		chebi:22580		lincs	LSM-24490;	;formula	C26H19N3O5
chebi:110704				N-[(5R,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methoxybenzamide		497.584	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	WLFCSTFPAYFGAE-UZEJHQAJSA-N	C27H35N3O6	InChI=1S/C27H35N3O6/c1-17-14-30(19(3)31)18(2)16-36-24-13-21(28-26(32)20-7-10-22(34-5)11-8-20)9-12-23(24)27(33)29(4)15-25(17)35-6/h7-13,17-18,25H,14-16H2,1-6H3,(H,28,32)/t17-,18+,25+/m1/s1		chebi:24995		lincs	LSM-22149;	;formula	C27H35N3O6
chebi:114891				N-[2-[(phenylmethyl)amino]-1,3-benzodioxol-2-yl]carbamic acid ethyl ester		C17H18N2O4	InChI=1S/C17H18N2O4/c1-2-21-16(20)19-17(18-12-13-8-4-3-5-9-13)22-14-10-6-7-11-15(14)23-17/h3-11,18H,2,12H2,1H3,(H,19,20)	314.336	CCOC(=O)NC1(OC2=CC=CC=C2O1)NCC3=CC=CC=C3	OVBADZUBJQQZFR-UHFFFAOYSA-N				lincs	LSM-26354;	;formula	C17H18N2O4
chebi:80395				(-)-Sophorol		Oc1ccc2C(=O)[C@@H](COc2c1)c1cc2OCOc2cc1O	InChI=1S/C16H12O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,17-18H,6-7H2/t11-/m0/s1	FAPWSAQOVOBPCP-NSHDSACASA-N	C16H12O6	300.26290		chebi:38741		kegg	C16228;	;knapsack	C00000650;	;formula	C16H12O6
chebi:93109				3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one		CC1=CC(=C(N1)C=C2C3=CC=CC=C3NC2=O)C	C15H14N2O	WUWDLXZGHZSWQZ-UHFFFAOYSA-N	InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)	238.285				lincs	LSM-3412;	;formula	C15H14N2O
chebi:125548				10-(3-aminopropyl)-8-chlorophenothiazine-2,3-dione		InChI=1S/C15H13ClN2O2S/c16-9-2-3-14-10(6-9)18(5-1-4-17)11-7-12(19)13(20)8-15(11)21-14/h2-3,6-8H,1,4-5,17H2	C15H13ClN2O2S	C1=CC2=C(C=C1Cl)N(C3=CC(=O)C(=O)C=C3S2)CCCN	320.796	FOIPWUQXKDKYMY-UHFFFAOYSA-N				lincs	LSM-37069;	;formula	C15H13ClN2O2S
chebi:131980				phenazine-1,6-dicarboxylate		phenazine-1,6-dicarboxylate	C14H6N2O4	InChI=1S/C14H8N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6H,(H,17,18)(H,19,20)/p-2	266.209	C1=CC=C(C2=C1N=C3C(=CC=CC3=N2)C(=O)[O-])C(=O)[O-]	MJALVONLCNWZHK-UHFFFAOYSA-L		chebi:28965		metacyc	CPD-12872;	;formula	C14H6N2O4
chebi:61885				N-methyl-L-methionine zwitterion		YAXAFCHJCYILRU-YFKPBYRVSA-N	C6H13NO2S	InChI=1S/C6H13NO2S/c1-7-5(6(8)9)3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1	163.23800	C[NH2+][C@@H](CCSC)C([O-])=O	(2S)-2-(methylammonio)-4-(methylsulfanyl)butanoate	(2S)-2-(methylazaniumyl)-4-(methylsulfanyl)butanoate				formula	C6H13NO2S
chebi:128089				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide		477.576	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H]1CNC)[C@@H](C)CO	C23H31N3O6S	InChI=1S/C23H31N3O6S/c1-15-13-26(16(2)14-27)23(28)19-6-5-7-20(22(19)32-21(15)12-24-3)25-33(29,30)18-10-8-17(31-4)9-11-18/h5-11,15-16,21,24-25,27H,12-14H2,1-4H3/t15-,16-,21+/m0/s1	QOQOLXTVYWSIIG-CKJXQJPGSA-N		chebi:35358		lincs	LSM-39645;	;formula	C23H31N3O6S
chebi:31500				Dimetindene maleate		Dimetindene maleate	C20H24N2.C4H4O4				cas	3614-69-5;	;kegg	D01343;	;formula	C20H24N2.C4H4O4
chebi:50138				lonidamine		diclondazolic acid	lonidamine	1-(2,4-dichlorbenzyl)-indazole-3-carboxylic acid	lonidaminum	Lonidamin	C15H10Cl2N2O2	lonidamina	321.15758	Doridamina	1-(2,4-dichlorobenzyl)-1H-indazole-3-carboxylic acid	InChI=1S/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)	WDRYRZXSPDWGEB-UHFFFAOYSA-N	DICA	OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12		chebi:23697	chebi:25384		beilstein	894483;	;patent	DE2310031	US3895026;	;lincs	LSM-6272;	;formula	C15H10Cl2N2O2;	;cas	50264-69-2
chebi:64247				(3R,6R)-6-hydroxy-3-isopropenylheptanoic acid		C[C@@H](O)CC[C@H](CC(O)=O)C(C)=C	InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/t8-,9-/m1/s1	NQYDFAGFKCSWGI-RKDXNWHRSA-N	(3R,6R)-6-hydroxy-3-(prop-1-en-2-yl)heptanoic acid	186.24810	C10H18O3		chebi:50452		formula	C10H18O3
chebi:117713				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C36H48N4O5	616.791	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	InChI=1S/C36H48N4O5/c1-26-22-40(27(2)25-41)36(43)32-21-31(38-35(42)20-29-11-6-5-7-12-29)13-14-33(32)45-28(3)10-8-9-19-44-34(26)24-39(4)23-30-15-17-37-18-16-30/h5-7,11-18,21,26-28,34,41H,8-10,19-20,22-25H2,1-4H3,(H,38,42)/t26-,27-,28-,34+/m1/s1	NYAGJJIVOVZRJD-XTBAQLHPSA-N		chebi:24995		lincs	LSM-29162;	;formula	C36H48N4O5
chebi:88297				9-hydroxyellipticine		5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-ol	C17H14N2O	C1=2C(=C3C(C=NC=C3)=C(C)C2C4=C(N1)C=CC(=C4)O)C	9-OH-E	9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazole	9HE	QZTWUDDGLIDXSE-UHFFFAOYSA-N	InChI=1S/C17H14N2O/c1-9-14-8-18-6-5-12(14)10(2)17-16(9)13-7-11(20)3-4-15(13)19-17/h3-8,19-20H,1-2H3	262.306				lincs	LSM-6642;	;formula	C17H14N2O;	;cas	51131-85-2;	;patent	WO9746559;	;pmid	10737712	7448826	12083739	7049365	9883907	975074	12570841	11724337	7265115;	;reaxys	754367
chebi:68815				cytoglobosin B		C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\\C=C\\C[C@H](C)\\C=C(C)\\[C@@H](O)[C@@H](O)\\C=C/C2=O)[C@H](O)C1=C	InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-14,16-17,19,23,25-26,28-30,33,35,37-38H,4,8,15H2,1-3H3,(H,34,39)/b10-7+,13-12-,18-14+/t17-,19+,23-,25-,26-,28-,29+,30+,32+/m0/s1	(3S,3aR,4S,6S,6aR,7E,10S,11E,13R,14S,15Z,17aR)-6,13,14-trihydroxy-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-5-methylidene-3,3a,4,5,6,6a,9,10,13,14-decahydro-1H-cyclotrideca[d]isoindole-1,17(2H)-dione	YUFTVRUFJJDEHE-DVBXYZRSSA-N	530.65450	C32H38N2O5				chemspider	24671776;	;pmid	20225834;	;formula	C32H38N2O5;	;reaxys	20548379
chebi:3955				Cularicine		RUNKBNVIYGVBMW-LBPRGKRZSA-N	InChI=1S/C18H17NO4/c1-19-5-4-10-2-3-13(20)18-17(10)12(19)6-11-7-15-16(22-9-21-15)8-14(11)23-18/h2-3,7-8,12,20H,4-6,9H2,1H3/t12-/m0/s1	311.333	C18H17NO4	Cularicine	CN1CCc2ccc(O)c3Oc4cc5OCOc5cc4C[C@H]1c23				cas	2271-08-1;	;kegg	C09398;	;knapsack	C00001839;	;formula	C18H17NO4
chebi:105434				N'-(2-pyrrolylidenemethyl)-2,3-dihydro-1,4-benzodioxin-3-carbohydrazide		C14H13N3O3	MQDJTAFIJXJIJI-UHFFFAOYSA-N	InChI=1S/C14H13N3O3/c18-14(17-16-8-10-4-3-7-15-10)13-9-19-11-5-1-2-6-12(11)20-13/h1-8,13,16H,9H2,(H,17,18)	C1C(OC2=CC=CC=C2O1)C(=O)NNC=C3C=CC=N3	271.272				lincs	LSM-16797;	;formula	C14H13N3O3
chebi:31911				Nilvadipine		Nilvadipine	C19H19N3O6				cas	75530-68-6;	;kegg	D01908;	;formula	C19H19N3O6
chebi:124651				1-cyclohexyl-3-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	InChI=1S/C31H50N4O4/c1-22-18-35(23(2)21-36)30(37)17-25-16-27(33-31(38)32-26-12-8-5-9-13-26)14-15-28(25)39-29(22)20-34(3)19-24-10-6-4-7-11-24/h14-16,22-24,26,29,36H,4-13,17-21H2,1-3H3,(H2,32,33,38)/t22-,23-,29-/m1/s1	C31H50N4O4	JQDBFISYHKVRFB-VDWGHMIBSA-N	542.754		chebi:35618		lincs	LSM-36093;	;formula	C31H50N4O4
chebi:62781				alpha-L-Araf-(1->5)-alpha-L-Araf-(1->5)-L-Araf		alpha-L-Ara-(1->5)-alpha-L-Ara-(1->5)-L-Ara	alpha-L-arabinosyl-(1->5)-alpha-L-arabinosyl-(1->5)-L-arabinose	C15H26O13	alpha-L-arabinofuranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->5)-L-arabinofuranose	OUGBMVAQMSBUQH-AVVLTFFASA-N	OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	arabinotriose	InChI=1S/C15H26O13/c16-1-4-7(17)11(21)14(27-4)25-3-6-9(19)12(22)15(28-6)24-2-5-8(18)10(20)13(23)26-5/h4-23H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13?,14+,15+/m0/s1	414.35910				pmid	20732678	19505290	20693325;	;formula	C15H26O13;	;reaxys	9526831
chebi:118675				2-[(2R,5S,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]-N,N-dimethylacetamide		InChI=1S/C16H24N2O5S/c1-18(2)16(20)10-12-8-9-14(15(11-19)23-12)17-24(21,22)13-6-4-3-5-7-13/h3-7,12,14-15,17,19H,8-11H2,1-2H3/t12-,14+,15+/m1/s1	356.439	CN(C)C(=O)C[C@H]1CC[C@@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2	C16H24N2O5S	XITZEOXYAYTYOD-SNPRPXQTSA-N				lincs	LSM-30124;	;formula	C16H24N2O5S
chebi:5697				palmitoyl-[acyl-carrier protein]		Hexadecanoyl-[acyl-carrier protein]	Hexadecanoyl-[acp]	CCCCCCCCCCCCCCCC(=O)S[*]	C16H31OSR	271.48200		chebi:16018		kegg	C05764;	;formula	C16H31OSR;	;lipid_maps_instance	LMFA07060040
chebi:16449		chebi:22277	chebi:13748	chebi:2539		alanine		alanine	2-Aminopropionic acid	QNAYBMKLOCPYGJ-UHFFFAOYSA-N	Alanine	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)	Alanin	2-aminopropanoic acid	A	C3H7NO2	ALA	2-Aminopropanoic acid	CC(N)C(O)=O	alanina	89.09322		chebi:33704		wikipedia	Alanine;	;beilstein	635807;	;kegg	C01401;	;gmelin	2449;	;formula	C3H7NO2;	;cas	302-72-7;	;pmid	17439666	22264337;	;reaxys	635807
chebi:33283				thiamine(1+) chloride		3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride	[Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	tiamina	3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride	thiamine monochloride	InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1	thiaminum	MYVIATVLJGTBFV-UHFFFAOYSA-M	300.80844	thiamine	C12H17ClN4OS	Thiamin	vitamin B1				cas	59-43-8;	;wikipedia	Thiamine;	;beilstein	3581326;	;gmelin	318226;	;formula	C12H17ClN4OS
chebi:118766				2-[(2R,3R,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide		InChI=1S/C19H29N3O5S/c1-22(2)12-6-11-20-19(24)13-15-9-10-17(18(14-23)27-15)21-28(25,26)16-7-4-3-5-8-16/h3-5,7-10,15,17-18,21,23H,6,11-14H2,1-2H3,(H,20,24)/t15-,17+,18-/m0/s1	CN(C)CCCNC(=O)C[C@@H]1C=C[C@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2	ISYSKPLJKWXOBQ-JQHSSLGASA-N	C19H29N3O5S	411.517		chebi:35358		lincs	LSM-30215;	;formula	C19H29N3O5S
chebi:86127				1-[(9Z,12Z,15Z)-octadecatrienoyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine		PC(18:3w3/18:1w9)	(2R)-3-{[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(18:3/18:1)	PC(18:3(9Z,12Z,15Z)/18:1(9Z))	GPCho(18:3w3/18:1w9)	GPCho(18:3n3/18:1n9)	1-alpha-Linolenoyl-2-oleoyl-sn-glycero-3-phosphocholine	C44H80NO8P	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,42H,6-7,9,11-13,15,17-19,24-41H2,1-5H3/b10-8-,16-14-,22-20-,23-21-/t42-/m1/s1	GPCho(18:3/18:1)	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C	782.08170	Phosphatidylcholine(18:3w3/18:1w9)	PC(18:3n3/18:1n9)	Phosphatidylcholine(18:3/18:1)	LPDGUCIMNBNWEJ-BXZVQSHESA-N	Phosphatidylcholine(18:3n3/18:1n9)		chebi:64520		hmdb	HMDB08203;	;formula	C44H80NO8P;	;lipid_maps_instance	LMGP01010955
chebi:99787				3-chloro-N-[(2R,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)20-10-8-18(23)9-11-20)22(32-4)14-25(3)33(28,29)21-7-5-6-19(24)12-21/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17+,22-/m0/s1	C22H30Cl2N2O6S2	ZQAIRSWGSLNDJM-JKSBSHDWSA-N	553.522	C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@H](CN(C)S(=O)(=O)C2=CC(=CC=C2)Cl)OC		chebi:35358		lincs	LSM-11166;	;formula	C22H30Cl2N2O6S2
chebi:52860				fura-2(5-)		InChI=1S/C28H27N3O14/c32-23(33)11-30(12-24(34)35)16-3-1-2-4-18(16)42-5-6-43-20-7-15-8-21(27-29-10-22(45-27)28(40)41)44-19(15)9-17(20)31(13-25(36)37)14-26(38)39/h1-4,7-9,22H,5-6,10-14H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)/p-5	[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc2cc(oc2cc1N(CC([O-])=O)CC([O-])=O)C1=NCC(O1)C([O-])=O	2-{6-[bis(carboxylatomethyl)amino]-5-(2-{2-[bis(carboxylatomethyl)amino]phenoxy}ethoxy)-1-benzofuran-2-yl}-4,5-dihydro-1,3-oxazole-5-carboxylate	624.48600	C28H22N3O14	QVJCYCPBVCOZGZ-UHFFFAOYSA-I		chebi:35755		formula	C28H22N3O14
chebi:105220				1-(5-methyl-2-furanyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-[1]benzopyrano[2,3-c]pyrrole-3,9-dione		DGZPTRRDZBCQKW-UHFFFAOYSA-N	InChI=1S/C21H17N3O4S/c1-10(2)19-22-23-21(29-19)24-16(14-9-8-11(3)27-14)15-17(25)12-6-4-5-7-13(12)28-18(15)20(24)26/h4-10,16H,1-3H3	407.444	C21H17N3O4S	CC1=CC=C(O1)C2C3=C(C(=O)N2C4=NN=C(S4)C(C)C)OC5=CC=CC=C5C3=O				lincs	LSM-16583;	;formula	C21H17N3O4S
chebi:5625				Harpagoside		Harpagoside	494.489	KVRQGMOSZKPBNS-FMHLWDFHSA-N	C24H30O11	InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1	C[C@@]1(C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)OC(=O)\\C=C\\c1ccccc1				cas	19210-12-9;	;kegg	C09783;	;knapsack	C00003083;	;formula	C24H30O11
chebi:62734				2,7-dihydroxy-4'-methoxyisoflavanone		C16H14O5	286.27940	2,7-dihydroxy-3-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one	2,7-dihydroxy-4'-methoxyisoflavanone	PKQQPELXMZRYJY-UHFFFAOYSA-N	COc1ccc(cc1)C1C(O)Oc2cc(O)ccc2C1=O	InChI=1S/C16H14O5/c1-20-11-5-2-9(3-6-11)14-15(18)12-7-4-10(17)8-13(12)21-16(14)19/h2-8,14,16-17,19H,1H3		chebi:72739	chebi:72740	chebi:38131		kegg	C16190;	;metacyc	CPD-3502;	;formula	C16H14O5
chebi:74566				Lys-Met		KM	277.38400	lysylmethionine	CSCC[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O	C11H23N3O3S	XBZOQGHZGQLEQO-IUCAKERBSA-N	InChI=1S/C11H23N3O3S/c1-18-7-5-9(11(16)17)14-10(15)8(13)4-2-3-6-12/h8-9H,2-7,12-13H2,1H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1	L-Lys-L-Met	Lysyl-Methionine	L-lysyl-L-methionine		chebi:46761		hmdb	HMDB28957;	;reaxys	14755408;	;formula	C11H23N3O3S
chebi:72162				phosphatidylserine O-28:0(1-)		C34H67NO9P	PS(O-28:0)	664.8708	phosphatidylserine(O-28:0)	PS O-28:0	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C34H67NO9P
chebi:126255				(6S,7R,8S)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		CCN1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br	339.228	InChI=1S/C15H19BrN2O2/c1-2-17-7-12-15(10-3-5-11(16)6-4-10)13(9-19)18(12)14(20)8-17/h3-6,12-13,15,19H,2,7-9H2,1H3/t12-,13-,15-/m1/s1	YPNLXOUGQFNUKR-UMVBOHGHSA-N	C15H19BrN2O2				lincs	LSM-37821;	;formula	C15H19BrN2O2
chebi:53644				sequirin C		InChI=1S/C17H18O5/c18-10-17(22)14(12-4-8-15(20)16(21)9-12)7-3-11-1-5-13(19)6-2-11/h1-9,14,17-22H,10H2/b7-3+/t14-,17+/m0/s1	UWWISKPOVFKUES-SITIDLGXSA-N	4-[(1S,2E)-1-[(1S)-1,2-dihydroxyethyl]-3-(4-hydroxyphenyl)prop-2-en-1-yl]benzene-1,2-diol	OC[C@@H](O)[C@@H](\\C=C\\c1ccc(O)cc1)c1ccc(O)c(O)c1	C17H18O5	sequirin-C	302.32180				agr	IND43826632;	;beilstein	7354895;	;pmid	15124091	11371016	11684179;	;formula	C17H18O5;	;reaxys	7354895
chebi:124218				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		AZWNSNCWAAAZSD-JVAFGIKQSA-N	InChI=1S/C31H39F3N4O5/c1-19-16-38(20(2)18-39)29(41)25-15-24(35-28(40)21-7-5-4-6-8-21)13-14-26(25)43-27(19)17-37(3)30(42)36-23-11-9-22(10-12-23)31(32,33)34/h9-15,19-21,27,39H,4-8,16-18H2,1-3H3,(H,35,40)(H,36,42)/t19-,20+,27+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	604.662	C31H39F3N4O5				lincs	LSM-35660;	;formula	C31H39F3N4O5
chebi:128928				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide		InChI=1S/C23H31N3O5S/c1-16-14-26(17(2)15-27)23(28)12-18-11-19(9-10-21(18)31-22(16)13-24-3)25-32(29,30)20-7-5-4-6-8-20/h4-11,16-17,22,24-25,27H,12-15H2,1-3H3/t16-,17+,22-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CNC)[C@@H](C)CO	461.576	C23H31N3O5S	QTKSJTZHLLMPJE-HYFFOGBASA-N		chebi:35358		lincs	LSM-40480;	;formula	C23H31N3O5S
chebi:86072				O-(hydroxypropionyl)carnitine		C10H19NO5	233.2621	hydroxypropionylcarnitine	O-(hydroxypropionyl)carnitines	hydroxypropionylcarnitines	C[N+](C)(C)CC(CC([O-])=O)OC([*])=O		chebi:17387		formula	C10H19NO5
chebi:69281				sodium(2R,3R,E)-9-(2,5-dihydroxyphenyl)-3,7-dimethyl-1-((1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl)non-7-en-2-yl sulfate		[Na+].[H][C@@]12CCC(=C)[C@H](C[C@@H](OS([O-])(=O)=O)[C@H](C)CCC\\C(C)=C\\Cc3cc(O)ccc3O)[C@@]1(C)CCCC2(C)C	InChI=1S/C31H48O6S.Na/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(37-38(34,35)36)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6;/h11,14-15,19,23,26,28-29,32-33H,2,7-10,12-13,16-18,20H2,1,3-6H3,(H,34,35,36);/q;+1/p-1/b21-11+;/t23-,26+,28-,29+,31-;/m1./s1	C31H47NaO6S	KSPFWIJQADGODS-NHDYRKAGSA-M	570.75600				pmid	21827183;	;formula	C31H47NaO6S
chebi:71578				cyclic di-AMP		3',5'-cyclic di-AMP	bis(3',5')-cyclic diadenylic acid	C20H24N10O12P2	658.41190	InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1	PDXMFTWFFKBFIN-XPWFQUROSA-N	bis-(3'-5')-cyclic dimeric adenosine monophosphate	(2R,3R,3aS,7aR,9R,10R,10aS,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide	cyclic di-3',5'-adenylic acid	Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c(N)ncnc12				pmid	23192352	22211522	23250743	22508860	23142775;	;formula	C20H24N10O12P2;	;reaxys	8379358
chebi:132579				phosphatidylcholine 38:8		PC 38:8	Phosphatidylcholine(38:8)	C46H76NO8P	PC(38:8)	GPCho(38:8)	311.226	[C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]		chebi:57643		formula	C46H76NO8P
chebi:51637				indole-4,7-quinone		1H-indole-4,7-dione	O=C1C=CC(=O)c2[nH]ccc12	InChI=1S/C8H5NO2/c10-6-1-2-7(11)8-5(6)3-4-9-8/h1-4,9H	147.13084	indole-4,7-dione	QMRIWYCCTCNABA-UHFFFAOYSA-N	C8H5NO2		chebi:24793		beilstein	1448185;	;cas	20342-64-7;	;formula	C8H5NO2
chebi:93457				N-[3-(2-acetamidoethyl)-1H-indol-5-yl]carbamic acid methyl ester		InChI=1S/C14H17N3O3/c1-9(18)15-6-5-10-8-16-13-4-3-11(7-12(10)13)17-14(19)20-2/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,18)(H,17,19)	MPZVHKLZCUEJFO-UHFFFAOYSA-N	275.304	C14H17N3O3	CC(=O)NCCC1=CNC2=C1C=C(C=C2)NC(=O)OC		chebi:22160		lincs	LSM-3869;	;formula	C14H17N3O3
chebi:55489				flavanone 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside]		flavanone 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside]s	C12H21O10R		chebi:13637		formula	C12H21O10R
chebi:9448				terbinafine		terbinafine	C21H25N	(2E)-N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-amine	(E)-N-(6,6-Dimethyl-2-hepten-4-ynyl)-N-methyl-1-naphthalenemethylamine	(E)-N-(6,6-Dimethyl-2-hepten-4-ynyl)-N-methyl-1-naphthalene methanamine	terbinafina	CN(C\\C=C\\C#CC(C)(C)C)Cc1cccc2ccccc12	terbinafinum	291.42990	DOMXUEMWDBAQBQ-WEVVVXLNSA-N	InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+		chebi:73474	chebi:32876	chebi:59831		wikipedia	Terbinafine;	;kegg	D02375	C08079;	;hmdb	HMDB14995;	;formula	C21H25N;	;cas	91161-71-6;	;drugbank	DB00857;	;reaxys	4256376;	;pmid	24563892	24490976	24447130	24452843	24410098	23750489	24581620	24533442	24497012	23802806	23841559	24576265	24588014	24389279	24352873	24126579	23895037	24477462;	;metacyc	CPD-10571
chebi:95161				7-amino-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one		COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)O)N)OC)OC	InChI=1S/C19H21NO5/c1-23-16-8-10-4-6-13(20)12-9-15(22)14(21)7-5-11(12)17(10)19(25-3)18(16)24-2/h5,7-9,13H,4,6,20H2,1-3H3,(H,21,22)	343.374	C19H21NO5	IRVWPZRYDQROLU-UHFFFAOYSA-N		chebi:3992		lincs	LSM-6435;	;formula	C19H21NO5
chebi:80086				Onnamide A		YWUNVHXKGMPHDM-PZFGWAPWSA-N	InChI=1S/C39H63N5O12/c1-23-21-39(52-7,56-25(3)24(23)2)32(47)34(48)44-35-31-30(53-22-54-35)33(51-6)38(4,5)28(55-31)20-26(45)16-13-11-9-8-10-12-14-18-29(46)43-27(36(49)50)17-15-19-42-37(40)41/h8-10,12,14,18,24-28,30-33,35,45,47H,1,11,13,15-17,19-22H2,2-7H3,(H,43,46)(H,44,48)(H,49,50)(H4,40,41,42)/b9-8+,12-10+,18-14+/t24-,25-,26-,27?,28-,30+,31+,32-,33-,35+,39-/m1/s1	Onnamide	793.94380	C39H63N5O12	CO[C@@H]1[C@H]2OCO[C@H](NC(=O)[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](C[C@H](O)CCC\\C=C\\C=C\\C=C\\C(=O)NC(CCCNC(N)=N)C(O)=O)C1(C)C		chebi:51569		cas	115204-07-4;	;kegg	C15762;	;formula	C39H63N5O12
chebi:88076				monosialotriglycosylceramide(1-)				chebi:79346		formula	
chebi:36802				cis-dothiepin		295.44278	C19H21NS	InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-	CN(C)CC\\C=C1\\c2ccccc2CSc2ccccc12	(3Z)-3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine	PHTUQLWOUWZIMZ-BOPFTXTBSA-N		chebi:36798		beilstein	1432130;	;formula	C19H21NS
chebi:127818				1-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C)[C@@H](C)CO	InChI=1S/C22H36N4O4/c1-14(2)23-22(29)24-18-7-8-19-17(9-18)10-21(28)26(16(4)13-27)11-15(3)20(30-19)12-25(5)6/h7-9,14-16,20,27H,10-13H2,1-6H3,(H2,23,24,29)/t15-,16+,20-/m1/s1	C22H36N4O4	420.546	VNWGQZGENSFMNJ-GQIGUUNPSA-N		chebi:35618		lincs	LSM-39374;	;formula	C22H36N4O4
chebi:1416				3,6-Dideoxy-L-galactose		C[C@@H]1O[C@@H](O)[C@@H](O)C[C@@H]1O	Colitose	3,6-Dideoxy-L-xylo-hexose	3,6-Dideoxy-L-galactose	C6H12O4	148.157	InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6+/m0/s1	KYPWIZMAJMNPMJ-OMMKOOBNSA-N				kegg	C03348;	;formula	C6H12O4
chebi:63949				2,3-bis(4-hydroxyphenyl)propionitrile		2,3-bis(p-hydroxyphenyl)propionitrile	2,3-bis(4-hydroxyphenyl)propanenitrile	C15H13NO2	239.26920	Oc1ccc(CC(C#N)c2ccc(O)cc2)cc1	InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2	GHZHWDWADLAOIQ-UHFFFAOYSA-N	2,3-bis(4-hydroxyphenyl)-propionitrile		chebi:18379		cas	1428-67-7;	;lincs	LSM-1423;	;pmid	21712365	21268084	21397017	21636213;	;formula	C15H13NO2;	;reaxys	3337109
chebi:19030		chebi:610		1-aminopropan-2-ol		CC(O)CN	InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3	isopropanolamine	1-aminopropan-2-ol	HXKKHQJGJAFBHI-UHFFFAOYSA-N	alpha-aminoisopropyl alcohol	2-hydroxypropylamine	1-methyl-2-aminoethanol	monoisopropanolamine	C3H9NO	75.10970		chebi:22478	chebi:35681		wikipedia	1-Amino-2-propanol;	;kegg	C05771;	;hmdb	HMDB12136;	;formula	C3H9NO;	;cas	78-96-6;	;reaxys	605275;	;ecmdb	ECMDB04013;	;pmid	5329339	4362743
chebi:35586				1H-purine		C5H4N4	c1nc2c[nH]cnc2n1	InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)	KDCGOANMDULRCW-UHFFFAOYSA-N	1H-purine	120.11210		chebi:35584		gmelin	2379911;	;formula	C5H4N4
chebi:16214		chebi:23874	chebi:14200	chebi:4693		dolichyl phosphate		Dolichol phosphate	Dolichyl phosphate	Dolicholmonophosphate	dolichol monophosphate	Dolichyl monophosphate	alpha-[2-methyl-4-(phosphonooxy)butyl]-omega-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]poly[(2Z)-2-methylbut-2-ene-1,4-diyl]	C20H37O4P(C5H8)n		chebi:23875		cas	12698-55-4;	;kegg	C00110	G10622;	;formula	C20H37O4P(C5H8)n
chebi:89838				DG(22:1(13Z)/18:3(6Z,9Z,12Z)/0:0)		DAG(22:1w9/18:3w6)	Diacylglycerol(22:1/18:3)	DAG(22:1/18:3)	1-Erucoyl-2-g-linolenoyl-sn-glycerol	C([C@@](COC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	DG(22:1/18:3)	Diacylglycerol	Diglyceride	C43H76O5	1-Erucoyl-2-gamma-linolenoyl-sn-glycerol	DAG(40:4)	673.062	Diacylglycerol(40:4)	DAG(22:1n9/18:3n6)	DG(22:1w9/18:3w6)	Diacylglycerol(22:1w9/18:3w6)	DG(40:4)	Diacylglycerol(22:1n9/18:3n6)	(2S)-3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (13Z)-docos-13-enoate	DG(22:1n9/18:3n6)	InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,17-19,23,28,30,41,44H,3-11,13,15-16,20-22,24-27,29,31-40H2,1-2H3/b14-12-,19-17-,23-18-,30-28-/t41-/m0/s1	KDNDIKPAWMWNEU-KKMJWZOUSA-N		chebi:18035		hmdb	HMDB07626;	;pmid	20671299;	;formula	C43H76O5
chebi:88431				Cer(d18:0/18:1(11Z))		(11Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadec-11-enamide	565.955	OC[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(CCCCCCCCC/C=C\\CCCCCC)=O	C36H71NO3	InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,34-35,38-39H,3-12,14,16-33H2,1-2H3,(H,37,40)/b15-13-/t34-,35+/m0/s1	URHLXWKKSRFRJJ-RLMMGFKESA-N		chebi:17761		hmdb	HMDB11762;	;pmid	25935	14998372	20671299;	;formula	C36H71NO3
chebi:80553				alpha-Hydroxytamoxifen		InChI=1S/C26H29NO2/c1-20(28)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)29-19-18-27(2)3/h4-17,20,28H,18-19H2,1-3H3/b26-25-	387.51400	C26H29NO2	BPHFBQJMFWCHGH-QPLCGJKRSA-N	CC(O)C(\\c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1				cas	97151-02-5;	;kegg	C16544;	;formula	C26H29NO2
chebi:57354				4-chlorobenzoyl-CoA(4-)		InChI=1S/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-chlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	4-chlorobenzoyl-CoA	DEPSOKCZMQPCBI-TYHXJLICSA-J	902.05300	C28H35ClN7O17P3S	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1		chebi:58342		formula	C28H35ClN7O17P3S
chebi:4708				doxazosin		COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1	1-(4-Amino-6,7-dimethoxy-2-chinazolinyl)-4-(2,3-dihydro-1,4-benzodioxixin-2-ylcarbonyl)piperazin	doxazosin	doxazosina	C23H25N5O5	Doxazosin	RUZYUOTYCVRMRZ-UHFFFAOYSA-N	1-(4-Amino-6,7-Dimethoxy-2-quinazolinyl)-4-(1,4-benzodioxan-2-ylcarbonyl)piperazin	doxazosinum	2-[4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine	InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)	451.47510	doxazosine		chebi:29347		wikipedia	Doxazosin;	;beilstein	731849;	;lincs	LSM-4335;	;kegg	D07874	C06970;	;hmdb	HMDB14728;	;formula	C23H25N5O5;	;patent	DE2847623	US4188390;	;cas	74191-85-8;	;drugbank	DB00590;	;pmid	17171413	18559700;	;reaxys	731849
chebi:123109				2-[(1S,3S,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		InChI=1S/C21H22N2O6/c24-11-18-20-16(9-14(28-18)10-19(25)26)15-8-13(6-7-17(15)29-20)23-21(27)22-12-4-2-1-3-5-12/h1-8,14,16,18,20,24H,9-11H2,(H,25,26)(H2,22,23,27)/t14-,16-,18-,20+/m0/s1	C21H22N2O6	398.410	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4)CO)CC(=O)O	VBPXJTQPFOPDPZ-PFSLXQJOSA-N				lincs	LSM-34552;	;formula	C21H22N2O6
chebi:77897				2-hydroxy-dATP(4-)		2-HO-dATP(4-)	InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-4/t4-,5+,6+/m0/s1	2'-deoxy-2-oxo-5'-O-({[(phosphonatooxy)phosphinato]oxy}phosphinato)-3-hydroadenosine	C10H12N5O13P3	2'-deoxyisoguanosine triphosphate(4-)	Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1	503.15150	2-hydroxy-dATP	UOACBPRDWRDEHJ-KVQBGUIXSA-J				formula	C10H12N5O13P3
chebi:131453				malvidin 3-O-\{6-O-[(E)-caffeoyl]-beta-D-glucoside\}		655.581	5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyran-1-ium-3-yl 6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside	Malvidin 3-(6''-p-caffeyglucoside)	C=1(C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)COC(/C=C/C3=CC=C(O)C(=C3)O)=O)=CC4=C([O+]1)C=C(O)C=C4O)C5=CC(=C(O)C(=C5)OC)OC	InChI=1S/C32H30O15/c1-42-22-8-15(9-23(43-2)27(22)38)31-24(12-17-19(35)10-16(33)11-21(17)45-31)46-32-30(41)29(40)28(39)25(47-32)13-44-26(37)6-4-14-3-5-18(34)20(36)7-14/h3-12,25,28-30,32,39-41H,13H2,1-2H3,(H4-,33,34,35,36,37,38)/p+1/t25-,28-,29+,30-,32-/m1/s1	LIEHUFTYLLDHTI-KWNZYCHBSA-O	C32H31O15		chebi:35618	chebi:36087	chebi:22798		knapsack	C00006904;	;reaxys	9605900;	;formula	C32H31O15;	;lipid_maps_instance	LMPK12010384
chebi:110317				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		CN1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	InChI=1S/C24H33N3O5/c1-26-6-8-27(9-7-26)23(30)13-17-12-19-18-11-16(25-22(29)10-15-2-3-15)4-5-20(18)32-24(19)21(14-28)31-17/h4-5,11,15,17,19,21,24,28H,2-3,6-10,12-14H2,1H3,(H,25,29)/t17-,19+,21+,24-/m1/s1	443.537	UJBMHCLCDUZLRI-OFYLTFBOSA-N	C24H33N3O5				lincs	LSM-21766;	;formula	C24H33N3O5
chebi:82116				Demeton-O		258.33800	InChI=1S/C8H19O3PS2/c1-4-9-12(13,10-5-2)11-7-8-14-6-3/h4-8H2,1-3H3	CCOP(=S)(OCC)OCCSCC	C8H19O3PS2	DGLIBALSRMUQDD-UHFFFAOYSA-N				cas	298-03-3;	;kegg	C18977;	;formula	C8H19O3PS2
chebi:102317				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C26H36N4O4/c1-6-25(31)28-21-7-8-23-22(13-21)26(32)29(4)16-24(33-5)18(2)14-30(19(3)17-34-23)15-20-9-11-27-12-10-20/h7-13,18-19,24H,6,14-17H2,1-5H3,(H,28,31)/t18-,19+,24+/m0/s1	C26H36N4O4	AICRRUIGWBNRBB-XLNZFTOWSA-N	468.589	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C		chebi:24995		lincs	LSM-13670;	;formula	C26H36N4O4
chebi:66123				jerantinine E		methyl (5alpha,12beta,19alpha)-15-hydroxy-16-methoxy-2,3-didehydroaspidospermidine-3-carboxylate	[H][C@]12N3CCC[C@@]1(CC)CC(C(=O)OC)=C1Nc4cc(OC)c(O)cc4[C@]21CC3	ZURZSBHWLYFFBR-FKBYEOEOSA-N	C22H28N2O4	InChI=1S/C22H28N2O4/c1-4-21-6-5-8-24-9-7-22(20(21)24)14-10-16(25)17(27-2)11-15(14)23-18(22)13(12-21)19(26)28-3/h10-11,20,23,25H,4-9,12H2,1-3H3/t20-,21-,22-/m0/s1	384.46870		chebi:35618	chebi:38481	chebi:25248		pmid	18778099;	;formula	C22H28N2O4;	;reaxys	19172523
chebi:93284				2-bromo-6-[(2,4-difluorophenyl)methyl]-4-methyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone		CN1C2=C(C3=C1C(=O)N(N=C3)CC4=C(C=C(C=C4)F)F)SC(=C2)Br	VIEXGJORTCLTSL-UHFFFAOYSA-N	410.237	InChI=1S/C16H10BrF2N3OS/c1-21-12-5-13(17)24-15(12)10-6-20-22(16(23)14(10)21)7-8-2-3-9(18)4-11(8)19/h2-6H,7H2,1H3	C16H10BrF2N3OS				lincs	LSM-3635;	;formula	C16H10BrF2N3OS
chebi:37415		chebi:37414	chebi:10207		alpha-amanitin		alpha-Amanitin	C39H54N10O14S	alpha-Amatoxin	InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/t16-,17-,19+,23-,24-,25-,26-,27-,31-,32-,64+/m0/s1	CIORWBWIBBPXCG-SXZCQOKQSA-N	alpha-Amanitine	918.97106	1,8-anhydro-S(1),C(2.5)-cyclo[L-cysteinyl-L-asparaginyl-trans-4-hydroxy-L-prolyl-(R)-4,5-dihydroxy-L-isoleucyl-6-hydroxy-L-tryptophylglycyl-L-isoleucylglycine] (R)-S(1)-oxide	[H][C@]12Cc3c([nH]c4cc(O)ccc34)[S@](=O)C[C@]([H])(NC(=O)CNC(=O)[C@@]([H])(NC(=O)CNC1=O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@@]1([H])C(=O)N[C@@]([H])([C@@H](C)[C@@H](O)CO)C(=O)N2		chebi:24533		wikipedia	Alpha-amanitin;	;cas	23109-05-9;	;kegg	C08438;	;formula	918.97106	C39H54N10O14S;	;beilstein	1071138;	;reaxys	1071138;	;knapsack	C00001516;	;pmid	17525082	109306	23763309	20529816	6630208	19556115	6208374	9093889
chebi:64792				2-oxospirilloxanthin		2-ketospirilloxanthin	Ketospirilloxanthin	InChI=1S/C42H58O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-32H,33H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+	AUIMFBMJZYMMRO-MRLRKSOKSA-N	2-oxospirilloxanthin	(3E,3'E)-1,1'-dimethoxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2-one	C42H58O3	610.90810	COC(C)(C)C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C(=O)C(C)(C)OC		chebi:35329		kegg	C15884;	;knapsack	C00023013;	;metacyc	CPD-12616;	;formula	C42H58O3;	;lipid_maps_instance	LMPR01070153
chebi:108337				1-naphthalenecarboxylic acid [[phenyl(2-pyridinyl)methylidene]amino] ester		SEZNZZNGJOKCKO-UHFFFAOYSA-N	InChI=1S/C23H16N2O2/c26-23(20-14-8-12-17-9-4-5-13-19(17)20)27-25-22(18-10-2-1-3-11-18)21-15-6-7-16-24-21/h1-16H	C1=CC=C(C=C1)C(=NOC(=O)C2=CC=CC3=CC=CC=C32)C4=CC=CC=N4	C23H16N2O2	352.386				lincs	LSM-19713;	;formula	C23H16N2O2
chebi:99387				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)OC[C@H]1C)C)OC)C	HWYKCLATECFWDF-WZOHSFFVSA-N	C26H37N3O5S	InChI=1S/C26H37N3O5S/c1-6-14-29-16-19(2)25(33-5)17-28(4)26(30)23-15-21(12-13-24(23)34-18-20(29)3)27-35(31,32)22-10-8-7-9-11-22/h7-13,15,19-20,25,27H,6,14,16-18H2,1-5H3/t19-,20+,25+/m0/s1	503.656		chebi:24995		lincs	LSM-10766;	;formula	C26H37N3O5S
chebi:132315				triptohypol A		496.636	QWODMBKBVGCKFL-NLVUKCNFSA-N	C30H40O6	(2R,4aS,6aS,12bR,14aS,14bR)-11-hydroxy-9-(hydroxymethyl)-10-methoxy-2,4a,6a,12b,14a-pentamethyl-8-oxo-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid	O=C1C=C2[C@@]3([C@]([C@]4([C@@](CC3)(CC[C@](C4)(C(=O)O)C)C)[H])(CC[C@]2(C=5C1=C(C(OC)=C(O)C5)CO)C)C)C	InChI=1S/C30H40O6/c1-26-7-8-27(2,25(34)35)15-22(26)30(5)12-10-28(3)18-13-20(33)24(36-6)17(16-31)23(18)19(32)14-21(28)29(30,4)11-9-26/h13-14,22,31,33H,7-12,15-16H2,1-6H3,(H,34,35)/t22-,26-,27-,28+,29-,30+/m1/s1		chebi:25235	chebi:36130	chebi:33857	chebi:51689	chebi:35871		reaxys	7840168;	;formula	C30H40O6
chebi:95123				6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nona(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone		FCFNRCROJUBPLU-UHFFFAOYSA-N	1111.324	InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)	C54H90N6O18	CC1C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C		chebi:35213		lincs	LSM-6389;	;formula	C54H90N6O18
chebi:50063				ent-pimara-8(14),15-diene		XDSYKASBVOZOAG-JYBIWHBTSA-N	C20H32	272.46808	[H][C@@]12CC[C@](C)(C=C)C=C1CC[C@]1([H])C(C)(C)CCC[C@@]21C	InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m1/s1	5beta,9beta,10alpha,13alpha-pimara-8(14),15-diene		chebi:50062		beilstein	3092745	4678476;	;kegg	C18228;	;formula	C20H32
chebi:59141				phanquone		C12H6N2O2	Entobex	210.18820	O=C1C(=O)c2ncccc2-c2cccnc12	phanquinonum	Phanchinonum	4,7-Phenanthrolene-5,6-quinone	InChI=1S/C12H6N2O2/c15-11-9-7(3-1-5-13-9)8-4-2-6-14-10(8)12(11)16/h1-6H	VLPADTBFADIFKG-UHFFFAOYSA-N	4,7-phenanthroline-5,6-dione	Enthohex	fanquinona	4,7-Phenanthroline-5,6-dione	Phanquinone		chebi:25622		wikipedia	Phanquinone;	;cas	84-12-8;	;formula	C12H6N2O2;	;gmelin	365810;	;beilstein	160657;	;patent	WO0040244	EP1140090	US7030136	US2003055078;	;reaxys	160657;	;pmid	1918871	1650428	7029215	3515	16833084	7022141
chebi:15942		chebi:11520	chebi:19466		2-aminobenzenesulfonate		2-aminobenzenesulfonate	172.18278	Nc1ccccc1S([O-])(=O)=O	C6H6NO3S	ZMCHBSMFKQYNKA-UHFFFAOYSA-M	InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1		chebi:22493		um-bbd_compid	c0245;	;kegg	C06333;	;formula	C6H6NO3S;	;gmelin	329530;	;beilstein	3906548;	;metacyc	2-AMINOBENZENESULFONATE;	;reaxys	3906548
chebi:22289				aldaric acid anion		aldarate	aldaric acid anions	aldarates		chebi:35693	chebi:33721		formula	
chebi:81216				Chrysanthetriol		C15H26O3	254.36510	CC(C)(O)[C@@H]1CCC(=C)[C@@H](O)CCC(=C)[C@@H](O)C1	ZJQHXIIOVKOVID-RDBSUJKOSA-N	InChI=1S/C15H26O3/c1-10-5-7-12(15(3,4)18)9-14(17)11(2)6-8-13(10)16/h12-14,16-18H,1-2,5-9H2,3-4H3/t12-,13+,14+/m1/s1				kegg	C17610;	;formula	C15H26O3
chebi:103710				1-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		604.781	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43	UBYZDEGPUXBRQE-PHAQOQMTSA-N	C35H48N4O5	InChI=1S/C35H48N4O5/c1-24-21-39(25(2)23-40)34(41)30-20-28(37(4)5)17-18-32(30)44-26(3)12-9-10-19-43-33(24)22-38(6)35(42)36-31-16-11-14-27-13-7-8-15-29(27)31/h7-8,11,13-18,20,24-26,33,40H,9-10,12,19,21-23H2,1-6H3,(H,36,42)/t24-,25+,26+,33-/m1/s1		chebi:24995		lincs	LSM-15054;	;formula	C35H48N4O5
chebi:95133				LSM-6401		CN1CCC23C4NC5=CC=CC=C5C2(C1NC6=CC=CC=C36)CCN4C	346.469	C22H26N4	XSYCDVWYEVUDKQ-UHFFFAOYSA-N	InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3				lincs	LSM-6401;	;formula	C22H26N4
chebi:62594				(2R)-2-[(1R)-1-hydroxy-19-\{(1R,2R)-2-[(2R,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl\}nonadecyl]hexacosanoic acid		(2R)-2-[(1R)-1-hydroxy-19-{(1R,2R)-2-[(2R,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl}nonadecyl]hexacosanoic acid	C88H174O4	1296.32080	CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O	WKMCKGUOFOKHPR-DYTYEKQISA-N	InChI=1S/C88H174O4/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-34-41-47-53-59-65-71-77-84(88(90)91)86(89)78-72-66-60-54-48-42-35-31-30-33-40-46-52-58-64-70-76-83-80-85(83)81(3)74-68-62-56-50-44-38-36-37-43-49-55-61-67-73-79-87(92-5)82(4)75-69-63-57-51-45-39-32-23-21-19-17-15-13-11-9-7-2/h81-87,89H,6-80H2,1-5H3,(H,90,91)/t81-,82+,83-,84-,85-,86-,87+/m1/s1		chebi:62583		pmid	20875402;	;formula	C88H174O4
chebi:93526				N-(3-oxo-2-phenyl-1,2-benzothiazol-6-yl)acetamide		C15H12N2O2S	InChI=1S/C15H12N2O2S/c1-10(18)16-11-7-8-13-14(9-11)20-17(15(13)19)12-5-3-2-4-6-12/h2-9H,1H3,(H,16,18)	284.335	CC(=O)NC1=CC2=C(C=C1)C(=O)N(S2)C3=CC=CC=C3	MUZGWPOHOQOQKK-UHFFFAOYSA-N				lincs	LSM-3953;	;formula	C15H12N2O2S
chebi:122333				N-[(2R,3S,6R)-6-[2-[[(2,5-difluoroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide		C21H30F2N4O5	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)NC2=C(C=CC(=C2)F)F)CO)NC(=O)CN3CCOCC3	ULTMRAJJWBMPBO-AYBZRNKSSA-N	456.484	InChI=1S/C21H30F2N4O5/c22-14-1-3-16(23)18(11-14)26-21(30)24-6-5-15-2-4-17(19(13-28)32-15)25-20(29)12-27-7-9-31-10-8-27/h1,3,11,15,17,19,28H,2,4-10,12-13H2,(H,25,29)(H2,24,26,30)/t15-,17+,19+/m1/s1		chebi:22475		lincs	LSM-33776;	;formula	C21H30F2N4O5
chebi:224037				3-sulfinato-L-alaninate(2-)		151.14100	InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-2/t2-/m0/s1	C3H5NO4S	3-sulfinato-L-alaninate dianion	3-sulfinato-L-alaninate	N[C@@H](CS([O-])=O)C([O-])=O	(2R)-2-amino-3-sulfinatopropanoate	ADVPTQAUNPRNPO-REOHCLBHSA-L		chebi:59814		formula	C3H5NO4S
chebi:100708				2-[(2R,3R,6R)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(4-morpholinyl)propyl]acetamide		C21H30FN3O6S	XLDWFJCTUAPIOT-UHOSZYNNSA-N	InChI=1S/C21H30FN3O6S/c22-17-4-1-2-5-20(17)32(28,29)24-18-7-6-16(31-19(18)15-26)14-21(27)23-8-3-9-25-10-12-30-13-11-25/h1-2,4-7,16,18-19,24,26H,3,8-15H2,(H,23,27)/t16-,18+,19-/m0/s1	471.545	C1COCCN1CCCNC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3F		chebi:35358		lincs	LSM-12082;	;formula	C21H30FN3O6S
chebi:75807				myricetin 3-O-glucuronide		InChI=1S/C21H18O14/c22-6-3-7(23)11-10(4-6)33-17(5-1-8(24)12(26)9(25)2-5)18(13(11)27)34-21-16(30)14(28)15(29)19(35-21)20(31)32/h1-4,14-16,19,21-26,28-30H,(H,31,32)/t14-,15-,16+,19-,21+/m0/s1	494.35920	myricetin 3-O-beta-D-glucoronopyranoside	C21H18O14	myricetin 3-O-beta-D-glucopyranosiduronic acid	O[C@H]1[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	MBWOCQLTCWTIJE-ZUGPOPFOSA-N	5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl beta-D-glucopyranosiduronic acid		chebi:75806		reaxys	7401903;	;formula	C21H18O14;	;lipid_maps_instance	LMPK12112437
chebi:97336				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide		466.454	C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)NC2=CC=C(C=C2)C(F)(F)F)CO)NC(=O)C3=CN=CC=C3	C22H25F3N4O4	InChI=1S/C22H25F3N4O4/c23-22(24,25)15-3-5-16(6-4-15)28-21(32)27-11-9-17-7-8-18(19(13-30)33-17)29-20(31)14-2-1-10-26-12-14/h1-6,10,12,17-19,30H,7-9,11,13H2,(H,29,31)(H2,27,28,32)/t17-,18+,19-/m0/s1	JHFKDWZHMFMOKL-OTWHNJEPSA-N				lincs	LSM-8715;	;formula	C22H25F3N4O4
chebi:96122				N-[[(4S,5R)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@H](C)CO	InChI=1S/C30H32FN3O5S/c1-21-18-34(22(2)20-35)40(37,38)29-11-9-23(8-10-25-6-4-5-7-26(25)31)16-27(29)39-28(21)19-33(3)30(36)17-24-12-14-32-15-13-24/h4-7,9,11-16,21-22,28,35H,17-20H2,1-3H3/t21-,22+,28-/m0/s1	FRFGYBSWUNYCIP-TYPXCFOJSA-N	C30H32FN3O5S	565.658				lincs	LSM-7501;	;formula	C30H32FN3O5S
chebi:5301				Geniposidic acid		ZJDOESGVOWAULF-OGJQONSISA-N	C16H22O10	374.341	Geniposidic acid	InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1	OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3CC=C(CO)[C@@H]23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O				cas	27741-01-1;	;kegg	C11673;	;knapsack	C00010564;	;formula	C16H22O10
chebi:100549				2-[(2S,4aR,12aS)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		WCNQFBRPFNRKRV-DANFDKMISA-N	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4F)CC(=O)NC5CC6=CC=CC=C6C5	C31H32FN3O6S	593.668	InChI=1S/C31H32FN3O6S/c1-35-26-12-11-23(17-30(36)33-22-14-19-6-2-3-7-20(19)15-22)41-28(26)18-40-27-13-10-21(16-24(27)31(35)37)34-42(38,39)29-9-5-4-8-25(29)32/h2-10,13,16,22-23,26,28,34H,11-12,14-15,17-18H2,1H3,(H,33,36)/t23-,26+,28+/m0/s1		chebi:35358		lincs	LSM-11923;	;formula	C31H32FN3O6S
chebi:67071				phosphatidylcholine O-38:0		phosphatidylcholine(O-38:0)	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	C46H94NO7P	PC O-38:0	803.67675	GPCho(O-38:0)	PC(O-38:0)		chebi:68489		formula	C46H94NO7P
chebi:131279				(5R,6R,9S)-14-[[cyclobutyl(oxo)methyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		InChI=1S/C26H40N4O5/c1-16(2)27-26(33)30-13-17(3)23(34-6)14-29(5)25(32)21-11-10-20(12-22(21)35-15-18(30)4)28-24(31)19-8-7-9-19/h10-12,16-19,23H,7-9,13-15H2,1-6H3,(H,27,33)(H,28,31)/t17-,18+,23+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	C26H40N4O5	SZRRAHWFAJRXLY-STSQHVNTSA-N	488.621		chebi:24995		lincs	LSM-26697;	;formula	C26H40N4O5
chebi:129274				(1R)-N-cyclopentyl-1-(hydroxymethyl)-7-methoxy-1'-(2-methoxy-1-oxoethyl)-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		470.562	FQRIKMOYJAQYSC-FQEVSTJZSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)COC)C(=O)NC5CCCC5)CO	C25H34N4O5	InChI=1S/C25H34N4O5/c1-27-19-10-17(34-3)8-9-18(19)22-23(27)20(11-30)29(24(32)26-16-6-4-5-7-16)15-25(22)13-28(14-25)21(31)12-33-2/h8-10,16,20,30H,4-7,11-15H2,1-3H3,(H,26,32)/t20-/m0/s1				lincs	LSM-40825;	;formula	C25H34N4O5
chebi:123360				8-(2,5-dimethylphenoxy)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione		340.377	JJVPINNJXFOOJE-UHFFFAOYSA-N	C18H20N4O3	CC1=CC(=C(C=C1)C)OC2=NC3=C(N2CC=C)C(=O)N(C(=O)N3C)C	InChI=1S/C18H20N4O3/c1-6-9-22-14-15(20(4)18(24)21(5)16(14)23)19-17(22)25-13-10-11(2)7-8-12(13)3/h6-8,10H,1,9H2,2-5H3				lincs	LSM-34802;	;formula	C18H20N4O3
chebi:116427				2-cyano-N,N-diethyl-2-(phenylhydrazinylidene)ethanimidamide		InChI=1S/C13H17N5/c1-3-18(4-2)13(15)12(10-14)17-16-11-8-6-5-7-9-11/h5-9,15-16H,3-4H2,1-2H3	C13H17N5	243.308	CCN(CC)C(=N)C(=NNC1=CC=CC=C1)C#N	XHKGNGBBOJVQME-UHFFFAOYSA-N				lincs	LSM-27881;	;formula	C13H17N5
chebi:33023				8beta-prostane		280.53160	UKVVPDHLUHAJNZ-UXHICEINSA-N	C20H40	(8beta)-prostane	(1R,2S)-1-heptyl-2-octylcyclopentane	InChI=1S/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20+/m1/s1	[H][C@@]1(CCCCCCC)CCC[C@]1([H])CCCCCCCC	8-isoprostane	8beta-prostane		chebi:37615		cas	155976-51-5;	;formula	C20H40
chebi:127315				4-[4-[(6R,7R,8R)-4-(2-cyclopropyl-1-oxoethyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]-N,N-dimethylbenzamide		461.554	InChI=1S/C27H31N3O4/c1-28(2)27(34)21-11-7-19(8-12-21)18-5-9-20(10-6-18)26-22-14-29(24(32)13-17-3-4-17)15-25(33)30(22)23(26)16-31/h5-12,17,22-23,26,31H,3-4,13-16H2,1-2H3/t22-,23-,26+/m0/s1	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5CC5	UXHPJSJBAOCQQE-JCYRPKCISA-N	C27H31N3O4				lincs	LSM-38874;	;formula	C27H31N3O4
chebi:75152				1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoserine(1-)		1-(alk-1-enyl)-2-acyl-3-sn-phosphatidyl-L-serine(1-)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC=C[*])OC([*])=O)C([O-])=O	C9H13NO9PR2	1-alkenyl-2-acyl-sn-glycero-3-phosphoserine(1-)	1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoserine		chebi:62643		formula	C9H13NO9PR2
chebi:75550				1-stearoyl-sn-glycerol		sn-1-octadecanoyl-monoglyceride	MG (18:0/0:0/0:0)	(S)-1-monostearin	(2S)-2,3-dihydroxypropyl octadecanoate	VBICKXHEKHSIBG-FQEVSTJZSA-N	InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m0/s1	(S)-(+)-1-O-stearoylglycerol	1-octadecanoyl-sn-glycerol	C21H42O4	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO	358.55580		chebi:64683	chebi:75555		reaxys	5746234;	;formula	C21H42O4
chebi:51250				Alexa Fluor 594 para-isomer		819.85550	InChI=1S/C39H37N3O13S2/c1-38(2)16-21(18-56(48,49)50)24-12-27-31(14-29(24)40(38)5)54-32-15-30-25(22(19-57(51,52)53)17-39(3,4)41(30)6)13-28(32)35(27)26-11-20(7-8-23(26)36(45)46)37(47)55-42-33(43)9-10-34(42)44/h7-8,11-17H,9-10,18-19H2,1-6H3,(H2-,45,46,48,49,50,51,52,53)	KJIGIGGGBKHAAA-UHFFFAOYSA-N	CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=CC1(C)C)c1cc(ccc1C(O)=O)C(=O)ON1C(=O)CCC1=O	C39H37N3O13S2	[6-(2-carboxy-5-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-1,2,2,10,10,11-hexamethyl-8-(sulfomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-4-yl]methanesulfonate		chebi:51248		formula	C39H37N3O13S2
chebi:70285				Epoxypholamin E, (rel)-		376.48650	InChI=1S/C22H32O5/c1-12-6-7-15-20(3,8-5-9-21(15,4)19(25)26)14(12)11-22-16(23)10-13(2)17(24)18(22)27-22/h6,10,14-18,23-24H,5,7-9,11H2,1-4H3,(H,25,26)/t14-,15+,16?,17?,18+,20+,21+,22-/m0/s1	[H][C@]12O[C@@]1(C[C@H]1C(C)=CC[C@]3([H])[C@]1(C)CCC[C@@]3(C)C(O)=O)C(O)C=C(C)C2O	OQFXTROEGKHUNA-FUOIZCMPSA-N	C22H32O5				chemspider	27022536;	;pmid	21114274;	;formula	C22H32O5
chebi:67793				Blumeaene L		C17H26O5	InChI=1S/C17H26O5/c1-9(2)12-8-13(22-11(4)18)16(5,20)17(21)7-6-10(3)14(17)15(12)19/h9,12-13,20-21H,6-8H2,1-5H3/t12-,13-,16+,17-/m0/s1	310.38530	CC(C)[C@@H]1C[C@H](OC(C)=O)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O	LUYQEWSARXYGQZ-CLROSIBMSA-N				pmid	21319848;	;formula	C17H26O5
chebi:98084				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide		InChI=1S/C29H39N3O7S/c1-37-24-7-10-26(11-8-24)40(35,36)32-18-23(33)19-38-20-28-27(32)12-9-25(39-28)15-29(34)30-22-13-14-31(17-22)16-21-5-3-2-4-6-21/h2-8,10-11,22-23,25,27-28,33H,9,12-20H2,1H3,(H,30,34)/t22-,23+,25-,27+,28-/m0/s1	573.703	IXXIZSABFJAVRH-FVWWXAAGSA-N	C29H39N3O7S	COC1=CC=C(C=C1)S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)N[C@H]4CCN(C4)CC5=CC=CC=C5)O		chebi:35358		lincs	LSM-9463;	;formula	C29H39N3O7S
chebi:80601				Carbamazepine-o-quinone		NC(=O)n1c2ccccc2ccc2cc(=O)c(=O)cc12	C15H10N2O3	InChI=1S/C15H10N2O3/c16-15(20)17-11-4-2-1-3-9(11)5-6-10-7-13(18)14(19)8-12(10)17/h1-8H,(H2,16,20)	266.25150	GONNJNYLBPEEPH-UHFFFAOYSA-N		chebi:25622		kegg	C16606;	;formula	C15H10N2O3
chebi:123788				1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C30H41F3N4O5	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CNC	594.667	InChI=1S/C30H41F3N4O5/c1-19-17-37(20(2)18-38)28(39)25-15-24(36-29(40)35-23-10-8-22(9-11-23)30(31,32)33)12-13-26(25)42-21(3)7-5-6-14-41-27(19)16-34-4/h8-13,15,19-21,27,34,38H,5-7,14,16-18H2,1-4H3,(H2,35,36,40)/t19-,20+,21-,27+/m0/s1	JTLOVMZMVDHICP-ZZWZOVRCSA-N		chebi:24995		lincs	LSM-35230;	;formula	C30H41F3N4O5
chebi:63743				dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose		InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1	dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactose	thymidine 5'-{3-[3-acetamido-3,6-dideoxy-alpha-D-galactopyranosyl] dihydrogen diphosphate}	dTDP-3-acetamido-3-deoxy-alpha-D-fucopyranose	C18H29N3O15P2	589.38150	CWQDRZJUANNJKC-HYPDDMKDSA-N	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](NC(C)=O)[C@H]1O				pmid	12740380;	;formula	C18H29N3O15P2
chebi:84907				26-methylheptacosanoic acid		26-methylheptacosanoic acid	Isomontanic acid	InChI=1S/C28H56O2/c1-27(2)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28(29)30/h27H,3-26H2,1-2H3,(H,29,30)	424.74300	GCUBDUZUXAQLEY-UHFFFAOYSA-N	CC(C)CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	C28H56O2		chebi:27283	chebi:39417	chebi:62499		reaxys	1801614;	;formula	C28H56O2;	;lipid_maps_instance	LMFA01020026
chebi:64916		chebi:64923		inositol phosphoceramide(1-)		ceramide phosphoinositol	inositol phosphoceramide	C10H17NO11PR2	ceramide phosphoinositol(1-)	O[C@H]([*])[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O		chebi:62643		formula	C10H17NO11PR2
chebi:121687				N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-hydroxy-1-(4-methylphenyl)-4-oxo-2-pyrimidinyl]thio]acetamide		C25H21N3O3S	CC1=CC=C(C=C1)N2C(=CC(=O)N=C2SCC(=O)NC3=C4C=CC=C5C4=C(CC5)C=C3)O	InChI=1S/C25H21N3O3S/c1-15-5-10-18(11-6-15)28-23(31)13-21(29)27-25(28)32-14-22(30)26-20-12-9-17-8-7-16-3-2-4-19(20)24(16)17/h2-6,9-13,31H,7-8,14H2,1H3,(H,26,30)	ZQNUNQRGOJDGNG-UHFFFAOYSA-N	443.520				lincs	LSM-33130;	;formula	C25H21N3O3S
chebi:66828				orbiculin G		InChI=1S/C38H40O9/c1-23-21-29(44-33(40)25-15-9-6-10-16-25)32(43-24(2)39)37(5)30(45-34(41)26-17-11-7-12-18-26)22-28-31(38(23,37)47-36(28,3)4)46-35(42)27-19-13-8-14-20-27/h6-20,23,28-32H,21-22H2,1-5H3/t23-,28-,29+,30+,31-,32+,37-,38-/m1/s1	640.71880	(3R,5S,5aR,6R,7S,9R,9aS,10R)-6-(acetyloxy)-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine-5,7,10-triyl tribenzoate	C38H40O9	[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1)OC(=O)c1ccccc1	ULAZFRGMLIIKAD-MNRUEBDGSA-N	1beta-acetoxy-2beta,6alpha,9alpha-tribenzoyloxy-dihydro-beta-agarofuran		chebi:36054	chebi:47622	chebi:37407		pmid	10346948	17315960;	;formula	C38H40O9;	;reaxys	8373955
chebi:113880				1-[[(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		523.625	InChI=1S/C28H37N5O5/c1-19-16-33(20(2)18-34)27(35)24-14-21(8-7-13-31(3)4)15-29-26(24)38-25(19)17-32(5)28(36)30-22-9-11-23(37-6)12-10-22/h9-12,14-15,19-20,25,34H,13,16-18H2,1-6H3,(H,30,36)/t19-,20-,25+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO	C28H37N5O5	HTMGNWWTKIFEMM-FHAGJXEFSA-N				lincs	LSM-25312;	;formula	C28H37N5O5
chebi:118558				N-[(3-fluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		ORVKPQZRJOTCIB-UFYCRDLUSA-N	C23H23F4N3O4	InChI=1S/C23H23F4N3O4/c24-16-3-1-2-14(10-16)12-28-21(32)11-18-8-9-19(20(13-31)34-18)30-22(33)29-17-6-4-15(5-7-17)23(25,26)27/h1-10,18-20,31H,11-13H2,(H,28,32)(H2,29,30,33)/t18-,19-,20-/m0/s1	C1=CC(=CC(=C1)F)CNC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	481.441				lincs	LSM-30007;	;formula	C23H23F4N3O4
chebi:32777				D-tyrosinyl radical		D-tyrosine(.)	{4-[(2R)-2-amino-2-carboxyethyl]phenyl}oxidanyl	D-tyrosine radical	C9H10NO3	InChI=1S/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5,10H2,(H,12,13)/t8-/m1/s1	D-tyrosinyl	N[C@H](Cc1ccc([O])cc1)C(O)=O	BSOLAQMZTBVZLA-MRVPVSSYSA-N	180.18064		chebi:32783		formula	C9H10NO3
chebi:128606				N-[[(2R,3R,4S)-1-acetyl-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-(2-methylpropyl)acetamide		MOQWWGLMIBTJIO-RBZQAINGSA-N	CC(C)CN(C[C@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCC3)C(=O)C	398.539	C24H34N2O3	InChI=1S/C24H34N2O3/c1-16(2)13-25(17(3)28)14-22-24(23(15-27)26(22)18(4)29)21-11-9-20(10-12-21)19-7-5-6-8-19/h7,9-12,16,22-24,27H,5-6,8,13-15H2,1-4H3/t22-,23+,24+/m0/s1				lincs	LSM-40160;	;formula	C24H34N2O3
chebi:96764				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-2-naphthalenesulfonamide		InChI=1S/C26H35N5O5S/c1-19-15-30(20(2)17-32)26(33)9-6-12-31-23(14-27-28-31)18-36-25(19)16-29(3)37(34,35)24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13-14,19-20,25,32H,6,9,12,15-18H2,1-3H3/t19-,20+,25+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC4=CC=CC=C4C=C3)[C@@H](C)CO	C26H35N5O5S	529.654	KFMYUMLTCHBBFY-RNHFSVANSA-N				lincs	LSM-8143;	;formula	C26H35N5O5S
chebi:110722				4-chloro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C23H30ClN3O5S	JZMVFBXUMGVJNA-PONJGIIJSA-N	496.021	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-21-11-18(26-33(29,30)19-8-5-17(24)6-9-19)7-10-20(21)23(28)27(3)13-22(15)31-4/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16-,22+/m0/s1		chebi:24995		lincs	LSM-22167;	;formula	C23H30ClN3O5S
chebi:76071				2-oleoyl-sn-glycero-3-phosphocholine		2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	2-18:1(omega-9) LPC	521.66730	PC(0:0/18:1(9Z))	(2R)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate	InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1	PC(0:0/18:1)	C26H52NO7P	SULIDBRAXVDKBU-PTGWMXDISA-N	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C		chebi:76083		hmdb	HMDB61701;	;reaxys	9025730;	;formula	C26H52NO7P;	;lipid_maps_instance	LMGP01050082
chebi:88622				9-Methyldodecanoic acid		214.345	9-methyldodecanoic acid	NQWYEPPIHUGBHF-UHFFFAOYSA-N	InChI=1S/C13H26O2/c1-3-9-12(2)10-7-5-4-6-8-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)	C13H26O2	9-Methyldodecanoate	CCCC(C)CCCCCCCC(=O)O		chebi:59554		hmdb	HMDB61828;	;pmid	4712564	11016612	7173201	24421258	6831490	8896355;	;formula	C13H26O2
chebi:37837		chebi:35630	chebi:37836		2-naphthylacetic acid		InChI=1S/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)	OC(=O)Cc1ccc2ccccc2c1	2-(2-Naphthyl)acetic acid	2-Naphthaleneacetic acid	naphthalen-2-ylacetic acid	beta-Naphthylacetic acid	C12H10O2	VIBOGIYPPWLDTI-UHFFFAOYSA-N	beta-Naphthaleneacetic acid	186.20660		chebi:35629		cas	581-96-4;	;formula	C12H10O2	186.20660;	;gmelin	185326;	;beilstein	972039;	;pmid	6613158	3660852;	;reaxys	973396
chebi:52014				di-8-ANEPPS dye		[H]C(=C([H])c1cccc2c(cccc12)N(CCCCCCCC)CCCCCCCC)c1cc[n+](CCCS([O-])(=O)=O)cc1	592.87500	FXGJVSDFWOMWKJ-UHFFFAOYSA-N	InChI=1S/C36H52N2O3S/c1-3-5-7-9-11-13-27-38(28-14-12-10-8-6-4-2)36-21-16-19-34-33(18-15-20-35(34)36)23-22-32-24-29-37(30-25-32)26-17-31-42(39,40)41/h15-16,18-25,29-30H,3-14,17,26-28,31H2,1-2H3	3-(4-{2-[5-(dioctylamino)-1-naphthyl]vinyl}pyridinium-1-yl)propane-1-sulfonate	C36H52N2O3S				formula	C36H52N2O3S
chebi:108253				N-(2-methoxyethyl)-3-methyl-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxamide		337.373	InChI=1S/C19H19N3O3/c1-12-3-6-17-14(9-12)11-25-19-15-5-4-13(10-16(15)21-22(17)19)18(23)20-7-8-24-2/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,23)	XCUSFBCLMOHZJW-UHFFFAOYSA-N	C19H19N3O3	CC1=CC2=C(C=C1)N3C(=C4C=CC(=CC4=N3)C(=O)NCCOC)OC2				lincs	LSM-19630;	;formula	C19H19N3O3
chebi:49193				diterpene lactone		diterpene lactones		chebi:37668		formula	
chebi:645509		chebi:4603	chebi:210872		diltiazem hydrochloride		(+)-5-(2-(dimethylamino)ethyl)-cis-2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one acetate ester monohydrochloride	InChI=1S/C22H26N2O4S.ClH/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;/h5-12,20-21H,13-14H2,1-4H3;1H/t20-,21+;/m1./s1	(2S-cis)-3-acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one monohydrochloride	2-[(2S,3S)-3-(acetyloxy)-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]-N,N-dimethylethanaminium chloride	HDRXZJPWHTXQRI-BHDTVMLSSA-N	diltiazem HCl	450.97900	Cl.COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O	C22H27ClN2O4S	Diltiazem hydrochloride	Acetic acid (2S,3S)-5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester; hydrochloride	(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate hydrochloride				cas	33286-22-5;	;beilstein	4228706;	;kegg	D00616;	;formula	C22H27ClN2O4S;	;drugbank	DB00343
chebi:37662				aldehydo-galactose		C6H12O6	rel-(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal	aldehydo-galactose		chebi:28260		formula	C6H12O6
chebi:31050				104-1		C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c1ccc2C(=O)c3c(C(=O)c2c1O)c(O)cc1C[C@@](C)(O)CC(=O)c31	InChI=1S/C25H24O9/c1-9-21(29)14(27)6-16(34-9)11-3-4-12-18(22(11)30)24(32)19-13(26)5-10-7-25(2,33)8-15(28)17(10)20(19)23(12)31/h3-5,9,14,16,21,26-27,29-30,33H,6-8H2,1-2H3/t9-,14-,16-,21-,25-/m1/s1	468.454	104-1	C25H24O9	RPINDSDUVXDEGE-WUZSHGJPSA-N				kegg	C12403;	;formula	C25H24O9
chebi:91681				N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-phenylacetamide		367.393	XJHRZIVGSPMPFJ-UHFFFAOYSA-N	C21H19F2N3O	C1CC(C2=C(C1)N(N=C2)C3=C(C=C(C=C3)F)F)NC(=O)CC4=CC=CC=C4	InChI=1S/C21H19F2N3O/c22-15-9-10-20(17(23)12-15)26-19-8-4-7-18(16(19)13-24-26)25-21(27)11-14-5-2-1-3-6-14/h1-3,5-6,9-10,12-13,18H,4,7-8,11H2,(H,25,27)				lincs	LSM-1522;	;formula	C21H19F2N3O
chebi:62877				2-deoxy-D-ribofuranose 5-phosphate(2-)		2-deoxy-D-erythro-pentofuranose 5-phosphate	212.09450	2-deoxy-5-O-phosphonato-D-erythro-pentofuranose	C5H9O7P	OC1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1	InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5?/m0/s1	[(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl phosphate	[(2R,3S)-3,5-dihydroxytetrahydrofuran-2-yl]methyl phosphate	KKZFLSZAWCYPOC-PYHARJCCSA-L				reaxys	4474219;	;formula	C5H9O7P;	;metacyc	DEOXY-RIBOSE-5P
chebi:113456				3-fluoro-N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		HYLLQKBLPQWSSO-FVJLSDCUSA-N	InChI=1S/C22H32FN5O5S/c1-16-11-28(17(2)14-29)22(30)8-5-9-27-12-19(24-25-27)15-33-21(16)13-26(3)34(31,32)20-7-4-6-18(23)10-20/h4,6-7,10,12,16-17,21,29H,5,8-9,11,13-15H2,1-3H3/t16-,17+,21-/m0/s1	C22H32FN5O5S	497.585	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-24863;	;formula	C22H32FN5O5S
chebi:16743		chebi:13024	chebi:21096		D-tagatose 1,6-bisphosphate		1,6-di-O-phosphono-D-lyxo-hex-2-ulose	D-lyxo-hex-2-ulose 1,6-bis(dihydrogen phosphate)	D-tagatose 1,6-bis(dihydrogen phosphate)	C6H14O12P2	340.11568	1,6-di-O-phosphono-D-tagatose				pmid	12003946;	;formula	C6H14O12P2
chebi:15947		chebi:12448	chebi:21594	chebi:7182		N-acetyl-beta-D-glucosaminylamine		N-acetyl-beta-D-glucosaminylamine	N-Acetyl-beta-D-glucosaminylamine	2-acetamido-2-deoxy-beta-D-glucopyranosylamine	CC(=O)N[C@H]1[C@H](N)O[C@H](CO)[C@@H](O)[C@@H]1O	MCGXOCXFFNKASF-FMDGEEDCSA-N	220.22312	C8H16N2O5	InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1				kegg	C01239;	;formula	C8H16N2O5
chebi:116373				3-acetyl-2-methylbenzo[f]benzofuran-4,9-dione		InChI=1S/C15H10O4/c1-7(16)11-8(2)19-15-12(11)13(17)9-5-3-4-6-10(9)14(15)18/h3-6H,1-2H3	C15H10O4	CC1=C(C2=C(O1)C(=O)C3=CC=CC=C3C2=O)C(=O)C	254.238	WFPANMVZXCWYIG-UHFFFAOYSA-N				lincs	LSM-27827;	;formula	C15H10O4
chebi:87450				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc		Neu5Aca2-3Galb1-3GlcNAcb1-3GalNAca	C33H55N3O24	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	InChI=1S/C33H55N3O24/c1-9(41)34-17-12(44)4-33(32(52)53,59-27(17)20(46)13(45)5-37)60-28-23(49)16(8-40)56-31(24(28)50)58-26-19(36-11(3)43)30(55-15(7-39)22(26)48)57-25-18(35-10(2)42)29(51)54-14(6-38)21(25)47/h12-31,37-40,44-51H,4-8H2,1-3H3,(H,34,41)(H,35,42)(H,36,43)(H,52,53)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22+,23-,24+,25+,26+,27+,28-,29-,30-,31-,33-/m0/s1	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine	877.79550	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-alpha-D-GalNAc	XUODHOBHGNCZSD-ZQZDFFEHSA-N	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]4NC(C)=O)[C@@H]3NC(C)=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O				pmid	25568069;	;formula	C33H55N3O24
chebi:69781				chlorajaponilide E, (rel)-		InChI=1S/C36H42O12/c1-7-14(2)29(40)46-13-34(43)20-8-18(20)32(4)22(34)10-17-16(12-37)31(42)47-36(17)23(32)11-35(48-44)21-9-19(21)33(5)27(35)25(36)24(26(38)28(33)39)15(3)30(41)45-6/h7,18-23,28,37,39,43-44H,8-13H2,1-6H3/b14-7+,24-15-/t18-,19-,20+,21+,22-,23+,28+,32+,33+,34+,35+,36+/m1/s1	C36H42O12	UCIMZKYTYXUXCC-YJTVKYOCSA-N	[H][C@]12C[C@@]1([H])[C@@]1(C)[C@@]([H])(CC3=C(CO)C(=O)O[C@@]33C4=C5[C@@](C)([C@@H](O)C(=O)C\\4=C(\\C)C(=O)OC)[C@]4([H])C[C@]4([H])[C@]5(C[C@@]13[H])OO)[C@]2(O)COC(=O)C(\\C)=C\\C	666.71150				pmid	21650224;	;formula	C36H42O12
chebi:29676				Saphenic acid		268.268	CC(O)c1cccc2nc3c(cccc3nc12)C(O)=O	OWDPOEGUZYTAJW-UHFFFAOYSA-N	C15H12N2O3	Saphenic acid	InChI=1S/C15H12N2O3/c1-8(18)9-4-2-6-11-13(9)16-12-7-3-5-10(15(19)20)14(12)17-11/h2-8,18H,1H3,(H,19,20)				kegg	C12117;	;knapsack	C00017629;	;formula	C15H12N2O3
chebi:55393				(S)-piperazine-2-carboxylate		129.13720	InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/p-1/t4-/m0/s1	[O-]C(=O)[C@@H]1CNCCN1	(2S)-piperazine-2-carboxylate	JSSXHAMIXJGYCS-BYPYZUCNSA-M	C5H9N2O2		chebi:33558		formula	C5H9N2O2
chebi:90471				beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-Cer(d20:1)(1-)		[C@@]1(O[C@H]([C@H](NC(=O)C)[C@H](C1)O)[C@@H]([C@H](O)CO)O)(C(=O)[O-])O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O	beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1)-Cer(d20:1)(1-)	ganglioside GM2(d20:1)(1-)	N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acyleicosasphing-4-enine	N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylicosasphingosine(1-)	N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylicosasphing-4-enine(1-)	C52H89N3O26R	1172.270		chebi:79218		formula	C52H89N3O26R
chebi:64810				dimethylbenzoic acid		dimethylbenzoic acids		chebi:22723		formula	
chebi:116816				N'-(1-methyl-4-pyrazolo[3,4-d]pyrimidinyl)-2-(1-naphthalenyl)acetohydrazide		XBCOAVSXMZFRMQ-UHFFFAOYSA-N	CN1C2=C(C=N1)C(=NC=N2)NNC(=O)CC3=CC=CC4=CC=CC=C43	InChI=1S/C18H16N6O/c1-24-18-15(10-21-24)17(19-11-20-18)23-22-16(25)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,10-11H,9H2,1H3,(H,22,25)(H,19,20,23)	332.360	C18H16N6O				lincs	LSM-28267;	;formula	C18H16N6O
chebi:85795				alpha-L-Fucp-(1->6)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->2)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-beta-D-GlcpNAc		alpha-L-Fuc-(1->6)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->2)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-Man-(1->6)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-beta-D-GlcNAc	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	6-deoxy-alpha-L-galactopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C82H137N5O60/c1-18-40(101)52(113)58(119)76(128-18)126-17-34-67(47(108)35(71(124)129-34)83-19(2)96)140-73-37(85-21(4)98)49(110)66(31(14-95)135-73)144-80-62(123)68(145-82-70(56(117)44(105)27(10-91)133-82)147-75-39(87-23(6)100)51(112)65(30(13-94)137-75)143-79-61(122)55(116)43(104)26(9-90)132-79)46(107)33(138-80)16-127-81-69(146-74-38(86-22(5)99)50(111)64(29(12-93)136-74)142-78-60(121)54(115)42(103)25(8-89)131-78)57(118)45(106)32(139-81)15-125-72-36(84-20(3)97)48(109)63(28(11-92)134-72)141-77-59(120)53(114)41(102)24(7-88)130-77/h18,24-82,88-95,101-124H,7-17H2,1-6H3,(H,83,96)(H,84,97)(H,85,98)(H,86,99)(H,87,100)/t18-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,59+,60+,61+,62-,63+,64+,65+,66+,67+,68-,69-,70-,71+,72+,73-,74-,75-,76+,77-,78-,79-,80-,81-,82+/m0/s1	alpha-L-fucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	SBJXTKJLOLZEJC-YFWGYQKQSA-N	C82H137N5O60	Galbeta1-4GlcNAcbeta1-6(Galbeta1-4GlcNAcbeta1-2)Manalpha1-6(Galbeta1-4GlcNAcbeta1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4(Fucalpha1-6)GlcNAcbeta	alpha-L-fucosyl-(1->6)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl-(1->6)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-N-acetyl-beta-D-glucosamine	2152.96270	Fucalpha1-6[Galbeta1-4GlcNAcbeta1-2(Galbeta1-4GlcNAcbeta1-6)Manalpha1-6(Galbeta1-4GlcNAcbeta1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4]GlcNAcbeta	Galb1-4GlcNAcb1-6(Galb1-4GlcNAcb1-2)Mana1-6(Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4(Fuca1-6)GlcNAcb				pmid	25568069;	;formula	C82H137N5O60
chebi:84712				beta-D-galactosyl-(1<->1')-N-hexacosanoylsphinganine		GTRFIKUZMLUSGB-JMPGNXEHSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	C50H99NO8	842.32300	N-[(2S,3R)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadecan-2-yl]hexacosanamide	N-(hexacosanoyl)-1-beta-galactosyl-sphinganine	GalCer(d18:0/26:0)	InChI=1S/C50H99NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h43-45,47-50,52-53,55-57H,3-42H2,1-2H3,(H,51,54)/t43-,44+,45+,47-,48-,49+,50+/m0/s1		chebi:82920		formula	C50H99NO8;	;lipid_maps_instance	LMSP0501AC15
chebi:69018				physalin D		InChI=1S/C28H32O11/c1-22-10-17-24(3)28-18(22)19(31)27(39-28,36-11-14(22)20(32)37-17)13-9-16(30)25(34)7-4-5-15(29)23(25,2)12(13)6-8-26(28,35)21(33)38-24/h4-5,12-14,16-18,30,34-35H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18-,22+,23-,24-,25-,26+,27+,28-/m0/s1	544.54710	C28H32O11	5alpha,6beta-dihydroxy-5,6-dihydrophysalin B	C[C@@]12OC(=O)[C@]3(O)CC[C@H]4[C@@H](C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]45C)[C@@]45O[C@@]13[C@@H](C4=O)[C@]1(C)C[C@H]2OC(=O)[C@@H]1CO5	DUGJJSWZRHBJJK-IFSNGKJOSA-N		chebi:51689	chebi:25000	chebi:37407		hmdb	HMDB34353;	;pmid	1622143	21269892	12203265	20645830	16451752	21954931;	;formula	C28H32O11;	;reaxys	9107516
chebi:6804				methacholine		Methacholine	Acetyl-beta-methylcholine	160.23406	C8H18NO2	Acetylmethylcholine	NZWOPGCLSHLLPA-UHFFFAOYSA-N	MCh	InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1	2-acetyloxy-N,N,N-trimethylpropan-1-aminium	CC(C[N+](C)(C)C)OC(C)=O		chebi:47622	chebi:35267		wikipedia	Methacholine;	;beilstein	1769932;	;lincs	LSM-6405;	;kegg	C07471;	;formula	C8H18NO2;	;cas	55-92-5;	;drugbank	DB06709;	;pmid	18775882	16477439	12128066	8124805	23429803	8420242	15275856	22826043	22981792	15694846	19589828
chebi:24455				guanosine phosphate		guanosine phosphates		chebi:24458		formula	
chebi:124899				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		395.452	InChI=1S/C22H25N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-11,13,15,18-20,26H,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18-,19-,20-/m1/s1	OQCXBRWJDZLXCP-HUYLIWGRSA-N	C22H25N3O4	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3		chebi:25529		lincs	LSM-36341;	;formula	C22H25N3O4
chebi:17960		chebi:1651		3-oxopropanoic acid		formylacetic acid	InChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)	C3H4O3	malonic semialdehyde	[H]C(=O)CC(O)=O	3-oxopropanoic acid	88.06206	OAKURXIZZOAYBC-UHFFFAOYSA-N		chebi:26643		cas	926-61-4;	;beilstein	1741700;	;kegg	C00222;	;gmelin	164397;	;formula	C3H4O3
chebi:30483				trihydridotellurate(1-)		[H][Te-]([H])[H]	trihydridotellurate(1-)	QVMUQQFHKKYKEH-UHFFFAOYSA-N	130.62382	H3Te	InChI=1S/H3Te/h1H3/q-1	tellanuide	[TeH3](-)	H3Te(-)				formula	H3Te
chebi:124988				ammonia dichloroplatinum(2+)		BSJGASKRWFKGMV-UHFFFAOYSA-L	InChI=1S/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+4/p-2	300.045	N.N.Cl[Pt+2]Cl	Cl2H6N2Pt				lincs	LSM-36449;	;formula	Cl2H6N2Pt
chebi:57389				pentanoyl-CoA(4-)		RXUATCUKICAIOA-ZMHDXICWSA-J	3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pentanoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)	pentanoyl-coenzyme A(4-)	pentanoyl-CoA tetraanion	pentanoyl-CoA	S-valeryl-CoA(4-)	CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1	S-valeryl-coenzyme A(4-)	valeryl-CoA(4-)	valeryl-coenzyme A(4-)	C26H40N7O17P3S	847.61900		chebi:58342		formula	C26H40N7O17P3S
chebi:124057				N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		596.759	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24+,25+,30+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	C33H48N4O6	DXYWKCBATINIRK-RZDWVWPCSA-N		chebi:24995		lincs	LSM-35499;	;formula	C33H48N4O6
chebi:64887				C20 sphinganine(1+)		icosasphinganine(1+)	CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO	C20H44NO2	icosadihydrosphingosine(1+)	330.56890	C20 sphinganine	C20 sphinganinium cation	UFMHYBVQZSPWSS-VQTJNVASSA-O	eicosasphinganine(1+)	C20 sphinganinium	d20:0(1+)	(2S,3R)-1,3-dihydroxyicosan-2-aminium	eicosadihydrosphingosine(1+)	InChI=1S/C20H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19-20,22-23H,2-18,21H2,1H3/p+1/t19-,20+/m0/s1		chebi:84410		metacyc	CPD-13611;	;formula	C20H44NO2
chebi:120620				1-[4-[[4-(2-chloro-6-nitrophenoxy)phenyl]methoxy]phenyl]ethanone		CC(=O)C1=CC=C(C=C1)OCC2=CC=C(C=C2)OC3=C(C=CC=C3Cl)[N+](=O)[O-]	QOHUQCONBIESPG-UHFFFAOYSA-N	397.809	InChI=1S/C21H16ClNO5/c1-14(24)16-7-11-17(12-8-16)27-13-15-5-9-18(10-6-15)28-21-19(22)3-2-4-20(21)23(25)26/h2-12H,13H2,1H3	C21H16ClNO5		chebi:35618		lincs	LSM-32062;	;formula	C21H16ClNO5
chebi:99356				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C28H27N3O7	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=CC=N6	517.531	InChI=1S/C28H27N3O7/c32-14-25-27-21(11-19(37-25)12-26(33)30-13-18-3-1-2-8-29-18)20-10-17(5-7-22(20)38-27)31-28(34)16-4-6-23-24(9-16)36-15-35-23/h1-10,19,21,25,27,32H,11-15H2,(H,30,33)(H,31,34)/t19-,21-,25-,27+/m0/s1	FEEKZGTVSGSFLP-GCMLAXDWSA-N				lincs	LSM-10735;	;formula	C28H27N3O7
chebi:86161				1,2-di-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine		C44H76NO8P	Phosphatidylcholine(18:3/18:3)	PC(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))	InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,42H,6-7,12-13,18-19,24-41H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-/t42-/m1/s1	PC(18:3/18:3)	GPCho(18:3w3/18:3w3)	PC(18:3w3/18:3w3)	(2R)-2,3-bis{[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	Phosphatidylcholine(18:3w3/18:3w3)	XXKFQTJOJZELMD-JICBSJGISA-N	PC(18:3n3/18:3n3)	778.04990	GPCho(18:3n3/18:3n3)	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC	GPCho(18:3/18:3)	Phosphatidylcholine(18:3n3/18:3n3)		chebi:66856		hmdb	HMDB08206;	;formula	C44H76NO8P;	;lipid_maps_instance	LMGP01010956
chebi:88136				N-acetyl-L-methionine sulfoximine		N-acetylmethionine sulfoximine	NBUSDVOJMKDYAH-TZKMECQKSA-N	OC(=O)[C@H](CCS(=N)(=O)C)NC(C)=O	(2S)-2-acetamido-4-(S-methanesulfonimidoyl)butanoic acid	C7H14N2O4S	InChI=1S/C7H14N2O4S/c1-5(10)9-6(7(11)12)3-4-14(2,8)13/h6,8H,3-4H2,1-2H3,(H,9,10)(H,11,12)/t6-,14?/m0/s1	222.263		chebi:21545	chebi:48927		formula	C7H14N2O4S
chebi:122050				(2S)-2-[[oxo-[5-[oxo-[(phenylmethyl)amino]methyl]-1H-imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid (phenylmethyl) ester		InChI=1S/C28H26N4O4/c33-26(29-17-21-12-6-2-7-13-21)24-25(31-19-30-24)27(34)32-23(16-20-10-4-1-5-11-20)28(35)36-18-22-14-8-3-9-15-22/h1-15,19,23H,16-18H2,(H,29,33)(H,30,31)(H,32,34)/t23-/m0/s1	482.531	C28H26N4O4	C1=CC=C(C=C1)C[C@@H](C(=O)OCC2=CC=CC=C2)NC(=O)C3=C(NC=N3)C(=O)NCC4=CC=CC=C4	XUCRLTNRZDEDGH-QHCPKHFHSA-N				lincs	LSM-33493;	;formula	C28H26N4O4
chebi:73511				hex-5-ynoic acid		112.12650	C6H8O2	InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h1H,3-5H2,(H,7,8)	VPFMEXRVUOPYRG-UHFFFAOYSA-N	hex-5-ynoic acid	OC(=O)CCCC#C	5-hexynoic acid		chebi:48444	chebi:73477		cas	53293-00-8;	;reaxys	1743192;	;formula	C6H8O2;	;pmid	22043853	22043242	22840013
chebi:76476				(2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4-)		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C55H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,34-35,42-44,48-50,54,65-66H,4,7,10,13,16,19-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,35-34+/t44-,48-,49-,50+,54-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-2,19,22,25,28,31-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	C55H86N7O17P3S	(2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-coenzyme A(4-)	1242.29400	(2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA	NPZZFOOSWPVLIC-AJNZEXSOSA-J		chebi:58856		formula	C55H86N7O17P3S
chebi:57467				(11S)-11-hydroperoxylinoleate		C18H31O4	InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/p-1/b14-11-,15-12-/t17-/m0/s1	CCCCC\\C=C/[C@H](OO)\\C=C/CCCCCCCC([O-])=O	(9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoate	(11S)-11-hydroperoxylinoleate anion	311.43630	PLWDMWAXENHPLY-PDBSFCERSA-M		chebi:35757		formula	C18H31O4
chebi:60124				ammonium hexachloropalladate		Ammonium hexachloropalladate(IV)	Diammonium hexachloropalladate(2-)	Ammonium chloropalladate	Cl6H8N2Pd	355.21000	ammonium hexachloridopalladate(IV)	InChI=1S/6ClH.2H3N.Pd/h6*1H;2*1H3;/q;;;;;;;;+4/p-4	Diammonium hexachloropalladate	[NH4+].[NH4+].Cl[Pd--](Cl)(Cl)(Cl)(Cl)Cl	LOLIPEAFAJNGJM-UHFFFAOYSA-J	ammonium hexachloridopalladate(2-)				cas	19168-23-1;	;gmelin	139659;	;pmid	3122607;	;formula	Cl6H8N2Pd
chebi:77841				(1R,2S)-nortilidine		PDJZPNKVLDWEKI-GOEBONIOSA-N	ethyl (1R,2S)-2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate	CCOC(=O)[C@]1(CCC=C[C@@H]1NC)c1ccccc1	259.34340	InChI=1S/C16H21NO2/c1-3-19-15(18)16(13-9-5-4-6-10-13)12-8-7-11-14(16)17-2/h4-7,9-11,14,17H,3,8,12H2,1-2H3/t14-,16+/m0/s1	(-)-nortilidine	C16H21NO2	(1R,2S)-(-)-nortilidine	ethyl trans-(-)-2-(methylamino)-1-phenyl-3-cyclohexene-1-carboxylate		chebi:77835		formula	C16H21NO2
chebi:10631				p-methylaminophenyl sulfate		p-Methylaminophenol sulfate	2C7H9NO.H2O4S		chebi:37919		cas	55-55-0;	;kegg	C11206;	;formula	2C7H9NO.H2O4S
chebi:124975				1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(pyridin-4-ylmethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-pyridin-4-ylethanone		C31H35N5O3	BTLNYNFZCBPODF-HHHXNRCGSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)C(=O)CC5=CC=NC=C5)CC6=CC=NC=C6)CO	InChI=1S/C31H35N5O3/c1-34-26-18-24(39-2)3-4-25(26)29-30(34)27(20-37)36(19-23-7-13-33-14-8-23)21-31(29)9-15-35(16-10-31)28(38)17-22-5-11-32-12-6-22/h3-8,11-14,18,27,37H,9-10,15-17,19-21H2,1-2H3/t27-/m1/s1	525.642				lincs	LSM-36435;	;formula	C31H35N5O3
chebi:3189				Bruceantinol		COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)\\C=C(/C)C(C)(C)OC(C)=O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	InChI=1S/C30H38O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,15,17,20-24,34-36H,9-11H2,1-7H3/b12-8+/t15-,17+,20+,21+,22+,23+,24-,28-,29+,30-/m0/s1	606.616	SREUSBYRKOPNJK-AJPRWBMOSA-N	C30H38O13	Bruceantinol				cas	53729-52-5;	;kegg	C08750;	;knapsack	C00003700;	;formula	C30H38O13
chebi:74177				N-henicosanoyl-15-methylhexadecasphinganine		C38H77NO3	N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]henicosanamide	CJMKCLZPGYCFBD-PQQNNWGCSA-N	InChI=1S/C38H77NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-30-33-38(42)39-36(34-40)37(41)32-29-26-23-20-18-19-22-25-28-31-35(2)3/h35-37,40-41H,4-34H2,1-3H3,(H,39,42)/t36-,37+/m0/s1	596.02290	N-henicosanoyl-15-methylhexadecadihydrosphingosine	CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C		chebi:70845		formula	C38H77NO3
chebi:116455				5-chloro-7-[1-piperidinyl(2-pyridinyl)methyl]-8-quinolinol		C20H20ClN3O	InChI=1S/C20H20ClN3O/c21-16-13-15(20(25)18-14(16)7-6-10-23-18)19(17-8-2-3-9-22-17)24-11-4-1-5-12-24/h2-3,6-10,13,19,25H,1,4-5,11-12H2	C1CCN(CC1)C(C2=CC=CC=N2)C3=CC(=C4C=CC=NC4=C3O)Cl	UUKXQRCKOJRJOL-UHFFFAOYSA-N	353.846				lincs	LSM-27909;	;formula	C20H20ClN3O
chebi:87648				tolonium		270.37200	RQNADZJRELIICT-UHFFFAOYSA-N	Tolonium ion	InChI=1S/C15H16N3S/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3/q+1	Tolonium cation	CN(C)c1ccc2nc3cc(C)c(N)cc3[s+]c2c1	3-amino-7-(dimethylamino)-2-methylphenothiazin-5-ium	C15H16N3S				cas	56109-24-1;	;reaxys	3557567;	;formula	C15H16N3S
chebi:26349				proteochondroitin sulfate		proteochondroitin sulfate	proteochondroitin sulfates	chondroitin sulfate proteoglycan		chebi:35722		formula	
chebi:8711				quinacrine		Quinacrine	InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)	399.95700	N(4)-(6-chloro-2-methoxy-9-acridinyl)-N(1),N(1)-diethyl-1,4-pentanediamine	3-chloro-7-methoxy-9-(1-methyl-4-diethylaminobutylamino)acridine	4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine	mepacrine	GPKJTRJOBQGKQK-UHFFFAOYSA-N	Mepacrine	C23H30ClN3O	CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	6-chloro-9-((4-(diethylamino)-1-methylbutyl)amino)-2-methoxyacridine	2-methoxy-6-chloro-9-diethylaminopentylaminoacridine		chebi:35618		wikipedia	Quinacrine;	;beilstein	497807	95500;	;lincs	LSM-1577;	;kegg	C07339	D08179;	;hmdb	HMDB15235;	;formula	C23H30ClN3O;	;cas	83-89-6;	;drugbank	DB01103;	;pmid	19747949	11339632	11908878;	;metacyc	ATABRINE;	;reaxys	95500
chebi:82103				Athidathion		C8H15N2O4PS3	CCOP(=S)(OCC)SCn1nc(OC)sc1=O	InChI=1S/C8H15N2O4PS3/c1-4-13-15(16,14-5-2)17-6-10-8(11)18-7(9-10)12-3/h4-6H2,1-3H3	330.38400	QAOFKYGUSMPWNY-UHFFFAOYSA-N		chebi:35618		cas	19691-80-6;	;kegg	C18964;	;formula	C8H15N2O4PS3
chebi:122791				1-(3-methoxyphenyl)-3-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		484.589	C26H36N4O5	InChI=1S/C26H36N4O5/c1-17-14-29(3)18(2)16-35-23-11-10-20(13-22(23)25(31)30(4)15-24(17)34-6)28-26(32)27-19-8-7-9-21(12-19)33-5/h7-13,17-18,24H,14-16H2,1-6H3,(H2,27,28,32)/t17-,18-,24-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C	XDWPDFGHDYXRAH-XFAGBWLFSA-N		chebi:24995		lincs	LSM-34234;	;formula	C26H36N4O5
chebi:114461				3-nitro-N'-(2-pyrrolylidenemethyl)benzohydrazide		C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NNC=C2C=CC=N2	InChI=1S/C12H10N4O3/c17-12(15-14-8-10-4-2-6-13-10)9-3-1-5-11(7-9)16(18)19/h1-8,14H,(H,15,17)	258.233	C12H10N4O3	DSYJGRIINJFINH-UHFFFAOYSA-N				lincs	LSM-25922;	;formula	C12H10N4O3
chebi:52788				acridine orange cation		266.36080	DPKHZNPWBDQZCN-UHFFFAOYSA-O	C17H20N3	[H+].CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C	InChI=1S/C17H19N3/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14/h5-11H,1-4H3/p+1				wikipedia	Acridine_orange;	;formula	C17H20N3
chebi:82744				aliphatic aldoxime		an aliphatic aldoxime	44.03270	ON=C[*]	CH2NOR		chebi:22307		formula	CH2NOR
chebi:21694				N-carboxy-beta-alanine		133.10272	NSMPFGWDOGVQDR-UHFFFAOYSA-N	OC(=O)CCNC(O)=O	3-(carboxyamino)propanoic acid	InChI=1S/C4H7NO4/c6-3(7)1-2-5-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)	C4H7NO4		chebi:35692		formula	C4H7NO4
chebi:126932				(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-8-(4-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)F)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	483.619	InChI=1S/C28H38FN3O3/c1-19-15-32(20(2)18-33)28(34)25-13-23(22-9-11-24(29)12-10-22)14-30-27(25)35-26(19)17-31(3)16-21-7-5-4-6-8-21/h9-14,19-21,26,33H,4-8,15-18H2,1-3H3/t19-,20+,26+/m1/s1	C28H38FN3O3	KGEIMYZEFZAFAT-GOHWNWGWSA-N				lincs	LSM-38495;	;formula	C28H38FN3O3
chebi:112250				N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide		396.440	InChI=1S/C21H24N4O4/c1-12(2)18(20(27)25-21-22-16-7-5-6-8-17(16)23-21)24-19(26)13-9-14(28-3)11-15(10-13)29-4/h5-12,18H,1-4H3,(H,24,26)(H2,22,23,25,27)/t18-/m0/s1	CC(C)[C@@H](C(=O)NC1=NC2=CC=CC=C2N1)NC(=O)C3=CC(=CC(=C3)OC)OC	C21H24N4O4	HJGDTFGCXILSEZ-SFHVURJKSA-N		chebi:16180		lincs	LSM-23662;	;formula	C21H24N4O4
chebi:107661				N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide		308.375	OFCLARYYBGKCHN-UHFFFAOYSA-N	CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)C3=CC=CC=C3	C19H20N2O2	InChI=1S/C19H20N2O2/c1-13(22)20-11-10-16-17-12-15(23-2)8-9-18(17)21-19(16)14-6-4-3-5-7-14/h3-9,12,21H,10-11H2,1-2H3,(H,20,22)				lincs	LSM-19040;	;formula	C19H20N2O2
chebi:81791				Fentrazamide		InChI=1S/C16H20ClN5O2/c1-2-20(12-8-4-3-5-9-12)15(23)22-16(24)21(18-19-22)14-11-7-6-10-13(14)17/h6-7,10-12H,2-5,8-9H2,1H3	LLQPHQFNMLZJMP-UHFFFAOYSA-N	C16H20ClN5O2	349.81500	CCN(C1CCCCC1)C(=O)n1nnn(-c2ccccc2Cl)c1=O				cas	158237-07-1;	;kegg	C18501;	;formula	C16H20ClN5O2
chebi:111901				1-cyclohexyl-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H40N4O4	ZWOJFBYNCHARNU-IUKKYPGJSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C25H40N4O4/c1-17-14-28(3)18(2)16-33-22-12-11-20(27-25(31)26-19-9-7-6-8-10-19)13-21(22)24(30)29(4)15-23(17)32-5/h11-13,17-19,23H,6-10,14-16H2,1-5H3,(H2,26,27,31)/t17-,18-,23+/m0/s1	460.610		chebi:24995		lincs	LSM-23314;	;formula	C25H40N4O4
chebi:63885				ethylammonium trifluoroacetate		159.10700	CC[NH3+].[O-]C(=O)C(F)(F)F	InChI=1S/C2HF3O2.C2H7N/c3-2(4,5)1(6)7;1-2-3/h(H,6,7);2-3H2,1H3	ethanaminium trifluoroacetate	UGRVUSWSAGRCSJ-UHFFFAOYSA-N	C4H8F3NO2				formula	C4H8F3NO2
chebi:31776				lisuride maleate		Lysenyl hydrogen maleate	[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CN2C)NC(=O)N(CC)CC)c34	1,1-diethyl-3-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea (2Z)-but-2-enedioate	Urea, N'-((8-alpha)-9,10-didehydro-6-methylergolin-8-yl)-N,N-diethyl-, (Z)-2-butenedioate	C20H26N4O.C4H4O4	454.51896	3-(9,10-Didehydro-6-methylergolin-8-alpha-yl)-1,1-diethylurea maleate (1:1)	InChI=1S/C20H26N4O.C4H4O4/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14;5-3(6)1-2-4(7)8/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,18+;/m0./s1	C24H30N4O5	3-(9,10-Didehydro-6-methylergolin-8-yl)-1,1-diethylurea hydrogen maleate	Lisuride hydrogen maleate	CVQFAMQDTWVJSV-BAXNFHPCSA-N				beilstein	4639837;	;drugbank	DB00589;	;kegg	D01462;	;formula	C24H30N4O5	C20H26N4O.C4H4O4;	;cas	19875-60-6
chebi:111063				N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C	C27H42F3N3O5	InChI=1S/C27H42F3N3O5/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)38-20(3)8-6-7-13-37-24(18)16-32(4)5/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19+,20+,24+/m1/s1	545.636	JFWSYQFTTWMPPF-XUJKJYMVSA-N		chebi:24995		lincs	LSM-22506;	;formula	C27H42F3N3O5
chebi:32970				2-aminoethanesulfonate		C2H6NO3S	124.13998	InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/p-1	NCCS([O-])(=O)=O	XOAAWQZATWQOTB-UHFFFAOYSA-M	2-aminoethanesulfonate		chebi:62081		beilstein	3588289;	;reaxys	3588289;	;formula	C2H6NO3S
chebi:133651				florpyrauxifen-benzyl		439.240	benzyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylate	phenylmethyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-2-pyridinecarboxylate	florpyrauxifene-benzyle	WNZCDFOXYNRBRB-UHFFFAOYSA-N	InChI=1S/C20H14Cl2F2N2O3/c1-28-19-12(21)8-7-11(14(19)23)17-15(24)16(25)13(22)18(26-17)20(27)29-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H2,25,26)	N1=C(C(=C(C(=C1C(=O)OCC=2C=CC=CC2)Cl)N)F)C3=CC=C(C(=C3F)OC)Cl	Rinskor	benzyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropicolinate	C20H14Cl2F2N2O3		chebi:35618	chebi:90628		pesticides	derivatives/florpyrauxifen-benzyl;	;formula	C20H14Cl2F2N2O3;	;cas	1390661-72-9;	;patent	US2012190551;	;pmid	26321602;	;reaxys	22696018
chebi:53161				(3R)-3-hydroxy-12'-apo-beta-carotenal		(3R)-8'-apo-beta-caroten-12'-al-3-ol	InChI=1S/C25H34O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,18,23,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t23-/m1/s1	[H]C(=O)C(\\C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C	366.53630	PAUIQDPAEDELMC-HEZGKBSMSA-N	C25H34O2		chebi:51688		beilstein	4787373;	;reaxys	4787373;	;formula	C25H34O2;	;pmid	15686550
chebi:93450				N-[3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide		C1CN(CCN1C2=CC=CC=N2)C(=O)CCNS(=O)(=O)C3=CC=CC4=NSN=C43	C18H20N6O3S2	432.523	PAUICUBCWHEEDI-UHFFFAOYSA-N	InChI=1S/C18H20N6O3S2/c25-17(24-12-10-23(11-13-24)16-6-1-2-8-19-16)7-9-20-29(26,27)15-5-3-4-14-18(15)22-28-21-14/h1-6,8,20H,7,9-13H2				lincs	LSM-3859;	;formula	C18H20N6O3S2
chebi:133484				1-oleoyl-3-linoleoylglycerol		DG(18:1(9Z)/0:0/18:2(9Z,12Z))	C39H70O5	2-hydroxy-3-{[(9Z)-octadec-9-enoyl]oxy}propyl (9Z,12Z)-octadeca-9,12-dienoate	DG(18:1/18:2)	618.972	diacylglycerol(18:1/0:0/18:2)	GREDRAMJRDQWEJ-LTEAFHAISA-N	C(OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)C(COC(CCCCCCC/C=C\\CCCCCCCC)=O)O	InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37,40H,3-10,12,14-16,21-36H2,1-2H3/b13-11-,19-17-,20-18-	diacylglycerol(18:1/18:2)	DG(18:1/0:0/18:2)	diacylglycerol(18:1(9Z)/0:0/18:2(9Z,12Z))		chebi:47777	chebi:85700		reaxys	6585983;	;formula	C39H70O5
chebi:80739				Glucofrangulin A		InChI=1S/C27H30O14/c1-8-3-11-16(13(29)4-8)21(33)17-12(19(11)31)5-10(39-26-24(36)22(34)18(30)9(2)38-26)6-14(17)40-27-25(37)23(35)20(32)15(7-28)41-27/h3-6,9,15,18,20,22-30,32,34-37H,7H2,1-2H3/t9-,15+,18-,20+,22+,23-,24+,25+,26-,27+/m0/s1	C[C@@H]1O[C@@H](Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3C(=O)c4c(O)cc(C)cc4C(=O)c3c2)[C@H](O)[C@H](O)[C@H]1O	578.51870	C27H30O14	GPSQZOFVCVOOIE-QWVHOXPHSA-N		chebi:37483		cas	21133-53-9;	;kegg	C16802;	;formula	C27H30O14
chebi:107956				N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinecarboxamide		FEKNFJRGXOAZKK-UHFFFAOYSA-N	C1=CC=C(C(=C1)C2=NN=C(O2)NC(=O)C3=CN=CC=C3)Cl	C14H9ClN4O2	InChI=1S/C14H9ClN4O2/c15-11-6-2-1-5-10(11)13-18-19-14(21-13)17-12(20)9-4-3-7-16-8-9/h1-8H,(H,17,19,20)	300.700		chebi:25529		lincs	LSM-19333;	;formula	C14H9ClN4O2
chebi:74189				N-(2-hydroxyhexadecanoyl)-4-hydroxy-15-methylhexadecasphinganine		N-(2-hydroxyhexadecanoyl)-4-hydroxy-15-methylhexadecadihydrosphingosine	C33H67NO5	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]hexadecanamide	InChI=1S/C33H67NO5/c1-4-5-6-7-8-9-10-11-12-17-20-23-26-31(37)33(39)34-29(27-35)32(38)30(36)25-22-19-16-14-13-15-18-21-24-28(2)3/h28-32,35-38H,4-27H2,1-3H3,(H,34,39)/t29-,30+,31?,32-/m0/s1	CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	557.88880	RYZJFFMUMCXVPE-PKCBJEQGSA-N		chebi:71234		formula	C33H67NO5
chebi:73646				Pro-Pro		P-P	OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1	RWCOTTLHDJWHRS-YUMQZZPRSA-N	InChI=1S/C10H16N2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11H,1-6H2,(H,14,15)/t7-,8-/m0/s1	212.24560	PP	prolylproline	L-Pro-L-Pro	C10H16N2O3	L-prolyl-L-proline		chebi:46761		hmdb	HMDB11180;	;reaxys	17933;	;formula	C10H16N2O3;	;pmid	3782411
chebi:9546				thimerosal		404.81233	mercurothiolate	Merthiolate	InChI=1S/C7H6O2S.C2H5.Hg.Na/c8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-4,10H,(H,8,9);1H2,2H3;;/q;;2*+1/p-2	ethylmercurithiosalicylic acid sodium salt	thiomersal	ethyl(2-mercaptobenzoato-S)mercury sodium salt	RTKIYNMVFMVABJ-UHFFFAOYSA-L	sodium ethylmercurithiosalicylate	tiomersal	thiomersalate	ethylmercurithiosalicylate sodium	thiomersalum	sodium ethyl[2-(sulfanyl-kappaS)benzoato(2-)]mercurate(1-)	sodium merthiolate	Thiomersal	C9H9HgNaO2S	sodium [(2-carboxylatophenyl)sulfanyl](ethyl)mercurate(1-)	o-(ethylmercurithio)benzoic acid sodium salt	C9H9HgO2S.Na	[(o-carboxyphenyl)thio]ethylmercury sodium salt	Thimerosal	[Na+].CC[Hg]Sc1ccccc1C([O-])=O		chebi:33255		cas	54-64-8;	;kegg	D00864;	;gmelin	1677155;	;formula	C9H9HgNaO2S	C9H9HgO2S.Na;	;beilstein	8169555;	;pmid	23554557	23992327	18837732	23145070	23949514	22015977	23223227	25042713	22366633	23965928	21785120	23843785	21616561	23401210	22658806	23282150	22811707;	;reaxys	8169555
chebi:130813				1-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C29H40N4O6	540.652	LBSHWJURJCXAHO-DVHCVUMVSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	InChI=1S/C29H40N4O6/c1-18(2)30-29(36)31-23-7-9-24-22(11-23)12-28(35)33(20(4)16-34)13-19(3)27(39-24)15-32(5)14-21-6-8-25-26(10-21)38-17-37-25/h6-11,18-20,27,34H,12-17H2,1-5H3,(H2,30,31,36)/t19-,20-,27+/m1/s1				lincs	LSM-42362;	;formula	C29H40N4O6
chebi:46878				dinicotinate(1-)		MPFLRYZEEAQMLQ-UHFFFAOYSA-M	5-carboxynicotinate	5-carboxypyridine-3-carboxylate	C7H4NO4	InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)/p-1	hydrogen dinicotinate	OC(=O)c1cncc(c1)C([O-])=O	166.11100		chebi:46827		gmelin	1342587;	;formula	C7H4NO4
chebi:18391		chebi:12955	chebi:20983	chebi:20985		D-gluconate		InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1	2,3,4,5,6-pentahydroxyhexanoate	195.14730	Glycogenate	Dextronate	D-gluconate	Maltonate	Glyconate	C6H11O7	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O	RGHNJXZEOKUKBD-SQOUGZDYSA-M		chebi:24265		pmid	17439666;	;kegg	C00257;	;hmdb	HMDB00625;	;formula	C6H11O7;	;gmelin	83544;	;beilstein	3906521;	;reaxys	3906521;	;metacyc	GLUCONATE
chebi:61780				\{4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1->\}n		{4)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-glucosyl-(1->4)-[beta-D-glucosyl-(1->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->}n	1305.15010	C49H80N2O38	S. pneumoniae type V capsular polysaccharide	{4)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1->}n				pmid	18378894	2016287;	;formula	C49H80N2O38
chebi:86165				(24S,25S)-cholest-5-en-3beta,24,26-triol		(25S)-cholest-5-ene-3beta,24S,26-triol	418.65230	C[C@@H](CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C27H46O3	XMULUVSUDUCTFU-QDKHZERXSA-N	24S,25S-24,26-dihydroxycholesterol	(3beta,24S,25S)-cholest-5-ene-3,24,26-triol	InChI=1S/C27H46O3/c1-17(5-10-25(30)18(2)16-28)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-25,28-30H,5,7-16H2,1-4H3/t17-,18+,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1		chebi:35348		pmid	14640697;	;formula	C27H46O3
chebi:47112				2-(4-\{3-[1-[2-(2-CHLORO-6-FLUORO-PHENYL)-ETHYL]-3-(2,3-DICHLORO-PHENYL)-UREIDO]-PROPYL\}-PHENOXY)-2-METHYL-PROPIONIC ACID		YMWJDWJXIXITMD-UHFFFAOYSA-N	581.88950	[H]OC(=O)C(Oc1c([H])c([H])c(c([H])c1[H])C([H])([H])C([H])([H])C([H])([H])N(C(=O)N([H])c1c([H])c([H])c([H])c(Cl)c1Cl)C([H])([H])C([H])([H])c1c(F)c([H])c([H])c([H])c1Cl)(C([H])([H])[H])C([H])([H])[H]	2-(4-{3-[1-[2-(2-CHLORO-6-FLUORO-PHENYL)-ETHYL]-3-(2,3-DICHLORO-PHENYL)-UREIDO]-PROPYL}-PHENOXY)-2-METHYL-PROPIONIC ACID	2-[4-(3-{[2-(2-chloro-6-fluorophenyl)ethyl][(2,3-dichlorophenyl)carbamoyl]amino}propyl)phenoxy]-2-methylpropanoic acid	C28H28Cl3FN2O4	InChI=1S/C28H28Cl3FN2O4/c1-28(2,26(35)36)38-19-13-11-18(12-14-19)6-5-16-34(17-15-20-21(29)7-3-9-23(20)32)27(37)33-24-10-4-8-22(30)25(24)31/h3-4,7-14H,5-6,15-17H2,1-2H3,(H,33,37)(H,35,36)		chebi:25384		pdbechem	433;	;kegg	C15624;	;formula	C28H28Cl3FN2O4
chebi:79491				1-[2-Bromo-1-(4-chlorophenyl)ethenyl]-2-chlorobenzene		328.03100	InChI=1S/C14H9BrCl2/c15-9-13(10-5-7-11(16)8-6-10)12-3-1-2-4-14(12)17/h1-9H/b13-9-	Clc1ccc(cc1)C(=C\\Br)\\c1ccccc1Cl	C14H9BrCl2	QCCRPLPTELVLHD-LCYFTJDESA-N				kegg	C14967;	;formula	C14H9BrCl2
chebi:5547				Grosshemin		YGMIBVIKXJJQQJ-MSOSQAFRSA-N	262.302	InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3/t7-,9+,11+,12+,13-,14-/m1/s1	C15H18O4	Grosshemin	C[C@H]1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)CC(=C)[C@@H]2CC1=O		chebi:37667		cas	22489-66-3;	;kegg	C09472;	;knapsack	C00003297;	;formula	C15H18O4
chebi:69314				tsangibeilin B, rel-		350.40770	DXINWPCQBUXMER-STJBOKOVSA-N	rel-(1S,1aS,2aS,5R,5aR,7aR,7bS,7cS)-1-(1,3-Benzodioxol-5-ylmethyl)-1a,2,2a,5,5a,7a,7b,7c-octahydro-1H-cyclobuta[bc]acenaphthylene-5-carboxylic acid	InChI=1S/C22H22O4/c23-22(24)15-3-2-12-9-17-16(14-5-4-13(15)20(12)21(14)17)7-11-1-6-18-19(8-11)26-10-25-18/h1-6,8,12-17,20-21H,7,9-10H2,(H,23,24)/t12-,13+,14-,15-,16-,17+,20-,21-/m1/s1	[H][C@]12C[C@@]3([H])[C@H](Cc4ccc5OCOc5c4)[C@@]4([H])C=C[C@@]([H])([C@@H](C=C1)C(O)=O)[C@]2([H])[C@@]34[H]	C22H22O4				pmid	21846089;	;formula	C22H22O4
chebi:31101				3,5,7,9,11,13,15-Heptaoxo-hexadecanoyl-[acp]		C16H17O8SR	CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*]	3,5,7,9,11,13,15-Heptaoxo-hexadecanoyl-[acp]				kegg	C12348;	;formula	C16H17O8SR
chebi:82302				CI Acid red 114		HNBQFKZSMFFZQY-WDINFOTDSA-L	830.81400	[Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)\\N=N\\c1ccc(cc1C)-c1ccc(\\N=N/c2c(O)ccc3cc(cc(c23)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1	InChI=1S/C37H30N4O10S3.2Na/c1-22-4-13-30(14-5-22)54(49,50)51-29-11-9-28(10-12-29)38-39-32-15-6-25(18-23(32)2)26-7-16-33(24(3)19-26)40-41-37-34(42)17-8-27-20-31(52(43,44)45)21-35(36(27)37)53(46,47)48;;/h4-21,42H,1-3H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2/b39-38+,41-40-;;	C37H28N4Na2O10S3				cas	6459-94-5;	;kegg	C19209;	;formula	C37H28N4Na2O10S3
chebi:79289				N(5)-phenyl-L-glutamine		gamma-glutamylanilide	L-gamma-glutamylaniline	N[C@@H](CCC(=O)Nc1ccccc1)C(O)=O	InChI=1S/C11H14N2O3/c12-9(11(15)16)6-7-10(14)13-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1	C11H14N2O3	N--phenyl-L-glutamine	VMNRUJGOLBSEPK-VIFPVBQESA-N	N-gamma-glutamylaniline	222.24050		chebi:13248		reaxys	3207047;	;formula	C11H14N2O3;	;metacyc	CPD-15475
chebi:127827				N-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		565.745	C33H47N3O5	InChI=1S/C33H47N3O5/c1-23-19-36(24(2)22-37)33(39)29-18-28(34-32(38)27-11-6-5-7-12-27)15-16-30(29)41-25(3)10-8-9-17-40-31(23)21-35(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,37H,8-10,13-14,17,19-22H2,1-4H3,(H,34,38)/t23-,24+,25-,31+/m1/s1	SJWFFWCCDVHJSO-FXIKWKPTSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4		chebi:24995		lincs	LSM-39383;	;formula	C33H47N3O5
chebi:78328				scutellarein(1-)		scutellarein	285.22890	C15H9O6	InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H/p-1	JVXZRQGOGOXCEC-UHFFFAOYSA-M	5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-olate	Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c([O-])cc2o1				formula	C15H9O6
chebi:64450				endocrocin		314.24640	UZOHDKGTYVTYDZ-UHFFFAOYSA-N	Cc1cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c(O)c1C(O)=O	1,6,8-trihydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid	InChI=1S/C16H10O7/c1-5-2-7-12(14(20)10(5)16(22)23)15(21)11-8(13(7)19)3-6(17)4-9(11)18/h2-4,17-18,20H,1H3,(H,22,23)	C16H10O7	9,10-dihydro-1,6,8-trihydroxy-3-methyl-9,10-dioxo-2-anthracenecarboxylic acid		chebi:37488	chebi:25384		cas	481-70-9;	;pmid	22492455	21512234	541252;	;formula	C16H10O7;	;reaxys	2226192
chebi:73515				Gly-His		glycyl-L-histidine	Gly-L-His	InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O	212.20590	C8H12N4O3	YIWFXZNIBQBFHR-LURJTMIESA-N	GH	G-H		chebi:46761		hmdb	HMDB28843;	;reaxys	797198;	;formula	C8H12N4O3
chebi:117667				(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CNC	435.601	InChI=1S/C24H41N3O4/c1-17-15-27(18(2)16-28)24(29)21-13-20(26(5)6)10-11-22(21)31-19(3)9-7-8-12-30-23(17)14-25-4/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18-,19-,23-/m1/s1	AHFPIWRBAUHSCU-FZONSQQESA-N	C24H41N3O4		chebi:24995		lincs	LSM-29116;	;formula	C24H41N3O4
chebi:15338		chebi:13750	chebi:22282	chebi:2541		alanyl poly(glycerol phosphate)s		(D-Ala1->2Gro-1-P)n	alanyl-poly(glycerolphosphate)	H2O(C6H12NO6P)n	Alanyl-poly(glycerolphosphate)		chebi:15943		kegg	C03999;	;formula	H2O(C6H12NO6P)n
chebi:105378				1-(2-furanylmethyl)-3-(4-phenoxyphenyl)thiourea		C18H16N2O2S	C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=S)NCC3=CC=CO3	InChI=1S/C18H16N2O2S/c23-18(19-13-17-7-4-12-21-17)20-14-8-10-16(11-9-14)22-15-5-2-1-3-6-15/h1-12H,13H2,(H2,19,20,23)	324.399	VDZSXFFCUIEPCS-UHFFFAOYSA-N		chebi:35618		lincs	LSM-16741;	;formula	C18H16N2O2S
chebi:82740				(5Z,11Z,14Z)-icosatrienoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(5Z,11Z,14Z)-icosa-5,11,14-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(5Z,11Z,14Z)-icosatrienoyl-coenzyme A	1056.00200	CCCCC\\C=C/C\\C=C/CCCC\\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C41H68N7O17P3S	S-[(5Z,11Z,14Z)-icosa-5,11,14-trienoyl]-coenzyme A	(5Z,11Z,14Z)-eicosatrienoyl-coenzyme A	DCYIEPVBULEBTJ-URMZFEJISA-N	(5Z,11Z,14Z)-eicosatrienoyl-CoA	InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,17-18,28-30,34-36,40,51-52H,4-7,10,13-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,18-17-/t30-,34-,35-,36+,40-/m1/s1		chebi:33184	chebi:51006		formula	C41H68N7O17P3S
chebi:114358				7-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]-1H-pyrido[2,3-b]pyrazin-2-one		C1=CC(=CC=C1C(=O)CC2=NC3=NC=C(C=C3NC2=O)Br)F	362.153	C15H9BrFN3O2	InChI=1S/C15H9BrFN3O2/c16-9-5-11-14(18-7-9)19-12(15(22)20-11)6-13(21)8-1-3-10(17)4-2-8/h1-5,7H,6H2,(H,20,22)	RKNUKPLCLKVGKX-UHFFFAOYSA-N		chebi:76224		lincs	LSM-25818;	;formula	C15H9BrFN3O2
chebi:103810				(2R)-2-[(4S,5R)-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C29H37FN2O5S/c1-21-17-32(22(2)20-33)38(34,35)29-11-9-23(8-10-25-6-4-5-7-26(25)30)16-27(29)37-28(21)19-31(3)18-24-12-14-36-15-13-24/h4-7,9,11,16,21-22,24,28,33H,12-15,17-20H2,1-3H3/t21-,22+,28-/m0/s1	WFHCWVTWIFSLHF-TYPXCFOJSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@H]1CN(C)CC4CCOCC4)[C@H](C)CO	544.680	C29H37FN2O5S				lincs	LSM-15154;	;formula	C29H37FN2O5S
chebi:93745				4-chloro-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,1,3-benzoxadiazole-7-sulfonamide		InChI=1S/C15H8ClF6N3O4S/c16-9-5-6-10(12-11(9)23-29-24-12)30(27,28)25-8-3-1-7(2-4-8)13(26,14(17,18)19)15(20,21)22/h1-6,25-26H	475.752	C1=CC(=CC=C1C(C(F)(F)F)(C(F)(F)F)O)NS(=O)(=O)C2=CC=C(C3=NON=C23)Cl	DVUUFKVQAGWFAF-UHFFFAOYSA-N	C15H8ClF6N3O4S		chebi:35358		lincs	LSM-4246;	;formula	C15H8ClF6N3O4S
chebi:27406		chebi:5912	chebi:24819		indole-5,6-quinone		1H-indole-5,6-dione	InChI=1S/C8H5NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9H	Indole-5,6-quinone	IGGVVGHJSQSLFO-UHFFFAOYSA-N	O=C1C=c2cc[nH]c2=CC1=O	147.13084	C8H5NO2	indole-5,6-quinone		chebi:24793	chebi:25622		kegg	C05579;	;formula	C8H5NO2
chebi:104438				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		HCXQDEKJJPGAJR-PBDKAQRYSA-N	InChI=1S/C31H35N5O4S/c1-20-16-36(17-22-8-7-13-32-15-22)21(2)19-40-26-14-23(11-12-24(26)31(38)35(3)18-27(20)39-4)33-29(37)30-34-25-9-5-6-10-28(25)41-30/h5-15,20-21,27H,16-19H2,1-4H3,(H,33,37)/t20-,21+,27-/m1/s1	573.708	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CN=CC=C5	C31H35N5O4S		chebi:24995		lincs	LSM-15802;	;formula	C31H35N5O4S
chebi:69316				endiandric acid K, rel-		SMOQNODVPACIFX-CZWRZWPQSA-N	[H][C@]12C[C@@]3([H])[C@H](CCCc4ccc5OCOc5c4)[C@@]4([H])[C@]([H])(C=C[C@@]1([H])[C@@]34[H])[C@@H]2C(O)=O	352.42360	C22H24O4	rel-(1R,2R,3R,4S,5S,7S,8R,9S)-4-[3-(1,3-Benzodioxol-5-yl)propyl]tetracyclo[5.4.0.0(2,5).0(3,9)]undec-10-ene-8-carboxylic acid	InChI=1S/C22H24O4/c23-22(24)21-14-6-5-13-16(21)9-15-12(19(14)20(13)15)3-1-2-11-4-7-17-18(8-11)26-10-25-17/h4-8,12-16,19-21H,1-3,9-10H2,(H,23,24)/t12-,13+,14-,15-,16-,19-,20-,21-/m0/s1				pmid	21846089;	;formula	C22H24O4
chebi:50722		chebi:44495	chebi:50721		nitrosoethane		IFYCAQIXDKZDTB-UHFFFAOYSA-N	NITROSOETHANE	59.06724	CCN=O	C2H5NO	nitrosoethane	InChI=1S/C2H5NO/c1-2-3-4/h2H2,1H3				beilstein	1734619;	;pdbechem	NOE;	;formula	C2H5NO	59.06724;	;gmelin	1519712;	;cas	925-91-7;	;drugbank	DB02646
chebi:106602				4-fluoro-N-[(4S,7S,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		UCVRUKRGUKDLJG-LLJLJFOGSA-N	C27H34FN3O6	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	InChI=1S/C27H34FN3O6/c1-17-13-31(25(32)16-35-4)18(2)15-37-23-11-10-21(29-26(33)19-6-8-20(28)9-7-19)12-22(23)27(34)30(3)14-24(17)36-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,29,33)/t17-,18-,24+/m0/s1	515.575		chebi:24995		lincs	LSM-17960;	;formula	C27H34FN3O6
chebi:78316				(S)-(-)-verbenone		levoverbenone	l-verbenoe	(-)-cis-verbenone	InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m0/s1	(-)-verbenone	C10H14O	DCSCXTJOXBUFGB-JGVFFNPUSA-N	(1S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one	CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C	150.21760		chebi:78315		wikipedia	Levoverbenone;	;cas	1196-01-6;	;pmid	24339334;	;formula	C10H14O;	;reaxys	1907623
chebi:117689				1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		572.712	C31H45FN4O5	AGSKCAQZMPMVIM-KUFVDZEESA-N	InChI=1S/C31H45FN4O5/c1-21-18-36(22(2)20-37)30(38)27-17-26(34(4)5)14-15-28(27)41-23(3)9-7-8-16-40-29(21)19-35(6)31(39)33-25-12-10-24(32)11-13-25/h10-15,17,21-23,29,37H,7-9,16,18-20H2,1-6H3,(H,33,39)/t21-,22+,23+,29-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F		chebi:24995		lincs	LSM-29138;	;formula	C31H45FN4O5
chebi:67915				19alpha-hydroxyasiatic acid		C30H48O6	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O	InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20-,21-,22-,23+,25+,26+,27-,28-,29-,30+/m1/s1	myrianthic acid	YCOKATFNRPZIIU-NIZSJLHKSA-N	meyanthic acid	504.69850	(2alpha,3beta)-2,3,19,23-tetrahydroxyurs-12-en-28-oic acid	23-hydroxytormentic acid		chebi:35868		cas	89786-84-5;	;reaxys	5171303;	;formula	C30H48O6;	;pmid	21384845
chebi:20530				5-(carboxyhydroxymethyl)uridine		chm(5)u	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(C(O)C(O)=O)c(=O)[nH]c1=O	318.23690	InChI=1S/C11H14N2O9/c14-2-4-6(16)7(17)9(22-4)13-1-3(5(15)10(19)20)8(18)12-11(13)21/h1,4-7,9,14-17H,2H2,(H,19,20)(H,12,18,21)/t4-,5?,6-,7-,9-/m1/s1	UVGCZRPOXXYZKH-QADQDURISA-N	5-[carboxy(hydroxy)methyl]uridine	C11H14N2O9		chebi:49302	chebi:27242		reaxys	14099670;	;formula	C11H14N2O9
chebi:103794				2-[(1R,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		C24H30N4O5	InChI=1S/C24H30N4O5/c1-28(2)13-23(31)27-16-5-6-20-18(8-16)19-9-17(32-21(14-29)24(19)33-20)10-22(30)26-12-15-4-3-7-25-11-15/h3-8,11,17,19,21,24,29H,9-10,12-14H2,1-2H3,(H,26,30)(H,27,31)/t17-,19-,21+,24+/m0/s1	454.520	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CN=CC=C4	DYFXALJZQJAGQY-NOOBJOLFSA-N		chebi:22475		lincs	LSM-15138;	;formula	C24H30N4O5
chebi:124631				N-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO	RYGUZWJSQXSRBK-LZCXECNNSA-N	C28H40N4O6S	InChI=1S/C28H40N4O6S/c1-20-17-32(21(2)19-33)28(35)24-16-22(29-27(34)12-9-15-30(3)4)13-14-25(24)38-26(20)18-31(5)39(36,37)23-10-7-6-8-11-23/h6-8,10-11,13-14,16,20-21,26,33H,9,12,15,17-19H2,1-5H3,(H,29,34)/t20-,21+,26+/m0/s1	560.708		chebi:35358		lincs	LSM-36073;	;formula	C28H40N4O6S
chebi:102836				N-[(2S,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-benzodioxole-5-carboxamide		CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5)C(=O)N2C	OHHWUSSTVAUIQP-VAXXYWNWSA-N	509.552	C27H31N3O7	InChI=1S/C27H31N3O7/c1-3-10-28-25(31)13-18-6-7-20-24(37-18)14-34-21-9-5-17(12-19(21)27(33)30(20)2)29-26(32)16-4-8-22-23(11-16)36-15-35-22/h4-5,8-9,11-12,18,20,24H,3,6-7,10,13-15H2,1-2H3,(H,28,31)(H,29,32)/t18-,20-,24+/m0/s1				lincs	LSM-14182;	;formula	C27H31N3O7
chebi:116107				1-(1H-benzimidazol-2-yl)-3-cyclohexylurea		C14H18N4O	258.319	InChI=1S/C14H18N4O/c19-14(15-10-6-2-1-3-7-10)18-13-16-11-8-4-5-9-12(11)17-13/h4-5,8-10H,1-3,6-7H2,(H3,15,16,17,18,19)	BZSIUMLEFGANJH-UHFFFAOYSA-N	C1CCC(CC1)NC(=O)NC2=NC3=CC=CC=C3N2				lincs	LSM-27563;	;formula	C14H18N4O
chebi:125440				3-(1-propyl-3-piperidinyl)phenol		C14H21NO	CCCN1CCCC(C1)C2=CC(=CC=C2)O	HTSNFXAICLXZMA-UHFFFAOYSA-N	219.323	InChI=1S/C14H21NO/c1-2-8-15-9-4-6-13(11-15)12-5-3-7-14(16)10-12/h3,5,7,10,13,16H,2,4,6,8-9,11H2,1H3				lincs	LSM-36931;	;formula	C14H21NO
chebi:128521				LSM-40075		C25H31N3O2	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CN=CC=C4	InChI=1S/C25H31N3O2/c1-2-6-19-8-10-21(11-9-19)25-22-17-27(13-3-4-14-28(22)23(25)18-29)24(30)15-20-7-5-12-26-16-20/h2,5-12,16,22-23,25,29H,3-4,13-15,17-18H2,1H3/t22-,23-,25+/m0/s1	GUCNCJYSBNWKMH-SONWIMMPSA-N	405.533				lincs	LSM-40075;	;formula	C25H31N3O2
chebi:126896				[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-4-ylmethanone		GRKBDKSSJUREEH-UEVCKROQSA-N	C24H23N3O2	InChI=1S/C24H23N3O2/c28-15-22-19-10-13-27(24(29)17-8-11-25-12-9-17)23(19)20-14-18(6-7-21(20)26-22)16-4-2-1-3-5-16/h1-9,11-12,14,19,22-23,26,28H,10,13,15H2/t19-,22-,23-/m1/s1	385.459	C1CN([C@@H]2[C@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=CC=C4)CO)C(=O)C5=CC=NC=C5				lincs	LSM-38459;	;formula	C24H23N3O2
chebi:2160				6-(3,3-dimethylallyl)galangin		InChI=1S/C20H18O5/c1-11(2)8-9-13-14(21)10-15-16(17(13)22)18(23)19(24)20(25-15)12-6-4-3-5-7-12/h3-8,10,21-22,24H,9H2,1-2H3	C20H18O5	CC(C)=CCc1c(O)cc2oc(-c3ccccc3)c(O)c(=O)c2c1O	DLUFCWQGHRQRMG-UHFFFAOYSA-N	338.35390	6-(3,3-DMA)galangin	3,5,7-trihydroxy-6-(3-methylbut-2-en-1-yl)-2-phenyl-4H-1-benzopyran-4-one		chebi:52267		kegg	C11576;	;knapsack	C00004988;	;pmid	10841772;	;formula	C20H18O5;	;reaxys	1661067
chebi:89434				DG(22:5(4Z,7Z,10Z,13Z,16Z)/16:0/0:0)		DG(38:5)	C([C@@](COC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O	1-Osbondoyl-2-palmitoyl-sn-glycerol	DAG(38:5)	DAG(22:5w6/16:0)	642.993	Diacylglycerol(22:5/16:0)	DAG(22:5/16:0)	Diacylglycerol	Diglyceride	DG(22:5n6/16:0)	DG(22:5/16:0)	Diacylglycerol(22:5n6/16:0)	DG(22:5w6/16:0)	Diacylglycerol(38:5)	DAG(22:5n6/16:0)	C41H70O5	BKMYQEAEUFOEQK-XLFMNSAVSA-N	(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24-25,29,31,39,42H,3-10,12,14-16,19,22-23,26-28,30,32-38H2,1-2H3/b13-11-,18-17-,21-20-,25-24-,31-29-/t39-/m0/s1	1-Docosapentaenoyl-2-palmitoyl-sn-glycerol	Diacylglycerol(22:5w6/16:0)		chebi:18035		hmdb	HMDB07707;	;pmid	20671299;	;formula	C41H70O5
chebi:27646		chebi:21913	chebi:7531		alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer		Neu5Ac-alpha2->3Gal-beta1->4(Fuc-alpha1->3)GlcNAc-beta1->3LacCer		chebi:36545		kegg	C06286;	;formula	
chebi:31639				Fungichromin		Fungichromin	CCCCC[C@@H](O)[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@@H](O)[C@H](O)\\C(C)=C\\C=C\\C=C\\C=C\\C=C\\[C@H](O)[C@@H](C)OC1=O	Pentamycin	AGJUUQSLGVCRQA-SWOUQTJZSA-N	C35H58O12	670.829	InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,22-14+/t23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,33-,34-/m1/s1		chebi:25106		cas	6834-98-6;	;kegg	C13299	D01829;	;knapsack	C00018805;	;formula	C35H58O12
chebi:6929				Micromelin		288.253	Micromelin	InChI=1S/C15H12O6/c1-15-13(21-15)12(20-14(15)17)8-5-7-3-4-11(16)19-9(7)6-10(8)18-2/h3-6,12-13H,1-2H3/t12-,13-,15-/m0/s1	VIORQNDMAWQQCV-YDHLFZDLSA-N	COc1cc2oc(=O)ccc2cc1[C@@H]1OC(=O)[C@@]2(C)O[C@@H]12	C15H12O6				cas	15085-71-9;	;kegg	C09277;	;knapsack	C00002484;	;formula	C15H12O6
chebi:17310		chebi:45112	chebi:8667	chebi:14976	chebi:26423		pyridoxal		Pyridoxal	InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3	3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE	pyridoxal	3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde	RADKZDMFGJYCBB-UHFFFAOYSA-N	C8H9NO3	pyridoxaldehyde	[H]C(=O)c1c(CO)cnc(C)c1O	167.16200		chebi:38187		wikipedia	Pyridoxal;	;pdbechem	PXL;	;kegg	C00250;	;formula	C8H9NO3;	;cas	66-72-8;	;metacyc	PYRIDOXAL;	;knapsack	C00007509;	;reaxys	383768;	;beilstein	383768;	;hmdb	HMDB01545;	;gmelin	218674;	;drugbank	DB00147;	;pmid	17765195	22770225	20381632	23801094	24365359
chebi:75810				N-(deoxyguanosin-8-yl)-2-acetylaminofluorene		QHNMSPBQWLPAMP-XUVXKRRUSA-N	dG-8-Aaf	8-[acetyl(9H-fluoren-2-yl)amino]-2'-deoxyguanosine	N-(Deoxyguanosin-8-yl)-N-acetyl-2-aminofluorene	dG-C8-AAF	InChI=1S/C25H24N6O5/c1-12(33)30(15-6-7-17-14(9-15)8-13-4-2-3-5-16(13)17)25-27-21-22(28-24(26)29-23(21)35)31(25)20-10-18(34)19(11-32)36-20/h2-7,9,18-20,32,34H,8,10-11H2,1H3,(H3,26,28,29,35)/t18-,19+,20+/m0/s1	C25H24N6O5	N-(Deoxyguanosin-8-yl)acetylaminofluorene	488.49530	CC(=O)N(c1nc2c(nc(N)[nH]c2=O)n1[C@H]1C[C@H](O)[C@@H](CO)O1)c1ccc-2c(Cc3ccccc-23)c1	Acetylaminofluorene-dG		chebi:24458		cas	37819-60-6;	;pmid	15380103	12888115	22904073	21064171	19354292;	;formula	C25H24N6O5;	;reaxys	3640922
chebi:21756				N(2)-methyl-L-lysine		N(2)-methyl-L-lysine	C7H16N2O2	160.21410	InChI=1S/C7H16N2O2/c1-9-6(7(10)11)4-2-3-5-8/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1	N(alpha)-methyl-L-lysine	OLYPWXRMOFUVGH-LURJTMIESA-N	CN[C@@H](CCCCN)C(O)=O		chebi:21752		beilstein	1723102;	;reaxys	1723102;	;formula	C7H16N2O2
chebi:80512				3-Hydroxy-5-methylhex-4-enoyl-CoA		893.68700	InChI=1S/C28H46N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,16-17,21-23,27,36,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,21-,22-,23?,27-/m1/s1	C28H46N7O18P3S	OLZYNLSKRKFUJC-GPZVIVARSA-N	CC(C)=CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12				kegg	C16469;	;formula	C28H46N7O18P3S
chebi:122973				N-[(1R,3S,4aS,9aR)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C26H28N2O7/c29-12-23-25-19(9-17(34-23)10-24(30)27-11-14-1-2-14)18-8-16(4-6-20(18)35-25)28-26(31)15-3-5-21-22(7-15)33-13-32-21/h3-8,14,17,19,23,25,29H,1-2,9-13H2,(H,27,30)(H,28,31)/t17-,19-,23+,25+/m0/s1	480.511	C1CC1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	C26H28N2O7	GLTVTIDBZPANQC-WPSJIRAHSA-N				lincs	LSM-34416;	;formula	C26H28N2O7
chebi:47955				(2R)-phycocyanobilin		C33H38N4O6	586.67818	XAVVMXGLKJSJDU-AHRHCINWSA-N	CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(\\C=C2/N=C(/C=C3\\NC(=O)[C@H](C)C3=CC)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C	InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7?,26-13-,27-14-,29-15-/t19-/m1/s1	(2R)-8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin-1,19(21H,24H)-dione		chebi:48863		formula	C33H38N4O6
chebi:15724		chebi:15263	chebi:9733	chebi:27126	chebi:15262		trimethylamine N-oxide		(CH3)3NO	Me3N(O)	C[N+](C)(C)[O-]	N(CH3)3O	trimethylamine oxide	Me3N(+)O(-)	UYPYRKYUKCHHIB-UHFFFAOYSA-N	TMAO	Trimethylaminoxid	Trimethylamine N-oxide	75.10970	N,N-dimethylmethanamine oxide	InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3	trimethyloxamine	C3H9NO	trimethylamine N-oxide				wikipedia	Trimethylamine_oxide;	;cas	1184-78-7;	;pdbechem	TMO;	;kegg	C01104;	;hmdb	HMDB00925;	;formula	C3H9NO;	;gmelin	1839;	;beilstein	1734787;	;metacyc	TRIMENTHLAMINE-N-O;	;pmid	22770225	12683801	3170512	17697669	19425246	1453985	3674879;	;reaxys	1734787
chebi:128097				(1S,2aR,8bR)-2-(cyclohexylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		371.517	CCCNC(=O)N1C[C@H]2[C@H]([C@H](N2CC3CCCCC3)CO)C4=CC=CC=C41	InChI=1S/C22H33N3O2/c1-2-12-23-22(27)25-14-19-21(17-10-6-7-11-18(17)25)20(15-26)24(19)13-16-8-4-3-5-9-16/h6-7,10-11,16,19-21,26H,2-5,8-9,12-15H2,1H3,(H,23,27)/t19-,20+,21+/m0/s1	NNCUELMFBOQLAJ-PWRODBHTSA-N	C22H33N3O2				lincs	LSM-39653;	;formula	C22H33N3O2
chebi:86213				1-tetracosanoyl-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine		872.28880	C50H98NO8P	GPCho(24:0/18:1n9)	Phosphatidylcholine(24:0/18:1n9)	PC(24:0/18:1n9)	GPCho(24:0/18:1w9)	InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h21,28,48H,6-20,22-27,29-47H2,1-5H3/b28-21-/t48-/m1/s1	(2R)-2-{[(9Z)-octadec-9-enoyl]oxy}-3-(tetracosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	RPFJUYGHQKYVGN-FQUFUIAJSA-N	Phosphatidylcholine(24:0/18:1w9)	CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC	PC(24:0/18:1w9)	PC(24:0/18:1(9Z))	1-Lignoceroyl-2-oleoyl-sn-glycero-3-phosphocholine		chebi:66970		hmdb	HMDB08762;	;formula	C50H98NO8P;	;lipid_maps_instance	LMGP01011152
chebi:67173				cortistatin B		[H][C@@]12C[C@H](O)[C@H](c3ccc4ccncc4c3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C	InChI=1S/C30H36N2O4/c1-28-8-6-20-13-21-26(34)27(35)22(32(2)3)15-29(21)9-10-30(20,36-29)24(28)14-23(33)25(28)18-5-4-17-7-11-31-16-19(17)12-18/h4-7,11-13,16,22-27,33-35H,8-10,14-15H2,1-3H3/t22-,23-,24+,25-,26+,27+,28-,29+,30+/m0/s1	(+)-cortistatin B	(1R,2R,3S,5R)-3-(dimethylamino)-17beta-(isoquinolin-7-yl)-5,8alpha-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-diene-1,2,16beta-triol	C30H36N2O4	(1R,2R,3S,5R,8alpha,16beta,17beta)-3-(dimethylamino)-17-(isoquinolin-7-yl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-diene-1,2,16-triol	488.61780	UOILBRZCKBLNDS-KMWHWPCOSA-N		chebi:67169	chebi:35681		reaxys	10503473;	;formula	C30H36N2O4;	;pmid	17765550	16522087
chebi:62451				alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GlcpNAc		N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine	(Gal)1 (GalNAc)1 (GlcNAc)1 (LFuc)1	OEMMSBBXHGIOBY-QVCBXWJVSA-N	InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-13(29-8(2)34)19(40)16(37)10(4-31)46-26)18(39)12(6-33)47-28(24)48-22-14(30-9(3)35)25(43)45-11(5-32)17(22)38/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21-,22+,23-,24+,25?,26+,27-,28-/m0/s1	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-D-GlcNAc	C28H48N2O20	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	732.68210				kegg	G00358;	;pmid	4104425	2458640	3115981;	;formula	C28H48N2O20;	;reaxys	1417804
chebi:72714				tetracosahexaenoic acid		THA	tetracosahexaenoic acids	C24:6		chebi:15904	chebi:59202	chebi:26208		pmid	23078175
chebi:94189				4-N-hydroxy-1-N-(2-pyridin-4-ylethyl)benzene-1,4-dicarboxamide		285.298	InChI=1S/C15H15N3O3/c19-14(17-10-7-11-5-8-16-9-6-11)12-1-3-13(4-2-12)15(20)18-21/h1-6,8-9,21H,7,10H2,(H,17,19)(H,18,20)	C1=CC(=CC=C1C(=O)NCCC2=CC=NC=C2)C(=O)NO	XJUUYALJVALNFT-UHFFFAOYSA-N	C15H15N3O3		chebi:22702		lincs	LSM-4809;	;formula	C15H15N3O3
chebi:95805				N-[[(2S,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)C(=O)CC3=CC=NC=C3)[C@H](C)CO	InChI=1S/C26H32N4O5/c1-17-14-30(18(2)16-31)26(34)22-11-21(6-5-19(3)32)13-28-25(22)35-23(17)15-29(4)24(33)12-20-7-9-27-10-8-20/h7-11,13,17-19,23,31-32H,12,14-16H2,1-4H3/t17-,18-,19-,23-/m1/s1	480.557	XXZIILLLBOPLBY-FZONSQQESA-N	C26H32N4O5		chebi:35618		lincs	LSM-7184;	;formula	C26H32N4O5
chebi:117140				2-(1,3-benzodioxol-5-ylmethylideneamino)oxy-N-(3-methylphenyl)acetamide		312.321	CC1=CC(=CC=C1)NC(=O)CON=CC2=CC3=C(C=C2)OCO3	C17H16N2O4	YIWNUCNIUSQNDB-UHFFFAOYSA-N	InChI=1S/C17H16N2O4/c1-12-3-2-4-14(7-12)19-17(20)10-23-18-9-13-5-6-15-16(8-13)22-11-21-15/h2-9H,10-11H2,1H3,(H,19,20)				lincs	LSM-28589;	;formula	C17H16N2O4
chebi:97140				2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-(2-pyridin-4-ylethyl)acetamide		GUCCOCGWZUYAMY-HSALFYBXSA-N	InChI=1S/C22H28N4O4/c27-15-20-19(26-22(29)13-17-3-1-2-9-24-17)5-4-18(30-20)14-21(28)25-12-8-16-6-10-23-11-7-16/h1-3,6-7,9-11,18-20,27H,4-5,8,12-15H2,(H,25,28)(H,26,29)/t18-,19+,20-/m1/s1	412.483	C1C[C@@H]([C@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)CC3=CC=CC=N3	C22H28N4O4				lincs	LSM-8519;	;formula	C22H28N4O4
chebi:9434				telmisartan		C33H30N4O2	Micardis	BIBR 277	4'-((4-methyl-6-(1-methyl-2-benzimidazolyl)-2-propyl-1-benzimidazolyl)methyl)-2-biphenylcarboxylic acid	514.61690	InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)	Telmisartan	RMMXLENWKUUMAY-UHFFFAOYSA-N	CCCc1nc2c(C)cc(cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O)-c1nc2ccccc2n1C	4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid	4'-[(1,4'-dimethyl-2'propyl[2,6'-bi-1H-benzimidazol]-1'-yl)methyl]-[1,1'-biphenyl]-2-carboxylic acid	4'-((1,4'-dimethyl-2'-propyl(2,6'-bi-1H-benzimidazol)-1'-yl)methyl)-(1,1'-biphenyl)-2-carboxylic acid	4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl][1,1'-biphenyl]-2-carboxylic acid	telmisartan				wikipedia	Telmisartan;	;cas	144701-48-4;	;lincs	LSM-3657;	;kegg	D00627	C07710;	;hmdb	HMDB15101;	;formula	C33H30N4O2;	;drugbank	DB00966;	;beilstein	6624054;	;patent	EP502314;	;reaxys	6624054;	;pmid	11558835	15498586	18008027	18360028	24048485
chebi:34446				(Z,Z,Z)-octadeca-4,7,10-trienenitrile		(4Z,7Z,10Z)-octadeca-4,7,10-trienenitrile	4Z,7Z,10Z-Octadecatrienenitrile	CCCCCCC\\C=C/C\\C=C/C\\C=C/CCC#N	(Z,Z,Z)-octadeca-4,7,10-trienenitrile	InChI=1S/C18H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h8-9,11-12,14-15H,2-7,10,13,16-17H2,1H3/b9-8-,12-11-,15-14-	C18H29N	259.42960	IZQMXCVZGSWCLH-ORZIMQNZSA-N		chebi:39269		kegg	C13832;	;formula	C18H29N
chebi:94037				N-(2-methyl-1,3-dioxo-5-isoindolyl)-1-naphthalenecarboxamide		C20H14N2O3	CN1C(=O)C2=C(C1=O)C=C(C=C2)NC(=O)C3=CC=CC4=CC=CC=C43	DAGFDXMLUFAFEX-UHFFFAOYSA-N	330.338	InChI=1S/C20H14N2O3/c1-22-19(24)16-10-9-13(11-17(16)20(22)25)21-18(23)15-8-4-6-12-5-2-3-7-14(12)15/h2-11H,1H3,(H,21,23)		chebi:48739		lincs	LSM-4634;	;formula	C20H14N2O3
chebi:70266				aglaiabbreviatin E		CC(C)(O)\\C=C\\CC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C	C30H48O2	440.70090	rel-(5R,8R,9R,10R,13R,14R,17S)-17-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-4,4,8,10,14-pentamethylhexadecahydro-3H-cyclopenta[a]phenanthren-3-one	InChI=1S/C30H48O2/c1-20(10-9-16-26(2,3)32)21-13-18-29(7)22(21)11-12-24-28(6)17-15-25(31)27(4,5)23(28)14-19-30(24,29)8/h9,16,21-24,32H,1,10-15,17-19H2,2-8H3/b16-9+/t21-,22-,23+,24-,28+,29-,30-/m1/s1	UEMOSIMEJKJGBC-MBMJWOSHSA-N		chebi:26878	chebi:36130		reaxys	21155750;	;formula	C30H48O2;	;pmid	21087017
chebi:52148				benethamine		N-benzyl-2-phenethylamine	N-benzyl-2-phenylethanamine	InChI=1S/C15H17N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2	C(Cc1ccccc1)NCc1ccccc1	N-phenethylbenzylamine	UPABQMWFWCMOFV-UHFFFAOYSA-N	N-benzylphenethylamine	N-Benzylphenethylamine	C15H17N	211.30220	N-(phenylmethyl)benzeneethanamine		chebi:32863		cas	3647-71-0;	;beilstein	2105306;	;reaxys	2105306;	;formula	C15H17N
chebi:3647				chlorpromazine		Chlorderazin	Aminazine	C17H19ClN2S	3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine	Contomin	ZPEIMTDSQAKGNT-UHFFFAOYSA-N	Chloropromazine	chlorpromazine	3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine	N-(3-dimethylaminopropyl)-3-chlorophenothiazine	3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethyl-1-propanamine	InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3	CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12	Thorazine	CPZ	chlorpromazinum	clorpromazina	318.86400	Chlorpromazine	Chlorpromados	Largactil		chebi:32876		wikipedia	Chlorpromazine;	;lincs	LSM-4017;	;kegg	D00270	C06906;	;formula	C17H19ClN2S;	;beilstein	289793;	;patent	US2645640;	;pdbechem	Z80;	;reaxys	289793;	;cas	50-53-3;	;hmdb	HMDB14620;	;drugbank	DB00477;	;pmid	14354584	20825390	1650428	14404586	7192992	2427628	16653219	15170372
chebi:128643				N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		RXBYOUMPLNOHOY-KUXNCQQFSA-N	InChI=1S/C33H53N5O6S/c1-24-18-38(25(2)22-39)33(40)29-17-28(35-45(41,42)32-21-37(5)23-34-32)14-15-30(29)44-26(3)11-9-10-16-43-31(24)20-36(4)19-27-12-7-6-8-13-27/h14-15,17,21,23-27,31,35,39H,6-13,16,18-20,22H2,1-5H3/t24-,25-,26-,31+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)CC4CCCCC4	C33H53N5O6S	647.871		chebi:24995		lincs	LSM-40197;	;formula	C33H53N5O6S
chebi:47505				4-(6-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)butyl dihydrogen phosphate		InChI=1S/C8H12ClN2O6P/c9-6-5(7(12)11-8(13)10-6)3-1-2-4-17-18(14,15)16/h1-4H2,(H2,14,15,16)(H2,10,11,12,13)	4-(6-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)butyl dihydrogen phosphate	4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) BUTYL PHOSPHATE	[H]OP(=O)(O[H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])c1c(Cl)n([H])c(=O)n([H])c1=O	DAUATIBSDSXXHA-UHFFFAOYSA-N	298.61722	C8H12ClN2O6P				pdbechem	JCL;	;formula	C8H12ClN2O6P
chebi:88596				PI(18:1(11Z)/18:3(9Z,12Z,15Z))		PI(18:1n7/18:3n3)	[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(18:1n7/18:3n3)	PI(18:1w7/18:3w3)	PI(18:1/18:3)	1-(11Z-Octadecenoyl)-2-(9Z,12Z,15Z-octadeatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(18:1w7/18:3w3)	PIno(18:1/18:3)	C45H79O13P	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])(O)=O	Phosphatidylinositol(18:1n7/18:3n3)	859.076	XOCJWQRCSPVKML-XDPJAJCUSA-N	1-Vaccenoyl-2-alpha-linolenoyl-sn-glycero-3-phosphoinositol	PIno(18:1w7/18:3w3)	Phosphatidylinositol(36:4)	Phosphatidylinositol(18:1/18:3)	PIno(36:4)	PI(36:4)	InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18,20,37,40-45,48-52H,3-5,7,9-11,16-17,19,21-36H2,1-2H3,(H,53,54)/b8-6-,14-12-,15-13-,20-18-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	1-Vaccenoyl-2-a-linolenoyl-sn-glycero-3-phosphoinositol		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09828;	;metacyc	Phosphatidylinositols;	;formula	C45H79O13P;	;pmid	20671299
chebi:125711				[(3aS,4R,9bS)-8-(2-fluorophenyl)-5-methyl-1-[(4-methyl-4H-imidazol-2-yl)sulfonyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		InChI=1S/C23H25FN4O3S/c1-14-12-25-23(26-14)32(30,31)28-10-9-17-21(13-29)27(2)20-8-7-15(11-18(20)22(17)28)16-5-3-4-6-19(16)24/h3-8,11-12,14,17,21-22,29H,9-10,13H2,1-2H3/t14?,17-,21-,22-/m0/s1	C23H25FN4O3S	XWWQXQSAOXPZDK-ZEEYSAAHSA-N	456.535	CC1C=NC(=N1)S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C5=CC=CC=C5F)N([C@H]3CO)C				lincs	LSM-37280;	;formula	C23H25FN4O3S
chebi:2729				Anibine		WOOQLVPKDONBEX-UHFFFAOYSA-N	InChI=1S/C11H9NO3/c1-14-9-5-10(15-11(13)6-9)8-3-2-4-12-7-8/h2-7H,1H3	Anibine	C11H9NO3	COc1cc(oc(=O)c1)-c1cccnc1	203.194		chebi:75885		cas	643-91-4;	;kegg	C10127;	;knapsack	C00002018;	;formula	C11H9NO3
chebi:45919		chebi:39247	chebi:45916		tridecanoic acid		tridecylic acid	SZHOJFHSIKHZHA-UHFFFAOYSA-N	n-tridecanoic acid	C13H26O2	tridecanoic acid	InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)	214.34430	C13:0	CCCCCCCCCCCCC(O)=O	n-tridecoic acid	N-TRIDECANOIC ACID		chebi:15904	chebi:39418		cas	638-53-9;	;pdbechem	TDA;	;kegg	C17076;	;formula	C13H26O2	214.34430;	;lipid_maps_instance	LMFA01010013;	;beilstein	508317;	;drugbank	DB02448;	;reaxys	508317;	;knapsack	C00007422
chebi:125318				(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	WIYHORLWMFSPCL-PHSVBEEISA-N	InChI=1S/C32H47N3O6/c1-22-17-35(23(2)20-36)32(37)27-16-26(33(4)5)11-13-28(27)41-24(3)9-7-8-14-38-31(22)19-34(6)18-25-10-12-29-30(15-25)40-21-39-29/h10-13,15-16,22-24,31,36H,7-9,14,17-21H2,1-6H3/t22-,23+,24-,31+/m0/s1	569.733	C32H47N3O6		chebi:24995		lincs	LSM-36790;	;formula	C32H47N3O6
chebi:7935				paromomycin sulfate		(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside sulfate	C23H45N5O14.(H2O4S)n	Humatin	aminosidine sulfate	aminosidine sulphate	aminosidin sulfate				wikipedia	Paromomycin_sulfate;	;kegg	D00868;	;formula	C23H45N5O14.(H2O4S)n;	;cas	1263-89-4;	;drugbank	DB01421;	;pmid	17582067	18447603	8036682;	;reaxys	21343285
chebi:117021				5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-2H-pyrazolo[3,4-b]pyridin-6-one		InChI=1S/C25H26N4O3/c1-25(2,3)22-19-12-17(14-26-13-16-9-10-20-21(11-16)32-15-31-20)24(30)27-23(19)29(28-22)18-7-5-4-6-8-18/h4-12,26,28H,13-15H2,1-3H3	430.500	XSNOIGMPNQTIHN-UHFFFAOYSA-N	C25H26N4O3	CC(C)(C)C1=C2C=C(C(=O)N=C2N(N1)C3=CC=CC=C3)CNCC4=CC5=C(C=C4)OCO5				lincs	LSM-28469;	;formula	C25H26N4O3
chebi:124236				N-[[(2S,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		C24H33N3O5S	475.603	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO	ZRFMJOMCDWKIOJ-PMAPCBKXSA-N	InChI=1S/C24H33N3O5S/c1-17-14-27(18(2)16-28)24(29)21-13-19(25(3)4)11-12-22(21)32-23(17)15-26(5)33(30,31)20-9-7-6-8-10-20/h6-13,17-18,23,28H,14-16H2,1-5H3/t17-,18-,23-/m1/s1		chebi:35358		lincs	LSM-35678;	;formula	C24H33N3O5S
chebi:79053				diisobutyl phthalate		di-iso-butyl phthalate	isobutyl-o-phthalate	di(i-butyl)phthalate	C16H22O4	di-2-methylpropyl phthalate	diisobutyl phthalate	278.34350	DIBP	isobutyl phthalate	phthalic acid, diisobutyl ester	1,2-benzenedicarboxylic acid di(2-methylpropyl) ester	CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C	bis(2-methylpropyl) phthalate	MGWAVDBGNNKXQV-UHFFFAOYSA-N	1,2-benzenedicarboxylic acid, 1,2-bis(2-methylpropyl) ester	InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3	1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester		chebi:35484		wikipedia	Diisobutyl_phthalate;	;kegg	C15205;	;hmdb	HMDB13835;	;formula	C16H22O4;	;cas	84-69-5;	;pmid	17454364	18602967	24349328	23955327	22820759	16458459	18706996	16516415
chebi:106680				1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		InChI=1S/C27H36N4O5/c1-6-25(32)31-15-18(2)24(35-5)16-30(4)26(33)22-13-12-21(14-23(22)36-17-19(31)3)29-27(34)28-20-10-8-7-9-11-20/h7-14,18-19,24H,6,15-17H2,1-5H3,(H2,28,29,34)/t18-,19-,24+/m1/s1	CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)OC[C@H]1C)C)OC)C	496.600	XAICKZHKLVEFIU-IECBHUPTSA-N	C27H36N4O5		chebi:24995		lincs	LSM-18038;	;formula	C27H36N4O5
chebi:88409				(E)-4,4-Dimethyl-2-pentene		(e)-4,4-Dimethyl-2-pentene	98.186	(2E)-4,4-dimethylpent-2-ene	InChI=1S/C7H14/c1-5-6-7(2,3)4/h5-6H,1-4H3/b6-5+	BIDIHFPLDRSAMB-AATRIKPKSA-N	C/C(=C(/C(C)(C)C)\\[H])/[H]	C7H14				hmdb	HMDB61894;	;pmid	24421258;	;formula	C7H14
chebi:126088				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(2-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide		C21H29N3O5	C1CC(C1)NC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)C4=CC=CC=N4)O	PBSPTXLCKNYIOO-JFRXWTBNSA-N	403.473	InChI=1S/C21H29N3O5/c25-15-11-24(21(27)17-6-1-2-9-22-17)18-8-7-16(29-19(18)13-28-12-15)10-20(26)23-14-4-3-5-14/h1-2,6,9,14-16,18-19,25H,3-5,7-8,10-13H2,(H,23,26)/t15-,16+,18-,19+/m1/s1		chebi:26420	chebi:33859		lincs	LSM-37655;	;formula	C21H29N3O5
chebi:88693				5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-4'-O-sulphate		C=1(C=C(C=C(C1OS(=O)(=O)O)O)CC2OC(CC2)=O)O	InChI=1S/C11H12O8S/c12-8-4-6(3-7-1-2-10(14)18-7)5-9(13)11(8)19-20(15,16)17/h4-5,7,12-13H,1-3H2,(H,15,16,17)	C11H12O8S	NPIMUIQBYBJSBB-UHFFFAOYSA-N	304.275	{2,6-dihydroxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid				hmdb	HMDB59987;	;pmid	22827565;	;formula	C11H12O8S
chebi:51297				acene dinitrile		acene dinitriles	acene-dinitriles	dicyanoacenes	acene dinitrile		chebi:51298	chebi:51308		formula	
chebi:115472				(1-methyl-2-benzo[e]benzofuranyl)-phenylmethanone		InChI=1S/C20H14O2/c1-13-18-16-10-6-5-7-14(16)11-12-17(18)22-20(13)19(21)15-8-3-2-4-9-15/h2-12H,1H3	286.325	C20H14O2	ZKNZFFSZGIOMNJ-UHFFFAOYSA-N	CC1=C(OC2=C1C3=CC=CC=C3C=C2)C(=O)C4=CC=CC=C4				lincs	LSM-26929;	;formula	C20H14O2
chebi:93338				N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide		YLAZEWZHIRBZDA-NFBKMPQASA-N	C23H39NO2	InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-16-19-22(25)24-20(2)23(26)21-17-14-13-15-18-21/h13-15,17-18,20,23,26H,3-12,16,19H2,1-2H3,(H,24,25)/t20-,23-/m1/s1	361.562	CCCCCCCCCCCCCC(=O)N[C@H](C)[C@H](C1=CC=CC=C1)O				lincs	LSM-3703;	;formula	C23H39NO2
chebi:118185				1-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(2-methoxyphenyl)urea		InChI=1S/C28H35N3O5/c1-35-25-10-6-5-9-23(25)29-28(34)30-24-12-11-22(36-26(24)19-32)18-27(33)31-15-13-21(14-16-31)17-20-7-3-2-4-8-20/h2-12,21-22,24,26,32H,13-19H2,1H3,(H2,29,30,34)/t22-,24-,26-/m1/s1	XNNPHUWWMNRDCG-QIGHUWCUSA-N	493.596	COC1=CC=CC=C1NC(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	C28H35N3O5				lincs	LSM-29634;	;formula	C28H35N3O5
chebi:103580				1-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		C33H49N5O6	GBDHSNMZLIRBLK-RPQPUBLWSA-N	611.773	InChI=1S/C33H49N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,39H,10-12,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24+,25+,30-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3		chebi:24995		lincs	LSM-14924;	;formula	C33H49N5O6
chebi:80011				B 823-08		353.36200	C16H14F3N3OS	InChI=1S/C16H14F3N3OS/c1-9-13(20-6-5-14(9)23-2)8-24-15-21-11-4-3-10(16(17,18)19)7-12(11)22-15/h3-7H,8H2,1-2H3,(H,21,22)	CEXGUUCQSXKHRS-UHFFFAOYSA-N	COc1ccnc(CSc2nc3cc(ccc3[nH]2)C(F)(F)F)c1C		chebi:35618		cas	86604-69-5;	;kegg	C15664;	;formula	C16H14F3N3OS
chebi:88808				DG(14:0/18:3(6Z,9Z,12Z)/0:0)		DG(14:0/18:3n6)	Diacylglycerol(14:0/18:3n6)	DG(14:0/18:3)	Diacylglycerol(14:0/18:3w6)	DAG(14:0/18:3w6)	Diacylglycerol(32:3)	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate	IAIYEYSEKAMSAJ-ANQMXWCJSA-N	Diacylglycerol	Diglyceride	C35H62O5	562.865	DG(14:0/18:3w6)	DAG(14:0/18:3n6)	DAG(14:0/18:3)	DG(32:3)	1-Myristoyl-2-g-linolenoyl-sn-glycerol	InChI=1S/C35H62O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,20,22,33,36H,3-10,12,14-15,18-19,21,23-32H2,1-2H3/b13-11-,17-16-,22-20-/t33-/m0/s1	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	1-Myristoyl-2-gamma-linolenoyl-sn-glycerol	DAG(32:3)	Diacylglycerol(14:0/18:3)		chebi:18035		hmdb	HMDB07017;	;pmid	20671299;	;formula	C35H62O5
chebi:122034				4-[[2-(cyclohexylamino)-2-oxoethyl]thio]-3-nitrobenzoic acid methyl ester		C16H20N2O5S	RULRIFKPXKSRTF-UHFFFAOYSA-N	InChI=1S/C16H20N2O5S/c1-23-16(20)11-7-8-14(13(9-11)18(21)22)24-10-15(19)17-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,17,19)	COC(=O)C1=CC(=C(C=C1)SCC(=O)NC2CCCCC2)[N+](=O)[O-]	352.407		chebi:25553		lincs	LSM-33477;	;formula	C16H20N2O5S
chebi:133238				N-[(1R,2S)-2,6-dimethyindan-1-yl]-6-[(1R)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine		N1=C(N=C(N=C1[C@@H](C)F)N)N[C@@]2([C@H](CC3=C2C=C(C=C3)C)C)[H]	YFONKFDEZLYQDH-OPQQBVKSSA-N	C16H20FN5	InChI=1S/C16H20FN5/c1-8-4-5-11-7-9(2)13(12(11)6-8)19-16-21-14(10(3)17)20-15(18)22-16/h4-6,9-10,13H,7H2,1-3H3,(H3,18,19,20,21,22)/t9-,10+,13+/m0/s1	indaziflam (major isomer)	301.363	N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-6-[(1R)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine		chebi:133240		cas	730979-19-8;	;reaxys	12024778;	;formula	C16H20FN5
chebi:85633				(9S,10R)-dihydroxyoctadecanoic acid		(9S,10R)-dihydroxyoctadecanoic acid	(9S,10R)-dihydroxystearic acid	CCCCCCCC[C@@H](O)[C@@H](O)CCCCCCCC(O)=O	C18H36O4	InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17+/m1/s1	VACHUYIREGFMSP-SJORKVTESA-N	316.47600		chebi:15904	chebi:24654	chebi:35972		reaxys	1728017;	;formula	C18H36O4
chebi:37746				aldehydo-L-allose		GZCGUPFRVQAUEE-MOJAZDJTSA-N	180.15588	(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexanal	C6H12O6	aldehydo-L-allo-hexose	aldehydo-L-allose	[H]C(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m1/s1		chebi:37747	chebi:37748		beilstein	1724618;	;formula	C6H12O6
chebi:39256				(R)-methoprene		InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+/t16-/m0/s1	propan-2-yl (2E,4E,7R)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate	NFGXHKASABOEEW-UQHDCKCOSA-N	310.47146	COC(C)(C)CCC[C@@H](C)C\\C=C\\C(C)=C\\C(=O)OC(C)C	isopropyl (2E,4E,7R)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate	C19H34O3		chebi:34839		beilstein	4906391;	;formula	C19H34O3
chebi:79472				2-(4-ethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one		UULUTYMORLDHPL-UHFFFAOYSA-N	4'-ethoxy-5,6,7,8,-tetramethoxyflavone	InChI=1S/C21H22O7/c1-6-27-13-9-7-12(8-10-13)15-11-14(22)16-17(23-2)19(24-3)21(26-5)20(25-4)18(16)28-15/h7-11H,6H2,1-5H3	386.39520	CCOc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1	2-(4-ethoxyphenyl)-5,6,7,8-tetramethoxy-4H-chromen-4-one	C21H22O7		chebi:76875		kegg	C14948;	;reaxys	25076067;	;formula	C21H22O7
chebi:66046				6-hydroxyluteolin 7-O-laminaribioside		626.51690	YNOSNIYDHUBEBU-HGKFCXGKSA-N	[H][C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@@H](Oc2cc3oc(cc(=O)c3c(O)c2O)-c2ccc(O)c(O)c2)[C@@H]1O	C27H30O17	5,6,3',4'-tetrahydroxyflavone-7-O-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranoside	2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxo-4H-chromen-7-yl 3-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	InChI=1S/C27H30O17/c28-6-15-19(34)22(37)23(38)26(42-15)44-25-20(35)16(7-29)43-27(24(25)39)41-14-5-13-17(21(36)18(14)33)11(32)4-12(40-13)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2/t15-,16-,19-,20-,22+,23-,24-,25+,26+,27-/m1/s1				reaxys	15769702;	;formula	C27H30O17;	;pmid	16124783
chebi:53427				poly(vinylcarbazole) macromolecule		polyvinyl carbazole	poly(9-ethenyl-9H-carbazole)	PVK	N-Vinylcarbazole homopolymer	poly(N-vinyl carbazole)	Vinylcarbazole polymer	poly[1-(9H-carbazol-9-yl)ethylene]	9-Vinylcarbazole homopolymer	Poly-N-vinylcarbazole	(C14H11N)n	poly(vinylcarbazole)	Poly(9-vinylcarbazole)	polyvinylcarbazole				beilstein	9382865;	;cas	25067-59-8;	;formula	(C14H11N)n
chebi:48202		chebi:163		nanaomycin A		Nanafrocine	Nanafrocin	(1S,3R)-Nanaomycin A	[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4,5,10-tetrahydro-1H-naphtho[2,3-c]pyran-3-yl]acetic acid	[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4,5,10-tetrahydro-1H-benzo[g]isochromen-3-yl]acetic acid	C[C@@H]1O[C@@H](CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2=O	302.27876	C16H14O6	Rosanomycin A	ZCJHPTKRISJQTN-JGVFFNPUSA-N	Nanafrocinum	Nanomycin A	InChI=1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8+/m0/s1		chebi:48129	chebi:25830	chebi:25384		cas	52934-83-5;	;beilstein	7182745;	;kegg	C10377;	;knapsack	C00002845;	;formula	C16H14O6
chebi:37891				cycloocta-1,3,5-triene		C1C\\C=C/C=C\\C=C/1	106.16500	InChI=1S/C8H10/c1-2-4-6-8-7-5-3-1/h1-6H,7-8H2/b2-1-,5-3-,6-4-	C8H10	ICPMUWPXCAVOOQ-XCADPSHZSA-N	cycloocta-1,3,5-triene	1,3,5-cyclooctatriene		chebi:51733		cas	1871-52-9;	;beilstein	1901036;	;gmelin	260127;	;formula	C8H10
chebi:73496				Glu-Gly-Trp		N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	L-alpha-glutamylglycyl-L-tryptophan	390.39050	GGJOGFJIPPGNRK-JSGCOSHPSA-N	E-G-W	EGW	L-Glu-Gly-L-Trp	InChI=1S/C18H22N4O6/c19-12(5-6-16(24)25)17(26)21-9-15(23)22-14(18(27)28)7-10-8-20-13-4-2-1-3-11(10)13/h1-4,8,12,14,20H,5-7,9,19H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/t12-,14-/m0/s1	C18H22N4O6		chebi:47923		formula	C18H22N4O6
chebi:118016				N-[(2R,3S,6S)-6-[2-(4-cyclopropyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide		C1C[C@@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3CC3)CO)NC(=O)C4=CN=CC=C4	C19H25N5O3	371.434	InChI=1S/C19H25N5O3/c25-12-18-16(21-19(26)14-2-1-8-20-10-14)6-5-15(27-18)7-9-24-11-17(22-23-24)13-3-4-13/h1-2,8,10-11,13,15-16,18,25H,3-7,9,12H2,(H,21,26)/t15-,16-,18-/m0/s1	HDVOKISSOHDMNH-BQFCYCMXSA-N				lincs	LSM-29465;	;formula	C19H25N5O3
chebi:45353		chebi:8164		phosphoramidon		CC(C)C[C@H](NP(O)(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	N-ALPHA-L-RHAMNOPYRANOSYLOXY(HYDROXYPHOSPHINYL)-L-LEUCYL-L-TRYPTOPHAN	InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1	(2S)-2-{[(2S)-2-{[(S)-hydroxy{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}phosphoryl]amino}-4-methylpentanoyl]amino}-3-(1H-indol-3-yl)propanoic acid (non-preferred name)	543.50390	N-(N-(((6-deoxy-alpha-L-mannopyranosyl)oxy)hydroxyphosphinyl)-L-leucyl)-L-tryptophan	ZPHBZEQOLSRPAK-XLCYBJAPSA-N	C23H34N3O10P	N-(hydroxy{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}phosphoryl)-L-leucyl-L-tryptophan		chebi:46761		wikipedia	Phosphoramidon;	;pdbechem	RDF;	;kegg	C00563;	;formula	C23H34N3O10P;	;cas	36357-77-4;	;pmid	24000822	7687732	1579051	6363990	23988485;	;knapsack	C00017972;	;reaxys	5368869
chebi:117193				N-[2-(1-cyclohexenyl)ethyl]-1-phenyl-5-tetrazolamine		269.345	SREKFVYWFHWCJD-UHFFFAOYSA-N	InChI=1S/C15H19N5/c1-3-7-13(8-4-1)11-12-16-15-17-18-19-20(15)14-9-5-2-6-10-14/h2,5-7,9-10H,1,3-4,8,11-12H2,(H,16,17,19)	C1CCC(=CC1)CCNC2=NN=NN2C3=CC=CC=C3	C15H19N5				lincs	LSM-28642;	;formula	C15H19N5
chebi:28011		chebi:2227	chebi:20746		2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1=O	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-6-oxocyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	XUJOIUADEGVEIA-SOAMHPODSA-N	6-Oxo-2-hydroxycyclohexanecarboxyl-coenzyme A	6-Oxo-2-hydroxycyclohexane-1-carboxyl-CoA	C28H44N7O19P3S	2-hydroxy-6-oxocyclohexane-1-carbonyl-coenzyme A	6-Oxo-2-hydroxycyclohexanecarboxyl-CoA	907.67202	6-Oxo-2-hydroxycyclohexane-1-carbonyl-CoA	InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14?,16-,18?,20-,21-,22+,26-/m1/s1	6-Oxo-2-hydroxycyclohexanecarbonyl-CoA		chebi:15489	chebi:20060		um-bbd_compid	c0232;	;kegg	C09825;	;formula	C28H44N7O19P3S
chebi:128185				(6S,7R,8R)-8-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-7-[4-(3-pyridinyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		WGGOFDUSRSVELN-FUPPJEDESA-N	InChI=1S/C24H27N3O4/c28-15-21-23(17-5-3-16(4-6-17)19-2-1-9-25-12-19)20-13-26(14-22(29)27(20)21)24(30)18-7-10-31-11-8-18/h1-6,9,12,18,20-21,23,28H,7-8,10-11,13-15H2/t20-,21+,23-/m1/s1	C24H27N3O4	C1COCCC1C(=O)N2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CN=CC=C5	421.490				lincs	LSM-39740;	;formula	C24H27N3O4
chebi:95141				LSM-6410		InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/t9?,11-,12+,15+/m1/s1	CC(C(=O)N[C@H]1[C@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)OC3=CC=CC=C3	C17H20N2O5S	NONJJLVGHLVQQM-SKEOLLKRSA-N	364.418		chebi:17334		lincs	LSM-6410;	;formula	C17H20N2O5S
chebi:118326				N-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]cyclobutanecarboxamide		WTINLZZCKOEXLA-TUAOUCFPSA-N	C1CC(C1)C(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCN	256.342	C13H24N2O3	InChI=1S/C13H24N2O3/c14-7-6-10-4-5-11(12(8-16)18-10)15-13(17)9-2-1-3-9/h9-12,16H,1-8,14H2,(H,15,17)/t10-,11+,12-/m0/s1				lincs	LSM-29775;	;formula	C13H24N2O3
chebi:32661				asparaginium		133.12594	3-amino-1-carboxy-3-oxopropan-1-aminium	DCXYFEDJOCDNAF-UHFFFAOYSA-O	asparaginium	InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1	asparagine cation	H2asp(+)	C4H9N2O3	NC(=O)CC([NH3+])C(O)=O				formula	C4H9N2O3
chebi:126156				1-(1,3-benzodioxol-5-yl)-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CN(C)CC5=CC=C(C=C5)OC6=CC=CC=C6)[C@@H](C)CO	C37H40N4O7	SIHGKWCNYKQFFR-FZLAZKPRSA-N	652.738	InChI=1S/C37H40N4O7/c1-24-19-41(25(2)22-42)36(43)31-17-27(38-37(44)39-28-12-16-33-34(18-28)46-23-45-33)11-15-32(31)48-35(24)21-40(3)20-26-9-13-30(14-10-26)47-29-7-5-4-6-8-29/h4-18,24-25,35,42H,19-23H2,1-3H3,(H2,38,39,44)/t24-,25-,35-/m0/s1		chebi:35618		lincs	LSM-37723;	;formula	C37H40N4O7
chebi:109311				N-[3-(3,5-dimethyl-1-piperidinyl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide		InChI=1S/C19H30N2OS/c1-14-10-15(2)12-21(11-14)9-5-8-20-19(22)17-13-23-18-7-4-3-6-16(17)18/h13-15H,3-12H2,1-2H3,(H,20,22)	C19H30N2OS	PSUWUZOXZUGHPC-UHFFFAOYSA-N	334.521	CC1CC(CN(C1)CCCNC(=O)C2=CSC3=C2CCCC3)C				lincs	LSM-20709;	;formula	C19H30N2OS
chebi:27012				tocopherolquinone		tocopherolquinone		chebi:26127	chebi:26255		
chebi:125309				3-(3-anilino-3-oxoprop-1-enyl)-N-hydroxybenzamide		XEHCHKBXLKRMMJ-UHFFFAOYSA-N	282.295	C1=CC=C(C=C1)NC(=O)C=CC2=CC(=CC=C2)C(=O)NO	InChI=1S/C16H14N2O3/c19-15(17-14-7-2-1-3-8-14)10-9-12-5-4-6-13(11-12)16(20)18-21/h1-11,21H,(H,17,19)(H,18,20)	C16H14N2O3		chebi:23247		lincs	LSM-36780;	;formula	C16H14N2O3
chebi:125811				LSM-37379		InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21-,22+,23+/m1/s1	C25H35N3O6	KBGVHZBKJITMSF-MQRVUQIVSA-N	C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C)OC	473.563		chebi:24995		lincs	LSM-37379;	;formula	C25H35N3O6
chebi:70389				Sculponeatin C		JWBVQJZXSQDXKU-DOAWMXAISA-N	[H][C@@]12C[C@@H](O)[C@@]3([H])[C@]4(COC(=O)[C@]3(C1)C(=O)C2=C)[C@@H]1CC[C@@]2(C)CO[C@H](O1)[C@@]42[H]	InChI=1S/C20H24O6/c1-9-10-5-11(21)13-19(6-10,15(9)22)17(23)25-8-20(13)12-3-4-18(2)7-24-16(26-12)14(18)20/h10-14,16,21H,1,3-8H2,2H3/t10-,11-,12+,13-,14-,16-,18+,19+,20+/m1/s1	C20H24O6	360.40100				pmid	20949916;	;formula	C20H24O6
chebi:21291				L-fuconate		NBFWIISVIFCMDK-RSJOWCBRSA-M	6-deoxy-L-galactonate	InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4+,5-/m0/s1	C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O	L-fuconate	179.14794	L-Fuconate	C6H11O6		chebi:24115		kegg	C01720;	;formula	C6H11O6
chebi:10535				dXTP		508.166	O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)n1cnc2c1[nH]c(=O)[nH]c2=O	C10H15N4O14P3	InChI=1S/C10H15N4O14P3/c15-4-1-6(14-3-11-7-8(14)12-10(17)13-9(7)16)26-5(4)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,15H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H2,12,13,16,17)/t4-,5+,6+/m0/s1	dXTP	WRTKMPONLHLBBL-KVQBGUIXSA-N		chebi:26398		kegg	C01348;	;formula	C10H15N4O14P3
chebi:131337				tricaine(1+)		C1=C(C=CC=C1C(=O)OCC)[NH3+]	InChI=1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3/p+1	166.197	3-(ethoxycarbonyl)anilinium	tricaine cation	C9H12NO2	ZMCBYSBVJIMENC-UHFFFAOYSA-O				formula	C9H12NO2
chebi:46867				indolyl carboxylic acid		indolyl carboxylic acids		chebi:33575		formula	
chebi:106212				(2R,3R)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C29H34FN3O4	InChI=1S/C29H34FN3O4/c1-19-15-33(20(2)18-34)29(35)25-13-22(24-7-5-6-8-26(24)36-4)14-31-28(25)37-27(19)17-32(3)16-21-9-11-23(30)12-10-21/h5-14,19-20,27,34H,15-18H2,1-4H3/t19-,20-,27+/m1/s1	OEWYWQPTOLBINC-DVHCVUMVSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)CC4=CC=C(C=C4)F)[C@H](C)CO	507.597				lincs	LSM-17573;	;formula	C29H34FN3O4
chebi:88512				PS(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z))		PS(40:6)	InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,42-43H,3-10,15-16,21-22,27-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t42-,43+/m1/s1	PS(20:3/20:3)	PSer(20:3/20:3)	Phosphatidylserine(20:3n6/20:3n6)	PS(20:3w6/20:3w6)	Phosphatidylserine(20:3w6/20:3w6)	PS(20:3n6/20:3n6)	(2S)-2-amino-3-({[(2R)-2,3-bis[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid	836.088	C46H78NO10P	Phosphatidylserine(40:6)	1,2-Dihomo-gamma-linolenoyl-rac-glycero-3-phosphoserine	PSer(20:3w6/20:3w6)	PSer(40:6)	Phosphatidylserine(20:3/20:3)	[H][C@](COP(OC[C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(=O)O)(C(O)=O)N	PSer(20:3n6/20:3n6)	WRPSJPJIWZQQBY-OAQYUCESSA-N	1,2-Dihomo-g-linolenoyl-rac-glycero-3-phosphoserine		chebi:18303		hmdb	HMDB12426;	;pmid	20671299;	;formula	C46H78NO10P
chebi:98768				N-[2-[(2R,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-(4-morpholinyl)acetamide		JNXYUDJSGYXBCY-NZSAHSFTSA-N	InChI=1S/C20H30FN3O6S/c21-15-1-4-17(5-2-15)31(27,28)23-18-6-3-16(30-19(18)14-25)7-8-22-20(26)13-24-9-11-29-12-10-24/h1-2,4-5,16,18-19,23,25H,3,6-14H2,(H,22,26)/t16-,18+,19-/m1/s1	C20H30FN3O6S	C1C[C@@H]([C@H](O[C@H]1CCNC(=O)CN2CCOCC2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	459.534		chebi:22475		lincs	LSM-10147;	;formula	C20H30FN3O6S
chebi:118821				N-[(2S,3R,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(1-piperidinyl)propanamide		C22H35N3O5S	InChI=1S/C22H35N3O5S/c26-17-21-20(24-22(27)12-16-25-14-5-2-6-15-25)10-9-18(30-21)11-13-23-31(28,29)19-7-3-1-4-8-19/h1,3-4,7-8,18,20-21,23,26H,2,5-6,9-17H2,(H,24,27)/t18-,20+,21+/m0/s1	GOYHAEMMGZTJNJ-CEWLAPEOSA-N	C1CCN(CC1)CCC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3	453.597				lincs	LSM-30270;	;formula	C22H35N3O5S
chebi:4591				dihydrotachysterol		[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1\\C[C@@H](O)CC[C@@H]1C)[C@H](C)\\C=C\\[C@H](C)C(C)C	InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26+,27-,28+/m0/s1	Anti-tetany substance 10	dihydrotachysterol	dihidrotaquisterol	(3S,5E,7E,10S,22E)-9,10-secoergosta-5,7,22-trien-3-ol	C28H46O	ILYCWAKSDCYMBB-OPCMSESCSA-N	398.66424	Dihydrotachysterol	dihydrotachysterolum	AT 10				wikipedia	Dihydrotachysterol;	;kegg	C06957	D00299;	;formula	C28H46O;	;lipid_maps_instance	LMST03010056;	;cas	67-96-9;	;drugbank	DB01070;	;pmid	25075826	24766747;	;reaxys	2062504
chebi:91051				ethyl N-benzoyl-L-tyrosinate		C=1(C[C@@H](C(OCC)=O)NC(=O)C=2C=CC=CC2)C=CC(O)=CC1	PhCO-Tyr-OEt	C18H19NO4	InChI=1S/C18H19NO4/c1-2-23-18(22)16(12-13-8-10-15(20)11-9-13)19-17(21)14-6-4-3-5-7-14/h3-11,16,20H,2,12H2,1H3,(H,19,21)/t16-/m0/s1	313.348	ethyl N-benzoyl-L-tyrosinate	Ethyl benzoyltyrosinate	SRLROPAFMUDDRC-INIZCTEOSA-N	N-Benzoyl-L-tyrosine ethyl ester	Benzoyltyrosine ethyl ester		chebi:23990	chebi:22702		cas	3483-82-7;	;pmid	2550337;	;formula	C18H19NO4;	;reaxys	2223819
chebi:86399				(4R,6R)-hydroxy-2,2,6-trimethylcyclohexanone		(4R,6R)-hydroxy-2,2,6-trimethylcyclohexanone	156.22210	C[C@@H]1C[C@@H](O)CC(C)(C)C1=O	C9H16O2	InChI=1S/C9H16O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1	CSPVUHYZUZZRGF-RNFRBKRXSA-N	(4R)-hydroxy-(6R)-2,2,6-trimethylcyclohexanone	(4R,6R)-actinol		chebi:24693		reaxys	2554040;	;formula	C9H16O2;	;pmid	12621044
chebi:59969				GDP-D-glycero-alpha-D-manno-heptose		C17H27N5O17P2	guanosine 5'-[3-(D-glycero-alpha-D-manno-heptopyranosyl) dihydrogen diphosphate]	635.36710	[H][C@@]1(O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO	HRUXIQZFNLQZQA-LNASZZQASA-N	InChI=1S/C17H27N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H,31,32)(H,33,34)(H3,18,20,21,30)/t4-,5-,7-,8+,9+,10-,11+,12-,15-,16-/m1/s1				beilstein	9683331;	;formula	C17H27N5O17P2
chebi:106699				N-[(5S,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		C24H31N5O5	469.534	InChI=1S/C24H31N5O5/c1-15-12-29(17(3)30)16(2)14-34-21-10-18(27-23(31)20-11-25-8-9-26-20)6-7-19(21)24(32)28(4)13-22(15)33-5/h6-11,15-16,22H,12-14H2,1-5H3,(H,27,31)/t15-,16-,22-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C	OXKAOHVNWAVCBO-XCGNWRKASA-N		chebi:24995		lincs	LSM-18057;	;formula	C24H31N5O5
chebi:79432				(5alpha,17beta)-3-Methyl-androst-2-en-17-ol		QAIMFJMXMJSLSI-RBZZARIASA-N	288.46750	CC1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C1	InChI=1S/C20H32O/c1-13-8-10-19(2)14(12-13)4-5-15-16-6-7-18(21)20(16,3)11-9-17(15)19/h8,14-18,21H,4-7,9-12H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1	C20H32O				kegg	C14906;	;formula	C20H32O
chebi:73520				Ile-His		IH	CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O	InChI=1S/C12H20N4O3/c1-3-7(2)10(13)11(17)16-9(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7-,9-,10-/m0/s1	268.31220	L-isoleucyl-L-histidine	isoleucylhistidine	QNBYCZTZNOVDMI-HGNGGELXSA-N	L-Ile-L-His	Isoleucyl-Histidine	C12H20N4O3		chebi:46761		hmdb	HMDB28909;	;reaxys	8426200;	;formula	C12H20N4O3
chebi:85062				trimethylphenylammonium hydroxide		153.22150	[OH-].C[N+](C)(C)c1ccccc1	phenyltrimethylammonium hydroxide	Trimethylanilinium hydroxide	N,N,N-Trimethylbenzenaminium hydroxide	N,N,N-trimethylanilinium hydroxide	HADKRTWCOYPCPH-UHFFFAOYSA-M	Phenyl trimethyl ammonium hydroxide	C9H15NO	InChI=1S/C9H14N.H2O/c1-10(2,3)9-7-5-4-6-8-9;/h4-8H,1-3H3;1H2/q+1;/p-1				cas	1899-02-1;	;pmid	23775114	22410153;	;formula	C9H15NO;	;reaxys	3917033
chebi:78411				tricosan-1-ol		CCCCCCCCCCCCCCCCCCCCCCCO	n-tricosyl alcohol	FPLNRAYTBIFSFW-UHFFFAOYSA-N	tricosan-1-ol	n-tricosanol	tricosanol	1-tricosanol	InChI=1S/C23H48O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24/h24H,2-23H2,1H3	tricosyl alcohol	340.62660	C23H48O		chebi:77396		agr	IND44140294	IND44060770;	;cas	3133-01-5;	;pmid	19919935	12168766;	;formula	C23H48O;	;reaxys	1772787
chebi:113651				N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		537.652	KKCRHGGATFNVQS-RNHFSVANSA-N	InChI=1S/C29H39N5O5/c1-19-16-34(20(2)18-35)28(37)23-10-7-11-24(32-27(36)21-12-14-30-15-13-21)26(23)39-25(19)17-33(3)29(38)31-22-8-5-4-6-9-22/h7,10-15,19-20,22,25,35H,4-6,8-9,16-18H2,1-3H3,(H,31,38)(H,32,36)/t19-,20+,25+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	C29H39N5O5		chebi:25529		lincs	LSM-25083;	;formula	C29H39N5O5
chebi:98695				1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]-3-[4-(trifluoromethyl)phenyl]urea		COCC1=CN(N=N1)CC[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	ZOURSNKVQGBTHH-FGTMMUONSA-N	457.448	C20H26F3N5O4	InChI=1S/C20H26F3N5O4/c1-31-12-15-10-28(27-26-15)9-8-16-6-7-17(18(11-29)32-16)25-19(30)24-14-4-2-13(3-5-14)20(21,22)23/h2-5,10,16-18,29H,6-9,11-12H2,1H3,(H2,24,25,30)/t16-,17+,18-/m1/s1				lincs	LSM-10074;	;formula	C20H26F3N5O4
chebi:15450		chebi:10858	chebi:182	chebi:18542		(2R)-2-methylacyl-CoA		822.58900	C[C@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(2R)-2-methylacyl-CoAs	(2R)-2-Methylacyl-CoA	C24H39N7O17P3SR		chebi:25271		kegg	C05329;	;formula	C24H39N7O17P3SR
chebi:57336				2-methylbutanoyl-CoA(4-)		2-methylbutanoyl-CoA tetraanion	2-methylbutyryl-CoA(4-)	CCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14?,15-,18-,19-,20+,24-/m1/s1	2-methylbutanoyl-CoA	LYNVNYDEQMMNMZ-XGXNYEOVSA-J	C26H40N7O17P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] diphosphate}	847.61900	2-methylbutanoyl-coenzyme A(4-)		chebi:58342		formula	C26H40N7O17P3S
chebi:196991				4-hydroperoxycyclophosphamide		4-OOH Cyclophosphamide	293.08500	2-(bis(2-chloroethyl)amino)tetrahydro-2-oxideo-2H-1,3,2-oxazaphosphorin-4-yl hydroperoxide	C7H15Cl2N2O4P	OOC1CCOP(=O)(N1)N(CCCl)CCCl	4-Hydroperoxycyclofosfamide	2-(Bis(2-chloroethyl)amino)-4-hydroperoxytetrahydro-2H-1,3,2-oxazaphosphorine	VPAWVRUHMJVRHU-UHFFFAOYSA-N	2-[bis(2-chloroethyl)amino]-2-oxido-1,3,2-oxazaphosphinan-4-yl hydroperoxide	Perfosfamide (unspecified)	InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13)		chebi:35924		beilstein	531579;	;cas	39800-16-3;	;pmid	8024619;	;formula	C7H15Cl2N2O4P;	;patent	NL7208895	US3808297
chebi:125701				7-[(3-chlorophenyl)methyl]-4-phenyl-9-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-5-one		C22H23ClN4O2	MDLNBKGTNRCNPP-UHFFFAOYSA-N	C1CN2C(=CN=N2)COCC(NC(=O)C1C3=CC=CC=C3)CC4=CC(=CC=C4)Cl	InChI=1S/C22H23ClN4O2/c23-18-8-4-5-16(11-18)12-19-14-29-15-20-13-24-26-27(20)10-9-21(22(28)25-19)17-6-2-1-3-7-17/h1-8,11,13,19,21H,9-10,12,14-15H2,(H,25,28)	410.897				lincs	LSM-37270;	;formula	C22H23ClN4O2
chebi:121661				(3R,3aS,7R,7aS)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-7-methyl-2-(phenylmethyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one		C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N([C@H]2C3=C(C=CC(=C3)C4=CC5=CC=CC=C5S4)OC)CC6=CC=CC=C6	InChI=1S/C31H29NO2S/c1-20-9-8-13-24-29(20)31(33)32(19-21-10-4-3-5-11-21)30(24)25-17-23(15-16-26(25)34-2)28-18-22-12-6-7-14-27(22)35-28/h3-8,10-18,20,24,29-30H,9,19H2,1-2H3/t20-,24+,29+,30-/m1/s1	C31H29NO2S	479.635	OAFLRAUVICLSCY-MJQKZAJVSA-N				lincs	LSM-33104;	;formula	C31H29NO2S
chebi:41595		chebi:36516	chebi:41594		(+)-germacrene A		(1E,4E)-germacra-1(10),4,11(12)-triene	XMRKUJJDDKYUHV-DFSVIBJJSA-N	GERMACRENE A	(+)-(R)-germacrene A	InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m1/s1	CC(=C)[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\C1	(1E,5E,8R)-8-isopropenyl-1,5-dimethylcyclodeca-1,5-diene	C15H24	204.35106		chebi:36517		beilstein	2502352;	;pdbechem	CRE;	;kegg	C16141;	;formula	C15H24	204.35106;	;lipid_maps_instance	LMPR0103090001;	;cas	28028-64-0
chebi:126891				1,3-benzodioxol-5-yl-[(8R,9R,10S)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		UELXIDKHDZHDNE-MXKZQLQBSA-N	C27H30N2O5	462.539	C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O	InChI=1S/C27H30N2O5/c1-18(31)4-5-19-6-8-20(9-7-19)26-22-15-28(12-2-3-13-29(22)23(26)16-30)27(32)21-10-11-24-25(14-21)34-17-33-24/h6-11,14,18,22-23,26,30-31H,2-3,12-13,15-17H2,1H3/t18-,22+,23-,26-/m1/s1				lincs	LSM-38454;	;formula	C27H30N2O5
chebi:117111				4-[1-(4-fluorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one		CC1=C(C(=O)N(N1)C2=CC=CC=C2)C(C[N+](=O)[O-])C3=CC=C(C=C3)F	341.337	ZTFMVIJOPZLWHX-UHFFFAOYSA-N	C18H16FN3O3	InChI=1S/C18H16FN3O3/c1-12-17(18(23)22(20-12)15-5-3-2-4-6-15)16(11-21(24)25)13-7-9-14(19)10-8-13/h2-10,16,20H,11H2,1H3				lincs	LSM-28558;	;formula	C18H16FN3O3
chebi:104178				3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazinyl]propanenitrile		C16H21N3O4S	C1COC2=C(C=C(C=C2)S(=O)(=O)N3CCN(CC3)CCC#N)OC1	351.422	InChI=1S/C16H21N3O4S/c17-5-1-6-18-7-9-19(10-8-18)24(20,21)14-3-4-15-16(13-14)23-12-2-11-22-15/h3-4,13H,1-2,6-12H2	DWICNPFMJASQND-UHFFFAOYSA-N		chebi:35618		lincs	LSM-15542;	;formula	C16H21N3O4S
chebi:70194				isotaxiresinol		C19H22O6	COc1cc2C[C@@H](CO)[C@H](CO)[C@@H](c3ccc(O)c(O)c3)c2cc1O	4-[(1S,2R,3R)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]benzene-1,2-diol	InChI=1S/C19H22O6/c1-25-18-6-11-4-12(8-20)14(9-21)19(13(11)7-17(18)24)10-2-3-15(22)16(23)5-10/h2-3,5-7,12,14,19-24H,4,8-9H2,1H3/t12-,14-,19-/m0/s1	GQLVRVYXAHDDLB-PJFSTRORSA-N	346.37440		chebi:15734		pmid	21138310;	;formula	C19H22O6;	;reaxys	2631782
chebi:72548				Ins-1-P-Cer(d18:0/18:0)(1-)		IPC-1 (C18)	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	inositol-P-ceramide-A (18:0/18:0)	IPC-A 18:0/18:0	IPC-A (C18)	InChI=1S/C42H84NO11P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(45)43-34(35(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)33-53-55(51,52)54-42-40(49)38(47)37(46)39(48)41(42)50/h34-35,37-42,44,46-50H,3-33H2,1-2H3,(H,43,45)(H,51,52)/p-1/t34-,35+,37-,38-,39+,40+,41+,42-/m0/s1	JHXKGBXSGFIMDN-SUCBYGEVSA-M	(2S,3R)-3-hydroxy-2-(octadecanoylamino)octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	inositol-P-ceramide-A (C18)	809.08280	C42H83NO11P		chebi:75477	chebi:64941		formula	C42H83NO11P
chebi:100606				LSM-11980		InChI=1S/C23H29N5O5S/c1-25(2)23(31)20-16(12-29)18-10-27-17(9-8-15(22(27)30)14-6-4-5-7-14)21(20)28(18)34(32,33)19-11-26(3)13-24-19/h6,8-9,11,13,16,18,20-21,29H,4-5,7,10,12H2,1-3H3/t16-,18-,20+,21+/m1/s1	CN1C=C(N=C1)S(=O)(=O)N2[C@@H]3CN4C(=CC=C(C4=O)C5=CCCC5)[C@H]2[C@H]([C@@H]3CO)C(=O)N(C)C	C23H29N5O5S	487.574	WKQWAKOEERQJQB-LMQGHGSNSA-N		chebi:46770		lincs	LSM-11980;	;formula	C23H29N5O5S
chebi:34730				doxycycline hyclate		(1S,4aS,11R,11aR,12S,12aR)-3-carbamoyl-2,4a,5,7,12-pentahydroxy-N,N,11-trimethyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-1-aminium chloride--ethanol--water (2/1/1)	doxycycline hydrochloride hemiethanolate hemihydrate	C46H58Cl2N4O18	InChI=1S/2C22H24N2O8.C2H6O.2ClH.H2O/c2*1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-2-3;;;/h2*4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);3H,2H2,1H3;2*1H;1H2/t2*7-,10+,14+,15-,17-,22-;;;;/m00..../s1	O.[Cl-].[Cl-].CCO.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O	6-deoxy-5-hydroxytetracycline hydrochloride hemihydrate	HALQELOKLVRWRI-VDBOFHIQSA-N	1025.87500				cas	24390-14-5;	;drugbank	DB00254;	;kegg	D02129;	;reaxys	14669767;	;formula	C46H58Cl2N4O18
chebi:27939		chebi:23088	chebi:3582		chaulmoogric acid		Chaulmoograsaeure	(S)-2-Cyclopentene-1-tridecanoic acid	C18H32O2	Chaulmoogrylsaeure	acide chaulmoogrique	acido chaulmogrico	2-Cyclopentene-1-tridecanoic acid	hydnocarpylacetic acid	13-(Cyclopent-2-enyl)tridecanoic acid	13-cyclopent-2-en-1-yltridecanoic acid	280.44550	OC(=O)CCCCCCCCCCCCC1CCC=C1	InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)	XMVQWNRDPAAMJB-UHFFFAOYSA-N		chebi:15904	chebi:25413	chebi:23497		cas	29106-32-9;	;kegg	C08282;	;pmid	7242271	19404779	6789828;	;formula	C18H32O2;	;reaxys	1972981
chebi:45924		chebi:45921	chebi:9731		trimethoprim		Trimpex	Trimethoprim	5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine	2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine	C14H18N4O3	C=1(CC=2C(=NC(N)=NC2)N)C=C(C(OC)=C(C1)OC)OC	TRIMETHOPRIM	290.318	InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)	IEDVJHCEMCRBQM-UHFFFAOYSA-N	Proloprim	5-[(3,4,5-trimethoxyphenyl)methyl]-2,4-pyrimidinediamine		chebi:51683		wikipedia	Trimethoprim;	;lincs	LSM-5246;	;kegg	D00145	C01965;	;formula	290.318	C14H18N4O3;	;cas	738-70-5;	;pdbechem	TOP;	;reaxys	625127;	;beilstein	625127;	;hmdb	HMDB14583;	;gmelin	808843;	;drugbank	DB00440;	;pmid	11051625	7602118	10423629	18816075	26566149	25361939	16311012	8911701	26987772	15203044	14629008	25111783	26942256	26546758	10969053
chebi:18191		chebi:15240	chebi:7845	chebi:14726		thioredoxin disulfide		Oxidized thioredoxin	[*]N[C@@H](CSSC[C@H](N[*])C([*])=O)C([*])=O	Thioredoxin disulfide	C6H8N2O2S2R4	Thioredoxin sulfide		chebi:16249	chebi:15033		kegg	C00343;	;pmid	23121505;	;formula	C6H8N2O2S2R4
chebi:105567				N-[2-(2-ethyl-1-piperidinyl)ethyl]-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide		InChI=1S/C19H28N4O3S2/c1-3-15-6-4-5-10-23(15)11-9-20-19(24)13-21-28(25,26)16-7-8-17-18(12-16)27-14(2)22-17/h7-8,12,15,21H,3-6,9-11,13H2,1-2H3,(H,20,24)	C19H28N4O3S2	424.584	CCC1CCCCN1CCNC(=O)CNS(=O)(=O)C2=CC3=C(C=C2)N=C(S3)C	FURGNSVWVPRYDK-UHFFFAOYSA-N		chebi:22475		lincs	LSM-16930;	;formula	C19H28N4O3S2
chebi:37874				(2R)-octane-1,2-diol		InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3/t8-/m1/s1	146.22732	CCCCCC[C@@H](O)CO	(2R)-octane-1,2-diol	AEIJTFQOBWATKX-MRVPVSSYSA-N	C8H18O2		chebi:34056		beilstein	4652682;	;formula	C8H18O2
chebi:50866				3H-1,2-dithiole-3-thione		C3H2S3	1,2-dithiol-3-thione	S=c1ccss1	1,2-dithiole-3-thione	3H-1,2-dithiole-3-thione	InChI=1S/C3H2S3/c4-3-1-2-5-6-3/h1-2H	LZENMJMJWQSSNJ-UHFFFAOYSA-N	134.24598				cas	534-25-8;	;beilstein	106380;	;lincs	LSM-4759;	;formula	C3H2S3
chebi:120721				2-[[5-(2-furanyl)-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]thio]-N-(2-methoxyphenyl)acetamide		C20H18N4O4S	COC1=CC=CC=C1NC(=O)CSC2=NN=C(N2CC3=CC=CO3)C4=CC=CO4	410.448	InChI=1S/C20H18N4O4S/c1-26-16-8-3-2-7-15(16)21-18(25)13-29-20-23-22-19(17-9-5-11-28-17)24(20)12-14-6-4-10-27-14/h2-11H,12-13H2,1H3,(H,21,25)	FUCIAIPGZRXNGA-UHFFFAOYSA-N		chebi:13248		lincs	LSM-32163;	;formula	C20H18N4O4S
chebi:68123				Pahayokolide B		OIVBMJYHGKIQDX-MNIBVNNISA-N	1303.45830	C\\C=C1/NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)C(O)[C@@H](CC(O)CC(O)C(O)CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H](NC(=O)\\C(NC(=O)[C@H](CO)NC1=O)=C/C)[C@@H](C)O	InChI=1S/C63H90N12O18/c1-6-39-55(85)72-45(33-76)58(88)67-40(7-2)56(86)73-52(35(5)77)61(91)69-42(23-22-36-16-10-8-11-17-36)63(93)75-27-15-21-47(75)60(90)70-43(30-38(78)31-49(80)48(79)28-34(3)4)53(83)62(92)68-41(24-25-50(64)81)54(84)65-32-51(82)74-26-14-20-46(74)59(89)71-44(57(87)66-39)29-37-18-12-9-13-19-37/h6-13,16-19,34-35,38,41-49,52-53,76-80,83H,14-15,20-33H2,1-5H3,(H2,64,81)(H,65,84)(H,66,87)(H,67,88)(H,68,92)(H,69,91)(H,70,90)(H,71,89)(H,72,85)(H,73,86)/b39-6-,40-7+/t35-,38?,41-,42-,43-,44+,45+,46+,47+,48?,49?,52+,53?/m1/s1	C63H90N12O18		chebi:16670		chemspider	23076847;	;pmid	21650153;	;formula	C63H90N12O18
chebi:51939				coumarin 30		7-(Diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2-benzopyrone	JRUYYVYCSJCVMP-UHFFFAOYSA-N	InChI=1S/C21H21N3O2/c1-4-24(5-2)14-10-11-15-16(13-20(25)26-19(15)12-14)21-22-17-8-6-7-9-18(17)23(21)3/h6-13H,4-5H2,1-3H3	C21H21N3O2	347.41046	7-(diethylamino)-4-(1-methyl-1H-benzimidazol-2-yl)-2H-chromen-2-one	CCN(CC)c1ccc2c(cc(=O)oc2c1)-c1nc2ccccc2n1C				beilstein	1088488;	;cas	41044-12-6;	;formula	C21H21N3O2
chebi:119487				N-tetracosanoyl-14-methylhexadecasphingosine-1-phosphocholine		C(CCCCCC(CC)C)CC\\C=C\\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]	YQDKJMVUTQYUPY-SGZVBGDUSA-N	SM 41:1;3	N-tetracosanoyl-14-methylhexadecasphing-4-enine-1-phosphocholine	InChI=1S/C46H93N2O6P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-33-36-39-46(50)47-44(42-54-55(51,52)53-41-40-48(4,5)6)45(49)38-35-32-29-27-26-28-31-34-37-43(3)8-2/h35,38,43-45,49H,7-34,36-37,39-42H2,1-6H3,(H-,47,50,51,52)/b38-35+/t43?,44-,45+/m0/s1	801.216	C46H93N2O6P	(2S,3R,4E)-3-hydroxy-14-methyl-2-(tetracosanoylamino)hexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	SM (d17:1;3/24:0)		chebi:83893		pmid	23894595;	;formula	C46H93N2O6P
chebi:130642				1-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		InChI=1S/C37H50N4O5/c1-25-21-41(26(2)24-42)36(43)32-20-30(38-37(44)39-33-14-9-12-29-11-5-6-13-31(29)33)17-18-34(32)46-27(3)10-7-8-19-45-35(25)23-40(4)22-28-15-16-28/h5-6,9,11-14,17-18,20,25-28,35,42H,7-8,10,15-16,19,21-24H2,1-4H3,(H2,38,39,44)/t25-,26+,27+,35+/m1/s1	RPQNKPQYAVBHIP-PUNARZIMSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5CC5	C37H50N4O5	630.818		chebi:24995		lincs	LSM-42191;	;formula	C37H50N4O5
chebi:125050				2-(dimethylamino)-1-[(1S,5R)-7-[4-(2-fluorophenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone		C21H24FN3O	InChI=1S/C21H24FN3O/c1-24(2)13-20(26)25-11-18-21(19(12-25)23-18)15-9-7-14(8-10-15)16-5-3-4-6-17(16)22/h3-10,18-19,21,23H,11-13H2,1-2H3/t18-,19+,21?	KPENTCGBNVYYDU-PMSBKCLSSA-N	353.434	CN(C)CC(=O)N1C[C@@H]2C([C@H](C1)N2)C3=CC=C(C=C3)C4=CC=CC=C4F				lincs	LSM-36512;	;formula	C21H24FN3O
chebi:73534				(9Z,12Z)-octadecadien-1-ol		(Z,Z)-octadeca-9,12-dien-1-ol	(9Z,12Z)-octadeca-9,12-dien-1-ol	linoleyl alcohol	9-cis,12-cis-octadecadien-1-ol	CCCCC\\C=C/C\\C=C/CCCCCCCCO	InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10,19H,2-5,8,11-18H2,1H3/b7-6-,10-9-	C18H34O	cis,cis-octadeca-9,12-dien-1-ol	JXNPEDYJTDQORS-HZJYTTRNSA-N	(9Z,12Z)-octadecadien-1-ol	266.46200	cis,cis-9,12-octadecadien-1-ol		chebi:77396	chebi:78150		cas	506-43-4;	;wikipedia	Linoleyl_alcohol;	;pmid	10871046	1319445	16335269	21852744	9712698;	;formula	C18H34O;	;reaxys	1709343
chebi:29035		chebi:49749	chebi:25156	chebi:21435		manganese(2+)		manganese(2+) ion	manganese, ion (Mn2+)	Mn(2+)	InChI=1S/Mn/q+2	Mn	Mn2+	54.93805	Mn(II)	[Mn++]	manganese(II)	MANGANESE (II) ION	manganous ion	manganese(II) cation	WAEMQWOKJMHJLA-UHFFFAOYSA-N	manganese(2+)		chebi:25155		cas	16397-91-4;	;pdbechem	MN;	;gmelin	6858;	;formula	Mn
chebi:99591				2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-(2-pyridin-4-ylethyl)acetamide		C1C[C@H]([C@@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)CC3=CC=CC=N3	InChI=1S/C22H28N4O4/c27-15-20-19(26-22(29)13-17-3-1-2-9-24-17)5-4-18(30-20)14-21(28)25-12-8-16-6-10-23-11-7-16/h1-3,6-7,9-11,18-20,27H,4-5,8,12-15H2,(H,25,28)(H,26,29)/t18-,19-,20+/m1/s1	412.483	GUCCOCGWZUYAMY-AQNXPRMDSA-N	C22H28N4O4				lincs	LSM-10970;	;formula	C22H28N4O4
chebi:99935				(2R,3S,4S)-1-[cyclopentyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		284.354	C1CCC(C1)C(=O)N2[C@@H]([C@H]([C@@H]2C#N)C3=CC=CC=C3)CO	InChI=1S/C17H20N2O2/c18-10-14-16(12-6-2-1-3-7-12)15(11-20)19(14)17(21)13-8-4-5-9-13/h1-3,6-7,13-16,20H,4-5,8-9,11H2/t14-,15+,16-/m0/s1	C17H20N2O2	RUNWFOIXOHBRTB-XHSDSOJGSA-N				lincs	LSM-11314;	;formula	C17H20N2O2
chebi:89212				DG(18:2(9Z,12Z)/14:0/0:0)		Diacylglycerol	DG(18:2w6/14:0)	Diglyceride	C35H64O5	DAG(18:2n6/14:0)	AMBUOMWGQGABQI-JWVBYZEHSA-N	DAG(32:2)	564.881	Diacylglycerol(32:2)	DAG(18:2/14:0)	DG(32:2)	InChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h11,13,16-17,33,36H,3-10,12,14-15,18-32H2,1-2H3/b13-11-,17-16-/t33-/m0/s1	DG(18:2n6/14:0)	DG(18:2/14:0)	DAG(18:2w6/14:0)	1-Linoleoyl-2-myristoyl-sn-glycerol	Diacylglycerol(18:2n6/14:0)	Diacylglycerol(18:2/14:0)	Diacylglycerol(18:2w6/14:0)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O	(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate		chebi:18035		hmdb	HMDB07240;	;pmid	20671299;	;formula	C35H64O5
chebi:133032				gamma-Glu-His		gamma-glutamylhistidine	L-gamma-Glu-L-His	PXVCMZCJAUJLJP-YUMQZZPRSA-N	L-gamma-glutamyl-L-histidine	C11H16N4O5	InChI=1S/C11H16N4O5/c12-7(10(17)18)1-2-9(16)15-8(11(19)20)3-6-4-13-5-14-6/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t7-,8-/m0/s1	284.269	N[C@H](C(O)=O)CCC(=O)N[C@@H](CC=1N=CNC1)C(O)=O		chebi:24323		reaxys	932381;	;formula	C11H16N4O5;	;pmid	932730
chebi:115551				4-oxo-2-(trifluoromethyl)-1H-quinazoline-6-carboxylic acid ethyl ester		CCOC(=O)C1=CC2=C(C=C1)NC(=NC2=O)C(F)(F)F	286.207	OBBHPRQRZBYBHN-UHFFFAOYSA-N	C12H9F3N2O3	InChI=1S/C12H9F3N2O3/c1-2-20-10(19)6-3-4-8-7(5-6)9(18)17-11(16-8)12(13,14)15/h3-5H,2H2,1H3,(H,16,17,18)				lincs	LSM-27008;	;formula	C12H9F3N2O3
chebi:115675				N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide		CN1C2=C(C=CC=C2SC1=NC(=O)C3=CC=CC=C3[N+](=O)[O-])F	331.323	ZGYYAMRPNAHPIZ-UHFFFAOYSA-N	InChI=1S/C15H10FN3O3S/c1-18-13-10(16)6-4-8-12(13)23-15(18)17-14(20)9-5-2-3-7-11(9)19(21)22/h2-8H,1H3	C15H10FN3O3S				lincs	LSM-27132;	;formula	C15H10FN3O3S
chebi:80660				5-L-Glutamyl-D-glutamyl-peptide		N[C@@H](CCC(=O)N[C@H](CCC(=O)N[*])C(O)=O)C(O)=O	gamma-L-Glutamyl-D-glutamyl-peptide	274.25050	C10H16N3O6				kegg	C16690;	;formula	C10H16N3O6
chebi:69611				lysikokianoside 1		3beta-O-{beta-D-xylopyranosyl-(1->2)-O-beta-D-glucopyranosyl-(1->4)-{O-beta-D-glucopyranosyl-(1->2)}-alpha-L-arabinopyranosyl}-16alpha-hydroxy-13beta,28-epoxy oleanane	GQENXAKENMICMF-UXYUNAJASA-N	CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1	1047.22660	InChI=1S/C52H86O21/c1-46(2)14-15-51-22-67-52(29(51)16-46)13-9-28-48(5)11-10-31(47(3,4)27(48)8-12-49(28,6)50(52,7)17-30(51)56)71-44-40(73-43-39(64)36(61)33(58)24(18-53)68-43)35(60)26(21-66-44)70-45-41(37(62)34(59)25(19-54)69-45)72-42-38(63)32(57)23(55)20-65-42/h23-45,53-64H,8-22H2,1-7H3/t23-,24-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,48+,49-,50+,51-,52+/m1/s1	(3beta,16alpha)-16-hydroxy-13,28-epoxyoleanan-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside	C52H86O21		chebi:35681	chebi:37407		pmid	18335347	21928797;	;formula	C52H86O21;	;reaxys	5714226
chebi:108494				8-chloro-7-propan-2-yloxy-2,3-dihydro-1H-cyclopenta[c][1]benzopyran-4-one		CC(C)OC1=C(C=C2C3=C(CCC3)C(=O)OC2=C1)Cl	AXKFCVCCISFWBQ-UHFFFAOYSA-N	C15H15ClO3	InChI=1S/C15H15ClO3/c1-8(2)18-14-7-13-11(6-12(14)16)9-4-3-5-10(9)15(17)19-13/h6-8H,3-5H2,1-2H3	278.731				lincs	LSM-19870;	;formula	C15H15ClO3
chebi:116519				1,3-dimethyl-5-[[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]methylidene]-1,3-diazinane-2,4,6-trione		C17H23N3O4	UULMCFPTNUQDHR-UHFFFAOYSA-N	InChI=1S/C17H23N3O4/c1-16(2)10-6-7-17(16,3)12(21)11(10)18-8-9-13(22)19(4)15(24)20(5)14(9)23/h8,10-11,18H,6-7H2,1-5H3	333.383	CC1(C2CCC1(C(=O)C2NC=C3C(=O)N(C(=O)N(C3=O)C)C)C)C				lincs	LSM-27973;	;formula	C17H23N3O4
chebi:33278				didesmethyl tocotrienol		368.55214	[H][C@@]1(CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)CCc2cc(O)ccc2O1	InChI=1S/C25H36O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-24-16-14-22-18-23(26)15-17-25(22)27-24/h8,10,12,15,17-18,24,26H,5-7,9,11,13-14,16H2,1-4H3/b20-10+,21-12+/t24-/m1/s1	(2R)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol	C25H36O2	WSTGHGHPTQPFAP-JMFFIKRNSA-N	3,4-dihydro-2-(4,8,12-trimethyltrideca-3'(E),7'(E),11'-trienyl)-2H-1-benzopyran-6-ol				beilstein	8727601;	;formula	C25H36O2
chebi:103730				1-[[(2S,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO	LGBCOYKUVBENAF-PHVLTXCSSA-N	C30H38N4O4	518.648	InChI=1S/C30H38N4O4/c1-20-17-34(21(2)19-35)29(36)16-23-15-24(32(3)4)13-14-27(23)38-28(20)18-33(5)30(37)31-26-12-8-10-22-9-6-7-11-25(22)26/h6-15,20-21,28,35H,16-19H2,1-5H3,(H,31,37)/t20-,21+,28-/m1/s1				lincs	LSM-15074;	;formula	C30H38N4O4
chebi:115724				1-(1-adamantyl)-2-[(1-oxido-2-pyridin-1-iumyl)thio]ethanone		InChI=1S/C17H21NO2S/c19-15(11-21-16-3-1-2-4-18(16)20)17-8-12-5-13(9-17)7-14(6-12)10-17/h1-4,12-14H,5-11H2	C1C2CC3(CC1CC(C3)C2)C(=O)CSC4=CC=CC=[N+]4[O-]	C17H21NO2S	303.421	MWTSSRQBQIHWBR-UHFFFAOYSA-N		chebi:35683		lincs	LSM-27181;	;formula	C17H21NO2S
chebi:52868				lucifer yellow anion		BWLXPDSCKRCNGX-UHFFFAOYSA-L	6-amino-2-(hydrazinocarbonyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate	C13H8N4O9S2	lucifer yellow(2-)	428.35400	InChI=1S/C13H10N4O9S2/c14-10-5-1-4(27(21,22)23)2-6-9(5)7(3-8(10)28(24,25)26)12(19)17(11(6)18)13(20)16-15/h1-3H,14-15H2,(H,16,20)(H,21,22,23)(H,24,25,26)/p-2	NNC(=O)N1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O		chebi:33554		formula	C13H8N4O9S2
chebi:81824		chebi:83567		diflufenican		WYEHFWKAOXOVJD-UHFFFAOYSA-N	C19H11F5N2O2	N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide	InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)	Fc1ccc(NC(=O)c2cccnc2Oc2cccc(c2)C(F)(F)F)c(F)c1	2',4'-Difluoro-2-(alpha,alpha,alpha-trifluoro-m-tolyloxy)nicotinanilide	394.29490		chebi:25529	chebi:35618		pesticides	diflufenican;	;kegg	C18549;	;formula	C19H11F5N2O2;	;cas	83164-33-4;	;pmid	22961490	23887887	25096492;	;reaxys	4212494
chebi:85709				diacylglycerol 40:6		C43H72O5	[*]OCC(CO[*])O[*]	diacylglycerol (40:6)	DG(40:6)	669.0288		chebi:18035		formula	C43H72O5
chebi:3441				carvedilol		OGHNVEJMJSYVRP-UHFFFAOYSA-N	406.47432	1-(9H-carbazol-4-yloxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-ol	C24H26N2O4	COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12	InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3	SKF 105517	carvedilol	(+-)-1-(Carbazol-4-yloxy)-3-((2-(o-methoxyphenoxy)ethyl)amino)-2-propanol	Carvedilol	carvedilolum		chebi:35681		wikipedia	Carvedilol;	;beilstein	1514452;	;lincs	LSM-1310;	;kegg	D00255	C06875;	;hmdb	HMDB15267;	;formula	C24H26N2O4;	;drugbank	DB01136;	;cas	72956-09-3;	;patent	US4503067	DE2815926;	;pmid	11389884	17383596	15184840	18992766;	;reaxys	1514452
chebi:98206				1-(2-fluorophenyl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C27H37FN4O4/c1-6-13-32-15-18(2)25(35-5)16-31(4)26(33)21-14-20(11-12-24(21)36-17-19(32)3)29-27(34)30-23-10-8-7-9-22(23)28/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H2,29,30,34)/t18-,19-,25-/m0/s1	HTKHLCDDEOIAQO-MHPIHPPYSA-N	CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)OC[C@@H]1C)C)OC)C	500.607	C27H37FN4O4		chebi:24995		lincs	LSM-9585;	;formula	C27H37FN4O4
chebi:35857				benzothiophene		benzothiophene	C8H6S				formula	C8H6S
chebi:98331				N-[(1R,3R,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide		AJGJMULVCJFZBU-UQCMEGJUSA-N	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)N5CCC6=CC=CC=C6C5	506.591	C29H34N2O6	InChI=1S/C29H34N2O6/c32-17-26-28-24(14-22(36-26)15-27(33)31-10-7-18-3-1-2-4-20(18)16-31)23-13-21(5-6-25(23)37-28)30-29(34)19-8-11-35-12-9-19/h1-6,13,19,22,24,26,28,32H,7-12,14-17H2,(H,30,34)/t22-,24+,26-,28-/m1/s1				lincs	LSM-9710;	;formula	C29H34N2O6
chebi:76965				20-oxoarachidonic acid		(5Z,8Z,11Z,14Z)-20-ketoicosatetraenoic acid	C20H30O3	InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,19H,2,5,8,11,13-18H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-	20-oxo-(5Z,8Z,11Z,14Z)-icosatetraenoic acid	(5Z,8Z,11Z,14Z)-20-ketoeicosatetraenoic acid	IDPOCGHKMNIWBB-DTLRTWKJSA-N	20-keto-(5Z,8Z,11Z,14Z)-eicosatetraenoic acid	20-oxo-(5Z,8Z,11Z,14Z)-eicosatetraenoic acid	20-keto-(5Z,8Z,11Z,14Z)-icosatetraenoic acid	318.45040	(5Z,8Z,11Z,14Z)-20-oxoicosa-5,8,11,14-tetraenoic acid	OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC=O	20-ketoarachidonic acid	(5Z,8Z,11Z,14Z)-20-oxoeicosatetraenoic acid	(5Z,8Z,11Z,14Z)-20-oxoicosatetraenoic acid		chebi:15904	chebi:76328	chebi:26208		formula	C20H30O3
chebi:35894				tetraatomic phosphorus		P4				formula	P4
chebi:1580				3-Methoxybenzyl alcohol		3-Anise alcohol	C8H10O2	3-Methoxybenzyl alcohol	138.164	InChI=1S/C8H10O2/c1-10-8-4-2-3-7(5-8)6-9/h2-5,9H,6H2,1H3	COc1cccc(CO)c1	IIGNZLVHOZEOPV-UHFFFAOYSA-N	3-Anisyl alcohol		chebi:51683		cas	6971-51-3;	;kegg	C03352;	;formula	C8H10O2
chebi:27833		chebi:6870	chebi:25292		Methylcorrinoid		methylcorrinoid	Corrinoid protein Co2+-CH3	358.199	C19HN4R21	C[Co+]N1\\C2=C([*])/C3=N/C(=C([*])\\C4=N\\C(=C([*])/C5=NC([*])(C([*])([*])C5([*])[*])C1([*])C([*])([*])C2([*])[*])C([*])([*])C4([*])[*])C([*])([*])C3([*])[*]	Methylcorrinoid	Methylcorrinoid protein		chebi:33913		kegg	C06020;	;formula	C19HN4R21
chebi:84573		chebi:86179		1-hexadecanoyl-2-[(7Z,10Z,13Z,16Z)-docosatetraenoyl]-sn-glycero-3-phosphocholine		GPCho(16:0/22:4)	IRWRFKUTKSUFST-MDYGELLQSA-N	(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(hexadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	Phosphatidylcholine(16:0/22:4)	Phosphatidylcholine(16:0/22:4w6)	PC(16:0/22:4n6)	C46H84NO8P	PC(16:0/22:4)	1-hexadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphocholine	GPCho(16:0/22:4n6)	(2R)-2-{[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy}-3-(hexadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(16:0/22:4(7Z,10Z,13Z,16Z))	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	GPCho(16:0/22:4w6)	1-Palmitoyl-2-adrenoyl-sn-glycero-3-phosphocholine	InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,27,29,44H,6-13,15,17-19,22,25-26,28,30-43H2,1-5H3/b16-14-,21-20-,24-23-,29-27-/t44-/m1/s1	810.13480	PC(16:0/22:4w6)	Phosphatidylcholine(16:0/22:4n6)		chebi:64526		hmdb	HMDB07988;	;formula	C46H84NO8P;	;lipid_maps_instance	LMGP01010642
chebi:133013				brivaracetam		MSYKRHVOOPPJKU-BDAKNGLRSA-N	N1([C@H](C(N)=O)CC)C(C[C@H](C1)CCC)=O	212.289	Briviact	C11H20N2O2	InChI=1S/C11H20N2O2/c1-3-5-8-6-10(14)13(7-8)9(4-2)11(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)/t8-,9+/m1/s1	brivaracetam	(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanamide	UCB34714	UCB 34714	2-(2-Oxo-4-propylpyrrolidin-1-yl)butanamide		chebi:74222		wikipedia	Brivaracetam;	;kegg	D08879;	;formula	C11H20N2O2;	;cas	357336-20-0;	;pmid	26719676	27252986	27192732	26666500	27335114	26664121	26891946	26920914	27403785	27503181	27217762	27002062	26944275	27389600	27274002	26760311	26740317	26515103	27265725	27146213	27346728	26899665	27450143	27221208	27236448;	;reaxys	9629290
chebi:69013				alphitonin		VCLACNNZBMRRES-UHFFFAOYSA-N	304.25160	Oc1cc2OC(O)(Cc3ccc(O)c(O)c3)C(=O)c2c(O)c1	C15H12O7	InChI=1S/C15H12O7/c16-8-4-11(19)13-12(5-8)22-15(21,14(13)20)6-7-1-2-9(17)10(18)3-7/h1-5,16-19,21H,6H2	2-[(3,4-dihydroxyphenyl)methyl]-2,4,6-trihydroxy-1-benzofuran-3(2H)-one				lipid_maps_instance	LMPK12130073;	;pmid	21992235;	;formula	C15H12O7;	;reaxys	312492
chebi:8339				Porritoxin		COc1c(C)c(OCC=C(C)C)cc2c1COCCNC2=O	305.369	AZQSCCFUFHJMQW-UHFFFAOYSA-N	Porritoxin	C17H23NO4	InChI=1S/C17H23NO4/c1-11(2)5-7-22-15-9-13-14(16(20-4)12(15)3)10-21-8-6-18-17(13)19/h5,9H,6-8,10H2,1-4H3,(H,18,19)		chebi:51683		cas	143114-82-3;	;kegg	C10613;	;knapsack	C00002359;	;formula	C17H23NO4
chebi:120503				N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide		COC1=CC=CC(=C1)NC(=O)C2=CSC3=C2CCCC3	287.378	InChI=1S/C16H17NO2S/c1-19-12-6-4-5-11(9-12)17-16(18)14-10-20-15-8-3-2-7-13(14)15/h4-6,9-10H,2-3,7-8H2,1H3,(H,17,18)	HBMDVBUCKJGLSI-UHFFFAOYSA-N	C16H17NO2S				lincs	LSM-31946;	;formula	C16H17NO2S
chebi:84046				pyoverdine		pyoverdines		chebi:25676		wikipedia	Pyoverdine;	;formula	
chebi:67682				Lasiokaurinol		BSANMXUGYAXKKD-XCVBNCFESA-N	InChI=1S/C22H32O7/c1-10-12-5-6-13-20-9-28-22(27,21(13,16(10)24)17(12)25)18(26)15(20)19(3,4)8-7-14(20)29-11(2)23/h12-18,24-27H,1,5-9H2,2-4H3/t12-,13+,14+,15-,16-,17-,18+,20-,21+,22-/m1/s1	[H][C@@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@@]3([C@H](O)C1=C)[C@@H]2O	C22H32O7	408.48530				pmid	21534539;	;formula	C22H32O7
chebi:115601				LSM-27058		InChI=1S/C16H9FO3/c17-12-8-4-3-7-11(12)13-14(18)9-5-1-2-6-10(9)15(19)16(13)20/h1-8,13H	HVXBBVFPABFKBP-UHFFFAOYSA-N	C16H9FO3	268.240	C1=CC=C(C(=C1)C2C(=O)C3=CC=CC=C3C(=O)C2=O)F				lincs	LSM-27058;	;formula	C16H9FO3
chebi:72938				cardiolipin 84:18(2-)		CL 84:18	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C93H144O17P2	1596.0758		chebi:62237		pmid	18454555	18373617	18703489;	;formula	C93H144O17P2
chebi:120807				4-[[[4-(2-furanyl)-2-(3-pyridinylimino)-3-thiazolyl]amino]methylidene]-3-hydroxy-1-cyclohexa-2,5-dienone		378.406	WYGJXNGOAJIPOD-UHFFFAOYSA-N	C1=CC(=CN=C1)N=C2N(C(=CS2)C3=CC=CO3)NC=C4C=CC(=O)C=C4O	C19H14N4O3S	InChI=1S/C19H14N4O3S/c24-15-6-5-13(17(25)9-15)10-21-23-16(18-4-2-8-26-18)12-27-19(23)22-14-3-1-7-20-11-14/h1-12,21,25H				lincs	LSM-32250;	;formula	C19H14N4O3S
chebi:69015				Malabaricone C		1-(2,6-Dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonan-1-one	Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O	HCOZRFYGIFMIEX-UHFFFAOYSA-N	InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2	358.42810	C21H26O5		chebi:22951		cas	63335-25-1;	;pmid	21910441;	;formula	C21H26O5
chebi:96606				2-cyclopropyl-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3C)O[C@H]1CN(C)C(=O)CC4CC4)[C@H](C)CO	DUJQZBWFZFXOJW-IECBHUPTSA-N	C27H35N3O4	465.586	InChI=1S/C27H35N3O4/c1-17-7-5-6-8-22(17)21-12-23-26(28-13-21)34-24(15-29(4)25(32)11-20-9-10-20)18(2)14-30(27(23)33)19(3)16-31/h5-8,12-13,18-20,24,31H,9-11,14-16H2,1-4H3/t18-,19-,24+/m1/s1				lincs	LSM-7985;	;formula	C27H35N3O4
chebi:24521				heptenedioate		heptenedioates		chebi:28965		
chebi:15715		chebi:26785	chebi:9285	chebi:15120		streptomycin 3''-phosphate		[H]C(=O)[C@@]1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1NC	661.55424	InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1	C21H40N7O15P	BFUAJTIVTIKBSB-GOUKQLAUSA-N	Streptomycin 3''-phosphate	streptomycin 3''-(dihydrogen phosphate)	[2-deoxy-2-(methylamino)-3-O-phosphono-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine}				kegg	C03731;	;formula	C21H40N7O15P
chebi:83435				3,6-anhydro-L-galactonate		C6H9O6	InChI=1S/C6H10O6/c7-2-1-12-5(3(2)8)4(9)6(10)11/h2-5,7-9H,1H2,(H,10,11)/p-1/t2-,3+,4-,5+/m0/s1	ZDDQAAZBPZGPRB-SKNVOMKLSA-M	3,6-anhydro-L-galactonate	O[C@@H]([C@@H]1OC[C@H](O)[C@H]1O)C([O-])=O	177.13260		chebi:33721		pmid	25156229;	;formula	C6H9O6;	;metacyc	CPD-17129
chebi:84681				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:0)		1265.64910	(2S,3R,4E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	InChI=1S/C65H120N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(75)67-46(47(72)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-83-62-57(79)56(78)59(51(43-70)85-62)86-63-58(80)61(55(77)50(42-69)84-63)88-65(64(81)82)40-48(73)53(66-45(3)71)60(87-65)54(76)49(74)41-68/h36,38,46-51,53-63,68-70,72-74,76-80H,4-35,37,39-44H2,1-3H3,(H,66,71)(H,67,75)(H,81,82)/b38-36+/t46-,47+,48-,49+,50+,51+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63-,65-/m0/s1	JUZJEIYRVNAPCT-AKLUEIBQSA-N	GM3-d18:1/24:0	C65H120N2O21	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC		chebi:36541		formula	C65H120N2O21;	;lipid_maps_instance	LMSP0601AJ05
chebi:83304				(2S,5S)-4-dodecyl-2,5-dimethylmorpholine		(2S,5S)-4-dodecyl-2,5-dimethylmorpholine	InChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-18(3)20-16-17(19)2/h17-18H,4-16H2,1-3H3/t17-,18-/m0/s1	(S,S)-4-dodecyl-2,5-dimethylmorpholine	CCCCCCCCCCCCN1C[C@H](C)OC[C@@H]1C	C18H37NO	283.49250	ZFZYQMQYEVIHMY-ROUUACIJSA-N		chebi:83299		formula	C18H37NO
chebi:24909				hydrocarbyladenosine		hydrocarbyladenosines		chebi:22260		formula	
chebi:118632				N-[(2R,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		416.511	InChI=1S/C23H32N2O5/c26-15-21-20(24-23(28)17-8-11-29-12-9-17)6-5-19(30-21)13-22(27)25-10-7-16-3-1-2-4-18(16)14-25/h1-4,17,19-21,26H,5-15H2,(H,24,28)/t19-,20+,21-/m0/s1	JLSMJUFCCBIUFG-HBMCJLEFSA-N	C23H32N2O5	C1C[C@H]([C@@H](O[C@@H]1CC(=O)N2CCC3=CC=CC=C3C2)CO)NC(=O)C4CCOCC4				lincs	LSM-30081;	;formula	C23H32N2O5
chebi:32504				phenylalaninate		164.18120	phenylalaninate	COLNVLDHVKWLRT-UHFFFAOYSA-M	2-amino-3-phenylpropanoate	phenylalanine anion	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1	C9H10NO2	NC(Cc1ccccc1)C([O-])=O		chebi:33558	chebi:63473		gmelin	329083;	;formula	C9H10NO2
chebi:84323				cholesteryl palmitoleate		CE(16:1/0:0)	(Z)-cholesterol 9-hexadecenoate	CE(16:1(9Z))	623.04650	16:1(9Z) cholesterol ester	(Z)-cholesterol 9-hexadecenoic acid	CE(16:1n7/0:0)	CCCCCC\\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C	(3beta)-cholest-5-en-3-yl (9Z)-hexadec-9-enoate	HODJWNWCVNUPAQ-XDOSKZMUSA-N	cholesterol cis-9-hexadecenoate	C43H74O2	CE(16:1w7/0:0)	InChI=1S/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,24,33-34,36-40H,7-11,14-23,25-32H2,1-6H3/b13-12-/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1	1-palmitoleoyl-cholesterol		chebi:17002		hmdb	HMDB00658;	;formula	C43H74O2;	;lipid_maps_instance	LMST01020006;	;cas	16711-66-3;	;reaxys	5669610;	;pmid	3087021	6491530	22687182	6548506
chebi:110604				N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C24H33N3O5S	475.603	InChI=1S/C24H33N3O5S/c1-17-14-26(3)18(2)16-32-22-13-19(25-33(29,30)20-9-7-6-8-10-20)11-12-21(22)24(28)27(4)15-23(17)31-5/h6-13,17-18,23,25H,14-16H2,1-5H3/t17-,18+,23+/m0/s1	KVPJAUDUDGITLT-YZZKKUAISA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-22049;	;formula	C24H33N3O5S
chebi:66502				zerumboneoxide		234.33400	InChI=1S/C15H22O2/c1-11-6-5-8-15(4)13(17-15)10-14(2,3)9-7-12(11)16/h6-7,9,13H,5,8,10H2,1-4H3/b9-7+,11-6+/t13-,15+/m0/s1	[H][C@]12CC(C)(C)\\C=C\\C(=O)\\C(C)=C\\CC[C@@]1(C)O2	C15H22O2	zerumbone epoxide	(1R,4E,7E,11S)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one	UXYYOHOTPOQJPD-QNKGIFIZSA-N	(2R,3R)-epoxy-6E,9E-humulatrien-8-one		chebi:32955	chebi:3992	chebi:51689		pmid	15997145;	;formula	C15H22O2;	;reaxys	1620548
chebi:91710				2-[(2-ethoxyphenoxy)-phenylmethyl]morpholine		C19H23NO3	313.392	InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3	CCOC1=CC=CC=C1OC(C2CNCCO2)C3=CC=CC=C3	CBQGYUDMJHNJBX-UHFFFAOYSA-N		chebi:35618		lincs	LSM-1561;	;formula	C19H23NO3
chebi:123060				2-[(1S,3R,4aR,9aS)-6-[[(4-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		UMXSQZGGXDMCPL-YZBYQZESSA-N	CCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)F	C24H28FN3O5	InChI=1S/C24H28FN3O5/c1-2-9-26-22(30)12-17-11-19-18-10-16(7-8-20(18)33-23(19)21(13-29)32-17)28-24(31)27-15-5-3-14(25)4-6-15/h3-8,10,17,19,21,23,29H,2,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t17-,19-,21+,23+/m1/s1	457.496				lincs	LSM-34503;	;formula	C24H28FN3O5
chebi:61875				N(6)-L-homocysteinyl-N(2)-acetyl-L-lysine		C12H23N3O4S	CC(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CCS)C(O)=O	InChI=1S/C12H23N3O4S/c1-8(16)15-10(12(18)19)4-2-3-6-14-11(17)9(13)5-7-20/h9-10,20H,2-7,13H2,1H3,(H,14,17)(H,15,16)(H,18,19)/t9-,10-/m0/s1	305.39400	HLFVWKWTRPXEQK-UWVGGRQHSA-N	Nepsilon-Hcy-Nalpha-Ac-Lys	N(6)-L-homocysteinyl-N(2)-acetyl-L-lysine		chebi:46761		pmid	15131313;	;formula	C12H23N3O4S
chebi:37291				(3S)-3-isopropenyl-6-oxoheptanoic acid		(3S)-3-Isopropenyl-6-oxoheptanoic acid	C10H16O3	(3S)-4-methyl-3-(3-oxobutyl)pent-4-enoic acid	NJOIWWRMLFSDTM-VIFPVBQESA-N	InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/t9-/m0/s1	184.23220	(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoic acid	CC(=C)[C@@H](CCC(C)=O)CC(O)=O		chebi:64264		beilstein	7805390;	;kegg	C11419;	;formula	C10H16O3
chebi:127415				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		UHIMEEWAODCTDO-LJSYMCSVSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54	C39H47N5O6	InChI=1S/C39H47N5O6/c1-26-23-44(27(2)25-45)38(47)33-22-31(41-37(46)30-17-19-40-20-18-30)15-16-35(33)50-28(3)10-7-8-21-49-36(26)24-43(4)39(48)42-34-14-9-12-29-11-5-6-13-32(29)34/h5-6,9,11-20,22,26-28,36,45H,7-8,10,21,23-25H2,1-4H3,(H,41,46)(H,42,48)/t26-,27-,28+,36+/m0/s1	681.822		chebi:24995		lincs	LSM-38973;	;formula	C39H47N5O6
chebi:71197				tofacitinib citrate		3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile 2-hydroxypropane-1,2,3-tricarboxylate	Tasocitinib citrate	C22H28N6O8	Xeljanz	InChI=1S/C16H20N6O.C6H8O7/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,13+;/m1./s1	SYIKUFDOYJFGBQ-YLAFAASESA-N	CP-690,550-10	504.49310	OC(=O)CC(O)(CC(O)=O)C(O)=O.C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N				kegg	D09783;	;formula	C22H28N6O8;	;cas	540737-29-9;	;patent	US2003130292	WO2005063251	WO2005105146;	;reaxys	11610699;	;pmid	21105711
chebi:86950				syringylglycerol beta-guaiacyl ether		DNBBCCRTOKYTRC-UHFFFAOYSA-N	350.36310	InChI=1S/C18H22O7/c1-22-12-6-4-5-7-13(12)25-16(10-19)17(20)11-8-14(23-2)18(21)15(9-11)24-3/h4-9,16-17,19-21H,10H2,1-3H3	C18H22O7	COc1ccccc1OC(CO)C(O)c1cc(OC)c(O)c(OC)c1		chebi:51681		formula	C18H22O7
chebi:109590				2-(butylamino)-N-[4-[5-[[2-(butylamino)-1-oxoethyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide		C25H33N5O3	InChI=1S/C25H33N5O3/c1-3-5-13-26-16-23(31)28-19-9-7-18(8-10-19)25-30-21-15-20(11-12-22(21)33-25)29-24(32)17-27-14-6-4-2/h7-12,15,26-27H,3-6,13-14,16-17H2,1-2H3,(H,28,31)(H,29,32)	IKSJWIBLHRKRQE-UHFFFAOYSA-N	451.562	CCCCNCC(=O)NC1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)NC(=O)CNCCCC		chebi:22475		lincs	LSM-21018;	;formula	C25H33N5O3
chebi:93842				N-phenylcarbamic acid [2-[anilino(oxo)methoxy]-3-(1-piperidinyl)propyl] ester		397.468	YUGZHQHSNYIFLG-UHFFFAOYSA-N	C22H27N3O4	C1CCN(CC1)CC(COC(=O)NC2=CC=CC=C2)OC(=O)NC3=CC=CC=C3	InChI=1S/C22H27N3O4/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27)		chebi:23003		lincs	LSM-4393;	;formula	C22H27N3O4
chebi:91601				(2S,3R)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine		InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24?,25?/m0/s1	480.640	AUVVAXYIELKVAI-VXNUJMKFSA-N	C29H40N2O4	CC[C@H]1CN2CCC3=CC(=C(C=C3C2C[C@@H]1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC				lincs	LSM-1410;	;formula	C29H40N2O4
chebi:62777				maltotriulose		OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)(CO)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C18H32O16/c19-1-5-8(23)9(24)11(26)16(30-5)32-13-6(2-20)31-17(12(27)10(13)25)33-14-7(3-21)34-18(29,4-22)15(14)28/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16-,17-,18?/m1/s1	alpha-D-Glc-(1->4)-alpha-D-Glc-(1->4)-D-Fru	alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Fruf	alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-D-fructose	(Fru)1 (Glc)2	alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-fructofuranose	504.43710	C18H32O16	FGPATWVHNYVVEE-SKPZHCOCSA-N				kegg	G03556;	;pmid	5690932;	;formula	C18H32O16
chebi:97017				(8S,9R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C23H41N5O3	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3CCCCC3)N=N2)[C@H](C)CO	InChI=1S/C23H41N5O3/c1-18-12-28(19(2)16-29)23(30)10-7-11-27-14-21(24-25-27)17-31-22(18)15-26(3)13-20-8-5-4-6-9-20/h14,18-20,22,29H,4-13,15-17H2,1-3H3/t18-,19+,22-/m0/s1	ZIMKOTFORJXDIC-JQVVWYNYSA-N	435.604		chebi:24995		lincs	LSM-8396;	;formula	C23H41N5O3
chebi:126798				(8S,9S,10R)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		DPVYQVLSTSPGBR-PKTNWEFCSA-N	InChI=1S/C29H29FN4O2/c30-24-6-3-7-25(17-24)32-29(36)33-15-1-2-16-34-26(19-33)28(27(34)20-35)23-12-10-21(11-13-23)8-9-22-5-4-14-31-18-22/h3-7,10-14,17-18,26-28,35H,1-2,15-16,19-20H2,(H,32,36)/t26-,27+,28+/m1/s1	C1CCN2[C@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5	484.566	C29H29FN4O2				lincs	LSM-38361;	;formula	C29H29FN4O2
chebi:104245				1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		498.619	InChI=1S/C26H38N6O4/c1-17(2)29-26(34)30-21-7-8-23-22(9-21)25(33)31(5)14-24(35-6)18(3)12-32(19(4)15-36-23)13-20-10-27-16-28-11-20/h7-11,16-19,24H,12-15H2,1-6H3,(H2,29,30,34)/t18-,19-,24+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3	C26H38N6O4	DRUGZYWRQAVALM-IECBHUPTSA-N		chebi:24995		lincs	LSM-15610;	;formula	C26H38N6O4
chebi:65399				alvaradoin N		(5R)-1-O-acetyl-5-[(9S)-4,5,9-trihydroxy-2-methyl-10-oxo-9,10-dihydroanthracen-9-yl]-alpha-L-lyxopyranose	InChI=1S/C22H24O10/c1-8-6-11-15(13(25)7-8)16(26)14-10(4-3-5-12(14)24)22(11,30)20-18(28)17(27)19(29)21(32-20)31-9(2)23/h4,6-7,17-21,24-25,27-30H,3,5H2,1-2H3/t17-,18-,19-,20-,21-,22+/m1/s1	[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@]1(O)C2=CCCC(O)=C2C(=O)c2c(O)cc(C)cc12	SORBFYNXEINFLY-ILHTXMRTSA-N	(10S)-C-(1-O-acetyl)-beta-L-lyxopyranosyl-1,8,10-trihydroxy-3-methylanthracen-9(10H)-one	C22H24O10	448.42000		chebi:47622		pmid	17552563;	;formula	C22H24O10;	;reaxys	11184546
chebi:104781				N-[[(3R,9S,10S)-16-[[4-(dimethylamino)-1-oxobutyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		C35H52N4O6	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	SDZYTDXKXKHZJE-MYECLKKLSA-N	InChI=1S/C35H52N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-33(41)16-12-19-37(4)5)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)34(42)28-14-8-7-9-15-28/h7-9,14-15,17-18,21,25-27,32,40H,10-13,16,19-20,22-24H2,1-6H3,(H,36,41)/t25-,26+,27+,32+/m0/s1	624.812		chebi:24995		lincs	LSM-16144;	;formula	C35H52N4O6
chebi:93925				LSM-4504		COC1=C(C=CC(=C1)CC2COC(C2COC(=O)C=CC3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)O	506.545	InChI=1S/C29H30O8/c1-34-26-14-19(5-10-24(26)31)13-21-16-37-29(20-7-11-25(32)27(15-20)35-2)23(21)17-36-28(33)12-6-18-3-8-22(30)9-4-18/h3-12,14-15,21,23,29-32H,13,16-17H2,1-2H3	C29H30O8	ZNVUQZAVBXKEGF-UHFFFAOYSA-N				lincs	LSM-4504;	;formula	C29H30O8
chebi:120217				2-[(2R,5S,6R)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(4-phenylphenyl)acetamide		C27H27F2N3O4	495.519	InChI=1S/C27H27F2N3O4/c28-19-8-12-22(29)24(14-19)32-27(35)31-23-13-11-21(36-25(23)16-33)15-26(34)30-20-9-6-18(7-10-20)17-4-2-1-3-5-17/h1-10,12,14,21,23,25,33H,11,13,15-16H2,(H,30,34)(H2,31,32,35)/t21-,23+,25+/m1/s1	C1C[C@@H]([C@@H](O[C@H]1CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3)CO)NC(=O)NC4=C(C=CC(=C4)F)F	VHAZZXZDVYBBQV-VTZPFEBOSA-N				lincs	LSM-31660;	;formula	C27H27F2N3O4
chebi:60075				(S)-esmolol		COC(=O)CCc1ccc(OC[C@@H](O)CNC(C)C)cc1	C16H25NO4	InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/t14-/m0/s1	methyl 3-(4-{[(2S)-2-hydroxy-3-(propan-2-ylamino)propyl]oxy}phenyl)propanoate	AQNDDEOPVVGCPG-AWEZNQCLSA-N	295.37400		chebi:88206		pmid	15163527	20708984	25105423	15135097;	;formula	C16H25NO4;	;reaxys	21507231
chebi:121648				1-[2,3-bis(2-pyridinyl)-6-quinoxalinyl]-3-propylthiourea		CCCNC(=S)NC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=CC=N3)C4=CC=CC=N4	HUYCJINUYJOSJL-UHFFFAOYSA-N	C22H20N6S	InChI=1S/C22H20N6S/c1-2-11-25-22(29)26-15-9-10-16-19(14-15)28-21(18-8-4-6-13-24-18)20(27-16)17-7-3-5-12-23-17/h3-10,12-14H,2,11H2,1H3,(H2,25,26,29)	400.501				lincs	LSM-33091;	;formula	C22H20N6S
chebi:65484				bevirimat		BVM	(3beta)-3-[(3-carboxy-3-methylbutanoyl)oxy]lup-20(29)-en-28-oic acid	3-O-(3',3'-dimethylsuccinyl) betulinic acid	584.82620	bevirimat	bevirimatum	YJEJKUQEXFSVCJ-WRFMNRASSA-N	C36H56O6	InChI=1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1	[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)C(O)=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O	PA-457		chebi:36244	chebi:25384		wikipedia	Bevirimat;	;cas	174022-42-5;	;pmid	8176401	19024627	20406463	19195334	22151792	22888428	20154583	16930665	19279107	19105849;	;formula	C36H56O6;	;reaxys	7504927
chebi:114673				(5,7-dibromo-2-benzofuranyl)-(3,5-dimethyl-1-piperidinyl)methanone		LKZMKXQIYSQRFC-UHFFFAOYSA-N	CC1CC(CN(C1)C(=O)C2=CC3=CC(=CC(=C3O2)Br)Br)C	415.119	InChI=1S/C16H17Br2NO2/c1-9-3-10(2)8-19(7-9)16(20)14-5-11-4-12(17)6-13(18)15(11)21-14/h4-6,9-10H,3,7-8H2,1-2H3	C16H17Br2NO2				lincs	LSM-26135;	;formula	C16H17Br2NO2
chebi:71080				N-(2-hydroxyhexadecanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		GDNGVGFYDMGERE-QAXDFYDYSA-N	CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	720.02940	N-(2-hydroxyhexadecanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine	InChI=1S/C39H77NO10/c1-4-5-6-7-8-9-10-11-12-17-20-23-26-32(43)38(48)40-30(28-49-39-37(47)36(46)35(45)33(27-41)50-39)34(44)31(42)25-22-19-16-14-13-15-18-21-24-29(2)3/h29-37,39,41-47H,4-28H2,1-3H3,(H,40,48)/t30-,31+,32?,33+,34-,35+,36-,37+,39+/m0/s1	C39H77NO10		chebi:70814		formula	C39H77NO10
chebi:91606				LSM-1420		C20H20N2O3	CC(=O)C1C(=O)C2C3C(CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C	InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,14,16-17,21H,7H2,1-3H3	336.385	TZCOBUQKVNFIQF-UHFFFAOYSA-N				lincs	LSM-1420;	;formula	C20H20N2O3
chebi:129183				1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea		C35H37F3N4O4	InChI=1S/C35H37F3N4O4/c1-22-18-42(23(2)21-43)33(44)29-17-27(39-34(45)40-30-10-6-8-25-7-4-5-9-28(25)30)15-16-31(29)46-32(22)20-41(3)19-24-11-13-26(14-12-24)35(36,37)38/h4-17,22-23,32,43H,18-21H2,1-3H3,(H2,39,40,45)/t22-,23+,32-/m1/s1	TXGYYWCQXDVHML-MEYXWREJSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC=C(C=C5)C(F)(F)F)[C@@H](C)CO	634.689				lincs	LSM-40734;	;formula	C35H37F3N4O4
chebi:124657				N-[(2S,3S)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		602.679	C33H38N4O7	InChI=1S/C33H38N4O7/c1-21-17-37(22(2)19-38)32(40)15-24-14-25(34-31(39)13-23-7-5-4-6-8-23)9-11-27(24)44-30(21)18-36(3)33(41)35-26-10-12-28-29(16-26)43-20-42-28/h4-12,14,16,21-22,30,38H,13,15,17-20H2,1-3H3,(H,34,39)(H,35,41)/t21-,22-,30+/m0/s1	GYOWDDOKYWIKKQ-MWXNICTNSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO		chebi:22160		lincs	LSM-36099;	;formula	C33H38N4O7
chebi:74485				(13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-CoA		1180.18200	C49H80N7O18P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(13Z,16Z,19Z,22Z)-3-oxooctacosa-13,16,19,22-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C49H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h8-9,11-12,14-15,17-18,35-36,38,42-44,48,60-61H,4-7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/b9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1	(13Z,16Z,19Z,22Z)-3-ketooctacosatetraenoyl-CoA	IZDHERUQVKFIRY-OIWJCRNUSA-N	(13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-coenzyme A	3-oxo-C28:4(omega-6)-CoA	(13Z,16Z,19Z,22Z)-3-ketooctacosatetraenoyl-coenzyme A	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:61910	chebi:51006	chebi:15489		formula	C49H80N7O18P3S
chebi:129285				(2S,3S)-1-(2-cyclopropyl-1-oxoethyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		423.481	InChI=1S/C24H26FN3O3/c25-18-8-4-5-9-19(18)26-23(31)27-14-24(15-27)22(17-6-2-1-3-7-17)20(13-29)28(24)21(30)12-16-10-11-16/h1-9,16,20,22,29H,10-15H2,(H,26,31)/t20-,22+/m1/s1	C24H26FN3O3	WQLPCJKSKJLOJT-IRLDBZIGSA-N	C1CC1CC(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)NC4=CC=CC=C4F)C5=CC=CC=C5)CO				lincs	LSM-40836;	;formula	C24H26FN3O3
chebi:74197				N-(2-hydroxyicosanoyl)-4-hydroxy-15-methylhexadecasphinganine		BPDYZHPICQXQFT-ADYMWVAKSA-N	N-(2-hydroxyeicosanoyl)-4-hydroxy-15-methylhexadecahydrosphingosine	InChI=1S/C37H75NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-27-30-35(41)37(43)38-33(31-39)36(42)34(40)29-26-23-20-18-17-19-22-25-28-32(2)3/h32-36,39-42H,4-31H2,1-3H3,(H,38,43)/t33-,34+,35?,36-/m0/s1	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]icosanamide	C37H75NO5	CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	613.99510		chebi:71234		formula	C37H75NO5
chebi:121630				N-(2-methoxyphenyl)-5-methyl-3-(1-naphthalenylmethyl)-4-oxo-6-thieno[2,3-d]pyrimidinecarboxamide		C26H21N3O3S	QYAGGNKNMUBSOE-UHFFFAOYSA-N	CC1=C(SC2=C1C(=O)N(C=N2)CC3=CC=CC4=CC=CC=C43)C(=O)NC5=CC=CC=C5OC	455.530	InChI=1S/C26H21N3O3S/c1-16-22-25(33-23(16)24(30)28-20-12-5-6-13-21(20)32-2)27-15-29(26(22)31)14-18-10-7-9-17-8-3-4-11-19(17)18/h3-13,15H,14H2,1-2H3,(H,28,30)				lincs	LSM-33073;	;formula	C26H21N3O3S
chebi:49170				D-Tyr-tRNA(Tyr)		RC9H10NO2		chebi:2651		formula	RC9H10NO2
chebi:128694				[(1R)-7-methoxy-2,9-dimethyl-1'-(3-methylphenyl)sulfonyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		CC1=CC(=CC=C1)S(=O)(=O)N2CC3(C2)CN([C@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO)C	C24H29N3O4S	ULPICNQPCCMLSF-NRFANRHFSA-N	InChI=1S/C24H29N3O4S/c1-16-6-5-7-18(10-16)32(29,30)27-14-24(15-27)13-25(2)21(12-28)23-22(24)19-9-8-17(31-4)11-20(19)26(23)3/h5-11,21,28H,12-15H2,1-4H3/t21-/m0/s1	455.572				lincs	LSM-40248;	;formula	C24H29N3O4S
chebi:28692		chebi:22012	chebi:8929		S(8)-(2-methylbutanoyl)dihydrolipoamide		S-(8-amino-8-oxo-3-sulfanyloctyl) 2-methylbutanethioate	InChI=1S/C13H25NO2S2/c1-3-10(2)13(16)18-9-8-11(17)6-4-5-7-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)	291.47514	C13H25NO2S2	S-(2-Methylbutanoyl)-dihydrolipoamide	UFNCWFSSEGPJNL-UHFFFAOYSA-N	CCC(C)C(=O)SCCC(S)CCCCC(N)=O		chebi:22058		kegg	C05118;	;formula	C13H25NO2S2
chebi:18859				1,2,3-tribromopropane		glycerol tribromohydrin	BrCC(Br)CBr	C3H5Br3	s-tribromopropane	1,2,3-tribromopropane	FHCLGDLYRUPKAM-UHFFFAOYSA-N	glyceryl tribromohydrin	280.78380	InChI=1S/C3H5Br3/c4-1-3(6)2-5/h3H,1-2H2	sym-tribromopropane				cas	96-11-7;	;beilstein	1732082;	;gmelin	101184;	;formula	C3H5Br3;	;um-bbd_compid	c0622
chebi:60726				procainamide 4-hydroxylamine		para-Hydroxylamine procainamide	C13H21N3O2	N-[2-(diethylamino)ethyl]-4-(hydroxyamino)benzamide	procainamide hydroxylamine	PAHA	251.32470	InChI=1S/C13H21N3O2/c1-3-16(4-2)10-9-14-13(17)11-5-7-12(15-18)8-6-11/h5-8,15,18H,3-4,9-10H2,1-2H3,(H,14,17)	JBFULHOJGOVPTK-UHFFFAOYSA-N	4-Hydroxylamino-N,N-diethylaminoethylbenzamide	CCN(CC)CCNC(=O)c1ccc(NO)cc1		chebi:22702		cas	95576-27-5;	;pmid	8253539	10368311;	;formula	C13H21N3O2;	;reaxys	8987397
chebi:116630				N-(4-ethylphenyl)-5-(2-furanyl)-3-isoxazolecarboxamide		InChI=1S/C16H14N2O3/c1-2-11-5-7-12(8-6-11)17-16(19)13-10-15(21-18-13)14-4-3-9-20-14/h3-10H,2H2,1H3,(H,17,19)	282.295	UCQATMAWCAUGQE-UHFFFAOYSA-N	C16H14N2O3	CCC1=CC=C(C=C1)NC(=O)C2=NOC(=C2)C3=CC=CO3				lincs	LSM-28085;	;formula	C16H14N2O3
chebi:98724				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C22H34F3N3O5S	509.585	QTXSGNVPDCTZEW-TWOQFEAHSA-N	InChI=1S/C22H34F3N3O5S/c1-6-34(30,31)26-17-7-8-19-18(11-17)21(29)27(4)13-20(32-5)15(2)12-28(16(3)14-33-19)10-9-22(23,24)25/h7-8,11,15-16,20,26H,6,9-10,12-14H2,1-5H3/t15-,16-,20+/m0/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C		chebi:24995		lincs	LSM-10103;	;formula	C22H34F3N3O5S
chebi:130810				N-[[(2R,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylmethanesulfonamide		375.487	C19H25N3O3S	InChI=1S/C19H25N3O3S/c1-21(26(2,24)25)13-17-19(15-8-4-3-5-9-15)18(14-23)22(17)12-16-10-6-7-11-20-16/h3-11,17-19,23H,12-14H2,1-2H3/t17-,18+,19-/m0/s1	RQHYYUNNBVLCKA-OTWHNJEPSA-N	CN(C[C@H]1[C@@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C				lincs	LSM-42359;	;formula	C19H25N3O3S
chebi:118867				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide		C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	InChI=1S/C28H35N3O4/c32-20-26-25(30-27(33)15-18-31-16-5-2-6-17-31)14-13-24(35-26)19-28(34)29-23-11-9-22(10-12-23)21-7-3-1-4-8-21/h1,3-4,7-14,24-26,32H,2,5-6,15-20H2,(H,29,34)(H,30,33)/t24-,25+,26-/m1/s1	C28H35N3O4	UFNCHKMEJBOGRV-UODIDJSMSA-N	477.596				lincs	LSM-30316;	;formula	C28H35N3O4
chebi:29022		chebi:42414	chebi:21881	chebi:2173		N-benzyladenine		225.24944	6-[(phenylmethyl)amino]-9H-purine	N-BENZYL-9H-PURIN-6-AMINE	N-benzyl-9H-purin-6-amine	6-Benzylaminopurine	Cytokinin B	InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)	6-BAP	N-Benzyladenine	C12H11N5	N(6)-(benzylamino)purine	N6-Benzyladenine	6-(benzylamino)purine	C(Nc1ncnc2[nH]cnc12)c1ccccc1	NWBJYWHLCVSVIJ-UHFFFAOYSA-N	benzyladenine	BAP				wikipedia	6-Benzylaminopurine;	;lincs	LSM-3396;	;kegg	C11263;	;formula	C12H11N5;	;beilstein	616790;	;metacyc	CPD-4604;	;knapsack	C00000092;	;pmid	23043692	16691305	24579378;	;cas	1214-39-7;	;pdbechem	EMU;	;hmdb	HMDB39238;	;gmelin	145502;	;reaxys	616790
chebi:61449				(2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioate(2-)		(2E,4Z)-2-hydroxy-6-oxononadienedioate	(2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioate	O\\C(=C\\C=C/C(=O)CCC([O-])=O)C([O-])=O	RFENOVFRMPRRJI-AFCKVHGPSA-L	212.15620	C9H8O6	InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/b2-1-,7-3+	(2E,4Z)-2-hydroxy-6-oxonona-2,4-dienedioate dianion		chebi:19615		metacyc	CPD-157;	;formula	C9H8O6
chebi:23931				epoxy monocarboxylic acid		epoxy monocarboxylic acids		chebi:32955	chebi:25384		
chebi:92294				LSM-2356		QQWYBWNEILZOKI-UHFFFAOYSA-N	C21H20O3	InChI=1S/C21H20O3/c1-21(2)14-13-17-19(24-21)12-10-16(20(17)23-3)18(22)11-9-15-7-5-4-6-8-15/h4-14H,1-3H3	320.382	CC1(C=CC2=C(O1)C=CC(=C2OC)C(=O)C=CC3=CC=CC=C3)C				lincs	LSM-2356;	;formula	C21H20O3
chebi:83411				beta-D-glucosiduronate		a beta-D-glucuronoside	C6H8O7R	O[C@@H]1[C@@H](O)[C@H](O[*])O[C@@H]([C@H]1O)C([O-])=O		chebi:63551	chebi:132367		metacyc	Beta-D-Glucuronides;	;formula	C6H8O7R
chebi:103438				N-[(3R,9S,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		InChI=1S/C36H45N3O6/c1-25-22-39(26(2)24-40)36(43)31-21-30(37-34(41)28-14-7-5-8-15-28)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-38(4)35(42)29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,40H,11-13,20,22-24H2,1-4H3,(H,37,41)/t25-,26-,27-,33-/m1/s1	C36H45N3O6	615.760	ZQNJSJYLLBSSCW-BXWHCVCYSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4		chebi:24995		lincs	LSM-14782;	;formula	C36H45N3O6
chebi:71346				norsolorinate(2-)		368.33680	C20H16O7	3-hexanoyl-4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2,7-diolate	XIJDBHLQUYAZJI-UHFFFAOYSA-L	CCCCCC(=O)c1c([O-])cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O	InChI=1S/C20H18O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,21,23-24,27H,2-5H2,1H3/p-2				pmid	18403714	20348292;	;formula	C20H16O7;	;metacyc	CPD-10162
chebi:90045				DG(22:0/16:0/0:0)		IQNYOCFHHRCMKY-KDXMTYKHSA-N	Diacylglycerol	Diacylglycerol(22:0/16:0)	Diglyceride	DG(38:0)	InChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3/t39-/m0/s1	(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl docosanoate	653.072	Diacylglycerol(38:0)	DAG(22:0/16:0)	DAG(38:0)	DG(22:0/16:0)	C41H80O5	C([C@@](COC(CCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O	1-Behenoyl-2-palmitoyl-sn-glycerol		chebi:18035		hmdb	HMDB07591;	;pmid	20671299;	;formula	C41H80O5
chebi:112734				4-[[4-[(4-methylphenyl)methyl]-1-piperazinyl]iminomethyl]benzoic acid		CC1=CC=C(C=C1)CN2CCN(CC2)N=CC3=CC=C(C=C3)C(=O)O	InChI=1S/C20H23N3O2/c1-16-2-4-18(5-3-16)15-22-10-12-23(13-11-22)21-14-17-6-8-19(9-7-17)20(24)25/h2-9,14H,10-13,15H2,1H3,(H,24,25)	337.416	C20H23N3O2	CXDBXMSOGOSCJY-UHFFFAOYSA-N		chebi:22723		lincs	LSM-24144;	;formula	C20H23N3O2
chebi:31622				Flunitrazepam		C16H14FN3O3	Rohypnol (TN)	Flunitrazepam				cas	1622-62-4;	;kegg	D01230;	;formula	C16H14FN3O3
chebi:92358				2-chloro-N-heptyl-N-(3-methylphenyl)acetamide		C16H24ClNO	CCCCCCCN(C1=CC=CC(=C1)C)C(=O)CCl	281.821	CXTUMFRDQUSBHQ-UHFFFAOYSA-N	InChI=1S/C16H24ClNO/c1-3-4-5-6-7-11-18(16(19)13-17)15-10-8-9-14(2)12-15/h8-10,12H,3-7,11,13H2,1-2H3		chebi:13248		lincs	LSM-2440;	;formula	C16H24ClNO
chebi:109091				N-propyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-2-thiophenecarboxamide		InChI=1S/C15H14N4OS2/c1-2-9-19(14(20)12-4-3-10-21-12)15-18-17-13(22-15)11-5-7-16-8-6-11/h3-8,10H,2,9H2,1H3	CCCN(C1=NN=C(S1)C2=CC=NC=C2)C(=O)C3=CC=CS3	330.431	C15H14N4OS2	ZSJZMIVNNZUWPH-UHFFFAOYSA-N				lincs	LSM-20489;	;formula	C15H14N4OS2
chebi:60799				esketamine		YQEZLKZALYSWHR-ZDUSSCGKSA-N	(S)-ketamine	(-)-ketamine	(2S)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone	237.72500	InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m0/s1	CN[C@@]1(CCCCC1=O)c1ccccc1Cl	esketamine	(S)-(-)-ketamine	C13H16ClNO	(S)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone		chebi:6121		cas	33643-46-8;	;drugbank	DB01221;	;kegg	D07283;	;reaxys	4295313;	;formula	C13H16ClNO
chebi:73121				1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine		1-hexadecanoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine	Phosphatidylethanolamine(16:0/18:2)	PE(16:0/18:2)	[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	Phosphatidylethanolamine(34:2)	(19R)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda(5)-phosphapentacosan-19-yl (9Z,12Z)-octadeca-9,12-dienoate	1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine	InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b13-11-,18-17-/t37-/m1/s1	Phosphatidylethanolamine(16:0/18:2omega6)	1-16:0-2-18:2-phosphatidylethanolamine	715.98050	PE(34:2)	PE(16:0/18:2omega6)	16:0-18:2-PE	C39H74NO8P	HBZNVZIRJWODIB-NHCUFCNUSA-N	PE(16:0/18:2(9Z,12Z))	GPEtn(34:2)	GPEtn(16:0/18:2)	GPEtn(16:0/18:2omega6)		chebi:64674		metacyc	CPD-8284;	;hmdb	HMDB08928;	;reaxys	6093281;	;formula	C39H74NO8P;	;lipid_maps_instance	LMGP02010042
chebi:41285				[(R)-1-L-prolylpyrrolidin-2-yl]boronic acid		OB(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1	InChI=1S/C9H17BN2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11,14-15H,1-6H2/t7-,8-/m0/s1	C9H17BN2O3	Pro-boroPro	[(2R)-1-L-prolylpyrrolidin-2-yl]boronic acid	XSBZZZGVAIXJLD-YUMQZZPRSA-N	212.05400		chebi:38269		pdbechem	BPR;	;pmid	7780144	7918465	10098663	1353423	16330047	7910536	16802131	8103356	1671716	7892748;	;formula	C9H17BN2O3;	;reaxys	14528096
chebi:15709		chebi:12267	chebi:10069	chebi:15325	chebi:27332		xanthotoxol		Oc1c2occc2cc2ccc(=O)oc12	202.16294	JWVYQQGERKEAHW-UHFFFAOYSA-N	9-hydroxy-7H-furo[3,2-g]chromen-7-one	8-Hydroxyfuranocoumarin	C11H6O4	Xanthotoxol	8-Hydroxypsoralen	InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H		chebi:52025		cas	2009-24-7;	;kegg	C00841;	;knapsack	C00000582;	;formula	C11H6O4
chebi:126547				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C39H47N5O6/c1-26-23-44(27(2)25-45)38(47)33-22-31(41-37(46)30-17-19-40-20-18-30)15-16-35(33)50-28(3)10-7-8-21-49-36(26)24-43(4)39(48)42-34-14-9-12-29-11-5-6-13-32(29)34/h5-6,9,11-20,22,26-28,36,45H,7-8,10,21,23-25H2,1-4H3,(H,41,46)(H,42,48)/t26-,27+,28+,36+/m0/s1	C39H47N5O6	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54	681.822	UHIMEEWAODCTDO-WANAZDAXSA-N		chebi:24995		lincs	LSM-38111;	;formula	C39H47N5O6
chebi:132422				methylated enzyme bound ZBM intermediate		C=1(N=C(C(=C(N1)N)C)C(=O)NC(C(NC(C(O)C(C(=O)NC(C(S*)=O)C(O)(C)C)C)CCO)=O)CC=2N=CNC2)C(NCC(C(=O)N)N)CC(N)=O	C30H47N12O9S	751.331				pmid	19081934;	;formula	C30H47N12O9S
chebi:65123				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc		Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)GalNAcalpha	JDMHQRFVSJPEHJ-AHAFDUMASA-N	Galb1-4GlcNAcb1-6(Galb1-4GlcNAcb1-3)GalNAca	InChI=1S/C36H61N3O26/c1-9(44)37-17-23(50)29(63-35-27(54)25(52)20(47)12(4-40)59-35)14(6-42)61-33(17)57-8-16-22(49)31(19(32(56)58-16)39-11(3)46)65-34-18(38-10(2)45)24(51)30(15(7-43)62-34)64-36-28(55)26(53)21(48)13(5-41)60-36/h12-36,40-43,47-56H,4-8H2,1-3H3,(H,37,44)(H,38,45)(H,39,46)/t12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23-,24-,25+,26+,27-,28-,29-,30-,31-,32+,33-,34+,35+,36+/m1/s1	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-GalNAc	C36H61N3O26	(Galbeta1-4GlcNAcbeta)2-3,6-GalNAcalpha	Galbeta1-4GlcNAcbeta1-6(Galbeta1-4GlcNAcbeta1-3)GalNAcalpha	951.87400	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-galactopyranose	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O		chebi:84906		pmid	19695255	19443021	25568069;	;formula	C36H61N3O26
chebi:90442				beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc		1155.068	[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(C)=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O[C@@H]6[C@H]([C@H](O[C@@H]([C@@H]6O)CO)O)NC(C)=O)NC(C)=O)O)O)NC(C)=O)O	C44H74N4O31	GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-3GalNAca	QHWKQAYUGSOPMO-JQIZTACJSA-N	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine	GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3GalNAcalpha	beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-alpha-D-GalNAc	InChI=1S/C44H74N4O31/c1-11(55)45-21-29(63)25(59)15(5-49)70-40(21)78-37-27(61)17(7-51)71-43(32(37)66)76-35-20(10-54)74-42(23(31(35)65)47-13(3)57)79-38-28(62)18(8-52)72-44(33(38)67)75-34-19(9-53)73-41(22(30(34)64)46-12(2)56)77-36-24(48-14(4)58)39(68)69-16(6-50)26(36)60/h15-44,49-54,59-68H,5-10H2,1-4H3,(H,45,55)(H,46,56)(H,47,57)(H,48,58)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+/m1/s1				pmid	25568069;	;formula	C44H74N4O31
chebi:58696				flaviolin-2-olate		RROPNRTUMVVUED-UHFFFAOYSA-M	flaviolin	5,7-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate	C10H5O5	205.14370	Oc1cc(O)c2C(=O)C=C([O-])C(=O)c2c1	InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H/p-1				formula	C10H5O5
chebi:89484				4-Heptanone		Dipropyl ketone	HCFAJYNVAYBARA-UHFFFAOYSA-N	Propyl ketone	Di-N-Propyl ketone	O=C(CCC)CCC	heptan-4-one	InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3	114.186	4-Oxoheptane	Butyrone	C7H14O		chebi:17087		cas	123-19-3;	;hmdb	HMDB04814;	;knapsack	C00035501;	;pmid	11282094	914932	24421258	10431355	24023812	21970810	15996539;	;formula	C7H14O
chebi:60220				beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-D-Glc		707.62960	DHWNMDVNDOCCPW-UPENWAIDSA-N	beta-Gal1,3-beta-GlcNAc1,3-beta-Gal1,3-Glc	beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-D-Glcp	beta-D-galactosyl-(1->3)-beta-D-N-acetylglucosaminyl-(1->3)-beta-D-galactosyl-(1->3)-D-glucose	C26H45NO21	CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@@H]1O	beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-D-glucopyranose	InChI=1S/C26H45NO21/c1-6(32)27-11-20(46-25-17(38)16(37)12(33)7(2-28)44-25)13(34)9(4-30)43-24(11)47-22-15(36)10(5-31)45-26(19(22)40)48-21-14(35)8(3-29)42-23(41)18(21)39/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14-,15+,16+,17-,18-,19-,20-,21+,22+,23?,24+,25+,26+/m1/s1				pmid	19913595;	;formula	C26H45NO21
chebi:57741				phenylethanolaminium		C8H12NO	phenylethanolamine	2-ammonio-1-phenylethanol	138.18700	2-azaniumyl-1-phenylethanol	2-hydroxy-2-phenylethanaminium	[NH3+]CC(O)c1ccccc1	phenylethanolaminium cation	2-hydroxy-2-phenylethan-1-aminium	ULSIYEODSMZIPX-UHFFFAOYSA-O	InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/p+1				metacyc	PHENYLETHANOLAMINE;	;formula	C8H12NO
chebi:41817				5,6-dimethyl-1-(3-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole		358.28370	[H]OC([H])([H])[C@@]1([H])O[C@]([H])(n2c([H])nc3c([H])c(c(c([H])c23)C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])OP(=O)(O[H])O[H]	C14H19N2O7P	InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-12(18)13(11(5-17)22-14)23-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13-,14+/m1/s1	PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-YL)-4-HYDROXY-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-YL] ESTER	5,6-dimethyl-1-(3-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole	JIABVZWSYKDHDJ-SYQHCUMBSA-N				pdbechem	DBI;	;formula	C14H19N2O7P
chebi:114659				3-amino-4-methoxy-1H-indole-2-carbohydrazide		C10H12N4O2	KKEAIGKIYWJFSC-UHFFFAOYSA-N	COC1=CC=CC2=C1C(=C(N2)C(=O)NN)N	InChI=1S/C10H12N4O2/c1-16-6-4-2-3-5-7(6)8(11)9(13-5)10(15)14-12/h2-4,13H,11-12H2,1H3,(H,14,15)	220.228		chebi:46921		lincs	LSM-26121;	;formula	C10H12N4O2
chebi:87721				(2E)-hexenoic acid		NIONDZDPPYHYKY-SNAWJCMRSA-N	(2E)-hex-2-enoic acid	114.143	C(/C=C/CCC)(O)=O	InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+	C6H10O2	trans-2-Hexenoic acid		chebi:61206		cas	13419-69-7;	;reaxys	1720443;	;formula	C6H10O2;	;pmid	25049052
chebi:74705				Met-Leu		InChI=1S/C11H22N2O3S/c1-7(2)6-9(11(15)16)13-10(14)8(12)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1	Methionyl-Leucine	PBOUVYGPDSARIS-IUCAKERBSA-N	ML	CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(O)=O	L-Met-L-Leu	C11H22N2O3S	methionylleucine	262.36900	L-methionyl-L-leucine		chebi:46761		hmdb	HMDB28977;	;reaxys	4252645;	;formula	C11H22N2O3S
chebi:76991				beta-D-galactosyl-N-(nervonoyl)sphingosine		galactosyl(beta) ceramide (d18:1/24:1(15Z))	C48H91NO8	810.23800	N-nervonoyl-beta-galactosylsphingosine	C24:1 GalCer	C24:1 beta-GalCer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC	InChI=1S/C48H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,41-43,45-48,50-51,53-55H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)/b18-17-,37-35+/t41-,42+,43+,45-,46-,47+,48+/m0/s1	beta-GalCer C24:1	C24:1-beta-glucosyl ceramide	N-nervonoyl-beta-D-galactosylsphingosine	D-galactosyl-beta-1,1' N-(15Z-tetracosenoyl)-D-erythro-sphingosine	GalCer(d18:1/24:1(15Z))	N-(15Z-tetracosenoyl)-1-beta-galactosyl-sphing-4-enine	C24:1 beta-D-galactosyl ceramide	N-nervonoylgalactosylsphingosine	24:1 beta-GalCer	(15Z)-N-[(2S,3R,4E)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide	N-Nervonylgalactosylsphingosine	beta-GalCer (C24:1)	N-nervonyl-beta-galactosylsphingosine	N-(15Z-tetracosenoyl)-1-beta-galactosyl-sphing-4-ene	1-O-beta-D-galactopyranosyl-N-(nervonoyl)sphingosine	WBOZIXHPUPAOIA-JMDWBTAUSA-N	N-nervonyl-beta-D-galactosylsphingosine	N-nervonylgalactosylsphingosine		chebi:18390		cas	17283-91-9;	;pmid	24239091;	;formula	C48H91NO8;	;reaxys	74479
chebi:70684				Rotundic acid		(3beta,4alpha)-3,19,23-Trihydroxyurs-12-en-28-oic acid	C30H48O5	InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23-,25+,26+,27-,28-,29-,30+/m1/s1	488.69910	[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)[C@@]2(C)CO	YLHQFGOOMKJFLP-LTFXOGOQSA-N				cas	20137-37-5;	;formula	C30H48O5
chebi:83262				alkyl,acyl-3-(beta-D-galactosyl)-sn-glycerol		C9H16O8R2	acyl,alkyl-3-O-beta-D-galactosyl-sn-glycerol	OC[C@H]1O[C@@H](OC[C@@H](CO[*])O[*])[C@H](O)[C@@H](O)[C@H]1O				pmid	8713090;	;formula	C9H16O8R2
chebi:35778				gadopentetate		C14H20GdN3O10	InChI=1S/C14H23N3O10.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);/q;+3/p-3	gadolinium (bis{2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}amino)acetate	Gd(H2dtpa)	IZOOGPBRAOKZFK-UHFFFAOYSA-K	547.57282	[Gd+3].OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O				wikipedia	Gadopentetate;	;gmelin	2162158	1967848;	;formula	C14H20GdN3O10
chebi:60142				ammonium hexachlororhodate(IV)		InChI=1S/6ClH.2H3N.Rh/h6*1H;2*1H3;/q;;;;;;;;+4/p-4	ammonium hexachloridorhodate(IV)	351.70000	IAYHOMBEQLURRV-UHFFFAOYSA-J	[NH4+].[NH4+].Cl[Rh--](Cl)(Cl)(Cl)(Cl)Cl	Cl6H8N2Rh	ammonium hexachloridorhodate(2-)				gmelin	197441;	;pmid	3122607;	;formula	Cl6H8N2Rh
chebi:116189				7-[oxo-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3-prop-2-enyl-1H-quinazoline-2,4-dione		InChI=1S/C23H21N3O3/c1-2-12-26-22(28)19-9-8-18(15-20(19)24-23(26)29)21(27)25-13-10-17(11-14-25)16-6-4-3-5-7-16/h2-10,15H,1,11-14H2,(H,24,29)	C23H21N3O3	C=CCN1C(=O)C2=C(C=C(C=C2)C(=O)N3CCC(=CC3)C4=CC=CC=C4)NC1=O	GQXSLUIVBTVWJH-UHFFFAOYSA-N	387.432				lincs	LSM-27645;	;formula	C23H21N3O3
chebi:84980				2-methylglutarate(2-)		C6H8O4	2-methylpentanedioate	CC(CCC([O-])=O)C([O-])=O	144.12640	AQYCMVICBNBXNA-UHFFFAOYSA-L	InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2		chebi:28965		formula	C6H8O4
chebi:106100				(2S)-2-[(4R,5R)-4-methyl-8-(4-methylphenyl)-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C27H34N4O4S/c1-19-5-7-23(8-6-19)24-9-10-27-25(11-24)35-26(16-30(4)15-22-12-28-18-29-13-22)20(2)14-31(21(3)17-32)36(27,33)34/h5-13,18,20-21,26,32H,14-17H2,1-4H3/t20-,21+,26+/m1/s1	510.650	HHBQEZHNSWTNJC-SWYRRKHMSA-N	C27H34N4O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)CC4=CN=CN=C4)[C@@H](C)CO				lincs	LSM-17461;	;formula	C27H34N4O4S
chebi:120706				5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-fluorophenoxy)methyl]-4-oxazolecarbonitrile		COC1=C(C=C(C=C1)CCNC2=C(N=C(O2)COC3=CC=CC=C3F)C#N)OC	C21H20FN3O4	397.400	InChI=1S/C21H20FN3O4/c1-26-18-8-7-14(11-19(18)27-2)9-10-24-21-16(12-23)25-20(29-21)13-28-17-6-4-3-5-15(17)22/h3-8,11,24H,9-10,13H2,1-2H3	VZRIPUUFFWSBSB-UHFFFAOYSA-N		chebi:51681		lincs	LSM-32148;	;formula	C21H20FN3O4
chebi:88813				2-Methylpropyl propanoate		Isobutyl propionate	Isobutyl propanoate	2-Methylpropyl propionate	C7H14O2	2-Methyl-1-propyl propanoate	Propanoic acid, 2-methylpropyl ester	CCC(=O)OCC(C)C	FZXRXKLUIMKDEL-UHFFFAOYSA-N	InChI=1S/C7H14O2/c1-4-7(8)9-5-6(2)3/h6H,4-5H2,1-3H3	Cyclopropyl methyl ether	Isobutyl propionate [UN2394] [Flammable liquid]	130.185	Iso-butyl N-propionate	FEMA 2212	2-methylpropyl propanoate	Propionic acid, isobutyl ester	Isobutyl ester of propanoic acid		chebi:33308		cas	540-42-1;	;hmdb	HMDB34239;	;pmid	23454028;	;formula	C7H14O2
chebi:76057				quercetin 7-O-alpha-L-rhamnopyranoside		448.37690	C21H20O11	2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl alpha-L-rhamnopyranoside	C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@H](O)[C@H]1O	Vincetoxicoside B	InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1	2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl 6-deoxy-alpha-L-mannopyranoside	QPHXPNUXTNHJOF-XNFUJFQVSA-N		chebi:28802	chebi:27848		cas	22007-72-3;	;reaxys	1359957;	;formula	C21H20O11
chebi:131108				1-[(1S)-2-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone		467.533	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)COC)CC5=CC(=CC=C5)F)CO	C26H30FN3O4	PFBNECICYFISDX-JOCHJYFZSA-N	InChI=1S/C26H30FN3O4/c1-28-21-10-19(34-3)7-8-20(21)24-25(28)22(12-31)29(11-17-5-4-6-18(27)9-17)14-26(24)15-30(16-26)23(32)13-33-2/h4-10,22,31H,11-16H2,1-3H3/t22-/m1/s1				lincs	LSM-42656;	;formula	C26H30FN3O4
chebi:63702				avermitilol		InChI=1S/C15H26O/c1-9-5-6-11(16)15(4)8-7-10-13(12(9)15)14(10,2)3/h9-13,16H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,15-/m1/s1	avermitilol	(1aR,3aS,4S,7R,7aS,7bR)-1,1,3a,7-tetramethyldecahydro-1H-cyclopropa[a]naphthalen-4-ol	BLGPPSRDEKNCLT-CDWXYHGHSA-N	C15H26O	222.36630	[H][C@@]12[C@H](C)CC[C@H](O)[C@@]1(C)CC[C@@H]1[C@H]2C1(C)C		chebi:35681		reaxys	20690614;	;formula	C15H26O;	;pmid	21322615
chebi:37379				2-hydroxy-4-isopropenylcyclohexanecarboxylic acid		CC(=C)C1CCC(C(O)C1)C(O)=O	C10H16O3	InChI=1S/C10H16O3/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h7-9,11H,1,3-5H2,2H3,(H,12,13)	184.23224	MYINPIFJBYJQKQ-UHFFFAOYSA-N	2-hydroxy-4-(prop-1-en-2-yl)cyclohexanecarboxylic acid		chebi:35868		beilstein	2720185;	;formula	C10H16O3
chebi:3645				Chlorpheniramine maleate		Chlorpheniramine maleate	OC(=O)\\C=C/C(O)=O.CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1	Teldrin (TN)	390.861	DBAKFASWICGISY-BTJKTKAUSA-N	InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-	C16H19ClN2.C4H4O4	Chlor-trimeton (TN)				cas	113-92-8;	;kegg	C07780	D00665;	;formula	C16H19ClN2.C4H4O4
chebi:59137				(8xi)-cinchonan		C19H22N2	C=C[C@H]1C[N@@]2CC[C@H]1CC2Cc1ccnc2ccccc12	InChI=1S/C19H22N2/c1-2-14-13-21-10-8-15(14)11-17(21)12-16-7-9-20-19-6-4-3-5-18(16)19/h2-7,9,14-15,17H,1,8,10-13H2/t14-,15-,17?/m0/s1	UFJOYVQIDSNLHC-GIIGEWEBSA-N	278.39140	(8xi)-cinchonan				formula	C19H22N2
chebi:131014				N-[(2R,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	HVZAAXCGJPPTNA-WOVHNISZSA-N	C29H47N5O5	InChI=1S/C29H47N5O5/c1-20-17-34(21(2)19-35)28(37)24-16-23(30-27(36)12-9-15-32(3)4)13-14-25(24)39-26(20)18-33(5)29(38)31-22-10-7-6-8-11-22/h13-14,16,20-22,26,35H,6-12,15,17-19H2,1-5H3,(H,30,36)(H,31,38)/t20-,21-,26-/m0/s1	545.715				lincs	LSM-42562;	;formula	C29H47N5O5
chebi:128245				(6R,7R,8S)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		326.365	C1[C@H]2[C@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=CC=C4F	InChI=1S/C19H19FN2O2/c20-15-4-2-1-3-14(15)12-5-7-13(8-6-12)19-16-9-21-10-18(24)22(16)17(19)11-23/h1-8,16-17,19,21,23H,9-11H2/t16-,17+,19+/m0/s1	C19H19FN2O2	QNQAIUGVNQWQIS-YQVWRLOYSA-N				lincs	LSM-39800;	;formula	C19H19FN2O2
chebi:118945				[(2S,3S,6R)-3-amino-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-2-oxanyl]methanol		CC(C)C1=CN(N=N1)CC[C@H]2CC[C@@H]([C@H](O2)CO)N	268.356	C13H24N4O2	InChI=1S/C13H24N4O2/c1-9(2)12-7-17(16-15-12)6-5-10-3-4-11(14)13(8-18)19-10/h7,9-11,13,18H,3-6,8,14H2,1-2H3/t10-,11+,13-/m1/s1	AIKIVRCBRFVMON-NTZNESFSSA-N				lincs	LSM-30394;	;formula	C13H24N4O2
chebi:116340				4-[2-(4-fluorophenyl)-5-tetrazolyl]quinoline		C16H10FN5	291.283	InChI=1S/C16H10FN5/c17-11-5-7-12(8-6-11)22-20-16(19-21-22)14-9-10-18-15-4-2-1-3-13(14)15/h1-10H	LNWUZDAXRXUTPL-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=CC=N2)C3=NN(N=N3)C4=CC=C(C=C4)F				lincs	LSM-27794;	;formula	C16H10FN5
chebi:44352				5-methyl-2'-O-[2-(methylamino)-2-oxoethyl]uridine 5'-(dihydrogen phosphate)		1-(O2-(2-METHYLAMINO-2-OXO-ETHYL)-O5-HYDROXYPHOSPHINYL-BETA-D-RIBOFURANOSYL)THYMINE	[H]O[C@]1([H])[C@]([H])(O[C@@]([H])(n2c([H])c(c(=O)n([H])c2=O)C([H])([H])[H])[C@]1([H])OC([H])([H])C(=O)N([H])C([H])([H])[H])C([H])([H])OP(=O)(O[H])O[H]	C13H20N3O10P	InChI=1S/C13H20N3O10P/c1-6-3-16(13(20)15-11(6)19)12-10(24-5-8(17)14-2)9(18)7(26-12)4-25-27(21,22)23/h3,7,9-10,12,18H,4-5H2,1-2H3,(H,14,17)(H,15,19,20)(H2,21,22,23)/t7-,9-,10-,12-/m1/s1	409.28588	5-methyl-2'-O-[2-(methylamino)-2-oxoethyl]uridine 5'-(dihydrogen phosphate)	PQERMMDCFWNASH-UGKPPGOTSA-N		chebi:39457		pdbechem	NMS;	;formula	C13H20N3O10P
chebi:16492		chebi:7649	chebi:25602	chebi:14673	chebi:25601	chebi:25612		nucleoside 3'-phosphate		nucleoside 3'-phosphates		chebi:29075		formula	
chebi:14428				hyponitrous acid		H2N2O2	NFMHSPWHNQRFNR-UHFFFAOYSA-N	dihydroxido-1kappaO,2kappaO-dinitrogen(N--N)	1,4-dihydrido-2,3-diazy-1,4-dioxy-[4]catena	[HON=NOH]	ON=NO	hyponitrous acid	diazenediol	Hyponitrous acid	InChI=1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)	62.02816				cas	14448-38-5;	;kegg	C01818;	;gmelin	141300;	;formula	H2N2O2
chebi:114890				5-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3-isoxazolecarboxamide		InChI=1S/C8H5F3N4O2S/c1-3-2-4(15-17-3)5(16)12-7-14-13-6(18-7)8(9,10)11/h2H,1H3,(H,12,14,16)	DJUUHURIIACUIC-UHFFFAOYSA-N	CC1=CC(=NO1)C(=O)NC2=NN=C(S2)C(F)(F)F	278.213	C8H5F3N4O2S				lincs	LSM-26353;	;formula	C8H5F3N4O2S
chebi:121916				1-tert-butyl-5-[(4-ethoxyanilino)methylidene]-1,3-diazinane-2,4,6-trione		331.367	C17H21N3O4	ILLBGDBGGTUGGV-UHFFFAOYSA-N	InChI=1S/C17H21N3O4/c1-5-24-12-8-6-11(7-9-12)18-10-13-14(21)19-16(23)20(15(13)22)17(2,3)4/h6-10,18H,5H2,1-4H3,(H,19,21,23)	CCOC1=CC=C(C=C1)NC=C2C(=O)NC(=O)N(C2=O)C(C)(C)C				lincs	LSM-33359;	;formula	C17H21N3O4
chebi:80027				Anabaenopeptilide 90B		C45H61ClN8O14	CCC(C)C1NC(=O)C(Cc2ccc(O)c(Cl)c2)N(C)C(=O)C(C(C)O)N2C(O)CCC(NC(=O)C(CCc3ccc(O)cc3)NC(=O)C(NC(=O)C(CCC(N)=O)NC=O)C(C)OC1=O)C2=O	HVJQTJPQRUVUKC-UHFFFAOYSA-N	InChI=1S/C45H61ClN8O14/c1-6-22(2)36-45(67)68-24(4)37(52-39(61)29(48-21-55)14-17-34(47)59)42(64)49-30(13-9-25-7-11-27(57)12-8-25)40(62)50-31-15-18-35(60)54(43(31)65)38(23(3)56)44(66)53(5)32(41(63)51-36)20-26-10-16-33(58)28(46)19-26/h7-8,10-12,16,19,21-24,29-32,35-38,56-58,60H,6,9,13-15,17-18,20H2,1-5H3,(H2,47,59)(H,48,55)(H,49,64)(H,50,62)(H,51,63)(H,52,61)	973.46400		chebi:35213		kegg	C15692;	;formula	C45H61ClN8O14
chebi:81521				2,3',4,4',5'-Pentachlorobiphenyl		PCB 123	YAHNWSSFXMVPOU-UHFFFAOYSA-N	Clc1ccc(c(Cl)c1)-c1cc(Cl)c(Cl)c(Cl)c1	C12H5Cl5	InChI=1S/C12H5Cl5/c13-7-1-2-8(9(14)5-7)6-3-10(15)12(17)11(16)4-6/h1-5H	326.43300		chebi:23697	chebi:36721	chebi:27096		cas	65510-44-3;	;kegg	C18119;	;formula	C12H5Cl5
chebi:77263				6-deoxy-6-sulfo-D-fructofuranose 1-phosphate		IZVMCURFIBVEOJ-VRPWFDPXSA-N	6-deoxy-6-sulfo-D-fructose 1-phosphate	324.20000	InChI=1S/C6H13O11PS/c7-4-3(1-19(13,14)15)17-6(9,5(4)8)2-16-18(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H,13,14,15)/t3-,4-,5+,6?/m1/s1	O[C@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1CS(O)(=O)=O	6-deoxy-6-sulphofructose 1-phosphate	6-deoxy-6-sulfofructose 1-phosphate	6-deoxy-1-O-phospho-6-sulfo-D-fructofuranose	C6H13O11PS		chebi:38029		metacyc	CPD-16502;	;formula	C6H13O11PS;	;pmid	24463506
chebi:127148				[(1R)-1'-[(2-fluorophenyl)methyl]-7-methoxy-2-[(1-methyl-4-imidazolyl)sulfonyl]-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		InChI=1S/C28H32FN5O4S/c1-32-15-25(30-18-32)39(36,37)34-17-28(9-11-33(12-10-28)14-19-5-3-4-6-22(19)29)26-21-8-7-20(38-2)13-23(21)31-27(26)24(34)16-35/h3-8,13,15,18,24,31,35H,9-12,14,16-17H2,1-2H3/t24-/m0/s1	553.650	CN1C=C(N=C1)S(=O)(=O)N2CC3(CCN(CC3)CC4=CC=CC=C4F)C5=C([C@@H]2CO)NC6=C5C=CC(=C6)OC	C28H32FN5O4S	INKSFZDGSMIVLV-DEOSSOPVSA-N				lincs	LSM-38710;	;formula	C28H32FN5O4S
chebi:70524				Meliasenin P, (rel)-		InChI=1S/C31H50O4/c1-27(2)23-10-9-21-20(29(23,5)14-13-24(27)32)12-16-30(6)19(11-15-31(21,30)7)18-17-22(34-26(18)33-8)25-28(3,4)35-25/h9,18-20,22-26,32H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,24-,25-,26-,29+,30-,31+/m0/s1	GAXWPVGTBQUYCI-HGVUNVDQSA-N	C31H50O4	486.72630	[H][C@@]1(C[C@]([H])([C@@H](OC)O1)[C@]1([H])CC[C@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]12C)[C@]1([H])OC1(C)C				pmid	20961091;	;formula	C31H50O4
chebi:10263				alpha-D-Mannosyl-1,3-(R1)-beta-D-mannosyl-R2		341.289	C12H21O11R	3-(alpha-D-Mannosyl)-beta-D-mannosyl-R	alpha-D-Mannosyl-1,3-(R1)-beta-D-mannosyl-R2	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O				kegg	C04614;	;formula	C12H21O11R
chebi:86303				ENPVVHFFFNIVTPRTP		InChI=1S/C96H141N25O23/c1-11-52(8)76(91(139)115-75(51(6)7)90(138)118-78(54(10)123)93(141)120-39-23-32-67(120)86(134)106-60(31-21-37-104-96(101)102)80(128)117-77(53(9)122)94(142)121-40-24-34-69(121)95(143)144)116-85(133)65(45-71(99)125)110-83(131)63(43-57-29-19-14-20-30-57)108-81(129)61(41-55-25-15-12-16-26-55)107-82(130)62(42-56-27-17-13-18-28-56)109-84(132)64(44-58-47-103-48-105-58)111-88(136)73(49(2)3)114-89(137)74(50(4)5)113-87(135)68-33-22-38-119(68)92(140)66(46-72(100)126)112-79(127)59(97)35-36-70(98)124/h12-20,25-30,47-54,59-69,73-78,122-123H,11,21-24,31-46,97H2,1-10H3,(H2,98,124)(H2,99,125)(H2,100,126)(H,103,105)(H,106,134)(H,107,130)(H,108,129)(H,109,132)(H,110,131)(H,111,136)(H,112,127)(H,113,135)(H,114,137)(H,115,139)(H,116,133)(H,117,128)(H,118,138)(H,143,144)(H4,101,102,104)/t52?,53?,54?,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,73-,74-,75-,76-,77-,78-/m0/s1	2013.30040	GluAsnProValValHisPhePhePheAsnIleValThrProArgThrPro	C96H141N25O23	L-glutaminyl-L-asparaginyl-L-prolyl-L-valyl-L-valyl-L-histidyl-L-phenylalanyl-L-phenylalanyl-L-phenylalanyl-L-asparaginyl-L-isoleucyl-L-valyl-L-threonyl-L-prolyl-L-arginyl-L-threonyl-L-proline	CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O	Glu-Asn-Pro-Val-Val-His-Phe-Phe-Phe-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro	E N P V V H F F F N I V T P R T P	FZRKSRCZWAASIW-MACYSQAKSA-N		chebi:15841		pmid	26082772;	;formula	C96H141N25O23
chebi:8778				Ranunculin		TYWXNGXVSZRXNA-NVZSGMJQSA-N	276.240	InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1	C11H16O8	OC[C@H]1O[C@@H](OC[C@H]2OC(=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O	Ranunculin				cas	644-69-9;	;kegg	C08512;	;knapsack	C00001322;	;formula	C11H16O8
chebi:100194				(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[(3-methoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		C35H36N4O4S	ARPJWHDFQDPYLK-VRESAINUSA-N	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCC5=CC(=CC=C5)OC	608.752	InChI=1S/C35H36N4O4S/c1-35(2,3)44(42)39-22-28-19-30(34(41)37-21-24-9-6-13-29(17-24)43-4)38-33(32(28)31(39)14-15-40)27-12-7-11-26(18-27)25-10-5-8-23(16-25)20-36/h5-13,16-19,31,40H,14-15,21-22H2,1-4H3,(H,37,41)/t31-,44-/m1/s1		chebi:18379		lincs	LSM-11571;	;formula	C35H36N4O4S
chebi:97259				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide		430.462	CN(C)C(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2CC3=CC=C(C=C3)C(F)(F)F)O	OUTWOBHUWTVFCP-YDZRNGNQSA-N	C21H29F3N2O4	InChI=1S/C21H29F3N2O4/c1-25(2)20(28)9-17-7-8-18-19(30-17)13-29-12-16(27)11-26(18)10-14-3-5-15(6-4-14)21(22,23)24/h3-6,16-19,27H,7-13H2,1-2H3/t16-,17+,18+,19-/m1/s1				lincs	LSM-8638;	;formula	C21H29F3N2O4
chebi:85205				3-hydroxytetradecanoyl-CoA		3-hydroxytetradecanoyl-coenzyme A	3-hydroxymyristoyl-CoA	C35H62N7O18P3S	OXBHKMHNDGRDCZ-JIFARLPCSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxytetradecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	993.88900	InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t23?,24-,28-,29-,30+,34-/m1/s1	3-hydroxymyristoyl-coenzyme A		chebi:20060	chebi:33184	chebi:85348		pmid	21673922;	;reaxys	11195624;	;formula	C35H62N7O18P3S;	;metacyc	CPD0-1161
chebi:66399				monodictysin C		PIJNYABFKNAKHE-YZKPXJPOSA-N	InChI=1S/C16H20O6/c1-7-4-10(18)13-14(19)12-9(17)5-8(21-3)6-11(12)22-16(13,2)15(7)20/h5-7,10,13,15,17-18,20H,4H2,1-3H3/t7-,10-,13+,15-,16-/m0/s1	C16H20O6	308.32640	(1S,3S,4S,4aS,9aS)-1,4,8-trihydroxy-6-methoxy-3,4a-dimethyl-1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one	[H][C@]12[C@@H](O)C[C@H](C)[C@H](O)[C@@]1(C)Oc1cc(OC)cc(O)c1C2=O		chebi:35618	chebi:35681		reaxys	11058829;	;formula	C16H20O6;	;pmid	17291041
chebi:37928				fluorescein 6-isothiocyanate		Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3ccc(cc23)N=C=S)c1	GTQFZXYECNSNNC-UHFFFAOYSA-N	C21H11NO5S	InChI=1S/C21H11NO5S/c23-12-2-5-15-18(8-12)26-19-9-13(24)3-6-16(19)21(15)17-7-11(22-10-28)1-4-14(17)20(25)27-21/h1-9,23-24H	389.38178	6-FITC	3',6'-dihydroxy-6-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one	F6ITC				formula	C21H11NO5S
chebi:44864				propane-1,3-dithiol		ZJLMKPKYJBQJNH-UHFFFAOYSA-N	trimethylenedithioglycol	InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2	SCCCS	1,3-dimercaptopropane	trimethylene dimercaptan	C3H8S2	1,3-PROPANEDITHIOL	propane-1,3-dithiol	trimethylenedithiol	dithiotrimethyleneglycol	108.22762	1,3-propanedimercaptan		chebi:23853		wikipedia	1\,3-Propanedithiol;	;cas	109-80-8;	;pdbechem	PDT;	;hmdb	HMDB31632;	;formula	C3H8S2;	;beilstein	1071197;	;reaxys	1071197;	;pmid	10956461
chebi:92670				N,N-dimethyl-5-[(4-phenylphenyl)methyl]-1-tetrazolecarboxamide		CN(C)C(=O)N1C(=NN=N1)CC2=CC=C(C=C2)C3=CC=CC=C3	307.350	InChI=1S/C17H17N5O/c1-21(2)17(23)22-16(18-19-20-22)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3	C17H17N5O	GZNIYOXWFCDBBJ-UHFFFAOYSA-N				lincs	LSM-2839;	;formula	C17H17N5O
chebi:117007				2-methyl-3,7-diphenylpyrazolo[1,5-a]pyrimidine		CC1=NN2C(=CC=NC2=C1C3=CC=CC=C3)C4=CC=CC=C4	C19H15N3	285.343	InChI=1S/C19H15N3/c1-14-18(16-10-6-3-7-11-16)19-20-13-12-17(22(19)21-14)15-8-4-2-5-9-15/h2-13H,1H3	ZLFMVTBYEJFZAI-UHFFFAOYSA-N				lincs	LSM-28455;	;formula	C19H15N3
chebi:94898				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		619.815	C32H49N3O7S	ZZWVGKUDLRNMBI-AOHZZOSCSA-N	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H](CCCCO1)C)[C@@H](C)CO)C	InChI=1S/C32H49N3O7S/c1-7-17-34(5)21-31-23(2)20-35(24(3)22-36)32(37)29-19-26(11-16-30(29)42-25(4)10-8-9-18-41-31)33-43(38,39)28-14-12-27(40-6)13-15-28/h11-16,19,23-25,31,33,36H,7-10,17-18,20-22H2,1-6H3/t23-,24+,25+,31-/m1/s1		chebi:24995		lincs	LSM-6117;	;formula	C32H49N3O7S
chebi:90707				20-hydroxylipoxin A4(1-)		JGHYLPPTOXKEKH-HYQAYTNRSA-M	((5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate)-5,6,15,20-tetrahydroxyicosa-7,9,11,13-tetraenoate	C20H31O6	20-hydroxy-lipoxin A4	367.457	InChI=1S/C20H32O6/c21-16-9-5-7-12-17(22)11-6-3-1-2-4-8-13-18(23)19(24)14-10-15-20(25)26/h1-4,6,8,11,13,17-19,21-24H,5,7,9-10,12,14-16H2,(H,25,26)/p-1/b3-1-,4-2+,11-6+,13-8+/t17-,18-,19+/m1/s1	C(/C=C\\C=C\\[C@H](CCCCCO)O)=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)O		chebi:67022	chebi:76307		pmid	15364545	9675028;	;formula	C20H31O6
chebi:50022				p-aminophenylarsonous acid		Nc1ccc(cc1)[As](O)O	C6H8AsNO2	201.05486	VGDHRYHBCTUEPP-UHFFFAOYSA-N	(4-aminophenyl)arsonous acid	InChI=1S/C6H8AsNO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H,8H2		chebi:50020		beilstein	6093659;	;gmelin	406439;	;formula	C6H8AsNO2
chebi:90312				gamma-aminoorcein		484.501	trans-7-amino-2,8-bis(2,4-dihydroxy-6-methylphenyl)-1,9-dimethyl-3H-phenoxazin-3-one	C=12C=C(C(=C(C1N=C3C(O2)=CC(C(=C3C)C4=C(C=C(C=C4O)O)C)=O)C)C=5C(=CC(=CC5C)O)O)N	InChI=1S/C28H24N2O6/c1-11-5-15(31)7-18(33)23(11)25-13(3)27-21(9-17(25)29)36-22-10-20(35)26(14(4)28(22)30-27)24-12(2)6-16(32)8-19(24)34/h5-10,31-34H,29H2,1-4H3	C28H24N2O6	IMYQEAUQRXPUJS-UHFFFAOYSA-N	gamma-Aminoorcein		chebi:3992		cas	1402609-62-4;	;reaxys	101346;	;formula	C28H24N2O6
chebi:99140				(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-14-[(4-methylphenyl)sulfonylamino]-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		AEHXNEHGWHBDEN-ISJBWFOZSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	C28H40N4O6S	InChI=1S/C28H40N4O6S/c1-18(2)29-28(34)32-15-20(4)26(37-7)16-31(6)27(33)24-14-22(10-13-25(24)38-17-21(32)5)30-39(35,36)23-11-8-19(3)9-12-23/h8-14,18,20-21,26,30H,15-17H2,1-7H3,(H,29,34)/t20-,21-,26+/m0/s1	560.708		chebi:24995		lincs	LSM-10519;	;formula	C28H40N4O6S
chebi:37917				3-O-methylfluorescein 6-phosphate		mFP	COc1ccc2c(Oc3cc(OP(O)(O)=O)ccc3C22OC(=O)c3ccccc23)c1	3-OMFP	426.31276	3-O-methylfluorescein phosphate	QWBZNOKUBXSLRE-UHFFFAOYSA-N	InChI=1S/C21H15O8P/c1-26-12-6-8-16-18(10-12)27-19-11-13(29-30(23,24)25)7-9-17(19)21(16)15-5-3-2-4-14(15)20(22)28-21/h2-11H,1H3,(H2,23,24,25)	C21H15O8P	OMFP	6'-methoxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-3'-yl dihydrogen phosphate				formula	C21H15O8P
chebi:92157				octadeca-9,12-dienoic acid		CCCCCC=CCC=CCCCCCCCC(=O)O	OYHQOLUKZRVURQ-UHFFFAOYSA-N	280.446	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)	C18H32O2				lincs	LSM-2181;	;formula	C18H32O2
chebi:89060				Chenodeoxycholic acid 3-sulfate		(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid	[C@H]1(CC[C@@]2([C@]3(CC[C@@]4([C@H](CC[C@]4([C@@]3([C@@H](C[C@@]2(C1)[H])O)[H])[H])[C@@H](CCC(=O)O)C)C)[H])C)OS(=O)(=O)O	Chenodeoxycholic acid 3-sulphate	472.637	C24H40O7S	3-Sulfochenodeoxycholate	InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1	Chenodeoxycholic acid 3a-sulfate	3-Sulfochenodeoxycholic acid	Chenodeoxycholic acid 3a-sulphate	WHMOBEGYTDWMIG-BSWAIDMHSA-N				cas	59132-32-0;	;hmdb	HMDB02586;	;pmid	22664055	16949895	2624466;	;formula	C24H40O7S
chebi:114050				(2R)-2-[(4S,5R)-8-bromo-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)CC3CC3)[C@H](C)CO	C19H29BrN2O4S	InChI=1S/C19H29BrN2O4S/c1-13-9-22(14(2)12-23)27(24,25)19-7-6-16(20)8-17(19)26-18(13)11-21(3)10-15-4-5-15/h6-8,13-15,18,23H,4-5,9-12H2,1-3H3/t13-,14+,18-/m0/s1	461.415	NQKVBKPKEYEFNC-IYOUNJFTSA-N		chebi:35618		lincs	LSM-25482;	;formula	C19H29BrN2O4S
chebi:48145				cyclotetrasiloxane		Cyclotetrasiloxane	184.40312	H8O4Si4	DDJSWKLBKSLAAZ-UHFFFAOYSA-N	1,3,5,7,2,4,6,8-tetroxatetrasilicocane	[H][Si]1([H])O[Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])O1	1,3,5,7,2,4,6,8-tetroxatetrasilocane	InChI=1S/H8O4Si4/c1-5-2-7-4-8-3-6-1/h5-8H2				cas	293-51-6;	;gmelin	746047;	;formula	H8O4Si4
chebi:116791				3-amino-N-tert-butyl-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide		C16H22N4OS	InChI=1S/C16H22N4OS/c1-16(2,3)19-14(21)13-12(17)10-7-9-8-20(4)6-5-11(9)18-15(10)22-13/h7H,5-6,8,17H2,1-4H3,(H,19,21)	CC(C)(C)NC(=O)C1=C(C2=CC3=C(CCN(C3)C)N=C2S1)N	MXAWWWLKTMPTOC-UHFFFAOYSA-N	318.439				lincs	LSM-28243;	;formula	C16H22N4OS
chebi:8121				phosalone		Phosalone	S-[(6-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl phosphorodithioate	Phosphorodithioic acid, S-((6-chloro-2-oxo-3(2H)-benzoxazolyl)methyl) O,O-diethyl ester	C12H15ClNO4PS2	367.81030	InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3	IOUNQDKNJZEDEP-UHFFFAOYSA-N	S-[(6-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl dithiophosphate	CCOP(=S)(OCC)SCn1c2ccc(Cl)cc2oc1=O	3-[O,O-(Diethyldithiophosphoryl)methyl]-6-chlorobenzoxazolinone	Agria 1060 A		chebi:23003		wikipedia	Phosalone;	;beilstein	694650;	;lincs	LSM-25642;	;kegg	C11028;	;hmdb	HMDB41985;	;formula	C12H15ClNO4PS2;	;cas	2310-17-0;	;patent	CA1048929	JP2006213665;	;pmid	15132335	24053362;	;reaxys	694650
chebi:104378				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C29H39N3O4/c1-20-17-32(15-14-22-8-6-5-7-9-22)21(2)19-36-26-13-12-24(30-28(33)23-10-11-23)16-25(26)29(34)31(3)18-27(20)35-4/h5-9,12-13,16,20-21,23,27H,10-11,14-15,17-19H2,1-4H3,(H,30,33)/t20-,21+,27-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4	PRTUIZBAVMDHAZ-PBDKAQRYSA-N	C29H39N3O4	493.639		chebi:24995		lincs	LSM-15742;	;formula	C29H39N3O4
chebi:6758		chebi:165567		mephobarbital		N-methylphenobarbital	Mephobarbitone	246.26190	methylphenobarbitalum	ALARQZQTBTVLJV-UHFFFAOYSA-N	CCC1(C(=O)NC(=O)N(C)C1=O)c1ccccc1	methylphenobarbital	Mebaral	5-Ethyl-1-methyl-5-phenyl-pyrimidine-2,4,6-trione	C13H14N2O3	5-ethyl-1-methyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione	InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)	5-ethyl-1-methyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione	Mephobarbital	5-ethyl-1-methyl-5-phenylbarbituric acid	1-methylphenobarbital	metilfenobarbital				wikipedia	Methylphenobarbital;	;beilstein	256144;	;kegg	D00700	C07829;	;hmdb	HMDB14987;	;formula	C13H14N2O3;	;gmelin	282754;	;cas	115-38-8;	;drugbank	DB00849;	;pmid	2083148	3298402	553327	3654008	1455071	6094812	12873507	22342565	2249375;	;reaxys	256144
chebi:46894				2-imino-7-methyl-1,2,3,7-tetrahydro-6H-purin-6-one		Cn1cnc2[nH]c(=N)[nH]c(=O)c12	C6H7N5O	2-imino-7-methyl-1,2,3,7-tetrahydro-6H-purin-6-one	165.15288	InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)	FZWGECJQACGGTI-UHFFFAOYSA-N		chebi:2274		beilstein	1110391;	;reaxys	1110391;	;formula	C6H7N5O
chebi:29668				Pulvomycin		Pulvomycin	C47H66O13	839.021	CO[C@H]1[C@@H](C)O[C@@H](OC(C)C(O)\\C=C\\C=C\\C=C\\C(=O)C(C)C(O)C(C)C2C\\C=C\\C=C\\C=C\\C(O)C(=O)\\C(C)=C\\C=C\\C(C)=C\\C(O)\\C(C)=C/CC(=O)O2)[C@H](OC)[C@H]1O	InChI=1S/C47H66O13/c1-29-20-19-21-31(3)42(53)38(50)24-17-11-10-12-18-25-40(60-41(52)27-26-30(2)39(51)28-29)33(5)43(54)32(4)36(48)22-15-13-14-16-23-37(49)34(6)58-47-46(57-9)44(55)45(56-8)35(7)59-47/h10-24,26,28,32-35,37-40,43-47,49-51,54-55H,25,27H2,1-9H3/b11-10+,14-13+,18-12+,20-19+,22-15+,23-16+,24-17+,29-28+,30-26-,31-21+/t32?,33?,34?,35-,37?,38?,39?,40?,43?,44+,45+,46-,47-/m1/s1	FXSFWUNCIOIMAC-YHQXOMPPSA-N		chebi:25106		cas	11006-66-9;	;kegg	C12070;	;knapsack	C00018708;	;formula	C47H66O13
chebi:38576				triazamate		C13H22N4O3S	CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C	ethyl {[3-tert-butyl-1-(dimethylcarbamoyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetate	Triazuron	InChI=1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3	NKNFWVNSBIXGLL-UHFFFAOYSA-N	314.40400		chebi:35683	chebi:23990		cas	112143-82-5;	;kegg	C18770;	;formula	C13H22N4O3S
chebi:121704				2-[(3-butan-2-yl-4-oxo-2-quinazolinyl)thio]propanenitrile		C15H17N3OS	XQKDWOZTCSCTKC-UHFFFAOYSA-N	287.382	InChI=1S/C15H17N3OS/c1-4-10(2)18-14(19)12-7-5-6-8-13(12)17-15(18)20-11(3)9-16/h5-8,10-11H,4H2,1-3H3	CCC(C)N1C(=O)C2=CC=CC=C2N=C1SC(C)C#N				lincs	LSM-33147;	;formula	C15H17N3OS
chebi:98732				4-methoxy-N-[(5R,6R,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C28H37N3O7	527.610	InChI=1S/C28H37N3O7/c1-18-14-31(26(32)17-35-4)19(2)16-38-24-13-21(29-27(33)20-7-10-22(36-5)11-8-20)9-12-23(24)28(34)30(3)15-25(18)37-6/h7-13,18-19,25H,14-17H2,1-6H3,(H,29,33)/t18-,19+,25+/m1/s1	YQOYUVQVCGNRJC-WYEJZRMESA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC		chebi:24995		lincs	LSM-10111;	;formula	C28H37N3O7
chebi:94573				N-(3-methoxy-5-methyl-2-pyrazinyl)-2-[4-(1,3,4-oxadiazol-2-yl)phenyl]-3-pyridinesulfonamide		FJHHZXWJVIEFGJ-UHFFFAOYSA-N	424.435	CC1=CN=C(C(=N1)OC)NS(=O)(=O)C2=C(N=CC=C2)C3=CC=C(C=C3)C4=NN=CO4	InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25)	C19H16N6O4S				lincs	LSM-5453;	;formula	C19H16N6O4S
chebi:129997				1-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F	IGYTWTPNUQKVPY-YTNVWYNJSA-N	679.771	C34H48F3N5O6	InChI=1S/C34H48F3N5O6/c1-21(2)38-32(45)39-27-14-15-29-28(17-27)31(44)42(23(4)20-43)18-22(3)30(47-16-8-7-9-24(5)48-29)19-41(6)33(46)40-26-12-10-25(11-13-26)34(35,36)37/h10-15,17,21-24,30,43H,7-9,16,18-20H2,1-6H3,(H,40,46)(H2,38,39,45)/t22-,23+,24+,30-/m0/s1		chebi:24995		lincs	LSM-41548;	;formula	C34H48F3N5O6
chebi:62822				4-nitrobenzyl bromide		alpha-Bromo-p-nitrotoluene	p-(Bromomethyl)nitrobenzene	InChI=1S/C7H6BrNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2	4-(Bromomethyl)nitrobenzene	216.03200	Nitrobenzyl bromide	alpha-Bromoparanitrotoluene	p-Nitrobenzyl bromide	VOLRSQPSJGXRNJ-UHFFFAOYSA-N	1-(bromomethyl)-4-nitrobenzene	[O-][N+](=O)c1ccc(CBr)cc1	C7H6BrNO2	alpha-Bromo-4-nitrotoluene				cas	100-11-8;	;patent	WO2010052536;	;pmid	19739607	2282796	6530466	20092329	9565311	14505719	19928804	7190617	20940038;	;formula	C7H6BrNO2;	;reaxys	742796
chebi:22629				arsenate ion		arsenate anions	arsenate	arsenate ions				formula	
chebi:84074				[4)-beta-D-ManpNAcA-(1->4)-alpha-L-FucpNAc-(1->3)-beta-D-FucpNAc-(1->]n		(C24H37N3O14)n	[4)-beta-D-ManNAcA-(1->4)-alpha-L-FucNAc-(1->3)-beta-D-FucNAc-(1->]n		chebi:83895		pmid	25245803;	;formula	(C24H37N3O14)n
chebi:98745				LSM-10124		InChI=1S/C28H32N4O4/c1-3-14-31-23-16-32-22(12-11-20(28(32)35)19-9-4-5-10-24(19)36-2)26(31)25(21(23)17-33)27(34)30-15-18-8-6-7-13-29-18/h4-13,21,23,25-26,33H,3,14-17H2,1-2H3,(H,30,34)/t21-,23-,25+,26+/m1/s1	HGCDJUDEQZLPFK-KUSCKROYSA-N	CCCN1[C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4OC)[C@H]1[C@H]([C@@H]2CO)C(=O)NCC5=CC=CC=N5	488.579	C28H32N4O4				lincs	LSM-10124;	;formula	C28H32N4O4
chebi:131051				(6R,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C28H29FN2O3	InChI=1S/C28H29FN2O3/c29-23-14-12-22(13-15-23)28(34)30-16-24-27(25(18-32)31(24)26(33)17-30)21-10-8-20(9-11-21)7-3-6-19-4-1-2-5-19/h8-15,19,24-25,27,32H,1-2,4-6,16-18H2/t24-,25+,27+/m0/s1	460.541	C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F	XFRFIHVPRYILDM-ZWEKWIFMSA-N				lincs	LSM-42599;	;formula	C28H29FN2O3
chebi:65303				phosphatidylcholine 30:0		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC 30:0	GPCho(30:0)	phosphatidylcholine(30:0)	PC(30:0)	C38H76NO8P		chebi:57643		formula	C38H76NO8P
chebi:80437				Pelargonidin 3-O-sophoroside		OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C27H30O15/c28-8-17-19(33)21(35)23(37)26(40-17)42-25-22(36)20(34)18(9-29)41-27(25)39-16-7-13-14(32)5-12(31)6-15(13)38-24(16)10-1-3-11(30)4-2-10/h1-7,17-23,25-29,33-37H,8-9H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1	595.52600	HASVPNDDKSXPGU-WGNLCONDSA-O	C27H31O15		chebi:71583		kegg	C16305;	;formula	C27H31O15
chebi:85937				(2S)-2-hydroxytetradecanoic acid		(S)-alpha-hydroxymyristic acid	(2S)-2-hydroxymyristic acid	JYZJYKOZGGEXSX-ZDUSSCGKSA-N	(S)-2-hydroxymyristic acid	CCCCCCCCCCCC[C@H](O)C(O)=O	InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m0/s1	244.37030	(S)-2-hydroxytetradecanoic acid	C14H28O3	(2S)-2-hydroxytetradecanoic acid	(S)-alpha-hydroxytetradecanoic acid		chebi:59270		kegg	C13790;	;reaxys	22358481;	;formula	C14H28O3;	;lipid_maps_instance	LMFA01050001
chebi:69575				Calyxin H		InChI=1S/C35H34O7/c1-42-32-22-31(40)33(35(41)34(32)30(39)21-13-24-11-17-27(37)18-12-24)29(25-14-19-28(38)20-15-25)9-5-8-26(36)16-10-23-6-3-2-4-7-23/h2-7,9,11-15,17-22,26,29,36-38,40-41H,8,10,16H2,1H3/b9-5+,21-13+/t26-,29+/m1/s1	VIHJUBYCOAJPQW-ZMWVNLCDSA-N	(E)-1-[2,4-dihydroxy-3-[(E,1S,5S)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-2-enyl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one	COc1cc(O)c([C@@H](\\C=C\\C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)\\C=C\\c1ccc(O)cc1	C35H34O7	566.64030				pmid	21942765;	;formula	C35H34O7
chebi:67447				ananolignan J		(5R,6S,7R,8R)-5-acetoxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl 2-methylbutanoate	CTOBKBWNSSDQMA-BTZGXSAMSA-N	InChI=1S/C30H38O10/c1-10-14(2)30(32)40-25-16(4)15(3)24(39-17(5)31)18-11-20(33-6)26(34-7)28(35-8)22(18)23-19(25)12-21-27(29(23)36-9)38-13-37-21/h11-12,14-16,24-25H,10,13H2,1-9H3/t14?,15-,16+,24+,25+/m0/s1	C30H38O10	558.61670	CCC(C)C(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2-c2c1cc1OCOc1c2OC		chebi:35618	chebi:47622		pmid	21381710;	;formula	C30H38O10;	;reaxys	21534265
chebi:86697				lignin cw compound-168		InChI=1S/C18H20O6/c1-22-15-8-5-13(9-16(15)23-2)18(21)17(11-20)24-14-6-3-12(10-19)4-7-14/h3-10,17-18,20-21H,11H2,1-2H3	332.12598835999995	KDROCXKQEBZCRM-UHFFFAOYSA-N	C18H20O6	COC=1C=CC(=CC1OC)C(C(CO)OC2=CC=C(C=C2)C=O)O				formula	C18H20O6
chebi:125856				(6R,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C21H22BrN3O4/c1-29-16-8-6-15(7-9-16)23-21(28)24-10-17-20(13-2-4-14(22)5-3-13)18(12-26)25(17)19(27)11-24/h2-9,17-18,20,26H,10-12H2,1H3,(H,23,28)/t17-,18-,20+/m0/s1	C21H22BrN3O4	460.321	COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br	MDIYKUMEFYKWKI-CMKODMSKSA-N				lincs	LSM-37423;	;formula	C21H22BrN3O4
chebi:126500				(2R)-2-[(4S,5R)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C28H33FN2O4S	512.638	InChI=1S/C28H33FN2O4S/c1-20-16-31(21(2)19-32)36(33,34)28-13-12-24(23-9-5-4-6-10-23)15-26(28)35-27(20)18-30(3)17-22-8-7-11-25(29)14-22/h4-15,20-21,27,32H,16-19H2,1-3H3/t20-,21+,27-/m0/s1	PQKQYADLQUPHGU-ISCCLHIJSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3)O[C@H]1CN(C)CC4=CC(=CC=C4)F)[C@H](C)CO				lincs	LSM-38064;	;formula	C28H33FN2O4S
chebi:111602				N-[[(2S,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		InChI=1S/C22H33N5O5S/c1-15-10-27(16(2)13-28)22(29)17-8-7-9-18(24(3)4)21(17)32-19(15)11-26(6)33(30,31)20-12-25(5)14-23-20/h7-9,12,14-16,19,28H,10-11,13H2,1-6H3/t15-,16-,19-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO	C22H33N5O5S	NFFRJINEVFDSRM-GPMSIDNRSA-N	479.595		chebi:23665		lincs	LSM-23016;	;formula	C22H33N5O5S
chebi:86611				dihydrodiconiferyl alcohol		COC1=CC(CCCO)=CC(C=2C=C(CCCO)C=C(C2O)OC)=C1O	InChI=1S/C20H26O6/c1-25-17-11-13(5-3-7-21)9-15(19(17)23)16-10-14(6-4-8-22)12-18(26-2)20(16)24/h9-12,21-24H,3-8H2,1-2H3	C20H26O6	WWCXWQKUYMDYSQ-UHFFFAOYSA-N	362.172938552				formula	C20H26O6
chebi:9190				Solasodine		InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1	KWVISVAMQJWJSZ-VKROHFNGSA-N	C27H43NO2	413.637	Solasodine	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CN1				cas	126-17-0;	;kegg	C10822;	;knapsack	C00002264;	;formula	C27H43NO2
chebi:3089				biapenem		(4R,5S,6S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylthio)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate	MRMBZHPJVKCOMA-YJFSRANCSA-N	350.39398	C15H18N4O4S	(6S)-2-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-1beta-methyl-2,3-didehydro-1-carbapenam-3-carboxylate	InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/t7-,8-,10-,11-/m1/s1	Biapenem	[H][C@]12[C@@H](C)C(SC3Cn4cnc[n+]4C3)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O		chebi:16385	chebi:46633		beilstein	5835582	7394875;	;cas	120410-24-4;	;kegg	C11268	D01057;	;formula	C15H18N4O4S
chebi:27819		chebi:23327	chebi:3735		clavaldehyde		C8H7NO5	(3R,5R)-clavulanate-9-aldehyde	NABDJFSYSZIMMH-PBFISZAISA-N	InChI=1S/C8H7NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1-2,6-7H,3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1	OC(=O)[C@@H]1N2[C@@H](CC2=O)O\\C1=C/C=O	(3R,5R)-clavulanic acid-9-aldehyde	197.14490	(2R,3Z,5R)-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	Clavulanate-9-aldehyde		chebi:51688	chebi:35871	chebi:35627		kegg	C06661;	;pmid	12426344	17279617	19941870;	;formula	C8H7NO5;	;metacyc	CPD-9260
chebi:132240				ethylenediaminediacetic acid		Ethylenediamine-N,N'-di(acetic acid)	176.171	N,N'-Ethylenediglycine	C6H12N2O4	N(CC(O)=O)CCNCC(O)=O	2,2'-(ethane-1,2-diyldiazanediyl)diacetic acid	N,N'-Ethylenediaminediacetic acid	IFQUWYZCAGRUJN-UHFFFAOYSA-N	ethylenediamine-N,N'-diacetic acid	EDDA	1,2-Bis(carboxymethylamino)ethane	((2-[(Carboxymethyl)amino]ethyl)amino)acetic acid	InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)		chebi:36164	chebi:60892		cas	5657-17-0;	;metacyc	CPD-18915;	;pmid	25561916	11157232	27110232	25516099;	;formula	C6H12N2O4;	;reaxys	1778355
chebi:4944				Eurycomalactone		InChI=1S/C19H24O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-9,12-16,22-23H,6H2,1-4H3/t8-,9+,12-,13+,14-,15-,16-,18+,19+/m1/s1	OGHYZHNTIINXEO-MGBQOKOWSA-N	348.391	Eurycomalactone	C[C@H]1[C@H]2OC(=O)[C@@H]1[C@@]1(C)[C@H]([C@H]2O)[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2CC1=O	C19H24O6		chebi:26766		cas	23062-24-0;	;kegg	C08759;	;knapsack	C00003709;	;formula	C19H24O6
chebi:96949				1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)[C@@H](C)CO	C28H43N7O4	541.687	InChI=1S/C28H43N7O4/c1-21-17-34(22(2)19-36)27(37)8-7-15-35-25(16-29-31-35)20-39-26(21)18-32(3)28(38)30-23-9-11-24(12-10-23)33-13-5-4-6-14-33/h9-12,16,21-22,26,36H,4-8,13-15,17-20H2,1-3H3,(H,30,38)/t21-,22-,26+/m0/s1	WJAIMBKFVIKGAD-AOJNWGRGSA-N		chebi:24995		lincs	LSM-8328;	;formula	C28H43N7O4
chebi:16606		chebi:7249	chebi:21678	chebi:12589		N-benzoyl-4-hydroxyanthranilic acid		OC(=O)c1ccc(O)cc1NC(=O)c1ccccc1	2-benzamido-4-hydroxybenzoic acid	C14H11NO4	257.24148	2-(benzoylamino)-4-hydroxybenzoic acid	InChI=1S/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)	N-Benzoyl-4-hydroxyanthranilate	OZOUTQJDMGSCPN-UHFFFAOYSA-N		chebi:48470		beilstein	3354920;	;cas	85915-70-4;	;kegg	C04207;	;formula	C14H11NO4
chebi:47786		chebi:13583	chebi:770	chebi:19161		16-oxo steroid		16-Oxosteroid	16-oxo steroids	16-oxosteroids	16-oxosteroid		chebi:35789		kegg	C01986;	;formula	
chebi:71726				phosphatidylethanolamine 36:0 zwitterion		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	PE 36:0	PE(36:0)	C41H82NO8P	phosphatidylethanolamine(36:0)		chebi:64612		formula	C41H82NO8P
chebi:125999				[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone		420.545	COC1=CC=CC=C1C2=CC3=C(C=C2)N[C@@H]([C@H]4[C@@H]3N(CC4)C(=O)C5CCCCC5)CO	InChI=1S/C26H32N2O3/c1-31-24-10-6-5-9-19(24)18-11-12-22-21(15-18)25-20(23(16-29)27-22)13-14-28(25)26(30)17-7-3-2-4-8-17/h5-6,9-12,15,17,20,23,25,27,29H,2-4,7-8,13-14,16H2,1H3/t20-,23+,25-/m0/s1	C26H32N2O3	CYCCLRLTJGJAOG-ZWSUVBHBSA-N				lincs	LSM-37566;	;formula	C26H32N2O3
chebi:63999				15-deoxy-Delta(12,14)-prostaglandin D2		C20H30O3	CCCCC\\C=C\\C=C1\\C=C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O	9S-hydroxy-11-oxo-5Z,12E,14E-prostatrienoic acid	15-deoxy-delta-12,14-PGD2	InChI=1S/C20H30O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,12,15-16,18-19,21H,2-5,8,11,13-14H2,1H3,(H,22,23)/b9-6+,10-7-,17-12-/t18-,19+/m1/s1	15-deoxy-delta-12,14-prostaglandin D2	WPAYHTRLEHKDHP-UBEAGDKLSA-N	318.45040	(5Z,9alpha,12Z,14E)-9-hydroxyprosta-5,10,12,14-tetraen-1-oic acid	15d-PGD2		chebi:26337		formula	C20H30O3;	;lipid_maps_instance	LMFA03010051
chebi:63255				3-oxo-5,6-dehydrosuberyl-CoA(5-)		InChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-5/t17-,22-,23-,24+,28-/m1/s1	[H]C(CC([O-])=O)=C([H])CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	IFFFDKYRRUVOFP-NOQDIWQESA-I	3-oxo-5,6-didehydrosuberyl-CoA	3-oxo-5,6-dehydrosuberyl-CoA pentaanion	C29H39N7O20P3S	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-oxo-5,6-dehydro-7-carboxylatoheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	930.64100				formula	C29H39N7O20P3S
chebi:98473				N-[(4R,7S,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2,2,2-trifluoroethanesulfonamide		InChI=1S/C26H40F3N3O5S/c1-18-13-32(14-20-8-6-5-7-9-20)19(2)16-37-23-11-10-21(30-38(34,35)17-26(27,28)29)12-22(23)25(33)31(3)15-24(18)36-4/h10-12,18-20,24,30H,5-9,13-17H2,1-4H3/t18-,19+,24+/m0/s1	C26H40F3N3O5S	IQLGILJFFYEPBE-XLNZFTOWSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3	563.675		chebi:24995		lincs	LSM-9852;	;formula	C26H40F3N3O5S
chebi:70910				N-docosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		InChI=1S/C44H89N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-44(48)45-42(40-52-53(49,50)51-39-38-46(4,5)6)43(47)36-33-30-27-24-22-23-26-29-32-35-41(2)3/h33,36,41-43,47H,7-32,34-35,37-40H2,1-6H3,(H-,45,48,49,50)/b36-33+/t42-,43+/m0/s1	C44H89N2O6P	RPNHAFAVDGKYBE-IRZMMJPMSA-N	773.16100	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C		chebi:70775		formula	C44H89N2O6P
chebi:59021				7,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinoline		InChI=1S/C10H11Cl2N/c1-13-5-4-7-2-3-9(11)10(12)8(7)6-13/h2-3H,4-6H2,1H3	7,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinoline	CKQGPXVHWWVFPA-UHFFFAOYSA-N	216.10700	C10H11Cl2N	CN1CCc2ccc(Cl)c(Cl)c2C1				formula	C10H11Cl2N
chebi:83445				2-isopropyl-6-methyl-4-pyrimidinone		AJPIUNPJBFBUKK-UHFFFAOYSA-N	InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)	C8H12N2O	6-methyl-2-(propan-2-yl)pyrimidin-4(1H)-one	152.19370	CC(C)c1nc(=O)cc(C)[nH]1	pyrimidinol				reaxys	13387839;	;formula	C8H12N2O
chebi:110728				N-[(5S,6R,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		501.591	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3F	InChI=1S/C27H36FN3O5/c1-18-13-31(14-20-8-6-7-9-23(20)28)19(2)16-36-24-12-21(29-26(32)17-34-4)10-11-22(24)27(33)30(3)15-25(18)35-5/h6-12,18-19,25H,13-17H2,1-5H3,(H,29,32)/t18-,19-,25-/m1/s1	C27H36FN3O5	PGMRKFIOHDIEMF-MPCDZSKCSA-N		chebi:24995		lincs	LSM-22172;	;formula	C27H36FN3O5
chebi:22495				aminobenzoic acid		C7H7NO2	Aminobenzoesaeure	aminobenzoic acid		chebi:33856	chebi:22723		formula	C7H7NO2
chebi:119251				LSM-30700		519.608	InChI=1S/C30H34FN3O4/c1-20-16-34(21(2)18-35)29(36)27-14-7-6-13-26(27)25-12-5-4-9-22(25)19-38-28(20)17-33(3)30(37)32-24-11-8-10-23(31)15-24/h4-15,20-21,28,35H,16-19H2,1-3H3,(H,32,37)/t20-,21-,28-/m0/s1	HMFLWOKWXXLBBI-CZBREUMFSA-N	C30H34FN3O4	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)F)[C@@H](C)CO				lincs	LSM-30700;	;formula	C30H34FN3O4
chebi:39283				cycloprothrin		LSFUGNKKPMBOMG-UHFFFAOYSA-N	cyano(3-phenoxyphenyl)methyl 2,2-dichloro-1-phenylcyclopropanecarboxylate	C26H21Cl2NO4	ClC1(Cl)CC1(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccccc1	InChI=1S/C24H17Cl2NO3/c25-24(26)16-23(24,18-9-3-1-4-10-18)22(28)30-21(15-27)17-8-7-13-20(14-17)29-19-11-5-2-6-12-19/h1-14,21H,16H2	(RS)-alpha-Cyano-3-phenoxybenzyl (RS)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropanecarboxylate	438.30212		chebi:35618	chebi:50351	chebi:18379		cas	63935-38-6;	;beilstein	8356932;	;kegg	C18409;	;pmid	18072265;	;formula	C26H21Cl2NO4
chebi:63643				(S)-2-(4-(2-bromoacetamido)benzyl)-DOTA		OC(=O)CN1CCN(CCN(CC(O)=O)[C@H](CN(CC1)CC(O)=O)Cc1ccc(NC(=O)CBr)cc1)CC(O)=O	InChI=1S/C25H36BrN5O9/c26-12-21(32)27-19-3-1-18(2-4-19)11-20-13-30(16-24(37)38)8-7-28(14-22(33)34)5-6-29(15-23(35)36)9-10-31(20)17-25(39)40/h1-4,20H,5-17H2,(H,27,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)/t20-/m0/s1	630.48500	AOBVUTGWKRRSRO-FQEVSTJZSA-N	C25H36BrN5O9	(S)-2-(4-(2-bromo-acetamido)benzyl)-DOTA	(S)BAD		chebi:35742		pmid	14653738;	;formula	C25H36BrN5O9;	;reaxys	9603149
chebi:82566				Ethyl tellurac		InChI=1S/4C5H11NS2.Te/c4*1-3-6(4-2)5(7)8;/h4*3-4H2,1-2H3,(H,7,8);/q;;;;+4/p-4	720.68000	[Te+4].CCN(CC)C([S-])=S.CCN(CC)C([S-])=S.CCN(CC)C([S-])=S.CCN(CC)C([S-])=S	C20H40N4S8Te	NIOPGADRXCTGRC-UHFFFAOYSA-J				cas	20941-65-5;	;kegg	C19570;	;formula	C20H40N4S8Te
chebi:83900				UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamate(4-)		875.57870	OJZCATPXPWFLHF-HPUCEMLMSA-J	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC([O-])=O)C([O-])=O	UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamate	C28H39N5O23P2	InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/p-4/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1		chebi:57968		metacyc	UDP-AA-GLUTAMATE;	;formula	C28H39N5O23P2
chebi:370252				xylitol 5-phosphate(2-)		OC[C@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O	xylitol 5-phosphate	5-O-phosphonato-D-xylitol	D-xylitol 5-phosphate	230.10980	InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5+/m0/s1	VJDOAZKNBQCAGE-VPENINKCSA-L	C5H11O8P				beilstein	3673341;	;formula	C5H11O8P
chebi:23505				cystathionines		cystathionines		chebi:24610		kegg	C00542;	;formula	
chebi:29790				(hydridodioxido)oxidocarbon(.)		61.01684	(dioxidanido)oxidocarbon(.)	CHO3	PCHWFRYSQGPDFR-UHFFFAOYSA-N	HOOCO(.)	(hydridodioxido)oxidocarbon(.)	InChI=1S/CHO3/c2-1-4-3/h3H	[H]OO[C]=O	OCOOH(.)				formula	CHO3
chebi:53122				6-O-[alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]-1-phosphatidyl-1D-myo-inositol		6-O-[alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]-1-phosphatidyl-1D-myo-inositols	6-O-[alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl]-1-O-phosphatidyl-1D-myo-inositol	C23H38NO22PR2	711.51510	N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(=O)OCC(COC([*])=O)OC([*])=O		chebi:52572		formula	C23H38NO22PR2
chebi:104462				1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		FHXMSJACTAYBFY-WZOHSFFVSA-N	C27H39N5O4	497.631	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C	InChI=1S/C27H39N5O4/c1-6-12-29-27(34)30-21-10-11-24-23(14-21)26(33)31(4)17-25(35-5)19(2)15-32(20(3)18-36-24)16-22-9-7-8-13-28-22/h7-11,13-14,19-20,25H,6,12,15-18H2,1-5H3,(H2,29,30,34)/t19-,20+,25+/m0/s1		chebi:24995		lincs	LSM-15826;	;formula	C27H39N5O4
chebi:106022				1-ethyl-3-(2-furanylmethylideneamino)thiourea		InChI=1S/C8H11N3OS/c1-2-9-8(13)11-10-6-7-4-3-5-12-7/h3-6H,2H2,1H3,(H2,9,11,13)	197.259	CCNC(=S)NN=CC1=CC=CO1	C8H11N3OS	SRSVSAGXHKFOOZ-UHFFFAOYSA-N				lincs	LSM-17383;	;formula	C8H11N3OS
chebi:114307				2-methyl-3-(phenylthio)pyrazine		InChI=1S/C11H10N2S/c1-9-11(13-8-7-12-9)14-10-5-3-2-4-6-10/h2-8H,1H3	VTUFUZBJQBYXKY-UHFFFAOYSA-N	202.277	C11H10N2S	CC1=NC=CN=C1SC2=CC=CC=C2		chebi:35683		lincs	LSM-25767;	;formula	C11H10N2S
chebi:70163				Wewakazole		C59H72N12O12	InChI=1S/C59H72N12O12/c1-7-33(4)47-55-65-40(31-82-55)49(73)61-34(5)57(78)71-26-16-23-44(71)59(80)70-25-14-21-42(70)51(75)60-29-45(72)66-46(32(2)3)56-68-48(35(6)83-56)53(77)62-38(27-36-17-10-8-11-18-36)54-64-41(30-81-54)50(74)63-39(28-37-19-12-9-13-20-37)58(79)69-24-15-22-43(69)52(76)67-47/h8-13,17-20,30-34,38-39,42-44,46-47H,7,14-16,21-29H2,1-6H3,(H,60,75)(H,61,73)(H,62,77)(H,63,74)(H,66,72)(H,67,76)/t33-,34-,38-,39-,42-,43-,44-,46-,47-/m0/s1	CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2nc(oc2C)[C@@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)c2coc1n2)C(C)C	LRFQMOZAQWOOPZ-IBFZZIGPSA-N	1141.27620		chebi:23449		pmid	21155594;	;formula	C59H72N12O12
chebi:105285				N-(3-methoxyphenyl)-4-(1-oxopropylamino)benzamide		C17H18N2O3	InChI=1S/C17H18N2O3/c1-3-16(20)18-13-9-7-12(8-10-13)17(21)19-14-5-4-6-15(11-14)22-2/h4-11H,3H2,1-2H3,(H,18,20)(H,19,21)	FHDHTGFNDRKSRI-UHFFFAOYSA-N	298.337	CCC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC(=CC=C2)OC		chebi:22702		lincs	LSM-16648;	;formula	C17H18N2O3
chebi:51970				DY-680		C36H46N2O6S	2-{3-[4-tert-butyl-7-(diethylamino)-2H-chromen-2-ylidene]prop-1-en-1-yl}-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate	MKFSAJGTFVVEDX-UHFFFAOYSA-N	2-{3-[4-tert-butyl-7-(diethylamino)chromenium-2-yl]prop-2-en-1-ylidene}-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate	[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O	InChI=1S/C36H46N2O6S/c1-8-37(9-2)25-17-19-28-29(35(3,4)5)23-26(44-32(28)22-25)14-13-15-33-36(6,7)30-24-27(45(41,42)43)18-20-31(30)38(33)21-12-10-11-16-34(39)40/h13-15,17-20,22-24H,8-12,16,21H2,1-7H3,(H-,39,40,41,42,43)	634.82632				formula	C36H46N2O6S
chebi:32786				tyrosinium		tyrosine cation	1-carboxy-2-(4-hydroxyphenyl)ethanaminium	tyrosinium	C9H12NO3	[NH3+]C(Cc1ccc(O)cc1)C(O)=O	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1	OUYCCCASQSFEME-UHFFFAOYSA-O	182.19652				formula	C9H12NO3
chebi:109780				4-amino-7,8,9,10-tetrahydro-6H-pyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile		227.266	ZJKJCMVEAVZAGT-UHFFFAOYSA-N	C1CCC2=C(C3=C(N2CC1)C(=NC=N3)N)C#N	InChI=1S/C12H13N5/c13-6-8-9-4-2-1-3-5-17(9)11-10(8)15-7-16-12(11)14/h7H,1-5H2,(H2,14,15,16)	C12H13N5				lincs	LSM-21208;	;formula	C12H13N5
chebi:15860		chebi:12519	chebi:7316	chebi:21767		N-methylhexanamide		N-methylcaproamide	129.20014	CCCCCC(=O)NC	N-methylhexanamide	N-Methylhexanamide	C7H15NO	InChI=1S/C7H15NO/c1-3-4-5-6-7(9)8-2/h3-6H2,1-2H3,(H,8,9)	RSPBQSYWXAROOO-UHFFFAOYSA-N		chebi:29348		kegg	C02722;	;formula	C7H15NO
chebi:94533				chrysene-1,4-dione		InChI=1S/C18H10O2/c19-16-9-10-17(20)18-14-6-5-11-3-1-2-4-12(11)13(14)7-8-15(16)18/h1-10H	C18H10O2	UORKIKBNUWJNJF-UHFFFAOYSA-N	258.271	C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C(=O)C=CC4=O				lincs	LSM-5357;	;formula	C18H10O2
chebi:128504				(1R,5S)-7-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide		C1[C@@H]2C([C@@H](N2C(=O)NC3=CC(=CC=C3)F)CN1)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	C25H21FN4O	InChI=1S/C25H21FN4O/c26-20-5-2-6-21(12-20)29-25(31)30-22-14-28-15-23(30)24(22)18-9-7-17(8-10-18)19-4-1-3-16(11-19)13-27/h1-12,22-24,28H,14-15H2,(H,29,31)/t22-,23+,24?	412.460	ZMTUURPSCGUFNJ-VSGJHWFKSA-N		chebi:18379		lincs	LSM-40058;	;formula	C25H21FN4O
chebi:128991				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methylbenzenesulfonamide		CRQBJZYLFKMVFS-BOSRLCDASA-N	551.699	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C30H37N3O5S/c1-21-10-13-26(14-11-21)39(36,37)31-25-12-15-28-27(16-25)30(35)33(23(3)20-34)17-22(2)29(38-28)19-32(4)18-24-8-6-5-7-9-24/h5-16,22-23,29,31,34H,17-20H2,1-4H3/t22-,23-,29-/m0/s1	C30H37N3O5S		chebi:35358		lincs	LSM-40543;	;formula	C30H37N3O5S
chebi:17088		chebi:13726	chebi:22224	chebi:2460		monoacyl-sn-glycerol 3-phosphate		acyl-sn-glycerol 3-phosphate	acyl-sn-glycerol 3-phosphates	Acyl-sn-glycerol 3-phosphate		chebi:16961		kegg	C03849;	;formula	
chebi:96324				LSM-7703		CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3CCOCC3)C)[C@H](C)CO	WESXQGCLCDUYEJ-CBGDNZLLSA-N	C24H35N3O5	445.553	InChI=1S/C24H35N3O5/c1-5-6-18-11-20-22(25-12-18)32-21(16(2)13-27(24(20)30)17(3)15-28)14-26(4)23(29)19-7-9-31-10-8-19/h5-6,11-12,16-17,19,21,28H,7-10,13-15H2,1-4H3/t16-,17-,21-/m1/s1		chebi:35618		lincs	LSM-7703;	;formula	C24H35N3O5
chebi:83644				1-[4-(4-chlorophenyl)thiazol-2-yl]-2-(propan-2-ylidene)hydrazine		WVNNKWMXNNPTIF-UHFFFAOYSA-N	C12H12ClN3S	4-(4-chlorophenyl)-2-(2-isopropylidenehydrazino)-1,3-thiazole	InChI=1S/C12H12ClN3S/c1-8(2)15-16-12-14-11(7-17-12)9-3-5-10(13)6-4-9/h3-7H,1-2H3,(H,14,16)	CC(C)=NNc1nc(cs1)-c1ccc(Cl)cc1	4-(4-chlorophenyl)-2-[2-(propan-2-ylidene)hydrazino]-1,3-thiazole	265.76200				reaxys	14037511;	;formula	C12H12ClN3S;	;pmid	24513187
chebi:70723				reversine		InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)	ZFLJHSQHILSNCM-UHFFFAOYSA-N	393.48540	C21H27N7O	C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2[nH]cnc12	N(6)-cyclohexyl-N(2)-[4-(morpholin-4-yl)phenyl]-9H-purine-2,6-diamine	2-(4-morpholinoanilino)-6-cyclohexylaminopurine				wikipedia	Reversine;	;lincs	LSM-5842;	;formula	C21H27N7O;	;cas	656820-32-5;	;reaxys	9591952;	;pmid	17982654	17566101	16033270	19947906	22592527	17258475	22821411	14719906	17490611	20103988	22283874	22926505	17973295	22615034	22477067	22051168	18483302	20624901
chebi:121502				N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-fluorophenyl)-5-methyl-4-oxazolyl]methylthio]acetamide		CUFPFUHOCYNHNB-UHFFFAOYSA-N	414.452	InChI=1S/C21H19FN2O4S/c1-13-17(24-21(28-13)15-4-2-3-5-16(15)22)10-29-11-20(25)23-9-14-6-7-18-19(8-14)27-12-26-18/h2-8H,9-12H2,1H3,(H,23,25)	CC1=C(N=C(O1)C2=CC=CC=C2F)CSCC(=O)NCC3=CC4=C(C=C3)OCO4	C21H19FN2O4S				lincs	LSM-32945;	;formula	C21H19FN2O4S
chebi:38994				1-anthroic acid		222.23870	InChI=1S/C15H10O2/c16-15(17)13-7-3-6-12-8-10-4-1-2-5-11(10)9-14(12)13/h1-9H,(H,16,17)	C15H10O2	CCFAKBRKTKVJPO-UHFFFAOYSA-N	1-anthracenecarboxylic acid	anthracene-1-carboxylic acid	OC(=O)c1cccc2cc3ccccc3cc12		chebi:38993		cas	607-42-1;	;beilstein	2212362;	;formula	C15H10O2
chebi:100417				2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		C19H26N2O6	C1C[C@H]2[C@@H](COC[C@H](CN2)O)O[C@H]1CC(=O)NCC3=CC4=C(C=C3)OCO4	378.420	InChI=1S/C19H26N2O6/c22-13-8-20-15-3-2-14(27-18(15)10-24-9-13)6-19(23)21-7-12-1-4-16-17(5-12)26-11-25-16/h1,4-5,13-15,18,20,22H,2-3,6-11H2,(H,21,23)/t13-,14+,15-,18+/m0/s1	YFRMSEXFMHDWES-JTOWHCCKSA-N				lincs	LSM-11792;	;formula	C19H26N2O6
chebi:100852				LSM-12226		587.710	IOQJCBWFRPGQBJ-QEGDFHJFSA-N	InChI=1S/C33H41N5O5/c1-23-19-38(24(2)21-39)32(40)29-11-7-6-10-28(29)27-9-5-4-8-25(27)22-43-30(23)20-36(3)33(41)35-26-12-13-34-31(18-26)37-14-16-42-17-15-37/h4-13,18,23-24,30,39H,14-17,19-22H2,1-3H3,(H,34,35,41)/t23-,24+,30+/m1/s1	C33H41N5O5	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC(=NC=C4)N5CCOCC5)[C@@H](C)CO		chebi:23665		lincs	LSM-12226;	;formula	C33H41N5O5
chebi:102611				2-[(2R,4aS,12aS)-5-methyl-8-[(2-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		C23H26N2O7S	InChI=1S/C23H26N2O7S/c1-14-5-3-4-6-21(14)33(29,30)24-15-7-10-19-17(11-15)23(28)25(2)18-9-8-16(12-22(26)27)32-20(18)13-31-19/h3-7,10-11,16,18,20,24H,8-9,12-13H2,1-2H3,(H,26,27)/t16-,18+,20-/m1/s1	474.529	RXPZKEATMSRBBD-IMFGXOCKSA-N	CC1=CC=CC=C1S(=O)(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@@H](O4)CC(=O)O)N(C3=O)C		chebi:35358		lincs	LSM-13958;	;formula	C23H26N2O7S
chebi:116054				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		403.516	InChI=1S/C22H33N3O4/c1-14-11-23-15(2)13-29-19-10-17(24-21(26)16-6-5-7-16)8-9-18(19)22(27)25(3)12-20(14)28-4/h8-10,14-16,20,23H,5-7,11-13H2,1-4H3,(H,24,26)/t14-,15+,20+/m0/s1	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C	C22H33N3O4	OTDLGAQSEPTCMV-BXTJHSDWSA-N		chebi:24995		lincs	LSM-27510;	;formula	C22H33N3O4
chebi:73788				Ala-Gln		L-alanyl-L-glutamine	Alanyl-Glutamine	alanylglutamine	AQ	InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1	C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O	217.22240	L-Ala-L-Gln	C8H15N3O4	HJCMDXDYPOUFDY-WHFBIAKZSA-N		chebi:46761		hmdb	HMDB28685;	;formula	C8H15N3O4;	;cas	39537-23-0;	;metacyc	CPD-13403;	;pmid	23470770;	;reaxys	2417888
chebi:67498				gordonoside J		C\\C=C(\\C)C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]12CO	1175.30950	(3beta,15alpha,16alpha,22alpha)-15,16,28-trihydroxy-22-{[(2Z)-2-methylbut-2-enoyl]oxy}olean-12-en-3-yl beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->3)]-beta-D-glucopyranosiduronic acid	GMMMRIWOKNYPOM-BFYDJWHYSA-N	InChI=1S/C57H90O25/c1-10-23(2)47(73)77-32-18-52(3,4)17-25-24-11-12-30-54(7)15-14-31(53(5,6)29(54)13-16-55(30,8)56(24,9)44(69)45(70)57(25,32)22-59)78-51-43(82-49-38(67)36(65)35(64)28(19-58)76-49)40(39(68)41(80-51)46(71)72)79-50-42(34(63)27(61)21-75-50)81-48-37(66)33(62)26(60)20-74-48/h10-11,25-45,48-51,58-70H,12-22H2,1-9H3,(H,71,72)/b23-10-/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42+,43+,44-,45+,48-,49-,50-,51+,54-,55+,56-,57+/m0/s1	C57H90O25	3-O-beta-D-xylopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->2)]-beta-D-glucuronopyranosyl-22alpha-angeloyloxyolean-12-ene-15alpha,16alpha,28-triol		chebi:15341		reaxys	21534295;	;formula	C57H90O25;	;pmid	21473609
chebi:33723				tetra-mu3-sulfido-tetrairon(1+)		tetra-mu3-sulfido-tetrairon(1+)	[4Fe-4S](1+)	[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe+]41	Fe4S4(+)	ISVAEKDKOPJTJN-UHFFFAOYSA-N	Fe4S4	InChI=1S/4Fe.4S/q;;;+1;;;;	[4Fe-4S](1+) cluster	[Fe4(mu3-S)4](+)	351.64400	[Fe4S4](+)		chebi:49883		gmelin	101580;	;formula	Fe4S4
chebi:29372				dioxygen(.1+)		O2	[O2](.+)	InChI=1S/O2/c1-2/q+1	O2(.+)	O=[O+]	dioxidanyliumyl	dioxygen(.1+)	(O2)(+)	31.99880	KMHJKRGRIJONSV-UHFFFAOYSA-N		chebi:33263		formula	O2
chebi:84580				dinitroanisoles				chebi:48726		formula	
chebi:112354				2-[5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(oxo)methyl]-1,1-dioxo-1,2-benzothiazol-3-one		InChI=1S/C15H11NO4S2/c17-14-10-5-1-2-7-13(10)22(19,20)16(14)15(18)12-8-9-4-3-6-11(9)21-12/h1-2,5,7-8H,3-4,6H2	C1CC2=C(C1)SC(=C2)C(=O)N3C(=O)C4=CC=CC=C4S3(=O)=O	C15H11NO4S2	FVIFHSHIDLMOJH-UHFFFAOYSA-N	333.385				lincs	LSM-23766;	;formula	C15H11NO4S2
chebi:64524				phosphatidylcholine 40:5		PC(40:5)	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	836.17210	PC 40:5	GPCho(40:5)	C48H86NO8P	phosphatidylcholine(40:5)		chebi:57643		pmid	19347970;	;formula	C48H86NO8P
chebi:113272				(8S,9R)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)O)N=N2)[C@@H](C)CO	C23H35N5O4	445.556	InChI=1S/C23H35N5O4/c1-17-11-28(18(2)15-29)23(31)5-4-10-27-13-20(24-25-27)16-32-22(17)14-26(3)12-19-6-8-21(30)9-7-19/h6-9,13,17-18,22,29-30H,4-5,10-12,14-16H2,1-3H3/t17-,18-,22-/m0/s1	YNSZNIPNNMZZOV-SPEDKVCISA-N		chebi:24995		lincs	LSM-24683;	;formula	C23H35N5O4
chebi:72303				globostellatate B(1-)		[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\\C3=C(C)/C=C/C=C(\\C)C(OC)\\C=C\\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O	555.72210	globostellatate B anion	InChI=1S/C33H48O7/c1-20(24(39-9)13-16-30(4,5)38)11-10-12-21(2)28-23(35)19-26-31(6)18-15-27(40-22(3)34)33(8,29(36)37)25(31)14-17-32(26,28)7/h10-13,16,24-27,38H,14-15,17-19H2,1-9H3,(H,36,37)/p-1/b12-10+,16-13+,20-11+,28-21+/t24?,25-,26+,27-,31+,32+,33-/m1/s1	MBQOCAYHVGZDCH-HGJCQRRPSA-M	(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-(acetyloxy)-3-[(3E,5E,8E)-10-hydroxy-7-methoxy-6,10-dimethylundeca-3,5,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylate	C33H47O7		chebi:35902		formula	C33H47O7
chebi:130533				N-(2-aminophenyl)-4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		YPKBHAMQCQAOQB-PEFAJXDASA-N	InChI=1S/C39H43F3N6O5/c1-24-20-48(25(2)23-49)36(50)19-28-18-31(45-38(52)44-30-14-12-29(13-15-30)39(40,41)42)16-17-34(28)53-35(24)22-47(3)21-26-8-10-27(11-9-26)37(51)46-33-7-5-4-6-32(33)43/h4-18,24-25,35,49H,19-23,43H2,1-3H3,(H,46,51)(H2,44,45,52)/t24-,25-,35+/m0/s1	732.793	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO	C39H43F3N6O5		chebi:22702		lincs	LSM-42082;	;formula	C39H43F3N6O5
chebi:84743				amiloride hydrochloride		InChI=1S/C6H8ClN7O.ClH/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;/h(H4,8,9,13)(H4,10,11,14,15);1H	Amiloride HCl	amiloride monohydrochloride	N-Amidino-3,5-diamino-6-chloropyrazinecarboxamide monohydrochloride	ACHKKGDWZVCSNH-UHFFFAOYSA-N	266.08800	Cl.NC(=N)NC(=O)c1nc(Cl)c(N)nc1N	Amiloride chloride	3,5-diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide hydrochloride	C6H9Cl2N7O	Amiloride hydrochloride anhydrous				wikipedia	Amiloride;	;formula	C6H9Cl2N7O;	;cas	2016-88-8;	;drugbank	DB00594;	;pmid	23767356	24771053;	;reaxys	4038903
chebi:18388		chebi:12084	chebi:2768	chebi:22588		apigenin		Apigenin	KZNIFHPLKGYRTM-UHFFFAOYSA-N	spigenin	5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one	4',5,7-Trihydroxyflavone	270.23690	Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1	InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H	2-(p-hydroxyphenyl)-5,7-dihydroxychromone	chamomile	C.I. Natural Yellow 1	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone	versulin	5,7,4'-Trihydroxyflavone	5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	C15H10O5				wikipedia	Apigenin;	;lincs	LSM-5206;	;kegg	C01477;	;formula	C15H10O5;	;lipid_maps_instance	LMPK12110005;	;beilstein	262620;	;pdbechem	AGI;	;knapsack	C00003817;	;pmid	23354402	23304222	23359392	23344191;	;cas	520-36-5;	;hmdb	HMDB02124;	;metacyc	CPD-431;	;reaxys	262620
chebi:60747				alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-beta-Gal-(1->4)-beta-Glc-(1<->1')-N-stearoylsphingosine		(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1-> 4)-beta-D-glucopyranoside	1546.82270	C73H131N3O31	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-beta-Galp-(1->4)-beta-Glcp-(1<->1')-N-stearoylsphingosine	InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-60(93)58(91)64(50(39-80)101-69)104-70-61(94)59(92)63(51(40-81)102-70)103-68-54(75-43(4)83)65(56(89)48(37-78)99-68)105-71-62(95)67(57(90)49(38-79)100-71)107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58+,59+,60+,61+,62+,63-,64+,65+,66+,67-,68-,69+,70-,71-,73-/m0/s1	AICHOOINPKHZMM-VGONFTRFSA-N		chebi:36543		reaxys	5327003;	;formula	C73H131N3O31;	;pmid	20100930
chebi:97065				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3-oxanyl]-4-methoxybenzenesulfonamide		InChI=1S/C27H36N2O6S/c1-34-22-7-10-24(11-8-22)36(32,33)28-25-12-9-23(35-26(25)19-30)18-27(31)29-15-13-21(14-16-29)17-20-5-3-2-4-6-20/h2-8,10-11,21,23,25-26,28,30H,9,12-19H2,1H3/t23-,25-,26-/m0/s1	COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	JXWMWOXWMMUZLT-RNXOBYDBSA-N	C27H36N2O6S	516.652				lincs	LSM-8444;	;formula	C27H36N2O6S
chebi:93643				6-(3-methoxyphenyl)-N-[(4-methyl-2-thiophenyl)methyl]-4-quinazolinamine		CC1=CSC(=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC(=CC=C4)OC	InChI=1S/C21H19N3OS/c1-14-8-18(26-12-14)11-22-21-19-10-16(6-7-20(19)23-13-24-21)15-4-3-5-17(9-15)25-2/h3-10,12-13H,11H2,1-2H3,(H,22,23,24)	361.462	IGSDWZIZPDDIGH-UHFFFAOYSA-N	C21H19N3OS				lincs	LSM-4112;	;formula	C21H19N3OS
chebi:85427				1,2-dipalmitoyl-3-palmitoleoyl-sn-glycerol		TG(16:0/16:0/16:1)	TG(16:0/16:0/16:1w7)	TG(16:0/16:0/16:1(9Z))	Triacylglycerol(16:0/16:0/16:1)	C51H96O6	Triacylglycerol(16:0/16:0/16:1n7)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCC	Triacylglycerol(16:0/16:0/16:1w7)	(2R)-2,3-bis(hexadecanoyloxy)propyl (9Z)-hexadec-9-enoate	TG(16:0/16:0/16:1n7)	Triacylglycerol(48:1)	1,2-dihexadecanoyl-3-(9Z-hexadecenoyl)-sn-glycerol	TAG(16:0/16:0/16:1w7)	805.30430	InChI=1S/C51H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19,22,48H,4-18,20-21,23-47H2,1-3H3/b22-19-/t48-/m0/s1	TAG(48:1)	TAG(16:0/16:0/16:1n7)	FEKLSEFRUGWUOS-DLOIZKPKSA-N	TG(48:1)	TAG(16:0/16:0/16:1)		chebi:64615		pmid	21819455;	;hmdb	HMDB05359;	;reaxys	26603207;	;formula	C51H96O6;	;lipid_maps_instance	LMGL03010017
chebi:108969				N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-3-pyridinecarboxamide		InChI=1S/C14H17N3O2/c1-14(2)7-11(6-12(18)8-14)16-17-13(19)10-4-3-5-15-9-10/h3-5,9H,6-8H2,1-2H3,(H,17,19)	CC1(CC(=NNC(=O)C2=CN=CC=C2)CC(=O)C1)C	VKOUQXZIVFGMFZ-UHFFFAOYSA-N	C14H17N3O2	259.304		chebi:25529		lincs	LSM-20367;	;formula	C14H17N3O2
chebi:85874				triacylglycerol 50:0		TAG(50:0)	835.3734	C53H102O6	triacylglycerol(50:0)	TG(50:0)	[*]C(=O)OCC(COC([*])=O)OC([*])=O		chebi:17855		formula	C53H102O6
chebi:83827				(3R,5S)-pyrisoxazole		DHTJFQWHCVTNRY-JKSUJKDBSA-N	288.77200	3-[(3R,5S)-5-(4-chlorophenyl)-2,3-dimethyl-1,2-oxazolidin-3-yl]pyridine	InChI=1S/C16H17ClN2O/c1-16(13-4-3-9-18-11-13)10-15(20-19(16)2)12-5-7-14(17)8-6-12/h3-9,11,15H,10H2,1-2H3/t15-,16+/m0/s1	C16H17ClN2O	CN1O[C@@H](C[C@]1(C)c1cccnc1)c1ccc(Cl)cc1		chebi:83825		cas	291771-83-0;	;formula	C16H17ClN2O
chebi:125657				LSM-37218		MSBSKEZZBZJPHP-UHFFFAOYSA-N	InChI=1S/C18H21N3O3S/c22-17(6-2-1-3-7-18(23)21-24)20-19-13-14-8-10-15(11-9-14)16-5-4-12-25-16/h4-5,8-13,24H,1-3,6-7H2,(H,20,22)(H,21,23)	C1=CSC(=C1)C2=CC=C(C=C2)C=NNC(=O)CCCCCC(=O)NO	C18H21N3O3S	359.444				lincs	LSM-37218;	;formula	C18H21N3O3S
chebi:132982				acridine half-mustard dihydrochloride		6-chloro-9-[3-(2-chloroethylamino)propylamino]-2-methoxyacridine dihydrochloride	N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine dihydrochloride	C19H23Cl4N3O	acridine mutagen ICR 191	ICR-191 dihydrochloride	ICR 191 dihydrochloride	2-methoxy-6-chloro-9-(2-chloroethylaminopropylamino)acridine dihydrochloride	451.218	InChI=1S/C19H21Cl2N3O.2ClH/c1-25-14-4-6-17-16(12-14)19(23-9-2-8-22-10-7-20)15-5-3-13(21)11-18(15)24-17;;/h3-6,11-12,22H,2,7-10H2,1H3,(H,23,24);2*1H	ICR-191A	acridine half-mustard.2HCl	N1=C2C(=C(C3=C1C=CC(=C3)OC)NCCCNCCCl)C=CC(=C2)Cl.Cl.Cl	N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-bis(aminium) dichloride	LMEMIKWTNPWYMI-UHFFFAOYSA-N	Ames mutagen 191				cas	17070-45-0;	;reaxys	8176205;	;formula	C19H23Cl4N3O
chebi:64234				3-isopropenyl-6-oxoheptanoate		6-oxo-3-(prop-1-en-2-yl)heptanoate	183.22430	3-isopropenyl-6-oxoheptanoate	NJOIWWRMLFSDTM-UHFFFAOYSA-M	InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1	C10H15O3	CC(=C)C(CCC(C)=O)CC([O-])=O		chebi:35976		pmid	10769172;	;reaxys	1779428;	;formula	C10H15O3;	;metacyc	3-Isopropenyl-6-oxoheptanoates
chebi:3472				Cathenamine		BXTHVTLKWJZGAA-ODYMNIRHSA-N	Cathenamine	InChI=1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3/t12-,15-,19-/m0/s1	COC(=O)C1=CO[C@@H](C)C2=CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12	C21H22N2O3	350.412				cas	63661-74-5;	;kegg	C11680;	;formula	C21H22N2O3
chebi:99727				2-fluoro-N-[(2S,3R)-4-[[(2R)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methylbenzamide		C24H33FN2O5S	NDGBDPWBOPYDPZ-DNVFCKCGSA-N	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)C2=CC=CC=C2F)OC)[C@H](C)CO	480.595	InChI=1S/C24H33FN2O5S/c1-17-10-12-20(13-11-17)33(30,31)27(19(3)16-28)14-18(2)23(32-5)15-26(4)24(29)21-8-6-7-9-22(21)25/h6-13,18-19,23,28H,14-16H2,1-5H3/t18-,19-,23-/m1/s1		chebi:35358		lincs	LSM-11106;	;formula	C24H33FN2O5S
chebi:46966				2-amino-1-hydroxyoctadecan-3-one		ketodihydrosphingosine	2-amino-1-hydroxy-3-octadecanone	CCCCCCCCCCCCCCCC(=O)C(N)CO	3-ketosphinganine	InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3	C18H37NO2	1-hydroxy-2-amino-3-oxo-octadecane	KBUNOSOGGAARKZ-UHFFFAOYSA-N	2-amino-1-hydroxyoctadecan-3-one	299.49192		chebi:17087		beilstein	1874784;	;cas	16105-69-4;	;formula	C18H37NO2
chebi:97899				2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide		602.746	C33H38N4O5S	InChI=1S/C33H38N4O5S/c1-36-28-11-10-25(17-31(38)35-24-13-14-37(20-24)19-22-6-3-2-4-7-22)42-30(28)21-41-29-12-9-23(16-27(29)33(36)40)34-32(39)18-26-8-5-15-43-26/h2-9,12,15-16,24-25,28,30H,10-11,13-14,17-21H2,1H3,(H,34,39)(H,35,38)/t24-,25+,28+,30-/m1/s1	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6	YIAMBQQGWRAZTQ-SNMYBPINSA-N				lincs	LSM-9278;	;formula	C33H38N4O5S
chebi:9963				Vernolepin		InChI=1S/C15H16O5/c1-4-15-5-9(16)10-7(2)14(18)20-12(10)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10+,11+,12-,15+/m0/s1	Vernolepin	276.285	O[C@H]1C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)C=C	IFYQXAXVZGMFNW-MVIRXUPPSA-N	C15H16O5		chebi:18946		cas	18542-37-5;	;kegg	C09582;	;knapsack	C00000310;	;formula	C15H16O5
chebi:107269				4-[4-[(2-chlorophenyl)methyl]-1-piperazinyl]-1H-indole		InChI=1S/C19H20ClN3/c20-17-5-2-1-4-15(17)14-22-10-12-23(13-11-22)19-7-3-6-18-16(19)8-9-21-18/h1-9,21H,10-14H2	C1CN(CCN1CC2=CC=CC=C2Cl)C3=CC=CC4=C3C=CN4	325.836	IKHUKLQDWXAECD-UHFFFAOYSA-N	C19H20ClN3				lincs	LSM-18623;	;formula	C19H20ClN3
chebi:106295				1-[[(2R,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		CCCNC(=O)N(C)C[C@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CC3(CCCC3)O)[C@H](C)CO)C	C26H38N4O5	InChI=1S/C26H38N4O5/c1-5-12-27-25(33)29(4)16-22-18(2)15-30(19(3)17-31)24(32)21-13-20(14-28-23(21)35-22)8-11-26(34)9-6-7-10-26/h13-14,18-19,22,31,34H,5-7,9-10,12,15-17H2,1-4H3,(H,27,33)/t18-,19+,22-/m0/s1	LOALBDSDXWHRAT-JQVVWYNYSA-N	486.605		chebi:35618		lincs	LSM-17656;	;formula	C26H38N4O5
chebi:102938				2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide		CC(C)NC(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@@H](CC[C@@H](O3)CC(=O)NCC4=CC=C(C=C4)F)N(C2=O)C	CMDXATVLXHEPLP-BKULYWANSA-N	C27H33FN4O5	InChI=1S/C27H33FN4O5/c1-16(2)30-27(35)31-19-8-11-23-21(12-19)26(34)32(3)22-10-9-20(37-24(22)15-36-23)13-25(33)29-14-17-4-6-18(28)7-5-17/h4-8,11-12,16,20,22,24H,9-10,13-15H2,1-3H3,(H,29,33)(H2,30,31,35)/t20-,22-,24+/m1/s1	512.574				lincs	LSM-14284;	;formula	C27H33FN4O5
chebi:103226				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		COCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F	JDHDHCLBKAEOSQ-QXPQREGVSA-N	523.502	InChI=1S/C25H28F3N3O6/c1-35-9-8-29-22(33)12-17-11-19-18-10-16(6-7-20(18)37-23(19)21(13-32)36-17)31-24(34)30-15-4-2-14(3-5-15)25(26,27)28/h2-7,10,17,19,21,23,32H,8-9,11-13H2,1H3,(H,29,33)(H2,30,31,34)/t17-,19+,21+,23-/m1/s1	C25H28F3N3O6				lincs	LSM-14570;	;formula	C25H28F3N3O6
chebi:8034				peucedanin		COc1c(oc2cc3oc(=O)ccc3cc12)C(C)C	6-Hydroxy-2-isopropyl-3-methoxy-5-benzofuranacrylic acid delta-lactone	4-Methoxy-5-isopropylfuro(2,3:6,7)coumarin	C15H14O4	Oreoselone methyl ether	YQBNJPACAUPNLV-UHFFFAOYSA-N	3-Methoxy-2-(1-methylethyl)-7H-furo(3,2-g)(1)benzopyran-7-one	InChI=1S/C15H14O4/c1-8(2)14-15(17-3)10-6-9-4-5-13(16)18-11(9)7-12(10)19-14/h4-8H,1-3H3	3-methoxy-2-(propan-2-yl)-7H-furo[3,2-g]chromen-7-one	258.26930	2-isopropyl-3-methoxy-7H-furo[3,2-g]chromen-7-one		chebi:35618	chebi:25000		lincs	LSM-3618;	;kegg	C09283;	;formula	C15H14O4;	;cas	133-26-6;	;pmid	5869450	24459770	24660466	16229971	6000884	25179742	13841833	17582700;	;knapsack	C00002491;	;reaxys	234473
chebi:122875				2-[(1S,3S,4aR,9aS)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C21H28N2O6	C1CCC(CC1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)O	404.458	BVUMLAQBIXIYMI-HUOQQOJOSA-N	InChI=1S/C21H28N2O6/c24-11-18-20-16(9-14(28-18)10-19(25)26)15-8-13(6-7-17(15)29-20)23-21(27)22-12-4-2-1-3-5-12/h6-8,12,14,16,18,20,24H,1-5,9-11H2,(H,25,26)(H2,22,23,27)/t14-,16+,18-,20-/m0/s1				lincs	LSM-34318;	;formula	C21H28N2O6
chebi:16345		chebi:8973	chebi:1664	chebi:11888	chebi:21271	chebi:41618	chebi:11889		3-sulfino-L-alanine		153.15802	3-SULFINOALANINE	3-Sulfino-L-alanine	N[C@@H](CS(O)=O)C(O)=O	3-Sulfinoalanine	InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1	3-sulfino-L-alanine	ADVPTQAUNPRNPO-REOHCLBHSA-N	L-Cysteinesulfinic acid	3-Sulphino-L-alanine	(2R)-2-amino-3-sulfinopropanoic acid	C3H7NO4S		chebi:37783	chebi:47910		wikipedia	Cysteine_sulfinic_acid;	;pdbechem	CSD;	;kegg	C00606;	;hmdb	HMDB00996;	;formula	C3H7NO4S;	;cas	1115-65-7;	;drugbank	DB02153;	;reaxys	1724100;	;pmid	7978266	18559081	19885389
chebi:28262		chebi:23801	chebi:42138	chebi:4612		dimethyl sulfoxide		dimethylsulfoxyde	dmso	Dimethyl sulfoxide	(methanesulfinyl)methane	dimethyl sulfoxide	CS(C)=O	DMSO	InChI=1S/C2H6OS/c1-4(2)3/h1-2H3	methylsulfinylmethane	Dimethylsulfoxid	C2H6OS	dimethyli sulfoxidum	dimethyl sulfur oxide	dimetil sulfoxido	dimethyl sulphoxide	78.13444	IAZDPXIOMUYVGZ-UHFFFAOYSA-N	DIMETHYL SULFOXIDE	S(O)Me2	(CH3)2SO	sulfinylbis(methane)				wikipedia	Dimethyl_Sulfoxide;	;um-bbd_compid	c0236;	;lincs	LSM-36361;	;kegg	D01043	C11143;	;formula	C2H6OS;	;cas	67-68-5;	;pdbechem	DMS;	;reaxys	506008;	;beilstein	506008;	;hmdb	HMDB02151;	;gmelin	1556;	;drugbank	DB01093;	;pmid	11350866	22814967	21426213	22722716	22030943	15588915	22768202	11162043	19382398	19096138	15237653	16434015	15868171
chebi:7639				Nortrachelogenin		C20H22O7	InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m0/s1	Nortrachelogenin	COc1cc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O)c(OC)c2)ccc1O	ZITBJWXLODLDRH-XOBRGWDASA-N	374.385				cas	34444-37-6;	;kegg	C10725;	;knapsack	C00000599;	;formula	C20H22O7
chebi:57542				aryl(methyl)malonate(2-)		115.06420	CC([*])(C([O-])=O)C([O-])=O	C4H3O4R		chebi:28965		formula	C4H3O4R
chebi:15893		chebi:19873	chebi:19095	chebi:11689	chebi:11297	chebi:26458		1-pyrroline-5-carboxylate		N1=CCCC1C([O-])=O	C5H6NO2	1-pyrroline-5-carboxylate	112.107	InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1	DWAKNKKXGALPNW-UHFFFAOYSA-M	3,4-dihydro-2H-pyrrole-2-carboxylate		chebi:26457		kegg	C04322;	;formula	C5H6NO2
chebi:36077				topaquinone		NC(CC1=CC(=O)C(O)=CC1=O)C(O)=O	211.17150	2-amino-3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid	AGMJSPIGDFKRRO-UHFFFAOYSA-N	InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)	2,4,5-trihydroxyphenylalanine quinone	C9H9NO5		chebi:83925	chebi:67273		beilstein	2850806;	;reaxys	2850806;	;formula	C9H9NO5
chebi:86508				alpha-aminobutyrate		CCC(N)C([O-])=O	C4H8NO2	InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1	2-aminobutanoate	QWCKQJZIFLGMSD-UHFFFAOYSA-M	102.11240		chebi:33558		pmid	24023812;	;formula	C4H8NO2
chebi:128984				(1R)-N2-cyclopentyl-N1'-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide		COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)C(=O)NC5=CC(=CC=C5)F)C(=O)NC6CCCC6)CO	521.584	InChI=1S/C28H32FN5O4/c1-38-20-9-10-21-22(12-20)32-25-23(13-35)34(27(37)30-18-6-2-3-7-18)16-28(24(21)25)14-33(15-28)26(36)31-19-8-4-5-17(29)11-19/h4-5,8-12,18,23,32,35H,2-3,6-7,13-16H2,1H3,(H,30,37)(H,31,36)/t23-/m0/s1	C28H32FN5O4	ANRYTLFYRFEVIA-QHCPKHFHSA-N				lincs	LSM-40536;	;formula	C28H32FN5O4
chebi:79656				17beta-Methoxyandrost-5-ene-3beta,16beta-diol		InChI=1S/C20H32O3/c1-19-8-6-13(21)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(22)18(20)23-3/h4,13-18,21-22H,5-11H2,1-3H3/t13-,14+,15-,16-,17-,18-,19-,20-/m0/s1	320.46630	KQNNECHJCBGGIY-RGJFDMQWSA-N	C20H32O3	CO[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C				kegg	C15138;	;formula	C20H32O3
chebi:88877				PC(20:4(5Z,8Z,11Z,14Z)/18:1(9Z))		PJAVLQZDHFXHPI-IHBLHBMHSA-N	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h14,16,20-22,24-26,30,32,44H,6-13,15,17-19,23,27-29,31,33-43H2,1-5H3/b16-14-,22-20-,24-21-,26-25-,32-30-/t44-/m1/s1	Phosphatidylcholine(38:5)	1-Arachidonoyl-2-oleoyl-sn-glycero-3-phosphocholine	PC(20:4w6/18:1w9)	GPCho(20:4w6/18:1w9)	Phosphatidylcholine(20:4/18:1)	GPCho(20:4n6/18:1n9)	Phosphatidylcholine(20:4w6/18:1w9)	(2-{[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Lecithin	GPCho(38:5)	PC(38:5)	PC(20:4n6/18:1n9)	C46H82NO8P	808.121	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(20:4/18:1)	Phosphatidylcholine(20:4n6/18:1n9)	PC aa C38:5	PC(20:4/18:1)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08433;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO8P;	;pmid	24023812
chebi:101773				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		KKHGDJJULHRULI-CYXNTTPDSA-N	C28H28N2O5	C1=CC=C(C=C1)C(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC=C(C=C3)OC4=CC=CC=C4	InChI=1S/C28H28N2O5/c31-19-26-25(30-28(33)21-7-3-1-4-8-21)16-15-24(35-26)17-27(32)29-18-20-11-13-23(14-12-20)34-22-9-5-2-6-10-22/h1-16,24-26,31H,17-19H2,(H,29,32)(H,30,33)/t24-,25-,26+/m1/s1	472.533		chebi:35618		lincs	LSM-13135;	;formula	C28H28N2O5
chebi:79747				7-hydroxy-3,4-dichlorodibenzofuran		253.08100	6,7-dichlorodibenzo[b,d]furan-3-ol	C12H6Cl2O2	InChI=1S/C12H6Cl2O2/c13-9-4-3-8-7-2-1-6(15)5-10(7)16-12(8)11(9)14/h1-5,15H	Oc1ccc2c(c1)oc1c(Cl)c(Cl)ccc21	KDDOMWMUWCVKBL-UHFFFAOYSA-N	6,7-Dichloro-3-dibenzofuranol				cas	328896-40-8;	;kegg	C15245;	;formula	C12H6Cl2O2
chebi:75744				(+)-epitaxifolin 3-O-alpha-D-arabinopyranoside		(2S,3R)-epitaxifolin 3-O-alpha-D-arabinopyranoside	UKSPRKDZNYSFRL-KFRRBZLCSA-N	(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl alpha-D-arabinopyranoside	InChI=1S/C20H20O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17-26,28H,6H2/t12-,15-,17+,18+,19+,20-/m1/s1	O[C@@H]1CO[C@H](O[C@@H]2[C@@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O	C20H20O11	436.36620		chebi:48024	chebi:72730	chebi:38742	chebi:75745		reaxys	20407029;	;formula	C20H20O11
chebi:79326				glucoiberverin		407.484	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/CCCSC	C11H21NO9S3	InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1	3-Methylthiopropyl glucosinolate	ZCZCVJVUJGULMO-IIPHORNXSA-N	1-S-[(1Z)-4-(methylsulfanyl)-N-(sulfooxy)butanimidoyl]-1-thio-beta-D-glucopyranose		chebi:16385	chebi:79322		kegg	C08412;	;formula	C11H21NO9S3;	;cas	26888-03-9;	;pmid	19229477	24170324	19489541;	;knapsack	C00001473;	;reaxys	1440252
chebi:88254				(9Z,11E,13E)-octadecatrienoyl-containing glycerolipid		C(/CCCCCCCC(=O)*)=C/C=C/C=C/CCCC	a (9Z,11E,13E)-octadecatrienoyl-containing glycerolipid	C18H29OR	261.423		chebi:33308		formula	C18H29OR
chebi:338412		chebi:2737	chebi:40748		(-)-anisomycin		(2R,3S,4S)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate	265.30500	1,4,5-Trideoxy-1,4-imino-5-(p-methoxyphenyl)-D-xylo-pentitol 3-acetate	COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1	C14H19NO4	YKJYKKNCCRKFSL-RDBSUJKOSA-N	InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1	2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate	2-p-Methoxyphenylmethyl-3-acetoxy-4-hydroxypyrrolidine	Anisomycin				wikipedia	Anisomycin;	;cas	22862-76-6;	;lincs	LSM-4047;	;kegg	C11281;	;pdbechem	ANM;	;formula	C14H19NO4	265.30500;	;beilstein	20705;	;drugbank	DB07374;	;pmid	24333448	22004851	23525555	6834379	23582782	23192275	16005213;	;reaxys	20705
chebi:103307				LSM-14651		PNJNHSHUQBINAQ-MPJJRAAHSA-N	471.593	C25H37N5O4	CC=CC1=CC=C2[C@H]3[C@@H](CN2C1=O)[C@@H]([C@H](N3C(=O)NC(C)C)C(=O)NCCN4CCCC4)CO	InChI=1S/C25H37N5O4/c1-4-7-17-8-9-20-21-18(14-29(20)24(17)33)19(15-31)22(30(21)25(34)27-16(2)3)23(32)26-10-13-28-11-5-6-12-28/h4,7-9,16,18-19,21-22,31H,5-6,10-15H2,1-3H3,(H,26,32)(H,27,34)/t18-,19-,21+,22-/m0/s1		chebi:22475		lincs	LSM-14651;	;formula	C25H37N5O4
chebi:129902				N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		675.853	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F	InChI=1S/C35H50FN3O7S/c1-24-21-39(25(2)23-40)35(42)31-20-29(37-34(41)27-11-6-5-7-12-27)15-18-32(31)46-26(3)10-8-9-19-45-33(24)22-38(4)47(43,44)30-16-13-28(36)14-17-30/h13-18,20,24-27,33,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26-,33-/m0/s1	UFFXBMXALLVAPW-CEMVDLCSSA-N	C35H50FN3O7S		chebi:24995		lincs	LSM-41453;	;formula	C35H50FN3O7S
chebi:97331				(2R,3R,4R)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile		RQNIZPLHIPGYGU-CCDWMCETSA-N	InChI=1S/C26H21N3O3/c1-32-21-6-4-5-19(15-21)9-8-18-10-12-20(13-11-18)25-23(16-27)29(24(25)17-30)26(31)22-7-2-3-14-28-22/h2-7,10-15,23-25,30H,17H2,1H3/t23-,24-,25+/m0/s1	423.464	C26H21N3O3	COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)C4=CC=CC=N4)CO				lincs	LSM-8710;	;formula	C26H21N3O3
chebi:114563				2-[(5-ethyl-2-thiophenyl)-oxomethyl]benzoic acid		C14H12O3S	InChI=1S/C14H12O3S/c1-2-9-7-8-12(18-9)13(15)10-5-3-4-6-11(10)14(16)17/h3-8H,2H2,1H3,(H,16,17)	CRVNPJNPROPZAD-UHFFFAOYSA-N	CCC1=CC=C(S1)C(=O)C2=CC=CC=C2C(=O)O	260.310		chebi:76224		lincs	LSM-26024;	;formula	C14H12O3S
chebi:84830				1-octadecanoyl-2-[(9Z,11Z,13Z,15Z,17Z,19E)-docosahexaenoyl]-sn-glycero-3-phosphocholine		YZEGHVUBSYVNCN-CVCSLSNUSA-N	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/C=C\\C=C/C=C\\C=C/C=C/CC	InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,12,14,16,18,20,22-25,27,46H,6-7,9,11,13,15,17,19,21,26,28-45H2,1-5H3/b10-8+,14-12-,18-16-,22-20-,24-23-,27-25-/t46-/m1/s1	PC(18:0/22:6(9Z,11Z,13Z,15Z,17Z,19))	(2R)-2-[(9Z,11Z,13Z,15Z,17Z,19E)-docosa-9,11,13,15,17,19-hexaenoyloxy]-3-(octadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	C48H84NO8P	834.15620	PC(18:0/22:6)		chebi:64431		formula	C48H84NO8P;	;lipid_maps_instance	LMGP01010823
chebi:133519				5alpha-androstane-3alpha,17beta-diol 17-glucosiduronate		C25H39O8	467.573	ZJYZOWMDMWQJIV-WWLGJQRMSA-M	O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@@H]2[C@@]3([C@]([C@]4([C@](CC3)([C@@]5([C@](C[C@@H](CC5)O)(CC4)[H])C)[H])[H])(CC2)[H])C)O)O)O)C([O-])=O	(3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl beta-D-glucopyranosiduronate	5alpha-androstane-3alpha,17beta-diol 17-glucuronide(1-)	InChI=1S/C25H40O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/p-1/t12-,13+,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1	5alpha-androstane-3alpha,17beta-diol 17-glucuronoside(1-)	3alpha-hydroxy-5alpha-androstan-17beta-yl beta-D-glucopyranosiduronate		chebi:63551	chebi:35757		formula	C25H39O8
chebi:61186				7,8-dihydromonapterin 3-triphosphate(4-)		(2S,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl triphosphate	DGGUVLXVLHAAGT-NJGYIYPDSA-J	Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](O)COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O	491.13860	7,8-dihydromonapterin 3'-triphosphate	InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6-/m0/s1	C9H12N5O13P3	6-(L-threo-1',2',3'-trihydroxypropyl)-7,8-dihydropterin-3'-triphosphate				pmid	9006053;	;formula	C9H12N5O13P3;	;metacyc	DIHYDROMONAPTERIN-TRIPHOSPHATE
chebi:36120				pyrylium		pyrylium ion	C5H5O	WVIICGIFSIBFOG-UHFFFAOYSA-N	InChI=1S/C5H5O/c1-2-4-6-5-3-1/h1-5H/q+1	81.09260	c1cc[o+]cc1	pyrylium cation	pyrylium	pyranium				wikipedia	Pyrylium;	;beilstein	1421881;	;gmelin	558560;	;formula	C5H5O;	;reaxys	1421881
chebi:685				1-organyl-2-acetyl-sn-glycero-3-phospholipid(1-)		C5H8O7PR2	1-organyl-2-acetyl-sn-glycero-3-phospholipid	CC(=O)O[C@H](CO[*])COP([O-])(=O)O[*]	1-Alkyl-2-acetyl-sn-glycero-3-phospholipid	211.08710		chebi:62643		formula	C5H8O7PR2
chebi:118150				[(2R,3S,6S)-3-amino-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-oxanyl]methanol		283.370	RSSFQYFOHBQLRO-AVGNSLFASA-N	InChI=1S/C13H25N5O2/c1-17(2)7-10-8-18(16-15-10)6-5-11-3-4-12(14)13(9-19)20-11/h8,11-13,19H,3-7,9,14H2,1-2H3/t11-,12-,13-/m0/s1	C13H25N5O2	CN(C)CC1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@@H](O2)CO)N				lincs	LSM-29599;	;formula	C13H25N5O2
chebi:112569				(8R,9S)-9-[[cyclopentylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3CCCC3)[C@@H](C)CO	421.578	KPNJMWZAUKOQSY-LVCYWYKZSA-N	InChI=1S/C22H39N5O3/c1-17-12-26(18(2)15-28)22(29)9-6-10-27-20(11-23-24-27)16-30-21(17)14-25(3)13-19-7-4-5-8-19/h11,17-19,21,28H,4-10,12-16H2,1-3H3/t17-,18+,21-/m1/s1	C22H39N5O3		chebi:24995		lincs	LSM-23979;	;formula	C22H39N5O3
chebi:68743		chebi:67612		chaetoviridin C		C23H27ClO6	434.91000	DLQPRUDQTOCNPH-FLWIEKMGSA-N	InChI=1S/C23H27ClO6/c1-6-11(2)7-8-14-9-15-16(10-29-14)18-17(20(26)12(3)13(4)25)22(28)30-23(18,5)21(27)19(15)24/h7-13,17-18,25H,6H2,1-5H3/b8-7+/t11-,12-,13-,17+,18+,23-/m0/s1	CC[C@H](C)\\C=C\\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)[C@H]([C@H]3C2=CO1)C(=O)[C@@H](C)[C@H](C)O	rel(6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione		chebi:37581	chebi:35681	chebi:55380	chebi:51689		chemspider	10270652;	;pmid	21548578	19461670;	;formula	C23H27ClO6;	;reaxys	21577525
chebi:80381				4-(3-Hydroxy-2-naphthyl)-2-oxobut-3-enoic acid		C14H10O4	LVEQUEJWJRJCST-AATRIKPKSA-N	InChI=1S/C14H10O4/c15-12(14(17)18)6-5-11-7-9-3-1-2-4-10(9)8-13(11)16/h1-8,16H,(H,17,18)/b6-5+	242.22680	OC(=O)C(=O)\\C=C\\c1cc2ccccc2cc1O				kegg	C16210;	;formula	C14H10O4
chebi:130266				3-[(3aR,4R,9bR)-1-(1,3-benzodioxol-5-ylmethyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		InChI=1S/C27H25N3O3/c28-13-17-2-1-3-19(10-17)20-5-6-23-22(12-20)27-21(24(15-31)29-23)8-9-30(27)14-18-4-7-25-26(11-18)33-16-32-25/h1-7,10-12,21,24,27,29,31H,8-9,14-16H2/t21-,24+,27-/m1/s1	439.507	C27H25N3O3	XYLNJKDQZFYWCE-SSEPRJSISA-N	C1CN([C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC=CC(=C4)C#N)CO)CC5=CC6=C(C=C5)OCO6				lincs	LSM-41815;	;formula	C27H25N3O3
chebi:117733				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		InChI=1S/C28H44F3N3O5/c1-19-16-34(20(2)18-35)27(37)23-15-22(32(4)5)10-11-24(23)39-21(3)9-7-8-14-38-25(19)17-33(6)26(36)12-13-28(29,30)31/h10-11,15,19-21,25,35H,7-9,12-14,16-18H2,1-6H3/t19-,20+,21+,25+/m1/s1	C28H44F3N3O5	IUWUHICBQVKRRR-VWEIPLKFSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	559.662		chebi:24995		lincs	LSM-29182;	;formula	C28H44F3N3O5
chebi:107154				6-methyl-N-(2-pyridinylmethylideneamino)-3-pyridinecarboxamide		240.261	InChI=1S/C13H12N4O/c1-10-5-6-11(8-15-10)13(18)17-16-9-12-4-2-3-7-14-12/h2-9H,1H3,(H,17,18)	XGDAYPNVUDKBHL-UHFFFAOYSA-N	C13H12N4O	CC1=NC=C(C=C1)C(=O)NN=CC2=CC=CC=N2		chebi:25529		lincs	LSM-18508;	;formula	C13H12N4O
chebi:73830				Asp-Phe		DF	Aspartyl-phenylalanine	alpha-aspartylphenylalanine	L-Aspartyl-L-phenylalanine	C13H16N2O5	L-alpha-Asp-L-Phe	YZQCXOFQZKCETR-UWVGGRQHSA-N	280.27650	N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O	InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1	L-alpha-aspartyl-L-phenylalanine	aspartylphenylalanine	Demethylaspartame	L-Asp-L-Phe		chebi:46761		cas	13433-09-5;	;hmdb	HMDB00706;	;pmid	22200573	23218487;	;formula	C13H16N2O5;	;reaxys	2817528
chebi:106749				1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		622.720	InChI=1S/C32H45F3N4O5/c1-21-18-39(22(2)20-40)30(41)27-17-26(37(4)5)14-15-28(27)44-23(3)9-7-8-16-43-29(21)19-38(6)31(42)36-25-12-10-24(11-13-25)32(33,34)35/h10-15,17,21-23,29,40H,7-9,16,18-20H2,1-6H3,(H,36,42)/t21-,22-,23+,29-/m0/s1	C32H45F3N4O5	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F	QSYAMXVABCSWEP-DGGNIJSCSA-N		chebi:24995		lincs	LSM-18104;	;formula	C32H45F3N4O5
chebi:114338				2-quinolinecarboxylic acid (1-oxo-1-phenylpropan-2-yl) ester		305.328	XBFWCUCWTYZLCK-UHFFFAOYSA-N	CC(C(=O)C1=CC=CC=C1)OC(=O)C2=NC3=CC=CC=C3C=C2	InChI=1S/C19H15NO3/c1-13(18(21)15-8-3-2-4-9-15)23-19(22)17-12-11-14-7-5-6-10-16(14)20-17/h2-13H,1H3	C19H15NO3		chebi:76224		lincs	LSM-25798;	;formula	C19H15NO3
chebi:33442				(S)-S-adenosyl-L-methionine		S-ADENOSYLMETHIONINE	(S)-[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium	C[S@@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	C15H23N6O5S	MEFKEPWMEQBLKI-FCKMPRQPSA-O	399.44656	InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27-/m0/s1		chebi:15414		beilstein	9671725;	;pdbechem	SAM;	;formula	C15H23N6O5S
chebi:112181				2-[2-(4-chlorophenyl)ethenyl]-4-(2-furanylmethylidene)-5-oxazolone		PVZQZNZPIBPPTG-UHFFFAOYSA-N	C16H10ClNO3	InChI=1S/C16H10ClNO3/c17-12-6-3-11(4-7-12)5-8-15-18-14(16(19)21-15)10-13-2-1-9-20-13/h1-10H	C1=COC(=C1)C=C2C(=O)OC(=N2)C=CC3=CC=C(C=C3)Cl	299.709				lincs	LSM-23593;	;formula	C16H10ClNO3
chebi:76254				naproxcinod		(S)-2-(6-Methoxy-2-naphthyl)propanoic acid 4-nitrooxybutyl ester	naproxcinodum	4-(nitrooxy)butyl (2S)-2-(6-methoxy-2-naphthyl)propanoate	Nitronaproxen	HCT 3012	347.36240	AZD3582	AKFJWRDCWYYTIG-ZDUSSCGKSA-N	AZD 3582	C18H21NO6	InChI=1S/C18H21NO6/c1-13(18(20)24-9-3-4-10-25-19(21)22)14-5-6-16-12-17(23-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m0/s1	naproxcinod	Naproxen-N-butyl nitrate	COc1ccc2cc(ccc2c1)[C@H](C)C(=O)OCCCCO[N+]([O-])=O		chebi:33308	chebi:48851		wikipedia	Naproxcinod;	;kegg	D09568;	;formula	C18H21NO6;	;cas	163133-43-5;	;patent	WO2009000723	WO2012152438	US2008269323;	;pmid	22870450	21545399	21275896	21371681	20828790	19557204	21439116	22425883	19798455	20677266	21542252	20722026	17596112	16784252	20202489	22852285	19411388	19393822	23060406	21272053	21756233	19392579	19733721	19446261;	;reaxys	8432594
chebi:84724				coelichelin(3-)		N(2)-(N(5)-formyl-N(5)-oxido-D-ornithyl)-N(5)-(N(5)-formyl-N(5)-oxido-D-ornithyl-D-allothreonyl)-N(5)-oxido-L-ornithine	C[C@@H](O)[C@@H](NC(=O)[C@H](N)CCCN([O-])C=O)C(=O)N([O-])CCC[C@H](NC(=O)[C@H](N)CCCN([O-])C=O)C(O)=O	C21H36N7O11	InChI=1S/C21H36N7O11/c1-13(31)17(25-19(33)15(23)6-3-9-27(38)12-30)20(34)28(39)10-4-7-16(21(35)36)24-18(32)14(22)5-2-8-26(37)11-29/h11-17,31H,2-10,22-23H2,1H3,(H,24,32)(H,25,33)(H,35,36)/q-3/t13-,14-,15-,16+,17-/m1/s1	562.55250	FARPHEKKOHSSQW-OVYGPGRDSA-N		chebi:24648		formula	C21H36N7O11
chebi:127866				(2S,3R)-2-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-6-carboxamide		C22H26N4O3	LWBQJMKYBYQDDB-RTBURBONSA-N	InChI=1S/C22H26N4O3/c1-15(2)24-21(29)25-13-22(14-25)19(16-8-4-3-5-9-16)18(12-27)26(22)20(28)17-10-6-7-11-23-17/h3-11,15,18-19,27H,12-14H2,1-2H3,(H,24,29)/t18-,19-/m1/s1	394.468	CC(C)NC(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)C3=CC=CC=N3)CO)C4=CC=CC=C4				lincs	LSM-39422;	;formula	C22H26N4O3
chebi:9710				trifluoperazine hydrochloride		InChI=1S/C21H24F3N3S.2ClH/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;;/h2-3,5-8,15H,4,9-14H2,1H3;2*1H	BXDAOUXDMHXPDI-UHFFFAOYSA-N	10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride	Trifluoperazine HCl	2-Trifluoromethyl-10-(3'-(1-methyl-4-piperazinyl)propyl)phenothiazine dihydrochloride	[H+].[H+].[Cl-].[Cl-].CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1	Trifluoroperazine dihydrochloride	Trifluperazine dihydrochloride	Trifluoperazine dihydrochloride	C21H26Cl2F3N3S	480.41797	C21H24F3N3S.2HCl				cas	440-17-5;	;drugbank	DB00831;	;kegg	D00799;	;beilstein	3820024;	;formula	C21H24F3N3S.2HCl	C21H26Cl2F3N3S
chebi:105771				2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c][1]benzopyran-9-yl)oxy]acetic acid butyl ester		330.376	C19H22O5	InChI=1S/C19H22O5/c1-3-4-8-22-17(20)11-23-15-9-12(2)10-16-18(15)13-6-5-7-14(13)19(21)24-16/h9-10H,3-8,11H2,1-2H3	QCSMTHWMEKZWDK-UHFFFAOYSA-N	CCCCOC(=O)COC1=CC(=CC2=C1C3=C(CCC3)C(=O)O2)C				lincs	LSM-17133;	;formula	C19H22O5
chebi:122371				N-[(2S,3R,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide		BFDDYBZFCVNWOI-QGPMSJSTSA-N	C20H21FN4O4	InChI=1S/C20H21FN4O4/c21-15-4-2-1-3-13(15)10-24-19(27)9-14-5-6-16(18(12-26)29-14)25-20(28)17-11-22-7-8-23-17/h1-8,11,14,16,18,26H,9-10,12H2,(H,24,27)(H,25,28)/t14-,16-,18-/m1/s1	C1=CC=C(C(=C1)CNC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=NC=CN=C3)F	400.404		chebi:37622		lincs	LSM-33814;	;formula	C20H21FN4O4
chebi:62015				L-Ala-gamma-D-Glu-meso-Dap-D-Ala		C18H31N5O9	L-alanyl-N-[(2R,6S)-6-amino-6-carboxy-1-{[(1R)-1-carboxyethyl]amino}-1-oxohexan-2-yl]-D-glutamine	461.46680	C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(O)=O)C(=O)N[C@H](C)C(O)=O)C(O)=O	L-Ala-gamma-D-Glu-Dap-D-Ala	InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/t8-,9+,10-,11+,12+/m0/s1	VFGFFQOPKZHQLZ-RNWYCLNJSA-N		chebi:48030		reaxys	15589905;	;formula	C18H31N5O9
chebi:119817				cyclopentanecarboxylic acid [4-(benzenesulfonyl)-2-tert-butyl-5-methyl-3-pyrazolyl] ester		C20H26N2O4S	InChI=1S/C20H26N2O4S/c1-14-17(27(24,25)16-12-6-5-7-13-16)18(22(21-14)20(2,3)4)26-19(23)15-10-8-9-11-15/h5-7,12-13,15H,8-11H2,1-4H3	CC1=NN(C(=C1S(=O)(=O)C2=CC=CC=C2)OC(=O)C3CCCC3)C(C)(C)C	390.498	BWPUVXPZSNGMBD-UHFFFAOYSA-N		chebi:35358		lincs	LSM-31261;	;formula	C20H26N2O4S
chebi:49093				keto-D-tagatose 1,6-bisphosphate		InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6-/m1/s1	keto-D-tagatose 1,6-bis(dihydrogen phosphate)	XPYBSIWDXQFNMH-PQLUHFTBSA-N	C6H14O12P2	340.11568	O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)C(=O)COP(O)(O)=O	1,6-di-O-phosphono-D-tagatose		chebi:16743		formula	C6H14O12P2
chebi:48994				quinolin-6-ol		OVYWMEWYEJLIER-UHFFFAOYSA-N	InChI=1S/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H	6-Hydroxyquinoline	Oc1ccc2ncccc2c1	145.15800	6-Chinolinol	C9H7NO	quinolin-6-ol	6-Quinolinol				cas	580-16-5;	;beilstein	113196;	;metacyc	CPD-15129;	;formula	C9H7NO;	;pmid	19190391	24681312
chebi:118482				2-[(2R,5R,6R)-5-benzamido-6-(hydroxymethyl)-2-oxanyl]acetic acid methyl ester		COC(=O)C[C@H]1CC[C@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2	FMDKDGDDTIJRQT-MCIONIFRSA-N	C16H21NO5	InChI=1S/C16H21NO5/c1-21-15(19)9-12-7-8-13(14(10-18)22-12)17-16(20)11-5-3-2-4-6-11/h2-6,12-14,18H,7-10H2,1H3,(H,17,20)/t12-,13-,14+/m1/s1	307.342				lincs	LSM-29931;	;formula	C16H21NO5
chebi:59464				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-alpha-Kdo		2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	Core oligosaccharide N. meningitis L3,7,9 type	InChI=1S/C58H100N3O48P/c1-14(70)60-25-30(79)27(76)20(9-65)94-50(25)107-49-47(109-110(91,92)93-4-3-59)36(85)39(17(73)6-62)99-56(49)105-46-38(87)55(100-40-16(72)5-58(90,57(88)89)108-42(40)19(75)8-64)101-41(18(74)7-63)48(46)106-53-35(84)33(82)44(24(13-69)98-53)103-54-37(86)45(29(78)22(11-67)96-54)104-51-26(61-15(2)71)31(80)43(23(12-68)97-51)102-52-34(83)32(81)28(77)21(10-66)95-52/h16-56,62-69,72-87,90H,3-13,59H2,1-2H3,(H,60,70)(H,61,71)(H,88,89)(H,91,92)/t16-,17+,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38+,39-,40-,41-,42-,43-,44-,45+,46-,47+,48-,49+,50-,51+,52+,53+,54+,55+,56-,58-/m1/s1	Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-4(GlcNAcalpha1-2Hep3PEAalpha1-3)Hepalpha1-5Kdoalpha	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->4)-[alpha-D-GlcNAc-(1->2)-3-PEA-L-alpha-D-Hep(1->3)]-L-alpha-D-Hep(1->5)-alphaKdo	1638.37970	PKRDBMVPRFCOMS-NLBRRBSPSA-N	L3, 7, 9 OS	C58H100N3O48P		chebi:77367		pmid	1910006;	;formula	C58H100N3O48P
chebi:110221				2-[(1S,3S,4aS,9aR)-6-[[(4-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		MPRUPAINZQILBH-PFSLXQJOSA-N	InChI=1S/C21H21FN2O6/c22-11-1-3-12(4-2-11)23-21(28)24-13-5-6-17-15(7-13)16-8-14(9-19(26)27)29-18(10-25)20(16)30-17/h1-7,14,16,18,20,25H,8-10H2,(H,26,27)(H2,23,24,28)/t14-,16-,18-,20+/m0/s1	416.400	C21H21FN2O6	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)F)CO)CC(=O)O				lincs	LSM-21670;	;formula	C21H21FN2O6
chebi:93721				2,4-difluoro-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide		InChI=1S/C16H9F8NO2/c17-9-3-6-11(12(18)7-9)13(26)25-10-4-1-8(2-5-10)14(27,15(19,20)21)16(22,23)24/h1-7,27H,(H,25,26)	KACYLRIMDWFDRT-UHFFFAOYSA-N	399.236	C1=CC(=CC=C1C(C(F)(F)F)(C(F)(F)F)O)NC(=O)C2=C(C=C(C=C2)F)F	C16H9F8NO2		chebi:22702		lincs	LSM-4214;	;formula	C16H9F8NO2
chebi:67441				ananolignan D		InChI=1S/C25H30O9/c1-11-12(2)21(34-13(3)26)15-9-17-23(33-10-32-17)25(31-7)19(15)18-14(20(11)27)8-16(28-4)22(29-5)24(18)30-6/h8-9,11-12,20-21,27H,10H2,1-7H3/t11-,12+,20-,21+/m0/s1	C25H30O9	(5S,6S,7R,8R)-5-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl acetate	COc1cc2[C@@H](O)[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC	474.50030	VMDLXEJHKASDPJ-YGGHMXSPSA-N		chebi:35618	chebi:35681	chebi:47622		pmid	21381710;	;formula	C25H30O9;	;reaxys	21534259
chebi:95749				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		509.621	InChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)10-7-11-28-19(12-24-25-28)16-34-21(17)14-26(3)35(31,32)22-9-6-5-8-20(22)33-4/h5-6,8-9,12,17-18,21,29H,7,10-11,13-16H2,1-4H3/t17-,18-,21-/m1/s1	QLGFDRXFQQZFKX-DBXWQHBBSA-N	C23H35N5O6S	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)[C@H](C)CO		chebi:24995		lincs	LSM-7128;	;formula	C23H35N5O6S
chebi:109925				4-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		JOUFKROXUSGCKL-PBDKAQRYSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO	520.645	C28H32N4O4S	InChI=1S/C28H32N4O4S/c1-20-16-32(21(2)19-33)37(34,35)28-12-11-24(23-9-7-22(15-29)8-10-23)14-26(28)36-27(20)18-31(3)17-25-6-4-5-13-30-25/h4-14,20-21,27,33H,16-19H2,1-3H3/t20-,21+,27-/m1/s1		chebi:18379		lincs	LSM-21352;	;formula	C28H32N4O4S
chebi:103254				LSM-14598		CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3C(=O)COC)CN2C1=O)CO)C(=O)NCC4=CC5=C(C=C4)OCO5	InChI=1S/C26H29N3O7/c1-3-4-16-6-7-18-24-23(25(32)27-10-15-5-8-20-21(9-15)36-14-35-20)17(12-30)19(11-28(18)26(16)33)29(24)22(31)13-34-2/h3-9,17,19,23-24,30H,10-14H2,1-2H3,(H,27,32)/t17-,19-,23+,24+/m0/s1	C26H29N3O7	HQJXANMCBMUVFV-BLCURXPKSA-N	495.525				lincs	LSM-14598;	;formula	C26H29N3O7
chebi:85371				4-hydroxy-1-isopentyl-N-(5-methyl-1,3-thiazol-2-yl)-2-oxoquinoline-3-carboxamide		SAFBTNFDWSUKPU-UHFFFAOYSA-N	Oprea1_644770	InChI=1S/C19H21N3O3S/c1-11(2)8-9-22-14-7-5-4-6-13(14)16(23)15(18(22)25)17(24)21-19-20-10-12(3)26-19/h4-7,10-11,23H,8-9H2,1-3H3,(H,20,21,24)	4-hydroxy-1-(3-methylbutyl)-N-(5-methyl-1,3-thiazol-2-yl)-2-oxo-1,2-dihydroquinoline-3-carboxamide	CC(C)CCn1c2ccccc2c(O)c(C(=O)Nc2ncc(C)s2)c1=O	371.45300	AC1LJIHV	AGN-PC-0AAEVU	C19H21N3O3S	BAS 00505051		chebi:29347		reaxys	26434481;	;formula	C19H21N3O3S;	;pmid	21390037
chebi:92284				benzoic acid [5-amino-1-(4-methoxyphenyl)sulfonyl-3-pyrazolyl] ester		C17H15N3O5S	InChI=1S/C17H15N3O5S/c1-24-13-7-9-14(10-8-13)26(22,23)20-15(18)11-16(19-20)25-17(21)12-5-3-2-4-6-12/h2-11H,18H2,1H3	FQICFDBMQBCJDT-UHFFFAOYSA-N	373.385	COC1=CC=C(C=C1)S(=O)(=O)N2C(=CC(=N2)OC(=O)C3=CC=CC=C3)N		chebi:36054		lincs	LSM-2342;	;formula	C17H15N3O5S
chebi:57856				S-adenosyl-L-homocysteine zwitterion		S-adenosyl-L-homocysteine	384.41100	InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1	5'-S-[(3S)-3-azaniumyl-3-carboxylatopropyl]-5'-thioadenosine	ZJUKTBDSGOFHSH-WFMPWKQPSA-N	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O	C14H20N6O5S				metacyc	ADENOSYL-HOMO-CYS;	;formula	C14H20N6O5S
chebi:81979				Trietazine		C9H16ClN5	HFBWPRKWDIRYNX-UHFFFAOYSA-N	229.71000	InChI=1S/C9H16ClN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3,(H,11,12,13,14)	CCNc1nc(Cl)nc(n1)N(CC)CC				cas	1912-26-1;	;kegg	C18814;	;formula	C9H16ClN5
chebi:98690				(2S,3S,3aR,9bR)-7-[4-[dimethylamino(oxo)methyl]phenyl]-3-(hydroxymethyl)-N-(2-methoxyethyl)-6-oxo-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CCCN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=C(C=C4)C(=O)N(C)C)[C@@H]([C@H]1C(=O)NCCOC)CO	InChI=1S/C27H36N4O5/c1-5-13-30-23-20(21(16-32)24(30)25(33)28-12-14-36-4)15-31-22(23)11-10-19(27(31)35)17-6-8-18(9-7-17)26(34)29(2)3/h6-11,20-21,23-24,32H,5,12-16H2,1-4H3,(H,28,33)/t20-,21-,23+,24-/m0/s1	MMSAETDDPZXZRS-ZQRMPTRQSA-N	496.600	C27H36N4O5				lincs	LSM-10069;	;formula	C27H36N4O5
chebi:120949				LSM-32392		CC12CCC3C1(COC2(C3)C(=O)NC4=CN=CC=C4)C	InChI=1S/C16H20N2O2/c1-14-10-20-16(8-11(14)5-6-15(14,16)2)13(19)18-12-4-3-7-17-9-12/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,18,19)	C16H20N2O2	272.343	NQOTWEWBZJOSEX-UHFFFAOYSA-N				lincs	LSM-32392;	;formula	C16H20N2O2
chebi:118536				2-[(2S,3S,6S)-3-[[(2-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-phenylphenyl)methyl]acetamide		489.539	C1=CC=C(C=C1)C2=CC=C(C=C2)CNC(=O)C[C@H]3C=C[C@@H]([C@H](O3)CO)NC(=O)NC4=CC=CC=C4F	CHMWYEVRTWMFCL-ZSQFBXSQSA-N	C28H28FN3O4	InChI=1S/C28H28FN3O4/c29-23-8-4-5-9-24(23)31-28(35)32-25-15-14-22(36-26(25)18-33)16-27(34)30-17-19-10-12-21(13-11-19)20-6-2-1-3-7-20/h1-15,22,25-26,33H,16-18H2,(H,30,34)(H2,31,32,35)/t22-,25+,26-/m1/s1				lincs	LSM-29985;	;formula	C28H28FN3O4
chebi:92003				3,5-dimethoxy-N-(1H-1,2,4-triazol-5-yl)benzamide		C11H12N4O3	COC1=CC(=CC(=C1)C(=O)NC2=NC=NN2)OC	InChI=1S/C11H12N4O3/c1-17-8-3-7(4-9(5-8)18-2)10(16)14-11-12-6-13-15-11/h3-6H,1-2H3,(H2,12,13,14,15,16)	RGKSDFUICNFMCO-UHFFFAOYSA-N	248.238		chebi:51681		lincs	LSM-1974;	;formula	C11H12N4O3
chebi:120182				2-[(2S,3R,6R)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		305.326	C16H19NO5	COC(=O)C[C@@H]1C=C[C@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2	GVTOYTHYWUUIIC-BFHYXJOUSA-N	InChI=1S/C16H19NO5/c1-21-15(19)9-12-7-8-13(14(10-18)22-12)17-16(20)11-5-3-2-4-6-11/h2-8,12-14,18H,9-10H2,1H3,(H,17,20)/t12-,13+,14+/m0/s1		chebi:22702		lincs	LSM-31625;	;formula	C16H19NO5
chebi:51689				enone		C3OR4	enones	52.03150	[*]\\C([*])=C(\\[*])C([*])=O		chebi:51721		wikipedia	Enone;	;formula	C3OR4
chebi:103970				3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)propanamide		TYWFUHXAJCCBFU-UHFFFAOYSA-N	C24H31N3O3S2	InChI=1S/C24H31N3O3S2/c1-5-26(6-2)13-14-27(24-25-23-19(4)16-18(3)17-21(23)31-24)22(28)12-15-32(29,30)20-10-8-7-9-11-20/h7-11,16-17H,5-6,12-15H2,1-4H3	CCN(CC)CCN(C1=NC2=C(C=C(C=C2S1)C)C)C(=O)CCS(=O)(=O)C3=CC=CC=C3	473.654				lincs	LSM-15323;	;formula	C24H31N3O3S2
chebi:65015				paromamine(3+)		JGSMDVGTXBPWIM-HKEUSBCWSA-Q	C12H28N3O7	326.36660	paromamine	InChI=1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/p+3/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1	(1R,2R,3S,4R,6S)-4,6-diammonio-2,3-dihydroxycyclohexyl 2-ammonio-2-deoxy-alpha-D-glucopyranoside	[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O	Neomycin D(3+)				metacyc	CPD-14125;	;formula	C12H28N3O7;	;pmid	17206729
chebi:59532				F420-0		coenzyme F420-0	QNHKLTYSDLGJSR-GQPBWUKJSA-N	C19H22N3O12P	5-O-{[(1S)-1-carboxyethoxy](hydroxy)phosphoryl}-1-deoxy-1-(8-hydroxy-2,4-dioxo-2H-pyrimido[4,5-b]quinolin-10(4H)-yl)-D-ribitol	InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,23-26H,6-7H2,1H3,(H,28,29)(H,31,32)(H,21,27,30)/t8-,13-,14+,15-/m0/s1	515.36460	C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(O)=O		chebi:25384		kegg	C19153;	;pmid	18252724	11888293;	;formula	C19H22N3O12P
chebi:94366				2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-1,2,4-triazol-3-one		CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl	VHVPQPYKVGDNFY-UHFFFAOYSA-N	C35H38Cl2N8O4	705.635	InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3				lincs	LSM-5032;	;formula	C35H38Cl2N8O4
chebi:103009				2,2,2-trifluoro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		467.505	InChI=1S/C19H28F3N3O5S/c1-12-8-23-13(2)10-30-16-7-14(24-31(27,28)11-19(20,21)22)5-6-15(16)18(26)25(3)9-17(12)29-4/h5-7,12-13,17,23-24H,8-11H2,1-4H3/t12-,13+,17-/m1/s1	BGDCTPQGAPJUMB-IIYDPXPESA-N	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C	C19H28F3N3O5S		chebi:24995		lincs	LSM-14355;	;formula	C19H28F3N3O5S
chebi:35388				mannarate(1-)		hydrogen mannarate	C6H9O8		chebi:48917	chebi:35695		formula	C6H9O8
chebi:31567				Ethoheptazine citrate		Ethoheptazine citrate	C16H23NO2.C6H8O7				cas	6700-56-7;	;kegg	D01435;	;formula	C16H23NO2.C6H8O7
chebi:11305				10-hydroxycaprate		omega-hydroxycaprate	YJCJVMMDTBEITC-UHFFFAOYSA-M	187.25606	10-hydroxydecanoate	OCCCCCCCCCC([O-])=O	omega-hydroxydecanoate	InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)/p-1	C10H19O3		chebi:76307		beilstein	4800124;	;metacyc	10-HYDROXYDECANOATE;	;formula	C10H19O3
chebi:100938				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide		C25H30N4O4	C1CN(CCC1CC2=CC=CC=C2)C(=O)C[C@@H]3C=C[C@H]([C@H](O3)CO)NC(=O)C4=NC=CN=C4	USGDOGGJJOICMT-QZNHQXDQSA-N	InChI=1S/C25H30N4O4/c30-17-23-21(28-25(32)22-16-26-10-11-27-22)7-6-20(33-23)15-24(31)29-12-8-19(9-13-29)14-18-4-2-1-3-5-18/h1-7,10-11,16,19-21,23,30H,8-9,12-15,17H2,(H,28,32)/t20-,21+,23+/m0/s1	450.531				lincs	LSM-12311;	;formula	C25H30N4O4
chebi:33761				pentonate		pentonates	pentonate	aldopentonates		chebi:22299		
chebi:127670				N-[[(2S,3S,4R)-3-[4-(1-cyclopentenyl)phenyl]-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide		C23H30N2O4	QFILKHAMRPHMJJ-URVUXULASA-N	InChI=1S/C23H30N2O4/c1-29-14-21(27)24-12-19-22(20(13-26)25(19)23(28)18-10-11-18)17-8-6-16(7-9-17)15-4-2-3-5-15/h4,6-9,18-20,22,26H,2-3,5,10-14H2,1H3,(H,24,27)/t19-,20+,22+/m1/s1	398.496	COCC(=O)NC[C@@H]1[C@@H]([C@@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4				lincs	LSM-39227;	;formula	C23H30N2O4
chebi:113216				1-[8-chloro-4-(1-naphthalenyl)-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]ethanone		InChI=1S/C24H20ClNO/c1-15(27)26-23-13-12-17(25)14-22(23)19-9-5-11-21(19)24(26)20-10-4-7-16-6-2-3-8-18(16)20/h2-10,12-14,19,21,24H,11H2,1H3	373.876	CC(=O)N1C(C2CC=CC2C3=C1C=CC(=C3)Cl)C4=CC=CC5=CC=CC=C54	MGIXZCJBXIHKQQ-UHFFFAOYSA-N	C24H20ClNO				lincs	LSM-24627;	;formula	C24H20ClNO
chebi:71508				fluvirucin A1		(3R,4S,7R,11S)-11-ethyl-3,7-dimethyl-2-oxoazacyclotetradecan-4-yl 3-amino-3,6-dideoxy-alpha-L-talopyranoside	C23H44N2O5	InChI=1S/C23H44N2O5/c1-5-17-9-6-8-14(2)11-12-18(15(3)22(28)25-13-7-10-17)30-23-21(27)19(24)20(26)16(4)29-23/h14-21,23,26-27H,5-13,24H2,1-4H3,(H,25,28)/t14-,15-,16+,17+,18+,19-,20-,21-,23+/m1/s1	428.60590	(2R,3S,6R,10S)-3-[(3-amino-3,6-dideoxy-alpha-L-talopyranosyl)-oxy]-2,6-dimethyl-10-ethyl-13-tridecanelactam	ZRJBXPCQRSLIKK-BDPAYSQHSA-N	[H][C@]1(O[C@@H](C)[C@@H](O)[C@@H](N)[C@H]1O)O[C@H]1CC[C@H](C)CCC[C@H](CC)CCCNC(=O)[C@@H]1C		chebi:24995		pmid	1880065	1938616;	;formula	C23H44N2O5
chebi:82542				Triethylene glycol diglycidyl ether		Etoglucid	InChI=1S/C12H22O6/c1(13-3-5-15-7-11-9-17-11)2-14-4-6-16-8-12-10-18-12/h11-12H,1-10H2	C(COCCOCC1CO1)OCCOCC1CO1	262.29950	UMILHIMHKXVDGH-UHFFFAOYSA-N	C12H22O6		chebi:32955		cas	1954-28-5;	;kegg	C19537	D07256;	;formula	C12H22O6
chebi:117664				N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C29H42N4O5	FBKKOHUHBUWDTB-LFYAFONDSA-N	526.669	InChI=1S/C29H42N4O5/c1-20-17-33(21(2)19-34)29(36)25-16-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)38-22(3)8-6-7-15-37-27(20)18-32(4)5/h9-14,16,20-22,27,34H,6-8,15,17-19H2,1-5H3,(H,31,35)/t20-,21-,22-,27-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-29113;	;formula	C29H42N4O5
chebi:106741				N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		InChI=1S/C30H45N3O6S/c1-21-10-13-26(14-11-21)40(36,37)31-25-12-15-28-27(17-25)30(35)33(23(3)20-34)18-22(2)29(19-32(5)6)38-16-8-7-9-24(4)39-28/h10-15,17,22-24,29,31,34H,7-9,16,18-20H2,1-6H3/t22-,23-,24+,29-/m1/s1	C30H45N3O6S	575.762	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)C	PRCUBQSECBZBSK-IDCDSMMUSA-N		chebi:24995		lincs	LSM-18096;	;formula	C30H45N3O6S
chebi:32310				Zephyranthine		VJILFEGOWCJNIK-DNZXADHWSA-N	O[C@@H]1CC2CCN3Cc4cc5OCOc5cc4C(C23)[C@@H]1O	289.327	C16H19NO4	InChI=1S/C16H19NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h4-5,8,11,14-16,18-19H,1-3,6-7H2/t8?,11-,14?,15?,16-/m1/s1	Zephyranthine				cas	2030-55-9;	;kegg	C12170;	;knapsack	C00029260;	;formula	C16H19NO4
chebi:74986				1,2-dioleoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-(9Z)-octadecenoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphoethanolamine zwitterion	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\\C=C/CCCCCCCC	MWRBNPKJOOWZPW-NYVOMTAGSA-N	744.03370	C41H78NO8P	InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1	2-azaniumylethyl (2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl phosphate	1-C18:1(omega-9)-2-C18:1(omega-9)-phosphatidylethanolamine zwitterion	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine		chebi:71728		formula	C41H78NO8P
chebi:103923				2-(2-amino-4-thiazolyl)cyclohexane-1,3-dione		C9H10N2O2S	C1CC(=O)C(C(=O)C1)C2=CSC(=N2)N	210.254	InChI=1S/C9H10N2O2S/c10-9-11-5(4-14-9)8-6(12)2-1-3-7(8)13/h4,8H,1-3H2,(H2,10,11)	AOVFNFDBPZZQBX-UHFFFAOYSA-N				lincs	LSM-15276;	;formula	C9H10N2O2S
chebi:76246				2-methyl-5-methylenefuran-3,4-dione		QNXPRMJHYUHYKW-UHFFFAOYSA-N	InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h4H,1H2,2H3	CC1OC(=C)C(=O)C1=O	126.11000	C6H6O3	2-methyl-5-methylenefuran-3,4(2H,5H)-dione		chebi:51869		formula	C6H6O3
chebi:110871				1-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		QSYAMXVABCSWEP-KOBSQPAKSA-N	622.720	C32H45F3N4O5	InChI=1S/C32H45F3N4O5/c1-21-18-39(22(2)20-40)30(41)27-17-26(37(4)5)14-15-28(27)44-23(3)9-7-8-16-43-29(21)19-38(6)31(42)36-25-12-10-24(11-13-25)32(33,34)35/h10-15,17,21-23,29,40H,7-9,16,18-20H2,1-6H3,(H,36,42)/t21-,22+,23+,29-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F		chebi:24995		lincs	LSM-22315;	;formula	C32H45F3N4O5
chebi:19338				2,4,6-trioxoheptanoate		171.12748	CC(=O)CC(=O)CC(=O)C([O-])=O	VAKFRAZWNDUNDE-UHFFFAOYSA-M	C7H7O5	InChI=1S/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)/p-1		chebi:35980		um-bbd_compid	c0157;	;formula	C7H7O5
chebi:55494				cefuzonam(1-)		(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	C16H14N7O5S4	[H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O	cefuzonam anion	7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-3,4-didehydrocepham-4-carboxylate	CXHKZHZLDMQGFF-ZSDSSEDPSA-M	InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/p-1/b21-9-/t10-,14-/m1/s1	512.58600		chebi:35757		formula	C16H14N7O5S4
chebi:62707				Man-1-2-Ins-1-P-Cer(d20:0/2-OH-24:0)		mannose-inositol-P-ceramide-B'	C56H110NO17P	(2S,3S)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate	1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl hydrogen phosphate]	MIPC-B'	1100.44290	InChI=1S/C56H110NO17P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-44(60)55(68)57-42(43(59)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)41-71-75(69,70)74-54-51(66)49(64)48(63)50(65)53(54)73-56-52(67)47(62)46(61)45(40-58)72-56/h42-54,56,58-67H,3-41H2,1-2H3,(H,57,68)(H,69,70)/t42-,43+,44?,45+,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1	MIPC-2'	CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC	DYHJLXRDZAQQKT-DOGSVZHBSA-N		chebi:25168		formula	C56H110NO17P
chebi:104963				3-methyl-5-[[1-oxo-2-(2-pyridinylmethylamino)ethyl]amino]thiophene-2,4-dicarboxylic acid diethyl ester		405.470	CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)CNCC2=CC=CC=N2	HKJUYDIDBIUBLJ-UHFFFAOYSA-N	C19H23N3O5S	InChI=1S/C19H23N3O5S/c1-4-26-18(24)15-12(3)16(19(25)27-5-2)28-17(15)22-14(23)11-20-10-13-8-6-7-9-21-13/h6-9,20H,4-5,10-11H2,1-3H3,(H,22,23)		chebi:22475		lincs	LSM-16326;	;formula	C19H23N3O5S
chebi:102043				(2R,3R,3aS,9bS)-1-[(2,5-difluorophenyl)methyl]-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-(5-pyrimidinyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		GNOSXJXTVJBPTF-PJIZGREPSA-N	C25H25F2N5O3	481.495	CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CN=CN=C4)[C@H]2N1CC5=C(C=CC(=C5)F)F)CO	InChI=1S/C25H25F2N5O3/c1-30(2)25(35)23-19(12-33)18-11-31-21(6-4-17(24(31)34)15-8-28-13-29-9-15)22(18)32(23)10-14-7-16(26)3-5-20(14)27/h3-9,13,18-19,22-23,33H,10-12H2,1-2H3/t18-,19-,22+,23-/m1/s1		chebi:22475		lincs	LSM-13403;	;formula	C25H25F2N5O3
chebi:70952				N-heptacosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		PEOKUHCGTNNBEN-JLPJUISDSA-N	C49H101N2O7P	CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	InChI=1S/C49H101N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32-35-38-41-48(53)50-46(44-58-59(55,56)57-43-42-51(4,5)6)49(54)47(52)40-37-34-31-29-28-30-33-36-39-45(2)3/h45-47,49,52,54H,7-44H2,1-6H3,(H-,50,53,55,56)/t46-,47+,49-/m0/s1	861.30920		chebi:70776		formula	C49H101N2O7P
chebi:127404				N-[[(2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide		C23H30N2O4	COCC(=O)NC[C@H]1[C@H]([C@@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4	InChI=1S/C23H30N2O4/c1-29-14-21(27)24-12-19-22(20(13-26)25(19)23(28)18-10-11-18)17-8-6-16(7-9-17)15-4-2-3-5-15/h4,6-9,18-20,22,26H,2-3,5,10-14H2,1H3,(H,24,27)/t19-,20-,22+/m0/s1	398.496	QFILKHAMRPHMJJ-JAXLGGSGSA-N				lincs	LSM-38962;	;formula	C23H30N2O4
chebi:34785				heptachlor		1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.0(2,6)]deca-3,8-diene	Heptamul	ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl	1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-4,7-methano-1H-indene	Heptachlorane	373.31560	C10H5Cl7	InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H	1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-1H-4,7-methanoindene	FRCCEHPWNOQAEU-UHFFFAOYSA-N	Heptachlor	3-chlorochlordene				wikipedia	Heptachlor;	;beilstein	2058523;	;kegg	C14185;	;formula	C10H5Cl7;	;cas	76-44-8;	;pmid	24577234	24177859;	;reaxys	2058523
chebi:49278				delta-selinene		4,8a-dimethyl-6-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene	6-isopropyl-4,8a-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene	CC(C)C1=CC2=C(C)CCCC2(C)CC1	(10xi)-eudesma-4,6-diene	204.35106	VEGYMPQCXPVQJY-UHFFFAOYSA-N	InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3	C15H24	delta-Selinen				beilstein	1939284;	;cas	28624-23-9;	;formula	C15H24
chebi:80658				all-trans-5,6-Epoxyretinoic acid		C20H28O3	all-trans-5,6-Epoxy-5,6-dihydroretinoic acid	KEEHJLBAOLGBJZ-WEDZBJJJSA-N	CC(\\C=C\\C12OC1(C)CCCC2(C)C)=C/C=C/C(C)=C/C(O)=O	InChI=1S/C20H28O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6,8-10,13-14H,7,11-12H2,1-5H3,(H,21,22)/b9-6+,13-10+,15-8+,16-14+	316.43450				kegg	C16680;	;formula	C20H28O3
chebi:95031				2-phenyl-N-(5-propan-2-yl-2-thiazolyl)acetamide		260.356	CC(C)C1=CN=C(S1)NC(=O)CC2=CC=CC=C2	InChI=1S/C14H16N2OS/c1-10(2)12-9-15-14(18-12)16-13(17)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,16,17)	C14H16N2OS	IGRZXNLKVUEFDM-UHFFFAOYSA-N		chebi:22160		lincs	LSM-6266;	;formula	C14H16N2OS
chebi:122820				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		441.544	C20H31N3O6S	InChI=1S/C20H31N3O6S/c1-13-10-23(30(6,26)27)14(2)12-29-18-8-7-16(21-15(3)24)9-17(18)20(25)22(4)11-19(13)28-5/h7-9,13-14,19H,10-12H2,1-6H3,(H,21,24)/t13-,14+,19-/m0/s1	VZXWWTHKMGUIJI-KSMMKXTCSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C		chebi:24995		lincs	LSM-34263;	;formula	C20H31N3O6S
chebi:84813				4-oxo-L-proline zwitterion		C5H7NO3	HFXAFXVXPMUQCQ-BYPYZUCNSA-N	129.11400	InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/t4-/m0/s1	4-oxo-L-proline	(2S)-4-oxopyrrolidin-1-ium-2-carboxylate	[O-]C(=O)[C@@H]1CC(=O)C[NH2+]1				formula	C5H7NO3
chebi:6798				metazachlor		Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl	STEPQTYSZVCJPV-UHFFFAOYSA-N	2-chloro-N-(2,6-dimethylphenyl)-N-(1H-pyrazol-1-ylmethyl)acetamide	277.74900	InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3	C14H16ClN3O				pesticides	metazachlor;	;kegg	C10948;	;formula	C14H16ClN3O;	;cas	67129-08-2;	;pmid	24500566	24646672	24630449;	;reaxys	621550
chebi:128318				(6S,7S,8S)-8-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-7-[4-(3-pyridinyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		WGGOFDUSRSVELN-XPNTWCBSSA-N	C1COCCC1C(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CN=CC=C5	InChI=1S/C24H27N3O4/c28-15-21-23(17-5-3-16(4-6-17)19-2-1-9-25-12-19)20-13-26(14-22(29)27(20)21)24(30)18-7-10-31-11-8-18/h1-6,9,12,18,20-21,23,28H,7-8,10-11,13-15H2/t20-,21-,23+/m1/s1	C24H27N3O4	421.490				lincs	LSM-39873;	;formula	C24H27N3O4
chebi:119432				LSM-30881		UOSMRAYIPQIEAB-DKGMKSHISA-N	InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-38-29(21)18-31(3)39(35,36)25-15-13-24(37-4)14-16-25/h5-16,21-22,29,33H,17-20H2,1-4H3/t21-,22+,29+/m0/s1	C30H36N2O6S	552.684	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO		chebi:35358		lincs	LSM-30881;	;formula	C30H36N2O6S
chebi:17800		chebi:21971	chebi:12722	chebi:7700		O-phosphoviomycin		[H][C@@]1(C[C@H](O)NC(=N)N1)[C@]1([H])NC(=O)\\C(NC(=O)[C@H](CO)NC(=O)[C@H](COP(O)(O)=O)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H](N)CCCN)=C\\NC(N)=O	KFNFRHMHJQINPB-GHXCTMGLSA-N	O-Phosphoviomycin	[(2S,5S,8Z,11S,15S)-8-[(carbamoylamino)methylene]-15-{[(3S)-3,6-diaminohexanoyl]amino}-11-[(4R,6S)-6-hydroxy-2-iminohexahydropyrimidin-4-yl]-5-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-2-yl]methyl dihydrogen phosphate	765.66990	InChI=1S/C25H44N13O13P/c26-3-1-2-10(27)4-16(40)32-12-6-30-23(46)18(11-5-17(41)37-24(28)36-11)38-20(43)13(7-31-25(29)47)33-21(44)14(8-39)34-22(45)15(35-19(12)42)9-51-52(48,49)50/h7,10-12,14-15,17-18,39,41H,1-6,8-9,26-27H2,(H,30,46)(H,32,40)(H,33,44)(H,34,45)(H,35,42)(H,38,43)(H3,28,36,37)(H3,29,31,47)(H2,48,49,50)/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1	C25H44N13O13P				kegg	C02574;	;formula	C25H44N13O13P
chebi:75411				2-methyl-6-geranylgeranyl-1,4-benzoquinol		C27H40O2	DOWCCBNJUZOLRJ-MLAGYPMBSA-N	396.60530	MGGBQ	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(O)cc(C)c1O	2-methyl-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]benzene-1,4-diol	6-geranylgeranyl-2-methylbenzene-1,4-diol	InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h10,12,14,16,18-19,28-29H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+				reaxys	4204572;	;formula	C27H40O2;	;pmid	18844774	22982400
chebi:52479				imidate		imidates	[*]O\\C([*])=N\\[*]	imino ether	CNOR3	42.01680		chebi:25698		formula	CNOR3
chebi:104347				N-[(5S,6S,9R)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		ORSJUXOXPPDIAU-GCKMJXCFSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	448.557	InChI=1S/C23H36N4O5/c1-15-11-27(22(29)13-25(4)5)16(2)14-32-20-10-18(24-17(3)28)8-9-19(20)23(30)26(6)12-21(15)31-7/h8-10,15-16,21H,11-14H2,1-7H3,(H,24,28)/t15-,16+,21+/m0/s1	C23H36N4O5		chebi:24995		lincs	LSM-15712;	;formula	C23H36N4O5
chebi:78701				(5alpha)-3-oxocholestan-26-oic acid		C27H44O3	dafachronic acid	InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h17-19,21-24H,5-16H2,1-4H3,(H,29,30)/t17-,18?,19+,21+,22-,23+,24+,26+,27-/m1/s1	VJABJEQGFJMMDO-DHOKGTGGSA-N	3-oxo-5alpha-cholestan-26-oic acid	(5alpha)-3-oxocholestan-26-oic acid	416.63650	C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C		chebi:78698		formula	C27H44O3
chebi:124635				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		557.628	InChI=1S/C26H34F3N3O5S/c1-17-13-32(18(2)16-33)25(34)12-20-11-22(30-38(4,35)36)9-10-23(20)37-24(17)15-31(3)14-19-5-7-21(8-6-19)26(27,28)29/h5-11,17-18,24,30,33H,12-16H2,1-4H3/t17-,18-,24-/m1/s1	YVPPWHBSXPUNSW-QZTZHPFYSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	C26H34F3N3O5S		chebi:35358		lincs	LSM-36077;	;formula	C26H34F3N3O5S
chebi:102191				1-[(4R,7S,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C28H37FN4O5/c1-6-13-30-28(36)31-20-11-12-24-22(14-20)26(34)32(4)16-25(37-5)18(2)15-33(19(3)17-38-24)27(35)21-9-7-8-10-23(21)29/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H2,30,31,36)/t18-,19+,25+/m0/s1	C28H37FN4O5	IESMZGXEKVWDTA-OSWQYVSFSA-N	528.617	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C		chebi:24995		lincs	LSM-13549;	;formula	C28H37FN4O5
chebi:17167		chebi:340	chebi:11000	chebi:18683		(R)-lactaldehyde		D-Lactaldehyde	D-lactaldehyde	(R)-Lactaldehyde	D-2-hydroxypropionaldehyde	(R)-lactaldehyde	C3H6O2	BSABBBMNWQWLLU-GSVOUGTGSA-N	InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m1/s1	[H]C(=O)[C@@H](C)O	74.07854	(2R)-2-hydroxypropanal	D-2-Hydroxypropionaldehyde		chebi:18419		kegg	C00937;	;reaxys	1719826;	;formula	C3H6O2
chebi:16176		chebi:13006	chebi:4220	chebi:21066		D-ornithine		D-ornithine	InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1	(R)-ornithine	C5H12N2O2	D-Ornithine	NCCC[C@@H](N)C(O)=O	132.16106	AHLPHDHHMVZTML-SCSAIBSYSA-N	(2R)-2,5-diaminopentanoic acid		chebi:16733	chebi:18257		cas	348-66-3;	;pdbechem	ORD;	;kegg	C00515;	;hmdb	HMDB03374;	;gmelin	431663;	;formula	C5H12N2O2;	;beilstein	1722297;	;metacyc	CPD-217;	;reaxys	1722297;	;pmid	21525873	24562332	24326351
chebi:6584				luteolinidin		Oc1cc(O)c2ccc([o+]c2c1)-c1ccc(O)c(O)c1	Luteolinidin	C15H11O5	GDNIGMNXEKGFIP-UHFFFAOYSA-O	InChI=1S/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7H,(H3-,16,17,18,19)/p+1	271.24484	2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium		chebi:16366		kegg	C08652;	;knapsack	C00006611;	;formula	C15H11O5
chebi:69324				rel-(7S,8S,7'R,8'R)-3,3',4,4',5,5'-hexamethoxy-7.O.7',8.8'-lignan		rel-(2R,3R,4S,5S)-3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane	COc1cc(cc(OC)c1OC)[C@H]1O[C@H]([C@H](C)[C@@H]1C)c1cc(OC)c(OC)c(OC)c1	(2R,3R,4S,5S)-3,4-Dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)tetrahydrofuran	432.50670	C24H32O7	InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3/t13-,14+,21-,22+	ZPINJJOPURFFNV-DQEHQXCCSA-N				pmid	21846089;	;formula	C24H32O7
chebi:67156				fumigaclavine B		InChI=1S/C16H20N2O/c1-9-8-18(2)13-6-10-7-17-12-5-3-4-11(14(10)12)15(13)16(9)19/h3-5,7,9,13,15-17,19H,6,8H2,1-2H3/t9-,13+,15+,16-/m0/s1	256.34280	[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])[C@@H](O)[C@@H](C)CN2C	(8beta,9beta)-6,8-dimethylergolin-9-ol	C16H20N2O	JUXRVSRUBIFVKE-CIGJXOAISA-N				cas	6879-93-2;	;metacyc	CPD-12330;	;formula	C16H20N2O;	;pmid	19672909	19382708
chebi:66313				rostratin D		GCSPJPVOPHGWRM-XPMVLQEKSA-N	InChI=1S/C18H20N2O6S4/c21-7-1-9(27)13(23)11-5(7)3-17-15(25)20-12-6(8(22)2-10(28)14(12)24)4-18(20,30-29-17)16(26)19(11)17/h5-6,9-14,23-24,27-28H,1-4H2/t5-,6-,9-,10-,11-,12-,13+,14+,17-,18-/m1/s1	(3R,4R,4aR,6aR,7aS,10R,11R,11aR,13aR,14aR)-4,11-dihydroxy-3,10-disulfanyldecahydro-1H,7H-6a,13a-epidithiopyrazino[1,2-a:4,5-a']diindole-1,6,8,13(7aH)-tetrone	488.62100	C18H20N2O6S4	[H][C@]12C[C@@]34SS[C@]5(C[C@]6([H])C(=O)C[C@@H](S)[C@H](O)[C@]6([H])N5C3=O)C(=O)N4[C@@]1([H])[C@@H](O)[C@H](S)CC2=O		chebi:3992	chebi:35681	chebi:35489	chebi:24995	chebi:23853		chemspider	9663501;	;reaxys	10741156;	;formula	C18H20N2O6S4;	;pmid	15332857
chebi:111827				2-[(3R,6aR,8R,10aR)-1-(cyclopentylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide		CN(C)CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2CC3CCCC3)O	QGGFARYSPQJNIH-NCYKPQTJSA-N	C22H41N3O4	411.579	InChI=1S/C22H41N3O4/c1-24(2)11-5-10-23-22(27)12-19-8-9-20-21(29-19)16-28-15-18(26)14-25(20)13-17-6-3-4-7-17/h17-21,26H,3-16H2,1-2H3,(H,23,27)/t18-,19-,20-,21+/m1/s1				lincs	LSM-23240;	;formula	C22H41N3O4
chebi:89518				PC(14:0/20:2(11Z,14Z))		Phosphatidylcholine(14:0/20:2)	PC(34:2)	Phosphatidylcholine(14:0/20:2n6)	Phosphatidylcholine(34:2)	PC(14:0/20:2)	IRYMXEVDAKMFIF-YBLKGUNISA-N	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Lecithin	758.062	GPCho(14:0/20:2n6)	C42H80NO8P	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h14,16,19-20,40H,6-13,15,17-18,21-39H2,1-5H3/b16-14-,20-19-/t40-/m1/s1	PC(14:0/20:2n6)	GPCho(14:0/20:2)	PC(14:0/20:2w6)	1-Myristoyl-2-eicosadienoyl-sn-glycero-3-phosphocholine	GPCho(14:0/20:2w6)	GPCho(34:2)	Phosphatidylcholine(14:0/20:2w6)	(2-{[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	PC aa C34:2		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07880;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H80NO8P;	;pmid	24023812
chebi:118324				1-[(2R,3S,6R)-6-[2-(4-cyclohexyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(3,4-dichlorophenyl)urea		UESSXGKYQCVSOE-AGHHOFFYSA-N	InChI=1S/C23H31Cl2N5O3/c24-18-8-6-16(12-19(18)25)26-23(32)27-20-9-7-17(33-22(20)14-31)10-11-30-13-21(28-29-30)15-4-2-1-3-5-15/h6,8,12-13,15,17,20,22,31H,1-5,7,9-11,14H2,(H2,26,27,32)/t17-,20+,22+/m1/s1	C1CCC(CC1)C2=CN(N=N2)CC[C@H]3CC[C@@H]([C@@H](O3)CO)NC(=O)NC4=CC(=C(C=C4)Cl)Cl	496.431	C23H31Cl2N5O3				lincs	LSM-29773;	;formula	C23H31Cl2N5O3
chebi:93272				3-[[4-(2,3-dimethylphenyl)-1-piperazinyl]-oxomethyl]-N,N-dimethyl-4-(1-pyrrolidinyl)benzenesulfonamide		InChI=1S/C25H34N4O3S/c1-19-8-7-9-23(20(19)2)28-14-16-29(17-15-28)25(30)22-18-21(33(31,32)26(3)4)10-11-24(22)27-12-5-6-13-27/h7-11,18H,5-6,12-17H2,1-4H3	VRSJAHQGJHDACS-UHFFFAOYSA-N	CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)S(=O)(=O)N(C)C)N4CCCC4)C	C25H34N4O3S	470.629				lincs	LSM-3623;	;formula	C25H34N4O3S
chebi:79869				3beta-Methoxyandrost-5-en-16beta-ol		InChI=1S/C20H32O2/c1-19-8-7-17-16(18(19)11-14(21)12-19)5-4-13-10-15(22-3)6-9-20(13,17)2/h4,14-18,21H,5-12H2,1-3H3/t14-,15-,16+,17-,18-,19+,20-/m0/s1	CO[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C[C@@H](O)C[C@H]4[C@@H]3CC=C2C1	C20H32O2	OUMKTFKBXXEGOM-ZPNXQJJCSA-N	304.46690				kegg	C15367;	;formula	C20H32O2
chebi:98681				(2R,3S,4R)-2-cyano-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide		InChI=1S/C21H27N3O2/c1-2-12-23-21(26)24-18(13-22)20(19(24)14-25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h6,8-11,18-20,25H,2-5,7,12,14H2,1H3,(H,23,26)/t18-,19-,20-/m0/s1	BSUDBHASFVKNIG-UFYCRDLUSA-N	C21H27N3O2	353.459	CCCNC(=O)N1[C@H]([C@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO				lincs	LSM-10060;	;formula	C21H27N3O2
chebi:129661				N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		InChI=1S/C29H47N5O5/c1-20-17-34(21(2)19-35)28(37)24-16-23(30-27(36)12-9-15-32(3)4)13-14-25(24)39-26(20)18-33(5)29(38)31-22-10-7-6-8-11-22/h13-14,16,20-22,26,35H,6-12,15,17-19H2,1-5H3,(H,30,36)(H,31,38)/t20-,21-,26-/m1/s1	HVZAAXCGJPPTNA-IPVFLDMMSA-N	C29H47N5O5	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	545.715				lincs	LSM-41212;	;formula	C29H47N5O5
chebi:64452				2-diazoniobenzenesulfonate		2-diazoniobenzenesulfonate	184.17300	FVBQLLGDMXIQEI-UHFFFAOYSA-N	o-diazoniobenzenesulfonate	C6H4N2O3S	o-azobenzenesulfonate	1-benzenediazonium-2-sulfonate	ortho-azobenzenesulfonate	InChI=1S/C6H4N2O3S/c7-8-5-3-1-2-4-6(5)12(9,10)11/h1-4H	[O-]S(=O)(=O)c1ccccc1[N+]#N				pmid	13912955;	;formula	C6H4N2O3S;	;reaxys	3673217
chebi:90530				9-cyclopentyl-N(8)-(2-fluorophenyl)-N(2)-(4-methoxyphenyl)-9H-purine-2,8-diamine		C=1(F)C=CC=CC1NC2=NC3=C(N=C(N=C3)NC4=CC=C(C=C4)OC)N2C5CCCC5	InChI=1S/C23H23FN6O/c1-31-17-12-10-15(11-13-17)26-22-25-14-20-21(29-22)30(16-6-2-3-7-16)23(28-20)27-19-9-5-4-8-18(19)24/h4-5,8-14,16H,2-3,6-7H2,1H3,(H,27,28)(H,25,26,29)	IMFVPVKPQOQCBY-UHFFFAOYSA-N	9-cyclopentyl-N(8)-(2-fluorophenyl)-N(2)-(4-methoxyphenyl)-9H-purine-2,8-diamine	C23H23FN6O	418.468		chebi:25235		pdbechem	JBI;	;pmid	22226655;	;formula	C23H23FN6O;	;reaxys	12671863
chebi:107835				5-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine		InChI=1S/C17H15N3O3/c1-10-3-5-13(11(2)7-10)18-17-20-19-16(23-17)12-4-6-14-15(8-12)22-9-21-14/h3-8H,9H2,1-2H3,(H,18,20)	SWIUQBFXLZSMJW-UHFFFAOYSA-N	C17H15N3O3	CC1=CC(=C(C=C1)NC2=NN=C(O2)C3=CC4=C(C=C3)OCO4)C	309.320				lincs	LSM-19212;	;formula	C17H15N3O3
chebi:102378				LSM-13729		InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20+,21-,22+/m0/s1	C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC	C25H35N3O6	XYLRKRISJMFHFX-OAVQTBGQSA-N	473.563		chebi:24995		lincs	LSM-13729;	;formula	C25H35N3O6
chebi:133448				oxo-fatty acyl-L-carnitine		188.201	C8H14NO4R	C([C@@H](CC([O-])=O)OC(=O)*)[N+](C)(C)C	an oxo-fatty acyl-L-carnitine		chebi:75659		formula	C8H14NO4R
chebi:96469				LSM-7848		InChI=1S/C26H33N3O5/c1-5-7-19-11-22-24(27-12-19)34-23(17(2)13-29(25(22)31)18(3)16-30)15-28(4)14-20-8-6-9-21(10-20)26(32)33/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,32,33)/t17-,18-,23-/m1/s1	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)CC3=CC=CC(=C3)C(=O)O)C)[C@H](C)CO	467.558	C26H33N3O5	FNIHZEFWPVWWQI-PMAPCBKXSA-N		chebi:22723		lincs	LSM-7848;	;formula	C26H33N3O5
chebi:79427				1-Methyl-6-(1,2,3,4-tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone		C16H17NO2	Cn1c(cccc1=O)C1CCc2cc(O)ccc2C1	InChI=1S/C16H17NO2/c1-17-15(3-2-4-16(17)19)13-6-5-12-10-14(18)8-7-11(12)9-13/h2-4,7-8,10,13,18H,5-6,9H2,1H3	255.31170	APBIVLKQBBISBA-UHFFFAOYSA-N				kegg	C14901;	;formula	C16H17NO2
chebi:77140				1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-)		(2R)-3-(octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonatooxy)cyclohexyl phosphate	1020.04520	1-octadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-)	18:0/18:2(omega-9) PtdIns 4,5P2(5-)	InChI=1S/C45H87O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h18,20,37,40-45,48-50H,3-17,19,21-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/p-5/b20-18-/t37-,40-,41+,42+,43-,44-,45-/m1/s1	1-octadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate	C45H82O19P3	1-stearoyl-2-oleoyl-phosphatidylinositol 4,5-biphosphate(5-)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	BWAQTKMFCCUVOJ-MDCBNCSGSA-I		chebi:58456		formula	C45H82O19P3
chebi:69220				fatsicarpain E		CC1(C)CC[C@@]2(CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)C2=C1)C(O)=O	C30H48O4	TZKAUVVTNXKRNY-GKNIEUGRSA-N	472.69970	rel-(3R,11R)-3,11-dihydroxyolean-18-en-28-oic acid	InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)17-25)16-20(31)23-27(5)10-9-22(32)26(3,4)21(27)8-11-29(23,28)7/h17-18,20-23,31-32H,8-16H2,1-7H3,(H,33,34)/t18-,20-,21+,22-,23-,27+,28-,29-,30+/m1/s1		chebi:35868		pmid	21766884;	;formula	C30H48O4;	;reaxys	21876588
chebi:85557				trans-3-cis-5-octadienoyl-CoA		CC\\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(3E,5Z)-octadienoyl-CoA	trans-3-cis-5-octadienoyl-coenzyme A	InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h5-8,16-18,22-24,28,39-40H,4,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b6-5-,8-7+/t18-,22-,23-,24+,28-/m1/s1	(3E,5Z)-octadienoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(3E,5Z)-octa-3,5-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}	XMHCCMXYCWOYHF-GRQFGQEHSA-N	889.69900	C29H46N7O17P3S		chebi:61907	chebi:51006	chebi:85559		formula	C29H46N7O17P3S
chebi:100051				LSM-11430		InChI=1S/C27H28FN3O3/c1-16(17-8-4-3-5-9-17)29-26(33)24-20(15-32)23-14-31-22(25(24)30(23)2)13-12-19(27(31)34)18-10-6-7-11-21(18)28/h3-13,16,20,23-25,32H,14-15H2,1-2H3,(H,29,33)/t16-,20-,23-,24+,25+/m1/s1	C27H28FN3O3	C[C@H](C1=CC=CC=C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CC=CC=C5F)[C@@H]2N3C)CO	XOPHINQZQCNQKH-XDPKZGBUSA-N	461.529				lincs	LSM-11430;	;formula	C27H28FN3O3
chebi:76900				(3R,11Z)-3-hydroxyoctadecenoyl-CoA		C39H68N7O18P3S	SCDXBWNPJAGEEK-ORSZBQJQSA-N	InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-28,32-34,38,47,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b10-9-/t27-,28-,32-,33-,34+,38-/m1/s1	(R)-3-hydroxy-(11Z)-octadecenoyl-coenzyme A	(3R,11Z)-3-hydroxyoctadecenoyl-coenzyme A	CCCCCC\\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(R)-3-hydroxy-(11Z)-octadecenoyl-CoA	1047.98000	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,11Z)-3-hydroxyoctadec-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:33184	chebi:15456	chebi:51006		formula	C39H68N7O18P3S
chebi:17426		chebi:2051	chebi:12120	chebi:12121	chebi:20564		5-dehydro-D-gluconic acid		5-Dehydrogluconate	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/t3-,4+,5-/m1/s1	IZSRJDGCGRAUAR-MROZADKFSA-N	5-dehydro-D-gluconate	OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O	194.13940	C6H10O7	D-xylo-hex-5-ulosonic acid	5-Dehydro-D-gluconate		chebi:33752	chebi:24963		kegg	C01062;	;formula	C6H10O7
chebi:121506				N-[3-[4-(2,5-dimethylphenyl)-1-piperazinyl]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide		NIQATHJCBKDUBY-UHFFFAOYSA-N	450.574	C26H34N4O3	InChI=1S/C26H34N4O3/c1-18-6-8-23-21(15-18)28-26(32)24(33-23)17-25(31)27-9-4-10-29-11-13-30(14-12-29)22-16-19(2)5-7-20(22)3/h5-8,15-16,24H,4,9-14,17H2,1-3H3,(H,27,31)(H,28,32)	CC1=CC2=C(C=C1)OC(C(=O)N2)CC(=O)NCCCN3CCN(CC3)C4=C(C=CC(=C4)C)C				lincs	LSM-32949;	;formula	C26H34N4O3
chebi:6598				Lycopsamine		C15H25NO5	SFVVQRJOGUKCEG-ZGFBFQLVSA-N	InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1	CC(C)[C@](O)([C@H](C)O)C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12	Lycopsamine	9-Viridiflorylretronecine	299.363				cas	10285-07-1;	;kegg	C10347;	;knapsack	C00002099;	;formula	C15H25NO5
chebi:98615				2-[(2R,4aR,12aS)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1R)-1-phenylethyl]acetamide		InChI=1S/C27H34N4O5/c1-4-28-27(34)30-19-10-13-23-21(14-19)26(33)31(3)22-12-11-20(36-24(22)16-35-23)15-25(32)29-17(2)18-8-6-5-7-9-18/h5-10,13-14,17,20,22,24H,4,11-12,15-16H2,1-3H3,(H,29,32)(H2,28,30,34)/t17-,20-,22-,24-/m1/s1	YBRLGVDHYMUGPQ-PWFRSZSWSA-N	C27H34N4O5	CCNC(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@@H](CC[C@@H](O3)CC(=O)N[C@H](C)C4=CC=CC=C4)N(C2=O)C	494.584		chebi:35618		lincs	LSM-9994;	;formula	C27H34N4O5
chebi:105052				N-(2-furanylmethyl)-N-[(7-methyl-4-tetrazolo[1,5-a]quinolinyl)methyl]-2-phenoxyacetamide		DJYCSZBSFTYFEZ-UHFFFAOYSA-N	C24H21N5O3	CC1=CC2=C(C=C1)N3C(=NN=N3)C(=C2)CN(CC4=CC=CO4)C(=O)COC5=CC=CC=C5	InChI=1S/C24H21N5O3/c1-17-9-10-22-18(12-17)13-19(24-25-26-27-29(22)24)14-28(15-21-8-5-11-31-21)23(30)16-32-20-6-3-2-4-7-20/h2-13H,14-16H2,1H3	427.456				lincs	LSM-16415;	;formula	C24H21N5O3
chebi:104350				N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		C23H31N5O4	441.524	WHHUAOMDORXOMQ-ZOCZFRKYSA-N	InChI=1S/C23H31N5O4/c1-15-12-27(3)16(2)14-32-20-10-17(26-22(29)19-11-24-8-9-25-19)6-7-18(20)23(30)28(4)13-21(15)31-5/h6-11,15-16,21H,12-14H2,1-5H3,(H,26,29)/t15-,16-,21+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-15715;	;formula	C23H31N5O4
chebi:67082				phosphatidylcholine O-44:6		PC O-44:6	C52H94NO7P	phosphatidylcholine(O-44:6)	875.67675	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	PC(O-44:6)	GPCho(O-44:6)		chebi:68489		formula	C52H94NO7P
chebi:133641				Ile-Gly zwitterion		L-Ile-Gly zwitterion	{[(2S,3S)-2-azaniumyl-3-methylpentanoyl]amino}acetate	UCGDDTHMMVWVMV-FSPLSTOPSA-N	[NH3+][C@H](C(=O)NCC(=O)[O-])[C@@H](C)CC	isoleucylglycine zwitterion	188.225	L-isoleucylglycine zwitterion	InChI=1S/C8H16N2O3/c1-3-5(2)7(9)8(13)10-4-6(11)12/h5,7H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t5-,7-/m0/s1	C8H16N2O3		chebi:90799		formula	C8H16N2O3
chebi:72407				lysophosphatidylserine 16:2(1-)		lysophosphatidylserine(16:2)	LPS 16:2	LPS(16:2)	Lyso-PS(16:2)	C22H39NO9P	492.5224	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68497		formula	C22H39NO9P
chebi:53584				poly(N,N-diethylacrylamide) macromolecule		polyDEAm	PDEAAm	poly(N,N-diethylacrylamide)	polyDEAAm	poly[1-(diethylcarbamoyl)ethylene]	PDEAm	(C7H13NO)n	poly(N,N-diethyl acrylamide)				beilstein	8473529	9613798	10151125;	;formula	(C7H13NO)n
chebi:120946				1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)thiourea		InChI=1S/C16H16N2O2S/c1-11-4-2-3-5-13(11)18-16(21)17-9-12-6-7-14-15(8-12)20-10-19-14/h2-8H,9-10H2,1H3,(H2,17,18,21)	C16H16N2O2S	CC1=CC=CC=C1NC(=S)NCC2=CC3=C(C=C2)OCO3	300.377	GRMBIPFDBFYYHD-UHFFFAOYSA-N				lincs	LSM-32389;	;formula	C16H16N2O2S
chebi:99973				2-fluoro-N-[(2S,3S)-4-[[(2R)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methylbenzamide		InChI=1S/C24H33FN2O5S/c1-17-10-12-20(13-11-17)33(30,31)27(19(3)16-28)14-18(2)23(32-5)15-26(4)24(29)21-8-6-7-9-22(21)25/h6-13,18-19,23,28H,14-16H2,1-5H3/t18-,19+,23+/m0/s1	C24H33FN2O5S	NDGBDPWBOPYDPZ-YCRNBWNJSA-N	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H](C)[C@@H](CN(C)C(=O)C2=CC=CC=C2F)OC)[C@H](C)CO	480.595		chebi:35358		lincs	LSM-11352;	;formula	C24H33FN2O5S
chebi:16357		chebi:11739	chebi:1440	chebi:19942		3-(pyrazol-1-yl)-L-alanine		N[C@@H](Cn1cccn1)C(O)=O	beta-Pyrazol-1-ylalanine	3-(Pyrazol-1-yl)-L-alanine	155.15460	PIGOPELHGLPKLL-YFKPBYRVSA-N	3-(1H-pyrazol-1-yl)-L-alanine	3-(pyrazol-1-yl)-L-alanine	beta-pyrazol-1-ylalanine	InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1	C6H9N3O2		chebi:83822		cas	10162-27-3;	;kegg	C01162;	;knapsack	C00001390;	;formula	C6H9N3O2
chebi:73000				1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine		Phosphatidylcholine(16:0/18:0)	PZNPLUBHRSSFHT-RRHRGVEJSA-N	1-palmitoyl-2-stearoylphosphatidylcholine	1-palmitoyl-2-stearoyl-sn-glycero-3-phosphorylcholine	PC(16:0/18:0)	PC(34:0)	GPCho(16:0/18:0)	1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine	1-palmitoyl-2-stearoyl-GPC (16:0/18:0)	C42H84NO8P	GPC(16:0/18:0)	GPCho(34:0)	Phosphatidylcholine(34:0)	(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	762.09200	[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1	(2R)-3-(palmitoyloxy)-2-(stearoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	1-palmitoyl-2-stearoyl-GPC		chebi:66855		hmdb	HMDB07970;	;reaxys	6258557;	;formula	C42H84NO8P;	;lipid_maps_instance	LMGP01010573
chebi:111974				2-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	InChI=1S/C23H34F3N3O5/c1-15-11-29(9-8-23(24,25)26)16(2)13-34-19-10-17(27-21(30)14-32-4)6-7-18(19)22(31)28(3)12-20(15)33-5/h6-7,10,15-16,20H,8-9,11-14H2,1-5H3,(H,27,30)/t15-,16+,20+/m0/s1	489.529	C23H34F3N3O5	KMNKNOWYKUKVAH-RZQQEMMASA-N		chebi:24995		lincs	LSM-23387;	;formula	C23H34F3N3O5
chebi:127584				[(1S,2aR,8bR)-2-[(4-methoxyphenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol		UXXSKSIMPYZVFE-IPMKNSEASA-N	310.391	COC1=CC=C(C=C1)CN2[C@H]3CNC4=CC=CC=C4[C@H]3[C@H]2CO	InChI=1S/C19H22N2O2/c1-23-14-8-6-13(7-9-14)11-21-17-10-20-16-5-3-2-4-15(16)19(17)18(21)12-22/h2-9,17-20,22H,10-12H2,1H3/t17-,18+,19+/m0/s1	C19H22N2O2				lincs	LSM-39141;	;formula	C19H22N2O2
chebi:70229				Izumiphenazine B		UOIYCAXBKQXVOD-SNVBAGLBSA-N	468.41770	[H][C@@]1(CC(=O)c2nc3c(O)cccc3nc2C1)c1c(O)cc(C(O)=O)c2nc3cccc(O)c3nc12	InChI=1S/C25H16N4O6/c30-15-5-1-3-12-21(15)28-23-14(26-12)7-10(8-18(23)33)19-17(32)9-11(25(34)35)20-24(19)29-22-13(27-20)4-2-6-16(22)31/h1-6,9-10,30-32H,7-8H2,(H,34,35)/t10-/m1/s1	C25H16N4O6				pmid	21090727;	;formula	C25H16N4O6
chebi:106807				4-chloro-N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C30H44ClN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22-,23+,29+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl	C30H44ClN3O6S	610.207	LZRQCLPDICKWHD-UJUOIFIWSA-N		chebi:24995		lincs	LSM-18162;	;formula	C30H44ClN3O6S
chebi:97935				(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide		GFSIQHCCTSVNND-XEYPJELSSA-N	383.485	C1CCC(=CC1)C2=CC=C3[C@H]4[C@@H](CN3C2=O)[C@@H]([C@H](N4)C(=O)NCC5CC5)CO	C22H29N3O3	InChI=1S/C22H29N3O3/c26-12-17-16-11-25-18(9-8-15(22(25)28)14-4-2-1-3-5-14)19(16)24-20(17)21(27)23-10-13-6-7-13/h4,8-9,13,16-17,19-20,24,26H,1-3,5-7,10-12H2,(H,23,27)/t16-,17-,19+,20-/m0/s1		chebi:22475		lincs	LSM-9314;	;formula	C22H29N3O3
chebi:66920				2-nitro-p-toluidine		C7H8N2O2	3-Nitro-4-toluidine	Cc1ccc(N)c(c1)[N+]([O-])=O	3-Nitro-4-aminotoluene	m-nitro-p-aminotoluene	1-Amino-2-nitro-4-methylbenzene	4-methyl-2-nitroaniline	4-Amino-3-nitrotoluene	DLURHXYXQYMPLT-UHFFFAOYSA-N	4-Methyl-6-nitroaniline	2-Nitro-4-methylaniline	152.15060	InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3	4-Methyl-2-nitrobenzenamine				cas	89-62-3;	;reaxys	879506;	;formula	C7H8N2O2;	;pmid	1650428
chebi:39669		chebi:39656	chebi:4538		diflunisal		250.19760	2',4'-difluoro-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid	InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)	C13H8F2O3	OC(=O)c1cc(ccc1O)-c1ccc(F)cc1F	Diflunisal	5-(2,4-difluorophenyl)salicylic acid	2-(hydroxy)-5-(2,4-difluorophenyl)benzoic acid	Dolobid	HUPFGZXOMWLGNK-UHFFFAOYSA-N	2',4'-difluoro-4-hydroxy-3-biphenylcarboxylic acid		chebi:25389		wikipedia	Diflunisal;	;lincs	LSM-2490;	;kegg	D00130	C01691;	;hmdb	HMDB14999;	;formula	250.19760	C13H8F2O3;	;cas	22494-42-4;	;drugbank	DB00861;	;pdbechem	1FL;	;pmid	23416065	23144359;	;reaxys	2654431
chebi:115460				2-nitrobenzoic acid [[amino(2-pyridinyl)methylidene]amino] ester		CAPDMQCHOWSAMU-UHFFFAOYSA-N	InChI=1S/C13H10N4O4/c14-12(10-6-3-4-8-15-10)16-21-13(18)9-5-1-2-7-11(9)17(19)20/h1-8H,(H2,14,16)	286.243	C1=CC=C(C(=C1)C(=O)ON=C(C2=CC=CC=N2)N)[N+](=O)[O-]	C13H10N4O4		chebi:25553		lincs	LSM-26917;	;formula	C13H10N4O4
chebi:9407		chebi:57802		taurochenodeoxycholate		taurochenodeoxycholate	Taurochenodeoxycholate	C26H44NO6S	taurochenodeoxycholate(1-)	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O	taurochenodeoxycholate anion	BHTRKEVKTKCXOH-BJLOMENOSA-M	498.69670	2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate	InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1		chebi:33554		beilstein	3919127;	;kegg	C05465;	;formula	C26H44NO6S
chebi:32449				D-cysteinate(1-)		120.15128	C3H6NO2S	InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m1/s1	hydrogen D-cysteinate	D-cysteine monoanion	XUJNEKJLAYXESH-UWTATZPHSA-M	(2S)-2-amino-3-mercaptopropanoate	N[C@H](CS)C([O-])=O	(2S)-2-amino-3-sulfanylpropanoate	D-cysteinate(1-)		chebi:32456		gmelin	1006156;	;formula	C3H6NO2S
chebi:128958				LSM-40510		415.484	C[C@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)10-9-16-6-8-19(28-4)20(30-16)13-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16-,19+,20+/m0/s1	QGQQBUILFZGYME-QTLCSOKXSA-N	C22H29N3O5		chebi:24995		lincs	LSM-40510;	;formula	C22H29N3O5
chebi:64599				4-amino-3-isothiazolidinone		4-amino-1,2-thiazolidin-3-one	SRIYQAKBWNTTFW-UHFFFAOYSA-N	118.15800	C3H6N2OS	NC1CSNC1=O	InChI=1S/C3H6N2OS/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)	4-aminoisothiazolidin-3-one				formula	C3H6N2OS
chebi:108285				5-(2-anilino-4H-1,3,4-thiadiazin-5-ylidene)-2,4-dimethyl-3-pyrrolecarboxylic acid ethyl ester		C18H20N4O2S	InChI=1S/C18H20N4O2S/c1-4-24-17(23)15-11(2)16(19-12(15)3)14-10-25-18(22-21-14)20-13-8-6-5-7-9-13/h5-9,21H,4,10H2,1-3H3,(H,20,22)	356.444	WTALQPDYNAWBKF-UHFFFAOYSA-N	CCOC(=O)C1=C(C(=C2CSC(=NN2)NC3=CC=CC=C3)N=C1C)C				lincs	LSM-19662;	;formula	C18H20N4O2S
chebi:91364				1-[4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-pyrazolo[3,4-d]pyrimidinyl]phenyl]-3-methylurea		QLHHRYZMBGPBJG-UHFFFAOYSA-N	CNC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=NN3C4CCC5(CC4)OCCO5)C(=N2)N6CC7CCC(C6)O7	InChI=1S/C27H33N7O4/c1-28-26(35)30-18-4-2-17(3-5-18)23-31-24(33-15-20-6-7-21(16-33)38-20)22-14-29-34(25(22)32-23)19-8-10-27(11-9-19)36-12-13-37-27/h2-5,14,19-21H,6-13,15-16H2,1H3,(H2,28,30,35)	C27H33N7O4	519.596				lincs	LSM-1064;	;formula	C27H33N7O4
chebi:88763				CE(20:0)		Cholesteryl eicosanoate	Cholesterol arachidate	SUOVMGLZSOAHJY-YEYBIBAWSA-N	CE(20:0/0:0)	Cholesteryl eicosanoic acid	Cholesterol 1-arachidonyl	Eicosanoic acid	Cholesteryl 1-eicosanoic acid	Cholesteryl 1-arachidonyl	InChI=1S/C47H84O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h28,37-38,40-44H,7-27,29-36H2,1-6H3/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1	1-Arachidonyl-cholesterol	Cholesterol Ester(20:0/0:0)	(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl icosanoate	681.170	O([C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(=O)CCCCCCCCCCCCCCCCCCC	Cholesterol 1-eicosanoic acid	Eicosanoate	Cholesteryl 1-eicosanoate	Cholesterol Ester(20:0)	20:0 Cholesterol ester	Eicosanoic acidcholesteryl ester	C47H84O2	Cholest-5-en-3b-yl eicosanoic acid	Cholest-5-en-3b-yl eicosanoate	Cholesterol 1-eicosanoate	Cholesteryl arachidate		chebi:17002		cas	2573-03-7;	;hmdb	HMDB06740;	;pmid	20671299;	;formula	C47H84O2;	;metacyc	Cholesterol-esters
chebi:59057				sulfachloropyridazine		sulfacloropiridazina	sulphachlorpyridazine	XOXHILFPRYWFOD-UHFFFAOYSA-N	4-amino-N-(6-chloropyridazin-3-yl)benzenesulfonamide	sulfachlorpyridazinum	C10H9ClN4O2S	4-Amino-N-(6-chloro-3-pyridazinyl)benzenesulfonamide	SCP	InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)	C=1(C=CC(=CC1)N)S(NC=2C=CC(=NN2)Cl)(=O)=O	sulfachlorpyridazine	284.723	N1-(6-Chloro-3-pyridazinyl)sulfanilamide		chebi:35358		beilstein	261558;	;lincs	LSM-5456;	;kegg	D05948;	;formula	C10H9ClN4O2S;	;cas	80-32-0;	;pmid	24234758	26291757	7486915	18969712	3237218	24806993;	;reaxys	261558
chebi:69041				Suberosin		RSZDAYHEZSRVHS-UHFFFAOYSA-N	InChI=1S/C15H16O3/c1-10(2)4-5-11-8-12-6-7-15(16)18-14(12)9-13(11)17-3/h4,6-9H,5H2,1-3H3	COc1cc2oc(=O)ccc2cc1CC=C(C)C	7-Methoxy-6-(3-methyl-2-buten-1-yl)-2H-chromen-2-one	244.28570	C15H16O3				cas	581-31-7;	;pmid	21985060;	;formula	C15H16O3
chebi:97552				N-[(2S,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-morpholin-4-ylacetamide		ASLPZONUTGKWLH-SVFBPWRDSA-N	435.561	C22H37N5O4	InChI=1S/C22H37N5O4/c28-16-21-19(23-22(29)15-26-10-12-30-13-11-26)7-6-18(31-21)8-9-27-14-20(24-25-27)17-4-2-1-3-5-17/h14,17-19,21,28H,1-13,15-16H2,(H,23,29)/t18-,19+,21-/m1/s1	C1CCC(CC1)C2=CN(N=N2)CC[C@H]3CC[C@@H]([C@H](O3)CO)NC(=O)CN4CCOCC4		chebi:22475		lincs	LSM-8931;	;formula	C22H37N5O4
chebi:32986				2-pyrroline		Delta(2)-pyrroline	C4H7N	InChI=1S/C4H7N/c1-2-4-5-3-1/h1,3,5H,2,4H2	C1CC=CN1	69.10512	2,3-dihydro-1H-pyrrole	RSEBUVRVKCANEP-UHFFFAOYSA-N		chebi:23763		beilstein	1633583;	;formula	C4H7N
chebi:88600				PI(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		PIno(40:6)	PIno(18:0/22:6n3)	PIno(18:0/22:6w3)	PIno(18:0/22:6)	Phosphatidylinositol(18:0/22:6n3)	PI(18:0/22:6n3)	911.151	PI(40:6)	Phosphatidylinositol(18:0/22:6w3)	Phosphatidylinositol(18:0/22:6)	1-Stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphoinositol	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])(O)=O	Phosphatidylinositol(40:6)	1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	C49H83O13P	PI(18:0/22:6w3)	PI(18:0/22:6)	DJVOKHFQPGWUPK-CZUMARSRSA-N	[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09821;	;metacyc	Phosphatidylinositols;	;formula	C49H83O13P;	;pmid	20671299
chebi:133613				p-hydroxyhippurate		ZMHLUFWWWPBTIU-UHFFFAOYSA-M	C=1C=C(C=CC1C(NCC([O-])=O)=O)O	p--hydroxybenzoylglycinate	4-hydroxyhippurate	4-hydroxybenzoylglycinate	InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)/p-1	194.164	C9H8NO4	(4-hydroxybenzamido)acetate		chebi:57670	chebi:35757		hmdb	HMDB13678;	;formula	C9H8NO4
chebi:92435				4-[2-[[(4-fluorophenyl)-oxomethyl]amino]ethylamino]-1-piperidinecarboxylic acid ethyl ester		337.390	C17H24FN3O3	InChI=1S/C17H24FN3O3/c1-2-24-17(23)21-11-7-15(8-12-21)19-9-10-20-16(22)13-3-5-14(18)6-4-13/h3-6,15,19H,2,7-12H2,1H3,(H,20,22)	XZDFHPRXDQKPOH-UHFFFAOYSA-N	CCOC(=O)N1CCC(CC1)NCCNC(=O)C2=CC=C(C=C2)F				lincs	LSM-2540;	;formula	C17H24FN3O3
chebi:40251				N-\{(1S)-4-carbamimidamido-1-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl\}-N(2)-carbamoyl-L-valinamide		N-{(1S)-4-carbamimidamido-1-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-N~2~-carbamoyl-L-valinamide	[H]O[C@]([H])(c1nc([H])c([H])s1)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N\\[H])\\N([H])[H]	C15H27N7O3S	WOLWXHDYZAKRKB-DCAQKATOSA-N	N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}VALINAMIDE	385.48626	InChI=1S/C15H27N7O3S/c1-8(2)10(22-15(18)25)12(24)21-9(4-3-5-20-14(16)17)11(23)13-19-6-7-26-13/h6-11,23H,3-5H2,1-2H3,(H,21,24)(H4,16,17,20)(H3,18,22,25)/t9-,10-,11-/m0/s1				pdbechem	682;	;formula	C15H27N7O3S
chebi:3934				Cuauchichicine		343.504	C[C@@H]1[C@@H]2C[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4([C@@H]4OCCN4C5)[C@@H]3CC2)C1=O	C22H33NO2	BGZNEAVTIQGRHL-KSWBQEQQSA-N	Veatchine,15-deoxy-16,17-dihydro-15-oxo-, (16-beta,20S)-	InChI=1S/C22H33NO2/c1-14-15-4-5-17-21(12-15,18(14)24)9-6-16-20(2)7-3-8-22(16,17)19-23(13-20)10-11-25-19/h14-17,19H,3-13H2,1-2H3/t14-,15?,16-,17-,19+,20+,21-,22+/m1/s1	Cuauchichicine				cas	545-60-8;	;kegg	C08672;	;knapsack	C00001628;	;formula	C22H33NO2
chebi:33275		chebi:35070		beta-tocotrienol		epsilon-tocopherol	C28H42O2	(2R)-3,4-dihydro-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-2H-1-benzopyran-6-ol	beta-tocotrienol	410.63188	InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1	FGYKUFVNYVMTAM-WAZJVIJMSA-N	(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol				wikipedia	Beta-Tocotrienol;	;cas	490-23-3;	;kegg	C14154;	;formula	C28H42O2;	;lipid_maps_instance	LMPR02020055;	;beilstein	43513;	;patent	MX2010003631	CN101842488	EP2198029	US2007021497;	;pmid	11902929	14747214	18921970	20413888;	;metacyc	CPD-15837;	;reaxys	43513
chebi:115943				N-[(4R,7S,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C	InChI=1S/C28H39N3O5/c1-7-27(32)29-22-12-13-25-23(14-22)28(33)30(4)17-26(35-6)19(2)15-31(20(3)18-36-25)16-21-10-8-9-11-24(21)34-5/h8-14,19-20,26H,7,15-18H2,1-6H3,(H,29,32)/t19-,20+,26-/m0/s1	KZQLWMFDTATSFP-UNVFRBQDSA-N	C28H39N3O5	497.627		chebi:24995		lincs	LSM-27400;	;formula	C28H39N3O5
chebi:128332				LSM-39887		456.600	YCMWBXHYJYTYML-DSITVLBTSA-N	C25H32N2O4S	InChI=1S/C25H32N2O4S/c1-3-6-19-7-9-20(10-8-19)25-23-17-26(15-4-5-16-27(23)24(25)18-28)32(29,30)22-13-11-21(31-2)12-14-22/h3,6-14,23-25,28H,4-5,15-18H2,1-2H3/t23-,24+,25+/m1/s1	CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC				lincs	LSM-39887;	;formula	C25H32N2O4S
chebi:128749				(1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C25H29FN4O3	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CCN(CC4)C(=O)NC5=CC=CC=C5F)CO	452.522	InChI=1S/C25H29FN4O3/c1-29-21-13-16(33-2)7-8-17(21)22-23(29)20(14-31)27-15-25(22)9-11-30(12-10-25)24(32)28-19-6-4-3-5-18(19)26/h3-8,13,20,27,31H,9-12,14-15H2,1-2H3,(H,28,32)/t20-/m0/s1	FFFJFNZNKDQNHE-FQEVSTJZSA-N				lincs	LSM-40303;	;formula	C25H29FN4O3
chebi:66765				pleosporone		C15H14O6	InChI=1S/C15H14O6/c1-5-2-6-10(8(16)3-5)14(20)11-7(12(6)18)4-9(17)13(19)15(11)21/h2-3,9,13,15-17,19,21H,4H2,1H3/t9-,13-,15+/m0/s1	Cc1cc(O)c2C(=O)C3=C(C[C@H](O)[C@H](O)[C@@H]3O)C(=O)c2c1	YUSJPHSHLVVZRA-DYQSUWPFSA-N	(1R,2S,3S)-1,2,3,8-tetrahydroxy-6-methyl-1,2,3,4-tetrahydroanthracene-9,10-dione	290.26810		chebi:25830	chebi:35681		pmid	18442914;	;formula	C15H14O6
chebi:100174				LSM-11551		InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21+,22-,23+/m0/s1	YDHXSWOLXDIZHC-PIXNORKHSA-N	C25H35N3O6	C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC	473.563		chebi:24995		lincs	LSM-11551;	;formula	C25H35N3O6
chebi:121241				2-(2-furanyl)-2-[(4-methoxyphenyl)methyl-[2-[5-(5-methyl-2-furanyl)-2-tetrazolyl]-1-oxoethyl]amino]-N-(2-oxolanylmethyl)acetamide		C27H30N6O6	NDOUIQQYMGEAJA-UHFFFAOYSA-N	CC1=CC=C(O1)C2=NN(N=N2)CC(=O)N(CC3=CC=C(C=C3)OC)C(C4=CC=CO4)C(=O)NCC5CCCO5	InChI=1S/C27H30N6O6/c1-18-7-12-23(39-18)26-29-31-33(30-26)17-24(34)32(16-19-8-10-20(36-2)11-9-19)25(22-6-4-14-38-22)27(35)28-15-21-5-3-13-37-21/h4,6-12,14,21,25H,3,5,13,15-17H2,1-2H3,(H,28,35)	534.565				lincs	LSM-32684;	;formula	C27H30N6O6
chebi:108159				N-[3-[methyl(methylsulfonyl)amino]phenyl]-2-phenoxyacetamide		CN(C1=CC=CC(=C1)NC(=O)COC2=CC=CC=C2)S(=O)(=O)C	334.392	C16H18N2O4S	WIIXNBWAIWINKE-UHFFFAOYSA-N	InChI=1S/C16H18N2O4S/c1-18(23(2,20)21)14-8-6-7-13(11-14)17-16(19)12-22-15-9-4-3-5-10-15/h3-11H,12H2,1-2H3,(H,17,19)		chebi:35358		lincs	LSM-19536;	;formula	C16H18N2O4S
chebi:129723				1-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)CC4CC4	NRXGVPPIKRTMIX-BSFYYBBGSA-N	610.785	InChI=1S/C34H50N4O6/c1-23-19-38(24(2)22-39)33(40)30-18-28(36-34(41)35-27-11-14-29(42-5)15-12-27)13-16-31(30)44-25(3)8-6-7-17-43-32(23)21-37(4)20-26-9-10-26/h11-16,18,23-26,32,39H,6-10,17,19-22H2,1-5H3,(H2,35,36,41)/t23-,24+,25+,32-/m0/s1	C34H50N4O6		chebi:24995		lincs	LSM-41274;	;formula	C34H50N4O6
chebi:101864				2-[(2R,4aR,12aR)-8-[[(2-chloroanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(4-morpholinyl)propyl]acetamide		MRBZRZGKCPBOJB-RMXYQJDTSA-N	600.107	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4Cl)CC(=O)NCCCN5CCOCC5	InChI=1S/C30H38ClN5O6/c1-35-25-9-8-21(18-28(37)32-11-4-12-36-13-15-40-16-14-36)42-27(25)19-41-26-10-7-20(17-22(26)29(35)38)33-30(39)34-24-6-3-2-5-23(24)31/h2-3,5-7,10,17,21,25,27H,4,8-9,11-16,18-19H2,1H3,(H,32,37)(H2,33,34,39)/t21-,25-,27+/m1/s1	C30H38ClN5O6				lincs	LSM-13225;	;formula	C30H38ClN5O6
chebi:63930				menadione sulfonic acid		menadione sulfonate	254.25900	CC1(CC(=O)c2ccccc2C1=O)S(O)(=O)=O	C11H10O5S	Menadione bisulfite	1,2,3,4-Tetrahydro-2-methyl-1, 4-dioxo-2-naphthalenesulfonic acid	InChI=1S/C11H10O5S/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3,(H,14,15,16)	WIXFIQKTHUVFDI-UHFFFAOYSA-N	2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonic acid		chebi:33551		cas	130-36-9;	;reaxys	2812196;	;formula	C11H10O5S
chebi:113565				N-[[(2S,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO	InChI=1S/C23H35N5O5S/c1-16-11-28(17(2)14-29)23(30)10-18-9-19(25(3)4)7-8-20(18)33-21(16)12-27(6)34(31,32)22-13-26(5)15-24-22/h7-9,13,15-17,21,29H,10-12,14H2,1-6H3/t16-,17+,21+/m0/s1	C23H35N5O5S	XKGXVARXDYWWSM-CSODHUTKSA-N	493.621		chebi:23665		lincs	LSM-24997;	;formula	C23H35N5O5S
chebi:92131				6-(2-chlorophenyl)-N-[(3-methylphenyl)methyl]-4-quinazolinamine		CC1=CC(=CC=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC=CC=C4Cl	C22H18ClN3	359.852	InChI=1S/C22H18ClN3/c1-15-5-4-6-16(11-15)13-24-22-19-12-17(9-10-21(19)25-14-26-22)18-7-2-3-8-20(18)23/h2-12,14H,13H2,1H3,(H,24,25,26)	ITSBSLMSXIBLPN-UHFFFAOYSA-N				lincs	LSM-2139;	;formula	C22H18ClN3
chebi:9923				Valeroidine		241.327	Valeroidine	CC(C)CC(=O)O[C@@H]1CC2C[C@@H](O)C(C1)N2C	InChI=1S/C13H23NO3/c1-8(2)4-13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h8-12,15H,4-7H2,1-3H3/t9?,10-,11?,12-/m1/s1	C13H23NO3	APLLVFVOTXZBFO-RUJICJSRSA-N				cas	490-96-0;	;kegg	C10869;	;knapsack	C00002307;	;formula	C13H23NO3
chebi:39331				alpha-cypermethrin		(+-)-Alphamethrin	C22H19Cl2NO3	alpha-Cypermethrin	Alphacypermethrin		chebi:4042		cas	67375-30-8;	;formula	C22H19Cl2NO3
chebi:41330		chebi:87418		ethyl propionate		ethyl propanoate	FKRCODPIKNYEAC-UHFFFAOYSA-N	102.13170	C5H10O2	propionic acid ethyl ester	InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3	CCOC(=O)CC	Ethyl n-propionate		chebi:36243		cas	105-37-3;	;pdbechem	CA1;	;hmdb	HMDB30058;	;reaxys	506287;	;formula	102.13170	C5H10O2
chebi:31356				Carboquone		Carboquone	C15H19N3O5				cas	24279-91-2;	;kegg	D01270;	;formula	C15H19N3O5
chebi:69959				Lauroside B		C19H32O9	[H][C@@]1(O[C@H](C)\\C=C\\[C@@]2(O)[C@H](CO)CC(=O)CC2(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	404.45200	HNFCTWJBJGEYGD-DZDMONCLSA-N	InChI=1S/C19H32O9/c1-10(27-17-16(25)15(24)14(23)13(9-21)28-17)4-5-19(26)11(8-20)6-12(22)7-18(19,2)3/h4-5,10-11,13-17,20-21,23-26H,6-9H2,1-3H3/b5-4+/t10-,11+,13-,14-,15+,16-,17-,19-/m1/s1				pmid	21188975;	;formula	C19H32O9
chebi:102125				2-[(1R,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		540.605	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	SUQCIPRCFCPKOO-KMTUSBKWSA-N	C28H29FN2O6S	InChI=1S/C28H29FN2O6S/c1-17(18-5-3-2-4-6-18)30-27(33)15-21-14-24-23-13-20(9-12-25(23)37-28(24)26(16-32)36-21)31-38(34,35)22-10-7-19(29)8-11-22/h2-13,17,21,24,26,28,31-32H,14-16H2,1H3,(H,30,33)/t17-,21+,24+,26-,28-/m1/s1		chebi:35358		lincs	LSM-13485;	;formula	C28H29FN2O6S
chebi:70418				acetyl aleuritolic acid		498.73700	3beta-acetoxyfriedoolean-14-ene-28-oic acid	(4aS,6bR,8aR,10S,12aR,12bR,14aS,14bS)-10-(acetyloxy)-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydropicene-4a(2H)-carboxylic acid	C32H50O4	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@]2(C)[C@@H]4CC(C)(C)CC[C@@]4(CC=C32)C(O)=O)C1(C)C	InChI=1S/C32H50O4/c1-20(33)36-25-12-15-29(6)21(28(25,4)5)9-13-30(7)22(29)10-14-31(8)23(30)11-16-32(26(34)35)18-17-27(2,3)19-24(31)32/h11,21-22,24-25H,9-10,12-19H2,1-8H3,(H,34,35)/t21-,22+,24-,25-,29-,30+,31+,32+/m0/s1	UROPGAQBZGIPQC-VUHMTIHWSA-N	D-Friedoolean-14-en-28-oic acid, 3-(acetyloxy)-, (3beta)-		chebi:47622	chebi:25384		cas	28937-85-1;	;pmid	20958014;	;formula	C32H50O4;	;reaxys	2825233
chebi:96901				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		OLIWWUKSUJJEPA-OHUGHZGNSA-N	C26H36N6O3	InChI=1S/C26H36N6O3/c1-19-14-31(20(2)17-33)26(34)7-5-11-32-23(13-28-29-32)18-35-25(19)16-30(3)15-21-8-9-22-6-4-10-27-24(22)12-21/h4,6,8-10,12-13,19-20,25,33H,5,7,11,14-18H2,1-3H3/t19-,20+,25-/m1/s1	480.603	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)[C@@H](C)CO		chebi:24995		lincs	LSM-8280;	;formula	C26H36N6O3
chebi:105307				N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-cyclopropyl-3-isoxazolecarboxamide		InChI=1S/C15H13N3O2S/c16-7-10-9-2-1-3-13(9)21-15(10)17-14(19)11-6-12(20-18-11)8-4-5-8/h6,8H,1-5H2,(H,17,19)	C1CC2=C(C1)SC(=C2C#N)NC(=O)C3=NOC(=C3)C4CC4	299.349	C15H13N3O2S	KXXDDIMSHHMFOE-UHFFFAOYSA-N				lincs	LSM-16670;	;formula	C15H13N3O2S
chebi:105812				1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,6-dimethyl-2-pyrimidinyl)guanidine		C15H17N5O2	SLSZBZFKIKJGBE-UHFFFAOYSA-N	InChI=1S/C15H17N5O2/c1-9-7-10(2)18-15(17-9)20-14(16)19-11-3-4-12-13(8-11)22-6-5-21-12/h3-4,7-8H,5-6H2,1-2H3,(H3,16,17,18,19,20)	299.328	CC1=CC(=NC(=N1)N=C(N)NC2=CC3=C(C=C2)OCCO3)C				lincs	LSM-17173;	;formula	C15H17N5O2
chebi:83447				metamitron-desamino		Cc1nnc(-c2ccccc2)c(=O)[nH]1	InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)	OUSYWCQYMPDAEO-UHFFFAOYSA-N	3-methyl-6-phenyl-1,2,4-triazin-5(4H)-one	187.19800	C10H9N3O	deaminometamitron				cas	36993-94-9;	;reaxys	514474;	;formula	C10H9N3O;	;pmid	16484082	22047469	13129305
chebi:17862		chebi:19991	chebi:11783	chebi:11776	chebi:1489		3-dehydrosphinganine		(2S)-2-amino-1-hydroxyoctadecan-3-one	CCCCCCCCCCCCCCCC(=O)[C@@H](N)CO	3-Dehydrosphinganine	3-ketosphinganine	3-Dehydro-D-sphinganine	3-ketodihydrosphingosine	3-dehydro-D-sphinganine	C18H37NO2	InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/t17-/m0/s1	KBUNOSOGGAARKZ-KRWDZBQOSA-N	299.49192		chebi:46966		kegg	C02934;	;formula	C18H37NO2;	;lipid_maps_instance	LMSP01020002;	;beilstein	6792651;	;pmid	4362562	4315749;	;reaxys	6792651
chebi:66429				myrsinoic acid F		5-carboxy-2,3-dihydro-2-(1',5'-dimethyl-1'E,4'-hexadienyl)-7-(3''-methyl-2''-butenyl)benzofuran	7-(3-methylbut-2-en-1-yl)-2-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid	InChI=1S/C22H28O3/c1-14(2)7-6-8-16(5)20-13-18-12-19(22(23)24)11-17(21(18)25-20)10-9-15(3)4/h7-9,11-12,20H,6,10,13H2,1-5H3,(H,23,24)/b16-8+	340.45590	FOCRIHXZXHBZHM-LZYBPNLTSA-N	CC(C)=CC\\C=C(/C)C1Cc2cc(cc(CC=C(C)C)c2O1)C(O)=O	C22H28O3		chebi:25384		patent	US2010069477	WO2008013062	KR20090035605	CN101495127;	;reaxys	9285177;	;formula	C22H28O3;	;pmid	12005065
chebi:31077				2-Bromo-5-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-N-methylbenzamide		COc1cc(Br)c(cc1O)C(=O)N(C)CCc1ccc(O)cc1	InChI=1S/C17H18BrNO4/c1-19(8-7-11-3-5-12(20)6-4-11)17(22)13-9-15(21)16(23-2)10-14(13)18/h3-6,9-10,20-21H,7-8H2,1-2H3	380.233	C17H18BrNO4	2-Bromo-5-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-N-methylbenzamide	CRZBVPSGSPBXEZ-UHFFFAOYSA-N				kegg	C12252;	;formula	C17H18BrNO4
chebi:103014				(2R,3S,4R)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		InChI=1S/C19H15FN2O/c20-16-4-2-1-3-14(16)8-5-13-6-9-15(10-7-13)19-17(11-21)22-18(19)12-23/h1-4,6-7,9-10,17-19,22-23H,12H2/t17-,18-,19-/m0/s1	306.334	C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H](N[C@H]3C#N)CO)F	C19H15FN2O	BQRBXGWYUGGWQF-FHWLQOOXSA-N				lincs	LSM-14360;	;formula	C19H15FN2O
chebi:96241				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid phenyl ester		NWYXEXAEFWIOJN-UEXGIBASSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC=CC=C3)N=N2)[C@H](C)CO	459.540	InChI=1S/C23H33N5O5/c1-17-12-28(18(2)15-29)22(30)10-7-11-27-13-19(24-25-27)16-32-21(17)14-26(3)23(31)33-20-8-5-4-6-9-20/h4-6,8-9,13,17-18,21,29H,7,10-12,14-16H2,1-3H3/t17-,18+,21-/m0/s1	C23H33N5O5		chebi:24995		lincs	LSM-7620;	;formula	C23H33N5O5
chebi:48240				chromium trioxide		red oxide of chromium	chromic anhydride	WGLPBDUCMAPZCE-UHFFFAOYSA-N	anhydride chromique	Chrom(VI)-oxid	chromium(VI) oxide	chromium(6+) oxide	Chromsaeureanhydrid	InChI=1S/Cr.3O	chromic oxide	trioxyde de chrome	chromic trioxide	[CrO3]	chromium trioxide	CrO3	99.99430	monochromium trioxide	Chromtrioxid	O=[Cr](=O)=O				pmid	8991630;	;formula	CrO3;	;gmelin	15491;	;cas	1333-82-0;	;reaxys	10773376;	;molbase	621	1204
chebi:30867				dihydroorotate		[O-]C(=O)C1CC(=O)NC(=O)N1	C5H5N2O4	4,5-dihydroorotate	UFIVEPVSAGBUSI-UHFFFAOYSA-M	157.10428	2,6-dioxohexahydropyrimidine-4-carboxylate	InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-1		chebi:35757		formula	C5H5N2O4
chebi:15471		chebi:1287	chebi:19790	chebi:11489		trans-dodec-2-enoyl-CoA		(2E)-Dodec-2-enoyl-CoA	(2E)-Dodecenoyl-CoA	947.82200	CCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b13-12+/t22-,26-,27-,28+,32-/m1/s1	IRFYVBULXZMEDE-DEEZISNZSA-N	2-trans-Dodecenoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-dodec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C33H56N7O17P3S		chebi:51006		kegg	C03221;	;formula	C33H56N7O17P3S
chebi:104845				4,4,4-trifluoro-N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		QBUCHBBMZJBUJI-KCESLBEFSA-N	InChI=1S/C26H40F3N3O5/c1-17-15-32(18(2)16-33)25(35)21-13-20(31-24(34)10-11-26(27,28)29)8-9-22(21)37-19(3)7-5-6-12-36-23(17)14-30-4/h8-9,13,17-19,23,30,33H,5-7,10-12,14-16H2,1-4H3,(H,31,34)/t17-,18+,19-,23+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CNC	C26H40F3N3O5	531.609		chebi:24995		lincs	LSM-16208;	;formula	C26H40F3N3O5
chebi:104041				N-[3-(4-morpholinyl)propyl]-2-adamantanamine		278.434	InChI=1S/C17H30N2O/c1(3-19-4-6-20-7-5-19)2-18-17-15-9-13-8-14(11-15)12-16(17)10-13/h13-18H,1-12H2	C1COCCN1CCCNC2C3CC4CC2CC(C3)C4	PTOISOHRJJUJID-UHFFFAOYSA-N	C17H30N2O				lincs	LSM-15399;	;formula	C17H30N2O
chebi:66432				schisanwilsonene A		[H][C@]12CC=C(CO)CC[C@]1(C)CC[C@H]2C(C)(C)O	C15H26O2	2-[(1R,3aS,8aR)-6-(hydroxymethyl)-3a-methyl-1,2,3,3a,4,5,8,8a-octahydroazulen-1-yl]propan-2-ol	QNYUIPNTIJJURA-UMVBOHGHSA-N	InChI=1S/C15H26O2/c1-14(2,17)12-7-9-15(3)8-6-11(10-16)4-5-13(12)15/h4,12-13,16-17H,5-10H2,1-3H3/t12-,13-,15-/m1/s1	238.36570		chebi:15734	chebi:26878		pmid	19228000;	;formula	C15H26O2;	;reaxys	19717048
chebi:99050				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		431.569	InChI=1S/C24H37N3O4/c1-16-13-25-17(2)15-31-21-11-10-19(26-23(28)18-8-6-5-7-9-18)12-20(21)24(29)27(3)14-22(16)30-4/h10-12,16-18,22,25H,5-9,13-15H2,1-4H3,(H,26,28)/t16-,17-,22+/m1/s1	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C	C24H37N3O4	WWIWLTDSUPVNED-YVHKJVDXSA-N		chebi:24995		lincs	LSM-10429;	;formula	C24H37N3O4
chebi:67596				glochidone		C30H46O	422.68560	FWBYBHVDDGVPDF-BHMAJAPKSA-N	lupa-1,20(29)-dien-3-one	InChI=1S/C30H46O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h13,15,20-23,25H,1,9-12,14,16-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1	CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12		chebi:36130		reaxys	2341167;	;formula	C30H46O;	;pmid	21428418	15615412	22536331
chebi:131459				sphingomyelin d18:1/20:1		N-icosenoylsphingosine-1-phosphocholine	C43H85N2O6P	SM(d18:1/20:1)	SM d18:1/20:1	757.1186	[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*	sphingomyelin(d18:1/20:1)		chebi:72524	chebi:17636		formula	C43H85N2O6P
chebi:76705				d(Gs)19dG		phosphorothioate-linked 5'-d(GGG GGG GGG GGG GGG GGG GG)-3'	phosphorothioate-linked 5'-d(GGGGGGGGGGGGGGGGGGGG)-3'	Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(O)(S)=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](CO)O1	InChI=1S/C200H242N100O101P20S20/c201-181-241-141-121(161(302)261-181)221-41-281(141)101-1-61(81(21-301)362-101)383-403(324,423)344-23-83-63(3-103(364-83)283-43-223-123-143(283)243-183(203)263-163(123)304)385-405(326,425)346-25-85-65(5-105(366-85)285-45-225-125-145(285)245-185(205)265-165(125)306)387-407(328,427)348-27-87-67(7-107(368-87)287-47-227-127-147(287)247-187(207)267-167(127)308)389-409(330,429)350-29-89-69(9-109(370-89)289-49-229-129-149(289)249-189(209)269-169(129)310)391-411(332,431)352-31-91-71(11-111(372-91)291-51-231-131-151(291)251-191(211)271-171(131)312)393-413(334,433)354-33-93-73(13-113(374-93)293-53-233-133-153(293)253-193(213)273-173(133)314)395-415(336,435)356-35-95-75(15-115(376-95)295-55-235-135-155(295)255-195(215)275-175(135)316)397-417(338,437)358-37-97-77(17-117(378-97)297-57-237-137-157(297)257-197(217)277-177(137)318)399-419(340,439)360-39-99-79(19-119(380-99)299-59-239-139-159(299)259-199(219)279-179(139)320)401-421(342,441)361-40-100-80(20-120(381-100)300-60-240-140-160(300)260-200(220)280-180(140)321)400-420(341,440)359-38-98-78(18-118(379-98)298-58-238-138-158(298)258-198(218)278-178(138)319)398-418(339,438)357-36-96-76(16-116(377-96)296-56-236-136-156(296)256-196(216)276-176(136)317)396-416(337,436)355-34-94-74(14-114(375-94)294-54-234-134-154(294)254-194(214)274-174(134)315)394-414(335,434)353-32-92-72(12-112(373-92)292-52-232-132-152(292)252-192(212)272-172(132)313)392-412(333,432)351-30-90-70(10-110(371-90)290-50-230-130-150(290)250-190(210)270-170(130)311)390-410(331,430)349-28-88-68(8-108(369-88)288-48-228-128-148(288)248-188(208)268-168(128)309)388-408(329,428)347-26-86-66(6-106(367-86)286-46-226-126-146(286)246-186(206)266-166(126)307)386-406(327,426)345-24-84-64(4-104(365-84)284-44-224-124-144(284)244-184(204)264-164(124)305)384-404(325,424)343-22-82-62(382-402(322,323)422)2-102(363-82)282-42-222-122-142(282)242-182(202)262-162(122)303/h41-120,301H,1-40H2,(H,324,423)(H,325,424)(H,326,425)(H,327,426)(H,328,427)(H,329,428)(H,330,429)(H,331,430)(H,332,431)(H,333,432)(H,334,433)(H,335,434)(H,336,435)(H,337,436)(H,338,437)(H,339,438)(H,340,439)(H,341,440)(H,342,441)(H2,322,323,422)(H3,201,241,261,302)(H3,202,242,262,303)(H3,203,243,263,304)(H3,204,244,264,305)(H3,205,245,265,306)(H3,206,246,266,307)(H3,207,247,267,308)(H3,208,248,268,309)(H3,209,249,269,310)(H3,210,250,270,311)(H3,211,251,271,312)(H3,212,252,272,313)(H3,213,253,273,314)(H3,214,254,274,315)(H3,215,255,275,316)(H3,216,256,276,317)(H3,217,257,277,318)(H3,218,258,278,319)(H3,219,259,279,320)(H3,220,260,280,321)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,403?,404?,405?,406?,407?,408?,409?,410?,411?,412?,413?,414?,415?,416?,417?,418?,419?,420?,421?/m0/s1	KQPQHXKVPKDBDQ-MICXAZHCSA-N	[All-PS]-dG20	6923.44600	[All-PS]-d(GGGGGGGGGGGGGGGGGGGG)	d[GPSGPSGPSGPSGPSGPSGPSGPSGPSGPSGPSGPSGPSGPSGPSGPSGPSGPSGPSG]	C200H242N100O101P20S20				pmid	10199390;	;formula	C200H242N100O101P20S20
chebi:16498		chebi:21664	chebi:7240	chebi:12485		N-acylneuraminic acid		294.23530	5-alkanamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid	N-acylneuraminic acids	[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC([*])=O)C(O)=O)[C@H](O)[C@H](O)CO	C10H16NO9R	N-Acylneuraminate		chebi:26667		kegg	C00591;	;formula	C10H16NO9R
chebi:49165				montelukast(1-)		C35H35ClNO3S	UCHDWCPVSPXUMX-TZIWLTJVSA-M	CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC([O-])=O)c1cccc(\\C=C\\c2ccc3ccc(Cl)cc3n2)c1	{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetate	InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/p-1/b15-10+/t32-/m1/s1	585.17604		chebi:22327	chebi:35757		beilstein	7612011;	;formula	C35H35ClNO3S
chebi:94232				N-[3-[[(3,5-dimethoxyphenyl)-oxomethyl]amino]phenyl]carbamic acid ethyl ester		344.362	CCOC(=O)NC1=CC=CC(=C1)NC(=O)C2=CC(=CC(=C2)OC)OC	AGJGVJQIJQWBAK-UHFFFAOYSA-N	C18H20N2O5	InChI=1S/C18H20N2O5/c1-4-25-18(22)20-14-7-5-6-13(10-14)19-17(21)12-8-15(23-2)11-16(9-12)24-3/h5-11H,4H2,1-3H3,(H,19,21)(H,20,22)		chebi:22702		lincs	LSM-4855;	;formula	C18H20N2O5
chebi:133188				(R)-imazapyr		C13H15N3O3	CLQMBPJKHLGMQK-CYBMUJFWSA-N	[C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)O)=O)(C(C)C)C	261.277	InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)/t13-/m1/s1	2-[(R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]nicotinic acid	2-[(4R)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid	2-[(4R)-4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]nicotinic acid		chebi:133187		cas	221321-45-5;	;pmid	25035913;	;formula	C13H15N3O3
chebi:77051				2,3,8,9-tetramethoxy-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene		pavine	2,3,8,9-tetramethoxy-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene	COc1cc2CC3NC(Cc4cc(OC)c(OC)cc34)c2cc1OC	341.40090	C20H23NO4	SRSPZLZVGPJHJH-UHFFFAOYSA-N	InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3		chebi:35618		reaxys	343994;	;formula	C20H23NO4
chebi:60088				3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate		3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoate	3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propionate	O[C@@H]1C=CC=C(CCC([O-])=O)[C@@H]1O	InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/p-1/t7-,9+/m1/s1	3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propionate	C9H11O4	RKDFGWAXBBGKMR-APPZFPTMSA-M	183.18120		chebi:60087		formula	C9H11O4
chebi:127359				N-[(2S,3R)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO	OTRZZVMKCVISTM-XVTZWQNCSA-N	InChI=1S/C27H33FN4O5/c1-16-13-32(17(2)15-33)26(35)22-12-21(29-25(34)18-4-5-18)10-11-23(22)37-24(16)14-31(3)27(36)30-20-8-6-19(28)7-9-20/h6-12,16-18,24,33H,4-5,13-15H2,1-3H3,(H,29,34)(H,30,36)/t16-,17+,24-/m1/s1	C27H33FN4O5	512.574				lincs	LSM-38917;	;formula	C27H33FN4O5
chebi:57335				2-methylacetoacetyl-CoA(4-)		2-methylacetoacetyl-CoA tetraanion	2-methyl-3-oxobutanoyl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl]diphosphate}	InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13?,15-,18-,19-,20+,24-/m1/s1	861.60200	CC(C(C)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	NHNODHRSCRALBF-NQNBQJKNSA-J	C26H38N7O18P3S	2-methylacetoacetyl-coenzyme A(4-)		chebi:58342		formula	C26H38N7O18P3S
chebi:123015				1-[(1S,3R,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-methoxyphenyl)urea		COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)N5CCC6=CC=CC=C6C5	C31H33N3O6	XMRNAPLDHHXMNZ-AVMCHKJZSA-N	543.611	InChI=1S/C31H33N3O6/c1-38-23-9-6-21(7-10-23)32-31(37)33-22-8-11-27-25(14-22)26-15-24(39-28(18-35)30(26)40-27)16-29(36)34-13-12-19-4-2-3-5-20(19)17-34/h2-11,14,24,26,28,30,35H,12-13,15-18H2,1H3,(H2,32,33,37)/t24-,26+,28+,30-/m1/s1				lincs	LSM-34458;	;formula	C31H33N3O6
chebi:98371				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C24H34F3N3O4/c1-15-12-30(10-9-24(25,26)27)16(2)14-34-20-8-7-18(28-22(31)17-5-6-17)11-19(20)23(32)29(3)13-21(15)33-4/h7-8,11,15-17,21H,5-6,9-10,12-14H2,1-4H3,(H,28,31)/t15-,16-,21+/m0/s1	LPOPNFSKLDAMKV-CKJXQJPGSA-N	485.541	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	C24H34F3N3O4		chebi:24995		lincs	LSM-9750;	;formula	C24H34F3N3O4
chebi:119403				LSM-30852		GTYKJOKWQTUGAM-ZLRJYYBNSA-N	InChI=1S/C33H39N3O5S/c1-22-14-16-26(17-15-22)42(39,40)34(4)19-30-23(2)18-36(24(3)20-37)33(38)32-31(27-11-7-6-10-25(27)21-41-30)28-12-8-9-13-29(28)35(32)5/h6-17,23-24,30,37H,18-21H2,1-5H3/t23-,24-,30+/m1/s1	589.747	C33H39N3O5S	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:35358		lincs	LSM-30852;	;formula	C33H39N3O5S
chebi:68176				(-)-(7S,7'S,8R,8'R)-4,4'-dihydroxy-3,3',5,5'-tetramethoxy-7,7'-epoxylignan-9,9'-diol		COc1cc(cc(OC)c1O)[C@H]1O[C@@H]([C@@H](CO)[C@@H]1CO)c1cc(OC)c(O)c(OC)c1	huazhongilexin	436.45230	4-[(2S,3R,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol	InChI=1S/C22H28O9/c1-27-15-5-11(6-16(28-2)19(15)25)21-13(9-23)14(10-24)22(31-21)12-7-17(29-3)20(26)18(8-12)30-4/h5-8,13-14,21-26H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1	C22H28O9	WKDDUPJDCWIWAP-HCIHMXRSSA-N				pmid	21627109;	;formula	C22H28O9
chebi:76311				26-oxohexacosanoate		26-oxo-C26:0(1-)	omega-oxocerotate	omega-ketocerotate	409.66550	UWQBXHRRMZPENW-UHFFFAOYSA-M	InChI=1S/C26H50O3/c27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(28)29/h25H,1-24H2,(H,28,29)/p-1	26-ketohexacosanoate	omega-ketohexacosanoate	omega-oxohexacosanoate	26-oxocerotate	C26H49O3	26-oxohexacosanoate	[O-]C(=O)CCCCCCCCCCCCCCCCCCCCCCCCC=O	26-ketocerotate		chebi:76309		formula	C26H49O3
chebi:119404				LSM-30853		InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(28-12-8-9-13-29(28)35(32)4)27-11-7-6-10-24(27)21-42-30(22)19-34(3)43(39,40)26-16-14-25(41-5)15-17-26/h6-17,22-23,30,37H,18-21H2,1-5H3/t22-,23+,30+/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO	GGYLTZASASDOIP-DDFCPOBKSA-N	C33H39N3O6S	605.747		chebi:46867		lincs	LSM-30853;	;formula	C33H39N3O6S
chebi:36229				allolactose		OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	C12H22O11	allolactose	DLRVVLDZNNYCBX-VDGMBKLFSA-N	beta-D-galactopyranosyl-(1->6)-D-glucopyranose	342.29648	InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12-/m1/s1	beta-D-Galp-(1->6)-D-Glcp	6-O-beta-D-galactopyranosyl-D-glucopyranose				cas	645-03-4;	;formula	C12H22O11;	;beilstein	1292777;	;drugbank	DB04116;	;pmid	24128493	241475;	;reaxys	1292777
chebi:36398				(3R,5S)-thiomorpholine-3,5-dicarboxylic acid		191.20600	(3R,5S)-thiomorpholine-3,5-dicarboxylic acid	OC(=O)[C@H]1CSC[C@H](N1)C(O)=O	C6H9NO4S	InChI=1S/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4+	MHRLWUPLSHYLOK-ZXZARUISSA-N		chebi:36397		beilstein	84627;	;formula	C6H9NO4S
chebi:94814				N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methylbenzamide		UMBFDGUGXMOMHX-UHFFFAOYSA-N	CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)C=CC4=CN=C5C(=C4OC)C=CN5)C(F)(F)F	C32H34F3N5O2	InChI=1S/C32H34F3N5O2/c1-4-39-13-15-40(16-14-39)20-25-9-10-26(18-28(25)32(33,34)35)38-31(41)23-6-5-21(2)22(17-23)7-8-24-19-37-30-27(11-12-36-30)29(24)42-3/h5-12,17-19H,4,13-16,20H2,1-3H3,(H,36,37)(H,38,41)	577.641		chebi:22702		lincs	LSM-6015;	;formula	C32H34F3N5O2
chebi:128117				(2R,3R,3aS,9bS)-7-(1-cyclohexenyl)-1-(cyclopropylmethyl)-N-ethyl-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		LUISOXDKDHVGKE-KRXUUXHPSA-N	InChI=1S/C24H33N3O3/c1-2-25-23(29)22-19(14-28)18-13-26-20(21(18)27(22)12-15-8-9-15)11-10-17(24(26)30)16-6-4-3-5-7-16/h6,10-11,15,18-19,21-22,28H,2-5,7-9,12-14H2,1H3,(H,25,29)/t18-,19-,21+,22-/m1/s1	411.538	C24H33N3O3	CCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CCCCC4)[C@H]2N1CC5CC5)CO		chebi:22475		lincs	LSM-39673;	;formula	C24H33N3O3
chebi:91577				N-(2,4-dimethylphenyl)-3-bicyclo[2.2.1]heptanecarboxamide		C16H21NO	243.345	CC1=CC(=C(C=C1)NC(=O)C2CC3CCC2C3)C	IDQTVKSYFJYROY-UHFFFAOYSA-N	InChI=1S/C16H21NO/c1-10-3-6-15(11(2)7-10)17-16(18)14-9-12-4-5-13(14)8-12/h3,6-7,12-14H,4-5,8-9H2,1-2H3,(H,17,18)				lincs	LSM-1381;	;formula	C16H21NO
chebi:107591				N-(2-fluorophenyl)-2-[3-(1-oxopropyl)-1-indolyl]acetamide		CCC(=O)C1=CN(C2=CC=CC=C21)CC(=O)NC3=CC=CC=C3F	InChI=1S/C19H17FN2O2/c1-2-18(23)14-11-22(17-10-6-3-7-13(14)17)12-19(24)21-16-9-5-4-8-15(16)20/h3-11H,2,12H2,1H3,(H,21,24)	VLYSKKBXAFTPKA-UHFFFAOYSA-N	324.350	C19H17FN2O2				lincs	LSM-18947;	;formula	C19H17FN2O2
chebi:46786				diether		diethers	diether		chebi:46774		
chebi:122959				2-[(1R,3S,4aS,9aR)-6-[(2-cyclopropyl-1-oxoethyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		WISUKBIGDPLILZ-UETVFIHBSA-N	C19H23NO6	361.390	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)O	InChI=1S/C19H23NO6/c21-9-16-19-14(7-12(25-16)8-18(23)24)13-6-11(3-4-15(13)26-19)20-17(22)5-10-1-2-10/h3-4,6,10,12,14,16,19,21H,1-2,5,7-9H2,(H,20,22)(H,23,24)/t12-,14-,16+,19+/m0/s1				lincs	LSM-34402;	;formula	C19H23NO6
chebi:29567				D-alanyl phosphate		C[C@@H](N)C(=O)OP(O)(O)=O	D-Alanyl-phosphate	169.073	InChI=1S/C3H8NO5P/c1-2(4)3(5)9-10(6,7)8/h2H,4H2,1H3,(H2,6,7,8)/t2-/m1/s1	Alanylphosphate	HNBPGMZUKDCQEE-UWTATZPHSA-N	C3H8NO5P				cas	128595-42-6;	;kegg	C12021;	;formula	C3H8NO5P
chebi:125639				N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[2-(2,4,5-trihydroxyphenyl)ethylamino]propan-2-yl]amino]propan-2-yl]carbamic acid tert-butyl ester		C19H29N3O7	InChI=1S/C19H29N3O7/c1-10(21-17(27)11(2)22-18(28)29-19(3,4)5)16(26)20-7-6-12-8-14(24)15(25)9-13(12)23/h8-11,23-25H,6-7H2,1-5H3,(H,20,26)(H,21,27)(H,22,28)/t10-,11-/m0/s1	411.450	QPXXBQFEWKKJGB-QWRGUYRKSA-N	C[C@@H](C(=O)NCCC1=CC(=C(C=C1O)O)O)NC(=O)[C@H](C)NC(=O)OC(C)(C)C		chebi:16670		lincs	LSM-37199;	;formula	C19H29N3O7
chebi:67758				(-)-duryne E		InChI=1S/C36H58O2/c1-3-35(37)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36(38)4-2/h1-2,9-12,31-38H,5-8,13-30H2/b11-9-,12-10-,33-31+,34-32+/t35-,36-/m0/s1	O[C@H](\\C=C\\CCCCCCCCC\\C=C/CCCC\\C=C/CCCCCCCCC\\C=C\\[C@@H](O)C#C)C#C	XAIZWFVGVMCODQ-IJQLRHIVSA-N	C36H58O2	(3R,4E,15Z,21Z,32E,34R)-hexatriaconta-4,15,21,32-tetraene-1,35-diyne-3,34-diol	522.84450		chebi:73477	chebi:59831	chebi:35681		reaxys	21556542;	;formula	C36H58O2;	;pmid	21534590
chebi:127070				(1R)-1-(hydroxymethyl)-7-methoxy-1'-[oxo(3-pyridinyl)methyl]-N-propan-2-yl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		PVPFWHYBAZYTSA-FQEVSTJZSA-N	463.530	CC(C)NC(=O)N1CC2(CN(C2)C(=O)C3=CN=CC=C3)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC	C25H29N5O4	InChI=1S/C25H29N5O4/c1-15(2)27-24(33)30-14-25(12-29(13-25)23(32)16-5-4-8-26-10-16)21-18-7-6-17(34-3)9-19(18)28-22(21)20(30)11-31/h4-10,15,20,28,31H,11-14H2,1-3H3,(H,27,33)/t20-/m0/s1				lincs	LSM-38633;	;formula	C25H29N5O4
chebi:104238				N-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline		InChI=1S/C18H18ClN2S/c1-3-21-16-13-14(19)9-10-17(16)22-18(21)11-12-20(2)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3/q+1	329.869	HKYKXCKMZXXLBR-UHFFFAOYSA-N	CC[N+]1=C(SC2=C1C=C(C=C2)Cl)C=CN(C)C3=CC=CC=C3	C18H18ClN2S				lincs	LSM-15603;	;formula	C18H18ClN2S
chebi:130760				[(1S,2aS,8bS)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-4-ylmethanone		InChI=1S/C24H22FN3O2/c25-19-7-3-1-5-17(19)13-27-21-14-28(24(30)16-9-11-26-12-10-16)20-8-4-2-6-18(20)23(21)22(27)15-29/h1-12,21-23,29H,13-15H2/t21-,22-,23+/m1/s1	DIEPUCPGCIJAKU-ZLNRFVROSA-N	403.450	C1[C@@H]2[C@@H]([C@H](N2CC3=CC=CC=C3F)CO)C4=CC=CC=C4N1C(=O)C5=CC=NC=C5	C24H22FN3O2				lincs	LSM-42309;	;formula	C24H22FN3O2
chebi:112402				1-(1,3-benzodioxol-5-yl)-3-(3-pyridinylmethyl)urea		LKCPHXVUBWSZRD-UHFFFAOYSA-N	C14H13N3O3	InChI=1S/C14H13N3O3/c18-14(16-8-10-2-1-5-15-7-10)17-11-3-4-12-13(6-11)20-9-19-12/h1-7H,8-9H2,(H2,16,17,18)	C1OC2=C(O1)C=C(C=C2)NC(=O)NCC3=CN=CC=C3	271.272				lincs	LSM-23814;	;formula	C14H13N3O3
chebi:120114				4-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]benzamide		425.457	InChI=1S/C22H24FN5O3/c23-16-6-4-15(5-7-16)22(30)25-19-9-8-17(31-21(19)14-29)10-12-28-13-20(26-27-28)18-3-1-2-11-24-18/h1-7,11,13,17,19,21,29H,8-10,12,14H2,(H,25,30)/t17-,19+,21-/m1/s1	C22H24FN5O3	JEWVOUSHTDFCPR-SLYNCCJLSA-N	C1C[C@@H]([C@H](O[C@H]1CCN2C=C(N=N2)C3=CC=CC=N3)CO)NC(=O)C4=CC=C(C=C4)F				lincs	LSM-31557;	;formula	C22H24FN5O3
chebi:116477				2-cyano-3-(2,3,5,6-tetramethylphenyl)-2-propenethioamide		244.357	CC1=CC(=C(C(=C1C)C=C(C#N)C(=S)N)C)C	InChI=1S/C14H16N2S/c1-8-5-9(2)11(4)13(10(8)3)6-12(7-15)14(16)17/h5-6H,1-4H3,(H2,16,17)	C14H16N2S	DKMNDHCKWPIRJA-UHFFFAOYSA-N				lincs	LSM-27931;	;formula	C14H16N2S
chebi:96235				1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		InChI=1S/C27H36N6O4/c1-19-14-33(20(2)17-34)26(35)12-7-13-32-15-22(29-30-32)18-37-25(19)16-31(3)27(36)28-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,15,19-20,25,34H,7,12-14,16-18H2,1-3H3,(H,28,36)/t19-,20+,25-/m1/s1	508.614	C27H36N6O4	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)N=N2)[C@@H](C)CO	XVJRXGRWNAMAGP-OHUGHZGNSA-N		chebi:24995		lincs	LSM-7614;	;formula	C27H36N6O4
chebi:58098				2-dehydro-3-deoxy-D-glucarate(2-)		C6H6O7	QUURPCHWPQNNGL-OKKQSCSOSA-L	O[C@@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O	3-deoxy-D-erythro-hex-2-ulosarate	190.10760	2-dehydro-3-deoxy-D-glucarate	InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4-/m0/s1	2-dehydro-3-deoxy-D-glucarate dianion		chebi:33721		formula	C6H6O7
chebi:67094				alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc		alpha-L-Fuc-(1->3)-beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc	alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-D-glucosamine	alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose	InChI=1S/C28H48N2O19/c1-7-15(35)18(38)20(40)27(43-7)48-23-14(30-10(4)34)26(46-11(5-31)17(23)37)47-22-12(6-32)45-25(42)13(29-9(3)33)24(22)49-28-21(41)19(39)16(36)8(2)44-28/h7-8,11-28,31-32,35-42H,5-6H2,1-4H3,(H,29,33)(H,30,34)/t7-,8-,11+,12+,13+,14+,15+,16+,17-,18+,19+,20-,21-,22+,23+,24+,25?,26-,27-,28-/m0/s1	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose	F-LDN-F	C28H48N2O19	Fuc(alpha1-3)GalNAc(beta1-4)[Fuc(alpha1-3)]GlcNAc	FLAWIDHFPMWIFQ-OMMMSCIYSA-N	716.68270	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O				pmid	22241826;	;formula	C28H48N2O19
chebi:122424				2-[(2S,5R,6S)-5-[[2-(dimethylamino)-1-oxoethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(4-methoxyphenyl)methyl]acetamide		AFXALTHXBUYGQN-RCCFBDPRSA-N	393.478	C20H31N3O5	InChI=1S/C20H31N3O5/c1-23(2)12-20(26)22-17-9-8-16(28-18(17)13-24)10-19(25)21-11-14-4-6-15(27-3)7-5-14/h4-7,16-18,24H,8-13H2,1-3H3,(H,21,25)(H,22,26)/t16-,17+,18+/m0/s1	CN(C)CC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CC(=O)NCC2=CC=C(C=C2)OC		chebi:22475		lincs	LSM-33867;	;formula	C20H31N3O5
chebi:101855				LSM-13216		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@H](C)CO	C27H34N4O5S	InChI=1S/C27H34N4O5S/c1-19-13-31(20(2)16-32)27(33)24-12-8-7-11-23(24)22-10-6-5-9-21(22)17-36-25(19)14-30(4)37(34,35)26-15-29(3)18-28-26/h5-12,15,18-20,25,32H,13-14,16-17H2,1-4H3/t19-,20+,25-/m0/s1	526.650	JSYMGQYFJZOBEJ-DFIYOIEZSA-N				lincs	LSM-13216;	;formula	C27H34N4O5S
chebi:89709				DG(20:4(5Z,8Z,11Z,14Z)/20:2(11Z,14Z)/0:0)		Diacylglycerol	DAG(20:4n6/20:2n6)	Diglyceride	(2S)-3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	669.030	Diacylglycerol(20:4n6/20:2n6)	Diacylglycerol(20:4/20:2)	DAG(40:6)	1-Arachidonoyl-2-eicosadienoyl-sn-glycerol	KWNSFYWJPQIBQL-SZDMVCCJSA-N	Diacylglycerol(20:4w6/20:2w6)	DG(20:4w6/20:2w6)	DG(20:4n6/20:2n6)	DAG(20:4/20:2)	Diacylglycerol(40:6)	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23,25,29,31,41,44H,3-10,15-16,21-22,24,26-28,30,32-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,31-29-/t41-/m0/s1	DAG(20:4w6/20:2w6)	DG(40:6)	C43H72O5	DG(20:4/20:2)		chebi:18035		hmdb	HMDB07515;	;pmid	20671299;	;formula	C43H72O5
chebi:63196				(+)-caryolan-1-ol		(1S,2R,5S,8R)-4,4,8-trimethyltricyclo[6.3.1.0(2,5)]dodecan-1-ol	FUQAYSQLAOJBBC-MXYBEHONSA-N	C15H26O	222.36630	(+)-beta-caryophyllene alcohol	(+)-caryolan-1-ol	[H][C@]12CC[C@@]3(C)CCC[C@](O)(C3)[C@]1([H])CC2(C)C	InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15-/m0/s1		chebi:26878		pmid	21693706;	;formula	C15H26O
chebi:93085				7-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methyl-1-oxopropyl)amino]phenyl]-3-[[methyl-(phenylmethyl)amino]methyl]-4-oxo-5-thieno[2,3-b]pyridinecarboxylic acid propan-2-yl ester		InChI=1S/C37H37F2N3O4S/c1-22(2)35(44)40-26-16-14-25(15-17-26)34-28(19-41(5)18-24-10-7-6-8-11-24)32-33(43)29(37(45)46-23(3)4)21-42(36(32)47-34)20-27-30(38)12-9-13-31(27)39/h6-17,21-23H,18-20H2,1-5H3,(H,40,44)	C37H37F2N3O4S	CC(C)C(=O)NC1=CC=C(C=C1)C2=C(C3=C(S2)N(C=C(C3=O)C(=O)OC(C)C)CC4=C(C=CC=C4F)F)CN(C)CC5=CC=CC=C5	RANJJVIMTOIWIN-UHFFFAOYSA-N	657.772				lincs	LSM-3382;	;formula	C37H37F2N3O4S
chebi:81614				1,6-Dihydroxypyrene		Oc1ccc2ccc3c(O)ccc4ccc1c2c34	1,6-Pyrenediol	234.24940	InChI=1S/C16H10O2/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h1-8,17-18H	C16H10O2	RQJSAJJBBSJUFF-UHFFFAOYSA-N				cas	10262-84-7;	;kegg	C18263;	;formula	C16H10O2
chebi:37660				methanopterin		InChI=1S/C30H41N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H3,31,33,35,36,44)/t12-,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1	1-(4-{[(1R)-1-(2-amino-7-methyl-4-oxo-4,8-dihydropteridin-6-yl)ethyl]amino}phenyl)-1-deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}-alpha-D-ribofuranosyl)-D-ribitol	ZHAHWVAVMXKKOA-NKRFXTRVSA-N	C30H41N6O16P	772.65090	C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)c1nc2c(nc(N)nc2=O)[nH]c1C				cas	79484-89-2;	;pmid	6698019;	;formula	C30H41N6O16P
chebi:128865				[(2S,3R)-6-(cyclopropylmethyl)-1-[(4-fluorophenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol		366.473	PCERMERGZHURDO-FGZHOGPDSA-N	C23H27FN2O	C1CC1CN2CC3(C2)[C@@H]([C@H](N3CC4=CC=C(C=C4)F)CO)C5=CC=CC=C5	InChI=1S/C23H27FN2O/c24-20-10-8-18(9-11-20)13-26-21(14-27)22(19-4-2-1-3-5-19)23(26)15-25(16-23)12-17-6-7-17/h1-5,8-11,17,21-22,27H,6-7,12-16H2/t21-,22-/m1/s1				lincs	LSM-40417;	;formula	C23H27FN2O
chebi:106442				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4	479.612	InChI=1S/C28H37N3O4/c1-19-15-31(16-21-8-6-5-7-9-21)20(2)18-35-25-13-12-23(29-27(32)22-10-11-22)14-24(25)28(33)30(3)17-26(19)34-4/h5-9,12-14,19-20,22,26H,10-11,15-18H2,1-4H3,(H,29,32)/t19-,20-,26-/m1/s1	C28H37N3O4	FNWJNXZWDLFJNZ-XMERXJNXSA-N		chebi:24995		lincs	LSM-17801;	;formula	C28H37N3O4
chebi:48147				tetracenecarboxylate ester		tetracenecarboxylate esters	tetracenecarboxylate ester		chebi:33308		
chebi:115079				N-[7-(2-chlorophenyl)-5-(4-methoxyphenyl)-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide		COCC(=O)NC1=NC2=NC(CC(N2N1)C3=CC=CC=C3Cl)C4=CC=C(C=C4)OC	InChI=1S/C21H22ClN5O3/c1-29-12-19(28)24-20-25-21-23-17(13-7-9-14(30-2)10-8-13)11-18(27(21)26-20)15-5-3-4-6-16(15)22/h3-10,17-18H,11-12H2,1-2H3,(H2,23,24,25,26,28)	427.885	DPVMPIVJZJFLDH-UHFFFAOYSA-N	C21H22ClN5O3				lincs	LSM-26541;	;formula	C21H22ClN5O3
chebi:113644				1-[[(2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@@H](C)CO	QJWSWWKQIHLYJD-IMWIBFENSA-N	C26H36N4O4	InChI=1S/C26H36N4O4/c1-18-15-30(19(2)17-31)25(32)14-20-13-22(28(3)4)11-12-23(20)34-24(18)16-29(5)26(33)27-21-9-7-6-8-10-21/h6-13,18-19,24,31H,14-17H2,1-5H3,(H,27,33)/t18-,19+,24+/m1/s1	468.589				lincs	LSM-25076;	;formula	C26H36N4O4
chebi:94095				4-amino-3-(2-furanyl)thieno[2,3-b]thiophene-2,5-dicarbonitrile		InChI=1S/C12H5N3OS2/c13-4-7-9(6-2-1-3-16-6)10-11(15)8(5-14)18-12(10)17-7/h1-3H,15H2	C12H5N3OS2	C1=COC(=C1)C2=C(SC3=C2C(=C(S3)C#N)N)C#N	271.320	WNYPDLONIZAAOA-UHFFFAOYSA-N				lincs	LSM-4701;	;formula	C12H5N3OS2
chebi:77346				1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol		1-octadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phospho-1D-myo-inositol	865.12240	PI(18:0/18:1(9Z))	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1-18:0-2-18:1-phosphatidylinositol	(2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate	1-stearoyl-2-oleoyl-phosphatidylinositol	InChI=1S/C45H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37,40-45,48-52H,3-17,19,21-36H2,1-2H3,(H,53,54)/b20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1	C45H85O13P	1-octadecanoyl-2-(9Z-octadecenoyl)-glycero-3-phospho-(1'-myo-inositol)	YOBFISPJJWPPTK-BAAZTTAESA-N	18:0-18:1-PI		chebi:65090		metacyc	CPD-8324;	;formula	C45H85O13P;	;lipid_maps_instance	LMGP06010957
chebi:76930				omega-hydroxytetracosanoic acid		OCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	24-hydroxylignoceric acid	384.63610	C24H48O3	InChI=1S/C24H48O3/c25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24(26)27/h25H,1-23H2,(H,26,27)	24-hydroxytetracosanoic acid	omega-hydroxylignoceric acid	OVBKVWSHXDCSTK-UHFFFAOYSA-N		chebi:27283	chebi:59202	chebi:10615		reaxys	1800490;	;formula	C24H48O3
chebi:95051				2-(dichloromethyl)-4-(4-methylphenyl)-6-(methylthio)-1,3,5-triazine		VRYFPFHGCPTRHR-UHFFFAOYSA-N	300.208	CC1=CC=C(C=C1)C2=NC(=NC(=N2)SC)C(Cl)Cl	C12H11Cl2N3S	InChI=1S/C12H11Cl2N3S/c1-7-3-5-8(6-4-7)10-15-11(9(13)14)17-12(16-10)18-2/h3-6,9H,1-2H3		chebi:16385		lincs	LSM-6293;	;formula	C12H11Cl2N3S
chebi:63961				glycyl-glycyl-glycine		C6H11N3O4	189.16920	N-(N-Glycylglycyl)glycine	GGG	Gly-Gly-Gly	(Gly)3	NCC(=O)NCC(=O)NCC(O)=O	Diglycylglycine	glycylglycylglycine	GlyGlyGly	InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)	XKUKSGPZAADMRA-UHFFFAOYSA-N		chebi:47923		beilstein	1711130;	;cas	556-33-2;	;pdbechem	GGG;	;reaxys	1711130;	;formula	C6H11N3O4
chebi:55554				inosine 3'-monophosphate		3'-inosinic acid	XALREVCCJXUVAL-KQYNXXCUSA-N	C10H13N4O8P	InChI=1S/C10H13N4O8P/c15-1-4-7(22-23(18,19)20)6(16)10(21-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1	348.20600	OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(O)ncnc12		chebi:37020		formula	C10H13N4O8P
chebi:6411				Leptodactylone		TUFLVKBJDSZLAW-UHFFFAOYSA-N	222.195	C11H10O5	InChI=1S/C11H10O5/c1-14-7-5-8(15-2)10(13)11-6(7)3-4-9(12)16-11/h3-5,13H,1-2H3	COc1cc(OC)c2ccc(=O)oc2c1O	Leptodactylone				cas	61899-44-3;	;kegg	C09271;	;knapsack	C00002479;	;formula	C11H10O5
chebi:130502				(8R,9R,10R)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		DPVYQVLSTSPGBR-HZFUHODCSA-N	InChI=1S/C29H29FN4O2/c30-24-6-3-7-25(17-24)32-29(36)33-15-1-2-16-34-26(19-33)28(27(34)20-35)23-12-10-21(11-13-23)8-9-22-5-4-14-31-18-22/h3-7,10-14,17-18,26-28,35H,1-2,15-16,19-20H2,(H,32,36)/t26-,27-,28+/m0/s1	C1CCN2[C@@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5	484.566	C29H29FN4O2				lincs	LSM-42051;	;formula	C29H29FN4O2
chebi:124936				(4aS,6S,7S,7aR)-6-[6-amino-8-[(4-chlorophenyl)thio]-9-purinyl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol		C1[C@H]2[C@@H]([C@@H]([C@H](O2)N3C4=C(C(=NC=N4)N)N=C3SC5=CC=C(C=C5)Cl)O)OP(=O)(O1)O	471.814	AAZMHPMNAVEBRE-OXUWNYNTSA-N	InChI=1S/C16H15ClN5O6PS/c17-7-1-3-8(4-2-7)30-16-21-10-13(18)19-6-20-14(10)22(16)15-11(23)12-9(27-15)5-26-29(24,25)28-12/h1-4,6,9,11-12,15,23H,5H2,(H,24,25)(H2,18,19,20)/t9-,11-,12-,15-/m0/s1	C16H15ClN5O6PS		chebi:19834		lincs	LSM-36394;	;formula	C16H15ClN5O6PS
chebi:63323				9(R)-HPODE(1-)		(9R,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate	JGUNZIWGNMQSBM-WXUVIADPSA-M	C18H31O4	InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+/t17-/m0/s1	CCCCC\\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO	311.43630		chebi:131862	chebi:35757		cas	67597-24-4;	;pmid	18439634	20043865	18031288;	;formula	C18H31O4
chebi:64191				nafadotride		InChI=1S/C22H27N3O2/c1-3-4-11-25-12-7-8-17(25)15-24-22(26)20-13-16(14-23)18-9-5-6-10-19(18)21(20)27-2/h5-6,9-10,13,17H,3-4,7-8,11-12,15H2,1-2H3,(H,24,26)	(+-)-nafadotride	IDZASIQMRGPBCQ-UHFFFAOYSA-N	CCCCN1CCCC1CNC(=O)c1cc(C#N)c2ccccc2c1OC	nafadotride	365.46870	N-[(1-butylpyrrolidin-2-yl)methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide	C22H27N3O2		chebi:18379	chebi:35618	chebi:48739		wikipedia	Nafadotride;	;lincs	LSM-1755;	;formula	C22H27N3O2;	;cas	149649-22-9;	;pmid	9252981	8531087;	;reaxys	8356954
chebi:52288				1-octadec-9-enoylglycero-3-phosphate		2-hydroxy-3-(phosphonooxy)propyl octadec-9-enoate	436.51980	WRGQSWVCFNIUNZ-UHFFFAOYSA-N	InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)	C21H41O7P	[H]C(CCCCCCCC)=C([H])CCCCCCCC(=O)OCC(O)COP(O)(O)=O		chebi:76629		cas	22002-87-5;	;formula	C21H41O7P
chebi:64080				(1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol		A 77636	QLJOSZATCBCBDR-DFKUFRTHSA-N	C20H27NO3	A77636	A-77636	(1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol	NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2	329.43330	InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20?/m0/s1				patent	US6057364	EP870757;	;lincs	LSM-20969;	;reaxys	5855679;	;formula	C20H27NO3
chebi:119263				LSM-30712		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=CC=C4OC)C5=CC=CC=C5N2C)[C@H](C)CO	C34H40N4O5	InChI=1S/C34H40N4O5/c1-22-18-38(23(2)20-39)33(40)32-31(26-14-8-10-16-28(26)37(32)4)25-13-7-6-12-24(25)21-43-30(22)19-36(3)34(41)35-27-15-9-11-17-29(27)42-5/h6-17,22-23,30,39H,18-21H2,1-5H3,(H,35,41)/t22-,23-,30-/m1/s1	584.706	AYMJUORULYIZBX-IQLGONJTSA-N		chebi:46867		lincs	LSM-30712;	;formula	C34H40N4O5
chebi:48985				8-chloroquinoline		C9H6ClN	InChI=1S/C9H6ClN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H	RUSMDMDNFUYZTM-UHFFFAOYSA-N	8-chloroquinoline	163.60338	Clc1cccc2cccnc12				cas	611-33-6;	;beilstein	2995;	;formula	C9H6ClN
chebi:32526				D-histidinium(1+)		D-histidinium	C6H10N3O2	HNDVDQJCIGZPNO-RXMQYKEDSA-O	D-histidinium(1+)	156.16262	InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m1/s1	D-histidine monocation	(2R)-2-ammonio-3-(1H-imidazol-3-ium-4-yl)propanoate	[NH3+][C@H](Cc1c[nH]c[nH+]1)C([O-])=O		chebi:32531		gmelin	279474;	;formula	C6H10N3O2
chebi:72763				fumitremorgin C		C22H25N3O3	[H][C@@]12CCCN1C(=O)[C@]1([H])Cc3c([nH]c4cc(OC)ccc34)[C@H](C=C(C)C)N1C2=O	InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1	379.45220	DBEYVIGIPJSTOR-FHWLQOOXSA-N	tryptoquivaline	(5aS,12S,14aS)-9-methoxy-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione	fumitremorgin C		chebi:35618		hmdb	HMDB38642;	;formula	C22H25N3O3;	;cas	118974-02-0;	;patent	WO2007059330;	;pmid	20655304	19226505	19763315	22344914;	;reaxys	4586854
chebi:78398				5-(2-oxopropylideneamino)-6-D-ribitylaminouracil		330.29390	CC(=O)\\C=N\\c1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O	C12H18N4O7	LXKLTDXEFFOBPT-CEKOQDAHSA-N	InChI=1S/C12H18N4O7/c1-5(18)2-13-8-10(15-12(23)16-11(8)22)14-3-6(19)9(21)7(20)4-17/h2,6-7,9,17,19-21H,3-4H2,1H3,(H3,14,15,16,22,23)/b13-2+/t6-,7+,9-/m0/s1	1-deoxy-1-({2,6-dioxo-5-[(EE)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol	5-OP-RU				pdbechem	2LJ;	;pmid	24695216;	;formula	C12H18N4O7
chebi:118654				4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]-3-oxanyl]benzamide		414.471	InChI=1S/C23H27FN2O4/c24-18-8-6-17(7-9-18)23(29)26-20-11-10-19(30-21(20)15-27)14-22(28)25-13-12-16-4-2-1-3-5-16/h1-9,19-21,27H,10-15H2,(H,25,28)(H,26,29)/t19-,20+,21+/m1/s1	C23H27FN2O4	TXCGFGBWYOSXMX-HKBOAZHASA-N	C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCCC2=CC=CC=C2)CO)NC(=O)C3=CC=C(C=C3)F				lincs	LSM-30103;	;formula	C23H27FN2O4
chebi:81984				Diclosulam		CCOc1nc(F)cc2nc(nn12)S(=O)(=O)Nc1c(Cl)cccc1Cl	C13H10Cl2FN5O3S	QNXAVFXEJCPCJO-UHFFFAOYSA-N	406.22000	InChI=1S/C13H10Cl2FN5O3S/c1-2-24-13-17-9(16)6-10-18-12(19-21(10)13)25(22,23)20-11-7(14)4-3-5-8(11)15/h3-6,20H,2H2,1H3		chebi:35358		cas	145701-21-9;	;kegg	C18821;	;formula	C13H10Cl2FN5O3S
chebi:89524				epietiocholanolone		Etiocholan-3b-ol-17-one	b-Etiocholanolone	5b-Epiandrosterone	3b-Hydroxy-5b-androstane-17-one	5b-Androstane-3b-ol-17-one	M1A	[C@@H]1(CC[C@@]2([C@]3(CC[C@@]4(C(CC[C@]4([C@@]3(CC[C@@]2(C1)[H])[H])[H])=O)C)[H])C)O	Methyl-1-alpha	3b-Hydroxyetiocholan-17-one	Epi-5b-Androsterone	C19H30O2	3b-Hydroxy-17-oxo-5b-androstane	QGXBDMJGAMFCBF-XRJZGPCZSA-N	5b-Androstan-3b-ol-17-one	290.441	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,18+,19+/m1/s1	3b-Etiocholanolone	Epiaetiocholanolone	3b-Hydroxy-5b-androstan-17-one	beta-Etiocholanolone				cas	571-31-3;	;hmdb	HMDB00546;	;pmid	17716701	12881455;	;formula	C19H30O2
chebi:95207				propanoic acid [(4R,5S,6S,7R,9R,10R,16R)-6-[[4-(dimethylamino)-3-hydroxy-5-[[4-hydroxy-4,6-dimethyl-5-(1-oxopropoxy)-2-oxanyl]oxy]-6-methyl-2-oxanyl]oxy]-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] ester		813.970	DMUAPQTXSSNEDD-BJXZGPOLSA-N	InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/t23-,24-,25?,26?,27+,28+,29-,33?,34?,35?,36?,37+,38+,39?,40?,41?/m1/s1	CCC(=O)O[C@@H]1CC(=O)O[C@@H](CC=CC=C[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)O)C	C41H67NO15				lincs	LSM-6500;	;formula	C41H67NO15
chebi:91887				N-[4-[[5-(3-butyl-4-oxo-1,2-dihydroquinazolin-2-yl)-2-methoxyphenyl]methoxy]phenyl]acetamide		CCCCN1C(NC2=CC=CC=C2C1=O)C3=CC(=C(C=C3)OC)COC4=CC=C(C=C4)NC(=O)C	473.564	LUUUMPKAFPXQRW-UHFFFAOYSA-N	InChI=1S/C28H31N3O4/c1-4-5-16-31-27(30-25-9-7-6-8-24(25)28(31)33)20-10-15-26(34-3)21(17-20)18-35-23-13-11-22(12-14-23)29-19(2)32/h6-15,17,27,30H,4-5,16,18H2,1-3H3,(H,29,32)	C28H31N3O4				lincs	LSM-1823;	;formula	C28H31N3O4
chebi:110566				N-[(4R,7S,8S)-5-[(4-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		471.565	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)F	LJEPJNUBINCHMU-YYULODDRSA-N	C26H34FN3O4	InChI=1S/C26H34FN3O4/c1-17-13-30(14-20-6-8-21(27)9-7-20)18(2)16-34-24-11-10-22(28-19(3)31)12-23(24)26(32)29(4)15-25(17)33-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)/t17-,18+,25+/m0/s1		chebi:24995		lincs	LSM-22011;	;formula	C26H34FN3O4
chebi:78729				S. flexneri serotype Y O-polysaccharide (O factor 9-negative)		(C26H43NO17)nH2O	[2)-alpha-L-Rha(III)-(1->2)-alpha-L-Rha(II)-(1->3)-alpha-L-Rha(I)-(1->3)-beta-D-GlcNAc-(1->]n	[2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->]n				pmid	23283000	24671799;	;formula	(C26H43NO17)nH2O
chebi:95593				N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		529.650	InChI=1S/C27H35N3O6S/c1-6-7-8-10-21-13-24-26(28-15-21)36-25(19(2)16-30(27(24)32)20(3)18-31)17-29(4)37(33,34)23-12-9-11-22(14-23)35-5/h9,11-15,19-20,25,31H,6-7,16-18H2,1-5H3/t19-,20-,25+/m1/s1	C27H35N3O6S	LMGISOPGJGQDCH-FHAGJXEFSA-N	CCCC#CC1=CC2=C(N=C1)O[C@H]([C@@H](CN(C2=O)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC(=C3)OC		chebi:35358		lincs	LSM-6972;	;formula	C27H35N3O6S
chebi:34784				hepoxilin B3		Hepoxilin B3	HXB3	336.466	C20H32O4	10-hydroxy-11S,12S-epoxy-5Z,8Z,14Z-eicosatrienoic acid	C(\\C([C@H]1[C@H](C/C=C\\CCCCC)O1)O)=C\\C/C=C\\CCCC(=O)O	(5Z,8Z)-10-hydroxy-10-{(2S,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid	DWNBPRRXEVJMPO-RNGYDEEPSA-N	HxB3	InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/b7-6-,12-9-,14-11-/t17?,18-,20-/m0/s1		chebi:61498	chebi:73155	chebi:24654	chebi:15904	chebi:36200		cas	71799-95-6;	;kegg	C14810;	;pmid	10692117	2180942	11851887;	;formula	C20H32O4;	;lipid_maps_instance	LMFA03090003
chebi:93622				LSM-4086		328.218	VWNTVBUUMIYLON-UHFFFAOYSA-N	C13H11Cl2N3OS	C1=CC(=CNNC(=O)CSC2=C(C=CC(=C2)Cl)Cl)N=C1	InChI=1S/C13H11Cl2N3OS/c14-9-3-4-11(15)12(6-9)20-8-13(19)18-17-7-10-2-1-5-16-10/h1-7,17H,8H2,(H,18,19)		chebi:23697		lincs	LSM-4086;	;formula	C13H11Cl2N3OS
chebi:16204		chebi:14788	chebi:22710	chebi:8114	chebi:11159		phloroglucinol		1,3,5-trihydroxybenzene	1,3,5-Benzenetriol	InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H	benzene-1,3,5-triol	s-Trihydroxybenzene	126.11004	QCDYQQDYXPDABM-UHFFFAOYSA-N	Phloroglucinol	C6H6O3	1,3,5-Trihydroxybenzene	Oc1cc(O)cc(O)c1				wikipedia	Phloroglucinol;	;um-bbd_compid	c0026;	;kegg	C02183	D00152;	;hmdb	HMDB13675;	;formula	C6H6O3;	;cas	108-73-6;	;reaxys	1341907;	;pmid	25456733	25640118;	;knapsack	C00002665;	;metacyc	CPD-16
chebi:63097				N-\{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl\}-32-(indol-3-yl)-29-oxo-4,7,10,13,16,19,22,25-octaoxa-28-azadotriacontan-1-amide		892.98880	XGTAUMORDDXRPO-UHFFFAOYSA-N	C42H64N6O15	InChI=1S/C42H64N6O15/c43-41(51)36(9-3-4-14-45-42(52)37-11-12-40(63-37)48(53)54)47-39(50)13-16-55-18-20-57-22-24-59-26-28-61-30-31-62-29-27-60-25-23-58-21-19-56-17-15-44-38(49)10-5-6-33-32-46-35-8-2-1-7-34(33)35/h1-2,7-8,11-12,32,36,46H,3-6,9-10,13-31H2,(H2,43,51)(H,44,49)(H,45,52)(H,47,50)	N-{1-amino-6-[(5-nitro-2-furoyl)amino]-1-oxohexan-2-yl}-32-(1H-indol-3-yl)-29-oxo-4,7,10,13,16,19,22,25-octaoxa-28-azadotriacontan-1-amide	NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12		chebi:29347	chebi:46774		pmid	21944756;	;formula	C42H64N6O15
chebi:58905				S-sulfanylglutathionate(1-)		338.38100	C10H16N3O6S2	QBOLVLBSUGJHGB-WDSKDSINSA-M	(2S)-2-azaniumyl-5-({(2R)-1-[(carboxylatomethyl)amino]-3-disulfanyl-1-oxopropan-2-yl}amino)-5-oxopentanoate	[NH3+][C@@H](CCC(=O)N[C@@H](CSS)C(=O)NCC([O-])=O)C([O-])=O	S-sulfanylglutathione	InChI=1S/C10H17N3O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1	(2S)-2-azaniumyl-4-{[(1R)-1-[(carboxylatomethyl)carbamoyl]-2-disulfanylethyl]carbamoyl}butanoate		chebi:33558		formula	C10H16N3O6S2
chebi:70682				Tormentic acid		InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1	[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C	C30H48O5	(2alpha,3beta)-2,3,19-Trihydroxyurs-12-en-28-oic acid	488.69910	OXVUXGFZHDKYLS-BLIWDXROSA-N				formula	C30H48O5
chebi:87507				(4Z)-2-oxohept-4-enedioate		C(=C\\CC(C([O-])=O)=O)\\CC([O-])=O	(3Z)-6-oxohept-3-enedioate	(4Z)-2-oxohept-4-enedioate	ICGKEQXHPZUYSF-UPHRSURJSA-L	InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,9,10)(H,11,12)/p-2/b2-1-	C7H6O5	170.120		chebi:28965		reaxys	5866162;	;formula	C7H6O5
chebi:73293				Asp-Phe-Val-Tyr		C27H34N4O8	542.58090	L-Asp-L-Phe-L-Val-L-Tyr	JQWFNULBEWBJQM-FKEBYFGASA-N	CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	DFVY	L-alpha-aspartyl-L-phenylalanyl-L-valyl-L-tyrosine	InChI=1S/C27H34N4O8/c1-15(2)23(26(37)30-21(27(38)39)13-17-8-10-18(32)11-9-17)31-25(36)20(12-16-6-4-3-5-7-16)29-24(35)19(28)14-22(33)34/h3-11,15,19-21,23,32H,12-14,28H2,1-2H3,(H,29,35)(H,30,37)(H,31,36)(H,33,34)(H,38,39)/t19-,20-,21-,23-/m0/s1		chebi:48030		formula	C27H34N4O8
chebi:91941				2-(3-fluorophenyl)-1-oxo-1,2-benzothiazol-3-one		C1=CC=C2C(=C1)C(=O)N(S2=O)C3=CC(=CC=C3)F	InChI=1S/C13H8FNO2S/c14-9-4-3-5-10(8-9)15-13(16)11-6-1-2-7-12(11)18(15)17/h1-8H	261.273	ZPSKJWCPAZKGQG-UHFFFAOYSA-N	C13H8FNO2S				lincs	LSM-1883;	;formula	C13H8FNO2S
chebi:123098				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C	C23H28N2O7S	476.545	InChI=1S/C23H28N2O7S/c1-30-19-6-4-3-5-14(19)12-24-22(27)11-16-10-18-17-9-15(25-33(2,28)29)7-8-20(17)32-23(18)21(13-26)31-16/h3-9,16,18,21,23,25-26H,10-13H2,1-2H3,(H,24,27)/t16-,18-,21-,23+/m1/s1	SVPAUNQWUYQQNC-LBJGLMTLSA-N		chebi:35358		lincs	LSM-34541;	;formula	C23H28N2O7S
chebi:109922				4-[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		520.645	C28H32N4O4S	JOUFKROXUSGCKL-IZVMNLJQSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO	InChI=1S/C28H32N4O4S/c1-20-16-32(21(2)19-33)37(34,35)28-12-11-24(23-9-7-22(15-29)8-10-23)14-26(28)36-27(20)18-31(3)17-25-6-4-5-13-30-25/h4-14,20-21,27,33H,16-19H2,1-3H3/t20-,21-,27-/m0/s1		chebi:18379		lincs	LSM-21349;	;formula	C28H32N4O4S
chebi:133685				glycosyl-N-hexadecanoylsphinganine		N-(hexadecanoyl)-glycosylsphinganine	glycosyl-N-palmitoylsphinganine		chebi:62941		formula	
chebi:108161				N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(1-pyrrolidinylsulfonyl)aniline		405.470	InChI=1S/C19H23N3O5S/c1-27-16-6-4-15(5-7-16)10-11-20-18-9-8-17(14-19(18)22(23)24)28(25,26)21-12-2-3-13-21/h4-9,14,20H,2-3,10-13H2,1H3	COC1=CC=C(C=C1)CCNC2=C(C=C(C=C2)S(=O)(=O)N3CCCC3)[N+](=O)[O-]	C19H23N3O5S	OSZAJYODVQGSCR-UHFFFAOYSA-N		chebi:35358		lincs	LSM-19538;	;formula	C19H23N3O5S
chebi:116175				2-(4-bromophenyl)-4-quinolinecarboxylic acid (2-oxo-3-oxolanyl) ester		412.234	C1COC(=O)C1OC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=C(C=C4)Br	C20H14BrNO4	PDOHGSITFBKCRS-UHFFFAOYSA-N	InChI=1S/C20H14BrNO4/c21-13-7-5-12(6-8-13)17-11-15(14-3-1-2-4-16(14)22-17)19(23)26-18-9-10-25-20(18)24/h1-8,11,18H,9-10H2				lincs	LSM-27631;	;formula	C20H14BrNO4
chebi:90522				alkali blue 4B		alkali blue	C32H26N3NaO3S	AOADSHDCARXSGL-ZMIIQOOPSA-M	Sodium ((4-((4-amino-m-tolyl)(4-(phenylimino)cyclohexa-2,5-dien-1-ylidene)methyl)phenyl)amino)benzenesulphonate	sodium 2-(4-{(4-amino-3-methylphenyl)[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl}anilino)benzene-1-sulfonate	[Na+].C=1(C(=CC=CC1)NC=2C=CC(=CC2)\\C(=C/3\\C=C/C(/C=C3)=N/C=4C=CC=CC4)\\C=5C=C(C(=CC5)N)C)S([O-])(=O)=O	acid blue 110	555.624	InChI=1S/C32H27N3O3S.Na/c1-22-21-25(15-20-29(22)33)32(23-11-16-27(17-12-23)34-26-7-3-2-4-8-26)24-13-18-28(19-14-24)35-30-9-5-6-10-31(30)39(36,37)38;/h2-21,35H,33H2,1H3,(H,36,37,38);/q;+1/p-1/b32-23-,34-27+;	C.I. 42750				cas	62152-67-4;	;formula	C32H26N3NaO3S
chebi:121368				5,5-dioxo-1-(4-phenoxyphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one		C1C2CS(=O)(=O)CC2N(C1=O)C3=CC=C(C=C3)OC4=CC=CC=C4	343.399	GDLCPBKSWGLXRT-UHFFFAOYSA-N	C18H17NO4S	InChI=1S/C18H17NO4S/c20-18-10-13-11-24(21,22)12-17(13)19(18)14-6-8-16(9-7-14)23-15-4-2-1-3-5-15/h1-9,13,17H,10-12H2		chebi:35618		lincs	LSM-32811;	;formula	C18H17NO4S
chebi:31459				3,7,12-trioxo-5beta-cholanic acid		OHXPGWPVLFPUSM-KLRNGDHRSA-N	3,7,12-trioxo-5beta-cholanic acid	C24H34O5	3,7,12-trioxo-5beta-cholan-24-oic acid	3,7,12-trioxocholanic acid	InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1	Dehydrocholic acid	402.52376	3,7,12-triketocholanic acid	3,7,12-Triketo-5beta-cholanoic acid	Decholin	[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC(O)=O				beilstein	3226734;	;lincs	LSM-5960;	;kegg	C13154	D01693;	;gmelin	1109714;	;formula	C24H34O5;	;lipid_maps_instance	LMST04010106;	;cas	81-23-2
chebi:127652				LSM-39209		KBGVHZBKJITMSF-OXFDMBILSA-N	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21-,22-,23-/m1/s1	C25H35N3O6	C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC	473.563		chebi:24995		lincs	LSM-39209;	;formula	C25H35N3O6
chebi:79068		chebi:3919		crocin-1		trans-crocetin bis(beta-D-gentiobiosyl) ester	C\\C(\\C=C\\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\\C)/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	crocine	crocetin di-gentiobiose ester	bis(beta-D-gentiobiosyl) crocetin	Saffron	crocetin digentiobioside	crocetin di-beta-D-gentiobiose ester	bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate	Natural yellow 6	C44H64O24	InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1	976.96460	C.I. 75100	Natural yellow 19	SEBIKDIMAPSUBY-RTJKDTQDSA-N	alpha-crocin	Natural red 1				wikipedia	Crocin;	;kegg	C08589;	;hmdb	HMDB02398;	;formula	C44H64O24;	;cas	39465-00-4	42553-65-1;	;reaxys	78445;	;metacyc	CPD-8666;	;knapsack	C00003769;	;pmid	24697694	24839356	17704979	14514073	24132704	24659065	24401376	21398065	24275090
chebi:16031		chebi:5904	chebi:24800	chebi:14446	chebi:46118		indole-3-acetamide		174.19928	C10H10N2O	ZOAMBXDOGPRZLP-UHFFFAOYSA-N	InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)	Indole-3-acetamide	indoleacetamide	2-(1H-indol-3-yl)acetamide	3-indoleacetamide	indole-3-acetamide	NC(=O)Cc1c[nH]c2ccccc12	1H-indole-3-acetamide		chebi:22160		cas	879-37-8;	;pdbechem	TSR;	;kegg	C02693;	;hmdb	HMDB29739;	;formula	C10H10N2O;	;beilstein	143368;	;reaxys	143368;	;metacyc	CPD-237;	;knapsack	C00000108;	;pmid	22210218	23306880	24350783	23521653	22447967	22079545
chebi:59075				4-allyl-2-isopropoxyphenol		C12H16O2	192.25420	4-allyl-2-isopropoxy-phenol	2-[(propan-2-yl)oxy]-4-(prop-2-en-1-yl)phenol	2-isopropoxy-4-allylphenol	2-(1-methylethoxy)-4-(2-propen-1-yl)-phenol	4-allyl-2-isopropoxyphenol	CC(C)Oc1cc(CC=C)ccc1O	ICVLUTHYXHYLPY-UHFFFAOYSA-N	InChI=1S/C12H16O2/c1-4-5-10-6-7-11(13)12(8-10)14-9(2)3/h4,6-9,13H,1,5H2,2-3H3				beilstein	8832062;	;pmid	9084914;	;formula	C12H16O2;	;reaxys	8832062
chebi:71754				phosphatidylethanolamine 44:0 zwitterion		860.2781	PE(44:0)	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PE 44:0	phosphatidylethanolamine(44:0)	C49H98NO8P		chebi:64612		formula	C49H98NO8P
chebi:108443				5-[(1-ethyl-2,5-dimethyl-3-pyrrolyl)methylidene]-2-sulfanylidene-4-thiazolidinone		GGVNEIPBUXHWIQ-UHFFFAOYSA-N	CCN1C(=CC(=C1C)C=C2C(=O)NC(=S)S2)C	InChI=1S/C12H14N2OS2/c1-4-14-7(2)5-9(8(14)3)6-10-11(15)13-12(16)17-10/h5-6H,4H2,1-3H3,(H,13,15,16)	266.385	C12H14N2OS2				lincs	LSM-19819;	;formula	C12H14N2OS2
chebi:126852				LSM-38415		InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-20-19(28-4)8-6-16(30-20)9-10-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16-,19-,20-/m0/s1	OISGRMDYSXSLAB-QHERXFFYSA-N	415.484	C[C@H]1C(=O)N(C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	C22H29N3O5		chebi:24995		lincs	LSM-38415;	;formula	C22H29N3O5
chebi:117010				N-[2-methyl-5-(2-thiazolo[5,4-b]pyridinyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide		InChI=1S/C21H17N3O4S2/c1-13-4-5-14(20-23-16-3-2-8-22-21(16)29-20)11-17(13)24-30(25,26)15-6-7-18-19(12-15)28-10-9-27-18/h2-8,11-12,24H,9-10H2,1H3	CC1=C(C=C(C=C1)C2=NC3=C(S2)N=CC=C3)NS(=O)(=O)C4=CC5=C(C=C4)OCCO5	439.510	MRGGLPVOIYGMLU-UHFFFAOYSA-N	C21H17N3O4S2		chebi:35358		lincs	LSM-28458;	;formula	C21H17N3O4S2
chebi:81434				Istamycin KL1		CN[C@H]1[C@H](O)C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O	QOLRPJXGRXMWJL-NVLSRCHWSA-N	InChI=1S/C13H28N4O6/c1-17-8-5(18)2-4(15)12(11(8)21)23-13-7(16)10(20)9(19)6(3-14)22-13/h4-13,17-21H,2-3,14-16H2,1H3/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+/m0/s1	336.38460	C13H28N4O6				kegg	C17983;	;formula	C13H28N4O6
chebi:30694				trans-tetrakis[dimethyl(phenyl)phosphane]bis(dinitrogen)molybdenum		LDPFEPHNZHOPME-UHFFFAOYSA-N	C[P-](C)(c1ccccc1)[Mo+4]([N]#N)([N]#N)([P-](C)(C)c1ccccc1)([P-](C)(C)c1ccccc1)[P-](C)(C)c1ccccc1	(OC-6-11)-tetrakis[dimethyl(phenyl)phosphane]bis(dinitrogen)molybdenum	trans-[Mo(N2)2(PMe2Ph)4]	C32H44MoN4P4	704.55376	InChI=1S/4C8H11P.Mo.2N2/c4*1-9(2)8-6-4-3-5-7-8;;2*1-2/h4*3-7H,1-2H3;;;				gmelin	161358;	;molbase	736;	;formula	C32H44MoN4P4
chebi:86140				(4Z)-hexadecenoic acid		C16H30O2	(Z)-hexadec-4-enoic acid	CCCCCCCCCCC\\C=C/CCC(O)=O	cis-hexadec-4-enoic acid	OXGMPGKZDZPDIF-SEYXRHQNSA-N	254.40820	InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h12-13H,2-11,14-15H2,1H3,(H,17,18)/b13-12-	(4Z)-hexadec-4-enoic acid		chebi:24548		reaxys	1909928;	;formula	C16H30O2;	;metacyc	CPD-17473
chebi:65456				asprellic acid C		[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(COC(=O)\\C=C\\c3ccc(O)cc3)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)\\C=C/c4ccc(O)cc4)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O	(3beta)-27-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}olean-12-en-28-oic acid	C48H60O8	3-O-cis-p-coumaroyl-27-O-trans-p-coumaroyl-3beta,27-dihydroxy-olean-12-en-28-oic acid	764.98520	InChI=1S/C48H60O8/c1-43(2)25-26-47(42(53)54)27-28-48(30-55-40(51)19-11-31-7-13-33(49)14-8-31)35(36(47)29-43)17-18-38-45(5)23-22-39(44(3,4)37(45)21-24-46(38,48)6)56-41(52)20-12-32-9-15-34(50)16-10-32/h7-17,19-20,36-39,49-50H,18,21-30H2,1-6H3,(H,53,54)/b19-11+,20-12-/t36-,37-,38+,39-,45-,46+,47-,48-/m0/s1	YBOIBOWMTWFCEG-AINGNVPBSA-N		chebi:25384		pmid	8133297;	;formula	C48H60O8
chebi:99647				N-[(2S,3S)-4-[[(2R)-1-hydroxypropan-2-yl]-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-methoxy-3-methylbutyl]-N-methylcyclopropanecarboxamide		InChI=1S/C22H32F3N3O4/c1-14(19(32-4)12-27(3)20(30)16-5-6-16)11-28(15(2)13-29)21(31)26-18-9-7-17(8-10-18)22(23,24)25/h7-10,14-16,19,29H,5-6,11-13H2,1-4H3,(H,26,31)/t14-,15+,19+/m0/s1	459.503	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@@H](CN(C)C(=O)C2CC2)OC	C22H32F3N3O4	GUZASBNVYSIPQO-QMTMVMCOSA-N				lincs	LSM-11026;	;formula	C22H32F3N3O4
chebi:86825				lignin cw compound-3007		500.16824709599996	InChI=1S/C26H28O10/c1-15(13-27)34-22-10-8-20(12-25(22)32-6)26(36-18(4)30)21(14-33-16(2)28)19-7-9-23(35-17(3)29)24(11-19)31-5/h7-13,21,26H,1,14H2,2-6H3	YLBJAHXTMJLFGN-UHFFFAOYSA-N	C=C(C=O)OC=1C=CC(=CC1OC)C(C(COC(C)=O)C=2C=CC(=C(C2)OC)OC(C)=O)OC(C)=O	C26H28O10				formula	C26H28O10
chebi:117954				2-[(2R,3R,6R)-3-[[(4-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide		JFCILRCMDYZKAM-OTWHNJEPSA-N	InChI=1S/C21H29FN4O4/c22-15-3-5-16(6-4-15)24-21(29)25-18-8-7-17(30-19(18)14-27)13-20(28)23-9-12-26-10-1-2-11-26/h3-8,17-19,27H,1-2,9-14H2,(H,23,28)(H2,24,25,29)/t17-,18+,19-/m0/s1	C21H29FN4O4	C1CCN(C1)CCNC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=C(C=C3)F	420.479				lincs	LSM-29403;	;formula	C21H29FN4O4
chebi:124213				4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[[1-oxo-3-(1-piperidinyl)propyl]amino]ethyl]-3-oxanyl]benzamide		WNYASTHCVUIKOZ-NJDAHSKKSA-N	C23H34FN3O4	435.533	C1CCN(CC1)CCC(=O)NCC[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=CC=C(C=C3)F	InChI=1S/C23H34FN3O4/c24-18-6-4-17(5-7-18)23(30)26-20-9-8-19(31-21(20)16-28)10-12-25-22(29)11-15-27-13-2-1-3-14-27/h4-7,19-21,28H,1-3,8-16H2,(H,25,29)(H,26,30)/t19-,20-,21-/m1/s1				lincs	LSM-35655;	;formula	C23H34FN3O4
chebi:73112				1,8-diaminooctane		Octamethylenediamine	octane-1,8-diamine	NCCCCCCCCN	1,8-Octylenediamine	C8H20N2	1,8-Octamethylenediamine	144.25780	alpha,omega-diaminooctane	InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2	1,8-octanediamine	PWGJDPKCLMLPJW-UHFFFAOYSA-N		chebi:35411		cas	373-44-4;	;reaxys	1735426;	;formula	C8H20N2;	;metacyc	18-DIAMINOOCTANE
chebi:5013				Fenuron		XXOYNJXVWVNOOJ-UHFFFAOYSA-N	164.205	C9H12N2O	Fenuron	CN(C)C(=O)Nc1ccccc1	InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)				cas	101-42-8;	;kegg	C11224;	;formula	C9H12N2O
chebi:5899				indinavir sulfate		Indinavir sulfate	711.870	C36H47N5O4.H2O4S	InChI=1S/C36H47N5O4.H2O4S/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;1-5(2,3)4/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);(H2,1,2,3,4)/t28-,29+,31+,32-,33+;/m1./s1	NUBQKPWHXMGDLP-BDEHJDMKSA-N	OS(O)(=O)=O.CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12				cas	157810-81-6;	;kegg	C08089	D00897;	;formula	C36H47N5O4.H2O4S
chebi:96912				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C23H35N5O3/c1-18-12-28(19(2)16-29)23(30)10-7-11-27-14-21(24-25-27)17-31-22(18)15-26(3)13-20-8-5-4-6-9-20/h4-6,8-9,14,18-19,22,29H,7,10-13,15-17H2,1-3H3/t18-,19-,22-/m0/s1	C23H35N5O3	429.557	AIVZVDBTBOXKNA-IPJJNNNSSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8291;	;formula	C23H35N5O3
chebi:122325				2-[(2S,5S,6S)-5-[[(cyclopentylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N,N-dimethylacetamide		327.420	MHCXBMBZURQYRG-MELADBBJSA-N	CN(C)C(=O)C[C@@H]1CC[C@@H]([C@H](O1)CO)NC(=O)NC2CCCC2	InChI=1S/C16H29N3O4/c1-19(2)15(21)9-12-7-8-13(14(10-20)23-12)18-16(22)17-11-5-3-4-6-11/h11-14,20H,3-10H2,1-2H3,(H2,17,18,22)/t12-,13-,14+/m0/s1	C16H29N3O4				lincs	LSM-33768;	;formula	C16H29N3O4
chebi:508				1,2-epoxy-3-(4-nitrophenoxy)propane		InChI=1S/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2	195.17210	FPIGOBKNDYAZTP-UHFFFAOYSA-N	C9H9NO4	Glycidyl 4-nitrophenyl ether	1,2-Epoxy-3-(p-Nitrophenoxy)propane	[O-][N+](=O)c1ccc(OCC2CO2)cc1	EPNP	1,2-Epoxy-3-(4'-nitrophenoxy)propane	2-[(4-nitrophenoxy)methyl]oxirane	Nitrophenyl glycidyl ether	p-Nitrophenyl glycidyl ether		chebi:32955	chebi:35618		cas	5255-75-4;	;kegg	C04274;	;pmid	7679188	3218741;	;formula	C9H9NO4;	;reaxys	383926
chebi:66189				tanariflavanone B		C30H34O6	(2S)-5,7,8'-trihydroxy-2'-methyl-6-(3-methylbut-2-en-1-yl)-2'-(4-methylpent-3-en-1-yl)-2,3-dihydro-2'H,4H-2,5'-bichromen-4-one	URMUEILYNQBSDZ-SUHMBNCMSA-N	490.58740	InChI=1S/C30H34O6/c1-17(2)7-6-13-30(5)14-12-20-19(10-11-22(31)29(20)36-30)25-16-24(33)27-26(35-25)15-23(32)21(28(27)34)9-8-18(3)4/h7-8,10-12,14-15,25,31-32,34H,6,9,13,16H2,1-5H3/t25-,30?/m0/s1	CC(C)=CCCC1(C)Oc2c(O)ccc([C@@H]3CC(=O)c4c(O3)cc(O)c(CC=C(C)C)c4O)c2C=C1		chebi:38739		reaxys	8882587;	;formula	C30H34O6;	;pmid	11421757	18844422	12857035
chebi:47930				pyrimidine 3'-deoxyribonucleoside monophosphate		pyrimidine 3'-deoxyribonucleoside monophosphates		chebi:26438		
chebi:77976				versicolorin A(1-)		versicolorin A	Oc1cc([O-])cc2C(=O)c3cc4O[C@H]5OC=C[C@H]5c4c(O)c3C(=O)c12	InChI=1S/C18H10O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h1-5,7,18-20,23H/p-1/t7-,18+/m0/s1	337.26040	SJNDYXPJRUTLNW-ULCDLSAGSA-M	C18H9O7	(3aS,12aR)-4,6-dihydroxy-5,10-dioxo-3a,5,10,12a-tetrahydroanthra[2,3-b]furo[3,2-d]furan-8-olate				formula	C18H9O7
chebi:58622				5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate(3-)		9alpha-copalyl diphosphate	JCAIWDXKLCEQEO-HZEYQZKKSA-K	InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,20-/m1/s1	[H][C@@]12CCC(=C)[C@@H](CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C	C20H33O7P2	5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate	3-methyl-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-2-en-1-yl diphosphate	447.41930				formula	C20H33O7P2
chebi:16281		chebi:19920	chebi:11717	chebi:1421		3-(2-carboxyethenyl)-cis,cis-muconic acid		(2Z,5Z)-4-(carboxymethylidene)hepta-2,5-dienedioic acid	3-(2-carboxyethenyl)-cis,cis-muconic acid	3-(2-carboxyethenyl)-cis,cis-muconate	WKDXBDTUVVLFQV-CCAGOZQPSA-N	3-(2-Carboxyethenyl)-cis,cis-muconate	C9H8O6	InChI=1S/C9H8O6/c10-7(11)3-1-6(5-9(14)15)2-4-8(12)13/h1-5H,(H,10,11)(H,12,13)(H,14,15)/b3-1-,4-2-	OC(=O)\\C=C/C(=CC(O)=O)/C=C\\C(O)=O	3-(2-carboxyvinyl)-cis,cis-muconate	212.15622		chebi:27093		kegg	C04366;	;formula	C9H8O6
chebi:75729				1-stearoyl-2-arachidonoyl-3-oleoyl-sn-glycerol		1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-3-(9Z)-octadecenoyl-sn-glycerol	Triacylglycerol(56:5)	(2R)-3-(octadecanoyloxy)-1-[(9Z)-octadec-9-enoyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	TG(18:0/20:4(omega-6)/18:1(omega-9))	TG(18:0/20:4/18:1)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	TG(56:5)	909.45350	TAG(18:0/20:4/18:1)	C59H104O6	TAG(56:5)	TG(18:0/20:4(5Z,8Z,11Z,14Z)/18:1(9Z))	Triacylglycerol(18:0/20:4/18:1)	InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h16,19,25-26,28,30,32,35,41,44,56H,4-15,17-18,20-24,27,29,31,33-34,36-40,42-43,45-55H2,1-3H3/b19-16-,28-25-,30-26-,35-32-,44-41-/t56-/m0/s1	XUUHPWSOYFOVQP-HRUNZMBRSA-N	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-3-(9Z)-octadecenoyl-sn-glycerol	(2R)-1-[(9Z)-octadec-9-enoyloxy]-3-(stearoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate		chebi:64615		hmdb	HMDB45188;	;formula	C59H104O6
chebi:85800				(R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid		176.55500	C6H5ClO4	OC(=O)C[C@]1(Cl)OC(=O)C=C1	(+)-4-chloromuconolactone	WGZZDRVKIXVYEI-ZCFIWIBFSA-N	[(2R)-2-chloro-5-oxo-2,5-dihydrofuran-2-yl]acetic acid	InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/t6-/m1/s1		chebi:17337		pmid	12930985;	;formula	C6H5ClO4
chebi:99400				N-[(2R,4aR,12aR)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-fluorobenzamide		CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)F)CC(=O)N(C)C	C25H28FN3O5	VIDGDBZXEWMIQL-UZKOGDIHSA-N	469.506	InChI=1S/C25H28FN3O5/c1-28(2)23(30)13-18-9-10-20-22(34-18)14-33-21-11-8-17(12-19(21)25(32)29(20)3)27-24(31)15-4-6-16(26)7-5-15/h4-8,11-12,18,20,22H,9-10,13-14H2,1-3H3,(H,27,31)/t18-,20-,22+/m1/s1				lincs	LSM-10779;	;formula	C25H28FN3O5
chebi:107207				4-[2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]ethyl]benzenesulfonamide		InChI=1S/C18H15ClN2O3S3/c19-14-5-1-13(2-6-14)11-16-17(22)21(18(25)26-16)10-9-12-3-7-15(8-4-12)27(20,23)24/h1-8,11H,9-10H2,(H2,20,23,24)	438.975	HBKQIISXGIQMKD-UHFFFAOYSA-N	C1=CC(=CC=C1CCN2C(=O)C(=CC3=CC=C(C=C3)Cl)SC2=S)S(=O)(=O)N	C18H15ClN2O3S3		chebi:35358		lincs	LSM-18561;	;formula	C18H15ClN2O3S3
chebi:47015				aldehydo-L-ribose		L-ribose	InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m1/s1	aldehydo-L-ribose	[H]C(=O)[C@@H](O)[C@@H](O)[C@@H](O)CO	aldehydo-L-ribo-pentose	PYMYPHUHKUWMLA-MROZADKFSA-N	150.12990	C5H10O5	(2S,3S,4S)-2,3,4,5-tetrahydroxypentanal		chebi:46997	chebi:47024		beilstein	1723084;	;cas	24259-59-4;	;gmelin	1925938;	;formula	C5H10O5
chebi:21282				(3S,5S)-3,5-diaminohexanoate		L-erythro-3,5-diaminocaproate	145.17960	InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p-1/t4-,5-/m0/s1	L-erythro-3,5-diaminohexanoate	C[C@H](N)C[C@H](N)CC([O-])=O	C6H13N2O2	(3S,5S)-3,5-diaminocaproate	NGDLSXMSQYUVSJ-WHFBIAKZSA-M	(3S,5S)-3,5-diaminohexanoate		chebi:59561		formula	C6H13N2O2
chebi:110492				2-[(1S,3R,4aR,9aS)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C25H29N3O5	451.516	TUZKBHQBMODFEV-NROSNUSPSA-N	C1CC1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5	InChI=1S/C25H29N3O5/c29-14-22-24-20(11-18(32-22)12-23(30)26-13-15-6-7-15)19-10-17(8-9-21(19)33-24)28-25(31)27-16-4-2-1-3-5-16/h1-5,8-10,15,18,20,22,24,29H,6-7,11-14H2,(H,26,30)(H2,27,28,31)/t18-,20-,22+,24+/m1/s1				lincs	LSM-21939;	;formula	C25H29N3O5
chebi:90181				iodine green(2+)		(4-{[4-(dimethylamino)-3-methylphenyl][4-(trimethylazaniumyl)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)(dimethyl)ammonium	C(C=1C=CC([N+](C)(C)C)=CC1)(C2=CC(=C(N(C)C)C=C2)C)=C3C=CC(=[N+](C)C)C=C3	401.588	C27H35N3	InChI=1S/C27H35N3/c1-20-19-23(13-18-26(20)29(4)5)27(21-9-14-24(15-10-21)28(2)3)22-11-16-25(17-12-22)30(6,7)8/h9-19H,1-8H3/q+2	XPIWPALOXVBQHJ-UHFFFAOYSA-N	iodine green cation		chebi:35267		formula	C27H35N3
chebi:125155				N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2,6-dimethyl-4-morpholinyl)sulfonyl]benzamide		CC1CN(CC(O1)C)S(=O)(=O)C2=CC=C(C=C2)C(=O)N=C3N(C4=C(S3)C=CC=C4Cl)C	InChI=1S/C21H22ClN3O4S2/c1-13-11-25(12-14(2)29-13)31(27,28)16-9-7-15(8-10-16)20(26)23-21-24(3)19-17(22)5-4-6-18(19)30-21/h4-10,13-14H,11-12H2,1-3H3	C21H22ClN3O4S2	480.003	LRMNDYRYUUHVHN-UHFFFAOYSA-N		chebi:35358		lincs	LSM-36620;	;formula	C21H22ClN3O4S2
chebi:2879				Aspergillic acid		CCC(C)c1cnc(CC(C)C)c(=O)n1O	Aspergillic acid	IUZCDJYHMMWBBE-UHFFFAOYSA-N	C12H20N2O2	InChI=1S/C12H20N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9,16H,5-6H2,1-4H3	224.300				cas	490-02-8;	;kegg	C10571;	;knapsack	C00002316;	;formula	C12H20N2O2
chebi:70112				cornusalterin D		(13alpha,14beta,17alpha,20S,23E)-lanosta-7,23,25-trien-3-one	C30H46O	422.68560	SPMYJZJNYRWSFW-VSZZGVRKSA-N	InChI=1S/C30H46O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h9-10,12,21-23,25H,1,11,13-19H2,2-8H3/b10-9+/t21-,22-,23-,25-,28+,29-,30+/m0/s1	C[C@@H](C\\C=C\\C(C)=C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C		chebi:36130		pmid	21182258;	;formula	C30H46O;	;reaxys	21220901
chebi:18051		chebi:6194	chebi:21245	chebi:13087		L-aspartic 4-semialdehyde		[H]C(=O)C[C@H](N)C(O)=O	C4H7NO3	(2S)-2-amino-4-oxobutanoic acid	HOSWPDPVFBCLSY-VKHMYHEASA-N	L-Aspartic 4-semialdehyde	InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1	117.10332		chebi:26643		kegg	C00441;	;knapsack	C00007469;	;formula	C4H7NO3
chebi:77801				7-O-methylluteone(1-)		AZPLXDBZIQMMMT-UHFFFAOYSA-M	367.37250	3-(2,4-dihydroxyphenyl)-7-methoxy-6-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-5-olate	C21H19O6	InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3/p-1	COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c([O-])c1CC=C(C)C	7-O-methylluteone				formula	C21H19O6
chebi:17804		chebi:20757	chebi:2235	chebi:12234	chebi:12235	chebi:12236		dyspropterin		C9H11N5O3	6-Pyruvoyltetrahydropterin	6-(1,2-Dioxopropyl)-5,6,7,8-tetrahydropterin	6-pyruvoyl-5,6,7,8-tetrahydropterin	6-Pyruvoyl-5,6,7,8-tetrahydropterin	WBJZXBUVECZHCE-UHFFFAOYSA-N	InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,2H2,1H3,(H4,10,11,13,14,17)	6-(1,2-dioxopropyl)-5,6,7,8-tetrahydropterin	CC(=O)C(=O)C1CNc2nc(N)[nH]c(=O)c2N1	237.21554	1-(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)propane-1,2-dione				kegg	C03684;	;hmdb	HMDB01195;	;formula	C9H11N5O3;	;cas	89687-39-8;	;pmid	3888282;	;metacyc	6-PYRUVOYL-5678-TETRAHYDROPTERIN
chebi:16286		chebi:1718	chebi:11907		3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde		C29H48O2	3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde	InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1	HCOOTBJPHHNRCV-AQTSNUJDSA-N	3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde	[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@](C)(C=O)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	428.69022		chebi:131565	chebi:35348		kegg	C11509;	;hmdb	HMDB59643;	;formula	C29H48O2
chebi:22939				butanals				chebi:17478		
chebi:62982				ammonium dihydrogen phosphate		Monoammonium dihydrogen phosphate	H6NO4P	Phosphoric acid, monoammonium salt	Monoammonium phosphate	Monoammonium orthophosphate	115.02570	Monoammonium dihydrogen orthophosphate	Monoammonium acid phosphate	Monoammonium hydrogen phosphate	Ammonium orthophosphate dihydrogen	Dihydrogen ammonium phosphate	InChI=1S/H3N.H3O4P/c;1-5(2,3)4/h1H3;(H3,1,2,3,4)	Ammonium biphosphate	Monobasic ammonium phosphate	monoammonium phosphate	Ammonium diacid phosphate	Ammonium dihydrogen orthophosphate	Ammonium acid phosphate	ammonium dihydrogen phosphate	Ammonium monophosphate	LFVGISIMTYGQHF-UHFFFAOYSA-N	Ammonium monobasic phosphate	[H][N+]([H])([H])[H].OP(O)([O-])=O	Ammonium dihydrophosphate	Primary ammonium phosphate				cas	7722-76-1;	;reaxys	11461082;	;formula	H6NO4P;	;pmid	18585075	20338805
chebi:118990				2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-N-(2-pyridin-4-ylethyl)acetamide		C1C[C@@H]([C@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)CN3CCOCC3	C21H32N4O5	InChI=1S/C21H32N4O5/c26-15-19-18(24-21(28)14-25-9-11-29-12-10-25)2-1-17(30-19)13-20(27)23-8-5-16-3-6-22-7-4-16/h3-4,6-7,17-19,26H,1-2,5,8-15H2,(H,23,27)(H,24,28)/t17-,18-,19+/m0/s1	420.503	ZJAQJJRCHWWGEL-GBESFXJTSA-N		chebi:22475		lincs	LSM-30439;	;formula	C21H32N4O5
chebi:74764				Cys-tRNA(Sec) polyanion		cysteine-tRNA(Sec)	C13H21NO11PSR2(C5H7O6PR)n	cysteinyl-tRNA(Sec)				pmid	9688279;	;formula	C13H21NO11PSR2(C5H7O6PR)n
chebi:84903				22-methyltricosanoic acid		22-methyltricosanoic acid	KGHVQLDYCDULEN-UHFFFAOYSA-N	368.63670	C24H48O2	CC(C)CCCCCCCCCCCCCCCCCCCCC(O)=O	InChI=1S/C24H48O2/c1-23(2)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24(25)26/h23H,3-22H2,1-2H3,(H,25,26)		chebi:15904	chebi:39417	chebi:62499		pmid	9629662;	;reaxys	1796702;	;formula	C24H48O2;	;lipid_maps_instance	LMFA01020021
chebi:70539				6alpha,7alpha-Epoxy-4beta,5beta,9alpha,20-tetrahydroxy-13alpha-(2E,4E)-tetradeca-2,4-dienoyl-1-tiglien-3-one		586.75600	C34H50O8	BRIOQTDLFXBKFB-WETQLOSTSA-N	InChI=1S/C34H50O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(36)41-32-19-22(3)33(39)23-18-21(2)27(37)34(23,40)29(38)31(20-35)28(42-31)25(33)26(32)30(32,4)5/h14-18,22-23,25-26,28-29,35,38-40H,6-13,19-20H2,1-5H3/b15-14-,17-16+/t22-,23+,25-,26-,28+,29-,31+,32+,33+,34-/m1/s1	Pimelea simplex subtoxin B	[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@@]1(O)[C@H](C)C[C@]3(OC(=O)\\C=C\\C=C/CCCCCCCCC)[C@]([H])([C@]21[H])C3(C)C				pmid	21049973;	;formula	C34H50O8
chebi:117718				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		LFCBJIZGBQWHQM-HYHRRZRMSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	C35H46N4O5	602.765	InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27+,33-/m1/s1		chebi:24995		lincs	LSM-29167;	;formula	C35H46N4O5
chebi:76864				(2S,3S)-beta-methylphenylalanine zwitterion		C[C@H]([C@H]([NH3+])C([O-])=O)c1ccccc1	179.21570	(3S)-3-methyl-L-phenylalanine zwitterion	C10H13NO2	(betaS)-beta-methyl-L-phenylalanine zwitterion	(2S,3S)-2-azaniumyl-3-phenylbutanoate	(2S,3S)-3-methylphenylalanine	(2S,3S)-2-ammonio-3-phenylbutanoate	InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m0/s1	IRZQDMYEJPNDEN-CBAPKCEASA-N				metacyc	CPD-15345;	;formula	C10H13NO2;	;pmid	19731276
chebi:23665		chebi:4487		dialkylarylamine		Dialkylarylamine	dialkylarylamines	[*]N([*])c1ccccc1	C6H5NR2	91.111				kegg	C02401;	;formula	C6H5NR2
chebi:79127				4-O-[(E)-2-methyl-2-butenoyl]ascaroside		4-O-((E)-2-methyl-2-butenoyl)ascaroside	4-O-tigloylascaroside	4-O-((E)-2-methyl-2-butenoyl)ascarosides	4-O-[(E)-2-methyl-2-butenoyl]ascarosides	4-O-tigloylascarosides		chebi:33308		formula	
chebi:115535				2-[1-(4-bromophenoxy)butyl]-8,9-dimethoxy-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione		CCCC(C1=NC2=C3C=C(C(=CC3=NC(=S)N2N1)OC)OC)OC4=CC=C(C=C4)Br	489.387	InChI=1S/C21H21BrN4O3S/c1-4-5-16(29-13-8-6-12(22)7-9-13)19-24-20-14-10-17(27-2)18(28-3)11-15(14)23-21(30)26(20)25-19/h6-11,16H,4-5H2,1-3H3,(H,24,25)	C21H21BrN4O3S	QSYPTXDSKPOMTE-UHFFFAOYSA-N				lincs	LSM-26992;	;formula	C21H21BrN4O3S
chebi:105523				octyl 5-methyl-7-thiophen-2-yl-6,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate		C18H25N5O2S	InChI=1S/C18H25N5O2S/c1-3-4-5-6-7-8-11-25-17(24)15-13(2)19-18-20-21-22-23(18)16(15)14-10-9-12-26-14/h9-10,12,15-16H,3-8,11H2,1-2H3	VPEVJHHTYYGIGN-UHFFFAOYSA-N	CCCCCCCCOC(=O)C1C(N2C(=NN=N2)N=C1C)C3=CC=CS3	375.490				lincs	LSM-16886;	;formula	C18H25N5O2S
chebi:29986		chebi:12979	chebi:21022		D-glutamate(1-)		WHUUTDBJXJRKMK-GSVOUGTGSA-M	D-glutamic acid monoanion	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m1/s1	D-glutamate	(2R)-2-ammoniopentanedioate	C5H8NO4	146.12136	[NH3+][C@H](CCC([O-])=O)C([O-])=O	hydrogen D-glutamate	D-glutamate(1-)		chebi:14321		beilstein	8319427;	;metacyc	D-GLT;	;formula	C5H8NO4
chebi:124201				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		C17H27N3O5S	385.480	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CNC)[C@H](C)CO	InChI=1S/C17H27N3O5S/c1-11-9-20(12(2)10-21)17(22)14-7-13(19-26(4,23)24)5-6-15(14)25-16(11)8-18-3/h5-7,11-12,16,18-19,21H,8-10H2,1-4H3/t11-,12+,16-/m0/s1	HMGKWXPABBQPJW-OZVIIMIRSA-N		chebi:35358		lincs	LSM-35643;	;formula	C17H27N3O5S
chebi:93893				2-[[3-(2,6-dimethyl-4-morpholinyl)-2-quinoxalinyl]thio]-N-(2-phenylethyl)acetamide		InChI=1S/C24H28N4O2S/c1-17-14-28(15-18(2)30-17)23-24(27-21-11-7-6-10-20(21)26-23)31-16-22(29)25-13-12-19-8-4-3-5-9-19/h3-11,17-18H,12-16H2,1-2H3,(H,25,29)	C24H28N4O2S	LFLQULBWNBFXMO-UHFFFAOYSA-N	436.572	CC1CN(CC(O1)C)C2=NC3=CC=CC=C3N=C2SCC(=O)NCCC4=CC=CC=C4				lincs	LSM-4469;	;formula	C24H28N4O2S
chebi:132357				2,3,4,5-tetrachlorophenol		C6H2Cl4O	InChI=1S/C6H2Cl4O/c7-2-1-3(11)5(9)6(10)4(2)8/h1,11H	2,3,4,5-TeCP	C1(O)=C(C(=C(C(=C1)Cl)Cl)Cl)Cl	RULKYXXCCZZKDZ-UHFFFAOYSA-N	231.891	2,3,4,5-tetrachlorophenol	1-hydroxy-2,3,4,5-tetrachlorobenzene		chebi:52049		cas	4901-51-3;	;reaxys	2049590;	;formula	C6H2Cl4O;	;pmid	6991923	7445521	18970864	23123243	580377	50558	4046067	2219952	1260504
chebi:52894				rhodamine 123(1+)		6-amino-9-[2-(methoxycarbonyl)phenyl]-3H-xanthen-3-iminium	345.37130	C21H17N2O3	COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=[NH2+])ccc12	rhodamine 123 cation	InChI=1S/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3/p+1	FCGVBHISQBBIQF-UHFFFAOYSA-O				formula	C21H17N2O3
chebi:132261				(1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylic acid		MUDZFKKAMBPIJZ-XLDPMVHQSA-N	InChI=1S/C14H14N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-4,7-8,11,16H,5-6H2,(H,17,18)(H,19,20)/t7-,8-,11+/m1/s1	(1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylic acid	C1C=C[C@H]([C@]2(C1=NC=3[C@@H](C=CCC3N2)C(=O)O)[H])C(=O)O	274.272	C14H14N2O4		chebi:36164		metacyc	CPD-12990;	;formula	C14H14N2O4;	;pmid	23897464
chebi:129009				(4-fluorophenyl)-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		474.568	CREOWEDUZDMJSE-JCYYIGJDSA-N	C29H31FN2O3	InChI=1S/C29H31FN2O3/c1-35-25-6-4-5-23(17-25)20-7-9-21(10-8-20)28-26-18-31(15-2-3-16-32(26)27(28)19-33)29(34)22-11-13-24(30)14-12-22/h4-14,17,26-28,33H,2-3,15-16,18-19H2,1H3/t26-,27-,28-/m1/s1	COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F				lincs	LSM-40561;	;formula	C29H31FN2O3
chebi:86632		chebi:91196		buddlenol B		InChI=1S/C31H36O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-8,10-14,21,27-29,32-36H,9,15-16H2,1-4H3/b6-5+	G(8-O-4)S(8-5)G	584.612	C31H36O11	C1(=CC(=C(C(=C1)OC)OC(C(C=2C=CC(=C(C2)OC)O)O)CO)OC)C3C(C4=C(O3)C(=CC(=C4)/C=C/CO)OC)CO	LCXGTSCVCJANHX-AATRIKPKSA-N	1-(4-hydroxy-3-methoxyphenyl)-2-(4-{3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl}-2,6-dimethoxyphenoxy)propane-1,3-diol		chebi:15734	chebi:35681	chebi:51681		pmid	25457500;	;formula	C31H36O11	584.612;	;reaxys	6554135
chebi:28861		chebi:19479	chebi:11666	chebi:1315		gibberellin A8		gibberellin 8	C19H24O7	2beta,3beta,7alpha-trihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid	3beta-hydroxygibberellin A1	InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1	(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid	Gibberellin A8	GA8	364.38970	2beta-Hydroxygibberellin 1	WZRRJZYYGOOHRC-UQJCXHNCSA-N	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)[C@@H](O)C[C@@]21OC3=O		chebi:20858	chebi:25000	chebi:38305		kegg	C03579;	;formula	C19H24O7;	;lipid_maps_instance	LMPR0104170005;	;cas	7044-72-6;	;reaxys	8809026;	;knapsack	C00000008;	;pmid	24442496	22235902	24100624
chebi:107404				2-cyano-2-[3-(4-morpholinyl)-2-quinoxalinyl]acetic acid cyclohexyl ester		C1CCC(CC1)OC(=O)C(C#N)C2=NC3=CC=CC=C3N=C2N4CCOCC4	C21H24N4O3	LSTQBCLFJHIIGJ-UHFFFAOYSA-N	InChI=1S/C21H24N4O3/c22-14-16(21(26)28-15-6-2-1-3-7-15)19-20(25-10-12-27-13-11-25)24-18-9-5-4-8-17(18)23-19/h4-5,8-9,15-16H,1-3,6-7,10-13H2	380.441				lincs	LSM-18758;	;formula	C21H24N4O3
chebi:74670				1-oleoyl-2-linoleoyl-sn-glycero-3-phosphocholine		(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(18:1(9Z)/18:2(9Z,12Z))	phosphatidylcholine(18:1/18:2)	InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,42H,6-14,16,18-19,24-41H2,1-5H3/b17-15-,22-20-,23-21-/t42-/m1/s1	GDWULUGDXGHJIJ-VJHNMZKJSA-N	PC(18:1omega9/18:2omega6)	phosphatidylcholine(18:1omega9/18:2omega6)	1-(9Z)-octadecaenoyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphocholine	C44H82NO8P	GPC(18:1/18:2)	1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine	784.09750	1-oleoyl-2-linoleoyl-GPC	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	PC(36:3)	PC(18:1/18:2)	1-oleoyl-2-linoleoyl-GPC (18:1/18:2)	phosphatidylcholine(36:3)	1-C18:1(omega-9)-2-C18:2(omega-6)-phosphatidylcholine		chebi:64523		hmdb	HMDB08105;	;reaxys	6129774;	;formula	C44H82NO8P;	;lipid_maps_instance	LMGP01010895
chebi:123609				N-[(2R,3R,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-pyridinecarboxamide		389.489	C1CCC(CC1)CNC(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CC=NC=C3	BHIMCRWNSGTPOE-OTWHNJEPSA-N	InChI=1S/C21H31N3O4/c25-14-19-18(24-21(27)16-8-10-22-11-9-16)7-6-17(28-19)12-20(26)23-13-15-4-2-1-3-5-15/h8-11,15,17-19,25H,1-7,12-14H2,(H,23,26)(H,24,27)/t17-,18+,19-/m0/s1	C21H31N3O4				lincs	LSM-35051;	;formula	C21H31N3O4
chebi:132367				beta-D-glucuronoside(1-)		[C@@H]1(*)O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]1O)O)O	C6H8O6R	acceptor beta-D-glucuronoside	176.124		chebi:63551		formula	C6H8O6R
chebi:38353				2-oxohex-4-enoic acid		2-oxohex-4-enoic acid	128.12592	2-oxo-4-hexenoic acid	C6H8O3	[H]C(C)=CCC(=O)C(O)=O	InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)	XGNKMQBCAVIQOR-UHFFFAOYSA-N		chebi:35910		formula	C6H8O3
chebi:100128				N-[(2R,3R,6R)-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(3-pyridinyl)acetamide		CN(C)CC1=CN(N=N1)CC[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)CC3=CN=CC=C3	402.491	C20H30N6O3	InChI=1S/C20H30N6O3/c1-25(2)12-16-13-26(24-23-16)9-7-17-5-6-18(19(14-27)29-17)22-20(28)10-15-4-3-8-21-11-15/h3-4,8,11,13,17-19,27H,5-7,9-10,12,14H2,1-2H3,(H,22,28)/t17-,18-,19+/m1/s1	NKPFHNDONDWVBL-QRVBRYPASA-N				lincs	LSM-11507;	;formula	C20H30N6O3
chebi:96011				LSM-7390		487.614	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)CC3=CN=CC=C3)C)[C@@H](C)CO	InChI=1S/C25H33N3O5S/c1-5-7-20-9-10-24-22(12-20)33-23(18(2)15-28(19(3)17-29)34(24,31)32)16-27(4)25(30)13-21-8-6-11-26-14-21/h5-12,14,18-19,23,29H,13,15-17H2,1-4H3/t18-,19+,23-/m1/s1	C25H33N3O5S	JSQMQZOUAVKGAV-SELNLUPBSA-N				lincs	LSM-7390;	;formula	C25H33N3O5S
chebi:68263				platensimycin A4 methyl ester		471.49970	InChI=1S/C25H29NO8/c1-23(7-6-18(30)26-19-15(28)4-3-14(20(19)31)22(32)33-2)17(29)5-8-24-10-13-9-16(21(23)24)34-25(13,11-24)12-27/h3-5,8,13,16,21,27-28,31H,6-7,9-12H2,1-2H3,(H,26,30)/t13-,16+,21+,23-,24+,25-/m1/s1	[H][C@]12C[C@]3([H])O[C@@]1(CO)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(=O)OC)c2O)[C@]31[H]	C25H29NO8	QDHJODLKDXVQTN-MCCMHAQWSA-N	methyl 2,4-dihydroxy-3-({3-[(1S,4aS,6S,7S,9S,9aR)-6-(hydroxymethyl)-1-methyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)benzoate		chebi:15734	chebi:36054	chebi:29347	chebi:3992	chebi:37407		pmid	21214253;	;formula	C25H29NO8
chebi:58592				5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium		C8H13N3O7P	Nc1c[nH+]cn1C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O	294.17850	PDACUKOKVHBVHJ-ZRTZXPPTSA-M	InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/p-1/t4-,6-,7-,8?/m1/s1	5-amino-1-(5-phospho-D-ribosyl)imidazole	5-amino-1-(5-O-phosphonato-D-ribofuranosyl)-1H-imidazol-3-ium				formula	C8H13N3O7P
chebi:122521				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenoxybenzamide		C30H35N3O5	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C30H35N3O5/c1-20-17-31-21(2)19-37-27-15-12-23(16-26(27)30(35)33(3)18-28(20)36-4)32-29(34)22-10-13-25(14-11-22)38-24-8-6-5-7-9-24/h5-16,20-21,28,31H,17-19H2,1-4H3,(H,32,34)/t20-,21-,28+/m1/s1	HUDWACAATGSXNV-CJYOKPGZSA-N	517.617		chebi:35618		lincs	LSM-33964;	;formula	C30H35N3O5
chebi:68184				Salicinolide		[H][C@]12O[C@]1([H])C(C)(C)[C@]1([H])OC(=O)CC[C@](O)([C@H](OC(=O)C(C)C)[C@H]1OC(C)=O)[C@H](OC(C)=O)[C@@]1([H])[C@@H](OC(C)=O)[C@@](C)(C[C@]1(OC(C)=O)C(=O)[C@@H]2C)OC(C)=O	754.77200	C36H50O17	AQXXXWQVIBWEMN-LSRVTXRBSA-N	InChI=1S/C36H50O17/c1-15(2)32(44)51-31-25(46-17(4)37)30-33(9,10)29-24(50-29)16(3)26(43)36(53-21(8)41)14-34(11,52-20(7)40)27(47-18(5)38)23(36)28(48-19(6)39)35(31,45)13-12-22(42)49-30/h15-16,23-25,27-31,45H,12-14H2,1-11H3/t16-,23-,24-,25+,27-,28-,29+,30-,31-,34-,35-,36-/m1/s1		chebi:25106		pmid	21612217;	;formula	C36H50O17
chebi:3438				carteolol hydrochloride		5-(3-(tert-Butylamino)-2-hydroxypropoxy)-3,4-dihydrocarbostyril monohydrochloride	C16H25ClN2O3	5-(2-Hydroxy-3-tert-butylamino)propoxy-3,4-dihydrocarbostyril hydrochloride	[Cl-].CC(C)(C)[NH2+]CC(O)COc1cccc2NC(=O)CCc12	Carteolol HCl	328.83400	C16H24N2O3.HCl	5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinolin-2(1H)-one hydrochloride	FYBXRCFPOTXTJF-UHFFFAOYSA-N	N-tert-butyl-2-hydroxy-3-[(2-oxo-1,2,3,4-tetrahydroquinolin-5-yl)oxy]propan-1-aminium chloride	5-(3-tert-Butylamino-2-hydroxy-propoxy)-3,4-dihydro-2(1H)-chinolinon-hydrochlorid	InChI=1S/C16H24N2O3.ClH/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13;/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20);1H	5-(3-((1,1-Dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-2(1H)-quinolinone hydrochloride				cas	51781-21-6;	;beilstein	5784965;	;kegg	D00599;	;formula	C16H24N2O3.HCl	C16H25ClN2O3;	;drugbank	DB00521
chebi:65839				emarginatine B		InChI=1S/C48H52N2O19/c1-23-24(2)41(56)67-38-36(66-43(58)30-17-18-32(55)50(9)20-30)40(65-28(6)54)47(22-61-25(3)51)39(68-42(57)29-14-11-10-12-15-29)35(63-26(4)52)33-37(64-27(5)53)48(47,46(38,8)60)69-45(33,7)21-62-44(59)31-16-13-19-49-34(23)31/h10-20,23-24,33,35-40,60H,21-22H2,1-9H3/t23-,24+,33-,35+,36+,37-,38+,39-,40+,45+,46+,47+,48+/m1/s1	960.92850	[H]C1OC(=O)c2cccnc2[C@H](C)[C@]([H])(C)C(=O)O[C@@]2([H])[C@H](OC(=O)c3ccc(=O)n(C)c3)[C@H](OC(C)=O)[C@]3(COC(C)=O)[C@H](OC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@]4([H])[C@@H](OC(C)=O)[C@]3(O[C@@]14C)[C@@]2(C)O	(8beta)-8-(acetyloxy)-9-O-benzoyl-2-O-9-O-dideacetyl-8-deoxo-2-O-[(1,6-dihydro-1-methyl-6-oxo-3-pyridinyl)carbony]levonine	C48H52N2O19	OIYGAGDGUHYHMX-WFSDONNESA-N		chebi:36054	chebi:25106	chebi:47622		cas	128718-53-6;	;reaxys	6681172;	;formula	C48H52N2O19;	;pmid	2380715
chebi:58899				alpha-D-glucosiduronate		C6H8O7R	192.12350	an alpha-D-glucuronoside	O[C@@H]1[C@@H](O)[C@@H](O[*])O[C@@H]([C@H]1O)C([O-])=O		chebi:63551		formula	C6H8O7R
chebi:112840				2-fluoro-N-[2-(3-pyridinyl)-3H-benzimidazol-5-yl]benzamide		332.332	C19H13FN4O	InChI=1S/C19H13FN4O/c20-15-6-2-1-5-14(15)19(25)22-13-7-8-16-17(10-13)24-18(23-16)12-4-3-9-21-11-12/h1-11H,(H,22,25)(H,23,24)	RCXGQDPHZKTBKW-UHFFFAOYSA-N	C1=CC=C(C(=C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CN=CC=C4)F				lincs	LSM-24250;	;formula	C19H13FN4O
chebi:14314				D-glucose 6-phosphate		D-glucose 6-(dihydrogen phosphate)	260.13578	C6H13O9P	6-O-phosphono-D-glucose		chebi:21006	chebi:17348		formula	C6H13O9P
chebi:78137				fatty alcohol 17:0		C17H36O	fatty alcohol 17:0	O[*]	256.46710		chebi:24026		formula	C17H36O
chebi:35870				diarsenide		150.85114	InChI=1S/As2H/c1-2/h1H/q-1	DKLYOGOQRCNZSV-UHFFFAOYSA-N	As2H	diarsenide	[H][As]=[As-]	As2H(-)	HAs=As(-)				formula	As2H
chebi:81605				Pyrene-4,5-oxide		Pyrene-4,5-epoxide	218.25000	RJCXKHSGIOKCID-UHFFFAOYSA-N	C16H10O	O1C2C1c1cccc3ccc4cccc2c4c13	InChI=1S/C16H10O/c1-3-9-7-8-10-4-2-6-12-14(10)13(9)11(5-1)15-16(12)17-15/h1-8,15-16H				cas	37496-00-7;	;kegg	C18254;	;formula	C16H10O
chebi:129631				1-[(3aR,4R,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(2-pyridinyl)ethanone		KVGREMBJHWKQAV-RJWMVNQGSA-N	CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC=CC=C4F)C(=O)CC5=CC=CC=N5)CO	431.503	C26H26FN3O2	InChI=1S/C26H26FN3O2/c1-29-23-10-9-17(19-7-2-3-8-22(19)27)14-21(23)26-20(24(29)16-31)11-13-30(26)25(32)15-18-6-4-5-12-28-18/h2-10,12,14,20,24,26,31H,11,13,15-16H2,1H3/t20-,24-,26-/m0/s1				lincs	LSM-41182;	;formula	C26H26FN3O2
chebi:34768		chebi:42593		furfural		2-Furylcarboxaldehyde	2-Furaldehyde	furan-2-carbaldehyde	2-Furyl-methanal	C5H4O2	2-Furancarboxaldehyde	O=Cc1ccco1	InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H	2-Furanaldehyde	HYBBIBNJHNGZAN-UHFFFAOYSA-N	2-Furancarbonal	96.08410	2-Formylfuran	Furaldehyde		chebi:17478		pmid	22133603	21925629	22213717	22703600	22592554	22512171	22081946	22315196	22639140	17439666	22504824	22648683	22277539;	;wikipedia	Furfural;	;pdbechem	FU2;	;kegg	C14279;	;ymdb	YMDB01459;	;formula	96.08410	C5H4O2;	;cas	98-01-1;	;reaxys	105755;	;knapsack	C00030331;	;metacyc	CPD0-2357
chebi:8460				promazine hydrochloride		C17H21ClN2S	320.88082	N,N-dimethyl-3-(10H-phenothiazin-10-yl)propan-1-amine hydrochloride	InChI=1S/C17H20N2S.ClH/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19;/h3-6,8-11H,7,12-13H2,1-2H3;1H	JIVSXRLRGOICGA-UHFFFAOYSA-N	C17H20N2S.HCl	10-(gamma-Dimethylamino-n-propyl)phenothiazine hydrochloride	10-(3-(Dimethylamino)propyl)phenothiazine monohydrochloride	[H+].[Cl-].CN(C)CCCN1c2ccccc2Sc2ccccc12	10H-Phenothiazine-10-propanamine, N,N-dimethyl-,monohydrochloride	Protactyl				beilstein	3753230;	;cas	53-60-1;	;kegg	D00797;	;formula	C17H20N2S.HCl	C17H21ClN2S;	;drugbank	DB00420
chebi:113291				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		YDFSFENEUSKTIZ-WAOWUJCRSA-N	InChI=1S/C22H33N5O5S/c1-17-13-26(18(2)15-28)22(29)10-7-11-27-19(12-23-24-27)16-32-21(17)14-25(3)33(30,31)20-8-5-4-6-9-20/h4-6,8-9,12,17-18,21,28H,7,10-11,13-16H2,1-3H3/t17-,18+,21+/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO	C22H33N5O5S	479.595		chebi:24995		lincs	LSM-24702;	;formula	C22H33N5O5S
chebi:89958				TG(16:1(9Z)/18:0/18:0)[iso3]		TG(16:1w7/18:0/18:0)	TG(52:1)	InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h21,24,52H,4-20,22-23,25-51H2,1-3H3/b24-21-/t52-/m1/s1	Triacylglycerol	861.413	Tracylglycerol(16:1w7/18:0/18:0)	C55H104O6	CDKITPQUODTFLF-FQFQCYJKSA-N	TG(16:1n7/18:0/18:0)	TAG(16:1n7/18:0/18:0)	TAG(52:1)	Tracylglycerol(16:1/18:0/18:0)	Tracylglycerol(52:1)	TG(16:1/18:0/18:0)	TAG(16:1/18:0/18:0)	1-Palmitoleoyl-2-stearoyl-3-stearoyl-glycerol	Tracylglycerol(16:1n7/18:0/18:0)	O(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCC	(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-(octadecanoyloxy)propan-2-yl octadecanoate	Triglyceride	TAG(16:1w7/18:0/18:0)		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05421;	;metacyc	Triacylglycerols;	;formula	C55H104O6;	;pmid	20671299
chebi:118049				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]acetamide		441.478	C23H27N3O6	SPUVHZZOUOXYGN-OPYAIIAOSA-N	C1C[C@H]([C@@H](O[C@H]1CC(=O)NCC2=CC3=C(C=C2)OCO3)CO)NC(=O)CC4=CN=CC=C4	InChI=1S/C23H27N3O6/c27-13-21-18(26-23(29)9-15-2-1-7-24-11-15)5-4-17(32-21)10-22(28)25-12-16-3-6-19-20(8-16)31-14-30-19/h1-3,6-8,11,17-18,21,27H,4-5,9-10,12-14H2,(H,25,28)(H,26,29)/t17-,18-,21+/m1/s1				lincs	LSM-29498;	;formula	C23H27N3O6
chebi:120034				2-chloro-N-ethyl-N-phenylpropanamide		InChI=1S/C11H14ClNO/c1-3-13(11(14)9(2)12)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3	211.688	GGSOFYRMISJWQI-UHFFFAOYSA-N	CCN(C1=CC=CC=C1)C(=O)C(C)Cl	C11H14ClNO		chebi:13248		lincs	LSM-31477;	;formula	C11H14ClNO
chebi:68968				Annosquacin-I, (rel)-		C37H66O7	GHKXYVAVEAMUNF-SWWNTVRDSA-N	622.91570	[H][C@@]1(CC[C@@]([H])(O1)[C@@]1([H])CC[C@@]([H])(O1)[C@@H](O)CCCC(O)CCCCCCCCCCC)[C@H](O)CCCCCCCC1=C[C@H](C)OC1=O	InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-12-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-10-11-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30?,31+,32-,33+,34+,35+,36+/m0/s1				pmid	22011319;	;formula	C37H66O7
chebi:69535				2-carbomethoxy-9,10-anthraquinone		9,10-dioxo-9,10-dihydro-anthracene-2-carboxylic acid methyl ester	methyl 9,10-dioxo-9,10-dihydroanthracene-2-carboxylate	C16H10O4	methyl 9,10-dihydro-9,10-dioxoanthracene-2-carboxylate	2-(methoxycarbonyl)-9,10-anthraquinone	JJFLSBOGTGPZMM-UHFFFAOYSA-N	InChI=1S/C16H10O4/c1-20-16(19)9-6-7-12-13(8-9)15(18)11-5-3-2-4-10(11)14(12)17/h2-8H,1H3	COC(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1	266.24820		chebi:22580	chebi:25248		reaxys	2698561;	;formula	C16H10O4;	;pmid	21973054
chebi:70041				Pestaloquinol B		QOGRHXMXZZVQKH-BOABAKHZSA-N	C38H52O10	InChI=1S/C38H52O10/c1-7-9-11-13-19-23-24-25(30-37(32(47-37)27(24)41)16-22(40)35(5,6)46-30)31(44-19)38-18(17-43-20(26(23)38)14-12-10-8-2)29-36(33(48-36)28(38)42)15-21(39)34(3,4)45-29/h17,19-23,26,29-33,39-40H,7-16H2,1-6H3/t19-,20-,21-,22-,23-,26+,29-,30-,31+,32-,33-,36+,37+,38+/m0/s1	[H][C@@]12O[C@@]11C[C@H](O)C(C)(C)O[C@@]1([H])C1=C(C2=O)[C@]2([H])[C@H](CCCCC)O[C@H]1[C@]13C(=O)[C@]4([H])O[C@@]44C[C@H](O)C(C)(C)O[C@@]4([H])C1=CO[C@@H](CCCCC)[C@]23[H]	668.81350				pmid	21302965;	;formula	C38H52O10
chebi:52824				DY-651(1-)		2-[3-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	765.95500	[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O	C40H49N2O9S2	InChI=1S/C40H50N2O9S2/c1-9-42-33-24-34-30(23-29(33)26(2)25-39(42,6)7)27(21-36(51-34)38(3,4)5)13-10-14-35-40(8,18-11-15-37(43)44)31-22-28(53(48,49)50)16-17-32(31)41(35)19-12-20-52(45,46)47/h10,13-14,16-17,21-25H,9,11-12,15,18-20H2,1-8H3,(H2-,43,44,45,46,47,48,49,50)/p-1	YIJLEYBNUJYTPK-UHFFFAOYSA-M		chebi:33554		formula	C40H49N2O9S2
chebi:61634				cholesteryl 6-O-oleoyl-beta-D-galactoside		cholest-5-en-3beta-yl 6-O-[(9Z)-octadec-9-enoyl]-beta-D-galactopyranoside	cholest-5-en-3beta-yl 6-O-oleoyl-beta-D-galactoside	ACGal	C18:1-ACGal	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C	cholesteryl 6-O-oleoyl-beta-D-galactopyranoside	cholest-5-en-3beta-yl 6-O-[(9Z)-octadec-9-enoyl]-beta-D-galactoside	cholest-5-en-3beta-yl 6-O-oleoyl-beta-D-galactopyranoside	813.24020	DDMRUBMQFNAWDK-XOOGFWQYSA-N	ACGal C18:1	C51H88O7	InChI=1S/C51H88O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-45(52)56-35-44-46(53)47(54)48(55)49(58-44)57-39-30-32-50(5)38(34-39)26-27-40-42-29-28-41(37(4)24-22-23-36(2)3)51(42,6)33-31-43(40)50/h14-15,26,36-37,39-44,46-49,53-55H,7-13,16-25,27-35H2,1-6H3/b15-14-/t37-,39+,40+,41-,42+,43+,44-,46+,47+,48-,49-,50+,51-/m1/s1		chebi:61629		pmid	26884207	21601180	19307181	20143357;	;formula	C51H88O7;	;reaxys	10144109
chebi:106825				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27+,33+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	FHYFYPZRCDKSKV-ZLFFOLKFSA-N	608.813	C35H52N4O5		chebi:24995		lincs	LSM-18180;	;formula	C35H52N4O5
chebi:98088				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-2-(morpholine-4-carbonyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizin-6-one		C23H27N3O5	425.478	RQVCODLPKQRLQQ-RMVXJAJNSA-N	COC1=CC=C(C=C1)C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4)C(=O)N5CCOCC5)CO	InChI=1S/C23H27N3O5/c1-30-15-4-2-14(3-5-15)16-6-7-19-20-17(12-26(19)22(16)28)18(13-27)21(24-20)23(29)25-8-10-31-11-9-25/h2-7,17-18,20-21,24,27H,8-13H2,1H3/t17-,18-,20+,21-/m1/s1				lincs	LSM-9467;	;formula	C23H27N3O5
chebi:17901		chebi:2166	chebi:20693	chebi:12204		6-O-acetyl-D-glucose		C8H14O7	6-Acetyl-D-glucose	CC(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/t4-,5-,6+,7-,8?/m1/s1	6-acetyl-D-glucose	ILLOJQCWUBEHBA-KEWYIRBNSA-N	6-O-acetyl-D-glucopyranose	222.19256				kegg	C02655;	;formula	C8H14O7
chebi:123020				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCCC5=CC=CC=C5	YWCZLJIWAJYPHK-BBVHREJBSA-N	InChI=1S/C27H32N2O5/c30-16-24-27-22(14-20(33-24)15-25(31)28-11-10-17-4-2-1-3-5-17)21-13-19(8-9-23(21)34-27)29-26(32)12-18-6-7-18/h1-5,8-9,13,18,20,22,24,27,30H,6-7,10-12,14-16H2,(H,28,31)(H,29,32)/t20-,22-,24-,27+/m1/s1	464.554	C27H32N2O5				lincs	LSM-34463;	;formula	C27H32N2O5
chebi:71482				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc		InChI=1S/C64H108N2O51/c1-13(75)65-25-35(85)48(21(9-73)101-55(25)98)111-56-26(66-14(2)76)36(86)49(22(10-74)108-56)112-61-47(97)51(114-63-54(42(92)32(82)19(7-71)106-63)117-64-53(41(91)31(81)20(8-72)107-64)116-60-45(95)39(89)29(79)17(5-69)104-60)34(84)24(110-61)11-99-57-46(96)50(113-58-43(93)37(87)27(77)15(3-67)102-58)33(83)23(109-57)12-100-62-52(40(90)30(80)18(6-70)105-62)115-59-44(94)38(88)28(78)16(4-68)103-59/h15-64,67-74,77-98H,3-12H2,1-2H3,(H,65,75)(H,66,76)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50+,51+,52+,53+,54+,55-,56+,57+,58-,59-,60-,61+,62+,63-,64-/m1/s1	C64H108N2O51	alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	OSKIPPQETUTOMW-WJJICGPHSA-N	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	Mana1-2Mana1-6(Mana1-3)Mana1-6(Mana1-2Mana1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	Manalpha1-2Manalpha1-2Manalpha1-3(Manalpha1-3(Manalpha1-2Manalpha1-6)Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	1721.52510	Manalpha1-2Manalpha1-6(Manalpha1-3)Manalpha1-6(Manalpha1-2Manalpha1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	Manalpha1-2Manalpha1-6(Manalpha1-3)Manalpha1-6(Manalpha2Manalpha2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		chebi:64048		pmid	19443021	25568069;	;formula	C64H108N2O51
chebi:77734				dexverapamil		C27H38N2O4	(+)-(R)-5-((3,4-dimethoxyphenethyl)methylamino)-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile	(R)-(+)-verapamil	(+)-(R)-verapamil	COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC	SGTNSNPWRIOYBX-HHHXNRCGSA-N	454.60160	(2R)-(+)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile	(2R)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile	dexverapamil	(R)-verapamil	(+)-3-(3,4-dimethoxyphenyl)-6-((5,6-dimethoxyphenethyl)methylamino)hexane-3-carbonitrile	dexverapamilo	(+)-verapamil	(+)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile	InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1	(+)-(2R)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile	dexverapamilum		chebi:77733		cas	38321-02-7;	;pmid	8698738	7636539	8698736	8698739	8698740	8712693;	;formula	C27H38N2O4;	;reaxys	3657914
chebi:51751				enamide		[*]\\C([*])=C(\\[*])C(=O)N([*])[*]	66.03820	C3NOR5	enamides		chebi:51750		formula	C3NOR5
chebi:105259				2-(2-methylphenoxy)-N-[2-(4-methyl-1-piperidinyl)phenyl]acetamide		338.444	CC1CCN(CC1)C2=CC=CC=C2NC(=O)COC3=CC=CC=C3C	InChI=1S/C21H26N2O2/c1-16-11-13-23(14-12-16)19-9-5-4-8-18(19)22-21(24)15-25-20-10-6-3-7-17(20)2/h3-10,16H,11-15H2,1-2H3,(H,22,24)	DXEUTISKCHHBOU-UHFFFAOYSA-N	C21H26N2O2				lincs	LSM-16622;	;formula	C21H26N2O2
chebi:97418				(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(2-pyridin-4-ylethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		UNXBJJPJSXSVQI-VELXTTODSA-N	InChI=1S/C32H35N5O3S/c1-32(2,3)41(40)37-21-26-20-27(31(39)35-17-9-22-7-13-33-14-8-22)36-30(29(26)28(37)12-18-38)25-6-4-5-24(19-25)23-10-15-34-16-11-23/h4-8,10-11,13-16,19-20,28,38H,9,12,17-18,21H2,1-3H3,(H,35,39)/t28-,41-/m0/s1	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=NC=C4)C(=O)NCCC5=CC=NC=C5	569.719	C32H35N5O3S				lincs	LSM-8797;	;formula	C32H35N5O3S
chebi:127227				(6S,7R,8S)-N-(2-fluorophenyl)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		JQIVWCFXIXDPKG-MQSCRBSSSA-N	437.464	InChI=1S/C24H24FN3O4/c1-32-12-4-5-16-8-10-17(11-9-16)23-20-13-27(14-22(30)28(20)21(23)15-29)24(31)26-19-7-3-2-6-18(19)25/h2-3,6-11,20-21,23,29H,12-15H2,1H3,(H,26,31)/t20-,21-,23-/m1/s1	C24H24FN3O4	COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4F				lincs	LSM-38787;	;formula	C24H24FN3O4
chebi:8056				phenazocine		ZQHYKVKNPWDQSL-KNXBSLHKSA-N	C22H27NO	Phenazocine	InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22+/m0/s1	C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1	321.457				cas	127-35-5;	;kegg	C11790;	;formula	C22H27NO
chebi:65290				phosphatidylcholine 28:4		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC(28:4)	phosphatidylcholine(28:4)	C36H64NO8P	GPCho(28:4)	PC 28:4		chebi:57643		formula	C36H64NO8P
chebi:65549				3-(Z)-caffeoyllupeol		NIKLINODNHPPMX-JPXCXHODSA-N	C39H56O4	InChI=1S/C39H56O4/c1-24(2)26-15-18-36(5)21-22-38(7)27(34(26)36)11-13-31-37(6)19-17-32(35(3,4)30(37)16-20-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-10,12,14,23,26-27,30-32,34,40-41H,1,11,13,15-22H2,2-8H3/b14-10-/t26-,27+,30-,31+,32-,34+,36+,37-,38+,39+/m0/s1	(3beta)-lup-20(29)-en-3-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate	[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)\\C=C/c5ccc(O)c(O)c5)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H]	588.85950		chebi:36087		pmid	15635238;	;formula	C39H56O4;	;reaxys	10050764
chebi:75707				peonidin 3-O-(6-O-(E)-4-coumaroyl-beta-D-glucoside)		COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\\C=C\\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium-3-yl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucoside-glucopyranoside	609.55420	InChI=1S/C31H28O13/c1-40-23-10-16(5-8-20(23)34)30-24(13-19-21(35)11-18(33)12-22(19)42-30)43-31-29(39)28(38)27(37)25(44-31)14-41-26(36)9-4-15-2-6-17(32)7-3-15/h2-13,25,27-29,31,37-39H,14H2,1H3,(H3-,32,33,34,35,36)/p+1/t25-,27-,28+,29-,31-/m1/s1	peonidin-3-O-(6-O-trans-p-coumaryl-beta-D-glucoside)	C31H29O13	MFHMTMFSFNMTFQ-GVFKUQRYSA-O		chebi:35618	chebi:22798	chebi:36087		reaxys	9604758;	;formula	C31H29O13
chebi:49268				5-amino-2-oxopentanoic acid		alpha-Keto-delta-aminopentanoate	131.12990	5-amino-2-oxovaleric acid	5-Amino-2-oxopentanoate	2-Oxo-5-amino-pentanoate	BWHGMFYTDQEALD-UHFFFAOYSA-N	NCCCC(=O)C(O)=O	2-Oxo-5-aminovalerate	C5H9NO3	InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)	2-Oxo-5-aminopentanoate	5-amino-2-oxopentanoic acid		chebi:35910	chebi:35931		beilstein	1754668;	;kegg	C01110;	;formula	C5H9NO3;	;lipid_maps_instance	LMFA01060169
chebi:131759		chebi:81401		CMP-5'-phosphonoformic acid		C10H15N3O12P2	Phosphonoformyl-CMP	431.187	5'-O-[{[carboxy(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine	InChI=1S/C10H15N3O12P2/c11-5-1-2-13(9(16)12-5)8-7(15)6(14)4(24-8)3-23-27(21,22)25-26(19,20)10(17)18/h1-2,4,6-8,14-15H,3H2,(H,17,18)(H,19,20)(H,21,22)(H2,11,12,16)/t4-,6-,7-,8-/m1/s1	O=P(OP(C(O)=O)(=O)O)(O)OC[C@H]1O[C@@H](N2C(N=C(C=C2)N)=O)[C@@H]([C@@H]1O)O	UKMKGKZFTWPAOJ-XVFCMESISA-N		chebi:23521	chebi:25384		kegg	C17945;	;metacyc	CPD-11737;	;formula	C10H15N3O12P2	431.187;	;pmid	17632514
chebi:28508		chebi:5322	chebi:24217	chebi:50203		2,5-dihydroxybenzaldehyde		gentisaldehyde	CLFRCXCBWIQVRN-UHFFFAOYSA-N	2,5-dihydroxybenzaldehyde	Gentisate aldehyde	C7H6O3	[H]C(=O)c1cc(O)ccc1O	2,5-Dihydroxybenzaldehyde	138.12074	InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H		chebi:50196		cas	1194-98-5;	;kegg	C05585;	;hmdb	HMDB04062;	;formula	C7H6O3;	;gmelin	218296;	;metacyc	CPD-16722;	;beilstein	1363961;	;reaxys	1363961;	;pmid	418806	241643	19120654	836020
chebi:73071				O-(13-carboxytridecanoyl)carnitine		AHBCTRVDGQMKHC-UHFFFAOYSA-N	13-carboxytridecanoylcarnitine	C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCCCCCCCCC(O)=O	401.53750	C21H39NO6	InChI=1S/C21H39NO6/c1-22(2,3)17-18(16-20(25)26)28-21(27)15-13-11-9-7-5-4-6-8-10-12-14-19(23)24/h18H,4-17H2,1-3H3,(H-,23,24,25,26)	3-[(13-carboxytridecanoyl)oxy]-4-(trimethylazaniumyl)butanoate	3-[(13-carboxytridecanoyl)oxy]-4-(trimethylammonio)butanoate		chebi:33308	chebi:17387		pmid	23315938;	;formula	C21H39NO6
chebi:117375				2-[(1R,3R,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C25H28FN3O5	HFXZOAOZNJYYEY-KLYAEHFASA-N	C1CC1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	469.506	InChI=1S/C25H28FN3O5/c26-19-3-1-2-4-20(19)29-25(32)28-15-7-8-21-17(9-15)18-10-16(33-22(13-30)24(18)34-21)11-23(31)27-12-14-5-6-14/h1-4,7-9,14,16,18,22,24,30H,5-6,10-13H2,(H,27,31)(H2,28,29,32)/t16-,18+,22-,24-/m1/s1				lincs	LSM-28824;	;formula	C25H28FN3O5
chebi:42298		chebi:42291	chebi:32950		HEPPS		OWXMKDGYPWMGEB-UHFFFAOYSA-N	3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid	C9H20N2O4S	OCCN1CCN(CCCS(O)(=O)=O)CC1	Hepps	InChI=1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)	252.33218	EPPS	4-(2-hydroxyethyl)-1-piperazinepropanesulfonic acid		chebi:46852	chebi:46851		cas	16052-06-5;	;beilstein	3957385;	;pdbechem	EP1;	;gmelin	1787069;	;formula	252.33218	C9H20N2O4S
chebi:123006				N-[(1R,3R,4aS,9aR)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		InChI=1S/C23H30N2O5/c26-12-20-22-18(9-16(29-20)10-21(27)24-11-13-4-5-13)17-8-15(6-7-19(17)30-22)25-23(28)14-2-1-3-14/h6-8,13-14,16,18,20,22,26H,1-5,9-12H2,(H,24,27)(H,25,28)/t16-,18+,20-,22-/m1/s1	C23H30N2O5	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5CC5	RVCZJXOSFIZTQF-HOQQESESSA-N	414.496				lincs	LSM-34449;	;formula	C23H30N2O5
chebi:86436				1-hexadecyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine		C44H84NO7P	VYKSGWCIVDQIQR-MEAIPJDCSA-N	(2R)-3-(hexadecyloxy)-2-{[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(O-16:0/20:3(8Z,11Z,14Z))	CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\\C=C/C\\C=C/C\\C=C/CCCCC	770.11400	InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,43H,6-13,15,17-19,21,23,26-42H2,1-5H3/b16-14-,22-20-,25-24-/t43-/m1/s1		chebi:36702	chebi:64537		formula	C44H84NO7P;	;lipid_maps_instance	LMGP01020053
chebi:84086				6-(2-hydroxyethoxy)-6-oxohexanoic acid		6-(2-hydroxyethoxy)-6-oxohexanoic acid	(2-hydroxyethyl) hydrogen adipate	OCCOC(=O)CCCCC(O)=O	InChI=1S/C8H14O5/c9-5-6-13-8(12)4-2-1-3-7(10)11/h9H,1-6H2,(H,10,11)	190.19380	C8H14O5	adipinic acid ethylene glycol monoester	YXCHMHANQUUDOV-UHFFFAOYSA-N		chebi:35868	chebi:36244		cas	94109-19-0;	;reaxys	1866477;	;formula	C8H14O5;	;pmid	22770225
chebi:90234				spiruchostatin		spiruchostatins		chebi:35213		wikipedia	Spiruchostatin;	;formula	
chebi:44343		chebi:10826	chebi:44340		(1R,2S)-1,2-dihydronaphthalene-1,2-diol		(1R, 2S)-CIS 1,2 DIHYDROXY-1,2-DIHYDRONAPHTHALENE	(1R,2S)-1,2-dihydronaphthalene-1,2-diol	O[C@H]1C=Cc2ccccc2[C@H]1O	162.18520	QPUHWUSUBHNZCG-VHSXEESVSA-N	InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1	(1R,2S)-1,2-Dihydronaphthalene-1,2-diol	C10H10O2		chebi:15561		pdbechem	NDH;	;kegg	C04314;	;formula	162.18520	C10H10O2;	;beilstein	1909468;	;drugbank	DB08264;	;reaxys	1909468
chebi:83597				(R)-eberconazole(1+)		(R)-eberconazole cation	C18H15Cl2N2	MPTJIDOGFUQSQH-GOSISDBHSA-O	[H+].Clc1cc(Cl)c2[C@@H](c3ccccc3CCc2c1)n1ccnc1	330.23100	InChI=1S/C18H14Cl2N2/c19-14-9-13-6-5-12-3-1-2-4-15(12)18(17(13)16(20)10-14)22-8-7-21-11-22/h1-4,7-11,18H,5-6H2/p+1/t18-/m1/s1				formula	C18H15Cl2N2
chebi:95155				1-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone		CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C	C21H32O2	ORNBQBCIOKFOEO-WPVPORHCSA-N	InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16?,17+,18?,19?,20-,21+/m0/s1	316.478				lincs	LSM-6429;	;formula	C21H32O2
chebi:90154				alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		(Gal)4 (Glc)1 (GlcNAc)2 (LFuc)1 (Cer)1	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphing-4-enine	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine	C71H122N3O42R	blood group glycosphingolipid B-II	alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	1689.726	[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@@H](O[C@@H]8CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)O)O		chebi:24121	chebi:36644		kegg	G00083;	;pmid	6510415;	;formula	C71H122N3O42R
chebi:121438				N-[3-[2,5-dioxo-3-(phenylmethyl)-1-pyrrolidinyl]phenyl]acetamide		322.359	HKEUABYAEWKEAO-UHFFFAOYSA-N	C19H18N2O3	CC(=O)NC1=CC=CC(=C1)N2C(=O)CC(C2=O)CC3=CC=CC=C3	InChI=1S/C19H18N2O3/c1-13(22)20-16-8-5-9-17(12-16)21-18(23)11-15(19(21)24)10-14-6-3-2-4-7-14/h2-9,12,15H,10-11H2,1H3,(H,20,22)				lincs	LSM-32881;	;formula	C19H18N2O3
chebi:128236				4-[4-[(6S,7S,8R)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile		OUKAGPBTRJAGIF-HBFSDRIKSA-N	C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N	333.385	InChI=1S/C20H19N3O2/c21-9-13-1-3-14(4-2-13)15-5-7-16(8-6-15)20-17-10-22-11-19(25)23(17)18(20)12-24/h1-8,17-18,20,22,24H,10-12H2/t17-,18+,20+/m1/s1	C20H19N3O2		chebi:18379		lincs	LSM-39791;	;formula	C20H19N3O2
chebi:121048				4-(4,6-difluoro-1,3-benzothiazol-2-yl)morpholine		InChI=1S/C11H10F2N2OS/c12-7-5-8(13)10-9(6-7)17-11(14-10)15-1-3-16-4-2-15/h5-6H,1-4H2	C11H10F2N2OS	C1COCCN1C2=NC3=C(C=C(C=C3S2)F)F	KCOMKBVTTUVWAR-UHFFFAOYSA-N	256.273				lincs	LSM-32491;	;formula	C11H10F2N2OS
chebi:128502				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide		InChI=1S/C26H39N3O6S2/c1-18-16-29(19(2)17-30)26(31)22-14-21(28-37(32,33)25-9-7-13-36-25)10-11-23(22)35-20(3)8-5-6-12-34-24(18)15-27-4/h7,9-11,13-14,18-20,24,27-28,30H,5-6,8,12,15-17H2,1-4H3/t18-,19-,20-,24+/m1/s1	553.738	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CNC	C26H39N3O6S2	HTMJKWITGYZJOG-FIXDAVPBSA-N		chebi:24995		lincs	LSM-40056;	;formula	C26H39N3O6S2
chebi:16950		chebi:1062	chebi:19535		2-dehydro-3-deoxy-L-fuconic acid		162.14060	FRIWJYNKZPJVRL-IMJSIDKUSA-N	C6H10O5	3,6-dideoxy-L-threo-hex-2-ulosonic acid	InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4-/m0/s1	C[C@H](O)[C@@H](O)CC(=O)C(O)=O		chebi:33752	chebi:24963		kegg	C03827;	;formula	C6H10O5
chebi:105721				6-nitro-1,3-benzodioxol-5-amine		C1OC2=C(O1)C=C(C(=C2)N)[N+](=O)[O-]	TXZJXBGDLONQGP-UHFFFAOYSA-N	182.134	C7H6N2O4	InChI=1S/C7H6N2O4/c8-4-1-6-7(13-3-12-6)2-5(4)9(10)11/h1-2H,3,8H2				lincs	LSM-17083;	;formula	C7H6N2O4
chebi:51263				triazolidine		C2H7N3				formula	C2H7N3
chebi:110439				2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=NC=C5	PIVZJJFMUFHLSR-SFUHPXFESA-N	InChI=1S/C26H26FN3O6S/c27-17-1-4-20(5-2-17)37(33,34)30-18-3-6-23-21(11-18)22-12-19(35-24(15-31)26(22)36-23)13-25(32)29-14-16-7-9-28-10-8-16/h1-11,19,22,24,26,30-31H,12-15H2,(H,29,32)/t19-,22+,24-,26-/m0/s1	527.567	C26H26FN3O6S		chebi:35358		lincs	LSM-21886;	;formula	C26H26FN3O6S
chebi:53295				poly(vinyltriphenylamine)		poly{1-[4-(diphenylamino)phenyl]ethylene}	polyvinyltriphenylamine	PvTPA	poly(vinyl triphenylamine)	(C20H17N)n				formula	(C20H17N)n
chebi:101212				2-[(3S,6aR,8S,10aR)-1-[cyclopentyl(oxo)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide		C19H32N2O5	InChI=1S/C19H32N2O5/c1-20(2)18(23)9-15-7-8-16-17(26-15)12-25-11-14(22)10-21(16)19(24)13-5-3-4-6-13/h13-17,22H,3-12H2,1-2H3/t14-,15-,16+,17-/m0/s1	XUIBJKJBLJUMMA-NXOAAHMSSA-N	CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2C(=O)C3CCCC3)O	368.469				lincs	LSM-12581;	;formula	C19H32N2O5
chebi:91523				LSM-1309		CO[C@@H]1CC2C3(C=C1)C(CN2CC4=C(C5=C(C=C34)OCO5)OC)O	C18H21NO5	QAHZAHIPKNLGAS-UVJOJOKMSA-N	331.364	InChI=1S/C18H21NO5/c1-21-10-3-4-18-12-6-13-17(24-9-23-13)16(22-2)11(12)7-19(8-15(18)20)14(18)5-10/h3-4,6,10,14-15,20H,5,7-9H2,1-2H3/t10-,14?,15?,18?/m0/s1				lincs	LSM-1309;	;formula	C18H21NO5
chebi:36108		chebi:19050	chebi:634		1-hydroxy-2-naphthoic acid		1-hydroxy-2-naphthalenecarboxylic acid	1-Hydroxy-2-naphthoic acid	1-Naphthol-2-carboxylic acid	SJJCQDRGABAVBB-UHFFFAOYSA-N	InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)	2-carboxy-1-naphthol	188.17942	C11H8O3	OC(=O)c1ccc2ccccc2c1O	1-hydroxynaphthalene-2-carboxylic acid		chebi:25483	chebi:35868		beilstein	974438;	;kegg	C03203;	;gmelin	721746;	;formula	188.17942	C11H8O3;	;cas	86-48-6;	;patent	US7358391;	;reaxys	974438;	;pmid	23539472	1650428	25643723	23582404	23997334	17305248
chebi:81049				2-Methoxy-5-nitrophenol		COc1ccc(cc1O)[N+]([O-])=O	5-Nitroguaiacol	169.13480	InChI=1S/C7H7NO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3	KXKCTSZYNCDFFG-UHFFFAOYSA-N	C7H7NO4		chebi:88313		cas	636-93-1;	;kegg	C17385;	;formula	C7H7NO4
chebi:34223				2,3,5,6-tetrachloro-1,1'-biphenyl-4,4'-diol		Oc1ccc(cc1)-c1c(Cl)c(Cl)c(O)c(Cl)c1Cl	C12H6Cl4O2	2,3,5,6-tetrachloro-[1,1'-biphenyl]-4,4'-diol	InChI=1S/C12H6Cl4O2/c13-8-7(5-1-3-6(17)4-2-5)9(14)11(16)12(18)10(8)15/h1-4,17-18H	2,3,5,6-Tetrachloro-4,4'-biphenyldiol	323.98564	ZTJLKJPIKUPJIB-UHFFFAOYSA-N		chebi:26888		cas	100702-98-5;	;kegg	C14196;	;reaxys	5571555;	;formula	C12H6Cl4O2
chebi:103479				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H](CCCCO1)C)[C@@H](C)CO)C	603.815	InChI=1S/C32H49N3O6S/c1-7-17-34(6)21-31-24(3)20-35(25(4)22-36)32(37)29-19-27(33-42(38,39)28-14-11-23(2)12-15-28)13-16-30(29)41-26(5)10-8-9-18-40-31/h11-16,19,24-26,31,33,36H,7-10,17-18,20-22H2,1-6H3/t24-,25+,26+,31-/m1/s1	YZTWEKNKNNRJIX-SQRAXXTESA-N	C32H49N3O6S		chebi:24995		lincs	LSM-14823;	;formula	C32H49N3O6S
chebi:115331				1-(3-methoxyphenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		470.562	InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-22-12-19(9-10-21(22)24(30)29(3)14-23(16)33-5)28-25(31)27-18-7-6-8-20(11-18)32-4/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17+,23+/m1/s1	NAQHKEYVSHPAHI-DGGJZMOXSA-N	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C	C25H34N4O5		chebi:24995		lincs	LSM-26788;	;formula	C25H34N4O5
chebi:62835				1-(18-mercaptooctadecanoyl)-sn-glycerol 3-phosphate		1-(18-mercaptooctadecanoyl) lysophosphatidic acid	1-(18-mercaptooctadecanoyl)glycerol 3-phosphate	1-O-(18-mercaptooctadecanoyl)-sn-glycerol 3-phosphate	O[C@H](COC(=O)CCCCCCCCCCCCCCCCCS)COP(O)(O)=O	(2R)-2-hydroxy-3-(phosphonooxy)propyl 18-sulfanyloctadecanoate	InChI=1S/C21H43O7PS/c22-20(19-28-29(24,25)26)18-27-21(23)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-30/h20,22,30H,1-19H2,(H2,24,25,26)/t20-/m1/s1	C21H43O7PS	1-(18-mercaptooctadecanoyl)-2-lyso-sn-glycerol 3-phosphatidic acid	BHYDDPWHIAPIOG-HXUWFJFHSA-N	470.60100		chebi:29256	chebi:16975		pmid	21392506;	;formula	C21H43O7PS
chebi:93387				4-[[6-methoxy-2-(4-methoxyphenyl)-3-benzofuranyl]-oxomethyl]benzonitrile		RYNSGDFWBJWWSZ-UHFFFAOYSA-N	InChI=1S/C24H17NO4/c1-27-18-9-7-17(8-10-18)24-22(20-12-11-19(28-2)13-21(20)29-24)23(26)16-5-3-15(14-25)4-6-16/h3-13H,1-2H3	C24H17NO4	383.397	COC1=CC=C(C=C1)C2=C(C3=C(O2)C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)C#N				lincs	LSM-3770;	;formula	C24H17NO4
chebi:86992				(S)-fluoxetine		RTHCYVBBDHJXIQ-INIZCTEOSA-N	CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1	(S)-Prozac	(S)-N-methyl-3-phenyl-3-[(alpha,alpha,alpha-trifluoro-p-tolyl)oxy]propylamine	(S)-N-methyl-3-(4-trifluoromethylphenyloxy)-3-(phenyl)propylamine	(3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine	(S)-N-methyl-gamma-(4-trifluoromethylphenoxy)-3-phenylpropylamine	309.32610	(-)-fluoxetine	C17H18F3NO	InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1	(S)-N-methyl-3-(4-trifluoromethylphenoxy)-3-phenylpropylamine	(S)-(-)-fluoxetine		chebi:86990		reaxys	4356433;	;formula	C17H18F3NO;	;pmid	24464553	20663810	22923967	22903652	23885544	24997906	19788198	19144769
chebi:28496		chebi:12540	chebi:40570	chebi:12538	chebi:10536	chebi:23603		N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine		AADCV	(alpha-Aminoadipyl)-cys-val	5-(2-Aminoad)-cys-val	delta(L-2-Aminoadipyl)-L-cysteinyl-D-valine	CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O	C14H25N3O6S	N-[L-5-Amino-5-carboxypentanoyl]-L-cysteinyl-D-valine	InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1	ACV	N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine	L-delta-(alpha-Aminoadipoyl)-L-cysteinyl-D-valine	BYEIJZFKOAXBBV-ATZCPNFKSA-N	delta(L-2-aminoadipyl)-L-cysteinyl-D-valine	363.43000	L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE		chebi:46761		cas	21566-74-5;	;drugbank	DB02025;	;pdbechem	ACV;	;kegg	C05556;	;formula	C14H25N3O6S
chebi:83407				4-(phosphooxymethyl)-2-furancarboxaldehyde(2-)		4-(hydroxymethyl)-2-furancarboxaldehyde phosphate	4-(phosphonatooxymethyl)-2-furancarboxaldehyde	[O-]P([O-])(=O)OCc1coc(C=O)c1	InChI=1S/C6H7O6P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1-3H,4H2,(H2,8,9,10)/p-2	C6H5O6P	XUMMAWMKFFMZAH-UHFFFAOYSA-L	204.07520	(4-formyl-2-furyl)methyl phosphate				pmid	25211225	24977328;	;formula	C6H5O6P;	;metacyc	CPD-7643
chebi:68964				4-hydroxymethyl-2-methoxyphenyl-1-O-beta-D-apiofuranosyl-(1->6)-O-beta-D-glucopyranoside		InChI=1S/C19H28O12/c1-27-11-4-9(5-20)2-3-10(11)30-17-15(24)14(23)13(22)12(31-17)6-28-18-16(25)19(26,7-21)8-29-18/h2-4,12-18,20-26H,5-8H2,1H3/t12-,13-,14+,15-,16+,17-,18-,19-/m1/s1	CROSCHPQOAEYSN-OTCFHACESA-N	C19H28O12	COc1cc(CO)ccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	448.41840				pmid	22032697;	;formula	C19H28O12
chebi:67893				ferruginene C		2-[(1R,6R)-6-(5-Hydroxy-6-methyl-1,6-heptadien-2-yl)-3-methyl-2-cyclohexen-1-yl]-5-methyl-1,3-benzenediol	342.47180	CC(=C)C(O)CCC(=C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C)cc1O	C22H30O3	LQECQNLKIZLVSL-PAMZHZACSA-N	InChI=1S/C22H30O3/c1-13(2)19(23)9-7-16(5)17-8-6-14(3)10-18(17)22-20(24)11-15(4)12-21(22)25/h10-12,17-19,23-25H,1,5-9H2,2-4H3/t17-,18+,19?/m0/s1				pmid	21443171;	;formula	C22H30O3
chebi:25411				monoterpenols		monoterpenols		chebi:26874		kegg	C00863
chebi:122885				2-[(1S,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		C23H27FN2O6S	CCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F	478.536	InChI=1S/C23H27FN2O6S/c1-2-9-25-22(28)12-16-11-19-18-10-15(5-8-20(18)32-23(19)21(13-27)31-16)26-33(29,30)17-6-3-14(24)4-7-17/h3-8,10,16,19,21,23,26-27H,2,9,11-13H2,1H3,(H,25,28)/t16-,19-,21+,23+/m1/s1	XRZWMSINEDMJNA-ZLTNCQPASA-N		chebi:35358		lincs	LSM-34328;	;formula	C23H27FN2O6S
chebi:30055				tetrachlorocuprate(2-)		Cl4Cu	tetrachloridocuprate(II)	tetrachloridocuprate(2-)	InChI=1S/4ClH.Cu/h4*1H;/q;;;;+2/p-4	tetrachlorocuprate(2-)	VWDWBHOJDWCXAD-UHFFFAOYSA-J	205.35680	[CuCl4](2-)	Cl[Cu--](Cl)(Cl)Cl				gmelin	2396;	;molbase	240;	;formula	Cl4Cu
chebi:84149				4-hydroxy-6-undecylpyran-2-one		lauroyl triketide pyrone	266.37580	4-hydroxy-6-undecyl-2H-pyran-2-one	C16H26O3	InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-10-11-15-12-14(17)13-16(18)19-15/h12-13,17H,2-11H2,1H3	UHXLJSSQRSIPND-UHFFFAOYSA-N	CCCCCCCCCCCc1cc(O)cc(=O)o1	4-OH-6-UP		chebi:75885		cas	81017-03-0;	;pmid	12941968	6562017;	;formula	C16H26O3;	;reaxys	5031077
chebi:115602				4-morpholinecarboxylic acid [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydro-1-benzopyran-4-yl)-2,6-dimethoxyphenyl] ester		COC1=CC(=CC(=C1OC(=O)N2CCOCC2)OC)C3C(=C(OC4=C3C(=O)CCC4)N)C#N	455.461	WIKGFSQXRKPATH-UHFFFAOYSA-N	InChI=1S/C23H25N3O7/c1-29-17-10-13(11-18(30-2)21(17)33-23(28)26-6-8-31-9-7-26)19-14(12-24)22(25)32-16-5-3-4-15(27)20(16)19/h10-11,19H,3-9,25H2,1-2H3	C23H25N3O7		chebi:51681		lincs	LSM-27059;	;formula	C23H25N3O7
chebi:120481				N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]thio]acetamide		InChI=1S/C16H17N5O3S2/c1-3-14-19-20-15(26-14)17-12(22)9-25-16-21-18-13(24-16)8-23-11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3,(H,17,20,22)	C16H17N5O3S2	JRANBLWALFTCTI-UHFFFAOYSA-N	391.471	CCC1=NN=C(S1)NC(=O)CSC2=NN=C(O2)COC3=CC=CC(=C3)C		chebi:35618		lincs	LSM-31924;	;formula	C16H17N5O3S2
chebi:453011				ciclopirox		SCKYRAXSEDYPSA-UHFFFAOYSA-N	6-cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridinone	InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3	207.26890	C12H17NO2	Cc1cc(C2CCCCC2)n(O)c(=O)c1	ciclopirox	ciclopiroxum	6-cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one		chebi:23445	chebi:87130		wikipedia	Ciclopirox;	;beilstein	1533423;	;lincs	LSM-5307;	;kegg	D03488;	;formula	C12H17NO2;	;patent	US3883545;	;cas	29342-05-0;	;drugbank	DB01188;	;pmid	16854048	17253868
chebi:51303				anthracenedinitrile		anthracenedicarbonitrile	C16H8N2		chebi:51297		formula	C16H8N2
chebi:127168				4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C32H50N4O7S2	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	YRAOJEGTHQJVGH-XHHBKWMTSA-N	666.895	InChI=1S/C32H50N4O7S2/c1-23-20-36(24(2)22-37)32(39)27-19-26(33-45(40,41)31-13-10-18-44-31)14-15-28(27)43-25(3)11-7-8-17-42-29(23)21-35(6)30(38)12-9-16-34(4)5/h10,13-15,18-19,23-25,29,33,37H,7-9,11-12,16-17,20-22H2,1-6H3/t23-,24+,25+,29-/m1/s1		chebi:24995		lincs	LSM-38729;	;formula	C32H50N4O7S2
chebi:109204				N-[4-[cyano-[3-(3-hydroxypropylamino)-2-quinoxalinyl]methyl]sulfonylphenyl]acetamide		InChI=1S/C21H21N5O4S/c1-14(28)24-15-7-9-16(10-8-15)31(29,30)19(13-22)20-21(23-11-4-12-27)26-18-6-3-2-5-17(18)25-20/h2-3,5-10,19,27H,4,11-12H2,1H3,(H,23,26)(H,24,28)	NNAYASCVTJLOSH-UHFFFAOYSA-N	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C(C#N)C2=NC3=CC=CC=C3N=C2NCCCO	C21H21N5O4S	439.489				lincs	LSM-20601;	;formula	C21H21N5O4S
chebi:103076				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C22H29N5O5S/c1-25-14-21(23-16-25)33(30,31)24-19-8-7-18(32-20(19)15-28)13-22(29)27-11-9-26(10-12-27)17-5-3-2-4-6-17/h2-8,14,16,18-20,24,28H,9-13,15H2,1H3/t18-,19-,20+/m1/s1	ADNYLXRIKBBTKJ-AQNXPRMDSA-N	CN1C=C(N=C1)S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)N3CCN(CC3)C4=CC=CC=C4	475.563	C22H29N5O5S				lincs	LSM-14421;	;formula	C22H29N5O5S
chebi:121985				6-amino-5-cyano-2-[[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)thio]methyl]-4-(4-fluorophenyl)-4H-pyran-3-carboxylic acid methyl ester		InChI=1S/C25H22FN5O3S/c1-31-8-7-19-16(12-31)9-15(10-27)24(30-19)35-13-20-22(25(32)33-2)21(18(11-28)23(29)34-20)14-3-5-17(26)6-4-14/h3-6,9,21H,7-8,12-13,29H2,1-2H3	C25H22FN5O3S	491.539	MADHSJGAYLGOTF-UHFFFAOYSA-N	CN1CCC2=C(C1)C=C(C(=N2)SCC3=C(C(C(=C(O3)N)C#N)C4=CC=C(C=C4)F)C(=O)OC)C#N				lincs	LSM-33428;	;formula	C25H22FN5O3S
chebi:106654				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CCC3=CC=CC=C3)C	DDLXNYQUNGDADK-BERHBOFZSA-N	C29H41N3O4	InChI=1S/C29H41N3O4/c1-6-10-28(33)30-24-13-14-26-25(17-24)29(34)31(4)19-27(35-5)21(2)18-32(22(3)20-36-26)16-15-23-11-8-7-9-12-23/h7-9,11-14,17,21-22,27H,6,10,15-16,18-20H2,1-5H3,(H,30,33)/t21-,22-,27-/m0/s1	495.655		chebi:24995		lincs	LSM-18012;	;formula	C29H41N3O4
chebi:15757		chebi:18756	chebi:24312	chebi:42827	chebi:404	chebi:42823		(S)-4-amino-5-oxopentanoic acid		131.12990	InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1	4-AMINO-5-OXO-PENTANOIC ACID	glutamate-1-semialdehyde	(4S)-4-amino-5-oxopentanoic acid	(S)-4-Amino-5-oxopentanoate	C5H9NO3	[H]C(=O)[C@@H](N)CCC(O)=O	MPUUQNGXJSEWTF-BYPYZUCNSA-N	L-Glutamate 1-semialdehyde	(S)-4-amino-5-oxopentanoic acid		chebi:33707	chebi:35952	chebi:24313		cas	68462-55-5;	;pdbechem	GLQ;	;kegg	C03741;	;knapsack	C00019659	C00007379;	;formula	C5H9NO3
chebi:108027				2-[[4-(2,3-dimethylphenyl)-1-piperazinyl]-oxomethyl]-1,5-dimethyl-4-pyrrolo[3,2-c]quinolinone		InChI=1S/C26H28N4O2/c1-17-8-7-11-21(18(17)2)29-12-14-30(15-13-29)26(32)23-16-20-24(27(23)3)19-9-5-6-10-22(19)28(4)25(20)31/h5-11,16H,12-15H2,1-4H3	FAZQZTYABRGLSR-UHFFFAOYSA-N	CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3C)C5=CC=CC=C5N(C4=O)C)C	C26H28N4O2	428.527				lincs	LSM-19404;	;formula	C26H28N4O2
chebi:111853				2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C23H34F3N3O5/c1-15-11-29(9-8-23(24,25)26)16(2)13-34-19-10-17(27-21(30)14-32-4)6-7-18(19)22(31)28(3)12-20(15)33-5/h6-7,10,15-16,20H,8-9,11-14H2,1-5H3,(H,27,30)/t15-,16+,20-/m1/s1	KMNKNOWYKUKVAH-GQIGUUNPSA-N	489.529	C23H34F3N3O5	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F		chebi:24995		lincs	LSM-23266;	;formula	C23H34F3N3O5
chebi:114348				2,6-diphenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione		303.315	C1=CC=C(C=C1)C2=CC(=O)C3=C(N2)NN(C3=O)C4=CC=CC=C4	InChI=1S/C18H13N3O2/c22-15-11-14(12-7-3-1-4-8-12)19-17-16(15)18(23)21(20-17)13-9-5-2-6-10-13/h1-11H,(H2,19,20,22)	HSXYTJUAGNKMOQ-UHFFFAOYSA-N	C18H13N3O2				lincs	LSM-25808;	;formula	C18H13N3O2
chebi:67835				norpinguisone methyl ester		methyl (4aR,7R,7aR)-4a,7-dimethyl-4-oxo-5,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-7a-carboxylate	C15H18O4	COC(=O)[C@@]12Cc3occc3C(=O)[C@]1(C)CC[C@H]2C	HKOZPZRWAYCCLH-NKZPBKNFSA-N	262.30100	InChI=1S/C15H18O4/c1-9-4-6-14(2)12(16)10-5-7-19-11(10)8-15(9,14)13(17)18-3/h5,7,9H,4,6,8H2,1-3H3/t9-,14+,15+/m1/s1				pmid	21384863;	;formula	C15H18O4
chebi:98395				N-[(2S,3S,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide		InChI=1S/C18H23N3O4/c22-11-16-15(21-18(24)13-5-7-19-8-6-13)4-3-14(25-16)9-17(23)20-10-12-1-2-12/h3-8,12,14-16,22H,1-2,9-11H2,(H,20,23)(H,21,24)/t14-,15-,16+/m0/s1	345.394	UGRHUCUWEJLITN-HRCADAONSA-N	C18H23N3O4	C1CC1CNC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CC=NC=C3		chebi:25529		lincs	LSM-9774;	;formula	C18H23N3O4
chebi:7352				N-tert-Butyloxycarbonyl-deacetyl-leupeptin		N-tert-Butyloxycarbonyl-deacetyl-leupeptin	C23H44N6O5	CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=N)C=O	DBKWAMISRGINGJ-ABHNRTSZSA-N	484.634	InChI=1S/C23H44N6O5/c1-14(2)11-17(19(31)27-16(13-30)9-8-10-26-21(24)25)28-20(32)18(12-15(3)4)29-22(33)34-23(5,6)7/h13-18H,8-12H2,1-7H3,(H,27,31)(H,28,32)(H,29,33)(H4,24,25,26)/t16?,17?,18-/m0/s1	N-t-Boc-deacetyl-leupeptin		chebi:16670		kegg	C11604;	;formula	C23H44N6O5
chebi:124128				4-(dimethylamino)-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO	InChI=1S/C28H41N5O4/c1-20-16-33(21(2)19-34)28(36)24-15-23(30-27(35)7-6-14-31(3)4)8-9-25(24)37-26(20)18-32(5)17-22-10-12-29-13-11-22/h8-13,15,20-21,26,34H,6-7,14,16-19H2,1-5H3,(H,30,35)/t20-,21-,26+/m0/s1	511.657	MVSRNOMMKUCTOT-ISJBWFOZSA-N	C28H41N5O4				lincs	LSM-35570;	;formula	C28H41N5O4
chebi:120150				2-(dimethylamino)-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]acetamide		C21H31N5O4	417.503	KWVYROQUXUCXNL-YVWKXTFCSA-N	CN(C)CC(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CCN2C=C(N=N2)C3=CC(=CC=C3)OC	InChI=1S/C21H31N5O4/c1-25(2)13-21(28)22-18-8-7-16(30-20(18)14-27)9-10-26-12-19(23-24-26)15-5-4-6-17(11-15)29-3/h4-6,11-12,16,18,20,27H,7-10,13-14H2,1-3H3,(H,22,28)/t16-,18-,20-/m1/s1		chebi:22475		lincs	LSM-31593;	;formula	C21H31N5O4
chebi:120470				(3-amino-1,2,4-triazol-4-yl)-(2,5-dimethylphenyl)methanone		C11H12N4O	CC1=CC(=C(C=C1)C)C(=O)N2C=NN=C2N	InChI=1S/C11H12N4O/c1-7-3-4-8(2)9(5-7)10(16)15-6-13-14-11(15)12/h3-6H,1-2H3,(H2,12,14)	YZMUEWQJIGOEBX-UHFFFAOYSA-N	216.240		chebi:22723		lincs	LSM-31913;	;formula	C11H12N4O
chebi:68397				19-norcholesta-1,3,5(10)-trien-3-ol		HIGFJBWLJMUGFT-XTNBKHNLSA-N	368.59520	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCc4cc(O)ccc4[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	InChI=1S/C26H40O/c1-17(2)6-5-7-18(3)24-12-13-25-23-10-8-19-16-20(27)9-11-21(19)22(23)14-15-26(24,25)4/h9,11,16-18,22-25,27H,5-8,10,12-15H2,1-4H3/t18-,22-,23-,24-,25+,26-/m1/s1	(17beta)-17-[(2R)-6-methylheptan-2-yl]estra-1,3,5(10)-trien-3-ol	C26H40O				reaxys	3159805;	;formula	C26H40O;	;pmid	21192715
chebi:65546				CAF-603		C15H26O2	(1R,2S,3aS,8aR)-3a,6-dimethyl-1-(propan-2-yl)-1,2,3,3a,4,7,8,8a-octahydroazulene-1,2-diol	WBVHJGBFCZGJRZ-CBBWQLFWSA-N	[H][C@@]12CCC(C)=CC[C@@]1(C)C[C@H](O)[C@@]2(O)C(C)C	238.36570	InChI=1S/C15H26O2/c1-10(2)15(17)12-6-5-11(3)7-8-14(12,4)9-13(15)16/h7,10,12-13,16-17H,5-6,8-9H2,1-4H3/t12-,13+,14+,15-/m1/s1		chebi:35681	chebi:26878		cas	105772-90-5;	;pmid	2292685	8691204	9369368;	;formula	C15H26O2
chebi:52652				6-carboxyrhodamine 6G		C29H31ClN2O5	523.02000	VWOLRKMFAJUZGM-UHFFFAOYSA-N	6-CR 6G	[Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3cc(ccc3C(=O)OCC)C(O)=O)c2cc1C	9-[5-carboxy-2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthenium chloride	InChI=1S/C29H30N2O5.ClH/c1-6-30-23-14-25-21(11-16(23)4)27(22-12-17(5)24(31-7-2)15-26(22)36-25)20-13-18(28(32)33)9-10-19(20)29(34)35-8-3;/h9-15,30-31H,6-8H2,1-5H3;1H		chebi:23990	chebi:36244		formula	C29H31ClN2O5
chebi:58578				UDP-N-acetyl-D-mannosaminouronate(3-)		CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O	InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8+,9-,10-,11+,12-,13+,14-,16?/m1/s1	618.31340	C17H22N3O18P2	UDP-N-acetyl-D-mannosaminouronate	DZOGQXKQLXAPND-WVDWHLDBSA-K				beilstein	5218686;	;formula	C17H22N3O18P2
chebi:72479				halistanol sulfonic acid G		WBHAMVHLRVKJRH-VZAWWNCJSA-N	[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](OS(O)(=O)=O)[C@@]4([H])C[C@H](OS(O)(=O)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CC[C@H](C)C(C)C	InChI=1S/C28H50O12S3/c1-16(2)17(3)7-8-18(4)20-9-10-21-19-13-24(38-41(29,30)31)23-14-25(39-42(32,33)34)26(40-43(35,36)37)15-28(23,6)22(19)11-12-27(20,21)5/h16-26H,7-15H2,1-6H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)/t17-,18+,19-,20+,21-,22-,23+,24-,25-,26-,27+,28+/m0/s1	C28H50O12S3	(2beta,3alpha,5alpha,6alpha)-ergostane-2,3,6-triyl tris(hydrogen sulfate)	674.88400		chebi:16158		formula	C28H50O12S3
chebi:117284				2-[(1R,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		UPMRBEOCYVNRMT-RLCNXLTRSA-N	C26H33N3O6	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC	483.558	InChI=1S/C26H33N3O6/c1-29(2)14-25(32)28-17-6-9-22-20(10-17)21-11-19(34-23(15-30)26(21)35-22)12-24(31)27-13-16-4-7-18(33-3)8-5-16/h4-10,19,21,23,26,30H,11-15H2,1-3H3,(H,27,31)(H,28,32)/t19-,21+,23+,26-/m0/s1		chebi:22475		lincs	LSM-28733;	;formula	C26H33N3O6
chebi:89097				PC(20:1(11Z)/22:0)		GPCho(20:1n9/22:0)	Phosphatidylcholine(20:1w9/22:0)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	(2-{[(2R)-2-(docosanoyloxy)-3-[(11Z)-icos-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(42:1)	PC(20:1n9/22:0)	1-Eicosenoyl-2-behenoyl-sn-glycero-3-phosphocholine	C50H98NO8P	Lecithin	Phosphatidylcholine(20:1/22:0)	GPCho(20:1/22:0)	PC(20:1w9/22:0)	Phosphatidylcholine(20:1n9/22:0)	872.291	PC(20:1/22:0)	GPCho(42:1)	PC(42:1)	PC aa C42:1	GPCho(20:1w9/22:0)	InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h21,23,48H,6-20,22,24-47H2,1-5H3/b23-21-/t48-/m1/s1	ZOBCQAOOEOICKA-ZPFYZEQDSA-N		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08315;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H98NO8P
chebi:125830				cyclobutyl-[(8S,9R,10R)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		InChI=1S/C29H34N2O3/c1-34-27-10-3-2-7-22(27)14-11-21-12-15-23(16-13-21)28-25-19-30(29(33)24-8-6-9-24)17-4-5-18-31(25)26(28)20-32/h2-3,7,10,12-13,15-16,24-26,28,32H,4-6,8-9,17-20H2,1H3/t25-,26+,28-/m1/s1	458.593	COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)C5CCC5	NRAVNVUUWRMRFK-FULLSBAXSA-N	C29H34N2O3				lincs	LSM-37398;	;formula	C29H34N2O3
chebi:7488				Natamycin		InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32?,33-/m1/s1	NCXMLFZGDNKEPB-BQGNJOPGSA-N	Natamycin	665.726	C[C@H]1OC(O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(O)=O)C[C@@H](O)C[C@H]3O[C@@H]3\\C=C\\C(=O)O[C@H](C)C\\C=C\\C=C\\C=C\\C=C\\2)[C@@H](O)[C@@H](N)[C@@H]1O	C33H47NO13	Pimaricin		chebi:25106		cas	7681-93-8;	;kegg	C08073	D00884;	;formula	C33H47NO13
chebi:75106				1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine		Phosphatidylserine(34:1)	PS(34:1)	1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphoserine	Phosphatidylserine(18:1omega9/16:0)	PS(18:1omega9/16:0)	PS(18:1/16:0)	C40H76NO10P	ILJAXXNZNFOOQA-DAQGAKHBSA-N	O-[{(2R)-2-(dodecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP(O)(=O)OC[C@H](N)C(O)=O	O-{hydroxy[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(palmitoyloxy)propoxy]phosphoryl}-L-serine	1-(9Z)-octadecenoyl-2-hexadecanoyl-sn-glycero-3-phospho-L-serine	1-(9Z-octadecenoyl)-2-hexadecanoyl-glycero-3-phosphoserine	PS(18:1(9Z)/16:0)	762.00590	InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b18-17-/t36-,37+/m1/s1	1-C18:1(omega-9)-2-C16:0-phosphatidylserine		chebi:11750		hmdb	HMDB12387;	;formula	C40H76NO10P;	;lipid_maps_instance	LMGP03010959
chebi:107919				2-fluoro-N-[(2-methyl-3-indolylidene)amino]aniline		C15H12FN3	InChI=1S/C15H12FN3/c1-10-15(11-6-2-4-8-13(11)17-10)19-18-14-9-5-3-7-12(14)16/h2-9,18H,1H3	253.275	YZNKEBRQAYINTM-UHFFFAOYSA-N	CC1=NC2=CC=CC=C2C1=NNC3=CC=CC=C3F				lincs	LSM-19296;	;formula	C15H12FN3
chebi:99160				LSM-10539		C1CCC(=CC1)C2=CC=C3[C@H]4[C@H]([C@@H]([C@H](N4)CN3C2=O)CO)C(=O)NCCCN5CCOCC5	InChI=1S/C25H36N4O4/c30-16-19-20-15-29-21(8-7-18(25(29)32)17-5-2-1-3-6-17)23(27-20)22(19)24(31)26-9-4-10-28-11-13-33-14-12-28/h5,7-8,19-20,22-23,27,30H,1-4,6,9-16H2,(H,26,31)/t19-,20-,22+,23+/m1/s1	456.579	C25H36N4O4	QXIHUUSMHZUCPE-SCPDWHHUSA-N				lincs	LSM-10539;	;formula	C25H36N4O4
chebi:113145				2-amino-4-(5-bromo-2-thiophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile		C1CCC2=C(C1)C(=C(C(=N2)N)C#N)C3=CC=C(S3)Br	334.235	InChI=1S/C14H12BrN3S/c15-12-6-5-11(19-12)13-8-3-1-2-4-10(8)18-14(17)9(13)7-16/h5-6H,1-4H2,(H2,17,18)	NNOXETWBPUKXET-UHFFFAOYSA-N	C14H12BrN3S				lincs	LSM-24556;	;formula	C14H12BrN3S
chebi:108764				4-fluoro-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide		RAWZADNKXQBMBA-SIFCLUCFSA-N	C22H28FN3O5S	465.540	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H]1CNC)[C@@H](C)CO	InChI=1S/C22H28FN3O5S/c1-14-12-26(15(2)13-27)22(28)18-5-4-6-19(21(18)31-20(14)11-24-3)25-32(29,30)17-9-7-16(23)8-10-17/h4-10,14-15,20,24-25,27H,11-13H2,1-3H3/t14-,15+,20+/m1/s1		chebi:35358		lincs	LSM-20163;	;formula	C22H28FN3O5S
chebi:96187				LSM-7566		395.496	HURDRCJWSCCATG-LZJOCLMNSA-N	InChI=1S/C23H29N3O3/c1-16-14-26(17(2)15-27)23(28)20-11-19(10-9-18-7-5-4-6-8-18)12-25-22(20)29-21(16)13-24-3/h4-12,16-17,21,24,27H,13-15H2,1-3H3/t16-,17-,21+/m1/s1	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CNC)C=CC3=CC=CC=C3)[C@H](C)CO	C23H29N3O3				lincs	LSM-7566;	;formula	C23H29N3O3
chebi:77958				alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll		2-propen-1-yl 3-deoxy-8-O-(3-deoxy-1-methyl-alpha-D-manno-2-octulopyranosonosyl)-alpha-D-manno-2-octulopyranosidonic acid	COC(=O)[C@]1(C[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)CO)OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O	InChI=1S/C20H32O15/c1-3-4-32-19(17(28)29)5-9(22)14(27)16(34-19)12(25)8-33-20(18(30)31-2)6-10(23)13(26)15(35-20)11(24)7-21/h3,9-16,21-27H,1,4-8H2,2H3,(H,28,29)/t9-,10-,11-,12-,13-,14-,15-,16-,19-,20-/m1/s1	C20H32O15	(methyl 3-deoxy-alpha-D-manno-oct-2-ulopyranonosid)yl-(2->8)-(prop-2-en-1-yl 3-deoxy-alpha-D-manno-oct-2-ulopyranosid)onic acid	512.45910	allyl (6R)-3-deoxy-6-[(1R)-2-({(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-1-methyl-beta-L-erythro-hex-2-ulopyranonosyl}oxy)-1-hydroxyethyl]-beta-L-erythro-hex-2-ulopyranosidonic acid	Kdo-Me-(2->8)-Kdo allyl glycoside	LLIXJTAYHKDPLM-GSLZCSFCSA-N		chebi:25248	chebi:36244		cas	1192747-37-7;	;reaxys	19681946;	;formula	C20H32O15;	;pmid	19665108
chebi:5578				Gynocardin		OC[C@H]1O[C@@H](O[C@]2(C=C[C@H](O)[C@H]2O)C#N)[C@H](O)[C@@H](O)[C@@H]1O	C12H17NO8	Gynocardin	2-Cyclopentene-1-carbonitrile, 1-(beta-D-glucopyranosyloxy)-4,5-dihydroxy-,(1alpha,4alpha,5beta)-	HASDUOHKNMHNJA-GDLVSTOPSA-N	303.266	InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2/t5-,6+,7+,8-,9+,10+,11-,12+/m0/s1		chebi:23436		cas	14332-17-3;	;kegg	C08331;	;knapsack	C00001444;	;formula	C12H17NO8
chebi:16848		chebi:23351	chebi:14008	chebi:14010	chebi:3807		coenzyme gamma-F420-2		GEHSZWRGPHDXJO-NALJQGANSA-N	factor F420	F4202	F420	773.59260	coenzyme gamma-F420-2	N-{N-[O-(7,8-didemethyl-8-hydroxy-5-deazariboflavin phospho)-(S)-lactyl]-gamma-L-glutamyl}-L-glutamate	COENZYME F420	F420-2	InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1	C29H36N5O18P	C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O	N-(N-{O-[1-(8-hydroxy-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinolin-10-yl)-1-deoxy-D-ribityl-5-phospho]-(S)-lactyl}-gamma-L-glutamyl)-L-glutamic acid	Coenzyme F420				cas	64885-97-8;	;pdbechem	F42;	;kegg	C00876;	;formula	C29H36N5O18P;	;beilstein	878051;	;drugbank	DB03913;	;pmid	16585745	18252724	14593448	11888293
chebi:126825				LSM-38388		InChI=1S/C27H30N2O3S2/c30-20-25-27(23-14-12-22(13-15-23)11-10-21-7-2-1-3-8-21)24-19-28(16-4-5-17-29(24)25)34(31,32)26-9-6-18-33-26/h1-3,6-15,18,24-25,27,30H,4-5,16-17,19-20H2/t24-,25+,27+/m1/s1	DTWGTGRILLYOKN-OBDYRVMHSA-N	C1CCN2[C@H](CN(C1)S(=O)(=O)C3=CC=CS3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	494.672	C27H30N2O3S2				lincs	LSM-38388;	;formula	C27H30N2O3S2
chebi:104379				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CN=CC=C5	HCXQDEKJJPGAJR-LGVUCKNBSA-N	InChI=1S/C31H35N5O4S/c1-20-16-36(17-22-8-7-13-32-15-22)21(2)19-40-26-14-23(11-12-24(26)31(38)35(3)18-27(20)39-4)33-29(37)30-34-25-9-5-6-10-28(25)41-30/h5-15,20-21,27H,16-19H2,1-4H3,(H,33,37)/t20-,21-,27-/m1/s1	573.708	C31H35N5O4S		chebi:24995		lincs	LSM-15743;	;formula	C31H35N5O4S
chebi:106786				4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	OMPYFAIFRLVIFJ-INVAMZEASA-N	InChI=1S/C33H46F3N3O5/c1-23-19-39(24(2)22-40)32(42)28-18-27(37-31(41)15-16-33(34,35)36)13-14-29(28)44-25(3)10-8-9-17-43-30(23)21-38(4)20-26-11-6-5-7-12-26/h5-7,11-14,18,23-25,30,40H,8-10,15-17,19-22H2,1-4H3,(H,37,41)/t23-,24-,25+,30-/m0/s1	621.732	C33H46F3N3O5		chebi:24995		lincs	LSM-18141;	;formula	C33H46F3N3O5
chebi:101020				4-[3-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[(4-methyl-1-piperazinyl)-oxomethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]benzonitrile		CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)N5CCN(CC5)C	InChI=1S/C32H37N5O3S/c1-32(2,3)41(40)37-21-26-19-27(31(39)36-15-13-35(4)14-16-36)34-30(29(26)28(37)12-17-38)25-7-5-6-24(18-25)23-10-8-22(20-33)9-11-23/h5-11,18-19,28,38H,12-17,21H2,1-4H3/t28-,41-/m0/s1	C32H37N5O3S	571.735	QBIQCDDCSMFVTJ-VELXTTODSA-N		chebi:18379		lincs	LSM-12393;	;formula	C32H37N5O3S
chebi:79574				2,2-dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol		4-ethyl-3-(4-methoxyphenyl)-2,2-dimethyl-2H-1-benzopyran-7-ol	InChI=1S/C20H22O3/c1-5-16-17-11-8-14(21)12-18(17)23-20(2,3)19(16)13-6-9-15(22-4)10-7-13/h6-12,21H,5H2,1-4H3	310.38690	CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2cc(O)ccc12	4-ethyl-3-(4-methoxy-phenyl)-2,2-dimethyl-2H-chromen-7-ol	YHXWLHMIDZAYPE-UHFFFAOYSA-N	C20H22O3		chebi:25235		kegg	C15054;	;reaxys	1292561;	;formula	C20H22O3
chebi:90174				6-hydro-beta-NAD		6-HNAD	InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-2,4,7-8,10-11,13-16,20-21,29-32H,3,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	QVQHBKNZCMZBKP-NNYOXOHSSA-N	N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C(C=CC5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)O)(=O)O)[C@H]([C@H]3O)O	adenosine 5'-{3-[1-(3-carbamoyl-1,6-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}	6-hydro-beta-nicotinamide adenine dinucleotide	665.442	6-NADH	C21H29N7O14P2		chebi:13392	chebi:13389		reaxys	23703692;	;formula	C21H29N7O14P2
chebi:115135				N-[(4R,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		484.611	InChI=1S/C22H36N4O6S/c1-15-11-26(21(27)13-24(3)4)16(2)14-32-19-9-8-17(23-33(7,29)30)10-18(19)22(28)25(5)12-20(15)31-6/h8-10,15-16,20,23H,11-14H2,1-7H3/t15-,16+,20-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	BDXAOMRZMUOHST-YRNRMSPPSA-N	C22H36N4O6S		chebi:24995		lincs	LSM-26596;	;formula	C22H36N4O6S
chebi:82989				beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylicosasphingosine		beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyleicosasphingosine	beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylicosasphing-4-enine	beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyleicosasphing-4-enine	N-acyl-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-eicosasphing-4-enine	C33H60NO13R	CCCCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	LacCer(d20:1(4E))		chebi:63415		pmid	7861940;	;formula	C33H60NO13R
chebi:81215				Chrysantherol		C15H22O2	234.33400	IMIAOSAKRWYJIZ-UHFFFAOYSA-N	InChI=1S/C15H22O2/c1-9(2)11-5-7-14(4)8-6-12-10(3)15(14,16)13(11)17-12/h11-13,16H,1,3,5-8H2,2,4H3	CC(=C)C1CCC2(C)CCC3OC1C2(O)C3=C				kegg	C17609;	;formula	C15H22O2
chebi:79668				14-Hydroxyandrosta-1,4-diene-3,17-dione		C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@]1(O)CCC2=O	300.39210	C19H24O3	JPSFSZXAYMJGAK-BSWVEEBUSA-N	InChI=1S/C19H24O3/c1-17-8-5-13(20)11-12(17)3-4-15-14(17)6-9-18(2)16(21)7-10-19(15,18)22/h5,8,11,14-15,22H,3-4,6-7,9-10H2,1-2H3/t14-,15+,17-,18+,19+/m0/s1				kegg	C15150;	;formula	C19H24O3
chebi:100405				N-[(2R,4aS,12aS)-2-[2-(2,6-difluoroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide		487.497	C25H27F2N3O5	InChI=1S/C25H27F2N3O5/c1-3-22(31)28-14-7-10-20-16(11-14)25(33)30(2)19-9-8-15(35-21(19)13-34-20)12-23(32)29-24-17(26)5-4-6-18(24)27/h4-7,10-11,15,19,21H,3,8-9,12-13H2,1-2H3,(H,28,31)(H,29,32)/t15-,19+,21-/m1/s1	HLFXQWPRBSRVAN-MFMILTCTSA-N	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@@H](O3)CC(=O)NC4=C(C=CC=C4F)F)N(C2=O)C		chebi:13248		lincs	LSM-11780;	;formula	C25H27F2N3O5
chebi:76224				aromatic ketone		aryl ketones	aryl ketone	aromatic ketones		chebi:17087		
chebi:118197				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-2-methoxybenzenesulfonamide		441.544	C20H31N3O6S	InChI=1S/C20H31N3O6S/c1-22-9-11-23(12-10-22)20(25)13-15-7-8-16(18(14-24)29-15)21-30(26,27)19-6-4-3-5-17(19)28-2/h3-6,15-16,18,21,24H,7-14H2,1-2H3/t15-,16-,18-/m1/s1	CN1CCN(CC1)C(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3OC	BMWSYQFQMBOYKL-JFIYKMOQSA-N				lincs	LSM-29646;	;formula	C20H31N3O6S
chebi:109958				(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C29H34FN3O4	InChI=1S/C29H34FN3O4/c1-19-15-33(20(2)18-34)29(35)25-13-22(24-7-5-6-8-26(24)36-4)14-31-28(25)37-27(19)17-32(3)16-21-9-11-23(30)12-10-21/h5-14,19-20,27,34H,15-18H2,1-4H3/t19-,20-,27-/m0/s1	OEWYWQPTOLBINC-OSOCVKALSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)CC4=CC=C(C=C4)F)[C@@H](C)CO	507.597				lincs	LSM-21385;	;formula	C29H34FN3O4
chebi:20084				3-hydroxytetradecane-1,3-4-tricarboxylic acid		3-hydroxytetradecane-1,3-4-tricarboxylate		chebi:27093		kegg	C04529
chebi:128625				1-[(3R,9S,10R)-9-[[(3,5-dimethyl-4-isoxazolyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C	C31H49N5O8S	651.817	HFYAGWLQLDEQBZ-BUUPBASBSA-N	InChI=1S/C31H49N5O8S/c1-19(2)32-31(39)33-25-12-13-27-26(15-25)30(38)36(21(4)18-37)16-20(3)28(42-14-10-9-11-22(5)43-27)17-35(8)45(40,41)29-23(6)34-44-24(29)7/h12-13,15,19-22,28,37H,9-11,14,16-18H2,1-8H3,(H2,32,33,39)/t20-,21+,22-,28-/m1/s1		chebi:24995		lincs	LSM-40179;	;formula	C31H49N5O8S
chebi:113594				3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C34H43N5O5	InChI=1S/C34H43N5O5/c1-22-19-39(23(2)21-40)32(41)28-18-26(35-33(42)37-29-15-9-11-24-10-7-8-14-27(24)29)16-17-30(28)44-31(22)20-38(3)34(43)36-25-12-5-4-6-13-25/h7-11,14-18,22-23,25,31,40H,4-6,12-13,19-21H2,1-3H3,(H,36,43)(H2,35,37,42)/t22-,23+,31+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)C(=O)NC5CCCCC5)[C@H](C)CO	QXYCJPXUIIEYFH-INEJIFKHSA-N	601.737				lincs	LSM-25026;	;formula	C34H43N5O5
chebi:3702				Cinchonain 1a		452.411	LKCOZWLUAKSRQM-UMAWSMADSA-N	C24H20O9	O[C@@H]1Cc2c(O)cc3OC(=O)C[C@H](c4ccc(O)c(O)c4)c3c2O[C@@H]1c1ccc(O)c(O)c1	InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19-,23-/m1/s1	Cinchonain 1a				cas	85081-24-9;	;kegg	C10217;	;knapsack	C00002913;	;formula	C24H20O9
chebi:110888				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		593.781	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C	C29H47N5O6S	InChI=1S/C29H47N5O6S/c1-7-13-32(5)17-27-21(2)16-34(22(3)19-35)29(36)25-15-24(31-41(37,38)28-18-33(6)20-30-28)11-12-26(25)40-23(4)10-8-9-14-39-27/h11-12,15,18,20-23,27,31,35H,7-10,13-14,16-17,19H2,1-6H3/t21-,22-,23-,27-/m1/s1	IKHNOPCXKIAMPI-DVAKJLRASA-N		chebi:24995		lincs	LSM-22332;	;formula	C29H47N5O6S
chebi:87386				2-decanyl propionate		decan-2-yl propanoate	C13H26O2	CCCCCCCCC(C)OC(=O)CC	214.34430	InChI=1S/C13H26O2/c1-4-6-7-8-9-10-11-12(3)15-13(14)5-2/h12H,4-11H2,1-3H3	HJQHFVTZMYPNGS-UHFFFAOYSA-N		chebi:36243		formula	C13H26O2
chebi:130190				N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		UTVLUISVXZSARP-IAYPMUAMSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4	712.800	C38H47F3N4O6	InChI=1S/C38H47F3N4O6/c1-25-22-45(26(2)24-46)36(48)32-21-31(43-37(49)42-30-15-13-29(14-16-30)38(39,40)41)17-18-33(32)51-27(3)10-8-9-19-50-34(25)23-44(4)35(47)20-28-11-6-5-7-12-28/h5-7,11-18,21,25-27,34,46H,8-10,19-20,22-24H2,1-4H3,(H2,42,43,49)/t25-,26+,27+,34+/m1/s1		chebi:24995		lincs	LSM-41739;	;formula	C38H47F3N4O6
chebi:124280				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C21H31N5O5S/c1-14-10-26(15(2)12-27)21(28)8-16-7-17(5-6-18(16)31-19(14)9-22-3)24-32(29,30)20-11-25(4)13-23-20/h5-7,11,13-15,19,22,24,27H,8-10,12H2,1-4H3/t14-,15+,19-/m1/s1	CHBVISFKEYYRMC-ZRGWGRIASA-N	C21H31N5O5S	465.568		chebi:35358		lincs	LSM-35722;	;formula	C21H31N5O5S
chebi:76610				omega-hydroxytetracosanoate		24-hydroxylignocerate	24-hydroxytetracosanoate	383.62820	C24H47O3	InChI=1S/C24H48O3/c25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24(26)27/h25H,1-23H2,(H,26,27)/p-1	omega-hydroxytetracosanoate	OCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O	24-OH-C24:0(1-)	OVBKVWSHXDCSTK-UHFFFAOYSA-M	omega-hydroxylignocerate		chebi:76307	chebi:58950		formula	C24H47O3
chebi:87091				8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid zwitterion		8-azaniumyl-3,8-dideoxy-alpha-D-manno-oct-2-ulopyranosonate	[NH3+]C[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O	InChI=1S/C8H15NO7/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,10-12,15H,1-2,9H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1	C8H15NO7	Kdo8N	8-amino-3,8-dideoxy-alpha-D-manno-octulosonate	237.20720	GOPKKCUKKPELKY-HXUQBWEZSA-N				formula	C8H15NO7
chebi:123870				N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		C31H45N3O7S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	VOOFHSDUWYITSP-CMSZEEODSA-N	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-42(5,38)39)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)30(36)17-25-12-7-6-8-13-25/h6-8,12-15,18,22-24,29,32,35H,9-11,16-17,19-21H2,1-5H3/t22-,23+,24+,29+/m0/s1	603.772		chebi:24995		lincs	LSM-35312;	;formula	C31H45N3O7S
chebi:117504				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		InChI=1S/C19H26N2O6/c1-21(2)18(24)8-12-7-14-13-6-11(20-17(23)10-25-3)4-5-15(13)27-19(14)16(9-22)26-12/h4-6,12,14,16,19,22H,7-10H2,1-3H3,(H,20,23)/t12-,14-,16+,19+/m1/s1	C19H26N2O6	YUNRHRZDARIPJN-FYHWNKSOSA-N	CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)COC	378.420				lincs	LSM-28953;	;formula	C19H26N2O6
chebi:88751				Benzeneacetamide-4-O-sulphate		InChI=1S/C8H9NO5S/c9-8(10)5-6-1-3-7(4-2-6)14-15(11,12)13/h1-4H,5H2,(H2,9,10)(H,11,12,13)	231.227	[4-(carbamoylmethyl)phenyl]oxidanesulfonic acid	C1(=CC=C(C=C1)OS(=O)(=O)O)CC(N)=O	XPBXOWYWJUBGMF-UHFFFAOYSA-N	C8H9NO5S		chebi:26819		hmdb	HMDB59994;	;pmid	22827565;	;formula	C8H9NO5S
chebi:122026				LSM-33469		KVSGZSXXXFPIHU-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=C(N2CC3=CC(=C(C=C3)Cl)Cl)O)[NH2+][O-]	InChI=1S/C15H12Cl2N2O2/c16-11-6-5-9(7-12(11)17)8-19-13-4-2-1-3-10(13)14(18-21)15(19)20/h1-7,20H,8,18H2	C15H12Cl2N2O2	323.174				lincs	LSM-33469;	;formula	C15H12Cl2N2O2
chebi:21695		chebi:34868		N-cyclopropylammelide		N-cyclopropylammelide	C6H8N4O2	BLNVGTGPKHCQME-UHFFFAOYSA-N	Oc1nc(O)nc(NC2CC2)n1	2,4-Dihydroxy-6-(cyclopropylamino)-1,3,5-triazine	6-(cyclopropylamino)-1,3,5-triazine-2,4-diol	InChI=1S/C6H8N4O2/c11-5-8-4(7-3-1-2-3)9-6(12)10-5/h3H,1-2H2,(H3,7,8,9,10,11,12)	168.15330				um-bbd_compid	c0762;	;kegg	C14149;	;formula	C6H8N4O2
chebi:51681				dimethoxybenzene		dimethoxybenzenes		chebi:51683		formula	
chebi:67269				cyclo(L-leucyl-L-leucyl)		Cycloleucylleucine	Cyclo-leu-leu	CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O	cyclo-(L-Leu-L-Leu)	(3S,6S)-3,6-diisobutylpiperazine-2,5-dione	cyclodi-L-leucine	226.31530	XWYXUMDVQIOAPR-UWVGGRQHSA-N	cyclo(Leu-Leu)	(3S)-cis-3,6-diisobutylpiperazine-2,5-dione	InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)/t9-,10-/m0/s1	cyclo-(L-leucyl-L-leucine)	cyclo(L-leucyl-L-leucyl)	C12H22N2O2	cyclo(L-leucyl-L-leucine)	cyclo-(L-Leu)2		chebi:65061		cas	952-45-4;	;patent	US2009264616	WO2007122446	EP2021357;	;pmid	16492015	17944538	20690619;	;formula	C12H22N2O2;	;reaxys	84535
chebi:37189				hexafluorosilicate(2-)		OHORFAFFMDIQRR-UHFFFAOYSA-N	hexafluoridosilicate(IV)	hexafluoridosilicate(2-)	InChI=1S/F6Si/c1-7(2,3,4,5)6/q-2	silicon hexafluoride ion	hexafluorosilicate(2-) ion	[SiF6](2-)	F6Si	142.07592	hexafluorosilicate(2-)	F[Si--](F)(F)(F)(F)F	SiF6(2-)	hexafluorosilicate				cas	17084-08-1;	;gmelin	26549;	;formula	F6Si;	;molbase	1055
chebi:89579				PC(18:2(9Z,12Z)/20:4(8Z,11Z,14Z,17Z))		PC(18:2/20:4)	1-Linoleoyl-2-eicsoate	1-Linoleoyl-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine	Lecithin	InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-22,24-25,27,44H,6-7,9,11-13,18-19,23,26,28-43H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,24-21-,27-25-/t44-/m1/s1	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(38:6)	PC aa C38:6	GPCho(18:2w6/20:4w3)	GPCho(18:2/20:4)	806.105	GPCho(18:2n6/20:4n3)	Phosphatidylcholine(18:2w6/20:4w3)	C46H80NO8P	RUHBZJXWUDKAMZ-XXAGCNFXSA-N	PC(18:2n6/20:4n3)	PC(18:2w6/20:4w3)	(2-{[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(38:6)	1-Linoleoyl-2-eicsoic acid	GPCho(38:6)	Phosphatidylcholine(18:2/20:4)	Phosphatidylcholine(18:2n6/20:4n3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08148;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H80NO8P;	;pmid	24023812
chebi:78448				cis-8-heptadecenoic acid		17:1(8Z)	cis-heptadec-8-enoic acid	InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h9-10H,2-8,11-16H2,1H3,(H,18,19)/b10-9-	C17H32O2	(8Z)-heptadecenoic acid	CCCCCCCC\\C=C/CCCCCCC(O)=O	8Z-heptadecenoic acid	ZBIGLIMGCLJKHN-KTKRTIGZSA-N	(8Z)-heptadec-8-enoic acid	C17:1n-9	268.43480		chebi:59202	chebi:36001		reaxys	1870964;	;formula	C17H32O2;	;lipid_maps_instance	LMFA01030288
chebi:95678				N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		529.650	LMGISOPGJGQDCH-UMEGOILYSA-N	C27H35N3O6S	CCCC#CC1=CC2=C(N=C1)O[C@@H]([C@@H](CN(C2=O)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC(=C3)OC	InChI=1S/C27H35N3O6S/c1-6-7-8-10-21-13-24-26(28-15-21)36-25(19(2)16-30(27(24)32)20(3)18-31)17-29(4)37(33,34)23-12-9-11-22(14-23)35-5/h9,11-15,19-20,25,31H,6-7,16-18H2,1-5H3/t19-,20-,25-/m1/s1		chebi:35358		lincs	LSM-7057;	;formula	C27H35N3O6S
chebi:2535				alangicine		Alangicine	7',10,11-trimethoxy-1',2'-didehydroemetan-6',9-diol	C28H36N2O5	(2R,3R,11bS)-3-ethyl-2-(6-hydroxy-7-methoxy-3,4-dihydroisoquinolin-1-ylmethyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-8-ol	[H][C@]1(CC2=NCCc3cc(O)c(OC)cc23)C[C@]2([H])N(CCc3c(O)c(OC)c(OC)cc23)C[C@@H]1CC	480.59592	InChI=1S/C28H36N2O5/c1-5-16-15-30-9-7-19-21(14-26(34-3)28(35-4)27(19)32)23(30)11-18(16)10-22-20-13-25(33-2)24(31)12-17(20)6-8-29-22/h12-14,16,18,23,31-32H,5-11,15H2,1-4H3/t16-,18-,23-/m0/s1	RVJBPTBCDSPZDC-CEXJFXJFSA-N		chebi:35618		cas	16531-04-7;	;kegg	C09327;	;knapsack	C00001795;	;reaxys	905503;	;formula	C28H36N2O5
chebi:110098				N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpropanamide		InChI=1S/C23H33N3O4/c1-7-21(28)25(6)13-20-16(4)12-26(17(5)14-27)23(29)19-10-18(9-8-15(2)3)11-24-22(19)30-20/h10-11,15-17,20,27H,7,12-14H2,1-6H3/t16-,17+,20+/m1/s1	C23H33N3O4	CCC(=O)N(C)C[C@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CC(C)C)[C@@H](C)CO)C	415.527	YINCXXWYKWHBGE-UWVAXJGDSA-N		chebi:35618		lincs	LSM-21525;	;formula	C23H33N3O4
chebi:127706				(6S,7S,8S)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		393.275	C1CC(C1)C(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br	InChI=1S/C18H21BrN2O3/c19-13-6-4-11(5-7-13)17-14-8-20(18(24)12-2-1-3-12)9-16(23)21(14)15(17)10-22/h4-7,12,14-15,17,22H,1-3,8-10H2/t14-,15-,17+/m1/s1	C18H21BrN2O3	UUBPIIFPPMSEHX-INMHGKMJSA-N				lincs	LSM-39263;	;formula	C18H21BrN2O3
chebi:101088				LSM-12459		JUBZNFCZFZOAAP-YTFNCPKPSA-N	486.517	C1[C@@H]2[C@H]([C@@H](N([C@@H]2C3=CC=C(C(=O)N31)C=CC4=CC=CC=C4)CC5=CC6=C(C=C5)OCO6)C(=O)O)CO	C28H26N2O6	InChI=1S/C28H26N2O6/c31-15-21-20-14-29-22(10-9-19(27(29)32)8-6-17-4-2-1-3-5-17)25(20)30(26(21)28(33)34)13-18-7-11-23-24(12-18)36-16-35-23/h1-12,20-21,25-26,31H,13-16H2,(H,33,34)/t20-,21-,25+,26-/m1/s1		chebi:16733		lincs	LSM-12459;	;formula	C28H26N2O6
chebi:61811				6-(O-phosphocholine)oxyhexanoic acid betaine		5-carboxypentyl 2-(trimethylazaniumyl)ethyl phosphate	C11H24NO6P	InChI=1S/C11H24NO6P/c1-12(2,3)8-10-18-19(15,16)17-9-6-4-5-7-11(13)14/h4-10H2,1-3H3,(H-,13,14,15,16)	297.28510	C[N+](C)(C)CCOP([O-])(=O)OCCCCCC(O)=O	6-(phosphocholine)oxycaproic acid	5-carboxypentyl 2-(trimethylammonio)ethyl phosphate	QOEUIJHOOHSYPA-UHFFFAOYSA-N	6-(O-phosphorylcholine)hydroxyhexanoic acid		chebi:36700		pmid	9184912;	;formula	C11H24NO6P
chebi:88646				PI(18:1(9Z)/20:1(11Z))		891.161	Phosphatidylinositol(18:1n9/20:1n9)	InChI=1S/C47H87O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21,39,42-47,50-54H,3-16,20,22-38H2,1-2H3,(H,55,56)/b19-17-,21-18-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	1-Oleoyl-2-eicosenoyl-sn-glycero-3-phosphoinositol	PI(38:2)	PI(18:1n9/20:1n9)	C47H87O13P	PIno(18:1n9/20:1n9)	PI(18:1/20:1)	Phosphatidylinositol(38:2)	PIno(18:1/20:1)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])(O)=O	PIno(38:2)	1-(9Z-Octadecenoyl)-2-(11-eicosenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PI(18:1w9/20:1w9)	PIno(18:1w9/20:1w9)	Phosphatidylinositol(18:1/20:1)	Phosphatidylinositol(18:1w9/20:1w9)	UUZAEHIJWDBCIA-KIRWWLEESA-N	[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09841;	;metacyc	Phosphatidylinositols;	;formula	C47H87O13P;	;pmid	20671299
chebi:128835				1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-1-propanone		360.450	CCC(=O)N1CC[C@H]2[C@@H]1C3=C(C=CC(=C3)C#CC4=CC=CC=C4)N[C@H]2CO	C23H24N2O2	IFUKARKVVLQZDE-RZFNWQHOSA-N	InChI=1S/C23H24N2O2/c1-2-22(27)25-13-12-18-21(15-26)24-20-11-10-17(14-19(20)23(18)25)9-8-16-6-4-3-5-7-16/h3-7,10-11,14,18,21,23-24,26H,2,12-13,15H2,1H3/t18-,21+,23-/m1/s1				lincs	LSM-40387;	;formula	C23H24N2O2
chebi:96457				4-fluoro-N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		592.702	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	NAXOUWLFRBOFLI-SEXOINJZSA-N	C28H33FN2O7S2	InChI=1S/C28H33FN2O7S2/c1-19-16-31(20(2)18-32)40(35,36)28-14-9-21(24-7-5-6-8-25(24)37-4)15-26(28)38-27(19)17-30(3)39(33,34)23-12-10-22(29)11-13-23/h5-15,19-20,27,32H,16-18H2,1-4H3/t19-,20-,27-/m1/s1		chebi:35358		lincs	LSM-7836;	;formula	C28H33FN2O7S2
chebi:84095				2,6-dimethylheptanoyl carnitine		3-[(2,6-dimethylheptanoyl)oxy]-4-(trimethylammonio)butanoate	CC(C)CCCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C	3-[(2,6-dimethylheptanoyl)oxy]-4-(trimethylazaniumyl)butanoate	QBYXBONNCVATNQ-UHFFFAOYSA-N	301.42160	InChI=1S/C16H31NO4/c1-12(2)8-7-9-13(3)16(20)21-14(10-15(18)19)11-17(4,5)6/h12-14H,7-11H2,1-6H3	C16H31NO4		chebi:33308	chebi:17387		hmdb	HMDB06320;	;pmid	17508264;	;formula	C16H31NO4
chebi:27258				uroporphyrinogen		uroporphyrinogens	C40H44N4O16		chebi:51705		formula	C40H44N4O16
chebi:101626				2-[[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxobutylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid		InChI=1S/C29H39N3O6/c1-6-9-27(33)30-22-12-13-25-24(14-22)28(34)31(4)17-26(37-5)19(2)15-32(20(3)18-38-25)16-21-10-7-8-11-23(21)29(35)36/h7-8,10-14,19-20,26H,6,9,15-18H2,1-5H3,(H,30,33)(H,35,36)/t19-,20-,26-/m1/s1	CYLUOSZFPYOXRH-XMERXJNXSA-N	525.638	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3C(=O)O)C	C29H39N3O6		chebi:24995		lincs	LSM-12989;	;formula	C29H39N3O6
chebi:34456				5-Hydroxybenzo[a]pyrene		InChI=1S/C20H12O/c21-18-11-14-6-3-5-12-8-9-16-15-7-2-1-4-13(15)10-17(18)20(16)19(12)14/h1-11,21H	ZQOKZAPJXRMEJW-UHFFFAOYSA-N	C20H12O	5-Hydroxybenzo[a]pyrene	Oc1cc2cccc3ccc4c5ccccc5cc1c4c23	268.309				cas	24027-84-7;	;kegg	C14559;	;formula	C20H12O
chebi:64674				1,2-diacyl-sn-glycero-3-phosphoethanolamine		(2R)-1,2-diacylglycero-3-phosphoethanolamine	C7H12NO8PR2	NCCOP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O		chebi:16038		formula	C7H12NO8PR2
chebi:115990				1-(3-fluorophenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C	472.553	IAEXBJMXVKONHW-HKARXFIJSA-N	InChI=1S/C25H33FN4O4/c1-16-13-29(3)17(2)15-34-22-12-20(28-25(32)27-19-8-6-7-18(26)11-19)9-10-21(22)24(31)30(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17-,23+/m0/s1	C25H33FN4O4		chebi:24995		lincs	LSM-27446;	;formula	C25H33FN4O4
chebi:102437				N-[(2R,3S)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-2-fluoro-N-methylbenzamide		CZAUCXDPQANXEN-SPEDKVCISA-N	466.568	InChI=1S/C23H31FN2O5S/c1-17(14-26(18(2)16-27)32(29,30)19-10-6-5-7-11-19)22(31-4)15-25(3)23(28)20-12-8-9-13-21(20)24/h5-13,17-18,22,27H,14-16H2,1-4H3/t17-,18-,22-/m0/s1	C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@H](CN(C)C(=O)C2=CC=CC=C2F)OC	C23H31FN2O5S		chebi:35358		lincs	LSM-13788;	;formula	C23H31FN2O5S
chebi:82615				diminazene diaceturate		4,4'-(diazoamino)dibenzamidine diaceturate	InChI=1S/C14H15N7.2C4H7NO3/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18;2*1-3(6)5-2-4(7)8/h1-8H,(H3,15,16)(H3,17,18)(H,19,20);2*2H2,1H3,(H,5,6)(H,7,8)	CC(=O)NCC(O)=O.CC(=O)NCC(O)=O.NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1	Bevenil	OKQSSSVVBOUMNZ-UHFFFAOYSA-N	Beronal	1,3-bis(4-guanylphenyl)triazene diaceturate	Ganaseg	C22H29N9O6	1,3-bis(p-amidinophenyl)triazene bis(N-acetylglycinate)	515.52240	diminazene bis(N-acetylglycinate)	Ganasag	Berenil	4,4'-diamidinodiazoaminobenzene diaceturate	di-(4-amidinophenyl)-triazine-(N-1,3)-diaceturate	diminazene aceturate	(triaz-1-ene-1,3-diyldi-4,1-phenylene)bis(iminomethanaminium) bis(acetamidoacetate)				pdbechem	BRN;	;formula	C22H29N9O6;	;drugbank	DB03608;	;cas	908-54-3;	;patent	US2838485;	;pmid	24893117	7902657	23959549	24476993	8086477	23665493;	;reaxys	3841323
chebi:52065				methicillin sodium		Methicillin sodium anhydrous	402.39700	C17H19N2O6S.Na	[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C([O-])=O	Dimocillin sodium	C17H19N2NaO6S	sodium 6beta-(2,6-dimethoxybenzamido)penicillanate	sodium 6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylate	Meticillin sodium salt	sodium (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	MGFZNWDWOKASQZ-UMLIZJHQSA-M	InChI=1S/C17H20N2O6S.Na/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);/q;+1/p-1/t11-,12+,15-;/m1./s1	Meticillin sodium				cas	132-92-3;	;patent	US2951839;	;beilstein	4778015;	;formula	C17H19N2NaO6S	C17H19N2O6S.Na
chebi:104797				1-(4-fluorophenyl)-3-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		QNMRQELCDYNENZ-GRWWNZOSSA-N	C29H41FN4O5	InChI=1S/C29H41FN4O5/c1-19-17-34(20(2)18-35)28(36)25-15-24(33-29(37)32-23-10-8-22(30)9-11-23)12-13-26(25)39-21(3)7-5-6-14-38-27(19)16-31-4/h8-13,15,19-21,27,31,35H,5-7,14,16-18H2,1-4H3,(H2,32,33,37)/t19-,20-,21+,27-/m0/s1	544.659	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-16160;	;formula	C29H41FN4O5
chebi:70081				(+)-aR,11S-Myricanol		COc1c(O)c2CCCC[C@H](O)CCc3ccc(O)c(c3)-c(c2)c1OC	358.42810	SBGBAZQAEOWGFT-HNNXBMFYSA-N	C21H26O5	(9S)-16,17-Dimethoxytricyclo[12.3.1.1(2,6)]nonadeca1(18),2(19),3,5,14,16-hexaene-3,9,15-triol	InChI=1S/C21H26O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,15,22-24H,3-7,9H2,1-2H3/t15-/m0/s1				pmid	21141876;	;formula	C21H26O5
chebi:75318				petunidin		InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1	AFOLOMGWVXKIQL-UHFFFAOYSA-O	COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O	Pt	2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium	317.27020	2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium	C16H13O7	Petunidin chloride	3,3',4',5,7-pentahydroxy-5'-methoxyflavylium	petunidol		chebi:16366		wikipedia	Petunidin;	;kegg	C08727;	;formula	C16H13O7;	;lipid_maps_instance	LMPK12010005;	;cas	1429-30-7;	;reaxys	3914715;	;metacyc	CPD-15003;	;pmid	24506267	24363205	24689289	23993625	24483298
chebi:121352				1-[1-[(4-hydroxy-1-piperidinyl)-oxomethyl]cyclohexyl]-3-(2-methoxyphenyl)urea		ZVNOPWORKUQDMY-UHFFFAOYSA-N	375.463	C20H29N3O4	COC1=CC=CC=C1NC(=O)NC2(CCCCC2)C(=O)N3CCC(CC3)O	InChI=1S/C20H29N3O4/c1-27-17-8-4-3-7-16(17)21-19(26)22-20(11-5-2-6-12-20)18(25)23-13-9-15(24)10-14-23/h3-4,7-8,15,24H,2,5-6,9-14H2,1H3,(H2,21,22,26)		chebi:51569		lincs	LSM-32795;	;formula	C20H29N3O4
chebi:100115				LSM-11494		560.728	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4CCCCC4)C5=CC=CC=C5N2C)[C@H](C)CO	INXMEFHWZGRULI-VDWGHMIBSA-N	C33H44N4O4	InChI=1S/C33H44N4O4/c1-22-18-37(23(2)20-38)32(39)31-30(27-16-10-11-17-28(27)36(31)4)26-15-9-8-12-24(26)21-41-29(22)19-35(3)33(40)34-25-13-6-5-7-14-25/h8-12,15-17,22-23,25,29,38H,5-7,13-14,18-21H2,1-4H3,(H,34,40)/t22-,23-,29-/m1/s1		chebi:46867		lincs	LSM-11494;	;formula	C33H44N4O4
chebi:75200				phosphatidylglycerol 36:2(1-)		PG(36:2)	OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PG 36:2	C42H78O10P	phosphatidylglycerol(36:2)		chebi:64716		formula	C42H78O10P
chebi:131997				N-(4-\{[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl\}phenyl)acetamide		N-[4-[[2-(2-benzothiazolyl)-1-piperidinyl]sulfonyl]phenyl]acetamide	C20H21N3O3S2	C1(=CC=C(C=C1)NC(=O)C)S(=O)(N2C(CCCC2)C3=NC=4C=CC=CC4S3)=O	415.532	N-{4-[2-(1,3-benzothiazol-2-yl)piperidine-1-sulfonyl]phenyl}acetamide	FFQDLQUGGMXGIS-UHFFFAOYSA-N	InChI=1S/C20H21N3O3S2/c1-14(24)21-15-9-11-16(12-10-15)28(25,26)23-13-5-4-7-18(23)20-22-17-6-2-3-8-19(17)27-20/h2-3,6,8-12,18H,4-5,7,13H2,1H3,(H,21,24)		chebi:35358		pmid	26442911;	;formula	C20H21N3O3S2
chebi:36708				1H-imidazo[4,5-c]quinoline		c1ccc2c(c1)ncc1nc[nH]c21	169.18280	InChI=1S/C10H7N3/c1-2-4-8-7(3-1)10-9(5-11-8)12-6-13-10/h1-6H,(H,12,13)	ITIRVXDSMXFTPW-UHFFFAOYSA-N	1H-imidazo[4,5-c]quinoline	C10H7N3				formula	C10H7N3
chebi:127922				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		C27H32Cl2F3N3O4	WYNCONGFJQZCFS-HOZJOUCCSA-N	InChI=1S/C27H32Cl2F3N3O4/c1-16-12-35(17(2)15-36)26(38)20-11-19(33-25(37)8-9-27(30,31)32)5-7-23(20)39-24(16)14-34(3)13-18-4-6-21(28)22(29)10-18/h4-7,10-11,16-17,24,36H,8-9,12-15H2,1-3H3,(H,33,37)/t16-,17-,24-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	590.463		chebi:23697		lincs	LSM-39478;	;formula	C27H32Cl2F3N3O4
chebi:38394				11-octadecynoic acid		octadec-11-ynoic acid	11-Octadecynsaeure	Octadec-11-insaeure	11-Octadecinsaeure	C18H32O2	Heptadecin-(10)-carbonsaeure	11-octadecynoic acid	11-ODYA	11-ODA	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-6,9-17H2,1H3,(H,19,20)	CCCCCCC#CCCCCCCCCCC(O)=O	GDRONPBCNLMFBT-UHFFFAOYSA-N	280.44548	Delta(11)-octadecynoic acid	Octadec-11-incarbonsaeure		chebi:36034		cas	19220-40-7;	;reaxys	1786641;	;formula	C18H32O2;	;lipid_maps_instance	LMFA01030569
chebi:133742				17-hydroxypregnenolone 3-sulfate(1-)		17-hydroxy-20-oxopregn-5-en-3beta-yl sulfate	C21H31O6S	InChI=1S/C21H32O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23H,5-12H2,1-3H3,(H,24,25,26)/p-1/t15-,16+,17-,18-,19-,20-,21-/m0/s1	411.534	OMOKWYAQVYBHMG-TVWVXWENSA-M	C1[C@@]2([C@]3(CC[C@]4(C)[C@](CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS([O-])(=O)=O)[H])[H])(C(C)=O)O)[H])C	17alpha-hydroxypregnenolone sulfate(1-)	17-hydroxypregnenolone sulfate(1-)	17-hydroxy-pregnenolone sulfate(1-)	(3beta)-17-hydroxy-20-oxopregn-5-en-3-yl sulfate		chebi:59696		formula	C21H31O6S
chebi:231086				Octadec-9-enoic acid anion				chebi:57560		
chebi:98320				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-methoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		C35H36N4O4S	NEVKZQRLDPRUMB-JCFUSDQVSA-N	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCC5=CC=C(C=C5)OC	608.752	InChI=1S/C35H36N4O4S/c1-35(2,3)44(42)39-22-28-19-30(34(41)37-21-23-11-13-29(43-4)14-12-23)38-33(32(28)31(39)15-16-40)27-10-6-9-26(18-27)25-8-5-7-24(17-25)20-36/h5-14,17-19,31,40H,15-16,21-22H2,1-4H3,(H,37,41)/t31-,44-/m0/s1		chebi:18379		lincs	LSM-9699;	;formula	C35H36N4O4S
chebi:107872				1-benzimidazolyl-[2-(4-methoxyphenyl)-4-quinolinyl]methanone		InChI=1S/C24H17N3O2/c1-29-17-12-10-16(11-13-17)22-14-19(18-6-2-3-7-20(18)26-22)24(28)27-15-25-21-8-4-5-9-23(21)27/h2-15H,1H3	C24H17N3O2	SJYBRNSXRKIGBZ-UHFFFAOYSA-N	COC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4C=NC5=CC=CC=C54	379.412				lincs	LSM-19249;	;formula	C24H17N3O2
chebi:98147				N-[(2S,4aS,12aS)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]methanesulfonamide		C21H29N3O7S	VPEDYPFQYJVQKE-VDZJLULYSA-N	InChI=1S/C21H29N3O7S/c1-23-17-5-4-15(12-20(25)24-7-9-29-10-8-24)31-19(17)13-30-18-6-3-14(22-32(2,27)28)11-16(18)21(23)26/h3,6,11,15,17,19,22H,4-5,7-10,12-13H2,1-2H3/t15-,17-,19+/m0/s1	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)N4CCOCC4	467.538		chebi:35358		lincs	LSM-9526;	;formula	C21H29N3O7S
chebi:116755				3-methoxy-N-[4-methyl-2-(4-morpholinyl)-6-quinolinyl]benzamide		BAZRAAMGZKIEJC-UHFFFAOYSA-N	377.437	InChI=1S/C22H23N3O3/c1-15-12-21(25-8-10-28-11-9-25)24-20-7-6-17(14-19(15)20)23-22(26)16-4-3-5-18(13-16)27-2/h3-7,12-14H,8-11H2,1-2H3,(H,23,26)	C22H23N3O3	CC1=CC(=NC2=C1C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)N4CCOCC4				lincs	LSM-28207;	;formula	C22H23N3O3
chebi:119030				N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]ethyl]-4-oxanecarboxamide		DMROSRCUXVWXJU-BZUAXINKSA-N	371.472	C18H33N3O5	InChI=1S/C18H33N3O5/c1-12(2)20-18(24)21-15-4-3-14(26-16(15)11-22)5-8-19-17(23)13-6-9-25-10-7-13/h12-16,22H,3-11H2,1-2H3,(H,19,23)(H2,20,21,24)/t14-,15-,16-/m1/s1	CC(C)NC(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CCNC(=O)C2CCOCC2				lincs	LSM-30479;	;formula	C18H33N3O5
chebi:122282				N-[(2S,3R,6S)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-fluorobenzamide		InChI=1S/C20H30FN3O4/c1-24(2)11-5-10-22-19(26)12-14-8-9-17(18(13-25)28-14)23-20(27)15-6-3-4-7-16(15)21/h3-4,6-7,14,17-18,25H,5,8-13H2,1-2H3,(H,22,26)(H,23,27)/t14-,17+,18+/m0/s1	C20H30FN3O4	CN(C)CCCNC(=O)C[C@@H]1CC[C@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2F	395.469	RNBICINZPSPKFD-BMGDILEWSA-N				lincs	LSM-33725;	;formula	C20H30FN3O4
chebi:82865				isoconazole		1-(2,4-Dichloro-beta-((2,6-dichlorobenzyl)oxy)phenethyl)imidazole	(RS)-isoconazole	isoconazole	isoconazol	416.12900	(+-)-isoconazole	isoconazolum	C18H14Cl4N2O	rac-isoconazole	racemic isoconazole	rac-1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole				wikipedia	Isoconazole;	;kegg	D04624;	;formula	C18H14Cl4N2O;	;cas	27523-40-6;	;pmid	23574023	23574026	23574021	23563768	3043949	3910548	460303	3606700	23574025	3537934	470977	582987	23135097	21391489	23574019	23574020	22285524	23574022;	;reaxys	6442235
chebi:100763				N-cyclohexyl-2-[(2R,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		C1CCC(CC1)NC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	C20H27FN2O5S	VZTWMEPVNSFWIB-WDSOQIARSA-N	InChI=1S/C20H27FN2O5S/c21-14-6-9-17(10-7-14)29(26,27)23-18-11-8-16(28-19(18)13-24)12-20(25)22-15-4-2-1-3-5-15/h6-11,15-16,18-19,23-24H,1-5,12-13H2,(H,22,25)/t16-,18-,19-/m0/s1	426.504		chebi:35358		lincs	LSM-12137;	;formula	C20H27FN2O5S
chebi:5720				himbacine		(3S,3aR,4R,4aS,8aR,9aS)-4-{(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl}-3-methyldecahydronaphtho[2,3-c]furan-1(3H)-one	C22H35NO2	FMPNFDSPHNUFOS-LPJDIUFZSA-N	C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\\C=C\\[C@H]3CCC[C@H](C)N3C)[C@@H]12	InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1	(+)-himbacine	345.51880		chebi:37581		wikipedia	Himbacine;	;kegg	C10598;	;formula	C22H35NO2;	;cas	6879-74-9;	;pmid	20385108	22405832	15704900	24695732	21885618;	;knapsack	C00002343;	;reaxys	4734384
chebi:50461				2,4-diphenylfuran		2,4-diphenylfuran	220.266	C16H12O	InChI=1S/C16H12O/c1-3-7-13(8-4-1)15-11-16(17-12-15)14-9-5-2-6-10-14/h1-12H	C=1C=CC=CC1C2=COC(=C2)C3=CC=CC=C3	UQJDIUAEJBVXMV-UHFFFAOYSA-N		chebi:50457		beilstein	8110;	;formula	C16H12O
chebi:28438		chebi:1513	chebi:20032		3-Hydroxy-1-indanone		InChI=1S/C9H8O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4,8,10H,5H2	UOBZGMJWBBQSLX-UHFFFAOYSA-N	148.159	3-hydroxy-1-indanone	3-Hydroxy-1-indanone	C9H8O2	OC1CC(=O)c2ccccc12		chebi:24789		cas	26976-59-0;	;um-bbd_compid	c0396;	;kegg	C07720;	;formula	C9H8O2
chebi:118156				N-[2-[(2S,5R,6S)-5-acetamido-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide		GIRVAELHWNMQPN-YNEHKIRRSA-N	284.352	InChI=1S/C14H24N2O4/c1-9(18)16-12-5-4-11(20-13(12)8-17)6-7-15-14(19)10-2-3-10/h10-13,17H,2-8H2,1H3,(H,15,19)(H,16,18)/t11-,12+,13+/m0/s1	CC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CCNC(=O)C2CC2	C14H24N2O4				lincs	LSM-29605;	;formula	C14H24N2O4
chebi:59553				(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid		885.56120	CCCCCCCCCCCCCCCCCC\\C=C/CCCCCCCC\\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(O)=O	C60H116O3	InChI=1S/C60H116O3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-53-55-57-59(61)58(60(62)63)56-54-52-10-8-6-4-2/h24-25,34-35,58-59,61H,3-23,26-33,36-57H2,1-2H3,(H,62,63)/b25-24-,35-34-/t58-,59-/m1/s1	(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid	ICBYOMZTPOFWIV-QJDRYTGRSA-N		chebi:25438		formula	C60H116O3
chebi:106715				1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)OC[C@@H]1C)C)OC)C	XAICKZHKLVEFIU-YDIMBITNSA-N	496.600	InChI=1S/C27H36N4O5/c1-6-25(32)31-15-18(2)24(35-5)16-30(4)26(33)22-13-12-21(14-23(22)36-17-19(31)3)29-27(34)28-20-10-8-7-9-11-20/h7-14,18-19,24H,6,15-17H2,1-5H3,(H2,28,29,34)/t18-,19+,24-/m1/s1	C27H36N4O5		chebi:24995		lincs	LSM-18072;	;formula	C27H36N4O5
chebi:102104				N-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	497.584	InChI=1S/C27H35N3O6/c1-17-14-30(19(3)31)18(2)16-36-24-13-20(28-26(32)21-9-7-8-10-23(21)34-5)11-12-22(24)27(33)29(4)15-25(17)35-6/h7-13,17-18,25H,14-16H2,1-6H3,(H,28,32)/t17-,18+,25-/m0/s1	NNPXJSNOAUXSRD-ATLLOTDBSA-N	C27H35N3O6		chebi:24995		lincs	LSM-13464;	;formula	C27H35N3O6
chebi:130377				1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(phenylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-methoxyethanone		MGHMIPQLSFYHQM-DYXWJJEUSA-N	COCC(=O)N1C[C@@H]2[C@@H]([C@@H](N2CC3=CC=CC=C3)CO)C4=CC=CC=C41	InChI=1S/C21H24N2O3/c1-26-14-20(25)23-12-18-21(16-9-5-6-10-17(16)23)19(13-24)22(18)11-15-7-3-2-4-8-15/h2-10,18-19,21,24H,11-14H2,1H3/t18-,19+,21+/m1/s1	C21H24N2O3	352.428				lincs	LSM-41926;	;formula	C21H24N2O3
chebi:133712				5alpha-pregnane-3beta,20beta-diol monosulfate(1-)		5alpha-pregnane-3beta,20beta-diol monosulfate anion		chebi:59696		
chebi:28379		chebi:18656	chebi:316		(R)-3-methyl-2-oxovaleric acid		(3R)-2-oxo-3-methyl-n-valeric acid	alpha-oxo-beta-methylvaleric acid	(3R)-2-oxoisoleucine	JVQYSWDUAOAHFM-SCSAIBSYSA-N	(R)-OMV	(R)-2-Oxo-3-methylpentanoic acid	alpha-oxo-beta-methyl-n-valeric acid	(R)-2-Oxo-3-methylpentanoate	(3R)-3-Methyl-2-oxopentanoic acid	InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1	(3R)-3-methyl-2-oxopentanoic acid	CC[C@@H](C)C(=O)C(O)=O	130.14180	C6H10O3		chebi:35932		beilstein	1722135;	;kegg	C06008;	;pmid	1638756;	;formula	C6H10O3;	;lipid_maps_instance	LMFA01020280
chebi:93154				4-[2-(1-hexyl-2-pyridin-1-iumyl)ethenyl]-N,N-dimethylaniline		309.469	CCCCCC[N+]1=CC=CC=C1C=CC2=CC=C(C=C2)N(C)C	OQPXCZGFVBKXJK-UHFFFAOYSA-N	InChI=1S/C21H29N2/c1-4-5-6-8-17-23-18-9-7-10-21(23)16-13-19-11-14-20(15-12-19)22(2)3/h7,9-16,18H,4-6,8,17H2,1-3H3/q+1	C21H29N2				lincs	LSM-3469;	;formula	C21H29N2
chebi:71940		chebi:41488	chebi:32177		tadalafil		[H][C@]12Cc3c([nH]c4ccccc34)[C@H](N1C(=O)CN(C)C2=O)c1ccc2OCOc2c1	389.40400	(6R,12aR)-2,3,6,7,12,12a-Hexahydro-2-methyl-6-(3,4-(methylenedioxy)phenyl) pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione	(6R,12aR)-6-(1,3-benzodioxol-5-yl)-2-methyl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione	InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1	Adcirca	C22H19N3O4	WOXKDUGGOYFFRN-IIBYNOLFSA-N	(6R-trans)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione	Cialis	tadalafil	6-BENZO[1,3]DIOXOL-5-YL-2-METHYL-2,3,6,7,12,12A-HEXAHYDRO-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOLE-1,4-DIONE				wikipedia	Tadalafil;	;lincs	LSM-4109;	;kegg	D02008;	;hmdb	HMDB14958;	;formula	C22H19N3O4;	;drugbank	DB00820;	;cas	171596-29-5;	;patent	EP2107059	US2003229080	EP2238979	WO2012107549	US2004157847	WO2005068464	WO2007113243	WO2009144734	WO2010049500;	;pdbechem	CIA;	;pmid	22328305	21680058	22776546	23033484	22971615	23190275	21056623	23216015	23072271	23346990	22996758	23118430	22014651	22494518	23219525	22982422	23234619	23312193	23347176	23140258	22816778;	;reaxys	9589181
chebi:89714				2-Acetyl-4,5-dihydrothiazole		2-Acetylthiazoline	1-(4,5-Dihydro-2-thiazolyl)ethanone, 9CI	C5H7NOS	129.181	2-Acetyl-2-thiazoline	CC(C1=NCCS1)=O	Acetylthiazoline	1-(4,5-Dihydro-1,3-thiazol-2-yl)ethanone	1-(4,5-dihydro-1,3-thiazol-2-yl)ethan-1-one	2-Thiazoline, 2-acetyl	Methyl 2-thiazolin-2-yl ketone, 8CI	FEMA 3817	InChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3	FZOZFDAMVVEZSJ-UHFFFAOYSA-N	1-(4,5-Dihydro-2-thiazolyl)-Ethanone				cas	29926-41-8;	;hmdb	HMDB33561;	;pmid	17314143;	;formula	C5H7NOS
chebi:110977				4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)41(5,37)38/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19+,20+,24-/m0/s1	ZPGALQDMRVAORJ-SMOZNVCYSA-N	609.701	C27H42F3N3O7S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C		chebi:24995		lincs	LSM-22421;	;formula	C27H42F3N3O7S
chebi:65498				bipinnatone A		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(CCC(=O)c2c(O)cc(O)cc2O)ccc1O	C30H38O5	478.61970	SJBBGMVJNAOUOI-VLURGLOZSA-N	InChI=1S/C30H38O5/c1-20(2)7-5-8-21(3)9-6-10-22(4)11-14-24-17-23(12-15-26(24)32)13-16-27(33)30-28(34)18-25(31)19-29(30)35/h7,9,11-12,15,17-19,31-32,34-35H,5-6,8,10,13-14,16H2,1-4H3/b21-9+,22-11+	3-{4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]phenyl}-1-(2,4,6-trihydroxyphenyl)propan-1-one		chebi:71230		reaxys	18863623;	;formula	C30H38O5;	;pmid	18662038
chebi:71290				3-hydroxy-3-phenylpropionyl-CoA		beta-hydroxyphenylpropanoyl-CoA	beta-hydroxyphenylpropionyl-CoA	AAZZVFONLHYNDZ-NVQRUNIKSA-N	3-hydroxy-3-phenylpropanoyl-CoA	InChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,18-19,23-25,29,38,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t18?,19-,23-,24-,25+,29-/m1/s1	beta-hydroxyphenylpropanoyl-coenzyme A	915.69300	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)c1ccccc1	3-hydroxy-3-phenylpropionyl-coenzyme A	C30H44N7O18P3S	3-hydroxy-3-phenylpropanoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-3-phenylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	beta-hydroxyphenylpropionyl-coenzyme A		chebi:65260		metacyc	CPD-513;	;formula	C30H44N7O18P3S
chebi:131798				S-(2-methyl-1-oxobut-3-en-2-yl)glutathione(1-)		(2S)-2-azaniumyl-5-({(2R)-1-[(carboxylatomethyl)amino]-3-[(2-methyl-1-oxobut-3-en-2-yl)sulfanyl]-1-oxopropan-2-yl}amino)-5-oxopentanoate	InChI=1S/C15H23N3O7S/c1-3-15(2,8-19)26-7-10(13(23)17-6-12(21)22)18-11(20)5-4-9(16)14(24)25/h3,8-10H,1,4-7,16H2,2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-1/t9-,10-,15?/m0/s1	C15H22N3O7S	2-glutathionyl-2-methylbut-3-enal	S-(2-formyl-2-methylbut-3-en-2-yl)glutathione(1-)	KTSZDHMDBQVCIB-WUAMPTBBSA-M	388.418	[NH3+][C@@H](CCC(=O)N[C@@H](CSC(C=C)(C([H])=O)C)C(=O)NCC(=O)[O-])C(=O)[O-]		chebi:90779		pmid	10094686;	;formula	C15H22N3O7S;	;metacyc	CPD-19031
chebi:113284				(8S,9S)-9-[[cyclopentylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		421.578	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3CCCC3)N=N2)[C@H](C)CO	InChI=1S/C22H39N5O3/c1-17-11-27(18(2)15-28)22(29)9-6-10-26-13-20(23-24-26)16-30-21(17)14-25(3)12-19-7-4-5-8-19/h13,17-19,21,28H,4-12,14-16H2,1-3H3/t17-,18+,21+/m0/s1	FRGWQMAVHSUOQI-WAOWUJCRSA-N	C22H39N5O3		chebi:24995		lincs	LSM-24695;	;formula	C22H39N5O3
chebi:133793				prostaglandin G1		InChI=1S/C20H34O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h12-13,15-19,23H,2-11,14H2,1H3,(H,21,22)/b13-12+/t15-,16+,17+,18-,19+/m0/s1	C20H34O6	7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl}heptanoic acid	9alpha,11alpha-Epidioxy-15(S)-hydroperoxy-13-trans-prostenoic acid	C(C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)OO)OO2)CCCCC(O)=O	370.481	QXCRWNZYEVOQMB-CDIPTNKSSA-N		chebi:26343	chebi:35924		hmdb	HMDB13039;	;pmid	402003	816795	26453052	104998	97287;	;formula	C20H34O6
chebi:86209				cobalt dinitrate		CoN2O6	Cobalt nitrate	Cobalt(2+) nitrate	Co(NO3)2	182.94300	[Co++].[O-][N+]([O-])=O.[O-][N+]([O-])=O	Cobalt(II) nitrate	UFMZWBIQTDUYBN-UHFFFAOYSA-N	Cobalt bis(nitrate)	InChI=1S/Co.2NO3/c;2*2-1(3)4/q+2;2*-1	cobalt(2+) dinitrate	Cobaltous nitrate				cas	10141-05-6;	;wikipedia	Cobalt(II)_nitrate;	;reaxys	5990847;	;formula	CoN2O6
chebi:30818				cis-urocanic acid		InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1-	LOIYMIARKYCTBW-UPHRSURJSA-N	OC(=O)\\C=C/c1c[nH]cn1	(Z)-imidazole-4-acrylic acid	C6H6N2O2	cis-urocanic acid	(2Z)-3-(1H-imidazol-4-yl)prop-2-enoic acid	138.12412		chebi:27248		beilstein	81404;	;cas	7699-35-6;	;formula	C6H6N2O2
chebi:17752		chebi:7409	chebi:12665	chebi:40659	chebi:21874		N(6)-acetyl-L-lysine		N6-Acetyl-L-lysine	DTERQYGMUDWYAZ-ZETCQYMHSA-N	CC(=O)NCCCC[C@H](N)C(O)=O	N(6)-ACETYLLYSINE	N-epsilon-Acetyl-L-lysine	N(zeta)-acetyl-L-lysine	N(6)-acetyl-L-lysine	N(6)-Acetyl-L-lysine	N(zeta)-acetyllysine	N(epsilon)-acetyl-L-lysine	188.22432	InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1	(2S)-6-(acetylamino)-2-aminohexanoic acid	C8H16N2O3	N-Epsilon-acetyllysine		chebi:16232	chebi:22193		wikipedia	Acetyllysine;	;beilstein	1725438;	;pdbechem	ALY;	;kegg	C02727;	;hmdb	HMDB00206;	;gmelin	747339;	;formula	C8H16N2O3;	;cas	692-04-6;	;metacyc	CPD-567;	;reaxys	1725438;	;pmid	9169194	6790164	1285645
chebi:110225				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		441.478	C23H27N3O6	DBZIBAKRSCOVBR-LUFCQUEKSA-N	InChI=1S/C23H27N3O6/c1-30-13-22(29)26-15-2-3-19-17(8-15)18-9-16(31-20(12-27)23(18)32-19)10-21(28)25-11-14-4-6-24-7-5-14/h2-8,16,18,20,23,27H,9-13H2,1H3,(H,25,28)(H,26,29)/t16-,18-,20-,23+/m0/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=NC=C4				lincs	LSM-21674;	;formula	C23H27N3O6
chebi:79969				CGP 28014		CCCN(CCC)\\C=N\\c1cccc(=O)[nH]1	InChI=1S/C12H19N3O/c1-3-8-15(9-4-2)10-13-11-6-5-7-12(16)14-11/h5-7,10H,3-4,8-9H2,1-2H3,(H,14,16)/b13-10+	221.29880	MEYPAYJYAZKERR-JLHYYAGUSA-N	C12H19N3O				cas	111757-17-6;	;kegg	C15477;	;formula	C12H19N3O
chebi:4915				Eudesobovatol A		InChI=1S/C33H44O4/c1-7-10-23-12-14-26(15-13-23)36-27-20-24(11-8-2)21-28(30(27)34)37-33(6)18-9-17-32(5)19-16-25(22-29(32)33)31(3,4)35/h7-8,12-15,20-21,25,29,34-35H,1-2,9-11,16-19,22H2,3-6H3/t25-,29-,32-,33-/m1/s1	CC(C)(O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(Oc3cc(CC=C)cc(Oc4ccc(CC=C)cc4)c3O)[C@@H]2C1	C33H44O4	504.701	JKKWXFYURXPBFN-CLRSYFRZSA-N	Eudesobovatol A				cas	125196-77-2;	;kegg	C10562;	;knapsack	C00002602;	;formula	C33H44O4
chebi:71360				beta-D-GlcpNAc-(1->4)-[beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc		2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-galactopyranose	SSUUMLTVVTWINF-XFZHNGNHSA-N	GlcNAcb1-6(GlcNAcb1-4)GalNAca	C24H41N3O16	N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-alpha-D-galactosamine	beta-D-GlcNAc-(1->4)-[beta-D-GlcNAc-(1->6)]-alpha-D-GalNAc	GlcNAcbeta1-4(GlcNAcbeta1-6)GalNAcalpha	InChI=1S/C24H41N3O16/c1-7(30)25-13-20(37)21(43-24-15(27-9(3)32)19(36)17(34)11(5-29)42-24)12(40-22(13)38)6-39-23-14(26-8(2)31)18(35)16(33)10(4-28)41-23/h10-24,28-29,33-38H,4-6H2,1-3H3,(H,25,30)(H,26,31)(H,27,32)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24+/m1/s1	627.59280	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O				pmid	19443021	25568069;	;formula	C24H41N3O16
chebi:123155				2-oxo-N-phenylpropanehydrazonic acid (4-nitrophenyl) ester		STIQDWNLCUIMME-UHFFFAOYSA-N	CC(=O)C(=NNC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]	InChI=1S/C15H13N3O4/c1-11(19)15(17-16-12-5-3-2-4-6-12)22-14-9-7-13(8-10-14)18(20)21/h2-10,16H,1H3	299.282	C15H13N3O4				lincs	LSM-34597;	;formula	C15H13N3O4
chebi:94824				3,4-dihydro-1H-isoquinoline-2-carboximidamide		InChI=1S/2C10H13N3/c2*11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h2*1-4H,5-7H2,(H3,11,12)	C20H26N6	350.461	C1CN(CC2=CC=CC=C21)C(=N)N.C1CN(CC2=CC=CC=C21)C(=N)N	KJZSRGHLQWPVCQ-UHFFFAOYSA-N				lincs	LSM-6036;	;formula	C20H26N6
chebi:133309				12-dehydro-leukotriene B4(1-)		12-oxo-leukotriene B4	5(S)-hydroxy-12-oxo-(6Z,8E,10E,14Z)-eicosatetraenoate(1-)	333.443	SJVWVCVZWMJXOK-NOJHDUNKSA-M	C(C(/C=C/C=C/C=C\\[C@H](CCCC([O-])=O)O)=O)/C=C\\CCCCC	C20H29O4	InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1		chebi:62937		formula	C20H29O4
chebi:34589				Bromobenzene-3,4-oxide		BrC1=CC2OC2C=C1	Bromobenzene-3,4-epoxide	InChI=1S/C6H5BrO/c7-4-1-2-5-6(3-4)8-5/h1-3,5-6H	173.007	Bromobenzene-3,4-oxide	C6H5BrO	FVTNDWDQRAAPCD-UHFFFAOYSA-N		chebi:32955		cas	51981-75-0;	;kegg	C14839;	;formula	C6H5BrO
chebi:37831				N,N',P,P-tetraphenylphosphinimidic amide		N(c1ccccc1)P(=Nc1ccccc1)(c1ccccc1)c1ccccc1	InChI=1S/C24H21N2P/c1-5-13-21(14-6-1)25-27(23-17-9-3-10-18-23,24-19-11-4-12-20-24)26-22-15-7-2-8-16-22/h1-20,25H	WRDXCFNVTFJMDS-UHFFFAOYSA-N	N,N',P,P-tetraphenylphosphinimidic amide	368.41078	C24H21N2P				beilstein	3104391;	;cas	17985-98-7;	;formula	C24H21N2P
chebi:87253				monoacylglycerol 16:1		MG(16:1)	C19H36O4	monoacylglycerol (16:1)	[*]OCC(CO[*])O[*]	328.4867		chebi:17408		pmid	25502724;	;formula	C19H36O4
chebi:46557				zoledronic acid		Reclast	[1-hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl]bis(phosphonic acid)	XRASPMIURGNCCH-UHFFFAOYSA-N	C5H10N2O7P2	ZOL	(1-hydroxy-2-imidazol-1-ylethylidene)diphosphonic acid	(1-hydroxy-2-(1H-imidazol-1-yl)ethylidene)bisphosphonic acid	272.08970	zoledronic acid	OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O	InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)	ZOLEDRONIC ACID		chebi:77383		wikipedia	Zoledronic_Acid;	;cas	118072-93-8;	;pdbechem	ZOL;	;kegg	D08689;	;formula	C5H10N2O7P2;	;gmelin	2609374;	;drugbank	DB00399;	;beilstein	9205049;	;patent	US4939130
chebi:72180				phosphatidylserine O-32:4(1-)		C38H67NO9P	PS O-32:4	phosphatidylserine(O-32:4)	PS(O-32:4)	712.9136	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C38H67NO9P
chebi:96714				N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C28H33N5O6S	RZEXHRSKTOKTQU-RNHFSVANSA-N	567.659	InChI=1S/C28H33N5O6S/c1-19-14-33(20(2)17-34)28(35)23-12-21(10-11-22-8-6-7-9-24(22)38-5)13-29-27(23)39-25(19)15-32(4)40(36,37)26-16-31(3)18-30-26/h6-9,12-13,16,18-20,25,34H,14-15,17H2,1-5H3/t19-,20+,25+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3OC)O[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@@H](C)CO		chebi:51683		lincs	LSM-8093;	;formula	C28H33N5O6S
chebi:102976				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		C27H33F3N2O5	C1C[C@H]2[C@@H](COC[C@H](CN2CCC(F)(F)F)O)O[C@@H]1CC(=O)NCC3=CC=C(C=C3)OC4=CC=CC=C4	HZAABOSBDYXUMN-WAABAYLZSA-N	522.558	InChI=1S/C27H33F3N2O5/c28-27(29,30)12-13-32-16-20(33)17-35-18-25-24(32)11-10-23(37-25)14-26(34)31-15-19-6-8-22(9-7-19)36-21-4-2-1-3-5-21/h1-9,20,23-25,33H,10-18H2,(H,31,34)/t20-,23-,24-,25+/m0/s1		chebi:35618		lincs	LSM-14322;	;formula	C27H33F3N2O5
chebi:109943				LSM-21370		OYMACNCEHZXLLK-PNLZDCPESA-N	455.523	C25H30FN3O4	InChI=1S/C25H30FN3O4/c1-5-7-18-10-21-23(27-12-18)33-22(16(2)13-29(25(21)32)17(3)15-30)14-28(4)24(31)19-8-6-9-20(26)11-19/h5-12,16-17,22,30H,13-15H2,1-4H3/t16-,17-,22+/m0/s1	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@@H](C)CO				lincs	LSM-21370;	;formula	C25H30FN3O4
chebi:127296				(6R,7R,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-[oxo(2-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		417.501	PXGCQOQEEDCUOW-WPFOTENUSA-N	CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=CC=N4	C25H27N3O3	InChI=1S/C25H27N3O3/c1-17(2)6-5-7-18-9-11-19(12-10-18)24-21-14-27(15-23(30)28(21)22(24)16-29)25(31)20-8-3-4-13-26-20/h3-4,8-13,17,21-22,24,29H,6,14-16H2,1-2H3/t21-,22-,24+/m0/s1				lincs	LSM-38856;	;formula	C25H27N3O3
chebi:7902				Palustrine		Palustrine	309.448	InChI=1S/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-4-3-9-18-10-6-12-20(14)15/h5,7,14-16,18,21H,2-4,6,8-13H2,1H3,(H,19,22)/t14-,15+,16+/m1/s1	CC[C@H](O)[C@@H]1CC=C[C@@H]2CC(=O)NCCCCNCCCN12	YBZUGUWOQLUNKD-PMPSAXMXSA-N	C17H31N3O2		chebi:24995		cas	22324-44-3;	;kegg	C10608;	;knapsack	C00002353;	;formula	C17H31N3O2
chebi:95376				(2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile		InChI=1S/C26H21N3O3/c1-32-21-6-4-5-19(15-21)9-8-18-10-12-20(13-11-18)25-23(16-27)29(24(25)17-30)26(31)22-7-2-3-14-28-22/h2-7,10-15,23-25,30H,17H2,1H3/t23-,24+,25+/m0/s1	COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)C4=CC=CC=N4)CO	423.464	C26H21N3O3	RQNIZPLHIPGYGU-ISJGIBHGSA-N				lincs	LSM-6755;	;formula	C26H21N3O3
chebi:89232				SM(d17:1/24:0)		{[(2S,3R,4E)-3-hydroxy-2-tetracosanamidoheptadec-4-en-1-yl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid	802.224	SPH(d17:1/24:0)	Sphingomyelin (d17:1/24:0)	O(P(O)(=O)OCC[N+](C)(C)C)C[C@]([C@](\\C=C\\CCCCCCCCCCCC)([H])O)([H])NC(CCCCCCCCCCCCCCCCCCCCCCC)=O	NBEKBSIOEMQZTN-NMIJJABPSA-O	InChI=1S/C46H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h37,39,44-45,49H,6-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/p+1/b39-37+/t44-,45+/m0/s1	C46H94N2O6P		chebi:64583		hmdb	HMDB11695;	;pmid	18502191	20671299;	;formula	C46H94N2O6P
chebi:87726				(S)-prasugrel(1+)		374.451	DTGLZDAWLRGWQN-IBGZPJMESA-O	C20H21FNO3S	2-(acetyloxy)-5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium	[NH+]1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@@H](C3=C(C=CC=C3)F)C(=O)C4CC4	InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3/p+1/t19-/m0/s1				formula	C20H21FNO3S
chebi:87566				epsilon-momfluorothrin		COCc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](\\C=C(\\C)C#N)C2(C)C)c(F)c1F	C19H19F4NO3	385.35270	InChI=1S/C19H19F4NO3/c1-9(6-24)5-12-13(19(12,2)3)18(25)27-8-11-16(22)14(20)10(7-26-4)15(21)17(11)23/h5,12-13H,7-8H2,1-4H3/b9-5-/t12-,13+/m1/s1	[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R,3R)-3-[(1Z)-2-cyanoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate	DPJITPZADZSLBP-DQXQJKBJSA-N		chebi:33308	chebi:18379	chebi:25698		cas	1065124-65-3;	;reaxys	18952311;	;formula	C19H19F4NO3
chebi:45931		chebi:45930	chebi:15229	chebi:49939		thiamine(1+) diphosphate(1-)		424.30760	THIAMIN DIPHOSPHATE	InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)	Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)([O-])=O)c2C)c(N)n1	AYEKOFBPNLCAJY-UHFFFAOYSA-N	C12H18N4O7P2S	2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl dihydrogen diphosphate	THIAMINE DIPHOSPHATE	thiamin pyrophosphate	thiamine pyrophosphate				cas	136-09-4;	;beilstein	4168438;	;pdbechem	TDP	TPP;	;formula	424.30760	C12H18N4O7P2S
chebi:113643				N-[[(2R,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		C24H33N3O5S	475.603	ZRFMJOMCDWKIOJ-PNCHPQGNSA-N	InChI=1S/C24H33N3O5S/c1-17-14-27(18(2)16-28)24(29)21-13-19(25(3)4)11-12-22(21)32-23(17)15-26(5)33(30,31)20-9-7-6-8-10-20/h6-13,17-18,23,28H,14-16H2,1-5H3/t17-,18-,23+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO		chebi:35358		lincs	LSM-25075;	;formula	C24H33N3O5S
chebi:105228				N-[(4-ethylanilino)-sulfanylidenemethyl]-3-methylbutanamide		264.388	BVQQYNJXBRAYGG-UHFFFAOYSA-N	C14H20N2OS	CCC1=CC=C(C=C1)NC(=S)NC(=O)CC(C)C	InChI=1S/C14H20N2OS/c1-4-11-5-7-12(8-6-11)15-14(18)16-13(17)9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H2,15,16,17,18)				lincs	LSM-16591;	;formula	C14H20N2OS
chebi:132929				C18-[5]-ladderane fatty acid methyl ester		C18[5]-FAME	methyl 6-(pentacyclo[6.4.0.0(2,7).0(3,6).0(9,12)]dodec-4-yl)hexanoate	288.425	IGEXBKXEUAAQCD-UHFFFAOYSA-N	C1CC2C1C3C2C4C3C5C4C(C5)CCCCCC(OC)=O	InChI=1S/C19H28O2/c1-21-14(20)6-4-2-3-5-10-9-13-15(10)19-17-12-8-7-11(12)16(17)18(13)19/h10-13,15-19H,2-9H2,1H3	C19H28O2		chebi:4986	chebi:35744		pubchem	102256095;	;formula	C19H28O2
chebi:64240				L-threo-7,8-dihydrobiopterin		C9H13N5O3	2-amino-6-[(1S,2S)-1,2-dihydroxypropyl]-7,8-dihydropteridin-4(1H)-one	FEMXZDUTFRTWPE-BBIVZNJYSA-N	InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6+/m0/s1	C[C@H](O)[C@@H](O)C1=Nc2c(NC1)[nH]c(N)nc2=O	L-threo-7,8-dihydrobiopterin	239.23120		chebi:64277		formula	C9H13N5O3
chebi:63471				branched-chain amino-acid anion		branched-chain amino-acid anions		chebi:37022		formula	
chebi:74763				1,3-dimethyluracil		N,N'-Dimethyluracil	140.13990	InChI=1S/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3	2,4-Dihydroxy-1,3-dimethylpyrimidine	1,3-dimethylpyrimidine-2,4(1H,3H)-dione	C6H8N2O2	Cn1ccc(=O)n(C)c1=O	JSDBKAHWADVXFU-UHFFFAOYSA-N	N1,N3-Dimethyluracil				hmdb	HMDB02144;	;reaxys	124074;	;formula	C6H8N2O2
chebi:31758				L-Tyrosyl-[pcp]		N[C@@H](Cc1ccc(O)cc1)C(=O)S[*]	C9H10NO2SR	L-Tyrosyl-[pcp]				kegg	C12461;	;formula	C9H10NO2SR
chebi:80997				Homoamino acid		88.08520	C3H6NO2	NC(C[*])C(O)=O				kegg	C17266;	;formula	C3H6NO2
chebi:31153				9-O-Demethyl-2alpha-hydroxyhomolycorine		C17H19NO5	COc1cc2C(=O)O[C@@H]3[C@@H](O)C=C4CCN(C)[C@H]4[C@@H]3c2cc1O	QOGSPMDZSUNSAJ-ARLBYUKCSA-N	317.337	9-O-Demethyl-2alpha-hydroxyhomolycorine	InChI=1S/C17H19NO5/c1-18-4-3-8-5-12(20)16-14(15(8)18)9-6-11(19)13(22-2)7-10(9)17(21)23-16/h5-7,12,14-16,19-20H,3-4H2,1-2H3/t12-,14-,15+,16+/m0/s1				kegg	C12239;	;formula	C17H19NO5
chebi:100253				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C24H34F3N3O4/c1-15-12-30(10-9-24(25,26)27)16(2)14-34-20-8-7-18(28-22(31)17-5-6-17)11-19(20)23(32)29(3)13-21(15)33-4/h7-8,11,15-17,21H,5-6,9-10,12-14H2,1-4H3,(H,28,31)/t15-,16+,21+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	485.541	LPOPNFSKLDAMKV-XFQAVAEZSA-N	C24H34F3N3O4		chebi:24995		lincs	LSM-11628;	;formula	C24H34F3N3O4
chebi:105913				1-(3,5-dimethylphenyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]urea		361.460	CHGGHWRLXQQEOU-UHFFFAOYSA-N	InChI=1S/C18H23N3O3S/c1-12-8-13(2)10-15(9-12)19-18(22)20-17-11-16(7-6-14(17)3)25(23,24)21(4)5/h6-11H,1-5H3,(H2,19,20,22)	CC1=C(C=C(C=C1)S(=O)(=O)N(C)C)NC(=O)NC2=CC(=CC(=C2)C)C	C18H23N3O3S		chebi:35358		lincs	LSM-17274;	;formula	C18H23N3O3S
chebi:82120				Salithion		C8H9O3PS	OUNSASXJZHBGAI-UHFFFAOYSA-N	Dioxabenzofos	216.19400	InChI=1S/C8H9O3PS/c1-9-12(13)10-6-7-4-2-3-5-8(7)11-12/h2-5H,6H2,1H3	COP1(=S)OCc2ccccc2O1				cas	3811-49-2;	;kegg	C18981;	;formula	C8H9O3PS
chebi:115415				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C28H38N4O4	SPHXOOCVMGXZSD-OUDXUNEISA-N	494.627	InChI=1S/C28H38N4O4/c1-19-15-32(16-21-10-12-29-13-11-21)20(2)18-36-25-9-8-23(30-27(33)22-6-5-7-22)14-24(25)28(34)31(3)17-26(19)35-4/h8-14,19-20,22,26H,5-7,15-18H2,1-4H3,(H,30,33)/t19-,20+,26+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-26872;	;formula	C28H38N4O4
chebi:81159				Boivinide A		710.80560	InChI=1S/C36H54O14/c1-17-30(50-32-28(42)27(41)26(40)24(14-37)49-32)31(45-3)29(43)33(47-17)48-20-6-10-35(16-38)19(13-20)4-5-23-22(35)7-9-34(2)21(8-11-36(23,34)44)18-12-25(39)46-15-18/h12,16-17,19-24,26-33,37,40-44H,4-11,13-15H2,1-3H3/t17-,19+,20+,21-,22+,23-,24-,26-,27+,28-,29-,30+,31-,32+,33+,34-,35-,36+/m1/s1	CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C36H54O14	Corotoxigenin-3-O-beta-D-glucopyranosyl-(1->4)-beta-D-digitalopyranoside	SPNFRQDQOJKTSQ-DXVOJEDXSA-N		chebi:38092	chebi:131565		kegg	C17526;	;formula	C36H54O14
chebi:58727				N,N-dihydroxy-L-phenylalaninate		IDBRDXGJPFCEFF-QMMMGPOBSA-M	ON(O)[C@@H](Cc1ccccc1)C([O-])=O	N,N-dihydroxy-L-phenylalaninate	InChI=1S/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/p-1/t8-/m0/s1	N,N-dihydroxy-L-phenylalanine	C9H10NO4	196.18000		chebi:59699		formula	C9H10NO4
chebi:5882				imipramine hydrochloride		C19H25ClN2	C19H24N2.HCl	Tofranil	Antideprin hydrochloride	3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-aminium chloride	XZZXIYZZBJDEEP-UHFFFAOYSA-N	316.86800	3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine hydrochloride	InChI=1S/C19H24N2.ClH/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;/h3-6,8-11H,7,12-15H2,1-2H3;1H	Imipramine hydrochloride	[Cl-].[H][N+](C)(C)CCCN1c2ccccc2CCc2ccccc12				cas	113-52-0;	;beilstein	3576963;	;kegg	D00815	C07982;	;gmelin	1590712;	;formula	C19H25ClN2	C19H24N2.HCl
chebi:122915				N-[(1R,3R,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		418.484	CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4CCOCC4	C22H30N2O6	DXZPRIFIKXELJX-UKHYVGRKSA-N	InChI=1S/C22H30N2O6/c1-24(2)20(26)11-15-10-17-16-9-14(23-22(27)13-5-7-28-8-6-13)3-4-18(16)30-21(17)19(12-25)29-15/h3-4,9,13,15,17,19,21,25H,5-8,10-12H2,1-2H3,(H,23,27)/t15-,17+,19-,21-/m1/s1				lincs	LSM-34358;	;formula	C22H30N2O6
chebi:92797				1-[(3S,9R,10R)-12-[(2S)-1-(dimethylamino)propan-2-yl]-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		InChI=1S/C37H50FN5O6S/c1-26-23-43(27(2)24-41(4)5)36(44)33-22-31(40-37(45)39-30-13-8-7-9-14-30)17-20-34(33)49-28(3)12-10-11-21-48-35(26)25-42(6)50(46,47)32-18-15-29(38)16-19-32/h7-9,13-20,22,26-28,35H,10-12,21,23-25H2,1-6H3,(H2,39,40,45)/t26-,27+,28+,35+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CN(C)C)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F	711.889	BKTXRPJVVXUPPO-PNCWTNKOSA-N	C37H50FN5O6S		chebi:24995		lincs	LSM-3003;	;formula	C37H50FN5O6S
chebi:127376				4-[4-[(8S,9S,10S)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol		C21H30N2O4S	InChI=1S/C21H30N2O4S/c1-21(2,25)11-10-16-6-8-17(9-7-16)20-18-14-22(28(3,26)27)12-4-5-13-23(18)19(20)15-24/h6-9,18-20,24-25H,4-5,12-15H2,1-3H3/t18-,19-,20+/m1/s1	CC(C)(C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C)O	YEHATWKIPRQBPF-AQNXPRMDSA-N	406.541				lincs	LSM-38934;	;formula	C21H30N2O4S
chebi:63858				sulfacetamide sodium		254.23900	Sodium Sulfacetamide	C8H11N2NaO4S	O.[Na+].CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	sodium acetyl[(4-aminophenyl)sulfonyl]azanide--water (1/1)	Sulphacetamide Sodium	sulfacetamide sodium monohydrate	InChI=1S/C8H10N2O3S.Na.H2O/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8;;/h2-5H,9H2,1H3,(H,10,11);;1H2/q;+1;/p-1	IHCDKJZZFOUARO-UHFFFAOYSA-M	sulfacetamide sodium hydrate				drugbank	DB00634;	;kegg	D00871;	;reaxys	6994485;	;formula	C8H11N2NaO4S
chebi:78128				fatty acid anion 24:0		[O-]C([*])=O	fatty acid 24:0	C24H47O2	367.62880		chebi:58953		formula	C24H47O2
chebi:5543				Grepafloxacin		C19H22FN3O3	CC1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2c(C)c1F)C1CC1	359.395	Grepafloxacin	InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)	AIJTTZAVMXIJGM-UHFFFAOYSA-N				cas	119914-60-2;	;kegg	C11368;	;formula	C19H22FN3O3
chebi:107524				N-(3-chloro-4-methylphenyl)-2-[3-(5-methyl-2-tetrazolyl)-1-adamantyl]acetamide		BNIKBLBYQYVLRK-UHFFFAOYSA-N	CC1=C(C=C(C=C1)NC(=O)CC23CC4CC(C2)(CC(C4)C3)N5N=C(N=N5)C)Cl	C21H26ClN5O	InChI=1S/C21H26ClN5O/c1-13-3-4-17(6-18(13)22)23-19(28)11-20-7-15-5-16(8-20)10-21(9-15,12-20)27-25-14(2)24-26-27/h3-4,6,15-16H,5,7-12H2,1-2H3,(H,23,28)	399.918		chebi:13248		lincs	LSM-18880;	;formula	C21H26ClN5O
chebi:68955				klymollin E		CC(C)[C@@H]1[C@H]2[C@H]3O[C@H](C[C@](C)(O)[C@H](CC[C@@]3(C)OC(C)=O)OC(C)=O)[C@H]2[C@]2(CO2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	rel-(1S,2S,3S,4R,4aR,5R,6R,9S,10S,12R,12aS)-10-hydroxy-6,10-dimethyl-4-(propan-2-yl)dodecahydro-2H-spiro[5,12-epoxybenzo[10]annulene-1,2'-oxirane]-2,3,6,9-tetrayl tetraacetate	554.62650	TUKIGDZBWGNFBT-SEQDWNMISA-N	C28H42O11	InChI=1S/C28H42O11/c1-13(2)20-21-22(28(12-34-28)25(37-16(5)31)23(20)36-15(4)30)18-11-26(7,33)19(35-14(3)29)9-10-27(8,24(21)38-18)39-17(6)32/h13,18-25,33H,9-12H2,1-8H3/t18-,19+,20-,21-,22-,23+,24-,25+,26+,27-,28-/m1/s1		chebi:32955	chebi:47622		pmid	22004052;	;formula	C28H42O11;	;reaxys	22123644
chebi:125684				(2S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol		C1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O	PMMURAAUARKVCB-ZXXMMSQZSA-N	C6H12O5	164.157	InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5+,6+/m1/s1				lincs	LSM-37253;	;formula	C6H12O5
chebi:122761				N-[(4R,7S,8S)-5-[cyclopentyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		487.633	InChI=1S/C27H41N3O5/c1-6-9-25(31)28-21-12-13-23-22(14-21)27(33)29(4)16-24(34-5)18(2)15-30(19(3)17-35-23)26(32)20-10-7-8-11-20/h12-14,18-20,24H,6-11,15-17H2,1-5H3,(H,28,31)/t18-,19+,24+/m0/s1	MAKKLZBPABPJBZ-XLNZFTOWSA-N	C27H41N3O5	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCCC3)C		chebi:24995		lincs	LSM-34204;	;formula	C27H41N3O5
chebi:127054				[(2S,3S)-1-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-phenylmethanone		C1C2(CN1C(=O)C3=CC=CC=C3)[C@H]([C@H](N2CC4=C(C=CC(=C4)F)F)CO)C5=CC=CC=C5	434.479	C26H24F2N2O2	InChI=1S/C26H24F2N2O2/c27-21-11-12-22(28)20(13-21)14-30-23(15-31)24(18-7-3-1-4-8-18)26(30)16-29(17-26)25(32)19-9-5-2-6-10-19/h1-13,23-24,31H,14-17H2/t23-,24+/m1/s1	MSBHWXQEIAZCAP-RPWUZVMVSA-N				lincs	LSM-38617;	;formula	C26H24F2N2O2
chebi:115822				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=N3)C)OC)C	InChI=1S/C26H34N4O5/c1-6-24(31)28-19-10-11-20-22(13-19)35-16-18(3)30(26(33)21-9-7-8-12-27-21)14-17(2)23(34-5)15-29(4)25(20)32/h7-13,17-18,23H,6,14-16H2,1-5H3,(H,28,31)/t17-,18+,23-/m0/s1	482.573	C26H34N4O5	HPGQIGUDQFUDBC-IXFSTUDKSA-N		chebi:24995		lincs	LSM-27279;	;formula	C26H34N4O5
chebi:78082				dotriacontapentaenoate		Dotriacontapentaenoate	[O-]C([*])=O	469.7620	C32H53O2		chebi:76567	chebi:58950		formula	C32H53O2
chebi:64089				vanoxerine		GBR 12909	450.56330	vanoxerine	NAUWTFJOPJWYOT-UHFFFAOYSA-N	Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1	vanoxerina	1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazine	C28H32F2N2O	InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2	vanoxerinum	GBR12909		chebi:25698		wikipedia	Vanoxerine;	;lincs	LSM-2703;	;formula	C28H32F2N2O;	;cas	67469-69-6;	;pmid	21396352	21694584	22344407	22043293	21820012	21615815	21146374	22134476	22296263	21198550	21334368;	;reaxys	587912
chebi:68334				fisetinidol-(4alpha,8)-catechin		InChI=1S/C30H26O11/c31-14-3-4-15-24(9-14)40-29(13-2-6-18(33)21(36)8-13)27(39)25(15)26-22(37)11-19(34)16-10-23(38)28(41-30(16)26)12-1-5-17(32)20(35)7-12/h1-9,11,23,25,27-29,31-39H,10H2/t23-,25-,27-,28+,29+/m0/s1	CVPALQKJIJFGCD-WXMJOIKDSA-N	(2R,2'R,3S,3'S,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5',7,7'-pentol	O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)ccc34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	C30H26O11	562.52080				reaxys	5232282;	;formula	C30H26O11;	;pmid	21192716
chebi:125251				(3R,3'R,4'S,6'R,8'S,8'aS)-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenyl-8'-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]carboxamide		XCXAZUDIRRJDPM-OYMLHXOGSA-N	C33H27N3O5	C1=CC=C(C=C1)[C@H]2[C@H](OC(=O)[C@H]3N2[C@@H]([C@@]4([C@@H]3C(=O)N)C5=CC=CC=C5NC4=O)C6=CC=C(C=C6)O)C7=CC=CC=C7	InChI=1S/C33H27N3O5/c34-30(38)25-27-31(39)41-28(20-11-5-2-6-12-20)26(19-9-3-1-4-10-19)36(27)29(21-15-17-22(37)18-16-21)33(25)23-13-7-8-14-24(23)35-32(33)40/h1-18,25-29,37H,(H2,34,38)(H,35,40)/t25-,26-,27-,28+,29+,33-/m0/s1	545.586				lincs	LSM-36721;	;formula	C33H27N3O5
chebi:17453		chebi:14603	chebi:25317		methylmalonate(2-)		C4H4O4	methylmalonate dianion	InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-2	116.07216	methylpropanedioate	ZIYVHBGGAOATLY-UHFFFAOYSA-L	CC(C([O-])=O)C([O-])=O		chebi:61336		kegg	C02170;	;formula	C4H4O4;	;gmelin	142212;	;beilstein	3904597;	;metacyc	CPD-546;	;reaxys	3904597
chebi:33158				octahelicene		C34H20	naphtho[2,1-c]phenanthro[4,3-g]phenanthrene	428.52260	InChI=1S/C34H20/c1-3-7-28-21(5-1)9-11-23-13-15-25-17-19-27-20-18-26-16-14-24-12-10-22-6-2-4-8-29(22)31(24)33(26)34(27)32(25)30(23)28/h1-20H	GJOJDDYVYWHRJW-UHFFFAOYSA-N	c1ccc2c(c1)ccc1ccc3ccc4ccc5ccc6ccc7ccccc7c6c5c4c3c21				cas	20495-12-9;	;beilstein	1893211;	;formula	C34H20
chebi:124788				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C31H43N5O7	InChI=1S/C31H43N5O7/c1-21-18-36(22(2)20-37)30(39)26-17-24(32-29(38)11-12-35-13-15-42-16-14-35)7-10-27(26)43-28(21)19-34(3)31(40)33-23-5-8-25(41-4)9-6-23/h5-10,17,21-22,28,37H,11-16,18-20H2,1-4H3,(H,32,38)(H,33,40)/t21-,22+,28-/m1/s1	597.704	GZTCRZUPEZJWSX-RZIGYZOXSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO				lincs	LSM-36230;	;formula	C31H43N5O7
chebi:112561				1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea		C28H37N7O5	551.638	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@@H](C)CO	GHLJLHKVBJDFKH-STWLZBDKSA-N	InChI=1S/C28H37N7O5/c1-20-16-34(21(2)18-36)27(37)11-7-13-35-23(15-30-32-35)19-39-25(20)17-33(3)28(38)31-22-8-6-9-24(14-22)40-26-10-4-5-12-29-26/h4-6,8-10,12,14-15,20-21,25,36H,7,11,13,16-19H2,1-3H3,(H,31,38)/t20-,21-,25+/m0/s1		chebi:24995		lincs	LSM-23971;	;formula	C28H37N7O5
chebi:126509				[(1S)-7-methoxy-2-[(3-methoxyphenyl)methyl]-1'-(2-pyridinylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		DUCDUSXLFYQTSN-MUUNZHRXSA-N	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)CC5=CC=CC=N5)CC6=CC(=CC=C6)OC)CO	C31H36N4O3	512.644	InChI=1S/C31H36N4O3/c1-37-24-8-5-6-22(16-24)18-35-21-31(11-14-34(15-12-31)19-23-7-3-4-13-32-23)29-26-10-9-25(38-2)17-27(26)33-30(29)28(35)20-36/h3-10,13,16-17,28,33,36H,11-12,14-15,18-21H2,1-2H3/t28-/m1/s1				lincs	LSM-38073;	;formula	C31H36N4O3
chebi:112266				3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoic acid [2-(1H-indol-3-yl)-2-oxoethyl] ester		FALPZHDUKBLXOH-UHFFFAOYSA-N	C27H24N2O6S	504.556	COC1=CC=CC=C1N(CC=C)S(=O)(=O)C2=CC=CC(=C2)C(=O)OCC(=O)C3=CNC4=CC=CC=C43	InChI=1S/C27H24N2O6S/c1-3-15-29(24-13-6-7-14-26(24)34-2)36(32,33)20-10-8-9-19(16-20)27(31)35-18-25(30)22-17-28-23-12-5-4-11-21(22)23/h3-14,16-17,28H,1,15,18H2,2H3		chebi:36054		lincs	LSM-23678;	;formula	C27H24N2O6S
chebi:30856				thiophene		thiofuran	C4H4S	YTPLMLYBLZKORZ-UHFFFAOYSA-N	Thiophen	c1ccsc1	thiophene	84.14000	InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H				wikipedia	Thiophene;	;beilstein	103222;	;hmdb	HMDB29718;	;gmelin	26113;	;formula	C4H4S;	;cas	110-02-1;	;pmid	11211052	15474614;	;reaxys	103222
chebi:46451				5-\{[ethyl(methyl)amino]methyl\}-2-methylpyrimidin-4-amine		UMZINNCUCWRLDQ-UHFFFAOYSA-N	[H]N([H])c1nc(nc([H])c1C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]	InChI=1S/C9H16N4/c1-4-13(3)6-8-5-11-7(2)12-9(8)10/h5H,4,6H2,1-3H3,(H2,10,11,12)	180.25030	5-{[ETHYL(METHYL)AMINO]METHYL}-2-METHYL-5,6-DIHYDROPYRIMIDIN-4-AMINE	C9H16N4	5-{[ethyl(methyl)amino]methyl}-2-methylpyrimidin-4-amine				pdbechem	YF4;	;formula	C9H16N4
chebi:60138				hexachlororuthenate(2-)		TUFMHIFKSNYIMZ-UHFFFAOYSA-H	hexachloridoruthenate(2-)	InChI=1S/6ClH.Ru/h6*1H;/q;;;;;;+4/p-6	Cl6Ru	Cl[Ru--](Cl)(Cl)(Cl)(Cl)Cl	313.79000	hexachloridoruthenate(IV)				gmelin	260732;	;formula	Cl6Ru
chebi:98706				LSM-10085		VBARFQGDBKSOKL-YTNVWYNJSA-N	C32H39N3O4	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@H](C)C4=CC=CC=C4)[C@H](C)CO	InChI=1S/C32H39N3O4/c1-22-18-35(23(2)20-36)31(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-39-30(22)19-34(4)32(38)33-24(3)25-12-6-5-7-13-25/h5-17,22-24,30,36H,18-21H2,1-4H3,(H,33,38)/t22-,23+,24+,30-/m0/s1	529.671				lincs	LSM-10085;	;formula	C32H39N3O4
chebi:116125				1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(3-pyridinylmethyl)thiourea		InChI=1S/C25H27N5OS/c1-17-13-21-22(14-18(17)2)28-24(27-21)10-12-30(16-19-7-6-11-26-15-19)25(32)29-20-8-4-5-9-23(20)31-3/h4-9,11,13-15H,10,12,16H2,1-3H3,(H,27,28)(H,29,32)	XISUDBJEZXADGL-UHFFFAOYSA-N	C25H27N5OS	445.582	CC1=CC2=C(C=C1C)N=C(N2)CCN(CC3=CN=CC=C3)C(=S)NC4=CC=CC=C4OC				lincs	LSM-27581;	;formula	C25H27N5OS
chebi:80068				Westiellamide		MIDTUAMKJJDHAR-YAWPOEEYSA-N	C27H42N6O6	InChI=1S/C27H42N6O6/c1-10(2)16-25-31-20(13(7)37-25)23(35)29-18(12(5)6)27-33-21(15(9)39-27)24(36)30-17(11(3)4)26-32-19(14(8)38-26)22(34)28-16/h10-21H,1-9H3,(H,28,34)(H,29,35)(H,30,36)/t13-,14-,15-,16+,17+,18+,19+,20+,21+/m1/s1	546.65900	CC(C)[C@@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)[C@H]2N=C1O[C@@H]2C)C(C)C)C(C)C		chebi:23449		cas	131998-54-4;	;kegg	C15739;	;formula	C27H42N6O6
chebi:77217				(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoate		C36H59O2	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCC([O-])=O	XTVQYBHOOSVJTF-KUBAVDMBSA-M	InChI=1S/C36H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-35H2,1H3,(H,37,38)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-	all-cis-hexatriaconta-18,21,24,27,30,33-hexaenoate	(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate	(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoate	523.85300	C36:6(omega-3)(1-)		chebi:76567	chebi:58950	chebi:78092		formula	C36H59O2
chebi:105713				6,7-dimethoxy-N-[(5-methyl-2-furanyl)methyl]-2-(2-methylpropyl)-1-oxo-4-isoquinolinecarboxamide		FFYWTGVQTAIHMC-UHFFFAOYSA-N	C22H26N2O5	CC1=CC=C(O1)CNC(=O)C2=CN(C(=O)C3=CC(=C(C=C32)OC)OC)CC(C)C	InChI=1S/C22H26N2O5/c1-13(2)11-24-12-18(21(25)23-10-15-7-6-14(3)29-15)16-8-19(27-4)20(28-5)9-17(16)22(24)26/h6-9,12-13H,10-11H2,1-5H3,(H,23,25)	398.453				lincs	LSM-17075;	;formula	C22H26N2O5
chebi:39485				fkb-001		COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCCc1ccccc1)CCCc1cccnc1	NBYCDVVSYOMFMS-VMPREFPWSA-N	(4S)-1-phenyl-7-(pyridin-3-yl)heptan-4-yl (2S)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate	C35H42F2N2O6	1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER	624.71467	(S)-4-phenyl-1-[3-(3-pyridyl)propyl]butyl N-[difluoro(3,4,5-trimethoxy)acetyl]-L-pipecolate	InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1				drugbank	DB02888;	;pdbechem	001;	;formula	C35H42F2N2O6
chebi:122868				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		InChI=1S/C25H31N3O7/c1-32-10-9-26-23(30)13-18-12-20-19-11-16(5-8-21(19)35-24(20)22(14-29)34-18)28-25(31)27-15-3-6-17(33-2)7-4-15/h3-8,11,18,20,22,24,29H,9-10,12-14H2,1-2H3,(H,26,30)(H2,27,28,31)/t18-,20+,22+,24-/m1/s1	485.531	DSSRCRDYJCNLRE-HJBWUJCXSA-N	C25H31N3O7	COCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)OC				lincs	LSM-34311;	;formula	C25H31N3O7
chebi:93351				2-[4-(2-furanylmethylidene)-2,5-dioxo-1-imidazolidinyl]-N-(4-methylphenyl)acetamide		CC1=CC=C(C=C1)NC(=O)CN2C(=O)C(=CC3=CC=CO3)NC2=O	InChI=1S/C17H15N3O4/c1-11-4-6-12(7-5-11)18-15(21)10-20-16(22)14(19-17(20)23)9-13-3-2-8-24-13/h2-9H,10H2,1H3,(H,18,21)(H,19,23)	C17H15N3O4	325.319	MVFGYEGISABJBI-UHFFFAOYSA-N				lincs	LSM-3724;	;formula	C17H15N3O4
chebi:38795				pteroic acids				chebi:25384		formula	
chebi:110416				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=C4F	YAXGDUBZOVIXTE-HSSHKJKNSA-N	InChI=1S/C22H25FN2O6S/c1-32(28,29)25-14-6-7-19-16(8-14)17-9-15(30-20(12-26)22(17)31-19)10-21(27)24-11-13-4-2-3-5-18(13)23/h2-8,15,17,20,22,25-26H,9-12H2,1H3,(H,24,27)/t15-,17-,20-,22+/m0/s1	464.509	C22H25FN2O6S		chebi:35358		lincs	LSM-21864;	;formula	C22H25FN2O6S
chebi:74723				3,6-diaminoacridine dihydrochloride		3-amino-6-ammonioacridinium dichloride	acridine-3,6-diamine dihydrochloride	3,6-diaminoacridinium chloride hydrochloride	proflavine dihydrochloride	Cl.Cl.Nc1ccc2cc3ccc(N)cc3nc2c1	InChI=1S/C13H11N3.2ClH/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;;/h1-7H,14-15H2;2*1H	YHIHFKAEJAVELI-UHFFFAOYSA-N	282.16800	C13H13Cl2N3	proflavin.2HCl				cas	531-73-7;	;pmid	7009393	4639267;	;formula	C13H13Cl2N3
chebi:32005				Pipemidic acid trihydrate		Pipemidic acid trihydrate	C14H17N5O3.3H2O				cas	72571-82-5;	;kegg	D01531;	;formula	C14H17N5O3.3H2O
chebi:4311				Damascenine		Damascenine	ZRWJIZYZTLTXJI-UHFFFAOYSA-N	195.216	InChI=1S/C10H13NO3/c1-11-9-7(10(12)14-3)5-4-6-8(9)13-2/h4-6,11H,1-3H3	CNc1c(OC)cccc1C(=O)OC	C10H13NO3		chebi:25238		cas	483-64-7;	;kegg	C10588;	;knapsack	C00002333;	;formula	C10H13NO3
chebi:129995				(6S,7R,8R)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C18H22N2O2/c21-11-16-18(15-9-19-10-17(22)20(15)16)14-7-5-13(6-8-14)12-3-1-2-4-12/h3,5-8,15-16,18-19,21H,1-2,4,9-11H2/t15-,16+,18-/m1/s1	BAFUBLVGEUEBCN-SOLBZPMBSA-N	C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CNCC(=O)N4[C@H]3CO	C18H22N2O2	298.380				lincs	LSM-41546;	;formula	C18H22N2O2
chebi:115223				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		468.546	C25H32N4O5	InChI=1S/C25H32N4O5/c1-16-13-29(25(32)21-8-6-7-11-26-21)17(2)15-34-22-10-9-19(27-18(3)30)12-20(22)24(31)28(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3	AMWULHWHNZGRQW-YGKZAACZSA-N		chebi:24995		lincs	LSM-26681;	;formula	C25H32N4O5
chebi:30404		chebi:30403	chebi:30406	chebi:39830	chebi:44012	chebi:25374	chebi:45054	chebi:30405		molybdopterin guanine dinucleotide		740.55956	2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE	VQAGYJCYOLHZDH-ILXWUORBSA-N	dtpp-mGDP	MOLYBDOPTERIN GUANOSINE DINUCLEOTIDE	H2Dtpp-mGDP	[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c1nc(N)[nH]c3=O)O2	5'-O-[{[({[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine	InChI=1S/C20H26N10O13P2S2/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34/h3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33)/t4-,5-,6+,9-,10-,17-,18-/m1/s1	GUANOSINE-5'-DIPHOSPHATE PTERIN MOIETY OF MOLYBDOPTERIN GUANOSINE DINUCLEOTIDE	C20H26N10O13P2S2		chebi:37146		cas	128007-95-4;	;pdbechem	MGD	2MD	PGD;	;come	MOL000076;	;formula	C20H26N10O13P2S2
chebi:127775				(6S,7R,8R)-8-(hydroxymethyl)-7-[4-(4-methoxyphenyl)phenyl]-4-(phenylmethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		428.524	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)CC5=CC=CC=C5	InChI=1S/C27H28N2O3/c1-32-23-13-11-21(12-14-23)20-7-9-22(10-8-20)27-24-16-28(15-19-5-3-2-4-6-19)17-26(31)29(24)25(27)18-30/h2-14,24-25,27,30H,15-18H2,1H3/t24-,25+,27-/m1/s1	XSDFHOHDMKHWQT-CMTIAEDTSA-N	C27H28N2O3				lincs	LSM-39332;	;formula	C27H28N2O3
chebi:93491				9H-pyrido[3,4-b]indole-3-carboxylic acid propyl ester		WGRVAGIQTHEEQW-UHFFFAOYSA-N	C15H14N2O2	CCCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2	254.284	InChI=1S/C15H14N2O2/c1-2-7-19-15(18)13-8-11-10-5-3-4-6-12(10)17-14(11)9-16-13/h3-6,8-9,17H,2,7H2,1H3				lincs	LSM-3910;	;formula	C15H14N2O2
chebi:133844				22-deacetylyanuthone A		C/C(=C\\CC\\C(\\C)=C\\C[C@]12C(C=C([C@H]([C@H]1O2)O)CO)=O)/CCC=C(C)C	360.488	C22H32O4	InChI=1S/C22H32O4/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-22-19(24)13-18(14-23)20(25)21(22)26-22/h7,9,11,13,20-21,23,25H,5-6,8,10,12,14H2,1-4H3/b16-9+,17-11+/t20-,21-,22+/m1/s1	NXKIAZOEVGWPKT-UXNGKKSFSA-N		chebi:133075		formula	C22H32O4
chebi:87412				N-tetracosanoylglycinate		C(CCCCCCC(=O)NCC([O-])=O)CCCCCCCCCCCCCCCC	N-tetracosanoylglycinate	N-lignoceroylglycinate	424.681	InChI=1S/C26H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(28)27-24-26(29)30/h2-24H2,1H3,(H,27,28)(H,29,30)/p-1	(tetracosanoylamino)acetate	C26H50NO3	ALGJSAHUUYIAIZ-UHFFFAOYSA-M		chebi:57670		pmid	12810727;	;formula	C26H50NO3
chebi:76643				(2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA		1078.00700	InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4,7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36-,37-,38+,42-/m1/s1	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	HGVXUTAEZALTIG-HKHRKLHHSA-N	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,7Z,10Z,13Z,16Z,19Z)-docosa-2,7,10,13,16,19-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-coenzyme A	C43H66N7O17P3S		chebi:33184	chebi:51006		formula	C43H66N7O17P3S
chebi:88402				Vanilpyruvic acid		InChI=1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)	COC1=C(C=CC(=C1)CC(=O)C(=O)O)O	210.184	C10H10O5	Vanil pyruvic acid	YGQHQTMRZPHIBB-UHFFFAOYSA-N	3-(4-hydroxy-3-methoxyphenyl)-2-oxopropanoic acid		chebi:35910		cas	1081-71-6;	;hmdb	HMDB11714;	;pmid	16288991;	;formula	C10H10O5
chebi:97995				N-[(1S,3S,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C31H30N2O7	DMKXNQOLMYQXCN-DDPIJVRDSA-N	C1CN(CC2=CC=CC=C21)C(=O)C[C@@H]3C[C@@H]4[C@H]([C@@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)C6=CC7=C(C=C6)OCO7	542.580	InChI=1S/C31H30N2O7/c34-16-28-30-24(13-22(39-28)14-29(35)33-10-9-18-3-1-2-4-20(18)15-33)23-12-21(6-8-25(23)40-30)32-31(36)19-5-7-26-27(11-19)38-17-37-26/h1-8,11-12,22,24,28,30,34H,9-10,13-17H2,(H,32,36)/t22-,24-,28-,30+/m0/s1				lincs	LSM-9374;	;formula	C31H30N2O7
chebi:99563				2-[(3S,6aS,8R,10aS)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		495.634	BTHNBOLPOQRYCE-PABCKOPISA-N	InChI=1S/C24H37N3O6S/c28-19-16-27(34(30,31)21-7-3-1-4-8-21)22-10-9-20(33-23(22)18-32-17-19)15-24(29)25-11-14-26-12-5-2-6-13-26/h1,3-4,7-8,19-20,22-23,28H,2,5-6,9-18H2,(H,25,29)/t19-,20+,22-,23+/m0/s1	C24H37N3O6S	C1CCN(CC1)CCNC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3S(=O)(=O)C4=CC=CC=C4)O		chebi:35358		lincs	LSM-10942;	;formula	C24H37N3O6S
chebi:123797				N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	589.746	InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h6-8,12-15,17,21-23,28,31,34H,9-11,16,18-20H2,1-5H3/t21-,22+,23+,28+/m1/s1	SCSZUZCJLHTTSJ-FZVPRWPTSA-N	C30H43N3O7S		chebi:24995		lincs	LSM-35239;	;formula	C30H43N3O7S
chebi:77419				(E)-4-hydroxynon-2-enal dimethyl acetal		(2E)-1,1-dimethoxynon-2-en-4-ol	4-hydroxy-trans-2-nonenal-dimethylacetal	InChI=1S/C11H22O3/c1-4-5-6-7-10(12)8-9-11(13-2)14-3/h8-12H,4-7H2,1-3H3/b9-8+	ATGIHMSJAARJTF-CMDGGOBGSA-N	CCCCCC(O)\\C=C\\C(OC)OC	C11H22O3	HNE-DMA	trans-4-hydroxy-2-nonenal dimethylacetal	202.29060		chebi:35681		cas	109296-10-8;	;reaxys	4661555;	;formula	C11H22O3;	;pmid	17263910
chebi:115615				3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylic acid ethyl ester		278.261	C13H14N2O5	CCOC(=O)C1=NC(=NO1)C2=CC(=C(C=C2)OC)OC	InChI=1S/C13H14N2O5/c1-4-19-13(16)12-14-11(15-20-12)8-5-6-9(17-2)10(7-8)18-3/h5-7H,4H2,1-3H3	UAOQPEANZVBDPV-UHFFFAOYSA-N				lincs	LSM-27072;	;formula	C13H14N2O5
chebi:108292				N-[3-(2-methoxyphenyl)-1-methyl-4-oxo-2-quinolinyl]-2-methylpropanamide		InChI=1S/C21H22N2O3/c1-13(2)21(25)22-20-18(15-10-6-8-12-17(15)26-4)19(24)14-9-5-7-11-16(14)23(20)3/h5-13H,1-4H3,(H,22,25)	WITCPHUEQLJCKH-UHFFFAOYSA-N	CC(C)C(=O)NC1=C(C(=O)C2=CC=CC=C2N1C)C3=CC=CC=C3OC	C21H22N2O3	350.412				lincs	LSM-19669;	;formula	C21H22N2O3
chebi:70788				pentalenolactone E(1-)		(4aR,7aS,9aR)-6,6-dimethyl-4-methylene-3-oxo-1,3,4,5,6,7,7a,9a-octahydropentaleno[1,6a-c]pyran-9-carboxylate	VDWJABPVVAYLBS-BPYAMOTFSA-M	pentalenolactone E	InChI=1S/C15H18O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,9,11H,1,5-7H2,2-3H3,(H,16,17)/p-1/t9-,11+,15-/m1/s1	[H][C@@]12CC(C)(C)C[C@@]11C(=C)C(=O)OC[C@@]1([H])C(=C2)C([O-])=O	pentalenolactone E anion	C15H17O4	261.29310		chebi:35757		metacyc	CPD-13632;	;formula	C15H17O4;	;pmid	21250661
chebi:104235				2-(4-chlorophenoxy)butanoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester		337.842	CCC(C(=O)OC1CC2CCC(C1)N2C)OC3=CC=C(C=C3)Cl	WTPAXDRULIZRDJ-UHFFFAOYSA-N	C18H24ClNO3	InChI=1S/C18H24ClNO3/c1-3-17(22-15-8-4-12(19)5-9-15)18(21)23-16-10-13-6-7-14(11-16)20(13)2/h4-5,8-9,13-14,16-17H,3,6-7,10-11H2,1-2H3		chebi:25384		lincs	LSM-15599;	;formula	C18H24ClNO3
chebi:15830		chebi:20808	chebi:2308		8-amino-7-oxononanoic acid		187.23622	CC(N)C(=O)CCCCCC(O)=O	8-Amino-7-oxononanoic acid	InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)	GUAHPAJOXVYFON-UHFFFAOYSA-N	C9H17NO3		chebi:35983	chebi:33709		kegg	C01092;	;knapsack	C00000758;	;formula	C9H17NO3;	;lipid_maps_instance	LMFA01060168
chebi:89779				TG(16:0/18:1(9Z)/18:2(9Z,12Z))[iso6]		TAG(16:0/18:1n9/18:2n6)	Tracylglycerol(16:0/18:1/18:2)	Tracylglycerol(16:0/18:1w9/18:2w6)	(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate	TAG(52:3)	Tracylglycerol(16:0/18:1n9/18:2n6)	Triacylglycerol	857.381	TG(16:0/18:1w9/18:2w6)	C55H100O6	KGLAHZTWGPHKFF-RISKEULASA-N	O(C(=O)CCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC	InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,52H,4-15,17-18,20-24,29-51H2,1-3H3/b19-16-,27-25-,28-26-/t52-/m1/s1	TG(52:3)	Tracylglycerol(52:3)	TG(16:0/18:1n9/18:2n6)	TG(16:0/18:1/18:2)	TAG(16:0/18:1/18:2)	Triglyceride	TAG(16:0/18:1w9/18:2w6)	1-Palmitoyl-2-oleoyl-3-linoleoyl-glycerol		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05384;	;metacyc	Triacylglycerols;	;formula	C55H100O6;	;pmid	20671299
chebi:52481				phenyl methylsulfonylmethanimidate		RZZRZVZUZXLYKU-UHFFFAOYSA-N	InChI=1S/C8H9NO3S/c1-13(10,11)8(9)12-7-5-3-2-4-6-7/h2-6,9H,1H3	1-(methylsulfonyl)-1-phenoxymethanimine	199.22700	C8H9NO3S	CS(=O)(=O)C(=N)Oc1ccccc1		chebi:52480		formula	C8H9NO3S
chebi:118352				N-[(2R,3S,6R)-6-[2-[[(4-chloroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide		C20H24ClN5O4	InChI=1S/C20H24ClN5O4/c21-13-1-3-14(4-2-13)25-20(29)24-8-7-15-5-6-16(18(12-27)30-15)26-19(28)17-11-22-9-10-23-17/h1-4,9-11,15-16,18,27H,5-8,12H2,(H,26,28)(H2,24,25,29)/t15-,16+,18+/m1/s1	OWGSILQKVGHWMO-RYRKJORJSA-N	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)NC2=CC=C(C=C2)Cl)CO)NC(=O)C3=NC=CN=C3	433.889				lincs	LSM-29801;	;formula	C20H24ClN5O4
chebi:53794				(4-hydroxy-3-nitrophenyl)acetate		C8H6NO5	4-hydroxy-3-nitrophenylacetate	Oc1ccc(CC([O-])=O)cc1[N+]([O-])=O	(4-hydroxy-3-nitrophenyl)acetate	2-(4-hydroxy-3-nitrophenyl)acetate	196.13690	InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)/p-1	QBHBHOSRLDPIHG-UHFFFAOYSA-M		chebi:35757		formula	C8H6NO5
chebi:64497				cspyrone B1		C10H10O6	AHSXBCFJMIOPSN-UHFFFAOYSA-N	C(=O)(O)CCC=1OC(C(=C(C1)O)C(=O)C)=O	226.183	3-(3-acetyl-4-hydroxy-2-oxo-2H-pyran-6-yl)propanoic acid	InChI=1S/C10H10O6/c1-5(11)9-7(12)4-6(16-10(9)15)2-3-8(13)14/h4,12H,2-3H2,1H3,(H,13,14)		chebi:51867	chebi:76224	chebi:35871	chebi:75885		pmid	20471846;	;formula	C10H10O6;	;reaxys	20529735
chebi:117434				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		454.516	InChI=1S/C25H30N2O6/c1-31-15-24(30)27-17-7-8-21-19(11-17)20-12-18(32-22(14-28)25(20)33-21)13-23(29)26-10-9-16-5-3-2-4-6-16/h2-8,11,18,20,22,25,28H,9-10,12-15H2,1H3,(H,26,29)(H,27,30)/t18-,20+,22-,25-/m0/s1	C25H30N2O6	CMSFJVGZZAIMOJ-GPYREICYSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCCC4=CC=CC=C4				lincs	LSM-28883;	;formula	C25H30N2O6
chebi:107426				2-chloro-N-[4-(N-propan-2-ylanilino)phenyl]acetamide		InChI=1S/C17H19ClN2O/c1-13(2)20(15-6-4-3-5-7-15)16-10-8-14(9-11-16)19-17(21)12-18/h3-11,13H,12H2,1-2H3,(H,19,21)	JTAXNZDNUBCRFI-UHFFFAOYSA-N	CC(C)N(C1=CC=CC=C1)C2=CC=C(C=C2)NC(=O)CCl	302.799	C17H19ClN2O				lincs	LSM-18780;	;formula	C17H19ClN2O
chebi:111810				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclohexanecarboxamide		LSKFJJLXCXBANC-LGVUCKNBSA-N	InChI=1S/C31H42N4O6/c1-20-17-35(21(2)19-36)30(38)25-11-8-12-26(33-29(37)22-9-6-5-7-10-22)28(25)41-27(20)18-34(3)31(39)32-23-13-15-24(40-4)16-14-23/h8,11-16,20-22,27,36H,5-7,9-10,17-19H2,1-4H3,(H,32,39)(H,33,37)/t20-,21-,27-/m1/s1	C31H42N4O6	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	566.690				lincs	LSM-23223;	;formula	C31H42N4O6
chebi:128902				2-(dimethylamino)-N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylacetamide		397.534	C19H31N3O4S	KFSCSKZDNNPRDI-ZIFCJYIRSA-N	InChI=1S/C19H31N3O4S/c1-14(2)21(18(24)12-20(3)4)11-16-19(15-9-7-6-8-10-15)17(13-23)22(16)27(5,25)26/h6-10,14,16-17,19,23H,11-13H2,1-5H3/t16-,17+,19-/m1/s1	CC(C)N(C[C@@H]1[C@H]([C@@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)CN(C)C				lincs	LSM-40454;	;formula	C19H31N3O4S
chebi:108256				2-[4-chloro-2-methyl-5-(2-pyridinylsulfamoyl)phenoxy]acetamide		InChI=1S/C14H14ClN3O4S/c1-9-6-10(15)12(7-11(9)22-8-13(16)19)23(20,21)18-14-4-2-3-5-17-14/h2-7H,8H2,1H3,(H2,16,19)(H,17,18)	355.798	KCMVDXWJEYEPFA-UHFFFAOYSA-N	CC1=CC(=C(C=C1OCC(=O)N)S(=O)(=O)NC2=CC=CC=N2)Cl	C14H14ClN3O4S		chebi:35358		lincs	LSM-19633;	;formula	C14H14ClN3O4S
chebi:85447				O-dodecadienoyl-L-carnitine		O-dodecanedioyl-L-carnitines	C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O	373.4843	O-dodecanedioyl-(R)-carnitine	C19H35NO6	O-dodecanedioyl-(R)-carnitines		chebi:75659		formula	C19H35NO6
chebi:31586				Exametazime		C13H28N4O2	Exametazime				cas	105613-48-7;	;kegg	D01109;	;formula	C13H28N4O2
chebi:35017				ticarcillin disodium		C15H14N2O6S2.2Na	disodium 6beta-{[(2R)-2-carboxylato-2-thiophen-3-ylacetyl]amino}-2,2-dimethylpenam-3alpha-carboxylate	Ticarcillin disodium	Aerugipen	ticarcillin sodium	428.39308	C15H14N2Na2O6S2	disodium (2S,5R,6R)-6-{[(2R)-2-carboxylato-2-thiophen-3-ylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	InChI=1S/C15H16N2O6S2.2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/p-2/t7-,8-,9+,12-;;/m1../s1	Ticarpen	N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-3-thiophenemalonamic acid disodium salt	ZBBCUBMBMZNEME-QBGWIPKPSA-L	Ticar	[Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C([O-])=O)c1ccsc1)C([O-])=O				cas	4697-14-7;	;beilstein	5722397;	;kegg	D02241	C14021;	;formula	C15H14N2Na2O6S2	C15H14N2O6S2.2Na
chebi:33094				(S)-3-aminoisobutyric acid		InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1	L-3-amino-isobutanoic acid	C4H9NO2	(S)-beta-aminoisobutyric acid	(2S)-3-amino-2-methylpropanoic acid	C[C@@H](CN)C(O)=O	(S)-3-amino-2-methylpropanoic acid	103.11980	(S)-3-amino-isobutyric acid	L-3-amino-isobutyric acid	QCHPKSFMDHPSNR-VKHMYHEASA-N	(S)-3-amino-isobutanoic acid		chebi:27389	chebi:33706		beilstein	2409583;	;pdbechem	BIB;	;kegg	C03284;	;formula	C4H9NO2
chebi:73155				trienoic fatty acid		trienoic fatty acids		chebi:26208	chebi:53339		pmid	11115886;	;formula	
chebi:67928				kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside		kaempferol-3,7- di-beta-D-glucopyranoside	3-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside	C27H30O16	3,7-bis(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	paeonoside	XFFQVRFGLSBFON-DEFKTLOSSA-N	InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3=O)[C@H](O)[C@@H](O)[C@@H]1O	610.51750		chebi:22798		pmid	21466157	19768983;	;formula	C27H30O16;	;reaxys	1339818
chebi:88395				DG(18:1(11Z)/18:3(9Z,12Z,15Z)/0:0)		Diacylglycerol(36:4)	(2S)-1-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	DG(36:4)	Diacylglycerol(18:1n7/18:3n3)	Diacylglycerol(18:1/18:3)	SFLFQNGUCOGMHS-RZRYPVESSA-N	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18,20,37,40H,3-5,7,9-11,16-17,19,21-36H2,1-2H3/b8-6-,14-12-,15-13-,20-18-/t37-/m0/s1	C39H68O5	Diacylglycerol	Diglyceride	DG(18:1n7/18:3n3)	616.956	DAG(18:1n7/18:3n3)	DG(18:1/18:3)	DAG(36:4)	1-Vaccenoyl-2-alpha-linolenoyl-sn-glycerol	DAG(18:1/18:3)	1-Vaccenoyl-2-a-linolenoyl-sn-glycerol	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	Diacylglycerol(18:1w7/18:3w3)	DAG(18:1w7/18:3w3)	DG(18:1w7/18:3w3)		chebi:18035		hmdb	HMDB07192;	;pmid	20671299;	;formula	C39H68O5
chebi:103106				4-methoxy-N-[(5R,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C28H37N3O7	527.610	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	InChI=1S/C28H37N3O7/c1-18-14-31(26(32)17-35-4)19(2)16-38-24-13-21(29-27(33)20-7-10-22(36-5)11-8-20)9-12-23(24)28(34)30(3)15-25(18)37-6/h7-13,18-19,25H,14-17H2,1-6H3,(H,29,33)/t18-,19-,25+/m1/s1	YQOYUVQVCGNRJC-RRQZXNHTSA-N		chebi:24995		lincs	LSM-14451;	;formula	C28H37N3O7
chebi:77565				2,3,7,8-tetrabromodibenzodioxine		C12H4Br4O2	2,3,7,8-Tetrabromodibenzo-4-dioxin	Brc1cc2Oc3cc(Br)c(Br)cc3Oc2cc1Br	InChI=1S/C12H4Br4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H	499.77500	2,3,7,8-TBDD	2,3,7,8-Tetrabromodibenzo-p-dioxin	2,3,7,8-Tetrabromodibenzodioxin	JZLQUWSWOJPCAK-UHFFFAOYSA-N	2,3,7,8-tetrabromooxanthrene				beilstein	273317;	;cas	50585-41-6;	;reaxys	273317;	;formula	C12H4Br4O2;	;pmid	8484261	19660807	1494962
chebi:68753				19-O-acetylchaetoglobosin B		578.73880	C34H46N2O6	InChI=1S/C34H46N2O6/c1-18-9-8-11-25-31(40)21(4)20(3)30-27(16-23-17-35-26-12-7-6-10-24(23)26)36-33(41)34(25,30)29(39)14-13-28(38)32(19(2)15-18)42-22(5)37/h8,11,13-15,18,23-27,30-32,35,40H,6-7,9-10,12,16-17H2,1-5H3,(H,36,41)/b11-8+,14-13+,19-15-/t18-,23?,24?,25-,26?,27-,30-,31+,32+,34+/m0/s1	KEASCBIRCSDTTJ-OYFMJGFWSA-N	[H][C@@]12\\C=C\\C[C@H](C)\\C=C(C)/[C@@H](OC(C)=O)C(=O)\\C=C\\C(=O)[C@]11C(=O)N[C@@H](CC3CNC4CCCCC34)[C@]1([H])C(C)=C(C)[C@H]2O				chemspider	23314435;	;ctx	c6154;	;formula	C34H46N2O6
chebi:118142				N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-2-(2-pyridinyl)acetamide		COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)CC3=CC=CC=N3	C22H29N3O6S	AOROBJTWHRZKJU-NRSPTQNISA-N	463.549	InChI=1S/C22H29N3O6S/c1-30-17-5-8-19(9-6-17)32(28,29)25-20-10-7-18(31-21(20)15-26)11-13-24-22(27)14-16-4-2-3-12-23-16/h2-6,8-9,12,18,20-21,25-26H,7,10-11,13-15H2,1H3,(H,24,27)/t18-,20-,21+/m1/s1				lincs	LSM-29591;	;formula	C22H29N3O6S
chebi:133686				5-bromotryptophan		KZDNJQUJBMDHJW-UHFFFAOYSA-N	283.121	C11H11BrN2O2	InChI=1S/C11H11BrN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)	C1(=CNC2=C1C=C(C=C2)Br)CC(C(O)=O)N	2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid	5-bromotryptophan		chebi:83925	chebi:22930		cas	6548-09-0;	;reaxys	5280904;	;formula	C11H11BrN2O2
chebi:68266				Platencin A11 methyl ester		UQTMBBQISVQTGO-BXNMXXHVSA-N	473.51550	[H][C@@]12CC[C@]3(C[C@]1(O)CO)C=CC(=O)[C@@](C)(CCC(=O)Nc1c(O)ccc(C(=O)OC)c1O)[C@]3([H])C2	C25H31NO8	InChI=1S/C25H31NO8/c1-23(8-7-19(30)26-20-16(28)4-3-15(21(20)31)22(32)34-2)17-11-14-5-9-24(17,10-6-18(23)29)12-25(14,33)13-27/h3-4,6,10,14,17,27-28,31,33H,5,7-9,11-13H2,1-2H3,(H,26,30)/t14-,17-,23-,24+,25-/m0/s1				pmid	21214253;	;formula	C25H31NO8
chebi:52299				ToTo-3		InChI=1S/C55H62N6S2.4HI/c1-56(2)44(24-18-38-60-40-36-42(46-26-7-9-28-48(46)60)20-15-34-54-58(5)50-30-11-13-32-52(50)62-54)22-17-23-45(57(3)4)25-19-39-61-41-37-43(47-27-8-10-29-49(47)61)21-16-35-55-59(6)51-31-12-14-33-53(51)63-55;;;;/h7-16,20-21,26-37,40-41H,17-19,22-25,38-39H2,1-6H3;4*1H/q+4;;;;/p-4	[I-].[I-].[I-].[I-].[H]C(=Cc1cc[n+](CCCC(CCCC(CCC[n+]2ccc(C([H])=CC([H])=C3Sc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12)C([H])=C1Sc2ccccc2N1C	ZHCARZIOVPWZCF-UHFFFAOYSA-J	2,2'-{[4,8-bis(dimethyliminio)undecane-1,11-diyl]bis[quinolin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzothiazol-3-ium) tetraiodide	C55H62I4N6S2	1,1'-(1,3-propanediylbis((dimethyliminio)-3,1-propanediyl))bis(4-(3-(3-methyl-2(3H)-benzothiazolylidene)-1-propenyl)quinolinium) tetraiodide	1,1'-[4,8-bis(dimethyliminio)undecane-1,11-diyl]bis{4-[3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]quinolinium} tetraiodide	1378.86900				cas	166196-17-4;	;formula	C55H62I4N6S2
chebi:128972				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CNC)[C@H](C)CO	InChI=1S/C23H30N4O4/c1-15-13-27(16(2)14-28)22(29)19-11-18(9-10-20(19)31-21(15)12-24-3)26-23(30)25-17-7-5-4-6-8-17/h4-11,15-16,21,24,28H,12-14H2,1-3H3,(H2,25,26,30)/t15-,16+,21+/m0/s1	C23H30N4O4	XZCLZSCKQUIJEK-GCKMJXCFSA-N	426.510				lincs	LSM-40524;	;formula	C23H30N4O4
chebi:104929				2-[2-[[[1-(1H-imidazol-5-ylsulfonyl)-3-piperidinyl]-oxomethyl]amino]-4-thiazolyl]acetic acid ethyl ester		C16H21N5O5S2	InChI=1S/C16H21N5O5S2/c1-2-26-14(22)6-12-9-27-16(19-12)20-15(23)11-4-3-5-21(8-11)28(24,25)13-7-17-10-18-13/h7,9-11H,2-6,8H2,1H3,(H,17,18)(H,19,20,23)	427.501	UQISEIMHWNPEJV-UHFFFAOYSA-N	CCOC(=O)CC1=CSC(=N1)NC(=O)C2CCCN(C2)S(=O)(=O)C3=CN=CN3		chebi:48592		lincs	LSM-16292;	;formula	C16H21N5O5S2
chebi:81206				Uncarine F		368.42630	COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@@]4([C@H]3C[C@H]12)C(=O)Nc1ccccc41	InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18+,21+/m0/s1	C21H24N2O4	JMIAZDVHNCCPDM-PMJXBNNDSA-N				cas	14019-66-0;	;kegg	C17598;	;formula	C21H24N2O4
chebi:28338		chebi:21916	chebi:7534		alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer		Neu5Ac-alpha2->8Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->4GlcNAc-beta1->3LacCer		chebi:36543		kegg	C06288;	;formula	
chebi:82210				Monuron-TCA		Monuron TCA	OC(=O)C(Cl)(Cl)Cl.CN(C)C(=O)Nc1ccc(Cl)cc1	362.03700	C11H12Cl4N2O3	DUQGREMIROGTTD-UHFFFAOYSA-N	InChI=1S/C9H11ClN2O.C2HCl3O2/c1-12(2)9(13)11-8-5-3-7(10)4-6-8;3-2(4,5)1(6)7/h3-6H,1-2H3,(H,11,13);(H,6,7)				cas	140-41-0;	;kegg	C19088;	;formula	C11H12Cl4N2O3
chebi:116782				2-[(6-methyl-4-spiro[3,4-dihydro-2H-1-benzopyran-2,1'-cyclopentane]yl)thio]-N-(2-phenylethyl)acetamide		CC1=CC2=C(C=C1)OC3(CCCC3)CC2SCC(=O)NCCC4=CC=CC=C4	VTXLZSURMFOLII-UHFFFAOYSA-N	InChI=1S/C24H29NO2S/c1-18-9-10-21-20(15-18)22(16-24(27-21)12-5-6-13-24)28-17-23(26)25-14-11-19-7-3-2-4-8-19/h2-4,7-10,15,22H,5-6,11-14,16-17H2,1H3,(H,25,26)	C24H29NO2S	395.560				lincs	LSM-28234;	;formula	C24H29NO2S
chebi:59326				prostaglandin carboxylic acid anion		prostaglandin carboxylic acid anions		chebi:62943	chebi:28868		formula	
chebi:125792				N-[(2R,3R)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C30H37N5O6	InChI=1S/C30H37N5O6/c1-18-15-35(19(2)17-36)29(38)24-14-23(31-27(37)13-22-9-7-6-8-10-22)11-12-25(24)40-26(18)16-34(5)30(39)32-28-20(3)33-41-21(28)4/h6-12,14,18-19,26,36H,13,15-17H2,1-5H3,(H,31,37)(H,32,39)/t18-,19-,26+/m1/s1	563.646	KBNILDCQMNAARZ-UDCNLSRBSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@H](C)CO		chebi:22160		lincs	LSM-37361;	;formula	C30H37N5O6
chebi:76532				(2E,11Z,14Z)-icosatrienoyl-CoA		(2E,11Z,14Z)-eicosatrienoyl-CoA	1056.00200	JLHULLPFTGLIGF-DBYUABGNSA-N	(2E,11Z,14Z)-eicosatrienoyl-coenzyme A	C41H68N7O17P3S	(2E,11Z,14Z)-icosatrienoyl-coenzyme A	CCCCC\\C=C/C\\C=C/CCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,20-21,28-30,34-36,40,51-52H,4-7,10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,11Z,14Z)-icosa-2,11,14-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:33184	chebi:51006		formula	C41H68N7O17P3S
chebi:38363				hept-6-enoic acid		InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h2H,1,3-6H2,(H,8,9)	128.16898	6-heptenoic acid	C7H12O2	RWNJOXUVHRXHSD-UHFFFAOYSA-N	6-heptenoic acids	hept-6-enoic acid	epsilon-heptenoic acids	OC(=O)CCCCC=C	hept-6-enoic acids	epsilon-heptenoic acid		chebi:36151		cas	1119-60-4;	;formula	C7H12O2;	;lipid_maps_instance	LMFA01030016
chebi:115389				N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C22H35N3O4/c1-7-8-21(26)23-17-9-10-19-18(11-17)22(27)25(5)13-20(28-6)15(2)12-24(4)16(3)14-29-19/h9-11,15-16,20H,7-8,12-14H2,1-6H3,(H,23,26)/t15-,16+,20+/m1/s1	C22H35N3O4	405.532	IKJJLFFXKGXEKB-GUXCAODWSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C)C		chebi:24995		lincs	LSM-26846;	;formula	C22H35N3O4
chebi:76074				1-O-stearoyl-N-acetylsphingosine		1-stearoyl-N-acetylsphingosine	607.99050	(2S,3R,4E)-2-acetamido-3-hydroxyoctadec-4-en-1-yl stearate	(2S,3R,4E)-2-acetamido-3-hydroxyoctadec-4-en-1-yl octadecanoate	GQVQVSKCUMRWET-PQCGLYSKSA-N	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	1-octadecanoyl-N-acetylsphingosine	C38H73NO4	InChI=1S/C38H73NO4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-38(42)43-34-36(39-35(3)40)37(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h30,32,36-37,41H,4-29,31,33-34H2,1-3H3,(H,39,40)/b32-30+/t36-,37+/m0/s1	1-O-octadecanoyl-N-acetylsphingosine		chebi:84483		formula	C38H73NO4
chebi:38635		chebi:40596	chebi:1590	chebi:21828		3-methyladenine		3-methyl-3H-purin-6-amine	InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3	FSASIHFSFGAIJM-UHFFFAOYSA-N	Cn1cnc(N)c2ncnc12	3-Methyladenine	3-METHYL-3H-PURIN-6-YLAMINE	149.15348	3-methyl-3H-adenine	6-amino-3-methylpurine	3-methyladenine	C6H7N5				lincs	LSM-4733;	;kegg	C00913;	;formula	C6H7N5	149.15348;	;beilstein	146087;	;reaxys	6503822	146087;	;pdbechem	ADK;	;metacyc	3-Methyl-Adenines;	;cas	5142-23-4;	;hmdb	HMDB11600;	;gmelin	279109;	;drugbank	DB04104;	;pmid	24830781	23819759	25708950	16139832	22770225	24297644
chebi:87350				(20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoate		InChI=1S/C38H66O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38(39)40/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-37H2,1H3,(H,39,40)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18-	553.92200	AXFLUKXDXHPZBO-WMPRHZDHSA-M	C38H65O2	(20Z,23Z,26Z,29Z,32Z)-octatriaconta-20,23,26,29,32-pentaenoate	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCC([O-])=O		chebi:78094		formula	C38H65O2
chebi:60841				2,3-dihydro-3-hydroxyanthranilic acid		6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid	InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)	NC1C(O)C=CC=C1C(O)=O	2-amino-2,3-dihydro-3-hydroxybenzoic acid	155.15130	XBTXTLKLSHACSS-UHFFFAOYSA-N	C7H9NO3		chebi:33709	chebi:22478		formula	C7H9NO3
chebi:130746				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		InChI=1S/C37H55N3O6/c1-26-22-40(27(2)25-41)37(43)33-21-31(38-36(42)30-12-7-6-8-13-30)16-19-34(33)46-28(3)11-9-10-20-45-35(26)24-39(4)23-29-14-17-32(44-5)18-15-29/h14-19,21,26-28,30,35,41H,6-13,20,22-25H2,1-5H3,(H,38,42)/t26-,27+,28-,35-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	UVSCGJDGVAXROK-FOWIORFYSA-N	C37H55N3O6	637.851		chebi:24995		lincs	LSM-42295;	;formula	C37H55N3O6
chebi:34372				4,4'-sulfonyldiphenol		4,4'-sulfonyldiphenol	1,1'-Sulfonylbis(4-hydroxybenzene)	Oc1ccc(cc1)S(=O)(=O)c1ccc(O)cc1	4,4'-Dihydroxydiphenyl sulfone	C12H10O4S	Bis(p-hydroxyphenyl) sulfone	250.27000	Bisphenol S	DHDPhS	Bis(4-hydroxyphenyl) sulfone	VPWNQTHUCYMVMZ-UHFFFAOYSA-N	InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H				wikipedia	Bisphenol_S;	;kegg	C14216;	;formula	C12H10O4S;	;cas	80-09-1;	;pmid	23806087	22591511	11707948	26867649	27213244	27241191	26994432	26822215	27003841	27273607;	;reaxys	2052954
chebi:82403				Benzo[c]fluorene		InChI=1S/C17H12/c1-3-7-15-12(5-1)9-10-14-11-13-6-2-4-8-16(13)17(14)15/h1-10H,11H2	7H-Benzo[c]fluorene	FRIJWEQBTIZQMD-UHFFFAOYSA-N	C1c2ccccc2-c2c1ccc1ccccc21	C17H12	216.27720				cas	205-12-9;	;kegg	C19344;	;formula	C17H12
chebi:100560				1-[(2S,3R)-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea		InChI=1S/C25H34FN3O5/c1-17(12-29(18(2)15-30)25(31)27-21-8-6-20(26)7-9-21)24(32-4)14-28(3)13-19-5-10-22-23(11-19)34-16-33-22/h5-11,17-18,24,30H,12-16H2,1-4H3,(H,27,31)/t17-,18+,24-/m0/s1	DMFJOGMIMQDBLX-RHGYRFJNSA-N	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)CC2=CC3=C(C=C2)OCO3)OC	475.554	C25H34FN3O5				lincs	LSM-11934;	;formula	C25H34FN3O5
chebi:75212				dazomet		2-thio-3,5-dimethyltetrahydro-1,3,5-thiadiazine	QAYICIQNSGETAS-UHFFFAOYSA-N	NSC 4737	3,5-dimethyltetrahydro-1,3,5-thiadiazine-2-thione	3,5-dimethyltetrahydro-1,3,5-2H-thiadiazine-2-thione	UCC 974	3,5-dimethyl-1,3,5-(2H)-tetrahydrothiadiazine-2-thione	CN1CSC(=S)N(C)C1	Crag 974	3,5-dimethyl-1,3,5-thiadiazinane-2-thione	Dazoberg	3,5-dimethyltetrahydro-2H-1,3,5-thiadiazine-2-thione	162.27600	Basamid	dimethylformocarbothialdine	Mylone	Tiazon	DMTT	3,5-dimethyl-2-thionotetrahydro-1,3,5-thiadiazine	tetrahydro-2H-3,5-dimethyl-1,3,5-thiadiazine-2-thione	tetrahydro-3,5-dimethyl-2H-1,3,5-thiadiazine-2-thione	InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3	C5H10N2S2				cas	533-74-4;	;kegg	C18457;	;formula	C5H10N2S2;	;agr	IND44217344	IND43742540	IND89053727	IND90028778;	;pmid	22522815	4736772	22228481	18399425	786239;	;reaxys	116039
chebi:117618				1-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C34H52N4O6	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	InChI=1S/C34H52N4O6/c1-23(2)35-34(41)36-28-13-16-31-30(18-28)33(40)38(25(4)22-39)19-24(3)32(43-17-9-8-10-26(5)44-31)21-37(6)20-27-11-14-29(42-7)15-12-27/h11-16,18,23-26,32,39H,8-10,17,19-22H2,1-7H3,(H2,35,36,41)/t24-,25+,26+,32+/m1/s1	612.801	JCVAFPCEYZSYDX-UJFVLINRSA-N		chebi:24995		lincs	LSM-29067;	;formula	C34H52N4O6
chebi:109740				N-(1,7-dimethyl-3-pyrazolo[3,4-b]quinolinyl)butanamide		282.341	C16H18N4O	CCCC(=O)NC1=NN(C2=C1C=C3C=CC(=CC3=N2)C)C	InChI=1S/C16H18N4O/c1-4-5-14(21)18-15-12-9-11-7-6-10(2)8-13(11)17-16(12)20(3)19-15/h6-9H,4-5H2,1-3H3,(H,18,19,21)	KIWKLFHHVGFZFN-UHFFFAOYSA-N				lincs	LSM-21168;	;formula	C16H18N4O
chebi:52038				DY-480XL		InChI=1S/C26H30N2O7S/c1-3-27(4-2)22-12-9-19-16-20(26(31)35-24(19)17-22)10-11-21-13-14-23(36(32,33)34)18-28(21)15-7-5-6-8-25(29)30/h9-14,16-18H,3-8,15H2,1-2H3,(H-,29,30,32,33,34)	C26H30N2O7S	1-(5-carboxypentyl)-6-{2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]ethenyl}pyridinium-3-sulfonate	XWKHECGJHWMWTB-UHFFFAOYSA-N	514.59100	[H]C(=C([H])c1cc2ccc(cc2oc1=O)N(CC)CC)c1ccc(c[n+]1CCCCCC(O)=O)S([O-])(=O)=O				formula	C26H30N2O7S
chebi:120107				3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxanyl]benzamide		NLJLXKOEVYKMMF-JBACZVJFSA-N	CC1=CC=C(C=C1)S(=O)(=O)NCC[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	450.526	InChI=1S/C22H27FN2O5S/c1-15-5-8-19(9-6-15)31(28,29)24-12-11-18-7-10-20(21(14-26)30-18)25-22(27)16-3-2-4-17(23)13-16/h2-6,8-9,13,18,20-21,24,26H,7,10-12,14H2,1H3,(H,25,27)/t18-,20-,21-/m0/s1	C22H27FN2O5S				lincs	LSM-31550;	;formula	C22H27FN2O5S
chebi:67458				ajubractin B		InChI=1S/C28H40O9/c1-15(2)24(31)36-21-8-7-20-26(6,22-12-19-9-10-32-25(19)37-22)16(3)11-23(35-18(5)30)27(20,13-33-17(4)29)28(21)14-34-28/h9-10,15-16,19-23,25H,7-8,11-14H2,1-6H3/t16-,19-,20-,21+,22+,23+,25+,26+,27+,28-/m1/s1	RKCOYWMHQMBBIY-LIPLWNDUSA-N	520.61180	(1R,2S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylpropanoate	CC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1	3beta-(isobutyryloxy)clerodin	C28H40O9		chebi:133131	chebi:47622		pmid	21539300;	;formula	C28H40O9;	;reaxys	21534271
chebi:128651				N-[[(2S,3S,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-4-pyridinecarboxamide		C21H25N3O4	CN(C[C@@H]1[C@@H]([C@H](N1C(=O)COC)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3	GHQLUPTZEWPGCO-GGPKGHCWSA-N	383.442	InChI=1S/C21H25N3O4/c1-23(21(27)16-8-10-22-11-9-16)12-17-20(15-6-4-3-5-7-15)18(13-25)24(17)19(26)14-28-2/h3-11,17-18,20,25H,12-14H2,1-2H3/t17-,18-,20+/m1/s1				lincs	LSM-40205;	;formula	C21H25N3O4
chebi:3447				Caseadine		COc1ccc2CCN3Cc4cc(OC)c(OC)cc4C[C@H]3c2c1O	InChI=1S/C20H23NO4/c1-23-16-5-4-12-6-7-21-11-14-10-18(25-3)17(24-2)9-13(14)8-15(21)19(12)20(16)22/h4-5,9-10,15,22H,6-8,11H2,1-3H3/t15-/m0/s1	C20H23NO4	Caseadine	341.402	HXHKKYNHNQVAAX-HNNXBMFYSA-N				cas	34413-12-2;	;kegg	C09377;	;knapsack	C00001832;	;formula	C20H23NO4
chebi:111076				4,4,4-trifluoro-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C	InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)41(5,37)38/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19-,20-,24+/m1/s1	ZPGALQDMRVAORJ-FIXDAVPBSA-N	609.701	C27H42F3N3O7S		chebi:24995		lincs	LSM-22519;	;formula	C27H42F3N3O7S
chebi:25219				methacrylic acid		CERQOIWHTDAKMF-UHFFFAOYSA-N	C4H6O2	methylacrylic acid	2-methylenepropionic acid	2-methyl-2-propenoic acid	methacrylic acid	2-methylpropenoic acid	InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)	Methakrylsaeure	alpha-methacrylic acid	2-Methylpropensaeure	2-methylacrylic acid	86.08924	2-methylprop-2-enoic acid	Methacrylsaeure	alpha-methylacrylic acid	CC(=C)C(O)=O		chebi:79020		wikipedia	Methacrylic_acid;	;beilstein	1719937;	;formula	C4H6O2;	;gmelin	49631;	;cas	79-41-4;	;reaxys	1719937;	;pmid	24227222	24398912
chebi:87094				acid red 4		InChI=1S/C17H14N2O5S.Na/c1-24-15-9-5-4-8-13(15)18-19-14-10-16(25(21,22)23)11-6-2-3-7-12(11)17(14)20;/h2-10,20H,1H3,(H,21,22,23);/q;+1/p-1	Acid Eosine G	C17H13N2NaO5S	Erio Fast Scarlet B	C.I. Acid Red 4	Curol Red B	Fenazo Red E	azoeosin G	Amacid Eosine	Azo Eosine	Azoeosin	C.I. 14710	380.35000	Kiton Eosine GC	Fast Acid Red E	azo-eosin	Calcocid Eosine G	ZXGIHDNEIWPDFW-UHFFFAOYSA-M	NSC 47706	Metamine Fast Acid Red N	C.I. Acid Red 4, monosodium salt	sodium 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate	[Na+].COc1ccccc1N=Nc1cc(c2ccccc2c1O)S([O-])(=O)=O				cas	5858-39-9;	;pmid	17674821	20489268	18814899;	;formula	C17H13N2NaO5S;	;reaxys	14390799
chebi:58123		chebi:61394	chebi:70794		(2S)-2-hydroxy monocarboxylic acid anion		O[C@@H]([*])C([O-])=O	(2S)-2-hydroxy monocarboxylate	(2S)-alpha-hydroxy monocarboxylic acid anions	(2S)-2-hydroxycarboxylate	(2S)-2-hydroxy monocarboxylic acid anions	(2S)-2-hydroxy monocarboxylates	(S)-2-hydroxyacid anion	C2H2O3R	(2S)-alpha-hydroxy monocarboxylic acid anion	(S)-2-hydroxyacid anions	a (2S)-2-hydroxycarboxylate	74.03550		chebi:36059		formula	C2H2O3R
chebi:69164				Epimauritine A N-oxide		591.69780	C32H41N5O6	MWQUPAZWQQWEPK-FADZAQNWSA-N	[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@@H](C)[N+](C)(C)[O-])C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\\C=C/c1ccc(O2)cc1	InChI=1S/C32H41N5O6/c1-20(2)27(35-29(38)21(3)37(4,5)42)32(41)36-18-16-26-28(36)31(40)34-25(19-23-9-7-6-8-10-23)30(39)33-17-15-22-11-13-24(43-26)14-12-22/h6-15,17,20-21,25-28H,16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/b17-15-/t21-,25+,26+,27+,28+/m1/s1		chebi:23449		pmid	22148241;	;formula	C32H41N5O6
chebi:126171				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		674.828	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC	InChI=1S/C38H50N4O7/c1-26-23-42(27(2)25-43)37(45)33-22-31(39-36(44)21-29-12-7-6-8-13-29)16-19-34(33)49-28(3)11-9-10-20-48-35(26)24-41(4)38(46)40-30-14-17-32(47-5)18-15-30/h6-8,12-19,22,26-28,35,43H,9-11,20-21,23-25H2,1-5H3,(H,39,44)(H,40,46)/t26-,27-,28-,35+/m1/s1	C38H50N4O7	QCMJPWQZARRNTL-GBJJYOARSA-N		chebi:24995		lincs	LSM-37738;	;formula	C38H50N4O7
chebi:107280				N-(3-chlorophenyl)-2-(4-methyl-1-piperidinyl)acetamide		266.767	UTBFNNHTUDUZKF-UHFFFAOYSA-N	C14H19ClN2O	CC1CCN(CC1)CC(=O)NC2=CC(=CC=C2)Cl	InChI=1S/C14H19ClN2O/c1-11-5-7-17(8-6-11)10-14(18)16-13-4-2-3-12(15)9-13/h2-4,9,11H,5-8,10H2,1H3,(H,16,18)		chebi:22475		lincs	LSM-18634;	;formula	C14H19ClN2O
chebi:1019				N-(2-phosphonoethyl)cholamide		2-Aminoethylphosphocholate	Ciliatocholic acid	BGUPNWPPECTFDP-HZAMXZRMSA-N	InChI=1S/C26H46NO7P/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H2,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCP(O)(O)=O	C26H46NO7P	{2-[(3alpha,7,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethyl}phosphonic acid	515.61970		chebi:29347		cas	13222-48-5;	;kegg	C05683;	;formula	C26H46NO7P
chebi:66351				variecolorquinone B		C=1(C(=C(CC=2C(C(=CC(C2)=O)OC)=O)C=C(C)C1)C(OC)=O)O	316.306	methyl 2-hydroxy-6-[(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-4-methylbenzoate	CGSNFYSSVZXFAX-UHFFFAOYSA-N	InChI=1S/C17H16O6/c1-9-4-10(15(13(19)5-9)17(21)23-3)6-11-7-12(18)8-14(22-2)16(11)20/h4-5,7-8,19H,6H2,1-3H3	C17H16O6		chebi:132124	chebi:25248		pmid	17965475;	;formula	C17H16O6
chebi:28278		chebi:133777	chebi:21914	chebi:7532		alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucoside	1307.365	alpha-Neu5Ac-(2->6)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer	C56H96N3O31R	[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@]2(O[C@@]([C@@H]([C@H](C2)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(=O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)O)O)O)NC(C)=O)O	alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	6'-LM1		chebi:36543		pmid	2473071;	;formula	1307.365	C56H96N3O31R
chebi:17189		chebi:19382	chebi:936	chebi:11451	chebi:19381		2,5-dihydroxybenzoic acid		Hydroquinonecarboxylic acid	Gentisate	Gentisic acid	C7H6O4	2,5-Dihydroxybenzoate	154.12014	2,5-dihydroxybenzoic acid	2,5-Dihydroxybenzoic acid	WXTMDXOMEHJXQO-UHFFFAOYSA-N	5-hydroxysalicylic acid	OC(=O)c1cc(O)ccc1O	InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)		chebi:23778		wikipedia	Gentisic_acid;	;cas	490-79-9;	;pdbechem	GTQ;	;kegg	C00628;	;hmdb	HMDB00152;	;formula	C7H6O4;	;lincs	LSM-19031;	;reaxys	2209119;	;pmid	18314336	22770225	15862799	24547933;	;knapsack	C00002648;	;metacyc	CPD-633
chebi:34238				2,4-Dibromophenol		251.903	FAXWFCTVSHEODL-UHFFFAOYSA-N	InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H	Oc1ccc(Br)cc1Br	2,4-Dibromophenol	C6H4Br2O				cas	615-58-7;	;kegg	C14521;	;formula	C6H4Br2O
chebi:59703				2,2':6',2'':6'',2''':6''',2'''':6'''',2'''''-sexipyridine		1(2),2(2):2(6),3(2):3(6),4(2):4(6),5(2):5(6),6(2)-sexipyridine	c1ccc(nc1)-c1cccc(n1)-c1cccc(n1)-c1cccc(n1)-c1cccc(n1)-c1ccccn1	[2,2':6',2'':6'',2''':6''',2'''':6'''',2''''']sexipyridine	C30H20N6	QLHCXTDRHLNCEE-UHFFFAOYSA-N	464.52000	InChI=1S/C30H20N6/c1-3-19-31-21(9-1)23-11-5-13-25(33-23)27-15-7-17-29(35-27)30-18-8-16-28(36-30)26-14-6-12-24(34-26)22-10-2-4-20-32-22/h1-20H				beilstein	60231;	;formula	C30H20N6
chebi:60407				D-galactosyl-N-tetracosanoylsphinganine		N-lignoceroyldihyrogalactocerebroside	C48H95NO8	SNPQGCDJHZAVOB-LUUMFRNDSA-N	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	Gal-24	814.26980	N-[(2S,3S)-1-(D-galactopyranosyloxy)-3-hydroxyoctadecan-2-yl]tetracosanamide	InChI=1S/C48H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h41-43,45-48,50-51,53-55H,3-40H2,1-2H3,(H,49,52)/t41-,42+,43+,45-,46-,47+,48?/m0/s1		chebi:60451		pmid	831265;	;formula	C48H95NO8
chebi:84479				7-PAHSA		CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCC(O)=O	InChI=1S/C34H66O4/c1-3-5-7-9-11-13-14-15-16-18-20-22-27-31-34(37)38-32(29-25-23-26-30-33(35)36)28-24-21-19-17-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,35,36)	7-(palmitoyloxy)stearic acid	palmitic acid-7-hydroxystearic acid	7-(palmitoyloxy)octadecanoic acid	7-(hexadecanoyloxy)octadecanoic acid	538.88540	C34H66O4	USNXMSKYBRAGPQ-UHFFFAOYSA-N		chebi:84426	chebi:15904		pmid	25303528;	;formula	C34H66O4
chebi:120748				2-[(4-nitrophenyl)methylthio]-N-(3-pyridinylmethylideneamino)acetamide		330.363	InChI=1S/C15H14N4O3S/c20-15(18-17-9-13-2-1-7-16-8-13)11-23-10-12-3-5-14(6-4-12)19(21)22/h1-9H,10-11H2,(H,18,20)	ZDVHIAYYBDHHHZ-UHFFFAOYSA-N	C15H14N4O3S	C1=CC(=CN=C1)C=NNC(=O)CSCC2=CC=C(C=C2)[N+](=O)[O-]				lincs	LSM-32190;	;formula	C15H14N4O3S
chebi:103316				LSM-14660		SCCGZMIGIRUPAJ-AZOUXBGGSA-N	C26H31N3O3	InChI=1S/C26H31N3O3/c1-3-7-18-10-11-21-24-23(20(16-30)22(28(24)4-2)15-29(21)25(18)31)26(32)27-13-12-17-8-5-6-9-19(17)14-27/h3,5-11,20,22-24,30H,4,12-16H2,1-2H3/t20-,22-,23+,24+/m1/s1	CCN1[C@@H]2CN3C(=CC=C(C3=O)C=CC)[C@H]1[C@H]([C@@H]2CO)C(=O)N4CCC5=CC=CC=C5C4	433.544				lincs	LSM-14660;	;formula	C26H31N3O3
chebi:33419				monoatomic carbon		C	atomic carbon				formula	C
chebi:131990				(2E,5Z)-octadienoyl-CoA(4-)		[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/C/C=C\\CC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h5-6,8-9,16-18,22-24,28,39-40H,4,7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b6-5-,9-8+/t18-,22-,23-,24+,28-/m1/s1	(2E,5Z)-octadienoyl-CoA	UAKGSVLISZWLCH-SCNZGMGCSA-J	(2E,5Z)-octadienoyl-coenzyme A(4-)	885.669	C29H42N7O17P3S	trans-2-cis-5-octadienoyl-CoA(4-)		chebi:77330	chebi:58856		pmid	11781327;	;formula	C29H42N7O17P3S
chebi:67913				2alpha,3alpha,23-trihydroxyolean-12-en-28-oic acid		(2alpha,3alpha)-2,3,23-trihydroxyolean-12-en-28-oic acid	RWNHLTKFBKYDOJ-LHFSSXJCSA-N	C30H48O5	488.69910	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O	InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23+,26-,27-,28+,29+,30-/m0/s1		chebi:35868		pmid	21384845;	;formula	C30H48O5;	;reaxys	3574130
chebi:117690				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		561.735	SKZBTEBCBLPBIZ-WYNJNVBPSA-N	C29H43N3O6S	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CNC	InChI=1S/C29H43N3O6S/c1-20-9-12-25(13-10-20)39(35,36)31-24-11-14-27-26(16-24)29(34)32(22(3)19-33)18-21(2)28(17-30-5)37-15-7-6-8-23(4)38-27/h9-14,16,21-23,28,30-31,33H,6-8,15,17-19H2,1-5H3/t21-,22+,23-,28+/m0/s1		chebi:24995		lincs	LSM-29139;	;formula	C29H43N3O6S
chebi:95191				13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol		C18H24O2	272.383	VOXZDWNPVJITMN-UHFFFAOYSA-N	InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O				lincs	LSM-6474;	;formula	C18H24O2
chebi:81396				Rhizocticin B		C16H31N6O7P	InChI=1S/C16H31N6O7P/c1-9(2)12(17)14(24)21-10(5-3-7-20-16(18)19)13(23)22-11(15(25)26)6-4-8-30(27,28)29/h4,6,9-12H,3,5,7-8,17H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)(H4,18,19,20)(H2,27,28,29)/b6-4-/t10-,11-,12?/m0/s1	CC(C)C(N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](\\C=C/CP(O)(O)=O)C(O)=O	450.42710	NPKRTHUUAUNSDZ-IQGGEEFSSA-N		chebi:16670		kegg	C17940;	;formula	C16H31N6O7P
chebi:106026				3,4-dimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylic acid propan-2-yl ester		RLSOWXJJZQEWFN-UHFFFAOYSA-N	304.409	C16H20N2O2S	InChI=1S/C16H20N2O2S/c1-10(2)20-15(19)13-11(3)18(4)16(21)17-14(13)12-8-6-5-7-9-12/h5-10,14H,1-4H3,(H,17,21)	CC1=C(C(NC(=S)N1C)C2=CC=CC=C2)C(=O)OC(C)C		chebi:78574		lincs	LSM-17387;	;formula	C16H20N2O2S
chebi:32488				sedoheptulosan		2,7-anhydro-beta-D-altro-hept-2-ulopyranose	OC[C@@]12OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]2O	sedoheptulosan	InChI=1S/C7H12O6/c8-2-7-6(11)5(10)4(9)3(13-7)1-12-7/h3-6,8-11H,1-2H2/t3-,4-,5-,6+,7-/m1/s1	GKUQBELMWYQKKJ-BNWJMWRWSA-N	C7H12O6	192.16658				beilstein	82003;	;formula	C7H12O6
chebi:67263				tetrahydrocurcumin		372.41170	1,7-bis(4-hydroxy-3-methoxyphenyl)-3,5-heptanedione	InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3	C21H24O6	LBTVHXHERHESKG-UHFFFAOYSA-N	COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O	tetrahydrocurcumin	1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione		chebi:67265		hmdb	HMDB05789;	;formula	C21H24O6;	;cas	36062-04-1;	;metacyc	CPD-13315;	;reaxys	3485469;	;pmid	21887819	22072109	22574459	22212488	22156377	21116204	21928294	21467222
chebi:38421				2,5-dichloromuconic acid		HECLTTZJJYETPR-UHFFFAOYSA-N	210.99896	[H]C(C([H])=C(Cl)C(O)=O)=C(Cl)C(O)=O	InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)	2,5-dichlorohexa-2,4-dienedioic acid	C6H4Cl2O4		chebi:38422		beilstein	1725836;	;formula	C6H4Cl2O4
chebi:85793				N-myristoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine		ODIMKKAAMGFUTD-FVKUMAIZSA-N	954.38930	InChI=1S/C55H104NO9P/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-54(58)62-50-52(65-55(59)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2)51-64-66(60,61)63-49-48-56-53(57)45-42-39-36-33-30-21-18-15-12-9-6-3/h24-27,52H,4-23,28-51H2,1-3H3,(H,56,57)(H,60,61)/b26-24-,27-25-/t52-/m1/s1	CCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	N-tetradecanoyl-1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine	(2R)-5-hydroxy-2-{[(9Z)-octadec-9-enoyl]oxy}-5,10-dioxo-4,6-dioxa-9-aza-5lambda(5)-phosphatricosan-1-yl (9Z)-octadec-9-enoate	C55H104NO9P		chebi:61232		formula	C55H104NO9P
chebi:63125				EDTA trisodium salt		(ethylenedinitrilo)tetraacetic acid trisodium salt	trisodium 2,2'-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}imino)diacetate	N,N'-1,2-ethanediylbis[N-(carboxymethyl)glycine] trisodium salt	InChI=1S/C10H16N2O8.3Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;3*+1/p-3	358.18810	ethylenediaminetetraacetic acid trisodium salt	edetate trisodium	trisodium ethylenediaminetetraacetate	trisodium salt of ethylenediaminetetraacetic acid	[Na+].[Na+].[Na+].OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O	EDTA trisodium	C10H13N2Na3O8	QZKRHPLGUJDVAR-UHFFFAOYSA-K				reaxys	5843772;	;formula	C10H13N2Na3O8
chebi:73067				O-palmitoylcarnitine		C23H45NO4	CCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	XOMRRQXKHMYMOC-UHFFFAOYSA-N	hexadecanoylcarnitines	3-(hexadecanoyloxy)-4-(trimethylazaniumyl)butanoate	InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3	O-hexadecanoylcarnitine	3-(hexadecanoyloxy)-4-(trimethylammonio)butanoate	399.60770	palmitoylcarnitine	hexadecanoylcarnitine		chebi:17387		cas	1935-18-8;	;reaxys	4152032;	;formula	C23H45NO4;	;pmid	23315938
chebi:117333				N-[(1S,3R,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C26H28F2N2O5	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=C(C=CC(=C5)F)F	UWAUWNPQHFTMFN-ZCXMQSQVSA-N	InChI=1S/C26H28F2N2O5/c27-16-3-5-21(28)15(8-16)12-29-24(32)11-18-10-20-19-9-17(30-25(33)7-14-1-2-14)4-6-22(19)35-26(20)23(13-31)34-18/h3-6,8-9,14,18,20,23,26,31H,1-2,7,10-13H2,(H,29,32)(H,30,33)/t18-,20-,23+,26+/m1/s1	486.509				lincs	LSM-28782;	;formula	C26H28F2N2O5
chebi:117124				5-(4-acetyloxy-3-methoxyphenyl)-2,7-dimethyl-3-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid ethyl ester		CCOC(=O)C1=C(N=C2N(C1C3=CC(=C(C=C3)OC(=O)C)OC)C(=O)C(S2)C)C	C20H22N2O6S	InChI=1S/C20H22N2O6S/c1-6-27-19(25)16-10(2)21-20-22(18(24)11(3)29-20)17(16)13-7-8-14(28-12(4)23)15(9-13)26-5/h7-9,11,17H,6H2,1-5H3	418.465	WOGUMTFKTTWWMP-UHFFFAOYSA-N		chebi:36054		lincs	LSM-28573;	;formula	C20H22N2O6S
chebi:107479				1-azepanecarboxylic acid (7-chloro-4-quinolinyl) ester		C16H17ClN2O2	304.772	QBGNBCNFOZTKHI-UHFFFAOYSA-N	InChI=1S/C16H17ClN2O2/c17-12-5-6-13-14(11-12)18-8-7-15(13)21-16(20)19-9-3-1-2-4-10-19/h5-8,11H,1-4,9-10H2	C1CCCN(CC1)C(=O)OC2=C3C=CC(=CC3=NC=C2)Cl				lincs	LSM-18834;	;formula	C16H17ClN2O2
chebi:102536				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C	AICRRUIGWBNRBB-KHCICDEESA-N	C26H36N4O4	468.589	InChI=1S/C26H36N4O4/c1-6-25(31)28-21-7-8-23-22(13-21)26(32)29(4)16-24(33-5)18(2)14-30(19(3)17-34-23)15-20-9-11-27-12-10-20/h7-13,18-19,24H,6,14-17H2,1-5H3,(H,28,31)/t18-,19-,24-/m1/s1		chebi:24995		lincs	LSM-13883;	;formula	C26H36N4O4
chebi:59772				hemiketal		hemiketals		chebi:5653		
chebi:65560				callophycoic acid D		JTJHSEFMUWUYLU-KXSKSBKOSA-N	InChI=1S/C27H36Br2O4/c1-25(2)21(27(4,32)12-10-22(25)28)9-11-26(3)19-14-18-13-16(24(30)31)5-7-20(18)33-15-17(19)6-8-23(26)29/h5,7,13,15,19,21-23,32H,6,8-12,14H2,1-4H3,(H,30,31)/t19-,21+,22+,23+,26+,27+/m1/s1	(9S,10S,10aR)-9-bromo-10-{2-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl}-10-methyl-7,8,9,10,10a,11-hexahydrodibenzo[b,e]oxepine-2-carboxylic acid	C27H36Br2O4	[H][C@@]12Cc3cc(ccc3OC=C1CC[C@H](Br)[C@@]2(C)CC[C@@H]1[C@@](C)(O)CC[C@H](Br)C1(C)C)C(O)=O	584.38000		chebi:22723	chebi:37407	chebi:26878		chemspider	27023090;	;reaxys	11167774;	;formula	C27H36Br2O4;	;pmid	17715978
chebi:3767				Clusianose		KMBKXANDSFBRCO-VCKNUUNJSA-N	344.313	Clusianose	OC[C@@H](O)[C@@H](O)[C@@](O)(CO)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C12H24O11/c13-1-5(16)10(20)12(21,3-15)4-22-11-9(19)8(18)7(17)6(2-14)23-11/h5-11,13-21H,1-4H2/t5-,6-,7+,8+,9-,10-,11+,12-/m1/s1	C12H24O11		chebi:24406		cas	24570-20-5;	;kegg	C08254;	;knapsack	C00001159;	;formula	C12H24O11
chebi:118213				4-chloro-N-[(2S,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		InChI=1S/C21H29ClN4O5S/c22-15-3-6-17(7-4-15)32(29,30)24-18-8-5-16(31-19(18)14-27)9-12-26-13-20(23-25-26)21(28)10-1-2-11-21/h3-4,6-7,13,16,18-19,24,27-28H,1-2,5,8-12,14H2/t16-,18-,19-/m1/s1	484.999	C21H29ClN4O5S	SNSIFAOUIDJYAO-BHIYHBOVSA-N	C1CCC(C1)(C2=CN(N=N2)CC[C@H]3CC[C@H]([C@H](O3)CO)NS(=O)(=O)C4=CC=C(C=C4)Cl)O				lincs	LSM-29662;	;formula	C21H29ClN4O5S
chebi:127028				LSM-38591		446.539	C27H30N2O4	POYXIPLFSJWUBD-BFLUCZKCSA-N	InChI=1S/C27H30N2O4/c30-18-24-26(21-10-8-20(9-11-21)7-6-19-4-2-1-3-5-19)23-16-28(17-25(31)29(23)24)27(32)22-12-14-33-15-13-22/h1-11,22-24,26,30H,12-18H2/t23-,24+,26+/m0/s1	C1COCCC1C(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5				lincs	LSM-38591;	;formula	C27H30N2O4
chebi:65756				dianversicoside B		[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](COC(=O)C[C@@](C)(O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H]1O	1295.37040	C60H94O30	3beta,16alpha-dihydroxyolean-12-en-23alpha,28beta-dioic acid 28-O-[beta-D-glucopyranosyl(1->3)]{[beta-D-glucopyranosyl(1->2)][beta-D-6-O-((3S)-3-hydroxy-3-methylglutaryl)glucopyranosyl(1->6)]}-beta-D-glucopyranoside	PNSMADRLWPYERC-USFLOVTGSA-N	InChI=1S/C60H94O30/c1-54(2)14-15-60(25(16-54)24-8-9-30-56(4)12-11-32(63)59(7,52(78)79)31(56)10-13-57(30,5)58(24,6)17-33(60)64)53(80)90-50-45(77)46(88-48-43(75)40(72)36(68)26(20-61)84-48)39(71)29(86-50)23-83-51-47(89-49-44(76)41(73)37(69)27(21-62)85-49)42(74)38(70)28(87-51)22-82-35(67)19-55(3,81)18-34(65)66/h8,25-33,36-51,61-64,68-77,81H,9-23H2,1-7H3,(H,65,66)(H,78,79)/t25-,26+,27+,28+,29+,30+,31+,32-,33+,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46-,47+,48-,49-,50-,51+,55-,56+,57+,58+,59-,60+/m0/s1		chebi:33308	chebi:24669		pmid	19290648;	;formula	C60H94O30;	;reaxys	19700157
chebi:71208				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		SVIRFPAAZYGYOL-AVDRWFNSSA-N	C28H48N2O21	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucopyranosyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucopyranose	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	748.68150	Galbeta1-4GlcNAcbeta1-6Galbeta1-4GlcNAcbeta	InChI=1S/C28H48N2O21/c1-7(34)29-13-17(38)23(10(4-32)46-25(13)44)50-28-22(43)20(41)16(37)12(49-28)6-45-26-14(30-8(2)35)18(39)24(11(5-33)48-26)51-27-21(42)19(40)15(36)9(3-31)47-27/h9-28,31-33,36-44H,3-6H2,1-2H3,(H,29,34)(H,30,35)/t9-,10-,11-,12-,13-,14-,15+,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+/m1/s1				pmid	19443021;	;formula	C28H48N2O21
chebi:110281				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		C18H26N2O6S	InChI=1S/C18H26N2O6S/c1-3-6-19-17(22)9-12-8-14-13-7-11(20-27(2,23)24)4-5-15(13)26-18(14)16(10-21)25-12/h4-5,7,12,14,16,18,20-21H,3,6,8-10H2,1-2H3,(H,19,22)/t12-,14+,16-,18-/m1/s1	XIBRYEMUGCVBEH-DPHWQOANSA-N	398.476	CCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C		chebi:35358		lincs	LSM-21730;	;formula	C18H26N2O6S
chebi:86735				lignin cw compound-2040		GGCXWTMEZZGUFT-ZMCAKAGVSA-N	COC=1C=C(C=CC1O)/C=C(/C(O)=O)\\OC=2C=CC(/C=C/C(O)=O)=CC2OC	C20H18O8	InChI=1S/C20H18O8/c1-26-16-10-13(3-6-14(16)21)11-18(20(24)25)28-15-7-4-12(5-8-19(22)23)9-17(15)27-2/h3-11,21H,1-2H3,(H,22,23)(H,24,25)/b8-5+,18-11-	386.10016753599996		chebi:35910		formula	C20H18O8
chebi:124482				N-[(2S,3S)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		C30H38N4O8	InChI=1S/C30H38N4O8/c1-18-14-34(19(2)16-35)29(37)22-5-4-6-23(32-28(36)20-9-11-39-12-10-20)27(22)42-26(18)15-33(3)30(38)31-21-7-8-24-25(13-21)41-17-40-24/h4-8,13,18-20,26,35H,9-12,14-17H2,1-3H3,(H,31,38)(H,32,36)/t18-,19+,26+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@H](C)CO	582.646	LWKACWSSJQZAMU-GNBJCERTSA-N				lincs	LSM-35924;	;formula	C30H38N4O8
chebi:101882				2-[(2S,5S,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		450.526	InChI=1S/C22H27FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-9,12,15,18,20-21,25-26H,10-11,13-14H2,1H3,(H,24,27)/t15-,18-,20-,21+/m0/s1	YLLZUOSUTCBCJJ-CEDBRAGKSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	C22H27FN2O5S				lincs	LSM-13243;	;formula	C22H27FN2O5S
chebi:24287				glucosylglycerol		glucosylglycerols		chebi:36307	chebi:24406		
chebi:113402				1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C20H36N6O4/c1-14(2)21-20(29)24(5)11-18-15(3)9-26(16(4)12-27)19(28)7-6-8-25-10-17(13-30-18)22-23-25/h10,14-16,18,27H,6-9,11-13H2,1-5H3,(H,21,29)/t15-,16-,18+/m0/s1	C20H36N6O4	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC(C)C)N=N2)[C@@H](C)CO	UNRRBHFUILMFRI-XYJFISCASA-N	424.538		chebi:24995		lincs	LSM-24812;	;formula	C20H36N6O4
chebi:64137				2-\{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino\}tetralin-7-ol		InChI=1S/C16H22INO/c1-2-9-18(10-3-8-17)15-6-4-13-5-7-16(19)12-14(13)11-15/h3,5,7-8,12,15,19H,2,4,6,9-11H2,1H3/b8-3+	7-OH-Pipat	7-Hydroxy-2-(N-n-propyl-N-(3-iodo-2'-propenyl)-amino)tetralin	7-hydroxy-PIPAT	RTMIJLQPWFKAFE-FPYGCLRLSA-N	C16H22INO	CCCN(C\\C=C\\I)C1CCc2ccc(O)cc2C1	7-OH-Pipat-A	371.25650	2-{[(2E)-3-iodoallyl](propyl)amino}tetralin-7-ol	7-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}-5,6,7,8-tetrahydronaphthalen-2-ol				cas	148258-46-2;	;pmid	8098771	8519278	20811714	9833002;	;formula	C16H22INO;	;reaxys	6336838
chebi:73697				Val-Asn-Pro		C14H24N4O5	L-Val-L-Asn-L-Pro	V-N-P	328.36420	L-valyl-L-asparaginyl-L-proline	InChI=1S/C14H24N4O5/c1-7(2)11(16)12(20)17-8(6-10(15)19)13(21)18-5-3-4-9(18)14(22)23/h7-9,11H,3-6,16H2,1-2H3,(H2,15,19)(H,17,20)(H,22,23)/t8-,9-,11-/m0/s1	IDKGBVZGNTYYCC-QXEWZRGKSA-N	CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(O)=O	VNP		chebi:47923		formula	C14H24N4O5
chebi:53247				poly(4-vinylpyridine)		(C7H7N)n	poly[1-(pyridin-4-yl)ethylene]	poly(4-vinylpyridine)	4-Vinylpyridine homopolymer	P4VP	4-Ethenylpyridine, homopolymer	Poly(4-vinylpyridine)				beilstein	8473533	9547318;	;cas	25232-41-1;	;gmelin	454418;	;formula	(C7H7N)n
chebi:110067				1-[[(2R,3S)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		548.555	C27H31F3N4O5	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	JSXDBGGCWARADO-FXKZBUDASA-N	InChI=1S/C27H31F3N4O5/c1-16-13-34(17(2)15-35)25(37)22-11-19(6-5-18(3)36)12-31-24(22)39-23(16)14-33(4)26(38)32-21-9-7-20(8-10-21)27(28,29)30/h7-12,16-18,23,35-36H,13-15H2,1-4H3,(H,32,38)/t16-,17+,18-,23-/m0/s1				lincs	LSM-21494;	;formula	C27H31F3N4O5
chebi:17712		chebi:27317	chebi:10059	chebi:46377		9H-xanthine		Xanthine	XANTHINE	152.11102	C5H4N4O2	O=c1[nH]c2[nH]cnc2c(=O)[nH]1	LRFVTYWOQMYALW-UHFFFAOYSA-N	2,6-dioxo-1,2,3,6-tetrahydropurine	Xan	InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)	xanthine	9H-purine-2,6-(1H,3H)-dione	3,9-dihydro-1H-purine-2,6-dione	purine-2(3H),6(1H)-dione	2,6-dihydroxypurine		chebi:15318		beilstein	609330;	;pdbechem	XAN;	;kegg	C00385;	;hmdb	HMDB00292;	;gmelin	913730;	;formula	C5H4N4O2;	;cas	69-89-6;	;pmid	22770225;	;reaxys	609330
chebi:73418				1-(1-hydroxyalkyl)-sn-glycerol		OC[C@H](O)COC(O)[*]	1-(1-hydroxyalkyl)-sn-glycerols	a 1-(1-hydroxyalkyl)-sn-glycerol	C4H9O4R		chebi:5653	chebi:15850		formula	C4H9O4R
chebi:6149				levobupivacaine		L-(-)-bupivacaine	(S)-bupivacaine	Levobupivacaine	288.42770	levobupivacaine	(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide	CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C	L-(-)-1-Butyl-2',6'-pipecoloxylidide	LEBVLXFERQHONN-INIZCTEOSA-N	C18H28N2O	(S)-1-butyl-2',6'-pipecoloxylidide	InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1	(-)-bupivacaine		chebi:77431		wikipedia	Levobupivacaine;	;kegg	C07887	D08116;	;hmdb	HMDB15137;	;formula	C18H28N2O;	;cas	27262-47-1;	;drugbank	DB01002;	;reaxys	5382240
chebi:117147				2-[(4-chloro-3-nitrophenyl)-oxomethyl]benzoic acid [2-[di(propan-2-yl)amino]-2-oxoethyl] ester		C22H23ClN2O6	InChI=1S/C22H23ClN2O6/c1-13(2)24(14(3)4)20(26)12-31-22(28)17-8-6-5-7-16(17)21(27)15-9-10-18(23)19(11-15)25(29)30/h5-11,13-14H,12H2,1-4H3	CC(C)N(C(C)C)C(=O)COC(=O)C1=CC=CC=C1C(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]	SVAKXJZYTKDMNY-UHFFFAOYSA-N	446.882		chebi:22726		lincs	LSM-28596;	;formula	C22H23ClN2O6
chebi:8867				Rinderine		C15H25NO5	Rinderine	InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15+/m1/s1	SFVVQRJOGUKCEG-ZRQNBYAXSA-N	CC(C)[C@](O)([C@@H](C)O)C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12	299.363	9-(+)-Trachelanthylheliotridine				cas	6029-84-1;	;kegg	C10378;	;knapsack	C00002111;	;formula	C15H25NO5
chebi:45825				tetrabutylammonium		N,N,N-tributylbutan-1-aminium	CCCC[N+](CCCC)(CCCC)CCCC	DZLFLBLQUQXARW-UHFFFAOYSA-N	InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1	242.46370	C16H36N	TETRABUTYLAMMONIUM ION		chebi:35267		drugbank	DB01851;	;pdbechem	TBA;	;formula	C16H36N
chebi:35389				altrarate(1-)		talarate	hydrogen altrarate	talarate(1-)	C6H9O8		chebi:35695	chebi:48916		formula	C6H9O8
chebi:29117				6-dehydrotestosterone		17beta-hydroxyandrosta-4,6-dien-3-one	InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,11,14-17,21H,5-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1	UMDCOKNNLDEKJB-DYKIIFRCSA-N	6-Dehydrotestosterone	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C	6,7-didehydrotestosterone	C19H26O2	286.40854		chebi:47909	chebi:51689		cas	2484-30-2;	;formula	C19H26O2
chebi:80408				N-Acetylgalactosamine 4-sulfate		CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O	InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8?/m1/s1	C8H15NO9S	301.27100	WHCJUIFHMJFEFZ-IYWGXSQHSA-N				kegg	C16265;	;formula	C8H15NO9S
chebi:85486				3-(trimethylsilyl)propionate		InChI=1S/C6H14O2Si/c1-9(2,3)5-4-6(7)8/h4-5H2,1-3H3,(H,7,8)/p-1	145.25230	C6H13O2Si	C[Si](C)(C)CCC([O-])=O	3-trimethylsilylpropionate	NONFLFDSOSZQHR-UHFFFAOYSA-M	3-(trimethylsilyl)propanoate	3-trimethylsilylpropanoate		chebi:35757		reaxys	3537181;	;formula	C6H13O2Si
chebi:70521				Meliasenin M, (rel)-		LQPSEQWINGOYLK-UHVZVPEASA-N	484.66740	C30H44O5	rel-(23E)-25-hydroperoxyeupha-7,23-dien-3-oxo-16beta,21beta-olide	[H][C@]12C[C@]3(C)C4=CC[C@@]5([H])C(C)(C)C(=O)CC[C@]5(C)[C@@]4([H])CC[C@@]3(C)[C@]1([H])[C@@]([H])(C\\C=C\\C(C)(C)OO)C(=O)O2	InChI=1S/C30H44O5/c1-26(2,35-33)14-8-9-18-24-21(34-25(18)32)17-30(7)20-10-11-22-27(3,4)23(31)13-15-28(22,5)19(20)12-16-29(24,30)6/h8,10,14,18-19,21-22,24,33H,9,11-13,15-17H2,1-7H3/b14-8+/t18-,19+,21+,22+,24-,28-,29+,30-/m1/s1				pmid	20961091;	;formula	C30H44O5
chebi:88893				PC(20:4(5Z,8Z,11Z,14Z)/P-18:0)		Phosphatidylcholine(20:4n6/18:0)	HMEHDJIXXQDEJH-NRSCKOKFSA-N	PC(38:4)	PC aa C38:4	PC(20:4w6/18:0)	1-Arachidonoyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphocholine	PC(20:4n6/18:0)	Phosphatidylcholine(38:4)	Lecithin	Phosphatidylcholine(20:4w6/18:0)	794.137	GPCho(20:4w6/18:0)	GPCho(38:4)	GPCho(20:4n6/18:0)	C46H84NO7P	[2-({3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,38,41,45H,6-13,15,17-19,21,23-24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b16-14-,22-20-,27-25-,33-31-,41-38-	C(C(COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)O/C=C\\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	PC(20:4/18:0)	Phosphatidylcholine(20:4/18:0)	GPCho(20:4/18:0)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08456;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO7P;	;pmid	24023812
chebi:129438				1-[(3R,9S,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C34H46ClN5O8S	InChI=1S/C34H46ClN5O8S/c1-21-18-40(22(2)20-41)33(42)29-17-27(36-34(43)37-32-24(4)38-48-25(32)5)12-15-30(29)47-23(3)9-7-8-16-46-31(21)19-39(6)49(44,45)28-13-10-26(35)11-14-28/h10-15,17,21-23,31,41H,7-9,16,18-20H2,1-6H3,(H2,36,37,43)/t21-,22+,23+,31+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl	720.278	XQVZVPLVZQHPJK-JFTQGMRCSA-N		chebi:24995		lincs	LSM-40989;	;formula	C34H46ClN5O8S
chebi:48814		chebi:34621	chebi:48812		trichloroacetaldehyde		HFFLGKNGCAIQMO-UHFFFAOYSA-N	Chloral	147.38800	C2HCl3O	TRI-CHLORO-ACETALDEHYDE	Trichloroacetaldehyde	2,2,2-trichloroethanal	[H]C(=O)C(Cl)(Cl)Cl	InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H	trichloroacetaldehyde		chebi:17478		wikipedia	Chloral;	;beilstein	506422;	;pdbechem	CLX;	;kegg	C14866;	;formula	147.38800	C2HCl3O;	;drugbank	DB02650;	;cas	75-87-6;	;patent	CN102108046	CN102030623;	;reaxys	506422;	;pmid	14975357
chebi:73091				1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)		(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropyl octadecanoate	PG(18:0/0:0)	512.61420	C24H49O9P	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)CO	HFJVKBVEKQHVTO-XZOQPEGZSA-N	(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropyl stearate	InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30)/t22-,23+/m0/s1	1-stearoyl-sn-glycero-3-phospho-(1'-sn-glycerol)		chebi:64845		reaxys	20444696;	;formula	C24H49O9P;	;lipid_maps_instance	LMGP04050009
chebi:59204				carbetocin		[H][C@]1(NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC	carbetocino	988.16100	carbetocinum	deamino-2-O-methyltyrosine-1-carbaoxytocin	1-{[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-L-prolyl-L-leucylglycinamide	C45H69N11O12S	InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1	NSTRIRCPWQHTIA-DTRKZRJBSA-N	1-butanoic acid-2-(O-methyl-L-tyrosine)-1-carbaoxytocin	carbetocin	1-butyric acid-2-(3-(p-methoxyphenyl)-L-alanine)oxytocin		chebi:24533		beilstein	9985308;	;kegg	C18365	D07229;	;formula	C45H69N11O12S;	;drugbank	DB01282;	;cas	37025-55-1;	;patent	DE2732175
chebi:59403				glutathione amide disulfide		N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(N)=O)C(=O)NCC(N)=O)C(O)=O	GHAQVXIUYDMOEB-BJDJZHNGSA-N	L-gamma-glutamyl-L-cysteinylglycinamide disulfide	GASSGA	GASSAG	InChI=1S/C20H34N8O10S2/c21-9(19(35)36)1-3-15(31)27-11(17(33)25-5-13(23)29)7-39-40-8-12(18(34)26-6-14(24)30)28-16(32)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H2,23,29)(H2,24,30)(H,25,33)(H,26,34)(H,27,31)(H,28,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1	(2S,2'S)-5,5'-[disulfanediylbis({(2R)-3-[(2-amino-2-oxoethyl)amino]-3-oxopropane-1,2-diyl}imino)]bis(2-amino-5-oxopentanoic acid)	610.66200	C20H34N8O10S2	GASH disulfide		chebi:35489	chebi:37622		pmid	11399772	8755912;	;formula	C20H34N8O10S2
chebi:89861				6-amino-5[N-methylformylamino]-1-methyluracil		InChI=1S/C7H10N4O3/c1-3(12)9-4-5(8)11(2)7(14)10-6(4)13/h8H2,1-2H3,(H,9,12)(H,10,13,14)	198.180	N-(6-amino-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide	C7H10N4O3	O=C1C(=C(N)N(C(=O)N1)C)NC(=O)C	XWCBQDPCEYHYRB-UHFFFAOYSA-N				hmdb	HMDB59771;	;pmid	8837245;	;formula	C7H10N4O3
chebi:77620				5-oxido-6-methylpyridinium-3,4-dicarboxylate		195.13010	LVJJEIJOKPHQOU-UHFFFAOYSA-L	6-methyl-5-oxidopyridinium-3,4-dicarboxylate	5-hydroxy-6-methylpyridine-3,4-dicarboxylate	Cc1[nH+]cc(C([O-])=O)c(C([O-])=O)c1[O-]	C8H5NO5	InChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)/p-2		chebi:36173		formula	C8H5NO5
chebi:122442				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[[4-oxanyl(oxo)methyl]amino]ethyl]-3-oxanyl]-4-pyridinecarboxamide		391.462	InChI=1S/C20H29N3O5/c24-13-18-17(23-20(26)14-3-8-21-9-4-14)2-1-16(28-18)5-10-22-19(25)15-6-11-27-12-7-15/h3-4,8-9,15-18,24H,1-2,5-7,10-13H2,(H,22,25)(H,23,26)/t16-,17+,18+/m0/s1	ZAWCCEHPCRSVNF-RCCFBDPRSA-N	C20H29N3O5	C1C[C@H]([C@H](O[C@@H]1CCNC(=O)C2CCOCC2)CO)NC(=O)C3=CC=NC=C3				lincs	LSM-33885;	;formula	C20H29N3O5
chebi:48023				(2S)-3'-hydroxyflavanone		Oc1cccc(c1)[C@@H]1CC(=O)c2ccccc2O1	C15H12O3	InChI=1S/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2/t15-/m0/s1	JVSPTYZZNUXJHN-HNNXBMFYSA-N	(2S)-2-(3-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	240.25398		chebi:48022		beilstein	1288275;	;formula	C15H12O3
chebi:31747				aldehydo-D-kanosamine		3-Amino-3-deoxyglucose	3-amino-3-deoxy-D-glucose	[H]C(=O)[C@H](O)[C@@H](N)[C@H](O)[C@H](O)CO	InChI=1S/C6H13NO5/c7-5(3(10)1-8)6(12)4(11)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1	kanosamine	D-kanosamine	C6H13NO5	FOEXHEVNPRRHDY-SLPGGIOYSA-N	aldehydo-kanosamine	179.17110				cas	576-44-3;	;reaxys	1724593;	;formula	C6H13NO5
chebi:65588				caseanigrescen A		(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,9-tris(acetyloxy)-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl butanoate	C30H42O10	[H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(C)=O)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O	GFJLYOYUCCNCHS-XAOZSVRPSA-N	InChI=1S/C30H42O10/c1-9-11-24(34)39-21-14-22-27(37-19(6)32)40-28(38-20(7)33)30(22)23(15-21)29(8,13-12-16(3)10-2)17(4)25(26(30)35)36-18(5)31/h10,14,17,21,23,25-28,35H,2-3,9,11-13,15H2,1,4-8H3/t17-,21+,23+,25-,26+,27+,28-,29-,30-/m1/s1	562.64850		chebi:35681	chebi:50477	chebi:47622	chebi:37407		pmid	17315961;	;formula	C30H42O10;	;reaxys	11042048
chebi:91729				4-chloro-N-[2-(4-morpholinyl)cyclohexyl]benzenesulfonamide		AYQCZQKMGKDZPS-UHFFFAOYSA-N	358.885	InChI=1S/C16H23ClN2O3S/c17-13-5-7-14(8-6-13)23(20,21)18-15-3-1-2-4-16(15)19-9-11-22-12-10-19/h5-8,15-16,18H,1-4,9-12H2	C1CCC(C(C1)NS(=O)(=O)C2=CC=C(C=C2)Cl)N3CCOCC3	C16H23ClN2O3S		chebi:35358		lincs	LSM-1589;	;formula	C16H23ClN2O3S
chebi:30813		chebi:23572	chebi:41906	chebi:4347		decanoic acid		C10H20O2	InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)	Decanoate	C10:0	n-decoic acid	n-Capric acid	172.265	n-decylic acid	caprinic acid	C(CCCCCC)CCC(=O)O	1-nonanecarboxylic acid	10:0	decanoic acid	capric acid	DECANOIC ACID	Decylic acid	Decanoic acid	CH3-[CH2]8-COOH	decoic acid	GHVNFZFCNZKVNT-UHFFFAOYSA-N	Kaprinsaeure	n-decanoic acid	Dekansaeure		chebi:39418	chebi:59554		pdbechem	DKA;	;kegg	C01571;	;formula	C10H20O2;	;lipid_maps_instance	LMFA01010010;	;beilstein	1754556;	;metacyc	CPD-3617;	;ecmdb	ECMDB21204;	;cas	334-48-5;	;hmdb	HMDB00511;	;knapsack	C00001213;	;gmelin	69184;	;drugbank	DB03600;	;ymdb	YMDB00677;	;pmid	19168249	24284257	24357269	20661498
chebi:102892				N-(cyclohexylmethyl)-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(1-methyl-4-imidazolyl)sulfonylamino]-2-oxanyl]acetamide		VHNINRJVEBHVBF-BRWVUGGUSA-N	428.548	InChI=1S/C19H32N4O5S/c1-23-11-19(21-13-23)29(26,27)22-16-8-7-15(28-17(16)12-24)9-18(25)20-10-14-5-3-2-4-6-14/h11,13-17,22,24H,2-10,12H2,1H3,(H,20,25)/t15-,16-,17-/m1/s1	C19H32N4O5S	CN1C=C(N=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCC3CCCCC3				lincs	LSM-14238;	;formula	C19H32N4O5S
chebi:120733				3-[5-(5-methyl-2-thiophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-pyridinyloxy)propyl]propanamide		InChI=1S/C18H20N4O3S/c1-12(24-14-4-3-9-19-11-14)10-20-16(23)7-8-17-21-22-18(25-17)15-6-5-13(2)26-15/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,20,23)	CC1=CC=C(S1)C2=NN=C(O2)CCC(=O)NCC(C)OC3=CN=CC=C3	372.443	BLOWEBNRYNTZBA-UHFFFAOYSA-N	C18H20N4O3S		chebi:35618		lincs	LSM-32175;	;formula	C18H20N4O3S
chebi:57990				2-dehydro-3-deoxy-D-gluconate		WPAMZTWLKIDIOP-WVZVXSGGSA-M	2-dehydro-3-deoxy-D-gluconate	2-dehydro-3-deoxy-D-gluconate anion	C6H9O6	3-deoxy-D-erythro-hex-2-ulosonate	InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5+/m0/s1	177.13210	OC[C@@H](O)[C@@H](O)CC(=O)C([O-])=O	2-dehydro-3-deoxy-D-gluconate(1-)		chebi:35179	chebi:33721		reaxys	6697389;	;formula	C6H9O6;	;pmid	16794308
chebi:18082		chebi:477	chebi:11132	chebi:18854		1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose		InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1	940.67720	Pentagalloyl-beta-D-glucose	C41H32O26	1,2,3,4,6-Pgg	1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose	1,2,3,4,6-pentakis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose	QJYNZEYHSMRWBK-NIKIMHBISA-N	beta-D-glucopyranose pentakis(3,4,5-trihydroxybenzoate)	1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose	Pentagalloylglucose	Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1		chebi:37576	chebi:24183		cas	14937-32-7;	;beilstein	79674;	;kegg	C04576;	;knapsack	C00002933;	;formula	C41H32O26
chebi:71384				N-(2-hydroxytetracosanoyl)-15-methylhexadecasphing-4-enine		AQFSCZQHGPCOII-XFNILPMGSA-N	InChI=1S/C41H81NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-40(45)41(46)42-38(36-43)39(44)34-31-28-25-23-20-21-24-27-30-33-37(2)3/h31,34,37-40,43-45H,4-30,32-33,35-36H2,1-3H3,(H,42,46)/b34-31+/t38-,39+,40?/m0/s1	652.08610	N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]-2-hydroxytetracosanamide	C41H81NO4	CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C		chebi:70846		formula	C41H81NO4
chebi:84512				1-stearoyl-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoserine		LIBQKAKFGGIIDU-NVSSCHKGSA-N	PSer(18:0/20:3n6)	InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,40-41H,3-10,12,14-16,18,20-21,23,25-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,19-17-,24-22-/t40-,41+/m1/s1	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCC\\C=C/C\\C=C/C\\C=C/CCCCC	O-{hydroxy[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}-L-serine	1-Stearoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoserine	814.08050	PS(18:0/20:3w6)	PS(18:0/20:3)	Phosphatidylserine(18:0/20:3n6)	Phosphatidylserine(18:0/20:3)	C44H80NO10P	PSer(18:0/20:3w6)	PS(18:0/20:3(8Z,11Z,14Z))	PSer(18:0/20:3)		chebi:90435		hmdb	HMDB12382;	;formula	C44H80NO10P;	;lipid_maps_instance	LMGP03010885
chebi:104666				1-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C	C31H43F3N4O5	608.693	InChI=1S/C31H43F3N4O5/c1-20-17-38(21(2)19-39)29(40)26-16-25(36-30(41)35-24-11-9-23(10-12-24)31(32,33)34)13-14-27(26)43-22(3)8-6-7-15-42-28(20)18-37(4)5/h9-14,16,20-22,28,39H,6-8,15,17-19H2,1-5H3,(H2,35,36,41)/t20-,21+,22+,28-/m1/s1	GMYAYTAKTSTYEI-DCRAHPAHSA-N		chebi:24995		lincs	LSM-16029;	;formula	C31H43F3N4O5
chebi:120869				N-[2-(1-azepanyl)phenyl]-2-(1,3-benzoxazol-2-ylthio)acetamide		C21H23N3O2S	YZVPKTNHPGPCIU-UHFFFAOYSA-N	381.493	InChI=1S/C21H23N3O2S/c25-20(15-27-21-23-17-10-4-6-12-19(17)26-21)22-16-9-3-5-11-18(16)24-13-7-1-2-8-14-24/h3-6,9-12H,1-2,7-8,13-15H2,(H,22,25)	C1CCCN(CC1)C2=CC=CC=C2NC(=O)CSC3=NC4=CC=CC=C4O3				lincs	LSM-32312;	;formula	C21H23N3O2S
chebi:110023				1-[[(2R,3R)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	548.555	JSXDBGGCWARADO-YDSTWLSQSA-N	C27H31F3N4O5	InChI=1S/C27H31F3N4O5/c1-16-13-34(17(2)15-35)25(37)22-11-19(6-5-18(3)36)12-31-24(22)39-23(16)14-33(4)26(38)32-21-9-7-20(8-10-21)27(28,29)30/h7-12,16-18,23,35-36H,13-15H2,1-4H3,(H,32,38)/t16-,17+,18+,23+/m1/s1				lincs	LSM-21450;	;formula	C27H31F3N4O5
chebi:179557		chebi:7515		neostigmine bromide		Neoserine bromide	Stigmanol bromide	Eustigmin bromide	303.19500	Leostigmine bromide	(m-Hydroxyphenyl)trimethylammonium bromide dimethylcarbamate	3-Dimethylcarbamoxyphenyl trimethyl ammonium bromide	3-Hydroxyphenyltrimethylammonium bromide dimethylcarbamic ester	neostigmini bromidum	Philostigmin bromide	3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium bromide	LULNWZDBKTWDGK-UHFFFAOYSA-M	Kirkstigmine bromide	Synstigmin bromide	Neostigmine methyl bromide	bromuro de neostigmina	C12H19N2O2.Br	Proserine bromide	InChI=1S/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1;/p-1	bromure de neostigmine	C12H19BrN2O2	[Br-].CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C	neostigmine bromide	neo-Proserin				wikipedia	Neostigmine;	;beilstein	3640678;	;kegg	C08197	D00995;	;formula	303.19500	C12H19N2O2.Br	C12H19BrN2O2;	;cas	114-80-7;	;pmid	4781030	6196640	13653318	23948245	4034636	900286	13008368	5539739;	;reaxys	3640678
chebi:84231				(3E)-2,6-dimethyloct-3-ene		InChI=1S/C10H20/c1-5-10(4)8-6-7-9(2)3/h6-7,9-10H,5,8H2,1-4H3/b7-6+	CCC(C)C\\C=C\\C(C)C	UUHFPYZUZFHRJP-VOTSOKGWSA-N	C10H20	(3E)-2,6-dimethyloct-3-ene	140.26580		chebi:32878		reaxys	1840080;	;formula	C10H20;	;pmid	25518943
chebi:115498				1-[(3-methylphenyl)methyl]benzimidazole		222.286	CLVZYYZRLSFTTE-UHFFFAOYSA-N	InChI=1S/C15H14N2/c1-12-5-4-6-13(9-12)10-17-11-16-14-7-2-3-8-15(14)17/h2-9,11H,10H2,1H3	C15H14N2	CC1=CC(=CC=C1)CN2C=NC3=CC=CC=C32				lincs	LSM-26955;	;formula	C15H14N2
chebi:66713				Pacificin C(rel)		338.48160	[H][C@]12CC[C@](C)(O)[C@@]3([H])C[C@]3([H])[C@](C)(CC[C@]1(C)O2)C\\C=C\\C(C)(C)OO	QVXHUQXNTXETOI-IMMUYQCLSA-N	C20H34O4	InChI=1S/C20H34O4/c1-17(2,24-22)8-6-9-18(3)11-12-20(5)16(23-20)7-10-19(4,21)15-13-14(15)18/h6,8,14-16,21-22H,7,9-13H2,1-5H3/b8-6+/t14-,15-,16-,18-,19-,20-/m0/s1	rel-(1S,2S,5S,7S,10R,11S)-10-[4-Hydroperoxy-4-methyl-2-penten-1-yl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol		chebi:26878		pmid	15679321;	;formula	C20H34O4
chebi:89895				PC(o-18:0/18:2(9Z,12Z))		GPCho(18:0/18:2n6)	Phosphatidylcholine(18:0/18:2n6)	1-Stearyl-2-linoleoyl-sn-glycero-3-phosphocholine	Lecithin	772.132	PC(18:0/18:2w6)	PC ae C36:2	PC(18:0/18:2)	PC(36:2)	trimethyl(2-{[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecyloxy)propyl phosphonato]oxy}ethyl)azanium	C44H86NO7P	Phosphatidylcholine(18:0/18:2)	GPCho(18:0/18:2w6)	Phosphatidylcholine(18:0/18:2w6)	LMGTVCKIUNTOEP-HJTCUGKVSA-N	PC(O-36:2)	InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,43H,6-14,16,18-20,22,24-42H2,1-5H3/b17-15-,23-21-/t43-/m1/s1	Phosphatidylcholine(36:2)	O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])CCCCCCCCCCCCCCCCCC	PC(18:0/18:2n6)	GPCho(18:0/18:2)	GPCho(36:2)		chebi:36313		hmdb	HMDB13418;	;pmid	24023812;	;formula	C44H86NO7P
chebi:51485				isopropenyllithium		C3H5Li	(1-methylethenyl)lithium	VXNJNMSEJLGMFP-UHFFFAOYSA-N	InChI=1S/C3H5.Li/c1-3-2;/h1H2,2H3;	[Li]C(C)=C	prop-1-en-2-yllithium	48.01280				beilstein	1098288;	;gmelin	163996;	;formula	C3H5Li
chebi:106443				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C	InChI=1S/C21H33N3O6S/c1-7-20(25)24-11-14(2)19(29-5)12-23(4)21(26)17-10-16(22-31(6,27)28)8-9-18(17)30-13-15(24)3/h8-10,14-15,19,22H,7,11-13H2,1-6H3/t14-,15-,19+/m0/s1	LLKOVVHLWKWLBT-YZVOILCLSA-N	C21H33N3O6S	455.570		chebi:24995		lincs	LSM-17802;	;formula	C21H33N3O6S
chebi:107820				6-(4-benzoyl-1-piperazinyl)-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile		C25H30N4O2	LMMSCJMQRKXZQB-UHFFFAOYSA-N	418.532	InChI=1S/C25H30N4O2/c1-17(2)22-21-16-31-25(3,4)14-19(21)20(15-26)23(27-22)28-10-12-29(13-11-28)24(30)18-8-6-5-7-9-18/h5-9,17H,10-14,16H2,1-4H3	CC(C)C1=C2COC(CC2=C(C(=N1)N3CCN(CC3)C(=O)C4=CC=CC=C4)C#N)(C)C				lincs	LSM-19197;	;formula	C25H30N4O2
chebi:110884				3-(1,3-benzodioxol-5-yl)-1-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		InChI=1S/C32H46N4O7/c1-21-17-36(22(2)19-37)31(38)26-16-25(34(4)5)11-13-27(26)43-23(3)9-7-8-14-40-30(21)18-35(6)32(39)33-24-10-12-28-29(15-24)42-20-41-28/h10-13,15-16,21-23,30,37H,7-9,14,17-20H2,1-6H3,(H,33,39)/t21-,22-,23+,30+/m1/s1	C32H46N4O7	SIEZSLVXLUPDNY-LRKPSKMWSA-N	598.731	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4		chebi:24995		lincs	LSM-22328;	;formula	C32H46N4O7
chebi:69455				5,3'-di-O-methylluteolin		C17H14O6	314.28950	InChI=1S/C17H14O6/c1-21-14-5-9(3-4-11(14)19)13-8-12(20)17-15(22-2)6-10(18)7-16(17)23-13/h3-8,18-19H,1-2H3	COc1cc(ccc1O)-c1cc(=O)c2c(OC)cc(O)cc2o1	chrysoeriol 5-methyl ether	7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxy-4H-chromen-4-one	JDMXMMBASFOTIF-UHFFFAOYSA-N		chebi:23798		pmid	21875046;	;formula	C17H14O6;	;reaxys	1326972
chebi:108557				cyclohexanecarboxylic acid [2-oxo-2-[4-(1-piperidinyl)anilino]ethyl] ester		InChI=1S/C20H28N2O3/c23-19(15-25-20(24)16-7-3-1-4-8-16)21-17-9-11-18(12-10-17)22-13-5-2-6-14-22/h9-12,16H,1-8,13-15H2,(H,21,23)	C20H28N2O3	344.449	VIGALXYLSBVOPL-UHFFFAOYSA-N	C1CCC(CC1)C(=O)OCC(=O)NC2=CC=C(C=C2)N3CCCCC3				lincs	LSM-19931;	;formula	C20H28N2O3
chebi:63781				traseolide		CC(C)C1C(C)C(C)(C)c2cc(C)c(cc12)C(C)=O	InChI=1S/C18H26O/c1-10(2)17-12(4)18(6,7)16-8-11(3)14(13(5)19)9-15(16)17/h8-10,12,17H,1-7H3	258.39840	IMRYETFJNLKUHK-UHFFFAOYSA-N	C18H26O	1-[1,1,2,6-tetramethyl-3-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]ethanone		chebi:51867	chebi:76224		cas	68140-48-7;	;pmid	10525411;	;formula	C18H26O
chebi:82714				N-cyclopropyl-3-\{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydropyrazolo[3,4-b]pyridin-4-yl]amino\}-4-methylbenzamide		WMEYCLAVMZKZCS-UHFFFAOYSA-N	N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide	C24H21F2N5O2	InChI=1S/C24H21F2N5O2/c1-13-3-4-14(23(33)28-16-6-7-16)9-19(13)29-20-11-22(32)30(2)24-17(20)12-27-31(24)21-8-5-15(25)10-18(21)26/h3-5,8-12,16,29H,6-7H2,1-2H3,(H,28,33)	449.45260	Cc1ccc(cc1Nc1cc(=O)n(C)c2n(ncc12)-c1ccc(F)cc1F)C(=O)NC1CC1		chebi:22702		drugbank	DB08349;	;pdbechem	P37;	;reaxys	19148422;	;formula	C24H21F2N5O2;	;pmid	19574047
chebi:16549		chebi:9804	chebi:22092	chebi:13448		UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose		590.36970	FUUMLYWEEZBCQR-FMASKQBNSA-N	InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/t6-,8-,10-,11-,12-,13+,14-,15-,16?/m1/s1	C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N	UDP-2-acetamido-4-amino-2,4,6-trideoxyglucose	uridine 5'-[3-(2-acetamido-4-amino-2,4,6-trideoxy-D-glucopyranosyl) dihydrogen diphosphate]	C17H28N4O15P2		chebi:35262		formula	C17H28N4O15P2
chebi:63044				jeffamine monoamine		jeffamine monoamines	C6H15NO2	jeffamine M series	133.18880				formula	C6H15NO2
chebi:17572		chebi:2026	chebi:12104	chebi:20540		5-amino-2-oxopentanoate		alpha-Keto-delta-aminopentanoate	alpha-keto-delta-aminopentanoate	5-Amino-2-oxopentanoic acid	5-Amino-2-oxopentanoate	2-Oxo-5-amino-pentanoate	130.12196	5-amino-2-oxopentanoate	2-oxo-5-amino-pentanoate	2-Oxo-5-aminovalerate	BWHGMFYTDQEALD-UHFFFAOYSA-M	2-oxo-5-aminopentanoate	NCCCC(=O)C([O-])=O	C5H8NO3	2-Oxo-5-aminopentanoate	InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)/p-1		chebi:35179		kegg	C01110;	;formula	C5H8NO3
chebi:122793				N-[(5S,6R,9R)-8-(1,3-benzodioxol-5-ylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		C33H37N3O8	RAUAIKRQHBPTMD-PAZSBGSYSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)CC5=CC6=C(C=C5)OCO6	603.663	InChI=1S/C33H37N3O8/c1-20-14-36(15-22-5-9-26-29(11-22)43-18-41-26)21(2)17-40-28-13-24(7-8-25(28)33(38)35(3)16-31(20)39-4)34-32(37)23-6-10-27-30(12-23)44-19-42-27/h5-13,20-21,31H,14-19H2,1-4H3,(H,34,37)/t20-,21-,31-/m1/s1		chebi:24995		lincs	LSM-34236;	;formula	C33H37N3O8
chebi:123364				2-(4-chlorophenyl)-3-(2-furanylmethyl)imidazo[4,5-b]quinoxaline		C1=CC=C2C(=C1)N=C3C(=N2)N(C(=N3)C4=CC=C(C=C4)Cl)CC5=CC=CO5	InChI=1S/C20H13ClN4O/c21-14-9-7-13(8-10-14)19-24-18-20(25(19)12-15-4-3-11-26-15)23-17-6-2-1-5-16(17)22-18/h1-11H,12H2	C20H13ClN4O	360.797	ZSDWKLSARSJGSZ-UHFFFAOYSA-N				lincs	LSM-34806;	;formula	C20H13ClN4O
chebi:94151				4-[[(5-chloro-2-methoxyanilino)-sulfanylidenemethyl]amino]-1-ethyl-3-pyrazolecarboxamide		CCN1C=C(C(=N1)C(=O)N)NC(=S)NC2=C(C=CC(=C2)Cl)OC	InChI=1S/C14H16ClN5O2S/c1-3-20-7-10(12(19-20)13(16)21)18-14(23)17-9-6-8(15)4-5-11(9)22-2/h4-7H,3H2,1-2H3,(H2,16,21)(H2,17,18,23)	C14H16ClN5O2S	353.829	PCHRYHSDDPPZBV-UHFFFAOYSA-N				lincs	LSM-4766;	;formula	C14H16ClN5O2S
chebi:67451				ananolignan N		C32H40O10	CCCC(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(=O)C(\\C)=C/C)c2cc(OC)c(OC)c(OC)c2-c2c1cc1OCOc1c2OC	YWOQCMUIZIFGSH-NWTVNDALSA-N	584.65400	(5R,6S,7R,8R)-8-(butyryloxy)-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl (2Z)-2-methylbut-2-enoate	InChI=1S/C32H40O10/c1-10-12-23(33)41-26-17(4)18(5)27(42-32(34)16(3)11-2)19-13-21(35-6)28(36-7)30(37-8)24(19)25-20(26)14-22-29(31(25)38-9)40-15-39-22/h11,13-14,17-18,26-27H,10,12,15H2,1-9H3/b16-11-/t17-,18+,26-,27-/m1/s1		chebi:35618	chebi:51702	chebi:50477		pmid	21381710;	;formula	C32H40O10;	;reaxys	21534269
chebi:81746				azimsulfuron		DPX 47	InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24)	A-8947	424.397	N-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide	DPX-A 8947	A8947	MAHPNPYYQAIOJN-UHFFFAOYSA-N	IN-A 894	C13H16N10O5S	N-[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide	A 8947	1-(4,6-dimethoxypyrimidin-2-yl)-3-[1-methyl-4-(2-methyl-2H-tetrazol-5-yl)pyrazol-5-ylsulfonyl]urea	C1(=CC(=NC(=N1)NC(NS(C=2N(N=CC2C3=NN(N=N3)C)C)(=O)=O)=O)OC)OC		chebi:35618	chebi:76983		pesticides	azimsulfuron;	;kegg	C18438;	;hmdb	HMDB33145;	;formula	C13H16N10O5S;	;cas	120162-55-2;	;reaxys	8284859
chebi:124007				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		C29H35Cl2N5O4	UUINWFIMSXKYJK-AZZGJVAJSA-N	InChI=1S/C29H35Cl2N5O4/c1-17-13-36(19(3)16-37)29(39)21-7-6-8-24(32-28(38)25-11-18(2)33-35(25)5)27(21)40-26(17)15-34(4)14-20-9-10-22(30)23(31)12-20/h6-12,17,19,26,37H,13-16H2,1-5H3,(H,32,38)/t17-,19-,26+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	588.526		chebi:23697		lincs	LSM-35449;	;formula	C29H35Cl2N5O4
chebi:34957				S-(1,2-Dichlorovinyl)glutathione		DCVG	C12H17Cl2N3O6S	IXARYIJEQUJTIZ-KWRIXSAHSA-N	InChI=1S/C12H17Cl2N3O6S/c13-3-8(14)24-5-7(11(21)16-4-10(19)20)17-9(18)2-1-6(15)12(22)23/h3,6-7H,1-2,4-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/b8-3-/t6-,7-/m0/s1	S-(1,2-Dichlorovinyl)glutathione	402.252	N[C@@H](CCC(=O)N[C@@H](CS\\C(Cl)=C/Cl)C(=O)NCC(O)=O)C(O)=O		chebi:16670		kegg	C14868;	;formula	C12H17Cl2N3O6S
chebi:77695				1-arachidonyl-2-palmityl-sn-glycero-3-phosphocholine		1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-O-hexadecyl-sn-glycero-3-phosphocholine	1-arachidonyl-2-O-palmityl-sn-glycero-3-phosphocholine	DPKNRBFBYHMBIU-WWBBCYQPSA-N	768.09810	C44H82NO7P	InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)50-41-43(42-52-53(47,48)51-40-38-45(3,4)5)49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,43H,6-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/b16-14-,22-20-,25-24-,31-29-/t43-/m1/s1	1-(5Z,8Z,11Z,14Z-icosatetraenoyl)-2-hexadecyl-sn-glycero-3-phosphocholine	1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-hexadecyl-sn-glycero-3-phosphocholine	(2R)-2-(hexadecyloxy)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCCCCCCCCCCCO[C@H](COC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C		chebi:65215	chebi:15843		pmid	7794891;	;formula	C44H82NO7P
chebi:70203				2''-O-alpha-L-rhamnosylisoorietin		594.51810	(1S)-1,5-anhydro-2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-glucitol	InChI=1S/C27H30O15/c1-8-19(33)22(36)24(38)27(39-8)42-26-23(37)20(34)16(7-28)41-25(26)18-13(32)6-15-17(21(18)35)12(31)5-14(40-15)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-20,22-30,32-38H,7H2,1H3/t8-,16+,19-,20+,22+,23-,24+,25-,26+,27-/m0/s1	isoorientin 2''-O-rhamnoside	C27H30O15	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O	IUYFTHKQEWZTHY-QMVGNYJJSA-N		chebi:28596		pmid	21080643;	;formula	C27H30O15;	;reaxys	8028926
chebi:73262				1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate		InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H2,42,43,44)/b13-11-,18-17-,22-20-,28-26-/t37-/m1/s1	(2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	696.93410	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	1-Palmitoyl-2-arachidonoyl-sn-glycerol 3-phosphate	PA(16:0/20:4)	SPYWWYSOADUXOQ-YABMZCMSSA-N	C39H69O8P	2-arachidonoyl-1-palmitoyl-sn-glycero-3-phosphate	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphate	PA(16:0/20:4(5Z,8Z,11Z,14Z))		chebi:29089		formula	C39H69O8P;	;lipid_maps_instance	LMGP10010025
chebi:94753				(6R,7S)-3-[(4-carbamoyl-1-pyridin-1-iumyl)methyl]-8-oxo-7-[[(2R)-1-oxo-2-phenyl-2-sulfoethyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		SYLKGLMBLAAGSC-LUQKVYGDSA-O	C22H21N4O8S2	C1C(=C(N2[C@H](S1)[C@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)S(=O)(=O)O)C(=O)O)C[N+]4=CC=C(C=C4)C(=O)N	InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/p+1/t15-,17+,21+/m0/s1	533.557		chebi:23066		lincs	LSM-5865;	;formula	C22H21N4O8S2
chebi:78696				cercosporamide		GEWLYFZWVLXQME-MRXNPFEDSA-N	C16H13NO7	(9aS)-8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide	331.27690	CC(=O)C1=C(O)C=C2Oc3c(c(O)cc(O)c3C(N)=O)[C@]2(C)C1=O	InChI=1S/C16H13NO7/c1-5(18)10-7(20)4-9-16(2,14(10)22)12-8(21)3-6(19)11(15(17)23)13(12)24-9/h3-4,19-21H,1-2H3,(H2,17,23)/t16-/m1/s1		chebi:51867	chebi:29347		cas	131436-22-1;	;patent	KR20080033345	JP2008214336	US2010152467	WO2007018194	EP1914313	CN101292039;	;reaxys	5485233;	;formula	C16H13NO7;	;pmid	21814808	15302826	23509154	8289782
chebi:55545				4-hydroxy-2,6-dimethylaniline		GCWYXRHXGLFVFE-UHFFFAOYSA-N	4-Hydroxy-2,6-dimethylaniline	4-Amino-3,5-dimethylphenol	1,3-Dimethyl-2-amino-5-xylenol	InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3	4-Amino-3,5-xylenol	Cc1cc(O)cc(C)c1N	137.17900	3,5-Dimethyl-4-aminophenol	C8H11NO	4-amino-3,5-dimethylphenol				cas	3096-70-6;	;kegg	C16570;	;formula	C8H11NO;	;beilstein	2082260;	;reaxys	2082260;	;pmid	9989796	7955068
chebi:90679				torkinib		N1=CN=C2N(N=C(C=3NC4=C(C3)C=C(C=C4)O)C2=C1N)C(C)C	PP-242	MFAQYJIYDMLAIM-UHFFFAOYSA-N	PP242	PP 242	InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19)	2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol	C16H16N6O	2-(4-Amino-1-isopropyl-1H-pyrazolo(3,4-d)pyrimidin-3-yl)-1H-indol-5-ol	308.338				pdbechem	P2X;	;hmdb	HMDB60607;	;formula	C16H16N6O;	;cas	1092351-67-1;	;pmid	26163195	25535978	25415435	25188886	24316308	26548560	23542178	26636543	26586952	23636326	25239638	25440763	25035961	26719046;	;reaxys	11730137
chebi:57989				2-dehydro-3-deoxy-D-galactonate		3-deoxy-D-threo-hex-2-ulosonate	2-dehydro-3-deoxy-D-galactonate	InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5-/m1/s1	C6H9O6	OC[C@@H](O)[C@H](O)CC(=O)C([O-])=O	2-dehydro-3-deoxy-D-galactonate(1-)	2-dehydro-3-deoxy-D-galactonate anion	177.13210	WPAMZTWLKIDIOP-NQXXGFSBSA-M		chebi:33721		reaxys	3665507;	;formula	C6H9O6
chebi:59129				mono(p-azobenzenearsonic acid)-L-tyrosylphosphatidylethanolamine		3-[(4-arsonophenyl)diazenyl]-N-(2-{[(2,3-diacyloxypropoxy)(hydroxy)phosphoryl]oxy}ethyl)-L-tyrosinamide	N[C@@H](Cc1ccc(O)c(c1)N=Nc1ccc(cc1)[As](O)(O)=O)C(=O)NCCOP(O)(=O)OCC(COC([*])=O)OC([*])=O	ABA-Tyr-PE	C22H26AsN4O13PR2	mono(p-azobenzenearsonic acid)tyrosylphosphatidylethanolamine	660.35620		chebi:36314		pmid	62794	53840	1138864;	;formula	C22H26AsN4O13PR2
chebi:87811				beta-D-GalpNAc6S-(1->4)-D-GlcpNAc		2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(O)(=O)=O)O)O)NC(C)=O)O)NC(=O)C)O	(6S)GalNAcbeta1-4GlcNAc	504.465	2-acetamido-4-O-(2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranosyl)-2-deoxy-D-glucopyranose	(6S)GalNAcb1-4GlcNAc	C16H28N2O14S	[6OSO3]GalNAcbeta1-4GlcNAc	N-acetyl-6-O-sulfo-beta-D-galactosaminyl-(1->4)-N-acetyl-D-glucosamine	MMPQUGBGPGMLGD-CAQKAZPESA-N	InChI=1S/C16H28N2O14S/c1-5(20)17-9-13(24)14(7(3-19)30-15(9)25)32-16-10(18-6(2)21)12(23)11(22)8(31-16)4-29-33(26,27)28/h7-16,19,22-25H,3-4H2,1-2H3,(H,17,20)(H,18,21)(H,26,27,28)/t7-,8-,9-,10-,11+,12-,13-,14-,15?,16+/m1/s1				pmid	25568069;	;formula	C16H28N2O14S
chebi:125959				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide		649.723	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	C32H38F3N3O6S	MMCQQUXWRQHPLM-DGIFUFQNSA-N	InChI=1S/C32H38F3N3O6S/c1-21-17-38(22(2)20-39)31(40)16-24-15-26(36-45(41,42)28-12-10-27(43-4)11-13-28)9-14-29(24)44-30(21)19-37(3)18-23-5-7-25(8-6-23)32(33,34)35/h5-15,21-22,30,36,39H,16-20H2,1-4H3/t21-,22+,30+/m1/s1		chebi:35358		lincs	LSM-37526;	;formula	C32H38F3N3O6S
chebi:112520				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		444.528	InChI=1S/C22H32N6O4/c1-16-12-27(17(2)14-29)21(30)5-4-10-28-19(11-24-25-28)15-32-20(16)13-26(3)22(31)18-6-8-23-9-7-18/h6-9,11,16-17,20,29H,4-5,10,12-15H2,1-3H3/t16-,17-,20+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=NC=C3)[C@H](C)CO	C22H32N6O4	IGJDKOMBBXSAPT-HLIPFELVSA-N		chebi:24995		lincs	LSM-23930;	;formula	C22H32N6O4
chebi:70865				3,20-dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococcene		(6E,10S,11E,13R,16E)-10-ethenyl-2,3,6,10,13,17,20,21-octamethyl-docosa-1,6,11,16,21-pentaene	C[C@H](CC\\C=C(/C)CCC(C)C(C)=C)\\C=C\\[C@@](C)(CC\\C=C(/C)CCC(C)C(C)=C)C=C	InChI=1S/C32H54/c1-12-32(11,23-14-17-28(7)19-21-31(10)26(4)5)24-22-29(8)16-13-15-27(6)18-20-30(9)25(2)3/h12,15,17,22,24,29-31H,1-2,4,13-14,16,18-21,23H2,3,5-11H3/b24-22+,27-15+,28-17+/t29-,30?,31?,32-/m1/s1	438.77120	3,20-dimethyl-1,2,21,22-tetradehydro-2,3,20,21-tetrahydrobotryococcene	YIERDWVPDSIPLW-HDQHPOANSA-N	C32H54	dimethylbotryococcene	(6E,10S,11E,13R,16E)-2,3,6,10,13,17,20,21-octamethyl-10-vinyldocosa-1,6,11,16,21-pentaene				metacyc	CPD-14262;	;formula	C32H54;	;pmid	22241476
chebi:94209				2-bromo-4-[[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methylidene]-6-methoxy-1-cyclohexa-2,5-dienone		InChI=1S/C16H19BrN4O2S/c1-23-13-8-10(7-12(17)14(13)22)9-18-21-15(19-20-16(21)24)11-5-3-2-4-6-11/h7-9,11,18H,2-6H2,1H3,(H,20,24)	411.318	COC1=CC(=CNN2C(=NNC2=S)C3CCCCC3)C=C(C1=O)Br	RSNAWJQFQRLPDP-UHFFFAOYSA-N	C16H19BrN4O2S				lincs	LSM-4831;	;formula	C16H19BrN4O2S
chebi:108931				N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide		CCSC1=NN=C(S1)NC(=O)C2=CC=C(C=C2)C	InChI=1S/C12H13N3OS2/c1-3-17-12-15-14-11(18-12)13-10(16)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,13,14,16)	C12H13N3OS2	FXBZGRAJYQNAFJ-UHFFFAOYSA-N	279.384		chebi:22702		lincs	LSM-20329;	;formula	C12H13N3OS2
chebi:99285				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester		InChI=1S/C19H27NO8S/c1-25-16-5-3-4-6-18(16)29(23,24)20-10-13(21)11-27-12-17-15(20)8-7-14(28-17)9-19(22)26-2/h3-6,13-15,17,21H,7-12H2,1-2H3/t13-,14+,15+,17-/m1/s1	429.486	COC1=CC=CC=C1S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)OC)O	C19H27NO8S	WAKYUTRBASZCGN-WBTNSWJXSA-N		chebi:35358		lincs	LSM-10664;	;formula	C19H27NO8S
chebi:113275				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester		MNAJUJYQFCFYAB-JENIJYKNSA-N	C21H37N5O5	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OCC(C)C)[C@@H](C)CO	InChI=1S/C21H37N5O5/c1-15(2)13-31-21(29)24(5)11-19-16(3)10-25(17(4)12-27)20(28)7-6-8-26-18(14-30-19)9-22-23-26/h9,15-17,19,27H,6-8,10-14H2,1-5H3/t16-,17-,19+/m0/s1	439.550		chebi:24995		lincs	LSM-24686;	;formula	C21H37N5O5
chebi:117130				[5-[(3,4-difluorophenoxy)methyl]-3-isoxazolyl]-(3-propoxy-1-piperidinyl)methanone		CCCOC1CCCN(C1)C(=O)C2=NOC(=C2)COC3=CC(=C(C=C3)F)F	380.387	InChI=1S/C19H22F2N2O4/c1-2-8-25-14-4-3-7-23(11-14)19(24)18-10-15(27-22-18)12-26-13-5-6-16(20)17(21)9-13/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3	C19H22F2N2O4	VIVKJJABCCIWRK-UHFFFAOYSA-N				lincs	LSM-28579;	;formula	C19H22F2N2O4
chebi:81672				(2S)-methylsuccinyl-CoA		Methylsuccinyl-coenzyme A	InChI=1S/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,14+,18+,19+,20-,24+/m0/s1	C[C@@H](CC(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	881.63300	C26H42N7O19P3S	OUFHQHVVFSERRI-VKBDFPRVSA-N	Methylsuccinyl-CoA	(2S)-methylsuccinyl-coenzyme A		chebi:17984		kegg	C18324;	;reaxys	22539665;	;formula	C26H42N7O19P3S
chebi:97323				3-chloro-N-[(2R,3S)-4-[(3-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@H](CN(C)S(=O)(=O)C2=CC(=CC=C2)Cl)OC	InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-10-6-8-19(24)12-21)22(32-4)14-25(3)33(28,29)20-9-5-7-18(23)11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17+,22-/m0/s1	C22H30Cl2N2O6S2	553.522	WFGAJOALFFTPKS-JKSBSHDWSA-N		chebi:35358		lincs	LSM-8702;	;formula	C22H30Cl2N2O6S2
chebi:119351				LSM-30800		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C)C5=CC=CC=C5N2C)[C@@H](C)CO	IDJKSNHJPUPXKA-FSGGQHMVSA-N	589.747	C33H39N3O5S	InChI=1S/C33H39N3O5S/c1-22-11-10-13-26(17-22)42(39,40)34(4)19-30-23(2)18-36(24(3)20-37)33(38)32-31(27-14-7-6-12-25(27)21-41-30)28-15-8-9-16-29(28)35(32)5/h6-17,23-24,30,37H,18-21H2,1-5H3/t23-,24+,30-/m1/s1		chebi:46867		lincs	LSM-30800;	;formula	C33H39N3O5S
chebi:80426				Delphinidin 3-O-3'',6''-O-dimalonylglucoside		C27H25O18	637.47660	InChI=1S/C27H24O18/c28-10-3-12(29)11-5-16(25(42-15(11)4-10)9-1-13(30)22(38)14(31)2-9)43-27-24(40)26(45-21(37)7-19(34)35)23(39)17(44-27)8-41-20(36)6-18(32)33/h1-5,17,23-24,26-27,39-40H,6-8H2,(H6-,28,29,30,31,32,33,34,35,38)/p+1/t17-,23-,24-,26+,27-/m1/s1	O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1OC(=O)CC(O)=O	VXCZGIIAIJXTMN-WETICWMGSA-O		chebi:71583		kegg	C16290;	;formula	C27H25O18
chebi:128396				1-[(1S)-1'-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-1-propanone		C26H30FN3O3	InChI=1S/C26H30FN3O3/c1-4-23(32)30-16-26(14-29(15-26)12-17-5-7-18(27)8-6-17)24-20-10-9-19(33-3)11-21(20)28(2)25(24)22(30)13-31/h5-11,22,31H,4,12-16H2,1-3H3/t22-/m1/s1	CCC(=O)N1CC2(CN(C2)CC3=CC=C(C=C3)F)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C	FTACQXCIEUQBTI-JOCHJYFZSA-N	451.534				lincs	LSM-39951;	;formula	C26H30FN3O3
chebi:118257				4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]benzenesulfonamide		PZEUIISKRRGKSB-PUHATCMVSA-N	C1C[C@@H]([C@@H](O[C@H]1CC(=O)N2CCN(CC2)C3=CC=CC=C3)CO)NS(=O)(=O)C4=CC=C(C=C4)F	C24H30FN3O5S	491.578	InChI=1S/C24H30FN3O5S/c25-18-6-9-21(10-7-18)34(31,32)26-22-11-8-20(33-23(22)17-29)16-24(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-7,9-10,20,22-23,26,29H,8,11-17H2/t20-,22+,23+/m1/s1				lincs	LSM-29706;	;formula	C24H30FN3O5S
chebi:114883				1-ethyl-2-benzo[cd]indolone		BYZKRKXJSNSHEE-UHFFFAOYSA-N	InChI=1S/C13H11NO/c1-2-14-11-8-4-6-9-5-3-7-10(12(9)11)13(14)15/h3-8H,2H2,1H3	197.233	CCN1C2=CC=CC3=C2C(=CC=C3)C1=O	C13H11NO				lincs	LSM-26345;	;formula	C13H11NO
chebi:123566				N-[(2S,3R,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide		350.385	CCC(=O)N[C@@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NCC2=CC=CC=C2F	DLMKWWGZUXJMAT-FVQBIDKESA-N	C18H23FN2O4	InChI=1S/C18H23FN2O4/c1-2-17(23)21-15-8-7-13(25-16(15)11-22)9-18(24)20-10-12-5-3-4-6-14(12)19/h3-8,13,15-16,22H,2,9-11H2,1H3,(H,20,24)(H,21,23)/t13-,15-,16-/m1/s1				lincs	LSM-35008;	;formula	C18H23FN2O4
chebi:87840				cis-3-hydroxy-D-proline zwitterion		(2R,3S)-3-hydroxypyrrolidin-1-ium-2-carboxylate	BJBUEDPLEOHJGE-IUYQGCFVSA-N	131.130	cis-3-hydroxy-D-proline	C5H9NO3	InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m0/s1	[C@@H]1([C@H](CC[NH2+]1)O)C([O-])=O				pmid	24980702;	;formula	C5H9NO3
chebi:89504				PC(P-18:1(9Z)/18:1(9Z))		GPCho(18:1/18:1)	PC aa C36:2	Phosphatidylcholine(18:1n9/18:1n9)	C44H84NO7P	Phosphatidylcholine(18:1w9/18:1w9)	C([C@](CO/C=C\\CCCCCC/C=C\\CCCCCCCC)([H])OC(CCCCCCC/C=C\\CCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C	GPCho(18:1n9/18:1n9)	770.116	DIHWZUCEXWUHOD-IIVNATNGSA-N	Lecithin	PC(18:1w9/18:1w9)	PC(36:2)	InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,36,39,43H,6-19,24-35,37-38,40-42H2,1-5H3/b22-20-,23-21-,39-36-/t43-/m1/s1	PC(18:1n9/18:1n9)	PC(18:1/18:1)	trimethyl(2-{[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato]oxy}ethyl)azanium	GPCho(18:1w9/18:1w9)	Phosphatidylcholine(36:2)	1-(1-Enyl-oleoyl)-2-oleoyl-sn-glycero-3-phosphocholine	GPCho(36:2)	Phosphatidylcholine(18:1/18:1)		chebi:36313		hmdb	HMDB11309;	;pmid	24023812;	;formula	C44H84NO7P
chebi:92766				2-[4-(1,2-diphenylbut-1-enyl)phenoxy]-N,N-dimethylethanamine		InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3	CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3	371.516	C26H29NO	NKANXQFJJICGDU-UHFFFAOYSA-N				lincs	LSM-2966;	;formula	C26H29NO
chebi:118561				4-fluoro-N-[2-[(2S,5S,6S)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]benzamide		454.489	InChI=1S/C21H24F2N2O5S/c22-15-7-5-14(6-8-15)21(27)24-12-11-16-9-10-18(19(13-26)30-16)25-31(28,29)20-4-2-1-3-17(20)23/h1-8,16,18-19,25-26H,9-13H2,(H,24,27)/t16-,18-,19+/m0/s1	DCOUIHVSHDCYLI-YTQUADARSA-N	C21H24F2N2O5S	C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)C2=CC=C(C=C2)F)CO)NS(=O)(=O)C3=CC=CC=C3F				lincs	LSM-30010;	;formula	C21H24F2N2O5S
chebi:87436				4-methylpent-2-enoyl-CoA		GJLUGLKKLPHWPU-HDRQGHTBSA-N	C27H44N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-pent-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}	4-methylpent-2-enoyl-coenzyme A	InChI=1S/C27H44N7O17P3S/c1-15(2)5-6-18(36)55-10-9-29-17(35)7-8-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h5-6,13-16,20-22,26,37-38H,7-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1	863.66100	CC(C)C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:15469	chebi:61905	chebi:25271		metacyc	CPD-18023;	;formula	C27H44N7O17P3S
chebi:101158				N-[(2S,3R,6S)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]cyclobutanecarboxamide		C17H28N2O4	C1CC(C1)C(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCC3CC3	MSNHHRRUCLPTHC-RRFJBIMHSA-N	InChI=1S/C17H28N2O4/c20-10-15-14(19-17(22)12-2-1-3-12)7-6-13(23-15)8-16(21)18-9-11-4-5-11/h11-15,20H,1-10H2,(H,18,21)(H,19,22)/t13-,14+,15+/m0/s1	324.416				lincs	LSM-12527;	;formula	C17H28N2O4
chebi:122054				1-ethyl-3-(thiophen-2-ylmethylideneamino)thiourea		C8H11N3S2	InChI=1S/C8H11N3S2/c1-2-9-8(12)11-10-6-7-4-3-5-13-7/h3-6H,2H2,1H3,(H2,9,11,12)	CCNC(=S)NN=CC1=CC=CS1	213.326	ZAHRLVBYQPAUMY-UHFFFAOYSA-N				lincs	LSM-33497;	;formula	C8H11N3S2
chebi:133754				nigerazine B		(2E)-3-phenyl-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]prop-2-en-1-one	C1N([C@@H](CN([C@H]1C)C)C)C(/C=C/C=2C=CC=CC2)=O	C16H22N2O	InChI=1S/C16H22N2O/c1-13-12-18(14(2)11-17(13)3)16(19)10-9-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3/b10-9+/t13-,14+/m0/s1	258.359	MIGGJPIAMPJCES-XACNLCELSA-N		chebi:51751		agr	IND86008189	IND83088534;	;cas	85982-75-8;	;pmid	21176790;	;formula	C16H22N2O;	;reaxys	6893073
chebi:133807				TAN-1612		C=1(C2=C(C=C(C1)OC)C=C3C(=C2O)C(C4(C(C3)(CC(=C(C4=O)C(C)=O)O)O)O)=O)O	414.363	C21H18O9	CHBGBJNXHMNLOQ-UHFFFAOYSA-N	InChI=1S/C21H18O9/c1-8(22)14-13(24)7-20(28)6-10-3-9-4-11(30-2)5-12(23)15(9)17(25)16(10)19(27)21(20,29)18(14)26/h3-5,23-25,28-29H,6-7H2,1-2H3				formula	C21H18O9
chebi:106473				N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C25H35N3O5S/c1-17-7-10-21(11-8-17)34(30,31)26-20-9-12-23-22(13-20)25(29)28(5)15-24(32-6)18(2)14-27(4)19(3)16-33-23/h7-13,18-19,24,26H,14-16H2,1-6H3/t18-,19+,24-/m1/s1	VNWCVAVKLIIMGX-YDIMBITNSA-N	489.630	C25H35N3O5S		chebi:24995		lincs	LSM-17832;	;formula	C25H35N3O5S
chebi:70131				Stemofuran Q		InChI=1S/C18H18O5/c1-9-12(5-11(21-3)6-14(9)19)16-7-13-17(23-16)8-15(22-4)10(2)18(13)20/h5-8,19-20H,1-4H3	C18H18O5	2-(3-hydroxy-5-methoxy-2-methylphenyl)-6-methoxy-5-methyl-1-benzofuran-4-ol	COc1cc(O)c(C)c(c1)-c1cc2c(O)c(C)c(OC)cc2o1	YGXXWCLUCUEPDE-UHFFFAOYSA-N	314.33250				pmid	21126060;	;formula	C18H18O5
chebi:85605				dexormaplatin		tetrachloro[(1R,2R)-cyclohexane-1,2-diamine-kappa(2)N,N']platinum	(1R,2R)-ormaplatin	VPOCYEOOFRNHNL-RQDPQJJXSA-J	U-78,938	451.08500	Cl[Pt--]1(Cl)(Cl)(Cl)[NH2+][C@@H]2CCCC[C@H]2[NH2+]1	C6H14Cl4N2Pt	(+)-trans-Tetrachloro(1,2-cyclohexanediamine)platinum	InChI=1S/C6H14N2.4ClH.Pt/c7-5-3-1-2-4-6(5)8;;;;;/h5-6H,1-4,7-8H2;4*1H;/q;;;;;+4/p-4/t5-,6-;;;;;/m1...../s1	dexormaplatin		chebi:85604		cas	96392-96-0;	;patent	CN101273964	CN101283978	CN101081206;	;kegg	D03723;	;reaxys	13498176;	;formula	C6H14Cl4N2Pt
chebi:15771		chebi:25069	chebi:14525	chebi:6513		loganin		AMBQHHVBBHTQBF-UOUCRYGSSA-N	C17H26O10	InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1	loganin	[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Loganin	390.38234	1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methylcyclopenta[c]pyran-4-carboxylic acid methyl ester	methyl (1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate		chebi:51702	chebi:25248	chebi:22798		wikipedia	Loganin;	;agr	IND500719365;	;kegg	C01433;	;formula	C17H26O10;	;lipid_maps_instance	LMPR0102070001;	;cas	18524-94-2;	;metacyc	LOGANIN;	;pmid	22931211	19666019;	;knapsack	C00003088;	;reaxys	55724
chebi:106806				(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		InChI=1S/C27H47N3O4/c1-8-14-29(7)18-26-20(2)17-30(21(3)19-31)27(32)24-16-23(28(5)6)12-13-25(24)34-22(4)11-9-10-15-33-26/h12-13,16,20-22,26,31H,8-11,14-15,17-19H2,1-7H3/t20-,21+,22-,26-/m0/s1	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H](CCCCO1)C)[C@H](C)CO)C	477.681	KFCLPYACNRFGCM-MSZDEVHKSA-N	C27H47N3O4		chebi:24995		lincs	LSM-18161;	;formula	C27H47N3O4
chebi:132323				19-HETrE		19-hydroxy-ETA	(5Z,8Z,11Z)-19-hydroxyeicosatrienoic acid	(5Z,8Z,11Z)-19-hydroxyicosa-5,8,11-trienoic acid	GXGFNSDOYGEKLT-OFROGHSZSA-N	322.483	InChI=1S/C20H34O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,10,12,19,21H,2,7-9,11,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,12-10-	19-hydroxy-(5Z,8Z,11Z)-eicosatrienoic acid	C(CCC(O)=O)/C=C\\C/C=C\\C/C=C\\CCCCCCC(C)O	C20H34O3	19-hydroxy-(5Z,8Z,11Z)-icosatrienoic acid	(5Z,8Z,11Z)-19-hydroxyicosatrienoic acid		chebi:78954	chebi:72793		pmid	18577768;	;formula	C20H34O3
chebi:73920				Gly-Thr		C6H12N2O4	InChI=1S/C6H12N2O4/c1-3(9)5(6(11)12)8-4(10)2-7/h3,5,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,5+/m1/s1	Gly-L-Thr	176.17050	GT	glycylthreonine	Glycyl-Threonine	glycyl-L-threonine	N-glycyl-L-threonine	C[C@@H](O)[C@H](NC(=O)CN)C(O)=O	OLIFSFOFKGKIRH-WUJLRWPWSA-N		chebi:46761		cas	7093-70-1;	;hmdb	HMDB28851;	;reaxys	1726205;	;formula	C6H12N2O4
chebi:85623				C9-C9a linked PQQ		CC(C)CC1NC(=O)C(NC(=O)C(NC(=O)C(CC(C(O)=O)c2cc(CC(NC1=O)C(*)=O)ccc2O)N*)C(C)C)C(C)O	C29H41N5O9	603.665				pmid	18371220;	;formula	C29H41N5O9
chebi:85429				phosphatidylethanol		1,2-diacyl-sn-glycero-3-phosphoethanol	C7H11O8PR2	CCOP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O		chebi:37739		formula	C7H11O8PR2
chebi:85351				CDP-1,2-diarachidonoyl-sn-glycerol(2-)		5'-O-[({[(2R)-2,3-bis{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy}propoxy]phosphinato}oxy)phosphinato]cytidine	1048.14340	LTDVFLAQFCZSPM-VWUSBWSOSA-L	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	C52H79N3O15P2	InChI=1S/C52H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47(56)65-41-44(68-48(57)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-66-71(61,62)70-72(63,64)67-43-45-49(58)50(59)51(69-45)55-40-39-46(53)54-52(55)60/h11-14,17-20,23-26,29-32,39-40,44-45,49-51,58-59H,3-10,15-16,21-22,27-28,33-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/p-2/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t44-,45-,49-,50-,51-/m1/s1		chebi:58332		formula	C52H79N3O15P2
chebi:108657				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		InChI=1S/C29H37N3O6/c1-18-13-32(19(2)16-33)28(34)12-22-11-23(30-29(35)21-5-6-21)7-9-24(22)38-27(18)15-31(3)14-20-4-8-25-26(10-20)37-17-36-25/h4,7-11,18-19,21,27,33H,5-6,12-17H2,1-3H3,(H,30,35)/t18-,19+,27-/m1/s1	523.622	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	WXJCYEGRNWVSCE-VXLXPWSCSA-N	C29H37N3O6				lincs	LSM-20056;	;formula	C29H37N3O6
chebi:47116				(3S)-N-(3-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide		(3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE	C18H23ClN2O2	[H]N(C(=O)[C@]1([H])C([H])([H])N(C(=O)C1([H])[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c(Cl)c1C([H])([H])[H]	NJNMAZNXKKBTPS-ZDUSSCGKSA-N	334.84020	InChI=1S/C18H23ClN2O2/c1-12-15(19)8-5-9-16(12)20-18(23)13-10-17(22)21(11-13)14-6-3-2-4-7-14/h5,8-9,13-14H,2-4,6-7,10-11H2,1H3,(H,20,23)/t13-/m0/s1	(3S)-N-(3-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide		chebi:46770	chebi:74223		pdbechem	468;	;formula	C18H23ClN2O2
chebi:121652				4-(3,5-dichloro-4-pyridinyl)-N-(1-naphthalenyl)-1,4-diazepane-1-carboxamide		OWYGDKXWHLAZQH-UHFFFAOYSA-N	415.316	C21H20Cl2N4O	C1CN(CCN(C1)C(=O)NC2=CC=CC3=CC=CC=C32)C4=C(C=NC=C4Cl)Cl	InChI=1S/C21H20Cl2N4O/c22-17-13-24-14-18(23)20(17)26-9-4-10-27(12-11-26)21(28)25-19-8-3-6-15-5-1-2-7-16(15)19/h1-3,5-8,13-14H,4,9-12H2,(H,25,28)				lincs	LSM-33095;	;formula	C21H20Cl2N4O
chebi:107853				1-[2-(4-phenylmethoxyphenoxy)ethyl]-1,2,4-triazole		C1=CC=C(C=C1)COC2=CC=C(C=C2)OCCN3C=NC=N3	295.336	PJVFZNGGGHCROQ-UHFFFAOYSA-N	InChI=1S/C17H17N3O2/c1-2-4-15(5-3-1)12-22-17-8-6-16(7-9-17)21-11-10-20-14-18-13-19-20/h1-9,13-14H,10-12H2	C17H17N3O2		chebi:35618		lincs	LSM-19230;	;formula	C17H17N3O2
chebi:78342				1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion		2-azaniumylethyl (2R)-2-[(1Z-octadecenyl)-2-(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propyl phosphate	InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,35,38,42H,3-10,12,14-16,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-,24-22-,30-28-,38-35-/t42-/m1/s1	1-(1Z-octadecenyl)-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine zwitterion	1-(1Z-octadecenyl)-2-(5Z,8Z,11Z,14Z- eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine	CCCCCCCCCCCCCCCC\\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	752.05570	C43H78NO7P	URPXXNCTXCOATD-FXMFQVEGSA-N	GPE(P-18:0/20:4)	1-(1-enyl-stearoyl)-2-arachidonoyl-GPE		chebi:77290		pmid	23071296;	;formula	C43H78NO7P
chebi:109380				1-amino-3-[3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea		InChI=1S/C9H9N5OS2/c10-12-8(16)11-6-3-1-2-5(4-6)7-13-14-9(17)15-7/h1-4H,10H2,(H,14,17)(H2,11,12,16)	267.333	LHXWPDUWZAYBJV-UHFFFAOYSA-N	C1=CC(=CC(=C1)NC(=S)NN)C2=NNC(=S)O2	C9H9N5OS2				lincs	LSM-20778;	;formula	C9H9N5OS2
chebi:124113				4-fluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	570.678	KBGZPWAPJDTCOK-CZBREUMFSA-N	InChI=1S/C29H35FN4O5S/c1-20-16-34(21(2)19-35)29(36)15-23-14-25(32-40(37,38)26-7-4-24(30)5-8-26)6-9-27(23)39-28(20)18-33(3)17-22-10-12-31-13-11-22/h4-14,20-21,28,32,35H,15-19H2,1-3H3/t20-,21-,28-/m0/s1	C29H35FN4O5S		chebi:35358		lincs	LSM-35555;	;formula	C29H35FN4O5S
chebi:32108				rubidium hydroxide		HORb	rubidium hydroxide	102.47514	rubidium monohydroxide	InChI=1S/H2O.Rb/h1H2;/q;+1/p-1	Rubidium hydroxide	[OH-].[Rb+]	CPRMKOQKXYSDML-UHFFFAOYSA-M	RbOH	EINECS 215-186-0				cas	1310-82-3;	;kegg	C13515;	;gmelin	100502;	;formula	HORb
chebi:129500				4-[(3aR,4R,9bR)-1-[2-(dimethylamino)-1-oxoethyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		436.548	CN(C)CC(=O)N1CC[C@H]2[C@@H]1C3=C(C=CC(=C3)C4=CC=C(C=C4)C(=O)N(C)C)N[C@H]2CO	C25H32N4O3	InChI=1S/C25H32N4O3/c1-27(2)14-23(31)29-12-11-19-22(15-30)26-21-10-9-18(13-20(21)24(19)29)16-5-7-17(8-6-16)25(32)28(3)4/h5-10,13,19,22,24,26,30H,11-12,14-15H2,1-4H3/t19-,22+,24-/m1/s1	WWFXCIFPFPGPRH-WNOPAQSVSA-N				lincs	LSM-41051;	;formula	C25H32N4O3
chebi:104048				1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-(1-phenylethylamino)-2-propanol		C21H35NO2	InChI=1S/C21H35NO2/c1-15(2)20-11-10-16(3)12-21(20)24-14-19(23)13-22-17(4)18-8-6-5-7-9-18/h5-9,15-17,19-23H,10-14H2,1-4H3	CC1CCC(C(C1)OCC(CNC(C)C2=CC=CC=C2)O)C(C)C	JTFAPYUEBOLXAA-UHFFFAOYSA-N	333.509				lincs	LSM-15406;	;formula	C21H35NO2
chebi:68396				(22E)-24nor-cholesta-1,4,22-trien-3-one		InChI=1S/C26H38O/c1-17(2)6-7-18(3)22-10-11-23-21-9-8-19-16-20(27)12-14-25(19,4)24(21)13-15-26(22,23)5/h6-7,12,14,16-18,21-24H,8-11,13,15H2,1-5H3/b7-6+/t18-,21+,22-,23+,24+,25+,26-/m1/s1	JSHASXVESQAJJO-MZXJRKPGSA-N	366.57930	C26H38O	CC(C)\\C=C\\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C		chebi:77166		reaxys	21306702;	;formula	C26H38O;	;pmid	21192715
chebi:31104		chebi:75403		3,5-dihydroxyphenylglyoxylic acid		IXVSXZQERGYQTA-UHFFFAOYSA-N	InChI=1S/C8H6O5/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,9-10H,(H,12,13)	OC(=O)C(=O)c1cc(O)cc(O)c1	C8H6O5	(3,5-dihydroxyphenyl)(oxo)acetic acid	182.13020		chebi:35910		kegg	C12325;	;reaxys	8905199;	;formula	C8H6O5
chebi:117100				N-[4-(4-morpholinyl)phenyl]-2-thiophenesulfonamide		C1COCCN1C2=CC=C(C=C2)NS(=O)(=O)C3=CC=CS3	324.421	C14H16N2O3S2	PRTSNNYICAXBIW-UHFFFAOYSA-N	InChI=1S/C14H16N2O3S2/c17-21(18,14-2-1-11-20-14)15-12-3-5-13(6-4-12)16-7-9-19-10-8-16/h1-6,11,15H,7-10H2				lincs	LSM-28547;	;formula	C14H16N2O3S2
chebi:116723				5-[[3-(1,5-dimethyl-4-pyrazolyl)-1-oxoprop-2-enyl]amino]-3-methylthiophene-2,4-dicarboxylic acid O2-ethyl ester O4-propan-2-yl ester		SZBCJUOOURRSEM-UHFFFAOYSA-N	InChI=1S/C20H25N3O5S/c1-7-27-20(26)17-12(4)16(19(25)28-11(2)3)18(29-17)22-15(24)9-8-14-10-21-23(6)13(14)5/h8-11H,7H2,1-6H3,(H,22,24)	CCOC(=O)C1=C(C(=C(S1)NC(=O)C=CC2=C(N(N=C2)C)C)C(=O)OC(C)C)C	419.496	C20H25N3O5S		chebi:48436		lincs	LSM-28176;	;formula	C20H25N3O5S
chebi:106779				N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C24H41N3O6S	InChI=1S/C24H41N3O6S/c1-17-14-27(18(2)16-28)24(29)21-13-20(25-34(6,30)31)10-11-22(21)33-19(3)9-7-8-12-32-23(17)15-26(4)5/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18-,19-,23+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C	HNAHSZOZZNPVNF-ZQAYVECASA-N	499.666		chebi:24995		lincs	LSM-18134;	;formula	C24H41N3O6S
chebi:68877				kaempferol 3-O-(5-O-acetyl-alpha-D-apiofuranosyl)-7-O-alpha-L-rhamnopyranoside		XOUMRQRJVFZBHB-JMCDDRANSA-N	C28H30O15	606.52880	C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@H]2OC[C@](O)(COC(C)=O)[C@@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C28H30O15/c1-11-19(32)21(34)22(35)26(40-11)41-15-7-16(31)18-17(8-15)42-23(13-3-5-14(30)6-4-13)24(20(18)33)43-27-25(36)28(37,10-39-27)9-38-12(2)29/h3-8,11,19,21-22,25-27,30-32,34-37H,9-10H2,1-2H3/t11-,19-,21+,22+,25+,26-,27+,28+/m0/s1	[(3S,4S,5R)-5-({7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl}oxy)-3,4-dihydroxytetrahydrofuran-3-yl]methyl acetate		chebi:27848	chebi:47622		reaxys	20310874;	;formula	C28H30O15;	;pmid	22014228
chebi:87497				beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-D-Glc		N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-D-glucose	beta-D-GalpNAc-(1->4)-[alpha-NeupAc-(2->8)-alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-D-Glcp	GD2 ganglioside sugar	1127.99820	InChI=1S/C42H69N3O32/c1-11(51)43-21-14(54)4-41(39(65)66,75-33(21)24(57)16(56)6-46)74-18(8-48)26(59)34-22(44-12(2)52)15(55)5-42(76-34,40(67)68)77-35-30(63)38(72-31-19(9-49)69-36(64)29(62)28(31)61)71-20(10-50)32(35)73-37-23(45-13(3)53)27(60)25(58)17(7-47)70-37/h14-38,46-50,54-64H,4-10H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)(H,65,66)(H,67,68)/t14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36?,37-,38-,41+,42-/m0/s1	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(C)=O)(O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(O)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	Neu5Acalpha2-8Neu5Acalpha2-3(GalNAcbeta1-4)Galbeta1-4Glc	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl]-(2->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-D-glucose	C42H69N3O32	QBILBYXKBDIUHD-GFPAIHQNSA-N	alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-D-glucose				pmid	25105447	26179345;	;formula	C42H69N3O32
chebi:9468		chebi:132027		tetracaine		tetracaine	2-(dimethylamino)ethyl 4-(butylamino)benzoate	C15H24N2O2	tetracainum	InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3	2-(Dimethylamino)ethyl p-(butylamino)benzoate	GKCBAIGFKIBETG-UHFFFAOYSA-N	p-(butylamino)benzoic acid beta-(dimethylamino)ethyl ester	264.36330	p-Butylaminobenzoyl-2-dimethylaminoethanol	CCCCNc1ccc(cc1)C(=O)OCCN(C)C	Diaethylaminoaethanol ester der p-butylaminobenzoesaeure	Amethocaine	tetracaina		chebi:36054		wikipedia	Tetracaine;	;beilstein	2216051;	;lincs	LSM-4633;	;kegg	D00551	C07526;	;formula	C15H24N2O2	264.36330;	;cas	94-24-6;	;patent	US1889645;	;pmid	9989796	7574001	25119673	7567006;	;reaxys	2216051
chebi:60431				2,2'-dilysocardiolipin		454.21500	2,2'-dilyso diphosphatidyl glycerol	C11H20O15P2R2	O[C@H](COC([*])=O)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@H](O)COC([*])=O	2,2'-dilysocardiolipin	dilyso cardiolipin	2,2'-dilyso DPG	2,2'-dilyso diphosphatidylglycerol	2,2'-dilyso-1,3-diphosphatidylglycerol		chebi:17517		pmid	1694860	1627234;	;formula	C11H20O15P2R2
chebi:32955		chebi:23930	chebi:4812	chebi:13828		epoxide		C2H2OR2	[*]C1([*])OC1([*])[*]	Olefin oxide	Alkene oxide	Epoxide	an epoxide	40.02080	epoxides	C2OR4		chebi:37407		wikipedia	Epoxide;	;kegg	C00722;	;pmid	10891060;	;formula	C2H2OR2	C2OR4
chebi:50712				tetrahomomethionine		InChI=1S/C9H19NO2S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12)	NBXNZQFZGOQQPE-UHFFFAOYSA-N	C9H19NO2S	2-amino-8-(methylsulfanyl)octanoic acid	205.31870	CSCCCCCCC(N)C(O)=O		chebi:86315	chebi:83925	chebi:26834		kegg	C17225;	;formula	C9H19NO2S
chebi:101656				(3R,6aR,8R,10aR)-8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,5-dimethyl-4-isoxazolyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		CC1=C(C(=NO1)C)NC(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)N4CCC5=CC=CC=C5C4)O	SVQJPVUULHSFBY-ODAXIHTASA-N	C26H34N4O6	InChI=1S/C26H34N4O6/c1-16-25(17(2)36-28-16)27-26(33)30-13-20(31)14-34-15-23-22(30)8-7-21(35-23)11-24(32)29-10-9-18-5-3-4-6-19(18)12-29/h3-6,20-23,31H,7-15H2,1-2H3,(H,27,33)/t20-,21-,22-,23+/m1/s1	498.572				lincs	LSM-13019;	;formula	C26H34N4O6
chebi:132250				(+)-DCA-CC		InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/b6-3+/t17-,18+/m0/s1	(2S,3S)-5-[(E)-2-carboxyethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid	C20H18O8	386.353	C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2C(=O)O)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O	JTHPLBUVRLOJBB-KCILRPRFSA-N	(+)-dehydrodiconiferyl acid carboxylate		chebi:25235	chebi:35692		metacyc	CPD-18965;	;pmid	26362985;	;formula	C20H18O8;	;reaxys	7952628
chebi:106567				N-[(4R,7R,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		471.633	AMXKABWGEBMLDF-RRQZXNHTSA-N	C27H41N3O4	InChI=1S/C27H41N3O4/c1-18-14-30(15-20-7-5-6-8-20)19(2)17-34-24-12-11-22(28-26(31)21-9-10-21)13-23(24)27(32)29(3)16-25(18)33-4/h11-13,18-21,25H,5-10,14-17H2,1-4H3,(H,28,31)/t18-,19-,25+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCCC4		chebi:24995		lincs	LSM-17925;	;formula	C27H41N3O4
chebi:129550				4-chloro-N-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		C35H52ClN3O6S	678.324	InChI=1S/C35H52ClN3O6S/c1-25-21-39(26(2)24-40)35(41)32-20-30(37-46(42,43)31-16-13-29(36)14-17-31)15-18-33(32)45-27(3)10-8-9-19-44-34(25)23-38(4)22-28-11-6-5-7-12-28/h13-18,20,25-28,34,37,40H,5-12,19,21-24H2,1-4H3/t25-,26-,27-,34+/m0/s1	BXFZIXJRVHHTCE-CBUCOWSNSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)CC4CCCCC4		chebi:24995		lincs	LSM-41101;	;formula	C35H52ClN3O6S
chebi:114422				2-(3,5-dimethylphenoxy)acetic acid [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] ester		C21H19N3O4	CC1=CC(=CC(=C1)OCC(=O)OCC(=O)C(C#N)C2=NC3=CC=CC=C3N2)C	InChI=1S/C21H19N3O4/c1-13-7-14(2)9-15(8-13)27-12-20(26)28-11-19(25)16(10-22)21-23-17-5-3-4-6-18(17)24-21/h3-9,16H,11-12H2,1-2H3,(H,23,24)	377.394	RALSDBNHMUYRDW-UHFFFAOYSA-N		chebi:25384		lincs	LSM-25883;	;formula	C21H19N3O4
chebi:120066				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		ZFEMWODPVTXMHX-BBVYRSAVSA-N	C28H29N3O5	InChI=1S/C28H29N3O5/c32-17-25-27-23(14-21(35-25)15-26(33)30-12-10-18-5-2-1-3-6-18)22-13-20(8-9-24(22)36-27)31-28(34)19-7-4-11-29-16-19/h1-9,11,13,16,21,23,25,27,32H,10,12,14-15,17H2,(H,30,33)(H,31,34)/t21-,23+,25+,27-/m0/s1	487.548	C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCCC5=CC=CC=C5				lincs	LSM-31509;	;formula	C28H29N3O5
chebi:95006				4-[6-(1-adamantyl)-7-hydroxy-2-naphthalenyl]benzoic acid		YSGDXEKQTNMRQN-UHFFFAOYSA-N	C1C2CC3CC1CC(C2)(C3)C4=C(C=C5C=C(C=CC5=C4)C6=CC=C(C=C6)C(=O)O)O	InChI=1S/C27H26O3/c28-25-12-23-10-21(19-1-3-20(4-2-19)26(29)30)5-6-22(23)11-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)	398.495	C27H26O3				lincs	LSM-6234;	;formula	C27H26O3
chebi:96478				N-[[(4S,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		DSAVDXHQQHIKAO-WOVHNISZSA-N	527.678	InChI=1S/C28H37N3O5S/c1-20-17-31(21(2)19-32)37(34,35)27-10-9-24(23-7-5-4-6-8-23)16-25(27)36-26(20)18-30(3)28(33)15-22-11-13-29-14-12-22/h7,9-14,16,20-21,26,32H,4-6,8,15,17-19H2,1-3H3/t20-,21-,26-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@@H](C)CO	C28H37N3O5S		chebi:35618		lincs	LSM-7857;	;formula	C28H37N3O5S
chebi:69579				hederagenin		Hederagenol	[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O	C30H48O4	PGOYMURMZNDHNS-MYPRUECHSA-N	(3beta)-3,23-dihydroxyolean-12-en-28-oic acid	Caulosapogenin	InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1	Hederagenic acid	Astrantiagenin E	472.69970		chebi:35972		wikipedia	Hederagenin;	;formula	C30H48O4;	;cas	465-99-6;	;patent	CN101564405	CN102633857	CN102697791;	;pmid	22005599	23530040;	;metacyc	CPD-9481;	;reaxys	2711855
chebi:97425				2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		C24H30N2O5	YXRWVZTUBKEEPU-UNBWHIKDSA-N	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=C4OC	InChI=1S/C24H30N2O5/c1-26(2)16-8-9-21-18(10-16)19-11-17(30-22(14-27)24(19)31-21)12-23(28)25-13-15-6-4-5-7-20(15)29-3/h4-10,17,19,22,24,27H,11-14H2,1-3H3,(H,25,28)/t17-,19-,22-,24+/m0/s1	426.506				lincs	LSM-8804;	;formula	C24H30N2O5
chebi:111166				N-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propanamide		RVIGBTUDFAGRTQ-UHFFFAOYSA-N	C14H19NO2	233.307	CCC(=O)NC1CCC2=C(C1)C(=CC=C2)OC	InChI=1S/C14H19NO2/c1-3-14(16)15-11-8-7-10-5-4-6-13(17-2)12(10)9-11/h4-6,11H,3,7-9H2,1-2H3,(H,15,16)				lincs	LSM-22612;	;formula	C14H19NO2
chebi:81335				Capillanol		WWNYBNQWIHBNIE-UHFFFAOYSA-N	InChI=1S/C12H14O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-4,8-9,11,13H,7,10H2,1H3	C12H14O	CC(O)CC#CCc1ccccc1	174.23900		chebi:2571		kegg	C17783;	;formula	C12H14O
chebi:132024				19-HETrE(1-)		(5Z,8Z,11Z)-19-hydroxyeicosatrienoate	321.475	19-hydroxy-(5Z,8Z,11Z)-icosatrienoate	C20H33O3	GXGFNSDOYGEKLT-OFROGHSZSA-M	(5Z,8Z,11Z)-19-hydroxyicosa-5,8,11-trienoate	(5Z,8Z,11Z)-19-hydroxyicosatrienoate	19-hydroxy-(5Z,8Z,11Z)-eicosatrienoate	C(CCC([O-])=O)/C=C\\C/C=C\\C/C=C\\CCCCCCC(C)O	InChI=1S/C20H34O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,10,12,19,21H,2,7-9,11,13-18H2,1H3,(H,22,23)/p-1/b5-3-,6-4-,12-10-		chebi:84497	chebi:62937	chebi:57560	chebi:131871		pmid	18577768;	;formula	C20H33O3
chebi:126774				1-[(1R)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-methoxyethanone		CEMVEAYQMYWLTK-DEOSSOPVSA-N	C28H33F2N3O4	InChI=1S/C28H33F2N3O4/c1-31-23-13-20(37-3)5-6-21(23)26-27(31)24(15-34)33(14-18-12-19(29)4-7-22(18)30)17-28(26)8-10-32(11-9-28)25(35)16-36-2/h4-7,12-13,24,34H,8-11,14-17H2,1-3H3/t24-/m0/s1	513.577	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)C(=O)COC)CC5=C(C=CC(=C5)F)F)CO				lincs	LSM-38337;	;formula	C28H33F2N3O4
chebi:65070				carboxynorspermidine(2+)		C7H19N3O2	KFJYMJZJSUORBX-LURJTMIESA-P	carboxynorspermidine	177.24470	(2S)-2-azaniumyl-4-[(3-azaniumylpropyl)azaniumyl]butanoate	(2S)-2-ammonio-4-[(3-ammoniopropyl)ammonio]butanoate	InChI=1S/C7H17N3O2/c8-3-1-4-10-5-2-6(9)7(11)12/h6,10H,1-5,8-9H2,(H,11,12)/p+2/t6-/m0/s1	[NH3+]CCC[NH2+]CC[C@H]([NH3+])C([O-])=O				metacyc	CPD-9995;	;formula	C7H19N3O2
chebi:117028				N-[3,5-dimethyl-1-(1-oxopropyl)-4-pyrazolyl]propanamide		InChI=1S/C11H17N3O2/c1-5-9(15)12-11-7(3)13-14(8(11)4)10(16)6-2/h5-6H2,1-4H3,(H,12,15)	CCC(=O)NC1=C(N(N=C1C)C(=O)CC)C	C11H17N3O2	223.272	NFAOTCNRWDCIRV-UHFFFAOYSA-N				lincs	LSM-28476;	;formula	C11H17N3O2
chebi:130012				1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-10-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C31H39N5O5/c1-19(2)32-31(40)35(5)17-27-20(3)16-36(21(4)18-37)29(38)24-13-9-15-26(28(24)41-27)34-30(39)33-25-14-8-11-22-10-6-7-12-23(22)25/h6-15,19-21,27,37H,16-18H2,1-5H3,(H,32,40)(H2,33,34,39)/t20-,21-,27-/m1/s1	561.673	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	C31H39N5O5	MWRGLXXMTKHKJE-LGVUCKNBSA-N				lincs	LSM-41563;	;formula	C31H39N5O5
chebi:5945				Inundatine		C16H23NO2	Inundatine	261.360	C[C@@H]1C[C@H]2CC(=O)[C@]34C[C@@H](O)CN5CC3C[C@H]2[C@]45C1	InChI=1S/C16H23NO2/c1-9-2-10-3-14(19)15-6-12(18)8-17-7-11(15)4-13(10)16(15,17)5-9/h9-13,18H,2-8H2,1H3/t9-,10+,11?,12-,13-,15+,16-/m1/s1	BWBRKWAEVBWZTL-NMJBVOQTSA-N				cas	34415-56-0;	;kegg	C09867;	;knapsack	C00001940;	;formula	C16H23NO2
chebi:36257				taurocholate		2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate	InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O	WBWWGRHZICKQGZ-HZAMXZRMSA-M	C26H44NO7S	514.69610	taurocholate		chebi:33554		beilstein	3919947;	;reaxys	3919947;	;formula	C26H44NO7S
chebi:92330				(3S)-3-cyano-3-[[[(2S)-1-[(2S)-2-[[(3,5-dichlorophenyl)-oxomethyl]amino]-3,3-dimethyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]propanoic acid		MCPPWGDCRZSWBJ-XYJFISCASA-N	C22H26Cl2N4O5	CC(C)(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C#N)NC(=O)C2=CC(=CC(=C2)Cl)Cl	497.372	InChI=1S/C22H26Cl2N4O5/c1-22(2,3)18(27-19(31)12-7-13(23)9-14(24)8-12)21(33)28-6-4-5-16(28)20(32)26-15(11-25)10-17(29)30/h7-9,15-16,18H,4-6,10H2,1-3H3,(H,26,32)(H,27,31)(H,29,30)/t15-,16-,18+/m0/s1		chebi:16670		lincs	LSM-2400;	;formula	C22H26Cl2N4O5
chebi:70267				aglaiabbreviatin F		InChI=1S/C32H54O5/c1-21(33)36-26-15-18-29(6)24(28(26,4)5)14-20-31(8)25(29)12-11-22-23(13-19-30(22,31)7)32(9,34)17-10-16-27(2,3)37-35/h10,16,22-26,34-35H,11-15,17-20H2,1-9H3/b16-10+/t22-,23+,24+,25-,26-,29+,30-,31-,32+/m1/s1	C32H54O5	DHINOQSEHVSVIQ-XWYOUNHXSA-N	CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H](CC[C@@]32C)[C@@](C)(O)C\\C=C\\C(C)(C)OO)C1(C)C	rel-(3R,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,4E)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate	518.76820		chebi:47622	chebi:26878		pmid	21087017;	;formula	C32H54O5;	;reaxys	21155751
chebi:72779				11-trans-LTE4		5S-hydroxy-6R-(S-cysteinyl)-7E,9E,11E,14Z-eicosatetraenoic acid	(5S,6R,7E,9E,11E,14Z)-6-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid	439.60900	CCCCC\\C=C/C\\C=C\\C=C\\C=C\\[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O	11-trans-Leukotriene E4	11-trans-LTE4	11t-LTE4	OTZRAYGBFWZKMX-DVFCZEDWSA-N	InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9+,12-11+,16-13+/t19-,20-,21+/m0/s1	C23H37NO5S		chebi:25029		pmid	6895224;	;formula	C23H37NO5S;	;lipid_maps_instance	LMFA03020022
chebi:49259				(2S)-2-[(R)-1-carboxyethylamino]pentanoic acid		C8H15NO4	AMDDRMIFTJHJGD-RITPCOANSA-N	N-[(1R)-1-carboxyethyl]-L-norvaline	InChI=1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1	189.20904	CCC[C@H](N[C@H](C)C(O)=O)C(O)=O	(2S)-2-{[(1R)-1-carboxyethyl]amino}pentanoic acid		chebi:36164		kegg	C06326;	;formula	C8H15NO4
chebi:58301				taurolithocholic acid sulfate(2-)		C26H43NO8S2	[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS([O-])(=O)=O	taurolithocholic acid sulfate dianion	2-[(24-oxo-3alpha-sulfonatooxy-5beta-cholan-24-yl)amino]ethanesulfonate	HSNPMXROZIQAQD-GBURMNQMSA-L	InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-2/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1	taurolithocholate sulfate	561.75200		chebi:59696		pmid	17108237;	;formula	C26H43NO8S2;	;reaxys	11068969
chebi:96609				(2R,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C27H34FN3O4	InChI=1S/C27H34FN3O4/c1-18-14-31(19(2)17-32)26(33)23-12-20(9-10-27(3,4)34)13-29-25(23)35-24(18)16-30(5)15-21-7-6-8-22(28)11-21/h6-8,11-13,18-19,24,32,34H,14-17H2,1-5H3/t18-,19+,24-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)(C)O)O[C@H]1CN(C)CC3=CC(=CC=C3)F)[C@H](C)CO	HVXCQDGXUZNQFT-GLDPYIMESA-N	483.576				lincs	LSM-7988;	;formula	C27H34FN3O4
chebi:90433				phosphatidylserine(18:0/18:1)		790.0591	C42H80NO10P	[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*	PS(18:0/18:1)		chebi:11750		formula	C42H80NO10P
chebi:60930				alpha-D-Galp-(1->4)-D-GalpNAc		alpha-D-Gal-(1->4)-D-GalNAc	C14H25NO11	KFEUJDWYNGMDBV-BJDLXMOXSA-N	InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12+,13?,14-/m1/s1	2-acetamido-2-deoxy-4-O-alpha-D-galactopyranosyl-D-galactopyranose	NOR-di	alpha-D-galactosyl-(1->4)-N-acetyl-D-galactose	383.34840	Gal-alpha-(1->4)-GalNAc	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-galactopyranose	Gal-alpha1-4-GalNAc				reaxys	9298714;	;formula	C14H25NO11;	;pmid	17991151	12626386	17006649	12350319
chebi:125991				(6S,7R,8R)-7-[4-(1-cyclopentenyl)phenyl]-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C25H25FN2O3	420.477	PYTMZFQKCRSVHE-AOHZBQACSA-N	C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC(=CC=C5)F	InChI=1S/C25H25FN2O3/c26-20-7-3-6-19(12-20)25(31)27-13-21-24(22(15-29)28(21)23(30)14-27)18-10-8-17(9-11-18)16-4-1-2-5-16/h3-4,6-12,21-22,24,29H,1-2,5,13-15H2/t21-,22+,24-/m1/s1				lincs	LSM-37558;	;formula	C25H25FN2O3
chebi:70883				N-(2-hydroxyheptadecanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine		BKNLTEGIZABDRD-WTXRHHDWSA-N	CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	C39H79N2O7P	719.02750	InChI=1S/C39H79N2O7P/c1-7-8-9-10-11-12-13-14-15-18-22-25-28-31-38(43)39(44)40-36(34-48-49(45,46)47-33-32-41(4,5)6)37(42)30-27-24-21-19-16-17-20-23-26-29-35(2)3/h27,30,35-38,42-43H,7-26,28-29,31-34H2,1-6H3,(H-,40,44,45,46)/b30-27+/t36-,37+,38?/m0/s1		chebi:70775		formula	C39H79N2O7P
chebi:133572				2'-alpha-mannosyl-L-tryptophan zwitterion		(1R)-1,5-anhydro-1-{3-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-indol-2-yl}-D-mannitol	O1[C@@H]([C@H]([C@H]([C@@H]([C@H]1CO)O)O)O)C2=C(C3=C(N2)C=CC=C3)C[C@@H](C(=O)[O-])[NH3+]	C17H22N2O7	2'-alpha-D-mannosyltryptophan zwitterion	InChI=1S/C17H22N2O7/c18-9(17(24)25)5-8-7-3-1-2-4-10(7)19-12(8)16-15(23)14(22)13(21)11(6-20)26-16/h1-4,9,11,13-16,19-23H,5-6,18H2,(H,24,25)/t9-,11+,13+,14-,15-,16+/m0/s1	2'-alpha-D-mannosyl-L-tryptophan zwitterion	366.366	2'-alpha-mannosyltryptophan zwitterion	CPXSBHKDEPPWIX-RAYCSJGISA-N		chebi:59869		formula	C17H22N2O7
chebi:50414				methylpyridine		C6H7N				formula	C6H7N
chebi:102816				N-[(2S,3S)-4-[[(4-fluoroanilino)-oxomethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-4-oxanecarboxamide		453.548	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)C(=O)C2CCOCC2)OC	InChI=1S/C23H36FN3O5/c1-16(21(31-4)14-26(3)22(29)18-9-11-32-12-10-18)13-27(17(2)15-28)23(30)25-20-7-5-19(24)6-8-20/h5-8,16-18,21,28H,9-15H2,1-4H3,(H,25,30)/t16-,17+,21+/m0/s1	C23H36FN3O5	OIIKGOKDOCINHJ-CSODHUTKSA-N				lincs	LSM-14162;	;formula	C23H36FN3O5
chebi:30595				disilanylium		[Si2H5](+)	InChI=1S/H5Si2/c1-2/h1H2,2H3/q+1	disilanylium	Si2H5(+)	H5Si2	61.21070	SRFVEGGEOXIWDU-UHFFFAOYSA-N	[H][Si+]([H])[Si]([H])([H])[H]				gmelin	404321;	;formula	H5Si2
chebi:94605				3-[[4-[(2-carboxyethylamino)-oxomethyl]phenyl]hydrazinylidene]-6-oxo-1-cyclohexa-1,4-dienecarboxylic acid		InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,19H,7-8H2,(H,18,24)(H,22,23)(H,25,26)	357.318	C17H15N3O6	KONZVQJABTUMFX-UHFFFAOYSA-N	C1=CC(=CC=C1C(=O)NCCC(=O)O)NN=C2C=CC(=O)C(=C2)C(=O)O				lincs	LSM-5532;	;formula	C17H15N3O6
chebi:118068				N-[(2R,3S,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		InChI=1S/C19H23ClN2O4/c20-15-4-2-1-3-13(15)10-21-18(24)9-14-7-8-16(17(11-23)26-14)22-19(25)12-5-6-12/h1-4,7-8,12,14,16-17,23H,5-6,9-11H2,(H,21,24)(H,22,25)/t14-,16-,17-/m0/s1	C1CC1C(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC=CC=C3Cl	MXCNPCNUBRZJFA-XIRDDKMYSA-N	C19H23ClN2O4	378.851				lincs	LSM-29517;	;formula	C19H23ClN2O4
chebi:90300				triacylglycerol 45:0		triacylglycerol(45:0)	C(C(OC(*)=O)COC(=O)*)OC(=O)*	TAG(45:0)	TG(45:0)	C48H92O6	765.2405		chebi:17855		formula	C48H92O6
chebi:44118				(3S,4R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol		C12H19N5O2S	[H]O[C@]1([H])[C@]([H])(O[H])[C@]([H])(N([H])[C@@]1([H])c1c([H])n([H])c2c1N=C([H])N([H])[C@@]2([H])N([H])[H])C([H])([H])SC([H])([H])[H]	(2S,3S,4R,5S)-2-[(4R)-4-amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl]-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol	InChI=1S/C12H19N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-12,14,17-19H,3,13H2,1H3,(H,15,16)/t6-,8+,10-,11+,12-/m1/s1	(3S,4R)-2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-[(METHYLSULFANYL)METHYL]PYRROLIDINE-3,4-DIOL	297.37776	YLCQGEBEQIBOOJ-XKBJCNPTSA-N				pdbechem	MTM;	;formula	C12H19N5O2S
chebi:73750				octadecenediynoic acid		octadecenediynoic acid		chebi:15904	chebi:59202	chebi:26208	chebi:25380		
chebi:111054				N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C	LQSMEYMBJWSEPC-HIAVRWOZSA-N	C30H43N3O5	525.681	InChI=1S/C30H43N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h6-8,12-15,17,21-23,28,34H,9-11,16,18-20H2,1-5H3,(H,31,35)/t21-,22-,23+,28+/m0/s1		chebi:24995		lincs	LSM-22497;	;formula	C30H43N3O5
chebi:34824				Lophotoxin		C23H26O8	CC(=O)O[C@H]1C[C@@H](Cc2oc(cc2C=O)[C@@H]2O[C@]2(C)C[C@@]2(C)OC(=O)[C@@]11O[C@H]21)C(C)=C	InChI=1S/C23H26O8/c1-11(2)13-6-15-14(9-24)7-16(28-15)18-21(4,29-18)10-22(5)19-23(30-19,20(26)31-22)17(8-13)27-12(3)25/h7,9,13,17-19H,1,6,8,10H2,2-5H3/t13-,17+,18+,19-,21-,22-,23-/m1/s1	LDVLIEDGPYQTBJ-OYZXJRNLSA-N	Lophotoxin	430.449		chebi:25106		cas	78697-56-0;	;kegg	C13680;	;formula	C23H26O8
chebi:113303				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-phenoxybenzenesulfonamide		InChI=1S/C28H37N5O6S/c1-21-17-32(22(2)19-34)28(35)10-7-15-33-23(16-29-30-33)20-38-27(21)18-31(3)40(36,37)26-13-11-25(12-14-26)39-24-8-5-4-6-9-24/h4-6,8-9,11-14,16,21-22,27,34H,7,10,15,17-20H2,1-3H3/t21-,22-,27-/m0/s1	C28H37N5O6S	571.690	QEXGJGRYUGYWJV-BERHBOFZSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H](C)CO		chebi:35618		lincs	LSM-24714;	;formula	C28H37N5O6S
chebi:59068				penotonium cation		354.50570	C23H32NO2	CCC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1	OVDHXXNKOQAGFQ-UHFFFAOYSA-N	N-[2-(2,2-diphenylacetoxy)ethyl]-N,N-diethylpropan-1-aminium	penotonium ion	InChI=1S/C23H32NO2/c1-4-17-24(5-2,6-3)18-19-26-23(25)22(20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,22H,4-6,17-19H2,1-3H3/q+1		chebi:35267		formula	C23H32NO2
chebi:17895		chebi:6313	chebi:46161	chebi:21411	chebi:13181	chebi:46070		L-tyrosine		OUYCCCASQSFEME-QMMMGPOBSA-N	(S)-3-(p-Hydroxyphenyl)alanine	C9H11NO3	(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid	4-hydroxy-L-phenylalanine	(S)-Tyrosine	L-tyrosine	L-Tyrosine	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1	TYROSINE	Tyrosine	L-Tyrosin	N[C@@H](Cc1ccc(O)cc1)C(O)=O	181.18858	(S)-2-Amino-3-(p-hydroxyphenyl)propionic acid	(S)-(-)-Tyrosine	(-)-alpha-amino-p-hydroxyhydrocinnamic acid	Tyr	(S)-alpha-amino-4-hydroxybenzenepropanoic acid	Y		chebi:73690	chebi:83813	chebi:18186	chebi:15705		wikipedia	Tyrosine;	;um-bbd_compid	c0234;	;pdbechem	TYR;	;kegg	D00022	C00082;	;formula	C9H11NO3;	;ecmdb	ECMDB00158;	;metacyc	TYR;	;knapsack	C00001397;	;pmid	22402312	22360849	15171683;	;cas	60-18-4;	;hmdb	HMDB00158;	;ymdb	YMDB00364;	;gmelin	50929;	;drugbank	DB00135;	;beilstein	392441;	;reaxys	392441
chebi:126178				(2S,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		C16H18N2O	InChI=1S/C16H18N2O/c17-9-14-16(15(10-19)18-14)13-7-5-12(6-8-13)11-3-1-2-4-11/h3,5-8,14-16,18-19H,1-2,4,10H2/t14-,15-,16+/m1/s1	254.328	LOVFADHEILTMJX-OAGGEKHMSA-N	C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3C#N)CO				lincs	LSM-37745;	;formula	C16H18N2O
chebi:4251				D-tagatofuranose 6-phosphate		OCC1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O	6-O-phosphono-D-tagatofuranose	D-tagatofuranose 6-(dihydrogen phosphate)	InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6?/m1/s1	D-Tagatose 6-phosphate	260.13578	C6H13O9P	BGWGXPAPYGQALX-OEXCPVAWSA-N		chebi:17837		pdbechem	TA6;	;kegg	C01097;	;knapsack	C00019683;	;formula	C6H13O9P
chebi:58095				L-phenylalanine zwitterion		(2S)-2-ammonio-3-phenylpropanoate	C9H11NO2	(2S)-2-azaniumyl-3-phenylpropanoate	phenylalanine	165.18910	[NH3+][C@@H](Cc1ccccc1)C([O-])=O	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1	L-phenylalanine	COLNVLDHVKWLRT-QMMMGPOBSA-N				metacyc	PHE;	;formula	C9H11NO2;	;pmid	21956539
chebi:37825				p-toluidine		Cc1ccc(N)cc1	p-Methylbenzenamine	4-Toluidine	InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3	C7H9N	p-Tolylamine	RZXMPPFPUUCRFN-UHFFFAOYSA-N	4-methylaniline	4-Methylbenzenamine	107.15310	4-Aminotoluene				cas	106-49-0;	;beilstein	471281;	;pmid	24285397	24428433;	;formula	C7H9N;	;reaxys	471281
chebi:80868				Mosesin 4		C35H60O10	WEAIGSXIPHVINK-IISMKYRPSA-N	640.84490	C[C@H](CCC[C@@H](C)[C@H]1CCC2C3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(C)=O	InChI=1S/C35H60O10/c1-18(17-43-20(3)37)7-6-8-19(2)23-9-10-24-29-25(15-28(39)35(23,24)5)34(4)12-11-22(38)13-21(34)14-26(29)44-33-32(42)31(41)30(40)27(16-36)45-33/h18-19,21-33,36,38-42H,6-17H2,1-5H3/t18-,19-,21+,22-,23-,24?,25?,26-,27-,28+,29?,30+,31+,32-,33-,34+,35-/m1/s1				cas	101691-14-9;	;kegg	C17024;	;formula	C35H60O10
chebi:90392				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)		III3FucIV3NeuAc-nLc4Cer(1-)	O[C@@H]1[C@H](O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)CO)O[C@@H]5O[C@H]([C@H]([C@H]([C@@H]5O)O)O)C)NC(=O)C)[C@H]([C@H](O[C@@H]6[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]6O)O)CO)O[C@@H]1CO)O	1243.107	C47H76N3O35R2	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(1-)		chebi:79346		pmid	9299472;	;formula	C47H76N3O35R2
chebi:27542		chebi:25666	chebi:7742		methyl oleate		methyl-cis-oleate	Oleic acid methyl ester	QYDYPVFESGNLHU-KHPPLWFESA-N	CCCCCCCC\\C=C/CCCCCCCC(=O)OC	methyl (Z)-9-octadecenoate	296.48790	methyl (9Z)-octadec-9-enoate	methyl cis-9-octadecenoate	InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10-	(Z)-9-octadecenoic acid, methyl ester	C19H36O2		chebi:4986		kegg	C03425;	;formula	C19H36O2;	;cas	112-62-9;	;patent	CN101391956;	;reaxys	1727037;	;knapsack	C00030760;	;pmid	927042	21324386	18193214	1262422
chebi:127385				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C33H47N5O9S2/c1-23-18-38(24(2)21-39)33(40)29-17-26(35-48(41,42)32-20-36(4)22-34-32)10-15-30(29)47-25(3)9-7-8-16-46-31(23)19-37(5)49(43,44)28-13-11-27(45-6)12-14-28/h10-15,17,20,22-25,31,35,39H,7-9,16,18-19,21H2,1-6H3/t23-,24-,25-,31+/m1/s1	C33H47N5O9S2	SFUGSXPFEQWGAS-BHUVWSLTSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC	721.888		chebi:24995		lincs	LSM-38943;	;formula	C33H47N5O9S2
chebi:37274				trans-11-tetradecenoic acid		(E)-tetradec-11-enoic acid	InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4H,2,5-13H2,1H3,(H,15,16)/b4-3+	18:1 n-3 trans	(E)-11-tetradecenoic acid	trans-tetradec-11-enoic acid	C14H26O2	CC\\C=C\\CCCCCCCCCC(O)=O	trans-11-tetradecenoic acid	acide trans-11-tetradecenoique	FWWOMPFHMRPXIH-ONEGZZNKSA-N	C18:1 n-3 trans	226.35504	(11E)-tetradec-11-enoic acid		chebi:38331		beilstein	8394021;	;reaxys	8394021;	;formula	C14H26O2
chebi:91617				N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide		LKJPYSCBVHEWIU-UHFFFAOYSA-N	430.375	InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)	CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O	C18H14F4N2O4S				lincs	LSM-1437;	;formula	C18H14F4N2O4S
chebi:16899		chebi:130180	chebi:12996	chebi:44192	chebi:21050	chebi:6686		D-mannitol		D-(-)-Mannitol	E 421	C6H14O6	InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1	manna sugar	(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol	dulcite	E421	D-Mannitol	Osmitrol	(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexaol	D-mannitol	E-421	FBPFZTCFMRRESA-KVTDHHQDSA-N	(2R,3R,4R,5R)-Hexane-1,2,3,4,5,6-hexaol	Mannitol	mannitol	mannite	182.17176	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO		chebi:29864		wikipedia	Mannitol;	;pdbechem	MTL;	;kegg	C00392	D00062;	;formula	C6H14O6;	;cas	69-65-8;	;metacyc	MANNITOL;	;knapsack	C00001165;	;reaxys	1721898;	;beilstein	1721898;	;hmdb	HMDB00765;	;gmelin	83161;	;drugbank	DB00742;	;pmid	12646037	15863337	17973471	17827020	16854081	16901854	15658873	17420133	17983214	18207412	18220330	11784135	22770225	17979222	17336832
chebi:123725				1-cyclohexyl-3-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C35H53N5O5	623.827	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	NGSMHOKAGHIENU-CLFOAKAGSA-N	InChI=1S/C35H53N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,41H,5-12,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26-,27-,33+/m0/s1		chebi:24995		lincs	LSM-35167;	;formula	C35H53N5O5
chebi:46612				phosphorothioic acid		H3O3PS	phosphorothioic acid	thiophosphoric acid	H3PO3S				formula	H3O3PS
chebi:31471				Dexamethasone palmitate		C38H59FO6	Dexamethasone palmitate				cas	14899-36-6;	;kegg	D01615;	;formula	C38H59FO6
chebi:2320				8-Epiiridotrial glucoside		MRIFZKMKTDPBHR-XLOWEYQUSA-N	8-Epiiridotrial glucoside	C16H24O8	C[C@@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C=O	Boschnaloside	344.358	InChI=1S/C16H24O8/c1-7-2-3-9-8(4-17)6-22-15(11(7)9)24-16-14(21)13(20)12(19)10(5-18)23-16/h4,6-7,9-16,18-21H,2-3,5H2,1H3/t7-,9-,10-,11-,12-,13+,14-,15+,16+/m1/s1				cas	72963-55-4;	;kegg	C11652;	;formula	C16H24O8
chebi:97643				N-[(2S,3S)-4-[[(2R)-1-hydroxypropan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2-methoxy-3-methylbutyl]-N-methyloxane-4-carboxamide		503.556	NYUANTAUILYKHE-CSODHUTKSA-N	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@@H](CN(C)C(=O)C2CCOCC2)OC	C24H36F3N3O5	InChI=1S/C24H36F3N3O5/c1-16(21(34-4)14-29(3)22(32)18-9-11-35-12-10-18)13-30(17(2)15-31)23(33)28-20-7-5-19(6-8-20)24(25,26)27/h5-8,16-18,21,31H,9-15H2,1-4H3,(H,28,33)/t16-,17+,21+/m0/s1				lincs	LSM-9022;	;formula	C24H36F3N3O5
chebi:113079				3,4-dihydro-1H-isoquinolin-2-yl-(1-ethylsulfonyl-4-piperidinyl)methanone		CCS(=O)(=O)N1CCC(CC1)C(=O)N2CCC3=CC=CC=C3C2	LUECMNNNXOJWOU-UHFFFAOYSA-N	InChI=1S/C17H24N2O3S/c1-2-23(21,22)19-11-8-15(9-12-19)17(20)18-10-7-14-5-3-4-6-16(14)13-18/h3-6,15H,2,7-13H2,1H3	336.451	C17H24N2O3S				lincs	LSM-24489;	;formula	C17H24N2O3S
chebi:98502				2-[(3S,6aR,8S,10aR)-1-(2-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methylpiperazin-1-yl)ethanone		449.517	JLPSQBARJGYMKN-PZBISTMVSA-N	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3C(=O)C4=CC=CC=C4F)O	C23H32FN3O5	InChI=1S/C23H32FN3O5/c1-25-8-10-26(11-9-25)22(29)12-17-6-7-20-21(32-17)15-31-14-16(28)13-27(20)23(30)18-4-2-3-5-19(18)24/h2-5,16-17,20-21,28H,6-15H2,1H3/t16-,17-,20+,21-/m0/s1				lincs	LSM-9881;	;formula	C23H32FN3O5
chebi:67182				sporulenol		494.83440	sporulenol	XKBZJGQFALBSTF-HVUBKZQBSA-N	C35H58O	C[C@H](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C)C1=CCC(C)=CC1	InChI=1S/C35H58O/c1-24-10-13-26(14-11-24)25(2)12-15-30-34(7)22-17-28-32(5)20-9-19-31(3,4)27(32)16-21-33(28,6)29(34)18-23-35(30,8)36/h10,14,25,27-30,36H,9,11-13,15-23H2,1-8H3/t25-,27+,28-,29+,30-,32+,33-,34+,35-/m1/s1	(2R,4aS,4bR,6aS,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]octadecahydrochrysen-2-ol				pmid	21627333;	;formula	C35H58O
chebi:74059				His-Tyr		L-histidyl-L-tyrosine	C15H18N4O4	318.32780	HTOOKGDPMXSJSY-STQMWFEESA-N	N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	InChI=1S/C15H18N4O4/c16-12(6-10-7-17-8-18-10)14(21)19-13(15(22)23)5-9-1-3-11(20)4-2-9/h1-4,7-8,12-13,20H,5-6,16H2,(H,17,18)(H,19,21)(H,22,23)/t12-,13-/m0/s1	L-His-L-Tyr	histidyltyrosine	Histidinyl-Tyrosine	HY		chebi:46761		hmdb	HMDB28897;	;reaxys	845761;	;formula	C15H18N4O4
chebi:121073				2-(4-bromophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]acetohydrazide		C13H14BrN5O3S	400.252	InChI=1S/C13H14BrN5O3S/c1-19-8-15-18-13(19)23-7-12(21)17-16-11(20)6-22-10-4-2-9(14)3-5-10/h2-5,8H,6-7H2,1H3,(H,16,20)(H,17,21)	CN1C=NN=C1SCC(=O)NNC(=O)COC2=CC=C(C=C2)Br	RFXXXWBNHUKBJR-UHFFFAOYSA-N		chebi:35618		lincs	LSM-32516;	;formula	C13H14BrN5O3S
chebi:74288				(17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-CoA(4-)		3-oxo-all-cis-(omega-6)-dotriacontatetranoyl-CoA(4-)	3-oxo-(17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(17Z,20Z,23Z,26Z)-3-oxodotriaconta-17,20,23,26-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	3-keto-(17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA(4-)	1232.25600	InChI=1S/C53H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h8-9,11-12,14-15,17-18,39-40,42,46-48,52,64-65H,4-7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-4/b9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1	(17Z,20Z,23Z,26Z)-3-ketodotriacontatetraenoyl-CoA(4-)	SJGYKRZVARNDFR-CCCQGKLYSA-J	3-oxo-C32:4(omega-6)-CoA(4-)	(17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-coenzyme A(4-)	C53H84N7O18P3S	3-oxo-(17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA	(17Z,20Z,23Z,26Z)-3-ketodotriacontatetraenoyl-coenzyme A(4-)	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:84948	chebi:57347		formula	C53H84N7O18P3S
chebi:131361				disodium selenite pentahydrate		H10Na2O8Se	263.014	[Se](=O)([O-])[O-].[Na+].[Na+].O.O.O.O.O	Na2SeO3.5H2O	sodium selenite--water (1/5)	disodium selenite hydrate	Selenious acid disodium salt, pentahydrate	TUANAMBRHOLYTH-UHFFFAOYSA-L	Sodium selenite pentahydrate	sodium selenite hydrate	InChI=1S/2Na.H2O3Se.5H2O/c;;1-4(2)3;;;;;/h;;(H2,1,2,3);5*1H2/q2*+1;;;;;;/p-2				wikipedia	Sodium_selenite;	;cas	26970-82-1;	;reaxys	14666014;	;formula	H10Na2O8Se;	;pmid	24479345	15259772	24716537	17873396	15559373	16126997
chebi:97031				1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C20H36N6O4/c1-14(2)22-20(29)24(5)11-18-15(3)10-25(16(4)12-27)19(28)7-6-8-26-17(13-30-18)9-21-23-26/h9,14-16,18,27H,6-8,10-13H2,1-5H3,(H,22,29)/t15-,16-,18-/m1/s1	C20H36N6O4	NAXYJFNCLMAYPS-JFIYKMOQSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	424.538		chebi:24995		lincs	LSM-8410;	;formula	C20H36N6O4
chebi:29162		chebi:13171	chebi:6305		Ser-tRNA(Ser)		L-Seryl-tRNA(Ser)	C13H22NO12PR2(C5H8O6PR)n	Ser-tRNA(Ser)		chebi:2651		kegg	C02553;	;formula	C13H22NO12PR2(C5H8O6PR)n
chebi:85263				N-(dodecanoyl)ethanolamine		Rewomid L 203	Steinamid L 203	N-dodecanoylethanolamine	N-(2-hydroxyethyl)dodecanamide	Comperlan LM	QZXSMBBFBXPQHI-UHFFFAOYSA-N	Vistalan	Ultrapole H	lauroyl monoethanolamide	CCCCCCCCCCCC(=O)NCCO	lauric ethylolamide	lauric monoethanolamide	Lauramide MEA	Rolamid CM	Stabilor CMH	InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)15-12-13-16/h16H,2-13H2,1H3,(H,15,17)	N-(2-hydroxyethyl)lauramide	243.38560	C14H29NO2	Cyclomide LM	lauric acid ethanolamide	Crillon LME	N-lauroylethanolamine	dodecanoyl ethanolamide	lauroyl-EA	lauric acid monoethanolamine	Amisol LME	lauric acid monoethanolamide	monoethanolamine lauric acid amide	Lauridit LM	lauroyl-ethanolamine	Copramyl	N-(dodecanoyl)-ethanolamine		chebi:15897	chebi:85283		cas	142-78-9;	;reaxys	510552;	;formula	C14H29NO2;	;lipid_maps_instance	LMFA08040041
chebi:41294				(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(\{1-[(1E)-ethanimidoyl]piperidin-4-yl\}oxy)phenyl]propanoic acid		InChI=1S/C27H30N4O3/c1-17(28)31-12-10-24(11-13-31)34-23-8-6-20(7-9-23)25(27(32)33)15-18-2-3-19-4-5-21(26(29)30)16-22(19)14-18/h2-9,14,16,24-25,28H,10-13,15H2,1H3,(H3,29,30)(H,32,33)/b28-17-/t25-/m0/s1	458.55226	[H]OC(=O)[C@]([H])(c1c([H])c([H])c(OC2([H])C([H])([H])C([H])([H])N(\\C(=N/[H])C([H])([H])[H])C([H])([H])C2([H])[H])c([H])c1[H])C([H])([H])c1c([H])c([H])c2c([H])c([H])c(c([H])c2c1[H])C(=N\\[H])\\N([H])[H]	FZLDAJVXFYWRCX-PFQJNYNCSA-N	(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({1-[(1E)-ethanimidoyl]piperidin-4-yl}oxy)phenyl]propanoic acid	(+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDINYL)OXY]-3-(7-AMIDINO-2-NAPHTHYL)PROPIONIC ACID	C27H30N4O3				pdbechem	BX3;	;formula	C27H30N4O3
chebi:131209				(2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CCCN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC(=CC=C4)F)[C@@H]([C@H]1C(=O)N[C@@H](C)C5=CC=CC=C5)CO	InChI=1S/C29H32FN3O3/c1-3-14-32-26-23(24(17-34)27(32)28(35)31-18(2)19-8-5-4-6-9-19)16-33-25(26)13-12-22(29(33)36)20-10-7-11-21(30)15-20/h4-13,15,18,23-24,26-27,34H,3,14,16-17H2,1-2H3,(H,31,35)/t18-,23-,24-,26+,27-/m0/s1	C29H32FN3O3	489.582	FDXOBPCLNSDZHU-LFKLMQSZSA-N				lincs	LSM-12592;	;formula	C29H32FN3O3
chebi:112226				1-tert-butyl-5-[2-oxo-2-(1-piperidinyl)ethyl]-4-pyrazolo[3,4-d]pyrimidinone		InChI=1S/C16H23N5O2/c1-16(2,3)21-14-12(9-18-21)15(23)20(11-17-14)10-13(22)19-7-5-4-6-8-19/h9,11H,4-8,10H2,1-3H3	317.387	C16H23N5O2	CTVCVOSDXGRRAC-UHFFFAOYSA-N	CC(C)(C)N1C2=C(C=N1)C(=O)N(C=N2)CC(=O)N3CCCCC3				lincs	LSM-23638;	;formula	C16H23N5O2
chebi:106078				acetic acid [[1-methyl-2-(4-morpholinyl)-3-indolyl]methylideneamino] ester		CC(=O)ON=CC1=C(N(C2=CC=CC=C21)C)N3CCOCC3	JQVVLSIVCWKNTL-UHFFFAOYSA-N	InChI=1S/C16H19N3O3/c1-12(20)22-17-11-14-13-5-3-4-6-15(13)18(2)16(14)19-7-9-21-10-8-19/h3-6,11H,7-10H2,1-2H3	C16H19N3O3	301.341				lincs	LSM-17439;	;formula	C16H19N3O3
chebi:96803				3-(1,3-benzodioxol-5-yl)-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		InChI=1S/C24H34N6O6/c1-16-11-29(17(2)13-31)23(32)5-4-8-30-19(10-25-27-30)14-34-22(16)12-28(3)24(33)26-18-6-7-20-21(9-18)36-15-35-20/h6-7,9-10,16-17,22,31H,4-5,8,11-15H2,1-3H3,(H,26,33)/t16-,17+,22-/m1/s1	C24H34N6O6	PARFVHOUOBIHJG-HYFFOGBASA-N	502.564	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO		chebi:24995		lincs	LSM-8182;	;formula	C24H34N6O6
chebi:121866				5-acetyloxy-2-[[cyclohexyl(oxo)methyl]amino]benzoic acid		PVYFLNBBMFUKCU-UHFFFAOYSA-N	305.326	C16H19NO5	InChI=1S/C16H19NO5/c1-10(18)22-12-7-8-14(13(9-12)16(20)21)17-15(19)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,17,19)(H,20,21)	CC(=O)OC1=CC(=C(C=C1)NC(=O)C2CCCCC2)C(=O)O		chebi:48470		lincs	LSM-33309;	;formula	C16H19NO5
chebi:102443				2-[(2S,4aR,12aS)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		C30H34N4O6S	CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@@H](CC[C@H](O4)CC(=O)NCCC5=CC=NC=C5)N(C3=O)C	578.681	InChI=1S/C30H34N4O6S/c1-20-3-7-24(8-4-20)41(37,38)33-22-5-10-27-25(17-22)30(36)34(2)26-9-6-23(40-28(26)19-39-27)18-29(35)32-16-13-21-11-14-31-15-12-21/h3-5,7-8,10-12,14-15,17,23,26,28,33H,6,9,13,16,18-19H2,1-2H3,(H,32,35)/t23-,26+,28+/m0/s1	KPGMTKVYFCJESC-DANFDKMISA-N		chebi:35358		lincs	LSM-13794;	;formula	C30H34N4O6S
chebi:96969				3-(1,3-benzodioxol-5-yl)-1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C24H34N6O6	DEGZSTUNWMGQCY-HOIFWPIMSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)N=N2)[C@@H](C)CO	502.564	InChI=1S/C24H34N6O6/c1-16-10-30(17(2)13-31)23(32)5-4-8-29-11-19(26-27-29)14-34-22(16)12-28(3)24(33)25-18-6-7-20-21(9-18)36-15-35-20/h6-7,9,11,16-17,22,31H,4-5,8,10,12-15H2,1-3H3,(H,25,33)/t16-,17-,22-/m0/s1		chebi:24995		lincs	LSM-8348;	;formula	C24H34N6O6
chebi:66572				leucosesterterpenone		448.54910	InChI=1S/C25H36O7/c1-12-10-23(29)24(30,22(28)15(4)8-18-19(26)9-14(3)21(18)27)20-13(2)6-7-17(20)16(5)25(23,31)32-11-12/h9-10,13,15-20,26,29-31H,6-8,11H2,1-5H3/t13-,15+,16-,17-,18+,19-,20+,23-,24-,25-/m1/s1	WREVESBXGFRQJD-PHRJMFLCSA-N	C25H36O7	(4R,5S)-4-hydroxy-2-methyl-5-{(2S)-2-methyl-3-oxo-3-[(4aR,5S,5aS,6R,8aS,9R,9aR)-4a,5,9a-trihydroxy-3,6,9-trimethyl-2,4a,5,5a,6,7,8,8a,9,9a-decahydrocyclopenta[g]chromen-5-yl]propyl}cyclopent-2-en-1-one	[H][C@]12CC[C@@H](C)[C@]1([H])[C@@](O)(C(=O)[C@@H](C)C[C@H]1[C@H](O)C=C(C)C1=O)[C@]1(O)C=C(C)CO[C@]1(O)[C@@H]2C		chebi:26872	chebi:35681	chebi:26878		reaxys	9970763;	;formula	C25H36O7;	;pmid	15524427	18330714
chebi:68323				bastadin 5		1019.12000	(12E,25E)-4,16,21,31,36-pentabromo-17,32-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2(20,23).1(3,7).1(14,18)]octatriaconta-1(32),3(38),4,6,14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione	RINLQEBBENMFQH-FFVIWPAXSA-N	O\\N=C1/Cc2cc(Br)c(Oc3cc(C\\C(C(=O)NCCc4ccc(Br)c(Oc5ccc(CCNC1=O)c(Br)c5O)c4)=N/O)cc(Br)c3O)c(Br)c2	InChI=1S/C34H27Br5N4O8/c35-20-3-1-16-5-7-40-33(46)25(43-49)13-18-9-21(36)30(44)28(15-18)51-32-22(37)10-17(11-23(32)38)12-24(42-48)34(47)41-8-6-19-2-4-26(31(45)29(19)39)50-27(20)14-16/h1-4,9-11,14-15,44-45,48-49H,5-8,12-13H2,(H,40,46)(H,41,47)/b42-24+,43-25+	C34H27Br5N4O8	bastadin-5	2,18-Dioxa-10,27-diazapentacyclo(28.2.2.2(14,17).1(3,7).1(19,23))octatriaconta-3,5,7(38),14,16,19,21,23(35),30,32,33,36-dodecaene-11,12,25,26-tetrone, 5,16,21,32,36-pentabromo-4,20-dihydroxy-, 12,25-dioxime		chebi:24983	chebi:24995	chebi:37407		cas	79067-75-7;	;pmid	21214221;	;formula	C34H27Br5N4O8;	;reaxys	4226459
chebi:125039				(1R,5S)-3-(2-fluorophenyl)sulfonyl-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		C1[C@@H]2C([C@@H](N2)CN1S(=O)(=O)C3=CC=CC=C3F)C4=CC=C(C=C4)C5=CN=CN=C5	C21H19FN4O2S	410.466	PSPRAYJRKITFGY-PMSBKCLSSA-N	InChI=1S/C21H19FN4O2S/c22-17-3-1-2-4-20(17)29(27,28)26-11-18-21(19(12-26)25-18)15-7-5-14(6-8-15)16-9-23-13-24-10-16/h1-10,13,18-19,21,25H,11-12H2/t18-,19+,21?				lincs	LSM-36501;	;formula	C21H19FN4O2S
chebi:64135				C8 beta-D-glycosyl N-acylsphingosine		C8 beta-D-glycosylceramide		chebi:62941		formula	
chebi:97260				N-[(4S,7S,8R)-8-methoxy-5-[(4-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C29H39N3O5/c1-19-15-32(16-21-6-11-24(35-4)12-7-21)20(2)18-37-26-13-10-23(30-28(33)22-8-9-22)14-25(26)29(34)31(3)17-27(19)36-5/h6-7,10-14,19-20,22,27H,8-9,15-18H2,1-5H3,(H,30,33)/t19-,20-,27-/m0/s1	C29H39N3O5	509.638	SOKZPMDKQQIJSP-OSOCVKALSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=C(C=C4)OC		chebi:24995		lincs	LSM-8639;	;formula	C29H39N3O5
chebi:100169				[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-pyridinyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone		InChI=1S/C34H36N4O3S/c1-34(2,3)42(41)38-22-28-19-29(33(40)37-16-13-23-8-4-5-9-27(23)21-37)36-32(31(28)30(38)14-17-39)25-11-6-10-24(18-25)26-12-7-15-35-20-26/h4-12,15,18-20,30,39H,13-14,16-17,21-22H2,1-3H3/t30-,42-/m0/s1	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CN=CC=C4)C(=O)N5CCC6=CC=CC=C6C5	C34H36N4O3S	MWNPJFSJRUIJTE-MIKJVJEASA-N	580.742				lincs	LSM-11546;	;formula	C34H36N4O3S
chebi:42421				(2S,4R)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide		(2S,4R)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE	C12H10FN3O4	(2S,4R)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide	279.22402		chebi:48575		pdbechem	FIS;	;formula	C12H10FN3O4
chebi:90600				L-proline 2-naphthylamide		N-naphthalen-2-yl-L-prolinamide	N-(2-naphthyl)-L-prolinamide	L-proline beta-naphthylamide	InChI=1S/C15H16N2O/c18-15(14-6-3-9-16-14)17-13-8-7-11-4-1-2-5-12(11)10-13/h1-2,4-5,7-8,10,14,16H,3,6,9H2,(H,17,18)/t14-/m0/s1	IEZATIIUZVDELT-AWEZNQCLSA-N	N-prolyl-2-aminonaphthalene	N-(beta-naphthyl)-L-prolinamide	(S)-N2-Naphthalenyl-2-pyrrolidinecarboxamide	240.301	[C@H]1(CCCN1)C(=O)NC=2C=CC3=C(C2)C=CC=C3	Prolyl-2-naphthylamide	Prolyl-beta-naphthylamide	C15H16N2O		chebi:22475	chebi:88330		cas	16037-15-3;	;reaxys	17092;	;formula	C15H16N2O
chebi:109502				4-[methyl(methylsulfonyl)amino]-N-(2-phenylethyl)benzamide		YLFUOJFVQKNVIJ-UHFFFAOYSA-N	332.419	C17H20N2O3S	CN(C1=CC=C(C=C1)C(=O)NCCC2=CC=CC=C2)S(=O)(=O)C	InChI=1S/C17H20N2O3S/c1-19(23(2,21)22)16-10-8-15(9-11-16)17(20)18-13-12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H,18,20)		chebi:35358		lincs	LSM-20900;	;formula	C17H20N2O3S
chebi:58164				(S)-atropinium		(S)-atropinium cation	(3-endo)-8-methyl-8-azoniabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate	C17H24NO3	RKUNBYITZUJHSG-FXUDXRNXSA-O	(S)-atropinium(1+)	InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16-/m1/s1	C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1	L-hyoscyamine	290.37740				formula	C17H24NO3
chebi:98886				LSM-10265		C20H26F3N3O4	JCHPDHQIJOTZMY-OXXUSNJHSA-N	InChI=1S/C20H26F3N3O4/c21-20(22,23)11-24-19(29)17-13(10-27)15-9-25-14(2-1-3-16(25)28)18(17)26(15)8-12-4-6-30-7-5-12/h1-3,12-13,15,17-18,27H,4-11H2,(H,24,29)/t13-,15-,17+,18+/m0/s1	429.434	C1COCCC1CN2[C@H]3CN4C(=O)C=CC=C4[C@@H]2[C@@H]([C@H]3CO)C(=O)NCC(F)(F)F		chebi:46770		lincs	LSM-10265;	;formula	C20H26F3N3O4
chebi:83243				1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1D-myo-inositol 3,4,5-triphosphate)(7-)		CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	BRGYSCORDHSZEK-WWZVCVIKSA-G	InChI=1S/C47H86O22P4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)65-39(37-63-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-64-73(61,62)69-44-42(50)45(66-70(52,53)54)47(68-72(58,59)60)46(43(44)51)67-71(55,56)57/h11,13,17,19,22,24,28,30,39,42-47,50-51H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,61,62)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)/p-7/b13-11-,19-17-,24-22-,30-28-/t39-,42+,43+,44-,45+,46-,47-/m1/s1	1120.01580	1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1D-myo-inositol 3,4,5-triphosphate)	C47H79O22P4	1-octadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-(1D-myo-inositol 3,4,5-triphosphate)(7-)		chebi:57836		formula	C47H79O22P4
chebi:59895				glutathione amide zwitterion		InChI=1S/C10H18N4O5S/c11-5(10(18)19)1-2-8(16)14-6(4-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/t5-,6-/m0/s1	C10H18N4O5S	FBCIXVYKFFJYFT-WDSKDSINSA-N	N-[(4S)-4-azaniumyl-4-carboxylatobutanoyl]-L-cysteinylglycinamide	306.33900	NC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O	glutathione amide				formula	C10H18N4O5S
chebi:107898				2-pyridin-4-yl-1H-quinazolin-4-one		InChI=1S/C13H9N3O/c17-13-10-3-1-2-4-11(10)15-12(16-13)9-5-7-14-8-6-9/h1-8H,(H,15,16,17)	223.231	C1=CC=C2C(=C1)C(=O)N=C(N2)C3=CC=NC=C3	QYVWMIMELRGQGM-UHFFFAOYSA-N	C13H9N3O				lincs	LSM-19275;	;formula	C13H9N3O
chebi:15685		chebi:10967	chebi:12616	chebi:21789		L-2-succinylamino-6-oxoheptanedioate(3-)		C11H12NO8	N-succinyl-L-2-amino-6-oxopimelate	N-succinyl-L-2-amino-6-oxoheptanedioate	286.21492	(2S)-2-(3-carboxylatopropanamido)-6-oxoheptanedioate	[O-]C(=O)CCC(=O)N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O	InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t6-/m0/s1	L-2-succinylamino-6-oxopimelate	SDVXSCSNVVZWDD-LURJTMIESA-K		chebi:27092		kegg	C04462;	;formula	C11H12NO8
chebi:66511				beta-sitosterol glucoside-3'-O-hexacosanoicate		ZWSXNFVBGCVMJK-LWBJBUDZSA-N	C61H110O7	[H][C@@]1(O[C@H]2CC[C@@]3(C)C(C2)=CC[C@]2([H])[C@]3([H])CC[C@]3(C)[C@]([H])(CC[C@@]23[H])[C@H](C)CC[C@@H](CC)C(C)C)O[C@H](CO)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@H]1O	(3beta)-stigmast-5-en-3-yl 3-O-hexacosanoyl-beta-D-glucopyranoside	InChI=1S/C61H110O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-55(63)68-58-56(64)54(44-62)67-59(57(58)65)66-49-39-41-60(6)48(43-49)35-36-50-52-38-37-51(61(52,7)42-40-53(50)60)46(5)33-34-47(9-2)45(3)4/h35,45-47,49-54,56-59,62,64-65H,8-34,36-44H2,1-7H3/t46-,47-,49+,50+,51-,52+,53+,54-,56-,57-,58+,59-,60+,61-/m1/s1	955.52190		chebi:22798		pmid	17366738;	;formula	C61H110O7
chebi:65205				Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0)(2-)		CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC	SQXZQHDWAOQNOP-JPXZCIKDSA-L	C62H119NO27P2	(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphinato)-D-mannopyranosyl]oxy}cyclohexyl phosphate	1372.54630	InChI=1S/C62H121NO27P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(65)45(67)61(80)63-40(44(66)41(64)36-34-32-30-28-26-16-14-12-10-8-6-4-2)38-85-91(81,82)90-60-56(78)52(74)51(73)55(77)59(60)88-62-57(79)47(69)46(68)43(87-62)39-86-92(83,84)89-58-53(75)49(71)48(70)50(72)54(58)76/h40-60,62,64-79H,3-39H2,1-2H3,(H,63,80)(H,81,82)(H,83,84)/p-2/t40-,41?,42?,43+,44-,45?,46+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58-,59+,60+,62?/m0/s1		chebi:64992		formula	C62H119NO27P2
chebi:86058				aldehydo-L-talose		L-talose	InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m0/s1	C6H12O6	OC[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O	GZCGUPFRVQAUEE-OMMKOOBNSA-N	180.15590		chebi:86056		cas	23567-25-1;	;reaxys	1724624;	;formula	C6H12O6
chebi:86898				methyl-3,4,5-trimethoxy cinnamate		C13H16O5	methyl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate	3,4,5-trimethoxycinnamic acid methyl ester	KLXHCGFNNUQTEY-AATRIKPKSA-N	InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3/b6-5+	COC(=O)\\C=C\\c1cc(OC)c(OC)c(OC)c1	252.26310		chebi:17958	chebi:51683		reaxys	2700796;	;formula	C13H16O5
chebi:76628				11-hydroxylaurate		KQGAHNAFXMVSGY-UHFFFAOYSA-M	C12H23O3	11-OH-C12:0(1-)	CC(O)CCCCCCCCCC([O-])=O	11-hydroxydodecanoate	InChI=1S/C12H24O3/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1	215.30980		chebi:59558	chebi:59835	chebi:84497		formula	C12H23O3
chebi:101818				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C25H36N4O5S/c1-6-35(31,32)27-20-10-11-23-22(13-20)25(30)28(4)16-24(33-5)18(2)14-29(19(3)17-34-23)15-21-9-7-8-12-26-21/h7-13,18-19,24,27H,6,14-17H2,1-5H3/t18-,19-,24-/m0/s1	NFKQXDUJHPCZLU-JXQFQVJHSA-N	C25H36N4O5S	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C	504.644		chebi:24995		lincs	LSM-13180;	;formula	C25H36N4O5S
chebi:79159				oscr#37		C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC\\C=C\\C(O)=O)[C@H](O)C[C@H]1O	YMUPCHCSOKFFDA-SFLGVXOSSA-N	InChI=1S/C27H50O6/c1-23-24(28)22-25(29)27(33-23)32-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-26(30)31/h18,20,23-25,27-29H,2-17,19,21-22H2,1H3,(H,30,31)/b20-18+/t23-,24+,25+,27+/m0/s1	470.68230	C27H50O6	21-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-henicosenoic acid	(2E)-21-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]henicos-2-enoic acid		chebi:79020		cas	1355682-45-9;	;smid	oscr%2337;	;reaxys	22233508;	;formula	C27H50O6;	;pmid	22239548
chebi:99341				N-[(2R,3R,6S)-6-[2-(4-cyclohexyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide		InChI=1S/C22H37N5O4/c28-16-21-19(23-22(29)15-26-10-12-30-13-11-26)7-6-18(31-21)8-9-27-14-20(24-25-27)17-4-2-1-3-5-17/h14,17-19,21,28H,1-13,15-16H2,(H,23,29)/t18-,19+,21-/m0/s1	ASLPZONUTGKWLH-ZVDOUQERSA-N	435.561	C22H37N5O4	C1CCC(CC1)C2=CN(N=N2)CC[C@@H]3CC[C@H]([C@@H](O3)CO)NC(=O)CN4CCOCC4		chebi:22475		lincs	LSM-10720;	;formula	C22H37N5O4
chebi:58029				cysteaminium		78.15700	cysteaminium(1+)	cysteaminium cation	2-sulfanylethan-1-aminium	cysteamine	2-ammonioethanethiol	InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2/p+1	[NH3+]CCS	C2H8NS	UFULAYFCSOUIOV-UHFFFAOYSA-O	2-sulfanylethanaminium	beta-ammonioethylthiol				formula	C2H8NS
chebi:18087		chebi:10604	chebi:12833		myo-inositol polyphosphate		myo-Inositol polyphosphate	myo-inositol polyphosphate	myo-inositol polyphosphates		chebi:25448		kegg	C11525
chebi:82070				Dichlozoline		InChI=1S/C11H9Cl2NO3/c1-11(2)9(15)14(10(16)17-11)8-4-6(12)3-7(13)5-8/h3-5H,1-2H3	CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1	C11H9Cl2NO3	JDZSMXLTQNHBRF-UHFFFAOYSA-N	274.10000		chebi:87197		cas	24201-58-9;	;kegg	C18928;	;formula	C11H9Cl2NO3
chebi:6570		chebi:132397		lupeol		[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H]	(3beta)-lup-20(29)-en-3-ol	lupeol	fagarasterol	monogynol B	MQYXUWHLBZFQQO-QGTGJCAVSA-N	beta-viscol	C30H50O	InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1	426.71740		chebi:35681		kegg	C08628;	;formula	C30H50O;	;cas	545-47-1;	;metacyc	CPD-90;	;pmid	21467639	10930257	9883589	16445885	17107079	21712449	21118697;	;knapsack	C00003749;	;reaxys	2063497
chebi:93123				2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid		315.364	C1=CC=C(C=C1)[C@H](CNCCOC2=CC=C(C=C2)CC(=O)O)O	SRBPKVWITYPHQR-KRWDZBQOSA-N	InChI=1S/C18H21NO4/c20-17(15-4-2-1-3-5-15)13-19-10-11-23-16-8-6-14(7-9-16)12-18(21)22/h1-9,17,19-20H,10-13H2,(H,21,22)/t17-/m0/s1	C18H21NO4		chebi:35618		lincs	LSM-3433;	;formula	C18H21NO4
chebi:66977				phosphatidylcholine 44:2		897.71861	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC 44:2	GPCho(44:2)	phosphatidylcholine(44:2)	C52H100NO8P	PC(44:2)		chebi:57643		formula	C52H100NO8P
chebi:32508				glycinate		InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p-1	glycinate	H2N-CH2-COO(-)	C2H4NO2	gly(-)	74.05870	NCC([O-])=O	DHMQDGOQFOQNFH-UHFFFAOYSA-M	aminoacetate	glycine anion		chebi:33558		beilstein	1852023;	;um-bbd_compid	c0559;	;gmelin	81890;	;reaxys	1852023;	;formula	C2H4NO2
chebi:39727				N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-D-prolinamide		N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-D-prolinamide	420.46460	N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE	C22H24N6O3		chebi:46770		pdbechem	228;	;formula	C22H24N6O3
chebi:106354				N-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide		WRXISDPBFZAALF-KSMMKXTCSA-N	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@H](C)CO	494.354	InChI=1S/C22H25BrFN3O4/c1-13-10-27(14(2)12-28)22(30)18-8-16(23)9-25-20(18)31-19(13)11-26(3)21(29)15-4-6-17(24)7-5-15/h4-9,13-14,19,28H,10-12H2,1-3H3/t13-,14+,19-/m0/s1	C22H25BrFN3O4				lincs	LSM-17714;	;formula	C22H25BrFN3O4
chebi:84396				chondramide derivative		chondramide derivatives		chebi:35213		formula	
chebi:72997				Ac-Gln-D-Phe-His-D-Pro-NH2		N-ACETYL-L-GLN-D-PHE-L-HIS-D-PRO-NH2	Ac-QfHp-NH2	C27H36N8O6	N(2)-acetyl-L-glutaminyl-D-phenylalanyl-L-histidyl-D-prolinamide	InChI=1S/C27H36N8O6/c1-16(36)32-19(9-10-23(28)37)25(39)33-20(12-17-6-3-2-4-7-17)26(40)34-21(13-18-14-30-15-31-18)27(41)35-11-5-8-22(35)24(29)38/h2-4,6-7,14-15,19-22H,5,8-13H2,1H3,(H2,28,37)(H2,29,38)(H,30,31)(H,32,36)(H,33,39)(H,34,40)/t19-,20+,21-,22+/m0/s1	GOJQPNRHGMNXER-LNRXMEIDSA-N	568.62470	CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(N)=O		chebi:48030		pdb	1MCC;	;pmid	8346191;	;formula	C27H36N8O6
chebi:129710				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide		C25H30Cl2N2O6S	InChI=1S/C25H30Cl2N2O6S/c1-16-2-6-20(7-3-16)36(32,33)29-13-18(30)14-34-15-24-23(29)9-5-19(35-24)11-25(31)28-12-17-4-8-21(26)22(27)10-17/h2-4,6-8,10,18-19,23-24,30H,5,9,11-15H2,1H3,(H,28,31)/t18-,19+,23-,24+/m0/s1	GFCPJFACKGWXQD-WJHCDBIXSA-N	557.488	CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)NCC4=CC(=C(C=C4)Cl)Cl)O		chebi:35358		lincs	LSM-41261;	;formula	C25H30Cl2N2O6S
chebi:30325				tetraamminegold(3+)		[Au(NH3)4](3+)	InChI=1S/Au.4H3N/h;4*1H3/q+3;;;;	tetraamminegold(3+)	H12AuN4	UKGCBKAJSJSHOL-UHFFFAOYSA-N	tetraamminegold(III)	[H][N]([H])([H])[Au+3]([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]	265.08879				gmelin	141916;	;formula	H12AuN4
chebi:120842				3-chloro-1-(4-methoxyphenyl)-4-(3-methyl-1-piperidinyl)pyrrole-2,5-dione		C17H19ClN2O3	InChI=1S/C17H19ClN2O3/c1-11-4-3-9-19(10-11)15-14(18)16(21)20(17(15)22)12-5-7-13(23-2)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3	334.798	CC1CCCN(C1)C2=C(C(=O)N(C2=O)C3=CC=C(C=C3)OC)Cl	PXGIAWSSFXNWBW-UHFFFAOYSA-N		chebi:23763		lincs	LSM-32285;	;formula	C17H19ClN2O3
chebi:30582				silicon(1+)		Si	Si(+)	Silicon cation	28.08550	InChI=1S/Si/q+1	silicon(1+) ion	FSLGCYNKXXIWGJ-UHFFFAOYSA-N	silicon(1+)	[Si+]	silicon(I) cation				cas	14067-07-3;	;formula	Si
chebi:111432				3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid		InChI=1S/C22H20N4O6/c1-31-18-9-7-13(11-19(18)32-2)17(27)12-25-21(30)15(8-10-20(28)29)24-26-16-6-4-3-5-14(16)23-22(25)26/h3-7,9,11H,8,10,12H2,1-2H3,(H,28,29)	C22H20N4O6	COC1=C(C=C(C=C1)C(=O)CN2C(=O)C(=NN3C2=NC4=CC=CC=C43)CCC(=O)O)OC	436.418	AEWZLQMPHQVZPN-UHFFFAOYSA-N		chebi:76224		lincs	LSM-22888;	;formula	C22H20N4O6
chebi:79771				9-fluoro-11beta,17,21-trihydroxy-2alpha-methylpregn-4-ene-3,20-dione 21-acetate		OGDQCSZNJSAJKD-IJUIUGIXSA-N	C[C@@H]1C[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@](O)(C(=O)COC(C)=O)[C@@]4(C)C[C@H](O)[C@]23F)=CC1=O	436.51360	InChI=1S/C24H33FO6/c1-13-10-21(3)15(9-18(13)27)5-6-17-16-7-8-23(30,20(29)12-31-14(2)26)22(16,4)11-19(28)24(17,21)25/h9,13,16-17,19,28,30H,5-8,10-12H2,1-4H3/t13-,16+,17+,19+,21+,22+,23+,24+/m1/s1	9-fluoro-17-hydroxy-2alpha-methylcorticosterone 21-acetate	9-fluoro-11beta,17-dihydroxy-2alpha-methyl-3,20-dioxopregn-4-en-21-yl acetate	C24H33FO6		chebi:47909	chebi:36885	chebi:47622		cas	1524-87-4;	;kegg	C15269;	;reaxys	3182026;	;formula	C24H33FO6
chebi:59623				(5R)-5-isopropenyl-2-methylcyclohexane-1-hydroperoxide		(5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexyl hydroperoxide	CC1CC[C@H](CC1OO)C(C)=C	LCPSGOHUUMKVEZ-HWOCKDDLSA-N	C10H18O2	InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)10(6-9)12-11/h8-11H,1,4-6H2,2-3H3/t8?,9-,10?/m1/s1	170.24870		chebi:35924		pmid	20163165;	;formula	C10H18O2
chebi:36605				phthalic anhydride		1,3-dioxophthalan	1,3-isobenzofurandione	1,2-benzenedicarboxylic acid anhydride	148.11556	LGRFSURHDFAFJT-UHFFFAOYSA-N	1,3-phthalandione	Phthalsaeureanhydrid	InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H	o-phthalic acid anhydride	C8H4O3	O=C1OC(=O)c2ccccc12	2-benzofuran-1,3-dione	ortho-phthalic acid anhydride	phthalic anhydride				wikipedia	Phthalic_anhydride;	;beilstein	118515;	;gmelin	27200;	;formula	C8H4O3;	;cas	85-44-9;	;pmid	1447476	22887795	21902644	12269934	22222149	22883110	23680900	23549605	21901887;	;reaxys	118515
chebi:90038				monoisobutyl phthalate		222.238	RZJSUWQGFCHNFS-UHFFFAOYSA-N	Isobutyl hydrogen phthalate	Monoisobutyl phthalic acid	Mono-iso-butyl phthalate	C1(=CC=CC=C1C(=O)OCC(C)C)C(=O)O	Phthalic acid, monoisobutyl ester	InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)	2-[(2-methylpropoxy)carbonyl]benzoic acid	C12H14O4	MIBP	2-(Isobutoxycarbonyl)benzoic acid	1,2-Benzenedicarboxylic acid, mono(2-methylpropyl) ester		chebi:132610		cas	30833-53-5;	;hmdb	HMDB02056;	;formula	C12H14O4;	;beilstein	3280781;	;pmid	26251123	25558797	26575634	27079661	26207744	26545148	25938866	26385792	27156842	26036586	27372718	26233661	26947464	26608625	26586408;	;reaxys	3280781
chebi:125058				[(1R,5S)-7-[4-(3-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-pyridin-4-ylmethanone		FMKRRVQASUFWME-AIZNXBIQSA-N	InChI=1S/C24H23N3O/c1-16-3-2-4-20(13-16)17-5-7-18(8-6-17)23-21-14-27(15-22(23)26-21)24(28)19-9-11-25-12-10-19/h2-13,21-23,26H,14-15H2,1H3/t21-,22+,23?	CC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)C5=CC=NC=C5	C24H23N3O	369.460				lincs	LSM-36520;	;formula	C24H23N3O
chebi:99099				2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		YIAMBQQGWRAZTQ-MATKXYFRSA-N	602.746	C33H38N4O5S	InChI=1S/C33H38N4O5S/c1-36-28-11-10-25(17-31(38)35-24-13-14-37(20-24)19-22-6-3-2-4-7-22)42-30(28)21-41-29-12-9-23(16-27(29)33(36)40)34-32(39)18-26-8-5-15-43-26/h2-9,12,15-16,24-25,28,30H,10-11,13-14,17-21H2,1H3,(H,34,39)(H,35,38)/t24-,25-,28-,30+/m1/s1	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6				lincs	LSM-10478;	;formula	C33H38N4O5S
chebi:122075				4-(3,5-dimethyl-1-piperidinyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide		CC1CC(CN(C1)C(=O)CCC(=O)NC2=NN=C(S2)CC(C)C)C	352.497	InChI=1S/C17H28N4O2S/c1-11(2)7-15-19-20-17(24-15)18-14(22)5-6-16(23)21-9-12(3)8-13(4)10-21/h11-13H,5-10H2,1-4H3,(H,18,20,22)	C17H28N4O2S	XZZFZSVOVSMAEA-UHFFFAOYSA-N				lincs	LSM-33518;	;formula	C17H28N4O2S
chebi:68574				indacaterol(1+)		C24H29N2O3	indacaterol cation	CCc1cc2CC(Cc2cc1CC)[NH2+]C[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12	InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/p+1/t22-/m0/s1	5,6-diethyl-N-[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl]indan-2-aminium	393.49870	QZZUEBNBZAPZLX-QFIPXVFZSA-O				formula	C24H29N2O3
chebi:94056				N-(1-cyanocyclohexyl)-2-oxo-1-benzopyran-3-carboxamide		InChI=1S/C17H16N2O3/c18-11-17(8-4-1-5-9-17)19-15(20)13-10-12-6-2-3-7-14(12)22-16(13)21/h2-3,6-7,10H,1,4-5,8-9H2,(H,19,20)	C17H16N2O3	C1CCC(CC1)(C#N)NC(=O)C2=CC3=CC=CC=C3OC2=O	CXNLKZLAQNWXPX-UHFFFAOYSA-N	296.321				lincs	LSM-4656;	;formula	C17H16N2O3
chebi:4318				dantrolene sodium (anhydrous)		InChI=1S/C14H10N4O5.Na/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;/h1-7H,8H2,(H,16,19,20);/q;+1/p-1	Dantrolene sodium anhydrous	dantrolene sodium	336.23480	1-((5-(p-nitrophenyl)furfurylidene)amino)hydantoin sodium	[Na+].[O-][N+](=O)c1ccc(cc1)-c1ccc(C=NN2CC(=O)[N-]C2=O)o1	anhydrous dantrolene sodium	KSRLIXGNPXAZHD-UHFFFAOYSA-M	C14H9N4NaO5	sodium 3-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-2,5-dioxoimidazolidin-1-ide				cas	14663-23-1;	;beilstein	5698800;	;kegg	C07933;	;formula	C14H9N4NaO5
chebi:131214				N-[(2R,3S,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]cyclobutanecarboxamide		C17H28N2O4	MSNHHRRUCLPTHC-ILXRZTDVSA-N	InChI=1S/C17H28N2O4/c20-10-15-14(19-17(22)12-2-1-3-12)7-6-13(23-15)8-16(21)18-9-11-4-5-11/h11-15,20H,1-10H2,(H,18,21)(H,19,22)/t13-,14+,15+/m1/s1	C1CC(C1)C(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCC3CC3	324.416				lincs	LSM-12744;	;formula	C17H28N2O4
chebi:98234				1-[(2S,3R)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea		481.583	C23H32FN3O5S	PETXHQBGDUFNPW-SVMVAKDDSA-N	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@H](CN(C)S(=O)(=O)C2=CC=CC=C2)OC	InChI=1S/C23H32FN3O5S/c1-17(22(32-4)15-26(3)33(30,31)19-10-6-5-7-11-19)14-27(18(2)16-28)23(29)25-21-13-9-8-12-20(21)24/h5-13,17-18,22,28H,14-16H2,1-4H3,(H,25,29)/t17-,18+,22-/m0/s1		chebi:35358		lincs	LSM-9613;	;formula	C23H32FN3O5S
chebi:117231				1-(2-methylphenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)thiourea		C21H23N3S	InChI=1S/C21H23N3S/c1-14-6-2-4-8-18(14)24-21(25)22-13-15-10-11-20-17(12-15)16-7-3-5-9-19(16)23-20/h2,4,6,8,10-12,23H,3,5,7,9,13H2,1H3,(H2,22,24,25)	HGJLHHKDLAESDK-UHFFFAOYSA-N	349.494	CC1=CC=CC=C1NC(=S)NCC2=CC3=C(C=C2)NC4=C3CCCC4				lincs	LSM-28680;	;formula	C21H23N3S
chebi:29439				methaniumyl		tetrahydridocarbon(.1+)	CH4	DEMLYXWOPCFOLG-UHFFFAOYSA-N	methaniumyl	16.04246	CH4(.+)	[CH4](.+)	InChI=1S/CH4/h1H4/q+1	[H][C+]([H])([H])[H]				beilstein	4122974;	;gmelin	48895;	;formula	CH4
chebi:3362				canthaxanthin		InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+	C40H52O2	beta,beta-carotene-4,4'-dione	Carophyll Red	Canthaxanthin	CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C	all-trans-beta-carotene-4,4'-dione	FDSDTBUPSURDBL-DKLMTRRASA-N	Food Orange 8	E 161g	Orobronze	564.83968	4,4'-dioxo-beta-carotene				wikipedia	Canthaxanthin;	;cas	514-78-3;	;kegg	C08583;	;hmdb	HMDB03154;	;formula	C40H52O2;	;lipid_maps_instance	LMPR01070264;	;beilstein	1898520;	;pmid	22451081	22353211	22418926	22334741	22455145	22428120	22366116	24097248;	;knapsack	C00000922;	;reaxys	1898520
chebi:83882				torvanol A(1-)		451.42400	COc1ccc2OC[C@H]([C@H](OS([O-])(=O)=O)c2c1)c1cc(\\C=C\\C(O)=O)cc(OC)c1O	rel-(3R,4S)-3-{5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl}-6-methoxy-3,4-dihydro-2H-chromen-4-yl sulfate	XKGLTSPFQHSIDD-HKYAKFGFSA-M	C20H19O10S	InChI=1S/C20H20O10S/c1-27-12-4-5-16-14(9-12)20(30-31(24,25)26)15(10-29-16)13-7-11(3-6-18(21)22)8-17(28-2)19(13)23/h3-9,15,20,23H,10H2,1-2H3,(H,21,22)(H,24,25,26)/p-1/b6-3+/t15-,20+/m0/s1		chebi:33554		formula	C20H19O10S
chebi:92662				1-(3,4-dihydroxyphenyl)-2-[(4,6-dimethyl-2-pyrimidinyl)thio]ethanone		JQXFBAGVXOGSNK-UHFFFAOYSA-N	C14H14N2O3S	CC1=CC(=NC(=N1)SCC(=O)C2=CC(=C(C=C2)O)O)C	290.339	InChI=1S/C14H14N2O3S/c1-8-5-9(2)16-14(15-8)20-7-13(19)10-3-4-11(17)12(18)6-10/h3-6,17-18H,7H2,1-2H3		chebi:76224		lincs	LSM-2828;	;formula	C14H14N2O3S
chebi:81238				Cinncassiol C2		C20H28O6	InChI=1S/C20H28O6/c1-10(2)12-8-13(21)16(4)9-19(25)17(12,5)15(23)20(26-19)14(22)11(3)6-7-18(16,20)24/h8,10-11,14,22,24-25H,6-7,9H2,1-5H3/t11-,14+,16?,17-,18-,19-,20-/m0/s1	GUZTTZMSRBAQKX-NAWWXDNCSA-N	CC(C)C1=CC(=O)[C@]2(C)C[C@]3(O)O[C@@]4([C@H](O)[C@@H](C)CC[C@]24O)C(=O)[C@]13C	364.43270				kegg	C17642;	;formula	C20H28O6
chebi:97374				LSM-8753		531.644	WYYHNXRAZIWUBG-UETOGOEVSA-N	InChI=1S/C31H37N3O5/c1-21-17-34(22(2)19-35)30(36)28-15-8-7-14-27(28)26-13-6-5-10-23(26)20-39-29(21)18-33(3)31(37)32-24-11-9-12-25(16-24)38-4/h5-16,21-22,29,35H,17-20H2,1-4H3,(H,32,37)/t21-,22+,29-/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@@H](C)CO	C31H37N3O5				lincs	LSM-8753;	;formula	C31H37N3O5
chebi:74471				lysophosphatidylcholine 24:1		LPC(24:1)	LPC 24:1	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	C32H64NO7P	605.4420103	Lyso-PC(24:1)	lysophosphatidylcholine(24:1)		chebi:60479		formula	C32H64NO7P
chebi:132584				phosphatidylcholine O-28:0		C36H74NO7P	GPCho(O-28:0)	PC(O-28:0)	[C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]	Phosphatidylcholine(O-28:0)	255.206	PC O-28:0		chebi:68489		formula	C36H74NO7P
chebi:118030				N-[(2R,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		C1C[C@H]([C@@H](O[C@H]1CCNS(=O)(=O)C2=CC=C(C=C2)F)CO)NC(=O)C3CCOCC3	RRSRGJAXJRQFPD-QRQLOZEOSA-N	444.519	C20H29FN2O6S	InChI=1S/C20H29FN2O6S/c21-15-1-4-17(5-2-15)30(26,27)22-10-7-16-3-6-18(19(13-24)29-16)23-20(25)14-8-11-28-12-9-14/h1-2,4-5,14,16,18-19,22,24H,3,6-13H2,(H,23,25)/t16-,18-,19+/m1/s1				lincs	LSM-29479;	;formula	C20H29FN2O6S
chebi:86544				2-octenoic acid		CWMPPVPFLSZGCY-VOTSOKGWSA-N	InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+	CCCCC\\C=C\\C(O)=O	trans-2-Octenoic acid	(E)-2-octenoic acid	C8H14O2	(2E)-oct-2-enoic acid	trans-alpha-octenoic acid	142.19560		chebi:25413	chebi:59202	chebi:53339	chebi:59554		hmdb	HMDB01568;	;formula	C8H14O2;	;lipid_maps_instance	LMFA01030018;	;cas	1871-67-6;	;reaxys	1721115;	;pmid	25049052	17200891
chebi:5923				Ingenol 3,20-dibenzoate		InChI=1S/C34H36O7/c1-19-17-33-20(2)15-25-26(32(25,3)4)24(28(33)36)16-23(18-40-30(37)21-11-7-5-8-12-21)27(35)34(33,39)29(19)41-31(38)22-13-9-6-10-14-22/h5-14,16-17,20,24-27,29,35,39H,15,18H2,1-4H3/t20-,24+,25-,26+,27-,29+,33+,34+/m1/s1	Ingenol 3,20-dibenzoate	C34H36O7	C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(COC(=O)c4ccccc4)[C@@H](O)[C@]4(O)[C@@H](OC(=O)c5ccccc5)C(C)=C[C@@]14C3=O)C2(C)C	556.647	GIMKEHNOTHXONN-NXBFFCPZSA-N		chebi:36054		cas	59086-90-7;	;kegg	C09113;	;knapsack	C00003440;	;formula	C34H36O7
chebi:115209				1-(3,5-dimethyl-4-isoxazolyl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		UPIUFFQPNYDCFX-SAHWJRBASA-N	CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@@H]1C)C)OC)C	501.619	C26H39N5O5	InChI=1S/C26H39N5O5/c1-8-11-31-13-16(2)23(34-7)14-30(6)25(32)21-10-9-20(12-22(21)35-15-17(31)3)27-26(33)28-24-18(4)29-36-19(24)5/h9-10,12,16-17,23H,8,11,13-15H2,1-7H3,(H2,27,28,33)/t16-,17+,23-/m1/s1		chebi:24995		lincs	LSM-26668;	;formula	C26H39N5O5
chebi:20305				4-acetylcytidine		CC(=O)C1(N)NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	287.26930	C11H17N3O6	BCZUPRDAAVVBSO-MJXNYTJMSA-N	InChI=1S/C11H17N3O6/c1-5(16)11(12)2-3-14(10(19)13-11)9-8(18)7(17)6(4-15)20-9/h2-3,6-9,15,17-18H,4,12H2,1H3,(H,13,19)/t6-,7-,8-,9-,11?/m1/s1		chebi:23524		formula	C11H17N3O6
chebi:62712				Man-1-2-Ins-1-P-Cer(t18:0/2-OH-26:0)		C56H110NO18P	mannose-inositol-P-ceramide-C	MIPC-C	1116.44230	InChI=1S/C56H110NO18P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(60)55(69)57-41(45(61)42(59)37-35-33-31-29-27-16-14-12-10-8-6-4-2)40-72-76(70,71)75-54-51(67)49(65)48(64)50(66)53(54)74-56-52(68)47(63)46(62)44(39-58)73-56/h41-54,56,58-68H,3-40H2,1-2H3,(H,57,69)(H,70,71)/t41-,42?,43?,44+,45-,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1	MIPC-3	(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate	OLOYCUZQMOZKED-WTDNOUQUSA-N	CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC	1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadecyl hydrogen phosphate]		chebi:65000		formula	C56H110NO18P
chebi:88131				(2R)-2-[(1R)-1-hydroxy-18-\{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl\}octadecyl]hexacosanoic acid		VMDMJBCINRGMES-ADZVEYNVSA-N	InChI=1S/C79H154O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-31-35-39-43-51-57-63-69-77(79(81)82)78(80)70-64-58-52-44-40-36-32-28-30-34-38-42-48-54-60-66-74-72-76(74)68-62-56-50-46-45-49-55-61-67-75-71-73(75)65-59-53-47-41-37-33-29-26-20-18-16-14-12-10-8-6-4-2/h73-78,80H,3-72H2,1-2H3,(H,81,82)/t73?,74?,75?,76?,77-,78-/m1/s1	1152.069	(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid	C79 alpha-mycolic acid (C53/C26)	C79 alpha-mycolic acid (l=18, m=10, n=17, p=23)	C79H154O3	C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCC		chebi:24654	chebi:25438		pmid	97292;	;formula	C79H154O3
chebi:94359				(2R,5R)-2-(6-amino-2-fluoro-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol		285.232	C1=NC2=C(N1[C@H]3C(C([C@H](O3)CO)O)O)N=C(N=C2N)F	InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5?,6?,9-/m1/s1	HBUBKKRHXORPQB-VKJDSPIKSA-N	C10H12FN5O4		chebi:26394		lincs	LSM-5023;	;formula	C10H12FN5O4
chebi:78337				methyl isothiocyanate		isothiocyanatomethane	Methyl mustard	CN=C=S	LGDSHSYDSCRFAB-UHFFFAOYSA-N	Methyl mustard oil	C2H3NS	InChI=1S/C2H3NS/c1-3-2-4/h1H3	73.11700				wikipedia	Methyl_isothiocyanate;	;kegg	C18587;	;hmdb	HMDB34106;	;formula	C2H3NS;	;cas	556-61-6;	;pmid	20521729	24370859	24216433	21780282;	;reaxys	605319
chebi:62682				inositol phosphomannosylinositol phosphoceramide		C22H39NO24P2R2	763.48490	mannosyl(inositol)2 phosphorylceramide	M(IP)2C	O[C@H]([*])[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O	mannose-(inositol-P)2-ceramide	manosyl diinositol phosphorylceramide		chebi:26057		formula	C22H39NO24P2R2
chebi:57438				(3Z)-phycoerythrobilin(2-)		CNEWLWMGPFUJPG-SEJZCTRTSA-L	(3Z)-phycoerythrobilin	(3Z)-8,12-bis(2-carboxylatoethyl)-18-ethenyl-3-ethylidene-2,7,13,17-tetramethyl-2,3,15,16-tetrahydrobiline-1,19(21H,24H)-dione	C33H36N4O6	C\\C=C1C(C)C(=O)NC\\1=C/C1=N/C(=C\\c2[nH]c(CC3NC(=O)C(C=C)=C3C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C	InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7-,27-14-,29-15-	584.66210		chebi:28965		formula	C33H36N4O6
chebi:98549				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide		C25H39N3O5	COC1=CC=C(C=C1)CN2C[C@@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)NCCN4CCCC4)O	InChI=1S/C25H39N3O5/c1-31-21-6-4-19(5-7-21)15-28-16-20(29)17-32-18-24-23(28)9-8-22(33-24)14-25(30)26-10-13-27-11-2-3-12-27/h4-7,20,22-24,29H,2-3,8-18H2,1H3,(H,26,30)/t20-,22+,23+,24-/m0/s1	461.595	JSQZMBUYZHIIMM-RBVMOCNTSA-N				lincs	LSM-9928;	;formula	C25H39N3O5
chebi:95413				1-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea		C28H35F3N4O4	InChI=1S/C28H35F3N4O4/c1-17-13-35(18(2)16-36)26(37)22-5-4-6-23(25(22)39-24(17)15-34(3)14-19-7-8-19)33-27(38)32-21-11-9-20(10-12-21)28(29,30)31/h4-6,9-12,17-19,24,36H,7-8,13-16H2,1-3H3,(H2,32,33,38)/t17-,18-,24+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	548.598	DGVXOYJWIGFWKL-GGUMNFRJSA-N				lincs	LSM-6792;	;formula	C28H35F3N4O4
chebi:27662		chebi:3046	chebi:22738		benzquinamide		404.49996	Benzchinamid	benzquinamidum	benzquinamida	Emete-Con	CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O	2-(acetoxy)-N,N-diethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizine-3-carboxamide	C22H32N2O5	2-(acetyloxy)-N,N-diethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizine-3-carboxamide	JSZILQVIPPROJI-UHFFFAOYSA-N	benzquinamide	InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3	3-(diethylcarbamoyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl acetate	BZQ	benzochinamide		chebi:29347		wikipedia	Benzquinamide;	;beilstein	502385;	;kegg	D00243;	;formula	C22H32N2O5;	;cas	63-12-7;	;drugbank	DB00767
chebi:107897				N-(1,3-benzothiazol-2-yl)-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide		435.522	InChI=1S/C22H17N3O3S2/c26-21(24-22-23-18-9-2-4-11-20(18)29-22)16-7-5-8-17(14-16)30(27,28)25-13-12-15-6-1-3-10-19(15)25/h1-11,14H,12-13H2,(H,23,24,26)	C22H17N3O3S2	C1CN(C2=CC=CC=C21)S(=O)(=O)C3=CC=CC(=C3)C(=O)NC4=NC5=CC=CC=C5S4	RIJJJSYFNVSOLS-UHFFFAOYSA-N		chebi:35358		lincs	LSM-19274;	;formula	C22H17N3O3S2
chebi:120055				2-[[2-[[4-(2-furanylmethyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide		C1CC2=C(C1)SC(=C2C(=O)N)NC(=O)CSC3=NN=C(N3CC4=CC=CO4)CC5=CC=CC=C5	LAVBGWSTOQSBDM-UHFFFAOYSA-N	C24H23N5O3S2	InChI=1S/C24H23N5O3S2/c25-22(31)21-17-9-4-10-18(17)34-23(21)26-20(30)14-33-24-28-27-19(12-15-6-2-1-3-7-15)29(24)13-16-8-5-11-32-16/h1-3,5-8,11H,4,9-10,12-14H2,(H2,25,31)(H,26,30)	493.604				lincs	LSM-31498;	;formula	C24H23N5O3S2
chebi:15941		chebi:11420	chebi:11423	chebi:19311	chebi:877		2,3-dihydroxy-2,3-dihydrobenzoic acid		5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid	InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)	156.13602	OC1C=CC=C(C1O)C(O)=O	INCSWYKICIYAHB-UHFFFAOYSA-N	C7H8O4		chebi:23468	chebi:79020		formula	C7H8O4
chebi:103773				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		HHORGFBYQNPTJA-AJWNWGNMSA-N	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCCC5=CC=CC=C5	InChI=1S/C30H30F3N3O5/c31-30(32,33)19-6-8-20(9-7-19)35-29(39)36-21-10-11-25-23(14-21)24-15-22(40-26(17-37)28(24)41-25)16-27(38)34-13-12-18-4-2-1-3-5-18/h1-11,14,22,24,26,28,37H,12-13,15-17H2,(H,34,38)(H2,35,36,39)/t22-,24-,26-,28+/m0/s1	569.573	C30H30F3N3O5				lincs	LSM-15117;	;formula	C30H30F3N3O5
chebi:30464				tellurate		tellurate	tetraoxotellurate(2-)	TeO4(2-)	O4Te	XHGGEBRKUWZHEK-UHFFFAOYSA-L	191.59760	[TeO4](2-)	[O-][Te]([O-])(=O)=O	tetraoxidotellurate(2-)	tetraoxotellurate(VI)	InChI=1S/H2O4Te/c1-5(2,3)4/h(H2,1,2,3,4)/p-2				gmelin	100877;	;formula	O4Te
chebi:113946				N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide		C27H32N4O5S	InChI=1S/C27H32N4O5S/c1-19-15-31(20(2)17-32)37(34,35)26-10-9-22(23-13-28-18-29-14-23)12-24(26)36-25(19)16-30(3)27(33)11-21-7-5-4-6-8-21/h4-10,12-14,18-20,25,32H,11,15-17H2,1-3H3/t19-,20+,25+/m0/s1	LQAOJDLPUWWIJF-WZOHSFFVSA-N	524.634	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@H](C)CO				lincs	LSM-25378;	;formula	C27H32N4O5S
chebi:112968				N-[3-(cyclohexylthio)propyl]-1-[(4-methyl-5-thieno[3,2-b]pyrrolyl)-oxomethyl]-3-piperidinecarboxamide		447.660	InChI=1S/C23H33N3O2S2/c1-25-19-10-14-30-21(19)15-20(25)23(28)26-12-5-7-17(16-26)22(27)24-11-6-13-29-18-8-3-2-4-9-18/h10,14-15,17-18H,2-9,11-13,16H2,1H3,(H,24,27)	CN1C2=C(C=C1C(=O)N3CCCC(C3)C(=O)NCCCSC4CCCCC4)SC=C2	YAQLJXYAOXJXGI-UHFFFAOYSA-N	C23H33N3O2S2				lincs	LSM-24378;	;formula	C23H33N3O2S2
chebi:27382		chebi:26950	chebi:9541		2-thienylacetonitrile		C6H5NS	N#CCc1cccs1	InChI=1S/C6H5NS/c7-4-3-6-2-1-5-8-6/h1-2,5H,3H2	2-(Cyanomethyl)thiophene	Thiophene-2-acetonitrile	thiophen-2-yl-acetonitrile	2-thienylacetonitrile	2-cyanomethylthiophene	2-Thiopheneacetonitrile	CLSHQIDDCJTHAJ-UHFFFAOYSA-N	123.17600		chebi:18379		cas	20893-30-5;	;kegg	C03311;	;reaxys	106960;	;formula	C6H5NS
chebi:120642				N-[(2-methylphenyl)methylideneamino]-4-thiadiazolecarboxamide		InChI=1S/C11H10N4OS/c1-8-4-2-3-5-9(8)6-12-14-11(16)10-7-17-15-13-10/h2-7H,1H3,(H,14,16)	C11H10N4OS	DCHJBOSLQRMIFB-UHFFFAOYSA-N	CC1=CC=CC=C1C=NNC(=O)C2=CSN=N2	246.290				lincs	LSM-32084;	;formula	C11H10N4OS
chebi:2923				Aurantinidin		C15H11O6	Aurantinidin	Oc1ccc(cc1)-c1[o+]c2cc(O)c(O)c(O)c2cc1O	287.245	InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-11(18)5-9-12(21-15)6-10(17)14(20)13(9)19/h1-6H,(H4-,16,17,18,19,20)/p+1	VGONRPRFJVEJKB-UHFFFAOYSA-O				cas	25041-66-1;	;kegg	C08575;	;knapsack	C00006613;	;formula	C15H11O6
chebi:1014				2-Aminoadenosine		C10H14N6O4	ZDTFMPXQUSBYRL-UUOKFMHZSA-N	InChI=1S/C10H14N6O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H4,11,12,14,15)/t3-,5-,6-,9-/m1/s1	2-Aminoadenosine	282.256	Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1		chebi:26394		cas	2096-10-8;	;kegg	C00939;	;formula	C10H14N6O4
chebi:94534				2-methyl-4-(4-methyl-1-piperazinyl)-5H-thieno[3,2-c][1,5]benzodiazepine		C17H20N4S	InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3	WXPNDRBBWZMPQG-UHFFFAOYSA-N	312.434	CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C				lincs	LSM-5359;	;formula	C17H20N4S
chebi:94428				3,4,5-trimethoxy-N-(3-piperidinyl)benzamide		YSIITVVESCNIPR-UHFFFAOYSA-N	294.347	COC1=CC(=CC(=C1OC)OC)C(=O)NC2CCCNC2	InChI=1S/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18)	C15H22N2O4		chebi:22702		lincs	LSM-5125;	;formula	C15H22N2O4
chebi:84976				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/22:1)		1892.16776	GD1-d18:1/22:1	C88H154N4O39	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O		chebi:36542		formula	C88H154N4O39
chebi:49826		chebi:29225	chebi:49825		periodate		190.90207	tetraoxidoiodate(1-)	InChI=1S/HIO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1	KHIWWQKSHDUIBK-UHFFFAOYSA-M	[O-]I(=O)(=O)=O	[IO4](-)	IO4	tetraoxoiodate(VII)	periodate	tetraoxoiodate(1-)	PERIODATE	IO4(-)				cas	15056-35-6;	;pdbechem	PEJ;	;gmelin	2025;	;molbase	1637;	;formula	IO4	190.90207
chebi:4681				dofetilide		C19H27N3O5S2	441.56500	N-(4-{2-[methyl(2-{4-[(methylsulfonyl)amino]phenoxy}ethyl)amino]ethyl}phenyl)methanesulfonamide	dofetilide	CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1	dofetilida	beta-((p-Methanesulfonamidophenethyl)methylamino)methanesulfono-p-phenetidide	InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3	IXTMWRCNAAVVAI-UHFFFAOYSA-N	dofetilidum	Dofetilide	Tikosyn		chebi:35358	chebi:35618		wikipedia	Dofetilide;	;lincs	LSM-5925;	;kegg	D00647	C07751;	;formula	C19H27N3O5S2;	;drugbank	DB00204;	;cas	115256-11-6;	;patent	US4959366	EP245997;	;reaxys	3572833;	;pmid	11326815	25626340	25620152
chebi:92382				5-(2,5-dichlorophenyl)-N-(2,6-dimethoxyphenyl)-2-furancarboxamide		COC1=C(C(=CC=C1)OC)NC(=O)C2=CC=C(O2)C3=C(C=CC(=C3)Cl)Cl	XXKNTBJVHXIPJC-UHFFFAOYSA-N	C19H15Cl2NO4	InChI=1S/C19H15Cl2NO4/c1-24-15-4-3-5-16(25-2)18(15)22-19(23)17-9-8-14(26-17)12-10-11(20)6-7-13(12)21/h3-10H,1-2H3,(H,22,23)	392.233				lincs	LSM-2469;	;formula	C19H15Cl2NO4
chebi:115448				N-tert-butyl-1-phenyl-4-pyrazolo[3,4-d]pyrimidinamine		XZUAMWUIKKNSDI-UHFFFAOYSA-N	267.330	C15H17N5	InChI=1S/C15H17N5/c1-15(2,3)19-13-12-9-18-20(14(12)17-10-16-13)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,16,17,19)	CC(C)(C)NC1=NC=NC2=C1C=NN2C3=CC=CC=C3				lincs	LSM-26905;	;formula	C15H17N5
chebi:69667				Ligraminol E		362.41680	COc1cc(C[C@H](CO)Oc2ccc(CCCO)cc2OC)ccc1O	C20H26O6	InChI=1S/C20H26O6/c1-24-19-12-15(5-7-17(19)23)10-16(13-22)26-18-8-6-14(4-3-9-21)11-20(18)25-2/h5-8,11-12,16,21-23H,3-4,9-10,13H2,1-2H3/t16-/m1/s1	UAGBDLXEDIGWJU-MRXNPFEDSA-N				pmid	21936523;	;formula	C20H26O6
chebi:84107				1-O-all-trans-4-oxoretinoyl-beta-glucuronic acid		InChI=1S/C26H34O9/c1-14(9-10-17-16(3)18(27)11-12-26(17,4)5)7-6-8-15(2)13-19(28)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-10,13,20-23,25,29-31H,11-12H2,1-5H3,(H,32,33)/b8-6+,10-9+,14-7+,15-13+/t20-,21-,22+,23-,25+/m0/s1	O(15)-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]-4-oxoretinoic acid	490.54280	C26H34O9	C\\C(\\C=C\\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(/C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	SIKFAVWPHMSCBL-QKLNHPSXSA-N		chebi:84105		reaxys	7523383;	;formula	C26H34O9
chebi:46743		chebi:10465	chebi:23280		(1S,2S)-DDT-2,3-dihydrodiol		(1S,2S)-3-chloro-6-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]cyclohexa-3,5-diene-1,2-diol	C14H11Cl5O2	O[C@H]1[C@@H](O)C(=CC=C1Cl)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl	cis-2,3-Dihydrodiol DDT	388.49944	cis-2,3-Dihydrodiol 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane	GSABQSGIWIDCHM-LWNNLKQOSA-N	InChI=1S/C14H11Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11-13,20-21H/t11?,12-,13+/m0/s1		chebi:46744		um-bbd_compid	c0419;	;kegg	C06649;	;formula	C14H11Cl5O2	388.49944
chebi:93173				N-[2-[2-(phenylmethyl)-1H-indol-3-yl]ethyl]acetamide		CC(=O)NCCC1=C(NC2=CC=CC=C21)CC3=CC=CC=C3	292.376	WVVXBPKOIZGVNS-UHFFFAOYSA-N	C19H20N2O	InChI=1S/C19H20N2O/c1-14(22)20-12-11-17-16-9-5-6-10-18(16)21-19(17)13-15-7-3-2-4-8-15/h2-10,21H,11-13H2,1H3,(H,20,22)		chebi:22160		lincs	LSM-3490;	;formula	C19H20N2O
chebi:27507		chebi:10407	chebi:22808		beta-D-mannoside		beta-D-Mannoside	179.148	beta-D-mannosides	C6H11O6R				kegg	C02478;	;formula	C6H11O6R
chebi:79420				2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile		316.78400	Clc1ccc(cc1)C(\\C#N)=C(\\c1ccccc1)c1ccccn1	DTMPHIBDOAJNRF-ZZEZOPTASA-N	C20H13ClN2	InChI=1S/C20H13ClN2/c21-17-11-9-15(10-12-17)18(14-22)20(16-6-2-1-3-7-16)19-8-4-5-13-23-19/h1-13H/b20-18-				cas	94546-56-2;	;kegg	C14893;	;formula	C20H13ClN2
chebi:30331				hexacyanocobaltate(3-)		215.03784	C6CoN6	hexacyanidocobaltate(3-)	InChI=1S/6CN.Co/c6*1-2;/q;;;;;;-3	N#C[Co-3](C#N)(C#N)(C#N)(C#N)C#N	Hexacyanocobaltate (III)	[Co(CN)6](3-)	hexacyanidocobaltate(III)	XRIMEDLCLFPULZ-UHFFFAOYSA-N				cas	17632-85-8;	;gmelin	3971;	;molbase	109;	;formula	C6CoN6
chebi:130063				1-[(1R)-2-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-1-propanone		497.609	HARLTPKAQNPILR-QFIPXVFZSA-N	CCC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)S(=O)(=O)C5=CC=CC=C5	C26H31N3O5S	InChI=1S/C26H31N3O5S/c1-3-23(31)28-13-11-26(12-14-28)17-29(35(32,33)19-7-5-4-6-8-19)22(16-30)25-24(26)20-10-9-18(34-2)15-21(20)27-25/h4-10,15,22,27,30H,3,11-14,16-17H2,1-2H3/t22-/m0/s1				lincs	LSM-41614;	;formula	C26H31N3O5S
chebi:127216				cyclobutyl-[(1R)-1-(hydroxymethyl)-7-methoxy-1'-methylsulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		GSHVRPGKGLBQJS-KRWDZBQOSA-N	InChI=1S/C21H27N3O5S/c1-29-14-6-7-15-16(8-14)22-19-17(9-25)24(20(26)13-4-3-5-13)12-21(18(15)19)10-23(11-21)30(2,27)28/h6-8,13,17,22,25H,3-5,9-12H2,1-2H3/t17-/m0/s1	C21H27N3O5S	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)S(=O)(=O)C)C(=O)C5CCC5)CO	433.523				lincs	LSM-38776;	;formula	C21H27N3O5S
chebi:106525				N-[(4R,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C28H38N4O5	InChI=1S/C28H38N4O5/c1-19-15-32(26(33)17-30(3)4)20(2)18-37-24-13-12-22(29-27(34)21-10-8-7-9-11-21)14-23(24)28(35)31(5)16-25(19)36-6/h7-14,19-20,25H,15-18H2,1-6H3,(H,29,34)/t19-,20+,25-/m0/s1	510.626	OXVANDDYVOZFBN-DFIYOIEZSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C		chebi:24995		lincs	LSM-17883;	;formula	C28H38N4O5
chebi:124186				4-[[[(2S,3R)-9-[[(4-fluoroanilino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid		C32H37FN4O6	InChI=1S/C32H37FN4O6/c1-20-16-37(21(2)19-38)30(39)15-24-14-27(35-32(42)34-26-10-8-25(33)9-11-26)12-13-28(24)43-29(20)18-36(3)17-22-4-6-23(7-5-22)31(40)41/h4-14,20-21,29,38H,15-19H2,1-3H3,(H,40,41)(H2,34,35,42)/t20-,21-,29-/m1/s1	592.659	KTBFUFCVUDUHMK-GVNDJSPXSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO				lincs	LSM-35628;	;formula	C32H37FN4O6
chebi:118901				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propyl-1-triazolyl)ethyl]-3-oxanyl]cyclohexanecarboxamide		GHLUFTIHFDMMKJ-CEXWTWQISA-N	C20H34N4O3	InChI=1S/C20H34N4O3/c1-2-6-16-13-24(23-22-16)12-11-17-9-10-18(19(14-25)27-17)21-20(26)15-7-4-3-5-8-15/h13,15,17-19,25H,2-12,14H2,1H3,(H,21,26)/t17-,18+,19-/m1/s1	CCCC1=CN(N=N1)CC[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3CCCCC3	378.510				lincs	LSM-30350;	;formula	C20H34N4O3
chebi:98775				N-[(1S,3R,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		509.502	MRHMXTIRULDPKA-HUZKPYMCSA-N	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC5=C(C=CC(=C5)F)F	C27H25F2N3O5	InChI=1S/C27H25F2N3O5/c28-17-3-5-22(29)16(8-17)13-31-25(34)11-19-10-21-20-9-18(32-27(35)15-2-1-7-30-12-15)4-6-23(20)37-26(21)24(14-33)36-19/h1-9,12,19,21,24,26,33H,10-11,13-14H2,(H,31,34)(H,32,35)/t19-,21-,24+,26+/m1/s1				lincs	LSM-10154;	;formula	C27H25F2N3O5
chebi:88182				methyl 1-methyl-5-oxo-L-prolinate		C7H11NO3	InChI=1S/C7H11NO3/c1-8-5(7(10)11-2)3-4-6(8)9/h5H,3-4H2,1-2H3/t5-/m0/s1	157.167	ABAOXDQXQHQRFA-YFKPBYRVSA-N	[C@H]1(CCC(N1C)=O)C(=O)OC	methyl 1-methyl-5-oxo-L-prolinate		chebi:46874		reaxys	4293102;	;formula	C7H11NO3
chebi:110685				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		454.563	InChI=1S/C25H34N4O4/c1-17-13-29(14-21-8-6-7-11-26-21)18(2)16-33-23-10-9-20(27-19(3)30)12-22(23)25(31)28(4)15-24(17)32-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,27,30)/t17-,18+,24+/m1/s1	C25H34N4O4	NNNVUZWVJCJNJO-YTZAWJCFSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3		chebi:24995		lincs	LSM-22130;	;formula	C25H34N4O4
chebi:120969				N-[2-(3-methylphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide		InChI=1S/C12H14N4O2/c1-9-3-2-4-10(7-9)18-6-5-13-12(17)11-14-8-15-16-11/h2-4,7-8H,5-6H2,1H3,(H,13,17)(H,14,15,16)	C12H14N4O2	246.266	CC1=CC(=CC=C1)OCCNC(=O)C2=NC=NN2	NRBQTYGTSXZAJI-UHFFFAOYSA-N		chebi:35618		lincs	LSM-32412;	;formula	C12H14N4O2
chebi:92721				2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]acetic acid acetyloxymethyl ester		764.685	CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)C1=CC=CC=C1OCCOC2=CC=CC=C2N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C	C34H40N2O18	InChI=1S/C34H40N2O18/c1-23(37)47-19-51-31(41)15-35(16-32(42)52-20-48-24(2)38)27-9-5-7-11-29(27)45-13-14-46-30-12-8-6-10-28(30)36(17-33(43)53-21-49-25(3)39)18-34(44)54-22-50-26(4)40/h5-12H,13-22H2,1-4H3	YJIYWYAMZFVECX-UHFFFAOYSA-N		chebi:46874		lincs	LSM-2908;	;formula	C34H40N2O18
chebi:126237		chebi:665397		enprofylline		3-Propyl-3,7-dihydro-purine-2,6-dione	3,7-dihydro-3-propyl-1H-purine-2,6-dione	enprofilina	InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)	CCCn1c2nc[nH]c2c(=O)[nH]c1=O	194.19060	Enprofylline	3-propyl-3,7-dihydro-1H-purine-2,6-dione	SIQPXVQCUCHWDI-UHFFFAOYSA-N	enprofylline	3-propylxanthine	3-n-propylxanthine	enprofyllinum	C8H10N4O2				beilstein	4189165;	;drugbank	DB00824;	;kegg	D04006;	;formula	C8H10N4O2;	;cas	41078-02-8
chebi:120543				4-methoxy-N-(5-methyl-3-isoxazolyl)benzamide		NCSMCVZNYCCOGI-UHFFFAOYSA-N	232.236	CC1=CC(=NO1)NC(=O)C2=CC=C(C=C2)OC	C12H12N2O3	InChI=1S/C12H12N2O3/c1-8-7-11(14-17-8)13-12(15)9-3-5-10(16-2)6-4-9/h3-7H,1-2H3,(H,13,14,15)		chebi:22702		lincs	LSM-31986;	;formula	C12H12N2O3
chebi:80789				Acutumine		COC1=CC(=O)[C@]2([C@@H](Cl)C[C@]34N(C)CC[C@]23CC(=O)C(OC)=C4OC)[C@@H]1O	FSXRARBVZZKCGJ-FMAJMWNWSA-N	InChI=1S/C19H24ClNO6/c1-21-6-5-17-8-10(22)14(26-3)16(27-4)18(17,21)9-12(20)19(17)13(23)7-11(25-2)15(19)24/h7,12,15,24H,5-6,8-9H2,1-4H3/t12-,15+,17+,18+,19+/m0/s1	397.85000	C19H24ClNO6				cas	17088-50-5;	;kegg	C16910;	;formula	C19H24ClNO6
chebi:123770				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		595.689	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	LDEMJBAJJXLTPL-PKIAKLFDSA-N	C34H37N5O5	InChI=1S/C34H37N5O5/c1-22-19-39(23(2)21-40)32(41)18-26-17-27(36-33(42)25-13-15-35-16-14-25)11-12-30(26)44-31(22)20-38(3)34(43)37-29-10-6-8-24-7-4-5-9-28(24)29/h4-17,22-23,31,40H,18-21H2,1-3H3,(H,36,42)(H,37,43)/t22-,23-,31+/m1/s1				lincs	LSM-35212;	;formula	C34H37N5O5
chebi:100968				LSM-12341		503.634	InChI=1S/C30H37N3O4/c1-19-15-33(20(2)17-34)30(36)28-27(24-11-7-8-12-25(24)32(28)4)23-10-6-5-9-22(23)18-37-26(19)16-31(3)29(35)21-13-14-21/h5-12,19-21,26,34H,13-18H2,1-4H3/t19-,20-,26+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4CC4)C5=CC=CC=C5N2C)[C@H](C)CO	C30H37N3O4	YAQCSVWFCUIVLJ-KYTVRQNUSA-N		chebi:46867		lincs	LSM-12341;	;formula	C30H37N3O4
chebi:114006				(2S,3R)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(3-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		490.638	C29H38N4O3	InChI=1S/C29H38N4O3/c1-21-17-33(22(2)20-34)29(35)26-14-24(12-11-23-8-5-4-6-9-23)16-31-28(26)36-27(21)19-32(3)18-25-10-7-13-30-15-25/h7,10,13-16,21-23,27,34H,4-6,8-9,17-20H2,1-3H3/t21-,22-,27-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO	NDPUBMYQFYUKKS-VHFRWLAGSA-N		chebi:35618		lincs	LSM-25438;	;formula	C29H38N4O3
chebi:83398				ametoctradin		GGKQIOFASHYUJZ-UHFFFAOYSA-N	275.39250	InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3	C15H25N5	BAS-650F	5-ethyl-6-octyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine	CCCCCCCCc1c(CC)nc2ncnn2c1N				pesticides	ametoctradin;	;formula	C15H25N5;	;cas	865318-97-4;	;patent	WO2011108759;	;pmid	24176337;	;reaxys	12394099
chebi:64855				N-carbamoyl-L-cysteine		(2R)-2-(carbamoylamino)-3-sulfanylpropanoic acid	InChI=1S/C4H8N2O3S/c5-4(9)6-2(1-10)3(7)8/h2,10H,1H2,(H,7,8)(H3,5,6,9)/t2-/m0/s1	APFSAMXTZRYBKF-REOHCLBHSA-N	L-NCC	164.18300	NC(=O)N[C@@H](CS)C(O)=O	L-Cysteine-N-carbamide	N-carbamoyl-L-cysteine	N-(Aminocarbonyl)cysteine	C4H8N2O3S				cas	24583-23-1;	;patent	US5696164	US4272517;	;pmid	22350333;	;formula	C4H8N2O3S;	;reaxys	13349895
chebi:110496				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(3-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C25H29N3O5	451.516	MRXIFVFTBXIAKP-XOQZDTPSSA-N	InChI=1S/C25H29N3O5/c29-14-22-25-20(10-18(32-22)11-23(30)27-13-16-2-1-7-26-12-16)19-9-17(5-6-21(19)33-25)28-24(31)8-15-3-4-15/h1-2,5-7,9,12,15,18,20,22,25,29H,3-4,8,10-11,13-14H2,(H,27,30)(H,28,31)/t18-,20+,22+,25-/m1/s1	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CN=CC=C5				lincs	LSM-21943;	;formula	C25H29N3O5
chebi:48152				tetrasiloxane		tetrasiloxane	InChI=1S/H10O3Si4/c4-1-6-3-7-2-5/h6-7H2,4-5H3	H10O3Si4	170.41960	RSNQKPMXXVDJFG-UHFFFAOYSA-N	[H][Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])[H]		chebi:48139		gmelin	1317688;	;formula	H10O3Si4
chebi:101609				2-[(3R,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester		InChI=1S/C12H21NO5/c1-16-12(15)4-9-2-3-10-11(18-9)7-17-6-8(14)5-13-10/h8-11,13-14H,2-7H2,1H3/t8-,9-,10+,11-/m1/s1	259.299	C12H21NO5	COC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2)O	FKMAUGDURCCEJG-CHWFTXMASA-N				lincs	LSM-12972;	;formula	C12H21NO5
chebi:66777				Propindilactone L		[H][C@@]1(O[C@]23[C@H](C[C@]4(O)C[C@]56OC(=O)[C@H](O)[C@@]5([H])OC(C)(C)[C@]6([H])CC[C@@]4([H])[C@@]2(C)[C@@H](O)C[C@]3([H])[C@@H]1C)OC(C)=O)[C@@]1([H])OC(=O)[C@@]2(C)O[C@@]12[H]	606.65800	QNXUDBSKPLAINI-WBURZMOZSA-N	InChI=1S/C31H42O12/c1-12-14-9-17(33)27(5)16-8-7-15-26(3,4)41-22-19(34)24(35)43-30(15,22)11-29(16,37)10-18(38-13(2)32)31(14,27)40-20(12)21-23-28(6,42-23)25(36)39-21/h12,14-23,33-34,37H,7-11H2,1-6H3/t12-,14+,15-,16-,17-,18-,19+,20-,21+,22+,23-,27-,28-,29-,30+,31+/m0/s1	C31H42O12		chebi:37668		formula	C31H42O12
chebi:84233				triethylene glycol monomethyl ether		Methoxytriglycol	2-[2-(2-methoxyethoxy)ethoxy]ethanol	3,6,9-Trioxa-1-decanol	Methoxytriethylene glycol	InChI=1S/C7H16O4/c1-9-4-5-11-7-6-10-3-2-8/h8H,2-7H2,1H3	Methyl triethylene glycol	Triethylene glycolmonomethyl ether	164.19950	C7H16O4	Methyltrioxitol	JLGLQAWTXXGVEM-UHFFFAOYSA-N	COCCOCCOCCO		chebi:46792		cas	112-35-6;	;reaxys	1700198;	;formula	C7H16O4;	;pmid	25518943	25203598
chebi:75090				trans-10-pentadecenoic acid		APXSAEQXOXTDAM-AATRIKPKSA-N	(10E)-pentadec-10-enoic acid	10E-pentadecenoic acid	240.38160	C15:1 n-5 trans	C15H28O2	trans-tetradec-11-enoic acid	InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h5-6H,2-4,7-14H2,1H3,(H,16,17)/b6-5+	CCCC\\C=C\\CCCCCCCCC(O)=O	15:1 n-5 trans		chebi:75087		formula	C15H28O2
chebi:129752				[(1R)-7-methoxy-2,9-dimethyl-1'-thiophen-2-ylsulfonyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		InChI=1S/C21H25N3O4S2/c1-22-11-21(12-24(13-21)30(26,27)18-5-4-8-29-18)19-15-7-6-14(28-3)9-16(15)23(2)20(19)17(22)10-25/h4-9,17,25H,10-13H2,1-3H3/t17-/m0/s1	447.574	C21H25N3O4S2	CN1CC2(CN(C2)S(=O)(=O)C3=CC=CS3)C4=C([C@@H]1CO)N(C5=C4C=CC(=C5)OC)C	HMRHVJMZJNBTAN-KRWDZBQOSA-N				lincs	LSM-41303;	;formula	C21H25N3O4S2
chebi:46415				deaminohydroxyvaline		118.13110	InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m1/s1	C5H10O3	NGEWQZIDQIYUNV-SCSAIBSYSA-N	(R)-2-hydroxyisovaleric acid	(2R)-2-hydroxy-3-methylbutanoic acid	2-hydroxy-3-methylbutyric acid	CC(C)[C@@H](O)C(O)=O		chebi:60645		pdbechem	VAD;	;pmid	20153737	21060933;	;formula	C5H10O3;	;reaxys	1721139
chebi:132926				2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion		GPE(16:0)	2-palmitoyl-sn-glycero-3-phosphoethanolamine zwitterion	InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1	453.551	GPE(16:0/0:0)	lysophosphatidylethanolamine zwitterion (0:0/16:0)	2-azaniumylethyl (2R)-2-(hexadecanoyloxy)-3-hydroxypropyl phosphate	PE(16:0)	C21H44NO7P	P(OC[C@@H](CO)OC(CCCCCCCCCCCCCCC)=O)(=O)(OCC[NH3+])[O-]	PE(16:0/0:0)	CKPBBEOJHAPPBT-HXUWFJFHSA-N	2-palmitoyl-GPE	alliin anoin	phosphatidylethanolamine zwitterion (0:0/16:0)	2-palmitoyl-GPE (16:0)		chebi:65213	chebi:72384		formula	C21H44NO7P
chebi:128500				(1S)-1-(hydroxymethyl)-7-methoxy-1'-[1-oxo-2-(3-pyridinyl)ethyl]-N-propyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		477.556	InChI=1S/C26H31N5O4/c1-3-8-28-25(34)31-16-26(14-30(15-26)22(33)10-17-5-4-9-27-12-17)23-19-7-6-18(35-2)11-20(19)29-24(23)21(31)13-32/h4-7,9,11-12,21,29,32H,3,8,10,13-16H2,1-2H3,(H,28,34)/t21-/m1/s1	DPDWIGHHXKQASU-OAQYLSRUSA-N	C26H31N5O4	CCCNC(=O)N1CC2(CN(C2)C(=O)CC3=CN=CC=C3)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC				lincs	LSM-40054;	;formula	C26H31N5O4
chebi:44642				2'-O-methyluridine 5'-monophosphate		2'-O-methyl-UMP	CO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O	2'-O-methyluridine 5'-(dihydrogen phosphate)	InChI=1S/C10H15N2O9P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)12-3-2-6(13)11-10(12)15/h2-3,5,7-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1	FHMMECZNEPGJSJ-ZOQUXTDFSA-N	C10H15N2O9P	338.20790		chebi:27232		pdbechem	OMU;	;reaxys	845663;	;formula	C10H15N2O9P
chebi:8354				pralidoxime		JBKPUQTUERUYQE-UHFFFAOYSA-O	2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium	Pralidoximum	InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1	137.15924	Pralidoxime	C[n+]1ccccc1\\C=N\\O	pralidoxime	C7H9N2O				wikipedia	Pralidoxime;	;beilstein	1526531;	;lincs	LSM-5708;	;kegg	C07400;	;hmdb	HMDB14871;	;formula	C7H9N2O;	;cas	6735-59-7;	;drugbank	DB00733;	;reaxys	1526531;	;pmid	24625936
chebi:124224				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		C24H31Cl2N3O5S	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	544.493	NAVYBLYKXLXMDF-LNPFQXMTSA-N	InChI=1S/C24H31Cl2N3O5S/c1-15-11-29(16(2)14-30)24(31)19-10-18(27-35(4,32)33)6-8-22(19)34-23(15)13-28(3)12-17-5-7-20(25)21(26)9-17/h5-10,15-16,23,27,30H,11-14H2,1-4H3/t15-,16-,23+/m1/s1		chebi:35358		lincs	LSM-35666;	;formula	C24H31Cl2N3O5S
chebi:88298				FR171456		[C@]123C(C[C@@H]([C@@]([C@@]1(C(C[C@]4([C@]2([C@@H](C[C@]5([C@]4(CC[C@@]5([C@@H](CCC(C(C)C)=C)C)[H])[H])C)O)C3)O)=O)[H])(C)C(O)=O)O)=O	C30H44O7	3beta,8alpha,11alpha-trihydroxy-4-methyl-1,6-dioxo-9beta,19-cyclo-5alpha-ergost-24(28)-ene-4alpha-carboxylic acid	516.667	JAHGNOXPMXOEJS-BSPLYONXSA-N	(3beta,4alpha,5alpha,8alpha,9beta,11alpha)-3,8,11-trihydroxy-4-methyl-1,6-dioxo-9,19-cycloergost-24(28)-ene-4-carboxylic acid	InChI=1S/C30H44O7/c1-15(2)16(3)7-8-17(4)18-9-10-20-26(18,5)13-23(34)29-14-28(29)22(33)11-21(32)27(6,25(35)36)24(28)19(31)12-30(20,29)37/h15,17-18,20-21,23-24,32,34,37H,3,7-14H2,1-2,4-6H3,(H,35,36)/t17-,18-,20-,21+,23-,24+,26-,27-,28+,29+,30+/m1/s1		chebi:36883	chebi:36836		pmid	15217189	26456460	15217190;	;formula	C30H44O7
chebi:101993				(3R,6aS,8R,10aS)-3-hydroxy-N-(2-methoxyphenyl)-8-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		COC1=CC=CC=C1NC(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)NCCC4=CC=NC=C4)O	InChI=1S/C26H34N4O6/c1-34-23-5-3-2-4-21(23)29-26(33)30-15-19(31)16-35-17-24-22(30)7-6-20(36-24)14-25(32)28-13-10-18-8-11-27-12-9-18/h2-5,8-9,11-12,19-20,22,24,31H,6-7,10,13-17H2,1H3,(H,28,32)(H,29,33)/t19-,20-,22+,24-/m1/s1	YKBSBMDVZJDWJN-ZBJYJBBSSA-N	C26H34N4O6	498.572				lincs	LSM-13354;	;formula	C26H34N4O6
chebi:30242				fluoridooxygen(.)		34.99780	[O]F	InChI=1S/FO/c1-2	oxygen monofluoride	fluoridooxygen(.)	FXOFAYKVTOLJTJ-UHFFFAOYSA-N	oxygen fluoride	FO	OF(.)				cas	12061-70-0;	;gmelin	535;	;formula	FO
chebi:40021				[4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC ACID		[H]OC(=O)C([H])([H])c1c([H])c(I)c(Oc2c([H])c([H])c(O[H])c(I)c2[H])c(I)c1[H]	UOWZUVNAGUAEQC-UHFFFAOYSA-N	InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)	C14H9I3O4	621.93227	[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid	[4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC ACID		chebi:35618		pdbechem	4HY;	;lincs	LSM-5706;	;formula	C14H9I3O4
chebi:103253				LSM-14597		InChI=1S/C23H26ClN3O5S/c1-3-6-14-9-10-19-20-16(12-26(19)23(14)30)17(13-28)21(27(20)33(2,31)32)22(29)25-11-15-7-4-5-8-18(15)24/h3-10,16-17,20-21,28H,11-13H2,1-2H3,(H,25,29)/t16-,17-,20+,21-/m1/s1	C23H26ClN3O5S	491.990	CC=CC1=CC=C2[C@@H]3[C@H](CN2C1=O)[C@H]([C@@H](N3S(=O)(=O)C)C(=O)NCC4=CC=CC=C4Cl)CO	GLXDGGACPBJUPS-SGLNWRHMSA-N		chebi:22475		lincs	LSM-14597;	;formula	C23H26ClN3O5S
chebi:102034				N-[(2R,4aS,12aS)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-cyanobenzamide		582.604	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)C#N)CC(=O)NCC5=CC6=C(C=C5)OCO6	InChI=1S/C32H30N4O7/c1-36-25-9-8-23(14-30(37)34-16-20-4-10-27-28(12-20)42-18-41-27)43-29(25)17-40-26-11-7-22(13-24(26)32(36)39)35-31(38)21-5-2-19(15-33)3-6-21/h2-7,10-13,23,25,29H,8-9,14,16-18H2,1H3,(H,34,37)(H,35,38)/t23-,25+,29-/m1/s1	XHIYWAJDGXOPCH-OBZNHSRCSA-N	C32H30N4O7				lincs	LSM-13394;	;formula	C32H30N4O7
chebi:74167				N-tetracosanoyl-C17-sphingosine		OWQPALVMZWREMV-PUYNVXOJSA-N	N-tetracosanoylheptadecasphing-4-enine	N-[(2S,3R,4E)-1,3-dihydroxyheptadec-4-en-2-yl]tetracosanamide	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCCCC	N-tetracosanoyl-heptadecasphingosine	N-tetracosanoylheptadecasphingosine	636.08670	C41H81NO3	N-tetracosanoyl-C17-sphing-4-enine	InChI=1S/C41H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h34,36,39-40,43-44H,3-33,35,37-38H2,1-2H3,(H,42,45)/b36-34+/t39-,40+/m0/s1	Cer(d17:1/24:0)		chebi:17761	chebi:84445		formula	C41H81NO3
chebi:29678				sodium arsenite		sodium meta-arsenite	129.91020	[Na+].[O-][As]=O	Sodium arsenite	InChI=1S/AsHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1	PTLRDCMBXHILCL-UHFFFAOYSA-M	(NaAsO2)n	Sodium dioxoarsenate	AsNaO2	Na(+)n-(-As(O(-))O-)-n	NaAsO2	sodium metaarsenite	catena-poly[(oxidoarsenate-mu-oxido)]sodium				wikipedia	Sodium_arsenite;	;kegg	C11906;	;formula	AsNaO2;	;cas	7784-46-5;	;metacyc	CPD0-1496;	;pmid	17070520	23194016	20423156	24004876	23694735	9580875	19131511	24100277	24519527	9649501	20598115;	;reaxys	14201303	16472677
chebi:116853				5-(3,4-dimethoxyphenyl)-N-[1-[(2-methylphenyl)methyl]-4-pyrazolyl]-3-isoxazolecarboxamide		InChI=1S/C23H22N4O4/c1-15-6-4-5-7-17(15)13-27-14-18(12-24-27)25-23(28)19-11-21(31-26-19)16-8-9-20(29-2)22(10-16)30-3/h4-12,14H,13H2,1-3H3,(H,25,28)	C23H22N4O4	418.446	DXCMUDWXIWURQG-UHFFFAOYSA-N	CC1=CC=CC=C1CN2C=C(C=N2)NC(=O)C3=NOC(=C3)C4=CC(=C(C=C4)OC)OC		chebi:51681		lincs	LSM-28303;	;formula	C23H22N4O4
chebi:104308				(4S,7R,8R)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C30H37ClN6O6	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C	CNFQIZJMIVHXMW-ZENTWMBTSA-N	InChI=1S/C30H37ClN6O6/c1-17-14-37(30(40)34-27-19(3)35-43-20(27)4)18(2)16-42-25-12-11-23(13-24(25)28(38)36(5)15-26(17)41-6)33-29(39)32-22-9-7-21(31)8-10-22/h7-13,17-18,26H,14-16H2,1-6H3,(H,34,40)(H2,32,33,39)/t17-,18+,26+/m1/s1	613.105		chebi:24995		lincs	LSM-15673;	;formula	C30H37ClN6O6
chebi:50886				tin disulfide		tin(4+) sulfide	S=[Sn]=S	tin disulfide	ALRFTTOJSPMYSY-UHFFFAOYSA-N	tin disulphide	stannic sulfide	182.84200	S2Sn	InChI=1S/2S.Sn	tin(IV) sulfide				cas	1315-01-1;	;gmelin	9381;	;formula	S2Sn
chebi:118110				2-[(2S,3S,6S)-3-[[anilino(oxo)methyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridinylmethyl)acetamide		396.440	UTHIGKUIGCKQQD-CEXWTWQISA-N	C1=CC=C(C=C1)NC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC=CC=N3	C21H24N4O4	InChI=1S/C21H24N4O4/c26-14-19-18(25-21(28)24-15-6-2-1-3-7-15)10-9-17(29-19)12-20(27)23-13-16-8-4-5-11-22-16/h1-11,17-19,26H,12-14H2,(H,23,27)(H2,24,25,28)/t17-,18+,19-/m1/s1				lincs	LSM-29559;	;formula	C21H24N4O4
chebi:29710				alpha-Arbutin		alpha-Arbutin	272.252	OC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	BJRNKVDFDLYUGJ-ZIQFBCGOSA-N	InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12+/m1/s1	C12H16O7				kegg	C12079;	;formula	C12H16O7
chebi:71086				N-octadecanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		FKBAMJBPAPYZJW-YIOVPGRKSA-N	InChI=1S/C41H81NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-23-26-29-36(45)42-33(31-50-41-40(49)39(48)38(47)35(30-43)51-41)37(46)34(44)28-25-22-19-17-16-18-21-24-27-32(2)3/h32-35,37-41,43-44,46-49H,4-31H2,1-3H3,(H,42,45)/t33-,34+,35+,37-,38+,39-,40+,41+/m0/s1	1-O-beta-D-glucosyl-4-hydroxy-15-methyl-N-octadecanoylhexadecasphinganine	732.08310	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	C41H81NO9		chebi:70814		formula	C41H81NO9
chebi:126863				(1R)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(4-oxanylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		SWNIBGLAQHWJOK-DEOSSOPVSA-N	InChI=1S/C28H33FN4O4/c1-36-21-5-6-22-23(12-21)31-26-24(14-34)33(27(35)30-20-4-2-3-19(29)11-20)17-28(25(22)26)15-32(16-28)13-18-7-9-37-10-8-18/h2-6,11-12,18,24,31,34H,7-10,13-17H2,1H3,(H,30,35)/t24-/m0/s1	C28H33FN4O4	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)CC5CCOCC5)C(=O)NC6=CC(=CC=C6)F)CO	508.585				lincs	LSM-38426;	;formula	C28H33FN4O4
chebi:119526				3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		C24H33N3O5S	475.603	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C24H33N3O5S/c1-16-14-27(17(2)15-28)33(30,31)23-10-9-19(12-21(23)32-22(16)13-25-3)18-7-6-8-20(11-18)24(29)26(4)5/h6-12,16-17,22,25,28H,13-15H2,1-5H3/t16-,17+,22-/m1/s1	BXSLUDILSQPBHO-HYFFOGBASA-N		chebi:22702		lincs	LSM-30973;	;formula	C24H33N3O5S
chebi:122236				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		C23H28N2O7S	476.545	C1C[C@H]([C@H](O[C@@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	PWRMKQUARCEQEU-NNMXDRDESA-N	InChI=1S/C23H28N2O7S/c26-13-22-19(25-23(27)17-6-9-20-21(12-17)31-15-30-20)8-7-18(32-22)10-11-24-33(28,29)14-16-4-2-1-3-5-16/h1-6,9,12,18-19,22,24,26H,7-8,10-11,13-15H2,(H,25,27)/t18-,19+,22+/m0/s1				lincs	LSM-33679;	;formula	C23H28N2O7S
chebi:106823				N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C24H41N3O6S	HNAHSZOZZNPVNF-XWQURZDVSA-N	InChI=1S/C24H41N3O6S/c1-17-14-27(18(2)16-28)24(29)21-13-20(25-34(6,30)31)10-11-22(21)33-19(3)9-7-8-12-32-23(17)15-26(4)5/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18-,19+,23-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C	499.666		chebi:24995		lincs	LSM-18178;	;formula	C24H41N3O6S
chebi:129843				(1R,2aR,8bR)-2-[cyclopentyl(oxo)methyl]-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		CC(C)NC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C3CCCC3)CO)C4=CC=CC=C41	InChI=1S/C21H29N3O3/c1-13(2)22-21(27)23-11-17-19(15-9-5-6-10-16(15)23)18(12-25)24(17)20(26)14-7-3-4-8-14/h5-6,9-10,13-14,17-19,25H,3-4,7-8,11-12H2,1-2H3,(H,22,27)/t17-,18-,19+/m0/s1	371.474	C21H29N3O3	JXCIZYZKUTYCFB-GBESFXJTSA-N				lincs	LSM-41394;	;formula	C21H29N3O3
chebi:130337				1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C34H48N4O7/c1-22-17-38(23(2)20-39)33(40)28-15-26(35-34(41)36-27-11-13-30-31(16-27)44-21-43-30)10-12-29(28)45-24(3)7-5-6-14-42-32(22)19-37(4)18-25-8-9-25/h10-13,15-16,22-25,32,39H,5-9,14,17-21H2,1-4H3,(H2,35,36,41)/t22-,23+,24-,32+/m1/s1	624.769	C34H48N4O7	HYEFXMLKRFQNEN-KSUBRIHNSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)CC5CC5		chebi:24995		lincs	LSM-41886;	;formula	C34H48N4O7
chebi:128957				(1S,2aR,8bR)-4-benzoyl-N-(2-chlorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		C1[C@H]2[C@H]([C@H](N2C(=O)NC3=CC=CC=C3Cl)CO)C4=CC=CC=C4N1C(=O)C5=CC=CC=C5	447.914	SIBKUGQEZAGQEJ-YTFSRNRJSA-N	InChI=1S/C25H22ClN3O3/c26-18-11-5-6-12-19(18)27-25(32)29-21-14-28(24(31)16-8-2-1-3-9-16)20-13-7-4-10-17(20)23(21)22(29)15-30/h1-13,21-23,30H,14-15H2,(H,27,32)/t21-,22+,23+/m0/s1	C25H22ClN3O3				lincs	LSM-40509;	;formula	C25H22ClN3O3
chebi:127919				(2S)-2-[(4R,5R)-8-(1-cyclohexenyl)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		422.583	InChI=1S/C22H34N2O4S/c1-16-13-24(17(2)15-25)29(26,27)22-11-10-19(18-8-6-5-7-9-18)12-20(22)28-21(16)14-23(3)4/h8,10-12,16-17,21,25H,5-7,9,13-15H2,1-4H3/t16-,17+,21+/m1/s1	GXGOFMFIUNYHNH-WWMYMODYSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C)[C@@H](C)CO	C22H34N2O4S		chebi:35618		lincs	LSM-39475;	;formula	C22H34N2O4S
chebi:21100				D-altrarate(1-)		InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-1/t1-,2+,3-,4-/m0/s1	[H+].O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@H](O)C([O-])=O	209.13086	D-talarate	hydrogen D-altrarate	DSLZVSRJTYRBFB-YCAKELIYSA-M	C6H9O8		chebi:35389		formula	C6H9O8
chebi:29709				Zn-Bacterio-chlorophyll a		RIRRBPQKSNZHKW-AGGZHOMASA-M	952.597	C55H74N4O6Zn	CC[C@@H]1[C@@H](C)C2=C/c3c(C(C)=O)c(C)c4\\C=C5/N=C([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]5C)C5=c6c(C(=O)[C@@H]5C(=O)OC)c(C)c(=CC1=N\\2)n6[Zn]n34	InChI=1S/C55H75N4O6.Zn/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1	Zinc bacteriochlorophyll a	Zn-Bacterio-chlorophyll a				kegg	C11851;	;formula	C55H74N4O6Zn
chebi:81763				fludioxonil		4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile	MUJOIMFVNIBMKC-UHFFFAOYSA-N	InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H	C1=CC=C2C(=C1C3=CNC=C3C#N)OC(O2)(F)F	C12H6F2N2O2	248.185		chebi:18379		pesticides	fludioxonil;	;kegg	C18462;	;formula	C12H6F2N2O2;	;cas	131341-86-1;	;reaxys	8393936;	;pmid	23436777	24598029	24635026	23052036	23799251	24423402	23256745
chebi:107302				N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-5-methyl-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide		512.628	CC1=C(C2=NSN=C2C=C1)S(=O)(=O)N(CC3=CC=CS3)CC4=CC5=C(C=CC(=C5)OC)NC4=O	QJSLRPRLHYKHKP-UHFFFAOYSA-N	C23H20N4O4S3	InChI=1S/C23H20N4O4S3/c1-14-5-7-20-21(26-33-25-20)22(14)34(29,30)27(13-18-4-3-9-32-18)12-16-10-15-11-17(31-2)6-8-19(15)24-23(16)28/h3-11H,12-13H2,1-2H3,(H,24,28)				lincs	LSM-18656;	;formula	C23H20N4O4S3
chebi:120957				LSM-32400		278.312	CN1C2=C(C=N1)C3=NC(=NN3C=N2)CCC4=CC=CC=C4	PBABZDHXDUJKLR-UHFFFAOYSA-N	InChI=1S/C15H14N6/c1-20-14-12(9-17-20)15-18-13(19-21(15)10-16-14)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3	C15H14N6				lincs	LSM-32400;	;formula	C15H14N6
chebi:112117				N-[(4S,7R,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		AQYOFVQGYZLVTG-FUMQJTLXSA-N	471.565	InChI=1S/C26H34FN3O4/c1-17-13-30(14-20-7-6-8-21(27)11-20)18(2)16-34-24-10-9-22(28-19(3)31)12-23(24)26(32)29(4)15-25(17)33-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)/t17-,18+,25-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC(=CC=C3)F	C26H34FN3O4		chebi:24995		lincs	LSM-23529;	;formula	C26H34FN3O4
chebi:117775				N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C31H51N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h15-16,18,22-25,29,35H,7-14,17,19-21H2,1-6H3/t22-,23+,24-,29-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3	545.755	C31H51N3O5	QUSLWNNTNFDPAB-CDLOMYRSSA-N		chebi:24995		lincs	LSM-29224;	;formula	C31H51N3O5
chebi:91655				5-hydroxy-3-(4-hydroxyphenyl)-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one		C21H20O10	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O	InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2	432.378	ZCOLJUOHXJRHDI-UHFFFAOYSA-N		chebi:2440		lincs	LSM-1490;	;formula	C21H20O10
chebi:83802				methoxysuccinyl-Ala-Ala-Pro-Ala chloromethyl ketone		MeOSuc-AAPA-CMK	Methoxysuccinyl-alanyl-alanyl-prolyl-alanine chloromethyl ketone	MeOSuc-Ala-Ala-Pro-Ala-CH2Cl	COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)CCl	InChI=1S/C20H31ClN4O7/c1-11(15(26)10-21)23-19(30)14-6-5-9-25(14)20(31)13(3)24-18(29)12(2)22-16(27)7-8-17(28)32-4/h11-14H,5-10H2,1-4H3,(H,22,27)(H,23,30)(H,24,29)/t11-,12-,13-,14-/m0/s1	C20H31ClN4O7	UIYRKMRXXFXSTH-XUXIUFHCSA-N	N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(2S)-4-chloro-3-oxobutan-2-yl]-L-prolinamide	MeOSuc-Ala-Ala-Pro-Ala-CMK	MSACK	474.93600	Elastase inhibitor II		chebi:51841	chebi:47923	chebi:25248		cas	111682-13-4;	;pmid	11742890	2911584	1894649;	;formula	C20H31ClN4O7;	;reaxys	18355293
chebi:21372				L-phenylalanine thiazolecarboxylic acid		L-phenylalanine thiazolecarboxylic acid	(R)-2-(1-amino-2-phenylethyl)-4-thiazolecarboxylic acid		chebi:48652		formula	
chebi:126414				LSM-37979		InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20+,21+,22+/m1/s1	C25H35N3O6	KKWAEGUSNQIREC-GKADJBRLSA-N	C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC	473.563		chebi:24995		lincs	LSM-37979;	;formula	C25H35N3O6
chebi:3284				CPT-11 carboxylate form		CCc1c2Cn3c(cc(c(CO)c3=O)[C@@](O)(CC)C([O-])=O)-c2nc2ccc(OC(=O)N3CCC(CC3)N3CCCCC3)cc12	CPT-11 carboxylate form	C33H39N4O7	InChI=1S/C33H40N4O7/c1-3-22-23-16-21(44-32(42)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26(25(19-38)30(37)39)33(43,4-2)31(40)41/h8-9,16-17,20,38,43H,3-7,10-15,18-19H2,1-2H3,(H,40,41)/p-1/t33-/m0/s1	603.687	DCYPPLWVDXGNOW-XIFFEERXSA-M				kegg	C11365;	;formula	C33H39N4O7
chebi:18285		chebi:11073	chebi:2153	chebi:18802		(S)-stylopine		Stylopine	UXYJCYXWJGAKQY-HNNXBMFYSA-N	l-Tetrahydrocoptisine	[H][C@@]12Cc3ccc4OCOc4c3CN1CCc1cc3OCOc3cc21	(S)-stylopine	(S)-Stylopine	C19H17NO4	InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m0/s1	6,7,12b,13e-Tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizine	6,7,12b,13e-tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizine	323.34262	(12bS)-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[4',5':7,8]isoquino[3,2-a]isoquinoline				kegg	C05175;	;formula	C19H17NO4;	;cas	84-39-9;	;pmid	22029392;	;knapsack	C00026095;	;reaxys	96606
chebi:99620				(4S,7S,8S)-14-[[cyclopropyl(oxo)methyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		474.594	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	CYXOTKWKLUXHGN-PNLZDCPESA-N	C25H38N4O5	InChI=1S/C25H38N4O5/c1-15(2)26-25(32)29-12-16(3)22(33-6)13-28(5)24(31)20-11-19(27-23(30)18-7-8-18)9-10-21(20)34-14-17(29)4/h9-11,15-18,22H,7-8,12-14H2,1-6H3,(H,26,32)(H,27,30)/t16-,17-,22+/m0/s1		chebi:24995		lincs	LSM-10999;	;formula	C25H38N4O5
chebi:77079				(3R)-hydroxyhexadecanedioyl-CoA(5-)		InChI=1S/C37H64N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-25,30-32,36,45,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/p-5/t24-,25-,30-,31-,32+,36-/m1/s1	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCC([O-])=O	1046.88800	C37H59N7O20P3S	(3R)-hydroxyhexadecanedioyl-coenzyme A(5-)	QNUDSTASHBDCFR-BCGNJVCZSA-I	(3R)-OH-C16:0-DCA-CoA(5-)	(3R)-hydroxyhexadecanedioyl-CoA	R-3-hydroxyhexadecanedioyl-CoA(5-)	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3R)-15-carboxylato-3-hydroxypentadecananoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}				formula	C37H59N7O20P3S
chebi:51040				minaprine hydrochloride		GNUCGROXDZMCJI-UHFFFAOYSA-N	Minaprine HCl	C17H22N4O.2HCl	C17H24Cl2N4O	371.30422	InChI=1S/C17H22N4O.2ClH/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21;;/h2-6,13H,7-12H2,1H3,(H,18,20);2*1H	[H+].[H+].[Cl-].[Cl-].Cc1cc(nnc1NCCN1CCOCC1)-c1ccccc1	3-(2-Morpholinoethylamino)-4-methyl-6-phenylpyridazine dihydrochloride	4-methyl-N-(2-morpholin-4-ylethyl)-6-phenylpyridazin-3-amine dihydrochloride	4-(2-((4-Methyl-6-phenyl-3-pyridazinyl)amino)ethyl)morpholine dihydrochloride	Minaprine dihydrochloride	N-(4-Methyl-6-phenyl-3-pyridazinyl)-4-morpholineethanamine dihydrochloride				beilstein	6024029;	;drugbank	DB00805;	;kegg	D05040;	;formula	C17H24Cl2N4O	C17H22N4O.2HCl;	;cas	25953-17-7
chebi:28885		chebi:612	chebi:39632	chebi:22936		butan-1-ol		1-Butanol	LRHPLDYGYMQRHN-UHFFFAOYSA-N	CCCCO	butan-1-ol	BuOH	n-butan-1-ol	n-butyl alcohol	n-Butanol	n-Butylalkohol	propyl carbinol	1-BUTANOL	74.12160	1-hydroxybutane	C4H10O	InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3	1-butyl alcohol		chebi:50584	chebi:15734		wikipedia	N-Butanol;	;pdbechem	1BO;	;kegg	C06142	D03200;	;formula	C4H10O;	;beilstein	969148;	;metacyc	BUTANOL;	;pmid	23980702	7096503;	;cas	71-36-3;	;hmdb	HMDB04327;	;gmelin	25753;	;drugbank	DB02145;	;reaxys	969148
chebi:85548				9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA(4-)		C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C43H66N7O19P3S/c1-23(26-8-9-27-28-7-6-24-18-25(51)10-12-42(24,5)43(28,57)14-13-41(26,27)4)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h18,21-23,26-29,32-34,38,53-54,57H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-4/t23-,26+,27-,28-,29+,32+,33+,34-,38+,41+,42-,43+/m0/s1	9alpha-hydroxy-3-oxo-23,24-bisnor-chol-4-en-22-oyl-CoA	1105.97600	C43H62N7O19P3S	BTANWBCJTFWTDB-ISEMAQJJSA-J		chebi:131622		pmid	21987574;	;formula	C43H62N7O19P3S
chebi:15592		chebi:11843	chebi:20094	chebi:11760		3-isopropylmalate(2-)		RNQHMTFBUSSBJQ-UHFFFAOYSA-L	174.15130	2-hydroxy-3-(propan-2-yl)butanedioate	C7H10O5	InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/p-2	2-hydroxy-3-isopropylsuccinate	CC(C)C(C(O)C([O-])=O)C([O-])=O		chebi:28965		formula	C7H10O5
chebi:106928				4-chloro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		582.154	C28H40ClN3O6S	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CNC	WPSSTONNMATWEF-FGCFSOHPSA-N	InChI=1S/C28H40ClN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20+,21-,27-/m1/s1		chebi:24995		lincs	LSM-18282;	;formula	C28H40ClN3O6S
chebi:127888				(6S,7S,8R)-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C25H28FN3O4/c26-20-3-1-2-19(12-20)17-4-6-18(7-5-17)25-21-13-28(15-24(32)29(21)22(25)16-30)23(31)14-27-8-10-33-11-9-27/h1-7,12,21-22,25,30H,8-11,13-16H2/t21-,22+,25+/m1/s1	C25H28FN3O4	RQPOLBJBOCWUQJ-SLSDLSHTSA-N	453.507	C1COCCN1CC(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F				lincs	LSM-39444;	;formula	C25H28FN3O4
chebi:120289				2-[(2R,5S,6R)-5-[[anilino(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetic acid		C1C[C@@H]([C@@H](O[C@H]1CC(=O)O)CO)NC(=O)NC2=CC=CC=C2	308.330	InChI=1S/C15H20N2O5/c18-9-13-12(7-6-11(22-13)8-14(19)20)17-15(21)16-10-4-2-1-3-5-10/h1-5,11-13,18H,6-9H2,(H,19,20)(H2,16,17,21)/t11-,12+,13+/m1/s1	BUQXSKBONOCLOA-AGIUHOORSA-N	C15H20N2O5				lincs	LSM-31732;	;formula	C15H20N2O5
chebi:92399				8-phenyl-2-(1-piperazinyl)-1-benzopyran-4-one		306.359	NGAGMBNBKCDCDJ-UHFFFAOYSA-N	C19H18N2O2	C1CN(CCN1)C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4	InChI=1S/C19H18N2O2/c22-17-13-18(21-11-9-20-10-12-21)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13,20H,9-12H2				lincs	LSM-2497;	;formula	C19H18N2O2
chebi:118890				2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide		InChI=1S/C22H31F3N4O4/c23-22(24,25)15-3-5-16(6-4-15)27-21(32)28-18-8-7-17(33-19(18)14-30)13-20(31)26-9-12-29-10-1-2-11-29/h3-6,17-19,30H,1-2,7-14H2,(H,26,31)(H2,27,28,32)/t17-,18+,19+/m1/s1	C22H31F3N4O4	C1CCN(C1)CCNC(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	SLCLMSLRMDGYCU-QYZOEREBSA-N	472.502				lincs	LSM-30339;	;formula	C22H31F3N4O4
chebi:114081				N-[[(4R,5R)-8-(3-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-pyridinecarboxamide		C28H30N4O5S	VWUCQBGGJOIZNN-KYTVRQNUSA-N	InChI=1S/C28H30N4O5S/c1-19-16-32(20(2)18-33)38(35,36)27-8-7-24(23-6-4-5-21(13-23)15-29)14-25(27)37-26(19)17-31(3)28(34)22-9-11-30-12-10-22/h4-14,19-20,26,33H,16-18H2,1-3H3/t19-,20-,26+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)C(=O)C4=CC=NC=C4)[C@H](C)CO	534.629		chebi:25529		lincs	LSM-25513;	;formula	C28H30N4O5S
chebi:120255				2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		InChI=1S/C24H31N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-11,16,18,20,22,28H,12-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18-,20-,22-/m1/s1	C24H31N3O5	441.521	BCMJULRZXHZHRC-QWJIHBKKSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3OC				lincs	LSM-31698;	;formula	C24H31N3O5
chebi:109308				N-[[5-(3-bromophenyl)-2-furanyl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide		373.204	InChI=1S/C16H13BrN4O2/c1-10-7-14(20-19-10)16(22)21-18-9-13-5-6-15(23-13)11-3-2-4-12(17)8-11/h2-9H,1H3,(H,19,20)(H,21,22)	C16H13BrN4O2	RTVJLIRTEZUTGU-UHFFFAOYSA-N	CC1=CC(=NN1)C(=O)NN=CC2=CC=C(O2)C3=CC(=CC=C3)Br				lincs	LSM-20706;	;formula	C16H13BrN4O2
chebi:99052				1-[(2S,3S,6R)-6-[2-(4-cyclopropyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2,5-difluorophenyl)urea		C20H25F2N5O3	InChI=1S/C20H25F2N5O3/c21-13-3-5-15(22)17(9-13)24-20(29)23-16-6-4-14(30-19(16)11-28)7-8-27-10-18(25-26-27)12-1-2-12/h3,5,9-10,12,14,16,19,28H,1-2,4,6-8,11H2,(H2,23,24,29)/t14-,16+,19-/m1/s1	HBSXUOUHADHDTK-SIXWZSSISA-N	421.442	C1C[C@@H]([C@H](O[C@H]1CCN2C=C(N=N2)C3CC3)CO)NC(=O)NC4=C(C=CC(=C4)F)F				lincs	LSM-10431;	;formula	C20H25F2N5O3
chebi:17738		chebi:21749	chebi:12515		N-methyl-2-oxoglutaramate		5-(methylamino)-2,5-dioxopentanoate	MOIJYNHJLPUMNX-UHFFFAOYSA-M	C6H8NO4	158.13206	InChI=1S/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)/p-1	CNC(=O)CCC(=O)C([O-])=O		chebi:35179		formula	C6H8NO4
chebi:87740				(S)-warfarin sodium		sodium 2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate	InChI=1S/C19H16O4.Na/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1/t15-;/m0./s1	KYITYFHKDODNCQ-RSAXXLAASA-M	330.310	C19H15NaO4	[Na+].C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)[O-]				formula	C19H15NaO4
chebi:81194				2-epi-Streptamine		N[C@H]1[C@@H](O)[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O	178.18640	C6H14N2O4	ANLMVXSIPASBFL-MBWODLHSSA-N	InChI=1S/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/t1-,2+,3+,4+,5-,6-				kegg	C17574;	;formula	C6H14N2O4
chebi:71738				phosphatidylethanolamine 38:5 zwitterion		766.0392	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PE 38:5	phosphatidylethanolamine(38:5)	C43H76NO8P	PE(38:5)		chebi:64612		formula	C43H76NO8P
chebi:53276				poly(styrene)		poly(1-phenylethane-1,2-diyl)	Styrofoam	poly(1-phenylethylene)	Styrene polymer	Polystyrene	polystyrene	PS	(C8H8)n	Styrene, homopolymer	Vinylbenzene polymer	Ethenylbenzene homopolymer				beilstein	10060429	8193596	10778366	8611125;	;cas	9003-53-6;	;kegg	C19506;	;gmelin	185038;	;formula	(C8H8)n
chebi:131202				LSM-11622		InChI=1S/C30H37N5O5S/c1-20-14-35(21(2)17-36)30(37)29-28(24-12-8-9-13-25(24)34(29)5)23-11-7-6-10-22(23)18-40-26(20)15-33(4)41(38,39)27-16-32(3)19-31-27/h6-13,16,19-21,26,36H,14-15,17-18H2,1-5H3/t20-,21-,26+/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)C5=CC=CC=C5N2C)[C@@H](C)CO	C30H37N5O5S	NRKUZRFIJSCRHL-ISJBWFOZSA-N	579.713		chebi:46867		lincs	LSM-11622;	;formula	C30H37N5O5S
chebi:85981				L-homocarnosine		N-(4-aminobutanoyl)-(S)-histidine	CCLQKVKJOGVQLU-QMMMGPOBSA-N	240.25900	(2S)-homocarnosine	(S)-homocarnosine	C10H16N4O3	InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1	homocarnosine	N-(4-aminobutyryl)-L-histidine	N(alpha)-(4-aminobutyryl)-L-histidine	gamma-aminobutyryl-L-His	N-(4-aminobutanoyl)-L-histidine	NCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O		chebi:48927	chebi:28050	chebi:84076		kegg	C00884;	;hmdb	HMDB00745;	;formula	C10H16N4O3;	;cas	3650-73-5;	;metacyc	CPD-12185;	;pmid	16341596	4653133	1266573;	;reaxys	24662
chebi:80892				Picrasin E		InChI=1S/C22H30O7/c1-10-6-13(26-5)19(24)20(3)12(10)7-14-21(4)18(20)17-16(27-9-28-17)11(2)22(21,25)8-15(23)29-14/h6,10-12,14,16-18,25H,7-9H2,1-5H3/t10-,11+,12+,14-,16+,17-,18-,20+,21-,22-/m1/s1	COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@@H](C)[C@@H]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@@]34C	406.46940	MPKJVOULXZBGDT-ATNJLCLCSA-N	C22H30O7				cas	33204-38-5;	;kegg	C17052;	;formula	C22H30O7
chebi:118625				N-[(2S,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(1-piperidinyl)propanamide		C22H35N3O5S	InChI=1S/C22H35N3O5S/c26-17-21-20(24-22(27)12-16-25-14-5-2-6-15-25)10-9-18(30-21)11-13-23-31(28,29)19-7-3-1-4-8-19/h1,3-4,7-8,18,20-21,23,26H,2,5-6,9-17H2,(H,24,27)/t18-,20-,21+/m0/s1	C1CCN(CC1)CCC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3	453.597	GOYHAEMMGZTJNJ-SESVDKBCSA-N				lincs	LSM-30074;	;formula	C22H35N3O5S
chebi:111002				4,4,4-trifluoro-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CNC	QBUCHBBMZJBUJI-ZQAYVECASA-N	C26H40F3N3O5	531.609	InChI=1S/C26H40F3N3O5/c1-17-15-32(18(2)16-33)25(35)21-13-20(31-24(34)10-11-26(27,28)29)8-9-22(21)37-19(3)7-5-6-12-36-23(17)14-30-4/h8-9,13,17-19,23,30,33H,5-7,10-12,14-16H2,1-4H3,(H,31,34)/t17-,18-,19-,23+/m1/s1		chebi:24995		lincs	LSM-22446;	;formula	C26H40F3N3O5
chebi:117893				4-(dimethylamino)-N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		548.759	C30H52N4O5	FCDOAUZTELHSSL-KVOKEACQSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	InChI=1S/C30H52N4O5/c1-22-19-34(23(2)21-35)30(37)26-18-25(32(6)7)14-15-27(26)39-24(3)12-9-10-17-38-28(22)20-33(8)29(36)13-11-16-31(4)5/h14-15,18,22-24,28,35H,9-13,16-17,19-21H2,1-8H3/t22-,23+,24+,28-/m0/s1		chebi:24995		lincs	LSM-29342;	;formula	C30H52N4O5
chebi:127005				N'-(2-aminophenyl)-N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	711.815	STCNQGKHPZHYJD-UVNCRYBCSA-N	C38H48F3N5O5	InChI=1S/C38H48F3N5O5/c1-25-21-46(26(2)24-47)37(50)20-28-19-30(43-35(48)11-5-4-6-12-36(49)44-32-10-8-7-9-31(32)42)17-18-33(28)51-34(25)23-45(3)22-27-13-15-29(16-14-27)38(39,40)41/h7-10,13-19,25-26,34,47H,4-6,11-12,20-24,42H2,1-3H3,(H,43,48)(H,44,49)/t25-,26-,34+/m1/s1				lincs	LSM-38568;	;formula	C38H48F3N5O5
chebi:126457				[(2S,3R)-3-phenyl-1-(3-pyridinylmethyl)-6-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol		InChI=1S/C22H24N4OS/c27-14-19-21(18-6-2-1-3-7-18)22(26(19)12-17-5-4-8-23-11-17)15-25(16-22)13-20-24-9-10-28-20/h1-11,19,21,27H,12-16H2/t19-,21-/m1/s1	392.519	C22H24N4OS	C1C2(CN1CC3=NC=CS3)[C@@H]([C@H](N2CC4=CN=CC=C4)CO)C5=CC=CC=C5	QKRWTHOYIYWFOP-TZIWHRDSSA-N				lincs	LSM-38021;	;formula	C22H24N4OS
chebi:95013				4-[[4-[(4-methoxy-2-pyridinyl)amino]-1-piperidinyl]-oxomethyl]benzonitrile		SZUVGMCKKLJAFX-UHFFFAOYSA-N	C19H20N4O2	InChI=1S/C19H20N4O2/c1-25-17-6-9-21-18(12-17)22-16-7-10-23(11-8-16)19(24)15-4-2-14(13-20)3-5-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22)	COC1=CC(=NC=C1)NC2CCN(CC2)C(=O)C3=CC=C(C=C3)C#N	336.388		chebi:22702		lincs	LSM-6244;	;formula	C19H20N4O2
chebi:30123				trifluorochlorine		FCl(F)F	trifluoro-lambda(3)-chlorane	chlorotrifluoride	InChI=1S/ClF3/c2-1(3)4	trifluoridochlorine	trifluorure de chlore	JOHWNGGYGAVMGU-UHFFFAOYSA-N	chlorine trifluoride	ClF3	92.44791	[ClF3]				cas	7790-91-2;	;gmelin	1439;	;formula	ClF3
chebi:107204				2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)thio]-N-[4-[(3,4-dimethyl-5-isoxazolyl)sulfamoyl]phenyl]acetamide		C24H25N5O4S2	511.619	CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)CSC3=NC4=C(CCCCC4)C=C3C#N	InChI=1S/C24H25N5O4S2/c1-15-16(2)28-33-23(15)29-35(31,32)20-10-8-19(9-11-20)26-22(30)14-34-24-18(13-25)12-17-6-4-3-5-7-21(17)27-24/h8-12,29H,3-7,14H2,1-2H3,(H,26,30)	HAFBNDMAOWSKGB-UHFFFAOYSA-N		chebi:35358		lincs	LSM-18558;	;formula	C24H25N5O4S2
chebi:103826				LSM-15170		C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)CC3=CC=C(C=C3)F)C=CC4=CC=CC=C4)[C@H](C)CO	C30H34FN3O3	ICPSYJLXOFSSIL-TYPXCFOJSA-N	InChI=1S/C30H34FN3O3/c1-21-17-34(22(2)20-35)30(36)27-15-25(10-9-23-7-5-4-6-8-23)16-32-29(27)37-28(21)19-33(3)18-24-11-13-26(31)14-12-24/h4-16,21-22,28,35H,17-20H2,1-3H3/t21-,22+,28-/m0/s1	503.609				lincs	LSM-15170;	;formula	C30H34FN3O3
chebi:123695				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide		581.791	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3	C28H43N3O6S2	ANVCKVJMNHXGBG-AVJFOWIRSA-N	InChI=1S/C28H43N3O6S2/c1-20-17-31(21(2)19-32)28(33)24-16-23(29(4)5)12-13-25(24)37-22(3)10-7-8-14-36-26(20)18-30(6)39(34,35)27-11-9-15-38-27/h9,11-13,15-16,20-22,26,32H,7-8,10,14,17-19H2,1-6H3/t20-,21+,22+,26+/m0/s1		chebi:24995		lincs	LSM-35137;	;formula	C28H43N3O6S2
chebi:112742				11-[2-(4-morpholinyl)ethylamino]-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile		C1CCC2=C(N3C4=CC=CC=C4N=C3C(=C2C1)C#N)NCCN5CCOCC5	375.468	InChI=1S/C22H25N5O/c23-15-18-16-5-1-2-6-17(16)21(24-9-10-26-11-13-28-14-12-26)27-20-8-4-3-7-19(20)25-22(18)27/h3-4,7-8,24H,1-2,5-6,9-14H2	C22H25N5O	JBUXEBPUQKICEF-UHFFFAOYSA-N				lincs	LSM-24152;	;formula	C22H25N5O
chebi:66688				mediomycin B		(2E,4E,6E,10E,13S,14S,15R,16E,18E,20E,22E,24E,26E,33R,35S,36E,39S,41R,43S,44E,47R,49S,50E,53R,55S)-58-amino-13,15,29,33,35,39,41,43,47,49,53,55-dodecahydroxy-2,12,14,30-tetramethyl-31-oxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid	CC(\\C=C\\CC\\C=C\\C=C\\C=C(/C)C(O)=O)[C@H](O)[C@@H](C)[C@H](O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\CC(O)C(C)C(=O)C[C@H](O)C[C@H](O)\\C=C\\C[C@H](O)C[C@@H](O)C[C@H](O)\\C=C\\C[C@@H](O)C[C@H](O)\\C=C\\C[C@@H](O)C[C@@H](O)CCCN	C62H97NO15	InChI=1S/C62H97NO15/c1-45(27-19-15-11-10-12-16-20-28-46(2)62(77)78)61(76)48(4)59(74)37-22-18-14-9-7-5-6-8-13-17-21-36-58(73)47(3)60(75)44-57(72)43-54(69)34-25-33-53(68)42-56(71)41-52(67)32-24-31-50(65)39-49(64)29-23-30-51(66)40-55(70)35-26-38-63/h5-10,12-14,16-25,27-29,32,34,37,45,47-59,61,64-74,76H,11,15,26,30-31,33,35-36,38-44,63H2,1-4H3,(H,77,78)/b6-5+,9-7+,12-10+,13-8+,18-14+,20-16+,21-17+,27-19+,29-23+,32-24+,34-25+,37-22+,46-28+/t45?,47?,48-,49+,50+,51+,52+,53-,54+,55-,56-,57+,58?,59+,61-/m0/s1	1096.43130	NVVJCDZZKMPNHL-LMFUHVRBSA-N		chebi:33709		reaxys	11058771;	;formula	C62H97NO15;	;pmid	17315962
chebi:90120				indigo carmine(2-)		CFZXDJWFRVEWSR-BUHFOSPRSA-L	420.376	indigo carmine dianion	C16H8N2O8S2	C=1(C=CC2=C(C1)C(\\C(=C\\3/NC=4C=CC(=CC4C3=O)S([O-])(=O)=O)\\N2)=O)S([O-])(=O)=O	InChI=1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17-18H,(H,21,22,23)(H,24,25,26)/p-2/b14-13+	indigo carmine anion	indigo-5,5'-disulfonate		chebi:33554		reaxys	3919954;	;formula	C16H8N2O8S2
chebi:89276				3-Hydroxytetradecanedioic acid		274.354	C14H26O5	InChI=1S/C14H26O5/c15-12(11-14(18)19)9-7-5-3-1-2-4-6-8-10-13(16)17/h12,15H,1-11H2,(H,16,17)(H,18,19)	3-Hydroxytetradecanedioate	C(CC(CCCCCCCCCCC(=O)O)O)(=O)O	CEDZIURHISELSQ-UHFFFAOYSA-N	3-hydroxytetradecanedioic acid		chebi:24654		cas	73179-89-2;	;hmdb	HMDB00394;	;pmid	2026687	11879084	2925825	11978597	1507493;	;formula	C14H26O5
chebi:127945				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide		557.747	RKYZBIIWSSOEHN-QFWOEDSFSA-N	InChI=1S/C30H43N3O5S/c1-22-18-33(23(2)21-34)30(35)17-25-16-26(31-39(36,37)27-12-8-5-9-13-27)14-15-28(25)38-29(22)20-32(3)19-24-10-6-4-7-11-24/h5,8-9,12-16,22-24,29,31,34H,4,6-7,10-11,17-21H2,1-3H3/t22-,23+,29+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	C30H43N3O5S		chebi:35358		lincs	LSM-39501;	;formula	C30H43N3O5S
chebi:117156				N-[4-(2,5-dimethoxyphenyl)-2-thiazolyl]-2-[(4-nitrophenyl)thio]acetamide		COC1=CC(=C(C=C1)OC)C2=CSC(=N2)NC(=O)CSC3=CC=C(C=C3)[N+](=O)[O-]	UIIUXXJFXUPLSK-UHFFFAOYSA-N	C19H17N3O5S2	InChI=1S/C19H17N3O5S2/c1-26-13-5-8-17(27-2)15(9-13)16-10-29-19(20-16)21-18(23)11-28-14-6-3-12(4-7-14)22(24)25/h3-10H,11H2,1-2H3,(H,20,21,23)	431.488		chebi:51681		lincs	LSM-28605;	;formula	C19H17N3O5S2
chebi:124836				1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C26H33F3N4O6S	586.626	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	ULBVSTNRUTTXDI-DGGJZMOXSA-N	InChI=1S/C26H33F3N4O6S/c1-16-13-33(17(2)15-34)24(35)12-18-11-21(31-40(4,37)38)9-10-22(18)39-23(16)14-32(3)25(36)30-20-7-5-19(6-8-20)26(27,28)29/h5-11,16-17,23,31,34H,12-15H2,1-4H3,(H,30,36)/t16-,17+,23+/m1/s1		chebi:35358		lincs	LSM-36278;	;formula	C26H33F3N4O6S
chebi:87095				lipid A 1-(2-aminoethyl diphosphate)(3-)		1918.39060	lipid A 1-(2-aminoethyl diphosphate)	C96H181N3O28P3	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP([O-])([O-])=O	InChI=1S/C96H184N3O28P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(106)120-80(66-60-54-48-42-35-29-23-17-11-5)74-88(108)124-94-90(99-84(104)73-79(65-59-53-47-41-34-28-22-16-10-4)119-85(105)67-61-55-49-43-36-30-24-18-12-6)95(121-81(75-100)92(94)125-128(110,111)112)117-76-82-91(109)93(123-87(107)72-78(102)64-58-52-46-40-33-27-21-15-9-3)89(96(122-82)126-130(115,116)127-129(113,114)118-70-69-97)98-83(103)71-77(101)63-57-51-45-39-32-26-20-14-8-2/h77-82,89-96,100-102,109H,7-76,97H2,1-6H3,(H,98,103)(H,99,104)(H,113,114)(H,115,116)(H2,110,111,112)/p-3/t77-,78-,79-,80-,81-,82-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1	FOCHAVFXCSYXDE-MCJXJNKNSA-K		chebi:60086		metacyc	Lipid-A-1-2-aminoethyl-PP;	;formula	C96H181N3O28P3
chebi:85307				heparosan D-glucuronic acid zwitterion		(C12H19NO10)nH2O	0.0	heparosan D-glucuronate				formula	(C12H19NO10)nH2O
chebi:86030				O-(hydroxyhexadecanoyl)carnitine		O-(hydroxypalmitoyl)carnitine	O(hydroxypalmitoyl)carnitines	hydroxyhexadecanoylcarnitine	hydroxyhexadecanoylcarnitines	C[N+](C)(C)CC(CC([O-])=O)OC([*])=O	C23H45NO5	415.6071	O-(hydroxyhexadecanoyl)carnitines		chebi:17387		formula	C23H45NO5
chebi:99738				LSM-11117		LJWHPXFZVGGEPZ-BBANNHEPSA-N	InChI=1S/C33H39N3O5S/c1-23-18-36(24(2)20-37)33(38)32-31(28-16-10-11-17-29(28)35(32)4)27-15-9-8-14-26(27)21-41-30(23)19-34(3)42(39,40)22-25-12-6-5-7-13-25/h5-17,23-24,30,37H,18-22H2,1-4H3/t23-,24+,30-/m0/s1	589.747	C33H39N3O5S	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)CC4=CC=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:46867		lincs	LSM-11117;	;formula	C33H39N3O5S
chebi:67278				Brialalepolide C		(1S,2R,4aS,5S,7R,8Z,9aS,11aR,12aS,13S,13aS)-2,13-Diacetoxy-1,5-dihydroxy-1,4a,8,11a-tetramethyl-11-oxo-2,4a,5,6,7,9a,11,11a,13,13a-decahydro-1H-benzo[4,5]cyclodeca[1,2-b]oxireno[c]furan-7-yl octanoate	C32H46O11	InChI=1S/C32H46O11/c1-8-9-10-11-12-13-25(36)41-21-17-22(35)29(5)15-14-23(39-19(3)33)30(6,38)26(29)27(40-20(4)34)32-24(16-18(21)2)42-28(37)31(32,7)43-32/h14-16,21-24,26-27,35,38H,8-13,17H2,1-7H3/b18-16-/t21-,22+,23-,24+,26-,27+,29-,30-,31+,32+/m1/s1	[H][C@@]12OC(=O)[C@]3(C)O[C@]13[C@@H](OC(C)=O)[C@@]1([H])[C@](C)(O)[C@H](OC(C)=O)C=C[C@]1(C)[C@@H](O)C[C@@H](OC(=O)CCCCCCC)\\C(C)=C/2	CEVYVRCWJDJLEW-LXIKAAAESA-N	606.70100		chebi:35748		pmid	21438584;	;formula	C32H46O11
chebi:53580				4-(ethoxymethylene)-2-(2-furyl)oxazol-5-one		Furyl ox	InChI=1S/C10H9NO4/c1-2-13-6-7-10(12)15-9(11-7)8-4-3-5-14-8/h3-6H,2H2,1H3	207.18280	[H]C(OCC)=C1N=C(OC1=O)c1ccco1	4-(ethoxymethylidene)-2-(furan-2-yl)-1,3-oxazol-5(4H)-one	FBUXYCJTSXXWBJ-UHFFFAOYSA-N	C10H9NO4		chebi:37581		cas	80589-23-7;	;pmid	6689303;	;formula	C10H9NO4;	;reaxys	186374
chebi:126216				(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-methylsulfonyl-N-propyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C21H30N4O5S/c1-5-8-22-20(27)24-11-21(12-24)13-25(31(4,28)29)17(10-26)19-18(21)15-7-6-14(30-3)9-16(15)23(19)2/h6-7,9,17,26H,5,8,10-13H2,1-4H3,(H,22,27)/t17-/m1/s1	C21H30N4O5S	JKJZPVKAGMGLTQ-QGZVFWFLSA-N	CCCNC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)S(=O)(=O)C	450.554				lincs	LSM-37783;	;formula	C21H30N4O5S
chebi:6344				Labetalol hydrochloride		Labetalol hydrochloride	C19H24N2O3.HCl	Trandate (TN)	Normodyne (TN)				cas	32780-64-6;	;kegg	D00600;	;formula	C19H24N2O3.HCl
chebi:82903				(10Z,13Z,16Z)-docosatrienoate		C22H37O2	InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13H,2-5,8,11,14-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-	CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCCCC([O-])=O	333.52850	RILVNGKQIULBOQ-QNEBEIHSSA-M	(10Z,13Z,16Z)-docosa-10,13,16-trienoate		chebi:78895		formula	C22H37O2
chebi:76110				2'-(5-phosphoribosyl)-5'-AMP		2'-(5"-phosphoribosyl)adenosine 5'-monophosphate	Ado(P)-Rib-P	2'-O-(5-O-phosphono-beta-D-ribofuranosyl)adenosine 5'-(dihydrogen phosphate)	C15H23N5O14P2	BHIWBSNWEZIHHL-ZQSHOCFMSA-N	2'-(5''-Phosphoribosyl)-5'-adenosine monophosphate	2-(5''-Phosphoribosyl)-5'-amp	2'-(5-phosphoribosyl)adenosine 5'-monophosphate	Ribosyladenosine 5',5''-bis(phosphate)	InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(9(22)6(32-14)2-31-36(27,28)29)34-15-10(23)8(21)5(33-15)1-30-35(24,25)26/h3-6,8-11,14-15,21-23H,1-2H2,(H2,16,17,18)(H2,24,25,26)(H2,27,28,29)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1	O(2')-(O(5')-phosphono-beta-D-ribofuranosyl)-[5']adenylic acid	2'-O-(5-O-phosphono-beta-D-ribofuranosyl)-5'-adenylic acid	559.31570	2'-(1"-ribosyl)adenosine 5',5"-bis(phosphate)	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O				cas	15720-01-1;	;reaxys	1202577;	;formula	C15H23N5O14P2;	;pmid	6206890
chebi:29450				hexanitride(.1-)		InChI=1S/N6/c1-3-5-6-4-2/q-1/b6-5+	N6	[N]=N\\N=N\\N=[N-]	84.04044	(N6)(.-)	hexanitride(.1-)	XZUYXDVVUGOENK-AATRIKPKSA-N		chebi:36868		formula	N6
chebi:38802				terephthalamide		p-carbamoylbenzamide	p-phthalamide	C8H8N2O2	benzene-1,4-dicarboxamide	MHSKRLJMQQNJNC-UHFFFAOYSA-N	NC(=O)c1ccc(cc1)C(N)=O	terephthaldiamide	InChI=1S/C8H8N2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)	1,4-benzenedicarboxamide	164.16140	terephthalamide		chebi:38800		cas	3010-82-0;	;beilstein	2045548;	;formula	C8H8N2O2
chebi:122949				N-[(1S,3S,4aS,9aR)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5CC5	C23H30N2O5	RVCZJXOSFIZTQF-JXYHXMIBSA-N	InChI=1S/C23H30N2O5/c26-12-20-22-18(9-16(29-20)10-21(27)24-11-13-4-5-13)17-8-15(6-7-19(17)30-22)25-23(28)14-2-1-3-14/h6-8,13-14,16,18,20,22,26H,1-5,9-12H2,(H,24,27)(H,25,28)/t16-,18-,20-,22+/m0/s1	414.496				lincs	LSM-34392;	;formula	C23H30N2O5
chebi:28473		chebi:4617	chebi:23804		Dimethylallyltryptophan		MZSPRSJAOSKAAT-UHFFFAOYSA-N	4-Dimethylallyltryptophan	dimethylallyltryptophan	InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)	CC(C)=CCc1cccc2[nH]cc(CC(N)C(O)=O)c12	C16H20N2O2	Dimethylallyltryptophan	272.343		chebi:83925		cas	5017-33-4;	;kegg	C06067;	;formula	C16H20N2O2
chebi:79474				3-[(2,4-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one		Clc1ccc(\\C=N\\c2ccc3c(c2)oc(=O)c2ccccc32)c(Cl)c1	368.21300	InChI=1S/C20H11Cl2NO2/c21-13-6-5-12(18(22)9-13)11-23-14-7-8-16-15-3-1-2-4-17(15)20(24)25-19(16)10-14/h1-11H/b23-11+	LHPIPCCMOMTVQL-FOKLQQMPSA-N	C20H11Cl2NO2				kegg	C14950;	;formula	C20H11Cl2NO2
chebi:6446				levothyroxine sodium anhydrous		Levothyrox	Levothyroxine sodium anhydrous	InChI=1S/C15H11I4NO4.Na/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;/h1-2,4-5,12,21H,3,20H2,(H,22,23);/q;+1/p-1/t12-;/m0./s1	Novothyrox	Letter	Levoxyl	Sodium thyroxinate	levotiroxina de sodio	Sodium levothyroxine	3,3',5,5'-Tetraiodo-L-thyronine, sodium salt	YDTFRJLNMPSCFM-YDALLXLXSA-M	levothyroxine sodique	C15H10I4NO4.Na	Levaxin	Unithroid	[Na+].N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O	sodium (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate	798.85189	Sodium L-thyroxine	Eltroxin	Synthroid	Thyrax	L-Thyroxine monosodium salt	Euthyrox	Levothroid	L-Thyroxine sodium	levothyroxine sodium	levothyroxinum natricum				cas	55-03-8;	;kegg	C08212;	;formula	C15H10I4NO4.Na;	;beilstein	5721845;	;drugbank	DB00451;	;pmid	17634708
chebi:6382				Lasiocarpine		Lasiocarpine	InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16+,17-,21+/m1/s1	CO[C@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)C(\\C)=C/C)[C@@H]12)C(C)(C)O	411.490	QHOZSLCIKHUPSU-GTZNJGJUSA-N	C21H33NO7	7-Angelyl-9-lasiocarpylheliotridine				cas	303-34-4;	;kegg	C10341;	;knapsack	C00002097;	;formula	C21H33NO7
chebi:32445				L-cysteinium		L-cysteine cation	InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m0/s1	XUJNEKJLAYXESH-REOHCLBHSA-O	122.16716	L-cysteinium	(1R)-1-carboxy-2-mercaptoethanaminium	[NH3+][C@@H](CS)C(O)=O	L-cysteinium(1+)	C3H8NO2S	(1R)-1-carboxy-2-sulfanylethanaminium		chebi:32458		gmelin	325860;	;formula	C3H8NO2S
chebi:112605				1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea		526.553	IQZUEXURVFCKFC-LZJOCLMNSA-N	InChI=1S/C24H33F3N6O4/c1-16-12-32(17(2)14-34)22(35)8-5-9-33-20(11-28-30-33)15-37-21(16)13-31(3)23(36)29-19-7-4-6-18(10-19)24(25,26)27/h4,6-7,10-11,16-17,21,34H,5,8-9,12-15H2,1-3H3,(H,29,36)/t16-,17-,21+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@H](C)CO	C24H33F3N6O4		chebi:24995		lincs	LSM-24015;	;formula	C24H33F3N6O4
chebi:64205		chebi:88273		calcium nitrate		calcium dinitrate	InChI=1S/Ca.2NO3/c;2*2-1(3)4/q+2;2*-1	Saltpeter	Calcium(II) nitrate (1:2)	[Ca++].[O-][N+]([O-])=O.[O-][N+]([O-])=O	CaN2O6	Norwegian saltpeter	Norge saltpeter	Lime nitrate	ZCCIPPOKBCJFDN-UHFFFAOYSA-N	anhydrous calcium nitrate	Calcium saltpeter	Lime saltpeter	164.08800	Norway saltpeter	Nitric acid, calcium salt				cas	10124-37-5;	;wikipedia	Calcium_nitrate;	;pmid	13558529	18201926	25868152	14672118	13495183	23069075	13717848	22360256	15244341	19594125	14651109	25135170	22307899;	;formula	CaN2O6;	;reaxys	3565319
chebi:130507				N-[(3S,9S,10S)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		XJDNFUDAKLJUOC-GZNUUUAQSA-N	660.867	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3	InChI=1S/C34H52N4O7S/c1-25-22-38(26(2)24-39)34(41)30-21-28(35-33(40)16-12-19-36(4)5)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-37(6)46(42,43)29-14-8-7-9-15-29/h7-9,14-15,17-18,21,25-27,32,39H,10-13,16,19-20,22-24H2,1-6H3,(H,35,40)/t25-,26-,27-,32+/m0/s1	C34H52N4O7S		chebi:24995		lincs	LSM-42056;	;formula	C34H52N4O7S
chebi:48092		chebi:46656	chebi:6323		L-xylonic acid		(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoic acid	L-xylonic acid	166.12930	InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4-/m0/s1	C5H10O6	OC[C@H](O)[C@@H](O)[C@H](O)C(O)=O	QXKAIJAYHKCRRA-NUNKFHFFSA-N	L-Xylonate		chebi:33828		beilstein	3589755;	;kegg	C05411;	;formula	166.12930	C5H10O6
chebi:92817				1-pyridin-4-yl-3-(2,4,6-trichlorophenyl)urea		C1=CN=CC=C1NC(=O)NC2=C(C=C(C=C2Cl)Cl)Cl	316.571	C12H8Cl3N3O	GBOKNHVRVRMECW-UHFFFAOYSA-N	InChI=1S/C12H8Cl3N3O/c13-7-5-9(14)11(10(15)6-7)18-12(19)17-8-1-3-16-4-2-8/h1-6H,(H2,16,17,18,19)				lincs	LSM-3032;	;formula	C12H8Cl3N3O
chebi:58239				16-hydroxytabersoninium		FXUFRJQCBVSCRZ-ACRUOGEOSA-O	16-hydroxytabersoninium(1+)	16-hydroxytabersonine	InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/p+1/t19-,20-,21-/m0/s1	353.43480	C21H25N2O3	16-hydroxytabersoninium cation	[H][C@@]12[NH+]3CC[C@]11C(Nc4cc(O)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC	(5alpha,9beta,12beta,19alpha)-16-hydroxy-3-(methoxycarbonyl)-2,3,6,7-tetradehydroaspidospermidin-9-ium				formula	C21H25N2O3
chebi:99699				N-cyclohexyl-2-[(2R,3R,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		C1CCC(CC1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	C20H27FN2O5S	InChI=1S/C20H27FN2O5S/c21-14-6-9-17(10-7-14)29(26,27)23-18-11-8-16(28-19(18)13-24)12-20(25)22-15-4-2-1-3-5-15/h6-11,15-16,18-19,23-24H,1-5,12-13H2,(H,22,25)/t16-,18+,19-/m0/s1	VZTWMEPVNSFWIB-UHOSZYNNSA-N	426.504		chebi:35358		lincs	LSM-11078;	;formula	C20H27FN2O5S
chebi:104957				N-(4-ethoxyphenyl)sulfonyl-N-(2-oxo-5-benzo[g][1,3]benzoxathiolyl)-2-furancarboxamide		FVXSWPYGLOZBBR-UHFFFAOYSA-N	InChI=1S/C24H17NO7S2/c1-2-30-15-9-11-16(12-10-15)34(28,29)25(23(26)20-8-5-13-31-20)19-14-21-22(32-24(27)33-21)18-7-4-3-6-17(18)19/h3-14H,2H2,1H3	495.527	C24H17NO7S2	CCOC1=CC=C(C=C1)S(=O)(=O)N(C2=CC3=C(C4=CC=CC=C42)OC(=O)S3)C(=O)C5=CC=CO5				lincs	LSM-16320;	;formula	C24H17NO7S2
chebi:58330				1-alpha-D-galactosyl-sn-glycerol 3-phosphate(2-)		C9H17O11P	1-alpha-D-galactosyl-sn-glycerol 3-phosphate	1-alpha-D-galactosyl-sn-glycerol 3-phosphate dianion	1-O-alpha-D-galactosyl-sn-glycerol 3-phosphate	1-(alpha-D-galactopyranosyl)-sn-glycerol 3-phosphate	OC[C@H]1O[C@H](OC[C@@H](O)COP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O	332.19840	(2R)-3-(alpha-D-galactopyranosyloxy)-2-hydroxypropyl phosphate	InChI=1S/C9H19O11P/c10-1-5-6(12)7(13)8(14)9(20-5)18-2-4(11)3-19-21(15,16)17/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6+,7+,8-,9+/m1/s1	VFHNNRXYOUPLDR-XIBIAKPJSA-L				formula	C9H17O11P
chebi:50014				(R,R)-hydrobenzoin		(+)-hydrobenzoin	C14H14O2	InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14-/m1/s1	(R,R)-(+)-hydrobenzoin	(R,R)-hydrobenzoin	O[C@@H]([C@H](O)c1ccccc1)c1ccccc1	IHPDTPWNFBQHEB-ZIAGYGMSSA-N	214.25976	(+)-(1R,2R)-1,2-Diphenylethane-1,2-diol	(1R,2R)-1,2-diphenylethane-1,2-diol		chebi:50013		beilstein	2050815;	;kegg	C16015;	;formula	C14H14O2
chebi:97272				LSM-8651		C25H29N3O4	MBRBGBQUUNVPJA-VXSCBNMQSA-N	InChI=1S/C25H29N3O4/c1-26(2)25(32)21-18(14-29)20-13-27-19(22(21)28(20)23(30)16-9-6-10-16)12-11-17(24(27)31)15-7-4-3-5-8-15/h3-5,7-8,11-12,16,18,20-22,29H,6,9-10,13-14H2,1-2H3/t18-,20-,21+,22+/m0/s1	CN(C)C(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@H]1N2C(=O)C5CCC5)CO	435.516				lincs	LSM-8651;	;formula	C25H29N3O4
chebi:133612				beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-O[CH2]2NH2		beta-D-Glcp-(1->3)-beta-D-Glcp-(1->6)-[beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)]-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-O[CH2]2NH2	Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3(Glcbeta1-3Glcbeta1-6)Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3GlcbetaO[CH2]2NH2	2-aminoethyl beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-{6-O-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl]-beta-D-glucopyranosyl}-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranoside	InChI=1S/C68H117NO56/c69-1-2-104-58-40(95)49(27(82)16(5-72)106-58)119-62-43(98)52(30(85)19(8-75)110-62)121-64-45(100)54(32(87)21(10-77)112-64)122-66-47(102)56(34(89)23(12-79)114-66)124-68-48(103)57(35(90)24(116-68)13-105-59-41(96)50(28(83)17(6-73)107-59)117-60-38(93)36(91)25(80)14(3-70)108-60)125-67-46(101)55(33(88)22(11-78)115-67)123-65-44(99)53(31(86)20(9-76)113-65)120-63-42(97)51(29(84)18(7-74)111-63)118-61-39(94)37(92)26(81)15(4-71)109-61/h14-68,70-103H,1-13,69H2/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,59-,60+,61+,62+,63+,64+,65+,66+,67+,68+/m1/s1	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)CO)O[C@@H]9[C@H]([C@@H](O[C@@H]([C@H]9O)CO)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)OCCN)O)O)O)O)O)O)O)O	MSTQOUFQJUKFEM-GHIKQGGFSA-N	2-aminoethyl beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->6)-[beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)]-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucoside	2-aminoethyl beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->6)]-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucoosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucoside	2-aminoethyl beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-{6-O-[beta-D-glucosyl-(1->3)-beta-D-glucosyl]-beta-D-glucosyl}-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucoside	beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->3)-beta-D-Glcp-(1->6)]-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-O[CH2]2NH2	C68H117NO56	1844.632	Glcbeta1-3Glcbeta1-6(Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3)Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3GlcbetaO[CH2]2NH2	2-aminoethyl beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->6)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranoside	2-aminoethyl beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranoside				pmid	26257577	27624963;	;formula	C68H117NO56;	;reaxys	28095963
chebi:99859				(2R,3R,3aS,9bS)-7-(2-fluorophenyl)-3-(hydroxymethyl)-1-methyl-6-oxo-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC=CC=C4F)[C@H]([C@@H]1C(=O)NCC(F)(F)F)CO	IFOYIUHYIPKUPM-KJWYOANISA-N	439.404	C21H21F4N3O3	InChI=1S/C21H21F4N3O3/c1-27-17-13(14(9-29)18(27)19(30)26-10-21(23,24)25)8-28-16(17)7-6-12(20(28)31)11-4-2-3-5-15(11)22/h2-7,13-14,17-18,29H,8-10H2,1H3,(H,26,30)/t13-,14-,17+,18-/m1/s1				lincs	LSM-11238;	;formula	C21H21F4N3O3
chebi:92507				3-[[4-(4-iodophenyl)-1-piperazinyl]methyl]-1H-pyrrolo[2,3-b]pyridine		C18H19IN4	InChI=1S/C18H19IN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)	C1CN(CCN1CC2=CNC3=C2C=CC=N3)C4=CC=C(C=C4)I	418.275	OOEUHRGMLFVKQO-UHFFFAOYSA-N				lincs	LSM-2633;	;formula	C18H19IN4
chebi:16129		chebi:787	chebi:11338	chebi:19171		17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid		17alpha-(2-acetamido-2-deoxy-D-glucopyranosyloxy)estra-1,3,5(10)-trien-3-yl-beta-D-glucopyranosiduronic acid	InChI=1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30?,31-,32+/m1/s1	17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucuronide	651.69860	BHYDXVJSMVVTCR-UZIFMWCRSA-N	[H][C@]12CC[C@]3(C)[C@@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside	C32H45NO13		chebi:26763		kegg	C04806;	;formula	C32H45NO13
chebi:88068				monosialomonoglycosylceramide(1-)				chebi:79346		formula	
chebi:107781				N-(2-chlorophenyl)-5-nitro-2-furancarboxamide		InChI=1S/C11H7ClN2O4/c12-7-3-1-2-4-8(7)13-11(15)9-5-6-10(18-9)14(16)17/h1-6H,(H,13,15)	266.638	C11H7ClN2O4	C1=CC=C(C(=C1)NC(=O)C2=CC=C(O2)[N+](=O)[O-])Cl	DBSXHMSKBNARHR-UHFFFAOYSA-N				lincs	LSM-19158;	;formula	C11H7ClN2O4
chebi:2899				trans-astringin		Astringin	piceatannol 3-O-beta-D-glucoside	406.38330	C20H22O9	piceatannol 3-beta-D-glucoside	3,4,3',5'-Tetrahydroxystilbene 3'-glucoside	PERPNFLGJXUDDW-CUYWLFDKSA-N	(E)-Astringin	InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1	OC[C@H]1O[C@@H](Oc2cc(O)cc(\\C=C\\c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O	3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl beta-D-glucopyranoside	piceatannol 3-beta-glucoside		chebi:22798		wikipedia	Astringin;	;kegg	C10245;	;formula	C20H22O9;	;lipid_maps_instance	LMPK13090007;	;cas	29884-49-9;	;pmid	22144103	23150460	20113506	21865488	10457456	21487710	23624538	11962253	15998130	10552542;	;knapsack	C00002870;	;reaxys	1408080
chebi:77902				(allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onate		InChI=1S/C11H17N3O7/c1-2-3-20-11(10(18)19)4-7(16)8(17)9(21-11)6(5-15)13-14-12/h2,6-9,15-17H,1,3-5H2,(H,18,19)/p-1/t6-,7+,8+,9+,11+/m0/s1	allyl (6R)-6-[(1S)-1-azido-2-hydroxyethyl]-3-deoxy-beta-L-erythro-hex-2-ulopyranosidonate	OC[C@H](N=[N+]=[N-])[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O	(prop-2-en-1-yl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onate	302.26120	DMIASQJQMANALE-UFFKNHFXSA-M	C11H16N3O7		chebi:63551		pmid	19665108;	;formula	C11H16N3O7
chebi:32127				Sevelamer hydrochloride		Renagel (TN)	(C3H7N.C3H5ClO.HCl)n	Sevelamer hydrochloride				cas	152751-57-0;	;kegg	D01983;	;formula	(C3H7N.C3H5ClO.HCl)n
chebi:131783				indolmycenate		218.229	InChI=1S/C12H13NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,11,13-14H,1H3,(H,15,16)/p-1/t7-,11+/m1/s1	(2S,3R)-2-hydroxy-3-(indol-3-yl)butanoate	(2S,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate	NUFXPJOTSOMKFZ-HQJQHLMTSA-M	C12=CC=CC=C1C(=CN2)[C@H]([C@H](O)C(=O)[O-])C	indolmycenate	C12H12NO3		chebi:58123		metacyc	CPD-18934;	;formula	C12H12NO3;	;pmid	25730866
chebi:128650				1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-2-yl]-2-(2-pyridinyl)ethanone		C18H19N3O2	C1[C@@H]2[C@@H]([C@@H](N2C(=O)CC3=CC=CC=N3)CO)C4=CC=CC=C4N1	309.363	InChI=1S/C18H19N3O2/c22-11-16-18-13-6-1-2-7-14(13)20-10-15(18)21(16)17(23)9-12-5-3-4-8-19-12/h1-8,15-16,18,20,22H,9-11H2/t15-,16+,18+/m1/s1	SSAZKPRPAYUHJV-RYRKJORJSA-N				lincs	LSM-40204;	;formula	C18H19N3O2
chebi:118248				1-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-3-(4-fluorophenyl)urea		311.352	PNFPPQXPTKVRON-HZSPNIEDSA-N	C15H22FN3O3	C1C[C@@H]([C@H](O[C@H]1CCN)CO)NC(=O)NC2=CC=C(C=C2)F	InChI=1S/C15H22FN3O3/c16-10-1-3-11(4-2-10)18-15(21)19-13-6-5-12(7-8-17)22-14(13)9-20/h1-4,12-14,20H,5-9,17H2,(H2,18,19,21)/t12-,13+,14-/m1/s1				lincs	LSM-29697;	;formula	C15H22FN3O3
chebi:46430				(-)-alpha-tocopherol		VITAMIN E	430.70610	C29H50O2	GVJHHUAWPYXKBD-SYZUXVNWSA-N	CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1	InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m0/s1	(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol		chebi:22470		beilstein	6574814;	;drugbank	DB00163;	;pdbechem	VIT;	;reaxys	6574814;	;formula	C29H50O2
chebi:124880				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide		InChI=1S/C25H39N3O6S/c1-17-14-28(18(2)16-29)24(30)13-20-12-21(26-25(31)19-8-6-5-7-9-19)10-11-22(20)34-23(17)15-27(3)35(4,32)33/h10-12,17-19,23,29H,5-9,13-16H2,1-4H3,(H,26,31)/t17-,18-,23+/m0/s1	C25H39N3O6S	509.661	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	VAIWTMCBSHLYHX-IUKKYPGJSA-N				lincs	LSM-36322;	;formula	C25H39N3O6S
chebi:73363				Ala-Leu-Leu-Asp		VGMNWQOPSFBBBG-XUXIUFHCSA-N	ALLD	C19H34N4O7	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O	430.49590	A-L-L-D	L-alanyl-L-leucyl-L-leucyl-L-aspartic acid	L-Ala-L-Leu-L-Leu-L-Asp	InChI=1S/C19H34N4O7/c1-9(2)6-12(21-16(26)11(5)20)17(27)22-13(7-10(3)4)18(28)23-14(19(29)30)8-15(24)25/h9-14H,6-8,20H2,1-5H3,(H,21,26)(H,22,27)(H,23,28)(H,24,25)(H,29,30)/t11-,12-,13-,14-/m0/s1		chebi:48030		formula	C19H34N4O7
chebi:55483				4,4'-(ethyl-2-nitropropane-1,3-diyl)bismorpholine		InChI=1S/C13H25N3O4/c1-2-13(16(17)18,11-14-3-7-19-8-4-14)12-15-5-9-20-10-6-15/h2-12H2,1H3	C13H25N3O4	4-[2-(morpholin-4-ylmethyl)-2-nitrobutyl]morpholine	4,4'-(ethyl-2-nitropropane-1,3-diyl)bismorpholine	XPGDDCOXMUFUCB-UHFFFAOYSA-N	287.35530	4,4'-(2-Ethyl-2-nitrotrimethylene)dimorpholine	4,4'-(ethyl-2-nitro-1,3-propanediyl)-bis morpholine	CCC(CN1CCOCC1)(CN1CCOCC1)[N+]([O-])=O	4,4'-(ethyl-2-nitro-1,3-propanediyl)bismorpholine				cas	1854-23-5;	;patent	US4607036;	;reaxys	8153352;	;formula	C13H25N3O4;	;pmid	8930473
chebi:122678				1-[(4R,7S,8S)-5-[cyclohexyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCCCC3)C	VUNNIGMMXHQHNM-WZOHSFFVSA-N	InChI=1S/C28H44N4O5/c1-6-14-29-28(35)30-22-12-13-24-23(15-22)27(34)31(4)17-25(36-5)19(2)16-32(20(3)18-37-24)26(33)21-10-8-7-9-11-21/h12-13,15,19-21,25H,6-11,14,16-18H2,1-5H3,(H2,29,30,35)/t19-,20+,25+/m0/s1	C28H44N4O5	516.674		chebi:24995		lincs	LSM-34121;	;formula	C28H44N4O5
chebi:117786				N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide		InChI=1S/C29H46N4O7S/c1-19-16-33(20(2)18-34)29(35)25-15-24(31(6)7)12-13-26(25)39-21(3)11-9-10-14-38-27(19)17-32(8)41(36,37)28-22(4)30-40-23(28)5/h12-13,15,19-21,27,34H,9-11,14,16-18H2,1-8H3/t19-,20-,21+,27-/m0/s1	594.765	C29H46N4O7S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C	PQVSIMSGGSSCRI-GRWWNZOSSA-N		chebi:24995		lincs	LSM-29235;	;formula	C29H46N4O7S
chebi:33098				2-nitrotoluene		1-methyl-2-nitrobenzene	o-nitrotoluene	C7H7NO2	2-Nitrotoluol	InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3	o-methylnitrobenzene	o-Nitrotoluol	2-methyl-1-nitrobenzene	ONT	137.13600	ortho-Nitrotoluol	PLAZTCDQAHEYBI-UHFFFAOYSA-N	Cc1ccccc1[N+]([O-])=O				wikipedia	2-Nitrotoluene;	;kegg	C19597;	;formula	C7H7NO2;	;cas	88-72-2;	;reaxys	1907580;	;metacyc	2-NITROTOLUENE;	;pmid	7944378	23153775	20582618	21432561
chebi:132259				all-trans-4-hydroxyretinol		all-trans-4-hydroxyretinol	302.452	C20H30O2	InChI=1S/C20H30O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,19,21-22H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+	IOELQUUUYMBPSA-RMWYGNQTSA-N	4-hydroxyretinol	C1(C)(C)C(\\C=C\\C(=C\\C=C\\C(=C\\CO)\\C)\\C)=C(C)C(CC1)O				reaxys	2468145;	;formula	C20H30O2;	;pmid	27059013	9581846	10557354
chebi:90159				geranyl phosphate		geranyl monophosphate	C10H19O4P	(2E)-3,7-dimethylocta-2,6-dien-1-yl dihydrogen phosphate	InChI=1S/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13)/b10-7+	234.230	FFOWJDCTFSWUMJ-JXMROGBWSA-N	CC(=CCC/C(=C/COP(O)(=O)O)/C)C		chebi:16460		metacyc	CPD-13243;	;pmid	18062565;	;formula	C10H19O4P;	;reaxys	1911590
chebi:65442				artoindonesianin P		368.33680	O,O'-didemethylartonin L	SISHCMQQUDFHIG-UHFFFAOYSA-N	C20H16O7	CC1(C)Oc2c(O)cc(O)c3-c4oc5cc(O)cc(O)c5c(=O)c4CC1c23	1,3,8,10-tetrahydroxy-5,5-dimethyl-5a,6-dihydro-5H,7H-[1]benzofuro[3,4-bc]xanthen-7-one	InChI=1S/C20H16O7/c1-20(2)9-5-8-17(25)15-10(22)3-7(21)4-13(15)26-18(8)16-11(23)6-12(24)19(27-20)14(9)16/h3-4,6,9,21-24H,5H2,1-2H3				reaxys	9304200;	;pmid	12490227;	;formula	C20H16O7;	;lipid_maps_instance	LMPK12111519
chebi:27990		chebi:1499	chebi:20014		3-ethoxybenzoic acid		3-Ethoxybenzoic acid	3-ethoxybenzoic acid	CCOc1cccc(c1)C(O)=O	C9H10O3	3-Ethoxybenzoate	InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)	DTFQMPQJMDEWKJ-UHFFFAOYSA-N	166.17390		chebi:23984		cas	621-51-2;	;beilstein	509159;	;kegg	C02363;	;reaxys	509159;	;formula	C9H10O3
chebi:9672				triangularine		335.39484	6-Angelyl-9-sarracinylretronecine	[(1R,7aR)-1-{[(2Z)-2-methylbut-2-enoyl]oxy}-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2Z)-2-(hydroxymethyl)but-2-enoate	GOENJWUGVSLZDQ-NCLHDQKXSA-N	Triangularine	InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4-,13-5-/t15-,16-/m1/s1	C18H25NO5	[H][C@@]12[C@@H](CCN1CC=C2COC(=O)C(\\CO)=C/C)OC(=O)C(\\C)=C/C		chebi:50654		cas	87340-27-0;	;beilstein	5856068;	;kegg	C10410;	;knapsack	C00002124;	;formula	C18H25NO5
chebi:93626				1-(4-fluorophenyl)-4-(4-methyl-1-piperidinyl)-1-butanone		C16H22FNO	263.351	CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F	DKMFBWQBDIGMHM-UHFFFAOYSA-N	InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3		chebi:76224		lincs	LSM-4090;	;formula	C16H22FNO
chebi:118295				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(phenylmethyl)-1-triazolyl]ethyl]-3-oxanyl]-2-pyridinecarboxamide		421.493	C23H27N5O3	GMABBLNRVHCWFG-KCZVDYSFSA-N	InChI=1S/C23H27N5O3/c29-16-22-20(25-23(30)21-8-4-5-12-24-21)10-9-19(31-22)11-13-28-15-18(26-27-28)14-17-6-2-1-3-7-17/h1-8,12,15,19-20,22,29H,9-11,13-14,16H2,(H,25,30)/t19-,20-,22-/m1/s1	C1C[C@H]([C@H](O[C@H]1CCN2C=C(N=N2)CC3=CC=CC=C3)CO)NC(=O)C4=CC=CC=N4				lincs	LSM-29744;	;formula	C23H27N5O3
chebi:43415		chebi:43412	chebi:35706		dexibuprofen		(+)-(S)-p-isobutylhydratropic acid	(2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid	206.28082	HEFNNWSXXWATRW-JTQLQIEISA-N	C13H18O2	InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1	(2S)-2-(4-isobutylphenyl)propanoic acid	(S)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid	IBUPROFEN	CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O	d-ibuproten	Dexibuprofen		chebi:5855		cas	51146-56-6;	;lincs	LSM-2323;	;kegg	D03715;	;formula	206.28082	C13H18O2;	;beilstein	3590020	3590022;	;pdbechem	IBP
chebi:69043				Haploperoside		InChI=1S/C22H28O13/c1-8-15(24)17(26)19(28)21(32-8)31-7-13-16(25)18(27)20(29)22(35-13)34-12-6-10-9(5-11(12)30-2)3-4-14(23)33-10/h3-6,8,13,15-22,24-29H,7H2,1-2H3/t8-,13+,15-,16+,17+,18-,19+,20+,21+,22+/m0/s1	500.44990	COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	FCIZPHNZRNLUJD-HLUXVQISSA-N	C22H28O13	6-Methoxy-2-oxo-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside				pmid	21985060;	;formula	C22H28O13
chebi:124598				4-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[1-oxo-3-(1-piperidinyl)propyl]amino]ethyl]-3-oxanyl]benzamide		C23H34FN3O4	WNYASTHCVUIKOZ-QHAWAJNXSA-N	435.533	InChI=1S/C23H34FN3O4/c24-18-6-4-17(5-7-18)23(30)26-20-9-8-19(31-21(20)16-28)10-12-25-22(29)11-15-27-13-2-1-3-14-27/h4-7,19-21,28H,1-3,8-16H2,(H,25,29)(H,26,30)/t19-,20+,21-/m1/s1	C1CCN(CC1)CCC(=O)NCC[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=CC=C(C=C3)F				lincs	LSM-36040;	;formula	C23H34FN3O4
chebi:75642				arecatannin B1		(2R,2'R,2''R,3R,3'R,3''S,4R,4'S)-2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2H,2'H,2''H-4,8':4',6''-terchromene-3,3',3'',5,5',5'',7,7',7''-nonol	O[C@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@@H]1[C@@H](O)[C@H](Oc3c([C@@H]4[C@@H](O)[C@H](Oc5cc(O)cc(O)c45)c4ccc(O)c(O)c4)c(O)cc(O)c13)c1ccc(O)c(O)c1)c2O	PBYRKMXDROOXMU-XKDUFCMJSA-N	InChI=1S/C45H38O18/c46-18-10-26(53)33-32(11-18)62-43(16-2-5-21(48)24(51)8-16)40(59)37(33)35-27(54)13-28(55)36-38(41(60)44(63-45(35)36)17-3-6-22(49)25(52)9-17)34-29(56)14-31-19(39(34)58)12-30(57)42(61-31)15-1-4-20(47)23(50)7-15/h1-11,13-14,30,37-38,40-44,46-60H,12H2/t30-,37+,38-,40+,41+,42+,43+,44+/m0/s1	C45H38O18	866.77240	epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin				wikipedia	Arecatannin_B1;	;reaxys	4903218;	;formula	C45H38O18
chebi:70190				(S)-Sargachromenol		QKXAGRZCXAYBQX-SCXLLTSKSA-N	CC(C)=CCC\\C(=C/CC\\C(C)=C\\CC[C@]1(C)Oc2c(C)cc(O)cc2C=C1)C(O)=O	424.57230	C27H36O4	InChI=1S/C27H36O4/c1-19(2)9-6-12-22(26(29)30)13-7-10-20(3)11-8-15-27(5)16-14-23-18-24(28)17-21(4)25(23)31-27/h9,11,13-14,16-18,28H,6-8,10,12,15H2,1-5H3,(H,29,30)/b20-11+,22-13+/t27-/m0/s1				pmid	21142112;	;formula	C27H36O4
chebi:28209		chebi:20581	chebi:2068		5(S)-HETE		(S)-(E,Z,Z,Z)-5-hydroxyeicosa-6,8,11,14-tetraenoic acid	5(S)-HETE	5(S)-hydroxy-6(E),8(Z),11(Z),14(Z)-eicosatetraenoic acid	5S-HETE	6,8,11,14-Eicosatetraenoic acid, 5-hydroxy-, (S-(E,Z,Z,Z))-	C20H32O3	(5S,6E,8Z,11Z,14Z)-5-hydroxyeicosa-6,8,11,14-tetraenoic acid	5-Hydroxyeicosatetraenoate	5(S)-hydroxyeicosatetraenoic acid	(6E,8Z,11Z,14Z)-(5S)-5-Hydroxyicosa-6,8,11,14-tetraenoic acid	320.46628	CCCCC\\C=C/C\\C=C/C\\C=C/C=C/[C@@H](O)CCCC(O)=O	KGIJOOYOSFUGPC-JGKLHWIESA-N	InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1	(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid		chebi:36275		wikipedia	5-Hydroxyeicosatetraenoic_acid;	;beilstein	4691533;	;kegg	C04805;	;hmdb	HMDB11134;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03060002;	;cas	70608-72-9;	;pmid	10987416	3592413	3460103;	;knapsack	C00000423;	;reaxys	4691533
chebi:126011				2-[(2S,4aR,12aR)-8-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		InChI=1S/C23H28N4O7/c1-12-21(13(2)34-26-12)25-23(30)24-14-5-8-18-16(9-14)22(29)27(3)17-7-6-15(10-20(28)31-4)33-19(17)11-32-18/h5,8-9,15,17,19H,6-7,10-11H2,1-4H3,(H2,24,25,30)/t15-,17+,19-/m0/s1	472.492	C23H28N4O7	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@H](O4)CC(=O)OC)N(C3=O)C	HIEAFXDTUBCSBH-WDYCEAGBSA-N		chebi:35618		lincs	LSM-37578;	;formula	C23H28N4O7
chebi:132578				monopentyl phthalate		2-[(octyloxy)carbonyl]benzoic acid	2-[(pentyloxy)carbonyl]benzoic acid	236.264	C1(=CC=CC=C1C(=O)OCCCCC)C(=O)O	1,2-Benzenedicarboxylic acid, monopentyl ester	mono-n-pentyl phthalate	C13H16O4	FPGPRAKRYDSZAW-UHFFFAOYSA-N	monoamyl phthalate	InChI=1S/C13H16O4/c1-2-3-6-9-17-13(16)11-8-5-4-7-10(11)12(14)15/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)	phthalic acid monopentyl este		chebi:132610		cas	24539-56-8;	;pmid	25959523	12913283	20951405	3709446	20702342	23641808;	;formula	C13H16O4;	;reaxys	2456501
chebi:31759				Lafutidine		Lafutidine	C22H29N3O4S				cas	118288-08-7;	;kegg	D01131;	;formula	C22H29N3O4S
chebi:67330				Veraguamide A		767.79000	C37H59BrN4O8	WWYBIFCBAWCPFI-AVCHBABLSA-N	CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C	InChI=1S/C37H59BrN4O8/c1-12-24(8)31-35(46)42-20-16-17-26(42)33(44)40(10)29(22(4)5)36(47)49-27(18-14-13-15-19-38)25(9)32(43)39-28(21(2)3)34(45)41(11)30(23(6)7)37(48)50-31/h21-31H,12-14,16-18,20H2,1-11H3,(H,39,43)/t24-,25-,26-,27+,28-,29-,30-,31-/m0/s1		chebi:35213		pmid	21488639	21446699;	;formula	C37H59BrN4O8
chebi:93227				1-[1-(cyclooctylmethyl)-5-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]-3-ethyl-2-benzimidazolone		C24H35N3O2	CCN1C2=CC=CC=C2N(C1=O)C3=C(CN(CC3)CC4CCCCCCC4)CO	397.555	DCRGHMJXEBSRQG-UHFFFAOYSA-N	InChI=1S/C24H35N3O2/c1-2-26-22-12-8-9-13-23(22)27(24(26)29)21-14-15-25(17-20(21)18-28)16-19-10-6-4-3-5-7-11-19/h8-9,12-13,19,28H,2-7,10-11,14-18H2,1H3				lincs	LSM-3563;	;formula	C24H35N3O2
chebi:97856				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-5-(2-morpholin-4-ylacetyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN4CCOCC4	UGPRBZOFAYTTOL-XLNZFTOWSA-N	C27H40N4O6	InChI=1S/C27H40N4O6/c1-18-14-31(25(32)16-30-9-11-36-12-10-30)19(2)17-37-23-8-7-21(28-26(33)20-5-6-20)13-22(23)27(34)29(3)15-24(18)35-4/h7-8,13,18-20,24H,5-6,9-12,14-17H2,1-4H3,(H,28,33)/t18-,19+,24+/m0/s1	516.631		chebi:24995		lincs	LSM-9235;	;formula	C27H40N4O6
chebi:45141				pyroquilon		pyroquilone	173.21110	O=C1CCc2cccc3CCN1c23	C11H11NO	Coratop	InChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2	XRJLAOUDSILTFT-UHFFFAOYSA-N	Lilolidone	1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one	Fongorene	Fongoren	1,2,5,6-tetrahydropyrrolo[3,2,1-ij]quinolin-4-one		chebi:77727		pesticides	pyroquilon;	;pdbechem	PYQ;	;kegg	C18487;	;hmdb	HMDB37113;	;formula	C11H11NO;	;cas	57369-32-1;	;agr	IND92004973;	;reaxys	1455831;	;pmid	24646830
chebi:17558		chebi:26485	chebi:8705	chebi:132834	chebi:14996		quercitrin		Quercetin 3-O-rhamnoside	Quercitroside	3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside	448.37690	Quercimelin	C21H20O11	InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1	OXGUCUVFOIWWQJ-HQBVPOQASA-N	3-((6-Deoxy-alpha-L-mannopyranosyl)-oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one	C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O	Quercetin 3-L-rhamnoside	luteolin 6-deoxy-alpha-L-mannopyranoside	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside	quercetin 3-O-alpha-L-rhamnopyranoside	quercetin-3-L-rhamnoside	Quercitrin	Quercetin 3-O-alpha-L-rhamnopyranoside	Quercitronic acid		chebi:27848		wikipedia	Quercitrin;	;kegg	C01750;	;hmdb	HMDB33751;	;formula	C21H20O11;	;lipid_maps_instance	LMPK12112171;	;cas	522-12-3;	;reaxys	68135;	;pmid	22379948	21834636	22327179	17366733	16806328	10963295	11816040	19928818	12008093	23138875	15725651	23291772	11714358	15388977;	;knapsack	C00005374;	;metacyc	QUERCITRIN
chebi:64038				(3Z)-2-oxohex-3-enedioic acid		OC(=O)C\\C=C/C(=O)C(O)=O	(3Z)-2-oxohex-3-enedioic acid	(Z)-2-oxo-3-hexenedioic acid	QTHJXLFFFTVYJC-UPHRSURJSA-N	C6H6O5	InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1-	158.10880		chebi:64927		pmid	1339435	19717587;	;formula	C6H6O5;	;reaxys	1948932
chebi:129577				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	UVSCGJDGVAXROK-PNCWTNKOSA-N	InChI=1S/C37H55N3O6/c1-26-22-40(27(2)25-41)37(43)33-21-31(38-36(42)30-12-7-6-8-13-30)16-19-34(33)46-28(3)11-9-10-20-45-35(26)24-39(4)23-29-14-17-32(44-5)18-15-29/h14-19,21,26-28,30,35,41H,6-13,20,22-25H2,1-5H3,(H,38,42)/t26-,27+,28+,35+/m1/s1	C37H55N3O6	637.851		chebi:24995		lincs	LSM-41128;	;formula	C37H55N3O6
chebi:48927		chebi:13240	chebi:7232		N-acyl-L-alpha-amino acid		N-Acyl-L-amino acid	C3H3NO3R2	101.061		chebi:21644		kegg	C02850;	;formula	C3H3NO3R2
chebi:34215				2,3',5-trichlorobiphenyl		PCB 26	C12H7Cl3	InChI=1S/C12H7Cl3/c13-9-3-1-2-8(6-9)11-7-10(14)4-5-12(11)15/h1-7H	3,2',5'-Trichlorobiphenyl	2,5,3'-Trichlorobiphenyl	ONNCPBRWFSKDMQ-UHFFFAOYSA-N	Clc1cccc(c1)-c1cc(Cl)ccc1Cl	257.54208	2,3',5-trichloro-1,1'-biphenyl	1,1'-Biphenyl, 2,3',5-trichloro-		chebi:23697	chebi:36719		cas	38444-81-4;	;beilstein	4415968;	;kegg	C14358;	;formula	C12H7Cl3
chebi:103211				1,2-ditetradecanoyl-sn-glycero-3-cytidine 5'-diphosphate		1,2-dimyristoyl-sn-glycero-3-cytidine 5'-diphosphate	CDP-DG(14:0/14:0)	InChI=1S/C40H73N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48/h27-28,32-33,37-39,46-47H,3-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)/t32-,33-,37-,38-,39-/m1/s1	CDP-1,2-dimyristoyl-sn-glycerol	ICFWXMWHAMIZGF-WNAWUNHNSA-N	CDP-1,2-dimyristoylglycerol	CDP-1,2-ditetradecanoyl-sn-glycerol	CDP-1,2-ditetradecanoylglycerol	O(C[C@@H](COC(CCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O)P(OP(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(N=C(C=C2)N)=O)(=O)O)(=O)O	5'-O-[({[(2R)-2,3-bis(tetradecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]cytidine	C40H73N3O15P2	897.968		chebi:17962		pmid	22817898;	;formula	C40H73N3O15P2;	;metacyc	CPD-18388
chebi:42484		chebi:42481	chebi:33073		2,2-difluoro-N-(2-phenylethyl)acetamide		199.19729	CGDCREPVVSVRFJ-UHFFFAOYSA-N	InChI=1S/C10H11F2NO/c11-9(12)10(14)13-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)	C10H11F2NO	FC(F)C(=O)NCCc1ccccc1	1,1 DIFLUORO-N-PHENYLETHYL ACETAMIDE	2,2-difluoro-N-(2-phenylethyl)acetamide		chebi:48849		pdbechem	FPA;	;formula	199.19729	C10H11F2NO
chebi:46918				N-sulfonylpiperazine		N-sulfonylpiperazines		chebi:35358		formula	
chebi:9398				tamsulosin		InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1	5-[(2R)-2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl]-2-methoxybenzenesulfonamide	DRHKJLXJIQTDTD-OAHLLOKOSA-N	tamsulosina	CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O	5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide	tamsulosine	Tamsulosin	(R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide	tamsulosinum	C20H28N2O5S	408.51200	tamsulosin		chebi:35358		wikipedia	Tamsulosin;	;cas	106133-20-4;	;kegg	C07124	D08560;	;formula	C20H28N2O5S;	;drugbank	DB00706;	;beilstein	6896059;	;patent	US4703063	EP34432
chebi:74065				Ile-Gln		L-isoleucyl-L-glutamine	CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O	L-Ile-L-Gln	InChI=1S/C11H21N3O4/c1-3-6(2)9(13)10(16)14-7(11(17)18)4-5-8(12)15/h6-7,9H,3-5,13H2,1-2H3,(H2,12,15)(H,14,16)(H,17,18)/t6-,7-,9-/m0/s1	259.30210	C11H21N3O4	IQ	CNPNWGHRMBQHBZ-ZKWXMUAHSA-N	isoleucylglutamine	Isoleucyl-Glutamine		chebi:46761		hmdb	HMDB28905;	;reaxys	14388194;	;formula	C11H21N3O4
chebi:113865				1-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-fluorophenyl)urea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	C30H41FN4O4	InChI=1S/C30H41FN4O4/c1-20-16-35(21(2)19-36)29(37)25-10-7-11-26(33-30(38)32-24-14-12-23(31)13-15-24)28(25)39-27(20)18-34(3)17-22-8-5-4-6-9-22/h7,10-15,20-22,27,36H,4-6,8-9,16-19H2,1-3H3,(H2,32,33,38)/t20-,21-,27-/m1/s1	COSGGAMFLVSIQD-LGVUCKNBSA-N	540.670				lincs	LSM-25297;	;formula	C30H41FN4O4
chebi:126033				(1S)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(pyridin-4-ylmethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C29H30FN5O3/c1-33-24-13-22(38-2)6-7-23(24)26-27(33)25(15-36)34(14-19-8-10-31-11-9-19)16-29(26)17-35(18-29)28(37)32-21-5-3-4-20(30)12-21/h3-13,25,36H,14-18H2,1-2H3,(H,32,37)/t25-/m1/s1	515.580	C29H30FN5O3	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)NC5=CC(=CC=C5)F)CC6=CC=NC=C6)CO	AQENCQUVZVEJNW-RUZDIDTESA-N				lincs	LSM-37600;	;formula	C29H30FN5O3
chebi:65969				sodium globostellatate A		sodium (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-(acetyloxy)-3-[(4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylate	InChI=1S/C32H44O7.Na/c1-19(10-9-15-29(4,5)38)11-12-22(34)20(2)27-23(35)18-25-30(6)17-14-26(39-21(3)33)32(8,28(36)37)24(30)13-16-31(25,27)7;/h9-12,15,24-26,38H,13-14,16-18H2,1-8H3,(H,36,37);/q;+1/p-1/b12-11+,15-9+,19-10+,27-20+;/t24-,25+,26-,30+,31+,32-;/m1./s1	[Na+].[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\\C3=C(\\C)C(=O)\\C=C\\C(C)=C\\C=C\\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O	C32H43NaO7	562.66940	PIQXLCRSDXWNHI-DKNHMXAFSA-M				pmid	8778241;	;formula	C32H43NaO7
chebi:85770				phosphatidylcholine 42:8		GPCho(42:8)	PC(42:8)	858.1776	phosphatidylcholine(42:8)	C50H84NO8P	PC 42:8	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O		chebi:57643		formula	C50H84NO8P
chebi:124529				1-[[(2S,3R)-8-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C30H40FN5O5	569.669	InChI=1S/C30H40FN5O5/c1-19-16-36(20(2)18-37)28(38)25-15-24(33-29(39)32-22-7-5-4-6-8-22)13-14-26(25)41-27(19)17-35(3)30(40)34-23-11-9-21(31)10-12-23/h9-15,19-20,22,27,37H,4-8,16-18H2,1-3H3,(H,34,40)(H2,32,33,39)/t19-,20+,27-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO	ZRCDNGSFFJIYNS-IOKPGSKQSA-N				lincs	LSM-35971;	;formula	C30H40FN5O5
chebi:16408		chebi:15317	chebi:27312	chebi:10021		vomilenine		vomilenine	21alpha-hydroxy-22-norajmala-1,19-dien-17alpha-yl acetate	InChI=1S/C21H22N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-17,19-20,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,19+,20+,21+/m0/s1	C21H22N2O3	350.41106	[H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N=C35)[C@H](O)\\C2=C\\C	BERYBAUEDCRDKM-FDHUPVAHSA-N	Vomilenine		chebi:73080		kegg	C01761;	;formula	C21H22N2O3;	;cas	6880-50-8;	;patent	US2007212745;	;reaxys	6985044	9588723	53093;	;knapsack	C00024338	C00024322;	;pmid	18205139	10234858	11937349
chebi:52321				fecosterol ester		CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](C[C@@H]1CC3)OC([*])=O	425.66640	fecosterol esters	C29H45O2R		chebi:35915		formula	C29H45O2R
chebi:100220				N-[2-[(2S,5R,6S)-5-[[(2-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclohexanecarboxamide		C1CCC(CC1)C(=O)NCC[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3F	421.506	InChI=1S/C22H32FN3O4/c23-17-8-4-5-9-18(17)25-22(29)26-19-11-10-16(30-20(19)14-27)12-13-24-21(28)15-6-2-1-3-7-15/h4-5,8-9,15-16,19-20,27H,1-3,6-7,10-14H2,(H,24,28)(H2,25,26,29)/t16-,19+,20+/m0/s1	C22H32FN3O4	ABKGFAHRWOKBSI-PWIZWCRZSA-N				lincs	LSM-11597;	;formula	C22H32FN3O4
chebi:88817				3-Phenyl-1-propanol		Hydrocinnamic alcohol	3-Phenyl-1-Propanol	laquo gammaRaquo -phenylpropanol	Phenylpropanol	Hydrocinnamyl alcohol	3-Phenyl-N-propanol	3-Benzenepropanol	Phenyl-Propanol	3-phenylpropan-1-ol	Phenylpropylic alcohol	laquo gammaRaquo -phenylpropyl alcohol	InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2	Phenylpropyl alcohol	Dihydrocinnamal alcohol	VAJVDSVGBWFCLW-UHFFFAOYSA-N	3-Phenylpropanol	Benzylethyl alcohol	(3-Hydroxypropyl)benzene	Benzenepropanol, 9CI	gamma-Phenylpropanol	FEMA 2885	1-Hydroxy-3-phenylpropane	136.191	C1=CC=C(C=C1)CCCO	3-Phenylpropyl alcohol	3- Phenylprophyl alcohol	3-Phenylpropan-1-ol	3-PHENYL-PROPAN-(1)-OL	C9H12O	Benzenepropanol	3-Phenylpropanol-1				cas	122-97-4;	;hmdb	HMDB33962;	;knapsack	C00035115;	;formula	C9H12O;	;pmid	17314143	22242720
chebi:121592				2-[[(4-ethylphenyl)-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester		C15H21NO3S	295.399	CCC1=CC=C(C=C1)C(=O)NC(CCSC)C(=O)OC	VDOITQPDRSEOGY-UHFFFAOYSA-N	InChI=1S/C15H21NO3S/c1-4-11-5-7-12(8-6-11)14(17)16-13(9-10-20-3)15(18)19-2/h5-8,13H,4,9-10H2,1-3H3,(H,16,17)				lincs	LSM-33035;	;formula	C15H21NO3S
chebi:129697				(2S)-2-[(4R,5S)-8-(1-cyclopentenyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)CC4=CN=CN=C4)[C@@H](C)CO	InChI=1S/C25H34N4O4S/c1-18-13-29(19(2)16-30)34(31,32)25-9-8-22(21-6-4-5-7-21)10-23(25)33-24(18)15-28(3)14-20-11-26-17-27-12-20/h6,8-12,17-19,24,30H,4-5,7,13-16H2,1-3H3/t18-,19+,24-/m1/s1	486.629	C25H34N4O4S	FNMUPMBHEXPXEL-YDIMBITNSA-N		chebi:35618		lincs	LSM-41248;	;formula	C25H34N4O4S
chebi:66378				michaolide E		InChI=1S/C24H32O7/c1-13-8-7-9-14(2)12-18(28-16(4)25)20-15(3)23(27)30-21(20)22-24(6,31-22)19(11-10-13)29-17(5)26/h9-10,18-22H,3,7-8,11-12H2,1-2,4-6H3/b13-10+,14-9+/t18-,19-,20-,21+,22+,24+/m1/s1	(1aS,1bS,4aR,5R,7E,11E,14R,14aS)-7,11,14a-trimethyl-4-methylidene-3-oxo-1a,1b,3,4,4a,5,6,9,10,13,14,14a-dodecahydrooxireno[13,14]cyclotetradeca[1,2-b]furan-5,14-diyl diacetate	[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\\C(C)=C\\CC\\C(C)=C\\C[C@@H](OC(C)=O)[C@]1(C)O[C@@]21[H])OC(C)=O	432.50670	C24H32O7	NYMQSPKXPCCZKY-MXWKRVGCSA-N		chebi:37581	chebi:32955	chebi:47622		reaxys	11101589;	;formula	C24H32O7;	;pmid	17473465
chebi:130230				LSM-41779		CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CN=CC=C4	GUCNCJYSBNWKMH-JBRSBNLGSA-N	C25H31N3O2	InChI=1S/C25H31N3O2/c1-2-6-19-8-10-21(11-9-19)25-22-17-27(13-3-4-14-28(22)23(25)18-29)24(30)15-20-7-5-12-26-16-20/h2,5-12,16,22-23,25,29H,3-4,13-15,17-18H2,1H3/t22-,23+,25+/m0/s1	405.533				lincs	LSM-41779;	;formula	C25H31N3O2
chebi:88726				PC(22:1(13Z)/20:1(11Z))		Phosphatidylcholine(22:1/20:1)	GPCho(42:2)	(2-{[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-[(11Z)-icos-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	1-Erucoyl-2-eicosenoyl-sn-glycero-3-phosphocholine	C([C@@](COC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(22:1n9/20:1n9)	GPCho(22:1w9/20:1w9)	Lecithin	PC(22:1w9/20:1w9)	InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h20-23,48H,6-19,24-47H2,1-5H3/b22-20-,23-21-/t48-/m1/s1	PC(22:1n9/20:1n9)	GPCho(22:1/20:1)	GPCho(22:1n9/20:1n9)	Phosphatidylcholine(22:1w9/20:1w9)	Phosphatidylcholine(42:2)	C50H96NO8P	RDVFINNZTUFVCO-PIUCSNMVSA-N	870.275	PC aa C42:2	PC(42:2)	PC(22:1/20:1)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08570;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H96NO8P;	;pmid	24023812
chebi:9243				Sporidesmin		QTONANGUNATZOU-ICTVWZTPSA-N	InChI=1S/C18H20ClN3O6S2/c1-16-14(24)22-13-17(26,12(23)18(22,30-29-16)15(25)21(16)3)7-6-8(19)10(27-4)11(28-5)9(7)20(13)2/h6,12-13,23,26H,1-5H3/t12-,13-,16-,17-,18-/m1/s1	COc1c2N(C)[C@@H]3N4C(=O)[C@@]5(C)SS[C@]4([C@H](O)[C@]3(O)c2cc(Cl)c1OC)C(=O)N5C	473.954	Sporidesmin	C18H20ClN3O6S2				cas	1456-55-9;	;kegg	C10618;	;knapsack	C00002363;	;formula	C18H20ClN3O6S2
chebi:84694				alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/22:0)		1108.48200	IPRFVQMZNCETMH-YDIFVNDFSA-N	Gb3(d18:1/22:0)	N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosanamide	C58H109NO18	InChI=1S/C58H109NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-46(64)59-41(42(63)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)40-72-56-52(70)49(67)54(44(38-61)74-56)77-58-53(71)50(68)55(45(39-62)75-58)76-57-51(69)48(66)47(65)43(37-60)73-57/h33,35,41-45,47-58,60-63,65-71H,3-32,34,36-40H2,1-2H3,(H,59,64)/b35-33+/t41-,42+,43+,44+,45+,47-,48-,49+,50+,51+,52+,53+,54+,55-,56+,57+,58-/m0/s1	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC		chebi:36508		formula	C58H109NO18;	;lipid_maps_instance	LMSP0502AA04
chebi:83404				G-573		C17H14F2IN3O4	7-fluoro-3-[(2-fluoro-4-iodophenyl)amino]-N-[(2S)-2-hydroxypropoxy]furo[3,2-c]pyridine-2-carboxamide	C[C@H](O)CONC(=O)c1oc2c(F)cncc2c1Nc1ccc(I)cc1F	ZEZHPEIEEFTILY-QMMMGPOBSA-N	489.21200	InChI=1S/C17H14F2IN3O4/c1-8(24)7-26-23-17(25)16-14(10-5-21-6-12(19)15(10)27-16)22-13-3-2-9(20)4-11(13)18/h2-6,8,22,24H,7H2,1H3,(H,23,25)/t8-/m0/s1		chebi:35681	chebi:29347		pmid	20836753	25155755	23934108;	;formula	C17H14F2IN3O4;	;reaxys	13101316
chebi:69466				(2S,3S)-sulfated pterosin C		C[C@H]1[C@H](O)c2cc(C)c(CCOS(O)(=O)=O)c(C)c2C1=O	314.35400	InChI=1S/C14H18O6S/c1-7-6-11-12(14(16)9(3)13(11)15)8(2)10(7)4-5-20-21(17,18)19/h6,9,13,15H,4-5H2,1-3H3,(H,17,18,19)/t9-,13-/m0/s1	AJYKBYFVDNGNQI-ZANVPECISA-N	2-[(1S,2S)-1-Hydroxy-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl]ethyl hydrogen sulfate	C14H18O6S		chebi:24789		pmid	21899268;	;formula	C14H18O6S
chebi:127533				LSM-39091		InChI=1S/C23H31N3O5/c1-25-12-10-17-7-9-20(29-3)21(31-17)15-30-19-8-6-16(14-24)13-18(19)23(28)26(2)11-4-5-22(25)27/h6,8,13,17,20-21H,4-5,7,9-12,15H2,1-3H3/t17-,20+,21+/m0/s1	ARXXSDYOSSAWCH-IOMROCGXSA-N	C23H31N3O5	429.510	CN1CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC		chebi:24995		lincs	LSM-39091;	;formula	C23H31N3O5
chebi:109783				2-[(4-methylphenyl)sulfonylamino]acetic acid [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] ester		C19H20N2O5S	OWJIQEKTENFGED-UHFFFAOYSA-N	388.439	InChI=1S/C19H20N2O5S/c1-14-6-8-16(9-7-14)27(24,25)20-12-19(23)26-13-18(22)21-11-10-15-4-2-3-5-17(15)21/h2-9,20H,10-13H2,1H3	CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)OCC(=O)N2CCC3=CC=CC=C32		chebi:23643		lincs	LSM-21211;	;formula	C19H20N2O5S
chebi:103599				N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C30H45N3O7S	IVNRRFOIDKKMKL-KOBSQPAKSA-N	InChI=1S/C30H45N3O7S/c1-21-18-33(22(2)20-34)30(35)27-17-24(31-41(36,37)26-13-11-25(38-6)12-14-26)10-15-28(27)40-23(3)9-7-8-16-39-29(21)19-32(4)5/h10-15,17,21-23,29,31,34H,7-9,16,18-20H2,1-6H3/t21-,22+,23+,29-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C	591.761		chebi:24995		lincs	LSM-14943;	;formula	C30H45N3O7S
chebi:116936				2,6-diamino-4-(1-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile		282.365	InChI=1S/C15H14N4S/c1-9(10-5-3-2-4-6-10)13-11(7-16)14(18)20-15(19)12(13)8-17/h2-6,9,13H,18-19H2,1H3	C15H14N4S	CC(C1C(=C(SC(=C1C#N)N)N)C#N)C2=CC=CC=C2	BRD-A02033528	NOCKQMOIGSIBGQ-UHFFFAOYSA-N	2,6-diamino-4-(1-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile		chebi:18379		lincs	LSM-28385;	;formula	C15H14N4S
chebi:30037		chebi:29686	chebi:15205		taxa-4,11-diene		FRJSECSOXKQMOD-HQRMLTQVSA-N	Taxa-4(5),11(12)-diene	InChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m0/s1	C20H32	272.46808	taxa-4,11-diene	Taxa-4,11-diene	[H][C@]12CCC(C)=C(CC[C@]3(C)CCC=C(C)[C@@]3([H])C1)C2(C)C				kegg	C11894;	;formula	C20H32;	;lipid_maps_instance	LMPR0104390002;	;cas	163594-75-0;	;reaxys	10366609;	;knapsack	C00000900
chebi:31822				mercaptopurine hydrate		mercaptopurine monohydrate	Mercaptopurine hydrate	1,7-dihydro-6H-purine-6-thione hydrate	O.S=c1[nH]cnc2nc[nH]c12	InChI=1S/C5H4N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);1H2	1,7-dihydro-6H-purine-6-thione monohydrate	170.19350	1,7-dihydro-6H-purine-6-thione--water (1/1)	6-Mercaptopurine monohydrate	WFFQYWAAEWLHJC-UHFFFAOYSA-N	C5H4N4S.H2O	6-Mercaptopurine hydrate	C5H6N4OS				cas	6112-76-1;	;kegg	D00161;	;formula	C5H6N4OS	C5H4N4S.H2O;	;patent	US2721866;	;beilstein	10466538;	;drugbank	DB01033
chebi:112086				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C26H41N3O5	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@H]1C)C)OC)C	InChI=1S/C26H41N3O5/c1-6-11-29-15-18(2)24(32-5)16-28(4)26(31)22-8-7-21(14-23(22)34-17-19(29)3)27-25(30)20-9-12-33-13-10-20/h7-8,14,18-20,24H,6,9-13,15-17H2,1-5H3,(H,27,30)/t18-,19-,24+/m1/s1	YETRFLOTOCCFGD-IECBHUPTSA-N	475.622		chebi:24995		lincs	LSM-23499;	;formula	C26H41N3O5
chebi:132149				prostaglandin D3(1-)		ANOICLBSJIMQTA-WXGBOJPQSA-M	[C@@H]1([C@H](CC([C@@H]1/C=C/[C@H](C/C=C\\CC)O)=O)O)C/C=C\\CCCC([O-])=O	C20H29O5	349.442	prostaglandin D3	InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1	PGD3(1-)	(5Z,13E,15S,17Z)-9alpha,15-dihydroxy-11-oxoprosta-5,13,17-trien-1-oate		chebi:59326		formula	C20H29O5
chebi:72552				Ins-1-P-Cer(d18:0/30:0)(1-)		IPC-A 18:0/30:0	inositol-P-ceramide-A (C30)	(2S,3R)-3-hydroxy-2-(triacontanoylamino)octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	IPC-A (C30)	C54H107NO11P	InChI=1S/C54H108NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-48(57)55-46(47(56)43-41-39-37-35-33-31-16-14-12-10-8-6-4-2)45-65-67(63,64)66-54-52(61)50(59)49(58)51(60)53(54)62/h46-47,49-54,56,58-62H,3-45H2,1-2H3,(H,55,57)(H,63,64)/p-1/t46-,47+,49-,50-,51+,52+,53+,54-/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	IPC-1 (C30)	ZDSHRWXBRBAPCV-QAFRALNUSA-M	inositol-P-ceramide-A (18:0/30:0)	977.40180		chebi:64941		formula	C54H107NO11P
chebi:43685				(4R)-3-[(1R,3S)-1-hydroxy-3-\{[(3-hydroxy-2-methylphenyl)carbonyl]amino\}-2-oxo-4-phenylbutyl]-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide		C32H37N3O5S	InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,28,31,36,40H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,28+,31+/m0/s1	3-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL-BUTYRYL]-5,5- DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID 2-METHYL-BENZYLAMIDE	(4R)-3-[(1R,3S)-1-hydroxy-3-{[(3-hydroxy-2-methylphenyl)carbonyl]amino}-2-oxo-4-phenylbutyl]-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide	WPVYXAHRMQZVED-BOBPPRSMSA-N	[H]Oc1c([H])c([H])c([H])c(C(=O)N([H])[C@]([H])(C(=O)[C@@]([H])(O[H])N2C([H])([H])SC(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C(=O)N([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2C([H])([H])[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c1C([H])([H])[H]	575.71940		chebi:48881		pdbechem	K64;	;formula	C32H37N3O5S
chebi:50541				(S)-trans-N-methylcanadine		354.41960	C21H24NO4	InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22+/m0/s1	(7R,13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium	IPABSWBNWMXCHM-HTAPYJJXSA-N	[H][C@@]12Cc3ccc(OC)c(OC)c3C[N@@+]1(C)CCc1cc3OCOc3cc21		chebi:16512		beilstein	4239337;	;formula	C21H24NO4
chebi:105492				3-amino-N-cyclopentyl-6-thiophen-2-yl-2-thieno[2,3-b]pyridinecarboxamide		343.469	C17H17N3OS2	C1CCC(C1)NC(=O)C2=C(C3=C(S2)N=C(C=C3)C4=CC=CS4)N	HTUWAYYTRCAGAL-UHFFFAOYSA-N	InChI=1S/C17H17N3OS2/c18-14-11-7-8-12(13-6-3-9-22-13)20-17(11)23-15(14)16(21)19-10-4-1-2-5-10/h3,6-10H,1-2,4-5,18H2,(H,19,21)				lincs	LSM-16855;	;formula	C17H17N3OS2
chebi:4932		chebi:65882		eupatilin		InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3	COc1ccc(cc1OC)-c1cc(=O)c2c(O)c(OC)c(O)cc2o1	Eupatilin	DRRWBCNQOKKKOL-UHFFFAOYSA-N	2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one	5,7-dihydroxy-3',4',6-trimethoxyflavone	C18H16O7	344.31540	2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one		chebi:27124		kegg	C10040;	;formula	C18H16O7	344.31540;	;cas	22368-21-4;	;pmid	856983	19663482	23118554	23292941	17404061;	;knapsack	C00003845;	;reaxys	1354453
chebi:75146				monomethyl succinate		butanedioic acid monomethyl ester	C5H8O4	3-carbomethoxypropanoic acid	methyl hydrogen succinate	butanedioic acid, 1-methyl ester	4-methoxy-4-oxobutanoic acid	succinic acid, monomethyl ester	132.11460	JDRMYOQETPMYQX-UHFFFAOYSA-N	succinic acid monomethyl ester	succinic acid 4-methyl ester	butanedioic acid 1-methyl ester	InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)	COC(=O)CCC(O)=O		chebi:36244		cas	3878-55-5;	;patent	CN101823961;	;pmid	3047128	7733255	8293819	9697158	7979832	12369722	12145163	6712257	7857680	7710767	7712680	1322278;	;formula	C5H8O4;	;reaxys	1722669
chebi:64238				(6E)-8-hydroxygeranial		WTWGQWLNUNSMGM-TXFIJWAUSA-N	trans,trans-8-hydroxy-3,7-dimethylocta-2,6-dienal	InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-7,12H,3-4,8H2,1-2H3/b9-6+,10-5+	168.23280	(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienal	(6E)-8-hydroxygeranial	C10H16O2	C\\C(CO)=C/CC\\C(C)=C\\C=O	(E,E)-8-hydroxy-3,7-dimethylocta-2,6-dienal		chebi:51688	chebi:26244		metacyc	CPD-9977;	;formula	C10H16O2;	;reaxys	4370020
chebi:8227				Pinosylvin methyl ether		InChI=1S/C15H14O2/c1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12/h2-11,16H,1H3/b8-7+	5-Methoxy-3-stilbenol	JVIXPWIEOVZVJC-BQYQJAHWSA-N	COc1cc(O)cc(\\C=C\\c2ccccc2)c1	226.271	Pinosylvin methyl ether	C15H14O2				cas	35302-70-6;	;kegg	C10276;	;knapsack	C00002898;	;formula	C15H14O2
chebi:125777				(2R)-2-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		OJORFHMACFRWQB-GNMOFYLKSA-N	C28H37N3O6S	InChI=1S/C28H37N3O6S/c1-20-15-31(21(2)18-32)38(33,34)28-11-9-22(7-6-12-29(3)4)13-26(28)37-27(20)17-30(5)16-23-8-10-24-25(14-23)36-19-35-24/h8-11,13-14,20-21,27,32H,12,15-19H2,1-5H3/t20-,21-,27+/m1/s1	543.677	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO				lincs	LSM-37346;	;formula	C28H37N3O6S
chebi:125359				1,2,3,4-tetrahydronaphthalen-2-amine		C1CC2=CC=CC=C2CC1N	C10H13N	147.217	LCGFVWKNXLRFIF-UHFFFAOYSA-N	InChI=1S/C10H13N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10H,5-7,11H2				lincs	LSM-36833;	;formula	C10H13N
chebi:82204				(4R)-7-Hydroxy-4-isopropenyl-7-methyl-2-oxo-oxepanone		(4R)-7-Hydroxy-4-isopropenyl-7-methyloxepan-2-one	InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10?/m1/s1	C10H16O3	ZZVPZXLETLTSEB-HNHGDDPOSA-N	CC(=C)[C@@H]1CCC(C)(O)OC(=O)C1	184.23220		chebi:25000		kegg	C19079;	;formula	C10H16O3
chebi:72341				O-(2-aminoethyl)-L-serine		InChI=1S/C5H12N2O3/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1	SLTGLTLBIVDQKE-BYPYZUCNSA-N	O-(2-aminoethyl)-L-serine	(L)-3-(2-Aminoethoxy)alanine	(S)-2-amino-3-(2-aminoethoxy)propionic acid	L-3-(2-aminoethoxy)alanine	L-4-oxalysine	(S)-2-amino-3-(2-aminoethoxy)propanoic acid	C5H12N2O3	NCCOC[C@H](N)C(O)=O	148.16040		chebi:83822		cas	15219-97-3;	;pdbechem	OLZ;	;pmid	1479355	4876092	1807083	9698211	6815904;	;formula	C5H12N2O3;	;reaxys	4243647
chebi:98334				(3R)-2-[(R)-tert-butylsulfinyl]-N-cyclobutyl-4-[3-[4-(dimethylcarbamoyl)phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		588.762	C33H40N4O4S	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C(=O)N(C)C)C(=O)NC5CCC5	InChI=1S/C33H40N4O4S/c1-33(2,3)42(41)37-20-25-19-27(31(39)34-26-10-7-11-26)35-30(29(25)28(37)16-17-38)24-9-6-8-23(18-24)21-12-14-22(15-13-21)32(40)36(4)5/h6,8-9,12-15,18-19,26,28,38H,7,10-11,16-17,20H2,1-5H3,(H,34,39)/t28-,42-/m1/s1	XRIKJANOQKUWJP-VOLSFDEHSA-N				lincs	LSM-9713;	;formula	C33H40N4O4S
chebi:119288				LSM-30737		InChI=1S/C33H39N3O5S/c1-22-11-10-13-26(17-22)42(39,40)34(4)19-30-23(2)18-36(24(3)20-37)33(38)32-31(27-14-7-6-12-25(27)21-41-30)28-15-8-9-16-29(28)35(32)5/h6-17,23-24,30,37H,18-21H2,1-5H3/t23-,24-,30+/m0/s1	IDJKSNHJPUPXKA-FOUYOVOOSA-N	589.747	C33H39N3O5S	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-30737;	;formula	C33H39N3O5S
chebi:75221				sodium metavanadate		Sodium vanadate	NaO3V	121.92950	[Na+].[O-][V](=O)=O	Sodium trioxovanadate	sodium oxido(dioxo)vanadium	Vanadic acid, monosodium salt	InChI=1S/Na.3O.V/q+1;;;-1;	CMZUMMUJMWNLFH-UHFFFAOYSA-N	Sodium vanadium oxide	Sodium vanadate(V)	NaVO3				wikipedia	Sodium_metavanadate;	;cas	13718-26-8;	;pmid	23456093	22119111	21909513	21347609	23576171	21056100	23608074	3659548	23524879	23557781	22432801	22691769;	;formula	NaO3V;	;reaxys	11324781	15990953
chebi:124854				4-fluoro-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		DERWQPYGNBVBMF-LRAJWGHMSA-N	C22H28FN3O5S	465.540	InChI=1S/C22H28FN3O5S/c1-14-12-26(15(2)13-27)22(28)19-10-17(6-9-20(19)31-21(14)11-24-3)25-32(29,30)18-7-4-16(23)5-8-18/h4-10,14-15,21,24-25,27H,11-13H2,1-3H3/t14-,15+,21-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H]1CNC)[C@@H](C)CO		chebi:35358		lincs	LSM-36296;	;formula	C22H28FN3O5S
chebi:100068				2-[(3S,6aS,8S,10aS)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		BTHNBOLPOQRYCE-BAMDZGJYSA-N	495.634	InChI=1S/C24H37N3O6S/c28-19-16-27(34(30,31)21-7-3-1-4-8-21)22-10-9-20(33-23(22)18-32-17-19)15-24(29)25-11-14-26-12-5-2-6-13-26/h1,3-4,7-8,19-20,22-23,28H,2,5-6,9-18H2,(H,25,29)/t19-,20-,22-,23+/m0/s1	C1CCN(CC1)CCNC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3S(=O)(=O)C4=CC=CC=C4)O	C24H37N3O6S		chebi:35358		lincs	LSM-11447;	;formula	C24H37N3O6S
chebi:28206		chebi:19269	chebi:844		2'-hydroxyisoflavones		C15HO3R9	2'-Hydroxyisoflavone	a 2'-hydroxyisoflavone	Oc1c([*])c([*])c([*])c([*])c1-c1c([*])oc2c([*])c([*])c([*])c([*])c2c1=O	229.16660		chebi:38755		kegg	C02921;	;metacyc	2-Hydroxyisoflavones;	;formula	C15HO3R9
chebi:67525				archazolid F		CNC(=O)O[C@@H](CC(C)C)c1nc(cs1)[C@H]1OC(=O)C\\C=C\\C(C)=C\\[C@@H](O)[C@@H](C)\\C=C(C)/C=C(C)\\C=C\\[C@@H](O)[C@H](C)[C@H](OC)\\C(C)=C\\C=C\\[C@@H]1C	C41H60N2O7S	WRJITTKUXGEQBF-KJKBHKFMSA-N	InChI=1S/C41H60N2O7S/c1-25(2)20-36(49-41(47)42-10)40-43-33(24-51-40)39-30(7)16-13-15-29(6)38(48-11)32(9)34(44)19-18-27(4)21-28(5)22-31(8)35(45)23-26(3)14-12-17-37(46)50-39/h12-16,18-19,21-25,30-32,34-36,38-39,44-45H,17,20H2,1-11H3,(H,42,47)/b14-12+,16-13+,19-18+,26-23+,27-21-,28-22-,29-15+/t30-,31-,32-,34+,35+,36-,38+,39-/m0/s1	724.98900	(3E)-iso-archazolid B		chebi:25106		pmid	21513292;	;formula	C41H60N2O7S
chebi:103955				3-(5-bromo-2-furanyl)-N-[3-(4-morpholinyl)propyl]-2-propenamide		343.216	XLUVCBOJTSJKTB-UHFFFAOYSA-N	InChI=1S/C14H19BrN2O3/c15-13-4-2-12(20-13)3-5-14(18)16-6-1-7-17-8-10-19-11-9-17/h2-5H,1,6-11H2,(H,16,18)	C14H19BrN2O3	C1COCCN1CCCNC(=O)C=CC2=CC=C(O2)Br				lincs	LSM-15308;	;formula	C14H19BrN2O3
chebi:17405		chebi:1928	chebi:20474		4-pyridoxic acid		4-pyridoxinic acid	4-Pyridoxic acid	4-Pyridoxate	InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)	4-pyridoxinecarboxylic acid	HXACOUQIXZGNBF-UHFFFAOYSA-N	3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid	Cc1ncc(CO)c(C(O)=O)c1O	3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid	4-pyridoxylic acid	C8H9NO4	2-methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine	pyridoxic acid	183.16140				cas	82-82-6;	;kegg	C00847;	;hmdb	HMDB00017;	;formula	C8H9NO4;	;beilstein	384006;	;metacyc	CPD-1112;	;reaxys	384006;	;pmid	22770225	8505768	2580028
chebi:119347				LSM-30796		454.560	CCOC(=O)N(C)C[C@H]1[C@H](CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO1)[C@H](C)CO)C	SVRUDDLQEWNAQN-GLDPYIMESA-N	C26H34N2O5	InChI=1S/C26H34N2O5/c1-5-32-26(31)27(4)15-24-18(2)14-28(19(3)16-29)25(30)23-13-9-8-12-22(23)21-11-7-6-10-20(21)17-33-24/h6-13,18-19,24,29H,5,14-17H2,1-4H3/t18-,19+,24-/m0/s1				lincs	LSM-30796;	;formula	C26H34N2O5
chebi:112299				4-(4-bromophenyl)-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione		CC1=CC=C(C=C1)OCC2=NNC(=S)N2C3=CC=C(C=C3)Br	C16H14BrN3OS	InChI=1S/C16H14BrN3OS/c1-11-2-8-14(9-3-11)21-10-15-18-19-16(22)20(15)13-6-4-12(17)5-7-13/h2-9H,10H2,1H3,(H,19,22)	376.272	MURJKRIXESYAJG-UHFFFAOYSA-N				lincs	LSM-23711;	;formula	C16H14BrN3OS
chebi:131026				1-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	InChI=1S/C21H34N4O6S/c1-13(2)22-21(28)23-16-7-8-18-17(9-16)20(27)25(15(4)12-26)10-14(3)19(31-18)11-24(5)32(6,29)30/h7-9,13-15,19,26H,10-12H2,1-6H3,(H2,22,23,28)/t14-,15-,19+/m1/s1	470.585	IGDQWSJWXZKUIQ-CLCXKQKWSA-N	C21H34N4O6S		chebi:35618		lincs	LSM-42574;	;formula	C21H34N4O6S
chebi:65061				2,5-diketopiperazines		112.087	[*]C1NC(=O)C([*])NC1=O	cyclodipeptide	2,5-diazacyclohexane-1,4-diones	cyclodipeptides	2,5-dioxopiperazines	C4H4N2O2R2		chebi:46761	chebi:24613		wikipedia	Diketopiperazine;	;formula	C4H4N2O2R2
chebi:74369				phosphatidylinositol 32:1(1-)		phosphatidylinositol(32:1)	C41H76O13P	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	PI(32:1)	PI 32:1	807.5023169		chebi:57880		formula	C41H76O13P
chebi:8039				Phalaenopsine T		Phalaenopsine T	COC(=O)C[C@](O)(Cc1ccccc1)C(=O)OC[C@H]1CCN2CCC[C@@H]12	DGURJYWVIFRGSZ-FUHIMQAGSA-N	C20H27NO5	361.433	InChI=1S/C20H27NO5/c1-25-18(22)13-20(24,12-15-6-3-2-4-7-15)19(23)26-14-16-9-11-21-10-5-8-17(16)21/h2-4,6-7,16-17,24H,5,8-14H2,1H3/t16-,17+,20-/m1/s1				cas	23412-97-7;	;kegg	C10361;	;knapsack	C00002106;	;formula	C20H27NO5
chebi:91153				1-cyano-8-(methylsulfinyl)octane		XGRYRNQISNOEGY-UHFFFAOYSA-N	8-(methylsulfinyl)octyl cyanide	201.330	C(CCCCS(C)=O)CCCC#N	InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3	8-MeSO-octyl-CN	9-(methanesulfinyl)nonanenitrile	C10H19NOS	9-methylsulfinylnonanenitrile		chebi:80291		reaxys	7914995;	;formula	C10H19NOS;	;pmid	25457500
chebi:1237				oxazolidin-2-one		IZXIZTKNFFYFOF-UHFFFAOYSA-N	C3H5NO2	O=C1NCCO1	1,3-oxazolidin-2-one	87.07730	InChI=1S/C3H5NO2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)		chebi:23003		wikipedia	2-Oxazolidone;	;kegg	C06695;	;formula	C3H5NO2;	;cas	497-25-6;	;reaxys	106251;	;pmid	23673614
chebi:127870				1-[[(2R,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-1-cyclopentyl-3-propan-2-ylurea		FQHHBQGTLDJKSJ-PCCBWWKXSA-N	387.517	InChI=1S/C22H33N3O3/c1-15(2)23-22(28)24(18-11-7-8-12-18)13-19-21(17-9-5-4-6-10-17)20(14-26)25(19)16(3)27/h4-6,9-10,15,18-21,26H,7-8,11-14H2,1-3H3,(H,23,28)/t19-,20-,21+/m0/s1	C22H33N3O3	CC(C)NC(=O)N(C[C@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C3CCCC3				lincs	LSM-39426;	;formula	C22H33N3O3
chebi:66901				ivacaftor		N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide	ivacaftorum	C24H28N2O3	CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C	ivacaftor	PURKAOJPTOLRMP-UHFFFAOYSA-N	Kalydeco	VX-770	InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)	392.49070		chebi:29347		wikipedia	Ivacaftor;	;kegg	D09916;	;formula	C24H28N2O3;	;cas	873054-44-5;	;pmid	22739718	22508750	22047557	22723294	22543461	22618984	22383668	22698459	22499233	22293084	22768130;	;reaxys	11821038
chebi:36703				tetrachloro-1,4-benzoquinone		p-Chloranil	2,3,5,6-tetrachlorobenzo-1,4-quinone	C6Cl4O2	tetrachloroparabenzoquinone	alpha-chloranil	245.87380	chloranil	InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11	tetrachloro-1,4-benzoquinone	2,3,5,6-tetrachloro-p-benzoquinone	2,3,5,6-Tetrachlor-1,4-benzochinon	2,3,5,6-Tetrachloro-1,4-benzoquinone	UGNWTBMOAKPKBL-UHFFFAOYSA-N	ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O	tetrachloro-p-benzoquinone	2,3,5,6-tetrachloro-1,4-benzoquinone	2,3,5,6-tetrachloro-2,5-cyclohexadiene-1,4-dione	tetrachlorobenzoquinone	2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione		chebi:132124		cas	118-75-2;	;kegg	C18933;	;formula	C6Cl4O2;	;gmelin	50924;	;beilstein	393006;	;pmid	20797618	19408893	11864786
chebi:111233				3,4-dimethoxybenzoic acid [2-(3,4-dimethoxyphenyl)-2-oxoethyl] ester		C19H20O7	XDZZNXXRZYKSGM-UHFFFAOYSA-N	360.359	COC1=C(C=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=C2)OC)OC)OC	InChI=1S/C19H20O7/c1-22-15-7-5-12(9-17(15)24-3)14(20)11-26-19(21)13-6-8-16(23-2)18(10-13)25-4/h5-10H,11H2,1-4H3		chebi:76224		lincs	LSM-22689;	;formula	C19H20O7
chebi:109960				LSM-21387		BFKPGMXAQGECHU-IEGUWTFLSA-N	C25H32FN3O3	441.539	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)CC3=CC=CC=C3F)C)[C@@H](C)CO	InChI=1S/C25H32FN3O3/c1-5-8-19-11-21-24(27-12-19)32-23(17(2)13-29(25(21)31)18(3)16-30)15-28(4)14-20-9-6-7-10-22(20)26/h5-12,17-18,23,30H,13-16H2,1-4H3/t17-,18+,23-/m1/s1				lincs	LSM-21387;	;formula	C25H32FN3O3
chebi:75949				4-methyl-1,4-dihydropyridine-3,5-dicarbaldehyde		151.16260	malondialdehyde acetaldehyde	CC1C(C=O)=CNC=C1C=O	MDHDC	MAA	C8H9NO2	3,5-diformyl-4-methyl-1,4-dihydropyridine	GHUJOXJDUAROKJ-UHFFFAOYSA-N	4-methyl-1,4-dihydropyridine-3,5-dicarboxaldehyde	4-methyl-1,4-dihydro-3,5-pyridinedicarbaldehyde	4-methyl-1,4-dihydro-3,5-pyridinedicarboxaldehyde	4-methyl-1,4-dihydropyridine-3,5-dicarbaldehyde	InChI=1S/C8H9NO2/c1-6-7(4-10)2-9-3-8(6)5-11/h2-6,9H,1H3	MDA-AA		chebi:38124		pmid	9894024	25417811	24168430	26786003	23900424;	;formula	C8H9NO2;	;reaxys	1448209
chebi:122506				N-[(5R,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		InChI=1S/C25H37N3O6/c1-16-12-28(24(30)10-18-6-7-18)17(2)14-34-21-11-19(26-23(29)15-32-4)8-9-20(21)25(31)27(3)13-22(16)33-5/h8-9,11,16-18,22H,6-7,10,12-15H2,1-5H3,(H,26,29)/t16-,17+,22+/m1/s1	475.579	C25H37N3O6	GTQGGUJFCSCMSO-JLHGSKIFSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3		chebi:24995		lincs	LSM-33949;	;formula	C25H37N3O6
chebi:6884				Methylmethionine sulfonium salt		[Cl-].C[S+](C)CC[C@H](N)C(O)=O	Vitamin U	Methylmethionine sulfonium salt	Methylmethionine sulfonium chloride	InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1	199.700	C6H14NO2S.Cl	MYGVPKMVGSXPCQ-JEDNCBNOSA-N				cas	1115-84-0;	;kegg	D00177	C04078;	;formula	C6H14NO2S.Cl
chebi:95522				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methyl-1-piperazinyl)benzamide		MSGDIDWYZNYHQU-DRLORSAXSA-N	C28H43N7O4	541.687	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=C(C=C3)N4CCN(CC4)C)[C@H](C)CO	InChI=1S/C28H43N7O4/c1-21-17-34(22(2)19-36)27(37)6-5-11-35-25(16-29-30-35)20-39-26(21)18-32(4)28(38)23-7-9-24(10-8-23)33-14-12-31(3)13-15-33/h7-10,16,21-22,26,36H,5-6,11-15,17-20H2,1-4H3/t21-,22-,26+/m1/s1		chebi:24995		lincs	LSM-6901;	;formula	C28H43N7O4
chebi:96719				N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)C3=NC=CN=C3)[C@H](C)CO	514.639	InChI=1S/C26H34N4O5S/c1-18(2)7-6-8-21-9-10-25-23(13-21)35-24(16-29(5)26(32)22-14-27-11-12-28-22)19(3)15-30(20(4)17-31)36(25,33)34/h9-14,18-20,24,31H,7,15-17H2,1-5H3/t19-,20-,24-/m1/s1	C26H34N4O5S	ALBVOUUIQWHTKA-YOSAUDMPSA-N		chebi:37622		lincs	LSM-8098;	;formula	C26H34N4O5S
chebi:21746				1-malonylaminocyclopropanecarboxylic acid		N-malonyl-aminocyclopropane-1-carboxylic acid		chebi:18053		
chebi:26346				prostaglandins J		C5H4OR2	[*][C@H]1C=CC(=O)[C@@H]1[*]	80.08470	PGJ		chebi:26333	chebi:51689		formula	C5H4OR2
chebi:63803				(E)-2,3-didehydropristanoyl-CoA		InChI=1S/C40H70N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h16,23-27,29,32-34,38,49-50H,8-15,17-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/b28-16+/t26?,27?,29-,32-,33-,34+,38-/m1/s1	WLOASZHRLIOYIA-TXRROMTDSA-N	trans-2,3-didehydropristanoyl-CoA	3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-((2E)-2,6,10,14-tetramethylpentadec-2-enoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)	CC(C)CCCC(C)CCCC(C)CC\\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(E)-2,3-didehydropristanoyl-CoA	C40H70N7O17P3S	1046.00700	trans-2,3-dehydropristanoyl-CoA		chebi:33184	chebi:18100	chebi:51006	chebi:85348		formula	C40H70N7O17P3S
chebi:89354				PC(20:0/14:1(9Z))		C42H82NO8P	GPCho(34:1)	Phosphatidylcholine(20:0/14:1)	PC(34:1)	1-Arachidonyl-2-myristoleoyl-sn-glycero-3-phosphocholine	Lecithin	GPCho(20:0/14:1n5)	GPCho(20:0/14:1w5)	Phosphatidylcholine(20:0/14:1w5)	PC(20:0/14:1n5)	Phosphatidylcholine(20:0/14:1n5)	GPCho(20:0/14:1)	760.078	PC(20:0/14:1)	PC(20:0/14:1w5)	C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(34:1)	HUTFJQFEXOTHFG-LLVYEJTBSA-N	PC aa C34:1	(2-{[(2R)-3-(icosanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h13,15,40H,6-12,14,16-39H2,1-5H3/b15-13-/t40-/m1/s1		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08263;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H82NO8P;	;pmid	24023812
chebi:127837				(2S,3S,4R)-2-[[[(4-fluorophenyl)-oxomethyl]amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propyl-1-azetidinecarboxamide		C22H26FN3O3	399.459	CCCNC(=O)N1[C@@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=C(C=C3)F	InChI=1S/C22H26FN3O3/c1-2-12-24-22(29)26-18(13-25-21(28)16-8-10-17(23)11-9-16)20(19(26)14-27)15-6-4-3-5-7-15/h3-11,18-20,27H,2,12-14H2,1H3,(H,24,29)(H,25,28)/t18-,19+,20+/m1/s1	MJDWAAMJSXRTDT-AABGKKOBSA-N				lincs	LSM-39393;	;formula	C22H26FN3O3
chebi:28867		chebi:7701	chebi:21972		O-propanoylcarnitine		Propionyl carnitine	O-Propionylcarnitine	Propionylcarnitine	C10H19NO4	InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3	217.26220	CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	O-Propanoylcarnitine	UFAHZIUFPNSHSL-UHFFFAOYSA-N	3-(propionyloxy)-4-(trimethylammonio)butanoate	3-Carboxy-N,N,N-trimethyl-2-(1-oxopropoxy)-1-propanaminium inner salt		chebi:17387		kegg	C03017;	;hmdb	HMDB00824;	;formula	C10H19NO4;	;beilstein	4137829;	;reaxys	4137829;	;pmid	22770225
chebi:110514				N-[(1S,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		OYAAAFLFGWLAPV-KCLKCTNDSA-N	C24H26N2O7	InChI=1S/C24H26N2O7/c1-26(2)22(28)10-15-9-17-16-8-14(4-6-18(16)33-23(17)21(11-27)32-15)25-24(29)13-3-5-19-20(7-13)31-12-30-19/h3-8,15,17,21,23,27H,9-12H2,1-2H3,(H,25,29)/t15-,17+,21-,23-/m0/s1	CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5	454.473				lincs	LSM-21961;	;formula	C24H26N2O7
chebi:68779				pochonin D		C18H25ClO5	ORHHYYURWFAEDQ-QFXXITGJSA-N	356.84100	[H]OC1C([H])C(O[H])C2C(C1Cl)C([H])([H])C(=O)\\C([H])=C([H])\\C([H])([H])C([H])([H])\\C([H])=C([H])\\C([H])([H])C([H])(OC2=O)C([H])([H])[H]	InChI=1S/C18H25ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5-6,8,11,13-17,21-22H,2,4,7,9-10H2,1H3/b5-3+,8-6+				chemspider	9101420;	;pmid	19101477;	;formula	C18H25ClO5
chebi:89251				1-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-2-[(11Z)-octadecenoyl]-sn-glycero-3-phospho-1D-myo-inositol		PI(20:4(8Z,11Z,14Z,17Z)/18:1(11Z))	1-(8Z,11Z,14Z,17Z-Eicosapentaenoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(20:4n3/18:1n7)	885.114	VIGFKXLWKPBIQI-LIIRBWKMSA-N	PI(20:4w3/18:1w7)	PIno(20:4n3/18:1n7)	Phosphatidylinositol(20:4w3/18:1w7)	PIno(20:4w3/18:1w7)	C(C/C=C\\CCCCCC)CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)=O	PIno(38:5)	PI(38:5)	PIno(20:4/18:1)	(2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-{[(11Z)-octadec-11-enoyl]oxy}propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	Phosphatidylinositol(38:5)	PI(20:4n3/18:1n7)	[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(20:4/18:1)	C47H81O13P	Phosphatidylinositol(20:4/18:1)	InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,22-23,39,42-47,50-54H,3-4,6,8-10,12,15,18,20-21,24-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,16-14-,19-17-,23-22-/t39-,42-,43-,44+,45-,46-,47-/m1/s1	1-Eicsoatetraenoyl-2-vaccenoyl-sn-glycero-3-phosphoinositol		chebi:16749		hmdb	HMDB09901;	;pmid	20671299;	;formula	C47H81O13P
chebi:99625				N-[(1R,3R,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		PPHZKQYZEIZDOF-OQBJRAFVSA-N	388.458	CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4	InChI=1S/C21H28N2O5/c1-23(2)20(26)10-14-9-16-15-8-13(22-19(25)7-12-3-4-12)5-6-17(15)28-21(16)18(11-24)27-14/h5-6,8,12,14,16,18,21,24H,3-4,7,9-11H2,1-2H3,(H,22,25)/t14-,16-,18-,21+/m1/s1	C21H28N2O5				lincs	LSM-11004;	;formula	C21H28N2O5
chebi:120757				6-(3,4-dimethoxyphenyl)-4-methoxy-1,3-dimethyl-8-cyclohepta[c]furanone		340.371	CC1=C2C(=CC(=CC(=O)C2=C(O1)C)C3=CC(=C(C=C3)OC)OC)OC	InChI=1S/C20H20O5/c1-11-19-15(21)8-14(10-18(24-5)20(19)12(2)25-11)13-6-7-16(22-3)17(9-13)23-4/h6-10H,1-5H3	C20H20O5	HBCRLHZCIKXVTG-UHFFFAOYSA-N				lincs	LSM-32199;	;formula	C20H20O5
chebi:50192				1,4-benzoquinone imine		C6H5NO	WELKBINNNXKQQS-UHFFFAOYSA-N	InChI=1S/C6H5NO/c7-5-1-3-6(8)4-2-5/h1-4,7H	N=C1C=CC(=O)C=C1	p-Benzoquinone imine	1,4-Benzoquinoneimine	107.11004	4-iminocyclohexa-2,5-dien-1-one	p-benzoquinone monoimine		chebi:50193		beilstein	1851461;	;cas	3009-34-5;	;formula	C6H5NO
chebi:106912				N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylmethanesulfonamide		513.692	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C	InChI=1S/C25H43N3O6S/c1-18-15-28(19(2)17-29)25(30)22-14-21(26(4)5)11-12-23(22)34-20(3)10-8-9-13-33-24(18)16-27(6)35(7,31)32/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19+,20-,24-/m0/s1	ORDOAKKGIRZCMJ-VKDGWMQASA-N	C25H43N3O6S		chebi:24995		lincs	LSM-18266;	;formula	C25H43N3O6S
chebi:116108				N-(6-methoxy-3-pyridinyl)-3-methyl-2-thiophenecarboxamide		DVJRBENVECQQBY-UHFFFAOYSA-N	CC1=C(SC=C1)C(=O)NC2=CN=C(C=C2)OC	248.302	C12H12N2O2S	InChI=1S/C12H12N2O2S/c1-8-5-6-17-11(8)12(15)14-9-3-4-10(16-2)13-7-9/h3-7H,1-2H3,(H,14,15)				lincs	LSM-27564;	;formula	C12H12N2O2S
chebi:69088				vestitol		COc1ccc(C2COc3cc(O)ccc3C2)c(O)c1	XRVFNNUXNVWYTI-UHFFFAOYSA-N	3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol	InChI=1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3	C16H16O4	272.29580		chebi:77002	chebi:35618		agr	IND20607797;	;cas	56701-24-7;	;pmid	20699571	22074222	21502738	23607483	17396779;	;formula	C16H16O4;	;reaxys	1393626
chebi:114119				N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide		QGQQAQHDJARTFG-RNHFSVANSA-N	InChI=1S/C27H40N2O6S/c1-19-16-29(20(2)18-30)36(32,33)26-10-9-23(21-7-5-4-6-8-21)15-24(26)35-25(19)17-28(3)27(31)22-11-13-34-14-12-22/h7,9-10,15,19-20,22,25,30H,4-6,8,11-14,16-18H2,1-3H3/t19-,20+,25+/m1/s1	C27H40N2O6S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	520.683		chebi:35618		lincs	LSM-25551;	;formula	C27H40N2O6S
chebi:113064				6-[(2-methoxyphenyl)methylsulfamoyl]-4-oxo-1H-quinoline-3-carboxylic acid		C18H16N2O6S	COC1=CC=CC=C1CNS(=O)(=O)C2=CC3=C(C=C2)NC=C(C3=O)C(=O)O	InChI=1S/C18H16N2O6S/c1-26-16-5-3-2-4-11(16)9-20-27(24,25)12-6-7-15-13(8-12)17(21)14(10-19-15)18(22)23/h2-8,10,20H,9H2,1H3,(H,19,21)(H,22,23)	388.396	VTWBDWZBNSLYDN-UHFFFAOYSA-N				lincs	LSM-24474;	;formula	C18H16N2O6S
chebi:114396				4-[[4-bromo-5-(4-morpholinyl)-2-furanyl]methylideneamino]phenol		C15H15BrN2O3	C1COCCN1C2=C(C=C(O2)C=NC3=CC=C(C=C3)O)Br	UTIOCIIPXALBEQ-UHFFFAOYSA-N	InChI=1S/C15H15BrN2O3/c16-14-9-13(10-17-11-1-3-12(19)4-2-11)21-15(14)18-5-7-20-8-6-18/h1-4,9-10,19H,5-8H2	351.195		chebi:23665		lincs	LSM-25856;	;formula	C15H15BrN2O3
chebi:72477				halistanol sulfonic acid F		[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](OS(O)(=O)=O)[C@@]4([H])C[C@H](OS(O)(=O)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(C)C(C)(C)CC	XUMJIMYIZJLITA-TZVJEUQOSA-N	702.93800	C30H54O12S3	InChI=1S/C30H54O12S3/c1-8-28(4,5)19(3)10-9-18(2)21-11-12-22-20-15-25(40-43(31,32)33)24-16-26(41-44(34,35)36)27(42-45(37,38)39)17-30(24,7)23(20)13-14-29(21,22)6/h18-27H,8-17H2,1-7H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)/t18-,19?,20+,21-,22+,23+,24-,25+,26+,27+,29-,30-/m1/s1		chebi:16158		formula	C30H54O12S3
chebi:35304				(2S,3R)-3-geranyl-2,3-dihydro-2,N(alpha)-cyclo-L-tryptophan		(2S,3aR,8aS)-3a-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-2-carboxylic acid	3'-geranyl-2',N2-cyclotryptophan	RHTZDVPVGDDBTM-SQSKXRONSA-N	InChI=1S/C21H28N2O2/c1-14(2)7-6-8-15(3)11-12-21-13-18(19(24)25)23-20(21)22-17-10-5-4-9-16(17)21/h4-5,7,9-11,18,20,22-23H,6,8,12-13H2,1-3H3,(H,24,25)/b15-11+/t18-,20+,21+/m0/s1	3'-geranyl-2',3'-dihydro-2',N2-cyclo-L-tryptophan	[H][C@@]12N[C@@H](C[C@]1(C\\C=C(/C)CCC=C(C)C)c1ccccc1N2)C(O)=O	C21H28N2O2	340.45930		chebi:25384		resid	AA0408;	;formula	C21H28N2O2
chebi:47322				N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide		N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide	NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12	CKI-7	285.75000	OGKYMFFYOWUTKV-UHFFFAOYSA-N	C11H12ClN3O2S	CKI 7	InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2		chebi:35358		pdbechem	CKI;	;formula	C11H12ClN3O2S;	;drugbank	DB03693;	;cas	120615-25-0;	;patent	US4943581;	;reaxys	13642444
chebi:120935				1-[[2-(3-chlorophenyl)-5-methyl-4-oxazolyl]methyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-piperidinecarboxamide		InChI=1S/C27H30ClN3O4/c1-17(19-8-9-24-25(14-19)34-12-11-33-24)29-26(32)21-6-4-10-31(15-21)16-23-18(2)35-27(30-23)20-5-3-7-22(28)13-20/h3,5,7-9,13-14,17,21H,4,6,10-12,15-16H2,1-2H3,(H,29,32)	PHMBDSDPJJTNFK-UHFFFAOYSA-N	CC1=C(N=C(O1)C2=CC(=CC=C2)Cl)CN3CCCC(C3)C(=O)NC(C)C4=CC5=C(C=C4)OCCO5	495.999	C27H30ClN3O4				lincs	LSM-32378;	;formula	C27H30ClN3O4
chebi:98676				2-[(2S,5R,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	450.526	InChI=1S/C22H27FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-9,12,15,18,20-21,25-26H,10-11,13-14H2,1H3,(H,24,27)/t15-,18+,20-,21-/m1/s1	YLLZUOSUTCBCJJ-NSGGIEJNSA-N	C22H27FN2O5S				lincs	LSM-10055;	;formula	C22H27FN2O5S
chebi:80756				Distigmine		CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc1ccc[n+](C)c1	C22H32N4O4	InChI=1S/C22H32N4O4/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20/h9-14,17-18H,5-8,15-16H2,1-4H3/q+2	416.51390	AHZBEVXBKNYXPU-UHFFFAOYSA-N				cas	17299-00-2;	;kegg	C16823;	;formula	C22H32N4O4
chebi:87714				(R)-prasugrel hydrochloride		2-(acetyloxy)-5-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium chloride	5-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate hydrochloride	JALHGCPDPSNJNY-FSRHSHDFSA-N	Cl.N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@H](C3=C(C=CC=C3)F)C(=O)C4CC4	C20H21ClFNO3S	409.904	InChI=1S/C20H20FNO3S.ClH/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21;/h2-5,10,13,19H,6-9,11H2,1H3;1H/t19-;/m1./s1				formula	C20H21ClFNO3S
chebi:127607				2-(dimethylamino)-1-[(2S,3R)-2-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		367.465	C17H25N3O4S	InChI=1S/C17H25N3O4S/c1-18(2)9-15(22)19-11-17(12-19)16(13-7-5-4-6-8-13)14(10-21)20(17)25(3,23)24/h4-8,14,16,21H,9-12H2,1-3H3/t14-,16-/m1/s1	CN(C)CC(=O)N1CC2(C1)[C@@H]([C@H](N2S(=O)(=O)C)CO)C3=CC=CC=C3	ZCHHZBZNAHNPFR-GDBMZVCRSA-N				lincs	LSM-39164;	;formula	C17H25N3O4S
chebi:27764		chebi:1452		3-aminobenzenesulfonic acid		173.19072	InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)	aniline-m-sulfonic acid	C6H7NO3S	Nc1cccc(c1)S(O)(=O)=O	ZAJAQTYSTDTMCU-UHFFFAOYSA-N	m-anilinesulfonic acid	Metanilic acid	m-sulfanilic acid	1-aminobenzene-3-sulfonic acid	m-Aminobenzenesulfonic acid	3-aminobenzenesulfonic acid	3-Aminobenzenesulfonic acid		chebi:33557		beilstein	473264;	;cas	121-47-1;	;kegg	C06334;	;gmelin	407267;	;formula	C6H7NO3S
chebi:6894				Methysergide maleate		C21H27N3O2.C4H4O4	Sansert (TN)	Methysergide maleate				cas	129-49-7;	;kegg	D00681;	;formula	C21H27N3O2.C4H4O4
chebi:110544				3-fluoro-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C	C27H36FN3O4	InChI=1S/C27H36FN3O4/c1-6-12-31-15-18(2)25(34-5)16-30(4)27(33)23-14-22(10-11-24(23)35-17-19(31)3)29-26(32)20-8-7-9-21(28)13-20/h7-11,13-14,18-19,25H,6,12,15-17H2,1-5H3,(H,29,32)/t18-,19+,25-/m1/s1	PVKMDQXGIZYRFS-HHJKRLRDSA-N	485.592		chebi:24995		lincs	LSM-21991;	;formula	C27H36FN3O4
chebi:83101				coprogen		CC(=O)N[C@H]1CCCN(O[Fe]2ON(CCC[C@@H]3NC(=O)[C@H](CCCN(O2)C(=O)\\C=C(C)\\CCOC1=O)NC3=O)C(=O)\\C=C(/C)CCO)C(=O)\\C=C(/C)CCO	C35H53FeN6O13	821.67300	iron(3+) (3E)-5-[{3-[(2S,5S)-5-(3-{[(2E)-5-hydroxy-3-methylpent-2-enoyl](oxido)amino}propyl)-3,6-dioxopiperazin-2-yl]propyl}(oxido)amino]-3-methyl-5-oxopent-3-en-1-yl N(2)-acetyl-N(5)-[(2E)-5-hydroxy-3-methylpent-2-enoyl]-N(5)-oxido-L-ornithinate	[(3E)-5-[(hydroxy-kappaO){3-[(2S,5S)-5-(3-{(hydroxy-kappaO)[(2E)-5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]amino}propyl)-3,6-dioxopiperazin-2-yl]propyl}amino]-3-methyl-5-(oxo-kappaO)pent-3-en-1-yl N(2)-acetyl-N(5)-hydroxy-kappaO-N(5)-[(2E)-5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]-L-ornithinatato(3-)]iron		chebi:84688		pmid	19700391	16345131	23349056	13031649	2951253;	;agr	IND500668911;	;pdbechem	CPO;	;formula	C35H53FeN6O13;	;cas	31418-71-0;	;drugbank	DB01747;	;metacyc	CPD0-621;	;reaxys	7408370
chebi:27904		chebi:4113	chebi:20926		D-erythrose		D-Erythrose	C4H8O4	120.10390	D-erythro-tetrose	InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1	YTBSYETUWUMLBZ-IUYQGCFVSA-N	D-erythrose	OC[C@@H](O)[C@@H](O)C=O	(2R,3R)-2,3,4-trihydroxybutanal		chebi:33946		wikipedia	Erythrose;	;cas	583-50-6;	;kegg	C01796;	;hmdb	HMDB02649;	;formula	C4H8O4;	;beilstein	5805561;	;reaxys	5805561;	;knapsack	C00007412;	;pmid	6238947	23501397	22841585	16901854	6229527
chebi:71407				3-oxooctadecanoyl-CoA(4-)		3-oxooctadecanoyl-coenzyme A(4-)	C39H64N7O18P3S	3-oxostearoyl-coenzyme A(4-)	InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t28-,32-,33-,34+,38-/m1/s1	3-oxostearoyl-CoA(4-)	3-ketostearoyl-CoA(4-)	3-oxooctadecanoyl-CoA	1043.94800	3-ketooctadecanoyl-CoA(4-)	3-ketostearoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}	3-ketooctadecanoyl-coenzyme A(4-)	CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	LGOGWHDPDVAUNY-LFZQUHGESA-J		chebi:84948	chebi:57347		metacyc	CPD-10260;	;formula	C39H64N7O18P3S
chebi:129435				N-[[(3S,9R,10R)-16-benzamido-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26+,32+/m1/s1	C35H44N4O6	LFSFSXVVLAKPPY-XPZOENDESA-N	616.748		chebi:24995		lincs	LSM-40986;	;formula	C35H44N4O6
chebi:63487				1,3,6,8-tetraazatricyclo(6.2.1.1(3,6))dodecane		1,3,6,8-tetraazatricyclo(6.2.1.1(3,6))dodecane	C8H16N4	168.23940	InChI=1S/C8H16N4/c1-2-10-5-9(1)7-11-3-4-12(6-11)8-10/h1-8H2	ZBFHXDNNFOOFLY-UHFFFAOYSA-N	1,3,6,8-tetraazatricyclo[6.2.1.1(3,6)]dodecane	1,3,6,8-Tetraazatricyclo(6.2.1.13,6)dodecane	C1CN2CN1CN1CCN(C2)C1				cas	281-86-7;	;reaxys	606681;	;formula	C8H16N4;	;pmid	22043012
chebi:35944				thiosulfite(1-)		HO2S2	hydrogen thiosulfite				formula	HO2S2
chebi:105796				N-[[1-(4-methoxyphenyl)-3-pyrrolidinyl]methyl]-3-(trifluoromethyl)benzenesulfonamide		PWBXQAFXEBOSQR-UHFFFAOYSA-N	InChI=1S/C19H21F3N2O3S/c1-27-17-7-5-16(6-8-17)24-10-9-14(13-24)12-23-28(25,26)18-4-2-3-15(11-18)19(20,21)22/h2-8,11,14,23H,9-10,12-13H2,1H3	C19H21F3N2O3S	414.444	COC1=CC=C(C=C1)N2CCC(C2)CNS(=O)(=O)C3=CC=CC(=C3)C(F)(F)F				lincs	LSM-17158;	;formula	C19H21F3N2O3S
chebi:111673				1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea		C35H38N4O6	MDVGURPVGABTFV-VCEFOFBQSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC6=C(C=C5)OCO6)[C@H](C)CO	610.701	InChI=1S/C35H38N4O6/c1-22-17-39(23(2)20-40)34(41)28-16-26(36-35(42)37-29-10-6-8-25-7-4-5-9-27(25)29)12-14-30(28)45-33(22)19-38(3)18-24-11-13-31-32(15-24)44-21-43-31/h4-16,22-23,33,40H,17-21H2,1-3H3,(H2,36,37,42)/t22-,23+,33+/m0/s1				lincs	LSM-23087;	;formula	C35H38N4O6
chebi:62160				alpha-D-Galp-(1->4)-beta-D-Galp-(1->3)-alpha-D-GalpNAc		alpha-D-Gal-(1->4)-beta-D-Gal-(1->3)-alpha-D-GalNAc	InChI=1S/C20H35NO16/c1-5(25)21-9-17(11(27)7(3-23)33-18(9)32)37-20-15(31)13(29)16(8(4-24)35-20)36-19-14(30)12(28)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16+,17-,18+,19-,20+/m1/s1	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	C20H35NO16	alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	545.48900	PQZXWXWLEXPPIT-DIAKDLDVSA-N				pmid	21402433;	;formula	C20H35NO16
chebi:81433				Istamycin AO		InChI=1S/C13H27N3O7/c1-16-8-5(18)2-4(14)12(11(8)21)23-13-7(15)10(20)9(19)6(3-17)22-13/h4-13,16-21H,2-3,14-15H2,1H3/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+/m0/s1	SHVSVMWFARPGSO-NVLSRCHWSA-N	CN[C@H]1[C@H](O)C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O	C13H27N3O7	337.36940				kegg	C17982;	;formula	C13H27N3O7
chebi:79527				16beta-Chloro-17beta-hydroxyandrost-4-en-3-one		HSXDXEKWMMAMHT-KYQPOWKGSA-N	InChI=1S/C19H27ClO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h9,13-17,22H,3-8,10H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@H](Cl)[C@@H]2O	C19H27ClO2	322.86900	16beta-Chlorotestosterone				kegg	C15004;	;formula	C19H27ClO2
chebi:113089				N-(1,3-benzodioxol-5-yl)-4-(4-morpholinylmethyl)benzamide		C1COCCN1CC2=CC=C(C=C2)C(=O)NC3=CC4=C(C=C3)OCO4	InChI=1S/C19H20N2O4/c22-19(20-16-5-6-17-18(11-16)25-13-24-17)15-3-1-14(2-4-15)12-21-7-9-23-10-8-21/h1-6,11H,7-10,12-13H2,(H,20,22)	PUOGDXPWFUYYGN-UHFFFAOYSA-N	340.374	C19H20N2O4				lincs	LSM-24499;	;formula	C19H20N2O4
chebi:36329				HPODE		HPODEs		chebi:61051	chebi:36326		pmid	23680403
chebi:71108				N-(2-hydroxyicosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		1-O-beta-D-glucosyl-4-hydroxy-N-(2-hydroxyeicosanoyl)-15-methylhexadecasphinganine	WXZGQPBCIFCDAK-SHGKPONPSA-N	1-O-beta-D-glucosyl-4-hydroxy-N-(2-hydroxyicosanoyl)-15-methylhexadecasphinganine	C43H85NO10	InChI=1S/C43H85NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-27-30-36(47)42(52)44-34(32-53-43-41(51)40(50)39(49)37(31-45)54-43)38(48)35(46)29-26-23-20-18-17-19-22-25-28-33(2)3/h33-41,43,45-51H,4-32H2,1-3H3,(H,44,52)/t34-,35+,36?,37+,38-,39+,40-,41+,43+/m0/s1	CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	776.13570	N-(2-hydroxyeicosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		chebi:70814		formula	C43H85NO10
chebi:94486				1-[4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)-2-pyrimidinyl]amino]-3-methoxyphenyl]-4-piperidinecarboxamide		574.097	CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC(=C2Cl)N)NC3=C(C=C(C=C3)N4CCC(CC4)C(=O)N)OC	IMEGLYUXMGWVQA-UHFFFAOYSA-N	InChI=1S/C26H32ClN7O4S/c1-15(2)39(36,37)21-7-5-4-6-19(21)30-25-22(27)23(28)32-26(33-25)31-18-9-8-17(14-20(18)38-3)34-12-10-16(11-13-34)24(29)35/h4-9,14-16H,10-13H2,1-3H3,(H2,29,35)(H4,28,30,31,32,33)	C26H32ClN7O4S				lincs	LSM-5245;	;formula	C26H32ClN7O4S
chebi:107930				N-[2-(1-cyclohexenyl)ethyl]-1-phenyl-4-pyrazolo[3,4-d]pyrimidinamine		C19H21N5	JWIWASBOBFIAPX-UHFFFAOYSA-N	319.404	C1CCC(=CC1)CCNC2=NC=NC3=C2C=NN3C4=CC=CC=C4	InChI=1S/C19H21N5/c1-3-7-15(8-4-1)11-12-20-18-17-13-23-24(19(17)22-14-21-18)16-9-5-2-6-10-16/h2,5-7,9-10,13-14H,1,3-4,8,11-12H2,(H,20,21,22)				lincs	LSM-19307;	;formula	C19H21N5
chebi:119127				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]urea		C18H28N6O5	CC1=C(C(=NO1)C)NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCN3C=C(N=N3)COC	CAIOSQFPDHZSIB-OWCLPIDISA-N	408.453	InChI=1S/C18H28N6O5/c1-11-17(12(2)29-22-11)20-18(26)19-15-5-4-14(28-16(15)9-25)6-7-24-8-13(10-27-3)21-23-24/h8,14-16,25H,4-7,9-10H2,1-3H3,(H2,19,20,26)/t14-,15+,16-/m1/s1				lincs	LSM-30576;	;formula	C18H28N6O5
chebi:49251				(-)-gamma-ionone		CC(=O)\\C=C\\[C@H]1C(=C)CCCC1(C)C	192.29730	SFEOKXHPFMOVRM-GUOLPTJISA-N	InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3/b8-7+/t12-/m0/s1	(3E)-4-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one	C13H20O	(-)-(R)-gamma-ionone		chebi:49250		beilstein	6890883;	;formula	C13H20O
chebi:93582				1-(benzenesulfonyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine		InChI=1S/C18H20N2O6S2/c21-27(22,15-4-2-1-3-5-15)19-8-10-20(11-9-19)28(23,24)16-6-7-17-18(14-16)26-13-12-25-17/h1-7,14H,8-13H2	LPTXNCIBYRGGBT-UHFFFAOYSA-N	C18H20N2O6S2	424.494	C1CN(CCN1S(=O)(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC4=C(C=C3)OCCO4		chebi:35358		lincs	LSM-4030;	;formula	C18H20N2O6S2
chebi:87474				(R)-2-hydroxybutanoyl-CoA(4-)		InChI=1S/C25H42N7O18P3S/c1-4-13(33)24(38)54-8-7-27-15(34)5-6-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14-,17-,18-,19+,23-/m1/s1	849.594	AIYBLGFBHQLGMH-XGVFZYDCSA-J	(2R)-hydroxybutanoyl-CoA	C25H38N7O18P3S	(R)-2-hydroxybutyryl-CoA(4-)	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@@H](CC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O		chebi:77636		pmid	1597194;	;formula	C25H38N7O18P3S;	;metacyc	CPD-15376
chebi:77637				Para-LP-01		QELDWYWOKVBKFM-YOFCLZFBSA-N	C20 fatty acyl-D-Phe-N-Me-L-Val-L-Ile-L-Phe-L-Ala methyl ester	918.29790	CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OC	InChI=1S/C54H87N5O7/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32-37-47(60)56-46(39-44-35-30-27-31-36-44)53(64)59(7)49(40(3)4)52(63)58-48(41(5)10-2)51(62)57-45(38-43-33-28-26-29-34-43)50(61)55-42(6)54(65)66-8/h26-31,33-36,40-42,45-46,48-49H,9-25,32,37-39H2,1-8H3,(H,55,61)(H,56,60)(H,57,62)(H,58,63)/t41?,42-,45-,46+,48-,49-/m0/s1	methyl N-icosanoyl-D-phenylalanyl-N-methyl-L-valyl-L-isoleucyl-L-phenylalanyl-L-alaninate	C54H87N5O7		chebi:25248	chebi:46895		pmid	23540605	16339155;	;formula	C54H87N5O7
chebi:99555				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(3-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C28H27N3O7	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CN=CC=C6	517.531	PHEIPYKARIAFSI-HXMVMFLPSA-N	InChI=1S/C28H27N3O7/c32-14-25-27-21(10-19(37-25)11-26(33)30-13-16-2-1-7-29-12-16)20-9-18(4-6-22(20)38-27)31-28(34)17-3-5-23-24(8-17)36-15-35-23/h1-9,12,19,21,25,27,32H,10-11,13-15H2,(H,30,33)(H,31,34)/t19-,21-,25-,27+/m1/s1				lincs	LSM-10934;	;formula	C28H27N3O7
chebi:27886		chebi:5219	chebi:21158		GDP-6-deoxy-L-mannose		589.34192	C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@H](O)[C@H]1O	LQEBEXMHBLQMDB-IDFCXPBDSA-N	GDP-L-rhamnose	InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7-,8+,9+,10+,11+,14+,15?/m0/s1	GDP-6-deoxy-L-mannose	C16H25N5O15P2				kegg	C05386;	;formula	C16H25N5O15P2
chebi:116075				3-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(4-morpholinyl)propyl]urea		InChI=1S/C26H38N4O3/c1-19-15-21-17-22(25(31)28-24(21)16-20(19)2)18-30(10-6-9-29-11-13-33-14-12-29)26(32)27-23-7-4-3-5-8-23/h15-17,23H,3-14,18H2,1-2H3,(H,27,32)(H,28,31)	CC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CCCN3CCOCC3)C(=O)NC4CCCCC4)C	C26H38N4O3	OCZKUXCPTZVGRD-UHFFFAOYSA-N	454.606				lincs	LSM-27531;	;formula	C26H38N4O3
chebi:97870				N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C19H31N3O5S	413.533	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C19H31N3O5S/c1-13-10-21(3)14(2)12-27-17-8-7-15(20-28(6,24)25)9-16(17)19(23)22(4)11-18(13)26-5/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14+,18+/m1/s1	DDFPKKGQTCCPIA-GLJUWKHASA-N		chebi:24995		lincs	LSM-9249;	;formula	C19H31N3O5S
chebi:79494				2alpha-(Hydroxymethyl)-5alpha-androstane-3beta,17beta-diol		GMNUCAFZYMWGOG-GABTWMSCSA-N	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@H](CO)C[C@]34C)[C@@H]1CC[C@@H]2O	InChI=1S/C20H34O3/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17(22)12(11-21)10-20(13,16)2/h12-18,21-23H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17+,18-,19-,20-/m0/s1	C20H34O3	322.48220				kegg	C14970;	;formula	C20H34O3
chebi:79520				2,3-dihydro-6-hydroxy-2-(4-methoxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one		6-Hydroxy-4',5,7-trimethoxyflavanone	C18H18O6	JEEVVZXYEKPPCC-UHFFFAOYSA-N	COc1ccc(cc1)C1CC(=O)c2c(O1)cc(OC)c(O)c2OC	6-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one	330.33190	InChI=1S/C18H18O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)17(20)18(16)23-3/h4-7,9,13,20H,8H2,1-3H3		chebi:25240	chebi:38748		cas	6626-61-5;	;kegg	C14997;	;reaxys	1267554;	;formula	C18H18O6
chebi:108950				2-(2,3-dihydro-1H-inden-5-yloxy)-1-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethanone		C1CC2=C(C1)C=C(C=C2)OCC(=O)N3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F	C22H23F3N2O2	InChI=1S/C22H23F3N2O2/c23-22(24,25)18-5-2-6-19(14-18)26-9-11-27(12-10-26)21(28)15-29-20-8-7-16-3-1-4-17(16)13-20/h2,5-8,13-14H,1,3-4,9-12,15H2	404.426	XRUPRZLYHGUBSK-UHFFFAOYSA-N				lincs	LSM-20348;	;formula	C22H23F3N2O2
chebi:100038				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzamide		C30H35N3O4	501.618	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C30H35N3O4/c1-20-17-31-21(2)19-37-27-16-25(14-15-26(27)30(35)33(3)18-28(20)36-4)32-29(34)24-12-10-23(11-13-24)22-8-6-5-7-9-22/h5-16,20-21,28,31H,17-19H2,1-4H3,(H,32,34)/t20-,21+,28-/m0/s1	HAJBOXZNCGYLAF-GTNJKRJXSA-N		chebi:24995		lincs	LSM-11417;	;formula	C30H35N3O4
chebi:90697				11-oxo-ETE(1-)		InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b9-6-,10-7-,14-11-,16-13+	C20H29O3	11-KETE(1-)	C(CCC/C=C\\C/C=C\\CC(/C=C/C=C\\CCCCC)=O)(=O)[O-]	SFIBXKABWRNYKQ-RLZWZWKOSA-M	(5Z,8Z,12E,14Z)-11-oxoicosa-5,8,12,14-tetraenoate	11-oxo-(5Z,8Z,12E,14Z)-eicosatetraenoate	317.443		chebi:76567	chebi:131859	chebi:59836	chebi:57560		pmid	21916491;	;formula	C20H29O3
chebi:31556				esatenolol		S-(-)-4-(2-Hydroxy-3-isopropylaminopropoxy)phenylacetamide	METKIMKYRPQLGS-LBPRGKRZSA-N	(S)-Atenolol	266.33610	CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1	C14H22N2O3	2-[4-({(2S)2-hydroxy-3-[(propan-2-yl)amino]propyl}oxy)phenyl]acetamide	(-)-Atenolol	InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m0/s1	2-(p-((2S)-2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide	(S)-4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide	esatenolol		chebi:2904		beilstein	4234251;	;lincs	LSM-5562;	;kegg	D01471;	;formula	C14H22N2O3;	;cas	93379-54-5;	;drugbank	DB00335
chebi:113037				5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methyl-1-piperidinyl)-3-oxopropyl]-4-phenyl-1-benzopyran-2-one		CC1CCCN(C1)C(=O)CC(C2=CC=C(C=C2)OC)C3=C(C=C(C4=C3OC(=O)C=C4C5=CC=CC=C5)OC)OC	C33H35NO6	541.635	YPJKYBSCZLMZHS-UHFFFAOYSA-N	InChI=1S/C33H35NO6/c1-21-9-8-16-34(20-21)29(35)17-25(23-12-14-24(37-2)15-13-23)31-27(38-3)19-28(39-4)32-26(18-30(36)40-33(31)32)22-10-6-5-7-11-22/h5-7,10-15,18-19,21,25H,8-9,16-17,20H2,1-4H3				lincs	LSM-24447;	;formula	C33H35NO6
chebi:88140				6-hydro-beta-NAD(2-)		663.426	InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-2,4,7-8,10-11,13-16,20-21,29-32H,3,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-2/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	1,6-dihydro-beta-NAD	QVQHBKNZCMZBKP-NNYOXOHSSA-L	C21H27N7O14P2	N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C(C=CC5)C(=O)N)[C@@H]([C@@H]4O)O)(=O)[O-])(=O)[O-])[C@H]([C@H]3O)O				pmid	25531177;	;formula	C21H27N7O14P2
chebi:75847				1-palmitoyl-2,3-dioleoyl-sn-glycerol		TG[16:0/18:1(omega-9)/18:1(omega-9)]	InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26-/t52-/m1/s1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	859.39480	TG(16:0/18:1(9Z)/18:1(9Z))[iso3]	1-hexadecanoyl-2,3-di-(9Z)-octadecenoyl-sn-glycerol	1-hexadecanoyl-2,3-di-(9Z-octadecenoyl)-sn-glycerol	(2R)-3-(hexadecanoyloxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate	JFISYPWOVQNHLS-VJYDLUETSA-N	TG(16:0/18:1/18:1)[iso3]	C55H102O6		chebi:75848	chebi:64615		reaxys	2069064;	;formula	C55H102O6;	;lipid_maps_instance	LMGL03010100
chebi:18061		chebi:12676	chebi:7463		N(alpha)-acetylpeptide		Nalpha-Acetylpeptide	C6H8N2O4R2(C2H2NOR)n		chebi:16670		kegg	C03011;	;formula	C6H8N2O4R2(C2H2NOR)n
chebi:65047				UDP-2-acetamido-2-deoxy-alpha-D-glucuronic acid		C17H25N3O18P2	UDP-N-acetyl-D-glucosaminuronate	DZOGQXKQLXAPND-HHKCBAECSA-N	621.33720	InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1	uridine 5-{3-[2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyluronic acid] dihydrogen diphosphate}	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O		chebi:52775		kegg	C04573;	;reaxys	9829804;	;formula	C17H25N3O18P2
chebi:120632				LSM-32074		InChI=1S/C23H22N4O3S/c1-30-16-8-9-18-17(12-16)19-20(24-18)22(29)27(23(31)25-19)13-14-4-6-15(7-5-14)21(28)26-10-2-3-11-26/h4-9,12H,2-3,10-11,13H2,1H3,(H2,24,25,29,31)/p+1	435.521	C23H23N4O3S	ZITNGTFASHEXKY-UHFFFAOYSA-O	COC1=CC2=C(C=C1)NC3=C2NC(=[N+](C3=O)CC4=CC=C(C=C4)C(=O)N5CCCC5)S				lincs	LSM-32074;	;formula	C23H23N4O3S
chebi:100158				1-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]urea		FEKMHVLVYAIVTJ-HKARXFIJSA-N	InChI=1S/C24H32F3N3O3/c1-16(23(33-4)14-29(3)13-18-11-20(26)7-10-22(18)27)12-30(17(2)15-31)24(32)28-21-8-5-19(25)6-9-21/h5-11,16-17,23,31H,12-15H2,1-4H3,(H,28,32)/t16-,17-,23+/m0/s1	467.525	C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)CC2=C(C=CC(=C2)F)F)OC	C24H32F3N3O3				lincs	LSM-11535;	;formula	C24H32F3N3O3
chebi:118528				N-[(2S,3S,6S)-6-[2-[4-(4-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-methylbenzenesulfonamide		CC1=CC=CC=C1S(=O)(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCN3C=C(N=N3)C4=CC=C(C=C4)F	InChI=1S/C23H27FN4O4S/c1-16-4-2-3-5-23(16)33(30,31)26-20-11-10-19(32-22(20)15-29)12-13-28-14-21(25-27-28)17-6-8-18(24)9-7-17/h2-9,14,19-20,22,26,29H,10-13,15H2,1H3/t19-,20-,22+/m0/s1	KDMIEVSCRLGCNO-JAXLGGSGSA-N	C23H27FN4O4S	474.550				lincs	LSM-29977;	;formula	C23H27FN4O4S
chebi:71081				N-(2-hydroxyoctadecatetraenoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	1-O-beta-D-glucosyl-N-(2-hydroxyoctadecatetraenoyl)-15-methylhexadecasphing-4-enine	C41H71NO9		chebi:70815		formula	C41H71NO9
chebi:88177				bis(trimethylsilyl)isovanillate		DSTNHSZUWMFBDU-UHFFFAOYSA-N	C14H24O4Si2	trimethylsilyl 4-methoxy-3-[(trimethylsilyl)oxy]benzoate	InChI=1S/C14H24O4Si2/c1-16-12-9-8-11(14(15)18-20(5,6)7)10-13(12)17-19(2,3)4/h8-10H,1-7H3	312.509	4-methoxy-3-[(trimethylsilyl)oxy]benzoic acid (trimethylsilyl) ester	[Si](OC=1C=C(C(O[Si](C)(C)C)=O)C=CC1OC)(C)(C)C		chebi:47988	chebi:36054	chebi:25235		cas	68595-68-6;	;reaxys	2871592;	;formula	C14H24O4Si2
chebi:82479				Lauroyl peroxide		398.61960	CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC	YIVJZNGAASQVEM-UHFFFAOYSA-N	InChI=1S/C24H46O4/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-28-24(26)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3	Dilauroyl peroxide	C24H46O4		chebi:35692		cas	105-74-8;	;kegg	C19438;	;formula	C24H46O4
chebi:121004				N-[4-(butylsulfamoyl)phenyl]-2-phenyl-2-(phenylthio)acetamide		454.608	CCCCNS(=O)(=O)C1=CC=C(C=C1)NC(=O)C(C2=CC=CC=C2)SC3=CC=CC=C3	InChI=1S/C24H26N2O3S2/c1-2-3-18-25-31(28,29)22-16-14-20(15-17-22)26-24(27)23(19-10-6-4-7-11-19)30-21-12-8-5-9-13-21/h4-17,23,25H,2-3,18H2,1H3,(H,26,27)	PJHDFVPJMNSKHT-UHFFFAOYSA-N	C24H26N2O3S2		chebi:35358		lincs	LSM-32447;	;formula	C24H26N2O3S2
chebi:36007				trans-stilbene		1,1'-[(1E)-ethene-1,2-diyl]dibenzene	(E)-stilbene	(E)-1,2-diphenylethylene	180.24508	c1ccc(cc1)\\C=C\\c1ccccc1	1,1'-(E)-ethene-1,2-diyldibenzene	trans-1,2-diphenylethylene	[(E)-2-phenylethenyl]benzene	C14H12	PJANXHGTPQOBST-VAWYXSNFSA-N	InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11+	trans-stilbene	trans-alpha,beta-diphenylethylene		chebi:26775		cas	103-30-0;	;beilstein	1616740;	;gmelin	4381;	;formula	C14H12
chebi:48131		chebi:2949	chebi:40912		azelaic acid		lepargylic acid	Azelainsaeure	nonanedioic acid	C9H16O4	n-nonanedioic acid	Finacea	anchoic acid	InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)	1,7-Heptanedicarboxylic acid	1,7-dicarboxyheptane	Skinoren	acidum azelaicum	1,9-nonanedioic acid	Nonanedioic acid	Azelex	Nonandisaeure	Azelaic acid	188.22094	AZELAIC ACID	OC(=O)CCCCCCCC(O)=O	BDJRBEYXGGNYIS-UHFFFAOYSA-N	acide azelaique		chebi:28383		wikipedia	Azelaic_Acid;	;pdbechem	AZ1;	;kegg	D03034	C08261;	;formula	188.22094	C9H16O4;	;lipid_maps_instance	LMFA01170054;	;cas	123-99-9;	;metacyc	CPD0-1265;	;pmid	24280644	22770225;	;beilstein	1101094;	;hmdb	HMDB00784;	;gmelin	261342;	;drugbank	DB00548;	;reaxys	1101094
chebi:59985				beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-)		UUCCUHBMBRNBLG-DOEOOMFYSA-L	InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68?,69+/m1/s1	2-(acetylamino)-2-deoxy-4-O-beta-D-glucopyranosyl-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-glucopyranose	C69H113NO17P2	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	2-(acetylamino)-2-deoxy-4-O-beta-D-glucopyranosyl-1-O-{[({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose	1290.57950	beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate				formula	C69H113NO17P2
chebi:43574				(2R)-2-[3-isobutyl-2,5-dioxo-4-(quinolin-3-ylmethyl)-1,4-diazepan-1-yl]-N-methyl-3-(2-naphthyl)propanamide		C33H36N4O3	[H]N(C(=O)[C@@]([H])(N1C(=O)[C@@]([H])(N(C(=O)C([H])([H])C1([H])[H])C([H])([H])c1c([H])nc2c([H])c([H])c([H])c([H])c2c1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c2c([H])c([H])c([H])c([H])c2c1[H])C([H])([H])[H]	COVPLULNDBDXTN-KYJUHHDHSA-N	(2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-(quinolin-3-ylmethyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide	InChI=1S/C33H36N4O3/c1-22(2)16-30-33(40)36(29(32(39)34-3)19-23-12-13-25-8-4-5-9-26(25)17-23)15-14-31(38)37(30)21-24-18-27-10-6-7-11-28(27)35-20-24/h4-13,17-18,20,22,29-30H,14-16,19,21H2,1-3H3,(H,34,39)/t29-,30-/m0/s1	536.66410	(2R)-2-[3-ISOBUTYL-2,5-DIOXO-4-(QUINOLIN-3-YLMETHYL)-1,4-DIAZEPAN-1-YL]-N-METHYL-3-(2-NAPHTHYL)PROPANAMIDE		chebi:29347		pdbechem	LA1;	;formula	C33H36N4O3
chebi:129202				1-[(1R)-2-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone		467.533	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)COC)CC5=CC(=CC=C5)F)CO	C26H30FN3O4	PFBNECICYFISDX-QFIPXVFZSA-N	InChI=1S/C26H30FN3O4/c1-28-21-10-19(34-3)7-8-20(21)24-25(28)22(12-31)29(11-17-5-4-6-18(27)9-17)14-26(24)15-30(16-26)23(32)13-33-2/h4-10,22,31H,11-16H2,1-3H3/t22-/m0/s1				lincs	LSM-40753;	;formula	C26H30FN3O4
chebi:29451				sulfidonitrogen(.)		[N]=S	sulfidonitrogen(.)	mononitrogen monosulfide	nitrogen sulfide	NS(.)	NS	QXTCFDCJXWLNAP-UHFFFAOYSA-N	nitrogen monosulfide	46.07274	InChI=1S/NS/c1-2	(NS)(.)				cas	12033-56-6;	;gmelin	660;	;formula	NS
chebi:53495				D-GalNAc-(1->4)-D-GlcNAc-(1->3)-[D-GalNAc-(1->4)-D-GlcNAc-(1->6)]-D-GalNAc-ol		BEMKYWCTWHPNFW-GULFZJIVSA-N	2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactitol	InChI=1S/C40H69N5O26/c1-12(51)41-17(6-46)34(69-40-26(45-16(5)55)33(63)36(22(10-50)68-40)71-39-24(43-14(3)53)31(61)29(59)20(8-48)66-39)27(57)18(56)11-64-37-25(44-15(4)54)32(62)35(21(9-49)67-37)70-38-23(42-13(2)52)30(60)28(58)19(7-47)65-38/h17-40,46-50,56-63H,6-11H2,1-5H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,55)/t17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37?,38?,39?,40?/m0/s1	1035.99380	CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)COC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O	HPG-Beta2-N6	C40H69N5O26	D-GalpNAc-(1->4)-D-GlcpNAc-(1->3)-[D-GalpNAc-(1->4)-D-GlcpNAc-(1->6)]-D-GalNAc-ol				pmid	2817893;	;formula	C40H69N5O26
chebi:83549				cholesteryl 6-O-myristoyl-alpha-D-glucoside		WGLLNBXQHLWMOQ-NMTKUKHHSA-N	cholest-5-en-3beta-yl 6-O-tetradecanoyl-alpha-D-glucopyranoside	759.14980	InChI=1S/C47H82O7/c1-7-8-9-10-11-12-13-14-15-16-17-21-41(48)52-31-40-42(49)43(50)44(51)45(54-40)53-35-26-28-46(5)34(30-35)22-23-36-38-25-24-37(33(4)20-18-19-32(2)3)47(38,6)29-27-39(36)46/h22,32-33,35-40,42-45,49-51H,7-21,23-31H2,1-6H3/t33-,35?,36+,37-,38+,39+,40-,42-,43+,44-,45+,46+,47-/m1/s1	CCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC=C3C2)[C@H](C)CCCC(C)C)[C@H](O)[C@@H](O)[C@@H]1O	PI57	C47H82O7				reaxys	23016528;	;formula	C47H82O7;	;pmid	21157038
chebi:111955				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		InChI=1S/C28H36N4O5S2/c1-19-6-9-23(10-7-19)39(34,35)30-22-8-11-25-24(14-22)28(33)31(4)16-26(36-5)20(2)15-32(21(3)18-37-25)17-27-29-12-13-38-27/h6-14,20-21,26,30H,15-18H2,1-5H3/t20-,21+,26-/m1/s1	572.742	PEPLWFCUXOTHLS-YZIHRLCOSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4	C28H36N4O5S2		chebi:24995		lincs	LSM-23368;	;formula	C28H36N4O5S2
chebi:103058				N-[(1R,3S,4aS,9aR)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C26H31N3O5	CCIDSNZUNACLPU-FEGXGRLVSA-N	C1CCC(CC1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	465.542	InChI=1S/C26H31N3O5/c30-15-23-25-21(12-19(33-23)13-24(31)28-17-6-2-1-3-7-17)20-11-18(8-9-22(20)34-25)29-26(32)16-5-4-10-27-14-16/h4-5,8-11,14,17,19,21,23,25,30H,1-3,6-7,12-13,15H2,(H,28,31)(H,29,32)/t19-,21-,23+,25+/m0/s1				lincs	LSM-14404;	;formula	C26H31N3O5
chebi:57274				3,5-dibromo-4-oxidobenzoate(2-)		[O-]C(=O)c1cc(Br)c([O-])c(Br)c1	293.89700	InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-2	3,5-dibromo-4-oxidobenzoate	C7H2Br2O3	PHWAJJWKNLWZGJ-UHFFFAOYSA-L		chebi:35757		formula	C7H2Br2O3
chebi:92510				1,6-dimethyl-3-propylpyrimido[5,4-e][1,2,4]triazine-5,7-dione		InChI=1S/C10H13N5O2/c1-4-5-6-11-7-8(15(3)13-6)12-10(17)14(2)9(7)16/h4-5H2,1-3H3	235.243	CCCC1=NN(C2=NC(=O)N(C(=O)C2=N1)C)C	C10H13N5O2	LKBYYUZEKINDPS-UHFFFAOYSA-N				lincs	LSM-2636;	;formula	C10H13N5O2
chebi:72086				phosphatidylserine 42:1(1-)		PS(42:1)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	phosphatidylserine(42:1)	C48H91NO10P	PS 42:1	873.2106		chebi:57262		formula	C48H91NO10P
chebi:103872				N-[4-[2-[2-(pyridin-4-ylmethylidene)hydrazinyl]-4-thiazolyl]phenyl]butanamide		InChI=1S/C19H19N5OS/c1-2-3-18(25)22-16-6-4-15(5-7-16)17-13-26-19(23-17)24-21-12-14-8-10-20-11-9-14/h4-13H,2-3H2,1H3,(H,22,25)(H,23,24)	ODQKSIYNQROGSR-UHFFFAOYSA-N	C19H19N5OS	365.454	CCCC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NN=CC3=CC=NC=C3		chebi:13248		lincs	LSM-15225;	;formula	C19H19N5OS
chebi:17700		chebi:1280	chebi:11658	chebi:19792		undecan-2-one		rue ketone	undecan-2-one	C11H22O	InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3	2-Hendecanone	Undecan-2-one	2-hendecanone	CCCCCCCCCC(C)=O	KYWIYKKSMDLRDC-UHFFFAOYSA-N	170.29178	2-Undecanone	Methyl nonyl ketone		chebi:51867	chebi:18044		wikipedia	2-Undecanone;	;pdbechem	UOC;	;kegg	C01875;	;formula	C11H22O;	;lipid_maps_instance	LMFA12000002;	;cas	112-12-9;	;metacyc	2-UNDECANONE;	;knapsack	C00030758;	;pmid	21366058	23292923	17453350	21738794	20931852;	;hmdb	HMDB33713;	;drugbank	DB08688;	;reaxys	1749573
chebi:60697				2,5-bis(trifluoromethyl)benzoic acid		258.11730	InChI=1S/C9H4F6O2/c10-8(11,12)4-1-2-6(9(13,14)15)5(3-4)7(16)17/h1-3H,(H,16,17)	PINBPLCVZSKLTF-UHFFFAOYSA-N	2,5-bis(trifluoroformyl)benzoic acid	C9H4F6O2	OC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F	2,5-bis(trifluoromethyl)benzoic acid		chebi:22723		reaxys	1989837;	;formula	C9H4F6O2
chebi:74468				lysophosphatidylinositol 22:0(1-)		655.3822091999999	LPI 22:0	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](CO[*])O[*])[C@H](O)[C@@H]1O	C31H60O12P	LPI(22:0)	Lyso-PI(22:0)	lysophosphatidylinositol(22:0)		chebi:68498		formula	C31H60O12P
chebi:83513				4-acetamidoantipyrine		245.27710	OIAGWXKSCXPNNZ-UHFFFAOYSA-N	N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide	CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	4-acetoaminoantipyrine	InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)	C13H15N3O2	acetylaminoantipyrine	4-acetaminoantipyrine		chebi:22160		cas	83-15-8;	;reaxys	234585;	;formula	C13H15N3O2;	;pmid	24033151	23137864	25305554	6123588
chebi:18405		chebi:358848	chebi:26424	chebi:234571	chebi:45145	chebi:8668	chebi:14977		pyridoxal 5'-phosphate		Phosphoric acid mono-(4-formyl-5-hydroxy-6-methyl-pyridin-3-ylmethyl) ester	[H]C(=O)c1c(COP(O)(O)=O)cnc(C)c1O	NGVDGCNFYWLIFO-UHFFFAOYSA-N	Pyridoxal phosphate	pyridoxal 5-monophosphoric acid ester	PLP	PYRIDOXAL-5'-PHOSPHATE	3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinecarboxaldehyde	codecarboxylase	247.14190	C8H10NO6P	InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)	pyridoxal 5'-(dihydrogen phosphate)	(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate	Pyridoxal 5'-phosphate	Pyridoxal 5-phosphate	3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate		chebi:38187		wikipedia	Pyridoxal_phosphate;	;pdbechem	PLP;	;kegg	C00018;	;formula	C8H10NO6P;	;beilstein	234749;	;knapsack	C00007503;	;reaxys	234749;	;cas	54-47-7;	;hmdb	HMDB01491;	;come	MOL000108;	;gmelin	465416;	;drugbank	DB00114;	;pmid	18491919	16277678	7284379	6339724	14651974	9866693
chebi:57744				2-(alpha-D-mannosyl)-3-phosphonatoglycerate(3-)		OC[C@H]1O[C@H](OC(COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O	345.17400	RJDBNSZFZDWPFL-WEDYNZIRSA-K	InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4?,5-,6+,7+,9-/m1/s1	2-(alpha-D-mannosyl)-3-phosphonatoglycerate trianion	2-O-(alpha-D-mannosyl)-3-phosphoglycerate	C9H14O12P	2-(alpha-D-mannopyranosyloxy)-3-(phosphonatooxy)propanoate		chebi:36059		formula	C9H14O12P
chebi:71982				C20 sphingosine		C20H41NO2	(2S,3R,4E)-2-aminoeicos-4-ene-1,3-diol	CCCCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO	HTJSZHKGNMXZJN-YIVRLKKSSA-N	icosasphing-4-enine	Sphingosine d20:1	(2S,3R,4E)-2-aminoicos-4-ene-1,3-diol	327.54500	eicosasphingosine	C20 sphing-4-enine	icosasphingosine	eicosasphing-4-enine	InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/b17-16+/t19-,20+/m0/s1		chebi:22501		pmid	9821869	993205;	;formula	C20H41NO2;	;reaxys	3547228
chebi:39255				(S)-methoprene		C19H34O3	COC(C)(C)CCC[C@H](C)C\\C=C\\C(C)=C\\C(=O)OC(C)C	NFGXHKASABOEEW-GYMWBFJFSA-N	isopropyl (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate	310.47146	InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+/t16-/m1/s1	propan-2-yl (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate		chebi:34839		beilstein	4906387;	;formula	C19H34O3
chebi:15559		chebi:11326	chebi:761	chebi:19155		15-oxo-ETE		C20H30O3	15-Oxo-5,8,11-cis-13-trans-eicosatetraenoate	InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+	YGJTUEISKATQSM-USWFWKISSA-N	(5Z,8Z,11Z,13E)-15-oxoeicosa-5,8,11,13-tetraenoic acid	15-Kete	CCCCCC(=O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O	15-Oxo-ETE	(5Z,8Z,11Z,13E)-15-ketoeicosa-5,8,11,13-tetraenoic acid	(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid	318.45040	15-OxoETE	(5Z,8Z,11Z,13E)-15-Oxoicosa-5,8,11,13-tetraenoic acid	(5Z,8Z,11Z,13E)-15-oxo-5,8,11,13-eicosatetraenoic acid		chebi:61704		kegg	C04577;	;hmdb	HMDB10210;	;formula	C20H30O3;	;lipid_maps_instance	LMFA03060051;	;cas	81416-72-0;	;pmid	23945567	17459323	19535459	17910482;	;reaxys	6217055
chebi:127948				N-[[(2R,3S,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methoxyethyl)acetamide		OSQWNWVEMCGIBH-ZCNNSNEGSA-N	CC(=O)N(CCOC)C[C@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3	InChI=1S/C21H30N2O4/c1-15(25)22(11-12-27-2)13-18-20(16-7-4-3-5-8-16)19(14-24)23(18)21(26)17-9-6-10-17/h3-5,7-8,17-20,24H,6,9-14H2,1-2H3/t18-,19+,20-/m0/s1	C21H30N2O4	374.475				lincs	LSM-39504;	;formula	C21H30N2O4
chebi:93060				[5-[1-(phenylmethyl)-3-indazolyl]-2-furanyl]methanol		InChI=1S/C19H16N2O2/c22-13-15-10-11-18(23-15)19-16-8-4-5-9-17(16)21(20-19)12-14-6-2-1-3-7-14/h1-11,22H,12-13H2	C19H16N2O2	304.343	OQQVFCKUDYMWGV-UHFFFAOYSA-N	C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)C4=CC=C(O4)CO				lincs	LSM-3346;	;formula	C19H16N2O2
chebi:103933				1-[4-[2-(4-methoxyphenyl)ethenyl]-1-pyridin-1-iumyl]-2-phenylethanone		QHSXLFJZNQFYPQ-UHFFFAOYSA-N	COC1=CC=C(C=C1)C=CC2=CC=[N+](C=C2)C(=O)CC3=CC=CC=C3	330.401	InChI=1S/C22H20NO2/c1-25-21-11-9-18(10-12-21)7-8-19-13-15-23(16-14-19)22(24)17-20-5-3-2-4-6-20/h2-16H,17H2,1H3/q+1	C22H20NO2		chebi:22160		lincs	LSM-15286;	;formula	C22H20NO2
chebi:34548				BMS 204352		359.703	InChI=1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)/t15-/m1/s1	COc1ccc(Cl)cc1[C@@]1(F)C(=O)Nc2cc(ccc12)C(F)(F)F	Flindokalner	BMS 204352	C16H10ClF4NO2	ULYONBAOIMCNEH-OAHLLOKOSA-N				cas	187523-35-9;	;kegg	D04192	C13830;	;formula	C16H10ClF4NO2
chebi:98568				2-[(1S,3S,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		QQFBCVYCCQBHCE-PYTYSOFPSA-N	422.518	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)N4CCC5=CC=CC=C5C4	C25H30N2O4	InChI=1S/C25H30N2O4/c1-26(2)18-7-8-22-20(11-18)21-12-19(30-23(15-28)25(21)31-22)13-24(29)27-10-9-16-5-3-4-6-17(16)14-27/h3-8,11,19,21,23,25,28H,9-10,12-15H2,1-2H3/t19-,21+,23-,25-/m0/s1				lincs	LSM-9947;	;formula	C25H30N2O4
chebi:7963		chebi:326400		benzylpenicillin potassium		372.48156	InChI=1S/C16H18N2O4S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1	benzylpenicillin potassium salt	6beta-phenylacetamidopenicillanic acid potassium salt	penicillin G K	penicillin G potassium	Potassium benzylpenicillin	C16H17N2O4S.K	benzylpenicilline potassique	C16H17KN2O4S	IYNDLOXRXUOGIU-LQDWTQKMSA-M	potassium salt of benzylpenicillin	Potassium penicillin G	Potassium benzylpenicillinate	[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O	potassium 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate				beilstein	3832841;	;kegg	D01053;	;formula	C16H17N2O4S.K	C16H17KN2O4S;	;drugbank	DB01053;	;cas	113-98-4;	;patent	RU2265607;	;pmid	9789371	1185544	6364656	16715884	19920018	11063627	13803531	15517938	6176550	20681265	9442453	13803523	1155304;	;reaxys	3832841
chebi:76941				sphingoid 1-phosphate(1-)		[NH3+][C@@H](COP([O-])([O-])=O)[C@H](O)[*]	a sphingoid 1-phosphate	C3H8NO5PR		chebi:62643		formula	C3H8NO5PR
chebi:48322				5-(1-hydroxypropan-2-yl)isolongifol-4-ene		InChI=1S/C18H30O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h7,12-13,15,19H,6,8-11H2,1-5H3/t12?,13-,15?,18-/m0/s1	CC(CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13	2-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-5-yl]propan-1-ol	262.43020	LJYDKYKZGGROIV-BGSKQBQJSA-N	C18H30O	2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-5-yl)propan-1-ol				patent	WO2007030963;	;formula	C18H30O
chebi:123794				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		JLURSCHFCUHCJF-HRGDABNKSA-N	C28H41N3O6S	547.709	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC	InChI=1S/C28H41N3O6S/c1-20-18-31(21(2)19-32)28(33)25-16-23(30-38(34,35)24-11-6-5-7-12-24)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-29-4/h5-7,11-14,16,20-22,27,29-30,32H,8-10,15,17-19H2,1-4H3/t20-,21+,22+,27+/m0/s1		chebi:24995		lincs	LSM-35236;	;formula	C28H41N3O6S
chebi:113889				N-[[(2R,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		XVANEVHAXZLZTM-DGGJZMOXSA-N	C25H28FN3O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)F)O[C@H]1CN(C)C(=O)C)[C@@H](C)CO	InChI=1S/C25H28FN3O4/c1-16-13-29(17(2)15-30)25(32)22-11-20(6-5-19-7-9-21(26)10-8-19)12-27-24(22)33-23(16)14-28(4)18(3)31/h7-12,16-17,23,30H,13-15H2,1-4H3/t16-,17+,23+/m1/s1	453.507				lincs	LSM-25321;	;formula	C25H28FN3O4
chebi:28363		chebi:23599	chebi:4376		4-amino-6-(ethylamino)-1,3,5-triazin-2-ol		155.15806	Deisopropylhydroxyatrazine	CCNc1nc(N)nc(O)n1	InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11)	C5H9N5O	XRVCXZWINJOORX-UHFFFAOYSA-N	4-amino-6-(ethylamino)-s-triazin-2-ol	4-amino-6-(ethylamino)-1,3,5-triazin-2-ol				cas	7313-54-4;	;beilstein	514971;	;kegg	C06557;	;formula	C5H9N5O;	;um-bbd_compid	c0167
chebi:113774				1-cyclohexyl-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		HFFGMDRCIAVIES-FTRWYGJKSA-N	432.557	InChI=1S/C23H36N4O4/c1-15-13-27(16(2)14-28)22(29)18-10-7-11-19(21(18)31-20(15)12-24-3)26-23(30)25-17-8-5-4-6-9-17/h7,10-11,15-17,20,24,28H,4-6,8-9,12-14H2,1-3H3,(H2,25,26,30)/t15-,16-,20-/m0/s1	C23H36N4O4	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CNC)[C@@H](C)CO		chebi:35618		lincs	LSM-25206;	;formula	C23H36N4O4
chebi:93255				1-amino-4-(1-naphthalenylamino)-9,10-dioxo-2-anthracenesulfonic acid		C24H16N2O5S	444.461	ZHQRPIRGSWEALJ-UHFFFAOYSA-N	C1=CC=C2C(=C1)C=CC=C2NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)O	InChI=1S/C24H16N2O5S/c25-22-19(32(29,30)31)12-18(26-17-11-5-7-13-6-1-2-8-14(13)17)20-21(22)24(28)16-10-4-3-9-15(16)23(20)27/h1-12,26H,25H2,(H,29,30,31)		chebi:22580		lincs	LSM-3598;	;formula	C24H16N2O5S
chebi:34698				diethyl phthalate		222.23716	FLKPEMZONWLCSK-UHFFFAOYSA-N	CCOC(=O)c1ccccc1C(=O)OCC	Diethyl 1,2-benzenedicarboxylate	o-Bis(ethoxycarbonyl)benzene	InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3	DEP	o-Benzenedicarboxylic acid diethyl ester	Phthalsaeurediaethylester	C12H14O4	1,2-Diethyl phthalate	1,2-Benzenedicarboxylic acid diethyl ester	Ethyl phthalate	Diethyl o-phthalate	Diethyl phthalate	Phthalic acid diethyl ester	diethyl benzene-1,2-dicarboxylate		chebi:23990	chebi:35484		wikipedia	Diethyl_phthalate;	;beilstein	1912500;	;kegg	D03804	C14175;	;gmelin	261704;	;formula	C12H14O4;	;cas	84-66-2;	;reaxys	1912500;	;pmid	19840837	24418706	23880707
chebi:95781				3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(3-pyridinylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO	ZNOUXTLFAUQIIE-XMERXJNXSA-N	485.578	InChI=1S/C28H31N5O3/c1-19-15-33(20(2)18-34)28(35)25-11-24(23-8-4-6-21(10-23)12-29)14-31-27(25)36-26(19)17-32(3)16-22-7-5-9-30-13-22/h4-11,13-14,19-20,26,34H,15-18H2,1-3H3/t19-,20-,26-/m1/s1	C28H31N5O3				lincs	LSM-7160;	;formula	C28H31N5O3
chebi:68670				CMP-N,N-diacetyllegionaminate(2-)		637.48770	C22H32N5O15P	cytidine 5'-(5,7-diacetamido-3,5,7,9-tetradeoxy-D-glycero-beta-D-galacto-non-2-ulopyranosylonate monophosphate)	XTZJKGIMUFZFBV-QBAABWDMSA-L	[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](NC(C)=O)[C@@H](C)O	CMP-N,N-diacetyllegionaminate	InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-2/t8-,11+,12-,14-,15-,16-,17-,18+,19-,22-/m1/s1				metacyc	CPD-13167;	;formula	C22H32N5O15P;	;pmid	18275154
chebi:49045				germacrene D		Germacren D	GAIBLDCXCZKKJE-YZJXYJLZSA-N	(1E,6E)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene	CC(C)C1CC\\C(C)=C\\CCC(=C)\\C=C\\1	(1E,5E,7xi)-germacra-1(10),4(15),5-triene	InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+	C15H24	204.35106		chebi:36743		beilstein	1864177;	;formula	C15H24
chebi:114313				N-[2,5-dioxo-6-(4-phenoxyphenyl)-3-pyrano[3,2-c]pyridinyl]benzamide		C1=CC=C(C=C1)C(=O)NC2=CC3=C(C=CN(C3=O)C4=CC=C(C=C4)OC5=CC=CC=C5)OC2=O	C27H18N2O5	InChI=1S/C27H18N2O5/c30-25(18-7-3-1-4-8-18)28-23-17-22-24(34-27(23)32)15-16-29(26(22)31)19-11-13-21(14-12-19)33-20-9-5-2-6-10-20/h1-17H,(H,28,30)	URWMMFHJPBNEJU-UHFFFAOYSA-N	450.443		chebi:35618		lincs	LSM-25773;	;formula	C27H18N2O5
chebi:51931				N-benzylacetamides		benzylacetamides	benzyl acetamides	benzyl-acetamides		chebi:22160		
chebi:125158				LSM-36623		399.481	JEMWIYVPLBOCIZ-UHFFFAOYSA-N	InChI=1S/C23H29NO5/c1-27-19-14-16(15-20(28-2)23(19)29-3)12-13-22(26)24-18(10-7-11-21(24)25)17-8-5-4-6-9-17/h7,11-15,17-18H,4-6,8-10H2,1-3H3	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C(CC=CC2=O)C3CCCCC3	C23H29NO5				lincs	LSM-36623;	;formula	C23H29NO5
chebi:34960				S-(2-Hydroxyethyl)-N-acetyl-L-cysteine		NAYOYSKSFGMFOB-LURJTMIESA-N	CC(=O)N[C@@H](CSCCO)C(O)=O	InChI=1S/C7H13NO4S/c1-5(10)8-6(7(11)12)4-13-3-2-9/h6,9H,2-4H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1	207.249	S-(2-Hydroxyethyl)-N-acetyl-L-cysteine	C7H13NO4S		chebi:51569		cas	15060-26-1;	;kegg	C14876;	;formula	C7H13NO4S
chebi:92891				4-[3-(3,5-ditert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid		364.478	CC(C)(C)C1=CC(=CC(=C1)C(=O)C=CC2=CC=C(C=C2)C(=O)O)C(C)(C)C	C24H28O3	InChI=1S/C24H28O3/c1-23(2,3)19-13-18(14-20(15-19)24(4,5)6)21(25)12-9-16-7-10-17(11-8-16)22(26)27/h7-15H,1-6H3,(H,26,27)	FOUVTBKPJRMLPE-UHFFFAOYSA-N		chebi:23086		lincs	LSM-3132;	;formula	C24H28O3
chebi:121411				N-(3-nitrophenyl)-1,3-benzodioxole-5-carboxamide		C1OC2=C(O1)C=C(C=C2)C(=O)NC3=CC(=CC=C3)[N+](=O)[O-]	C14H10N2O5	286.240	InChI=1S/C14H10N2O5/c17-14(9-4-5-12-13(6-9)21-8-20-12)15-10-2-1-3-11(7-10)16(18)19/h1-7H,8H2,(H,15,17)	NRAPTJKMEMMXTF-UHFFFAOYSA-N				lincs	LSM-32854;	;formula	C14H10N2O5
chebi:122914				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		523.529	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCC5=C(C=CC(=C5)F)F	QUIMTGQEYLWUJB-HYBZQTAMSA-N	C28H27F2N3O5	InChI=1S/C28H27F2N3O5/c29-18-1-3-23(30)17(10-18)14-32-26(35)13-20-12-22-21-11-19(33-27(36)9-16-5-7-31-8-6-16)2-4-24(21)38-28(22)25(15-34)37-20/h1-8,10-11,20,22,25,28,34H,9,12-15H2,(H,32,35)(H,33,36)/t20-,22+,25-,28-/m1/s1				lincs	LSM-34357;	;formula	C28H27F2N3O5
chebi:32006				piperazine phosphate		Pincets (TN)	O.OP(O)(O)=O.C1CNCCN1	202.146	InChI=1S/C4H10N2.H3O4P.H2O/c1-2-6-4-3-5-1;1-5(2,3)4;/h5-6H,1-4H2;(H3,1,2,3,4);1H2	C4H10N2.H2O.H3O4P	Piperazine phosphate	PMGABIJVFLPSLS-UHFFFAOYSA-N				cas	18534-18-4;	;kegg	C12839	D01393;	;formula	C4H10N2.H2O.H3O4P
chebi:66132				kaempferol 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside]-7-O-beta-D-glucopyranoside		GFXMZXPRAAYHIX-YTUFKZFNSA-N	3-[(6-deoxy-2-O-{6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside	C42H46O22	InChI=1S/C42H46O22/c1-16-28(48)34(54)39(64-41-36(56)33(53)30(50)25(62-41)15-57-26(47)11-4-17-2-7-19(44)8-3-17)42(58-16)63-38-31(51)27-22(46)12-21(59-40-35(55)32(52)29(49)24(14-43)61-40)13-23(27)60-37(38)18-5-9-20(45)10-6-18/h2-13,16,24-25,28-30,32-36,39-46,48-50,52-56H,14-15H2,1H3/b11-4+/t16-,24+,25+,28-,29+,30+,32-,33-,34+,35+,36+,39+,40+,41-,42-/m0/s1	902.80140	[H][C@]1(O[C@H](COC(=O)\\C=C\\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@H]1O)Oc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)cc1		chebi:22798	chebi:36087		reaxys	9037152;	;formula	C42H46O22;	;pmid	11738417	11429248
chebi:114866				1-(1,4-dioxan-2-yl)-N-[[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine		379.453	NJPYPBRTHCCIND-UHFFFAOYSA-N	CN(CC1COCCO1)CC2=NC(=NO2)C(C3=CC=CC=C3)C4=CC=CC=C4	InChI=1S/C22H25N3O3/c1-25(14-19-16-26-12-13-27-19)15-20-23-22(24-28-20)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19,21H,12-16H2,1H3	C22H25N3O3				lincs	LSM-26328;	;formula	C22H25N3O3
chebi:65340				5-formyltetrahydrofolate(2-)		(2S)-2-[(4-{[(2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzoyl)amino]pentanedioate	[H]C(=O)N1C(CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12	InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/t12?,13-/m0/s1	471.42340	VVIAGPKUTFNRDU-ABLWVSNPSA-L	C20H21N7O7		chebi:28965		formula	C20H21N7O7
chebi:127475				(8R,9R,10S)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		C29H32FN3O3	RFUZVCVZMIURGH-UPRLRBBYSA-N	489.582	COC1=CC=C(C=C1)NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@H]3CO)C4=CC=C(C=C4)C5=CC=CC=C5F	InChI=1S/C29H32FN3O3/c1-36-23-14-12-22(13-15-23)31-29(35)32-16-4-5-17-33-26(18-32)28(27(33)19-34)21-10-8-20(9-11-21)24-6-2-3-7-25(24)30/h2-3,6-15,26-28,34H,4-5,16-19H2,1H3,(H,31,35)/t26-,27+,28+/m0/s1				lincs	LSM-39033;	;formula	C29H32FN3O3
chebi:35904				4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate		4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate	CSURGFUIIZATMZ-UHFFFAOYSA-M	C12H7O4S	InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/p-1	247.24700	[H]C(=CC(=O)C([O-])=O)c1sc2ccccc2c1O		chebi:35179		formula	C12H7O4S
chebi:108874				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	AZWNSNCWAAAZSD-VKIDHGPPSA-N	604.662	InChI=1S/C31H39F3N4O5/c1-19-16-38(20(2)18-39)29(41)25-15-24(35-28(40)21-7-5-4-6-8-21)13-14-26(25)43-27(19)17-37(3)30(42)36-23-11-9-22(10-12-23)31(32,33)34/h9-15,19-21,27,39H,4-8,16-18H2,1-3H3,(H,35,40)(H,36,42)/t19-,20+,27-/m0/s1	C31H39F3N4O5				lincs	LSM-20273;	;formula	C31H39F3N4O5
chebi:113871				(2S,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		InChI=1S/C24H34N4O3/c1-17-13-28(18(2)16-29)24(30)20-7-6-8-21(26(3)4)23(20)31-22(17)15-27(5)14-19-9-11-25-12-10-19/h6-12,17-18,22,29H,13-16H2,1-5H3/t17-,18-,22-/m1/s1	OVBQAIOLOOTXQW-JBYIUTFZSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	426.553	C24H34N4O3		chebi:23665		lincs	LSM-25303;	;formula	C24H34N4O3
chebi:96685				(2S,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[2-(2-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C28H36N4O3/c1-20-16-32(21(2)19-33)28(34)25-14-23(11-12-24-10-6-7-13-29-24)15-30-27(25)35-26(20)18-31(3)17-22-8-4-5-9-22/h6-7,10,13-15,20-22,26,33H,4-5,8-9,16-19H2,1-3H3/t20-,21-,26+/m0/s1	C28H36N4O3	CLQLHKYRPGBFMB-ISJBWFOZSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=N3)O[C@@H]1CN(C)CC4CCCC4)[C@@H](C)CO	476.611		chebi:35618		lincs	LSM-8064;	;formula	C28H36N4O3
chebi:53019				glycan G00008		(C5H8)nC108H184N2O77P2	(Glc)3(GlcNAc)2(Man)9(PP-Dol)1		chebi:15926		kegg	G00008;	;formula	(C5H8)nC108H184N2O77P2
chebi:116219				5-methyl-N-(3-pyridinyl)-3-isoxazolecarboxamide		203.198	InChI=1S/C10H9N3O2/c1-7-5-9(13-15-7)10(14)12-8-3-2-4-11-6-8/h2-6H,1H3,(H,12,14)	UMGGLCPRBMHTEY-UHFFFAOYSA-N	CC1=CC(=NO1)C(=O)NC2=CN=CC=C2	C10H9N3O2				lincs	LSM-27675;	;formula	C10H9N3O2
chebi:129660				4-[(3aR,4S,9bR)-1-[cyclohexyl(oxo)methyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		RPJFVTCWZHMVQZ-NQHRYMMQSA-N	InChI=1S/C26H29N3O2/c27-15-17-6-8-18(9-7-17)20-10-11-23-22(14-20)25-21(24(16-30)28-23)12-13-29(25)26(31)19-4-2-1-3-5-19/h6-11,14,19,21,24-25,28,30H,1-5,12-13,16H2/t21-,24-,25-/m1/s1	415.528	C26H29N3O2	C1CCC(CC1)C(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CC=C(C=C5)C#N)N[C@@H]3CO				lincs	LSM-41211;	;formula	C26H29N3O2
chebi:38372				cis-2-dodecenoic acid		InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10-	cis-dodec-2-enoic acid	2c-Dodecensaeure	12:1, n-10 cis	C12H22O2	BDSF	Burkholderia diffusible signal factor	PAWGRNGPMLVJQH-KHPPLWFESA-N	cis-Dodec-2-ensaeure	198.30188	(2Z)-dodec-2-enoic acid	CCCCCCCCC\\C=C/C(O)=O	C12:1, n-10 cis	(Z)-2-dodecenoic acid	cis-2-lauroleic acid		chebi:38371		lipid_maps_instance	LMFA01030224;	;reaxys	1722818;	;formula	C12H22O2;	;pmid	19482924	20624216
chebi:15524		chebi:14326	chebi:5436	chebi:24332		glutaryl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC(O)=O	Glutaryl-CoA	InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21+,25-/m1/s1	SYKWLIJQEHRDNH-CKRMAKSASA-N	881.63474	coenzyme A, S-(hydrogen pentanedioate)	4-carboxybutanoyl-coenzyme A	glutaryl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	4-carboxybutanoyl-CoA	C26H42N7O19P3S		chebi:24333		um-bbd_compid	c0222;	;pdbechem	GRA;	;kegg	C00527;	;hmdb	HMDB01339;	;formula	C26H42N7O19P3S;	;cas	3131-84-8;	;pmid	11024031	6547838	3971969	853337	8722121
chebi:9068				Se-methylselenocysteine		Se-Methyl-selenocysteine	C[Se]CC(N)C(O)=O	2-amino-3-methylselanylpropanoic acid	InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)	C4H9NO2Se	182.08000	XDSSPSLGNGIIHP-UHFFFAOYSA-N	Selenium methyl cysteine	Selenohomocysteine	Se-Methylselenocysteine	3-(Methylseleno)alanine	Selenomethylselenocysteine		chebi:83925		beilstein	3930828;	;cas	2574-71-2;	;formula	C4H9NO2Se
chebi:127678				(6R,7S,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-2-one		JEIGSWUEAJXIOX-IPJJNNNSSA-N	InChI=1S/C22H28N2O3/c1-4-20(26)23-12-18-22(19(14-25)24(18)21(27)13-23)17-10-8-16(9-11-17)7-5-6-15(2)3/h8-11,15,18-19,22,25H,4,6,12-14H2,1-3H3/t18-,19-,22-/m0/s1	C22H28N2O3	CCC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C	368.470				lincs	LSM-39235;	;formula	C22H28N2O3
chebi:103602				(2S,3S,4R)-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]-2-azetidinecarbonitrile		365.494	CCC1=CN=C(S1)N2[C@H]([C@H]([C@H]2C#N)C3=CC=C(C=C3)C#CC(C)C)CO	C21H23N3OS	DBBLKINRPPNEJI-AABGKKOBSA-N	InChI=1S/C21H23N3OS/c1-4-17-12-23-21(26-17)24-18(11-22)20(19(24)13-25)16-9-7-15(8-10-16)6-5-14(2)3/h7-10,12,14,18-20,25H,4,13H2,1-3H3/t18-,19+,20+/m1/s1				lincs	LSM-14946;	;formula	C21H23N3OS
chebi:57951				L-saccharopinate(1-)		L-saccharopinate anion	C11H19N2O6	[NH3+][C@@H](CCCC[NH2+][C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O	(2S)-2-{[(5S)-5-azaniumyl-5-carboxylatopentyl]azaniumyl}pentanedioate	ZDGJAHTZVHVLOT-YUMQZZPRSA-M	L-saccharopinate	275.27840	InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-/m0/s1	L-saccharopine		chebi:35753	chebi:33558		metacyc	SACCHAROPINE;	;formula	C11H19N2O6
chebi:100848				N-[(3-fluorophenyl)methyl]-2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]-2-oxanyl]acetamide		COC1=CC=CC=C1S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=CC=C3)F	466.525	InChI=1S/C22H27FN2O6S/c1-30-19-7-2-3-8-21(19)32(28,29)25-18-10-9-17(31-20(18)14-26)12-22(27)24-13-15-5-4-6-16(23)11-15/h2-8,11,17-18,20,25-26H,9-10,12-14H2,1H3,(H,24,27)/t17-,18+,20+/m1/s1	ZNMNRMGCWQWZTD-HBFSDRIKSA-N	C22H27FN2O6S				lincs	LSM-12222;	;formula	C22H27FN2O6S
chebi:131031				(6R,7S,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		338.444	C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CNCC(=O)N4[C@@H]3CO	XPSHGEXNPFHUTP-ZVDOUQERSA-N	InChI=1S/C21H26N2O2/c24-14-19-21(18-12-22-13-20(25)23(18)19)17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h8-11,15,18-19,21-22,24H,1-5,12-14H2/t18-,19+,21-/m0/s1	C21H26N2O2				lincs	LSM-42579;	;formula	C21H26N2O2
chebi:15850		chebi:11215	chebi:653	chebi:605	chebi:11244		1-O-alkyl-sn-glycerol		C3H7O3R	1-O-alkyl-sn-glycerols	1-O-alkyl-sn-glycerol	1-Alkyl-sn-glycerol	OC[C@H](O)CO[*]	1-alkyl-sn-glycerols	91.08590		chebi:77997	chebi:52575		kegg	C02773;	;formula	C3H7O3R
chebi:97387				2-[(2S,4aS,12aS)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		WCNQFBRPFNRKRV-PAUTXSKSSA-N	InChI=1S/C31H32FN3O6S/c1-35-26-12-11-23(17-30(36)33-22-14-19-6-2-3-7-20(19)15-22)41-28(26)18-40-27-13-10-21(16-24(27)31(35)37)34-42(38,39)29-9-5-4-8-25(29)32/h2-10,13,16,22-23,26,28,34H,11-12,14-15,17-18H2,1H3,(H,33,36)/t23-,26-,28+/m0/s1	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4F)CC(=O)NC5CC6=CC=CC=C6C5	C31H32FN3O6S	593.668		chebi:35358		lincs	LSM-8766;	;formula	C31H32FN3O6S
chebi:74505				Ins-1-P-Cer-A		O[C@H](C[*])[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C[*]	IPC-A	C12H22NO11PR2	inositol-P-ceramide-A		chebi:60245		formula	C12H22NO11PR2
chebi:95923				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide		XYWPMUCHOREPKK-GLDPYIMESA-N	510.586	InChI=1S/C26H34N6O5/c1-18-13-32(19(2)16-33)25(34)10-7-11-31-14-21(27-29-31)17-36-24(18)15-30(3)26(35)22-12-23(37-28-22)20-8-5-4-6-9-20/h4-6,8-9,12,14,18-19,24,33H,7,10-11,13,15-17H2,1-3H3/t18-,19+,24-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)N=N2)[C@H](C)CO	C26H34N6O5		chebi:24995		lincs	LSM-7302;	;formula	C26H34N6O5
chebi:71041				3-dehydrohexadecasphinganine		InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h15,18H,2-14,17H2,1H3/t15-/m0/s1	CCCCCCCCCCCCCC(=O)[C@@H](N)CO	3-ketohexadecasphinganine	271.43870	C16H33NO2	C16 3-dehydrosphinganine	RYNAFXPWYRVRJV-HNNXBMFYSA-N	(2S)-2-amino-1-hydroxyhexadecan-3-one				formula	C16H33NO2
chebi:63198				N(2)-[(R)-2-amino-2-phenylacetyl]-N-butyl-L-cysteinamide		N(2)-[(2R)-2-amino-2-phenylacetyl]-N-butyl-L-cysteinamide	309.42700	CCCCNC(=O)[C@H](CS)NC(=O)[C@H](N)c1ccccc1	QUSAGIASCUTMNI-QWHCGFSZSA-N	C15H23N3O2S	InChI=1S/C15H23N3O2S/c1-2-3-9-17-14(19)12(10-21)18-15(20)13(16)11-7-5-4-6-8-11/h4-8,12-13,21H,2-3,9-10,16H2,1H3,(H,17,19)(H,18,20)/t12-,13+/m0/s1		chebi:46761		pmid	21425867;	;formula	C15H23N3O2S
chebi:126316				(6R,7S,8R)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-(1-oxo-2-phenylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CC4=CC=CC=C4	416.513	C26H28N2O3	InChI=1S/C26H28N2O3/c1-18(2)8-9-19-10-12-21(13-11-19)26-22-15-27(16-25(31)28(22)23(26)17-29)24(30)14-20-6-4-3-5-7-20/h3-7,10-13,18,22-23,26,29H,14-17H2,1-2H3/t22-,23-,26-/m0/s1	QLTLHCXYXFRUOC-FXSPECFOSA-N				lincs	LSM-37882;	;formula	C26H28N2O3
chebi:48139				unbranched siloxane		unbranched siloxanes	H3Si[OSiH2]nOSiH3	H6OSi2(H2OSi)n				formula	H6OSi2(H2OSi)n
chebi:58665				alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide(1-)		1306.35500	C56H95N3O31R	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]3CO)[C@@H]2O)[C@@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO	alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphing-4-enine		chebi:79346	chebi:90390	chebi:35757		formula	C56H95N3O31R
chebi:66254				topopyrone C		Cc1cc(=O)c2c(O)cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c2o1	5,9,11-trihydroxy-2-methyl-4H-naphtho[2,3-h]chromene-4,7,12-trione	AWDAPFGGFWZKGB-UHFFFAOYSA-N	338.26780	C18H10O7	InChI=1S/C18H10O7/c1-6-2-10(20)15-12(22)5-9-14(18(15)25-6)17(24)13-8(16(9)23)3-7(19)4-11(13)21/h2-5,19,21-22H,1H3		chebi:25830		pmid	11099218	11099219	18248813;	;formula	C18H10O7;	;reaxys	8728026
chebi:95932				1-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		KJZOGGIMPWHLRO-DGUDUIIESA-N	581.587	InChI=1S/C30H30F3N5O4/c1-18-15-38(19(2)17-39)28(40)25-12-22(21-6-4-20(13-34)5-7-21)14-35-27(25)42-26(18)16-37(3)29(41)36-24-10-8-23(9-11-24)30(31,32)33/h4-12,14,18-19,26,39H,15-17H2,1-3H3,(H,36,41)/t18-,19-,26-/m0/s1	C30H30F3N5O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-7311;	;formula	C30H30F3N5O4
chebi:71846				phosphatidylethanolamine O-36:0 zwitterion		PE O-36:0	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	C41H84NO7P	PE(O-36:0)	phosphatidylethanolamine(O-36:0)	734.0819		chebi:68488		formula	C41H84NO7P
chebi:66662				6alpha-malonyloxymanoyl oxide		C23H36O5	3-{[(3R,4aR,6S,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyldodecahydro-1H-benzo[f]chromen-6-yl]oxy}-3-oxopropanoic acid	JZRGFUZJIZSKTF-ALFLKXBZSA-N	[H][C@]12CC[C@@](C)(O[C@]1(C)C[C@H](OC(=O)CC(O)=O)[C@@]1([H])C(C)(C)CCC[C@]21C)C=C	InChI=1S/C23H36O5/c1-7-21(4)12-9-16-22(5)11-8-10-20(2,3)19(22)15(14-23(16,6)28-21)27-18(26)13-17(24)25/h7,15-16,19H,1,8-14H2,2-6H3,(H,24,25)/t15-,16+,19-,21-,22+,23+/m0/s1	392.52890		chebi:38083	chebi:37407		reaxys	19154464;	;formula	C23H36O5;	;pmid	18582112
chebi:60371				(S)-etodolac		(S)-(+)-etodolac	CCc1cccc2c3CCO[C@@](CC)(CC(O)=O)c3[nH]c12	InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/t17-/m0/s1	(+)-etodolac	(+)-[1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid	NNYBQONXHNTVIJ-KRWDZBQOSA-N	287.35350	C17H21NO3	[(1S)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid		chebi:4909		formula	C17H21NO3
chebi:104580				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		GPFIDTWNGXWRJK-HNFJUSDZSA-N	C30H45N3O6S	InChI=1S/C30H45N3O6S/c1-22-19-33(23(2)21-34)30(35)27-18-25(31(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-32(6)40(36,37)26-13-8-7-9-14-26/h7-9,13-16,18,22-24,29,34H,10-12,17,19-21H2,1-6H3/t22-,23+,24-,29+/m0/s1	575.762	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-15944;	;formula	C30H45N3O6S
chebi:126124				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC	666.849	InChI=1S/C37H54N4O7/c1-25-22-41(26(2)24-42)36(44)32-21-30(38-35(43)28-12-7-6-8-13-28)16-19-33(32)48-27(3)11-9-10-20-47-34(25)23-40(4)37(45)39-29-14-17-31(46-5)18-15-29/h14-19,21,25-28,34,42H,6-13,20,22-24H2,1-5H3,(H,38,43)(H,39,45)/t25-,26-,27-,34-/m1/s1	SSDPHNXAXFTDFA-CYCDCDHJSA-N	C37H54N4O7		chebi:24995		lincs	LSM-37691;	;formula	C37H54N4O7
chebi:113470				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzamide		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=CC=C3)[C@H](C)CO	443.540	C23H33N5O4	XQMLHVPKHCFFAW-WAOWUJCRSA-N	InChI=1S/C23H33N5O4/c1-17-13-27(18(2)15-29)22(30)10-7-11-28-20(12-24-25-28)16-32-21(17)14-26(3)23(31)19-8-5-4-6-9-19/h4-6,8-9,12,17-18,21,29H,7,10-11,13-16H2,1-3H3/t17-,18+,21+/m0/s1		chebi:24995		lincs	LSM-24877;	;formula	C23H33N5O4
chebi:82877				(R)-econazole		1-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole	Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1	InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m0/s1	LEZWWPYKPKIXLL-SFHVURJKSA-N	C18H15Cl3N2O	381.68400		chebi:82873		reaxys	21389137;	;formula	C18H15Cl3N2O
chebi:123167				[2-[(2-chloro-6-fluorophenyl)methylthio]-4,5-dihydroimidazol-1-yl]-(2-furanyl)methanone		MZFCXQDDVQVWJX-UHFFFAOYSA-N	338.786	C15H12ClFN2O2S	InChI=1S/C15H12ClFN2O2S/c16-11-3-1-4-12(17)10(11)9-22-15-18-6-7-19(15)14(20)13-5-2-8-21-13/h1-5,8H,6-7,9H2	C1CN(C(=N1)SCC2=C(C=CC=C2Cl)F)C(=O)C3=CC=CO3		chebi:36055		lincs	LSM-34609;	;formula	C15H12ClFN2O2S
chebi:50582				alkenyl alcohol		hydroxyalkene	hydroxyalkenes	alkenyl alcohols		chebi:2571		formula	
chebi:99945				N-[(4S,7S,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C27H35F2N3O5	519.582	ZVOSTPFCAQQCID-DPOKWSEZSA-N	InChI=1S/C27H35F2N3O5/c1-17-12-32(13-19-10-20(28)6-8-23(19)29)18(2)15-37-24-9-7-21(30-26(33)16-35-4)11-22(24)27(34)31(3)14-25(17)36-5/h6-11,17-18,25H,12-16H2,1-5H3,(H,30,33)/t17-,18-,25+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=C(C=CC(=C3)F)F		chebi:24995		lincs	LSM-11324;	;formula	C27H35F2N3O5
chebi:97426				1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R,3S)-3-methoxy-2-methyl-4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butyl]-3-[4-(trifluoromethyl)phenyl]urea		535.582	C22H32F3N5O5S	C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@@H](CN(C)S(=O)(=O)C2=CN(C=N2)C)OC	DUWNSMSZAPHBFZ-GPMSIDNRSA-N	InChI=1S/C22H32F3N5O5S/c1-15(19(35-5)11-29(4)36(33,34)20-12-28(3)14-26-20)10-30(16(2)13-31)21(32)27-18-8-6-17(7-9-18)22(23,24)25/h6-9,12,14-16,19,31H,10-11,13H2,1-5H3,(H,27,32)/t15-,16-,19-/m1/s1				lincs	LSM-8805;	;formula	C22H32F3N5O5S
chebi:76819				demethylmacrocin(1+)		InChI=1S/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/p+1/b13-12+,21-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-/m1/s1	C44H74NO17	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(\\C)=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O	ALZAOGATQMXJKX-UQRCBBHQSA-O	[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylazaniumyl)-beta-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-beta-D-allopyranoside	demethylmacrocin	889.05430				metacyc	DEMETHYLMACROCIN;	;formula	C44H74NO17
chebi:65936				futokadsurin A		InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3/t12-,13-,20+,21-/m0/s1	COc1cc(ccc1O)[C@@H]1O[C@@H]([C@@H](C)[C@@H]1C)c1ccc(OC)c(OC)c1	358.42810	4-[rel-(2R,3S,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl]-2-methoxyphenol	C21H26O5	rel-(7S,8S,7'R,8'S)-3,4,3'-trimethoxy-4'-hydroxy-7,7'-epoxylignan	YPQNDHHCUQGPFN-IRTBSJMASA-N		chebi:51683		pmid	17764190	15635246;	;formula	C21H26O5;	;reaxys	10123916
chebi:109222				2-[(3-cyano-8-methyl-2-quinolinyl)thio]-N-(2-oxolanylmethyl)acetamide		C18H19N3O2S	CC1=CC=CC2=C1N=C(C(=C2)C#N)SCC(=O)NCC3CCCO3	InChI=1S/C18H19N3O2S/c1-12-4-2-5-13-8-14(9-19)18(21-17(12)13)24-11-16(22)20-10-15-6-3-7-23-15/h2,4-5,8,15H,3,6-7,10-11H2,1H3,(H,20,22)	HKLLGDGHTQAYBR-UHFFFAOYSA-N	341.429				lincs	LSM-20619;	;formula	C18H19N3O2S
chebi:148332		chebi:705445		2,5,6-trichloro-1-(beta-D-erythrofuranosyl)benzimidazole		323.56000	(2R,3R,4R)-2-(2,5,6-trichloro-1H-benzimidazol-1-yl)tetrahydrofuran-3,4-diol	NTRQBZYSNNMYPH-OPRDCNLKSA-N	C11H9Cl3N2O3	O[C@@H]1CO[C@H]([C@@H]1O)n1c(Cl)nc2cc(Cl)c(Cl)cc12	2,5,6-trichloro-1-(beta-D-erythrofuranosyl)benzimidazole	InChI=1S/C11H9Cl3N2O3/c12-4-1-6-7(2-5(4)13)16(11(14)15-6)10-9(18)8(17)3-19-10/h1-2,8-10,17-18H,3H2/t8-,9-,10-/m1/s1				pmid	10882374	12672244;	;formula	C11H9Cl3N2O3
chebi:88783				DG(14:1(9Z)/18:1(9Z)/0:0)		Diacylglycerol(14:1w5/18:1w9)	Diacylglycerol	HJBMLXDFAMFHQW-QGYSHCINSA-N	Diglyceride	C35H64O5	1-Myristoleoyl-2-oleoyl-sn-glycerol	Diacylglycerol(14:1/18:1)	DG(14:1n5/18:1n9)	DAG(32:2)	DAG(14:1/18:1)	(2S)-1-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate	Diacylglycerol(32:2)	DAG(14:1n5/18:1n9)	DG(32:2)	564.881	DG(14:1w5/18:1w9)	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])O	DG(14:1/18:1)	InChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h10,12,16-17,33,36H,3-9,11,13-15,18-32H2,1-2H3/b12-10-,17-16-/t33-/m0/s1	Diacylglycerol(14:1n5/18:1n9)	DAG(14:1w5/18:1w9)		chebi:18035		hmdb	HMDB07044;	;pmid	20671299;	;formula	C35H64O5
chebi:15980		chebi:11006	chebi:350	chebi:18696	chebi:44662	chebi:18695		(R)-pantoate		PANTOATE	C6H11O4	(R)-Pantoate	OTOIIPJYVQJATP-BYPYZUCNSA-M	147.14914	(R)-pantoate	InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1	(2R)-2,4-dihydroxy-3,3-dimethylbutanoate	CC(C)(CO)[C@@H](O)C([O-])=O		chebi:36059		drugbank	DB01930;	;pdbechem	PAF;	;kegg	C00522;	;formula	C6H11O4
chebi:72943				2-deoxyribose 5-triphosphate(4-)		370.03840	InChI=1S/C5H13O13P3/c6-3-1-5(7)16-4(3)2-15-20(11,12)18-21(13,14)17-19(8,9)10/h3-7H,1-2H2,(H,11,12)(H,13,14)(H2,8,9,10)/p-4/t3-,4+,5+/m0/s1	C5H9O13P3	O[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1	2-deoxyribose 5-triphosphate	VGYGUKCLUFVVQO-VPENINKCSA-J				metacyc	DEOXYRIBOSE-TRIPHOSPHATE;	;formula	C5H9O13P3
chebi:2012				5-(3'-carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinic acid		5-(3-carboxy-3-oxoprop-1-en-1-yl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid	C10H7NO7	ATWKTZAAIUROID-UHFFFAOYSA-N	OC(=O)C(=O)C=Cc1c(O)cc([nH]c1=O)C(O)=O	253.16510	InChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)		chebi:36145		kegg	C05641;	;formula	C10H7NO7
chebi:38590				chlorethoxyfos		C6H11Cl4O3PS	O,O-diethyl O-(1,2,2,2-tetrachloroethyl) phosphorothioate	336.00030	O,O-diethyl O-(1,2,2,2-tetrachloroethyl) thiophosphate	InChI=1S/C6H11Cl4O3PS/c1-3-11-14(15,12-4-2)13-5(7)6(8,9)10/h5H,3-4H2,1-2H3	CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl	Chloroethoxyfos	XFDJMIHUAHSGKG-UHFFFAOYSA-N	Chlorethoxyphos				cas	54593-83-8;	;beilstein	2505303;	;kegg	C18677;	;formula	C6H11Cl4O3PS
chebi:106522				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C29H41N3O4/c1-6-10-28(33)30-24-13-14-26-25(17-24)29(34)31(4)19-27(35-5)21(2)18-32(22(3)20-36-26)16-15-23-11-8-7-9-12-23/h7-9,11-14,17,21-22,27H,6,10,15-16,18-20H2,1-5H3,(H,30,33)/t21-,22-,27+/m0/s1	DDLXNYQUNGDADK-BCQCSXDESA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC3=CC=CC=C3)C	C29H41N3O4	495.655		chebi:24995		lincs	LSM-17880;	;formula	C29H41N3O4
chebi:18101		chebi:12014	chebi:40091	chebi:1874	chebi:20419		4-hydroxyphenylacetic acid		4-Hydroxyphenylacetic acid	p-hydroxyphenylacetic acid	InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)	C8H8O3	XQXPVVBIMDBYFF-UHFFFAOYSA-N	152.14732	(4-hydroxyphenyl)acetic acid	4-hydroxybenzeneacetic acid	(p-hydroxyphenyl)acetic acid	4-carboxymethylphenol	4-Hydroxyphenylacetate	OC(=O)Cc1ccc(O)cc1	4-hydroxyphenylacetic acid		chebi:25384		wikipedia	4-hydroxyphenylacetic_acid;	;um-bbd_compid	c0271;	;pdbechem	4HP;	;kegg	C00642;	;hmdb	HMDB00020;	;formula	C8H8O3;	;cas	156-38-7;	;reaxys	1448766;	;pmid	977696	7126379	11339992	21476434	22296160	24831010	24636068;	;metacyc	4-HYDROXYPHENYLACETATE
chebi:48332				5-(1-methoxybutan-2-yl)isolongifol-5-ene		VLTVWKKPNYFSMO-NEYBVYDXSA-N	C20H34O	InChI=1S/C20H34O/c1-7-14(13-21-6)16-9-10-18(2,3)20-11-8-15(12-20)19(4,5)17(16)20/h14-15H,7-13H2,1-6H3/t14?,15-,20-/m0/s1	290.48336	5-(1-methoxybut-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene	CCC(COC)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1				patent	WO2007030963;	;formula	C20H34O
chebi:59066				oxolinate		C13H10NO5	5-ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxylate	5-ethyl-8-oxo-5,8-dihydro-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate	KYGZCKSPAKDVKC-UHFFFAOYSA-M	260.22220	CCn1cc(C([O-])=O)c(=O)c2cc3OCOc3cc12	InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)/p-1		chebi:38773		beilstein	3563086;	;pmid	776048;	;formula	C13H10NO5
chebi:32375				petroselinate		281.454	C(C/C=C\\CCCCCCCCCCC)CCC(=O)[O-]	(6Z)-octadec-6-enoate	C18H33O2	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/p-1/b13-12-	cis-Delta(6)-octadecenoate	(6Z)-petroselinate	cis-octadec-6-enoate	CNVZJPUDSLNTQU-SEYXRHQNSA-M	(6Z)-octadecenoate	cis-omega-12-octadecenoate	cis-petroselinate	(Z)-6-octadecenoate		chebi:2580	chebi:57560	chebi:78049		formula	C18H33O2
chebi:95869				(2S,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C25H37N3O5/c1-17-13-28(18(2)16-29)25(31)22-11-21(6-5-19(3)30)12-26-24(22)33-23(17)15-27(4)14-20-7-9-32-10-8-20/h11-12,17-20,23,29-30H,7-10,13-16H2,1-4H3/t17-,18+,19-,23-/m1/s1	459.579	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)CC3CCOCC3)[C@@H](C)CO	AEYCXANGZGGWKX-ISJRUSPKSA-N	C25H37N3O5		chebi:35618		lincs	LSM-7248;	;formula	C25H37N3O5
chebi:124444				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		560.642	C31H36N4O6	GOLGPKZUGFBYOC-WURXVLGASA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	InChI=1S/C31H36N4O6/c1-20-15-35(21(2)18-36)30(37)14-24-13-25(33-31(38)23-8-10-32-11-9-23)5-7-26(24)41-29(20)17-34(3)16-22-4-6-27-28(12-22)40-19-39-27/h4-13,20-21,29,36H,14-19H2,1-3H3,(H,33,38)/t20-,21-,29-/m0/s1				lincs	LSM-35886;	;formula	C31H36N4O6
chebi:63023				alpha-D-Gal-(1->4)-alpha-D-Gal-OMe		alpha-D-Galp-(1->4)-alpha-D-Galp-OMe	FHNIYFZSHCGBPP-OVGWDEKYSA-N	356.32310	alpha-D-galactosyl-(1->4)-alpha-D-galactosyl-OMe	Galalpha1-4Galalpha-OMe	CO[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	methyl alpha-D-galactosyl-(1->4)-alpha-D-galactoside	methyl alpha-D-galactopyranosyl-(1->4)-alpha-D-galactopyranoside	C13H24O11	InChI=1S/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8-,9-,10-,11+,12+,13-/m1/s1	methyl 4-O-alpha-D-galactopyranosyl-alpha-D-galactopyranoside				pmid	2456994;	;formula	C13H24O11;	;reaxys	1435815
chebi:89418				PC(18:4(6Z,9Z,12Z,15Z)/18:1(9Z))		1-Stearidonoyl-2-oleoyl-sn-glycero-3-phosphocholine	GPCho(18:4n3/18:1n9)	Phosphatidylcholine(36:5)	Phosphatidylcholine(18:4/18:1)	Phosphatidylcholine(18:4n3/18:1n9)	PC(18:4/18:1)	PC(36:5)	GPCho(36:5)	trimethyl(2-{[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)azanium	Lecithin	PC aa C36:5	780.067	PC(18:4w3/18:1w9)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,26,28,42H,6-7,9,11-13,15,17-19,24-25,27,29-41H2,1-5H3/b10-8-,16-14-,22-20-,23-21-,28-26-/t42-/m1/s1	C44H78NO8P	Phosphatidylcholine(18:4w3/18:1w9)	GPCho(18:4w3/18:1w9)	SQOJMBITSSDGAU-MAFUUHOFSA-N	GPCho(18:4/18:1)	PC(18:4n3/18:1n9)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08236;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H78NO8P
chebi:112296				N-[3-(3H-1,3-benzothiazol-2-ylidene)-4-oxo-1-cyclohexa-1,5-dienyl]-3-methyl-2-thiophenecarboxamide		InChI=1S/C19H14N2O2S2/c1-11-8-9-24-17(11)18(23)20-12-6-7-15(22)13(10-12)19-21-14-4-2-3-5-16(14)25-19/h2-10,21H,1H3,(H,20,23)	OREGLHWVLLRXKH-UHFFFAOYSA-N	C19H14N2O2S2	CC1=C(SC=C1)C(=O)NC2=CC(=C3NC4=CC=CC=C4S3)C(=O)C=C2	366.460				lincs	LSM-23708;	;formula	C19H14N2O2S2
chebi:28979		chebi:19317	chebi:883		4'-chlorobiphenyl-2,3-diol		Oc1cccc(-c2ccc(Cl)cc2)c1O	C12H9ClO2	2,3-Dihydroxy-4'-chlorobiphenyl	220.65136	4'-chloro-[1,1'-biphenyl]-2,3-diol	InChI=1S/C12H9ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,14-15H	DVSRTUCUOATCJD-UHFFFAOYSA-N				cas	119386-13-9;	;beilstein	8410406;	;kegg	C06586;	;formula	C12H9ClO2;	;um-bbd_compid	c0179
chebi:3806				Coelogin		300.307	InChI=1S/C17H16O5/c1-20-16-10-4-3-8-5-9(18)6-12-13(8)14(10)11(7-22-12)15(19)17(16)21-2/h5-6,18-19H,3-4,7H2,1-2H3	COc1c(O)c2COc3cc(O)cc4CCc(c1OC)c2-c34	Coelogin	QLYYIQVXUQYKGV-UHFFFAOYSA-N	C17H16O5				cas	82358-31-4;	;kegg	C10251;	;knapsack	C00002875;	;formula	C17H16O5
chebi:2887				Aspidofractine		C22H26N2O3	366.454	InChI=1S/C22H26N2O3/c1-27-18(26)16-13-20-7-4-11-23-12-10-21(19(20)23)15-5-2-3-6-17(15)24(14-25)22(16,21)9-8-20/h2-3,5-6,14,16,19H,4,7-13H2,1H3/t16-,19-,20+,21+,22+/m0/s1	COC(=O)[C@@H]1C[C@]23CCCN4CC[C@]5([C@H]24)c2ccccc2N(C=O)[C@]15CC3	XGYZDZNXCXHGBV-WVCANSMHSA-N	Aspidofractine				cas	2348-67-6;	;kegg	C09040;	;formula	C22H26N2O3
chebi:88853				4-Methyl-3-heptene		InChI=1S/C8H16/c1-4-6-8(3)7-5-2/h6H,4-5,7H2,1-3H3/b8-6+	CC/C(=C(\\C)/CCC)/[H]	112.213	C8H16	(3E)-4-methylhept-3-ene	KKVVJQGDNYIIMN-SOFGYWHQSA-N				hmdb	HMDB61911;	;pmid	17002399	12570774	16366707	24421258	16204997	18329690	15739908;	;formula	C8H16
chebi:107668				4-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide		CCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N	C10H12N4O2S2	284.360	InChI=1S/C10H12N4O2S2/c1-2-9-12-13-10(17-9)14-18(15,16)8-5-3-7(11)4-6-8/h3-6H,2,11H2,1H3,(H,13,14)	SVYBEBLNQGDRHF-UHFFFAOYSA-N		chebi:35358		lincs	LSM-19047;	;formula	C10H12N4O2S2
chebi:33542				trioxidosulfanidosulfate(1-)		DHCDFWKWKRSZHF-UHFFFAOYSA-M	[SO3(SH)](-)	InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1	113.13814	thiosulfate	[H]SS([O-])(=O)=O	trioxidosulfanidosulfate(1-)	HO3S2		chebi:33541		gmelin	239829;	;formula	HO3S2
chebi:109302				4-tert-butyl-N-[3-[4-[3-[[(4-tert-butylphenyl)-oxomethyl]amino]propyl]-1-piperazinyl]propyl]benzamide		C32H48N4O2	CC(C)(C)C1=CC=C(C=C1)C(=O)NCCCN2CCN(CC2)CCCNC(=O)C3=CC=C(C=C3)C(C)(C)C	WTTJSZMHLRCCHR-UHFFFAOYSA-N	520.750	InChI=1S/C32H48N4O2/c1-31(2,3)27-13-9-25(10-14-27)29(37)33-17-7-19-35-21-23-36(24-22-35)20-8-18-34-30(38)26-11-15-28(16-12-26)32(4,5)6/h9-16H,7-8,17-24H2,1-6H3,(H,33,37)(H,34,38)		chebi:22702		lincs	LSM-20700;	;formula	C32H48N4O2
chebi:75705				D-glucosaminic acid 6-phosphate(2-)		2-azaniumyl-2-deoxy-6-O-phosphonato-D-gluconate	2-amino-2-deoxy-D-gluconate 6-phosphate	InChI=1S/C6H14NO9P/c7-3(6(11)12)5(10)4(9)2(8)1-16-17(13,14)15/h2-5,8-10H,1,7H2,(H,11,12)(H2,13,14,15)/p-2/t2-,3-,4-,5-/m1/s1	[NH3+][C@H]([C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O	C6H12NO9P	2-amino-2-deoxy-D-gluconic acid 6-phosphate(2-)	273.13450	JZTCDGMXXSOZRP-TXICZTDVSA-L				metacyc	CPD-15586;	;formula	C6H12NO9P;	;pmid	23836865
chebi:75988		chebi:9917		teniposide		teniposide	C32H32O13S	COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3COC(O[C@H]3[C@H](O)[C@H]2O)c2cccs2)c2cc3OCOc3cc12	teniposidum	Vumon	4'-Demethylepipodophyllotoxin 9-(4,6-O-2-thenylidene-beta-D-glucopyranoside)	4'-Demethylepipodophyllotoxin-beta-D-thenylidene glucoside	NSC-122819	(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-(2-thienylmethylene)-beta-D-glucopyranoside	HSDB 6546	teniposido	NRUKOCRGYNPUPR-PSZSYXFXSA-N	656.65400	InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31?,32-/m0/s1	VM-26	NSC 122819		chebi:37581	chebi:35618	chebi:22798		wikipedia	Teniposide;	;pdbechem	9TP;	;kegg	D02698	C11153;	;hmdb	HMDB14587;	;formula	C32H32O13S;	;cas	29767-20-2;	;drugbank	DB00444;	;pmid	21430063	21821840	23266449	22644709	22846410	23466610	23838380	23679827;	;reaxys	1417328
chebi:41721				L-cysteine-S-dioxide		[H]S(=O)(=O)C[C@H](N)C(O)=O	InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2,9H,1,4H2,(H,5,6)/t2-/m0/s1	cysteine-S,S-dioxide	3-(dioxido-lambda(6)-sulfanyl)-L-alanine	153.15700	L-cysteine-S,S-dioxide	cysteine-S-dioxide	WVMUCBHSEHBMKA-REOHCLBHSA-N	2-amino-3-sulfino-propionic acid	C3H7NO4S				pdbechem	CSW;	;reaxys	1706746;	;formula	C3H7NO4S
chebi:71092				N-(2-hydroxynonadecanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		C42H81NO9	WIPJPGUPKLPVTH-HOLBESNJSA-N	InChI=1S/C42H81NO9/c1-4-5-6-7-8-9-10-11-12-13-14-17-21-24-27-30-36(46)41(50)43-34(32-51-42-40(49)39(48)38(47)37(31-44)52-42)35(45)29-26-23-20-18-15-16-19-22-25-28-33(2)3/h26,29,33-40,42,44-49H,4-25,27-28,30-32H2,1-3H3,(H,43,50)/b29-26+/t34-,35+,36?,37+,38+,39-,40+,42+/m0/s1	744.09380	CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	1-O-beta-D-glucosyl-N-(2-hydroxynonadecanoyl)-15-methylhexadecasphing-4-enine		chebi:70815		formula	C42H81NO9
chebi:74976				beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->3)-beta-D-GalpNAc-(1->4)-alpha-D-Glcp-(1->4)]-beta-D-GalpNAc-(1->3)-alpha-D-ManpO[CH2]5NH2		5-aminopentyl beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-D-glucosyl-(1->4)]-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-mannoside	5-aminopentyl beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-D-glucosyl-(1->4)-[beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-mannoside	beta-D-Glcp-(1->3)-beta-D-GalpNAc-(1->4)-alpha-D-Glcp-(1->4)-[beta-D-Glcp-(1->3)]-beta-D-GalpNAc-(1->3)-alpha-D-ManpO[CH2]5NH2	InChI=1S/C45H79N3O31/c1-14(55)47-22-37(77-43-31(64)28(61)24(57)16(8-49)71-43)26(59)18(10-51)69-40(22)75-35-20(12-53)74-45(33(66)30(35)63)76-36-21(13-54)73-41(79-39-27(60)19(11-52)70-42(34(39)67)68-7-5-3-4-6-46)23(48-15(2)56)38(36)78-44-32(65)29(62)25(58)17(9-50)72-44/h16-45,49-54,57-67H,3-13,46H2,1-2H3,(H,47,55)(H,48,56)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35-,36+,37-,38-,39+,40+,41+,42+,43+,44+,45-/m1/s1	RXCBAMIEGINJBX-NDEAUSGHSA-N	C45H79N3O31	PS-II	1158.11030	CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OCCCCCN)[C@H]2O)[C@H](NC(C)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5-aminopentyl beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-mannopyranoside	beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-GalNAc-(1->4)-alpha-D-Glc-(1->4)]-beta-D-GalNAc-(1->3)-alpha-D-ManO[CH2]5NH2				pmid	27091615	23836132	21609839;	;formula	C45H79N3O31;	;reaxys	21969827
chebi:86228				dithionitrobenzoic acid		Dithiobisnitrobenzoic acid	3,3'-disulfanediylbis(6-nitrobenzoic acid)	396.35200	3,3'-Dithiobis(6-nitrobenzoic acid)	Ellman's reagent	DTNB	InChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)	5,5'-dithiobis(2-nitrobenzoic acid)	KIUMMUBSPKGMOY-UHFFFAOYSA-N	5-(3-carboxy-4-nitro-phenyl)disulfanyl-2-nitrobenzoic acid	C14H8N2O8S2	2,2'-Dinitro-5,5'-dithiodibenzoesaeure	2,2'-Dinitro-5,5'-dithiodibenzoic acid	OC(=O)c1cc(SSc2ccc(c(c2)C(O)=O)[N+]([O-])=O)ccc1[N+]([O-])=O		chebi:35489	chebi:25553		pmid	25838867	25574855	25512332	25725518;	;wikipedia	Ellman's_reagent;	;formula	C14H8N2O8S2;	;cas	69-78-3;	;reaxys	1896821;	;metacyc	DITHIO-NITROBENZOATE
chebi:110878				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylmethanesulfonamide		513.692	ORDOAKKGIRZCMJ-CMCWBKRRSA-N	InChI=1S/C25H43N3O6S/c1-18-15-28(19(2)17-29)25(30)22-14-21(26(4)5)11-12-23(22)34-20(3)10-8-9-13-33-24(18)16-27(6)35(7,31)32/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19+,20-,24+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C	C25H43N3O6S		chebi:24995		lincs	LSM-22322;	;formula	C25H43N3O6S
chebi:91191				GS4012 free base(1+)		InChI=1S/C14H15NOS/c1-16-13-2-4-14(5-3-13)17-11-8-12-6-9-15-10-7-12/h2-7,9-10H,8,11H2,1H3/p+1	C=1C=[NH+]C=CC1CCSC=2C=CC(=CC2)OC	4-{2-[(4-methoxyphenyl)sulfanyl]ethyl}pyridin-1-ium	IUWQYMDPRUPDGB-UHFFFAOYSA-O	GS4012(1+)	246.350	C14H16NOS				formula	C14H16NOS
chebi:130587				1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		561.673	KYHZFTDIMWCHFE-BALWLHIASA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO	C31H39N5O5	InChI=1S/C31H39N5O5/c1-19(2)32-30(39)33-23-13-14-27-25(15-23)29(38)36(21(4)18-37)16-20(3)28(41-27)17-35(5)31(40)34-26-12-8-10-22-9-6-7-11-24(22)26/h6-15,19-21,28,37H,16-18H2,1-5H3,(H,34,40)(H2,32,33,39)/t20-,21+,28+/m0/s1				lincs	LSM-42136;	;formula	C31H39N5O5
chebi:75103				1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine		C42H80NO10P	O-{hydroxy[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(stearoyloxy)propoxy]phosphoryl}-L-serine	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP(O)(=O)OC[C@H](N)C(O)=O	1-C18:1(omega-9)-2-C18:0-phosphatidylserine	1-(9Z-octadecenoyl)-2-octadecanoyl-sn-glycero-3-phosphoserine	PS(18:1/18:0)	InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,38-39H,3-16,18,20-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-17-/t38-,39+/m1/s1	Phosphatidylserine(18:1omega9/18:0)	PS(18:1(9Z)/18:0)	Phosphatidylserine(36:1)	Phosphatidylserine(18:1/18:0)	1-Oleoyl-2-stearoyl-sn-glycero-3-phosphoserine	O-{hydroxy[(2R)-2-(octadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}-L-serine	790.05910	PS(18:1omega9/18:0)	PS(36:1)	VYDABBXFPODZIE-IAJQVIMPSA-N	1-(9Z)-octadecenoyl-2-octadecanoyl-sn-glycero-3-phospho-L-serine		chebi:11750		hmdb	HMDB12389;	;reaxys	1718517;	;formula	C42H80NO10P;	;lipid_maps_instance	LMGP03010034
chebi:121206				3,5,6-trichloro-N-[(5-methyl-2-thiophenyl)methylideneamino]-2-pyridinamine		InChI=1S/C11H8Cl3N3S/c1-6-2-3-7(18-6)5-15-17-11-9(13)4-8(12)10(14)16-11/h2-5H,1H3,(H,16,17)	C11H8Cl3N3S	320.627	CC1=CC=C(S1)C=NNC2=NC(=C(C=C2Cl)Cl)Cl	KVNXFKMMVOABSE-UHFFFAOYSA-N				lincs	LSM-32649;	;formula	C11H8Cl3N3S
chebi:19252				2'-deoxyribonucleoside 3'-monophosphate		2'-deoxyribonucleoside 3'-monophosphates		chebi:37014	chebi:19257		formula	
chebi:130516				[(8R,9R,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		CN1CCCCN2[C@@H](C1)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC	390.519	WJPROCFBRYRJTF-CCDWMCETSA-N	C25H30N2O2	InChI=1S/C25H30N2O2/c1-26-15-3-4-16-27-23(17-26)25(24(27)18-28)21-11-7-19(8-12-21)5-6-20-9-13-22(29-2)14-10-20/h7-14,23-25,28H,3-4,15-18H2,1-2H3/t23-,24-,25+/m0/s1				lincs	LSM-42065;	;formula	C25H30N2O2
chebi:17957		chebi:20522	chebi:12022	chebi:12021	chebi:46320	chebi:12086	chebi:2011		5-(2-hydroxyethyl)-4-methylthiazole		4-methyl-5-(2'-hydroxyethyl)-thiazole	Cc1ncsc1CCO	C6H9NOS	4-Methyl-5-(2-hydroxyethyl)-thiazole	5-(2-hydroxyethyl)-4-methylthiazole	4-Methyl-5-(2'-hydroxyethyl)-thiazole	143.20700	4-Methyl-5-thiazolethanol	InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3	Hemineurine	2-(4-methyl-1,3-thiazol-5-yl)ethanol	BKAWJIRCKVUVED-UHFFFAOYSA-N	5-(2-Hydroxyethyl)-4-methylthiazole		chebi:15734		pdbechem	TZE;	;kegg	C04294;	;hmdb	HMDB32985;	;formula	C6H9NOS;	;cas	137-00-8;	;metacyc	THZ;	;reaxys	114249;	;knapsack	C00007610;	;pmid	543872
chebi:31590				Falecalcitriol		Falecalcitoriol	C27H38F6O3	(+)-(5Z,7E)-26,26,26,27,27,27-Hexafluoro-9,10-secocholesta-5,7,10(19)-triene-1alpha,3beta,25-triol	Hornel (TN)	Falecalcitriol				cas	83805-11-2;	;kegg	D01662;	;formula	C27H38F6O3
chebi:132426				Chondrochloren A		C=1(C(=CC(=CC1)C[C@H](C(=O)O)NC([C@H](OC)[C@@H]([C@H](OC)/C=C(/C([C@@H](C)[C@H]([C@H](C)CCCC)O)=O)\\C)C)=O)Cl)O	XRLKWGTZAQXDTC-VWIRYSPTSA-N	569.276	C29H44ClNO8	InChI=1S/C29H44ClNO8/c1-8-9-10-16(2)25(33)19(5)26(34)17(3)13-24(38-6)18(4)27(39-7)28(35)31-22(29(36)37)15-20-11-12-23(32)21(30)14-20/h11-14,16,18-19,22,24-25,27,32-33H,8-10,15H2,1-7H3,(H,31,35)(H,36,37)/b17-13+/t16-,18-,19+,22-,24-,25+,27-/m1/s1				pmid	19171307;	;formula	C29H44ClNO8
chebi:110997				1-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C34H52N4O6	InChI=1S/C34H52N4O6/c1-23(2)35-34(41)36-28-13-16-31-30(18-28)33(40)38(25(4)22-39)19-24(3)32(43-17-9-8-10-26(5)44-31)21-37(6)20-27-11-14-29(42-7)15-12-27/h11-16,18,23-26,32,39H,8-10,17,19-22H2,1-7H3,(H2,35,36,41)/t24-,25+,26+,32-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	JCVAFPCEYZSYDX-XDMKPEOCSA-N	612.801		chebi:24995		lincs	LSM-22441;	;formula	C34H52N4O6
chebi:132587				monoisopropyl phthalate		isoproyl hydrogen phthalate	InChI=1S/C11H12O4/c1-7(2)15-11(14)9-6-4-3-5-8(9)10(12)13/h3-7H,1-2H3,(H,12,13)	1,2-Benzenedicarboxylic acid, 1-(1-methylethyl) ester	phthalic acid monoisopropyl ester	2-(isopropyloxycarbonyl)benzoic acid	2-{[(propan-2-yl)oxy]carbonyl}benzoic acid	1,2-benzenedicarboxylic acid monoisopropyl ester	1,2-Benzenedicarboxylic acid, mono(1-methylethyl) ester	C1(=CC=CC=C1C(=O)OC(C)C)C(=O)O	mono-2-propyl phthalate	C11H12O4	208.211	CXJOEMLCEGZVPL-UHFFFAOYSA-N		chebi:132610		cas	35118-50-4;	;pmid	12913283;	;formula	C11H12O4;	;reaxys	2105857
chebi:61826				beta-D-Glcp-(1->6)-beta-D-GlcpNAc-(1->3)-beta-D-Galp		InChI=1S/C20H35NO16/c1-5(24)21-9-13(28)11(26)8(4-33-20-15(30)14(29)10(25)6(2-22)35-20)36-19(9)37-17-12(27)7(3-23)34-18(32)16(17)31/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15-,16-,17+,18-,19+,20-/m1/s1	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O	C20H35NO16	RCIUSINUWSXECE-DTUVRTRGSA-N	beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	545.48900				pmid	18678667;	;formula	C20H35NO16
chebi:87231				lissamine flavine FF(1-)		6-amino-2-(4-methylphenyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5-sulfonate	Cc1ccc(cc1)N1C(=O)c2cccc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O	C19H13N2O5S	lissamine flavine FF anion	NISZMWZPLJGKCC-UHFFFAOYSA-M	381.38200	InChI=1S/C19H14N2O5S/c1-10-5-7-11(8-6-10)21-18(22)13-4-2-3-12-16(13)14(19(21)23)9-15(17(12)20)27(24,25)26/h2-9H,20H2,1H3,(H,24,25,26)/p-1		chebi:33554		formula	C19H13N2O5S
chebi:92344				N-(2,6-diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine		InChI=1S/C13H19N3/c1-3-10-6-5-7-11(4-2)12(10)16-13-14-8-9-15-13/h5-7H,3-4,8-9H2,1-2H3,(H2,14,15,16)	CCC1=C(C(=CC=C1)CC)NC2=NCCN2	217.311	IALHTUPVRAQZFI-UHFFFAOYSA-N	C13H19N3				lincs	LSM-2419;	;formula	C13H19N3
chebi:112928				5-(2-phenyl-4-triazolyl)-2H-tetrazole		InChI=1S/C9H7N7/c1-2-4-7(5-3-1)16-10-6-8(13-16)9-11-14-15-12-9/h1-6H,(H,11,12,14,15)	C9H7N7	C1=CC=C(C=C1)N2N=CC(=N2)C3=NNN=N3	SGEBOFZTVYARIF-UHFFFAOYSA-N	213.199				lincs	LSM-24338;	;formula	C9H7N7
chebi:96443				3-(1,3-benzodioxol-5-yl)-1-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		OYKBHWDUAQJSNT-GTNJKRJXSA-N	592.665	C30H32N4O7S	InChI=1S/C30H32N4O7S/c1-20-16-34(21(2)18-35)42(37,38)29-9-6-23(5-4-22-10-12-31-13-11-22)14-27(29)41-28(20)17-33(3)30(36)32-24-7-8-25-26(15-24)40-19-39-25/h6-15,20-21,28,35H,16-19H2,1-3H3,(H,32,36)/t20-,21+,28-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@H](C)CO				lincs	LSM-7822;	;formula	C30H32N4O7S
chebi:106255				N-[[(2R,3R)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-pyridinecarboxamide		InChI=1S/C28H34N4O4/c1-19-16-32(20(2)18-33)28(35)24-14-22(9-8-21-6-4-5-7-21)15-30-26(24)36-25(19)17-31(3)27(34)23-10-12-29-13-11-23/h10-15,19-21,25,33H,4-7,16-18H2,1-3H3/t19-,20+,25+/m1/s1	OOKFQDXWWBGNFU-RNHFSVANSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCC3)O[C@H]1CN(C)C(=O)C4=CC=NC=C4)[C@@H](C)CO	490.595	C28H34N4O4		chebi:25529		lincs	LSM-17616;	;formula	C28H34N4O4
chebi:90716				8-HETE(1-)		C20H31O3	8-hydroxy-5Z,9E,11Z,14Z-eicosatetraenoate	InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,14-11-,16-13+	NLUNAYAEIJYXRB-HEJOTXCHSA-M	(5Z,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoate	C(\\CC(/C=C/C=C\\C/C=C\\CCCCC)O)=C\\CCCC([O-])=O	8-hydroxy-5Z,9E,11Z,14Z-icosatetraenoate	8-HETE	319.459		chebi:76567	chebi:59835	chebi:62937	chebi:57560		pmid	15364545	9675028;	;formula	C20H31O3
chebi:111279				2-(2-methyl-1H-indol-3-yl)ethanol		CC1=C(C2=CC=CC=C2N1)CCO	C11H13NO	ZORUCKJDMLKIQX-UHFFFAOYSA-N	InChI=1S/C11H13NO/c1-8-9(6-7-13)10-4-2-3-5-11(10)12-8/h2-5,12-13H,6-7H2,1H3	175.227				lincs	LSM-22735;	;formula	C11H13NO
chebi:60134				ammonium hexachlororuthenate		Ammonium hexachlororuthenate (IV)	[NH4+].[NH4+].Cl[Ru--](Cl)(Cl)(Cl)(Cl)Cl	InChI=1S/6ClH.2H3N.Ru/h6*1H;2*1H3;/q;;;;;;;;+4/p-4	DHTSBQSPUBOKKI-UHFFFAOYSA-J	Cl6H8N2Ru	ammonium hexachloridoruthenate(2-)	Ammonium chlororuthenate	ammonium hexachloridoruthenate(IV)	349.86000	Diammonium hexachlororuthenate				cas	18746-63-9;	;gmelin	45453;	;formula	Cl6H8N2Ru;	;pmid	3122607
chebi:46913				ornithinium(2+)		AHLPHDHHMVZTML-UHFFFAOYSA-P	InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2	[NH3+]CCCC([NH3+])C(O)=O	C5H14N2O2	1-carboxybutane-1,4-diaminium	ornithine dication	134.17694	ornithinium(2+)	ornithinediium				formula	C5H14N2O2
chebi:117577				N-[(1S,3R,4aR,9aS)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C25H34N2O5/c28-14-22-25-20(12-18(31-22)13-24(30)26-16-4-2-1-3-5-16)19-11-17(8-9-21(19)32-25)27-23(29)10-15-6-7-15/h8-9,11,15-16,18,20,22,25,28H,1-7,10,12-14H2,(H,26,30)(H,27,29)/t18-,20-,22+,25+/m1/s1	C1CCC(CC1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	IZLHCVQHHLSMHG-NARIEAHCSA-N	C25H34N2O5	442.549				lincs	LSM-29026;	;formula	C25H34N2O5
chebi:94307				7-[2-[2-(dimethylamino)ethoxy]ethoxy]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methyl-4-piperidinyl)-4-quinazolinamine		AULLUGALUBVBDD-UHFFFAOYSA-N	InChI=1S/C27H45N7O3/c1-31(2)15-16-36-17-18-37-25-20-23-22(19-24(25)35-5)26(28-21-7-11-33(4)12-8-21)30-27(29-23)34-10-6-9-32(3)13-14-34/h19-21H,6-18H2,1-5H3,(H,28,29,30)	CN1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCN(CC4)C)OC)OCCOCCN(C)C	515.692	C27H45N7O3				lincs	LSM-4942;	;formula	C27H45N7O3
chebi:89442				PC(18:3(9Z,12Z,15Z)/20:0)		PC(18:3n3/20:0)	Lecithin	Phosphatidylcholine(18:3/20:0)	Phosphatidylcholine(18:3n3/20:0)	PC(18:3w3/20:0)	CFHMUBPSPSTZCR-LITWNLNFSA-N	PC(18:3/20:0)	Phosphatidylcholine(38:3)	812.152	Phosphatidylcholine(18:3w3/20:0)	C46H86NO8P	PC aa C38:3	(2-{[(2R)-2-(icosanoyloxy)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	1-a-Linolenoyl-2-arachidonyl-sn-glycero-3-phosphocholine	GPCho(18:3w3/20:0)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(18:3n3/20:0)	InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,24,44H,6-8,10,12-14,16,18-20,22-23,25-43H2,1-5H3/b11-9-,17-15-,24-21-/t44-/m1/s1	GPCho(18:3/20:0)	1-alpha-Linolenoyl-2-arachidonyl-sn-glycero-3-phosphocholine	GPCho(38:3)	PC(38:3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08208;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H86NO8P;	;pmid	24023812
chebi:69140				apo latrunculin T		C22H31NO5S	C[C@@H](CC[C@@H](O)CCCC(=O)c1csc(=O)[nH]1)\\C=C/C=C/CC\\C(C)=C/C(O)=O	421.55000	FZDDIXDEVGJIDX-ORZJUEFXSA-N	InChI=1S/C22H31NO5S/c1-16(8-5-3-4-6-9-17(2)14-21(26)27)12-13-18(24)10-7-11-20(25)19-15-29-22(28)23-19/h3-5,8,14-16,18,24H,6-7,9-13H2,1-2H3,(H,23,28)(H,26,27)/b4-3+,8-5-,17-14-/t16-,18+/m1/s1		chebi:15904		pmid	22129061;	;formula	C22H31NO5S
chebi:106992				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide		C30H44FN3O6S	MEJMTXOOFVGIJM-MBWUYLOXSA-N	InChI=1S/C30H44FN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22+,23-,29+/m1/s1	593.752	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F		chebi:24995		lincs	LSM-18346;	;formula	C30H44FN3O6S
chebi:84073				aminocandin		UMNFJRNUJIBDSK-NMVZEWDOSA-N	N-[(2R,6S,9S,14aS,15S,16S,20S,23S,25aS)-11-[(2-aminoethyl)amino]-2,15-dihydroxy-6-[(1R)-1-hydroxyethyl]-23-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-20-(hydroxymethyl)-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl]-4'-(octyloxy)biphenyl-4-carboxamide	HMR3270	1102.27840	CCCCCCCCOc1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1CC(CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)Cc1ccc(O)cc1)NCCN	InChI=1S/C56H79N9O14/c1-4-5-6-7-8-9-24-79-41-20-16-36(17-21-41)35-12-14-37(15-13-35)50(72)60-42-26-38(58-23-22-57)28-59-54(76)48-49(71)32(2)29-65(48)55(77)43(31-66)61-53(75)47(45(70)25-34-10-18-39(68)19-11-34)63-52(74)44-27-40(69)30-64(44)56(78)46(33(3)67)62-51(42)73/h10-21,32-33,38,40,42-49,58,66-71H,4-9,22-31,57H2,1-3H3,(H,59,76)(H,60,72)(H,61,75)(H,62,73)(H,63,74)/t32-,33+,38?,40+,42-,43-,44-,45+,46-,47-,48-,49-/m0/s1	C56H79N9O14	IP960		chebi:35618	chebi:57248	chebi:24613		wikipedia	Aminocandin;	;drugbank	DB05128;	;pmid	18063600	16046462	17242032	21846302	17391387	21417872	18397335	20015618	23378416	17869976	18658194	16634699	17021057;	;formula	C56H79N9O14;	;reaxys	12385979
chebi:79945				16alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate		362.47810	InChI=1S/C22H31FO3/c1-4-19(25)26-20-18(23)12-17-15-6-5-13-11-14(24)7-9-21(13,2)16(15)8-10-22(17,20)3/h11,15-18,20H,4-10,12H2,1-3H3/t15-,16+,17+,18-,20+,21+,22+/m1/s1	AFBZBYQKIMBONK-ZELOLHMESA-N	C22H31FO3	16alpha-Fluorotestosterone propionate	CCC(=O)O[C@H]1[C@H](F)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C				kegg	C15447;	;formula	C22H31FO3
chebi:30335				phosphorus pentachloride		phosphorus(V) chloride	InChI=1S/Cl5P/c1-6(2,3,4)5	ClP(Cl)(Cl)(Cl)Cl	208.23726	pentachloridophosphorus	UHZYTMXLRWXGPK-UHFFFAOYSA-N	pentachloro-lambda(5)-phosphane	PCl5	[PCl5]	Cl5P	phosphorus pentachloride				cas	10026-13-8;	;gmelin	2622;	;molbase	469;	;formula	Cl5P
chebi:6784				mestranol		3-Methoxy-17alpha-ethynylestradiol	C21H26O2	310.42994	17-ethynyl-3-methoxyoestra-1(10),2,4-trien-17beta-ol	Ethynylestradiol 3-methyl ether	InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1	(+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-estratriene	3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17beta-ol	IMSSROKUHAOUJS-MJCUULBUSA-N	mestranolum	mestranol	17-ethynyl-3-methoxyestra-1(10),2,4-trien-17beta-ol	Mestranol	[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(OC)ccc21	(+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-oestratriene		chebi:35618	chebi:73477		wikipedia	Mestranol;	;beilstein	2625905;	;lincs	LSM-2693;	;kegg	C07618	D00575;	;hmdb	HMDB15446;	;formula	C21H26O2;	;drugbank	DB01357;	;cas	72-33-3;	;patent	US2666769;	;pmid	12139060	16414683;	;reaxys	2625905
chebi:126133				[(2R,3S,4S)-1-(4-ethyl-2-thiazolyl)-4-[(2-methoxyethylamino)methyl]-3-phenyl-2-azetidinyl]methanol		361.503	C19H27N3O2S	InChI=1S/C19H27N3O2S/c1-3-15-13-25-19(21-15)22-16(11-20-9-10-24-2)18(17(22)12-23)14-7-5-4-6-8-14/h4-8,13,16-18,20,23H,3,9-12H2,1-2H3/t16-,17+,18+/m1/s1	QLCYONVZQZLORY-SQNIBIBYSA-N	CCC1=CSC(=N1)N2[C@@H]([C@@H]([C@@H]2CO)C3=CC=CC=C3)CNCCOC				lincs	LSM-37700;	;formula	C19H27N3O2S
chebi:92854				6-fluoro-2-phenyl-1,2-benzothiazol-3-one		InChI=1S/C13H8FNOS/c14-9-6-7-11-12(8-9)17-15(13(11)16)10-4-2-1-3-5-10/h1-8H	C1=CC=C(C=C1)N2C(=O)C3=C(S2)C=C(C=C3)F	245.274	C13H8FNOS	DSSXORGEYXPNQS-UHFFFAOYSA-N				lincs	LSM-3082;	;formula	C13H8FNOS
chebi:57646				N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide anion		1144.21440	N-acetyl-beta-D-galactosaminyl-(1->4)-beta-N-acetylneuraminyl-(2->3)-alpha-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide	[H][C@]1(O[C@@](C[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO	C50H85N3O26R		chebi:21619	chebi:35757		formula	C50H85N3O26R
chebi:103998				1-(2-ethyl-3-benzofuranyl)-3-(1-piperidinyl)-1-propanone		InChI=1S/C18H23NO2/c1-2-16-18(14-8-4-5-9-17(14)21-16)15(20)10-13-19-11-6-3-7-12-19/h4-5,8-9H,2-3,6-7,10-13H2,1H3	285.381	RWTINHUYFIZICV-UHFFFAOYSA-N	C18H23NO2	CCC1=C(C2=CC=CC=C2O1)C(=O)CCN3CCCCC3				lincs	LSM-15352;	;formula	C18H23NO2
chebi:126809				1-[[(2S,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		434.573	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	InChI=1S/C23H38N4O4/c1-15(2)24-23(30)26(7)13-21-16(3)12-27(17(4)14-28)22(29)11-18-10-19(25(5)6)8-9-20(18)31-21/h8-10,15-17,21,28H,11-14H2,1-7H3,(H,24,30)/t16-,17+,21+/m0/s1	C23H38N4O4	RCIJUMNSSGEJFF-CSODHUTKSA-N		chebi:23665		lincs	LSM-38372;	;formula	C23H38N4O4
chebi:58058				D-lysopine dizwitterion		C9H18N2O4	218.25020	(2S)-6-azaniumyl-2-{[(1R)-1-carboxylatoethyl]azaniumyl}hexanoate	D-lysopine	C[C@@H]([NH2+][C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O	D-lysopine zwitterion	InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1	ZZYYVZYAZCMNPG-RQJHMYQMSA-N		chebi:59871		formula	C9H18N2O4
chebi:130013				N-[[(2R,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methylpropyl)-2-pyridinecarboxamide		395.496	InChI=1S/C23H29N3O3/c1-16(2)13-25(23(29)19-11-7-8-12-24-19)14-20-22(18-9-5-4-6-10-18)21(15-27)26(20)17(3)28/h4-12,16,20-22,27H,13-15H2,1-3H3/t20-,21+,22+/m0/s1	CC(C)CN(C[C@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3	JYEONRJNSJJOQW-BHDDXSALSA-N	C23H29N3O3				lincs	LSM-41564;	;formula	C23H29N3O3
chebi:106622				4-fluoro-N-[(4R,7R,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C27H34FN3O6/c1-17-13-31(25(32)16-35-4)18(2)15-37-23-11-10-21(29-26(33)19-6-8-20(28)9-7-19)12-22(23)27(34)30(3)14-24(17)36-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,29,33)/t17-,18-,24-/m1/s1	C27H34FN3O6	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	UCVRUKRGUKDLJG-QZTZHPFYSA-N	515.575		chebi:24995		lincs	LSM-17980;	;formula	C27H34FN3O6
chebi:116503				3-phenyl-5-[[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-1,2,4-oxadiazole		C22H17N5OS2	431.536	InChI=1S/C22H17N5OS2/c1-3-8-16(9-4-1)21-23-20(28-26-21)15-30-22-25-24-19(14-18-12-7-13-29-18)27(22)17-10-5-2-6-11-17/h1-13H,14-15H2	RJHCGCBEVHOGBY-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=NOC(=N2)CSC3=NN=C(N3C4=CC=CC=C4)CC5=CC=CS5				lincs	LSM-27958;	;formula	C22H17N5OS2
chebi:91160				4-methoxy-3-(aminomethyl)indole		4-methoxyindole-3-methylamine	4-methoxyindole-3-methanamine	COC1=CC=CC2=C1C(CN)=CN2	C10H12N2O	YKDYCKHEKOEVJM-UHFFFAOYSA-N	(4-methoxyindol-3-yl)methylamine	InChI=1S/C10H12N2O/c1-13-9-4-2-3-8-10(9)7(5-11)6-12-8/h2-4,6,12H,5,11H2,1H3	4-MeO-I3CH2NH2	1-(4-methoxy-1H-indol-3-yl)methanamine	176.215		chebi:35618		reaxys	6646542;	;formula	C10H12N2O;	;pmid	25457500
chebi:6489				Lipiferolide		InChI=1S/C17H22O5/c1-9-6-5-7-17(4)15(22-17)14-13(10(2)16(19)21-14)12(8-9)20-11(3)18/h6,12-15H,2,5,7-8H2,1,3-4H3/b9-6+/t12-,13-,14+,15?,17-/m1/s1	ODYJJNFWFYUXSS-CTSUEIOESA-N	C17H22O5	CC(=O)O[C@@H]1C\\C(C)=C\\CC[C@@]2(C)OC2[C@H]2OC(=O)C(=C)[C@H]12	Lipiferolide	306.354		chebi:37581		cas	41059-80-7;	;kegg	C09497;	;knapsack	C00003319;	;formula	C17H22O5
chebi:102601				2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC5=C(C=C4)OCO5	C24H28N2O6	440.490	InChI=1S/C24H28N2O6/c1-26(2)15-4-6-19-17(8-15)18-9-16(31-22(12-27)24(18)32-19)10-23(28)25-11-14-3-5-20-21(7-14)30-13-29-20/h3-8,16,18,22,24,27H,9-13H2,1-2H3,(H,25,28)/t16-,18-,22-,24+/m0/s1	XORJDKZTELKQNH-GODDJFOZSA-N				lincs	LSM-13948;	;formula	C24H28N2O6
chebi:9961				Vernoflexin		CC(C)=CC(=O)O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CCC2=C)C1=C	C20H24O4	Vernoflexin	CEKDWOBPPFOCDL-QAGGRKNESA-N	InChI=1S/C20H24O4/c1-10(2)8-17(21)23-16-9-15-11(3)6-7-14-12(4)20(22)24-19(14)18(15)13(16)5/h8,14-16,18-19H,3-7,9H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1	328.403		chebi:37667		cas	57576-43-9;	;kegg	C09578;	;knapsack	C00003386;	;formula	C20H24O4
chebi:127745				N-[[(3S,9R,10S)-16-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C(=O)CC5=CC=CC=C5	WVXDBMICDQPVNB-HJBDBDOVSA-N	688.811	InChI=1S/C38H48N4O8/c1-25-21-42(26(2)23-43)37(45)31-19-29(39-38(46)40-30-14-16-33-34(20-30)49-24-48-33)13-15-32(31)50-27(3)10-8-9-17-47-35(25)22-41(4)36(44)18-28-11-6-5-7-12-28/h5-7,11-16,19-20,25-27,35,43H,8-10,17-18,21-24H2,1-4H3,(H2,39,40,46)/t25-,26+,27-,35-/m0/s1	C38H48N4O8		chebi:24995		lincs	LSM-39302;	;formula	C38H48N4O8
chebi:115706				3-benzamido-2-benzofurancarboxamide		280.279	InChI=1S/C16H12N2O3/c17-15(19)14-13(11-8-4-5-9-12(11)21-14)18-16(20)10-6-2-1-3-7-10/h1-9H,(H2,17,19)(H,18,20)	C16H12N2O3	C1=CC=C(C=C1)C(=O)NC2=C(OC3=CC=CC=C32)C(=O)N	JDUMTSOFUMWLJQ-UHFFFAOYSA-N				lincs	LSM-27163;	;formula	C16H12N2O3
chebi:73279				poly(uridylic acid)		poly(U)	Polyuridylic acid	C18H23N4O14P(C9H11N2O8P)n	5'-Uridylic acid, homopolymer	Poly U	Uracil polynucleotide		chebi:15986		cas	27416-86-0;	;pmid	8647821	22885303	23480256	23494217	23284054;	;formula	C18H23N4O14P(C9H11N2O8P)n
chebi:61170				metoclopramide(1+)		300.80400	CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC	InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)/p+1	2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanaminium	TTWJBBZEZQICBI-UHFFFAOYSA-O	C14H23ClN3O2				formula	C14H23ClN3O2
chebi:96645				N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		InChI=1S/C30H39N3O7S/c1-22-18-33(23(2)21-34)41(36,37)29-12-9-25(6-5-24-7-10-26(38-4)11-8-24)17-27(29)40-28(22)19-31(3)30(35)20-32-13-15-39-16-14-32/h7-12,17,22-23,28,34H,13-16,18-21H2,1-4H3/t22-,23+,28+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)CN4CCOCC4)[C@H](C)CO	585.714	C30H39N3O7S	NJKSHKHIQBEBBM-SXDGJLEOSA-N				lincs	LSM-8024;	;formula	C30H39N3O7S
chebi:127471				(2S)-2-[(4S,5S)-8-(2-methoxyphenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C22H30N2O5S/c1-15-13-24(16(2)14-25)30(26,27)22-10-9-17(11-20(22)29-21(15)12-23-3)18-7-5-6-8-19(18)28-4/h5-11,15-16,21,23,25H,12-14H2,1-4H3/t15-,16-,21+/m0/s1	434.551	JZQFKZVEVPOAGL-CKJXQJPGSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@@H]1CNC)[C@@H](C)CO	C22H30N2O5S		chebi:51683		lincs	LSM-39029;	;formula	C22H30N2O5S
chebi:23141				chloroethanol		chloroethanols		chebi:23982		formula	
chebi:18010		chebi:19824	chebi:1321	chebi:11672	chebi:11671		3',4',5-trihydroxy-3,7-dimethoxyflavone		COc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(OC)c2=O	3,7-Di-O-methylquercetin	3,7-O-dimethylquercetin	2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4-benzopyrone	InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3	LUJAXSNNYBCFEE-UHFFFAOYSA-N	3',4',5-Trihydroxy-3,7-dimethoxyflavone	330.28886	C17H14O7	2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one		chebi:23798		kegg	C01265;	;formula	C17H14O7;	;cas	2068-02-2;	;reaxys	338444;	;pmid	2632060	19031255;	;knapsack	C00004638;	;metacyc	345-TRIHYDROXY-37-DIMETHOXYFLAVONE
chebi:53129				Se-methyl-D-selenocysteinate		C[Se]C[C@@H](N)C([O-])=O	181.07000	InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m1/s1	XDSSPSLGNGIIHP-GSVOUGTGSA-M	C4H8NO2Se	(2S)-2-amino-3-(methylselanyl)propanoate		chebi:53128		formula	C4H8NO2Se
chebi:17176		chebi:25074	chebi:6525	chebi:13651	chebi:14528		long-chain fatty aldehyde		long-chain fatty aldehydes	a long-chain fatty aldehyde	[*]C=O	CHOR		chebi:35746		kegg	C00609;	;formula	CHOR
chebi:39138				(-)-cis-allethrin		ZCVAOQKBXKSDMS-NZIKIWFDSA-N	InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17-/m1/s1	C19H26O3	CC(C)=C[C@@H]1[C@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C	302.40794	3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate		chebi:39134		formula	C19H26O3
chebi:38531				(E,E)-hydramethylnon		Amdro	(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]-1,4-pentadien-3-one (5,5-dimethyltetrahydro-2(1H)-pyrimidinylidene)hydrazone	C25H24F6N4	InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+	5,5-dimethyltetrahydropyrimidin-2(1H)-one [(2E)-3-[4-(trifluoromethyl)phenyl]-1-{(E)-2-[4-(trifluoromethyl)phenyl]ethenyl}prop-2-en-1-ylidene]hydrazone	CC1(C)CNC(NC1)=NN=C(\\C=C\\c1ccc(cc1)C(F)(F)F)/C=C/c1ccc(cc1)C(F)(F)F	494.47544	IQVNEKKDSLOHHK-FNCQTZNRSA-N		chebi:2630		cas	67485-29-4;	;beilstein	9095665;	;kegg	C10994;	;formula	C25H24F6N4
chebi:30348				2,3,2-tetramine		N,N'-bis(2-aminoethyl)propane-1,3-diamine	N,N'-bis(2-aminoethyl)-1,3-propanediamine	160.26066	ethylenetrimethyleneethylenetetramine	2,3,2-tet	InChI=1S/C7H20N4/c8-2-6-10-4-1-5-11-7-3-9/h10-11H,1-9H2	NCCNCCCNCCN	1,4,8,11-tetrazaundecane	1,4,8,11-tetraazaundecane	C7H20N4	2,3,2-tetramine	1,9-diamino-3,7-diazanonane	UWMHHZFHBCYGCV-UHFFFAOYSA-N	3,7-diazanonane-1,9-diamine				beilstein	1742732;	;cas	4741-99-5;	;gmelin	27228;	;formula	C7H20N4
chebi:91539				(5R,6R)-6-[[[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]-oxomethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		C19H17ClFN3O5S	InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14?,17-/m1/s1	453.874	UIOFUWFRIANQPC-SNVMCYLTSA-N	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)C(C(S4)(C)C)C(=O)O		chebi:17334		lincs	LSM-1327;	;formula	C19H17ClFN3O5S
chebi:62531				(1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate		CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C([O-])=O	LLMLSUSAKZVFOA-UJURSFKZSA-M	C8H9Cl2O2	(1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate	208.06200	(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate	InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/p-1/t4-,6+/m0/s1		chebi:35757		pmid	11869832;	;formula	C8H9Cl2O2;	;metacyc	CPD-13114
chebi:115285				3-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		PRIYVIVOOHHDTI-OUDXUNEISA-N	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)OC[C@H]1C)C)OC)C	InChI=1S/C28H39N3O5/c1-7-13-31-16-19(2)26(35-6)17-30(4)28(33)24-12-11-22(15-25(24)36-18-20(31)3)29-27(32)21-9-8-10-23(14-21)34-5/h8-12,14-15,19-20,26H,7,13,16-18H2,1-6H3,(H,29,32)/t19-,20+,26+/m0/s1	C28H39N3O5	497.627		chebi:24995		lincs	LSM-26742;	;formula	C28H39N3O5
chebi:70827				isopentadecanoyl-CoA(4-)		C36H60N7O17P3S	987.88500	13-methylmyristoyl-CoA(4-)	isopentadecanoyl-CoA	CC(C)CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	TZHWAJXXUMOTBV-VTINEICCSA-J	InChI=1S/C36H64N7O17P3S/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h22-25,29-31,35,46-47H,5-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/t25-,29-,30-,31+,35-/m1/s1	13-methyltetradecanoyl-CoA(4-)		chebi:83139	chebi:77332		formula	C36H60N7O17P3S
chebi:106886				N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		C30H45N3O6S	InChI=1S/C30H45N3O6S/c1-21-10-13-26(14-11-21)40(36,37)31-25-12-15-28-27(17-25)30(35)33(23(3)20-34)18-22(2)29(19-32(5)6)38-16-8-7-9-24(4)39-28/h10-15,17,22-24,29,31,34H,7-9,16,18-20H2,1-6H3/t22-,23+,24-,29+/m0/s1	PRCUBQSECBZBSK-HNFJUSDZSA-N	575.762	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-18240;	;formula	C30H45N3O6S
chebi:104539				2-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H34N4O6/c1-17-13-30(26(33)21-8-6-7-11-27-21)18(2)15-36-22-12-19(28-24(31)16-34-4)9-10-20(22)25(32)29(3)14-23(17)35-5/h6-12,17-18,23H,13-16H2,1-5H3,(H,28,31)/t17-,18-,23-/m1/s1	C26H34N4O6	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3	498.572	UPGINRWREGYSMW-PMAPCBKXSA-N		chebi:24995		lincs	LSM-15903;	;formula	C26H34N4O6
chebi:101097				Ro 48-8071 fumarate		564.441	XCYAYLWZCRGKDS-WLHGVMLRSA-N	C(=O)(C1=CC=C(C=C1F)OCCCCCCN(CC=C)C)C=2C=CC(=CC2)Br.C(\\C(O)=O)=C/C(O)=O	InChI=1S/C23H27BrFNO2.C4H4O4/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18;5-3(6)1-2-4(7)8/h3,8-13,17H,1,4-7,14-16H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+	(4-bromophenyl)[2-fluoro-4-({6-[methyl(prop-2-en-1-yl)amino]hexyl}oxy)phenyl]methanone (2E)-but-2-enedioate	C27H31BrFNO6	6-[4-(4-bromobenzoyl)-3-fluorophenoxy]-N-methyl-N-(prop-2-en-1-yl)hexan-1-aminium (2E)-3-carboxyprop-2-enoate				cas	189197-69-1;	;pmid	24878988	25761781	26033687	25051231	26123692	24486573;	;formula	C27H31BrFNO6;	;reaxys	9462030
chebi:106117				N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		CCCC#CC1=CC2=C(N=C1)O[C@@H]([C@@H](CN(C2=O)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	NKXMQWDASBSVNS-YOSAUDMPSA-N	InChI=1S/C27H33N3O4/c1-5-6-8-11-21-14-23-25(28-15-21)34-24(19(2)16-30(27(23)33)20(3)18-31)17-29(4)26(32)22-12-9-7-10-13-22/h7,9-10,12-15,19-20,24,31H,5-6,16-18H2,1-4H3/t19-,20-,24-/m1/s1	463.570	C27H33N3O4		chebi:22702		lincs	LSM-17478;	;formula	C27H33N3O4
chebi:111456				N-[(3-methoxyphenyl)methyl]-N-methyl-1-[1-[2-(2-methylphenyl)ethyl]-3-piperidinyl]methanamine		InChI=1S/C24H34N2O/c1-20-8-4-5-11-23(20)13-15-26-14-7-10-22(19-26)18-25(2)17-21-9-6-12-24(16-21)27-3/h4-6,8-9,11-12,16,22H,7,10,13-15,17-19H2,1-3H3	366.540	CC1=CC=CC=C1CCN2CCCC(C2)CN(C)CC3=CC(=CC=C3)OC	FWYQXRWQFDPBIS-UHFFFAOYSA-N	C24H34N2O		chebi:32877		lincs	LSM-22912;	;formula	C24H34N2O
chebi:104467				2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H34N4O6/c1-17-13-30(26(33)21-8-6-7-11-27-21)18(2)15-36-22-12-19(28-24(31)16-34-4)9-10-20(22)25(32)29(3)14-23(17)35-5/h6-12,17-18,23H,13-16H2,1-5H3,(H,28,31)/t17-,18+,23-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3	UPGINRWREGYSMW-IEGUWTFLSA-N	C26H34N4O6	498.572		chebi:24995		lincs	LSM-15831;	;formula	C26H34N4O6
chebi:123453				2-[(2S,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide		C16H22N2O5S	InChI=1S/C16H22N2O5S/c1-18(2)16(20)10-12-8-9-14(15(11-19)23-12)17-24(21,22)13-6-4-3-5-7-13/h3-9,12,14-15,17,19H,10-11H2,1-2H3/t12-,14+,15-/m1/s1	354.423	ACJRMYKVRUMDSA-VHDGCEQUSA-N	CN(C)C(=O)C[C@H]1C=C[C@@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2		chebi:35358		lincs	LSM-34895;	;formula	C16H22N2O5S
chebi:9352				sulindac		cis-5-Fluoro-2-methyl-1-((4-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid	sulindaco	{(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfinyl)benzylidene]-1H-inden-3-yl}acetic acid	Sulindacum	CC1=C(CC(O)=O)c2cc(F)ccc2C\\1=C/c1ccc(cc1)S(C)=O	Sulindac	sulindac	InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-	C20H17FO3S	(Z)-5-Fluoro-2-methyl-1-((p-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid	MLKXDPUZXIRXEP-MFOYZWKCSA-N	cis-5-Fluoro-2-methyl-1-((p-methylsulfinyl)benzylidene)indene-3-acetic acid	356.41158	Clinoril		chebi:25384		wikipedia	Sulindac;	;beilstein	2951842;	;pdbechem	SUZ;	;kegg	C01531	D00120;	;hmdb	HMDB14743;	;formula	C20H17FO3S;	;drugbank	DB00605;	;cas	38194-50-2;	;patent	US3654349	DE2039426;	;pmid	15020200	23689354	15123337	12406542	19884509	11927004	11569947	23804703;	;reaxys	2951842
chebi:115722				6-bromo-3-(4-morpholinyl)-4-phenyl-1H-quinolin-2-one		385.255	InChI=1S/C19H17BrN2O2/c20-14-6-7-16-15(12-14)17(13-4-2-1-3-5-13)18(19(23)21-16)22-8-10-24-11-9-22/h1-7,12H,8-11H2,(H,21,23)	XLACUUBVCXQYMT-UHFFFAOYSA-N	C19H17BrN2O2	C1COCCN1C2=C(C3=C(C=CC(=C3)Br)NC2=O)C4=CC=CC=C4				lincs	LSM-27179;	;formula	C19H17BrN2O2
chebi:127214				N-ethyl-N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]methanesulfonamide		InChI=1S/C17H26N2O5S/c1-4-18(25(3,22)23)10-14-17(13-8-6-5-7-9-13)15(11-20)19(14)16(21)12-24-2/h5-9,14-15,17,20H,4,10-12H2,1-3H3/t14-,15-,17-/m0/s1	C17H26N2O5S	JMXAVHBHXJKRLD-ZOBUZTSGSA-N	370.465	CCN(C[C@H]1[C@@H]([C@@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C				lincs	LSM-38774;	;formula	C17H26N2O5S
chebi:106915				(3R,9R,10R)-16-amino-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		XRGBJGDCXQTJDT-LHUKNYEISA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N)[C@H](C)CO)C)CNC	C22H37N3O4	407.548	InChI=1S/C22H37N3O4/c1-15-13-25(16(2)14-26)22(27)19-11-18(23)8-9-20(19)29-17(3)7-5-6-10-28-21(15)12-24-4/h8-9,11,15-17,21,24,26H,5-7,10,12-14,23H2,1-4H3/t15-,16-,17-,21+/m1/s1		chebi:24995		lincs	LSM-18269;	;formula	C22H37N3O4
chebi:58015				7,8-dihydro-7,8-dihydroxykynurenate		7,8-dihydro-7,8-dihydroxykynurenate(1-)	222.17420	7,8-dihydro-7,8-dihydroxykynurenate anion	InChI=1S/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,6,9,12,14H,(H,11,13)(H,15,16)/p-1	7,8-dihydro-7,8-dihydroxykynurenate	OC1C=Cc2c(O)cc(nc2C1O)C([O-])=O	C10H8NO5	4,7,8-trihydroxy-7,8-dihydroquinoline-2-carboxylate	LLAWHKBFIBTIBH-UHFFFAOYSA-M		chebi:38773	chebi:36059		formula	C10H8NO5
chebi:102377				LSM-13728		C[C@H](C1=CC=CC=C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CCCCC5)[C@@H]2N3C(=O)C)CO	GHJDVSDORYSUSR-DUVDYXJLSA-N	475.580	C28H33N3O4	InChI=1S/C28H33N3O4/c1-17(19-9-5-3-6-10-19)29-27(34)25-22(16-32)24-15-30-23(26(25)31(24)18(2)33)14-13-21(28(30)35)20-11-7-4-8-12-20/h3,5-6,9-11,13-14,17,22,24-26,32H,4,7-8,12,15-16H2,1-2H3,(H,29,34)/t17-,22-,24-,25+,26+/m1/s1		chebi:46770		lincs	LSM-13728;	;formula	C28H33N3O4
chebi:4829				eriobofuran		IPAVEOUAXMIIKX-UHFFFAOYSA-N	244.243	C14H12O4	InChI=1S/C14H12O4/c1-16-11-7-9-8-5-3-4-6-10(8)18-13(9)14(17-2)12(11)15/h3-7,15H,1-2H3	COc1cc2c3ccccc3oc2c(OC)c1O	Eriobofuran				cas	97218-06-9;	;kegg	C08743;	;knapsack	C00002397;	;formula	C14H12O4
chebi:95010				4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]-9-purinyl]-3,4-dihydroxy-2-oxolanyl]methoxymethyl]benzonitrile		C1=CC(=CC=C1COC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=NC=N4)N)N=C3NCC5=CC(=C(C=C5)Cl)Cl)O)O)C#N	556.401	ZXGGCBQORXDVTE-UMCMBGNQSA-N	InChI=1S/C25H23Cl2N7O4/c26-16-6-5-15(7-17(16)27)9-30-25-33-19-22(29)31-12-32-23(19)34(25)24-21(36)20(35)18(38-24)11-37-10-14-3-1-13(8-28)2-4-14/h1-7,12,18,20-21,24,35-36H,9-11H2,(H,30,33)(H2,29,31,32)/t18-,20-,21-,24-/m1/s1	C25H23Cl2N7O4		chebi:26394		lincs	LSM-6239;	;formula	C25H23Cl2N7O4
chebi:64928				2-oxohex-3-enedioate		[H]C(CC([O-])=O)=CC(=O)C([O-])=O	QTHJXLFFFTVYJC-UHFFFAOYSA-L	156.09300	2-oxohex-3-enedioate	C6H4O5	InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2		chebi:36147		reaxys	21018127;	;formula	C6H4O5
chebi:85731				triacylglycerol 51:3		843.3523	C54H98O6	[*]C(=O)OCC(COC([*])=O)OC([*])=O	TAG(51:3)	TG(51:3)		chebi:17855		formula	C54H98O6
chebi:111511				(beta-D-glucopyranosyloxymethyl)deoxyuridine 5'-monophosphate		5-(beta-D-glucopyranosyloxymethyl)-2'-deoxyuridine 5'-monophosphate	2'-deoxy-5-[(beta-D-glucopyranosyloxy)methyl]uridine 5'-(dihydrogen phosphate)	CNHXIILVVNMOCU-URARBOGNSA-N	beta-D-glucosyloxymethyl-dUMP	dJMP	C1=C(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(NC(N1[C@@H]3O[C@H](COP(=O)(O)O)[C@H](C3)O)=O)=O	InChI=1S/C16H25N2O14P/c19-3-8-11(21)12(22)13(23)15(32-8)29-4-6-2-18(16(25)17-14(6)24)10-1-7(20)9(31-10)5-30-33(26,27)28/h2,7-13,15,19-23H,1,3-5H2,(H,17,24,25)(H2,26,27,28)/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1	C16H25N2O14P	500.349	beta-D-glucopyranosyloxymethyl-dUMP	(beta-D-glucosyloxymethyl)deoxyuridine 5'-monophosphate		chebi:36995	chebi:22798		formula	C16H25N2O14P
chebi:79155				oscr#33		C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC\\C=C\\C(O)=O)[C@H](O)C[C@H]1O	442.62910	C25H46O6	19-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-nonadecenoic acid	InChI=1S/C25H46O6/c1-21-22(26)20-23(27)25(31-21)30-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24(28)29/h16,18,21-23,25-27H,2-15,17,19-20H2,1H3,(H,28,29)/b18-16+/t21-,22+,23+,25+/m0/s1	JXUDLBNWOUZIRD-KBTOCMJJSA-N	(2E)-19-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]nonadec-2-enoic acid		chebi:79020		smid	oscr%2333;	;cas	1355682-37-9;	;reaxys	22233488;	;formula	C25H46O6;	;pmid	22239548
chebi:106558				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C29H41N3O4/c1-6-10-28(33)30-24-13-14-26-25(17-24)29(34)31(4)19-27(35-5)21(2)18-32(22(3)20-36-26)16-15-23-11-8-7-9-12-23/h7-9,11-14,17,21-22,27H,6,10,15-16,18-20H2,1-5H3,(H,30,33)/t21-,22+,27-/m1/s1	DDLXNYQUNGDADK-UMTXDNHDSA-N	C29H41N3O4	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CCC3=CC=CC=C3)C	495.655		chebi:24995		lincs	LSM-17916;	;formula	C29H41N3O4
chebi:75134				1-oleoyl-2-arachidoyl-sn-glycero-3-phosphate		BQDYVNRXQDSZSP-PIIKPTFNSA-N	731.03490	PA(18:1(9Z)/20:0)	1-(9Z)-octadecenoyl-2-eicosanoyl-sn-glycero-3-phosphate	1-(9Z)-octadecenoyl-2-icosanoyl-sn-glycero-3-phosphate	CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP(O)(O)=O	1-(9Z-octadecenoyl)-2-eicosanoyl-glycero-3-phosphate	1-C18:1(omega-9)-2-C20:0-phosphatidic acid	InChI=1S/C41H79O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h18,21,39H,3-17,19-20,22-38H2,1-2H3,(H2,44,45,46)/b21-18-/t39-/m1/s1	C41H79O8P	(2R)-1-[(9Z)-octadec-9-enoyloxy]-3-(phosphonooxy)propan-2-yl icosanoate		chebi:29089		formula	C41H79O8P;	;lipid_maps_instance	LMGP10010960
chebi:28595		chebi:1878	chebi:20423		4-hydroxyphenylacetylglycine		p-Hydroxyphenylacetylglycine	N-[(4-hydroxyphenyl)acetyl]glycine	OC(=O)CNC(=O)Cc1ccc(O)cc1	C10H11NO4	CPPDWYIPKSSNNM-UHFFFAOYSA-N	209.19860	4-Hydroxyphenylacetylglycine	InChI=1S/C10H11NO4/c12-8-3-1-7(2-4-8)5-9(13)11-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)		chebi:16180	chebi:29347	chebi:25384		kegg	C05596;	;formula	C10H11NO4
chebi:97000				(8S,9R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C23H33Cl2N5O3	498.447	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)N=N2)[C@@H](C)CO	ATJIIPBEGAKQFE-HOIFWPIMSA-N	InChI=1S/C23H33Cl2N5O3/c1-16-10-30(17(2)14-31)23(32)5-4-8-29-12-19(26-27-29)15-33-22(16)13-28(3)11-18-6-7-20(24)21(25)9-18/h6-7,9,12,16-17,22,31H,4-5,8,10-11,13-15H2,1-3H3/t16-,17-,22-/m0/s1		chebi:24995		lincs	LSM-8379;	;formula	C23H33Cl2N5O3
chebi:89244				1-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-2-icosanoyl-sn-glycero-3-phospho-1D-myo-inositol		PIno(40:4)	PIno(20:4n3/20:0)	PI(20:4w3/20:0)	C49H87O13P	InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20-22,24,26-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,25-23-/t41-,44-,45-,46+,47-,48-,49-/m1/s1	PI(20:4/20:0)	PI(20:4n3/20:0)	PI(40:4)	JTNNZVJMTLLBQF-MGPGIHPHSA-N	1-Eicsoatetraenoyl-2-arachidoyl-sn-glycero-3-phosphoinositol	915.183	Phosphatidylinositol(40:4)	C(CCCCCCCCCCC)CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)=O	Phosphatidylinositol(20:4n3/20:0)	PI(20:4(8Z,11Z,14Z,17Z)/20:0)	[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-(icosanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(20:4/20:0)	1-(8Z,11Z,14Z,17Z-Eicosatetraenoyl)-2-eicosanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(20:4/20:0)	(2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-2-(icosanoyloxy)propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	Phosphatidylinositol(20:4w3/20:0)	1-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-2-arachidoyl-sn-glycero-3-phospho-1D-myo-inositol	PIno(20:4w3/20:0)		chebi:16749		hmdb	HMDB09903;	;pmid	20671299;	;formula	C49H87O13P
chebi:43362				immucillin H		1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL	(1S)-1,4-dideoxy-4-imino-(9-deazahypoxanthin-9-yl)-D-ribitol	C11H14N4O4	InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1	7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one	266.25342	OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c1nc[nH]c2=O	Forodesine	Immucillin-H	Fodosine	IWKXDMQDITUYRK-KUBHLMPHSA-N				beilstein	8574770;	;cas	209799-67-7;	;pdbechem	IMH;	;formula	C11H14N4O4
chebi:123667				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		DRBUEWBLJCFPHK-DQEVTTJGSA-N	InChI=1S/C21H28N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,10-11,14,16-19,24H,5,8-9,12-13H2,1H3,(H,22,25)(H,23,26)/t14-,17-,18+,19-/m1/s1	372.459	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3CCC3	C21H28N2O4				lincs	LSM-35109;	;formula	C21H28N2O4
chebi:61494				UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine(2-)		UDP-3-O-(3-hydroxymyristoyl)-N-acetylglucosamine	UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine	UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine dianion	TZSJGZGYQDNRRX-MPLCHSTDSA-L	UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetyl-alpha-D-glucosamine	C31H51N3O19P2	UDP-3-O-[(3R)-3-hydroxymyristoyl]-N-acetylglucosamine	831.69290	CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O	InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/p-2/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1				metacyc	UDP-OHMYR-ACETYLGLUCOSAMINE;	;formula	C31H51N3O19P2
chebi:120687				1-cyclohexyl-3-[[oxo(thiophen-2-yl)methyl]amino]thiourea		InChI=1S/C12H17N3OS2/c16-11(10-7-4-8-18-10)14-15-12(17)13-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,14,16)(H2,13,15,17)	C1CCC(CC1)NC(=S)NNC(=O)C2=CC=CS2	UGMCLDASMRDHHT-UHFFFAOYSA-N	283.416	C12H17N3OS2				lincs	LSM-32129;	;formula	C12H17N3OS2
chebi:115111				1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-indolone		InChI=1S/C25H21NO5/c1-16-6-9-18(10-7-16)21(27)13-25(29)19-4-2-3-5-20(19)26(24(25)28)14-17-8-11-22-23(12-17)31-15-30-22/h2-12,29H,13-15H2,1H3	CC1=CC=C(C=C1)C(=O)CC2(C3=CC=CC=C3N(C2=O)CC4=CC5=C(C=C4)OCO5)O	COQRQYLRLFIBOS-UHFFFAOYSA-N	C25H21NO5	415.439		chebi:76224		lincs	LSM-26572;	;formula	C25H21NO5
chebi:74501				Tyr-FMDP		2-{[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino}-3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}propanoic acid	C17H21N3O7	GHFSCLVMNYRWQP-LOJZCDLVSA-N	379.36450	InChI=1S/C17H21N3O7/c1-27-15(23)7-6-14(22)19-9-13(17(25)26)20-16(24)12(18)8-10-2-4-11(21)5-3-10/h2-7,12-13,21H,8-9,18H2,1H3,(H,19,22)(H,20,24)(H,25,26)/b7-6+/t12-,13?/m0/s1	L-tyrosyl-3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine	COC(=O)\\C=C\\C(=O)NCC(NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O		chebi:46761	chebi:36244	chebi:25248		metacyc	CPD0-1913;	;formula	C17H21N3O7
chebi:84305				2-carboxyhexacosanoyl-CoA		1190.21800	C48H86N7O19P3S	CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C48H86N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35(46(60)61)47(62)78-30-29-50-37(56)27-28-51-44(59)41(58)48(2,3)32-71-77(68,69)74-76(66,67)70-31-36-40(73-75(63,64)65)39(57)45(72-36)55-34-54-38-42(49)52-33-53-43(38)55/h33-36,39-41,45,57-58H,4-32H2,1-3H3,(H,50,56)(H,51,59)(H,60,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t35?,36-,39-,40-,41+,45-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-carboxyhexacosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	VUYDEKMWDHLSSI-RVNPWDOLSA-N		chebi:84127		formula	C48H86N7O19P3S
chebi:106676				2-methoxy-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		UUMXXNLKKOYIII-YZZKKUAISA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=NC=C3	C26H34N4O6	InChI=1S/C26H34N4O6/c1-17-13-30(25(32)19-8-10-27-11-9-19)18(2)15-36-22-7-6-20(28-24(31)16-34-4)12-21(22)26(33)29(3)14-23(17)35-5/h6-12,17-18,23H,13-16H2,1-5H3,(H,28,31)/t17-,18+,23+/m0/s1	498.572		chebi:24995		lincs	LSM-18034;	;formula	C26H34N4O6
chebi:90927				tenofovir alafenamide(1+)		C21H30N6O5P	InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/p+1/t15-,16+,33+/m1/s1	N1=CN=C2C(=C1[NH3+])N=CN2C[C@H](OC[P@](N[C@H](C(OC(C)C)=O)C)(=O)OC3=CC=CC=C3)C	tenofovir alafenamide cation	477.475	LDEKQSIMHVQZJK-CAQYMETFSA-O				formula	C21H30N6O5P
chebi:4371				Dehydrotremetone		Dehydrotremetone	InChI=1S/C13H12O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-7H,1H2,2-3H3	C13H12O2	CC(=C)c1cc2cc(ccc2o1)C(C)=O	DMYZBECNVZSNRN-UHFFFAOYSA-N	200.234				cas	3015-20-1;	;kegg	C08741;	;knapsack	C00002395;	;formula	C13H12O2
chebi:60051				N-formyl-D-kynurenine zwitterion		[H]C(=O)Nc1ccccc1C(=O)C[C@@H]([NH3+])C([O-])=O	C11H12N2O4	(2R)-2-ammonio-4-(2-formamidophenyl)-4-oxobutanoate	InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m1/s1	BYHJHXPTQMMKCA-MRVPVSSYSA-N	236.22400	N-formyl-D-kynurenine	(2R)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate				formula	C11H12N2O4
chebi:125203				[(4R)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-oxazol-4-yl]-(4-morpholinyl)methanone		C1COCCN1C(=O)[C@]2(COC(=N2)C3=CC=C(C=C3)OCCCO)CCS(=O)(=O)C4=CC=CC=C4	C25H30N2O7S	OUMMJSPXCAKZRB-RUZDIDTESA-N	InChI=1S/C25H30N2O7S/c28-14-4-15-33-21-9-7-20(8-10-21)23-26-25(19-34-23,24(29)27-12-16-32-17-13-27)11-18-35(30,31)22-5-2-1-3-6-22/h1-3,5-10,28H,4,11-19H2/t25-/m1/s1	502.582				lincs	LSM-36671;	;formula	C25H30N2O7S
chebi:59416				1-hexadecanoyl-2-\{12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyl\}-sn-glycero-3-phosphocholine		2-{12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyl}-1-palmitoyl-sn-glycero-3-phosphocholine	857.04560	C42H75N5O11P	1-palmitoyl-2-{12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyl}-sn-glycero-3-phosphocholine	2-(12-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)dodecanoyl-1-hexadecanoyl-sn-glycero-3-phosphocholine	2-{[(2R)-2-{12-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoyloxy}-3-(1-hexadecanoyloxy)propoxy](hydroxy)phosphoryloxy}-N,N,N-trimethylethanaminium	InChI=1S/C42H74N5O11P/c1-5-6-7-8-9-10-11-12-13-15-18-21-24-27-39(48)54-34-36(35-56-59(52,53)55-33-32-47(2,3)4)57-40(49)28-25-22-19-16-14-17-20-23-26-31-43-37-29-30-38(46(50)51)42-41(37)44-58-45-42/h29-30,36H,5-28,31-35H2,1-4H3,(H-,43,45,52,53)/p+1/t36-/m1/s1	NBD-C12-HPC	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCNc1ccc([N+]([O-])=O)c2nonc12	QVXAZNMRZNYTNS-PSXMRANNSA-O		chebi:16110		beilstein	9686440;	;pmid	14551186;	;formula	C42H75N5O11P
chebi:55484		chebi:316276		alpha-phenylglycine		alpha-amino-alpha-Toluic acid	amino(phenyl)acetic acid	alpha-Aminophenylacetic acid	151.16260	C8H9NO2	InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)	Amino-phenyl-acetic acid	ZGUNAGUHMKGQNY-UHFFFAOYSA-N	DL-alpha-phenylglycine	DL-2-phenylglycine	2-Phenylglycine	DL-phenylglycine	2-Amino-2-phenylacetic acid	NC(C(O)=O)c1ccccc1	Amino(phenyl)acetic acid	alpha-Aminobenzeneacetic acid		chebi:83925		cas	2835-06-5;	;hmdb	HMDB02210;	;formula	C8H9NO2;	;beilstein	608018;	;reaxys	608018;	;pmid	22996274	23479412	24464217
chebi:111820				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		MIRHJXKFLNBQHA-WOGXIUBCSA-N	InChI=1S/C26H31Cl2N7O4/c1-16-10-35(17(2)14-36)26(38)20-9-19(30-25(37)13-34-15-29-31-32-34)5-7-23(20)39-24(16)12-33(3)11-18-4-6-21(27)22(28)8-18/h4-9,15-17,24,36H,10-14H2,1-3H3,(H,30,37)/t16-,17-,24+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	576.476	C26H31Cl2N7O4		chebi:23697		lincs	LSM-23233;	;formula	C26H31Cl2N7O4
chebi:116821				N-[2-(3-fluorophenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-N',N'-dimethylpropane-1,3-diamine		DGZNIXGYVXEUIZ-UHFFFAOYSA-N	CN(C)CCCNC1=CC(=NC2=CC(=NN21)C3=CC(=CC=C3)F)C4=CC=CC=C4	InChI=1S/C23H24FN5/c1-28(2)13-7-12-25-22-15-20(17-8-4-3-5-9-17)26-23-16-21(27-29(22)23)18-10-6-11-19(24)14-18/h3-6,8-11,14-16,25H,7,12-13H2,1-2H3	389.469	C23H24FN5				lincs	LSM-28272;	;formula	C23H24FN5
chebi:116962				fosinoprilat		(2S,4S)-4-cyclohexyl-1-{2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl}pyrrolidine-2-carboxylic acid	C23H34NO5P	WOIWWYDXDVSWAZ-RTWAWAEBSA-N	fosinoprilat	fosinoprilic acid	(4S)-4-cyclohexyl-1-((hydroxy(4-phenylbutyl)phosphinyl)acetyl)-L-proline	fosinopril diacid	(2S,4S)-4-cyclohexyl-1-{2-[hydroxy-(4-phenyl-butyl)-phosphinoyl]-acetyl}-pyrrolidine-2-carboxylic acid	435.49350	(4S)-4-cyclohexyl-1-{[hydroxy(4-phenylbutyl)phosphoryl]acetyl}-L-proline	[H][C@]1(C[C@H](N(C1)C(=O)CP(O)(=O)CCCCc1ccccc1)C(O)=O)C1CCCCC1	4-Cyclohexyl-1-{2-[hydroxy-(4-phenyl-butyl)-phosphinoyl]-acetyl}-pyrrolidine-2-carboxylic acid	fosinoprilatum	InChI=1S/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1				beilstein	6492772;	;kegg	D03772;	;formula	C23H34NO5P;	;cas	95399-71-6;	;pmid	7751424	17482898	10606834	9549638;	;reaxys	6492772
chebi:65668				crassifogenin C		C17H16O8	3-deoxy-1,4-bis(3,4-dihydroxyphenyl)pentodialdo-5,4-oxirose	ZQMYSZALBVRKFN-UHFFFAOYSA-N	348.30410	InChI=1S/C17H16O8/c18-10-3-1-8(5-12(10)20)15(23)14(22)7-17(16(24)25-17)9-2-4-11(19)13(21)6-9/h1-6,14,16,18-22,24H,7H2	[H]C1(O)OC1(CC(O)C(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1		chebi:35681	chebi:32955	chebi:76224	chebi:26878		pmid	18958422;	;formula	C17H16O8;	;reaxys	22424263
chebi:130541				N-(2-aminophenyl)-N'-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide		635.838	InChI=1S/C36H53N5O5/c1-25-21-41(26(2)24-42)36(45)28-15-12-18-31(35(28)46-32(25)23-40(3)22-27-13-6-4-7-14-27)39-34(44)20-9-5-8-19-33(43)38-30-17-11-10-16-29(30)37/h10-12,15-18,25-27,32,42H,4-9,13-14,19-24,37H2,1-3H3,(H,38,43)(H,39,44)/t25-,26+,32+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	C36H53N5O5	GHZMXVOCHVGOQG-IWITZMJESA-N				lincs	LSM-42090;	;formula	C36H53N5O5
chebi:109699				3-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]propanoic acid		CCOC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)O	C15H15NO4S2	AYUXOHIOPIWDOF-UHFFFAOYSA-N	InChI=1S/C15H15NO4S2/c1-2-20-11-5-3-10(4-6-11)9-12-14(19)16(15(21)22-12)8-7-13(17)18/h3-6,9H,2,7-8H2,1H3,(H,17,18)	337.417		chebi:35618		lincs	LSM-21127;	;formula	C15H15NO4S2
chebi:19780				2-thiocytidine		4-amino-1-beta-D-ribofuranosylpyrimidine-2(1H)-thione	InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(17)11-5)8-7(15)6(14)4(3-13)16-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,17)/t4-,6-,7-,8-/m1/s1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)n1	RHFUOMFWUGWKKO-XVFCMESISA-N	C9H13N3O4S	259.28334		chebi:23524		beilstein	542509;	;cas	13239-97-9;	;formula	C9H13N3O4S
chebi:4496				calcium hydrogenphosphate dihydrate		CaH5O6P	CaHPO4.2H2O	phosphoric acid, calcium salt (1:1), dihydrate	calcium hydrogenphosphate--water (1/2)	XAAHAAMILDNBPS-UHFFFAOYSA-L	InChI=1S/Ca.H3O4P.2H2O/c;1-5(2,3)4;;/h;(H3,1,2,3,4);2*1H2/q+2;;;/p-2	[Ca++].[H]O[H].[H]O[H].[H]OP([O-])([O-])=O	172.08786	Dibasic calcium phosphate dihydrate	HO4P.2H2O.Ca	calcium monohydrogen phosphate dihydrate	Dibasic calcium phosphate				cas	7789-77-7;	;kegg	D00937;	;formula	CaH5O6P	HO4P.2H2O.Ca
chebi:84846				1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine		PE(18:2(9Z,12Z)/18:2(9Z,12Z))	GPEtn(18:2w6/18:2w6)	Phophatidylethanolamine(18:2n6/18:2n6)	C41H74NO8P	GPEtn(18:2n6/18:2n6)	PE(18:2/18:2)	SSCDRSKJTAQNNB-DWEQTYCFSA-N	GPEtn(18:2/18:2)	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	1,2-di-linoleoyl-sn-glycero-3-phosphoethanolamine	(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate	Phophatidylethanolamine(18:2w6/18:2w6)	InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39H,3-10,15-16,21-38,42H2,1-2H3,(H,45,46)/b13-11-,14-12-,19-17-,20-18-/t39-/m1/s1	Phophatidylethanolamine(18:2/18:2)	740.00190		chebi:64674		hmdb	HMDB09093;	;formula	C41H74NO8P;	;lipid_maps_instance	LMGP02010111
chebi:58331				farnesyl triphosphate(3-)		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O	farnesyl triphosphate trianion	C15H26O10P3	459.28220	InChI=1S/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/p-3/b14-9+,15-11+	QIOOKVHMPPJVHS-YFVJMOTDSA-K				formula	C15H26O10P3
chebi:116552				N-(1H-benzimidazol-2-ylmethyl)-3-(1-pyrrolidinylsulfonyl)benzamide		RYVDPAIMWYPTMR-UHFFFAOYSA-N	C19H20N4O3S	InChI=1S/C19H20N4O3S/c24-19(20-13-18-21-16-8-1-2-9-17(16)22-18)14-6-5-7-15(12-14)27(25,26)23-10-3-4-11-23/h1-2,5-9,12H,3-4,10-11,13H2,(H,20,24)(H,21,22)	C1CCN(C1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NCC3=NC4=CC=CC=C4N3	384.454		chebi:35358		lincs	LSM-28007;	;formula	C19H20N4O3S
chebi:84444				thromboxane B3		368.46450	OYPPJMLKAYYWHH-NXJDUNGTSA-N	TXB3	CC\\C=C/C[C@H](O)\\C=C\\[C@H]1OC(O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O	InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1	(5Z,13E,15S,17Z)-9beta,11,15-trihydroxythromboxa-5,13,17-trien-1-oic acid	C20H32O6		chebi:26996		hmdb	HMDB05099;	;formula	C20H32O6;	;lipid_maps_instance	LMFA03030006;	;cas	71953-80-5;	;pmid	9261859	3008371	25577352;	;reaxys	6663621
chebi:96891				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)9-6-10-31-13-20(28-29-31)16-35-22(17)14-30(3)12-19-7-4-5-8-21(19)24(25,26)27/h4-5,7-8,13,17-18,22,33H,6,9-12,14-16H2,1-3H3/t17-,18+,22+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)N=N2)[C@@H](C)CO	ZTOSEQHRKGCZOZ-FGSXEWAUSA-N	C24H34F3N5O3	497.555		chebi:24995		lincs	LSM-8270;	;formula	C24H34F3N5O3
chebi:119038				2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		411.495	C23H29N3O4	YNMAXJORQBUKHH-RZXSNQJFSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3	InChI=1S/C23H29N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-9,12,16,19-21,27H,10-11,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19-,20+,21-/m1/s1				lincs	LSM-30487;	;formula	C23H29N3O4
chebi:85799				N-butyryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine		C43H80NO9P	786.07040	QJTZZBJSNNHONP-LYJZGNKWSA-N	N-butanoyl-1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)CCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	InChI=1S/C43H80NO9P/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-43(47)53-40(39-52-54(48,49)51-37-36-44-41(45)33-6-3)38-50-42(46)34-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h13,15,19-20,40H,4-12,14,16-18,21-39H2,1-3H3,(H,44,45)(H,48,49)/b15-13-,20-19-/t40-/m1/s1	(12R)-9-hydroxy-4,9,15-trioxo-8,10,14-trioxa-5-aza-9lambda(5)-phosphatriacontan-12-yl (9Z,12Z)-octadeca-9,12-dienoate		chebi:61232		formula	C43H80NO9P
chebi:110019				2-(dimethylamino)-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		InChI=1S/C26H36N4O4/c1-17-7-9-20(10-8-17)21-11-22-25(27-12-21)34-23(14-29(6)24(32)15-28(4)5)18(2)13-30(26(22)33)19(3)16-31/h7-12,18-19,23,31H,13-16H2,1-6H3/t18-,19+,23-/m0/s1	C26H36N4O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO	468.589	LXUHOAUTESRKLV-YYDVJCTNSA-N				lincs	LSM-21446;	;formula	C26H36N4O4
chebi:116912				N-[1-(4-methyl-6-oxo-1-pyrimidinyl)-2-oxo-2-phenylethyl]benzamide		347.368	CC1=CC(=O)N(C=N1)C(C(=O)C2=CC=CC=C2)NC(=O)C3=CC=CC=C3	CBNMUUXYTARFEC-UHFFFAOYSA-N	InChI=1S/C20H17N3O3/c1-14-12-17(24)23(13-21-14)19(18(25)15-8-4-2-5-9-15)22-20(26)16-10-6-3-7-11-16/h2-13,19H,1H3,(H,22,26)	C20H17N3O3		chebi:76224		lincs	LSM-28363;	;formula	C20H17N3O3
chebi:88378				2-Keto-L-gluconate		2-Keto-L-gulonate	L-Ketoidonic acid	L-Sorbosonate	C(O)C(O)C(O)C(O)C(=O)C(O)=O	2-Ketoidonate	2-Keto-D-gluconate	2-Dehydro-L-idonate	L-Sorbosonic acid	3,4,5,6-tetrahydroxy-2-oxohexanoic acid	C6H10O7	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)	L-Ketoidonate	2-Dehydro-D-gluconate	2-Oxogluconic acid	VBUYCZFBVCCYFD-UHFFFAOYSA-N	Provitamin C	194.140				cas	91548-32-2;	;hmdb	HMDB11732;	;pmid	22411374;	;formula	C6H10O7
chebi:9753				troglitazone		troglitazona	GXPHKUHSUJUWKP-UHFFFAOYSA-N	troglitazone	Romglizone	Troglitazone	Cc1c(C)c2OC(C)(CCc2c(C)c1O)COc1ccc(CC2SC(=O)NC2=O)cc1	troglitazonum	C24H27NO5S	(+-)-all-rac-5-(p-((6-Hydroxy-2,5,7,8-tetramethyl-2-chromanyl)methoxy)benzyl)-2,4-thiazolidinedione	5-{4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]benzyl}-1,3-thiazolidine-2,4-dione	Rezulin (TN)	441.54000	InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)	5-(4-(6-Hydroxy-2,5,7,8-tetramethylchroman-2-ylmethoxy)benzyl)thiazolidine-2,4-dione				wikipedia	Troglitazone;	;cas	97322-87-7;	;lincs	LSM-4890;	;kegg	D00395;	;formula	C24H27NO5S;	;patent	US4572912;	;beilstein	4338399;	;drugbank	DB00197
chebi:58585				L-allothreonine zwitterion		C4H9NO3	119.11920	L-allo-threonine	InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1	AYFVYJQAPQTCCC-HRFVKAFMSA-N	C[C@H](O)[C@H]([NH3+])C([O-])=O	(2S,3S)-2-ammonio-3-hydroxybutanoate				formula	C4H9NO3
chebi:120794				1-(3,4-dimethoxyphenyl)sulfonyl-4-(2,6-dimethylphenyl)piperazine		C20H26N2O4S	InChI=1S/C20H26N2O4S/c1-15-6-5-7-16(2)20(15)21-10-12-22(13-11-21)27(23,24)17-8-9-18(25-3)19(14-17)26-4/h5-9,14H,10-13H2,1-4H3	CC1=C(C(=CC=C1)C)N2CCN(CC2)S(=O)(=O)C3=CC(=C(C=C3)OC)OC	390.498	KLVSKFLMGKPHDM-UHFFFAOYSA-N				lincs	LSM-32237;	;formula	C20H26N2O4S
chebi:28987		chebi:2363	chebi:22143		abietic acid		RSWGJHLUYNHPMX-ONCXSQPRSA-N	(1R,4aR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid	sylvic acid	[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)=O)C(C)C	abieta-7,13-dien-18-oic acid	302.45100	C20H30O2	InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1	Abietic acid	7,13-abietadien-18-oic acid	13-isopropylpodocarpa-7,13-dien-15-oic acid		chebi:25384		wikipedia	Abietic_acid;	;beilstein	2221451;	;kegg	C06087;	;formula	C20H30O2;	;gmelin	114879;	;lipid_maps_instance	LMPR0104050001;	;cas	514-10-3;	;reaxys	2221451;	;knapsack	C00000871;	;pmid	25104764
chebi:70870				N-hexadecadienoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		477.59490	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C23H46N2O6PR		chebi:70775		formula	C23H46N2O6PR
chebi:122202				4-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]benzenesulfonamide		C20H18ClFN2O3S	C1=CC(=CC=C1COC2=C(C=C(C=C2)Cl)CNC3=CC=C(C=C3)S(=O)(=O)N)F	420.887	XBTZIZHOWTUCKT-UHFFFAOYSA-N	InChI=1S/C20H18ClFN2O3S/c21-16-3-10-20(27-13-14-1-4-17(22)5-2-14)15(11-16)12-24-18-6-8-19(9-7-18)28(23,25)26/h1-11,24H,12-13H2,(H2,23,25,26)				lincs	LSM-33645;	;formula	C20H18ClFN2O3S
chebi:40421				3-(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenol		283.32858	3-(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenol	[H]Oc1c([H])c([H])c([H])c(c1[H])-c1nn(c2nc([H])nc(N([H])[H])c12)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]	C15H17N5O	InChI=1S/C15H17N5O/c1-15(2,3)20-14-11(13(16)17-8-18-14)12(19-20)9-5-4-6-10(21)7-9/h4-8,21H,1-3H3,(H2,16,17,18)	3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENOL	CPLGZXQPPYRNRC-UHFFFAOYSA-N				pdbechem	AB3;	;formula	C15H17N5O
chebi:108022				[1-[3-(4-methylphenoxy)propyl]-2-benzimidazolyl]methanol		C18H20N2O2	296.364	CC1=CC=C(C=C1)OCCCN2C3=CC=CC=C3N=C2CO	InChI=1S/C18H20N2O2/c1-14-7-9-15(10-8-14)22-12-4-11-20-17-6-3-2-5-16(17)19-18(20)13-21/h2-3,5-10,21H,4,11-13H2,1H3	XQEOBBNMUJPWHH-UHFFFAOYSA-N				lincs	LSM-19399;	;formula	C18H20N2O2
chebi:92990				2-[[cyclohexyl(oxo)methyl]amino]acetic acid [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] ester		InChI=1S/C18H20ClF3N2O4/c19-13-7-6-12(18(20,21)22)8-14(13)24-15(25)10-28-16(26)9-23-17(27)11-4-2-1-3-5-11/h6-8,11H,1-5,9-10H2,(H,23,27)(H,24,25)	C18H20ClF3N2O4	LRLDKODMPCJKST-UHFFFAOYSA-N	C1CCC(CC1)C(=O)NCC(=O)OCC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl	420.811		chebi:23643		lincs	LSM-3255;	;formula	C18H20ClF3N2O4
chebi:11951				4-acetamidobutanoate		144.14850	N-acetyl-4-aminobutyrate	C6H10NO3	UZTFMUBKZQVKLK-UHFFFAOYSA-M	N4-Acetylaminobutanoate	InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1	CC(=O)NCCCC([O-])=O	4-acetamidobutanoate	N-acetyl-gamma-aminobutyrate		chebi:35757		kegg	C02946;	;metacyc	CPD-35;	;formula	C6H10NO3;	;pmid	4156831
chebi:107349				5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-[1-(1-naphthalenylmethyl)-3-indolyl]methyl]-1,2-dihydropyrazol-3-one		InChI=1S/C28H25N5O2/c1-16-24(27(34)31-29-16)26(25-17(2)30-32-28(25)35)22-15-33(23-13-6-5-12-21(22)23)14-19-10-7-9-18-8-3-4-11-20(18)19/h3-13,15,26H,14H2,1-2H3,(H2,29,31,34)(H2,30,32,35)	CC1=C(C(=O)NN1)C(C2=CN(C3=CC=CC=C32)CC4=CC=CC5=CC=CC=C54)C6=C(NNC6=O)C	463.531	C28H25N5O2	IEDDUUCBRAGPHC-UHFFFAOYSA-N				lincs	LSM-18703;	;formula	C28H25N5O2
chebi:123037				N-[(1S,3S,4aR,9aS)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		GLTVTIDBZPANQC-VEROOCSVSA-N	C1CC1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	InChI=1S/C26H28N2O7/c29-12-23-25-19(9-17(34-23)10-24(30)27-11-14-1-2-14)18-8-16(4-6-20(18)35-25)28-26(31)15-3-5-21-22(7-15)33-13-32-21/h3-8,14,17,19,23,25,29H,1-2,9-13H2,(H,27,30)(H,28,31)/t17-,19+,23-,25-/m0/s1	480.511	C26H28N2O7				lincs	LSM-34480;	;formula	C26H28N2O7
chebi:119606				N-[[(2S,3S)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		ZECMXSZSTQYLBY-WZOHSFFVSA-N	C28H36N4O4	492.611	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@H](C)CO	InChI=1S/C28H36N4O4/c1-19-16-32(20(2)18-33)28(35)24-14-23(22-7-5-4-6-8-22)15-30-27(24)36-25(19)17-31(3)26(34)13-21-9-11-29-12-10-21/h7,9-12,14-15,19-20,25,33H,4-6,8,13,16-18H2,1-3H3/t19-,20+,25+/m0/s1		chebi:35618		lincs	LSM-31052;	;formula	C28H36N4O4
chebi:98665				LSM-10044		VEXUQYCDGUTBQK-SBZVUBOMSA-N	500.630	InChI=1S/C31H36N2O4/c1-22-18-33(23(2)20-34)31(36)28-16-10-9-15-27(28)26-14-8-7-13-25(26)21-37-29(22)19-32(3)30(35)17-24-11-5-4-6-12-24/h4-16,22-23,29,34H,17-21H2,1-3H3/t22-,23-,29+/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@@H](C)CO	C31H36N2O4		chebi:22160		lincs	LSM-10044;	;formula	C31H36N2O4
chebi:115577				N-(1,3-benzodioxol-5-yl)-5-bromo-3-pyridinecarboxamide		InChI=1S/C13H9BrN2O3/c14-9-3-8(5-15-6-9)13(17)16-10-1-2-11-12(4-10)19-7-18-11/h1-6H,7H2,(H,16,17)	UNFNSXQZQLNUTC-UHFFFAOYSA-N	C13H9BrN2O3	C1OC2=C(O1)C=C(C=C2)NC(=O)C3=CC(=CN=C3)Br	321.126				lincs	LSM-27034;	;formula	C13H9BrN2O3
chebi:28404		chebi:10711	chebi:27053		trans-3-Chloroacrylic acid		trans-3-chloroacrylic acid	C3H3ClO2	trans-3-Chloroacrylic acid		chebi:19982		cas	2345-61-1;	;um-bbd_compid	c0620;	;kegg	C06614;	;formula	C3H3ClO2
chebi:127493				(6R,7R,8S)-N-(3-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C25H26FN3O3	435.492	InChI=1S/C25H26FN3O3/c1-2-3-4-6-17-9-11-18(12-10-17)24-21-14-28(15-23(31)29(21)22(24)16-30)25(32)27-20-8-5-7-19(26)13-20/h5,7-13,21-22,24,30H,2-3,14-16H2,1H3,(H,27,32)/t21-,22+,24+/m0/s1	CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC(=CC=C4)F	UCBYLLYLADIOJP-WMTXJRDZSA-N				lincs	LSM-39051;	;formula	C25H26FN3O3
chebi:79348				hydroxy-alkenylglucosinolic acid		hydroxy-alkenylglucosinolic acids		chebi:79316		
chebi:133550				2-methoxyresorcinol sulfate(1-)		2-methylpyrogallol 1-sulfate(1-)	219.193	2-methoxyresorcinol monosulfate(1-)	InChI=1S/C7H8O6S/c1-12-7-5(8)3-2-4-6(7)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11)/p-1	3-hydroxy-2-methoxyphenyl sulfate	ARLAWMCEVZUXEY-UHFFFAOYSA-M	C=1(C=CC=C(C1OC)OS([O-])(=O)=O)O	2-methylpyrogallol sulfate(1-)	C7H7O6S		chebi:58958		formula	C7H7O6S
chebi:37846				imidazo[1,2-a]pyrazine		C6H5N3	c1cn2ccnc2cn1	MBVAHHOKMIRXLP-UHFFFAOYSA-N	InChI=1S/C6H5N3/c1-3-9-4-2-8-6(9)5-7-1/h1-5H	119.12412				beilstein	606562;	;formula	C6H5N3
chebi:3697		chebi:41538	chebi:109454	chebi:143261		cilastatin		cilastatine	C16H26N2O5S	(Z)-(S)-6-carboxy-6-[(S)-2,2-dimethylcyclopropanecarboxamido]hex-5-enyl-L-cysteine	358.45300	(Z)-7-((R)-2-Amino-2-carboxy-ethylsulfanyl)-2-[((S)-2,2-dimethyl-cyclopropanecarbonyl)-amino]-hept-2-enoic acid	(2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid	DHSUYTOATWAVLW-WFVMDLQDSA-N	cilastatinum	InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1	cilastatin	cilastatina	CC1(C)C[C@@H]1C(=O)N\\C(C(O)=O)=C/CCCCSC[C@H](N)C(O)=O	(L)-7-(2-Amino-2-carboxy-ethylsulfanyl)-2-[(2,2-dimethyl-cyclopropanecarbonyl)-amino]-hept-2-enoic acid		chebi:16385	chebi:37622	chebi:83822		wikipedia	Cilastatin;	;beilstein	6895069;	;pdbechem	CIL;	;kegg	C01675	D07698;	;formula	C16H26N2O5S	358.45300;	;patent	EP48301	EP48025	EP72014;	;cas	82009-34-5;	;drugbank	DB01597;	;reaxys	6895069;	;pmid	3495664
chebi:57518				1-palmitoyl-sn-glycerol 3-phosphate(2-)		GPA(16:0)	(2R)-2-hydroxy-3-(hexadecanoyloxy)propyl phosphate	408.46660	GPA(16:0/0:0)	YNDYKPRNFWPPFU-GOSISDBHSA-L	InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/p-2/t18-/m1/s1	(2R)-2-hydroxy-3-(phosphonatooxy)propyl hexadecanoate	1-palmitoyl-GPA	C19H37O7P	1-palmitoyl-GPA (16:0)	1-hexadecanoyl-sn-glycero-3-phosphate	CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O		chebi:57970	chebi:63582		formula	C19H37O7P
chebi:66681				martefragin A		2-[(1S,3S)-1-(dimethylamino)-3-methylpentyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid	PBQNIVCBQWLBLF-LRDDRELGSA-N	355.43080	CC[C@H](C)C[C@H](N(C)C)c1nc(C(O)=O)c(o1)-c1c[nH]c2ccccc12	InChI=1S/C20H25N3O3/c1-5-12(2)10-16(23(3)4)19-22-17(20(24)25)18(26-19)14-11-21-15-9-7-6-8-13(14)15/h6-9,11-12,16,21H,5,10H2,1-4H3,(H,24,25)/t12-,16-/m0/s1	C20H25N3O3		chebi:25384		pmid	9810689;	;formula	C20H25N3O3;	;reaxys	8119542
chebi:64802				L-histidinal(1+)		InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/p+1/t5-/m0/s1	C6H10N3O	[H]C(=O)[C@@H]([NH3+])Cc1c[nH]cn1	(2S)-1-(1H-imidazol-4-yl)-3-oxopropan-2-aminium	VYOIELONWKIZJS-YFKPBYRVSA-O	L-histidinal cation	L-histidinal	140.16310				formula	C6H10N3O
chebi:80358				alpha-Linolenoyl-ACP		alpha-Linolenoyl-[acyl-carrier protein]	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)S[*]	(9Z,12Z,15Z)-Octadecatrienoyl-ACP	C18H29OS	(9Z,12Z,15Z)-Octadecatrienoyl-[acyl-carrier protein]	293.48700				kegg	C16161;	;formula	C18H29OS
chebi:65810				drummondin E		498.56480	CC(C)=CCOc1cc(O)c(C(C)=O)c(O)c1CC1=C(O)C(C)(CC=C(C)C)C(O)=C(C(C)=O)C1=O	LACABBHUBUCHAU-UHFFFAOYSA-N	InChI=1S/C28H34O8/c1-14(2)8-10-28(7)26(34)19(25(33)23(17(6)30)27(28)35)12-18-21(36-11-9-15(3)4)13-20(31)22(16(5)29)24(18)32/h8-9,13,31-32,34-35H,10-12H2,1-7H3	(+)-drummondin E	2-acetyl-6-{3-acetyl-2,4-dihydroxy-6-[(3-methylbut-2-en-1-yl)oxy]benzyl}-3,5-dihydroxy-4-methyl-4-(3-methylbut-2-en-1-yl)cyclohexa-2,5-dien-1-one	C28H34O8		chebi:35618	chebi:33823	chebi:51867	chebi:76224	chebi:51689		cas	138169-54-7;	;pmid	1800634;	;formula	C28H34O8
chebi:36629				2,7-naphthyridine		HCMMECMKVPHMDE-UHFFFAOYSA-N	2,7-naphthyridine	130.14672	c1cc2ccncc2cn1	C8H6N2	InChI=1S/C8H6N2/c1-3-9-5-8-6-10-4-2-7(1)8/h1-6H		chebi:36624		beilstein	109228;	;cas	253-45-2;	;formula	C8H6N2
chebi:128454				(6S,7S,8S)-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C26H29N3O4/c1-17(2)27-26(32)28-14-22-25(23(16-30)29(22)24(31)15-28)20-10-6-18(7-11-20)4-5-19-8-12-21(33-3)13-9-19/h6-13,17,22-23,25,30H,14-16H2,1-3H3,(H,27,32)/t22-,23-,25+/m1/s1	447.527	C26H29N3O4	CC(C)NC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC	JIIQCTZKSPLLJR-OYRHQHFDSA-N				lincs	LSM-40009;	;formula	C26H29N3O4
chebi:82241				Dixanthogen		InChI=1S/C6H10O2S4/c1-3-7-5(9)11-12-6(10)8-4-2/h3-4H2,1-2H3	242.40200	EXD	FVIGODVHAVLZOO-UHFFFAOYSA-N	CCOC(=S)SSC(=S)OCC	C6H10O2S4				cas	502-55-6;	;kegg	D07366	C19120;	;formula	C6H10O2S4
chebi:95768				(2S,3S)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		459.579	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)CC3CCOCC3)[C@H](C)CO	AEYCXANGZGGWKX-RTXPOLOASA-N	InChI=1S/C25H37N3O5/c1-17-13-28(18(2)16-29)25(31)22-11-21(6-5-19(3)30)12-26-24(22)33-23(17)15-27(4)14-20-7-9-32-10-8-20/h11-12,17-20,23,29-30H,7-10,13-16H2,1-4H3/t17-,18+,19+,23+/m0/s1	C25H37N3O5		chebi:35618		lincs	LSM-7147;	;formula	C25H37N3O5
chebi:17855		chebi:27085	chebi:15255	chebi:9664		triglyceride		a triacylglycerol	C6H5O6R3	Triacylglycerol	173.10030	Triglycerid	triglycerides	Triglyzerid	Triglyceride	[*]C(=O)OCC(COC([*])=O)OC([*])=O	triacylglycerols		chebi:47778		kegg	C00422;	;lipid_maps_class	LMGL0301;	;formula	C6H5O6R3
chebi:120578				1-(5-tert-butyl-2-methyl-3-pyrazolyl)-3-(3,5-dichlorophenyl)urea		341.236	PGAOLCBUVAGNHE-UHFFFAOYSA-N	CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=CC(=CC(=C2)Cl)Cl)C	InChI=1S/C15H18Cl2N4O/c1-15(2,3)12-8-13(21(4)20-12)19-14(22)18-11-6-9(16)5-10(17)7-11/h5-8H,1-4H3,(H2,18,19,22)	C15H18Cl2N4O				lincs	LSM-32021;	;formula	C15H18Cl2N4O
chebi:129258				4-(dimethylamino)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		JBTWBXKZNZMQHX-YPMZNXIVSA-N	C35H46N4O5	602.765	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-28(36-34(41)12-9-19-37(3)4)15-18-32(31)44-33(25)23-38(5)22-27-13-16-30(17-14-27)43-29-10-7-6-8-11-29/h6-8,10-11,13-18,20,25-26,33,40H,9,12,19,21-24H2,1-5H3,(H,36,41)/t25-,26+,33-/m1/s1		chebi:35618		lincs	LSM-40809;	;formula	C35H46N4O5
chebi:103570				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	InChI=1S/C33H54N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24-,25+,30-/m1/s1	602.806	C33H54N4O6	PLFJTCJSGHSPAZ-ZASNTINBSA-N		chebi:24995		lincs	LSM-14914;	;formula	C33H54N4O6
chebi:31675				Hydrocortisone butyrate propionate		CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(=O)CC	InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1	Hydrocortisone buteprate	Hydrocortisone probutate	488.614	FOGXJPFPZOHSQS-AYVLZSQQSA-N	Hydrocortisone butyrate propionate	C28H40O7		chebi:50477		cas	72590-77-3;	;kegg	D01886	C13358;	;formula	C28H40O7
chebi:102552				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-thiazolylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-[4-(phenylmethyl)-1-piperidinyl]ethanone		InChI=1S/C27H37N3O4S/c31-22-16-30(17-26-28-10-13-35-26)24-7-6-23(34-25(24)19-33-18-22)15-27(32)29-11-8-21(9-12-29)14-20-4-2-1-3-5-20/h1-5,10,13,21-25,31H,6-9,11-12,14-19H2/t22-,23-,24-,25+/m0/s1	C1C[C@H]2[C@@H](COC[C@H](CN2CC3=NC=CS3)O)O[C@@H]1CC(=O)N4CCC(CC4)CC5=CC=CC=C5	C27H37N3O4S	XKLJDQDBSRSGED-OJJQZRKESA-N	499.667				lincs	LSM-13899;	;formula	C27H37N3O4S
chebi:92251				2-[3-(3-methoxyphenyl)-1-indazolyl]acetic acid methyl ester		C17H16N2O3	InChI=1S/C17H16N2O3/c1-21-13-7-5-6-12(10-13)17-14-8-3-4-9-15(14)19(18-17)11-16(20)22-2/h3-10H,11H2,1-2H3	296.321	HKESSCOHFVBZRN-UHFFFAOYSA-N	COC1=CC=CC(=C1)C2=NN(C3=CC=CC=C32)CC(=O)OC		chebi:46874		lincs	LSM-2303;	;formula	C17H16N2O3
chebi:120522				2-(2-methoxyphenyl)-1H-indole		InChI=1S/C15H13NO/c1-17-15-9-5-3-7-12(15)14-10-11-6-2-4-8-13(11)16-14/h2-10,16H,1H3	COC1=CC=CC=C1C2=CC3=CC=CC=C3N2	C15H13NO	GYUBKMFGRAIVMZ-UHFFFAOYSA-N	223.270				lincs	LSM-31965;	;formula	C15H13NO
chebi:97746				(2S,3S,3aR,9bR)-N-cyclobutyl-1-[2-(dimethylamino)acetyl]-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		464.558	InChI=1S/C26H32N4O4/c1-28(2)14-22(32)30-23-19(20(15-31)24(30)25(33)27-17-9-6-10-17)13-29-21(23)12-11-18(26(29)34)16-7-4-3-5-8-16/h3-5,7-8,11-12,17,19-20,23-24,31H,6,9-10,13-15H2,1-2H3,(H,27,33)/t19-,20-,23+,24-/m0/s1	C26H32N4O4	CN(C)CC(=O)N1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=CC=C4)[C@@H]([C@H]1C(=O)NC5CCC5)CO	LSXZROMFDROJOP-JVODISISSA-N				lincs	LSM-9125;	;formula	C26H32N4O4
chebi:132142				1,4-naphthoquinones				chebi:25481	chebi:25830		
chebi:35919				atidane		[H][C@]12CC[C@@]34CC[C@@H](C[C@@]3([H])[C@]11CCC[C@H]2CNC1)[C@@H](C)C4	273.45618	WOBQEMZVRFCMHV-XABDGBQESA-N	atidane	C19H31N	InChI=1S/C19H31N/c1-13-10-18-7-4-14(13)9-17(18)19-6-2-3-15(11-20-12-19)16(19)5-8-18/h13-17,20H,2-12H2,1H3/t13-,14-,15-,16+,17+,18+,19-/m0/s1				formula	C19H31N
chebi:94363				1-ethoxycarbonyloxyethyl (2S,5S,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate		CCOC(=O)OC(C)OC(=O)[C@H]1C(S[C@@H]2N1C(=O)[C@H]2NC(=O)[C@@H](C3=CC=CC=C3)N)(C)C	C21H27N3O7S	PFOLLRNADZZWEX-NTCDUUMSSA-N	465.522	InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18+/m1/s1		chebi:17334		lincs	LSM-5027;	;formula	C21H27N3O7S
chebi:93880				octanoic acid [6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methyl-1-oxobut-2-enoxy)-2-oxo-4-(1-oxobutoxy)-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] ester		InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3	CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O	C34H50O12	IXFPJGBNCFXKPI-UHFFFAOYSA-N	650.755				lincs	LSM-4454;	;formula	C34H50O12
chebi:98823				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-[oxo(2-pyrazinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenyl-1-piperazinyl)ethanone		495.572	C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)C3=NC=CN=C3)O)O[C@H]1CC(=O)N4CCN(CC4)C5=CC=CC=C5	C26H33N5O5	InChI=1S/C26H33N5O5/c32-20-16-31(26(34)22-15-27-8-9-28-22)23-7-6-21(36-24(23)18-35-17-20)14-25(33)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-5,8-9,15,20-21,23-24,32H,6-7,10-14,16-18H2/t20-,21-,23+,24-/m1/s1	LCHNJAZNAXXEPD-CJTFWIGWSA-N				lincs	LSM-10202;	;formula	C26H33N5O5
chebi:93561				1-(4-methylphenyl)sulfonyl-2-benzimidazolamine		287.339	CC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3N=C2N	SRFABRWQVPCPRG-UHFFFAOYSA-N	InChI=1S/C14H13N3O2S/c1-10-6-8-11(9-7-10)20(18,19)17-13-5-3-2-4-12(13)16-14(17)15/h2-9H,1H3,(H2,15,16)	C14H13N3O2S		chebi:35358		lincs	LSM-4000;	;formula	C14H13N3O2S
chebi:7851				Oxotremorine		C12H18N2O	InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2	206.285	Oxotremorine	RSDOPYMFZBJHRL-UHFFFAOYSA-N	O=C1CCCN1CC#CCN1CCCC1				cas	70-22-4;	;lincs	LSM-2487;	;kegg	C07485;	;formula	C12H18N2O
chebi:119063				N-[(2S,3S,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide		452.332	InChI=1S/C21H23Cl2N3O4/c22-16-5-3-13(8-17(16)23)10-25-20(28)9-15-4-6-18(19(12-27)30-15)26-21(29)14-2-1-7-24-11-14/h1-3,5,7-8,11,15,18-19,27H,4,6,9-10,12H2,(H,25,28)(H,26,29)/t15-,18+,19-/m1/s1	AQOAQYOOWGGKER-AYOQOUSVSA-N	C21H23Cl2N3O4	C1C[C@@H]([C@H](O[C@H]1CC(=O)NCC2=CC(=C(C=C2)Cl)Cl)CO)NC(=O)C3=CN=CC=C3				lincs	LSM-30512;	;formula	C21H23Cl2N3O4
chebi:94009				3-[2-(2-naphthalenylsulfonyl)-1-oxoethyl]-1-benzopyran-2-one		NGWJLEOJYDRYIS-UHFFFAOYSA-N	InChI=1S/C21H14O5S/c22-19(18-12-16-7-3-4-8-20(16)26-21(18)23)13-27(24,25)17-10-9-14-5-1-2-6-15(14)11-17/h1-12H,13H2	C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)CC(=O)C3=CC4=CC=CC=C4OC3=O	378.400	C21H14O5S				lincs	LSM-4598;	;formula	C21H14O5S
chebi:24650				hydroxamic acid		N-hydroxyamide	N-hydroxyamides	N-hydroxy amides	N-hydroxy-amides	N-hydroxy amide	hydroxamic acids	N-hydroxy-amide		chebi:37622		formula	
chebi:110504				2-[(1R,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		PIVZJJFMUFHLSR-JFXHBBLLSA-N	InChI=1S/C26H26FN3O6S/c27-17-1-4-20(5-2-17)37(33,34)30-18-3-6-23-21(11-18)22-12-19(35-24(15-31)26(22)36-23)13-25(32)29-14-16-7-9-28-10-8-16/h1-11,19,22,24,26,30-31H,12-15H2,(H,29,32)/t19-,22+,24+,26-/m0/s1	527.567	C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=NC=C5	C26H26FN3O6S		chebi:35358		lincs	LSM-21951;	;formula	C26H26FN3O6S
chebi:58007				streptomycin(3+)		UCSJYZPVAKXKNQ-HZYVHMACSA-Q	C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]	streptomycin	584.59790	C21H42N7O12	InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1	streptomycin trication	(1R,2R,3S,4R,5R,6S)-2,4-bis{[amino(iminio)methyl]amino}-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-[2-deoxy-2-(methylammonio)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranoside		chebi:60251		formula	C21H42N7O12
chebi:96987				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester		C24H35N5O6	InChI=1S/C24H35N5O6/c1-17-12-29(18(2)15-30)23(31)6-5-11-28-13-19(25-26-28)16-34-22(17)14-27(3)24(32)35-21-9-7-20(33-4)8-10-21/h7-10,13,17-18,22,30H,5-6,11-12,14-16H2,1-4H3/t17-,18+,22-/m1/s1	IKCPXJXAZOQLMC-KGVIQGDOSA-N	489.566	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8366;	;formula	C24H35N5O6
chebi:60399				2-O-sulfo-3,4-di-O-methyl-alpha-L-rhamnose		6-deoxy-3,4-di-O-methyl-2-O-sulfo-alpha-L-mannopyranose	KZTCNRPXUUBLRS-TVNFTVLESA-N	3,4-di-O-methyl-2-O-sulfo-alpha-L-rhamnopyranose	2-sulfate-3,4-di-O-methyl-alpha-L-rhamnose	CO[C@H]1[C@H](C)O[C@@H](O)[C@H](OS(O)(=O)=O)[C@@H]1OC	C8H16O8S	InChI=1S/C8H16O8S/c1-4-5(13-2)6(14-3)7(8(9)15-4)16-17(10,11)12/h4-9H,1-3H3,(H,10,11,12)/t4-,5-,6+,7+,8+/m0/s1	272.27300		chebi:24589		pmid	8025677;	;formula	C8H16O8S
chebi:133142				1-(octadec-1-enyl)-sn-glycero-3-phosphoethanolamine		PE(P-18:0/0:0)	phosphoethanolamine (P-18:0/0:0)	GPE(P-18:0/0:0)	465.605	C(CCCCCCCCCCCCCCCC)=COC[C@H](COP(=O)(OCCN)O)O	PE(P-18:0)	phosphoethanolamine (P-18:0)	C23H48NO6P	KACDZDULGKPXHT-HSZRJFAPSA-N	2-aminoethyl (2R)-2-hydroxy-3-[(octadec-1-en-1-yl)oxy]propyl hydrogen phosphate	InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-21-23(25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/t23-/m1/s1	GPE(P-18:0)		chebi:15785		formula	C23H48NO6P
chebi:81708				Sodium iodate		197.89240	INaO3	WTCBONOLBHEDIL-UHFFFAOYSA-M	[Na+].[O-]I(=O)=O	InChI=1S/HIO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1				cas	7681-55-2;	;kegg	C18366;	;formula	INaO3
chebi:125254				N-(2-hydroxyphenyl)-7-[3-(3-methoxy-4-oxo-1-cyclohexa-2,5-dienylidene)prop-1-enylhydrazo]-7-oxoheptanamide		C23H27N3O5	COC1=CC(=CC=CNNC(=O)CCCCCC(=O)NC2=CC=CC=C2O)C=CC1=O	425.478	BBCDLHCUEAEDGI-UHFFFAOYSA-N	InChI=1S/C23H27N3O5/c1-31-21-16-17(13-14-20(21)28)8-7-15-24-26-23(30)12-4-2-3-11-22(29)25-18-9-5-6-10-19(18)27/h5-10,13-16,24,27H,2-4,11-12H2,1H3,(H,25,29)(H,26,30)		chebi:13248		lincs	LSM-36724;	;formula	C23H27N3O5
chebi:96013				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-(4-methyl-1-piperazinyl)benzamide		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3=CC=C(C=C3)N4CCN(CC4)C)N=N2)[C@@H](C)CO	InChI=1S/C28H43N7O4/c1-21-16-35(22(2)19-36)27(37)6-5-11-34-17-24(29-30-34)20-39-26(21)18-32(4)28(38)23-7-9-25(10-8-23)33-14-12-31(3)13-15-33/h7-10,17,21-22,26,36H,5-6,11-16,18-20H2,1-4H3/t21-,22-,26-/m0/s1	C28H43N7O4	541.687	OIASBGFOQSUHIL-MCEYFSPLSA-N		chebi:24995		lincs	LSM-7392;	;formula	C28H43N7O4
chebi:124009				N-[(3S,9R,10S)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C35H52N4O6	ZMTJRORPEDZKCY-XTQYNZLPSA-N	InChI=1S/C35H52N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-34(42)28-14-8-7-9-15-28)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)33(41)16-12-19-37(4)5/h7-9,14-15,17-18,21,25-27,32,40H,10-13,16,19-20,22-24H2,1-6H3,(H,36,42)/t25-,26+,27-,32-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	624.812		chebi:24995		lincs	LSM-35451;	;formula	C35H52N4O6
chebi:44759				N(2)-(5'-phosphopyridoxyl)-L-lysine		GQMAOPRRHWJXFB-LBPRGKRZSA-N	C14H24N3O7P	N(2)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-lysine	Cc1ncc(COP(O)(O)=O)c(CN[C@@H](CCCCN)C(O)=O)c1O	InChI=1S/C14H24N3O7P/c1-9-13(18)11(10(6-16-9)8-24-25(21,22)23)7-17-12(14(19)20)4-2-3-5-15/h6,12,17-18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/t12-/m0/s1	377.33000				pdb	1WCB;	;pdbechem	PE1;	;pmid	16790434;	;formula	C14H24N3O7P
chebi:120112				1-[2-[(2R,5R,6R)-5-[[(3-chloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-(3,5-dimethyl-4-isoxazolyl)urea		465.931	LEANCKNBHBEQEG-KURKYZTESA-N	CC1=C(C(=NO1)C)NC(=O)NCC[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC(=CC=C3)Cl	C21H28ClN5O5	InChI=1S/C21H28ClN5O5/c1-12-19(13(2)32-27-12)26-20(29)23-9-8-16-6-7-17(18(11-28)31-16)25-21(30)24-15-5-3-4-14(22)10-15/h3-5,10,16-18,28H,6-9,11H2,1-2H3,(H2,23,26,29)(H2,24,25,30)/t16-,17-,18+/m1/s1				lincs	LSM-31555;	;formula	C21H28ClN5O5
chebi:101868				2-[(2R,5R,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		YLLZUOSUTCBCJJ-FCXXMXSZSA-N	450.526	InChI=1S/C22H27FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-9,12,15,18,20-21,25-26H,10-11,13-14H2,1H3,(H,24,27)/t15-,18+,20+,21+/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	C22H27FN2O5S				lincs	LSM-13229;	;formula	C22H27FN2O5S
chebi:77505				1-tetradecene		alpha-Tetradecene	tetradec-1-ene	1-Tetradecylene	196.37210	n-Tetradec-1-ene	InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3H,1,4-14H2,2H3	C14H28	CCCCCCCCCCCCC=C	HFDVRLIODXPAHB-UHFFFAOYSA-N		chebi:32878		cas	1120-36-1;	;pmid	5432008	4962057;	;formula	C14H28;	;reaxys	1701156
chebi:95848				1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		InChI=1S/C23H33N5O5S/c1-5-8-26-23(30)27(4)13-21-16(2)12-28(17(3)14-29)34(31,32)22-7-6-18(9-20(22)33-21)19-10-24-15-25-11-19/h6-7,9-11,15-17,21,29H,5,8,12-14H2,1-4H3,(H,26,30)/t16-,17-,21+/m0/s1	CCCNC(=O)N(C)C[C@@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CN=CN=C3)[C@@H](C)CO)C	491.606	C23H33N5O5S	NMUQMAVVZJKKCB-XGHQBKJUSA-N				lincs	LSM-7227;	;formula	C23H33N5O5S
chebi:97684				N-[(2S,3R,6R)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide		C1C[C@H]([C@H](O[C@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NC(=O)C3CCOCC3	InChI=1S/C21H28Cl2N2O5/c22-15-9-14(10-16(23)11-15)20(27)24-6-3-17-1-2-18(19(12-26)30-17)25-21(28)13-4-7-29-8-5-13/h9-11,13,17-19,26H,1-8,12H2,(H,24,27)(H,25,28)/t17-,18-,19-/m1/s1	BBKVVMQWFBDXMC-GUDVDZBRSA-N	459.364	C21H28Cl2N2O5				lincs	LSM-9063;	;formula	C21H28Cl2N2O5
chebi:50207				sophoraflavanone B		8-Prenylnaringenin	(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one	(-)-(2S)-8-dimethylallylnaringenin	8-prenylnaringenin	sophoraflavanone B	C20H20O5	Flavaprenin	InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1	LPEPZZAVFJPLNZ-SFHVURJKSA-N	340.36980	(S)-8-dimethylallylnaringenin	(-)-(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one	CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1		chebi:38739		pmid	22933043	22766195;	;wikipedia	Sophoraflavanone_B;	;kegg	C18023;	;formula	C20H20O5;	;lipid_maps_instance	LMPK12140279;	;beilstein	5611472;	;metacyc	CPD-9440;	;reaxys	5611472
chebi:76386				melissoyl-CoA(4-)		3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(triacontanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} diphosphate)	triacontanoyl-CoA(4-)	C51H90N7O17P3S	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	triacontanoyl-coenzyme A(4-)	C30:0-CoA(4-)	melissoyl-coenzyme A(4-)	InChI=1S/C51H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h38-40,44-46,50,61-62H,4-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-4/t40-,44-,45-,46+,50-/m1/s1	QKSUSCCLLRTYKE-XFQHPCEUSA-J	1198.28300	triacontanoyl-CoA		chebi:77332		formula	C51H90N7O17P3S
chebi:31039				1,3-dimethylisoquinoline-6,8-diol		1,3-dimethylisoquinoline-6,8-diol	6,8-dihydroxy-1,3-dimethylisoquinoline	189.21050	NFCOBHKSUZDTLE-UHFFFAOYSA-N	Cc1cc2cc(O)cc(O)c2c(C)n1	1,3-Dimethyl-6,8-isoquinolinediol	C11H11NO2	InChI=1S/C11H11NO2/c1-6-3-8-4-9(13)5-10(14)11(8)7(2)12-6/h3-5,13-14H,1-2H3				beilstein	1454129;	;kegg	C12345;	;formula	C11H11NO2
chebi:123173				2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]acetic acid ethyl ester		InChI=1S/C17H18N2O4S2/c1-3-23-14(20)10-25-17-18-13-8-9-24-15(13)16(21)19(17)11-4-6-12(22-2)7-5-11/h4-7H,3,8-10H2,1-2H3	CCOC(=O)CSC1=NC2=C(C(=O)N1C3=CC=C(C=C3)OC)SCC2	378.469	HACFZLKPIVLXCH-UHFFFAOYSA-N	C17H18N2O4S2				lincs	LSM-34615;	;formula	C17H18N2O4S2
chebi:74219				fumicycline A		XHUOQLRFCHQNRS-NSIKDUERSA-N	424.44320	CC(=O)\\C=C1\\CC2(O)Cc3c(CC=C(C)C)c4cc(O)cc(O)c4c(O)c3C(=O)C2O1	(2Z)-3a,7,9,10-tetrahydroxy-5-(3-methylbut-2-en-1-yl)-2-(2-oxopropylidene)-2,3,3a,11a-tetrahydroanthra[2,3-b]furan-11(4H)-one	C24H24O7	InChI=1S/C24H24O7/c1-11(2)4-5-15-16-7-13(26)8-18(27)19(16)21(28)20-17(15)10-24(30)9-14(6-12(3)25)31-23(24)22(20)29/h4,6-8,23,26-28,30H,5,9-10H2,1-3H3/b14-6-		chebi:76224	chebi:51689	chebi:26878		pmid	23649940;	;formula	C24H24O7
chebi:61737				(+)-thujopsene		204.35110	CC1=CC[C@@]2(C)CCCC(C)(C)[C@]22C[C@H]12	InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m1/s1	WXQGPFZDVCRBME-BPLDGKMQSA-N	(1aR,4aR,8aR)-2,4a,8,8-tetramethyl-1,1a,4,4a,5,6,7,8-octahydrocyclopropa[d]naphthalene	(+)-thujopsene	C15H24				pmid	15965019	15918888;	;formula	C15H24;	;metacyc	CPD-8236
chebi:91359				2-[[(1R)-1-[7-methyl-2-(4-morpholinyl)-4-oxo-9-pyrido[1,2-a]pyrimidinyl]ethyl]amino]benzoic acid		CC1=CN2C(=O)C=C(N=C2C(=C1)[C@@H](C)NC3=CC=CC=C3C(=O)O)N4CCOCC4	IRTDIKMSKMREGO-OAHLLOKOSA-N	C22H24N4O4	InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/m1/s1	408.451				lincs	LSM-1059;	;formula	C22H24N4O4
chebi:16810		chebi:11638	chebi:19748		2-oxoglutarate(2-)		2-ketoglutarate	2-oxopentanedioic acid, ion(2-)	[O-]C(=O)CCC(=O)C([O-])=O	2-oxoglutarate	InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2	KPGXRSRHYNQIFN-UHFFFAOYSA-L	2-oxopentanedioate	C5H4O5	144.08226	alpha-ketoglutarate		chebi:36147		cas	64-15-3;	;kegg	C00026;	;gmelin	602479;	;formula	C5H4O5;	;beilstein	3664503;	;reaxys	3664503;	;metacyc	2-KETOGLUTARATE;	;pmid	21184277	21791173	11913971	19376872	21196226	15612731	17190852
chebi:68171				(+)-(8R,8'R)-3',4,4'-trihydroxy-3-methoxylignan		316.39150	InChI=1S/C19H24O4/c1-12(8-14-4-6-16(20)18(22)10-14)13(2)9-15-5-7-17(21)19(11-15)23-3/h4-7,10-13,20-22H,8-9H2,1-3H3/t12-,13-/m1/s1	C19H24O4	COc1cc(C[C@@H](C)[C@H](C)Cc2ccc(O)c(O)c2)ccc1O	4-[(2R,3R)-4-(4-Hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-1,2-benzenediol	QKHJBWUGXMKHAK-CHWSQXEVSA-N				pmid	21627109;	;formula	C19H24O4
chebi:36128				cyclopropanecarboxylate		[O-]C(=O)C1CC1	C4H5O2	YMGUBTXCNDTFJI-UHFFFAOYSA-M	85.08130	InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)/p-1		chebi:35757		beilstein	3537480;	;gmelin	745858;	;formula	C4H5O2
chebi:43424				9-cyclopentyl-6-\{2-[3-(4-methylpiperazin-1-yl)propoxy]phenylamino\}-9H-purine-2-carbonitrile		NVP-ABJ688	VWGLHPDSAYQVRM-UHFFFAOYSA-N	9-cyclopentyl-6-({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}amino)-9H-purine-2-carbonitrile	CN1CCN(CCCOc2ccccc2Nc2nc(nc3n(cnc23)C2CCCC2)C#N)CC1	InChI=1S/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30)	C25H32N8O	460.57490	9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE		chebi:18379		pdbechem	IHJ;	;formula	C25H32N8O
chebi:128295				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		InChI=1S/C31H35F3N4O4/c1-20-16-38(21(2)19-39)29(40)26-15-25(36-30(41)35-24-7-5-4-6-8-24)13-14-27(26)42-28(20)18-37(3)17-22-9-11-23(12-10-22)31(32,33)34/h4-15,20-21,28,39H,16-19H2,1-3H3,(H2,35,36,41)/t20-,21+,28+/m0/s1	584.630	RUOZLMFIBHXSJW-BALWLHIASA-N	C31H35F3N4O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO				lincs	LSM-39850;	;formula	C31H35F3N4O4
chebi:26174				poly(N-acetyllactosamine)		i-Antigen	(C14H23NO11)n	(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc]n				pmid	15459394	10992504;	;formula	(C14H23NO11)n
chebi:69538				1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside		JGCFTRKGKNECSV-ZIAPGWQOSA-N	InChI=1S/C28H30O15/c1-9-16(6-14-18(19(9)32)21(34)12-4-3-11(30)5-13(12)20(14)33)41-28-26(43-27-25(38)22(35)15(31)7-40-27)24(37)23(36)17(42-28)8-39-10(2)29/h3-6,15,17,22-28,30-32,35-38H,7-8H2,1-2H3/t15-,17-,22+,23-,24+,25-,26-,27+,28-/m1/s1	C28H30O15	606.52880	4,7-dihydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl 6-O-acetyl-2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside	CC(=O)OC[C@H]1O[C@@H](Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(O)c2C)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O		chebi:47622	chebi:37484		reaxys	22020822;	;formula	C28H30O15;	;pmid	21973054
chebi:29458				(E)-2-Butenyl-4-methyl-threonine		187.237	RPALEGQGCGCFCX-FIWMUJSFSA-N	C\\C=C\\C[C@@H](C)[C@@H](O)[C@H](N)C(O)=O	InChI=1S/C9H17NO3/c1-3-4-5-6(2)8(11)7(10)9(12)13/h3-4,6-8,11H,5,10H2,1-2H3,(H,12,13)/b4-3+/t6-,7+,8-/m1/s1	(E)-2-Butenyl-4-methyl-threonine	2-Butenyl-4-methylthreonine	C9H17NO3		chebi:83925		cas	81135-57-1;	;kegg	C12029;	;formula	C9H17NO3
chebi:70661				(2S)-8-formyl-5-hydroxy-7-methoxy-6-methylflavanone		COc1c(C)c(O)c2C(=O)C[C@H](Oc2c1C=O)c1ccccc1	(2S)-5-hydroxy-7-methoxy-6-methyl-4-oxo-2-phenyl-3,4-dihydro-2H-chromene-8-carbaldehyde	312.31660	C18H16O5	QJQJKEWQUOORFC-AWEZNQCLSA-N	InChI=1S/C18H16O5/c1-10-16(21)15-13(20)8-14(11-6-4-3-5-7-11)23-18(15)12(9-19)17(10)22-2/h3-7,9,14,21H,8H2,1-2H3/t14-/m0/s1		chebi:17478	chebi:38738	chebi:38748		reaxys	10367824;	;formula	C18H16O5;	;pmid	20886838
chebi:116431				5-tert-butyl-3-(phenylmethyl)-1,3,5-thiadiazinane-2-thione		InChI=1S/C14H20N2S2/c1-14(2,3)16-10-15(13(17)18-11-16)9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3	INUJTAJCTGFIRA-UHFFFAOYSA-N	CC(C)(C)N1CN(C(=S)SC1)CC2=CC=CC=C2	280.455	C14H20N2S2				lincs	LSM-27885;	;formula	C14H20N2S2
chebi:57408				15-dehydro-prostaglandin D2(1-)		C20H29O5	349.44130	(5Z,13E)-9alpha-hydroxy-11,15-dioxoprosta-5,13-dienoate	InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,18+/m1/s1	XEQAHADLFLAPQL-RBIQQSKKSA-M	CCCCCC(=O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC([O-])=O)[C@@H](O)CC1=O		chebi:59326		formula	C20H29O5
chebi:99745				2-[(2R,4aR,12aR)-5-methyl-8-[[(3-methylanilino)-oxomethyl]amino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-chlorophenyl)methyl]acetamide		C31H33ClN4O5	CC1=CC(=CC=C1)NC(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@@H](O4)CC(=O)NCC5=CC=CC=C5Cl)N(C3=O)C	SECMWWJMRQEFAV-RJRADHEHSA-N	577.072	InChI=1S/C31H33ClN4O5/c1-19-6-5-8-21(14-19)34-31(39)35-22-10-13-27-24(15-22)30(38)36(2)26-12-11-23(41-28(26)18-40-27)16-29(37)33-17-20-7-3-4-9-25(20)32/h3-10,13-15,23,26,28H,11-12,16-18H2,1-2H3,(H,33,37)(H2,34,35,39)/t23-,26-,28+/m1/s1				lincs	LSM-11124;	;formula	C31H33ClN4O5
chebi:3014				benfuracarb		Benfuracarb	Aminofuracarb	CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12)C(C)C	ethyl 3-[{[{[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]carbonyl}(methyl)amino]sulfanyl}(1-methylethyl)amino]propanoate	InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3	FYZBOYWSHKHDMT-UHFFFAOYSA-N	N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(1-methylethyl)-beta-alanine, ethyl ester	C20H30N2O5S	410.52868		chebi:23003	chebi:23990		cas	82560-54-1;	;beilstein	8347990;	;kegg	C11073;	;formula	C20H30N2O5S
chebi:70175				Chlorajapolide E, (rel)-		C18H24O7	352.37900	OUJYYGQZMSBQBK-JJPRHFNDSA-N	InChI=1S/C18H24O7/c1-8(20)24-7-11-9-4-12(9)17(2)13(11)5-14-10(6-19)15(21)25-18(14,23-3)16(17)22/h9,11-13,16,19,22H,4-7H2,1-3H3/t9-,11-,12-,13+,16+,17+,18-/m1/s1	rel-(1alpha,3alpha,4beta,9beta)-8beta-methoxy-9alpha-hydroxy-15-acetyl-1H-lindan-4,7(11)-dien-12,8alpha-olide	[H][C@]12C[C@@]1([H])[C@]1(C)[C@H](O)[C@]3(OC)OC(=O)C(CO)=C3C[C@@]1([H])[C@@H]2COC(C)=O		chebi:37668		pmid	21142110;	;formula	C18H24O7
chebi:124023				1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		572.712	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F	C31H45FN4O5	InChI=1S/C31H45FN4O5/c1-21-18-36(22(2)20-37)30(38)27-17-26(34(4)5)14-15-28(27)41-23(3)9-7-8-16-40-29(21)19-35(6)31(39)33-25-12-10-24(32)11-13-25/h10-15,17,21-23,29,37H,7-9,16,18-20H2,1-6H3,(H,33,39)/t21-,22+,23-,29+/m0/s1	AGSKCAQZMPMVIM-LQZKXZFMSA-N		chebi:24995		lincs	LSM-35465;	;formula	C31H45FN4O5
chebi:69159				pouogenin E		C32H50O7	OAMZYQFNMGCDQI-GJBZLVSMSA-N	InChI=1S/C32H50O7/c1-20(11-13-25-29(4,5)28(37)15-17-32(25,9)39-22(3)33)10-12-23(34)18-21(2)24(35)19-26-30(6,7)27(36)14-16-31(26,8)38/h10,14,16,18,23,25-26,28,34,37-38H,11-13,15,17,19H2,1-9H3/b20-10+,21-18+/t23-,25+,26+,28+,31+,32+/m1/s1	CC(=O)O[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC\\C(C)=C\\C[C@@H](O)\\C=C(/C)C(=O)C[C@@H]1[C@@](C)(O)C=CC(=O)C1(C)C	546.73520				pmid	22148280;	;formula	C32H50O7
chebi:90321				3-(p-nitrophenyl)propanoic acid		VZOPVJNBOQOLPN-UHFFFAOYSA-N	195.172	beta-(p-nitrophenyl)propionic acid	C9H9NO4	beta-(p-nitrophenyl)propanoic acid	3-(4-nitrophenyl)propanoic acid	beta-(4-nitrophenyl)propionic acid	C(=O)(O)CCC1=CC=C(C=C1)[N+]([O-])=O	3-(p-nitrophenyl)propionic acid	3-(4-nitrophenyl)propionic acid	InChI=1S/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)	beta-(4-nitrophenyl)propanoic acid		chebi:25384		cas	16642-79-8;	;formula	C9H9NO4
chebi:86978				(3R,4R)-A2-58-06		Cc1nc(CC[C@H]2OC(=O)[C@@H]2CCCCCCCC=C)cs1	QPEJTGSPTXRHOD-IAGOWNOFSA-N	C18H27NO2S	(3R,4R)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(non-8-en-1-yl)oxetan-2-one	321.47700	InChI=1S/C18H27NO2S/c1-3-4-5-6-7-8-9-10-16-17(21-18(16)20)12-11-15-13-22-14(2)19-15/h3,13,16-17H,1,4-12H2,2H3/t16-,17-/m1/s1		chebi:86972		formula	C18H27NO2S
chebi:6959				Mivacurium chloride		C58H80N2O14.2Cl	Mivacurium chloride	Mivacron				cas	106861-44-3;	;kegg	D00763;	;formula	C58H80N2O14.2Cl
chebi:119666				(2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		PFFBWYBXOPTHIK-LLGFUMIMSA-N	399.527	C23H33N3O3	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C23H33N3O3/c1-16-14-26(17(2)15-27)23(28)20-11-19(10-9-18-7-5-4-6-8-18)12-25-22(20)29-21(16)13-24-3/h11-12,16-18,21,24,27H,4-8,13-15H2,1-3H3/t16-,17+,21-/m1/s1		chebi:35618		lincs	LSM-31112;	;formula	C23H33N3O3
chebi:37724				keto-L-fructose		180.15588	keto-L-fructose	BJHIKXHVCXFQLS-FUTKDDECSA-N	C6H12O6	InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m0/s1	OC[C@H](O)[C@H](O)[C@@H](O)C(=O)CO		chebi:28120	chebi:37723		beilstein	1724560;	;formula	C6H12O6
chebi:106750				1-(3,5-dimethyl-4-isoxazolyl)-3-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CNC	C28H43N5O6	InChI=1S/C28H43N5O6/c1-17-15-33(18(2)16-34)27(35)23-13-22(30-28(36)31-26-20(4)32-39-21(26)5)10-11-24(23)38-19(3)9-7-8-12-37-25(17)14-29-6/h10-11,13,17-19,25,29,34H,7-9,12,14-16H2,1-6H3,(H2,30,31,36)/t17-,18-,19+,25-/m1/s1	OIOMLIQJBPNRTR-UHYQSWOWSA-N	545.672		chebi:24995		lincs	LSM-18105;	;formula	C28H43N5O6
chebi:128576				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		COIGCJCCSTWSLX-XFAGBWLFSA-N	575.584	C27H32F3N7O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	InChI=1S/C27H32F3N7O4/c1-17-11-37(18(2)15-38)26(40)22-10-21(32-25(39)14-36-16-31-33-34-36)8-9-23(22)41-24(17)13-35(3)12-19-4-6-20(7-5-19)27(28,29)30/h4-10,16-18,24,38H,11-15H2,1-3H3,(H,32,39)/t17-,18-,24-/m0/s1				lincs	LSM-40130;	;formula	C27H32F3N7O4
chebi:106648				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(5-pyrimidinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C25H35N5O4/c1-6-24(31)28-20-7-8-21-22(9-20)34-15-18(3)30(13-19-10-26-16-27-11-19)12-17(2)23(33-5)14-29(4)25(21)32/h7-11,16-18,23H,6,12-15H2,1-5H3,(H,28,31)/t17-,18-,23-/m1/s1	469.577	GKKKBEGITMWCFG-PMAPCBKXSA-N	C25H35N5O4	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CC3=CN=CN=C3)C)OC)C		chebi:24995		lincs	LSM-18006;	;formula	C25H35N5O4
chebi:82084				prothiocarb		S-ethyl (3-dimethylaminopropyl)thiocarbamate	190.30600	C8H18N2OS	S-ethyl N-[3-(dimethylamino)propyl]carbamothioate	N-(3-dimethylaminopropyl)thiocarbamic acid S-ethyl ester	CCSC(=O)NCCCN(C)C	InChI=1S/C8H18N2OS/c1-4-12-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11)	S-ethyl [3-(dimethylamino)propyl]carbamothioate	YRRBXJLFCBCKNW-UHFFFAOYSA-N				pesticides	prothiocarb;	;kegg	C18943;	;formula	C8H18N2OS;	;cas	19622-08-3;	;agr	IND89017651;	;pmid	1063650;	;reaxys	2078612
chebi:80406				2,3-Dihydroxy-2'-carboxybiphenyl		InChI=1S/C13H10O4/c14-11-7-3-6-9(12(11)15)8-4-1-2-5-10(8)13(16)17/h1-7,14-15H,(H,16,17)	OC(=O)c1ccccc1-c1cccc(O)c1O	ZEPICJFODWLEJX-UHFFFAOYSA-N	230.21610	C13H10O4				kegg	C16263;	;formula	C13H10O4
chebi:37031				meso-2,2'-iminodipropanoate		(2R,2'S)-2,2'-iminodipropanoate	FIOHTMQGSFVHEZ-ZXZARUISSA-L	159.14000	C[C@@H](N[C@@H](C)C([O-])=O)C([O-])=O	meso-2,2'-iminodipropanoate	C6H9NO4	(2R,2'S)-2,2'-azanediyldipropanoate	InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-2/t3-,4+		chebi:17560		formula	C6H9NO4
chebi:42452				formycin A		267.24152	C10H13N5O4	KBHMEHLJSZMEMI-KSYZLYKTSA-N	(1S)-1-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-ribitol	FORMYCIN	Nc1ncnc2c(n[nH]c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Formycin	InChI=1S/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/t3-,7-,8-,9+/m1/s1				cas	6742-12-7;	;beilstein	624229;	;pdbechem	FMC;	;formula	C10H13N5O4
chebi:100563				LSM-11937		C32H38N2O4	InChI=1S/C32H38N2O4/c1-22-18-34(23(2)20-35)32(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-38-30(22)19-33(4)31(36)24(3)25-12-6-5-7-13-25/h5-17,22-24,30,35H,18-21H2,1-4H3/t22-,23+,24+,30+/m0/s1	VTQGPDBOURHJNB-QXFFIUSXSA-N	514.656	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@H](C)C4=CC=CC=C4)[C@H](C)CO		chebi:22160		lincs	LSM-11937;	;formula	C32H38N2O4
chebi:111282				LSM-22738		C25H23N3O3	413.469	COC1=CC=C(C=C1)C2C3=C(C4=CC=CC=C4C=C3)OC5=C2C(=N)N(C=N5)CCCO	KFTGCKODHJNYBX-UHFFFAOYSA-N	InChI=1S/C25H23N3O3/c1-30-18-10-7-17(8-11-18)21-20-12-9-16-5-2-3-6-19(16)23(20)31-25-22(21)24(26)28(15-27-25)13-4-14-29/h2-3,5-12,15,21,26,29H,4,13-14H2,1H3				lincs	LSM-22738;	;formula	C25H23N3O3
chebi:100497				LSM-11871		DPJGOJUVSBIVRD-ZDEZRRDYSA-N	497.589	C29H31N5O3	C1CC=C(C1)C2=CC=C3[C@H]4[C@H]([C@@H]([C@H](N4CC5=CN=CC=C5)CN3C2=O)CO)C(=O)NCC6=CC=CC=N6	InChI=1S/C29H31N5O3/c35-18-23-25-17-34-24(11-10-22(29(34)37)20-7-1-2-8-20)27(33(25)16-19-6-5-12-30-14-19)26(23)28(36)32-15-21-9-3-4-13-31-21/h3-7,9-14,23,25-27,35H,1-2,8,15-18H2,(H,32,36)/t23-,25-,26+,27+/m1/s1		chebi:46770		lincs	LSM-11871;	;formula	C29H31N5O3
chebi:28575		chebi:6226	chebi:21303		L-glutamate methyl ester		glutamic acid alpha-methyl ester	L-glutamate methylester	C6H11NO4	SEWIYICDCVPBEW-BYPYZUCNSA-N	L-glutamic acid 1-methyl ester	glutamic acid methyl ester	Glu(alpha-OMe)-OH	COC(=O)[C@@H](N)CCC(O)=O	H-Glu-OMe	161.15580	(4S)-4-amino-5-methoxy-5-oxopentanoic acid	InChI=1S/C6H11NO4/c1-11-6(10)4(7)2-3-5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-/m0/s1		chebi:21313	chebi:36244	chebi:25248		kegg	C05016;	;reaxys	1707273;	;formula	C6H11NO4
chebi:68094				kopsinine		IYLRRIUNGGQRTN-NWRWZVFGSA-N	338.44330	Aspidofractinine-3-carboxylic acid, methyl ester,(2alpha,3beta,5alpha)-	InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15-,18-,19+,20+,21+/m0/s1	[H][C@]12N3CCC[C@]11CC[C@@]4(Nc5ccccc5[C@]24CC3)[C@@H](C1)C(=O)OC	C21H26N2O2	2,21-cycloaspidospermidine-3-carboxylic acid, methyl ester, (3beta,5alpha,12beta,19alpha)-				cas	559-51-3;	;pmid	21428274;	;formula	C21H26N2O2
chebi:93419				3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl]aniline		453.535	GMHIOMMKSMSRLY-UHFFFAOYSA-N	InChI=1S/C19H23N3O6S2/c20-15-3-1-4-16(13-15)29(23,24)21-7-2-8-22(10-9-21)30(25,26)17-5-6-18-19(14-17)28-12-11-27-18/h1,3-6,13-14H,2,7-12,20H2	C19H23N3O6S2	C1CN(CCN(C1)S(=O)(=O)C2=CC=CC(=C2)N)S(=O)(=O)C3=CC4=C(C=C3)OCCO4		chebi:35358		lincs	LSM-3813;	;formula	C19H23N3O6S2
chebi:87766				2-(D-glucosyloxy)benzoic acid		C13H16O8	TZPBMNKOLMSJPF-TWEVDUBQSA-N	salicylic acid glucopyranoside	300.262	salicylic acid glucoside	InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13?/m1/s1	2-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid	O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC=2C(=CC=CC2)C(O)=O)CO	O-glucosylsalicylic acid	2-(D-glucopyranosyloxy)benzoic acid		chebi:22723	chebi:35436		reaxys	27062329;	;formula	C13H16O8
chebi:28355		chebi:22238	chebi:2473		adenosine 2',5'-bisphosphate		adenosine 2',5'-bisphosphate	C10H15N5O10P2	Adenosine 2',5'-bisphosphate		chebi:22251		cas	3805-37-6;	;kegg	C03850;	;formula	C10H15N5O10P2
chebi:102346				3-(4-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S,3R)-3-methoxy-2-methyl-4-[methyl-[[4-(2-pyridinyl)phenyl]methyl]amino]butyl]urea		InChI=1S/C29H37FN4O3/c1-21(17-34(22(2)20-35)29(36)32-26-14-12-25(30)13-15-26)28(37-4)19-33(3)18-23-8-10-24(11-9-23)27-7-5-6-16-31-27/h5-16,21-22,28,35H,17-20H2,1-4H3,(H,32,36)/t21-,22-,28-/m0/s1	508.629	C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)CC2=CC=C(C=C2)C3=CC=CC=N3)OC	C29H37FN4O3	XSSRKRLNCLGOQF-VPYPWEPUSA-N				lincs	LSM-13698;	;formula	C29H37FN4O3
chebi:100485				LSM-11859		487.591	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=CC=NC=C4)[C@H](C)CO	C29H33N3O4	VHVNEVJWYRMESY-ISCCLHIJSA-N	InChI=1S/C29H33N3O4/c1-20-16-32(21(2)18-33)29(35)26-11-7-6-10-25(26)24-9-5-4-8-23(24)19-36-27(20)17-31(3)28(34)22-12-14-30-15-13-22/h4-15,20-21,27,33H,16-19H2,1-3H3/t20-,21+,27-/m0/s1		chebi:25529		lincs	LSM-11859;	;formula	C29H33N3O4
chebi:71700				phosphatidylethanolamine 28:3		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	PE 28:3	C33H60NO8P	phosphatidylethanolamine(28:3)	PE(28:3)		chebi:64612		formula	C33H60NO8P
chebi:28813		chebi:9158	chebi:26683		sinapyl alcohol		InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3	210.22650	Sinapoyl alcohol	C11H14O4	4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenol	LZFOPEXOUVTGJS-UHFFFAOYSA-N	Sinapyl alcohol	COc1cc(C=CCO)cc(OC)c1O	Sinapic alcohol		chebi:15734	chebi:51681		cas	537-33-7;	;kegg	C02325;	;formula	C11H14O4;	;beilstein	3084125;	;reaxys	3084125;	;pmid	23398235	24667164	22794913
chebi:112136				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		469.531	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C	WNEJENAGGFCDCH-NXHTTZLHSA-N	InChI=1S/C25H31N3O6/c1-15-11-26-16(2)13-32-20-8-6-18(10-19(20)25(30)28(3)12-23(15)31-4)27-24(29)17-5-7-21-22(9-17)34-14-33-21/h5-10,15-16,23,26H,11-14H2,1-4H3,(H,27,29)/t15-,16+,23+/m0/s1	C25H31N3O6		chebi:24995		lincs	LSM-23548;	;formula	C25H31N3O6
chebi:61033				fondaparinux		KANJSNBRCNMZMV-ABRZTLGGSA-N	1508.26300	CO[C@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS(O)(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS(O)(=O)=O)[C@H]3NS(O)(=O)=O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O)[C@H]1NS(O)(=O)=O	C31H53N3O49S8	Natural heparin pentasaccharide	InChI=1S/C31H53N3O49S8/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-/m1/s1	methyl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-alpha-L-idopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside		chebi:37909		cas	104993-28-4;	;reaxys	9381701;	;formula	C31H53N3O49S8
chebi:71019				omacetaxine mepesuccinate		omacetaxine mepesuccinate	InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1	CGX-635	Synribo	mepesuccinato de omacetaxina	mepesuccinate d'omacetaxine	[H][C@@]12[C@H](OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@@]11CCCN1CCc1cc3OCOc3cc21	C29H39NO9	(2'R,3S,4S,5R)-(-)-homoharringtonine	545.62130	HYFHYPWGAURHIV-JFIAXGOJSA-N	omacetaxini mepesuccinas	(-)-homoharringtonine	Homoharringtonine		chebi:47985	chebi:38481	chebi:26878		wikipedia	Omacetaxine_mepesuccinate;	;cas	26833-87-4;	;pdbechem	HMT;	;kegg	D08956;	;formula	C29H39NO9;	;beilstein	5687925;	;patent	WO2007089878	US2010240887;	;pmid	21418889	21152934	22054289	21509439	21258877	22075327	22967374	22714632	23109844	22917222	21845438	23053254	21916787	21294709	22896000	22580751	23059828	21468038	22898909	22289991	20971952	23456623	21415308	22040954	23086639	22391162;	;lincs	LSM-3716;	;reaxys	5687925
chebi:75682				dT21		5'-d(TTTTTTTTTTTTTTTTTTTTT)-3'	single-stranded dT21	docosathymidylate	InChI=1S/C210H274N42O145P20/c1-85-43-232(190(276)211-169(85)255)148-22-106(254)128(358-148)65-337-398(297,298)379-108-24-150(234-45-87(3)171(257)213-192(234)278)360-130(108)67-339-400(301,302)381-110-26-152(236-47-89(5)173(259)215-194(236)280)362-132(110)69-341-402(305,306)383-112-28-154(238-49-91(7)175(261)217-196(238)282)364-134(112)71-343-404(309,310)385-114-30-156(240-51-93(9)177(263)219-198(240)284)366-136(114)73-345-406(313,314)387-116-32-158(242-53-95(11)179(265)221-200(242)286)368-138(116)75-347-408(317,318)389-118-34-160(244-55-97(13)181(267)223-202(244)288)370-140(118)77-349-410(321,322)391-120-36-162(246-57-99(15)183(269)225-204(246)290)372-142(120)79-351-412(325,326)393-122-38-164(248-59-101(17)185(271)227-206(248)292)374-144(122)81-353-414(329,330)395-124-40-166(250-61-103(19)187(273)229-208(250)294)376-146(124)83-355-416(333,334)397-126-42-168(252-63-105(21)189(275)231-210(252)296)377-147(126)84-356-417(335,336)396-125-41-167(251-62-104(20)188(274)230-209(251)295)375-145(125)82-354-415(331,332)394-123-39-165(249-60-102(18)186(272)228-207(249)293)373-143(123)80-352-413(327,328)392-121-37-163(247-58-100(16)184(270)226-205(247)291)371-141(121)78-350-411(323,324)390-119-35-161(245-56-98(14)182(268)224-203(245)289)369-139(119)76-348-409(319,320)388-117-33-159(243-54-96(12)180(266)222-201(243)287)367-137(117)74-346-407(315,316)386-115-31-157(241-52-94(10)178(264)220-199(241)285)365-135(115)72-344-405(311,312)384-113-29-155(239-50-92(8)176(262)218-197(239)283)363-133(113)70-342-403(307,308)382-111-27-153(237-48-90(6)174(260)216-195(237)281)361-131(111)68-340-401(303,304)380-109-25-151(235-46-88(4)172(258)214-193(235)279)359-129(109)66-338-399(299,300)378-107-23-149(357-127(107)64-253)233-44-86(2)170(256)212-191(233)277/h43-63,106-168,253-254H,22-42,64-84H2,1-21H3,(H,297,298)(H,299,300)(H,301,302)(H,303,304)(H,305,306)(H,307,308)(H,309,310)(H,311,312)(H,313,314)(H,315,316)(H,317,318)(H,319,320)(H,321,322)(H,323,324)(H,325,326)(H,327,328)(H,329,330)(H,331,332)(H,333,334)(H,335,336)(H,211,255,276)(H,212,256,277)(H,213,257,278)(H,214,258,279)(H,215,259,280)(H,216,260,281)(H,217,261,282)(H,218,262,283)(H,219,263,284)(H,220,264,285)(H,221,265,286)(H,222,266,287)(H,223,267,288)(H,224,268,289)(H,225,269,290)(H,226,270,291)(H,227,271,292)(H,228,272,293)(H,229,273,294)(H,230,274,295)(H,231,275,296)/t106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+/m0/s1	5'-d(*tp*tp*tp*tp*tp*tp*tp*tp*tp*tp*tp*tp*tp*tp*tp*tp*tp*tp*tp*tp*t)-3'	d(Tp)20T	TpTpTpTpTpTpTpTpTpTpTpTpTpTpTpTpTpTpTpTpT	FLERCKPRZHAVMO-MBGKKEOQSA-N	T21	DNA T21	5'-TTTTTTTTTTTTTTTTTTTTT-3'	C210H274N42O145P20	6326.09220	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O	5'-T21-3'	p(dT)21	d(T)21				pmid	8634294;	;formula	C210H274N42O145P20
chebi:36822				1,1'-bi(cyclopentylidene)		136.23404	1,1'-bi(cyclopentylidene)	AFQHVWWURXWNGD-UHFFFAOYSA-N	C1CCC(C1)=C1CCCC1	InChI=1S/C10H16/c1-2-6-9(5-1)10-7-3-4-8-10/h1-8H2	C10H16	Delta(1,1')-bicyclopentylidene				beilstein	2071840;	;gmelin	486516;	;formula	C10H16
chebi:76792				5-(hydroxymethyl)cytosine		141.12800	InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)	RYVNIFSIEDRLSJ-UHFFFAOYSA-N	C5H7N3O2	4-Amino-5-(hydroxymethyl)-2(1H)-pyrimidinone	Nc1nc(=O)[nH]cc1CO	4-amino-5-(hydroxymethyl)pyrimidin-2(1H)-one	5-hydroxymethylcytosine		chebi:33857		wikipedia	5-Hydroxymethylcytosine;	;formula	C5H7N3O2;	;cas	1123-95-1;	;metacyc	CPD-15531;	;pmid	24390216	24315686	21778364	24295785	24162993	19372391	21151123	24162071	26753520	24400731	27001475	26715454	26851753;	;reaxys	125478
chebi:62819				[4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNAc-(1->]n		K5	[4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->]n	(GlcNAc-GlcA)n	(C14H21NO11)n	poly[(1->4)-(beta-D-glucopyranosyluronic acid)-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl]				pmid	16860191	15658847;	;formula	(C14H21NO11)n
chebi:66792				1,5,6-trihydroxy-6',6'-dimethyl-2H-pyrano(2',3':3,4)-2-(3-methylbut-2-enyl)xanthone		6,10,11-trihydroxy-3,3-dimethyl-5-(3-methylbut-2-en-1-yl)-3H,7H-pyrano[2,3-c]xanthen-7-one	C23H22O6	NMZYXFLWKXLXAQ-UHFFFAOYSA-N	394.41720	InChI=1S/C23H22O6/c1-11(2)5-6-12-17(25)16-18(26)13-7-8-15(24)19(27)22(13)28-21(16)14-9-10-23(3,4)29-20(12)14/h5,7-10,24-25,27H,6H2,1-4H3	CC(C)=CCc1c(O)c2c(oc3c(O)c(O)ccc3c2=O)c2C=CC(C)(C)Oc12		chebi:71238		pmid	17541202;	;formula	C23H22O6;	;reaxys	9814261
chebi:28084		chebi:19970	chebi:1462		3-(carbamoyloxymethyl)cephalosporin		3-Carbamoyloxymethylcephem	3-(carbamoyloxymethyl)cephalosporins		chebi:23066		kegg	C03674
chebi:118362				N-cyclohexyl-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		395.494	C1CCC(CC1)NC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3	C20H33N3O5	InChI=1S/C20H33N3O5/c24-14-18-17(22-20(26)13-23-8-10-27-11-9-23)7-6-16(28-18)12-19(25)21-15-4-2-1-3-5-15/h6-7,15-18,24H,1-5,8-14H2,(H,21,25)(H,22,26)/t16-,17-,18-/m0/s1	DQIDKWUHVOLFRC-BZSNNMDCSA-N		chebi:22475		lincs	LSM-29811;	;formula	C20H33N3O5
chebi:62004				lipid A-core(10-)		InChI=1S/C162H292N2O89P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-108(184)229-90(66-60-54-48-42-35-29-23-17-11-5)72-110(186)237-142-112(164-106(182)71-89(65-59-53-47-41-34-28-22-16-10-4)228-107(183)67-61-55-49-43-36-30-24-18-12-6)149(224-84-102-117(191)141(236-109(185)70-88(173)64-58-52-46-40-33-27-21-15-9-3)111(150(232-102)253-257(220,221)222)163-105(181)69-87(172)63-57-51-45-39-32-26-20-14-8-2)235-104(140(142)250-254(211,212)213)86-227-161(159(207)208)74-98(247-162(160(209)210)73-91(174)113(187)135(248-162)94(177)77-167)139(138(249-161)96(179)79-169)242-156-131(205)144(147(251-255(214,215)216)136(240-156)95(178)78-168)245-157-132(206)145(148(252-256(217,218)219)137(241-157)97(180)82-223-152-127(201)121(195)124(198)133(238-152)92(175)75-165)244-155-130(204)143(118(192)103(234-155)85-225-151-126(200)119(193)114(188)99(80-170)230-151)243-158-146(123(197)115(189)100(81-171)231-158)246-154-129(203)120(194)116(190)101(233-154)83-226-153-128(202)122(196)125(199)134(239-153)93(176)76-166/h87-104,111-158,165-180,187-206H,7-86H2,1-6H3,(H,163,181)(H,164,182)(H,207,208)(H,209,210)(H2,211,212,213)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)/p-10/t87-,88-,89-,90-,91-,92+,93+,94-,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114+,115-,116-,117-,118-,119+,120+,121+,122+,123+,124+,125+,126-,127+,128+,129-,130-,131+,132+,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143+,144-,145-,146-,147-,148-,149-,150-,151+,152+,153+,154-,155-,156-,157-,158-,161-,162-/m1/s1	C162H282N2O89P4	3805.834	lipid A-core	CEMLXOTXCUORFY-GRKFJNPXSA-D	[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O[C@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@H]4O)CO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6OP([O-])(=O)[O-])[C@H](CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)[C@H](CO)O)O)O)O)O)O[C@@H]8[C@@H]([C@H](O[C@@H]([C@H]8OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]9[C@@H](C[C@](O[C@@]9([C@@H](CO)O)[H])(OC[C@@H]%10[C@@H](OP(=O)([O-])[O-])[C@H](OC(C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]%11[C@H]([C@@H]([C@H]([C@H](O%11)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O%10)C([O-])=O)O[C@]%12(C([O-])=O)C[C@@H](O)[C@H]([C@](O%12)([C@H](O)CO)[H])O)O)O)O		chebi:60086		metacyc	CPD0-939;	;formula	C162H282N2O89P4
chebi:84921				7-hydroxylaurate		C12H23O3	InChI=1S/C12H24O3/c1-2-3-5-8-11(13)9-6-4-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1	BNWKMHUFFKDAMV-UHFFFAOYSA-M	7-hydroxydodecanoate	CCCCCC(O)CCCCCC([O-])=O	215.30980		chebi:59558	chebi:59835		pmid	17496121;	;formula	C12H23O3;	;metacyc	CPD-17637
chebi:117509				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C25H29N3O5	InChI=1S/C25H29N3O5/c29-14-22-25-20(11-18(32-22)12-23(30)27-13-17-3-1-2-8-26-17)19-10-16(6-7-21(19)33-25)28-24(31)9-15-4-5-15/h1-3,6-8,10,15,18,20,22,25,29H,4-5,9,11-14H2,(H,27,30)(H,28,31)/t18-,20-,22-,25+/m1/s1	451.516	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=N5	XVGJFJFVLUTQTK-HWZPKBPFSA-N				lincs	LSM-28958;	;formula	C25H29N3O5
chebi:32868				D-prolinium		InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m1/s1	116.13840	(2R)-2-carboxypyrrolidinium	D-proline cation	C5H10NO2	D-prolinium	ONIBWKKTOPOVIA-SCSAIBSYSA-O	OC(=O)[C@H]1CCC[NH2+]1		chebi:32872		gmelin	363492;	;formula	C5H10NO2
chebi:46274				(Z)-octadec-11-enyl acetate		(Z)-OCTADEC-11-ENYL ACETATE	CCCCCC\\C=C/CCCCCCCCCCOC(C)=O	C20H38O2	11-cis-vaccenyl acetate	310.51452	QSZKEDWVAOAFQY-HJWRWDBZSA-N	InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h8-9H,3-7,10-19H2,1-2H3/b9-8-	(11Z)-octadec-11-en-1-yl acetate	cVA		chebi:47622		beilstein	1912176;	;pdbechem	VA;	;formula	C20H38O2
chebi:49789		chebi:49788	chebi:30688		osmium(4+)		Os(4+)	Osmium, ion(4+)	190.23000	Os	osmium(IV) cation	osmium(4+) ion	InChI=1S/Os/q+4	OQURWADGXKZUIH-UHFFFAOYSA-N	[Os+4]	osmium(4+)				cas	22542-05-8;	;gmelin	105685;	;formula	Os	190.23000
chebi:127371				LSM-38929		InChI=1S/C28H34N4O4S/c1-21-16-32(22(2)19-33)37(34,35)28-12-11-24(10-9-23-7-5-4-6-8-23)13-26(28)36-27(21)18-31(3)17-25-14-29-20-30-15-25/h4-15,20-22,27,33H,16-19H2,1-3H3/t21-,22+,27+/m0/s1	C28H34N4O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CN=CN=C4)[C@H](C)CO	522.661	UAWGSLKNHZLEPQ-OREGWCPLSA-N				lincs	LSM-38929;	;formula	C28H34N4O4S
chebi:90295				PLX-4720		413.828	YZDJQTHVDDOVHR-UHFFFAOYSA-N	C17H14ClF2N3O3S	PLX 4720	N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide	InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)	C(CC)S(NC1=CC=C(C(=C1F)C(C=2C3=C(N=CC(=C3)Cl)NC2)=O)F)(=O)=O	PLX4720	N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide		chebi:35358	chebi:76224	chebi:38582		pdbechem	324;	;formula	C17H14ClF2N3O3S;	;cas	918505-84-7;	;pmid	21134546	21355020	21088259	24735766	21738740	26456124	26347528	22941213	25544599	22858545	20818433;	;lincs	LSM-1049;	;reaxys	12833018
chebi:53403				poly(menthide) macromolecule		poly(menthide)	polymenthide	poly[(3R,6S)-6-hydroxy-3,7-dimethyloctanoate]	(C10H18O2)n	poly{oxy[(1S,4R)-1-isopropyl-4-methyl-6-oxohexane-1,6-diyl]}				formula	(C10H18O2)n
chebi:109077				5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-methyl-2-sulfanylidene-4-imidazolidinone		C11H9N3O4S	CN1C(=O)C(=CC2=CC(=C(C=C2)O)[N+](=O)[O-])NC1=S	279.273	XQSADVAZOQSCQV-UHFFFAOYSA-N	InChI=1S/C11H9N3O4S/c1-13-10(16)7(12-11(13)19)4-6-2-3-9(15)8(5-6)14(17)18/h2-5,15H,1H3,(H,12,19)				lincs	LSM-20475;	;formula	C11H9N3O4S
chebi:128492				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C34H43N5O6/c1-23-20-39(24(2)22-40)34(43)29-19-28(37-32(41)26-10-14-35-15-11-26)8-9-30(29)45-25(3)7-5-6-18-44-31(23)21-38(4)33(42)27-12-16-36-17-13-27/h8-17,19,23-25,31,40H,5-7,18,20-22H2,1-4H3,(H,37,41)/t23-,24+,25-,31+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	C34H43N5O6	617.736	INBITKGVNBCCNN-TXHDDHBJSA-N		chebi:24995		lincs	LSM-40046;	;formula	C34H43N5O6
chebi:113828				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		AZWNSNCWAAAZSD-ASHZAFPQSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	InChI=1S/C31H39F3N4O5/c1-19-16-38(20(2)18-39)29(41)25-15-24(35-28(40)21-7-5-4-6-8-21)13-14-26(25)43-27(19)17-37(3)30(42)36-23-11-9-22(10-12-23)31(32,33)34/h9-15,19-21,27,39H,4-8,16-18H2,1-3H3,(H,35,40)(H,36,42)/t19-,20+,27+/m0/s1	604.662	C31H39F3N4O5				lincs	LSM-25260;	;formula	C31H39F3N4O5
chebi:116389				3-[(2-pyridinylmethylamino)methylidene]-3,4-dihydro-2H-1-benzopyran-2,4-dione		280.279	C16H12N2O3	InChI=1S/C16H12N2O3/c19-15-12-6-1-2-7-14(12)21-16(20)13(15)10-17-9-11-5-3-4-8-18-11/h1-8,10,17H,9H2	VWTYCDIMSOFKFH-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=O)C(=CNCC3=CC=CC=N3)C(=O)O2				lincs	LSM-27843;	;formula	C16H12N2O3
chebi:4633				Diospyrin		374.344	WRFTYMHHWSAKSK-UHFFFAOYSA-N	C22H14O6	Cc1cc(O)c2C(=O)C=C(C(=O)c2c1)c1c(C)cc2C(=O)C=CC(=O)c2c1O	InChI=1S/C22H14O6/c1-9-5-12-19(16(25)6-9)17(26)8-13(21(12)27)18-10(2)7-11-14(23)3-4-15(24)20(11)22(18)28/h3-8,25,28H,1-2H3	Diospyrin		chebi:132157		cas	28164-57-0;	;kegg	C10332;	;knapsack	C00002816;	;formula	C22H14O6
chebi:91253				GDP-valienol(2-)		SBXHHXUHVHYPDE-WPOGMVEHSA-L	5'-O-{[({[(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]oxy}phosphinato)oxy]phosphinato}guanosine	C17H23N5O15P2	[C@@H]1([C@@H]([C@H]([C@H](C=C1CO)OP(OP(=O)(OC[C@@H]2[C@H]([C@H]([C@H](N3C=4N=C(NC(C4N=C3)=O)N)O2)O)O)[O-])([O-])=O)O)O)O	599.337	GDP-valienol	InChI=1S/C17H25N5O15P2/c18-17-20-14-8(15(29)21-17)19-4-22(14)16-13(28)11(26)7(35-16)3-34-38(30,31)37-39(32,33)36-6-1-5(2-23)9(24)12(27)10(6)25/h1,4,6-7,9-13,16,23-28H,2-3H2,(H,30,31)(H,32,33)(H3,18,20,21,29)/p-2/t6-,7+,9+,10-,11+,12-,13+,16+/m0/s1				pmid	21766819;	;reaxys	21794281;	;formula	C17H23N5O15P2;	;metacyc	CPD-18787
chebi:118743				N-[(3-fluorophenyl)methyl]-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C23H23F4N3O4/c24-16-3-1-2-14(10-16)12-28-21(32)11-18-8-9-19(20(13-31)34-18)30-22(33)29-17-6-4-15(5-7-17)23(25,26)27/h1-10,18-20,31H,11-13H2,(H,28,32)(H2,29,30,33)/t18-,19+,20+/m0/s1	C1=CC(=CC(=C1)F)CNC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	C23H23F4N3O4	ORVKPQZRJOTCIB-XUVXKRRUSA-N	481.441				lincs	LSM-30192;	;formula	C23H23F4N3O4
chebi:122837				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		C28H30N2O7S	538.614	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC5=CC=CC=C5	DXWDIHWCVARGHC-PWKYGKGFSA-N	InChI=1S/C28H30N2O7S/c1-38(33,34)30-19-9-12-25-23(13-19)24-14-22(36-26(17-31)28(24)37-25)15-27(32)29-16-18-7-10-21(11-8-18)35-20-5-3-2-4-6-20/h2-13,22,24,26,28,30-31H,14-17H2,1H3,(H,29,32)/t22-,24+,26+,28-/m1/s1		chebi:35618		lincs	LSM-34280;	;formula	C28H30N2O7S
chebi:31154				9-O-Demethylhomolycorine		9-O-Demethylhomolycorine	C17H19NO4	InChI=1S/C17H19NO4/c1-18-6-5-9-3-4-13-15(16(9)18)10-8-14(21-2)12(19)7-11(10)17(20)22-13/h3,7-8,13,15-16,19H,4-6H2,1-2H3/t13-,15-,16-/m1/s1	VLDOBKJPRUQEEC-FVQBIDKESA-N	COc1cc2[C@H]3[C@@H]4N(C)CCC4=CC[C@H]3OC(=O)c2cc1O	301.338				cas	6879-81-8;	;kegg	C12190;	;knapsack	C00024387	C00024361;	;formula	C17H19NO4
chebi:51299				acene-2,3-dinitrile		acene-2,3-dinitrile	2,3-acene-dinitriles	2,3-dicyanoacenes	acene-2,3-dicarbonitrile	acene-2,3-dinitriles		chebi:51297		formula	
chebi:68460				alpha-D-Abep-(1->3)-alpha-D-Manp2Me-(1->3)-alpha-D-Glcp-(1->4)-beta-D-Glcp		3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-2-O-methyl-alpha-D-mannopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose	alpha-D-abequosyl-(1->3)-2-O-methyl-alpha-D-mannosyl-(1->3)-alpha-D-glucosyl-(1->4)-beta-D-glucose	alpha-D-Abe-(1->3)-alpha-D-Man2Me-(1->3)-alpha-D-Glc-(1->4)-beta-D-Glc	alpha-D-Abe-(1-3)-2-O-methyl-alpha-D-Manp-(1-3)-alpha-D-Glcp-(1-4)-beta-D-Glcp	CO[C@@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@H](O)C[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	C25H44O19	648.60550	InChI=1S/C25H44O19/c1-7-8(29)3-9(30)23(38-7)44-20-14(32)11(5-27)41-25(21(20)37-2)43-19-13(31)10(4-26)40-24(17(19)35)42-18-12(6-28)39-22(36)16(34)15(18)33/h7-36H,3-6H2,1-2H3/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24-,25-/m1/s1	YKPVKBHUJVKKQM-URVTXPQISA-N				pmid	22128847;	;formula	C25H44O19
chebi:71511				cyanin betaine		OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	cyanidin 3,5-di-O-beta-D-glucoside	RDFLLVCQYHQOBU-ZOTFFYTFSA-N	cyanidin 3,5-di-O-beta-D-glucoside betaine	C27H30O16	2-(3,4-dihydroxyphenyl)-3,5-bis(beta-D-glucopyranosyloxy)chromenium-7-olate	InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1	610.51750				pmid	20971893;	;formula	C27H30O16
chebi:58917				(R)-piperazine-2-carboxylic acid zwitterion		130.14510	InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m1/s1	(R)-piperazine-2-carboxylate	[O-]C(=O)[C@H]1CNCC[NH2+]1	C5H10N2O2	(2R)-piperazin-1-ium-2-carboxylate	JSSXHAMIXJGYCS-SCSAIBSYSA-N				formula	C5H10N2O2
chebi:99207				LSM-10586		HTGRXZBGTMWDTQ-GTNJKRJXSA-N	504.594	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@H](C)CO	C30H33FN2O4	InChI=1S/C30H33FN2O4/c1-20-16-33(21(2)18-34)30(36)27-11-7-6-10-26(27)25-9-5-4-8-23(25)19-37-28(20)17-32(3)29(35)22-12-14-24(31)15-13-22/h4-15,20-21,28,34H,16-19H2,1-3H3/t20-,21+,28-/m0/s1				lincs	LSM-10586;	;formula	C30H33FN2O4
chebi:31314				5-butyl-1-cyclohexylbarbituric acid		InChI=1S/C14H22N2O3/c1-2-3-9-11-12(17)15-14(19)16(13(11)18)10-7-5-4-6-8-10/h10-11H,2-9H2,1H3,(H,15,17,19)	5-Butyl-1-cyclohexylbarbituric acid	Bucolome	5-butyl-1-cyclohexylpyrimidine-2,4,6(1H,3H,5H)-trione	DVEQCIBLXRSYPH-UHFFFAOYSA-N	266.33616	C14H22N2O3	CCCCC1C(=O)NC(=O)N(C2CCCCC2)C1=O	5-butyl-1-cyclohexyl-2,4,6(1H,3H,5H)-pyrimidinetrione				cas	841-73-6;	;kegg	D01661;	;formula	C14H22N2O3
chebi:131251				5-chloro-2-methoxy-N,N,4-trimethylbenzenesulfonamide		CC1=CC(=C(C=C1Cl)S(=O)(=O)N(C)C)OC	CYAIIRMCYQHMNT-UHFFFAOYSA-N	InChI=1S/C10H14ClNO3S/c1-7-5-9(15-4)10(6-8(7)11)16(13,14)12(2)3/h5-6H,1-4H3	C10H14ClNO3S	263.742		chebi:35358		lincs	LSM-19892;	;formula	C10H14ClNO3S
chebi:105451				5-[(4-chlorophenyl)-oxomethyl]-4-hydroxy-6-[5-(2-nitrophenyl)-2-furanyl]-4-(trifluoromethyl)-1,3-diazinan-2-one		InChI=1S/C22H15ClF3N3O6/c23-12-7-5-11(6-8-12)19(30)17-18(27-20(31)28-21(17,32)22(24,25)26)16-10-9-15(35-16)13-3-1-2-4-14(13)29(33)34/h1-10,17-18,32H,(H2,27,28,31)	509.820	C1=CC=C(C(=C1)C2=CC=C(O2)C3C(C(NC(=O)N3)(C(F)(F)F)O)C(=O)C4=CC=C(C=C4)Cl)[N+](=O)[O-]	VPRXUYOVNXDRRE-UHFFFAOYSA-N	C22H15ClF3N3O6				lincs	LSM-16814;	;formula	C22H15ClF3N3O6
chebi:107777				N-(4-chlorophenyl)-2-[[4-methyl-5-[4-methyl-2-(5-methyl-3-isoxazolyl)-5-thiazolyl]-1,2,4-triazol-3-yl]thio]acetamide		460.963	C19H17ClN6O2S2	InChI=1S/C19H17ClN6O2S2/c1-10-8-14(25-28-10)18-21-11(2)16(30-18)17-23-24-19(26(17)3)29-9-15(27)22-13-6-4-12(20)5-7-13/h4-8H,9H2,1-3H3,(H,22,27)	QFIMJCJTRRRKAY-UHFFFAOYSA-N	CC1=CC(=NO1)C2=NC(=C(S2)C3=NN=C(N3C)SCC(=O)NC4=CC=C(C=C4)Cl)C		chebi:13248		lincs	LSM-19154;	;formula	C19H17ClN6O2S2
chebi:84321				dapdiamide B zwitterion		InChI=1S/C13H22N4O5/c1-3-7(2)11(13(21)22)17-12(20)8(14)6-16-10(19)5-4-9(15)18/h4-5,7-8,11H,3,6,14H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/b5-4+/t7-,8-,11-/m0/s1	314.33760	(2S,3S)-2-{[(2S)-3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-2-azaniumylpropanoyl]amino}-3-methylpentanoate	WSFQKSIBZODGPB-RWWNVWANSA-N	C13H22N4O5	CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)\\C=C\\C(N)=O)C([O-])=O	dapdiamide B		chebi:60466		pmid	19807062;	;formula	C13H22N4O5;	;metacyc	CPD-17540
chebi:66393				mimosifolenone		258.31230	FLWCMQWIFOAMFR-LXJJZASNSA-N	C16H18O3	InChI=1S/C16H18O3/c1-19-15-12-14(17)8-5-10-16(15,18)11-9-13-6-3-2-4-7-13/h2-9,11,15,18H,10,12H2,1H3/b11-9-/t15-,16-/m1/s1	CO[C@@H]1CC(=O)C=CC[C@@]1(O)\\C=C/c1ccccc1	(5R,6R)-5-hydroxy-6-methoxy-5-[(Z)-2-phenylethenyl]cyclohept-2-en-1-one		chebi:3992	chebi:26878	chebi:51689	chebi:25698		pmid	8991952;	;formula	C16H18O3
chebi:132733				triacylglycerol 58:11		TAG 58:11	C61H96O6	C(C(OC(*)=O)COC(=O)*)OC(=O)*	TAG(58:11)	TG(58:11)	173.101	TG 58:11	triacylglycerol(58:11)		chebi:17855		formula	C61H96O6
chebi:117832				1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C30H44N4O5	540.695	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C	OWRRZEUGKXIWTQ-WYNJNVBPSA-N	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h6-8,12-15,17,21-23,28,35H,9-11,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22+,23-,28+/m0/s1		chebi:24995		lincs	LSM-29281;	;formula	C30H44N4O5
chebi:69650				Lonijaposide L		ONSYQRQUUDJRLS-IRTUFKDUSA-N	C24H29NO11	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\\C=C\\c2ccc[n+](CCC(O)=O)c2)[C@H]1C=C)C([O-])=O	507.48720	InChI=1S/C24H29NO11/c1-2-14-15(6-5-13-4-3-8-25(10-13)9-7-18(27)28)16(22(32)33)12-34-23(14)36-24-21(31)20(30)19(29)17(11-26)35-24/h2-6,8,10,12,14-15,17,19-21,23-24,26,29-31H,1,7,9,11H2,(H-,27,28,32,33)/b6-5+/t14-,15+,17-,19-,20+,21-,23+,24+/m1/s1				pmid	21942812;	;formula	C24H29NO11
chebi:32759				L-tyrosinyl radical		N[C@@H](Cc1ccc([O])cc1)C(O)=O	L-tyrosinyl	BSOLAQMZTBVZLA-QMMMGPOBSA-N	C9H10NO3	L-tyrosine radical	InChI=1S/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1	L-tyrosine(.)	{4-[(2S)-2-amino-2-carboxyethyl]phenyl}oxidanyl	180.18064		chebi:32783		beilstein	2941070;	;formula	C9H10NO3
chebi:132723				sphingomyelin 31:0		C36H75N2O6P	O(CC[N+](C)(C)C)P(OC[C@@H]([C@@H](*)O)NC(*)=O)(=O)[O-]	sphingomyelin(31:0)	SM(31:0)	282.231	SM 31:0		chebi:64583		formula	C36H75N2O6P
chebi:2828				Arnebinone		InChI=1S/C18H22O4/c1-7-18(4)9-8-11(10(2)3)12-13(18)15(20)17(22-6)16(21-5)14(12)19/h7,11H,1-2,8-9H2,3-6H3	COC1=C(OC)C(=O)C2=C(C(CCC2(C)C=C)C(C)=C)C1=O	C18H22O4	OXNJGMNJOVOFOW-UHFFFAOYSA-N	Arnebinone	302.366				cas	87255-09-2;	;kegg	C10302;	;knapsack	C00002795;	;formula	C18H22O4
chebi:76248				4-hydroxy-2,5-dimethylfuran-3-olate		IIGLVVZHSDZGOL-UHFFFAOYSA-M	127.11800	InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h7-8H,1-2H3/p-1	4-hydroxy-2,5-dimethylfuran-3-olate	4-hydroxy-2,5-dimethyl-furan-3(2H)-one	C6H7O3	Cc1oc(C)c([O-])c1O				formula	C6H7O3
chebi:51397		chebi:44536		1,3-dinitrobenzene		1,3-dinitrobenzene	WDCYWAQPCXBPJA-UHFFFAOYSA-N	InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H	meta-Dinitrobenzene	2,4-Dinitrobenzene	m-DNB	[O-][N+](=O)c1cccc(c1)[N+]([O-])=O	C6H4N2O4	1,3-Dinitrobenzol	DINITROPHENYLENE	168.10700	m-Dinitrobenzene		chebi:51396		beilstein	1105654;	;pdbechem	NIN;	;formula	C6H4N2O4;	;cas	99-65-0;	;reaxys	1105654;	;metacyc	13-DINITROBENZENE;	;pmid	12119003	9291486	7744316
chebi:39				(+)-Pimaric acid		C[C@]1(CC[C@H]2C(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(O)=O)=C1)C=C	302.452	(+)-Pimaric acid	C20H30O2	InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20+/m0/s1	Dextropimaric acid	MHVJRKBZMUDEEV-APQLOABGSA-N				cas	127-27-5;	;kegg	C09159;	;knapsack	C00003468;	;formula	C20H30O2
chebi:63194				D-ravidosamine		C8H17NO4	InChI=1S/C8H17NO4/c1-4-6(10)5(9(2)3)7(11)8(12)13-4/h4-8,10-12H,1-3H3/t4-,5+,6+,7-,8+/m1/s1	3,6-dideoxy-3-(dimethylamino)-alpha-D-galactopyranose	191.22490	ravidosamine	C[C@H]1O[C@H](O)[C@H](O)[C@H]([C@H]1O)N(C)C	DIOQKPOBSJVSJS-HNEXDWKRSA-N				pmid	21264378	20140934;	;formula	C8H17NO4
chebi:77498				2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate		C11H15NO5	241.24050	GNXFOGHNGIVQEH-UHFFFAOYSA-N	COc1ccccc1OCC(O)COC(N)=O	2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate	InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)		chebi:23003	chebi:35618	chebi:35681		lincs	LSM-1453;	;formula	C11H15NO5
chebi:84268				nonanal		142.23860	C9H18O	CCCCCCCCC=O	InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3	nonyl aldehyde	nonanoic aldehyde	n-nonaldehyde	nonylaldehyde	nonanal	pelargonaldehyde	GYHFUZHODSMOHU-UHFFFAOYSA-N	nonylic aldehyde	pelargonic aldehyde		chebi:35746		wikipedia	Nonanal;	;hmdb	HMDB59835;	;formula	C9H18O;	;lipid_maps_instance	LMFA06000040;	;cas	124-19-6;	;reaxys	1236701;	;pmid	25466114	25172748	25518943;	;knapsack	C00030828;	;metacyc	CPD-8491
chebi:65372				adxanthromycin B		(10S)-10-{[(9S)-3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl]peroxy}-3-{[4-O-(alpha-D-galactopyranosyl)-alpha-D-galactopyranosyl]oxy}-8-hydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid	978.89740	C48H50O22	[H][C@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H](Oc2cc3c(C(=O)c4c(O)c(C)ccc4[C@@]3(C)OO[C@]3(C)c4ccc(C)c(O)c4C(=O)c4c(C)c(C(O)=O)c(O)cc34)c(C)c2C(O)=O)[C@H](O)[C@H]1O	InChI=1S/C48H50O22/c1-15-7-9-19-31(33(15)52)36(55)27-17(3)29(43(61)62)23(51)11-21(27)47(19,5)69-70-48(6)20-10-8-16(2)34(53)32(20)37(56)28-18(4)30(44(63)64)24(12-22(28)48)65-45-41(60)39(58)42(26(14-50)67-45)68-46-40(59)38(57)35(54)25(13-49)66-46/h7-12,25-26,35,38-42,45-46,49-54,57-60H,13-14H2,1-6H3,(H,61,62)(H,63,64)/t25-,26-,35+,38+,39-,40-,41-,42+,45+,46-,47-,48-/m1/s1	MVIOXXHCLPZAAQ-UMLDZSFSSA-N		chebi:35692	chebi:25702		pmid	10344578;	;formula	C48H50O22
chebi:82849				1,2-dioctanoyl-sn-glycero-3-phospho-(1'-myo-inositol-5'-phosphate)		PIP[5'](8:0/8:0)	LKXJHTKDXMQMDM-DICZBTHZSA-N	666.58650	C25H48O16P2	(2R)-3-[(hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propane-1,2-diyl dioctanoate	InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)21(29)24(23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/t17-,20-,21-,22-,23-,24+,25-/m1/s1	CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC		chebi:16500	chebi:87657		formula	C25H48O16P2
chebi:41794				(S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclopropylmethanediamine)		N[C@@H](NC1CC1)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)[C@H](N)NC1CC1	C24H28N4O	2,5-BIS{[4-(N-CYCLOPROPYLDIAMINOMETHYL)PHENYL]}FURAN	YKBBTHHMEIPZMC-PSWAGMNNSA-N	InChI=1S/C24H28N4O/c25-23(27-19-9-10-19)17-5-1-15(2-6-17)21-13-14-22(29-21)16-3-7-18(8-4-16)24(26)28-20-11-12-20/h1-8,13-14,19-20,23-24,27-28H,9-12,25-26H2/t23-,24+	388.50548	(S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclopropylmethanediamine)		chebi:35412		pdbechem	D19;	;formula	C24H28N4O
chebi:28040		chebi:24242	chebi:5346		gibberellin A29		BKBYHSYZKIAJDA-WWSAFQOPSA-N	Gibberellin A29	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)C[C@@H](O)C[C@@]21OC3=O	3beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid	GA29	(1R,2R,5S,8S,9S,10R,11R,13R)-5,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid	InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16-,17+,18+,19-/m1/s1	348.39030	C19H24O6		chebi:25000	chebi:20858	chebi:38305		kegg	C06096;	;formula	C19H24O6;	;lipid_maps_instance	LMPR0104170036;	;reaxys	6825011;	;knapsack	C00000029;	;pmid	24249351	24232154	24408646
chebi:115080				[5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-3-pyrazolyl]-(4-morpholinyl)methanone		436.720	IRKIHPNDZGZDBJ-UHFFFAOYSA-N	C20H16Cl3N3O2	C1COCCN1C(=O)C2=NN(C(=C2)C3=CC=C(C=C3)Cl)C4=CC(=C(C=C4)Cl)Cl	InChI=1S/C20H16Cl3N3O2/c21-14-3-1-13(2-4-14)19-12-18(20(27)25-7-9-28-10-8-25)24-26(19)15-5-6-16(22)17(23)11-15/h1-6,11-12H,7-10H2				lincs	LSM-26542;	;formula	C20H16Cl3N3O2
chebi:98127				2-[(3S,6aS,8S,10aS)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methylpiperazin-1-yl)ethanone		UZQWVSGPDQQYNK-MYGLTJDJSA-N	C23H34FN3O4	435.533	InChI=1S/C23H34FN3O4/c1-25-7-9-26(10-8-25)23(29)12-20-5-6-21-22(31-20)16-30-15-19(28)14-27(21)13-17-3-2-4-18(24)11-17/h2-4,11,19-22,28H,5-10,12-16H2,1H3/t19-,20-,21-,22+/m0/s1	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3CC4=CC(=CC=C4)F)O				lincs	LSM-9506;	;formula	C23H34FN3O4
chebi:111349				N-(3-cyano-2-thiophenyl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetamide		C15H10N4O3S	326.332	NBPYPVKMRZJRLR-UHFFFAOYSA-N	InChI=1S/C15H10N4O3S/c16-7-11-5-6-23-15(11)18-13(20)8-21-12-3-1-10(2-4-12)14-19-17-9-22-14/h1-6,9H,8H2,(H,18,20)	C1=CC(=CC=C1C2=NN=CO2)OCC(=O)NC3=C(C=CS3)C#N		chebi:35618		lincs	LSM-22805;	;formula	C15H10N4O3S
chebi:121082				1-[(2,4-dichlorophenyl)methyl]-3-phenylthiourea		C1=CC=C(C=C1)NC(=S)NCC2=C(C=C(C=C2)Cl)Cl	C14H12Cl2N2S	311.231	InChI=1S/C14H12Cl2N2S/c15-11-7-6-10(13(16)8-11)9-17-14(19)18-12-4-2-1-3-5-12/h1-8H,9H2,(H2,17,18,19)	UZZSBHPQFNQHIB-UHFFFAOYSA-N				lincs	LSM-32525;	;formula	C14H12Cl2N2S
chebi:123184				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophenesulfonamide		C12H11NO4S2	FUFDOFLEKZHCCC-UHFFFAOYSA-N	InChI=1S/C12H11NO4S2/c14-19(15,12-2-1-7-18-12)13-9-3-4-10-11(8-9)17-6-5-16-10/h1-4,7-8,13H,5-6H2	297.353	C1COC2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3		chebi:35358		lincs	LSM-34626;	;formula	C12H11NO4S2
chebi:114010				N-[[(2S,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide		C22H28BrN3O5S	RBKHQDVGCDKRON-RZQQEMMASA-N	526.445	InChI=1S/C22H28BrN3O5S/c1-14-5-7-18(8-6-14)32(29,30)25(4)12-20-15(2)11-26(16(3)13-27)22(28)19-9-17(23)10-24-21(19)31-20/h5-10,15-16,20,27H,11-13H2,1-4H3/t15-,16+,20+/m0/s1	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)Br)[C@H](C)CO		chebi:35358		lincs	LSM-25442;	;formula	C22H28BrN3O5S
chebi:130728				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C31H41F3N4O5/c1-21-17-38(22(2)20-39)30(41)26-16-25(35-29(40)10-11-37-12-14-42-15-13-37)8-9-27(26)43-28(21)19-36(3)18-23-4-6-24(7-5-23)31(32,33)34/h4-9,16,21-22,28,39H,10-15,17-20H2,1-3H3,(H,35,40)/t21-,22+,28+/m1/s1	C31H41F3N4O5	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	606.677	FBDVMTHRQHSDLA-WENCSYSZSA-N				lincs	LSM-42277;	;formula	C31H41F3N4O5
chebi:118000				N-[2-[(2R,5R,6S)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide		PYWNIQJEFPCHIF-IIDMSEBBSA-N	C20H27N3O6	C1C[C@H]([C@H](O[C@H]1CCNC(=O)C2CC2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	405.446	InChI=1S/C20H27N3O6/c24-10-18-15(5-4-14(29-18)7-8-21-19(25)12-1-2-12)23-20(26)22-13-3-6-16-17(9-13)28-11-27-16/h3,6,9,12,14-15,18,24H,1-2,4-5,7-8,10-11H2,(H,21,25)(H2,22,23,26)/t14-,15-,18-/m1/s1				lincs	LSM-29449;	;formula	C20H27N3O6
chebi:7102				N-(p-Hydroxyphenethyl)actinidine		CKHCFVWFFIHGMT-ZDUSSCGKSA-O	N-(p-Hydroxyphenethyl)actinidine	InChI=1S/C18H21NO/c1-13-3-8-17-14(2)11-19(12-18(13)17)10-9-15-4-6-16(20)7-5-15/h4-7,11-13H,3,8-10H2,1-2H3/p+1/t13-/m0/s1	C[C@H]1CCc2c1c[n+](CCc1ccc(O)cc1)cc2C	268.374	C18H22NO		chebi:32877		cas	15794-92-0;	;kegg	C09984;	;knapsack	C00001979;	;formula	C18H22NO
chebi:128235				LSM-39790		InChI=1S/C23H31N3O5/c1-25-12-10-17-7-9-20(29-3)21(31-17)15-30-19-8-6-16(14-24)13-18(19)23(28)26(2)11-4-5-22(25)27/h6,8,13,17,20-21H,4-5,7,9-12,15H2,1-3H3/t17-,20+,21-/m1/s1	ARXXSDYOSSAWCH-JRGCBEDISA-N	C23H31N3O5	429.510	CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC		chebi:24995		lincs	LSM-39790;	;formula	C23H31N3O5
chebi:8421				ProPAM		C7H10N2O	CN1C=CCC=C1\\C=N\\O	ZWDNKJLSSOTOJV-SOFGYWHQSA-N	InChI=1S/C7H10N2O/c1-9-5-3-2-4-7(9)6-8-10/h3-6,10H,2H2,1H3/b8-6+	138.167	ProPAM				cas	57619-23-5;	;kegg	C11765;	;formula	C7H10N2O
chebi:128668				LSM-40222		CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N(C23CN(C3)C(=O)C4=CC=C(C=C4)F)C(=O)C)CO	408.466	InChI=1S/C24H25FN2O3/c1-3-4-17-5-7-18(8-6-17)22-21(13-28)27(16(2)29)24(22)14-26(15-24)23(30)19-9-11-20(25)12-10-19/h3-12,21-22,28H,13-15H2,1-2H3/t21-,22-/m1/s1	C24H25FN2O3	UMQKOXBCRQKPPG-FGZHOGPDSA-N				lincs	LSM-40222;	;formula	C24H25FN2O3
chebi:39195				trithiane		Trithian	trithiane	C3H6S3				formula	C3H6S3
chebi:115561				4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4-pyrazolylidene]methylamino]-N-(3-methoxy-2-pyrazinyl)benzenesulfonamide		C24H24N6O4S	492.552	YRHFRYOGGFXTKK-UHFFFAOYSA-N	CC1=C(C=C(C=C1)N2C(=O)C(=CNC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CN=C4OC)C(=N2)C)C	InChI=1S/C24H24N6O4S/c1-15-5-8-19(13-16(15)2)30-24(31)21(17(3)28-30)14-27-18-6-9-20(10-7-18)35(32,33)29-22-23(34-4)26-12-11-25-22/h5-14,27H,1-4H3,(H,25,29)		chebi:35358		lincs	LSM-27018;	;formula	C24H24N6O4S
chebi:34168				16alpha,17alpha-dihydroxyprogesterone acetophenide		448.59374	AHBKIEXBQNRDNL-BXXPAUNWSA-N	16alpha,17-(1-phenylethane-1,1-diyldioxy)pregn-4-ene-3,20-dione	C29H36O4	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H]2OC(C)(O[C@@]12C(C)=O)c1ccccc1	16alpha,17alpha-Dihydroxyprogesterone acetophenide	InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28?,29-/m1/s1		chebi:36885	chebi:47909		cas	1179-87-9;	;kegg	C14674;	;reaxys	15468901;	;formula	C29H36O4
chebi:64050				N-desmethylclozapine		312.79700	N-desmethyl clozapine	Demethylclozapine	8-Chloro-11-(1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine	C17H17ClN4	Norclozapine	JNNOSTQEZICQQP-UHFFFAOYSA-N	8-chloro-11-(piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine	InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2	NDMC	Desmethylclozapine	Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CCNCC1				cas	6104-71-8;	;wikipedia	Desmethylclozapine;	;pmid	21917240	21726287	21712711	21134422	21855612	20156258	21835172	20463634	21658379	21912901;	;formula	C17H17ClN4;	;reaxys	762289
chebi:99123				1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3	C28H40N4O4	InChI=1S/C28H40N4O4/c1-19(2)29-28(34)30-23-12-13-25-24(14-23)27(33)31(5)17-26(35-6)20(3)15-32(21(4)18-36-25)16-22-10-8-7-9-11-22/h7-14,19-21,26H,15-18H2,1-6H3,(H2,29,30,34)/t20-,21-,26+/m1/s1	XLOJZIOISXYGBL-YPCDYVTLSA-N	496.643		chebi:24995		lincs	LSM-10502;	;formula	C28H40N4O4
chebi:113845				N-[[(2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		XKGXVARXDYWWSM-WWMYMODYSA-N	InChI=1S/C23H35N5O5S/c1-16-11-28(17(2)14-29)23(30)10-18-9-19(25(3)4)7-8-20(18)33-21(16)12-27(6)34(31,32)22-13-26(5)15-24-22/h7-9,13,15-17,21,29H,10-12,14H2,1-6H3/t16-,17+,21+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO	C23H35N5O5S	493.621		chebi:23665		lincs	LSM-25277;	;formula	C23H35N5O5S
chebi:37177				arsole		arsole	C4H5As				cas	287-77-4;	;formula	C4H5As
chebi:73699				Val-Gly		V-G	CC(C)[C@H](N)C(=O)NCC(O)=O	L-valylglycine	InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1	C7H14N2O3	valylglycine	174.19770	L-Val-Gly	VG	IOUPEELXVYPCPG-LURJTMIESA-N		chebi:46761		hmdb	HMDB29127;	;reaxys	1724726;	;formula	C7H14N2O3
chebi:82771				N(4)-bis(aminopropyl)spermidine(5+)		InChI=1S/C13H34N5/c14-6-1-2-10-18(11-3-7-15,12-4-8-16)13-5-9-17/h1-17H2/q+1/p+4	N,N,N-tris(3-azaniumylpropyl)butane-1,4-diaminium	[NH3+]CCCC[N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+]	C13H38N5	264.47160	FMTAVYOBEGHWPT-UHFFFAOYSA-R	N(4)-bis(aminopropyl)spermidine		chebi:35267		pmid	24610711;	;formula	C13H38N5
chebi:16544		chebi:22113	chebi:9821	chebi:13471		UDP-N-acetyl-D-galactosamine 4,6-bissulfate		uridine 5'-[3-(2-acetamido-2-deoxy-4,6-di-O-sulfo-D-galactopyranosyl) dihydrogen diphosphate]	CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](COS(O)(=O)=O)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	767.48222	InChI=1S/C17H27N3O23P2S2/c1-6(21)18-10-12(24)14(42-47(34,35)36)8(5-38-46(31,32)33)40-16(10)41-45(29,30)43-44(27,28)37-4-7-11(23)13(25)15(39-7)20-3-2-9(22)19-17(20)26/h2-3,7-8,10-16,23-25H,4-5H2,1H3,(H,18,21)(H,27,28)(H,29,30)(H,19,22,26)(H,31,32,33)(H,34,35,36)/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1	C17H27N3O23P2S2	LPADIYKTUSHKJJ-RXKPRGQLSA-N		chebi:37861		formula	C17H27N3O23P2S2
chebi:123371				1-azepanyl-[2-methoxy-4-(methylthio)phenyl]methanone		CCHNNQACJOGRSX-UHFFFAOYSA-N	InChI=1S/C15H21NO2S/c1-18-14-11-12(19-2)7-8-13(14)15(17)16-9-5-3-4-6-10-16/h7-8,11H,3-6,9-10H2,1-2H3	C15H21NO2S	279.399	COC1=C(C=CC(=C1)SC)C(=O)N2CCCCCC2		chebi:29256		lincs	LSM-34813;	;formula	C15H21NO2S
chebi:108352				1-(4-fluorophenyl)-1-cyclopentanecarboxylic acid [2-oxo-2-(4-sulfamoylanilino)ethyl] ester		420.456	NTUAGCMZWBXPNS-UHFFFAOYSA-N	C20H21FN2O5S	InChI=1S/C20H21FN2O5S/c21-15-5-3-14(4-6-15)20(11-1-2-12-20)19(25)28-13-18(24)23-16-7-9-17(10-8-16)29(22,26)27/h3-10H,1-2,11-13H2,(H,23,24)(H2,22,26,27)	C1CCC(C1)(C2=CC=C(C=C2)F)C(=O)OCC(=O)NC3=CC=C(C=C3)S(=O)(=O)N		chebi:35358		lincs	LSM-19728;	;formula	C20H21FN2O5S
chebi:118715				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[3-(4-morpholinyl)propylamino]-2-oxoethyl]-3-oxanyl]cyclopropanecarboxamide		WWDDUWFGCORCPA-GVDBMIGSSA-N	383.483	C1C[C@H]([C@H](O[C@@H]1CC(=O)NCCCN2CCOCC2)CO)NC(=O)C3CC3	InChI=1S/C19H33N3O5/c23-13-17-16(21-19(25)14-2-3-14)5-4-15(27-17)12-18(24)20-6-1-7-22-8-10-26-11-9-22/h14-17,23H,1-13H2,(H,20,24)(H,21,25)/t15-,16+,17+/m0/s1	C19H33N3O5				lincs	LSM-30164;	;formula	C19H33N3O5
chebi:88470				Difucosyllacto-N-hexaose a		O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-delta-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->6)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->2)-O-beta-delta-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)]-O-beta-delta-galactopyranosyl-(1->4)- D-Glucose	InChI=1S/C52H88N2O39/c1-12-39(87-48-23(53-14(3)61)42(29(69)20(9-59)82-48)90-52-44(34(74)28(68)19(8-58)84-52)92-49-36(76)31(71)25(65)13(2)81-49)30(70)22(86-46(12)88-40(17(64)6-56)26(66)16(63)5-55)11-80-47-24(54-15(4)62)43(91-51-38(78)33(73)35(75)45(79)93-51)41(21(10-60)85-47)89-50-37(77)32(72)27(67)18(7-57)83-50/h5,12-13,16-52,56-60,63-79H,6-11H2,1-4H3,(H,53,61)(H,54,62)/t12-,13+,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,34+,35+,36+,37-,38+,39-,40?,41-,42?,43-,44-,45-,46+,47-,48+,49-,50-,51-,52+/m1/s1	OAXMVFUPLMUHGJ-JUZXSSEISA-N	1365.247	C52H88N2O39	N-[(2R,3R,5S,6R)-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-{[(2R,3R,4R,5R,6S)-2-({[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4-{[(2R,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-hydroxy-5-methyl-6-{[(2R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide	[C@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)CO)OC3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4C)OC([C@@H]([C@@H](O)C=O)O)[C@@H](CO)O)CO[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5NC(=O)C)O[C@@H]6O[C@H]([C@H]([C@H]([C@@H]6O)O)O)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)CO)O)NC(=O)C)C)O	DFLNH a	O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-D-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)]-O-beta-D-galactopyranosyl-(1->4)- D-Glucose				cas	125091-31-8;	;hmdb	HMDB06622;	;pmid	3401331	16289347	7574700	11273599	11787698;	;formula	C52H88N2O39
chebi:75126				(1R,2R)-1-phenyl-2-palmitoylamino-3-morpholino-1-propanol		N-[(1R,2R)-2-hydroxy-1-(4-morpholinylmethyl)-2-phenylethyl]hexadecanamide	N-[(1R,2R)-2-hydroxy-1-(4-morpholinylmethyl)-2-phenylethyl]palmitamide	474.71890	(1R,threo)-1-phenyl-2-palmitoylamino-3-morpholino-1-propanol	C29H50N2O3	InChI=1S/C29H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(32)30-27(25-31-21-23-34-24-22-31)29(33)26-18-15-14-16-19-26/h14-16,18-19,27,29,33H,2-13,17,20-25H2,1H3,(H,30,32)/t27-,29-/m1/s1	(R,R)-1-phenyl-2-palmitoylamino-3-morpholino-1-propanol	(1R,threo)-PPMP	OFBANDBMHLEMFA-XRKRLSELSA-N	N-[(1R,2R)-1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]palmitamide	N-[(1R,2R)-1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]hexadecanamide	(1R,2R)-PPMP	D-threo-PPMP	(R,R)-PPMP	CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c1ccccc1	D-threo-1-phenyl-2-palmitoylamino-3-morpholino-1-propanol	(1R,2R)-3-morpholino-2-palmitoylamino-1-phenylpropan-1-ol	(1R,2R)-2-hexadecanoylamino-3-morpholino-1-phenylpropan-1-ol		chebi:75125		cas	149022-18-4;	;lincs	LSM-6690;	;reaxys	15587489;	;formula	C29H50N2O3;	;pmid	15060432
chebi:76381				dG10		InChI=1S/C100H121N50O58P9/c101-91-121-71-61(81(153)131-91)111-21-141(71)51-1-31(152)42(191-51)12-181-209(163,164)201-33-3-53(143-23-113-63-73(143)123-93(103)133-83(63)155)193-44(33)14-183-211(167,168)203-35-5-55(145-25-115-65-75(145)125-95(105)135-85(65)157)195-46(35)16-185-213(171,172)205-37-7-57(147-27-117-67-77(147)127-97(107)137-87(67)159)197-48(37)18-187-215(175,176)207-39-9-59(149-29-119-69-79(149)129-99(109)139-89(69)161)199-50(39)20-189-217(179,180)208-40-10-60(150-30-120-70-80(150)130-100(110)140-90(70)162)198-49(40)19-188-216(177,178)206-38-8-58(148-28-118-68-78(148)128-98(108)138-88(68)160)196-47(38)17-186-214(173,174)204-36-6-56(146-26-116-66-76(146)126-96(106)136-86(66)158)194-45(36)15-184-212(169,170)202-34-4-54(144-24-114-64-74(144)124-94(104)134-84(64)156)192-43(34)13-182-210(165,166)200-32-2-52(190-41(32)11-151)142-22-112-62-72(142)122-92(102)132-82(62)154/h21-60,151-152H,1-20H2,(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H3,101,121,131,153)(H3,102,122,132,154)(H3,103,123,133,155)(H3,104,124,134,156)(H3,105,125,135,157)(H3,106,126,136,158)(H3,107,127,137,159)(H3,108,128,138,160)(H3,109,129,139,161)(H3,110,130,140,162)/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+/m0/s1	d(G-G-G-G-G-G-G-G-G)	SSJJWVREPZVNBF-DGXVIIAXSA-N	Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(O)(=O)O[C@H]2C[C@@H](O[C@@H]2CO)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)O1	5'-d(GpGpGpGpGpGpGpGpGpG)-3'	GGGGGGGGGG	C100H121N50O58P9	single-stranded dG10	3230.09480	d(GpGpGpGpGpGpGpGpGpG)	(dG)10				pmid	2559771;	;formula	C100H121N50O58P9
chebi:16752		chebi:12163	chebi:2122	chebi:20627		erythro-5-phosphonooxy-L-lysine		NC[C@@H](CC[C@H](N)C(O)=O)OP(O)(O)=O	InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/t4-,5+/m1/s1	(2S,5R)-2,6-diamino-5-(phosphonooxy)hexanoic acid	242.16694	O-Phosphohydroxy-L-lysine	5-Phosphonooxy-L-lysine	C6H15N2O6P	WLPXLNNUXMDSPG-UHNVWZDZSA-N	(5R)-5-phosphonooxy-L-lysine		chebi:83822		kegg	C03366;	;formula	C6H15N2O6P
chebi:100463				2-[(3R,6aR,8R,10aR)-1-[(3,5-dichlorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC(=CC(=C3)Cl)Cl)O)O[C@H]1CC(=O)N4CCC5=CC=CC=C5C4	C27H30Cl2N2O5	533.444	RFSVTUPSJXWLCE-VPBXCIAMSA-N	InChI=1S/C27H30Cl2N2O5/c28-20-9-19(10-21(29)11-20)27(34)31-14-22(32)15-35-16-25-24(31)6-5-23(36-25)12-26(33)30-8-7-17-3-1-2-4-18(17)13-30/h1-4,9-11,22-25,32H,5-8,12-16H2/t22-,23-,24-,25+/m1/s1				lincs	LSM-11837;	;formula	C27H30Cl2N2O5
chebi:103462				4,4,4-trifluoro-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C30H47F3N4O6	InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)36(6)17-26-20(3)16-37(21(4)18-38)28(40)24-15-23(35-27(39)12-13-30(31,32)33)10-11-25(24)43-22(5)9-7-8-14-42-26/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H,34,41)(H,35,39)/t20-,21+,22-,26+/m0/s1	WCMOVSVGEGOMDB-IMIIHFCZSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	616.714		chebi:24995		lincs	LSM-14806;	;formula	C30H47F3N4O6
chebi:68153				(+)-(7''S,8S,8'R,8''S)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol		C31H40O8	540.64450	SXBVVAJDHDRCBF-RIDHQVKPSA-N	InChI=1S/C31H40O8/c1-18(12-21-8-10-24(32)26(14-21)35-4)19(2)13-22-15-28(37-6)31(29(16-22)38-7)39-20(3)30(34)23-9-11-25(33)27(17-23)36-5/h8-11,14-20,30,32-34H,12-13H2,1-7H3/t18-,19+,20-,30+/m0/s1	4-[(1S,2S)-1-hydroxy-2-{4-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2,6-dimethoxyphenoxy}propyl]-2-methoxyphenol	COc1cc(C[C@H](C)[C@H](C)Cc2cc(OC)c(O[C@@H](C)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O		chebi:25235		reaxys	21646985;	;formula	C31H40O8;	;pmid	21627109
chebi:73157				thaliandiol		C30H50O2	(13R,14R,17E)-podioda-8,17,21-trien-3beta,?-diol	(3S,13S,14R)-malabarica-8,17,21-trien-3,?-diol	442.7168	[H][C@@]12C([*])C([*])C3=C(C([*])C([*])[C@]3(C)[C@H](C)CC\\C=C(/C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2(C)C	thalian-diol				pmid	17474751	18356490;	;formula	C30H50O2
chebi:86193				DAPT		InChI=1S/C23H26F2N2O4/c1-14(26-19(28)12-15-10-17(24)13-18(25)11-15)21(29)27-20(16-8-6-5-7-9-16)22(30)31-23(2,3)4/h5-11,13-14,20H,12H2,1-4H3,(H,26,28)(H,27,29)/t14-,20-/m0/s1	gamma-secretase inhibitor IX	C([C@@H](NC(=O)[C@@H](NC(=O)CC1=CC(=CC(=C1)F)F)C)C2=CC=CC=C2)(=O)OC(C)(C)C	tert-butyl (2S)-({N-[(3,5-difluorophenyl)acetyl]-L-alanyl}amino)(phenyl)acetate	DWJXYEABWRJFSP-XOBRGWDASA-N	tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate	C23H26F2N2O4	432.461		chebi:46761	chebi:33308	chebi:38582		pmid	25997279	24751889	24520550	25063285	26607252;	;formula	C23H26F2N2O4;	;reaxys	9588440
chebi:59885				XTP(3-)		xanthosine 5' triphosphate(3-)	5'-OO-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]xanthosine	XTP trianion	O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O	InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/p-3/t3-,5-,6-,9-/m1/s1	C10H12N4O15P3	521.14140	xanthosine 5'-triphosphate(3-)	CAEFEWVYEZABLA-UUOKFMHZSA-K				formula	C10H12N4O15P3
chebi:124592				3-cyclohexyl-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		InChI=1S/C27H43N5O5/c1-17(2)28-26(35)30-22-13-9-12-21-24(22)37-23(18(3)14-32(25(21)34)19(4)16-33)15-31(5)27(36)29-20-10-7-6-8-11-20/h9,12-13,17-20,23,33H,6-8,10-11,14-16H2,1-5H3,(H,29,36)(H2,28,30,35)/t18-,19+,23-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	MOXJBOSJTSRSCY-SELNLUPBSA-N	C27H43N5O5	517.662		chebi:35618		lincs	LSM-36034;	;formula	C27H43N5O5
chebi:71563				all-cis-8,11,14,17-icosatetraenoate		omega-3-arachidonate	C20H31O2	InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-	(8Z,11Z,14Z,17Z)-eicosa-8,11,14,17-tetraenoate	HQPCSDADVLFHHO-LTKCOYKYSA-M	(Z,Z,Z,Z)-icosa-8,11,14,17-tetraenoate	all-Z-8,11,14,17-eicosatetraenoate	(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	(Z,Z,Z,Z)-eicosa-8,11,14,17-tetraenoate	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC([O-])=O	(8Z,11Z,14Z,17Z)-icosatetraenoate	all-cis-8,11,14,17-eicosatetraenoate	(8Z,11Z,14Z,17Z)-eicosatetraenoate	303.45890	all-Z-8,11,14,17-icosatetraenoate		chebi:76567	chebi:59203	chebi:57560		hmdb	HMDB02177;	;metacyc	CPD-8121;	;formula	C20H31O2
chebi:100113				LSM-11492		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@H](C)CO	C27H34N4O5S	JSYMGQYFJZOBEJ-UMEGOILYSA-N	526.650	InChI=1S/C27H34N4O5S/c1-19-13-31(20(2)16-32)27(33)24-12-8-7-11-23(24)22-10-6-5-9-21(22)17-36-25(19)14-30(4)37(34,35)26-15-29(3)18-28-26/h5-12,15,18-20,25,32H,13-14,16-17H2,1-4H3/t19-,20-,25-/m1/s1				lincs	LSM-11492;	;formula	C27H34N4O5S
chebi:124152				N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		IMAPSPJJRPXTJM-SVMVAKDDSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3CCCCC3)[C@H](C)CO	InChI=1S/C24H39N3O5S/c1-17-13-27(18(2)16-28)24(29)20-11-8-12-21(25-33(4,30)31)23(20)32-22(17)15-26(3)14-19-9-6-5-7-10-19/h8,11-12,17-19,22,25,28H,5-7,9-10,13-16H2,1-4H3/t17-,18+,22-/m0/s1	C24H39N3O5S	481.651		chebi:35358		lincs	LSM-35594;	;formula	C24H39N3O5S
chebi:119739				1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		C28H36N4O4	CCCNC(=O)N(C)C[C@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CCC3=CC=CC=C3)[C@@H](C)CO)C	492.611	FGDWBZCHFJENJN-WATLYSKOSA-N	InChI=1S/C28H36N4O4/c1-5-14-29-28(35)31(4)18-25-20(2)17-32(21(3)19-33)27(34)24-15-23(16-30-26(24)36-25)13-9-12-22-10-7-6-8-11-22/h6-8,10-11,15-16,20-21,25,33H,5,12,14,17-19H2,1-4H3,(H,29,35)/t20-,21-,25-/m0/s1		chebi:35618		lincs	LSM-31183;	;formula	C28H36N4O4
chebi:45331				1-(4-carboxy-2-guanidinophenyl)-5,5-bis(hydroxymethyl)pyrrolidin-2-one		C14H18N4O5	IRNYFKBSAARAHR-UHFFFAOYSA-N	InChI=1S/C14H18N4O5/c15-13(16)17-9-5-8(12(22)23)1-2-10(9)18-11(21)3-4-14(18,6-19)7-20/h1-2,5,19-20H,3-4,6-7H2,(H,22,23)(H4,15,16,17)	[H]OC(=O)c1c([H])c([H])c(N2C(=O)C([H])([H])C([H])([H])C2(C([H])([H])O[H])C([H])([H])O[H])c(N([H])C(\\N([H])[H])=N/[H])c1[H]	322.31668	4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-carbamimidamidobenzoic acid		chebi:74223		pdbechem	RAI;	;formula	C14H18N4O5
chebi:71379				N-tricosanoyl-15-methylhexadecasphing-4-enine		622.06020	Cer 40:1;2	CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	Cer (d17:1;2/23:0)	15-methyl-N-tricosanoylhexadecasphing-4-enine	QXQXRHLOSBYVGT-DGTAADTBSA-N	N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]tricosanamide	C40H79NO3	InChI=1S/C40H79NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-35-40(44)41-38(36-42)39(43)34-31-28-25-22-20-21-24-27-30-33-37(2)3/h31,34,37-39,42-43H,4-30,32-33,35-36H2,1-3H3,(H,41,44)/b34-31+/t38-,39+/m0/s1		chebi:70846		pmid	23894595;	;formula	C40H79NO3
chebi:29340				hydridonitrate(2-)		[N--][H]	15.01468	hydridonitrate(2-)	azanediide	imide	NH(2-)	DZQYTNGKSBCIOE-UHFFFAOYSA-N	InChI=1S/HN/h1H/q-2	HN				formula	HN
chebi:240107				bromfenac		bromfenac	2-amino-3-(4-bromobenzoyl)benzeneacetic acid	bromfenacum	[2-Amino-3-(4-bromo-benzoyl)-phenyl]-acetic acid	334.16500	[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid	InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)	Nc1c(CC(O)=O)cccc1C(=O)c1ccc(Br)cc1	C15H12BrNO3	bromfenaco	ZBPLOVFIXSTCRZ-UHFFFAOYSA-N		chebi:22726	chebi:33856		wikipedia	Bromfenac;	;cas	91714-94-2;	;lincs	LSM-5585;	;kegg	D07541;	;formula	C15H12BrNO3;	;drugbank	DB00963;	;beilstein	8335547;	;patent	EP221753	US4683242
chebi:125953				N-[(3S,9S,10S)-9-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		680.832	C37H52N4O8	InChI=1S/C37H52N4O8/c1-24-20-41(25(2)22-42)36(44)30-18-28(38-35(43)27-11-6-5-7-12-27)13-15-31(30)49-26(3)10-8-9-17-46-34(24)21-40(4)37(45)39-29-14-16-32-33(19-29)48-23-47-32/h13-16,18-19,24-27,34,42H,5-12,17,20-23H2,1-4H3,(H,38,43)(H,39,45)/t24-,25-,26-,34+/m0/s1	ZXBXKIUDJVVQDV-NAJARDBOSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC5=C(C=C4)OCO5		chebi:24995		lincs	LSM-37520;	;formula	C37H52N4O8
chebi:69589				30-nor-Hederagenin		[H][C@@]12CC(=C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O	InChI=1S/C29H44O4/c1-18-8-13-29(24(32)33)15-14-27(4)19(20(29)16-18)6-7-22-25(2)11-10-23(31)26(3,17-30)21(25)9-12-28(22,27)5/h6,20-23,30-31H,1,7-17H2,2-5H3,(H,32,33)/t20-,21+,22+,23-,25-,26-,27+,28+,29-/m0/s1	C29H44O4	456.65730	FKUBIEWSGBVADJ-VZBPFLCRSA-N				pmid	21954959;	;formula	C29H44O4
chebi:66407				multicaulin		12-methoxy-abieta-1,3,5(10),6,8,11,13-heptaene	InChI=1S/C20H22O/c1-12(2)18-10-15-7-9-16-14(4)13(3)6-8-17(16)19(15)11-20(18)21-5/h6-12H,1-5H3	QSZDTCGHFRXGFB-UHFFFAOYSA-N	C20H22O	7,8-dimethyl-2-(propan-2-yl)phenanthren-3-yl methyl ether	278.38810	6-methoxy-1,2-dimethyl-7-(propan-2-yl)phenanthrene	COc1cc2c(ccc3c(C)c(C)ccc23)cc1C(C)C		chebi:35618		pmid	9428161;	;formula	C20H22O;	;reaxys	7874294
chebi:62274				alpha-Neu5Gc-(2->6)-beta-Gal-(1->4)-Glc		InChI=1S/C23H39NO20/c25-2-7(29)12(31)19-11(24-10(30)4-27)6(28)1-23(44-19,22(38)39)40-5-9-13(32)14(33)17(36)21(42-9)43-18-8(3-26)41-20(37)16(35)15(18)34/h6-9,11-21,25-29,31-37H,1-5H2,(H,24,30)(H,38,39)/t6-,7+,8+,9+,11+,12+,13-,14-,15+,16+,17+,18+,19+,20?,21-,23+/m0/s1	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	alpha-N-glycoloylneuraminosyl-(2->6)-beta-D-galactosyl-(1->4)-D-glucose	649.55050	ZTJGCQSXAMNQNC-AXALLACPSA-N	3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	C23H39NO20	alpha-N-glycoloylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-D-glucose				pmid	33;	;formula	C23H39NO20
chebi:69972				15-norlabda-8(20),12E-diene-14-carboxaldehyde-19-oic acid		(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-4-oxobut-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid	NBGCWDAYASHSEK-WCBDFPTQSA-N	InChI=1S/C19H28O3/c1-13(12-20)6-8-15-14(2)7-9-16-18(15,3)10-5-11-19(16,4)17(21)22/h6,12,15-16H,2,5,7-11H2,1,3-4H3,(H,21,22)/b13-6+/t15-,16+,18+,19-/m0/s1	C19H28O3	[H][C@@]12CCC(=C)[C@H](C\\C=C(/C)C=O)[C@@]1(C)CCC[C@]2(C)C(O)=O	304.42380				pmid	21226514;	;formula	C19H28O3
chebi:82011				Flumetsulam		C12H9F2N5O2S	RXCPQSJAVKGONC-UHFFFAOYSA-N	325.29400	InChI=1S/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3	Cc1ccn2nc(nc2n1)S(=O)(=O)Nc1c(F)cccc1F		chebi:35358		cas	98967-40-9;	;kegg	C18852;	;formula	C12H9F2N5O2S
chebi:35090				p-Chloroacetoacetanilide		CC(=O)CC(=O)Nc1ccc(Cl)cc1	4'-Chloroacetoacetanilide	p-Chloroacetoacetanilide	InChI=1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14)	JMRJWEJJUKUBEA-UHFFFAOYSA-N	C10H10ClNO2	211.645		chebi:13248		cas	101-92-8;	;kegg	C14266;	;formula	C10H10ClNO2
chebi:96458				N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide		YNLPQPKWJFYZTR-LZJOCLMNSA-N	InChI=1S/C23H31N3O5S/c1-15-6-8-18(9-7-15)19-10-20-22(24-11-19)31-21(13-25(4)32(5,29)30)16(2)12-26(23(20)28)17(3)14-27/h6-11,16-17,21,27H,12-14H2,1-5H3/t16-,17-,21+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	461.576	C23H31N3O5S				lincs	LSM-7837;	;formula	C23H31N3O5S
chebi:46970				phytosphingosine 1-phosphate		397.48710	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP(O)(O)=O	(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl dihydrogen phosphate	AYGOSKULTISFCW-KSZLIROESA-N	C18H40NO6P	InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/t16-,17+,18-/m0/s1		chebi:77068		beilstein	8657010;	;reaxys	8657010;	;formula	C18H40NO6P
chebi:33828				xylonic acid		C5H10O6	rel-(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoic acid		chebi:33753		formula	C5H10O6
chebi:29329				nitrooxidanyl		YPJKMVATUPSWOH-UHFFFAOYSA-N	nitrooxidanyl	InChI=1S/NO3/c2-1(3)4	O2NO(.)	NO3	(NO3)(.)	62.00490	nitrogen trioxide	trioxidonitrogen(.)	[O][N+]([O-])=O				cas	12033-49-7;	;gmelin	1573;	;formula	NO3
chebi:99602				LSM-10981		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@H](C)CO	545.627	C31H35N3O6	InChI=1S/C31H35N3O6/c1-20-15-34(21(2)17-35)30(36)26-11-7-6-10-25(26)24-9-5-4-8-22(24)18-38-29(20)16-33(3)31(37)32-23-12-13-27-28(14-23)40-19-39-27/h4-14,20-21,29,35H,15-19H2,1-3H3,(H,32,37)/t20-,21-,29+/m1/s1	APWUXYFXBMGRIO-RLCGNTSFSA-N				lincs	LSM-10981;	;formula	C31H35N3O6
chebi:112187				1,3-dimethyl-8-(3-methyl-1-piperidinyl)-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl]purine-2,6-dione		InChI=1S/C18H25N7O2S2/c1-11-6-5-7-24(10-11)16-19-14-13(15(26)23(4)18(27)22(14)3)25(16)8-9-28-17-21-20-12(2)29-17/h11H,5-10H2,1-4H3	435.570	C18H25N7O2S2	CC1CCCN(C1)C2=NC3=C(N2CCSC4=NN=C(S4)C)C(=O)N(C(=O)N3C)C	VXJNXUCRGATLNC-UHFFFAOYSA-N				lincs	LSM-23599;	;formula	C18H25N7O2S2
chebi:95916				N-[[(2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		513.627	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	FLFHXFOLABGIIH-NMMYMHLASA-N	InChI=1S/C28H39N3O6/c1-19-16-31(20(2)18-32)27(34)23-14-21(6-11-28(35)9-4-5-10-28)15-29-25(23)37-24(19)17-30(3)26(33)22-7-12-36-13-8-22/h14-15,19-20,22,24,32,35H,4-5,7-10,12-13,16-18H2,1-3H3/t19-,20+,24+/m1/s1	C28H39N3O6		chebi:35618		lincs	LSM-7295;	;formula	C28H39N3O6
chebi:86663				lignin cw compound-1001		466.16276779199995	CHZQGDOVVMZQHL-NTEUORMPSA-N	COC1=CC=CC=C1OC(CO)C(C=2C=CC(=C(C2)OC)O)OC(\\C=C\\C3=CC=C(C=C3)O)=O	C26H26O8	InChI=1S/C26H26O8/c1-31-21-5-3-4-6-22(21)33-24(16-27)26(18-10-13-20(29)23(15-18)32-2)34-25(30)14-9-17-7-11-19(28)12-8-17/h3-15,24,26-29H,16H2,1-2H3/b14-9+		chebi:36087		formula	C26H26O8
chebi:79978				PD 123177		C29H28N4O3	480.55760	InChI=1S/C29H28N4O3/c1-19-14-20(12-13-23(19)30)16-32-18-31-24-17-33(26(29(35)36)15-25(24)32)28(34)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-14,18,26-27H,15-17,30H2,1H3,(H,35,36)	Cc1cc(Cn2cnc3CN(C(Cc23)C(O)=O)C(=O)C(c2ccccc2)c2ccccc2)ccc1N	KLVDUSUYBDMJKR-UHFFFAOYSA-N				cas	114785-12-5;	;kegg	C15552;	;formula	C29H28N4O3
chebi:120850				4-methyl-N-[[(5-methyl-2,1,3-benzothiadiazol-4-yl)amino]-sulfanylidenemethyl]benzamide		CC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C=CC3=NSN=C32)C	InChI=1S/C16H14N4OS2/c1-9-3-6-11(7-4-9)15(21)18-16(22)17-13-10(2)5-8-12-14(13)20-23-19-12/h3-8H,1-2H3,(H2,17,18,21,22)	C16H14N4OS2	342.441	VFCPXLMCJBBWBV-UHFFFAOYSA-N				lincs	LSM-32293;	;formula	C16H14N4OS2
chebi:105991				(4-methoxyphenyl)-(4-methyl-1-piperazinyl)methanethione		250.361	ZQLVMFDFVBMDIK-UHFFFAOYSA-N	InChI=1S/C13H18N2OS/c1-14-7-9-15(10-8-14)13(17)11-3-5-12(16-2)6-4-11/h3-6H,7-10H2,1-2H3	CN1CCN(CC1)C(=S)C2=CC=C(C=C2)OC	C13H18N2OS		chebi:51683		lincs	LSM-17352;	;formula	C13H18N2OS
chebi:29269				selenophosphoric acid		InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)	[P(OH)3Se]	trihydroxidoselenidophosphorus	selenophosphoric acid	OP(O)(O)=[Se]	Selenophosphate	160.95578	H3O3PSe	JRPHGDYSKGJTKZ-UHFFFAOYSA-N				kegg	C05172;	;formula	H3O3PSe
chebi:75061				trans-2-icosenoyl-CoA		trans-2-eicosenoyl-coenzyme A	InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h20-21,28-30,34-36,40,51-52H,4-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b21-20+/t30-,34-,35-,36+,40-/m1/s1	trans-2-icosenoyl-coenzyme A	(E)-2-icosenoyl-CoA	(E)-2-icosenoyl-coenzyme A	(E)-2-eicosenoyl-coenzyme A	1060.03300	(E)-2-eicosenoyl-CoA	trans-2-eicosenoyl-CoA	C41H72N7O17P3S	ROOFWBIMBMJYGA-DSAUMYHJSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-icos-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	CCCCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:33184	chebi:50998	chebi:85348		formula	C41H72N7O17P3S
chebi:18073		chebi:10062	chebi:15320	chebi:27321		xanthoaphin		InChI=1S/C30H26O10/c1-7-13-21-19-17-15(25(13)33)11(31)5-30(36)24(17)20-18-16(26(34)14-8(2)38-10(4)28(40-30)22(14)20)12(32)6-29(35,23(18)19)39-27(21)9(3)37-7/h7-10,27-28,33-36H,5-6H2,1-4H3/t7-,8-,9-,10-,27-,28-,29+,30+/m1/s1	Xanthoaphin	HNUPXDLGAHSVEQ-YSPTYUJLSA-N	(1R,3R,3aS,4aS,8R,10R,10aS,11aS)-4a,7,11a,14-tetrahydroxy-1,3,8,10-tetramethyl-1,3,3a,4a,5,8,10,10a,11a,12-decahydro-6H,13H-2,4,9,11-tetraoxadibenzo[bc,kl]coronene-6,13-dione	[H][C@@]12O[C@@]3(O)CC(=O)c4c(O)c5[C@@H](C)O[C@H](C)[C@@]6([H])O[C@@]7(O)CC(=O)c8c(O)c([C@@H](C)O[C@@H]1C)c2c1c3c4c(c56)c7c81	xanthoaphin-fb	546.52140	C30H26O10		chebi:59772		beilstein	102020;	;cas	1674-44-8;	;kegg	C01863;	;formula	C30H26O10
chebi:86693				lignin cw compound-147		COC1=CC=CC=C1OCC(C=2C=CC(=C(C2)OC)OC)O	304.13107374	ZIBQAQHTZBJINI-UHFFFAOYSA-N	InChI=1S/C17H20O5/c1-19-14-6-4-5-7-16(14)22-11-13(18)12-8-9-15(20-2)17(10-12)21-3/h4-10,13,18H,11H2,1-3H3	C17H20O5		chebi:51681		formula	C17H20O5
chebi:48647				alpha-L-sorbofuranose		alpha-L-sorbofuranose	InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1	OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O	180.15588	C6H12O6	RFSUNEUAIZKAJO-BGPJRJDNSA-N		chebi:48646		beilstein	1680733;	;formula	C6H12O6
chebi:109675				4-[[7-bicyclo[4.1.0]heptanyl(oxo)methyl]amino]benzoic acid ethyl ester		VQKYKLMBBOMMNX-UHFFFAOYSA-N	InChI=1S/C17H21NO3/c1-2-21-17(20)11-7-9-12(10-8-11)18-16(19)15-13-5-3-4-6-14(13)15/h7-10,13-15H,2-6H2,1H3,(H,18,19)	CCOC(=O)C1=CC=C(C=C1)NC(=O)C2C3C2CCCC3	C17H21NO3	287.354		chebi:48470		lincs	LSM-21103;	;formula	C17H21NO3
chebi:4313				Dammarenediol-I		InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30-/m1/s1	NLHQJXWYMZLQJY-AYHBXSNGSA-N	C30H52O2	444.734	Dammarenediol-I	CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C				cas	14351-28-1;	;kegg	C08621;	;knapsack	C00003742;	;formula	C30H52O2
chebi:31268				benzyl nicotinate		phenylmethyl 3-pyridinecarboxylate	Pykaryl	3-pyridinecarboxylic acid phenylmethyl ester	benzyl nicotinate	C=1C=C(C=NC1)C(OCC2=CC=CC=C2)=O	InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2	C13H11NO2	Rubriment	KVYGGMBOZFWZBQ-UHFFFAOYSA-N	Pycaril	nicotinic acid benzyl ester	213.232	benzyl pyridine-3-carboxylate		chebi:90628		pdbechem	0OM;	;kegg	C12865	D01419;	;formula	C13H11NO2;	;cas	94-44-0;	;patent	WO2007044902	GB817103;	;reaxys	159169;	;pmid	16526902	21445772	20582189	18472233	26333062	24786192	25741402	7389748	16967307
chebi:32951				HEPPSO		N-(hydroxyethyl)piperazine-N'-2-hydroxypropanesulfonic acid	beta-hydroxy-4-(2-hydroxyethyl)piperazine-1-propanesulphonic acid	GIZQLVPDAOBAFN-UHFFFAOYSA-N	OCCN1CCN(CC1)CC(O)CS(O)(=O)=O	268.33158	beta-hydroxy-4-(2-hydroxyethyl)-1-piperazinepropanesulfonic acid	C9H20N2O5S	InChI=1S/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)	2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid		chebi:46852	chebi:46851		cas	68399-78-0;	;beilstein	798996;	;formula	C9H20N2O5S
chebi:128610				LSM-40164		C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC	KBGVHZBKJITMSF-JWRSUQAPSA-N	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21+,22+,23+/m0/s1	473.563		chebi:24995		lincs	LSM-40164;	;formula	C25H35N3O6
chebi:96819				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		430.545	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CN=CC=C3)[C@H](C)CO	BVMGYWBUQYFDAA-OPYAIIAOSA-N	InChI=1S/C22H34N6O3/c1-17-12-27(18(2)15-29)22(30)7-5-9-28-20(11-24-25-28)16-31-21(17)14-26(3)13-19-6-4-8-23-10-19/h4,6,8,10-11,17-18,21,29H,5,7,9,12-16H2,1-3H3/t17-,18-,21+/m1/s1	C22H34N6O3		chebi:24995		lincs	LSM-8198;	;formula	C22H34N6O3
chebi:87229				1,2-di-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-sn-glycerol		DAG(20:4n6/20:4n6)	Diacylglycerol(20:4n6/20:4n6)	DG(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/0:0)	C43H68O5	DAG(20:4w6/20:4w6)	664.99700	Diacylglycerol(20:4w6/20:4w6)	FVXRWZPVZULNCQ-ZPRYGCIXSA-N	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	DG(20:4/20:4/0:0)	(2S)-3-hydroxypropane-1,2-diyl (5Z,8Z,11Z,14Z,5'Z,8'Z,11'Z,14'Z)di-icosa-5,8,11,14-tetraenoate	InChI=1S/C43H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,41,44H,3-10,15-16,21-22,27-28,33-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-/m0/s1		chebi:87227	chebi:17815		hmdb	HMDB07518;	;formula	C43H68O5;	;lipid_maps_instance	LMGL02010207
chebi:63670				DIBOA beta-D-glucoside		(R)-DIBOA beta-D-glucoside	C14H17NO9	DIBOA beta-D-glucoside	OUSLYTBGQGKTME-TWTZXXGESA-N	(2R)-4-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside	343.28610	OC[C@H]1O[C@@H](O[C@H]2Oc3ccccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2/t8-,9-,10+,11-,13+,14-/m1/s1		chebi:22798		reaxys	6665391;	;formula	C14H17NO9
chebi:44632				(S)-pyrrolidin-2-ylmethylamine		(2S)-PYRROLIDIN-2-YLMETHYLAMINE	InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m0/s1	C5H12N2	100.16226	AUKXFNABVHIUAC-YFKPBYRVSA-N	1-[(2S)-pyrrolidin-2-yl]methanamine	NC[C@@H]1CCCN1		chebi:50468		beilstein	79842;	;drugbank	DB03253;	;pdbechem	P2Y;	;gmelin	26658	1124300;	;formula	C5H12N2
chebi:83758				1-\{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl\}-1H-1,2,4-triazole		1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole	C17H13ClFN3O	InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2	Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl	ZMYFCFLJBGAQRS-UHFFFAOYSA-N	329.75600		chebi:32955		formula	C17H13ClFN3O
chebi:8213				Pimpinellin		InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3	COc1c(OC)c2ccc(=O)oc2c2ccoc12	C13H10O5	246.216	BQPRWZCEKZLBHL-UHFFFAOYSA-N	Pimpinellin				cas	131-12-4;	;lincs	LSM-24980;	;kegg	C09285;	;knapsack	C00002493;	;formula	C13H10O5
chebi:78934				1,2-dioctanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-)		CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC	InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)21(29)24(23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/p-3/t17-,20+,21+,22-,23-,24-,25+/m1/s1	phosphatidylinositol 3-phosphate diC8(3-)	LKXJHTKDXMQMDM-UCGOVMIJSA-K	C25H45O16P2	663.56440	1,2-dioctanoyl-sn-glycero-3-phospho-(1-D-myo-inositol-3-phosphate)	(2R)-2,3-bis(octanoyloxy)propyl (1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonatooxy)cyclohexyl phosphate	PIP[3'](8:0/8:0)(3-)		chebi:58088		pmid	12878591;	;formula	C25H45O16P2
chebi:97972				1-[(2R,3R)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]urea		481.583	InChI=1S/C23H32FN3O5S/c1-17(22(32-4)15-26(3)33(30,31)19-10-6-5-7-11-19)14-27(18(2)16-28)23(29)25-21-13-9-8-12-20(21)24/h5-13,17-18,22,28H,14-16H2,1-4H3,(H,25,29)/t17-,18+,22+/m1/s1	C23H32FN3O5S	PETXHQBGDUFNPW-FGSXEWAUSA-N	C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@H](CN(C)S(=O)(=O)C2=CC=CC=C2)OC		chebi:35358		lincs	LSM-9351;	;formula	C23H32FN3O5S
chebi:93562				2-[[4-(3-methylanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol		C16H22N6O	InChI=1S/C16H22N6O/c1-12-5-4-6-13(11-12)18-15-19-14(17-7-10-23)20-16(21-15)22-8-2-3-9-22/h4-6,11,23H,2-3,7-10H2,1H3,(H2,17,18,19,20,21)	CC1=CC(=CC=C1)NC2=NC(=NC(=N2)N3CCCC3)NCCO	314.386	DSLSXSSYABXXSB-UHFFFAOYSA-N		chebi:23665		lincs	LSM-4002;	;formula	C16H22N6O
chebi:110346				2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		391.462	InChI=1S/C20H29N3O5/c1-22(2)10-18(25)21-12-5-6-16-14(7-12)15-8-13(9-19(26)23(3)4)27-17(11-24)20(15)28-16/h5-7,13,15,17,20,24H,8-11H2,1-4H3,(H,21,25)/t13-,15-,17-,20+/m1/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)N(C)C	QAHMIWPLJULOCY-PCFVDWANSA-N	C20H29N3O5		chebi:22475		lincs	LSM-21795;	;formula	C20H29N3O5
chebi:98979				N-[(2S,4aR,12aS)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide		C24H25F2N3O5	InChI=1S/C24H25F2N3O5/c1-27-22(30)11-17-4-5-19-21(34-17)12-33-20-6-3-16(10-18(20)24(32)29(19)2)28-23(31)13-7-14(25)9-15(26)8-13/h3,6-10,17,19,21H,4-5,11-12H2,1-2H3,(H,27,30)(H,28,31)/t17-,19+,21+/m0/s1	CNC(=O)C[C@@H]1CC[C@@H]2[C@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=CC(=CC(=C4)F)F)C(=O)N2C	RQAOUBOGQGVTCU-FBBABVLZSA-N	473.470				lincs	LSM-10358;	;formula	C24H25F2N3O5
chebi:50901				LD-norgestrel		C21H28O2	17-ethynyl-17-hydroxy-18a-homoestr-4-en-3-one (racemate)		chebi:47788		formula	C21H28O2
chebi:78858				(R)-2-methylpyrrolidine		85.14750	C[C@@H]1CCCN1	(2R)-2-methylpyrrolidine	C5H11N	RGHPCLZJAFCTIK-RXMQYKEDSA-N	InChI=1S/C5H11N/c1-5-3-2-4-6-5/h5-6H,2-4H2,1H3/t5-/m1/s1				pmid	21897027;	;reaxys	79778;	;formula	C5H11N;	;metacyc	CPD-16509
chebi:28879		chebi:21939	chebi:7672		9-O-acetylneuraminic acid		O-Acetylated sialic acid	BJOZNDRNJJZHPZ-LUWBGTNYSA-N	InChI=1S/C11H19NO9/c1-4(13)20-3-6(15)8(16)9-7(12)5(14)2-11(19,21-9)10(17)18/h5-9,14-16,19H,2-3,12H2,1H3,(H,17,18)/t5-,6+,7+,8+,9+,11?/m0/s1	9-O-acetyl-5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid	O-Acetylneuraminic acid	[H][C@]1(OC(O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)COC(C)=O	309.26990	C11H19NO9		chebi:47622	chebi:25508		kegg	C03525;	;formula	C11H19NO9
chebi:60943		chebi:119673		5-HETE		C20H32O3	5-hydroxy-6-trans-8,11,14-cis-eicosatetraenoic acid	5-hydroxy,6E,8Z,11Z,14Z-eicosatetraenoic acid	(6E,8Z,11Z,14Z)-5-hydroxy-6,8,11,14-eicosatetraenoic acid	CCCCC\\C=C/C\\C=C/C\\C=C/C=C/C(O)CCCC(O)=O	5-hydroxy-6(E),8(Z),11(Z),14(Z)-eicosatetraenoic acid	5-hydroxy-6E,8Z,11Z,14Z-eicosatetraenoic acid	320.46630	InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+	(6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid	5-hydroxy-6E,8Z,11Z,14Z-icosatetraenoic acid	5-OH 6t,8c,11c,14c-20:4	(6E,8Z,11Z,14Z)-5-hydroxyeicosa-6,8,11,14-tetraenoic acid	KGIJOOYOSFUGPC-XTDASVJISA-N		chebi:36275		lipid_maps_instance	LMFA03060084;	;pmid	10987416;	;formula	320.46630	C20H32O3;	;reaxys	4691532
chebi:122981				2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		C23H27FN2O6S	InChI=1S/C23H27FN2O6S/c1-2-9-25-22(28)12-16-11-19-18-10-15(5-8-20(18)32-23(19)21(13-27)31-16)26-33(29,30)17-6-3-14(24)4-7-17/h3-8,10,16,19,21,23,26-27H,2,9,11-13H2,1H3,(H,25,28)/t16-,19+,21-,23-/m0/s1	478.536	XRZWMSINEDMJNA-RZNKLVQRSA-N	CCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F		chebi:35358		lincs	LSM-34424;	;formula	C23H27FN2O6S
chebi:95234				2-carboxyoxybenzoic acid		182.131	C8H6O5	C1=CC=C(C(=C1)C(=O)O)OC(=O)O	CLTAZWADHDXZQR-UHFFFAOYSA-N	InChI=1S/C8H6O5/c9-7(10)5-3-1-2-4-6(5)13-8(11)12/h1-4H,(H,9,10)(H,11,12)		chebi:22723		lincs	LSM-6544;	;formula	C8H6O5
chebi:17272		chebi:26290	chebi:14903		propionate		CCC([O-])=O	pseudoacetate	methylacetate	CH3-CH2-COO(-)	XBDQKXXYIPTUBI-UHFFFAOYSA-M	C3H5O2	ethanecarboxylate	carboxylatoethane	InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1	propanate	metacetonate	EtCO2 anion	propionate	propanoate	73.07060	propanoic acid, ion(1-)	ethylformate		chebi:78113		beilstein	3587503;	;kegg	C00163;	;formula	C3H5O2;	;gmelin	1820;	;um-bbd_compid	c0277;	;cas	72-03-7;	;pmid	17951291	18375549	2647392
chebi:62057				(E)-3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate		3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoate	cis-3-(3-carboxylatoethenyl)-3,5-cyclohexadiene-1,2-diol	InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/b5-4+/t7-,9+/m1/s1	(2E)-3-(5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoate	C9H9O4	(2E)-3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]prop-2-enoate	181.16540	AEUBLTTWYCDTGM-HZMPTLLJSA-M	O[C@@H]1C=CC=C(/C=C/C([O-])=O)[C@@H]1O		chebi:60109		metacyc	CPD-13034;	;formula	C9H9O4
chebi:117169				N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N'-(3-fluorophenyl)-N-(3-pyridinyl)butanediamide		C27H28FN5O3	ARZXORPLIISFEG-UHFFFAOYSA-N	489.542	InChI=1S/C27H28FN5O3/c28-20-5-3-9-23(17-20)33(25(35)11-10-24(34)31-22-8-4-14-30-18-22)26(19-12-15-29-16-13-19)27(36)32-21-6-1-2-7-21/h3-5,8-9,12-18,21,26H,1-2,6-7,10-11H2,(H,31,34)(H,32,36)	C1CCC(C1)NC(=O)C(C2=CC=NC=C2)N(C3=CC(=CC=C3)F)C(=O)CCC(=O)NC4=CN=CC=C4				lincs	LSM-28618;	;formula	C27H28FN5O3
chebi:81187				Zizybeoside I		OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	WKXRKKUZTXIFJY-UELUTJGDSA-N	InChI=1S/C19H28O11/c20-6-10-12(22)14(24)16(26)18(28-10)30-17-15(25)13(23)11(7-21)29-19(17)27-8-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2/t10-,11-,12-,13-,14+,15+,16-,17-,18+,19-/m1/s1	C19H28O11	432.41900				kegg	C17564;	;formula	C19H28O11
chebi:100246		chebi:7629		norfloxacin		NFLX	1-Ethyl-6-fluor-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-chinolincarbonsaeure	norfloxacinum	1,4-Dihydro-1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid	319.33080	CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCNCC1	norfloxacine	InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)	1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid	norfloxacino	C16H18FN3O3	norfloxacin	1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid	OGJPXUAPXNRGGI-UHFFFAOYSA-N		chebi:26512		wikipedia	Norfloxacin;	;lincs	LSM-5286;	;kegg	D00210	C06687;	;formula	C16H18FN3O3;	;beilstein	567897;	;patent	US4146719	BE863429	DE2840910	US4292317;	;reaxys	567897;	;cas	70458-96-7;	;hmdb	HMDB15192;	;gmelin	1576626;	;drugbank	DB01059;	;pmid	6234465	6211142	6224685	6461606	3908074	3317294	6454381
chebi:24551				hexadienal		hexadienals		chebi:51688		
chebi:76194				palmitoyl bioconjugate		palmitoyl-R	CCCCCCCCCCCCCCCC([*])=O	hexadecanoyl bioconjugate	palmitic acid bioconjugate	hexadecanoic acid bioconjugate	C16H31OR	hexadecanoyl-R				formula	C16H31OR
chebi:69523				rubiarbonol A		JTXWJQOIXGIONJ-MXBKMJCMSA-N	InChI=1S/C30H50O4/c1-17(2)19-14-21(33)25-29(7)11-8-18-24(28(29,6)12-13-30(19,25)16-31)20(32)15-22-26(3,4)23(34)9-10-27(18,22)5/h8,17,19-25,31-34H,9-16H2,1-7H3/t19-,20-,21+,22-,23-,24-,25+,27+,28-,29+,30+/m0/s1	CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C	C30H50O4	474.71560	(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-1,6,9-triol				reaxys	4210199;	;pmid	21973054	12350148;	;formula	C30H50O4;	;cba	535599
chebi:39221				macrolide pesticide		macrolide pesticides		chebi:25105		formula	
chebi:98592				LSM-9971		InChI=1S/C35H42N4O5/c1-23-19-39(24(2)21-40)34(41)33-32(29-12-8-9-13-30(29)38(33)4)28-11-7-6-10-26(28)22-44-31(23)20-37(3)35(42)36-18-25-14-16-27(43-5)17-15-25/h6-17,23-24,31,40H,18-22H2,1-5H3,(H,36,42)/t23-,24+,31+/m0/s1	GHOSBDATJBJZOG-BKZGZDJESA-N	C35H42N4O5	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NCC4=CC=C(C=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO	598.733		chebi:46867		lincs	LSM-9971;	;formula	C35H42N4O5
chebi:125137				(1R,5S)-3-(phenylmethyl)-7-(4-pyridin-4-ylphenyl)-3,6-diazabicyclo[3.1.1]heptane		341.450	InChI=1S/C23H23N3/c1-2-4-17(5-3-1)14-26-15-21-23(22(16-26)25-21)20-8-6-18(7-9-20)19-10-12-24-13-11-19/h1-13,21-23,25H,14-16H2/t21-,22+,23?	YTKXGOHYQXREHC-AIZNXBIQSA-N	C1[C@@H]2C([C@@H](N2)CN1CC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=NC=C5	C23H23N3				lincs	LSM-36599;	;formula	C23H23N3
chebi:90613				beta-alanine 2-naphthylamide		214.264	N-naphthalen-2-yl-beta-alaninamide	N(C(CCN)=O)C=1C=CC2=C(C1)C=CC=C2	InChI=1S/C13H14N2O/c14-8-7-13(16)15-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8,14H2,(H,15,16)	3-amino-N-(naphthalen-2-yl)propanamide	N-(beta-naphthyl)-beta-alaninamide	N-(2-naphthyl)-beta-alaninamide	C13H14N2O	beta-alanine beta-naphthylamide	FNMOUVSMWUISMV-UHFFFAOYSA-N		chebi:22475	chebi:88330		reaxys	2972745;	;formula	C13H14N2O
chebi:39055				2,2'-[(carboxymethyl)imino]diacetate		OC(=O)CN(CC([O-])=O)CC([O-])=O	189.12292	MGFYIUFZLHCRTH-UHFFFAOYSA-L	[(carboxymethyl)imino]diacetate	2,2'-[(carboxymethyl)imino]diacetate	C6H7NO6	InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-2		chebi:39056		beilstein	3907739;	;gmelin	50721;	;formula	C6H7NO6
chebi:71114				N-docosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		C45H89NO9	GURCVLMCHHZEPD-QFMUXUCCSA-N	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	InChI=1S/C45H89NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-40(49)46-37(35-54-45-44(53)43(52)42(51)39(34-47)55-45)41(50)38(48)32-29-26-23-21-20-22-25-28-31-36(2)3/h36-39,41-45,47-48,50-53H,4-35H2,1-3H3,(H,46,49)/t37-,38+,39+,41-,42+,43-,44+,45+/m0/s1	788.18950		chebi:70814		formula	C45H89NO9
chebi:2870				Ascosalitoxin		InChI=1S/C15H20O4/c1-5-8(2)14(18)9(3)11-6-13(17)10(4)15(19)12(11)7-16/h6-9,17,19H,5H2,1-4H3	264.317	PNGIBNMUXNYIFZ-UHFFFAOYSA-N	C15H20O4	CCC(C)C(=O)C(C)c1cc(O)c(C)c(O)c1C=O	Ascosalitoxin				cas	152982-97-3;	;kegg	C10766;	;knapsack	C00002639;	;formula	C15H20O4
chebi:4935				Eupatolide		Eupatolide	C15H20O3	PDEJECFRCJOMEN-OURLZOILSA-N	InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14-/m1/s1	C\\C1=C/CC\\C(C)=C\\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C1	248.318		chebi:73011		cas	6750-25-0;	;kegg	C09440;	;knapsack	C00003277;	;formula	C15H20O3
chebi:88033				methoxymycolate type-3 (IX'')		(Z)-cyclopropyl-(Z)-Delta-(S)-methoxy-(S)-methyl-mycolate	0.0	(CH2)l.(CH2)m.(CH2)n.(CH2)p.(CH2)q.C14H23O4		chebi:25436		pmid	12055308;	;formula	(CH2)l.(CH2)m.(CH2)n.(CH2)p.(CH2)q.C14H23O4
chebi:95091				LSM-6343		597.709	CC1=C(C(=CC=C1)C)NC(=O)N(C2=C(C=C(C=C2)OC)OC)C3=NC=NC(=C3)NC4=C(C=C(C=C4)N5CCN(CC5)C)OC	InChI=1S/C33H39N7O4/c1-22-8-7-9-23(2)32(22)37-33(41)40(27-13-11-25(42-4)19-29(27)44-6)31-20-30(34-21-35-31)36-26-12-10-24(18-28(26)43-5)39-16-14-38(3)15-17-39/h7-13,18-21H,14-17H2,1-6H3,(H,37,41)(H,34,35,36)	YVHQGJBMHCXEPW-UHFFFAOYSA-N	C33H39N7O4				lincs	LSM-6343;	;formula	C33H39N7O4
chebi:64778				D-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion		C4H6N2O2S	(4S)-2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate	InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)/t2-/m1/s1	NC1=[NH+][C@H](CS1)C([O-])=O	146.16800	VHPXSBIFWDAFMB-UWTATZPHSA-N		chebi:64779		pmid	22350333;	;formula	C4H6N2O2S;	;reaxys	9758226
chebi:132211				4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(3-)		InChI=1S/C74H125N2O22P3/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-91-100(87,88)98-101(89,90)97-74-68(76-63(14)81)69(83)71(65(48-78)94-74)95-73-67(75-62(13)80)70(84)72(66(49-79)93-73)96-99(85,86)92-50-64(82)47-77/h25,27,29,31,33,35,37,39,41,43,45,64-74,77-79,82-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,75,80)(H,76,81)(H,85,86)(H,87,88)(H,89,90)/p-3/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74-/m1/s1	VALAJJHDWQFMQN-YLMGTMOPSA-K	C74H122N2O22P3	2-acetamido-4-O-(2-acetamido-2-deoxy-4-O-{[(2R)-2,3-dihydroxypropoxy]phosphinato}-beta-D-glucopyranosyl)-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose	1484.685	4-O-[(2R)-glycerylphospho]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate	4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate(3-)	O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)OP(OC[C@@H](CO)O)([O-])=O)CO)CO)([O-])=O)([O-])=O)C/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)/C)/C)/C)/C)/C)/C		chebi:15696		metacyc	CPD-5802;	;formula	C74H122N2O22P3
chebi:126689				[(8R,9S,10S)-6-(4-oxanylmethyl)-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		421.576	RJZMBPWJQGQEHM-NXCFDTQHSA-N	InChI=1S/C26H35N3O2/c30-19-25-26(22-7-5-21(6-8-22)23-4-3-11-27-16-23)24-18-28(12-1-2-13-29(24)25)17-20-9-14-31-15-10-20/h3-8,11,16,20,24-26,30H,1-2,9-10,12-15,17-19H2/t24-,25+,26-/m0/s1	C1CCN2[C@@H](CN(C1)CC3CCOCC3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C5=CN=CC=C5	C26H35N3O2				lincs	LSM-38252;	;formula	C26H35N3O2
chebi:38311				cephem		cephems		chebi:27933	chebi:35627		formula	
chebi:123014				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC5=CC=CC=C5	InChI=1S/C28H30N2O7S/c1-38(33,34)30-19-9-12-25-23(13-19)24-14-22(36-26(17-31)28(24)37-25)15-27(32)29-16-18-7-10-21(11-8-18)35-20-5-3-2-4-6-20/h2-13,22,24,26,28,30-31H,14-17H2,1H3,(H,29,32)/t22-,24-,26-,28+/m1/s1	C28H30N2O7S	538.614	DXWDIHWCVARGHC-HXCADUBKSA-N		chebi:35618		lincs	LSM-34457;	;formula	C28H30N2O7S
chebi:82142				Mipafox		UOSHUBFBCPGQAY-UHFFFAOYSA-N	CC(C)NP(F)(=O)NC(C)C	182.17620	InChI=1S/C6H16FN2OP/c1-5(2)8-11(7,10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10)	C6H16FN2OP				cas	371-86-8;	;kegg	C19008;	;formula	C6H16FN2OP
chebi:64274				7-hydroxy-4-isopropenyl-7-methyloxepan-2-one		ZZVPZXLETLTSEB-UHFFFAOYSA-N	InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3	7-hydroxy-4-isopropenyl-7-methyloxepan-2-one	C10H16O3	CC(=C)C1CCC(C)(O)OC(=O)C1	7-hydroxy-7-methyl-4-(prop-1-en-2-yl)oxepan-2-one	184.23220		chebi:50239	chebi:37668		metacyc	3-Isopropenyl-4H-hexano-lactones;	;formula	C10H16O3
chebi:50651		chebi:9476	chebi:7059		myristoyl-[acyl-carrier protein]		Myristoyl-[acyl-carrier protein]	C14H27OSR	Tetradecanoyl-[acp]	Tetradecanoyl-[acyl-carrier protein]	243.42900	CCCCCCCCCCCCCC(=O)S[*]		chebi:16018		kegg	C05761;	;formula	C14H27OSR
chebi:121863				N-[4-[[(3,4-dimethylanilino)-oxomethyl]amino]phenyl]-N-methylacetamide		XHDCZQFZTVJPFF-UHFFFAOYSA-N	311.379	InChI=1S/C18H21N3O2/c1-12-5-6-16(11-13(12)2)20-18(23)19-15-7-9-17(10-8-15)21(4)14(3)22/h5-11H,1-4H3,(H2,19,20,23)	C18H21N3O2	CC1=C(C=C(C=C1)NC(=O)NC2=CC=C(C=C2)N(C)C(=O)C)C				lincs	LSM-33306;	;formula	C18H21N3O2
chebi:15364		chebi:26312	chebi:14908		propynoate		Propiolat	InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)/p-1	[O-]C(=O)C#C	Acetylenemonocarboxylate	69.03880	C3HO2	propiolate	UORVCLMRJXCDCP-UHFFFAOYSA-M	acetylenecarboxylate	prop-2-ynoate		chebi:61380	chebi:58951	chebi:35757		beilstein	3903650;	;kegg	C00804;	;gmelin	323514;	;reaxys	3903650;	;formula	C3HO2
chebi:103920				2-(1-oxopropylamino)-6-(phenylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester		CCC(=O)NC1=C(C2=C(S1)CN(CC2)CC3=CC=CC=C3)C(=O)OCC	KCBYZKLDQOWSAV-UHFFFAOYSA-N	InChI=1S/C20H24N2O3S/c1-3-17(23)21-19-18(20(24)25-4-2)15-10-11-22(13-16(15)26-19)12-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H,21,23)	372.483	C20H24N2O3S				lincs	LSM-15273;	;formula	C20H24N2O3S
chebi:116098				2-(2-methoxyanilino)-2-(2-phenylmethoxyphenyl)acetonitrile		C22H20N2O2	COC1=CC=CC=C1NC(C#N)C2=CC=CC=C2OCC3=CC=CC=C3	344.407	KYFXPHPBTUJULU-UHFFFAOYSA-N	InChI=1S/C22H20N2O2/c1-25-22-14-8-6-12-19(22)24-20(15-23)18-11-5-7-13-21(18)26-16-17-9-3-2-4-10-17/h2-14,20,24H,16H2,1H3		chebi:35618		lincs	LSM-27554;	;formula	C22H20N2O2
chebi:32457				cysteinate(2-)		C3H5NO2S	cysteinate	XUJNEKJLAYXESH-UHFFFAOYSA-L	NC(C[S-])C([O-])=O	cysteinate(2-)	119.14334	2-amino-3-sulfidopropanoate	cysteine dianion	InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2		chebi:33558		gmelin	49990;	;formula	C3H5NO2S
chebi:9519				thebaine		4,5alpha-epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien	paramorphine	3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan	COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45	FQXXSQDCDRQNQE-VMDGZTHMSA-N	(5alpha)-6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan	311.37498	C19H21NO3	3-O-methyl-oripavin	Thebaine	(5R,9R,13S)-4,5-epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadien	InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1				cas	115-37-7;	;kegg	C06173;	;formula	C19H21NO3;	;beilstein	48337	6489807;	;pmid	20228795;	;knapsack	C00001924
chebi:104834				N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		589.746	SCSZUZCJLHTTSJ-JTNFPWQOSA-N	C30H43N3O7S	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h6-8,12-15,17,21-23,28,31,34H,9-11,16,18-20H2,1-5H3/t21-,22+,23-,28-/m1/s1		chebi:24995		lincs	LSM-16197;	;formula	C30H43N3O7S
chebi:57366				L-3-aminobutanoyl-CoA(3-)		L-3-aminobutanoyl-CoA trianion	C25H40N8O17P3S	CCSDHAPTHIKZLY-VKBDFPRVSA-K	849.61500	C[C@H]([NH3+])CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	L-3-aminobutanoyl-coenzyme A(3-)	InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-3/t13-,14+,18+,19+,20-,24+/m0/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(L-3-azaniumylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	(S)-3-aminobutanoyl-CoA				formula	C25H40N8O17P3S
chebi:124965				3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)-1-adamantanecarboxamide		380.911	C23H25ClN2O	InChI=1S/C23H25ClN2O/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16/h1-8,17-18H,9-15H2,(H,26,27)	C1C2CC3(CC1CC(C3)(C2)C4=CC=C(C=C4)Cl)C(=O)NCC5=CC=NC=C5	CAOTVXGYTWCKQE-UHFFFAOYSA-N				lincs	LSM-36424;	;formula	C23H25ClN2O
chebi:112800				LSM-24210		381.423	InChI=1S/C22H23NO5/c1-13-8-10-15(11-9-13)20(25)18-19(16-6-4-5-7-17(16)28-3)23(12-14(2)24)22(27)21(18)26/h4-11,14,18-19,24H,12H2,1-3H3	C22H23NO5	LGLSTRTUTJRBKI-UHFFFAOYSA-N	CC1=CC=C(C=C1)C(=O)C2C(N(C(=O)C2=O)CC(C)O)C3=CC=CC=C3OC		chebi:76224		lincs	LSM-24210;	;formula	C22H23NO5
chebi:92957				2-thiophenecarboxylic acid 4-[[5-(2-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		DHEGSVVGUGJKAS-UHFFFAOYSA-N	InChI=1S/C21H14N2O3S2/c24-20(18-8-5-13-27-18)25-11-3-4-12-28-21-23-22-19(26-21)17-10-9-15-6-1-2-7-16(15)14-17/h1-2,5-10,13-14H,11-12H2	406.480	C21H14N2O3S2	C1=CC=C2C=C(C=CC2=C1)C3=NN=C(O3)SCC#CCOC(=O)C4=CC=CS4				lincs	LSM-3214;	;formula	C21H14N2O3S2
chebi:100351				1-[(2R,3S,6R)-6-[2-(4-cyclopropyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2,5-difluorophenyl)urea		InChI=1S/C20H25F2N5O3/c21-13-3-5-15(22)17(9-13)24-20(29)23-16-6-4-14(30-19(16)11-28)7-8-27-10-18(25-26-27)12-1-2-12/h3,5,9-10,12,14,16,19,28H,1-2,4,6-8,11H2,(H2,23,24,29)/t14-,16+,19+/m1/s1	C20H25F2N5O3	HBSXUOUHADHDTK-ALKREAHSSA-N	421.442	C1C[C@@H]([C@@H](O[C@H]1CCN2C=C(N=N2)C3CC3)CO)NC(=O)NC4=C(C=CC(=C4)F)F				lincs	LSM-11726;	;formula	C20H25F2N5O3
chebi:126954				(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		InChI=1S/C28H47N3O4/c1-20-16-31(21(2)19-32)28(33)25-15-24(29(4)5)12-13-26(25)35-22(3)9-7-8-14-34-27(20)18-30(6)17-23-10-11-23/h12-13,15,20-23,27,32H,7-11,14,16-19H2,1-6H3/t20-,21-,22-,27-/m1/s1	C28H47N3O4	XAIVFDZMYNDCMN-XAYSYOTPSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3CC3	489.692		chebi:24995		lincs	LSM-38517;	;formula	C28H47N3O4
chebi:101232				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]urea		InChI=1S/C19H31N5O5/c1-12-18(13(2)29-22-12)21-19(27)20-15-5-4-14(28-16(15)11-25)10-17(26)24-8-6-23(3)7-9-24/h14-16,25H,4-11H2,1-3H3,(H2,20,21,27)/t14-,15+,16-/m1/s1	C19H31N5O5	409.481	ZKSUBHWMVQQNNI-OWCLPIDISA-N	CC1=C(C(=NO1)C)NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)N3CCN(CC3)C				lincs	LSM-12600;	;formula	C19H31N5O5
chebi:82739				1-(5-isoquinolinesulfonyl)-2-methylpiperazine dihydrochloride		C14H19Cl2N3O2S	H-7 dihydrochloride	OARGPFMFRLLKPF-UHFFFAOYSA-N	5-[(2-methylpiperazin-4-ium-1-yl)sulfonyl]isoquinolinium dichloride	InChI=1S/C14H17N3O2S.2ClH/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14;;/h2-6,10-11,16H,7-9H2,1H3;2*1H	5-[(2-methylpiperazin-1-yl)sulfonyl]isoquinoline dihydrochloride	364.29100	Cl.Cl.CC1CNCCN1S(=O)(=O)c1cccc2cnccc12	1-(5-isoquinolinesulfonyl)-2-methylpiperazine hydrochloride				cas	108930-17-2;	;pmid	1898396	6238627;	;formula	C14H19Cl2N3O2S;	;reaxys	5840763
chebi:16784		chebi:20762	chebi:12238	chebi:2242		6beta-hydroxy-17beta-estradiol		288.38136	[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C[C@@H](O)c1cc(O)ccc21	InChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1	6beta-Hydroxyestradiol-17beta	C18H24O3	6beta-hydroxyestradiol-17beta	estra-1,3,5(10)-triene-3,6beta,17beta-triol	QZZRQURPSRWTLG-UXCAXZQLSA-N				kegg	C03935;	;formula	C18H24O3;	;lipid_maps_instance	LMST02010031
chebi:103746				1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea		590.668	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	InChI=1S/C32H38N4O7/c1-20-15-36(21(2)18-37)31(38)26-14-24(34-32(39)33-23-6-9-25(40-4)10-7-23)8-12-27(26)43-30(20)17-35(3)16-22-5-11-28-29(13-22)42-19-41-28/h5-14,20-21,30,37H,15-19H2,1-4H3,(H2,33,34,39)/t20-,21-,30+/m0/s1	C32H38N4O7	NGRSXEMLDRQNMH-FNFPNEPISA-N				lincs	LSM-15090;	;formula	C32H38N4O7
chebi:79507				6beta-Hydroxy-D-homo-17a-oxaandrost-4-ene-3,17-dione		IBKDBFFTYVJTSO-HKMWUTPMSA-N	C19H26O4	InChI=1S/C19H26O4/c1-18-7-5-11(20)9-15(18)16(21)10-12-13(18)6-8-19(2)14(12)3-4-17(22)23-19/h9,12-14,16,21H,3-8,10H2,1-2H3/t12-,13+,14+,16-,18-,19+/m1/s1	318.40730	C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2				kegg	C14983;	;formula	C19H26O4
chebi:125631				2-[[2-[(dimethylamino)methyl]phenyl]thio]-5-fluoroaniline		CN(C)CC1=CC=CC=C1SC2=C(C=C(C=C2)F)N	C15H17FN2S	276.374	ODXYYPIOITXURW-UHFFFAOYSA-N	InChI=1S/C15H17FN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3		chebi:35683		lincs	LSM-37187;	;formula	C15H17FN2S
chebi:126625				cyclobutyl-[(2R,3R)-2-(hydroxymethyl)-6-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]methanone		CS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C3CCC3)CO)C4=CC=CC=C4	364.461	C18H24N2O4S	QEUXWSXMYUYUTO-JKSUJKDBSA-N	InChI=1S/C18H24N2O4S/c1-25(23,24)19-11-18(12-19)16(13-6-3-2-4-7-13)15(10-21)20(18)17(22)14-8-5-9-14/h2-4,6-7,14-16,21H,5,8-12H2,1H3/t15-,16+/m0/s1				lincs	LSM-38188;	;formula	C18H24N2O4S
chebi:76886				alpha-D-Manp-(1->2)-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp		alpha-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranose	alpha-D-Man-(1->2)-beta-D-Man-(1->3)-beta-D-Man-(1->3)-alpha-L-Rha-(1->3)-beta-D-Glc	InChI=1S/C30H52O25/c1-6-11(35)22(20(44)28(47-6)53-23-14(38)9(4-33)48-26(46)19(23)43)52-29-21(45)24(15(39)10(5-34)50-29)54-30-25(17(41)13(37)8(3-32)51-30)55-27-18(42)16(40)12(36)7(2-31)49-27/h6-46H,2-5H2,1H3/t6-,7+,8+,9+,10+,11-,12+,13+,14+,15+,16-,17-,18-,19+,20+,21-,22+,23-,24-,25-,26+,27+,28-,29-,30-/m0/s1	MKZZDEBZIIEWCM-GRUKAMIZSA-N	C30H52O25	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O	812.71890	alpha-D-mannosyl-(1->2)-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamosyl-(1->3)-beta-D-glucose				pmid	24248772;	;formula	C30H52O25
chebi:88969				DG(18:4(6Z,9Z,12Z,15Z)/20:1(11Z)/0:0)		Diacylglycerol	Diglyceride	Diacylglycerol(18:4n3/20:1n9)	(2S)-1-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (11Z)-icos-11-enoate	DG(18:4w3/20:1w9)	DG(18:4n3/20:1n9)	DG(38:5)	ZBBDDOJAGFGYPL-AFXYGYGOSA-N	Diacylglycerol(38:5)	DG(18:4/20:1)	DAG(38:5)	Diacylglycerol(18:4w3/20:1w9)	O(C[C@](CO)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])C(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	1-Stearidonoyl-2-eicosenoyl-sn-glycerol	642.993	Diacylglycerol(18:4/20:1)	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,25,27,39,42H,3-5,7,9-11,13,15-16,20,22-24,26,28-38H2,1-2H3/b8-6-,14-12-,19-17-,21-18-,27-25-/t39-/m0/s1	DAG(18:4/20:1)	DAG(18:4w3/20:1w9)	C41H70O5	DAG(18:4n3/20:1n9)		chebi:18035		hmdb	HMDB07340;	;pmid	20671299;	;formula	C41H70O5
chebi:126391				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-oxo-2-phenylethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		SOGNFNBQTGOINW-IZPIQJOWSA-N	630.775	C36H46N4O6	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4	InChI=1S/C36H46N4O6/c1-25-22-40(26(2)24-41)36(44)31-21-30(38-35(43)29-15-17-37-18-16-29)13-14-32(31)46-27(3)10-8-9-19-45-33(25)23-39(4)34(42)20-28-11-6-5-7-12-28/h5-7,11-18,21,25-27,33,41H,8-10,19-20,22-24H2,1-4H3,(H,38,43)/t25-,26+,27-,33-/m0/s1		chebi:24995		lincs	LSM-37956;	;formula	C36H46N4O6
chebi:105499				2-(2,2-dimethyl-4-oxanyl)-4-(4-nitrophenyl)thiazole		C16H18N2O3S	InChI=1S/C16H18N2O3S/c1-16(2)9-12(7-8-21-16)15-17-14(10-22-15)11-3-5-13(6-4-11)18(19)20/h3-6,10,12H,7-9H2,1-2H3	DQSMZCRNWAFLGI-UHFFFAOYSA-N	318.392	CC1(CC(CCO1)C2=NC(=CS2)C3=CC=C(C=C3)[N+](=O)[O-])C				lincs	LSM-16862;	;formula	C16H18N2O3S
chebi:79250				(3R,17R)-3,17-dihydroxystearic acid		(3R,17R)-3,17-dihydroxyoctadecanoic acid	(R,R)-3,17-dihydroxyoctadecanoic acid	RYSMTHYWWFCNKH-IAGOWNOFSA-N	C18H36O4	InChI=1S/C18H36O4/c1-16(19)13-11-9-7-5-3-2-4-6-8-10-12-14-17(20)15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m1/s1	C[C@@H](O)CCCCCCCCCCCCC[C@@H](O)CC(O)=O	316.47600	(R,R)-3,17-dihydroxystearic acid		chebi:15904	chebi:61355	chebi:78954	chebi:35972		formula	C18H36O4
chebi:113686				(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		C23H37N3O3	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3CC3)[C@@H](C)CO	403.559	DVEIBRZUURAMSY-JLHGSKIFSA-N	InChI=1S/C23H37N3O3/c1-16-12-26(17(2)15-27)23(28)11-19-10-20(24(3)4)8-9-21(19)29-22(16)14-25(5)13-18-6-7-18/h8-10,16-18,22,27H,6-7,11-15H2,1-5H3/t16-,17+,22+/m1/s1		chebi:23665		lincs	LSM-25118;	;formula	C23H37N3O3
chebi:128305				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		UVSCGJDGVAXROK-GBJJYOARSA-N	InChI=1S/C37H55N3O6/c1-26-22-40(27(2)25-41)37(43)33-21-31(38-36(42)30-12-7-6-8-13-30)16-19-34(33)46-28(3)11-9-10-20-45-35(26)24-39(4)23-29-14-17-32(44-5)18-15-29/h14-19,21,26-28,30,35,41H,6-13,20,22-25H2,1-5H3,(H,38,42)/t26-,27-,28-,35+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	C37H55N3O6	637.851		chebi:24995		lincs	LSM-39860;	;formula	C37H55N3O6
chebi:37513				5H-benzocycloheptene		C1C=CC=Cc2ccccc12	InChI=1S/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h1-6,8-9H,7H2	XHVULKQHRQZNMW-UHFFFAOYSA-N	C11H10	5H-benzo[7]annulene	142.19710	1,2-benzotropilidene		chebi:37517		beilstein	2038514;	;gmelin	28193;	;formula	C11H10
chebi:64799				beta-copaene		[H][C@@]12[C@@H](CC[C@]3(C)C1C(=C)CC[C@@]23[H])C(C)C	204.35110	UPVZPMJSRSWJHQ-XIQJJJERSA-N	beta-copaene	(1S,6S,7S,8S)-1-methyl-3-methylene-8-(propan-2-yl)-tricyclo[4.4.0.0(2,7)]decane	(1S,6S,7S,8S)-8-isopropyl-1-methyl-3-methylenetricyclo[4.4.0.0(2,7)]decane	InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12-,13-,14?,15-/m0/s1	C15H24				pmid	20419721	19400802	21250484;	;metacyc	CPD-8740;	;formula	C15H24;	;reaxys	8110676
chebi:84615				(Sp)-cAMPS		Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2CO[P@@](S)(=O)O[C@H]2[C@H]1O	InChI=1S/C10H12N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(19-10)1-18-21(17,22)20-7/h2-4,6-7,10,16H,1H2,(H,17,22)(H2,11,12,13)/t4-,6-,7-,10-,21+/m1/s1	SMPNJFHAPJOHPP-LHKKBNDGSA-N	Sp-cAMPS	345.27200	(2S,4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-7-hydroxy-2-sulfanyltetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one	(Sp)-adenosine-3',5'-cyclic monophosphorothioate	C10H12N5O5PS	adenosine-3',5'-cyclic monophosphorothioate, Sp-isomer				pmid	24605759	24855888;	;formula	C10H12N5O5PS;	;reaxys	7391088
chebi:119119				2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[oxo(propylamino)methyl]amino]-2-oxanyl]-N-(2-phenylethyl)acetamide		InChI=1S/C20H31N3O4/c1-2-11-22-20(26)23-17-9-8-16(27-18(17)14-24)13-19(25)21-12-10-15-6-4-3-5-7-15/h3-7,16-18,24H,2,8-14H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17+,18+/m1/s1	C20H31N3O4	CCCNC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CC(=O)NCCC2=CC=CC=C2	377.479	UMDIUEAUIUREDG-SQNIBIBYSA-N				lincs	LSM-30568;	;formula	C20H31N3O4
chebi:52725				DY-782		BQWMYHMBFOJBQN-UHFFFAOYSA-L	InChI=1S/C39H50N2O12S3.2Na/c1-6-40(21-11-23-54(44,45)46)28-16-18-31-32(38(2,3)4)26-29(53-35(31)25-28)13-8-7-9-14-36-39(5,20-10-15-37(42)43)33-27-30(56(50,51)52)17-19-34(33)41(36)22-12-24-55(47,48)49;;/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52);;/q;2*+1/p-2	disodium 2-[5-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]-2H-chromen-2-ylidene}penta-1,3-dien-1-yl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate	878.97900	disodium 2-[5-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-2-yl}penta-2,4-dien-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	C39H48N2Na2O12S3	[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C				formula	C39H48N2Na2O12S3
chebi:46171				4-acetamidobenzoic acid		N-Acetyl-p-aminobenzoic acid	acedobene	CC(=O)Nc1ccc(cc1)C(O)=O	4-(Acetylamino)benzoic acid	4-acetamidobenzoic acid	QCXJEYYXVJIFCE-UHFFFAOYSA-N	PARA ACETAMIDO BENZOIC ACID	p-Acetylaminobenzoic acid	4-Carboxyacetanilide	p-Acetamidobenzoic acid	C9H9NO3	N-Acetyl-PABA	4-Acetylaminobenzoic acid	acedobenum	179.17270	InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)	p-Acetoaminobenzoic acid	acedoben		chebi:48470		pdbechem	TYZ;	;formula	C9H9NO3;	;cas	556-08-1;	;drugbank	DB04500;	;reaxys	390602;	;pmid	7585581	11808848
chebi:69662				Athrolide E		KCTDVWOWCJTSDH-UFGRCDDSSA-N	C27H36O8	[H][C@]12OC(=O)C(=C)[C@]([H])([C@@H]1OC(=O)CC(C)(O)CC)[C@H](OC(=O)\\C=C(/C)CC)[C@]1(C)C(=O)C=C[C@@]1([H])[C@@H]2C	1S,7R,10(H)R-4-oxo-6S-(E)-3-methyl-2-pentenoyloxy-8S-(3-hydroxy-3-methylpentanoyloxy)-pseudoguaia-2(3),11(13)-dien-9R,12-olide	488.56990	InChI=1S/C27H36O8/c1-8-14(3)12-19(29)34-24-21-16(5)25(31)35-22(15(4)17-10-11-18(28)27(17,24)7)23(21)33-20(30)13-26(6,32)9-2/h10-12,15,17,21-24,32H,5,8-9,13H2,1-4,6-7H3/b14-12+/t15-,17-,21+,22+,23-,24-,26?,27-/m0/s1				pmid	21995542;	;formula	C27H36O8
chebi:92506				2-(4-morpholinyl)-N'-[(2-nitrophenyl)-oxomethyl]-4-thiazolecarbohydrazide		377.377	C15H15N5O5S	InChI=1S/C15H15N5O5S/c21-13(10-3-1-2-4-12(10)20(23)24)17-18-14(22)11-9-26-15(16-11)19-5-7-25-8-6-19/h1-4,9H,5-8H2,(H,17,21)(H,18,22)	BOZWTOZOKMVQBH-UHFFFAOYSA-N	C1COCCN1C2=NC(=CS2)C(=O)NNC(=O)C3=CC=CC=C3[N+](=O)[O-]				lincs	LSM-2632;	;formula	C15H15N5O5S
chebi:100266				(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		552.609	InChI=1S/C23H35F3N4O6S/c1-6-9-27-22(32)30-11-15(2)20(35-5)12-29(4)21(31)18-8-7-17(10-19(18)36-13-16(30)3)28-37(33,34)14-23(24,25)26/h7-8,10,15-16,20,28H,6,9,11-14H2,1-5H3,(H,27,32)/t15-,16+,20+/m1/s1	C23H35F3N4O6S	LVUSIZZVUUASSP-GUXCAODWSA-N	CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)OC[C@@H]1C)C)OC)C		chebi:24995		lincs	LSM-11641;	;formula	C23H35F3N4O6S
chebi:126189				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		C24H31Cl2N3O5S	544.493	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	DFZXWWYSPBEGFY-XCGNWRKASA-N	InChI=1S/C24H31Cl2N3O5S/c1-15-11-29(16(2)14-30)24(31)18-6-5-7-21(27-35(4,32)33)23(18)34-22(15)13-28(3)12-17-8-9-19(25)20(26)10-17/h5-10,15-16,22,27,30H,11-14H2,1-4H3/t15-,16-,22-/m1/s1		chebi:35358		lincs	LSM-37756;	;formula	C24H31Cl2N3O5S
chebi:100200				2-[(2S,4aS,12aR)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide		InChI=1S/C30H32ClN3O6S/c1-19(20-6-4-3-5-7-20)32-29(35)17-23-11-14-26-28(40-23)18-39-27-15-10-22(16-25(27)30(36)34(26)2)33-41(37,38)24-12-8-21(31)9-13-24/h3-10,12-13,15-16,19,23,26,28,33H,11,14,17-18H2,1-2H3,(H,32,35)/t19-,23-,26-,28-/m0/s1	UIBIEJVTTJAUBZ-BPRLDMBXSA-N	C30H32ClN3O6S	598.112	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]3[C@@H](O2)COC4=C(C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)Cl)C(=O)N3C		chebi:35358		lincs	LSM-11577;	;formula	C30H32ClN3O6S
chebi:127175				1-[(2S,3S,4R)-2-(ethylaminomethyl)-4-(hydroxymethyl)-3-phenyl-1-azetidinyl]-2-(2-pyridinyl)ethanone		CCNC[C@@H]1[C@@H]([C@@H](N1C(=O)CC2=CC=CC=N2)CO)C3=CC=CC=C3	QZAZRWPPKARUII-HBFSDRIKSA-N	InChI=1S/C20H25N3O2/c1-2-21-13-17-20(15-8-4-3-5-9-15)18(14-24)23(17)19(25)12-16-10-6-7-11-22-16/h3-11,17-18,20-21,24H,2,12-14H2,1H3/t17-,18+,20+/m1/s1	C20H25N3O2	339.432				lincs	LSM-38736;	;formula	C20H25N3O2
chebi:109293				5,5-diethyl-2-hydrazinyl-1,6-dihydrobenzo[h]quinazolin-4-one		JTKNPFVJLYNBFR-UHFFFAOYSA-N	284.357	CCC1(CC2=CC=CC=C2C3=C1C(=O)N=C(N3)NN)CC	C16H20N4O	InChI=1S/C16H20N4O/c1-3-16(4-2)9-10-7-5-6-8-11(10)13-12(16)14(21)19-15(18-13)20-17/h5-8H,3-4,9,17H2,1-2H3,(H2,18,19,20,21)				lincs	LSM-20691;	;formula	C16H20N4O
chebi:29291				sulfuryl dichloride		SCl2O2	sulfuryl dichloride	134.97020	Sulfurylchlorid	ClS(Cl)(=O)=O	sulphuryl dichloride	sulfuric dichloride	YBBRCQOCSYXUOC-UHFFFAOYSA-N	Cl2O2S	dichloridodioxidosulfur	sulfuryl chloride	SO2Cl2	sulfonyl chloride	chlorosulfuric acid	sulfuric oxychloride	[SCl2O2]	sulfur dichloride dioxide	sulfonyl dichloride	InChI=1S/Cl2O2S/c1-5(2,3)4				cas	7791-25-5;	;gmelin	2256;	;formula	Cl2O2S
chebi:9446				terazosin hydrochloride dihydrate		C19H30ClN5O6	[H+].O.O.[Cl-].COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1	1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(tetrahydro-2-furoyl)piperazine monohydrochloride dihydrate	Terazosin monohydrochloride dihydrate	InChI=1S/C19H25N5O4.ClH.2H2O/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;;;/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22);1H;2*1H2	NZMOFYDMGFQZLS-UHFFFAOYSA-N	C19H25N5O4.2H2O.HCl	459.92430	6,7-dimethoxy-2-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]quinazolin-4-amine hydrochloride dihydrate				cas	70024-40-7;	;patent	US4251532	DE2831112;	;kegg	D00610;	;formula	C19H30ClN5O6	C19H25N5O4.2H2O.HCl;	;drugbank	DB01162
chebi:126309				LSM-37875		CC=CC1=CC=C(C=C1)C2[C@H]3CNC[C@@H]2N3C(=O)NC4=CC=C(C=C4)C(F)(F)F	401.426	C22H22F3N3O	InChI=1S/C22H22F3N3O/c1-2-3-14-4-6-15(7-5-14)20-18-12-26-13-19(20)28(18)21(29)27-17-10-8-16(9-11-17)22(23,24)25/h2-11,18-20,26H,12-13H2,1H3,(H,27,29)/t18-,19+,20?	NPXTWBJZYGZKSG-YOFSQIOKSA-N				lincs	LSM-37875;	;formula	C22H22F3N3O
chebi:102915				LSM-14261		InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)26-14-8-7-13-25(26)24-12-6-5-11-23(24)20-38-28(21)18-31(3)39(35,36)29-16-10-9-15-27(29)37-4/h5-16,21-22,28,33H,17-20H2,1-4H3/t21-,22-,28+/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)[C@@H](C)CO	C30H36N2O6S	552.684	IDILRECQKBLRIF-RXYILKCJSA-N		chebi:35358		lincs	LSM-14261;	;formula	C30H36N2O6S
chebi:34503				9,10-Dihydroxy-12,13-epoxyoctadecanoate		C18H34O5	9,10-Dihydroxy-12,13-epoxyoctadecanoic acid	9,10-Dihydroxy-12,13-epoxyoctadecanoate	ZOMBDDWLMOSVKT-UHFFFAOYSA-N	CCCCCC1OC1CC(O)C(O)CCCCCCCC(O)=O	InChI=1S/C18H34O5/c1-2-3-7-11-16-17(23-16)13-15(20)14(19)10-8-5-4-6-9-12-18(21)22/h14-17,19-20H,2-13H2,1H3,(H,21,22)	330.460		chebi:24654		kegg	C14837;	;formula	C18H34O5
chebi:59049				2,3,6-trinitrophenol		C6H3N3O7	2,3,6-trinitrophenol	229.10390	UPOHJPYGIYINKG-UHFFFAOYSA-N	InChI=1S/C6H3N3O7/c10-6-4(8(13)14)2-1-3(7(11)12)5(6)9(15)16/h1-2,10H	Oc1c(ccc(c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O				beilstein	3149687;	;reaxys	3149687;	;formula	C6H3N3O7
chebi:27775		chebi:12728	chebi:7874	chebi:21997		P(1),P(3)-bis(5'-adenosyl) triphosphate		Adenosine(3)triphosphate adenosine	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	5'Ap3A	756.40746	Ap3A	ApppA	InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1	Adenosine 5'-triphosphate 5'-adenosine	adenosine(5')triphospho(5')adenosine	C20H27N10O16P3	QCICUPZZLIQAPA-XPWFQUROSA-N	P1,P3-Bis(5'-adenosyl) triphosphate	P(1),P(3)-bis(5'-adenosyl) trihydrogen triphosphate	Diadenosine triphosphate	A(5')p3(5')A		chebi:63739		beilstein	603878;	;cas	56432-02-1	5959-90-0;	;pdbechem	BA3;	;kegg	C06197;	;formula	C20H27N10O16P3
chebi:40813		chebi:40807	chebi:1889		4-methoxybenzoic acid		COc1ccc(cc1)C(O)=O	ZEYHEAKUIGZSGI-UHFFFAOYSA-N	C8H8O3	4-Methoxybenzoic acid	p-methoxybenzoic acid	anisic acid	4-METHOXYBENZOIC ACID	InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)	152.14732	draconic acid	p-anisic acid	4-methoxybenzoic acid	4-Anisic acid		chebi:25238		wikipedia	P-Anisic_acid;	;pdbechem	ANN;	;kegg	C02519;	;formula	C8H8O3	152.14732;	;cas	1335-08-6	100-09-4;	;metacyc	CPD-1076;	;knapsack	C00029536;	;pmid	21619045	22770225	21848266	21443171;	;beilstein	508910;	;hmdb	HMDB01101;	;gmelin	3499;	;drugbank	DB02795;	;reaxys	508910
chebi:129295				N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3	660.867	XJDNFUDAKLJUOC-BESNRVDSSA-N	InChI=1S/C34H52N4O7S/c1-25-22-38(26(2)24-39)34(41)30-21-28(35-33(40)16-12-19-36(4)5)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-37(6)46(42,43)29-14-8-7-9-15-29/h7-9,14-15,17-18,21,25-27,32,39H,10-13,16,19-20,22-24H2,1-6H3,(H,35,40)/t25-,26-,27+,32-/m1/s1	C34H52N4O7S		chebi:24995		lincs	LSM-40846;	;formula	C34H52N4O7S
chebi:76616				3-hydroxylaurate		InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1	C12H23O3	CCCCCCCCCC(O)CC([O-])=O	beta-hydroxydodecanoate	beta-hydroxylaurate	215.30920	3-OH-C12:0(1-)	MUCMKTPAZLSKTL-UHFFFAOYSA-M	3-hydroxydodecanoate		chebi:59558	chebi:84196		formula	C12H23O3
chebi:104271				1-(3-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		ACQKEKFFNOLIKU-XHNVNVPESA-N	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C	500.607	C27H37FN4O4	InChI=1S/C27H37FN4O4/c1-6-12-32-15-18(2)25(35-5)16-31(4)26(33)23-14-22(10-11-24(23)36-17-19(32)3)30-27(34)29-21-9-7-8-20(28)13-21/h7-11,13-14,18-19,25H,6,12,15-17H2,1-5H3,(H2,29,30,34)/t18-,19-,25+/m0/s1		chebi:24995		lincs	LSM-15636;	;formula	C27H37FN4O4
chebi:117658				4,4,4-trifluoro-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		CWMFJYTZROJEEY-HNFJUSDZSA-N	622.720	C32H45F3N4O5	InChI=1S/C32H45F3N4O5/c1-22-18-39(23(2)21-40)31(42)27-17-26(37-30(41)10-13-32(33,34)35)8-9-28(27)44-24(3)7-5-6-16-43-29(22)20-38(4)19-25-11-14-36-15-12-25/h8-9,11-12,14-15,17,22-24,29,40H,5-7,10,13,16,18-21H2,1-4H3,(H,37,41)/t22-,23+,24-,29+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3		chebi:24995		lincs	LSM-29107;	;formula	C32H45F3N4O5
chebi:4250				D-tagatofuranose 1,6-bisphosphate		InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4+,5+,6?/m1/s1	RNBGYGVWRKECFJ-OEXCPVAWSA-N	D-tagatofuranose 1,6-bis(dihydrogen phosphate)	C6H14O12P2	1,6-di-O-phosphono-D-tagatofuranose	340.11568	D-Tagatose 1,6-bisphosphate	O[C@@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O		chebi:16743		kegg	C03785;	;hmdb	HMDB06872;	;pmid	14993682;	;formula	C6H14O12P2
chebi:130530				(6S,7R,8S)-8-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-7-[4-(3-pyridinyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C1COCCC1C(=O)N2C[C@@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CN=CC=C5	C24H27N3O4	InChI=1S/C24H27N3O4/c28-15-21-23(17-5-3-16(4-6-17)19-2-1-9-25-12-19)20-13-26(14-22(29)27(20)21)24(30)18-7-10-31-11-8-18/h1-6,9,12,18,20-21,23,28H,7-8,10-11,13-15H2/t20-,21-,23-/m1/s1	WGGOFDUSRSVELN-MQSCRBSSSA-N	421.490				lincs	LSM-42079;	;formula	C24H27N3O4
chebi:95266				LSM-6597		C18H14N4S2	InChI=1S/C18H14N4S2/c1-22-16(18(21)24-14-10-6-3-7-11-14)15(12-19)17(20)23-13-8-4-2-5-9-13/h2-11H,20-21H2	AVMMKRWZZLXNPR-UHFFFAOYSA-N	350.463	[C-]#[N+]C(=C(N)SC1=CC=CC=C1)C(=C(N)SC2=CC=CC=C2)C#N		chebi:35683		lincs	LSM-6597;	;formula	C18H14N4S2
chebi:67708				Talaperoxide C		JENHNTUYAQEPPI-ZLKJLUDKSA-N	C14H20O4	252.30620	CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@]12CCC3=O	InChI=1S/C14H20O4/c1-12(2)6-5-11(16)13(3)14(12)7-4-9(15)10(8-14)17-18-13/h10H,4-8H2,1-3H3/t10-,13+,14+/m0/s1	(1R,6S,9S)-2,2,6-Trimethyl-7,8-dioxatricyclo[7.3.1.0(1,6)]tridecane-5,10-dione		chebi:23482		pmid	21545109;	;formula	C14H20O4
chebi:130546				1-cyclohexyl-3-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		InChI=1S/C28H44N4O4/c1-19-15-32(20(2)18-33)27(34)14-22-13-24(30-28(35)29-23-7-5-4-6-8-23)11-12-25(22)36-26(19)17-31(3)16-21-9-10-21/h11-13,19-21,23,26,33H,4-10,14-18H2,1-3H3,(H2,29,30,35)/t19-,20+,26+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	500.674	C28H44N4O4	FKANUCVYFMQPCL-GOHWNWGWSA-N		chebi:35618		lincs	LSM-42095;	;formula	C28H44N4O4
chebi:97390				LSM-8769		C29H33FN2O5S	APRVPIVHITUHLQ-CJYOKPGZSA-N	540.648	InChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)27-14-7-6-13-26(27)25-12-5-4-9-22(25)19-37-28(20)17-31(3)38(35,36)24-11-8-10-23(30)15-24/h4-15,20-21,28,33H,16-19H2,1-3H3/t20-,21-,28+/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)F)[C@H](C)CO		chebi:35358		lincs	LSM-8769;	;formula	C29H33FN2O5S
chebi:94787				1-methyl-4-(9-thioxanthenylidene)piperidine		NZLVRVYNQYGMAB-UHFFFAOYSA-N	C19H19NS	293.428	InChI=1S/C19H19NS/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3	CN1CCC(=C2C3=CC=CC=C3SC4=CC=CC=C42)CC1				lincs	LSM-5936;	;formula	C19H19NS
chebi:118106				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[3-(4-morpholinyl)propylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		395.494	AGYKQGZRDSIEQP-BZSNNMDCSA-N	C20H33N3O5	InChI=1S/C20H33N3O5/c24-14-18-17(22-20(26)15-3-1-4-15)6-5-16(28-18)13-19(25)21-7-2-8-23-9-11-27-12-10-23/h5-6,15-18,24H,1-4,7-14H2,(H,21,25)(H,22,26)/t16-,17-,18-/m0/s1	C1CC(C1)C(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCCCN3CCOCC3				lincs	LSM-29555;	;formula	C20H33N3O5
chebi:124865				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		395.452	OQCXBRWJDZLXCP-XWPNQZOQSA-N	C22H25N3O4	InChI=1S/C22H25N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-11,13,15,18-20,26H,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18+,19-,20-/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3		chebi:25529		lincs	LSM-36307;	;formula	C22H25N3O4
chebi:105568				N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)thio]acetamide		InChI=1S/C15H15N3O3S/c19-12-7-13(20)18-15(17-12)22-8-14(21)16-11-5-4-9-2-1-3-10(9)6-11/h4-7H,1-3,8H2,(H,16,21)(H2,17,18,19,20)	317.365	C1CC2=C(C1)C=C(C=C2)NC(=O)CSC3=NC(=CC(=O)N3)O	C15H15N3O3S	UDEGUSADZDFQHJ-UHFFFAOYSA-N				lincs	LSM-16931;	;formula	C15H15N3O3S
chebi:45379		chebi:45374	chebi:38464		methylcarbamic acid		N-Methylcarbamate	Monomethyl carbamate	InChI=1S/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5)	CNC(O)=O	C2H5NO2	75.06664	N-methylcarbamic acid	Methylcarbamidsaeure	methylcarbamic acid	UFEJKYYYVXYMMS-UHFFFAOYSA-N		chebi:33709		beilstein	1738994;	;cas	6414-57-9;	;pdbechem	RGI;	;reaxys	1738994;	;formula	C2H5NO2	75.06664
chebi:95776				3-(1,3-benzodioxol-5-yl)-1-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		InChI=1S/C30H32N4O7S/c1-20-16-34(21(2)18-35)42(37,38)29-9-6-23(5-4-22-10-12-31-13-11-22)14-27(29)41-28(20)17-33(3)30(36)32-24-7-8-25-26(15-24)40-19-39-25/h6-15,20-21,28,35H,16-19H2,1-3H3,(H,32,36)/t20-,21-,28-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@H](C)CO	592.665	C30H32N4O7S	OYKBHWDUAQJSNT-UMQWNRPGSA-N				lincs	LSM-7155;	;formula	C30H32N4O7S
chebi:668				1-Phenyl-5-heptene-1,3-diyne		Benzene, 5-heptene-1,3-diynyl-	OQOPFMDMSRLRRH-NSCUHMNNSA-N	166.219	C13H10	InChI=1S/C13H10/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h2-3,6,8-9,11-12H,1H3/b3-2+	1-Phenyl-5-heptene-1,3-diyne	C\\C=C\\C#CC#Cc1ccccc1				cas	13678-98-3;	;kegg	C08457;	;knapsack	C00001291;	;formula	C13H10
chebi:121144				N-[4-[oxo(1-piperidinyl)methyl]phenyl]-2-thiophenecarboxamide		C17H18N2O2S	MCAIPVUGMRIXBJ-UHFFFAOYSA-N	C1CCN(CC1)C(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CS3	InChI=1S/C17H18N2O2S/c20-16(15-5-4-12-22-15)18-14-8-6-13(7-9-14)17(21)19-10-2-1-3-11-19/h4-9,12H,1-3,10-11H2,(H,18,20)	314.404				lincs	LSM-32587;	;formula	C17H18N2O2S
chebi:128356				(6S,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C28H29FN2O3	InChI=1S/C28H29FN2O3/c29-23-14-12-22(13-15-23)28(34)30-16-24-27(25(18-32)31(24)26(33)17-30)21-10-8-20(9-11-21)7-3-6-19-4-1-2-5-19/h8-15,19,24-25,27,32H,1-2,4-6,16-18H2/t24-,25+,27-/m1/s1	460.541	XFRFIHVPRYILDM-CMTIAEDTSA-N	C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F				lincs	LSM-39911;	;formula	C28H29FN2O3
chebi:96124				(2S)-2-[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		HVNBSBCCDAKDPU-TYBLODHISA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO	500.656	InChI=1S/C26H36N4O4S/c1-20-16-30(21(2)19-31)35(32,33)26-9-8-22(7-6-14-28(3)4)15-24(26)34-25(20)18-29(5)17-23-10-12-27-13-11-23/h8-13,15,20-21,25,31H,14,16-19H2,1-5H3/t20-,21+,25-/m1/s1	C26H36N4O4S		chebi:35618		lincs	LSM-7503;	;formula	C26H36N4O4S
chebi:63853				beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp		CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](COS(O)(=O)=O)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O	beta-D-Gal-(1->4)-beta-D-GlcNAc6S-(1->3)-D-Gal	InChI=1S/C20H35NO19S/c1-5(24)21-9-12(27)16(39-20-14(29)13(28)10(25)6(2-22)37-20)8(4-35-41(32,33)34)38-19(9)40-17-11(26)7(3-23)36-18(31)15(17)30/h6-20,22-23,25-31H,2-4H2,1H3,(H,21,24)(H,32,33,34)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18?,19+,20+/m1/s1	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-D-galactopyranose	Gal-GlcNAc(S)-Gal	625.55200	C20H35NO19S	VFAZNUKPHBTWMU-DYAHILLTSA-N		chebi:37909		kegg	G08421;	;formula	C20H35NO19S
chebi:43622				ethyl 4-\{3-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]propoxy\}benzoate		[H]c1c([H])c(c([H])c([H])c1OC([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])N(c2nnc(c([H])c2[H])C([H])([H])[H])C([H])([H])C1([H])[H])C(=O)OC([H])([H])C([H])([H])[H]	ethyl 4-{3-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]propoxy}benzoate	(METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETATE	UEIUDEUUVLYRFV-UHFFFAOYSA-N	383.48408	InChI=1S/C22H29N3O3/c1-3-27-22(26)19-7-9-20(10-8-19)28-16-4-5-18-12-14-25(15-13-18)21-11-6-17(2)23-24-21/h6-11,18H,3-5,12-16H2,1-2H3	C22H29N3O3		chebi:36054		pdbechem	J78;	;formula	C22H29N3O3
chebi:6073				Isradipine		Isradipine	C19H21N3O5	DynaCirc (TN)				cas	75695-93-1;	;kegg	D00349;	;formula	C19H21N3O5
chebi:46833				2-carboxypyridine-3-carboxylate		C7H4NO4	2-carboxypyridine-3-carboxylate	2-carboxynicotinate	166.11150	InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1	GJAWHXHKYYXBSV-UHFFFAOYSA-M	OC(=O)c1ncccc1C([O-])=O		chebi:46828		gmelin	562526;	;formula	C7H4NO4
chebi:122765				2,2,2-trifluoro-N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C20H30F3N3O5S	PLIZPBUQBLYJFD-QWQRMKEZSA-N	InChI=1S/C20H30F3N3O5S/c1-13-9-25(3)14(2)11-31-17-8-15(24-32(28,29)12-20(21,22)23)6-7-16(17)19(27)26(4)10-18(13)30-5/h6-8,13-14,18,24H,9-12H2,1-5H3/t13-,14+,18-/m1/s1	481.531	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-34208;	;formula	C20H30F3N3O5S
chebi:72489				Dnp-Sar-Gln		DNP-Sar	VQGOACFEXZKOMM-VIFPVBQESA-N	N-(2,4-dinitrophenyl)-N-sarcosinyl-L-glutamine	InChI=1S/C14H17N5O8/c1-17(7-13(21)16-9(14(22)23)3-5-12(15)20)10-4-2-8(18(24)25)6-11(10)19(26)27/h2,4,6,9H,3,5,7H2,1H3,(H2,15,20)(H,16,21)(H,22,23)/t9-/m0/s1	N-(2,4-dinitrophenyl)-N-methylglycyl-L-glutamine	383.31350	CN(CC(=O)N[C@@H](CCC(N)=O)C(O)=O)c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O	C14H17N5O8		chebi:46761		pmid	22877585;	;formula	C14H17N5O8
chebi:95359				(2S,3R)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine		AUVVAXYIELKVAI-ZQPXZEHVSA-N	480.640	InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25?/m0/s1	C29H40N2O4	CC[C@H]1CN2CCC3=CC(=C(C=C3C2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC				lincs	LSM-6738;	;formula	C29H40N2O4
chebi:78224				1-alkyl-2-acylglycero-3-phosphoserine(1-)		C7H11NO9PR2	[NH3+][C@@H](COP([O-])(=O)OCC(CO[*])OC([*])=O)C([O-])=O	1-alkyl-2-acyl-glycero-3-phosphoserine		chebi:78225		formula	C7H11NO9PR2
chebi:36185				ergotaman		419.56262	[H][C@@]1(CN2CCN3CCC[C@@]3([H])[C@]2([H])O1)NC[C@H]1CN(C)[C@]2([H])Cc3c[nH]c4cccc(C2=C1)c34	C25H33N5O	UDPQLCFGLBGHDF-IZKMSSHQSA-N	ergotaman	InChI=1S/C25H33N5O/c1-28-14-16(10-19-18-4-2-5-20-24(18)17(13-26-20)11-22(19)28)12-27-23-15-30-9-8-29-7-3-6-21(29)25(30)31-23/h2,4-5,10,13,16,21-23,25-27H,3,6-9,11-12,14-15H2,1H3/t16-,21-,22+,23+,25-/m0/s1				formula	C25H33N5O
chebi:88361				N-(naphthyl)carboxamide		N-(naphthyl)carboxamides	amidonaphthylene	amidonaphthylenes	N-(naphthyl)amide	N-naphthylcarboxamides	N-naphthylcarboxamide	N-(naphthyl)amides		chebi:37622		formula	
chebi:36912				cyclooctaselenium		Se8	631.68000	octaselenium	[Se]1[Se][Se][Se][Se][Se][Se][Se]1	JWMKWLJGSKAGLH-UHFFFAOYSA-N	cyclooctaselenium	InChI=1S/Se8/c1-2-4-6-8-7-5-3-1	octaselenocane				cas	12597-33-0;	;gmelin	3146;	;formula	Se8
chebi:87358				alizarin red S		Alizarin	Sodium alizarinesulfonate	[Na+].Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1S([O-])(=O)=O	Sodium alizarin-3-sulfonate	HFVAFDPGUJEFBQ-UHFFFAOYSA-M	sodium 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate	C14H7NaO7S	Alizarine S	mordant red 3	InChI=1S/C14H8O7S.Na/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18;/h1-5,17-18H,(H,19,20,21);/q;+1/p-1	Acid Red Alizarine	C.I. 58005	Alizarin carmine	Alizarine Red S sodium salt	Sodium 3,4-dihydroxyanthraquinone-2-sulfonate	9,10-Dihydro-3,4-dihydroxy-9,10-dioxo-2-anthracenesulfonic acid monosodium salt	Alizarin-3-sulfonate sodium salt	342.25600				cas	130-22-3;	;pmid	25634144	25497981	26140902	25757659	26148272	25586588	24737707	25494684	26187425	26113233	25294891	25720983	25956591	26121850	26004519	26179832	25675012	25809455;	;formula	C14H7NaO7S;	;reaxys	4117090
chebi:126732				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-methyl-4-imidazolyl)sulfonyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C27H40N6O7S/c1-19-14-33(20(2)17-34)27(36)22-13-21(29-25(35)7-8-32-9-11-39-12-10-32)5-6-23(22)40-24(19)15-31(4)41(37,38)26-16-30(3)18-28-26/h5-6,13,16,18-20,24,34H,7-12,14-15,17H2,1-4H3,(H,29,35)/t19-,20-,24-/m0/s1	HSFMJJCZPAZGBY-SKPFHBQLSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@@H](C)CO	C27H40N6O7S	592.710				lincs	LSM-38295;	;formula	C27H40N6O7S
chebi:76396				cis-diammine[bis(dGMP)]platinum		C20H34N12O14P2Pt	InChI=1S/2C10H14N5O7P.2H3N.Pt/c2*11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20;;;/h2*3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17);2*1H3;/t2*4-,5+,6+;;;/m00.../s1	Nc1nc2N(C=[N](c2c(=O)[nH]1)[Pt](N)(N)[N]1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c2nc(N)[nH]c(=O)c12)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1	cis-Pt(NH3)2[5'-dGMP-N7]2	JSTRIVKVIOQLKU-GTRQWBECSA-N	(SP-4-2)-diammine[bis(2'-deoxy-5'-guanylic acid-kappaN(7))]platinum	cis-diammine[bis(2'-deoxy-5'-guanylic acid-kappaN(7))]platinum(II)	923.58700				pmid	1855275;	;formula	C20H34N12O14P2Pt
chebi:64011		chebi:64015		(3Z)-2-oxohex-3-enedioate		156.09300	(3Z)-2-oxohex-3-enedioate	InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1-	(3Z)-5-oxohex-3-enedioate	[O-]C(=O)C\\C=C/C(=O)C([O-])=O	C6H4O5	QTHJXLFFFTVYJC-UPHRSURJSA-L		chebi:64928		formula	C6H4O5	156.09300
chebi:105872				1-[[4-[[[(4-chloro-3-fluoroanilino)-sulfanylidenemethyl]amino]methyl]phenyl]methyl]-3-(4-chloro-3-fluorophenyl)thiourea		C1=CC(=CC=C1CNC(=S)NC2=CC(=C(C=C2)Cl)F)CNC(=S)NC3=CC(=C(C=C3)Cl)F	511.441	InChI=1S/C22H18Cl2F2N4S2/c23-17-7-5-15(9-19(17)25)29-21(31)27-11-13-1-2-14(4-3-13)12-28-22(32)30-16-6-8-18(24)20(26)10-16/h1-10H,11-12H2,(H2,27,29,31)(H2,28,30,32)	AGOYBDGDMVYPKN-UHFFFAOYSA-N	C22H18Cl2F2N4S2				lincs	LSM-17233;	;formula	C22H18Cl2F2N4S2
chebi:42782				L-idopyranose 6-monomycolate		BVARSKHQNMUXIB-WOUBZNJSSA-N	6-O-[(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoyl]-alpha-L-idopyranose	1047.70180	CCCCCCCCCCCCCCCCCC\\C=C/CCCCCCCC\\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	C66H126O8	glucose monomycolate	InChI=1S/C66H126O8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-53-55-57-60(67)59(56-54-52-10-8-6-4-2)65(71)73-58-61-62(68)63(69)64(70)66(72)74-61/h24-25,34-35,59-64,66-70,72H,3-23,26-33,36-58H2,1-2H3/b25-24-,35-34-/t59-,60-,61+,62-,63+,64-,66-/m1/s1				pdb	1UQS;	;pdbechem	GMM;	;pmid	14764708;	;formula	C66H126O8
chebi:93858				2-[4-[(3-chloro-4-methoxyanilino)-oxomethyl]phenoxy]propanoic acid		InChI=1S/C17H16ClNO5/c1-10(17(21)22)24-13-6-3-11(4-7-13)16(20)19-12-5-8-15(23-2)14(18)9-12/h3-10H,1-2H3,(H,19,20)(H,21,22)	349.766	CC(C(=O)O)OC1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)OC)Cl	ALLQFJGMILKBRY-UHFFFAOYSA-N	C17H16ClNO5		chebi:22702		lincs	LSM-4422;	;formula	C17H16ClNO5
chebi:75808				myricetin 5-O-glucuronide		XGWJLEVLXQJUCL-JENRNSKYSA-N	myricetin 5-O-beta-D-glucopyranosiduronic acid	494.35920	3,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-5-yl beta-D-glucopyranosiduronic acid	C21H18O14	O[C@H]1[C@H](Oc2cc(O)cc3oc(-c4cc(O)c(O)c(O)c4)c(O)c(=O)c23)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	myricetin 5-O-beta-D-glucoronopyranoside	InChI=1S/C21H18O14/c22-6-3-9-11(10(4-6)34-21-17(30)14(27)16(29)19(35-21)20(31)32)13(26)15(28)18(33-9)5-1-7(23)12(25)8(24)2-5/h1-4,14,16-17,19,21-25,27-30H,(H,31,32)/t14-,16-,17+,19-,21+/m0/s1		chebi:28802	chebi:75806		formula	C21H18O14
chebi:65097				2-hydroxypalmitate		InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1	2-hydroxyhexadecanoate	JGHSBPIZNUXPLA-UHFFFAOYSA-M	271.41550	CCCCCCCCCCCCCCC(O)C([O-])=O	C16H31O3		chebi:76176		pmid	25041144	10777549;	;formula	C16H31O3;	;metacyc	CPD-8475
chebi:127483				(1S)-2-benzoyl-1-(hydroxymethyl)-7-methoxy-N-propyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C26H30N4O4/c1-3-11-27-25(33)29-14-26(15-29)16-30(24(32)17-7-5-4-6-8-17)21(13-31)23-22(26)19-10-9-18(34-2)12-20(19)28-23/h4-10,12,21,28,31H,3,11,13-16H2,1-2H3,(H,27,33)/t21-/m1/s1	C26H30N4O4	462.542	BMCDYGKMUWCUEK-OAQYLSRUSA-N	CCCNC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5=CC=CC=C5				lincs	LSM-39041;	;formula	C26H30N4O4
chebi:89137				PI(20:3(5Z,8Z,11Z)/20:3(5Z,8Z,11Z))		Phosphatidylinositol(20:3w9/20:3w9)	PI(20:3w9/20:3w9)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])(O)=O	911.151	LJEBGLSLXVEYMV-FTIARRKHSA-N	PI(40:6)	Phosphatidylinositol(20:3n9/20:3n9)	Phosphatidylinositol(40:6)	[(2R)-2,3-bis[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	1,2-Dimeadoyl-rac-glycero-3-phosphoinositol	InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,23-26,29-32,41,44-49,52-56H,3-16,21-22,27-28,33-40H2,1-2H3,(H,57,58)/b19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	PI(20:3/20:3)	PIno(20:3n9/20:3n9)	1,2-Di(5Z,8Z,11Z-eicosatrienoyl)-rac-glycero-3-phospho-(1'-myo-inositol)	C49H83O13P	PIno(20:3/20:3)	PI(20:3n9/20:3n9)	PIno(20:3w9/20:3w9)	Phosphatidylinositol(20:3/20:3)	PIno(40:6)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09884;	;metacyc	Phosphatidylinositols;	;formula	C49H83O13P;	;pmid	20671299
chebi:89859				S-3-oxodecanoyl cysteamine		InChI=1S/C12H23NO2S/c1-2-3-4-5-6-7-11(14)10-12(15)16-9-8-13/h2-10,13H2,1H3	C12H23NO2S	CCCCCCCC(=O)CC(=O)SCCN	245.383	LGPPHMDEKCAPLE-UHFFFAOYSA-N	1-[(2-aminoethyl)sulfanyl]decane-1,3-dione				hmdb	HMDB59773;	;pmid	22279428;	;formula	C12H23NO2S
chebi:92977				5-(2-fluorophenyl)-8-quinolinol		C1=CC=C(C(=C1)C2=C3C=CC=NC3=C(C=C2)O)F	C15H10FNO	AZMPNDKCBUEXJV-UHFFFAOYSA-N	239.245	InChI=1S/C15H10FNO/c16-13-6-2-1-4-11(13)10-7-8-14(18)15-12(10)5-3-9-17-15/h1-9,18H				lincs	LSM-3242;	;formula	C15H10FNO
chebi:124182				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		InChI=1S/C31H43N3O4/c1-22-18-34(23(2)21-35)31(37)27-17-26(32-30(36)16-24-10-6-4-7-11-24)14-15-28(27)38-29(22)20-33(3)19-25-12-8-5-9-13-25/h4,6-7,10-11,14-15,17,22-23,25,29,35H,5,8-9,12-13,16,18-21H2,1-3H3,(H,32,36)/t22-,23+,29-/m1/s1	WNQBBBBVHQGMNA-RLPNJSHFSA-N	C31H43N3O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	521.692		chebi:22160		lincs	LSM-35624;	;formula	C31H43N3O4
chebi:8041				phantomolin		[H][C@@]12O[C@@](OCC)(\\C=C(C)/C[C@H](OC(=O)C(C)=C)[C@@]3([H])C(=C)C(=O)O[C@]13[H])C=C2C	InChI=1S/C21H26O6/c1-7-24-21-9-12(4)8-15(25-19(22)11(2)3)16-14(6)20(23)26-18(16)17(27-21)13(5)10-21/h9-10,15-18H,2,6-8H2,1,3-5H3/b12-9-/t15-,16+,17-,18-,21-/m0/s1	(3aR,4S,6Z,8S,11S,11aS)-8-ethoxy-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,11,11a-octahydro-8,11-epoxycyclodeca[b]furan-4-yl 2-methylprop-2-enoate	YNGLXZUKGYZCFL-YUZMFRNZSA-N	Phantomolin	374.42750	C21H26O6		chebi:73011	chebi:37581	chebi:37407	chebi:51702		kegg	C09527;	;formula	C21H26O6;	;cas	55306-08-6;	;pmid	7411406;	;knapsack	C00003348;	;reaxys	1663128
chebi:84378				2-hydroxypentacosanoate		397.65530	C25H49O3	CCCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O	CUSDWPFQTXVFJL-UHFFFAOYSA-M	InChI=1S/C25H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(26)25(27)28/h24,26H,2-23H2,1H3,(H,27,28)/p-1	2-hydroxypentacosanoate	2-OH-C25:0(1-)		chebi:76176	chebi:58950		formula	C25H49O3
chebi:27760		chebi:21384	chebi:6297		L-selenocystathionine		L,L-selenocystathionine	(2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]selanyl}butanoic acid	N[C@@H](CC[Se]C[C@H](N)C(O)=O)C(O)=O	C7H14N2O4Se	ZNWYDQPOUQRDLY-WHFBIAKZSA-N	269.16000	InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1		chebi:26630		kegg	C05699;	;pmid	20387001;	;formula	C7H14N2O4Se;	;reaxys	2371675
chebi:113870				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-tetrazolyl)acetamide		PROAVNUGSAEHPP-BKZGZDJESA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	InChI=1S/C33H39N7O5/c1-23-17-40(24(2)21-41)33(43)16-26-15-27(35-32(42)20-39-22-34-36-37-39)11-14-30(26)45-31(23)19-38(3)18-25-9-12-29(13-10-25)44-28-7-5-4-6-8-28/h4-15,22-24,31,41H,16-21H2,1-3H3,(H,35,42)/t23-,24+,31+/m0/s1	C33H39N7O5	613.708		chebi:35618		lincs	LSM-25302;	;formula	C33H39N7O5
chebi:131284				N-[[1-(4-fluorophenyl)-2,5-dimethyl-3-pyrrolyl]methylideneamino]carbamic acid methyl ester		C15H16FN3O2	IKASPFLUPXITON-UHFFFAOYSA-N	CC1=CC(=C(N1C2=CC=C(C=C2)F)C)C=NNC(=O)OC	289.305	InChI=1S/C15H16FN3O2/c1-10-8-12(9-17-18-15(20)21-3)11(2)19(10)14-6-4-13(16)5-7-14/h4-9H,1-3H3,(H,18,20)				lincs	LSM-27964;	;formula	C15H16FN3O2
chebi:129482				(6S,7S,8S)-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		MEZRSQVRRGLIAD-LGVFNWMJSA-N	C24H31N3O4	425.522	InChI=1S/C24H31N3O4/c1-2-3-4-5-18-6-8-19(9-7-18)24-20-14-26(16-23(30)27(20)21(24)17-28)22(29)15-25-10-12-31-13-11-25/h6-9,20-21,24,28H,2-3,10-17H2,1H3/t20-,21-,24+/m1/s1	CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CN4CCOCC4				lincs	LSM-41033;	;formula	C24H31N3O4
chebi:91183				1-(4-\{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy\}-3,5-dimethoxyphenyl)propane-1,2,3-triol		C=1C(=C(C(=CC1C(C(CO)O)O)OC)OC(CO)C(O)C=2C=C(C(=CC2)O)OC)OC	C21H28O10	1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)propane-1,2,3-triol	440.442	NVVRMRVCLWOKDH-UHFFFAOYSA-N	G(8-O-4)S Glycerol	InChI=1S/C21H28O10/c1-28-15-6-11(4-5-13(15)24)20(27)18(10-23)31-21-16(29-2)7-12(8-17(21)30-3)19(26)14(25)9-22/h4-8,14,18-20,22-27H,9-10H2,1-3H3		chebi:15734	chebi:35681	chebi:51681		pmid	25457500;	;formula	C21H28O10;	;reaxys	22346406
chebi:104980				1-[(6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methylideneamino]-3-propan-2-ylthiourea		InChI=1S/C14H23N3S/c1-9(2)16-13(18)17-15-8-10-5-6-11-7-12(10)14(11,3)4/h5,8-9,11-12H,6-7H2,1-4H3,(H2,16,17,18)	265.419	C14H23N3S	CC(C)NC(=S)NN=CC1=CCC2CC1C2(C)C	CFIYJXLBYHAXKF-UHFFFAOYSA-N				lincs	LSM-16343;	;formula	C14H23N3S
chebi:189635				N,O-dimethylserotonin		5-Methoxy-N-methyltryptamine	5-methoxy-3-(2-methylamino)ethylindole	InChI=1S/C12H16N2O/c1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12/h3-4,7-8,13-14H,5-6H2,1-2H3	5-methoxy-N-methyl-1H-indole-3-ethanamine	2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine	204.26820	CNCCc1c[nH]c2ccc(OC)cc12	C12H16N2O	NFDDCRIHMZGWBP-UHFFFAOYSA-N				cas	2009-03-2;	;beilstein	160626;	;formula	C12H16N2O
chebi:119155				N-[(2S,3S,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide		C1C[C@@H]([C@H](O[C@H]1CC(=O)NCC2=CC=CC=C2F)CO)NC(=O)C3=NC=CN=C3	MINIXHYBIVPWCS-UWWQBHOKSA-N	C20H23FN4O4	InChI=1S/C20H23FN4O4/c21-15-4-2-1-3-13(15)10-24-19(27)9-14-5-6-16(18(12-26)29-14)25-20(28)17-11-22-7-8-23-17/h1-4,7-8,11,14,16,18,26H,5-6,9-10,12H2,(H,24,27)(H,25,28)/t14-,16+,18-/m1/s1	402.420				lincs	LSM-30604;	;formula	C20H23FN4O4
chebi:33527				ribonate				chebi:33869		
chebi:44912				N,N'-bis(3-methylbenzyl)pyrimidine-4,6-dicarboxamide		374.43584	[H]N(C(=O)c1nc([H])nc(c1[H])C(=O)N([H])C([H])([H])c1c([H])c([H])c([H])c(c1[H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c(c1[H])C([H])([H])[H]	GTBUZLPQANSGGE-UHFFFAOYSA-N	N,N'-bis(3-methylbenzyl)pyrimidine-4,6-dicarboxamide	N,N'-BIS(3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE	InChI=1S/C22H22N4O2/c1-15-5-3-7-17(9-15)12-23-21(27)19-11-20(26-14-25-19)22(28)24-13-18-8-4-6-16(2)10-18/h3-11,14H,12-13H2,1-2H3,(H,23,27)(H,24,28)	C22H22N4O2		chebi:48438		pdbechem	PB3;	;formula	C22H22N4O2
chebi:64179				3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc		CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](OC(C)=O)[C@H]2NC(C)=O)C(O)=O)[C@@H]1OC(C)=O)C(O)=O	ZKHOBQRRCAJVAX-DZGFSUOXSA-N	2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl-(1->4)-2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronic acid	3-O-Ac-alpha-D-GalANAc-(1->4)-3-O-Ac-alpha-D-GalANAc	InChI=1S/C20H28N2O15/c1-5(23)21-9-13(34-8(4)26)15(16(18(30)31)35-19(9)32)37-20-10(22-6(2)24)12(33-7(3)25)11(27)14(36-20)17(28)29/h9-16,19-20,27,32H,1-4H3,(H,21,23)(H,22,24)(H,28,29)(H,30,31)/t9-,10-,11-,12-,13-,14+,15-,16+,19+,20-/m1/s1	[4)-3-O-Ac-alpha-D-GalpANAc(1->]2	2-acetamido-4-O-(2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl)-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronic acid	536.44070	C20H28N2O15		chebi:63436		pmid	22095754;	;formula	C20H28N2O15
chebi:118663				N-[(3-fluorophenyl)methyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		ORVKPQZRJOTCIB-AABGKKOBSA-N	InChI=1S/C23H23F4N3O4/c24-16-3-1-2-14(10-16)12-28-21(32)11-18-8-9-19(20(13-31)34-18)30-22(33)29-17-6-4-15(5-7-17)23(25,26)27/h1-10,18-20,31H,11-13H2,(H,28,32)(H2,29,30,33)/t18-,19+,20+/m1/s1	C23H23F4N3O4	C1=CC(=CC(=C1)F)CNC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	481.441				lincs	LSM-30112;	;formula	C23H23F4N3O4
chebi:89227				PG(16:0/20:3(5Z,8Z,11Z))		773.030	Phosphatidylglycerol(36:3)	1-Hexadecanoyl-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-glycerol)	GPG(16:0/20:3w9)	GPG(36:3)	PG(36:3)	Phosphatidylglycerol(16:0/20:3w9)	1-Palmitoyl-2-meadoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(16:0/20:3n9)	C42H77O10P	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	GPG(16:0/20:3)	PG(16:0/20:3)	[(2S)-2,3-dihydroxypropoxy][(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic acid	PG(16:0/20:3n9)	GPG(16:0/20:3n9)	PG(16:0/20:3w9)	NDGDVGUDTIGKCF-PSQQFKKASA-N	Phosphatidylglycerol(16:0/20:3)	InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,20,22,26,28,39-40,43-44H,3-16,19,21,23-25,27,29-38H2,1-2H3,(H,47,48)/b18-17-,22-20-,28-26-/t39-,40+/m0/s1		chebi:17517		hmdb	HMDB10578;	;pmid	20671299;	;formula	C42H77O10P
chebi:97680				3-chloro-N-[(2R,3R)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide		C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC	InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-7-5-6-19(24)12-21)22(32-4)14-25(3)33(28,29)20-10-8-18(23)9-11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17-,22+/m1/s1	C22H30Cl2N2O6S2	JTCZGLOUSBJUER-YVHKJVDXSA-N	553.522		chebi:35358		lincs	LSM-9059;	;formula	C22H30Cl2N2O6S2
chebi:66430				schiprolactone A		XVPNHPJRBZKAFN-ABHCLWBLSA-N	(1S)-1-[(2R)-4-oxo-3-oxabicyclo[3.1.1]hept-2-yl]-1-[(3S,3aR,11aR,13bR)-3a,11,11,13b-tetramethyl-9-oxo-1,2,3,3a,4,5,9,11,11a,12,13,13b-dodecahydroindeno[5',4':4,5]cyclohepta[1,2-c]oxepin-3-yl]ethyl acetate	[H][C@]1(OC(=O)C2CC1C2)[C@@](C)(OC(C)=O)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)C=C1C=CC(=O)OC(C)(C)[C@]1([H])CC3	InChI=1S/C32H42O6/c1-18(33)37-32(6,27-21-16-22(17-21)28(35)36-27)25-12-14-30(4)24-9-8-23-19(7-10-26(34)38-29(23,2)3)15-20(24)11-13-31(25,30)5/h7,10,15,21-23,25,27H,8-9,11-14,16-17H2,1-6H3/t21?,22?,23-,25+,27-,30+,31-,32+/m1/s1	522.67230	C32H42O6		chebi:47622	chebi:25000		reaxys	9743998;	;formula	C32H42O6;	;pmid	14661856
chebi:118				(-)-Sparticarpin		COc1cc2OC[C@@H]3[C@@H](Oc4cc(O)ccc34)c2cc1OC	300.307	InChI=1S/C17H16O5/c1-19-15-6-11-13(7-16(15)20-2)21-8-12-10-4-3-9(18)5-14(10)22-17(11)12/h3-7,12,17-18H,8H2,1-2H3/t12-,17-/m0/s1	QXSOYBBYHNOUSH-SJCJKPOMSA-N	(-)-Sparticarpin	C17H16O5		chebi:26377		cas	73793-85-8;	;kegg	C10531;	;knapsack	C00002574;	;formula	C17H16O5
chebi:28321		chebi:5081	chebi:24047		flavonol 3-O-D-xylosyl-D-galactoside		4-oxo-2-phenyl-4H-chromen-3-yl 6-O-D-xylopyranosyl-D-galactopyranoside	InChI=1S/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2/t14-,16-,18+,19+,20+,21-,22-,25?,26?/m1/s1	Flavonol 3-O-D-xylosylgalactoside	C26H28O12	O[C@@H]1COC(OC[C@H]2OC(Oc3c(oc4ccccc4c3=O)-c3ccccc3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O	QBUWNMMELNULIT-OFIMPLMVSA-N	532.49332				kegg	C04193;	;formula	C26H28O12
chebi:67437				Euparin		InChI=1S/C13H12O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4-6,15H,1H2,2-3H3	OPUFDNZTKHPZHM-UHFFFAOYSA-N	216.23260	5-acetyl-6-hydroxy-2-isopropenylbenzofuran	CC(=C)c1cc2cc(C(C)=O)c(O)cc2o1	C13H12O3	1-(6-Hydroxy-2-(1-methylethenyl)-5-benzofuranyl)ethanone				cas	532-48-9;	;lincs	LSM-20971;	;pmid	21391659;	;formula	C13H12O3
chebi:107094				N-[2-(1-naphthalenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide		WDSLCEDNJCJNNN-UHFFFAOYSA-N	C20H13N5O2	InChI=1S/C20H13N5O2/c26-19(18-21-11-22-25-18)23-13-8-9-17-16(10-13)24-20(27-17)15-7-3-5-12-4-1-2-6-14(12)15/h1-11H,(H,23,26)(H,21,22,25)	C1=CC=C2C(=C1)C=CC=C2C3=NC4=C(O3)C=CC(=C4)NC(=O)C5=NC=NN5	355.350				lincs	LSM-18448;	;formula	C20H13N5O2
chebi:65430				ardisiphenol A		DHSHIDBWARFSDH-UHFFFAOYSA-N	InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(25)18-22(26)23(20)27-19(2)24/h17-18,25-26H,3-16H2,1-2H3	378.54540	6-pentadecyl-1,2,4-trihydroxybenzene-1-O-acetate	2,4-dihydroxy-6-pentadecylphenyl acetate	C23H38O4	CCCCCCCCCCCCCCCc1cc(O)cc(O)c1OC(C)=O		chebi:47622		pmid	11767097	12419914;	;formula	C23H38O4;	;reaxys	9091373
chebi:38713				5-phenylisoxazol-3-ol		Oc1cc(on1)-c1ccccc1	161.15742	AFVFIJAYAFTQRB-UHFFFAOYSA-N	5-Phenyl-3(2H)-isoxazolone	5-phenyl-1,2-oxazol-3-ol	5-phenylisoxazol-3(2H)-one	C9H7NO2	InChI=1S/C9H7NO2/c11-9-6-8(12-10-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)				cas	939-05-9;	;beilstein	743259;	;formula	C9H7NO2
chebi:19226				2'-O-methyl-5-methyluridine		272.25450	C11H16N2O6	YHRRPHCORALGKQ-FDDDBJFASA-N	InChI=1S/C11H16N2O6/c1-5-3-13(11(17)12-9(5)16)10-8(18-2)7(15)6(4-14)19-10/h3,6-8,10,14-15H,4H2,1-2H3,(H,12,16,17)/t6-,7-,8-,10-/m1/s1	tm	5-methyl-2'-O-methyluridine	CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O	2'-O-Methylribothymidine		chebi:25347		cas	55486-09-4;	;pmid	10793657	528973;	;formula	C11H16N2O6;	;reaxys	6606922
chebi:66039				15-hydroxy-tetracosa-6,9,12,16,18-pentaenoic acid		C24H38O3	15-HTPE	WCPFNHAOKQUJEV-YQUHDJBSSA-N	374.55670	CCCCC\\C=C/C=C/C(O)C\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O	(6Z,9Z,12Z,16E,18Z)-15-hydroxytetracosa-6,9,12,16,18-pentaenoic acid	InChI=1S/C24H38O3/c1-2-3-4-5-11-14-17-20-23(25)21-18-15-12-9-7-6-8-10-13-16-19-22-24(26)27/h7-11,14-15,17-18,20,23,25H,2-6,12-13,16,19,21-22H2,1H3,(H,26,27)/b9-7-,10-8-,14-11-,18-15-,20-17+		chebi:15904	chebi:61121	chebi:26208	chebi:35681		pmid	19036594;	;formula	C24H38O3;	;reaxys	19306313
chebi:123311				N-[[(5-bromo-6-methyl-2-pyridinyl)amino]-sulfanylidenemethyl]-2-(2-chlorophenoxy)acetamide		C15H13BrClN3O2S	414.706	CC1=C(C=CC(=N1)NC(=S)NC(=O)COC2=CC=CC=C2Cl)Br	ZBORWMGMPYPADV-UHFFFAOYSA-N	InChI=1S/C15H13BrClN3O2S/c1-9-10(16)6-7-13(18-9)19-15(23)20-14(21)8-22-12-5-3-2-4-11(12)17/h2-7H,8H2,1H3,(H2,18,19,20,21,23)		chebi:35618		lincs	LSM-34754;	;formula	C15H13BrClN3O2S
chebi:4966				Fagaramide		InChI=1S/C14H17NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3-7,10H,8-9H2,1-2H3,(H,15,16)/b6-4+	CC(C)CNC(=O)\\C=C\\c1ccc2OCOc2c1	C14H17NO3	WKWYNAMJWDRHBP-GQCTYLIASA-N	247.290	Fagaramide		chebi:23247		cas	495-86-3;	;kegg	C10455;	;knapsack	C00002742;	;formula	C14H17NO3
chebi:115465				2-[[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-[1-oxo-2-[[oxo(thiophen-2-yl)methyl]amino]ethyl]amino]acetic acid ethyl ester		InChI=1S/C23H29N3O5S2/c1-2-31-20(28)15-26(19(27)14-24-22(29)18-11-7-13-33-18)21(17-10-6-12-32-17)23(30)25-16-8-4-3-5-9-16/h6-7,10-13,16,21H,2-5,8-9,14-15H2,1H3,(H,24,29)(H,25,30)	491.627	JQGGJWOZKVGIAX-UHFFFAOYSA-N	C23H29N3O5S2	CCOC(=O)CN(C(C1=CC=CS1)C(=O)NC2CCCCC2)C(=O)CNC(=O)C3=CC=CS3		chebi:16670		lincs	LSM-26922;	;formula	C23H29N3O5S2
chebi:115619				2,4-dimethyl-5-furo[3,2-b]pyrrolecarboxylic acid [3-methyl-1-oxo-1-(2-oxolanylmethylamino)butan-2-yl] ester		362.421	C19H26N2O5	CC1=CC2=C(O1)C=C(N2C)C(=O)OC(C(C)C)C(=O)NCC3CCCO3	MIFOMLKDBYKSDC-UHFFFAOYSA-N	InChI=1S/C19H26N2O5/c1-11(2)17(18(22)20-10-13-6-5-7-24-13)26-19(23)15-9-16-14(21(15)4)8-12(3)25-16/h8-9,11,13,17H,5-7,10H2,1-4H3,(H,20,22)				lincs	LSM-27076;	;formula	C19H26N2O5
chebi:117078				4-(5-methyl-1-phenylpyrazole-4-carbonyl)-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione		478.565	CC1=C(C=NN1C2=CC=CC=C2)C(=O)C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC=CS5	InChI=1S/C25H26N4O4S/c1-17-19(16-26-29(17)18-6-3-2-4-7-18)23(30)21-22(20-8-5-15-34-20)28(25(32)24(21)31)10-9-27-11-13-33-14-12-27/h2-8,15-16,21-22H,9-14H2,1H3	VCMWLRUOJIZVSS-UHFFFAOYSA-N	C25H26N4O4S				lincs	LSM-28525;	;formula	C25H26N4O4S
chebi:93974				N-[1-[(2,6-dimethylanilino)-oxomethyl]cyclopentyl]-N-(phenylmethyl)-4-(1-tetrazolyl)benzamide		494.589	DJGUEMVDYQMOLS-UHFFFAOYSA-N	CC1=C(C(=CC=C1)C)NC(=O)C2(CCCC2)N(CC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)N5C=NN=N5	C29H30N6O2	InChI=1S/C29H30N6O2/c1-21-9-8-10-22(2)26(21)31-28(37)29(17-6-7-18-29)34(19-23-11-4-3-5-12-23)27(36)24-13-15-25(16-14-24)35-20-30-32-33-35/h3-5,8-16,20H,6-7,17-19H2,1-2H3,(H,31,37)		chebi:16180		lincs	LSM-4559;	;formula	C29H30N6O2
chebi:73703				Val-Tyr		CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	280.31960	C14H20N2O4	L-valyl-L-tyrosine	V-Y	VEYJKJORLPYVLO-RYUDHWBXSA-N	InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1	L-Val-L-Tyr	VY	valyltyrosine		chebi:46761		hmdb	HMDB29139;	;reaxys	2663974;	;formula	C14H20N2O4
chebi:58194				biochanin A(1-)		C16H11O5	InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3/p-1	5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate	COc1ccc(cc1)-c1coc2cc([O-])cc(O)c2c1=O	biochanin A anion	WUADCCWRTIWANL-UHFFFAOYSA-M	283.25550				formula	C16H11O5
chebi:31019				(+)-Plicamine		(+)-Plicamine	SWPVBBHHDCMHLN-IRJLPVGZSA-N	InChI=1S/C26H26N2O6/c1-27-22-11-17(32-2)7-9-26(22)19-13-21-20(33-14-34-21)12-18(19)24(30)28(23(26)25(27)31)10-8-15-3-5-16(29)6-4-15/h3-7,9,12-13,17,22-23,29H,8,10-11,14H2,1-2H3/t17-,22-,23+,26-/m0/s1	CO[C@@H]1C[C@@H]2N(C)C(=O)[C@H]3N(CCc4ccc(O)cc4)C(=O)c4cc5OCOc5cc4[C@@]23C=C1	C26H26N2O6	462.495				kegg	C12254;	;knapsack	C00026817;	;formula	C26H26N2O6
chebi:130868				[(1S)-7-methoxy-1'-(3-methylphenyl)sulfonyl-1-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		VUGNYPCFYXWXRZ-LJQANCHMSA-N	C22H25N3O4S	CC1=CC(=CC=C1)S(=O)(=O)N2CC3(C2)CN[C@@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO	427.519	InChI=1S/C22H25N3O4S/c1-14-4-3-5-16(8-14)30(27,28)25-12-22(13-25)11-23-19(10-26)21-20(22)17-7-6-15(29-2)9-18(17)24-21/h3-9,19,23-24,26H,10-13H2,1-2H3/t19-/m1/s1				lincs	LSM-42417;	;formula	C22H25N3O4S
chebi:39308				3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid		CC1(C)C(C=C(Cl)Cl)C1C(O)=O	C8H10Cl2O2	LLMLSUSAKZVFOA-UHFFFAOYSA-N	InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)	3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid	209.06920				cas	55701-05-8;	;beilstein	2046523;	;formula	C8H10Cl2O2
chebi:60235				Ac-Asp-N(6)-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-KATIGFEVQEE		CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\\C=C\\c1ccc(Cl)cc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	Ac-Asp-N(6)-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	ZDFSISOZMYQJHF-IFOGSSKMSA-N	InChI=1S/C70H99ClN14O25/c1-8-36(4)58(84-69(108)59(38(6)86)85-60(99)37(5)75-61(100)43(78-66(105)49(33-56(97)98)76-39(7)87)16-12-13-31-73-51(89)27-19-40-17-20-42(71)21-18-40)67(106)74-34-52(90)77-48(32-41-14-10-9-11-15-41)65(104)80-46(24-29-54(93)94)64(103)83-57(35(2)3)68(107)81-44(22-26-50(72)88)62(101)79-45(23-28-53(91)92)63(102)82-47(70(109)110)25-30-55(95)96/h9-11,14-15,17-21,27,35-38,43-49,57-59,86H,8,12-13,16,22-26,28-34H2,1-7H3,(H2,72,88)(H,73,89)(H,74,106)(H,75,100)(H,76,87)(H,77,90)(H,78,105)(H,79,101)(H,80,104)(H,81,107)(H,82,102)(H,83,103)(H,84,108)(H,85,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,109,110)/b27-19+/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1	N-ethanoyl-L-alpha-aspartyl-N(6)-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid	C70H99ClN14O25	1572.06700	N-acetyl-L-alpha-aspartyl-N(6)-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid		chebi:15841	chebi:46895		pmid	11509645;	;formula	C70H99ClN14O25
chebi:117498				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	InChI=1S/C17H24N2O6S/c1-19(2)16(21)8-11-7-13-12-6-10(18-26(3,22)23)4-5-14(12)25-17(13)15(9-20)24-11/h4-6,11,13,15,17-18,20H,7-9H2,1-3H3/t11-,13+,15+,17-/m1/s1	ILXKPNUBZXTBRO-RKHKHNFPSA-N	384.449	C17H24N2O6S		chebi:35358		lincs	LSM-28947;	;formula	C17H24N2O6S
chebi:109305				4-[1-oxo-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexyl]-1-piperazinecarboxylic acid ethyl ester		LDBVGHOXBANFDD-UHFFFAOYSA-N	C19H26N4O4S2	InChI=1S/C19H26N4O4S2/c1-2-27-19(26)22-11-9-21(10-12-22)15(24)6-4-3-5-8-23-17(25)16-14(7-13-29-16)20-18(23)28/h7,13H,2-6,8-12H2,1H3,(H,20,28)	438.567	CCOC(=O)N1CCN(CC1)C(=O)CCCCCN2C(=O)C3=C(C=CS3)NC2=S				lincs	LSM-20703;	;formula	C19H26N4O4S2
chebi:103851				N'-[4-[2-methyl-4-(2-methylpropyl)-5-oxo-2-oxolanyl]-2-thiazolyl]benzohydrazide		SUGQVMVKDZYGDL-UHFFFAOYSA-N	CC(C)CC1CC(OC1=O)(C)C2=CSC(=N2)NNC(=O)C3=CC=CC=C3	C19H23N3O3S	373.471	InChI=1S/C19H23N3O3S/c1-12(2)9-14-10-19(3,25-17(14)24)15-11-26-18(20-15)22-21-16(23)13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,20,22)(H,21,23)		chebi:22723		lincs	LSM-15201;	;formula	C19H23N3O3S
chebi:118742				2-[(2S,3S,6R)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		C15H18FNO6S	359.372	CZGVFFSNBHAYON-WCFLWFBJSA-N	InChI=1S/C15H18FNO6S/c1-22-15(19)8-10-6-7-12(13(9-18)23-10)17-24(20,21)14-5-3-2-4-11(14)16/h2-7,10,12-13,17-18H,8-9H2,1H3/t10-,12-,13+/m0/s1	COC(=O)C[C@@H]1C=C[C@@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2F		chebi:35358		lincs	LSM-30191;	;formula	C15H18FNO6S
chebi:1622				3-Oxo-5alpha-steroid		InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,15-17H,3-12H2,1-2H3/t13-,15?,16?,17?,18?,19?/m0/s1	274.442	3-Oxo-5alpha-steroid	C19H30O	CC12CCCC1C1CC[C@H]3CC(=O)CCC3(C)C1CC2	VMNRNUNYBVFVQI-RLWQEURSSA-N				kegg	C02940;	;formula	C19H30O
chebi:125255				N3-(1,3,5-trimethyl-4-pyrazolyl)-1H-1,2,4-triazole-3,5-diamine		C8H13N7	207.236	InChI=1S/C8H13N7/c1-4-6(5(2)15(3)14-4)10-8-11-7(9)12-13-8/h1-3H3,(H4,9,10,11,12,13)	KDFFEMMTXVXXOB-UHFFFAOYSA-N	CC1=C(C(=NN1C)C)NC2=NNC(=N2)N				lincs	LSM-36725;	;formula	C8H13N7
chebi:107702				3-ethyl-5-methyl-4-oxo-6-thieno[2,3-d]pyrimidinecarboxylic acid		238.264	C10H10N2O3S	InChI=1S/C10H10N2O3S/c1-3-12-4-11-8-6(9(12)13)5(2)7(16-8)10(14)15/h4H,3H2,1-2H3,(H,14,15)	SXQISXMEDDDZKV-UHFFFAOYSA-N	CCN1C=NC2=C(C1=O)C(=C(S2)C(=O)O)C				lincs	LSM-19081;	;formula	C10H10N2O3S
chebi:107416				4-oxo-4-[5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)-2,3-dihydroindol-1-yl]butanoic acid		InChI=1S/C22H24N2O5S/c25-21(10-11-22(26)27)24-13-12-16-14-17(8-9-20(16)24)30(28,29)23-19-7-3-5-15-4-1-2-6-18(15)19/h1-2,4,6,8-9,14,19,23H,3,5,7,10-13H2,(H,26,27)	C22H24N2O5S	C1CC(C2=CC=CC=C2C1)NS(=O)(=O)C3=CC4=C(C=C3)N(CC4)C(=O)CCC(=O)O	AOUWQUSRMDJTJV-UHFFFAOYSA-N	428.503				lincs	LSM-18770;	;formula	C22H24N2O5S
chebi:60127				hexachloropalladate(2-)		hexachloridopalladate(2-)	QVWOZVFUGLNYKZ-UHFFFAOYSA-H	[PdCl6](2-)	319.14000	InChI=1S/6ClH.Pd/h6*1H;/q;;;;;;+4/p-6	Cl6Pd	Cl[Pd--](Cl)(Cl)(Cl)(Cl)Cl	hexachloridopalladate(IV)				gmelin	240383;	;formula	Cl6Pd
chebi:119348				LSM-30797		BIOSPGAGQAHCPR-FPZRTEDSSA-N	InChI=1S/C32H44N4O4/c1-20(2)23(5)33-32(39)34(6)17-28-21(3)16-36(22(4)18-37)31(38)30-29(25-13-9-8-12-24(25)19-40-28)26-14-10-11-15-27(26)35(30)7/h8-15,20-23,28,37H,16-19H2,1-7H3,(H,33,39)/t21-,22+,23+,28-/m0/s1	C32H44N4O4	548.717	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@H](C)C(C)C)C4=CC=CC=C4N2C)[C@H](C)CO		chebi:46867		lincs	LSM-30797;	;formula	C32H44N4O4
chebi:96627				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		DXNYPMFBKGSJNE-HMFYCAOWSA-N	C24H34F3N5O3	497.555	InChI=1S/C24H34F3N5O3/c1-17-12-31(18(2)15-33)23(34)8-5-9-32-21(11-28-29-32)16-35-22(17)14-30(3)13-19-6-4-7-20(10-19)24(25,26)27/h4,6-7,10-11,17-18,22,33H,5,8-9,12-16H2,1-3H3/t17-,18-,22+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)[C@H](C)CO		chebi:24995		lincs	LSM-8006;	;formula	C24H34F3N5O3
chebi:120091				2-[(2S,3R,6R)-3-[[(cyclopentylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide		PYHXZAPBOUOXMO-RRFJBIMHSA-N	InChI=1S/C17H29N3O5/c1-24-9-8-18-16(22)10-13-6-7-14(15(11-21)25-13)20-17(23)19-12-4-2-3-5-12/h6-7,12-15,21H,2-5,8-11H2,1H3,(H,18,22)(H2,19,20,23)/t13-,14+,15+/m0/s1	C17H29N3O5	COCCNC(=O)C[C@@H]1C=C[C@H]([C@H](O1)CO)NC(=O)NC2CCCC2	355.430				lincs	LSM-31534;	;formula	C17H29N3O5
chebi:125067				cyclobutyl-[(1R,5S)-7-[4-(2-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone		346.466	C23H26N2O	UFARXCJWPNOPQW-CBQGHPETSA-N	InChI=1S/C23H26N2O/c1-15-5-2-3-8-19(15)16-9-11-17(12-10-16)22-20-13-25(14-21(22)24-20)23(26)18-6-4-7-18/h2-3,5,8-12,18,20-22,24H,4,6-7,13-14H2,1H3/t20-,21+,22?	CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)C5CCC5				lincs	LSM-36529;	;formula	C23H26N2O
chebi:34010				(R)-5-Deoxyindenestrol		(R)-5-Deoxyindenestrol	CCC1=C([C@H](C)c2ccccc12)c1ccc(O)cc1	InChI=1S/C18H18O/c1-3-15-17-7-5-4-6-16(17)12(2)18(15)13-8-10-14(19)11-9-13/h4-12,19H,3H2,1-2H3/t12-/m1/s1	C18H18O	CFWDRXXJJXLZOZ-GFCCVEGCSA-N	250.336				kegg	C14543;	;formula	C18H18O
chebi:106788				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		553.734	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)O[C@H](CCCCO1)C)[C@@H](C)CO)C	InChI=1S/C32H47N3O5/c1-6-17-34(5)21-30-23(2)20-35(24(3)22-36)32(38)28-19-27(33-31(37)26-13-8-7-9-14-26)15-16-29(28)40-25(4)12-10-11-18-39-30/h7-9,13-16,19,23-25,30,36H,6,10-12,17-18,20-22H2,1-5H3,(H,33,37)/t23-,24-,25-,30-/m0/s1	DPWBPPWCHVQSHF-XZSZPMDUSA-N	C32H47N3O5		chebi:24995		lincs	LSM-18143;	;formula	C32H47N3O5
chebi:94659				(5S)-5-methylimidazolidine-2,4-dione		C[C@H]1C(=O)NC(=O)N1	InChI=1S/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)/t2-/m0/s1	C4H6N2O2	114.103	VMAQYKGITHDWKL-REOHCLBHSA-N				lincs	LSM-5665;	;formula	C4H6N2O2
chebi:9534				thiamine(1+) triphosphate		Thiamin triphosphate	Thiamine triphosphate	Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(=O)OP(O)(O)=O)c2C)c(N)n1	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(triphosphooxy)ethyl]-4-methyl-1,3-thiazol-3-ium	InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1	C12H20N4O10P3S	505.29544	IWLROWZYZPNOFC-UHFFFAOYSA-O				cas	3475-65-8;	;beilstein	3808304;	;kegg	C03028;	;formula	C12H20N4O10P3S
chebi:83904				N-docosenoyl-(3-O-sulfo-D-galactosyl)sphingosine(1-)		N-(docosenoyl)-(3-O-sulfo-D-galactosyl)-sphing-4-enine	C22:1 galactosylceramide sulfate	3-O-sulfo-D-galactosyl-N-docosenoylsphing-4-enine(1-)	861.2401	C46H86NO11S	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC([*])=O		chebi:83875		formula	C46H86NO11S
chebi:114305				4-(4-methoxyanilino)-2,5-dimethyl-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester		CCOC(=O)C1=C(C2=C(N=C(N=C2S1)C)NC3=CC=C(C=C3)OC)C	C18H19N3O3S	InChI=1S/C18H19N3O3S/c1-5-24-18(22)15-10(2)14-16(19-11(3)20-17(14)25-15)21-12-6-8-13(23-4)9-7-12/h6-9H,5H2,1-4H3,(H,19,20,21)	357.429	RBJVFMACBZBSHN-UHFFFAOYSA-N				lincs	LSM-25765;	;formula	C18H19N3O3S
chebi:57681				cis-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide		[O-]C(=O)\\C=C1OC(=O)C(Cl)=C\\1	173.53100	ADSGHWJRPOXXTD-NSCUHMNNSA-M	InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2+	C6H2ClO4	(2E)-(4-chloro-5-oxofuran-2(5H)-ylidene)acetate		chebi:35757		formula	C6H2ClO4
chebi:106043				4-[4-(3-methyl-4-nitrophenoxy)butoxy]benzonitrile		InChI=1S/C18H18N2O4/c1-14-12-17(8-9-18(14)20(21)22)24-11-3-2-10-23-16-6-4-15(13-19)5-7-16/h4-9,12H,2-3,10-11H2,1H3	CC1=C(C=CC(=C1)OCCCCOC2=CC=C(C=C2)C#N)[N+](=O)[O-]	C18H18N2O4	326.347	YAARDHUAQHWZFX-UHFFFAOYSA-N		chebi:35618		lincs	LSM-17404;	;formula	C18H18N2O4
chebi:66376				michaolide C		[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\\C(C)=C\\C[C@H](OC(C)=O)\\C(C)=C\\C[C@@H](O)[C@]1(C)O[C@@]21[H])OC(C)=O	C24H32O8	(1aS,1bS,4aR,5R,7E,10S,11E,14R,14aS)-14-hydroxy-7,11,14a-trimethyl-4-methylidene-3-oxo-1a,1b,3,4,4a,5,6,9,10,13,14,14a-dodecahydrooxireno[13,14]cyclotetradeca[1,2-b]furan-5,10-diyl diacetate	DQOVBYCKEDMWMR-NZVYTFDISA-N	InChI=1S/C24H32O8/c1-12-7-9-17(29-15(4)25)13(2)8-10-19(27)24(6)22(32-24)21-20(14(3)23(28)31-21)18(11-12)30-16(5)26/h7-8,17-22,27H,3,9-11H2,1-2,4-6H3/b12-7+,13-8+/t17-,18+,19+,20+,21-,22-,24-/m0/s1	448.50610		chebi:37581	chebi:35681	chebi:32955	chebi:47622		reaxys	11101587;	;formula	C24H32O8;	;pmid	17473465
chebi:62606				trans-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid		InChI=1S/C12H8O4S/c13-8(12(15)16)5-6-10-11(14)7-3-1-2-4-9(7)17-10/h1-6,14H,(H,15,16)/b6-5+	C12H8O4S	(3E)-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid	248.25500	CSURGFUIIZATMZ-AATRIKPKSA-N	OC(=O)C(=O)\\C=C\\c1sc2ccccc2c1O		chebi:62604		formula	C12H8O4S
chebi:3081				betavulgarin		NDVRQFZUJRMKKP-UHFFFAOYSA-N	InChI=1S/C17H12O6/c1-20-17-14-12(6-13-16(17)23-8-22-13)21-7-10(15(14)19)9-4-2-3-5-11(9)18/h2-7,18H,8H2,1H3	7-(2-hydroxyphenyl)-9-methoxy-2H,8H-[1,3]dioxolo[4,5-g][1]benzopyran-8-one	COc1c2OCOc2cc2occ(-c3ccccc3O)c(=O)c12	2'-Hydroxy-5-methoxy-6,7-methylenedioxyisoflavone	C17H12O6	312.27360		chebi:38756	chebi:38755		kegg	C10201;	;formula	C17H12O6;	;lipid_maps_instance	LMPK12050361;	;cas	51068-94-1;	;pmid	7765684	18472117;	;knapsack	C00002509;	;reaxys	1266639
chebi:68951				klymollin A		OMJLKRAICPGFIA-YTOFRUTFSA-N	InChI=1S/C26H39ClO9/c1-12(2)19-20-21(26(32,11-27)24(34-15(5)29)22(19)33-14(4)28)18-10-13(3)17(31)8-9-25(7,23(20)35-18)36-16(6)30/h12-13,18-24,32H,8-11H2,1-7H3/t13-,18-,19-,20-,21-,22+,23-,24+,25-,26-/m1/s1	(1R,2S,3S,4R,4aR,5R,6R,10R,12R,12aS)-1-(chloromethyl)-1-hydroxy-6,10-dimethyl-9-oxo-4-(propan-2-yl)tetradecahydro-5,12-epoxybenzo[10]annulene-2,3,6-triyl triacetate	CC(C)[C@@H]1[C@H]2[C@H]3O[C@H](C[C@@H](C)C(=O)CC[C@@]3(C)OC(C)=O)[C@H]2[C@](O)(CCl)[C@@H](OC(C)=O)[C@H]1OC(C)=O	531.03500	C26H39ClO9		chebi:47622	chebi:3992		pmid	22004052;	;formula	C26H39ClO9;	;reaxys	22123642
chebi:72432				phosphatidylcholine 48:1		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	C56H110NO8P	GPCho(48:1)	phosphatidylcholine(48:1)	PC 48:1	PC(48:1)		chebi:57643		formula	C56H110NO8P
chebi:112714				2-[(dimethylamino)methyl]-3-hydroxy-4-methyl-6-benzo[c][1]benzopyranone		C17H17NO3	MOGCSGUMZOTCPB-UHFFFAOYSA-N	CC1=C2C(=CC(=C1O)CN(C)C)C3=CC=CC=C3C(=O)O2	InChI=1S/C17H17NO3/c1-10-15(19)11(9-18(2)3)8-14-12-6-4-5-7-13(12)17(20)21-16(10)14/h4-8,19H,9H2,1-3H3	283.322				lincs	LSM-24124;	;formula	C17H17NO3
chebi:28171		chebi:2081	chebi:20595		5-hydroxytryptophan		5-hydroxytryptophan DL-form	5-hydroxy-DL-tryptophan	LDCYZAJDBXYCGN-UHFFFAOYSA-N	5-HTP	(+-)-5-hydroxytryptophan	5-hydroxytryptophan	220.22466	DL-5-hydroxytryptophan	C11H12N2O3	5-Hydroxytryptophan	DL-5-HTP	InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)	2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid	NC(Cc1c[nH]c2ccc(O)cc12)C(O)=O		chebi:84194		wikipedia	5-Hydroxytryptophan;	;cas	114-03-4	56-69-9;	;kegg	C01017;	;formula	C11H12N2O3;	;beilstein	88199;	;pmid	15617538	14563478;	;knapsack	C00001371;	;reaxys	88199
chebi:97717				N-[(2R,3S,6R)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-piperidin-1-ylpropanamide		C1CCN(CC1)CCC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	InChI=1S/C28H43N3O4/c32-21-26-25(29-27(33)13-16-30-14-5-2-6-15-30)10-9-24(35-26)20-28(34)31-17-11-23(12-18-31)19-22-7-3-1-4-8-22/h1,3-4,7-8,23-26,32H,2,5-6,9-21H2,(H,29,33)/t24-,25+,26+/m1/s1	C28H43N3O4	HBACCIGQRKGJSE-ZNZIZOMTSA-N	485.660				lincs	LSM-9096;	;formula	C28H43N3O4
chebi:117853				N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		InChI=1S/C27H42F3N3O5/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)38-20(3)8-6-7-13-37-24(18)16-32(4)5/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19-,20+,24+/m0/s1	JFWSYQFTTWMPPF-PWSZPPJVSA-N	C27H42F3N3O5	545.636	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-29302;	;formula	C27H42F3N3O5
chebi:106294				(2S)-2-[(4S,5R)-4-methyl-8-(4-methylphenyl)-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)CC4=CN=CN=C4)[C@@H](C)CO	510.650	HHBQEZHNSWTNJC-WOVHNISZSA-N	C27H34N4O4S	InChI=1S/C27H34N4O4S/c1-19-5-7-23(8-6-19)24-9-10-27-25(11-24)35-26(16-30(4)15-22-12-28-18-29-13-22)20(2)14-31(21(3)17-32)36(27,33)34/h5-13,18,20-21,26,32H,14-17H2,1-4H3/t20-,21-,26-/m0/s1				lincs	LSM-17655;	;formula	C27H34N4O4S
chebi:61968				cis-tetradec-3-enoyl-CoA(4-)		(3Z)-tetradecenoyl-CoA	tetradecenoyl-CoA	SSOCUKXLUZQJHU-AOVQAXKGSA-J	(Z)-tetradec-3-enoyl-CoA(4-)	(Z)-tetradec-3-enoyl-CoA tetraanion	cis-tetradec-3-enoyl-CoA tetraanion	n-C14:1CoA	CCCCCCCCCC\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	971.84200	InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h13-14,22-24,28-30,34,45-46H,4-12,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b14-13-/t24-,28-,29-,30+,34-/m1/s1	cis-tetradec-3-enoyl-CoA	C35H56N7O17P3S	(Z)-tetradec-3-enoyl-CoA		chebi:77331		formula	C35H56N7O17P3S
chebi:73606				Lys-Thr		C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O	KT	L-Lys-L-Thr	C10H21N3O4	L-lysyl-L-threonine	Lysyl-Threonine	K-T	lysylthreonine	ZOKVLMBYDSIDKG-CSMHCCOUSA-N	InChI=1S/C10H21N3O4/c1-6(14)8(10(16)17)13-9(15)7(12)4-2-3-5-11/h6-8,14H,2-5,11-12H2,1H3,(H,13,15)(H,16,17)/t6-,7+,8+/m1/s1	247.29140		chebi:46761		hmdb	HMDB28961;	;reaxys	5030946;	;formula	C10H21N3O4
chebi:126631				N-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide		BAVJOCCOTRWQAG-ZYLNGJIFSA-N	C27H40N2O5S	InChI=1S/C27H40N2O5S/c1-19-16-29(20(2)18-30)35(32,33)26-14-13-23(21-9-7-8-10-21)15-24(26)34-25(19)17-28(3)27(31)22-11-5-4-6-12-22/h9,13-15,19-20,22,25,30H,4-8,10-12,16-18H2,1-3H3/t19-,20-,25+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4CCCCC4)[C@@H](C)CO	504.684		chebi:35618		lincs	LSM-38194;	;formula	C27H40N2O5S
chebi:116291				2-[2-[4-(4-fluorophenyl)-1-piperazinyl]-2-oxoethoxy]benzoic acid methyl ester		COC(=O)C1=CC=CC=C1OCC(=O)N2CCN(CC2)C3=CC=C(C=C3)F	C20H21FN2O4	AHIXJJWCUYTEII-UHFFFAOYSA-N	372.391	InChI=1S/C20H21FN2O4/c1-26-20(25)17-4-2-3-5-18(17)27-14-19(24)23-12-10-22(11-13-23)16-8-6-15(21)7-9-16/h2-9H,10-14H2,1H3				lincs	LSM-27746;	;formula	C20H21FN2O4
chebi:129834				(6R,7S,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C21H22BrN3O4/c1-29-16-8-6-15(7-9-16)23-21(28)24-10-17-20(13-2-4-14(22)5-3-13)18(12-26)25(17)19(27)11-24/h2-9,17-18,20,26H,10-12H2,1H3,(H,23,28)/t17-,18-,20-/m0/s1	C21H22BrN3O4	460.321	MDIYKUMEFYKWKI-BJLQDIEVSA-N	COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br				lincs	LSM-41385;	;formula	C21H22BrN3O4
chebi:75309				aklanonate		395.33900	[4,5-dihydroxy-9,10-dioxo-3-(3-oxopentanoyl)-9,10-dihydroanthracen-2-yl]acetate	C21H15O8	InChI=1S/C21H16O8/c1-2-10(22)8-14(24)16-9(7-15(25)26)6-12-18(20(16)28)21(29)17-11(19(12)27)4-3-5-13(17)23/h3-6,23,28H,2,7-8H2,1H3,(H,25,26)/p-1	CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC([O-])=O	OSKHFTHBEFJNCM-UHFFFAOYSA-M		chebi:35902		metacyc	CPD-15738;	;formula	C21H15O8;	;pmid	7836284
chebi:73548				grixazone B		1-{[(2R)-2-acetamido-2-carboxylatoethyl]sulfanyl}-2-amino-3-oxo-3H-phenoxazine-8-carboxylic acid	InChI=1S/C18H15N3O7S/c1-7(22)20-10(18(26)27)6-29-16-14(19)11(23)5-13-15(16)21-9-4-8(17(24)25)2-3-12(9)28-13/h2-5,10H,6,19H2,1H3,(H,20,22)(H,24,25)(H,26,27)/t10-/m0/s1	417.39300	CC(=O)N[C@@H](CSc1c(N)c(=O)cc2oc3ccc(cc3nc12)C(O)=O)C(O)=O	C18H15N3O7S	KUPQDUIOULXTJZ-JTQLQIEISA-N		chebi:21575		metacyc	CPD-14875;	;reaxys	20932870;	;formula	C18H15N3O7S;	;pmid	17003031	15152808
chebi:3953				Cucurbitacin S		MBYLRWSUZLFUTO-PQNVQGKDSA-N	C[C@H]1[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O[C@@H](CC1=O)C(C)(C)O	InChI=1S/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3/t15-,17-,20-,21+,23+,24+,28+,29-,30+/m1/s1	498.652	C30H42O6	Cucurbitacin S		chebi:47787		cas	60137-06-6;	;kegg	C08806;	;knapsack	C00003694;	;formula	C30H42O6
chebi:100377				2-[(2R,5R,6R)-5-acetamido-6-(hydroxymethyl)-2-oxanyl]-N-[(3-methoxyphenyl)methyl]acetamide		InChI=1S/C18H26N2O5/c1-12(22)20-16-7-6-15(25-17(16)11-21)9-18(23)19-10-13-4-3-5-14(8-13)24-2/h3-5,8,15-17,21H,6-7,9-11H2,1-2H3,(H,19,23)(H,20,22)/t15-,16-,17+/m1/s1	QHWKOKDSIMAAGX-ZACQAIPSSA-N	350.410	C18H26N2O5	CC(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CC(=O)NCC2=CC(=CC=C2)OC				lincs	LSM-11752;	;formula	C18H26N2O5
chebi:117427				2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		InChI=1S/C18H26N2O4/c1-19(2)11-5-6-15-13(7-11)14-8-12(9-17(22)20(3)4)23-16(10-21)18(14)24-15/h5-7,12,14,16,18,21H,8-10H2,1-4H3/t12-,14-,16-,18+/m1/s1	NLXCGGAGMQYKJV-BQUDOFGOSA-N	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)N(C)C	C18H26N2O4	334.411				lincs	LSM-28876;	;formula	C18H26N2O4
chebi:108675				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		592.729	C36H40N4O4	InChI=1S/C36H40N4O4/c1-25-21-40(26(2)24-41)35(42)20-31-19-32(38-36(43)30-15-17-37-18-16-30)13-14-33(31)44-34(25)23-39(3)22-27-9-11-29(12-10-27)28-7-5-4-6-8-28/h4-19,25-26,34,41H,20-24H2,1-3H3,(H,38,43)/t25-,26-,34+/m1/s1	IQSVNIDGIMJPQN-UVNCRYBCSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO				lincs	LSM-20074;	;formula	C36H40N4O4
chebi:115233				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		468.546	C25H32N4O5	WMTZQZROEPTADL-HKARXFIJSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=NC=C3	InChI=1S/C25H32N4O5/c1-16-13-29(24(31)19-8-10-26-11-9-19)17(2)15-34-22-7-6-20(27-18(3)30)12-21(22)25(32)28(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17-,23+/m0/s1		chebi:24995		lincs	LSM-26691;	;formula	C25H32N4O5
chebi:119171				LSM-30620		InChI=1S/C32H44N4O4/c1-20(2)23(5)33-32(39)34(6)17-28-21(3)16-36(22(4)18-37)31(38)30-29(25-13-9-8-12-24(25)19-40-28)26-14-10-11-15-27(26)35(30)7/h8-15,20-23,28,37H,16-19H2,1-7H3,(H,33,39)/t21-,22+,23-,28+/m1/s1	BIOSPGAGQAHCPR-KRHPZPPWSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@H](C)C(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO	C32H44N4O4	548.717		chebi:46867		lincs	LSM-30620;	;formula	C32H44N4O4
chebi:84828				1-[(1Z)-octadecenyl]-2-[(5Z,8Z,11Z,14Z)-icosatetraenoyl]-sn-glycero-3-phosphocholine		1-[(1Z)-octadecenyl]-2-arachidonoyl-sn-glycero-3-phosphocholine	1-(1-enyl-stearoyl)-2-arachidonoyl-GPC	C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)CC(O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])CO/C=C\\CCCCCCCCCCCCCCCC)=O	PC(P-18:0/20:4(5Z,8Z,11Z,14Z))	794.137	C46H84NO7P	(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propyl 2-(trimethylammonio)ethyl phosphate	PC(P-18:0/20:4)	GPC(P-18:0/20:4)	InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,38,41,45H,6-13,15,17-19,21,23-24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b16-14-,22-20-,27-25-,33-31-,41-38-/t45-/m1/s1	1-[(1Z)-octadecenyl]-2-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine	FHHVIBPVBBRLOR-IYACIECVSA-N		chebi:85863	chebi:77286		hmdb	HMDB11253;	;formula	C46H84NO7P;	;lipid_maps_instance	LMGP01030012
chebi:116237				3-(3-bromoanilino)-2-oxo-1H-indole-3-carbonitrile		328.163	InChI=1S/C15H10BrN3O/c16-10-4-3-5-11(8-10)19-15(9-17)12-6-1-2-7-13(12)18-14(15)20/h1-8,19H,(H,18,20)	C15H10BrN3O	C1=CC=C2C(=C1)C(C(=O)N2)(C#N)NC3=CC(=CC=C3)Br	KWLLOZQKTMTYOZ-UHFFFAOYSA-N		chebi:22475		lincs	LSM-27692;	;formula	C15H10BrN3O
chebi:90405				pyronin B		3,6-Bis(diethylamino)xanthylium chloride	6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium chloride	Pyronine B	[Cl-].C1=CC2=C(OC=3C(C=CC(C3)=[N+](CC)CC)=C2)C=C1N(CC)CC	358.906	C21H27ClN2O	(6-(Diethylamino)-3H-xanthen-3-ylidine)diethylammonium chloride	InChI=1S/C21H27N2O.ClH/c1-5-22(6-2)18-11-9-16-13-17-10-12-19(23(7-3)8-4)15-21(17)24-20(16)14-18;/h9-15H,5-8H2,1-4H3;1H/q+1;/p-1	N-(6-(Diethylamino)-3H-xanthen-3-ylidine)-N-ethylethanaminium chloride	CXZRDVVUVDYSCQ-UHFFFAOYSA-M	C.I. 45010				cas	2150-48-3;	;pmid	26162989	16872868	24044784	11575789;	;formula	C21H27ClN2O;	;reaxys	5421772
chebi:101720				LSM-13082		C27H36N2O3	436.587	XOTAGUVNSWBDBY-GOHWNWGWSA-N	InChI=1S/C27H36N2O3/c1-19-14-29(20(2)17-30)27(31)25-11-7-6-10-24(25)23-9-5-4-8-22(23)18-32-26(19)16-28(3)15-21-12-13-21/h4-11,19-21,26,30H,12-18H2,1-3H3/t19-,20+,26+/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4CC4)[C@@H](C)CO				lincs	LSM-13082;	;formula	C27H36N2O3
chebi:29396				disulfide(2-)		S2(2-)	S2	LWVRJZXYUQBNHW-UHFFFAOYSA-N	InChI=1S/S2/c1-2/q-2	[S-][S-]	disulfide(2-)	disulfanediide	64.13200	[S2](2-)		chebi:33412		gmelin	754;	;formula	S2
chebi:92165				2-(4-morpholinyl)-4-benzo[h][1]benzopyranone		C17H15NO3	KKTZALUTXUZPSN-UHFFFAOYSA-N	C1COCCN1C2=CC(=O)C3=C(O2)C4=CC=CC=C4C=C3	281.307	InChI=1S/C17H15NO3/c19-15-11-16(18-7-9-20-10-8-18)21-17-13-4-2-1-3-12(13)5-6-14(15)17/h1-6,11H,7-10H2				lincs	LSM-2191;	;formula	C17H15NO3
chebi:3470				Catharine		822.944	C46H54N4O10	InChI=1S/C46H54N4O10/c1-8-28-21-29(53)24-45(41(54)58-6,37-31(15-19-49(25-28)26-51)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)57-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(60-27(3)52)46(39,56)42(55)59-7/h10-14,16,22-23,25-26,38-40,47,56H,8-9,15,17-21,24H2,1-7H3/b28-25-/t38-,39+,40+,43+,44+,45-,46-/m0/s1	CC\\C1=C\\N(CCc2c([nH]c3ccccc23)[C@@](CC(=O)C1)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C=O	KLFYPJRLOIHTCM-CIJHUGPSSA-N	Catharine				cas	1355-31-3;	;kegg	C09129;	;knapsack	C00001705;	;formula	C46H54N4O10
chebi:91439				N-[3-[[5-iodo-4-[3-[[oxo(thiophen-2-yl)methyl]amino]propylamino]-2-pyrimidinyl]amino]phenyl]-1-pyrrolidinecarboxamide		VAVXGGRQQJZYBL-UHFFFAOYSA-N	591.470	InChI=1S/C23H26IN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)	C23H26IN7O2S	C1CCN(C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)NCCCNC(=O)C4=CC=CS4)I				lincs	LSM-1189;	;formula	C23H26IN7O2S
chebi:111182				4-[2-[(3,4-dichlorophenyl)methylthio]-6-[(methylthio)methyl]-4-pyrimidinyl]morpholine		WTRXEPZLZIHAFM-UHFFFAOYSA-N	C17H19Cl2N3OS2	CSCC1=CC(=NC(=N1)SCC2=CC(=C(C=C2)Cl)Cl)N3CCOCC3	InChI=1S/C17H19Cl2N3OS2/c1-24-11-13-9-16(22-4-6-23-7-5-22)21-17(20-13)25-10-12-2-3-14(18)15(19)8-12/h2-3,8-9H,4-7,10-11H2,1H3	416.391		chebi:23697		lincs	LSM-22638;	;formula	C17H19Cl2N3OS2
chebi:133109				(3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate		C19H32O5S	InChI=1S/C19H32O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-17,20H,3-11H2,1-2H3,(H,21,22,23)/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1	372.521	17beta-hydroxy-5alpha-androstan-3alpha-yl hydrogen sulfate	C1[C@@]2([C@@]([C@@]3([C@](C[C@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])O)C)[H])[H]	5alpha-androstane-3alpha,17beta-diol 3-monosulfate	LERFMBCTNMFXCT-KHOSGYARSA-N		chebi:131647	chebi:133711		reaxys	15639962;	;formula	C19H32O5S
chebi:123024				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=C5F	CTJBWDZBZUSCES-YZJMKMORSA-N	C29H30FN3O6	InChI=1S/C29H30FN3O6/c1-37-20-9-6-18(7-10-20)32-29(36)33-19-8-11-25-22(12-19)23-13-21(38-26(16-34)28(23)39-25)14-27(35)31-15-17-4-2-3-5-24(17)30/h2-12,21,23,26,28,34H,13-16H2,1H3,(H,31,35)(H2,32,33,36)/t21-,23-,26+,28+/m1/s1	535.565				lincs	LSM-34467;	;formula	C29H30FN3O6
chebi:103064				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		JSRBXIHVEPNVJQ-ARGWCVDVSA-N	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C	430.498	InChI=1S/C22H30N4O5/c1-13-10-23-14(2)12-30-19-7-6-16(24-21(27)18-8-15(3)31-25-18)9-17(19)22(28)26(4)11-20(13)29-5/h6-9,13-14,20,23H,10-12H2,1-5H3,(H,24,27)/t13-,14-,20-/m1/s1	C22H30N4O5		chebi:24995		lincs	LSM-14410;	;formula	C22H30N4O5
chebi:107557				N-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-5-benzimidazolamine		InChI=1S/C18H22N4/c1-4-22-13-20-17-11-15(7-10-18(17)22)19-12-14-5-8-16(9-6-14)21(2)3/h5-11,13,19H,4,12H2,1-3H3	C18H22N4	294.395	CCN1C=NC2=C1C=CC(=C2)NCC3=CC=C(C=C3)N(C)C	GOXXBXMODVWPKM-UHFFFAOYSA-N				lincs	LSM-18913;	;formula	C18H22N4
chebi:74634				cardenolides				chebi:50523	chebi:26766		formula	
chebi:101793				N-[(2R,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-3-methoxybenzenesulfonamide		344.428	COC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCN	C15H24N2O5S	FUQFZQORNFVFMN-UGFHNGPFSA-N	InChI=1S/C15H24N2O5S/c1-21-12-3-2-4-13(9-12)23(19,20)17-14-6-5-11(7-8-16)22-15(14)10-18/h2-4,9,11,14-15,17-18H,5-8,10,16H2,1H3/t11-,14+,15+/m1/s1				lincs	LSM-13155;	;formula	C15H24N2O5S
chebi:69103				ent-11alpha-hydroxy-18-acetoxykaur-16-ene		LARZLRAZXKIWJI-WRDRWKBOSA-N	InChI=1S/C22H34O3/c1-14-11-22-9-6-18-20(3,13-25-15(2)23)7-5-8-21(18,4)19(22)17(24)10-16(14)12-22/h16-19,24H,1,5-13H2,2-4H3/t16-,17+,18+,19-,20+,21+,22+/m0/s1	C22H34O3	[H][C@@]12C[C@@H](O)[C@@]3([H])[C@]4(C)CCC[C@](C)(COC(C)=O)[C@@]4([H])CC[C@@]3(CC1=C)C2	346.50360				pmid	22085418;	;formula	C22H34O3
chebi:74970				1-icosanoyl-2-arachidonoyl-sn-glycero-3-phosphocholine		1-arachidoyl-2-arachidonoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(20:0/20:4)	1-icosanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphocholine	838.18800	Phosphatidylcholine(20:0/20:4omega6)	C48H88NO8P	PC(20:0/20:4)	1-C20:0-2-C20:4(omega-6)-phosphatidylcholine	PC(40:4)	1-eicosanoyl-2-arachidonoyl-sn-glycero-3-phosphocholine	1-eicosanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphocholine	PC(20:0/20:4omega6)	[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	UAVRPIXHIHJERN-CBTSKTMBSA-N	Phosphatidylcholine(40:4)	InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,33,35,46H,6-14,16,18-20,22,24-26,28,30-32,34,36-45H2,1-5H3/b17-15-,23-21-,29-27-,35-33-/t46-/m1/s1	PC(20:0/20:4(5Z,8Z,11Z,14Z))	(2R)-3-(icosanoyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:66862		hmdb	HMDB08279;	;formula	C48H88NO8P;	;lipid_maps_instance	LMGP01011023
chebi:92102				3-furanyl-[4-[5-methyl-2-(4-methylphenyl)-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone		401.462	MMAGAWGNOCQTNT-UHFFFAOYSA-N	CC1=CC=C(C=C1)C2=NN3C(=C2)N=C(C=C3N4CCN(CC4)C(=O)C5=COC=C5)C	InChI=1S/C23H23N5O2/c1-16-3-5-18(6-4-16)20-14-21-24-17(2)13-22(28(21)25-20)26-8-10-27(11-9-26)23(29)19-7-12-30-15-19/h3-7,12-15H,8-11H2,1-2H3	C23H23N5O2				lincs	LSM-2101;	;formula	C23H23N5O2
chebi:29360				methanediide		InChI=1S/CH2/h1H2/q-2	[H][C--][H]	methanediide	14.02658	[CH2](2-)	dihydridocarbonate(2-)	CH2(2-)	CH2	PZPOWPOFQLSNJO-UHFFFAOYSA-N				beilstein	5915711;	;gmelin	322698;	;formula	CH2
chebi:2413				acetylblasticidin S		KKMQGSAQSNGBOY-RKLWJJNISA-N	C19H28N8O6	CN(CC[C@@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)n1ccc(N)nc1=O)NC(C)=O)C(N)=N	1-(4-{[(3S)-3-acetamido-5-(N-methylcarbamimidamido)pentanoyl]amino}-2,3,4-trideoxy-beta-D-erythro-hex-2-enopyranuronosyl)-4-aminopyrimidin-2(1H)-one	Acetylblasticidin S	InChI=1S/C19H28N8O6/c1-10(28)23-11(5-7-26(2)18(21)22)9-14(29)24-12-3-4-15(33-16(12)17(30)31)27-8-6-13(20)25-19(27)32/h3-4,6,8,11-12,15-16H,5,7,9H2,1-2H3,(H3,21,22)(H,23,28)(H,24,29)(H,30,31)(H2,20,25,32)/t11-,12-,15+,16-/m0/s1	464.47560		chebi:27856	chebi:22905		kegg	C02808;	;pmid	23879927	236272;	;formula	C19H28N8O6;	;reaxys	8522748
chebi:9980				vignafuran		Vignafuran	C16H14O4	InChI=1S/C16H14O4/c1-18-12-5-3-10-7-16(20-14(10)9-12)13-6-4-11(17)8-15(13)19-2/h3-9,17H,1-2H3	YCDZKMJZSGRQML-UHFFFAOYSA-N	COc1ccc2cc(oc2c1)-c1ccc(O)cc1OC	270.281				cas	57800-41-6;	;kegg	C08993;	;knapsack	C00002414;	;formula	C16H14O4
chebi:107002				4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		622.720	InChI=1S/C32H45F3N4O5/c1-22-18-39(23(2)21-40)31(42)27-17-26(37-30(41)10-13-32(33,34)35)8-9-28(27)44-24(3)7-5-6-16-43-29(22)20-38(4)19-25-11-14-36-15-12-25/h8-9,11-12,14-15,17,22-24,29,40H,5-7,10,13,16,18-21H2,1-4H3,(H,37,41)/t22-,23-,24+,29+/m1/s1	C32H45F3N4O5	CWMFJYTZROJEEY-CHCBTGSZSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3		chebi:24995		lincs	LSM-18356;	;formula	C32H45F3N4O5
chebi:52789				acridine yellow cation		InChI=1S/C15H15N3/c1-8-3-10-5-11-4-9(2)13(17)7-15(11)18-14(10)6-12(8)16/h3-7H,16-17H2,1-2H3/p+1	[H+].Cc1cc2cc3cc(C)c(N)cc3nc2cc1N	HGHJYCKSBMCGRK-UHFFFAOYSA-O	238.30760	C15H16N3				beilstein	3971129;	;formula	C15H16N3
chebi:69020				physalin G		C28H30O10	526.53180	InChI=1S/C28H30O10/c1-23-10-18-25(3)28-19(23)20(31)27(38-28,35-11-15(23)21(32)36-18)14-9-16(29)13-5-4-6-17(30)24(13,2)12(14)7-8-26(28,34)22(33)37-25/h4-6,12,14-16,18-19,29,34H,7-11H2,1-3H3/t12-,14+,15-,16-,18+,19-,23+,24+,25-,26+,27+,28-/m0/s1	C[C@@]12OC(=O)[C@]3(O)CC[C@H]4[C@@H](C[C@H](O)C5=CC=CC(=O)[C@]45C)[C@@]45O[C@@]13[C@@H](C4=O)[C@]1(C)C[C@H]2OC(=O)[C@@H]1CO5	CGVBSJOSWAZUIF-IOMVKLDJSA-N		chebi:25000	chebi:51689		hmdb	HMDB34340;	;reaxys	7260700;	;formula	C28H30O10;	;pmid	21996065	22197662	21954931
chebi:82950				N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-glycoloylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(1-)		N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-glycoloylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	beta-D-GalNAc-(1->4)-[alpha-Neu5Gc-(2->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H]1O[C@@]1(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O1)[C@H](O)[C@H](O)CO)C([O-])=O	C49H79N4O37R2		chebi:79346		pmid	7980468;	;formula	C49H79N4O37R2
chebi:27979		chebi:20806	chebi:2300		all-cis-icosa-8,11,14-trienoyl-CoA		8Z,11Z,14Z-icosatrienoyl-CoA	all-cis-eicosa-8,11,14-trienoyl-coenzyme A	InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,28-30,34-36,40,51-52H,4-7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1	FJWJALRUNNZIBB-DDQUOPDJSA-N	8,11,14-Icosatrienoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	8Z,11Z,14Z-eicosatrienoyl-CoA	all-cis-icosa-8,11,14-trienoyl-CoA	C41H68N7O17P3S	(8Z,11Z,14Z)-eicosatrienoyl-coenzyme A	CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	all-cis-icosa-8,11,14-trienoyl-coenzyme A	1056.00288	(8Z,11Z,14Z)-Icosatrienoyl-CoA	all-cis-eicosa-8,11,14-trienoyl-CoA	CoA[20:3(8Z,11Z,14Z)]	8,11,14-Eicosatrienoyl-CoA		chebi:33184	chebi:51006		kegg	C03595;	;hmdb	HMDB03947;	;pmid	3426550;	;formula	C41H68N7O17P3S;	;lipid_maps_instance	LMFA07050011
chebi:28272		chebi:22816		beta-L-arabinofuranose		OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O	HMFHBZSHGGEWLO-KLVWXMOXSA-N	150.12990	InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5-/m0/s1	C5H10O5	beta-L-arabinofuranose		chebi:6178		beilstein	5242094;	;drugbank	DB03246;	;formula	C5H10O5
chebi:46097		chebi:37213	chebi:46096		Htris		1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL	LENZDBCJOHFCAS-UHFFFAOYSA-O	122.14300	C4H12NO3	[NH3+]C(CO)(CO)CO	InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1				pdbechem	TRS;	;gmelin	1450818;	;formula	C4H12NO3	122.14300
chebi:97862				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-methoxyacetamide		BHRCWANBCSKYFS-MGPQQGTHSA-N	InChI=1S/C16H26N2O5/c1-22-11-15(20)17-13-6-5-12(23-14(13)10-19)9-16(21)18-7-3-2-4-8-18/h5-6,12-14,19H,2-4,7-11H2,1H3,(H,17,20)/t12-,13-,14-/m1/s1	326.389	COCC(=O)N[C@@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)N2CCCCC2	C16H26N2O5				lincs	LSM-9241;	;formula	C16H26N2O5
chebi:23438				cyanopyridine		C6H4N2	cyanopyridines		chebi:18379		formula	C6H4N2
chebi:122536				2-(dimethylamino)-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[4-oxanyl(oxo)methyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C27H42N4O6	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CN(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCOCC3	518.647	InChI=1S/C27H42N4O6/c1-18-14-31(26(33)20-9-11-36-12-10-20)19(2)17-37-23-13-21(28-25(32)16-29(3)4)7-8-22(23)27(34)30(5)15-24(18)35-6/h7-8,13,18-20,24H,9-12,14-17H2,1-6H3,(H,28,32)/t18-,19-,24-/m1/s1	NMFINSBAMPRQRR-KHCICDEESA-N		chebi:24995		lincs	LSM-33979;	;formula	C27H42N4O6
chebi:46627				hydrogen muonium		HMu	1.00794	hydrogen muonium	*[H]				formula	HMu
chebi:127378				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		C29H32Cl2N4O4	InChI=1S/C29H32Cl2N4O4/c1-18-14-35(19(2)17-36)29(38)23-13-22(33-28(37)21-8-10-32-11-9-21)5-7-26(23)39-27(18)16-34(3)15-20-4-6-24(30)25(31)12-20/h4-13,18-19,27,36H,14-17H2,1-3H3,(H,33,37)/t18-,19-,27+/m1/s1	571.496	GNLIZSFOCYRQDY-KFDHSVMUSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO		chebi:25529		lincs	LSM-38936;	;formula	C29H32Cl2N4O4
chebi:24358				glycerone derivative		glycerone derivatives	glycerones		chebi:26292		formula	
chebi:76432				(3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoyl-CoA(4-)		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(R)-3-hydroxy-(17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-coenzyme A(4-)	WGVPAMMHPYEHJA-HLEWXMEVSA-J	(R)-3-OH-C32:4(omega-6)-CoA(4-)	(3R)-hydroxy-(17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA	1234.27200	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,17Z,20Z,23Z,26Z)-3-hydroxydotriaconta-17,20,23,26-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	C53H86N7O18P3S	(R)-3-hydroxy-(17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA(4-)	InChI=1S/C53H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h8-9,11-12,14-15,17-18,39-42,46-48,52,61,64-65H,4-7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-4/b9-8-,12-11-,15-14-,18-17-/t41-,42-,46-,47-,48+,52-/m1/s1	(3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoyl-coenzyme A(4-)	D-3-hydroxy-(17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA(4-)		chebi:84948	chebi:57319	chebi:65102		formula	C53H86N7O18P3S
chebi:3475				Cavinine		InChI=1S/C18H21NO6/c1-21-10-4-12-18(17-16(10)25-17)9-3-11-15(24-7-23-11)14(22-2)8(9)5-19(12)6-13(18)20/h3,10,12-13,16-17,20H,4-7H2,1-2H3/t10-,12-,13-,16+,17+,18+/m1/s1	Cavinine	347.363	C18H21NO6	GKZWOVRDMISXTE-VGYNPPCGSA-N	CO[C@@H]1C[C@H]2N3C[C@@H](O)[C@]2([C@H]2O[C@@H]12)c1cc2OCOc2c(OC)c1C3				cas	58189-38-1;	;kegg	C08524;	;knapsack	C00001568;	;formula	C18H21NO6
chebi:86117				1-octadecanoyl-2-[(6Z,9Z,12Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine		InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,27,29,42H,6-14,16,18-20,22,24-26,28,30-41H2,1-5H3/b17-15-,23-21-,29-27-/t42-/m1/s1	1-Stearoyl-2-g-linolenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:0/18:3n6)	Phosphatidylcholine(18:0/18:3w6)	GPCho(18:0/18:3n6)	GPCho(18:0/18:3)	1-Stearoyl-2-gamma-linolenoyl-sn-glycero-3-phosphocholine	PC(18:0/18:3(6Z,9Z,12Z))	C44H82NO8P	KJVJKBRMUDGTKA-NZXQIXPOSA-N	784.09750	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\\C=C/C\\C=C/C\\C=C/CCCCC	PC(18:0/18:3)	GPCho(18:0/18:3w6)	PC(18:0/18:3n6)	Phosphatidylcholine(18:0/18:3)	(2R)-3-(octadecanoyloxy)-2-{[(6Z,9Z,12ZZ)-octadeca-6,9,12-trienoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(18:0/18:3w6)		chebi:28661	chebi:64523		hmdb	HMDB08040;	;formula	C44H82NO8P;	;lipid_maps_instance	LMGP01011588
chebi:101032				(2S,3S,3aR,9bR)-7-(4-fluorophenyl)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide		CN(C)C(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)F)[C@@H]2N1)CO	371.406	HRNJAQRGDGXKJI-ONIAQPFYSA-N	C20H22FN3O3	InChI=1S/C20H22FN3O3/c1-23(2)20(27)18-15(10-25)14-9-24-16(17(14)22-18)8-7-13(19(24)26)11-3-5-12(21)6-4-11/h3-8,14-15,17-18,22,25H,9-10H2,1-2H3/t14-,15-,17+,18-/m0/s1				lincs	LSM-12405;	;formula	C20H22FN3O3
chebi:100354				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-[4-oxanyl(oxo)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		384.468	CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2C(=O)C3CCOCC3)O	MWTQFHHONBVRQP-HZMVEIRTSA-N	InChI=1S/C19H32N2O6/c1-2-20-18(23)9-15-3-4-16-17(27-15)12-26-11-14(22)10-21(16)19(24)13-5-7-25-8-6-13/h13-17,22H,2-12H2,1H3,(H,20,23)/t14-,15+,16+,17-/m0/s1	C19H32N2O6				lincs	LSM-11729;	;formula	C19H32N2O6
chebi:76150				(R)-2-hydroxy-alpha-linolenate		293.42110	(R)-2-hydroxy-(9Z,12Z,15Z)-octadecatrienoate(1-)	InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h3-4,6-7,9-10,17,19H,2,5,8,11-16H2,1H3,(H,20,21)/p-1/b4-3-,7-6-,10-9-/t17-/m1/s1	JQXGCBKGIBTCHY-KITAFTRQSA-M	C18H29O3	CC\\C=C/C\\C=C/C\\C=C/CCCCCC[C@@H](O)C([O-])=O	(R)-2-hydroxy-(9Z,12Z,15Z)-octadecatrienoate	(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate		chebi:76177	chebi:57560	chebi:131871		formula	C18H29O3
chebi:46697				trans-octadec-7-ene		C18H36	(E)-octadec-7-ene	trans-7-octadecene	CCCCCCCCCC\\C=C\\CCCCCC	InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-18H2,1-2H3/b15-13+	VBDYOHYDAONYJK-FYWRMAATSA-N	(E)-7-octadecene	252.47844	(7E)-octadec-7-ene		chebi:46696		cas	7206-23-7;	;beilstein	1722660	1758522;	;formula	C18H36
chebi:31151				9-Hydroxy-3,5,7,11,13,15,17-octaoxo-nonadecanoyl-[acp]		9-Hydroxy-3,5,7,11,13,15,17-octaoxo-nonadecanoyl-[acp]	C19H23O9SR	CCC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*]				kegg	C12361;	;formula	C19H23O9SR
chebi:98717				N-[(2R,3R,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		InChI=1S/C16H24N2O4/c19-9-14-13(18-16(21)10-4-5-10)7-6-12(22-14)8-15(20)17-11-2-1-3-11/h6-7,10-14,19H,1-5,8-9H2,(H,17,20)(H,18,21)/t12-,13-,14+/m1/s1	RGLUKSSVDYQFDC-MCIONIFRSA-N	C16H24N2O4	308.373	C1CC(C1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3CC3				lincs	LSM-10096;	;formula	C16H24N2O4
chebi:36191				hexenedioate		hexenedioates		chebi:28965		
chebi:18473				(-)-9,10-dihydrojasmonic acid		(-)-dihydrojasmonic acid	2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid	C12H20O3	CCCCC[C@@H]1[C@H](CCC1=O)CC(O)=O	[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid	InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10-/m1/s1	PQEYTAGBXNEUQL-NXEZZACHSA-N	212.28540		chebi:25754	chebi:23747		beilstein	2726137;	;formula	C12H20O3
chebi:2549				albuterol		239.31070	Albuterol	4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol	Proventil	C13H21NO3	Salbutamol	InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3	CC(C)(C)NCC(O)c1ccc(O)c(CO)c1	NDAUXUAQIAJITI-UHFFFAOYSA-N		chebi:25990		wikipedia	Albuterol;	;lincs	LSM-5178;	;kegg	D02147;	;hmdb	HMDB01937;	;formula	C13H21NO3;	;cas	18559-94-9;	;drugbank	DB01001;	;pmid	9847435	8267204;	;reaxys	2213614
chebi:119051				3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]benzamide		C20H27FN4O3	QKYXERGZTDIPLJ-LNLFQRSKSA-N	390.453	CC(C)C1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	InChI=1S/C20H27FN4O3/c1-13(2)18-11-25(24-23-18)9-8-16-6-7-17(19(12-26)28-16)22-20(27)14-4-3-5-15(21)10-14/h3-5,10-11,13,16-17,19,26H,6-9,12H2,1-2H3,(H,22,27)/t16-,17-,19-/m0/s1				lincs	LSM-30500;	;formula	C20H27FN4O3
chebi:2621				amaranthin		InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33,35-39H,4-5,8H2,(H5,34,40,41,42,43,44,45,46,47)/t12-,14-,17+,18+,19-,20-,21-,22+,23-,24+,29-,30+/m0/s1	Amaranthin betacyanin	(1E,2S)-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5-[(beta-D-glucopyranosyluronic acid)-(1->2)-beta-D-glucopyranosyloxy]-6-hydroxy-2,3-dihydro-1H-indolium-2-carboxylate	OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\\[N+](=C/C=C4\\C[C@H](NC(=C4)C(O)=O)C(O)=O)c3cc2O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O	726.59300	betanidin 5-O-beta-[1''->2']-glucuronosyl-beta-glucoside	ATSKDYKYMQVTGH-POBNKHOBSA-N	Amaranthin	C30H34N2O19	betanidin 5-O-sophorobiuronic acid	Amarantin				kegg	C08537;	;hmdb	HMDB29406;	;formula	C30H34N2O19;	;cas	15167-84-7;	;reaxys	8183321;	;knapsack	C00001581;	;metacyc	CPD-8658
chebi:117756				4,4,4-trifluoro-N-[[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		LBVOXJOHMPITGR-DBYOASNMSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-41(5,37)38)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)25(35)11-12-27(28,29)30/h9-10,14,18-20,24,31,34H,6-8,11-13,15-17H2,1-5H3/t18-,19-,20-,24-/m1/s1	609.701	C27H42F3N3O7S		chebi:24995		lincs	LSM-29205;	;formula	C27H42F3N3O7S
chebi:100006				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,3R,6S)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		475.443	VZUMNNKKGVSTKF-CEQIKUNHSA-N	C1OC2=C(O1)C=C(C=C2)CNC(=O)C[C@H]3C=C[C@H]([C@@H](O3)CO)NC(=O)NC4=C(C=CC(=C4)F)F	C23H23F2N3O6	InChI=1S/C23H23F2N3O6/c24-14-2-4-16(25)18(8-14)28-23(31)27-17-5-3-15(34-21(17)11-29)9-22(30)26-10-13-1-6-19-20(7-13)33-12-32-19/h1-8,15,17,21,29H,9-12H2,(H,26,30)(H2,27,28,31)/t15-,17-,21+/m1/s1				lincs	LSM-11385;	;formula	C23H23F2N3O6
chebi:77806				(13Z,16Z)-docosadienoate		335.54440	InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-	C22H39O2	(13Z,16Z)-docosa-13,16-dienoate	CCCCC\\C=C/C\\C=C/CCCCCCCCCCCC([O-])=O	(13Z,16Z)-docosadienoate	HVGRZDASOHMCSK-HZJYTTRNSA-M		chebi:76567	chebi:78894	chebi:57560		pmid	10712534;	;formula	C22H39O2
chebi:105608				5-[diethylamino(oxo)methyl]-4-methyl-2-(1-oxopentylamino)-3-thiophenecarboxylic acid methyl ester		C17H26N2O4S	354.466	CCCCC(=O)NC1=C(C(=C(S1)C(=O)N(CC)CC)C)C(=O)OC	InChI=1S/C17H26N2O4S/c1-6-9-10-12(20)18-15-13(17(22)23-5)11(4)14(24-15)16(21)19(7-2)8-3/h6-10H2,1-5H3,(H,18,20)	PSYAGVVETKNVPF-UHFFFAOYSA-N				lincs	LSM-16971;	;formula	C17H26N2O4S
chebi:29930				trioxidophosphate(.2-)		[PO3](.2-)	[O]P([O-])[O-]	PO3(.2-)	O3P	InChI=1S/O3P/c1-4(2)3/q-2	trioxidophosphate(.2-)	UVQGZXCFEVOXIZ-UHFFFAOYSA-N	78.97196		chebi:29258		formula	O3P
chebi:1442				3-Acetyl-1-tigloylazadirachtinin		C35H44O16	COC(=O)[C@@]1(O)OC[C@@]23[C@H]4[C@@H](OC[C@@]4([C@@H](C[C@@H]2OC(=O)C(\\C)=C\\C)OC(C)=O)C(=O)OC)[C@H]2O[C@]4(C)[C@H]5C[C@H](O[C@@H]6OC=C[C@]56O)[C@]4(O)[C@@]2(C)[C@H]13	InChI=1S/C35H44O16/c1-8-15(2)24(37)49-18-12-19(48-16(3)36)32(26(38)43-6)13-46-21-22(32)31(18)14-47-34(41,27(39)44-7)25(31)29(4)23(21)51-30(5)17-11-20(35(29,30)42)50-28-33(17,40)9-10-45-28/h8-10,17-23,25,28,40-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30-,31+,32+,33+,34+,35+/m1/s1	PRHIFRRGZHSCGI-WKVRWLKDSA-N	720.716	3-Acetyl-1-tigloylazadirachtinin				kegg	C11047;	;formula	C35H44O16
chebi:66955				olivetolic acid		SXFKFRRXJUJGSS-UHFFFAOYSA-N	6-pentyl-beta-resorcylic acid	allazetolcarboxylic acid	CCCCCc1cc(O)cc(O)c1C(O)=O	2,4-dihydroxy-6-pentylbenzoic acid	olivetolcarboxylic acid	InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)	C12H16O4	224.25300		chebi:22723	chebi:25384		cas	491-72-5;	;reaxys	2807862;	;pmid	22802619	19454282;	;formula	C12H16O4;	;metacyc	CPD-7165
chebi:129265				(6S,7S,8R)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		KVDPTJOHHVUPNF-LQWHRVPQSA-N	InChI=1S/C21H24N2O4/c1-27-13-20(26)22-10-17-21(18(12-24)23(17)19(25)11-22)16-8-6-15(7-9-16)5-4-14-2-3-14/h6-9,14,17-18,21,24H,2-3,10-13H2,1H3/t17-,18+,21+/m1/s1	C21H24N2O4	COCC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4	368.427				lincs	LSM-40816;	;formula	C21H24N2O4
chebi:39452				trans-9-undecenoic acid		undec-9t-enoic acid	11:1, n-2 trans	(E)-undec-9-enoic acid	184.27530	Undec-9t-ensaeure	C11H20O2	C11:1, n-2 trans	(9E)-undec-9-enoic acid	InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)/b3-2+	C\\C=C\\CCCCCCCC(O)=O	QDRSJFZQMOOSAF-NSCUHMNNSA-N	trans-Delta(9)-Undecensaeure	trans-Delta(9)-Undecylensaeure	trans-9-undecenoic acid	(E)-9-undecenoic acid	trans-undec-9-enoic acid		chebi:39453		cas	37973-84-5;	;beilstein	1723196;	;reaxys	1723196;	;formula	C11H20O2;	;lipid_maps_instance	LMFA01030035
chebi:92845				3-(2-hydroxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one		RCEFMOGVOYEGJN-UHFFFAOYSA-N	C16H13N3O4	311.293	InChI=1S/C16H13N3O4/c20-15-7-2-1-6-14(15)18-9-8-13(17-16(18)21)11-4-3-5-12(10-11)19(22)23/h1-8,10,20H,9H2,(H,17,21)	C1C=C(NC(=O)N1C2=CC=CC=C2O)C3=CC(=CC=C3)[N+](=O)[O-]				lincs	LSM-3071;	;formula	C16H13N3O4
chebi:107838				2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)thio]-1-(4-phenyl-1-piperazinyl)ethanone		InChI=1S/C24H27N5OS/c1-24(2)16-18-8-6-7-11-20(18)22-25-26-23(29(22)24)31-17-21(30)28-14-12-27(13-15-28)19-9-4-3-5-10-19/h3-11H,12-17H2,1-2H3	C24H27N5OS	433.571	HWMDZNYGSYCFAI-UHFFFAOYSA-N	CC1(CC2=CC=CC=C2C3=NN=C(N31)SCC(=O)N4CCN(CC4)C5=CC=CC=C5)C				lincs	LSM-19215;	;formula	C24H27N5OS
chebi:21188				L-2'-bromophenylalanine		(S)-2-amino-3-(2-bromophenyl)propanoic acid	L-2'-bromophenylalanine		chebi:22933		formula	
chebi:84812				1-[(11Z)-octadecenoyl]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)]-docosahexaenoyl-sn-glycero-3-phosphocholine		CCCCCC\\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	GPCho(18:1/22:6)	1-Vaccenoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine	(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	GPCho(18:1n7/22:6n3)	PC(18:1w7/22:6w3)	InChI=1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,24-25,29,31,35,37,46H,6-7,9,11-13,15,18,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,25-24-,31-29-,37-35-/t46-/m1/s1	PC(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	832.14030	ZEAKXAXFIRHBSN-WDYLLCCDSA-N	Phosphatidylcholine(18:1n7/22:6n3)	Phosphatidylcholine(18:1/22:6)	C48H82NO8P	PC(18:1n7/22:6n3)	PC(18:1/22:6)	GPCho(18:1w7/22:6w3)		chebi:64521		hmdb	HMDB08090;	;formula	C48H82NO8P;	;lipid_maps_instance	LMGP01010847
chebi:98506				LSM-9885		CN1C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	InChI=1S/C29H35N3O5/c1-31-19-26-25(35-3)13-12-23(37-26)14-15-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23+,25-,26+/m0/s1	DIIJYNJFSHJSFY-ALNDXVPUSA-N	505.606	C29H35N3O5		chebi:24995		lincs	LSM-9885;	;formula	C29H35N3O5
chebi:69261				asnipyrone B		InChI=1S/C20H20O3/c1-15(11-16(2)12-17-7-5-4-6-8-17)9-10-18-13-19(22-3)14-20(21)23-18/h4-14H,1-3H3/b10-9+,15-11+,16-12+	COc1cc(\\C=C\\C(C)=C\\C(C)=C\\c2ccccc2)oc(=O)c1	308.37100	NLLRTVRDMOKHDF-RMMMMZSOSA-N	C20H20O3	6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl]-4-methoxy-2H-pyran-2-one		chebi:75885		reaxys	5086128;	;formula	C20H20O3;	;pmid	21774474
chebi:16244		chebi:12047	chebi:20484		4-(trimethylammonio)butanoate		JHPNVNIEXXLNTR-UHFFFAOYSA-N	gamma-butyrobetaine	C[N+](C)(C)CCCC([O-])=O	InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3	C7H15NO2	4-(trimethylammonio)butanoate	3-Dehydroxycarnitine	butyrobetaine	gamma-Butyrobetain	4-butyrobetaine	4-(N-trimethylamino)butyrate	145.19954	deoxycarnitine	Actinine				beilstein	3538300;	;hmdb	HMDB06831;	;formula	C7H15NO2;	;cas	407-64-7;	;metacyc	GAMMA-BUTYROBETAINE;	;pmid	398096	3148329;	;ecmdb	ECMDB21336;	;reaxys	3538300
chebi:27476		chebi:22812	chebi:45396	chebi:10410		beta-D-ribopyranose		O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O	beta-D-Ribopyranose	Ribose	beta-D-ribopyranose	RIBOSE(PYRANOSE FORM)	150.12990	SRBFZHDQGSBBOR-TXICZTDVSA-N	C5H10O5	InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m1/s1		chebi:47006		beilstein	1722186;	;pdbechem	RIP;	;kegg	C08353;	;formula	C5H10O5;	;gmelin	746556;	;cas	7296-60-8;	;drugbank	DB04286;	;reaxys	1722186
chebi:53772				(S)-aceprometazine		XLOQNFNTQIRSOX-ZDUSSCGKSA-N	326.45600	InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3/t13-/m0/s1	C[C@@H](CN1c2ccccc2Sc2ccc(cc12)C(C)=O)N(C)C	1-{10-[(2S)-2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethanone	C19H22N2OS		chebi:53770		formula	C19H22N2OS
chebi:102932				N-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide		CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H](C)[C@@H](CN(C)CC2=C(C=CC(=C2)F)F)OC)[C@H](C)CO	484.602	InChI=1S/C24H34F2N2O4S/c1-17-6-9-22(10-7-17)33(30,31)28(19(3)16-29)13-18(2)24(32-5)15-27(4)14-20-12-21(25)8-11-23(20)26/h6-12,18-19,24,29H,13-16H2,1-5H3/t18-,19+,24+/m0/s1	C24H34F2N2O4S	VKCFDPYGFDYBIC-XLNZFTOWSA-N		chebi:35358		lincs	LSM-14278;	;formula	C24H34F2N2O4S
chebi:118971				2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		411.495	C23H29N3O4	YNMAXJORQBUKHH-SEVLPDGMSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3	InChI=1S/C23H29N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-9,12,16,19-21,27H,10-11,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19+,20+,21+/m1/s1				lincs	LSM-30420;	;formula	C23H29N3O4
chebi:95697				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-(4-methyl-1-piperazinyl)benzamide		OIASBGFOQSUHIL-UFPGJGBJSA-N	InChI=1S/C28H43N7O4/c1-21-16-35(22(2)19-36)27(37)6-5-11-34-17-24(29-30-34)20-39-26(21)18-32(4)28(38)23-7-9-25(10-8-23)33-14-12-31(3)13-15-33/h7-10,17,21-22,26,36H,5-6,11-16,18-20H2,1-4H3/t21-,22+,26+/m1/s1	C28H43N7O4	541.687	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3=CC=C(C=C3)N4CCN(CC4)C)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-7076;	;formula	C28H43N7O4
chebi:107448				N-(2-methoxyethyl)-1-methyl-2-oxo-6-benzo[cd]indolesulfonamide		WGVIVONLYOPDGA-UHFFFAOYSA-N	320.365	C15H16N2O4S	InChI=1S/C15H16N2O4S/c1-17-12-6-7-13(22(19,20)16-8-9-21-2)10-4-3-5-11(14(10)12)15(17)18/h3-7,16H,8-9H2,1-2H3	CN1C2=C3C(=C(C=C2)S(=O)(=O)NCCOC)C=CC=C3C1=O				lincs	LSM-18803;	;formula	C15H16N2O4S
chebi:96017				4-chloro-N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		XRXVGTRBMNTJPS-FVJLSDCUSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO	InChI=1S/C22H32ClN5O5S/c1-16-12-27(17(2)14-29)22(30)5-4-10-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,11,16-17,21,29H,4-5,10,12-15H2,1-3H3/t16-,17+,21-/m0/s1	514.040	C22H32ClN5O5S		chebi:24995		lincs	LSM-7396;	;formula	C22H32ClN5O5S
chebi:65906				formobactin		CCCCCCCCCC(OC(=O)[C@H](CCCCN(O)C=O)NC(=O)c1nc(oc1C)-c1ccccc1O)C(C)(C)C(=O)NC1CCCCN(O)C1=O	743.88670	C38H57N5O10	ZZBSPTCNZDTZBR-QGXZNONUSA-N	1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2,2-dimethyl-1-oxododecan-3-yl N(6)-formyl-N(6)-hydroxy-N(2)-{[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]carbonyl}-L-lysinate	InChI=1S/C38H57N5O10/c1-5-6-7-8-9-10-11-22-31(38(3,4)37(49)40-28-19-15-17-24-43(51)35(28)47)53-36(48)29(20-14-16-23-42(50)25-44)39-33(46)32-26(2)52-34(41-32)27-18-12-13-21-30(27)45/h12-13,18,21,25,28-29,31,45,50-51H,5-11,14-17,19-20,22-24H2,1-4H3,(H,39,46)(H,40,49)/t28?,29-,31?/m0/s1		chebi:23445	chebi:33308		pmid	8931715;	;formula	C38H57N5O10
chebi:75480				Ins-1-P-Cer-A 42:0(1-)		IPC-A 42:0(1-)	C48H95NO11P	893.24180	inositol-P-ceramide A 42:0(1-)	O[C@H](C[*])[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C[*]		chebi:74503		formula	C48H95NO11P
chebi:117547				2-[(1R,3R,4aS,9aR)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C24H28N2O6S/c27-14-22-24-20(11-17(31-22)12-23(28)25-13-15-6-7-15)19-10-16(8-9-21(19)32-24)26-33(29,30)18-4-2-1-3-5-18/h1-5,8-10,15,17,20,22,24,26-27H,6-7,11-14H2,(H,25,28)/t17-,20+,22-,24-/m1/s1	472.556	UITZQDWRSZBATF-LWSJSWBQSA-N	C24H28N2O6S	C1CC1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5		chebi:35358		lincs	LSM-28996;	;formula	C24H28N2O6S
chebi:130990				(2S,3S)-1-[cyclopentyl(oxo)methyl]-2-(hydroxymethyl)-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-6-carboxamide		385.501	CC(C)NC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)C3CCCC3)CO)C4=CC=CC=C4	InChI=1S/C22H31N3O3/c1-15(2)23-21(28)24-13-22(14-24)19(16-8-4-3-5-9-16)18(12-26)25(22)20(27)17-10-6-7-11-17/h3-5,8-9,15,17-19,26H,6-7,10-14H2,1-2H3,(H,23,28)/t18-,19+/m1/s1	C22H31N3O3	OTKFBCIOELUYNZ-MOPGFXCFSA-N				lincs	LSM-42538;	;formula	C22H31N3O3
chebi:126589				[(1R)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-(4-fluorophenyl)methanone		487.546	NSLDSLPHAKJPDW-FQEVSTJZSA-N	CCS(=O)(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5=CC=C(C=C5)F	InChI=1S/C24H26FN3O5S/c1-3-34(31,32)27-12-24(13-27)14-28(23(30)15-4-6-16(25)7-5-15)20(11-29)22-21(24)18-9-8-17(33-2)10-19(18)26-22/h4-10,20,26,29H,3,11-14H2,1-2H3/t20-/m0/s1	C24H26FN3O5S				lincs	LSM-38153;	;formula	C24H26FN3O5S
chebi:31340				Calcium folinate		C20H21CaN7O7	Calcium folinate	Leucovorin calcium				cas	1492-18-8;	;kegg	D01211;	;formula	C20H21CaN7O7
chebi:78992				trans-2-pentadecenoic acid		(2E)-pentadec-2-enoic acid	240.38160	CCCCCCCCCCCC\\C=C\\C(O)=O	C15H28O2	InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h13-14H,2-12H2,1H3,(H,16,17)/b14-13+	HOGWBMWOBRRKCD-BUHFOSPRSA-N		chebi:79020	chebi:75088		reaxys	1774135;	;formula	C15H28O2;	;lipid_maps_instance	LMFA01030052
chebi:40676				(4R)-4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide		InChI=1S/C13H14N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H2,14,17,18)/t11-/m0/s1	ZWTSOJQGEWPWGO-NSHDSACASA-N	[H]O[C@]1([H])c2c([H])c(sc2S(=O)(=O)N(c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])C1([H])[H])S(=O)(=O)N([H])[H]	390.45814	3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPHENYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE	(4R)-4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide	C13H14N2O6S3		chebi:35358		pdbechem	AL2;	;formula	C13H14N2O6S3
chebi:37083				cis-glycoluril		[H][C@@]12NC(=O)N[C@]1([H])NC(=O)N2	InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2+	cis-tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione	142.11620	GLYCOLURIL	VPVSTMAPERLKKM-XIXRPRMCSA-N	C4H6N4O2		chebi:42946		beilstein	5153;	;pdbechem	GLL;	;formula	C4H6N4O2
chebi:32509				pirinixic acid		(4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio)acetic acid	((4-Chloro-6-((2,3-dimethylphenyl)amino)-2-pyrimidinyl)thio)acetic acid	SZRPDCCEHVWOJX-UHFFFAOYSA-N	Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C	InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)	WY-14,643	C14H14ClN3O2S	323.79868	({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)acetic acid		chebi:35683		wikipedia	Pirinixic_Acid;	;cas	50892-23-4;	;lincs	LSM-2015;	;kegg	C15617;	;formula	C14H14ClN3O2S
chebi:108029				2,5-dimethyl-N-[(2-nitrophenyl)methylideneamino]-3-furancarboxamide		CC1=CC(=C(O1)C)C(=O)NN=CC2=CC=CC=C2[N+](=O)[O-]	InChI=1S/C14H13N3O4/c1-9-7-12(10(2)21-9)14(18)16-15-8-11-5-3-4-6-13(11)17(19)20/h3-8H,1-2H3,(H,16,18)	287.271	PNASZGKAFKRRQX-UHFFFAOYSA-N	C14H13N3O4				lincs	LSM-19406;	;formula	C14H13N3O4
chebi:20910				D-arabinaric acid		D-arabinaric acid	InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t2-,3-/m0/s1	NPTTZSYLTYJCPR-HRFVKAFMSA-N	C5H8O7	180.11282	[H][C@@](O)(C(O)=O)C([H])(O)[C@]([H])(O)C(O)=O		chebi:22592		beilstein	1726876;	;formula	C5H8O7
chebi:111026				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27+,33+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	608.813	C35H52N4O5	FHYFYPZRCDKSKV-SQQWPVGBSA-N		chebi:24995		lincs	LSM-22469;	;formula	C35H52N4O5
chebi:95559				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C26H36N6O3/c1-19-13-32(20(2)17-33)26(34)7-5-11-31-15-23(28-29-31)18-35-25(19)16-30(3)14-21-8-9-22-6-4-10-27-24(22)12-21/h4,6,8-10,12,15,19-20,25,33H,5,7,11,13-14,16-18H2,1-3H3/t19-,20+,25+/m1/s1	PJEXWGOYWCOKCP-RNHFSVANSA-N	C26H36N6O3	480.603	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-6938;	;formula	C26H36N6O3
chebi:57633				(S)-3-(indol-3-yl)-2-oxobutyrate		C12H10NO3	C[C@H](C(=O)C([O-])=O)c1c[nH]c2ccccc12	216.21270	VSANSNPZLCXLRK-ZETCQYMHSA-M	InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/p-1/t7-/m0/s1	(3S)-3-(1H-indol-3-yl)-2-oxobutanoate		chebi:35179		formula	C12H10NO3
chebi:94239				1'-(phenylmethyl)-2'-spiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-indole]one		JOMQEKIENWKNHV-UHFFFAOYSA-N	C21H17N3O2	InChI=1S/C21H17N3O2/c25-20-21(23-22-17-11-5-7-13-19(17)26-21)16-10-4-6-12-18(16)24(20)14-15-8-2-1-3-9-15/h1-13,22-23H,14H2	343.379	C1=CC=C(C=C1)CN2C3=CC=CC=C3C4(C2=O)NNC5=CC=CC=C5O4				lincs	LSM-4862;	;formula	C21H17N3O2
chebi:52979		chebi:52418	chebi:52963		N-tetracosanoylphytosphingosine		C42H85NO4	ceramide-2 (phytosphingosine:N-C24:0)	InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42,44-45,47H,3-38H2,1-2H3,(H,43,46)/t39-,40+,42-/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	N-tetracosanoylphytosphingosine	668.12860	N-(tetracosanoyl)-4R-hydroxysphinganine	N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide	cer2_24	N-tetracosanoyl-4-hydroxysphinganine	(2S,3S,4R)-N-tetracosanoyl-2-amino-1,3,4-octadecanetriol	ZESJDNWGTANZCC-LFVSMIGWSA-N		chebi:31998		reaxys	3635804;	;formula	C42H85NO4	668.12860
chebi:81609				Pyrene-1,8-dione		InChI=1S/C16H8O2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8H	1,8-Pyrenequinone	O=c1ccc2ccc3ccc(=O)c4ccc1c2c34	232.23350	C16H8O2	XETOQIJGUBNXLQ-UHFFFAOYSA-N				cas	2304-85-0;	;kegg	C18258;	;formula	C16H8O2
chebi:83116				(3Z,6Z)-dodeca-3,6-dien-1-yl hydrogen sulfate		InChI=1S/C12H22O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h6-7,9-10H,2-5,8,11-12H2,1H3,(H,13,14,15)/b7-6-,10-9-	CCCCC\\C=C/C\\C=C/CCOS(O)(=O)=O	(3Z,6Z)-dodeca-3,6-dien-1-yl hydrogen sulfate	262.36600	HHHCTRTWEMFDIL-HZJYTTRNSA-N	C12H22O4S		chebi:25704	chebi:26819		formula	C12H22O4S
chebi:119685				(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		KFAQLLCHSMBKLV-XHNVNVPESA-N	C27H33N3O6	InChI=1S/C27H33N3O6/c1-18-13-30(19(2)16-31)27(32)22-10-20(6-5-9-33-4)12-28-26(22)36-25(18)15-29(3)14-21-7-8-23-24(11-21)35-17-34-23/h7-8,10-12,18-19,25,31H,9,13-17H2,1-4H3/t18-,19-,25+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	495.568				lincs	LSM-31130;	;formula	C27H33N3O6
chebi:73119				(11Z,14Z)-eicosadienoylcarnitine		3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-4-(trimethylammonio)butanoate	3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-4-(trimethylazaniumyl)butanoate	InChI=1S/C27H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h9-10,12-13,25H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-	C27H49NO4	451.68230	OLZWDVKTOGTVLC-UTJQPWESSA-N	CCCCC\\C=C/C\\C=C/CCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	11-cis,14-cis-eicosadienoylcarnitine	(11Z,14Z)-icosadienoylcarnitine	11-cis,14-cis-icosadienoylcarnitine		chebi:33308	chebi:17387		pmid	23315938;	;formula	C27H49NO4
chebi:117747				4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	InChI=1S/C33H46F3N3O5/c1-23-19-39(24(2)22-40)32(42)28-18-27(37-31(41)15-16-33(34,35)36)13-14-29(28)44-25(3)10-8-9-17-43-30(23)21-38(4)20-26-11-6-5-7-12-26/h5-7,11-14,18,23-25,30,40H,8-10,15-17,19-22H2,1-4H3,(H,37,41)/t23-,24+,25+,30-/m0/s1	OMPYFAIFRLVIFJ-RPQPUBLWSA-N	621.732	C33H46F3N3O5		chebi:24995		lincs	LSM-29196;	;formula	C33H46F3N3O5
chebi:31441		chebi:63600		fluticasone propionate		6alpha,9-difluoro-17beta-{[(fluoromethyl)sulfanyl]carbonyl}-11beta-hydroxy-16-methyl-3-oxoandrosta-1,4-dien-17alpha-yl propanoate	500.57185	Fluticasone propionate	C25H31F3O5S	WMWTYOKRWGGJOA-CENSZEJFSA-N	InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1	Cutivate	[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C		chebi:77166	chebi:36243	chebi:51277		wikipedia	Fluticasone_Propionate;	;cas	80474-14-2;	;kegg	D01708;	;formula	C25H31F3O5S;	;patent	US4335121	NL8100707;	;beilstein	6944704;	;drugbank	DB00588;	;reaxys	6944704
chebi:98043				LSM-9422		476.500	URFCUUZYVKRCRT-VFXZHPAVSA-N	C1[C@H]2[C@@H]([C@H]([C@H](N2C(=O)CC3=CC=CC=N3)C4=CC=CC(=O)N41)C(=O)NCC5=CC=C(C=C5)F)CO	InChI=1S/C26H25FN4O4/c27-17-9-7-16(8-10-17)13-29-26(35)24-19(15-32)21-14-30-20(5-3-6-22(30)33)25(24)31(21)23(34)12-18-4-1-2-11-28-18/h1-11,19,21,24-25,32H,12-15H2,(H,29,35)/t19-,21-,24+,25+/m0/s1	C26H25FN4O4		chebi:46770		lincs	LSM-9422;	;formula	C26H25FN4O4
chebi:106050				N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-propan-2-yl-4-pyridinecarboxamide		CC1=CC2=C(C=C1)C=C(C(=O)N2)CN(C(C)C)C(=O)C3=CC=NC=C3	C20H21N3O2	QYJVCMLMINQANH-UHFFFAOYSA-N	335.400	InChI=1S/C20H21N3O2/c1-13(2)23(20(25)15-6-8-21-9-7-15)12-17-11-16-5-4-14(3)10-18(16)22-19(17)24/h4-11,13H,12H2,1-3H3,(H,22,24)				lincs	LSM-17411;	;formula	C20H21N3O2
chebi:125378				N-[(4-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-pyridinamine		IFOHRIXRQPOHQZ-UHFFFAOYSA-N	InChI=1S/C21H18ClN3/c1-14-20(17-6-2-3-7-18(17)24-14)21(15-9-11-16(22)12-10-15)25-19-8-4-5-13-23-19/h2-13,21,24H,1H3,(H,23,25)	CC1=C(C2=CC=CC=C2N1)C(C3=CC=C(C=C3)Cl)NC4=CC=CC=N4	C21H18ClN3	347.841				lincs	LSM-36860;	;formula	C21H18ClN3
chebi:130010				[(1R)-1'-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-(2-pyrazinyl)methanone		JJUNUAOWOSGWIP-QFIPXVFZSA-N	InChI=1S/C26H25N5O5S/c1-36-17-7-8-19-20(11-17)29-24-22(13-32)31(25(33)21-12-27-9-10-28-21)16-26(23(19)24)14-30(15-26)37(34,35)18-5-3-2-4-6-18/h2-12,22,29,32H,13-16H2,1H3/t22-/m0/s1	C26H25N5O5S	519.574	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)S(=O)(=O)C5=CC=CC=C5)C(=O)C6=NC=CN=C6)CO				lincs	LSM-41561;	;formula	C26H25N5O5S
chebi:103302				LSM-14646		C26H32N4O3	448.558	CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3CC4=CC=CC=N4)CN2C1=O)CO)C(=O)N5CCCCC5	ARIBYWLZPORNAU-AZOUXBGGSA-N	InChI=1S/C26H32N4O3/c1-2-8-18-10-11-21-24-23(26(33)28-13-6-3-7-14-28)20(17-31)22(16-30(21)25(18)32)29(24)15-19-9-4-5-12-27-19/h2,4-5,8-12,20,22-24,31H,3,6-7,13-17H2,1H3/t20-,22-,23+,24+/m1/s1				lincs	LSM-14646;	;formula	C26H32N4O3
chebi:65621				3beta-[(beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4-dimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one		LCNZQZQWMXUXKA-MKWWFOLFSA-N	C54H80O21	(3beta,16beta,20R)-16-({2-O-acetyl-3-O-[2-O-(3,4-dimethoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-en-3-yl beta-D-glucopyranoside	InChI=1S/C54H80O21/c1-25(2)9-13-34(57)26(3)54(65)40(21-33-31-12-11-29-20-30(15-17-52(29,5)32(31)16-18-53(33,54)6)71-49-44(63)43(62)42(61)39(22-55)72-49)73-51-47(70-27(4)56)45(36(59)24-69-51)75-50-46(41(60)35(58)23-68-50)74-48(64)28-10-14-37(66-7)38(19-28)67-8/h10-11,14,19,25-26,30-33,35-36,39-47,49-51,55,58-63,65H,9,12-13,15-18,20-24H2,1-8H3/t26-,30-,31+,32-,33-,35+,36-,39+,40-,41-,42+,43-,44+,45-,46+,47+,49+,50-,51-,52-,53-,54+/m0/s1	[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(OC)c(OC)c3)[C@H]2OC(C)=O)[C@]1(O)[C@@H](C)C(=O)CCC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1065.20040		chebi:22798	chebi:36054	chebi:47622		pmid	11515577	12398536;	;formula	C54H80O21
chebi:129370				N-[(3S,9R,10S)-9-[[[anilino(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3	650.730	UYKGAEVYWNTSSF-MVPDCNEZSA-N	InChI=1S/C33H45F3N4O6/c1-22-19-40(23(2)21-41)31(43)27-18-26(37-30(42)15-16-33(34,35)36)13-14-28(27)46-24(3)10-8-9-17-45-29(22)20-39(4)32(44)38-25-11-6-5-7-12-25/h5-7,11-14,18,22-24,29,41H,8-10,15-17,19-21H2,1-4H3,(H,37,42)(H,38,44)/t22-,23+,24-,29-/m0/s1	C33H45F3N4O6		chebi:24995		lincs	LSM-40921;	;formula	C33H45F3N4O6
chebi:30843				oxomalonate(1-)		InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-1	XEEVLJKYYUVTRC-UHFFFAOYSA-M	C3HO5	carboxy(oxo)acetate	OC(=O)C(=O)C([O-])=O	117.03704		chebi:35695		gmelin	325478;	;formula	C3HO5
chebi:69821				12-deoxyphorbaldehyde-13-hexadecanoate		(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-Formyl-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl palmitate	NFTGKFBSWRGMSO-IEIRSVMLSA-N	[H][C@@]12C=C(C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(=O)CCCCCCCCCCCCCCC)[C@@]2([H])C1(C)C)C=O	C36H56O6	InChI=1S/C36H56O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(38)42-35-22-26(3)36(41)28(31(35)33(35,4)5)21-27(24-37)23-34(40)29(36)20-25(2)32(34)39/h20-21,24,26,28-29,31,40-41H,6-19,22-23H2,1-5H3/t26-,28+,29-,31-,34-,35+,36-/m1/s1	584.82620		chebi:37532		pmid	21534540;	;formula	C36H56O6
chebi:132987				alliin zwitterion		XUHLIQGRKRUKPH-DYEAUMGKSA-N	C6H11NO3S	[S@@](C[C@@H](C([O-])=O)[NH3+])(CC=C)=O	177.223	(2R)-2-azaniumyl-3-[(S)-prop-2-ene-1-sulfinyl]propanoate	InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1		chebi:59869		formula	C6H11NO3S
chebi:107724				N-[4-(1-piperidinyl)phenyl]-2-quinolinecarboxamide		331.412	InChI=1S/C21H21N3O/c25-21(20-13-8-16-6-2-3-7-19(16)23-20)22-17-9-11-18(12-10-17)24-14-4-1-5-15-24/h2-3,6-13H,1,4-5,14-15H2,(H,22,25)	C1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=NC4=CC=CC=C4C=C3	YJHVUWMPEWYYIX-UHFFFAOYSA-N	C21H21N3O				lincs	LSM-19103;	;formula	C21H21N3O
chebi:44673				N(5)-acetyl-L-ornithine		N(5)-acetyl-L-ornithine	N(delta)-Acetylornithine	N(5)-Acetyl-L-ornithine	C7H14N2O3	SRXKAYJJGAAOBP-LURJTMIESA-N	174.19770	CC(=O)NCCC[C@H](N)C(O)=O	InChI=1S/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1		chebi:133179	chebi:86496	chebi:17339		beilstein	1724718;	;cas	2185-16-2;	;pdbechem	ORQ;	;formula	C7H14N2O3
chebi:15634		chebi:19107	chebi:697	chebi:11303		10-formyldihydrofolic acid		InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t13-/m0/s1	10-formyl-7,8-dihydrofolate	10-Formyldihydrofolate	N-(10-formyl-7,8-dihydropteroyl)-L-glutamate	10-formyldihydrofolic acid	[H]C(=O)N(CC1=Nc2c(NC1)nc(N)[nH]c2=O)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	UXFQDXABPXWSTK-ZDUSSCGKSA-N	471.42372	C20H21N7O7	N-(4-{N-[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]formamido}benzoyl)-L-glutamic acid		chebi:23743		beilstein	70909;	;cas	28459-40-7;	;kegg	C03204;	;formula	C20H21N7O7
chebi:3133				bitolterol		InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3	bitolterolum	4-[2-(tert-butylamino)-1-hydroxyethyl]-o-phenylene di-p-toluate	FZGVEKPRDOIXJY-UHFFFAOYSA-N	bitolterol	C28H31NO5	4-(2-(tert-butylamino)-1-hydroxyethyl)-o-phenylene di-p-toluate	Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(O)CNC(C)(C)C	461.54940	bis(4-methylbenzoic acid) 4-[2-(tert-butylamino)-1-hydroxyethyl]-1,2-phenylene ester	4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate)		chebi:35681	chebi:33308	chebi:23981		wikipedia	Bitolterol;	;beilstein	2229527;	;kegg	C06853	D07534;	;formula	C28H31NO5;	;drugbank	DB00901;	;cas	30392-40-6;	;patent	US4138581	DE2015573;	;reaxys	2229527;	;pmid	3278878	473792
chebi:97276				N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		BNYRIOADMGPGIR-SELNLUPBSA-N	C23H33ClN2O4S	InChI=1S/C23H33ClN2O4S/c1-18(14-26(19(2)17-27)15-20-10-8-9-13-22(20)24)23(30-4)16-25(3)31(28,29)21-11-6-5-7-12-21/h5-13,18-19,23,27H,14-17H2,1-4H3/t18-,19+,23-/m1/s1	C[C@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@@H](CN(C)S(=O)(=O)C2=CC=CC=C2)OC	469.039		chebi:35358		lincs	LSM-8655;	;formula	C23H33ClN2O4S
chebi:90945				dTDP-4-ammonio-2,3,4,6-tetradeoxy-alpha-D-glucose(1-)		QBCDCCNQCPTNSU-GSZZWUTPSA-M	514.339	InChI=1S/C16H27N3O12P2/c1-8-6-19(16(22)18-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(17)9(2)28-14/h6,9-14,20H,3-5,7,17H2,1-2H3,(H,23,24)(H,25,26)(H,18,21,22)/p-1/t9-,10+,11+,12-,13-,14-/m1/s1	5'-O-{[({[(2R,5S,6R)-5-azaniumyl-6-methyloxan-2-yl]oxy}phosphinato)oxy]phosphinato}thymidine	C16H26N3O12P2	[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)[NH3+])C)(=O)[O-])(=O)[O-])[C@H](C1)O	dTDP-4-amino-2,3,4,6-tetradeoxy-alpha-D-hexopyranose	dTDP-4-ammonio-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranose(1-)				metacyc	CPD-13383;	;formula	C16H26N3O12P2
chebi:84298				2,5-S,S'-dicysteinyldopa		2,5-S,S-dicysteinyl-3,4-dihydroxyphenylalanine	2,5-S,S-Dicysteinyldopa	C15H21N3O8S2	PYGLBYQINHTALU-FXQIFTODSA-N	3-(2,5-S,S-dicysteinyl-3,4-dihydroxyphenyl)alanine	2,5-bis{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxy-L-tyrosine	435.47300	N[C@@H](CSc1cc(C[C@H](N)C(O)=O)c(SC[C@H](N)C(O)=O)c(O)c1O)C(O)=O	InChI=1S/C15H21N3O8S2/c16-6(13(21)22)1-5-2-9(27-3-7(17)14(23)24)10(19)11(20)12(5)28-4-8(18)15(25)26/h2,6-8,19-20H,1,3-4,16-18H2,(H,21,22)(H,23,24)(H,25,26)/t6-,7-,8-/m0/s1		chebi:27093	chebi:35683	chebi:47912		cas	57954-84-4;	;pmid	891724	3104937;	;formula	C15H21N3O8S2;	;reaxys	5182705
chebi:75629				palmityl palmitoleate		WE(16:0/16:1(9Z))	hexadecyl (9Z)-hexadec-9-enoate	InChI=1S/C32H62O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-31H2,1-2H3/b16-14-	1-O-hexadecyl (9Z)-hexadecenoate	CCCCCCCCCCCCCCCCOC(=O)CCCCCCC\\C=C/CCCCCC	YEHRXIRYXGNEDS-PEZBUJJGSA-N	478.83350	C32H62O2	hexadecan-1-ol (9Z)-hexadecenoate ester		chebi:10036		reaxys	2005489;	;pmid	16461689;	;formula	C32H62O2;	;lipid_maps_instance	LMFA07010020
chebi:124612				3-(4-fluorophenyl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-[[(4-methoxyanilino)-oxomethyl]amino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C31H36FN5O6	593.647	InChI=1S/C31H36FN5O6/c1-19-16-37(20(2)18-38)29(39)26-15-24(34-30(40)33-22-9-12-25(42-4)13-10-22)11-14-27(26)43-28(19)17-36(3)31(41)35-23-7-5-21(32)6-8-23/h5-15,19-20,28,38H,16-18H2,1-4H3,(H,35,41)(H2,33,34,40)/t19-,20+,28+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	VBBZVYJQWSZGED-TWUWCHPWSA-N				lincs	LSM-36054;	;formula	C31H36FN5O6
chebi:91432				1-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methyl-6-pyrrolo[2,1-f][1,2,4]triazinyl]oxy]-2-propanol		WCWUXEGQKLTGDX-UHFFFAOYSA-N	CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NN4C3=C(C(=C4)OCC(C)O)C	370.378	C19H19FN4O3	InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3		chebi:35618		lincs	LSM-1178;	;formula	C19H19FN4O3
chebi:105126				N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide		C14H10FN3O	InChI=1S/C14H10FN3O/c15-10-2-4-11(5-3-10)18-14(19)9-1-6-12-13(7-9)17-8-16-12/h1-8H,(H,16,17)(H,18,19)	255.248	C1=CC(=CC=C1NC(=O)C2=CC3=C(C=C2)N=CN3)F	LSUFUTWCMUAOEF-UHFFFAOYSA-N				lincs	LSM-16489;	;formula	C14H10FN3O
chebi:28285		chebi:7750	chebi:25674		Oligomycin A		CC[C@H]1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)[C@H](C)[C@@H](OC(=O)\\C=C\\[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C\\C=C\\C=C\\1)[C@H]2C	C45H74O11	oligomycin A	791.064	Oligomycin A	InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1	MNULEGDCPYONBU-WMBHJXFZSA-N		chebi:25675		cas	579-13-5;	;kegg	C11311;	;formula	C45H74O11
chebi:68466				alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-\{alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)\}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc		6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcNAc	C86H144N4O64	alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	Gala1-3(Fuca1-2)Galb1-3GlcNAcb1-2Mana1-6(Gala1-3(Fuca1-2)Galb1-3GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	UUULGEIIKBRVQT-XROHLMQOSA-N	InChI=1S/C86H144N4O64/c1-18-39(105)52(118)58(124)78(131-18)153-72-68(149-80-60(126)54(120)41(107)24(7-91)136-80)47(113)30(13-97)140-85(72)146-65-37(89-22(5)103)76(134-28(11-95)45(65)111)151-70-56(122)43(109)26(9-93)138-83(70)130-17-34-49(115)67(62(128)82(143-34)145-64-33(16-100)142-75(36(51(64)117)88-21(4)102)144-63-32(15-99)133-74(129)35(50(63)116)87-20(3)101)148-84-71(57(123)44(110)27(10-94)139-84)152-77-38(90-23(6)104)66(46(112)29(12-96)135-77)147-86-73(154-79-59(125)53(119)40(106)19(2)132-79)69(48(114)31(14-98)141-86)150-81-61(127)55(121)42(108)25(8-92)137-81/h18-19,24-86,91-100,105-129H,7-17H2,1-6H3,(H,87,101)(H,88,102)(H,89,103)(H,90,104)/t18-,19-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41-,42-,43+,44+,45+,46+,47-,48-,49+,50+,51+,52+,53+,54-,55-,56-,57-,58-,59-,60+,61+,62-,63+,64+,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,75-,76-,77-,78-,79-,80+,81+,82-,83-,84+,85-,86-/m0/s1	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	2258.05200	Galalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-2Manalpha1-3[Galalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-2Manalpha1-6]Manbeta1-4GlcNAcbeta1-4GlcNAcbeta				pmid	19443021	25568069;	;formula	C86H144N4O64
chebi:37943		chebi:600596	chebi:34651	chebi:560465	chebi:566816	chebi:597111	chebi:596826	chebi:659853	chebi:472593		colistin		Colistin	C52H97N16O13R	polymyxin E	1169.46050	colistina	colistinum	CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O	colistine		chebi:25903	chebi:59062		cas	1066-17-7	1264-72-8;	;drugbank	DB00803;	;kegg	D02138	C13768;	;pmid	17620384	17846127	17876007	17646423	17562800	17606684	17145797	18625681	17576842	16931410;	;formula	C52H97N16O13R
chebi:87593				15alpha-hydroxyestradiol		Estra-1,3,5(10)-triene-3,15alpha,17-triol	288.382	C1=C2C(CC[C@]3([C@@]4([C@H](C[C@@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O	3,15alpha,17beta-trihydroxyestra-1,3,5(10)-triene	(15alpha,17beta)-estra-1(10),2,4-triene-3,15,17-triol	InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)17(18)15(20)9-16(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17-,18-/m1/s1	15alpha-Hydroxyestradiol	Estra-1,3,5(10)-triene-3,15alpha,17beta-triol	estra-1,3,5(10)-triene-3,15alpha,17beta-triol	C18H24O3	estra-1(10),2,4-triene-3,15alpha,17beta-triol	QVQMPLATUBCZMQ-GVLSGGHMSA-N				cas	570-30-9;	;reaxys	2622735;	;formula	C18H24O3;	;pmid	15193266	956337	12865317	12011817	4559652	630454	150071
chebi:76650				(3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoyl-CoA		(3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoyl-coenzyme A	YDSCSXCRXINHHW-FZEVWMMTSA-N	(R)-3-hydroxy-(11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA	(R)-3-hydroxy-(11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-coenzyme A	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1152.12900	InChI=1S/C47H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,33-36,40-42,46,55,58-59H,4,7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/b6-5-,9-8-,12-11-,15-14-,18-17-/t35-,36-,40-,41-,42+,46-/m1/s1	C47H76N7O18P3S		chebi:15456	chebi:51006	chebi:20060	chebi:61910		formula	C47H76N7O18P3S
chebi:95203				(7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)N[C@H]2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)O	C22H23N6O7S2	ORFOPKXBNMVMKC-IKJXHCRLSA-O	InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p+1/t14-,18?/m1/s1	547.587		chebi:23066		lincs	LSM-6493;	;formula	C22H23N6O7S2
chebi:60255				puromycin(1+)		3'-{[(2S)-2-ammonio-3-(4-methoxyphenyl)propanoyl]amino}-3'-deoxy-N,N-dimethyladenosine	puromycin	472.51750	3'-{[(2S)-2-azaniumyl-3-(4-methoxyphenyl)propanoyl]amino}-3'-deoxy-N,N-dimethyladenosine	RXWNCPJZOCPEPQ-NVWDDTSBSA-O	InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/p+1/t14-,15+,16+,18+,22+/m0/s1	C22H30N7O5	COc1ccc(C[C@H]([NH3+])C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1				formula	C22H30N7O5
chebi:60016				3',5'-di-O-methyltricetin(1-)		HRGUSFBJBOKSML-UHFFFAOYSA-M	5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-olate	3',5'-di-O-methyltricetin	C17H13O7	329.28090	COc1cc(cc(OC)c1O)-c1cc(=O)c2c(O)cc([O-])cc2o1	InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3/p-1				formula	C17H13O7
chebi:107975				2-[2-(1-naphthalenyloxy)ethylthio]pyrimidine		C16H14N2OS	FZRICGVLOQVALD-UHFFFAOYSA-N	282.362	InChI=1S/C16H14N2OS/c1-2-7-14-13(5-1)6-3-8-15(14)19-11-12-20-16-17-9-4-10-18-16/h1-10H,11-12H2	C1=CC=C2C(=C1)C=CC=C2OCCSC3=NC=CC=N3				lincs	LSM-19352;	;formula	C16H14N2OS
chebi:76459				(R)-3-hydroxybehenoyl-CoA		(R)-3-hydroxybehenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxydocosanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C43H78N7O18P3S	1106.10200	(R)-3-hydroxydocosanoyl-CoA	InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t31-,32-,36-,37-,38+,42-/m1/s1	VNJQSRVXTRJVAZ-ZUIQSSPPSA-N	(R)-3-hydroxydocosanoyl-coenzyme A		chebi:15456	chebi:20060	chebi:85348	chebi:33184		metacyc	CPD-14276;	;formula	C43H78N7O18P3S
chebi:105566				1-cyclohexyl-2-[(1-ethyl-2-imidazolyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole		362.512	PHKDPTVXVFILDF-UHFFFAOYSA-N	InChI=1S/C23H30N4/c1-2-26-15-13-24-21(26)16-27-14-12-19-18-10-6-7-11-20(18)25-22(19)23(27)17-8-4-3-5-9-17/h6-7,10-11,13,15,17,23,25H,2-5,8-9,12,14,16H2,1H3	CCN1C=CN=C1CN2CCC3=C(C2C4CCCCC4)NC5=CC=CC=C35	C23H30N4				lincs	LSM-16929;	;formula	C23H30N4
chebi:130906				1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl	InChI=1S/C37H46Cl2N4O7/c1-23-18-43(24(2)21-44)36(45)29-16-27(40-37(46)41-28-10-13-33-34(17-28)49-22-48-33)9-12-32(29)50-25(3)7-5-6-14-47-35(23)20-42(4)19-26-8-11-30(38)31(39)15-26/h8-13,15-17,23-25,35,44H,5-7,14,18-22H2,1-4H3,(H2,40,41,46)/t23-,24+,25+,35+/m0/s1	729.691	C37H46Cl2N4O7	APSCYXRJDHETQP-XEAUXGAJSA-N		chebi:24995		lincs	LSM-42455;	;formula	C37H46Cl2N4O7
chebi:121362				2-(2-cyclohexylidenehydrazinyl)-1-cyclohepta-2,4,6-trienone		C13H16N2O	XADINUBCUPOOON-UHFFFAOYSA-N	216.279	C1CCC(=NNC2=CC=CC=CC2=O)CC1	InChI=1S/C13H16N2O/c16-13-10-6-2-5-9-12(13)15-14-11-7-3-1-4-8-11/h2,5-6,9-10H,1,3-4,7-8H2,(H,15,16)		chebi:3992		lincs	LSM-32805;	;formula	C13H16N2O
chebi:79782				16alpha,17-Isopropylidenedioxy-6alpha-methylprogesterone		C25H36O4	C[C@H]1C[C@H]2[C@@H]3C[C@H]4OC(C)(C)O[C@@]4(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12	InChI=1S/C25H36O4/c1-14-11-17-18(23(5)9-7-16(27)12-19(14)23)8-10-24(6)20(17)13-21-25(24,15(2)26)29-22(3,4)28-21/h12,14,17-18,20-21H,7-11,13H2,1-6H3/t14-,17+,18-,20-,21+,23+,24-,25+/m0/s1	16alpha,17-Dihydroxy-6alpha-methylpregn-4-ene-3,20-dione cyclic acetal with acetone	400.55090	YWMWIAVBBQGFEY-MTJPYDJLSA-N				kegg	C15280;	;formula	C25H36O4
chebi:17730		chebi:8703	chebi:14995	chebi:26479		quercetin 3-sulfate		InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)	DNAYVNOVGHZZLH-UHFFFAOYSA-N	quercetin 3-(hydrogen sulfate)	382.29990	quercetin 3-monosulphate	4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(sulfooxy)	Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(OS(O)(=O)=O)c2=O	Quercetin 3-sulfate	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl hydrogen sulfate	quercetin 3-O-sulfate	C15H10O10S		chebi:26482		wikipedia	Quercetin_3-O-sulfate;	;cas	60889-05-6;	;kegg	C00616;	;formula	C15H10O10S;	;lipid_maps_instance	LMPK12112304;	;metacyc	CPD-1822;	;pmid	7411385;	;knapsack	C00004956;	;reaxys	6669649
chebi:89237				1-alpha-linolenoyl-2-[(8Z,11Z,14Z)-icosatrienoyl]-sn-glycerol		DAG(18:3w3/20:3w6)	DG(38:6)	DG(18:3w3/20:3w6)	1-[(9Z,12Z,15Z)-octadecatrienoyl]-2-[(8Z,11Z,14Z)-icosatrienoyl]-sn-glycerol	DAG(18:3/20:3)	(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	Diacylglycerol(18:3/20:3)	YDVDXUYJFQLPEG-CTHJWPIASA-N	C(CCCCCC(O[C@@H](CO)COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)=O)/C=C\\C/C=C\\C/C=C\\CCCCC	C41H68O5	Diacylglycerol(38:6)	DG(18:3/20:3)	640.977	Diacylglycerol(18:3w3/20:3w6)	DAG(38:6)	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24,39,42H,3-5,7,9-10,15-16,20,23,25-38H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,21-18-,24-22-/t39-/m0/s1	DG(18:3n3/20:3n6)	Diacylglycerol(18:3n3/20:3n6)	DG(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z)/0:0)	1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]-sn-glycerol	DAG(18:3n3/20:3n6)		chebi:85703	chebi:17815		hmdb	HMDB07314;	;pmid	20671299	25880480;	;formula	C41H68O5
chebi:74938				1-arachidonoyl-sn-glycerol 3-phosphate(2-)		1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate	1-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphate(2-)	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OC[C@@H](O)COP([O-])([O-])=O	GPA(20:4)	456.50940	(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphate	C23H37O7P	InChI=1S/C23H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h6-7,9-10,12-13,15-16,22,24H,2-5,8,11,14,17-21H2,1H3,(H2,26,27,28)/p-2/b7-6-,10-9-,13-12-,16-15-/t22-/m1/s1	XBFQFMCUPHZKTI-NZRYSPDRSA-L	1-arachidonoyl-GPA	GPA(20:4/0:0)	1-arachidonoyl-GPA (20:4)		chebi:57970		formula	C23H37O7P
chebi:98862				2-[(3S,6aR,8R,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		C1C[C@@H]2[C@H](COC[C@H](CN2)O)O[C@H]1CC(=O)N3CCC4=CC=CC=C4C3	MNYFKSZVIZZWBR-MANSERQUSA-N	360.448	C20H28N2O4	InChI=1S/C20H28N2O4/c23-16-10-21-18-6-5-17(26-19(18)13-25-12-16)9-20(24)22-8-7-14-3-1-2-4-15(14)11-22/h1-4,16-19,21,23H,5-13H2/t16-,17+,18+,19-/m0/s1				lincs	LSM-10241;	;formula	C20H28N2O4
chebi:90107				gallocyanin(1+)		gallocyanin cation	1-carboxy-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium	OWHXYAGCYVQADL-UHFFFAOYSA-O	C15H13N2O5	301.275	C1=2C=CC(=CC1=[O+]C3=C(N2)C(=CC(=C3O)O)C(=O)O)N(C)C	InChI=1S/C15H12N2O5/c1-17(2)7-3-4-9-11(5-7)22-14-12(16-9)8(15(20)21)6-10(18)13(14)19/h3-6H,1-2H3,(H2-,16,18,19,20,21)/p+1				reaxys	4003912;	;formula	C15H13N2O5
chebi:69085				allolicoisoflavone A		InChI=1S/C20H18O6/c1-10(2)3-4-11-5-13(16(23)8-15(11)22)14-9-26-18-7-12(21)6-17(24)19(18)20(14)25/h3,5-9,21-24H,4H2,1-2H3	3-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-4H-chromen-4-one	354.35330	WHPDMWPIFCRONU-UHFFFAOYSA-N	C20H18O6	2',4',5,7-tetrahydroxy-5'-(3-methyl-2-butenyl)isoflavone	CC(C)=CCc1cc(c(O)cc1O)-c1coc2cc(O)cc(O)c2c1=O		chebi:38755		pmid	22074222;	;formula	C20H18O6;	;reaxys	5453934
chebi:66419				myrciacitrin III		C23H26O11	VOYSOOOEBGYFAP-UZLUQKTDSA-N	Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	(2S)-6,8-dimethyl-5,7,2',5'-tetrahydroxyflavanone-2'-O-beta-D-glucopyranoside	2-[(2S)-5,7-dihydroxy-6,8-dimethyl-4-oxo-3,4-dihydro-2H-chromen-2-yl]-4-hydroxyphenyl beta-D-glucopyranoside	478.44590	InChI=1S/C23H26O11/c1-8-17(27)9(2)22-16(18(8)28)12(26)6-14(32-22)11-5-10(25)3-4-13(11)33-23-21(31)20(30)19(29)15(7-24)34-23/h3-5,14-15,19-21,23-25,27-31H,6-7H2,1-2H3/t14-,15+,19+,20-,21+,23+/m0/s1		chebi:72730	chebi:38739	chebi:22798		pmid	11911215;	;formula	C23H26O11;	;reaxys	9173871
chebi:25897				pentenoic acid		pentenoic acids	C5:1	pentenoic acid	C5H8O2		chebi:25413	chebi:59202	chebi:26666		formula	C5H8O2
chebi:69597				Methylpendolmycin-14-O-alpha-glucoside		[H][C@@]1([C@@H](C)CC)N(C)c2ccc(c3[nH]cc(C[C@@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)NC1=O)c23)C(C)(C)C=C	InChI=1S/C29H43N3O7/c1-7-15(3)23-27(37)31-17(14-38-28-26(36)25(35)24(34)20(13-33)39-28)11-16-12-30-22-18(29(4,5)8-2)9-10-19(21(16)22)32(23)6/h8-10,12,15,17,20,23-26,28,30,33-36H,2,7,11,13-14H2,1,3-6H3,(H,31,37)/t15-,17-,20+,23-,24+,25-,26+,28-/m0/s1	NJXBUEOOZBMGFZ-HSLJXRPUSA-N	545.66760	C29H43N3O7				pmid	21977916;	;formula	C29H43N3O7
chebi:118376				N-[2-[(2S,5R,6R)-5-[[(3-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyridin-4-ylacetamide		InChI=1S/C22H27FN4O4/c23-16-2-1-3-17(13-16)26-22(30)27-19-5-4-18(31-20(19)14-28)8-11-25-21(29)12-15-6-9-24-10-7-15/h1-3,6-7,9-10,13,18-20,28H,4-5,8,11-12,14H2,(H,25,29)(H2,26,27,30)/t18-,19+,20-/m0/s1	CAUJNQQMPJLGLW-ZCNNSNEGSA-N	430.473	C22H27FN4O4	C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)CC2=CC=NC=C2)CO)NC(=O)NC3=CC(=CC=C3)F				lincs	LSM-29825;	;formula	C22H27FN4O4
chebi:76399				N-nonyldeoxynojirimycin		NN-DNJ	C15H31NO4	FTSCEGKYKXESFF-LXTVHRRPSA-N	(2R,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol	InChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/t12-,13+,14-,15-/m1/s1	CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	289.41090				patent	WO0062779	US7348000	EP1171128	EP1171129	US2002142985	US6683076	US2002115667	US2005075305	WO0062780;	;pmid	14757169;	;formula	C15H31NO4;	;reaxys	6859812
chebi:129922				3-cyclohexyl-1-[[(2R,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C25H40N4O4	AMJJCKBOWHOXQT-BSRJHKFKSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	460.610	InChI=1S/C25H40N4O4/c1-17-14-29(18(2)16-30)24(31)21-13-20(27(3)4)11-12-22(21)33-23(17)15-28(5)25(32)26-19-9-7-6-8-10-19/h11-13,17-19,23,30H,6-10,14-16H2,1-5H3,(H,26,32)/t17-,18-,23-/m0/s1		chebi:23665		lincs	LSM-41473;	;formula	C25H40N4O4
chebi:121624				N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide		InChI=1S/C21H23N3O4/c1-13-4-6-18(25)15(10-13)16-12-17(24-23-16)21(26)22-9-8-14-5-7-19(27-2)20(11-14)28-3/h4-7,10-12,23-24H,8-9H2,1-3H3,(H,22,26)	CC1=CC(=C2C=C(NN2)C(=O)NCCC3=CC(=C(C=C3)OC)OC)C(=O)C=C1	INYNUTJZGJJBLS-UHFFFAOYSA-N	C21H23N3O4	381.426				lincs	LSM-33067;	;formula	C21H23N3O4
chebi:118525				N-[(2R,3R,6S)-6-[2-[[(2,5-difluoroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-1,3-benzodioxole-5-carboxamide		477.459	KQJSIDVYPJWNIL-XPIZARPCSA-N	C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)NC2=C(C=CC(=C2)F)F)CO)NC(=O)C3=CC4=C(C=C3)OCO4	InChI=1S/C23H25F2N3O6/c24-14-2-4-16(25)18(10-14)28-23(31)26-8-7-15-3-5-17(21(11-29)34-15)27-22(30)13-1-6-19-20(9-13)33-12-32-19/h1-2,4,6,9-10,15,17,21,29H,3,5,7-8,11-12H2,(H,27,30)(H2,26,28,31)/t15-,17+,21-/m0/s1	C23H25F2N3O6				lincs	LSM-29974;	;formula	C23H25F2N3O6
chebi:60325				XMD8-92		474.55480	InChI=1S/C26H30N6O3/c1-4-35-23-15-17(32-13-11-18(33)12-14-32)9-10-20(23)28-26-27-16-22-24(29-26)30(2)21-8-6-5-7-19(21)25(34)31(22)3/h5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29)	2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one	CCOc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)N1CCC(O)CC1	QAPAJIZPZGWAND-UHFFFAOYSA-N	C26H30N6O3				lincs	LSM-1094;	;pmid	20832753;	;formula	C26H30N6O3
chebi:117757				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		576.750	InChI=1S/C29H44N4O6S/c1-21-17-33(22(2)20-34)29(35)26-16-25(31-40(5,36)37)9-10-27(26)39-23(3)8-6-7-15-38-28(21)19-32(4)18-24-11-13-30-14-12-24/h9-14,16,21-23,28,31,34H,6-8,15,17-20H2,1-5H3/t21-,22+,23-,28+/m0/s1	GAZXHMFIMHCKKU-WYNJNVBPSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	C29H44N4O6S		chebi:24995		lincs	LSM-29206;	;formula	C29H44N4O6S
chebi:78318				pppGp(2'->5')A(5-)		AAOPLQLDGHSOGE-INFSMZHSSA-I	847.34940	InChI=1S/C20H28N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(46-18)1-44-52(38,39)48-13-11(32)7(2-45-53(40,41)50-54(42,43)49-51(35,36)37)47-19(13)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,38,39)(H,40,41)(H,42,43)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,34)/p-5/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1	C20H23N10O20P4	pppGp(2'-5')A	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12				pmid	23722158;	;formula	C20H23N10O20P4;	;metacyc	CPD-16785
chebi:83105				(1S,4R)-benzovindiflupyr		C18H15Cl2F2N3O	CCCGEKHKTPTUHJ-VHSXEESVSA-N	Cn1cc(C(=O)Nc2cccc3[C@@H]4CC[C@@H](C4=C(Cl)Cl)c23)c(n1)C(F)F	InChI=1S/C18H15Cl2F2N3O/c1-25-7-11(15(24-25)17(21)22)18(26)23-12-4-2-3-8-9-5-6-10(13(8)12)14(9)16(19)20/h2-4,7,9-10,17H,5-6H2,1H3,(H,23,26)/t9-,10+/m0/s1	398.23400	N-[(1S,4R)-9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide		chebi:83097		reaxys	20216017;	;formula	C18H15Cl2F2N3O
chebi:92847				2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]-1-(3,4-dihydroxyphenyl)ethanone		InChI=1S/C19H16ClN3O3S/c1-2-8-23-18(13-4-3-5-14(20)9-13)21-22-19(23)27-11-17(26)12-6-7-15(24)16(25)10-12/h2-7,9-10,24-25H,1,8,11H2	DZTFRDMOGLIUFL-UHFFFAOYSA-N	C=CCN1C(=NN=C1SCC(=O)C2=CC(=C(C=C2)O)O)C3=CC(=CC=C3)Cl	401.868	C19H16ClN3O3S		chebi:76224		lincs	LSM-3074;	;formula	C19H16ClN3O3S
chebi:110803				(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxopropylamino)-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		462.583	InChI=1S/C24H38N4O5/c1-8-22(29)26-18-9-10-20-19(11-18)23(30)27(6)13-21(32-7)16(4)12-28(17(5)14-33-20)24(31)25-15(2)3/h9-11,15-17,21H,8,12-14H2,1-7H3,(H,25,31)(H,26,29)/t16-,17-,21+/m0/s1	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)NC(C)C)C	MRVBJXLMKDIORH-XGHQBKJUSA-N	C24H38N4O5		chebi:24995		lincs	LSM-22247;	;formula	C24H38N4O5
chebi:60992				Ac-Cha-Gpg-Tic-Nle-NHCH2CH2Ph		CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)NCCc1ccccc1	771.00300	InChI=1S/C43H62N8O5/c1-3-4-19-35(39(53)46-23-20-30-13-7-5-8-14-30)48-41(55)37-27-33-17-11-12-18-34(33)28-51(37)42(56)38(32-21-24-50(25-22-32)43(44)45)49-40(54)36(47-29(2)52)26-31-15-9-6-10-16-31/h5,7-8,11-14,17-18,31-32,35-38H,3-4,6,9-10,15-16,19-28H2,1-2H3,(H3,44,45)(H,46,53)(H,47,52)(H,48,55)(H,49,54)/t35-,36-,37-,38-/m0/s1	Ac-(Ch)(Gpg)(Tic)(Nle)-NHCH2CH2Ph	PWBPSISTOORCPE-ZQWQDMLBSA-N	(3S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-N-{(2S)-1-oxo-1-[(2-phenylethyl)amino]hexan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide	AcChaGpgTicNleNHCH2CH2Ph	C43H62N8O5		chebi:48030		formula	C43H62N8O5
chebi:111317				N-(2-bromophenyl)-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetamide		404.301	FBXVTQQKABKSGF-UHFFFAOYSA-N	C19H22BrN3O2	InChI=1S/C19H22BrN3O2/c1-13-7-6-8-14(2)19(13)22-18(25)12-23(3)11-17(24)21-16-10-5-4-9-15(16)20/h4-10H,11-12H2,1-3H3,(H,21,24)(H,22,25)	CC1=C(C(=CC=C1)C)NC(=O)CN(C)CC(=O)NC2=CC=CC=C2Br		chebi:22475		lincs	LSM-22773;	;formula	C19H22BrN3O2
chebi:27442		chebi:22769	chebi:10376	chebi:42380		beta-D-fucose		BETA-D-FUCOSE	InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1	C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	6-deoxy-beta-D-galactopyranose	beta-D-Fuc	SHZGCJCMOBCMKK-FPRJBGLDSA-N	beta-D-fucopyranose	164.15648	beta-D-Fucose	C6H12O5		chebi:2179		pdbechem	FCB;	;kegg	C02095;	;hmdb	HMDB03081;	;formula	C6H12O5;	;beilstein	1617037;	;drugbank	DB04062;	;pmid	6812077;	;metacyc	CPD-13293;	;reaxys	1617037
chebi:70198				(7S,8S)-methoxy-3',7-epoxy-8,4'-oxyneolignan-4,9,9'-triol		4-[(2S,3S)-3-(hydroxymethyl)-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxyphenol	C19H22O6	COc1cc(ccc1O)[C@@H]1Oc2cc(CCCO)ccc2O[C@H]1CO	InChI=1S/C19H22O6/c1-23-16-10-13(5-6-14(16)22)19-18(11-21)24-15-7-4-12(3-2-8-20)9-17(15)25-19/h4-7,9-10,18-22H,2-3,8,11H2,1H3/t18-,19-/m0/s1	346.37440	VSJGYMSTWHUFMX-OALUTQOASA-N		chebi:25235		pmid	21138310;	;formula	C19H22O6;	;reaxys	5856696
chebi:111801				N-[[(2R,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		NFFRJINEVFDSRM-MDZRGWNJSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO	InChI=1S/C22H33N5O5S/c1-15-10-27(16(2)13-28)22(29)17-8-7-9-18(24(3)4)21(17)32-19(15)11-26(6)33(30,31)20-12-25(5)14-23-20/h7-9,12,14-16,19,28H,10-11,13H2,1-6H3/t15-,16-,19+/m1/s1	C22H33N5O5S	479.595		chebi:23665		lincs	LSM-23214;	;formula	C22H33N5O5S
chebi:62641				perillate		CDSMSBUVCWHORP-UHFFFAOYSA-M	165.20900	4-(1-methylethenyl)-1-cyclohexene-1-carboxylate	perillate	CC(=C)C1CCC(=CC1)C([O-])=O	perillyl carboxylate	C10H13O2	4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate	4-isopropenylcyclohex-1-enecarboxylate	InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/p-1		chebi:35757		metacyc	CPD-12443;	;formula	C10H13O2
chebi:17301		chebi:5393	chebi:24258		glucaric acid		glucosaccharic acid	saccharic acid	Glucaric acid	glucaric acid	tetrahydroxyadipic acid	C6H10O8	210.13880		chebi:24577		beilstein	1728123;	;kegg	C00767;	;hmdb	HMDB00663;	;formula	C6H10O8;	;cas	25525-21-7;	;drugbank	DB03603;	;reaxys	1728123;	;pmid	6526537
chebi:81295				Metabutethamine		C13H20N2O2	CC(C)CNCCOC(=O)c1cccc(N)c1	BXMFKNRZTLNAFY-UHFFFAOYSA-N	236.31010	InChI=1S/C13H20N2O2/c1-10(2)9-15-6-7-17-13(16)11-4-3-5-12(14)8-11/h3-5,8,10,15H,6-7,9,14H2,1-2H3		chebi:36054		cas	4439-25-2;	;kegg	C17723;	;formula	C13H20N2O2
chebi:102265				sulfamethazine		sulfadimidina	4-Amino-N-(2,6-dimethyl-4-pyrimidinyl)benzenesulfonamide	Sulphadimethylpyrimidine	sulfadimidine	Sulfadimethyldiazine	4-Amino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzenesulfonamide	sulfamethazone	N(1)-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide	2-Sulfanilamido-4,6-dimethylpyrimidine	6-(4'-Aminobenzol-sulfonamido)-2,4-dimethylpyrimidin	SMZ	278.33000	(p-Aminobenzolsulfonyl)-2-amino-4,6-dimethylpyrimidin	4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide	ASWVTGNCAZCNNR-UHFFFAOYSA-N	sulfadimidinum	N(1)-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide	Sulfametazyny	InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)	Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1	C12H14N4O2S	Sulfadimethylpyrimidine	2-(p-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine	Sulfamezathine	N-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide	2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine	Sulfametazina	4,6-Dimethyl-2-sulfanilamidopyrimidine	Sulphamethazine		chebi:35358	chebi:87228		wikipedia	Sulfadimidine;	;lincs	LSM-5295;	;kegg	D02436	C19530;	;formula	C12H14N4O2S;	;beilstein	261304;	;patent	GB546158	EP1861101	US3119818	GB552887	US2407966	WO2005016386;	;reaxys	261304;	;cas	57-68-1;	;hmdb	HMDB15522;	;gmelin	1009759;	;drugbank	DB01582;	;pmid	6864729	14552772	23562141	9886437	23384282	11431418	17311370	22903812	7021831	7328159	23218311	20028131	23673946	23636590	23673752	23434485	23454458	23704574	17596632	15603963	8199304
chebi:120065				2-[5-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-furanyl]benzoic acid		OXMPHBICAHAOIC-UHFFFAOYSA-N	C21H13N3O3	355.347	InChI=1S/C21H13N3O3/c22-12-13(20-23-17-7-3-4-8-18(17)24-20)11-14-9-10-19(27-14)15-5-1-2-6-16(15)21(25)26/h1-11H,(H,23,24)(H,25,26)	C1=CC=C(C(=C1)C2=CC=C(O2)C=C(C#N)C3=NC4=CC=CC=C4N3)C(=O)O				lincs	LSM-31508;	;formula	C21H13N3O3
chebi:108106				6-amino-3-[(2-chlorophenyl)methyl]-2-propyl-4-quinazolinone		CCCC1=NC2=C(C=C(C=C2)N)C(=O)N1CC3=CC=CC=C3Cl	C18H18ClN3O	InChI=1S/C18H18ClN3O/c1-2-5-17-21-16-9-8-13(20)10-14(16)18(23)22(17)11-12-6-3-4-7-15(12)19/h3-4,6-10H,2,5,11,20H2,1H3	GIUSZZFJMOEGOA-UHFFFAOYSA-N	327.809				lincs	LSM-19483;	;formula	C18H18ClN3O
chebi:36084				dihydroxybenzoate		dihydroxybenzoate	dihydroxybenzoates		chebi:24675		
chebi:110020				1-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-phenylurea		537.672	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO	SOAPYNAROURGPA-VHFRWLAGSA-N	C29H35N3O5S	InChI=1S/C29H35N3O5S/c1-20-10-12-23(13-11-20)24-14-15-28-26(16-24)37-27(21(2)17-32(22(3)19-33)38(28,35)36)18-31(4)29(34)30-25-8-6-5-7-9-25/h5-16,21-22,27,33H,17-19H2,1-4H3,(H,30,34)/t21-,22-,27-/m1/s1				lincs	LSM-21447;	;formula	C29H35N3O5S
chebi:103981				2-(3,4-dichlorophenyl)-N-methyl-N-[2-(1-pyrrolidinyl)cyclohexyl]acetamide		369.329	C19H26Cl2N2O	VQLPLYSROCPWFF-UHFFFAOYSA-N	CN(C1CCCCC1N2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl	InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3		chebi:22160		lincs	LSM-15335;	;formula	C19H26Cl2N2O
chebi:52162				7-nitrobenzoxadiazole-6-aminohexanoic acid		InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)	6-[N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]hexanoic acid	OC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12	Nbd-amha	NBD-X	6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoic acid	294.26340	DJFNQJJTTPMBIL-UHFFFAOYSA-N	N-(7-Nitro-2,1,3-benzoxadiazol-4-yl)-6-aminohexanoic acid	C12H14N4O5		chebi:35958		cas	88235-25-0;	;formula	C12H14N4O5
chebi:15368		chebi:13720	chebi:2434	chebi:22214		acrolein		Acrolein	Acrylaldehyde	InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2	acrylaldehyde	Propenal	56.06326	HGINCPLSRVDWNT-UHFFFAOYSA-N	Acrylic aldehyde	[H]C(=C)C([H])=O	acrolein	C3H4O		chebi:51688		wikipedia	Acrolein;	;cas	107-02-8;	;kegg	C01471;	;hmdb	HMDB41822;	;formula	C3H4O;	;metacyc	ACROLEIN;	;pmid	16725382	18823586	18686065	18234483	11888018	18023956;	;reaxys	741856
chebi:61509				N-acetyl-L-2-aminoadipate(2-)		N-acetyl-L-2-aminoadipate dianion	N-acetyl-L-2-aminoadipate	(2S)-2-acetamidohexanedioate	201.17660	FTTGAAZKBNZDCZ-LURJTMIESA-L	CC(=O)N[C@@H](CCCC([O-])=O)C([O-])=O	InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-2/t6-/m0/s1	N(2)-acetyl-L-aminoadipate	C8H11NO5		chebi:59874	chebi:28965		kegg	C12986;	;metacyc	N2-ACETYL-ALPHA-AMIN;	;formula	C8H11NO5;	;pmid	22770225
chebi:17345		chebi:24449	chebi:47450	chebi:42831	chebi:24450	chebi:42647	chebi:14381	chebi:13341	chebi:42887	chebi:42979	chebi:5228	chebi:40119		GMP		Guanosine 5'-phosphate	Guanosine monophosphate	5'-GMP	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	Guanylic acid	RQFCJASXJCIDSX-UUOKFMHZSA-N	pG	[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen phosphate	Guanosine 5'-monophosphate	C10H14N5O8P	GMP	5'-guanylic acid	363.22082	InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1	guanosine-5'-monophosphate		chebi:37121	chebi:37021		wikipedia	Guanosine_monophosphate;	;pdbechem	5GP;	;kegg	C00144;	;hmdb	HMDB01397;	;formula	C10H14N5O8P;	;cas	85-32-5;	;drugbank	DB01972;	;reaxys	59430;	;metacyc	GMP;	;knapsack	C00019635;	;pmid	2559771	11233304	11670950	3569407	22735334
chebi:42306				5-(3-hydroxyphenyl)isothiazol-3(2H)-one 1,1-dioxide		5-(3-hydroxyphenyl)isothiazol-3(2H)-one 1,1-dioxide	225.22222	InChI=1S/C9H7NO4S/c11-7-3-1-2-6(4-7)8-5-9(12)10-15(8,13)14/h1-5,11H,(H,10,12)	[H]Oc1c([H])c([H])c([H])c(c1[H])C1=C([H])C(=O)N([H])S1(=O)=O	FJABEDRGNJSWCC-UHFFFAOYSA-N	C9H7NO4S		chebi:35358		pdbechem	F16;	;formula	C9H7NO4S
chebi:29272				oxidonitrate(2.1-) (triplet)		30.00614	NO	NO((2.)-)	oxidonitrate(2.1-) (triplet)	[N][O-]	InChI=1S/NO/c1-2/q-1	FZRKAZHKEDOPNN-UHFFFAOYSA-N				gmelin	455;	;formula	NO
chebi:3994		chebi:127546		cyclizine		Cyclizine	N-Benzhydryl-N'-methylpiperazine	cyclizine	cyclizinum	266.38076	ciclizina	C18H22N2	266.38070	(N-Benzhydryl)(N'-methyl)diethylenediamine	1-(diphenylmethyl)-4-methylpiperazine	1-(Diphenylmethyl)-4-methylpiperazine	1-Benzhydryl-4-methylpiperazin	CN1CCN(CC1)C(c1ccccc1)c1ccccc1	InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3	N-methyl-N'-benzhydrylpiperazine	(+-)-1-diphenylmethyl-4-methylpiperazine	UVKZSORBKUEBAZ-UHFFFAOYSA-N				wikipedia	Cyclizine;	;beilstein	230441;	;lincs	LSM-5857;	;kegg	C06930	D03621;	;hmdb	HMDB15307;	;formula	266.38070	C18H22N2;	;patent	US2630435;	;cas	82-92-8;	;drugbank	DB01176;	;pmid	22209223	24324230	24215049;	;reaxys	230441
chebi:113980				(2R,3S)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(3-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		490.638	C29H38N4O3	InChI=1S/C29H38N4O3/c1-21-17-33(22(2)20-34)29(35)26-14-24(12-11-23-8-5-4-6-9-23)16-31-28(26)36-27(21)19-32(3)18-25-10-7-13-30-15-25/h7,10,13-16,21-23,27,34H,4-6,8-9,17-20H2,1-3H3/t21-,22-,27-/m0/s1	NDPUBMYQFYUKKS-BERHBOFZSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@H]1CN(C)CC4=CN=CC=C4)[C@@H](C)CO		chebi:35618		lincs	LSM-25412;	;formula	C29H38N4O3
chebi:41534				N-methyl-N-[3-(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)phenyl]acetamide		ALBWBHNFOJJMCV-UHFFFAOYSA-N	C20H17N5O	N-methyl-N-[3-(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)phenyl]acetamide	N-METHYL-N-[3-(6-PHENYL[1,2,4]TRIAZOLO[4,3-B]PYRIDAZIN-3-YL)PHENYL]ACETAMIDE	[H]c1c([H])c([H])c(c([H])c1[H])-c1nn2c(nnc2c([H])c1[H])-c1c([H])c([H])c([H])c(c1[H])N(C(=O)C([H])([H])[H])C([H])([H])[H]	343.38208	InChI=1S/C20H17N5O/c1-14(26)24(2)17-10-6-9-16(13-17)20-22-21-19-12-11-18(23-25(19)20)15-7-4-3-5-8-15/h3-13H,1-2H3				pdbechem	CL3;	;formula	C20H17N5O
chebi:96727				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester		509.598	C27H35N5O5	SUQKGVARFDJMIR-FHAGJXEFSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)N=N2)[C@H](C)CO	InChI=1S/C27H35N5O5/c1-19-14-32(20(2)17-33)26(34)12-7-13-31-15-22(28-29-31)18-36-25(19)16-30(3)27(35)37-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,15,19-20,25,33H,7,12-14,16-18H2,1-3H3/t19-,20-,25+/m1/s1		chebi:24995		lincs	LSM-8106;	;formula	C27H35N5O5
chebi:116933				1-(1-tert-butyl-5-tetrazolyl)-N-(phenylmethyl)-1-(3-pyridinyl)-N-(thiophen-2-ylmethyl)methanamine		C23H26N6S	418.560	InChI=1S/C23H26N6S/c1-23(2,3)29-22(25-26-27-29)21(19-11-7-13-24-15-19)28(17-20-12-8-14-30-20)16-18-9-5-4-6-10-18/h4-15,21H,16-17H2,1-3H3	SGYJJYITWMLWJY-UHFFFAOYSA-N	CC(C)(C)N1C(=NN=N1)C(C2=CN=CC=C2)N(CC3=CC=CC=C3)CC4=CC=CS4				lincs	LSM-28382;	;formula	C23H26N6S
chebi:109264				LSM-20661		InChI=1S/C36H33F4N3O5/c1-41(2)33(45)30-18-28-29(42(30)20-23-11-15-27(16-12-23)48-36(38,39)40)17-25-21-43(32(44)24-7-5-4-6-8-24)35(31(25)28,34(46)47-3)19-22-9-13-26(37)14-10-22/h4-16,18,25,31H,17,19-21H2,1-3H3/t25-,31+,35+/m0/s1	WQNVBEYGWAEVOI-ARROIKNCSA-N	663.659	C36H33F4N3O5	CN(C)C(=O)C1=CC2=C(N1CC3=CC=C(C=C3)OC(F)(F)F)C[C@@H]4[C@H]2[C@](N(C4)C(=O)C5=CC=CC=C5)(CC6=CC=C(C=C6)F)C(=O)OC		chebi:51569		lincs	LSM-20661;	;formula	C36H33F4N3O5
chebi:98229				(2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-2-(morpholine-4-carbonyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		XJTVLIMGWLYCNW-PJIZGREPSA-N	InChI=1S/C25H30N4O4S/c30-15-19-18-13-28-20(6-5-17(24(28)31)16-3-1-2-4-16)22(18)29(14-21-26-7-12-34-21)23(19)25(32)27-8-10-33-11-9-27/h3,5-7,12,18-19,22-23,30H,1-2,4,8-11,13-15H2/t18-,19-,22+,23-/m1/s1	C1CC=C(C1)C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4CC5=NC=CS5)C(=O)N6CCOCC6)CO	482.597	C25H30N4O4S		chebi:22475		lincs	LSM-9608;	;formula	C25H30N4O4S
chebi:91376				N-[4-[[6-methoxy-7-[3-(4-morpholinyl)propoxy]-4-quinazolinyl]amino]phenyl]benzamide		InChI=1S/C29H31N5O4/c1-36-26-18-24-25(19-27(26)38-15-5-12-34-13-16-37-17-14-34)30-20-31-28(24)32-22-8-10-23(11-9-22)33-29(35)21-6-3-2-4-7-21/h2-4,6-11,18-20H,5,12-17H2,1H3,(H,33,35)(H,30,31,32)	C29H31N5O4	COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4)OCCCN5CCOCC5	513.589	OGNYUTNQZVRGMN-UHFFFAOYSA-N		chebi:22702		lincs	LSM-1096;	;formula	C29H31N5O4
chebi:52423				(S)-3-hydroxyhexacosanoic acid		InChI=1S/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)24-26(28)29/h25,27H,2-24H2,1H3,(H,28,29)/t25-/m0/s1	(3S)-3-hydroxyhexacosanoic acid	CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(O)=O	412.68930	SEVRYJMBCDYSHN-VWLOTQADSA-N	C26H52O3		chebi:52422		formula	C26H52O3
chebi:106641				N-[(4S,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C28H38N4O5	510.626	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	InChI=1S/C28H38N4O5/c1-19-15-32(26(33)17-30(3)4)20(2)18-37-24-13-12-22(29-27(34)21-10-8-7-9-11-21)14-23(24)28(35)31(5)16-25(19)36-6/h7-14,19-20,25H,15-18H2,1-6H3,(H,29,34)/t19-,20-,25-/m0/s1	OXVANDDYVOZFBN-RLSLOFABSA-N		chebi:24995		lincs	LSM-17999;	;formula	C28H38N4O5
chebi:117180				[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-[(2R,4R)-2-(4-hydroxybutoxy)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-yl]methanone		CGWJDORVWUJCPV-WXVAWEFUSA-N	C29H33F3N2O6	562.578	InChI=1S/C29H33F3N2O6/c30-29(31,32)23-6-4-21(5-7-23)22-16-26(40-27(17-22)37-14-2-1-13-35)28(36)34-11-9-33(10-12-34)18-20-3-8-24-25(15-20)39-19-38-24/h3-8,15-16,22,27,35H,1-2,9-14,17-19H2/t22-,27+/m0/s1	C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)C4=C[C@@H](C[C@@H](O4)OCCCCO)C5=CC=C(C=C5)C(F)(F)F				lincs	LSM-28629;	;formula	C29H33F3N2O6
chebi:93346				4-(difluoromethoxy)benzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CC=C(C=C4)OC(F)F	InChI=1S/C24H16F2N2O4S/c25-23(26)31-18-12-10-17(11-13-18)22(29)30-14-3-4-15-33-24-28-27-21(32-24)20-9-5-7-16-6-1-2-8-19(16)20/h1-2,5-13,23H,14-15H2	466.459	C24H16F2N2O4S	SZEWRLGZVREANQ-UHFFFAOYSA-N				lincs	LSM-3714;	;formula	C24H16F2N2O4S
chebi:39448				undecenoic acid		11:1	C11H20O2	undecylenic acids	undecenoic acid	hendecenoic acid	Undecylensaeure	undecylenic acid	hendecenoic acids	C11:1	undecenoic acids	Undecylensaeuren		chebi:25413	chebi:59202	chebi:59554		cas	1333-28-4;	;formula	C11H20O2
chebi:91833				(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one		InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17?,18+,19-/m1/s1	C19H21NO4	C=CCN1CC[C@]23C4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O	UZHSEJADLWPNLE-OGLQFSJHSA-N	327.375				lincs	LSM-1749;	;formula	C19H21NO4
chebi:109021				[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-[5-[(4-chlorophenoxy)methyl]-2-furanyl]methanone		VLGIHPDIKKJWQT-UHFFFAOYSA-N	454.904	C24H23ClN2O5	C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC=C(O4)COC5=CC=C(C=C5)Cl	InChI=1S/C24H23ClN2O5/c25-18-2-4-19(5-3-18)29-15-20-6-8-22(32-20)24(28)27-11-9-26(10-12-27)14-17-1-7-21-23(13-17)31-16-30-21/h1-8,13H,9-12,14-16H2				lincs	LSM-20419;	;formula	C24H23ClN2O5
chebi:126362				cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-2-methyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		InChI=1S/C20H25N3O3/c1-22-9-20(10-23(11-20)19(25)12-3-4-12)17-14-6-5-13(26-2)7-15(14)21-18(17)16(22)8-24/h5-7,12,16,21,24H,3-4,8-11H2,1-2H3/t16-/m1/s1	CN1CC2(CN(C2)C(=O)C3CC3)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC	IBTXVFHWOBHAIT-MRXNPFEDSA-N	355.432	C20H25N3O3				lincs	LSM-37927;	;formula	C20H25N3O3
chebi:124232				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		GZDKJNQYYSUZFY-QWQRMKEZSA-N	453.554	InChI=1S/C21H31N3O6S/c1-13-10-24(14(2)12-25)21(27)16-6-5-7-17(22-20(26)15-8-9-15)19(16)30-18(13)11-23(3)31(4,28)29/h5-7,13-15,18,25H,8-12H2,1-4H3,(H,22,26)/t13-,14+,18-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	C21H31N3O6S				lincs	LSM-35674;	;formula	C21H31N3O6S
chebi:86082				O-hexenoylcarnitine		hexenoylcarnitines	C13H23NO4	O-hexenoylcarnitines	C[N+](C)(C)CC(CC([O-])=O)OC([*])=O	hexenoylcarnitine	257.32602		chebi:17387		formula	C13H23NO4
chebi:96882				2-fluoro-N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		MFABSAUNVKQXNQ-SQGPQFPESA-N	InChI=1S/C22H32FN5O5S/c1-16-12-27(17(2)14-29)22(30)9-6-10-28-18(11-24-25-28)15-33-20(16)13-26(3)34(31,32)21-8-5-4-7-19(21)23/h4-5,7-8,11,16-17,20,29H,6,9-10,12-15H2,1-3H3/t16-,17+,20+/m0/s1	C22H32FN5O5S	497.585	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3F)[C@H](C)CO		chebi:24995		lincs	LSM-8261;	;formula	C22H32FN5O5S
chebi:97771				LSM-9150		QNPXTRYBNJAKIP-ONUYUPGPSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H]4CCCN4C)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C32H42N4O4/c1-21-17-36(22(2)19-37)32(39)30-29(25-13-8-9-14-26(25)35(30)5)24-12-7-6-11-23(24)20-40-28(21)18-34(4)31(38)27-15-10-16-33(27)3/h6-9,11-14,21-22,27-28,37H,10,15-20H2,1-5H3/t21-,22+,27-,28+/m1/s1	C32H42N4O4	546.701				lincs	LSM-9150;	;formula	C32H42N4O4
chebi:15521		chebi:14188	chebi:14501	chebi:25014	chebi:41874	chebi:6392		lauroyl-CoA		InChI=1S/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t22-,26-,27-,28+,32-/m1/s1	CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(dodecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)	Lauroyl coenzyme A	Lauroyl-coenzyme A	949.83788	C12:0-CoA	Lauroyl-CoA	YMCXGHLSVALICC-GMHMEAMDSA-N	coenzyme A, S-dodecanoate	C33H58N7O17P3S	dodecanoyl-coenzyme A	Dodecanoyl-CoA		chebi:61907		um-bbd_compid	c0567;	;kegg	C01832;	;hmdb	HMDB03571;	;formula	C33H58N7O17P3S;	;cas	6244-92-4;	;drugbank	DB03264;	;pmid	16665518	627552	7551821	15849423	15713483	3778940;	;reaxys	8033507
chebi:125241				(3R,4R)-N-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-2-(5-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide		472.580	C28H32N4O3	CC1=CN=C(C=C1)N2[C@H]([C@@H](C3=CC=CC=C3C2=O)C(=O)NCCCN(C)C)C4=CC=C(C=C4)CO	WIRJRRPGDKKOKL-FTJBHMTQSA-N	InChI=1S/C28H32N4O3/c1-19-9-14-24(30-17-19)32-26(21-12-10-20(18-33)11-13-21)25(27(34)29-15-6-16-31(2)3)22-7-4-5-8-23(22)28(32)35/h4-5,7-14,17,25-26,33H,6,15-16,18H2,1-3H3,(H,29,34)/t25-,26+/m1/s1				lincs	LSM-36709;	;formula	C28H32N4O3
chebi:3547				cephradine		cefradinum	349.40500	(6R,7R)-7-((R)-2-Amino-2-(1,4-cyclohexadien-1-yl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid	Cefradine	InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1	CED	Cephradin	7beta-[(2R)-2-(cyclohexa-1,4-dienyl)-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid	Eskacef	RDLPVSKMFDYCOR-UEKVPHQBSA-N	[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O	C16H19N3O4S	Velosef	cefradina	Sefril	7-(D-2-Amino-2-(1,4-cyclohexadienyl)acetamide)desacetoxycephalosporanicacid	(6R,7R)-7-{[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	Anspor	cefradine	Cephradine		chebi:23066		wikipedia	Cephradine;	;beilstein	4211105;	;kegg	D00264;	;hmdb	HMDB15428;	;formula	C16H19N3O4S;	;cas	38821-53-3;	;drugbank	DB01333;	;pmid	20188984	2083978	22305202	24035952	9131470;	;reaxys	4211105
chebi:94344				pentanoic acid [11-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester		CCCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO	C26H38O6	446.577	FZCHYNWYXKICIO-UHFFFAOYSA-N	InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3				lincs	LSM-4999;	;formula	C26H38O6
chebi:96742				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		YAZCQYURBLEIHO-JWZKTCGFSA-N	InChI=1S/C29H39N5O3/c1-22-17-33(23(2)20-35)29(36)10-7-15-34-27(16-30-31-34)21-37-28(22)19-32(3)18-24-11-13-26(14-12-24)25-8-5-4-6-9-25/h4-6,8-9,11-14,16,22-23,28,35H,7,10,15,17-21H2,1-3H3/t22-,23+,28-/m0/s1	505.653	C29H39N5O3	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO		chebi:24995		lincs	LSM-8121;	;formula	C29H39N5O3
chebi:85047				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-alpha-L-Fucp-(1->3)-D-Glcp		C29H49NO23	AWWBSTXOEBZVKE-HXVWDDMWSA-N	C[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]1O	InChI=1S/C29H49NO23/c1-7-21(17(40)18(41)26(47-7)51-23-15(38)11(5-32)48-25(44)19(23)42)50-27-20(43)24(16(39)12(6-33)49-27)53-29(28(45)46)3-9(35)13(30-8(2)34)22(52-29)14(37)10(36)4-31/h7,9-27,31-33,35-44H,3-6H2,1-2H3,(H,30,34)(H,45,46)/t7-,9+,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21+,22-,23+,24+,25?,26-,27+,29+/m1/s1	779.69230	(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-6-deoxy-alpha-D-galactopyranosyl-(1->3)-D-glucopyranose				formula	C29H49NO23
chebi:16148		chebi:14393	chebi:5671	chebi:24511		heptadecane		C17H36	NDJKXXJCMXVBJW-UHFFFAOYSA-N	n-heptadecane	240.46774	CH3-[CH2]15-CH3	CCCCCCCCCCCCCCCCC	heptadecane	Heptadecane	Heptadekan	InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3		chebi:83563		wikipedia	Heptadecane;	;beilstein	1738898;	;kegg	C01816;	;hmdb	HMDB59830;	;formula	C17H36;	;lipid_maps_instance	LMFA11000003;	;cas	629-78-7;	;metacyc	HEPTADECANE-CPD;	;pmid	24354326	19296389;	;knapsack	C00030472;	;reaxys	1738898
chebi:62240				phenazine-1-carboxamide		NC(=O)c1cccc2nc3ccccc3nc12	phenazine-1-carboxamide	1-carbamoylphenazine	223.23010	Oxychlororaphine	Phenazine-1-carboxyamide	phenazine-1-carboxylic acid amide	InChI=1S/C13H9N3O/c14-13(17)8-4-3-7-11-12(8)16-10-6-2-1-5-9(10)15-11/h1-7H,(H2,14,17)	Oxychloraphin	KPZYYKDXZKFBQU-UHFFFAOYSA-N	1-Phenazinecarboxamide	C13H9N3O		chebi:29347		beilstein	183762;	;cas	550-89-0;	;formula	C13H9N3O
chebi:98850				1-[(2R,3S,6S)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(3-fluorophenyl)urea		FXPAFMKRDBMTQM-IHPCNDPISA-N	InChI=1S/C21H25ClFN3O5S/c22-14-3-1-6-18(11-14)32(29,30)24-10-9-17-7-8-19(20(13-27)31-17)26-21(28)25-16-5-2-4-15(23)12-16/h1-6,11-12,17,19-20,24,27H,7-10,13H2,(H2,25,26,28)/t17-,19-,20-/m0/s1	C1C[C@@H]([C@@H](O[C@@H]1CCNS(=O)(=O)C2=CC(=CC=C2)Cl)CO)NC(=O)NC3=CC(=CC=C3)F	485.959	C21H25ClFN3O5S				lincs	LSM-10229;	;formula	C21H25ClFN3O5S
chebi:121888				1-(2,3-dihydro-1H-inden-5-yl)-3-(2-ethoxyphenyl)urea		C18H20N2O2	InChI=1S/C18H20N2O2/c1-2-22-17-9-4-3-8-16(17)20-18(21)19-15-11-10-13-6-5-7-14(13)12-15/h3-4,8-12H,2,5-7H2,1H3,(H2,19,20,21)	296.364	FOLFKQXOHAIUBH-UHFFFAOYSA-N	CCOC1=CC=CC=C1NC(=O)NC2=CC3=C(CCC3)C=C2				lincs	LSM-33331;	;formula	C18H20N2O2
chebi:82745				(9Z,12Z)-tetradecadienoyl-CoA		(9Z,12Z)-tetradecadienoyl-coenzyme A	C\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C35H58N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(9Z,12Z)-tetradeca-9,12-dienoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	UIYRZFVFYYEGIW-OHYBMVPISA-N	InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h4-5,7-8,22-24,28-30,34,45-46H,6,9-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b5-4-,8-7-/t24-,28-,29-,30+,34-/m1/s1	973.85800		chebi:33184	chebi:51006		formula	C35H58N7O17P3S
chebi:84457				5-PAHSA		InChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31-34(37)38-32(29-27-30-33(35)36)28-25-23-21-19-17-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,35,36)	5-(palmitoyloxy)octadecanoic acid	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(O)=O	palmitic acid-5-hydroxystearic acid	QBGKCWKQYJQHJX-UHFFFAOYSA-N	538.88540	5-(hexadecanoyloxy)octadecanoic acid	C34H66O4	5-(palmitoyloxy)stearic acid		chebi:84426	chebi:15904		pmid	25303528;	;formula	C34H66O4
chebi:105967				2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)-N-(3-pyridinylmethyl)acetamide		InChI=1S/C16H16N4O2/c21-15(18-10-11-4-3-7-17-9-11)8-14-16(22)20-13-6-2-1-5-12(13)19-14/h1-7,9,14,19H,8,10H2,(H,18,21)(H,20,22)	296.324	C16H16N4O2	C1=CC=C2C(=C1)NC(C(=O)N2)CC(=O)NCC3=CN=CC=C3	UUGIYKPYZVGBEE-UHFFFAOYSA-N		chebi:22475		lincs	LSM-17328;	;formula	C16H16N4O2
chebi:90247				5-bromo-3-hydroxyindole		InChI=1S/C8H6BrNO/c9-5-1-2-7-6(3-5)8(11)4-10-7/h1-4,10-11H	N1C=C(C2=C1C=CC(=C2)Br)O	5-bromoindoxyl	5-bromo-1H-indol-3-ol	212.043	LBXRGISCDMNDSD-UHFFFAOYSA-N	C8H6BrNO				reaxys	1450226;	;formula	C8H6BrNO
chebi:52721				2-chloroimidazole		OCVXSFKKWXMYPF-UHFFFAOYSA-N	2-chloro-1H-imidazole	Clc1ncc[nH]1	InChI=1S/C3H3ClN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)	102.52200	C3H3ClN2				beilstein	605750;	;gmelin	454299;	;formula	C3H3ClN2
chebi:102066				N-[(2S,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide		CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6	InChI=1S/C34H36F2N4O5/c1-39-29-11-9-25(17-32(41)37-24-13-14-40(19-24)18-21-5-3-2-4-6-21)45-31(29)20-44-30-12-8-23(16-26(30)34(39)43)38-33(42)22-7-10-27(35)28(36)15-22/h2-8,10,12,15-16,24-25,29,31H,9,11,13-14,17-20H2,1H3,(H,37,41)(H,38,42)/t24-,25-,29-,31+/m0/s1	C34H36F2N4O5	618.672	UWMJOJNRDSZDAZ-BALKIKAKSA-N				lincs	LSM-13426;	;formula	C34H36F2N4O5
chebi:96823				(8S,9R)-9-[(dimethylamino)methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		PFQPPSPXSKCUPO-LZWOXQAQSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C)[C@H](C)CO	353.460	C17H31N5O3	InChI=1S/C17H31N5O3/c1-13-9-21(14(2)11-23)17(24)6-5-7-22-15(8-18-19-22)12-25-16(13)10-20(3)4/h8,13-14,16,23H,5-7,9-12H2,1-4H3/t13-,14+,16-/m0/s1		chebi:24995		lincs	LSM-8202;	;formula	C17H31N5O3
chebi:107294				2-[(6-amino-3,5-dicyano-2-pyridinyl)thio]acetic acid ethyl ester		CCOC(=O)CSC1=C(C=C(C(=N1)N)C#N)C#N	C11H10N4O2S	262.289	InChI=1S/C11H10N4O2S/c1-2-17-9(16)6-18-11-8(5-13)3-7(4-12)10(14)15-11/h3H,2,6H2,1H3,(H2,14,15)	XAWLFKGEPVBUIF-UHFFFAOYSA-N		chebi:35683		lincs	LSM-18648;	;formula	C11H10N4O2S
chebi:15953		chebi:12221	chebi:2203	chebi:20734		6-imino-5-oxocyclohexa-1,3-dienecarboxylic acid		6-imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid	C7H5NO3	OC(=O)C1=CC=CC(=O)C1=N	InChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)	6-Imino-5-oxocyclohexa-1,3-dienecarboxylate	BQEPLNUEGNSUTM-UHFFFAOYSA-N	151.11954		chebi:23468	chebi:79020		beilstein	4740780;	;kegg	C04584;	;formula	C7H5NO3
chebi:9642				N-tosyl-L-phenylalanyl chloromethyl ketone		N-Tosyl-L-phenylalanyl chloromethyl ketone	L-1-Tosylamido-2-phenylethyl chloromethyl ketone	MQUQNUAYKLCRME-INIZCTEOSA-N	TPCK	Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)CCl	351.84800	Tosylphenylalanyl chloromethyl ketone	N-Tosyl-L-phenylalanine chloromethyl ketone	l-N-(alpha-(Chloroacetyl)phenethyl)-p-toluenesulfonamide	C17H18ClNO3S	InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1	N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide	Tos-Phe-CH2Cl		chebi:35358	chebi:51841		cas	402-71-1;	;beilstein	6895141;	;kegg	C02088;	;formula	C17H18ClNO3S
chebi:111127				4-[[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O	InChI=1S/C32H47N3O6/c1-22-18-35(23(2)21-36)31(37)28-17-27(33(4)5)14-15-29(28)41-24(3)9-7-8-16-40-30(22)20-34(6)19-25-10-12-26(13-11-25)32(38)39/h10-15,17,22-24,30,36H,7-9,16,18-21H2,1-6H3,(H,38,39)/t22-,23+,24-,30+/m0/s1	JGZXBABAHUXSMS-WUBQMYJQSA-N	569.733	C32H47N3O6		chebi:24995		lincs	LSM-22570;	;formula	C32H47N3O6
chebi:29385				cyclooctasulfur		256.52800	octasulfur	S8	InChI=1S/S8/c1-2-4-6-8-7-5-3-1	JLQNHALFVCURHW-UHFFFAOYSA-N	octathiocane	S1SSSSSSS1	cyclooctasulfur				wikipedia	Octasulfur;	;agr	IND85055626;	;formula	S8;	;gmelin	2973;	;cas	10544-50-0;	;patent	FR2984178;	;reaxys	1099365;	;pmid	2455976	24467476
chebi:22580				anthraquinone		anthracenequinones	anthraquinones		chebi:51285		formula	
chebi:74702				Met-Glu		C10H18N2O5S	methionylglutamic acid	CSCC[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O	L-methionyl-L-glutamic acid	InChI=1S/C10H18N2O5S/c1-18-5-4-6(11)9(15)12-7(10(16)17)2-3-8(13)14/h6-7H,2-5,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1	ADHNYKZHPOEULM-BQBZGAKWSA-N	Methionyl-Glutamate	278.32500	ME	L-Met-L-Glu		chebi:46761		hmdb	HMDB28972;	;reaxys	1714970;	;formula	C10H18N2O5S
chebi:109459				1-(1-naphthalenylmethoxy)benzotriazole		LABYLHDKTXLLHI-UHFFFAOYSA-N	C1=CC=C2C(=C1)C=CC=C2CON3C4=CC=CC=C4N=N3	275.305	InChI=1S/C17H13N3O/c1-2-9-15-13(6-1)7-5-8-14(15)12-21-20-17-11-4-3-10-16(17)18-19-20/h1-11H,12H2	C17H13N3O				lincs	LSM-20856;	;formula	C17H13N3O
chebi:115396				N-[(4S,7S,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C24H35N3O5/c1-15-12-27(23(29)10-18-6-7-18)16(2)14-32-21-9-8-19(25-17(3)28)11-20(21)24(30)26(4)13-22(15)31-5/h8-9,11,15-16,18,22H,6-7,10,12-14H2,1-5H3,(H,25,28)/t15-,16-,22-/m0/s1	C24H35N3O5	445.553	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3	OTCOGNWSMBTRMR-WCJKSRRJSA-N		chebi:24995		lincs	LSM-26853;	;formula	C24H35N3O5
chebi:89242				p-mentha-1,3,8-triene		2-Methyl-5-(1-methylethenyl)-1,3-Cyclohexadiene	134.219	InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4,6H,1,5,7H2,2-3H3	p-1,3,8-Menthatriene	1,3,8-p-Menthatriene	p-Menthatriene	XNMPFDIYAMOYRM-UHFFFAOYSA-N	1-Methyl-4-prop-1-en-2-ylcyclohexa-1,3-diene	1-methyl-4-(prop-1-en-2-yl)cyclohexa-1,3-diene	1-Methyl-4-(1-methylethenyl)-1,3-cyclohexadiene	C=C(C)C1=CC=C(C)CC1	1,3,8-Para-Menthatriene	1-Isopropenyl-4-methyl-1,3-cyclohexadiene	1,3,8-Menthatriene	C10H14				cas	18368-95-1;	;hmdb	HMDB37013;	;pmid	19167006	15200648	25880372	24421258	23901173	26522747	26596707	18679750	10552648;	;formula	C10H14;	;reaxys	1853329
chebi:76928				2,3-saturated fatty acid(1-)		[O-]C(=O)CC[*]	2,3-saturated fatty acid	C3H4O2R		chebi:28868	chebi:83955		formula	C3H4O2R
chebi:117486				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C21H25N3O6S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=NC=C4	IMSLJZJFFZYXRC-WRGRXTPVSA-N	447.507	InChI=1S/C21H25N3O6S/c1-31(27,28)24-14-2-3-18-16(8-14)17-9-15(29-19(12-25)21(17)30-18)10-20(26)23-11-13-4-6-22-7-5-13/h2-8,15,17,19,21,24-25H,9-12H2,1H3,(H,23,26)/t15-,17-,19-,21+/m0/s1		chebi:35358		lincs	LSM-28935;	;formula	C21H25N3O6S
chebi:107739				5-[2-(4-ethoxy-2-hydroxyphenyl)-2-oxoethyl]-2-benzofurancarboxylic acid		CCOC1=CC(=C(C=C1)C(=O)CC2=CC3=C(C=C2)OC(=C3)C(=O)O)O	C19H16O6	InChI=1S/C19H16O6/c1-2-24-13-4-5-14(16(21)10-13)15(20)8-11-3-6-17-12(7-11)9-18(25-17)19(22)23/h3-7,9-10,21H,2,8H2,1H3,(H,22,23)	340.327	BJEGHXIETXORPL-UHFFFAOYSA-N				lincs	LSM-19116;	;formula	C19H16O6
chebi:62230				GDP-alpha-D-glucose(2-)		guanosine 5'-[3-(alpha-D-glucopyranosyl) diphosphate]	603.32520	C16H23N5O16P2	GDP-alpha-D-glucose	GDP-alpha-D-glucose dianion	MVMSCBBUIHUTGJ-LRJDVEEWSA-L	InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5-,7-,8-,9+,10-,11-,14-,15-/m1/s1	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O		chebi:58127		pmid	21507950	5084789	5000595	4658992	10913267;	;formula	C16H23N5O16P2
chebi:83446				N,N-didesmethylvenlafaxine		1-[2-amino-1-(4-methoxyphenyl)ethyl]cyclohexanol	249.34860	C15H23NO2	InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3	SUQHIQRIIBKNOR-UHFFFAOYSA-N	COc1ccc(cc1)C(CN)C1(O)CCCCC1		chebi:22478	chebi:23480	chebi:25235		cas	93413-77-5;	;reaxys	4233627;	;formula	C15H23NO2
chebi:36293				orthotellurate(1-)		InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-1	[TeO(OH)5](-)	H5O6Te	pentahydrogen orthotellurate	pentahydroxidooxidotellurate(1-)	[H]O[Te]([O-])(O[H])(O[H])(O[H])O[H]	FXADMRZICBQPQY-UHFFFAOYSA-M	H5TeO6(-)	228.63610				gmelin	240158;	;formula	H5O6Te
chebi:63642				2beta-hydroxy-ent-isokaurene		288.46750	2beta-hydroxy-ent-isokaurene	C20H32O	[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)C[C@H](O)CC2(C)C)C(C)=C4	KMRGROLDAASNIW-JGFIGGHZSA-N	InChI=1S/C20H32O/c1-13-9-20-8-7-16-18(2,3)11-15(21)12-19(16,4)17(20)6-5-14(13)10-20/h9,14-17,21H,5-8,10-12H2,1-4H3/t14-,15-,16-,17+,19-,20-/m1/s1	ent-2alpha-hydroxyisokaurene	5beta,8alpha,9beta,10alpha,13alpha-kaur-15-en-2beta-ol				formula	C20H32O
chebi:17677		chebi:41675	chebi:3285	chebi:13286	chebi:23522		CTP		CTP	Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1	483.15644	PCDQPRRSZKQHHS-XVFCMESISA-N	cytidine 5'-(tetrahydrogen triphosphate)	CYTIDINE-5'-TRIPHOSPHATE	Cytidine triphosphate	5'-CTP	H4ctp	Cytidine 5'-triphosphate	C9H16N3O14P3	InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1		chebi:23521	chebi:37044		cas	65-47-4;	;pdbechem	CTP;	;kegg	C00063;	;formula	C9H16N3O14P3;	;gmelin	723598;	;beilstein	71190;	;drugbank	DB02431;	;knapsack	C00019639
chebi:9326				Sulconazole nitrate		C18H15Cl3N2S.HNO3	Sulconazole nitrate				cas	61318-91-0;	;kegg	D00886;	;formula	C18H15Cl3N2S.HNO3
chebi:106509				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C27H37N3O4/c1-6-26(31)28-22-12-13-23-24(14-22)34-18-20(3)30(16-21-10-8-7-9-11-21)15-19(2)25(33-5)17-29(4)27(23)32/h7-14,19-20,25H,6,15-18H2,1-5H3,(H,28,31)/t19-,20+,25-/m0/s1	YNBGRPLIUXSJPN-DFIYOIEZSA-N	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CC=CC=C3)C)OC)C	467.601	C27H37N3O4		chebi:24995		lincs	LSM-17867;	;formula	C27H37N3O4
chebi:112342				2-(4-methoxyphenyl)-4,5-dioxo-1-(4-sulfamoylphenyl)-3-pyrrolidinecarboxylic acid ethyl ester		ZZRBRAQBJIZHDC-UHFFFAOYSA-N	C20H20N2O7S	432.449	CCOC(=O)C1C(N(C(=O)C1=O)C2=CC=C(C=C2)S(=O)(=O)N)C3=CC=C(C=C3)OC	InChI=1S/C20H20N2O7S/c1-3-29-20(25)16-17(12-4-8-14(28-2)9-5-12)22(19(24)18(16)23)13-6-10-15(11-7-13)30(21,26)27/h4-11,16-17H,3H2,1-2H3,(H2,21,26,27)				lincs	LSM-23754;	;formula	C20H20N2O7S
chebi:59652				prolinol		2-hydroxymethylpyrrolidine	pyrrolidine-2-methanol	pyrrolidin-2-ylmethanol	HVVNJUAVDAZWCB-UHFFFAOYSA-N	InChI=1S/C5H11NO/c7-4-5-2-1-3-6-5/h5-7H,1-4H2	101.14690	C5H11NO	2-pyrrolidinemethanol	OCC1CCCN1	(pyrrolidin-2-yl)methanol		chebi:59654		beilstein	79844;	;cas	498-63-5;	;formula	C5H11NO
chebi:96025				N-[[(4S,5S)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		C28H38N2O7S2	PIKMQEDGBFJLCE-NOMHHCBYSA-N	InChI=1S/C28H38N2O7S2/c1-20-17-30(21(2)19-31)39(34,35)28-14-13-23(22-9-6-5-7-10-22)15-26(28)37-27(20)18-29(3)38(32,33)25-12-8-11-24(16-25)36-4/h8-9,11-16,20-21,27,31H,5-7,10,17-19H2,1-4H3/t20-,21-,27+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)[C@@H](C)CO	578.744		chebi:35358		lincs	LSM-7404;	;formula	C28H38N2O7S2
chebi:99674				(2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile		C22H25N3OS	CCC1=CN=C(S1)N2[C@@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCCC4)CO	InChI=1S/C22H25N3OS/c1-2-18-13-24-22(27-18)25-19(12-23)21(20(25)14-26)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h6,8-11,13,19-21,26H,2-5,7,14H2,1H3/t19-,20+,21-/m0/s1	379.520	DBVJKEGLTFFIFT-HBMCJLEFSA-N				lincs	LSM-11053;	;formula	C22H25N3OS
chebi:67492		chebi:9393		tamarixetin		C16H12O7	FPLMIPQZHHQWHN-UHFFFAOYSA-N	4'-Methoxyquercetin	Quercetin 4'-methyl ether	3,5,7-Trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone	COc1ccc(cc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O	316.26230	InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3	3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one	4'-Methoxy-3,3',5,7-tetrahydroxyflavone		chebi:25401	chebi:52267		kegg	C10188;	;formula	C16H12O7;	;cas	603-61-2;	;reaxys	324993;	;knapsack	C00004636;	;pmid	23319447
chebi:17540		chebi:43859	chebi:25246	chebi:6855	chebi:14593		methyl beta-D-galactoside		Methyl beta-D-galactopyranoside	Methyl beta-galactoside	InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1	HOVAGTYPODGVJG-VOQCIKJUSA-N	Methylgalactoside	beta-D-Galactopyranose methyl glycoside	194.18250	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	C7H14O6	GalbetaOMe	Methyl beta-D-galactoside	Methyl galactoside	methyl beta-D-galactopyranoside		chebi:28034		pdbechem	MBG;	;kegg	C03619;	;formula	C7H14O6;	;cas	1824-94-8;	;pmid	7524207	773938	6465901	17340011	6865949	7763824	2454629	18701091	2546596	7296561	12392740	7407126	19913595	14499848;	;reaxys	81569
chebi:50668				N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-aldehydo-D-glucosamine		N,N'-diacetylchitobiose	2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-D-glucose	C16H28N2O11	PLJAKLUDUPBLGD-VLWZLFBZSA-N	InChI=1S/C16H28N2O11/c1-6(22)17-8(3-19)12(25)15(9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h3,8-16,20-21,24-27H,4-5H2,1-2H3,(H,17,22)(H,18,23)/t8-,9+,10+,11+,12+,13+,14+,15+,16-/m0/s1	di-N-acetylchitobiose	bis(N-acetyl)chitobiose	424.40040	2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-aldehydo-D-glucose	[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO		chebi:23101		cas	35061-50-8;	;beilstein	61689;	;formula	C16H28N2O11
chebi:32002				Pimilprost		Pimilprost	C23H40O5				cas	139403-31-9;	;kegg	D01188;	;formula	C23H40O5
chebi:94564				2-phosphonooxybenzoic acid		C7H7O6P	InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)	C1=CC=C(C(=C1)C(=O)O)OP(=O)(O)O	218.101	FFKUDWZICMJVPA-UHFFFAOYSA-N				lincs	LSM-5426;	;formula	C7H7O6P
chebi:111465				3-(4-methylphenyl)sulfonyl-1-(3-oxolanylmethyl)-2-pyrrolo[3,2-b]quinoxalinamine		422.502	InChI=1S/C22H22N4O3S/c1-14-6-8-16(9-7-14)30(27,28)20-19-22(25-18-5-3-2-4-17(18)24-19)26(21(20)23)12-15-10-11-29-13-15/h2-9,15H,10-13,23H2,1H3	CC1=CC=C(C=C1)S(=O)(=O)C2=C(N(C3=NC4=CC=CC=C4N=C23)CC5CCOC5)N	C22H22N4O3S	PATLRCDVWWHKOB-UHFFFAOYSA-N				lincs	LSM-22921;	;formula	C22H22N4O3S
chebi:59515				[4)-3-O-Ac-alpha-D-GalpANAc(1->]n		Salmonella typhi capsular polysaccharide	Carbohydrate fragment Vi	poly[(1->4)-3-O-Ac-alpha-D-GalpANAc]	C18H24N2O13	476.38880				pmid	7960137;	;formula	C18H24N2O13
chebi:116628				9,10-dimethoxy-2,4,6,7-tetrahydro-[1,3]oxazino[4,3-a]isoquinoline-1-carbonitrile		InChI=1S/C15H16N2O3/c1-18-13-5-10-3-4-17-9-20-8-11(7-16)15(17)12(10)6-14(13)19-2/h5-6H,3-4,8-9H2,1-2H3	COC1=C(C=C2C(=C1)CCN3C2=C(COC3)C#N)OC	C15H16N2O3	RLSMASSECQDNRN-UHFFFAOYSA-N	272.300				lincs	LSM-28083;	;formula	C15H16N2O3
chebi:133745				CE(19:0)		InChI=1S/C46H82O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-44(47)48-39-31-33-45(5)38(35-39)27-28-40-42-30-29-41(37(4)25-23-24-36(2)3)46(42,6)34-32-43(40)45/h27,36-37,39-43H,7-26,28-35H2,1-6H3/t37-,39+,40+,41-,42+,43+,45+,46-/m1/s1	C(CCCCCCCCCCCCCCCCCC)(O[C@@H]1CC=2[C@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(C)CC1)=O	VHYWECIJXTVRSG-TVDLSCFRSA-N	667.144	C46H82O2		chebi:84965		chemspider	20118443;	;formula	C46H82O2
chebi:8081				phentolamine		phentolaminum	Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1	2-(N-(m-hydroxyphenyl)-p-toluidinomethyl)imidazoline	fentolamina	281.35230	InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)	C17H19N3O	Regitine	phentolamine	3-[(4,5-dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenol	Phentolamine mesylate	Rogitine	MRBDMNSDAVCSSF-UHFFFAOYSA-N	Regitina				wikipedia	Phentolamine;	;lincs	LSM-4022;	;kegg	D00509	D08362;	;hmdb	HMDB14830;	;formula	C17H19N3O;	;patent	US2503059;	;cas	50-60-2;	;drugbank	DB00692;	;pmid	23522530	23658874	23887290	23926134	23666670	23438114;	;reaxys	272944
chebi:51657				5-carboxytetramethylrhodamine		C25H22N2O5	YMZMTOFQCVHHFB-UHFFFAOYSA-N	CN(C)c1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C	5-TAMRA	InChI=1S/C25H22N2O5/c1-26(2)15-6-9-18-21(12-15)32-22-13-16(27(3)4)7-10-19(22)23(18)17-8-5-14(24(28)29)11-20(17)25(30)31/h5-13H,1-4H3,(H-,28,29,30,31)	2-[3,6-bis(dimethylamino)xanthenium-9-yl]-5-carboxybenzoate	430.45260				beilstein	8290428;	;formula	C25H22N2O5
chebi:106857				N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		C29H42FN3O6S	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C	KDWFAOIYLGHTDK-QBMQIYCRSA-N	InChI=1S/C29H42FN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21+,22-,28-/m0/s1	579.726		chebi:24995		lincs	LSM-18212;	;formula	C29H42FN3O6S
chebi:118053				2-[(2S,5R,6R)-5-[[(cyclopentylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(4-fluorophenyl)methyl]acetamide		407.480	C1CCC(C1)NC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3=CC=C(C=C3)F	InChI=1S/C21H30FN3O4/c22-15-7-5-14(6-8-15)12-23-20(27)11-17-9-10-18(19(13-26)29-17)25-21(28)24-16-3-1-2-4-16/h5-8,16-19,26H,1-4,9-13H2,(H,23,27)(H2,24,25,28)/t17-,18+,19-/m0/s1	C21H30FN3O4	YXHXOQQNNYPEQC-OTWHNJEPSA-N				lincs	LSM-29502;	;formula	C21H30FN3O4
chebi:39005				2-(N-morpholino)ethanesulfonic acid		C6H13NO4S	4-morpholineethanesulfonic acid	2-(4-morpholinyl)ethanesulfonic acid	2-(morpholin-4-yl)ethanesulfonic acid	2-morpholin-4-ylethanesulfonic acid	2-(N-Morpholino)ethansulfonsaeure	195.23776	OS(=O)(=O)CCN1CCOCC1	InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)	4-morpholinethanesulfonic acid	2-morpholinoethanesulphonic acid	2-(N-morpholino)ethanesulfonic acid	2-(N-Morpholino)aethansulfonsaeure	MES	SXGZJKUKBWWHRA-UHFFFAOYSA-N		chebi:33551		beilstein	141319;	;cas	4432-31-9;	;wikipedia	MES_(buffer);	;reaxys	141319;	;formula	C6H13NO4S
chebi:48917		chebi:25160	chebi:33878		mannaric acid anion		mannarates	mannaric acid anions	mannarate		chebi:24576		formula	
chebi:105969				N-(3-cyano-4-ethyl-5-methyl-2-thiophenyl)-3-pyrazolo[1,5-a]pyrimidinecarboxamide		C15H13N5OS	InChI=1S/C15H13N5OS/c1-3-10-9(2)22-15(11(10)7-16)19-14(21)12-8-18-20-6-4-5-17-13(12)20/h4-6,8H,3H2,1-2H3,(H,19,21)	311.363	CCC1=C(SC(=C1C#N)NC(=O)C2=C3N=CC=CN3N=C2)C	ZIELLXUHWBOIQB-UHFFFAOYSA-N				lincs	LSM-17330;	;formula	C15H13N5OS
chebi:90189				alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-Cer(1-)		alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(1-)	O1[C@H]([C@H]([C@H]([C@@H]([C@@H]1O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O[C@@H]5[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(*)=O)[C@@H]([C@H]5O)O)CO)O)O[C@@]6(C[C@@H]([C@H]([C@@](O6)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)[O-])NC(C)=O)O)O)O)C	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-beta-D-N-acetylgalactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(1-)	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-beta-D-N-acetylgalactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	1243.107	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-beta-D-N-acetylgalactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide(1-)	C47H76N3O35R2		chebi:79346		pmid	10814703;	;formula	C47H76N3O35R2
chebi:43294				3-[5-[(3-CARBOXY-2,4,6-TRIIODO-PHENYL)CARBAMOYL]PENTANOYLAMINO]-2,4,6-TRIIODO-BENZOIC ACID		3-[5-[(3-CARBOXY-2,4,6-TRIIODO-PHENYL)CARBAMOYL]PENTANOYLAMINO]-2,4,6-TRIIODO-BENZOIC ACID	InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)	3,3'-[(1,6-dioxohexane-1,6-diyl)diimino]bis(2,4,6-triiodobenzoic acid)	C20H14I6N2O6	FFINMCNLQNTKLU-UHFFFAOYSA-N	1139.76186	[H]OC(=O)c1c(I)c([H])c(I)c(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])c2c(I)c([H])c(I)c(C(=O)O[H])c2I)c1I		chebi:48470		wikipedia	Iodipamide;	;pdbechem	IDB;	;lincs	LSM-3496;	;formula	C20H14I6N2O6
chebi:91311				1-icosapentaenoyl-sn-glycero-3-phosphocholine		1-eicosapentaenoyl-sn-glycero-3-phosphocholine	1-eicosapentaenoyl-GPC	LPC(20:5/0:0)	[C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])O	PC(20:5/0:0)	GPC(20:5)	LysoPC(20:5/0:0)	541.6570	1-eicosapentaenoyl-GPC (20:5)	C28H48NO7P	lysophosphatidylcholine(20:5/0:0)		chebi:58168	chebi:64559		formula	C28H48NO7P
chebi:83330				(R)-orciprenaline		5-[(1R)-1-hydroxy-2-(isopropylamino)ethyl]benzene-1,3-diol	C11H17NO3	211.25760	LMOINURANNBYCM-NSHDSACASA-N	InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1	CC(C)NC[C@H](O)c1cc(O)cc(O)c1		chebi:83329		formula	C11H17NO3
chebi:93647				1-[3-[(5-bromo-2-pyridinyl)-butylamino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea		C19H29BrN6S	CCCCN(CCCNC(=S)NCCCC1=CN=CN1)C2=NC=C(C=C2)Br	HQWAEGQRZDJNPK-UHFFFAOYSA-N	InChI=1S/C19H29BrN6S/c1-2-3-11-26(18-8-7-16(20)13-24-18)12-5-10-23-19(27)22-9-4-6-17-14-21-15-25-17/h7-8,13-15H,2-6,9-12H2,1H3,(H,21,25)(H2,22,23,27)	453.444		chebi:23665		lincs	LSM-4117;	;formula	C19H29BrN6S
chebi:130863				1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[[(1-naphthalenylamino)-oxomethyl]amino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		NWLXXCWQRNKJOL-IIOCKGBISA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C(=O)NC5=CC=C(C=C5)C(F)(F)F	InChI=1S/C41H48F3N5O6/c1-26-23-49(27(2)25-50)38(51)34-22-32(45-39(52)47-35-14-9-12-29-11-5-6-13-33(29)35)19-20-36(34)55-28(3)10-7-8-21-54-37(26)24-48(4)40(53)46-31-17-15-30(16-18-31)41(42,43)44/h5-6,9,11-20,22,26-28,37,50H,7-8,10,21,23-25H2,1-4H3,(H,46,53)(H2,45,47,52)/t26-,27+,28-,37-/m1/s1	763.846	C41H48F3N5O6		chebi:24995		lincs	LSM-42412;	;formula	C41H48F3N5O6
chebi:74179				N-tricosanoyl-15-methylhexadecasphinganine		C40H81NO3	InChI=1S/C40H81NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-35-40(44)41-38(36-42)39(43)34-31-28-25-22-20-21-24-27-30-33-37(2)3/h37-39,42-43H,4-36H2,1-3H3,(H,41,44)/t38-,39+/m0/s1	GMSKHQKPCFUMOY-ZESVVUHVSA-N	624.07600	Cer 40:0;2	CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C	Cer (d17:0;2/23:0)	N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tricosanamide		chebi:70845		pmid	23894595;	;formula	C40H81NO3
chebi:101454				2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		C29H32N4O5S	548.655	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)NCCC5=CC=NC=C5	InChI=1S/C29H32N4O5S/c1-33-24-6-5-21(16-27(34)31-13-10-19-8-11-30-12-9-19)38-26(24)18-37-25-7-4-20(15-23(25)29(33)36)32-28(35)17-22-3-2-14-39-22/h2-4,7-9,11-12,14-15,21,24,26H,5-6,10,13,16-18H2,1H3,(H,31,34)(H,32,35)/t21-,24+,26-/m0/s1	OJLJDVMGKDSXAU-NZJKTDFXSA-N				lincs	LSM-12817;	;formula	C29H32N4O5S
chebi:101463				3-[3-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[oxo(1-piperidinyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]benzonitrile		556.721	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)N5CCCCC5	QJZRVXNBJYVZFW-KJKFISAKSA-N	C32H36N4O3S	InChI=1S/C32H36N4O3S/c1-32(2,3)40(39)36-21-26-19-27(31(38)35-14-5-4-6-15-35)34-30(29(26)28(36)13-16-37)25-12-8-11-24(18-25)23-10-7-9-22(17-23)20-33/h7-12,17-19,28,37H,4-6,13-16,21H2,1-3H3/t28-,40-/m0/s1		chebi:18379		lincs	LSM-12826;	;formula	C32H36N4O3S
chebi:118439				2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid		272.298	CC(C)NC(=O)N[C@H]1C=C[C@@H](O[C@H]1CO)CC(=O)O	C12H20N2O5	InChI=1S/C12H20N2O5/c1-7(2)13-12(18)14-9-4-3-8(5-11(16)17)19-10(9)6-15/h3-4,7-10,15H,5-6H2,1-2H3,(H,16,17)(H2,13,14,18)/t8-,9+,10+/m1/s1	YHTHTGTWYCQHDQ-UTLUCORTSA-N				lincs	LSM-29888;	;formula	C12H20N2O5
chebi:89261				DG(18:3(9Z,12Z,15Z)/18:0/0:0)		C39H70O5	DAG(18:3n3/18:0)	DG(18:3/18:0)	618.972	InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,37,40H,3-4,6,8-10,12,14-16,18,20-36H2,1-2H3/b7-5-,13-11-,19-17-/t37-/m0/s1	DAG(36:3)	(2S)-3-hydroxy-2-(octadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	1-a-Linolenoyl-2-stearoyl-sn-glycerol	DG(36:3)	Diacylglycerol	Diglyceride	ODCPEIIXENHNQQ-WEJPQBCCSA-N	DG(18:3w3/18:0)	Diacylglycerol(18:3/18:0)	Diacylglycerol(18:3w3/18:0)	1-alpha-Linolenoyl-2-stearoyl-sn-glycerol	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])O	Diacylglycerol(18:3n3/18:0)	DAG(18:3/18:0)	DAG(18:3w3/18:0)	Diacylglycerol(36:3)	DG(18:3n3/18:0)		chebi:18035		hmdb	HMDB07303;	;pmid	20671299;	;formula	C39H70O5
chebi:97560				N-[(2R,3S)-4-[[(2S)-1-hydroxypropan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2-methoxy-3-methylbutyl]-N-methyloxane-4-carboxamide		503.556	InChI=1S/C24H36F3N3O5/c1-16(21(34-4)14-29(3)22(32)18-9-11-35-12-10-18)13-30(17(2)15-31)23(33)28-20-7-5-19(6-8-20)24(25,26)27/h5-8,16-18,21,31H,9-15H2,1-4H3,(H,28,33)/t16-,17-,21-/m0/s1	C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@H](CN(C)C(=O)C2CCOCC2)OC	C24H36F3N3O5	NYUANTAUILYKHE-FIKGOQFSSA-N				lincs	LSM-8939;	;formula	C24H36F3N3O5
chebi:113018				2-[[2-(3,5-dimethyl-1-pyrazolyl)-6-methyl-4-pyrimidinyl]amino]ethanol		CC1=CC(=NC(=N1)N2C(=CC(=N2)C)C)NCCO	ZQONPFLBSYILMM-UHFFFAOYSA-N	247.297	InChI=1S/C12H17N5O/c1-8-7-11(13-4-5-18)15-12(14-8)17-10(3)6-9(2)16-17/h6-7,18H,4-5H2,1-3H3,(H,13,14,15)	C12H17N5O				lincs	LSM-24428;	;formula	C12H17N5O
chebi:111694				4-[[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C28H38N4O6	IVCWXLSTMUVHLA-CEYNDMKZSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@H](C)CO	InChI=1S/C28H38N4O6/c1-17(2)29-28(37)30-22-10-11-24-23(12-22)26(34)32(19(4)16-33)13-18(3)25(38-24)15-31(5)14-20-6-8-21(9-7-20)27(35)36/h6-12,17-19,25,33H,13-16H2,1-5H3,(H,35,36)(H2,29,30,37)/t18-,19+,25-/m0/s1	526.626		chebi:22723		lincs	LSM-23108;	;formula	C28H38N4O6
chebi:53026				(5S,6S)-di-HETE		CCCCC\\C=C/C\\C=C/C=C/C=C/[C@H](O)[C@@H](O)CCCC(O)=O	threo-(5S,6S)-dihydroxy-7,9-trans-11,14-cis-eicosatetraenoic acid	5S,6S-DiHETE	C20H32O4	UVZBUUTTYHTDRR-WAQVJNLQSA-N	5S,6S-dihydroxy-7E,9E,11Z,14Z-eicosatetraenoic acid	(5S,6S,7E,9E,11Z,14Z)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid	336.46570	(5S,6S,7E,9E,11Z,14Z)-5,6-dihydroxyeicosa-7,9,11,14-tetraenoic acid	InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1		chebi:25029	chebi:24654	chebi:35972		reaxys	5282507;	;formula	C20H32O4;	;lipid_maps_instance	LMFA03060018
chebi:95344				LSM-6713		InChI=1S/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3	C19H30OS	306.508	CC12CCC3C(C1CCC2O)CCC4C3(CC5C(C4)S5)C	OBMLHUPNRURLOK-UHFFFAOYSA-N				lincs	LSM-6713;	;formula	C19H30OS
chebi:66470				(+)-sesamin		PEYUIKBAABKQKQ-AFHBHXEDSA-N	InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1	354.35330	Fagarol	[H][C@]12CO[C@H](c3ccc4OCOc4c3)[C@@]1([H])CO[C@@H]2c1ccc2OCOc2c1	C20H18O6	Sezamin	5,5'-(1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(1,3-benzodioxole)				wikipedia	Sesamin;	;kegg	C10882;	;hmdb	HMDB34256;	;formula	C20H18O6;	;cas	607-80-7;	;metacyc	CPD-8922;	;reaxys	96118;	;knapsack	C00000601;	;pmid	16309310	21043475	21973101	16785429
chebi:32420				gadoleate		CCCCCCCCCC\\C=C/CCCCCCCC([O-])=O	InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/p-1/b12-11-	eicos-9c-enoate	309.50660	(Z)-eicos-9-enoate	C20H37O2	(9Z)-icos-9-enoate	LQJBNNIYVWPHFW-QXMHVHEDSA-M		chebi:2580	chebi:62937	chebi:57560		formula	C20H37O2
chebi:107768				1-(4-ethylphenyl)-2-methyl-N-(3-pyridinylmethyl)-5-benzimidazolecarboxamide		C23H22N4O	370.448	InChI=1S/C23H22N4O/c1-3-17-6-9-20(10-7-17)27-16(2)26-21-13-19(8-11-22(21)27)23(28)25-15-18-5-4-12-24-14-18/h4-14H,3,15H2,1-2H3,(H,25,28)	XYXJYESAJITLHX-UHFFFAOYSA-N	CCC1=CC=C(C=C1)N2C(=NC3=C2C=CC(=C3)C(=O)NCC4=CN=CC=C4)C				lincs	LSM-19145;	;formula	C23H22N4O
chebi:52005				dabcyl SE dye		InChI=1S/C19H18N4O4/c1-22(2)16-9-7-15(8-10-16)21-20-14-5-3-13(4-6-14)19(26)27-23-17(24)11-12-18(23)25/h3-10H,11-12H2,1-2H3	C19H18N4O4	366.37060	CN(C)c1ccc(cc1)N=Nc1ccc(cc1)C(=O)ON1C(=O)CCC1=O	IBOVDNBDQHYNJI-UHFFFAOYSA-N	4-([4-(Dimethylamino)phenyl]azo)benzoic acid succinimidyl ester	1-[(4-{[4-(dimethylamino)phenyl]diazenyl}benzoyl)oxy]pyrrolidine-2,5-dione				formula	C19H18N4O4
chebi:61100				alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol		C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	XNJHZUWZWZAAHY-UXAVWGNNSA-N	460.42760	alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->4)-D-ribitol	alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->4)-D-ribitol	alpha-D-Glc-(1->3)-alpha-L-Rha-(1->4)-D-ribitol	InChI=1S/C17H32O14/c1-5-9(22)15(31-16-13(26)12(25)11(24)8(4-20)30-16)14(27)17(28-5)29-7(3-19)10(23)6(21)2-18/h5-27H,2-4H2,1H3/t5-,6-,7+,8+,9-,10-,11+,12-,13+,14+,15+,16+,17-/m0/s1	alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->4)-D-ribitol	C17H32O14				pmid	19856369;	;formula	C17H32O14
chebi:68246				platensimide A		(2S)-4-(acetylamino)-2-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)butanoic acid	DFUHBSQGPGWPQE-UBSGIXRYSA-N	InChI=1S/C23H32N2O6/c1-13(26)24-9-6-15(20(29)30)25-18(28)5-7-21(2)17(27)4-8-23-11-14-10-16(19(21)23)31-22(14,3)12-23/h4,8,14-16,19H,5-7,9-12H2,1-3H3,(H,24,26)(H,25,28)(H,29,30)/t14-,15+,16+,19+,21-,22+,23+/m1/s1	[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)N[C@@H](CCNC(C)=O)C(O)=O)[C@]31[H]	C23H32N2O6	432.51000		chebi:3992	chebi:37407	chebi:22160	chebi:25384		reaxys	19006912;	;formula	C23H32N2O6;	;pmid	19874023	18393511	21214253
chebi:105697				3-[3-(3-bromophenyl)-4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1-pyrazolyl]propanoic acid		InChI=1S/C21H16BrClN2O3/c22-17-3-1-2-15(12-17)21-16(13-25(24-21)11-10-20(27)28)6-9-19(26)14-4-7-18(23)8-5-14/h1-9,12-13H,10-11H2,(H,27,28)	PYTRNXVWUCEWPD-UHFFFAOYSA-N	C21H16BrClN2O3	C1=CC(=CC(=C1)Br)C2=NN(C=C2C=CC(=O)C3=CC=C(C=C3)Cl)CCC(=O)O	459.721				lincs	LSM-17059;	;formula	C21H16BrClN2O3
chebi:110314				2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		JQYAUOPJHODSNH-HWZPKBPFSA-N	487.977	C25H30ClN3O5	InChI=1S/C25H30ClN3O5/c1-29(2)13-24(32)28-17-7-8-21-19(9-17)20-10-18(33-22(14-30)25(20)34-21)11-23(31)27-12-15-3-5-16(26)6-4-15/h3-9,18,20,22,25,30H,10-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,20-,22-,25+/m1/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl		chebi:22475		lincs	LSM-21763;	;formula	C25H30ClN3O5
chebi:91758				LSM-1639		C33H37N5O5	InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)	CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C	583.679	LUZRJRNZXALNLM-UHFFFAOYSA-N				lincs	LSM-1639;	;formula	C33H37N5O5
chebi:94084				1-(5-chloro-2-methoxyphenyl)-3-[2-(4-chloro-1-pyrazolyl)ethyl]thiourea		FUSMOQGKIBXPEK-UHFFFAOYSA-N	InChI=1S/C13H14Cl2N4OS/c1-20-12-3-2-9(14)6-11(12)18-13(21)16-4-5-19-8-10(15)7-17-19/h2-3,6-8H,4-5H2,1H3,(H2,16,18,21)	C13H14Cl2N4OS	345.249	COC1=C(C=C(C=C1)Cl)NC(=S)NCCN2C=C(C=N2)Cl				lincs	LSM-4690;	;formula	C13H14Cl2N4OS
chebi:97054				N-[(2R,4aR,12aR)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide		RQAOUBOGQGVTCU-QFUCXCTJSA-N	C24H25F2N3O5	InChI=1S/C24H25F2N3O5/c1-27-22(30)11-17-4-5-19-21(34-17)12-33-20-6-3-16(10-18(20)24(32)29(19)2)28-23(31)13-7-14(25)9-15(26)8-13/h3,6-10,17,19,21H,4-5,11-12H2,1-2H3,(H,27,30)(H,28,31)/t17-,19-,21+/m1/s1	CNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=CC(=CC(=C4)F)F)C(=O)N2C	473.470				lincs	LSM-8433;	;formula	C24H25F2N3O5
chebi:129653				3-cyclohexyl-1-[[(2S,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C25H40N4O4	AMJJCKBOWHOXQT-IUKKYPGJSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	460.610	InChI=1S/C25H40N4O4/c1-17-14-29(18(2)16-30)24(31)21-13-20(27(3)4)11-12-22(21)33-23(17)15-28(5)25(32)26-19-9-7-6-8-10-19/h11-13,17-19,23,30H,6-10,14-16H2,1-5H3,(H,26,32)/t17-,18-,23+/m0/s1		chebi:23665		lincs	LSM-41204;	;formula	C25H40N4O4
chebi:57323				cis-tetradec-11-enoyl-CoA(4-)		InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b6-5-/t24-,28-,29-,30+,34-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(11Z)-tetradec-11-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}	WFGNMSCJASVFQK-UQEDNJKXSA-J	CC\\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	971.84200	(11Z)-tetradecenoyl-CoA	C35H56N7O17P3S		chebi:84947	chebi:77331		formula	C35H56N7O17P3S
chebi:111505				validoxylamine A(1+)		validoxylamine A	C14H26NO8	C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)[NH2+][C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O	InChI=1S/C14H25NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1,6-23H,2-4H2/p+1/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1	(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-N-[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]cyclohex-2-en-1-aminium	336.359	YCJYNBLLJHFIIW-MBABXGOBSA-O				pmid	23028689;	;formula	C14H26NO8;	;metacyc	CPD-9669
chebi:15924		chebi:12112	chebi:12155	chebi:20622	chebi:2039		5-oxopent-3-ene-1,2,5-tricarboxylic acid		WHGVLEMQINVDLH-UHFFFAOYSA-N	[H]C(=CC(=O)C(O)=O)C(CC(O)=O)C(O)=O	InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)	216.14490	5-Carboxy-2-oxohept-3-enedioate	C8H8O7	5-Oxopent-3-ene-1,2,5-tricarboxylate	5-oxopent-3-ene-1,2,5-tricarboxylic acid		chebi:27093		kegg	C04052;	;formula	C8H8O7
chebi:88550				Phenylpropionylglycine		N-(3-Phenyl-propionyl)-glycine	N-(3-Phenylpropanoyl)glycine	C11H13NO3	2-(3-phenylpropanamido)acetic acid	207.226	InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)	(3-phenyl-propionylamino)-acetic acid	YEIQSAXUPKPPBN-UHFFFAOYSA-N	(3-phenyl-propionylamino)-acetate	(3-Phenylpropionyl)glycine	C(CNC(=O)CCC=1C=CC=CC1)(=O)O		chebi:16180		cas	56613-60-6;	;hmdb	HMDB00860;	;pmid	9234867	7967471	3054550	8033926	1779616	6722284;	;formula	C11H13NO3
chebi:92093				5-bromo-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine		PNDSDWZVQAYPFQ-UHFFFAOYSA-N	C8H5BrN6S2	CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)Br	329.202	InChI=1S/C8H5BrN6S2/c1-15-8(12-13-14-15)17-7-5-4(9)2-16-6(5)10-3-11-7/h2-3H,1H3		chebi:35683		lincs	LSM-2091;	;formula	C8H5BrN6S2
chebi:91241				ammonium oxalate		bisammonium ethanedioate	Diammonium oxalate	C2H8N2O4	124.096	InChI=1S/C2H2O4.2H3N/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);2*1H3	C(C(=O)[O-])(=O)[O-].[NH4+].[NH4+]	VBIXEXWLHSRNKB-UHFFFAOYSA-N	Ethanedioic acid diammonium salt	Oxalic acid, diammonium salt				cas	1113-38-8;	;wikipedia	Ammonium_oxalate;	;reaxys	13274555;	;formula	C2H8N2O4
chebi:133173				2-undecenal		undec-2-enal	C11H20O	168.276	C(CCCCCCC)C(=CC=O)[H]	PANBRUWVURLWGY-UHFFFAOYSA-N	InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3		chebi:133150	chebi:51688	chebi:84588		cas	2463-77-6;	;formula	C11H20O
chebi:48458				tetrahydrothiophene		thiolan	thiophane	C1CCSC1	88.17232	thiolane	InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2	C4H8S	tetramethylene sulfide	thiacyclopentane	RAOIDOHSFRTOEL-UHFFFAOYSA-N				cas	110-01-0;	;beilstein	102392;	;formula	C4H8S
chebi:123273				N-[4-[(N-methylanilino)-oxomethyl]phenyl]-2-furancarboxamide		320.343	SMGFONHDSCMGHG-UHFFFAOYSA-N	InChI=1S/C19H16N2O3/c1-21(16-6-3-2-4-7-16)19(23)14-9-11-15(12-10-14)20-18(22)17-8-5-13-24-17/h2-13H,1H3,(H,20,22)	C19H16N2O3	CN(C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CO3		chebi:22702		lincs	LSM-34715;	;formula	C19H16N2O3
chebi:53165				N-hydroxysuccinimide ester		C5H4NO4R	N-hydroxysuccinates	1-alkanoyloxy-1H-pyrrole-2,5-dione	142.08960	N-hydroxysuccinate esters	N-hydroxysuccinimide esters	N-hydroxysuccinate ester	[*]C(=O)ON1C(=O)CCC1=O	N-hydroxysuccinate		chebi:33308		formula	C5H4NO4R
chebi:112500				N-(2-aminophenyl)-4-[[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl-methylamino]methyl]benzamide		C30H41N7O4	InChI=1S/C30H41N7O4/c1-21-15-37(22(2)19-38)29(39)9-6-14-36-17-25(33-34-36)20-41-28(21)18-35(3)16-23-10-12-24(13-11-23)30(40)32-27-8-5-4-7-26(27)31/h4-5,7-8,10-13,17,21-22,28,38H,6,9,14-16,18-20,31H2,1-3H3,(H,32,40)/t21-,22-,28+/m0/s1	UVZKFWVLTKDOOG-RXYILKCJSA-N	563.692	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)N=N2)[C@@H](C)CO		chebi:22702		lincs	LSM-23912;	;formula	C30H41N7O4
chebi:66462				semicochliodinol B		2,5-dihydroxy-3-(1H-indol-3-yl)-6-[6-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione	C=1(C(C(C=2C=3C=CC=CC3NC2)=C(O)C(=O)C1C=4C5=C(NC4)C=C(C=C5)CC=C(C)C)=O)O	InChI=1S/C27H22N2O4/c1-14(2)7-8-15-9-10-17-19(13-29-21(17)11-15)23-26(32)24(30)22(25(31)27(23)33)18-12-28-20-6-4-3-5-16(18)20/h3-7,9-13,28-30,33H,8H2,1-2H3	C27H22N2O4	438.476	JWHQWQQROAZMII-UHFFFAOYSA-N		chebi:132126		pmid	9207909;	;formula	C27H22N2O4
chebi:78650				N-hexadecanoylphytosphingosine-1-phosphocholine		(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl 2-(trimethylazaniumyl)ethyl phosphate	AEPRVLRKSXEZQJ-UIJXAYEMSA-N	721.04340	N-hexadecanoyl-4-hydroxysphinganine-phosphocholine	N-palmitoylphytosphingosine-1-phosphocholine	N-hexadecanoyl-4-hydroxysphinganine-1-phosphocholine	InChI=1S/C39H81N2O7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(43)40-36(35-48-49(45,46)47-34-33-41(3,4)5)39(44)37(42)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36-37,39,42,44H,6-35H2,1-5H3,(H-,40,43,45,46)/t36-,37+,39-/m0/s1	CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	N-palmitoyl-4-hydroxysphinganine-1-phosphocholine	(2S,3S,4R)-3,4-dihydroxy-2-(palmitoylamino)octadecyl 2-(trimethylazaniumyl)ethyl phosphate	C39H81N2O7P		chebi:72513	chebi:78651		pmid	19454763;	;formula	C39H81N2O7P
chebi:64031				(3E)-2-oxohex-3-enedioic acid		InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1+	C6H6O5	158.10880	OC(=O)C\\C=C\\C(=O)C(O)=O	QTHJXLFFFTVYJC-OWOJBTEDSA-N		chebi:64927		pmid	19717587;	;formula	C6H6O5;	;reaxys	6135549
chebi:83136				(R)-penflufen		CC(C)C[C@@H](C)c1ccccc1NC(=O)c1c(C)nn(C)c1F	InChI=1S/C18H24FN3O/c1-11(2)10-12(3)14-8-6-7-9-15(14)20-18(23)16-13(4)21-22(5)17(16)19/h6-9,11-12H,10H2,1-5H3,(H,20,23)/t12-/m1/s1	317.40110	5-fluoro-1,3-dimethyl-N-{2-[(2R)-4-methylpentan-2-yl]phenyl}-1H-pyrazole-4-carboxamide	C18H24FN3O	GOFJDXZZHFNFLV-GFCCVEGCSA-N		chebi:83134		reaxys	12363233;	;formula	C18H24FN3O
chebi:57427				L-leucine zwitterion		(2S)-2-azaniumyl-4-methylpentanoate	L-leucine	ROHFNLRQFUQHCH-YFKPBYRVSA-N	131.17290	CC(C)C[C@H]([NH3+])C([O-])=O	leucine zwitterion	InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1	C6H13NO2				gmelin	363609;	;formula	C6H13NO2
chebi:29694				Thiotropocin		C8H4O3S2	DQGOJKVIMNNGAH-UHFFFAOYSA-N	InChI=1S/C8H4O3S2/c9-4-2-1-3-5(12)7-6(4)8(10)11-13-7/h1-3,9H	212.248	Thiotropocin	Oc1cccc(=S)c2soc(=O)c12				cas	89550-93-6;	;kegg	C12105;	;knapsack	C00000333;	;formula	C8H4O3S2
chebi:88450				Sialyllacto-N-tetraose b		O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-[beta-delta-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-Glucose	998.886	SFMRPVLZMVJKGZ-JRZQLMJNSA-N	LSTb	O1[C@@H]([C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H](NC(=O)C)[C@@H]1O[C@H]3[C@@H](O)[C@H](O[C@@H](O[C@H]([C@@H](CO)O)[C@H](O)[C@H](C=O)O)[C@@H]3O)CO)CO[C@]4(O[C@H]([C@@H]([C@H](C4)O)NC(=O)C)[C@H](O)[C@H](O)CO)C(O)=O	InChI=1S/C37H62N2O29/c1-10(45)38-19-12(47)3-37(36(59)60,68-31(19)22(52)14(49)5-41)61-9-18-25(55)30(66-34-27(57)26(56)23(53)16(7-43)62-34)20(39-11(2)46)33(64-18)67-32-24(54)17(8-44)63-35(28(32)58)65-29(15(50)6-42)21(51)13(48)4-40/h4,12-35,41-44,47-58H,3,5-9H2,1-2H3,(H,38,45)(H,39,46)(H,59,60)/t12-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26-,27+,28+,29+,30+,31+,32-,33-,34-,35-,37+/m0/s1	(2R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-3-hydroxy-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid	O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-[beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Glucose	C37H62N2O29	LS-tetrasaccharide b				cas	64003-54-9;	;hmdb	HMDB06600;	;pmid	17587674	1778981	10683228	17761135	2318868	9426699;	;formula	C37H62N2O29
chebi:5257				Galactose oligosaccharide		163.149	C6H11O5R	Galactose oligosaccharide	OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H](O)[C@H]1O				kegg	C03611;	;formula	C6H11O5R
chebi:57761				pyridoxaminium(1+)		InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+1	[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methanaminium	pyridoxamine	169.20100	Cc1ncc(CO)c(C[NH3+])c1O	NHZMQXZHNVQTQA-UHFFFAOYSA-O	C8H13N2O2	pyridoxaminium cation				formula	C8H13N2O2
chebi:112647				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-2-naphthalenesulfonamide		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC4=CC=CC=C4C=C3)[C@@H](C)CO	InChI=1S/C26H35N5O5S/c1-19-15-30(20(2)17-32)26(33)9-6-12-31-23(14-27-28-31)18-36-25(19)16-29(3)37(34,35)24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13-14,19-20,25,32H,6,9,12,15-18H2,1-3H3/t19-,20-,25+/m0/s1	C26H35N5O5S	529.654	KFMYUMLTCHBBFY-ZYLNGJIFSA-N				lincs	LSM-24057;	;formula	C26H35N5O5S
chebi:61771				beta-(1->3)-galactotriose		beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-beta-D-galactose	InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11-,12-,13-,14+,15+,16-,17+,18+/m1/s1	beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose	(Gal)3	beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp	DBTMGCOVALSLOR-BNXXFJMQSA-N	504.43710	C18H32O16	beta-D-Gal-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O				kegg	G00830;	;pmid	7763824;	;formula	C18H32O16
chebi:67308				ohchinin acetate		COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3OC(C)=O)OC(=O)\\C=C\\c1ccccc1	(2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-3-(acetyloxy)-8-(furan-3-yl)-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-5-yl (2E)-3-phenylprop-2-enoate	C38H44O9	JYFHWXOCTSBEPC-CUNMOGCISA-N	644.75060	InChI=1S/C38H44O9/c1-21-25(24-14-15-43-19-24)16-26-32(21)38(5)27(17-31(41)42-6)37(4)29(47-30(40)13-12-23-10-8-7-9-11-23)18-28(45-22(2)39)36(3)20-44-33(34(36)37)35(38)46-26/h7-15,19,25-29,33-35H,16-18,20H2,1-6H3/b13-12+/t25-,26-,27-,28-,29+,33-,34+,35-,36-,37+,38-/m1/s1		chebi:47622	chebi:36087		pmid	21381696;	;formula	C38H44O9;	;reaxys	6464645
chebi:105606				N-[4-methyl-2-(4-methyl-1-piperazinyl)-6-quinolinyl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C23H24N4O3/c1-15-11-22(27-9-7-26(2)8-10-27)25-19-5-4-17(13-18(15)19)24-23(28)16-3-6-20-21(12-16)30-14-29-20/h3-6,11-13H,7-10,14H2,1-2H3,(H,24,28)	CC1=CC(=NC2=C1C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)N5CCN(CC5)C	C23H24N4O3	AGIAQXNCZZGFLH-UHFFFAOYSA-N	404.463				lincs	LSM-16969;	;formula	C23H24N4O3
chebi:88916				PC(14:1(9Z)/20:3(8Z,11Z,14Z))		PC(34:4)	PC(14:1/20:3)	Lecithin	GPCho(14:1n5/20:3n6)	PC(14:1n5/20:3n6)	1-Myristoleoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphocholine	754.030	GPCho(34:4)	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC aa C34:4	PC(14:1w5/20:3w6)	MGHZJKXUBUUNJR-PCBJBAEXSA-N	InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h13-16,19-20,22-23,40H,6-12,17-18,21,24-39H2,1-5H3/b15-13-,16-14-,20-19-,23-22-/t40-/m1/s1	C42H76NO8P	(2-{[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	1-Myristoleoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(34:4)	GPCho(14:1w5/20:3w6)	Phosphatidylcholine(14:1n5/20:3n6)	Phosphatidylcholine(14:1w5/20:3w6)	Phosphatidylcholine(14:1/20:3)	GPCho(14:1/20:3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07915;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H76NO8P;	;pmid	24023812
chebi:61150				2,3-dihydro-3-oxoanthranilate		InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,6H,8H2,(H,10,11)/p-1	6-amino-5-oxocyclohexa-1,3-diene-1-carboxylate	RVCNGLBZLLWEIQ-UHFFFAOYSA-M	C7H6NO3	NC1C(=O)C=CC=C1C([O-])=O	152.12740		chebi:35974	chebi:35902		formula	C7H6NO3
chebi:65300				phosphatidylcholine 30:3		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	C38H70NO8P	phosphatidylcholine(30:3)	PC(30:3)	GPCho(30:3)	PC 30:3		chebi:57643		formula	C38H70NO8P
chebi:111462				1-(phenylmethyl)-4-quinolinone		InChI=1S/C16H13NO/c18-16-10-11-17(12-13-6-2-1-3-7-13)15-9-5-4-8-14(15)16/h1-11H,12H2	235.281	C16H13NO	C1=CC=C(C=C1)CN2C=CC(=O)C3=CC=CC=C32	KJOJZDHUUHJSOJ-UHFFFAOYSA-N				lincs	LSM-22918;	;formula	C16H13NO
chebi:80671				4-Hydroxydihydrocinnamaldehyde		REEQXZCFSBLNDH-UHFFFAOYSA-N	C9H10O2	3-(p-Hydroxyphenyl)propanal	InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-7,11H,1-2H2	Oc1ccc(CCC=O)cc1	150.17450				kegg	C16706;	;formula	C9H10O2
chebi:78396				4-hydroxy-3-polyprenylbenzoate		0.0	a 4-hydroxy-3-polyprenylbenzoate	(C5H8)nC7H5O3		chebi:22718		metacyc	4-Hydroxy-3-polyprenylbenzoates;	;kegg	C05848;	;knapsack	C00000852;	;formula	(C5H8)nC7H5O3;	;pmid	24337576	17889824
chebi:97391				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(pyridin-2-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=CC=C4F)C(=O)NCC5=CC=CC=N5	InChI=1S/C32H33FN4O3S/c1-32(2,3)41(40)37-20-23-18-27(31(39)35-19-24-11-6-7-15-34-24)36-30(29(23)28(37)14-16-38)22-10-8-9-21(17-22)25-12-4-5-13-26(25)33/h4-13,15,17-18,28,38H,14,16,19-20H2,1-3H3,(H,35,39)/t28-,41-/m0/s1	CHKDYTPBRLZLPJ-VELXTTODSA-N	572.695	C32H33FN4O3S				lincs	LSM-8770;	;formula	C32H33FN4O3S
chebi:77049				(R,R)-pavine		COc1cc2C[C@H]3N[C@H](Cc4cc(OC)c(OC)cc34)c2cc1OC	InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3/t15-,16-/m1/s1	341.40090	C20H23NO4	SRSPZLZVGPJHJH-HZPDHXFCSA-N	(5R,11R)-2,3,8,9-tetramethoxy-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene		chebi:77051		formula	C20H23NO4
chebi:70886				N-(2-hydroxyoctadecatetraenoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine		C40H73N2O7P	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O		chebi:70775		formula	C40H73N2O7P
chebi:4792				enflurane		JPGQOUSTVILISH-UHFFFAOYSA-N	Alyrane	Methylflurether	Efrane	C3H2ClF5O	2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane	FC(F)OC(F)(F)C(F)Cl	2-chloro-1,1,2-trifluoroethyl difluoromethyl ether	InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H	184.49210	Ethrane	Enflurane		chebi:25698		wikipedia	Enflurane;	;beilstein	1903921;	;kegg	D00543	C07516;	;hmdb	HMDB14373;	;formula	C3H2ClF5O;	;drugbank	DB00228;	;cas	13838-16-9;	;patent	US5783199	AU2014277860;	;pmid	23934553	7457058	25386744;	;reaxys	1903921
chebi:107666				N-(2-aminoethyl)-5-chloro-1-naphthalenesulfonamide		C1=CC2=C(C=CC=C2Cl)C(=C1)S(=O)(=O)NCCN	C12H13ClN2O2S	284.763	ACIMRXKJKQGBGL-UHFFFAOYSA-N	InChI=1S/C12H13ClN2O2S/c13-11-5-1-4-10-9(11)3-2-6-12(10)18(16,17)15-8-7-14/h1-6,15H,7-8,14H2				lincs	LSM-19045;	;formula	C12H13ClN2O2S
chebi:94946				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		619.815	C32H49N3O7S	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	ZZWVGKUDLRNMBI-XDAUYTPDSA-N	InChI=1S/C32H49N3O7S/c1-7-17-34(5)21-31-23(2)20-35(24(3)22-36)32(37)29-19-26(11-16-30(29)42-25(4)10-8-9-18-41-31)33-43(38,39)28-14-12-27(40-6)13-15-28/h11-16,19,23-25,31,33,36H,7-10,17-18,20-22H2,1-6H3/t23-,24+,25-,31-/m1/s1		chebi:24995		lincs	LSM-6165;	;formula	C32H49N3O7S
chebi:28709		chebi:23944	chebi:4831		eriocitrin		Eriodictioside	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	596.53398	(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	OMQADRGFMLGFJF-MNPJBKLOSA-N	Eriocitrin	InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1	Eriodictyol 7-O-rutinoside	C27H32O15		chebi:48024	chebi:38739	chebi:72730		beilstein	1304401;	;kegg	C09732;	;formula	C27H32O15;	;lipid_maps_instance	LMPK12140366;	;agr	IND43874123;	;cas	13463-28-0;	;reaxys	7846058;	;knapsack	C00008295;	;pmid	9688172	15315375	17690486	12551749
chebi:125754				1-[(1S)-1'-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-2-(4-morpholinyl)ethanone		InChI=1S/C29H42N4O4/c1-36-22-6-7-23-24(16-22)30-28-25(19-34)33(26(35)18-32-12-14-37-15-13-32)20-29(27(23)28)8-10-31(11-9-29)17-21-4-2-3-5-21/h6-7,16,21,25,30,34H,2-5,8-15,17-20H2,1H3/t25-/m1/s1	C29H42N4O4	NEXKXEQOOLRNQD-RUZDIDTESA-N	510.669	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)CC5CCCC5)C(=O)CN6CCOCC6)CO				lincs	LSM-37323;	;formula	C29H42N4O4
chebi:116365				4-[(2-methoxyphenyl)-methylsulfamoyl]benzoic acid [2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl] ester		InChI=1S/C21H21N3O7S/c1-14-12-19(23-31-14)22-20(25)13-30-21(26)15-8-10-16(11-9-15)32(27,28)24(2)17-6-4-5-7-18(17)29-3/h4-12H,13H2,1-3H3,(H,22,23,25)	C21H21N3O7S	459.474	SPLZGKQPZZHDPJ-UHFFFAOYSA-N	CC1=CC(=NO1)NC(=O)COC(=O)C2=CC=C(C=C2)S(=O)(=O)N(C)C3=CC=CC=C3OC		chebi:36054		lincs	LSM-27819;	;formula	C21H21N3O7S
chebi:94694				LSM-5735		InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44-/m0/s1	QJJXYPPXXYFBGM-WEHHIERPSA-N	C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](C=C(C1)C)CC=C)O)C)C(=C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)O)C)OC)OC	804.020	C44H69NO12		chebi:24995	chebi:25106		lincs	LSM-5735;	;formula	C44H69NO12
chebi:83720				(R)-climbazole		OWEGWHBOCFMBLP-CQSZACIVSA-N	C15H17ClN2O2	CC(C)(C)C(=O)[C@@H](Oc1ccc(Cl)cc1)n1ccnc1	InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3/t14-/m1/s1	292.76100	(1R)-1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one		chebi:83719		formula	C15H17ClN2O2
chebi:132010				O-(3-hydroxyicosadienoyl)carnitine		O-(3-hydroxyeicosadienoyl)carnitine	C(C(CC([O-])=O)OC(=O)*)[N+](C)(C)C	C8H14NO4R	188.201		chebi:17387		formula	C8H14NO4R
chebi:48637				(3'->5')-dinucleotide		(3'->5')-dinucleotides	3'-5' dinucleotides	3'-5' dinucleotide		chebi:47885		
chebi:75231				12-oxo-ETE(1-)		GURBRQGDZZKITB-VXBMJZGYSA-M	C20H29O3	317.44250	CCCCC\\C=C/CC(=O)\\C=C\\C=C/C\\C=C/CCCC([O-])=O	(5Z,8Z,10E,14Z)-12-oxoicosa-5,8,10,14-tetraenoate	InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+		chebi:76567	chebi:131859	chebi:59836	chebi:57560		formula	C20H29O3
chebi:30861				methylmalonate(1-)		2-carboxypropanoate	InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-1	CC(C(O)=O)C([O-])=O	C4H5O4	117.08010	ZIYVHBGGAOATLY-UHFFFAOYSA-M		chebi:35695		beilstein	5499681;	;gmelin	142213;	;reaxys	5499681;	;formula	C4H5O4
chebi:117191				3-[3-(4-fluorophenyl)-2,5,7-trimethyl-6-pyrazolo[1,5-a]pyrimidinyl]-N-(2-methoxyphenyl)propanamide		CC1=C(C(=NC2=C(C(=NN12)C)C3=CC=C(C=C3)F)C)CCC(=O)NC4=CC=CC=C4OC	432.491	InChI=1S/C25H25FN4O2/c1-15-20(13-14-23(31)28-21-7-5-6-8-22(21)32-4)17(3)30-25(27-15)24(16(2)29-30)18-9-11-19(26)12-10-18/h5-12H,13-14H2,1-4H3,(H,28,31)	C25H25FN4O2	OGJGONTTYUENKH-UHFFFAOYSA-N				lincs	LSM-28640;	;formula	C25H25FN4O2
chebi:77341				alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN-(1->3)-beta-D-QuipNAc-(1->2)-beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN		2-acetamido-2-deoxy-alpha-D-galactopyranuronamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranuronamidyl(1->3)-2-acetamido-2-deoxy-beta-D-quinovopyranosyl-(1->2)-4-deoxy-4-formamido-beta-D-quinovopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranuronamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranuronamide	1243.14010	C47H74N10O29	DXQOGEIVFDCRAC-FQUAVLLASA-N	InChI=1S/C47H74N10O29/c1-9-16(52-8-58)24(66)34(47(76-9)82-32-27(69)20(56-14(6)62)45(86-37(32)41(51)74)80-30-25(67)17(53-11(3)59)42(75)78-35(30)39(49)72)84-46-21(57-15(7)63)29(22(64)10(2)77-46)79-44-19(55-13(5)61)26(68)31(36(85-44)40(50)73)81-43-18(54-12(4)60)23(65)28(70)33(83-43)38(48)71/h8-10,16-37,42-47,64-70,75H,1-7H3,(H2,48,71)(H2,49,72)(H2,50,73)(H2,51,74)(H,52,58)(H,53,59)(H,54,60)(H,55,61)(H,56,62)(H,57,63)/t9-,10-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28-,29-,30-,31-,32-,33+,34-,35+,36+,37+,42+,43+,44+,45+,46+,47+/m1/s1	2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl(1->3)-2-acetamido-2-deoxy-beta-D-quinovosyl-(1->2)-4-deoxy-4-formamido-beta-D-quinovosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamide	C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](NC=O)[C@@H](C)O[C@H]2O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O)O[C@@H]3C(N)=O)O[C@@H]2C(N)=O)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(C)=O)C(N)=O)[C@H](O)[C@H]2NC(C)=O)C(N)=O)[C@@H]1O	alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->2)-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN				pmid	24351753;	;formula	C47H74N10O29
chebi:72941				cardiolipin 86:22(2-)		C95H140O17P2	CL 86:22	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	1616.0654		chebi:62237		pmid	18373617	18703489;	;formula	C95H140O17P2
chebi:81769				Indanofan		InChI=1S/C20H17ClO3/c1-2-19(17(22)15-8-3-4-9-16(15)18(19)23)11-20(12-24-20)13-6-5-7-14(21)10-13/h3-10H,2,11-12H2,1H3	340.80000	C20H17ClO3	CCC1(CC2(CO2)c2cccc(Cl)c2)C(=O)c2ccccc2C1=O	PMAAYIYCDXGUAP-UHFFFAOYSA-N		chebi:24789		cas	133220-30-1;	;kegg	C18470;	;formula	C20H17ClO3
chebi:98702				N-[(5S,6S,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H34FN3O4/c1-17-13-30(14-20-8-6-7-9-23(20)27)18(2)16-34-24-12-21(28-19(3)31)10-11-22(24)26(32)29(4)15-25(17)33-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)/t17-,18+,25+/m0/s1	471.565	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3F	BEBQDKOSRNKXPA-YYULODDRSA-N	C26H34FN3O4		chebi:24995		lincs	LSM-10081;	;formula	C26H34FN3O4
chebi:90494				N-(11Z-icosenoyl)-sphingosine-1-phosphocholine		(2S,3R,4E)-3-hydroxy-2-{[(11Z)-icos-11-enoyl]amino}octadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	C43H85N2O6P	N-(11Z-eicosenoyl)-sphing-4-enine-1-phosphocholine	SM(d18:1/20:1)	SM d18:1/20:1	757.120	MDRFMTLYKHBJTF-NQYLGBTJSA-N	C(CCCCCCCCCC)CC\\C=C\\[C@@H](O)[C@@H](NC(CCCCCCCCC/C=C\\CCCCCCCC)=O)COP(=O)([O-])OCC[N+](C)(C)C	N-(11Z-eicosenoyl)-sphingosine-1-phosphocholine	InChI=1S/C43H85N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,34,36,41-42,46H,6-19,22-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b21-20-,36-34+/t41-,42+/m0/s1	N-(11Z-icosenoyl)-sphing-4-enine-1-phosphocholine		chebi:72524	chebi:17636		formula	C43H85N2O6P;	;lipid_maps_instance	LMSP03010059
chebi:117590				2-[(3R,6aS,8S,10aS)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-thiazolyl)acetamide		InChI=1S/C21H25F2N3O4S/c22-14-5-13(6-15(23)7-14)9-26-10-16(27)11-29-12-19-18(26)2-1-17(30-19)8-20(28)25-21-24-3-4-31-21/h3-7,16-19,27H,1-2,8-12H2,(H,24,25,28)/t16-,17+,18+,19-/m1/s1	453.505	HLMLEGKKEQKEEG-YDZRNGNQSA-N	C21H25F2N3O4S	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC(=CC(=C3)F)F)O)O[C@@H]1CC(=O)NC4=NC=CS4				lincs	LSM-29039;	;formula	C21H25F2N3O4S
chebi:107425				2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methylamino]-5-ethyl-3-thiophenecarboxylic acid ethyl ester		CCC1=CC(=C(S1)NC=C2C(=O)NC(=S)NC2=O)C(=O)OCC	C14H15N3O4S2	MRAINDNXXUSXSU-UHFFFAOYSA-N	353.419	InChI=1S/C14H15N3O4S2/c1-3-7-5-8(13(20)21-4-2)12(23-7)15-6-9-10(18)16-14(22)17-11(9)19/h5-6,15H,3-4H2,1-2H3,(H2,16,17,18,19,22)				lincs	LSM-18779;	;formula	C14H15N3O4S2
chebi:37501				anthrarufin		240.21092	JPICKYUTICNNNJ-UHFFFAOYSA-N	1,5-Dihydroxyanthrachinon	1,5-dihydroxyanthracene-9,10-dione	Az-U	anthrarufin	1,5-dihydroxyanthraquinone	InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H	C14H8O4	1,5-dihydroxy-9,10-anthraquinone	Oc1cccc2C(=O)c3c(O)cccc3C(=O)c12	1,5-dihydroxy-9,10-anthracenedione		chebi:37484		cas	117-12-4;	;gmelin	144152;	;formula	C14H8O4;	;beilstein	1881718;	;pmid	14500876	18728697	17971722	4981702	3267459	20541965;	;reaxys	1881718
chebi:113031				2-cyano-N-(1,1-dioxo-3-thiolanyl)-3-[2-(2-fluorophenoxy)-4-oxo-3-pyrido[1,2-a]pyrimidinyl]-2-propenamide		BSFQJKYETXNHQK-UHFFFAOYSA-N	C1CS(=O)(=O)CC1NC(=O)C(=CC2=C(N=C3C=CC=CN3C2=O)OC4=CC=CC=C4F)C#N	C22H17FN4O5S	468.460	InChI=1S/C22H17FN4O5S/c23-17-5-1-2-6-18(17)32-21-16(22(29)27-9-4-3-7-19(27)26-21)11-14(12-24)20(28)25-15-8-10-33(30,31)13-15/h1-7,9,11,15H,8,10,13H2,(H,25,28)		chebi:35618		lincs	LSM-24441;	;formula	C22H17FN4O5S
chebi:108177				1-(4-chlorophenyl)-3-(2-ethoxyphenyl)urea		290.745	OBLVETBTEXMBBF-UHFFFAOYSA-N	C15H15ClN2O2	CCOC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)Cl	InChI=1S/C15H15ClN2O2/c1-2-20-14-6-4-3-5-13(14)18-15(19)17-12-9-7-11(16)8-10-12/h3-10H,2H2,1H3,(H2,17,18,19)				lincs	LSM-19554;	;formula	C15H15ClN2O2
chebi:109824				N-(3,4-difluorophenyl)-2-[N-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-ethoxyanilino]acetamide		InChI=1S/C21H21F2N3O5S/c1-4-30-17-8-6-16(7-9-17)26(32(28,29)21-13(2)25-31-14(21)3)12-20(27)24-15-5-10-18(22)19(23)11-15/h5-11H,4,12H2,1-3H3,(H,24,27)	C21H21F2N3O5S	XBKVDFVQUCOXRE-UHFFFAOYSA-N	465.472	CCOC1=CC=C(C=C1)N(CC(=O)NC2=CC(=C(C=C2)F)F)S(=O)(=O)C3=C(ON=C3C)C		chebi:35358		lincs	LSM-21252;	;formula	C21H21F2N3O5S
chebi:96242				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzamide		443.540	C23H33N5O4	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3=CC=CC=C3)N=N2)[C@H](C)CO	InChI=1S/C23H33N5O4/c1-17-12-28(18(2)15-29)22(30)10-7-11-27-13-20(24-25-27)16-32-21(17)14-26(3)23(31)19-8-5-4-6-9-19/h4-6,8-9,13,17-18,21,29H,7,10-12,14-16H2,1-3H3/t17-,18-,21-/m1/s1	KNHKBBCFGVHHOP-DBXWQHBBSA-N		chebi:24995		lincs	LSM-7621;	;formula	C23H33N5O4
chebi:69290				sodium(E)-((1R,4aS,4bS,8aS,10aS)-1-(2-((2S,5R)-2,5-dimethoxy-2,5-dihydrofuran-3-yl)ethyl)-4b,8,8,10a-tetramethyldecahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate		KATFIEDZWYBENH-IBBDOYIQSA-M	C27H43NaO7S	[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=C[C@H](OC)O[C@@H]4OC)\\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\\OS([O-])(=O)=O	InChI=1S/C27H44O7S.Na/c1-25(2)13-7-14-27(4)21(25)12-15-26(3)20(10-8-18-16-23(31-5)34-24(18)32-6)19(9-11-22(26)27)17-33-35(28,29)30;/h16-17,20-24H,7-15H2,1-6H3,(H,28,29,30);/q;+1/p-1/b19-17+;/t20-,21-,22-,23+,24-,26+,27-;/m0./s1	534.68100				pmid	21827183;	;formula	C27H43NaO7S
chebi:146				(15:1)-Cardanol		YLKVIMNNMLKUGJ-FPLPWBNLSA-N	302.495	InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3/b8-7-	(15:1)-Cardanol	CCCCCC\\C=C/CCCCCCCc1cccc(O)c1	C21H34O				cas	501-26-8;	;kegg	C10785;	;knapsack	C00002643;	;formula	C21H34O
chebi:113248				N-(5-nitro-2-pyridinyl)cyclopropanecarboxamide		C9H9N3O3	PXQMSCKKVCXUKO-UHFFFAOYSA-N	C1CC1C(=O)NC2=NC=C(C=C2)[N+](=O)[O-]	InChI=1S/C9H9N3O3/c13-9(6-1-2-6)11-8-4-3-7(5-10-8)12(14)15/h3-6H,1-2H2,(H,10,11,13)	207.186				lincs	LSM-24659;	;formula	C9H9N3O3
chebi:96802				3-fluoro-N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		KYGBGAWZQIYPEA-WWMYMODYSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)[C@@H](C)CO	C22H32FN5O5S	497.585	InChI=1S/C22H32FN5O5S/c1-16-12-27(17(2)14-29)22(30)8-5-9-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-7-4-6-18(23)10-20/h4,6-7,10-11,16-17,21,29H,5,8-9,12-15H2,1-3H3/t16-,17+,21+/m1/s1		chebi:24995		lincs	LSM-8181;	;formula	C22H32FN5O5S
chebi:102848				LSM-14194		InChI=1S/C20H19N3O2/c1-2-4-14-6-8-15(9-7-14)19-17(11-21)23(18(19)13-24)20(25)16-5-3-10-22-12-16/h2-10,12,17-19,24H,13H2,1H3/t17-,18+,19+/m1/s1	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2C#N)C(=O)C3=CN=CC=C3)CO	SONVGTXFTWWDQR-QYZOEREBSA-N	333.385	C20H19N3O2				lincs	LSM-14194;	;formula	C20H19N3O2
chebi:91476				(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one		InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16?,17?,18?,19-,20-/m0/s1	C[C@]12CCC3C(C1CC[C@]2(C#C)O)CCC4=C3CCC(=O)C4	298.420	ICTXHFFSOAJUMG-OQPPHWFISA-N	C20H26O2		chebi:35789		lincs	LSM-1237;	;formula	C20H26O2
chebi:114076				(2R)-2-[(4S,5R)-8-(2-methoxyphenyl)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		XVNXZMOLFFKQAU-ISCCLHIJSA-N	532.694	InChI=1S/C28H40N2O6S/c1-20-16-30(21(2)19-31)37(32,33)28-10-9-23(24-7-5-6-8-25(24)34-4)15-26(28)36-27(20)18-29(3)17-22-11-13-35-14-12-22/h5-10,15,20-22,27,31H,11-14,16-19H2,1-4H3/t20-,21+,27-/m0/s1	C28H40N2O6S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)CC4CCOCC4)[C@H](C)CO		chebi:51683		lincs	LSM-25508;	;formula	C28H40N2O6S
chebi:107328				1-butyl-2-[2-furanyl(oxo)methyl]imino-10-methyl-5-oxo-3-dipyrido[3,4-c:1',2'-f]pyrimidinecarboxylic acid ethyl ester		C24H24N4O5	InChI=1S/C24H24N4O5/c1-4-6-11-27-20-16(23(30)28-12-7-9-15(3)19(28)25-20)14-17(24(31)32-5-2)21(27)26-22(29)18-10-8-13-33-18/h7-10,12-14H,4-6,11H2,1-3H3	HVAKRZXYPOCFJG-UHFFFAOYSA-N	448.472	CCCCN1C2=C(C=C(C1=NC(=O)C3=CC=CO3)C(=O)OCC)C(=O)N4C=CC=C(C4=N2)C				lincs	LSM-18682;	;formula	C24H24N4O5
chebi:87088				35-amino-3-methylbacteriohopane-31,32,33,34-tetrol		575.90560	C36H65NO4	C[C@H](C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CN)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](C)C(C)(C)[C@@H]3CC[C@@]12C	LXCCETYVLGBVIO-SWYNUEEWSA-N	3-methylaminobacteriohopanetetrol	(2S,3S,4R,5R,7R)-1-amino-7-[(3R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl]octane-2,3,4,5-tetrol	InChI=1S/C36H65NO4/c1-21(19-25(38)30(40)31(41)26(39)20-37)23-12-16-33(5)24(23)13-17-35(7)28(33)9-10-29-34(6)15-11-22(2)32(3,4)27(34)14-18-36(29,35)8/h21-31,38-41H,9-20,37H2,1-8H3/t21-,22+,23-,24+,25-,26+,27+,28-,29-,30-,31+,33+,34+,35-,36-/m1/s1				pmid	22826256;	;formula	C36H65NO4
chebi:66434				schizolaenone B		CC(C)=CCC\\C(C)=C\\Cc1cc(cc(O)c1O)[C@@H]1CC(=O)c2c(O1)cc(O)c(CC=C(C)C)c2O	C30H36O6	LFIGQOMCYZOIQK-XBPZWBIKSA-N	InChI=1S/C30H36O6/c1-17(2)7-6-8-19(5)10-11-20-13-21(14-25(33)29(20)34)26-16-24(32)28-27(36-26)15-23(31)22(30(28)35)12-9-18(3)4/h7,9-10,13-15,26,31,33-35H,6,8,11-12,16H2,1-5H3/b19-10+/t26-/m0/s1	(2S)-2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one	(2S)-5,7,3',4'-tetrahydroxy-6-(3-methyl-but-2-enyl)-3'-(geranyl)flavanone	492.60320		chebi:38742		reaxys	11068914;	;formula	C30H36O6;	;pmid	15787448
chebi:39385				novaluron		InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)	FC(OC(F)(F)F)C(F)(F)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl	NJPPVKZQTLUDBO-UHFFFAOYSA-N	C17H9ClF8N2O4	492.70437	N-({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide	Rimon	N-[({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}amino)carbonyl]-2,6-difluorobenzamide	Novaluron		chebi:35618		wikipedia	Novaluron;	;pesticides	novaluron;	;kegg	C18875;	;formula	C17H9ClF8N2O4;	;cas	116714-46-6;	;beilstein	5465888;	;reaxys	5465888
chebi:71420				phenazopyridine(1+)		214.24650	[H+].Nc1ccc(\\N=N\\c2ccccc2)c(N)n1	C11H12N5	QPFYXYFORQJZEC-FOCLMDBBSA-O	phenazopyridine cation	InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/p+1/b16-15+				formula	C11H12N5
chebi:81991				Ethyl 3-(N-butylacetamido)propionate		CCCCN(CCC(=O)OCC)C(C)=O	C11H21NO3	InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3	Ethyl butylacetylaminopropionate	215.28930	VZRKEAFHFMSHCD-UHFFFAOYSA-N		chebi:37622		cas	52304-36-6;	;kegg	C18830;	;formula	C11H21NO3
chebi:9577				(-)-alpha-thujone		Thujon	(1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one	(-)-3-thujanone	alpha-thujone	152.23344	[1S-(1alpha,4alpha,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one	USMNOWBWPHYOEA-MRTMQBJTSA-N	l-thujone	C10H16O	(1S,4R,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one	[H][C@]12C[C@]1(CC(=O)[C@@H]2C)C(C)C	(1S,4R,5R)-(-)-3-thujanone	(1S,4R,5R)-thujan-3-one	Thujone	InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1		chebi:50042		cas	546-80-5;	;kegg	C09906;	;formula	C10H16O;	;lipid_maps_instance	LMPR0102120019;	;beilstein	4660369;	;reaxys	4660369;	;pmid	17260254	24486357;	;knapsack	C00003064	C00000804;	;metacyc	CPD-14067
chebi:88271				letosteine		IKOCLISPVJZJEA-UHFFFAOYSA-N	letosteina	C10H17NO4S2	2-(2-((Carboxymethyl)thio)ethyl)-4-thiazolidinecarboxylic acid 2-ethyl ester	S1C(NC(C1)C(=O)O)CCSCC(OCC)=O	letosteine	279.379	letosteinum	2-{2-[(2-ethoxy-2-oxoethyl)sulfanyl]ethyl}-1,3-thiazolidine-4-carboxylic acid	InChI=1S/C10H17NO4S2/c1-2-15-9(12)6-16-4-3-8-11-7(5-17-8)10(13)14/h7-8,11H,2-6H2,1H3,(H,13,14)		chebi:36244	chebi:22327	chebi:48875		wikipedia	Letosteine;	;kegg	D07380;	;formula	C10H17NO4S2;	;drugbank	DB08939;	;cas	53943-88-7;	;patent	US6987120;	;reaxys	999728;	;pmid	2907465	16291073	3516537	2693929	11861232	6345052	1820888	25985582	21840272	6675560	3516541	529981	6679254	3781704	7550053	216094
chebi:115807				N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C	C26H35N3O4	NQRVDZOPZOORAV-IMWIBFENSA-N	453.575	InChI=1S/C26H35N3O4/c1-18-15-28(3)19(2)17-33-23-12-11-21(27-25(30)13-20-9-7-6-8-10-20)14-22(23)26(31)29(4)16-24(18)32-5/h6-12,14,18-19,24H,13,15-17H2,1-5H3,(H,27,30)/t18-,19+,24+/m1/s1		chebi:24995		lincs	LSM-27264;	;formula	C26H35N3O4
chebi:130685				(8R,9S,10S)-9-[4-(1-cyclopentenyl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		C28H35N3O3	461.597	COC1=CC=C(C=C1)NC(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C5=CCCC5	MIUSDJBPCCVFPT-VJGNERBWSA-N	InChI=1S/C28H35N3O3/c1-34-24-14-12-23(13-15-24)29-28(33)30-16-4-5-17-31-25(18-30)27(26(31)19-32)22-10-8-21(9-11-22)20-6-2-3-7-20/h6,8-15,25-27,32H,2-5,7,16-19H2,1H3,(H,29,33)/t25-,26+,27-/m0/s1				lincs	LSM-42234;	;formula	C28H35N3O3
chebi:96833				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methyl-1-piperazinyl)benzamide		InChI=1S/C28H43N7O4/c1-21-17-34(22(2)19-36)27(37)6-5-11-35-25(16-29-30-35)20-39-26(21)18-32(4)28(38)23-7-9-24(10-8-23)33-14-12-31(3)13-15-33/h7-10,16,21-22,26,36H,5-6,11-15,17-20H2,1-4H3/t21-,22+,26-/m1/s1	MSGDIDWYZNYHQU-TVZXLZGTSA-N	C28H43N7O4	541.687	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)N4CCN(CC4)C)[C@@H](C)CO		chebi:24995		lincs	LSM-8212;	;formula	C28H43N7O4
chebi:129485				1-[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		RCIJUMNSSGEJFF-FVJLSDCUSA-N	434.573	InChI=1S/C23H38N4O4/c1-15(2)24-23(30)26(7)13-21-16(3)12-27(17(4)14-28)22(29)11-18-10-19(25(5)6)8-9-20(18)31-21/h8-10,15-17,21,28H,11-14H2,1-7H3,(H,24,30)/t16-,17+,21-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	C23H38N4O4		chebi:23665		lincs	LSM-41036;	;formula	C23H38N4O4
chebi:130780				(6S,7S,8S)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C23H23N3O4/c1-30-12-2-3-16-4-6-17(7-5-16)22-19-13-25(14-21(28)26(19)20(22)15-27)23(29)18-8-10-24-11-9-18/h4-11,19-20,22,27H,12-15H2,1H3/t19-,20-,22+/m1/s1	COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4	DUFLBGPFMCCCEO-SJBKTWHCSA-N	405.447	C23H23N3O4				lincs	LSM-42329;	;formula	C23H23N3O4
chebi:37571				allarate(2-)		InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3-,4+	C6H8O8	allarate	DSLZVSRJTYRBFB-GNSDDBTRSA-L	208.12400	O[C@@H]([C@@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O		chebi:48915		formula	C6H8O8
chebi:76116				(2R,3R)-trans-fertaric acid		XIWXUSFCUBAMFH-WEPHUFDCSA-N	InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21)/b5-3+/t11-,12-/m1/s1	COc1cc(\\C=C\\C(=O)O[C@H]([C@@H](O)C(O)=O)C(O)=O)ccc1O	C14H14O9	(2R,3R)-2-hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid	326.25560	trans-fertaric acid		chebi:91032		reaxys	22563905;	;formula	C14H14O9
chebi:82934				beta-D-glucosyl-(1<->1')-N-acyl-(4E,8E)-9-methylsphinga-4,8-dienine		CCCCCCCCC\\C(C)=C\\CC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	C26H46NO8R	N-acyl-beta-D-glucosyl-(1<->1')-(4E,8E)-9-methyl-sphinga-4,8-dienine		chebi:83264		pmid	10353841	12827281;	;formula	C26H46NO8R
chebi:63496				digoxigenin monodigitoxoside		Digoxigenin-mono(digitoxoside)	JFSXBMIFXZFKHD-ZDDLGXCGSA-N	[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1	InChI=1S/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-6-8-27(2)17(11-18)4-5-20-21(27)12-23(31)28(3)19(7-9-29(20,28)34)16-10-24(32)35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3/t15-,17-,18+,19-,20-,21+,22+,23-,25+,26-,27+,28+,29+/m1/s1	Digoxigeninmonodigitoxoside	C29H44O8	3beta-(beta-D-ribo-2,6-dideoxy-hexopyranosyloxy)-12beta,14-dihydroxy-5beta,14beta-card-20(22)-enolide	(3beta,5beta,12beta)-3-[(2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxycard-20(22)-enolide	520.65490	monodigitoxosyldigoxigenin		chebi:38092		cas	5352-63-6;	;reaxys	68482;	;formula	C29H44O8;	;pmid	4777701	3745397	6380268	596321	1778535	7739045	7373535
chebi:29572				demethyllactenocin		InChI=1S/C37H61NO14/c1-9-27-24(17-48-36-34(47)33(46)31(44)22(6)49-36)14-18(2)10-11-25(40)19(3)15-23(12-13-39)35(20(4)26(41)16-28(42)51-27)52-37-32(45)29(38(7)8)30(43)21(5)50-37/h10-11,13-14,19-24,26-27,29-37,41,43-47H,9,12,15-17H2,1-8H3/b11-10+,18-14+/t19-,20+,21-,22-,23+,24-,26-,27-,29+,30-,31-,32-,33-,34-,35-,36-,37+/m1/s1	C37H61NO14	Demethyllactenocin	QZCOVMJUGCBXHV-AVCFMDPFSA-N	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(\\C)=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O	[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-beta-D-allopyranoside	743.87850		chebi:25105	chebi:17478	chebi:51689		kegg	C12003;	;pmid	3170602;	;formula	C37H61NO14;	;metacyc	CPD-15943
chebi:69845				(1R,2R,4aS,5R,8aR)-2-isopropyl-4a-methyl-8-methylenedecahydronaphthalene-1,5-diol		WKKJGHCXVKEJNU-UXXRCYHCSA-N	238.36570	InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12-,13+,14-,15-/m1/s1	C15H26O2	[H][C@]12[C@H](O)[C@H](CC[C@]1(C)[C@H](O)CCC2=C)C(C)C				pmid	21561060;	;formula	C15H26O2
chebi:26756				stercobilin		stercobilin	594.74170	8,12-bis(2-carboxyethyl)-3,18-diethyl-2,3,17,18-tetrahydro-2,7,13,17-tetramethylbilene-b-1,19(4H,16H)-dione	DEEUSUJLZQQESV-UHFFFAOYSA-N	3,18-diethyl-2,7,13,17-tetramethyl-1,19-dioxo-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-21H-biline-8,12-dipropanoic acid	InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)	C33H46N4O6	[H]C(=C1N=C(CC2NC(=O)C(CC)C2C)C(C)=C1CCC(O)=O)c1[nH]c(CC2NC(=O)C(C)C2CC)c(C)c1CCC(O)=O	stercobilin IXalpha				beilstein	635511;	;formula	C33H46N4O6
chebi:86839				lignin cw compound-3025		InChI=1S/C20H26O5/c1-4-5-14-7-9-18(20(11-14)24-3)25-16(13-21)10-15-6-8-17(22)19(12-15)23-2/h6-9,11-12,16,21-22H,4-5,10,13H2,1-3H3	KGZQZPVYVDLTPL-UHFFFAOYSA-N	C20H26O5	346.178023932	CCCC=1C=CC(=C(C1)OC)OC(CC=2C=CC(=C(C2)OC)O)CO				formula	C20H26O5
chebi:91353				2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide		InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)	C1CC1CONC(=O)C2=C(C(=C(C=C2)F)F)NC3=C(C=C(C=C3)I)Cl	478.660	GFMMXOIFOQCCGU-UHFFFAOYSA-N	C17H14ClF2IN2O2		chebi:22495		lincs	LSM-1048;	;formula	C17H14ClF2IN2O2
chebi:76639				20-HEPE(1-)		OCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O	C20H29O3	InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12-13,15,21H,2,5,8,11,14,16-19H2,(H,22,23)/p-1/b3-1-,6-4-,9-7-,12-10-,15-13-	317.44250	20-hydroxy-(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate	20-hydroxy-(5Z,8Z,11Z,14Z,17Z)-icosapentaenoate	(5Z,8Z,11Z,14Z,17Z)-20-hydroxyicosapentaenoate	(5Z,8Z,11Z,14Z,17Z)-20-hydroxyeicosapentaenoate	20-OH-C20:5(omega-3) (1-)	PPMOWWAALQWWLJ-NUKMUHRASA-M	(5Z,8Z,11Z,14Z,17Z)-20-hydroxyicosa-5,8,11,14,17-pentaenoate		chebi:76567	chebi:76307	chebi:57560	chebi:131874		formula	C20H29O3
chebi:30079				gold tribromide		436.67855	gold(3+) bromide	gold(III) bromide	InChI=1S/Au.3BrH/h;3*1H/q+3;;;/p-3	[AuBr3]	Br[Au](Br)Br	AuBr3	OVWPJGBVJCTEBJ-UHFFFAOYSA-K	gold tribromide				gmelin	164245;	;molbase	860;	;formula	AuBr3
chebi:122269				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		C1CC1C(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3	InChI=1S/C15H19N3O4S/c19-8-12-11(17-14(21)9-1-2-9)4-3-10(22-12)7-13(20)18-15-16-5-6-23-15/h3-6,9-12,19H,1-2,7-8H2,(H,17,21)(H,16,18,20)/t10-,11+,12+/m0/s1	RVRNWRREFDZYAW-QJPTWQEYSA-N	C15H19N3O4S	337.396				lincs	LSM-33712;	;formula	C15H19N3O4S
chebi:98982				N-[(2S,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-methylbenzenesulfonamide		C24H30N2O5S	458.572	YSHLOQAWMNLOEI-AKIFATBCSA-N	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3	InChI=1S/C24H30N2O5S/c1-17-6-9-21(10-7-17)32(29,30)25-22-11-8-20(31-23(22)16-27)14-24(28)26-13-12-18-4-2-3-5-19(18)15-26/h2-7,9-10,20,22-23,25,27H,8,11-16H2,1H3/t20-,22+,23-/m1/s1				lincs	LSM-10361;	;formula	C24H30N2O5S
chebi:113455				sodium benzoate		InChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1	WXMKPNITSTVMEF-UHFFFAOYSA-M	Benzoic acid, sodium salt	sodium benzoate	E211	C7H5NaO2	144.103	Sodium benzoate	C(C=1C=CC=CC1)([O-])=O.[Na+]				wikipedia	Sodium_benzoate;	;kegg	D02277;	;formula	C7H5NaO2;	;cas	532-32-1;	;pmid	27000017	25377186	26875563	26951541	26706697	26749113	26870932	26585641	25582668	26989415	26907495;	;reaxys	1100243
chebi:124830				N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		544.684	InChI=1S/C29H44N4O6/c1-19-16-33(20(2)18-34)28(36)23-10-7-11-24(31-27(35)21-12-14-38-15-13-21)26(23)39-25(19)17-32(3)29(37)30-22-8-5-4-6-9-22/h7,10-11,19-22,25,34H,4-6,8-9,12-18H2,1-3H3,(H,30,37)(H,31,35)/t19-,20-,25+/m1/s1	C29H44N4O6	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	YTYKLMHRHBYYNG-FHAGJXEFSA-N				lincs	LSM-36272;	;formula	C29H44N4O6
chebi:37819				cyclododecyne		BYDOJAHKOHCERE-UHFFFAOYSA-N	C12H20	cyclododecyne	164.28720	InChI=1S/C12H20/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-10H2	C1CCCCCC#CCCCC1		chebi:33648		cas	1129-90-4;	;beilstein	1850994;	;formula	C12H20
chebi:120786				N-(3-methoxyphenyl)-3-(4-nitrophenyl)-2-propenamide		COC1=CC=CC(=C1)NC(=O)C=CC2=CC=C(C=C2)[N+](=O)[O-]	C16H14N2O4	InChI=1S/C16H14N2O4/c1-22-15-4-2-3-13(11-15)17-16(19)10-7-12-5-8-14(9-6-12)18(20)21/h2-11H,1H3,(H,17,19)	298.294	GCUQCANQGRIXCD-UHFFFAOYSA-N		chebi:23247		lincs	LSM-32228;	;formula	C16H14N2O4
chebi:1712				3alpha-hydroxy-5beta-pregnan-20-one		(3alpha,5beta)-3-hydroxypregnan-20-one	3alpha-Hydroxy-5beta-pregnane-20-one	AURFZBICLPNKBZ-YZRLXODZSA-N	eltanolona	pregnanolone	pregnan-3alpha-ol-20-one	C21H34O2	InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1	eltanolone	3alpha-hydroxy-5beta-pregnan-20-one	318.49350	[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2	eltanolonum		chebi:50171	chebi:36835		wikipedia	Pregnanolone;	;beilstein	3211364;	;kegg	C05480;	;formula	C21H34O2;	;lipid_maps_instance	LMST02030175;	;cas	128-20-1;	;pmid	10958114	25620274	15935549	15358441	23949204;	;reaxys	3211364
chebi:86419				(5Z,9Z)-5,9-hexacosadienoic acid		InChI=1S/C26H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h17-18,21-22H,2-16,19-20,23-25H2,1H3,(H,27,28)/b18-17-,22-21-	C26H48O2	CCCCCCCCCCCCCCCC\\C=C/CC\\C=C/CCCC(O)=O	392.65810	IEXIHWCBQMQDHC-BJVJUIIASA-N	(5Z,9Z)-5,9-hexacosadienoic acid		chebi:26208	chebi:59202	chebi:53339	chebi:27283		reaxys	2287412;	;formula	C26H48O2
chebi:102334				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide		CTEVGNUGMCZMIF-FIXSFTCYSA-N	471.593	C25H37N5O4	COC1=CC=C(C=C1)C2=CN(N=N2)CC[C@@H]3CC[C@@H]([C@@H](O3)CO)NC(=O)CCN4CCCCC4	InChI=1S/C25H37N5O4/c1-33-20-7-5-19(6-8-20)23-17-30(28-27-23)16-11-21-9-10-22(24(18-31)34-21)26-25(32)12-15-29-13-3-2-4-14-29/h5-8,17,21-22,24,31H,2-4,9-16,18H2,1H3,(H,26,32)/t21-,22-,24-/m0/s1				lincs	LSM-13686;	;formula	C25H37N5O4
chebi:124359				1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C25H31F3N4O6S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	FXGMTXOCFPDCBH-WCJKSRRJSA-N	572.599	InChI=1S/C25H31F3N4O6S/c1-15-12-32(16(2)14-33)23(34)20-11-19(30-39(4,36)37)9-10-21(20)38-22(15)13-31(3)24(35)29-18-7-5-17(6-8-18)25(26,27)28/h5-11,15-16,22,30,33H,12-14H2,1-4H3,(H,29,35)/t15-,16-,22-/m0/s1		chebi:35358		lincs	LSM-35801;	;formula	C25H31F3N4O6S
chebi:81811				1-Naphthaleneacetic acid sodium salt		[Na+].[O-]C(=O)Cc1cccc2ccccc12	208.18840	CJUUXVFWKYRHAR-UHFFFAOYSA-M	InChI=1S/C12H10O2.Na/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;/h1-7H,8H2,(H,13,14);/q;+1/p-1	C12H9NaO2				cas	61-31-4;	;kegg	C18534;	;formula	C12H9NaO2
chebi:90134				S-adenosyl-L-cysteine		S-adenosylcysteine	370.386	S(C[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1O)C[C@H](N)C(=O)O	(2R)-2-amino-3-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfanyl)propanoic acid	InChI=1S/C13H18N6O5S/c14-5(13(22)23)1-25-2-6-8(20)9(21)12(24-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,1-2,14H2,(H,22,23)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1	C13H18N6O5S	RVFHZLGRQFCOKV-MACXSXHHSA-N	S-(5'-deoxyadenosin-5'-yl)-L-cysteine		chebi:16385	chebi:22260		reaxys	1232237;	;formula	C13H18N6O5S
chebi:47113				(2R,3R,4S,5R)-5-(3,4-dichlorophenyl)-5'-methyl-1',3'-dioxo-4-\{[4-(1,2,3-thiadiazol-4-yl)phenyl]carbamoyl\}-1',3',4,5-tetrahydro-3H-spiro[furan-2,2'-indene]-3-carboxylic acid		C29H19Cl2N3O6S	(2R,3R,4S,5R)-5-(3,4-dichlorophenyl)-5'-methyl-1',3'-dioxo-4-{[4-(1,2,3-thiadiazol-4-yl)phenyl]carbamoyl}-1',3',4,5-tetrahydro-3H-spiro[furan-2,2'-indene]-3-carboxylic acid	[H]OC(=O)[C@]1([H])[C@]([H])(C(=O)N([H])c2c([H])c([H])c(c([H])c2[H])-c2nnsc2[H])[C@@]([H])(O[C@@]11C(=O)c2c([H])c([H])c(c([H])c2C1=O)C([H])([H])[H])c1c([H])c([H])c(Cl)c(Cl)c1[H]	KNRVCCXHLSHTFW-HGPRPZRGSA-N	SPIRO[3-CARBOXY-4-{(4-[1,2,3]THIADIAZOL-4-YL-PHENYL)-AMINO-CARBONYL} -5-[3,4-DICHLORO-PHENYL]-TETRAHYDROFURAN-2,2'-5-METHYL-INDAN-1,3-DIONE]	InChI=1S/C29H19Cl2N3O6S/c1-13-2-8-17-18(10-13)26(36)29(25(17)35)23(28(38)39)22(24(40-29)15-5-9-19(30)20(31)11-15)27(37)32-16-6-3-14(4-7-16)21-12-41-34-33-21/h2-12,22-24H,1H3,(H,32,37)(H,38,39)/t22-,23-,24-,29+/m0/s1	608.44918		chebi:24789	chebi:23697	chebi:25384	chebi:29347		pdbechem	434;	;formula	C29H19Cl2N3O6S
chebi:82340				2-Methylaziridine		57.09440	Propyleneimine	C3H7N	CC1CN1	InChI=1S/C3H7N/c1-3-2-4-3/h3-4H,2H2,1H3	OZDGMOYKSFPLSE-UHFFFAOYSA-N				cas	75-55-8;	;kegg	C19257;	;formula	C3H7N
chebi:80976				3-(7'-Methylthio)heptylmalic acid		278.36500	SXLJFGXGVBWOOB-UHFFFAOYSA-N	C12H22O5S	CSCCCCCCCC(C(O)C(O)=O)C(O)=O	3-(7'-Methylthio)heptylmalate	InChI=1S/C12H22O5S/c1-18-8-6-4-2-3-5-7-9(11(14)15)10(13)12(16)17/h9-10,13H,2-8H2,1H3,(H,14,15)(H,16,17)		chebi:35692		kegg	C17231;	;formula	C12H22O5S
chebi:30155				trihydridoboron(.1+)		trihydridoboron(.1+)	[H][B+]([H])[H]	YXFJCDMOWXLUFT-UHFFFAOYSA-N	[BH3](.+)	boraniumyl	BH3	BH3(.+)	13.83482	InChI=1S/BH3/h1H3/q+1				gmelin	48887;	;formula	BH3
chebi:130304				(4R,7S)-4-[(4-chlorophenyl)methyl]-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		C22H23ClN4O2	C1CN2C=C(COC[C@@H](NC(=O)[C@@H]1CC3=CC=C(C=C3)Cl)C4=CC=CC=C4)N=N2	InChI=1S/C22H23ClN4O2/c23-19-8-6-16(7-9-19)12-18-10-11-27-13-20(25-26-27)14-29-15-21(24-22(18)28)17-4-2-1-3-5-17/h1-9,13,18,21H,10-12,14-15H2,(H,24,28)/t18-,21+/m0/s1	IVSFOQKCIBTUJX-GHTZIAJQSA-N	410.897		chebi:24995		lincs	LSM-41853;	;formula	C22H23ClN4O2
chebi:85335				N,1-dipalmitoyl-sn-glycero-3-phosphoethanolamine(1-)		N,1-dihexadecanoyl-sn-glycero-3-phosphoethanolamine(1-)	2-(hexadecanoylamino)ethyl (2R)-3-(hexadecanoyloxy)-2-hydroxypropyl phosphate	VXNFVSFEDKCAHO-PGUFJCEWSA-M	InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)38-31-32-45-47(42,43)46-34-35(39)33-44-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,39H,3-34H2,1-2H3,(H,38,40)(H,42,43)/p-1/t35-/m1/s1	C37H73NO8P	690.95170	1-hexadecanoyl-sn-glycero-3-phospho-(N-hexadecanoyl)-ethanolamine	CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC		chebi:85216		pmid	14634025;	;formula	C37H73NO8P
chebi:98659				LSM-10038		C32H38N2O4	514.656	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@H](C)C4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C32H38N2O4/c1-22-18-34(23(2)20-35)32(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-38-30(22)19-33(4)31(36)24(3)25-12-6-5-7-13-25/h5-17,22-24,30,35H,18-21H2,1-4H3/t22-,23+,24-,30-/m1/s1	VTQGPDBOURHJNB-UTSVKBTJSA-N		chebi:22160		lincs	LSM-10038;	;formula	C32H38N2O4
chebi:45146				5-O-phosphono-D-ribofuranosylbenzene		(1S)-1,4-anhydro-1-phenyl-5-O-phosphono-D-ribitol	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H])c1c([H])c([H])c([H])c([H])c1[H]	InChI=1S/C11H15O7P/c12-9-8(6-17-19(14,15)16)18-11(10(9)13)7-4-2-1-3-5-7/h1-5,8-13H,6H2,(H2,14,15,16)/t8-,9-,10-,11+/m1/s1	C11H15O7P	UQFRVRKERMOLHL-DBIOUOCHSA-N	D-RIBOFURANOSYL-BENZENE-5'-MONOPHOSPHATE	290.20636				pdbechem	PYY;	;formula	C11H15O7P
chebi:112075				1-[(4R,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		AWYPCRXSVTZAPT-HMFYCAOWSA-N	C25H41N5O5	InChI=1S/C25H41N5O5/c1-16(2)26-25(33)27-19-9-10-21-20(11-19)24(32)29(7)13-22(34-8)17(3)12-30(18(4)15-35-21)23(31)14-28(5)6/h9-11,16-18,22H,12-15H2,1-8H3,(H2,26,27,33)/t17-,18-,22+/m1/s1	491.625	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C		chebi:24995		lincs	LSM-23488;	;formula	C25H41N5O5
chebi:129371				1-[(3R,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		LVWPDIFFHCBIRV-PXFJVXAFSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3	InChI=1S/C33H56N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h15-16,18,23-27,31,38H,7-14,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25+,26+,31-/m0/s1	C33H56N4O5	588.823		chebi:24995		lincs	LSM-40922;	;formula	C33H56N4O5
chebi:99528				N-(cyclohexylmethyl)-2-[(2R,3R,6S)-3-[[(3-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		C22H30FN3O4	PGYGWAGYUXBZHY-AQNXPRMDSA-N	419.491	InChI=1S/C22H30FN3O4/c23-16-7-4-8-17(11-16)25-22(29)26-19-10-9-18(30-20(19)14-27)12-21(28)24-13-15-5-2-1-3-6-15/h4,7-11,15,18-20,27H,1-3,5-6,12-14H2,(H,24,28)(H2,25,26,29)/t18-,19-,20+/m1/s1	C1CCC(CC1)CNC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)NC3=CC(=CC=C3)F				lincs	LSM-10907;	;formula	C22H30FN3O4
chebi:103605				4-(dimethylamino)-N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C32H55N5O6	AIBBTECRVWULHH-SGDZTBBFSA-N	605.810	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	InChI=1S/C32H55N5O6/c1-22(2)33-32(41)34-26-14-15-28-27(18-26)31(40)37(24(4)21-38)19-23(3)29(42-17-10-9-12-25(5)43-28)20-36(8)30(39)13-11-16-35(6)7/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H2,33,34,41)/t23-,24+,25+,29+/m1/s1		chebi:24995		lincs	LSM-14949;	;formula	C32H55N5O6
chebi:94204				2-[[1-acetyl-5-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]-2-imidazolyl]thio]acetic acid ethyl ester		CCOC(=O)CSC1=NC(=CC2=CC=C(C=C2)N3C=NC=N3)C(=O)N1C(=O)C	399.425	C18H17N5O4S	InChI=1S/C18H17N5O4S/c1-3-27-16(25)9-28-18-21-15(17(26)23(18)12(2)24)8-13-4-6-14(7-5-13)22-11-19-10-20-22/h4-8,10-11H,3,9H2,1-2H3	STTFMIKZFVMWJL-UHFFFAOYSA-N				lincs	LSM-4825;	;formula	C18H17N5O4S
chebi:8822				Retrorsine		351.395	BCJMNZRQJAVDLD-CQRYIUNCSA-N	C\\C=C1\\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23	InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1	C18H25NO6	Retrorsine		chebi:25106		cas	480-54-6;	;kegg	C10364;	;knapsack	C00002109;	;formula	C18H25NO6
chebi:36204				12-hydroxylaurate		C12H23O3	12-hydroxydodecanate	omega-OH dodecanoate	12-OH dodecanoate	InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/p-1	ZDHCZVWCTKTBRY-UHFFFAOYSA-M	12-OH laurate	12-hydroxydodecanoate	omega-hydroxydodecanoate	omega-hydroxy laurate	OCCCCCCCCCCCC([O-])=O	215.30980		chebi:76307		beilstein	4801712;	;formula	C12H23O3
chebi:86489				1-O-(alpha-D-galactopyranosyl)-N-[11-(4-fluorophenyl)undecanoyl]phytosphingosine		CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCc1ccc(F)cc1	GIXLTJURKGIRDL-IWVUWWQKSA-N	InChI=1S/C41H72FNO9/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-34(45)37(47)33(30-51-41-40(50)39(49)38(48)35(29-44)52-41)43-36(46)24-21-18-15-12-11-13-16-19-22-31-25-27-32(42)28-26-31/h25-28,33-35,37-41,44-45,47-50H,2-24,29-30H2,1H3,(H,43,46)/t33-,34+,35+,37-,38-,39-,40+,41-/m0/s1	C41H72FNO9	11-(4-fluorophenyl)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide	742.01010		chebi:59389		pdbechem	7DW;	;reaxys	18641313;	;formula	C41H72FNO9;	;pmid	26018083
chebi:131557				beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-oleoylsphingosine		N-(9Z-octadecenoyl)-1-beta-lactosyl-sphing-4-enine	LacCer(d18:1/18:1(9Z))	beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-[(9Z)-octadecenoyl]-sphingosine	InChI=1S/C48H89NO13/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(53)49-36(37(52)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-59-47-45(58)43(56)46(39(34-51)61-47)62-48-44(57)42(55)41(54)38(33-50)60-48/h17-18,29,31,36-39,41-48,50-52,54-58H,3-16,19-28,30,32-35H2,1-2H3,(H,49,53)/b18-17-,31-29+/t36-,37+,38+,39+,41-,42-,43+,44+,45+,46+,47+,48-/m0/s1	N-(9Z-octadecenoyl)-1-beta-lactosyl-sphingosine	888.221	YVBUQOZKCCPFCZ-HSVHIEHGSA-N	C48H89NO13	beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-[(9Z)-octadecenoyl]-sphing-4-enine	(9Z)-N-{(2S,3R,4E)-1-[(4-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}octadec-9-enamide	C([C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCC/C=C\\CCCCCCCC)=O)O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO		chebi:17950		lipid_maps_instance	LMSP0501AB11;	;reaxys	5704885;	;formula	C48H89NO13;	;pmid	15329726
chebi:130623				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C30H40Cl2N4O5	InChI=1S/C30H40Cl2N4O5/c1-20-16-36(21(2)19-37)30(39)24-15-23(33-29(38)8-9-35-10-12-40-13-11-35)5-7-27(24)41-28(20)18-34(3)17-22-4-6-25(31)26(32)14-22/h4-7,14-15,20-21,28,37H,8-13,16-19H2,1-3H3,(H,33,38)/t20-,21-,28+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	MBYSPZBDJUJKKO-CJYOKPGZSA-N	607.569				lincs	LSM-42172;	;formula	C30H40Cl2N4O5
chebi:126328				(1S)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(2-pyridinylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		543.633	InChI=1S/C31H34FN5O3/c1-35-26-17-24(40-2)10-11-25(26)28-29(35)27(19-38)37(30(39)34-22-8-6-21(32)7-9-22)20-31(28)12-15-36(16-13-31)18-23-5-3-4-14-33-23/h3-11,14,17,27,38H,12-13,15-16,18-20H2,1-2H3,(H,34,39)/t27-/m1/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)CC5=CC=CC=N5)C(=O)NC6=CC=C(C=C6)F)CO	YBJTXZWXSHDTAL-HHHXNRCGSA-N	C31H34FN5O3				lincs	LSM-37894;	;formula	C31H34FN5O3
chebi:67817				cupacinoxepin, (rel)-		InChI=1S/C31H52O3/c1-25(2)15-10-16-28(6)23-12-11-22-27(5)17-14-24(32)33-26(3,4)21(27)13-18-29(22,7)34-30(23,8)19-20-31(25,28)9/h21-23H,10-20H2,1-9H3/t21-,22+,23+,27-,28+,29+,30+,31-/m0/s1	rel-(5aR,7aR,8aR,10aS,14aR,14bR,16aR,16bS)-5,5,7a,8a,10a,11,11,14a,16b-Nonamethylicosahydronaphtho[2,1-b]oxepino[4,3-g][1]benzoxepin-3(2H)-one	[H][C@@]12CC[C@@]3(C)O[C@]4(C)CC[C@@]5(C)C(C)(C)CCC[C@]5(C)[C@@]4([H])CC[C@]3([H])[C@@]1(C)CCC(=O)OC2(C)C	472.74280	C31H52O3	ZOSNTVJOXIRCCT-ISLDYSMMSA-N		chebi:25000		pmid	21438586;	;formula	C31H52O3
chebi:33554				organosulfonate oxoanion		organosulfonates	80.06300	organosulfonate oxoanions	O3SR	[O-]S([*])(=O)=O	organosulfonate				formula	O3SR
chebi:99311				3-[3-[(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[4-morpholinyl(oxo)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide		FSDPWXFWDMXQOK-HOHRNCFUSA-N	604.762	InChI=1S/C33H40N4O5S/c1-33(2,3)43(41)37-21-26-20-27(32(40)36-13-16-42-17-14-36)34-30(29(26)28(37)12-15-38)24-10-6-8-22(18-24)23-9-7-11-25(19-23)31(39)35(4)5/h6-11,18-20,28,38H,12-17,21H2,1-5H3/t28-,43-/m1/s1	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)C(=O)N(C)C)C(=O)N5CCOCC5	C33H40N4O5S				lincs	LSM-10690;	;formula	C33H40N4O5S
chebi:108430				4-[3-[(3-chloro-4-fluoroanilino)-oxomethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-1-piperidinecarboxylic acid tert-butyl ester		InChI=1S/C23H25ClFN5O4/c1-23(2,3)34-22(33)29-8-6-13(7-9-29)18-11-19(31)30-20(28-18)15(12-26-30)21(32)27-14-4-5-17(25)16(24)10-14/h4-5,10-13,26H,6-9H2,1-3H3,(H,27,32)	CC(C)(C)OC(=O)N1CCC(CC1)C2=CC(=O)N3C(=N2)C(=CN3)C(=O)NC4=CC(=C(C=C4)F)Cl	MCPMBQXPGCYJCD-UHFFFAOYSA-N	489.928	C23H25ClFN5O4				lincs	LSM-19806;	;formula	C23H25ClFN5O4
chebi:125375				6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol		C11H15NO2	InChI=1S/C11H15NO2/c1-7-9-6-10(13)11(14-2)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3	CBMULJVNWNTWJM-UHFFFAOYSA-N	CC1C2=CC(=C(C=C2CCN1)OC)O	193.243				lincs	LSM-36857;	;formula	C11H15NO2
chebi:113836				N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		NGOQGDZIZPAXSN-XEZPLFJOSA-N	InChI=1S/C18H29N3O5S/c1-12-9-21(13(2)11-22)18(23)14-7-6-8-15(19-27(5,24)25)17(14)26-16(12)10-20(3)4/h6-8,12-13,16,19,22H,9-11H2,1-5H3/t12-,13-,16-/m0/s1	399.507	C18H29N3O5S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)C)[C@@H](C)CO		chebi:35358		lincs	LSM-25268;	;formula	C18H29N3O5S
chebi:27738		chebi:295	chebi:18839		tris(phosphoglyceryl)n-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate		(phosphoglyceryl)n-(phosphoglyceryl)3-N-acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol	C80H139N2O32P5(C3H7O5P)n(C3H7O5P)n(C3H7O5P)n	(Phosphoglyceryl)n-(Phosphoglyceryl)3-N-acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol		chebi:26186		kegg	C05857;	;formula	C80H139N2O32P5(C3H7O5P)n(C3H7O5P)n(C3H7O5P)n
chebi:98733				[(3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone		BKCTXULBENSKFX-SBQKCOLHSA-N	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)F)C(=O)N5CCN(CC5)C	564.716	C31H37FN4O3S	InChI=1S/C31H37FN4O3S/c1-31(2,3)40(39)36-20-24-19-26(30(38)35-14-12-34(4)13-15-35)33-29(28(24)27(36)11-16-37)23-9-5-7-21(17-23)22-8-6-10-25(32)18-22/h5-10,17-19,27,37H,11-16,20H2,1-4H3/t27-,40?/m1/s1				lincs	LSM-10112;	;formula	C31H37FN4O3S
chebi:50772				2-decaprenyl-6-methoxy-3-methyl-1,4-benzoquinone		5-demethoxyubiquinone-10	3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione	833.31752	3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-methoxy-2-methyl-1,4-benzoquinone	DLBRMPAESNEOJM-RGIWONJESA-N	C58H88O3	COC1=CC(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O	InChI=1S/C58H88O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+,53-41+		chebi:35795		pmid	5166547;	;hmdb	HMDB60251;	;formula	C58H88O3;	;lipid_maps_instance	LMPR02010032;	;beilstein	3079996;	;reaxys	3079996;	;metacyc	CPD-11660
chebi:88435				PC(22:5(4Z,7Z,10Z,13Z,16Z)/P-16:0)		Phosphatidylcholine(38:5)	792.121	Lecithin	Phosphatidylcholine(22:5/16:0)	PC(22:5n6/16:0)	GPCho(22:5/16:0)	PC aa C38:5	GPCho(22:5n6/16:0)	Phosphatidylcholine(22:5n6/16:0)	GPCho(38:5)	PC(38:5)	1-Docosapentaenoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine	UXEPKPPWMGCZKG-MYZUPDLISA-N	[2-({3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(1Z)-hexadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	PC(22:5/16:0)	GPCho(22:5w6/16:0)	PC(22:5w6/16:0)	InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,27,29,33,35,38,41,45H,6-13,15,17-19,21,23,26,28,30-32,34,36-37,39-40,42-44H2,1-5H3/b16-14-,22-20-,25-24-,29-27-,35-33-,41-38-	C(C(COC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)O/C=C\\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	1-Osbondoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine	Phosphatidylcholine(22:5w6/16:0)	C46H82NO7P		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08685;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO7P;	;pmid	24023812
chebi:81406				N-Acetyldemethylphosphinothricin tripeptide		351.29270	C12H22N3O7P	InChI=1S/C12H22N3O7P/c1-6(10(17)14-7(2)12(19)20)13-11(18)9(15-8(3)16)4-5-23(21)22/h6-7,9,23H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,15,16)(H,19,20)(H,21,22)/t6-,7-,9-/m0/s1	C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCP(O)=O)NC(C)=O)C(O)=O	UIFMNMVSZSUBTD-ZKWXMUAHSA-N		chebi:16670		kegg	C17950;	;formula	C12H22N3O7P
chebi:96186				1-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO	C29H39N3O6S	JVNQANUBSNFBGV-UMTXDNHDSA-N	InChI=1S/C29H39N3O6S/c1-20(2)8-7-9-23-10-15-28-26(16-23)38-27(21(3)17-32(22(4)19-33)39(28,35)36)18-31(5)29(34)30-24-11-13-25(37-6)14-12-24/h10-16,20-22,27,33H,8,17-19H2,1-6H3,(H,30,34)/t21-,22+,27-/m1/s1	557.704				lincs	LSM-7565;	;formula	C29H39N3O6S
chebi:119707				4-[(4S,5S)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		PEEJAUXHJGOSQX-YHGPEZAFSA-N	537.648	InChI=1S/C29H32FN3O4S/c1-20-16-33(21(2)19-34)38(35,36)29-12-11-25(24-9-7-22(15-31)8-10-24)14-27(29)37-28(20)18-32(3)17-23-5-4-6-26(30)13-23/h4-14,20-21,28,34H,16-19H2,1-3H3/t20-,21-,28+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC(=CC=C4)F)[C@@H](C)CO	C29H32FN3O4S				lincs	LSM-31152;	;formula	C29H32FN3O4S
chebi:70549		chebi:5771		huratoxin		VWGORPXMXKBHER-GPLJIMSFSA-N	[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@]4(O[C@H]([C@]21[H])[C@](C[C@H]3C)(O4)C(C)=C)\\C=C\\C=C\\CCCCCCCCC	Huratoxin	InChI=1S/C34H48O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-32-40-27-25-28-31(20-35,39-28)29(37)33(38)24(18-22(4)26(33)36)34(25,42-32)23(5)19-30(27,41-32)21(2)3/h14-18,23-25,27-29,35,37-38H,2,6-13,19-20H2,1,3-5H3/b15-14+,17-16+/t23-,24-,25-,27-,28+,29-,30-,31+,32?,33-,34+/m1/s1	C34H48O8	584.74010				cas	33465-16-6;	;kegg	C09108;	;knapsack	C00003435;	;pmid	21049973;	;formula	C34H48O8
chebi:103405				1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C	C27H46N4O5	506.679	YWYDVFGOYOJBGO-YCFYUYSTSA-N	InChI=1S/C27H46N4O5/c1-18(2)28-27(34)29-22-11-12-24-23(14-22)26(33)31(20(4)17-32)15-19(3)25(16-30(6)7)35-13-9-8-10-21(5)36-24/h11-12,14,18-21,25,32H,8-10,13,15-17H2,1-7H3,(H2,28,29,34)/t19-,20-,21-,25+/m1/s1		chebi:24995		lincs	LSM-14749;	;formula	C27H46N4O5
chebi:94313				2-amino-6-[(1R)-1,2-dihydroxypropyl]-7,8-dihydro-1H-pteridin-4-one		239.232	FEMXZDUTFRTWPE-YRAGUDHZSA-N	C9H13N5O3	InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3?,6-/m0/s1	CC([C@@H](C1=NC2=C(NC1)NC(=NC2=O)N)O)O				lincs	LSM-4949;	;formula	C9H13N5O3
chebi:52062				metampicillin(1-)		360.40800	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=C)c1ccccc1)C([O-])=O	6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate	InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/p-1/t10-,11-,12+,15-/m1/s1	FZECHKJQHUVANE-MCYUEQNJSA-M	6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]penicillanate	(2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-(methylideneamino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	C17H18N3O4S		chebi:51356		formula	C17H18N3O4S
chebi:67141				hycanthone(1+)		N,N-diethyl-2-{[4-(hydroxymethyl)-10-oxo-10H-dibenzo[b,e]thiopyran-1-yl]amino}ethanaminium	MFZWMTSUNYWVBU-UHFFFAOYSA-O	CC[NH+](CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12	357.49000	C20H25N2O2S	InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3/p+1				reaxys	19574704;	;formula	C20H25N2O2S
chebi:22669				aspulvinone		aspulvinones		chebi:50523		
chebi:29263				hypodiphosphoric acid		H4O6P2	bis[dihydroxidooxidophosphorus](P--P)	InChI=1S/H4O6P2/c1-7(2,3)8(4,5)6/h(H2,1,2,3)(H2,4,5,6)	161.97568	OP(O)(=O)P(O)(O)=O	hypophosphoric acid	TVZISJTYELEYPI-UHFFFAOYSA-N	Unterdiphosphorsaeure	H4P2O6	[(HO)2P(O)P(O)(OH)2]	hypodiphosphoric acid				cas	7803-60-3;	;gmelin	130871;	;formula	H4O6P2
chebi:3040				Benzoyldehydro-2,3-dihydroxy-benzone		231.248	QNFFPPFWSLEYPQ-UHFFFAOYSA-N	InChI=1S/C13H13NO3/c15-11-8-4-7-10(12(11)16)13(17)14-9-5-2-1-3-6-9/h1-8,13-17H	C13H13NO3	Benzoyldehydro-2,3-dihydroxy-benzone	OC(Nc1ccccc1)c1cccc(O)c1O				kegg	C06444;	;formula	C13H13NO3
chebi:111021				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3	581.791	C28H43N3O6S2	ANVCKVJMNHXGBG-BILGYAHESA-N	InChI=1S/C28H43N3O6S2/c1-20-17-31(21(2)19-32)28(33)24-16-23(29(4)5)12-13-25(24)37-22(3)10-7-8-14-36-26(20)18-30(6)39(34,35)27-11-9-15-38-27/h9,11-13,15-16,20-22,26,32H,7-8,10,14,17-19H2,1-6H3/t20-,21-,22-,26+/m1/s1		chebi:24995		lincs	LSM-22464;	;formula	C28H43N3O6S2
chebi:79611				9-Fluoro-11beta,17beta-dihydroxy-16alpha-methylandrosta-1,4-dien-3-one		334.42500	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1O	C20H27FO3	InChI=1S/C20H27FO3/c1-11-8-15-14-5-4-12-9-13(22)6-7-19(12,3)20(14,21)16(23)10-18(15,2)17(11)24/h6-7,9,11,14-17,23-24H,4-5,8,10H2,1-3H3/t11-,14+,15+,16+,17+,18+,19+,20+/m1/s1	KRJYQZVCFICBNU-NBLXTBOZSA-N				cas	3801-25-0;	;kegg	C15092;	;formula	C20H27FO3
chebi:44751				3,6,9,12,15-pentaoxaheptadecane		InChI=1S/C12H26O5/c1-3-13-5-7-15-9-11-17-12-10-16-8-6-14-4-2/h3-12H2,1-2H3	3,6,9,12,15-PENTAOXAHEPTADECANE	250.33184	CCOCCOCCOCCOCCOCC	3,6,9,12,15-pentaoxaheptadecane	C12H26O5	bis(2-(2-ethoxyethoxy)ethyl) ether	HYDWALOBQJFOMS-UHFFFAOYSA-N		chebi:46774		cas	4353-28-0;	;pdbechem	P3G;	;formula	C12H26O5;	;gmelin	1049989;	;beilstein	1767873;	;drugbank	DB02343
chebi:127602				LSM-39159		C19H30N2O4S	InChI=1S/C19H30N2O4S/c1-6-7-16-8-9-19-17(10-16)25-18(12-20(4)5)14(2)11-21(15(3)13-22)26(19,23)24/h6-10,14-15,18,22H,11-13H2,1-5H3/t14-,15-,18+/m0/s1	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C)C)[C@@H](C)CO	KDXLDHVMUOGHJB-RLFYNMQTSA-N	382.519				lincs	LSM-39159;	;formula	C19H30N2O4S
chebi:108890				(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		MTQIGCHWPBYMPN-LLJLJFOGSA-N	C26H35N3O5	InChI=1S/C26H35N3O5/c1-17-12-29(18(2)15-30)26(31)20-7-6-8-21(27(3)4)25(20)34-24(17)14-28(5)13-19-9-10-22-23(11-19)33-16-32-22/h6-11,17-18,24,30H,12-16H2,1-5H3/t17-,18-,24+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	469.574				lincs	LSM-20289;	;formula	C26H35N3O5
chebi:108805				4,4,4-trifluoro-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		C32H37F3N4O5	614.656	QFRXUVVOSLWYNG-BALWLHIASA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO	InChI=1S/C32H37F3N4O5/c1-20-17-39(21(2)19-40)30(42)16-23-15-24(36-29(41)13-14-32(33,34)35)11-12-27(23)44-28(20)18-38(3)31(43)37-26-10-6-8-22-7-4-5-9-25(22)26/h4-12,15,20-21,28,40H,13-14,16-19H2,1-3H3,(H,36,41)(H,37,43)/t20-,21+,28+/m0/s1				lincs	LSM-20204;	;formula	C32H37F3N4O5
chebi:112335				N-[(benzenesulfonylhydrazo)-sulfanylidenemethyl]-4-methylbenzamide		CC1=CC=C(C=C1)C(=O)NC(=S)NNS(=O)(=O)C2=CC=CC=C2	CFBLQGYTXNKODL-UHFFFAOYSA-N	InChI=1S/C15H15N3O3S2/c1-11-7-9-12(10-8-11)14(19)16-15(22)17-18-23(20,21)13-5-3-2-4-6-13/h2-10,18H,1H3,(H2,16,17,19,22)	349.431	C15H15N3O3S2		chebi:35358		lincs	LSM-23747;	;formula	C15H15N3O3S2
chebi:119388				LSM-30837		InChI=1S/C27H37N3O4/c1-18(2)28-27(33)29(5)15-25-19(3)14-30(20(4)16-31)26(32)24-13-9-8-12-23(24)22-11-7-6-10-21(22)17-34-25/h6-13,18-20,25,31H,14-17H2,1-5H3,(H,28,33)/t19-,20-,25-/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	LMVCYSKFVOVAPA-UMEGOILYSA-N	467.601	C27H37N3O4				lincs	LSM-30837;	;formula	C27H37N3O4
chebi:64542				naphtho-gamma-pyrone		naphtho-gamma-pyrones		chebi:3992		formula	
chebi:112026				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CN=CC=C3	WEHQYIDEIBHSFW-QZTZHPFYSA-N	482.573	C26H34N4O5	InChI=1S/C26H34N4O5/c1-17-14-30(25(32)11-20-7-6-10-27-13-20)18(2)16-35-23-12-21(28-19(3)31)8-9-22(23)26(33)29(4)15-24(17)34-5/h6-10,12-13,17-18,24H,11,14-16H2,1-5H3,(H,28,31)/t17-,18-,24-/m1/s1		chebi:24995		lincs	LSM-23439;	;formula	C26H34N4O5
chebi:116524				N-[[2-(1H-imidazol-2-yl)-1-phenylethylidene]amino]-3,4,5-trimethoxybenzamide		394.425	C21H22N4O4	InChI=1S/C21H22N4O4/c1-27-17-11-15(12-18(28-2)20(17)29-3)21(26)25-24-16(13-19-22-9-10-23-19)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,22,23)(H,25,26)	COC1=CC(=CC(=C1OC)OC)C(=O)NN=C(CC2=NC=CN2)C3=CC=CC=C3	UTCCOJHKHVSQRA-UHFFFAOYSA-N		chebi:22723		lincs	LSM-27978;	;formula	C21H22N4O4
chebi:68487				strigolactone		strigolactones		chebi:50523	chebi:37667		wikipedia	Strigolactone;	;patent	US2008318773;	;pmid	22422982	22542018	21947621	22959345	22827937	22580687	15665473	22357928	22323776	15944706	22689826	12590450	22885937	22027812	22173099	22398443	22738134	22924438	20687831	19222028;	;formula	
chebi:61708				oxidized dinoflagellate luciferin(2-)		600.66150	[H][C@@]1(N\\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\\C(=O)C(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O	oxidized dinoflagellate luciferin	(1S,2S,3S)-1-carboxylato-3-(2-carboxylatoethyl)-12-ethyl-2,8,13,18-tetramethyl-17-vinyl-1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(1),5(2)-trione	(2S,3S,4S,5E)-4-(2-carboxylatoethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4,5-dioxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methyl-L-prolinate	(2S,3S,4S,5E)-4-(2-carboxylatoethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4,5-dioxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methylpyrrolidine-2-carboxylate	InChI=1S/C33H38N4O7/c1-7-17-13(3)20(11-23-18(8-2)15(5)32(42)36-23)34-22(17)12-21-16(6)25-29(35-21)26(31(41)30(25)40)28-19(9-10-24(38)39)14(4)27(37-28)33(43)44/h8,14,19,23,27,34-35,37H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,38,39)(H,43,44)/p-2/b28-26+/t14-,19-,23?,27-/m0/s1	oxidised dinoflagellate luciferin(2-)	RHKAAOSSVJEZNU-LHYWXDRZSA-L	C33H36N4O7		chebi:28965		metacyc	CPD-13068;	;formula	C33H36N4O7
chebi:102640				N-[2-[(2S,5R,6S)-5-[[(4-chloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-(2-pyridinyl)acetamide		InChI=1S/C22H27ClN4O4/c23-15-4-6-16(7-5-15)26-22(30)27-19-9-8-18(31-20(19)14-28)10-12-25-21(29)13-17-3-1-2-11-24-17/h1-7,11,18-20,28H,8-10,12-14H2,(H,25,29)(H2,26,27,30)/t18-,19+,20+/m0/s1	JTIOTWTUDVMQPE-XUVXKRRUSA-N	C22H27ClN4O4	C1C[C@H]([C@H](O[C@@H]1CCNC(=O)CC2=CC=CC=N2)CO)NC(=O)NC3=CC=C(C=C3)Cl	446.928				lincs	LSM-13987;	;formula	C22H27ClN4O4
chebi:109933				1-[[(2S,3S)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C27H31F3N4O5/c1-16-13-34(17(2)15-35)25(37)22-11-19(6-5-18(3)36)12-31-24(22)39-23(16)14-33(4)26(38)32-21-9-7-20(8-10-21)27(28,29)30/h7-12,16-18,23,35-36H,13-15H2,1-4H3,(H,32,38)/t16-,17+,18-,23+/m0/s1	548.555	C27H31F3N4O5	JSXDBGGCWARADO-DDOIHHOZSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO				lincs	LSM-21360;	;formula	C27H31F3N4O5
chebi:82636				dodecyl(triphenyl)phosphonium		431.61180	C(12)TPP(+)	InChI=1S/C30H40P/c1-2-3-4-5-6-7-8-9-10-20-27-31(28-21-14-11-15-22-28,29-23-16-12-17-24-29)30-25-18-13-19-26-30/h11-19,21-26H,2-10,20,27H2,1H3/q+1	CCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	dodecyltriphenylphosphonium	dodecyl(triphenyl)phosphonium	C12TPP(+)	C30H40P	VZXRCMCRCZBKEZ-UHFFFAOYSA-N				pmid	23157262	21360288	23379561	25019981;	;formula	C30H40P;	;reaxys	3596853
chebi:88607				1,1'-Ethylidenebis-cyclopentane		InChI=1S/C12H22/c1-10(11-6-2-3-7-11)12-8-4-5-9-12/h10-12H,2-9H2,1H3	CC(C1CCCC1)C2CCCC2	C12H22	(1-cyclopentylethyl)cyclopentane	XWKIKXOZAGBKSO-UHFFFAOYSA-N	166.304				hmdb	HMDB61817;	;pmid	24421258;	;formula	C12H22
chebi:119084				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3-oxanyl]benzamide		C27H28N2O4	HQJSXCNUPDQHFZ-SDHOMARFSA-N	InChI=1S/C27H28N2O4/c30-18-25-24(29-27(32)21-9-5-2-6-10-21)16-15-23(33-25)17-26(31)28-22-13-11-20(12-14-22)19-7-3-1-4-8-19/h1-14,23-25,30H,15-18H2,(H,28,31)(H,29,32)/t23-,24-,25-/m0/s1	444.523	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3)CO)NC(=O)C4=CC=CC=C4				lincs	LSM-30533;	;formula	C27H28N2O4
chebi:18327		chebi:21705	chebi:12502		N-formimidoyl-L-glutamate(2-)		InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1	N-methanimidoyl-L-glutamate	(2S)-2-(methanimidamido)pentanedioate	172.13880	C6H8N2O4	NRXIKWMTVXPVEF-BYPYZUCNSA-L	[H]C(=N)N[C@@H](CCC([O-])=O)C([O-])=O		chebi:33558	chebi:28965		kegg	C00439;	;formula	C6H8N2O4
chebi:132854				9-hydroxyundec-10-enoic acid		200.275	C(CCCCCCCC(C=C)O)(O)=O	C11H20O3	InChI=1S/C11H20O3/c1-2-10(12)8-6-4-3-5-7-9-11(13)14/h2,10,12H,1,3-9H2,(H,13,14)	corchorifatty acid E	CJUFNYIRKDOQMC-UHFFFAOYSA-N		chebi:53339	chebi:59554	chebi:35681	chebi:131869		reaxys	1774484;	;formula	C11H20O3
chebi:66964		chebi:4716		Delta(9)-tetrahydrocannabinol		CYQFCXCEBYINGO-IAGOWNOFSA-N	Delta(9)-THC	(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol	Tetrahydrocannabinol	(-)-delta9-trans-Tetrahydrocannabinol	C21H30O2	314.46170	[H][C@@]12CCC(C)=C[C@@]1([H])c1c(O)cc(CCCCC)cc1OC2(C)C	3-Pentyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydro-6H-dibenzo(b,d)pyran-1-ol	Dronabinolum	Syndros	Delta(1)-tetrahydrocannabinol	dronabinol	InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1	6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol	1-trans-delta-9-Tetrahydrocannabinol	Delta(9)-tetrahydrocannabinol	Dronabinol	delta9-Tetrahydrocannabinol				wikipedia	Tetrahydrocannabinol;	;pdbechem	TCI;	;kegg	C06972	D00306;	;hmdb	HMDB41865;	;formula	C21H30O2;	;cas	1972-08-3;	;drugbank	DB00470;	;reaxys	4354308;	;pmid	22680341	22288893	22305029	16511162	22491047	15190053	22807156	21310551	22260337	22722508	21590520	21671456	21803011	22553980;	;knapsack	C00002675;	;metacyc	CPD-7172
chebi:34107		chebi:76262		1-nitropyrene		[O-][N+](=O)c1ccc2ccc3cccc4ccc1c2c34	1-nitropyrene	C16H9NO2	ALRLPDGCPYIVHP-UHFFFAOYSA-N	InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H	247.24820	3-Nitropyrene	1-Nitropyrene				wikipedia	1-Nitropyrene;	;beilstein	1882811;	;kegg	C14421;	;formula	C16H9NO2	247.24820;	;cas	5522-43-0;	;reaxys	1882811;	;pmid	21872649	23348104	22458822	21861515
chebi:82589				4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol		DKBKTKUNVONEGX-UHFFFAOYSA-N	NNAL-N-oxide	C10H15N3O3	CN(CCCC(O)c1ccc[n+]([O-])c1)N=O	InChI=1S/C10H15N3O3/c1-12(11-15)6-3-5-10(14)9-4-2-7-13(16)8-9/h2,4,7-8,10,14H,3,5-6H2,1H3	225.24440				cas	85352-99-4;	;kegg	C19603;	;formula	C10H15N3O3
chebi:124117				N-[[(2R,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide		C19H31N3O5S	413.533	InChI=1S/C19H31N3O5S/c1-13-10-22(14(2)12-23)19(24)16-9-15(20(3)4)7-8-17(16)27-18(13)11-21(5)28(6,25)26/h7-9,13-14,18,23H,10-12H2,1-6H3/t13-,14+,18+/m1/s1	BWBCCZYHDOLGJF-GLJUWKHASA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO		chebi:23665		lincs	LSM-35559;	;formula	C19H31N3O5S
chebi:53425				polysorbate 60		polysorbatum	polisorbato	Polysorbate	PEG-60 Sorbitan stearate	Tween 60	Polyoxyethylene sorbitan monostearate	polyoxyethylene (20) sorbitan monostearate	C64H124O26	Polysorbate 60	polysorbate	1308.83802		chebi:53422		cas	9005-67-8;	;beilstein	10149223	8476329;	;kegg	D05567;	;reaxys	15555053	10149223	9319177	9385260;	;formula	C64H124O26
chebi:95157				2-[[(4R)-1-oxo-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]acetic acid		RFDAIACWWDREDC-FLUXYBASSA-N	InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15?,16-,17-,18?,19?,20-,21+,24?,25+,26-/m1/s1	465.624	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2[C@@]1([C@H](CC3C2[C@@H](CC4[C@@]3(CC[C@H](C4)O)C)O)O)C	C26H43NO6				lincs	LSM-6431;	;formula	C26H43NO6
chebi:84842				(R)-3-hydroxybutyrylcarnitine		3-hydroxybutyrylcarnitine	O-3-hydroxybutanoyl-(R)-carnitine	(3R)-3-[(3-hydroxybutanoyl)oxy]-4-(trimethylazaniumyl)butanoate	Hydroxybutyrylcarnitine	CC(O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	247.28810	3-hydroxybutyryl-L-carnitine	C11H21NO5	UEFRDQSMQXDWTO-YGPZHTELSA-N	InChI=1S/C11H21NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h8-9,13H,5-7H2,1-4H3/t8?,9-/m1/s1		chebi:85472	chebi:133449		hmdb	HMDB13127;	;pmid	23485643;	;formula	C11H21NO5
chebi:69449				diplotrin C		COc1ccc2c(c1)oc(cc2=O)-c1cc(OC)c(OC)cc1O	328.31600	2'-hydroxy-7,4',5'-trimethoxyflavone	InChI=1S/C18H16O6/c1-21-10-4-5-11-13(19)8-16(24-15(11)6-10)12-7-17(22-2)18(23-3)9-14(12)20/h4-9,20H,1-3H3	MFUQOJVVEIIGHY-UHFFFAOYSA-N	2-(2-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-4H-chromen-4-one	C18H16O6		chebi:27124		pmid	21875046;	;formula	C18H16O6;	;reaxys	21878429
chebi:104713				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		NYAGJJIVOVZRJD-MRHQGJBWSA-N	C36H48N4O5	616.791	InChI=1S/C36H48N4O5/c1-26-22-40(27(2)25-41)36(43)32-21-31(38-35(42)20-29-11-6-5-7-12-29)13-14-33(32)45-28(3)10-8-9-19-44-34(26)24-39(4)23-30-15-17-37-18-16-30/h5-7,11-18,21,26-28,34,41H,8-10,19-20,22-25H2,1-4H3,(H,38,42)/t26-,27+,28+,34+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-16076;	;formula	C36H48N4O5
chebi:69743				mucusisoflavone C		C40H34O10	8-[1-[5-(5,7-dihydroxy-4-oxochromen-3-yl)-2-hydroxyphenyl]-3-methylbut-2-enyl]-5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one	CC(C)=CCc1cc(ccc1O)-c1coc2c(C(C=C(C)C)c3cc(ccc3O)-c3coc4cc(O)cc(O)c4c3=O)c(O)cc(O)c2c1=O	674.69200	HCKWMBTVENMFOU-UHFFFAOYSA-N	InChI=1S/C40H34O10/c1-19(2)5-6-23-12-21(7-9-29(23)42)28-18-50-40-35(32(45)16-33(46)37(40)39(28)48)26(11-20(3)4)25-13-22(8-10-30(25)43)27-17-49-34-15-24(41)14-31(44)36(34)38(27)47/h5,7-18,26,41-46H,6H2,1-4H3	8-{1-[5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl)-2-hydroxyphenyl]-3-methylbut-2-en-1-yl}-5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-1-benzopyran-4-one		chebi:38755		reaxys	21646914;	;formula	C40H34O10;	;pmid	21619045
chebi:30589				oxidosilicon(1+)		OSi	PWVRFXMLYJICKR-UHFFFAOYSA-N	SiO(+)	OSi+	44.08490	oxidosilicon(1+)	[O]#[Si+]	[SiO](+)	InChI=1S/OSi/c1-2/q+1				gmelin	24801;	;formula	OSi
chebi:71133				N-hexacosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		DEECGUQMVNITAD-JECXHZLDSA-N	826.28050	C49H95NO8	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	1-O-beta-D-glucosyl-N-hexacosanoyl-15-methylhexadecasphing-4-enine	InChI=1S/C49H95NO8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-32-35-38-45(53)50-42(40-57-49-48(56)47(55)46(54)44(39-51)58-49)43(52)37-34-31-28-25-23-24-27-30-33-36-41(2)3/h34,37,41-44,46-49,51-52,54-56H,4-33,35-36,38-40H2,1-3H3,(H,50,53)/b37-34+/t42-,43+,44+,46+,47-,48+,49+/m0/s1		chebi:70815		formula	C49H95NO8
chebi:2872				Asebotoxin II		CCC(=O)O[C@@H]1[C@H]2CC[C@H]3C(=C)[C@@H]4C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]13C[C@@]2(C)O	Asebotoxin II	VVXZWGWGAMWPOU-GTPZWBMOSA-N	InChI=1S/C23H36O6/c1-6-18(26)29-19-14-8-7-13-12(2)15-9-16(24)20(3,4)23(15,28)17(25)10-22(13,19)11-21(14,5)27/h13-17,19,24-25,27-28H,2,6-11H2,1,3-5H3/t13-,14+,15-,16-,17+,19+,21+,22-,23-/m0/s1	C23H36O6	408.529				cas	23984-18-1;	;kegg	C09063;	;knapsack	C00003404;	;formula	C23H36O6
chebi:130000				N-[(3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide		C35H48N4O9S	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC5=C(C=C4)OCO5	JMAGDYLBMGAGJH-PLIFDBFSSA-N	700.844	InChI=1S/C35H48N4O9S/c1-22-17-39(23(2)20-40)35(41)29-16-28(37-49(42,43)34-25(4)36-48-26(34)5)11-13-30(29)47-24(3)9-7-8-14-44-33(22)19-38(6)18-27-10-12-31-32(15-27)46-21-45-31/h10-13,15-16,22-24,33,37,40H,7-9,14,17-21H2,1-6H3/t22-,23-,24+,33-/m1/s1		chebi:24995		lincs	LSM-41551;	;formula	C35H48N4O9S
chebi:133247				TBN		BESRYENXPUCIID-VIZOYTHASA-N	C12H19N3O	C=1(C(=NC(=C(N1)C)C)/C=[N+](/[O-])\\C(C)(C)C)C	InChI=1S/C12H19N3O/c1-8-9(2)14-11(10(3)13-8)7-15(16)12(4,5)6/h7H,1-6H3/b15-7+	221.299	2-[[(1,1-Dimethylethyl)oxidoimino]-methyl]-3,5,6-tri-methylpyrazine		chebi:77477		formula	C12H19N3O
chebi:63055				disodium PIPES		1,4-Piperazinediethanesulfonic acid, sodium salt (1:2)	Disodium piperazine-1,4-diethanesulphonate	1,4-Piperazinediethanesulfonic acid, disodium salt	Piperazine-1,4-bis(2-ethanesulfonic acid) disodium salt	346.33200	GMHSTJRPSVFLMT-UHFFFAOYSA-L	PIPES disodium salt	disodium 2,2'-piperazine-1,4-diyldiethanesulfonate	[Na+].[Na+].[O-]S(=O)(=O)CCN1CCN(CC1)CCS([O-])(=O)=O	Piperazine, N,N'-bis(2-ethanesulfonic acid) disodium salt	InChI=1S/C8H18N2O6S2.2Na/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;;/h1-8H2,(H,11,12,13)(H,14,15,16);;/q;2*+1/p-2	C8H16N2Na2O6S2	1,4-Piperazinediethanesulfonic acid disodium salt				reaxys	9453872;	;formula	C8H16N2Na2O6S2
chebi:50235		chebi:50216	chebi:162		(+)-dihydrocarveol		(1S,2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol	KRCZYMFUWVJCLI-GUBZILKMSA-N	C[C@H]1CC[C@@H](C[C@@H]1O)C(C)=C	(1S,2S,4S)-Dihydrocarveol	154.24932	(1S,2S,5S)-5-isopropenyl-2-methylcyclohexanol	(+)-Dihydrocarveol	C10H18O	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m0/s1	(1S,2S,4S)-p-menth-8-en-2-ol	(1S,2S,4S)-dihydrocarveol		chebi:50215		kegg	C11413;	;formula	154.24932	C10H18O;	;lipid_maps_instance	LMPR0102090038;	;beilstein	2325089;	;reaxys	2325089;	;pmid	17913072;	;metacyc	CPD-10026
chebi:8231				Pipecuronium bromide		Arduan	Pipecuronium bromide	C35H62N4O4.2Br				cas	52212-02-9;	;kegg	D00764;	;formula	C35H62N4O4.2Br
chebi:100005				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-methoxybenzenesulfonamide		InChI=1S/C26H32N2O7S/c1-33-18-6-5-7-20(13-18)36(31,32)27-17-8-9-23-21(12-17)22-14-19(34-24(16-29)26(22)35-23)15-25(30)28-10-3-2-4-11-28/h5-9,12-13,19,22,24,26-27,29H,2-4,10-11,14-16H2,1H3/t19-,22-,24-,26+/m0/s1	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)N5CCCCC5	RXCSFWYPJHKPEM-CLKGCZJISA-N	516.609	C26H32N2O7S		chebi:35358		lincs	LSM-11384;	;formula	C26H32N2O7S
chebi:103988				5-ethyl-N3-(thiophen-2-ylmethylideneamino)-1,2,4-triazole-3,4-diamine		InChI=1S/C9H12N6S/c1-2-8-12-14-9(15(8)10)13-11-6-7-4-3-5-16-7/h3-6H,2,10H2,1H3,(H,13,14)	236.298	CCC1=NN=C(N1N)NN=CC2=CC=CS2	C9H12N6S	ZPURJGAZDHFZJW-UHFFFAOYSA-N				lincs	LSM-15343;	;formula	C9H12N6S
chebi:104003				4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide		548.723	C29H32N4O3S2	AVOROEGEYAGDGQ-UHFFFAOYSA-N	InChI=1S/C29H32N4O3S2/c1-21-9-14-26-27(19-21)37-29(30-26)33(17-6-16-31(2)3)28(34)23-10-12-25(13-11-23)38(35,36)32-18-15-22-7-4-5-8-24(22)20-32/h4-5,7-14,19H,6,15-18,20H2,1-3H3	CC1=CC2=C(C=C1)N=C(S2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCC5=CC=CC=C5C4				lincs	LSM-15357;	;formula	C29H32N4O3S2
chebi:128595				LSM-40149		InChI=1S/C29H35N3O5/c1-31-15-14-23-12-13-25(35-3)26(37-23)19-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23-,25-,26+/m0/s1	PPQNLGLVWDESKN-NLJWQWLVSA-N	CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	505.606	C29H35N3O5		chebi:24995		lincs	LSM-40149;	;formula	C29H35N3O5
chebi:44111				3-mercaptopropanoic acid		3MPA	3-thiopropionic acid	2-mercaptoethanecarboxylic acid	3-thiopropanoic acid	3-sulfanylpropanoic acid	3-mercaptopropanoic acid	3-thiolpropanoic acid	DKIDEFUBRARXTE-UHFFFAOYSA-N	BETA-MERCAPTOPROPIONIC ACID	beta-thiopropionic acid	C3H6O2S	InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)	3-thiohydracrylic acid	3-mercaptopropionic acid	OC(=O)CCS	beta-mercaptopropionic acid	106.14454		chebi:47871		cas	107-96-0;	;pdbechem	MPT;	;hmdb	HMDB41604;	;formula	C3H6O2S;	;gmelin	101294;	;beilstein	773807;	;metacyc	CPD-7673;	;pmid	19885720	3600189;	;reaxys	773807
chebi:89727				4-Ethyl-o-xylene		134.219	SBUYFICWQNHBCM-UHFFFAOYSA-N	2-Methyl-p-ethyltoluene	4-ethyl-1,2-dimethylbenzene	CCC1=CC=C(C)C(C)=C1	C10H14	InChI=1S/C10H14/c1-4-10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3				hmdb	HMDB59832;	;pmid	17314143;	;formula	C10H14
chebi:4445				desflurane		2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane	C3H2F6O	Desflurane	difluoromethyl 1,2,2,2-tetrafluoroethyl ether	1,1,1,2-tetrafluoro-2-(difluoromethoxy)ethane	InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H	168.03780	FC(F)OC(F)C(F)(F)F	DPYMFVXJLLWWEU-UHFFFAOYSA-N	Suprane	(+-)-2-difluoromethyl 1,2,2,2-tetrafluoroethyl ether				wikipedia	Desflurane;	;beilstein	7286887;	;kegg	C07519	D00546;	;formula	C3H2F6O;	;cas	57041-67-5;	;drugbank	DB01189
chebi:23325				clavicipitic acid		C16H18N2O2	CC(C)=CC1NC(Cc2c[nH]c3cccc1c23)C(O)=O	VZMAHZAQMKNJIG-UHFFFAOYSA-N	InChI=1S/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20)	6-(2-methylprop-1-en-1-yl)-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-4-carboxylic acid	270.32640				beilstein	554154	4706032;	;formula	C16H18N2O2
chebi:111643				1-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-cyclohexylurea		InChI=1S/C31H42N4O6/c1-20-15-35(21(2)18-36)30(37)25-14-24(33-31(38)32-23-7-5-4-6-8-23)10-12-26(25)41-29(20)17-34(3)16-22-9-11-27-28(13-22)40-19-39-27/h9-14,20-21,23,29,36H,4-8,15-19H2,1-3H3,(H2,32,33,38)/t20-,21-,29-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	C31H42N4O6	WHPNVWBFVYVCKA-WURXVLGASA-N	566.690				lincs	LSM-23057;	;formula	C31H42N4O6
chebi:75144				lactamide		CH3CH(OH)CONH2	alpha-hydroxypropionamide	alpha-hydroxypropanamide	CC(O)C(N)=O	DL-lactic acid amide	InChI=1S/C3H7NO2/c1-2(5)3(4)6/h2,5H,1H3,(H2,4,6)	C3H7NO2	89.09320	lactic acid amide	DL-lactamide	2-hydroxypropanamide	MeCH(OH)CONH2	SXQFCVDSOLSHOQ-UHFFFAOYSA-N	lactic amide	2-hydroxypropionamide		chebi:35681	chebi:29347		wikipedia	Lactamide;	;formula	C3H7NO2;	;cas	2043-43-8	65144-02-7;	;patent	US5756842	EP0773212	EP0945429;	;pmid	16679717;	;metacyc	CPD-13407;	;reaxys	506217
chebi:81457				L-Fucono-1,5-lactone		C[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@@H]1O	C6H10O5	ZVAHHEYPLKVJSO-RSJOWCBRSA-N	162.14060	InChI=1S/C6H10O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-5,7-9H,1H3/t2-,3+,4+,5-/m0/s1		chebi:24267		kegg	C18028;	;formula	C6H10O5
chebi:83458				N(4)-acetylsulfadiazine		InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1	292.31400	NJIZUWGMNCUKGU-UHFFFAOYSA-N	C12H12N4O3S	N(4)-Acetylsulfadiazine	N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide	4-acetylamino-N-pyrimidin-2-yl-benzenesulfonamide		chebi:35358	chebi:22160		cas	127-74-2;	;reaxys	286028;	;formula	C12H12N4O3S
chebi:87528				dihydromyrcenol		XSNQECSCDATQEL-UHFFFAOYSA-N	CC(CCCC(C)(C)O)C=C	InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3	C10H20O	2,6-dimethyloct-7-en-2-ol	156.26520		chebi:26878		cas	18479-58-8;	;pmid	22287404;	;formula	C10H20O;	;reaxys	1840872
chebi:118576				N-[(2S,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide		COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3	InChI=1S/C24H28N2O6S/c1-31-19-6-9-21(10-7-19)33(29,30)25-22-11-8-20(32-23(22)16-27)14-24(28)26-13-12-17-4-2-3-5-18(17)15-26/h2-11,20,22-23,25,27H,12-16H2,1H3/t20-,22-,23+/m0/s1	472.556	NCDVBILORYBSFZ-ACIOBRDBSA-N	C24H28N2O6S				lincs	LSM-30025;	;formula	C24H28N2O6S
chebi:63187				N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-cysteinamide		359.46800	LJVNUXJHJIYGQH-XFOUOXGESA-N	C13H21N5O3S2	InChI=1S/C13H21N5O3S2/c1-3-4-5-15-11(19)8(6-22)16-12(20)10(18-21-2)9-7-23-13(14)17-9/h7-8,22H,3-6H2,1-2H3,(H2,14,17)(H,15,19)(H,16,20)/b18-10-/t8-/m0/s1	CCCCNC(=O)[C@H](CS)NC(=O)C(=N/OC)\\c1csc(N)n1	N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-cysteinamide		chebi:36816	chebi:22475		pmid	21425867;	;formula	C13H21N5O3S2
chebi:30138				trihydridoaluminate(.1-)		30.00536	[AlH3](.-)	trihydridoaluminate(.1-)	AlH3	InChI=1S/Al.3H/q-1;;;	VCQUXTJZTDLELV-UHFFFAOYSA-N	AlH3(.-)	alumanuidyl	[H][Al-]([H])[H]				gmelin	404313;	;formula	AlH3
chebi:110013				LSM-21440		BFKPGMXAQGECHU-STSQHVNTSA-N	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)CC3=CC=CC=C3F)C)[C@@H](C)CO	InChI=1S/C25H32FN3O3/c1-5-8-19-11-21-24(27-12-19)32-23(17(2)13-29(25(21)31)18(3)16-30)15-28(4)14-20-9-6-7-10-22(20)26/h5-12,17-18,23,30H,13-16H2,1-4H3/t17-,18+,23+/m1/s1	C25H32FN3O3	441.539				lincs	LSM-21440;	;formula	C25H32FN3O3
chebi:94042				4-(4-butylcyclohexyl)benzoic acid		BFZJIPFMDIHKKI-UHFFFAOYSA-N	InChI=1S/C17H24O2/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19/h9-14H,2-8H2,1H3,(H,18,19)	260.372	CCCCC1CCC(CC1)C2=CC=C(C=C2)C(=O)O	C17H24O2		chebi:22723		lincs	LSM-4640;	;formula	C17H24O2
chebi:68387				flavalin D		C16H24O3	rel-(1S,5S,6S,7S,8S,9R)-9-methoxy-5,6,8-trimethyl-10-oxatricyclo[5.3.3.0(1,6)]tridec-2-en-13-one	InChI=1S/C16H24O3/c1-10-6-5-8-16-9-7-12(17)13(15(10,16)3)11(2)14(18-4)19-16/h5,8,10-11,13-14H,6-7,9H2,1-4H3/t10-,11-,13+,14+,15-,16+/m0/s1	264.36000	(1S*,4aS*,8S*,8aS*,10R*,11S*)-10-methoxy-8,8a,11-trimethyl-1,3,4,7,8,8a-hexahydro-2H-4a,1-(epoxyethano)naphthalen-2-one	FVTXNULUHYXYOE-BQAALJAISA-N	[H][C@@]12[C@H](C)[C@H](OC)O[C@@]3(CCC1=O)C=CC[C@H](C)[C@@]23C		chebi:3992	chebi:37407		pmid	21204521;	;formula	C16H24O3;	;reaxys	21306698
chebi:30253				carbon monosulfide		Carbon sulfide	InChI=1S/CS/c1-2	DXHPZXWIPWDXHJ-UHFFFAOYSA-N	Carbon monosulfide	[C-]#[S+]	44.07670	CS	sulfidocarbon	carbon monosulfide				cas	2944-05-0;	;beilstein	1697516	1918616;	;gmelin	648;	;formula	CS
chebi:65615				chamaejasmenin D		(2S*,2'S*,3S*,3'S*)-5,5',7-trihydroxy-2-(4-hydroxyphenyl)-7'-methoxy-2'-(4-methoxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-3,3'-bichromene-4,4'-dione	(+)-(3,3'-bi-4H-1-benzopyran)-4,4'-dione,2,2',3,3'-tetrahydro-5,5',7'-trihydroxy-7-methoxy-2-(4-methoxyphenyl)-2'-(4-hydroxyphenyl)	BFPJOJFVZXWMSM-QWWQXMGCSA-N	C32H26O10	570.54280	[H][C@@]1(Oc2cc(O)cc(O)c2C(=O)[C@@]1([H])[C@]1([H])C(=O)c2c(O)cc(OC)cc2O[C@]1([H])c1ccc(OC)cc1)c1ccc(O)cc1	InChI=1S/C32H26O10/c1-39-19-9-5-16(6-10-19)32-28(30(38)26-22(36)13-20(40-2)14-24(26)42-32)27-29(37)25-21(35)11-18(34)12-23(25)41-31(27)15-3-7-17(33)8-4-15/h3-14,27-28,31-36H,1-2H3/t27-,28-,31-,32-/m1/s1		chebi:25240	chebi:24697		reaxys	10140631;	;formula	C32H26O10;	;pmid	15997133
chebi:58638				4'''-demalonylsalvianin(1-)		3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)-7-oxidochromenium-5-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside	841.69850	C39H37O21	InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p-1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1	4'''-demalonylsalvianin	HWGACSBPJIKSNP-KMKFZPLVSA-M	O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@H]1O		chebi:35757		formula	C39H37O21
chebi:25198				dimercury(2+)		[Hg+][Hg+]	mercurous ion	Hg2(2+)	InChI=1S/2Hg/q2*+1	dimercury(2+) ion	dimercury(2+)	BGARROUSYWXSED-UHFFFAOYSA-N	dimercury(I) cation	Hg2	401.18000				gmelin	49273;	;formula	Hg2
chebi:109067				1,4-bis[(4-methoxy-2-methylphenyl)sulfonyl]-1,4-diazepane		InChI=1S/C21H28N2O6S2/c1-16-14-18(28-3)6-8-20(16)30(24,25)22-10-5-11-23(13-12-22)31(26,27)21-9-7-19(29-4)15-17(21)2/h6-9,14-15H,5,10-13H2,1-4H3	CC1=C(C=CC(=C1)OC)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)C3=C(C=C(C=C3)OC)C	468.590	RTJDFEULLVVMTR-UHFFFAOYSA-N	C21H28N2O6S2		chebi:35358		lincs	LSM-20465;	;formula	C21H28N2O6S2
chebi:95867				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylmethanesulfonamide		C17H31N5O5S	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C)N=N2)[C@@H](C)CO	417.525	PUHFBKBPROGAIN-OFQRWUPVSA-N	InChI=1S/C17H31N5O5S/c1-13-8-22(14(2)11-23)17(24)6-5-7-21-9-15(18-19-21)12-27-16(13)10-20(3)28(4,25)26/h9,13-14,16,23H,5-8,10-12H2,1-4H3/t13-,14-,16+/m0/s1		chebi:24995		lincs	LSM-7246;	;formula	C17H31N5O5S
chebi:93971				5-(1H-indol-3-ylmethylidene)-1-(1-naphthalenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione		C23H15N3O2S	GNMYBBZJYXAFKU-UHFFFAOYSA-N	C1=CC=C2C(=C1)C=CC=C2N3C(=O)C(=CC4=CNC5=CC=CC=C54)C(=O)NC3=S	InChI=1S/C23H15N3O2S/c27-21-18(12-15-13-24-19-10-4-3-8-16(15)19)22(28)26(23(29)25-21)20-11-5-7-14-6-1-2-9-17(14)20/h1-13,24H,(H,25,27,29)	397.451				lincs	LSM-4556;	;formula	C23H15N3O2S
chebi:122025				7-amino-5-(4-ethoxy-3-methoxyphenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile		340.334	CCOC1=C(C=C(C=C1)C2C(=C(OC3=C2C(=O)NC=N3)N)C#N)OC	C17H16N4O4	InChI=1S/C17H16N4O4/c1-3-24-11-5-4-9(6-12(11)23-2)13-10(7-18)15(19)25-17-14(13)16(22)20-8-21-17/h4-6,8,13H,3,19H2,1-2H3,(H,20,21,22)	IPGRMIBAUCIMNX-UHFFFAOYSA-N				lincs	LSM-33468;	;formula	C17H16N4O4
chebi:94873				N-[(3S,9S,10S)-9-[[[anilino(oxo)methyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		LCGKYSOTAAWDQI-CLFOAKAGSA-N	C36H52N4O6	636.823	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4	InChI=1S/C36H52N4O6/c1-25-22-40(26(2)24-41)35(43)31-21-30(37-34(42)28-14-7-5-8-15-28)18-19-32(31)46-27(3)13-11-12-20-45-33(25)23-39(4)36(44)38-29-16-9-6-10-17-29/h6,9-10,16-19,21,25-28,33,41H,5,7-8,11-15,20,22-24H2,1-4H3,(H,37,42)(H,38,44)/t25-,26-,27-,33+/m0/s1		chebi:24995		lincs	LSM-6092;	;formula	C36H52N4O6
chebi:2251				7,8-dihydromethanopterin		H2MPT	WTMBWYHMZCVPRJ-WJBIZLLUSA-N	InChI=1S/C30H43N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/t12-,13+,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1	1-[4-({(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]-1-deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}-alpha-D-ribofuranosyl)-D-ribitol	C30H43N6O16P	774.66680	C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)C1=Nc2c(N[C@H]1C)nc(N)[nH]c2=O	DHMPT	dihydromethanopterin				kegg	C05927;	;metacyc	CPD-10789;	;formula	C30H43N6O16P;	;pmid	12511515	15028691
chebi:126093				4-[[(6R,7S,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-4-yl]methyl]benzoic acid methyl ester		C22H23BrN2O4	DLNRXCNZCYEQJO-ZJOUEHCJSA-N	InChI=1S/C22H23BrN2O4/c1-29-22(28)16-4-2-14(3-5-16)10-24-11-18-21(15-6-8-17(23)9-7-15)19(13-26)25(18)20(27)12-24/h2-9,18-19,21,26H,10-13H2,1H3/t18-,19-,21-/m0/s1	COC(=O)C1=CC=C(C=C1)CN2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br	459.333				lincs	LSM-37660;	;formula	C22H23BrN2O4
chebi:110648				1-[(4S,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		XWLPDPDFVWQKHJ-OHUGHZGNSA-N	C28H39N5O5	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	525.641	InChI=1S/C28H39N5O5/c1-19-15-33(26(34)17-31(3)4)20(2)18-38-24-13-12-22(30-28(36)29-21-10-8-7-9-11-21)14-23(24)27(35)32(5)16-25(19)37-6/h7-14,19-20,25H,15-18H2,1-6H3,(H2,29,30,36)/t19-,20+,25-/m1/s1		chebi:24995		lincs	LSM-22093;	;formula	C28H39N5O5
chebi:62343				alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-Galp		C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-beta-D-galactose	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-Gal	DKMKTGYNNHUIAK-APPRESNTSA-N	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-D-galactopyranose	C26H45NO20	691.63020	InChI=1S/C26H45NO20/c1-6-12(32)16(36)19(39)25(41-6)47-22-21(46-24-11(27-7(2)31)15(35)13(33)8(3-28)43-24)14(34)9(4-29)44-26(22)45-20-10(5-30)42-23(40)18(38)17(20)37/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25-,26-/m0/s1	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose				formula	C26H45NO20
chebi:15832		chebi:15293	chebi:27219		urea-1-carboxylate		AVWRKZWQTYIKIY-UHFFFAOYSA-M	103.05690	(aminocarbonyl)carbamate	NC(=O)NC([O-])=O	C2H3N2O3	urea-1-carboxylate	InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)/p-1				um-bbd_compid	c0777;	;kegg	C01010;	;formula	C2H3N2O3
chebi:29158		chebi:13088	chebi:6196		Asp-tRNA(Asp)		Asp-tRNA(Asp)	L-Aspartyl-tRNA(Asp)	C14H22NO13PR2(C5H8O6PR)n		chebi:13253		kegg	C02984;	;formula	C14H22NO13PR2(C5H8O6PR)n
chebi:27523		chebi:27195	chebi:9865		undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-glutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine		C104H172N14O30P2	undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine	Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine		chebi:27194		kegg	C05891;	;formula	C104H172N14O30P2
chebi:65895				fattiviracin A1		InChI=1S/C81H150O28/c1-54(84)40-32-25-19-13-7-3-4-8-14-20-26-34-42-56(102-78-74(96)70(92)66(88)60(50-82)106-78)43-35-27-21-15-9-5-11-17-23-29-37-46-58-48-64(86)100-52-63-69(91)73(95)77(99)81(109-63)105-59(49-65(87)101-53-62-68(90)72(94)76(98)80(104-58)108-62)47-38-30-24-18-12-6-10-16-22-28-36-44-57(45-39-31-33-41-55(2)85)103-79-75(97)71(93)67(89)61(51-83)107-79/h54-63,66-85,88-99H,3-53H2,1-2H3/t54?,55?,56?,57?,58?,59?,60-,61-,62-,63-,66-,67-,68-,69-,70+,71+,72+,73+,74-,75-,76-,77-,78-,79-,80-,81-/m1/s1	YQYKMOMCJFNBBQ-MJSFJGRCSA-N	C81H150O28	CC(O)CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC1CC(=O)OC[C@H]2O[C@@H](OC(CCCCCCCCCCCCCC(CCCCCC(C)O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC(=O)OC[C@H]3O[C@@H](O1)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1572.04090		chebi:25106	chebi:22798		cas	214417-77-3;	;pmid	9918397	9820232;	;formula	C81H150O28;	;reaxys	8186205
chebi:125243				8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-8-oxooctanoic acid methyl ester		COC(=O)CCCCCCC(=O)NN=CC1=CC=CC=C1Cl	SBADATKSFALBBB-UHFFFAOYSA-N	324.803	C16H21ClN2O3	InChI=1S/C16H21ClN2O3/c1-22-16(21)11-5-3-2-4-10-15(20)19-18-12-13-8-6-7-9-14(13)17/h6-9,12H,2-5,10-11H2,1H3,(H,19,20)				lincs	LSM-36711;	;formula	C16H21ClN2O3
chebi:13769		chebi:34534		aminohydroquinone		Nc1cc(O)ccc1O	aminohydroquinone	125.12532	C6H7NO2	InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2	2-aminobenzene-1,4-diol	SBXKRBZKPQBLOD-UHFFFAOYSA-N				beilstein	2802548;	;formula	C6H7NO2
chebi:65595				caseargrewiin D		(2R,5S,8R,9R,10S,18R,19S)-18,19-diacetoxy-18,19-epoxy-2-hydroxy-cleroda-3,12-(Z),14-triene	InChI=1S/C24H34O6/c1-7-14(2)8-10-23(6)15(3)9-11-24-19(12-18(27)13-20(23)24)21(28-16(4)25)30-22(24)29-17(5)26/h7-8,12,15,18,20-22,27H,1,9-11,13H2,2-6H3/b14-8-/t15-,18+,20+,21+,22-,23-,24-/m1/s1	CLMGAZWYZXAAJO-FURQXPDPSA-N	418.52320	(1S,3R,5R,6aS,7R,8R,10aS)-5-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-1,3-diyl diacetate	C24H34O6	[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13CC[C@@H](C)[C@@]2(C)C\\C=C(\\C)C=C)OC(C)=O		chebi:35681	chebi:47622	chebi:37407		pmid	15730240;	;formula	C24H34O6;	;reaxys	15803795
chebi:128110				1-[(2R,3R)-1-acetyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-phenylethanone		InChI=1S/C22H24N2O3/c1-16(26)24-19(13-25)21(18-10-6-3-7-11-18)22(24)14-23(15-22)20(27)12-17-8-4-2-5-9-17/h2-11,19,21,25H,12-15H2,1H3/t19-,21+/m0/s1	CC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)CC3=CC=CC=C3)C4=CC=CC=C4)CO	WRQVGPWQOMBXQV-PZJWPPBQSA-N	C22H24N2O3	364.438				lincs	LSM-39666;	;formula	C22H24N2O3
chebi:36379				tubulosan		399.57114	C27H33N3	tubulosan	InChI=1S/C27H33N3/c1-2-18-17-30-14-12-19-7-3-4-8-21(19)26(30)16-20(18)15-25-27-23(11-13-28-25)22-9-5-6-10-24(22)29-27/h3-10,18,20,25-26,28-29H,2,11-17H2,1H3/t18-,20-,25+,26-/m0/s1	[H][C@]1(C[C@@]2([H])NCCc3c2[nH]c2ccccc32)C[C@]2([H])N(CCc3ccccc23)C[C@@H]1CC	AIZBUQBFRLEIBW-LXFCCGDJSA-N				formula	C27H33N3
chebi:30700				aquapentachloromolybdate(2-)		PDAWNPWQBLEMNY-UHFFFAOYSA-I	aquapentachloridomolybdate(III)	Cl5H2MoO	[MoCl5(OH2)](2-)	[H][O]([H])[Mo--](Cl)(Cl)(Cl)(Cl)Cl	InChI=1S/5ClH.Mo.H2O/h5*1H;;1H2/q;;;;;+3;/p-5	291.21878	aquapentachloridomolybdate(2-)				gmelin	184961;	;molbase	549;	;formula	Cl5H2MoO
chebi:123793				4,4,4-trifluoro-N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		622.720	C32H45F3N4O5	CWMFJYTZROJEEY-HZTMJRFTSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	InChI=1S/C32H45F3N4O5/c1-22-18-39(23(2)21-40)31(42)27-17-26(37-30(41)10-13-32(33,34)35)8-9-28(27)44-24(3)7-5-6-16-43-29(22)20-38(4)19-25-11-14-36-15-12-25/h8-9,11-12,14-15,17,22-24,29,40H,5-7,10,13,16,18-21H2,1-4H3,(H,37,41)/t22-,23+,24-,29+/m1/s1		chebi:24995		lincs	LSM-35235;	;formula	C32H45F3N4O5
chebi:83930				3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate		358.28210	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OCCCN	3-aminopropyl 2-acetamido-2-deoxy-alpha-D-glucopyranose-1-phosphate	2-acetamido-2-deoxy-alpha-D-glucopyranosyl 3-aminopropyl hydrogen phosphate	2-acetamido-1-O-[(3-aminopropoxy)(hydroxy)phosphoryl]-2-deoxy-alpha-D-glucopyranose	C11H23N2O9P	InChI=1S/C11H23N2O9P/c1-6(15)13-8-10(17)9(16)7(5-14)21-11(8)22-23(18,19)20-4-2-3-12/h7-11,14,16-17H,2-5,12H2,1H3,(H,13,15)(H,18,19)/t7-,8-,9-,10-,11-/m1/s1	CSFNIJGKDHLOAC-ISUQUUIWSA-N	N-acetyl-1-O-[(3-aminopropoxy)(hydroxy)phosphoryl]-alpha-D-glucosamine	3-aminopropyl 2-acetamido-2-deoxy-alpha-D-glucopyranosyl hydrogen phosphate				pmid	25383107;	;formula	C11H23N2O9P
chebi:106056				2-anilino-5-[(1-methyl-2-pyrrolyl)methylidene]-4-thiazolone		InChI=1S/C15H13N3OS/c1-18-9-5-8-12(18)10-13-14(19)17-15(20-13)16-11-6-3-2-4-7-11/h2-10H,1H3,(H,16,17,19)	C15H13N3OS	LCISGORPEYFNGS-UHFFFAOYSA-N	CN1C=CC=C1C=C2C(=O)N=C(S2)NC3=CC=CC=C3	283.350				lincs	LSM-17417;	;formula	C15H13N3OS
chebi:129930				N-[[(2R,3R)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		YYTHOJUCWCOVJK-LOYIFYEOSA-N	InChI=1S/C30H43N3O4/c1-21-18-33(22(2)20-34)30(36)26-16-24(15-14-23-10-6-4-7-11-23)17-31-28(26)37-27(21)19-32(3)29(35)25-12-8-5-9-13-25/h16-17,21-23,25,27,34H,4-13,18-20H2,1-3H3/t21-,22-,27+/m1/s1	509.681	C30H43N3O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@H]1CN(C)C(=O)C4CCCCC4)[C@H](C)CO		chebi:35618		lincs	LSM-41481;	;formula	C30H43N3O4
chebi:71364				2-oxoglutaryl-CoA		InChI=1S/C26H40N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t14-,18-,19-,20?,24-/m1/s1	5'-O-[{[(4-{[3-({2-[(4-carboxy-2-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)	895.61700	QYHKIXYHXCJHTR-XBTRWLRFSA-N	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=O)CCC(O)=O	4-carboxy-2-oxobutanoyl-CoA	C26H40N7O20P3S		chebi:17984		metacyc	CPD-14112;	;formula	C26H40N7O20P3S
chebi:57314				(2S)-2-methylacyl-CoA(4-)		818.55800	(2S)-2-methylacyl-CoA	C[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C24H35N7O17P3SR		chebi:58342		formula	C24H35N7O17P3SR
chebi:31484				Diflucortolone valerate		Diflucortolone valerate	C27H36F2O5				cas	59198-70-8;	;kegg	D01764;	;formula	C27H36F2O5
chebi:65658				cordyheptapeptide A		880.08250	(6S,9S,12S,15S,18R,23aS)-6,18-dibenzyl-12-[(2S)-butan-2-yl]-9-(4-hydroxybenzyl)-15-isobutyl-2,8,17-trimethylhexadecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosine-1,4,7,10,13,16,19-heptone	cyclo(N-methylglycyl-L-phenylalanyl-N-methyl-L-tyrosyl-L-isoleucyl-L-leucyl-N-methyl-D-phenylalanyl-L-prolyl)	ZXPWAGZHBVVLJM-PPLXTMPISA-N	[H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@]2([H])CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)CC	C49H65N7O8	InChI=1S/C49H65N7O8/c1-8-32(4)43-45(60)51-37(26-31(2)3)46(61)55(7)41(29-34-18-13-10-14-19-34)49(64)56-25-15-20-39(56)48(63)53(5)30-42(58)50-38(27-33-16-11-9-12-17-33)47(62)54(6)40(44(59)52-43)28-35-21-23-36(57)24-22-35/h9-14,16-19,21-24,31-32,37-41,43,57H,8,15,20,25-30H2,1-7H3,(H,50,58)(H,51,60)(H,52,59)/t32-,37-,38-,39-,40-,41+,43-/m0/s1		chebi:24613		pmid	17887724	16499340;	;formula	C49H65N7O8;	;reaxys	11237468
chebi:72092				phosphatidylserine 44:0(1-)		C50H97NO10P	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS(44:0)	PS 44:0	903.2796	phosphatidylserine(44:0)		chebi:57262		formula	C50H97NO10P
chebi:70555				(-)-(4S,5S,10R)-12,18-dihydroxyabieta-8,11,13-trien-20-oic acid-18,20-lactone		12-hydroxy-19,20-epoxyabieta-8,11,13-trien-20-one	CC(C)c1cc2CC[C@H]3[C@]4(C)CCC[C@]3(C(=O)OC4)c2cc1O	InChI=1S/C20H26O3/c1-12(2)14-9-13-5-6-17-19(3)7-4-8-20(17,18(22)23-11-19)15(13)10-16(14)21/h9-10,12,17,21H,4-8,11H2,1-3H3/t17-,19+,20-/m0/s1	KNTYFIJHKBRRFL-SXLOBPIMSA-N	314.41860	C20H26O3		chebi:49193		pmid	20961093;	;formula	C20H26O3;	;reaxys	21097462
chebi:91430				N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide		InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)	398.475	C22H27FN4O2	WINHZLLDWRZWRT-UHFFFAOYSA-N	CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C				lincs	LSM-1176;	;formula	C22H27FN4O2
chebi:10362				beta-cryptoxanthin		C40H56O	beta-cryptoxanthin	cryptoxanthin	beta-Cryptoxanthin	InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1	DMASLKHVQRHNES-FKKUPVFPSA-N	552.87204	CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C	(3R)-beta,beta-caroten-3-ol				wikipedia	Cryptoxanthin;	;beilstein	2230123;	;kegg	C08591;	;hmdb	HMDB33844;	;formula	C40H56O;	;lipid_maps_instance	LMPR01070269;	;cas	472-70-8;	;reaxys	2230123;	;metacyc	CPD-7409;	;knapsack	C00000920;	;pmid	19703237	15386932
chebi:79919				5-(alpha-Phenylethyl)semioxamazide		207.22910	UQXPGBTUPFWHEF-UHFFFAOYSA-N	InChI=1S/C10H13N3O2/c1-7(8-5-3-2-4-6-8)12-9(14)10(15)13-11/h2-7H,11H2,1H3,(H,12,14)(H,13,15)	5-(alpha-Methylbenzyl)semioxamazide	C10H13N3O2	CC(NC(=O)C(=O)NN)c1ccccc1		chebi:22475		kegg	C15418;	;formula	C10H13N3O2
chebi:114633				5-ethyl-2-[[oxo-(3,4,5-trimethoxyphenyl)methyl]amino]-3-thiophenecarboxylic acid ethyl ester		CCC1=CC(=C(S1)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)OCC	393.456	InChI=1S/C19H23NO6S/c1-6-12-10-13(19(22)26-7-2)18(27-12)20-17(21)11-8-14(23-3)16(25-5)15(9-11)24-4/h8-10H,6-7H2,1-5H3,(H,20,21)	C19H23NO6S	NJAUWUHPIUZCDO-UHFFFAOYSA-N		chebi:22702		lincs	LSM-26095;	;formula	C19H23NO6S
chebi:114200				2-[[1-oxo-3-(4-pentylphenyl)prop-2-enyl]amino]benzoic acid		337.413	InChI=1S/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)	CCCCCC1=CC=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O	C21H23NO3	GAMRBCZMOOMBSQ-UHFFFAOYSA-N		chebi:48470	chebi:23247		lincs	LSM-25657;	;formula	C21H23NO3
chebi:98463				(3S,6aS,8R,10aS)-8-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-hydroxy-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		InChI=1S/C26H40N4O5/c1-2-11-27-26(33)30-16-21(31)17-34-18-24-23(30)9-8-22(35-24)13-25(32)28-20-10-12-29(15-20)14-19-6-4-3-5-7-19/h3-7,20-24,31H,2,8-18H2,1H3,(H,27,33)(H,28,32)/t20-,21+,22-,23+,24-/m1/s1	C26H40N4O5	CCCNC(=O)N1C[C@@H](COC[C@@H]2[C@@H]1CC[C@@H](O2)CC(=O)N[C@@H]3CCN(C3)CC4=CC=CC=C4)O	WWAGOAOIMIOBRQ-QWQGWLCTSA-N	488.621				lincs	LSM-9842;	;formula	C26H40N4O5
chebi:132081				17-oxoresolvin D1(1-)		C(\\CCC([O-])=O)=C\\C[C@@H]([C@@H](\\C=C\\C=C\\C=C/C=C/C(C/C=C\\CC)=O)O)O	C22H29O5	InChI=1S/C22H30O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,20-21,24-25H,2,13-14,17-18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t20-,21+/m1/s1	17-oxo-(7S,8R)-dihydroxy-(4Z,9E,11E,13Z,15E,19Z)-docosahexaenoate	17-oxo-RvD1(1-)	(4Z,7S,8R,9E,11E,13Z,15E,19Z)-7,8-dihydroxy-17-oxodocosa-4,9,11,13,15,19-hexaenoate	373.463	UKRCOMRGFCFHQM-VPHBCXEASA-M		chebi:76567	chebi:59835	chebi:59836	chebi:57560		pmid	17244615;	;formula	C22H29O5
chebi:67545				cochinchinoxanthone		CC(C)=CC[C@]12OC(C)(C)[C@H]3C[C@H](C=C4C(=O)c5c(O)cc(O)cc5O[C@]134)C2=O	396.43310	XCRBRZWMQVMPIY-OJVGWFQVSA-N	C23H24O6	InChI=1S/C23H24O6/c1-11(2)5-6-22-20(27)12-7-14-19(26)18-15(25)9-13(24)10-16(18)28-23(14,22)17(8-12)21(3,4)29-22/h5,7,9-10,12,17,24-25H,6,8H2,1-4H3/t12-,17+,22+,23-/m0/s1	(1S,3aR,5R,12aR)-8,10-dihydroxy-3,3-dimethyl-1-(3-methylbut-2-en-1-yl)-3,3a,4,5-tetrahydro-7H-1,5-methanofuro[3,4-d]xanthene-7,13-dione		chebi:3992	chebi:37407		pmid	21428375;	;formula	C23H24O6;	;reaxys	21559758
chebi:117142				2-methyl-3-nitro-N-[4-[[(1-oxopropylamino)-sulfanylidenemethyl]amino]phenyl]benzamide		CCC(=O)NC(=S)NC1=CC=C(C=C1)NC(=O)C2=C(C(=CC=C2)[N+](=O)[O-])C	C18H18N4O4S	KSBSEHKCZSRISC-UHFFFAOYSA-N	386.427	InChI=1S/C18H18N4O4S/c1-3-16(23)21-18(27)20-13-9-7-12(8-10-13)19-17(24)14-5-4-6-15(11(14)2)22(25)26/h4-10H,3H2,1-2H3,(H,19,24)(H2,20,21,23,27)		chebi:22702		lincs	LSM-28591;	;formula	C18H18N4O4S
chebi:67068				phosphatidylcholine O-38:3		[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	PC(O-38:3)	phosphatidylcholine(O-38:3)	C46H88NO7P	797.62980	PC O-38:3	GPCho(O-38:3)		chebi:68489		formula	C46H88NO7P
chebi:117554				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C22H30N2O6/c1-28-7-6-23-20(26)11-15-10-17-16-9-14(24-21(27)8-13-2-3-13)4-5-18(16)30-22(17)19(12-25)29-15/h4-5,9,13,15,17,19,22,25H,2-3,6-8,10-12H2,1H3,(H,23,26)(H,24,27)/t15-,17-,19+,22+/m1/s1	418.484	C22H30N2O6	COCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4	HRBYSLULMJVYNQ-XUAYLNFESA-N				lincs	LSM-29003;	;formula	C22H30N2O6
chebi:63002				1-O-(3-deoxy-alpha-D-galactopyranosyl)-N-hexacosanoylsphinganine		3',4''-deoxy-alpha-GalCer	3-deoxy-Galalpha-Cer(d18:0/26:0)	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)C[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	C50H99NO7	N-{(2S,3R)-1-[(3-deoxy-alpha-D-galactopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide	XFTWWKOPEFGPIP-AYIWZJAFSA-N	InChI=1S/C50H99NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-49(56)51-44(43-57-50-47(55)41-46(54)48(42-52)58-50)45(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h44-48,50,52-55H,3-43H2,1-2H3,(H,51,56)/t44-,45+,46+,47+,48+,50-/m0/s1	826.32360	N-{(2S,3R)-1-[(3-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide	(2S,3R)-1-(3''-deoxy-alpha-D-galactopyranosyl)-2-hexacosanoylaminooctadecane-3-ol		chebi:60451		pmid	21376639	19535248;	;formula	C50H99NO7;	;reaxys	20130151
chebi:128960				(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-2-(2-pyridinylmethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C28H37N5O3	491.626	InChI=1S/C28H37N5O3/c1-4-12-30-27(35)32-14-10-28(11-15-32)19-33(17-20-7-5-6-13-29-20)24(18-34)26-25(28)22-9-8-21(36-3)16-23(22)31(26)2/h5-9,13,16,24,34H,4,10-12,14-15,17-19H2,1-3H3,(H,30,35)/t24-/m1/s1	GCFGKWSXVSFDQR-XMMPIXPASA-N	CCCNC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CC=CC=N5				lincs	LSM-40512;	;formula	C28H37N5O3
chebi:72096				phosphatidylserine 44:4(1-)		phosphatidylserine(44:4)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS 44:4	895.2161	C50H89NO10P	PS(44:4)		chebi:57262		formula	C50H89NO10P
chebi:17621		chebi:21127	chebi:13317	chebi:4960	chebi:42587		FMN		C17H21N4O9P	riboflavin 5'-phosphate	Riboflavin-5-phosphate	Flavin mononucleotide	FLAVIN MONONUCLEOTIDE	InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1	456.344	riboflavin monophosphate	C12=NC(NC(C1=NC=3C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)=CC(=C(C3)C)C)=O)=O	FMN	riboflavin 5'-(dihydrogen phosphate)	riboflavine dihydrogen phosphate	riboflavin 5'-monophosphate	FVTCRASFADXXNN-SCRDCRAPSA-N	1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol		chebi:24041		wikipedia	Flavin_mononucleotide;	;pdbechem	FMN;	;kegg	C00061;	;formula	C17H21N4O9P;	;cas	146-17-8;	;patent	US2535385	US2740775	US2610179	US3118876;	;knapsack	C00019686;	;pmid	23500531	23570607	13973054;	;beilstein	68086;	;hmdb	HMDB01520;	;come	MOL000043;	;gmelin	477717;	;drugbank	DB03247;	;reaxys	68086
chebi:91404				N-[5-[[5-[(4-acetyl-1-piperazinyl)-oxomethyl]-4-methoxy-2-methylphenyl]thio]-2-thiazolyl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide		ZHXNIYGJAOPMSO-UHFFFAOYSA-N	InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)	CC1=C(C=C(C(=C1)OC)C(=O)N2CCN(CC2)C(=O)C)SC3=CN=C(S3)NC(=O)C4=CC=C(C=C4)CNC(C)C(C)(C)C	623.832	C32H41N5O4S2		chebi:22702		lincs	LSM-1137;	;formula	C32H41N5O4S2
chebi:70089				1-[(2E,4E,10E)-10-(3,4-methylenedioxyphenyl)-2,4,10-undecatrienoyl]pyrrolidine		NYSPLUVUHIKYHV-AWHUYLLYSA-N	353.45470	InChI=1S/C22H27NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h4,6-8,11-14,17H,1-3,5,9-10,15-16,18H2/b6-4+,11-7+,12-8+	C22H27NO3	O=C(\\C=C\\C=C\\CCCC\\C=C\\c1ccc2OCOc2c1)N1CCCC1				pmid	21158422;	;formula	C22H27NO3
chebi:110353				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		441.478	C23H27N3O6	InChI=1S/C23H27N3O6/c1-30-13-22(29)26-15-2-3-19-17(8-15)18-9-16(31-20(12-27)23(18)32-19)10-21(28)25-11-14-4-6-24-7-5-14/h2-8,16,18,20,23,27H,9-13H2,1H3,(H,25,28)(H,26,29)/t16-,18-,20+,23+/m0/s1	DBZIBAKRSCOVBR-VSCJKUSUSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=NC=C4				lincs	LSM-21802;	;formula	C23H27N3O6
chebi:96101				1-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		C19H29BrN4O4	LKDAMHONCJEZRZ-ZENOOKHLSA-N	457.362	CCCNC(=O)N(C)C[C@H]1[C@H](CN(C(=O)C2=CC(=CN=C2O1)Br)[C@H](C)CO)C	InChI=1S/C19H29BrN4O4/c1-5-6-21-19(27)23(4)10-16-12(2)9-24(13(3)11-25)18(26)15-7-14(20)8-22-17(15)28-16/h7-8,12-13,16,25H,5-6,9-11H2,1-4H3,(H,21,27)/t12-,13+,16-/m0/s1		chebi:35618		lincs	LSM-7480;	;formula	C19H29BrN4O4
chebi:74235				isoindolin-1-one		isoindolin-1-one	O=C1NCc2ccccc12	1-oxo-isoindoline	PXZQEOJJUGGUIB-UHFFFAOYSA-N	2,3-dihydro-3-oxo-1H-isoindole	2,3-dihydro-1H-isoindol-1-one	InChI=1S/C8H7NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1-4H,5H2,(H,9,10)	dihydro-isoindol-1-one	C8H7NO	133.14730		chebi:74222		cas	480-91-1;	;reaxys	115010;	;formula	C8H7NO
chebi:17636		chebi:26740	chebi:9223	chebi:15101		sphingomyelin d18:1		O=P(OCC[N+](C)(C)C)(OC[C@H](NC(*)=O)[C@@H](/C=C/CCCCCCCCCCCCC)O)[O-]	N-acyl-4-sphingenyl-1-O-phosphorylcholines	Sphingomyelin	sphingomyelins	ceramide phosphocholine	C24H48N2O6PR	491.622	sphingomyelin		chebi:64583		kegg	C00550;	;pmid	3196084;	;formula	C24H48N2O6PR;	;lipid_maps_instance	LMSP03010000
chebi:127770				LSM-39327		C23H24FN3O3	InChI=1S/C23H24FN3O3/c1-2-3-15-4-6-16(7-5-15)22-19-12-26(13-21(29)27(19)20(22)14-28)23(30)25-18-10-8-17(24)9-11-18/h2-11,19-20,22,28H,12-14H2,1H3,(H,25,30)/t19-,20+,22+/m1/s1	409.454	PXSSOCWCVDYTEO-URVUXULASA-N	CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F				lincs	LSM-39327;	;formula	C23H24FN3O3
chebi:132957				N-acetylmethioninate		190.241	XUYPXLNMDZIRQH-UHFFFAOYSA-M	C7H12NO3S	Ac-Met(1-)	2-acetamido-4-(methylsulfanyl)butanoate	N-Ac-Met(1-)	CC(NC(C([O-])=O)CCSC)=O	N-acetylmethionine(1-)	InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1		chebi:35757		formula	C7H12NO3S
chebi:31995				Phenylpropanol		Phenylpropanol	1-Phenylpropanol	C9H12O				cas	93-54-9;	;kegg	D01470;	;formula	C9H12O
chebi:114407				3-(2-phenoxyethyl)-1,3-benzothiazol-2-one		PWFRUVAXYCWKLC-UHFFFAOYSA-N	InChI=1S/C15H13NO2S/c17-15-16(13-8-4-5-9-14(13)19-15)10-11-18-12-6-2-1-3-7-12/h1-9H,10-11H2	C1=CC=C(C=C1)OCCN2C3=CC=CC=C3SC2=O	271.336	C15H13NO2S				lincs	LSM-25867;	;formula	C15H13NO2S
chebi:8463				Pronethalol		Pronetalol	C15H19NO	CC(C)NCC(O)c1ccc2ccccc2c1	InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3	HRSANNODOVBCST-UHFFFAOYSA-N	Pronethalol	229.318				cas	54-80-8;	;lincs	LSM-5176;	;kegg	C11707;	;formula	C15H19NO
chebi:130812				N-[[(3S,9R,10R)-16-(benzenesulfonamido)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	671.770	QYHFPUZBYVVXLB-MSCBGTKOSA-N	C32H44F3N3O7S	InChI=1S/C32H44F3N3O7S/c1-22-19-38(23(2)21-39)31(41)27-18-25(36-46(42,43)26-11-6-5-7-12-26)13-14-28(27)45-24(3)10-8-9-17-44-29(22)20-37(4)30(40)15-16-32(33,34)35/h5-7,11-14,18,22-24,29,36,39H,8-10,15-17,19-21H2,1-4H3/t22-,23+,24+,29+/m1/s1		chebi:24995		lincs	LSM-42361;	;formula	C32H44F3N3O7S
chebi:107534				6-methyl-12-indolo[1,2-c]quinazolinamine		InChI=1S/C16H13N3/c1-10-18-13-8-4-2-6-11(13)16-15(17)12-7-3-5-9-14(12)19(10)16/h2-9H,17H2,1H3	CC1=NC2=CC=CC=C2C3=C(C4=CC=CC=C4N13)N	JXDDRDSPPIIJOQ-UHFFFAOYSA-N	C16H13N3	247.295				lincs	LSM-18890;	;formula	C16H13N3
chebi:118541				2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	VZQKOZAJNGTVKC-GSEOLPGOSA-N	C22H33N3O5	InChI=1S/C22H33N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-6,16,18-20,26H,7-15H2,1H3,(H,23,27)(H,24,28)/t16-,18+,19-,20-/m1/s1	419.515		chebi:22475		lincs	LSM-29990;	;formula	C22H33N3O5
chebi:29887				bromine trioxide		trioxidobromine(.)	127.90220	(BrO3)(.)	[O]Br(=O)=O	InChI=1S/BrO3/c2-1(3)4	bromine trioxide	BITCROISCRLZEJ-UHFFFAOYSA-N	BrO3(.)	BrO3				formula	BrO3
chebi:5711				Hexose-1,5-lactone		InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3?,4?,5?/m1/s1	C6H10O6	178.140	OC[C@H]1OC(=O)C(O)C(O)C1O	PHOQVHQSTUBQQK-UOJHMQKMSA-N	Hexose-1,5-lactone		chebi:24267		kegg	C02692;	;formula	C6H10O6
chebi:19837				3-(N(tele)-L-histidino)-L-tyrosine residue		C15H18N4O5	334.32738	1-(L-tyrosin-3-yl)-L-histidine residue		chebi:84076	chebi:83822		formula	C15H18N4O5
chebi:78025				mitoguazone(2+)		186.21720	MXWHMTNPTTVWDM-NXOFHUPFSA-P	InChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/p+2/b10-2+,11-3+	C\\C(\\C=N\\NC(N)=[NH2+])=N/NC(N)=[NH2+]	mitoguazone dication	[(1E,2E)-propane-1,2-diylidenedi(2E)hydrazin-1-yl-2-ylidene]bis(iminomethanaminium)	C5H14N8		chebi:60251		formula	C5H14N8
chebi:4284				D1927		D1927	InChI=1S/C21H36N4O5S/c1-12(2)11-13(18(28)24-17(20(30)22-6)21(3,4)5)23-19(29)14(31)9-10-25-15(26)7-8-16(25)27/h12-14,17,31H,7-11H2,1-6H3,(H,22,30)(H,23,29)(H,24,28)/t13-,14?,17?/m0/s1	C21H36N4O5S	JSAZXDIRFNTFPR-CBCUQQMYSA-N	456.601	CNC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCN1C(=O)CCC1=O)C(C)(C)C		chebi:16670		kegg	C11717;	;formula	C21H36N4O5S
chebi:122645				1-(2-methoxyphenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		470.562	DUFFUDYVDPDMOF-DGGJZMOXSA-N	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C	C25H34N4O5	InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-21-11-10-18(12-19(21)24(30)29(3)14-23(16)33-5)27-25(31)28-20-8-6-7-9-22(20)32-4/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17+,23+/m1/s1		chebi:24995		lincs	LSM-34088;	;formula	C25H34N4O5
chebi:81887				Jadomycin A		CC[C@H](C)[C@@H]1N2[C@@H](OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O)cccc2C1=O	AVMSKCRHMKXYOO-JNVIWZAMSA-N	Jadomycin B aglycon	C24H21NO6	InChI=1S/C24H21NO6/c1-4-11(3)19-24(30)31-23-13-8-10(2)9-15(27)16(13)18-20(25(19)23)22(29)17-12(21(18)28)6-5-7-14(17)26/h5-9,11,19,23,26-27H,4H2,1-3H3/t11-,19-,23-/m0/s1	419.42660				kegg	C18680;	;formula	C24H21NO6
chebi:101337				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(3-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenyl-1-piperazinyl)ethanone		InChI=1S/C28H37N3O7S/c1-36-23-8-5-9-25(16-23)39(34,35)31-18-22(32)19-37-20-27-26(31)11-10-24(38-27)17-28(33)30-14-12-29(13-15-30)21-6-3-2-4-7-21/h2-9,16,22,24,26-27,32H,10-15,17-20H2,1H3/t22-,24-,26+,27-/m0/s1	C28H37N3O7S	559.676	COC1=CC(=CC=C1)S(=O)(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)N4CCN(CC4)C5=CC=CC=C5)O	JIBJCGLYXNSLDN-IGSOQLKZSA-N				lincs	LSM-12702;	;formula	C28H37N3O7S
chebi:89072				PG(16:1(9Z)/20:4(5Z,8Z,11Z,14Z))		GPG(16:1n7/20:4n6)	1-(9Z-Hexadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-glycerol)	GPG(16:1w7/20:4w6)	GPG(36:5)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	C42H73O10P	Phosphatidylglycerol(16:1n7/20:4n6)	1-Palmitoleoyl-2-arachidonoyl-sn-glycero-3-phosphoglycerol	PG(16:1n7/20:4n6)	InChI=1S/C42H73O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,26,28,39-40,43-44H,3-10,12,15,19,21,23-25,27,29-38H2,1-2H3,(H,47,48)/b13-11-,16-14-,18-17-,22-20-,28-26-/t39-,40+/m0/s1	Phosphatidylglycerol(16:1w7/20:4w6)	PG(36:5)	Phosphatidylglycerol(36:5)	Phosphatidylglycerol(16:1/20:4)	GPG(16:1/20:4)	PG(16:1w7/20:4w6)	PG(16:1/20:4)	JJRJXJATUPOSGC-JHDARNQCSA-N	[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]phosphinic acid	768.998		chebi:17517		hmdb	HMDB10595;	;pmid	20671299;	;formula	C42H73O10P
chebi:111481				1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		BRYKRAAGJVMQDR-PBPSECFOSA-N	C25H32N4O6	InChI=1S/C25H32N4O6/c1-15-12-29(16(2)13-30)24(31)9-17-8-18(4-6-20(17)35-23(15)11-26-3)27-25(32)28-19-5-7-21-22(10-19)34-14-33-21/h4-8,10,15-16,23,26,30H,9,11-14H2,1-3H3,(H2,27,28,32)/t15-,16-,23+/m0/s1	484.546	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CNC)[C@@H](C)CO				lincs	LSM-22937;	;formula	C25H32N4O6
chebi:126659				(1R)-1'-[(2,5-difluorophenyl)methyl]-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		536.546	InChI=1S/C29H27F3N4O3/c1-39-21-7-8-22-24(11-21)34-27-25(13-37)36(28(38)33-20-5-2-18(30)3-6-20)16-29(26(22)27)14-35(15-29)12-17-10-19(31)4-9-23(17)32/h2-11,25,34,37H,12-16H2,1H3,(H,33,38)/t25-/m0/s1	C29H27F3N4O3	BJRYPPFZJFOGRI-VWLOTQADSA-N	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)CC5=C(C=CC(=C5)F)F)C(=O)NC6=CC=C(C=C6)F)CO				lincs	LSM-38222;	;formula	C29H27F3N4O3
chebi:99683				2-[(2S,4aS,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(dimethylamino)propyl]acetamide		482.596	CDAYNQARGBNMSE-QRFRQXIXSA-N	C22H34N4O6S	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)NCCCN(C)C	InChI=1S/C22H34N4O6S/c1-25(2)11-5-10-23-21(27)13-16-7-8-18-20(32-16)14-31-19-9-6-15(24-33(4,29)30)12-17(19)22(28)26(18)3/h6,9,12,16,18,20,24H,5,7-8,10-11,13-14H2,1-4H3,(H,23,27)/t16-,18-,20-/m0/s1		chebi:35358		lincs	LSM-11062;	;formula	C22H34N4O6S
chebi:100907				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C28H29N3O5	SNGIXDWGPLKZOT-DDMNXORRSA-N	487.548	InChI=1S/C28H29N3O5/c1-17(18-6-3-2-4-7-18)30-26(33)14-21-13-23-22-12-20(31-28(34)19-8-5-11-29-15-19)9-10-24(22)36-27(23)25(16-32)35-21/h2-12,15,17,21,23,25,27,32H,13-14,16H2,1H3,(H,30,33)(H,31,34)/t17-,21+,23-,25+,27+/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5				lincs	LSM-12281;	;formula	C28H29N3O5
chebi:91713				2-cyano-3-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide		286.207	InChI=1S/C12H9F3N2O3/c1-7(18)10(6-16)11(19)17-8-2-4-9(5-3-8)20-12(13,14)15/h2-5,10H,1H3,(H,17,19)	C12H9F3N2O3	XXNKCLVHOZOIOC-UHFFFAOYSA-N	CC(=O)C(C#N)C(=O)NC1=CC=C(C=C1)OC(F)(F)F		chebi:13248		lincs	LSM-1567;	;formula	C12H9F3N2O3
chebi:50463				deoxygulose		deoxygulose	deoxyguloses		chebi:23628		formula	
chebi:113214				1-[2-[(4-pentoxyphenyl)methylthio]ethyl]-3-phenylthiourea		HNLHVUNAGKSCKK-UHFFFAOYSA-N	C21H28N2OS2	InChI=1S/C21H28N2OS2/c1-2-3-7-15-24-20-12-10-18(11-13-20)17-26-16-14-22-21(25)23-19-8-5-4-6-9-19/h4-6,8-13H,2-3,7,14-17H2,1H3,(H2,22,23,25)	388.593	CCCCCOC1=CC=C(C=C1)CSCCNC(=S)NC2=CC=CC=C2				lincs	LSM-24625;	;formula	C21H28N2OS2
chebi:118975				2-fluoro-N-[(2S,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzamide		RDGNRWNQTDLRBG-AYOQOUSVSA-N	C22H29FN4O4	432.489	C1CCC(C1)(C2=CN(N=N2)CC[C@H]3CC[C@@H]([C@H](O3)CO)NC(=O)C4=CC=CC=C4F)O	InChI=1S/C22H29FN4O4/c23-17-6-2-1-5-16(17)21(29)24-18-8-7-15(31-19(18)14-28)9-12-27-13-20(25-26-27)22(30)10-3-4-11-22/h1-2,5-6,13,15,18-19,28,30H,3-4,7-12,14H2,(H,24,29)/t15-,18+,19-/m1/s1				lincs	LSM-30424;	;formula	C22H29FN4O4
chebi:91473				2-[2-hex-1-ynyl-6-(methylamino)-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol		InChI=1S/C17H23N5O4/c1-3-4-5-6-7-11-20-15(18-2)12-16(21-11)22(9-19-12)17-14(25)13(24)10(8-23)26-17/h9-10,13-14,17,23-25H,3-5,8H2,1-2H3,(H,18,20,21)	CCCCC#CC1=NC2=C(C(=N1)NC)N=CN2C3C(C(C(O3)CO)O)O	C17H23N5O4	361.396	KOCIMZNSNPOGOP-UHFFFAOYSA-N		chebi:26394		lincs	LSM-1233;	;formula	C17H23N5O4
chebi:110518				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		C23H27N3O5	InChI=1S/C23H27N3O5/c1-26(2)22(29)12-16-11-18-17-10-15(25-21(28)9-14-5-7-24-8-6-14)3-4-19(17)31-23(18)20(13-27)30-16/h3-8,10,16,18,20,23,27H,9,11-13H2,1-2H3,(H,25,28)/t16-,18+,20-,23-/m0/s1	425.478	MTNZWEPDKOJLIY-IRLNJFMJSA-N	CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4=CC=NC=C4				lincs	LSM-21965;	;formula	C23H27N3O5
chebi:74788				8-methyladenosine 5'-monophosphate		8-methyladenosine 5'-phosphate	8-methyl-AMP	8-methyladenosine 5'-(dihydrogen phosphate)	361.24780	Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	InChI=1S/C11H16N5O7P/c1-4-15-6-9(12)13-3-14-10(6)16(4)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3,5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1	C11H16N5O7P	JWZROMVIBJLGRQ-IOSLPCCCSA-N		chebi:37021		reaxys	944441;	;formula	C11H16N5O7P
chebi:114649				4-(4-chloroanilino)-3-pyridinesulfonamide		InChI=1S/C11H10ClN3O2S/c12-8-1-3-9(4-2-8)15-10-5-6-14-7-11(10)18(13,16)17/h1-7H,(H,14,15)(H2,13,16,17)	DYKKJJAURORKBH-UHFFFAOYSA-N	C11H10ClN3O2S	C1=CC(=CC=C1NC2=C(C=NC=C2)S(=O)(=O)N)Cl	283.735		chebi:35358		lincs	LSM-26111;	;formula	C11H10ClN3O2S
chebi:72039				phosphatidylserine 28:3(1-)		PS(28:3)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	phosphatidylserine(28:3)	C34H59NO10P	PS 28:3	672.8067		chebi:57262		formula	C34H59NO10P
chebi:113445				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C)N=N2)[C@@H](C)CO	C24H37N5O3	443.583	InChI=1S/C24H37N5O3/c1-18-8-5-6-9-21(18)13-27(4)15-23-19(2)12-29(20(3)16-30)24(31)10-7-11-28-14-22(17-32-23)25-26-28/h5-6,8-9,14,19-20,23,30H,7,10-13,15-17H2,1-4H3/t19-,20+,23+/m1/s1	RZJYZFKNZOCSJO-QTEQDKRBSA-N		chebi:24995		lincs	LSM-24855;	;formula	C24H37N5O3
chebi:123621				N-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-4-fluoro-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide		488.565	HABLAPXLJDLSLY-QZMQVMSPSA-N	C23H31F3N2O4S	InChI=1S/C23H31F3N2O4S/c1-16(23(32-4)14-27(3)13-18-11-20(25)7-10-22(18)26)12-28(17(2)15-29)33(30,31)21-8-5-19(24)6-9-21/h5-11,16-17,23,29H,12-15H2,1-4H3/t16-,17-,23+/m1/s1	C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@H](CN(C)CC2=C(C=CC(=C2)F)F)OC		chebi:35358		lincs	LSM-35063;	;formula	C23H31F3N2O4S
chebi:93824				3-(1H-indol-3-yl)-2-(methylamino)propanoic acid		CZCIKBSVHDNIDH-UHFFFAOYSA-N	218.252	C12H14N2O2	CNC(CC1=CNC2=CC=CC=C21)C(=O)O	InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)		chebi:33704		lincs	LSM-4361;	;formula	C12H14N2O2
chebi:122091				3-chloro-4-fluoro-N-(3-pyridinyl)-1-benzothiophene-2-carboxamide		C14H8ClFN2OS	C1=CC(=C2C(=C1)SC(=C2Cl)C(=O)NC3=CN=CC=C3)F	InChI=1S/C14H8ClFN2OS/c15-12-11-9(16)4-1-5-10(11)20-13(12)14(19)18-8-3-2-6-17-7-8/h1-7H,(H,18,19)	RLHIURWBOSZJQC-UHFFFAOYSA-N	306.744				lincs	LSM-33534;	;formula	C14H8ClFN2OS
chebi:119310				LSM-30759		NMPUNVMUZNPCOO-BOSRLCDASA-N	C32H37N3O5S	575.721	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C32H37N3O5S/c1-22-18-35(23(2)20-36)32(37)31-30(27-16-10-11-17-28(27)34(31)4)26-15-9-8-12-24(26)21-40-29(22)19-33(3)41(38,39)25-13-6-5-7-14-25/h5-17,22-23,29,36H,18-21H2,1-4H3/t22-,23-,29-/m0/s1		chebi:46867		lincs	LSM-30759;	;formula	C32H37N3O5S
chebi:117458				2-[(1R,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C21H22FNO7S	451.467	KRPAMDJISYPLOJ-QBGRRASTSA-N	COC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F	InChI=1S/C21H22FNO7S/c1-28-20(25)10-14-9-17-16-8-13(4-7-18(16)30-21(17)19(11-24)29-14)23-31(26,27)15-5-2-12(22)3-6-15/h2-8,14,17,19,21,23-24H,9-11H2,1H3/t14-,17-,19+,21+/m0/s1		chebi:35358		lincs	LSM-28907;	;formula	C21H22FNO7S
chebi:52936				Yo-Pro-1(2+)		3-methyl-2-[{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}methyl]-1,3-benzoxazol-3-ium	DWBLAOWJYNNBQB-UHFFFAOYSA-N	4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]quinolinium	[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)C)c2ccccc12	Yo-Pro-1 dication	Yo-Pro-1 cation	C24H29N3O	375.50660	InChI=1S/C24H29N3O/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21/h5-8,10-14,16,18H,9,15,17H2,1-4H3/q+2		chebi:35267		formula	C24H29N3O
chebi:77383				1,1-bis(phosphonic acid)		1,1-diphosphonic acids	1,1-diphosphonate	bis(phosphonic acid)	OP(O)(=O)C([*])([*])P(O)(O)=O	bisphosphonate	bisphosphonates	bis(phosphonic acid)s	diphosphonic acid	CH4O6P2R2	173.98640	1,1-diphosphonic acid	1,1-bis(phosphonic acid)s	1,1-diphosphonates				wikipedia	Bisphosphonate;	;formula	CH4O6P2R2
chebi:43643				N-[(4-\{2-[(6S)-2-amino-4-hydroxy-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl\}phenyl)carbonyl]-L-glutamic acid		[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)c1c([H])c([H])c(c([H])c1[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])N([H])c2nc(nc(O[H])c2C1([H])[H])N([H])[H])C(=O)O[H]	C21H25N5O6	[[[2-AMINO-5,6,7,8-TETRAHYDRO-4-HYDROXY-PYRIDO[2,3-D]PYRIMIDIN-6-YL]-ETHYL]-PHENYL]-CARBONYL-GLUTAMIC ACID	443.45330	ZUQBAQVRAURMCL-WFASDCNBSA-N	InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15-/m0/s1	N-[(4-{2-[(6S)-2-amino-4-hydroxy-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)carbonyl]-L-glutamic acid		chebi:21650		pdbechem	L24;	;formula	C21H25N5O6
chebi:156539				8-Phenylamino-naphthalene-1-sulfonic acid anion				chebi:36336		formula	
chebi:35420				pregnenolone sulfate		5-pregnen-3beta-ol-20-one sulfate	396.543	(3beta)-3-(sulfooxy)pregn-5-en-20-one	DIJBBUIOWGGQOP-QGVNFLHTSA-N	pregnenolone sulfate	20-oxopregn-5-en-3beta-yl hydrogen sulfate	InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1	C1[C@@]2([C@]3(CC[C@]4(C)[C@@H](C(C)=O)CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS(O)(=O)=O)[H])[H])[H])C	C21H32O5S	Pregnenolone sulfate		chebi:16158		cas	1247-64-9;	;beilstein	2632294;	;kegg	C18044;	;pmid	20797618;	;formula	C21H32O5S
chebi:25830				p-quinones		para-quinones	p-quinone		chebi:36141		
chebi:41749				[(2S,4S)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid		309.31788	[(2S,4S)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid	InChI=1S/C14H19N3O5/c15-10(7-18)13-16-11(14(22)17(13)6-12(20)21)5-8-1-3-9(19)4-2-8/h1-4,10-11,13,16,18-19H,5-7,15H2,(H,20,21)/t10-,11-,13-/m0/s1	IOOVFQXJDCDSOE-GVXVVHGQSA-N	C14H19N3O5	[H]OC(=O)C([H])([H])N1C(=O)[C@@]([H])(N([H])[C@]1([H])[C@@]([H])(N([H])[H])C([H])([H])O[H])C([H])([H])c1c([H])c([H])c(O[H])c([H])c1[H]	[4-(4-HYDROXY-BENZYL)-2-(2-HYDROXY-1-METHYL-ETHYL)-5-OXO-IMIDAZOLIDIN-1-YL]-ACETIC ACID		chebi:23981		pdbechem	CSY;	;formula	C14H19N3O5
chebi:7658				Nummularine F		CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)CN(C)C)Oc2ccc(cc2)\\C=C/NC1=O	C23H32N4O4	428.525	InChI=1S/C23H32N4O4/c1-5-15(2)20-22(29)24-12-10-16-6-8-17(9-7-16)31-18-11-13-27(19(28)14-26(3)4)21(18)23(30)25-20/h6-10,12,15,18,20-21H,5,11,13-14H2,1-4H3,(H,24,29)(H,25,30)/b12-10-/t15-,18-,20-,21-/m0/s1	JPEVGZLXTREPOA-WRFCVBCGSA-N	Nummularine F		chebi:23449		cas	58775-98-7;	;kegg	C10011;	;knapsack	C00002006;	;formula	C23H32N4O4
chebi:92296				4-methyl-N-[[4-[oxo-[4-(phenylmethyl)-1-piperazinyl]methyl]phenyl]methyl]benzenesulfonamide		C26H29N3O3S	463.594	ASPBUUVBTWTTAK-UHFFFAOYSA-N	InChI=1S/C26H29N3O3S/c1-21-7-13-25(14-8-21)33(31,32)27-19-22-9-11-24(12-10-22)26(30)29-17-15-28(16-18-29)20-23-5-3-2-4-6-23/h2-14,27H,15-20H2,1H3	CC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=C(C=C2)C(=O)N3CCN(CC3)CC4=CC=CC=C4		chebi:35358		lincs	LSM-2358;	;formula	C26H29N3O3S
chebi:130081				LSM-41631		C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21+,22-,23+/m0/s1	C25H35N3O6	KBGVHZBKJITMSF-UOXSANAJSA-N	473.563		chebi:24995		lincs	LSM-41631;	;formula	C25H35N3O6
chebi:126070				[(2S,3R)-2-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]-(2-pyridinyl)methanone		InChI=1S/C25H25N3O2/c29-16-22-23(20-11-5-2-6-12-20)25(28(22)15-19-9-3-1-4-10-19)17-27(18-25)24(30)21-13-7-8-14-26-21/h1-14,22-23,29H,15-18H2/t22-,23-/m1/s1	C25H25N3O2	399.486	C1C2(CN1C(=O)C3=CC=CC=N3)[C@@H]([C@H](N2CC4=CC=CC=C4)CO)C5=CC=CC=C5	AMLRGBIIZRJNRU-DHIUTWEWSA-N				lincs	LSM-37637;	;formula	C25H25N3O2
chebi:90711				20-hydroxylipoxin B4(1-)		20-hydroxy-lipoxin B4	InChI=1S/C20H32O6/c21-16-9-5-8-14-19(24)18(23)13-7-4-2-1-3-6-11-17(22)12-10-15-20(25)26/h1-4,6-7,11,13,17-19,21-24H,5,8-10,12,14-16H2,(H,25,26)/p-1/b3-1-,4-2+,11-6+,13-7+/t17-,18-,19+/m1/s1	(5S,6E,8Z,10E,12E,14R,15S)-5,14,15,20-tetrahydroxyicosa-6,8,10,12-tetraenoate	ZOMUODAIBQTYLE-CFQAQKEBSA-M	C20H31O6	367.457	C(\\C=C/C=C/C=C/[C@H]([C@H](CCCCCO)O)O)=C/[C@H](CCCC([O-])=O)O		chebi:67022	chebi:76307		pmid	15364545	9675028;	;formula	C20H31O6
chebi:88261				palmitoleoyl-containing glycerolipid		C(CCCCCCC/C=C\\CCCCCC)(=O)*	a (9Z)-hexadecenoyl-containing glycerolipid	237.401	C16H29OR		chebi:33308		formula	C16H29OR
chebi:19083				1-phenanthryl sulfate		1-phenanthryl sulfate	[O-]S(=O)(=O)Oc1cccc2c1ccc1ccccc21	C14H9O4S	KSLTXOSGWUKDQR-UHFFFAOYSA-M	273.28486	1-phenanthrylsulfate	InChI=1S/C14H10O4S/c15-19(16,17)18-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,(H,15,16,17)/p-1		chebi:25964		um-bbd_compid	c0535;	;formula	C14H9O4S
chebi:96333				(2R,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[2-(2-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=N3)O[C@H]1CN(C)CC4CCCC4)[C@@H](C)CO	C28H36N4O3	InChI=1S/C28H36N4O3/c1-20-16-32(21(2)19-33)28(34)25-14-23(11-12-24-10-6-7-13-29-24)15-30-27(25)35-26(20)18-31(3)17-22-8-4-5-9-22/h6-7,10,13-15,20-22,26,33H,4-5,8-9,16-19H2,1-3H3/t20-,21-,26-/m0/s1	CLQLHKYRPGBFMB-WOVHNISZSA-N	476.611		chebi:35618		lincs	LSM-7712;	;formula	C28H36N4O3
chebi:42165				N-\{[4-(4-phenylpiperidin-1-yl)phenyl]sulfonyl\}-L-tryptophan		N-{[4-(4-phenylpiperidin-1-yl)phenyl]sulfonyl}-L-tryptophan	503.61368	3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-PROPIONIC ACID	C28H29N3O4S		chebi:35358		pdbechem	DPS;	;formula	C28H29N3O4S
chebi:84952				7-demethylmitomycin B(2-)		333.29720	6-demethylmitomycin B	(1aS,8aR,8bS)-8-[(carbamoyloxy)methyl]-6,8a-dihydroxy-1,5-dimethyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-id-6-olate	LQVPZGHBDFKRML-LGRCCZASSA-M	C15H15N3O6	InChI=1S/C15H16N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23)13-7(17(13)2)3-18(9)15/h7,13,20,23H,3-4H2,1-2H3,(H2,16,22)/q-1/p-1/t7-,13-,15+,17?/m0/s1	CN1[C@H]2CN3C4=C([C-](COC(N)=O)[C@@]3(O)[C@@H]12)C(=O)C([O-])=C(C)C4=O				metacyc	CPD-17522;	;formula	C15H15N3O6
chebi:75408				sulindac sulfide		CSc1ccc(cc1)\\C=C1\\C(C)=C(CC(O)=O)c2cc(F)ccc12	LFWHFZJPXXOYNR-MFOYZWKCSA-N	InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-	C20H17FO2S	340.41100	{(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfanyl)benzylidene]-1H-inden-3-yl}acetic acid		chebi:35683	chebi:25384		pdbechem	SFI;	;hmdb	HMDB60614;	;formula	C20H17FO2S;	;cas	49627-27-2;	;patent	JP2005247807	NZ336035;	;pmid	21458423	23202471	23443799	23280445	21991341;	;reaxys	2950058
chebi:75508				5-bromo-4-chloro-3-indolyl phosphate		5-Bromo-4-chloro-3-indoxyl phosphate	C8H6BrClNO4P	5-bromo-4-chloro-1H-indol-3-yl dihydrogen phosphate	X-Phos	QRXMUCSWCMTJGU-UHFFFAOYSA-N	BCIP	OP(O)(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12	326.46800	InChI=1S/C8H6BrClNO4P/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14/h1-3,11H,(H2,12,13,14)	5-bromo-4-chloroindoxyl phosphate	5-Bcip				cas	38404-93-2;	;pmid	21222487	21153926	23486763	19768610	20575745	22676437;	;formula	C8H6BrClNO4P;	;reaxys	1483570
chebi:89525				PC(14:0/14:1(9Z))		GPCho(14:0/14:1)	PC(14:0/14:1)	GPCho(14:0/14:1n5)	Lecithin	PC(14:0/14:1n5)	GPCho(28:1)	PC(28:1)	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(14:0/14:1w5)	1-Myristoyl-2-myristoleoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(14:0/14:1)	InChI=1S/C36H70NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h13,15,34H,6-12,14,16-33H2,1-5H3/b15-13-/t34-/m1/s1	675.918	SNDOMDWDQRZWFS-NOLSVFIGSA-N	C36H70NO8P	PC(14:0/14:1w5)	Phosphatidylcholine(14:0/14:1n5)	trimethyl(2-{[(2R)-2-[(9Z)-tetradec-9-enoyloxy]-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)azanium	Phosphatidylcholine(28:1)	Phosphatidylcholine(14:0/14:1w5)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07867;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C36H70NO8P;	;pmid	24023812
chebi:130651				1-[(2R,3S)-3-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-1,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyethanone		COCC(=O)N1CC2(C1)[C@H]([C@@H](N2C(=O)COC)CO)C3=CC=C(C=C3)C4=CC(=CC=C4)F	InChI=1S/C24H27FN2O5/c1-31-12-21(29)26-14-24(15-26)23(20(11-28)27(24)22(30)13-32-2)17-8-6-16(7-9-17)18-4-3-5-19(25)10-18/h3-10,20,23,28H,11-15H2,1-2H3/t20-,23-/m0/s1	C24H27FN2O5	GYMYVWYUEUGNPR-REWPJTCUSA-N	442.481				lincs	LSM-42200;	;formula	C24H27FN2O5
chebi:121966				1-[4-(1-azepanyl)-3-fluorophenyl]-1-propanone		CCC(=O)C1=CC(=C(C=C1)N2CCCCCC2)F	InChI=1S/C15H20FNO/c1-2-15(18)12-7-8-14(13(16)11-12)17-9-5-3-4-6-10-17/h7-8,11H,2-6,9-10H2,1H3	249.324	FWEPWVLEYFZGBQ-UHFFFAOYSA-N	C15H20FNO		chebi:76224		lincs	LSM-33409;	;formula	C15H20FNO
chebi:69629				7beta,15alpha-dihydroxy-22(29)-hopene		rel-(7beta,15alpha)-hop-22(29)-ene-7,15-diol	C30H50O2	InChI=1S/C30H50O2/c1-18(2)19-12-15-27(5)20(19)16-24(31)29(7)21(27)10-11-22-28(6)14-9-13-26(3,4)23(28)17-25(32)30(22,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23+,24+,25+,27+,28-,29+,30+/m1/s1	442.71680	CC(=C)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@H](O)[C@@]12C	XBRFAHRUYQHJIX-WZJQXFIWSA-N				reaxys	21969320;	;formula	C30H50O2;	;pmid	21995505
chebi:127173				LSM-38734		C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21+,22+,23-/m1/s1	C25H35N3O6	KBGVHZBKJITMSF-CIGBUEHFSA-N	473.563		chebi:24995		lincs	LSM-38734;	;formula	C25H35N3O6
chebi:88007				3-oxooleoyl-CoA		1045.966	3-oxooleoyl-coenzyme A	(9Z)-3-oxooctadecenoyl-CoA	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(CCCCC/C=C\\CCCCCCCC)=O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	C39H66N7O18P3S	(9Z)-3-oxooctadecenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(9Z)-3-oxooctadecan-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	AVEYYKDEKGJVBU-BPMMELMSSA-N	InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11-12,25-26,28,32-34,38,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b12-11-/t28-,32-,33-,34+,38-/m1/s1		chebi:15489	chebi:51006	chebi:33184		formula	C39H66N7O18P3S
chebi:77185				1-palmityl-2-oleoyl-sn-glycerol		DG(O-16:0/18:1)	1-hexadecyl-2-(9Z)-octadecenoyl-sn-glycerol	(2S)-1-(hexadecyloxy)-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate	InChI=1S/C37H72O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(39)41-36(34-38)35-40-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36,38H,3-16,18,20-35H2,1-2H3/b19-17-/t36-/m0/s1	ZDRGKGZHXIWXJD-MEVCPPAWSA-N	1-O-hexadecyl-2-(9Z-octadecenoyl)-sn-glycerol	C37H72O4	580.96520	1-O-palmityl-2-oleoyl diglyceride	DG O-16:0/18:1(omega-9)	1-O-hexadecyl-2-(9Z)-octadecenoyl-sn-glycerol	DG(O-16:0/18:1(9Z))	CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC		chebi:52595		kegg	C13862;	;reaxys	10630942;	;formula	C37H72O4;	;lipid_maps_instance	LMGL02020001
chebi:91698				LSM-1547		431.486	C28H21N3O2	XQQREQRWWSPKLO-UHFFFAOYSA-N	InChI=1S/C28H21N3O2/c1-32-22-14-8-7-13-21(22)25-24-20-12-6-5-9-18(20)15-16-23(24)33-28-26(25)27(29)31(17-30-28)19-10-3-2-4-11-19/h2-17,25,29H,1H3	COC1=CC=CC=C1C2C3=C(C=CC4=CC=CC=C43)OC5=C2C(=N)N(C=N5)C6=CC=CC=C6				lincs	LSM-1547;	;formula	C28H21N3O2
chebi:131878				cholanic acid anion		cholanoic acid anions	cholanic acid anions		chebi:36235		formula	
chebi:111491				N-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		InChI=1S/C28H40N4O6S/c1-20-17-32(21(2)19-33)28(35)24-16-22(29-27(34)12-9-15-30(3)4)13-14-25(24)38-26(20)18-31(5)39(36,37)23-10-7-6-8-11-23/h6-8,10-11,13-14,16,20-21,26,33H,9,12,15,17-19H2,1-5H3,(H,29,34)/t20-,21+,26-/m0/s1	C28H40N4O6S	RYGUZWJSQXSRBK-UZINWLIJSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO	560.708		chebi:35358		lincs	LSM-22947;	;formula	C28H40N4O6S
chebi:121993				2-[5-(2-fluorophenyl)-2-tetrazolyl]-N-[2-(3-methylbutylamino)-2-oxoethyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide		478.563	CC(C)CCNC(=O)CN(C1=CC=CC2=C1CCCC2)C(=O)CN3N=C(N=N3)C4=CC=CC=C4F	InChI=1S/C26H31FN6O2/c1-18(2)14-15-28-24(34)16-32(23-13-7-9-19-8-3-4-10-20(19)23)25(35)17-33-30-26(29-31-33)21-11-5-6-12-22(21)27/h5-7,9,11-13,18H,3-4,8,10,14-17H2,1-2H3,(H,28,34)	FSBGJVDQCVGUAA-UHFFFAOYSA-N	C26H31FN6O2				lincs	LSM-33436;	;formula	C26H31FN6O2
chebi:112104				2-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CCC3=CC=CC=C3	YLSSHOUFIJNTGO-ISJBWFOZSA-N	InChI=1S/C28H39N3O5/c1-20-16-31(14-13-22-9-7-6-8-10-22)21(2)18-36-25-12-11-23(29-27(32)19-34-4)15-24(25)28(33)30(3)17-26(20)35-5/h6-12,15,20-21,26H,13-14,16-19H2,1-5H3,(H,29,32)/t20-,21-,26+/m0/s1	C28H39N3O5	497.627		chebi:24995		lincs	LSM-23517;	;formula	C28H39N3O5
chebi:96815				(8R,9S)-9-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C23H35N5O4	445.556	HYDPWGICXZADLJ-JBYIUTFZSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC(=CC=C3)O)N=N2)[C@H](C)CO	InChI=1S/C23H35N5O4/c1-17-11-28(18(2)15-29)23(31)8-5-9-27-13-20(24-25-27)16-32-22(17)14-26(3)12-19-6-4-7-21(30)10-19/h4,6-7,10,13,17-18,22,29-30H,5,8-9,11-12,14-16H2,1-3H3/t17-,18-,22-/m1/s1		chebi:24995		lincs	LSM-8194;	;formula	C23H35N5O4
chebi:34204				2,2',4,4'-tetrachlorobiphenyl		Clc1ccc(c(Cl)c1)-c1ccc(Cl)cc1Cl	2,2',4,4'-Tetrachlorobiphenyl	2,2',4,4'-Tetrachlorodiphenyl	PCB 47	QORAVNMWUNPXAO-UHFFFAOYSA-N	2,4,2',4'-Tetrachlorobiphenyl	1,1'-Biphenyl, 2,2',4,4'-tetrachloro-	InChI=1S/C12H6Cl4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H	291.98684	2,2',4,4'-tetrachloro-1,1'-biphenyl	C12H6Cl4		chebi:36720	chebi:23697		cas	2437-79-8;	;beilstein	2052543;	;kegg	C14247;	;formula	C12H6Cl4
chebi:122547				4-fluoro-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		479.567	InChI=1S/C23H30FN3O5S/c1-15-12-25-16(2)14-32-21-11-18(26-33(29,30)19-8-5-17(24)6-9-19)7-10-20(21)23(28)27(3)13-22(15)31-4/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16+,22+/m1/s1	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C	C23H30FN3O5S	VMJMIMLZIZXOHC-VVBPWWLESA-N		chebi:24995		lincs	LSM-33990;	;formula	C23H30FN3O5S
chebi:72384				lysophosphatidylethanolamine zwitterion 16:0		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	LPE 16:0	lysophosphatidylethanolamine (16:0)	C21H43NO7P	452.5446	LPE(16:0)		chebi:67274		formula	C21H43NO7P
chebi:111186				N-[2-(4-chlorophenoxy)ethyl]-5-(3,5-dimethyl-1-piperazinyl)-2-nitroaniline		C20H25ClN4O3	JPFRBOZKXOCNQU-UHFFFAOYSA-N	InChI=1S/C20H25ClN4O3/c1-14-12-24(13-15(2)23-14)17-5-8-20(25(26)27)19(11-17)22-9-10-28-18-6-3-16(21)4-7-18/h3-8,11,14-15,22-23H,9-10,12-13H2,1-2H3	404.891	CC1CN(CC(N1)C)C2=CC(=C(C=C2)[N+](=O)[O-])NCCOC3=CC=C(C=C3)Cl				lincs	LSM-22642;	;formula	C20H25ClN4O3
chebi:78171				monoalkenylglycero-3-phosphate(2-)		C3H5O6PR2	[O-]P([O-])(=O)OCC(CO[*])O[*]		chebi:78185		formula	C3H5O6PR2
chebi:118802				N-(cyclopropylmethyl)-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(1-methyl-4-imidazolyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		CN1C=C(N=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3CC3	JWTJGHMNSRUWKB-RDBSUJKOSA-N	InChI=1S/C16H24N4O5S/c1-20-8-16(18-10-20)26(23,24)19-13-5-4-12(25-14(13)9-21)6-15(22)17-7-11-2-3-11/h4-5,8,10-14,19,21H,2-3,6-7,9H2,1H3,(H,17,22)/t12-,13+,14+/m1/s1	384.452	C16H24N4O5S				lincs	LSM-30251;	;formula	C16H24N4O5S
chebi:128109				N-[[(2S,3S)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@H](C)CO	YQGAKIQJRGADCP-OSWQYVSFSA-N	InChI=1S/C28H34FN3O4/c1-18-15-32(19(2)17-33)28(35)24-13-22(20-8-5-4-6-9-20)14-30-26(24)36-25(18)16-31(3)27(34)21-10-7-11-23(29)12-21/h7-8,10-14,18-19,25,33H,4-6,9,15-17H2,1-3H3/t18-,19+,25+/m0/s1	495.587	C28H34FN3O4				lincs	LSM-39665;	;formula	C28H34FN3O4
chebi:104822				1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C31H44N4O7	InChI=1S/C31H44N4O7/c1-20-16-35(21(2)18-36)30(37)25-14-23(32-31(38)33-24-10-12-27-28(15-24)41-19-40-27)9-11-26(25)42-22(3)8-6-7-13-39-29(20)17-34(4)5/h9-12,14-15,20-22,29,36H,6-8,13,16-19H2,1-5H3,(H2,32,33,38)/t20-,21+,22-,29+/m0/s1	BFYBBBSDVFDXJC-CROAMNIPSA-N	584.705	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-16185;	;formula	C31H44N4O7
chebi:117831				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		UGHRLCJQQBYBPV-KWALNSLNSA-N	InChI=1S/C28H40N4O5/c1-19-17-32(20(2)18-33)28(35)24-15-23(31-27(34)22-10-12-30-13-11-22)8-9-25(24)37-21(3)7-5-6-14-36-26(19)16-29-4/h8-13,15,19-21,26,29,33H,5-7,14,16-18H2,1-4H3,(H,31,34)/t19-,20-,21+,26+/m0/s1	C28H40N4O5	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CNC	512.642		chebi:24995		lincs	LSM-29280;	;formula	C28H40N4O5
chebi:122470				2-[(2S,5R,6S)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(4-methoxyphenyl)methyl]acetamide		InChI=1S/C24H29N3O7/c1-31-17-5-2-15(3-6-17)12-25-23(29)11-18-7-8-19(22(13-28)34-18)27-24(30)26-16-4-9-20-21(10-16)33-14-32-20/h2-6,9-10,18-19,22,28H,7-8,11-14H2,1H3,(H,25,29)(H2,26,27,30)/t18-,19+,22+/m0/s1	C24H29N3O7	BXPDQGCNKCQIEP-NNMXDRDESA-N	COC1=CC=C(C=C1)CNC(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	471.504				lincs	LSM-33913;	;formula	C24H29N3O7
chebi:92815				2-[4-[[1-(3-ethoxycarbonylphenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid		C19H17N3O6	CCOC(=O)C1=CC(=CC=C1)N2C=CC=C2C=C3C(=O)N(C(=O)N3)CC(=O)O	InChI=1S/C19H17N3O6/c1-2-28-18(26)12-5-3-6-13(9-12)21-8-4-7-14(21)10-15-17(25)22(11-16(23)24)19(27)20-15/h3-10H,2,11H2,1H3,(H,20,27)(H,23,24)	ZGQDHCDIITWIRB-UHFFFAOYSA-N	383.356				lincs	LSM-3028;	;formula	C19H17N3O6
chebi:103374				1-[[(3R,9R,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		C33H49N5O6	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	YYAGCQUXHYGTOT-RPQPUBLWSA-N	611.773	InChI=1S/C33H49N5O6/c1-22(2)34-33(42)37(6)20-30-23(3)19-38(24(4)21-39)31(40)28-18-27(36-32(41)35-26-13-8-7-9-14-26)15-16-29(28)44-25(5)12-10-11-17-43-30/h7-9,13-16,18,22-25,30,39H,10-12,17,19-21H2,1-6H3,(H,34,42)(H2,35,36,41)/t23-,24+,25+,30-/m0/s1		chebi:24995		lincs	LSM-14718;	;formula	C33H49N5O6
chebi:86406				3-[(2-aminoethyl)thio]-6-ethyl-1-azabicyclo[3.2.0]heptan-7-one		InChI=1S/C10H18N2OS/c1-2-8-9-5-7(14-4-3-11)6-12(9)10(8)13/h7-9H,2-6,11H2,1H3	C10H18N2OS	214.32800	CCC1C2CC(CN2C1=O)SCCN	3-[(2-aminoethyl)sulfanyl]-6-ethyl-1-azabicyclo[3.2.0]heptan-7-one	LFNFBQLWCFOSII-UHFFFAOYSA-N		chebi:22327	chebi:35627		pmid	21263049;	;formula	C10H18N2OS
chebi:123791				1-(4-fluorophenyl)-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		535.611	InChI=1S/C29H34FN5O4/c1-19-15-35(20(2)18-36)28(37)25-14-24(33-29(38)32-23-6-4-22(30)5-7-23)8-9-26(25)39-27(19)17-34(3)16-21-10-12-31-13-11-21/h4-14,19-20,27,36H,15-18H2,1-3H3,(H2,32,33,38)/t19-,20-,27+/m1/s1	KYCDDKXJGAYPPP-DVHCVUMVSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	C29H34FN5O4				lincs	LSM-35233;	;formula	C29H34FN5O4
chebi:9330				sulfamic acid		InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)	sulphamidic acid	sulfamic acid	Sulfaminic acid	[S(NH2)O2(OH)]	97.09400	Sulfamic acid	amidohydroxidodioxidosulfur	H3NO3S	Aminosulfonic acid	sulphamic acid	NS(O)(=O)=O	IIACRCGMVDHOTQ-UHFFFAOYSA-N	Amidoschwefelsaeure	Imidosulfonic acid	sulfuramidic acid	Amidosulfuric acid	Sulfamidic acid	Sulfamidsaeure		chebi:35719		cas	5329-14-6;	;wikipedia	Sulfamic_acid;	;gmelin	25628;	;formula	H3NO3S;	;reaxys	3043314
chebi:94375				6,9-dimethyl-3-[6-(2-oxiranyl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone		InChI=1S/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)	GNYCTMYOHGBSBI-UHFFFAOYSA-N	436.503	CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C)CCCCCC(=O)C3CO3	C21H32N4O6		chebi:23449		lincs	LSM-5046;	;formula	C21H32N4O6
chebi:36412				19-norandrosterone		19-Noreoiandrosterone	19-Noretiocholanolone	3alpha-hydroxy-5alpha-estran-17-one	InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12+,13-,14+,15+,16-,18-/m0/s1	276.41372	UOUIARGWRPHDBX-CQZDKXCPSA-N	[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C(=O)CC[C@@]34[H])[C@@]1([H])CC[C@@H](O)C2	C18H28O2		chebi:19168		beilstein	3207262;	;cas	65556-19-6;	;formula	C18H28O2
chebi:46263				N-[(2Z)-5-(1-methylethyl)-1,3-thiazol-2(3H)-ylidene]-2-pyridin-3-ylacetamide		261.34382	N-(5-ISOPROPYL-THIAZOL-2-YL)-2-PYRIDIN-3-YL-ACETAMIDE	N-[(2Z)-5-(1-methylethyl)-1,3-thiazol-2(3H)-ylidene]-2-pyridin-3-ylacetamide	WQZOOPQQADNJEG-UHFFFAOYSA-N	C13H15N3OS	InChI=1S/C13H15N3OS/c1-9(2)11-8-15-13(18-11)16-12(17)6-10-4-3-5-14-7-10/h3-5,7-9H,6H2,1-2H3,(H,15,16,17)	[H]c1nc([H])c(c([H])c1[H])C([H])([H])C(=O)N=c1sc(c([H])n1[H])C([H])(C([H])([H])[H])C([H])([H])[H]				pdbechem	U73;	;formula	C13H15N3OS
chebi:43064		chebi:34793		hydroxyflutamide		YPQLFJODEKMJEF-UHFFFAOYSA-N	292.21133	InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)	Hydroxyflutamide	[H]OC(C(=O)N([H])c1c([H])c([H])c(c(c1[H])C(F)(F)F)[N+]([O-])=O)(C([H])([H])[H])C([H])([H])[H]	C11H11F3N2O4	2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide	HYDROXYFLUTAMIDE		chebi:13248		cas	52806-53-8;	;pdbechem	HFT;	;kegg	C14204;	;formula	C11H11F3N2O4
chebi:117388				2-[(1R,3R,4aS,9aR)-6-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		InChI=1S/C22H21NO8/c24-9-19-21-15(7-13(30-19)8-20(25)26)14-6-12(2-4-16(14)31-21)23-22(27)11-1-3-17-18(5-11)29-10-28-17/h1-6,13,15,19,21,24H,7-10H2,(H,23,27)(H,25,26)/t13-,15+,19-,21-/m1/s1	427.405	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)O	FNDPGVQZUOXHHT-DIZIXXEVSA-N	C22H21NO8				lincs	LSM-28837;	;formula	C22H21NO8
chebi:29226				iodate		174.90267	InChI=1S/HIO3/c2-1(3)4/h(H,2,3,4)/p-1	IO3	iodate	IO3(-)	[IO3](-)	trioxidoiodate(1-)	[O-]I(=O)=O	ICIWUVCWSCSTAQ-UHFFFAOYSA-M				cas	15454-31-6;	;gmelin	1676;	;formula	IO3
chebi:93765				LSM-4272		WYQIPCUPNMRAKP-UHFFFAOYSA-O	C1=CC=C2C(=C1)C3=C(N2)C4=[N+](C=C3)C5=CC=CC=C5C4=O	C18H11N2O	InChI=1S/C18H10N2O/c21-18-13-6-2-4-8-15(13)20-10-9-12-11-5-1-3-7-14(11)19-16(12)17(18)20/h1-10H/p+1	271.293				lincs	LSM-4272;	;formula	C18H11N2O
chebi:115446				4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoic acid methyl ester		InChI=1S/C17H20N2O4/c1-23-14(20)13-7-5-12(6-8-13)11-19-15(21)17(18-16(19)22)9-3-2-4-10-17/h5-8H,2-4,9-11H2,1H3,(H,18,22)	C17H20N2O4	316.352	COC(=O)C1=CC=C(C=C1)CN2C(=O)C3(CCCCC3)NC2=O	ZJSOEFXABVVYCZ-UHFFFAOYSA-N				lincs	LSM-26903;	;formula	C17H20N2O4
chebi:82119				Dimefox		PGJBQBDNXAZHBP-UHFFFAOYSA-N	C4H12FN2OP	154.12300	CN(C)P(F)(=O)N(C)C	InChI=1S/C4H12FN2OP/c1-6(2)9(5,8)7(3)4/h1-4H3				cas	115-26-4;	;kegg	C18980;	;formula	C4H12FN2OP
chebi:59513		chebi:57796		monodehydro-L-ascorbate(1-)		monodehydroascorbate anion	[(2R)-2-(1,2-dihydroxyethyl)-4-oxido-5-oxo-2,5-dihydrofuran-3-yl]oxidanyl	174.10820	C6H6O6	monodehydro-L-ascorbate radical	LHFJOBMTAJJOTB-JLAZNSOCSA-M	InChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10H,1H2/p-1/t2-,5+/m0/s1	[H][C@@]1(OC(=O)C([O-])=C1[O])[C@@H](O)CO				formula	174.10820	C6H6O6
chebi:106378				N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		InChI=1S/C24H33N5O5S/c1-6-7-8-9-19-10-20-23(25-11-19)34-21(17(2)12-29(24(20)31)18(3)15-30)13-28(5)35(32,33)22-14-27(4)16-26-22/h10-11,14,16-18,21,30H,6-7,12-13,15H2,1-5H3/t17-,18+,21-/m1/s1	503.616	CCCC#CC1=CC2=C(N=C1)O[C@@H]([C@@H](CN(C2=O)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C	YVOLCZAPMPCUFP-LVCYWYKZSA-N	C24H33N5O5S		chebi:35618		lincs	LSM-17737;	;formula	C24H33N5O5S
chebi:91805				LSM-1707		InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25?,27-,28+,29+,34-,35+/m1/s1	C35H41N5O5	CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CC6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C	611.732	DEQITUUQPICUMR-DLVWBKJWSA-N				lincs	LSM-1707;	;formula	C35H41N5O5
chebi:100773				N-[(3-fluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]-2-oxanyl]acetamide		466.525	ZNMNRMGCWQWZTD-WSTZPKSXSA-N	COC1=CC=CC=C1S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=CC=C3)F	C22H27FN2O6S	InChI=1S/C22H27FN2O6S/c1-30-19-7-2-3-8-21(19)32(28,29)25-18-10-9-17(31-20(18)14-26)12-22(27)24-13-15-5-4-6-16(23)11-15/h2-8,11,17-18,20,25-26H,9-10,12-14H2,1H3,(H,24,27)/t17-,18+,20-/m1/s1				lincs	LSM-12147;	;formula	C22H27FN2O6S
chebi:15984		chebi:20459	chebi:1916	chebi:12036		N-(4-nitrophenyl)-3-oxovalidamine		OC[C@H]1C[C@H](Nc2ccc(cc2)[N+]([O-])=O)[C@H](O)C(=O)[C@@H]1O	p-Nitrophenyl-3-ketovalidamine	InChI=1S/C13H16N2O6/c16-6-7-5-10(12(18)13(19)11(7)17)14-8-1-3-9(4-2-8)15(20)21/h1-4,7,10-12,14,16-18H,5-6H2/t7-,10+,11-,12+/m1/s1	(2R,3R,5S,6S)-2,6-dihydroxy-3-(hydroxymethyl)-5-[(4-nitrophenyl)amino]cyclohexanone	4-Nitrophenyl-3-ketovalidamine	C13H16N2O6	JYWZXKMMEIJNKK-IGCXTIMSSA-N	296.27590	N-(4-Nitrophenyl)-3-ketovalidamine		chebi:3992		kegg	C03995;	;formula	C13H16N2O6
chebi:110718				N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C25H38N4O6	InChI=1S/C25H38N4O6/c1-17-13-29(24(31)15-28-8-10-34-11-9-28)18(2)16-35-22-12-20(26-19(3)30)6-7-21(22)25(32)27(4)14-23(17)33-5/h6-7,12,17-18,23H,8-11,13-16H2,1-5H3,(H,26,30)/t17-,18-,23-/m0/s1	490.593	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN3CCOCC3	LEPGJAGERZQBIM-BSRJHKFKSA-N		chebi:24995		lincs	LSM-22163;	;formula	C25H38N4O6
chebi:111952				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C27H37N3O4/c1-6-14-30-16-19(2)25(33-5)17-29(4)27(32)23-15-22(12-13-24(23)34-18-20(30)3)28-26(31)21-10-8-7-9-11-21/h7-13,15,19-20,25H,6,14,16-18H2,1-5H3,(H,28,31)/t19-,20+,25+/m0/s1	SWHZQECMUFTZAT-WZOHSFFVSA-N	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)OC[C@H]1C)C)OC)C	467.601	C27H37N3O4		chebi:24995		lincs	LSM-23365;	;formula	C27H37N3O4
chebi:114289				4-chloro-1-methyl-N-[1-[(4-methylphenyl)methyl]-3-pyrazolyl]-3-pyrazolecarboxamide		InChI=1S/C16H16ClN5O/c1-11-3-5-12(6-4-11)9-22-8-7-14(19-22)18-16(23)15-13(17)10-21(2)20-15/h3-8,10H,9H2,1-2H3,(H,18,19,23)	C16H16ClN5O	CC1=CC=C(C=C1)CN2C=CC(=N2)NC(=O)C3=NN(C=C3Cl)C	329.785	PPBSJEOSYCPVJN-UHFFFAOYSA-N				lincs	LSM-25749;	;formula	C16H16ClN5O
chebi:89772				TG(16:0/18:0/20:4(5Z,8Z,11Z,14Z))[iso6]		TG(16:0/18:0/20:4n6)	TG(54:4)	TAG(16:0/18:0/20:4w6)	Tracylglycerol(16:0/18:0/20:4w6)	TG(16:0/18:0/20:4)	Tracylglycerol(54:4)	C57H102O6	Triacylglycerol	IBSUTTNKAUSOHR-RHFYBLIZSA-N	TG(16:0/18:0/20:4w6)	InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16,19,25,27,30,32,38,41,54H,4-15,17-18,20-24,26,28-29,31,33-37,39-40,42-53H2,1-3H3/b19-16-,27-25-,32-30-,41-38-/t54-/m1/s1	TAG(16:0/18:0/20:4)	O(C(=O)CCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC	TAG(16:0/18:0/20:4n6)	1-Palmitoyl-2-stearoyl-3-arachidonoyl-glycerol	883.418	Tracylglycerol(16:0/18:0/20:4)	Tracylglycerol(16:0/18:0/20:4n6)	(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	Triglyceride	TAG(54:4)		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05370;	;metacyc	Triacylglycerols;	;formula	C57H102O6;	;pmid	20671299
chebi:50897				cefalotin(1-)		C16H15N2O6S2	XIURVHNZVLADCM-IUODEOHRSA-M	[H][C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C([O-])=O)=C(COC(C)=O)CS[C@]12[H]	395.43218	InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/p-1/t12-,15-/m1/s1		chebi:29067		beilstein	4165215;	;formula	C16H15N2O6S2
chebi:79708				(2-Isopropyl-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone		CC(C)c1oc2ccccc2c1C(=O)c1ccc(O)cc1	280.31780	C18H16O3	2-Isopropyl-3-(4-hydroxybenzoyl)benzofuran	XAQBOJLRKOBRFJ-UHFFFAOYSA-N	InChI=1S/C18H16O3/c1-11(2)18-16(14-5-3-4-6-15(14)21-18)17(20)12-7-9-13(19)10-8-12/h3-11,19H,1-2H3				cas	10454-62-3;	;kegg	C15191;	;formula	C18H16O3
chebi:59116				metofenazate		2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethyl 3,4,5-trimethoxybenzoate	COc1cc(cc(OC)c1OC)C(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1	metofenazate	Methophenazine	metofenazato	metofenazatum	2-(4-(3-(2-Chlorophenothiazin-10-yl)propyl)-1-piperazinyl)ethyl 3,4,5-trimethoxybenzoate	BAQLUVXNKOTTHU-UHFFFAOYSA-N	metophenazate	C31H36ClN3O5S	InChI=1S/C31H36ClN3O5S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35/h4-5,7-10,19-21H,6,11-18H2,1-3H3	598.15300				cas	388-51-2;	;beilstein	773134;	;pmid	5807396	2449225	1154295	1650428	5852480	5979465	5093540;	;formula	C31H36ClN3O5S;	;reaxys	773134
chebi:81148				4-o-Galloylbergenin		InChI=1S/C21H20O13/c1-31-16-10(25)4-7-12(15(16)28)17-19(34-21(7)30)18(14(27)11(5-22)32-17)33-20(29)6-2-8(23)13(26)9(24)3-6/h2-4,11,14,17-19,22-28H,5H2,1H3	QKSHSFQTWCKTFV-UHFFFAOYSA-N	COc1c(O)cc2C(=O)OC3C(OC(=O)c4cc(O)c(O)c(O)c4)C(O)C(CO)OC3c2c1O	C21H20O13	480.37570		chebi:47786		kegg	C17514;	;formula	C21H20O13
chebi:132882				N-benzoylglycyl-N(6)-[2-hydroxy-2-(3-methylquinoxalin-2-yl)ethyl]lysine		N(1)-benzoylglycyl-N(6)-[2-hydroxy-2-(3-methylquinoxalin-2-yl)ethyl]lysine	InChI=1S/C26H31N5O5/c1-17-24(31-20-12-6-5-11-19(20)29-17)22(32)15-27-14-8-7-13-21(26(35)36)30-23(33)16-28-25(34)18-9-3-2-4-10-18/h2-6,9-12,21-22,27,32H,7-8,13-16H2,1H3,(H,28,34)(H,30,33)(H,35,36)	N-benzoylglycyl-N(6)-[2-hydroxy-2-(3-methylquinoxalin-2-yl)ethyl]lysine	GPIIVIZDSXJFET-UHFFFAOYSA-N	493.556	C(O)(C(NC(CNC(=O)C=1C=CC=CC1)=O)CCCCNCC(O)C2=NC3=C(N=C2C)C=CC=C3)=O	C26H31N5O5				pmid	16406213;	;formula	C26H31N5O5
chebi:78126				fatty acid anion 20:0		[O-]C([*])=O	C20H39O2	311.52250	fatty acid 20:0		chebi:58953		formula	C20H39O2
chebi:22907		chebi:584977		bleomycin				chebi:23089	chebi:24396		wikipedia	Bleomycin;	;drugbank	DB00290;	;formula	
chebi:30953				pyrazine		Pyrazin	1,4-diazine	80.08804	paradiazine	p-diazine	KYQCOXFCLRTKLS-UHFFFAOYSA-N	1,4-Diazin	C4H4N2	c1cnccn1	InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H	pyz	pyrazine		chebi:38627		wikipedia	Pyrazine;	;beilstein	103905;	;hmdb	HMDB34176;	;formula	C4H4N2;	;gmelin	1733;	;cas	290-37-9;	;reaxys	103905;	;pmid	24964033
chebi:96546				N-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)[C@@H](C)CO	C26H34FN3O6S2	MNWVVWQDNRNIMM-RNHFSVANSA-N	567.696	InChI=1S/C26H34FN3O6S2/c1-19-16-30(20(2)18-31)38(34,35)26-12-11-21(8-7-13-28(3)4)14-24(26)36-25(19)17-29(5)37(32,33)23-10-6-9-22(27)15-23/h6,9-12,14-15,19-20,25,31H,13,16-18H2,1-5H3/t19-,20+,25+/m1/s1		chebi:35358		lincs	LSM-7925;	;formula	C26H34FN3O6S2
chebi:46753				(E)-bis(perfluorobutyl)ethene		(5E)-1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluorodec-5-ene	464.09414	FSOCDJTVKIHJDC-OWOJBTEDSA-N	C10H2F18	[H]\\C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(\\[H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	InChI=1S/C10H2F18/c11-3(12,5(15,16)7(19,20)9(23,24)25)1-2-4(13,14)6(17,18)8(21,22)10(26,27)28/h1-2H/b2-1+		chebi:38810		beilstein	4591242;	;formula	C10H2F18
chebi:92106				N-[2-[1-(3-phenylprop-2-enyl)-2-benzimidazolyl]ethyl]cyclohexanecarboxamide		InChI=1S/C25H29N3O/c29-25(21-13-5-2-6-14-21)26-18-17-24-27-22-15-7-8-16-23(22)28(24)19-9-12-20-10-3-1-4-11-20/h1,3-4,7-12,15-16,21H,2,5-6,13-14,17-19H2,(H,26,29)	C25H29N3O	C1CCC(CC1)C(=O)NCCC2=NC3=CC=CC=C3N2CC=CC4=CC=CC=C4	VBWSRXWCSKGVFF-UHFFFAOYSA-N	387.518				lincs	LSM-2107;	;formula	C25H29N3O
chebi:118207				N-[2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]ethyl]-2-(4-morpholinyl)acetamide		488.501	InChI=1S/C22H31F3N4O5/c23-22(24,25)15-1-3-16(4-2-15)27-21(32)28-18-6-5-17(34-19(18)14-30)7-8-26-20(31)13-29-9-11-33-12-10-29/h1-4,17-19,30H,5-14H2,(H,26,31)(H2,27,28,32)/t17-,18-,19+/m0/s1	LVBUYUBXUUEMDY-GBESFXJTSA-N	C22H31F3N4O5	C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F		chebi:22475		lincs	LSM-29656;	;formula	C22H31F3N4O5
chebi:107011				(3R,9S,10R)-16-amino-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		InChI=1S/C22H37N3O4/c1-15-13-25(16(2)14-26)22(27)19-11-18(23)8-9-20(19)29-17(3)7-5-6-10-28-21(15)12-24-4/h8-9,11,15-17,21,24,26H,5-7,10,12-14,23H2,1-4H3/t15-,16+,17-,21-/m1/s1	XRGBJGDCXQTJDT-KYFSNAEOSA-N	C22H37N3O4	407.548	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-18365;	;formula	C22H37N3O4
chebi:67749				Trigohownin H, (rel)-		MCELGDBIZYAJFT-GUDQYKIVSA-N	InChI=1S/C42H50O15/c1-21(2)42(56-27(8)46)32(47)23(4)40(50)30-20-22(3)33(52-24(5)43)41(30,51)38(54-26(7)45)39(9,57-37(49)29-18-14-11-15-19-29)34(53-25(6)44)31(40)35(42)55-36(48)28-16-12-10-13-17-28/h10-19,22-23,30-35,38,47,50-51H,1,20H2,2-9H3/t22-,23+,30-,31-,32-,33-,34-,35+,38+,39+,40-,41+,42-/m0/s1	794.83740	[H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@@]1([H])[C@@H](OC(=O)c3ccccc3)[C@@](OC(C)=O)([C@@H](O)[C@@H](C)[C@]21O)C(C)=C	C42H50O15				pmid	21520897;	;formula	C42H50O15
chebi:129164				2-(dimethylamino)-1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-(pyridin-4-ylmethyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		449.546	CN(C)CC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=NC=C5	InChI=1S/C25H31N5O3/c1-28(2)12-22(32)30-15-25(16-30)14-29(11-17-6-8-26-9-7-17)21(13-31)24-23(25)19-5-4-18(33-3)10-20(19)27-24/h4-10,21,27,31H,11-16H2,1-3H3/t21-/m1/s1	OCJWVYYATIBFAT-OAQYLSRUSA-N	C25H31N5O3				lincs	LSM-40715;	;formula	C25H31N5O3
chebi:79371				ibho#16		477.54730	(3R)-10-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxydecanoic acid	C[C@@H]1O[C@@H](OCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12	C25H35NO8	3R-hydroxy-10-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-decanoic acid	InChI=1S/C25H35NO8/c1-16-22(34-24(31)19-15-26-20-11-7-6-10-18(19)20)14-21(28)25(33-16)32-12-8-4-2-3-5-9-17(27)13-23(29)30/h6-7,10-11,15-17,21-22,25-28H,2-5,8-9,12-14H2,1H3,(H,29,30)/t16-,17+,21+,22+,25+/m0/s1	IHRBCDQOWOHXDO-CGHZYJDXSA-N		chebi:79024	chebi:61355	chebi:25384		cas	1355683-39-4;	;smid	ibho%2316;	;pmid	22239548;	;formula	C25H35NO8;	;reaxys	22233491
chebi:109425				N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)thio]butanamide		394.905	JGOLFYKTVLYSDQ-UHFFFAOYSA-N	InChI=1S/C15H15ClN6OS2/c1-3-11(24-15-21-17-8-22(15)2)12(23)18-14-20-19-13(25-14)9-6-4-5-7-10(9)16/h4-8,11H,3H2,1-2H3,(H,18,20,23)	C15H15ClN6OS2	CCC(C(=O)NC1=NN=C(S1)C2=CC=CC=C2Cl)SC3=NN=CN3C				lincs	LSM-20823;	;formula	C15H15ClN6OS2
chebi:40131				5-phenylpentanoic acid		5-PHENYLVALERIC ACID	Benzenepentanoic-acid	178.22770	OC(=O)CCCCc1ccccc1	InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)	C11H14O2	5-phenylpentanoic acid	delta-phenylvaleric acid	BYHDDXPKOZIZRV-UHFFFAOYSA-N	Phenylvaleric acid	Phenylpentanoic acid		chebi:25384		pdbechem	5PV;	;hmdb	HMDB02043;	;formula	C11H14O2;	;cas	2270-20-4;	;pmid	22223342	6101142;	;reaxys	2049062
chebi:60008				glycolithocholate		[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC([O-])=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2	glycolithocholate	C26H42NO4	432.61600	N-(3alpha-hydroxy-5beta-cholan-24-oyl)glycinate	InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/p-1/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1	XBSQTYHEGZTYJE-OETIFKLTSA-M		chebi:57670		formula	C26H42NO4
chebi:107849				7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(1-piperidinyl)purine-2,6-dione		InChI=1S/C22H29N5O5/c1-24-19-18(20(29)25(2)22(24)30)27(21(23-19)26-11-5-4-6-12-26)13-15(28)14-32-17-9-7-16(31-3)8-10-17/h7-10,15,28H,4-6,11-14H2,1-3H3	C22H29N5O5	KYUPNYDXFGYBNB-UHFFFAOYSA-N	443.497	CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC3)CC(COC4=CC=C(C=C4)OC)O				lincs	LSM-19226;	;formula	C22H29N5O5
chebi:72098				phosphatidylserine 44:6(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	phosphatidylserine(44:6)	PS(44:6)	891.1844	PS 44:6	C50H85NO10P		chebi:57262		formula	C50H85NO10P
chebi:3757				clonidine (imino form)		2-[(2,6-dichlorophenyl)imino]imidazoline	2,6-dichloro-N-imidazolidin-2-ylideneaniline	2,6-dichloro-N-2-imidazolidinylidenebenzenamine	GJSURZIOUXUGAL-UHFFFAOYSA-N	InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)	Clc1cccc(Cl)c1N=C1NCCN1	C9H9Cl2N3	230.09338		chebi:46631		wikipedia	Clonidine;	;cas	4205-90-7;	;kegg	D00281;	;hmdb	HMDB14714;	;formula	C9H9Cl2N3;	;beilstein	746076	746077;	;reaxys	746076
chebi:60091				alpha,alpha-trehalose-2-sulfate(1-)		421.35200	2-O-sulfonato-alpha-D-glucopyranosyl alpha-D-glucopyranoside	C12H21O14S	WVFKPISWLUJJIJ-LIZSDCNHSA-M	2-O-sulfo-alpha,alpha-trehalose	InChI=1S/C12H22O14S/c13-1-3-5(15)7(17)9(19)11(23-3)25-12-10(26-27(20,21)22)8(18)6(16)4(2-14)24-12/h3-19H,1-2H2,(H,20,21,22)/p-1/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1	alpha,alpha-trehalose-2-sulfate anion	OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O		chebi:58958		formula	C12H21O14S
chebi:114429				5-[(6-nitro-1,3-benzodioxol-5-yl)hydrazinylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione		InChI=1S/C11H7N5O6S/c17-9-8(10(18)13-11(23)12-9)15-14-4-1-6-7(22-3-21-6)2-5(4)16(19)20/h1-2,14H,3H2,(H2,12,13,17,18,23)	C11H7N5O6S	C1OC2=C(O1)C=C(C(=C2)NN=C3C(=O)NC(=S)NC3=O)[N+](=O)[O-]	337.270	CHSPZGXRMZCTKO-UHFFFAOYSA-N				lincs	LSM-25890;	;formula	C11H7N5O6S
chebi:29110		chebi:11086	chebi:68	chebi:18463		(+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one		5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one	InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3	(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone	(+/-)-Bunolol	IXHBTMCLRNMKHZ-UHFFFAOYSA-N	291.38530	Bunolol	CC(C)(C)NCC(O)COc1cccc2C(=O)CCCc12	C17H25NO3	(+/-)-5-[(tert-butylaminol)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone		chebi:25479		beilstein	1887243;	;cas	27591-01-1;	;kegg	C04883;	;formula	C17H25NO3
chebi:100215				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@H]1C)C)OC)C	InChI=1S/C25H35N5O4/c1-6-11-30-14-17(2)23(33-5)15-29(4)25(32)20-12-19(7-8-22(20)34-16-18(30)3)28-24(31)21-13-26-9-10-27-21/h7-10,12-13,17-18,23H,6,11,14-16H2,1-5H3,(H,28,31)/t17-,18-,23-/m1/s1	469.577	C25H35N5O4	ZGJMWZDWXNCIBA-PMAPCBKXSA-N		chebi:24995		lincs	LSM-11592;	;formula	C25H35N5O4
chebi:107170				1-(4-methyl-3-nitrophenyl)-3-[(4-methylphenyl)methyl]thiourea		KCQPVJUGQGNIHG-UHFFFAOYSA-N	C16H17N3O2S	InChI=1S/C16H17N3O2S/c1-11-3-6-13(7-4-11)10-17-16(22)18-14-8-5-12(2)15(9-14)19(20)21/h3-9H,10H2,1-2H3,(H2,17,18,22)	315.392	CC1=CC=C(C=C1)CNC(=S)NC2=CC(=C(C=C2)C)[N+](=O)[O-]				lincs	LSM-18524;	;formula	C16H17N3O2S
chebi:130429				(1R)-1'-[1,3-benzodioxol-5-yl(oxo)methyl]-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C33H33FN4O6	PDBYEHSJKGAMJS-SANMLTNESA-N	InChI=1S/C33H33FN4O6/c1-36-25-16-23(42-2)8-9-24(25)29-30(36)26(17-39)38(32(41)35-22-6-4-21(34)5-7-22)18-33(29)11-13-37(14-12-33)31(40)20-3-10-27-28(15-20)44-19-43-27/h3-10,15-16,26,39H,11-14,17-19H2,1-2H3,(H,35,41)/t26-/m0/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)C(=O)C5=CC6=C(C=C5)OCO6)C(=O)NC7=CC=C(C=C7)F)CO	600.638				lincs	LSM-41978;	;formula	C33H33FN4O6
chebi:4974		chebi:174284		famciclovir		InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)	famciclovirum	BRL-42810	321.33180	2-(2-(2-amino-9H-purin-9-yl)ethyl)-1,3-propanediol diacetate	FCV	GGXKWVWZWMLJEH-UHFFFAOYSA-N	C14H19N5O4	FAMCICLOVIR	2-[(acetyloxy)methyl]-4-(2-amino-9H-purin-9-yl)butyl acetate	CC(=O)OCC(CCn1cnc2cnc(N)nc12)COC(C)=O	9-[4-acetoxy-3-(acetoxymethyl)but-1-yl]-2-aminopurine	famciclovir	Famvir	acetic acid 2-acetoxymethyl-4-(2-amino-purin-9-yl)-butyl ester		chebi:47622		wikipedia	Famciclovir;	;lincs	LSM-2990;	;kegg	D00317;	;hmdb	HMDB14570;	;formula	C14H19N5O4	321.33180;	;patent	US5246937;	;cas	104227-87-4;	;drugbank	DB00426;	;reaxys	4208403;	;pmid	2754699	9719596	17870541
chebi:28562		chebi:4979	chebi:24015		farnesoyl-CoA		3,7,11-trimethyldodeca-2,6,10-trienoyl-CoA	[H]C(CCC(C)=C([H])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)=C(C)CCC=C(C)C	985.86998	InChI=1S/C36H58N7O17P3S/c1-22(2)9-7-10-23(3)11-8-12-24(4)17-27(45)64-16-15-38-26(44)13-14-39-34(48)31(47)36(5,6)19-57-63(54,55)60-62(52,53)56-18-25-30(59-61(49,50)51)29(46)35(58-25)43-21-42-28-32(37)40-20-41-33(28)43/h9,11,17,20-21,25,29-31,35,46-47H,7-8,10,12-16,18-19H2,1-6H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t25-,29-,30-,31+,35-/m1/s1	JJFLTPJLELNRAZ-VTINEICCSA-N	farnesoyl-coenzyme A	C36H58N7O17P3S	Farnesoyl-CoA	3,7,11-trimethyldodeca-2,6,10-trienoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3,7,10-trimethyldodeca-2,6,10-trienoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}		chebi:61907	chebi:18100	chebi:51006		kegg	C02030;	;formula	C36H58N7O17P3S
chebi:98392				LSM-9771		C1CCC(C1)C(=O)N2[C@@H]3CN4C(=O)C=CC=C4[C@H]2[C@H]([C@@H]3CO)C(=O)NC5=NC=CS5	428.507	InChI=1S/C21H24N4O4S/c26-11-13-15-10-24-14(6-3-7-16(24)27)18(25(15)20(29)12-4-1-2-5-12)17(13)19(28)23-21-22-8-9-30-21/h3,6-9,12-13,15,17-18,26H,1-2,4-5,10-11H2,(H,22,23,28)/t13-,15-,17+,18+/m1/s1	C21H24N4O4S	WZQJIBXYFKEECF-WCZJQEMASA-N		chebi:46770		lincs	LSM-9771;	;formula	C21H24N4O4S
chebi:59114				veratrole		InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3	C8H10O2	Methyl guaiacol	COc1ccccc1OC	o-Dimethoxybenzene	O,O-Dimethyl catechol	2-Methoxyanisole	Catechol dimethyl ether	1,2-dimethoxybenzene	138.16380	ABDKAPXRBAPSQN-UHFFFAOYSA-N	2-Dimethoxybenzol	Pyrocatechol dimethyl ether		chebi:51681		wikipedia	Veratrole;	;hmdb	HMDB32139;	;formula	C8H10O2;	;cas	91-16-7;	;reaxys	1364621;	;pmid	18124168	3742608	15396734	3406126	23547102	22937972	25514662
chebi:102144				LSM-13503		531.644	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=CC=C4OC)[C@H](C)CO	ONXKQUJAHGZTDG-QLVXXPONSA-N	C31H37N3O5	InChI=1S/C31H37N3O5/c1-21-17-34(22(2)19-35)30(36)26-14-8-7-13-25(26)24-12-6-5-11-23(24)20-39-29(21)18-33(3)31(37)32-27-15-9-10-16-28(27)38-4/h5-16,21-22,29,35H,17-20H2,1-4H3,(H,32,37)/t21-,22-,29+/m1/s1				lincs	LSM-13503;	;formula	C31H37N3O5
chebi:100786				2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		C24H30N2O5	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=C4OC	YXRWVZTUBKEEPU-XZGZTLBWSA-N	InChI=1S/C24H30N2O5/c1-26(2)16-8-9-21-18(10-16)19-11-17(30-22(14-27)24(19)31-21)12-23(28)25-13-15-6-4-5-7-20(15)29-3/h4-10,17,19,22,24,27H,11-14H2,1-3H3,(H,25,28)/t17-,19-,22+,24+/m0/s1	426.506				lincs	LSM-12160;	;formula	C24H30N2O5
chebi:97172				2-[(3R,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		InChI=1S/C19H26N2O6/c22-13-8-20-15-3-2-14(27-18(15)10-24-9-13)6-19(23)21-7-12-1-4-16-17(5-12)26-11-25-16/h1,4-5,13-15,18,20,22H,2-3,6-11H2,(H,21,23)/t13-,14-,15+,18-/m1/s1	C19H26N2O6	C1C[C@H]2[C@@H](COC[C@@H](CN2)O)O[C@H]1CC(=O)NCC3=CC4=C(C=C3)OCO4	378.420	YFRMSEXFMHDWES-ZXFNITATSA-N				lincs	LSM-8551;	;formula	C19H26N2O6
chebi:127370				LSM-38928		PGGRAQXPXISVHU-YDHSSHFGSA-N	487.614	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)CC3=CC=CC=N3)C)[C@@H](C)CO	InChI=1S/C25H33N3O5S/c1-5-8-20-10-11-24-22(13-20)33-23(18(2)15-28(19(3)17-29)34(24,31)32)16-27(4)25(30)14-21-9-6-7-12-26-21/h5-13,18-19,23,29H,14-17H2,1-4H3/t18-,19-,23-/m0/s1	C25H33N3O5S				lincs	LSM-38928;	;formula	C25H33N3O5S
chebi:80648				L-alpha-Acetyl-N,N-dinormethadol		InChI=1S/C21H27NO2/c1-4-20(24-17(3)23)21(15-16(2)22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,20H,4,15,22H2,1-3H3/t16-,20-/m0/s1	FYQILXMAOLDNOY-JXFKEZNVSA-N	325.44460	CC[C@H](OC(C)=O)C(C[C@H](C)N)(c1ccccc1)c1ccccc1	C21H27NO2	dinor-LAAM				cas	54276-34-5;	;kegg	C16662;	;formula	C21H27NO2
chebi:119478				4-[[[(2S,3S)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		PFCOQLZGWKMRNP-CUVVAGTFSA-N	C29H37N3O5	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	507.622	InChI=1S/C29H37N3O5/c1-19-15-32(20(2)18-33)28(34)25-13-24(22-7-5-4-6-8-22)14-30-27(25)37-26(19)17-31(3)16-21-9-11-23(12-10-21)29(35)36/h7,9-14,19-20,26,33H,4-6,8,15-18H2,1-3H3,(H,35,36)/t19-,20-,26+/m0/s1		chebi:22723		lincs	LSM-30926;	;formula	C29H37N3O5
chebi:63468				tirucalla-7,24-dien-3beta-ol		[H][C@]1(CC[C@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]12C)[C@@H](C)CCC=C(C)C	5alpha-tirucalla-7,24-dien-3beta-ol	DICCPNLDOZNSML-CEEMYSEHSA-N	(3beta,13alpha,14beta,17alpha,20S)-lanosta-7,24-dien-3-ol	Delta(7)-tirucallol	InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3/t21-,22-,23-,25-,26-,28+,29-,30+/m0/s1	C30H50O	tirucalladienol	426.71740	(13alpha,14beta,17alpha,20S)-lanosta-7,24-dien-3beta-ol				pmid	19445469;	;formula	C30H50O;	;reaxys	2340080
chebi:17601		chebi:12185	chebi:2154	chebi:20682		6,7-dimethyl-8-(1-D-ribityl)lumazine		C13H18N4O6	6,7-dimethyl-8-(1-D-ribityl)lumazine	SXDXRJZUAJBNFL-XKSSXDPKSA-N	6,7-Dimethyl-8-(1-D-ribityl)lumazine	InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/t7-,8+,10-/m0/s1	RL-6,7-diMe	6,7-dimethyl-8-(D-ribityl)lumazine	1-deoxy-1-[6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl]-D-ribitol	6,7-dimethyl-8-D-ribityllumazine	326.30520	6,7-Dimethyl-8-(1'-D-ribityl)lumazine	6,7-Dimethyl-8-ribityllumazine	Cc1nc2c(nc(=O)[nH]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C	DMDRL				beilstein	47879;	;pdbechem	DLZ;	;kegg	C04332;	;formula	C13H18N4O6;	;cas	5118-16-1;	;pmid	23051753
chebi:75422				iodonitrotetrazolium		YCMNFTXISHKEBZ-UHFFFAOYSA-N	C19H13IN5O2	3-(4-iodophenyl)-2-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium	iodonitrotetrazolium violet	[O-][N+](=O)c1ccc(cc1)-n1nc(n[n+]1-c1ccc(I)cc1)-c1ccccc1	InChI=1S/C19H13IN5O2/c20-15-6-8-16(9-7-15)23-21-19(14-4-2-1-3-5-14)22-24(23)17-10-12-18(13-11-17)25(26)27/h1-13H/q+1	iodonitrotetrazolium purple	470.24330				wikipedia	Iodonitrotetrazolium;	;metacyc	CPD-10339;	;formula	C19H13IN5O2;	;reaxys	3722288
chebi:57930				nucleoside diphosphate(3-)		NDP trianion	C5H8O10P2R	ribonucleoside diphosphate(3-)	ribonucleoside diphosphate trianion	nucleoside diphosphate trianion	a ribonucleoside 5'-diphosphate	305.09310	C[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O	NDP(3-)				formula	C5H8O10P2R
chebi:86077				O-butenoylcarnitine		C11H19NO4	C[N+](C)(C)CC(CC([O-])=O)OC([*])=O	229.2741	O-butenoylcarnitines		chebi:17387		formula	C11H19NO4
chebi:16081		chebi:10524	chebi:23553	chebi:14088		dTDP-L-dihydrostreptose		dTDP-L-dihydrostreptose	thymidine 5'-{3-[5-deoxy-3-C-(hydroxymethyl)-L-lyxofuranosyl] dihydrogen diphosphate}	548.32964	LOULRGSWJAXPFN-RJJWCKLQSA-N	InChI=1S/C16H26N2O15P2/c1-7-4-18(15(23)17-13(7)22)11-3-9(20)10(31-11)5-29-34(25,26)33-35(27,28)32-14-12(21)16(24,6-19)8(2)30-14/h4,8-12,14,19-21,24H,3,5-6H2,1-2H3,(H,25,26)(H,27,28)(H,17,22,23)/t8-,9-,10+,11+,12-,14?,16+/m0/s1	C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@]1(O)CO	C16H26N2O15P2				kegg	C03442;	;formula	C16H26N2O15P2
chebi:79306				glas#24		beta-D-glucos-1''-yl-13R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tetradecanoate	536.65270	InChI=1S/C26H48O11/c1-16(34-25-19(29)14-18(28)17(2)35-25)12-10-8-6-4-3-5-7-9-11-13-21(30)37-26-24(33)23(32)22(31)20(15-27)36-26/h16-20,22-29,31-33H,3-15H2,1-2H3/t16-,17+,18-,19-,20-,22-,23+,24-,25-,26+/m1/s1	ZZMOUVIMWCRXAF-UXOPZYHUSA-N	1-O-{(13R)-13-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]tetradecanoyl}-beta-D-glucopyranose	C26H48O11	C[C@H](CCCCCCCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O		chebi:79198		smid	glas%2324;	;cas	1355683-63-4;	;pmid	22239548;	;formula	C26H48O11;	;reaxys	22233533
chebi:95647				(2S,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[2-(2-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		CLQLHKYRPGBFMB-YZIHRLCOSA-N	C28H36N4O3	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=N3)O[C@@H]1CN(C)CC4CCCC4)[C@@H](C)CO	InChI=1S/C28H36N4O3/c1-20-16-32(21(2)19-33)28(34)25-14-23(11-12-24-10-6-7-13-29-24)15-30-27(25)35-26(20)18-31(3)17-22-8-4-5-9-22/h6-7,10,13-15,20-22,26,33H,4-5,8-9,16-19H2,1-3H3/t20-,21+,26-/m1/s1	476.611		chebi:35618		lincs	LSM-7026;	;formula	C28H36N4O3
chebi:79311				glucoraphanin		InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1	437.510	C12H23NO10S3	4-Methylsulfinylbutyl glucosinolate	1-S-[(1Z)-5-(methylsulfinyl)-N-(sulfooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose	GMMLNKINDDUDCF-BYNGITTOSA-N	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/CCCCS(C)=O		chebi:79322		wikipedia	Glucoraphanin;	;kegg	C08419;	;hmdb	HMDB38404;	;formula	C12H23NO10S3;	;cas	21414-41-5;	;pmid	24054222	24170324	23110644;	;knapsack	C00007545;	;reaxys	8167699
chebi:120824				3-[5-(5-chloro-2-methylphenyl)-2-furanyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)thio]-2-propenoic acid		HAQIFVQHRZHBAY-UHFFFAOYSA-N	CC1=C(C=C(C=C1)Cl)C2=CC=C(O2)C=C(C(=O)O)SC3=NNC(=N3)C	C17H14ClN3O3S	375.831	InChI=1S/C17H14ClN3O3S/c1-9-3-4-11(18)7-13(9)14-6-5-12(24-14)8-15(16(22)23)25-17-19-10(2)20-21-17/h3-8H,1-2H3,(H,22,23)(H,19,20,21)		chebi:35683		lincs	LSM-32267;	;formula	C17H14ClN3O3S
chebi:73645				Pro-Arg		271.31610	L-Pro-L-Arg	C11H21N5O3	HMNSRTLZAJHSIK-YUMQZZPRSA-N	InChI=1S/C11H21N5O3/c12-11(13)15-6-2-4-8(10(18)19)16-9(17)7-3-1-5-14-7/h7-8,14H,1-6H2,(H,16,17)(H,18,19)(H4,12,13,15)/t7-,8-/m0/s1	PR	NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O	L-prolyl-L-arginine	P-R	prolylarginine		chebi:46761		cas	2418-74-8;	;hmdb	HMDB29011;	;reaxys	34734;	;formula	C11H21N5O3
chebi:102581				LSM-13928		VFFJPMQBAVMOHZ-IDCXYZFESA-N	C1[C@@H]2[C@H]([C@@H]([C@@H](N2C(=O)NC3=C(C=CC(=C3)F)F)C4=CC=C(C(=O)N41)C5=CN=CC=C5)C(=O)O)CO	InChI=1S/C24H20F2N4O5/c25-13-3-5-16(26)17(8-13)28-24(35)30-19-10-29-18(21(30)20(23(33)34)15(19)11-31)6-4-14(22(29)32)12-2-1-7-27-9-12/h1-9,15,19-21,31H,10-11H2,(H,28,35)(H,33,34)/t15-,19-,20+,21+/m1/s1	C24H20F2N4O5	482.437				lincs	LSM-13928;	;formula	C24H20F2N4O5
chebi:9781				Turricolol E		330.462	InChI=1S/C21H30O3/c1-16(2)6-4-8-18(15-22)9-5-7-17(3)10-11-19-14-20(23)12-13-21(19)24/h6,9-10,12-14,22-24H,4-5,7-8,11,15H2,1-3H3/b17-10+,18-9-	CC(C)=CCC\\C(CO)=C\\CC\\C(C)=C\\Cc1cc(O)ccc1O	Turricolol E	C21H30O3	SNVNUOWZKGGIRP-ASKQTUSVSA-N				cas	101392-12-5;	;kegg	C10838;	;knapsack	C00002680;	;formula	C21H30O3
chebi:108394				3-(5-butyl-2-thiophenyl)-2-cyano-2-propenethioamide		C12H14N2S2	InChI=1S/C12H14N2S2/c1-2-3-4-10-5-6-11(16-10)7-9(8-13)12(14)15/h5-7H,2-4H2,1H3,(H2,14,15)	SBUVOAYIBFERCL-UHFFFAOYSA-N	250.386	CCCCC1=CC=C(S1)C=C(C#N)C(=S)N				lincs	LSM-19770;	;formula	C12H14N2S2
chebi:131155				1-[(1R)-1-(1-ethylsulfonyl-4-piperidinyl)ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-indolecarboxamide		CCS(=O)(=O)N1CCC(CC1)[C@@H](C)N2C(=C(C3=CC=CC=C32)C(=O)NCC4=C(C=C(NC4=O)C)OC)C	C27H36N4O5S	InChI=1S/C27H36N4O5S/c1-6-37(34,35)30-13-11-20(12-14-30)18(3)31-19(4)25(21-9-7-8-10-23(21)31)27(33)28-16-22-24(36-5)15-17(2)29-26(22)32/h7-10,15,18,20H,6,11-14,16H2,1-5H3,(H,28,33)(H,29,32)/t18-/m1/s1	LHGUZCKPFXXVPV-GOSISDBHSA-N	528.666		chebi:46921		lincs	LSM-42750;	;formula	C27H36N4O5S
chebi:41688		chebi:3933		crystal violet		Basic Violet BN	InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1	methylrosaniline chloride	Adergon	[Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)N(C)C	Bismuth Violet	(4-{bis[-(dimethylamino)phenyl]methylene}-2,5-cyclohexadien-1-ylidene)dimethylammonium chloride	C25H30ClN3	Gentiaverm	Axuris	Calcozine Violet C	CI Basic Violet 3	Calcozine Violet 6BN	Vianin	cloruro de metilrosanilina	Basic Violet 3	N-(-4-{bis[4-(dimethylamino)phenyl]methylene}2,5-cyclohexadien-1-ylidene)-N-methyltrimethanaminium chloride	methylrosanilinium chloride	Avermin	Meroxyl	Atmonil	hexamethylpararosaniline chloride	Viocid	hexamethyl-p-rosaniline chloride	407.97900	chlorure de methylrosanilinium	methylrosanilinii chloridum	C.I. Basic violet 3	ZXJXZNDDNMQXFV-UHFFFAOYSA-M	aniline violet	Gentian violet	Meroxylan	CI 42555	Pyoktanin	Brilliant Violet 5B	Blaues pyoktanin	Gentianaviolett	N-(4-{bis[4-(dimethylamino)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium	C.I. 42555	4-{bis[4-(dimethylamino)phenyl]methylene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride	Badil				wikipedia	Crystal_violet;	;pdbechem	CVI;	;kegg	D01046;	;hmdb	HMDB14550;	;formula	C25H30ClN3;	;cas	548-62-9;	;drugbank	DB00406;	;pmid	21095530	434094	23465793	6304876	24118276	745616	23724934	23598113	23007862	3151757	18464526	22889741	21324408	21444708	23664476	3150994	2272286;	;reaxys	3580948
chebi:96246				LSM-7625		CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)CC3=CN=CC=C3)C)[C@@H](C)CO	487.614	InChI=1S/C25H33N3O5S/c1-5-7-20-9-10-24-22(12-20)33-23(18(2)15-28(19(3)17-29)34(24,31)32)16-27(4)25(30)13-21-8-6-11-26-14-21/h5-12,14,18-19,23,29H,13,15-17H2,1-4H3/t18-,19+,23+/m1/s1	C25H33N3O5S	JSQMQZOUAVKGAV-MSYCTHLASA-N				lincs	LSM-7625;	;formula	C25H33N3O5S
chebi:68564				icatibant acetate		Firazyr	HOE 140	(R)-Arginyl-(S)-arginyl-(S)-prolyl-(2S,4R)-(4-hydroxyprolyl)glycyl-(S)-(3-(2-thienyl)alanyl)-(S)-seryl-(R)-((1,2,3,4-tetrahydro-3-isoquinolyl)carbonyl)-(2S,3aS,7aS)-((hexahydro-2-indolinyl)carbonyl)-(S)-arginine acetate	C59H90N20O12S(C2H4O2)n				cas	138614-30-9;	;drugbank	DB06196;	;kegg	D04492;	;pmid	22929539	22935637	20220009	21945423	20067469	22407888	22066694	21786213	19878667	22877648	20036261	22220695	20531238	21720024	21470206	20135020;	;formula	C59H90N20O12S(C2H4O2)n
chebi:120701				LSM-32143		InChI=1S/C21H21N5O/c1-27-16-8-6-15(7-9-16)25-10-12-26(13-11-25)21-20-19(22-14-23-21)17-4-2-3-5-18(17)24-20/h2-9,14,24H,10-13H2,1H3/p+1	C21H22N5O	COC1=CC=C(C=C1)N2CCN(CC2)C3=[NH+]C=NC4=C3NC5=CC=CC=C54	360.433	LFTVZXRUGJNGFT-UHFFFAOYSA-O				lincs	LSM-32143;	;formula	C21H22N5O
chebi:97952				3,3,3-trifluoro-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-8-(1-methylimidazol-4-yl)sulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		575.603	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C3=CN(C=N3)C	ZYJJQNOXPHIYRR-GUXCAODWSA-N	InChI=1S/C24H32F3N5O6S/c1-15-10-32(39(35,36)22-12-30(3)14-28-22)16(2)13-38-19-8-17(29-21(33)9-24(25,26)27)6-7-18(19)23(34)31(4)11-20(15)37-5/h6-8,12,14-16,20H,9-11,13H2,1-5H3,(H,29,33)/t15-,16+,20+/m1/s1	C24H32F3N5O6S		chebi:24995		lincs	LSM-9331;	;formula	C24H32F3N5O6S
chebi:9374				Symlandine		7-Angelyl-9-(-)-viridiflorylretronecine	381.464	Symlandine	InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6-/t14-,16+,17+,20-/m0/s1	MVWPTZQHBOWRTF-QKJMJVMDSA-N	C\\C=C(\\C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)[C@H]12	C20H31NO6				cas	74410-74-5;	;kegg	C10408;	;knapsack	C00002122;	;formula	C20H31NO6
chebi:17556		chebi:14774	chebi:8044	chebi:25948		phaseollidin		324.37040	C20H20O4	Phaseollidin	InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1	(6aR,11aR)-10-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol	[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(O)ccc21	OFWYIUYVHYPQNX-JXFKEZNVSA-N	(-)-Phaseollidin		chebi:26377		cas	37831-70-2	13401-40-6;	;kegg	C05230	C10514;	;hmdb	HMDB33669;	;formula	C20H20O4;	;lipid_maps_instance	LMPK12070011;	;beilstein	4820124;	;pmid	8277323;	;knapsack	C00002558	C00002559;	;reaxys	4820124
chebi:9590				tienilic acid		OC(=O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl	acidum tienilicum	(2,3-Dichloro-4-(2-thenoyl)phenoxy)acetic acid	331.17100	acido tienilico	(2,3-Dichloro-4-(2-thiophenecarbonyl)phenoxy)acetic acid	4-(2-Thienylketo)-2,3-dichlorophenoxyacetic acid	acide tienilique	tienilic acid	4-(2-Theonyl)-2,3-dichlorphenoxyessigsaeure	[2,3-dichloro-4-(2-thienylcarbonyl)phenoxy]acetic acid	InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)	Ticrynafen	C13H8Cl2O4S	AGHANLSBXUWXTB-UHFFFAOYSA-N	Thienylic acid		chebi:76224	chebi:35618	chebi:23697	chebi:25384		wikipedia	Tienilic_acid;	;lincs	LSM-5478;	;kegg	C11702	D02386;	;formula	C13H8Cl2O4S;	;cas	40180-04-9;	;drugbank	DB04831;	;pmid	2714684	7128663	7074982	22462724	471154	41229	6996137	24575896	913063	23013248	7004678	7398677	8823314	504040	471149;	;reaxys	1260086
chebi:103704				(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C29H31FN4O3	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)F)[C@@H](C)CO	502.581	XTWZIVUPDNYJMX-IZVMNLJQSA-N	InChI=1S/C29H31FN4O3/c1-20-16-34(21(2)19-35)29(36)26-13-24(7-6-22-5-4-12-31-14-22)15-32-28(26)37-27(20)18-33(3)17-23-8-10-25(30)11-9-23/h4-5,8-15,20-21,27,35H,16-19H2,1-3H3/t20-,21-,27-/m0/s1				lincs	LSM-15048;	;formula	C29H31FN4O3
chebi:126511				3-[4-[(8S,9R,10R)-6-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile		C1CCN2[C@H](CN(C1)CC3=CC=CC=C3F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	C29H30FN3O	VQSQQTWXMLMOML-SSBOKUKZSA-N	455.567	InChI=1S/C29H30FN3O/c30-26-9-2-1-7-25(26)18-32-14-3-4-15-33-27(19-32)29(28(33)20-34)23-12-10-22(11-13-23)24-8-5-6-21(16-24)17-31/h1-2,5-13,16,27-29,34H,3-4,14-15,18-20H2/t27-,28+,29-/m1/s1		chebi:18379		lincs	LSM-38075;	;formula	C29H30FN3O
chebi:74952				d(pT)3		thymidylyl-(5'->3')-thymidylyl-(5'->3')-5'-thymidylic acid	pTpTpT	5'-pd(TTT)-3'	d-T-T-T	WUURCCCLYPVEDU-DNIZJRTKSA-N	d(T)3	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(O)=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O	InChI=1S/C30H41N6O22P3/c1-13-7-34(28(41)31-25(13)38)22-4-16(37)19(54-22)10-52-60(47,48)58-18-6-24(36-9-15(3)27(40)33-30(36)43)56-21(18)12-53-61(49,50)57-17-5-23(55-20(17)11-51-59(44,45)46)35-8-14(2)26(39)32-29(35)42/h7-9,16-24,37H,4-6,10-12H2,1-3H3,(H,47,48)(H,49,50)(H,31,38,41)(H,32,39,42)(H,33,40,43)(H2,44,45,46)/t16-,17-,18-,19+,20+,21+,22+,23+,24+/m0/s1	2'-deoxythymidylic acid trinucleotide	deoxythymidylic acid trinucleotide	thymidylyl-(5'->3')-thymidylyl-(5'->3')-[5']thymidylic acid	930.59480	C30H41N6O22P3				pmid	4306816	23547474	1749770;	;formula	C30H41N6O22P3;	;reaxys	740855
chebi:99326				N-[(4S,7R,8S)-5-[(4-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H32FN3O5/c1-16-13-30(25(32)19-6-8-20(27)9-7-19)17(2)15-35-23-11-10-21(28-18(3)31)12-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,31)/t16-,17+,24-/m1/s1	485.549	C26H32FN3O5	OZIBRDAYFOJMNO-XVTZWQNCSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=C(C=C3)F		chebi:24995		lincs	LSM-10705;	;formula	C26H32FN3O5
chebi:129883				(4-fluorophenyl)-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		InChI=1S/C25H28FN3O3/c1-28-21-13-18(32-2)7-8-19(21)22-23(28)20(14-30)27-15-25(22)9-11-29(12-10-25)24(31)16-3-5-17(26)6-4-16/h3-8,13,20,27,30H,9-12,14-15H2,1-2H3/t20-/m1/s1	437.507	QQXVFLACFWUXCU-HXUWFJFHSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](NCC34CCN(CC4)C(=O)C5=CC=C(C=C5)F)CO	C25H28FN3O3				lincs	LSM-41434;	;formula	C25H28FN3O3
chebi:39881				3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)quinolin-2(1H)-one		423.50980	C26H25N5O	3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)quinolin-2(1H)-one	3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-6-(1H-PYRAZOL-4-YL)QUINOLIN-2(1H)-ONE				pdbechem	306;	;formula	C26H25N5O
chebi:130958				(3R)-2-ethylsulfonyl-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		CCS(=O)(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=NC=C4)C(=O)NCCOC	510.607	C26H30N4O5S	InChI=1S/C26H30N4O5S/c1-3-36(33,34)30-17-21-16-22(26(32)28-12-14-35-2)29-25(24(21)23(30)9-13-31)20-6-4-5-19(15-20)18-7-10-27-11-8-18/h4-8,10-11,15-16,23,31H,3,9,12-14,17H2,1-2H3,(H,28,32)/t23-/m1/s1	HISLUEZGKSFRIL-HSZRJFAPSA-N				lincs	LSM-42506;	;formula	C26H30N4O5S
chebi:95439				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		C1C[C@H]2[C@@H](COC[C@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@H]1CC(=O)N5CCC6=CC=CC=C6C5	HJQSQTAMFLANGO-WREQKUGYSA-N	InChI=1S/C33H38N2O5/c36-27-21-35(19-24-10-12-29(13-11-24)39-28-8-2-1-3-9-28)31-15-14-30(40-32(31)23-38-22-27)18-33(37)34-17-16-25-6-4-5-7-26(25)20-34/h1-13,27,30-32,36H,14-23H2/t27-,30+,31-,32+/m0/s1	542.666	C33H38N2O5		chebi:35618		lincs	LSM-6818;	;formula	C33H38N2O5
chebi:94978				2-fluorohexadecanoic acid		274.415	CCCCCCCCCCCCCCC(C(=O)O)F	InChI=1S/C16H31FO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)	C16H31FO2	JGRIJJOLCNCSNX-UHFFFAOYSA-N		chebi:15904		lincs	LSM-6199;	;formula	C16H31FO2
chebi:15696		chebi:12376	chebi:22799	chebi:10401		beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate		CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	UUCCUHBMBRNBLG-DOEOOMFYSA-N	InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68?,69+/m1/s1	1292.59540	C69H115NO17P2	2-(acetylamino)-2-deoxy-4-O-beta-D-glucopyranosyl-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose		chebi:26186		kegg	G10501;	;formula	C69H115NO17P2
chebi:64967				4-carboxyzymosterol(1-)		(3beta,5alpha)-3-hydroxycholesta-8,24-diene-4-carboxylate	InChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23-25,29H,6,8-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,24+,25?,27-,28-/m1/s1	[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C([O-])=O	C28H43O3	4alpha-carboxy-5alpha-cholesta-8,24-dien-3beta-ol	3beta-hydroxy-5alpha-cholesta-8,24-diene-4-carboxylate	4-carboxylatozymosterol	427.63920	JHIWIFRQJXLNEU-XSJUYMIFSA-M		chebi:50160		formula	C28H43O3
chebi:63148				beta(1->4)-D-galactohexaose		990.85890	beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp	C36H62O31	beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose	InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,34+,35+,36+/m1/s1	OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](CO)O[C@@H](O[C@H]6[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	OCIBBXPLUVYKCH-ANSIVJPSSA-N				formula	C36H62O31
chebi:71837				phosphatidylethanolamine O-32:5 zwitterion		PE O-32:5	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	phosphatidylethanolamine(O-32:5)	PE(O-32:5)	C37H66NO7P	667.8962		chebi:68488		formula	C37H66NO7P
chebi:126987				(6S,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		423.549	InChI=1S/C25H33N3O3/c1-2-14-26-25(31)27-15-21-24(22(17-29)28(21)23(30)16-27)20-12-10-19(11-13-20)9-5-8-18-6-3-4-7-18/h10-13,18,21-22,24,29H,2-4,6-8,14-17H2,1H3,(H,26,31)/t21-,22+,24-/m1/s1	JRGGKERBHXAIAP-AOHZBQACSA-N	CCCNC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4	C25H33N3O3				lincs	LSM-38550;	;formula	C25H33N3O3
chebi:98847				1-[(2R,3R)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C25H33ClF3N3O3	InChI=1S/C25H33ClF3N3O3/c1-17(13-32(18(2)16-33)14-19-7-5-6-8-22(19)26)23(35-4)15-31(3)24(34)30-21-11-9-20(10-12-21)25(27,28)29/h5-12,17-18,23,33H,13-16H2,1-4H3,(H,30,34)/t17-,18+,23+/m1/s1	NINYSMYJRLQSCV-STSQHVNTSA-N	515.997	C[C@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@H](CN(C)C(=O)NC2=CC=C(C=C2)C(F)(F)F)OC				lincs	LSM-10226;	;formula	C25H33ClF3N3O3
chebi:73122				(7Z,10Z,13Z,16Z)-docosatetraenoylcarnitine		3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-4-(trimethylazaniumyl)butanoate	OLORTLVEDIELGC-SNPVRQPZSA-N	InChI=1S/C29H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h9-10,12-13,15-16,18-19,27H,5-8,11,14,17,20-26H2,1-4H3/b10-9-,13-12-,16-15-,19-18-	all-cis-7,10,13,16-docosatetraenoylcarnitine	475.70370	3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-4-(trimethylammonio)butanoate	C29H49NO4	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C		chebi:33308	chebi:17387		pmid	23315938;	;formula	C29H49NO4
chebi:46823				1H-purine-2,6,8-triol		C5H4N4O3	InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)	LEHOTFFKMJEONL-UHFFFAOYSA-N	1H-purine-2,6,8-triol	Oc1nc2nc(O)[nH]c(O)c2n1	168.11042		chebi:27226		beilstein	8620579;	;formula	C5H4N4O3
chebi:9104				Sempervirine		C19H16N2	UQVUEULZDJRMJR-UHFFFAOYSA-N	Sempervirine	C1CCc2c[n+]3ccc4c5ccccc5[n-]c4c3cc2C1	272.344	InChI=1S/C19H16N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-12H,1-2,5-6H2				cas	6882-99-1;	;kegg	C09240;	;knapsack	C00001768;	;formula	C19H16N2
chebi:17245		chebi:23013	chebi:3282	chebi:41526	chebi:13281		carbon monoxide		[C-]#[O+]	CO	CARBON MONOXIDE	UGFAIRIUMAVXCW-UHFFFAOYSA-N	28.01010	carbon monooxide	carbon(II) oxide	[CO]	InChI=1S/CO/c1-2	carbon monoxide	Carbon monoxide	C#O				wikipedia	Carbon_monoxide;	;um-bbd_compid	c0369;	;pdbechem	CMO;	;kegg	C00237	D09706;	;formula	CO;	;cas	630-08-0;	;molbase	753;	;metacyc	CARBON-MONOXIDE;	;beilstein	3535285	3587264	1900508;	;hmdb	HMDB01361;	;gmelin	421;	;pmid	14563665	8240252	23762709	16371440	7022476	8620577	15127883	10679539	14527438	17041734	16520836	10085152	15598489	11572959	19909254	18094356
chebi:18208		chebi:7962	chebi:25866	chebi:14743	chebi:45073		benzylpenicillin		PG	334.392	JGSARLDLIJGVTE-MBNYWOFBSA-N	(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	benzylpenicilline	benzylpenicillinum	InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1	2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylic acid	benzyl benicillin	Benzylpenicillin	Penicillin G	6-(2-phenylacetamido)penicillanic acid	bensylpenicillin	C16H18N2O4S	PENICILLIN G	N12C([C@H]([C@]1(SC([C@@H]2C(O)=O)(C)C)[H])NC(CC3=CC=CC=C3)=O)=O	benzylpenicillin	benzylpenicillinic acid	free penicillin II	bencilpenicilina		chebi:17334	chebi:88187		wikipedia	Benzylpenicillin;	;lincs	LSM-3229;	;kegg	D02336	C05551;	;formula	C16H18N2O4S;	;beilstein	44740;	;patent	US3024169;	;pdbechem	PNN;	;reaxys	44740;	;cas	61-33-6;	;hmdb	HMDB15186;	;gmelin	781913;	;drugbank	DB01053;	;pmid	7602118	11431418	6161899	12569987	24631718	2083978	10930630	7716788	1384868	25998949	11906332	24485692	1709917	12850488	16033609
chebi:131135				(1R,5S)-7-[4-(2-fluorophenyl)phenyl]-N-propyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide		C21H24FN3O	CCCNC(=O)N1[C@@H]2CNC[C@H]1C2C3=CC=C(C=C3)C4=CC=CC=C4F	InChI=1S/C21H24FN3O/c1-2-11-24-21(26)25-18-12-23-13-19(25)20(18)15-9-7-14(8-10-15)16-5-3-4-6-17(16)22/h3-10,18-20,23H,2,11-13H2,1H3,(H,24,26)/t18-,19+,20?	JAVNOTHTDHPKGP-YOFSQIOKSA-N	353.434				lincs	LSM-42683;	;formula	C21H24FN3O
chebi:67595				sitoindoside I		InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3/t36-,37-,39+,40+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1	ASGlu	beta-sitosteryl-3-O-beta-D-glucopyranosyl-6'-O-palmitate	JCLYMCVRBRHEHI-TWDDPRSNSA-N	C51H90O7	CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC=C3C2)[C@H](C)CC[C@@H](CC)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O	815.25610	6'-(beta-sitosteryl-3-O-beta-D-glucopyranosidyl)hexadecanoate	(3beta)-stigmast-5-en-3-yl 6-O-palmitoyl-beta-D-glucopyranoside	(3beta)-stigmast-5-en-3-yl 6-O-hexadecanoyl-beta-D-glucopyranoside		chebi:35748	chebi:22798		reaxys	6766436;	;cba	379028	352185	354359	605834;	;formula	C51H90O7;	;pmid	21428418	26884207	20496228
chebi:59104				phenolic glycolipid-1		C61H104O19R2	4-[18,20-bis(acyloxy)-26-methoxy-25-methyloctacosyl]phenyl 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranoside	CCC(OC)C(C)CCCCC(CC(CCCCCCCCCCCCCCCCCc1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](COC)[C@@H](O)[C@H](OC)[C@H]3O)[C@@H](OC)[C@H]2OC)cc1)OC([*])=O)OC([*])=O	1141.46710	PGL-1				pmid	3292409;	;formula	C61H104O19R2
chebi:65850				7-epiclusianone		InChI=1S/C33H42O4/c1-21(2)14-15-25-20-32(18-16-22(3)4)28(35)26(27(34)24-12-10-9-11-13-24)29(36)33(30(32)37,31(25,7)8)19-17-23(5)6/h9-14,16-17,25,36H,15,18-20H2,1-8H3/t25-,32-,33+/m0/s1	C33H42O4	502.68420	CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)=C(O)[C@](CC=C(C)C)(C2=O)C1(C)C	LTDDHUQIMJCFPX-DZMJNENTSA-N	(1R,5R,7S)-3-benzoyl-4-hydroxy-6,6-dimethyl-1,5,7-tris(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione		chebi:51689	chebi:76224	chebi:33823		patent	CN101293821;	;pmid	16716915	19653314	17562491	10075791	21924261;	;formula	C33H42O4;	;reaxys	8088873
chebi:125467				cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone		C1CC1C(=O)C2=CC=C(C=C2)OCCCC3=CN=CN3	C16H18N2O2	InChI=1S/C16H18N2O2/c19-16(12-3-4-12)13-5-7-15(8-6-13)20-9-1-2-14-10-17-11-18-14/h5-8,10-12H,1-4,9H2,(H,17,18)	ACQBHJXEAYTHCY-UHFFFAOYSA-N	270.327		chebi:76224		lincs	LSM-36959;	;formula	C16H18N2O2
chebi:62602				2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phosphonato-D-glycerate(3-)		2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-3-O-phosphonato-D-glycerate(3-)	(2R)-2-{[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]oxy}-3-(phosphonatooxy)propanoate	507.31460	mannosylglucosylglycerate	2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-3-O-phosphonato-D-glycerate	2-O-[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]-3-O-phosphonato-D-glycerate(3-)	InChI=1S/C15H27O17P/c16-1-4-7(18)9(20)11(22)14(29-4)32-12-10(21)8(19)5(2-17)30-15(12)31-6(13(23)24)3-28-33(25,26)27/h4-12,14-22H,1-3H2,(H,23,24)(H2,25,26,27)/p-3/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1	C15H24O17P	OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O	2-O-[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]-3-phospho-D-glycerate	JGKAZLJSKYSZED-MQZSKFSESA-K	2-O-[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]-3-O-phosphonato-D-glycerate	2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phospho-D-glycerate	2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phosphonato-D-glycerate		chebi:63551	chebi:35757		pmid	20061481;	;formula	C15H24O17P
chebi:79984				beta-D-Glucuronosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-glucuronosylproteoglycan		572.44810	CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]2C(O)=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	C20H30NO18				kegg	C15578;	;formula	C20H30NO18
chebi:16582		chebi:25737	chebi:14706	chebi:7816		oxaluric acid		onooxalylurea	C3H4N2O4	InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)	ureido(oxo)acetic acid	(carbamoylamino)(oxo)acetic acid	NC(=O)NC(=O)C(O)=O	Oxalurate	Oxalureate	Oxaluric acid	oxal	UWBHMRBRLOJJAA-UHFFFAOYSA-N	132.07494	Monooxalylurea		chebi:35910		kegg	C00802;	;knapsack	C00007463;	;formula	C3H4N2O4;	;cas	585-05-7;	;metacyc	CPD-389;	;pmid	23284870	22583701;	;ecmdb	ECMDB20181;	;reaxys	1769145
chebi:52154				benzylpenicillin procaine		Procaine benzylpenicillinate	Penicillin G procaine	Penicillin procaine (anhydrous)	570.70000	WHRVRSCEWKLAHX-LQDWTQKMSA-N	[H+].CCN(CC)CCOC(=O)c1ccc(N)cc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O	InChI=1S/C16H18N2O4S.C13H20N2O2/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3/t11-,12+,14-;/m1./s1	C29H38N4O6S	hydrogen 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate--2-(diethylamino)ethyl 4-aminobenzoate (1:1)	hydrogen (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate--2-(diethylamino)ethyl 4-aminobenzoate (1:1)				cas	54-35-3;	;patent	US2515898;	;formula	C29H38N4O6S
chebi:121032				4-chloro-3-[(4-chlorophenyl)sulfamoyl]-N-(1H-1,2,4-triazol-5-yl)benzamide		412.252	C1=CC(=CC=C1NS(=O)(=O)C2=C(C=CC(=C2)C(=O)NC3=NC=NN3)Cl)Cl	KKALNLMXTMFBQI-UHFFFAOYSA-N	InChI=1S/C15H11Cl2N5O3S/c16-10-2-4-11(5-3-10)22-26(24,25)13-7-9(1-6-12(13)17)14(23)20-15-18-8-19-21-15/h1-8,22H,(H2,18,19,20,21,23)	C15H11Cl2N5O3S		chebi:35358		lincs	LSM-32475;	;formula	C15H11Cl2N5O3S
chebi:67249				N-acetylcarnosine		C11H16N4O4	CC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O	N-acetyl-beta-alanyl-L-histidine	268.26910	(2S)-2-{[3-(acetylamino)propanoyl]amino}-3-(1H-imidazol-5-yl)propanoic acid	BKAYIFDRRZZKNF-VIFPVBQESA-N	InChI=1S/C11H16N4O4/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19)/t9-/m0/s1	N-acetyl-L-carnosine		chebi:46761		cas	56353-15-2;	;wikipedia	Acetylcarnosine;	;reaxys	10454928;	;formula	C11H16N4O4;	;pmid	22770225
chebi:79864				4-Nitroestrone		InChI=1S/C18H21NO4/c1-18-9-8-11-10-4-6-15(20)17(19(22)23)13(10)3-2-12(11)14(18)5-7-16(18)21/h4,6,11-12,14,20H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1	WNYWRAYXFFPPGN-QDTBLXIISA-N	3-Hydroxy-4-nitroestra-1,3,5(10)-trien-17-one	315.36360	C18H21NO4	C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4[N+]([O-])=O)[C@@H]1CCC2=O				kegg	C15362;	;formula	C18H21NO4
chebi:50369				tris(picolinato)chromium		O=C1O[Cr]23(OC(=O)C4=CC=CC=[N]24)(OC(=O)C2=CC=CC=[N]32)[N]2=CC=CC=C12	CBDQOLKNTOMMTL-UHFFFAOYSA-K	tris(pyridine-2-carboxylato-kappa(2)N,O)chromium(III)	InChI=1S/3C6H5NO2.Cr/c3*8-6(9)5-3-1-2-4-7-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3	chromium picolinate	chromium 2-pyridinecarboxylate	tris(2-pyridinecarboxylato-N(1),O(2))chromium	tris(pyridine-2-carboxylato-kappa(2)N,O)chromium	picolinic acid, chromium salt	418.30060	chromium(III) trispicolinate	2-pyridinecarboxylic acid, chromium salt	C18H12CrN3O6				cas	14639-25-9;	;beilstein	456376;	;gmelin	392628	1305220;	;formula	C18H12CrN3O6
chebi:71070				N-heptadecenoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		1-O-beta-D-glucosyl-N-heptadecenoyl-15-methylhexadecasphing-4-enine	C40H75NO8	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O		chebi:70815		formula	C40H75NO8
chebi:109683				6-methyl-2-[[2-(4-morpholinyl)-1-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester		352.450	InChI=1S/C17H24N2O4S/c1-11-3-4-12-13(9-11)24-16(15(12)17(21)22-2)18-14(20)10-19-5-7-23-8-6-19/h11H,3-10H2,1-2H3,(H,18,20)	C17H24N2O4S	CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)CN3CCOCC3	VCOFQHYEUCQCLG-UHFFFAOYSA-N		chebi:22475		lincs	LSM-21111;	;formula	C17H24N2O4S
chebi:31593				fasudil hydrochloride		C14H17N3O2S.HCl	1-(5-Isoquinolinesulfonyl)homopiperazine hydrochloride	Eril-S (TN)	Fasudil hydrochloride		chebi:46946		cas	105628-07-7;	;kegg	D01840;	;formula	C14H17N3O2S.HCl
chebi:23401				coumaric acid		C9H8O3	3-(hydroxyphenyl)prop-2-enoic acid	3-(hydroxyphenyl)-2-propenoic acid	hydroxycinnamic acid		chebi:24688		cas	25429-38-3;	;formula	C9H8O3
chebi:72492				N(6)-Dnp-Lys-NH2		DNP-Lys	311.29390	RTUBWEYSVHBUFM-VIFPVBQESA-N	N[C@@H](CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(N)=O	C12H17N5O5	N(6)-(2,4-dinitrophenyl)-L-lysinamide	InChI=1S/C12H17N5O5/c13-9(12(14)18)3-1-2-6-15-10-5-4-8(16(19)20)7-11(10)17(21)22/h4-5,7,9,15H,1-3,6,13H2,(H2,14,18)/t9-/m0/s1		chebi:22475		pmid	22877585;	;formula	C12H17N5O5
chebi:82840				1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine		(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl (9Z)-octadec-9-enoate	PE(18:1n9/14:0)	Phosphatidylethanolamine(18:1/14:0)	PE(18:1(9Z)/14:0)	PE(18:1w9/14:0)	PE(18:1/14:0)	InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,35H,3-15,18-34,38H2,1-2H3,(H,41,42)/b17-16-/t35-/m1/s1	MFWTZMQSTYTELL-XHYHITGYSA-N	GPEtn(18:1w9/14:0)	1-(9Z)-octadecenoyl-2-tetradecanoyl-sn-glycero-3-phosphoethanolamine	Phosphatidylethanolamine(32:1)	CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP(O)(=O)OCCN	689.94320	PE(32:1)	1-(9Z-octadecenoyl)-2-tetradecanoyl-glycero-3-phosphoethanolamine	C37H72NO8P	GPEtn(18:1/14:0)	GPEtn(18:1n9/14:0)	Phosphatidylethanolamine(18:1w9/14:0)	GPEtn(32:1)	Phosphatidylethanolamine(18:1n9/14:0)		chebi:64674	chebi:87691		hmdb	HMDB09052;	;formula	C37H72NO8P;	;lipid_maps_instance	LMGP02011199
chebi:127998				1-[(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		CHFYKRHHVBHPRB-FXRKCPOXSA-N	C36H46Cl2N4O5	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl	685.681	InChI=1S/C36H46Cl2N4O5/c1-24-20-42(25(2)23-43)35(44)30-19-29(40-36(45)39-28-11-6-5-7-12-28)14-16-33(30)47-26(3)10-8-9-17-46-34(24)22-41(4)21-27-13-15-31(37)32(38)18-27/h5-7,11-16,18-19,24-26,34,43H,8-10,17,20-23H2,1-4H3,(H2,39,40,45)/t24-,25-,26-,34+/m1/s1		chebi:24995		lincs	LSM-39554;	;formula	C36H46Cl2N4O5
chebi:94500				6-oxo-3-[[4-(2-pyridinylsulfamoyl)phenyl]hydrazinylidene]-1-cyclohexa-1,4-dienecarboxylic acid		OQANPHBRHBJGNZ-UHFFFAOYSA-N	398.394	C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O	C18H14N4O5S	InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)		chebi:35358		lincs	LSM-5278;	;formula	C18H14N4O5S
chebi:57301				dihydroclavaminic acid zwitterion		BONQGFBLZGPXMG-PIYBLCFFSA-N	200.19190	InChI=1S/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/t4-,6+,7+/m1/s1	C8H12N2O4	(2S,3R,5S)-3-(2-azaniumylethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate	[H][C@]12CC(=O)N1[C@@H]([C@@H](CC[NH3+])O2)C([O-])=O	dihydroclavaminate				formula	C8H12N2O4
chebi:133177				glycohyocholate		hyocholic acid-glycine conjugate anion	C(C[C@@H](C)[C@@]1([C@@]2([C@]([C@]3([C@](CC2)([C@@]4([C@@](C[C@@H](CC4)O)([C@H]([C@H]3O)O)[H])C)[H])[H])(CC1)[H])C)[H])C(NCC([O-])=O)=O	ZQYUKJFJPJDMMR-ZDWCHQGWSA-M	InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/p-1/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1	N-hyocholoylglycinate	464.616	C26H42NO6		chebi:57670		pmid	27458508;	;formula	C26H42NO6
chebi:109117				2-(3-acetyl-2-methyl-5-phenyl-1-pyrrolyl)-N-(thiophen-2-ylmethyl)acetamide		C20H20N2O2S	352.452	QILRSGZKTDWJQU-UHFFFAOYSA-N	InChI=1S/C20H20N2O2S/c1-14-18(15(2)23)11-19(16-7-4-3-5-8-16)22(14)13-20(24)21-12-17-9-6-10-25-17/h3-11H,12-13H2,1-2H3,(H,21,24)	CC1=C(C=C(N1CC(=O)NCC2=CC=CS2)C3=CC=CC=C3)C(=O)C				lincs	LSM-20515;	;formula	C20H20N2O2S
chebi:90218				gentamycin(2+)		356.415	C1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3*)*)*)C*)[NH3+])[NH3+])O)*)*	a gentamycin	C17H28N2O6R6				metacyc	Gentamycins;	;formula	C17H28N2O6R6
chebi:103119				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,5-dimethyl-4-isoxazolesulfonamide		C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C	C22H32N4O6S	InChI=1S/C22H32N4O6S/c1-13-10-23-14(2)12-31-19-8-7-17(9-18(19)22(27)26(5)11-20(13)30-6)25-33(28,29)21-15(3)24-32-16(21)4/h7-9,13-14,20,23,25H,10-12H2,1-6H3/t13-,14+,20-/m0/s1	LINNEEFEDHMFDS-MNVSYLFESA-N	480.580		chebi:24995		lincs	LSM-14464;	;formula	C22H32N4O6S
chebi:125010				2-(4-morpholinyl)-1-[(1R,5S)-7-(4-pyridin-4-ylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone		InChI=1S/C22H26N4O2/c27-21(15-25-9-11-28-12-10-25)26-13-19-22(20(14-26)24-19)18-3-1-16(2-4-18)17-5-7-23-8-6-17/h1-8,19-20,22,24H,9-15H2/t19-,20+,22?	C22H26N4O2	C1COCCN1CC(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=NC=C5	378.468	UULWUHWBVDYESO-RLAPIPATSA-N				lincs	LSM-36472;	;formula	C22H26N4O2
chebi:52342				ethyl formate		Ethyl formic ester	Formic acid, ethyl ester	formiato de etilo	Ethyl methanoate	C3H6O2	InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3	ethyl formate	Aethylformiat	Ethylformiaat	Ethyle (formiate d')	CCOC=O	Formic ether	74.07850	Areginal	Carboxylic acid oxaethane	WBJINCZRORDGAQ-UHFFFAOYSA-N		chebi:23990	chebi:52343		wikipedia	Ethyl_formate;	;beilstein	906769;	;hmdb	HMDB31229;	;formula	C3H6O2;	;cas	109-94-4;	;patent	WO03061384	CN1112546;	;reaxys	906769;	;pmid	19466692	24498732	21780282
chebi:105797				3-[5-(4-methylphenyl)-1-(2-oxolanylmethyl)-2-pyrrolyl]propanoic acid		C19H23NO3	313.392	CC1=CC=C(C=C1)C2=CC=C(N2CC3CCCO3)CCC(=O)O	InChI=1S/C19H23NO3/c1-14-4-6-15(7-5-14)18-10-8-16(9-11-19(21)22)20(18)13-17-3-2-12-23-17/h4-8,10,17H,2-3,9,11-13H2,1H3,(H,21,22)	CVOOKNHJAWQSHA-UHFFFAOYSA-N				lincs	LSM-17159;	;formula	C19H23NO3
chebi:84527				1-(1Z-hexadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine		InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,33,36,40H,3-10,12,14-16,18,20,23-25,27,29-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b13-11-,19-17-,22-21-,28-26-,36-33-/t40-/m1/s1	724.004	1-(1Z-hexadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine	PE(P-16:0/20:4)	UUYSKERSKRMYME-MAIXUNBTSA-N	C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)CC(O[C@@H](COP(=O)(OCCN)O)CO/C=C\\CCCCCCCCCCCCCC)=O	PE(16:0/20:4w6)	GPEtn(16:0/20:4)	1-(1Z-hexadecenyl)-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine	GPEtn(16:0/20:4n6)	PE(P-16:0/20:4(5Z,8Z,11Z,14Z))	C41H74NO7P	Phosphatidylethanolamine(16:0/20:4n6)	PE(16:0/20:4n6)	(15Z,19R)-25-amino-22-hydroxy-22-oxido-17,21,23-trioxa-22lambda(5)-phosphapentacos-15-en-19-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate		chebi:17476		hmdb	HMDB11352;	;formula	C41H74NO7P;	;lipid_maps_instance	LMGP02030093
chebi:85578				2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoate		InChI=1S/C7H8O5/c1-4(3-8)5(9)2-6(10)7(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1/b5-4+,6-2+	171.12800	C\\C(C=O)=C(/O)\\C=C(\\O)C([O-])=O	C7H7O5	YKJSDORVRVLNNE-JYZMYEGWSA-M	(2E,4E)-2,4-dihydroxy-5-methyl-6-oxohexa-2,4-dienoate		chebi:35871	chebi:36059		pmid	9922262;	;formula	C7H7O5
chebi:71130				N-(2-hydroxypentacosatetraenoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	474.60810	C48H85NO9	1-O-beta-D-glucosyl-N-(2-hydroxypentacosatetraenoyl)-15-methylhexadecasphing-4-enine		chebi:70815		formula	C48H85NO9
chebi:61883				N-methyl-L-phenylalanine zwitterion		179.21570	InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1	C10H13NO2	C[NH2+][C@@H](Cc1ccccc1)C([O-])=O	(2S)-2-(methylazaniumyl)-3-phenylpropanoate	SCIFESDRCALIIM-VIFPVBQESA-N	(2S)-2-(methylammonio)-3-phenylpropanoate				formula	C10H13NO2
chebi:73527				Leu-Ala		202.25080	leucylalanine	HSQGMTRYSIHDAC-BQBZGAKWSA-N	InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1	L-A	L-Leu-L-Ala	CC(C)C[C@H](N)C(=O)N[C@@H](C)C(O)=O	L-leucyl-L-alanine	LA	C9H18N2O3		chebi:46761		cas	7298-84-2;	;hmdb	HMDB28922;	;reaxys	1726165;	;formula	C9H18N2O3
chebi:5116				Fluorodifen		Fluorodifen	HHMCAJWVGYGUEF-UHFFFAOYSA-N	Preforan	[O-][N+](=O)c1ccc(Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F)cc1	InChI=1S/C13H7F3N2O5/c14-13(15,16)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)17(19)20/h1-7H	328.201	C13H7F3N2O5		chebi:35618		cas	15457-05-3;	;kegg	C11064;	;formula	C13H7F3N2O5
chebi:70969				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(17(7-55)76-42(21)74)83-43-22(50-12(2)59)29(66)39(19(9-57)80-43)85-47-36(73)40(27(64)20(82-47)10-75-45-34(71)31(68)24(61)14(4-52)77-45)86-48-41(33(70)26(63)16(6-54)79-48)87-44-23(51-13(3)60)30(67)38(18(8-56)81-44)84-46-35(72)32(69)25(62)15(5-53)78-46/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,47+,48-/m1/s1	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	1276.15520	XAQRHAPNJNVSNV-ITWWESPWSA-N	C48H81N3O36	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine				pmid	19443021;	;formula	C48H81N3O36
chebi:46245		chebi:9854	chebi:46241		coenzyme Q10		ubiquinone 50	InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+	Coenzyme Q10	Ubidecarenone	2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone	ACTIUHUUMQJHFO-UPTCCGCDSA-N	Ubiquinone-10	Q	C59H90O4	2-((all-E)-3,7,11,15,19,23,27,31,35,39-decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-5,6-dimethoxy-3-methyl-p-benzoquinone	Q10	all-trans-ubiquinone	ubiquinone 10	ubiquinone	2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione	coenzyme Q10	Adelir	863.34350	CoQ	CoQ10	COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O	UBIQUINONE-10	Q 199		chebi:16389		wikipedia	Coenzyme_Q10;	;beilstein	1900141;	;pdbechem	U10;	;kegg	C11378	D01065;	;hmdb	HMDB01072;	;formula	863.34350	C59H90O4;	;lipid_maps_instance	LMPR02010001;	;cas	303-98-0;	;reaxys	1900141;	;knapsack	C00002866;	;pmid	18843432	26741866	25544601	18787645	27012265	17605305	13445756	20367194	7718355	7599208	10953455	17192765
chebi:57807				UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose(1-)		589.36160	FUUMLYWEEZBCQR-FMASKQBNSA-M	uridine 5'-[3-(2-acetamido-4-azaniumyl-2,4,6-trideoxy-D-glucopyranosyl) diphosphate]	C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1[NH3+]	UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose anion	InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-1/t6-,8-,10-,11-,12-,13+,14-,15-,16?/m1/s1	C17H27N4O15P2				formula	C17H27N4O15P2
chebi:99386				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		530.570	InChI=1S/C30H30N2O7/c33-16-27-29-23(14-21(38-27)15-28(34)31-11-10-18-4-2-1-3-5-18)22-13-20(7-9-24(22)39-29)32-30(35)19-6-8-25-26(12-19)37-17-36-25/h1-9,12-13,21,23,27,29,33H,10-11,14-17H2,(H,31,34)(H,32,35)/t21-,23+,27+,29-/m1/s1	C30H30N2O7	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCCC6=CC=CC=C6	WERZBRNJFLNQTM-ZDOYKXOFSA-N				lincs	LSM-10765;	;formula	C30H30N2O7
chebi:87748				3-oxochola-4,6-dien-24-oate		C24H33O3	InChI=1S/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,14-15,18-21H,4,7-13H2,1-3H3,(H,26,27)/p-1/t15-,18+,19-,20+,21+,23+,24-/m1/s1	CREVIXFSUWYGRJ-IHMUCKAYSA-M	369.518	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C=CC2=CC(C1)=O)[H])(CC[C@@]4([C@@H](CCC(=O)[O-])C)[H])[H])C)[H])C	3-oxochola-4,6-dien-24-oate		chebi:50160		formula	C24H33O3
chebi:71688				7-epi-zingiberene		204.35110	(5R)-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene	KKOXKGNSUHTUBV-HUUCEWRRSA-N	7-epizingiberene	(-)-(4S,7R)-7-epi-zingiberene	[H][C@@]1(CC=C(C)C=C1)[C@H](C)CCC=C(C)C	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15-/m1/s1	C15H24	(-)-(4S,7R)-7-epizingiberene				patent	US2012087889	WO2009041814	WO2010099985;	;pmid	22563774	21074818	23169639;	;formula	C15H24;	;reaxys	7073837
chebi:106234				1-[[(2S,3R)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		444.568	InChI=1S/C24H36N4O4/c1-5-10-25-24(31)27(4)14-21-16(2)13-28(17(3)15-29)23(30)20-11-19(12-26-22(20)32-21)18-8-6-7-9-18/h8,11-12,16-17,21,29H,5-7,9-10,13-15H2,1-4H3,(H,25,31)/t16-,17+,21-/m1/s1	CCCNC(=O)N(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CCCC3)[C@@H](C)CO)C	C24H36N4O4	FYPIPCFJMPJNQJ-LLGFUMIMSA-N		chebi:35618		lincs	LSM-17595;	;formula	C24H36N4O4
chebi:100856				2-[(2R,4aS,12aR)-8-[[anilino(oxo)methyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		C23H25N3O6	InChI=1S/C23H25N3O6/c1-26-18-9-8-16(12-21(27)28)32-20(18)13-31-19-10-7-15(11-17(19)22(26)29)25-23(30)24-14-5-3-2-4-6-14/h2-7,10-11,16,18,20H,8-9,12-13H2,1H3,(H,27,28)(H2,24,25,30)/t16-,18+,20+/m1/s1	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4)CC(=O)O	HJRBVKTVNLVVPO-KPFFTGBYSA-N	439.462				lincs	LSM-12230;	;formula	C23H25N3O6
chebi:62799				alpha-L-Araf-(1->5)-alpha-L-Araf-(1->5)-alpha-L-Araf		alpha-L-Ara-(1->5)-alpha-L-Ara-(1->5)-alpha-L-Ara	InChI=1S/C15H26O13/c16-1-4-7(17)11(21)14(27-4)25-3-6-9(19)12(22)15(28-6)24-2-5-8(18)10(20)13(23)26-5/h4-23H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+/m0/s1	C15H26O13	alpha-L-arabinofuranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->5)-alpha-L-arabinofuranose	OUGBMVAQMSBUQH-BGHOBRCPSA-N	OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	414.35910	alpha-L-arabinosyl-(1->5)-alpha-L-arabinosyl-(1->5)-alpha-L-arabinose		chebi:62781		reaxys	9526831;	;formula	C15H26O13
chebi:122566				N-[(5S,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		475.579	C25H37N3O6	InChI=1S/C25H37N3O6/c1-16-12-28(24(30)10-18-6-7-18)17(2)14-34-21-11-19(26-23(29)15-32-4)8-9-20(21)25(31)27(3)13-22(16)33-5/h8-9,11,16-18,22H,6-7,10,12-15H2,1-5H3,(H,26,29)/t16-,17+,22-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3	GTQGGUJFCSCMSO-HYFFOGBASA-N		chebi:24995		lincs	LSM-34009;	;formula	C25H37N3O6
chebi:88749				Dihydronaringenin-O-sulphate		C15H14O8S	354.334	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)OS(O)(=O)=O	IKBKWHISHDVLNO-UHFFFAOYSA-N	{4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl}oxidanesulfonic acid	InChI=1S/C15H14O8S/c16-10-7-13(18)15(14(19)8-10)12(17)6-3-9-1-4-11(5-2-9)23-24(20,21)22/h1-2,4-5,7-8,16,18-19H,3,6H2,(H,20,21,22)		chebi:22951		hmdb	HMDB59996;	;pmid	22827565;	;formula	C15H14O8S
chebi:75848				1,2-dioleoyl-3-palmitoylglycerol		Palmitodiolein	Triglyceride POO	1-hexadecanoyl-2,3-di-(9Z)-octadecenoylglycerol	TG(16:0/18:1/18:1)	Triacylglycerol(52:2)	859.39480	Triglyceride OOP	TAG(52:2)	3-(hexadecanoyloxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate	TG(52:2)	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1,2-di-(9Z)-octadecenoyl-3-hexadecanoylglycerol	Palmitoyl-dioleylglycerol	TG(16:0/18:1omega9/18:1omega9)	Triacylglycerol(16:0/18:1omega9/18:1omega9)	Triacylglycerol(16:0/18:1/18:1)	TAG(16:0/18:1/18:1)	JFISYPWOVQNHLS-LBXGSASVSA-N	Glycerol dioleate palmitate	InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26-	C55H102O6		chebi:17855		hmdb	HMDB05382;	;formula	C55H102O6;	;cas	27071-84-7;	;patent	DE3113460;	;pmid	24362891	8308098;	;reaxys	1918017
chebi:131098				LSM-42646		C[C@@H]1C(=O)N(C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	OISGRMDYSXSLAB-BGRCLHOASA-N	415.484	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-20-19(28-4)8-6-16(30-20)9-10-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16-,19-,20-/m1/s1	C22H29N3O5		chebi:24995		lincs	LSM-42646;	;formula	C22H29N3O5
chebi:65008				6'-oxoparomamine		InChI=1S/C12H23N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h2-12,17-20H,1,13-15H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1	N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O	(2S,3S,4R,5R,6S)-5-azanyl-6-[(1R,2R,3S,4R,6S)-4,6-bis(azanyl)-2,3-bis(oxidanyl)cyclohexyl]oxy-3,4-bis(oxidanyl)oxane-2-carbaldehyde	GLTSSBZZNLCFQJ-HKEUSBCWSA-N	(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2-amino-2-deoxy-alpha-D-gluco-hexodialdo-1,5-pyranoside	C12H23N3O7	6'-dehydro-6'-oxoparomamine	321.32690		chebi:17478		kegg	C17583;	;pmid	17206729;	;formula	C12H23N3O7;	;metacyc	CPD-14155
chebi:37015				ribonucleoside 5'-phosphate		ribonucleoside 5'-phosphates		chebi:16701		formula	
chebi:91753				N-[(5-chloro-8-hydroxy-7-quinolinyl)-(2-furanyl)methyl]acetamide		CC(=O)NC(C1=CC=CO1)C2=CC(=C3C=CC=NC3=C2O)Cl	InChI=1S/C16H13ClN2O3/c1-9(20)19-14(13-5-3-7-22-13)11-8-12(17)10-4-2-6-18-15(10)16(11)21/h2-8,14,21H,1H3,(H,19,20)	C16H13ClN2O3	316.740	DQTIFNBWFWGMEC-UHFFFAOYSA-N				lincs	LSM-1632;	;formula	C16H13ClN2O3
chebi:120274				2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide		410.467	C1=CC=NC(=C1)CC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCCC3=CC=NC=C3	OPJMBNVAUHUOES-AQNXPRMDSA-N	C22H26N4O4	InChI=1S/C22H26N4O4/c27-15-20-19(26-22(29)13-17-3-1-2-9-24-17)5-4-18(30-20)14-21(28)25-12-8-16-6-10-23-11-7-16/h1-7,9-11,18-20,27H,8,12-15H2,(H,25,28)(H,26,29)/t18-,19-,20+/m1/s1				lincs	LSM-31717;	;formula	C22H26N4O4
chebi:89690				PC(18:1(11Z)/20:3(5Z,8Z,11Z))		(2-{[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(38:4)	GUKWLDDRYZDHHJ-QQZUSIKJSA-N	PC aa C38:4	Phosphatidylcholine(38:4)	PC(18:1n7/20:3n9)	GPCho(18:1/20:3)	Phosphatidylcholine(18:1n7/20:3n9)	Lecithin	C46H84NO8P	810.137	InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h17,19-20,22,25,27,31,33,44H,6-16,18,21,23-24,26,28-30,32,34-43H2,1-5H3/b19-17-,22-20-,27-25-,33-31-/t44-/m1/s1	Phosphatidylcholine(18:1w7/20:3w9)	GPCho(38:4)	Phosphatidylcholine(18:1/20:3)	PC(18:1w7/20:3w9)	GPCho(18:1n7/20:3n9)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(18:1/20:3)	GPCho(18:1w7/20:3w9)	1-Vaccenoyl-2-meadoyl-sn-glycero-3-phosphocholine		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08079;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO8P;	;pmid	24023812
chebi:77828				guanosine 3',5'-bis(diphosphate)(5-)		598.12340	InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/p-5/t3-,5-,6-,9-/m1/s1	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1O	guanosine 3',5'-bis(diphosphate)	BUFLLCUFNHESEH-UUOKFMHZSA-I	C10H12N5O17P4	5'-O-{[(hydroxyphosphinato)oxy]phosphinato}-3'-O-[(phosphonatooxy)phosphinato]guanosine				formula	C10H12N5O17P4
chebi:72426				phosphatidylcholine 31:1		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	phosphatidylcholine(31:1)	PC(31:1)	GPCho(31:1)	C39H76NO8P	PC 31:1		chebi:57643		formula	C39H76NO8P
chebi:85406				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc		beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-D-GalNAc	Galbeta1-4GlcNAcbeta1-6GalNAc	Galb1-4GlcNAcb1-6GalNAc	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-D-galactopyranose	CC(=O)N[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O	586.54090	UOSDMMIGEKZXMK-OLVZTKNUSA-N	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-N-acetyl-D-galactosamine	C22H38N2O16	InChI=1S/C22H38N2O16/c1-6(27)23-11-15(31)14(30)10(37-20(11)35)5-36-21-12(24-7(2)28)16(32)19(9(4-26)39-21)40-22-18(34)17(33)13(29)8(3-25)38-22/h8-22,25-26,29-35H,3-5H2,1-2H3,(H,23,27)(H,24,28)/t8-,9-,10-,11-,12-,13+,14+,15-,16-,17+,18-,19-,20?,21-,22+/m1/s1				pmid	25568069;	;formula	C22H38N2O16
chebi:50483				trans,trans-hepta-2,4,6-trienoic acid		FUCUVXOXNOUYJN-VNKDHWASSA-N	InChI=1S/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+	C7H8O2	OC(=O)\\C=C\\C=C\\C=C	(2E,4E)-hepta-2,4,6-trienoic acid	124.13722		chebi:50484		beilstein	1743473;	;formula	C7H8O2
chebi:113091				N-(2-oxolanylmethyl)-1-phenyl-4-pyrazolo[3,4-d]pyrimidinamine		InChI=1S/C16H17N5O/c1-2-5-12(6-3-1)21-16-14(10-20-21)15(18-11-19-16)17-9-13-7-4-8-22-13/h1-3,5-6,10-11,13H,4,7-9H2,(H,17,18,19)	TVPJXDKGYSDAKK-UHFFFAOYSA-N	C16H17N5O	C1CC(OC1)CNC2=NC=NC3=C2C=NN3C4=CC=CC=C4	295.340				lincs	LSM-24501;	;formula	C16H17N5O
chebi:125482				2-acetyloxybenzoic acid [3-(nitrooxymethyl)phenyl] ester		331.278	CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC(=C2)CO[N+](=O)[O-]	IOJUJUOXKXMJNF-UHFFFAOYSA-N	C16H13NO7	InChI=1S/C16H13NO7/c1-11(18)23-15-8-3-2-7-14(15)16(19)24-13-6-4-5-12(9-13)10-22-17(20)21/h2-9H,10H2,1H3				lincs	LSM-36980;	;formula	C16H13NO7
chebi:68369				1,30-diacetyltrichagmalin F		COC(=O)C[C@H]1[C@]2(C)C[C@@]3(OC(C)=O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(=O)C(C)(C)O)C4=C1[C@H](OC(C)=O)[C@@]3(O)[C@H]2OC(=O)C(\\C)=C\\C)c1ccoc1	VMLJBDMMPGMLSB-JEJLXXDBSA-N	InChI=1S/C40H50O15/c1-11-19(2)31(44)54-33-37(8)18-39(55-21(4)42)38(9,24(37)16-25(43)49-10)23-12-14-36(7)27(26(23)30(40(33,39)48)51-20(3)41)28(52-34(46)35(5,6)47)32(45)53-29(36)22-13-15-50-17-22/h11,13,15,17,23-24,28-30,33,47-48H,12,14,16,18H2,1-10H3/b19-11+/t23-,24-,28+,29-,30-,33-,36+,37-,38+,39+,40+/m0/s1	C40H50O15	770.81600	(1R,4R,5S,6S,6aR,8S,9S,9aS,9bS,11aR,12S)-5,6a-bis(acetyloxy)-1-(furan-3-yl)-6-hydroxy-4-[(2-hydroxy-2-methylpropanoyl)oxy]-9-(2-methoxy-2-oxoethyl)-8,9a,11a-trimethyl-3-oxo-1,3,4,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-6,8-methanoindeno[5,4-f]isochromen-12-yl (2E)-2-methylbut-2-enoate		chebi:35681	chebi:25248	chebi:18946	chebi:47622	chebi:26878		reaxys	21299048;	;formula	C40H50O15;	;pmid	21268637
chebi:124577				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		InChI=1S/C22H28N4O4/c1-14-12-26(15(2)13-27)22(29)18-10-17(4-5-19(18)30-20(14)11-23-3)25-21(28)16-6-8-24-9-7-16/h4-10,14-15,20,23,27H,11-13H2,1-3H3,(H,25,28)/t14-,15+,20-/m0/s1	ZXKRGMHNDBNPIZ-MDOVXXIYSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CNC)[C@H](C)CO	412.483	C22H28N4O4		chebi:25529		lincs	LSM-36019;	;formula	C22H28N4O4
chebi:58086		chebi:57821		UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-)		UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate trianion	1146.91410	uridine 5'-(3-{2-acetamido-3-O-[(2R,5R,8S,16S)-8-(4-azaniumylbutyl)-2,13-dicarboxylato-5,16-dimethyl-4,7,10,15,18-pentaoxo-3,6,9,14,17-pentaazaicosan-19-yl]-2-deoxy-D-glucopyranosyl} diphosphate)	UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine trianion	InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/p-3/t16-,17+,18-,19-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,39?/m1/s1	C40H62N9O26P2	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O	PFMVORMCVGOQKR-XEKCPOMLSA-K				formula	C40H62N9O26P2
chebi:112152				3-phenyl-5-(2-phenylphenyl)-1,2,4-oxadiazole		NBYSMABLVSMRAW-UHFFFAOYSA-N	298.339	InChI=1S/C20H14N2O/c1-3-9-15(10-4-1)17-13-7-8-14-18(17)20-21-19(22-23-20)16-11-5-2-6-12-16/h1-14H	C20H14N2O	C1=CC=C(C=C1)C2=CC=CC=C2C3=NC(=NO3)C4=CC=CC=C4				lincs	LSM-23564;	;formula	C20H14N2O
chebi:124215				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		592.729	C36H40N4O4	IQSVNIDGIMJPQN-SCZOVYFASA-N	InChI=1S/C36H40N4O4/c1-25-21-40(26(2)24-41)35(42)20-31-19-32(38-36(43)30-15-17-37-18-16-30)13-14-33(31)44-34(25)23-39(3)22-27-9-11-29(12-10-27)28-7-5-4-6-8-28/h4-19,25-26,34,41H,20-24H2,1-3H3,(H,38,43)/t25-,26+,34-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO				lincs	LSM-35657;	;formula	C36H40N4O4
chebi:132550				lysophosphatidylcholine O-14:0		[C@@H](CO*)(COP(OCC[N+](C)(C)C)(=O)[O-])O*	LysoPC(O-14:0)	Lysophosphatidylcholine(O-14:0)	LPC O-14:0	255.206	C22H48NO6P	PC O-14:0_0:0		chebi:64590	chebi:60479		formula	C22H48NO6P
chebi:60057				N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-)		C71H116N2O17P2	1331.63150	2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-mannopyranosyl]-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-glucopyranose	CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]1CO)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate dianion	InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)68(80)69(63(48-75)87-71)88-70-64(72-60(13)76)67(79)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64+,65-,66-,67-,68-,69-,70+,71?/m1/s1	CALMUTCFVFZDOC-NFHVHFPYSA-L				formula	C71H116N2O17P2
chebi:94000				2-[(4-fluoro-3-methylphenyl)sulfonylamino]acetic acid		CC1=C(C=CC(=C1)S(=O)(=O)NCC(=O)O)F	247.245	AEHCUJFRMRNWTB-UHFFFAOYSA-N	InChI=1S/C9H10FNO4S/c1-6-4-7(2-3-8(6)10)16(14,15)11-5-9(12)13/h2-4,11H,5H2,1H3,(H,12,13)	C9H10FNO4S		chebi:35358		lincs	LSM-4587;	;formula	C9H10FNO4S
chebi:105456				4-amino-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]thio]-5-pyrimidinecarboxylic acid ethyl ester		375.401	QEANRWKAACGVQG-UHFFFAOYSA-N	InChI=1S/C17H17N3O5S/c1-2-23-16(22)11-8-19-17(20-15(11)18)26-9-12(21)10-3-4-13-14(7-10)25-6-5-24-13/h3-4,7-8H,2,5-6,9H2,1H3,(H2,18,19,20)	C17H17N3O5S	CCOC(=O)C1=CN=C(N=C1N)SCC(=O)C2=CC3=C(C=C2)OCCO3				lincs	LSM-16819;	;formula	C17H17N3O5S
chebi:7728				octan-1-amine		CCCCCCCCN	octan-1-amine	1-Aminooctane	129.24320	C8H19N	1-octanamine	IOQPZZOEVPZRBK-UHFFFAOYSA-N	InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3	N-Octylamine	Monoctylamine	Octylamine		chebi:17062		cas	111-86-4;	;kegg	C01740;	;reaxys	1679227;	;formula	C8H19N;	;pmid	6216130
chebi:121561				1-(8-quinolinylsulfonyl)-3-piperidinecarboxylic acid ethyl ester		InChI=1S/C17H20N2O4S/c1-2-23-17(20)14-8-5-11-19(12-14)24(21,22)15-9-3-6-13-7-4-10-18-16(13)15/h3-4,6-7,9-10,14H,2,5,8,11-12H2,1H3	XABZKASWEGYHPF-UHFFFAOYSA-N	C17H20N2O4S	CCOC(=O)C1CCCN(C1)S(=O)(=O)C2=CC=CC3=C2N=CC=C3	348.418				lincs	LSM-33004;	;formula	C17H20N2O4S
chebi:33613		chebi:31066	chebi:19286		2,2-bis(4-hydroxyphenyl)propan-1-ol		244.28574	CC(CO)(c1ccc(O)cc1)c1ccc(O)cc1	2,2-bis(4-hydroxyphenyl)-1-propanol	4,4'-(1-hydroxypropane-2,2-diyl)diphenol	2,2-Bis(4-hydroxyphenyl)-1-propanol	InChI=1S/C15H16O3/c1-15(10-16,11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-9,16-18H,10H2,1H3	HHOUSCIEKLBSGQ-UHFFFAOYSA-N	C15H16O3		chebi:26279		cas	142648-65-5;	;um-bbd_compid	c0788;	;kegg	C13631;	;formula	244.28574	C15H16O3
chebi:1909				4-Nitroanilide		165.126	C7H5N2O3R	[O-][N+](=O)c1ccc(NC([*])=O)cc1	4-Nitroanilide				kegg	C02125;	;formula	C7H5N2O3R
chebi:102224				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		530.570	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCCC6=CC=CC=C6	C30H30N2O7	InChI=1S/C30H30N2O7/c33-16-27-29-23(14-21(38-27)15-28(34)31-11-10-18-4-2-1-3-5-18)22-13-20(7-9-24(22)39-29)32-30(35)19-6-8-25-26(12-19)37-17-36-25/h1-9,12-13,21,23,27,29,33H,10-11,14-17H2,(H,31,34)(H,32,35)/t21-,23-,27+,29+/m1/s1	WERZBRNJFLNQTM-YNXFXDROSA-N				lincs	LSM-13580;	;formula	C30H30N2O7
chebi:92246				N1'-[2-[[5-[(dimethylamino)methyl]-2-furanyl]methylthio]ethyl]-N1-methyl-2-nitroethene-1,1-diamine		InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3	CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C	314.405	VMXUWOKSQNHOCA-UHFFFAOYSA-N	C13H22N4O3S		chebi:18000		lincs	LSM-2298;	;formula	C13H22N4O3S
chebi:79564				2,3-Dimethoxy-[2-(4-Pyridinyl)-1-butenyl]phenol		CC\\C(c1ccncc1)=C/c1cccc(OC)c1OC	YXWFEYDSRHCXBA-OUKQBFOZSA-N	4-[1-[(2,3-Dimethoxyphenyl)methylene]propyl]pyridine	InChI=1S/C17H19NO2/c1-4-13(14-8-10-18-11-9-14)12-15-6-5-7-16(19-2)17(15)20-3/h5-12H,4H2,1-3H3/b13-12+	269.33830	C17H19NO2				kegg	C15044;	;formula	C17H19NO2
chebi:128716				cyclohexyl-[(2R,3R)-6-[(3-fluorophenyl)-oxomethyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]methanone		C1CCC(CC1)C(=O)N2[C@H]([C@H](C23CN(C3)C(=O)C4=CC(=CC=C4)F)C5=CC=CC=C5)CO	436.519	InChI=1S/C26H29FN2O3/c27-21-13-7-12-20(14-21)24(31)28-16-26(17-28)23(18-8-3-1-4-9-18)22(15-30)29(26)25(32)19-10-5-2-6-11-19/h1,3-4,7-9,12-14,19,22-23,30H,2,5-6,10-11,15-17H2/t22-,23+/m0/s1	JSXPQFTUYQRARG-XZOQPEGZSA-N	C26H29FN2O3				lincs	LSM-40270;	;formula	C26H29FN2O3
chebi:27970		chebi:2237	chebi:20695		1-(alpha-D-glucos-6-yl)-(1->4)-alpha-D-glucan		6-alpha-D-(1,4-alpha-D-glucano)-glucan	C12H22O11(C6H10O5)n	6-alpha-D-(1,4-alpha-D-Glucano)-glucan		chebi:22385		kegg	C04417;	;formula	C12H22O11(C6H10O5)n
chebi:78121				fatty acid anion 14:0		fatty acid 14:0	227.36298	C14H27O2	[O-]C([*])=O		chebi:58953		formula	C14H27O2
chebi:63919				3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-decanol		1,1,2,2-Tetrahydroperfluoro-1-decanol	8:2 fluorotelomer alcohol	464.11900	JJUBFBTUBACDHW-UHFFFAOYSA-N	InChI=1S/C10H5F17O/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h28H,1-2H2	C10H5F17O	2-(perfluorooctyl)ethanol	OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-1-ol	1H,1H,2H,2H-Perfluorodecanol	8:2 FTOH	2-perfluorooctylethanol		chebi:15734		cas	678-39-7;	;pmid	20518507	22120539	21984479	20721549	20836064	18186332	20836063	22208757	19879662;	;formula	C10H5F17O;	;reaxys	2227487
chebi:129920				[(2S,3R)-3-phenyl-6-(2-thiazolylmethyl)-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol		C1C2(CN1CC3=NC=CS3)[C@@H]([C@H](N2CCC(F)(F)F)CO)C4=CC=CC=C4	YPMHUUPJSIUGKO-NVXWUHKLSA-N	397.459	InChI=1S/C19H22F3N3OS/c20-19(21,22)6-8-25-15(11-26)17(14-4-2-1-3-5-14)18(25)12-24(13-18)10-16-23-7-9-27-16/h1-5,7,9,15,17,26H,6,8,10-13H2/t15-,17-/m1/s1	C19H22F3N3OS				lincs	LSM-41471;	;formula	C19H22F3N3OS
chebi:97667				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F	InChI=1S/C30H30F3N3O5/c1-17(18-5-3-2-4-6-18)34-27(38)15-22-14-24-23-13-21(11-12-25(23)41-28(24)26(16-37)40-22)36-29(39)35-20-9-7-19(8-10-20)30(31,32)33/h2-13,17,22,24,26,28,37H,14-16H2,1H3,(H,34,38)(H2,35,36,39)/t17-,22+,24+,26-,28-/m0/s1	569.573	C30H30F3N3O5	HZCFRKFPOJNJBV-PPBMLJEXSA-N				lincs	LSM-9046;	;formula	C30H30F3N3O5
chebi:67217				1-\{4-[(2-hydroxyethyl)carbamoyl]benzyl\}-1-methylpiperidinium chloride		312.83500	InChI=1S/C16H24N2O2.ClH/c1-18(10-3-2-4-11-18)13-14-5-7-15(8-6-14)16(20)17-9-12-19;/h5-8,19H,2-4,9-13H2,1H3;1H	1-{4-[(2-hydroxyethyl)carbamoyl]benzyl}-1-methylpiperidinium chloride	C16H25ClN2O2	QLFUBTRNYDJFMQ-UHFFFAOYSA-N	N-((4'-((hydroxyethyl)carbamido)phenyl)methyl)-N-methylpiperidinium chloride	[Cl-].C[N+]1(CCCCC1)Cc1ccc(cc1)C(=O)NCCO				reaxys	4897508;	;formula	C16H25ClN2O2
chebi:122142				N,N-dimethyl-2-[(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)thio]ethanamine		C17H21N3S	299.435	CN(C)CCSC1=NC(=NC2=C1CCC2)C3=CC=CC=C3	IQYRIKYSWUXORO-UHFFFAOYSA-N	InChI=1S/C17H21N3S/c1-20(2)11-12-21-17-14-9-6-10-15(14)18-16(19-17)13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3		chebi:35683		lincs	LSM-33585;	;formula	C17H21N3S
chebi:77795				(S)-temafloxacin		(S)-(-)-temafloxacin	417.38110	C[C@H]1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F	QKDHBVNJCZBTMR-NSHDSACASA-N	1-(2,4-difluorophenyl)-6-fluoro-7-[(3S)-3-methylpiperazin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid	InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)/t11-/m0/s1	C21H18F3N3O3	(-)-temafloxacin		chebi:77796		reaxys	4301727;	;formula	C21H18F3N3O3;	;pmid	1846917
chebi:58129				cis-caffeate		Oc1ccc(\\C=C/C([O-])=O)cc1O	(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate	QAIPRVGONGVQAS-RQOWECAXSA-M	179.14950	InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2-	cis-caffeate anion	cis-caffeate(1-)	(2Z)-3-(3,4-dihydroxyphenyl)acrylate	C9H7O4		chebi:36059		metacyc	CPD-8098;	;formula	C9H7O4
chebi:85803				(R)-ethylmalonyl-CoA		InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,14-,17-,18-,19+,23-/m1/s1	VUGZQVCBBBEZQE-XGVFZYDCSA-N	CC[C@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	881.63300	(2R)-ethylmalonyl-coenzyme A	(2R)-ethylmalonyl-CoA	(R)-ethylmalonyl-coenzyme A	C26H42N7O19P3S	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2R)-2-carboxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:37555		reaxys	22539666;	;formula	C26H42N7O19P3S
chebi:36690				imidazo[2,1-i]purine		imidazo[2,1-i]purine	C7H5N5				formula	C7H5N5
chebi:90548				mepiquat		NNCAWEWCFVZOGF-UHFFFAOYSA-N	C1CCCC[N+]1(C)C	C7H16N	1,1-dimethylpiperidin-1-ium	N,N-dimethylpiperidinium	mepiquat	InChI=1S/C7H16N/c1-8(2)6-4-3-5-7-8/h3-7H2,1-2H3/q+1	114.209	1,1-dimethylpiperidinium	1,1-dimethylpiperidinium ion		chebi:35267		cas	15302-91-7;	;pesticides	mepiquat;	;pmid	24303841	23649477	26805918	25333319	24303872;	;formula	C7H16N;	;reaxys	1421549
chebi:110294				2-[(1S,3S,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCCC5=CC=CC=C5	519.565	InChI=1S/C29H30FN3O5/c30-23-8-4-5-9-24(23)33-29(36)32-19-10-11-25-21(14-19)22-15-20(37-26(17-34)28(22)38-25)16-27(35)31-13-12-18-6-2-1-3-7-18/h1-11,14,20,22,26,28,34H,12-13,15-17H2,(H,31,35)(H2,32,33,36)/t20-,22+,26-,28-/m0/s1	OEYUNRREIFVABF-HYRFHYEVSA-N	C29H30FN3O5				lincs	LSM-21743;	;formula	C29H30FN3O5
chebi:125524				10-(3-aminopropyl)-8-chlorophenothiazine-2,3-diol		322.811	InChI=1S/C15H15ClN2O2S/c16-9-2-3-14-10(6-9)18(5-1-4-17)11-7-12(19)13(20)8-15(11)21-14/h2-3,6-8,19-20H,1,4-5,17H2	C1=CC2=C(C=C1Cl)N(C3=CC(=C(C=C3S2)O)O)CCCN	DGBZHMALEIDADV-UHFFFAOYSA-N	C15H15ClN2O2S				lincs	LSM-37034;	;formula	C15H15ClN2O2S
chebi:33946				erythrose		C4H8O4		chebi:23957		wikipedia	Erythrose;	;knapsack	C00007412;	;formula	C4H8O4;	;pmid	24934564
chebi:104223				N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-pyridinyl)ethanamine		InChI=1S/C17H22N2O2/c1-19(11-9-15-6-4-5-10-18-15)13-14-7-8-16(20-2)17(12-14)21-3/h4-8,10,12H,9,11,13H2,1-3H3	CN(CCC1=CC=CC=N1)CC2=CC(=C(C=C2)OC)OC	C17H22N2O2	JHKSCNYRZDUCHF-UHFFFAOYSA-N	286.369		chebi:51681		lincs	LSM-15587;	;formula	C17H22N2O2
chebi:59288				(S)-butoconazole		InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2/t16-/m0/s1	C19H17Cl3N2S	SWLMUYACZKCSHZ-INIZCTEOSA-N	1-{(2S)-4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole	Clc1ccc(CC[C@@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1	411.77600		chebi:3240		beilstein	6374957;	;reaxys	6374957;	;formula	C19H17Cl3N2S
chebi:29613				3-O-(alpha-L-oleandrosyl)oleandolide		530.64810	L-oleandrosyl-oleandolide	C27H46O10	(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6,14-dihydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside	CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C	L-Oleandrosyl-oleandolide	WBLQSDZLJBWRPL-WQMXQYMNSA-N	InChI=1S/C27H46O10/c1-12-10-27(11-34-27)25(31)15(4)22(29)13(2)17(6)36-26(32)16(5)24(14(3)21(12)28)37-20-9-19(33-8)23(30)18(7)35-20/h12-24,28-30H,9-11H2,1-8H3/t12-,13-,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24-,27+/m0/s1		chebi:25106		kegg	C11992;	;pmid	11514520;	;formula	C27H46O10;	;lipid_maps_instance	LMPK04000033
chebi:131652				cholestanoyl-CoA(4-)		[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)*)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	C22H31N7O17P3SR	790.507		chebi:131622		formula	C22H31N7O17P3SR
chebi:59986				N(alpha)-formyl-N(epsilon)-fructosyllysine		N(alpha)-Formyl-N(epsilon)-fructoselysine	N(6)-(1-deoxy-D-fructos-1-yl)-N(2)-formyl-L-lysine	alpha-formyl-epsilon-1-deoxyfructosyl-L-lysine	N(alpha)-formyl-N(epsilon)-fructosyl-L-lysine	C13H24N2O8	[H]C(=O)N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O	VUDOMKMNAWXLBB-JTLRNRKASA-N	336.33830	alpha-N-Formyl-(epsilon-N-1-deoxy-1-fructosyl)-L-lysine	InChI=1S/C13H24N2O8/c16-6-10(19)12(21)11(20)9(18)5-14-4-2-1-3-8(13(22)23)15-7-17/h7-8,10-12,14,16,19-21H,1-6H2,(H,15,17)(H,22,23)/t8-,10+,11+,12+/m0/s1		chebi:24079	chebi:35258		beilstein	2396807;	;cas	23931-59-1;	;pmid	2917974;	;formula	C13H24N2O8
chebi:13614		chebi:20681		6,7-dihydropteridines		C6N4R6	[*]c1nc([*])c2=NC([*])([*])C([*])([*])N=c2n1				formula	C6N4R6
chebi:17539		chebi:20824	chebi:12271		9-cis,11-trans-octadecadienoate		C18H31O2	279.43754	CCCCCC\\C=C\\C=C/CCCCCCCC([O-])=O	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/p-1/b8-7+,10-9-	JBYXPOFIGCOSSB-GOJKSUSPSA-M	(9Z,11E)-octadeca-9,11-dienoate		chebi:38393		pmid	16890934;	;formula	C18H31O2
chebi:108878				N-[(2S,3R)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO	608.607	PUSPJJJYURZHGK-QJMRKGMQSA-N	InChI=1S/C29H35F3N4O7/c1-17-13-36(18(2)15-37)27(39)11-19-10-20(33-26(38)8-9-29(30,31)32)4-6-22(19)43-25(17)14-35(3)28(40)34-21-5-7-23-24(12-21)42-16-41-23/h4-7,10,12,17-18,25,37H,8-9,11,13-16H2,1-3H3,(H,33,38)(H,34,40)/t17-,18-,25-/m1/s1	C29H35F3N4O7				lincs	LSM-20277;	;formula	C29H35F3N4O7
chebi:18317		chebi:12578	chebi:21875		N-acetyl-LL-2,6-diaminopimelate(2-)		C9H14N2O5	N2-acetyl-LL-2,6-diaminopimelate	N(6)-acetyl-L-2,6-diaminoheptanedioate	230.21790	N6-acetyl-L-2,6-diaminopimelate	N-acetyl-LL-2,6-diaminopimelate dianion	N-acetyl-L,L-2,6-diaminoheptanedioate	(2S,6S)-2-acetamido-6-aminoheptanedioate	N-acetyl-L,L-DAP	N-acetyl-L,L-2,6-diaminopimelate	CC(=O)N[C@@H](CCC[C@H](N)C([O-])=O)C([O-])=O	N(6)-acetyl-L,L-2,6-diaminoheptanedioate	N(2)-acetyl-L,L-2,6-diaminoheptanedioate	N-acetyl-LL-2,6-diaminopimelate	N-acetyl-LL-2,6-diaminoheptanedioate	N2-acetyl-LL-2,6-diaminoheptanedioate	N6-acetyl-LL-2,6-diaminoheptanedioate	N6-acetyl-L-2,6-diaminoheptanedioate	N6-acetyl-L,L-2,6-diaminopimelate	N6-acetyl-LL-2,6-diaminopimelate		chebi:28965		kegg	C04390;	;metacyc	CPD-1771;	;formula	C9H14N2O5
chebi:109382				3-amino-4,6-dimethyl-N-(thiophen-2-ylmethylideneamino)-2-thieno[2,3-b]pyridinecarboxamide		CC1=CC(=NC2=C1C(=C(S2)C(=O)NN=CC3=CC=CS3)N)C	XVVUWKWSRDRMEN-UHFFFAOYSA-N	InChI=1S/C15H14N4OS2/c1-8-6-9(2)18-15-11(8)12(16)13(22-15)14(20)19-17-7-10-4-3-5-21-10/h3-7H,16H2,1-2H3,(H,19,20)	330.431	C15H14N4OS2				lincs	LSM-20780;	;formula	C15H14N4OS2
chebi:126917				(1R,2aS,8bS)-1-(hydroxymethyl)-4-[(4-methoxyphenyl)-oxomethyl]-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		C23H27N3O4	CC(C)NC(=O)N1[C@@H]2CN(C3=CC=CC=C3[C@@H]2[C@@H]1CO)C(=O)C4=CC=C(C=C4)OC	409.479	InChI=1S/C23H27N3O4/c1-14(2)24-23(29)26-19-12-25(22(28)15-8-10-16(30-3)11-9-15)18-7-5-4-6-17(18)21(19)20(26)13-27/h4-11,14,19-21,27H,12-13H2,1-3H3,(H,24,29)/t19-,20+,21+/m1/s1	ZFSASZLDLYDYGX-HKBOAZHASA-N				lincs	LSM-38480;	;formula	C23H27N3O4
chebi:82767				4-(5-O-phosphonato-beta-D-ribofuranosyl)phenol(2-)		C11H13O8P	(1S)-1,4-anhydro-1-(4-hydroxyphenyl)-5-O-phosphonato-D-ribitol	InChI=1S/C11H15O8P/c12-7-3-1-6(2-4-7)11-10(14)9(13)8(19-11)5-18-20(15,16)17/h1-4,8-14H,5H2,(H2,15,16,17)/p-2/t8-,9-,10-,11+/m1/s1	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1ccc(O)cc1	4-(beta-D-ribofuranosyl)phenol 5'-phosphate	304.19100	PXLPZQRJCCAXJV-DBIOUOCHSA-L				metacyc	CPD-16964;	;formula	C11H13O8P;	;pmid	21634403
chebi:78079				triacontatetraenoate		C30H51O2	[O-]C([*])=O	443.7247	Triacontatetraenoate		chebi:76567	chebi:58950		formula	C30H51O2
chebi:100394				(2S,3S,3aR,9bR)-1-[cyclobutyl(oxo)methyl]-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester		YQHVQTZYSLOMSV-MMKMLUHNSA-N	InChI=1S/C24H25FN2O5/c1-32-24(31)21-18(12-28)17-11-26-19(20(17)27(21)22(29)14-3-2-4-14)10-9-16(23(26)30)13-5-7-15(25)8-6-13/h5-10,14,17-18,20-21,28H,2-4,11-12H2,1H3/t17-,18-,20+,21-/m0/s1	C24H25FN2O5	440.465	COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)F)[C@@H]2N1C(=O)C5CCC5)CO		chebi:51569		lincs	LSM-11769;	;formula	C24H25FN2O5
chebi:89666				Angiotensin III		QMMRCKSBBNJCMR-KMZPNFOHSA-N	O=C(N1[C@@H](CCC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(O)=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)CC3=CC=C(O)C=C3)[C@H](CC)C)CC=4NC=NC4	InChI=1S/C46H66N12O9/c1-5-27(4)38(57-40(61)33(21-29-15-17-31(59)18-16-29)53-42(63)37(26(2)3)56-39(60)32(47)13-9-19-51-46(48)49)43(64)54-34(23-30-24-50-25-52-30)44(65)58-20-10-14-36(58)41(62)55-35(45(66)67)22-28-11-7-6-8-12-28/h6-8,11-12,15-18,24-27,32-38,59H,5,9-10,13-14,19-23,47H2,1-4H3,(H,50,52)(H,53,63)(H,54,64)(H,55,62)(H,56,60)(H,57,61)(H,66,67)(H4,48,49,51)/t27-,32-,33-,34-,35-,36-,37-,38-/m0/s1	C46H66N12O9	Des-Asp-1-Angiotensin II	(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid	931.093		chebi:16670		wikipedia	Angiotensin III;	;cas	12687-51-3;	;hmdb	HMDB01036;	;pmid	8923799	6088844	3893156	2197067	16149578	12584663	8170622	16842210	15894523	11751722	11295571	6316802	12609766	17210474	6183092	9857379	7850406	15748538	12428219	10778144	9370053	6324655	190880	8574286	17094048	9655649	14996614	3284361	9537002	15529593;	;formula	C46H66N12O9
chebi:63856				4,8-dimethylnonanoyl-CoA		InChI=1S/C32H56N7O17P3S/c1-19(2)7-6-8-20(3)9-10-23(41)60-14-13-34-22(40)11-12-35-30(44)27(43)32(4,5)16-53-59(50,51)56-58(48,49)52-15-21-26(55-57(45,46)47)25(42)31(54-21)39-18-38-24-28(33)36-17-37-29(24)39/h17-21,25-27,31,42-43H,6-16H2,1-5H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t20?,21-,25-,26-,27+,31-/m1/s1	4,8-dimethylnonanoyl-Coenzyme A	YGNKJFPEXQCWDB-ANHZDMDASA-N	CC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C32H56N7O17P3S	935.81000		chebi:61907	chebi:18100		formula	C32H56N7O17P3S
chebi:73266				fradafiban		367.39840	(3S,5S)-5-(((4'-amidino-4-biphenylyl)oxy)methyl)-2-oxo-3-pyrrolidineacetic acid	InChI=1S/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16H,9-11H2,(H3,21,22)(H,23,26)(H,24,25)/t15-,16-/m0/s1	(3S-trans)-5-[[[4'-(aminoiminomethyl)[1,1'-biphenyl]-4-yl]oxy]methyl]-2-oxo-3-pyrrolidineacetic acid	IKZACQMAVUIGPY-HOTGVXAUSA-N	fradafiban	[H][C@@]1(COc2ccc(cc2)-c2ccc(cc2)C(N)=N)C[C@@H](CC(O)=O)C(=O)N1	C20H21N3O4	[(3S,5S)-5-{[(4'-carbamimidoylbiphenyl-4-yl)oxy]methyl}-2-oxopyrrolidin-3-yl]acetic acid	fradafibanum		chebi:74223	chebi:25384		cas	148396-36-5;	;reaxys	8585909;	;formula	C20H21N3O4;	;pmid	10566068	9352399	9286940
chebi:60432				P. stuartii O33 O-specific polysaccharide		P. stuartii O33 O-PS	899.82420	(C34H52N4O23)n	[6)-alpha-D-GlcpNAc-(1->4)-alpha-D-GalpA-(1->3)-alpha-D-GlcpNAc-(1->3)-beta-D-Quip4N(Ac-D-Asp)-(1->]n	Providencia stuartii O33 O-specific polysaccharide	[6)-alpha-D-GlcNAc-(1->4)-alpha-D-GalA-(1->3)-alpha-D-GlcNAc-(1->3)-beta-D-Qui4N(Ac-D-Asp)-(1->]n				pmid	15145457;	;formula	(C34H52N4O23)n
chebi:70784				CDP-alpha-D-abequose(2-)		InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,7-,8-,9-,11-,12-,13-,14-/m1/s1	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O	cytidine 5'-[3-(3,6-dideoxy-alpha-D-xylo-hexopyranosyl) diphosphate]	CDP-alpha-D-abequose	JHEDABDMLBOYRG-YGBYUOMUSA-L	CDP-3,6-dideoxy-alpha-D-xylo-hexose	531.30230	C15H23N3O14P2		chebi:57619		metacyc	CDP-ABEQUOSE;	;formula	C15H23N3O14P2;	;pmid	8071227
chebi:72683				1-myristoyl-sn-glycerol 3-phosphate(2-)		1-tetradecanoyl-sn-glycerol 3-phosphate	InChI=1S/C17H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)23-14-16(18)15-24-25(20,21)22/h16,18H,2-15H2,1H3,(H2,20,21,22)/p-2/t16-/m1/s1	LPA(14:0/0:0)	380.41350	CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O	C17H33O7P	(2R)-2-hydroxy-3-(tetradecanoyloxy)propyl phosphate	FAZBDRGXCKPVJU-MRXNPFEDSA-L		chebi:62643		formula	C17H33O7P
chebi:124040				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		InChI=1S/C29H47N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h13-14,16,20-23,27,30,33H,5-12,15,17-19H2,1-4H3,(H,31,34)/t20-,21+,22+,27-/m0/s1	JMPHEZKYQLUQMM-HQKZVIGLSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CNC	517.702	C29H47N3O5		chebi:24995		lincs	LSM-35482;	;formula	C29H47N3O5
chebi:95429				(3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	InChI=1S/C32H47N3O6/c1-22-17-35(23(2)20-36)32(37)27-16-26(33(4)5)11-13-28(27)41-24(3)9-7-8-14-38-31(22)19-34(6)18-25-10-12-29-30(15-25)40-21-39-29/h10-13,15-16,22-24,31,36H,7-9,14,17-21H2,1-6H3/t22-,23-,24+,31-/m1/s1	WIYHORLWMFSPCL-FILQNJKGSA-N	569.733	C32H47N3O6		chebi:24995		lincs	LSM-6808;	;formula	C32H47N3O6
chebi:18120		chebi:12110	chebi:20548	chebi:2036		5-aminopentanamide		116.16166	OTIAVLWNTIXJDO-UHFFFAOYSA-N	5-aminovaleramide	5-aminopentanamide	5-aminovaleric acid amide	NCCCCC(N)=O	InChI=1S/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)	C5H12N2O	5-Aminopentanamide		chebi:29348		cas	13023-70-6;	;kegg	C00990;	;formula	C5H12N2O
chebi:77231				(13Z,16Z,19Z,22Z)-octacosatetraenoate		(13Z,16Z,19Z,22Z)-octacosatetraenoate	415.67210	all-cis-octacosa-13,16,19,22-tetraenoate	(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoate	InChI=1S/C28H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-27H2,1H3,(H,29,30)/p-1/b7-6-,10-9-,13-12-,16-15-	LPLFLSUGEHBUTE-DOFZRALJSA-M	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCC([O-])=O	C28H47O2	C28:4(omega-6)(1-)		chebi:76567	chebi:58950	chebi:78062		formula	C28H47O2
chebi:15753		chebi:1247	chebi:11635	chebi:19737		2-oxoadipic acid		2-Oxoadipate	2-oxohexanedioic acid	2-Oxoadipic acid	OC(=O)CCCC(=O)C(O)=O	160.12472	InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)	FGSBNBBHOZHUBO-UHFFFAOYSA-N	C6H8O5		chebi:36145		kegg	C00322;	;hmdb	HMDB00225;	;formula	C6H8O5;	;cas	3184-35-8;	;reaxys	1772134;	;knapsack	C00000770;	;pmid	23150724	11013234	21228461
chebi:39244				alpha,beta-trehalose		C12H22O11	alpha-D-Glcp-(1<->1)-beta-D-Glcp	beta-D-glucopyranosyl alpha-D-glucopyranoside	alpha-D-glucopyranosyl beta-D-glucopyranoside	342.29648	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1	HDTRYLNUVZCQOY-BTLHAWITSA-N	OC[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O		chebi:22390	chebi:27082	chebi:22798		beilstein	1351187	6572855;	;formula	C12H22O11
chebi:99909				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		589.991	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC=C(C=C5)Cl	C29H27ClF3N3O5	InChI=1S/C29H27ClF3N3O5/c30-18-5-1-16(2-6-18)14-34-26(38)13-21-12-23-22-11-20(9-10-24(22)41-27(23)25(15-37)40-21)36-28(39)35-19-7-3-17(4-8-19)29(31,32)33/h1-11,21,23,25,27,37H,12-15H2,(H,34,38)(H2,35,36,39)/t21-,23+,25+,27-/m1/s1	QUFPSNAFNYGAMM-WFHOOFKDSA-N				lincs	LSM-11288;	;formula	C29H27ClF3N3O5
chebi:27615		chebi:18528	chebi:19650	chebi:173		(2-naphthyl)methanol		(naphthalen-2-yl)methanol	MFGWMAAZYZSWMY-UHFFFAOYSA-N	InChI=1S/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2	2-Naphthalenemethanol	naphthalen-2-yl-methanol	2-Hydroxymethylnaphthalene	OCc1ccc2ccccc2c1	C11H10O	158.19650	(2-Naphthyl)methanol	2-naphthylmethanol		chebi:38138		um-bbd_compid	c0700;	;pdbechem	2NA;	;kegg	C02909;	;formula	C11H10O;	;cas	1592-38-7;	;pmid	6696408	6137337	11112585	2865100;	;reaxys	1859410
chebi:124904				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	InChI=1S/C33H39N3O6/c1-22-17-36(23(2)20-37)33(39)16-26-15-27(34-32(38)14-24-7-5-4-6-8-24)10-12-28(26)42-31(22)19-35(3)18-25-9-11-29-30(13-25)41-21-40-29/h4-13,15,22-23,31,37H,14,16-21H2,1-3H3,(H,34,38)/t22-,23-,31-/m1/s1	573.681	WEABPWUDUMFAMI-CEFNRUSXSA-N	C33H39N3O6		chebi:22160		lincs	LSM-36346;	;formula	C33H39N3O6
chebi:79583				3-Methoxy-D-homoestra-1,3,5(10),8,14-pentaen-17abeta-ol		InChI=1S/C20H24O2/c1-20-11-10-16-15-9-7-14(22-2)12-13(15)6-8-17(16)18(20)4-3-5-19(20)21/h4,7,9,12,19,21H,3,5-6,8,10-11H2,1-2H3/t19-,20-/m0/s1	C20H24O2	GCSVNNSSUFCOCR-PMACEKPBSA-N	296.40340	COc1ccc2c(CCC3=C2CC[C@]2(C)[C@@H](O)CCC=C32)c1				kegg	C15063;	;formula	C20H24O2
chebi:74965				1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphocholine		O=C(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)O[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])COC(=O)CCCCCCCCCCCCCCCCC	InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,44H,6-13,15,17-19,21,23-24,26,28-30,32,34-43H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t44-/m1/s1	Phosphatidylcholine(18:0/20:4)	1-stearoyl-2-arachidonoyl-GPC (18:0/20:4)	PC(18:0/20:4(5Z,8Z,11Z,14Z))	PC(18:0/20:4)	PC(18:0/20:4n6)	1-stearoyl-2-arachidonoylphosphatidylcholine	Phosphatidylcholine(38:4)	(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(stearoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	Phosphatidylcholine(18:0/20:4n6)	PSVRFUPOQYJOOZ-QNPWAGBNSA-N	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphocholine	PC(18:0/20:4w6)	PC(18:0/20:4omega6)	Phosphatidylcholine(18:0/20:4omega6)	810.137	Phosphatidylcholine(18:0/20:4w6)	1-stearoyl-2-arachidonoyl-GPC	GPC(18:0/20:4)	PC(38:4)	1-C18:0-2-C20:4(omega-6)-phosphatidylcholine	C46H84NO8P	1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphocholine	(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:64526		hmdb	HMDB08048;	;reaxys	6090084;	;formula	C46H84NO8P;	;lipid_maps_instance	LMGP01010802
chebi:109519				N-[6-methyl-1-(2-methylpropyl)-3-pyrazolo[3,4-b]quinolinyl]-2-furancarboxamide		WMVQZIABIMIQEH-UHFFFAOYSA-N	C20H20N4O2	348.399	InChI=1S/C20H20N4O2/c1-12(2)11-24-19-15(10-14-9-13(3)6-7-16(14)21-19)18(23-24)22-20(25)17-5-4-8-26-17/h4-10,12H,11H2,1-3H3,(H,22,23,25)	CC1=CC2=CC3=C(N=C2C=C1)N(N=C3NC(=O)C4=CC=CO4)CC(C)C				lincs	LSM-20917;	;formula	C20H20N4O2
chebi:38011				1,2,4-benzotriazine		131.13482	C7H5N3	InChI=1S/C7H5N3/c1-2-4-7-6(3-1)8-5-9-10-7/h1-5H	GDAXJBDYNVDMDF-UHFFFAOYSA-N	c1ccc2nncnc2c1	1,2,4-Benzotriazene	1,2,4-benzotriazine		chebi:39097		cas	254-87-5;	;beilstein	111679;	;formula	C7H5N3
chebi:30351				2,2'-bipyridine		c1ccc(nc1)-c1ccccn1	InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H	alpha,alpha'-bipyridine	alpha,alpha'-bipyridyl	alpha,alpha'-dipyridine	2,2'-bipyridine	alpha,alpha'-dipyridyl	ROFVEXUMMXZLPA-UHFFFAOYSA-N	bpy	2,2'-bipyridyl	2,2'-Bipyridin	2,2'-dipyridyl	2-(2-pyridyl)pyridine	C10H8N2	2,2'-dipyridine	156.18400		chebi:35545		wikipedia	2\,2%27-Bipyridine;	;beilstein	113089;	;formula	C10H8N2;	;gmelin	3720	936807;	;cas	366-18-7;	;metacyc	CPD-8819;	;pmid	15998024	11564534;	;reaxys	113089
chebi:132739				mono(7-carboxyheptyl) phthalate		2-{[(7-carboxyheptyl)oxy]carbonyl}benzoic acid	InChI=1S/C16H20O6/c17-14(18)10-4-2-1-3-7-11-22-16(21)13-9-6-5-8-12(13)15(19)20/h5-6,8-9H,1-4,7,10-11H2,(H,17,18)(H,19,20)	C16H20O6	C(CCCCC(=O)O)CCOC(C=1C=CC=CC1C(=O)O)=O	308.327	1,2-benzenedicarboxylic acid, mono(7-carboxyheptyl) ester	MVSRWFURCUZTAM-UHFFFAOYSA-N	1,2-benzenedicarboxylic acid, mono-7-carboxyheptyl ester	mono-7-carboxyheptyl phthalate		chebi:132610		cas	856869-57-3;	;formula	C16H20O6
chebi:91300				(9Z,12R)-12,18-dihydroxyoctadecenoate		(12R),18-dihydroxy-(9Z)-octadecenoate	CZPHPIIPERYZSA-OOYWPUHTSA-M	InChI=1S/C18H34O4/c19-16-12-8-7-10-14-17(20)13-9-5-3-1-2-4-6-11-15-18(21)22/h5,9,17,19-20H,1-4,6-8,10-16H2,(H,21,22)/p-1/b9-5-/t17-/m0/s1	313.453	C18H33O4	(9Z,12R)-12,18-dihydroxyoctadec-9-enoate	[O-]C(CCCCCCC/C=C\\C[C@@H](CCCCCCO)O)=O	(R)-12,18-dihydroxyoleate		chebi:131870	chebi:76307	chebi:57560		formula	C18H33O4
chebi:72577				coumestans		pterocarpenes	C15O2R10	212.15930	[*]c1c([*])c([*])c-2c(OC([*])([*])c3c-2oc2c([*])c([*])c([*])c([*])c32)c1[*]				formula	C15O2R10
chebi:4714				dracorubin		(2S)-5-methoxy-8-methyl-2,12-diphenyl-3,4-dihydro-2H,9H-dipyrano[2,3-a:2',3',4'-kl]xanthen-9-one	488.53000	C32H24O5	COc1cc2oc3c(C)c(=O)cc4oc(cc(c2c2O[C@@H](CCc12)c1ccccc1)c34)-c1ccccc1	FWKBXSPDFCAHFN-DEOSSOPVSA-N	InChI=1S/C32H24O5/c1-18-23(33)16-27-29-22(15-25(35-27)20-11-7-4-8-12-20)30-28(37-31(18)29)17-26(34-2)21-13-14-24(36-32(21)30)19-9-5-3-6-10-19/h3-12,15-17,24H,13-14H2,1-2H3/t24-/m0/s1		chebi:35618		cas	6219-63-2;	;kegg	C09726;	;knapsack	C00000955;	;reaxys	68897;	;formula	C32H24O5
chebi:18419		chebi:6349	chebi:24994	chebi:11015		lactaldehyde		2-hydroxypropionaldehyde	2-Hydroxypropionaldehyde	Lactaldehyde	C3H6O2	[H]C(=O)C(C)O	2-hydroxypropanal	InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3	2-Hydroxypropanal	BSABBBMNWQWLLU-UHFFFAOYSA-N	74.07854		chebi:26282	chebi:50413		cas	598-35-6;	;kegg	C05999;	;formula	C3H6O2
chebi:74836				1-oleoyl-2-palmitoyl-sn-glycero-3-phosphate		1-(9Z-octadecenoyl)-2-hexadecanoyl-glycero-3-phosphate	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP(O)(O)=O	ZSXHMDPHNCOWSV-QEJMHMKOSA-N	PA(18:1(9Z)/16:0)	InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/b18-17-/t35-/m1/s1	C37H71O8P	1-(9Z)-octadecenoyl-2-hexadecanoyl-sn-glycero-3-phosphate	674.92860	(2R)-2-(hexadecanoyloxy)-3-(phosphonooxy)propyl (9Z)-octadec-9-enoate		chebi:64869		formula	C37H71O8P;	;lipid_maps_instance	LMGP10010964
chebi:100348				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C22H21F3N2O6	InChI=1S/C22H21F3N2O6/c23-22(24,25)11-1-3-12(4-2-11)26-21(31)27-13-5-6-17-15(7-13)16-8-14(9-19(29)30)32-18(10-28)20(16)33-17/h1-7,14,16,18,20,28H,8-10H2,(H,29,30)(H2,26,27,31)/t14-,16+,18-,20-/m1/s1	RRHNJWQDAKAZMZ-IHMNZUQTSA-N	466.408	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)O				lincs	LSM-11723;	;formula	C22H21F3N2O6
chebi:112970				N-[[(4-oxo-1-phenyl-5-pyrazolo[3,4-d]pyrimidinyl)amino]-sulfanylidenemethyl]benzamide		390.420	C19H14N6O2S	C1=CC=C(C=C1)C(=O)NC(=S)NN2C=NC3=C(C2=O)C=NN3C4=CC=CC=C4	DPZPUAUTPMFTAC-UHFFFAOYSA-N	InChI=1S/C19H14N6O2S/c26-17(13-7-3-1-4-8-13)22-19(28)23-24-12-20-16-15(18(24)27)11-21-25(16)14-9-5-2-6-10-14/h1-12H,(H2,22,23,26,28)				lincs	LSM-24380;	;formula	C19H14N6O2S
chebi:96722				N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		538.683	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO	MFJAJISBYJYJML-NNMXDRDESA-N	C24H34N4O6S2	InChI=1S/C24H34N4O6S2/c1-17(2)7-8-20-9-10-23-21(11-20)34-22(18(3)12-28(19(4)15-29)35(23,30)31)13-27(6)36(32,33)24-14-26(5)16-25-24/h9-11,14,16-19,22,29H,12-13,15H2,1-6H3/t18-,19+,22+/m0/s1		chebi:35618		lincs	LSM-8101;	;formula	C24H34N4O6S2
chebi:125327				2-(2-chloroanilino)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-thiazolone		C17H13ClN2O3S	360.816	COC1=C(C=CC(=C1)C=C2C(=O)N=C(S2)NC3=CC=CC=C3Cl)O	InChI=1S/C17H13ClN2O3S/c1-23-14-8-10(6-7-13(14)21)9-15-16(22)20-17(24-15)19-12-5-3-2-4-11(12)18/h2-9,21H,1H3,(H,19,20,22)	CEYSJUACBKYCKN-UHFFFAOYSA-N		chebi:51683		lincs	LSM-36799;	;formula	C17H13ClN2O3S
chebi:34321				3,3'-Dimethylbisphenol A		Cc1cc(ccc1O)C(C)(C)c1ccc(O)c(C)c1	C17H20O2	3,3'-Dimethylbisphenol A	YMTYZTXUZLQUSF-UHFFFAOYSA-N	2,2-Bis(4-hydroxy-3-methylphenyl)propane	InChI=1S/C17H20O2/c1-11-9-13(5-7-15(11)18)17(3,4)14-6-8-16(19)12(2)10-14/h5-10,18-19H,1-4H3	256.340				cas	79-97-0;	;kegg	C14339;	;formula	C17H20O2
chebi:27379		chebi:20214	chebi:1693		3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA		C48H78N7O21P3S	[H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C	3alpha,7alpha,12alpha-Trihydroxy-24-oxo-5beta-cholestanoyl-CoA	3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}	InChI=1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25?,26+,27-,28-,29+,30+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1	AWLXQJGPNLCTLM-YFXOTMPNSA-N	1214.15400	3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-coenzyme A		chebi:23197		kegg	C05467;	;formula	C48H78N7O21P3S
chebi:116820				6-bromo-3-(3-chloroprop-2-enyl)-2-methyl-1H-quinoline-4-thione		BHHIXHMAWNNRDI-UHFFFAOYSA-N	328.656	CC1=C(C(=S)C2=C(N1)C=CC(=C2)Br)CC=CCl	C13H11BrClNS	InChI=1S/C13H11BrClNS/c1-8-10(3-2-6-15)13(17)11-7-9(14)4-5-12(11)16-8/h2,4-7H,3H2,1H3,(H,16,17)				lincs	LSM-28271;	;formula	C13H11BrClNS
chebi:85855				diacylglycerol 46:7		diacylglycerol (46:7)	751.1724	[*]OCC(CO[*])O[*]	C49H82O5	DG(46:7)		chebi:18035		formula	C49H82O5
chebi:43253				3-isobutyl-1-methyl-9H-xanthine		222.24392	3-isobutyl-1-methyl-3,9-dihydro-1H-purine-2,6-dione	3-ISOBUTYL-1-METHYLXANTHINE	C10H14N4O2	1-methyl-3-(2-methylpropyl)-3,9-dihydro-1H-purine-2,6-dione	APIXJSLKIYYUKG-UHFFFAOYSA-N	CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O	InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)		chebi:48518		beilstein	3555164;	;pdbechem	IBM;	;formula	C10H14N4O2
chebi:122651				4-methoxy-N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C26H35N3O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-12-9-20(13-22(23)26(31)29(4)15-24(17)33-6)27-25(30)19-7-10-21(32-5)11-8-19/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18-,24-/m1/s1	NCKJLHVNZDVZFX-QZTZHPFYSA-N	469.574		chebi:24995		lincs	LSM-34094;	;formula	C26H35N3O5
chebi:75399				NU 1025		Cc1nc(=O)c2cccc(O)c2[nH]1	8-hydroxy-2-methylquinazolin-4(1H)-one	InChI=1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13)	YJDAOHJWLUNFLX-UHFFFAOYSA-N	176.17200	C9H8N2O2				lincs	LSM-4643;	;formula	C9H8N2O2;	;cas	90417-38-2;	;drugbank	DB02690;	;pmid	10069454	10914735	9823965	9857092;	;reaxys	10249307
chebi:113771				1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		511.614	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@H](C)CO	FNAJZGJPYUNJBY-PWHSHALESA-N	C27H37N5O5	InChI=1S/C27H37N5O5/c1-17(2)28-26(35)30-22-13-9-12-21-24(22)37-23(18(3)14-32(25(21)34)19(4)16-33)15-31(5)27(36)29-20-10-7-6-8-11-20/h6-13,17-19,23,33H,14-16H2,1-5H3,(H,29,36)(H2,28,30,35)/t18-,19-,23+/m1/s1				lincs	LSM-25203;	;formula	C27H37N5O5
chebi:14434				imidazole		C3H4N2	imidazole				wikipedia	Imidazole;	;formula	C3H4N2
chebi:81520				2,3',4,4',5-Pentachlorobiphenyl		IUTPYMGCWINGEY-UHFFFAOYSA-N	InChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H	Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl	C12H5Cl5	326.43300	PCB 118		chebi:23697	chebi:36721	chebi:27096		cas	31508-00-6;	;kegg	C18118;	;formula	C12H5Cl5
chebi:8746				(R)-salbutamol		Levalbuterol	(-)-Albuterol	239.31070	CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1	C13H21NO3	R-Salbutamol	(-)-Salbutamol	(R)-albuterol	Levosalbutamol	4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol	InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1	NDAUXUAQIAJITI-LBPRGKRZSA-N		chebi:2549		wikipedia	Levalbuterol;	;cas	34391-04-3;	;pdbechem	68H;	;kegg	D08124	C11770;	;formula	C13H21NO3;	;beilstein	5741175;	;lincs	LSM-5480
chebi:116000				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C26H34N4O5/c1-6-24(31)28-19-10-11-20-22(13-19)35-16-18(3)30(26(33)21-9-7-8-12-27-21)14-17(2)23(34-5)15-29(4)25(20)32/h7-13,17-18,23H,6,14-16H2,1-5H3,(H,28,31)/t17-,18-,23+/m1/s1	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=N3)C)OC)C	HPGQIGUDQFUDBC-PNCHPQGNSA-N	482.573	C26H34N4O5		chebi:24995		lincs	LSM-27456;	;formula	C26H34N4O5
chebi:29466				2 -(Butylamido)-4-hydroxybutanoic acid		InChI=1S/C8H15NO4/c1-2-3-7(11)9-6(4-5-10)8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)	CCCC(=O)NC(CCO)C(O)=O	C8H15NO4	189.209	2 -(Butylamido)-4-hydroxybutanoic acid	FWULQXYJOANGSS-UHFFFAOYSA-N		chebi:51569		kegg	C11843;	;formula	C8H15NO4
chebi:81841				cyazofamid		4-chloro-2-cyano-N,N-dimethyl-5-p-tolylimidazole-1-sulfonamide	324.78600	4-chloro-2-cyano-N,N-dimethyl-5-(4-methylphenyl)-1H-imidazole-1-sulfonamide	InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3	YXKMMRDKEKCERS-UHFFFAOYSA-N	CN(C)S(=O)(=O)n1c(nc(Cl)c1-c1ccc(C)cc1)C#N	C13H13ClN4O2S		chebi:87027	chebi:18379		pesticides	cyazofamid;	;kegg	C18573;	;formula	C13H13ClN4O2S;	;cas	120116-88-3;	;patent	CN101647451;	;pmid	11852638	23919901	24176337	12639045	25173365;	;reaxys	9064229
chebi:125148				3-[5-[2-[4-(2-carboxyethenyl)-3-oxo-5-propyl-2-furanyl]propan-2-yl]-4-oxo-2-propyl-3-furanyl]-2-propenoic acid		KWMYIEZXXJZBPU-UHFFFAOYSA-N	C23H28O8	432.465	InChI=1S/C23H28O8/c1-5-7-15-13(9-11-17(24)25)19(28)21(30-15)23(3,4)22-20(29)14(10-12-18(26)27)16(31-22)8-6-2/h9-12,21-22H,5-8H2,1-4H3,(H,24,25)(H,26,27)	CCCC1=C(C(=O)C(O1)C(C)(C)C2C(=O)C(=C(O2)CCC)C=CC(=O)O)C=CC(=O)O				lincs	LSM-36612;	;formula	C23H28O8
chebi:68768				chaetoglocin C		183.20440	InChI=1S/C9H13NO3/c1-3-6-4-10-9(13)7(5(2)11)8(6)12/h6,12H,3-4H2,1-2H3,(H,10,13)/t6-/m1/s1	BKRGUIJDEOVXCR-ZCFIWIBFSA-N	CC[C@@H]1CNC(=O)C(C(C)=O)=C1O	C9H13NO3				pmid	20814854;	;formula	C9H13NO3
chebi:64846				glycyl-AMP(1-)		NCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	InChI=1S/C12H17N6O8P/c13-1-6(19)26-27(22,23)24-2-5-8(20)9(21)12(25-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2,13H2,(H,22,23)(H2,14,15,16)/p-1/t5-,8-,9-,12-/m1/s1	5'-O-[(2-aminoacetoxy)phosphinato]adenosine	glycyl-AMP anion	C12H16N6O8P	glycyl-adenylate(1-)	5'-adenylic acid glycine anhydride anion	HROXHMRQKGGIFT-JJNLEZRASA-M	5'-adenylic acid glycine anhydride(1-)	5'-O-[(glycyloxy)phosphinato]adenosine	403.26460				metacyc	CPD-9993;	;formula	C12H16N6O8P
chebi:49533		chebi:3525		cellohexaose		[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@]3([H])[C@]([H])(O[C@@]([H])(O[C@]4([H])[C@]([H])(O[C@@]([H])(O[C@]5([H])[C@]([H])(O[C@@]([H])(O[C@]6([H])[C@]([H])(O[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]	OCIBBXPLUVYKCH-FYTDUCIRSA-N	beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose	Cellohexaose	C36H62O31	InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+/m1/s1	CELLOHEXAOSE	990.85888				pdbechem	CE6;	;kegg	C06217	G01967;	;formula	C36H62O31
chebi:115204				1-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		C22H36N4O4	PRQHOYZGRSXLAM-TWOQFEAHSA-N	InChI=1S/C22H36N4O4/c1-7-10-23-22(28)24-17-8-9-19-18(11-17)21(27)26(5)13-20(29-6)15(2)12-25(4)16(3)14-30-19/h8-9,11,15-16,20H,7,10,12-14H2,1-6H3,(H2,23,24,28)/t15-,16-,20+/m0/s1	420.546	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C)C		chebi:24995		lincs	LSM-26663;	;formula	C22H36N4O4
chebi:132180				quinclorac-dimethylammonium		3,7-dichloroquinoline-8-carboxylic acid--N-methylmethanamine (1/1)	InChI=1S/C10H5Cl2NO2.C2H7N/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6;1-3-2/h1-4H,(H,14,15);3H,1-2H3	287.142	PJPDUXCVLFAQBM-UHFFFAOYSA-N	C12H12Cl2N2O2	C1(=CC=C2C(=C1C(O)=O)N=CC(=C2)Cl)Cl.CNC	3,7-dichloroquinoline-8-carboxylic acid - dimethylamine (1:1)	N-methylmethanaminium 3,7-dichloroquinoline-8-carboxylate				cas	84087-48-9;	;pesticides	derivatives/quinclorac-dimethylammonium;	;reaxys	24106302;	;formula	C12H12Cl2N2O2
chebi:7753				Oligomycin D		777.038	Rutamycin	CC[C@H]1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)C[C@@H](OC(=O)\\C=C\\[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C\\C=C\\C=C\\1)[C@H]2C	LVWVMRBMGDJZLM-WXPRFNGZSA-N	C44H72O11	Oligomycin D	InChI=1S/C44H72O11/c1-11-33-16-14-12-13-15-27(4)41(50)43(10,52)42(51)32(9)40(49)31(8)39(48)30(7)38(47)26(3)17-20-37(46)53-36-24-44(54-34(19-18-33)29(36)6)22-21-25(2)35(55-44)23-28(5)45/h12-14,16-17,20,25-36,38,40-41,45,47,49-50,52H,11,15,18-19,21-24H2,1-10H3/b13-12+,16-14+,20-17+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41-,43+,44-/m1/s1		chebi:25675	chebi:25106		cas	1404-59-7;	;kegg	C11314	D05778;	;formula	C44H72O11
chebi:100820				LSM-12194		InChI=1S/C21H26N4O4/c26-11-15-17-10-24-16(5-4-6-18(24)27)20(25(17)9-14-12-29-13-22-14)19(15)21(28)23-7-2-1-3-8-23/h4-6,12-13,15,17,19-20,26H,1-3,7-11H2/t15-,17-,19+,20+/m0/s1	C21H26N4O4	398.456	PJVBFVCJEZYLHS-SMMRIJLZSA-N	C1CCN(CC1)C(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@H]2N3CC5=COC=N5)CO				lincs	LSM-12194;	;formula	C21H26N4O4
chebi:104442				N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		SSHPSTSVPAJXGJ-RZQQEMMASA-N	C22H33N5O5S	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C22H33N5O5S/c1-15-10-26(4)16(2)13-32-19-8-7-17(24-33(29,30)21-12-25(3)14-23-21)9-18(19)22(28)27(5)11-20(15)31-6/h7-9,12,14-16,20,24H,10-11,13H2,1-6H3/t15-,16+,20+/m0/s1	479.595		chebi:24995		lincs	LSM-15806;	;formula	C22H33N5O5S
chebi:79528				4-Aminoestra-1,3,5(10)-triene-3,17beta-diol		C[C@]12CC[C@H]3[C@@H](CCc4c(N)c(O)ccc34)[C@@H]1CC[C@@H]2O	InChI=1S/C18H25NO2/c1-18-9-8-11-10-4-6-15(20)17(19)13(10)3-2-12(11)14(18)5-7-16(18)21/h4,6,11-12,14,16,20-21H,2-3,5,7-9,19H2,1H3/t11-,12-,14+,16+,18+/m1/s1	287.39660	DIDANTCTDBQPRP-ZHIYBZGJSA-N	C18H25NO2				kegg	C15005;	;formula	C18H25NO2
chebi:122395				N-[(2R,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide		CSAZNKSAKUIKBW-QRQLOZEOSA-N	419.496	C1C[C@H]([C@@H](O[C@H]1CCNS(=O)(=O)C2=CC=CC=C2)CO)NC(=O)C3=CN=CC=C3	InChI=1S/C20H25N3O5S/c24-14-19-18(23-20(25)15-5-4-11-21-13-15)9-8-16(28-19)10-12-22-29(26,27)17-6-2-1-3-7-17/h1-7,11,13,16,18-19,22,24H,8-10,12,14H2,(H,23,25)/t16-,18-,19+/m1/s1	C20H25N3O5S				lincs	LSM-33838;	;formula	C20H25N3O5S
chebi:71090				N-icosenoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		1-O-beta-D-glucosyl-N-eicosenoyl-15-methylhexadecasphing-4-enine	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	N-eicosenoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine	C43H81NO8	1-O-beta-D-glucosyl-N-icosenoyl-15-methylhexadecasphing-4-enine		chebi:70815		formula	C43H81NO8
chebi:131753				(S)-iclaprim		5-{[(2S)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine	C19H22N4O3	AR 102	InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m1/s1	HWJPWWYTGBZDEG-CQSZACIVSA-N	AR-102	354.404	C=1(C(=CN=C(N1)N)CC=2C=3C=C[C@@](OC3C(=C(C2)OC)OC)(C4CC4)[H])N		chebi:131751		reaxys	20535807;	;formula	C19H22N4O3;	;pmid	19622858
chebi:86253				1-eicosyl-2-docosanoyl-sn-glycero-3-phosphocholine		1-Arachidyl-2-behenoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	BJUWREINODTBMO-ANFMRNGASA-N	PC(O-20:0/22:0)	860.32110	C50H102NO7P	(2R)-2-(docosanoyloxy)-3-(icosyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	InChI=1S/C50H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h49H,6-48H2,1-5H3/t49-/m1/s1		chebi:36702	chebi:85582		hmdb	HMDB13443;	;formula	C50H102NO7P;	;lipid_maps_instance	LMGP01020125
chebi:126129				[(3aR,4S,9bR)-8-(3-methoxyphenyl)-1-[(1-methyl-4-imidazolyl)sulfonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		C23H26N4O4S	CN1C=C(N=C1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CC(=CC=C5)OC)N[C@@H]3CO	InChI=1S/C23H26N4O4S/c1-26-12-22(24-14-26)32(29,30)27-9-8-18-21(13-28)25-20-7-6-16(11-19(20)23(18)27)15-4-3-5-17(10-15)31-2/h3-7,10-12,14,18,21,23,25,28H,8-9,13H2,1-2H3/t18-,21-,23-/m1/s1	454.544	CSGQIFMBSMLAAS-JMUQELJHSA-N				lincs	LSM-37696;	;formula	C23H26N4O4S
chebi:114663				1-(4-methylphenyl)-2-[(1-phenyl-2-imidazolyl)thio]ethanone		308.399	BVTQVXKWNPSFEE-UHFFFAOYSA-N	C18H16N2OS	InChI=1S/C18H16N2OS/c1-14-7-9-15(10-8-14)17(21)13-22-18-19-11-12-20(18)16-5-3-2-4-6-16/h2-12H,13H2,1H3	CC1=CC=C(C=C1)C(=O)CSC2=NC=CN2C3=CC=CC=C3		chebi:76224		lincs	LSM-26125;	;formula	C18H16N2OS
chebi:110366				2-[(1S,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		487.977	C25H30ClN3O5	InChI=1S/C25H30ClN3O5/c1-29(2)13-24(32)28-17-7-8-21-19(9-17)20-10-18(33-22(14-30)25(20)34-21)11-23(31)27-12-15-3-5-16(26)6-4-15/h3-9,18,20,22,25,30H,10-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,20-,22-,25+/m0/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl	JQYAUOPJHODSNH-XZFMWLAQSA-N		chebi:22475		lincs	LSM-21815;	;formula	C25H30ClN3O5
chebi:104888				6,7,8,9-tetrahydro-5H-carbazole-3-carbohydrazide		C13H15N3O	InChI=1S/C13H15N3O/c14-16-13(17)8-5-6-12-10(7-8)9-3-1-2-4-11(9)15-12/h5-7,15H,1-4,14H2,(H,16,17)	C1CCC2=C(C1)C3=C(N2)C=CC(=C3)C(=O)NN	229.278	WMOBXLDPECZNAT-UHFFFAOYSA-N				lincs	LSM-16250;	;formula	C13H15N3O
chebi:87616				alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-\{alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)\}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc		C96H160N6O68	2486.29700	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-{2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)}-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-{alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-{N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)}-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosamine	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-{2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)}-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C96H160N6O68/c1-21-47(118)63(134)68(139)89(146-21)144-20-40-75(59(130)41(83(143)149-40)97-24(4)112)160-86-44(100-27(7)115)60(131)72(36(16-109)156-86)161-92-71(142)76(164-94-80(67(138)53(124)33(13-106)153-94)168-88-46(102-29(9)117)62(133)74(38(18-111)158-88)163-96-82(170-91-70(141)65(136)49(120)23(3)148-91)78(55(126)35(15-108)155-96)166-85-43(99-26(6)114)58(129)51(122)31(11-104)151-85)56(127)39(159-92)19-145-93-79(66(137)52(123)32(12-105)152-93)167-87-45(101-28(8)116)61(132)73(37(17-110)157-87)162-95-81(169-90-69(140)64(135)48(119)22(2)147-90)77(54(125)34(14-107)154-95)165-84-42(98-25(5)113)57(128)50(121)30(10-103)150-84/h21-23,30-96,103-111,118-143H,10-20H2,1-9H3,(H,97,112)(H,98,113)(H,99,114)(H,100,115)(H,101,116)(H,102,117)/t21-,22-,23-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50-,51-,52+,53+,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66-,67-,68-,69-,70-,71-,72+,73+,74+,75+,76-,77-,78-,79-,80-,81+,82+,83+,84+,85+,86-,87-,88-,89+,90-,91-,92-,93-,94+,95-,96-/m0/s1	GalNAca1-3(Fuca1-2)Galb1-4GlcNAcb1-2Mana1-6(GalNAca1-3(Fuca1-2)Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4(Fuca1-6)GlcNAcb	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	ALEVMXJOSYAOGK-ZMMKVGLVSA-N	Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-2Manalpha1-6(Fucalpha1-2(GalNAcalpha1-3)Galbeta1-4GlcNAcbeta1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4(Fucalpha1-6)GlcNAcbeta				pmid	25568069;	;formula	C96H160N6O68
chebi:46923				dioxane		C4H8O2	dioxane				formula	C4H8O2
chebi:69606				clethroidoside F		C56H90O25	(3beta,16alpha,21beta,22alpha)-3-{[beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-16-hydroxy-13,28-epoxyoleanane-21,22-diyl diacetate	1163.29880	3-O-beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl-13beta,28-epoxy-21,22-diacetyl-3beta,16alpha,21beta,22alpha-tetrahydroxyoleanane	HHORBZPRWXKSQO-LKWZKNPLSA-N	CC(=O)O[C@H]1[C@H](OC(C)=O)C(C)(C)C[C@@H]2[C@]11CO[C@@]22CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)C[C@H]1O	InChI=1S/C56H90O25/c1-23(59)74-44-45(75-24(2)60)55-22-73-56(31(55)16-50(44,3)4)15-11-30-52(7)13-12-33(51(5,6)29(52)10-14-53(30,8)54(56,9)17-32(55)62)79-48-42(81-47-41(70)38(67)35(64)26(18-57)76-47)37(66)28(21-72-48)78-49-43(39(68)36(65)27(19-58)77-49)80-46-40(69)34(63)25(61)20-71-46/h25-49,57-58,61-70H,10-22H2,1-9H3/t25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,52+,53-,54+,55+,56+/m1/s1		chebi:35681	chebi:47622	chebi:37407		reaxys	21856528;	;formula	C56H90O25;	;pmid	21928797
chebi:72346				roseoflavin		CN(C)c1cc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c3nc(=O)[nH]c(=O)c3nc2cc1C	IGQLDUYTWDABFK-GUTXKFCHSA-N	Roseoflavine	405.40510	InChI=1S/C18H23N5O6/c1-8-4-9-11(5-10(8)22(2)3)23(6-12(25)15(27)13(26)7-24)16-14(19-9)17(28)21-18(29)20-16/h4-5,12-13,15,24-27H,6-7H2,1-3H3,(H,21,28,29)/t12-,13+,15-/m0/s1	1-deoxy-1-[8-(dimethylamino)-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl]-D-ribitol	C18H23N5O6	8-demethyl-8-(dimethylamino)riboflavin				pdbechem	RS3;	;formula	C18H23N5O6;	;cas	51093-55-1;	;patent	WO2010019208	DE102009056597;	;pmid	16592946	479119	23116394	21593602	21911488	23043000	7374471	11112846	19246992	19333008	22740651	428541	18156273	21924249	21750792;	;reaxys	1232122
chebi:17222		chebi:9819	chebi:13468	chebi:22111		UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine		uridine 5'-(3-{2-acetamido-2-deoxy-6-O-[beta-D-galactopyranosyloxy(hydroxy)phosphoryl]-D-glucopyranosyl} dihydrogen diphosphate)	849.47432	C23H38N3O25P3	PQKQKKAIMXCPIL-WBOHVKRLSA-N	InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21?,22+/m1/s1	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O		chebi:35262		formula	C23H38N3O25P3
chebi:81810				alpha-Naphthylacetamide		NC(=O)Cc1cccc2ccccc12	185.22180	C12H11NO	InChI=1S/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)	1-Naphthaleneacetamide	XFNJVKMNNVCYEK-UHFFFAOYSA-N				cas	86-86-2;	;kegg	C18533;	;formula	C12H11NO
chebi:120147				N-[2-[(2S,5S,6S)-5-[[cyclobutyl(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide		362.424	C1CC(C1)C(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)C3=NC=CN=C3	C18H26N4O4	InChI=1S/C18H26N4O4/c23-11-16-14(22-17(24)12-2-1-3-12)5-4-13(26-16)6-7-21-18(25)15-10-19-8-9-20-15/h8-10,12-14,16,23H,1-7,11H2,(H,21,25)(H,22,24)/t13-,14-,16+/m0/s1	DHOFHCIZNIPSHR-OFQRWUPVSA-N				lincs	LSM-31590;	;formula	C18H26N4O4
chebi:52467				(C5Me5)2U[=N-2,6-(i-Pr)2C6H3](TePh)		(benzenetellurolato)[(2,6-diisopropylphenyl)imino]bis[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]uranium	InChI=1S/C12H17N.2C10H15.C6H6Te.U/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;2*1-6-7(2)9(4)10(5)8(6)3;7-6-4-2-1-3-5-6;/h5-9H,1-4H3;2*1-5H3;1-5,7H;/q;;;;+1/p-1	CC(C)c1cccc(C(C)C)c1N=[U]123456789([Te]c%10ccccc%10)C%10(C)C1(C)C2(C)C3(C)C4%10C.CC51C6(C)C7(C)C8(C)C91C	C38H52NTeU	888.46000	RPDSIHOQFFKKDR-UHFFFAOYSA-M				formula	C38H52NTeU
chebi:129031				LSM-40583		HKSWFDSECWATDS-ONTIZHBOSA-N	C22H32N2O4	InChI=1S/C22H32N2O4/c1-6-7-17-8-10-18(11-9-17)22-19(24(16(4)26)20(22)13-25)12-23(15(2)3)21(27)14-28-5/h6-11,15,19-20,22,25H,12-14H2,1-5H3/t19-,20-,22-/m0/s1	388.501	CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2CO)C(=O)C)CN(C(C)C)C(=O)COC				lincs	LSM-40583;	;formula	C22H32N2O4
chebi:78206				fatty acid ethyl ester		C3H5O2R	a fatty acid ethyl ester	CCOC([*])=O		chebi:35748	chebi:23990		formula	C3H5O2R
chebi:97806				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		InChI=1S/C28H28N2O5/c31-19-26-25(30-28(33)21-7-3-1-4-8-21)16-15-24(35-26)17-27(32)29-18-20-11-13-23(14-12-20)34-22-9-5-2-6-10-22/h1-16,24-26,31H,17-19H2,(H,29,32)(H,30,33)/t24-,25-,26-/m0/s1	KKHGDJJULHRULI-GSDHBNRESA-N	C28H28N2O5	C1=CC=C(C=C1)C(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC=C(C=C3)OC4=CC=CC=C4	472.533		chebi:35618		lincs	LSM-9185;	;formula	C28H28N2O5
chebi:98136				1-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-3-(4-fluorophenyl)-1-methylurea		InChI=1S/C24H33ClFN3O3/c1-17(13-29(18(2)16-30)14-19-7-5-6-8-22(19)25)23(32-4)15-28(3)24(31)27-21-11-9-20(26)10-12-21/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,27,31)/t17-,18-,23-/m1/s1	465.989	C[C@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@@H](CN(C)C(=O)NC2=CC=C(C=C2)F)OC	C24H33ClFN3O3	OEVRCWMHWGKQED-PMAPCBKXSA-N				lincs	LSM-9515;	;formula	C24H33ClFN3O3
chebi:120202				2-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]benzamide		MSXVOGFBDSGFQQ-SNRMKQJTSA-N	C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)C3=CC=CC=C3F	InChI=1S/C21H30FN3O5/c22-17-4-2-1-3-16(17)21(28)24-18-6-5-15(30-19(18)14-26)7-8-23-20(27)13-25-9-11-29-12-10-25/h1-4,15,18-19,26H,5-14H2,(H,23,27)(H,24,28)/t15-,18-,19-/m0/s1	C21H30FN3O5	423.479		chebi:22475		lincs	LSM-31645;	;formula	C21H30FN3O5
chebi:90001				Cystathionine ketimine		C7H9NO4S	203.217	XJUQJVUYGRTQGI-SCSAIBSYSA-N	(5R)-2,5,6,7-tetrahydro-1,4-Thiazepine-3,5-dicarboxylic acid	(5R)-2,5,6,7-tetrahydro-1,4-thiazepine-3,5-dicarboxylic acid	InChI=1S/C7H9NO4S/c9-6(10)4-1-2-13-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m1/s1	S1CC[C@@H](N=C(C1)C(O)=O)C(O)=O				cas	87254-95-3;	;hmdb	HMDB02015;	;pmid	10708546	10049498	3254164	8373176	2361849;	;formula	C7H9NO4S
chebi:63537				5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid zwitterion		2-amino-6-glutaramidobenzimidazole zwitterion	C12H14N4O3	KYOKAWLLGVBQKM-UHFFFAOYSA-N	262.26460	5-[(2-amino-1H-3,1-benzimidazol-3-ium-6-yl)amino]-5-oxopentanoate	5-[(2-amino-3H-benzimidazol-5-yl)amino]-5-oxopentanoic acid zwitterion	InChI=1S/C12H14N4O3/c13-12-15-8-5-4-7(6-9(8)16-12)14-10(17)2-1-3-11(18)19/h4-6H,1-3H2,(H,14,17)(H,18,19)(H3,13,15,16)	Nc1[nH]c2cc(NC(=O)CCCC([O-])=O)ccc2[nH+]1		chebi:35735		formula	C12H14N4O3
chebi:95617				(2R,3S)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C25H37N3O5/c1-17-13-28(18(2)16-29)25(31)22-11-21(6-5-19(3)30)12-26-24(22)33-23(17)15-27(4)14-20-7-9-32-10-8-20/h11-12,17-20,23,29-30H,7-10,13-16H2,1-4H3/t17-,18-,19+,23-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@H]1CN(C)CC3CCOCC3)[C@@H](C)CO	459.579	AEYCXANGZGGWKX-XWQURZDVSA-N	C25H37N3O5		chebi:35618		lincs	LSM-6996;	;formula	C25H37N3O5
chebi:28061		chebi:22373	chebi:42741	chebi:10231		alpha-D-galactose		alpha-D-galactose	Gal-alpha	180.15588	OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	WQZGKKKJIJFFOK-PHYPRBDBSA-N	C6H12O6	alpha-D-galactopyranose	ALPHA D-GALACTOSE	alpha-D-Gal	alpha-D-Galactose	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1		chebi:4139		beilstein	1281609;	;pdbechem	GLA;	;kegg	C01582	D04291	C00984;	;formula	C6H12O6;	;gmelin	648638;	;cas	3646-73-9	26566-61-0	59-23-4;	;pmid	17991151	7521740	19443021	8154046	25568069;	;knapsack	C00001119;	;reaxys	1281609
chebi:102579				2-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		FQDNKYOBJJPTQR-IMWIBFENSA-N	484.589	C26H36N4O5	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3	InChI=1S/C26H36N4O5/c1-18-13-30(14-21-8-6-7-11-27-21)19(2)16-35-23-10-9-20(28-25(31)17-33-4)12-22(23)26(32)29(3)15-24(18)34-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,28,31)/t18-,19+,24+/m1/s1		chebi:24995		lincs	LSM-13926;	;formula	C26H36N4O5
chebi:38944				amoscanate		nithiocyamine	4-isothiocyanato-4'-nitrodiphenylamine	InChI=1S/C13H9N3O2S/c17-16(18)13-7-5-12(6-8-13)15-11-3-1-10(2-4-11)14-9-19/h1-8,15H	p-(p-nitroanilino)phenyl isothiocyanate	DKVNAGXPRSYHLB-UHFFFAOYSA-N	4-isothiocyanato-N-(4-nitrophenyl)aniline	4-(4-Nitroanilino)phenylisothiocyanat	amoscanato	amoscanatum	4-isothiocyanato-N-(4-nitrophenyl)benzenamine	amoscanate	C13H9N3O2S	271.29400	[O-][N+](=O)c1ccc(Nc2ccc(cc2)N=C=S)cc1	isothiocyanic acid, p-(p-nitroanilino)phenyl ester				beilstein	888705;	;cas	26328-53-0;	;formula	C13H9N3O2S
chebi:88821				2,5-Dimethyl-2,4-hexadiene		InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h5-6H,1-4H3	CC(C)=CC=C(C)C	2,5-dimethylhexa-2,4-diene	DZPCYXCBXGQBRN-UHFFFAOYSA-N	110.197	C8H14				hmdb	HMDB61902;	;pmid	15822998	16095272	24421258	19492114	18537243;	;formula	C8H14
chebi:91611				(4aR,7aR)-9-methoxy-3-methyl-2,4,4a,5,6,7a-hexahydro-1H-benzofuro[3,2-e]isoquinolin-7-one		CN1CCC23[C@H](C1)CCC(=O)[C@@H]2OC4=C3C=CC=C4OC	KMAIPMLMWLIYEX-BBYUFZDTSA-N	C17H21NO3	287.354	InChI=1S/C17H21NO3/c1-18-9-8-17-11(10-18)6-7-13(19)16(17)21-15-12(17)4-3-5-14(15)20-2/h3-5,11,16H,6-10H2,1-2H3/t11-,16-,17?/m0/s1				lincs	LSM-1427;	;formula	C17H21NO3
chebi:79962				6-Oxabicyclo[3.1.0]hexane-2-undecanoic acid methyl ester		JXXIAKRPDCYUOP-UHFFFAOYSA-N	C17H30O3	282.41830	InChI=1S/C17H30O3/c1-19-16(18)11-9-7-5-3-2-4-6-8-10-14-12-13-15-17(14)20-15/h14-15,17H,2-13H2,1H3	COC(=O)CCCCCCCCCCC1CCC2OC12		chebi:4986		kegg	C15465;	;formula	C17H30O3
chebi:122751				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		SADWOVYOXJOVIV-XFAGBWLFSA-N	C26H35N5O4	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CN=C4	481.588	InChI=1S/C26H35N5O4/c1-17-12-31(13-19-10-27-16-28-11-19)18(2)15-35-23-8-7-21(29-25(32)20-5-6-20)9-22(23)26(33)30(3)14-24(17)34-4/h7-11,16-18,20,24H,5-6,12-15H2,1-4H3,(H,29,32)/t17-,18-,24-/m0/s1		chebi:24995		lincs	LSM-34194;	;formula	C26H35N5O4
chebi:108347				2-(4-acetyl-1-piperazinyl)-6-amino-4-(cyanomethyl)pyridine-3,5-dicarbonitrile		InChI=1S/C15H15N7O/c1-10(23)21-4-6-22(7-5-21)15-13(9-18)11(2-3-16)12(8-17)14(19)20-15/h2,4-7H2,1H3,(H2,19,20)	309.326	DQMGDLZJJITKOR-UHFFFAOYSA-N	CC(=O)N1CCN(CC1)C2=NC(=C(C(=C2C#N)CC#N)C#N)N	C15H15N7O				lincs	LSM-19723;	;formula	C15H15N7O
chebi:103379				4,4,4-trifluoro-N-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	C30H47F3N4O6	NPRRWKGRZALGNG-YGWSKSRPSA-N	616.714	InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)35-23-10-11-25-24(15-23)28(40)37(21(4)18-38)16-20(3)26(42-14-8-7-9-22(5)43-25)17-36(6)27(39)12-13-30(31,32)33/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H2,34,35,41)/t20-,21-,22-,26-/m0/s1		chebi:24995		lincs	LSM-14723;	;formula	C30H47F3N4O6
chebi:107950				3-[5-[[4-(2-pyridinyl)-1-piperazinyl]sulfonyl]-2-thiophenyl]isoxazole		376.456	InChI=1S/C16H16N4O3S2/c21-25(22,16-5-4-14(24-16)13-6-12-23-18-13)20-10-8-19(9-11-20)15-3-1-2-7-17-15/h1-7,12H,8-11H2	C16H16N4O3S2	YYZSRKMWHVINIW-UHFFFAOYSA-N	C1CN(CCN1C2=CC=CC=N2)S(=O)(=O)C3=CC=C(S3)C4=NOC=C4				lincs	LSM-19327;	;formula	C16H16N4O3S2
chebi:81968				5,10-Methylene-H4SPT		InChI=1S/C36H52N7O19P/c1-15-26-16(2)42(14-43(26)27-31(38-15)40-36(37)41-33(27)54)18-5-3-17(4-6-18)11-20(44)28(50)21(45)12-59-35-30(52)29(51)23(61-35)13-60-63(57,58)62-22(8-10-25(48)49)32(53)39-19(34(55)56)7-9-24(46)47/h3-6,15-16,19-23,26,28-30,35,44-45,50-52H,7-14H2,1-2H3,(H,39,53)(H,46,47)(H,48,49)(H,55,56)(H,57,58)(H4,37,38,40,41,54)/t15-,16+,19-,20-,21+,22?,23+,26+,28-,29+,30+,35-/m0/s1	C[C@@H]1[C@H]2[C@H](C)Nc3[nH]c(N)nc(=O)c3N2CN1c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)OC(CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1	C36H52N7O19P	5,10-Methylene-tetrahydrosarcinapterin	917.80730	AXTQDQLSPVRFFQ-IMLXLKHHSA-N	Methylene-tetrahydrosarcinapterin		chebi:51569		kegg	C18798;	;formula	C36H52N7O19P
chebi:109930				(2S,3R)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C29H34FN3O4	OEWYWQPTOLBINC-SEXOINJZSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)CC4=CC=C(C=C4)F)[C@H](C)CO	507.597	InChI=1S/C29H34FN3O4/c1-19-15-33(20(2)18-34)29(35)25-13-22(24-7-5-6-8-26(24)36-4)14-31-28(25)37-27(19)17-32(3)16-21-9-11-23(30)12-10-21/h5-14,19-20,27,34H,15-18H2,1-4H3/t19-,20-,27-/m1/s1				lincs	LSM-21357;	;formula	C29H34FN3O4
chebi:130371				1-[2-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]-1-cyclopentanol		446.585	C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)CC5=CN=CN=C5)O	C27H34N4O2	XBLMBZLFERXHHT-KKUQBAQOSA-N	InChI=1S/C27H34N4O2/c32-19-25-26(23-7-5-21(6-8-23)9-12-27(33)10-1-2-11-27)24-18-30(13-3-4-14-31(24)25)17-22-15-28-20-29-16-22/h5-8,15-16,20,24-26,32-33H,1-4,10-11,13-14,17-19H2/t24-,25-,26+/m0/s1				lincs	LSM-41920;	;formula	C27H34N4O2
chebi:122473				2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[[(2-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		439.505	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3OC	C24H29N3O5	InChI=1S/C24H29N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-13,16,18,20,22,28H,14-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18-,20+,22+/m0/s1	WADXMENNSPGANR-FDGCKHTNSA-N				lincs	LSM-33916;	;formula	C24H29N3O5
chebi:25242				methyl (+)-7-isojasmonate		methyl 7-epi-jasmonate	(1R,2S)-Methyl jasmonate	InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11+/m1/s1	(3R,7S)-Methyl jasmonate	(+)-7-isojasmonic acid methyl ester	GEWDNTWNSAZUDX-KWKBKKAHSA-N	C13H20O3	CC\\C=C/C[C@H]1[C@H](CCC1=O)CC(=O)OC	methyl {(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate	224.29610		chebi:52464	chebi:25248		beilstein	4232547;	;kegg	C16318;	;formula	C13H20O3
chebi:31325				butenafine hydrochloride		InChI=1S/C23H27N.ClH/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20;/h5-15H,16-17H2,1-4H3;1H	C23H28ClN	Butenafine hydrochloride	butenafine HCl	(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanaminium chloride	4-tert-butylbenzyl(methyl)(1-naphthalenemethyl)amine hydrochloride	LJBSAUIFGPSHCN-UHFFFAOYSA-N	353.92800	N-(p-tert-butylbenzyl)-N-methyl-1-naphthalenemethylamine hydrochloride	1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine hydrochloride	Cl.CN(Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12				cas	101827-46-7;	;drugbank	DB01091;	;kegg	D01093	C12490;	;formula	C23H28ClN
chebi:103145				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-5-[(1-methyl-4-imidazolyl)sulfonyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C23H33N5O6S	InChI=1S/C23H33N5O6S/c1-15-10-28(35(31,32)22-12-26(4)14-24-22)16(2)13-34-20-8-7-18(25-17(3)29)9-19(20)23(30)27(5)11-21(15)33-6/h7-9,12,14-16,21H,10-11,13H2,1-6H3,(H,25,29)/t15-,16-,21-/m0/s1	QWCMRWQEQWRTJY-QYWGDWMGSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C3=CN(C=N3)C	507.605		chebi:24995		lincs	LSM-14490;	;formula	C23H33N5O6S
chebi:41429				1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)cytosine		325.18770	4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)pyrimidin-2(1H)-one	KTAATIGPZHTGOP-PXBUCIJWSA-N	[H]O[C@@]1([H])[C@]([H])(F)[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])c([H])c(nc1=O)N([H])[H]	InChI=1S/C9H13FN3O7P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)13-2-1-5(11)12-9(13)15/h1-2,4,6-8,14H,3H2,(H2,11,12,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1	C9H13FN3O7P				pdbechem	CFL;	;formula	C9H13FN3O7P
chebi:44480				5-(p-nitrophenylphosphonate)pentanoic acid		4-nitrophenyl (4-carboxybutyl)phosphonate	5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID	OC(=O)CCCCP([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O	XVVZSEXTAACTPS-UHFFFAOYSA-M	C11H13NO7P	InChI=1S/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)/p-1	302.19720	(5-hydroxy-5-oxo-pentyl)-(4-nitrophenoxy)phosphinate		chebi:25384		pdb	1AJ7	1GAF;	;pdbechem	NPE;	;pmid	8599084	9180069;	;formula	C11H13NO7P;	;drugbank	DB08296
chebi:107808				bis(1-ethenyl-2-imidazolyl)-(9-ethyl-3-carbazolyl)-sulfanylidenephosphorane		443.506	C24H22N5PS	InChI=1S/C24H22N5PS/c1-4-27-15-13-25-23(27)30(31,24-26-14-16-28(24)5-2)18-11-12-22-20(17-18)19-9-7-8-10-21(19)29(22)6-3/h4-5,7-17H,1-2,6H2,3H3	CCN1C2=C(C=C(C=C2)P(=S)(C3=NC=CN3C=C)C4=NC=CN4C=C)C5=CC=CC=C51	VAIWXADYRRVRQU-UHFFFAOYSA-N				lincs	LSM-19185;	;formula	C24H22N5PS
chebi:76703				5'-AsGsCsCsGsCsGsAsCsTsTsCsTsAsGsAsCsT-3'		phosphorothioate-linked 5'-AGC CGC GAC TTC TAG ACT-3'	Cc1cn([C@H]2C[C@H](OP(O)(S)=O)[C@@H](COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)O2)c(=O)[nH]c1=O	phosphorothioate-linked 5'-AGCCGCGACTTCTAGACT-3'	[PS]-5'-AGCCGCGACTTCTAGACT-3'	SVTKGMRDDNPLBL-ZDDQPSDESA-N	InChI=1S/C174H222N66O91P18S18/c1-69-35-229(171(256)219-153(69)242)121-18-74(314-332(260,261)350)92(303-121)40-279-334(263,352)316-75-19-115(223-11-5-109(175)205-165(223)250)299-95(75)43-283-343(272,361)325-84-28-126(234-62-198-134-142(182)190-58-194-146(134)234)309-104(84)52-292-349(278,367)331-90-34-132(240-68-204-140-152(240)214-164(188)218-160(140)249)313-108(90)56-295-347(276,365)327-86-30-128(236-64-200-136-144(184)192-60-196-148(136)236)307-102(86)50-290-342(271,360)324-83-27-124(232-38-72(4)156(245)222-174(232)259)305-100(83)48-288-336(265,354)318-77-21-117(225-13-7-111(177)207-167(225)252)298-94(77)42-282-340(269,358)322-81-25-122(230-36-70(2)154(243)220-172(230)257)306-101(81)49-289-341(270,359)323-82-26-123(231-37-71(3)155(244)221-173(231)258)304-99(82)47-287-337(266,355)319-78-22-118(226-14-8-112(178)208-168(226)253)300-96(78)44-284-344(273,362)326-85-29-127(235-63-199-135-143(183)191-59-195-147(135)235)308-103(85)51-291-348(277,366)330-89-33-131(239-67-203-139-151(239)213-163(187)217-159(139)248)312-107(89)55-294-339(268,357)321-80-24-120(228-16-10-114(180)210-170(228)255)302-98(80)46-286-346(275,364)329-88-32-130(238-66-202-138-150(238)212-162(186)216-158(138)247)311-106(88)54-293-338(267,356)320-79-23-119(227-15-9-113(179)209-169(227)254)297-93(79)41-281-335(264,353)317-76-20-116(224-12-6-110(176)206-166(224)251)301-97(76)45-285-345(274,363)328-87-31-129(237-65-201-137-149(237)211-161(185)215-157(137)246)310-105(87)53-280-333(262,351)315-73-17-125(296-91(73)39-241)233-61-197-133-141(181)189-57-193-145(133)233/h5-16,35-38,57-68,73-108,115-132,241H,17-34,39-56H2,1-4H3,(H,262,351)(H,263,352)(H,264,353)(H,265,354)(H,266,355)(H,267,356)(H,268,357)(H,269,358)(H,270,359)(H,271,360)(H,272,361)(H,273,362)(H,274,363)(H,275,364)(H,276,365)(H,277,366)(H,278,367)(H2,175,205,250)(H2,176,206,251)(H2,177,207,252)(H2,178,208,253)(H2,179,209,254)(H2,180,210,255)(H2,181,189,193)(H2,182,190,194)(H2,183,191,195)(H2,184,192,196)(H,219,242,256)(H,220,243,257)(H,221,244,258)(H,222,245,259)(H2,260,261,350)(H3,185,211,215,246)(H3,186,212,216,247)(H3,187,213,217,248)(H3,188,214,218,249)/t73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,333?,334?,335?,336?,337?,338?,339?,340?,341?,342?,343?,344?,345?,346?,347?,348?,349?/m0/s1	d[APSGPSCPSCPSGPSCPSGPSAPSCPSTPSTPSCPSTPSAPSGPSAPSCPST]	C174H222N66O91P18S18	[All-PS]-d(AGCCGCGACTTCTAGACT)	5828.71000				pmid	10199390;	;formula	C174H222N66O91P18S18
chebi:18244		chebi:602	chebi:11271	chebi:19017	chebi:19014	chebi:11243	chebi:604	chebi:19019		1-alkyl-sn-glycero-3-phosphoethanolamine		1-alkylglycerophosphoethanolamines	1-alkyl-sn-glycero-3-phosphoethanolamines	[H][C@@](O)(CO[*])COP(O)(=O)OCCN	C5H13NO6PR	1-alkylglycerophosphoethanolamine	1-Alkyl-2-lyso-sn-glycero-3-phosphoethanolamine		chebi:36314		formula	C5H13NO6PR
chebi:53215				semi-beta-carotenone		InChI=1S/C40H56O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+	568.87140	CC(=O)CCCC(C)(C)C(=O)\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C	C40H56O2	PDBIWYOLPQXSTF-JLTXGRSLSA-N	(8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione		chebi:51867	chebi:46640	chebi:51689		beilstein	3185633;	;hmdb	HMDB39017;	;reaxys	3185633;	;formula	C40H56O2;	;pmid	15940869	10917914	16399003
chebi:131738				PC(0:0/14:0)		C22H46NO7P	467.578	[C@](CO)(OC(=O)CCCCCCCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O	IGZPHNNYPPAPLA-OAQYLSRUSA-N	InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)30-21(19-24)20-29-31(26,27)28-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1		chebi:64483		formula	C22H46NO7P;	;lipid_maps_instance	LMGP01050073
chebi:34110				1-O-[(Z)-tetradec-1-enyl]-2-O-[(Z)-octadec-9-enoyl]-sn-glycero-3-phosphocholine		C40H79NO7P	(7R,17Z)-4-hydroxy-N,N,N-trimethyl-9-oxo-7-{[(1Z)-tetradec-1-en-1-yloxy]methyl}-3,5,8-trioxa-4-phosphahexacos-17-en-1-aminium 4-oxide	CCCCCCCCCCCC\\C=C/OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC	CDELFBJJHZJURR-JDTLOSAXSA-O	1-O-(1Z-Tetradecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	717.03150	InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-40(42)48-39(38-47-49(43,44)46-36-34-41(3,4)5)37-45-35-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,32,35,39H,6-19,22-31,33-34,36-38H2,1-5H3/p+1/b21-20-,35-32-/t39-/m1/s1		chebi:17810		kegg	C13895;	;formula	C40H79NO7P
chebi:116264				N-(2-chloro-3-pyridinyl)-3-(2-methoxyphenyl)-2-propenamide		288.729	InChI=1S/C15H13ClN2O2/c1-20-13-7-3-2-5-11(13)8-9-14(19)18-12-6-4-10-17-15(12)16/h2-10H,1H3,(H,18,19)	C15H13ClN2O2	OVIMJAMJRIMNPH-UHFFFAOYSA-N	COC1=CC=CC=C1C=CC(=O)NC2=C(N=CC=C2)Cl		chebi:24689		lincs	LSM-27719;	;formula	C15H13ClN2O2
chebi:116195				1-[2-[(3-chloro-4-methoxyphenyl)methylthio]ethyl]-3-phenylthiourea		IIBGMLFTVJEWFU-UHFFFAOYSA-N	COC1=C(C=C(C=C1)CSCCNC(=S)NC2=CC=CC=C2)Cl	366.931	InChI=1S/C17H19ClN2OS2/c1-21-16-8-7-13(11-15(16)18)12-23-10-9-19-17(22)20-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H2,19,20,22)	C17H19ClN2OS2				lincs	LSM-27651;	;formula	C17H19ClN2OS2
chebi:117341				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide		GRQDGDFBWRYOPG-LWQGNWNJSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	InChI=1S/C30H32N2O6/c1-36-18-29(35)32-22-11-12-26-24(13-22)25-14-23(37-27(17-33)30(25)38-26)15-28(34)31-16-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-13,23,25,27,30,33H,14-18H2,1H3,(H,31,34)(H,32,35)/t23-,25+,27+,30-/m1/s1	516.586	C30H32N2O6				lincs	LSM-28790;	;formula	C30H32N2O6
chebi:50612				(R)-2-hydroxybutyric acid		104.10452	C4H8O3	(R)-2-hydroxybutanoic acid	(2R)-2-hydroxybutanoic acid	D-2-hydroxybutanoic acid	InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1	D-2-hydroxybutyric acid	CC[C@@H](O)C(O)=O	AFENDNXGAFYKQO-GSVOUGTGSA-N		chebi:1148		beilstein	1720939;	;metacyc	CPD-12253;	;formula	C4H8O3;	;reaxys	1720939
chebi:86231				1-hexadecyl-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine		PC(O-16:0/18:2(9Z,12Z))	(2R)-3-(hexadecyloxy)-2-{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	IQACMFWAGALEAQ-WESJWMGVSA-N	InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,41H,6-13,15,17-19,21,23-40H2,1-5H3/b16-14-,22-20-/t41-/m1/s1	1-Hexadecyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine	744.07670	CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	C42H82NO7P		chebi:36702	chebi:64544		hmdb	HMDB11151;	;formula	C42H82NO7P;	;lipid_maps_instance	LMGP01020039
chebi:110009				(2S)-2-[(4S,5R)-8-bromo-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C22H28BrFN2O4S/c1-15-11-26(16(2)14-27)31(28,29)22-9-8-18(23)10-20(22)30-21(15)13-25(3)12-17-6-4-5-7-19(17)24/h4-10,15-16,21,27H,11-14H2,1-3H3/t15-,16-,21-/m0/s1	C22H28BrFN2O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)CC3=CC=CC=C3F)[C@@H](C)CO	YUIZGYZJTZMJNG-QYWGDWMGSA-N	515.438				lincs	LSM-21436;	;formula	C22H28BrFN2O4S
chebi:85317				D-galactaro-1,4-lactone(1-)		O[C@@H]([C@@H]1OC(=O)[C@H](O)[C@H]1O)C([O-])=O	C6H7O7	191.11610	InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3+,4-/m1/s1	XECPAIJNBXCOBO-LKELSTGYSA-M	D-galactaro-1,4-lactone anion	D-galactaro-1,4-lactone	(2S)-[(2R,3R,4R)-3,4-dihydroxy-5-oxotetrahydrofuran-2-yl](hydroxy)acetate		chebi:33721		metacyc	CPD-16522;	;formula	C6H7O7;	;pmid	24450804	22493433
chebi:122021				4-[[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl]-2,6-dimethoxyphenol		C21H28N2O3	InChI=1S/C21H28N2O3/c1-15-6-5-7-18(16(15)2)23-10-8-22(9-11-23)14-17-12-19(25-3)21(24)20(13-17)26-4/h5-7,12-13,24H,8-11,14H2,1-4H3	356.459	CC1=C(C(=CC=C1)N2CCN(CC2)CC3=CC(=C(C(=C3)OC)O)OC)C	FMKSCNHGTVSCMD-UHFFFAOYSA-N				lincs	LSM-33464;	;formula	C21H28N2O3
chebi:128653				(6R,7R,8R)-4-ethylsulfonyl-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C21H23FN2O4S	418.484	CCS(=O)(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC(=CC=C4)F	InChI=1S/C21H23FN2O4S/c1-2-29(27,28)23-11-18-21(19(13-25)24(18)20(26)12-23)15-8-6-14(7-9-15)16-4-3-5-17(22)10-16/h3-10,18-19,21,25H,2,11-13H2,1H3/t18-,19-,21+/m0/s1	NXTMWYCSTWYSIE-IRFCIJBXSA-N				lincs	LSM-40207;	;formula	C21H23FN2O4S
chebi:125276				(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-oxazole-4-carboxamide		C28H28N8O4	InChI=1S/C28H28N8O4/c29-27(38)28(16-20-6-1-2-7-21(20)17-32-35-30)25(24-9-4-3-8-22(24)18-33-36-31)40-26(34-28)19-10-12-23(13-11-19)39-15-5-14-37/h1-4,6-13,25,37H,5,14-18H2,(H2,29,38)/t25-,28-/m0/s1	MULJWNBROAHQED-LSYYVWMOSA-N	540.574	C1=CC=C(C(=C1)C[C@]2([C@@H](OC(=N2)C3=CC=C(C=C3)OCCCO)C4=CC=CC=C4CN=[N+]=[N-])C(=O)N)CN=[N+]=[N-]				lincs	LSM-36746;	;formula	C28H28N8O4
chebi:83490				3,5,6-trichloropyridine-2-one		3,5,6-trichloro-2-pyridinol	3,5,6-trichloropyridin-2(1H)-one	Clc1cc(Cl)c(=O)[nH]c1Cl	198.43400	InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10)	C5H2Cl3NO	WCYYAQFQZQEUEN-UHFFFAOYSA-N				cas	6515-38-4;	;reaxys	1448677;	;formula	C5H2Cl3NO
chebi:94469				(2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]-6-purinyl]amino]-3-phenyl-1-propanol		DOKZLKDGUQWMSX-HKBQPEDESA-N	567.681	C1CC2=C(C1)C=C(C=C2)OC3=NC4=C(C(=N3)N[C@@H](CC5=CC=CC=C5)CO)N=CN4CC6=CC=C(C=C6)C7=CC=CC=C7	InChI=1S/C36H33N5O2/c42-23-31(20-25-8-3-1-4-9-25)38-34-33-35(40-36(39-34)43-32-19-18-28-12-7-13-30(28)21-32)41(24-37-33)22-26-14-16-29(17-15-26)27-10-5-2-6-11-27/h1-6,8-11,14-19,21,24,31,42H,7,12-13,20,22-23H2,(H,38,39,40)/t31-/m0/s1	C36H33N5O2				lincs	LSM-5212;	;formula	C36H33N5O2
chebi:31026				(+/-)-gamma-Lycorane		(+/-)-gamma-Lycorane	C1CN2Cc3cc4OCOc4cc3C3CCC[C@H]1[C@H]23	C16H19NO2	257.328	InChI=1S/C16H19NO2/c1-2-10-4-5-17-8-11-6-14-15(19-9-18-14)7-13(11)12(3-1)16(10)17/h6-7,10,12,16H,1-5,8-9H2/t10-,12?,16+/m1/s1	UPCSAMZZCYKRAB-BKSIRQEFSA-N				kegg	C12243;	;formula	C16H19NO2
chebi:127133				N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		BPHDJJLUUFUQJF-GNMOFYLKSA-N	InChI=1S/C30H46N4O5/c1-20-17-34(21(2)19-35)29(37)25-16-24(31-28(36)22-10-6-4-7-11-22)14-15-26(25)39-27(20)18-33(3)30(38)32-23-12-8-5-9-13-23/h14-16,20-23,27,35H,4-13,17-19H2,1-3H3,(H,31,36)(H,32,38)/t20-,21-,27+/m1/s1	542.711	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	C30H46N4O5				lincs	LSM-38695;	;formula	C30H46N4O5
chebi:18112		chebi:19476	chebi:11527	chebi:39779	chebi:1023		2-aminophenol		2-AMINOPHENOL	o-Aminophenol	Nc1ccccc1O	2-Hydroxyaniline	InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2	o-hydroxyaniline	CDAWCLOXVUBKRW-UHFFFAOYSA-N	C6H7NO	109.12592	2-Aminophenol	2-Aminobenzenol	2-aminophenol		chebi:28829		wikipedia	2-Aminophenol;	;um-bbd_compid	c0316;	;pdbechem	2AF;	;kegg	C01987;	;formula	C6H7NO;	;gmelin	606075	26978;	;cas	95-55-6;	;drugbank	DB01726;	;reaxys	606075;	;knapsack	C00007533;	;pmid	1395635	24124510	9683650	11304127	24571346
chebi:99486				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		XHFXJTPXFPIUNX-HVZNUZIDSA-N	InChI=1S/C28H29ClN2O7S/c1-36-20-3-2-4-22(12-20)39(34,35)31-19-9-10-25-23(11-19)24-13-21(37-26(16-32)28(24)38-25)14-27(33)30-15-17-5-7-18(29)8-6-17/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24-,26+,28+/m0/s1	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	573.059	C28H29ClN2O7S		chebi:35358		lincs	LSM-10865;	;formula	C28H29ClN2O7S
chebi:82017				fluroxypyr		Nc1c(Cl)c(F)nc(OCC(O)=O)c1Cl	C7H5Cl2FN2O3	[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetic acid	InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)	255.03100	MEFQWPUMEMWTJP-UHFFFAOYSA-N		chebi:35618	chebi:25384		wikipedia	Fluroxypyr;	;pesticides	fluroxypyr;	;kegg	C18858;	;formula	C7H5Cl2FN2O3;	;cas	69377-81-7;	;reaxys	7136185;	;pmid	25205153	23128745	24719846
chebi:127636				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4	OANCONKVZGQSHB-LIHQSLCGSA-N	C35H46N4O5	602.765	InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27-,33+/m0/s1		chebi:24995		lincs	LSM-39193;	;formula	C35H46N4O5
chebi:128666				cyclobutyl-[(2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-2-(hydroxymethyl)-4-(propylaminomethyl)-1-azetidinyl]methanone		KOXCBNLBJCZVJF-RBZQAINGSA-N	CCCNC[C@H]1[C@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=C(C=C3)C4=CCCCC4	InChI=1S/C25H36N2O2/c1-2-15-26-16-22-24(23(17-28)27(22)25(29)21-9-6-10-21)20-13-11-19(12-14-20)18-7-4-3-5-8-18/h7,11-14,21-24,26,28H,2-6,8-10,15-17H2,1H3/t22-,23+,24+/m0/s1	396.566	C25H36N2O2				lincs	LSM-40220;	;formula	C25H36N2O2
chebi:88211				5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonate		C15H16N3O5S	Direct red 76(1-)	Sirius scarlet GG(1-)	InChI=1S/C15H17N3O5S/c1-9-6-11(16)14(23-3)8-12(9)18-17-10-4-5-13(22-2)15(7-10)24(19,20)21/h4-8H,16H2,1-3H3,(H,19,20,21)/p-1/b18-17+	5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonate	Sirius supra scarlet GG(1-)	IEZSGDNUYFXTGX-ISLYRVAYSA-M	350.371	C1(=CC(=C(C=C1OC)/N=N/C2=CC(=C(C=C2)OC)S([O-])(=O)=O)C)N		chebi:33554		formula	C15H16N3O5S
chebi:129781				(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-8-(3-pyridinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C23H32N4O3/c1-5-9-26(4)14-21-16(2)13-27(17(3)15-28)23(29)20-10-19(12-25-22(20)30-21)18-7-6-8-24-11-18/h6-8,10-12,16-17,21,28H,5,9,13-15H2,1-4H3/t16-,17-,21+/m0/s1	BPESNTJMOWBTKP-XGHQBKJUSA-N	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CN=CC=C3)[C@@H](C)CO)C	C23H32N4O3	412.526				lincs	LSM-41332;	;formula	C23H32N4O3
chebi:64942				3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid		3-(4-hydroxycyclohex-2-en-1-ylidene)-2-oxopropanoic acid	C9H10O4	InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,5,7,10H,2,4H2,(H,12,13)	182.17330	[H]C(C(=O)C(O)=O)=C1CCC(O)C=C1	MPMDLNLJFJLITQ-UHFFFAOYSA-N		chebi:35910	chebi:35681		formula	C9H10O4
chebi:97669				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-methoxybenzenesulfonamide		RXCSFWYPJHKPEM-TUTLFNSSSA-N	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)N5CCCCC5	InChI=1S/C26H32N2O7S/c1-33-18-6-5-7-20(13-18)36(31,32)27-17-8-9-23-21(12-17)22-14-19(34-24(16-29)26(22)35-23)15-25(30)28-10-3-2-4-11-28/h5-9,12-13,19,22,24,26-27,29H,2-4,10-11,14-16H2,1H3/t19-,22-,24+,26+/m0/s1	516.609	C26H32N2O7S		chebi:35358		lincs	LSM-9048;	;formula	C26H32N2O7S
chebi:61564				L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid		L-alanyl-N-[(1R,5S)-5-amino-1,5-dicarboxypentyl]-D-glutamine	C15H26N4O8	C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(O)=O)C(O)=O)C(O)=O	InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/t7-,8-,9+,10+/m0/s1	L-Ala-gamma-D-Glu-meso-Dap	FMNCPUGORYYCEM-AXTSPUMRSA-N	390.38890		chebi:47923		metacyc	L-ALA-GAMMA-D-GLU-DAP;	;formula	C15H26N4O8;	;reaxys	15589879
chebi:60421				Man-beta1-2-Ins-1-P-Cer(t20:0/26:0)		C58H114NO17P	(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate	mannosylinositol phosphorylceramide B (C26)	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC	MIPC-2 (C26)	1128.49600	MIPC-B (C26)	1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyicosyl hydrogen phosphate]	InChI=1S/C58H114NO17P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(62)59-44(48(63)45(61)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2)43-73-77(71,72)76-57-54(69)52(67)51(66)53(68)56(57)75-58-55(70)50(65)49(64)46(42-60)74-58/h44-46,48-58,60-61,63-70H,3-43H2,1-2H3,(H,59,62)(H,71,72)/t44-,45?,46+,48-,49+,50-,51+,52+,53-,54+,55-,56+,57+,58?/m0/s1	NOMLKAXMLRHLKP-FKDFYUAXSA-N	mannosylinositol phosphorylceramide B (20:0/26:0)		chebi:65000		pmid	18296751	9368039;	;formula	C58H114NO17P
chebi:69564				lobophytumin F		288.46750	MJVREFNGXLSWKW-CIQMHLMDSA-N	C20H32O	2-methyl-6-[(1R,3aS,3bR,6aS,6bR)-3a-methyl-6-methylidenedecahydrocyclobuta[1,2-a:3,4-a']dicyclopenten-1-yl]heptan-4-one	CC(C)CC(=O)CC(C)[C@H]1CC[C@@]2(C)[C@@H]3CCC(=C)[C@@H]3[C@@H]12	InChI=1S/C20H32O/c1-12(2)10-15(21)11-14(4)16-8-9-20(5)17-7-6-13(3)18(17)19(16)20/h12,14,16-19H,3,6-11H2,1-2,4-5H3/t14?,16-,17-,18+,19-,20+/m1/s1		chebi:17087		pmid	21954851;	;formula	C20H32O;	;reaxys	21975510
chebi:57900				oxidized Photinus luciferin(1-)		Oc1ccc2nc(sc2c1)-c1nc(=O)[cH-]s1	oxidised Photinus luciferin(1-)	2-(6-hydroxy-1,3-benzothiazol-2-yl)-4-oxo-4,5-dihydro-1,3-thiazol-5-ide	oxidized Photinus luciferin anion	STZAIUOSQGEONE-UHFFFAOYSA-N	249.28900	C10H5N2O2S2	oxidised Photinus luciferin anion	InChI=1S/C10H5N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-4,13H/q-1				formula	C10H5N2O2S2
chebi:71856				phosphatidylethanolamine O-38:3 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	C43H82NO7P	PE O-38:3	phosphatidylethanolamine(O-38:3)	756.0874	PE(O-38:3)		chebi:68488		formula	C43H82NO7P
chebi:129513				N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-(4-phenylphenyl)-2-azetidinyl]methyl]-2-(4-morpholinyl)acetamide		395.496	InChI=1S/C23H29N3O3/c27-16-21-23(19-8-6-18(7-9-19)17-4-2-1-3-5-17)20(25-21)14-24-22(28)15-26-10-12-29-13-11-26/h1-9,20-21,23,25,27H,10-16H2,(H,24,28)/t20-,21-,23+/m0/s1	C1COCCN1CC(=O)NC[C@H]2[C@H]([C@@H](N2)CO)C3=CC=C(C=C3)C4=CC=CC=C4	WBIVFKFYLCPPOR-QNWVGRARSA-N	C23H29N3O3				lincs	LSM-41064;	;formula	C23H29N3O3
chebi:95192				LSM-6477		C[C@@H]1CC=CC=C[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)C(=O)OC)OC)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C)OC3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O	827.997	C42H69NO15	VPVKEYMMZQLRBZ-LWPWWCTFSA-N	InChI=1S/C42H69NO15/c1-23(2)19-31(46)56-39-27(6)54-33(22-42(39,7)50)57-36-26(5)55-41(35(48)34(36)43(8)9)58-37-28(17-18-44)20-24(3)30(45)16-14-12-13-15-25(4)53-32(47)21-29(38(37)51-10)40(49)52-11/h12-14,16,18,23-30,33-39,41,45,48,50H,15,17,19-22H2,1-11H3/t24-,25-,26-,27+,28+,29-,30+,33?,34-,35-,36-,37+,38+,39+,41?,42-/m1/s1				lincs	LSM-6477;	;formula	C42H69NO15
chebi:106545				N-[(5R,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		C24H31N5O5	469.534	OXKAOHVNWAVCBO-VVBPWWLESA-N	InChI=1S/C24H31N5O5/c1-15-12-29(17(3)30)16(2)14-34-21-10-18(27-23(31)20-11-25-8-9-26-20)6-7-19(21)24(32)28(4)13-22(15)33-5/h6-11,15-16,22H,12-14H2,1-5H3,(H,27,31)/t15-,16+,22+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C		chebi:24995		lincs	LSM-17903;	;formula	C24H31N5O5
chebi:67831				fusicoauritone		InChI=1S/C20H32O2/c1-12(2)15-8-9-19(5)10-17-14(4)18(21)11-20(17,22)13(3)6-7-16(15)19/h12-13,15-16,22H,6-11H2,1-5H3/t13-,15+,16-,19+,20+/m0/s1	UHLQGMSCOUMZFU-UIGPTYSNSA-N	(3aR,4S,6aS,7R,9aR)-3a-Hydroxy-7-isopropyl-1,4,9a-trimethyl-3a,4,5,6,6a,7,8,9,9a,10-decahydrodicyclopenta[a,d][8]annulen-2(3H)-one	[H][C@@]12CC[C@H](C)[C@]3(O)CC(=O)C(C)=C3C[C@@]1(C)CC[C@@H]2C(C)C	C20H32O2	304.46690				pmid	21384863;	;formula	C20H32O2
chebi:124080				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C	589.746	XHZKQAVNDGMQPU-IZXSZHORSA-N	C30H43N3O7S	InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h6-8,12-15,17,21-23,28,34H,9-11,16,18-20H2,1-5H3,(H,31,35)/t21-,22-,23-,28+/m1/s1		chebi:24995		lincs	LSM-35522;	;formula	C30H43N3O7S
chebi:94590				3,3-diethyl-1H-pyridine-2,4-dione		167.205	CCC1(C(=O)C=CNC1=O)CC	InChI=1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,12)	C9H13NO2	NZASCBIBXNPDMH-UHFFFAOYSA-N				lincs	LSM-5490;	;formula	C9H13NO2
chebi:69927				Heptaphylline		279.33310	ICYHRFZZQCYWNF-UHFFFAOYSA-N	2-hydroxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde	CC(C)=CCc1c(O)c(C=O)cc2c3ccccc3[nH]c12	InChI=1S/C18H17NO2/c1-11(2)7-8-14-17-15(9-12(10-20)18(14)21)13-5-3-4-6-16(13)19-17/h3-7,9-10,19,21H,8H2,1-2H3	C18H17NO2				pmid	21302964;	;formula	C18H17NO2
chebi:38677				famphur		C10H16NO5PS2	Famophos	InChI=1S/C10H16NO5PS2/c1-11(2)19(12,13)10-7-5-9(6-8-10)16-17(18,14-3)15-4/h5-8H,1-4H3	Phosphorothioic acid, O-(4-((dimethylamino)sulfonyl)phenyl) O,O-dimethyl ester	COP(=S)(OC)Oc1ccc(cc1)S(=O)(=O)N(C)C	O-[4-(dimethylsulfamoyl)phenyl] O,O-dimethyl phosphorothioate	325.34354	O-[4-(dimethylsulfamoyl)phenyl] O,O-dimethyl thiophosphate	JISACBWYRJHSMG-UHFFFAOYSA-N				cas	52-85-7;	;kegg	C18658;	;formula	C10H16NO5PS2
chebi:22062				S-nitrosyl-L-cysteine		S-nitrosyl-L-cysteine	(R)-2-amino-3-nitrosothio-propanoic acid	L-cysteine nitrite ester	S-nitrosocysteine		chebi:47910		
chebi:21040				D-idarate(2-)		[H][C@@](O)(C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C([O-])=O	DSLZVSRJTYRBFB-MMPJQOAZSA-L	C6H8O8	208.12292	D-idarate	InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3+,4+/m1/s1		chebi:35385		formula	C6H8O8
chebi:92904				6-[[4-(4-acetylphenyl)-1-piperazinyl]sulfonyl]-3,4-dihydro-1H-quinolin-2-one		InChI=1S/C21H23N3O4S/c1-15(25)16-2-5-18(6-3-16)23-10-12-24(13-11-23)29(27,28)19-7-8-20-17(14-19)4-9-21(26)22-20/h2-3,5-8,14H,4,9-13H2,1H3,(H,22,26)	C21H23N3O4S	HDPBJXKGFKDUCY-UHFFFAOYSA-N	CC(=O)C1=CC=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)CC4	413.492		chebi:76224		lincs	LSM-3150;	;formula	C21H23N3O4S
chebi:103147				3-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide		427.492	C19H26FN3O5S	CN1CCN(CC1)C(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	InChI=1S/C19H26FN3O5S/c1-22-7-9-23(10-8-22)19(25)12-15-5-6-17(18(13-24)28-15)21-29(26,27)16-4-2-3-14(20)11-16/h2-6,11,15,17-18,21,24H,7-10,12-13H2,1H3/t15-,17-,18+/m0/s1	BAJOMULNWMTCGT-RYQLBKOJSA-N		chebi:35358		lincs	LSM-14492;	;formula	C19H26FN3O5S
chebi:37319				2-hydroxypenta-2,4-dienoate		InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1	2-hydroxypenta-2,4-dienoate	2-Hydroxy-2,4-pentadienoate	113.09140	VHTQQDXPNUTMNB-UHFFFAOYSA-M	2-Hydroxypenta-2,4-dienoate	C5H5O3	[H]C(C=C)=C(O)C([O-])=O		chebi:76176		kegg	C00596;	;formula	C5H5O3
chebi:94400				20-[[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-4,6,8,11,12,16,18,36-octahydroxy-35,37,38-trimethyl-2,14-dioxo-1-oxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid		926.097	ZDFDJJJGIRGMBE-ZLRRZTBHSA-N	InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(65-47-45(60)42(48)44(59)30(4)64-47)26-39(56)41(46(61)62)38(55)24-34(52)23-37(54)36(53)20-19-31(49)21-32(50)22-33(51)25-40(57)63-29(3)28(2)43(27)58/h5-6,8,10-18,27-33,35-39,41-45,47,49-51,53-56,58-60H,7,9,19-26,48H2,1-4H3,(H,61,62)/t27?,28?,29?,30-,31?,32?,33?,35?,36?,37?,38?,39?,41?,42+,43?,44-,45+,47+/m1/s1	C47H75NO17	C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2CC(C(C(CC(=O)CC(C(CCC(CC(CC(CC(=O)OC(C(C(C(C=CC=CCCC=CC=CC=CC=C2)C)O)C)C)O)O)O)O)O)O)C(=O)O)O)O)N)O				lincs	LSM-5086;	;formula	C47H75NO17
chebi:126				(-)-alpha-Hydrastine		(-)-alpha-Hydrastine	383.395	C21H21NO6	COc1ccc2[C@@H](OC(=O)c2c1OC)C1N(C)CCc2cc3OCOc3cc12	JZUTXVTYJDCMDU-RTBURBONSA-N	InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-/m1/s1				cas	4370-85-8;	;kegg	C09462;	;knapsack	C00001867;	;formula	C21H21NO6
chebi:35291		chebi:26535		all-trans-retinoate		C20H27O2	(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate	Retinoate	SHGAZHPCJJPHSC-YCNIQYBTSA-M	all-trans-Retinoate	299.42718	InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14+	all-trans-retinoate	CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C([O-])=O		chebi:15036		kegg	C00777;	;formula	C20H27O2
chebi:115368				N-[(5S,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CC4	InChI=1S/C28H36FN3O4/c1-18-14-32(15-20-9-10-20)19(2)17-36-25-13-21(30-27(33)22-7-5-6-8-24(22)29)11-12-23(25)28(34)31(3)16-26(18)35-4/h5-8,11-13,18-20,26H,9-10,14-17H2,1-4H3,(H,30,33)/t18-,19-,26-/m1/s1	497.603	C28H36FN3O4	FHVMFMOLSIFJFC-LJKQEARRSA-N		chebi:24995		lincs	LSM-26825;	;formula	C28H36FN3O4
chebi:125872				[(8R,9S,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C28H36N2O4S/c1-21(2)8-6-9-22-12-14-23(15-13-22)28-26-19-29(16-4-5-17-30(26)27(28)20-31)35(32,33)25-11-7-10-24(18-25)34-3/h7,10-15,18,21,26-28,31H,4-5,8,16-17,19-20H2,1-3H3/t26-,27-,28-/m0/s1	WJFNNSWULALGOK-KCHLEUMXSA-N	C28H36N2O4S	496.664	CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=CC(=C4)OC				lincs	LSM-37439;	;formula	C28H36N2O4S
chebi:62437				(S)-2-trans-abscisic acid beta-D-glucopyranosyl ester		1-O-{(2E,4S)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoyl}-beta-D-glucopyranose	2-trans-(+)-ABA-beta-GE	2-trans-(+)-abscisic acid beta-D-glucopyranosyl ester	beta-D-glucopyranosyl trans-(+)-abscisate	426.45750	C21H30O9	HLVPIMVSSMJFPS-CCXFUJSKSA-N	CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7+/t14-,16-,17+,18-,19+,21-/m1/s1		chebi:62438		pmid	12114582;	;formula	C21H30O9
chebi:82177				Delachlor		CC(C)COCN(C(=O)CCl)c1c(C)cccc1C	C15H22ClNO2	BIQOEDQVNIYWPQ-UHFFFAOYSA-N	283.79400	InChI=1S/C15H22ClNO2/c1-11(2)9-19-10-17(14(18)8-16)15-12(3)6-5-7-13(15)4/h5-7,11H,8-10H2,1-4H3		chebi:13248		cas	24353-58-0;	;kegg	C19050;	;formula	C15H22ClNO2
chebi:73115				divinyl chlorophyll b		905.45660	C55H68MgN4O6	[methyl (3S,4S,21R)-13-formyl-4,8,18-trimethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-9,14-divinylphorbine-21-carboxylatato(2-)-kappa(4)N(23),N(24),N(25),N(26)]magnesium	COC(=O)[C@H]1C(=O)c2c(C)c3C=C4C(C=C)=C(C=O)C5=[N+]4[Mg--]46n3c2C1=C1[C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61	InChI=1S/C55H69N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12-13,25,27-33,36,40,51H,1-2,14-24,26H2,3-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1	NGKPZYGLFKXZKI-VBYMZDBQSA-M		chebi:25248		pmid	9452521	15695432;	;formula	C55H68MgN4O6
chebi:49210				beta-himachalene		LCOSCMLXPAQCLQ-UHFFFAOYSA-N	3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene	beta-himachalene	CC1=CC2C(CC1)=C(C)CCCC2(C)C	(6xi)-himachal-1(11),4-diene	InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3	C15H24	204.35106		chebi:49209		beilstein	2501577;	;formula	C15H24
chebi:78013				linoleic acid hydroperoxide		Hydroperoxy-9,12-octadecadienoic acid	9,12-Octadecadienoic acid hydroperoxide		chebi:36329		cas	25657-09-4
chebi:132521				alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc(PP-Dol)(2-)		0.0	(C5H8)n.C96H162N2O67P2	alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc-diphosphodolichol		chebi:57570	chebi:61947		metacyc	CPD-5169;	;formula	(C5H8)n.C96H162N2O67P2
chebi:9682				trichlopyr		Triclopyr	[(3,5,6-trichloropyridin-2-yl)oxy]acetic acid	REEQLXCGVXDJSQ-UHFFFAOYSA-N	256.47100	C7H4Cl3NO3	InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)	OC(=O)COc1nc(Cl)c(Cl)cc1Cl		chebi:35618	chebi:25384		wikipedia	Triclopyr;	;pesticides	triclopyr;	;kegg	C11032;	;formula	C7H4Cl3NO3;	;cas	55335-06-3;	;pmid	23688229	24623388	25309266;	;reaxys	225301
chebi:86857				lignin cw compound-3043		C18H20O7	InChI=1S/C18H20O7/c1-22-13-7-11(3-4-12(13)21)17-16(9-20)25-18-14(23-2)5-10(8-19)6-15(18)24-17/h3-7,16-17,19-21H,8-9H2,1-2H3	KWUZJTHSFSGDOR-UHFFFAOYSA-N	COC=1C=C(C=CC1O)C2C(CO)OC3=C(C=C(C=C3O2)CO)OC	348.12090298				formula	C18H20O7
chebi:87097				lipid A 4'-(2-aminoethyl diphosphate)(3-)		C96H181N3O28P3	InChI=1S/C96H184N3O28P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(106)120-80(66-60-54-48-42-35-29-23-17-11-5)74-88(108)124-94-90(99-84(104)73-79(65-59-53-47-41-34-28-22-16-10-4)119-85(105)67-61-55-49-43-36-30-24-18-12-6)95(121-81(75-100)92(94)125-130(115,116)127-129(113,114)118-70-69-97)117-76-82-91(109)93(123-87(107)72-78(102)64-58-52-46-40-33-27-21-15-9-3)89(96(122-82)126-128(110,111)112)98-83(103)71-77(101)63-57-51-45-39-32-26-20-14-8-2/h77-82,89-96,100-102,109H,7-76,97H2,1-6H3,(H,98,103)(H,99,104)(H,113,114)(H,115,116)(H2,110,111,112)/p-3/t77-,78-,79-,80-,81-,82-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP([O-])(=O)OP([O-])(=O)OCC[NH3+]	GDGXJLFOMOVLDI-MCJXJNKNSA-K	lipid A 4'-(2-aminoethyl diphosphate)	1918.39060		chebi:60086		metacyc	Lipid-A-4prime-2-aminoethyl-PP;	;formula	C96H181N3O28P3
chebi:91734				1-(4,4-diphenylbut-3-enyl)-3-piperidinecarboxylic acid		TXQKSMSLZVKQBI-UHFFFAOYSA-N	InChI=1S/C22H25NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,14,20H,7-8,13,15-17H2,(H,24,25)	C22H25NO2	C1CC(CN(C1)CCC=C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O	335.440				lincs	LSM-1596;	;formula	C22H25NO2
chebi:86106				1-eicosanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine		CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	C44H88NO8P	JJSZXCSTFDBBBZ-HUESYALOSA-N	(2R)-2-(hexadecanoyloxy)-3-(icosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(20:0/16:0)	790.14520	Phosphatidylcholine(20:0/16:0)	GPCho(20:0/16:0)	InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1		chebi:66858		hmdb	HMDB08265;	;formula	C44H88NO8P;	;lipid_maps_instance	LMGP01011002
chebi:129076				3-[4-[(8R,9S,10S)-6-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile		InChI=1S/C29H30FN3O/c30-26-9-2-1-7-25(26)18-32-14-3-4-15-33-27(19-32)29(28(33)20-34)23-12-10-22(11-13-23)24-8-5-6-21(16-24)17-31/h1-2,5-13,16,27-29,34H,3-4,14-15,18-20H2/t27-,28+,29-/m0/s1	C29H30FN3O	C1CCN2[C@@H](CN(C1)CC3=CC=CC=C3F)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	455.567	VQSQQTWXMLMOML-NHKHRBQYSA-N		chebi:18379		lincs	LSM-40628;	;formula	C29H30FN3O
chebi:91917				2-methyl-N-(5-methyl-2-thiazolyl)-1,1,4-trioxo-3H-1$l^\{6\},2-benzothiazine-3-carboxamide		351.403	InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,11H,1-2H3,(H,15,16,19)	C14H13N3O4S2	ZAHQBPYQBHTECE-UHFFFAOYSA-N	CC1=CN=C(S1)NC(=O)C2C(=O)C3=CC=CC=C3S(=O)(=O)N2C				lincs	LSM-1855;	;formula	C14H13N3O4S2
chebi:132757				1-(Z-alk-1-enyl)-sn-glycero-3-phosphoglycerol		C8H16O8PR	[C@](CO/C=C\\*)(O)([H])COP(OCC(CO)O)(=O)O	271.182		chebi:24360		formula	C8H16O8PR
chebi:5654				Hemigossypol		CC(C)c1c(O)c(O)c(C=O)c2c(O)cc(C)cc12	InChI=1S/C15H16O4/c1-7(2)12-9-4-8(3)5-11(17)13(9)10(6-16)14(18)15(12)19/h4-7,17-19H,1-3H3	Hemigossypol	260.286	C15H16O4	WWHRTLINNBKCGL-UHFFFAOYSA-N				cas	40817-07-0;	;kegg	C09680;	;knapsack	C00003143;	;formula	C15H16O4
chebi:17959		chebi:25745	chebi:7830	chebi:14712		oxidized Renilla luciferin		Oc1ccc(cc1)-c1cnc(NC(=O)Cc2ccccc2)c(Cc2ccccc2)n1	oxidized Renilla luciferin	C25H21N3O2	N-[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-phenylacetamide	GLNOCHFLWSMEDS-UHFFFAOYSA-N	395.45326	InChI=1S/C25H21N3O2/c29-21-13-11-20(12-14-21)23-17-26-25(22(27-23)15-18-7-3-1-4-8-18)28-24(30)16-19-9-5-2-6-10-19/h1-14,17,29H,15-16H2,(H,26,28,30)	Oxidized Renilla luciferin				kegg	C03717;	;formula	C25H21N3O2
chebi:110112				LSM-21539		452.547	C25H32N4O4	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)CC3=CC=CC=N3)C)[C@@H](C)CO	InChI=1S/C25H32N4O4/c1-5-8-19-11-21-24(27-13-19)33-22(17(2)14-29(25(21)32)18(3)16-30)15-28(4)23(31)12-20-9-6-7-10-26-20/h5-11,13,17-18,22,30H,12,14-16H2,1-4H3/t17-,18+,22+/m1/s1	QZTHWNUUUJWOTB-FGSXEWAUSA-N		chebi:35618		lincs	LSM-21539;	;formula	C25H32N4O4
chebi:55507		chebi:40667		methyl alpha-D-galactoside		CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	methyl alpha-D-galactopyranoside	alpha-D-GalOMe	alpha-methylgalactoside	alpha-methyl D-galactopyranoside	Me-alpha-Gal	194.18250	alpha-methyl D-galactoside	C7H14O6	HOVAGTYPODGVJG-PZRMXXKTSA-N	alpha-D-GalpOMe	ALPHA-METHYL-D-GALACTOSIDE	InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1		chebi:46953		beilstein	81570;	;pdbechem	AMG;	;gmelin	408560;	;formula	C7H14O6;	;cas	3396-99-4;	;metacyc	CPD-3565;	;reaxys	81570;	;pmid	19913595	3290105	17724458	19061991	7524207
chebi:120967				1-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-indolylidene]amino]-3-(2-fluorophenyl)thiourea		438.907	C1=CC=C2C(=C1)C(=NNC(=S)NC3=CC=CC=C3F)C(=O)N2CC4=CC(=CC=C4)Cl	C22H16ClFN4OS	InChI=1S/C22H16ClFN4OS/c23-15-7-5-6-14(12-15)13-28-19-11-4-1-8-16(19)20(21(28)29)26-27-22(30)25-18-10-3-2-9-17(18)24/h1-12H,13H2,(H2,25,27,30)	DKKJRZKCUUEAOO-UHFFFAOYSA-N				lincs	LSM-32410;	;formula	C22H16ClFN4OS
chebi:94136				N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3-pyridinecarboxamide		InChI=1S/C19H16N2O4S/c1-25-17-11-9-16(10-12-17)21(19(22)15-6-5-13-20-14-15)26(23,24)18-7-3-2-4-8-18/h2-14H,1H3	C19H16N2O4S	COC1=CC=C(C=C1)N(C(=O)C2=CN=CC=C2)S(=O)(=O)C3=CC=CC=C3	368.408	GLCBKSJNAVHJHM-UHFFFAOYSA-N				lincs	LSM-4748;	;formula	C19H16N2O4S
chebi:8414				Primulasaponin		Primulasaponin	DQUUSJCGJNQFPG-CBMAJASRSA-N	InChI=1S/C54H88O23/c1-22-30(58)33(61)36(64)44(70-22)76-41-35(63)32(60)24(20-56)72-46(41)74-39-38(66)40(43(67)68)75-47(42(39)77-45-37(65)34(62)31(59)23(19-55)71-45)73-29-11-12-50(6)25(49(29,4)5)9-13-51(7)26(50)10-14-54-27-17-48(2,3)15-16-53(27,21-69-54)28(57)18-52(51,54)8/h22-42,44-47,55-66H,9-21H2,1-8H3,(H,67,68)/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31+,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,44-,45-,46-,47+,50-,51+,52-,53+,54-/m0/s1	C54H90O22	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@H](O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]47)[C@H](O)C[C@@]56C)C3(C)C)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H](O)[C@H]1O	1105.265				cas	65312-86-9	31660-87-4;	;kegg	C08970;	;knapsack	C00003544;	;formula	C54H90O22
chebi:86799				lignin cw compound-272		412.13694696799996	InChI=1S/C19H24O10/c1-10(20)26-9-17(27-11(2)21)18(28-12(3)22)14-7-15(24-5)19(29-13(4)23)16(8-14)25-6/h7-8,17-18H,9H2,1-6H3	C19H24O10	CC(=O)OCC(C(C1=CC(=C(C(=C1)OC)OC(C)=O)OC)OC(C)=O)OC(C)=O	XVHOOQTXDKJMIQ-UHFFFAOYSA-N				formula	C19H24O10
chebi:103516				4,4,4-trifluoro-N-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	NPRRWKGRZALGNG-BTKWVRSESA-N	C30H47F3N4O6	InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)35-23-10-11-25-24(15-23)28(40)37(21(4)18-38)16-20(3)26(42-14-8-7-9-22(5)43-25)17-36(6)27(39)12-13-30(31,32)33/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H2,34,35,41)/t20-,21-,22+,26+/m0/s1	616.714		chebi:24995		lincs	LSM-14860;	;formula	C30H47F3N4O6
chebi:127515				2-[(2S,4aR,12aR)-8-[(3-methoxyphenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclohexylmethyl)acetamide		CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)OC)CC(=O)NCC5CCCCC5	UVQDXNZVSRFQMC-AQHOXQCLSA-N	585.714	C30H39N3O7S	InChI=1S/C30H39N3O7S/c1-33-26-13-12-23(17-29(34)31-18-20-7-4-3-5-8-20)40-28(26)19-39-27-14-11-21(15-25(27)30(33)35)32-41(36,37)24-10-6-9-22(16-24)38-2/h6,9-11,14-16,20,23,26,28,32H,3-5,7-8,12-13,17-19H2,1-2H3,(H,31,34)/t23-,26+,28-/m0/s1		chebi:35358		lincs	LSM-39073;	;formula	C30H39N3O7S
chebi:421843				(-)-carbovir		2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1,9-dihydro-6H-purin-6-one	247.25320	CBV	2-amino-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-9H-purin-6-ol	InChI=1S/C11H13N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17/h1-2,5-7,17H,3-4H2,(H3,12,14,15,18)/t6-,7+/m1/s1	C11H13N5O2	carbovir	XSSYCIGJYCVRRK-RQJHMYQMSA-N	(1R-cis)-2-amino-1,9-dihydro-9-(4-(hydroxymethyl)-2-cyclopenten-1-yl)-6H-purin-6-one	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](CO)C=C1				cas	120443-30-3;	;pmid	15887959	17373782	18549801;	;formula	C11H13N5O2
chebi:105918				N-(2,4-dimethoxyphenyl)-3-[[2-furanyl(oxo)methyl]amino]-2-benzofurancarboxamide		406.389	InChI=1S/C22H18N2O6/c1-27-13-9-10-15(18(12-13)28-2)23-22(26)20-19(14-6-3-4-7-16(14)30-20)24-21(25)17-8-5-11-29-17/h3-12H,1-2H3,(H,23,26)(H,24,25)	COC1=CC(=C(C=C1)NC(=O)C2=C(C3=CC=CC=C3O2)NC(=O)C4=CC=CO4)OC	C22H18N2O6	STOSYUMRHHORSV-UHFFFAOYSA-N				lincs	LSM-17279;	;formula	C22H18N2O6
chebi:114390				1-(2-chlorophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea		C14H11ClN4OS	ZFWDGFZLOZTDMO-UHFFFAOYSA-N	C1=CC=C(C(=C1)NC(=S)NC2=CC3=C(C=C2)NC(=O)N3)Cl	318.783	InChI=1S/C14H11ClN4OS/c15-9-3-1-2-4-10(9)19-14(21)16-8-5-6-11-12(7-8)18-13(20)17-11/h1-7H,(H2,16,19,21)(H2,17,18,20)				lincs	LSM-25850;	;formula	C14H11ClN4OS
chebi:26335				prostaglandins B		PGB	C5H4OR2	[*]C1=C([*])CCC1=O	80.08470		chebi:3992	chebi:26333	chebi:51689		formula	C5H4OR2
chebi:121060				2-[[4-(2-furanyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]-N-(5-methyl-3-isoxazolyl)acetamide		CC1=CC(=NO1)NC(=O)CSC2=NC(=CC(=N2)C(F)(F)F)C3=CC=CO3	NALDCJLSQFALCV-UHFFFAOYSA-N	C15H11F3N4O3S	384.335	InChI=1S/C15H11F3N4O3S/c1-8-5-12(22-25-8)21-13(23)7-26-14-19-9(10-3-2-4-24-10)6-11(20-14)15(16,17)18/h2-6H,7H2,1H3,(H,21,22,23)				lincs	LSM-32503;	;formula	C15H11F3N4O3S
chebi:65853				5alpha,8alpha-epidioxysterol		22R,23R,24R-5alpha,8alpha-epidioxy-22,23-methylene-24-methylcholest-6-en-3beta-ol	InChI=1S/C29H46O3/c1-17(2)18(3)21-15-22(21)19(4)23-7-8-24-26(23,5)11-10-25-27(6)12-9-20(30)16-28(27)13-14-29(24,25)32-31-28/h13-14,17-25,30H,7-12,15-16H2,1-6H3/t18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1	[H][C@@]1(C[C@]1([H])[C@@H](C)[C@@]1([H])CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3)[C@H](C)C(C)C	(3S,5S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(1R)-1-{(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl}ethyl]-1,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-2H-5,8-epidioxycyclopenta[a]phenanthren-3-ol	FYNMKNFAKCHMLL-PPXWZDJSSA-N	442.67370	C29H46O3		chebi:35348	chebi:25702		reaxys	20596441;	;formula	C29H46O3;	;pmid	10650100
chebi:29304				tritium(.)		InChI=1S/H/i1+2	(3)H(.)	[3H]	t(+)e(-)	monotritium	T(.)	T	tritium(.)	YZCKVEUIGOORGS-NJFSPNSNSA-N	3.01605		chebi:29235		gmelin	17568;	;formula	T
chebi:32423				gadelaidate		CCCCCCCCCC\\C=C\\CCCCCCCC([O-])=O	gadelaidate anion	trans-Delta(9)-eicosenoate	309.50658	eicos-9t-enoate	C20H37O2	LQJBNNIYVWPHFW-VAWYXSNFSA-M	(9E)-icos-9-enoate	InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/p-1/b12-11+	(E)-eicos-9-enoate		chebi:2580	chebi:62937	chebi:57560		formula	C20H37O2
chebi:7514				neostigmine		C12H19N2O2	m-Trimethylammoniumphenyldimethylcarbamate	ALWKGYPQUAPLQC-UHFFFAOYSA-N	Vagostigmine	223.29150	Eustigmine	3-Trimethylammoniumphenyl N,N-dimethylcarbamate	Eustigmin	CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C	3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium	(m-Hydroxyphenyl)trimethylammonium dimethylcarbamate	Prostigmine	InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1		chebi:35267		wikipedia	Neostigmine;	;beilstein	3615946;	;lincs	LSM-5360;	;kegg	D08261	C07258;	;hmdb	HMDB15472;	;formula	C12H19N2O2;	;cas	59-99-4;	;drugbank	DB01400;	;pmid	7200780	8584207;	;reaxys	3615946
chebi:127499				N-ethyl-N-[[(2R,3S,4S)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide		386.461	CCN(C[C@H]1[C@@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CC=C(C=C3)F)C(=O)COC	C22H27FN2O3	JTUOZIKDJHIQCB-VWPQPMDRSA-N	InChI=1S/C22H27FN2O3/c1-3-25(21(27)14-28-2)12-19-22(20(13-26)24-19)17-6-4-15(5-7-17)16-8-10-18(23)11-9-16/h4-11,19-20,22,24,26H,3,12-14H2,1-2H3/t19-,20+,22-/m0/s1				lincs	LSM-39057;	;formula	C22H27FN2O3
chebi:85009				N-hexacosadienoylsphingosine-1-phosphocholine		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	839.262162	SM (d18:1/26:2)	C49H95N2O6P		chebi:72540	chebi:17636		formula	C49H95N2O6P
chebi:87806				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-\{beta-D-Galp-(1->4)-beta-D-GlcNAc-(1->4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->3)\}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc		Galb1-4GlcNAcb1-6(Galb1-4GlcNAcb1-2)Mana1-6(GlcNAcb1-4)(Galb1-4GlcNAcb1-4(Galb1-4GlcNAcb1-2)Mana1-3)Manb1-4GlcNAcb1-4(Fuca1-6)GlcNAc	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-alpha-D-mannopyranosyl-(1->3)]-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-glucopyranose	InChI=1S/C104H173N7O75/c1-23-52(130)66(144)72(150)97(161-23)159-21-43-85(60(138)45(90(157)162-43)105-24(2)123)177-94-49(109-28(6)127)63(141)83(40(18-121)170-94)182-102-78(156)87(184-104-89(186-96-51(111-30(8)129)65(143)82(39(17-120)172-96)181-101-76(154)70(148)57(135)35(13-116)167-101)77(155)84(41(19-122)173-104)176-93-48(108-27(5)126)62(140)80(37(15-118)169-93)179-99-74(152)68(146)55(133)33(11-114)165-99)86(183-92-46(106-25(3)124)59(137)53(131)31(9-112)163-92)44(175-102)22-160-103-88(185-95-50(110-29(7)128)64(142)81(38(16-119)171-95)180-100-75(153)69(147)56(134)34(12-115)166-100)71(149)58(136)42(174-103)20-158-91-47(107-26(4)125)61(139)79(36(14-117)168-91)178-98-73(151)67(145)54(132)32(10-113)164-98/h23,31-104,112-122,130-157H,9-22H2,1-8H3,(H,105,123)(H,106,124)(H,107,125)(H,108,126)(H,109,127)(H,110,128)(H,111,129)/t23-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67-,68-,69-,70-,71-,72-,73+,74+,75+,76+,77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88-,89-,90?,91+,92-,93-,94-,95-,96-,97+,98-,99-,100-,101-,102-,103-,104+/m0/s1	C104H173N7O75	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-alpha-D-mannopyranosyl-(1->3)]-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-glucopyranose	JCXCCWCMUWYTSL-ZFAVDELOSA-N	Galbeta1-4GlcNAcbeta1-2(Galbeta1-4GlcNAcbeta1-6)Manalpha1-6(GlcNAcbeta1-4)(Galbeta1-4GlcNAcbeta1-2(Galbeta1-4GlcNAcbeta1-4)Manalpha1-3)Manb1-4GlcNAcbeta1-4(Fucalpha1-6)GlcNAc	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl-(1->3)]-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)]-alpha-D-Man-(1->6)-[beta-D-GlcNAc-(1->4)]-{beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->4)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)]-alpha-D-Man-(1->3)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-D-GlcNAc	[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)NC(C)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O[C@@H]6[C@@H]([C@@H](O[C@@H]([C@H]6O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(C)=O)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O)O)NC(C)=O)O)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O)O)O)NC(=O)C)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@@H]%13CO)O[C@H]%14[C@@H]([C@H](C(O[C@@H]%14CO[C@H]%15[C@H]([C@@H]([C@@H]([C@@H](O%15)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O)O	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)]-alpha-D-Man-(1->6)-[beta-D-GlcNAc-(1->4)]-{beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->4)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)]alpha-D-Man-(1->3)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-D-GlcNAc	2721.493				pmid	25568069;	;formula	C104H173N7O75
chebi:27930		chebi:19664	chebi:1173		indan-2-one		beta-hydrindone	2-Indanone	InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2	1,3-dihydro-2H-inden-2-one	UMJJFEIKYGFCAT-UHFFFAOYSA-N	O=C1Cc2ccccc2C1	132.15922	C9H8O		chebi:38132		beilstein	636550;	;kegg	C07727;	;gmelin	464655;	;formula	C9H8O;	;um-bbd_compid	c0402;	;cas	615-13-4;	;reaxys	636550;	;metacyc	2INDANONE;	;pmid	7944365	2325154
chebi:70557				(-)-(5S,6S,7S,10R)-6,7,12-trihydroxyabieta-8,11,13-trien-20-oic acid 6,20-lactone		(6beta,7alpha)-7,12-dihydroxy-6,20-epoxyabieta-8,11,13-trien-20-one	InChI=1S/C20H26O4/c1-10(2)11-8-12-13(9-14(11)21)20-7-5-6-19(3,4)17(20)16(15(12)22)24-18(20)23/h8-10,15-17,21-22H,5-7H2,1-4H3/t15-,16+,17-,20-/m0/s1	CC(C)c1cc2[C@H](O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)c2cc1O	330.41800	C20H26O4	WTPQRFSKUFBXKY-CLWJZODNSA-N		chebi:49193		reaxys	21097469;	;formula	C20H26O4;	;pmid	20961093
chebi:128638				(8R,9R,10S)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		InChI=1S/C26H31N3O3/c1-19(31)9-10-20-11-13-21(14-12-20)25-23-17-28(15-5-6-16-29(23)24(25)18-30)26(32)27-22-7-3-2-4-8-22/h2-4,7-8,11-14,19,23-25,30-31H,5-6,15-18H2,1H3,(H,27,32)/t19-,23+,24-,25-/m1/s1	C26H31N3O3	ONYAVZAYLWWDRV-HEGQMBHGSA-N	C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4)O	433.544				lincs	LSM-40192;	;formula	C26H31N3O3
chebi:89303				PI(22:4(7Z,10Z,13Z,16Z)/16:0)		PI(22:4n6/16:0)	Phosphatidylinositol(22:4/16:0)	PI(22:4w6/16:0)	1-(7Z,10Z,13Z,16Z-Docosatetraenoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(22:4n6/16:0)	Phosphatidylinositol(22:4n6/16:0)	[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-(hexadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	BRQUDGADXJYXCW-AJBVXFDOSA-N	Phosphatidylinositol(38:4)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O	PI(38:4)	C47H83O13P	887.130	1-Adrenoyl-2-palmitoyl-sn-glycero-3-phosphoinositol	PI(22:4/16:0)	InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24-25,39,42-47,50-54H,3-10,12,14-16,19,22-23,26-38H2,1-2H3,(H,55,56)/b13-11-,18-17-,21-20-,25-24-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	PIno(22:4w6/16:0)	PIno(38:4)	PIno(22:4/16:0)	Phosphatidylinositol(22:4w6/16:0)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09914;	;metacyc	Phosphatidylinositols;	;formula	C47H83O13P;	;pmid	20671299
chebi:17406		chebi:11737	chebi:24771	chebi:5871	chebi:14433		3-(imidazol-5-yl)pyruvic acid		3-(Imidazol-5-yl)pyruvate	154.12352	InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)	3-(1H-imidazol-5-yl)-2-oxopropanoic acid	Imidazol-5-yl-pyruvate	Imidazole pyruvate	OC(=O)C(=O)Cc1cnc[nH]1	JEJNWEREQWMOHB-UHFFFAOYSA-N	Imidazole pyruvic acid	C6H6N2O3		chebi:38307		kegg	C03277;	;formula	C6H6N2O3
chebi:57746				3',5'-cyclic GMP(1-)		3',5'-cyclic GMP	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O	InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/p-1/t3-,5-,6-,9-/m1/s1	guanosine 3',5'-phosphate	3',5'-cyclic GMP anion	C10H11N5O7P	ZOOGRGPOEVQQDX-UUOKFMHZSA-M	344.19740				beilstein	7235136	4030890;	;gmelin	1336501;	;formula	C10H11N5O7P
chebi:68400				Cepharatine B		InChI=1S/C18H19NO4/c1-19-6-5-17-10-18(19,22)16(21)8-12(17)4-3-11-7-14(20)15(23-2)9-13(11)17/h3-4,7-9,20,22H,5-6,10H2,1-2H3/t17-,18+/m1/s1	C18H19NO4	COc1cc2c(C=CC3=CC(=O)[C@@]4(O)C[C@@]23CCN4C)cc1O	LBRUFSNOGWAARZ-MSOLQXFVSA-N	313.34780				pmid	21214233;	;formula	C18H19NO4
chebi:110418				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		C24H30N2O7S	YUJPPMQDMPRDFH-ZUAOHOGDSA-N	490.571	CCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)OC	InChI=1S/C24H30N2O7S/c1-3-9-25-23(28)13-17-12-20-19-10-15(7-8-21(19)33-24(20)22(14-27)32-17)26-34(29,30)18-6-4-5-16(11-18)31-2/h4-8,10-11,17,20,22,24,26-27H,3,9,12-14H2,1-2H3,(H,25,28)/t17-,20+,22+,24-/m0/s1		chebi:35358		lincs	LSM-21866;	;formula	C24H30N2O7S
chebi:133578				daidzein monosulfate(1-)		daidzein monosulfate anions	daidzein monosulfate anion		chebi:58958		formula	
chebi:123275				N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-cyclopropyl-4-thiadiazolecarboxamide		InChI=1S/C17H21N5O2S/c1-17(2,3)19-15(23)14(11-6-8-18-9-7-11)22(12-4-5-12)16(24)13-10-25-21-20-13/h6-10,12,14H,4-5H2,1-3H3,(H,19,23)	C17H21N5O2S	DZQARRMUCUCLEH-UHFFFAOYSA-N	359.448	CC(C)(C)NC(=O)C(C1=CC=NC=C1)N(C2CC2)C(=O)C3=CSN=N3				lincs	LSM-34717;	;formula	C17H21N5O2S
chebi:96082				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide		ZLBUSWVWPMDVDO-DAYGRLMNSA-N	439.528	C20H29N3O6S	InChI=1S/C20H29N3O6S/c1-14-11-23(15(2)13-24)20(25)17-9-16(7-6-8-28-4)10-21-19(17)29-18(14)12-22(3)30(5,26)27/h9-10,14-15,18,24H,8,11-13H2,1-5H3/t14-,15+,18-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO		chebi:35618		lincs	LSM-7461;	;formula	C20H29N3O6S
chebi:76042				aromatic amino-acid zwitterion		C2H4NO2R	aromatic amino-acid zwitterions	an aromatic amino-acid	[NH3+]C([*])C([O-])=O				metacyc	Aromatic-Amino-Acids;	;formula	C2H4NO2R
chebi:82117				Demeton-S		258.33800	GRPRVIYRYGLIJU-UHFFFAOYSA-N	InChI=1S/C8H19O3PS2/c1-4-10-12(9,11-5-2)14-8-7-13-6-3/h4-8H2,1-3H3	CCOP(=O)(OCC)SCCSCC	C8H19O3PS2				cas	126-75-0;	;kegg	C18978;	;formula	C8H19O3PS2
chebi:32841				D-serinium		106.10056	[NH3+][C@H](CO)C(O)=O	D-serinium	InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/t2-/m1/s1	D-serine cation	MTCFGRXMJLQNBG-UWTATZPHSA-O	(1R)-1-carboxy-2-hydroxyethanaminium	C3H8NO3		chebi:32846		formula	C3H8NO3
chebi:48258				1beta,3beta,4beta-p-menthane-3,8-diol		C[C@@H]1CC[C@@H]([C@H](O)C1)C(C)(C)O	C10H20O2	LMXFTMYMHGYJEI-HRDYMLBCSA-N	(1R,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol	172.26460	(1R,2S,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol	InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8+,9-/m1/s1		chebi:48259		beilstein	2552263;	;formula	C10H20O2
chebi:92777				6-phenyl-N-[(4-phenylphenyl)methyl]-3-(2-pyridinyl)-1,2,4-triazin-5-amine		415.490	InChI=1S/C27H21N5/c1-3-9-21(10-4-1)22-16-14-20(15-17-22)19-29-27-25(23-11-5-2-6-12-23)31-32-26(30-27)24-13-7-8-18-28-24/h1-18H,19H2,(H,29,30,32)	QNRODODTMXCRKU-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=CC=C(C=C2)CNC3=C(N=NC(=N3)C4=CC=CC=N4)C5=CC=CC=C5	C27H21N5				lincs	LSM-2978;	;formula	C27H21N5
chebi:49414		chebi:49409	chebi:30509		molybdenum(4+)		95.94000	Molybdenum, ion (Mo4+)	molybdenum(4+) ion	molybdenum(4+)	MOLYBDENUM(IV) ION	molybdenum(IV) cation	ZIKKVZAYJJZBGE-UHFFFAOYSA-N	Mo(4+)	[Mo+4]	InChI=1S/Mo/q+4	Mo		chebi:37239		cas	21175-08-6;	;pdbechem	4MO;	;gmelin	54125;	;formula	95.94000	Mo
chebi:101498				LSM-12861		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@H](C)CO	InChI=1S/C31H36N2O4/c1-22-18-33(23(2)20-34)31(36)28-16-10-9-15-27(28)26-14-8-7-13-25(26)21-37-29(22)19-32(3)30(35)17-24-11-5-4-6-12-24/h4-16,22-23,29,34H,17-21H2,1-3H3/t22-,23-,29-/m1/s1	500.630	VEXUQYCDGUTBQK-VDWGHMIBSA-N	C31H36N2O4		chebi:22160		lincs	LSM-12861;	;formula	C31H36N2O4
chebi:111331				2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid ethyl ester		RHJCNONRUZIWBT-UHFFFAOYSA-N	C27H24N2O5S	488.557	CCOC(=O)C1=C(N=C2N(C1C=CC3=CC=CC=C3)C(=O)C(=CC4=CC=C(C=C4)OC(=O)C)S2)C	InChI=1S/C27H24N2O5S/c1-4-33-26(32)24-17(2)28-27-29(22(24)15-12-19-8-6-5-7-9-19)25(31)23(35-27)16-20-10-13-21(14-11-20)34-18(3)30/h5-16,22H,4H2,1-3H3		chebi:36054		lincs	LSM-22787;	;formula	C27H24N2O5S
chebi:111048				1-cyclohexyl-3-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C30H50N4O5	546.743	VUABGABXFJSUSX-DHMIZTNRSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C	InChI=1S/C30H50N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h14-15,17,21-24,28,35H,6-13,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22-,23+,28+/m1/s1		chebi:24995		lincs	LSM-22491;	;formula	C30H50N4O5
chebi:124107				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		WAPFRLYSPHNVCE-GNBJCERTSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	InChI=1S/C29H36F3N3O6/c1-18-13-35(19(2)16-36)28(38)12-21-11-22(33-27(37)8-9-29(30,31)32)5-7-23(21)41-26(18)15-34(3)14-20-4-6-24-25(10-20)40-17-39-24/h4-7,10-11,18-19,26,36H,8-9,12-17H2,1-3H3,(H,33,37)/t18-,19+,26+/m0/s1	579.609	C29H36F3N3O6				lincs	LSM-35549;	;formula	C29H36F3N3O6
chebi:68092				lapidilectam		COC(=O)[C@@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2C(=O)C=C3)C(=O)OC	Trimethyl (1R,9S,16R,18R)-13-oxo-2,12-diazapentacyclo[14.2.2.0[1,9].0[3,8].0[12,16]]icosa-3,5,7,14-tetraene-2,9,18-tricarboxylate	454.47240	InChI=1S/C24H26N2O7/c1-31-19(28)16-14-22-9-8-18(27)25(22)13-12-23(20(29)32-2)15-6-4-5-7-17(15)26(21(30)33-3)24(16,23)11-10-22/h4-9,16H,10-14H2,1-3H3/t16-,22+,23+,24+/m0/s1	C24H26N2O7	VOHFPFMHDXIAOK-FDUHJNRSSA-N		chebi:46867		pmid	21428274;	;formula	C24H26N2O7
chebi:70898				N-nonadecanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		C41H85N2O7P	4-hydroxy-15-methyl-N-nonadecanoylhexadecasphinganine-1-phosphocholine	CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	InChI=1S/C41H85N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-40(45)42-38(36-50-51(47,48)49-35-34-43(4,5)6)41(46)39(44)32-29-26-23-21-20-22-25-28-31-37(2)3/h37-39,41,44,46H,7-36H2,1-6H3,(H-,42,45,47,48)/t38-,39+,41-/m0/s1	KRBVDOLQRWSSMS-CUVPNIRJSA-N	749.09660		chebi:70776		formula	C41H85N2O7P
chebi:3542				cephalothin sodium		VUFGUVLLDPOSBC-XRZFDKQNSA-M	Cephalothin sodium	C16H15N2O6S2.Na	418.42195	InChI=1S/C16H16N2O6S2.Na/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10;/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23);/q;+1/p-1/t12-,15-;/m1./s1	Monosodium (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(2-(2-thienyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate acetate	Sodium cephalothin	Cefalotin sodium	[Na+].[H][C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C([O-])=O)=C(COC(C)=O)CS[C@]12[H]	7-(Thiophene-2-acetamido)cephalosporanic acid sodium salt	sodium (6R,7R)-3-(acetoxymethyl)-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Cefalotina sodica	Sodium cephalotin	Sodium cefalotin				cas	58-71-9;	;drugbank	DB00456;	;kegg	D00907	C08100;	;beilstein	4120707;	;formula	C16H15N2O6S2.Na
chebi:61191				7,8-dihydromonapterin 3-triphosphate		495.17030	(2S,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl tetrahydrogen triphosphate	Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O	C9H16N5O13P3	DGGUVLXVLHAAGT-NJGYIYPDSA-N	InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6-/m0/s1				pmid	9006053;	;formula	C9H16N5O13P3
chebi:124496				1-cyclohexyl-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C30H43N5O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	InChI=1S/C30H43N5O4/c1-21-17-35(22(2)20-36)29(37)16-24-15-26(33-30(38)32-25-7-5-4-6-8-25)9-10-27(24)39-28(21)19-34(3)18-23-11-13-31-14-12-23/h9-15,21-22,25,28,36H,4-8,16-20H2,1-3H3,(H2,32,33,38)/t21-,22-,28+/m0/s1	537.695	LAFJJERUKAEPKL-RXYILKCJSA-N		chebi:35618		lincs	LSM-35938;	;formula	C30H43N5O4
chebi:73302				(dT)5		thymidylic acid pentanucleotide	SNADXYWGGZYVCO-OPOFJALESA-N	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(O)=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O	1538.98120	C50H67N10O36P5	deoxythymidylic acid pentanucleotide	InChI=1S/C50H67N10O36P5/c1-21-11-56(46(67)51-41(21)62)36-6-26(61)31(88-36)16-84-98(75,76)94-28-8-38(58-13-23(3)43(64)53-48(58)69)90-33(28)18-86-100(79,80)96-30-10-40(60-15-25(5)45(66)55-50(60)71)92-35(30)20-87-101(81,82)95-29-9-39(59-14-24(4)44(65)54-49(59)70)91-34(29)19-85-99(77,78)93-27-7-37(89-32(27)17-83-97(72,73)74)57-12-22(2)42(63)52-47(57)68/h11-15,26-40,61H,6-10,16-20H2,1-5H3,(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,51,62,67)(H,52,63,68)(H,53,64,69)(H,54,65,70)(H,55,66,71)(H2,72,73,74)/t26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+/m0/s1	thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-5'-thymidylic acid	thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-[5']thymidylic acid	dT5	2'-deoxythymidylic acid pentanucleotide				cas	2609-78-1;	;pmid	8647821;	;formula	C50H67N10O36P5;	;reaxys	1596715
chebi:28877		chebi:19053	chebi:5799		1-hydroxyanthraquinone		224.21152	1-hydroxy-9,10-anthraquinone	1-Hydroxyanthrachinon	1-Hydroxyanthraquinone	alpha-hydroxyanthraquinone	BTLXPCBPYBNQNR-UHFFFAOYSA-N	Hydroxyanthraquinone	Oc1cccc2C(=O)c3ccccc3C(=O)c12	1-hydroxyanthra-9,10-quinone	InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H	1-hydroxyanthracene-9,10-dione	C14H8O3		chebi:37483		beilstein	1912751;	;kegg	C02980;	;formula	C14H8O3;	;gmelin	32183;	;cas	129-43-1;	;reaxys	1912751
chebi:126627				[(1R)-7-methoxy-9-methyl-2-methylsulfonyl-1'-(2-thiazolylmethyl)-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		490.642	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)CC5=NC=CS5)S(=O)(=O)C)CO	OQMMFXWYPKHNCF-IBGZPJMESA-N	C23H30N4O4S2	InChI=1S/C23H30N4O4S2/c1-25-18-12-16(31-2)4-5-17(18)21-22(25)19(14-28)27(33(3,29)30)15-23(21)6-9-26(10-7-23)13-20-24-8-11-32-20/h4-5,8,11-12,19,28H,6-7,9-10,13-15H2,1-3H3/t19-/m0/s1				lincs	LSM-38190;	;formula	C23H30N4O4S2
chebi:89954				PC(P-18:0/20:5(5Z,8Z,11Z,14Z,17Z))		PC(18:0/20:5)	(2-{[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(38:5)	792.121	InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,38,41,45H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-,41-38-/t45-/m1/s1	Lecithin	Phosphatidylcholine(18:0/20:5w3)	GPCho(18:0/20:5n3)	GPCho(18:0/20:5)	JUCWIWDODRNWRN-REKGFNPQSA-N	Phosphatidylcholine(18:0/20:5)	PC(38:5)	GPCho(38:5)	GPCho(18:0/20:5w3)	PC(18:0/20:5w3)	PC(18:0/20:5n3)	1-(1-Enyl-stearoyl)-2-eicosapentaenoyl-sn-glycero-3-phosphocholine	C([C@](CO/C=C\\CCCCCCCCCCCCCCCC)([H])OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:0/20:5n3)	C46H82NO7P	PC aa C38:5		chebi:36313		hmdb	HMDB11255;	;pmid	24023812;	;formula	C46H82NO7P
chebi:73299				cobalt(II)-factor III(8-)		{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13,15-trimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(10-)}cobaltate(8-)	CC1=C2[N+]3=C(C=C4N5C(=CC6=[N+]7C(=Cc8c(CCC([O-])=O)c(CC([O-])=O)c1n8[Co--]357)C(CCC([O-])=O)=C6CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O	C43H38CoN4O16	925.71220	RQHZZQLPDALGEQ-CYGMIEPJSA-D	cobalt(II)-factor III	InChI=1S/C43H48N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h14-16,24-25H,4-13,17-18H2,1-3H3,(H10,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-10/t24-,25-,42+,43+;/m1./s1		chebi:59140		metacyc	COBALT-FACTOR-III;	;formula	C43H38CoN4O16;	;pmid	23155054
chebi:33916				aldopentose		aldopentose	aldopentoses		chebi:15693		pmid	10723607;	;formula	
chebi:107866				3-chloro-N-[2-[4-(4-fluorophenyl)-1-piperazinyl]-2-(3-pyridinyl)ethyl]benzamide		C1CN(CCN1C2=CC=C(C=C2)F)C(CNC(=O)C3=CC(=CC=C3)Cl)C4=CN=CC=C4	YIYQWHXXRBXVRN-UHFFFAOYSA-N	InChI=1S/C24H24ClFN4O/c25-20-5-1-3-18(15-20)24(31)28-17-23(19-4-2-10-27-16-19)30-13-11-29(12-14-30)22-8-6-21(26)7-9-22/h1-10,15-16,23H,11-14,17H2,(H,28,31)	438.926	C24H24ClFN4O				lincs	LSM-19243;	;formula	C24H24ClFN4O
chebi:120360				1-[2-[(2S,5S,6S)-5-[[(3-chloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-(3,5-dimethyl-4-isoxazolyl)urea		465.931	InChI=1S/C21H28ClN5O5/c1-12-19(13(2)32-27-12)26-20(29)23-9-8-16-6-7-17(18(11-28)31-16)25-21(30)24-15-5-3-4-14(22)10-15/h3-5,10,16-18,28H,6-9,11H2,1-2H3,(H2,23,26,29)(H2,24,25,30)/t16-,17-,18+/m0/s1	C21H28ClN5O5	LEANCKNBHBEQEG-OKZBNKHCSA-N	CC1=C(C(=NO1)C)NC(=O)NCC[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC(=CC=C3)Cl				lincs	LSM-31803;	;formula	C21H28ClN5O5
chebi:38225				fumonisin B2		InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1	705.83060	C34H59NO14	Fumonisin B2	(2R,2'R)-2,2'-{[(5R,6R,7S,9S,16R,18S,19S)-19-amino-16,18-dihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioic acid	UXDPXZQHTDAXOZ-STOIETHLSA-N	CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O		chebi:38224		cas	116355-84-1;	;kegg	C19242;	;formula	C34H59NO14;	;lipid_maps_instance	LMSP01080023
chebi:125797				N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-2-pyridinecarboxamide		C20H23N3O4	369.415	InChI=1S/C20H23N3O4/c1-27-13-18(25)23-16(11-22-20(26)15-9-5-6-10-21-15)19(17(23)12-24)14-7-3-2-4-8-14/h2-10,16-17,19,24H,11-13H2,1H3,(H,22,26)/t16-,17-,19+/m0/s1	COCC(=O)N1[C@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3	GTTXVUOBMUATPQ-JENIJYKNSA-N				lincs	LSM-37366;	;formula	C20H23N3O4
chebi:32143				equilin sodium sulfate		QTTMOCOWZLSYSV-QWAPEVOJSA-M	[Na+].C[C@]12CC[C@H]3C(=CCc4cc(OS([O-])(=O)=O)ccc34)[C@@H]1CCC2=O	InChI=1S/C18H20O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3-5,10,14,16H,2,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,16+,18+;/m1./s1	Sodium equilin sulfate	370.397	C18H19O5S.Na		chebi:16158		cas	16680-47-0;	;kegg	C13416;	;formula	C18H19O5S.Na
chebi:21208				L-3'-bromophenylalanine		(S)-2-amino-3-(3-bromophenyl)propanoic acid	L-3'-bromophenylalanine		chebi:22933		formula	
chebi:47507				6-(2,6-dichlorophenyl)-2-[(4-fluoro-3-methylphenyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one		C21H15Cl2FN4O	InChI=1S/C21H15Cl2FN4O/c1-11-8-13(6-7-17(11)24)26-21-25-10-12-9-14(20(29)28(2)19(12)27-21)18-15(22)4-3-5-16(18)23/h3-10H,1-2H3,(H,25,26,27)	6-(2,6-DICHLOROPHENYL)-2-[(4-FLUORO-3-METHYLPHENYL)AMINO]-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE	[H]N(c1nc([H])c2c([H])c(-c3c(Cl)c([H])c([H])c([H])c3Cl)c(=O)n(c2n1)C([H])([H])[H])c1c([H])c([H])c(F)c(c1[H])C([H])([H])[H]	SLCFEJAMCRLYRG-UHFFFAOYSA-N	6-(2,6-dichlorophenyl)-2-[(4-fluoro-3-methylphenyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one	429.27396		chebi:23697		pdbechem	JIN;	;formula	C21H15Cl2FN4O
chebi:128058				(1S,2aR,8bR)-1-(hydroxymethyl)-4-[(2-methoxyphenyl)-oxomethyl]-N-phenyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		COC1=CC=CC=C1C(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)NC4=CC=CC=C4)CO)C5=CC=CC=C52	443.495	C26H25N3O4	InChI=1S/C26H25N3O4/c1-33-23-14-8-6-12-19(23)25(31)28-15-21-24(18-11-5-7-13-20(18)28)22(16-30)29(21)26(32)27-17-9-3-2-4-10-17/h2-14,21-22,24,30H,15-16H2,1H3,(H,27,32)/t21-,22+,24+/m0/s1	CLVZMKYRVQCIMH-WMTXJRDZSA-N				lincs	LSM-39614;	;formula	C26H25N3O4
chebi:68810				Duplicate sterigmatocystin		336.37960	[H]OC1C([H])C([H])C([H])C2OC3C(C(OC([H])([H])[H])C([H])C4O[C@@]5([H])OC([H])=C([H])[C@@]5([H])C34)C(=O)C12	MHSBWYLVORYRGG-PWBZNYRZSA-N	C18H24O6	InChI=1S/C18H24O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h5-6,8-15,17-19H,2-4,7H2,1H3/t8-,9?,10?,11?,12?,13?,14?,15?,17?,18+/m0/s1				chemspider	4444077;	;ctx	c6148;	;formula	C18H24O6
chebi:80701				Spergualin		InChI=1S/C17H37N7O4/c18-7-5-9-21-8-3-4-10-22-15(27)16(28)24-14(26)12-13(25)6-1-2-11-23-17(19)20/h13,16,21,25,28H,1-12,18H2,(H,22,27)(H,24,26)(H4,19,20,23)/t13-,16-/m0/s1	C17H37N7O4	403.52020	GDVNLLJNADMLLR-BBRMVZONSA-N	NCCCNCCCCNC(=O)[C@H](O)NC(=O)C[C@@H](O)CCCCNC(N)=N		chebi:51569		cas	80902-43-8;	;kegg	C16747;	;knapsack	C00018395;	;formula	C17H37N7O4
chebi:35404		chebi:23231	chebi:29393		chromate(2-)		tetraoxochromate(VI)	tetraoxochromate(2-)	chromate(VI)	115.99370	InChI=1S/Cr.4O/q;;;2*-1	tetraoxidochromate(VI)	tetraoxidochromate(2-)	[O-][Cr]([O-])(=O)=O	[CrO4](2-)	chromate	CrO4	CrO4(2-)	ZCDOYSPFYFSLEW-UHFFFAOYSA-N				wikipedia	Chromate_and_dichromate;	;molbase	125;	;gmelin	2047;	;formula	115.99370	CrO4;	;um-bbd_compid	c0803;	;cas	13907-45-4	11104-59-9;	;pmid	21804974	22805940	23430150;	;metacyc	CPD-4422
chebi:98943				LSM-10322		C27H28N4O3	InChI=1S/C27H28N4O3/c32-17-22-21-16-31-23(9-8-20(27(31)34)7-6-18-4-2-1-3-5-18)24(21)30-25(22)26(33)29-15-12-19-10-13-28-14-11-19/h1-11,13-14,21-22,24-25,30,32H,12,15-17H2,(H,29,33)/t21-,22-,24+,25-/m1/s1	C1[C@@H]2[C@H]([C@@H](N[C@@H]2C3=CC=C(C(=O)N31)C=CC4=CC=CC=C4)C(=O)NCCC5=CC=NC=C5)CO	456.537	XODDPLRMWVREGP-YQIMAOPZSA-N		chebi:22475		lincs	LSM-10322;	;formula	C27H28N4O3
chebi:106083				N-[[(4S,5R)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		594.653	JDSMWWFCTGPOGF-WURXVLGASA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@@H](C)CO	C31H31FN2O7S	InChI=1S/C31H31FN2O7S/c1-20-16-34(21(2)18-35)42(37,38)30-13-9-22(8-10-23-6-4-5-7-25(23)32)14-28(30)41-29(20)17-33(3)31(36)24-11-12-26-27(15-24)40-19-39-26/h4-7,9,11-15,20-21,29,35H,16-19H2,1-3H3/t20-,21-,29-/m0/s1				lincs	LSM-17444;	;formula	C31H31FN2O7S
chebi:98533				N-[(4R,7S,8S)-5-(1,3-benzodioxole-5-carbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		561.649	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC4=C(C=C3)OCO4)C	C27H35N3O8S	UZJARJIYRQCXCT-YYULODDRSA-N	InChI=1S/C27H35N3O8S/c1-6-39(33,34)28-20-8-10-22-21(12-20)27(32)29(4)14-25(35-5)17(2)13-30(18(3)15-36-22)26(31)19-7-9-23-24(11-19)38-16-37-23/h7-12,17-18,25,28H,6,13-16H2,1-5H3/t17-,18+,25+/m0/s1		chebi:24995		lincs	LSM-9912;	;formula	C27H35N3O8S
chebi:116402				N-[3-(2-nitrophenyl)prop-2-enylideneamino]-2-thiophenecarboxamide		C14H11N3O3S	APNMOOQPFHLKOS-UHFFFAOYSA-N	301.322	InChI=1S/C14H11N3O3S/c18-14(13-8-4-10-21-13)16-15-9-3-6-11-5-1-2-7-12(11)17(19)20/h1-10H,(H,16,18)	C1=CC=C(C(=C1)C=CC=NNC(=O)C2=CC=CS2)[N+](=O)[O-]				lincs	LSM-27856;	;formula	C14H11N3O3S
chebi:107473				5-bromo-2-methoxy-N-(3-methyl-2-pyridinyl)benzenesulfonamide		357.224	InChI=1S/C13H13BrN2O3S/c1-9-4-3-7-15-13(9)16-20(17,18)12-8-10(14)5-6-11(12)19-2/h3-8H,1-2H3,(H,15,16)	CC1=C(N=CC=C1)NS(=O)(=O)C2=C(C=CC(=C2)Br)OC	XUUJFAKVEMCQGR-UHFFFAOYSA-N	C13H13BrN2O3S		chebi:35358		lincs	LSM-18828;	;formula	C13H13BrN2O3S
chebi:69359				Tritoniopsin A, rel-		rel-(1R,2R,3R,4R,7R,8R,9S,10R,12E,16R)-8-Hydroxy-4,8,12,16-tetramethyl-6,17-dioxatetracyclo[8.6.1.1(3,7).0(2,9)]octadec-12-en-16-yl butyrate	PJCYPUODMUBESE-GHSAYXMXSA-N	406.55550	C24H38O5	InChI=1S/C24H38O5/c1-6-8-19(25)29-23(4)10-7-9-14(2)11-17-21-20(22(23)28-17)16-12-18(24(21,5)26)27-13-15(16)3/h9,15-18,20-22,26H,6-8,10-13H2,1-5H3/b14-9+/t15-,16+,17+,18+,20+,21+,22+,23+,24-/m0/s1	[H][C@]12C\\C(C)=C\\CC[C@@](C)(OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]3([H])C[C@@]([H])(OC[C@@H]3C)[C@](C)(O)[C@]21[H]		chebi:50477		chemspider	27025605;	;pmid	21861494;	;formula	C24H38O5
chebi:52512				olivin		(1S)-5-deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydroxy-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-D-xylulose	406.38330	C20H22O9	InChI=1S/C20H22O9/c1-7(21)15(24)19(28)20(29-2)11-5-9-3-8-4-10(22)6-12(23)13(8)17(26)14(9)18(27)16(11)25/h3-4,6-7,11,15-16,20-26H,5H2,1-2H3/t7-,11-,15+,16+,20+/m1/s1	[H][C@]1(Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)[C@H]1O)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O	PIHTXGRVQBTVRE-KFYAXVMHSA-N				cas	6680-06-4;	;beilstein	2067481;	;formula	C20H22O9
chebi:25575				nonadienedioate		nonadienedioates		chebi:28965		
chebi:62970				arabinotetraose		alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-D-arabinofuranose	C20H34O17	546.47380	alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf	InChI=1S/C20H34O17/c21-1-5-9(22)14(27)18(35-5)32-3-7-11(24)16(29)20(37-7)33-4-8-12(25)15(28)19(36-8)31-2-6-10(23)13(26)17(30)34-6/h5-30H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17?,18+,19+,20+/m1/s1	OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	SSTRHYGKXBFFON-LCRPWJRZSA-N				pmid	12957891	18679678;	;formula	C20H34O17
chebi:124209				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	516.632	C30H36N4O4	InChI=1S/C30H36N4O4/c1-21-17-34(22(2)20-35)30(37)26-16-25(32-29(36)15-23-7-5-4-6-8-23)9-10-27(26)38-28(21)19-33(3)18-24-11-13-31-14-12-24/h4-14,16,21-22,28,35H,15,17-20H2,1-3H3,(H,32,36)/t21-,22+,28+/m1/s1	JUTKNILMLORGHM-WENCSYSZSA-N		chebi:22160		lincs	LSM-35651;	;formula	C30H36N4O4
chebi:102139				2-[(2R,3R,6S)-3-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		InChI=1S/C24H27N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-11,15,18-19,22,28H,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18-,19-,22+/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	UDMIDSQAUXVXMN-YHFKFMBFSA-N	453.489	C24H27N3O6				lincs	LSM-13498;	;formula	C24H27N3O6
chebi:59222				beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-D-Gal-p-(1->4)-beta-D-Glcp		WVUYXSSSMJZMFW-ZXGMIDBASA-N	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	1290.13880	GD1b carbohydrate moiety	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO	C48H79N3O37	beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc	InChI=1S/C48H79N3O37/c1-12(58)49-23-15(61)4-47(45(74)75,86-38(23)26(64)17(63)6-52)85-20(9-55)29(67)39-24(50-13(2)59)16(62)5-48(87-39,46(76)77)88-40-34(72)44(82-35-21(10-56)78-41(73)32(70)31(35)69)81-22(11-57)36(40)83-42-25(51-14(3)60)37(28(66)19(8-54)79-42)84-43-33(71)30(68)27(65)18(7-53)80-43/h15-44,52-57,61-73H,4-11H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)(H,74,75)(H,76,77)/t15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33+,34+,35+,36-,37+,38+,39+,40+,41+,42-,43-,44-,47+,48-/m0/s1	Galbeta1-3GalNAcbeta1-4(Neu5Acalpha2-8Neu5Acalpha2-3)GalbetaGlc	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucose	beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-DGlc				pmid	10949532;	;formula	C48H79N3O37
chebi:27748		chebi:25531	chebi:7560	chebi:61161		D-ribosylnicotinic acid		nicotinic acid riboside	InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/p+1/t7-,8-,9-,10-/m1/s1	256.23200	PUEDDPCUCPRQNY-ZYUZMQFOSA-O	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C(O)=O	C11H14NO6	3-carboxy-1-(D-ribofuranosyl)pyridinium	Nicotinate D-ribonucleoside		chebi:47896		beilstein	7043166;	;kegg	C05841;	;reaxys	7043166;	;formula	C11H14NO6
chebi:103524				4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	C30H47F3N4O6	InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)36(6)17-26-20(3)16-37(21(4)18-38)28(40)24-15-23(35-27(39)12-13-30(31,32)33)10-11-25(24)43-22(5)9-7-8-14-42-26/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H,34,41)(H,35,39)/t20-,21+,22+,26-/m0/s1	616.714	WCMOVSVGEGOMDB-BOCITWAFSA-N		chebi:24995		lincs	LSM-14868;	;formula	C30H47F3N4O6
chebi:3705				Cinegalline		430.495	InChI=1S/C23H30N2O6/c1-30-22-19(26)8-13(9-20(22)27)23(29)31-16-5-6-24-11-14-7-15(18(24)10-16)12-25-17(14)3-2-4-21(25)28/h8-9,14-18,26-27H,2-7,10-12H2,1H3/t14?,15?,16-,17+,18-/m0/s1	WCNNCIUCJFPASX-YOHUBWIESA-N	Cinegalline	COc1c(O)cc(cc1O)C(=O)O[C@H]1CCN2C[C@H]3C[C@@H](CN4[C@@H]3CCCC4=O)[C@@H]2C1	C23H30N2O6				cas	20772-38-7;	;kegg	C10762;	;knapsack	C00002217;	;formula	C23H30N2O6
chebi:78893				fatty acid anion 21:0		fatty acid anions 21:0	21:0 fatty acid anions	[O-]C([*])=O	21:0 fatty acid anion	325.54959	C21H41O2		chebi:57560	chebi:58953	chebi:82680		formula	C21H41O2
chebi:67644				(-)-medioresinol		InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21+/m0/s1	COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(O)c(OC)c1	C21H24O7	388.41110	VJOBNGRIBLNUKN-BMHXQBNDSA-N	4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenol		chebi:51681		pmid	21469695;	;formula	C21H24O7;	;reaxys	4569869
chebi:58280				IDP(3-)		425.16210	C10H11N4O11P2	5'-OO-[(phosphonatooxy)phosphinato]inosine	IDP trianion	JPXZQMKKFWMMGK-KQYNXXCUSA-K	IDP	O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O	inosine 5'-diphosphate(3-)	inosine 5'-diphosphate	InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1				beilstein	5786306;	;formula	C10H11N4O11P2
chebi:98619				LSM-9998		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C)[C@H](C)CO	PBZGESVUNIXUSB-GGUMNFRJSA-N	C25H32N2O4	424.534	InChI=1S/C25H32N2O4/c1-17-13-27(18(2)15-28)25(30)23-12-8-7-11-22(23)21-10-6-5-9-20(21)16-31-24(17)14-26(4)19(3)29/h5-12,17-18,24,28H,13-16H2,1-4H3/t17-,18-,24+/m1/s1				lincs	LSM-9998;	;formula	C25H32N2O4
chebi:82992				(3E)-dec-3-en-1-yl sulfate		WSBCIWCIAPMFLY-BQYQJAHWSA-M	CCCCCC\\C=C\\CCOS([O-])(=O)=O	(3E)-dec-3-en-1-yl sulfate	235.32100	C10H19O4S	InChI=1S/C10H20O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h7-8H,2-6,9-10H2,1H3,(H,11,12,13)/p-1/b8-7+		chebi:58958		pmid	18175994;	;formula	C10H19O4S;	;reaxys	5528854
chebi:99141				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=C(C=C6)OC7=CC=CC=C7	HZYAIKCNCGBDKG-AXMQAMFRSA-N	608.639	C35H32N2O8	InChI=1S/C35H32N2O8/c38-19-32-34-28(27-15-23(9-13-29(27)45-34)37-35(40)22-8-12-30-31(14-22)42-20-41-30)16-26(44-32)17-33(39)36-18-21-6-10-25(11-7-21)43-24-4-2-1-3-5-24/h1-15,26,28,32,34,38H,16-20H2,(H,36,39)(H,37,40)/t26-,28-,32-,34+/m1/s1		chebi:35618		lincs	LSM-10520;	;formula	C35H32N2O8
chebi:35093				p-Lactophenetide		InChI=1S/C11H15NO3/c1-3-15-10-6-4-9(5-7-10)12-11(14)8(2)13/h4-8,13H,3H2,1-2H3,(H,12,14)	GHZNWXGYWUBLLI-UHFFFAOYSA-N	209.242	4'-Ethoxylactanilide	C11H15NO3	Lactylphenetidin	p-Lactophenetide	CCOc1ccc(NC(=O)C(C)O)cc1		chebi:13248		cas	539-08-2;	;kegg	C14262;	;formula	C11H15NO3
chebi:37439		chebi:20091	chebi:29481		3-isopropenylpimeloyl-CoA		CC(=C)C(CCCC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C31H50N7O19P3S/c1-17(2)18(6-5-7-21(40)41)12-22(42)61-11-10-33-20(39)8-9-34-29(45)26(44)31(3,4)14-54-60(51,52)57-59(49,50)53-13-19-25(56-58(46,47)48)24(43)30(55-19)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,18-19,24-26,30,43-44H,1,5-14H2,2-4H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18?,19-,24-,25-,26+,30-/m1/s1	949.75000	C31H50N7O19P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	3-Isopropenylpimelyl-coenzyme A	IUBHAICAISWSAN-IHEBCORQSA-N	3-isopropenylpimeloyl-coenzyme A	3-Isopropenylpimelyl-CoA		chebi:17984		um-bbd_compid	c0686;	;kegg	C11936;	;formula	949.75000	C31H50N7O19P3S
chebi:11892				N-carbamoyl-beta-alaninate		3-[(aminocarbonyl)amino]propanoate	3-ureidopropionate	131.11006	3-ureidopropanoate	ureidopropanoate	3-(carbamoylamino)propanoate	ureidopropionate	NC(=O)NCCC([O-])=O	C4H7N2O3	JSJWCHRYRHKBBW-UHFFFAOYSA-M	InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)/p-1		chebi:35757		beilstein	3663255;	;gmelin	675229;	;formula	C4H7N2O3;	;reaxys	3663255
chebi:127537				LSM-39095		446.539	C27H30N2O4	InChI=1S/C27H30N2O4/c1-2-3-18-6-8-20(9-7-18)25-22(14-30)29(13-19-4-5-19)27(25)15-28(16-27)26(31)21-10-11-23-24(12-21)33-17-32-23/h2-3,6-12,19,22,25,30H,4-5,13-17H2,1H3/t22-,25+/m0/s1	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)C4=CC5=C(C=C4)OCO5)CC6CC6)CO	MKLNWWORQJMXBN-WIOPSUGQSA-N				lincs	LSM-39095;	;formula	C27H30N2O4
chebi:66607				lyratol C		270.36450	[H][C@@]1(CC[C@]2(C)[C@@H](O)[C@H](O)CC(=C)[C@@]2([H])C1)C(C)(O)CO	QLYUSONKBWKHRY-MKGDQNAVSA-N	C15H26O4	(1R,2R,4aR,6S,8aS)-6-[(2S)-1,2-dihydroxypropan-2-yl]-8a-methyl-4-methylidenedecahydronaphthalene-1,2-diol	InChI=1S/C15H26O4/c1-9-6-12(17)13(18)14(2)5-4-10(7-11(9)14)15(3,19)8-16/h10-13,16-19H,1,4-8H2,2-3H3/t10-,11+,12+,13-,14-,15?/m0/s1		chebi:15734	chebi:35681		reaxys	19683900;	;formula	C15H26O4;	;pmid	19336938
chebi:89956				PC(P-18:0/20:3(5Z,8Z,11Z))		GDXHWAGFLXXWJB-FJXNGXPBSA-N	(2-{[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h20,22,25,27,31,33,38,41,45H,6-19,21,23-24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b22-20-,27-25-,33-31-,41-38-/t45-/m1/s1	796.153	GPCho(18:0/20:3n9)	Phosphatidylcholine(18:0/20:3w9)	Phosphatidylcholine(18:0/20:3)	Phosphatidylcholine(38:3)	PC aa C38:3	Lecithin	1-(1-Enyl-stearoyl)-2-meadoyl-sn-glycero-3-phosphocholine	GPCho(18:0/20:3w9)	C46H86NO7P	C([C@@](CO/C=C\\CCCCCCCCCCCCCCCC)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(18:0/20:3)	PC(18:0/20:3n9)	Phosphatidylcholine(18:0/20:3n9)	PC(18:0/20:3w9)	GPCho(38:3)	PC(18:0/20:3)	PC(38:3)		chebi:36313		hmdb	HMDB11251;	;pmid	24023812;	;formula	C46H86NO7P
chebi:6679				Mancinellin		C36H52O8	NEZVVESVXBEHTR-YYHKZOSKSA-N	Mancinellin	612.795	InChI=1S/C36H52O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(38)43-34-21-24(3)35(41)25-20-23(2)29(39)36(25,42)31(40)33(22-37)30(44-33)27(35)28(34)32(34,4)5/h14-20,24-25,27-28,30-31,37,40-42H,6-13,21-22H2,1-5H3/b15-14+,17-16+,19-18+/t24-,25+,27-,28-,30+,31-,33+,34+,35+,36-/m1/s1	CCCCCCCCC\\C=C\\C=C\\C=C\\C(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)[C@H](O)[C@@]4(CO)O[C@H]4[C@H]3[C@@H]1C2(C)C				cas	57672-76-1;	;kegg	C09127;	;knapsack	C00003451;	;formula	C36H52O8
chebi:92855				N-(3-chloro-4-fluorophenyl)-6-[4-(diethylaminomethyl)-1-piperidinyl]-4-pyrimido[5,4-d]pyrimidinamine		C22H27ClFN7	JUGSLZCFNSTKBN-UHFFFAOYSA-N	InChI=1S/C22H27ClFN7/c1-3-30(4-2)13-15-7-9-31(10-8-15)22-25-12-19-20(29-22)21(27-14-26-19)28-16-5-6-18(24)17(23)11-16/h5-6,11-12,14-15H,3-4,7-10,13H2,1-2H3,(H,26,27,28)	CCN(CC)CC1CCN(CC1)C2=NC=C3C(=N2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl	443.949		chebi:23665		lincs	LSM-3083;	;formula	C22H27ClFN7
chebi:103658				1-[[(3S,9S,10R)-16-[[anilino(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		C33H49N5O6	InChI=1S/C33H49N5O6/c1-22(2)34-33(42)37(6)20-30-23(3)19-38(24(4)21-39)31(40)28-18-27(36-32(41)35-26-13-8-7-9-14-26)15-16-29(28)44-25(5)12-10-11-17-43-30/h7-9,13-16,18,22-25,30,39H,10-12,17,19-21H2,1-6H3,(H,34,42)(H2,35,36,41)/t23-,24+,25+,30-/m1/s1	YYAGCQUXHYGTOT-UBRKHCEVSA-N	611.773	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-15002;	;formula	C33H49N5O6
chebi:97223				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]pyrazine-2-carboxamide		C22H29N5O4	InChI=1S/C22H29N5O4/c1-14-10-25-15(2)13-31-19-9-16(26-21(28)18-11-23-7-8-24-18)5-6-17(19)22(29)27(3)12-20(14)30-4/h5-9,11,14-15,20,25H,10,12-13H2,1-4H3,(H,26,28)/t14-,15+,20+/m1/s1	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C	427.498	ORFROPTWDCALKP-SIFCLUCFSA-N		chebi:24995		lincs	LSM-8602;	;formula	C22H29N5O4
chebi:110219				N-[(1S,3S,4aS,9aR)-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		468.518	InChI=1S/C26H29FN2O5/c27-21-4-2-1-3-16(21)13-28-24(31)12-18-11-20-19-10-17(29-25(32)9-15-5-6-15)7-8-22(19)34-26(20)23(14-30)33-18/h1-4,7-8,10,15,18,20,23,26,30H,5-6,9,11-14H2,(H,28,31)(H,29,32)/t18-,20-,23-,26+/m0/s1	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=C5F	RQLOITHXBXVBKT-AHNRGXKQSA-N	C26H29FN2O5				lincs	LSM-21668;	;formula	C26H29FN2O5
chebi:68095				Chisomicine A		XVHXALVCAPLJJX-TXTGMHMPSA-N	550.63930	[H][C@]12CC[C@@]3(C)[C@@H](OC(=O)CC3=C1/C=C\\[C@@H](OC(=O)C(\\C)=C\\C)[C@]1(C)CC(=O)[C@@]2(C)[C@H]1CC(=O)OC)c1ccoc1	(1R,2S,5R,6R,12Z,14R,15R,18S)-6-(3-Furyl)-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,17-dioxo-7-oxatetracyclo[13.2.1.0(5,10)]octadeca-10,12-dien-14-yl (2E)-2-methyl-2-butenoate	InChI=1S/C32H38O8/c1-7-18(2)29(36)39-25-9-8-20-21(32(5)23(15-26(34)37-6)31(25,4)16-24(32)33)10-12-30(3)22(20)14-27(35)40-28(30)19-11-13-38-17-19/h7-9,11,13,17,21,23,25,28H,10,12,14-16H2,1-6H3/b9-8-,18-7+/t21-,23-,25+,28-,30+,31+,32+/m0/s1	C32H38O8				pmid	21428417;	;formula	C32H38O8
chebi:130869				(3-fluorophenyl)-[(8R,9R,10S)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		InChI=1S/C29H33FN2O3/c30-24-7-5-6-23(18-24)28(34)31-16-3-4-17-32-25(19-31)27(26(32)20-33)22-10-8-21(9-11-22)12-15-29(35)13-1-2-14-29/h5-11,18,25-27,33,35H,1-4,13-14,16-17,19-20H2/t25-,26+,27+/m0/s1	C29H33FN2O3	476.583	C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5=CC(=CC=C5)F)O	OEVUOILLXMHDGY-OYUWMTPXSA-N				lincs	LSM-42418;	;formula	C29H33FN2O3
chebi:77804				biochanin A 7-O-beta-D-glucoside(1-)		C22H21O10	7-(beta-D-glucopyranosyloxy)-3-(4-methoxyphenyl)-4-oxo-4H-chromen-5-olate	COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c2c1=O	biochanin A 7-O-beta-D-glucoside	445.39670	LFEUICHQZGNOHD-RECXWPGBSA-M	InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/p-1/t16-,19-,20+,21-,22-/m1/s1				formula	C22H21O10
chebi:17830		chebi:20765	chebi:12242		7,8-diaminononanoate		CC(N)C(N)CCCCCC([O-])=O	InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p-1	7,8-diaminononanoate	187.25944	C9H19N2O2	KCEGBPIYGIWCDH-UHFFFAOYSA-M		chebi:37022		kegg	C01037;	;formula	C9H19N2O2
chebi:117407				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C23H23F3N2O6	COC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F	MSQUSFAFSKSPPL-WELBPKCISA-N	InChI=1S/C23H23F3N2O6/c1-32-20(30)10-15-9-17-16-8-14(6-7-18(16)34-21(17)19(11-29)33-15)28-22(31)27-13-4-2-12(3-5-13)23(24,25)26/h2-8,15,17,19,21,29H,9-11H2,1H3,(H2,27,28,31)/t15-,17-,19-,21+/m1/s1	480.435				lincs	LSM-28856;	;formula	C23H23F3N2O6
chebi:68785				rotiorinol A		QXVIQXFZWZQGMX-CBNFSBMOSA-N	6-acetyl-3-(3,5-dimethyl-1E,3E-heptadienyl)-9R-hydroxy-8a(R)-methyl-7H-furo[2,3-g]-2-benzopyran-7-one	InChI=1S/C23H26O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19-20(15(4)24)22(26)28-23(19,5)21(25)18(16)12-27-17/h7-13,21,25H,6H2,1-5H3/b8-7+,14-9+/t13-,21+,23+/m0/s1	C23H26O5	382.44950	(9R,9aR)-3-acetyl-6-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-9-hydroxy-9a-methyl-9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one	CC[C@H](C)\\C=C(C)\\C=C\\C1=CC2=CC3=C(C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1		chebi:51867	chebi:37581		reaxys	15840535;	;formula	C23H26O5;	;pmid	16792406
chebi:61288				5-hydroxymethyl-2'-deoxyuridine		alpha-hydroxythymidine	HMdU	5-HMdU	1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-5-(2-hydroxymethyl)pyrimidine-2,4(1H,3H)-dione	2'-deoxy-5-(hydroxymethyl)uridine	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CO)c(=O)[nH]c1=O	IPAVKOYJGUMINP-XLPZGREQSA-N	258.22800	C10H14N2O6	InChI=1S/C10H14N2O6/c13-3-5-2-12(10(17)11-9(5)16)8-1-6(15)7(4-14)18-8/h2,6-8,13-15H,1,3-4H2,(H,11,16,17)/t6-,7+,8+/m0/s1	alpha-Hydroxy-thymidin		chebi:19255		cas	5116-24-5;	;reaxys	31615;	;formula	C10H14N2O6;	;pmid	8349138
chebi:88008				(7Z)-hexadecenoyl-CoA		[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCC/C=C\\CCCCCCCC)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h11-12,24-26,30-32,36,47-48H,4-10,13-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b12-11-/t26-,30-,31-,32+,36-/m1/s1	MJWMOLDKMBISOB-YDGGZUKGSA-N	(7Z)-hexadecenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(7Z)-hexadec-7-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C37H64N7O17P3S	1003.930	cis-hexadec-7-enoyl-CoA	cis-hexadec-7-enoyl-coenzyme A		chebi:24549		formula	C37H64N7O17P3S
chebi:76519				(Z)-tetradec-7-enoyl-[acyl-carrier protein]		CCCCCC\\C=C/CCCCCC(=O)S*	cis-tetradec-7-enoyl-[acyl-carrier protein]	(Z)-tetradec-7-enoyl-ACP	cis-tetradec-7-enoyl-ACP	C14H25OSR		chebi:16018		formula	C14H25OSR
chebi:123434				4-chlorobenzoic acid (5-methyl-2-pyridin-4-yl-4-thiazolyl) ester		InChI=1S/C16H11ClN2O2S/c1-10-14(19-15(22-10)11-6-8-18-9-7-11)21-16(20)12-2-4-13(17)5-3-12/h2-9H,1H3	CC1=C(N=C(S1)C2=CC=NC=C2)OC(=O)C3=CC=C(C=C3)Cl	330.790	PVTGOMVXNKUOMJ-UHFFFAOYSA-N	C16H11ClN2O2S		chebi:36054		lincs	LSM-34876;	;formula	C16H11ClN2O2S
chebi:62542				N-acetyl-alpha-D-muramoyl-L-alaninate		C14H23N2O9	N-Acetyl-D-muramoyl-L-alanine(1-)	363.34040	2-acetamido-3-O-[(2R)-1-{[(1S)-1-carboxylatoethyl]amino}-1-oxopropan-2-yl]-2-deoxy-alpha-D-glucopyranose	InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/p-1/t5-,6+,8+,9+,10+,11+,14-/m0/s1	ICMUIFDBEVJCQA-GFBFODDVSA-M	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C([O-])=O		chebi:83941		formula	C14H23N2O9
chebi:103156				2-[(3S,6aS,8S,10aS)-1-(3-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-pyrimidinylmethyl)acetamide		494.538	FPMJOPUHYZGMQU-JYAXBFRTSA-N	C22H27FN4O6S	C1C[C@H]2[C@@H](COC[C@H](CN2S(=O)(=O)C3=CC=CC(=C3)F)O)O[C@@H]1CC(=O)NCC4=NC=NC=C4	InChI=1S/C22H27FN4O6S/c23-15-2-1-3-19(8-15)34(30,31)27-11-17(28)12-32-13-21-20(27)5-4-18(33-21)9-22(29)25-10-16-6-7-24-14-26-16/h1-3,6-8,14,17-18,20-21,28H,4-5,9-13H2,(H,25,29)/t17-,18-,20-,21+/m0/s1		chebi:35358		lincs	LSM-14501;	;formula	C22H27FN4O6S
chebi:78089				hexatriacontatetraenoate		527.8842	[O-]C([*])=O	C36H63O2	hexatriacontatetraenoate		chebi:76567	chebi:58950		formula	C36H63O2
chebi:28152		chebi:20050	chebi:1528		3-hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid		C21H22O4	DFMCTODOEICLEB-ZRDIBKRKSA-N	338.39698	InChI=1S/C21H22O4/c1-14(2)9-11-16-17(12-10-15-7-5-4-6-8-15)20(21(23)24)18(22)13-19(16)25-3/h4-10,12-13,22H,11H2,1-3H3,(H,23,24)/b12-10+	COc1cc(O)c(C(O)=O)c(\\C=C\\c2ccccc2)c1CC=C(C)C	6-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-2-[(E)-2-phenylvinyl]benzoic acid	6-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-2-[(E)-2-phenylethenyl]benzoic acid	3-Hydroxy-5-methoxy-6-prenylstilbene-2-carboxylic acid				beilstein	6739908;	;cas	87402-83-3;	;kegg	C10264;	;knapsack	C00002885;	;formula	C21H22O4
chebi:123716				4-chloro-N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		596.180	GOBHPVUGCFRQAG-LLTQPOKBSA-N	C29H42ClN3O6S	InChI=1S/C29H42ClN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21+,22-,28+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-35158;	;formula	C29H42ClN3O6S
chebi:90187				LY 117018		S1C(=C(C2=C1C=C(O)C=C2)C(=O)C3=CC=C(OCCN4CCCC4)C=C3)C5=CC=C(O)C=C5	Lilly 117018	LY-117018	InChI=1S/C27H25NO4S/c29-20-7-3-19(4-8-20)27-25(23-12-9-21(30)17-24(23)33-27)26(31)18-5-10-22(11-6-18)32-16-15-28-13-1-2-14-28/h3-12,17,29-30H,1-2,13-16H2	C27H25NO4S	459.559	JLERVPBPJHKRBJ-UHFFFAOYSA-N	6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl 4-[2-(1-pyrrolidinyl)ethoxy] phenyl ketone	[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methanone		chebi:76224		cas	63676-25-5;	;pmid	6644235	10533160	9500493	3342088	6872943	10649447;	;formula	C27H25NO4S;	;reaxys	4239522
chebi:31808				Medermycin		C[C@H]1O[C@H](C[C@H]([C@@H]1O)N(C)C)c1ccc2C(=O)C3=C([C@@H](C)O[C@@H]4CC(=O)O[C@H]34)C(=O)c2c1O	InChI=1S/C24H27NO8/c1-9-17-19(24-15(31-9)8-16(26)33-24)22(29)12-6-5-11(21(28)18(12)23(17)30)14-7-13(25(3)4)20(27)10(2)32-14/h5-6,9-10,13-15,20,24,27-28H,7-8H2,1-4H3/t9-,10-,13-,14-,15-,20-,24+/m1/s1	C16H12O6	457.474	NYJGMJFBEVSQNN-CNRHASOASA-N	Medermycin		chebi:48129	chebi:25830		cas	60227-09-0;	;kegg	C12437;	;knapsack	C00018096;	;formula	C16H12O6
chebi:75226				sodium periodate		INaO4	Periodic acid, sodium salt	[Na+].[O-]I(=O)(=O)=O	sodium metaperiodate	JQWHASGSAFIOCM-UHFFFAOYSA-M	NaIO4	InChI=1S/HIO4.Na/c2-1(3,4)5;/h(H,2,3,4,5);/q;+1/p-1	213.89180	Sodium m-periodate	sodium periodate				wikipedia	Sodium_periodate;	;cas	7790-28-5;	;reaxys	11343357;	;formula	INaO4
chebi:125663				N-[(2-bromo-5-methoxyphenyl)methylideneamino]-N'-hydroxyheptanediamide		C15H20BrN3O4	386.241	InChI=1S/C15H20BrN3O4/c1-23-12-7-8-13(16)11(9-12)10-17-18-14(20)5-3-2-4-6-15(21)19-22/h7-10,22H,2-6H2,1H3,(H,18,20)(H,19,21)	QCPBJKRCLFMXLT-UHFFFAOYSA-N	COC1=CC(=C(C=C1)Br)C=NNC(=O)CCCCCC(=O)NO		chebi:51683		lincs	LSM-37226;	;formula	C15H20BrN3O4
chebi:38800				benzenedicarboxamide		benzenedicarboxamide	C8H8N2O2		chebi:35779		formula	C8H8N2O2
chebi:85948				alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-beta-D-GlcpNAc		VUGHKFPWQKVBPT-QVPNGJTFSA-N	L-fucosyl-(1->2)-6-O-sulfo-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	InChI=1S/C20H35NO18S/c1-5-10(24)13(27)15(29)19(35-5)39-17-14(28)11(25)8(4-34-40(31,32)33)37-20(17)38-16-7(3-22)36-18(30)9(12(16)26)21-6(2)23/h5,7-20,22,24-30H,3-4H2,1-2H3,(H,21,23)(H,31,32,33)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1	L-fucopyranosyl-(1->2)-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	Fuca1-2(6S)Galb1-4GlcNAcb	Fucalpha1-2(6S)Galbeta1-4GlcNAcbeta	609.55300	C20H35NO18S	alpha-L-Fuc-(1->2)-beta-D-Gal6S-(1->4)-betaD-GlcNAc	6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	Fucalpha1-2[6OSO3]Galbeta1-4GlcbetaNAc		chebi:65198		pmid	25568069;	;formula	C20H35NO18S
chebi:65318				cyanophycin macromolecule		L-arginyl-poly [L-aspartic acid]	poly (L-beta-aspartyl-L-arginine)	(C10H17N5O4)n	[L-Asp(4-L-Arg)]n	Cyanophycin		chebi:15841		wikipedia	Cyanophycin;	;kegg	C19709;	;pmid	20938772	21501699	20922380	21455592	22244982	19727702	22252992	21972133	20038708	22080348;	;formula	(C10H17N5O4)n;	;metacyc	Cyanophycin
chebi:127295				1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone		428.524	COC1=CC=CC(=C1)C2=CC3=C(C=C2)N[C@@H]([C@H]4[C@@H]3N(CC4)C(=O)CC5=CC=CC=C5)CO	InChI=1S/C27H28N2O3/c1-32-21-9-5-8-19(15-21)20-10-11-24-23(16-20)27-22(25(17-30)28-24)12-13-29(27)26(31)14-18-6-3-2-4-7-18/h2-11,15-16,22,25,27-28,30H,12-14,17H2,1H3/t22-,25+,27-/m0/s1	RDRBRKCLJGPFFZ-RWUBSVTLSA-N	C27H28N2O3				lincs	LSM-38855;	;formula	C27H28N2O3
chebi:106004				3,7-dimethyl-2-[4-(2-pyridinyl)-1-piperazinyl]quinoline		InChI=1S/C20H22N4/c1-15-6-7-17-14-16(2)20(22-18(17)13-15)24-11-9-23(10-12-24)19-5-3-4-8-21-19/h3-8,13-14H,9-12H2,1-2H3	318.416	C20H22N4	LYTRGAWLJLRTGI-UHFFFAOYSA-N	CC1=CC2=NC(=C(C=C2C=C1)C)N3CCN(CC3)C4=CC=CC=N4				lincs	LSM-17365;	;formula	C20H22N4
chebi:117200				3-[(4-bromophenyl)methoxy]-6-methyl-2-nitropyridine		InChI=1S/C13H11BrN2O3/c1-9-2-7-12(13(15-9)16(17)18)19-8-10-3-5-11(14)6-4-10/h2-7H,8H2,1H3	C13H11BrN2O3	CC1=NC(=C(C=C1)OCC2=CC=C(C=C2)Br)[N+](=O)[O-]	323.142	IFDGERBZNBLBRL-UHFFFAOYSA-N				lincs	LSM-28649;	;formula	C13H11BrN2O3
chebi:8878				robinin		7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranoside	InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1	PEFASEPMJYRQBW-HKWQTAEVSA-N	kaempherol-3-O-robinoside-7-O-rhamnoside	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	740.65930	C33H40O19				wikipedia	Robinin;	;kegg	C10178;	;formula	C33H40O19;	;lipid_maps_instance	LMPK12111685;	;cas	301-19-9;	;pmid	25969771	7669169	21232900	25443416;	;knapsack	C00005226;	;reaxys	77236
chebi:113483				(8R,9S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C23H41N5O3	OPQMCYKWZYLZJV-WOIUINJBSA-N	InChI=1S/C23H41N5O3/c1-18-13-27(19(2)16-29)23(30)10-7-11-28-21(12-24-25-28)17-31-22(18)15-26(3)14-20-8-5-4-6-9-20/h12,18-20,22,29H,4-11,13-17H2,1-3H3/t18-,19-,22-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3CCCCC3)[C@H](C)CO	435.604		chebi:24995		lincs	LSM-24890;	;formula	C23H41N5O3
chebi:102491				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3-oxanyl]-3-pyridinecarboxamide		397.468	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3	YSDDRAAKFDNITG-QLIIJSOBSA-N	C22H27N3O4	InChI=1S/C22H27N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-8,11,13,15,18-20,26H,9-10,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18-,19+,20-/m0/s1				lincs	LSM-13840;	;formula	C22H27N3O4
chebi:59505		chebi:58829		2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate(2-)		C6H9O6PS	2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate	InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/p-2	2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-1-yl phosphate	[H]C(OP([O-])([O-])=O)=C(O)C(=O)CCSC	YIEMFVNCENFBSD-UHFFFAOYSA-L	240.17100				formula	240.17100	C6H9O6PS
chebi:95483				3-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		C26H33N3O4S	InChI=1S/C26H33N3O4S/c1-18-14-29(19(2)17-30)34(31,32)26-10-9-23(22-6-4-5-21(11-22)13-27)12-24(26)33-25(18)16-28(3)15-20-7-8-20/h4-6,9-12,18-20,25,30H,7-8,14-17H2,1-3H3/t18-,19+,25-/m0/s1	483.625	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	PCKDIUISIKHUJW-CEYNDMKZSA-N		chebi:18379		lincs	LSM-6862;	;formula	C26H33N3O4S
chebi:132853		chebi:9953		acteoside		FBSKJMQYURKNSU-ZLSOWSIRSA-N	InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1	kusaginin	2-(3,4-dihydroxyphenyl)ethyl 3-O-(alpha-L-rhamnopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside	C29H36O15	[C@H]1([C@H]([C@@H](O[C@@H]([C@H]1OC(/C=C/C=2C=CC(=C(C2)O)O)=O)CO)OCCC=3C=C(C(=CC3)O)O)O)O[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C	2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside	verbascoside	624.588		chebi:36087		wikipedia	Verbascoside;	;kegg	C10501;	;hmdb	HMDB34843;	;formula	624.588	C29H36O15;	;cas	61276-17-3;	;reaxys	1278646;	;knapsack	C00002783;	;pmid	25900087	26700563	26990576	27326537	27223850	27125592	26981096	26453510	10432210	25628651	27096224	26427909	27191581	26856531	26827721	27428333	25900014
chebi:21299				L-gamma-carboxyglutamic acid		4-carboxyglutamic acid	L-gamma-carboxyglutamic acid	(S)-3-amino-1,1,3-propanetricarboxylic acid		chebi:23024	chebi:27093	chebi:83822		formula	
chebi:30240				fluorine(1+)		LMHDQOWNISVSPD-UHFFFAOYSA-N	F	InChI=1S/F/q+1	[F+]	Fluorine cation	fluorine(1+)	F(+)	18.99840		chebi:36895		cas	14701-13-4;	;gmelin	15174;	;formula	F
chebi:133393				Prostaglandin B(1)(1-)		C20H31O4	prostaglandin B1	PGB1	Prostaglandin B1	InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/p-1/b14-12+/t17-/m0/s1	335.459	YBHMPNRDOVPQIN-VSOYFRJCSA-M	C=1(C(CCC1/C=C/[C@H](CCCCC)O)=O)CCCCCCC([O-])=O		chebi:26335		formula	C20H31O4
chebi:103256				LSM-14600		PCOBEWZBZDTQSP-AZOUXBGGSA-N	InChI=1S/C26H35N5O5/c1-2-4-18-5-6-21-24-23(25(33)27-7-3-8-29-9-11-35-12-10-29)20(15-32)22(14-31(21)26(18)34)30(24)13-19-16-36-17-28-19/h2,4-6,16-17,20,22-24,32H,3,7-15H2,1H3,(H,27,33)/t20-,22-,23+,24+/m1/s1	497.588	CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3CC4=COC=N4)CN2C1=O)CO)C(=O)NCCCN5CCOCC5	C26H35N5O5		chebi:46770		lincs	LSM-14600;	;formula	C26H35N5O5
chebi:117613				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C23H39N3O6S	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CNC	485.639	GOTBAIXNEHVFNA-WYADAEROSA-N	InChI=1S/C23H39N3O6S/c1-16-14-26(17(2)15-27)23(28)20-12-19(25-33(5,29)30)9-10-21(20)32-18(3)8-6-7-11-31-22(16)13-24-4/h9-10,12,16-18,22,24-25,27H,6-8,11,13-15H2,1-5H3/t16-,17+,18-,22-/m1/s1		chebi:24995		lincs	LSM-29062;	;formula	C23H39N3O6S
chebi:67462				3-epi-caryoptin		492.55860	InChI=1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18-,19-,20+,21+,22+,23+,24+,25+,26-/m1/s1	QVORLEZTALRJNW-WBTQUOTHSA-N	C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CC[C@H](OC(C)=O)[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2C=CO[C@H]2O1	C26H36O9		chebi:133131	chebi:47622		cas	53060-58-5;	;pmid	21539300;	;formula	C26H36O9;	;reaxys	1444306
chebi:44951		chebi:36362	chebi:44950		dioxidophosphate(1-)		dioxidophosphate	InChI=1S/HO2P/c1-3-2/h(H,1,2)/p-1	O2P	[O-]P=O	62.97256	[PO2](-)	PO2(-)	phosphorus oxide anion	GQZXNSPRSGFJLY-UHFFFAOYSA-M	dioxidophosphate(1-)				cas	20499-58-5;	;drugbank	DB04053;	;pdbechem	PO2;	;formula	62.97256	O2P
chebi:72611				papulacandin A		C47H66O16	InChI=1S/C47H66O16/c1-5-7-8-9-10-11-17-22-37(52)58-28-36-40(54)41(55)42(56)46(60-36)62-43-35(26-48)63-47(39-31(27-59-47)24-32(49)25-34(39)51)45(57)44(43)61-38(53)23-18-13-16-21-33(50)30(4)20-15-12-14-19-29(3)6-2/h10-13,15-18,20,22-25,29,33,35-36,40-46,48-51,54-57H,5-9,14,19,21,26-28H2,1-4H3/b11-10+,15-12+,16-13+,22-17+,23-18+,30-20+/t29-,33-,35+,36+,40-,41-,42+,43+,44-,45+,46-,47-/m0/s1	CCCCC\\C=C\\C=C\\C(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@]3(OCc4cc(O)cc(O)c34)[C@H](O)[C@H]2OC(=O)\\C=C\\C=C\\C[C@H](O)C(\\C)=C\\C=C\\CC[C@@H](C)CC)[C@H](O)[C@@H](O)[C@H]1O	A-32283-A	(1S,3'R,4'R,5'R,6'R)-5'-({6-O-[(2E,4E)-deca-2,4-dienoyl]-beta-D-galactopyranosyl}oxy)-3',5,7-trihydroxy-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yl (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate	DPVWBQZOSHCQTG-NVTMJBNDSA-N	papulacandin-A	887.01730		chebi:72596		cas	61036-46-2;	;reaxys	6444369;	;formula	C47H66O16;	;pmid	20711516	7440418
chebi:102267				2-[(1R,3R,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		CSQKNNUUWCECGY-YTAKYCMFSA-N	InChI=1S/C26H32N4O5/c31-15-23-25-21(12-19(34-23)13-24(32)28-14-16-7-9-27-10-8-16)20-11-18(5-6-22(20)35-25)30-26(33)29-17-3-1-2-4-17/h5-11,17,19,21,23,25,31H,1-4,12-15H2,(H,28,32)(H2,29,30,33)/t19-,21-,23-,25+/m1/s1	480.557	C26H32N4O5	C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=NC=C5				lincs	LSM-13620;	;formula	C26H32N4O5
chebi:118230				N-[(2R,3S,6R)-6-(2-anilino-2-oxoethyl)-2-(hydroxymethyl)-3-oxanyl]cyclopropanecarboxamide		C18H24N2O4	332.395	InChI=1S/C18H24N2O4/c21-11-16-15(20-18(23)12-6-7-12)9-8-14(24-16)10-17(22)19-13-4-2-1-3-5-13/h1-5,12,14-16,21H,6-11H2,(H,19,22)(H,20,23)/t14-,15+,16+/m1/s1	SOYBDXBXTZOLGY-PMPSAXMXSA-N	C1C[C@@H]([C@@H](O[C@H]1CC(=O)NC2=CC=CC=C2)CO)NC(=O)C3CC3				lincs	LSM-29679;	;formula	C18H24N2O4
chebi:79917				17beta-Hydroxy-5alpha-androstan-3,6-dione		SOQWQZZNPGBTQR-YDOJUKJESA-N	C19H28O3	C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O	InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h12-15,17,22H,3-10H2,1-2H3/t12-,13-,14-,15+,17-,18+,19-/m0/s1	304.42380	6-Ketodihydrotestosterone				kegg	C15416;	;formula	C19H28O3
chebi:109360				N-[(2-chloro-6-phenoxyphenyl)methyl]benzenesulfonamide		373.855	C1=CC=C(C=C1)OC2=C(C(=CC=C2)Cl)CNS(=O)(=O)C3=CC=CC=C3	LHJRUEQDLZJWMQ-UHFFFAOYSA-N	C19H16ClNO3S	InChI=1S/C19H16ClNO3S/c20-18-12-7-13-19(24-15-8-3-1-4-9-15)17(18)14-21-25(22,23)16-10-5-2-6-11-16/h1-13,21H,14H2		chebi:35618		lincs	LSM-20758;	;formula	C19H16ClNO3S
chebi:132064				11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoate(1-)		C18H31O4	11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoate	InChI=1S/C18H32O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)/p-1/b12-10-/t15?,16-,18-/m0/s1	C(CCCCCCC/C=C\\C([C@H]1[C@H](CCCCC)O1)O)(=O)[O-]	311.437	(9Z)-11-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-9-enoate	UZCLYICSWADYGM-VHIAHCGJSA-M		chebi:131860	chebi:59835	chebi:57560	chebi:82680		pmid	20923767;	;formula	C18H31O4
chebi:75343				2-chloro-N-(2-nitrophenyl)-5-(1-piperidinylsulfonyl)benzamide		2-chloro-N-(2-nitrophenyl)-5-(piperidin-1-ylsulfonyl)benzamide	VKXLIGGJNVDIOK-UHFFFAOYSA-N	InChI=1S/C18H18ClN3O5S/c19-15-9-8-13(28(26,27)21-10-4-1-5-11-21)12-14(15)18(23)20-16-6-2-3-7-17(16)22(24)25/h2-3,6-9,12H,1,4-5,10-11H2,(H,20,23)	423.87100	C18H18ClN3O5S	[O-][N+](=O)c1ccccc1NC(=O)c1cc(ccc1Cl)S(=O)(=O)N1CCCCC1		chebi:35358	chebi:22702		formula	C18H18ClN3O5S
chebi:53356				poly[2,5-bis(cholestanoxy)-1,4-phenylenevinylene] macromolecule		poly(2,5-bis(cholestanoxy)-1,4-phenylene vinylene)	(C64H104O2)n	poly[2,5-bis(cholestanoxy)-1,4-phenylene vinylene]	poly[{2,5-bis[(3beta,5alpha)-cholestan-3-yloxy]-1,4-phenylene}ethene-1,2-diyl]	poly(BCHA-PPV)	poly[2,5-bis(cholestanoxy)-1,4-phenylenevinylene]	poly(2,5-bis(cholestanoxy)-1,4-phenylenevinylene)				formula	(C64H104O2)n
chebi:104920				7-[4-(4-acetamidophenyl)sulfonyl-1-piperazinyl]-1-ethyl-6-fluoro-4-oxo-3-quinolinecarboxylic acid		InChI=1S/C24H25FN4O6S/c1-3-27-14-19(24(32)33)23(31)18-12-20(25)22(13-21(18)27)28-8-10-29(11-9-28)36(34,35)17-6-4-16(5-7-17)26-15(2)30/h4-7,12-14H,3,8-11H2,1-2H3,(H,26,30)(H,32,33)	ONXIXHMYSNAGEX-UHFFFAOYSA-N	516.544	C24H25FN4O6S	CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)NC(=O)C)F)C(=O)O				lincs	LSM-16283;	;formula	C24H25FN4O6S
chebi:18395		chebi:11562	chebi:19546	chebi:4552		2-dehydropantolactone		2-Dehydropantoyl lactone	2-Dehydropantolactone	HRTOQFBQOFIFEE-UHFFFAOYSA-N	CC1(C)COC(=O)C1=O	128.12592	C6H8O3	InChI=1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3	Dihydro-4,4-dimethyl-2,3-Furandione	2-dehydropantolactone	4,4-dimethyl-4,5-dihydrofuran-2,3-dione				cas	13031-04-4;	;kegg	C01125;	;formula	C6H8O3
chebi:64861				1-acyl-2-octadecanoyl-sn-glycero-3-phosphate(2-)		1-acyl-2-stearoyl-sn-glycero-3-phosphate(2-)	C22H40O8PR	1-acyl-2-stearoyl-sn-glycero-3-phosphate	[H][C@@](COC([*])=O)(COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC	1-acyl-2-octadecanoyl-sn-glycero-3-phosphate		chebi:58608		formula	C22H40O8PR
chebi:114892				1-butyl-3-[2-(4-ethyl-1-piperazinyl)-4-methyl-6-quinolinyl]-1-methylthiourea		C22H33N5S	CCCCN(C)C(=S)NC1=CC2=C(C=C1)N=C(C=C2C)N3CCN(CC3)CC	399.598	InChI=1S/C22H33N5S/c1-5-7-10-25(4)22(28)23-18-8-9-20-19(16-18)17(3)15-21(24-20)27-13-11-26(6-2)12-14-27/h8-9,15-16H,5-7,10-14H2,1-4H3,(H,23,28)	VVSHUHWQCFJNOL-UHFFFAOYSA-N				lincs	LSM-26355;	;formula	C22H33N5S
chebi:87486				2-methoxy-4-nitrobenzenediazonium		InChI=1S/C7H6N3O3/c1-13-7-4-5(10(11)12)2-3-6(7)9-8/h2-4H,1H3/q+1	2-methoxy-4-nitrobenzene-1-diazonium	C7H6N3O3	180.14030	2-methoxy-4-nitrophenyldiazonium	COc1cc(ccc1[N+]#N)[N+]([O-])=O	QCONCWPZAHEPSP-UHFFFAOYSA-N				cas	27761-26-8;	;reaxys	1843247;	;formula	C7H6N3O3
chebi:32845				serinate		serinate	104.08468	MTCFGRXMJLQNBG-UHFFFAOYSA-M	2-amino-3-hydroxypropanoate	serine anion	InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1	C3H6NO3	NC(CO)C([O-])=O		chebi:33558		gmelin	324692;	;formula	C3H6NO3
chebi:8885				rocuronium bromide		1-Allyl-1-(3alpha,17beta-dihydroxy-2beta-morpholino-5alpha-androstan-16beta-yl)pyrrolidinium bromide, 17-acetate	[Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(CCCC3)CC=C)[C@@]1(C)C[C@@H]([C@@H](O)C2)N1CCOCC1	17beta-acetoxy-16beta-(1-allylpyrrolidinium-1-yl)-3alpha-hydroxy-2beta-(morpholin-4-yl)-5alphaandrostane	17beta-(acetyloxy)-3alpha-hydroxy-2beta-(morpholin-4-yl)-16beta-[1-(prop-2-en-1-yl)pyrrolidinium-1-yl]-5alpha-androstane	609.67800	rocuronium bromide	C32H53N2O4.Br	C32H53BrN2O4	OYTJKRAYGYRUJK-FMCCZJBLSA-M	InChI=1S/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1				wikipedia	Rocuronium_bromide;	;beilstein	7161858;	;kegg	D00765;	;formula	C32H53BrN2O4	C32H53N2O4.Br;	;drugbank	DB00728;	;cas	119302-91-9;	;patent	CN101687905;	;reaxys	7161858;	;pmid	21733065	8279688	16856542	15078379	21772683	22189343	16426875	22338473	21263302	17667569	23480130	21253831
chebi:32617				(+)-aplasmomycin		[Na+].[H][C@]12C[C@]([H])(OC(=O)[C@]3([H])O[B-]45O[C@@]([H])(C(=O)O[C@@]6([H])C[C@]([H])(O[C@@H]6C)\\C=C\\C[C@@H](O)C(C)(C)[C@]6([H])CC[C@@H](C)[C@]3(O6)O4)[C@@]3(O[C@@]([H])(CC[C@H]3C)C(C)(C)[C@H](O)C\\C=C\\1)O5)[C@@H](C)O2	798.69677	InChI=1S/C40H60BO14.Na/c1-21-15-17-31-37(5,6)29(42)13-9-11-26-20-28(24(4)47-26)49-36(45)34-40-22(2)16-18-32(51-40)38(7,8)30(43)14-10-12-25-19-27(23(3)46-25)48-35(44)33-39(21,50-31)54-41(52-33,53-34)55-40;/h9-12,21-34,42-43H,13-20H2,1-8H3;/q-1;+1/b11-9+,12-10+;/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,39+,40+,41?;/m1./s1	aplasmomycin	sodium [(1R,2R,5S,6R,8S,9E,12R,14S,17R,18R,19R,22S,23R,25S,26E,29R,31S,34R)-12,29-dihydroxy-1,2,18,19-tetra(hydroxy-kappaO)-6,13,13,17,23,30,30,34-octamethyl-4,7,21,24,35,37-hexaoxapentacyclo[29.3.1.1(5,8).1(14,18).1(22,25)]octatriaconta-9,26-diene-3,20-dionato(4-)]borate(1-)	C40H60BNaO14	GEIYDRPAWIMINR-ZDKANEFWSA-N		chebi:25105		beilstein	5801225;	;cas	61230-25-9;	;formula	C40H60BNaO14
chebi:88467				DG(16:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)		InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,39,42H,3-4,6,8-10,12,14-16,19,22-23,25,27-38H2,1-2H3/b7-5-,13-11-,18-17-,21-20-,26-24-/t39-/m0/s1	Diacylglycerol	DG(16:0/22:5)	Diglyceride	DG(16:0/22:5n3)	DAG(16:0/22:5n3)	DG(38:5)	Diacylglycerol(16:0/22:5n3)	VLJIZFHHJAQUNJ-ACPSSCCYSA-N	Diacylglycerol(16:0/22:5w3)	Diacylglycerol(38:5)	1-Palmitoyl-2-docosapentaenoyl-sn-glycerol	DAG(38:5)	DG(16:0/22:5w3)	(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate	642.993	DAG(16:0/22:5w3)	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	Diacylglycerol(16:0/22:5)	C41H70O5	DAG(16:0/22:5)		chebi:18035		hmdb	HMDB07120;	;pmid	20671299;	;formula	C41H70O5
chebi:3611				chlordiazepoxide		chlordiazepoxide	Libritabs	C16H14ClN3O	Helogaphen	chlordiazepoxidum	Risolid	CDP	299.75500	7-chloro-2-methylamino-5-phenyl-3H-1,4-benzodiazepin-4-oxide	Multum	CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N(=O)C1	7-chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-amine 4-oxide	ANTSCNMPPGJYLG-UHFFFAOYSA-N	Tropium	chlordiazepoxide base	InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)	Silibrin	methaminodiazepoxide	clopoxide				wikipedia	Chlordiazepoxide;	;beilstein	550356;	;kegg	D00267;	;hmdb	HMDB14618;	;formula	C16H14ClN3O;	;drugbank	DB00475;	;cas	58-25-3;	;patent	US3122474	US2893992	MY6500040;	;reaxys	550356;	;pmid	9632243	19643124	17049372
chebi:79241				bhas#42		WJTVYQIDWKKLFI-HDVHYMLASA-N	516.75070	InChI=1S/C29H56O7/c1-23(35-29-27(32)22-26(31)24(2)36-29)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-25(30)21-28(33)34/h23-27,29-32H,3-22H2,1-2H3,(H,33,34)/t23-,24+,25-,26-,27-,29-/m1/s1	C[C@H](CCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	C29H56O7		chebi:61355	chebi:25384		smid	bhas%2342%0D;	;pmid	22239548;	;formula	C29H56O7
chebi:61048				ganglioside GM1		monosialoganglioside GM1	GM1	C73H131N3O31	(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	Monosialosyl tetraglycosyl ceramide	Ganglioside GM1 (18:1/18:0)	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	alpha-Neup5Ac-(2->3)-[beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-N-stearoylsphingosine	Ganglioside GM1a	Ganglioside A2	QPJBWNIQKHGLAU-IQZHVAEDSA-N	alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-octadecanoylsphingosine	Ganglioside M1	Ganglioside GGtet1	ganglioside GM1	Ganglioside G4	alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-stearoylsphingosine	Sialosylganglio-N-tetraosylceramide	1546.82270	Ganglioside GM1	GM1 ganglioside	Ganglioside GI	InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69+,70-,71-,73-/m0/s1	G(M1) Ganglioside		chebi:18216	chebi:36543		wikipedia	GM1;	;hmdb	HMDB04856;	;formula	C73H131N3O31;	;cas	37758-47-7;	;pmid	24841627	8410057	27485170	19221437	27242221	8120143;	;reaxys	7196494
chebi:111120				N-[[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		KOPUKDVKYXJRIR-ZRIOWSNCSA-N	InChI=1S/C33H54N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24-,25+,30+/m1/s1	602.806	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3	C33H54N4O6		chebi:24995		lincs	LSM-22563;	;formula	C33H54N4O6
chebi:7628				norethisterone acetate		IMONTRJLAWHYGT-ZCPXKWAGSA-N	norethindrone acetate	norethindrone 17-acetate	17-alpha-ethynyl-19-nortestosterone acetate	17-alpha-ethinyl-19-nortestosterone acetate	CC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C	17-acetoxy-19-nor-17alpha-pregn-4-en-20-yn-3-one	17-alpha-ethinyl-19-nortestosterone-17-beta-acetate	17alpha-ethynyl-19-nortestosterone acetate	norethisterone acetate	19-norethynyltestosterone acetate	17alpha-ethynyl-17beta-acetoxy-19-norandrost-4-en-3-one	InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1	19-norethindrone acetate	17-acetoxy-19-nor-17-alpha-pregn-4-en-20-yn-3-one	17beta-hydroxy-19-nor-17alpha-pregn-4-en-20-yn-3-one acetate	C22H28O3	Norethindrone acetate	17-acetyloxy(17-alpha)-19-norpregn-4-estren-17-beta-ol-acetate-3-one	(17-alpha)-norethindrone acetate	17-hydroxy-19-nor-17alpha-pregn-4-en-20-yn-3-one acetate	17alpha-ethinyl-19-nortestosterone-17beta-acetate	17-alpha-ethynyl-17-hydroxyestr-4-en-3-one acetate	Aygestin	17alpha-ethinyl-19-nortestosterone 17beta-acetate	17-hydroxy-19-nor-17-alpha-pregn-4-en-20-yn-3-one acetate	(17alpha)-3-oxo-19-norpregn-4-en-20-yn-17-yl acetate	340.45590	Norlutate	17beta-acetoxy-19-nor-17alpha-pregn-4-en-20-yn-3-one	19-norethisterone acetate	17alpha-ethynyl-17-hydroxyestr-4-en-3-one acetate		chebi:47622	chebi:47909	chebi:73477		wikipedia	Norethisterone_acetate;	;kegg	C08152	D00953;	;formula	C22H28O3;	;cas	51-98-9;	;patent	US2964537;	;pmid	484634	22505834	19820247	22999413;	;reaxys	2064104
chebi:72217				phosphatidylserine O-42:5(1-)		C48H85NO9P	851.1636	PS O-42:5	phosphatidylserine(O-42:5)	PS(O-42:5)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C48H85NO9P
chebi:51633				indol-6-one		JBXRLVPILRXPNH-UHFFFAOYSA-N	6H-indol-6-one	C8H5NO	131.13144	InChI=1S/C8H5NO/c10-7-2-1-6-3-4-9-8(6)5-7/h1-5H	O=C1C=CC2=CC=NC2=C1		chebi:51623		formula	C8H5NO
chebi:133128				karetazan(1-)		C15H13ClNO3	290.722	N1(C(=CC(C(=C1C2=CC=C(C=C2)Cl)C(=O)[O-])=O)C)CC	GQFJDWYHPRLNHR-UHFFFAOYSA-M	2-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxylate	2-(4-chlorophenyl)-1-ethyl-1,4-dihydro-6-methyl-4-oxo-3-pyridinecarboxylate	2-(4-chlorophenyl)-1-ethyl-1,4-dihydro-6-methyl-4-oxonicotinate	InChI=1S/C15H14ClNO3/c1-3-17-9(2)8-12(18)13(15(19)20)14(17)10-4-6-11(16)7-5-10/h4-8H,3H2,1-2H3,(H,19,20)/p-1	1-ethyl-6-methyl-2-(4-chlorophenyl)-4-oxonicotinate		chebi:35757		formula	C15H13ClNO3
chebi:47318				6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime		C19H12Cl3N3OS	InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+	6-(4-CHLOROPHENYL)IMIDAZO[2,1-B][1,3]THIAZOLE-5-CARBALDEHYDE O-(3,4-DICHLOROBENZYL)OXIME	ZQWBOKJVVYNKTL-AUEPDCJTSA-N	436.74230	6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime	6-(4-Chlorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime	[H]\\C(=N/OC([H])([H])c1c([H])c([H])c(Cl)c(Cl)c1[H])c1c(nc2sc([H])c([H])n12)-c1c([H])c([H])c(Cl)c([H])c1[H]		chebi:22307	chebi:23697		cas	338404-52-7;	;pdbechem	CID;	;kegg	C15639;	;formula	C19H12Cl3N3OS
chebi:65183				beta-D-Galp6S-(1->4)-beta-D-GlcpNAc6S		C14H25NO17S2	UJOAXSJVYJPWAV-LODBTCKLSA-N	beta-D-Gal6S-(1->4)-beta-D-GlcNAc6S	6-O-sulfo-beta-D-galactosyl-(1->4)-6-O-sulfo-N-acetyl-beta-D-glucosamine	CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	6-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose	[6OSO3]Galbeta1-4[6OSO3]GlcNAcbeta	2-acetamido-2-deoxy-6-O-sulfo-4-O-(6-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranose	543.47500	InChI=1S/C14H25NO17S2/c1-4(16)15-7-9(18)12(6(30-13(7)21)3-29-34(25,26)27)32-14-11(20)10(19)8(17)5(31-14)2-28-33(22,23)24/h5-14,17-21H,2-3H2,1H3,(H,15,16)(H,22,23,24)(H,25,26,27)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1		chebi:37909		pmid	19443021;	;formula	C14H25NO17S2
chebi:104282				N-[(5R,6S,9R)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	ORSJUXOXPPDIAU-MRUHUIDDSA-N	448.557	InChI=1S/C23H36N4O5/c1-15-11-27(22(29)13-25(4)5)16(2)14-32-20-10-18(24-17(3)28)8-9-19(20)23(30)26(6)12-21(15)31-7/h8-10,15-16,21H,11-14H2,1-7H3,(H,24,28)/t15-,16+,21-/m0/s1	C23H36N4O5		chebi:24995		lincs	LSM-15647;	;formula	C23H36N4O5
chebi:74372				phosphatidylinositol 36:2(1-)		O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	PI 36:2	861.5492645	PI(36:2)	C45H82O13P	phosphatidylinositol(36:2)		chebi:57880		formula	C45H82O13P
chebi:30924		chebi:18711	chebi:10961	chebi:11018		L-tartrate(2-)		(2R,3R)-2,3-dihydroxybutanedioate	(+)-tartrate	L-threarate	FEWJPZIEWOKRBE-JCYAYHJZSA-L	(R,R)-Tartrate	(2R,3R)-2,3-dihydroxysuccinate	InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m1/s1	C4H4O6	(2R,3R)-tartrate	O[C@H]([C@@H](O)C([O-])=O)C([O-])=O	148.07096		chebi:15193		cas	87-69-4;	;beilstein	3906378;	;kegg	C00898;	;gmelin	305937;	;formula	C4H4O6
chebi:36487		chebi:19149	chebi:11319		13-(beta-D-glucosyloxy)docosanoate		13-beta-D-Glucosyloxydocosanoate	CCCCCCCCCC(CCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	517.71562	InChI=1S/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/p-1/t22?,23-,25-,26+,27-,28-/m1/s1	13-(beta-D-glucopyranosyloxy)docosanoate	MVSYTBQOJXSHFZ-SFOFOFCKSA-M	C28H53O8		chebi:35757		kegg	C04103;	;metacyc	CPD-803;	;formula	C28H53O8
chebi:117304				2-[(1R,3R,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		GOWTXMJXNJEOKH-DFICYWPVSA-N	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5	C27H40N4O5	500.631	InChI=1S/C27H40N4O5/c32-17-24-26-22(15-20(35-24)16-25(33)28-10-13-31-11-4-1-5-12-31)21-14-19(8-9-23(21)36-26)30-27(34)29-18-6-2-3-7-18/h8-9,14,18,20,22,24,26,32H,1-7,10-13,15-17H2,(H,28,33)(H2,29,30,34)/t20-,22-,24-,26+/m1/s1				lincs	LSM-28753;	;formula	C27H40N4O5
chebi:27266				valine		Hval	Valin	CC(C)C(N)C(O)=O	KZSNJWFQEVHDMF-UHFFFAOYSA-N	valina	117.14638	InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)	2-amino-3-methylbutanoic acid	C5H11NO2	DL-valine	valine		chebi:22918	chebi:33704		wikipedia	Valine;	;beilstein	506689;	;kegg	C16436;	;gmelin	49877;	;formula	C5H11NO2;	;cas	516-06-3;	;reaxys	506689;	;pmid	22770225	17190852
chebi:75935				(R)-2-hydroxylignocerate		(2R)-2-hydroxytetracosanoate	383.62820	(R)-2-hydroxytetracosanoate	C24H47O3	InChI=1S/C24H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25)24(26)27/h23,25H,2-22H2,1H3,(H,26,27)/p-1/t23-/m1/s1	(R)-2-OH-24:0	CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O	MSUOLNSQHLHDAS-HSZRJFAPSA-M		chebi:76177	chebi:58950		formula	C24H47O3
chebi:94408				(2R,3R,4S,5S,6S)-2-[[(3S,4R,6S,7R,8aS)-7-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol		C21H41N5O11	InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18?,19+,20?,21-/m1/s1	XZNUGFQTQHRASN-KPEIQDFRSA-N	539.578	CN[C@H]1[C@H](C2[C@H](C[C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O)N)N)N)OC1O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)N)O)O)O				lincs	LSM-5098;	;formula	C21H41N5O11
chebi:50208				leachianone G		(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one	InChI=1S/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3/t18-/m0/s1	C20H20O6	VBOYLFNGTSLAAZ-SFHVURJKSA-N	CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O	leachianone G	(-)-(2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-2-enyl)-2-(4-hydroxyphenyl)chroman-4-one	(-)-(2S)-2'-hydroxy-8-dimethylallylnaringenin	356.36920		chebi:38742		kegg	C18024;	;formula	C20H20O6;	;lipid_maps_instance	LMPK12140490;	;beilstein	8514668;	;reaxys	8514668;	;metacyc	CPD-9442
chebi:119207				LSM-30656		OXCUXFUTEKJJPF-SWYRRKHMSA-N	C30H40N4O4	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO	InChI=1S/C30H40N4O4/c1-19(2)31-30(37)32(5)16-26-20(3)15-34(21(4)17-35)29(36)28-27(23-12-8-7-11-22(23)18-38-26)24-13-9-10-14-25(24)33(28)6/h7-14,19-21,26,35H,15-18H2,1-6H3,(H,31,37)/t20-,21+,26+/m1/s1	520.664		chebi:46867		lincs	LSM-30656;	;formula	C30H40N4O4
chebi:59834				tetrayne		tetraynes		chebi:73474		
chebi:30555				germyl		(GeH3)(.)	WHYHZFHCWGGCOP-UHFFFAOYSA-N	75.63382	GeH3	germyl	[H][Ge]([H])[H]	InChI=1S/GeH3/h1H3	germyl radical	GeH3(.)				cas	13765-45-2;	;gmelin	586;	;formula	GeH3
chebi:133502				2-methoxyacetaminophen sulfate(1-)		4-acetamido-3-methoxyphenyl sulfate	NZKKXAGORRATJB-UHFFFAOYSA-M	InChI=1S/C9H11NO6S/c1-6(11)10-8-4-3-7(5-9(8)15-2)16-17(12,13)14/h3-5H,1-2H3,(H,10,11)(H,12,13,14)/p-1	260.245	C=1(OS([O-])(=O)=O)C=CC(=C(C1)OC)NC(C)=O	C9H10NO6S	2-methoxyacetaminophen sulfate anion		chebi:58958		formula	C9H10NO6S
chebi:123366				3-[(2,6-dichlorophenyl)methylthio]-4-methyl-5-thiophen-2-yl-1,2,4-triazole		InChI=1S/C14H11Cl2N3S2/c1-19-13(12-6-3-7-20-12)17-18-14(19)21-8-9-10(15)4-2-5-11(9)16/h2-7H,8H2,1H3	C14H11Cl2N3S2	CN1C(=NN=C1SCC2=C(C=CC=C2Cl)Cl)C3=CC=CS3	ARJLOLQLNXHOOC-UHFFFAOYSA-N	356.296		chebi:23697		lincs	LSM-34808;	;formula	C14H11Cl2N3S2
chebi:68954				klymollin D		C24H36O7	MRLKNBMAHKIZKS-PWLVGILOSA-N	CC(C)[C@H]1C[C@H](OC(C)=O)[C@@]2(CO2)[C@@H]2[C@H]3CC(=C)[C@@H](O)CC[C@@](C)(OC(C)=O)[C@H](O3)[C@H]12	436.53840	InChI=1S/C24H36O7/c1-12(2)16-10-19(29-14(4)25)24(11-28-24)21-18-9-13(3)17(27)7-8-23(6,31-15(5)26)22(30-18)20(16)21/h12,16-22,27H,3,7-11H2,1-2,4-6H3/t16-,17+,18-,19+,20-,21-,22-,23-,24+/m1/s1	rel-(1S,2S,4R,4aR,5R,6R,9S,12R,12aS)-9-hydroxy-6-methyl-10-methylidene-4-(propan-2-yl)dodecahydro-2H-spiro[5,12-epoxybenzo[10]annulene-1,2'-oxirane]-2,6-diyl diacetate		chebi:32955	chebi:47622		pmid	22004052;	;formula	C24H36O7;	;reaxys	22123639
chebi:53243				poly(vinyl chloride)		Chloroethylene polymer	Polyvinyl chloride	Chloroethene homopolymer	Chloroethylene homopolymerise	poly(1-chloroethylene)	Chlorethene homopolymer	Poly(vinyl chloride)	poly(vinylchloride)	PVC	(C2H3Cl)n	polyvinyl chloride				wikipedia	Polyvinyl_chloride;	;cas	9002-86-2;	;kegg	C19508;	;formula	(C2H3Cl)n;	;beilstein	8474467	8611128	8189791;	;patent	US2168808
chebi:106406				1-(3-fluorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		BDMDWUGESBMSSG-NXMSCROESA-N	CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C	InChI=1S/C27H35FN4O5/c1-6-25(33)32-14-17(2)24(36-5)15-31(4)26(34)22-11-10-21(13-23(22)37-16-18(32)3)30-27(35)29-20-9-7-8-19(28)12-20/h7-13,17-18,24H,6,14-16H2,1-5H3,(H2,29,30,35)/t17-,18+,24-/m1/s1	514.590	C27H35FN4O5		chebi:24995		lincs	LSM-17765;	;formula	C27H35FN4O5
chebi:108662				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C28H35Cl2N5O5S/c1-18-12-35(19(2)16-36)28(37)11-21-10-22(32-41(38,39)27-15-34(4)17-31-27)6-8-25(21)40-26(18)14-33(3)13-20-5-7-23(29)24(30)9-20/h5-10,15,17-19,26,32,36H,11-14,16H2,1-4H3/t18-,19+,26+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	C28H35Cl2N5O5S	VWQPHETXZDMYNJ-MVYHEMRASA-N	624.581		chebi:35358		lincs	LSM-20061;	;formula	C28H35Cl2N5O5S
chebi:31595				iron tricyanide		Fe(CN)3	133.89732	InChI=1S/3CN.Fe/c3*1-2;	iron(III) cyanide	PANJMBIFGCKWBY-UHFFFAOYSA-N	C3FeN3	Iron cyanide (Fe(CN)3)	N#C[Fe](C#N)C#N	iron tricyanide	Ferric cyanide	iron cyanide				cas	5683-74-9;	;kegg	C12217;	;gmelin	2037720;	;formula	C3FeN3
chebi:118015				N-[2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-2-(2-pyridinyl)acetamide		InChI=1S/C22H29N3O6S/c1-30-17-5-8-19(9-6-17)32(28,29)25-20-10-7-18(31-21(20)15-26)11-13-24-22(27)14-16-4-2-3-12-23-16/h2-6,8-9,12,18,20-21,25-26H,7,10-11,13-15H2,1H3,(H,24,27)/t18-,20-,21+/m0/s1	C22H29N3O6S	COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)CC3=CC=CC=N3	AOROBJTWHRZKJU-SESVDKBCSA-N	463.549				lincs	LSM-29464;	;formula	C22H29N3O6S
chebi:103213				3-chloro-N-[(2R,3R)-4-[(3-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		WFGAJOALFFTPKS-YVHKJVDXSA-N	C22H30Cl2N2O6S2	C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@H](CN(C)S(=O)(=O)C2=CC(=CC=C2)Cl)OC	553.522	InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-10-6-8-19(24)12-21)22(32-4)14-25(3)33(28,29)20-9-5-7-18(23)11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17-,22+/m1/s1		chebi:35358		lincs	LSM-14557;	;formula	C22H30Cl2N2O6S2
chebi:97833				(2R,3R,3aS,9bS)-7-[4-(dimethylcarbamoyl)phenyl]-3-(hydroxymethyl)-N-(2-methoxyethyl)-6-oxo-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		MMSAETDDPZXZRS-CJTFWIGWSA-N	InChI=1S/C27H36N4O5/c1-5-13-30-23-20(21(16-32)24(30)25(33)28-12-14-36-4)15-31-22(23)11-10-19(27(31)35)17-6-8-18(9-7-17)26(34)29(2)3/h6-11,20-21,23-24,32H,5,12-16H2,1-4H3,(H,28,33)/t20-,21-,23+,24-/m1/s1	496.600	CCCN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC=C(C=C4)C(=O)N(C)C)[C@H]([C@@H]1C(=O)NCCOC)CO	C27H36N4O5				lincs	LSM-9212;	;formula	C27H36N4O5
chebi:6794				metaraminol		alpha-(1-Aminoethyl)-3-hydroxybenzenemethanol	metaraminol	1-(m-Hydroxyphenyl)-2-amino-1-propanol	M-Hydroxy Norephedrine	metaraminolum	167.20506	C[C@H](N)[C@H](O)c1cccc(O)c1	L-Metaraminol	WXFIGDLSSYIKKV-RCOVLWMOSA-N	Hydroxynorephedrine	m-Hydroxypropadrine	Metaraminol	InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1	M-Hydroxyphenylpropanolamine	C9H13NO2	3-Hydroxyphenylisopropanolamine	(-)-Erythro-metaraminol	1-Metaraminol	3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol	2-Amino-1-(m-hydroxyphenyl)-1-propanol	alpha-(m-Hydroxyphenyl)-beta-aminopropanol		chebi:25990		wikipedia	Metaraminol;	;beilstein	3198820;	;lincs	LSM-6000;	;kegg	D08192	C07146;	;hmdb	HMDB14748;	;formula	C9H13NO2;	;drugbank	DB00610;	;cas	54-49-9;	;patent	US1951302	GB353361	GB396951	US1948162	CH162367	US1995709;	;reaxys	3198820;	;pmid	21629799	14163327
chebi:88218				FluoZin-3		N-[2-(2-{2-[bis(carboxymethyl)amino]-5-methoxyphenoxy}ethoxy)-4-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenyl]glycine	OC(=O)CNC1=C(OCCOC2=CC(OC)=CC=C2N(CC(=O)O)CC(=O)O)C=C(C=C1)C3=C4C=C(F)C(=O)C=C4OC5=CC(O)=C(F)C=C35	C34H28F2N2O12	UUAQRSIXJGAQGA-UHFFFAOYSA-N	694.590	InChI=1S/C34H28F2N2O12/c1-47-18-3-5-24(38(15-32(43)44)16-33(45)46)30(9-18)49-7-6-48-29-8-17(2-4-23(29)37-14-31(41)42)34-19-10-21(35)25(39)12-27(19)50-28-13-26(40)22(36)11-20(28)34/h2-5,8-13,37,39H,6-7,14-16H2,1H3,(H,41,42)(H,43,44)(H,45,46)		chebi:35618	chebi:27093	chebi:3992		pmid	26010609	25557293	22225878	26263185;	;formula	C34H28F2N2O12
chebi:58203				2-formylbenzoate		2-formylbenzoate(1-)	InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)/p-1	2-carboxylatobenzaldehyde	DYNFCHNNOHNJFG-UHFFFAOYSA-M	2-formylbenzoate	149.12350	2-formylbenzoate anion	C8H5O3	[O-]C(=O)c1ccccc1C=O		chebi:71944	chebi:22718		reaxys	3664008;	;formula	C8H5O3
chebi:17049		chebi:20998	chebi:12964	chebi:53054	chebi:4166	chebi:12189		6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol		D-Glucosaminylphosphatidylinositol	6-(alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol	[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)OC([*])=O	C17H28NO17PR2	549.37450		chebi:24275		kegg	C04248	G00144;	;formula	C17H28NO17PR2
chebi:64774				D-2-amino-Delta(2)-thiazoline-4-carboxylic acid		C4H6N2O2S	D-2-amino-2-thiazoline-4-carboxylic acid	(4S)-2-amino-Delta(2)-thiazoline-4-carboxylic acid	(4S)-2-amino-4-carboxythiazoline	NC1=N[C@H](CS1)C(O)=O	D-2-amino-delta(2)-thiazoline-4-carboxylic acid	InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)/t2-/m1/s1	(4S)-2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid	(4S)-2-amino-2-thiazoline-4-carboxylic acid	146.16800	VHPXSBIFWDAFMB-UWTATZPHSA-N	D-2-amino-4-carboxythiazoline	D-2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid		chebi:64777		reaxys	9758226;	;formula	C4H6N2O2S
chebi:9300				suberic acid		1,6-Hexanedicarboxylic acid	1,6-dicarboxyhexane	1,8-Octanedioic acid	Suberinsaeure	octanedioic acid	octane-1,8-dioic acid	Korksaeure	174.19436	hexamethylenedicarboxylic acid	TYFQFVWCELRYAO-UHFFFAOYSA-N	C8H14O4	Suberic acid	Cork acid	InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)	Octanedioic acid	OC(=O)CCCCCCC(O)=O	Oktandisaeure		chebi:28383		wikipedia	Suberic_acid;	;pdbechem	OCE;	;kegg	C08278;	;formula	C8H14O4;	;lipid_maps_instance	LMFA01170001;	;beilstein	1210161;	;metacyc	CPD0-1264;	;knapsack	C00001204;	;pmid	22770225;	;cas	505-48-6;	;hmdb	HMDB00893;	;reaxys	1210161
chebi:124393				1-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea		C28H35F3N4O4	InChI=1S/C28H35F3N4O4/c1-17-13-35(18(2)16-36)26(37)22-5-4-6-23(25(22)39-24(17)15-34(3)14-19-7-8-19)33-27(38)32-21-11-9-20(10-12-21)28(29,30)31/h4-6,9-12,17-19,24,36H,7-8,13-16H2,1-3H3,(H2,32,33,38)/t17-,18-,24-/m1/s1	548.598	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO	DGVXOYJWIGFWKL-QZTZHPFYSA-N				lincs	LSM-35835;	;formula	C28H35F3N4O4
chebi:17413		chebi:973	chebi:19419	chebi:11476		2-(hydroxymethyl)-4-oxobutanoic acid		2-(Hydroxymethyl)-4-oxobutanoate	2-(hydroxymethyl)-4-oxobutanoic acid	C5H8O4	OCC(CC=O)C(O)=O	InChI=1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)	2-Hydroxymethyl succinate semialdehyde	QZXWGGGNYORFOK-UHFFFAOYSA-N	132.11462	alpha-Hydroxymethyl succinate semialdehyde		chebi:35950	chebi:35969	chebi:73359		kegg	C04106;	;formula	C5H8O4
chebi:100460				LSM-11835		RTKWEIPARALZJI-NEKRIBJYSA-N	C25H37N5O5	InChI=1S/C25H37N5O5/c31-16-18-20-15-29-19(7-3-8-21(29)32)23(30(20)25(34)27-17-5-1-2-6-17)22(18)24(33)26-9-4-10-28-11-13-35-14-12-28/h3,7-8,17-18,20,22-23,31H,1-2,4-6,9-16H2,(H,26,33)(H,27,34)/t18-,20-,22+,23+/m0/s1	C1CCC(C1)NC(=O)N2[C@H]3CN4C(=O)C=CC=C4[C@@H]2[C@@H]([C@H]3CO)C(=O)NCCCN5CCOCC5	487.593		chebi:46770		lincs	LSM-11835;	;formula	C25H37N5O5
chebi:119652				N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridinecarboxamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@H]1CN(C)C(=O)C4=CC=CC=N4)[C@@H](C)CO	523.646	C28H33N3O5S	InChI=1S/C28H33N3O5S/c1-19-9-5-6-10-23(19)22-12-13-27-25(15-22)36-26(17-30(4)28(33)24-11-7-8-14-29-24)20(2)16-31(21(3)18-32)37(27,34)35/h5-15,20-21,26,32H,16-18H2,1-4H3/t20-,21-,26-/m0/s1	UWPUNYQEQGJQBN-WOVHNISZSA-N		chebi:25529		lincs	LSM-31098;	;formula	C28H33N3O5S
chebi:44605		chebi:44603	chebi:29116		8-oxoguanine		C5H3N5O2	UBKVUFQGVWHZIR-UHFFFAOYSA-N	165.10960	8-OXOGUANINE	2-amino-1H-purine-6,8-dione	InChI=1S/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12)	Nc1nc2=NC(=O)N=c2c(=O)[nH]1				cas	82014-86-6;	;pdbechem	OXG;	;reaxys	13603508;	;formula	C5H3N5O2	165.10960
chebi:26711				sodium cholate		sodium cholate	430.55323	InChI=1S/C24H40O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1	C24H39NaO5	cholic acid, monosodium salt	[Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O	NRHMKIHPTBHXPF-TUJRSCDTSA-M	sodium 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate				cas	361-09-1;	;beilstein	4289807;	;formula	C24H39NaO5
chebi:104180				1-(2,3-dimethyl-1-indolyl)-3-(3,5-dimethyl-1-pyrazolyl)-2-propanol		ZHZAKMREZSLKFF-UHFFFAOYSA-N	CC1=CC(=NN1CC(CN2C(=C(C3=CC=CC=C32)C)C)O)C	297.395	InChI=1S/C18H23N3O/c1-12-9-13(2)21(19-12)11-16(22)10-20-15(4)14(3)17-7-5-6-8-18(17)20/h5-9,16,22H,10-11H2,1-4H3	C18H23N3O				lincs	LSM-15544;	;formula	C18H23N3O
chebi:93296				(2R)-N-hydroxy-3-methyl-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butanamide		CC(C)[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)C1=CC=C(C=C1)C2=CC=CC=C2	C20H26N2O5S	406.498	InChI=1S/C20H26N2O5S/c1-14(2)19(20(23)21-24)22(27-15(3)4)28(25,26)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-15,19,24H,1-4H3,(H,21,23)/t19-/m1/s1	DGZZVIWCMGVHGV-LJQANCHMSA-N				lincs	LSM-3648;	;formula	C20H26N2O5S
chebi:128240				LSM-39795		InChI=1S/C28H27N3O3/c32-19-25-28(23-12-10-21(11-13-23)9-8-20-5-2-1-3-6-20)24-17-30(18-27(34)31(24)25)26(33)15-22-7-4-14-29-16-22/h1-14,16,24-25,28,32H,15,17-19H2/t24-,25+,28+/m1/s1	ZAAUORSXPDRDRM-QQNWGBJXSA-N	C28H27N3O3	C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)CC3=CN=CC=C3)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	453.533				lincs	LSM-39795;	;formula	C28H27N3O3
chebi:97199				2-[(2S,4aS,12aR)-5-methyl-6-oxo-8-(propan-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide		InChI=1S/C27H33FN4O5/c1-16(2)30-27(35)31-19-8-11-23-21(12-19)26(34)32(3)22-10-9-20(37-24(22)15-36-23)13-25(33)29-14-17-4-6-18(28)7-5-17/h4-8,11-12,16,20,22,24H,9-10,13-15H2,1-3H3,(H,29,33)(H2,30,31,35)/t20-,22-,24-/m0/s1	C27H33FN4O5	CC(C)NC(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@H](CC[C@H](O3)CC(=O)NCC4=CC=C(C=C4)F)N(C2=O)C	CMDXATVLXHEPLP-SSPYTLHUSA-N	512.574				lincs	LSM-8578;	;formula	C27H33FN4O5
chebi:53770				aceprometazine		1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethanone	CC(CN1c2ccccc2Sc2ccc(cc12)C(C)=O)N(C)C	aceprometazina	326.45600	InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3	aceprometazine	XLOQNFNTQIRSOX-UHFFFAOYSA-N	C19H22N2OS	aceprometazinum	10-(2-(Dimethylamino)propyl)phenothiazin-2-yl methyl ketone	Acepromethazine		chebi:51867	chebi:76224	chebi:32876		wikipedia	Aceprometazine;	;beilstein	38528;	;formula	C19H22N2OS;	;cas	13461-01-3;	;drugbank	DB01615;	;reaxys	38528
chebi:120933				5-amino-6-(3-indolylidenemethyl)-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one		351.427	NIAPOCSZAVCPJE-UHFFFAOYSA-N	CC(C)CC1=NN2C(=C(C(=O)N=C2S1)C=C3C=NC4=CC=CC=C43)N	C18H17N5OS	InChI=1S/C18H17N5OS/c1-10(2)7-15-22-23-16(19)13(17(24)21-18(23)25-15)8-11-9-20-14-6-4-3-5-12(11)14/h3-6,8-10H,7,19H2,1-2H3				lincs	LSM-32376;	;formula	C18H17N5OS
chebi:75065				1-acyl-2-arachidonoyl-sn-glycero-3-phosphoserine(1-)		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O	1-acyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoylphosphatidylserine(1-)	C27H42NO10PR	1-acyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-L-serine	1-acyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphoserine(1-)	1-acyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoylphosphatidylserine(1-)	1-acyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphoserine(1-)		chebi:57262		formula	C27H42NO10PR
chebi:4850				eschscholtzidine		C20H21NO4	COc1cc2C[C@@H]3N(C)[C@@H](Cc4cc5OCOc5cc34)c2cc1OC	YTZIQRTXKBDFKM-HOTGVXAUSA-N	InChI=1S/C20H21NO4/c1-21-15-5-12-7-19-20(25-10-24-19)9-14(12)16(21)4-11-6-17(22-2)18(23-3)8-13(11)15/h6-9,15-16H,4-5,10H2,1-3H3/t15-,16-/m0/s1	(5S,11S)-8,9-dimethoxy-14-methyl-5,6,11,12-tetrahydro-5,11-epiminobenzo[5',6']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole	(5S)-5,6,11,12-Tetrahydro-8,9-dimethoxy-14-methyl-benzo[5,6]cycloocta[1,2-f]-1,3-benzodioxol-5,11-imine	Eschscholtzidine	339.38500		chebi:32876		cas	6451-67-8;	;beilstein	6614737;	;kegg	C09426;	;knapsack	C00001855;	;formula	C20H21NO4
chebi:18404		chebi:887	chebi:43829	chebi:20127	chebi:11857		3-methylcatechol		3-methylcatechol	InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3	3-methylbenzene-1,2-diol	3-METHYLCATECHOL	PGSWEKYNAOWQDF-UHFFFAOYSA-N	C7H8O2	3-Methylcatechol	Cc1cccc(O)c1O	2,3-dihydroxytoluene	124.13722	2,3-Dihydroxytoluene				wikipedia	3-Methylcatechol;	;um-bbd_compid	c0125;	;pdbechem	MBD;	;kegg	C02923;	;formula	C7H8O2;	;cas	488-17-5;	;drugbank	DB03454;	;reaxys	774602;	;pmid	23250222	20582618	22854893;	;metacyc	CPD-111
chebi:111155				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylmethanesulfonamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	513.692	InChI=1S/C25H43N3O6S/c1-18-15-28(19(2)17-29)25(30)22-14-21(26(4)5)11-12-23(22)34-20(3)10-8-9-13-33-24(18)16-27(6)35(7,31)32/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19-,20-,24+/m0/s1	ORDOAKKGIRZCMJ-AZXNSQLWSA-N	C25H43N3O6S		chebi:24995		lincs	LSM-22598;	;formula	C25H43N3O6S
chebi:120030				4-[2-[[1-[(2-methylphenyl)methyl]-3-indolyl]sulfonyl]-1-oxoethyl]-1-piperazinecarboxylic acid ethyl ester		InChI=1S/C25H29N3O5S/c1-3-33-25(30)27-14-12-26(13-15-27)24(29)18-34(31,32)23-17-28(22-11-7-6-10-21(22)23)16-20-9-5-4-8-19(20)2/h4-11,17H,3,12-16,18H2,1-2H3	483.582	CCOC(=O)N1CCN(CC1)C(=O)CS(=O)(=O)C2=CN(C3=CC=CC=C32)CC4=CC=CC=C4C	C25H29N3O5S	WZWQLHZHDBNBMN-UHFFFAOYSA-N				lincs	LSM-31473;	;formula	C25H29N3O5S
chebi:62700				Ins-1-P-Cer(t20:0/26:0)		(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyicosyl 1D-myo-inositol hydrogen phosphate	IPC-2	MPWLRUHDXQRDFI-BBKCMACZSA-N	inositol-P-ceramide-B	IPC-B	966.35540	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC	InChI=1S/C52H104NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45(55)53-43(42-64-66(62,63)65-52-50(60)48(58)47(57)49(59)51(52)61)46(56)44(54)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h43-44,46-52,54,56-61H,3-42H2,1-2H3,(H,53,55)(H,62,63)/t43-,44?,46-,47-,48-,49+,50+,51+,52-/m0/s1	C52H104NO12P	(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyicosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate		chebi:60245		formula	C52H104NO12P
chebi:87615				(20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoic acid		38:5(w6)	AXFLUKXDXHPZBO-WMPRHZDHSA-N	554.92940	InChI=1S/C38H66O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38(39)40/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-37H2,1H3,(H,39,40)/b7-6-,10-9-,13-12-,16-15-,19-18-	C38H66O2	(20Z,23Z,26Z,29Z,32Z)-octatriaconta-20,23,26,29,32-pentaenoic acid	20Z,23Z,26Z,29Z,32Z-octatriacontapentaenoic acid	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCC(O)=O	38:5(20Z,23Z,26Z,29Z,32Z)		chebi:78939	chebi:36009		formula	C38H66O2;	;lipid_maps_instance	LMFA01030851
chebi:29171		chebi:15167	chebi:10673		tRNA(Arg)		arginine tRNA	tRNA(Arg)	C15H21N5O10PR(C5H8O6PR)n	transfer RNA-Arg		chebi:17843		kegg	C01636;	;formula	C15H21N5O10PR(C5H8O6PR)n
chebi:34191				2',5'-Dichloro-2-biphenylol		2',5'-Dichloro-2-biphenylol	InChI=1S/C12H8Cl2O/c13-8-5-6-11(14)10(7-8)9-3-1-2-4-12(9)15/h1-7,15H	C12H8Cl2O	LKDWVOYFEVHMEJ-UHFFFAOYSA-N	Oc1ccccc1-c1cc(Cl)ccc1Cl	2',5'-Dichloro-2-hydroxybiphenyl	239.098		chebi:23697		cas	53905-30-9;	;kegg	C14736;	;formula	C12H8Cl2O
chebi:104053				N,N-diethyl-2-(4-methyl-1-piperazinyl)-4-quinazolinamine		CCN(CC)C1=NC(=NC2=CC=CC=C21)N3CCN(CC3)C	InChI=1S/C17H25N5/c1-4-21(5-2)16-14-8-6-7-9-15(14)18-17(19-16)22-12-10-20(3)11-13-22/h6-9H,4-5,10-13H2,1-3H3	C17H25N5	299.415	OQJDEQRNNWINFZ-UHFFFAOYSA-N				lincs	LSM-15411;	;formula	C17H25N5
chebi:118249				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(phenylmethyl)-1-triazolyl]ethyl]-3-oxanyl]-2-pyridinecarboxamide		C1C[C@@H]([C@H](O[C@H]1CCN2C=C(N=N2)CC3=CC=CC=C3)CO)NC(=O)C4=CC=CC=N4	InChI=1S/C23H27N5O3/c29-16-22-20(25-23(30)21-8-4-5-12-24-21)10-9-19(31-22)11-13-28-15-18(26-27-28)14-17-6-2-1-3-7-17/h1-8,12,15,19-20,22,29H,9-11,13-14,16H2,(H,25,30)/t19-,20+,22-/m1/s1	421.493	C23H27N5O3	GMABBLNRVHCWFG-RZUBCFFCSA-N				lincs	LSM-29698;	;formula	C23H27N5O3
chebi:30462				orthotellurate(6-)		O6Te	hexaoxotellurate(VI)	[TeO6](6-)	InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-6	hexaoxotellurate(6-)	FXADMRZICBQPQY-UHFFFAOYSA-H	orthotellurate	hexaoxidotellurate(6-)	[O-][Te]([O-])([O-])([O-])([O-])[O-]	223.59640	TeO6(6-)				gmelin	260417;	;formula	O6Te
chebi:75049				cerberin		(3beta,5beta)-3-[(2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxycard-20(22)-enolide	UYQMTWMXBKEHJQ-IVHDSYOHSA-N	InChI=1S/C32H48O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h14,17,20-24,26-29,35-36H,6-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,24+,26-,27+,28-,29-,30-,31+,32-/m0/s1	2'-Acetylneriifolin	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC(C)=O	3beta-O-(L-2'-O-acetylthevetosyl)-14beta-hydroxy-5beta-card-20(22)-enolide	576.71810	C32H48O9		chebi:47622	chebi:38092		wikipedia	Cerberin;	;kegg	C19984;	;formula	C32H48O9;	;cas	25633-33-4;	;pmid	14202490	4434780	15507323	14759549	15305009;	;reaxys	101650
chebi:113695				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide		C31H37N3O8S	InChI=1S/C31H37N3O8S/c1-20-15-34(21(2)18-35)31(36)25-6-5-7-26(32-43(37,38)24-11-9-23(39-4)10-12-24)30(25)42-29(20)17-33(3)16-22-8-13-27-28(14-22)41-19-40-27/h5-14,20-21,29,32,35H,15-19H2,1-4H3/t20-,21-,29+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	611.708	AELUQFUEWCFKFM-LRZFZUCMSA-N		chebi:35358		lincs	LSM-25127;	;formula	C31H37N3O8S
chebi:32057				proglumetacin dimaleate		C46H58ClN5O8.2C4H4O4	1076.57900	OC(=O)\\C=C/C(O)=O.OC(=O)\\C=C/C(O)=O.CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1	Miridacin	C54H66ClN5O16	Proglumetacin maleate	InChI=1S/C46H58ClN5O8.2C4H4O4/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)59-29-10-23-49-24-26-50(27-25-49)28-30-60-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35;2*5-3(6)1-2-4(7)8/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-	MKFWBVKQDGNXDW-SPIKMXEPSA-N	3-[4-(2-{2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetoxy}ethyl)piperazin-1-yl]propyl N(2)-benzoyl-N,N-dipropyl-alpha-glutaminate di[(2Z)-but-2-enedioate]				cas	59209-40-4;	;kegg	D01765;	;pmid	2826180	1512761	3573082	3102823	3663267	3098653	3758875	3490420;	;formula	C46H58ClN5O8.2C4H4O4	C54H66ClN5O16;	;reaxys	15391370
chebi:53585				poly(N,N-dimethylacrylamide) macromolecule		poly(N,N-dimethylacrylamide)	poly(N,N-dimethyl acrylamide)	PDMAM	poly[1-(dimethylcarbamoyl)ethylene]	(C5H9NO)n				beilstein	10242451	8473530;	;formula	(C5H9NO)n
chebi:15951		chebi:20111	chebi:1583	chebi:11850		3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one		VSDWHZGJGWMIRN-UHFFFAOYSA-N	InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3	3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one	C11H14O4	210.22646	CC(C)CC(=O)c1c(O)cc(O)cc1O	3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one		chebi:22951		kegg	C07350;	;formula	C11H14O4
chebi:53234				poly(N-isopropylacrylamide) macromolecule		poly(N-isopropylacrylamide)	(C6H11NO)n	poly(N-isopropyl-acrylamide)	N-(1-Methylethyl)-2-propenamide homopolymer	poly(NIPAM)	PNIPAAm	PNIPAM	Poly-N-isopropylacrylamide	poly[1-(isopropylcarbamoyl)ethylene]		chebi:51135		beilstein	9474660	8186746;	;cas	25189-55-3;	;formula	(C6H11NO)n
chebi:129158				LSM-40709		C[C@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)10-9-16-6-8-19(28-4)20(30-16)13-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16-,19-,20-/m0/s1	415.484	QGQQBUILFZGYME-QHERXFFYSA-N	C22H29N3O5		chebi:24995		lincs	LSM-40709;	;formula	C22H29N3O5
chebi:36530				cedrane		206.36694	cedrane	(1S,2R,5S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.0(1,5)]undecane	alpha-cedrane	[3R-(3alpha,3abeta,6alpha,7beta,8aalpha)]-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene	[H][C@@]12CC[C@@H](C)[C@@]11CC[C@@H](C)[C@H](C1)C2(C)C	JJTQQGNEXQKQRF-BIGJJFBESA-N	C15H26	InChI=1S/C15H26/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h10-13H,5-9H2,1-4H3/t10-,11-,12+,13+,15+/m1/s1				cas	13567-54-9;	;beilstein	3194876;	;formula	C15H26
chebi:16118		chebi:41098	chebi:22753	chebi:3066	chebi:13893		berberine		9,10-dimethoxy-2,3-(methylenedioxy)-7,8,13,13a-tetradehydroberbinium	336.36126	Berberin	C20H18NO4	InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1	YBHILYKTIRIUTE-UHFFFAOYSA-N	BERBERINE	9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium	7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-[methylenebis(oxy)]berbinium	COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC	Berberine	Umbellatine				wikipedia	Berberine;	;beilstein	3570374;	;lincs	LSM-6553;	;kegg	C00757;	;hmdb	HMDB03409;	;formula	C20H18NO4;	;cas	2086-83-1;	;drugbank	DB04115;	;pmid	12232209	12468268	8730735	21420512	12428952	19336898	17089049	20471843	17295371	16448624	15531889	19704371	23231038	21500372	20847417	19652370	19014947	18537696	19640223;	;knapsack	C00001819;	;pdbechem	BER
chebi:72953				decylplastoquinone		5-decyl-2,3-dimethylbenzoquinone	CCCCCCCCCCC1=CC(=O)C(C)=C(C)C1=O	5-decyl-2,3-dimethyl-1,4-benzoquinone	5-decyl-2,3-dimethylcyclohexa-2,5-diene-1,4-dione	InChI=1S/C18H28O2/c1-4-5-6-7-8-9-10-11-12-16-13-17(19)14(2)15(3)18(16)20/h13H,4-12H2,1-3H3	5-decyl-2,3-dimethyl-p-benzoquinone	APNQQQRDLMWNLM-UHFFFAOYSA-N	276.41370	decylplastoquinone	C18H28O2		chebi:132124		cas	112055-76-2;	;kegg	C02061;	;pmid	16987315;	;formula	C18H28O2
chebi:96647				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-thiophenesulfonamide		439.552	C[C@H]1CN(C(=O)C2=C(N=CC=C2)O[C@H]1CN(C)S(=O)(=O)C3=CC=CS3)[C@H](C)CO	InChI=1S/C19H25N3O5S2/c1-13-10-22(14(2)12-23)19(24)15-6-4-8-20-18(15)27-16(13)11-21(3)29(25,26)17-7-5-9-28-17/h4-9,13-14,16,23H,10-12H2,1-3H3/t13-,14+,16-/m0/s1	C19H25N3O5S2	FCRAAGKQWSLNPW-LZWOXQAQSA-N		chebi:35618		lincs	LSM-8026;	;formula	C19H25N3O5S2
chebi:58453		chebi:59551		5-amino-6-(5-phospho-D-ribosylamino)uracil(2-)		5-amino-6-(5-phospho-D-ribosylamino)uracil	N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-5-O-phosphonato-beta-D-ribofuranosylamine	Nc1c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]c1=O	LZEXYCAGPMYXLX-UMMCILCDSA-L	InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/p-2/t2-,4-,5-,8-/m1/s1	C9H13N4O9P	352.19470	5-amino-6-(5-phosphoribosylamino)uracil dianion	N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-beta-D-ribofuranosylamine 5-phosphate				formula	352.19470	C9H13N4O9P
chebi:35290		chebi:34045	chebi:32498		1,2-dichlorobenzene		1,2-dichlorbenzene	ortho-dichlorobenzene	orthodichlorobenzol	o-Dichlorobenzene	o-dichlorobenzol	ODCB	o-dichlorbenzene	InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H	Clc1ccccc1Cl	147.00136	1,2-dichlorobenzene	o-dichlorbenzol	C6H4Cl2	RFFLAFLAYFXFSW-UHFFFAOYSA-N	1,2-Dichlorobenzene	ODB	2-dichlorobenzene		chebi:23697		wikipedia	1\,2-Dichlorobenzene;	;beilstein	606078;	;pdbechem	YAN;	;kegg	C14328;	;formula	147.00136	C6H4Cl2;	;gmelin	82493;	;cas	95-50-1;	;reaxys	606078;	;pmid	22165224	14168435	15792297	10048141	10698672;	;metacyc	O-DICHLOROBENZENE
chebi:92755				N-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(2-fluorophenyl)-4-oxo-2-quinazolinyl]thio]acetamide		445.511	C1CC2=C(C1)C=C(C=C2)NC(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5F	InChI=1S/C25H20FN3O2S/c26-20-9-2-4-11-22(20)29-24(31)19-8-1-3-10-21(19)28-25(29)32-15-23(30)27-18-13-12-16-6-5-7-17(16)14-18/h1-4,8-14H,5-7,15H2,(H,27,30)	C25H20FN3O2S	RHPQXKACBFKHMZ-UHFFFAOYSA-N				lincs	LSM-2951;	;formula	C25H20FN3O2S
chebi:38862				4-(methylsulfanyl)phenol		InChI=1S/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3	4-(methylsulfanyl)phenol	p-(Methylthio)phenol	140.20382	p-Hydroxyphenyl methyl sulfide	4-Methylmercaptophenol	4-Hydroxyphenyl methyl sulfide	C7H8OS	CSc1ccc(O)cc1	QASBCTGZKABPKX-UHFFFAOYSA-N	p-Hydroxythioanisole	4-(Methylthio)phenol		chebi:35683		beilstein	2041507;	;cas	1073-72-9;	;formula	C7H8OS
chebi:6600				Lycoricidine		291.257	YYDLFVZOIDOGSO-KKBFJBPOSA-N	InChI=1S/C14H13NO6/c16-8-1-6-5-2-9-10(21-4-20-9)3-7(5)14(19)15-11(6)13(18)12(8)17/h1-3,8,11-13,16-18H,4H2,(H,15,19)/t8-,11+,12+,13-/m0/s1	O[C@H]1C=C2[C@@H](NC(=O)c3cc4OCOc4cc23)[C@H](O)[C@@H]1O	C14H13NO6	Lycoricidine				cas	19622-83-4;	;kegg	C08531;	;knapsack	C00001575;	;formula	C14H13NO6
chebi:68803				mollicellin E		2-chloro-3,9-dihydroxy-8-methoxy-1,6-dimethyl-7-(3-methylbut-2-enoyl)-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-4-carbaldehyde	JTGLZOMMRQOKBM-UHFFFAOYSA-N	446.83400	InChI=1S/C22H19ClO8/c1-8(2)6-12(25)13-10(4)18-21(17(27)20(13)29-5)31-22(28)14-9(3)15(23)16(26)11(7-24)19(14)30-18/h6-7,26-27H,1-5H3	C22H19ClO8	COc1c(O)c2OC(=O)c3c(C)c(Cl)c(O)c(C=O)c3Oc2c(C)c1C(=O)C=C(C)C		chebi:76224	chebi:35618	chebi:75939	chebi:17478	chebi:51689		chemspider	45523;	;formula	C22H19ClO8;	;cas	68455-10-7;	;hmdb	HMDB33342;	;reaxys	19895971;	;pmid	19663417
chebi:109234				LSM-20631		361.457	QSPUODWHQMJTCS-QBKPQXPVSA-N	InChI=1S/C19H23NO4S/c1-12(2)6-8-23-18(22)15-14-5-7-19(24-14)11-20(17(21)16(15)19)10-13-4-3-9-25-13/h3-5,7,9,12,14-16H,6,8,10-11H2,1-2H3/t14-,15?,16+,19-/m1/s1	CC(C)CCOC(=O)C1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CC4=CC=CS4)O2	C19H23NO4S				lincs	LSM-20631;	;formula	C19H23NO4S
chebi:78423				(R)-11-hydroxylaurate(1-)		C12H23O3	(R)-11-hydroxydodecanoate(1-)	(11R)-hydroxydodecanoate(1-)	InChI=1S/C12H24O3/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1/t11-/m1/s1	(11R)-11-hydroxydodecanoate	(11R)-hydroxydodecanoate	KQGAHNAFXMVSGY-LLVKDONJSA-M	C[C@@H](O)CCCCCCCCCC([O-])=O	(11R)-OH-C12:0(1-)	215.30980		chebi:76628		formula	C12H23O3
chebi:86973				propyl decanoate		InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h3-12H2,1-2H3	propyl decanoate	n-Propyl decanoate	C13H26O2	214.34430	decanoic acid propyl ester	OVFMRFMJVFDSAA-UHFFFAOYSA-N	CCCCCCCCCC(=O)OCCC	Propyl caprate		chebi:87658		hmdb	HMDB59900;	;formula	C13H26O2;	;cas	30673-60-0;	;reaxys	1767768;	;ymdb	YMDB01364;	;pmid	2687322
chebi:118062				2-[(2R,3S,6R)-3-[[(cyclohexylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(phenylmethyl)acetamide		C1CCC(CC1)NC(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC=CC=C3	HHODKCKBDGVCKH-UFYCRDLUSA-N	401.500	InChI=1S/C22H31N3O4/c26-15-20-19(25-22(28)24-17-9-5-2-6-10-17)12-11-18(29-20)13-21(27)23-14-16-7-3-1-4-8-16/h1,3-4,7-8,11-12,17-20,26H,2,5-6,9-10,13-15H2,(H,23,27)(H2,24,25,28)/t18-,19-,20-/m0/s1	C22H31N3O4				lincs	LSM-29511;	;formula	C22H31N3O4
chebi:36134				glutaconate(2-)		C5H4O4	XVOUMQNXTGKGMA-UHFFFAOYSA-L	[H]C(CC([O-])=O)=CC([O-])=O	128.08286	pent-2-enedioate	InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/p-2		chebi:36133		formula	C5H4O4
chebi:28689		chebi:40738	chebi:20246	chebi:11911	chebi:86953	chebi:1723		dehydroepiandrosterone		DHA	DHEA	[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]	Dehydroisoandrosterone	InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1	FMGSKLZLMKYGDP-USOAJAOKSA-N	288.42440	Prasterone	3beta-hydroxyandrost-5-en-17-one	Dehydroepiandrosterone	3-BETA-HYDROXY-5-ANDROSTEN-17-ONE	3beta-Hydroxyandrost-5-en-17-one	C19H28O2		chebi:36836	chebi:19168		wikipedia	Dehydroepiandrosterone;	;cas	53-43-0;	;pdbechem	AND;	;kegg	C01227	D08409;	;hmdb	HMDB00077;	;formula	C19H28O2;	;lipid_maps_instance	LMST02020021;	;metacyc	3-BETA-HYDROXYANDROST-5-EN-17-ONE;	;drugbank	DB01708;	;reaxys	2058110;	;pmid	18634257	24256992	14662261	24424045
chebi:34769				Furfural diethyl acetal		C9H14O3	CCOC(OCC)c1ccco1	170.206	SEILDMUKBMYIEZ-UHFFFAOYSA-N	InChI=1S/C9H14O3/c1-3-10-9(11-4-2)8-6-5-7-12-8/h5-7,9H,3-4H2,1-2H3	Furfural diethyl acetal				cas	13529-27-6;	;kegg	C14280;	;formula	C9H14O3
chebi:114828				3-(2-pyrimidinylthio)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione		C15H10F3N3O2S	InChI=1S/C15H10F3N3O2S/c16-15(17,18)9-4-1-2-5-10(9)21-12(22)8-11(13(21)23)24-14-19-6-3-7-20-14/h1-7,11H,8H2	C1C(C(=O)N(C1=O)C2=CC=CC=C2C(F)(F)F)SC3=NC=CC=N3	AGNULNVDXZEHSS-UHFFFAOYSA-N	353.321				lincs	LSM-26290;	;formula	C15H10F3N3O2S
chebi:120887				5-bromo-2-furancarboxylic acid [2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester		InChI=1S/C16H18BrNO5/c1-10-8-12(11(2)18(10)6-7-21-3)13(19)9-22-16(20)14-4-5-15(17)23-14/h4-5,8H,6-7,9H2,1-3H3	XXVVYSHKWQZBNI-UHFFFAOYSA-N	384.222	C16H18BrNO5	CC1=CC(=C(N1CCOC)C)C(=O)COC(=O)C2=CC=C(O2)Br		chebi:33308		lincs	LSM-32330;	;formula	C16H18BrNO5
chebi:129820				N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-2-azetidinyl]methyl]-2-pyridinecarboxamide		388.463	C1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2CO)CC3=CN=CC=C3)CNC(=O)C4=CC=CC=N4	SYVBQOCIBBMOLP-FKBYEOEOSA-N	C23H24N4O2	InChI=1S/C23H24N4O2/c28-16-21-22(18-8-2-1-3-9-18)20(27(21)15-17-7-6-11-24-13-17)14-26-23(29)19-10-4-5-12-25-19/h1-13,20-22,28H,14-16H2,(H,26,29)/t20-,21-,22-/m0/s1				lincs	LSM-41371;	;formula	C23H24N4O2
chebi:101592				1-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]-3-[4-(trifluoromethyl)phenyl]urea		COCC1=CN(N=N1)CC[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	457.448	C20H26F3N5O4	InChI=1S/C20H26F3N5O4/c1-31-12-15-10-28(27-26-15)9-8-16-6-7-17(18(11-29)32-16)25-19(30)24-14-4-2-13(3-5-14)20(21,22)23/h2-5,10,16-18,29H,6-9,11-12H2,1H3,(H2,24,25,30)/t16-,17+,18+/m0/s1	ZOURSNKVQGBTHH-RCCFBDPRSA-N				lincs	LSM-12955;	;formula	C20H26F3N5O4
chebi:120925				N2-(1H-benzimidazol-2-yl)benzene-1,2-diamine		ZZDGNBWCSPZNRU-UHFFFAOYSA-N	224.262	C1=CC=C(C(=C1)N)NC2=NC3=CC=CC=C3N2	InChI=1S/C13H12N4/c14-9-5-1-2-6-10(9)15-13-16-11-7-3-4-8-12(11)17-13/h1-8H,14H2,(H2,15,16,17)	C13H12N4				lincs	LSM-32368;	;formula	C13H12N4
chebi:84873				ethyl arachidonate		ethyl (5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoate	332.52000	SNXPWYFWAZVIAU-GKFVBPDJSA-N	C22H36O2	InChI=1S/C22H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3/b9-8-,12-11-,15-14-,18-17-	ethyl (5Z,8Z,11Z,14Z)-eicosatetraenoate	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OCC	Arachidonic acid, ethyl ester	ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	ethyl (5Z,8Z,11Z,14Z)-icosatetraenoate		chebi:13209		cas	1808-26-0;	;pmid	13756123	12784867	13881997	18599378;	;formula	C22H36O2;	;reaxys	1914615
chebi:70342				Hirsutalin C, (rel)-		492.64480	C28H44O7	WGQGOTJWEADVEY-QXVCFRDDSA-N	[H][C@]12CC(=C)[C@@H](O)CC[C@@](C)(OC(=O)C(CC)OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]([H])(CCC(=C)[C@]21[H])[C@@H](C)CO	InChI=1S/C28H44O7/c1-7-9-23(31)33-21(8-2)27(32)35-28(6)13-12-20(30)17(4)14-22-24-16(3)10-11-19(18(5)15-29)25(24)26(28)34-22/h18-22,24-26,29-30H,3-4,7-15H2,1-2,5-6H3/t18-,19+,20-,21?,22+,24+,25+,26+,28+/m0/s1		chebi:50477		pmid	20979397;	;formula	C28H44O7
chebi:107209				5-bromo-2-methoxy-3-methyl-N-[4-(4-methylsulfonyl-1-piperazinyl)phenyl]benzamide		BRIIAJUUYKBFES-UHFFFAOYSA-N	InChI=1S/C20H24BrN3O4S/c1-14-12-15(21)13-18(19(14)28-2)20(25)22-16-4-6-17(7-5-16)23-8-10-24(11-9-23)29(3,26)27/h4-7,12-13H,8-11H2,1-3H3,(H,22,25)	C20H24BrN3O4S	482.393	CC1=C(C(=CC(=C1)Br)C(=O)NC2=CC=C(C=C2)N3CCN(CC3)S(=O)(=O)C)OC		chebi:22702		lincs	LSM-18563;	;formula	C20H24BrN3O4S
chebi:67988				ginsenoside Rd		ginsenoside Rd	[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	G-Rd	GS-Rd	(3beta,12beta,20S)-20-[(beta-D-glucopyranosyl)oxy]-3-[(beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl)oxy]dammar-24-en-12-ol	2-O-beta-D-glucopyranosyl-(3beta,12beta)-20-(beta-D-glucopyranosyloxy)-12-hydroxydammara-24-en-3-yl-beta-D-glucopyranoside	RLDVZILFNVRJTL-IWFVLDDISA-N	3-O-(beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl)-20-O-beta-D-glucopyranosyl-20(S)-protopanaxadiol	(GS)-Rd	InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1	(3beta,12beta)-20-(beta-D-glucopyranosyloxy)-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	947.15390	Gypenoside VIII	C48H82O18		chebi:22798		cas	52705-93-8;	;metacyc	CPD-9249;	;pmid	23568202	23399764	21185898	21219973	23073826	22864746	22061660	18256474	23463404	22300288	23321003	21811848	22227208	21982435	21945003	22683911	21664366	23717157	22076303	21417387	23717173	21872268	22231470	21899993	23738998	22233205;	;formula	C48H82O18;	;reaxys	5723313
chebi:117869				1-(4-fluorophenyl)-3-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C29H41FN4O5	544.659	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC	InChI=1S/C29H41FN4O5/c1-19-17-34(20(2)18-35)28(36)25-15-24(33-29(37)32-23-10-8-22(30)9-11-23)12-13-26(25)39-21(3)7-5-6-14-38-27(19)16-31-4/h8-13,15,19-21,27,31,35H,5-7,14,16-18H2,1-4H3,(H2,32,33,37)/t19-,20+,21-,27-/m1/s1	QNMRQELCDYNENZ-FGCFSOHPSA-N		chebi:24995		lincs	LSM-29318;	;formula	C29H41FN4O5
chebi:78131				fatty acid anion 30:0		451.78826	[O-]C([*])=O	C30H59O2	fatty acid 30:0		chebi:58953		formula	C30H59O2
chebi:129288				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(2-thiazolylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		523.646	InChI=1S/C28H33N3O5S/c32-21-16-31(17-28-29-12-13-37-28)25-11-10-24(36-26(25)19-34-18-21)14-27(33)30-15-20-6-8-23(9-7-20)35-22-4-2-1-3-5-22/h1-9,12-13,21,24-26,32H,10-11,14-19H2,(H,30,33)/t21-,24+,25+,26-/m0/s1	C28H33N3O5S	AHHDCYRQXKKZQZ-WSZJRCBQSA-N	C1C[C@@H]2[C@H](COC[C@H](CN2CC3=NC=CS3)O)O[C@H]1CC(=O)NCC4=CC=C(C=C4)OC5=CC=CC=C5		chebi:35618		lincs	LSM-40839;	;formula	C28H33N3O5S
chebi:104069				1-(2-chlorophenyl)-N-[(1-cyclopentyl-5-tetrazolyl)methyl]-N-(2-furanylmethyl)methanamine		C19H22ClN5O	InChI=1S/C19H22ClN5O/c20-18-10-4-1-6-15(18)12-24(13-17-9-5-11-26-17)14-19-21-22-23-25(19)16-7-2-3-8-16/h1,4-6,9-11,16H,2-3,7-8,12-14H2	C1CCC(C1)N2C(=NN=N2)CN(CC3=CC=CC=C3Cl)CC4=CC=CO4	OKRUNHSVYVBMBF-UHFFFAOYSA-N	371.865				lincs	LSM-15427;	;formula	C19H22ClN5O
chebi:9171				skatole		C9H9N	Skatol	beta-methylindole	3-Methylindole	131.17450	Cc1c[nH]c2ccccc12	3-methyl-1H-indole	InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3	Skatole	3-methyl-4,5-benzopyrrole	ZFRKQXVRDFCRJG-UHFFFAOYSA-N				wikipedia	Skatole;	;lincs	LSM-3655;	;kegg	C08313;	;formula	C9H9N;	;cas	83-34-1;	;metacyc	SKATOLE;	;knapsack	C00001430;	;reaxys	111296;	;beilstein	111296;	;hmdb	HMDB00466;	;gmelin	396961;	;pmid	22950976	24358366	7487051	16656260
chebi:76244				sapienic acid		cis-6-Hexadecenoic acid	C16H30O2	(6Z)-hexadec-6-enoic acid	CCCCCCCCC\\C=C/CCCCC(O)=O	NNNVXFKZMRGJPM-KHPPLWFESA-N	6Z-hexadecenoic acid	InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-11H,2-9,12-15H2,1H3,(H,17,18)/b11-10-	16:1omega10	254.40820		chebi:24548		wikipedia	Sapienic_acid;	;formula	C16H30O2;	;patent	EP0996438	US6589520	WO9856371	US4036991;	;cas	17004-51-2;	;metacyc	CPD-14393;	;lipid_maps_instance	LMFA01030267;	;reaxys	9641382;	;pmid	21628132	16205069	23029337	23994607	22919647	22119675	23867843	18023803	22155833	24083821
chebi:48488				6-(benzyloxy)-2-chloroquinoline		6-(benzyloxy)-2-chloroquinoline	269.72532	InChI=1S/C16H12ClNO/c17-16-9-6-13-10-14(7-8-15(13)18-16)19-11-12-4-2-1-3-5-12/h1-10H,11H2	CYCJPIBUDBOUQD-UHFFFAOYSA-N	C16H12ClNO	Clc1ccc2cc(OCc3ccccc3)ccc2n1				patent	EP1870402;	;formula	C16H12ClNO
chebi:69373				sieboldianoside A		1353.49260	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	kalopanaxsaponin H	C64H104O30	InChI=1S/C64H104O30/c1-25-36(69)41(74)45(78)54(86-25)91-49-31(20-65)88-52(47(80)43(49)76)85-23-32-40(73)42(75)46(79)55(89-32)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,24-66)33(60)11-14-63(34,8)62(27,7)16-18-64)90-57-51(39(72)30(68)22-84-57)93-56-48(81)50(37(70)26(2)87-56)92-53-44(77)38(71)29(67)21-83-53/h9,25-26,28-57,65-81H,10-24H2,1-8H3/t25-,26-,28-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,60-,61-,62+,63+,64-/m0/s1	6-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-[(3beta)-23-hydroxy-28-oxo-3-{[beta-D-xylopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-L-arabinopyranosyl]oxy}olean-12-en-28-yl]-beta-D-glucopyranose	3-O-[beta-D-xylopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinosyl]-hederagenin-28-O-[alpha-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl (1->6)-beta-D-glucopyranoside]	PLQZZVHULIUSEV-IZTHVZRKSA-N		chebi:33308		reaxys	6631122;	;formula	C64H104O30;	;pmid	7764238	21870831
chebi:110555				2-[[(5S,6R,9R)-14-acetamido-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]methyl]benzoic acid		WQHRELCCFAZVAH-QJMRKGMQSA-N	497.584	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3C(=O)O	InChI=1S/C27H35N3O6/c1-17-13-30(14-20-8-6-7-9-22(20)27(33)34)18(2)16-36-24-12-21(28-19(3)31)10-11-23(24)26(32)29(4)15-25(17)35-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)(H,33,34)/t17-,18-,25-/m1/s1	C27H35N3O6		chebi:24995		lincs	LSM-22000;	;formula	C27H35N3O6
chebi:60478				[3)alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-alpha-D-GlcpNAc-(1->3)-alpha-L-Rhap(1->]4		InChI=1S/C104H174N4O73/c1-21-45(121)61(137)66(142)94(152-21)178-85-62(138)53(129)33(13-109)163-101(85)167-75-42(106-30(10)118)91(160-38(18-114)58(75)134)172-79-47(123)23(3)153-95(68(79)144)176-83-51(127)27(7)157-99(72(83)148)180-87-64(140)55(131)35(15-111)165-103(87)169-77-44(108-32(12)120)93(162-40(20-116)60(77)136)174-81-49(125)25(5)155-97(70(81)146)177-84-52(128)28(8)158-100(73(84)149)181-88-65(141)56(132)36(16-112)166-104(88)170-76-43(107-31(11)119)92(161-39(19-115)59(76)135)173-80-48(124)24(4)154-96(69(80)145)175-82-50(126)26(6)156-98(71(82)147)179-86-63(139)54(130)34(14-110)164-102(86)168-74-41(105-29(9)117)90(159-37(17-113)57(74)133)171-78-46(122)22(2)151-89(150)67(78)143/h21-28,33-104,109-116,121-150H,13-20H2,1-12H3,(H,105,117)(H,106,118)(H,107,119)(H,108,120)/t21-,22-,23-,24-,25-,26-,27-,28-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58+,59+,60+,61+,62-,63-,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94-,95-,96-,97-,98-,99-,100-,101+,102+,103+,104+/m0/s1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@H](C)O[C@@H](O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]5O[C@H]5[C@H](O)[C@@H](CO)O[C@H](O[C@@H]6[C@@H](O)[C@H](C)O[C@@H](O[C@@H]7[C@@H](O)[C@H](C)O[C@@H](O[C@@H]8[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]8O[C@H]8[C@H](O)[C@@H](CO)O[C@H](O[C@@H]9[C@@H](O)[C@H](C)O[C@@H](O[C@@H]%10[C@@H](O)[C@H](C)O[C@@H](O[C@@H]%11[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]%11O[C@H]%11[C@H](O)[C@@H](CO)O[C@H](O[C@@H]%12[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]%12O)[C@@H]%11NC(C)=O)[C@@H]%10O)[C@@H]9O)[C@@H]8NC(C)=O)[C@@H]7O)[C@@H]6O)[C@@H]5NC(C)=O)[C@@H]4O)[C@@H]3O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O	6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose	2648.47740	[3)alpha-L-Rha-(1->2)-alpha-D-Gal-(1->3)-alpha-D-GlcNAc-(1->3)-alpha-L-Rha(1->]4	C104H174N4O73	NFCGYJOVDUGKGV-LHDHTXAMSA-N	alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranose				pmid	10220442;	;formula	C104H174N4O73
chebi:132106				sodium propionate		Propanoic acid, sodium salt	Sodium propionate anhydrous	InChI=1S/C3H6O2.Na/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1	E281	96.060	Natriumpropionat	C3H5NaO2	sodium propanoate	[Na+].C(=O)([O-])CC	Propionic acid sodium salt	JXKPEJDQGNYQSM-UHFFFAOYSA-M				wikipedia	Sodium_propionate;	;kegg	D08440;	;formula	C3H5NaO2;	;cas	137-40-6;	;reaxys	3566934;	;pmid	27173555	26141376
chebi:62120				2-O-palmitoyl-2'-O-sulfo-3-O-triacontanoyl-alpha,alpha-trehalose		InChI=1S/C58H110O16S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-35-37-39-41-43-49(61)71-54-52(64)48(46-60)70-58(73-57-55(74-75(66,67)68)53(65)51(63)47(45-59)69-57)56(54)72-50(62)44-42-40-38-36-33-31-16-14-12-10-8-6-4-2/h47-48,51-60,63-65H,3-46H2,1-2H3,(H,66,67,68)/t47-,48-,51-,52-,53+,54+,55-,56-,57-,58-/m1/s1	LJXQGLZBCCMZOI-RQQDWODESA-N	1095.54900	C58H110O16S	2-O-palmitoyl-3-O-triacontanoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC		chebi:26829		pmid	19454700;	;formula	C58H110O16S
chebi:93589				2-[[[5-(2,6-dimethoxyphenyl)-1-[4-[[3-(dimethylamino)propyl-methylamino]-oxomethyl]-2-propan-2-ylphenyl]-3-pyrazolyl]-oxomethyl]amino]-2-adamantanecarboxylic acid		685.854	LWULHXVBLMWCHO-UHFFFAOYSA-N	CC(C)C1=C(C=CC(=C1)C(=O)N(C)CCCN(C)C)N2C(=CC(=N2)C(=O)NC3(C4CC5CC3CC(C4)C5)C(=O)O)C6=C(C=CC=C6OC)OC	C39H51N5O6	InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)		chebi:51569		lincs	LSM-4038;	;formula	C39H51N5O6
chebi:3804				Codonocarpine		C26H31N3O5	465.542	FLRXCRYRYZPGPB-MKICQXMISA-N	COc1cc2ccc1Oc1cc(ccc1O)\\C=C\\C(=O)NCCCNCCCCNC(=O)\\C=C\\2	InChI=1S/C26H31N3O5/c1-33-24-18-20-6-10-22(24)34-23-17-19(5-9-21(23)30)7-11-26(32)29-16-4-14-27-13-2-3-15-28-25(31)12-8-20/h5-12,17-18,27,30H,2-4,13-16H2,1H3,(H,28,31)(H,29,32)/b11-7+,12-8+	Codonocarpine		chebi:24995		cas	33442-48-7;	;kegg	C10582;	;knapsack	C00002326;	;formula	C26H31N3O5
chebi:72857				1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate(2-)		InChI=1S/C37H73O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H2,40,41,42)/p-2/t35-/m1/s1	(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl phosphate	GASPGIDKILJBMM-PGUFJCEWSA-L	PA(16:0/18:0)	C37H71O8P	1-palmitoyl-2-stearoyl-sn-glycero-3-phosphate(2-)	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])([O-])=O	1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate	(2R)-3-(palmitoyloxy)-2-(stearoyloxy)propyl phosphate	674.92860		chebi:64861		formula	C37H71O8P
chebi:125284				(1R,2S)-2-[[(1S)-1-[(1,3-dioxo-2-isoindolyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-oxomethyl]-1-cyclohexanecarboxylic acid		InChI=1S/C26H26N2O5/c29-23(20-11-5-6-12-21(20)26(32)33)27-14-13-16-7-1-2-8-17(16)22(27)15-28-24(30)18-9-3-4-10-19(18)25(28)31/h1-4,7-10,20-22H,5-6,11-15H2,(H,32,33)/t20-,21+,22+/m0/s1	C1CC[C@H]([C@H](C1)C(=O)N2CCC3=CC=CC=C3[C@H]2CN4C(=O)C5=CC=CC=C5C4=O)C(=O)O	446.496	C26H26N2O5	LNENLABLFGGAFF-BHDDXSALSA-N		chebi:82851		lincs	LSM-36755;	;formula	C26H26N2O5
chebi:115882				1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C21H34N4O4/c1-13(2)23-21(27)24-16-7-8-17-18(9-16)29-12-15(4)22-10-14(3)19(28-6)11-25(5)20(17)26/h7-9,13-15,19,22H,10-12H2,1-6H3,(H2,23,24,27)/t14-,15-,19+/m1/s1	C21H34N4O4	BCEADABJMKBPCA-CLCXKQKWSA-N	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C	406.520		chebi:24995		lincs	LSM-27339;	;formula	C21H34N4O4
chebi:100522				2-[(1R,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		CRNISVWSFUFTQR-QUPYCJFYSA-N	556.605	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	C28H29FN2O7S	InChI=1S/C28H29FN2O7S/c1-36-24-5-3-2-4-17(24)15-30-27(33)14-20-13-23-22-12-19(8-11-25(22)38-28(23)26(16-32)37-20)31-39(34,35)21-9-6-18(29)7-10-21/h2-12,20,23,26,28,31-32H,13-16H2,1H3,(H,30,33)/t20-,23-,26+,28+/m0/s1		chebi:35358		lincs	LSM-11896;	;formula	C28H29FN2O7S
chebi:66175				23,24-dimethylcholest-16(17)-E-en-3beta,5alpha,6beta,20(S)-tetrol		InChI=1S/C29H50O4/c1-17(2)19(4)18(3)15-28(7,32)24-9-8-22-21-14-25(31)29(33)16-20(30)10-13-27(29,6)23(21)11-12-26(22,24)5/h9,17-23,25,30-33H,8,10-16H2,1-7H3/t18?,19?,20-,21-,22-,23-,25+,26-,27+,28-,29-/m0/s1	462.70490	C29H50O4	[H][C@@]12C[C@@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])[C@@](C)(O)CC(C)C(C)C(C)C	FSVRNTKWAJDYID-RVFKALSBSA-N	Sarcophyton polyhydroxysterol	(3beta,5alpha,6beta,24xi)-23-methylergost-16-ene-3,5,6,20-tetrol		chebi:36836		pmid	10923847;	;formula	C29H50O4
chebi:67244				(-)-lariciresinol		COc1cc(C[C@@H]2CO[C@H]([C@@H]2CO)c2ccc(O)c(OC)c2)ccc1O	InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m1/s1	Lariciresinol	C20H24O6	MHXCIKYXNYCMHY-SXGZJXTBSA-N	360.40100	(-)-lariciresinol	4-[(2R,3S,4S)-4-(4-hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methoxyphenol				metacyc	CPD-8908;	;cas	83327-19-9;	;pmid	21679690	8262939	22218086	22466741;	;formula	C20H24O6;	;reaxys	5622895
chebi:58152				cis-4-coumarate		(Z)-4-hydroxycinnamate	cis-4-coumarate anion	InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3-	NGSWKAQJJWESNS-UTCJRWHESA-M	Oc1ccc(cc1)\\C=C/C([O-])=O	(2Z)-3-(4-hydroxyphenyl)prop-2-enoate	(Z)-p-hydroxycinnamate	163.15010	cis-4-coumarate(1-)	C9H7O3	(2Z)-3-(4-hydroxyphenyl)acrylate		chebi:36059		formula	C9H7O3
chebi:109745				2,5-dimethyl-4-[[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]thio]-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester		InChI=1S/C23H27N3O3S2/c1-5-29-23(28)20-15(3)19-21(25-16(4)26-22(19)31-20)30-13-18(27)24-14(2)11-12-17-9-7-6-8-10-17/h6-10,14H,5,11-13H2,1-4H3,(H,24,27)	CCOC(=O)C1=C(C2=C(S1)N=C(N=C2SCC(=O)NC(C)CCC3=CC=CC=C3)C)C	YZXJKUSVBRYWQK-UHFFFAOYSA-N	C23H27N3O3S2	457.612				lincs	LSM-21173;	;formula	C23H27N3O3S2
chebi:79110				1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine		PE(38:4)	Phosphatidylethanolamine(38:4)	GPEtn(18:0/20:4n6)	GPEtn(18:0/20:4)	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphoethanolamine	Phosphatidylethanolamine(18:0/20:4w6)	GPEtn(18:0/20:4w6)	InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,41H,3-10,12,14-16,18,20-21,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,24-22-,30-28-/t41-/m1/s1	PE(18:0/20:4n6)	GPEtn(38:4)	ANRKEHNWXKCXDB-BHFWLYLHSA-N	PE(18:0/20:4w6)	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphoethanolamine	C43H78NO8P	PE(18:0/20:4)	Phosphatidylethanolamine(18:0/20:4)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	Phosphatidylethanolamine(18:0/20:4n6)	(21R)-27-amino-24-hydroxy-24-oxido-18-oxo-19,23,25-trioxa-24lambda(5)-phosphaheptacosan-21-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	768.05510	PE(18:0/20:4(5Z,8Z,11Z,14Z))		chebi:64674		pmid	3104714;	;hmdb	HMDB09003;	;reaxys	6089816;	;formula	C43H78NO8P;	;lipid_maps_instance	LMGP02010118
chebi:9572				Thiourocanic acid		InChI=1S/C6H6N2O2S/c9-5(10)2-1-4-3-7-6(11)8-4/h1-3H,(H,9,10)(H2,7,8,11)/b2-1+	ZBKFFCZXHBPGFK-OWOJBTEDSA-N	C6H6N2O2S	Thiourocanic acid	OC(=O)\\C=C\\c1c[nH]c(=S)[nH]1	170.190		chebi:38307		kegg	C05571;	;formula	C6H6N2O2S
chebi:125117				3-[4-[(1R,5S)-3-[oxo(3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile		PBECPCXXXJDBFX-AIZNXBIQSA-N	InChI=1S/C24H20N4O/c25-12-16-3-1-4-19(11-16)17-6-8-18(9-7-17)23-21-14-28(15-22(23)27-21)24(29)20-5-2-10-26-13-20/h1-11,13,21-23,27H,14-15H2/t21-,22+,23?	C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CN=CC=C3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	380.443	C24H20N4O		chebi:18379		lincs	LSM-36579;	;formula	C24H20N4O
chebi:69780				chlorajaponilide D		[H][C@]12C[C@@]1([H])[C@]1(C)C(=O)[C@@]3(OC)OC(=O)C(C)=C3C3=C1[C@]2(O)C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\\C(C)=C\\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O	C40H42O14	ZXVHWWCHBUYLGD-AGMOAELYSA-N	746.75310	InChI=1S/C40H42O14/c1-16-8-9-50-26(41)6-7-27(42)51-14-18-19-12-24-35(3,20-10-23(20)38(24,48)15-52-31(16)43)25-13-37(47)22-11-21(22)36(4)30(37)29(39(19,25)53-33(18)45)28-17(2)32(44)54-40(28,49-5)34(36)46/h8,20-25,47-48H,6-7,9-15H2,1-5H3/b16-8+/t20-,21-,22+,23+,24-,25+,35+,36+,37+,38+,39+,40+/m1/s1				pmid	21650224;	;formula	C40H42O14
chebi:115324				4-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		455.548	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C25H33N3O5/c1-16-13-26-17(2)15-33-22-12-19(27-24(29)18-6-9-20(31-4)10-7-18)8-11-21(22)25(30)28(3)14-23(16)32-5/h6-12,16-17,23,26H,13-15H2,1-5H3,(H,27,29)/t16-,17+,23-/m1/s1	WEWHHSRLSBIWPH-SAHWJRBASA-N	C25H33N3O5		chebi:24995		lincs	LSM-26781;	;formula	C25H33N3O5
chebi:104798				4,4,4-trifluoro-N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	LBVOXJOHMPITGR-CMCWBKRRSA-N	609.701	C27H42F3N3O7S	InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-41(5,37)38)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)25(35)11-12-27(28,29)30/h9-10,14,18-20,24,31,34H,6-8,11-13,15-17H2,1-5H3/t18-,19+,20-,24+/m0/s1		chebi:24995		lincs	LSM-16161;	;formula	C27H42F3N3O7S
chebi:59471				alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap		C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)O[C@@H](C)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	Hexa 2	InChI=1S/C40H68N2O27/c1-9-19(47)27(55)28(56)38(60-9)69-34-32(67-37-18(42-14(6)46)26(54)24(52)16(8-44)64-37)22(50)12(4)62-40(34)65-30-20(48)11(3)61-39(29(30)57)68-33-31(21(49)10(2)59-35(33)58)66-36-17(41-13(5)45)25(53)23(51)15(7-43)63-36/h9-12,15-40,43-44,47-58H,7-8H2,1-6H3,(H,41,45)(H,42,46)/t9-,10-,11-,12-,15+,16+,17+,18+,19-,20-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,39-,40-/m0/s1	GAS CWPS Hexasaccharide	1008.96510	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-mannopyranosyl-(1->2)]-alpha-L-rhamnopyranose	alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha	Rhaalpha1-2(GlcNAcbeta1-3)Rhaalpha1-3Rhaalpha1-2(GlcNAcbeta1-3)Rhaalpha	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1-> 3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1-> 3)-[6-deoxy-alpha-L-mannopyranosyl-(1-> 2)]-6-deoxy-alpha-L-mannopyranosyl-(1-> 3)-6-deoxy-alpha-L-mannopyranosyl-(1-> 2)]-6-deoxy-alpha-L-mannopyranose	C40H68N2O27	IZZOKZMGQDMCAE-XQZFLANJSA-N	N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-rhamnosyl-(1->2)]-alpha-L-rhamnosyl-(1->3)-alpha-L-mannosyl-(1->2)]-alpha-L-rhamnose				pmid	24103300	10723608	16177309	12487612;	;formula	C40H68N2O27
chebi:73690				erythrose 4-phosphate/phosphoenolpyruvate family amino acid		erythrose 4-phosphate and phosphoenolpyruvate family amino acid	erythrose 4-phosphate and phosphoenolpyruvate family amino acids	erythrose 4-phosphate family amino acids	phosphoenolpyruvate family amino acid	erythrose 4-phosphate family amino acid	phosphoenolpyruvate family amino acids	erythrose 4-phosphate/phosphoenolpyruvate family amino acids		chebi:83813	chebi:15705		formula	
chebi:95250				3-acetyl-1-benzopyran-2-one		188.180	CC(=O)C1=CC2=CC=CC=C2OC1=O	C11H8O3	CSPIFKKOBWYOEX-UHFFFAOYSA-N	InChI=1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3				lincs	LSM-6573;	;formula	C11H8O3
chebi:93249				N-[4-[(2,6-difluorophenyl)sulfonylamino]cyclohexyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide		STNNXSAIRWJEPA-UHFFFAOYSA-N	C20H22F2N2O6S2	C1CC(CCC1NS(=O)(=O)C2=CC3=C(C=C2)OCCO3)NS(=O)(=O)C4=C(C=CC=C4F)F	InChI=1S/C20H22F2N2O6S2/c21-16-2-1-3-17(22)20(16)32(27,28)24-14-6-4-13(5-7-14)23-31(25,26)15-8-9-18-19(12-15)30-11-10-29-18/h1-3,8-9,12-14,23-24H,4-7,10-11H2	488.528		chebi:35358		lincs	LSM-3592;	;formula	C20H22F2N2O6S2
chebi:120311				2-(dimethylamino)-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]acetamide		C21H31N5O4	417.503	InChI=1S/C21H31N5O4/c1-25(2)13-21(28)22-18-8-7-16(30-20(18)14-27)9-10-26-12-19(23-24-26)15-5-4-6-17(11-15)29-3/h4-6,11-12,16,18,20,27H,7-10,13-14H2,1-3H3,(H,22,28)/t16-,18+,20-/m1/s1	KWVYROQUXUCXNL-IMFGXOCKSA-N	CN(C)CC(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CCN2C=C(N=N2)C3=CC(=CC=C3)OC		chebi:22475		lincs	LSM-31754;	;formula	C21H31N5O4
chebi:117063				2-[(5-methyl-1H-1,2,4-triazol-3-yl)thio]-1-phenylethanone		InChI=1S/C11H11N3OS/c1-8-12-11(14-13-8)16-7-10(15)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,12,13,14)	C11H11N3OS	CC1=NC(=NN1)SCC(=O)C2=CC=CC=C2	233.291	HPZJBUNBFWPSEH-UHFFFAOYSA-N		chebi:76224		lincs	LSM-28510;	;formula	C11H11N3OS
chebi:38801				isophthalamide		benzene-1,3-dicarboxamide	C8H8N2O2	m-phthalamide	isophthalamide	m-carbamoylbenzamide	InChI=1S/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)	NC(=O)c1cccc(c1)C(N)=O	1,3-benzenedicarboxamide	164.16140	isophthaldiamide	QZUPTXGVPYNUIT-UHFFFAOYSA-N	isophthalic acid diamide		chebi:38800		cas	1740-57-4;	;beilstein	2045544;	;formula	C8H8N2O2
chebi:93084				4-[3-(1H-imidazol-5-yl)propyl]piperidine		C11H19N3	YPGRNKJNOSUCLY-UHFFFAOYSA-N	InChI=1S/C11H19N3/c1(3-11-8-13-9-14-11)2-10-4-6-12-7-5-10/h8-10,12H,1-7H2,(H,13,14)	C1CNCCC1CCCC2=CN=CN2	193.289		chebi:18000		lincs	LSM-3381;	;formula	C11H19N3
chebi:120758				8-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione		CC1CCC2(CC1)NC(=S)N(N2)C3=CC=CC=C3	DVZJMOAGWCDCSM-UHFFFAOYSA-N	C14H19N3S	261.387	InChI=1S/C14H19N3S/c1-11-7-9-14(10-8-11)15-13(18)17(16-14)12-5-3-2-4-6-12/h2-6,11,16H,7-10H2,1H3,(H,15,18)				lincs	LSM-32200;	;formula	C14H19N3S
chebi:95505				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide		HEIBNMHSSNMFIU-RVKKMQEKSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3CC3)N=N2)[C@@H](C)CO	InChI=1S/C20H33N5O4/c1-14-9-25(15(2)12-26)19(27)5-4-8-24-10-17(21-22-24)13-29-18(14)11-23(3)20(28)16-6-7-16/h10,14-16,18,26H,4-9,11-13H2,1-3H3/t14-,15+,18-/m1/s1	C20H33N5O4	407.508		chebi:24995		lincs	LSM-6884;	;formula	C20H33N5O4
chebi:93768				2-[[2-[[1-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide		532.570	CNC(=O)C1=C(C=CC=C1F)NC2=NC(=NC3=C2C=CN3)NC4=C(C=C5CCN(C5=C4)C(=O)CN(C)C)OC	HZTYDQRUAWIZRE-UHFFFAOYSA-N	InChI=1S/C27H29FN8O3/c1-29-26(38)23-17(28)6-5-7-18(23)31-25-16-8-10-30-24(16)33-27(34-25)32-19-13-20-15(12-21(19)39-4)9-11-36(20)22(37)14-35(2)3/h5-8,10,12-13H,9,11,14H2,1-4H3,(H,29,38)(H3,30,31,32,33,34)	C27H29FN8O3				lincs	LSM-4276;	;formula	C27H29FN8O3
chebi:104074				N-[3-(1-imidazolyl)propyl]-2-phenyl-4-benzofuro[3,2-d]pyrimidinamine		369.420	C22H19N5O	InChI=1S/C22H19N5O/c1-2-7-16(8-3-1)21-25-19-17-9-4-5-10-18(17)28-20(19)22(26-21)24-11-6-13-27-14-12-23-15-27/h1-5,7-10,12,14-15H,6,11,13H2,(H,24,25,26)	ZXPRMDFCJHQDNF-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=NC3=C(C(=N2)NCCCN4C=CN=C4)OC5=CC=CC=C53				lincs	LSM-15432;	;formula	C22H19N5O
chebi:92475				(5-methoxy-1H-indol-2-yl)-phenylmethanone		InChI=1S/C16H13NO2/c1-19-13-7-8-14-12(9-13)10-15(17-14)16(18)11-5-3-2-4-6-11/h2-10,17H,1H3	ICMIJSRDISNKOC-UHFFFAOYSA-N	COC1=CC2=C(C=C1)NC(=C2)C(=O)C3=CC=CC=C3	251.281	C16H13NO2		chebi:75884		lincs	LSM-2592;	;formula	C16H13NO2
chebi:123672				N-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		596.759	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24-,25+,30+/m0/s1	C33H48N4O6	DXYWKCBATINIRK-ZQIPMTRKSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-35114;	;formula	C33H48N4O6
chebi:85327				1-(4-chlorophenyl)-3-[3-(3-chlorophenyl)-1,5,5-trimethyl-2-oxoimidazolidin-4-yl]urea		CN1C(=O)N(C(NC(=O)Nc2ccc(Cl)cc2)C1(C)C)c1cccc(Cl)c1	407.29400	InChI=1S/C19H20Cl2N4O2/c1-19(2)16(23-17(26)22-14-9-7-12(20)8-10-14)25(18(27)24(19)3)15-6-4-5-13(21)11-15/h4-11,16H,1-3H3,(H2,22,23,26)	C19H20Cl2N4O2	AGN-PC-0LECLR	ALPXBQKFDHMDHT-UHFFFAOYSA-N	N-(4-chlorophenyl)-N'-[3-(3-chlorophenyl)-1,5,5-trimethyl-2-oxoimidazolidin-4-yl]urea	AC1NEUAF				pmid	21390037;	;formula	C19H20Cl2N4O2
chebi:133723				naphthalene-1,2,4,8-tetrol		192.169	JNLWKNHLUVQHPV-UHFFFAOYSA-N	OC=1C2=C(C(=CC=C2)O)C(=C(C1)O)O	InChI=1S/C10H8O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11-14H	naphthalene-1,2,4,8-tetrol	C10H8O4	naphthalene-1,3,4,5-tetrol				reaxys	3285370;	;formula	C10H8O4;	;pmid	4041238
chebi:74334				(10Z,13Z,16Z,19Z)-3-oxodocosatetraenoyl-CoA(4-)		(10Z,13Z,16Z,19Z)-3-ketodocosatetraenoyl-coenzyme A(4-)	(10Z,13Z,16Z,19Z)-3-oxodocosatetraenoyl-coenzyme A(4-)	MUBUSEARPWRSQN-BUSXXEPMSA-J	1091.99100	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C43H64N7O18P3S	(10Z,13Z,16Z,19Z)-3-ketodocosatetraenoyl-CoA(4-)	InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,29-30,32,36-38,42,54-55H,4,7,10,13,16-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b6-5-,9-8-,12-11-,15-14-/t32-,36-,37-,38+,42-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	3-oxo-C22:4(omega-3)-CoA(4-)	3-oxo-(10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA		chebi:57347		formula	C43H64N7O18P3S
chebi:118844				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6	572.649	C33H36N2O7	MARYDHBQWVLAFX-LOAKGGRCSA-N	InChI=1S/C33H36N2O7/c36-20-30-32-28(27-16-23(8-11-29(27)42-32)35-33(38)22-12-14-39-15-13-22)17-26(41-30)18-31(37)34-19-21-6-9-25(10-7-21)40-24-4-2-1-3-5-24/h1-11,16,22,26,28,30,32,36H,12-15,17-20H2,(H,34,37)(H,35,38)/t26-,28-,30-,32+/m1/s1		chebi:35618		lincs	LSM-30293;	;formula	C33H36N2O7
chebi:112462				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,1-dimethyl-6-indolecarboxamide		BWTMYHAPSQQINJ-AXHZCLLHSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)N=N2)[C@@H](C)CO	C26H36N6O4	InChI=1S/C26H36N6O4/c1-18-13-32(19(2)16-33)25(34)6-5-10-31-14-22(27-28-31)17-36-24(18)15-30(4)26(35)21-8-7-20-9-11-29(3)23(20)12-21/h7-9,11-12,14,18-19,24,33H,5-6,10,13,15-17H2,1-4H3/t18-,19-,24+/m0/s1	496.603		chebi:24995		lincs	LSM-23874;	;formula	C26H36N6O4
chebi:33269				3-acetoxymercuri-4-aminobenzenesulfonamide		(acetyloxy)[2-amino-5-(sulfamoyl)phenyl]mercury	3-ACTOXYMERCURI-4-AMINOBENZENESULFONAMIDE	CC(=O)O[Hg]c1cc(ccc1N)S(N)(=O)=O	430.83208	(acetato-O)[2-amino-5-(aminosulfonyl)phenyl]mercury	3-acetoxymercuri-4-aminobenzenesulfonamide	InChI=1S/C6H7N2O2S.C2H4O2.Hg/c7-5-1-3-6(4-2-5)11(8,9)10;1-2(3)4;/h1,3-4H,7H2,(H2,8,9,10);1H3,(H,3,4);/q;;+1/p-1	3-amabs	CEDUTBARXJHKFU-UHFFFAOYSA-M	C8H10HgN2O4S		chebi:35358		beilstein	3675030;	;cas	16438-56-5;	;pdbechem	AAS;	;gmelin	103297;	;formula	C8H10HgN2O4S
chebi:82571				1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol		C10H15N3O3	InChI=1S/C10H15N3O3/c1-13(12-16)10(15)5-4-9(14)8-3-2-6-11-7-8/h2-3,6-7,9-10,14-15H,4-5H2,1H3	ZDEMEBJTHIDHSF-UHFFFAOYSA-N	CN(N=O)C(O)CCC(O)c1cccnc1	225.24440				kegg	C19577;	;formula	C10H15N3O3
chebi:92608				5-chloro-4-(4-ethylphenoxy)-2-(4-methylphenyl)-3-pyridazinone		FPOISEYHNOEDPU-UHFFFAOYSA-N	InChI=1S/C19H17ClN2O2/c1-3-14-6-10-16(11-7-14)24-18-17(20)12-21-22(19(18)23)15-8-4-13(2)5-9-15/h4-12H,3H2,1-2H3	340.804	CCC1=CC=C(C=C1)OC2=C(C=NN(C2=O)C3=CC=C(C=C3)C)Cl	C19H17ClN2O2		chebi:35618		lincs	LSM-2759;	;formula	C19H17ClN2O2
chebi:26874				terpenol		terpenols		chebi:15734		
chebi:129241				4-chloro-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide		654.142	InChI=1S/C31H35ClF3N3O5S/c1-20-16-38(21(2)19-39)30(40)15-23-14-26(36-44(41,42)27-11-8-25(32)9-12-27)10-13-28(23)43-29(20)18-37(3)17-22-4-6-24(7-5-22)31(33,34)35/h4-14,20-21,29,36,39H,15-19H2,1-3H3/t20-,21+,29+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	C31H35ClF3N3O5S	NNHYDAJISGOSNF-BNJCFXFUSA-N		chebi:35358		lincs	LSM-40792;	;formula	C31H35ClF3N3O5S
chebi:117087				2-(2-furanylmethylamino)benzoic acid [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] ester		C22H19N3O5	IDBQUAYMVJHVGJ-UHFFFAOYSA-N	InChI=1S/C22H19N3O5/c26-20-13-25(19-10-4-3-9-18(19)24-20)21(27)14-30-22(28)16-7-1-2-8-17(16)23-12-15-6-5-11-29-15/h1-11,23H,12-14H2,(H,24,26)	C1C(=O)NC2=CC=CC=C2N1C(=O)COC(=O)C3=CC=CC=C3NCC4=CC=CO4	405.404		chebi:36054		lincs	LSM-28534;	;formula	C22H19N3O5
chebi:118524				3-chloro-N-[(2R,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		CCS(=O)(=O)NCC[C@@H]1CC[C@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC(=CC=C2)Cl	440.965	InChI=1S/C16H25ClN2O6S2/c1-2-26(21,22)18-9-8-13-6-7-15(16(11-20)25-13)19-27(23,24)14-5-3-4-12(17)10-14/h3-5,10,13,15-16,18-20H,2,6-9,11H2,1H3/t13-,15+,16-/m0/s1	PCAWZXQDZTWTAN-IMJJTQAJSA-N	C16H25ClN2O6S2				lincs	LSM-29973;	;formula	C16H25ClN2O6S2
chebi:115459				N'-[2-(4-methylphenoxy)-1-oxoethyl]-2-(5-phenyl-2-tetrazolyl)acetohydrazide		C18H18N6O3	PQONJSRKTLAQLC-UHFFFAOYSA-N	CC1=CC=C(C=C1)OCC(=O)NNC(=O)CN2N=C(N=N2)C3=CC=CC=C3	InChI=1S/C18H18N6O3/c1-13-7-9-15(10-8-13)27-12-17(26)20-19-16(25)11-24-22-18(21-23-24)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,19,25)(H,20,26)	366.375				lincs	LSM-26916;	;formula	C18H18N6O3
chebi:63195				N(2)-[(R)-2-amino-2-phenylacetyl]-N-butyl-L-alaninamide		C15H23N3O2	277.36200	N(2)-[(2R)-2-amino-2-phenylacetyl]-N-butyl-L-alaninamide	InChI=1S/C15H23N3O2/c1-3-4-10-17-14(19)11(2)18-15(20)13(16)12-8-6-5-7-9-12/h5-9,11,13H,3-4,10,16H2,1-2H3,(H,17,19)(H,18,20)/t11-,13+/m0/s1	CCCCNC(=O)[C@H](C)NC(=O)[C@H](N)c1ccccc1	DXOONJHRYLWQKB-WCQYABFASA-N		chebi:46761		pmid	21425867;	;formula	C15H23N3O2
chebi:28736		chebi:5149	chebi:24091		formyl-5-hydroxykynurenamine		208.21390	CKAXPTWYSHDIBN-UHFFFAOYSA-N	NCCC(=O)c1cc(O)ccc1NC=O	3-(N-Acetylaminoethyl)-6-hydroxy-5-methoxyindole	N-(2(6-Hydroxy-5-methoxy-1H-indol-3-yl)ethyl)acetamide	N-[2-(3-aminopropanoyl)-4-hydroxyphenyl]formamide	C10H12N2O3	InChI=1S/C10H12N2O3/c11-4-3-10(15)8-5-7(14)1-2-9(8)12-6-13/h1-2,5-6,14H,3-4,11H2,(H,12,13)	N-(2-(6-Hydroxy-5-methoxyindol-3-yl)ethyl)-Acetamide	N-[2-(beta-alanyl)-4-hydroxyphenyl]formamide	6-Hydroxymelatonin		chebi:24705		kegg	C05647;	;hmdb	HMDB12948;	;pmid	14599659	15356035	12527034;	;formula	C10H12N2O3
chebi:77487				beta-D-mannosyl (4S)-4-methylheptacosyl phosphate		652.88000	C34H69O9P	1-O-(hydroxy{[(4S)-4-methylheptacosyl]oxy}phosphoryl)-beta-D-mannopyranose	DSUJKDUEWRPKOC-HJBNHHNQSA-N	CCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C34H69O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-29(2)26-24-27-41-44(39,40)43-34-33(38)32(37)31(36)30(28-35)42-34/h29-38H,3-28H2,1-2H3,(H,39,40)/t29-,30+,31+,32-,33-,34-/m0/s1	beta-D-mannosyl (4S)-4-methylheptacosyl hydrogen phosphate				pmid	23530121;	;formula	C34H69O9P
chebi:102599				2-[(2S,4aR,12aR)-8-[[(4-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		458.892	SDVZNQMNQVCLRJ-HQRMLTQVSA-N	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)Cl)CC(=O)O	C23H23ClN2O6	InChI=1S/C23H23ClN2O6/c1-26-18-8-7-16(11-21(27)28)32-20(18)12-31-19-9-6-15(10-17(19)23(26)30)25-22(29)13-2-4-14(24)5-3-13/h2-6,9-10,16,18,20H,7-8,11-12H2,1H3,(H,25,29)(H,27,28)/t16-,18+,20-/m0/s1				lincs	LSM-13946;	;formula	C23H23ClN2O6
chebi:42430				methylpiperazinoforskolin		UNNWBVSRDSMIDQ-QAMJDCALSA-N	550.72728	[H]O[C@]1([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]2(O[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C(=O)[C@]2(O[H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]12[H])C([H])([H])[H]	(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl 5-(4-methylpiperazin-1-yl)pentanoate	C30H50N2O7	METHYLPIPERAZINOFORSKOLIN	InChI=1S/C30H50N2O7/c1-8-27(4)19-21(34)30(37)28(5)20(33)12-13-26(2,3)24(28)23(36)25(29(30,6)39-27)38-22(35)11-9-10-14-32-17-15-31(7)16-18-32/h8,20,23-25,33,36-37H,1,9-19H2,2-7H3/t20-,23-,24-,25-,27-,28-,29+,30-/m0/s1				pdbechem	FKP;	;formula	C30H50N2O7
chebi:128592				1-[(1S,2aS,8bS)-2-[cyclopropyl(oxo)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoro-1-propanone		FZJHIVUYMAQMIZ-FMKPAKJESA-N	368.351	InChI=1S/C18H19F3N2O3/c19-18(20,21)7-15(25)22-8-13-16(11-3-1-2-4-12(11)22)14(9-24)23(13)17(26)10-5-6-10/h1-4,10,13-14,16,24H,5-9H2/t13-,14-,16+/m1/s1	C18H19F3N2O3	C1CC1C(=O)N2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@H]2CO)C(=O)CC(F)(F)F				lincs	LSM-40146;	;formula	C18H19F3N2O3
chebi:17604		chebi:12671	chebi:7418	chebi:21888		N(6)-methyl-L-lysine		Epsilon-N-methyllysine	N(zeta)-methyllysine	InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1	N(6)-methyl-L-lysine	160.21422	PQNASZJZHFPQLE-LURJTMIESA-N	N(6)-Methyllysine	N-Epsilon-methyllysine	C7H16N2O2	(S)-2-amino-6-methylaminohexanoic acid	N(epsilon)-methyl-L-lysine	CNCCCC[C@H](N)C(O)=O	N6-Methyl-L-lysine	MeLys	N-methyl-L-lysine	(2S)-2-amino-6-(methylamino)hexanoic acid	epsilon-methyllysine		chebi:83822		cas	1188-07-4;	;pdbechem	MLZ;	;kegg	C02728;	;hmdb	HMDB02038;	;formula	C7H16N2O2;	;beilstein	1931417;	;pmid	14032673	518920	19772323	5356590	5368259	5222990	5846984	20711534	5347964	6790681	6770375	17636967	413481	426794	1730244	5332039;	;reaxys	1931417
chebi:105479				3-ethyl-5-(4-morpholinylmethylidene)-2-sulfanylidene-4-thiazolidinone		C10H14N2O2S2	258.363	InChI=1S/C10H14N2O2S2/c1-2-12-9(13)8(16-10(12)15)7-11-3-5-14-6-4-11/h7H,2-6H2,1H3	CCN1C(=O)C(=CN2CCOCC2)SC1=S	FAOQYIPMIGOMHW-UHFFFAOYSA-N				lincs	LSM-16842;	;formula	C10H14N2O2S2
chebi:10086				Yamogenin		414.622	InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1	Yamogenin	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@H](C)CO1	C27H42O3	WQLVFSAGQJTQCK-CAKNJAFZSA-N				cas	512-06-1;	;kegg	C08918;	;knapsack	C00003597;	;formula	C27H42O3
chebi:133441				10,11-Dihydro-12R-hydroxy-leukotriene C4 (1-)		641.776	GULYHEJDDHEDJT-BVLKIJLXSA-L	InChI=1S/C30H49N3O10S/c1-2-3-4-5-6-8-12-21(34)13-9-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h6-10,15,21-25,34-35H,2-5,11-14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-2/b8-6-,9-7+,15-10+/t21-,22+,23-,24-,25+/m0/s1	CCCCC/C=C\\C[C@@H](C/C=C/C=C/[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](/C(=N/CC(=O)[O-])/O)\\N=C(\\CC[C@H](C(=O)[O-])[NH3+])/O)O	C30H47N3O10S				formula	C30H47N3O10S
chebi:34693				Dicyclohexyl phthalate		O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1	VOWAEIGWURALJQ-UHFFFAOYSA-N	InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2	330.419	Dicyclohexyl phthalate	C20H26O4		chebi:35484		cas	84-61-7;	;kegg	C14529;	;formula	C20H26O4
chebi:35410		chebi:8408	chebi:26264		primary diamine		primary diamines	N[*]N	H4N2R	Primary diamine				kegg	C02311;	;formula	H4N2R
chebi:92011				4-fluorobenzoic acid 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)thio]but-2-ynyl ester		C19H13FN2O3S	C1=CC=C(C=C1)C2=NN=C(O2)SCC#CCOC(=O)C3=CC=C(C=C3)F	InChI=1S/C19H13FN2O3S/c20-16-10-8-15(9-11-16)18(23)24-12-4-5-13-26-19-22-21-17(25-19)14-6-2-1-3-7-14/h1-3,6-11H,12-13H2	368.383	MMDUVFPGWUJNOE-UHFFFAOYSA-N		chebi:36054		lincs	LSM-1982;	;formula	C19H13FN2O3S
chebi:86866				lignin cw compound-3054		HZDAVWPNTDXBJO-UHFFFAOYSA-N	482.19406791999995	InChI=1S/C27H30O8/c1-5-33-27(29)26(35-21-14-10-9-13-20(21)30-2)24(28)19-15-22(31-3)25(23(16-19)32-4)34-17-18-11-7-6-8-12-18/h6-16,24,26,28H,5,17H2,1-4H3	C27H30O8	CCOC(C(C(C1=CC(=C(C(=C1)OC)OCC2=CC=CC=C2)OC)O)OC3=CC=CC=C3OC)=O				formula	C27H30O8
chebi:85178				dasabuvir sodium hydrate		Dasabuvir sodium monohydrate	OGXIDVVYYFRBGF-UHFFFAOYSA-N	InChI=1S/C26H26N3O5S.Na.H2O/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18;;/h6-15H,1-5H3,(H,27,30,31);;1H2/q-1;+1;	O.[Na+].COc1c(cc(cc1C(C)(C)C)-n1ccc(=O)[nH]c1=O)-c1ccc2cc([N-]S(C)(=O)=O)ccc2c1	C26H28N3NaO6S	sodium {6-[3-tert-butyl-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl]naphthalen-2-yl}(methanesulfonyl)azanide--water (1/1/1)	ABT-333 sodium monohydrate	533.57200				wikipedia	Dasabuvir;	;cas	1456607-55-8;	;kegg	D10581;	;pmid	24882169;	;formula	C26H28N3NaO6S
chebi:118391				2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid		InChI=1S/C15H19NO6S/c1-10-2-5-12(6-3-10)23(20,21)16-13-7-4-11(8-15(18)19)22-14(13)9-17/h2-7,11,13-14,16-17H,8-9H2,1H3,(H,18,19)/t11-,13+,14+/m0/s1	GUDXKJZEBVMQGW-IACUBPJLSA-N	C15H19NO6S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)O	341.381		chebi:35358		lincs	LSM-29840;	;formula	C15H19NO6S
chebi:106985				1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C30H41F3N4O5	594.667	InChI=1S/C30H41F3N4O5/c1-19-17-37(20(2)18-38)28(39)25-15-24(36-29(40)35-23-10-8-22(9-11-23)30(31,32)33)12-13-26(25)42-21(3)7-5-6-14-41-27(19)16-34-4/h8-13,15,19-21,27,34,38H,5-7,14,16-18H2,1-4H3,(H2,35,36,40)/t19-,20+,21-,27+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CNC	JTLOVMZMVDHICP-RBZJZWSTSA-N		chebi:24995		lincs	LSM-18339;	;formula	C30H41F3N4O5
chebi:106452				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		C24H33N3O5S	CPSLRTTUHRJLDR-IEGUWTFLSA-N	475.603	InChI=1S/C24H33N3O5S/c1-16-6-9-20(10-7-16)33(29,30)26-19-8-11-21-22(12-19)32-15-18(3)25-13-17(2)23(31-5)14-27(4)24(21)28/h6-12,17-18,23,25-26H,13-15H2,1-5H3/t17-,18+,23-/m1/s1	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-17811;	;formula	C24H33N3O5S
chebi:87500				isobutyl benzoate		KYZHGEFMXZOSJN-UHFFFAOYSA-N	InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3	178.22770	benzoic acid isobutyl ester	C11H14O2	CC(C)COC(=O)c1ccccc1	2-methylpropyl benzoate		chebi:36054		cas	120-50-3;	;hmdb	HMDB40583;	;reaxys	2045961;	;formula	C11H14O2;	;pmid	8005463
chebi:53554				4,4'-azodibenzenearsonic acid		ITRMROGJSNWFKO-FOCLMDBBSA-N	p-azophenylarsonate	azobenzenearsonate	430.07670	InChI=1S/C12H12As2N2O6/c17-13(18,19)9-1-5-11(6-2-9)15-16-12-7-3-10(4-8-12)14(20,21)22/h1-8H,(H2,17,18,19)(H2,20,21,22)/b16-15+	p-Azobenzenearsonate	ABA	Azophenylarsonate	para-Azobenzenearsonate	C12H12As2N2O6	[(E)-diazene-1,2-diyldibenzene-4,1-diyl]bis(arsonic acid)	(4,4'-azodiphenyl)bisarsonic acid	p-ABA	O[As](O)(=O)c1ccc(cc1)\\N=N\\c1ccc(cc1)[As](O)(O)=O				wikipedia	P-Azobenzenearsonate;	;beilstein	3161641;	;formula	C12H12As2N2O6;	;cas	7334-23-8;	;pmid	211841	6448896	7868912	23008448	6454743	3569407	6386988;	;reaxys	3161641
chebi:101654				LSM-13017		CCCNC(=O)N1[C@H]2CN3C(=O)C=CC=C3[C@@H]1[C@@H]([C@H]2CO)C(=O)NCC(F)(F)F	416.396	InChI=1S/C18H23F3N4O4/c1-2-6-22-17(29)25-12-7-24-11(4-3-5-13(24)27)15(25)14(10(12)8-26)16(28)23-9-18(19,20)21/h3-5,10,12,14-15,26H,2,6-9H2,1H3,(H,22,29)(H,23,28)/t10-,12-,14+,15+/m0/s1	YCXHAHZKXMJVEB-OBCWZRDOSA-N	C18H23F3N4O4		chebi:46770		lincs	LSM-13017;	;formula	C18H23F3N4O4
chebi:116174				5-(2-phenylethyl)-1,3,4-thiadiazol-2-amine		205.281	C1=CC=C(C=C1)CCC2=NN=C(S2)N	HSTFNSVDVOLQQH-UHFFFAOYSA-N	C10H11N3S	InChI=1S/C10H11N3S/c11-10-13-12-9(14-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,13)				lincs	LSM-27630;	;formula	C10H11N3S
chebi:86652				H b S		532.194461844	InChI=1S/C27H32O11/c1-15(35-17(3)29)21-12-23(32-6)27(24(13-21)33-7)38-25(14-34-16(2)28)26(37-19(5)31)20-8-10-22(11-9-20)36-18(4)30/h8-13,15,25-26H,14H2,1-7H3	CC(C1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC=C(C=C2)OC(C)=O)OC(C)=O)OC)OC(C)=O	C27H32O11	PTINNUCCODVTJJ-UHFFFAOYSA-N				formula	C27H32O11
chebi:125890				1-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C31H34F4N4O6S/c1-19-16-39(20(2)18-40)29(41)15-21-14-25(37-30(42)36-24-8-4-22(5-9-24)31(33,34)35)10-13-27(21)45-28(19)17-38(3)46(43,44)26-11-6-23(32)7-12-26/h4-14,19-20,28,40H,15-18H2,1-3H3,(H2,36,37,42)/t19-,20+,28-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	666.686	VBIHEYQLZSGFAG-NKQBKRSGSA-N	C31H34F4N4O6S		chebi:35358		lincs	LSM-37457;	;formula	C31H34F4N4O6S
chebi:104422				N-[(5R,6R,9R)-8-[cyclopentyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCCC3	489.605	ODEBYALMHVNZLV-PNCHPQGNSA-N	C26H39N3O6	InChI=1S/C26H39N3O6/c1-17-13-29(25(31)19-8-6-7-9-19)18(2)15-35-22-12-20(27-24(30)16-33-4)10-11-21(22)26(32)28(3)14-23(17)34-5/h10-12,17-19,23H,6-9,13-16H2,1-5H3,(H,27,30)/t17-,18-,23+/m1/s1		chebi:24995		lincs	LSM-15786;	;formula	C26H39N3O6
chebi:124907				N-cyclobutyl-2-[(2R,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide		C1CC(C1)NC(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	NFGCCTFMVYXSBN-HYVNUMGLSA-N	InChI=1S/C18H25FN2O5S/c19-12-4-7-15(8-5-12)27(24,25)21-16-9-6-14(26-17(16)11-22)10-18(23)20-13-2-1-3-13/h4-5,7-8,13-14,16-17,21-22H,1-3,6,9-11H2,(H,20,23)/t14-,16+,17-/m1/s1	400.467	C18H25FN2O5S				lincs	LSM-36349;	;formula	C18H25FN2O5S
chebi:507393				taurine zwitterion		2-ammonioethanesulfonate	InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)	125.14700	C2H7NO3S	taurine	XOAAWQZATWQOTB-UHFFFAOYSA-N	2-azaniumylethane-1-sulfonate	[NH3+]CCS([O-])(=O)=O				pmid	17765547;	;formula	C2H7NO3S
chebi:33737				di-mu-sulfido-diiron(2+)		di-mu-sulfido-diiron(III)	[2Fe-2S](2+)	S1[Fe+]S[Fe+]1	175.82200	[Fe2S2](2+)	di-mu-sulfido-diiron(2+)	InChI=1S/2Fe.2S/q2*+1;;	Fe2S2	XSOVBBGAMBLACL-UHFFFAOYSA-N	[Fe2(mu-S)2](2+)		chebi:49601		gmelin	25647;	;formula	Fe2S2
chebi:91686				6-chloro-3-(cyclopentylmethyl)-1,1-dioxo-3,4-dihydro-2H-1$l^\{6\},2,4-benzothiadiazine-7-sulfonamide		C1CCC(C1)CC2NC3=CC(=C(C=C3S(=O)(=O)N2)S(=O)(=O)N)Cl	BKYKPTRYDKTTJY-UHFFFAOYSA-N	379.885	InChI=1S/C13H18ClN3O4S2/c14-9-6-10-12(7-11(9)22(15,18)19)23(20,21)17-13(16-10)5-8-3-1-2-4-8/h6-8,13,16-17H,1-5H2,(H2,15,18,19)	C13H18ClN3O4S2				lincs	LSM-1529;	;formula	C13H18ClN3O4S2
chebi:105998				N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-fluorophenyl)-2,4-dioxo-1-thieno[3,2-d]pyrimidinyl]acetamide		C24H22FN3O5S	InChI=1S/C24H22FN3O5S/c1-32-19-8-3-15(13-20(19)33-2)9-11-26-21(29)14-27-18-10-12-34-22(18)23(30)28(24(27)31)17-6-4-16(25)5-7-17/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,26,29)	483.514	COC1=C(C=C(C=C1)CCNC(=O)CN2C3=C(C(=O)N(C2=O)C4=CC=C(C=C4)F)SC=C3)OC	OIQDCULIPTUVMZ-UHFFFAOYSA-N		chebi:51681		lincs	LSM-17359;	;formula	C24H22FN3O5S
chebi:81265				Torachrysone		C14H14O4	COc1cc(O)c2c(O)c(C(C)=O)c(C)cc2c1	BIJOPUWEMBBDEG-UHFFFAOYSA-N	InChI=1S/C14H14O4/c1-7-4-9-5-10(18-3)6-11(16)13(9)14(17)12(7)8(2)15/h4-6,16-17H,1-3H3	246.25860				kegg	C17672;	;formula	C14H14O4
chebi:35201				heptacyanovanadate(2-)		RHNZBVOCOCHOCG-UHFFFAOYSA-N	233.06358	heptacyanidovanadate(V)	C7N7V	heptacyanidovanadate(2-)	InChI=1S/7CN.V/c7*1-2;/q;;;;;;;-2	[V(CN)7](2-)	N#C[V--](C#N)(C#N)(C#N)(C#N)(C#N)C#N				molbase	271;	;formula	C7N7V
chebi:75578				1-alpha-linolenoyl-2-oleoyl-sn-glycerol		616.95420	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,37,40H,3-4,6,8-10,12,14-16,21-36H2,1-2H3/b7-5-,13-11-,19-17-,20-18-/t37-/m0/s1	DG (18:3(n-3)/18:1(n-9)/0:0)	sn-1-alpha-linolenoyl-2-oleoyl diglyceride	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC	1-(9Z,12Z,15Z)-octadecatrienoyl-2-(9Z)-octadecenoyl-sn-glycerol	(2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	C39H68O5	LYYSCXLWEIVEFO-LGRGBMOQSA-N		chebi:17815	chebi:75609		formula	C39H68O5
chebi:65450				aspergillide A		InChI=1S/C14H22O4/c1-10-5-3-2-4-6-11-7-8-12(15)13(18-11)9-14(16)17-10/h4,6,10-13,15H,2-3,5,7-9H2,1H3/b6-4+/t10-,11-,12-,13+/m0/s1	(1R,5S,9E,11R,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one	FDJDTDDUDZAAFP-GDHSIMSHSA-N	254.32210	[H][C@@]12CC[C@H](O)[C@@]([H])(CC(=O)O[C@@H](C)CCC\\C=C\\1)O2	C14H22O4		chebi:37407	chebi:25106	chebi:35681		pmid	21064045	20141226	21370350	18078344	21207589;	;formula	C14H22O4;	;reaxys	19982176
chebi:15638		chebi:12068	chebi:1987	chebi:12069		(6R)-5,10-methenyltetrahydrofolic acid		MEANFMOQMXYMCT-OLZOCXBDSA-O	C20H22N7O6	InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p+1/t12-,13+/m1/s1	(6R)-5,10-CH(+)-H4folate	[H][C@]12CNc3nc(N)[nH]c(=O)c3[N+]1=CN(C2)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	N-{4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]benzoyl}-L-glutamic acid	5,10-Methenyltetrahydrofolate	5,10-methenyltetrahydropteroylglutamate	Anhydroleucovorin	456.43226		chebi:25297		beilstein	6184059;	;cas	7444-29-3;	;kegg	C00445;	;knapsack	C00019687;	;formula	C20H22N7O6
chebi:59767				N(6)-acetyl-N(2)-(5'-phosphopyridoxyl)-L-lysine		N(6)-acetyl-N(2)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-lysine	InChI=1S/C16H26N3O8P/c1-10-15(21)13(12(7-18-10)9-27-28(24,25)26)8-19-14(16(22)23)5-3-4-6-17-11(2)20/h7,14,19,21H,3-6,8-9H2,1-2H3,(H,17,20)(H,22,23)(H2,24,25,26)/t14-/m0/s1	C16H26N3O8P	419.36670	ZQGOSPTVQVGUON-AWEZNQCLSA-N	CC(=O)NCCCC[C@H](NCc1c(COP(O)(O)=O)cnc(C)c1O)C(O)=O	N(epsilon)-acetyl-N(alpha)-(5'-phosphopyridoxyl)-L-lysine		chebi:16232		pmid	16790434	15805602;	;formula	C16H26N3O8P
chebi:104961				5-phenyl-3-(2-pyridinyl)-1,2,4-triazine		C14H10N4	234.257	PQIPAPNLNPLMLK-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=CN=NC(=N2)C3=CC=CC=N3	InChI=1S/C14H10N4/c1-2-6-11(7-3-1)13-10-16-18-14(17-13)12-8-4-5-9-15-12/h1-10H				lincs	LSM-16324;	;formula	C14H10N4
chebi:51498				(CS)2Ir(mu-Cl)2Ir(CS)2		1740.83200	C72H52Cl2Ir2N8O8S4	CN(C)c1ccc2c3c(C4=[N](c5ccccc5S4)[Ir]3345[Cl][Ir]678([Cl]3)c3c(C9=[N]6c6ccccc6S9)c(=O)oc6cc(ccc36)N(C)C)c(=O)oc2c1.CN(C)c1ccc2c4c(C3=[N]5c4ccccc4S3)c(=O)oc2c1.CN(C)c1ccc2c7c(C3=[N]8c4ccccc4S3)c(=O)oc2c1	MNNAFUWIZGHYNC-UHFFFAOYSA-N	InChI=1S/4C18H13N2O2S.2Cl.2Ir/c4*1-20(2)12-8-7-11-9-13(18(21)22-15(11)10-12)17-19-14-5-3-4-6-16(14)23-17;;;;/h4*3-8,10H,1-2H3;;;;	tetrakis[3-(1,3-benzothiazol-2-yl-kappaN)-7-(dimethylamino)-2-oxo-2H-chromen-4-yl-kappaC(4)](di-mu-chloro)diiridium(III)	tetrakis[3-(1,3-benzothiazol-2-yl-kappaN)-7-(dimethylamino)-2-oxo-2H-chromen-4-yl-kappaC(4)](di-mu-chloro)diiridium				formula	C72H52Cl2Ir2N8O8S4
chebi:103020				LSM-14366		InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(26-14-8-9-15-27(26)35(32)4)25-13-7-6-12-24(25)21-42-29(22)19-34(3)43(39,40)30-17-11-10-16-28(30)41-5/h6-17,22-23,29,37H,18-21H2,1-5H3/t22-,23-,29-/m0/s1	VHDWJFVGOVHSLC-BOSRLCDASA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)C5=CC=CC=C5N2C)[C@@H](C)CO	C33H39N3O6S	605.747		chebi:46867		lincs	LSM-14366;	;formula	C33H39N3O6S
chebi:97605				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide		GJVLYDQXVFQAHZ-PZMSFCMUSA-N	CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)OC	C23H28N2O7S	476.545	InChI=1S/C23H28N2O7S/c1-25(2)22(27)12-16-11-19-18-10-14(4-9-20(18)32-23(19)21(13-26)31-16)24-33(28,29)17-7-5-15(30-3)6-8-17/h4-10,16,19,21,23-24,26H,11-13H2,1-3H3/t16-,19-,21+,23+/m0/s1		chebi:35358		lincs	LSM-8984;	;formula	C23H28N2O7S
chebi:73194				17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucosiduronate		17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucosiduronate	InChI=1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/p-1/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30-,31-,32+/m1/s1	[H][C@]12CC[C@]3(C)[C@@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)ccc21)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	C32H44NO13	(17alpha)-17-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]estra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronate	650.69070	BHYDXVJSMVVTCR-JHZMAZKOSA-M		chebi:63551		metacyc	ALPHA-N-ACETYL-ETCETERA-ESTRADIOL-GLUCUR;	;formula	C32H44NO13
chebi:48708				citrinin		rel-(3R,4S)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid	C13H14O5	citrinine		chebi:48709		beilstein	88599;	;formula	C13H14O5
chebi:27086				tributylstannane		Tri-n-butyltin	[Sn(Bu)3H]	C12H28Sn	Tri-n-butyltin hydride	SnBu3H	291.06072	InChI=1S/3C4H9.Sn.H/c3*1-3-4-2;;/h3*1,3-4H2,2H3;;	TBT	DBGVGMSCBYYSLD-UHFFFAOYSA-N	Tributyltin	[H][Sn](CCCC)(CCCC)CCCC	tributylstannane				beilstein	3587329;	;um-bbd_compid	c0579;	;gmelin	4258;	;formula	C12H28Sn;	;cas	688-73-3
chebi:102380				LSM-13731		PNHDRDYFFADBCF-KAKDDGLXSA-N	COC1=CC=CC(=C1)CNC(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@@H]2N3C(=O)C5CCCCC5)CO	C27H33N3O5	InChI=1S/C27H33N3O5/c1-35-19-10-5-7-17(13-19)14-28-26(33)24-20(16-31)22-15-29-21(11-6-12-23(29)32)25(24)30(22)27(34)18-8-3-2-4-9-18/h5-7,10-13,18,20,22,24-25,31H,2-4,8-9,14-16H2,1H3,(H,28,33)/t20-,22-,24+,25+/m1/s1	479.569		chebi:46770		lincs	LSM-13731;	;formula	C27H33N3O5
chebi:106146				N-[[(2S,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide		494.354	WRXISDPBFZAALF-PJIJBLCYSA-N	InChI=1S/C22H25BrFN3O4/c1-13-10-27(14(2)12-28)22(30)18-8-16(23)9-25-20(18)31-19(13)11-26(3)21(29)15-4-6-17(24)7-5-15/h4-9,13-14,19,28H,10-12H2,1-3H3/t13-,14-,19-/m1/s1	C22H25BrFN3O4	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@H](C)CO				lincs	LSM-17507;	;formula	C22H25BrFN3O4
chebi:47274				3,3'-(4,5,6,7-tetrabromo-3-oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis(6-hydroxybenzenesulfonate)		3,3'-(4,5,6,7-tetrabromo-3-oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis(6-hydroxybenzenesulfonate)	[H]Oc1c([H])c([H])c(c([H])c1S([O-])(=O)=O)C1(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c12)c1c([H])c([H])c(O[H])c(c1[H])S([O-])(=O)=O	792.01952	InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)/p-2	3,3'-(4,5,6,7-TETRABROMO-3-OXO-1(3H)-ISOBENZOFURANYLIDENE)BIS [6-HYDROXYBENZENESULFONIC ACID]ANION	OHTXTCNTQJFRIG-UHFFFAOYSA-L	C20H8Br4O10S2		chebi:22713		pdbechem	BSP;	;formula	C20H8Br4O10S2
chebi:104259				1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		C27H39N5O4	497.631	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C	DCHCVUMEJAAHBI-FHAGJXEFSA-N	InChI=1S/C27H39N5O4/c1-6-11-29-27(34)30-22-7-8-24-23(14-22)26(33)31(4)17-25(35-5)19(2)15-32(20(3)18-36-24)16-21-9-12-28-13-10-21/h7-10,12-14,19-20,25H,6,11,15-18H2,1-5H3,(H2,29,30,34)/t19-,20-,25+/m1/s1		chebi:24995		lincs	LSM-15624;	;formula	C27H39N5O4
chebi:9356				Sultopride		C17H26N2O4S	InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)	CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(=O)(=O)CC	Sultopride	UNRHXEPDKXPRTM-UHFFFAOYSA-N		chebi:53443		cas	53583-79-2;	;kegg	C11708	D08549;	;formula	C17H26N2O4S
chebi:94802				(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-2-pyrrolidinecarboxamide		C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N	InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)/t28-,29-,30-,31-,32-,33-,34-,35-/m0/s1	BJFIDCADFRDPIO-DZCXQCEKSA-N	1056.222	C46H65N13O12S2		chebi:23449		lincs	LSM-5977;	;formula	C46H65N13O12S2
chebi:124291				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		RTXFVRNHBHIUDV-LWPQGVMLSA-N	557.681	InChI=1S/C33H39N3O5/c1-22-18-36(23(2)21-37)33(39)29-17-26(34-32(38)25-11-12-25)13-16-30(29)41-31(22)20-35(3)19-24-9-14-28(15-10-24)40-27-7-5-4-6-8-27/h4-10,13-17,22-23,25,31,37H,11-12,18-21H2,1-3H3,(H,34,38)/t22-,23+,31-/m0/s1	C33H39N3O5	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO		chebi:35618		lincs	LSM-35733;	;formula	C33H39N3O5
chebi:85088				Lys-Thr-Trp-Gly-Lys-Asn-Leu-Val-Phe		K9F	CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O	L-lysyl-L-threonyl-L-tryptophylglycyl-L-lysyl-L-asparaginyl-L-leucyl-L-valyl-L-phenylalanine	InChI=1S/C53H81N13O12/c1-29(2)23-38(50(74)65-44(30(3)4)51(75)64-41(53(77)78)24-32-15-7-6-8-16-32)61-49(73)40(26-42(57)68)62-48(72)37(20-12-14-22-55)60-43(69)28-59-47(71)39(25-33-27-58-36-19-10-9-17-34(33)36)63-52(76)45(31(5)67)66-46(70)35(56)18-11-13-21-54/h6-10,15-17,19,27,29-31,35,37-41,44-45,58,67H,11-14,18,20-26,28,54-56H2,1-5H3,(H2,57,68)(H,59,71)(H,60,69)(H,61,73)(H,62,72)(H,63,76)(H,64,75)(H,65,74)(H,66,70)(H,77,78)/t31?,35-,37-,38-,39-,40-,41-,44-,45-/m0/s1	WHBUXTUEHGNOOE-LLSUIQEISA-N	C53H81N13O12	KTWGKNLVF	1092.29010		chebi:25676		pmid	25674793;	;formula	C53H81N13O12
chebi:6559				lucumin		YYYCJNDALLBNEG-DZMQVIFMSA-N	O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11+,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1	427.40250	(2R)-phenyl{[6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyl]oxy}acetonitrile	C19H25NO10	Lucumine	Lucumin				cas	1392-28-5;	;beilstein	63928;	;kegg	C08335;	;knapsack	C00001449;	;formula	C19H25NO10
chebi:85431				1,2-dipalmitoyl-sn-glycero-3-phosphoethanol		C37H73O8P	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC)OC(=O)CCCCCCCCCCCCCCC	(2R)-3-{[ethoxy(hydroxy)phosphoryl]oxy}-2-(hexadecanoyloxy)propyl hexadecanoate	1,2-dipalmitoylphosphatidylethanol	UYHAERNXVVKSCT-PGUFJCEWSA-N	InChI=1S/C37H73O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-36(38)42-33-35(34-44-46(40,41)43-6-3)45-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h35H,4-34H2,1-3H3,(H,40,41)/t35-/m1/s1	1,2-dipalmitoyl-sn-phosphatidylethanol	1,2-dihexadecanoylphosphatidylethanol	1,2-hexadecanoyl-sn-glycero-3-phosphoethanol	676.94450		chebi:85429		reaxys	1718213;	;formula	C37H73O8P
chebi:97178				(3S,6aS,8R,10aS)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		490.550	CN1CCN(CC1)C(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)NC4=CC5=C(C=C4)OCO5)O	C24H34N4O7	InChI=1S/C24H34N4O7/c1-26-6-8-27(9-7-26)23(30)11-18-3-4-19-22(35-18)14-32-13-17(29)12-28(19)24(31)25-16-2-5-20-21(10-16)34-15-33-20/h2,5,10,17-19,22,29H,3-4,6-9,11-15H2,1H3,(H,25,31)/t17-,18+,19-,22+/m0/s1	QICYWJCDSALLPT-LMVRJCEZSA-N				lincs	LSM-8557;	;formula	C24H34N4O7
chebi:16927		chebi:45721	chebi:21861	chebi:7406	chebi:12660		L-saccharopine		L-Saccharopine	InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1	N-[(5S)-5-amino-5-carboxypentyl]-L-glutamic acid	epsilon-N-(L-Glutar-2-yl)-L-lysine	C11H20N2O6	Saccharopine	ZDGJAHTZVHVLOT-YUMQZZPRSA-N	N-[(S)-5-Amino-5-carboxypentyl]-L-glutamic acid	N6-(L-1,3-Dicarboxypropyl)-L-lysine	N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O	276.28630				wikipedia	Saccharopine;	;pdbechem	SHR;	;kegg	C00449;	;hmdb	HMDB00279;	;formula	C11H20N2O6;	;cas	997-68-2;	;pmid	22862918	22449979;	;metacyc	SACCHAROPINE;	;knapsack	C00007227;	;reaxys	3063139
chebi:94627				(5S,5aS,8aS,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one		InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15-,20-,21-,22-,24-,25-,26-,27-,29+/m1/s1	C29H32O13	588.558	C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O	VJJPUSNTGOMMGY-GGDFOFTDSA-N				lincs	LSM-5572;	;formula	C29H32O13
chebi:59893				(Z)-3-aminoacrylic acid		InChI=1S/C3H5NO2/c4-2-1-3(5)6/h1-2H,4H2,(H,5,6)/b2-1-	C3H5NO2	YTLYLLTVENPWFT-UPHRSURJSA-N	87.07730	3-aminoacrylic acid	aminoacrylic acid	(2Z)-3-aminoprop-2-enoic acid	N\\C=C/C(O)=O		chebi:79020		formula	C3H5NO2
chebi:35541				5alpha-cardanolide		5alpha-cardanolide	AQARKTASOBROAE-FEUTXHOWSA-N	344.53074	C23H36O2	InChI=1S/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16+,17-,18+,19+,20-,22-,23+/m0/s1	[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C		chebi:35543		formula	C23H36O2
chebi:85944				2-methylpentadecenoyl-CoA		2-methylpentadecenoyl-coenzyme A		chebi:33184	chebi:51006	chebi:25271		
chebi:74592				(12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA		3-oxo-C30:6(omega-3)-CoA	C51H80N7O18P3S	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(12Z,15Z,18Z,21Z,24Z,27Z)-3-ketotriacontahexaenoyl-coenzyme A	(12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-coenzyme A	InChI=1S/C51H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,37-38,40,44-46,50,62-63H,4,7,10,13,16,19,22-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t40-,44-,45-,46+,50-/m1/s1	1204.20300	(12Z,15Z,18Z,21Z,24Z,27Z)-3-ketotriacontahexaenoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriconta-12,15,18,21,24,27-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	all-cis-(omega-3)-3-oxotriacontahexaenoyl-CoA	BFUZZODUNWZTTG-OOTIUQQPSA-N		chebi:15489	chebi:61910	chebi:51006		formula	C51H80N7O18P3S
chebi:132076				N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]glycinate		N-(15-S)-hydroperoxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl-glycine	N-[15(S)-HPETE]-glycinate	392.510	N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl]glycinate	C22H34NO5	BBMKNIXRDCQCME-RQYADBJFSA-M	C(CCC)C[C@@H](\\C=C\\C=C/C/C=C\\C/C=C\\CCCC(NCC([O-])=O)=O)OO	{[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]amino}acetate	InChI=1S/C22H35NO5/c1-2-3-13-16-20(28-27)17-14-11-9-7-5-4-6-8-10-12-15-18-21(24)23-19-22(25)26/h4-5,8-11,14,17,20,27H,2-3,6-7,12-13,15-16,18-19H2,1H3,(H,23,24)(H,25,26)/p-1/b5-4-,10-8-,11-9-,17-14+/t20-/m0/s1	N-[15(S)-HPETE]-Gly(1-)		chebi:35757		pmid	17493578;	;formula	C22H34NO5
chebi:131122				1-[(1S,2aR,8bR)-1-(hydroxymethyl)-2-(3-pyridinylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoro-1-propanone		C20H20F3N3O2	MLJFMAHJLRFJJA-YQVWRLOYSA-N	391.388	InChI=1S/C20H20F3N3O2/c21-20(22,23)8-18(28)26-11-16-19(14-5-1-2-6-15(14)26)17(12-27)25(16)10-13-4-3-7-24-9-13/h1-7,9,16-17,19,27H,8,10-12H2/t16-,17+,19+/m0/s1	C1[C@H]2[C@H]([C@H](N2CC3=CN=CC=C3)CO)C4=CC=CC=C4N1C(=O)CC(F)(F)F				lincs	LSM-42670;	;formula	C20H20F3N3O2
chebi:125721				[(3aS,4R,9bS)-1-[(2-methoxyphenyl)methyl]-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		C28H28N2O2	InChI=1S/C28H28N2O2/c1-32-27-10-6-5-9-22(27)18-30-16-15-23-26(19-31)29-25-14-13-21(17-24(25)28(23)30)12-11-20-7-3-2-4-8-20/h2-10,13-14,17,23,26,28-29,31H,15-16,18-19H2,1H3/t23-,26-,28-/m0/s1	MENQJJQMXIRPEC-WSHBGFIESA-N	COC1=CC=CC=C1CN2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C#CC5=CC=CC=C5)N[C@H]3CO	424.535				lincs	LSM-37290;	;formula	C28H28N2O2
chebi:38614				flufenerim		363.73759	InChI=1S/C15H14ClF4N3O/c1-9(17)13-12(16)14(23-8-22-13)21-7-6-10-2-4-11(5-3-10)24-15(18,19)20/h2-5,8-9H,6-7H2,1H3,(H,21,22,23)	flufenerim	GJEREQYJIQASAW-UHFFFAOYSA-N	CC(F)c1ncnc(NCCc2ccc(OC(F)(F)F)cc2)c1Cl	C15H14ClF4N3O	5-chloro-6-(1-fluoroethyl)-N-{2-[4-(trifluoromethoxy)phenyl]ethyl}pyrimidin-4-amine				cas	170015-32-4;	;formula	C15H14ClF4N3O
chebi:76687				(2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-CoA		AXFJADSOKDNKNX-BRRBPCAFSA-N	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-coenzyme A	C57H92N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-2,18,21,24,27,30,33-heptaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	1272.36300	InChI=1S/C57H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,36-37,44-46,50-52,56,67-68H,4,7,10,13,16,19,22-35,38-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,37-36+/t46-,50-,51-,52+,56-/m1/s1		chebi:61910	chebi:51006		formula	C57H92N7O17P3S
chebi:64827				2,6-dimethylbenzoic acid		InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)	C9H10O2	HCBHQDKBSKYGCK-UHFFFAOYSA-N	Cc1cccc(C)c1C(O)=O	150.17450	2,6-dimethylbenzoic acid	2,6-dimethylbenzene carboxylic acid		chebi:64810		cas	632-46-2;	;reaxys	1863791;	;formula	C9H10O2
chebi:99430				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl	480.964	InChI=1S/C22H25ClN2O6S/c1-32(28,29)25-15-6-7-19-17(8-15)18-9-16(30-20(12-26)22(18)31-19)10-21(27)24-11-13-2-4-14(23)5-3-13/h2-8,16,18,20,22,25-26H,9-12H2,1H3,(H,24,27)/t16-,18-,20+,22+/m1/s1	LWPDCVYPXSZOFH-MDRHQERFSA-N	C22H25ClN2O6S		chebi:35358		lincs	LSM-10809;	;formula	C22H25ClN2O6S
chebi:126972				LSM-38535		ZJDDJVCOZFKVQY-YWUUFRFPSA-N	InChI=1S/C29H35N3O5/c1-31-14-13-23-10-12-26(35-3)27(37-23)19-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23-,26+,27+/m1/s1	CN1CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC	505.606	C29H35N3O5		chebi:24995		lincs	LSM-38535;	;formula	C29H35N3O5
chebi:105947				2-[(4-methylphenyl)sulfonylamino]acetic acid (2-oxo-3-oxolanyl) ester		C13H15NO6S	CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)OC2CCOC2=O	InChI=1S/C13H15NO6S/c1-9-2-4-10(5-3-9)21(17,18)14-8-12(15)20-11-6-7-19-13(11)16/h2-5,11,14H,6-8H2,1H3	FXHQSACKEFQWDT-UHFFFAOYSA-N	313.328		chebi:46874		lincs	LSM-17308;	;formula	C13H15NO6S
chebi:84726				UDP-N-acetyl-alpha-D-muramoyl-L-alanine		InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22+/m0/s1	C23H36N4O20P2	uridine-5'-diphosphate-N-acetylmuramoyl-L-alanine	UDP-N-acetylmuramoyl-L-alanine	uridine 5'-(3-{2-acetylamino-3-O-[2-(L-alaninocarboxy)ethyl]-2-deoxy-alpha-D-glucopyranosyl}dihydrogen diphosphate)	750.49430	NTMMCWJNQNKACG-KBKUWGQMSA-N	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O		chebi:16932		pdbechem	UMA;	;kegg	C01212;	;reaxys	27512867;	;formula	C23H36N4O20P2;	;metacyc	CPD0-1456
chebi:119248				LSM-30697		531.644	ULNLJDUAQDCMRA-DKGMKSHISA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	C31H37N3O5	InChI=1S/C31H37N3O5/c1-21-17-34(22(2)19-35)30(36)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-39-29(21)18-33(3)31(37)32-24-13-15-25(38-4)16-14-24/h5-16,21-22,29,35H,17-20H2,1-4H3,(H,32,37)/t21-,22+,29+/m0/s1				lincs	LSM-30697;	;formula	C31H37N3O5
chebi:21236				L-arginine amide		L-2-amino-5-guanidinovaleramide	ULEBESPCVWBNIF-BYPYZUCNSA-N	L-Arm	2-(S)-amino-5-guanidinopentanoic acid amide	InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/t4-/m0/s1	173.21620	N[C@@H](CCCNC(N)=N)C(N)=O	L-arginine amide	L-argininamide	C6H15N5O		chebi:22475		pdbechem	AAR;	;pmid	17434637	17037930	21270994	22678933;	;formula	C6H15N5O;	;reaxys	1725405
chebi:83432				CD532		InChI=1S/C26H25F3N8O/c27-26(28,29)17-6-3-7-20(14-17)33-25(38)32-19-10-8-18(9-11-19)31-24-30-13-12-22(35-24)34-23-15-21(36-37-23)16-4-1-2-5-16/h3,6-16H,1-2,4-5H2,(H2,32,33,38)(H3,30,31,34,35,36,37)	GBMIFBVLJSCVJT-UHFFFAOYSA-N	1-[4-({4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)phenyl]-3-[3-(trifluoromethyl)phenyl]urea	CD-532	C26H25F3N8O	FC(F)(F)c1cccc(NC(=O)Nc2ccc(Nc3nccc(Nc4cc([nH]n4)C4CCCC4)n3)cc2)c1	CD 532	522.52490				pdbechem	CJ5;	;pmid	25175806;	;formula	C26H25F3N8O
chebi:92950				2-[(2-cyclopropylphenoxy)methyl]-4,5-dihydro-1H-imidazole		C13H16N2O	216.279	InChI=1S/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10H,5-9H2,(H,14,15)	YAORIDZYZDUZCM-UHFFFAOYSA-N	C1CC1C2=CC=CC=C2OCC3=NCCN3		chebi:35618		lincs	LSM-3204;	;formula	C13H16N2O
chebi:16379		chebi:3769	chebi:12418	chebi:20879		Co-methyl-Co-5-hydroxybenzimidazolylcob(III)amide		Co-methyl-Co-5-hydroxybenzimidazolylcob(III)amide	NC(=O)CC[C@@H]1C2=[N+]3[Co-3]456([N+]7=C([C@H](C(C)(C)C7=C2)CCC(N)=O)C(C)=C2N4[C@H]([C@@H]([C@]2(CCC(NC[C@@H](C)OP(=O)(O[C@H]2[C@H]([C@@H](n4c7c(cc(O)cc7)[n+]5c4)O[C@@H]2CO)O)[O-])=O)C)CC(N)=O)[C@]2([C@@](CC(N)=O)([C@@H](C(=[N+]62)C(C)=C3[C@]1(CC(N)=O)C)CCC(N)=O)C)C)C	InChI=1S/C60H86N13O15P.CH3.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);1H3;/q;;+2/p-2/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1	C61H87CoN13O15P	VPKSATWUTVJDMY-CXCINMATSA-L	1332.32850		chebi:23341		kegg	C04665;	;formula	C61H87CoN13O15P
chebi:100408				N-[(2R,3S,6R)-6-[2-[4-(2-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C24H25FN4O5/c25-18-4-2-1-3-17(18)20-12-29(28-27-20)10-9-16-6-7-19(23(13-30)34-16)26-24(31)15-5-8-21-22(11-15)33-14-32-21/h1-5,8,11-12,16,19,23,30H,6-7,9-10,13-14H2,(H,26,31)/t16-,19+,23+/m1/s1	C24H25FN4O5	RQZDEGSLOUOYBH-ICPLQIHGSA-N	468.478	C1C[C@@H]([C@@H](O[C@H]1CCN2C=C(N=N2)C3=CC=CC=C3F)CO)NC(=O)C4=CC5=C(C=C4)OCO5				lincs	LSM-11783;	;formula	C24H25FN4O5
chebi:346954				octyltrimethylammonium bromide		N,N,N-trimethyloctan-1-aminium bromide	N,N,N-Trimethyl-1-octanaminium bromide	n-Octyltrimethylammonium bromide	C11H26BrN	[Br-].CCCCCCCC[N+](C)(C)C	XCOHAFVJQZPUKF-UHFFFAOYSA-M	InChI=1S/C11H26N.BrH/c1-5-6-7-8-9-10-11-12(2,3)4;/h5-11H2,1-4H3;1H/q+1;/p-1	252.23500	Octalone				beilstein	3628448;	;cas	2083-68-3;	;pmid	6196640	11254292	10669577;	;formula	C11H26BrN;	;reaxys	3628448
chebi:87531				prenyl-FMNH2		LPYXQZQRAPEQHK-YWGCOLQPSA-N	Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C3=NC(=O)NC(=O)C3N3CCC(C)(C)c(c1C)c23	1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,9,10,11,11a-hexahydro-1H,7H-quinolino[1,8-fg]pteridin-7-yl)-D-ribitol	prenylated FMNH2	C22H31N4O9P	526.47670	prenylated reduced flavin mononucleotide	InChI=1S/C22H31N4O9P/c1-10-7-12-16-15(11(10)2)22(3,4)5-6-25(16)17-19(23-21(31)24-20(17)30)26(12)8-13(27)18(29)14(28)9-35-36(32,33)34/h7,13-14,17-18,27-29H,5-6,8-9H2,1-4H3,(H,24,30,31)(H2,32,33,34)/t13-,14+,17?,18-/m0/s1		chebi:24041		metacyc	CPD-18260;	;formula	C22H31N4O9P;	;pmid	26083754	26083748
chebi:83902				N-(2-hydroxytetracosanoyl)-(3-O-sulfo-D-galactosyl)sphingosine(1-)		N-(2-hydroxy-tetracosanoyl)-(3-O-sulfo-D-galactosyl)-sphing-4-enine	(2S,3R,4E)-3-hydroxy-2-[(2-hydroxtetracosanoyl)amino]octadec-4-en-1-yl 3-O-sulfonato-D-galactopyranoside	3-O-sulfo-D-galactosyl-N-(2-hydroxylignoceroyl)sphing-4-enine(1-)	QTTLKKFUOJQIRB-UDGPQZKOSA-M	InChI=1S/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/p-1/b36-34+/t40-,41+,42?,43+,44-,45+,46-,48?/m0/s1	2-OH-C24 galactosylceramide sulfate	C48H92NO12S	907.30900	CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC		chebi:83875		formula	C48H92NO12S
chebi:69793				Lavaudioside A		ZQSZAICEWGUNLB-JVPRIAKJSA-N	InChI=1S/C31H42O18/c1-12-20(47-22(38)5-3-13-2-4-16(34)17(35)6-13)7-14-15(29(44)45-11-19(37)25(40)24(39)18(36)8-32)10-46-30(23(12)14)49-31-28(43)27(42)26(41)21(9-33)48-31/h2-6,10,12,14,18-21,23-28,30-37,39-43H,7-9,11H2,1H3/b5-3+/t12-,14-,18-,19-,20+,21-,23-,24-,25-,26-,27+,28-,30+,31+/m1/s1	C31H42O18	702.65440	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@]2([H])C[C@H](OC(=O)\\C=C\\c3ccc(O)c(O)c3)[C@@H](C)[C@@]12[H]				pmid	21568305;	;formula	C31H42O18
chebi:51593				3,5-dibromopyridine		C5H3Br2N	InChI=1S/C5H3Br2N/c6-4-1-5(7)3-8-2-4/h1-3H	236.89206	Brc1cncc(Br)c1	3,5-dibromopyridine	SOSPMXMEOFGPIM-UHFFFAOYSA-N		chebi:51592		cas	625-92-3;	;beilstein	108477;	;formula	C5H3Br2N
chebi:93397				5-[(2-pyridinylamino)methyl]-8-quinolinol		C15H13N3O	InChI=1S/C15H13N3O/c19-13-7-6-11(12-4-3-9-17-15(12)13)10-18-14-5-1-2-8-16-14/h1-9,19H,10H2,(H,16,18)	FEKDIEXJLUWHRY-UHFFFAOYSA-N	C1=CC=NC(=C1)NCC2=C3C=CC=NC3=C(C=C2)O	251.284				lincs	LSM-3786;	;formula	C15H13N3O
chebi:82926				beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphinganine		LacCer(d18:0)	C31H58NO13R	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyldihydrosphingosine		chebi:79208		pmid	19036716;	;formula	C31H58NO13R
chebi:80730				Coronatine		319.39540	CC[C@H]1C[C@@]1(NC(=O)C1=C[C@H](CC)C[C@H]2[C@@H]1CCC2=O)C(O)=O	C18H25NO4	FMGBNISRFNDECK-CZSBRECXSA-N	InChI=1S/C18H25NO4/c1-3-10-7-13-12(5-6-15(13)20)14(8-10)16(21)19-18(17(22)23)9-11(18)4-2/h8,10-13H,3-7,9H2,1-2H3,(H,19,21)(H,22,23)/t10-,11+,12+,13+,18+/m1/s1		chebi:51569		cas	62251-96-1;	;kegg	C16790;	;knapsack	C00000367;	;formula	C18H25NO4
chebi:126246				LSM-37812		356.503	HPOHRDWPCZRFFC-PCCBWWKXSA-N	C22H32N2O2	InChI=1S/C22H32N2O2/c1-4-6-16-9-11-17(12-10-16)21-19(23-20(21)14-25)13-24(15(2)3)22(26)18-7-5-8-18/h4,6,9-12,15,18-21,23,25H,5,7-8,13-14H2,1-3H3/t19-,20-,21+/m0/s1	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N[C@H]2CO)CN(C(C)C)C(=O)C3CCC3				lincs	LSM-37812;	;formula	C22H32N2O2
chebi:96474				N-[[(4S,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		C28H38N2O7S2	PIKMQEDGBFJLCE-IZVMNLJQSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)[C@@H](C)CO	InChI=1S/C28H38N2O7S2/c1-20-17-30(21(2)19-31)39(34,35)28-14-13-23(22-9-6-5-7-10-22)15-26(28)37-27(20)18-29(3)38(32,33)25-12-8-11-24(16-25)36-4/h8-9,11-16,20-21,27,31H,5-7,10,17-19H2,1-4H3/t20-,21-,27-/m0/s1	578.744		chebi:35358		lincs	LSM-7853;	;formula	C28H38N2O7S2
chebi:3391				carbazole		carbazole	C12H9N	Carbazole				cas	86-74-8;	;kegg	C08060;	;formula	C12H9N
chebi:75215				sodium molybdate (anhydrous)		MoNa2O4	disodium tetraoxomolybdate	TVXXNOYZHKPKGW-UHFFFAOYSA-N	InChI=1S/Mo.2Na.4O/q;2*+1;;;2*-1	sodium molybdate	[Na+].[Na+].[O-][Mo]([O-])(=O)=O	sodium dioxido(dioxo)molybdenum	Natriummolybdat	Disodium molybdate	sodium orthomolybdate	Sodium molybdate(VI)	205.92000	Molybdic acid, disodium salt	sodium molybdate (anh.)	Na2MoO4				cas	7631-95-0;	;wikipedia	Sodium_molybdate;	;kegg	C15455;	;reaxys	11323078;	;formula	MoNa2O4
chebi:59776				D-glyceraldehyde 3-phosphate(2-)		LXJXRIRHZLFYRP-VKHMYHEASA-L	C3H5O6P	InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2/t3-/m0/s1	[H]C(=O)[C@H](O)COP([O-])([O-])=O	(2R)-2-hydroxy-3-oxopropyl phosphate	D-glyceraldehyde 3-phosphate	D-glyceraldehyde 3-phosphate dianion	168.04200				beilstein	6139851;	;formula	C3H5O6P
chebi:104710				1-(4-fluorophenyl)-3-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC	C29H41FN4O5	544.659	QNMRQELCDYNENZ-GMAGDTKFSA-N	InChI=1S/C29H41FN4O5/c1-19-17-34(20(2)18-35)28(36)25-15-24(33-29(37)32-23-10-8-22(30)9-11-23)12-13-26(25)39-21(3)7-5-6-14-38-27(19)16-31-4/h8-13,15,19-21,27,31,35H,5-7,14,16-18H2,1-4H3,(H2,32,33,37)/t19-,20+,21+,27+/m1/s1		chebi:24995		lincs	LSM-16073;	;formula	C29H41FN4O5
chebi:125310				4-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)-1-piperidinecarboxamide		358.460	C18H22N4O2S	InChI=1S/C18H22N4O2S/c1-12(23)20-14-6-8-22(9-7-14)18(24)21-16-11-13(4-5-15(16)19)17-3-2-10-25-17/h2-5,10-11,14H,6-9,19H2,1H3,(H,20,23)(H,21,24)	YDUSCKFRHARVGP-UHFFFAOYSA-N	CC(=O)NC1CCN(CC1)C(=O)NC2=C(C=CC(=C2)C3=CC=CS3)N				lincs	LSM-36781;	;formula	C18H22N4O2S
chebi:33156				heptacene		c1ccc2cc3cc4cc5cc6cc7ccccc7cc6cc5cc4cc3cc2c1	InChI=1S/C30H18/c1-2-6-20-10-24-14-28-18-30-16-26-12-22-8-4-3-7-21(22)11-25(26)15-29(30)17-27(28)13-23(24)9-19(20)5-1/h1-18H	378.46392	KDEZIUOWTXJEJK-UHFFFAOYSA-N	C30H18	heptacene		chebi:35297		wikipedia	Heptacene;	;beilstein	2295681;	;reaxys	2295681;	;formula	C30H18
chebi:67695				(+)-(5E,12E,2S,3S,4S,9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-15-ol-14-one		(1aR,2E,4aR,6S,7S,7aS,8E,11aS)-4a-hydroxy-1,1,3,6,9-pentamethyl-4-oxo-1a,4,4a,5,6,7,7a,10,11,11a-decahydro-1H-cyclopenta[a]cyclopropa[f][11]annulen-7-yl (2E)-3-phenylprop-2-enoate	448.59370	C29H36O4	NQXSTPNIDYJOBI-YUPKHPILSA-N	InChI=1S/C29H36O4/c1-18-11-13-22-23(28(22,4)5)16-19(2)27(31)29(32)17-20(3)26(24(29)15-18)33-25(30)14-12-21-9-7-6-8-10-21/h6-10,12,14-16,20,22-24,26,32H,11,13,17H2,1-5H3/b14-12+,18-15+,19-16+/t20-,22-,23+,24-,26-,29+/m0/s1	C[C@H]1C[C@@]2(O)[C@@H](\\C=C(C)\\CC[C@H]3[C@@H](\\C=C(C)\\C2=O)C3(C)C)[C@H]1OC(=O)\\C=C\\c1ccccc1		chebi:36087		reaxys	26278282;	;formula	C29H36O4;	;pmid	21534583
chebi:113133				3,5-dimethoxy-N-[(2-phenylethylamino)-sulfanylidenemethyl]benzamide		C18H20N2O3S	HOFANOOJUWSYHI-UHFFFAOYSA-N	344.430	InChI=1S/C18H20N2O3S/c1-22-15-10-14(11-16(12-15)23-2)17(21)20-18(24)19-9-8-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H2,19,20,21,24)	COC1=CC(=CC(=C1)C(=O)NC(=S)NCCC2=CC=CC=C2)OC		chebi:51681		lincs	LSM-24544;	;formula	C18H20N2O3S
chebi:58328				D-allose 6-phosphate(2-)		C6H11O9P	[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O	258.11990	D-allose 6-phosphate dianion	InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5-,6+/m0/s1	D-allose 6-phosphate	6-O-phosphonato-D-allose	VFRROHXSMXFLSN-BGPJRJDNSA-L				formula	C6H11O9P
chebi:67920				comosusol A		InChI=1S/C16H22O3/c1-11(2)5-6-12-9-14(17)10-13(15(12)18)7-8-16(3,4)19/h5,7-10,17-19H,6H2,1-4H3/b8-7-	C16H22O3	262.34410	2-[(1Z)-3-Hydroxy-3-methyl-1-buten-1-yl]-6-(3-methyl-2-buten-1-yl)-1,4-benzenediol	CC(C)=CCc1cc(O)cc(c1O)\\C=C/C(C)(C)O	NJQQRKVXFYIZIH-FPLPWBNLSA-N				pmid	21348445;	;formula	C16H22O3
chebi:7943				Paucin		C23H32O10	GUDGKGBWXIZDPA-ZOWPBZTMSA-N	Paucin	468.495	InChI=1S/C23H32O10/c1-9-5-13-12(10(2)21(29)31-13)7-23(4)16(25)6-14(17(9)23)32-22-20(28)19(27)18(26)15(33-22)8-30-11(3)24/h9,12-15,17-20,22,26-28H,2,5-8H2,1,3-4H3/t9-,12-,13-,14+,15-,17-,18-,19+,20-,22-,23-/m1/s1	C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1[C@H](CC2=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O		chebi:37667		cas	26836-43-1;	;kegg	C09525;	;knapsack	C00003346;	;formula	C23H32O10
chebi:64045				amisulpride		amisulpridum	369.47900	InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)	4-Amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-2-methoxybenzamide	NTJOBXMMWNYJFB-UHFFFAOYSA-N	4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide	4-Amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-o-anisamide	amisulprida	amisulpride	C17H27N3O4S	Aminosultopride	CCN1CCCC1CNC(=O)c1cc(c(N)cc1OC)S(=O)(=O)CC		chebi:22702		wikipedia	Amisulpride;	;lincs	LSM-1669;	;kegg	D07310;	;hmdb	HMDB15633;	;formula	C17H27N3O4S;	;drugbank	DB06288;	;cas	71675-85-9;	;patent	US4401822	BE872585;	;pmid	22059694	21852060	21886905	21888613	22035899	22121864	22250612	21845006	21822161	21746752	21176108	21647545	21663752	22241281	21969105;	;reaxys	6876191
chebi:34895				Norethynodrel		Norethynodrel	C20H26O2	InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1	298.420	ICTXHFFSOAJUMG-SLHNCBLASA-N	C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C#C		chebi:35789		cas	68-23-5;	;lincs	LSM-3807;	;kegg	D05207	C14249;	;formula	C20H26O2
chebi:91282				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc		InChI=1S/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-50-37(81)31(75)22(66)12(2-58)90-50)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1	GlcNAc (Man)8b	C56H95NO46	alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosamine	1518.335	Mana1-2Mana1-6(Mana1-3)Mana1-6(Mana1-2Mana1-2Mana1-3)Manb1-4GlcNAcb	FJKCEKRHXRNRNK-YPMFQPMPSA-N	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O)NC(=O)C)O	alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc	alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc				pmid	23591838;	;formula	C56H95NO46;	;reaxys	27413981
chebi:73042				O-[(2E)-hexenedioyl]carnitine		trans-2-hexenedioylcarnitine	287.30890	3-{[(2E)-5-carboxypent-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate	C13H21NO6	XBOISISLTCYSPV-FNORWQNLSA-N	InChI=1S/C13H21NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h5,7,10H,4,6,8-9H2,1-3H3,(H-,15,16,17,18)/b7-5+	(2E)-hexenedioylcarnitine	3-{[(2E)-5-carboxypent-2-enoyl]oxy}-4-(trimethylammonio)butanoate	C[N+](C)(C)CC(CC([O-])=O)OC(=O)\\C=C\\CCC(O)=O		chebi:17387		pmid	23315938;	;formula	C13H21NO6
chebi:97422				LSM-8801		C30H36N2O4	488.619	WRXJNAGTDQYTEO-UETOGOEVSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC(=CC=C4)O)[C@@H](C)CO	InChI=1S/C30H36N2O4/c1-21-16-32(22(2)19-33)30(35)28-14-7-6-13-27(28)26-12-5-4-10-24(26)20-36-29(21)18-31(3)17-23-9-8-11-25(34)15-23/h4-15,21-22,29,33-34H,16-20H2,1-3H3/t21-,22+,29-/m1/s1				lincs	LSM-8801;	;formula	C30H36N2O4
chebi:59660				[5-fluoro-1-(4-isopropylbenzylidene)-2-methylinden-3-yl]acetic acid		QCXBVGNDRYQVJO-GRSHGNNSSA-N	InChI=1S/C22H21FO2/c1-13(2)16-6-4-15(5-7-16)10-19-14(3)20(12-22(24)25)21-11-17(23)8-9-18(19)21/h4-11,13H,12H2,1-3H3,(H,24,25)/b19-10-	336.39930	CC(C)c1ccc(cc1)\\C=C1\\C(C)=C(CC(O)=O)c2cc(F)ccc12	C22H21FO2	K-80003	[(1Z)-5-fluoro-1-(4-isopropylbenzylidene)-2-methyl-1H-inden-3-yl]acetic acid				pmid	20541701;	;formula	C22H21FO2
chebi:31409				Clemizole hydrochloride		Allercur	C19H21ClN3.Cl	Clemizole hydrochloride	Reactrol				cas	1163-36-6;	;kegg	D01705;	;formula	C19H21ClN3.Cl
chebi:112085				N-[(4R,7R,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)COC)C	KQGPOQXVBLOFLH-JXXFODFXSA-N	485.596	C22H35N3O7S	InChI=1S/C22H35N3O7S/c1-7-33(28,29)23-17-8-9-19-18(10-17)22(27)24(4)12-20(31-6)15(2)11-25(16(3)13-32-19)21(26)14-30-5/h8-10,15-16,20,23H,7,11-14H2,1-6H3/t15-,16-,20-/m1/s1		chebi:24995		lincs	LSM-23498;	;formula	C22H35N3O7S
chebi:15616		chebi:18574	chebi:10894	chebi:220	chebi:13065		(3S,5S)-3,5-diaminohexanoic acid		C[C@H](N)C[C@H](N)CC(O)=O	(3S,5S)-3,5-diaminohexanoic acid	C6H14N2O2	InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m0/s1	L-erythro-3,5-diaminohexanoic acid	(3S,5S)-3,5-diaminocaproic acid	NGDLSXMSQYUVSJ-WHFBIAKZSA-N	146.18764		chebi:33706	chebi:35987		kegg	C01186;	;formula	C6H14N2O2
chebi:94377				(2S,3R,4S,5S)-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol		C19H37N5O7	447.527	InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9?,10-,11+,12+,13-,14+,15-,16+,17?,18+,19-/m1/s1	URWAJWIAIPFPJE-ZOZJWRQMSA-N	C[C@]1(CO[C@H]([C@@H]([C@@H]1NC)O)O[C@@H]2[C@H](C[C@H]([C@@H]([C@@H]2O)OC3C(CC=C(O3)CN)N)N)N)O				lincs	LSM-5048;	;formula	C19H37N5O7
chebi:58048				L-asparagine zwitterion		(2S)-2-ammonio-3-carbamoylpropanoate	L-asparagine	132.11790	NC(=O)C[C@H]([NH3+])C([O-])=O	(2S)-4-amino-2-ammonio-4-oxobutanoate	C4H8N2O3	(2S)-2-azaniumyl-3-carbamoylpropanoate	InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1	(2S)-4-amino-2-azaniumyl-4-oxobutanoate	DCXYFEDJOCDNAF-REOHCLBHSA-N				metacyc	ASN;	;formula	C4H8N2O3
chebi:72602				guanadrel(1+)		C10H20N3O2	InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)/p+1	amino[(1,4-dioxaspiro[4.5]dec-2-ylmethyl)amino]methaniminium	214.28470	HPBNRIOWIXYZFK-UHFFFAOYSA-O	NC(=[NH2+])NCC1COC2(CCCCC2)O1		chebi:60251		formula	C10H20N3O2
chebi:112697				N-[3-[butyl(ethyl)amino]propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4-piperidinecarboxamide		C25H34FN5OS	CCCCN(CC)CCCNC(=O)C1CCN(CC1)C2=NC=NC3=C2SC4=CC=CC(=C43)F	471.636	InChI=1S/C25H34FN5OS/c1-3-5-13-30(4-2)14-7-12-27-25(32)18-10-15-31(16-11-18)24-23-22(28-17-29-24)21-19(26)8-6-9-20(21)33-23/h6,8-9,17-18H,3-5,7,10-16H2,1-2H3,(H,27,32)	IWTJJTJNJCWHLK-UHFFFAOYSA-N				lincs	LSM-24107;	;formula	C25H34FN5OS
chebi:71864				phosphatidylethanolamine O-40:4 zwitterion		782.1247	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	C45H84NO7P		chebi:68488		formula	C45H84NO7P
chebi:91386				N-[3-fluoro-4-[(7-methoxy-4-quinolinyl)oxy]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-4-pyrazolecarboxamide		CC1=C(C(=O)N(N1CC(C)(C)O)C2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)OC4=C5C=CC(=CC5=NC=C4)OC)F	UYMSIPINLJNNOU-UHFFFAOYSA-N	C31H29FN4O5	556.585	InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(21-8-6-5-7-9-21)35(19)18-31(2,3)39)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(40-4)11-12-23(25)26/h5-17,39H,18H2,1-4H3,(H,34,37)				lincs	LSM-1113;	;formula	C31H29FN4O5
chebi:130380				2-(dimethylamino)-1-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(pyridin-4-ylmethyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		InChI=1S/C25H31N5O3/c1-28(2)12-22(32)30-15-25(16-30)14-29(11-17-6-8-26-9-7-17)21(13-31)24-23(25)19-5-4-18(33-3)10-20(19)27-24/h4-10,21,27,31H,11-16H2,1-3H3/t21-/m0/s1	449.546	CN(C)CC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=NC=C5	OCJWVYYATIBFAT-NRFANRHFSA-N	C25H31N5O3				lincs	LSM-41929;	;formula	C25H31N5O3
chebi:99970				(2R,3S,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile		C22H26N2O3	COCC(=O)N1[C@@H]([C@H]([C@@H]1C#N)C2=CC=C(C=C2)C#CCC3CCCC3)CO	InChI=1S/C22H26N2O3/c1-27-15-21(26)24-19(13-23)22(20(24)14-25)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,14-15H2,1H3/t19-,20+,22-/m0/s1	366.454	FOQJOAXBJHEYGA-VWPQPMDRSA-N				lincs	LSM-11349;	;formula	C22H26N2O3
chebi:81939				Pebulate		C10H21NOS	CCCCN(CC)C(=O)SCCC	203.34500	SGEJQUSYQTVSIU-UHFFFAOYSA-N	InChI=1S/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3		chebi:32876		cas	1114-71-2;	;kegg	C18755;	;formula	C10H21NOS
chebi:28791		chebi:6018	chebi:40885	chebi:24896		isoglutamic acid		Isoglutamic acid	beta-Aminoglutaric acid	beta-Glutamic acid	NC(CC(O)=O)CC(O)=O	3-Aminoglutaric acid	3-Aminoglutarate	C5H9NO4	BBJIPMIXTXKYLZ-UHFFFAOYSA-N	3-Aminopentanedioic acid	3-azanylpentanedioic acid	InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)	147.12930	3-aminopentanedioic acid		chebi:35692		cas	1948-48-7;	;pdbechem	B3D;	;kegg	C05574;	;formula	C5H9NO4;	;beilstein	1765430;	;patent	NZ533595	NZ563229;	;pmid	14283681;	;reaxys	1765430
chebi:84651				(R)-oleoylcarnitine		Oleoylcarnitine	oleoyl-L-carnitine	(3R)-3-{[(9Z)-octadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoate	O-(9Z)-octadecenoyl-(R)-carnitine	Acylcarnitine C18:1	425.64500	(R)-[(9Z)-octadecenoyl]carnitine	InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-/t23-/m1/s1	(9Z)-octadecenoyl-L-carnitine	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	C25H47NO4	IPOLTUVFXFHAHI-WHIOSMTNSA-N		chebi:75659	chebi:133446		cas	38677-66-6;	;hmdb	HMDB05065;	;pmid	24036283	25032255	22978602	20538056;	;formula	C25H47NO4
chebi:68600				beta-Asp-Leu		InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-8(13)4-6(11)9(14)15/h5-7H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1	L-beta-aspartyl-L-leucine	CC(C)C[C@H](NC(=O)C[C@H](N)C(O)=O)C(O)=O	C10H18N2O5	L-beta-Asp-L-Leu	246.26030	IYJILWQAFPUBHP-BQBZGAKWSA-N		chebi:46761		pmid	22770225;	;formula	C10H18N2O5;	;reaxys	7997012
chebi:133711				5alpha-androstane-3beta,17beta-diol monosulfate(1-)		5alpha-androstane-3beta,17beta-diol monosulfate anion		chebi:59696		
chebi:50288				sapphyrin PCI-2051		ODODIHYPNIFHFG-VMJTVULPSA-N	InChI=1S/C74H115N7O16/c1-13-55-56(14-2)66-52-70-62(22-20-28-97-74(83)81(25-31-90-43-47-94-39-35-86-11)26-32-91-44-48-95-40-36-87-12)54(8)64(76-70)50-68-58(16-4)60(18-6)72(79-68)71-59(17-5)57(15-3)67(78-71)49-63-53(7)61(69(75-63)51-65(55)77-66)21-19-27-96-73(82)80(23-29-88-41-45-92-37-33-84-9)24-30-89-42-46-93-38-34-85-10/h49-52,77-79H,13-48H2,1-12H3/b63-49-,64-50-,65-51-,66-52-,67-49-,68-50-,69-51-,70-52-,72-71-	C74H115N7O16	CCc1c(CC)c2cc3nc(cc4[nH]c(c(CC)c4CC)c4[nH]c(cc5nc(cc1[nH]2)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c5C)c(CC)c4CC)c(C)c3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC	1358.74248	[(6Z,11Z,15Z,20Z)-3,4,13,14,23,24-hexaethyl-8,19-dimethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropane-3,1-diyl bis(bis{2-[2-(2-methoxyethoxy)ethoxy]ethyl}carbamate)				formula	C74H115N7O16
chebi:123392				4-[[4-(dimethylamino)-7,7-dimethyl-6,8-dihydropyrimido[4,5-b][1,4]benzothiazin-9-yl]amino]butanoic acid		C18H25N5O2S	WSFNMZBBWZWOCD-UHFFFAOYSA-N	InChI=1S/C18H25N5O2S/c1-18(2)8-11(19-7-5-6-13(24)25)15-12(9-18)22-14-16(23(3)4)20-10-21-17(14)26-15/h10,19H,5-9H2,1-4H3,(H,24,25)	CC1(CC(=C2C(=NC3=C(N=CN=C3S2)N(C)C)C1)NCCCC(=O)O)C	375.490				lincs	LSM-34834;	;formula	C18H25N5O2S
chebi:127666				[(3aR,4R,9bR)-8-(3-methoxyphenyl)-1-[(1-methyl-4-imidazolyl)sulfonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		C23H26N4O4S	CN1C=C(N=C1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CC(=CC=C5)OC)N[C@H]3CO	CSGQIFMBSMLAAS-RZFNWQHOSA-N	InChI=1S/C23H26N4O4S/c1-26-12-22(24-14-26)32(29,30)27-9-8-18-21(13-28)25-20-7-6-16(11-19(20)23(18)27)15-4-3-5-17(10-15)31-2/h3-7,10-12,14,18,21,23,25,28H,8-9,13H2,1-2H3/t18-,21+,23-/m1/s1	454.544				lincs	LSM-39223;	;formula	C23H26N4O4S
chebi:109321				6-[amino(methyl)amino]-N2,N4-diethyl-1,3,5-triazine-2,4-diamine		CCNC1=NC(=NC(=N1)N(C)N)NCC	C8H17N7	211.268	InChI=1S/C8H17N7/c1-4-10-6-12-7(11-5-2)14-8(13-6)15(3)9/h4-5,9H2,1-3H3,(H2,10,11,12,13,14)	GHAXSYPBTJDEFE-UHFFFAOYSA-N				lincs	LSM-20719;	;formula	C8H17N7
chebi:66787				seco-Pseudopteroxazole		HXPRVILAXUEVFC-ZMSDIMECSA-N	C21H29NO	InChI=1S/C21H29NO/c1-13(2)7-6-8-14(3)17-10-9-15(4)19-18(17)11-16(5)20-21(19)23-12-22-20/h7,11-12,14-15,17H,6,8-10H2,1-5H3/t14-,15+,17+/m0/s1	311.46110	(6R,9R)-4,9-Dimethyl-6-[(2S)-6-methyl-5-hepten-2-yl]-6,7,8,9-tetrahydronaphtho[2,1-d][1,3]oxazole	[H][C@@]1(CC[C@@H](C)c2c1cc(C)c1ncoc21)[C@@H](C)CCC=C(C)C				pmid	10822593;	;formula	C21H29NO
chebi:63166				leukotriene D4(1-)		CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C(=O)NCC([O-])=O)[C@@H](O)CCCC([O-])=O	leukotriene D4 anion	S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxylato-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteinylglycinate	(5S,6R,7E,9E,11Z,14Z)-6-({(2R)-2-amino-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-5-hydroxyicosa-7,9,11,14-tetraenoate	495.65300	YEESKJGWJFYOOK-IJHYULJSSA-M	leukotriene D4	leukotriene D4 monoanion	InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/p-1/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1	C25H39N2O6S		chebi:62942		formula	C25H39N2O6S
chebi:129768				(8S,9R,10S)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		COC1=CC=CC=C1NC(=O)N2CCCCN3[C@H](C2)[C@H]([C@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	C30H32N4O3	WYTFSBUXHVGTCT-LSMIHOHGSA-N	InChI=1S/C30H32N4O3/c1-37-28-10-3-2-9-25(28)32-30(36)33-15-4-5-16-34-26(19-33)29(27(34)20-35)23-13-11-22(12-14-23)24-8-6-7-21(17-24)18-31/h2-3,6-14,17,26-27,29,35H,4-5,15-16,19-20H2,1H3,(H,32,36)/t26-,27-,29-/m1/s1	496.601		chebi:18379		lincs	LSM-41319;	;formula	C30H32N4O3
chebi:62455				germanicol		germanicol	[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(C)(C)C=C21	(3beta)-olean-18-en-3-ol	olean-18-en-3beta-ol	InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-24,31H,9-18H2,1-8H3/t20-,22+,23-,24+,27-,28+,29-,30-/m1/s1	5alpha-olean-18-en-3beta-ol	QMUXVPRGNJLGRT-PNTWTTAKSA-N	C30H50O	426.71740		chebi:35681		cas	465-02-1;	;reaxys	2063474;	;metacyc	GERMANICOL;	;formula	C30H50O;	;pmid	18597440	17803686
chebi:126701				LSM-38264		InChI=1S/C28H39N3O5/c1-30-14-11-21-8-10-24(34-3)25(36-21)18-35-23-9-7-20(17-29)15-22(23)27(33)31(2)19-28(16-26(30)32)12-5-4-6-13-28/h7,9,15,21,24-25H,4-6,8,10-14,16,18-19H2,1-3H3/t21-,24-,25-/m1/s1	CN1CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CC4(CCCCC4)CC1=O)C)OC	UQIOGDUGITZYBI-NQHRYMMQSA-N	C28H39N3O5	497.627		chebi:35618		lincs	LSM-38264;	;formula	C28H39N3O5
chebi:95363				(2S,3R,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		InChI=1S/C19H22N2O/c20-12-17-19(18(13-22)21-17)16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h8-11,14,17-19,21-22H,1-5,13H2/t17-,18-,19-/m1/s1	C19H22N2O	ANDSQWRABKLSGR-GUDVDZBRSA-N	C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@H](N[C@@H]3C#N)CO	294.391				lincs	LSM-6742;	;formula	C19H22N2O
chebi:103075				LSM-14420		InChI=1S/C27H32N2O5S2/c1-19-15-29(20(2)17-30)27(31)24-12-7-6-11-23(24)22-10-5-4-9-21(22)18-34-25(19)16-28(3)36(32,33)26-13-8-14-35-26/h4-14,19-20,25,30H,15-18H2,1-3H3/t19-,20-,25-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CS4)[C@@H](C)CO	C27H32N2O5S2	YEGLVGBFCXLPBD-RLSLOFABSA-N	528.687				lincs	LSM-14420;	;formula	C27H32N2O5S2
chebi:89440				3-Methyl sulfolene		C5H8O2S	3-methyl-2,5-dihydro-1$l^{6}-thiophene-1,1-dione	InChI=1S/C5H8O2S/c1-5-2-3-8(6,7)4-5/h2H,3-4H2,1H3	132.182	FAYFWMOSHFCQPG-UHFFFAOYSA-N	C1S(CC=C1C)(=O)=O				hmdb	HMDB59667;	;pmid	24023812	19244436;	;formula	C5H8O2S
chebi:72996				Ac-Gln-D-Phe-His-D-Pro		N-ACETYL-L-GLN-D-PHE-L-HIS-D-PRO-OH	N(2)-acetyl-L-glutaminyl-D-phenylalanyl-L-histidyl-D-proline	BZZVBFKDTTVYCE-LNRXMEIDSA-N	569.60950	InChI=1S/C27H35N7O7/c1-16(35)31-19(9-10-23(28)36)24(37)32-20(12-17-6-3-2-4-7-17)25(38)33-21(13-18-14-29-15-30-18)26(39)34-11-5-8-22(34)27(40)41/h2-4,6-7,14-15,19-22H,5,8-13H2,1H3,(H2,28,36)(H,29,30)(H,31,35)(H,32,37)(H,33,38)(H,40,41)/t19-,20+,21-,22+/m0/s1	Ac-QfHp-OH	CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(O)=O	C27H35N7O7		chebi:48030		pdb	1MCB	1MCS;	;pmid	8346191;	;formula	C27H35N7O7
chebi:80627				5'-Deoxy-5-fluorocytidine		245.20770	C9H12FN3O4	InChI=1S/C9H12FN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/t3-,5-,6-,8-/m1/s1	C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(N)nc1=O	YSNABXSEHNLERR-ZIYNGMLESA-N				kegg	C16635;	;formula	C9H12FN3O4
chebi:29183		chebi:15191	chebi:10694		tRNA(Val)		transfer RNA-Val	valine tRNA	C15H21N5O10PR(C5H8O6PR)n	tRNA(Val)		chebi:17843		kegg	C01653;	;formula	C15H21N5O10PR(C5H8O6PR)n
chebi:112245				1-(5-bromo-2-pyridinyl)-3-(2-methoxy-5-methylphenyl)urea		336.184	YQLUTFOWIIIASF-UHFFFAOYSA-N	InChI=1S/C14H14BrN3O2/c1-9-3-5-12(20-2)11(7-9)17-14(19)18-13-6-4-10(15)8-16-13/h3-8H,1-2H3,(H2,16,17,18,19)	CC1=CC(=C(C=C1)OC)NC(=O)NC2=NC=C(C=C2)Br	C14H14BrN3O2				lincs	LSM-23657;	;formula	C14H14BrN3O2
chebi:87133				7-methyl-GTP(3-)		534.18480	InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p-3/t4-,6-,7-,10-/m1/s1	m(7)GTP(3-)	C11H15N5O14P3	C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	7-methyl-GTP	DKVRNHPCAOHRSI-KQYNXXCUSA-K				metacyc	CPD0-2552;	;formula	C11H15N5O14P3
chebi:59609				diclofenac beta-D-glucosiduronic acid		1-O-({2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)-beta-D-glucopyranuronic acid	JXIKYYSIYCILNG-HBWRTXEVSA-N	InChI=1S/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)/t15-,16-,17+,18-,20+/m0/s1	diclofenac glucuronide	diclofenac acyl glucuronide	C20H19Cl2NO8	472.27300	O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl		chebi:15341	chebi:23697	chebi:25384		beilstein	8521474;	;pmid	17123753;	;formula	C20H19Cl2NO8
chebi:102167				N-\{4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl\}-1,3-benzothiazol-2-amine		377.508	InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)	SNFYYXUGUBUECJ-UHFFFAOYSA-N	C1=C(C=CC(=C1)C(C(CC)CC)N2C=NC=N2)NC=3SC4=C(N3)C=CC=C4	C21H23N5S	N-{4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine				formula	C21H23N5S
chebi:64833				6-kestotriose		OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	6-kestotriose	6-kestose	(Fruf)2 (Glc)1	ODEHMIGXGLNAKK-OESPXIITSA-N	InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1	504.43710	C18H32O16	beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl alpha-D-glucopyranoside				cas	562-68-5;	;kegg	G02540;	;metacyc	6-KESTOSE;	;formula	C18H32O16;	;reaxys	64012
chebi:61874				N(6)-(L-homocysteinyl)-L-lysyl-L-alanine		InChI=1S/C13H26N4O4S/c1-8(13(20)21)17-12(19)9(14)4-2-3-6-16-11(18)10(15)5-7-22/h8-10,22H,2-7,14-15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t8-,9-,10-/m0/s1	C[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCS)C(O)=O	C13H26N4O4S	N(epsilon)-Hcy-Lys-Ala	QAVAJALPZPZBJL-GUBZILKMSA-N	N(6)-(L-homocysteinyl)-L-lysyl-L-alanine	Nepsilon-Hcy-LysAla	334.43500		chebi:47923		pmid	15131313;	;formula	C13H26N4O4S
chebi:129890				(1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-2-[1-oxo-2-(2-pyridinyl)ethyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		InChI=1S/C25H23FN4O3/c26-16-6-5-8-18(12-16)28-25(33)29-14-21-24(19-9-1-2-10-20(19)29)22(15-31)30(21)23(32)13-17-7-3-4-11-27-17/h1-12,21-22,24,31H,13-15H2,(H,28,33)/t21-,22+,24+/m1/s1	C25H23FN4O3	446.474	PJKYSCCIDOXZLC-GPXNEJASSA-N	C1[C@@H]2[C@@H]([C@@H](N2C(=O)CC3=CC=CC=N3)CO)C4=CC=CC=C4N1C(=O)NC5=CC(=CC=C5)F				lincs	LSM-41441;	;formula	C25H23FN4O3
chebi:2696				Anacardic acid		348.520	ADFWQBGTDJIESE-UHFFFAOYSA-N	InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)	Anacardic acid	C22H36O3	CCCCCCCCCCCCCCCc1cccc(O)c1C(O)=O		chebi:24676		cas	16611-84-0;	;lincs	LSM-6320;	;kegg	C10759;	;knapsack	C00002635;	;formula	C22H36O3
chebi:30385				tribromobis(triethylphosphane)nickel		tribromidobis(triethylphosphorus)nickel	tribromidobis(triethylphosphane)nickel	C12H30Br3NiP2	WRNLWKOMPKNQJK-UHFFFAOYSA-K	InChI=1S/2C6H15P.3BrH.Ni/c2*1-4-7(5-2)6-3;;;;/h2*4-6H2,1-3H3;3*1H;/q;;;;;+3/p-3	534.71952	CC[P-](CC)(CC)[Ni++](Br)(Br)(Br)[P-](CC)(CC)CC	[NiBr3(PEt3)2]				gmelin	696854	219663;	;formula	C12H30Br3NiP2;	;molbase	46
chebi:40083				(2R)-N-hydroxy-2-[(3S)-3-methyl-3-\{4-[(2-methylquinolin-4-yl)methoxy]phenyl\}-2-oxopyrrolidin-1-yl]propanamide		YDMIPBHQKFOFQW-NSYGIPOTSA-N	(2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide	InChI=1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1	C[C@@H](N1CC[C@](C)(C1=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO	C25H27N3O4	(2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE	433.49970		chebi:74223	chebi:24650		beilstein	9298132;	;drugbank	DB07145;	;pdbechem	541;	;formula	C25H27N3O4
chebi:124374				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		BCKUAPRXEALVIM-DRGJWEBESA-N	565.662	InChI=1S/C30H39N5O6/c1-18-14-35(19(2)17-36)29(37)25-13-23(31-30(38)32-28-20(3)33-41-21(28)4)9-12-26(25)40-27(18)16-34(5)15-22-7-10-24(39-6)11-8-22/h7-13,18-19,27,36H,14-17H2,1-6H3,(H2,31,32,38)/t18-,19-,27-/m1/s1	C30H39N5O6	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO				lincs	LSM-35816;	;formula	C30H39N5O6
chebi:37099				(R)-3-hydroxyoctanoic acid		(R)-beta-hydroxyoctanoic acid	(3R)-3-hydroxyoctanoic acid	160.21084	CCCCC[C@@H](O)CC(O)=O	(R)-beta-OH-caprylic acid	(R)-beta-hydroxycaprylic acid	(R)-3-OH octanoic acid	(R)-beta-OH-octanoic acid	(R)-3-hydroxycaprylic acid	InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1	C8H16O3	(3R)-3-hydroxy-octanoic acid	NDPLAKGOSZHTPH-SSDOTTSWSA-N	(R)-3-OH-caprylic acid		chebi:37098	chebi:85678		beilstein	1722648;	;pmid	20400568	17206818;	;formula	C8H16O3;	;lipid_maps_instance	LMFA01050314
chebi:111786				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	InChI=1S/C28H34F3N3O6/c1-17-12-34(18(2)15-35)27(37)21-11-20(32-26(36)8-9-28(29,30)31)5-7-22(21)40-25(17)14-33(3)13-19-4-6-23-24(10-19)39-16-38-23/h4-7,10-11,17-18,25,35H,8-9,12-16H2,1-3H3,(H,32,36)/t17-,18-,25-/m0/s1	565.582	IMDFAXAHWGRKQV-RPPIVITFSA-N	C28H34F3N3O6				lincs	LSM-23199;	;formula	C28H34F3N3O6
chebi:18183		chebi:12153	chebi:2113	chebi:20619	chebi:44704		5-oxo-L-proline		Pyroglutamic acid	C5H7NO3	5-Pyrrolidone-2-carboxylic acid	(S)-pyroglutamic acid	129.11400	OC(=O)[C@@H]1CCC(=O)N1	InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1	PYROGLUTAMIC ACID	(S)-(-)-2-pyrrolidone-5-carboxylic acid	L-5-Pyrrolidone-2-carboxylic acid	ODHCTXKNWHHXJC-VKHMYHEASA-N	(2S)-5-oxopyrrolidine-2-carboxylic acid	L-Pyroglutamic acid	pidolic acid	5-Oxo-L-proline	(-)-2-pyrrolidone-5-carboxylic acid	5-oxo-L-proline	Pyroglutamate		chebi:16010	chebi:83822		wikipedia	Pyroglutamic_acid;	;pdbechem	PCA;	;kegg	C01879;	;formula	C5H7NO3;	;beilstein	5251861	82132;	;metacyc	5-OXOPROLINE;	;ymdb	YMDB00107;	;reaxys	82132;	;cas	98-79-3;	;hmdb	HMDB00267;	;knapsack	C00007403;	;gmelin	1125330;	;drugbank	DB03088;	;pmid	22619187	22560249	17439666
chebi:71340				beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->4)]-[beta-D-GlcpNAc-(1->6)]-D-GlcpNAc		C32H54N4O21	GlcNAcb1-6(GlcNAcb1-4)(GlcNAcb1-3)GlcNAc	830.78540	GlcNAcbeta1-3(GlcNAcbeta1-4)(GlcNAcbeta1-6)GlcNAc	beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->4)]-[beta-D-GlcNAc-(1->6)]-D-GlcNAc	GlcNAcbeta1-6(GlcNAcbeta1-4)(GlcNAcbeta1-3)GlcNAc	N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-[N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-D-glucosamine	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	InChI=1S/C32H54N4O21/c1-9(40)33-17-24(47)21(44)13(5-37)53-30(17)51-8-16-27(56-31-18(34-10(2)41)25(48)22(45)14(6-38)54-31)28(20(29(50)52-16)36-12(4)43)57-32-19(35-11(3)42)26(49)23(46)15(7-39)55-32/h13-32,37-39,44-50H,5-8H2,1-4H3,(H,33,40)(H,34,41)(H,35,42)(H,36,43)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29?,30-,31+,32+/m1/s1	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-glucopyranose	NPDPTVOAXHIGFY-ZNUYISGPSA-N				pmid	19443021	25568069;	;formula	C32H54N4O21
chebi:9391				talampicillin		SOROUYSPFADXSN-SUWVAFIASA-N	3-oxo-1,3-dihydro-2-benzofuran-1-yl (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	C24H23N3O6S	Talampicillin	InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20-,23?/m1/s1	481.52100	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC1OC(=O)c2ccccc12		chebi:51212		cas	47747-56-8;	;patent	US3860579	DE228012	US3951954;	;lincs	LSM-1304;	;kegg	C13978	D02201	D08557	C11751;	;formula	C24H23N3O6S
chebi:66923				(2-nitrophenoxy)acetic acid		InChI=1S/C8H7NO5/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)	C8H7NO5	TYHHDWAHJRRYCU-UHFFFAOYSA-N	OC(=O)COc1ccccc1[N+]([O-])=O	(2-nitrophenoxy)acetic acid	o-nitrophenoxy acetic acid	197.14490		chebi:35618	chebi:25384		cas	1878-87-1;	;pmid	1650428;	;formula	C8H7NO5
chebi:29174		chebi:10683	chebi:15179		tRNA(Ile)		tRNA(Ile)	transfer RNA-Ile	C15H21N5O10PR(C5H8O6PR)n	isoleucine tRNA		chebi:17843		kegg	C01644;	;formula	C15H21N5O10PR(C5H8O6PR)n
chebi:110596				N-[(4S,7R,8R)-5-[(4-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		LJEPJNUBINCHMU-UZEJHQAJSA-N	471.565	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)F	InChI=1S/C26H34FN3O4/c1-17-13-30(14-20-6-8-21(27)9-7-20)18(2)16-34-24-11-10-22(28-19(3)31)12-23(24)26(32)29(4)15-25(17)33-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)/t17-,18+,25+/m1/s1	C26H34FN3O4		chebi:24995		lincs	LSM-22041;	;formula	C26H34FN3O4
chebi:60317				thiolactone		thiolactones		chebi:51277		formula	
chebi:58719				primary fluorescent chlorophyll catabolite(2-)		InChI=1S/C35H39N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21,23,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/q-1/p-1/b31-29-/t17-,21-,23?/m0/s1	3-{(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-5-id-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoate	[H]C(=O)c1[nH]c(Cc2[nH]c3\\C([C-](C(=O)OC)C(=O)c3c2C)=C2/N=C(CC3NC(=O)C(C=C)=C3C)[C@@H](C)[C@@H]2CCC([O-])=O)c(CC)c1C	VHQSFNUIHPNTMW-LRYVNUGJSA-M	626.69880	C35H38N4O7				formula	C35H38N4O7
chebi:95166				4-[(3R,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid		SMEROWZSTRWXGI-IENBECQSSA-N	C24H40O3	376.574	CC(CCC(=O)O)[C@H]1CCC2[C@@]1(CCC3C2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C	InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15?,16-,17-,18?,19-,20?,21?,23+,24-/m1/s1		chebi:3098		lincs	LSM-6441;	;formula	C24H40O3
chebi:85228				N-icosanoyl-sn-glycero-3-phosphoethanolamine(1-)		CCCCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO	PWCYQOOJUCZCAO-XMMPIXPASA-M	(2R)-2,3-dihydroxypropyl 2-(icosanoylamino)ethyl phosphate	C25H51NO7P	InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)26-20-21-32-34(30,31)33-23-24(28)22-27/h24,27-28H,2-23H2,1H3,(H,26,29)(H,30,31)/p-1/t24-/m1/s1	N-eicosanoyl-sn-glycero-3-phosphoethanolamine	508.64930		chebi:85225		pmid	16818490;	;formula	C25H51NO7P
chebi:21347				L-lanthionine		(R)-S-(2-amino-2-carboxyethyl)-L-cysteine	(R,R)-2,6-diamino-4-thiaheptanedioic acid	(R,R)-3,3'-thiobis-(2-aminopropanoic acid)	InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1	DWPCPZJAHOETAG-IMJSIDKUSA-N	L-lanthionine	N[C@@H](CSC[C@H](N)C(O)=O)C(O)=O	208.23500	(2R,2'R)-3,3'-sulfanediylbis(2-aminopropanoic acid)	3,3'-thiobis-L-alanine	C6H12N2O4S	(R,R)-bis(2-amino-2-carboxyethyl)sulfide		chebi:25013	chebi:83822		wikipedia	Lanthionine;	;cas	922-55-4;	;metacyc	CPD-3736;	;formula	C6H12N2O4S
chebi:41011				(3R)-3-amino-4-hydroxybutanoic acid		N[C@@H](CO)CC(O)=O	C4H9NO3	119.11920	BUZICZZQJDLXJN-GSVOUGTGSA-N	(3R)-3-amino-4-hydroxybutanoic acid	InChI=1S/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1		chebi:35868	chebi:33706		pdbechem	B3S;	;reaxys	2689327;	;formula	C4H9NO3
chebi:85801				heparosan D-glucuronic acid		[4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpN-(1->]n	0.0	(C12H19NO10)nH2O				formula	(C12H19NO10)nH2O
chebi:110955				4,4,4-trifluoro-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CNC	InChI=1S/C26H40F3N3O5/c1-17-15-32(18(2)16-33)25(35)21-13-20(31-24(34)10-11-26(27,28)29)8-9-22(21)37-19(3)7-5-6-12-36-23(17)14-30-4/h8-9,13,17-19,23,30,33H,5-7,10-12,14-16H2,1-4H3,(H,31,34)/t17-,18-,19-,23+/m0/s1	QBUCHBBMZJBUJI-KEXUJGGDSA-N	C26H40F3N3O5	531.609		chebi:24995		lincs	LSM-22399;	;formula	C26H40F3N3O5
chebi:115667				N-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-pyrazolyl]-5-(2-furanyl)-3-isoxazolecarboxamide		CMVSDEZYOMTDLW-UHFFFAOYSA-N	CC1=C(C(=NN1CC2=CC=C(C=C2)F)C)NC(=O)C3=NOC(=C3)C4=CC=CO4	C20H17FN4O3	InChI=1S/C20H17FN4O3/c1-12-19(13(2)25(23-12)11-14-5-7-15(21)8-6-14)22-20(26)16-10-18(28-24-16)17-4-3-9-27-17/h3-10H,11H2,1-2H3,(H,22,26)	380.373				lincs	LSM-27124;	;formula	C20H17FN4O3
chebi:22569				anthocyanidin glucoside		anthocyanidin glucosides		chebi:71583		formula	
chebi:126846				cyclopropyl-[(1R)-1-(hydroxymethyl)-7-methoxy-1'-[(2-methoxyphenyl)methyl]-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)CC5=CC=CC=C5OC)C(=O)C6CC6)CO	475.580	C28H33N3O4	InChI=1S/C28H33N3O4/c1-29-22-12-20(34-2)10-11-21(22)25-26(29)23(14-32)31(27(33)18-8-9-18)17-28(25)15-30(16-28)13-19-6-4-5-7-24(19)35-3/h4-7,10-12,18,23,32H,8-9,13-17H2,1-3H3/t23-/m0/s1	GPKISOQNMJYSOP-QHCPKHFHSA-N				lincs	LSM-38409;	;formula	C28H33N3O4
chebi:15045				riboflavin cyclic 4',5'-phosphate		C17H19N4O8P	10-{(2S,3S)-2,3-dihydroxy-3-[(4R)-2-hydroxy-2-oxido-1,3,2-dioxaphospholan-4-yl]propyl}-7,8-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione	Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C[C@H](O)[C@H](O)[C@H]3COP(O)(=O)O3)c2cc1C	cyclic flavin mononucleotide	InChI=1S/C17H19N4O8P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(24)20-17(25)19-15)5-11(22)14(23)12-6-28-30(26,27)29-12/h3-4,11-12,14,22-23H,5-6H2,1-2H3,(H,26,27)(H,20,24,25)/t11-,12+,14-/m0/s1	cyclic FMN	cFMN	CVZKYDYRJQYYDJ-SCRDCRAPSA-N	438.32850		chebi:24041		kegg	C16071;	;hmdb	HMDB59614;	;metacyc	CPD-12658;	;formula	C17H19N4O8P;	;reaxys	65486
chebi:32773				D-tyrosinate(1-)		InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1/t8-/m1/s1	N[C@H](Cc1ccc(O)cc1)C([O-])=O	C9H10NO3	OUYCCCASQSFEME-MRVPVSSYSA-M	D-tyrosinate(1-)	hydrogen D-tyrosinate	(2R)-2-amino-3-(4-hydroxyphenyl)propanoate	D-tyrosine monoanion	180.18064		chebi:32784		gmelin	1484464;	;formula	C9H10NO3
chebi:43835				(3R,4R)-1-\{6-[3-(methylsulfonyl)phenyl]pyrimidin-4-yl\}-4-(2,4,5-trifluorophenyl)piperidin-3-amine		C22H21F3N4O2S	GOBIXGZJSMAOFV-QRWLVFNGSA-N	(3R,4R)-1-{6-[3-(methylsulfonyl)phenyl]pyrimidin-4-yl}-4-(2,4,5-trifluorophenyl)piperidin-3-amine	(3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE	462.48911	InChI=1S/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/t15-,20+/m1/s1	[H]N([H])[C@@]1([H])C([H])([H])N(c2nc([H])nc(c2[H])-c2c([H])c([H])c([H])c(c2[H])S(=O)(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])c1c([H])c(F)c(F)c([H])c1F				pdbechem	MA9;	;formula	C22H21F3N4O2S
chebi:108420				3-bromo-7-hydroxy-4,8-dimethyl-1-benzopyran-2-one		CUZVPTYKIQMJDT-UHFFFAOYSA-N	269.091	CC1=C(C(=O)OC2=C1C=CC(=C2C)O)Br	InChI=1S/C11H9BrO3/c1-5-7-3-4-8(13)6(2)10(7)15-11(14)9(5)12/h3-4,13H,1-2H3	C11H9BrO3				lincs	LSM-19796;	;formula	C11H9BrO3
chebi:80164				Hydroxyspheroidenone		InChI=1S/C41H60O3/c1-33(21-14-23-35(3)25-16-27-37(5)29-18-32-40(7,8)43)19-12-13-20-34(2)22-15-24-36(4)26-17-28-38(6)30-31-39(42)41(9,10)44-11/h12-15,17,19-24,26-28,30-31,43H,16,18,25,29,32H2,1-11H3/b13-12+,21-14+,22-15+,26-17+,31-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+	600.91330	COC(C)(C)C(=O)\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CCCC(C)(C)O	RUIGAJAIJJUKFM-PZWPVEARSA-N	C41H60O3				kegg	C15905;	;formula	C41H60O3
chebi:123497				N-[(2S,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]propanamide		InChI=1S/C18H24F2N2O4/c1-2-17(24)22-15-4-3-14(26-16(15)10-23)8-18(25)21-9-11-5-12(19)7-13(20)6-11/h5-7,14-16,23H,2-4,8-10H2,1H3,(H,21,25)(H,22,24)/t14-,15+,16+/m0/s1	370.392	CCC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CC(=O)NCC2=CC(=CC(=C2)F)F	BITJSMRNWQFMEI-ARFHVFGLSA-N	C18H24F2N2O4				lincs	LSM-34939;	;formula	C18H24F2N2O4
chebi:131571				3'-L-phenylalanyl-AMP		InChI=1S/C19H23N6O8P/c20-11(6-10-4-2-1-3-5-10)19(27)33-15-12(7-31-34(28,29)30)32-18(14(15)26)25-9-24-13-16(21)22-8-23-17(13)25/h1-5,8-9,11-12,14-15,18,26H,6-7,20H2,(H2,21,22,23)(H2,28,29,30)/t11-,12+,14+,15+,18+/m0/s1	3'-O-L-phenylalanyl-AMP	NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CC=4C=CC=CC4)N)=O)[C@H]3O	3'-O-L-phenylalanyladenosine 5'-(dihydrogen phosphate)	494.396	C19H23N6O8P	3'-phenylalanyl-AMP	3'-O-L-phenylalanyladenosine 5'-monophosphate	3'-O-phenylalanyl-AMP	DITNEQHUTYSTHA-URQYDQELSA-N		chebi:37096	chebi:46874		reaxys	1199127;	;formula	C19H23N6O8P
chebi:79281				(3R)-3,14-dihydroxymyristic acid		InChI=1S/C14H28O4/c15-11-9-7-5-3-1-2-4-6-8-10-13(16)12-14(17)18/h13,15-16H,1-12H2,(H,17,18)/t13-/m1/s1	OCCCCCCCCCCC[C@@H](O)CC(O)=O	260.36970	(3R)-3,14-dihydroxytetradecanoic acid	JJUKFGURSFBQSG-CYBMUJFWSA-N	C14H28O4		chebi:15904	chebi:61355	chebi:10615	chebi:35972		formula	C14H28O4
chebi:38030				L-mannitol		C6H14O6	OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	L-mannitol	FBPFZTCFMRRESA-BXKVDMCESA-N	InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m0/s1	182.17180		chebi:29864		cas	643-01-6;	;beilstein	1721907;	;pmid	17336832	22515886;	;formula	C6H14O6;	;reaxys	1721907
chebi:66403				moromycin A		786.81690	InChI=1S/C43H46O14/c1-18-26(44)10-12-33(51-18)55-29-11-13-34(52-20(29)3)57-43(5)16-22-6-7-24-36(35(22)28(46)17-43)39(48)25-9-8-23(38(47)37(25)40(24)49)30-15-31-41(21(4)50-30)56-42-32(54-31)14-27(45)19(2)53-42/h6-10,12,18-21,29-34,41-42,47H,11,13-17H2,1-5H3/t18-,19-,20-,21+,29-,30+,31+,32-,33-,34-,41+,42-,43+/m0/s1	YXQYFVURWVZIMD-CZMJNFCQSA-N	C43H46O14	[H][C@]1(O[C@@H](C)C(=O)C=C1)O[C@H]1CC[C@@H](O[C@H]1C)O[C@@]1(C)CC(=O)c2c(C1)ccc1C(=O)c3c(O)c(ccc3C(=O)c21)[C@H]1C[C@@]2([H])O[C@@]3([H])CC(=O)[C@H](C)O[C@@]3([H])O[C@]2([H])[C@@H](C)O1				pmid	18666798;	;formula	C43H46O14;	;reaxys	19172515
chebi:6720				Megaphone		InChI=1S/C22H30O6/c1-7-10-22(13-16(25-3)8-9-19(22)23)14(2)20(24)15-11-17(26-4)21(28-6)18(12-15)27-5/h7-9,11-12,14,16,20,24H,1,10,13H2,2-6H3/t14-,16+,20-,22-/m1/s1	Megaphone	390.471	JCRROBQLLRCCAV-SQKDIAQBSA-N	CO[C@@H]1C[C@](CC=C)([C@H](C)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)C(=O)C=C1	C22H30O6		chebi:2571		cas	64332-37-2;	;kegg	C10690;	;knapsack	C00000588;	;formula	C22H30O6
chebi:66314				rotundifolioside A		13beta,28-epoxy-16alpha-hydroxyurs-11-en-3beta-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside	913.09610	C47H76O17	[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C=C[C@]24OC[C@@]5(CC[C@@H](C)[C@H](C)[C@@]25[H])[C@H](O)C[C@@]34C)C1(C)C	OERYSJKYOLNHAD-NCFQBMSRSA-N	InChI=1S/C47H76O17/c1-21-8-14-46-20-59-47(38(46)22(21)2)15-10-27-43(5)12-11-29(42(3,4)26(43)9-13-44(27,6)45(47,7)16-28(46)51)62-40-36(33(55)31(53)24(17-48)60-40)64-41-37(34(56)32(54)25(18-49)61-41)63-39-35(57)30(52)23(50)19-58-39/h10,15,21-41,48-57H,8-9,11-14,16-20H2,1-7H3/t21-,22+,23-,24-,25-,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,43+,44-,45+,46+,47+/m1/s1	(3beta,16alpha)-16-hydroxy-13,28-epoxyurs-11-en-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside		chebi:37407		pmid	12672986;	;formula	C47H76O17
chebi:45872				9-(6-deoxy-alpha-L-talofuranosyl)-6-methyl-9H-purine		[H]O[C@@]([H])(C([H])([H])[H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c(nc([H])nc23)C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])O[H]	280.28000	C12H16N4O4	InChI=1S/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-9(19)8(18)10(20-12)6(2)17/h3-4,6,8-10,12,17-19H,1-2H3/t6-,8-,9+,10+,12+/m0/s1	9-(6-DEOXY-ALPHA-L-TALOFURANOSYL)-6-METHYLPURINE	9-(6-deoxy-alpha-L-talofuranosyl)-6-methyl-9H-purine	XJZDIUOABWMPLZ-DSBXBFMBSA-N		chebi:26394		pdbechem	TAL;	;formula	C12H16N4O4
chebi:109612				2-anilino-5-(1H-indol-3-ylmethylidene)-4-oxo-3-thiophenecarboxylic acid ethyl ester		390.457	C22H18N2O3S	InChI=1S/C22H18N2O3S/c1-2-27-22(26)19-20(25)18(28-21(19)24-15-8-4-3-5-9-15)12-14-13-23-17-11-7-6-10-16(14)17/h3-13,23-24H,2H2,1H3	CCOC(=O)C1=C(SC(=CC2=CNC3=CC=CC=C32)C1=O)NC4=CC=CC=C4	GUBCFEMOYXCCSS-UHFFFAOYSA-N				lincs	LSM-21040;	;formula	C22H18N2O3S
chebi:15416		chebi:23922	chebi:12816	chebi:10839		ent-kaur-16-en-19-ol		C20H32O	ent-kaurenol	ent-kaur-16-en-19-ol	TUJQVRFWMWRMIO-LHYCJURKSA-N	288.46748	[H][C@]12CC[C@@]34C[C@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)CO)C(=C)C4	InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15?,16-,17+,18+,19-,20-/m1/s1				beilstein	2055313;	;formula	C20H32O
chebi:36230				beta-allolactose		C12H22O11	6-O-beta-D-galactopyranosyl-beta-D-glucopyranose	InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12-/m1/s1	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	beta-D-galactopyranosyl-(1->6)-beta-D-glucopyranose	342.29648	beta-D-Galp-(1->6)-beta-D-Glcp	DLRVVLDZNNYCBX-VHBGUFLRSA-N		chebi:36229		beilstein	4297671;	;formula	C12H22O11
chebi:96660				LSM-8039		C25H31FN4O4	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)NC3=CC=C(C=C3)F)C)[C@H](C)CO	DRXNQUOVPOKVMH-DRSNIGMVSA-N	470.537	InChI=1S/C25H31FN4O4/c1-5-6-18-11-21-23(27-12-18)34-22(16(2)13-30(24(21)32)17(3)15-31)14-29(4)25(33)28-20-9-7-19(26)8-10-20/h5-12,16-17,22,31H,13-15H2,1-4H3,(H,28,33)/t16-,17-,22-/m1/s1				lincs	LSM-8039;	;formula	C25H31FN4O4
chebi:67089				3,5,7-trioxododecanoyl-CoA		3,5,7-trioxolauroyl-coenzyme A	VHFNTMSJVWRHBO-GMHMEAMDSA-N	CCCCCC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3,5,7-trioxododecanoyl-coenzyme A	C33H52N7O20P3S	991.78700	3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(3,5,7-trioxododecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)	InChI=1S/C33H52N7O20P3S/c1-4-5-6-7-19(41)12-20(42)13-21(43)14-24(45)64-11-10-35-23(44)8-9-36-31(48)28(47)33(2,3)16-57-63(54,55)60-62(52,53)56-15-22-27(59-61(49,50)51)26(46)32(58-22)40-18-39-25-29(34)37-17-38-30(25)40/h17-18,22,26-28,32,46-47H,4-16H2,1-3H3,(H,35,44)(H,36,48)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/t22-,26-,27-,28+,32-/m1/s1	3,5,7-trioxolauroyl-CoA		chebi:15489	chebi:61907		formula	C33H52N7O20P3S
chebi:37168				iota-carrageenan		(1->4)-3,6-anhydro-2-O-sulfonato-alpha-D-galactopyranosyl-(1->3)-4-O-sulfonato-beta-D-galactopyranan	iota-carrageenans	(C12H16O15S2)n	946.77216		chebi:3435		cas	9062-07-1;	;beilstein	9964333;	;formula	(C12H16O15S2)n
chebi:102533				N-[(2S,3S)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-4-oxanecarboxamide		SLHJHGLJXJFOQY-BBTUJRGHSA-N	456.598	InChI=1S/C22H36N2O6S/c1-17(21(29-4)15-23(3)22(26)19-10-12-30-13-11-19)14-24(18(2)16-25)31(27,28)20-8-6-5-7-9-20/h5-9,17-19,21,25H,10-16H2,1-4H3/t17-,18-,21+/m0/s1	C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@@H](CN(C)C(=O)C2CCOCC2)OC	C22H36N2O6S		chebi:35358		lincs	LSM-13880;	;formula	C22H36N2O6S
chebi:30907		chebi:20369	chebi:1830		4-fumarylacetoacetic acid		200.14552	4-Fumarylacetoacetic acid	InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1+	OC(=O)CC(=O)CC(=O)\\C=C\\C(O)=O	C8H8O6	(2E)-4,6-dioxooct-2-enedioic acid	GACSIVHAIFQKTC-OWOJBTEDSA-N	Fumarylacetoacetone		chebi:36145	chebi:67265		cas	28613-33-4;	;beilstein	1726101;	;kegg	C01061;	;knapsack	C00007599;	;formula	C8H8O6
chebi:30681				osmocene		320.41640	[Os(eta(5)-C5H5)2]	C10H10Os	InChI=1S/2C5H5.Os/c2*1-2-4-5-3-1;/h2*1-5H;	osmocene	C12C3C4C5C1[Os]23451234C5C1C2C3C45	bis(eta(5)-cyclopentadienyl)osmium(II)	bis(eta(5)-cyclopentadienyl)osmium	RBPKLTFNJHKDRH-UHFFFAOYSA-N				cas	1273-81-0;	;gmelin	3752;	;formula	C10H10Os
chebi:111118				1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		572.712	C31H45FN4O5	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F	AGSKCAQZMPMVIM-UJUOIFIWSA-N	InChI=1S/C31H45FN4O5/c1-21-18-36(22(2)20-37)30(38)27-17-26(34(4)5)14-15-28(27)41-23(3)9-7-8-16-40-29(21)19-35(6)31(39)33-25-12-10-24(32)11-13-25/h10-15,17,21-23,29,37H,7-9,16,18-20H2,1-6H3,(H,33,39)/t21-,22-,23+,29+/m0/s1		chebi:24995		lincs	LSM-22561;	;formula	C31H45FN4O5
chebi:87345				1,4-diacetoxybutane		XUKSWKGOQKREON-UHFFFAOYSA-N	butane-1,4-diyl diacetate	InChI=1S/C8H14O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-6H2,1-2H3	CC(=O)OCCCCOC(C)=O	C8H14O4	174.19440	Tetramethylene diacetate		chebi:47622		cas	628-67-1;	;reaxys	1768757;	;formula	C8H14O4
chebi:74259				(17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-CoA(4-)		C32:5(omega-3)-CoA(4-)	1216.25700	InChI=1S/C53H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,40-42,46-48,52,63-64H,4,7,10,13,16,19-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	17cis,20cis,23cis,26cis,29cis-dotriacontapentanoyl-CoA(4-)	(17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-CoA	(17Z,20Z,23Z,26Z,29Z)-dotriacontapentanoyl-coenzyme A(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	UOHRTBRFHCUNEG-VDFNWWPHSA-J	C53H84N7O17P3S		chebi:77330		formula	C53H84N7O17P3S
chebi:123179				2-oxo-4-(4-propan-2-yl-1-pyridin-1-iumyl)-3H-thiazole-5-carboxaldehyde		CC(C)C1=CC=[N+](C=C1)C2=C(SC(=O)N2)C=O	BDXWHICFUGOXGI-UHFFFAOYSA-O	InChI=1S/C12H12N2O2S/c1-8(2)9-3-5-14(6-4-9)11-10(7-15)17-12(16)13-11/h3-8H,1-2H3/p+1	C12H13N2O2S	249.310		chebi:33855		lincs	LSM-34621;	;formula	C12H13N2O2S
chebi:98265				(2R,3R,3aS,9bS)-1-ethyl-N-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		491.555	CCN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC=CC=C4OC)[C@H]([C@@H]1C(=O)NCC5=CC=C(C=C5)F)CO	InChI=1S/C28H30FN3O4/c1-3-31-25-21(22(16-33)26(31)27(34)30-14-17-8-10-18(29)11-9-17)15-32-23(25)13-12-20(28(32)35)19-6-4-5-7-24(19)36-2/h4-13,21-22,25-26,33H,3,14-16H2,1-2H3,(H,30,34)/t21-,22-,25+,26-/m1/s1	C28H30FN3O4	YMOXWRNKFBHBMI-ULDOEVFSSA-N				lincs	LSM-9644;	;formula	C28H30FN3O4
chebi:133193				(S)-imazamox(1-)		C15H18N3O4	C1(=NC=C(C=C1C(=O)[O-])COC)C2=NC([C@](N2)(C)C(C)C)=O	2-[(4S)-4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]-5-(methoxymethyl)nicotinate	NUPJIGQFXCQJBK-HNNXBMFYSA-M	5-(methoxymethyl)-2-[(4S)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid	(S)-imazamox anion	304.322	2-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-5-methoxymethylnicotinate	InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)/p-1/t15-/m0/s1		chebi:35757		formula	C15H18N3O4
chebi:120135				2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		BCMJULRZXHZHRC-FDGCKHTNSA-N	C24H31N3O5	InChI=1S/C24H31N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-11,16,18,20,22,28H,12-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18-,20+,22+/m0/s1	441.521	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3OC				lincs	LSM-31578;	;formula	C24H31N3O5
chebi:67520				gardneramine-N(4)-oxide		428.47820	[H][C@]12C[C@@]3([H])[C@]45C[C@@]([H])([C@@]1([H])COC4=Nc1c(OC)cc(OC)c(OC)c51)[N+]3([O-])C\\C2=C/COC	InChI=1S/C23H28N2O6/c1-27-6-5-12-10-25(26)15-9-23-18(25)7-13(12)14(15)11-31-22(23)24-20-16(28-2)8-17(29-3)21(30-4)19(20)23/h5,8,13-15,18H,6-7,9-11H2,1-4H3/b12-5+/t13-,14-,15-,18-,23-,25?/m0/s1	KYRGYFIBUVLRAO-WBZVWLCISA-N	C23H28N2O6				pmid	21425787;	;formula	C23H28N2O6
chebi:70712				(5Z)-tetradecenoyl-CoA		975.87400	cis-5-tetradecenoyl-coenzyme A	Z-tetradec-5-enoyl-coenzyme A	cis-tetradec-5-enoyl-CoA	cis-5-tetradecenoyl-CoA	(cis-Delta(5))-tetradecanoyl-coenzyme A	cis-tetradec-5-enoyl-coenzyme A	C35H60N7O17P3S	(cis-Delta(5))-tetradecanoyl-CoA	MRVDZOHJMLTLHJ-STFCKWFXSA-N	14:1(n-9)-CoA	CCCCCCCC\\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C14:1(n-9)-CoA	Z-tetradec-5-enoyl-CoA	5Z-tetradecenoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(5Z)-tetradec-5-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	5Z-tetradecenoyl-coenzyme A	InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,22-24,28-30,34,45-46H,4-10,13-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b12-11-/t24-,28-,29-,30+,34-/m1/s1		chebi:33184	chebi:51006	chebi:85348		pmid	1326520;	;formula	C35H60N7O17P3S;	;metacyc	CPD-15436
chebi:74294				(23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoyl-CoA(4-)		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-keto-(23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA(4-)	InChI=1S/C59H100N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h8-9,11-12,14-15,17-18,45-46,48,52-54,58,70-71H,4-7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/p-4/b9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1	3-oxo-all-cis-(omega-6)-octatriacontatetraenoyl-CoA(4-)	(23Z,26Z,29Z,32Z)-3-ketooctatriacontatetraenoyl-CoA(4-)	(23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoyl-coenzyme A(4-)	C59H96N7O18P3S	3-oxo-(23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA	3-oxo-(23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA(4-)	3-oxo-C38:4(omega-6)-CoA(4-)	(23Z,26Z,29Z,32Z)-3-ketooctatriacontatetraenoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(23Z,26Z,29Z,32Z)-3-oxooctatriaconta-23,26,29,32-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	AHHDQEJMPXMIQP-WMVBGHTASA-J	1316.41600		chebi:84948	chebi:57347		formula	C59H96N7O18P3S
chebi:111208				N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-pyridinecarboxamide		350.399	InChI=1S/C17H14N6OS/c1-10-5-6-12(16-22-23-11(2)20-21-17(23)25-16)8-14(10)19-15(24)13-4-3-7-18-9-13/h3-9H,1-2H3,(H,19,24)	JEBPWJIDFWWMKB-UHFFFAOYSA-N	CC1=C(C=C(C=C1)C2=NN3C(=NN=C3S2)C)NC(=O)C4=CN=CC=C4	C17H14N6OS				lincs	LSM-22664;	;formula	C17H14N6OS
chebi:16832		chebi:14493	chebi:24984	chebi:6135		kievitone		C20H20O6	MERHMOCEIBOOMA-UHFFFAOYSA-N	kievitone	Kievitone	InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3	3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one	CC(C)=CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O	356.36920		chebi:72739		cas	40105-60-0;	;kegg	C01590;	;hmdb	HMDB34213;	;formula	C20H20O6;	;lipid_maps_instance	LMPK12050479;	;agr	IND44293716	IND23253127;	;pmid	21133423	7794275	16665944;	;knapsack	C00002541;	;metacyc	KIEVITONE-CPD
chebi:106698				2-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H34N4O6/c1-17-13-30(25(32)19-7-6-10-27-12-19)18(2)15-36-22-11-20(28-24(31)16-34-4)8-9-21(22)26(33)29(3)14-23(17)35-5/h6-12,17-18,23H,13-16H2,1-5H3,(H,28,31)/t17-,18+,23-/m0/s1	LTGSPNUZXQNZNT-IXFSTUDKSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CN=CC=C3	C26H34N4O6	498.572		chebi:24995		lincs	LSM-18056;	;formula	C26H34N4O6
chebi:30890				naphthalene-1,5-disulfonic acid		Armstrong's acid	naphthalene-1,5-disulfonic acid	XTEGVFVZDVNBPF-UHFFFAOYSA-N	C10H8O6S2	InChI=1S/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)	288.29892	OS(=O)(=O)c1cccc2c(cccc12)S(O)(=O)=O	1,5-naphthalenedisulfonic acid		chebi:36336		cas	81-04-9;	;beilstein	619838;	;gmelin	1786194;	;formula	C10H8O6S2
chebi:118010				1-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(2-methoxyphenyl)urea		InChI=1S/C28H35N3O5/c1-35-25-10-6-5-9-23(25)29-28(34)30-24-12-11-22(36-26(24)19-32)18-27(33)31-15-13-21(14-16-31)17-20-7-3-2-4-8-20/h2-12,21-22,24,26,32H,13-19H2,1H3,(H2,29,30,34)/t22-,24+,26-/m1/s1	COC1=CC=CC=C1NC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	493.596	XNNPHUWWMNRDCG-KTIWRFAQSA-N	C28H35N3O5				lincs	LSM-29459;	;formula	C28H35N3O5
chebi:58809				3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate(1-)		InChI=1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/p-1/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1	3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate anion	BKZKSSHAWFCVDU-JLIFGLSWSA-M	3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate	[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCOS([O-])(=O)=O	C24H41O7S	473.64300		chebi:59696		beilstein	11197773;	;formula	C24H41O7S
chebi:5120				fluoxymesterone		Testosterone, 9-fluoro-11beta-hydroxy-17-methyl-	11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-4-androster-3-one	C20H29FO3	9-Fluoro-11beta,17beta-dihydroxy-17-methylandrost-4-en-3-one	9alpha-Fluoro-11beta-hydroxy-17-methyltestosterone	17alpha-Methyl-9alpha-fluoro-11beta-hydroxytesterone	336.44086	9-fluoro-11beta,17beta-dihydroxy-17alpha-methylandrost-4-en-3-one	fluoxymesterone	[H][C@]1(O)C[C@@]2(C)[C@@]([H])(CC[C@]2(C)O)[C@]2([H])CCC3=CC(=O)CC[C@]3(C)[C@@]12F	fluoximesterona	fluoxymesteronum	YLRFCQOZQXIBAB-RBZZARIASA-N	InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1		chebi:47909		wikipedia	Fluoxymesterone;	;beilstein	2008796;	;kegg	D00327;	;formula	C20H29FO3;	;patent	US2813881;	;cas	76-43-7;	;drugbank	DB01185;	;lipid_maps_instance	LMST02020025
chebi:66150				(2S)-(-)-kurarinone		7,2',4'-trihydroxy-8-lavandulyl-5-methoxyflavanone	438.51280	COc1cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O[C@@H](CC(=O)c12)c1ccc(O)cc1O	(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-chromen-4-one	LTTQKYMNTNISSZ-MWTRTKDXSA-N	InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,23+/m1/s1	C26H30O6		chebi:38738	chebi:38739		kegg	C17446;	;formula	C26H30O6;	;lipid_maps_instance	LMPK12140499;	;patent	CN102018697	WO2005095375;	;pmid	21831037	10843587	22932446	23333426;	;reaxys	9739392
chebi:121517				3,5-dimethyl-4-isoxazolecarboxylic acid (3-butyl-2,6-dioxo-7-propyl-8-purinyl)methyl ester		C19H25N5O5	CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=C(ON=C3C)C)CCC	403.433	ITPCKJLTMSZYFI-UHFFFAOYSA-N	InChI=1S/C19H25N5O5/c1-5-7-9-24-16-15(17(25)21-19(24)27)23(8-6-2)13(20-16)10-28-18(26)14-11(3)22-29-12(14)4/h5-10H2,1-4H3,(H,21,25,27)				lincs	LSM-32960;	;formula	C19H25N5O5
chebi:101907				2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester		FKMAUGDURCCEJG-MMWGEVLESA-N	COC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2)O	259.299	C12H21NO5	InChI=1S/C12H21NO5/c1-16-12(15)4-9-2-3-10-11(18-9)7-17-6-8(14)5-13-10/h8-11,13-14H,2-7H2,1H3/t8-,9-,10+,11-/m0/s1				lincs	LSM-13268;	;formula	C12H21NO5
chebi:122697				1-(3-methoxyphenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		566.613	InChI=1S/C28H37F3N4O5/c1-18-15-35(12-11-28(29,30)31)19(2)17-40-24-10-9-21(14-23(24)26(36)34(3)16-25(18)39-5)33-27(37)32-20-7-6-8-22(13-20)38-4/h6-10,13-14,18-19,25H,11-12,15-17H2,1-5H3,(H2,32,33,37)/t18-,19-,25-/m1/s1	OKHOIMSGWPDIFV-MPCDZSKCSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	C28H37F3N4O5		chebi:24995		lincs	LSM-34140;	;formula	C28H37F3N4O5
chebi:34081				1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho-sn-glycerol 3-phosphate		InChI=1S/C40H78O13P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(43)53-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)35-49-39(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41H,3-16,19-36H2,1-2H3,(H,47,48)(H2,44,45,46)/b18-17-	1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol 3'-phosphate	C40H78O13P2	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)COP(O)(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	828.989	BKRKPWQBIFVASS-ZCXUNETKSA-N		chebi:29089		kegg	C13885;	;formula	C40H78O13P2
chebi:62574				bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate		InChI=1S/C12H24O17P2/c13-1-2(14)5(17)10(6(18)3(1)15)28-31(25,26)29-12-8(20)4(16)7(19)11(9(12)21)27-30(22,23)24/h1-21H,(H,25,26)(H2,22,23,24)/t1-,2-,3+,4-,5-,6-,7-,8+,9+,10-,11+,12-/m0/s1	502.25630	C12H24O17P2	(1R,2S,3S,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-[(hydroxy{[(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]cyclohexyl dihydrogen phosphate	ZFRNHZNPYSOZBU-MCUIPIIISA-N	O[C@H]1[C@H](O)[C@H](O)[C@H](OP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]2O)[C@@H](O)[C@@H]1O				kegg	C19799;	;metacyc	CPD-12856;	;formula	C12H24O17P2;	;pmid	17526717	6368527
chebi:104393				N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C24H37N3O5/c1-16-13-26(3)17(2)15-32-21-12-19(25-23(28)18-8-10-31-11-9-18)6-7-20(21)24(29)27(4)14-22(16)30-5/h6-7,12,16-18,22H,8-11,13-15H2,1-5H3,(H,25,28)/t16-,17-,22+/m0/s1	TVGROYRLGTWDMS-PNLZDCPESA-N	C24H37N3O5	447.569		chebi:24995		lincs	LSM-15757;	;formula	C24H37N3O5
chebi:98110				3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		C18H18FN3O4S	InChI=1S/C18H18FN3O4S/c19-12-3-1-2-11(8-12)17(25)21-14-5-4-13(26-15(14)10-23)9-16(24)22-18-20-6-7-27-18/h1-8,13-15,23H,9-10H2,(H,21,25)(H,20,22,24)/t13-,14+,15+/m0/s1	391.418	C1=CC(=CC(=C1)F)C(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3	UCAVQNBXNWPRQF-RRFJBIMHSA-N				lincs	LSM-9489;	;formula	C18H18FN3O4S
chebi:57493				pseudotropinium		pseudotropine	(1R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-8-ium	142.21870	(3-exo,8-syn)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane	CYHOMWAPJJPNMW-RNLVFQAGSA-O	InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8-	C8H16NO	C[NH+]1[C@H]2CC[C@@H]1C[C@@H](O)C2				formula	C8H16NO
chebi:128279				3-cyclohexyl-1-[[(2R,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C25H40N4O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	AMJJCKBOWHOXQT-STSQHVNTSA-N	460.610	InChI=1S/C25H40N4O4/c1-17-14-29(18(2)16-30)24(31)21-13-20(27(3)4)11-12-22(21)33-23(17)15-28(5)25(32)26-19-9-7-6-8-10-19/h11-13,17-19,23,30H,6-10,14-16H2,1-5H3,(H,26,32)/t17-,18+,23+/m1/s1		chebi:23665		lincs	LSM-39834;	;formula	C25H40N4O4
chebi:115856				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		InChI=1S/C22H33N3O4/c1-14-11-23-15(2)13-29-19-10-17(24-21(26)16-6-5-7-16)8-9-18(19)22(27)25(3)12-20(14)28-4/h8-10,14-16,20,23H,5-7,11-13H2,1-4H3,(H,24,26)/t14-,15+,20+/m1/s1	403.516	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C	C22H33N3O4	OTDLGAQSEPTCMV-SIFCLUCFSA-N		chebi:24995		lincs	LSM-27313;	;formula	C22H33N3O4
chebi:129254				1-[(1R)-1-(hydroxymethyl)-7-methoxy-1'-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone		CCCC(=O)N1CCC2(CC1)CN[C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO	SAXTURHULWJRBV-KRWDZBQOSA-N	371.474	C21H29N3O3	InChI=1S/C21H29N3O3/c1-3-4-18(26)24-9-7-21(8-10-24)13-22-17(12-25)20-19(21)15-6-5-14(27-2)11-16(15)23-20/h5-6,11,17,22-23,25H,3-4,7-10,12-13H2,1-2H3/t17-/m0/s1				lincs	LSM-40805;	;formula	C21H29N3O3
chebi:119150				3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]benzamide		C20H27FN4O3	CC(C)C1=CN(N=N1)CC[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	InChI=1S/C20H27FN4O3/c1-13(2)18-11-25(24-23-18)9-8-16-6-7-17(19(12-26)28-16)22-20(27)14-4-3-5-15(21)10-14/h3-5,10-11,13,16-17,19,26H,6-9,12H2,1-2H3,(H,22,27)/t16-,17+,19-/m0/s1	390.453	QKYXERGZTDIPLJ-SCTDSRPQSA-N				lincs	LSM-30599;	;formula	C20H27FN4O3
chebi:132948				pyridoxate		pyridoxic acid anions	pyridoxate anions	pyridoxates	pyridoxic acid anion	pyridoxate anion		chebi:38181		formula	
chebi:32980		chebi:8110	chebi:19934	chebi:43113		phloretic acid		Dihydro-p-coumaric acid	4-Hydroxyphenylpropionic acid	Phloretic acid	3-(4-hydroxyphenyl)propanoic acid	Phloretinic acid	InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)	p-hydroxyphenylpropionic acid	3-(p-hydroxyphenyl)propionic acid	NMHMNPHRMNGLLB-UHFFFAOYSA-N	beta-(p-hydroxyphenyl)propionic acid	C9H10O3	OC(=O)CCc1ccc(O)cc1	3-(4-Hydroxyphenyl)propionic acid	HYDROXYPHENYL PROPIONIC ACID	desaminotyrosine	166.17390	p-Hydroxyhydrocinnamic acid		chebi:35868		beilstein	2209841;	;pdbechem	HPP;	;kegg	C01744;	;hmdb	HMDB02199;	;formula	C9H10O3;	;cas	501-97-3;	;drugbank	DB03897;	;pmid	21141880	19176242	16656273	21109029	6531939	1623136	5354935	17190852;	;knapsack	C00029471;	;reaxys	2209841
chebi:61524				(KDO)2-(lauroyl)-lipid IVA(6-)		dodecanoyl-(Kdo)2-lipid IVA	2022.31510	(KDO)2-(lauroyl)-lipid IVA hexaanion	lauroyl-KDO2-lipid IV (A)	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO	JVUUYJGQIVCMIU-ZODGSCPMSA-H	InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/p-6/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1	C96H170N2O38P2		chebi:60086		metacyc	KDO2-LAUROYL-LIPID-IVA;	;formula	C96H170N2O38P2
chebi:73215				1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-D-myo-inositol		837.071	PI(34:1)	1-16:0-2-18:1-phosphatidylinositol	1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	2-oleoyl-1-palmitoyl-sn-glycero-3-phospho-D-myo-inositol	16:0-18:1-PI	PDLAMJKMOKWLAJ-KTBSNPQYSA-N	Phosphatidylinositol(16:0/18:1)	PI(16:0/18:1omega9)	Phosphatidylinositol(34:1)	(2R)-3-(hexadecanoyloxy)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propan-2-yl (9Z)-octadec-9-enoate	PIno(16:0/18:1)	InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/b18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1	C43H81O13P	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\\CCCCCCCC)=O)(=O)O)O	PI(16:0/18:1)	PIno(34:1)	PI(16:0/18:1(9Z))	PIno(16:0/18:1omega9)	Phosphatidylinositol(16:0/18:1omega9)	1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphoinositol		chebi:64890		kegg	C13888;	;hmdb	HMDB09783;	;formula	C43H81O13P;	;lipid_maps_instance	LMGP06010001;	;cas	88587-95-5;	;metacyc	CPD-8320;	;reaxys	7280494
chebi:50016				S-\{2-[4-(dihydroxyarsino)phenylamino]-2-oxoethyl\}-glutathione		N[C@@H](CCC(=O)N[C@@H](CSCC(=O)Nc1ccc(cc1)[As](O)O)C(=O)NCC(O)=O)C(O)=O	GSAO	548.40026	ADJQAKCDADMLPP-STQMWFEESA-N	4-(N-(S-glutathionylacetyl)amino)phenylarsenoxide	InChI=1S/C18H25AsN4O9S/c20-12(18(29)30)5-6-14(24)23-13(17(28)21-7-16(26)27)8-33-9-15(25)22-11-3-1-10(2-4-11)19(31)32/h1-4,12-13,31-32H,5-9,20H2,(H,21,28)(H,22,25)(H,23,24)(H,26,27)(H,29,30)/t12-,13-/m0/s1	C18H25AsN4O9S	L-gamma-glutamyl-S-(2-{[4-(dihydroxyarsino)phenyl]amino}-2-oxoethyl)-L-cysteinylglycine				formula	C18H25AsN4O9S
chebi:78806				(5Z,11Z,14Z,17Z)-icosatetraenoate		all-cis-5,11,14,17-icosatetraenoate	InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,15-16H,2,5,8,11-14,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,16-15-	C20H31O2	(5Z,11Z,14Z,17Z)-icosa-5,11,14,17-tetraenoate	all-cis-5,11,14,17-eicosatetraenoate	303.45950	CC\\C=C/C\\C=C/C\\C=C/CCCC\\C=C/CCCC([O-])=O	JDKIKEYFSJUYJZ-OUJQXAOTSA-M		chebi:62920		formula	C20H31O2
chebi:72791				lamellarin alpha 20-sulfate(1-)		592.55000	InChI=1S/C29H23NO11S/c1-36-19-6-5-15(9-18(19)31)25-26-17-12-23(39-4)24(41-42(33,34)35)13-20(17)40-29(32)28(26)30-8-7-14-10-21(37-2)22(38-3)11-16(14)27(25)30/h5-13,31H,1-4H3,(H,33,34,35)/p-1	C29H22NO11S	14-(3-hydroxy-4-methoxyphenyl)-2,11,12-trimethoxy-6-oxo-6H-chromeno[4',3':4,5]pyrrolo[2,1-a]isoquinolin-3-yl sulfate	JMOHRMCZYHDLSW-UHFFFAOYSA-M	COc1ccc(cc1O)-c1c2c3cc(OC)c(OS([O-])(=O)=O)cc3oc(=O)c2n2ccc3cc(OC)c(OC)cc3c12		chebi:58958		formula	C29H22NO11S
chebi:102244				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]methanesulfonamide		CN1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C	439.528	C20H29N3O6S	InChI=1S/C20H29N3O6S/c1-22-5-7-23(8-6-22)19(25)11-14-10-16-15-9-13(21-30(2,26)27)3-4-17(15)29-20(16)18(12-24)28-14/h3-4,9,14,16,18,20-21,24H,5-8,10-12H2,1-2H3/t14-,16+,18-,20-/m1/s1	LHGLZDQGJZRLBC-IHMNZUQTSA-N		chebi:35358		lincs	LSM-13600;	;formula	C20H29N3O6S
chebi:57565				serine phosphoethanolamine dizwitterion		2-ammonio-3-{[(2-ammonioethoxy)phosphinato]oxy}propanoate	UQDJGEHQDNVPGU-UHFFFAOYSA-N	[NH3+]CCOP([O-])(=O)OCC([NH3+])C([O-])=O	InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)	C5H13N2O6P	228.14030	2-azaniumyl-3-{[(2-azaniumylethyl) phosphinato]oxy}propanoate				formula	C5H13N2O6P
chebi:49993				neon(0)		InChI=1S/Ne	neon(0)	[Ne]	20.17970	GKAOGPIIYCISHV-UHFFFAOYSA-N	Ne		chebi:49994		cas	7440-01-9;	;molbase	923;	;formula	Ne
chebi:88672				PI(18:3(6Z,9Z,12Z)/22:3(10Z,13Z,16Z))		Phosphatidylinositol(18:3/22:3)	PIno(18:3w6/22:3w6)	PIno(18:3n6/22:3n6)	911.151	1-gamma-Linolenoyl-2-(10Z,13Z,16Z-docosatrienoyl)-sn-glycero-3-phosphoinositol	PI(40:6)	Phosphatidylinositol(18:3n6/22:3n6)	[(2R)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(18:3n6/22:3n6)	1-g-Linolenoyl-2-(10Z,13Z,16Z-docosatrienoyl)-sn-glycero-3-phosphoinositol	PI(18:3w6/22:3w6)	1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(10Z,13Z,16Z-docosatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(40:6)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	FFHHZWLNGHLJNY-QGXPWBQOSA-N	InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,27,29,41,44-49,52-56H,3-10,15-16,20,24-26,28,30-40H2,1-2H3,(H,57,58)/b13-11-,14-12-,19-17-,22-21-,23-18-,29-27-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	PIno(18:3/22:3)	C49H83O13P	Phosphatidylinositol(18:3w6/22:3w6)	PI(18:3/22:3)	PIno(40:6)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09861;	;metacyc	Phosphatidylinositols;	;formula	C49H83O13P;	;pmid	20671299
chebi:32581				hexaaquacalcium(2+)		InChI=1S/Ca.6H2O/h;6*1H2/q+2;;;;;;	CaH12O6	148.16968	hexaaquacalcium	[H][O]([H])[Ca++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]	CALCIUM ION, 6 WATERS COORDINATED	[Ca(OH2)6](2+)	GXTAVUFVWOVBHJ-UHFFFAOYSA-N	hexaaquacalcium(2+)				pdbechem	OC6;	;molbase	11;	;formula	CaH12O6
chebi:76304				22-hydroxydocosanoate		phellonate	355.57500	omega-hydroxy-docosanoate	omega-hydroxydocosanoate	22-OH-C22:0(1-)	InChI=1S/C22H44O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h23H,1-21H2,(H,24,25)/p-1	IBPVZXPSTLXWCG-UHFFFAOYSA-M	22-hydroxybehenate	C22H43O3	omega-OH-docosanoate	omega-hydroxybehenate	OCCCCCCCCCCCCCCCCCCCCCC([O-])=O	22-hydroxydocosanoate		chebi:76307	chebi:57560		metacyc	CPD-7838;	;formula	C22H43O3
chebi:95273				N6,N6-dimethyl-N4-[1-(phenylmethyl)-5-indazolyl]pyrido[3,4-d]pyrimidine-4,6-diamine		DYYZXRCFCVDSKD-UHFFFAOYSA-N	CN(C)C1=NC=C2C(=C1)C(=NC=N2)NC3=CC4=C(C=C3)N(N=C4)CC5=CC=CC=C5	C23H21N7	InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)	395.461				lincs	LSM-6605;	;formula	C23H21N7
chebi:102960				3-chloro-N-[(2R,3S)-4-[(3-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@H](CN(C)S(=O)(=O)C2=CC(=CC=C2)Cl)OC	C22H30Cl2N2O6S2	WFGAJOALFFTPKS-HOIFWPIMSA-N	553.522	InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-10-6-8-19(24)12-21)22(32-4)14-25(3)33(28,29)20-9-5-7-18(23)11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17-,22-/m0/s1		chebi:35358		lincs	LSM-14306;	;formula	C22H30Cl2N2O6S2
chebi:33979				lithium hydroxide		WMFOQBRAJBCJND-UHFFFAOYSA-M	lithium hydroxide anhydrous	lithium hydroxide	Lithiumhydroxid	HLiO	lithium hydrate	LiOH	InChI=1S/Li.H2O/h;1H2/q+1;/p-1	23.94834	[Li+].[OH-]				cas	1310-65-2;	;gmelin	68415;	;formula	HLiO
chebi:47535				1-[(3aR)-5-\{[3-(2,4-difluorophenyl)-5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl]carbonyl\}-6-methoxy-3aH-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethanone		C27H24F2N6O5	550.51371	InChI=1S/C27H24F2N6O5/c1-40-25-19(9-18-20(11-30-23(18)32-25)22(37)27(39)33-5-4-16(36)13-33)26(38)34-6-7-35-15(12-34)10-31-24(35)17-3-2-14(28)8-21(17)29/h2-3,8-11,16,18,36H,4-7,12-13H2,1H3/t16-,18-/m1/s1	1-[(3aR)-5-{[3-(2,4-difluorophenyl)-5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl]carbonyl}-6-methoxy-3aH-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethanone	LXYRGMYSFZBUSV-SJLPKXTDSA-N	[H]O[C@@]1([H])C([H])([H])N(C(=O)C(=O)C2=C([H])N=C3N=C(OC([H])([H])[H])C(=C([H])[C@]23[H])C(=O)N2C([H])([H])c3c([H])nc(-c4c([H])c([H])c(F)c([H])c4F)n3C([H])([H])C2([H])[H])C([H])([H])C1([H])[H]	1-[(3AR)-5-{[3-(2,4-DIFLUOROPHENYL)-5,6-DIHYDROIMIDAZO[1,5-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-METHOXY-3AH-PYRROLO[2,3-B]PYRIDIN-3-YL]-2-[(3R)-3-HYDROXYPYRROLIDIN-1-YL]-2-OXOETHANONE				pdbechem	LGF;	;formula	C27H24F2N6O5
chebi:96589				1-[[(4S,5S)-8-[(3S)-3-hydroxybut-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea		481.607	InChI=1S/C23H35N3O6S/c1-15(2)24-23(29)25(6)13-21-16(3)12-26(17(4)14-27)33(30,31)22-10-9-19(8-7-18(5)28)11-20(22)32-21/h9-11,15-18,21,27-28H,12-14H2,1-6H3,(H,24,29)/t16-,17-,18-,21+/m0/s1	VEFOSOMUCSIFLK-RYLXDESZSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@H](C)O)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	C23H35N3O6S		chebi:35618		lincs	LSM-7968;	;formula	C23H35N3O6S
chebi:126147				N-(cyclobutylmethyl)-4-fluoro-N-[[(2S,3S,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]benzamide		382.472	InChI=1S/C23H27FN2O2/c24-19-11-9-18(10-12-19)23(28)26(13-16-5-4-6-16)14-20-22(21(15-27)25-20)17-7-2-1-3-8-17/h1-3,7-12,16,20-22,25,27H,4-6,13-15H2/t20-,21+,22+/m1/s1	C23H27FN2O2	DMHXWWBXSKPLMN-FSSWDIPSSA-N	C1CC(C1)CN(C[C@@H]2[C@@H]([C@@H](N2)CO)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)F				lincs	LSM-37714;	;formula	C23H27FN2O2
chebi:49163				6-fluoro-L-dopa		2-fluoro-5-hydroxy-L-tyrosine	215.17844	6-fluoro-L-dopa	3,4-dihydroxy-6-fluorophenylalanine	6-fluoro-dopa	InChI=1S/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1	N[C@@H](Cc1cc(O)c(O)cc1F)C(O)=O	2-fluoro-5-hydroxytyrosine	C9H10FNO4	PAXWQORCRCBOCU-LURJTMIESA-N	(2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid	6-fluoro-3,4-dihydroxy-L-phenylalanine				cas	75290-51-6;	;beilstein	4693040;	;formula	C9H10FNO4
chebi:38094				arenesulfonate ester		arenesulfonate esters		chebi:83347		formula	
chebi:110914				N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		595.793	BJJOMMAJAORXGV-WYNJNVBPSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h14-15,17,21-24,28,31,34H,6-13,16,18-20H2,1-5H3/t21-,22+,23-,28+/m0/s1	C30H49N3O7S		chebi:24995		lincs	LSM-22358;	;formula	C30H49N3O7S
chebi:108187				2-bromo-N-(3-methoxyphenyl)benzamide		C14H12BrNO2	KJBDNSBCXSIQMA-UHFFFAOYSA-N	InChI=1S/C14H12BrNO2/c1-18-11-6-4-5-10(9-11)16-14(17)12-7-2-3-8-13(12)15/h2-9H,1H3,(H,16,17)	306.155	COC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2Br		chebi:22702		lincs	LSM-19564;	;formula	C14H12BrNO2
chebi:101333				GGTI-2133 free base(1+)		InChI=1S/C27H28N4O3/c1-17(2)12-25(27(33)34)31-26(32)23-11-10-19(29-15-20-14-28-16-30-20)13-24(23)22-9-5-7-18-6-3-4-8-21(18)22/h3-11,13-14,16-17,25,29H,12,15H2,1-2H3,(H,28,30)(H,31,32)(H,33,34)/p+1/t25-/m0/s1	C27H29N4O3	GGTI-2133 free base cation	4-{[(1S)-1-carboxy-3-methylbutyl]carbamoyl}-N-[(1H-imidazol-4-yl)methyl]-3-(naphthalen-1-yl)anilinium	ODTFPKNIFYMEHP-VWLOTQADSA-O	C([C@H](CC(C)C)NC(=O)C1=C(C=C(C=C1)[NH2+]CC=2NC=NC2)C=3C4=C(C=CC=C4)C=CC3)(O)=O	457.545				formula	C27H29N4O3
chebi:128173				LSM-39728		CN1CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC	KLTTUROVXNDFDZ-MISYRCLQSA-N	InChI=1S/C23H31N3O5/c1-25-13-11-17-9-10-19(29-3)20(31-17)15-30-22-16(14-24)6-4-7-18(22)23(28)26(2)12-5-8-21(25)27/h4,6-7,17,19-20H,5,8-13,15H2,1-3H3/t17-,19-,20-/m1/s1	C23H31N3O5	429.510		chebi:24995		lincs	LSM-39728;	;formula	C23H31N3O5
chebi:58093				homoserinium lactone		homoserinium lactone cation	2-oxotetrahydrofuran-3-aminium	102.11180	[NH3+]C1CCOC1=O	C4H8NO2	2-oxooxolan-3-aminium	QJPWUUJVYOJNMH-UHFFFAOYSA-O	InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1	homoserinium lactone(1+)				formula	C4H8NO2
chebi:116521				N-[1-methyl-2-[2-(4-phenyl-1-piperazinyl)ethyl]-5-benzimidazolyl]-2-furancarboxamide		C25H27N5O2	InChI=1S/C25H27N5O2/c1-28-22-10-9-19(26-25(31)23-8-5-17-32-23)18-21(22)27-24(28)11-12-29-13-15-30(16-14-29)20-6-3-2-4-7-20/h2-10,17-18H,11-16H2,1H3,(H,26,31)	429.515	CN1C2=C(C=C(C=C2)NC(=O)C3=CC=CO3)N=C1CCN4CCN(CC4)C5=CC=CC=C5	CKQYQAZAMQUMRT-UHFFFAOYSA-N				lincs	LSM-27975;	;formula	C25H27N5O2
chebi:68206				N,N'-((1Z,3Z)-1,4-bis(4-hydroxyphenyl)buta-1,3-diene-2,3-diyl)diformamide		InChI=1S/C18H16N2O4/c21-11-19-17(9-13-1-5-15(23)6-2-13)18(20-12-22)10-14-3-7-16(24)8-4-14/h1-12,23-24H,(H,19,21)(H,20,22)/b17-9-,18-10-	324.33060	ZNRFBLWRWQGBQX-XFQWXJFMSA-N	C18H16N2O4	Oc1ccc(cc1)\\C=C(NC=O)\\C(NC=O)=C\\c1ccc(O)cc1				pmid	21667925;	;formula	C18H16N2O4
chebi:68377				3-O-[beta-D-glucopyranosyl]-28-O-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl]maslinic acid		[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC2	IKQKYNWOONQHQK-DVSNLDMXSA-N	C48H78O18	943.12210	2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-O-[(2alpha,3beta)-3-(beta-D-glucopyranosyloxy)-2-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	InChI=1S/C48H78O18/c1-21-29(52)32(55)35(58)39(61-21)64-37-34(57)31(54)26(20-50)63-41(37)66-42(60)48-15-13-43(2,3)17-23(48)22-9-10-28-45(6)18-24(51)38(65-40-36(59)33(56)30(53)25(19-49)62-40)44(4,5)27(45)11-12-47(28,8)46(22,7)14-16-48/h9,21,23-41,49-59H,10-20H2,1-8H3/t21-,23-,24+,25+,26+,27-,28+,29-,30+,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,45-,46+,47+,48-/m0/s1				reaxys	21306692;	;formula	C48H78O18;	;pmid	21288041
chebi:36133				pentenedioate		pentenedioates		chebi:28965		
chebi:104944				1-(3-chlorophenyl)-3-(phenylmethyl)thiourea		C1=CC=C(C=C1)CNC(=S)NC2=CC(=CC=C2)Cl	C14H13ClN2S	276.786	KHNANZQXGXUCGP-UHFFFAOYSA-N	InChI=1S/C14H13ClN2S/c15-12-7-4-8-13(9-12)17-14(18)16-10-11-5-2-1-3-6-11/h1-9H,10H2,(H2,16,17,18)				lincs	LSM-16307;	;formula	C14H13ClN2S
chebi:52193				NIR-820 dye		InChI=1S/C40H47ClN2O10S2/c1-39(2)30-24-28(37(44)45)12-16-32(30)42(20-5-7-22-54(48,49)50)34(39)18-14-26-10-9-11-27(36(26)41)15-19-35-40(3,4)31-25-29(38(46)47)13-17-33(31)43(35)21-6-8-23-55(51,52)53/h12-19,24-25H,5-11,20-23H2,1-4H3,(H3-,44,45,46,47,48,49,50,51,52,53)	815.39200	C40H47ClN2O10S2	NIR820	4-{5-carboxy-2-[2-(3-{2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)-1,3-dihydro-2H-indol-2-ylidene]ethylidene}-2-chlorocyclohex-1-en-1-yl)ethenyl]-3,3-dimethyl-3H-indolium-1-yl}butane-1-sulfonate	HJEIDWZAADEXGG-UHFFFAOYSA-N	[H+].[H]C(=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C1=C(Cl)C(CCC1)=C([H])C([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O				formula	C40H47ClN2O10S2
chebi:73434				Asp-Leu-Thr-Ser		D-L-T-S	L-alpha-aspartyl-L-leucyl-L-threonyl-L-serine	C17H30N4O9	ZRUBWRCKIVDCFS-XPCJQDJLSA-N	CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(O)=O	434.44150	InChI=1S/C17H30N4O9/c1-7(2)4-10(19-14(26)9(18)5-12(24)25)15(27)21-13(8(3)23)16(28)20-11(6-22)17(29)30/h7-11,13,22-23H,4-6,18H2,1-3H3,(H,19,26)(H,20,28)(H,21,27)(H,24,25)(H,29,30)/t8-,9+,10+,11+,13+/m1/s1	L-Asp-L-Leu-L-Thr-L-Ser	DLTS		chebi:48030		formula	C17H30N4O9
chebi:31971				Pemirolast potassium		C10H7KN6O	Pemirolast potassium				cas	100299-08-9;	;kegg	D01088;	;formula	C10H7KN6O
chebi:65768				(9Z,12Z,15Z)-octadeca-9,12,15-trien-6-ynoic acid		UXMMIMGEKFYPFK-PDBXOOCHSA-N	C18H26O2	(9Z,12Z,15Z)-octadeca-9,12,15-trien-6-ynoic acid	dicranin	InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-	CC\\C=C/C\\C=C/C\\C=C/CC#CCCCCC(O)=O	274.39780		chebi:15904	chebi:59202	chebi:73155	chebi:25380		cas	61481-30-9;	;reaxys	4432637;	;formula	C18H26O2;	;pmid	21604791	1636161	8377015	1632297
chebi:112455				2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-methoxyphenyl)acetamide		440.514	CCOC1=CC=C(C=C1)N(CC(=O)NC2=CC=CC=C2OC)S(=O)(=O)C3=CC=CC=C3	JEOZUGALQXPVFS-UHFFFAOYSA-N	C23H24N2O5S	InChI=1S/C23H24N2O5S/c1-3-30-19-15-13-18(14-16-19)25(31(27,28)20-9-5-4-6-10-20)17-23(26)24-21-11-7-8-12-22(21)29-2/h4-16H,3,17H2,1-2H3,(H,24,26)		chebi:35358		lincs	LSM-23867;	;formula	C23H24N2O5S
chebi:47379		chebi:41933	chebi:426911	chebi:47378		N-acetyl-L-phenylalanyl-4-[difluoro(phosphono)methyl]-L-phenylalaninamide		CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)C(N)=O	InChI=1S/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/t17-,18-/m0/s1	483.40230	C21H24F2N3O6P	KPMMESISHWWXNM-ROUUACIJSA-N	N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMIDE	({4-[(S)-2-((S)-2-Acetylamino-3-phenyl-propionylamino)-2-carbamoyl-ethyl]-phenyl}-difluoro-methyl)-phosphonic acid		chebi:46761	chebi:22475		drugbank	DB07651;	;pdbechem	DFM;	;formula	483.40230	C21H24F2N3O6P
chebi:82582				1,2,3,4-Tetrahydro-alpha,7-dihydroxy-beta-(hydroxymethyl)-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-propanal		XSQLDUBMTHWWOR-UHFFFAOYSA-N	COc1cc(O)c(C(CO)C(O)C=O)c2oc(=O)c3C(=O)CCc3c12	C17H16O8	InChI=1S/C17H16O8/c1-24-12-4-10(21)13(8(5-18)11(22)6-19)16-15(12)7-2-3-9(20)14(7)17(23)25-16/h4,6,8,11,18,21-22H,2-3,5H2,1H3	348.30410				kegg	C19591;	;formula	C17H16O8
chebi:6082				Japonine		Japonine	295.333	XTBMLWZKNWXUHV-UHFFFAOYSA-N	COc1ccc2n(C)c(-c3ccccc3)c(OC)c(=O)c2c1	C18H17NO3	InChI=1S/C18H17NO3/c1-19-15-10-9-13(21-2)11-14(15)17(20)18(22-3)16(19)12-7-5-4-6-8-12/h4-11H,1-3H3				cas	30426-61-0;	;kegg	C10699;	;knapsack	C00002176;	;formula	C18H17NO3
chebi:91400				N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxolanyloxy)-6-quinazolinyl]-4-(dimethylamino)-2-butenamide		InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)	ULXXDDBFHOBEHA-UHFFFAOYSA-N	485.939	C24H25ClFN5O3	CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCOC4				lincs	LSM-1133;	;formula	C24H25ClFN5O3
chebi:130257				[(1S,2aR,8bR)-2-(4-oxanylmethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol		QQTYRLGWWFXAQY-GVDBMIGSSA-N	C17H24N2O2	C1COCCC1CN2[C@H]3CNC4=CC=CC=C4[C@H]3[C@H]2CO	288.385	InChI=1S/C17H24N2O2/c20-11-16-17-13-3-1-2-4-14(13)18-9-15(17)19(16)10-12-5-7-21-8-6-12/h1-4,12,15-18,20H,5-11H2/t15-,16+,17+/m0/s1				lincs	LSM-41806;	;formula	C17H24N2O2
chebi:90228				epoxypheophorbide a		C35H36N4O6	ICQNLVYDPRIQAA-UJSYQKIMSA-N	608.685	3-[(3S,4S,21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3,4,20,21,23,25-hexahydro-11H-phorbin-3-yl]propanoic acid	C=12NC3(C(C4=NC(=CC=5NC=6C(=C7N=C(C1)[C@H]([C@@H]7CCC(O)=O)C)[C@H](C(C6C5C)=O)C(=O)OC)C(=C4C)CC)O3)C(=C2C)C=C	InChI=1S/C35H36N4O6/c1-8-18-15(4)29-33-35(45-33)20(9-2)16(5)23(39-35)12-21-14(3)19(10-11-25(40)41)30(36-21)27-28(34(43)44-7)32(42)26-17(6)22(37-31(26)27)13-24(18)38-29/h9,12-14,19,28,33,37,39H,2,8,10-11H2,1,3-7H3,(H,40,41)/b23-12-,24-13-,30-27-/t14-,19-,28+,33?,35?/m0/s1		chebi:32955		metacyc	CPD-18666;	;formula	C35H36N4O6
chebi:94268				N-[6-(propan-2-ylthio)-1H-benzimidazol-2-yl]carbamic acid methyl ester		C12H15N3O2S	SXJIZQPZESTWLD-UHFFFAOYSA-N	InChI=1S/C12H15N3O2S/c1-7(2)18-8-4-5-9-10(6-8)14-11(13-9)15-12(16)17-3/h4-7H,1-3H3,(H2,13,14,15,16)	265.333	CC(C)SC1=CC2=C(C=C1)N=C(N2)NC(=O)OC		chebi:23003		lincs	LSM-4894;	;formula	C12H15N3O2S
chebi:87061				carbamate fungicide		carbamate fungicides		chebi:23003		
chebi:101391				1-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]-3-(3-methoxyphenyl)urea		LPRUTVLBIHKZIS-QRVBRYPASA-N	COC1=CC=CC(=C1)NC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)N3CCCCC3	InChI=1S/C21H31N3O5/c1-28-16-7-5-6-15(12-16)22-21(27)23-18-9-8-17(29-19(18)14-25)13-20(26)24-10-3-2-4-11-24/h5-7,12,17-19,25H,2-4,8-11,13-14H2,1H3,(H2,22,23,27)/t17-,18-,19+/m1/s1	C21H31N3O5	405.489				lincs	LSM-12754;	;formula	C21H31N3O5
chebi:66169				sapinmusaponin Q		[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@@]4(C)[C@]([H])(CC[C@]4(C)C3=CC[C@@]2([H])C1(C)C)[C@]1([H])C[C@H](O[C@H]1OC)C=C(C)C	21alpha-methoxy-3beta,21(R),23(S)-epoxytirucall-7,24-diene-3-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside	SPDAIFHPZCHBGZ-FZFQDVCZSA-N	C43H70O13	795.00810	(3beta,13alpha,14beta,20S,21R,23S)-21-methoxy-21,23-epoxylanosta-7,24-dien-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	InChI=1S/C43H70O13/c1-21(2)17-22-18-23(37(51-8)52-22)24-11-15-43(7)26-9-10-29-40(3,4)30(13-14-41(29,5)25(26)12-16-42(24,43)6)55-39-36(34(49)32(47)28(20-45)54-39)56-38-35(50)33(48)31(46)27(19-44)53-38/h9,17,22-25,27-39,44-50H,10-16,18-20H2,1-8H3/t22-,23+,24-,25+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,41-,42+,43-/m1/s1				reaxys	11171145;	;formula	C43H70O13;	;pmid	17827775
chebi:27878		chebi:1223	chebi:19723		2-naphthylamine		beta-naphthylamine	Nc1ccc2ccccc2c1	143.18520	2-Aminonaphthalene	BNA	2-Naphthylamine	naphthalen-2-amine	6-naphthylamine	beta-Naphthylamin	InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2	2-Naphthalenamine	C10H9N	beta-naftilamina	2-naftilamina	2-Naphthylamin	JBIJLHTVPXGSAM-UHFFFAOYSA-N		chebi:50448		wikipedia	2-Naphthylamine;	;beilstein	606264;	;kegg	C02227;	;hmdb	HMDB41802;	;formula	C10H9N;	;gmelin	165176;	;cas	91-59-8;	;reaxys	606264;	;pmid	11233991	12149138
chebi:92372				2-(2-amino-1-benzimidazolyl)-N-(phenylmethyl)-4-quinazolinamine		C22H18N6	C1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC=C32)N4C5=CC=CC=C5N=C4N	ACESCAOJCUGDGU-UHFFFAOYSA-N	InChI=1S/C22H18N6/c23-21-25-18-12-6-7-13-19(18)28(21)22-26-17-11-5-4-10-16(17)20(27-22)24-14-15-8-2-1-3-9-15/h1-13H,14H2,(H2,23,25)(H,24,26,27)	366.419				lincs	LSM-2458;	;formula	C22H18N6
chebi:76156				cis-3,5,3',4'-tetrahydroxystilbene		(Z)-3,5,3',4'-tetrahydroxystilbene	CDRPUGZCRXZLFL-UPHRSURJSA-N	InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1-	4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol	C14H12O4	244.24270	Oc1cc(O)cc(c1)\\C=C/c1ccc(O)c(O)c1				formula	C14H12O4
chebi:81040				OA-6129 B1		InChI=1S/C20H31N3O8S/c1-10(25)14-11-8-12(15(19(30)31)23(11)18(14)29)32-7-6-21-13(26)4-5-22-17(28)16(27)20(2,3)9-24/h10-11,14,16,24-25,27H,4-9H2,1-3H3,(H,21,26)(H,22,28)(H,30,31)/t10-,11+,14-,16-/m0/s1	C[C@H](O)[C@H]1[C@H]2CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)=C(N2C1=O)C(O)=O	C20H31N3O8S	HNLNYXRYILRJHY-VAECKANCSA-N	473.54000		chebi:46633		cas	82510-13-2;	;kegg	C17373;	;formula	C20H31N3O8S
chebi:71213				3-oxocyclopentanecarboxylic acid		RDSNBKRWKBMPOP-UHFFFAOYSA-N	OC(=O)C1CCC(=O)C1	cyclopentanone-3-carboxylic acid	128.12590	3-ketocyclopentanecarboxylic acid	C6H8O3	InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)	3-oxocyclopentanecarboxylic acid		chebi:36132	chebi:35950		patent	US2008081803	US2007191406	WO2006020277	WO2010107765;	;reaxys	2084326;	;formula	C6H8O3
chebi:106259				(2S)-2-[(4R,5R)-8-(2-cyclohexylethynyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCCC3)O[C@H]1CNC)[C@@H](C)CO	434.594	C23H34N2O4S	InChI=1S/C23H34N2O4S/c1-17-15-25(18(2)16-26)30(27,28)23-12-11-20(10-9-19-7-5-4-6-8-19)13-21(23)29-22(17)14-24-3/h11-13,17-19,22,24,26H,4-8,14-16H2,1-3H3/t17-,18+,22+/m1/s1	PTEAFCJBUOPAHG-FGSXEWAUSA-N		chebi:35618		lincs	LSM-17620;	;formula	C23H34N2O4S
chebi:76981				3-[(1-carboxylatovinyl)oxy]benzoate(2-)		InChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)/p-2	3-[(1-carboxyvinyl)-oxy]benzoate	HGVAHYJMDVROLE-UHFFFAOYSA-L	206.15270	3-[(1-carboxylatovinyl)oxy]benzoate	[O-]C(=O)C(=C)Oc1cccc(c1)C([O-])=O	C10H6O5		chebi:28965		pmid	24083939;	;formula	C10H6O5;	;reaxys	9631612
chebi:61539				3-(2-bromoethyl)-5,5-dimethyldihydro-2(3H)-furanone		221.09200	3-(2-bromoethyl)-5,5-dimethyldihydrofuran-2(3H)-one	InChI=1S/C8H13BrO2/c1-8(2)5-6(3-4-9)7(10)11-8/h6H,3-5H2,1-2H3	C8H13BrO2	MNAISORFCPZIGZ-UHFFFAOYSA-N	CC1(C)CC(CCBr)C(=O)O1	3-(2-bromoethyl)dihydro-5,5-dimethyl-2(3H)-furanone	3-(2-bromoethyl)-5,5-dimethylbutyrolactone	3-(bromoethyl)-5,5-dimethyldihydro-2(3H)-furanone		chebi:22950		pmid	8075361	8075360;	;formula	C8H13BrO2
chebi:34063				naphthalene-1,4-diol		1,4-Naphthohydroquinone	160.16932	naphthalene-1,4-diol	InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H	Naphthalene-1,4-diol	1,4-naphthalenediol	1,4-Dihydroxynaphthalene	C10H8O2	PCILLCXFKWDRMK-UHFFFAOYSA-N	Oc1ccc(O)c2ccccc12		chebi:38133		cas	571-60-8;	;beilstein	1307689;	;kegg	C14785;	;gmelin	240851;	;formula	C10H8O2
chebi:4209				D-mannose 1,6-bisphosphate		D-Mannose 1,6-bisphosphate	C6H14O12P2				kegg	C03693;	;formula	C6H14O12P2
chebi:128786				4-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-(2-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		C26H25N3O4S	475.561	CNSZSOIIGAOJAV-CHZKFRDHSA-N	COC1=CC=CC=C1S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C5=CC=C(C=C5)C#N)N[C@H]3CO	InChI=1S/C26H25N3O4S/c1-33-24-4-2-3-5-25(24)34(31,32)29-13-12-20-23(16-30)28-22-11-10-19(14-21(22)26(20)29)18-8-6-17(15-27)7-9-18/h2-11,14,20,23,26,28,30H,12-13,16H2,1H3/t20-,23-,26-/m0/s1				lincs	LSM-40338;	;formula	C26H25N3O4S
chebi:52932				tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(II)		tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(2+)	c1ccc(cc1)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]1[Ru++]2123[N]4=CC=C(C=C4C4=CC(=CC=[N]14)c1ccccc1)c1ccccc1)c1ccccc1.c1ccc(cc1)C1=CC=[N]2C(=C1)C1=CC(=CC=[N]31)c1ccccc1	tris(4,4'-diphenyl-2,2'-bipyridine-kappa(2)N(1),N(1'))ruthenium(II)	C66H48N6Ru	SXRJIEOHXJAWKM-UHFFFAOYSA-N	InChI=1S/3C22H16N2.Ru/c3*1-3-7-17(8-4-1)19-11-13-23-21(15-19)22-16-20(12-14-24-22)18-9-5-2-6-10-18;/h3*1-16H;/q;;;+2	1026.20000				formula	C66H48N6Ru
chebi:80761				beta-Phenylalanoyl-CoA		(R)-beta-Phenylalanoyl-CoA	Amino phenylpropanoyl-CoA	(R)-3-Amino-3-phenylpropanoyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](N)c1ccccc1	914.70800	SUUAAMNYLVZHRN-HMFIDMSVSA-N	InChI=1S/C30H45N8O17P3S/c1-30(2,25(42)28(43)34-9-8-20(39)33-10-11-59-21(40)12-18(31)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)38-16-37-22-26(32)35-15-36-27(22)38/h3-7,15-16,18-19,23-25,29,41-42H,8-14,31H2,1-2H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t18-,19-,23-,24-,25?,29-/m1/s1	C30H45N8O17P3S				kegg	C16833;	;formula	C30H45N8O17P3S
chebi:65649				colossolactone V		(2Z,5R,6S)-5-(acetyloxy)-6-[(3R,3aR,6R,7R,9bR)-6-[(acetyloxy)methyl]-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,9b-dimethyl-2,3,3a,4,5,6,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid	[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@](CCC(=O)OC)(COC(C)=O)[C@@]([H])(CC3)C(C)(C)O)[C@H](C)[C@@H](C\\C=C(\\C)C(O)=O)OC(C)=O	NAIJFFZGPGRMSV-SGTCUYSDSA-N	InChI=1S/C35H54O9/c1-21(31(39)40)10-12-28(44-24(4)37)22(2)25-14-17-34(8)26-11-13-29(32(5,6)41)35(20-43-23(3)36,19-16-30(38)42-9)27(26)15-18-33(25,34)7/h10,22,25,28-29,41H,11-20H2,1-9H3,(H,39,40)/b21-10-/t22-,25+,28+,29-,33+,34-,35-/m0/s1	618.79790	C35H54O9	(22R)-3,4-seco-19,22-diacetoxy-4-hydroxylanosta-8,24(Z)-dien-3,26-dioic acid 3-methylester		chebi:47622	chebi:36244	chebi:25248	chebi:26878		pmid	18547117;	;formula	C35H54O9;	;reaxys	18836351
chebi:51969				DY-678		InChI=1S/C43H48N2O15S4.3Na/c1-42(2)27-31(28-63(54,55)56)33-25-34-30(23-38(29-11-5-4-6-12-29)60-39(34)26-37(33)45(42)20-10-22-62(51,52)53)13-7-14-40-43(3,18-8-15-41(46)47)35-24-32(64(57,58)59)16-17-36(35)44(40)19-9-21-61(48,49)50;;;/h4-7,11-14,16-17,23-27H,8-10,15,18-22,28H2,1-3H3,(H4-,46,47,48,49,50,51,52,53,54,55,56,57,58,59);;;/q;3*+1/p-3	C43H45N2Na3O15S4	1027.05100	trisodium 3-(3-carboxypropyl)-2-{3-[8,8-dimethyl-2-phenyl-6-(sulfonatomethyl)-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	[Na+].[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(CS([O-])(=O)=O)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O	CGUPDXLATUWRRL-UHFFFAOYSA-K				formula	C43H45N2Na3O15S4
chebi:86413				3-oxochola-4,22-dien-24-oyl-CoA(4-)		KECDKXTVBMMQTC-ABDXREKHSA-J	3-oxo-26,27-bisnorchola-4,22-dien-24-oyl-coenzyme A(4-)	3-oxo-26,27-bisnorchola-4,22-dien-24-oyl-CoA(4-)	1116.01400	C[C@H](C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	C45H64N7O18P3S	3-oxochola-4,22-dien-24-oyl-coenzyme A(4-)	3-oxo-26,27-bisnor-chol-4,22-dien-24-oyl-CoA	InChI=1S/C45H68N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h6,11,20,23-25,28-32,36-38,42,56-57H,7-10,12-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1		chebi:131622		metacyc	CPD-13697;	;formula	C45H64N7O18P3S
chebi:16563		chebi:26917	chebi:9486	chebi:15223		tetrahydropalmatine		(13aS)-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline	InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1	[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(OC)cc21	(S)-tetrahydropalmatine	AEQDJSLRWYMAQI-KRWDZBQOSA-N	tetrahydropalmatine	Tetrahydropalmatine	355.42754	L-tetrahydropalmatine	(S)-Tetrahydropalmatine	C21H25NO4	2,3,9,10-tetramethoxy-13aalpha-berbine	(-)-tetrahydropalmatine	(S)-(-)-tetrahydropalmatine				wikipedia	Tetrahydropalmatine;	;kegg	C02890;	;formula	C21H25NO4;	;cas	483-14-7;	;metacyc	TETRAHYDROPALMATINE;	;pmid	20234973	21733652	21196089	21493954	20828314	11488467	17260290	21319371	20884991	20083181	10680579	21633914	20349723	19927376	12709895	21678521	20109541	19544352;	;knapsack	C00025252;	;reaxys	96288
chebi:49033				methionine S-oxide		InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)	165.21178	CS(=O)CCC(N)C(O)=O	QEFRNWWLZKMPFJ-UHFFFAOYSA-N	2-amino-4-(methylsulfinyl)butanoic acid	methionine sulfoxide	C5H11NO3S				pmid	24776987	12576054;	;beilstein	2206690;	;hmdb	HMDB02005;	;formula	C5H11NO3S;	;cas	62697-73-8;	;drugbank	DB02235;	;metacyc	CPD0-1959;	;reaxys	2206690
chebi:125769				LSM-37338		UQIOGDUGITZYBI-GVXSCFBNSA-N	InChI=1S/C28H39N3O5/c1-30-14-11-21-8-10-24(34-3)25(36-21)18-35-23-9-7-20(17-29)15-22(23)27(33)31(2)19-28(16-26(30)32)12-5-4-6-13-28/h7,9,15,21,24-25H,4-6,8,10-14,16,18-19H2,1-3H3/t21-,24-,25+/m0/s1	CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CC4(CCCCC4)CC1=O)C)OC	C28H39N3O5	497.627		chebi:35618		lincs	LSM-37338;	;formula	C28H39N3O5
chebi:130411				4,4,4-trifluoro-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		536.587	InChI=1S/C27H35F3N4O4/c1-18-14-34(19(2)17-35)26(37)13-21-12-22(32-25(36)6-9-27(28,29)30)4-5-23(21)38-24(18)16-33(3)15-20-7-10-31-11-8-20/h4-5,7-8,10-12,18-19,24,35H,6,9,13-17H2,1-3H3,(H,32,36)/t18-,19+,24-/m1/s1	C27H35F3N4O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO	SGONDPMGILSHIM-YDIMBITNSA-N				lincs	LSM-41960;	;formula	C27H35F3N4O4
chebi:104015				4-hydroxy-6,7-dimethoxy-2-oxo-N-[3-(1-piperidinyl)propyl]-1H-quinoline-3-carboxamide		389.446	InChI=1S/C20H27N3O5/c1-27-15-11-13-14(12-16(15)28-2)22-20(26)17(18(13)24)19(25)21-7-6-10-23-8-4-3-5-9-23/h11-12H,3-10H2,1-2H3,(H,21,25)(H2,22,24,26)	JDPVYDLXGCBZID-UHFFFAOYSA-N	COC1=C(C=C2C(=C1)C(=C(C(=O)N2)C(=O)NCCCN3CCCCC3)O)OC	C20H27N3O5				lincs	LSM-15368;	;formula	C20H27N3O5
chebi:125162				5-methyl-2-[(3-methylphenyl)methylthio]-7-(2-methylpropyl)-N-phenyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide		447.598	C25H29N5OS	CC1=CC(=CC=C1)CSC2=NC3=NC(=C(C(N3N2)CC(C)C)C(=O)NC4=CC=CC=C4)C	InChI=1S/C25H29N5OS/c1-16(2)13-21-22(23(31)27-20-11-6-5-7-12-20)18(4)26-24-28-25(29-30(21)24)32-15-19-10-8-9-17(3)14-19/h5-12,14,16,21H,13,15H2,1-4H3,(H,27,31)(H,26,28,29)	BDVBVSQVSNXJDM-UHFFFAOYSA-N				lincs	LSM-36627;	;formula	C25H29N5OS
chebi:70948				N-(2-hydroxypentacosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		InChI=1S/C47H97N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-45(51)47(53)48-43(41-57-58(54,55)56-40-39-49(4,5)6)46(52)44(50)37-34-31-28-26-25-27-30-33-36-42(2)3/h42-46,50-52H,7-41H2,1-6H3,(H-,48,53,54,55)/t43-,44+,45?,46-/m0/s1	4-hydroxy-N-(2-hydroxypentacosanoyl)-15-methylhexadecasphinganine-1-phosphocholine	C47H97N2O8P	CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	849.25540	VNGVYDUINJVBDL-MSIKBXLWSA-N		chebi:70776		formula	C47H97N2O8P
chebi:117075				4-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione		COC1=CC(=CC(=C1OC)OC)C2=NNC(=S)N2CC=C	307.370	WYCLSGGCWPZUKL-UHFFFAOYSA-N	InChI=1S/C14H17N3O3S/c1-5-6-17-13(15-16-14(17)21)9-7-10(18-2)12(20-4)11(8-9)19-3/h5,7-8H,1,6H2,2-4H3,(H,16,21)	C14H17N3O3S				lincs	LSM-28522;	;formula	C14H17N3O3S
chebi:109837				2-(4-morpholinyl)-N-(2-phenylphenyl)propanamide		NLNQBSOZEVFYLC-UHFFFAOYSA-N	310.391	InChI=1S/C19H22N2O2/c1-15(21-11-13-23-14-12-21)19(22)20-18-10-6-5-9-17(18)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,20,22)	CC(C(=O)NC1=CC=CC=C1C2=CC=CC=C2)N3CCOCC3	C19H22N2O2				lincs	LSM-21265;	;formula	C19H22N2O2
chebi:109570				8-(2-furanyl)-6-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile		LLHVRXFKIUMHND-UHFFFAOYSA-N	InChI=1S/C24H24N4O3S/c1-24(2)13-16-17(14-25)22(26-21(18(16)15-32-24)19-5-3-11-30-19)27-7-9-28(10-8-27)23(29)20-6-4-12-31-20/h3-6,11-12H,7-10,13,15H2,1-2H3	448.539	C24H24N4O3S	CC1(CC2=C(C(=NC(=C2CS1)C3=CC=CO3)N4CCN(CC4)C(=O)C5=CC=CO5)C#N)C				lincs	LSM-20998;	;formula	C24H24N4O3S
chebi:17624		chebi:14192	chebi:23881	chebi:4690		dolichyl beta-D-mannosyl phosphate		602.73680	C31H55O9P	Dolichyl beta-D-mannosyl phosphate		chebi:15809		formula	C31H55O9P
chebi:60279				5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one		NVFRRJQWRZFDLM-UHFFFAOYSA-N	C27H27BrN2O	5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one	InChI=1S/C27H27BrN2O/c1-27(2)14-19-24-18-8-6-5-7-16(18)9-11-21(24)29-26(25(19)23(31)15-27)17-10-12-22(30(3)4)20(28)13-17/h5-13,26,29H,14-15H2,1-4H3	CN(C)c1ccc(cc1Br)C1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2	475.42000				pmid	20832749;	;formula	C27H27BrN2O
chebi:58441				L-2-aminopentanoic acid zwitterion		L-2-aminopentanoate	SNDPXSYFESPGGJ-BYPYZUCNSA-N	(2S)-2-ammoniopentanoate	CCC[C@H]([NH3+])C([O-])=O	C5H11NO2	InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1	117.14630		chebi:59869		formula	C5H11NO2
chebi:37339				thorium dioxide		thorium dioxide	InChI=1S/2O.Th	thoria	ThO2	264.03690	thorium(IV) oxide	ZCUFMDLYAMJYST-UHFFFAOYSA-N	O2Th	O=[Th]=O				cas	1314-20-1;	;gmelin	141638;	;formula	O2Th
chebi:100477				1-[(2R,3S)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea		PIYRLUCWZXVSBU-DRSNIGMVSA-N	C23H31ClFN3O5S	516.028	C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC	InChI=1S/C23H31ClFN3O5S/c1-16(13-28(17(2)15-29)23(30)26-21-8-6-5-7-20(21)25)22(33-4)14-27(3)34(31,32)19-11-9-18(24)10-12-19/h5-12,16-17,22,29H,13-15H2,1-4H3,(H,26,30)/t16-,17-,22-/m1/s1		chebi:35358		lincs	LSM-11851;	;formula	C23H31ClFN3O5S
chebi:74178				N-docosanoyl-15-methylhexadecasphinganine		CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C	N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]docosanamide	610.04950	InChI=1S/C39H79NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-31-34-39(43)40-37(35-41)38(42)33-30-27-24-21-19-20-23-26-29-32-36(2)3/h36-38,41-42H,4-35H2,1-3H3,(H,40,43)/t37-,38+/m0/s1	C39H79NO3	N-docosanoyl-15-methylhexadecadihydrosphingosine	HCXNRGLMSHTQGH-QPPIDDCLSA-N		chebi:70845		formula	C39H79NO3
chebi:77832				1-palmitoyl-2-butanoyl-sn-glycero-3-phosphocholine		1-palmitoyl-2-butyryl-sn-glycero-3-phosphocholine	C28H56NO8P	InChI=1S/C28H56NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(30)34-24-26(37-28(31)20-7-2)25-36-38(32,33)35-23-22-29(3,4)5/h26H,6-25H2,1-5H3/t26-/m1/s1	(2R)-2-(butyryloxy)-3-(hexadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	565.71990	(2R)-2-(butyryloxy)-3-(palmitoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	FFLOXQLYEUNLJS-AREMUKBSSA-N	1-hexadecanoyl-2-butanoyl-sn-glycero-3-phosphocholine	1-hexadecanoyl-2-butyryl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC		chebi:57643		pmid	2040620;	;formula	C28H56NO8P;	;reaxys	4043490
chebi:118160				2-[(2S,5S,6R)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(4-phenylphenyl)acetamide		C26H30N4O5	CC1=C(C(=NO1)C)NC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	InChI=1S/C26H30N4O5/c1-16-25(17(2)35-30-16)29-26(33)28-22-13-12-21(34-23(22)15-31)14-24(32)27-20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,21-23,31H,12-15H2,1-2H3,(H,27,32)(H2,28,29,33)/t21-,22-,23-/m0/s1	478.541	HUTGYGSTODGUGG-VABKMULXSA-N				lincs	LSM-29609;	;formula	C26H30N4O5
chebi:110241				2-[(1S,3R,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C20H21NO7S	419.450	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=CC=C4)CO)CC(=O)O	InChI=1S/C20H21NO7S/c22-11-18-20-16(9-13(27-18)10-19(23)24)15-8-12(6-7-17(15)28-20)21-29(25,26)14-4-2-1-3-5-14/h1-8,13,16,18,20-22H,9-11H2,(H,23,24)/t13-,16-,18+,20+/m1/s1	YMVYEFVBAYOYFR-GNYRAKODSA-N		chebi:35358		lincs	LSM-21690;	;formula	C20H21NO7S
chebi:73025				O-isovalerylcarnitine		CC(C)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	InChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3	245.31530	3-methylbutyrylcarnitine	C12H23NO4	IGQBPDJNUXPEMT-UHFFFAOYSA-N	3-[(3-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate		chebi:86492		hmdb	HMDB00688;	;pmid	16602101	23315938;	;formula	C12H23NO4;	;reaxys	5814736
chebi:111968				2-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		455.548	QTTOBGDGRJHAMA-MFEFFIJZSA-N	InChI=1S/C25H33N3O5/c1-16-13-26-17(2)15-33-22-12-18(27-24(29)19-8-6-7-9-21(19)31-4)10-11-20(22)25(30)28(3)14-23(16)32-5/h6-12,16-17,23,26H,13-15H2,1-5H3,(H,27,29)/t16-,17+,23-/m0/s1	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C	C25H33N3O5		chebi:24995		lincs	LSM-23381;	;formula	C25H33N3O5
chebi:25029				leukotriene		Leukotriene	leukotrienes	leucotriene	leukotriene	Leukotrien	leucotrienes		chebi:23899		formula	;	;pmid	10922142	9561094	8842590	6129158	15794321	6293196	3001504	9526099	6311078;	;lipid_maps_class	LMFA0302
chebi:95296				LSM-6641		C[C@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O	C19H22O6	InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1	IXORZMNAPKEEDV-SNTJWBGVSA-N	346.375		chebi:20858	chebi:38305		lincs	LSM-6641;	;formula	C19H22O6
chebi:132596				phosphatidylethanolamine 37:7		PE(37:7)	Phosphatidylethanolamine(37:7)	269.146	C42H70NO8P	[C@@H](COC(=O)*)(COP(OCC[NH3+])(=O)[O-])OC(=O)*	PE 37:7		chebi:64612		formula	C42H70NO8P
chebi:32153				Stealthin C		InChI=1S/C18H13NO4/c1-7-5-9-12(11(21)6-7)14-15(16(9)19)18(23)13-8(17(14)22)3-2-4-10(13)20/h2-6,16,20-21H,19H2,1H3	Cc1cc2C(N)C3=C(c2c(O)c1)C(=O)c1cccc(O)c1C3=O	C18H13NO4	307.301	Stealthin C	BNUJIESPRPGZOC-UHFFFAOYSA-N				kegg	C12392;	;formula	C18H13NO4
chebi:109392				N-[5-[2-(2,5-dimethoxyanilino)-4-thiazolyl]-4-methyl-2-thiazolyl]-2-methylpentanamide		JAZWKYQDMWHNDM-UHFFFAOYSA-N	InChI=1S/C21H26N4O3S2/c1-6-7-12(2)19(26)25-21-22-13(3)18(30-21)16-11-29-20(24-16)23-15-10-14(27-4)8-9-17(15)28-5/h8-12H,6-7H2,1-5H3,(H,23,24)(H,22,25,26)	446.589	CCCC(C)C(=O)NC1=NC(=C(S1)C2=CSC(=N2)NC3=C(C=CC(=C3)OC)OC)C	C21H26N4O3S2		chebi:51681		lincs	LSM-20790;	;formula	C21H26N4O3S2
chebi:97854				N-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-2-fluorobenzamide		C15H21FN2O3	DUQQDWAUZUWJHX-DDTOSNHZSA-N	C1C[C@@H]([C@H](O[C@H]1CCN)CO)NC(=O)C2=CC=CC=C2F	InChI=1S/C15H21FN2O3/c16-12-4-2-1-3-11(12)15(20)18-13-6-5-10(7-8-17)21-14(13)9-19/h1-4,10,13-14,19H,5-9,17H2,(H,18,20)/t10-,13+,14-/m1/s1	296.338				lincs	LSM-9233;	;formula	C15H21FN2O3
chebi:88023				alpha-mycolate type-3 (V')		(Z,Z)-dicyclopropyl-(Z)-Delta-alpha-mycolate	0.0	(CH2)l.(CH2)m.(CH2)n.(CH2)p.(CH2)q.C13H19O3		chebi:25436		pmid	12055308;	;formula	(CH2)l.(CH2)m.(CH2)n.(CH2)p.(CH2)q.C13H19O3
chebi:102573				(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxobutylamino)-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C25H40N4O5	InChI=1S/C25H40N4O5/c1-7-9-23(30)27-19-10-11-21-20(13-19)24(31)28(5)15-22(33-6)17(3)14-29(18(4)16-34-21)25(32)26-12-8-2/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,26,32)(H,27,30)/t17-,18-,22-/m1/s1	RUFIKNIWNRYTLQ-JBYIUTFZSA-N	476.610	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)NCCC)C		chebi:24995		lincs	LSM-13920;	;formula	C25H40N4O5
chebi:118281				N-[(2-fluorophenyl)methyl]-2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]-2-oxanyl]acetamide		COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3=CC=CC=C3F	466.525	BEKOLHWPUBERJD-WMQCIHAUSA-N	InChI=1S/C22H27FN2O6S/c1-30-16-6-9-18(10-7-16)32(28,29)25-20-11-8-17(31-21(20)14-26)12-22(27)24-13-15-4-2-3-5-19(15)23/h2-7,9-10,17,20-21,25-26H,8,11-14H2,1H3,(H,24,27)/t17-,20+,21-/m0/s1	C22H27FN2O6S				lincs	LSM-29730;	;formula	C22H27FN2O6S
chebi:98640				N-[(1S,3S,4aS,9aR)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		InChI=1S/C26H29FN2O5/c27-17-6-1-3-15(9-17)13-28-24(31)12-19-11-21-20-10-18(29-26(32)16-4-2-5-16)7-8-22(20)34-25(21)23(14-30)33-19/h1,3,6-10,16,19,21,23,25,30H,2,4-5,11-14H2,(H,28,31)(H,29,32)/t19-,21-,23-,25+/m0/s1	468.518	OPNBGVGHIKRRPP-YALMDMJRSA-N	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC(=CC=C5)F	C26H29FN2O5				lincs	LSM-10019;	;formula	C26H29FN2O5
chebi:126741				4-[(3aS,4S,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		C29H31N3O4	485.575	XZUSOFKMWDBHCV-DLNIMUOOSA-N	InChI=1S/C29H31N3O4/c1-31(2)29(34)20-6-4-19(5-7-20)21-8-9-24-23(14-21)28-22(25(16-33)30-24)11-12-32(28)15-18-3-10-26-27(13-18)36-17-35-26/h3-10,13-14,22,25,28,30,33H,11-12,15-17H2,1-2H3/t22-,25+,28-/m0/s1	CN(C)C(=O)C1=CC=C(C=C1)C2=CC3=C(C=C2)N[C@@H]([C@H]4[C@@H]3N(CC4)CC5=CC6=C(C=C5)OCO6)CO				lincs	LSM-38304;	;formula	C29H31N3O4
chebi:99042				LSM-10421		503.634	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4CC4)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C30H37N3O4/c1-19-15-33(20(2)17-34)30(36)28-27(24-11-7-8-12-25(24)32(28)4)23-10-6-5-9-22(23)18-37-26(19)16-31(3)29(35)21-13-14-21/h5-12,19-21,26,34H,13-18H2,1-4H3/t19-,20-,26-/m1/s1	YAQCSVWFCUIVLJ-XMERXJNXSA-N	C30H37N3O4		chebi:46867		lincs	LSM-10421;	;formula	C30H37N3O4
chebi:16738		chebi:11440	chebi:19350	chebi:909		2,4-dichlorophenol		C6H4Cl2O	2,4-Dichlorophenol	2,4-dichlorophenol	Oc1ccc(Cl)cc1Cl	InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H	HFZWRUODUSTPEG-UHFFFAOYSA-N	163.00076		chebi:23702		wikipedia	2\,4-Dichlorophenol;	;beilstein	742467;	;kegg	C02625;	;hmdb	HMDB04811;	;gmelin	261170;	;formula	C6H4Cl2O;	;um-bbd_compid	c0289;	;cas	120-83-2;	;pmid	10633543;	;reaxys	742467;	;metacyc	24-DICHLOROPHENOL
chebi:113550				2-hydroxy-N'-[(6-oxo-1-cyclohexa-2,4-dienylidene)methyl]benzohydrazide		C14H12N2O3	InChI=1S/C14H12N2O3/c17-12-7-3-1-5-10(12)9-15-16-14(19)11-6-2-4-8-13(11)18/h1-9,15,18H,(H,16,19)	256.257	C1=CC=C(C(=C1)C(=O)NNC=C2C=CC=CC2=O)O	NCCJLHWEUIAECU-UHFFFAOYSA-N		chebi:53443		lincs	LSM-24975;	;formula	C14H12N2O3
chebi:45666				SDZ 35-682		395.53784	1-(4-cyclohexylphenoxy)-3-[4-(pyridin-2-yl)piperazin-1-yl]propan-2-ol	1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-PYRIDYL)-PIPERAZINE	BZJHCQBNFUNZPJ-UHFFFAOYSA-N	InChI=1S/C24H33N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h4-5,8-13,20,22,28H,1-3,6-7,14-19H2	C24H33N3O2	OC(COc1ccc(cc1)C1CCCCC1)CN1CCN(CC1)c1ccccn1		chebi:35618		pdbechem	SDZ;	;pmid	7741522;	;formula	C24H33N3O2
chebi:102985				1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-methoxyphenyl)urea		CN1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)OC	C27H34N4O6	InChI=1S/C27H34N4O6/c1-30-9-11-31(12-10-30)25(33)15-20-14-22-21-13-18(5-8-23(21)37-26(22)24(16-32)36-20)29-27(34)28-17-3-6-19(35-2)7-4-17/h3-8,13,20,22,24,26,32H,9-12,14-16H2,1-2H3,(H2,28,29,34)/t20-,22+,24+,26-/m0/s1	510.583	OQZDFPDHTDCUCP-RXDHMRHRSA-N				lincs	LSM-14331;	;formula	C27H34N4O6
chebi:121227				2-[(5-bromo-2-thiophenyl)sulfonyl-methylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide		CC1=CC2=C(C=C1)N=C(S2)NC(=O)CN(C)S(=O)(=O)C3=CC=C(S3)Br	C15H14BrN3O3S3	460.392	InChI=1S/C15H14BrN3O3S3/c1-9-3-4-10-11(7-9)23-15(17-10)18-13(20)8-19(2)25(21,22)14-6-5-12(16)24-14/h3-7H,8H2,1-2H3,(H,17,18,20)	FCQUWWDXGSTWHJ-UHFFFAOYSA-N				lincs	LSM-32670;	;formula	C15H14BrN3O3S3
chebi:29242				arsenite(1-)		AQLMHYSWFMLWBS-UHFFFAOYSA-N	[AsO(OH)2](-)	124.93568	dihydroxidooxidoarsenate(1-)	dihydrogen arsenite	H2AsO3(-)	InChI=1S/AsH2O3/c2-1(3)4/h2-3H/q-1	arsenite	O[As](O)[O-]	AsH2O3				formula	AsH2O3
chebi:127213				(3aR,4R,9bS)-8-bromo-N-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		434.302	QTMRYFNHJBKWDN-AGRHKRQWSA-N	InChI=1S/C20H21BrFN3O2/c1-24-17-7-6-12(21)10-14(17)19-13(18(24)11-26)8-9-25(19)20(27)23-16-5-3-2-4-15(16)22/h2-7,10,13,18-19,26H,8-9,11H2,1H3,(H,23,27)/t13-,18-,19-/m0/s1	C20H21BrFN3O2	CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)Br)C(=O)NC4=CC=CC=C4F)CO				lincs	LSM-38773;	;formula	C20H21BrFN3O2
chebi:104072				3-(2,4-dichlorophenoxy)-1-(2,3-dimethylphenyl)-4-(propylaminomethyl)-2-azetidinone		CCCNCC1C(C(=O)N1C2=CC=CC(=C2C)C)OC3=C(C=C(C=C3)Cl)Cl	PABJFNUPGAPYHR-UHFFFAOYSA-N	InChI=1S/C21H24Cl2N2O2/c1-4-10-24-12-18-20(27-19-9-8-15(22)11-16(19)23)21(26)25(18)17-7-5-6-13(2)14(17)3/h5-9,11,18,20,24H,4,10,12H2,1-3H3	C21H24Cl2N2O2	407.334		chebi:50695		lincs	LSM-15430;	;formula	C21H24Cl2N2O2
chebi:127412				N-[[(3R,9S,10R)-16-benzamido-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		LFSFSXVVLAKPPY-WRZBRUQPSA-N	InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26-,32-/m1/s1	C35H44N4O6	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	616.748		chebi:24995		lincs	LSM-38970;	;formula	C35H44N4O6
chebi:43785				2-[(3S)-3-aminopiperidin-1-yl]-1-(2-cyanobenzyl)-5-methyl-4,6-dioxo-3,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-1-ium		365.40928	InChI=1S/C19H20N6O2/c1-23-17(26)15-16(18(23)27)25(10-13-6-3-2-5-12(13)9-20)19(22-15)24-8-4-7-14(21)11-24/h2-3,5-6,14H,4,7-8,10-11,21H2,1H3/p+1/t14-/m0/s1	2-[(3S)-3-aminopiperidin-1-yl]-1-(2-cyanobenzyl)-5-methyl-4,6-dioxo-3,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-1-ium	C19H21N6O2	[H]N([H])[C@]1([H])C([H])([H])N(c2n([H])c3C(=O)N(C(=O)c3[n+]2C([H])([H])c2c([H])c([H])c([H])c([H])c2C#N)C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]	2-[(3S)-3-AMINOPIPERIDIN-1-YL]-1-(2-CYANOBENZYL)-5-METHYL-4,6-DIOXO-3,4,5,6-TETRAHYDROPYRROLO[3,4-D]IMIDAZOL-1-IUM	WVRGIUWTFUXDGX-AWEZNQCLSA-O		chebi:22702		pdbechem	LIR;	;formula	C19H21N6O2
chebi:75562				1-monomyristoylglycerol		C17H34O4	1-tetradecanoylglycerol	DCBSHORRWZKAKO-UHFFFAOYSA-N	302.44950	2,3-dihydroxypropyl tetradecanoate	InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3	monomyristin	1-myristoyl glycerol	CCCCCCCCCCCCCC(=O)OCC(O)CO		chebi:35759	chebi:87691		pmid	23475189;	;formula	C17H34O4;	;reaxys	1727502
chebi:75524				2,3-diacyl-sn-glycerol		2,3-diglyceride	OC[C@H](COC([*])=O)OC([*])=O	2,3-diacylglycerol	C5H6O5R2	2,3-diacyl-sn-glycerol		chebi:49172		formula	C5H6O5R2
chebi:70382				3-acetyltrichorabdal C		[H][C@@]12CC[C@@]3([H])[C@@]4(CC[C@H](O)[C@@](C)(COC(C)=O)[C@H]4C=O)C(OC(=O)[C@]3(C1)C(=O)C2=C)C(C)=O	C24H30O8	InChI=1S/C24H30O8/c1-12-15-5-6-16-23(20(13(2)26)32-21(30)24(16,9-15)19(12)29)8-7-18(28)22(4,17(23)10-25)11-31-14(3)27/h10,15-18,20,28H,1,5-9,11H2,2-4H3/t15-,16+,17-,18+,20?,22+,23-,24+/m1/s1	446.49020	CMMQSPXUURNCEY-NIXAFCJBSA-N		chebi:18946		pmid	20949916;	;formula	C24H30O8
chebi:118493				1-[(2S,3S,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-cyclohexylurea		DFLSSFAMCLDBJA-YSIASYRMSA-N	C1CCC(CC1)NC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCNS(=O)(=O)C3=CC=C(C=C3)Cl	C21H32ClN3O5S	474.016	InChI=1S/C21H32ClN3O5S/c22-15-6-9-18(10-7-15)31(28,29)23-13-12-17-8-11-19(20(14-26)30-17)25-21(27)24-16-4-2-1-3-5-16/h6-7,9-10,16-17,19-20,23,26H,1-5,8,11-14H2,(H2,24,25,27)/t17-,19-,20+/m0/s1				lincs	LSM-29942;	;formula	C21H32ClN3O5S
chebi:57843				L-selenocysteine zwitterion		(2R)-2-ammonio-3-selanylpropanoate	(2R)-2-azaniumyl-3-selanylpropanoate	L-selenocysteine	C3H7NO2Se	168.05000	[NH3+][C@@H](C[SeH])C([O-])=O	InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1	ZKZBPNGNEQAJSX-REOHCLBHSA-N				formula	C3H7NO2Se
chebi:100043				2-[(2S,4aS,12aR)-8-[[(4-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		458.892	SDVZNQMNQVCLRJ-QRFRQXIXSA-N	InChI=1S/C23H23ClN2O6/c1-26-18-8-7-16(11-21(27)28)32-20(18)12-31-19-9-6-15(10-17(19)23(26)30)25-22(29)13-2-4-14(24)5-3-13/h2-6,9-10,16,18,20H,7-8,11-12H2,1H3,(H,25,29)(H,27,28)/t16-,18-,20-/m0/s1	C23H23ClN2O6	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)Cl)CC(=O)O				lincs	LSM-11422;	;formula	C23H23ClN2O6
chebi:36221				lipoxin D4		512.66038	UBZUEDFBRKNTOQ-VPZYMNCUSA-N	S-{(1R,2E,4E,6Z,8E,10S)-1-[(1S)-4-carboxy-1-hydroxybutyl]-10-hydroxypentadeca-2,4,6,8-tetraen-1-yl}-L-cysteinylglycine	InChI=1S/C25H40N2O7S/c1-2-3-8-12-19(28)13-9-6-4-5-7-10-15-22(21(29)14-11-16-23(30)31)35-18-20(26)25(34)27-17-24(32)33/h4-7,9-10,13,15,19-22,28-29H,2-3,8,11-12,14,16-18,26H2,1H3,(H,27,34)(H,30,31)(H,32,33)/b6-4-,7-5+,13-9+,15-10+/t19-,20-,21-,22+/m0/s1	CCCCC[C@H](O)\\C=C\\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O	Glycine, N-(S-(1-(4-carboxy-1-hydroxybutyl)-10-hydroxy-2,4,6,8-pentadecatetraenyl)-L-cysteinyl)-, (1R-(1R*(S*),2E,4E,6Z,8E,10S*))-	LXD4	C25H40N2O7S		chebi:6497		cas	85994-54-3;	;formula	C25H40N2O7S
chebi:90957				sugammadex(8-)		O1[C@H](CSCCC(=O)[O-])[C@@H]2[C@H](O)[C@@H](O)[C@H]1O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@@H]([C@@H]([C@H]9O)O)O2)CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC([O-])=O)CSCCC(=O)[O-]	InChI=1S/C72H112O48S8/c73-33(74)1-9-121-17-25-57-41(89)49(97)65(105-25)114-58-26(18-122-10-2-34(75)76)107-67(51(99)43(58)91)116-60-28(20-124-12-4-36(79)80)109-69(53(101)45(60)93)118-62-30(22-126-14-6-38(83)84)111-71(55(103)47(62)95)120-64-32(24-128-16-8-40(87)88)112-72(56(104)48(64)96)119-63-31(23-127-15-7-39(85)86)110-70(54(102)46(63)94)117-61-29(21-125-13-5-37(81)82)108-68(52(100)44(61)92)115-59-27(19-123-11-3-35(77)78)106-66(113-57)50(98)42(59)90/h25-32,41-72,89-104H,1-24H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/p-8/t25-,26-,27-,28-,29-,30-,31-,32-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m1/s1	1994.099	WHRODDIHRRDWEW-VTHZAVIASA-F	sugammadex octa-anion	sugammadex octaanion	C72H104O48S8		chebi:63551		formula	C72H104O48S8
chebi:59898				3-iodo-L-tyrosine zwitterion		InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1	(2S)-2-azaniumyl-3-(4-hydroxy-3- iodophenyl)propanoate	UQTZMGFTRHFAAM-ZETCQYMHSA-N	C9H10INO3	307.08510	3-iodo-L-tyrosine	[NH3+][C@@H](Cc1ccc(O)c(I)c1)C([O-])=O				formula	C9H10INO3
chebi:490877		chebi:158219	chebi:475381	chebi:4516	chebi:39738	chebi:668806		didanosine		2,3-dideoxyinosine	dideoxyinosine	C10H12N4O3	2',3'-dideoxyinosine	Didanosine	9-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,9-dihydro-6H-purin-6-one	didanosinum	BXZVVICBKDXVGW-NKWVEPMBSA-N	DDI	236.22730	InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1	didanosina	ddIno	9-((2R,5S)-5-Hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purin-6-one	9-((2R,5S)-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-1H-purin-6(9H)-one	didanosine	ddI	9-((2S,5R)-5-Hydroxymethyl-tetrahydro-furan-2-yl)-9H-purin-6-ol	OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc[nH]c2=O		chebi:48442		wikipedia	Didanosine;	;beilstein	3619529;	;lincs	LSM-6017;	;kegg	D00296	C06953;	;formula	236.22730	C10H12N4O3;	;drugbank	DB00900;	;cas	69655-05-6;	;patent	EP206497;	;pmid	10386939	1619614	18549801	17046264;	;pdbechem	2DI
chebi:125943				[(2S,3R)-1-(cyclopentylmethyl)-6-ethylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol		C20H30N2O3S	378.531	CCS(=O)(=O)N1CC2(C1)[C@@H]([C@H](N2CC3CCCC3)CO)C4=CC=CC=C4	InChI=1S/C20H30N2O3S/c1-2-26(24,25)21-14-20(15-21)19(17-10-4-3-5-11-17)18(13-23)22(20)12-16-8-6-7-9-16/h3-5,10-11,16,18-19,23H,2,6-9,12-15H2,1H3/t18-,19-/m1/s1	CJXWLRNZKMQXON-RTBURBONSA-N				lincs	LSM-37510;	;formula	C20H30N2O3S
chebi:87626				6beta-hydroxyestrone		(6beta)-3,6-dihydroxyestra-1,3,5(10)-trien-17-one	HTORTGVWUGQTHQ-UHOVARLQSA-N	6beta-hydroxyestrone	286.366	C18H22O3	InChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-16,19-20H,4-7,9H2,1H3/t12-,13-,15+,16-,18+/m1/s1	C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)[C@@H](C3)O)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]	3,6beta-dihydroxy-estra-1,3,5(10)-trien-17-one		chebi:19168		pmid	1606050	12865317	9192820;	;formula	C18H22O3;	;reaxys	6904811
chebi:70756				trans-3-hydroxy-D-proline		O[C@@H]1CCN[C@H]1C(O)=O	131.12990	C5H9NO3	(2R,3R)-3-hydroxypyrrolidine-2-carboxylic acid	BJBUEDPLEOHJGE-QWWZWVQMSA-N	InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1	(3R)-3-hydroxy-D-proline		chebi:64368		reaxys	471960;	;formula	C5H9NO3;	;pmid	22770225
chebi:2750				Antheridiogen-An		JTZFSLGTRUNHFY-QZVHHHNJSA-N	C20H24O6	346.375	C[C@]12[C@H]3[C@H](C(O)=O)C4=C[C@H]5CC[C@@]4([C@@H](O)C5=C)[C@@]3(CC[C@@H]1O)OC2=O	InChI=1S/C19H22O6/c1-8-9-3-5-18(14(8)21)10(7-9)12(15(22)23)13-17(2)11(20)4-6-19(13,18)25-16(17)24/h7,9,11-14,20-21H,1,3-6H2,2H3,(H,22,23)/t9-,11+,12-,13-,14+,17-,18-,19+/m1/s1	Antheridiogen-An		chebi:37581		cas	34327-25-8;	;kegg	C09062;	;knapsack	C00003403;	;formula	C20H24O6
chebi:121232				1-(4-carbamoyl-2-nitrophenyl)-4-piperidinecarboxylic acid methyl ester		ZVHOUFHRSMKNSR-UHFFFAOYSA-N	COC(=O)C1CCN(CC1)C2=C(C=C(C=C2)C(=O)N)[N+](=O)[O-]	C14H17N3O5	307.302	InChI=1S/C14H17N3O5/c1-22-14(19)9-4-6-16(7-5-9)11-3-2-10(13(15)18)8-12(11)17(20)21/h2-3,8-9H,4-7H2,1H3,(H2,15,18)				lincs	LSM-32675;	;formula	C14H17N3O5
chebi:129876				LSM-41427		C25H28N2O3	InChI=1S/C25H28N2O3/c1-3-8-18-11-13-19(14-12-18)23-21(15-28)27(22(29)4-2)25(23)16-26(17-25)24(30)20-9-6-5-7-10-20/h3,5-14,21,23,28H,4,15-17H2,1-2H3/t21-,23+/m0/s1	PXRWFIGLNIQOHC-JTHBVZDNSA-N	404.502	CCC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=C3)C4=CC=C(C=C4)C=CC)CO				lincs	LSM-41427;	;formula	C25H28N2O3
chebi:107488				4-[[2,6-bis(4-morpholinyl)-3-pyridinyl]amino]-4-oxo-2-butenoic acid		DWSNGRJYFBPVHN-UHFFFAOYSA-N	362.381	C1COCCN1C2=NC(=C(C=C2)NC(=O)C=CC(=O)O)N3CCOCC3	C17H22N4O5	InChI=1S/C17H22N4O5/c22-15(3-4-16(23)24)18-13-1-2-14(20-5-9-25-10-6-20)19-17(13)21-7-11-26-12-8-21/h1-4H,5-12H2,(H,18,22)(H,23,24)				lincs	LSM-18843;	;formula	C17H22N4O5
chebi:68423				seco-plakortolide K		(4R,5R)-4-hydroxy-5-[(2S)-2-hydroxy-2-methyl-14-phenyltetradecyl]-5-methyldihydrofuran-2(3H)-one	APUHCCTYZGXKTG-DMTNHVFBSA-N	InChI=1S/C26H42O4/c1-25(29,21-26(2)23(27)20-24(28)30-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,23,27,29H,3-10,12,15-16,19-21H2,1-2H3/t23-,25+,26-/m1/s1	C26H42O4	C[C@](O)(CCCCCCCCCCCCc1ccccc1)C[C@@]1(C)OC(=O)C[C@H]1O	418.60930		chebi:22950		reaxys	21309207;	;formula	C26H42O4;	;pmid	21261297
chebi:103924				1-[[1-(1,3-benzodioxol-5-ylmethyl)-5-tetrazolyl]-(2-fluorophenyl)methyl]-4-(2-furanylmethyl)piperazine		476.504	C1CN(CCN1CC2=CC=CO2)C(C3=CC=CC=C3F)C4=NN=NN4CC5=CC6=C(C=C5)OCO6	InChI=1S/C25H25FN6O3/c26-21-6-2-1-5-20(21)24(31-11-9-30(10-12-31)16-19-4-3-13-33-19)25-27-28-29-32(25)15-18-7-8-22-23(14-18)35-17-34-22/h1-8,13-14,24H,9-12,15-17H2	RHPYTLPXMYNISV-UHFFFAOYSA-N	C25H25FN6O3				lincs	LSM-15277;	;formula	C25H25FN6O3
chebi:121694				1-(4-methoxyphenyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea		CHSUNINMMIQXAL-UHFFFAOYSA-N	InChI=1S/C16H15N3O3/c1-10-17-14-9-12(5-8-15(14)22-10)19-16(20)18-11-3-6-13(21-2)7-4-11/h3-9H,1-2H3,(H2,18,19,20)	C16H15N3O3	CC1=NC2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC	297.309				lincs	LSM-33137;	;formula	C16H15N3O3
chebi:127988				(6R,7R,8R)-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-7-(4-pyridin-4-ylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C21H23N3O4/c1-28-13-20(27)23-10-17-21(18(12-25)24(17)19(26)11-23)16-4-2-14(3-5-16)15-6-8-22-9-7-15/h2-9,17-18,21,25H,10-13H2,1H3/t17-,18-,21+/m0/s1	ZAUUIHFOYHZVES-BBTUJRGHSA-N	C21H23N3O4	COCC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=NC=C4	381.426				lincs	LSM-39544;	;formula	C21H23N3O4
chebi:110780				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[[4-(2-pyridinyl)phenyl]methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C33H42N4O4	JEZVAYALKLQWEA-JLELKNTQSA-N	558.712	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C)OC)C	InChI=1S/C33H42N4O4/c1-6-9-32(38)35-27-15-16-28-30(18-27)41-22-24(3)37(19-23(2)31(40-5)21-36(4)33(28)39)20-25-11-13-26(14-12-25)29-10-7-8-17-34-29/h7-8,10-18,23-24,31H,6,9,19-22H2,1-5H3,(H,35,38)/t23-,24+,31-/m0/s1		chebi:24995		lincs	LSM-22224;	;formula	C33H42N4O4
chebi:66493				yinyanghuo B		InChI=1S/C25H26O6/c1-13(2)5-6-15-7-16(8-17(25(15)30)9-19(27)14(3)4)22-12-21(29)24-20(28)10-18(26)11-23(24)31-22/h5,7-8,10-12,19,26-28,30H,3,6,9H2,1-2,4H3	422.47030	5,7-dihydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)-5-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one	C25H26O6	CC(C)=CCc1cc(cc(CC(O)C(C)=C)c1O)-c1cc(=O)c2c(O)cc(O)cc2o1	FIZBURLMLRCZTA-UHFFFAOYSA-N		chebi:35681		pmid	8699184;	;formula	C25H26O6;	;lipid_maps_instance	LMPK12110417
chebi:59991				4-(hydroxylamino)-N,N-dimethylaniline		4-(N,N-dimethylamino)phenylhydroxylamine	OQCYOHPVXHQWSI-UHFFFAOYSA-N	N'-hydroxy-4-N,N-dimethylbenzene-1,4-diamine	C8H12N2O	152.19370	4-(hydroxylamino)-N,N-dimethylaniline	CN(C)c1ccc(NO)cc1	InChI=1S/C8H12N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6,9,11H,1-2H3		chebi:16269		beilstein	1865342;	;pmid	4335090;	;formula	C8H12N2O
chebi:102011				N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]-2-pyrazinecarboxamide		434.511	LUVVHBIYDBULDN-WDYCEAGBSA-N	C20H26N4O5S	InChI=1S/C20H26N4O5S/c1-14-3-2-4-16(11-14)30(27,28)24-17-6-5-15(29-19(17)13-25)7-8-23-20(26)18-12-21-9-10-22-18/h2-4,9-12,15,17,19,24-25H,5-8,13H2,1H3,(H,23,26)/t15-,17+,19-/m0/s1	CC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCNC(=O)C3=NC=CN=C3				lincs	LSM-13372;	;formula	C20H26N4O5S
chebi:44828				4-hydroxy-1,2,5-oxadiazole-3-carboxylic acid		C3H2N2O4	IBRWUZLLHSXPKL-UHFFFAOYSA-N	130.05906	4-hydroxy-1,2,5-oxadiazole-3-carboxylic acid	[H]OC(=O)c1nonc1O[H]	4-HYDROXY-1,2,5-OXADIAZOLE-3-CARBOXYLIC ACID	InChI=1S/C3H2N2O4/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)		chebi:25384		pdbechem	OXQ;	;formula	C3H2N2O4
chebi:92968				2-chloro-6-(4-piperidinylthio)pyridine		C1CNCCC1SC2=NC(=CC=C2)Cl	GGALEXMXDMUMDM-UHFFFAOYSA-N	228.743	InChI=1S/C10H13ClN2S/c11-9-2-1-3-10(13-9)14-8-4-6-12-7-5-8/h1-3,8,12H,4-7H2	C10H13ClN2S		chebi:35683		lincs	LSM-3232;	;formula	C10H13ClN2S
chebi:30371				(SPY-5)-pentacyanonickelate(3-)		188.78060	[Ni(CN)5](3-)	(SPY-5)-pentacyanidonickelate(3-)	InChI=1S/5CN.Ni/c5*1-2;/q;;;;;-3	N#C[Ni-3](C#N)(C#N)(C#N)C#N	BREALYYSCXGMLN-UHFFFAOYSA-N	C5N5Ni	(SPY-5)-pentacyanidonickelate(II)		chebi:35439		gmelin	306116	306115;	;formula	C5N5Ni;	;molbase	969
chebi:28181		chebi:825	chebi:19214		2',3'-cyclic GMP		cyclic guanosine 2',3'-monophosphate	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@H]2OP(O)(=O)O[C@@H]12	guanosine 2',3'-cyclic phosphate	345.20530	O(2'),O(3')-hydroxyphosphoryl-guanosine	InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1	2-amino-9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-1,9-dihydro-6H-purin-6-one	guanosine 2',3'-cyclic monophosphate	2',3'-Cyclic GMP	guanosine cyclic-2',3'-monophosphate	C10H12N5O7P	UASRYODFRYWBRC-UUOKFMHZSA-N	guanosine cyclic 2',3'-(hydrogen phosphate)		chebi:19217		cas	634-02-6;	;kegg	C06194;	;reaxys	59789;	;formula	C10H12N5O7P;	;metacyc	CPD-3709
chebi:106064				3-[[(3,5-dichloro-4-ethoxyphenyl)-oxomethyl]amino]benzoic acid		C16H13Cl2NO4	CCOC1=C(C=C(C=C1Cl)C(=O)NC2=CC=CC(=C2)C(=O)O)Cl	InChI=1S/C16H13Cl2NO4/c1-2-23-14-12(17)7-10(8-13(14)18)15(20)19-11-5-3-4-9(6-11)16(21)22/h3-8H,2H2,1H3,(H,19,20)(H,21,22)	354.185	DZVLONPTRXOCBT-UHFFFAOYSA-N		chebi:22702		lincs	LSM-17425;	;formula	C16H13Cl2NO4
chebi:83287				3,4-dichlorobenzoate		VPHHJAOJUJHJKD-UHFFFAOYSA-M	190.00400	3,4-dichlorobenzoate	InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)/p-1	C7H3Cl2O2	[O-]C(=O)c1ccc(Cl)c(Cl)c1		chebi:23133		reaxys	3665338;	;formula	C7H3Cl2O2
chebi:75689				malvidin 3-O-(6-O-acetyl-beta-D-glucoside)		WGYWEDJQQFKGID-FGBFUVBKSA-O	Malvidin 3-(6''-acetylglucoside)	InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1/t19-,21-,22+,23-,25-/m1/s1	C25H27O13	COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O	5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenium-3-yl 6-O-acetyl-beta-D-glucopyranoside	535.47410		chebi:35618	chebi:22798		reaxys	7402248;	;formula	C25H27O13;	;lipid_maps_instance	LMPK12010381
chebi:70438				2''O-acetylplatycodin D		[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4([C@H](O)C[C@@]32C)C(=O)O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@]2([H])O[C@@H](C)[C@]([H])(O[C@@H]3OC[C@@H](O)[C@]([H])(O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2OC(C)=O)C1(CO)CO	InChI=1S/C59H94O29/c1-24-41(84-47-40(74)42(30(67)19-78-47)85-51-45(75)58(77,22-63)23-80-51)39(73)44(82-25(2)64)50(81-24)86-43-35(69)29(66)18-79-49(43)88-52(76)59-13-12-53(3,4)14-27(59)26-8-9-32-54(5)15-28(65)46(87-48-38(72)37(71)36(70)31(17-60)83-48)57(20-61,21-62)33(54)10-11-55(32,6)56(26,7)16-34(59)68/h8,24,27-51,60-63,65-75,77H,9-23H2,1-7H3/t24-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51-,54+,55+,56+,58+,59+/m0/s1	C59H94O29	CNHZRRBWLMSLDX-WNHLAMKZSA-N	1267.36030				kegg	C17443;	;chemspider	26377615;	;pmid	20939516;	;formula	C59H94O29
chebi:29235				hydrogen(.)		1.00794	monohydrogen	InChI=1S/H	[H]	YZCKVEUIGOORGS-UHFFFAOYSA-N	hydrogen(.)	H	H(.)		chebi:33251		formula	H
chebi:95196				LSM-6483		CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3	C19H17N3O	TXDUTHBFYKGSAH-UHFFFAOYSA-N	303.358	InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3				lincs	LSM-6483;	;formula	C19H17N3O
chebi:86471				pyrite		InChI=1S/Fe.S2/c;1-2/q+2;-2	fool's gold	FeS2	[Fe++].[S-][S-]	iron persulfide	iron(2+) disulfide	iron disulfide	NIFIFKQPDTWWGU-UHFFFAOYSA-N	119.97500				cas	1309-36-0;	;wikipedia	Pyrite;	;pmid	25381488	25666234	25646928	25941034	25804530	25588180	25792435	25720669	25970929	26026959	25935408	26087015	26077541	25714842	25644191;	;formula	FeS2;	;reaxys	11329938	16539389
chebi:86555				3-pyridine aldoxime		pyridine-3-carbaldehyde oxime	C6H6N2O	Nicotinaldoxime	nicotinaldehyde oxime	InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+	YBKOPFQCLSPTPV-VMPITWQZSA-N	3-pyridinecarboxaldehyde oxime	3-formylpyridine oxime	N-[(E)-(pyridin-3-yl)methylidene]hydroxylamine	122.12460	O\\N=C\\c1cccnc1		chebi:22307		cas	1193-92-6;	;reaxys	8308192;	;formula	C6H6N2O
chebi:119811				4-[(2,6-dichlorophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione		InChI=1S/C18H12Cl2N6S/c19-13-7-4-8-14(20)12(13)10-21-26-17(24-25-18(26)27)16-9-15(22-23-16)11-5-2-1-3-6-11/h1-10H,(H,22,23)(H,25,27)	415.301	C1=CC=C(C=C1)C2=NNC(=C2)C3=NNC(=S)N3N=CC4=C(C=CC=C4Cl)Cl	C18H12Cl2N6S	FEXGDGJDKCAICW-UHFFFAOYSA-N				lincs	LSM-31255;	;formula	C18H12Cl2N6S
chebi:114634				2-[[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-furanyl]-oxomethyl]amino]acetic acid ethyl ester		345.347	HOSWDHAYFAMUHG-UHFFFAOYSA-N	InChI=1S/C18H19NO6/c1-3-22-17(20)10-19-18(21)13-9-15(25-11(13)2)12-4-5-14-16(8-12)24-7-6-23-14/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,19,21)	C18H19NO6	CCOC(=O)CNC(=O)C1=C(OC(=C1)C2=CC3=C(C=C2)OCCO3)C		chebi:51569		lincs	LSM-26096;	;formula	C18H19NO6
chebi:102883				1-[(2S,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]urea		FEKMHVLVYAIVTJ-QQMNAOGKSA-N	InChI=1S/C24H32F3N3O3/c1-16(23(33-4)14-29(3)13-18-11-20(26)7-10-22(18)27)12-30(17(2)15-31)24(32)28-21-8-5-19(25)6-9-21/h5-11,16-17,23,31H,12-15H2,1-4H3,(H,28,32)/t16-,17-,23-/m0/s1	467.525	C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)CC2=C(C=CC(=C2)F)F)OC	C24H32F3N3O3				lincs	LSM-14229;	;formula	C24H32F3N3O3
chebi:32564				lysinium(1+)		lysinium(1+)	KDXKERNSBIXSRK-UHFFFAOYSA-O	InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1	lysine monocation	lysinium	2,6-diammoniohexanoate	147.19558	[NH3+]CCCCC([NH3+])C([O-])=O	C6H15N2O2				formula	C6H15N2O2
chebi:94538				4-(1-pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone		307.385	COC1=CC(=C(C(=C1)OC)C(=O)CCCN2CCCC2)OC	OWYLAEYXIQKAOL-UHFFFAOYSA-N	C17H25NO4	InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3		chebi:76224		lincs	LSM-5365;	;formula	C17H25NO4
chebi:120740				2-furancarboxylic acid (7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c][1]benzopyran-9-yl) ester		C18H14O5	InChI=1S/C18H14O5/c1-10-8-14-16(11-4-2-5-12(11)17(19)22-14)15(9-10)23-18(20)13-6-3-7-21-13/h3,6-9H,2,4-5H2,1H3	GNVMAYLULBCWMI-UHFFFAOYSA-N	310.301	CC1=CC2=C(C3=C(CCC3)C(=O)O2)C(=C1)OC(=O)C4=CC=CO4				lincs	LSM-32182;	;formula	C18H14O5
chebi:18150		chebi:11544	chebi:11785	chebi:19523	chebi:11786	chebi:20003	chebi:1053	chebi:29477		7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid		O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)CC(=O)C(O)=O	DAHP	3-deoxy-7-O-phosphono-D-arabino-hept-2-ulosonic acid	3-Deoxy-arabino-heptulonate 7-phosphate	2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate	2-Dahp	PJWIPEXIFFQAQZ-PUFIMZNGSA-N	288.14588	C7H13O10P	3-Deoxy-D-arabino-heptulosonic acid 7-phosphate	3-deoxy-D-arabino-heptulosonate-7-phosphate	3-Deoxy-D-arabino-hept-2-ulosonate 7-phosphate	InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/t3-,5-,6+/m1/s1	3-deoxy-D-arabino-2-heptulosonic acid 7-(dihydrogen phosphate)				beilstein	9347056;	;cas	2627-73-8;	;kegg	C04691;	;knapsack	C00007497;	;formula	C7H13O10P
chebi:110603				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		FSHTZNFJOZLSSX-MDOVXXIYSA-N	InChI=1S/C22H32F3N3O4/c1-14-11-28(9-8-22(23,24)25)15(2)13-32-19-10-17(26-16(3)29)6-7-18(19)21(30)27(4)12-20(14)31-5/h6-7,10,14-15,20H,8-9,11-13H2,1-5H3,(H,26,29)/t14-,15+,20-/m0/s1	459.503	C22H32F3N3O4	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F		chebi:24995		lincs	LSM-22048;	;formula	C22H32F3N3O4
chebi:28462		chebi:2525	chebi:40717	chebi:22275		ajmaline		CJDRUOGAGYHKKD-HEFSZTOGSA-N	Ajmaline	(5aR,6S,8S,10S,11S,11aS,12aR,13R)-5-methyl-5a,6,8,9,10,11,11a,12-octahydro-5H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizine-8,13-diol	InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1	326.43272	(+)-Ajmaline	[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](O)C31)c1ccccc1N(C)[C@@]24[H]	ajmalan-17alpha,21alpha-diol	C20H26N2O2		chebi:73080		cas	4360-12-7;	;drugbank	DB01426;	;kegg	D00199	C06542;	;knapsack	C00024294	C00001679;	;formula	C20H26N2O2
chebi:74081				1-archaetidyl-1D-myo-inositol 3-phosphate		saturated archaetidylinositol 3-phosphate	2,3-diphytanyl-sn-glycero-1-phospho-(1'-myo-inositol-3'-phosphate)	975.25740	ZEUIOZPPYUDCRR-YLALLHFRSA-N	archaetidylinositol phosphate	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	1-saturated archaetidyl-1D-myo-inositol 3-phosphate	(1R,2R,3S,4R,5S,6S)-3-({[(2S)-2,3-bis{[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl dihydrogen phosphate	C49H100O14P2	AIP	InChI=1S/C49H100O14P2/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-59-33-43(60-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4)34-61-65(57,58)63-49-46(52)44(50)45(51)48(47(49)53)62-64(54,55)56/h35-53H,11-34H2,1-10H3,(H,57,58)(H2,54,55,56)/t37-,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49+/m1/s1		chebi:35771	chebi:64611		metacyc	CPD-15255;	;formula	C49H100O14P2;	;pmid	19740749
chebi:90214				Luxol fast blue MBS(2-)		WPFRZRORZCBVMI-UHFFFAOYSA-L	C32H14CuN8O6S2	Luxol fast blue MBS dianion	InChI=1S/C32H16N8O6S2.Cu/c41-47(42,43)21-13-5-11-19-23(21)32-38-28-18-10-4-2-8-16(18)26(34-28)36-30-20-12-6-14-22(48(44,45)46)24(20)31(40-30)37-27-17-9-3-1-7-15(17)25(33-27)35-29(19)39-32;/h1-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);/q-2;+2/p-2	734.183	C12=[N+]3C(=NC=4N5C(N=C6[N+]7=C(N=C8N(C(=N1)C9=CC=CC=C89)[Cu-2]357)C%10=C(C=CC=C6%10)S([O-])(=O)=O)=C%11C=CC=CC4%11)C%12=C(C=CC=C2%12)S([O-])(=O)=O	[29H,31H-phthalocyanine-8,22-disulfonato(4-)-kappa(4)N(29),N(30),N(31),N(32)]cuprate(2-)		chebi:33554		formula	C32H14CuN8O6S2
chebi:76849				7-deoxyloganetin		COC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](C)CC[C@H]12	GGFAHFSRIITJIJ-NONSRLQASA-N	212.24230	InChI=1S/C11H16O4/c1-6-3-4-7-8(10(12)14-2)5-15-11(13)9(6)7/h5-7,9,11,13H,3-4H2,1-2H3/t6-,7+,9+,11+/m0/s1	methyl (1S,4aS,7S,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate	methyl 7-deoxyloganetate	7-deoxyloganetin	C11H16O4		chebi:25248	chebi:38131		reaxys	1286137;	;formula	C11H16O4;	;pmid	21799001	24104568
chebi:128252				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		InChI=1S/C32H35F3N4O5/c1-20-17-39(21(2)19-40)30(42)26-16-25(36-29(41)15-22-7-5-4-6-8-22)13-14-27(26)44-28(20)18-38(3)31(43)37-24-11-9-23(10-12-24)32(33,34)35/h4-14,16,20-21,28,40H,15,17-19H2,1-3H3,(H,36,41)(H,37,43)/t20-,21-,28-/m1/s1	612.641	PRDAOTFPZPBVJB-UMQWNRPGSA-N	C32H35F3N4O5	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO				lincs	LSM-39807;	;formula	C32H35F3N4O5
chebi:63324				(8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoate		C18H31O4	CCCCC\\C=C/C[C@@H](OO)\\C=C\\CCCCCCC([O-])=O	InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/p-1/b11-8-,15-12+/t17-/m1/s1	(8E,10R,12Z)-10-hydroperoxyoctadeca-8,12-dienoate	YONQBPOWOZLKHS-HLGVZOAESA-M	311.43630		chebi:76567	chebi:64012	chebi:57560		pmid	19289462	20045744;	;formula	C18H31O4;	;metacyc	CPD-13769
chebi:93568				4-(5,6-diphenyl-1,2,4-triazin-3-yl)morpholine		InChI=1S/C19H18N4O/c1-3-7-15(8-4-1)17-18(16-9-5-2-6-10-16)21-22-19(20-17)23-11-13-24-14-12-23/h1-10H,11-14H2	XAYFWWVZSYKDIS-UHFFFAOYSA-N	C1COCCN1C2=NC(=C(N=N2)C3=CC=CC=C3)C4=CC=CC=C4	318.373	C19H18N4O		chebi:23665		lincs	LSM-4009;	;formula	C19H18N4O
chebi:48004				ketenimine		ketenimines	ketenimine		chebi:24783		
chebi:103840				LSM-15190		JBZPLGMTBVEFIZ-UHFFFAOYSA-N	COC1=CC=C(C=C1)C2=C[N+]3=C4N2CCCCC4=C(C3)C5=CC=C(C=C5)Br	422.338	InChI=1S/C23H22BrN2O/c1-27-19-11-7-17(8-12-19)22-15-25-14-21(16-5-9-18(24)10-6-16)20-4-2-3-13-26(22)23(20)25/h5-12,15H,2-4,13-14H2,1H3/q+1	C23H22BrN2O				lincs	LSM-15190;	;formula	C23H22BrN2O
chebi:9553				Thioglucoside		OC[C@H]1O[C@@H](S[*])[C@H](O)[C@@H](O)[C@@H]1O	Thioglucoside	C6H11O5SR				kegg	C02085;	;formula	C6H11O5SR
chebi:104112				LSM-15470		InChI=1S/C17H22N2/c1-3-18-10-11-19-16-12(2)6-4-7-13(16)14-8-5-9-15(18)17(14)19/h4,6-7,15H,3,5,8-11H2,1-2H3	254.371	IACMCONNVAWCFT-UHFFFAOYSA-N	C17H22N2	CCN1CCN2C3=C(CCCC31)C4=C2C(=CC=C4)C				lincs	LSM-15470;	;formula	C17H22N2
chebi:101902				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		RIFMDYVXBSMSIP-YZZKKUAISA-N	439.548	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C	C25H33N3O4	InChI=1S/C25H33N3O4/c1-17-14-26-18(2)16-32-22-11-10-20(27-24(29)12-19-8-6-5-7-9-19)13-21(22)25(30)28(3)15-23(17)31-4/h5-11,13,17-18,23,26H,12,14-16H2,1-4H3,(H,27,29)/t17-,18+,23+/m0/s1		chebi:24995		lincs	LSM-13263;	;formula	C25H33N3O4
chebi:66151				(2S)-2'-methoxykurarinone		C27H32O6	7,4'-dihydroxy-5,2'-dimethoxy-8-lavandulylflavanone	(2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydro-4H-chromen-4-one	452.53940	COc1cc(O)ccc1[C@@H]1CC(=O)c2c(OC)cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O1	InChI=1S/C27H32O6/c1-15(2)7-8-17(16(3)4)11-20-21(29)13-25(32-6)26-22(30)14-24(33-27(20)26)19-10-9-18(28)12-23(19)31-5/h7,9-10,12-13,17,24,28-29H,3,8,11,14H2,1-2,4-6H3/t17-,24+/m1/s1	KTAQQSUPNZAWEY-OSPHWJPCSA-N		chebi:38743	chebi:38749		lipid_maps_instance	LMPK12140500;	;reaxys	9883200;	;formula	C27H32O6;	;pmid	10843587	19169950	18827364	18718128	20883179
chebi:99361				LSM-10740		C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC	XYLRKRISJMFHFX-FVQLTZBISA-N	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20+,21-,22+/m0/s1	473.563		chebi:24995		lincs	LSM-10740;	;formula	C25H35N3O6
chebi:7640				nortriptyline		Nortriptyline	Noritren	Avantyl	desmethylamitriptyline	3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N-methylpropan-1-amine	Psychostyl	Ateben	263.37678	3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-1-propanamine	PHVGLTMQBUFIQQ-UHFFFAOYSA-N	nortriptylinum	CNCCC=C1c2ccccc2CCc2ccccc12	InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3	nortriptyline	nortriptylina	Sensaval	Aventyl	demethylamitriptyline	10,11-dihydro-N-methyl-5H-dibenzo[a,d]cycloheptene-Delta(5,gamma)-propylamine	C19H21N		chebi:32863		wikipedia	Nortriptyline;	;pdbechem	21B;	;kegg	D08288	C07274;	;formula	C19H21N;	;beilstein	2216786;	;patent	NL6408512	US3922305	US3442949;	;lincs	LSM-4039;	;pmid	24368464	17071817	23280809	14561440	10379421	24037379	25683584	25707462	25749306	25569864	25480462	25224004	26086857	25592638	26453560;	;cas	72-69-5;	;hmdb	HMDB14680;	;drugbank	DB00540;	;reaxys	2216786
chebi:116230				3-[[cyclopropyl(oxo)methyl]amino]-5-phenyl-2-thiophenecarboxylic acid methyl ester		COC(=O)C1=C(C=C(S1)C2=CC=CC=C2)NC(=O)C3CC3	C16H15NO3S	InChI=1S/C16H15NO3S/c1-20-16(19)14-12(17-15(18)11-7-8-11)9-13(21-14)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,17,18)	RIMVNGIWSLFHJI-UHFFFAOYSA-N	301.362		chebi:48436		lincs	LSM-27685;	;formula	C16H15NO3S
chebi:123657				(3S,9R,10S)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C25H43N3O4	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C	PQNWFIFCFFWMJI-VKDGWMQASA-N	InChI=1S/C25H43N3O4/c1-18-15-28(19(2)17-29)25(30)22-14-21(27(6)7)11-12-23(22)32-20(3)10-8-9-13-31-24(18)16-26(4)5/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19+,20-,24-/m0/s1	449.628		chebi:24995		lincs	LSM-35099;	;formula	C25H43N3O4
chebi:91001				18-oxoresolvin E1(1-)		C(\\[C@H](CCCC([O-])=O)O)=C\\C=C\\C=C\\[C@@H](C\\C=C/C=C/C(CC)=O)O	18-oxo-resolvin E1(1-)	InChI=1S/C20H28O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,18-19,22-23H,2,10,14-16H2,1H3,(H,24,25)/p-1/b4-3+,9-5-,11-8+,12-6+,13-7-/t18-,19+/m0/s1	18-oxo-RvE1(1-)	(5S,6Z,8E,10E,12R,14Z,16E)-5,12-dihydroxy-18-oxoicosa-6,8,10,14,16-pentaenoate	18-oxo-resolvin E1	CMOJNYRANQREGD-IJDHQMKWSA-M	347.426	18-oxo-5S,12R-dihydroxy-6Z,8E,10E,14Z,16E-eicosapentaenoate	C20H27O5		chebi:76567	chebi:59835	chebi:59836	chebi:62937	chebi:57560		pmid	16757471;	;formula	C20H27O5
chebi:71502		chebi:58857		beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)		N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphing-4-enine	1144.21440	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide anion	C50H85N3O26R		chebi:21619	chebi:88076		formula	1144.21440	C50H85N3O26R
chebi:2010				5-(2'-formylethyl)-4,6-dihydroxypicolinic acid		OC(=O)c1cc(O)c(CCC=O)c(=O)[nH]1	211.17150	KJVDAGWOPCLJNY-UHFFFAOYSA-N	InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)	4-hydroxy-6-oxo-5-(3-oxopropyl)-1,6-dihydropyridine-2-carboxylic acid	C9H9NO5		chebi:35868	chebi:17478	chebi:26420	chebi:35951		kegg	C05654;	;formula	C9H9NO5
chebi:67985				Oleanolic acid 28-O-beta-D-glucopyranoside		KMKFOIBUKYMVRJ-YHFBEQRYSA-N	[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	618.84090	C36H58O8	InChI=1S/C36H58O8/c1-31(2)14-16-36(30(42)44-29-28(41)27(40)26(39)22(19-37)43-29)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(38)32(3,4)23(33)10-13-35(24,34)7/h8,21-29,37-41H,9-19H2,1-7H3/t21-,22+,23-,24+,25-,26+,27-,28+,29-,33-,34+,35+,36-/m0/s1				pmid	21417387;	;formula	C36H58O8
chebi:82432				Cyclochlorotine		572.43800	BVRQNGBSIAKFAI-LDZHDPLISA-N	InChI=1S/C24H31Cl2N5O7/c1-2-14-21(35)30-22(36)16(10-32)27-15(12-6-4-3-5-7-12)8-18(34)28-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)29-14/h3-7,13-17,19-20,27,32-33H,2,8-11H2,1H3,(H,28,34)(H,29,37)(H,30,35,36)/t13?,14-,15+,16-,17-,19?,20-/m0/s1	C24H31Cl2N5O7	CC[C@@H]1NC(=O)[C@@H]2C(Cl)C(Cl)CN2C(=O)[C@H](CO)NC(=O)C[C@@H](N[C@@H](CO)C(=O)NC1=O)c1ccccc1				cas	12663-46-6;	;kegg	C19379;	;formula	C24H31Cl2N5O7
chebi:76174				4-[(21-amino-4,9,12-trioxo-16,19-dioxa-5,8,13-triazahenicos-1-yl)oxy]malachite green cation		703.89060	CN(C)c1ccc(cc1)[C+](c1ccc(OCCCC(=O)NCCNC(=O)CCC(=O)NCCOCCOCCN)cc1)c1ccc(cc1)N(C)C	C39H55N6O6				formula	C39H55N6O6
chebi:116713				5-ethoxy-2-[(prop-2-enylamino)methylidene]-1-benzothiophen-3-one		InChI=1S/C14H15NO2S/c1-3-7-15-9-13-14(16)11-8-10(17-4-2)5-6-12(11)18-13/h3,5-6,8-9,15H,1,4,7H2,2H3	RHOVKWMXEJLGPR-UHFFFAOYSA-N	CCOC1=CC2=C(C=C1)SC(=CNCC=C)C2=O	C14H15NO2S	261.341		chebi:35618		lincs	LSM-28166;	;formula	C14H15NO2S
chebi:67448				ananolignan K		GXKNDJXUIKGIKK-WDJHCCQWSA-N	(5R,6S,7R,8R)-5-acetoxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl benzoate	COc1cc2[C@H](OC(C)=O)[C@@H](C)[C@@H](C)[C@@H](OC(=O)c3ccccc3)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC	C32H34O10	InChI=1S/C32H34O10/c1-16-17(2)27(42-32(34)19-11-9-8-10-12-19)21-14-23-29(40-15-39-23)31(38-7)25(21)24-20(26(16)41-18(3)33)13-22(35-4)28(36-5)30(24)37-6/h8-14,16-17,26-27H,15H2,1-7H3/t16-,17+,26+,27+/m0/s1	578.60640		chebi:35618	chebi:36054	chebi:47622		pmid	21381710;	;formula	C32H34O10;	;reaxys	21534266
chebi:53221				poly(ethyl methacrylate) macromolecule		polyethyl-methacrylate	Poly(ethylmethacrylate)	PEM	poly(ethyl 2-methylpropenoate)	poly(ethyl methacrylate)	poly(ethyl-methacrylate)	(C6H10O2)n	PEMA	Ethyl 2-methyl-2-propenoate homopolymer	polyethylmethacrylate	poly[1-(ethoxycarbonyl)-1-methylethylene]	polyethyl methacrylate				cas	9003-42-3;	;beilstein	10649425;	;formula	(C6H10O2)n
chebi:225282				alpha-sulfophenylacetic acid		OC(=O)C(c1ccccc1)S(O)(=O)=O	2-phenyl-2-sulfoacetic acid	InChI=1S/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)	216.21100	USNMCXDGQQVYSW-UHFFFAOYSA-N	alpha-sulphophenylacetic acid	phenyl(sulfo)acetic acid	C8H8O5S		chebi:33551	chebi:25384		beilstein	2112847;	;reaxys	2112847;	;formula	C8H8O5S;	;pmid	6166604	25367779
chebi:67336				Veraguamide G		C37H62N4O8	CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC=C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C	690.91020	DUFQJKUNMNJPAD-AVCHBABLSA-N	InChI=1S/C37H62N4O8/c1-13-15-16-19-27-25(10)32(42)38-28(21(3)4)34(44)40(12)30(23(7)8)37(47)49-31(24(9)14-2)35(45)41-20-17-18-26(41)33(43)39(11)29(22(5)6)36(46)48-27/h13,21-31H,1,14-20H2,2-12H3,(H,38,42)/t24-,25-,26-,27+,28-,29-,30-,31-/m0/s1		chebi:35213		pmid	21446699;	;formula	C37H62N4O8
chebi:101892				LSM-13253		468.586	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC(C)C)[C@@H](C)CO	JTQSYHMCCHKQKK-RNHFSVANSA-N	C27H36N2O5	InChI=1S/C27H36N2O5/c1-18(2)34-27(32)28(5)15-25-19(3)14-29(20(4)16-30)26(31)24-13-9-8-12-23(24)22-11-7-6-10-21(22)17-33-25/h6-13,18-20,25,30H,14-17H2,1-5H3/t19-,20+,25+/m1/s1				lincs	LSM-13253;	;formula	C27H36N2O5
chebi:59051		chebi:4525		diethyl pyrocarbonate		diethyl dicarbonate	Pyrokohlensaeure diaethyl ester	162.14060	InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3	Diethyl oxydiformate	Ethyl pyrocarbonate	C6H10O5	Dicarbonic acid diethyl ester	Pyrocarbonate d'ethyle	Diethyl pyrocarbonic acid	Oxydiformic acid diethyl ester	FFYPMLJYZAEMQB-UHFFFAOYSA-N	CCOC(=O)OC(=O)OCC	Pyrocarbonic acid diethyl ester	Diethyl pyrocarbonate				cas	1609-47-8;	;beilstein	637031;	;kegg	C11592;	;gmelin	602268;	;formula	C6H10O5
chebi:18168		chebi:1258	chebi:11642		2-oxophytanic acid		CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C(O)=O	C20H38O3	2-Oxophytanic acid	InChI=1S/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)	3,7,11,15-tetramethyl-2-oxohexadecanoic acid	2-oxophytanic acid	2-Oxophytanate	326.51392	CQJGVSCAFSXDSB-UHFFFAOYSA-N		chebi:35910		kegg	C02117;	;formula	C20H38O3
chebi:65970				sodium globostellatate B		BHUMXQLANUZBGM-CKDMDEKCSA-M	C33H47NaO7	[Na+].[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\\C3=C(C)/C=C/C=C(\\C)C(OC)\\C=C\\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O	578.71180	InChI=1S/C33H48O7.Na/c1-20(24(39-9)13-16-30(4,5)38)11-10-12-21(2)28-23(35)19-26-31(6)18-15-27(40-22(3)34)33(8,29(36)37)25(31)14-17-32(26,28)7;/h10-13,16,24-27,38H,14-15,17-19H2,1-9H3,(H,36,37);/q;+1/p-1/b12-10+,16-13+,20-11+,28-21+;/t24?,25-,26+,27-,31+,32+,33-;/m1./s1	sodium (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-(acetyloxy)-3-[(3E,5E,8E)-10-hydroxy-7-methoxy-6,10-dimethylundeca-3,5,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylate				pmid	8778241;	;formula	C33H47NaO7
chebi:28304		chebi:24501	chebi:5664		heparin		Bemiparin	(C26H40N2O36S5)n	Certoparin	Heparin	Fluxum	heparin	heparinum	heparine	Enoxaparin	Heparinic acid	Sandoparin	Cy 222	Parnaparin	heparina	Reviparin		chebi:24505		cas	9005-49-6;	;drugbank	DB01109;	;kegg	C00374	D07510;	;pmid	16860191	8713797	18809206;	;formula	(C26H40N2O36S5)n
chebi:83896				[3)-beta-D-Manp4,NAc2A-(1->3)-alpha-L-FucpNAc-(1->3)-alpha-D-FucpNAc-(1->]n		[3)-beta-D-Man4,NAc2A-(1->3)-alpha-L-FucNAc-(1->3)-alpha-D-FucNAc-(1->]n	[3)-beta-D-ManNAcA(4OAc)-(1->3)-alpha-L-FucNAc-(1->3)-alpha-D-FucNAc-(1->]n	(C26H39N3O15)n	0.0				pmid	25245803;	;formula	(C26H39N3O15)n
chebi:4854				Eseramine		C16H22N4O3	InChI=1S/C16H22N4O3/c1-16-7-8-20(14(21)17-2)13(16)19(4)12-6-5-10(9-11(12)16)23-15(22)18-3/h5-6,9,13H,7-8H2,1-4H3,(H,17,21)(H,18,22)/t13-,16-/m0/s1	(3aS-cis)-3,3a,8,8a-Tetrahydro-N,3a,8-trimethyl-5-[[(methylamino)carbonyl]oxy]-pyrrolo[2,3-b]indole-1(2H)-carboxamide	Pyrrolo(2,3-b)indole-1(2H)-carboxamide, 3,3a,8,8a-tetrahydro-N,3a,8-trimethyl-5-(((methylamino)carbonyl)oxy)-, (3aS-cis)-	Eseramine	318.371	CNC(=O)Oc1ccc2N(C)[C@H]3N(CC[C@@]3(C)c2c1)C(=O)NC	PYEMNABYODPRPP-BBRMVZONSA-N				cas	6091-57-2;	;kegg	C09170;	;knapsack	C00001725;	;formula	C16H22N4O3
chebi:74819				2-methyl-L-serine		C4H9NO3	119.11920	InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)/t4-/m0/s1	C[C@](N)(CO)C(O)=O	CDUUKBXTEOFITR-BYPYZUCNSA-N	2-methyl-L-serine		chebi:17799	chebi:83822		reaxys	1721692;	;formula	C4H9NO3;	;metacyc	2-METHYL-L-SERINE
chebi:113246				3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-(phenylmethyl)-2H-1,2,4-triazin-5-one		336.345	IXEPHBCNXPNLPS-UHFFFAOYSA-N	InChI=1S/C18H16N4O3/c23-17-14(10-12-4-2-1-3-5-12)21-22-18(20-17)19-13-6-7-15-16(11-13)25-9-8-24-15/h1-7,11H,8-10H2,(H2,19,20,22,23)	C1COC2=C(O1)C=CC(=C2)NC3=NC(=O)C(=NN3)CC4=CC=CC=C4	C18H16N4O3				lincs	LSM-24657;	;formula	C18H16N4O3
chebi:121117				N-[2-(methylthio)phenyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide		InChI=1S/C15H15NO4S2/c1-21-15-5-3-2-4-12(15)16-22(17,18)11-6-7-13-14(10-11)20-9-8-19-13/h2-7,10,16H,8-9H2,1H3	C15H15NO4S2	WUFBHTYXSVYGHC-UHFFFAOYSA-N	CSC1=CC=CC=C1NS(=O)(=O)C2=CC3=C(C=C2)OCCO3	337.417		chebi:35358		lincs	LSM-32560;	;formula	C15H15NO4S2
chebi:76036				(R)-2-hydroxylignoceric acid		(R)-2-hydroxytetracosanoic acid	384.63610	C24H48O3	CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O	(2R)-2-hydroxytetracosanoic acid	D-Cerebronic acid	InChI=1S/C24H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25)24(26)27/h23,25H,2-22H2,1H3,(H,26,27)/t23-/m1/s1	MSUOLNSQHLHDAS-HSZRJFAPSA-N		chebi:27283	chebi:10283		reaxys	1728967;	;formula	C24H48O3;	;lipid_maps_instance	LMFA01050321
chebi:76320				trans-cinnamamide		trans-cinnamic acid amide	147.17390	InChI=1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+	NC(=O)\\C=C\\c1ccccc1	(2E)-3-phenylprop-2-enamide	APEJMQOBVMLION-VOTSOKGWSA-N	C9H9NO		chebi:23246		cas	22031-64-7;	;reaxys	2040577;	;formula	C9H9NO
chebi:61129				N-hydroxy-L-isoleucine		N-hydroxy-L-isoleucine	CC[C@H](C)[C@H](NO)C(O)=O	C6H13NO3	InChI=1S/C6H13NO3/c1-3-4(2)5(7-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/t4-,5-/m0/s1	147.17230	YEGAKLYOVHUQIJ-WHFBIAKZSA-N		chebi:50760	chebi:61130		formula	C6H13NO3
chebi:412516		chebi:2077	chebi:42598		5-hydroxymethylfurfural		5-(Hydroxymethyl)furan-2-aldehyde	Hydroxymethylfurfuraldehyde	5-Oxymethylfurfurole	5-Hydroxymethyl-2-furaldehyde	InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2	5-Hydroxymethyl-2-furancarbaldehyde	5-HMF	[H]C(=O)c1ccc(CO)o1	2-Hydroxymethyl-5-furfural	NOEGNKMFWQHSLB-UHFFFAOYSA-N	126.11000	5-Hydroxymethylfuraldehyde	5-(hydroxymethyl)furan-2-carbaldehyde	5-Hydroxymethyl-2-formylfuran	5-hydroxymethylfurfural	5-Hydroxymethylfuran-2-aldehyde	HMF	5-(Hydroxymethyl)furfural	5-(Hydroxymethyl)-2-furfural	5-(Hydroxymethyl)furfurole	C6H6O3	5-(Hydroxymethyl)-2-furancarbonal	Hydroxymethylfurfurole	Hydroxymethylfurfuralaldehyde	5-Hydroxymethylfurfuraldehyde	Hydroxymethylfurfural	5-Hydroxymethyl-2-furfural	5-(Hydroxymethyl)-2-furancarboxaldehyde	5-(Hydroxymethyl)-2-furfuraldehyde	5-(hydroxymethyl)-2-furaldehyde		chebi:15734	chebi:33855		wikipedia	Hydroxymethylfurfural;	;pdbechem	FUX;	;kegg	C11101;	;formula	126.11000	C6H6O3;	;cas	67-47-0;	;patent	US2929823	GB600871	GB591858	US2994645	US3071599	US3066150;	;metacyc	CPD-11572;	;knapsack	C00029547;	;reaxys	110889;	;beilstein	110889;	;hmdb	HMDB34355;	;gmelin	278693;	;pmid	24001819	21838257	24054256	6391997	20420424	20082406	24054253	24444020	23106038	2917974	1556177	22757699	24408726	24399607	24518321	22264628	24399510
chebi:100967				1-[(5S,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		InChI=1S/C27H39N5O5/c1-16-12-32(13-20-7-8-20)17(2)15-36-23-11-21(28-27(34)29-25-18(3)30-37-19(25)4)9-10-22(23)26(33)31(5)14-24(16)35-6/h9-11,16-17,20,24H,7-8,12-15H2,1-6H3,(H2,28,29,34)/t16-,17-,24-/m1/s1	BVCIWUWSCCLIPT-HOZJOUCCSA-N	C27H39N5O5	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)CC4CC4	513.630		chebi:24995		lincs	LSM-12340;	;formula	C27H39N5O5
chebi:102803				1-[(2R,3R)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea		481.583	C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@H](CN(C)S(=O)(=O)C2=CC=CC=C2)OC	C23H32FN3O5S	PETXHQBGDUFNPW-HMFYCAOWSA-N	InChI=1S/C23H32FN3O5S/c1-17(22(32-4)15-26(3)33(30,31)19-10-6-5-7-11-19)14-27(18(2)16-28)23(29)25-21-13-9-8-12-20(21)24/h5-13,17-18,22,28H,14-16H2,1-4H3,(H,25,29)/t17-,18-,22+/m1/s1		chebi:35358		lincs	LSM-14149;	;formula	C23H32FN3O5S
chebi:127780		chebi:8158	chebi:45085		phosphonoformic acid		carboxyphosphonic acid	OC(=O)P(O)(O)=O	126.00530	FOSCARNET	Foscarmet	dihydroxyphosphanecarboxylic acid oxide	InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)	ZJAOAACCNHFJAH-UHFFFAOYSA-N	phosphonomethanoic acid	Foscarnet	foscarnet	CH3O5P	PHOSPHONOFORMIC ACID		chebi:33575		wikipedia	Foscarnet;	;pdbechem	PPF;	;kegg	C06456;	;formula	126.00530	CH3O5P;	;cas	4428-95-9;	;drugbank	DB00529;	;pmid	21056575	15182735	21566148	16858125	19288498	11576919	19213941;	;knapsack	C00000800;	;reaxys	1756501
chebi:64443				4-diazoniobenzoate		InChI=1S/C7H4N2O2/c8-9-6-3-1-5(2-4-6)7(10)11/h1-4H	JYIPBOWHXAOZII-UHFFFAOYSA-N	phenyldiazonium-4-carboxylate	C7H4N2O2	4-carboxybenzenediazonium, inner salt	148.11890	p-carboxybenzenediazonium, inner salt	para-azobenzoate	[O-]C(=O)c1ccc(cc1)[N+]#N	p-benzenediazonium carboxylate	p-azobenzoate	1-benzenediazonium-3-carboxylate	p-diazoniobenzoate	4-diazoniobenzoate				pmid	13912955;	;formula	C7H4N2O2;	;reaxys	1819372
chebi:128201				[(3aS,4R,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-8-[2-(4-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		C1CN([C@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)C#CC4=CC=C(C=C4)F)CO)CC5=CC6=C(C=C5)OCO6	PDJAAYZWMZIDIM-ULNCZQIZSA-N	C28H25FN2O3	456.509	InChI=1S/C28H25FN2O3/c29-21-7-3-18(4-8-21)1-2-19-5-9-24-23(13-19)28-22(25(16-32)30-24)11-12-31(28)15-20-6-10-26-27(14-20)34-17-33-26/h3-10,13-14,22,25,28,30,32H,11-12,15-17H2/t22-,25-,28-/m0/s1				lincs	LSM-39756;	;formula	C28H25FN2O3
chebi:130047				(1S)-1-(hydroxymethyl)-7-methoxy-1'-[(3-methoxyphenyl)methyl]-9-methyl-N-propyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		InChI=1S/C30H40N4O4/c1-5-13-31-29(36)34-20-30(11-14-33(15-12-30)18-21-7-6-8-22(16-21)37-3)27-24-10-9-23(38-4)17-25(24)32(2)28(27)26(34)19-35/h6-10,16-17,26,35H,5,11-15,18-20H2,1-4H3,(H,31,36)/t26-/m1/s1	C30H40N4O4	WBAIGTCWGWFEBK-AREMUKBSSA-N	CCCNC(=O)N1CC2(CCN(CC2)CC3=CC(=CC=C3)OC)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C	520.664				lincs	LSM-41598;	;formula	C30H40N4O4
chebi:62366				Ac-Cha-Arg-Ala-Odapdc-Ser-Leu-NH2		InChI=1S/C39H66N12O10/c1-21(2)18-27(32(40)55)48-36(59)29(20-52)49-37(60)30-13-9-17-50-31(54)15-14-26(38(61)51(30)50)47-33(56)22(3)44-34(57)25(12-8-16-43-39(41)42)46-35(58)28(45-23(4)53)19-24-10-6-5-7-11-24/h21-22,24-30,52H,5-20H2,1-4H3,(H2,40,55)(H,44,57)(H,45,53)(H,46,58)(H,47,56)(H,48,59)(H,49,60)(H4,41,42,43)/t22-,25-,26-,27-,28-,29-,30-/m0/s1	863.01570	CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O	Ac(Cha)ArgAla(Odapdc)SerLeuNH2	C39H66N12O10	Ac-(Cha)RA(Odapdc)SL-NH2	QEKRSNWQHABWQX-ODKJCKIQSA-N	N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl-N-[(4S,7S)-4-{[(2S)-1-{[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-hydroxy-1-oxopropan-2-yl]carbamoyl}-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepin-7-yl]-L-alaninamide		chebi:25676		pmid	10841792;	;formula	C39H66N12O10
chebi:61058				alpha-methyl-L-dopa		L-(-)-alpha-Methyl-beta-(3,4-dihydroxyphenyl)alanine	L-2-Amino-2-methyl-3-(3,4-dihydroxyphenyl)propionic acid	AMD	metildopa	C[C@](N)(Cc1ccc(O)c(O)c1)C(O)=O	alpha-Methyldopa	alpha-Methyl-beta-(3,4-dihydroxyphenyl)-L-alanine	L-(-)-3-(3,4-Dihydroxyphenyl)-2-methylalanine	Methyldopa	methyldopum	L(-)-beta-(3,4-Dihydroxyphenyl)-alpha-methylalanine	L-Methyl Dopa	Methyl-L-dopa	L-alpha-Methyldopa	3-hydroxy-alpha-methyl-L-tyrosine	l-3-(3,4-Dihydroxyphenyl)-2-methylalanine	alpha-Methyl dopa	L-(alpha-Md)	Methyldopa anhydrous	Alpha medopa	Alphamethyldopa	(S)-(-)-alpha-Methyldopa	alpha-Methyl-L-3,4-dihydroxyphenylalanine	3-Hydroxy-alpha-methyl-L-tyrosine	methyldopa	211.21450	C10H13NO4	alpha-Methyldihydroxyphenylalanine	levo-3-(3,4-Dihydroxyphenyl)-2-methylalanine	CJCSPKMFHVPWAR-JTQLQIEISA-N	L-alpha-Methyl-3,4-dihydroxyphenylalanine	InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1		chebi:83822		wikipedia	Methyldopa;	;lincs	LSM-5596;	;kegg	D08205	C07194;	;hmdb	HMDB11754;	;formula	C10H13NO4;	;cas	555-30-6;	;drugbank	DB00968;	;pmid	8301021	10576686	11901210;	;reaxys	2807721
chebi:58060				UDP-N-acetyl-6-(D-galactose-1-phosphonato)-D-glucosamine(3-)		InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/p-3/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21?,22+/m1/s1	PQKQKKAIMXCPIL-WBOHVKRLSA-K	846.45040	C23H35N3O25P3	UDP-N-acetyl-6-(D-galactose-1-phosphonato)-D-glucosamine trianion	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O				formula	C23H35N3O25P3
chebi:109306				1-[[3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]-4-methyl-2-quinolinone		352.815	InChI=1S/C20H17ClN2O2/c1-13-10-20(24)23(19-5-3-2-4-17(13)19)12-16-11-18(22-25-16)14-6-8-15(21)9-7-14/h2-10,16H,11-12H2,1H3	C20H17ClN2O2	ATXXZPRIZZTJII-UHFFFAOYSA-N	CC1=CC(=O)N(C2=CC=CC=C12)CC3CC(=NO3)C4=CC=C(C=C4)Cl				lincs	LSM-20704;	;formula	C20H17ClN2O2
chebi:36101				(R)-isoflavan		NNQSGBRGJHSRFN-AWEZNQCLSA-N	210.27106	(3R)-3-phenylchromane	C1Oc2ccccc2C[C@@H]1c1ccccc1	InChI=1S/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2/t14-/m0/s1	C15H14O		chebi:38740		beilstein	7250036;	;reaxys	7250036;	;formula	C15H14O
chebi:61166				D-alanyl-(R)-lactic acid zwitterion		alanyllactate zwitterion	(2R)-2-(D-alanyloxy)propionic acid zwitterion	(R)-alanyl-(R)-lactic acid zwitterion	C6H11NO4	D-alanyl-(R)-lactate zwitterion	C[C@@H]([NH3+])C(=O)O[C@H](C)C([O-])=O	D-alanyl-D-lactic acid zwitterion	(2R)-2-{[(2R)-2-ammoniopropanoyl]oxy}propanoate	(2R)-2-(D-alanyloxy)propanoic acid zwitterion	D-alanyl-(R)-lactate	D-alanyl-D-lactate zwitterion	161.15580	InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m1/s1	QLYOONKPELZQGZ-QWWZWVQMSA-N	(R)-2-((R)-2-aminopropanoyloxy)propionic acid zwitterion	(R)-2-((R)-2-aminopropanoyloxy)propanoic acid zwitterion				formula	C6H11NO4
chebi:74256				6-deoxy-D-glucos-6-yl corynomycolate		6-O-(3-hydroxy-2-tetradecyloctadecanoyl)-D-glucopyranose	InChI=1S/C38H74O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(39)31(28-26-24-22-20-18-16-14-12-10-8-6-4-2)37(43)45-30-33-34(40)35(41)36(42)38(44)46-33/h31-36,38-42,44H,3-30H2,1-2H3/t31?,32?,33-,34-,35+,36-,38?/m1/s1	658.98940	CCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O	AQVWXIRCPXPVPT-UNCJEZMPSA-N	C38H74O8		chebi:74253		pmid	23727893;	;formula	C38H74O8
chebi:115183				N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		IKJJLFFXKGXEKB-RZQQEMMASA-N	C22H35N3O4	405.532	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C)C	InChI=1S/C22H35N3O4/c1-7-8-21(26)23-17-9-10-19-18(11-17)22(27)25(5)13-20(28-6)15(2)12-24(4)16(3)14-29-19/h9-11,15-16,20H,7-8,12-14H2,1-6H3,(H,23,26)/t15-,16+,20+/m0/s1		chebi:24995		lincs	LSM-26643;	;formula	C22H35N3O4
chebi:95874				1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3OC)N=N2)[C@H](C)CO	InChI=1S/C24H36N6O5/c1-17-12-30(18(2)15-31)23(32)10-7-11-29-13-19(26-27-29)16-35-22(17)14-28(3)24(33)25-20-8-5-6-9-21(20)34-4/h5-6,8-9,13,17-18,22,31H,7,10-12,14-16H2,1-4H3,(H,25,33)/t17-,18-,22+/m1/s1	488.581	C24H36N6O5	ZODITPIVHHGZAH-HMFYCAOWSA-N		chebi:24995		lincs	LSM-7253;	;formula	C24H36N6O5
chebi:116356				N-methyl-5-nitro-N-(phenylmethyl)-2-furancarboxamide		InChI=1S/C13H12N2O4/c1-14(9-10-5-3-2-4-6-10)13(16)11-7-8-12(19-11)15(17)18/h2-8H,9H2,1H3	KRBCCPLCOYOYAP-UHFFFAOYSA-N	C13H12N2O4	260.246	CN(CC1=CC=CC=C1)C(=O)C2=CC=C(O2)[N+](=O)[O-]				lincs	LSM-27810;	;formula	C13H12N2O4
chebi:131578				N-(5'-adenylyl)morpholine		AMP morpholidate	5'-adenylylmorpholine	InChI=1S/C14H21N6O7P/c15-12-9-13(17-6-16-12)20(7-18-9)14-11(22)10(21)8(27-14)5-26-28(23,24)19-1-3-25-4-2-19/h6-8,10-11,14,21-22H,1-5H2,(H,23,24)(H2,15,16,17)/t8-,10-,11-,14-/m1/s1	XXDDQPLHHUHJOU-IDTAVKCVSA-N	5'-O-[hydroxy(morpholin-4-yl)phosphoryl]adenosine	C14H21N6O7P	NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(N4CCOCC4)O)[C@@H](O)[C@H]3O	AMP-morpholine	adenosine 5-monophosphomorpholidate	416.327				metacyc	AMP-MOR;	;formula	C14H21N6O7P;	;reaxys	63814
chebi:101642				2-[(3R,6aS,8R,10aS)-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-methylacetamide		417.327	C19H26Cl2N2O4	CNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2CC3=CC(=C(C=C3)Cl)Cl)O	ZCDZHCWZNJFIKB-KJWYOANISA-N	InChI=1S/C19H26Cl2N2O4/c1-22-19(25)7-14-3-5-17-18(27-14)11-26-10-13(24)9-23(17)8-12-2-4-15(20)16(21)6-12/h2,4,6,13-14,17-18,24H,3,5,7-11H2,1H3,(H,22,25)/t13-,14-,17+,18-/m1/s1		chebi:23697		lincs	LSM-13005;	;formula	C19H26Cl2N2O4
chebi:35671				porphyra-334		InChI=1S/C14H22N2O8/c1-7(18)11(13(21)22)16-9-4-14(23,6-17)3-8(12(9)24-2)15-5-10(19)20/h7,11,15,17-18,23H,3-6H2,1-2H3,(H,19,20)(H,21,22)/b16-9-/t7-,11+,14?/m0/s1	[H][C@@](\\N=C1CC(O)(CO)CC(NCC(O)=O)=C\\1OC)([C@H](C)O)C(O)=O	(2R,3S)-2-{[(1Z)-3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino}-3-hydroxybutanoic acid	VIZAVBQHHMQOQF-KKUJBODISA-N	346.33316	C14H22N2O8		chebi:33272	chebi:35738		formula	C14H22N2O8
chebi:64362				UDP-N-acetyl-alpha-D-glucosamine 3-phosphate		CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OP(O)(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	OGVYJNPFVHQJJS-CFRASDGPSA-N	UNAG-3P	uridine 5'-[3-(2-acetamido-2-deoxy-3-O-phosphono-alpha-D-glucopyranosyl) dihydrogen diphosphate]	C17H28N3O20P3	UDP-N-acetyl-alpha-D-glucosamine 3'-phosphate	InChI=1S/C17H28N3O20P3/c1-6(22)18-10-14(38-41(28,29)30)12(25)7(4-21)37-16(10)39-43(33,34)40-42(31,32)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,31,32)(H,33,34)(H,19,23,27)(H2,28,29,30)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1	687.33360		chebi:35262		pmid	21445328;	;formula	C17H28N3O20P3
chebi:93355				1-[4-[4-(2-methylpropoxy)phenyl]-2-thiazolyl]-4-piperidinecarboxamide		InChI=1S/C19H25N3O2S/c1-13(2)11-24-16-5-3-14(4-6-16)17-12-25-19(21-17)22-9-7-15(8-10-22)18(20)23/h3-6,12-13,15H,7-11H2,1-2H3,(H2,20,23)	CC(C)COC1=CC=C(C=C1)C2=CSC(=N2)N3CCC(CC3)C(=O)N	BQIWBJHXISRSER-UHFFFAOYSA-N	359.488	C19H25N3O2S		chebi:48592		lincs	LSM-3728;	;formula	C19H25N3O2S
chebi:84239				3,7,11-trimethyldodecan-1-ol		C15H32O	InChI=1S/C15H32O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h13-16H,5-12H2,1-4H3	Hexahydrofarnesol	CC(C)CCCC(C)CCCC(C)CCO	HDPUXESLSOZSIB-UHFFFAOYSA-N	228.41400	3,7,11-trimethyldodecan-1-ol		chebi:50584	chebi:15734	chebi:24026		cas	6750-34-1;	;reaxys	1700699;	;formula	C15H32O;	;pmid	25518943
chebi:73019				Ac-D-Glu-His-D-Pro-NH2		C18H26N6O6	Ac-eHp-NH2	JCOBWZIPFAGSBU-HZSPNIEDSA-N	InChI=1S/C18H26N6O6/c1-10(25)22-12(4-5-15(26)27)17(29)23-13(7-11-8-20-9-21-11)18(30)24-6-2-3-14(24)16(19)28/h8-9,12-14H,2-7H2,1H3,(H2,19,28)(H,20,21)(H,22,25)(H,23,29)(H,26,27)/t12-,13+,14-/m1/s1	N-ACETYL-D-GLU-L-HIS-D-PRO-NH2	422.43560	N-acetyl-D-alpha-glutamyl-L-histidyl-D-prolinamide	CC(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(N)=O		chebi:47923		pdb	1MCK;	;pmid	8346191;	;formula	C18H26N6O6
chebi:97911				N-[2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]pyrazine-2-carboxamide		LUVVHBIYDBULDN-VDZJLULYSA-N	434.511	CC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)C3=NC=CN=C3	C20H26N4O5S	InChI=1S/C20H26N4O5S/c1-14-3-2-4-16(11-14)30(27,28)24-17-6-5-15(29-19(17)13-25)7-8-23-20(26)18-12-21-9-10-22-18/h2-4,9-12,15,17,19,24-25H,5-8,13H2,1H3,(H,23,26)/t15-,17-,19+/m0/s1				lincs	LSM-9290;	;formula	C20H26N4O5S
chebi:84316				2-hydroxytricosanoate		369.60210	2-OH-23:0	2-hydroxytricosanoate(1-)	InChI=1S/C23H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23(25)26/h22,24H,2-21H2,1H3,(H,25,26)/p-1	C23H45O3	CCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O	JZWLIRVAYJRWLN-UHFFFAOYSA-M	2-hydroxytricosanoate		chebi:76176	chebi:58950		formula	C23H45O3
chebi:116182				N-methyl-N-[5-(5-methyl-2-pyrazinyl)-1,3,4-thiadiazol-2-yl]-2-oxolanecarboxamide		JFXIUNONSAETHV-UHFFFAOYSA-N	C13H15N5O2S	CC1=NC=C(N=C1)C2=NN=C(S2)N(C)C(=O)C3CCCO3	305.357	InChI=1S/C13H15N5O2S/c1-8-6-15-9(7-14-8)11-16-17-13(21-11)18(2)12(19)10-4-3-5-20-10/h6-7,10H,3-5H2,1-2H3				lincs	LSM-27638;	;formula	C13H15N5O2S
chebi:86481				sodium thioglycolate		Sodium 2-sulfanylacetate	InChI=1S/C2H4O2S.Na/c3-2(4)1-5;/h5H,1H2,(H,3,4);/q;+1/p-1	Sodium 2-mercatoethanoate	C2H3NaO2S	Sodium thioglycollate	sodium sulfanylacetate	GNBVPFITFYNRCN-UHFFFAOYSA-M	Thioglycollic acid, sodium salt	Mercaptoacetic acid, sodium salt	[Na+].[O-]C(=O)CS	Sodium mercaptoacetate	114.09900	Thioglycolate sodium				cas	367-51-1;	;reaxys	4569109;	;formula	C2H3NaO2S
chebi:126114				(2R,3R)-2-(hydroxymethyl)-6-[1-oxo-2-(3-pyridinyl)ethyl]-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-1-carboxamide		CC(C)NC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)CC3=CN=CC=C3)C4=CC=CC=C4)CO	SIKHWUIDTFHNIZ-PZJWPPBQSA-N	InChI=1S/C23H28N4O3/c1-16(2)25-22(30)27-19(13-28)21(18-8-4-3-5-9-18)23(27)14-26(15-23)20(29)11-17-7-6-10-24-12-17/h3-10,12,16,19,21,28H,11,13-15H2,1-2H3,(H,25,30)/t19-,21+/m0/s1	408.494	C23H28N4O3				lincs	LSM-37681;	;formula	C23H28N4O3
chebi:93961				2-(1,3-benzothiazol-2-ylthio)-N-(4-methylphenyl)sulfonylacetamide		C16H14N2O3S3	MVPDHUMZJWGNIU-UHFFFAOYSA-N	CC1=CC=C(C=C1)S(=O)(=O)NC(=O)CSC2=NC3=CC=CC=C3S2	InChI=1S/C16H14N2O3S3/c1-11-6-8-12(9-7-11)24(20,21)18-15(19)10-22-16-17-13-4-2-3-5-14(13)23-16/h2-9H,10H2,1H3,(H,18,19)	378.493		chebi:35358		lincs	LSM-4544;	;formula	C16H14N2O3S3
chebi:67304				nimbin		COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@H](OC(C)=O)[C@H]2[C@@](C)(C=CC(=O)[C@]12C)C(=O)OC	NHOIBRJOQAYBJT-IMGVWCFESA-N	(4alpha,5alpha,6alpha,7alpha,15beta,17alpha)-6-(acetyloxy)-7,15:21,23-diepoxy-4,8-dimethyl-1-oxo-8,24-dinor-11,12-secochola-2,13,20,22-tetraene-4,11-dicarboxylic acid methyl ester	methyl (2R,3aR,4aS,5R,5aR,6R,9aR,10S,10aR)-5-(acetyloxy)-2-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2H-cyclopenta[b]naphtho[2,3-d]furan-6-carboxylate	C30H36O9	540.60140	InChI=1S/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16(2)31/h8-11,14,18-20,24-26H,12-13H2,1-7H3/t18-,19-,20-,24-,25+,26-,28-,29+,30-/m1/s1		chebi:36130	chebi:47622	chebi:51689		cas	5945-86-8;	;patent	CN101513194	CN1561730	CN1561734	CN1596646	CN1561729	CN101473849;	;reaxys	73275;	;formula	C30H36O9;	;pmid	12193026	20681641	19475987	21381696	24075352
chebi:3794				cobalt-precorrin-6A		C[C@@]1(CCC(O)=O)C(CC(O)=O)=C2[N+]3=C1CC1=[N+]4[C@@](C)(CC5=C(CCC(O)=O)[C@](C)(CC(O)=O)C6=[N+]5[Co--]34N3C(=C6)[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]23C)C(CC(O)=O)=C1CCC(O)=O	952.84200	C44H53CoN4O16	3,3',3'',3'''-{[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt	Cobalt-precorrin 6	Cobalt-precorrin 6A	DFFFCFUPOVLDTP-IICGDJHVSA-M	InChI=1S/C44H54N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-1/t23-,40-,41+,42+,43+,44+;/m1./s1		chebi:33906		kegg	C11542;	;formula	C44H53CoN4O16
chebi:66276				triptonine A		COC(=O)C[C@@H]1C(=O)CC[C@H](C)C(=O)O[C@@H]2[C@@H]3[C@@H](OC(C)=O)[C@@]45O[C@@]3(C)COC(=O)c3cccnc3[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(COC1=O)[C@@H]2OC(C)=O)[C@]5(C)O	945.91230	GHLDKPNDMMVFDQ-OFWWAFBUSA-N	C45H55NO21	InChI=1S/C45H55NO21/c1-19-13-14-28(51)27(16-29(52)58-10)41(56)60-18-44-36(63-24(6)49)32(65-38(19)53)30-34(62-23(5)48)45(44)43(9,57)35(33(61-22(4)47)37(44)64-25(7)50)66-39(54)21(3)20(2)31-26(12-11-15-46-31)40(55)59-17-42(30,8)67-45/h11-12,15,19-21,27,30,32-37,57H,13-14,16-18H2,1-10H3/t19-,20+,21-,27+,30+,32+,33-,34+,35-,36+,37-,42-,43-,44+,45-/m0/s1		chebi:25248	chebi:63944	chebi:37668	chebi:47622		cas	168009-84-5;	;pmid	10757718;	;formula	C45H55NO21;	;reaxys	8306033
chebi:39280				bioresmethrin		CC(C)=C[C@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C	338.44004	5-Benzyl-3-furylmethyl (+)-trans-chrysanthemate	5-Benzyl-3-furylmethyl (1R)-trans-chrysanthemate	VEMKTZHHVJILDY-UXHICEINSA-N	(+)-trans-Resmethrin	InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20+/m1/s1	(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	C22H26O3	1R-trans-Resemethrin	Biobenzyfuroline		chebi:8811		cas	28434-01-7;	;kegg	C16810;	;formula	C22H26O3
chebi:72363				phosphatidylethanolamine 44:2-2OH		phosphatidylethanolamine(44:2-2OH)	PE(44:2-2OH)	C49H94NO10P	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	888.2500	PE 44:2-2OH		chebi:64612		formula	C49H94NO10P
chebi:73454				Asp-Ser		N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(O)=O	L-alpha-aspartyl-L-serine	220.18000	L-Asp-L-Ser	D-S	C7H12N2O6	DWBZEJHQQIURML-IMJSIDKUSA-N	InChI=1S/C7H12N2O6/c8-3(1-5(11)12)6(13)9-4(2-10)7(14)15/h3-4,10H,1-2,8H2,(H,9,13)(H,11,12)(H,14,15)/t3-,4-/m0/s1	DS		chebi:46761		hmdb	HMDB28762;	;reaxys	1978604;	;formula	C7H12N2O6
chebi:64410				gerfelin		InChI=1S/C15H14O6/c1-7-3-11(17)14(18)12(4-7)21-9-5-8(2)13(15(19)20)10(16)6-9/h3-6,16-18H,1-2H3,(H,19,20)	C15H14O6	Cc1cc(O)c(O)c(Oc2cc(C)c(C(O)=O)c(O)c2)c1	BGSIXQHNQUBHAX-UHFFFAOYSA-N	4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoic acid	290.26810		chebi:35618	chebi:22723		cas	627545-07-7;	;pmid	14513904	14513911	17031062	20174687;	;formula	C15H14O6;	;reaxys	11076226
chebi:114397				2-(butylamino)benzoic acid [2-oxo-2-(4-sulfamoylanilino)ethyl] ester		405.470	WAXJJLGDUQLEAV-UHFFFAOYSA-N	InChI=1S/C19H23N3O5S/c1-2-3-12-21-17-7-5-4-6-16(17)19(24)27-13-18(23)22-14-8-10-15(11-9-14)28(20,25)26/h4-11,21H,2-3,12-13H2,1H3,(H,22,23)(H2,20,25,26)	CCCCNC1=CC=CC=C1C(=O)OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N	C19H23N3O5S		chebi:36054		lincs	LSM-25857;	;formula	C19H23N3O5S
chebi:62708				Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0)		CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC	WCPYEFQTGIENAG-DOGSVZHBSA-N	C56H110NO17P	1100.44290	1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadecyl hydrogen phosphate]	InChI=1S/C56H110NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(60)55(68)57-42(43(59)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)41-71-75(69,70)74-54-51(66)49(64)48(63)50(65)53(54)73-56-52(67)47(62)46(61)45(40-58)72-56/h42-54,56,58-67H,3-41H2,1-2H3,(H,57,68)(H,69,70)/t42-,43+,44?,45+,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1	(2S,3S)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate		chebi:25168		formula	C56H110NO17P
chebi:83870				N-tricosanoyl-D-galactosylsphingosine		SJGWLQDELUWRDA-SGUJGFHFSA-N	CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	798.22730	InChI=1S/C47H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-43(51)48-40(39-55-47-46(54)45(53)44(52)42(38-49)56-47)41(50)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,40-42,44-47,49-50,52-54H,3-33,35,37-39H2,1-2H3,(H,48,51)/b36-34+/t40-,41+,42+,44-,45-,46+,47?/m0/s1	C47H91NO8	N-(tricosanoyl)-D-galactosyl-sphing-4-enine	D-galactosyl-N-tricosanoylsphing-4-enine	C23 galactosylceramide	D-galactosyl-N-tricosanoylsphingosine	N-[(2S,3R,4E)-1-(D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]tricosanamide	N-tricosanoyl-D-galactosylsphing-4-enine		chebi:83866		formula	C47H91NO8
chebi:108099				5-[(2-chlorophenyl)hydrazo]-3,3-bis(hydroxymethyl)-2H-1,4-oxazin-6-one		C12H14ClN3O4	InChI=1S/C12H14ClN3O4/c13-8-3-1-2-4-9(8)15-16-10-11(19)20-7-12(5-17,6-18)14-10/h1-4,15,17-18H,5-7H2,(H,14,16)	299.711	BYWVFEWYYYHRPI-UHFFFAOYSA-N	C1C(N=C(C(=O)O1)NNC2=CC=CC=C2Cl)(CO)CO				lincs	LSM-19476;	;formula	C12H14ClN3O4
chebi:63814				7-methyl-7,8-dihydroguanosine-5'-diphosphate(3-)		7-methyl-5'-O-[(phosphonatooxy)phosphinato]-7,8-dihydroguanosine	QQODJOAVWUWVHJ-KQYNXXCUSA-K	InChI=1S/C11H19N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H2,20,21,22)(H3,12,13,14,19)/p-3/t4-,6-,7-,10-/m1/s1	CN1CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	456.21920	C11H16N5O11P2				formula	C11H16N5O11P2
chebi:114699				5-bromo-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-thiophenecarboxamide		C13H14BrN3OS2	372.306	VOMVGESEQIDZMP-UHFFFAOYSA-N	C1CCC(CC1)C2=NN=C(S2)NC(=O)C3=CC=C(S3)Br	InChI=1S/C13H14BrN3OS2/c14-10-7-6-9(19-10)11(18)15-13-17-16-12(20-13)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,15,17,18)				lincs	LSM-26161;	;formula	C13H14BrN3OS2
chebi:117464				2-[(1R,3S,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		IVKRNFCOUULTQI-MFYXDEDASA-N	443.469	C23H26FN3O5	CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4F	InChI=1S/C23H26FN3O5/c1-27(2)21(29)11-14-10-16-15-9-13(7-8-19(15)32-22(16)20(12-28)31-14)25-23(30)26-18-6-4-3-5-17(18)24/h3-9,14,16,20,22,28H,10-12H2,1-2H3,(H2,25,26,30)/t14-,16-,20+,22+/m0/s1				lincs	LSM-28913;	;formula	C23H26FN3O5
chebi:42040		chebi:38134	chebi:42036		naphthalene-1,6-diol		InChI=1S/C10H8O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,11-12H	naphthalene-1,6-diol	160.16932	1,6-DIHYDROXY NAPHTHALENE	1,6-dihydroxynaphthalene	6-hydroxy-1-naphthol	Oc1ccc2c(O)cccc2c1	2,5-dihydroxynaphthalene	C10H8O2	FZZQNEVOYIYFPF-UHFFFAOYSA-N	2,5-naphthalenediol	1,6-naphthalenediol		chebi:38133		beilstein	1939032;	;pdbechem	DIN;	;formula	C10H8O2	160.16932;	;gmelin	563846;	;cas	575-44-0;	;drugbank	DB07661
chebi:91820				2-(3-chloro-N-(2-chloro-1-oxoethyl)anilino)-N-cyclohexyl-2-(3-pyridinyl)acetamide		BLDIGKDTIQNPDL-UHFFFAOYSA-N	InChI=1S/C21H23Cl2N3O2/c22-13-19(27)26(18-10-4-7-16(23)12-18)20(15-6-5-11-24-14-15)21(28)25-17-8-2-1-3-9-17/h4-7,10-12,14,17,20H,1-3,8-9,13H2,(H,25,28)	C1CCC(CC1)NC(=O)C(C2=CN=CC=C2)N(C3=CC(=CC=C3)Cl)C(=O)CCl	420.333	C21H23Cl2N3O2				lincs	LSM-1733;	;formula	C21H23Cl2N3O2
chebi:123837				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		GKNVWIZUYOTGAW-VPYPWEPUSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	InChI=1S/C30H37N5O4/c1-21-17-35(22(2)20-36)29(37)16-24-15-26(33-30(38)32-25-7-5-4-6-8-25)9-10-27(24)39-28(21)19-34(3)18-23-11-13-31-14-12-23/h4-15,21-22,28,36H,16-20H2,1-3H3,(H2,32,33,38)/t21-,22-,28-/m0/s1	531.647	C30H37N5O4				lincs	LSM-35279;	;formula	C30H37N5O4
chebi:100620				N-[(4S,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C)CC5CC5	KBKSWHGSXCIXAL-BATDWUPUSA-N	523.622	InChI=1S/C29H37N3O6/c1-18-13-32(14-20-5-6-20)19(2)16-36-24-10-8-22(12-23(24)29(34)31(3)15-27(18)35-4)30-28(33)21-7-9-25-26(11-21)38-17-37-25/h7-12,18-20,27H,5-6,13-17H2,1-4H3,(H,30,33)/t18-,19-,27-/m0/s1	C29H37N3O6		chebi:24995		lincs	LSM-11994;	;formula	C29H37N3O6
chebi:75998				trametinib		N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl}phenyl)acetamide	C26H23FIN5O4	trametinibum	InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)	trametinib	LIRYPHYGHXZJBZ-UHFFFAOYSA-N	CC(=O)Nc1cccc(c1)-n1c2c(C)c(=O)n(C)c(Nc3ccc(I)cc3F)c2c(=O)n(C2CC2)c1=O	GSK 1120212	615.39480	JTP 74057		chebi:22160		wikipedia	Trametinib;	;lincs	LSM-1143;	;kegg	D10175;	;formula	C26H23FIN5O4;	;drugbank	DB08911;	;cas	871700-17-3;	;patent	WO2011038082	WO2011047238	WO2005121142	WO2011038085;	;pmid	23709751	23658559	23893461	23971497	24055054	23237773	23248257	23035153	23441129	23846731	21523318	22245957	23290787	23432625	23587417	23583440	23649971	23533766	23977666	23807941	23438367	23844038;	;reaxys	12497153
chebi:69302				Paecilocin C, (rel)-		CCCCCCCC[C@]1(OC)O[C@@H](OC)c2c(O)cccc12	InChI=1S/C18H28O4/c1-4-5-6-7-8-9-13-18(21-3)14-11-10-12-15(19)16(14)17(20-2)22-18/h10-12,17,19H,4-9,13H2,1-3H3/t17-,18+/m1/s1	308.41250	VKMFJAVAGSMZBP-MSOLQXFVSA-N	C18H28O4	rel-(1S,3R)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol				pmid	21744790;	;formula	C18H28O4
chebi:110852				N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C25H33N3O4/c1-17-14-27(3)18(2)16-32-22-12-11-20(26-24(29)19-9-7-6-8-10-19)13-21(22)25(30)28(4)15-23(17)31-5/h6-13,17-18,23H,14-16H2,1-5H3,(H,26,29)/t17-,18-,23-/m0/s1	439.548	C25H33N3O4	GJRFAEJZYRRRGG-BSRJHKFKSA-N		chebi:24995		lincs	LSM-22296;	;formula	C25H33N3O4
chebi:9538				Thiarubrine A		228.335	InChI=1S/C13H8S2/c1-3-5-6-7-9-13-11-10-12(8-4-2)14-15-13/h3,10-11H,1H2,2H3	XZHCLKKXXPKULI-UHFFFAOYSA-N	C13H8S2	CC#CC1=CC=C(SS1)C#CC#CC=C	Thiarubrine A				cas	63543-09-9;	;kegg	C08461;	;knapsack	C00001295;	;formula	C13H8S2
chebi:164200		chebi:29697	chebi:47700		triclosan		Triclosan	5-chloro-2-(2,4-dichlorophenoxy)phenol	triclosan	triclosanum	C12H7Cl3O2	2,4,4'-Trichloro-2'-hydroxydiphenyl ether	InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H	XEFQLINVKFYRCS-UHFFFAOYSA-N	5-Chloro-2-(2,4-dichloro-phenoxy)-phenol	289.54200	Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl		chebi:35618	chebi:23697		wikipedia	Triclosan;	;cas	3380-34-5;	;lincs	LSM-2929;	;kegg	D06226	C12059;	;pdbechem	TCL;	;formula	289.54200	C12H7Cl3O2;	;drugbank	DB08604;	;beilstein	2057142;	;patent	NL6401526	US3629477	US3506720;	;pmid	18837732	23146048	22105314	23161706	21833630	23192912	23320506	21094257	23282071	23368947	23561013	23592331	23927454	23791346	23648333	18937596	22561896	23831729	24079913	19388793	22746545	15269185	23614034	23313217	21166831	23435526	23890965	11418506;	;reaxys	2057142
chebi:52345				docosane-1,3-diol		CCCCCCCCCCCCCCCCCCCC(O)CCO	342.59940	InChI=1S/C22H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)20-21-23/h22-24H,2-21H2,1H3	KZKOEECJTCKILD-UHFFFAOYSA-N	C22H46O2	docosane-1,3-diol				beilstein	7633825;	;formula	C22H46O2
chebi:74311				(10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-CoA(4-)		(10Z,13Z,16Z,19Z,22Z,25Z)-3-ketooctacosahexaenoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosa-10,13,16,19,22,25-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	C49H72N7O18P3S	1172.11800	3-oxo-C28:6(omega-3)-CoA(4-)	3-oxo-(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4-)	(10Z,13Z,16Z,19Z,22Z,25Z)-3-ketooctacosahexaenoyl-coenzyme A(4-)	3-oxo-all-cis-(omega-3)-octacosahexaenoyl-CoA(4-)	3-keto-(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4-)	3-oxo-(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA	(10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-coenzyme A(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C49H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,35-36,38,42-44,48,60-61H,4,7,10,13,16,19,22-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t38-,42-,43-,44+,48-/m1/s1	ZGSDUFJFPPNTJJ-WWHNOTAJSA-J		chebi:57347		formula	C49H72N7O18P3S
chebi:121884				N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)pentanamide		CCCCC(=O)NC1=CC2=C(C=C1)N3CCSCC3=N2	289.398	C15H19N3OS	InChI=1S/C15H19N3OS/c1-2-3-4-15(19)16-11-5-6-13-12(9-11)17-14-10-20-8-7-18(13)14/h5-6,9H,2-4,7-8,10H2,1H3,(H,16,19)	ALLRDXPTMBEELL-UHFFFAOYSA-N				lincs	LSM-33327;	;formula	C15H19N3OS
chebi:35847				tenidap		LXIKEPCNDFVJKC-QXMHVHEDSA-N	Tenidap	(Z)-5-Chloro-3-(alpha-hydroxy-2-thenylidene)-2-oxo-1-indolinecarboxamide	NC(=O)N1C(=O)\\C(=C(/O)c2cccs2)c2cc(Cl)ccc12	C14H9ClN2O3S	(3Z)-5-chloro-3-[hydroxy(2-thienyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-1-carboxamide	320.75164	InChI=1S/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10/h1-6,18H,(H2,16,20)/b12-11-				cas	120210-48-2;	;formula	C14H9ClN2O3S
chebi:25822				p-cumate		CC(C)c1ccc(cc1)C([O-])=O	163.19314	InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)/p-1	C10H11O2	p-Cumate	4-isopropylbenzoate	4-(1-methylethyl)benzoate	CKMXAIVXVKGGFM-UHFFFAOYSA-M	p-cumate	4-(propan-2-yl)benzoate		chebi:23410		beilstein	3904935;	;um-bbd_compid	c0378;	;kegg	C06578;	;reaxys	3904935;	;formula	C10H11O2
chebi:115877				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		InChI=1S/C27H41N3O5/c1-6-25(31)30-15-18(2)24(34-5)16-29(4)27(33)22-13-12-21(14-23(22)35-17-19(30)3)28-26(32)20-10-8-7-9-11-20/h12-14,18-20,24H,6-11,15-17H2,1-5H3,(H,28,32)/t18-,19+,24-/m0/s1	487.633	RENBNVSQSOQEFF-GLDPYIMESA-N	C27H41N3O5	CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@H]1C)C)OC)C		chebi:24995		lincs	LSM-27334;	;formula	C27H41N3O5
chebi:15560		chebi:148	chebi:19141	chebi:10825	chebi:19142		(15Z)-12-oxophyto-10,15-dienoic acid		4-oxo-5-(2-pentenyl)-2-Cyclopentene-1-octanoic acid	8-(2-(cis-2'-Pentenyl)-3-oxo-cis-4-cyclopentenyl)octanoic acid	(15Z)-12-Oxophyto-10,15-dienoate	12-OPDA	C18H28O3	292.41312	CC\\C=C/C[C@H]1[C@@H](CCCCCCCC(O)=O)C=CC1=O	12-oxophytodienoic acid	8-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoic acid	PMTMAFAPLCGXGK-JMTMCXQRSA-N	OPDA	InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1	(15Z)-12-Oxophyto-10,15-dienoic acid	12-Oxo-10,15(Z)-phytodienoic acid	9(S),13(S)-12-Oxo-PDA	(15Z)-12-oxophyto-10,15-dienoic acid		chebi:25754	chebi:27208	chebi:35744		beilstein	4354678;	;cas	67204-66-4;	;kegg	C01226;	;knapsack	C00000365;	;formula	C18H28O3
chebi:34556				bendiocarb		Bendiocarb	InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)	2,2-dimethyl-1,3-benzodioxol-4-yl methylcarbamate	2,2-Dimethyl-1,3-benzodioxol-4-ol methylcarbamate	223.22526	C11H13NO4	CNC(=O)Oc1cccc2OC(C)(C)Oc12	XEGGRYVFLWGFHI-UHFFFAOYSA-N	2,2-dimethyl-4-(methylcarbamoyloxy)-1,3-benzodioxole	2,3-Isopropylidenedioxyphenyl methylcarbamate		chebi:23003		beilstein	1315404;	;cas	22781-23-3;	;kegg	C14433;	;formula	C11H13NO4
chebi:25474				naphthalene-1-sulfonate		naphthalene-1-sulfonate	naphthalene-1-sulfonate(1-)	PSZYNBSKGUBXEH-UHFFFAOYSA-M	InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)/p-1	[O-]S(=O)(=O)c1cccc2ccccc12	1-naphthalenesulfonate	207.22678	alpha-naphthalenesulfonate	C10H7O3S		chebi:25471		beilstein	3611363;	;um-bbd_compid	c0320;	;gmelin	331957;	;formula	C10H7O3S
chebi:61064				N(6)-trifluoroacetyl-L-lysine		C8H13F3N2O3	N6-(Trifluoroacetyl)-L-lysine	242.19560	N[C@@H](CCCCNC(=O)C(F)(F)F)C(O)=O	PZZHRSVBHRVIMI-YFKPBYRVSA-N	InChI=1S/C8H13F3N2O3/c9-8(10,11)7(16)13-4-2-1-3-5(12)6(14)15/h5H,1-4,12H2,(H,13,16)(H,14,15)/t5-/m0/s1	N(6)-(trifluoroacetyl)-L-lysine		chebi:16232		cas	10009-20-8;	;pmid	11684365	7519986	7548757;	;formula	C8H13F3N2O3;	;reaxys	2122429
chebi:119128				2-[(2R,5S,6S)-5-(ethylsulfonylamino)-6-(hydroxymethyl)-2-oxanyl]-N-(4-phenylphenyl)acetamide		InChI=1S/C22H28N2O5S/c1-2-30(27,28)24-20-13-12-19(29-21(20)15-25)14-22(26)23-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,19-21,24-25H,2,12-15H2,1H3,(H,23,26)/t19-,20+,21-/m1/s1	432.535	C22H28N2O5S	DNFBTYFNFJSDKD-QHAWAJNXSA-N	CCS(=O)(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3				lincs	LSM-30577;	;formula	C22H28N2O5S
chebi:125002				3-[4-[(1R,5S)-3-(phenylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile		InChI=1S/C25H23N3/c26-14-19-7-4-8-22(13-19)20-9-11-21(12-10-20)25-23-16-28(17-24(25)27-23)15-18-5-2-1-3-6-18/h1-13,23-25,27H,15-17H2/t23-,24+,25?	365.471	C1[C@@H]2C([C@@H](N2)CN1CC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	PFLFSFGZCCVWHJ-XMGLRAKGSA-N	C25H23N3		chebi:18379		lincs	LSM-36464;	;formula	C25H23N3
chebi:126161				(1S)-1'-(cyclopropylmethyl)-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		C26H33N5O4	479.572	CC1=C(C(=NO1)C)NC(=O)N2CC3(CN(C3)CC4CC4)C5=C([C@H]2CO)N(C6=C5C=CC(=C6)OC)C	XKSIWSGTCPACLT-OAQYLSRUSA-N	InChI=1S/C26H33N5O4/c1-15-23(16(2)35-28-15)27-25(33)31-14-26(12-30(13-26)10-17-5-6-17)22-19-8-7-18(34-4)9-20(19)29(3)24(22)21(31)11-32/h7-9,17,21,32H,5-6,10-14H2,1-4H3,(H,27,33)/t21-/m1/s1				lincs	LSM-37728;	;formula	C26H33N5O4
chebi:66763				Plectranthol A		C27H30O6	InChI=1S/C27H30O6/c1-15(2)18-12-16-9-11-27(4)19(22(16)24(31)23(18)30)6-5-10-26(27,3)14-33-25(32)17-7-8-20(28)21(29)13-17/h6-9,11-13,15,28-31H,5,10,14H2,1-4H3/t26-,27+/m1/s1	CC(C)c1cc2C=C[C@@]3(C)C(=CCC[C@]3(C)COC(=O)c3ccc(O)c(O)c3)c2c(O)c1O	19-O-(3,4-dihydroxybenzoyl)-11,12-dihydroxy-20(10->5)-abeo-abieta-1(10),6,8,11,13-tetraene	[(1S,10aS)-5,6-Dihydroxy-7-isopropyl-1,10a-dimethyl-1,2,3,10a-tetrahydro-1-phenanthrenyl]methyl 3,4-dihydroxybenzoate	450.52350	VIWAYXHMGDZRSR-SXOMAYOGSA-N				pmid	11558608;	;formula	C27H30O6
chebi:99568				N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	C31H45N3O5	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,35H,10-12,17,19-21H2,1-6H3/t22-,23+,24+,29-/m0/s1	539.707	IMDGVULVCKQBDZ-SEAFADMZSA-N		chebi:24995		lincs	LSM-10947;	;formula	C31H45N3O5
chebi:92790				N-(4-bromo-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxin-6-carboxamide		InChI=1S/C16H11BrN2O3S/c17-10-2-1-3-13-14(10)18-16(23-13)19-15(20)9-4-5-11-12(8-9)22-7-6-21-11/h1-5,8H,6-7H2,(H,18,19,20)	MWMPSWOBEJCOBM-UHFFFAOYSA-N	C16H11BrN2O3S	391.240	C1COC2=C(O1)C=CC(=C2)C(=O)NC3=NC4=C(S3)C=CC=C4Br				lincs	LSM-2995;	;formula	C16H11BrN2O3S
chebi:115185				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C28H38N4O4	494.627	SPHXOOCVMGXZSD-CUVVAGTFSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4	InChI=1S/C28H38N4O4/c1-19-15-32(16-21-10-12-29-13-11-21)20(2)18-36-25-9-8-23(30-27(33)22-6-5-7-22)14-24(25)28(34)31(3)17-26(19)35-4/h8-14,19-20,22,26H,5-7,15-18H2,1-4H3,(H,30,33)/t19-,20-,26+/m0/s1		chebi:24995		lincs	LSM-26645;	;formula	C28H38N4O4
chebi:89381				PG(18:1(11Z)/22:4(7Z,10Z,13Z,16Z))		PG(18:1w7/22:4w6)	QFTIPVNWXHDAQV-ADJDFPOESA-N	PG(18:1n7/22:4n6)	Phosphatidylglycerol(18:1n7/22:4n6)	PG(40:5)	1-Vaccenoyl-2-adrenoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(18:1/22:4)	1-(11Z-Octadecenoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-glycerol)	C46H81O10P	GPG(40:5)	Phosphatidylglycerol(40:5)	Phosphatidylglycerol(18:1w7/22:4w6)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	InChI=1S/C46H81O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,21-22,26,28,43-44,47-48H,3-10,12,15,18,20,23-25,27,29-42H2,1-2H3,(H,51,52)/b13-11-,16-14-,19-17-,22-21-,28-26-/t43-,44+/m0/s1	GPG(18:1/22:4)	PG(18:1/22:4)	825.105	GPG(18:1w7/22:4w6)	GPG(18:1n7/22:4n6)		chebi:17517		hmdb	HMDB10626;	;pmid	20671299;	;formula	C46H81O10P
chebi:119282				LSM-30731		C32H37N3O5S	575.721	NMPUNVMUZNPCOO-QFWOEDSFSA-N	InChI=1S/C32H37N3O5S/c1-22-18-35(23(2)20-36)32(37)31-30(27-16-10-11-17-28(27)34(31)4)26-15-9-8-12-24(26)21-40-29(22)19-33(3)41(38,39)25-13-6-5-7-14-25/h5-17,22-23,29,36H,18-21H2,1-4H3/t22-,23+,29+/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:46867		lincs	LSM-30731;	;formula	C32H37N3O5S
chebi:81599				1,1-Dichloroethane		98.95900	C2H4Cl2	CC(Cl)Cl	InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3	SCYULBFZEHDVBN-UHFFFAOYSA-N				cas	75-34-3;	;kegg	C18247;	;formula	C2H4Cl2
chebi:108726				1-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea		C32H46N4O5	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	QTHBIZIZCLMCFV-DUELTEGESA-N	InChI=1S/C32H46N4O5/c1-22-18-36(23(2)21-37)31(38)17-25-16-27(34-32(39)33-26-10-13-28(40-4)14-11-26)12-15-29(25)41-30(22)20-35(3)19-24-8-6-5-7-9-24/h10-16,22-24,30,37H,5-9,17-21H2,1-4H3,(H2,33,34,39)/t22-,23+,30-/m1/s1	566.733				lincs	LSM-20125;	;formula	C32H46N4O5
chebi:105919				2,4-dichloro-N-[2,2,2-trichloro-1-[[(4-methoxy-2-nitroanilino)-sulfanylidenemethyl]amino]ethyl]benzamide		COC1=CC(=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]	C17H13Cl5N4O4S	DDCSQBQSULUGNJ-UHFFFAOYSA-N	546.641	InChI=1S/C17H13Cl5N4O4S/c1-30-9-3-5-12(13(7-9)26(28)29)23-16(31)25-15(17(20,21)22)24-14(27)10-4-2-8(18)6-11(10)19/h2-7,15H,1H3,(H,24,27)(H2,23,25,31)		chebi:35618		lincs	LSM-17280;	;formula	C17H13Cl5N4O4S
chebi:33128				C60 fullerene		[60]fullerene	c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%11c2c2c7c3c3c8c4c4c9c5c1c1c6c2c3c41	buckminsterfulereno	(C60-Ih)[5,6]fullerene	fullerene C60	C60	buckminsterfullerene	soccerballene	720.64200	[5,6]fullerene-C60-Ih	footballene	fullerene 60	InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59	Buckminsterfulleren	[60-Ih]fullerene	Buckyball	XMWRBQBLMFGWIX-UHFFFAOYSA-N				beilstein	5901022;	;gmelin	100331;	;formula	C60;	;cas	99685-96-8;	;pmid	25118710;	;reaxys	5901022
chebi:111791				N-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		LXJZSYGAJCUBQM-RLSLOFABSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO	552.644	C28H32N4O6S	InChI=1S/C28H32N4O6S/c1-19-16-32(20(2)18-33)28(35)23-10-7-11-24(30-27(34)21-12-14-29-15-13-21)26(23)38-25(19)17-31(3)39(36,37)22-8-5-4-6-9-22/h4-15,19-20,25,33H,16-18H2,1-3H3,(H,30,34)/t19-,20-,25-/m0/s1		chebi:35358		lincs	LSM-23204;	;formula	C28H32N4O6S
chebi:29298				ditritium		UFHFLCQGNIYNRP-JMRXTUGHSA-N	T2	InChI=1S/H2/h1H/i1+2T	(3)H2	[3H][3H]	ditritium	6.03210	Tritium		chebi:18276		cas	10028-17-8;	;gmelin	16;	;formula	T2
chebi:30220				helion		[3He++]	h	InChI=1S/He/q+2/i1-1	(3)He(2+)	helion	3.01603	LBDSXVIYZYSRII-BJUDXGSMSA-N	He	helium-3(2+)		chebi:33316		formula	He
chebi:62558				(S)-3-hydroxylauroyl-CoA(4-)		961.80400	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxydodecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(S)-3-hydroxydodecanoyl-CoA(4-)	CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C33H54N7O18P3S	IJFLXRCJWPKGKJ-LXIXEQKWSA-J	(3S)-hydroxydodecanoyl-CoA	(S)-3-Hydroxydodecanoyl-CoA (4-)	InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/t21-,22+,26+,27+,28-,32+/m0/s1		chebi:84948	chebi:90546	chebi:77636		metacyc	CPD0-2107;	;formula	C33H54N7O18P3S
chebi:110463				2-[(1R,3R,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		519.565	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCCC5=CC=CC=C5	OEYUNRREIFVABF-DFQMGKBUSA-N	InChI=1S/C29H30FN3O5/c30-23-8-4-5-9-24(23)33-29(36)32-19-10-11-25-21(14-19)22-15-20(37-26(17-34)28(22)38-25)16-27(35)31-13-12-18-6-2-1-3-7-18/h1-11,14,20,22,26,28,34H,12-13,15-17H2,(H,31,35)(H2,32,33,36)/t20-,22-,26-,28+/m1/s1	C29H30FN3O5				lincs	LSM-21910;	;formula	C29H30FN3O5
chebi:116417				4,6-dimethyl-2-[3-(4-morpholinyl)propylamino]-3-pyridinecarbonitrile		C15H22N4O	InChI=1S/C15H22N4O/c1-12-10-13(2)18-15(14(12)11-16)17-4-3-5-19-6-8-20-9-7-19/h10H,3-9H2,1-2H3,(H,17,18)	CC1=CC(=NC(=C1C#N)NCCCN2CCOCC2)C	274.362	IFGDZGMJCVOVLP-UHFFFAOYSA-N		chebi:18379		lincs	LSM-27871;	;formula	C15H22N4O
chebi:41865		chebi:9071	chebi:41860		sebacic acid		202.24752	decanedioic acid	InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)	Sebacic acid	C10H18O4	CXMXRPHRNRROMY-UHFFFAOYSA-N	1,10-decanedioic acid	Decanedioic acid	OC(=O)CCCCCCCCC(O)=O	SEBACIC ACID	1,8-dicarboxyoctane	Sebacinsaeure		chebi:28383		wikipedia	Sebacic_acid;	;pdbechem	DEC;	;kegg	C08277;	;formula	202.24752	C10H18O4;	;lipid_maps_instance	LMFA01170006;	;cas	111-20-6;	;metacyc	CPD-3623;	;knapsack	C00001202;	;reaxys	1210591;	;beilstein	1210591;	;hmdb	HMDB00792;	;gmelin	102423;	;drugbank	DB07645;	;pmid	22770225	9439441
chebi:53732				4-tolyl isocyanate		TMI	p-TMI	4-Tol-NCO	p-Isocyanatotoluene	Isocyanic acid, p-tolyl ester	C8H7NO	p-Methylphenyl isocyanate	para-tolyl monoisocyanate	MGYGFNQQGAQEON-UHFFFAOYSA-N	InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3	p-Tolyl isocyanate	Cc1ccc(cc1)N=C=O	p-Toluene isocyanate	4-Isocyanatotoluene	4-Methylphenyl isocyanate	PTI	p-tolylmonoisocyanate	1-isocyanato-4-methylbenzene	4-Tolyl isocyanate	133.14730				cas	622-58-2;	;beilstein	471494;	;pmid	6296214	4037253	211841	3810654	24553658	2979745	21878336	6268767	6299614	6821040;	;formula	C8H7NO;	;reaxys	471494
chebi:119998				2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]thio]-N-(4-methoxyphenyl)acetamide		GLNJUZAIPKMZOH-UHFFFAOYSA-N	InChI=1S/C23H18F3N3O2S/c1-14-3-5-15(6-4-14)20-11-19(23(24,25)26)18(12-27)22(29-20)32-13-21(30)28-16-7-9-17(31-2)10-8-16/h3-11H,13H2,1-2H3,(H,28,30)	C23H18F3N3O2S	457.470	CC1=CC=C(C=C1)C2=NC(=C(C(=C2)C(F)(F)F)C#N)SCC(=O)NC3=CC=C(C=C3)OC				lincs	LSM-31441;	;formula	C23H18F3N3O2S
chebi:80928				Cartilagineal		VUMGFDOJOXNAHX-DVBIZMGNSA-N	InChI=1S/C10H11Cl3O/c1-3-10(2,13)9(12)5-4-8(6-11)7-14/h3-7,9H,1H2,2H3/b5-4+,8-6+	C10H11Cl3O	253.55300	CC(Cl)(C=C)C(Cl)\\C=C\\C(C=O)=C/Cl				cas	53915-35-8;	;kegg	C17102;	;knapsack	C00010394;	;formula	C10H11Cl3O
chebi:124451				N-[(2S,3S,6S)-6-[2-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(3-pyridinyl)acetamide		431.486	InChI=1S/C21H29N5O5/c1-13-20(14(2)31-26-13)25-21(29)23-9-7-16-5-6-17(18(12-27)30-16)24-19(28)10-15-4-3-8-22-11-15/h3-4,8,11,16-18,27H,5-7,9-10,12H2,1-2H3,(H,24,28)(H2,23,25,29)/t16-,17-,18+/m0/s1	CC1=C(C(=NO1)C)NC(=O)NCC[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)CC3=CN=CC=C3	LEDFMEUSPBTDMF-OKZBNKHCSA-N	C21H29N5O5				lincs	LSM-35893;	;formula	C21H29N5O5
chebi:118032				N-[(2S,3R,6S)-6-[2-(4-cyclopropyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide		HDVOKISSOHDMNH-LZLYRXPVSA-N	C19H25N5O3	C1C[C@H]([C@H](O[C@@H]1CCN2C=C(N=N2)C3CC3)CO)NC(=O)C4=CN=CC=C4	371.434	InChI=1S/C19H25N5O3/c25-12-18-16(21-19(26)14-2-1-8-20-10-14)6-5-15(27-18)7-9-24-11-17(22-23-24)13-3-4-13/h1-2,8,10-11,13,15-16,18,25H,3-7,9,12H2,(H,21,26)/t15-,16+,18+/m0/s1				lincs	LSM-29481;	;formula	C19H25N5O3
chebi:89696				PC(18:1(11Z)/20:4(8Z,11Z,14Z,17Z))		Phosphatidylcholine(38:5)	1-Vaccenoyl-2-eicsoic acid	Lecithin	JZIYIXOCSAGFBB-OYQODMOWSA-N	1-Vaccenoyl-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine	PC aa C38:5	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25,27,44H,6-7,9,11-13,15,18,21,23-24,26,28-43H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,27-25-/t44-/m1/s1	(2-{[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(18:1w7/20:4w3)	GPCho(18:1w7/20:4w3)	GPCho(38:5)	PC(38:5)	Phosphatidylcholine(18:1n7/20:4n3)	GPCho(18:1/20:4)	Phosphatidylcholine(18:1/20:4)	GPCho(18:1n7/20:4n3)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	C46H82NO8P	1-Vaccenoyl-2-eicsoate	PC(18:1/20:4)	808.121	Phosphatidylcholine(18:1w7/20:4w3)	PC(18:1n7/20:4n3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08082;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO8P;	;pmid	24023812
chebi:29221				perchloric acid		VLTRZXGMWDSKGL-UHFFFAOYSA-N	[H]OCl(=O)(=O)=O	[ClO3(OH)]	hydroxidotrioxidochlorine	perchloric acid	HClO4	100.45824	Ueberchlorsaeure	InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)	ClHO4	Perchlorsaeure				cas	7601-90-3;	;gmelin	2137;	;formula	ClHO4
chebi:108049				2-[[[4-[(3-methylanilino)-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]acetic acid (phenylmethyl) ester		CC1=CC(=CC=C1)NC(=O)C2=C(NC=N2)C(=O)NCC(=O)OCC3=CC=CC=C3	C21H20N4O4	InChI=1S/C21H20N4O4/c1-14-6-5-9-16(10-14)25-21(28)19-18(23-13-24-19)20(27)22-11-17(26)29-12-15-7-3-2-4-8-15/h2-10,13H,11-12H2,1H3,(H,22,27)(H,23,24)(H,25,28)	392.409	NRFCCJOWINZJFI-UHFFFAOYSA-N				lincs	LSM-19426;	;formula	C21H20N4O4
chebi:129423				N'-(2-aminophenyl)-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		VYCOOHAMPRTWAW-NNTYELGISA-N	C43H53N5O5	719.913	InChI=1S/C43H53N5O5/c1-30-26-48(31(2)29-49)43(52)25-35-24-36(45-41(50)16-8-5-9-17-42(51)46-38-15-11-10-14-37(38)44)22-23-39(35)53-40(30)28-47(3)27-32-18-20-34(21-19-32)33-12-6-4-7-13-33/h4,6-7,10-15,18-24,30-31,40,49H,5,8-9,16-17,25-29,44H2,1-3H3,(H,45,50)(H,46,51)/t30-,31+,40+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO				lincs	LSM-40974;	;formula	C43H53N5O5
chebi:34495				9(S)-HETE		C20H32O3	9(S)-hydroxyeicosatetraenoic acid	(5Z,7E,11Z,14Z)-(9S)-9-Hydroxyicosa-5,7,11,14-tetraenoic acid	9(S)-HETE	(5Z,7E,11Z,14Z)-(9S)-9-Hydroxyeicosa-5,7,11,14-tetraenoic acid	9S-HETE	(5Z,7E,9S,11Z,14Z)-9-hydroxyeicosa-5,7,11,14-tetraenoic acid	320.46630	KATOYYZUTNAWSA-VBLHFSPLSA-N	(5Z,7E,9S,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid	(S)-(Z,E,Z,Z)-9-hydroxyeicosa-5,7,11,14-tetraenoic acid	InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1	(S)-(Z,E,Z,Z)-9-hydroxyicosa-5,7,11,14-tetraenoic acid	CCCCC\\C=C/C\\C=C/C[C@H](O)\\C=C\\C=C/CCCC(O)=O		chebi:36275		kegg	C14779;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03060027;	;cas	107656-13-3;	;reaxys	8227260;	;knapsack	C00000420
chebi:23698				dichlorobenzoyl-CoA		dichlorobenzoyl-CoAs		chebi:23136	chebi:23697		formula	
chebi:36510		chebi:21529	chebi:21528		N-acetyl-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide		N-acetyl-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides	N-acetyl-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3beta-D-galactosyl-1,4 beta-D-glucosylceramide	N-acetyl-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3beta-D-galactosyl-1,4-beta-D-glucosylceramide		chebi:23073		kegg	C04939;	;formula	
chebi:82242				Fenthiaprop		349.78900	CC(Oc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1)C(O)=O	C16H12ClNO4S	InChI=1S/C16H12ClNO4S/c1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-7-2-10(17)8-14(13)23-16/h2-9H,1H3,(H,19,20)	WHWHBAUZDPEHEM-UHFFFAOYSA-N		chebi:35618		cas	73519-50-3;	;kegg	C19121;	;formula	C16H12ClNO4S
chebi:64870				(S)-malyl N-acetyl-alpha-D-glucosaminide(2-)		COBMRTSHZAUOCY-BVKYVCSXSA-L	(2S)-2-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]butanedioate	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC([O-])=O)C([O-])=O	335.26410	malyl-N-acetyl-D-glucosamine	InChI=1S/C12H19NO10/c1-4(15)13-8-10(19)9(18)6(3-14)23-12(8)22-5(11(20)21)2-7(16)17/h5-6,8-10,12,14,18-19H,2-3H2,1H3,(H,13,15)(H,16,17)(H,20,21)/p-2/t5-,6+,8+,9+,10+,12-/m0/s1	GlcNAc-Mal(2-)	(S)-malyl N-acetyl-alpha-D-glucosaminide	C12H17NO10	malyl N-acetyl-alpha-D-glucosaminide(2-)		chebi:63551		metacyc	CPD8J2-1;	;formula	C12H17NO10
chebi:112614				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-2-phenylacetamide		C24H35N5O4	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CC3=CC=CC=C3)[C@H](C)CO	InChI=1S/C24H35N5O4/c1-18-14-28(19(2)16-30)23(31)10-7-11-29-21(13-25-26-29)17-33-22(18)15-27(3)24(32)12-20-8-5-4-6-9-20/h4-6,8-9,13,18-19,22,30H,7,10-12,14-17H2,1-3H3/t18-,19+,22+/m0/s1	MESWQEBVROHANN-NNMXDRDESA-N	457.567		chebi:24995		lincs	LSM-24024;	;formula	C24H35N5O4
chebi:127101				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide		InChI=1S/C23H31N3O5S/c1-16-14-26(17(2)15-27)23(28)12-18-11-19(9-10-21(18)31-22(16)13-24-3)25-32(29,30)20-7-5-4-6-8-20/h4-11,16-17,22,24-25,27H,12-15H2,1-3H3/t16-,17+,22+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CNC)[C@@H](C)CO	461.576	QTKSJTZHLLMPJE-JLHGSKIFSA-N	C23H31N3O5S		chebi:35358		lincs	LSM-38664;	;formula	C23H31N3O5S
chebi:77150				ginsenoside F1		XNGXWSFSJIQMNC-FIYORUNESA-N	ginsenoside F1	InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+,35+,36-/m0/s1	638.87210	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C	C36H62O9	(beta,6alpha,12beta)-3,6,12-trihydroxydammar-24-en-20-yl beta-D-glucopyranoside		chebi:36836	chebi:22798		hmdb	HMDB39555;	;formula	C36H62O9;	;cas	53963-43-2;	;patent	WO2004058141	EP1727512	US2008280838	CN1839859	CN1839858	CN1839857	CN1839860	WO2006001654	CN1839855	EP1575599	US2008261899	WO2005092280	US2007155829	CN1839856;	;reaxys	7238473;	;pmid	21826401	22766417	12925222	22031031;	;metacyc	CPD-15448
chebi:93148				6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2-dihydropyrazol-3-ylidene]-4-ethyl-3-hydroxy-1-cyclohexa-2,4-dienone		InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,21-23H,3,6-7H2,1-2H3	CCC1=CC(=C2C(=C(NN2)C)C3=CC4=C(C=C3)OCCO4)C(=O)C=C1O	BBTMGPQSLSYPHE-UHFFFAOYSA-N	352.385	C20H20N2O4				lincs	LSM-3461;	;formula	C20H20N2O4
chebi:7513				neoschaftoside		InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25+,26-/m0/s1	564.49210	apigenin 6-C-beta-D-glucopyranosyl-8-C-beta-L-arabinopyranoside	MMDUKUSNQNWVET-LQYCTPBQSA-N	C26H28O14	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)cc1				kegg	C10110;	;formula	C26H28O14;	;lipid_maps_instance	LMPK12110244;	;cas	61328-41-4;	;reaxys	6581044;	;knapsack	C00006382;	;pmid	24310066	14519932
chebi:36571				prenylglycerol phosphate		prenylglycerol phosphates		chebi:37739		formula	
chebi:99475				(2S,3S,3aR,9bR)-7-(1-cyclohexenyl)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-1-(2-pyridinylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C26H32N4O3	448.558	QLERNNCBDUJEFV-ZQRMPTRQSA-N	CN(C)C(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CCCCC4)[C@@H]2N1CC5=CC=CC=N5)CO	InChI=1S/C26H32N4O3/c1-28(2)26(33)24-21(16-31)20-15-29-22(23(20)30(24)14-18-10-6-7-13-27-18)12-11-19(25(29)32)17-8-4-3-5-9-17/h6-8,10-13,20-21,23-24,31H,3-5,9,14-16H2,1-2H3/t20-,21-,23+,24-/m0/s1		chebi:22475		lincs	LSM-10854;	;formula	C26H32N4O3
chebi:58420				cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate		BUZNWVREDOAOGD-DTWKUNHWSA-M	CC(C)C1=CC=C([C@@H](O)[C@H]1O)C([O-])=O	197.20780	rel-(5R,6S)-5,6-dihydroxy-4-(propan-2-yl)cyclohexa-1,3-diene-1-carboxylate	C10H13O4	InChI=1S/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/p-1/t8-,9+/m0/s1	cis-2,3-dihydroxy-2,3-dihydro-p-cumate		chebi:36059		formula	C10H13O4
chebi:83627				hexadecanoyl-AMP(1-)		CCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	CMRDSXPYXCUXMI-VJUOEERUSA-M	hexadecanoyl-AMP	palmitoyl adenylate(1-)	584.62260	hexadecanoyl adenylate(1-)	palmitoyl-AMP(1-)	C16-AMP(1-)	C26H43N5O8P	InChI=1S/C26H44N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(32)39-40(35,36)37-16-19-22(33)23(34)26(38-19)31-18-30-21-24(27)28-17-29-25(21)31/h17-19,22-23,26,33-34H,2-16H2,1H3,(H,35,36)(H2,27,28,29)/p-1/t19-,22-,23-,26-/m1/s1	5'-O-[(hexadecanoyloxy)phosphinato]adenosine		chebi:83622	chebi:133490		pmid	19477415;	;formula	C26H43N5O8P
chebi:78288		chebi:31534		elloramycin A		InChI=1S/C32H36O15/c1-12-19-14(10-16(20(12)29(38)44-7)47-30-25(43-6)24(42-5)23(41-4)13(2)46-30)9-15-21(22(19)34)28(37)32(45-8)18(33)11-17(40-3)27(36)31(32,39)26(15)35/h9-11,13,23-25,27,30,34,36,39H,1-8H3/t13-,23-,24+,25+,27+,30-,31+,32+/m0/s1	660.61920	OYEXGNNKRQPUBW-FJYHMNRNSA-N	C32H36O15	Elloramycin	methyl (6aR,7S,10aR)-3-[(6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranosyl)oxy]-6a,7,12-trihydroxy-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate	CO[C@H]1[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(OC)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@H](OC)[C@@H]1OC		chebi:25248	chebi:33308	chebi:27848	chebi:51689	chebi:47985		kegg	C12381;	;formula	C32H36O15;	;cas	97218-42-3;	;metacyc	CPD-16637;	;knapsack	C00017718;	;pmid	8529875	3840789	11306350	11325225	19233921	2211379	18310024	11376004	3170342
chebi:96599				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		509.621	QLGFDRXFQQZFKX-WAOWUJCRSA-N	InChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)10-7-11-28-19(12-24-25-28)16-34-21(17)14-26(3)35(31,32)22-9-6-5-8-20(22)33-4/h5-6,8-9,12,17-18,21,29H,7,10-11,13-16H2,1-4H3/t17-,18+,21+/m0/s1	C23H35N5O6S	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)[C@H](C)CO		chebi:24995		lincs	LSM-7978;	;formula	C23H35N5O6S
chebi:115372				N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C)C	C22H35N3O4	405.532	InChI=1S/C22H35N3O4/c1-7-8-21(26)23-17-9-10-19-18(11-17)22(27)25(5)13-20(28-6)15(2)12-24(4)16(3)14-29-19/h9-11,15-16,20H,7-8,12-14H2,1-6H3,(H,23,26)/t15-,16+,20-/m0/s1	IKJJLFFXKGXEKB-YRNRMSPPSA-N		chebi:24995		lincs	LSM-26829;	;formula	C22H35N3O4
chebi:20654				5alpha-gorgostane		5alpha-gorgostane	HMDSENZCYXUARJ-NPISUSDKSA-N	412.73388	C30H52	[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)[C@@]1([H])C[C@]1(C)[C@H](C)C(C)C	InChI=1S/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3/t20-,21+,22+,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1		chebi:24424		formula	C30H52
chebi:59322				beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->3)-alpha-L-Rhap		2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-[alpha-D-glucopyranosyl-(1->3)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose	821.77200	InChI=1S/C32H55NO23/c1-7-14(37)21(44)26(55-29-13(33-10(4)36)19(42)17(40)11(5-34)51-29)31(49-7)56-27-25(54-30-22(45)20(43)18(41)12(6-35)52-30)16(39)9(3)50-32(27)53-24-15(38)8(2)48-28(47)23(24)46/h7-9,11-32,34-35,37-47H,5-6H2,1-4H3,(H,33,36)/t7-,8-,9-,11+,12+,13+,14-,15-,16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28+,29-,30+,31-,32-/m0/s1	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-[alpha-D-glucopyranosyl-(1->3)]-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose	TVQIRVOJYMVJNS-NHLPNOMKSA-N	GlcNAcbeta1-2Rhaalpha1-2(Glcalpha1-3)Rhaalpha1-3Rhaalpha	C32H55NO23	beta-D-GlcNAc-(1->2)-alpha-L-Rha-(1->2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha-(1->3)-alpha-L-Rha	N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-L-rhamnosyl-(1->2)-[alpha-D-glucosyl-(1->3)]-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnose	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H](C)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O				pmid	16251186;	;formula	C32H55NO23
chebi:48124				dihydrogensilicate(2-)		dihydrogensilicate	InChI=1S/H2O4Si/c1-5(2,3)4/h1-2H/q-2	O[Si](O)([O-])[O-]	H2O4Si	dihydrogen orthosilicate	dihydrogen silicate	dihydroxidodioxidosilicate(2-)	H2SiO4(2-)	[SiO2(OH)2](2-)	CEZYDDDHSRIKKZ-UHFFFAOYSA-N	dihydrogen(tetraoxidosilicate)(2-)	94.09898				gmelin	2007;	;formula	H2O4Si
chebi:129809				N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methylpropyl)-2-pyridinecarboxamide		395.496	InChI=1S/C23H29N3O3/c1-16(2)13-25(23(29)19-11-7-8-12-24-19)14-20-22(18-9-5-4-6-10-18)21(15-27)26(20)17(3)28/h4-12,16,20-22,27H,13-15H2,1-3H3/t20-,21+,22-/m1/s1	JYEONRJNSJJOQW-BHIFYINESA-N	CC(C)CN(C[C@@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3	C23H29N3O3				lincs	LSM-41360;	;formula	C23H29N3O3
chebi:41898				2,5-diaminopyrimidine-4,6-diol		2,4-DIAMINO-4,6-DIHYDROXYPYRIMIDINE	HWSJQFCTYLBBOF-UHFFFAOYSA-N	2,5-diaminopyrimidine-4,6-diol	142.11620	InChI=1S/C4H6N4O2/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10)	C4H6N4O2	[H]Oc1nc(nc(O[H])c1N([H])[H])N([H])[H]				pdbechem	DDP;	;formula	C4H6N4O2
chebi:110246				N-[(1S,3R,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		OYAAAFLFGWLAPV-PADGLLGNSA-N	InChI=1S/C24H26N2O7/c1-26(2)22(28)10-15-9-17-16-8-14(4-6-18(16)33-23(17)21(11-27)32-15)25-24(29)13-3-5-19-20(7-13)31-12-30-19/h3-8,15,17,21,23,27H,9-12H2,1-2H3,(H,25,29)/t15-,17+,21+,23-/m1/s1	C24H26N2O7	CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5	454.473				lincs	LSM-21695;	;formula	C24H26N2O7
chebi:37922				arbekacin		MKKYBZZTJQGVCD-XTCKQBCOSA-N	552.61920	arbekacin	C22H44N6O10	ABK	NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O	(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide	InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1				kegg	D07462;	;formula	C22H44N6O10;	;patent	DE2350169	EP2199280	US4107424;	;cas	51025-85-5;	;drugbank	DB06696;	;pmid	18320181	15808488	15616309	16569844	18362191	17158944	14982763;	;reaxys	5895351
chebi:88525				PS(20:4(5Z,8Z,11Z,14Z)/16:0)		InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,25,27,38-39H,3-10,12,14-16,19,21,23-24,26,28-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11-,18-17-,22-20-,27-25-/t38-,39+/m1/s1	YGVOIKRHQZUTHL-UTORSVHMSA-N	1-Arachidonoyl-2-palmitoyl-sn-glycero-3-phosphoserine	(2S)-2-amino-3-({[(2R)-2-(hexadecanoyloxy)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid	PSer(20:4/16:0)	Phosphatidylserine(20:4n6/16:0)	C42H74NO10P	PS(20:4n6/16:0)	PSer(36:4)	PS(20:4w6/16:0)	PSer(20:4n6/16:0)	[H][C@](COP(OC[C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N	PS(36:4)	Phosphatidylserine(20:4w6/16:0)	Phosphatidylserine(36:4)	Phosphatidylserine(20:4/16:0)	PSer(20:4w6/16:0)	784.013	PS(20:4/16:0)		chebi:18303		hmdb	HMDB12431;	;pmid	20671299;	;formula	C42H74NO10P
chebi:93094				acetic acid [4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl] ester		CC(=O)N1CCC(=CC1)C2=CC(=C(C=C2)OC(=O)C)OC	InChI=1S/C16H19NO4/c1-11(18)17-8-6-13(7-9-17)14-4-5-15(21-12(2)19)16(10-14)20-3/h4-6,10H,7-9H2,1-3H3	289.327	C16H19NO4	DRYOTKMYLKQEEC-UHFFFAOYSA-N		chebi:36054		lincs	LSM-3395;	;formula	C16H19NO4
chebi:94420				N1,N3-bis(2,3-dihydroxypropyl)-5-[2-hydroxyethyl-(2-hydroxy-1-oxoethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide		InChI=1S/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33)	807.112	C(CO)N(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO	AMDBBAQNWSUWGN-UHFFFAOYSA-N	C18H24I3N3O9		chebi:48470		lincs	LSM-5116;	;formula	C18H24I3N3O9
chebi:80833				Hinesol		InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15+/m0/s1	C[C@H]1CCC=C(C)[C@]11CC[C@H](C1)C(C)(C)O	C15H26O	222.36630	ICWHTQRTTHCUHW-GZBFAFLISA-N				cas	23811-08-7;	;kegg	C16970;	;formula	C15H26O
chebi:80536				juvenile hormone III acid		252.34930	(2E,6E)-(R)-10,11-epoxy-3,7,11-trimethyldodeca-2,6-dienoic acid	C\\C(CC[C@H]1OC1(C)C)=C/CC\\C(C)=C\\C(O)=O	InChI=1S/C15H24O3/c1-11(8-9-13-15(3,4)18-13)6-5-7-12(2)10-14(16)17/h6,10,13H,5,7-9H2,1-4H3,(H,16,17)/b11-6+,12-10+/t13-/m1/s1	(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoic acid	DIAZNFMKLJLDNM-AQAKBEBOSA-N	C15H24O3		chebi:26208	chebi:35819	chebi:53339	chebi:61498		metacyc	CPD-12750;	;kegg	C16504;	;reaxys	21042131;	;formula	C15H24O3;	;pmid	21104524	1495071
chebi:24396		chebi:5478	chebi:24395		glycopeptide		glycopeptides		chebi:16670		formula	
chebi:127514				N-[[(2R,3S,4S)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylcyclobutanecarboxamide		CN(C[C@H]1[C@@H]([C@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3)C(=O)C4CCC4	392.492	C24H28N2O3	InChI=1S/C24H28N2O3/c1-25(23(28)18-13-8-14-18)15-20-22(17-9-4-2-5-10-17)21(16-27)26(20)24(29)19-11-6-3-7-12-19/h2-7,9-12,18,20-22,27H,8,13-16H2,1H3/t20-,21+,22-/m0/s1	KEXUMZGYEIHSGS-BDTNDASRSA-N				lincs	LSM-39072;	;formula	C24H28N2O3
chebi:90953				sugammadex		sugammadex	2002.162	InChI=1S/C72H112O48S8/c73-33(74)1-9-121-17-25-57-41(89)49(97)65(105-25)114-58-26(18-122-10-2-34(75)76)107-67(51(99)43(58)91)116-60-28(20-124-12-4-36(79)80)109-69(53(101)45(60)93)118-62-30(22-126-14-6-38(83)84)111-71(55(103)47(62)95)120-64-32(24-128-16-8-40(87)88)112-72(56(104)48(64)96)119-63-31(23-127-15-7-39(85)86)110-70(54(102)46(63)94)117-61-29(21-125-13-5-37(81)82)108-68(52(100)44(61)92)115-59-27(19-123-11-3-35(77)78)106-66(113-57)50(98)42(59)90/h25-32,41-72,89-104H,1-24H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t25-,26-,27-,28-,29-,30-,31-,32-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m1/s1	O1[C@H](CSCCC(=O)O)[C@@H]2[C@H](O)[C@@H](O)[C@H]1O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@@H]([C@@H]([C@H]9O)O)O2)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(O)=O)CSCCC(=O)O	WHRODDIHRRDWEW-VTHZAVIASA-N	C72H112O48S8		chebi:16385		wikipedia	Sugammadex;	;cas	343306-71-8;	;pmid	26437545	26437551	26558858	26472231	26558864	26401735	26449072	26505986	26747019	26533808	26748952	26750414	26558863	26456087	26351827	26684534	26534102	26508869	26564297	26394365	26685122	26485626	26597732	26409923	26646837	26322661	26673602	26634077	26437552	26271275	26418697	26750413	26398716;	;formula	C72H112O48S8
chebi:116138				N-(4-fluorophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide		InChI=1S/C14H12FN3O4/c1-9-2-7-12(14(16-9)18(20)21)22-8-13(19)17-11-5-3-10(15)4-6-11/h2-7H,8H2,1H3,(H,17,19)	GPNIDDVDNAYOHE-UHFFFAOYSA-N	305.262	CC1=NC(=C(C=C1)OCC(=O)NC2=CC=C(C=C2)F)[N+](=O)[O-]	C14H12FN3O4		chebi:13248		lincs	LSM-27594;	;formula	C14H12FN3O4
chebi:98683				(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxobutylamino)-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C25H40N4O5	RUFIKNIWNRYTLQ-NJNPRVFISA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)NCCC)C	476.610	InChI=1S/C25H40N4O5/c1-7-9-23(30)27-19-10-11-21-20(13-19)24(31)28(5)15-22(33-6)17(3)14-29(18(4)16-34-21)25(32)26-12-8-2/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,26,32)(H,27,30)/t17-,18+,22+/m0/s1		chebi:24995		lincs	LSM-10062;	;formula	C25H40N4O5
chebi:37828				benzenesulfinamidine		NS(=N)c1ccccc1	InChI=1S/C6H8N2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H3,7,8)	140.20720	benzenesulfinimidamide	ANLJRIKAGKTCET-UHFFFAOYSA-N	C6H8N2S				beilstein	6382590;	;formula	C6H8N2S
chebi:122586				1-[(4R,7R,8R)-5-[cyclohexyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C28H44N4O5/c1-6-14-29-28(35)30-22-12-13-24-23(15-22)27(34)31(4)17-25(36-5)19(2)16-32(20(3)18-37-24)26(33)21-10-8-7-9-11-21/h12-13,15,19-21,25H,6-11,14,16-18H2,1-5H3,(H2,29,30,35)/t19-,20-,25+/m1/s1	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCCCC3)C	VUNNIGMMXHQHNM-FHAGJXEFSA-N	C28H44N4O5	516.674		chebi:24995		lincs	LSM-34029;	;formula	C28H44N4O5
chebi:104594				N-[(3S,9R,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		InChI=1S/C31H45N3O8S/c1-21-16-34(22(2)19-35)31(36)26-15-25(32-43(5,37)38)10-12-27(26)42-23(3)8-6-7-13-39-30(21)18-33(4)17-24-9-11-28-29(14-24)41-20-40-28/h9-12,14-15,21-23,30,32,35H,6-8,13,16-20H2,1-5H3/t21-,22-,23+,30+/m1/s1	C31H45N3O8S	619.772	KQLDLPDWVHVVHP-LRKPSKMWSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4		chebi:24995		lincs	LSM-15957;	;formula	C31H45N3O8S
chebi:28358		chebi:6351	chebi:24998		rac-lactic acid		E270	alpha-hydroxypropanoic acid	2-Hydroxypropionic acid	alpha-hydroxypropionic acid	rac-2-hydroxypropanoic acid	Milchsaeure	Lactic acid	(+-)-2-hydroxypropanoic acid	C3H6O3	2-Hydroxypropanoic acid				wikipedia	Lactic_acid;	;beilstein	1209341;	;kegg	C01432	D00111;	;formula	C3H6O3;	;lipid_maps_instance	LMFA01050002;	;cas	50-21-5;	;drugbank	DB04398;	;reaxys	1209341;	;pmid	17190852
chebi:130744				[(1R)-2-[(3-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-phenylmethanone		ZYYBHLVWCREXQP-SANMLTNESA-N	C31H30FN3O4	InChI=1S/C31H30FN3O4/c1-39-23-10-11-24-25(17-23)33-28-26(18-36)35(30(38)21-8-5-9-22(32)16-21)19-31(27(24)28)12-14-34(15-13-31)29(37)20-6-3-2-4-7-20/h2-11,16-17,26,33,36H,12-15,18-19H2,1H3/t26-/m0/s1	527.587	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)C(=O)C5=CC=CC=C5)C(=O)C6=CC(=CC=C6)F)CO				lincs	LSM-42293;	;formula	C31H30FN3O4
chebi:108009				6-methoxy-3-methyl-1,3-benzothiazol-2-imine		194.255	CN1C2=C(C=C(C=C2)OC)SC1=N	KNTMUWQCLYTQAY-UHFFFAOYSA-N	InChI=1S/C9H10N2OS/c1-11-7-4-3-6(12-2)5-8(7)13-9(11)10/h3-5,10H,1-2H3	C9H10N2OS				lincs	LSM-19386;	;formula	C9H10N2OS
chebi:100221				2-[(2S,4aR,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1R)-1-phenylethyl]acetamide		UIBIEJVTTJAUBZ-SJJZSITHSA-N	InChI=1S/C30H32ClN3O6S/c1-19(20-6-4-3-5-7-20)32-29(35)17-23-11-14-26-28(40-23)18-39-27-15-10-22(16-25(27)30(36)34(26)2)33-41(37,38)24-12-8-21(31)9-13-24/h3-10,12-13,15-16,19,23,26,28,33H,11,14,17-18H2,1-2H3,(H,32,35)/t19-,23+,26-,28-/m1/s1	C30H32ClN3O6S	598.112	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]3[C@H](O2)COC4=C(C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)Cl)C(=O)N3C		chebi:35358		lincs	LSM-11598;	;formula	C30H32ClN3O6S
chebi:107671				5-(2-chlorophenyl)-N-(4-methoxyphenyl)-2-furancarboxamide		COC1=CC=C(C=C1)NC(=O)C2=CC=C(O2)C3=CC=CC=C3Cl	327.762	SSWSMOFPKKPGBV-UHFFFAOYSA-N	InChI=1S/C18H14ClNO3/c1-22-13-8-6-12(7-9-13)20-18(21)17-11-10-16(23-17)14-4-2-3-5-15(14)19/h2-11H,1H3,(H,20,21)	C18H14ClNO3				lincs	LSM-19050;	;formula	C18H14ClNO3
chebi:57897				1-phosphonato-alpha-D-glucuronate(3-)		AIQDYKMWENWVQJ-QIUUJYRFSA-K	O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C([O-])=O)OP([O-])([O-])=O	1-phosphonato-alpha-D-glucuronate trianion	InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3/t1-,2-,3+,4-,6+/m0/s1	271.09550	1-phospho-alpha-D-glucuronate	1-phosphonato-alpha-D-glucuronate	alpha-D-glucuronate 1-phosphate	C6H8O10P	1-O-phosphonato-alpha-D-glucuronate		chebi:63551	chebi:35757		beilstein	3701785;	;formula	C6H8O10P
chebi:114304				LSM-25764		CCCCCCN1C(=NC2=C(C1=O)C3=NC4=CC=CC=C4N=C3N2N=CC5=CC=CO5)C	DTXKGGUKFLTTET-UHFFFAOYSA-N	InChI=1S/C24H24N6O2/c1-3-4-5-8-13-29-16(2)26-22-20(24(29)31)21-23(28-19-12-7-6-11-18(19)27-21)30(22)25-15-17-10-9-14-32-17/h6-7,9-12,14-15H,3-5,8,13H2,1-2H3	C24H24N6O2	428.487				lincs	LSM-25764;	;formula	C24H24N6O2
chebi:70279				Nitropyrrolin D		(2R,3E,6E)-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodeca-3,6,10-trien-2-ol	C19H28N2O3	CC(C)=CCC\\C(C)=C\\C\\C=C(/C)[C@H](O)Cc1c[nH]c(c1)[N+]([O-])=O	InChI=1S/C19H28N2O3/c1-14(2)7-5-8-15(3)9-6-10-16(4)18(22)11-17-12-19(20-13-17)21(23)24/h7,9-10,12-13,18,20,22H,5-6,8,11H2,1-4H3/b15-9+,16-10+/t18-/m1/s1	COVDAEBDAVGGFK-CIBVNXTLSA-N	332.43720				pmid	21090803;	;formula	C19H28N2O3
chebi:92871				2,4-dimethyl-6-[(2,4,5-trifluorophenyl)methyl]-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone		C17H12F3N3OS	CC1=CC2=C(S1)C3=C(N2C)C(=O)N(N=C3)CC4=CC(=C(C=C4F)F)F	GJWYNASUVCPMCV-UHFFFAOYSA-N	363.359	InChI=1S/C17H12F3N3OS/c1-8-3-14-16(25-8)10-6-21-23(17(24)15(10)22(14)2)7-9-4-12(19)13(20)5-11(9)18/h3-6H,7H2,1-2H3				lincs	LSM-3104;	;formula	C17H12F3N3OS
chebi:64189				abacavir 5'-glucuronide		InChI=1S/C20H26N6O7/c21-20-24-16(23-9-2-3-9)11-17(25-20)26(7-22-11)10-4-1-8(5-10)6-32-19-14(29)12(27)13(28)15(33-19)18(30)31/h1,4,7-10,12-15,19,27-29H,2-3,5-6H2,(H,30,31)(H3,21,23,24,25)/t8-,10+,12+,13+,14-,15+,19-/m1/s1	361W	abacavir glucuronide	462.45640	C20H26N6O7	abacavir 5'-glucosiduronic acid	WGTDUQBKKUUVMK-OLMRCODSSA-N	abacavir glucosiduronic acid	Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)c2n1	{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methyl beta-D-glucopyranosiduronic acid		chebi:24302		pmid	11678376;	;formula	C20H26N6O7
chebi:57322				trans-tetradec-11-enoyl-CoA(4-)		(11E)-tetradecenoyl-CoA	InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b6-5+/t24-,28-,29-,30+,34-/m1/s1	WFGNMSCJASVFQK-XNKJMYHLSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(11E)-tetradec-11-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}	971.84200	CC\\C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C35H56N7O17P3S		chebi:77331		formula	C35H56N7O17P3S
chebi:120645				2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-[3-(1-imidazolyl)propylamino]-4-oxazolecarbonitrile		YZHDZFLNWPDUAT-UHFFFAOYSA-N	InChI=1S/C23H20ClN5O2/c24-19-6-2-17(3-7-19)15-30-20-8-4-18(5-9-20)22-28-21(14-25)23(31-22)27-10-1-12-29-13-11-26-16-29/h2-9,11,13,16,27H,1,10,12,15H2	433.891	C1=CC(=CC=C1COC2=CC=C(C=C2)C3=NC(=C(O3)NCCCN4C=CN=C4)C#N)Cl	C23H20ClN5O2				lincs	LSM-32087;	;formula	C23H20ClN5O2
chebi:68658				(+)-epi-alpha-bisabolol		[H][C@]1(CCC(C)=CC1)[C@@](C)(O)CCC=C(C)C	(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol	InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15-/m0/s1	C15H26O	222.36630	RGZSQWQPBWRIAQ-GJZGRUSLSA-N	(+)-epi-alpha-bisabolol				patent	WO2008105632;	;reaxys	3082343;	;formula	C15H26O;	;pmid	22867794
chebi:79971				N-Acetyl-D-fucosamine		XOCCAGJZGBCJME-IANFNVNHSA-N	2-Acetamido-2,6-dideoxy-D-galactose	C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O	InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/t3-,5-,6+,7-,8?/m1/s1	C8H15NO5	205.20840				kegg	C15480;	;formula	C8H15NO5
chebi:17392		chebi:14770	chebi:8018	chebi:68547	chebi:25927		peptidylproline (omega=0)		C6H8N2O2R2	Peptidylproline (omega=0)	peptidyl-proline (omega=0)	[*]NC(=O)[C@@H]1CCCN1C([*])=O				kegg	C03633;	;formula	C6H8N2O2R2
chebi:98871				(2R,3R,3aS,9bS)-1-(2-cyclopropyl-1-oxoethyl)-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester		InChI=1S/C24H26N2O5/c1-31-24(30)22-18(13-27)17-12-25-19(21(17)26(22)20(28)11-14-7-8-14)10-9-16(23(25)29)15-5-3-2-4-6-15/h2-6,9-10,14,17-18,21-22,27H,7-8,11-13H2,1H3/t17-,18-,21+,22-/m1/s1	C24H26N2O5	422.475	COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@H]2N1C(=O)CC5CC5)CO	GLQBIINCSVPTPJ-RPHTVSPISA-N		chebi:51569		lincs	LSM-10250;	;formula	C24H26N2O5
chebi:84175				2-methylhexadecanoate		AXPAUZGVNGEWJD-UHFFFAOYSA-M	269.44330	CCCCCCCCCCCCCCC(C)C([O-])=O	2-methylhexadecanoate	InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/p-1	C17H33O2	2-methylhexadecanoate(1-)		chebi:78124	chebi:83976	chebi:57560		pmid	15984864;	;formula	C17H33O2
chebi:88790				DG(14:0/22:4(7Z,10Z,13Z,16Z)/0:0)		DAG(14:0/22:4)	Diacylglycerol(36:4)	DG(14:0/22:4n6)	DAG(36:4)	Diglyceride	Diacylglycerol	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h11,13,16-17,19-20,22,24,37,40H,3-10,12,14-15,18,21,23,25-36H2,1-2H3/b13-11-,17-16-,20-19-,24-22-/t37-/m0/s1	DG(36:4)	Diacylglycerol(14:0/22:4n6)	DG(14:0/22:4w6)	DAG(14:0/22:4w6)	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate	DAG(14:0/22:4n6)	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	Diacylglycerol(14:0/22:4)	RJWUOCNQTGXKIH-QILILDRISA-N	616.956	Diacylglycerol(14:0/22:4w6)	C39H68O5	1-Myristoyl-2-adrenoyl-sn-glycerol	DG(14:0/22:4)		chebi:18035		hmdb	HMDB07031;	;pmid	20671299;	;formula	C39H68O5
chebi:104117				N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-[(1-methyl-5-tetrazolyl)thio]ethanamine		C19H21BrFN5O2S	482.371	InChI=1S/C19H21BrFN5O2S/c1-26-19(23-24-25-26)29-8-7-22-11-14-9-16(20)18(17(10-14)27-2)28-12-13-3-5-15(21)6-4-13/h3-6,9-10,22H,7-8,11-12H2,1-2H3	CN1C(=NN=N1)SCCNCC2=CC(=C(C(=C2)Br)OCC3=CC=C(C=C3)F)OC	SZWDKYLRWWCXMV-UHFFFAOYSA-N				lincs	LSM-15475;	;formula	C19H21BrFN5O2S
chebi:62940		chebi:47506		JH-02215		CCCCCCCCCCCCCCCC(=O)N(O)CCCCC(NC(=O)C1(C)COC(=N1)c1ccccc1O)C(=O)OC(C)CC(=O)NC1CCCCN(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O	InChI=1S/C59H87N5O10Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-25-40-53(67)63(71)41-30-28-38-50(61-57(70)59(6)44-72-54(62-59)48-36-26-27-39-51(48)65)56(69)73-45(2)43-52(66)60-49-37-29-31-42-64(55(49)68)74-75(58(3,4)5,46-32-21-19-22-33-46)47-34-23-20-24-35-47/h19-24,26-27,32-36,39,45,49-50,65,71H,7-18,25,28-31,37-38,40-44H2,1-6H3,(H,60,66)(H,61,70)	4-[(1-{[tert-butyl(diphenyl)silyl]oxy}-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl N(6)-hexadecanoyl-N(6)-hydroxy-N(2)-{[2-(2-hydroxyphenyl)-4-methyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}lysinate	WYBPZAANEVFNDD-UHFFFAOYSA-N	1054.43510	6-(HYDROXY-HEXADECANOYL-AMINO)-2-{[(4S)-2-(2-HYDROXY-PHENYL)-4,5-DIHYDRO-OXAZOLE-4-CARBONYL]-AMINO}-HEXANOIC ACID 2-[(3S)-1-(TERT-BUTYL-DIPHENYL-SILANYLOXY)-2-OXO-AZEPAN-3-YLCARBAMOYL]-(1S)-1-METHYL-ETHYL ESTER	C59H87N5O10Si		chebi:33308	chebi:24995	chebi:24650		pdbechem	JH0;	;pmid	15723809;	;formula	C59H87N5O10Si
chebi:113633				N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-thiophenesulfonamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=CS3)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	InChI=1S/C24H33N3O5S2/c1-16-12-27(17(2)15-28)24(29)19-6-4-7-20(25-34(30,31)22-8-5-11-33-22)23(19)32-21(16)14-26(3)13-18-9-10-18/h4-8,11,16-18,21,25,28H,9-10,12-15H2,1-3H3/t16-,17-,21+/m1/s1	C24H33N3O5S2	507.669	JSDMQXJTQZGOQF-LZJOCLMNSA-N		chebi:35358		lincs	LSM-25065;	;formula	C24H33N3O5S2
chebi:64140				(2R,3S)-EHNA(1+)		C14H24N5O	[H+].CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12	(2R,3S)-EHNA cation	IOSAAWHGJUZBOG-MNOVXSKESA-O	InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/p+1/t10-,11+/m1/s1	278.37330				formula	C14H24N5O
chebi:89131				PI(20:3(5Z,8Z,11Z)/18:1(11Z))		Phosphatidylinositol(20:3/18:1)	PI(20:3w9/18:1w7)	PIno(20:3n9/18:1n7)	1-(5Z,8Z,11Z-Eicosatrienoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PI(20:3n9/18:1n7)	Phosphatidylinositol(20:3w9/18:1w7)	Phosphatidylinositol(38:4)	PIno(20:3w9/18:1w7)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])(O)=O	PI(38:4)	PIno(20:3/18:1)	C47H83O13P	887.130	Phosphatidylinositol(20:3n9/18:1n7)	SZENBGMCILNJHW-VLFWAYHFSA-N	PI(20:3/18:1)	InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h14,16-17,19,22-23,27,29,39,42-47,50-54H,3-13,15,18,20-21,24-26,28,30-38H2,1-2H3,(H,55,56)/b16-14-,19-17-,23-22-,29-27-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	PIno(38:4)	1-Meadoyl-2-vaccenoyl-sn-glycero-3-phosphoinositol	[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09881;	;metacyc	Phosphatidylinositols;	;formula	C47H83O13P;	;pmid	20671299
chebi:69689				7-Methoxyisochamanetin		COc1cc2O[C@@H](CC(=O)c2c(O)c1Cc1ccccc1O)c1ccccc1	CTWWMDVPBXRLBM-IBGZPJMESA-N	InChI=1S/C23H20O5/c1-27-20-13-21-22(18(25)12-19(28-21)14-7-3-2-4-8-14)23(26)16(20)11-15-9-5-6-10-17(15)24/h2-10,13,19,24,26H,11-12H2,1H3/t19-/m0/s1	C23H20O5	376.40190				pmid	21973101;	;formula	C23H20O5
chebi:82945				N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(2-)		N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]5CO)[C@H](O)[C@H]4O[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]3NC(C)=O)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O	beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuNAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(2-)	C60H95N5O44R2		chebi:79346		pmid	7980468;	;formula	C60H95N5O44R2
chebi:90183				kermesic acid		C16H10O8	CXORMDKZEUMQHX-UHFFFAOYSA-N	C=1C(=C2C(C3=C(C=C(O)C(C(O)=O)=C3C)C(C2=C(O)C1O)=O)=O)O	C.I. 75460	3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid	1-Methyl-2-carboxy-3,5,6,8-tetrahydroxyanthraquinone	C.I. Natural Red 3	natural red 3	InChI=1S/C16H10O8/c1-4-9-5(2-6(17)10(4)16(23)24)13(20)12-11(15(9)22)7(18)3-8(19)14(12)21/h2-3,17-19,21H,1H3,(H,23,24)	330.246	kermes		chebi:37496	chebi:25384		cas	18499-92-8;	;reaxys	2776900;	;formula	C16H10O8;	;pmid	26515013
chebi:123936				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide		594.765	C29H46N4O7S	PQVSIMSGGSSCRI-MEFYPOPPSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C	InChI=1S/C29H46N4O7S/c1-19-16-33(20(2)18-34)29(35)25-15-24(31(6)7)12-13-26(25)39-21(3)11-9-10-14-38-27(19)17-32(8)41(36,37)28-22(4)30-40-23(28)5/h12-13,15,19-21,27,34H,9-11,14,16-18H2,1-8H3/t19-,20-,21+,27+/m1/s1		chebi:24995		lincs	LSM-35378;	;formula	C29H46N4O7S
chebi:65106				1-monolysocardiolipin		481.218	C12H19O16P2R3	O([C@@H](COP(OCC(COP(OC[C@H](OC(*)=O)COC(*)=O)(O)=O)O)(O)=O)CO)C(*)=O		chebi:17517		pmid	19416660;	;formula	C12H19O16P2R3
chebi:82219				S-propyl dipropylcarbamothioate		C10H21NOS	CCCSC(=O)N(CCC)CCC	InChI=1S/C10H21NOS/c1-4-7-11(8-5-2)10(12)13-9-6-3/h4-9H2,1-3H3	Vernolate	203.34500	OKUGPJPKMAEJOE-UHFFFAOYSA-N		chebi:32876		cas	1929-77-7;	;kegg	C19097;	;formula	C10H21NOS
chebi:127169				LSM-38730		415.484	LYYREMJMDQKNES-YCEFEEMOSA-N	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-19-18(28-4)9-8-16(30-19)10-11-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16-,18-,19-/m1/s1	C[C@@H]1C(=O)N(C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	C22H29N3O5		chebi:24995		lincs	LSM-38730;	;formula	C22H29N3O5
chebi:9932				Vancomycin hydrochloride		Vancomycin hydrochloride	C66H75Cl2N9O24.HCl				cas	1404-93-9;	;kegg	D00926;	;formula	C66H75Cl2N9O24.HCl
chebi:132346				neotriptophenolide		O1CC=2[C@]3([C@](CCC2C1=O)(C=4C(CC3)=C(OC)C(=CC4O)C(C)C)C)[H]	InChI=1S/C21H26O4/c1-11(2)14-9-17(22)18-13(19(14)24-4)5-6-16-15-10-25-20(23)12(15)7-8-21(16,18)3/h9,11,16,22H,5-8,10H2,1-4H3/t16-,21-/m0/s1	YQHBJMHUMJXFDN-KKSFZXQISA-N	(3bR,9bS)-9-hydroxy-6-methoxy-9b-methyl-7-(propan-2-yl)-3b,4,5,9b,10,11-hexahydrophenanthro[1,2-c]furan-1(3H)-one	C21H26O4	342.430		chebi:37581	chebi:35618		cas	81827-74-9;	;reaxys	7391194;	;knapsack	C00037548;	;formula	C21H26O4;	;pmid	7102323
chebi:129841				3-cyclohexyl-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	InChI=1S/C27H43N5O5/c1-17(2)28-26(35)29-21-11-12-23-22(13-21)25(34)32(19(4)16-33)14-18(3)24(37-23)15-31(5)27(36)30-20-9-7-6-8-10-20/h11-13,17-20,24,33H,6-10,14-16H2,1-5H3,(H,30,36)(H2,28,29,35)/t18-,19+,24-/m0/s1	C27H43N5O5	517.662	ZJSYKXMVEOUFIY-GLDPYIMESA-N		chebi:35618		lincs	LSM-41392;	;formula	C27H43N5O5
chebi:103807				4,4,4-trifluoro-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		573.689	C29H46F3N3O5	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H](CCCCO1)C)[C@H](C)CO)C	InChI=1S/C29H46F3N3O5/c1-6-14-34(5)18-26-20(2)17-35(21(3)19-36)28(38)24-16-23(33-27(37)12-13-29(30,31)32)10-11-25(24)40-22(4)9-7-8-15-39-26/h10-11,16,20-22,26,36H,6-9,12-15,17-19H2,1-5H3,(H,33,37)/t20-,21+,22-,26+/m0/s1	ZWQRBFIYGZIGKO-IMIIHFCZSA-N		chebi:24995		lincs	LSM-15151;	;formula	C29H46F3N3O5
chebi:91545				3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c][2]benzopyran-6-one		328.272	YWJXCIXBAKGUKZ-UHFFFAOYSA-N	COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)O	InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3	C14H16O9		chebi:27115		lincs	LSM-1334;	;formula	C14H16O9
chebi:4511				dicloxacillin		(2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1	470.32600	Dicloxacillin	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C(O)=O	dicloxacilina	6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylic acid	C19H17Cl2N3O5S	dicloxacillinum	dicloxacilline	YFAGHNZHGGCZAX-JKIFEVAISA-N		chebi:23697	chebi:17334		wikipedia	Dicloxacillin;	;beilstein	1233662;	;lincs	LSM-5234;	;kegg	D02348	C06950;	;formula	C19H17Cl2N3O5S;	;patent	GB978299	US3239507;	;cas	3116-76-5;	;drugbank	DB00485;	;reaxys	1233662;	;pmid	26962156
chebi:130537				cyclobutyl-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone		377.480	C1CC(C1)C(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4=CN=CC=C4)CO)C5=CC=CC=C5	RIIURIOLGIGWDJ-LEWJYISDSA-N	InChI=1S/C23H27N3O2/c27-14-20-21(18-7-2-1-3-8-18)23(26(20)13-17-6-5-11-24-12-17)15-25(16-23)22(28)19-9-4-10-19/h1-3,5-8,11-12,19-21,27H,4,9-10,13-16H2/t20-,21+/m0/s1	C23H27N3O2				lincs	LSM-42086;	;formula	C23H27N3O2
chebi:112436				5-bromo-2-furancarboxylic acid [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] ester		C16H14BrNO4	364.191	NXBJIYZVKAMOMC-UHFFFAOYSA-N	C1CC2=CC=CC=C2N(C1)C(=O)COC(=O)C3=CC=C(O3)Br	InChI=1S/C16H14BrNO4/c17-14-8-7-13(22-14)16(20)21-10-15(19)18-9-3-5-11-4-1-2-6-12(11)18/h1-2,4,6-8H,3,5,9-10H2				lincs	LSM-23848;	;formula	C16H14BrNO4
chebi:109328				1-(4-methoxyphenyl)-N-(1,3,4-thiadiazol-2-yl)-1-cyclopentanecarboxamide		COC1=CC=C(C=C1)C2(CCCC2)C(=O)NC3=NN=CS3	WKXOWZIRSJGNSU-UHFFFAOYSA-N	InChI=1S/C15H17N3O2S/c1-20-12-6-4-11(5-7-12)15(8-2-3-9-15)13(19)17-14-18-16-10-21-14/h4-7,10H,2-3,8-9H2,1H3,(H,17,18,19)	303.381	C15H17N3O2S		chebi:22160		lincs	LSM-20726;	;formula	C15H17N3O2S
chebi:102921				N-[(2S,4aS,12aR)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide		BYJFOJVMGKORHN-SSPYTLHUSA-N	InChI=1S/C27H32FN3O5/c1-3-5-25(32)30-19-8-11-23-21(13-19)27(34)31(2)22-10-9-20(36-24(22)16-35-23)14-26(33)29-15-17-6-4-7-18(28)12-17/h4,6-8,11-13,20,22,24H,3,5,9-10,14-16H2,1-2H3,(H,29,33)(H,30,32)/t20-,22-,24-/m0/s1	497.560	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@H](CC[C@H](O3)CC(=O)NCC4=CC(=CC=C4)F)N(C2=O)C	C27H32FN3O5				lincs	LSM-14267;	;formula	C27H32FN3O5
chebi:30118				tetrachloroplatinate(2-)		336.88880	SVZRVTAEYVVVPM-UHFFFAOYSA-J	tetrachloridoplatinate(2-)	tetrachloridoplatinate(II)	Cl4Pt	Cl[Pt--](Cl)(Cl)Cl	tetrachloroplatinate(2-)	[PtCl4](2-)	InChI=1S/4ClH.Pt/h4*1H;/q;;;;+2/p-4				gmelin	49697;	;molbase	24;	;formula	Cl4Pt
chebi:57509				L-dopachromate		C9H6NO4	InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p-1/t6-/m0/s1	VJNCICVKUHKIIV-LURJTMIESA-M	L-dopachrome	[H][C@]1(CC2=CC(=O)C(=O)C=C2N1)C([O-])=O	192.14820	(2S)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylate		chebi:33558		formula	C9H6NO4
chebi:71998				alpha-NeupNAc-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S		Neu5Acalpha2-6Galbeta1-4(6OSO3)GlcNAcbeta	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose	PKSDBRRDHFCYJN-LURNZOHQSA-N	alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-6O-sulfo-beta-D-glucosamine	Neu5Aca2-6Galb1-4(6S)GlcNAcb	754.66600	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	InChI=1S/C25H42N2O22S/c1-7(29)26-13-9(31)3-25(24(39)40,49-21(13)15(33)10(32)4-28)44-5-11-16(34)18(36)19(37)23(47-11)48-20-12(6-45-50(41,42)43)46-22(38)14(17(20)35)27-8(2)30/h9-23,28,31-38H,3-6H2,1-2H3,(H,26,29)(H,27,30)(H,39,40)(H,41,42,43)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1	C25H42N2O22S	N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-6O-sulfo-beta-D-glucosamine	alpha-NeuNAc-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc6S		chebi:37909		pmid	19443021	25568069;	;formula	C25H42N2O22S
chebi:70256				4'-O-methylepigallocatechin-3-O-gallate		InChI=1S/C23H20O11/c1-32-22-16(28)2-9(3-17(22)29)21-19(8-12-13(25)6-11(24)7-18(12)33-21)34-23(31)10-4-14(26)20(30)15(27)5-10/h2-7,19,21,24-30H,8H2,1H3/t19-,21-/m1/s1	C23H20O11	472.39830	COc1c(O)cc(cc1O)[C@H]1Oc2cc(O)cc(O)c2C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1	NPUWDJQZPQKPAA-TZIWHRDSSA-N	[(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate				pmid	21080642;	;formula	C23H20O11
chebi:43527				(4R)-3-[(2S,3S)-2-hydroxy-3-\{[(3-hydroxy-2-methylphenyl)carbonyl]amino\}-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide		C32H37N3O5S	InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1	(4R)-3-[(2S,3S)-2-hydroxy-3-{[(3-hydroxy-2-methylphenyl)carbonyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide	(R)-N-(2-METHYLBENZYL)-3-[(2S,3S)-2-HYDROXY-3-(3-HYDROXY-2-METHYLBENZOYL)AMINO-4-PHENYLBUTANOYL]-5,5-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXAMIDE	CUFQBQOBLVLKRF-RZDMPUFOSA-N	[H]Oc1c([H])c([H])c([H])c(C(=O)N([H])[C@@]([H])(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])[C@]([H])(O[H])C(=O)N2C([H])([H])SC(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C(=O)N([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2C([H])([H])[H])c1C([H])([H])[H]	575.71940		chebi:48881		pdbechem	JE2;	;formula	C32H37N3O5S
chebi:109217				3-methoxycinnoline		C9H8N2O	InChI=1S/C9H8N2O/c1-12-9-6-7-4-2-3-5-8(7)10-11-9/h2-6H,1H3	XZPZVFAARDDFLG-UHFFFAOYSA-N	160.173	COC1=CC2=CC=CC=C2N=N1				lincs	LSM-20614;	;formula	C9H8N2O
chebi:62241				UDP-N-acetyl-beta-L-fucosamine(2-)		589.33840	UDP-N-acetyl-beta-L-fucosamine	uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-L-galactopyranosyl) diphosphate]	C17H25N3O16P2	C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H](NC(C)=O)[C@H](O)[C@@H]1O	UDP-2-acetamido-2,6-dideoxy-L-galactose(2-)	INJACODUUNZJCO-NAGKVERXSA-L	InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1				pmid	15778500;	;formula	C17H25N3O16P2
chebi:62321				L-lyxopyranose		L-lyxose	SRBFZHDQGSBBOR-AEQNFAKKSA-N	O[C@H]1COC(O)[C@H](O)[C@@H]1O	InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m0/s1	L-lyxopyranose	150.12990	C5H10O5		chebi:62320		cas	1949-78-6;	;kegg	C01508;	;pmid	13861292	977547	16674055	3829042	17880933	20809285	6091879	1650346	18495098	4339262	8384447	7961955	1177062	1259941;	;formula	C5H10O5;	;reaxys	2324001
chebi:65186				beta-D-Galp6S-(1->4)-beta-D-Glcp		(6S)Galb1-4Glcb	OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O	[6OSO3]Galbeta1-4Glcbeta	InChI=1S/C12H22O14S/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1	beta-D-Gal6S-(1->4)-beta-D-Glc	4-O-(6-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranose	422.36000	6-O-sulfo-beta-D-galactosyl-(1->4)-beta-D-glucose	C12H22O14S	6-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	(6S)Galbeta1-4Glcbeta	NEVLAHFUHIDOLO-DCSYEGIMSA-N		chebi:37909		pmid	19443021	25568069;	;formula	C12H22O14S
chebi:66854				phosphatidylcholine 34:5		752.01262	phosphatidylcholine(34:5)	GPCho(34:5)	PC 34:5	PC(34:5)	C42H74NO8P		chebi:57643		formula	C42H74NO8P
chebi:99642				N-[(2S,4aR,12aR)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-thiophenecarboxamide		InChI=1S/C29H31N3O6S/c1-32-23-10-9-21(15-27(33)30-16-18-5-3-6-20(13-18)36-2)38-25(23)17-37-24-11-8-19(14-22(24)29(32)35)31-28(34)26-7-4-12-39-26/h3-8,11-14,21,23,25H,9-10,15-17H2,1-2H3,(H,30,33)(H,31,34)/t21-,23+,25-/m0/s1	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CS4)CC(=O)NCC5=CC(=CC=C5)OC	549.640	DZYZVJKKUJSUJU-PWWKTKHKSA-N	C29H31N3O6S				lincs	LSM-11021;	;formula	C29H31N3O6S
chebi:12876				trans-4-coumarate		Oc1ccc(cc1)\\C=C\\C([O-])=O	(2E)-3-(4-hydroxyphenyl)prop-2-enoate	(2E)-3-(4-hydroxyphenyl)acrylate	trans-p-coumarate	NGSWKAQJJWESNS-ZZXKWVIFSA-M	InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3+	163.15008	C9H7O3	trans-4-coumarate		chebi:32373		beilstein	5513651;	;gmelin	2148756;	;reaxys	5513651;	;formula	C9H7O3;	;metacyc	COUMARATE
chebi:67566				minabeolide 1		InChI=1S/C28H38O3/c1-16-14-25(31-26(30)17(16)2)18(3)22-8-9-23-21-7-6-19-15-20(29)10-12-27(19,4)24(21)11-13-28(22,23)5/h10,12,15,18,21-25H,6-9,11,13-14H2,1-5H3/t18-,21-,22+,23-,24-,25+,27-,28+/m0/s1	422.59950	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H]1CC(C)=C(C)C(=O)O1	C28H38O3	(22R)-22,26-epoxyergosta-1,4,24-triene-3,26-dione	XNASBJNLSIWJAM-CCSWOSDBSA-N	minabeolide-1	3-oxo-witha-1,4,24-trienolide		chebi:18946	chebi:77166	chebi:74716		reaxys	21534300;	;formula	C28H38O3;	;pmid	21425785
chebi:94919				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		594.701	ACSVFUACEODJDN-NPPPIGHJSA-N	InChI=1S/C35H38N4O5/c1-24-20-39(25(2)23-40)35(42)30-10-7-11-31(37-34(41)27-16-18-36-19-17-27)33(30)44-32(24)22-38(3)21-26-12-14-29(15-13-26)43-28-8-5-4-6-9-28/h4-19,24-25,32,40H,20-23H2,1-3H3,(H,37,41)/t24-,25+,32+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	C35H38N4O5		chebi:35618		lincs	LSM-6138;	;formula	C35H38N4O5
chebi:84387				(1s,4s)-prephenic acid		C10H10O6	(1s,4s)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid	cis-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid	FPWMCUPFBRFMLH-XGAOUMNUSA-N	cis-1-Carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoic acid	O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O	InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10+	226.18280	Prephenic acid, cis	cis-prephenic acid		chebi:16666		wikipedia	Prephenic_acid;	;kegg	C00254;	;formula	C10H10O6;	;cas	87664-40-2	126-49-8;	;reaxys	2698271;	;metacyc	PREPHENATE
chebi:53285				poly(vinyl benzoate)		poly[1-(benzoyloxy)ethylene]	polyvinylbenzoate	PVB	(C9H8O2)n	polyvinyl benzoate				beilstein	10647784	10647787	10647789	10647785	10647788	10647790	10647786	10647783;	;formula	(C9H8O2)n
chebi:123102				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C25H29N3O5	C1CC1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5	451.516	InChI=1S/C25H29N3O5/c29-14-22-25-20(11-18(32-22)12-23(30)27-13-16-1-2-16)19-10-17(3-4-21(19)33-25)28-24(31)9-15-5-7-26-8-6-15/h3-8,10,16,18,20,22,25,29H,1-2,9,11-14H2,(H,27,30)(H,28,31)/t18-,20+,22+,25-/m0/s1	VGFNAMSCNMBZFO-PMTIONAUSA-N				lincs	LSM-34545;	;formula	C25H29N3O5
chebi:89132				PC(20:2(11Z,14Z)/P-16:0)		PC(20:2w6/16:0)	PC aa C36:2	C44H84NO7P	GPCho(20:2w6/16:0)	InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)50-41-43(42-52-53(47,48)51-40-38-45(3,4)5)49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,36,39,43H,6-13,15,17-19,21,23-35,37-38,40-42H2,1-5H3/b16-14-,22-20-,39-36-	PC(20:2/16:0)	Lecithin	PC(20:2n6/16:0)	Phosphatidylcholine(20:2w6/16:0)	C(C(COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)O/C=C\\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	PC(36:2)	Phosphatidylcholine(20:2/16:0)	KXKCEQLFMBHBOP-FOWUIZIDSA-N	GPCho(20:2n6/16:0)	Phosphatidylcholine(36:2)	GPCho(20:2/16:0)	770.116	GPCho(36:2)	1-Eicosadienoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine	Phosphatidylcholine(20:2n6/16:0)	[2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08357;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H84NO7P;	;pmid	24023812
chebi:32916				naphthalene-1,3,6-trisulfonic acid		368.36312	InChI=1S/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)	ZPBSAMLXSQCSOX-UHFFFAOYSA-N	naphthalene-1,3,6-trisulphonic acid	naphthalene-1,3,6-trisulfonic acid	OS(=O)(=O)c1ccc2c(cc(cc2c1)S(O)(=O)=O)S(O)(=O)=O	1,3,6-naphthalenetrisulfonic acid	C10H8O9S3		chebi:36336		beilstein	2710027;	;cas	86-66-8;	;formula	C10H8O9S3
chebi:59663				colistin A sodium methanesulfonate		pentasodium {[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-{[(6R)-6-methyloctanoyl]amino}-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate	[Na+].[Na+].[Na+].[Na+].[Na+].CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O	colistin A sulfomethate sodium	C58H105N16Na5O28S5	InChI=1S/C58H110N16O28S5.5Na/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96;;;;;/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102);;;;;/q;5*+1/p-5/t35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+;;;;;/m1...../s1	polymyxin E1 sodium methanesulfonate	polymyxin E1 sulfomethate sodium	1749.81900	IQWHCHZFYPIVRV-VLLYEMIKSA-I		chebi:25903	chebi:59062		pmid	16931410;	;formula	C58H105N16Na5O28S5
chebi:85214				9-decenoyl-CoA		9-decenoyl-coenzyme A	C31H52N7O17P3S	919.76800	3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(dec-9-enoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCC=C	InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h4,18-20,24-26,30,41-42H,1,5-17H2,2-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26+,30-/m1/s1	BDHWPVPKCWWQPF-HSJNEKGZSA-N		chebi:61907	chebi:51006		formula	C31H52N7O17P3S
chebi:133595				isoeugenol sulfate(1-)		C10H11O5S	HRHBRUPGUDLQIF-UHFFFAOYSA-M	[O-]S(OC=1C=CC(=CC1OC)C=CC)(=O)=O	InChI=1S/C10H12O5S/c1-3-4-8-5-6-9(10(7-8)14-2)15-16(11,12)13/h3-7H,1-2H3,(H,11,12,13)/p-1	2-methoxy-4-(prop-1-en-1-yl)phenyl sulfate	243.258		chebi:58958		formula	C10H11O5S
chebi:118353				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-3-methoxybenzenesulfonamide		502.585	MKOAEKBYEUHALQ-XVWGUNQUSA-N	COC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCN3C=C(N=N3)C4=CC=CC=C4OC	InChI=1S/C24H30N4O6S/c1-32-18-6-5-7-19(14-18)35(30,31)26-21-11-10-17(34-24(21)16-29)12-13-28-15-22(25-27-28)20-8-3-4-9-23(20)33-2/h3-9,14-15,17,21,24,26,29H,10-13,16H2,1-2H3/t17-,21+,24+/m0/s1	C24H30N4O6S				lincs	LSM-29802;	;formula	C24H30N4O6S
chebi:71052				hexadecasphing-4-enine		271.43870	(2S,3R,4E)-2-aminohexadec-4-ene-1,3-diol	C16H33NO2	BTUSGZZCQZACPT-YYZTVXDQSA-N	C16 sphingosine	hexadecasphingosine	CCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO	Sphingosine d16:1	InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h12-13,15-16,18-19H,2-11,14,17H2,1H3/b13-12+/t15-,16+/m0/s1		chebi:22501		reaxys	6056281;	;formula	C16H33NO2;	;lipid_maps_instance	LMSP01040008
chebi:8224				pinoquercetin		DTFXGVGIKNSCQQ-UHFFFAOYSA-N	Cc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O	C16H12O7	InChI=1S/C16H12O7/c1-6-9(18)5-11-12(13(6)20)14(21)15(22)16(23-11)7-2-3-8(17)10(19)4-7/h2-5,17-20,22H,1H3	2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methyl-4H-chromen-4-one	6-C-Methylquercetin	316.26230		chebi:52267		kegg	C10120;	;formula	C16H12O7;	;lipid_maps_instance	LMPK12112292;	;cas	491-49-6;	;reaxys	324756;	;knapsack	C00004895
chebi:29042		chebi:12970	chebi:21004	chebi:42623	chebi:12320	chebi:10246		alpha-D-glucose 1-phosphate		alpha-D-Glucose-1-phosphate	ALPHA-D-GLUCOSE-1-PHOSPHATE	Cori ester	alpha-D-glucopyranose 1-(dihydrogen phosphate)	D-Glucose 1-phosphate	1-O-phosphono-alpha-D-glucopyranose	HXXFSFRBOHSIMQ-VFUOTHLCSA-N	InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1	alpha-D-Glucose 1-phosphate	D-Glucose alpha-1-phosphate	OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	260.13578	C6H13O9P	alpha-D-glucopyranosyl phosphate		chebi:16077		wikipedia	Glucose-1-phosphate;	;pdbechem	G1P;	;kegg	C00103;	;formula	C6H13O9P	260.13578;	;beilstein	87853;	;metacyc	GLC-1-P;	;knapsack	C00007482;	;reaxys	87853;	;cas	59-56-3;	;hmdb	HMDB01586;	;drugbank	DB02843;	;pmid	8948464	12596851
chebi:117102				N-(2-oxolanylmethyl)-2-(1-piperidinyl)-1,3-benzothiazole-6-carboxamide		InChI=1S/C18H23N3O2S/c22-17(19-12-14-5-4-10-23-14)13-6-7-15-16(11-13)24-18(20-15)21-8-2-1-3-9-21/h6-7,11,14H,1-5,8-10,12H2,(H,19,22)	C1CCN(CC1)C2=NC3=C(S2)C=C(C=C3)C(=O)NCC4CCCO4	C18H23N3O2S	BTUSBBIRPZNFDX-UHFFFAOYSA-N	345.461				lincs	LSM-28549;	;formula	C18H23N3O2S
chebi:95537				N-[[(2R,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		InChI=1S/C29H37N3O7S/c1-20-17-32(21(2)19-33)28(34)25-15-22(11-14-29(35)12-5-6-13-29)16-30-27(25)39-26(20)18-31(3)40(36,37)24-9-7-23(38-4)8-10-24/h7-10,15-16,20-21,26,33,35H,5-6,12-13,17-19H2,1-4H3/t20-,21-,26-/m0/s1	571.687	C29H37N3O7S	BLVPPUGYXWKWFY-WOVHNISZSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO		chebi:35358		lincs	LSM-6916;	;formula	C29H37N3O7S
chebi:89611				N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine		DJFUZUUKZXAXBZ-UHFFFAOYSA-N	262.352	C9H14N2O3S2	2-acetamido-3-{[(prop-2-en-1-yl)carbamothioyl]sulfanyl}propanoic acid	N-Acetyl-S-(allylcarbamothioyl)cysteine	CC(=O)NC(CSC(=S)NCC=C)C(=O)O	InChI=1S/C9H14N2O3S2/c1-3-4-10-9(15)16-5-7(8(13)14)11-6(2)12/h3,7H,1,4-5H2,2H3,(H,10,15)(H,11,12)(H,13,14)	2-acetamido-3-(prop-2-enylcarbamothioylsulfanyl)propanoic acid		chebi:51569		hmdb	HMDB60011;	;pmid	8000299;	;formula	C9H14N2O3S2
chebi:106852				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		UGHRLCJQQBYBPV-SBZFUYPRSA-N	InChI=1S/C28H40N4O5/c1-19-17-32(20(2)18-33)28(35)24-15-23(31-27(34)22-10-12-30-13-11-22)8-9-25(24)37-21(3)7-5-6-14-36-26(19)16-29-4/h8-13,15,19-21,26,29,33H,5-7,14,16-18H2,1-4H3,(H,31,34)/t19-,20+,21-,26-/m1/s1	C28H40N4O5	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CNC	512.642		chebi:24995		lincs	LSM-18207;	;formula	C28H40N4O5
chebi:67639				(+)-(7R,7'R,7''R,7'''S,8S,8'S,8''S,8'''S)-4'',4'''-dihydroxy-3,3',3'',3''',5,5'-hexamethoxy-7,9':7',9-diepoxy-4,8'':4',8'''-bisoxy-8,8'-dineolignan-7'',7''',9'',9'''-tetraol		InChI=1S/C42H50O16/c1-49-29-12-21(10-11-27(29)45)36(47)34(17-43)57-41-30(50-2)13-22(14-31(41)51-3)38-25-19-56-39(26(25)20-55-38)23-15-32(52-4)42(33(16-23)53-5)58-35(18-44)37(48)24-8-7-9-28(46)40(24)54-6/h7-16,25-26,34-39,43-48H,17-20H2,1-6H3/t25-,26-,34+,35+,36+,37-,38+,39+/m1/s1	C42H50O16	810.83680	COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@H](O)c2cccc(O)c2OC)c(OC)c1	(1S,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1R,2S)-1,3-dihydroxy-1-(3-hydroxy-2-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol	NQKMDFWGODIBLN-PJYBPCBOSA-N		chebi:15734	chebi:35681	chebi:51681		pmid	21469695;	;formula	C42H50O16
chebi:64825				2,5-dimethylbenzoic acid		Isoxylic acid	Cc1ccc(C)c(c1)C(O)=O	2-carboxy-1,4-dimethylbenzene	C9H10O2	XZRHNAFEYMSXRG-UHFFFAOYSA-N	2,5-dimethylbenzoic acid	150.17450	InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)	2,5-dimethylbenzenecarboxylic acid		chebi:64810		cas	610-72-0;	;reaxys	971588;	;formula	C9H10O2
chebi:16879		chebi:23709	chebi:4523	chebi:14141		diethyl 2-methyl-3-oxosuccinate		Ethyl alpha-ethoxalylpropionate	CCOC(=O)C(C)C(=O)C(=O)OCC	202.20446	diethyl 2-methyl-3-oxobutanedioate	Diethyl 2-methyloxosuccinate	InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3	Diethyl oxalpropionate	Diethyl methyloxobutanedioate	OQOCQBJWOCRPQY-UHFFFAOYSA-N	C9H14O5	Diethyl 2-methyl-3-oxosuccinate	Diethyl 3-methyl-2-oxosuccinate		chebi:51849	chebi:51848	chebi:36181	chebi:23990		cas	759-65-9;	;kegg	C04067;	;formula	C9H14O5
chebi:42434				(2R)-1-[4-(\{6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl\}amino)phenoxy]-3-(dimethylamino)propan-2-ol		415.43663	C21H23F2N5O2	ZVSBKYYVBCKDBO-OAHLLOKOSA-N	[H]O[C@@]([H])(C([H])([H])Oc1c([H])c([H])c(N([H])c2nc([H])nc(N([H])c3c(F)c([H])c([H])c([H])c3F)c2[H])c([H])c1[H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]	(2R)-1-[4-({6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol	InChI=1S/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/t15-/m1/s1				pdbechem	FCP;	;formula	C21H23F2N5O2
chebi:16531		chebi:12732	chebi:8804	chebi:22006		Renilla luciferin		407.46396	InChI=1S/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,27,30H,15-16H2	Oc1ccc(cc1)-c1cn2c(nc(Cc3ccccc3)c2=O)c(Cc2ccccc2)[nH]1	C26H21N3O2	renillluciferin	KAEGGIFPLJZUOZ-UHFFFAOYSA-N	2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(7H)-one	Renilla luciferin				beilstein	768360;	;kegg	C00982;	;metacyc	renillar luciferin;	;formula	C26H21N3O2
chebi:130143				[(2S,3S)-3-phenyl-6-(2-thiazolylmethyl)-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol		YPMHUUPJSIUGKO-WBVHZDCISA-N	C1C2(CN1CC3=NC=CS3)[C@H]([C@H](N2CCC(F)(F)F)CO)C4=CC=CC=C4	397.459	InChI=1S/C19H22F3N3OS/c20-19(21,22)6-8-25-15(11-26)17(14-4-2-1-3-5-14)18(25)12-24(13-18)10-16-23-7-9-27-16/h1-5,7,9,15,17,26H,6,8,10-13H2/t15-,17+/m1/s1	C19H22F3N3OS				lincs	LSM-41693;	;formula	C19H22F3N3OS
chebi:87599				3-cyano-2-butanone		InChI=1S/C5H7NO/c1-4(3-6)5(2)7/h4H,1-2H3	2-methyl-3-keto-butyronitrile	CC(C#N)C(C)=O	2-methyl-3-oxobutanenitrile	AMQCWPDDXYOEER-UHFFFAOYSA-N	97.11520	C5H7NO		chebi:51867	chebi:18379		reaxys	878249;	;formula	C5H7NO
chebi:125303				LSM-36774		PNFZCNWTHXNUSB-FQEVSTJZSA-N	C1CC(=O)N[C@@H](COC(=O)N(CC=C1)CC2=CC=C(C=C2)Cl)C3=CC=CC=C3	InChI=1S/C22H23ClN2O3/c23-19-12-10-17(11-13-19)15-25-14-6-2-5-9-21(26)24-20(16-28-22(25)27)18-7-3-1-4-8-18/h1-4,6-8,10-13,20H,5,9,14-16H2,(H,24,26)/t20-/m0/s1	C22H23ClN2O3	398.883		chebi:24995		lincs	LSM-36774;	;formula	C22H23ClN2O3
chebi:101017				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]-2-pyridinecarboxamide		C1C[C@@H]([C@H](O[C@@H]1CC(=O)N2CCOCC2)CO)NC(=O)C3=CC=CC=N3	QWCXAENNPFGWBU-OFQRWUPVSA-N	C18H25N3O5	InChI=1S/C18H25N3O5/c22-12-16-14(20-18(24)15-3-1-2-6-19-15)5-4-13(26-16)11-17(23)21-7-9-25-10-8-21/h1-3,6,13-14,16,22H,4-5,7-12H2,(H,20,24)/t13-,14-,16+/m0/s1	363.409				lincs	LSM-12390;	;formula	C18H25N3O5
chebi:35807		chebi:34874	chebi:21778		N-nitrosodimethylamine		1,1-Dimethyl-2-oxohydrazine	InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3	N,N-Dimethylnitrosamine	Dimethylnitrosoamine	DMN	N-methyl-N-nitrosomethanamine	C2H6N2O	UMFJAHHVKNCGLG-UHFFFAOYSA-N	N-Nitrosodimethylamine	Dimethylnitrosamine	CN(C)N=O	74.08192		chebi:35803		cas	62-75-9;	;kegg	C14704;	;formula	74.08192	C2H6N2O
chebi:105470				N-(2-hydroxy-5-methylphenyl)-1,3-dioxo-2-propyl-5-isoindolecarboxamide		CCCN1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)NC3=C(C=CC(=C3)C)O	338.358	InChI=1S/C19H18N2O4/c1-3-8-21-18(24)13-6-5-12(10-14(13)19(21)25)17(23)20-15-9-11(2)4-7-16(15)22/h4-7,9-10,22H,3,8H2,1-2H3,(H,20,23)	XZBLDKMHENSBIN-UHFFFAOYSA-N	C19H18N2O4				lincs	LSM-16833;	;formula	C19H18N2O4
chebi:79117				icos#10		9-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-nonanoic acid	LAOIIVMDNNIKFB-IAPYZZODSA-N	9-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}nonanoic acid	C24H33NO7	447.52130	InChI=1S/C24H33NO7/c1-16-21(32-23(29)18-15-25-19-11-8-7-10-17(18)19)14-20(26)24(31-16)30-13-9-5-3-2-4-6-12-22(27)28/h7-8,10-11,15-16,20-21,24-26H,2-6,9,12-14H2,1H3,(H,27,28)/t16-,20+,21+,24+/m0/s1	C[C@@H]1O[C@@H](OCCCCCCCCC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12		chebi:79024	chebi:25384		smid	icos%2310%0D;	;cas	1355681-35-4;	;pmid	22239548;	;formula	C24H33NO7;	;reaxys	22233461
chebi:85666				N-arachidonoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine		BDNHSOIDIOSPIQ-ZRVIQYDLSA-N	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCNC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)44-37-38-51-53(48,49)52-40-41(45)39-50-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,41,45H,3-10,12,14-16,20,24-26,28,30-40H2,1-2H3,(H,44,46)(H,48,49)/b13-11-,19-17-,21-18-,23-22-,29-27-/t41-/m1/s1	C43H76NO8P	(2R,14Z,17Z,20Z,23Z)-2,5-dihydroxy-5,10-dioxo-4,6-dioxa-9-aza-5lambda(5)-phosphanonacosa-14,17,20,23-tetraen-1-yl (9Z)-octadec-9-enoate	766.03920		chebi:85656		formula	C43H76NO8P
chebi:96272				(2S)-2-[(4R,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3OC)O[C@H]1CN(C)CC4=CN=CC=C4)[C@@H](C)CO	549.683	InChI=1S/C30H35N3O5S/c1-22-18-33(23(2)21-34)39(35,36)30-14-12-24(11-13-26-9-5-6-10-27(26)37-4)16-28(30)38-29(22)20-32(3)19-25-8-7-15-31-17-25/h5-10,12,14-17,22-23,29,34H,18-21H2,1-4H3/t22-,23+,29+/m1/s1	C30H35N3O5S	AWBBMFXXCINDIY-AFKLWXAFSA-N		chebi:51683		lincs	LSM-7651;	;formula	C30H35N3O5S
chebi:39704				5-amino-1,3,4-thiadiazole-2-sulfonamide		5-AMINO-1,3,4-THIADIAZOLE-2-SULFONAMIDE	180.21092	C2H4N4O2S2	5-amino-1,3,4-thiadiazole-2-sulfonamide		chebi:35358		pdbechem	1SA;	;formula	C2H4N4O2S2
chebi:96048				N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	HDWGWTYDTDHGLT-BVFVYWQFSA-N	InChI=1S/C28H38N2O7S/c1-19-16-30(20(2)18-31)38(33,34)27-9-8-23(22-6-5-7-24(14-22)35-4)15-25(27)37-26(19)17-29(3)28(32)21-10-12-36-13-11-21/h5-9,14-15,19-21,26,31H,10-13,16-18H2,1-4H3/t19-,20+,26-/m1/s1	C28H38N2O7S	546.678		chebi:51683		lincs	LSM-7427;	;formula	C28H38N2O7S
chebi:74345				1-(5-hydroxy-2-oxo-2,3-dihydroimidazol-4-yl)urea		1-(5-hydroxy-2-oxo-2,3-dihydro-1H-imidazol-4-yl)urea	MLVVTNIFHMERMU-UHFFFAOYSA-N	InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h9H,(H3,5,6,10)(H2,7,8,11)	C4H6N4O3	2-oxo-4-hydroxy-5-ureidoimidazoline	NC(=O)Nc1[nH]c(=O)[nH]c1O	158.11540	allantoin, enol-form				pmid	20826786;	;formula	C4H6N4O3
chebi:118509				2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid		CC(C)NC(=O)N[C@@H]1C=C[C@@H](O[C@H]1CO)CC(=O)O	272.298	C12H20N2O5	YHTHTGTWYCQHDQ-BBBLOLIVSA-N	InChI=1S/C12H20N2O5/c1-7(2)13-12(18)14-9-4-3-8(5-11(16)17)19-10(9)6-15/h3-4,7-10,15H,5-6H2,1-2H3,(H,16,17)(H2,13,14,18)/t8-,9-,10+/m1/s1				lincs	LSM-29958;	;formula	C12H20N2O5
chebi:126393				1-[(3R,9S,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C34H46ClN5O8S	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl	720.278	XQVZVPLVZQHPJK-VHKBYXBQSA-N	InChI=1S/C34H46ClN5O8S/c1-21-18-40(22(2)20-41)33(42)29-17-27(36-34(43)37-32-24(4)38-48-25(32)5)12-15-30(29)47-23(3)9-7-8-16-46-31(21)19-39(6)49(44,45)28-13-10-26(35)11-14-28/h10-15,17,21-23,31,41H,7-9,16,18-20H2,1-6H3,(H2,36,37,43)/t21-,22+,23-,31-/m1/s1		chebi:24995		lincs	LSM-37958;	;formula	C34H46ClN5O8S
chebi:130901				N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-3-phenyl-2-azetidinyl]methyl]cyclobutanecarboxamide		InChI=1S/C23H27N3O3/c27-15-20-22(17-5-2-1-3-6-17)19(14-25-23(29)18-7-4-8-18)26(20)21(28)13-16-9-11-24-12-10-16/h1-3,5-6,9-12,18-20,22,27H,4,7-8,13-15H2,(H,25,29)/t19-,20-,22+/m0/s1	C1CC(C1)C(=O)NC[C@H]2[C@H]([C@@H](N2C(=O)CC3=CC=NC=C3)CO)C4=CC=CC=C4	SVJDTLZTQFBDFC-JAXLGGSGSA-N	C23H27N3O3	393.480				lincs	LSM-42450;	;formula	C23H27N3O3
chebi:48329				5-(1-oxopropan-2-yl)isolongifol-5-ene		2-[(1S,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]propanal	C18H28O	260.41432	2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)propanal	UZEYTOTWRRZDNB-UAGUUWOPSA-N	CC(C=O)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1	InChI=1S/C18H28O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h11-13H,6-10H2,1-5H3/t12?,13-,18-/m0/s1				patent	WO2007030963;	;formula	C18H28O
chebi:34518				9alpha-Fluoro-11beta-hydroxy-6alpha-methylpregn-4-ene-3,20-dione		C22H31FO3	C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)CCC(=O)C=C12	RWGSFMGQJFCHTC-ORKYMPNQSA-N	362.479	9alpha-Fluoro-11beta-hydroxy-6alpha-methylpregn-4-ene-3,20-dione	InChI=1S/C22H31FO3/c1-12-9-18-16-6-5-15(13(2)24)20(16,3)11-19(26)22(18,23)21(4)8-7-14(25)10-17(12)21/h10,12,15-16,18-19,26H,5-9,11H2,1-4H3/t12-,15+,16-,18-,19-,20+,21-,22-/m0/s1				cas	378-38-1;	;kegg	C14630;	;formula	C22H31FO3
chebi:99948				(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		563.609	InChI=1S/C28H29F4N3O3S/c1-27(2,3)39(38)35-15-20-14-22(26(37)33-16-28(30,31)32)34-25(24(20)23(35)10-11-36)19-8-4-6-17(12-19)18-7-5-9-21(29)13-18/h4-9,12-14,23,36H,10-11,15-16H2,1-3H3,(H,33,37)/t23-,39-/m1/s1	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)F)C(=O)NCC(F)(F)F	WZDAFVZLMKVKDS-QFGCMMRWSA-N	C28H29F4N3O3S				lincs	LSM-11327;	;formula	C28H29F4N3O3S
chebi:63987				N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+)		InChI=1S/C19H21NO2/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14/h2-7,11-12,17,21-22H,1,8-10,13H2/p+1	Oc1cc2CC[NH+](CC=C)CC(c3ccccc3)c2cc1O	3-allyl-7,8-dihydroxy-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepinium	296.38350	C19H22NO2	SKF 77434 cation	SKF 77434(1+)	QBUVZVXIRYFENV-UHFFFAOYSA-O				formula	C19H22NO2
chebi:8893				rosinidin		3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-1-benzopyran-1-ium	COc1cc(O)c2cc(O)c([o+]c2c1)-c1ccc(O)c(OC)c1	C17H15O6	315.29690	GNONHFYAESLOCB-UHFFFAOYSA-O	InChI=1S/C17H14O6/c1-21-10-6-13(19)11-8-14(20)17(23-15(11)7-10)9-3-4-12(18)16(5-9)22-2/h3-8H,1-2H3,(H2-,18,19,20)/p+1		chebi:16366		wikipedia	Rosinidin;	;kegg	C08729;	;formula	C17H15O6;	;lipid_maps_instance	LMPK12010417;	;cas	4092-64-2;	;reaxys	1662539;	;knapsack	C00006615;	;pmid	19946465
chebi:122278				[(2R,3R,6R)-3-amino-6-[2-[4-(4-methoxyphenyl)-1-triazolyl]ethyl]-2-oxanyl]methanol		QGKSTFQSSSITBY-INMHGKMJSA-N	InChI=1S/C17H24N4O3/c1-23-13-4-2-12(3-5-13)16-10-21(20-19-16)9-8-14-6-7-15(18)17(11-22)24-14/h2-5,10,14-15,17,22H,6-9,11,18H2,1H3/t14-,15-,17+/m1/s1	C17H24N4O3	332.398	COC1=CC=C(C=C1)C2=CN(N=N2)CC[C@H]3CC[C@H]([C@@H](O3)CO)N				lincs	LSM-33721;	;formula	C17H24N4O3
chebi:46295				vardenafil		Levitra	C23H32N6O4S	2-{2-ethoxy-5-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl}-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one	2-{2-ETHOXY-5-[(4-ETHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-5-METHYL-7-PROPYLIMIDAZO[5,1-F][1,2,4]TRIAZIN-4(1H)-ONE	SECKRCOLJRRGGV-UHFFFAOYSA-N	488.60300	InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)	CCCc1nc(C)c2n1[nH]c(nc2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC)CC1		chebi:46918		wikipedia	Vardenafil;	;cas	224785-90-4;	;pdbechem	VDN;	;kegg	D08668;	;formula	C23H32N6O4S;	;beilstein	9967331;	;drugbank	DB00862;	;pmid	21235726	21552528	21209618	21771280	21427994	20925442	21496853	20859794	21950284	21943935	21290241	21883954	19959201	21548209	19949666;	;lincs	LSM-2292;	;reaxys	9967331
chebi:71840				phosphatidylethanolamine O-34:1 zwitterion		PE O-34:1	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	C39H78NO7P	phosphatidylethanolamine(O-34:1)	704.0129	PE(O-34:1)		chebi:68488		formula	C39H78NO7P
chebi:85380				8-methoxypyrene-1,3,6-trisulfonate		8-methoxypyrene-1,3,6-trisulfonate	8-methoxy-1,3,6-trisulfonatopyrene	CO[c:8]1[cH:7][c:6](c2[cH:5][cH:4]c3[c:3]([cH:2][c:1](c4[cH:10][cH:9]c1c2c34)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O	C17H9O10S3	CTERCLHSWSQHSD-UHFFFAOYSA-K	InChI=1S/C17H12O10S3/c1-27-12-6-13(28(18,19)20)9-4-5-11-15(30(24,25)26)7-14(29(21,22)23)10-3-2-8(12)16(9)17(10)11/h2-7H,1H3,(H,18,19,20)(H,21,22,23)(H,24,25,26)/p-3	8-methoxy-1,3,6-trisulfonatepyrene	469.44400	MTPS		chebi:22713		reaxys	6459271;	;formula	C17H9O10S3;	;pmid	25756188
chebi:117496				2-[(1R,3R,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C25H28FN3O5/c26-19-3-1-2-4-20(19)29-25(32)28-15-7-8-21-17(9-15)18-10-16(33-22(13-30)24(18)34-21)11-23(31)27-12-14-5-6-14/h1-4,7-9,14,16,18,22,24,30H,5-6,10-13H2,(H,27,31)(H2,28,29,32)/t16-,18-,22-,24+/m1/s1	C25H28FN3O5	HFXZOAOZNJYYEY-MJHBTERZSA-N	469.506	C1CC1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F				lincs	LSM-28945;	;formula	C25H28FN3O5
chebi:90930				aripiprazole lauroxil		RDC-3317	ALKS 9070	DDINXHAORAAYAD-UHFFFAOYSA-N	C=1(C=C2C(=CC1)CCC(N2COC(CCCCCCCCCCC)=O)=O)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl	RDC 3317	ALKS 9072	Aristada	[7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2-oxo-3,4-dihydroquinolin-1(2H)-yl]methyl dodecanoate	Dodecanoic acid, (7-(4-(4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydro-2-oxo-1(2H)-quinolinyl)methyl ester	C36H51Cl2N3O4	InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3	660.715		chebi:35618	chebi:87659	chebi:23697	chebi:77727		cas	1259305-29-7;	;kegg	D10364;	;pmid	26681901	26114240	26517202	26573020	25266547	25756003	26609204;	;formula	C36H51Cl2N3O4;	;reaxys	22857747
chebi:77543				ebselen		ebselen	PZ 51	2-phenyl-1,2-benzoselenazol-3-one	ebselenum	DYEFUKCXAQOFHX-UHFFFAOYSA-N	ebseleno	DR3305	C13H9NOSe	274.18000	2-phenyl-1,2-benzoselenazol-3(2H)-one	InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H	ebselene	O=c1n([se]c2ccccc12)-c1ccccc1				wikipedia	Ebselen;	;lincs	LSM-2644;	;formula	C13H9NOSe;	;cas	60940-34-3;	;pmid	24012716	24587987	16239596	23795780	24635113	24470283	23649643	14588151	16962325	24350274	17976864	22491720	22181350	7590103	17030476	21822642	24405262	23496767	24490132	24131109	24231787	19747949	23933410	23801580	9445321	23499840	11060699	23299882	2563645	24134695;	;reaxys	164926
chebi:100602				LSM-11976		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H](CC4=CC=CC=C4)N(C)C)C5=CC=CC=C5N2C)[C@H](C)CO	C37H46N4O4	UJZHWGMAKJZUOC-GRAPSOOXSA-N	InChI=1S/C37H46N4O4/c1-25-21-41(26(2)23-42)37(44)35-34(30-18-12-13-19-31(30)40(35)6)29-17-11-10-16-28(29)24-45-33(25)22-39(5)36(43)32(38(3)4)20-27-14-8-7-9-15-27/h7-19,25-26,32-33,42H,20-24H2,1-6H3/t25-,26-,32-,33-/m1/s1	610.787				lincs	LSM-11976;	;formula	C37H46N4O4
chebi:123472				1-(1,3-benzodioxol-5-yl)-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]urea		InChI=1S/C26H30N4O6/c31-16-24-21(28-26(33)27-18-6-9-22-23(14-18)35-17-34-22)8-7-20(36-24)15-25(32)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-9,14,20-21,24,31H,10-13,15-17H2,(H2,27,28,33)/t20-,21+,24-/m1/s1	C26H30N4O6	JSIXEHNVWQRETH-ZFGGDYGUSA-N	494.541	C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@H]3C=C[C@@H]([C@H](O3)CO)NC(=O)NC4=CC5=C(C=C4)OCO5				lincs	LSM-34914;	;formula	C26H30N4O6
chebi:72968				N-hexacosanoylsphingosine		C44H87NO3	N-(hexacosanoyl)sphing-4-enine	N-(hexacosanoyl)ceramide	InChI=1S/C44H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h37,39,42-43,46-47H,3-36,38,40-41H2,1-2H3,(H,45,48)/b39-37+/t42-,43+/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCCCCC	CJROVRTUSFQVMR-GVOPMEMSSA-N	N-hexacosanoylsphing-4-enine	678.16650	Cer(d18:1/26:0)	N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]hexacosanamide		chebi:52639		hmdb	HMDB04955;	;reaxys	5780584;	;formula	C44H87NO3;	;lipid_maps_instance	LMSP02010011
chebi:73392				Ala-Val-Pro-Pro		ANNKVZSFQJGVDY-XUXIUFHCSA-N	AVPP	A-V-P-P	CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O	C18H30N4O5	InChI=1S/C18H30N4O5/c1-10(2)14(20-15(23)11(3)19)17(25)21-8-4-6-12(21)16(24)22-9-5-7-13(22)18(26)27/h10-14H,4-9,19H2,1-3H3,(H,20,23)(H,26,27)/t11-,12-,13-,14-/m0/s1	L-alanyl-L-valyl-L-prolyl-L-proline	382.45460	L-Ala-L-Val-L-Pro-L-Pro		chebi:48030		formula	C18H30N4O5
chebi:125267				LSM-36737		337.327	InChI=1S/C12H23N3O8/c16-6-8(18)12(22)11(21)7(17)5-13-14-9(19)3-1-2-4-10(20)15-23/h5,7-8,11-12,16-18,21-23H,1-4,6H2,(H,14,19)(H,15,20)/t7-,8-,11-,12-/m0/s1	C12H23N3O8	ZJNHBAZEMXVLLT-OSTYVCCYSA-N	C(CCC(=O)NO)CC(=O)NN=C[C@@H]([C@@H]([C@H]([C@H](CO)O)O)O)O				lincs	LSM-36737;	;formula	C12H23N3O8
chebi:43556				(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-\{[(3-hydroxy-2-methylphenyl)carbonyl]amino\}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide		3-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL-BUTYRYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID TERT-BUTYLAMIDE	527.67660	(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-{[(3-hydroxy-2-methylphenyl)carbonyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide	C28H37N3O5S		chebi:48881		pdbechem	K57;	;formula	C28H37N3O5S
chebi:74489				(13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA		C28:4(omega-6)-CoA	(13Z,16Z,19Z,22Z)-octacosatetraenoyl-coenzyme A	C49H82N7O17P3S	XZJYJSSUQOWWAC-OIWJCRNUSA-N	1166.19800	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	all-cis-octacosatetraenoyl-CoA(4-) (omega-6)	InChI=1S/C49H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h8-9,11-12,14-15,17-18,36-38,42-44,48,59-60H,4-7,10,13,16,19-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/b9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1	all-cis-octacosatetranoyl-coenzyme A (omega-6)		chebi:33184	chebi:51006	chebi:85348		formula	C49H82N7O17P3S
chebi:77039				(2E)-tetradecenedioyl-CoA(5-)		(2E)-C14:1-DCA-CoA(5-)	(2E)-tetradecenedioyl-CoA	InChI=1S/C35H58N7O19P3S/c1-35(2,30(48)33(49)38-16-15-24(43)37-17-18-65-26(46)14-12-10-8-6-4-3-5-7-9-11-13-25(44)45)20-58-64(55,56)61-63(53,54)57-19-23-29(60-62(50,51)52)28(47)34(59-23)42-22-41-27-31(36)39-21-40-32(27)42/h12,14,21-23,28-30,34,47-48H,3-11,13,15-20H2,1-2H3,(H,37,43)(H,38,49)(H,44,45)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-5/b14-12+/t23-,28-,29-,30+,34-/m1/s1	1000.82000	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CCCCCCCCCCC([O-])=O	trans-2-tetradecenedioyl-CoA(5-)	C35H53N7O19P3S	(2E)-tetradecenedioyl-coenzyme A(5-)	trans-2-tetradecenedioyl-coenzyme A(5-)	SFSYDKBWVPWWFQ-KHXGTSCESA-I	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-13-carboxylatotridec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}				formula	C35H53N7O19P3S
chebi:119114				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide		C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	C28H35N3O4	InChI=1S/C28H35N3O4/c32-20-26-25(30-27(33)15-18-31-16-5-2-6-17-31)14-13-24(35-26)19-28(34)29-23-11-9-22(10-12-23)21-7-3-1-4-8-21/h1,3-4,7-14,24-26,32H,2,5-6,15-20H2,(H,29,34)(H,30,33)/t24-,25+,26+/m1/s1	UFNCHKMEJBOGRV-ZNZIZOMTSA-N	477.596				lincs	LSM-30563;	;formula	C28H35N3O4
chebi:128873				1-[(1R)-1'-[1,3-benzodioxol-5-yl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		InChI=1S/C27H29N3O6/c1-16(32)30-14-27(24-19-5-4-18(34-2)12-20(19)28-25(24)21(30)13-31)7-9-29(10-8-27)26(33)17-3-6-22-23(11-17)36-15-35-22/h3-6,11-12,21,28,31H,7-10,13-15H2,1-2H3/t21-/m0/s1	CNXBXNFKSPAOAI-NRFANRHFSA-N	C27H29N3O6	491.537	CC(=O)N1CC2(CCN(CC2)C(=O)C3=CC4=C(C=C3)OCO4)C5=C([C@@H]1CO)NC6=C5C=CC(=C6)OC				lincs	LSM-40425;	;formula	C27H29N3O6
chebi:112040				2-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		YLSSHOUFIJNTGO-YZIHRLCOSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CCC3=CC=CC=C3	InChI=1S/C28H39N3O5/c1-20-16-31(14-13-22-9-7-6-8-10-22)21(2)18-36-25-12-11-23(29-27(32)19-34-4)15-24(25)28(33)30(3)17-26(20)35-5/h6-12,15,20-21,26H,13-14,16-19H2,1-5H3,(H,29,32)/t20-,21+,26-/m1/s1	C28H39N3O5	497.627		chebi:24995		lincs	LSM-23453;	;formula	C28H39N3O5
chebi:129567				(2R,3R)-2-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-6-carboxamide		C22H26N4O3	CC(C)NC(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C3=CC=CC=N3)CO)C4=CC=CC=C4	LWBQJMKYBYQDDB-RBUKOAKNSA-N	394.468	InChI=1S/C22H26N4O3/c1-15(2)24-21(29)25-13-22(14-25)19(16-8-4-3-5-9-16)18(12-27)26(22)20(28)17-10-6-7-11-23-17/h3-11,15,18-19,27H,12-14H2,1-2H3,(H,24,29)/t18-,19+/m0/s1				lincs	LSM-41118;	;formula	C22H26N4O3
chebi:100582				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-morpholinyl)ethanone		C27H35N3O5	VMOCTUISBGPURH-ROXDYWFKSA-N	C1C[C@H]2[C@@H](COC[C@H](CN2CC3=CC=CC(=C3)C4=CC=NC=C4)O)O[C@H]1CC(=O)N5CCOCC5	InChI=1S/C27H35N3O5/c31-23-17-30(16-20-2-1-3-22(14-20)21-6-8-28-9-7-21)25-5-4-24(35-26(25)19-34-18-23)15-27(32)29-10-12-33-13-11-29/h1-3,6-9,14,23-26,31H,4-5,10-13,15-19H2/t23-,24+,25-,26+/m0/s1	481.585				lincs	LSM-11956;	;formula	C27H35N3O5
chebi:88984				TG(18:1(11Z)/16:1(9Z)/18:1(9Z))[iso6]		InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h19,21-22,24,26,28,52H,4-18,20,23,25,27,29-51H2,1-3H3/b22-19-,24-21-,28-26-/t52-/m1/s1	TAG(18:1w7/16:1w7/18:1w9)	TG(18:1n7/16:1n7/18:1n9)	Tracylglycerol(18:1n7/16:1n7/18:1n9)	TG(18:1w7/16:1w7/18:1w9)	TAG(52:3)	Triacylglycerol	857.381	OGWGRVYSSZTIHF-UMKJBRFDSA-N	C55H100O6	(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl (11Z)-octadec-11-enoate	Tracylglycerol(18:1w7/16:1w7/18:1w9)	TG(52:3)	Tracylglycerol(52:3)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])OC(CCCCCCC/C=C\\CCCCCCCC)=O	TAG(18:1/16:1/18:1)	Tracylglycerol(18:1/16:1/18:1)	TAG(18:1n7/16:1n7/18:1n9)	1-Vaccenoyl-2-palmitoleoyl-3-oleoyl-glycerol	TG(18:1/16:1/18:1)	Triglyceride		chebi:17855		hmdb	HMDB10443;	;pmid	20671299;	;formula	C55H100O6
chebi:87502				4-methyl-3-penten-1-amine		1-amino-4-methyl-3-pentene	99.17410	C6H13N	4-methylpent-3-en-1-amine	CC(C)=CCCN	KGNHJDRDIDXUHY-UHFFFAOYSA-N	InChI=1S/C6H13N/c1-6(2)4-3-5-7/h4H,3,5,7H2,1-2H3		chebi:13759		reaxys	4361412;	;formula	C6H13N
chebi:36087				cinnamate ester		cinnamate ester	cinnamate esters		chebi:51702		formula	
chebi:20244				3beta-hydroxy-4alpha-methyl-5alpha-cholest-7-ene-4beta-carboxylic acid		InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21-,22+,23+,24-,25+,27-,28-,29-/m1/s1	3beta-hydroxy-4alpha-methyl-5alpha-cholest-7-ene-4beta-carboxylic acid	C29H48O3	[H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@]4(C)C(O)=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	444.68962	UQFZKTIHSICSPG-HBQODBAGSA-N		chebi:35868	chebi:36836		formula	C29H48O3
chebi:35851				TRISACETYLACETONATOCHROMIUM(III)		TRISACETYLACETONATOCHROMIUM(III)	349.31974	GMJCSPGGZSWVKI-UHFFFAOYSA-N	C15H21CrO6	CC1=[O][Cr+3]234([O]=C(C)[CH-]1)[O]=C(C)[CH-]C(C)=[O]2.CC([CH-]C(C)=[O]3)=[O]4	InChI=1S/3C5H7O2.Cr/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3		chebi:33035		pdbechem	AC9;	;formula	C15H21CrO6
chebi:32097				Riboflavin butyrate		C33H44N4O10	Riboflavin butyrate				cas	752-56-7;	;kegg	D01913;	;formula	C33H44N4O10
chebi:102949				(3S,6aR,8S,10aR)-8-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(3,5-dimethyl-4-isoxazolyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		CC1=C(C(=NO1)C)NC(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)NCC4CC4)O	XOXZVIQHUYDNGA-FJIDUMEYSA-N	InChI=1S/C21H32N4O6/c1-12-20(13(2)31-24-12)23-21(28)25-9-15(26)10-29-11-18-17(25)6-5-16(30-18)7-19(27)22-8-14-3-4-14/h14-18,26H,3-11H2,1-2H3,(H,22,27)(H,23,28)/t15-,16-,17+,18-/m0/s1	436.503	C21H32N4O6				lincs	LSM-14295;	;formula	C21H32N4O6
chebi:98252				2-[(2S,4aR,12aS)-8-[(4-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide		C30H38ClN5O5	InChI=1S/C30H38ClN5O5/c1-35-25-11-10-23(18-28(37)32-13-16-36-14-3-2-4-15-36)41-27(25)19-40-26-12-9-22(17-24(26)29(35)38)34-30(39)33-21-7-5-20(31)6-8-21/h5-9,12,17,23,25,27H,2-4,10-11,13-16,18-19H2,1H3,(H,32,37)(H2,33,34,39)/t23-,25+,27+/m0/s1	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=C(C=C4)Cl)CC(=O)NCCN5CCCCC5	XIGYLWQKLZSYNZ-VXQMPNGUSA-N	584.107				lincs	LSM-9631;	;formula	C30H38ClN5O5
chebi:89920				p-Mentha-1,3,5,8-tetraene		Methyl-p-isopropenylbenzene	alpha,4-Dimethylstyrene	alpha-p dimethylstyrene	1-Methyl-4-(1-methylethenyl)-benzene	1-Methyl-4-(1-methylethenyl)benzene	alpha-Methyl-p-methylstyrene	p-Cymenene	1-Isopropenyl-4-methylbenzene	2-(4-Methylphenyl)propene	FEMA 3144	132.203	1-Methyl-4-(1-methylethenyl)-Benzene	Dehydro-p-cymene	Methyl-4-(1-methylethenyl)-benzene	p,a-Dimethylstyrene, 8CI	alpha,p-Dimethylstyrene	2-p-Tolylpropene	InChI=1S/C10H12/c1-8(2)10-6-4-9(3)5-7-10/h4-7H,1H2,2-3H3	Ghl.PD_Mitscher_leg0.317	MMSLOZQEMPDGPI-UHFFFAOYSA-N	Para- alpha-dimethylstyrene	C=1C=C(C=CC1C)C(C)=C	Cymenene	1-Methyl-4alpha-methylstyrene	1-Methyl-4-(1-methylethenyl)benzene, 9CI	p-alpha-Dimethylstyrene	p-Isopropenyltoluene	P-Isopropenyl toluene	P-alpha-Dimethylstyrene	2-(p-Methylphenyl)propene	4-Methylisopropenylbenzene	alpha-Dimethyl-p-styrene	p-alpha-Dimethyl-Styrene	1-methyl-4-(prop-1-en-2-yl)benzene	P,alpha-Dimethylstyrene	1-Methyl-4-isopropenylbenzene	p,alpha-Dimethyl-Styrene	P,alpha-Dimethylstyrol	P-Methyl-alpha-methylstyrene	Isopropenyl toluene c	4-Methyl-alpha-methylstyrene	C10H12	4-Isopropenyltoluene				cas	1195-32-0;	;hmdb	HMDB29641;	;pmid	24023812	17314143	24421258;	;formula	C10H12;	;knapsack	C00010905
chebi:61099				thienylfentanyl		N-phenyl-N-{1-[2-(2-thienyl)ethyl]piperidin-4-yl}propanamide	342.49800	thienylfentanil	N-(1-(beta-(2-Thienyl)ethyl)-4-piperidyl)propioanilide	CCC(=O)N(C1CCN(CC1)CCc1cccs1)c1ccccc1	YMRFZDHYDKZXPA-UHFFFAOYSA-N	Thiofentanyl	InChI=1S/C20H26N2OS/c1-2-20(23)22(17-7-4-3-5-8-17)18-10-13-21(14-11-18)15-12-19-9-6-16-24-19/h3-9,16,18H,2,10-15H2,1H3	C20H26N2OS	N-Phenyl-N-(1-((2-thienyl)ethyl)-4-piperidinyl)propanamide		chebi:13248		cas	1165-22-6;	;pmid	16621415	6131992;	;formula	C20H26N2OS;	;reaxys	495808
chebi:92235				N2,N9-dimethyl-11-oxo-5,6-dihydrodibenzo[3,1-b:3',1'-f][7]annulene-2,9-disulfonamide		UPNMPZFREBGMGY-UHFFFAOYSA-N	C17H18N2O5S2	CNS(=O)(=O)C1=CC2=C(CCC3=C(C2=O)C=C(C=C3)S(=O)(=O)NC)C=C1	InChI=1S/C17H18N2O5S2/c1-18-25(21,22)13-7-5-11-3-4-12-6-8-14(26(23,24)19-2)10-16(12)17(20)15(11)9-13/h5-10,18-19H,3-4H2,1-2H3	394.468				lincs	LSM-2283;	;formula	C17H18N2O5S2
chebi:133020				pimavanserin(1+)		RKEWSXXUOLRFBX-UHFFFAOYSA-O	InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)/p+1	C1=C(C=CC(=C1)CNC(N(C2CC[NH+](CC2)C)CC3=CC=C(C=C3)F)=O)OCC(C)C	428.564	pimavanserin cation	C25H35FN3O2	4-{[(4-fluorophenyl)methyl]({[4-(2-methylpropoxy)phenyl]methyl}carbamoyl)amino}-1-methylpiperidin-1-ium				formula	C25H35FN3O2
chebi:241				(5R)-6-Hydroxy-5-isopropenyl-2-methylhexanoate		186.249	C10H17O3	CC(CC[C@H](CO)C(C)=C)C(O)=O	QJXGZJIBSSFJPK-YGPZHTELSA-N	(5R)-6-Hydroxy-5-isopropenyl-2-methylhexanoate	InChI=1S/C10H18O3/c1-7(2)9(6-11)5-4-8(3)10(12)13/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/t8?,9-/m1/s1				kegg	C11406;	;formula	C10H17O3
chebi:99926				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-methoxyacetamide		InChI=1S/C21H28N2O7/c1-27-12-19(25)22-13-2-3-17-15(8-13)16-9-14(29-18(11-24)21(16)30-17)10-20(26)23-4-6-28-7-5-23/h2-3,8,14,16,18,21,24H,4-7,9-12H2,1H3,(H,22,25)/t14-,16-,18+,21+/m0/s1	420.457	YLZXNIXKCHRFQK-XYPVVTQSSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)N4CCOCC4	C21H28N2O7				lincs	LSM-11305;	;formula	C21H28N2O7
chebi:98684				2-[(2S,4aS,12aS)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(dimethylamino)propyl]acetamide		482.596	CDAYNQARGBNMSE-XKGZKEIXSA-N	C22H34N4O6S	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)NCCCN(C)C	InChI=1S/C22H34N4O6S/c1-25(2)11-5-10-23-21(27)13-16-7-8-18-20(32-16)14-31-19-9-6-15(24-33(4,29)30)12-17(19)22(28)26(18)3/h6,9,12,16,18,20,24H,5,7-8,10-11,13-14H2,1-4H3,(H,23,27)/t16-,18-,20+/m0/s1		chebi:35358		lincs	LSM-10063;	;formula	C22H34N4O6S
chebi:112102				4-chloro-N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C	PRLREIFIMPFNBP-SAHWJRBASA-N	C24H32ClN3O5S	510.048	InChI=1S/C24H32ClN3O5S/c1-16-13-27(3)17(2)15-33-22-11-8-19(12-21(22)24(29)28(4)14-23(16)32-5)26-34(30,31)20-9-6-18(25)7-10-20/h6-12,16-17,23,26H,13-15H2,1-5H3/t16-,17+,23-/m1/s1		chebi:24995		lincs	LSM-23515;	;formula	C24H32ClN3O5S
chebi:104725				1-cyclohexyl-3-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C35H53N5O5	623.827	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	NGSMHOKAGHIENU-QTLXSIBASA-N	InChI=1S/C35H53N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,41H,5-12,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26+,27+,33-/m0/s1		chebi:24995		lincs	LSM-16088;	;formula	C35H53N5O5
chebi:85375				N-acetylsphingosine 1-phosphate(2-)		InChI=1S/C20H40NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19(21-18(2)22)17-27-28(24,25)26/h15-16,19-20,23H,3-14,17H2,1-2H3,(H,21,22)(H2,24,25,26)/p-2/b16-15+/t19-,20+/m0/s1	HWPZKJVGDYNEAW-QUDYQQOWSA-L	C20H38NO6P	N-acetylsphing-4-enine 1-phosphate(2-)	(2S,3R,4E)-2-acetamido-3-hydroxyoctadec-4-en-1-yl phosphate	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(C)=O	419.49370		chebi:57674		formula	C20H38NO6P
chebi:91910				6-(1,3-benzodioxol-5-yl)-N-(2-oxanylmethyl)-4-quinazolinamine		363.411	C21H21N3O3	InChI=1S/C21H21N3O3/c1-2-8-25-16(3-1)11-22-21-17-9-14(4-6-18(17)23-12-24-21)15-5-7-19-20(10-15)27-13-26-19/h4-7,9-10,12,16H,1-3,8,11,13H2,(H,22,23,24)	C1CCOC(C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5	VNCQRULLEOVGAR-UHFFFAOYSA-N				lincs	LSM-1848;	;formula	C21H21N3O3
chebi:21885				N(6)-glycyl-L-lysine		203.23900	YOYBPHLYMUAKGZ-LURJTMIESA-N	C8H17N3O3	(2S)-2-amino-6-[(aminoacetyl)amino]hexanoic acid	NCC(=O)NCCCC[C@H](N)C(O)=O	InChI=1S/C8H17N3O3/c9-5-7(12)11-4-2-1-3-6(10)8(13)14/h6H,1-5,9-10H2,(H,11,12)(H,13,14)/t6-/m0/s1	N(6)-glycyl-L-lysine		chebi:83822		beilstein	1727121;	;formula	C8H17N3O3
chebi:86900				methyl-4-acetoxybenzoate		InChI=1S/C10H10O4/c1-7(11)14-9-5-3-8(4-6-9)10(12)13-2/h3-6H,1-2H3	C10H10O4	PGJQPLVEUVHSFQ-UHFFFAOYSA-N	COC(=O)c1ccc(OC(C)=O)cc1	methyl 4-(acetyloxy)benzoate	methyl p-acetoxybenzoate	194.18400		chebi:47622	chebi:36054		reaxys	2212770;	;formula	C10H10O4
chebi:111983				N-[(4R,7S,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		481.607	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3	VDBLZQGQIDKANX-GCKMJXCFSA-N	InChI=1S/C23H35N3O6S/c1-15-12-26(22(27)10-17-6-7-17)16(2)14-32-20-9-8-18(24-33(5,29)30)11-19(20)23(28)25(3)13-21(15)31-4/h8-9,11,15-17,21,24H,6-7,10,12-14H2,1-5H3/t15-,16+,21+/m0/s1	C23H35N3O6S		chebi:24995		lincs	LSM-23396;	;formula	C23H35N3O6S
chebi:81291				Sulfamethoxazole sodium		[Na+].Cc1conc1[N-]S(=O)(=O)c1ccc(N)cc1	WDTODOXBYLKKKB-UHFFFAOYSA-N	C10H10N3NaO3S	275.25900	InChI=1S/C10H10N3O3S.Na/c1-7-6-16-12-10(7)13-17(14,15)9-4-2-8(11)3-5-9;/h2-6H,11H2,1H3;/q-1;+1				cas	4563-84-2;	;kegg	C17718;	;formula	C10H10N3NaO3S
chebi:98668				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		C27H34N2O7S	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NC5CCCCC5	MPXYHEQTTLDTMZ-NOGZMFEUSA-N	530.635	InChI=1S/C27H34N2O7S/c1-34-19-8-5-9-21(13-19)37(32,33)29-18-10-11-24-22(12-18)23-14-20(35-25(16-30)27(23)36-24)15-26(31)28-17-6-3-2-4-7-17/h5,8-13,17,20,23,25,27,29-30H,2-4,6-7,14-16H2,1H3,(H,28,31)/t20-,23+,25+,27-/m0/s1		chebi:35358		lincs	LSM-10047;	;formula	C27H34N2O7S
chebi:78933				tetratriacontahexaenoic acid		tetratriacontahexaenoic acids		chebi:26208	chebi:59202	chebi:27283		formula	
chebi:101043				2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide		InChI=1S/C22H27N3O6S/c1-30-17-2-5-19(6-3-17)32(28,29)25-20-7-4-18(31-21(20)15-26)14-22(27)24-13-10-16-8-11-23-12-9-16/h2-9,11-12,18,20-21,25-26H,10,13-15H2,1H3,(H,24,27)/t18-,20-,21-/m1/s1	C22H27N3O6S	SKMIIEGWSYGYOW-HMXCVIKNSA-N	461.533	COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCCC3=CC=NC=C3		chebi:35358		lincs	LSM-12416;	;formula	C22H27N3O6S
chebi:118109				2-[(2S,5R,6S)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(2-pyridinylmethyl)acetamide		C1C[C@H]([C@H](O[C@@H]1CC(=O)NCC2=CC=CC=N2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	UBYVOLAQIVZNTP-KVSKMBFKSA-N	434.437	InChI=1S/C21H24F2N4O4/c22-13-4-6-16(23)18(9-13)27-21(30)26-17-7-5-15(31-19(17)12-28)10-20(29)25-11-14-3-1-2-8-24-14/h1-4,6,8-9,15,17,19,28H,5,7,10-12H2,(H,25,29)(H2,26,27,30)/t15-,17+,19+/m0/s1	C21H24F2N4O4				lincs	LSM-29558;	;formula	C21H24F2N4O4
chebi:17092		chebi:19978	chebi:1470	chebi:11769		3-chloro-D-alanine		InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1	C3H6ClNO2	ASBJGPTTYPEMLP-UWTATZPHSA-N	N[C@H](CCl)C(O)=O	3-Chloro-D-alanine	123.53800	3-chloro-D-alanine		chebi:88164		kegg	C02634;	;formula	C3H6ClNO2
chebi:83689				(S)-fenarimol		NHOWDZOIZKMVAI-KRWDZBQOSA-N	InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H/t17-/m0/s1	O[C@@](c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl	331.19600	(S)-(2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol	C17H12Cl2N2O		chebi:83686		pmid	22955670;	;formula	C17H12Cl2N2O
chebi:87273				1-(2-phenylethyl)imidazolidine-2,4,5-trione		InChI=1S/C11H10N2O3/c14-9-10(15)13(11(16)12-9)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,14,16)	C11H10N2O3	1-(2-phenylethyl)imidazolidine-2,4,5-trione	DVYLVCFIZKRPLK-UHFFFAOYSA-N	O=C1NC(=O)C(=O)N1CCc1ccccc1	218.20870				reaxys	4450528;	;formula	C11H10N2O3
chebi:120959				1-(2,6-dimethyl-1H-indol-3-yl)-2-(1-pyrrolidinyl)ethanone		256.343	CC1=CC2=C(C=C1)C(=C(N2)C)C(=O)CN3CCCC3	ANCIBQYOGDRVEZ-UHFFFAOYSA-N	C16H20N2O	InChI=1S/C16H20N2O/c1-11-5-6-13-14(9-11)17-12(2)16(13)15(19)10-18-7-3-4-8-18/h5-6,9,17H,3-4,7-8,10H2,1-2H3				lincs	LSM-32402;	;formula	C16H20N2O
chebi:109018				1-(5-isoquinolinyl)-3-(2-phenylethyl)thiourea		KMFSWUHRISKCRW-UHFFFAOYSA-N	307.414	InChI=1S/C18H17N3S/c22-18(20-12-9-14-5-2-1-3-6-14)21-17-8-4-7-15-13-19-11-10-16(15)17/h1-8,10-11,13H,9,12H2,(H2,20,21,22)	C18H17N3S	C1=CC=C(C=C1)CCNC(=S)NC2=CC=CC3=C2C=CN=C3				lincs	LSM-20416;	;formula	C18H17N3S
chebi:65594				caseargrewiin C		[H][C@@]12C[C@@H](OC(=O)CC(C)C)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(C)=O)[C@@H](C)[C@@]2(C)C\\C=C(\\C)C=C)OC(C)=O	C31H44O10	rel-(2R,5S,6R,7R,8S,9S,10S,18R,19S)-18,19-diacetoxy-18,19-epoxy-2-(3-methylbutanoyloxy)-6-hydroxy-7-acetoxycleroda-3,12(Z),14-triene	(1S*,3R*,5R*,6aS*,7S*,8S*,9R*,10R*,10aS*)-1,3,9-tris(acetyloxy)-10-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl 3-methylbutanoate	576.67510	FKSLEDQKNYSZPO-BQLSBOTOSA-N	InChI=1S/C31H44O10/c1-10-17(4)11-12-30(9)18(5)26(37-19(6)32)27(36)31-23(28(38-20(7)33)41-29(31)39-21(8)34)14-22(15-24(30)31)40-25(35)13-16(2)3/h10-11,14,16,18,22,24,26-29,36H,1,12-13,15H2,2-9H3/b17-11-/t18-,22+,24+,26-,27+,28+,29-,30-,31-/m1/s1		chebi:47622	chebi:37407		pmid	15730240;	;formula	C31H44O10;	;reaxys	15803801
chebi:13392				NAD(P)H				chebi:25524		formula	
chebi:86768				lignin cw compound-2078		COC1=CC=CC=C1O[C@H](COC(\\C=C\\C2=CC=C(C=C2)O)=O)[C@H](C3=CC(=C(C(=C3)OC)O)OC)O	C27H28O9	496.173332476	ONJHONBZNIGOSS-SUACOAADSA-N	InChI=1S/C27H28O9/c1-32-20-6-4-5-7-21(20)36-24(16-35-25(29)13-10-17-8-11-19(28)12-9-17)26(30)18-14-22(33-2)27(31)23(15-18)34-3/h4-15,24,26,28,30-31H,16H2,1-3H3/b13-10+/t24-,26+/m1/s1				formula	C27H28O9
chebi:66284				quercetin 3-O-alpha-(6'''-caffeoylglucosyl-beta-1,2-rhamnoside)		YFERBGPVRSLDSL-GVZNLTFMSA-N	InChI=1S/C36H36O19/c1-13-26(44)30(48)34(55-35-31(49)29(47)27(45)23(53-35)12-50-24(43)7-3-14-2-5-17(38)19(40)8-14)36(51-13)54-33-28(46)25-21(42)10-16(37)11-22(25)52-32(33)15-4-6-18(39)20(41)9-15/h2-11,13,23,26-27,29-31,34-42,44-45,47-49H,12H2,1H3/b7-3+/t13-,23+,26-,27+,29-,30+,31+,34+,35-,36-/m0/s1	C36H36O19	772.65960	[H][C@]1(O[C@H](COC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@H]1O)Oc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-2-O-{6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}-alpha-L-mannopyranoside		chebi:36087		reaxys	10143373;	;formula	C36H36O19;	;pmid	15577228
chebi:110395				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		455.504	C24H29N3O6	InChI=1S/C24H29N3O6/c1-27(2)22(29)12-17-11-19-18-10-15(6-9-20(18)33-23(19)21(13-28)32-17)26-24(30)25-14-4-7-16(31-3)8-5-14/h4-10,17,19,21,23,28H,11-13H2,1-3H3,(H2,25,26,30)/t17-,19-,21-,23+/m1/s1	RNEATWJSKJKSLU-LHWDRQQYSA-N	CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)OC				lincs	LSM-21843;	;formula	C24H29N3O6
chebi:124632				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		UNTDJOMPCZLIBL-IZJXBPLLSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	616.632	InChI=1S/C30H35F3N6O5/c1-17-14-39(19(3)16-40)28(42)22-7-6-8-23(35-27(41)24-13-18(2)36-38(24)5)26(22)44-25(17)15-37(4)29(43)34-21-11-9-20(10-12-21)30(31,32)33/h6-13,17,19,25,40H,14-16H2,1-5H3,(H,34,43)(H,35,41)/t17-,19-,25+/m1/s1	C30H35F3N6O5				lincs	LSM-36074;	;formula	C30H35F3N6O5
chebi:116563				4-(3,4-dihydroxyphenyl)-6-[(4-fluoro-3-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester		C21H21FN2O7S	464.466	NPTIRTKTUKFTHJ-UHFFFAOYSA-N	InChI=1S/C21H21FN2O7S/c1-3-31-20(27)18-15(10-32(29,30)13-5-6-14(22)11(2)8-13)23-21(28)24-19(18)12-4-7-16(25)17(26)9-12/h4-9,19,25-26H,3,10H2,1-2H3,(H2,23,24,28)	CCOC(=O)C1=C(NC(=O)NC1C2=CC(=C(C=C2)O)O)CS(=O)(=O)C3=CC(=C(C=C3)F)C		chebi:78574		lincs	LSM-28018;	;formula	C21H21FN2O7S
chebi:81161				beta-Hydroxyacteoside		InChI=1S/C29H36O16/c1-12-22(37)23(38)24(39)29(42-12)45-27-25(40)28(41-11-19(35)14-4-6-16(32)18(34)9-14)43-20(10-30)26(27)44-21(36)7-3-13-2-5-15(31)17(33)8-13/h2-9,12,19-20,22-35,37-40H,10-11H2,1H3/b7-3+/t12-,19?,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1	C29H36O16	640.58650	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCC(O)c3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O	XDAXWJHQKZRSEY-XHJPSFMXSA-N		chebi:24689		kegg	C17528;	;formula	C29H36O16
chebi:91279				alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc		VEJMLLWTNKQWKM-WFUOSSMFSA-N	alpha-Man-(1->3)-[alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc	alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosamine	alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	C26H45NO21	GlcNAc (Man)3	707.631	InChI=1S/C26H45NO21/c1-6(31)27-11-15(35)21(9(4-30)43-23(11)41)47-26-20(40)22(48-25-19(39)17(37)13(33)8(3-29)45-25)14(34)10(46-26)5-42-24-18(38)16(36)12(32)7(2-28)44-24/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21-,22+,23-,24+,25-,26+/m1/s1	alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc	[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O)NC(=O)C)O				reaxys	5233414;	;formula	C26H45NO21
chebi:109798				2-(4-chlorophenoxy)-N-(5-nitro-2-thiazolyl)acetamide		InChI=1S/C11H8ClN3O4S/c12-7-1-3-8(4-2-7)19-6-9(16)14-11-13-5-10(20-11)15(17)18/h1-5H,6H2,(H,13,14,16)	UYTYUPKOCVMOCG-UHFFFAOYSA-N	C11H8ClN3O4S	313.718	C1=CC(=CC=C1OCC(=O)NC2=NC=C(S2)[N+](=O)[O-])Cl				lincs	LSM-21226;	;formula	C11H8ClN3O4S
chebi:127396				1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea		C33H39F3N4O5	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	BWUBMXZZYOWTMV-VDZJOXJSSA-N	InChI=1S/C33H39F3N4O5/c1-21-17-40(22(2)20-41)31(42)16-24-15-27(38-32(43)37-26-9-12-28(44-4)13-10-26)11-14-29(24)45-30(21)19-39(3)18-23-5-7-25(8-6-23)33(34,35)36/h5-15,21-22,30,41H,16-20H2,1-4H3,(H2,37,38,43)/t21-,22+,30-/m1/s1	628.683				lincs	LSM-38954;	;formula	C33H39F3N4O5
chebi:96705				1-[[(4S,5S)-8-(3-hydroxy-3-methylbut-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		JAWXPOQCFIAERV-BBTUJRGHSA-N	495.634	CCCNC(=O)N(C)C[C@@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC(C)(C)O)[C@@H](C)CO)C	C24H37N3O6S	InChI=1S/C24H37N3O6S/c1-7-12-25-23(29)26(6)15-21-17(2)14-27(18(3)16-28)34(31,32)22-9-8-19(13-20(22)33-21)10-11-24(4,5)30/h8-9,13,17-18,21,28,30H,7,12,14-16H2,1-6H3,(H,25,29)/t17-,18-,21+/m0/s1		chebi:35618		lincs	LSM-8084;	;formula	C24H37N3O6S
chebi:87687				(3S)-3-hydroxyoleoyl-CoA(4-)		(3S,9Z)-3-hydroxyoctadec-9-enoyl-CoA(4-)	C39H64N7O18P3S	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C[C@H](CCCCC/C=C\\CCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	(3S)-3-hydroxyoleoyl-coenzyme A(4-)	(3S,9Z)-3-hydroxyoctadec-9-enoyl-coenzyme A(4-)	InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11-12,25-28,32-34,38,47,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b12-11-/t27-,28+,32+,33+,34-,38+/m0/s1	1043.950	(3S)-hydroxy-(9Z-octadecenoyl)-CoA	LHAYYTCFPMUQNR-DFXYPYGHSA-J		chebi:57318	chebi:83139	chebi:77331	chebi:65102		formula	C39H64N7O18P3S
chebi:126831				(2S)-4-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol		BFTPGHPTOTYTCQ-IODBPXAYSA-N	C[C@@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CC4CCOCC4)O	412.566	C25H36N2O3	InChI=1S/C25H36N2O3/c1-19(29)4-5-20-6-8-22(9-7-20)25-23-17-26(16-21-10-14-30-15-11-21)12-2-3-13-27(23)24(25)18-28/h6-9,19,21,23-25,28-29H,2-3,10-18H2,1H3/t19-,23-,24+,25-/m0/s1				lincs	LSM-38394;	;formula	C25H36N2O3
chebi:36564		chebi:21677	chebi:12590		N-benzoyl-4-methoxyanthranilate		2-benzamido-4-methoxybenzoate	270.26012	2-(benzoylamino)-4-methoxybenzoate	InChI=1S/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)/p-1	COc1ccc(C([O-])=O)c(NC(=O)c2ccccc2)c1	NZSBJWOTLHVBNU-UHFFFAOYSA-M	C15H12NO4		chebi:61666	chebi:25236		kegg	C04208;	;formula	C15H12NO4
chebi:15820		chebi:5225	chebi:13340	chebi:21159	chebi:13328	chebi:42729	chebi:13333		GDP-alpha-D-mannose		guanosine 5'-[3-(alpha-D-mannopyranosyl) dihydrogen diphosphate]	605.34110	Guanosine 5'-(trihydrogen diphosphate), mono-alpha-D-mannopyranosyl ester	Guanosine pyrophosphate mannose	Guanosine diphosphate mannose	GDPmannose	C16H25N5O16P2	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1	MVMSCBBUIHUTGJ-GDJBGNAASA-N	Guanosine diphosphomannose	GDP-D-mannose		chebi:84880		pdbechem	GDD;	;kegg	G10614	C00096;	;hmdb	HMDB01163;	;formula	C16H25N5O16P2;	;cas	3123-67-9;	;metacyc	GDP-MANNOSE;	;reaxys	79013;	;knapsack	C00007246;	;pmid	22539165	13143040	12651883	5131017
chebi:78406				ethyl (2R)-hydroxy(phenyl)acetate		ethyl (R)-(-)-2-hydroxy-2-phenylacetate	SAXHIDRUJXPDOD-SECBINFHSA-N	ethyl (2R)-hydroxy(phenyl)acetate	180.20050	CCOC(=O)[C@H](O)c1ccccc1	C10H12O3	InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3/t9-/m1/s1	ethyl-(R)-mandelate		chebi:38750		cas	10606-72-1;	;reaxys	3200002;	;formula	C10H12O3
chebi:94848				8-chloro-1,3-dimethyl-7H-purine-2,6-dione 2-(diphenylmethyl)oxy-N,N-dimethylethanamine		CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl.CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2	InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;1-2H3,(H,9,10)	469.965	C24H28ClN5O3	NFLLKCVHYJRNRH-UHFFFAOYSA-N				lincs	LSM-6066;	;formula	C24H28ClN5O3
chebi:27741		chebi:19851	chebi:1346	chebi:13597		3'-hydroxyflavonoid		C15HO3R9	3'-Hydroxyflavonoid	3'-hydroxyflavonoids	3'-hydroxyflavonoid	Oc1c([*])c([*])c([*])c(c1[*])-c1oc2c([*])c([*])c([*])c([*])c2c(=O)c1[*]	229.16660	3'-hydroxyflavones				kegg	C02790;	;formula	C15HO3R9
chebi:101615				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C27H36N4O4/c1-18-14-31(15-20-9-11-28-12-10-20)19(2)17-35-24-13-22(29-26(32)21-5-6-21)7-8-23(24)27(33)30(3)16-25(18)34-4/h7-13,18-19,21,25H,5-6,14-17H2,1-4H3,(H,29,32)/t18-,19+,25+/m0/s1	480.600	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4	RHXUULWZVSTJED-OSWQYVSFSA-N	C27H36N4O4		chebi:24995		lincs	LSM-12978;	;formula	C27H36N4O4
chebi:105043				3-(4-morpholinyl)-4-(2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1-pyrazolecarboxamide		InChI=1S/C20H18F3N5O2/c21-20(22,23)14-4-3-5-15(12-14)25-19(29)28-13-16(17-6-1-2-7-24-17)18(26-28)27-8-10-30-11-9-27/h1-7,12-13H,8-11H2,(H,25,29)	UUSYTIHURXSSDR-UHFFFAOYSA-N	C1COCCN1C2=NN(C=C2C3=CC=CC=N3)C(=O)NC4=CC=CC(=C4)C(F)(F)F	417.385	C20H18F3N5O2				lincs	LSM-16406;	;formula	C20H18F3N5O2
chebi:104144				N'-(4-chlorophenyl)-N-(1-pyridin-1-iumyl)carbamimidothioic acid methyl ester		C13H13ClN3S	278.782	VGBPPDQNGDRDDL-UHFFFAOYSA-N	CSC(=NC1=CC=C(C=C1)Cl)N[N+]2=CC=CC=C2	InChI=1S/C13H13ClN3S/c1-18-13(16-17-9-3-2-4-10-17)15-12-7-5-11(14)6-8-12/h2-10H,1H3,(H,15,16)/q+1				lincs	LSM-15503;	;formula	C13H13ClN3S
chebi:92443				2-phenyl-1,2-benzoxazol-3-one		211.217	InChI=1S/C13H9NO2/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H	C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3O2	C13H9NO2	YJQBDAUNMLGTOM-UHFFFAOYSA-N				lincs	LSM-2549;	;formula	C13H9NO2
chebi:39746				2,2'-[propane-1,3-diylbis(piperidine-4,1-diylethane-2,1-diyl)]bis(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium)		2,2'-[propane-1,3-diylbis(piperidine-4,1-diylethane-2,1-diyl)]bis(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium)	OAPSNAJHSNYHAG-UHFFFAOYSA-P	[H]c1c([H])c2n([H])c3c([H])c([H])c4c([H])c([H])[n+](c([H])c4c3c2c([H])c1OC([H])([H])[H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])C([H])(C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[n+]2c([H])c([H])c3c([H])c([H])c4n([H])c5c([H])c([H])c(OC([H])([H])[H])c([H])c5c4c3c2[H])C([H])([H])C1([H])[H]	761.00818	C49H56N6O2	InChI=1S/C49H54N6O2/c1-56-38-8-12-44-40(30-38)48-42-32-54(24-18-36(42)6-10-46(48)50-44)28-26-52-20-14-34(15-21-52)4-3-5-35-16-22-53(23-17-35)27-29-55-25-19-37-7-11-47-49(43(37)33-55)41-31-39(57-2)9-13-45(41)51-47/h6-13,18-19,24-25,30-35H,3-5,14-17,20-23,26-29H2,1-2H3/p+2	1,3-DI[[[10-METHOXY-7H-PYRIDO[4,3-C]CARBAZOL-2-IUMYL]-ETHYL]-PIPERIDIN-4-YL]-PROPANE				pdbechem	232;	;formula	C49H56N6O2
chebi:10329				alpha-ribazole		alpha-ribazole	InChI=1S/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12-,13-,14+/m1/s1	Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C	alpha-Ribazole	5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole	C14H18N2O4	N1-(alpha-D-ribosyl)-5,6-dimethylbenzimidazole	HLRUKOJSWOKCPP-SYQHCUMBSA-N	278.30380				cas	132-13-8;	;beilstein	91101;	;kegg	C05775;	;formula	C14H18N2O4
chebi:102944				2-[(2R,4aR,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide		MAZJZTZSELFTOO-AAIMPIBUSA-N	InChI=1S/C25H30FN3O6S/c1-3-36(32,33)28-17-8-11-22-19(12-17)25(31)29(2)21-10-9-18(35-23(21)15-34-22)13-24(30)27-14-16-6-4-5-7-20(16)26/h4-8,11-12,18,21,23,28H,3,9-10,13-15H2,1-2H3,(H,27,30)/t18-,21-,23+/m1/s1	C25H30FN3O6S	519.588	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@@H](CC[C@@H](O3)CC(=O)NCC4=CC=CC=C4F)N(C2=O)C		chebi:35358		lincs	LSM-14290;	;formula	C25H30FN3O6S
chebi:31696				indocyanine green		Cardio-Green	[Na+].[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc3ccccc3c2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCS([O-])(=O)=O)c2ccc3ccccc3c2C1(C)C	MOFVSTNWEDAEEK-UHFFFAOYSA-M	Fox Green	sodium 4-(2-{7-[1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-1,1-dimethyl-1,2-dihydro-3H-benzo[e]indol-3-yl)butane-1-sulfonate	indocyanine green	774.96493	InChI=1S/C43H48N2O6S2.Na/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1	C43H47N2NaO6S2		chebi:62081		beilstein	4115884;	;wikipedia	Indocyanine_Green;	;kegg	D01342;	;formula	C43H47N2NaO6S2;	;cas	3599-32-4
chebi:53593				poly(carbazole-3,6-diyl) macromolecule		poly(carbazole-3,6-diyl)	poly(9H-carbazole-3,6-diyl)	poly(3,6-carbazole)	(C12H7N)n				formula	(C12H7N)n
chebi:50285				sapphyrin PCI-2000		InChI=1S/C44H57N5O2/c1-9-27-28(10-2)38-24-42-34(18-16-20-51)26(8)36(46-42)22-40-30(12-4)32(14-6)44(49-40)43-31(13-5)29(11-3)39(48-43)21-35-25(7)33(17-15-19-50)41(45-35)23-37(27)47-38/h21-24,47-51H,9-20H2,1-8H3/b35-21-,36-22-,37-23-,38-24-,39-21-,40-22-,41-23-,42-24-,44-43-	CCc1c(CC)c2cc3nc(cc4[nH]c(c(CC)c4CC)c4[nH]c(cc5nc(cc1[nH]2)c(CCCO)c5C)c(CC)c4CC)c(C)c3CCCO	C44H57N5O2	NFNGZBCPFBLZOS-AGQGTFHDSA-N	687.95588	3,3'-[(6Z,11Z,15Z,20Z)-3,4,13,14,23,24-hexaethyl-8,19-dimethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropan-1-ol				beilstein	8822047;	;formula	C44H57N5O2
chebi:94723				LSM-5799		CN1CCN(CC1)C2=C(C=C3C4=C2OCN(N4C=C(C3=O)C(=O)O)C)F	362.356	InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)	BPFYOAJNDMUVBL-UHFFFAOYSA-N	C17H19FN4O4				lincs	LSM-5799;	;formula	C17H19FN4O4
chebi:68943				rel-(4S,5S,7R)-1,4-Dimethyl-7-[(1-methyl-1-beta-D-fucopyranosyloxy)ethyl]spiro[4.4]non-1-ene-2-carbaldehyde		382.49110	GAPHEKNEWIGEDS-XLXFBXHYSA-N	C[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CC(C=O)=C3C)[C@H](O)[C@@H](O)[C@H]1O	C21H34O6	InChI=1S/C21H34O6/c1-11-8-14(10-22)12(2)21(11)7-6-15(9-21)20(4,5)27-19-18(25)17(24)16(23)13(3)26-19/h10-11,13,15-19,23-25H,6-9H2,1-5H3/t11-,13+,15+,16-,17-,18+,19-,21-/m0/s1				pmid	22060189;	;formula	C21H34O6
chebi:89637				Ganglioside GD2 (d18:1/24:0)		C84H150N4O34	QQMRPVREOTZDMG-AKMGTXFXSA-N	InChI=1S/C84H150N4O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(101)88-53(54(97)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-113-79-71(107)70(106)73(60(47-92)115-79)117-80-72(108)77(74(61(48-93)116-80)118-78-65(87-52(5)96)69(105)67(103)58(45-90)114-78)122-84(82(111)112)43-56(99)64(86-51(4)95)76(121-84)68(104)59(46-91)119-83(81(109)110)42-55(98)63(85-50(3)94)75(120-83)66(102)57(100)44-89/h38,40,53-61,63-80,89-93,97-100,102-108H,6-37,39,41-49H2,1-5H3,(H,85,94)(H,86,95)(H,87,96)(H,88,101)(H,109,110)(H,111,112)/b40-38+/t53-,54+,55-,56-,57+,58+,59+,60+,61+,63+,64+,65+,66+,67-,68+,69+,70+,71+,72+,73+,74-,75?,76?,77+,78-,79+,80-,83+,84-/m0/s1	GD2 Ganglioside	1760.100	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H](C(O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H](C(O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC	(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-tetracosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid	GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)Gal-beta1->4Glc-beta1->1'Cer	GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)LacCer		chebi:62941		cas	65988-71-8;	;hmdb	HMDB04932;	;pmid	3300782	9417295;	;formula	C84H150N4O34
chebi:25432				muramic acids				chebi:63436		formula	
chebi:103334				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	C34H45N5O5	InChI=1S/C34H45N5O5/c1-24-20-39(25(2)23-40)34(42)30-19-29(37-33(41)28-12-16-36-17-13-28)8-9-31(30)44-26(3)7-5-6-18-43-32(24)22-38(4)21-27-10-14-35-15-11-27/h8-17,19,24-26,32,40H,5-7,18,20-23H2,1-4H3,(H,37,41)/t24-,25-,26+,32+/m0/s1	603.753	ZCWFLIQXFDCFQH-KYFCECMNSA-N		chebi:24995		lincs	LSM-14678;	;formula	C34H45N5O5
chebi:120589				1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]ethanone		CC1=C(NC(=C1C(=O)C)C)C(=O)CN(C)CC2=CC(=C(C=C2)OC(F)F)OC	JBWDHCGTOVLRIE-UHFFFAOYSA-N	InChI=1S/C20H24F2N2O4/c1-11-18(13(3)25)12(2)23-19(11)15(26)10-24(4)9-14-6-7-16(28-20(21)22)17(8-14)27-5/h6-8,20,23H,9-10H2,1-5H3	C20H24F2N2O4	394.413				lincs	LSM-32032;	;formula	C20H24F2N2O4
chebi:111855				N-[(5S,6R,9S)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C25H39N3O6S	509.661	JGDPUHQSCGHVAS-IEGUWTFLSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCCC3	InChI=1S/C25H39N3O6S/c1-17-14-28(24(29)19-9-7-6-8-10-19)18(2)16-34-22-13-20(26-35(5,31)32)11-12-21(22)25(30)27(3)15-23(17)33-4/h11-13,17-19,23,26H,6-10,14-16H2,1-5H3/t17-,18+,23-/m1/s1		chebi:24995		lincs	LSM-23268;	;formula	C25H39N3O6S
chebi:48148				2-methylcyclotrisiloxane		2-methyl-1,3,5,2,4,6-trioxatrisilinane	HJWYBFFQDXNWHV-UHFFFAOYSA-N	152.32892	CH8O3Si3	InChI=1S/CH8O3Si3/c1-7-3-5-2-6-4-7/h7H,5-6H2,1H3	[H][Si]1([H])O[Si]([H])([H])O[Si]([H])(C)O1				formula	CH8O3Si3
chebi:58490				(+)-8'-hydroxyabscisate		(2Z,4E)-5-[(1R,6R)-1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate	AVFORCKFTWHFAR-ZSIFGTMLSA-M	CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=C\\C([O-])=O	279.30840	InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/p-1/b5-4+,10-6-/t14-,15-/m1/s1	C15H19O5		chebi:36059		formula	C15H19O5
chebi:131250				6-[(1,3-benzodioxol-5-ylamino)methylidene]-2,4-dibromo-1-cyclohexa-2,4-dienone		399.034	InChI=1S/C14H9Br2NO3/c15-9-3-8(14(18)11(16)4-9)6-17-10-1-2-12-13(5-10)20-7-19-12/h1-6,17H,7H2	C1OC2=C(O1)C=C(C=C2)NC=C3C=C(C=C(C3=O)Br)Br	C14H9Br2NO3	UTMNOJDYNWASGZ-UHFFFAOYSA-N				lincs	LSM-19688;	;formula	C14H9Br2NO3
chebi:86236				alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(8-)		alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA	InChI=1S/C100H178N2O51P2/c1-5-9-13-17-21-25-29-33-37-41-59(106)45-73(116)101-77-89(144-75(118)47-61(108)43-39-35-31-27-23-19-15-11-7-3)83(124)71(142-92(77)153-155(136,137)138)57-139-91-78(102-74(117)46-60(107)42-38-34-30-26-22-18-14-10-6-2)90(145-76(119)48-62(109)44-40-36-32-28-24-20-16-12-8-4)88(152-154(133,134)135)72(143-91)58-141-98(94(127)128)51-69(81(122)86(149-98)67(114)55-105)147-100(96(131)132)52-70(146-99(95(129)130)50-64(111)80(121)85(150-99)66(113)54-104)82(123)87(151-100)68(115)56-140-97(93(125)126)49-63(110)79(120)84(148-97)65(112)53-103/h59-72,77-92,103-115,120-124H,5-58H2,1-4H3,(H,101,116)(H,102,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-8/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,97-,98-,99-,100-/m1/s1	2278.35450	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC	C100H170N2O51P2	YUDIFBNYJUUXNK-CHQVSXKGSA-F				formula	C100H170N2O51P2
chebi:104052				4-[cyclohexyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide		C28H38N4O3S2	ODAZHZCEIAHTBZ-UHFFFAOYSA-N	InChI=1S/C28H38N4O3S2/c1-5-21-12-17-25-26(20-21)36-28(29-25)32(19-9-18-30(2)3)27(33)22-13-15-24(16-14-22)37(34,35)31(4)23-10-7-6-8-11-23/h12-17,20,23H,5-11,18-19H2,1-4H3	CCC1=CC2=C(C=C1)N=C(S2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(=O)N(C)C4CCCCC4	542.760		chebi:35358		lincs	LSM-15410;	;formula	C28H38N4O3S2
chebi:130234				(2R,3R,3aS,9bS)-7-(1-cyclohexenyl)-1-(cyclopropylmethyl)-N-(2,3-dihydro-1H-inden-2-yl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		PHOOWRBANIDAQI-PPTZAKONSA-N	InChI=1S/C31H37N3O3/c35-18-26-25-17-33-27(13-12-24(31(33)37)20-6-2-1-3-7-20)28(25)34(16-19-10-11-19)29(26)30(36)32-23-14-21-8-4-5-9-22(21)15-23/h4-6,8-9,12-13,19,23,25-26,28-29,35H,1-3,7,10-11,14-18H2,(H,32,36)/t25-,26-,28+,29-/m1/s1	C1CCC(=CC1)C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4CC5CC5)C(=O)NC6CC7=CC=CC=C7C6)CO	C31H37N3O3	499.645		chebi:22475		lincs	LSM-41783;	;formula	C31H37N3O3
chebi:113740				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		WZMFZVAQVUXYGZ-SGQNLQFHSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO	C31H44N4O6	568.705	InChI=1S/C31H44N4O6/c1-22-18-35(23(2)21-36)31(38)27-17-25(32-30(37)11-12-34-13-15-40-16-14-34)7-10-28(27)41-29(22)20-33(3)19-24-5-8-26(39-4)9-6-24/h5-10,17,22-23,29,36H,11-16,18-21H2,1-4H3,(H,32,37)/t22-,23-,29+/m1/s1				lincs	LSM-25172;	;formula	C31H44N4O6
chebi:75696				(10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoic acid		(5Z,8Z,10R)-10-hydroxy-10-{(2S,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid	C20H32O4	CCCCC\\C=C/C[C@@H]1O[C@H]1[C@H](O)\\C=C/C\\C=C/CCCC(O)=O	(10R)-hydroxy-(11S,12S)-epoxyeicosa-(5Z,8Z,14Z)-trienoic acid	336.46570	InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/b7-6-,12-9-,14-11-/t17-,18+,20+/m1/s1	DWNBPRRXEVJMPO-OANGEUSWSA-N		chebi:15904	chebi:73155	chebi:24654	chebi:61498		pmid	12881489;	;formula	C20H32O4;	;reaxys	6179789
chebi:92423				3-fluorobenzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		ZAZXFGXODMEUJQ-UHFFFAOYSA-N	C23H15FN2O3S	C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CC(=CC=C4)F	418.442	InChI=1S/C23H15FN2O3S/c24-18-10-5-9-17(15-18)22(27)28-13-3-4-14-30-23-26-25-21(29-23)20-12-6-8-16-7-1-2-11-19(16)20/h1-2,5-12,15H,13-14H2				lincs	LSM-2526;	;formula	C23H15FN2O3S
chebi:28386		chebi:1815	chebi:20351		4-hydroxycinnamyl alcohol		4-(3-hydroxyprop-1-en-1-yl)phenol	C9H10O2	OCC=Cc1ccc(O)cc1	InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2	4-Hydroxycinnamyl alcohol	4-Coumaryl alcohol	150.17450	PTNLHDGQWUGONS-UHFFFAOYSA-N	p-Coumaryl alcohol		chebi:15734		kegg	C02646;	;formula	C9H10O2;	;cas	3690-05-9;	;pmid	21240761	24575890;	;knapsack	C00000613;	;reaxys	1930679
chebi:9025				Sapelin A		YHJGJKRPDMVIKU-YXSNRNNOSA-N	CC(C)(O)[C@@H]1OCC(C[C@H]1O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	InChI=1S/C30H50O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(34-17-18)27(3,4)33/h8,18-20,22-25,31-33H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,24-,25-,28-,29+,30-/m1/s1	C30H50O4	Sapelin A	474.717				cas	26790-93-2;	;kegg	C08634;	;knapsack	C00003754;	;formula	C30H50O4
chebi:127236				(2S)-2-[(4S,5R)-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	587.731	InChI=1S/C33H37N3O5S/c1-24-20-36(25(2)23-37)42(38,39)33-14-11-28(27-15-17-34-18-16-27)19-31(33)41-32(24)22-35(3)21-26-9-12-30(13-10-26)40-29-7-5-4-6-8-29/h4-19,24-25,32,37H,20-23H2,1-3H3/t24-,25-,32-/m0/s1	C33H37N3O5S	KBDYTXJNXXZTGD-CAHKVJEUSA-N		chebi:35618		lincs	LSM-38796;	;formula	C33H37N3O5S
chebi:133816				Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z))		C62H115NO18	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCC/C=C/CCCCCCCC	QAQFDJREECYASI-WJZYODHMSA-N	Gb3(18:1/26:1)	InChI=1S/C62H115NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-50(68)63-45(46(67)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)44-76-60-56(74)53(71)58(48(42-65)78-60)81-62-57(75)54(72)59(49(43-66)79-62)80-61-55(73)52(70)51(69)47(41-64)77-61/h17-18,37,39,45-49,51-62,64-67,69-75H,3-16,19-36,38,40-44H2,1-2H3,(H,63,68)/b18-17+,39-37+/t45-,46+,47+,48+,49+,51-,52-,53+,54+,55+,56+,57+,58+,59-,60+,61+,62-/m0/s1	1162.575		chebi:18313		formula	C62H115NO18;	;lipid_maps_instance	LMSP0502AA08
chebi:89761				Butyl pentanoate		N-Butyl pentanoate	FEMA 2217	butyl pentanoate	N-Butyl valerate	OKJADYKTJJGKDX-UHFFFAOYSA-N	C9H18O2	InChI=1S/C9H18O2/c1-3-5-7-9(10)11-8-6-4-2/h3-8H2,1-2H3	CCCCC(=O)OCCCC	Butyl valerianate	Butyl valerate	Pentanoic acid, butyl ester	158.238	Valeric acid, butyl ester		chebi:35748		cas	591-68-4;	;hmdb	HMDB40295;	;pmid	17314143;	;formula	C9H18O2
chebi:128511				LSM-40065		CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC	InChI=1S/C23H31N3O5/c1-25-13-11-17-9-10-19(29-3)20(31-17)15-30-22-16(14-24)6-4-7-18(22)23(28)26(2)12-5-8-21(25)27/h4,6-7,17,19-20H,5,8-13,15H2,1-3H3/t17-,19-,20+/m0/s1	C23H31N3O5	429.510	KLTTUROVXNDFDZ-YSIASYRMSA-N		chebi:24995		lincs	LSM-40065;	;formula	C23H31N3O5
chebi:65876				Eunicea sesquiterpenoid 6		350.44920	CC(=O)[C@@H]1CCC(=C)[C@@H](O)CC\\C(C)=C\\[C@@H]1OC(=O)\\C=C\\C(C)(C)O	OLVXTGNQLBNUDD-IHVYPXMLSA-N	InChI=1S/C20H30O5/c1-13-6-9-17(22)14(2)7-8-16(15(3)21)18(12-13)25-19(23)10-11-20(4,5)24/h10-12,16-18,22,24H,2,6-9H2,1,3-5H3/b11-10+,13-12+/t16-,17-,18-/m0/s1	C20H30O5		chebi:35748		pmid	16180813;	;formula	C20H30O5
chebi:84756				2-deoxy-D-glucopyranose 6-phosphate		2-Deoxy-D-glucose 6-phosphate	InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5?,6+/m1/s1	OC1C[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)O1	UQJFZAAGZAYVKZ-CERMHHMHSA-N	C6H13O8P	2-deoxy-6-O-phosphono-D-arabino-hexopyranose	244.13640		chebi:61667		kegg	C06369;	;reaxys	5340193;	;formula	C6H13O8P
chebi:48995				5-hydroxyquinolin-2(1H)-one		InChI=1S/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h1-5,11H,(H,10,12)	161.15742	XOXGLLQTNQBDKL-UHFFFAOYSA-N	5-hydroxy-2-quinolone	Oc1cccc2[nH]c(=O)ccc12	C9H7NO2				beilstein	1450346;	;formula	C9H7NO2
chebi:59022				N,N-dimethylcyclohexylamine		N,N-Dimethylcyclohexanamine	CN(C)C1CCCCC1	C8H17N	SVYKKECYCPFKGB-UHFFFAOYSA-N	N,N-Dimethyl-N-cyclohexylamine	Cyclohexyldimethylamine	(Dimethylamino)cyclohexane	N,N-dimethylcyclohexanamine	N-Cyclohexyldimethylamine	127.22730	InChI=1S/C8H17N/c1-9(2)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3	N,N-Dimethylaminocyclohexane	Dimethylcyclohexylamine		chebi:32876		beilstein	1919922;	;formula	C8H17N;	;gmelin	278972;	;cas	98-94-2;	;patent	JP2009091278	US2011112350	JP2009040725;	;pmid	7317537	720847	7170869	6881063;	;reaxys	1919922
chebi:6042				Isoplumericin		290.269	VFXXNAVZODKBIW-SIEBBUFOSA-N	C15H14O6	COC(=O)C1=CO[C@@H]2O[C@@H]3[C@]4(OC(=O)\\C3=C/C)C=C[C@H]1[C@H]24	InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3-/t8-,10-,11+,14-,15+/m1/s1	Isoplumericin		chebi:37668		cas	31298-76-7;	;kegg	C09787;	;knapsack	C00003087;	;formula	C15H14O6
chebi:37720				alpha-D-fructofuranose		180.15588	C6H12O6	RFSUNEUAIZKAJO-ZXXMMSQZSA-N	InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1	OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O	alpha-D-fructofuranose		chebi:37721		beilstein	1680729;	;formula	C6H12O6
chebi:102934				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(1-oxopropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,5-difluorophenyl)methyl]acetamide		InChI=1S/C21H28F2N2O5/c1-2-21(28)25-10-16(26)11-29-12-19-18(25)4-3-17(30-19)8-20(27)24-9-13-5-14(22)7-15(23)6-13/h5-7,16-19,26H,2-4,8-12H2,1H3,(H,24,27)/t16-,17-,18-,19+/m1/s1	LJZGTTWSAOWWCB-MKXGPGLRSA-N	426.455	CCC(=O)N1C[C@H](COC[C@H]2[C@H]1CC[C@@H](O2)CC(=O)NCC3=CC(=CC(=C3)F)F)O	C21H28F2N2O5				lincs	LSM-14280;	;formula	C21H28F2N2O5
chebi:94914				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		619.815	C32H49N3O7S	InChI=1S/C32H49N3O7S/c1-7-17-34(5)21-31-23(2)20-35(24(3)22-36)32(37)29-19-26(11-16-30(29)42-25(4)10-8-9-18-41-31)33-43(38,39)28-14-12-27(40-6)13-15-28/h11-16,19,23-25,31,33,36H,7-10,17-18,20-22H2,1-6H3/t23-,24-,25-,31-/m1/s1	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H](CCCCO1)C)[C@H](C)CO)C	ZZWVGKUDLRNMBI-GTEDWBNGSA-N		chebi:24995		lincs	LSM-6133;	;formula	C32H49N3O7S
chebi:67122				alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol		alpha-D-Abe-(1->3)-alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-beta-D-Gal-1-diphosphodecaprenol	1459.70950	C74H124O24P2	InChI=1S/C74H124O24P2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)41-42-89-99(85,86)98-100(87,88)97-74-67(84)70(63(80)61(45-76)93-74)96-72-65(82)64(81)68(57(13)91-72)94-73-66(83)69(62(79)60(44-75)92-73)95-71-59(78)43-58(77)56(12)90-71/h23,25,27,29,31,33,35,37,39,41,56-84H,14-22,24,26,28,30,32,34,36,38,40,42-45H2,1-13H3,(H,85,86)(H,87,88)/t56-,57+,58-,59-,60-,61-,62-,63+,64+,65-,66+,67-,68+,69+,70+,71-,72+,73-,74+/m1/s1	alpha-D-Abep-(1->3)-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Galp-decaprenyl diphosphate	alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl decaprenyl diphosphate	3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-1-O[({[(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-beta-D-galactopyranose	[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@H](O)C[C@H]4O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C	alpha-D-Abe-(1->3)-alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-beta-D-Gal-decaprenyl diphosphate	XJENDNVYZYRZQI-KFMHQNCJSA-N	alpha-D-Abep-(1->3)-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Galp-1-diphosphodecaprenol	alpha-D-abequopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-beta-D-galactopyranosyl-1-diphosphodecaprenol	alpha-D-abequopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-beta-D-galactopyranosyl decaprenyl diphosphate		chebi:26185		formula	C74H124O24P2
chebi:32049				premithramycin A3'		C40H50O18	demethylpremithramycin A3	CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1O	InChI=1S/C40H50O18/c1-14(41)28-34(47)35(52-6)21-9-19-7-18-8-20(42)10-22(43)29(18)33(46)30(19)38(50)40(21,37(28)49)58-26-12-24(32(45)16(3)54-26)56-25-11-23(31(44)15(2)53-25)57-27-13-39(5,51)36(48)17(4)55-27/h7-8,10,15-17,21,23-27,31-32,35-36,42-48,51H,9,11-13H2,1-6H3/t15-,16-,17-,21+,23-,24-,25+,26+,27+,31+,32-,35+,36-,39+,40-/m1/s1	HEXWXHDQRMEJNB-QGYAIUEGSA-N	818.81420	9-demethylpremithramycin A3	(1S,4aS,12aS)-3-acetyl-2,6,7,9-tetrahydroxy-1-methoxy-4,5-dioxo-1,5,12,12a-tetrahydrotetracen-4a(4H)-yl 2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranoside		chebi:3992	chebi:33823	chebi:25698	chebi:76224	chebi:51689		kegg	C12386;	;metacyc	CPD-14348;	;formula	C40H50O18;	;pmid	10652287
chebi:24779				imidazolylacetaldehyde		imidazolylacetaldehydes		chebi:17478		formula	
chebi:59017				N-\{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl\}-6-aminohexanoic acid		CCCCC(O)(C(=O)NCCCCCC(O)=O)C(=O)N(Nc1ccccc1)c1ccccc1	6-({2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl}amino)hexanoic acid	LYAVXWPXKIFHBU-UHFFFAOYSA-N	InChI=1S/C25H33N3O5/c1-2-3-18-25(33,23(31)26-19-12-6-11-17-22(29)30)24(32)28(21-15-9-5-10-16-21)27-20-13-7-4-8-14-20/h4-5,7-10,13-16,27,33H,2-3,6,11-12,17-19H2,1H3,(H,26,31)(H,29,30)	6-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanamido}hexanoic acid	455.54660	Buto	C25H33N3O5		chebi:35363	chebi:35779		pmid	3425858;	;formula	C25H33N3O5
chebi:62958				N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol		NEVJGTXBHJNFAZ-JXCMATCVSA-N	C63H105NO12P2	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	1130.45480	2-(acetylamino)-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-glucopyranose	InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63-/m1/s1	N-acetyl-alpha-D-glucosaminyl-diphospho-di-trans,octa-cis-undecaprenol		chebi:16511		formula	C63H105NO12P2
chebi:72035				N-(2-hydroxytricontanoyl)-4-hydroxyeicosasphinganine		796.34060	N-(2-hydroxytricontanoyl)icosaphytosphingosine	InChI=1S/C50H101NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-48(54)50(56)51-46(45-52)49(55)47(53)43-41-39-37-35-33-31-18-16-14-12-10-8-6-4-2/h46-49,52-55H,3-45H2,1-2H3,(H,51,56)/t46-,47+,48?,49-/m0/s1	Cer(t20:0/30:0(2OH))	C50H101NO5	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]triacontanamide	KTMLPCAHXMUMEC-GMENNFPBSA-N	PHC-C 20:0/30:0	N-(2-hydroxytricontanoyl)-4-hydroxyeicosasphinganine		chebi:71985		formula	C50H101NO5
chebi:125709				LSM-37278		InChI=1S/C19H24N4O2/c24-19-16(11-15-5-2-1-3-6-15)8-10-22-12-17(20-21-22)13-25-14-18-7-4-9-23(18)19/h1-3,5-6,12,16,18H,4,7-11,13-14H2/t16-,18?/m1/s1	WZJQEFWGBHOUNW-PYUWXLGESA-N	C19H24N4O2	C1CC2COCC3=CN(CC[C@@H](C(=O)N2C1)CC4=CC=CC=C4)N=N3	340.420		chebi:24995		lincs	LSM-37278;	;formula	C19H24N4O2
chebi:29262				diphosphonate(2-)		P2H2O5(2-)	InChI=1S/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/p-2	XQRLCLUYWUNEEH-UHFFFAOYSA-L	mu-oxido-bis(hydridodioxidophosphate)(2-)	143.96040	[H]P([O-])(=O)OP([H])([O-])=O	diphosphonate	H2O5P2	[O2P(H)OP(H)(O)2](2-)				gmelin	184739;	;formula	H2O5P2
chebi:130189				[(3aS,4R,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-oxanyl)methanone		C1CN([C@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)Br)CO)C(=O)C4CCOCC4	C18H23BrN2O3	REIPENKEAUIUGY-JQFCIGGWSA-N	395.291	InChI=1S/C18H23BrN2O3/c19-12-1-2-15-14(9-12)17-13(16(10-22)20-15)3-6-21(17)18(23)11-4-7-24-8-5-11/h1-2,9,11,13,16-17,20,22H,3-8,10H2/t13-,16-,17-/m0/s1				lincs	LSM-41738;	;formula	C18H23BrN2O3
chebi:113848				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C32H44N4O7/c1-22-17-36(23(2)20-37)32(39)16-25-15-26(33-31(38)8-9-35-10-12-40-13-11-35)5-7-27(25)43-30(22)19-34(3)18-24-4-6-28-29(14-24)42-21-41-28/h4-7,14-15,22-23,30,37H,8-13,16-21H2,1-3H3,(H,33,38)/t22-,23+,30+/m0/s1	C32H44N4O7	NYPOLWMMHTZHKU-DDFCPOBKSA-N	596.716	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO				lincs	LSM-25280;	;formula	C32H44N4O7
chebi:59374				GPL-8		Mycobacterium avium serocomplex glycopeptidolipid	VXEOELADGOPKRL-LGUPNNLQSA-N	1585.98950	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](OC)[C@H]2O)C(O)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O	InChI=1S/C81H140N4O26/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-41-44-56(86)46-59(87)84-57(45-55-42-39-38-40-43-55)74(95)85-60(75(96)83-50(3)73(94)82-49(2)47-102-76-65(92)70(100-10)67(99-9)54(7)107-76)51(4)104-79-72(63(90)61(88)52(5)106-79)110-77-64(91)69(62(89)53(6)105-77)109-78-66(93)71(101-11)68-58(108-78)48-103-81(8,111-68)80(97)98/h38-40,42-43,49-54,56-58,60-72,76-79,86,88-93H,12-37,41,44-48H2,1-11H3,(H,82,94)(H,83,96)(H,84,87)(H,85,95)(H,97,98)/t49-,50+,51+,52-,53-,54-,56?,57+,58+,60+,61+,62-,63+,64+,65+,66+,67-,68+,69+,70-,71+,72+,76?,77-,78-,79?,81-/m0/s1	C81H140N4O26		chebi:59375		pmid	2476400;	;formula	C81H140N4O26
chebi:133065				1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)		InChI=1S/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h6-7,9-10,12-13,15-16,22,24-30,32-36H,2-5,8,11,14,17-21H2,1H3,(H,37,38)/p-1/b7-6-,10-9-,13-12-,16-15-/t22-,24-,25-,26+,27-,28-,29-/m1/s1	GPI(20:4/0:0)	1-arachidonoylglycerophosphoinositol(1-)	PI(20:4(5Z,8Z,11Z,14Z)/0:0)(1-)	1-arachidonoyl-GPI (20:4)	1-arachidonoyl-GPI	GPI(20:4)	C29H48O12P	LXUGKKVCSTYZFK-HYNUQJCBSA-M	619.659	C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)CC(=O)OC[C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)[O-])O		chebi:64771		formula	C29H48O12P
chebi:21863				N6-(L-isoglutamyl)-L-lysine		gamma-(N6-lysyl)glutamic acid	Nepsilon(gamma-glutamyl)lysine	(S,S)-2-amino-6-[(4-amino-4-carboxybutanoyl)amino]hexanoic acid	N6-(L-isoglutamyl)-L-lysine		chebi:24323		
chebi:120882				2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)thio]acetic acid propan-2-yl ester		InChI=1S/C17H21N3O2S/c1-11(2)22-14(21)10-23-16-19-18-15-13-8-6-5-7-12(13)9-17(3,4)20(15)16/h5-8,11H,9-10H2,1-4H3	WLTMKDSPNQYZMV-UHFFFAOYSA-N	331.434	C17H21N3O2S	CC(C)OC(=O)CSC1=NN=C2N1C(CC3=CC=CC=C32)(C)C				lincs	LSM-32325;	;formula	C17H21N3O2S
chebi:72433				phosphatidylcholine 48:2		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	phosphatidylcholine(48:2)	PC(48:2)	PC 48:2	GPCho(48:2)	C56H108NO8P		chebi:57643		formula	C56H108NO8P
chebi:68651				alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-)		N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-)	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2,4-diacetamido-2,4,6-trideoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose	InChI=1S/C81H134N4O21P2/c1-52(2)28-18-29-53(3)30-19-31-54(4)32-20-33-55(5)34-21-35-56(6)36-22-37-57(7)38-23-39-58(8)40-24-41-59(9)42-25-43-60(10)44-26-45-61(11)46-27-47-62(12)48-49-99-107(95,96)106-108(97,98)105-81-73(85-67(17)91)78(70(63(13)100-81)82-64(14)88)104-80-72(84-66(16)90)76(94)77(69(51-87)102-80)103-79-71(83-65(15)89)75(93)74(92)68(50-86)101-79/h28,30,32,34,36,38,40,42,44,46,48,63,68-81,86-87,92-94H,18-27,29,31,33,35,37,39,41,43,45,47,49-51H2,1-17H3,(H,82,88)(H,83,89)(H,84,90)(H,85,91)(H,95,96)(H,97,98)/p-2/b53-30+,54-32+,55-34+,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-,62-48-/t63-,68-,69-,70-,71-,72-,73-,74+,75-,76-,77+,78+,79-,80-,81-/m1/s1	YKMPJLRXZZMPEK-PTNPFIJJSA-L	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O	alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate	N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate	C81H132N4O21P2	1559.87650				pmid	18034500	16186480;	;formula	C81H132N4O21P2
chebi:128752				3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(2-thiazolylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		448.582	C25H28N4O2S	KJPRLQVAZHXAED-WNOPAQSVSA-N	CN(C)C(=O)C1=CC=CC(=C1)C2=CC3=C(C=C2)N[C@H]([C@@H]4[C@H]3N(CC4)CC5=NC=CS5)CO	InChI=1S/C25H28N4O2S/c1-28(2)25(31)18-5-3-4-16(12-18)17-6-7-21-20(13-17)24-19(22(15-30)27-21)8-10-29(24)14-23-26-9-11-32-23/h3-7,9,11-13,19,22,24,27,30H,8,10,14-15H2,1-2H3/t19-,22+,24-/m1/s1				lincs	LSM-40306;	;formula	C25H28N4O2S
chebi:116836				2-(4-benzoyl-1-piperazinyl)-N-(2-phenylphenyl)propanamide		413.512	KQLMVEHHUCOXRS-UHFFFAOYSA-N	CC(C(=O)NC1=CC=CC=C1C2=CC=CC=C2)N3CCN(CC3)C(=O)C4=CC=CC=C4	InChI=1S/C26H27N3O2/c1-20(28-16-18-29(19-17-28)26(31)22-12-6-3-7-13-22)25(30)27-24-15-9-8-14-23(24)21-10-4-2-5-11-21/h2-15,20H,16-19H2,1H3,(H,27,30)	C26H27N3O2				lincs	LSM-28287;	;formula	C26H27N3O2
chebi:103817				N-(2-aminophenyl)-4-[[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl-methylamino]methyl]benzamide		UVZKFWVLTKDOOG-PFPZSTESSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)N=N2)[C@H](C)CO	C30H41N7O4	InChI=1S/C30H41N7O4/c1-21-15-37(22(2)19-38)29(39)9-6-14-36-17-25(33-34-36)20-41-28(21)18-35(3)16-23-10-12-24(13-11-23)30(40)32-27-8-5-4-7-26(27)31/h4-5,7-8,10-13,17,21-22,28,38H,6,9,14-16,18-20,31H2,1-3H3,(H,32,40)/t21-,22+,28+/m0/s1	563.692		chebi:22702		lincs	LSM-15161;	;formula	C30H41N7O4
chebi:36115				1H-isochromene		InChI=1S/C9H8O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-6H,7H2	C1OC=Cc2ccccc12	1H-isochromene	132.15922	MFJCPDOGFAYSTF-UHFFFAOYSA-N	C9H8O		chebi:36117		beilstein	109937;	;formula	C9H8O
chebi:71503				alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp		alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranose	OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	Manalpha1-6(Manalpha1-3)Manalpha1-6(Manalpha1-3)Manbeta	QKSKGIYZFBXTSY-SGGWLOBRSA-N	alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannose	C30H52O26	828.71830	InChI=1S/C30H52O26/c31-1-6-11(34)16(39)19(42)27(51-6)48-5-10-15(38)25(56-30-21(44)18(41)13(36)8(3-33)53-30)23(46)28(54-10)49-4-9-14(37)24(22(45)26(47)50-9)55-29-20(43)17(40)12(35)7(2-32)52-29/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27+,28+,29-,30-/m1/s1	alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man				pmid	22113616	19443021;	;formula	C30H52O26
chebi:70857				O-3-methylglutarylcarnitine		HFCPFJNSBPQJDP-UHFFFAOYSA-N	289.32480	CC(CC(O)=O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	C13H23NO6	InChI=1S/C13H23NO6/c1-9(5-11(15)16)6-13(19)20-10(7-12(17)18)8-14(2,3)4/h9-10H,5-8H2,1-4H3,(H-,15,16,17,18)	3-[(4-carboxy-3-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate		chebi:86486		hmdb	HMDB00552;	;pmid	22770225;	;formula	C13H23NO6
chebi:123451				2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-(2-pyridinylmethyl)acetamide		COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCC3=CC=CC=N3	InChI=1S/C22H28N4O5/c1-30-17-7-5-15(6-8-17)25-22(29)26-19-10-9-18(31-20(19)14-27)12-21(28)24-13-16-4-2-3-11-23-16/h2-8,11,18-20,27H,9-10,12-14H2,1H3,(H,24,28)(H2,25,26,29)/t18-,19+,20+/m0/s1	428.482	GEVYJHFWGQLEQA-XUVXKRRUSA-N	C22H28N4O5				lincs	LSM-34893;	;formula	C22H28N4O5
chebi:51471				9H-fluoren-9-yllithium		9H-fluoren-9-yllithium	AMYVJTAMFWGYHI-UHFFFAOYSA-N	C13H9Li	InChI=1S/C13H9.Li/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;/h1-9H;	[Li]C1c2ccccc2-c2ccccc12	172.15156				cas	881-04-9;	;beilstein	3128850;	;gmelin	51677;	;formula	C13H9Li
chebi:44128				3-nitro-N-[(2Z)-4-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2(5H)-ylidene]aniline		hydroxy(oxo)(3-{[(2Z)-4-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2(5H)-ylidene]amino}phenyl)ammonium	PLQVWKCQWFFUFJ-FCDQGJHFSA-N	3-nitro-N-[(2Z)-4-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2(5H)-ylidene]aniline	InChI=1S/C19H15N7O2/c27-26(28)17-6-2-5-16(10-17)23-19-21-8-7-18(24-19)15-4-1-3-14(9-15)11-25-13-20-12-22-25/h1-6,8-10,12-13H,7,11H2/b23-19+	373.36838	C19H15N7O2	[H]c1nc([H])n(n1)C([H])([H])c1c([H])c([H])c([H])c(c1[H])C1=N/C(/N=C([H])C1([H])[H])=N/c1c([H])c([H])c([H])c(c1[H])[N+]([O-])=O		chebi:48469		pdbechem	MTW;	;formula	C19H15N7O2
chebi:91943				N-[2-(tert-butylamino)-2-oxo-1-(3-pyridinyl)ethyl]-N-(4-tert-butylphenyl)-2-thiophenecarboxamide		C26H31N3O2S	InChI=1S/C26H31N3O2S/c1-25(2,3)19-11-13-20(14-12-19)29(24(31)21-10-8-16-32-21)22(18-9-7-15-27-17-18)23(30)28-26(4,5)6/h7-17,22H,1-6H3,(H,28,30)	CC(C)(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)C3=CC=CS3	449.610	RYEZRLQEBRCAQY-UHFFFAOYSA-N				lincs	LSM-1885;	;formula	C26H31N3O2S
chebi:92039				N-[4-[(4,6-dimethyl-2-pyrimidinyl)sulfamoyl]phenyl]-2-phenyl-4-quinolinecarboxamide		InChI=1S/C28H23N5O3S/c1-18-16-19(2)30-28(29-18)33-37(35,36)22-14-12-21(13-15-22)31-27(34)24-17-26(20-8-4-3-5-9-20)32-25-11-7-6-10-23(24)25/h3-17H,1-2H3,(H,31,34)(H,29,30,33)	509.581	C28H23N5O3S	CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=CC=C5)C	ZKZJBGVZECGCQS-UHFFFAOYSA-N				lincs	LSM-2019;	;formula	C28H23N5O3S
chebi:49267				bisanthene		InChI=1S/C28H14/c1-5-15-13-16-6-3-11-21-22-12-4-8-18-14-17-7-2-10-20-19(9-1)23(15)27(25(16)21)28(24(17)20)26(18)22/h1-14H	350.41076	c1cc2cc3cccc4c5cccc6cc7cccc8c(c1)c2c(c34)c(c78)c56	Bisanthen	RYQHWGXLBQHJST-UHFFFAOYSA-N	phenanthro[1,10,9,8-opqra]perylene	C28H14				cas	190-39-6;	;beilstein	2059422;	;formula	C28H14
chebi:9597				Tiliacorine		InChI=1S/C36H36N2O5/c1-37-11-9-22-17-31-32-19-24(22)27(37)15-20-5-7-29(39)25(13-20)26-14-21(6-8-30(26)40-3)16-28-34-23(10-12-38(28)2)18-33(41-4)35(42-31)36(34)43-32/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3/t27-,28-/m0/s1	C36H36N2O5	COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c5Oc6cc7CCN(C)[C@@H](Cc8ccc(O)c(c8)-c1c2)c7cc6Oc5c34	Tiliacorine	576.683	DQIJJKSVYLLDQW-NSOVKSMOSA-N				cas	27073-72-9;	;kegg	C09667;	;knapsack	C00001925;	;formula	C36H36N2O5
chebi:126702				LSM-38265		CIRYYAWURCKBQH-QGNCETNGSA-N	CN1C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC	InChI=1S/C29H35N3O5/c1-31-19-27-26(35-3)12-10-23(37-27)13-14-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23+,26-,27-/m1/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-38265;	;formula	C29H35N3O5
chebi:10275				(9Z,11E,13E)-octadeca-9,11,13-trienoic acid		9c11t13t-18:3	(9Z,11E,13E)-octadeca-9,11,13-trienoic acid	CUXYLFPMQMFGPL-WPOADVJFSA-N	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9-	CCCC\\C=C\\C=C\\C=C/CCCCCCCC(O)=O	alpha-eleostearic acid	ELA	c9,t11,t13-linolenic acid	(9Z,11E,13E)-Octadecatrienoic acid	alpha-Eleostearic acid	c9,t11,t13-CLnA	alpha-ELA	9-cis,11-trans,13-trans-octadecatrienoic acid	278.42960	elaeostearic acid	9c,11t,13t-CLnA	(9Z,11E,13E)-9,11,13-Octadecatrienoic acid	C18H30O2	alpha-ESA	(Z,E,E)-octadeca-9,11,13-trienoic acid	9cis,11trans,13trans-octadecatrienoic acid		chebi:38382		cas	506-23-0;	;kegg	C08315;	;formula	C18H30O2;	;lipid_maps_instance	LMFA01030147;	;beilstein	1726551;	;pmid	12396127;	;knapsack	C00001216;	;reaxys	1726551
chebi:94995				2,2-bis(hydroxymethyl)-1-azabicyclo[2.2.2]octan-3-one		C9H15NO3	InChI=1S/C9H15NO3/c11-5-9(6-12)8(13)7-1-3-10(9)4-2-7/h7,11-12H,1-6H2	RFBVBRVVOPAAFS-UHFFFAOYSA-N	185.221	C1CN2CCC1C(=O)C2(CO)CO		chebi:3992		lincs	LSM-6220;	;formula	C9H15NO3
chebi:86832				lignin cw compound-3018		InChI=1S/C28H32O10/c1-15(29)35-13-21-9-20-11-26(34-6)27(38-18(4)32)12-22(20)28(23(21)14-36-16(2)30)19-7-8-24(37-17(3)31)25(10-19)33-5/h7-8,10-12,21,23,28H,9,13-14H2,1-6H3	CC(=O)OCC1CC2=CC(=C(C=C2C(C=3C=CC(=C(C3)OC)OC(C)=O)C1COC(C)=O)OC(C)=O)OC	528.199547224	C28H32O10	ISYNGIHUXCEJCI-UHFFFAOYSA-N				formula	C28H32O10
chebi:62359				beta-D-Galf-(1->3)-alpha-D-Manp-OMe		methyl 3-O-beta-D-galactofuranosyl-beta-D-mannopyranoside	methyl beta-D-galactopyranosyl-(1->3)-alpha-D-mannopyranoside	356.32310	[H][C@]1(O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OC)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO	InChI=1S/C13H24O11/c1-21-12-9(20)11(6(17)5(3-15)22-12)24-13-8(19)7(18)10(23-13)4(16)2-14/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8-,9+,10+,11+,12+,13+/m1/s1	SJPKORZTWJPIRJ-DIKRJWEXSA-N	C13H24O11				reaxys	5087879;	;formula	C13H24O11;	;pmid	2426444
chebi:42843		chebi:42837	chebi:24369		glycinamide		Glycinamid	BEBCJVAWIBVWNZ-UHFFFAOYSA-N	2-aminoacetamide	NCC(N)=O	InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)	C2H6N2O	glycine amide	AMINOMETHYLAMIDE	74.08192		chebi:22475		beilstein	635783;	;drugbank	DB03636;	;pdbechem	GM1;	;formula	74.08192	C2H6N2O;	;cas	598-41-4
chebi:49305				5,6alpha-epoxy-5alpha-cholestan-3beta-ol		PRYIJAGAEJZDBO-ZEQHCUNVSA-N	5-alpha,6-alpha-Epoxycholestanol	InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1	5,6alpha-epoxy-5alpha-cholestan-3beta-ol	Cholesterol alpha-oxide	Cholesterol-alpha-epoxide	402.65294	5,6alpha epoxy-cholesterol	C27H46O2	[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H]4O[C@@]44C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	5,6alpha-Epoxy-5alpha-cholestan-3beta-ol	Cholesterol-5alpha,6alpha-epoxide		chebi:32955	chebi:36836		cas	1250-95-9;	;beilstein	89511;	;kegg	C15992;	;formula	C27H46O2;	;lipid_maps_instance	LMST01010011
chebi:46863				4-carboxypyridine-3-carboxylate		MUYSADWCWFFZKR-UHFFFAOYSA-M	4-carboxypyridine-3-carboxylate	OC(=O)c1ccncc1C([O-])=O	InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1	4-carboxynicotinate	C7H4NO4	166.11100		chebi:46862		gmelin	604446;	;formula	C7H4NO4
chebi:66339				UK-2A		MLGCATYQZVMGBG-DRHHIBKESA-N	C26H30N2O9	(3S,7R)-8-benzyl-3-{[(3-hydroxy-4-methoxypyridin-2-yl)carbonyl]amino}-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate	COc1ccnc(C(=O)N[C@H]2COC(=O)C(Cc3ccccc3)[C@@H](OC(=O)C(C)C)C(C)OC2=O)c1O	514.52440	InChI=1S/C26H30N2O9/c1-14(2)24(31)37-22-15(3)36-26(33)18(28-23(30)20-21(29)19(34-4)10-11-27-20)13-35-25(32)17(22)12-16-8-6-5-7-9-16/h5-11,14-15,17-18,22,29H,12-13H2,1-4H3,(H,28,30)/t15?,17?,18-,22-/m0/s1		chebi:35618	chebi:25000	chebi:29347		pmid	11560380	9031668	10048572	8784423	12760689	10580388;	;formula	C26H30N2O9;	;reaxys	8124863
chebi:60267		chebi:71480		N(omega)-(ADP-D-ribosyl)-L-arginine(1-)		Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)/p-1/t8-,9+,10+,12+,13+,14+,15+,18-,19+/m0/s1	C21H34N9O15P2	714.49350	N(omega)-(ADP-D-ribosyl)-L-arginine	IWVSYNGKNZFSSA-PTDVUUCPSA-M				formula	714.49350	C21H34N9O15P2
chebi:96283				N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide		514.639	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)C3=NC=CN=C3)[C@H](C)CO	InChI=1S/C26H34N4O5S/c1-18(2)7-6-8-21-9-10-25-23(13-21)35-24(16-29(5)26(32)22-14-27-11-12-28-22)19(3)15-30(20(4)17-31)36(25,33)34/h9-14,18-20,24,31H,7,15-17H2,1-5H3/t19-,20+,24+/m0/s1	C26H34N4O5S	ALBVOUUIQWHTKA-DCLXLUIPSA-N		chebi:37622		lincs	LSM-7662;	;formula	C26H34N4O5S
chebi:29506				ABT-773		C42H59N3O10	ABT-773	PENDGIOBPJLVBT-HMMOOPTJSA-N	InChI=1S/C42H59N3O10/c1-11-32-42(8)36(44-40(50)55-42)25(4)33(46)23(2)21-41(7,51-18-14-15-28-20-29-16-12-13-17-30(29)43-22-28)37(26(5)34(47)27(6)38(49)53-32)54-39-35(48)31(45(9)10)19-24(3)52-39/h12-17,20,22-27,31-32,35-37,39,48H,11,18-19,21H2,1-10H3,(H,44,50)/b15-14+/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,41+,42-/m1/s1	Cethromycin	Abbott-195773	CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C)OC\\C=C\\c1cnc2ccccc2c1	A-195773	765.934				cas	205110-48-1;	;kegg	D02391	C12020;	;formula	C42H59N3O10
chebi:64101				4-fluoro-N-\{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl\}benzamide		S14506	IFMQODYDAUKKEN-UHFFFAOYSA-N	InChI=1S/C24H26FN3O2/c1-30-21-10-7-18-3-2-4-23(22(18)17-21)28-15-13-27(14-16-28)12-11-26-24(29)19-5-8-20(25)9-6-19/h2-10,17H,11-16H2,1H3,(H,26,29)	COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1	S 14506	C24H26FN3O2	407.48050	S-14506	4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide		chebi:48851	chebi:22702		patent	US5143916;	;lincs	LSM-3034;	;pmid	11159702	8905325	10867965	11104831	7667330	7705455	20657759	11166326	8539317	19605522;	;formula	C24H26FN3O2;	;reaxys	8167507
chebi:103546				3-cyclohexyl-1-[[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		InChI=1S/C33H55N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24-,25-,30-/m1/s1	STZYNHZFNFWBAK-SFOWLQBLSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	C33H55N5O6	617.821		chebi:24995		lincs	LSM-14890;	;formula	C33H55N5O6
chebi:107740				1-(4-hydroxyphenyl)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrophenyl]-2-propen-1-one		CN1C=NN=C1SC2=C(C=C(C=C2)C=CC(=O)C3=CC=C(C=C3)O)[N+](=O)[O-]	PVHHKNYFQPGGSN-UHFFFAOYSA-N	InChI=1S/C18H14N4O4S/c1-21-11-19-20-18(21)27-17-9-3-12(10-15(17)22(25)26)2-8-16(24)13-4-6-14(23)7-5-13/h2-11,23H,1H3	C18H14N4O4S	382.395		chebi:23086		lincs	LSM-19117;	;formula	C18H14N4O4S
chebi:128214				[(1S)-7-methoxy-1'-thiophen-2-ylsulfonyl-1-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		COC1=CC2=C(C=C1)C3=C(N2)[C@H](NCC34CN(C4)S(=O)(=O)C5=CC=CS5)CO	InChI=1S/C19H21N3O4S2/c1-26-12-4-5-13-14(7-12)21-18-15(8-23)20-9-19(17(13)18)10-22(11-19)28(24,25)16-3-2-6-27-16/h2-7,15,20-21,23H,8-11H2,1H3/t15-/m1/s1	419.521	C19H21N3O4S2	ZNHZAGOVNITORJ-OAHLLOKOSA-N				lincs	LSM-39769;	;formula	C19H21N3O4S2
chebi:5856				Ibutilide		CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1	C20H36N2O3S	384.578	Ibutilide	ALOBUEHUHMBRLE-UHFFFAOYSA-N	InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3				cas	122647-31-8;	;kegg	D08060	C07753;	;formula	C20H36N2O3S
chebi:68113				Metachromin U		2-[2-(2,2-Dimethyl-6-methylenecyclohexyl)ethyl]-8-methoxy-2-methyl-2H-chromen-6-ol	OKZZLCIFQGFNCQ-UHFFFAOYSA-N	342.47180	COc1cc(O)cc2C=CC(C)(CCC3C(=C)CCCC3(C)C)Oc12	C22H30O3	InChI=1S/C22H30O3/c1-15-7-6-10-21(2,3)18(15)9-12-22(4)11-8-16-13-17(23)14-19(24-5)20(16)25-22/h8,11,13-14,18,23H,1,6-7,9-10,12H2,2-5H3				pmid	21513294;	;formula	C22H30O3
chebi:110923				N-[(3R,9S,10S)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C35H52N4O6	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	ZMTJRORPEDZKCY-QAZWXMQQSA-N	InChI=1S/C35H52N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-34(42)28-14-8-7-9-15-28)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)33(41)16-12-19-37(4)5/h7-9,14-15,17-18,21,25-27,32,40H,10-13,16,19-20,22-24H2,1-6H3,(H,36,42)/t25-,26-,27+,32+/m0/s1	624.812		chebi:24995		lincs	LSM-22367;	;formula	C35H52N4O6
chebi:65387				allanxanthone C		3-hydroxyapetalinone C	CC(C)=CCc1c(O)cc2oc3C=C(O)C(=O)C(CC=C(C)C)(CC=C(C)C)c3c(=O)c2c1O	InChI=1S/C28H32O6/c1-15(2)7-8-18-19(29)13-21-23(25(18)31)26(32)24-22(34-21)14-20(30)27(33)28(24,11-9-16(3)4)12-10-17(5)6/h7,9-10,13-14,29-31H,8,11-12H2,1-6H3	3,6,8-trihydroxy-1,1,7-tris(3-methylbut-2-en-1-yl)-1H-xanthene-2,9-dione	QEJCXVUCARKGSY-UHFFFAOYSA-N	C28H32O6	464.55010		chebi:51149		pmid	16394561	21138552	19053018	17244407;	;formula	C28H32O6;	;reaxys	10311273
chebi:111590				4,4,4-trifluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		RKPQTFDXIVHBLJ-RHGYRFJNSA-N	InChI=1S/C28H35F3N4O6/c1-17-14-35(18(2)16-36)26(38)22-13-20(32-25(37)11-12-28(29,30)31)7-10-23(22)41-24(17)15-34(3)27(39)33-19-5-8-21(40-4)9-6-19/h5-10,13,17-18,24,36H,11-12,14-16H2,1-4H3,(H,32,37)(H,33,39)/t17-,18+,24-/m0/s1	C28H35F3N4O6	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO	580.597				lincs	LSM-23004;	;formula	C28H35F3N4O6
chebi:119191				LSM-30640		486.603	InChI=1S/C30H34N2O4/c1-21-17-32(22(2)19-33)30(35)27-16-10-9-15-26(27)25-14-8-7-13-24(25)20-36-28(21)18-31(3)29(34)23-11-5-4-6-12-23/h4-16,21-22,28,33H,17-20H2,1-3H3/t21-,22-,28-/m1/s1	C30H34N2O4	QXIWLMKZHSHPSY-DQCZWYHMSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=CC=C4)[C@H](C)CO		chebi:22702		lincs	LSM-30640;	;formula	C30H34N2O4
chebi:103553				N-[(3S,9R,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4	InChI=1S/C36H45N3O6/c1-25-22-39(26(2)24-40)36(43)31-21-30(37-34(41)28-14-7-5-8-15-28)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-38(4)35(42)29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,40H,11-13,20,22-24H2,1-4H3,(H,37,41)/t25-,26-,27+,33+/m1/s1	C36H45N3O6	615.760	ZQNJSJYLLBSSCW-ZLFFOLKFSA-N		chebi:24995		lincs	LSM-14897;	;formula	C36H45N3O6
chebi:127793				4-chloro-N-[(3R,9S,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		ORTMWWQHMCADOR-ZHBPACGQSA-N	C35H44Cl3N3O6S	741.167	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl	InChI=1S/C35H44Cl3N3O6S/c1-23-19-41(24(2)22-42)35(43)30-18-28(39-48(44,45)29-12-9-27(36)10-13-29)11-15-33(30)47-25(3)7-5-6-16-46-34(23)21-40(4)20-26-8-14-31(37)32(38)17-26/h8-15,17-18,23-25,34,39,42H,5-7,16,19-22H2,1-4H3/t23-,24+,25-,34-/m1/s1		chebi:24995		lincs	LSM-39349;	;formula	C35H44Cl3N3O6S
chebi:129488				(6S,7S,8R)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-(1-oxo-2-phenylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C26H28N2O3/c1-18(2)8-9-19-10-12-21(13-11-19)26-22-15-27(16-25(31)28(22)23(26)17-29)24(30)14-20-6-4-3-5-7-20/h3-7,10-13,18,22-23,26,29H,14-17H2,1-2H3/t22-,23+,26+/m1/s1	416.513	QLTLHCXYXFRUOC-UMFSSWHCSA-N	C26H28N2O3	CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CC4=CC=CC=C4				lincs	LSM-41039;	;formula	C26H28N2O3
chebi:119679				(2R,3S)-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		SHRVDEFCKQVYRH-KSMMKXTCSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@H]1CNC)[C@H](C)CO	C21H26FN3O3	InChI=1S/C21H26FN3O3/c1-13-11-25(14(2)12-26)21(27)17-8-15(16-6-4-5-7-18(16)22)9-24-20(17)28-19(13)10-23-3/h4-9,13-14,19,23,26H,10-12H2,1-3H3/t13-,14+,19-/m0/s1	387.449				lincs	LSM-31124;	;formula	C21H26FN3O3
chebi:95094				3-chloro-N-[1-[[2-(dimethylamino)-1-oxoethyl]amino]-3-[4-[8-(1-hydroxyethyl)-2-imidazo[1,2-a]pyridinyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide		592.129	C32H38ClN5O4	WHMXDBPHBVLYRC-UHFFFAOYSA-N	InChI=1S/C32H38ClN5O4/c1-20(2)42-29-13-12-24(16-27(29)33)32(41)35-25(17-34-30(40)19-37(4)5)15-22-8-10-23(11-9-22)28-18-38-14-6-7-26(21(3)39)31(38)36-28/h6-14,16,18,20-21,25,39H,15,17,19H2,1-5H3,(H,34,40)(H,35,41)	CC(C)OC1=C(C=C(C=C1)C(=O)NC(CC2=CC=C(C=C2)C3=CN4C=CC=C(C4=N3)C(C)O)CNC(=O)CN(C)C)Cl		chebi:22475		lincs	LSM-6349;	;formula	C32H38ClN5O4
chebi:114861				2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]thio]-N-(9-ethyl-3-carbazolyl)acetamide		C25H24N6O2S	472.564	GJNVYCCWYGSTRP-UHFFFAOYSA-N	InChI=1S/C25H24N6O2S/c1-3-30-21-7-5-4-6-19(21)20-14-17(10-13-22(20)30)27-23(32)15-34-25-29-28-24(31(25)26)16-8-11-18(33-2)12-9-16/h4-14H,3,15,26H2,1-2H3,(H,27,32)	CCN1C2=C(C=C(C=C2)NC(=O)CSC3=NN=C(N3N)C4=CC=C(C=C4)OC)C5=CC=CC=C51				lincs	LSM-26323;	;formula	C25H24N6O2S
chebi:114877				N-[[[(2,4-dichlorophenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]-2,2-dimethylpropanamide		PARYXWHDTYLTQP-UHFFFAOYSA-N	348.250	CC(C)(C)C(=O)NC(=S)NNC(=O)C1=C(C=C(C=C1)Cl)Cl	C13H15Cl2N3O2S	InChI=1S/C13H15Cl2N3O2S/c1-13(2,3)11(20)16-12(21)18-17-10(19)8-5-4-7(14)6-9(8)15/h4-6H,1-3H3,(H,17,19)(H2,16,18,20,21)				lincs	LSM-26339;	;formula	C13H15Cl2N3O2S
chebi:131139				LSM-42687		CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C=CC)[C@H]2N1CC4=CC(=CC=C4)F)CO.CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C=CC)[C@H]2N1CC4=CC(=CC=C4)F)CO	C50H60F2N6O6	InChI=1S/2C25H30FN3O3/c2*1-3-6-17-9-10-21-22-19(14-28(21)25(17)32)20(15-30)23(24(31)27-11-4-2)29(22)13-16-7-5-8-18(26)12-16/h2*3,5-10,12,19-20,22-23,30H,4,11,13-15H2,1-2H3,(H,27,31)/t2*19-,20-,22+,23-/m11/s1	JKVQERWUMACQKR-RMMWBGDJSA-N	879.047		chebi:22475		lincs	LSM-42687;	;formula	C50H60F2N6O6
chebi:92983				N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-4-quinazolinamine		InChI=1S/C23H19N3O3/c1-27-18-4-2-3-16(10-18)17-6-7-20-19(11-17)23(26-13-25-20)24-12-15-5-8-21-22(9-15)29-14-28-21/h2-11,13H,12,14H2,1H3,(H,24,25,26)	ACHRAKKJEPOMKJ-UHFFFAOYSA-N	385.416	COC1=CC=CC(=C1)C2=CC3=C(C=C2)N=CN=C3NCC4=CC5=C(C=C4)OCO5	C23H19N3O3				lincs	LSM-3248;	;formula	C23H19N3O3
chebi:62765				beta-D-glucosyl crocetin		InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/m1/s1	crocetin mono(beta-D-glucosyl) ester	1-O-[(2E,4E,6E,8E,10E,12E,14E)-15-carboxy-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoyl]-beta-D-glucopyranose	crocetin beta-D-glucosyl ester	CC(\\C=C\\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	all-trans-crocetin mono(beta-D-glucosyl) ester	490.54280	trans-crocetin beta-D-glucosyl ester	crocetin beta-D-glucopyranosyl ester	C26H34O9	ZVGODNZUEWDIPM-YXRLTKITSA-N		chebi:36244	chebi:22798		metacyc	CPD-8663;	;reaxys	7783234;	;formula	C26H34O9;	;pmid	15605174
chebi:132583				monooctyl phthalate		Hydrogen octyl phthalate	Phthalic acid, monooctyl ester	1,2-Benzenedicarboxylic acid, monooctyl ester	C16H22O4	InChI=1S/C16H22O4/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18)	mono-n-octyl phthalate	PKIYFBICNICNGJ-UHFFFAOYSA-N	Octyl hydrogen phthalate	2-(Octyloxycarbonyl)benzoic acid	Phthalic acid, octyl ester	C1(=CC=CC=C1C(=O)OCCCCCCCC)C(=O)O	278.344		chebi:132610		cas	5393-19-1;	;pmid	25959523	26362861	26878646	25496010	26798652;	;formula	C16H22O4;	;reaxys	2280185
chebi:107604				(2S)-1-(2-fluorophenyl)sulfonyl-2-pyrrolidinecarboxylic acid 1,3-benzothiazol-2-ylmethyl ester		420.481	InChI=1S/C19H17FN2O4S2/c20-13-6-1-4-10-17(13)28(24,25)22-11-5-8-15(22)19(23)26-12-18-21-14-7-2-3-9-16(14)27-18/h1-4,6-7,9-10,15H,5,8,11-12H2/t15-/m0/s1	C19H17FN2O4S2	C1C[C@H](N(C1)S(=O)(=O)C2=CC=CC=C2F)C(=O)OCC3=NC4=CC=CC=C4S3	XAUDRYNVUQQMSZ-HNNXBMFYSA-N		chebi:46874		lincs	LSM-18960;	;formula	C19H17FN2O4S2
chebi:97962				LSM-9341		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)C5=CC=CC=C5N2C)[C@@H](C)CO	C34H39N3O5	LTECXWQWCPQLLD-DUELTEGESA-N	InChI=1S/C34H39N3O5/c1-22-17-37(23(2)20-38)33(39)32-31(28-14-7-8-15-29(28)36(32)4)27-13-6-5-11-26(27)21-42-30(22)19-35(3)18-24-10-9-12-25(16-24)34(40)41/h5-16,22-23,30,38H,17-21H2,1-4H3,(H,40,41)/t22-,23+,30-/m1/s1	569.692		chebi:46867		lincs	LSM-9341;	;formula	C34H39N3O5
chebi:77261				6-deoxy-6-sulfo-D-fructofuranose		6-deoxy-6-sulphofructose	OCC1(O)O[C@H](CS(O)(=O)=O)[C@@H](O)[C@@H]1O	6-deoxy-6-sulfo-D-fructofuranose	C6H12O8S	244.22000	6-deoxy-6-sulfofructose	QTQNAYQDKCBJTC-VRPWFDPXSA-N	InChI=1S/C6H12O8S/c7-2-6(10)5(9)4(8)3(14-6)1-15(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/t3-,4-,5+,6?/m1/s1	6-sulfofructose		chebi:38029		metacyc	CPD-16501;	;formula	C6H12O8S;	;pmid	24463506
chebi:57468				7(S),8(S)-DiHODE(1-)		(7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoate	C18H31O4	InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/p-1/b7-6-,13-10-/t16-,17-/m0/s1	7(S),8(S)-DiHODE anion	CCCCC\\C=C/C\\C=C/[C@H](O)[C@@H](O)CCCCCC([O-])=O	NMONGVDUESEHOK-MPOZZNMKSA-M	311.43630		chebi:131860	chebi:36059		pmid	9694817	8662736	8117115;	;formula	C18H31O4
chebi:39980				3-HYDROXYPENTANEDIOIC ACID		[H]OC(=O)C([H])([H])C([H])(O[H])C([H])([H])C(=O)O[H]	148.11402	InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)	3-Hydroxy-glutarate	C5H8O5	3-Hydroxyglutarate	3-Hydroxy-glutaric acid	3-hydroxypentanedioic acid	3-HYDROXYPENTANEDIOIC ACID	ZQHYXNSQOIDNTL-UHFFFAOYSA-N		chebi:61355		pdbechem	3HG;	;hmdb	HMDB00428;	;formula	C5H8O5;	;cas	638-18-6;	;pmid	14693719	14598231	15505388	10604139	16055049	16573641	1986098	10066389;	;metacyc	R-2-HYDROXYGLUTARATE
chebi:99614				1-[(2S,3R,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-3-propan-2-ylurea		CC(C)NC(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CCN	InChI=1S/C12H25N3O3/c1-8(2)14-12(17)15-10-4-3-9(5-6-13)18-11(10)7-16/h8-11,16H,3-7,13H2,1-2H3,(H2,14,15,17)/t9-,10-,11-/m1/s1	259.346	RKCCKXKETMZMSY-GMTAPVOTSA-N	C12H25N3O3				lincs	LSM-10993;	;formula	C12H25N3O3
chebi:40112				3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-6-methyl-1,3-dihydro-2H-pyrrolo[2,3-d]pyrimidin-2-one		3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-6-METHYL-1,3-DIHYDRO-2H-PYRROLO[2,3-D]PYRIMIDIN-2-ONE	VOKZMFPBFFRNPZ-IVZWLZJFSA-N	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])c2c([H])c(nc2n([H])c1=O)C([H])([H])[H]	345.24522	C12H16N3O7P	3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-methyl-1,3-dihydro-2H-pyrrolo[2,3-d]pyrimidin-2-one	InChI=1S/C12H16N3O7P/c1-6-2-7-4-15(12(17)14-11(7)13-6)10-3-8(16)9(22-10)5-21-23(18,19)20/h2,4,8-10,16H,3,5H2,1H3,(H,13,14,17)(H2,18,19,20)/t8-,9+,10+/m0/s1				pdbechem	4PD;	;formula	C12H16N3O7P
chebi:81292				Tenitramine		[O-][N+](=O)OCCN(CCO[N+]([O-])=O)CCN(CCO[N+]([O-])=O)CCO[N+]([O-])=O	416.29880	DLDKCSIJFIPYRK-UHFFFAOYSA-N	C10H20N6O12	InChI=1S/C10H20N6O12/c17-13(18)25-7-3-11(4-8-26-14(19)20)1-2-12(5-9-27-15(21)22)6-10-28-16(23)24/h1-10H2				cas	21946-79-2;	;kegg	C17719;	;formula	C10H20N6O12
chebi:94613				5,5-dimethyloxazolidine-2,4-dione		CC1(C(=O)NC(=O)O1)C	InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8)	C5H7NO3	129.114	JYJFNDQBESEHJQ-UHFFFAOYSA-N				lincs	LSM-5546;	;formula	C5H7NO3
chebi:83946				N-acyl-L-alanine		C[C@H](NC([*])=O)C(O)=O	116.09530	C4H6NO3R		chebi:48927		formula	C4H6NO3R
chebi:120772				2-[(1-acetyl-3-indolyl)amino]benzoic acid		CQYUJQLWWXSHEK-UHFFFAOYSA-N	InChI=1S/C17H14N2O3/c1-11(20)19-10-15(12-6-3-5-9-16(12)19)18-14-8-4-2-7-13(14)17(21)22/h2-10,18H,1H3,(H,21,22)	294.305	C17H14N2O3	CC(=O)N1C=C(C2=CC=CC=C21)NC3=CC=CC=C3C(=O)O		chebi:22495		lincs	LSM-32214;	;formula	C17H14N2O3
chebi:97154				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]cyclopropanecarboxamide		C17H28N4O3	TWVDNKQJDYICCW-OFQRWUPVSA-N	336.430	InChI=1S/C17H28N4O3/c1-11(2)15-9-21(20-19-15)8-7-13-5-6-14(16(10-22)24-13)18-17(23)12-3-4-12/h9,11-14,16,22H,3-8,10H2,1-2H3,(H,18,23)/t13-,14-,16+/m0/s1	CC(C)C1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3CC3				lincs	LSM-8533;	;formula	C17H28N4O3
chebi:72313				pasireotide aspartate		1313.41160	InChI=1S/C58H66N10O9.2C4H7NO4/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45;2*5-2(4(8)9)1-3(6)7/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72);2*2H,1,5H2,(H,6,7)(H,8,9)/t43-,46+,47+,48-,49+,50+,51+;2*2-/m100/s1	SOM230	N[C@@H](CC(O)=O)C(O)=O.N[C@@H](CC(O)=O)C(O)=O.NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)OC(=O)NCCN)c1ccccc1	Pasireotide diaspartate	cyclo[(2S)-2-phenylglycyl-D-tryptophyl-L-lysyl-O-benzyl-L-tyrosyl-L-phenylalanyl-(4R)-4-{[(2-aminoethyl)carbamoyl]oxy}-L-prolyl] bis-(L-aspartate)	Signifor	NEEFMPSSNFRRNC-HQUONIRXSA-N	C66H80N12O17	cyclo[(2S)-2-phenylglycyl-D-tryptophyl-6-azaniumyl-L-norleucyl-O-benzyl-L-tyrosyl-L-phenylalanyl-(4R)-4-{[(2-ammonioethyl)carbamoyl]oxy}-L-prolyl] bis[(2S)-2-azaniumylsuccinate]				wikipedia	Pasireotide;	;pmid	22960304	21042045	21673137	19910453	21532334	23102680	21525729	22634958	22807497	20643121	22573933;	;formula	C66H80N12O17
chebi:91441				[4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-(1-piperazinyl)methanone		YYLKKYCXAOBSRM-UHFFFAOYSA-N	InChI=1S/C20H20N4O/c25-20(24-13-11-21-12-14-24)16-8-5-15(6-9-16)7-10-19-17-3-1-2-4-18(17)22-23-19/h1-10,21H,11-14H2,(H,22,23)	C1CN(CCN1)C(=O)C2=CC=C(C=C2)C=CC3=NNC4=CC=CC=C43	332.400	C20H20N4O				lincs	LSM-1193;	;formula	C20H20N4O
chebi:109609				N-[3-chloro-4-(1-pyrrolidinyl)phenyl]-2-nitrobenzamide		C1CCN(C1)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3[N+](=O)[O-])Cl	345.781	YXKXHGQWYNXLGM-UHFFFAOYSA-N	InChI=1S/C17H16ClN3O3/c18-14-11-12(7-8-16(14)20-9-3-4-10-20)19-17(22)13-5-1-2-6-15(13)21(23)24/h1-2,5-8,11H,3-4,9-10H2,(H,19,22)	C17H16ClN3O3		chebi:22702		lincs	LSM-21037;	;formula	C17H16ClN3O3
chebi:90769				3-(beta-D-galactosyl)monooctanoyl-sn-glycerol		380.4306	O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC[C@@H](CO*)O*)O)O)O)CO	octanoyl-3-(beta-D-galactosyl)-sn-glycerol	monooctanoyl-3-(beta-D-galactosyl)-sn-glycerol	C17H32O9				formula	C17H32O9
chebi:93696				[4-[2-(4-bromophenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-(3-furanyl)methanone		528.400	C27H22BrN5O2	InChI=1S/C27H22BrN5O2/c28-22-8-6-20(7-9-22)24-16-25-29-23(19-4-2-1-3-5-19)17-26(33(25)30-24)31-11-13-32(14-12-31)27(34)21-10-15-35-18-21/h1-10,15-18H,11-14H2	DTRSQRHAUIQIPB-UHFFFAOYSA-N	C1CN(CCN1C2=CC(=NC3=CC(=NN32)C4=CC=C(C=C4)Br)C5=CC=CC=C5)C(=O)C6=COC=C6				lincs	LSM-4179;	;formula	C27H22BrN5O2
chebi:27635		chebi:726	chebi:19118		11-cis-dehydroretinal		InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13+	C20H26O	QHNVWXUULMZJKD-IOUUIBBYSA-N	CC(\\C=C/C=C(C)/C=C/C1=C(C)C=CCC1(C)C)=C/C=O	282.421	11-cis-Dehydroretinal	11-cis-dehydroretinal		chebi:26534		kegg	C05919;	;formula	C20H26O
chebi:21371		chebi:44372		L-phenylalanine amide		phenylalaninamide	Phe-NH2	phenylalanine amide	PheNH2	L-phenylalaninamide	InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1	N[C@@H](Cc1ccccc1)C(N)=O	164.20440	H-Phe-NH2	OBSIQMZKFXFYLV-QMMMGPOBSA-N	(S)-2-amino-3-phenylpropanamide	C9H12N2O	L-Phe-NH2		chebi:22475		cas	5241-58-7;	;pdbechem	NFA;	;pmid	455643	448749	12862373	18323628	2653820;	;formula	C9H12N2O	164.20440;	;reaxys	2091704
chebi:85275				(3E)-phycocyanobilin(2-)		InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7+,26-13-,27-14-,29-15-/t19-/m1/s1	CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(\\C=C2/N=C(/C=C3\\NC(=O)[C@H](C)\\C\\3=C/C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C	584.66320	(2R,3E)-phycocyanobilin	C33H36N4O6	XAVVMXGLKJSJDU-GQEYZBMCSA-L		chebi:28965		metacyc	CPD-17222;	;formula	C33H36N4O6;	;pmid	17726096
chebi:90776				11-oxo-ETE		C20H30O3	318.451	InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16-13+	(5Z,8Z,12E,14Z)-11-oxoicosatetraenoic acid	(5Z,8Z,12E,14Z)-11-oxoicosa-5,8,12,14-tetraenoic acid	(5Z,8Z,12E,14Z)-11-oxoeicosatetraenoic acid	SFIBXKABWRNYKQ-RLZWZWKOSA-N	C(CCC/C=C\\C/C=C\\CC(/C=C/C=C\\CCCCC)=O)(=O)O	11-KETE		chebi:61704		pmid	21916491	23945567;	;formula	C20H30O3;	;reaxys	19190344
chebi:33778				galactonates				chebi:33760		
chebi:79066				4-O-beta-D-glucosyl-trans-4-coumarate		325.29120	LJFYQZQUAULRDF-FDGSXQGBSA-M	InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-3+/t10-,12-,13+,14-,15-/m1/s1	(2E)-3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoate	C15H17O8	4-O-beta-D-glucosyl-trans-4-coumarate	(2E)-3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylate	OC[C@H]1O[C@@H](Oc2ccc(\\C=C\\C([O-])=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	4-O-beta-D-glucosyl-4-hydroxycinnamate		chebi:47893		metacyc	CPD-457;	;formula	C15H17O8
chebi:22211				aconitic acid		3-carboxy-2-pentenedioic acid	achilleic acid	equisetic acid	GTZCVFVGUGFEME-UHFFFAOYSA-N	C6H6O6	prop-1-ene-1,2,3-tricarboxylic acid	InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)	1-propene-1,2,3-tricarboxylic acid	citridic acid	OC(=O)CC(=CC(O)=O)C(O)=O	174.10824		chebi:27093		wikipedia	Aconitic_acid;	;cas	499-12-7;	;formula	C6H6O6;	;gmelin	185280;	;beilstein	1725828;	;pmid	24710945	24702026	25011271;	;reaxys	1725828
chebi:113282				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide		GKHFKOWAUNRHGL-JQVVWYNYSA-N	C23H35N5O5S	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)N=N2)[C@H](C)CO	493.621	InChI=1S/C23H35N5O5S/c1-17-7-5-8-21(11-17)34(31,32)26(4)14-22-18(2)12-28(19(3)15-29)23(30)9-6-10-27-13-20(16-33-22)24-25-27/h5,7-8,11,13,18-19,22,29H,6,9-10,12,14-16H2,1-4H3/t18-,19+,22-/m0/s1		chebi:24995		lincs	LSM-24693;	;formula	C23H35N5O5S
chebi:488385				alcuronium bromide		(1R,3aR,9Z,10S,11aS,12R,14aR,19aS,20Z,20bS,21S,22aS,23E,26E)-23,26-bis(2-hydroxyethylidene)-1,12-di(prop-2-en-1-yl)-1,2,3,10,11,11a,12,13,14,21,22,22a-dodecahydro-19aH,20bH-1,21:10,12-diethanodipyrrolo[3,2-f:3,2-f'][1,5]diazocino[3,2,1-jk:7,6,5-j'k']dicarbazole-1,12-diium dibromide	C44H50Br2N4O2	BXTUHNWXQLWICJ-GKLGUMFISA-L	bromuro de alcuronic	alcuronium dibromide	bromure d'alcuronium	N,N'-diallylnortoxiferinium dibromide	826.70100	[Br-].[Br-].[H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\\C1=C\\CO)c1ccccc1N1\\C=C3\\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\\C5=C\\CO)c5ccccc5N(\\C=C2/[C@@]41[H])[C@@]37[H]	InChI=1S/C44H50N4O2.2BrH/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49;;/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2;2*1H/q+2;;/p-2/b29-13-,30-14-,33-25-,34-26-;;/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-;;/m0../s1	diallylnortoxiferine dibromide				formula	C44H50Br2N4O2
chebi:32527				D-histidinium(2+)		InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2/t5-/m1/s1	HNDVDQJCIGZPNO-RXMQYKEDSA-P	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(O)=O	D-histidine dication	C6H11N3O2	D-histidinium(2+)	D-histidinediium	4-[(2R)-2-ammonio-2-carboxyethyl]-1H-imidazol-3-ium	157.17056		chebi:32532		formula	C6H11N3O2
chebi:60564				felypressin		felypressine	PLV-2	NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O	1040.21900	InChI=1S/C46H65N13O11S2/c47-18-8-7-14-29(40(64)52-23-38(51)62)54-45(69)35-15-9-19-59(35)46(70)34-25-72-71-24-28(48)39(63)55-31(20-26-10-3-1-4-11-26)43(67)56-32(21-27-12-5-2-6-13-27)42(66)53-30(16-17-36(49)60)41(65)57-33(22-37(50)61)44(68)58-34/h1-6,10-13,28-35H,7-9,14-25,47-48H2,(H2,49,60)(H2,50,61)(H2,51,62)(H,52,64)(H,53,66)(H,54,69)(H,55,63)(H,56,67)(H,57,65)(H,58,68)/t28-,29-,30-,31-,32-,33-,34-,35-/m0/s1	felipresina	felypressin	felypressinum	2-(L-phenylalanine)-8-L-lysinevasopressin	SFKQVVDKFKYTNA-DZCXQCEKSA-N	1-{[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-lysylglycinamide	C46H65N13O11S2	L-cysteinyl-L-phenylalanyl-L-phenylalanyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-lysylglycinamide cyclic (1-6)disulfide	Phe(2)-Lys(8)-vasopressin		chebi:24533		kegg	D04137;	;formula	C46H65N13O11S2;	;drugbank	DB00093;	;cas	56-59-7;	;patent	GB928607	US3232923;	;reaxys	13260124
chebi:120576				LSM-32019		COC1=CC(=C(C=C1)OC)N=CC2C(=O)OC3(CCCCC3)OC2=O	FHUJLXGEEYYMNZ-UHFFFAOYSA-N	InChI=1S/C18H21NO6/c1-22-12-6-7-15(23-2)14(10-12)19-11-13-16(20)24-18(25-17(13)21)8-4-3-5-9-18/h6-7,10-11,13H,3-5,8-9H2,1-2H3	347.363	C18H21NO6		chebi:51681		lincs	LSM-32019;	;formula	C18H21NO6
chebi:20462				4-oxahomoadamantan-5-one		166.21696	O=C1OC2CC3CC(C2)CC1C3	C10H14O2	ZSCDRSWJZRRPGN-UHFFFAOYSA-N	4-oxatricyclo[4.3.1.1(3,8)]undecan-5-one	InChI=1S/C10H14O2/c11-10-8-2-6-1-7(3-8)5-9(4-6)12-10/h6-9H,1-5H2		chebi:50239		beilstein	1239973;	;cas	21898-84-0;	;formula	C10H14O2
chebi:96760				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)N=N2)[C@@H](C)CO	InChI=1S/C22H33N5O5S/c1-17-12-27(18(2)15-28)22(29)10-7-11-26-13-19(23-24-26)16-32-21(17)14-25(3)33(30,31)20-8-5-4-6-9-20/h4-6,8-9,13,17-18,21,28H,7,10-12,14-16H2,1-3H3/t17-,18+,21+/m1/s1	C22H33N5O5S	BDEMCWTZQNVVEU-LQWHRVPQSA-N	479.595		chebi:24995		lincs	LSM-8139;	;formula	C22H33N5O5S
chebi:111290				3-[(4-chlorophenyl)methylthio]-6-(2-furanyl)pyridazine		C1=COC(=C1)C2=NN=C(C=C2)SCC3=CC=C(C=C3)Cl	C15H11ClN2OS	302.780	LPPBUZPLSGDYOL-UHFFFAOYSA-N	InChI=1S/C15H11ClN2OS/c16-12-5-3-11(4-6-12)10-20-15-8-7-13(17-18-15)14-2-1-9-19-14/h1-9H,10H2		chebi:35683		lincs	LSM-22746;	;formula	C15H11ClN2OS
chebi:131500				(3R,4S)-BW 245C		InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)/t15-,16+/m0/s1	7-{(4S)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2,5-dioxoimidazolidin-4-yl}heptanoic acid	C(CN1C(NC([C@@H]1CCCCCCC(O)=O)=O)=O)[C@H](C2CCCCC2)O	368.469	C19H32N2O5	ZIDQIOZJEJFMOH-JKSUJKDBSA-N	(R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid		chebi:131502		cas	72880-75-2;	;reaxys	964619;	;formula	C19H32N2O5
chebi:30811				tetrachloroferrate(1-)		197.65580	tetrachloridoferrate(III)	[FeCl4](-)	HCQLFHJKDCJBSQ-UHFFFAOYSA-J	tetrachloridoferrate(1-)	FeCl4(-)	Cl[Fe-](Cl)(Cl)Cl	InChI=1S/4ClH.Fe/h4*1H;/q;;;;+3/p-4	Cl4Fe				gmelin	26231;	;molbase	223;	;formula	Cl4Fe
chebi:59009				piroctone		1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2(1H)-pyridone	InChI=1S/C14H23NO2/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5/h6,8,11,17H,7,9H2,1-5H3	piroctonum	237.33790	piroctone	piroctona	1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2(1H)-one	OIQJEQLSYJSNDS-UHFFFAOYSA-N	CC(Cc1cc(C)cc(=O)n1O)CC(C)(C)C	C14H23NO2		chebi:23445	chebi:87130		cas	50650-76-5;	;beilstein	1531677;	;kegg	D05504;	;reaxys	1531677;	;formula	C14H23NO2
chebi:72175				phosphatidylserine O-30:6(1-)		PS(O-30:6)	phosphatidylserine(O-30:6)	PS O-30:6	680.8287	C36H59NO9P	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C36H59NO9P
chebi:121475				5-[2-(4-fluoroanilino)ethenyl]-3-(methylthio)-4-isothiazolecarbonitrile		C13H10FN3S2	SDAFHXWDHYZMQF-UHFFFAOYSA-N	CSC1=NSC(=C1C#N)C=CNC2=CC=C(C=C2)F	291.370	InChI=1S/C13H10FN3S2/c1-18-13-11(8-15)12(19-17-13)6-7-16-10-4-2-9(14)3-5-10/h2-7,16H,1H3		chebi:35683		lincs	LSM-32918;	;formula	C13H10FN3S2
chebi:102995				1-(2,5-difluorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		490.544	C25H32F2N4O4	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C)C	AKULYVRZEMKLJR-PXAQALGRSA-N	InChI=1S/C25H32F2N4O4/c1-15-12-30(3)16(2)14-35-22-11-18(7-8-19(22)24(32)31(4)13-23(15)34-5)28-25(33)29-21-10-17(26)6-9-20(21)27/h6-11,15-16,23H,12-14H2,1-5H3,(H2,28,29,33)/t15-,16+,23-/m0/s1		chebi:24995		lincs	LSM-14341;	;formula	C25H32F2N4O4
chebi:91390				N-(3-chlorophenyl)-3-[[3,5-dimethyl-4-[(4-methyl-1-piperazinyl)-oxomethyl]-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide		FPYJSJDOHRDAMT-UHFFFAOYSA-N	C28H30ClN5O4S	CC1=C(NC(=C1C(=O)N2CCN(CC2)C)C)C=C3C4=C(C=CC(=C4)S(=O)(=O)N(C)C5=CC(=CC=C5)Cl)NC3=O	568.089	InChI=1S/C28H30ClN5O4S/c1-17-25(30-18(2)26(17)28(36)34-12-10-32(3)11-13-34)16-23-22-15-21(8-9-24(22)31-27(23)35)39(37,38)33(4)20-7-5-6-19(29)14-20/h5-9,14-16,30H,10-13H2,1-4H3,(H,31,35)		chebi:35358		lincs	LSM-1119;	;formula	C28H30ClN5O4S
chebi:132845				(Z)-hex-3-en-1-yl methyl carbonate		158.195	InChI=1S/C8H14O3/c1-3-4-5-6-7-11-8(9)10-2/h4-5H,3,6-7H2,1-2H3/b5-4-	cis-3-hexenyl methyl carbonate	cis-hex-3-en-1-yl methyl carbonate	CC/C=C\\CCOC(OC)=O	BLOXMGXSDAAJGX-PLNGDYQASA-N	C8H14O3	(3Z)-hex-3-en-1-yl methyl carbonate		chebi:46722		cas	67633-96-9;	;reaxys	11333065;	;formula	C8H14O3
chebi:58921				N-acyl-L-homoserinate		145.11340	C5H7NO4R	OCC[C@H](NC([*])=O)C([O-])=O		chebi:58947		formula	C5H7NO4R
chebi:63252				2-oxepin-2(3H)-ylideneacetyl-CoA(4-)		InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b17-12-/t18-,22-,23-,24+,28-/m1/s1	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C1\\CC=CC=CO1	897.63400	2-oxepin-2(3H)-ylideneacetyl-CoA	C29H38N7O18P3S	oxepin-CoA(4-)	ZQZCWPBSHHYCMM-BETJHJQZSA-J	2-oxepin-2(3H)-ylideneacetyl-CoA tetraanion	oxepin-CoA tetraanion		chebi:58342		formula	C29H38N7O18P3S
chebi:110932				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		576.750	InChI=1S/C29H44N4O6S/c1-21-17-33(22(2)20-34)29(35)26-16-25(31-40(5,36)37)9-10-27(26)39-23(3)8-6-7-15-38-28(21)19-32(4)18-24-11-13-30-14-12-24/h9-14,16,21-23,28,31,34H,6-8,15,17-20H2,1-5H3/t21-,22+,23-,28-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	GAZXHMFIMHCKKU-KYALDGGBSA-N	C29H44N4O6S		chebi:24995		lincs	LSM-22376;	;formula	C29H44N4O6S
chebi:57491				staurosporinium		(5S,6R,7R,9R)-6-methoxy-N,5-dimethyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-aminium	staurosporinium cation	C28H27N4O3	(5S,6R,7R,9R)-6-methoxy-5-methyl-7-methylazaniumyl-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one	InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/p+1/t17-,20-,26-,28+/m1/s1	HKSZLNNOFSGOKW-FYTWVXJKSA-O	467.53900	C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13				formula	C28H27N4O3
chebi:69657				kaempferol-3-rutinoside		InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1	kaempferol 3-O-(6''-O-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside	594.51810	Kaempferol-3-O-beta-rutinoside	RTATXGUCZHCSNG-QHWHWDPRSA-N	C27H30O15	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	nicotiflorin	3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside				cas	17650-84-9;	;pmid	22677447	24128471	21962208	24123927	23912804;	;formula	C27H30O15;	;reaxys	74581
chebi:78357				9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA(4-)		IWNWMTZIJPUDPV-MDQHZGBLSA-J	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O	C34H48N7O19P3S	983.76900	InChI=1S/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-19,21,26-28,32,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-4/t18-,19-,21+,26+,27+,28-,32+,34-/m0/s1	3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA		chebi:58342		formula	C34H48N7O19P3S
chebi:31736				Israpafant		Israpafant	C28H29ClN4S	Y24180				cas	117279-73-9;	;kegg	D02590;	;formula	C28H29ClN4S
chebi:102531				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-1-phenylmethanesulfonamide		COC1=CC=CC(=C1)C2=CN(N=N2)CC[C@@H]3CC[C@@H]([C@@H](O3)CO)NS(=O)(=O)CC4=CC=CC=C4	486.586	InChI=1S/C24H30N4O5S/c1-32-21-9-5-8-19(14-21)23-15-28(27-25-23)13-12-20-10-11-22(24(16-29)33-20)26-34(30,31)17-18-6-3-2-4-7-18/h2-9,14-15,20,22,24,26,29H,10-13,16-17H2,1H3/t20-,22-,24-/m0/s1	C24H30N4O5S	LQIYJTVMCFCXBS-SSPYTLHUSA-N				lincs	LSM-13878;	;formula	C24H30N4O5S
chebi:69962				12alpha-hydroxy-8,15-isopimaradien-18-oic acid		C20H30O3	InChI=1S/C20H30O3/c1-5-18(2)12-13-7-8-15-19(3,14(13)11-16(18)21)9-6-10-20(15,4)17(22)23/h5,15-16,21H,1,6-12H2,2-4H3,(H,22,23)/t15-,16+,18-,19-,20-/m1/s1	[H][C@@]12CCC3=C(C[C@H](O)[C@@](C)(C3)C=C)[C@@]1(C)CCC[C@@]2(C)C(O)=O	318.45040	YMYLSONMRJEVBJ-QQXMDYFESA-N				pmid	21226514;	;formula	C20H30O3
chebi:110180				LSM-21619		CC[C@@H]1[C@H](N2[C@H]3CC1C4[C@H]2CC5([C@H]3N(C6=CC=CC=C65)C)[C@@H]4O)O	326.433	CJDRUOGAGYHKKD-FCXWBZPOSA-N	C20H26N2O2	InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11?,14-,15+,16?,17-,18+,19+,20?/m0/s1				lincs	LSM-21619;	;formula	C20H26N2O2
chebi:28258		chebi:69	chebi:11087	chebi:18464		vomifoliol		4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one	(+/-)-6-Hydroxy-3-oxo-alpha-ionol	C13H20O3	InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+	CC(O)\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C	Vomifoliol	224.29610	KPQMCAKZRXOZLB-AATRIKPKSA-N	(+/-)-6-hydroxy-3-oxo-alpha-ionol				beilstein	2331902;	;kegg	C04166;	;pmid	25918779	24949478	25282893	24436000;	;formula	C13H20O3;	;reaxys	2331902
chebi:102423				LSM-13774		C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21-,22-,23+/m1/s1	YDHXSWOLXDIZHC-BCLDRZJSSA-N	473.563		chebi:24995		lincs	LSM-13774;	;formula	C25H35N3O6
chebi:126773				[(1S)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1',9-dimethyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		421.533	InChI=1S/C25H31N3O3/c1-26-14-25(15-26)16-28(12-17-7-5-6-8-22(17)31-4)21(13-29)24-23(25)19-10-9-18(30-3)11-20(19)27(24)2/h5-11,21,29H,12-16H2,1-4H3/t21-/m1/s1	CN1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CC=CC=C5OC	C25H31N3O3	WYGDYSSFKWJKCK-OAQYLSRUSA-N				lincs	LSM-38336;	;formula	C25H31N3O3
chebi:92739				N-(6-aminohexyl)-1-naphthalenesulfonamide		C16H22N2O2S	C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)NCCCCCCN	FVJRBJIENDRNBE-UHFFFAOYSA-N	306.425	InChI=1S/C16H22N2O2S/c17-12-5-1-2-6-13-18-21(19,20)16-11-7-9-14-8-3-4-10-15(14)16/h3-4,7-11,18H,1-2,5-6,12-13,17H2				lincs	LSM-2932;	;formula	C16H22N2O2S
chebi:15375		chebi:2250	chebi:20767	chebi:4555	chebi:14144	chebi:12244		D-erythro-7,8-dihydrobiopterin		7,8-Dihydrobiopterin	C9H13N5O3	D-erythro-7,8-dihydrobiopterin	2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-7,8-dihydropteridin-4(1H)-one	FEMXZDUTFRTWPE-AWFVSMACSA-N	C[C@@H](O)[C@@H](O)C1=Nc2c(NC1)[nH]c(N)nc2=O	InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m1/s1	239.23120		chebi:64277		drugbank	DB04400;	;formula	C9H13N5O3
chebi:30896				L-threo-isocitrate(3-)		O[C@@H]([C@@H](CC([O-])=O)C([O-])=O)C([O-])=O	(1S,2R)-1-hydroxypropane-1,2,3-tricarboxylate	InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4+/m1/s1	189.09970	C6H5O7	ODBLHEXUDAPZAU-FONMRSAGSA-K		chebi:16087		formula	C6H5O7
chebi:110659				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C23H34N4O5S2/c1-6-34(29,30)25-18-7-8-20-19(11-18)23(28)26(4)13-21(31-5)16(2)12-27(17(3)15-32-20)14-22-24-9-10-33-22/h7-11,16-17,21,25H,6,12-15H2,1-5H3/t16-,17-,21+/m1/s1	510.673	C23H34N4O5S2	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C	NVAZGCBIIWIDIP-LZJOCLMNSA-N		chebi:24995		lincs	LSM-22104;	;formula	C23H34N4O5S2
chebi:51794				ATTO 465-4		3,6-diamino-10-(4-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-4-oxobutyl)acridinium perchlorate	C23H24ClN5O7	ATTO 465 maleimide	OORWFOZQFZBUPU-UHFFFAOYSA-N	517.91886	[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCN3C(=O)C=CC3=O)c2c1	InChI=1S/C23H23N5O3.ClHO4/c24-17-5-3-15-12-16-4-6-18(25)14-20(16)27(19(15)13-17)10-1-2-21(29)26-9-11-28-22(30)7-8-23(28)31;2-1(3,4)5/h3-8,12-14H,1-2,9-11H2,(H4,24,25,26,29);(H,2,3,4,5)		chebi:35356		formula	C23H24ClN5O7
chebi:42719				benzylpenicilloyl-benzylamine		InChI=1S/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-,19+,21-/m1/s1	[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1	UDMBRVGTYILYDX-SVFBPWRDSA-N	441.54300	(2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID	(2R,4S)-2-{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid	BPO-BA	C23H27N3O4S		chebi:29347	chebi:48875		pdbechem	G23;	;formula	C23H27N3O4S;	;beilstein	632045;	;drugbank	DB07806;	;reaxys	632045;	;pmid	1955637	7544181	3240436
chebi:127874				N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		WIJHLCNCWFONNF-HOIFWPIMSA-N	461.576	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CN(C)C)[C@@H](C)CO	C23H31N3O5S	InChI=1S/C23H31N3O5S/c1-16-13-26(17(2)15-27)23(28)20-12-18(10-11-21(20)31-22(16)14-25(3)4)24-32(29,30)19-8-6-5-7-9-19/h5-12,16-17,22,24,27H,13-15H2,1-4H3/t16-,17-,22-/m0/s1		chebi:35358		lincs	LSM-39430;	;formula	C23H31N3O5S
chebi:133228				lysophosphatidylethanolamine zwitterion P-18:1/0:0		[C@@H](CO/C=C\\*)(COP(OCC[NH3+])(=O)[O-])O	C7H15NO6PR	LPE(P-18:1/0:0) zwitterion	PE(P-18:1/0:0) zwitterion	240.171	GPE (P-18:1)		chebi:77288		formula	C7H15NO6PR
chebi:100342				N-[(5R,6S,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide		525.613	InChI=1S/C29H36FN3O5/c1-18-15-33(27(34)13-20-5-6-20)19(2)17-38-25-14-23(31-28(35)21-7-9-22(30)10-8-21)11-12-24(25)29(36)32(3)16-26(18)37-4/h7-12,14,18-20,26H,5-6,13,15-17H2,1-4H3,(H,31,35)/t18-,19+,26-/m0/s1	QTFKJTMJQVNOKY-ANSQWYIGSA-N	C29H36FN3O5	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4		chebi:24995		lincs	LSM-11717;	;formula	C29H36FN3O5
chebi:62439				soyasapogenol B 3-O-beta-glucuronide		634.84030	[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C	soyasapogenol B-3-O-beta-glucuronide	C36H58O9	soyasapogenol B monoglucuronide	NARQRJFIZNOSJV-JIHAXZPOSA-N	soyasapogenol B-3-O-glucuronide	InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1		chebi:15341		metacyc	CPD-7612;	;reaxys	8025979;	;formula	C36H58O9;	;pmid	9501471	12172845
chebi:58734				(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate		449.64320	CNWPIIOQKZNXBB-WBYPBBSPSA-M	C27H45O5	(3alpha,5beta,7alpha,12alpha,25R)-3,7,12-trihydroxycholestan-26-oate	InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C([O-])=O	(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate		chebi:36235		formula	C27H45O5
chebi:18228		chebi:43378	chebi:11352	chebi:19190	chebi:810		1D-myo-inositol 1,3,4-trisphosphate		C6H15O15P3	1D-myo-inositol 1,3,4-tris(dihydrogen phosphate)	(1S,3S,4S)-1,3,4-TRIPHOSPHO-MYO-INOSITOL	InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1	Inositol 1,3,4-trisphosphate	O[C@@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O	D-myo-Inositol 1,3,4-trisphosphate	1D-myo-inositol 1,3,4-trisphosphate	420.09558	1D-myo-Inositol 1,3,4-trisphosphate	MMWCIQZXVOZEGG-MLQGYMEPSA-N		chebi:25450		pdbechem	I3S;	;kegg	C01243;	;formula	C6H15O15P3
chebi:84164				didecanoylphosphatidic acid		3-(phosphonooxy)propane-1,2-diyl didecanoate	C23H45O8P	480.57240	1,2-didecanoylglycero-3-phosphate	CCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCCC	PHQFPHNJHDEXLJ-UHFFFAOYSA-N	InChI=1S/C23H45O8P/c1-3-5-7-9-11-13-15-17-22(24)29-19-21(20-30-32(26,27)28)31-23(25)18-16-14-12-10-8-6-4-2/h21H,3-20H2,1-2H3,(H2,26,27,28)		chebi:87658	chebi:16337		reaxys	2487592;	;formula	C23H45O8P
chebi:127600				N-[(3S,9S,10R)-9-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		ZXBXKIUDJVVQDV-MJQNYGCISA-N	680.832	C37H52N4O8	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC5=C(C=C4)OCO5	InChI=1S/C37H52N4O8/c1-24-20-41(25(2)22-42)36(44)30-18-28(38-35(43)27-11-6-5-7-12-27)13-15-31(30)49-26(3)10-8-9-17-46-34(24)21-40(4)37(45)39-29-14-16-32-33(19-29)48-23-47-32/h13-16,18-19,24-27,34,42H,5-12,17,20-23H2,1-4H3,(H,38,43)(H,39,45)/t24-,25+,26+,34-/m1/s1		chebi:24995		lincs	LSM-39157;	;formula	C37H52N4O8
chebi:78000				perindopril(1-)		CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C([O-])=O)C(=O)OCC	(2S,3aS,7aS)-1-{(2S)-2-[(1S)-1-(ethoxycarbonyl)butylamino]propanoyl}octahydro-1H-indole-2-carboxylate	InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/p-1/t12-,13-,14-,15-,16-/m0/s1	C19H31N2O5	367.46040	IPVQLZZIHOAWMC-QXKUPLGCSA-M		chebi:35757		formula	C19H31N2O5
chebi:96313				1-[[(2R,3R)-8-(4-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		KJZOGGIMPWHLRO-UDCNLSRBSA-N	581.587	InChI=1S/C30H30F3N5O4/c1-18-15-38(19(2)17-39)28(40)25-12-22(21-6-4-20(13-34)5-7-21)14-35-27(25)42-26(18)16-37(3)29(41)36-24-10-8-23(9-11-24)30(31,32)33/h4-12,14,18-19,26,39H,15-17H2,1-3H3,(H,36,41)/t18-,19-,26+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	C30H30F3N5O4				lincs	LSM-7692;	;formula	C30H30F3N5O4
chebi:90209				didemnin		didemnins		chebi:35213		wikipedia	Didemnin;	;patent	US5137870;	;pmid	24284424	25867045	8527098	7233187	22458477	8709112	22270031;	;formula	
chebi:38051				cyameluric acid		C6H3N7O3	Cyamelursaeure				formula	C6H3N7O3
chebi:68696				chaetoglobosin C		InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,24,27,29,33H,8,12-13,15H2,1-4H3,(H,34,38)/b10-7+,18-14+/t17-,19-,22-,24-,27-,29?,31+,32+/m0/s1	RIZAHVBYKWUPHQ-YMMNZSBXSA-N	C32H36N2O5	C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\\C=C\\C[C@H](C)\\C=C(C)\\C(=O)C(=O)CCC2=O)C2O[C@]12C	(1E,4S,5E,11aR,14S,14aR,15S,15aR,16bR)-14-(1H-indol-3-ylmethyl)-4,6,15,15a-tetramethyl-9,10,14,14a,15,15a,16a,16b-octahydro-3H-cyclotrideca[d]oxireno[f]isoindole-7,8,11,12(4H,13H)-tetrone	528.63860		chebi:32955		chemspider	10235105;	;pmid	12357398	1397084	21196335	9925886	22732319	11229375;	;formula	C32H36N2O5;	;reaxys	635137
chebi:90076				(8Z,11Z,14Z)-icosatrienoyl-containing glycerolipid		an (8Z,11Z,14Z)-icosatrienoyl-containing glycerolipid	C(CCC(*)=O)CCC/C=C\\C/C=C\\C/C=C\\CCCCC	C20H33OR	289.476		chebi:33308		formula	C20H33OR
chebi:122318				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,5S,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide		InChI=1S/C22H25FN2O7S/c23-15-2-1-3-17(9-15)33(28,29)25-18-6-5-16(32-21(18)12-26)10-22(27)24-11-14-4-7-19-20(8-14)31-13-30-19/h1-4,7-9,16,18,21,25-26H,5-6,10-13H2,(H,24,27)/t16-,18+,21-/m1/s1	C22H25FN2O7S	NHCHTYGGSDNPNS-PLMTUMEDSA-N	480.508	C1C[C@@H]([C@H](O[C@H]1CC(=O)NCC2=CC3=C(C=C2)OCO3)CO)NS(=O)(=O)C4=CC=CC(=C4)F				lincs	LSM-33761;	;formula	C22H25FN2O7S
chebi:3332				(+)-calycanthidine		[H][C@]12Nc3ccccc3[C@]1(CCN2C)[C@]12CCN(C)[C@@]1([H])N(C)c1ccccc21	InChI=1S/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3/t20-,21+,22+,23+/m1/s1	(3aR,3a'R,8aS,8a'R)-1,1',8-trimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole	Calycanthidine	360.49538	GSQUXSFTXJRLQJ-LDVJMBRRSA-N	C23H28N4		chebi:38970		beilstein	630372;	;cas	5516-85-8;	;kegg	C09097;	;knapsack	C00001700;	;formula	C23H28N4
chebi:58525				5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide(4-)		573.29930	BLKFNHOCHNCLII-GHVQHMAVSA-J	5-[(5-O-phosphonato-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-O-phosphonato-beta-D-ribosyl)imidazole-4-carboxamide	5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide	NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O	InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/p-4/t7-,8-,10+,11-,12-,15-/m1/s1	C15H21N5O15P2				formula	C15H21N5O15P2
chebi:97131				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		484.499	InChI=1S/C25H28N2O8/c1-31-12-24(30)27-15-3-5-19-17(7-15)18-8-16(34-22(11-28)25(18)35-19)9-23(29)26-10-14-2-4-20-21(6-14)33-13-32-20/h2-7,16,18,22,25,28H,8-13H2,1H3,(H,26,29)(H,27,30)/t16-,18+,22-,25-/m0/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC5=C(C=C4)OCO5	ZGEAGHWTKPKCOK-YCJKLMQJSA-N	C25H28N2O8				lincs	LSM-8510;	;formula	C25H28N2O8
chebi:116312				5-[1-(4-fluorophenyl)sulfonyl-3-pyrazolyl]-2-phenylthiazole		KYIWXQOFAPTVCE-UHFFFAOYSA-N	InChI=1S/C18H12FN3O2S2/c19-14-6-8-15(9-7-14)26(23,24)22-11-10-16(21-22)17-12-20-18(25-17)13-4-2-1-3-5-13/h1-12H	C1=CC=C(C=C1)C2=NC=C(S2)C3=NN(C=C3)S(=O)(=O)C4=CC=C(C=C4)F	C18H12FN3O2S2	385.438		chebi:35358		lincs	LSM-27767;	;formula	C18H12FN3O2S2
chebi:99728				(3R,6aS,8S,10aS)-3-hydroxy-8-[2-oxo-2-(4-pyrimidinylmethylamino)ethyl]-N-phenyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)NC3=CC=CC=C3)O)O[C@@H]1CC(=O)NCC4=NC=NC=C4	InChI=1S/C23H29N5O5/c29-18-12-28(23(31)27-16-4-2-1-3-5-16)20-7-6-19(33-21(20)14-32-13-18)10-22(30)25-11-17-8-9-24-15-26-17/h1-5,8-9,15,18-21,29H,6-7,10-14H2,(H,25,30)(H,27,31)/t18-,19+,20+,21-/m1/s1	DCLGJFWUMIZFMI-IVAOSVALSA-N	455.508	C23H29N5O5				lincs	LSM-11107;	;formula	C23H29N5O5
chebi:105668				2-[[cyclohexyl(oxo)methyl]amino]-4-(3-nitrophenyl)-3-thiophenecarboxylic acid ethyl ester		CCOC(=O)C1=C(SC=C1C2=CC(=CC=C2)[N+](=O)[O-])NC(=O)C3CCCCC3	C20H22N2O5S	InChI=1S/C20H22N2O5S/c1-2-27-20(24)17-16(14-9-6-10-15(11-14)22(25)26)12-28-19(17)21-18(23)13-7-4-3-5-8-13/h6,9-13H,2-5,7-8H2,1H3,(H,21,23)	DRUIZNXKHLVTGP-UHFFFAOYSA-N	402.466				lincs	LSM-17031;	;formula	C20H22N2O5S
chebi:70191				(3S,4R)-4' hydroxy-6,3' dimethoxyisoflavan-4-ol		ZBKQJCCSUWZZQH-DYVFJYSZSA-N	C17H18O5	InChI=1S/C17H18O5/c1-20-11-4-6-15-12(8-11)17(19)13(9-22-15)10-3-5-14(18)16(7-10)21-2/h3-8,13,17-19H,9H2,1-2H3/t13-,17+/m1/s1	COc1ccc2OC[C@@H]([C@@H](O)c2c1)c1ccc(O)c(OC)c1	(3S,4R)-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol	302.32180		chebi:77002		reaxys	21220934;	;formula	C17H18O5;	;pmid	21138310
chebi:24562				hexakis-L-cysteinyl L-serinyl octairon heptasulfide		nitrogenase P-cluster	hexakis-L-cysteinyl L-serinyl octairon heptasulfide		chebi:21143		
chebi:77749				1-palmitoyl-2-(10-hydroperoxy-8E-octadecenoyl)-sn-glycero-3-phosphocholine		InChI=1S/C42H82NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-25-29-33-41(44)49-37-40(38-51-54(47,48)50-36-35-43(3,4)5)52-42(45)34-30-26-22-21-24-28-32-39(53-46)31-27-23-13-11-9-7-2/h28,32,39-40H,6-27,29-31,33-38H2,1-5H3,(H-,46,47,48)/b32-28+/t39?,40-/m1/s1	792.07498	1-hexadecanoyl-2-(10-hydroperoxy-8E-octadecenoyl)-sn-glycero-3-phosphocholine	1-O-hexadecyl-2-(10-hydroperoxy-8E-octadecenoyl)-sn-glycero-3-phosphocholine	WDVMUQGXOAZRKX-JLMWPCEGSA-N	[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\\C=C\\C(CCCCCCCC)OO	C42H82NO10P				pmid	17090529;	;formula	C42H82NO10P
chebi:112789				4-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)thieno[2,3-d]pyrimidine		C14H9ClN2O2S	BYXYOOUBQILWGZ-UHFFFAOYSA-N	InChI=1S/C14H9ClN2O2S/c15-13-12-8(6-20-14(12)17-7-16-13)11-5-18-9-3-1-2-4-10(9)19-11/h1-4,6-7,11H,5H2	C1C(OC2=CC=CC=C2O1)C3=CSC4=C3C(=NC=N4)Cl	304.753				lincs	LSM-24199;	;formula	C14H9ClN2O2S
chebi:32011				Pirarubicin		Pirarubicin	C32H37NO12				cas	72496-41-4;	;kegg	D01885;	;formula	C32H37NO12
chebi:70837				methyl 4-hydroxypiperidine-2-carboxylate		InChI=1S/C7H13NO3/c1-11-7(10)6-4-5(9)2-3-8-6/h5-6,8-9H,2-4H2,1H3	159.18300	methyl 4-hydroxypiperidine-2-carboxylate	C7H13NO3	COC(=O)C1CC(O)CCN1	XYDFSCGFCFYWNY-UHFFFAOYSA-N		chebi:48630	chebi:35681		pmid	22770225;	;formula	C7H13NO3
chebi:53631				poly(1,4-phenylene oxide) macromolecule		Polyphenylene oxide	poly[oxy(1,4-phenylene)]	Poly(oxyphenylene)	poly(oxy-1,4-phenylene)	poly(1,4-phenylene oxide)	poly(1,4-phenyleneoxide)	poly(phenylene oxide)	(C6H4O)n		chebi:53630		beilstein	8611124;	;cas	9041-80-9;	;formula	(C6H4O)n
chebi:78829				ascr#5		C9H16O6	ascaroside C3	3-hydroxypropanoic acid 3-O-alpha-ascarylopyranoside	InChI=1S/C9H16O6/c1-5-6(10)4-7(11)9(15-5)14-3-2-8(12)13/h5-7,9-11H,2-4H2,1H3,(H,12,13)/t5-,6+,7+,9+/m0/s1	RYYMJVGKZLQYPG-YYWONIAYSA-N	3-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]propanoic acid	C[C@@H]1O[C@@H](OCCC(O)=O)[C@H](O)C[C@H]1O	(-)-3-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-propanoic acid	220.21970		chebi:25384		cas	1086696-26-5;	;smid	ascr%235%0D;	;pmid	22253572	20713521	19665885	18791072	19496754	22701701	23689506	19174521	22239548	22920251	21849976	19797623	21423575	19349961	20151418	22503501	22665789	21959166	20135027	19346493	19545143;	;formula	C9H16O6;	;reaxys	22233379
chebi:76569				(2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA		XBHYONKUMYHCHT-QWCIKKMASA-N	InChI=1S/C55H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h8-9,11-12,14-15,17-18,34-35,42-44,48-50,54,65-66H,4-7,10,13,16,19-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/b9-8-,12-11-,15-14-,18-17-,35-34+/t44-,48-,49-,50+,54-/m1/s1	C55H92N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,19Z,22Z,25Z,28Z)-tetratriaconta-2,19,22,25,28-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-coenzyme A	1248.34200		chebi:61910	chebi:51006		formula	C55H92N7O17P3S
chebi:506227				N-acetyl-D-glucosamine		N-acetyl-D-glucosamine	N-Acetyl-D-glucosamine	C8H15NO6	InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1	2-acetamido-2-deoxy-D-glucopyranose	GlcNAc	OVRNDRQMDRJTHS-RTRLPJTCSA-N	221.20780	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O	N-Acetylchitosamine	2-Acetamido-2-deoxy-D-glucose		chebi:21601		cas	7512-17-6;	;kegg	C00140;	;formula	C8H15NO6;	;beilstein	1913592;	;drugbank	DB00141;	;pmid	7688662	6174502	21487204	11950472
chebi:64814				6-hydroxycamphor		InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3	6-hydroxycamphors	UNOCSJVDJYDPTN-UHFFFAOYSA-N	168.23280	CC1(C)C2CC(O)C1(C)C(=O)C2	C10H16O2	6-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one		chebi:23446		reaxys	2439004;	;formula	C10H16O2
chebi:119909				6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(4-ethoxyphenyl)-7-triazolo[4,5-d]pyrimidinone		C23H22N6O3	JHXHUBRDXYJIRT-UHFFFAOYSA-N	430.460	CCOC1=CC=C(C=C1)N2C3=C(C(=O)N(C=N3)CC(=O)N4CCCC5=CC=CC=C54)N=N2	InChI=1S/C23H22N6O3/c1-2-32-18-11-9-17(10-12-18)29-22-21(25-26-29)23(31)27(15-24-22)14-20(30)28-13-5-7-16-6-3-4-8-19(16)28/h3-4,6,8-12,15H,2,5,7,13-14H2,1H3				lincs	LSM-31353;	;formula	C23H22N6O3
chebi:16598		chebi:18851	chebi:474	chebi:11130		DDE		1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethylene	InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H	p,p'-DDE	p,p'-(Dichlorodiphenyl)-2,2-dichloroethylene	Clc1ccc(cc1)C(=C(Cl)Cl)c1ccc(Cl)cc1	318.02412	UCNVFOCBFJOQAL-UHFFFAOYSA-N	4,4'-DDE	DDE	1,1-Dichloro-2,2-bis(4-chlorophenyl)ethylene	1,1-dichloro-2,2-bis(4'-chlorophenyl)ethylene	1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene	C14H8Cl4	1,1-dichloro-2,2-bis(4-chlorophenyl)ethylene				wikipedia	Dichlorodiphenyldichloroethylene;	;um-bbd_compid	c0406;	;kegg	C04596;	;formula	C14H8Cl4;	;cas	72-55-9;	;reaxys	1913355;	;pmid	15710169	24328540	11513126
chebi:108601				(3-ethoxyphenyl)-(2,3,4-trihydroxyphenyl)methanone		GIPLQLQEWXCSIX-UHFFFAOYSA-N	CCOC1=CC=CC(=C1)C(=O)C2=C(C(=C(C=C2)O)O)O	274.269	InChI=1S/C15H14O5/c1-2-20-10-5-3-4-9(8-10)13(17)11-6-7-12(16)15(19)14(11)18/h3-8,16,18-19H,2H2,1H3	C15H14O5		chebi:22726		lincs	LSM-19986;	;formula	C15H14O5
chebi:109818				3,4-dichloro-N-(2-pyridinylmethylideneamino)benzamide		C13H9Cl2N3O	DWKRDOPIHNRCGC-UHFFFAOYSA-N	C1=CC=NC(=C1)C=NNC(=O)C2=CC(=C(C=C2)Cl)Cl	294.136	InChI=1S/C13H9Cl2N3O/c14-11-5-4-9(7-12(11)15)13(19)18-17-8-10-3-1-2-6-16-10/h1-8H,(H,18,19)				lincs	LSM-21246;	;formula	C13H9Cl2N3O
chebi:104947				9H-xanthene-9-carboxylic acid [2-[(1,1-dioxo-3-thiolanyl)-methylamino]-2-oxoethyl] ester		415.461	C21H21NO6S	OEVTZSJQEOGMBK-UHFFFAOYSA-N	InChI=1S/C21H21NO6S/c1-22(14-10-11-29(25,26)13-14)19(23)12-27-21(24)20-15-6-2-4-8-17(15)28-18-9-5-3-7-16(18)20/h2-9,14,20H,10-13H2,1H3	CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)C2C3=CC=CC=C3OC4=CC=CC=C24				lincs	LSM-16310;	;formula	C21H21NO6S
chebi:74813				Ser-Glu		serylglutamic acid	N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O	LAFKUZYWNCHOHT-WHFBIAKZSA-N	SE	L-Ser-L-Glu	C8H14N2O6	Serinyl-Glutamate	L-seryl-L-glutamic acid	InChI=1S/C8H14N2O6/c9-4(3-11)7(14)10-5(8(15)16)1-2-6(12)13/h4-5,11H,1-3,9H2,(H,10,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1	234.20660		chebi:46761		hmdb	HMDB29038;	;reaxys	1728923;	;formula	C8H14N2O6
chebi:79390				furanomycin		157.16710	C7H11NO3	(6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid	PNOKUGWGMLEAPE-JKUQZMGJSA-N	C[C@@H]1O[C@H](C=C1)[C@H](N)C(O)=O	InChI=1S/C7H11NO3/c1-4-2-3-5(11-4)6(8)7(9)10/h2-6H,8H2,1H3,(H,9,10)/t4-,5+,6-/m0/s1	L-(+)-furanomycin	(2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid	(+)-furanomycin	(2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid		chebi:83822		wikipedia	Furanomycin;	;cas	18455-25-9;	;pmid	2182633	10814415	23688329	22500807	4861779;	;formula	C7H11NO3;	;reaxys	5254308
chebi:126804				[(1R)-1-(hydroxymethyl)-7-methoxy-1'-methyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-pyridin-4-ylmethanone		InChI=1S/C22H24N4O3/c1-25-11-22(12-25)13-26(21(28)14-5-7-23-8-6-14)18(10-27)20-19(22)16-4-3-15(29-2)9-17(16)24-20/h3-9,18,24,27H,10-13H2,1-2H3/t18-/m0/s1	C22H24N4O3	CN1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5=CC=NC=C5	392.452	JJTUPTRIZWKCMY-SFHVURJKSA-N				lincs	LSM-38367;	;formula	C22H24N4O3
chebi:29121				oxidonitrate(1-)		NO(-)	30.00614	NO	oxidonitrate(1-)	oxonitrate(I) anion	[N-]=O	oxoazanide	oxonitrate(1-)	oxonitrate(1-) ion	nitric oxide(1-)	Nitric oxide anion	InChI=1S/NO/c1-2/q-1	FZRKAZHKEDOPNN-UHFFFAOYSA-N	NO(1-)				cas	14967-78-3;	;pmid	22741609	19895293	16138298;	;formula	NO;	;reaxys	4123926
chebi:124164				1-cyclohexyl-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	C29H41N5O4	InChI=1S/C29H41N5O4/c1-20-16-34(21(2)19-35)28(36)24-10-7-11-25(32-29(37)31-23-8-5-4-6-9-23)27(24)38-26(20)18-33(3)17-22-12-14-30-15-13-22/h7,10-15,20-21,23,26,35H,4-6,8-9,16-19H2,1-3H3,(H2,31,32,37)/t20-,21-,26-/m0/s1	523.668	ASXFCVGSYHGRHB-WOVHNISZSA-N		chebi:35618		lincs	LSM-35606;	;formula	C29H41N5O4
chebi:4745				echinacoside		C35H46O20	Echinacoside	InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1	FSBUXLDOLNLABB-ISAKITKMSA-N	786.729	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O				cas	82854-37-3;	;kegg	C10450;	;knapsack	C00002738;	;formula	C35H46O20
chebi:67936				ophioglonin 7-O-beta-D-glucopyranoside		ZBYBUYZJKQWRDO-FSFQXNNFSA-N	InChI=1S/C22H20O12/c23-5-13-16(27)18(29)19(30)22(34-13)32-7-3-11(25)14-12(4-7)33-20-8-1-2-10(24)15(26)9(8)6-31-21(20)17(14)28/h1-4,13,16,18-19,22-27,29-30H,5-6H2/t13-,16-,18+,19-,22-/m1/s1	476.38700	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc2-c4ccc(O)c(O)c4COc2c3=O)[C@H](O)[C@@H](O)[C@@H]1O	C22H20O12	3,4,8-trihydroxy-7-oxo-5,7-dihydroisochromeno[4,3-b]chromen-10-yl beta-D-glucopyranoside		chebi:22798		reaxys	15769001;	;formula	C22H20O12;	;pmid	21401115
chebi:103863				5-(4-fluorophenyl)-7-phenyl-3,6-dihydro-2H-imidazo[2,1-b]thiazol-4-ium-5-ol		C17H16FN2OS	C1CSC2=[N+]1C(CN2C3=CC=CC=C3)(C4=CC=C(C=C4)F)O	InChI=1S/C17H16FN2OS/c18-14-8-6-13(7-9-14)17(21)12-19(15-4-2-1-3-5-15)16-20(17)10-11-22-16/h1-9,21H,10-12H2/q+1	LWQDKRRUELJQKU-UHFFFAOYSA-N	315.387				lincs	LSM-15216;	;formula	C17H16FN2OS
chebi:67285				epoxyazadiradione		(5alpha,7alpha,13alpha,14beta,15beta,17alpha)-17-(furan-3-yl)-4,4,8-trimethyl-3,16-dioxo-14,15-epoxyandrost-1-en-7-yl acetate	466.56600	CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](C(=O)[C@H]4O[C@@]34[C@]12C)c1ccoc1	NEYCGDYQBQONFC-GGPFZBFUSA-N	C28H34O6	InChI=1S/C28H34O6/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)22(31)23-28(26,34-23)27(17,20)6/h8-10,12,14,17-18,20-21,23H,7,11,13H2,1-6H3/t17-,18+,20-,21-,23-,25-,26+,27+,28-/m1/s1	nimbinin		chebi:32955	chebi:36130	chebi:47622		cas	18385-59-6;	;pmid	22277739	21381696	24075352	8622560	22645149	19551731;	;formula	C28H34O6;	;reaxys	4610557
chebi:126113				(2R,3S,4R)-3-[4-(1-cyclopentenyl)phenyl]-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile		365.494	C21H23N3OS	InChI=1S/C21H23N3OS/c1-2-17-12-23-21(26-17)24-18(11-22)20(19(24)13-25)16-9-7-15(8-10-16)14-5-3-4-6-14/h5,7-10,12,18-20,25H,2-4,6,13H2,1H3/t18-,19-,20-/m0/s1	BKTUBIUALDLQBV-UFYCRDLUSA-N	CCC1=CN=C(S1)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCC4)CO				lincs	LSM-37680;	;formula	C21H23N3OS
chebi:52591				bile alcohol glucuronide		bile alcohol glucosiduronic acid	bile alcohol glucuronides	O[C@@H]1[C@@H](O)C(O[*])O[C@@H]([C@H]1O)C(O)=O	C6H9O7R	193.13150		chebi:26763		formula	C6H9O7R
chebi:79396				Metofluthrin		KVIZNNVXXNFLMU-AATRIKPKSA-N	360.34320	C18H20F4O3	InChI=1S/C18H20F4O3/c1-5-6-11-12(18(11,2)3)17(23)25-8-10-15(21)13(19)9(7-24-4)14(20)16(10)22/h5-6,11-12H,7-8H2,1-4H3/b6-5+	COCc1c(F)c(F)c(COC(=O)C2C(\\C=C\\C)C2(C)C)c(F)c1F		chebi:33308		cas	240494-70-6;	;kegg	D01988	C13487;	;formula	C18H20F4O3
chebi:7440				NOP		HMIVVAPMRQMNAK-UHFFFAOYSA-N	InChI=1S/C13H12O3/c1-9(13(14)15)16-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H,14,15)	216.233	2-(2-Naphthalenyloxy)propanoic acid	NOP	2-(2-Naphthoxy)propionic acid	CC(Oc1ccc2ccccc2c1)C(O)=O	C13H12O3		chebi:25384		cas	10470-82-3;	;kegg	C11491;	;formula	C13H12O3
chebi:94178				2-methoxy-4-[[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methylidene]-1-cyclohexa-2,5-dienone		326.375	C16H14N4O2S	COC1=CC(=CNN2C(=NNC2=S)C3=CC=CC=C3)C=CC1=O	HTHURSZBDUCPFH-UHFFFAOYSA-N	InChI=1S/C16H14N4O2S/c1-22-14-9-11(7-8-13(14)21)10-17-20-15(18-19-16(20)23)12-5-3-2-4-6-12/h2-10,17H,1H3,(H,19,23)				lincs	LSM-4798;	;formula	C16H14N4O2S
chebi:98390				N-[(2R,3R,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide		JKKDNXFJBMMQFP-SCTDSRPQSA-N	434.511	InChI=1S/C20H26N4O5S/c25-13-19-17(24-20(26)18-12-21-10-11-22-18)7-6-16(29-19)8-9-23-30(27,28)14-15-4-2-1-3-5-15/h1-5,10-12,16-17,19,23,25H,6-9,13-14H2,(H,24,26)/t16-,17+,19-/m0/s1	C20H26N4O5S	C1C[C@H]([C@@H](O[C@@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=NC=CN=C3				lincs	LSM-9769;	;formula	C20H26N4O5S
chebi:34341				3-Methoxyestra-2,5(10)-dien-17beta-ol		3-Methoxyestra-2,5(10)-dien-17beta-ol	288.425	COC1=CCC2=C(CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C1	InChI=1S/C19H28O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,15-18,20H,3,5-11H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1	XFFZLECPCHQJIR-GFEQUFNTSA-N	C19H28O2				cas	1091-93-6;	;kegg	C14682;	;formula	C19H28O2
chebi:73857				(9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(9Z,12Z,15Z,18Z)-3-oxotetracosa-9,12,15,18-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-coenzyme A(4-)	(9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA	InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,31-32,34,38-40,44,56-57H,4-7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1	C45H68N7O18P3S	1120.04400	WSALICWLARPULC-GJYKHRJNSA-J		chebi:57347		formula	C45H68N7O18P3S
chebi:96744				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid ethyl ester		411.497	InChI=1S/C19H33N5O5/c1-5-28-19(27)22(4)11-17-14(2)9-24(15(3)12-25)18(26)7-6-8-23-10-16(13-29-17)20-21-23/h10,14-15,17,25H,5-9,11-13H2,1-4H3/t14-,15+,17-/m1/s1	OBJUKURLMFMQOH-HLLBOEOZSA-N	C19H33N5O5	CCOC(=O)N(C)C[C@@H]1[C@@H](CN(C(=O)CCCN2C=C(CO1)N=N2)[C@@H](C)CO)C		chebi:24995		lincs	LSM-8123;	;formula	C19H33N5O5
chebi:90162				2,3-epoxy-2,3-dihydrobenzoyl-CoA		[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=CC5C4O5)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	C28H40N7O18P3S	887.642	LPLMOOBQLPTXLP-XOADNVFSSA-N	2,3-epoxy-2,3-dihydrobenzoyl-coenzyme A	InChI=1S/C28H40N7O18P3S/c1-28(2,22(38)25(39)31-7-6-17(36)30-8-9-57-27(40)14-4-3-5-15-20(14)50-15)11-49-56(46,47)53-55(44,45)48-10-16-21(52-54(41,42)43)19(37)26(51-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,37-38H,6-11H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t15?,16-,19-,20?,21-,22+,26-/m1/s1		chebi:17984		reaxys	21245333;	;formula	C28H40N7O18P3S
chebi:83402				nucleoside 3',5'-bisphosphate(4-)		O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O	C5H7O10P2R	a ribonucleoside 3',5'-bisphosphate				formula	C5H7O10P2R
chebi:81312				5-Hydroxy-1-(4-hydroxyphenyl)-3-decanone		C16H24O3	InChI=1S/C16H24O3/c1-2-3-4-5-15(18)12-16(19)11-8-13-6-9-14(17)10-7-13/h6-7,9-10,15,17-18H,2-5,8,11-12H2,1H3	CCCCCC(O)CC(=O)CCc1ccc(O)cc1	FRMHHBSZEGRPOM-UHFFFAOYSA-N	264.36000		chebi:2571		kegg	C17747;	;formula	C16H24O3
chebi:109455		chebi:89766		1-hexadecanoyl-2-[(9Z)-hexadecenoyl]-3-[(9Z)-octadecenoyl]-sn-glycerol		Triacylglycerol(50:2)	TG(16:0/16:1(9Z)/18:1(9Z))[iso6]	TWJCMQZMAPGUSG-JMFJKIOKSA-N	C53H98O6	TG(16:0/16:1n7/18:1n9)	TG(16:0/16:1/18:1)	TG(16:0/16:1/18:1)[iso6]	TAG(50:2)	TAG(16:0/16:1/18:1)	O([C@H](COC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\\CCCCCCCC)C(=O)CCCCCCC/C=C\\CCCCCC	1-Palmitoyl-2-palmitoleoyl-3-oleoyl-glycerol	TG(16:0/16:1w7/18:1w9)	TG(50:2)	Triacylglycerol(16:0/16:1/18:1)	Triacylglycerol(16:0/16:1n7/18:1n9)	1-palmitoyl-2-palmitoleoyl-3-oleoyl-sn-glycerol	(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate	831.344	TAG(16:0/16:1n7/18:1n9)	InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h21,24-26,50H,4-20,22-23,27-49H2,1-3H3/b24-21-,26-25-/t50-/m1/s1	Triacylglycerol(16:0/16:1w7/18:1w9)	(2R)-3-(hexadecanoyloxy)-2-{[(9Z)-hexadec-9-enoyl]oxy}propyl (9Z)-octadec-9-enoate	TAG(16:0/16:1w7/18:1w9)	TG(16:0/16:1(9Z)/18:1(9Z))	1-hexadecanoyl-2-(9Z-hexadecenoyl)-3-(9Z-octadecenoyl)-sn-glycerol		chebi:64615	chebi:84662		hmdb	HMDB05377;	;pmid	20671299;	;formula	831.344	C53H98O6;	;lipid_maps_instance	LMGL03010043
chebi:62870				beta-D-galactosyl-(1->4)-N-acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide		beta-D-Gal-(1->4)-beta-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	Ceramidetetrahexoside (beta 1->4)	LA1	beta-D-Gal-(1->4)-beta-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	(Gal)2 (GalNAc)1 (Glc)1 (Cer)1	C45H79N2O23R	N-[(2S,3R,4E)-1-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-3-hydroxyoctadec-4-en-2-yl]alkanamide	Galbeta1->4GalNAcbeta1->3Galbeta1->4Glcbeta1->1Cer	Gal-beta1->4GalNAc-beta1->3Gal-beta1->4Glc-beta1->1'Cer	1016.10840	beta-D-Galp-(1->4)-beta-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide	Ceramidetetrasaccharide (beta 1->4)	beta-D-Galp-(1->4)-beta-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	Paragloboside (beta 1->4)		chebi:23075		kegg	G01184	C06273;	;pmid	9792633;	;formula	C45H79N2O23R
chebi:77015				(4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoate		22-hydroxy-(4Z,7Z,10Z,13Z,16Z,19Z)-DHA(1-)	343.48030	C22H31O3	22-OH-C22:6(omega-3)(1-)	22-hydroxy-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate	DTRUULZFBQUZPD-OAKYPOHLSA-M	InChI=1S/C22H32O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-5,8-11,14-17,23H,1,6-7,12-13,18-21H2,(H,24,25)/p-1/b4-2-,5-3-,10-8-,11-9-,16-14-,17-15-	(4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosa-4,7,10,13,16,19-hexaenoate	OCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC([O-])=O		chebi:76307	chebi:57560	chebi:131871		formula	C22H31O3
chebi:34184				17beta-Hydroxyestr-4-en-3-one cyclopentanepropionate		398.579	17beta-Hydroxyestr-4-en-3-one cyclopentanepropionate	C26H38O3	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1	InChI=1S/C26H38O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h16-17,20-24H,2-15H2,1H3/t20-,21+,22+,23-,24-,26-/m0/s1	19-Nortestosterone cyclopentylpropionate	REWKEGSQGOSEES-FNKXXKKYSA-N				cas	601-63-8;	;kegg	C14603;	;formula	C26H38O3
chebi:123747				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C31H45N3O7S	XPIAMQJKSFNCJS-HZTMJRFTSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)42(5,38)39/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23+,24-,29+/m1/s1	603.772		chebi:24995		lincs	LSM-35189;	;formula	C31H45N3O7S
chebi:89650				PC(16:1(9Z)/P-18:0)		PC(16:1w7/18:0)	GPCho(34:1)	GPCho(16:1w7/18:0)	GPCho(16:1/18:0)	Phosphatidylcholine(16:1n7/18:0)	GPCho(16:1n7/18:0)	PC aa C34:1	PC(34:1)	InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-41(40-50-51(45,46)49-38-36-43(3,4)5)39-48-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h17,19,34,37,41H,6-16,18,20-33,35-36,38-40H2,1-5H3/b19-17-,37-34-	PC(16:1/18:0)	Lecithin	IHJLXDUOYHJZQE-IOGJYWBCSA-N	C(C(COC(CCCCCCC/C=C\\CCCCCC)=O)O/C=C\\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	744.078	Phosphatidylcholine(16:1w7/18:0)	1-Palmitoleoyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphocholine	[2-({3-[(9Z)-hexadec-9-enoyloxy]-2-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	Phosphatidylcholine(34:1)	C42H82NO7P	Phosphatidylcholine(16:1/18:0)	PC(16:1n7/18:0)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08028;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H82NO7P;	;pmid	24023812
chebi:34856				morpholine		87.12040	C4H9NO	Morpholine	InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2	Tetrahydro-1,4-oxazine	YNAVUWVOSKDBBP-UHFFFAOYSA-N	C1COCCN1	morpholine				cas	110-91-8;	;beilstein	102549;	;kegg	C14452;	;gmelin	1803;	;formula	C4H9NO
chebi:107558				N-[1-[(4-chlorophenyl)methyl]-4-pyrazolyl]cyclopentanecarboxamide		InChI=1S/C16H18ClN3O/c17-14-7-5-12(6-8-14)10-20-11-15(9-18-20)19-16(21)13-3-1-2-4-13/h5-9,11,13H,1-4,10H2,(H,19,21)	303.787	C1CCC(C1)C(=O)NC2=CN(N=C2)CC3=CC=C(C=C3)Cl	DYVWKUVAQABNDB-UHFFFAOYSA-N	C16H18ClN3O				lincs	LSM-18914;	;formula	C16H18ClN3O
chebi:34635				cholinephosphorylmannosylneogalabiaosylceramide		1274.620	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](COP(O)(=O)OCC[N+](C)(C)C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	UNKZFZXETDVKBY-ZOFYPJTFSA-O	C63H122N2O21P	InChI=1S/C63H121N2O21P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-51(68)64-46(47(67)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)43-79-61-57(74)55(72)53(70)49(84-61)44-80-62-59(76)56(73)60(86-63-58(75)54(71)52(69)48(42-66)83-63)50(85-62)45-82-87(77,78)81-41-40-65(3,4)5/h36,38,46-50,52-63,66-67,69-76H,6-35,37,39-45H2,1-5H3,(H-,64,68,77,78)/p+1/b38-36+/t46-,47+,48+,49+,50+,52+,53-,54-,55-,56+,57+,58-,59+,60-,61+,62+,63+/m0/s1	PGL3a	Cholinephosphorylmannosylneogalabiaosylceramide		chebi:26057		kegg	C13937;	;formula	C63H122N2O21P
chebi:52693				BODIPY TR-X phallacidin		C67H81BF2N12O15S2	BNRJPVFISZSJFM-XVDRHKDTSA-N	1407.36900	{N-[2-({(2R)-2-[(2S,3aS,6S,9S,18R,23R,26S,29S)-29-[(2R)-2,3-dihydroxy-2-methylpropyl]-2-hydroxy-6-methyl-4,7,19,22,25,28,31-heptaoxo-26-(propan-2-yl)-1,2,3,3a,4,5,6,7,8,9,10,15,18,19-tetradecahydro-17H-18,9-(epiminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':5,6][1,5,8,11]thiatriazacyclopentadecino[15,14-b]indol-23-yl]-2-hydroxyacetyl}amino)ethyl]-8-oxo-9-[4-(2-{[5-(thiophen-2-yl)-1H-pyrrol-2-yl-kappaN]methylidene}-2H-pyrrol-5-yl-kappaN)phenoxy]nonanamidato}(difluoro)boron	[H][C@]12Cc3c(SC[C@]([H])(NC(=O)[C@]([H])(NC(=O)[C@@H](NC(=O)[C@H](C[C@@](C)(O)CO)NC1=O)C(C)C)[C@@H](O)C(=O)NCCNC(=O)CCCCCCC(=O)COc1ccc(cc1)C1=[N+]4C(C=C1)=Cc1ccc(-c5cccs5)n1[B-]4(F)F)C(=O)N1C[C@@H](O)C[C@@]1([H])C(=O)N[C@@H](C)C(=O)N2)[nH]c1ccccc31	InChI=1S/C67H81BF2N12O15S2/c1-36(2)55-62(92)79-56(57(87)64(94)72-26-25-71-54(86)16-8-6-5-7-12-41(84)33-97-43-21-17-38(18-22-43)50-23-19-39-28-40-20-24-51(53-15-11-27-98-53)82(40)68(69,70)81(39)50)63(93)76-49-34-99-65-45(44-13-9-10-14-46(44)77-65)30-47(59(89)75-48(60(90)78-55)31-67(4,96)35-83)74-58(88)37(3)73-61(91)52-29-42(85)32-80(52)66(49)95/h9-11,13-15,17-24,27-28,36-37,42,47-49,52,55-57,77,83,85,87,96H,5-8,12,16,25-26,29-35H2,1-4H3,(H,71,86)(H,72,94)(H,73,91)(H,74,88)(H,75,89)(H,76,93)(H,78,90)(H,79,92)/t37-,42-,47-,48-,49-,52-,55-,56+,57+,67+/m0/s1				formula	C67H81BF2N12O15S2
chebi:118620				2-[(2R,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide		InChI=1S/C19H29N3O5S/c1-22(2)12-6-11-20-19(24)13-15-9-10-17(18(14-23)27-15)21-28(25,26)16-7-4-3-5-8-16/h3-5,7-10,15,17-18,21,23H,6,11-14H2,1-2H3,(H,20,24)/t15-,17+,18+/m1/s1	ISYSKPLJKWXOBQ-NJAFHUGGSA-N	C19H29N3O5S	411.517	CN(C)CCCNC(=O)C[C@H]1C=C[C@@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2		chebi:35358		lincs	LSM-30069;	;formula	C19H29N3O5S
chebi:81358				Hexahydrocurcumin		COc1cc(CCC(O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O	374.42750	C21H26O6	RSAHICAPUYTWHW-UHFFFAOYSA-N	InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3				kegg	C17826;	;formula	C21H26O6
chebi:103744				1-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea		InChI=1S/C32H38N4O7/c1-20-15-36(21(2)18-37)31(38)26-14-24(34-32(39)33-23-6-9-25(40-4)10-7-23)8-12-27(26)43-30(20)17-35(3)16-22-5-11-28-29(13-22)42-19-41-28/h5-14,20-21,30,37H,15-19H2,1-4H3,(H2,33,34,39)/t20-,21+,30-/m0/s1	590.668	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	C32H38N4O7	NGRSXEMLDRQNMH-NOUQMAPCSA-N				lincs	LSM-15088;	;formula	C32H38N4O7
chebi:125823				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		INBITKGVNBCCNN-UMDYSXRGSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	C34H43N5O6	617.736	InChI=1S/C34H43N5O6/c1-23-20-39(24(2)22-40)34(43)29-19-28(37-32(41)26-10-14-35-15-11-26)8-9-30(29)45-25(3)7-5-6-18-44-31(23)21-38(4)33(42)27-12-16-36-17-13-27/h8-17,19,23-25,31,40H,5-7,18,20-22H2,1-4H3,(H,37,41)/t23-,24+,25+,31-/m0/s1		chebi:24995		lincs	LSM-37391;	;formula	C34H43N5O6
chebi:31262				benserazide hydrochloride		benserazide HCl	Ro 4-4602/001	C10H16ClN3O5	2'-(2,3,4-trihydroxybenzyl)-DL-serinohydrazide monohydrochloride	Cl.NC(CO)C(=O)NNCc1ccc(O)c(O)c1O	DL-serine 2-(2,3,4-trihydroxybenzyl)hydrazine hydrochloride	3-hydroxy-1-oxo-1-[2-(2,3,4-trihydroxybenzyl)hydrazinyl]propan-2-aminium chloride	293.70400	InChI=1S/C10H15N3O5.ClH/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16;/h1-2,6,12,14-17H,3-4,11H2,(H,13,18);1H	ULFCBIUXQQYDEI-UHFFFAOYSA-N	2-amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanehydrazide hydrochloride				cas	14919-77-8;	;kegg	D01653;	;reaxys	6494463;	;formula	C10H16ClN3O5
chebi:30754		chebi:22578	chebi:22577	chebi:40980	chebi:2757		anthranilic acid		2-AMINOBENZOIC ACID	o-Aminobenzoic acid	RWZYAGGXGHYGMB-UHFFFAOYSA-N	Nc1ccccc1C(O)=O	2-aminobenzoic acid	InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)	137.13600	o-Aminobenzoesaeure	o-aminobenzoic acid	Vitamin L1	2-Aminobenzoesaeure	o-carboxyaniline	2-carboxyaniline	C7H7NO2	Anthranilic acid		chebi:22495		wikipedia	Anthranilic_acid;	;pdbechem	BE2;	;kegg	C00108;	;formula	C7H7NO2;	;cas	118-92-3;	;metacyc	ANTHRANILATE;	;knapsack	C00007382;	;pmid	22321994	22784643	19745702	20511543	11680877	22341575	9784247;	;beilstein	471803;	;hmdb	HMDB01123;	;gmelin	3397;	;drugbank	DB04166;	;reaxys	471803
chebi:101517				3-chloro-N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide		InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-7-5-6-19(24)12-21)22(32-4)14-25(3)33(28,29)20-10-8-18(23)9-11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17-,22+/m0/s1	C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC	C22H30Cl2N2O6S2	JTCZGLOUSBJUER-PNLZDCPESA-N	553.522		chebi:35358		lincs	LSM-12880;	;formula	C22H30Cl2N2O6S2
chebi:92804				1-[2-(2,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene		JDBCWSHYEQUBLW-UHFFFAOYSA-N	InChI=1S/C18H20O4/c1-19-15-8-7-14(18(12-15)22-4)6-5-13-9-16(20-2)11-17(10-13)21-3/h5-12H,1-4H3	C18H20O4	300.350	COC1=CC(=C(C=C1)C=CC2=CC(=CC(=C2)OC)OC)OC				lincs	LSM-3013;	;formula	C18H20O4
chebi:87083				beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->6)-\{alpha-L-Fucp-(1->4)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)]-beta-D-GlcppNAc-(1->3)\}-beta-D-Gal-(1->4)-D-Glcp		IFXACYDZKIQNBA-DMKKLWPTSA-N	Galb1-4(Fuca1-3)GlcNAcb1-6(Fuca1-4(Fuca1-2Galb1-3)GlcNAcb1-3)Galb1-4Glc	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	C58H98N2O43	alpha-L-fucosyl-(1->4)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-D-glucose	6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	InChI=1S/C58H98N2O43/c1-12-25(68)31(74)38(81)53(88-12)98-45-21(10-65)95-52(24(60-16(5)67)47(45)101-58-49(35(78)29(72)18(7-62)93-58)103-55-40(83)33(76)27(70)14(3)90-55)102-48-30(73)22(96-57(42(48)85)97-43-19(8-63)91-50(86)37(80)36(43)79)11-87-51-23(59-15(4)66)46(100-54-39(82)32(75)26(69)13(2)89-54)44(20(9-64)94-51)99-56-41(84)34(77)28(71)17(6-61)92-56/h12-14,17-58,61-65,68-86H,6-11H2,1-5H3,(H,59,66)(H,60,67)/t12-,13-,14-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48-,49+,50?,51+,52-,53-,54-,55-,56-,57-,58-/m0/s1	1511.38630	beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)-{alpha-L-Fuc-(1->4)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->3)}-beta-D-Gal-(1->4)-D-Glc	alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose				pmid	25568069;	;formula	C58H98N2O43
chebi:16400		chebi:19860	chebi:38341	chebi:1362	chebi:11682		gossypetin		3,3',4',5,7,8-Hexahydroxyflavone	2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-4H-chromen-4-one	Equisporol	C15H10O8	YRRAGUMVDQQZIY-UHFFFAOYSA-N	InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H	318.23510	Articulatidin	Gossypetin	Oc1ccc(cc1O)-c1oc2c(O)c(O)cc(O)c2c(=O)c1O		chebi:52267		wikipedia	Gossypetin;	;lincs	LSM-36971;	;kegg	C04109;	;formula	C15H10O8	318.23510;	;lipid_maps_instance	LMPK12113231;	;beilstein	332194;	;patent	JP55054883	WO0103681;	;metacyc	334578-HEXAHYDROXYFLAVONE;	;knapsack	C00004721;	;pmid	2676226	19895818	8424824	22953867;	;cas	489-35-0;	;reaxys	332194
chebi:69787				shizukaol H		InChI=1S/C40H44O14/c1-15-6-27(42)53-14-39(49)23-9-22(23)37(3)25(39)10-21-19(13-51-28(43)11-24(41)36(48)52-12-15)35(47)54-40(21)26(37)8-18-17-7-20(17)38(4)30(18)31(40)29(32(44)33(38)45)16(2)34(46)50-5/h6,17,20,22-26,31,33,41,45,49H,7-14H2,1-5H3/b15-6+,29-16-/t17-,20-,22-,23+,24+,25-,26+,31+,33+,37+,38+,39+,40+/m1/s1	PHCXHKSHMYZRPK-WPCIVLODSA-N	748.76900	[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\\C(=C(\\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\\C=C(C)\\COC(=O)[C@@H](O)CC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O	Methyl (2Z)-2-[(1S,9S,13E,18S,19S,21R,22S,23S,26S,28R,29S,30R,33R,36R)-9,18,30-trihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.1[25,29].0[1,23].0[4,34].0[19,21] .0[22,36].0[26,28].0[33,37]]heptatriaconta-4(34),13,25(37)-trien-32-ylidene]propanoate	C40H44O14				pmid	21650224;	;formula	C40H44O14
chebi:74163				dTDP-4-dehydro-6-deoxy-beta-D-gulose		PSXWNITXWWECNY-ILILVKBRSA-N	thymidine 5'-[3-(4-dehydro-6-deoxy-beta-D-gulopyranosyl) dihydrogen diphosphate]	C16H24N2O15P2	C[C@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O	546.31370	thymidine 5'-[3-(6-deoxy-beta-D-ribo-hexopyranos-4-ulosyl) dihydrogen diphosphate]	dTDP-4-keto-6-deoxy-beta-D-gulose	InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12-,13-,15+/m1/s1				pmid	15049360;	;formula	C16H24N2O15P2;	;metacyc	CPD-15548
chebi:101477				[(3S)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone		InChI=1S/C31H37FN4O3S/c1-31(2,3)40(39)36-20-24-19-26(30(38)35-14-12-34(4)13-15-35)33-29(28(24)27(36)11-16-37)23-9-5-7-21(17-23)22-8-6-10-25(32)18-22/h5-10,17-19,27,37H,11-16,20H2,1-4H3/t27-,40?/m0/s1	564.716	C31H37FN4O3S	BKCTXULBENSKFX-OVCFAJSKSA-N	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)F)C(=O)N5CCN(CC5)C				lincs	LSM-12840;	;formula	C31H37FN4O3S
chebi:111954				1-(2,5-difluorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C30H33F2N5O5/c1-18-15-37(29(39)24-7-5-6-12-33-24)19(2)17-42-26-11-9-21(14-22(26)28(38)36(3)16-27(18)41-4)34-30(40)35-25-13-20(31)8-10-23(25)32/h5-14,18-19,27H,15-17H2,1-4H3,(H2,34,35,40)/t18-,19+,27-/m0/s1	BPZWTLHMBRUMNW-CUMRGQLISA-N	C30H33F2N5O5	581.611	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=N4		chebi:24995		lincs	LSM-23367;	;formula	C30H33F2N5O5
chebi:96275				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide		InChI=1S/C23H35N5O5S/c1-17-7-5-8-21(11-17)34(31,32)26(4)14-22-18(2)13-27(19(3)15-29)23(30)9-6-10-28-20(16-33-22)12-24-25-28/h5,7-8,11-12,18-19,22,29H,6,9-10,13-16H2,1-4H3/t18-,19-,22+/m1/s1	GSLUEEWCAUTOBV-KNKQGSTJSA-N	C23H35N5O5S	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)[C@H](C)CO	493.621		chebi:24995		lincs	LSM-7654;	;formula	C23H35N5O5S
chebi:114240				3-(4-ethyl-1-piperazinyl)-5-methylpyridazino[3,4-b][1,4]benzoxazine		WCZLZKLICVOKBC-UHFFFAOYSA-N	InChI=1S/C17H21N5O/c1-3-21-8-10-22(11-9-21)16-12-14-17(19-18-16)23-15-7-5-4-6-13(15)20(14)2/h4-7,12H,3,8-11H2,1-2H3	C17H21N5O	CCN1CCN(CC1)C2=NN=C3C(=C2)N(C4=CC=CC=C4O3)C	311.382				lincs	LSM-25701;	;formula	C17H21N5O
chebi:74736				N(1)-methyladenosine 5'-monophosphate		Cn1cnc2n(cnc2c1=N)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	InChI=1S/C11H16N5O7P/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11-12,17-18H,2H2,1H3,(H2,19,20,21)/t5-,7-,8-,11-/m1/s1	N(1)-methyl-AMP	BKBYKEWNXKDACS-IOSLPCCCSA-N	N(1)-methyladenosine 5'-phosphate	1-methyladenosine 5'-(dihydrogen phosphate)		chebi:37021		reaxys	631171;	;formula	
chebi:68257				platensic acid methyl ester		InChI=1S/C18H24O4/c1-16(6-5-14(20)21-3)13(19)4-7-18-9-11-8-12(15(16)18)22-17(11,2)10-18/h4,7,11-12,15H,5-6,8-10H2,1-3H3/t11-,12+,15+,16-,17+,18+/m1/s1	C18H24O4	NUIVTFDVMXNHQW-URWOFZPHSA-N	[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)OC)[C@]31[H]	304.38080	methyl platensinoate	methyl 3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoate		chebi:3992	chebi:37407	chebi:25248		reaxys	19006908;	;formula	C18H24O4;	;pmid	19874023	21214253
chebi:125546				8-chloro-10-[3-(dimethylamino)propyl]phenothiazine-2,3-diol		CN(C)CCCN1C2=CC(=C(C=C2SC3=C1C=C(C=C3)Cl)O)O	350.865	InChI=1S/C17H19ClN2O2S/c1-19(2)6-3-7-20-12-8-11(18)4-5-16(12)23-17-10-15(22)14(21)9-13(17)20/h4-5,8-10,21-22H,3,6-7H2,1-2H3	C17H19ClN2O2S	ZCBSXRWEKNAYOU-UHFFFAOYSA-N				lincs	LSM-37065;	;formula	C17H19ClN2O2S
chebi:128952				(2R)-2-[(4R,5S)-8-(1-cyclohexenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=CC=C4F)[C@H](C)CO	InChI=1S/C28H37FN2O4S/c1-20-16-31(21(2)19-32)36(33,34)28-14-13-23(22-9-5-4-6-10-22)15-26(28)35-27(20)18-30(3)17-24-11-7-8-12-25(24)29/h7-9,11-15,20-21,27,32H,4-6,10,16-19H2,1-3H3/t20-,21-,27-/m1/s1	C28H37FN2O4S	PXFBSPNBWQCPHK-LGVUCKNBSA-N	516.670				lincs	LSM-40504;	;formula	C28H37FN2O4S
chebi:104538				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C19H31N3O5S	413.533	InChI=1S/C19H31N3O5S/c1-6-28(24,25)21-15-7-8-16-17(9-15)27-12-14(3)20-10-13(2)18(26-5)11-22(4)19(16)23/h7-9,13-14,18,20-21H,6,10-12H2,1-5H3/t13-,14+,18+/m1/s1	UUGFFVUSGWAEDZ-GLJUWKHASA-N	CCS(=O)(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN[C@H](CO2)C)C)OC)C		chebi:24995		lincs	LSM-15902;	;formula	C19H31N3O5S
chebi:125202				(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)-1-triazolyl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-1-benzo[cd]indolyl)-1-prop-2-enyl-2-spiro[indole-3,2'-oxolane]one		InChI=1S/C41H43N5O5Si/c1-6-21-45-34-18-13-29(46-35-12-8-10-27-9-7-11-32(37(27)35)39(46)48)24-33(34)41(40(45)49)26(2)38(52(4,5)31-16-14-30(50-3)15-17-31)36(51-41)19-22-44-25-28(20-23-47)42-43-44/h6-18,24-26,36,38,47H,1,19-23H2,2-5H3/t26-,36+,38-,41+/m0/s1	C41H43N5O5Si	GXOHVFDPSWVPKP-WXDSMJSUSA-N	713.898	C[C@H]1[C@@H]([C@H](O[C@@]12C3=C(C=CC(=C3)N4C5=CC=CC6=C5C(=CC=C6)C4=O)N(C2=O)CC=C)CCN7C=C(N=N7)CCO)[Si](C)(C)C8=CC=C(C=C8)OC				lincs	LSM-36670;	;formula	C41H43N5O5Si
chebi:15982		chebi:14004	chebi:23328	chebi:3784		cob(I)alamin		Vitamin B12s	C62H89CoN13O14P	1330.35570	OMAOKVYASDIYQG-DSRCUDDDSA-M	InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+1/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1	vitamin B-12s	[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-4]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O	cob(I)alamin	Cob(I)alamin		chebi:30411		cas	18534-66-2;	;kegg	C00853;	;gmelin	887721;	;formula	C62H89CoN13O14P;	;come	MOL000034
chebi:73813				Arg-Gln		Arginyl-Glutamine	L-Arg-L-Gln	InChI=1S/C11H22N6O4/c12-6(2-1-5-16-11(14)15)9(19)17-7(10(20)21)3-4-8(13)18/h6-7H,1-5,12H2,(H2,13,18)(H,17,19)(H,20,21)(H4,14,15,16)/t6-,7-/m0/s1	L-arginyl-L-glutamine	N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(O)=O	302.33020	C11H22N6O4	arginylglutamine	RQ	PMGDADKJMCOXHX-BQBZGAKWSA-N		chebi:46761		hmdb	HMDB28707;	;reaxys	1716638;	;formula	C11H22N6O4
chebi:27694		chebi:2059	chebi:20571		5-Glutamyl-taurine		WGXUDTHMEITUBO-YFKPBYRVSA-N	InChI=1S/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/t5-/m0/s1	254.262	5-glutamyl-taurine	N[C@@H](CCC(=O)NCCS(O)(=O)=O)C(O)=O	C7H14N2O6S	5-Glutamyl-taurine		chebi:46761		kegg	C05844;	;formula	C7H14N2O6S
chebi:79060				icas#12		5R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-hexanoic acid	(5R)-5-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}hexanoic acid	C[C@H](CCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12	405.44160	AHNZPQNYGMNACV-PNNYZDKCSA-N	InChI=1S/C21H27NO7/c1-12(6-5-9-19(24)25)27-21-17(23)10-18(13(2)28-21)29-20(26)15-11-22-16-8-4-3-7-14(15)16/h3-4,7-8,11-13,17-18,21-23H,5-6,9-10H2,1-2H3,(H,24,25)/t12-,13+,17-,18-,21-/m1/s1	C21H27NO7		chebi:79024	chebi:25384		smid	icas%2312%0D;	;cas	1355682-92-6;	;pmid	22239548;	;formula	C21H27NO7;	;reaxys	22233425
chebi:128847				N-[(3R,9R,10S)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		InChI=1S/C34H52N4O7S/c1-25-22-38(26(2)24-39)34(41)30-21-28(35-33(40)16-12-19-36(4)5)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-37(6)46(42,43)29-14-8-7-9-15-29/h7-9,14-15,17-18,21,25-27,32,39H,10-13,16,19-20,22-24H2,1-6H3,(H,35,40)/t25-,26-,27+,32-/m0/s1	660.867	XJDNFUDAKLJUOC-WASVBOSJSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3	C34H52N4O7S		chebi:24995		lincs	LSM-40399;	;formula	C34H52N4O7S
chebi:47182				\{[5-(3-\{[1-(benzylsulfonyl)piperidin-4-yl]amino\}phenyl)-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxy\}acetic acid		C25H25BrN6O5S2	{[5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-2-(2H-TETRAZOL-5-YL)-3-THIENYL]OXY}ACETIC ACID	{[5-(3-{[1-(benzylsulfonyl)piperidin-4-yl]amino}phenyl)-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxy}acetic acid	633.53944		chebi:35358		pdbechem	902;	;formula	C25H25BrN6O5S2
chebi:103424				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	602.806	PLFJTCJSGHSPAZ-SODQHWRNSA-N	InChI=1S/C33H54N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24+,25-,30-/m0/s1	C33H54N4O6		chebi:24995		lincs	LSM-14768;	;formula	C33H54N4O6
chebi:93494				2-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid		C15H9FN2O3	InChI=1S/C15H9FN2O3/c16-12-8-4-3-7-11(12)14-17-13(18-21-14)9-5-1-2-6-10(9)15(19)20/h1-8H,(H,19,20)	C1=CC=C(C(=C1)C2=NOC(=N2)C3=CC=CC=C3F)C(=O)O	284.243	GPZQHEQWDRYNJH-UHFFFAOYSA-N				lincs	LSM-3914;	;formula	C15H9FN2O3
chebi:7441				NOPM		2-(2-Naphthoxy)propionic acid methyl ester	COC(=O)C(C)Oc1ccc2ccccc2c1	230.260	C14H14O3	InChI=1S/C14H14O3/c1-10(14(15)16-2)17-13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3	NOPM	XPUKIATWMAOOFP-UHFFFAOYSA-N		chebi:25384		kegg	C11492;	;formula	C14H14O3
chebi:131950				2-aminobenzoylacetic acid		POAXUNDIOGWQOC-UHFFFAOYSA-N	InChI=1S/C9H9NO3/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4H,5,10H2,(H,12,13)	C9H9NO3	3-(2-aminophenyl)-3-oxopropanoic acid	C=1(C(=CC=CC1)N)C(CC(O)=O)=O	179.173		chebi:47881		pmid	25960261;	;formula	C9H9NO3;	;reaxys	3259227
chebi:99209				4-fluoro-N-[(5S,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C24H32FN3O5S	493.593	InChI=1S/C24H32FN3O5S/c1-16-13-27(3)17(2)15-33-22-12-19(26-34(30,31)20-9-6-18(25)7-10-20)8-11-21(22)24(29)28(4)14-23(16)32-5/h6-12,16-17,23,26H,13-15H2,1-5H3/t16-,17-,23-/m1/s1	ACNNVQUQXFZAIX-SEPYTNNBSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-10588;	;formula	C24H32FN3O5S
chebi:41203				N-\{(1S)-1-[(1R)-2-benzyloxy-1-cyanoethylcarbamoyl]-3-methylbutyl\}morpholine-4-carboxamide		N-[(1R)-2-(benzyloxy)-1-cyanoethyl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide	402.48746	MORPHOLINE-4-CARBOXYLIC ACID [1S-(2-BENZYLOXY-1R-CYANO-ETHYLCARBAMOYL)-3-METHYL-BUTYL]AMIDE	[H]N(C(=O)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C#N)C([H])([H])OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	LXEDKIMJQBOMSU-MOPGFXCFSA-N	InChI=1S/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1	C21H30N4O4		chebi:18379		pdbechem	BLN;	;formula	C21H30N4O4
chebi:122352				2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[(2-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		439.505	C24H29N3O5	InChI=1S/C24H29N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-13,16,18,20,22,28H,14-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18-,20+,22-/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3OC	WADXMENNSPGANR-QTUQIOHYSA-N				lincs	LSM-33795;	;formula	C24H29N3O5
chebi:57614				ITP(3-)		inosine 5'-triphosphate(3-)	inosine triphosphate(3-)	InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1	O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O	inosine 5'-triphosphate	HAEJPQIATWHALX-KQYNXXCUSA-K	inosine triphosphate trianion	ITP trianion	5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]inosine	C10H12N4O14P3	inosine triphosphate	505.14200	inosine 5'-triphosphate trianion				beilstein	4344695;	;formula	C10H12N4O14P3
chebi:39449				2-undecenoic acid		Undec-2-ensaeure	184.27530	C11H20O2	2-Undecensaeure	2-undecenoic acids	2-undecenoic acid	undec-2-enoic acid	acide 2-undecenoique	IGBBVTAVILYDIO-UHFFFAOYSA-N	Undecen-2-saeure	2-Undecensaeuren	11:1, n-9	undec-2-enoic acids	[H]C(CCCCCCCC)=C([H])C(O)=O	acido 2-undecenoico	InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)	2-hendecenoic acids	C11:1, n-9	2-hendecenoic acid		chebi:79020	chebi:39448		cas	4189-02-0;	;beilstein	1759751;	;reaxys	1759751;	;formula	C11H20O2;	;lipid_maps_instance	LMFA01030034
chebi:61312				5-hydroxypseudobaptigenin		298.24700	Oc1cc(O)c2c(c1)occ(-c1ccc3OCOc3c1)c2=O	3-(benzo[d][1,3]dioxol-5-yl)-5,7-dihydroxy-4H-chromen-4-one	BNFXYMBRFDJYCH-UHFFFAOYSA-N	3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-4H-1-benzopyran-4-one	5,7-dihydroxy-3',4'-(methylenedioxy)isoflavone	C16H10O6	InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2	3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-4H-chromen-4-one		chebi:55465		metacyc	CPD-12508;	;reaxys	309023;	;formula	C16H10O6;	;lipid_maps_instance	LMPK12050252
chebi:125012				(1S,5R)-7-[4-(2-fluorophenyl)phenyl]-3-[(1-methyl-4-imidazolyl)sulfonyl]-3,6-diazabicyclo[3.1.1]heptane		InChI=1S/C21H21FN4O2S/c1-25-12-20(23-13-25)29(27,28)26-10-18-21(19(11-26)24-18)15-8-6-14(7-9-15)16-4-2-3-5-17(16)22/h2-9,12-13,18-19,21,24H,10-11H2,1H3/t18-,19+,21?	C21H21FN4O2S	412.482	GMNZGGJWOJJWDN-PMSBKCLSSA-N	CN1C=C(N=C1)S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=CC=C5F				lincs	LSM-36474;	;formula	C21H21FN4O2S
chebi:128156				(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-yl-1'-(2-thiazolylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		CC(C)NC(=O)N1CC2(CCN(CC2)CC3=NC=CS3)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C	PPRTXVLQEFGUPH-OAQYLSRUSA-N	497.655	InChI=1S/C26H35N5O3S/c1-17(2)28-25(33)31-16-26(7-10-30(11-8-26)14-22-27-9-12-35-22)23-19-6-5-18(34-4)13-20(19)29(3)24(23)21(31)15-32/h5-6,9,12-13,17,21,32H,7-8,10-11,14-16H2,1-4H3,(H,28,33)/t21-/m1/s1	C26H35N5O3S				lincs	LSM-39711;	;formula	C26H35N5O3S
chebi:113813				N-[[(2S,3S)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methyl-2-thiophenesulfonamide		C22H31N3O5S2	InChI=1S/C22H31N3O5S2/c1-15-12-25(16(2)14-26)22(27)17-8-6-9-18(23(3)4)21(17)30-19(15)13-24(5)32(28,29)20-10-7-11-31-20/h6-11,15-16,19,26H,12-14H2,1-5H3/t15-,16-,19+/m0/s1	481.632	ITZNTWNJFRQWKT-TXPKVOOTSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CS3)[C@@H](C)CO		chebi:23665		lincs	LSM-25245;	;formula	C22H31N3O5S2
chebi:85415				(Z)-hex-3-enoyl-CoA(4-)		cis-hex-3-enoyl-CoA(4-)	859.63200	C27H40N7O17P3S	cis-hex-3-enoyl-coenzyme A(4-)	SKDDJNFRAZIJIG-KEOONSNPSA-J	cis-3-hexenoyl-coenzyme A(4-)	(3Z)-hexenoyl-CoA	CC\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/b6-5-/t16-,20-,21-,22+,26-/m1/s1	cis-3-hexenoyl-CoA(4-)	(Z)-hex-3-enoyl-coenzyme A(4-)	(3Z)-hexenoyl-CoA(4-)	(3Z)-hexenoyl-coenzyme A(4-)		chebi:90546	chebi:77331		formula	C27H40N7O17P3S
chebi:65204				Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0)(2-)		CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC	C60H115NO27P2	(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphinato)-beta-D-mannopyranosyl]oxy}cyclohexyl phosphate	WIOUEBUIPRZJNK-FVMRZCOXSA-L	1344.49310	InChI=1S/C60H117NO27P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(63)43(65)59(78)61-38(42(64)39(62)34-32-30-28-26-24-16-14-12-10-8-6-4-2)36-83-89(79,80)88-58-54(76)50(72)49(71)53(75)57(58)86-60-55(77)45(67)44(66)41(85-60)37-84-90(81,82)87-56-51(73)47(69)46(68)48(70)52(56)74/h38-58,60,62-77H,3-37H2,1-2H3,(H,61,78)(H,79,80)(H,81,82)/p-2/t38-,39?,40?,41+,42-,43?,44+,45-,46-,47-,48+,49+,50+,51+,52+,53-,54+,55-,56-,57+,58+,60-/m0/s1		chebi:64992		formula	C60H115NO27P2
chebi:23022				carboxy-2-hydroxymuconate semialdehyde		carboxy-2-hydroxymuconate semialdehyde		chebi:25422		
chebi:105609				4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid		CITRBORWAIVSJU-UHFFFAOYSA-N	C10H6F6O3	C1=CC(=CC=C1C(=O)O)OC(C(C(F)(F)F)F)(F)F	288.144	InChI=1S/C10H6F6O3/c11-8(9(12,13)14)10(15,16)19-6-3-1-5(2-4-6)7(17)18/h1-4,8H,(H,17,18)		chebi:22723		lincs	LSM-16972;	;formula	C10H6F6O3
chebi:129269				N-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		RTHCXGNRZPZERE-WIZGYELTSA-N	C32H46FN3O6S	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4CC4	619.790	InChI=1S/C32H46FN3O6S/c1-22-18-36(23(2)21-37)32(38)29-17-27(34-43(39,40)28-13-10-26(33)11-14-28)12-15-30(29)42-24(3)7-5-6-16-41-31(22)20-35(4)19-25-8-9-25/h10-15,17,22-25,31,34,37H,5-9,16,18-21H2,1-4H3/t22-,23+,24+,31+/m1/s1		chebi:24995		lincs	LSM-40820;	;formula	C32H46FN3O6S
chebi:41527				octaethyleneglycol monododecyl ether		n-dodecyl octaethylene glycol monoether	YYELLDKEOUKVIQ-UHFFFAOYSA-N	Octaethyleneglycol-dodecylmonoether	Octaethyleneglycol monododecyl ether	dodecyloctaethyleneglycol monoether	InChI=1S/C28H58O9/c1-2-3-4-5-6-7-8-9-10-11-13-30-15-17-32-19-21-34-23-25-36-27-28-37-26-24-35-22-20-33-18-16-31-14-12-29/h29H,2-28H2,1H3	3,6,9,12,15,18,21,24-octaoxahexatriacontan-1-ol	O-DODECANYL OCTAETHYLENE GLYCOL	538.75472	C28H58O9	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO		chebi:46792		cas	3055-98-9;	;beilstein	1893466;	;pdbechem	CE1;	;formula	C28H58O9
chebi:78982				(2E,13R)-13-hydroxytetradec-2-enoic acid		C[C@@H](O)CCCCCCCCC\\C=C\\C(O)=O	InChI=1S/C14H26O3/c1-13(15)11-9-7-5-3-2-4-6-8-10-12-14(16)17/h10,12-13,15H,2-9,11H2,1H3,(H,16,17)/b12-10+/t13-/m1/s1	(2E,13R)-13-hydroxytetradec-2-enoic acid	C14H26O3	242.35440	BZYRRBQRPOVBLC-RSKUSDAESA-N		chebi:15904	chebi:79020	chebi:78954	chebi:131869		formula	C14H26O3
chebi:108971				acetic acid [4-[[(3aS,4R,9aS,9bR)-2-(2-naphthalenyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[1,2]pyrrolo[3,5-b]pyridazin-4-yl]-oxomethyl]phenyl] ester		InChI=1S/C28H21N3O5/c1-16(32)36-21-12-9-18(10-13-21)26(33)25-24-23(22-7-4-14-29-31(22)25)27(34)30(28(24)35)20-11-8-17-5-2-3-6-19(17)15-20/h2-15,22-25H,1H3/t22-,23-,24-,25+/m0/s1	CC(=O)OC1=CC=C(C=C1)C(=O)[C@H]2[C@@H]3[C@H]([C@H]4N2N=CC=C4)C(=O)N(C3=O)C5=CC6=CC=CC=C6C=C5	C28H21N3O5	DZIALMJGWGUREU-OJJQZRKESA-N	479.484		chebi:76224		lincs	LSM-20369;	;formula	C28H21N3O5
chebi:102831				N-[(2S,3R,6R)-6-[2-(cyclobutylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		C1CC(C1)NC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3CC3	C16H24N2O4	InChI=1S/C16H24N2O4/c19-9-14-13(18-16(21)10-4-5-10)7-6-12(22-14)8-15(20)17-11-2-1-3-11/h6-7,10-14,19H,1-5,8-9H2,(H,17,20)(H,18,21)/t12-,13+,14+/m0/s1	308.373	RGLUKSSVDYQFDC-BFHYXJOUSA-N				lincs	LSM-14177;	;formula	C16H24N2O4
chebi:69446				3,4-dihydroxyacetophenone		C8H8O3	4-Acetylpyrocatechol	Ethanone, 1-(3,4-dihydroxyphenyl)-	152.14730	InChI=1S/C8H8O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3	UCQUAMAQHHEXGD-UHFFFAOYSA-N	CC(=O)c1ccc(O)c(O)c1		chebi:22187		kegg	C10675;	;chemidplus	0001197097;	;formula	C8H8O3;	;cas	1197-09-7;	;pmid	21848266;	;knapsack	C00002693
chebi:96747				(8R,9S)-9-[(dimethylamino)methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C17H31N5O3/c1-13-8-22(14(2)11-23)17(24)6-5-7-21-9-15(18-19-21)12-25-16(13)10-20(3)4/h9,13-14,16,23H,5-8,10-12H2,1-4H3/t13-,14-,16-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C)N=N2)[C@H](C)CO	353.460	C17H31N5O3	WAHUPRWPWKVPJH-IIAWOOMASA-N		chebi:24995		lincs	LSM-8126;	;formula	C17H31N5O3
chebi:65707				cyclomontanin C		cyclo(L-asparaginyl-L-phenylalanyl-L-prolyl-L-prolyl-L-threonyl-L-phenylalanyl-L-asparaginyl-L-histidyl-L-valyl)	1054.15760	InChI=1S/C51H67N13O12/c1-27(2)41-48(73)59-35(24-40(53)67)45(70)60-36(21-30-14-8-5-9-15-30)50(75)64-19-11-17-38(64)51(76)63-18-10-16-37(63)47(72)62-42(28(3)65)49(74)58-32(20-29-12-6-4-7-13-29)43(68)57-34(23-39(52)66)44(69)56-33(46(71)61-41)22-31-25-54-26-55-31/h4-9,12-15,25-28,32-38,41-42,65H,10-11,16-24H2,1-3H3,(H2,52,66)(H2,53,67)(H,54,55)(H,56,69)(H,57,68)(H,58,74)(H,59,73)(H,60,70)(H,61,71)(H,62,72)/t28-,32+,33+,34+,35+,36+,37+,38+,41+,42+/m1/s1	POVFXEIWKRHEKP-GCGRWEQZSA-N	[H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(NC2=O)[C@@H](C)O)C(C)C	C51H67N13O12		chebi:24613		pmid	18687006;	;formula	C51H67N13O12;	;reaxys	18864003
chebi:105726				N-[(4-chlorophenyl)methyl]-2-(2,4-dioxo-1H-pyrimidin-6-yl)acetamide		C1=CC(=CC=C1CNC(=O)CC2=CC(=O)NC(=O)N2)Cl	293.706	NVAVJMPQPXAMKX-UHFFFAOYSA-N	InChI=1S/C13H12ClN3O3/c14-9-3-1-8(2-4-9)7-15-11(18)5-10-6-12(19)17-13(20)16-10/h1-4,6H,5,7H2,(H,15,18)(H2,16,17,19,20)	C13H12ClN3O3		chebi:37622		lincs	LSM-17088;	;formula	C13H12ClN3O3
chebi:87781				(3S)-3-hydroxyoleoyl-CoA		C39H68N7O18P3S	(3S,9Z)-3-hydroxyoctadec-9-enoyl-CoA	(3S)-3-hydroxyoleoyl-coenzyme A	1047.982	InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11-12,25-28,32-34,38,47,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b12-11-/t27-,28+,32+,33+,34-,38+/m0/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S,9Z)-3-hydroxyoctadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	LHAYYTCFPMUQNR-DFXYPYGHSA-N	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C[C@H](CCCCC/C=C\\CCCCCCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	(3S,9Z)-3-hydroxyoctadec-9-enoyl-coenzyme A		chebi:20060	chebi:15455	chebi:51006	chebi:33184		formula	C39H68N7O18P3S
chebi:80843				Leonurine		Norboldine	InChI=1S/C14H21N3O5/c1-20-10-7-9(8-11(21-2)12(10)18)13(19)22-6-4-3-5-17-14(15)16/h7-8,18H,3-6H2,1-2H3,(H4,15,16,17)	311.33360	COc1cc(cc(OC)c1O)C(=O)OCCCCNC(N)=N	WNGSUWLDMZFYNZ-UHFFFAOYSA-N	C14H21N3O5		chebi:27115		cas	24697-74-3;	;kegg	C16985;	;formula	C14H21N3O5
chebi:29168		chebi:15174	chebi:10679		tRNA(Gln)		C15H21N5O10PR(C5H8O6PR)n	glutamine tRNA	transfer RNA-Gln	tRNA(Gln)		chebi:15176		kegg	C01640;	;formula	C15H21N5O10PR(C5H8O6PR)n
chebi:127627				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		C29H32Cl2N4O4	InChI=1S/C29H32Cl2N4O4/c1-18-14-35(19(2)17-36)29(38)23-13-22(33-28(37)21-8-10-32-11-9-21)5-7-26(23)39-27(18)16-34(3)15-20-4-6-24(30)25(31)12-20/h4-13,18-19,27,36H,14-17H2,1-3H3,(H,33,37)/t18-,19+,27-/m1/s1	571.496	GNLIZSFOCYRQDY-VXLXPWSCSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO		chebi:25529		lincs	LSM-39184;	;formula	C29H32Cl2N4O4
chebi:60273				1,2-dilauroyl-sn-glycero-3-phosphocholine(1+)		Dilauroylphosphatidylcholine	Dilaurylphosphatidylcholine	InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/p+1/t30-/m1/s1	1,2-Dlpc	1,2-Dilauroylphosphatidylcholine	CCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC	622.83420	1,2-Dilauroyl-sn-glycero-3-phosphocholine	IJFVSSZAOYLHEE-SSEXGKCCSA-O	C32H65NO8P	Dilauroyl lecithin		chebi:16110		cas	18285-71-7;	;pmid	3512434;	;formula	C32H65NO8P
chebi:90198				alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		C74H124N4O56	AIEXLLMNIOXBIG-QBYPUUFASA-N	[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)NC(=O)C)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)NC(=O)C)O)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O[C@H]%11[C@@H]([C@H](C(O[C@@H]%11CO)O)NC(C)=O)O)NC(C)=O)O	alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	1965.773	Gala1-3Galb1-4GlcNAcb1-2Mana1-6(Gala1-3Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAc	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-beta-D-mannosyl-(1->3)-[alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-beta-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	Gala1-3Galb1-4GlcNAcb1-2Mana1-3(Gala1-3Galb1-4GlcNAcb1-2Mana1-6)Manb1-4GlcNAcb1-4GlcNAc	InChI=1S/C74H124N4O56/c1-16(89)75-31-42(100)55(26(11-85)115-64(31)113)126-65-32(76-17(2)90)43(101)58(27(12-86)122-65)129-72-54(112)61(132-74-63(49(107)38(96)23(8-82)121-74)134-67-34(78-19(4)92)45(103)57(29(14-88)124-67)128-71-53(111)60(40(98)25(10-84)119-71)131-69-51(109)47(105)36(94)21(6-80)117-69)41(99)30(125-72)15-114-73-62(48(106)37(95)22(7-81)120-73)133-66-33(77-18(3)91)44(102)56(28(13-87)123-66)127-70-52(110)59(39(97)24(9-83)118-70)130-68-50(108)46(104)35(93)20(5-79)116-68/h20-74,79-88,93-113H,5-15H2,1-4H3,(H,75,89)(H,76,90)(H,77,91)(H,78,92)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42-,43-,44-,45-,46+,47+,48+,49+,50-,51-,52-,53-,54+,55-,56-,57-,58-,59+,60+,61+,62+,63+,64?,65+,66+,67+,68-,69-,70+,71+,72+,73+,74-/m1/s1	Galalpha1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAc	alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc				pmid	25568069;	;formula	C74H124N4O56
chebi:74823				Ser-Val		SV	InChI=1S/C8H16N2O4/c1-4(2)6(8(13)14)10-7(12)5(9)3-11/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1	204.22360	Serinyl-Valine	ILVGMCVCQBJPSH-WDSKDSINSA-N	L-seryl-L-valine	serylvaline	L-Ser-L-Val	CC(C)[C@H](NC(=O)[C@@H](N)CO)C(O)=O	C8H16N2O4		chebi:46761		hmdb	HMDB29052;	;reaxys	6595936;	;formula	C8H16N2O4
chebi:4798				entacapone		305.28612	Comtan	(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide	Comtess	N,N-diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl) acrylamide	Entacapone	JRURYQJSLYLRLN-BJMVGYQFSA-N	(E)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide	C14H15N3O5	entacapona	InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+	entacaponum	CCN(CC)C(=O)C(\\C#N)=C\\c1cc(O)c(O)c(c1)[N+]([O-])=O	entacapone		chebi:86421	chebi:18379	chebi:29347		wikipedia	Entacapone;	;kegg	D00781	C07943;	;formula	C14H15N3O5;	;drugbank	DB00494;	;cas	130929-57-6;	;patent	EP426468	US6599530	WO2005063693	US5135950;	;pmid	19879254	12952501	11586115	15992091	15698633	19578428	15878587	11244274	11732751	15875340;	;reaxys	8158723
chebi:29627				Megalomicin C2		InChI=1S/C49H86N2O17/c1-18-34-49(13,59)42(57)26(5)38(54)24(3)22-47(11,68-36-21-33(51(16)17)39(55)29(8)61-36)43(66-46-40(56)32(50(14)15)20-25(4)60-46)27(6)41(28(7)45(58)63-34)65-37-23-48(12,67-31(10)52)44(30(9)62-37)64-35(53)19-2/h24-30,32-34,36-37,39-44,46,55-57,59H,18-23H2,1-17H3/t24-,25-,26+,27+,28-,29+,30+,32+,33-,34-,36+,37+,39+,40-,41+,42-,43-,44+,46+,47-,48-,49-/m1/s1	975.212	C49H86N2O17	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)N(C)C	UAXBWJGWBJFVPK-ADJRBOKUSA-N	Megalomicin C2		chebi:25106		cas	49669-77-4;	;kegg	C11988;	;formula	C49H86N2O17
chebi:74068				erucoyl-CoA(4-)		C43H72N7O17P3S	CCCCCCCC\\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	13cis-docosenoyl-CoA(4-)	C22:1(n-9) -CoA(4-)	13Z-docosenoyl-CoA(4-)	13Z-docosenoyl-coenzyme A(4-)	OWGHRDKRIGXBJM-SPZFTOIUSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(13Z)-docosa-13-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b12-11-/t32-,36-,37-,38+,42-/m1/s1	(13Z)-docosenoyl-CoA	1084.05500		chebi:77331		formula	C43H72N7O17P3S
chebi:4868				estramustine		(17beta)-17-hydroxyestra-1(10),2,4-trien-3-yl bis(2-chloroethyl)carbamate	Estramustine	440.40300	FRPJXPJMRWBBIH-RBRWEJTLSA-N	[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21	Estradiol 3-(N,N-bis(2-chloroethyl)carbamate)	InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1	estramustine	C23H31Cl2NO3	estramustina	estramustinum	17beta-Estradiol 3-(bis(2-chloroethyl)carbamate)		chebi:23003		wikipedia	Estramustine;	;beilstein	5637599;	;kegg	D04066	C11228;	;hmdb	HMDB15327;	;formula	C23H31Cl2NO3;	;drugbank	DB01196;	;cas	2998-57-4;	;patent	BE646319	US3299104;	;lipid_maps_instance	LMST02010038;	;pmid	11131983	7638085	15762353;	;reaxys	5637599
chebi:132028				tauroursodeoxycholate		tauroursodeoxycholate	2-{[(3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethane-1-sulfonate	C26H44NO6S	498.698	InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1	BHTRKEVKTKCXOH-LBSADWJPSA-M	N-ursodeoxycholoyltaurine(1-)	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])C)[H])C	N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)taurine(1-)	2-[(3alpha,7beta-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate		chebi:33554		metacyc	CPD-18799;	;pmid	16332456;	;formula	C26H44NO6S;	;reaxys	3919128
chebi:8994				safrole		4-allylpyrocatechol formaldehyde acetal	shikimol	5-allyl-1,3-benzodioxole	3-(3,4-methylenedioxyphenyl)prop-1-ene	shikimole	5-(2-propenyl)-1,3-benzodioxole	4-allyl-1,2-methylenedioxybenzene	3,4-(methylenedioxy)allylbenzene	C=CCc1ccc2OCOc2c1	InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2	162.18520	m-allylpyrocatechin methylene ether	5-allyl-benzo[1,3]dioxole	1,2-methylenedioxy-4-allylbenzene	allylcatechol methylene ether	1-allyl-3,4-methylenedioxybenzene	safrol	C10H10O2	ZMQAAUBTXCXRIC-UHFFFAOYSA-N				wikipedia	Safrole;	;kegg	C10490;	;hmdb	HMDB33591;	;formula	C10H10O2;	;cas	94-59-7;	;pmid	19656034	21173435	23112005	21863093	21089955	7806308	7030889	21591240	14422	6191767	24150866	15334724;	;knapsack	C00002771;	;reaxys	136380
chebi:61177				eletriptan(1+)		C22H27N2O2S	[H][N+]1(C)CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12	383.52700	(2R)-1-methyl-2-({5-[2-(phenylsulfonyl)ethyl]-1H-indol-3-yl}methyl)pyrrolidinium	InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/p+1/t19-/m1/s1	PWVXXGRKLHYWKM-LJQANCHMSA-O				formula	C22H27N2O2S
chebi:91135				19-hydroxyprostaglandin H1		C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCC(C)O)O)CCCCCCC(O)=O	WIWFIKCSWKFLRM-UZTSRZBGSA-N	C20H34O6	InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-19(17)26-25-18)9-4-2-3-5-10-20(23)24/h11-12,14-19,21-22H,2-10,13H2,1H3,(H,23,24)/b12-11+/t14?,15-,16+,17+,18-,19+/m0/s1	370.481	7-{(1R,4S,5R,6R)-6-[(1E,3S)-3,7-dihydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl}heptanoic acid		chebi:61121	chebi:35681	chebi:26344	chebi:25702		pmid	10791960;	;formula	C20H34O6
chebi:90462				phosphatidylcholine (18:0/22:5)		PC(18:0/22:5)	1-stearoyl-2-docosapentaenoyl-GPC	C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*	311.226	PC 18:0/22:5	phosphatidylcholine 18:0/22:5	C10H18NO8P		chebi:64524		formula	C10H18NO8P
chebi:107044				N-[2-(1H-benzimidazol-2-yl)phenyl]-2-thiophen-2-ylacetamide		VGYIGRFYAPUFMC-UHFFFAOYSA-N	C1=CC=C(C(=C1)C2=NC3=CC=CC=C3N2)NC(=O)CC4=CC=CS4	InChI=1S/C19H15N3OS/c23-18(12-13-6-5-11-24-13)20-15-8-2-1-7-14(15)19-21-16-9-3-4-10-17(16)22-19/h1-11H,12H2,(H,20,23)(H,21,22)	C19H15N3OS	333.409				lincs	LSM-18398;	;formula	C19H15N3OS
chebi:59989				alpha-paratopyranosyl-(1->3)-alpha-D-mannopyranose		3,6-dideoxy-alpha-D-ribo-hexopyranosyl-(1->3)-alpha-D-mannopyranose	310.29770	3-O-alpha-paratopyranosyl-alpha-D-mannopyranose	alpha-Par-(1->3)-alpha-D-Man	alpha-Parp-(1->3)-alpha-D-Manp	C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)C[C@@H]1O	Paralpha1-3Manalpha	InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3/t4-,5+,6-,7-,8-,9+,10+,11+,12-/m1/s1	C12H22O9	3-O-(3,6-dideoxy-alpha-D-ribo-hexopyranosyl)-alpha-D-mannopyranose	QVRWXXYMZHICKL-VEYXNZIISA-N				pmid	84796	17558551;	;formula	C12H22O9
chebi:116444				2-[4-[(1-phenyl-5-tetrazolyl)oxy]phenyl]-1,3,4-oxadiazole		VLHXRYVJTGASCS-UHFFFAOYSA-N	InChI=1S/C15H10N6O2/c1-2-4-12(5-3-1)21-15(18-19-20-21)23-13-8-6-11(7-9-13)14-17-16-10-22-14/h1-10H	C15H10N6O2	C1=CC=C(C=C1)N2C(=NN=N2)OC3=CC=C(C=C3)C4=NN=CO4	306.279				lincs	LSM-27898;	;formula	C15H10N6O2
chebi:95103				N-[4-methyl-1-[[4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (phenylmethyl) ester		C26H41N3O5	TZYWCYJVHRLUCT-UVKLAMSESA-N	InChI=1S/C26H41N3O5/c1-17(2)12-21(15-30)27-24(31)22(13-18(3)4)28-25(32)23(14-19(5)6)29-26(33)34-16-20-10-8-7-9-11-20/h7-11,15,17-19,21-23H,12-14,16H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)/t21-,22?,23?/m0/s1	CC(C)C[C@@H](C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1	475.622		chebi:16670		lincs	LSM-6364;	;formula	C26H41N3O5
chebi:7734				okanin		Oc1ccc(\\C=C\\C(=O)c2ccc(O)c(O)c2O)cc1O	GSBNFGRTUCCBTK-DAFODLJHSA-N	InChI=1S/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-7,17-21H/b4-1+	288.25220	(2E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one	3,4,2',3',4'-pentahydroxy-trans-chalcone	C15H12O6		chebi:23086		wikipedia	Okanin;	;kegg	C08724;	;formula	C15H12O6;	;lipid_maps_instance	LMPK12120181;	;cas	484-76-4;	;reaxys	2295748;	;knapsack	C00006969;	;pmid	22247601	20047272
chebi:127383				LSM-38941		C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC	C25H35N3O6	KBGVHZBKJITMSF-ZLMPMGTESA-N	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21+,22+,23-/m1/s1	473.563		chebi:24995		lincs	LSM-38941;	;formula	C25H35N3O6
chebi:107842				2-methoxy-6-[[(1-methyl-2-benzimidazolyl)amino]methyl]phenol		C16H17N3O2	283.326	CN1C2=CC=CC=C2N=C1NCC3=C(C(=CC=C3)OC)O	InChI=1S/C16H17N3O2/c1-19-13-8-4-3-7-12(13)18-16(19)17-10-11-6-5-9-14(21-2)15(11)20/h3-9,20H,10H2,1-2H3,(H,17,18)	WTTWIHLYQAPEJS-UHFFFAOYSA-N		chebi:51683		lincs	LSM-19219;	;formula	C16H17N3O2
chebi:78796				nonadecanoate		C19H37O2	InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)/p-1	nonadecanoate	297.49640	ISYWECDDZWTKFF-UHFFFAOYSA-M	CCCCCCCCCCCCCCCCCCC([O-])=O		chebi:78892	chebi:58954		formula	C19H37O2
chebi:27849		chebi:9625	chebi:46028		toluene-4-sulfonic acid		PARA-TOLUENE SULFONATE	Toluen-4-sulfonsaeure	p-methylphenylsulfonic acid	p-toluenesulphonic acid	Cc1ccc(cc1)S(O)(=O)=O	Toluene-4-sulfonate	JOXIMZWYDAKGHI-UHFFFAOYSA-N	Tosylate	p-methylbenzenesulfonic acid	InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)	tosylic acid	p-tolylsulfonic acid	toluene-4-sulfonic acid	C7H8O3S	p-toluenesulfonic acid	172.20200	4-methylbenzenesulfonic acid	tosic acid	4-toluenesulfonic acid		chebi:33555		cas	104-15-4;	;pdbechem	TSU;	;kegg	C06677;	;formula	C7H8O3S;	;gmelin	3279;	;beilstein	472690;	;drugbank	DB03120
chebi:108393				5-chloro-N-(2-furanylmethyl)-2-[[(4-methoxyphenyl)-oxomethyl]amino]benzamide		COC1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)Cl)C(=O)NCC3=CC=CO3	PVBKHLONPNEUIX-UHFFFAOYSA-N	384.814	InChI=1S/C20H17ClN2O4/c1-26-15-7-4-13(5-8-15)19(24)23-18-9-6-14(21)11-17(18)20(25)22-12-16-3-2-10-27-16/h2-11H,12H2,1H3,(H,22,25)(H,23,24)	C20H17ClN2O4		chebi:22702		lincs	LSM-19769;	;formula	C20H17ClN2O4
chebi:69867				ajugaciliatin F		(12R)-6alpha,19-diacetoxy-18-chloro-1beta,12-epoxy-4alpha-hydroxyneo-clerod-13-en-15,16-olide	[(2R,3aS,4R,6S,6aR,7R,9aR,9bR)-6-(acetyloxy)-7-(chloromethyl)-7-hydroxy-3a,4-dimethyl-2-(5-oxo-2,5-dihydrofuran-3-yl)decahydronaphtho[1,8-bc]pyran-6a(4H)-yl]methyl acetate	YWMLBMVBAIUMOC-ILXDFJSXSA-N	484.96700	C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]3[C@@H](CC[C@]2(O)CCl)O[C@H](C[C@@]13C)C1=CC(=O)OC1	C24H33ClO8	InChI=1S/C24H33ClO8/c1-13-7-19(32-15(3)27)24(12-31-14(2)26)21-17(5-6-23(24,29)11-25)33-18(9-22(13,21)4)16-8-20(28)30-10-16/h8,13,17-19,21,29H,5-7,9-12H2,1-4H3/t13-,17-,18-,19+,21-,22+,23+,24-/m1/s1		chebi:50523	chebi:49193	chebi:47622	chebi:26878		reaxys	21728538;	;formula	C24H33ClO8;	;pmid	21682262
chebi:53228				poly(3,4-ethylenedioxythiophene) macromolecule		polyethylenedioxythiophene	PEDOT	poly(ethylenedioxythiophene)	(C7H7O2S)n	poly(3,4-ethylenedioxythiophene)	PDT				beilstein	9612282	8538958;	;formula	(C7H7O2S)n
chebi:36395				(S)-thiomorpholine-3-carboxylic acid		OC(=O)[C@H]1CSCCN1	InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1	147.19650	JOKIQGQOKXGHDV-SCSAIBSYSA-N	(3S)-thiomorpholine-3-carboxylic acid	C5H9NO2S		chebi:17195		beilstein	6998383;	;formula	C5H9NO2S
chebi:90768				3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-monooctanoyl-sn-glycerol		542.5712	C23H42O14	octanoyl-3-O-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol	O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC[C@@H](CO*)O*)O)O)O)CO[C@@H]2[C@H](O)[C@@H](O)[C@H]([C@H](O2)CO)O				formula	C23H42O14
chebi:93716				LSM-4208		CC1(C2=C(C[C@H]3N1C(=O)N(C3=O)CC4=CC=CC=C4F)C5=CC=CC=C5N2)C	RDUPLSWJXORTBB-GOSISDBHSA-N	C22H20FN3O2	InChI=1S/C22H20FN3O2/c1-22(2)19-15(14-8-4-6-10-17(14)24-19)11-18-20(27)25(21(28)26(18)22)12-13-7-3-5-9-16(13)23/h3-10,18,24H,11-12H2,1-2H3/t18-/m1/s1	377.412				lincs	LSM-4208;	;formula	C22H20FN3O2
chebi:95167				5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one		302.279	C16H14O6	COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O	InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3	AIONOLUJZLIMTK-UHFFFAOYSA-N		chebi:25698		lincs	LSM-6444;	;formula	C16H14O6
chebi:47885		chebi:23823	chebi:4626	chebi:13207		dinucleotide		C10H18O13P2R2	408.190	dinucleotides	Dinucleotide	dinucleotide				kegg	C01910;	;formula	C10H18O13P2R2
chebi:58975				p-azobenzenesulfonic acid		C12H10N2O3S	4-[(E)-phenyldiazenyl]benzenesulfonic acid	AJMNDPOSKIBVGX-BUHFOSPRSA-N	4-azobenzenesulfonic acid	p-(Phenylazo)benzenesulfonic acid	262.28400	InChI=1S/C12H10N2O3S/c15-18(16,17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9H,(H,15,16,17)/b14-13+	4-(2-phenyldiazenyl)-benzenesulfonic acid	Azobenzene-4-sulfonic acid	OS(=O)(=O)c1ccc(cc1)\\N=N\\c1ccccc1		chebi:33555		beilstein	749372;	;cas	2484-88-0;	;pmid	17944509;	;formula	C12H10N2O3S
chebi:85720				oxetanocin A 4-phosphate(2-)		C10H12N5O6P	329.20700	[(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl phosphate	InChI=1S/C10H14N5O6P/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(21-10)2-20-22(17,18)19/h3-6,10,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-2/t5-,6-,10-/m1/s1	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@H]1CO	YHDKOVKCJODYNM-OXOINMOOSA-L				formula	C10H12N5O6P
chebi:99447				1-(3,5-dimethyl-4-isoxazolyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C26H36F3N5O5/c1-15-12-34(10-9-26(27,28)29)16(2)14-38-21-8-7-19(11-20(21)24(35)33(5)13-22(15)37-6)30-25(36)31-23-17(3)32-39-18(23)4/h7-8,11,15-16,22H,9-10,12-14H2,1-6H3,(H2,30,31,36)/t15-,16-,22+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	555.591	PCJFVZCPKBPEAR-PONJGIIJSA-N	C26H36F3N5O5		chebi:24995		lincs	LSM-10826;	;formula	C26H36F3N5O5
chebi:129525				N-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CCCCC4	C36H53N3O5	InChI=1S/C36H53N3O5/c1-26-22-39(27(2)25-40)36(42)32-21-31(37-35(41)30-16-9-6-10-17-30)18-19-33(32)44-28(3)13-11-12-20-43-34(26)24-38(4)23-29-14-7-5-8-15-29/h6,9-10,16-19,21,26-29,34,40H,5,7-8,11-15,20,22-25H2,1-4H3,(H,37,41)/t26-,27-,28-,34+/m0/s1	607.824	YYSQTLJNJWYMNJ-RRRPKEFSSA-N		chebi:24995		lincs	LSM-41076;	;formula	C36H53N3O5
chebi:42939				cyclohexylammonium		cyclohexanaminium	InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1	100.18210	C6H14N	CYCLOHEXYLAMMONIUM ION	[NH3+]C1CCCCC1	PAFZNILMFXTMIY-UHFFFAOYSA-O				drugbank	DB02995;	;pdbechem	HAI;	;formula	C6H14N
chebi:127155				(8R,9R,10S)-9-[4-(1-cyclohexenyl)phenyl]-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		DACSJOGQFLXGFJ-OYUWMTPXSA-N	InChI=1S/C28H33F2N3O2/c29-22-12-13-23(30)24(16-22)31-28(35)32-14-4-5-15-33-25(17-32)27(26(33)18-34)21-10-8-20(9-11-21)19-6-2-1-3-7-19/h6,8-13,16,25-27,34H,1-5,7,14-15,17-18H2,(H,31,35)/t25-,26+,27+/m0/s1	481.578	C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)C(=O)NC5=C(C=CC(=C5)F)F	C28H33F2N3O2				lincs	LSM-38716;	;formula	C28H33F2N3O2
chebi:46744				DDT-2,3-dihydrodiol		OC1C(O)C(=CC=C1Cl)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl	C14H11Cl5O2	GSABQSGIWIDCHM-UHFFFAOYSA-N	388.49944	InChI=1S/C14H11Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11-13,20-21H	3-chloro-6-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]cyclohexa-3,5-diene-1,2-diol				formula	C14H11Cl5O2
chebi:128909				[(1S)-1-(hydroxymethyl)-7-methoxy-1'-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]yl]-phenylmethanone		405.490	COC1=CC2=C(C=C1)C3=C(N2)[C@H](NCC34CCN(CC4)C(=O)C5=CC=CC=C5)CO	AUWZQCQMTQQGSM-HXUWFJFHSA-N	C24H27N3O3	InChI=1S/C24H27N3O3/c1-30-17-7-8-18-19(13-17)26-22-20(14-28)25-15-24(21(18)22)9-11-27(12-10-24)23(29)16-5-3-2-4-6-16/h2-8,13,20,25-26,28H,9-12,14-15H2,1H3/t20-/m1/s1				lincs	LSM-40461;	;formula	C24H27N3O3
chebi:116016				N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C	CNRVBXYBTSVRFK-AUSJPIAWSA-N	InChI=1S/C22H33N3O5/c1-7-21(27)23-17-8-9-19-18(10-17)22(28)24(5)12-20(29-6)14(2)11-25(16(4)26)15(3)13-30-19/h8-10,14-15,20H,7,11-13H2,1-6H3,(H,23,27)/t14-,15-,20+/m0/s1	C22H33N3O5	419.515		chebi:24995		lincs	LSM-27472;	;formula	C22H33N3O5
chebi:78725				S. flexneri serotype 2a O-polysaccharide (O factor 9-negative)		[2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap(I)-(1->3)-beta-D-Glcp6,NAc2-(1->]n	(C34H55NO23)nH2O	[2)-alpha-L-Rha(III)-(1->2)-alpha-L-Rha(II)-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha(I)-(1->3)-beta-D-Glc6,NAc2-(1->]n				pmid	24671799;	;formula	(C34H55NO23)nH2O
chebi:7730				Officinalisnin I		921.075	SORUXVRKWOHYEO-YGNOLRTQSA-N	C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45-/m1/s1	C45H76O19	Officinalisnin I				cas	57944-18-0;	;kegg	C08904;	;knapsack	C00003582;	;formula	C45H76O19
chebi:58570				D-tyrosine zwitterion		181.18850	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1	(2R)-2-ammonio-3-(4-hydroxyphenyl)propanoate	OUYCCCASQSFEME-MRVPVSSYSA-N	C9H11NO3	[NH3+][C@H](Cc1ccc(O)cc1)C([O-])=O	D-tyrosine		chebi:59871		metacyc	D-TYROSINE;	;formula	C9H11NO3
chebi:43326				3-\{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-oxadiazol-2-yl\}-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide		3-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIAZOL-2-YL}-N-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE	QEJSJQVKMSAHHX-KWMCUTETSA-N	551.63350	3-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-oxadiazol-2-yl}-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide	InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28-/m1/s1	[H]N([H])[C@](c1nnc(o1)-c1c([H])c(c([H])c(c1[H])C(=O)N([H])[C@@]([H])(c1c([H])c([H])c(F)c([H])c1[H])C([H])([H])[H])N(C([H])([H])[H])S(=O)(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	C28H30FN5O4S		chebi:35358	chebi:22702		pdbechem	I02;	;formula	C28H30FN5O4S
chebi:108506				2-[4-[1-[(2-fluorophenyl)methyl]-2,4-dioxo-3-quinazolinyl]phenyl]-N-(2-oxolanylmethyl)acetamide		C28H26FN3O4	IRZFSMRPTZEUFT-UHFFFAOYSA-N	487.523	InChI=1S/C28H26FN3O4/c29-24-9-3-1-6-20(24)18-31-25-10-4-2-8-23(25)27(34)32(28(31)35)21-13-11-19(12-14-21)16-26(33)30-17-22-7-5-15-36-22/h1-4,6,8-14,22H,5,7,15-18H2,(H,30,33)	C1CC(OC1)CNC(=O)CC2=CC=C(C=C2)N3C(=O)C4=CC=CC=C4N(C3=O)CC5=CC=CC=C5F				lincs	LSM-19882;	;formula	C28H26FN3O4
chebi:126202				3-(1,3-benzodioxol-5-yl)-1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-(propan-2-ylamino)methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	C29H39N5O7	569.650	InChI=1S/C29H39N5O7/c1-17(2)30-28(37)31-21-6-8-23-20(10-21)11-27(36)34(19(4)15-35)13-18(3)26(41-23)14-33(5)29(38)32-22-7-9-24-25(12-22)40-16-39-24/h6-10,12,17-19,26,35H,11,13-16H2,1-5H3,(H,32,38)(H2,30,31,37)/t18-,19+,26+/m1/s1	KGXPZLJPTXNFCX-MVYHEMRASA-N				lincs	LSM-37769;	;formula	C29H39N5O7
chebi:107827				2-(2',5'-dioxo-1'-spiro[3,4-dihydro-2H-1-benzopyran-4,4'-imidazolidine]yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide		GZOIKKYCWRAYHV-UHFFFAOYSA-N	CCN(C1=CC=C(C=C1)NC(=O)CN2C(=O)C3(CCOC4=CC=CC=C43)NC2=O)C(C)C	436.504	C24H28N4O4	InChI=1S/C24H28N4O4/c1-4-27(16(2)3)18-11-9-17(10-12-18)25-21(29)15-28-22(30)24(26-23(28)31)13-14-32-20-8-6-5-7-19(20)24/h5-12,16H,4,13-15H2,1-3H3,(H,25,29)(H,26,31)				lincs	LSM-19204;	;formula	C24H28N4O4
chebi:107691				2-[[2-(3-methyl-1-oxo-2-isoquinolinyl)-1-oxoethyl]amino]acetic acid ethyl ester		C16H18N2O4	InChI=1S/C16H18N2O4/c1-3-22-15(20)9-17-14(19)10-18-11(2)8-12-6-4-5-7-13(12)16(18)21/h4-8H,3,9-10H2,1-2H3,(H,17,19)	302.326	CCOC(=O)CNC(=O)CN1C(=CC2=CC=CC=C2C1=O)C	NXBPOPIEDGTTNV-UHFFFAOYSA-N		chebi:51569		lincs	LSM-19070;	;formula	C16H18N2O4
chebi:71490				precorrin-7(6-)		[H][C@]12N=C(C(C)C3=N[C@@](C)(CC4=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(/C=C5\\N[C@]1(C)[C@@](C)(CC([O-])=O)[C@@H]5CCC([O-])=O)=[NH+]4)C(C)=C3CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]2CC([O-])=O	precorrin-7	InChI=1S/C44H58N4O14/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-6/b27-17-/t21?,25-,26+,39-,40-,41+,42+,43+,44+/m1/s1	C44H52N4O14	precorrin-7 hexaanion	NNXVOJHDIACVHI-DLNMIVMTSA-H	860.90210		chebi:59140		pmid	23042036;	;formula	C44H52N4O14
chebi:84679				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/22:0)		CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	(2S,3R,4E)-2-(docosanoylamino)-3-hydroxyoctadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	C63H116N2O21	KTKHFEPBOUGPQO-JOQHOESCSA-N	InChI=1S/C63H116N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(73)65-44(45(70)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-81-60-55(77)54(76)57(49(41-68)83-60)84-61-56(78)59(53(75)48(40-67)82-61)86-63(62(79)80)38-46(71)51(64-43(3)69)58(85-63)52(74)47(72)39-66/h34,36,44-49,51-61,66-68,70-72,74-78H,4-33,35,37-42H2,1-3H3,(H,64,69)(H,65,73)(H,79,80)/b36-34+/t44-,45+,46-,47+,48+,49+,51+,52+,53-,54+,55+,56+,57+,58+,59-,60+,61-,63-/m0/s1	1237.59590	GM3-d18:1/22:0		chebi:36541		formula	C63H116N2O21;	;lipid_maps_instance	LMSP0601AJ04
chebi:111326				N-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)-3-oxopropanamide		CC1=C(C=C(C=C1)NC(=O)CC(=O)C2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)NC3=CC(=CC=C3)Cl	C22H18ClN3O6S	MOCJIIHPIBBYMI-UHFFFAOYSA-N	487.915	InChI=1S/C22H18ClN3O6S/c1-14-5-8-17(12-21(14)33(31,32)25-18-4-2-3-16(23)11-18)24-22(28)13-20(27)15-6-9-19(10-7-15)26(29)30/h2-12,25H,13H2,1H3,(H,24,28)		chebi:76224		lincs	LSM-22782;	;formula	C22H18ClN3O6S
chebi:37725				L-fructofuranose		180.15588	L-arabino-Hexulose	C6H12O6	L-fructofuranose	InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1	OC[C@@H]1OC(O)(CO)[C@H](O)[C@H]1O	RFSUNEUAIZKAJO-NSHGFSBMSA-N		chebi:37722	chebi:28120		cas	7776-48-9;	;kegg	C01719;	;formula	C6H12O6
chebi:116861				2,5-dimethoxy-N-(4-phenoxyphenyl)benzenesulfonamide		C20H19NO5S	COC1=CC(=C(C=C1)OC)S(=O)(=O)NC2=CC=C(C=C2)OC3=CC=CC=C3	InChI=1S/C20H19NO5S/c1-24-18-12-13-19(25-2)20(14-18)27(22,23)21-15-8-10-17(11-9-15)26-16-6-4-3-5-7-16/h3-14,21H,1-2H3	385.435	JBXNZHSGLGZVPI-UHFFFAOYSA-N		chebi:35618		lincs	LSM-28311;	;formula	C20H19NO5S
chebi:131551				3'-L-alanyl-AMP		3'-alanyl-AMP	3'-O-L-alanyl-AMP	InChI=1S/C13H19N6O8P/c1-5(14)13(21)27-9-6(2-25-28(22,23)24)26-12(8(9)20)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20H,2,14H2,1H3,(H2,15,16,17)(H2,22,23,24)/t5-,6+,8+,9+,12+/m0/s1	ZUGFBNMTMJLCQZ-MACXSXHHSA-N	3'-O-L-alanyladenosine 5'-monophosphate	418.300	C13H19N6O8P	NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](C)N)=O)[C@H]3O	3'-O-L-alanyladenosine 5'-(dihydrogen phosphate)	3'-O-alanyl-AMP		chebi:37096	chebi:61164		reaxys	5319086;	;formula	C13H19N6O8P
chebi:123639				1-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3	InChI=1S/C31H46N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,36H,10-12,17,19-21H2,1-6H3,(H,32,38)/t22-,23+,24+,29-/m1/s1	554.722	KAHNNCGHTWSOBA-CAFXQFFASA-N	C31H46N4O5		chebi:24995		lincs	LSM-35081;	;formula	C31H46N4O5
chebi:19573				2-enoyl-CoA		2,3-dehydroacyl-CoAs	2-enoyl-CoAs	2,3-dehydroacyl-CoA		chebi:51006		kegg	C00605;	;metacyc	D2-ENOYL-COA
chebi:113764				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		NCIZYGIVVKAPIW-YOSAUDMPSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC=CC=C3)[C@H](C)CO	C27H38N4O4	482.616	InChI=1S/C27H38N4O4/c1-18(2)28-27(34)29-23-13-9-12-22-25(23)35-24(16-30(5)15-21-10-7-6-8-11-21)19(3)14-31(26(22)33)20(4)17-32/h6-13,18-20,24,32H,14-17H2,1-5H3,(H2,28,29,34)/t19-,20-,24-/m1/s1				lincs	LSM-25196;	;formula	C27H38N4O4
chebi:122912				2-[(1S,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		DDTMCUFVLBWJID-MOQXBFPCSA-N	InChI=1S/C26H33N3O5/c1-16(17-7-5-4-6-8-17)27-24(31)13-19-12-21-20-11-18(28-25(32)14-29(2)3)9-10-22(20)34-26(21)23(15-30)33-19/h4-11,16,19,21,23,26,30H,12-15H2,1-3H3,(H,27,31)(H,28,32)/t16-,19+,21+,23+,26-/m1/s1	467.558	C26H33N3O5	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CN(C)C		chebi:22475		lincs	LSM-34355;	;formula	C26H33N3O5
chebi:66157				salzmannianoside A		3-O-{[beta-D-glucopyranosyl-(1->4)]-[alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-arabinopyranosyl}gypsogenin	(3beta)-3-{[6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-23-oxoolean-12-en-28-oic acid	911.08030	SKHHYJVYSRMYHD-YDIXZRNLSA-N	[H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)[C@]2(C)C=O)[C@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C47H74O17/c1-22-30(50)33(53)35(55)38(60-22)64-37-32(52)26(62-39-36(56)34(54)31(51)25(19-48)61-39)20-59-40(37)63-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,21-22,24-40,48,50-56H,9-20H2,1-7H3,(H,57,58)/t22-,24-,25+,26-,27+,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,43-,44-,45+,46+,47-/m0/s1	C47H74O17		chebi:25384		pmid	8699187;	;formula	C47H74O17
chebi:41292				1-beta-D-ribofuranosyl-1,3-dihydro-2H-1,3-diazepin-2-one		1-beta-D-ribofuranosyl-1,3-dihydro-2H-1,3-diazepin-2-one	[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C([H])=C([H])N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H]	InChI=1S/C10H14N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-4,6-9,13-15H,5H2,(H,11,16)/t6-,7-,8-,9-/m1/s1	242.22864	C10H14N2O5	1-BETA-RIBOFURANOSYL-1,3-DIAZEPINONE	MEPCJRCEYSZBDO-FNCVBFRFSA-N				pdbechem	BRD;	;formula	C10H14N2O5
chebi:51744				Alexa Fluor 350		Cc1c(CC(=O)ON2C(=O)CCC2=O)c(=O)oc2cc(N)c(cc12)S(O)(=O)=O	Alexa Fluor 350 carboxylic acid, succinimidyl ester	410.35500	IKYJCHYORFJFRR-UHFFFAOYSA-N	7-amino-3-{[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl}-4-methyl-2-oxo-2H-chromene-6-sulfonic acid	InChI=1S/C16H14N2O9S/c1-7-8-4-12(28(23,24)25)10(17)6-11(8)26-16(22)9(7)5-15(21)27-18-13(19)2-3-14(18)20/h4,6H,2-3,5,17H2,1H3,(H,23,24,25)	C16H14N2O9S		chebi:33551		formula	C16H14N2O9S
chebi:101537				1-(3-chlorophenyl)-3-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(phenylmethyl)-1-triazolyl]ethyl]-3-oxanyl]urea		InChI=1S/C24H28ClN5O3/c25-18-7-4-8-19(14-18)26-24(32)27-22-10-9-21(33-23(22)16-31)11-12-30-15-20(28-29-30)13-17-5-2-1-3-6-17/h1-8,14-15,21-23,31H,9-13,16H2,(H2,26,27,32)/t21-,22-,23-/m0/s1	QIJBHKKZJCMHEO-VABKMULXSA-N	469.965	C24H28ClN5O3	C1C[C@@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)CC3=CC=CC=C3)CO)NC(=O)NC4=CC(=CC=C4)Cl				lincs	LSM-12900;	;formula	C24H28ClN5O3
chebi:95818				1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea		InChI=1S/C24H33F3N6O4/c1-16-11-33(17(2)14-34)22(35)8-5-9-32-12-20(29-30-32)15-37-21(16)13-31(3)23(36)28-19-7-4-6-18(10-19)24(25,26)27/h4,6-7,10,12,16-17,21,34H,5,8-9,11,13-15H2,1-3H3,(H,28,36)/t16-,17+,21-/m0/s1	526.553	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)N=N2)[C@H](C)CO	QOPMKJNNAFOQDN-FVJLSDCUSA-N	C24H33F3N6O4		chebi:24995		lincs	LSM-7197;	;formula	C24H33F3N6O4
chebi:113501				(8R,9S)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)O)[C@@H](C)CO	C23H35N5O4	445.556	QPXXSBPXMIWUTR-KGVIQGDOSA-N	InChI=1S/C23H35N5O4/c1-17-12-27(18(2)15-29)23(31)5-4-10-28-20(11-24-25-28)16-32-22(17)14-26(3)13-19-6-8-21(30)9-7-19/h6-9,11,17-18,22,29-30H,4-5,10,12-16H2,1-3H3/t17-,18+,22-/m1/s1		chebi:24995		lincs	LSM-24908;	;formula	C23H35N5O4
chebi:65922				fukanefuromarin B		(2R*,3R*)-2-[(4E)-4,8-dimethyl-6-oxonona-4,7-dien-1-yl]-7-hydroxy-2,3-dimethyl-2,3-dihydro-4H-furo[3,2-c]chromen-4-one	NWTCYOAKBSTWBB-NDIQIQBTSA-N	C[C@@H]1c2c(O[C@]1(C)CCC\\C(C)=C\\C(=O)C=C(C)C)c1ccc(O)cc1oc2=O	396.47610	2,3-dihydro-7-hydroxy-2R*,3R*-dimethyl-2-[4,8-dimethyl-4-(E)-7-nonadien-6-onyl]-furo[3,2-c]coumarin	InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(29-24)19-9-8-17(25)13-20(19)28-23(21)27/h8-9,11-13,16,25H,6-7,10H2,1-5H3/b15-12+/t16-,24-/m1/s1	C24H28O5		chebi:17087		pmid	15043424;	;formula	C24H28O5;	;reaxys	10216263
chebi:114532				N-(1,3-benzothiazol-2-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide		LGKLNUZYFCCZFX-UHFFFAOYSA-N	375.468	CC1=CC=C(C=C1)S(=O)(=O)N(C)CC(=O)NC2=NC3=CC=CC=C3S2	C17H17N3O3S2	InChI=1S/C17H17N3O3S2/c1-12-7-9-13(10-8-12)25(22,23)20(2)11-16(21)19-17-18-14-5-3-4-6-15(14)24-17/h3-10H,11H2,1-2H3,(H,18,19,21)		chebi:35358		lincs	LSM-25993;	;formula	C17H17N3O3S2
chebi:74843				ancitabine hydrochloride		261.66200	cyclocytidine hydrochloride	2,2'-O-cyclocytidine hydrochloride	C9H12ClN3O4	ancitabine HCl	2,2'-anhydroarabinosylcytosine hydrochloride	InChI=1S/C9H11N3O4.ClH/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8;/h1-2,4,6-8,10,13-14H,3H2;1H/t4-,6-,7+,8-;/m1./s1	Cl.OC[C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn23)[C@@H]1O	KZOWNALBTMILAP-JBMRGDGGSA-N	(2R,3R,3aS,9aR)-2-(hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydro-6H-furo[2',3':4,5][1,3]oxazolo[3,2-a]pyrimidin-3-ol hydrochloride	2,2'-anhydroaracytidine hydrochloride	2,2'-anhydro-1-(beta-D-arabinofuranosyl)cytosine hydrochloride	2,2'-anhydro-1-beta-D-arabinofuranosylcytosine hydrochloride	Cyclocytidine	2,2'-cyclocytidine monohydrochloride	2,2'-cyclocytidine hydrochloride	2,2'-anhydro-(1-beta-D-arabinofuranosylcytosine) hydrochloride	2,2'-anhydrocytidine hydrochloride	2,2'-anhydrocytarabine hydrochloride				cas	10212-25-6;	;kegg	C13112	D01651;	;reaxys	4166706;	;formula	C9H12ClN3O4
chebi:128380				(2S,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[2-(4-morpholinyl)-1-oxoethyl]-2-azetidinecarbonitrile		395.496	FZARLNUCAVCJAO-GIWBLDEGSA-N	InChI=1S/C23H29N3O3/c24-14-20-23(19-8-6-18(7-9-19)17-4-2-1-3-5-17)21(16-27)26(20)22(28)15-25-10-12-29-13-11-25/h4,6-9,20-21,23,27H,1-3,5,10-13,15-16H2/t20-,21+,23+/m1/s1	C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@@H]3C#N)C(=O)CN4CCOCC4)CO	C23H29N3O3				lincs	LSM-39935;	;formula	C23H29N3O3
chebi:41821				(2S,8R)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(4-iodobenzyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one		VKJBKKSOPAEBAT-GJZUVCINSA-N	InChI=1S/C26H22IN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28,31,33H,14-15H2/t22-,26+/m1/s1	[H]OO[C@@]1(N=C2N(C([H])=C(N([H])[C@]2([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c2c([H])c([H])c(O[H])c([H])c2[H])C1=O)C([H])([H])c1c([H])c([H])c(I)c([H])c1[H]	C26H22IN3O4	(2R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(4-IODOBENZYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE	(2S,8R)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(4-iodobenzyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one	567.37517		chebi:35924		pdbechem	CZI;	;formula	C26H22IN3O4
chebi:70134				5-epi-ilimaquinone		JJWITJNSXCXULM-UPOGBMBOSA-N	[H][C@@]12CCCC(=C)[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(OC)C1=O	C22H30O4	358.47120	InChI=1S/C22H30O4/c1-13-7-6-8-18-21(13,3)10-9-14(2)22(18,4)12-15-19(24)16(23)11-17(26-5)20(15)25/h11,14,18,24H,1,6-10,12H2,2-5H3/t14-,18+,21-,22+/m0/s1	3-[[(1R,2S,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione		chebi:26255	chebi:67273		pmid	21155589;	;formula	C22H30O4
chebi:107911				3-[(3-chlorophenyl)methyl]-5-ethoxy-1,6-dimethylpyrido[2,3-d]pyrimidine-2,4-dione		CCOC1=C2C(=NC=C1C)N(C(=O)N(C2=O)CC3=CC(=CC=C3)Cl)C	C18H18ClN3O3	InChI=1S/C18H18ClN3O3/c1-4-25-15-11(2)9-20-16-14(15)17(23)22(18(24)21(16)3)10-12-6-5-7-13(19)8-12/h5-9H,4,10H2,1-3H3	QSMJWYHULICDHE-UHFFFAOYSA-N	359.807				lincs	LSM-19288;	;formula	C18H18ClN3O3
chebi:79126				11-hydroxyundecanoic acid		11-hydroxyundecanoic acid	202.29060	omega-hydroxyhendecanoic acid	InChI=1S/C11H22O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h12H,1-10H2,(H,13,14)	11-HUDA	KNRCBASNXNXUQQ-UHFFFAOYSA-N	C11H22O3	OCCCCCCCCCCC(O)=O	omega-hydroxy hendecanoic acid		chebi:59202	chebi:59554	chebi:10615		cas	3669-80-5;	;reaxys	1237868;	;formula	C11H22O3;	;lipid_maps_instance	LMFA01050035
chebi:102487				2,2,2-trifluoro-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C23H31F3N4O5S2/c1-15-10-30(12-21-27-7-8-36-21)16(2)13-35-19-6-5-17(28-37(32,33)14-23(24,25)26)9-18(19)22(31)29(3)11-20(15)34-4/h5-9,15-16,20,28H,10-14H2,1-4H3/t15-,16-,20+/m1/s1	C23H31F3N4O5S2	564.644	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3	CQZVRHUHRGDROH-QINHECLXSA-N		chebi:24995		lincs	LSM-13836;	;formula	C23H31F3N4O5S2
chebi:108326				1-methyl-N-(2-methylcyclohexyl)-4-oxo-6-(1-pyrrolidinylsulfonyl)-3-quinolinecarboxamide		CC1CCCCC1NC(=O)C2=CN(C3=C(C2=O)C=C(C=C3)S(=O)(=O)N4CCCC4)C	InChI=1S/C22H29N3O4S/c1-15-7-3-4-8-19(15)23-22(27)18-14-24(2)20-10-9-16(13-17(20)21(18)26)30(28,29)25-11-5-6-12-25/h9-10,13-15,19H,3-8,11-12H2,1-2H3,(H,23,27)	QACLMRDCNPWGNR-UHFFFAOYSA-N	431.550	C22H29N3O4S				lincs	LSM-19702;	;formula	C22H29N3O4S
chebi:30346				bis(ethane-1,2-diamine)copper(2+)		ATSGLBOJGVTHHC-UHFFFAOYSA-N	[Cu(en)2](2+)	C4H16CuN4	[Cu++].NCCN.NCCN	InChI=1S/2C2H8N2.Cu/c2*3-1-2-4;/h2*1-4H2;/q;;+2	bis(ethane-1,2-diamine)copper(2+)	[CuEn2](2+)	bis(ethane-1,2-diamine)copper(II)	183.74280				molbase	914;	;formula	C4H16CuN4
chebi:27548		chebi:4154	chebi:20979		D-galacturono-1,4-lactone		D-galacturonolactone	D-galacturonic acid lactone	D-Galacturonolactone	D-gamma-Galacturonolactone	OC(C=O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O	UYUXSRADSPPKRZ-VRUJNKQUSA-N	176.124	C6H8O6	InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2?,3-,4-,5+/m0/s1	D-gamma-galacturonolactone		chebi:37423		kegg	C06430;	;formula	C6H8O6
chebi:99369				LSM-10748		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=CC(=C4)C(F)(F)F)[C@H](C)CO	HSJIFMVKIOATEF-BALWLHIASA-N	InChI=1S/C31H34F3N3O4/c1-20-16-37(21(2)18-38)29(39)27-14-7-6-13-26(27)25-12-5-4-9-22(25)19-41-28(20)17-36(3)30(40)35-24-11-8-10-23(15-24)31(32,33)34/h4-15,20-21,28,38H,16-19H2,1-3H3,(H,35,40)/t20-,21+,28+/m0/s1	569.616	C31H34F3N3O4				lincs	LSM-10748;	;formula	C31H34F3N3O4
chebi:66335				xanthohumol D		(2E)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one	370.39580	COc1cc(O)c(CC(O)C(C)=C)c(O)c1C(=O)\\C=C\\c1ccc(O)cc1	IIWLGOCXDBSFCM-RMKNXTFCSA-N	3'-(2-hydroxy-3-methylbutyl-3-enyl)-4,2',4'-trihydroxy-6'-methoxychalcone	C21H22O6	rac-(2E)-1-{2,4-dihydroxy-3-[2-hydroxy-3-methyl-3-but-3-enyl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)-2-propen-1-one	InChI=1S/C21H22O6/c1-12(2)17(24)10-15-18(25)11-19(27-3)20(21(15)26)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,11,17,22,24-26H,1,10H2,2-3H3/b9-6+		chebi:23086	chebi:35618	chebi:35681		hmdb	HMDB35003;	;formula	C21H22O6;	;lipid_maps_instance	LMPK12120295;	;chemspider	552946;	;reaxys	8587407;	;metacyc	CPD-7129;	;pmid	15679315
chebi:29534				avermectin B1a		Avermectin B1a	873.07690	abamectin component B1a	CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C	C48H72O14	InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1	(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-6'-[(1S)-1-methylpropyl]-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside	RRZXIRBKKLTSOM-XPNPUAGNSA-N		chebi:50344		beilstein	3645625;	;kegg	C11983;	;formula	C48H72O14;	;lipid_maps_instance	LMPK04000024;	;cas	65195-55-3;	;metacyc	CPD-12963
chebi:112875				1-(1,5-dimethyl-3-pyrazolyl)-N-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]methanamine		CWLGSQYVYJTBPN-UHFFFAOYSA-N	329.373	C17H20FN5O	InChI=1S/C17H20FN5O/c1-11-6-13(22-23(11)2)10-19-8-12-9-20-21-17(12)15-5-4-14(24-3)7-16(15)18/h4-7,9,19H,8,10H2,1-3H3,(H,20,21)	CC1=CC(=NN1C)CNCC2=C(NN=C2)C3=C(C=C(C=C3)OC)F				lincs	LSM-24285;	;formula	C17H20FN5O
chebi:95426				(8S,9S)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		DSHPDBIZJLDJKA-XLNZFTOWSA-N	C25H37N5O5	InChI=1S/C25H37N5O5/c1-18-12-30(19(2)16-31)25(32)5-4-8-29-14-21(26-27-29)17-35-24(18)15-28(3)13-20-6-7-22-23(11-20)34-10-9-33-22/h6-7,11,14,18-19,24,31H,4-5,8-10,12-13,15-17H2,1-3H3/t18-,19+,24+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)N=N2)[C@H](C)CO	487.593		chebi:24995		lincs	LSM-6805;	;formula	C25H37N5O5
chebi:26819				sulfuric ester		sulfuric acid esters	[*]OS(=O)(=O)O[*]	96.06300	sulfuric acid ester	O4SR2	sulfate ester				formula	O4SR2
chebi:119246				LSM-30695		InChI=1S/C30H36N2O3/c1-22-17-32(23(2)20-33)30(34)28-16-10-9-15-27(28)26-14-8-7-13-25(26)21-35-29(22)19-31(3)18-24-11-5-4-6-12-24/h4-16,22-23,29,33H,17-21H2,1-3H3/t22-,23+,29-/m0/s1	BOHOTNADZNISIN-CTWZREHQSA-N	C30H36N2O3	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO	472.620				lincs	LSM-30695;	;formula	C30H36N2O3
chebi:121842				5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(2-furanylmethyl)-4-triazolecarboxamide		InChI=1S/C18H20N6O4/c1-2-27-14-8-4-3-7-13(14)21-15(25)11-24-17(19)16(22-23-24)18(26)20-10-12-6-5-9-28-12/h3-9H,2,10-11,19H2,1H3,(H,20,26)(H,21,25)	C18H20N6O4	384.390	CXNFECFBSYNUCV-UHFFFAOYSA-N	CCOC1=CC=CC=C1NC(=O)CN2C(=C(N=N2)C(=O)NCC3=CC=CO3)N		chebi:13248		lincs	LSM-33285;	;formula	C18H20N6O4
chebi:79019				(4R)-4-hydroxypentanoic acid		118.13110	InChI=1S/C5H10O3/c1-4(6)2-3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m1/s1	(4R)-4-hydroxypentanoic acid	C5H10O3	FMHKPLXYWVCLME-SCSAIBSYSA-N	C[C@@H](O)CCC(O)=O	(4R)-4-hydroxyvaleric acid		chebi:78954	chebi:26666		reaxys	6642342;	;formula	C5H10O3
chebi:112397				1-(3-chloropropyl)-5-[[(2-chloro-3-pyridinyl)amino]methylidene]-3-cyclohexyl-1,3-diazinane-2,4,6-trione		425.310	C1CCC(CC1)N2C(=O)C(=CNC3=C(N=CC=C3)Cl)C(=O)N(C2=O)CCCCl	InChI=1S/C19H22Cl2N4O3/c20-9-5-11-24-17(26)14(12-23-15-8-4-10-22-16(15)21)18(27)25(19(24)28)13-6-2-1-3-7-13/h4,8,10,12-13,23H,1-3,5-7,9,11H2	NIYWMWBAIRZCEJ-UHFFFAOYSA-N	C19H22Cl2N4O3				lincs	LSM-23809;	;formula	C19H22Cl2N4O3
chebi:117582				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C32H34N2O5/c35-19-29-32-27(26-15-24(12-13-28(26)39-32)34-31(37)14-20-6-7-20)16-25(38-29)17-30(36)33-18-21-8-10-23(11-9-21)22-4-2-1-3-5-22/h1-5,8-13,15,20,25,27,29,32,35H,6-7,14,16-19H2,(H,33,36)(H,34,37)/t25-,27-,29-,32+/m1/s1	526.624	C32H34N2O5	NKIFYSADZLZERH-BCENPMRZSA-N	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6				lincs	LSM-29031;	;formula	C32H34N2O5
chebi:74376				phosphatidylinositol 40:0(1-)		921.6431597	PI 40:0	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	phosphatidylinositol(40:0)	C49H94O13P	PI(40:0)		chebi:57880		formula	C49H94O13P
chebi:36603				thiophene oxide		thiophene oxide	lambda(4)-thiophen-1-one	O=s1cccc1	100.13900	thiophene 1-oxide	C4H4OS	InChI=1S/C4H4OS/c5-6-3-1-2-4-6/h1-4H	LWRYDHOHXNQTSK-UHFFFAOYSA-N				beilstein	1236530;	;formula	C4H4OS
chebi:105203				3-[[3-(4-morpholinyl)-1,4-dioxo-2-naphthalenyl]amino]benzoic acid		C1COCCN1C2=C(C(=O)C3=CC=CC=C3C2=O)NC4=CC=CC(=C4)C(=O)O	C21H18N2O5	378.379	InChI=1S/C21H18N2O5/c24-19-15-6-1-2-7-16(15)20(25)18(23-8-10-28-11-9-23)17(19)22-14-5-3-4-13(12-14)21(26)27/h1-7,12,22H,8-11H2,(H,26,27)	RKRRTHBMNDJIQQ-UHFFFAOYSA-N		chebi:132142		lincs	LSM-16566;	;formula	C21H18N2O5
chebi:112348				4-(4-fluorophenyl)-3H-thiazole-2-thione		MWMWTZPSWBGHNI-UHFFFAOYSA-N	InChI=1S/C9H6FNS2/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5H,(H,11,12)	C9H6FNS2	C1=CC(=CC=C1C2=CSC(=S)N2)F	211.282				lincs	LSM-23760;	;formula	C9H6FNS2
chebi:6498				lipoxin A4		(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-7,9,11,13-eicosatetraenoic acid	(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid	LXA4	lipoxin A4	C20H32O5	Lipoxin A4	5S,6R-LipoxinA4	(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyeicosa-7,9,11,13-tetraenoic acid	CCCCC[C@H](O)\\C=C\\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O	InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1	5S,6R,15S-Trihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid	IXAQOQZEOGMIQS-SSQFXEBMSA-N	(7E,9E,11Z,13E)-(5S,6R,15S)-5,6,15-Trihydroxyicosa-7,9,11,13-tetraenoic acid	6R-LXA4	5(S),6(R),15(S)-trihydroxyeicosa-7E,9E,11Z,13E-tetraenoic acid	(5S,6R,15S)-trihydroxy-7,9,13-trans-11-cis-eicosatetraenoic acid	352.46508	5S,6R,15S-trihydroxy-7,9,13-trans-11-cis-eicosatetraenoic acid		chebi:26208	chebi:6497	chebi:24654	chebi:15904		kegg	C06314;	;hmdb	HMDB04385;	;formula	C20H32O5;	;lipid_maps_instance	LMFA03040001;	;pmid	20959513	20802423	20435922	8690917	20833483	20950211	21263017;	;reaxys	4698639
chebi:122806				1-(2-fluorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4	InChI=1S/C29H33FN6O5/c1-18-15-36(28(38)24-14-31-11-12-32-24)19(2)17-41-25-10-9-20(13-21(25)27(37)35(3)16-26(18)40-4)33-29(39)34-23-8-6-5-7-22(23)30/h5-14,18-19,26H,15-17H2,1-4H3,(H2,33,34,39)/t18-,19-,26-/m1/s1	QJGUAZBCTOWVDG-LJKQEARRSA-N	564.609	C29H33FN6O5		chebi:24995		lincs	LSM-34249;	;formula	C29H33FN6O5
chebi:33125				oxidophosphate(1-)		OP	SFBRJKRKUUTKHL-UHFFFAOYSA-N	oxidophosphate(1-)	46.97316	PO(-)	InChI=1S/OP/c1-2/q-1	O=[P-]				formula	OP
chebi:48471				sulfamoylbenzoate		sulfamoylbenzoates		chebi:35358	chebi:22718		
chebi:51889				cyanoacetic acid		Cyanessigsaeure	cyanoethanoic acid	85.06146	MLIREBYILWEBDM-UHFFFAOYSA-N	Acide cyanacetique	InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)	Malonic mononitrile	C3H3NO2	Malonic acid mononitrile	OC(=O)CC#N	cyanoacetic acid		chebi:25384		cas	372-09-8;	;beilstein	506325;	;pmid	21247203;	;formula	C3H3NO2;	;reaxys	506325
chebi:112527				3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		477.558	ZMFVFBQYBHAIKE-YZVOILCLSA-N	InChI=1S/C22H35N7O5/c1-14-9-29(15(2)12-30)20(31)7-6-8-28-10-18(24-26-28)13-33-19(14)11-27(5)22(32)23-21-16(3)25-34-17(21)4/h10,14-15,19,30H,6-9,11-13H2,1-5H3,(H,23,32)/t14-,15-,19+/m0/s1	C22H35N7O5	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-23937;	;formula	C22H35N7O5
chebi:130428				(5S,8R)-5-phenyl-8-(phenylmethyl)-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		SAGFGIZIGKWJGX-TZIWHRDSSA-N	C1CC2=CN=NN2COC[C@@H](NC(=O)[C@H]1CC3=CC=CC=C3)C4=CC=CC=C4	C22H24N4O2	InChI=1S/C22H24N4O2/c27-22-19(13-17-7-3-1-4-8-17)11-12-20-14-23-25-26(20)16-28-15-21(24-22)18-9-5-2-6-10-18/h1-10,14,19,21H,11-13,15-16H2,(H,24,27)/t19-,21-/m1/s1	376.452				lincs	LSM-41977;	;formula	C22H24N4O2
chebi:122279				N-cyclohexyl-2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[(4-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		417.499	C22H31N3O5	KHPOILJWMXIQKX-AQNXPRMDSA-N	InChI=1S/C22H31N3O5/c1-29-17-9-7-16(8-10-17)24-22(28)25-19-12-11-18(30-20(19)14-26)13-21(27)23-15-5-3-2-4-6-15/h7-12,15,18-20,26H,2-6,13-14H2,1H3,(H,23,27)(H2,24,25,28)/t18-,19-,20+/m1/s1	COC1=CC=C(C=C1)NC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3CCCCC3				lincs	LSM-33722;	;formula	C22H31N3O5
chebi:92364				5-(2-methoxyphenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine		WLIDASKBYGGIAI-UHFFFAOYSA-N	356.428	InChI=1S/C15H12N6OS2/c1-21-15(18-19-20-21)24-14-12-10(7-23-13(12)16-8-17-14)9-5-3-4-6-11(9)22-2/h3-8H,1-2H3	CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=CC=C4OC	C15H12N6OS2		chebi:35683		lincs	LSM-2447;	;formula	C15H12N6OS2
chebi:100099				N-[2-[(2R,5S,6S)-5-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide		OAEJMSHQDKFBTQ-ZRGWGRIASA-N	C1C[C@@H]([C@H](O[C@H]1CCNC(=O)C2=NC=CN=C2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	InChI=1S/C21H24N4O6/c26-11-19-15(25-20(27)13-1-4-17-18(9-13)30-12-29-17)3-2-14(31-19)5-6-24-21(28)16-10-22-7-8-23-16/h1,4,7-10,14-15,19,26H,2-3,5-6,11-12H2,(H,24,28)(H,25,27)/t14-,15+,19-/m1/s1	428.439	C21H24N4O6				lincs	LSM-11478;	;formula	C21H24N4O6
chebi:28400		chebi:22001	chebi:7878		P(1),P(4)-bis(5'-xanthosyl) tetraphosphate		XppppX	C20H26N8O23P4	InChI=1S/C20H26N8O23P4/c29-9-5(47-17(11(9)31)27-3-21-7-13(27)23-19(35)25-15(7)33)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(30)12(32)18(48-6)28-4-22-8-14(28)24-20(36)26-16(8)34/h3-6,9-12,17-18,29-32H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,33,35)(H2,24,26,34,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1	870.35530	P1,P4-Bis(5'-xanthosyl) tetraphosphate	PNTZPNDMKHCLNV-MHARETSRSA-N	xanthosine(5')tetraphospho(5')xanthosine	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[nH]c(=O)[nH]c3=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O		chebi:37067		kegg	C04392;	;formula	C20H26N8O23P4
chebi:94021				5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(2-methoxyanilino)-4-thiazolone		C18H16N2O4S	VFLCEEKFNGVMNQ-UHFFFAOYSA-N	356.397	COC1=CC=CC=C1NC2=NC(=O)C(=CC3=CC(=C(C=C3)O)OC)S2	InChI=1S/C18H16N2O4S/c1-23-14-6-4-3-5-12(14)19-18-20-17(22)16(25-18)10-11-7-8-13(21)15(9-11)24-2/h3-10,21H,1-2H3,(H,19,20,22)		chebi:51683		lincs	LSM-4613;	;formula	C18H16N2O4S
chebi:41509		chebi:84337		cholesteryl linoleate		649.08374	C45H76O2	(Z,Z)-(3beta)-Cholest-5-en-3-ol 9,12-octadecadienoate	CHOLESTERYL LINOLEATE	(3beta)-cholest-5-en-3-ol, (Z,Z)-9,12-octadecadienoate	cholest-5-en-3beta-yl (Z,Z)-octadeca-9,12-dienoate	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)[C@H](C)CCCC(C)C	(3beta)-cholest-5-en-3-ol, (9Z,12Z)-9,12-octadecadienoate	InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1	NAACPBBQTFFYQB-LJAITQKLSA-N	18:2 Cholesteryl ester	CE(18:2(9Z,12Z))	(3beta)-cholest-5-en-3-yl (9Z,12Z)-octadeca-9,12-dienoate	CE(18:2)	cholesteryl (9Z,12Z-octadecadienoate)		chebi:46903		beilstein	2343143;	;pdbechem	CLL;	;kegg	C15441;	;formula	C45H76O2;	;lipid_maps_instance	LMST01020008;	;cas	604-33-1;	;drugbank	DB02092
chebi:77609				monoalk-1-enyl-sn-glycerol 3-phosphate(2-)		C3H5O6PR2	[O-]P([O-])(=O)OC[C@@H](CO[*])O[*]		chebi:76530		formula	C3H5O6PR2
chebi:37840				hydroxyflavone sulfate		hydroxyflavone sulfates		chebi:37839		
chebi:65538				cadiyenol		CCCCCC(O)C(OCCCCC(=O)OC)C(OC)\\C=C\\C#CC#CC(O)C=C	InChI=1S/C24H36O6/c1-5-7-10-16-21(26)24(30-19-14-13-18-23(27)29-4)22(28-3)17-12-9-8-11-15-20(25)6-2/h6,12,17,20-22,24-26H,2,5,7,10,13-14,16,18-19H2,1,3-4H3/b17-12+	C24H36O6	methyl 5-{[(9E)-6,15-dihydroxy-8-methoxyheptadeca-9,16-diene-11,13-diyn-7-yl]oxy}pentanoate	LCCGCXCFZHBCJT-SFQUDFHCSA-N	420.53900		chebi:46786	chebi:73474	chebi:35681	chebi:25248		pmid	17520525;	;formula	C24H36O6;	;reaxys	11222769
chebi:38618				pyrimidin-2-amine		2-pyrimidinamine	pyrimidin-2-amine	Nc1ncccn1	95.10260	LJXQPZWIHJMPQQ-UHFFFAOYSA-N	C4H5N3	InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)	pyrimidin-2-ylamine	2-aminopyrimidine				beilstein	107014;	;gmelin	101285;	;formula	C4H5N3;	;cas	109-12-6;	;reaxys	107014;	;pmid	24227790	22301774	24051284
chebi:106357				N-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide		C25H32N4O5S	InChI=1S/C25H32N4O5S/c1-17-14-29(18(2)16-30)35(32,33)24-9-8-20(19-6-4-5-7-19)12-22(24)34-23(17)15-28(3)25(31)21-13-26-10-11-27-21/h6,8-13,17-18,23,30H,4-5,7,14-16H2,1-3H3/t17-,18-,23+/m0/s1	KDJJTCSMQRMMRL-IUKKYPGJSA-N	500.612	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO		chebi:37622		lincs	LSM-17717;	;formula	C25H32N4O5S
chebi:57413				(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate		O[C@H]1CC[C@@H](C[C@H]1O)C([O-])=O	C7H11O4	159.15980	PTPROPUVXIZJPL-HCWXCVPCSA-M	(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate	InChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/p-1/t4-,5-,6+/m0/s1		chebi:36059		formula	C7H11O4
chebi:119968				1-(4-bromophenyl)-3-(2-fluorophenyl)thiourea		OTFSLGRMDQRXQJ-UHFFFAOYSA-N	C13H10BrFN2S	C1=CC=C(C(=C1)NC(=S)NC2=CC=C(C=C2)Br)F	InChI=1S/C13H10BrFN2S/c14-9-5-7-10(8-6-9)16-13(18)17-12-4-2-1-3-11(12)15/h1-8H,(H2,16,17,18)	325.200				lincs	LSM-31411;	;formula	C13H10BrFN2S
chebi:67037				D-octopine(1-)		InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/p-1/t5-,6+/m1/s1	C[C@@H](N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O	C9H17N4O4	(2S)-5-[(ammoniocarbonoimidoyl)amino]-2-{[(1R)-1-carboxylatoethyl]amino}pentanoate	245.25620	IMXSCCDUAFEIOE-RITPCOANSA-M		chebi:60895		formula	C9H17N4O4
chebi:104368				N-[(5R,6R,9S)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		YJDVPIUPODSEFW-RNHFSVANSA-N	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3CCCCC3)C)OC)C	C27H43N3O4	473.649	InChI=1S/C27H43N3O4/c1-6-26(31)28-22-12-13-23-24(14-22)34-18-20(3)30(16-21-10-8-7-9-11-21)15-19(2)25(33-5)17-29(4)27(23)32/h12-14,19-21,25H,6-11,15-18H2,1-5H3,(H,28,31)/t19-,20+,25+/m1/s1		chebi:24995		lincs	LSM-15732;	;formula	C27H43N3O4
chebi:101746				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C24H34F3N3O4/c1-15-12-30(10-9-24(25,26)27)16(2)14-34-20-8-7-18(28-22(31)17-5-6-17)11-19(20)23(32)29(3)13-21(15)33-4/h7-8,11,15-17,21H,5-6,9-10,12-14H2,1-4H3,(H,28,31)/t15-,16+,21+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	485.541	LPOPNFSKLDAMKV-GCKMJXCFSA-N	C24H34F3N3O4		chebi:24995		lincs	LSM-13108;	;formula	C24H34F3N3O4
chebi:32678				glutaminate		glutaminate	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1	145.13664	gln(-)	ZDXPYRJPNDTMRX-UHFFFAOYSA-M	C5H9N2O3	2,5-diamino-5-oxopentanoate	glutamine anion	NC(CCC(N)=O)C([O-])=O		chebi:33558		gmelin	464703;	;formula	C5H9N2O3
chebi:67848				kampanol A		428.51800	InChI=1S/C25H32O6/c1-13(26)30-20-7-8-24(4)18(23(20,2)3)6-9-25(5)19(24)11-15-17(27)10-14-16(21(15)31-25)12-29-22(14)28/h10,18-20,27H,6-9,11-12H2,1-5H3/t18-,19+,20-,24-,25-/m0/s1	(6aR,6bS,9S,10aR,12aS)-5-hydroxy-6b,10,10,12a-tetramethyl-3-oxo-3,6,6a,6b,7,8,9,10,10a,11,12,12a-dodecahydro-1H-benzo[a]furo[3,4-h]xanthen-9-yl acetate	C25H32O6	[H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CC[C@H](OC(C)=O)C2(C)C)c(O)cc1C(=O)OCc41	BOVRDZLKBBUXQQ-BOWIAGTOSA-N				pmid	21341709;	;formula	C25H32O6
chebi:126844				(6R,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		423.549	InChI=1S/C25H33N3O3/c1-2-14-26-25(31)27-15-21-24(22(17-29)28(21)23(30)16-27)20-12-10-19(11-13-20)9-5-8-18-6-3-4-7-18/h10-13,18,21-22,24,29H,2-4,6-8,14-17H2,1H3,(H,26,31)/t21-,22+,24-/m0/s1	CCCNC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4	JRGGKERBHXAIAP-ZDXQCDESSA-N	C25H33N3O3				lincs	LSM-38407;	;formula	C25H33N3O3
chebi:98859				LSM-10238		COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CCCC4)[C@@H]1N2C(=O)C5CCCCC5)CO	InChI=1S/C25H32N2O5/c1-32-25(31)21-18(14-28)20-13-26-19(12-11-17(24(26)30)15-7-5-6-8-15)22(21)27(20)23(29)16-9-3-2-4-10-16/h7,11-12,16,18,20-22,28H,2-6,8-10,13-14H2,1H3/t18-,20-,21+,22+/m1/s1	FAIHTTLOGWXJOT-YJMBLLCNSA-N	C25H32N2O5	440.533		chebi:33575		lincs	LSM-10238;	;formula	C25H32N2O5
chebi:88992				DG(18:4(6Z,9Z,12Z,15Z)/18:1(9Z)/0:0)		DAG(18:4w3/18:1w9)	Diacylglycerol	Diglyceride	Diacylglycerol(18:4/18:1)	C39H66O5	(2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate	DAG(18:4/18:1)	1-Stearidonoyl-2-oleoyl-sn-glycerol	DG(36:5)	InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,37,40H,3-4,6,8-10,12,14-16,21-22,24,26-36H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,25-23-/t37-/m0/s1	DG(18:4n3/18:1n9)	DAG(36:5)	Diacylglycerol(36:5)	DAG(18:4n3/18:1n9)	O(C[C@](CO)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])C(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	Diacylglycerol(18:4w3/18:1w9)	XCLMBBCBHPZMPV-ONZYHZSESA-N	614.940	DG(18:4/18:1)	Diacylglycerol(18:4n3/18:1n9)	DG(18:4w3/18:1w9)		chebi:18035		hmdb	HMDB07334;	;pmid	20671299;	;formula	C39H66O5
chebi:68929				yadanziolide U		KVWPYBHSCXLTPN-VYEXMLHNSA-N	CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@H]3[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2[C@@]13C	C26H38O13	558.57210	(1beta,11beta,12alpha,15beta)-1,11,12,15-tetrahydroxy-2,16-dioxopicras-3-en-21-yl beta-D-glucopyranoside	InChI=1S/C26H38O13/c1-8-4-11(28)22(35)25(2)10(8)5-13-26(3)14(17(31)23(36)39-13)9(15(29)19(33)21(25)26)7-37-24-20(34)18(32)16(30)12(6-27)38-24/h4,9-10,12-22,24,27,29-35H,5-7H2,1-3H3/t9-,10+,12-,13-,14-,15-,16-,17-,18+,19+,20-,21-,22-,24-,25+,26+/m1/s1		chebi:18946	chebi:51689	chebi:22798		pmid	22070654;	;formula	C26H38O13;	;reaxys	22123618
chebi:73845				gamma-Glu-Gly		204.18060	C7H12N2O5	L-gamma-Glu-Gly	5-L-Glutamylglycine	InChI=1S/C7H12N2O5/c8-4(7(13)14)1-2-5(10)9-3-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)/t4-/m0/s1	ACIJGUBIMXQCMF-BYPYZUCNSA-N	gamma-L-Glu-Gly	N[C@@H](CCC(=O)NCC(O)=O)C(O)=O	N-L-gamma-glutamylglycine	L-gamma-glutamylglycine		chebi:24323		cas	1948-29-4;	;hmdb	HMDB11667;	;pmid	6146532;	;formula	C7H12N2O5;	;reaxys	1728209
chebi:28486		chebi:5830	chebi:24755		hyoscyamine sulfate dihydrate		2C17H23NO3.H2O4S.2H2O	Hyoscyamine sulfate dihydrate				cas	6835-16-1;	;kegg	D00719;	;formula	2C17H23NO3.H2O4S.2H2O
chebi:120225				2-(dimethylamino)-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]acetamide		C21H31N5O4	417.503	KWVYROQUXUCXNL-ILZDJORESA-N	InChI=1S/C21H31N5O4/c1-25(2)13-21(28)22-18-8-7-16(30-20(18)14-27)9-10-26-12-19(23-24-26)15-5-4-6-17(11-15)29-3/h4-6,11-12,16,18,20,27H,7-10,13-14H2,1-3H3,(H,22,28)/t16-,18+,20+/m0/s1	CN(C)CC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CCN2C=C(N=N2)C3=CC(=CC=C3)OC		chebi:22475		lincs	LSM-31668;	;formula	C21H31N5O4
chebi:101162				LSM-12531		487.591	InChI=1S/C29H33N3O4/c1-20-16-32(21(2)18-33)29(35)26-11-7-6-10-25(26)24-9-5-4-8-23(24)19-36-27(20)17-31(3)28(34)22-12-14-30-15-13-22/h4-15,20-21,27,33H,16-19H2,1-3H3/t20-,21+,27+/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=NC=C4)[C@H](C)CO	C29H33N3O4	VHVNEVJWYRMESY-FYQCMVGJSA-N		chebi:25529		lincs	LSM-12531;	;formula	C29H33N3O4
chebi:1848				4-hydroxy-4-methylglutamate		InChI=1S/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,6-/m0/s1	(2S,4S)-4-amino-2-hydroxy-2-methylpentanedioic acid (non-preferred name)	ONTAOGAXMOTXQW-DZSWIPIPSA-N	177.15520	C[C@](O)(C[C@H](N)C(O)=O)C(O)=O	C6H11NO5		chebi:36164	chebi:26878	chebi:83822		kegg	C06034;	;reaxys	2364270;	;formula	C6H11NO5
chebi:108487				N-[[3-[2-[(4-chlorophenyl)thio]ethoxy]phenyl]methylideneamino]carbamic acid methyl ester		COC(=O)NN=CC1=CC(=CC=C1)OCCSC2=CC=C(C=C2)Cl	C17H17ClN2O3S	NTYFSSHHVSXJGP-UHFFFAOYSA-N	InChI=1S/C17H17ClN2O3S/c1-22-17(21)20-19-12-13-3-2-4-15(11-13)23-9-10-24-16-7-5-14(18)6-8-16/h2-8,11-12H,9-10H2,1H3,(H,20,21)	364.848		chebi:35618		lincs	LSM-19863;	;formula	C17H17ClN2O3S
chebi:87667				rosanilin(1+)		302.394	WVYMEHMNEMRCEL-SFVWPUANSA-O	C=1C(=CC=C(C1)N)C(=C2C=CC(=[NH2+])C=C2)C=3C=C(C(=CC3)N)C	4-[(4-amino-3-methylphenyl)(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-iminium	InChI=1S/C20H19N3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,21H,22-23H2,1H3/p+1/b20-14-,21-17?	rosanilin cation	C20H20N3				formula	C20H20N3
chebi:52662				Alexa Fluor 488 para-isomer		AYQZGOKWZWMNPJ-UHFFFAOYSA-L	546.33900	InChI=1S/C21H14N2O11S2.2Li/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30;;/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33);;/q;2*+1/p-2	C21H12Li2N2O11S2	[Li+].[Li+].Nc1ccc2c(-c3cc(ccc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O	dilithium 4-carboxy-2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzoate		chebi:52661		formula	C21H12Li2N2O11S2
chebi:128260				(2R)-2-[(4R,5S)-8-(1-cyclohexenyl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		JGNQIWALOVNPJK-KHCICDEESA-N	C25H38N2O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO	InChI=1S/C25H38N2O4S/c1-18-14-27(19(2)17-28)32(29,30)25-12-11-22(21-7-5-4-6-8-21)13-23(25)31-24(18)16-26(3)15-20-9-10-20/h7,11-13,18-20,24,28H,4-6,8-10,14-17H2,1-3H3/t18-,19-,24-/m1/s1	462.647		chebi:35618		lincs	LSM-39815;	;formula	C25H38N2O4S
chebi:110950				N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		561.735	InChI=1S/C29H43N3O6S/c1-21-18-32(22(2)20-33)29(34)26-17-24(30-39(35,36)25-12-7-6-8-13-25)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-31(4)5/h6-8,12-15,17,21-23,28,30,33H,9-11,16,18-20H2,1-5H3/t21-,22+,23-,28-/m0/s1	C29H43N3O6S	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C	DKJIIKWCTXJSNY-KYALDGGBSA-N		chebi:24995		lincs	LSM-22394;	;formula	C29H43N3O6S
chebi:123947				1-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C30H41F3N4O5	594.667	JTLOVMZMVDHICP-GRWWNZOSSA-N	InChI=1S/C30H41F3N4O5/c1-19-17-37(20(2)18-38)28(39)25-15-24(36-29(40)35-23-10-8-22(9-11-23)30(31,32)33)12-13-26(25)42-21(3)7-5-6-14-41-27(19)16-34-4/h8-13,15,19-21,27,34,38H,5-7,14,16-18H2,1-4H3,(H2,35,36,40)/t19-,20-,21+,27-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-35389;	;formula	C30H41F3N4O5
chebi:80472				N,N'-dimethylurea		C3H8N2O	MGJKQDOBUOMPEZ-UHFFFAOYSA-N	1,3-Dimethylurea	InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)	CNC(=O)NC	88.10840	N,N'-dimethylurea				wikipedia	Dimethylurea;	;kegg	C16364;	;hmdb	HMDB29198;	;formula	C3H8N2O;	;cas	96-31-1;	;reaxys	1740672
chebi:125629				8-chloro-10-[3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl]phenothiazine-2,3-diol		435.969	C21H26ClN3O3S	C1CN(CCN1CCCN2C3=CC(=C(C=C3SC4=C2C=C(C=C4)Cl)O)O)CCO	InChI=1S/C21H26ClN3O3S/c22-15-2-3-20-16(12-15)25(17-13-18(27)19(28)14-21(17)29-20)5-1-4-23-6-8-24(9-7-23)10-11-26/h2-3,12-14,26-28H,1,4-11H2	VIMOOIPASKTXFX-UHFFFAOYSA-N				lincs	LSM-37185;	;formula	C21H26ClN3O3S
chebi:78236				N-acetyl-L-cysteinate		N-acetyl-L-cysteine	PWKSKIMOESPYIA-BYPYZUCNSA-M	(2R)-2-acetamido-3-sulfanylpropanoate	162.18700	CC(=O)N[C@@H](CS)C([O-])=O	C5H8NO3S	InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/p-1/t4-/m0/s1		chebi:35757		reaxys	6327823;	;metacyc	CPD-9175;	;formula	C5H8NO3S;	;pmid	19268377
chebi:99490				2-[(1R,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		C33H31FN2O7S	BHEWHBNGLCOXBN-KLJTZFATSA-N	C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6	InChI=1S/C33H31FN2O7S/c34-22-8-13-27(14-9-22)44(39,40)36-23-10-15-30-28(16-23)29-17-26(42-31(20-37)33(29)43-30)18-32(38)35-19-21-6-11-25(12-7-21)41-24-4-2-1-3-5-24/h1-16,26,29,31,33,36-37H,17-20H2,(H,35,38)/t26-,29-,31+,33+/m0/s1	618.674		chebi:35618		lincs	LSM-10869;	;formula	C33H31FN2O7S
chebi:73613				Met-Ser		236.28900	M-S	WEDDFMCSUNNZJR-WDSKDSINSA-N	L-Met-L-Ser	L-methionyl-L-serine	Methionylserine	MS	C8H16N2O4S	CSCC[C@H](N)C(=O)N[C@@H](CO)C(O)=O	InChI=1S/C8H16N2O4S/c1-15-3-2-5(9)7(12)10-6(4-11)8(13)14/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1		chebi:46761		hmdb	HMDB28982;	;reaxys	5531454;	;formula	C8H16N2O4S
chebi:106528				N-[(5S,6R,9R)-8-(3-fluorophenyl)sulfonyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		InChI=1S/C28H33FN4O7S/c1-17-14-33(41(36,37)22-8-6-7-20(29)12-22)18(2)16-39-25-13-21(30-27(34)24-11-19(3)40-31-24)9-10-23(25)28(35)32(4)15-26(17)38-5/h6-13,17-18,26H,14-16H2,1-5H3,(H,30,34)/t17-,18-,26-/m1/s1	C28H33FN4O7S	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=CC(=C4)F	ZYYGXPKBDOJORP-UYPAYLBCSA-N	588.650		chebi:24995		lincs	LSM-17886;	;formula	C28H33FN4O7S
chebi:83087				nonylsulfamic acid		YOXPELHHBZBLIC-UHFFFAOYSA-N	223.33300	InChI=1S/C9H21NO3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h10H,2-9H2,1H3,(H,11,12,13)	CCCCCCCCCNS(O)(=O)=O	C9H21NO3S	nonylsulfamic acid		chebi:35719		formula	C9H21NO3S
chebi:91463				2,3-bis[amino-[(2-aminophenyl)thio]methylidene]butanedinitrile		C18H16N6S2	C1=CC=C(C(=C1)N)SC(=C(C#N)C(=C(N)SC2=CC=CC=C2N)C#N)N	380.493	DVEXZJFMOKTQEZ-UHFFFAOYSA-N	InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2		chebi:35683		lincs	LSM-1220;	;formula	C18H16N6S2
chebi:129745				1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone		COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@@H]3CO)C(=O)CC5=CC=NC=C5	C29H33N3O3	InChI=1S/C29H33N3O3/c1-35-25-10-8-23(9-11-25)22-4-6-24(7-5-22)29-26-19-31(16-2-3-17-32(26)27(29)20-33)28(34)18-21-12-14-30-15-13-21/h4-15,26-27,29,33H,2-3,16-20H2,1H3/t26-,27-,29-/m1/s1	471.592	GNCMCFQFNIRUHR-LSMIHOHGSA-N				lincs	LSM-41296;	;formula	C29H33N3O3
chebi:64682				metronidazole(1+)		InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3/p+1	C6H10N3O3	[H+].Cc1ncc(n1CCO)[N+]([O-])=O	172.16190	VAOCPAMSLUNLGC-UHFFFAOYSA-O				formula	C6H10N3O3
chebi:106475				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		IIWCVUJRFUKBIA-CSODHUTKSA-N	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@H]1C)C)OC)C	C22H37N3O5S	InChI=1S/C22H37N3O5S/c1-7-11-25-13-16(3)21(29-6)14-24(5)22(26)19-12-18(23-31(27,28)8-2)9-10-20(19)30-15-17(25)4/h9-10,12,16-17,21,23H,7-8,11,13-15H2,1-6H3/t16-,17+,21+/m0/s1	455.613		chebi:24995		lincs	LSM-17834;	;formula	C22H37N3O5S
chebi:68286				microdiplactone		C11H21NO2	InChI=1S/C11H21NO2/c1-3-5-10-9-14-11(13)6-8-12(10)7-4-2/h10H,3-9H2,1-2H3	3,4-dipropyl-1,4-oxazepan-7-one	RAKAYJBOINMECV-UHFFFAOYSA-N	199.28990	CCCC1COC(=O)CCN1CCC		chebi:50239		reaxys	21389525;	;formula	C11H21NO2;	;pmid	21244021
chebi:95999				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		509.621	IZYFSJYDPLTURU-NJNPRVFISA-N	InChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)9-6-10-28-19(12-24-25-28)16-34-22(17)14-26(3)35(31,32)21-8-5-7-20(11-21)33-4/h5,7-8,11-12,17-18,22,29H,6,9-10,13-16H2,1-4H3/t17-,18+,22+/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)[C@H](C)CO	C23H35N5O6S		chebi:24995		lincs	LSM-7378;	;formula	C23H35N5O6S
chebi:77660				pyrroloquinoline quinol(4-)		InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,17-18H,(H,19,20)(H,21,22)(H,23,24)/p-4	C14H4N2O8	328.19240	Oc1c([O-])c2nc(cc(C([O-])=O)c2c2[nH]c(cc12)C([O-])=O)C([O-])=O	pyrroloquinoline quinol	QZMUBZJJJKIXKV-UHFFFAOYSA-J	4-hydroxy-5-oxido-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate		chebi:35753		formula	C14H4N2O8
chebi:1269		chebi:78350		2-polyprenylphenol		2-(polyprenyl)phenol	(C5H8)nC6H6O	a 2-polyprenylphenol				kegg	C05807;	;metacyc	2-Polyprenyl-Phenol;	;formula	(C5H8)nC6H6O;	;pmid	17889824
chebi:125983				(6S,7S,8R)-7-[4-(1-cyclopentenyl)phenyl]-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		DKXZRNXCWOKGFW-GPXNEJASSA-N	456.532	C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)S(=O)(=O)C5=CC=CC(=C5)F	C24H25FN2O4S	InChI=1S/C24H25FN2O4S/c25-19-6-3-7-20(12-19)32(30,31)26-13-21-24(22(15-28)27(21)23(29)14-26)18-10-8-17(9-11-18)16-4-1-2-5-16/h3-4,6-12,21-22,24,28H,1-2,5,13-15H2/t21-,22+,24+/m1/s1				lincs	LSM-37550;	;formula	C24H25FN2O4S
chebi:3450				Cashmiradelphine		SVMCGAKQNRLCHV-RIBDQKFBSA-N	InChI=1S/C37H52N2O11/c1-7-39-18-34(19-50-32(42)20-10-8-9-11-23(20)38-26(40)12-13-27(41)47-4)15-14-25(46-3)36-22-16-21-24(45-2)17-35(43,28(22)29(21)48-5)37(44,33(36)39)31(49-6)30(34)36/h8-11,21-22,24-25,28-31,33,43-44H,7,12-19H2,1-6H3,(H,38,40)/t21-,22-,24+,25+,28-,29+,30-,31+,33?,34+,35-,36+,37-/m1/s1	CCN1C[C@]2(COC(=O)c3ccccc3NC(=O)CCC(=O)OC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14	C37H52N2O11	Cashmiradelphine	700.817				cas	69787-05-9;	;kegg	C08668;	;knapsack	C00001624;	;formula	C37H52N2O11
chebi:99530				2-[(3S,6aR,8R,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester		COC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2)O	FKMAUGDURCCEJG-ZDCRXTMVSA-N	InChI=1S/C12H21NO5/c1-16-12(15)4-9-2-3-10-11(18-9)7-17-6-8(14)5-13-10/h8-11,13-14H,2-7H2,1H3/t8-,9+,10+,11-/m0/s1	259.299	C12H21NO5				lincs	LSM-10909;	;formula	C12H21NO5
chebi:25622				orthoquinones		o-quinone	ortho-quinone	ortho-quinones	o-quinones	orthoquinone		chebi:36141		
chebi:132694				phosphatidylinositol 43:1(1-)		phosphatidylinositol 43:1	PI 43:1	387.211	Phosphatidylinositol(43:1)	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(=O)*)OC(=O)*)(=O)[O-])O	C52H98O13P	PI(43:1)		chebi:57880		formula	C52H98O13P
chebi:121409				3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-(2-oxolanylmethyl)-5-tetrazolyl]methyl]-5,7-dimethyl-1H-quinolin-2-one		InChI=1S/C25H33N7O2/c1-16-11-17(2)20-13-21(25(33)26-22(20)12-16)23(31-9-8-30-7-3-5-18(30)14-31)24-27-28-29-32(24)15-19-6-4-10-34-19/h11-13,18-19,23H,3-10,14-15H2,1-2H3,(H,26,33)	C25H33N7O2	CC1=CC(=C2C=C(C(=O)NC2=C1)C(C3=NN=NN3CC4CCCO4)N5CCN6CCCC6C5)C	SALFWCHEXNOMBM-UHFFFAOYSA-N	463.576				lincs	LSM-32852;	;formula	C25H33N7O2
chebi:118495				N-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]cyclobutanecarboxamide		C1CC(C1)C(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCN	256.342	WTINLZZCKOEXLA-GRYCIOLGSA-N	InChI=1S/C13H24N2O3/c14-7-6-10-4-5-11(12(8-16)18-10)15-13(17)9-2-1-3-9/h9-12,16H,1-8,14H2,(H,15,17)/t10-,11+,12-/m1/s1	C13H24N2O3				lincs	LSM-29944;	;formula	C13H24N2O3
chebi:92912				5-fluoro-3-[2-[4-methoxy-4-[[(R)-phenylsulfinyl]methyl]-1-piperidinyl]ethyl]-1H-indole		BANYJBHWTOJQDU-GDLZYMKVSA-N	414.538	COC1(CCN(CC1)CCC2=CNC3=C2C=C(C=C3)F)C[S@@](=O)C4=CC=CC=C4	C23H27FN2O2S	InChI=1S/C23H27FN2O2S/c1-28-23(17-29(27)20-5-3-2-4-6-20)10-13-26(14-11-23)12-9-18-16-25-22-8-7-19(24)15-21(18)22/h2-8,15-16,25H,9-14,17H2,1H3/t29-/m1/s1				lincs	LSM-3158;	;formula	C23H27FN2O2S
chebi:107685				1-[2,5-dimethyl-1-(2-oxolanylmethyl)-3-pyrrolyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]thio]ethanone		InChI=1S/C22H26N4O3S2/c1-14-11-19(15(2)26(14)12-18-5-4-10-29-18)20(27)13-30-22-25-24-21(31-22)23-16-6-8-17(28-3)9-7-16/h6-9,11,18H,4-5,10,12-13H2,1-3H3,(H,23,24)	XGRVTGGGERDOOZ-UHFFFAOYSA-N	458.600	C22H26N4O3S2	CC1=CC(=C(N1CC2CCCO2)C)C(=O)CSC3=NN=C(S3)NC4=CC=C(C=C4)OC		chebi:51683		lincs	LSM-19064;	;formula	C22H26N4O3S2
chebi:117907				4-phenyl-N-[6-phenyl-3-(2-pyridinyl)-1,2,4-triazin-5-yl]-2-thiazolamine		408.480	C1=CC=C(C=C1)C2=CSC(=N2)NC3=C(N=NC(=N3)C4=CC=CC=N4)C5=CC=CC=C5	SFLIDSZKPUWPJR-UHFFFAOYSA-N	InChI=1S/C23H16N6S/c1-3-9-16(10-4-1)19-15-30-23(25-19)27-22-20(17-11-5-2-6-12-17)28-29-21(26-22)18-13-7-8-14-24-18/h1-15H,(H,25,26,27,29)	C23H16N6S				lincs	LSM-29356;	;formula	C23H16N6S
chebi:95714				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester		509.598	C27H35N5O5	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)[C@@H](C)CO	InChI=1S/C27H35N5O5/c1-19-15-31(20(2)17-33)26(34)12-7-13-32-22(14-28-29-32)18-36-25(19)16-30(3)27(35)37-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,14,19-20,25,33H,7,12-13,15-18H2,1-3H3/t19-,20+,25+/m1/s1	WIMCLPXWPPGBKL-RNHFSVANSA-N		chebi:24995		lincs	LSM-7093;	;formula	C27H35N5O5
chebi:125619				N-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-N-(2-pyridinyl)cyclohexanecarboxamide		422.564	C25H34N4O2	SBPRIAGPYFYCRT-UHFFFAOYSA-N	InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3	COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4CCCCC4				lincs	LSM-37173;	;formula	C25H34N4O2
chebi:125850				1-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)urea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	VLABVJXETLVVIO-KERYWQKISA-N	InChI=1S/C31H43FN4O4/c1-21-17-36(22(2)20-37)30(38)16-24-15-27(34-31(39)33-26-11-9-25(32)10-12-26)13-14-28(24)40-29(21)19-35(3)18-23-7-5-4-6-8-23/h9-15,21-23,29,37H,4-8,16-20H2,1-3H3,(H2,33,34,39)/t21-,22+,29-/m0/s1	554.697	C31H43FN4O4				lincs	LSM-37417;	;formula	C31H43FN4O4
chebi:118481				2-fluoro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]ethyl]benzamide		C23H25F4N3O4	C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)C2=CC=CC=C2F)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	483.457	InChI=1S/C23H25F4N3O4/c24-18-4-2-1-3-17(18)21(32)28-12-11-16-9-10-19(20(13-31)34-16)30-22(33)29-15-7-5-14(6-8-15)23(25,26)27/h1-8,16,19-20,31H,9-13H2,(H,28,32)(H2,29,30,33)/t16-,19+,20-/m0/s1	VDBDKUPLXIXHLN-DBVUQKKJSA-N				lincs	LSM-29930;	;formula	C23H25F4N3O4
chebi:27515		chebi:5229	chebi:21170		alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer		Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)LacCer	(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)4 (Cer)1	Neu5Acalpha2-8Neu5Acalpha2-3Galbeta1-3GalNAcbeta1-4(Neu5Acalpha2-8Neu5Acalpha2-3)Galbeta1-4Glcbeta1-1'Cer	(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	GQ1	Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer	ganglioside GQ1b	tetrasialoganglioside GQ1b	C89H147N6O55R	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@@H](CO)O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	2181.12670	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer		chebi:36543		kegg	C06139	G00117;	;pmid	20478781	25748038	16341241	26050638	1514781	1371229	7693874	19726417	27485170	25867522;	;formula	C89H147N6O55R;	;lipid_maps_instance	LMSP0601AV00
chebi:55346				anidulafungin		anidulafunginum	anidulafungina	CCCCCOc1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O	JHVAMHSQVVQIOT-MFAJLEFUSA-N	InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1	anidulafungine	N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamide	Eraxis	1140.23690	C58H73N7O17	anidulafungin		chebi:24533	chebi:57248		wikipedia	Anidulafungin;	;beilstein	7408417;	;kegg	D03211;	;formula	C58H73N7O17;	;cas	166663-25-8;	;drugbank	DB00362;	;pmid	15482216	19072176	19877739	17316149	19113794	19877742	25473029	16770294	24165173	19877741	19877740	24955796;	;reaxys	7408417
chebi:109029				2-[4-(2-methyl-4-quinolinyl)-1-piperazinyl]-4-phenylthiazole		HTZQTFJZCQZKBO-UHFFFAOYSA-N	386.515	InChI=1S/C23H22N4S/c1-17-15-22(19-9-5-6-10-20(19)24-17)26-11-13-27(14-12-26)23-25-21(16-28-23)18-7-3-2-4-8-18/h2-10,15-16H,11-14H2,1H3	CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C4=NC(=CS4)C5=CC=CC=C5	C23H22N4S				lincs	LSM-20427;	;formula	C23H22N4S
chebi:127672				(6S,7S,8R)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C27H23FN4O3	470.496	InChI=1S/C27H23FN4O3/c28-21-9-11-22(12-10-21)30-27(35)31-15-23-26(24(17-33)32(23)25(34)16-31)20-7-5-18(6-8-20)3-4-19-2-1-13-29-14-19/h1-2,5-14,23-24,26,33H,15-17H2,(H,30,35)/t23-,24+,26+/m1/s1	RFRREKCMRAAOSC-USZFVNFHSA-N	C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5				lincs	LSM-39229;	;formula	C27H23FN4O3
chebi:98710				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=N3)C	ZTXXWNNQGVNFQF-JXQFQVJHSA-N	496.600	InChI=1S/C27H36N4O5/c1-6-9-25(32)29-20-11-12-23-21(14-20)26(33)30(4)16-24(35-5)18(2)15-31(19(3)17-36-23)27(34)22-10-7-8-13-28-22/h7-8,10-14,18-19,24H,6,9,15-17H2,1-5H3,(H,29,32)/t18-,19-,24-/m0/s1	C27H36N4O5		chebi:24995		lincs	LSM-10089;	;formula	C27H36N4O5
chebi:97042				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester		509.598	C27H35N5O5	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)[C@H](C)CO	WIMCLPXWPPGBKL-DFIYOIEZSA-N	InChI=1S/C27H35N5O5/c1-19-15-31(20(2)17-33)26(34)12-7-13-32-22(14-28-29-32)18-36-25(19)16-30(3)27(35)37-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,14,19-20,25,33H,7,12-13,15-18H2,1-3H3/t19-,20+,25-/m0/s1		chebi:24995		lincs	LSM-8421;	;formula	C27H35N5O5
chebi:109443				2-[2-(2-methylphenyl)-2-oxoethylidene]-4-thiazolidinone		WIBUPYDOTYSKFW-UHFFFAOYSA-N	C12H11NO2S	233.288	CC1=CC=CC=C1C(=O)C=C2NC(=O)CS2	InChI=1S/C12H11NO2S/c1-8-4-2-3-5-9(8)10(14)6-12-13-11(15)7-16-12/h2-6H,7H2,1H3,(H,13,15)				lincs	LSM-20841;	;formula	C12H11NO2S
chebi:83804				3-\{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl\}-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one		426.48390	PMXMIIMHBWHSKN-UHFFFAOYSA-N	C23H27FN4O3	InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3	3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one	Cc1nc2C(O)CCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12		chebi:35681		formula	C23H27FN4O3
chebi:110306				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		InChI=1S/C22H25FN2O6S/c1-32(28,29)25-14-6-7-19-16(8-14)17-9-15(30-20(12-26)22(17)31-19)10-21(27)24-11-13-4-2-3-5-18(13)23/h2-8,15,17,20,22,25-26H,9-12H2,1H3,(H,24,27)/t15-,17+,20+,22-/m0/s1	YAXGDUBZOVIXTE-QBLKZJFASA-N	464.509	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=C4F	C22H25FN2O6S		chebi:35358		lincs	LSM-21755;	;formula	C22H25FN2O6S
chebi:24138				galactaric acid derivative		galactaric acid derivatives	galactaric acids		chebi:63438		formula	
chebi:104336				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		GJWLNKOJEVXCCA-YRNRMSPPSA-N	C21H35N3O5S	441.587	InChI=1S/C21H35N3O5S/c1-7-10-24-12-15(2)20(28-5)13-23(4)21(25)18-11-17(22-30(6,26)27)8-9-19(18)29-14-16(24)3/h8-9,11,15-16,20,22H,7,10,12-14H2,1-6H3/t15-,16+,20-/m0/s1	CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C		chebi:24995		lincs	LSM-15701;	;formula	C21H35N3O5S
chebi:119139				2-[(2S,3S,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		448.510	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	C22H25FN2O5S	KEJHSICNFQEVJK-CEDBRAGKSA-N	InChI=1S/C22H25FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-12,15,18,20-21,25-26H,13-14H2,1H3,(H,24,27)/t15-,18-,20-,21+/m0/s1		chebi:35358		lincs	LSM-30588;	;formula	C22H25FN2O5S
chebi:79025				1H-indole-3-carboxylate ester		1H-indole-3-carboxylate esters	C9H6NO2R	160.14940	[*]OC(=O)c1c[nH]c2ccccc12		chebi:46939		formula	C9H6NO2R
chebi:748				12alpha-Hydroxyamoorstatin		532.581	CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](O)[C@@]2(C)[C@@H](C[C@H]3O[C@@]123)c1ccoc1	12alpha-Hydroxyamoorstatin	PUNWVWPDKCBXSA-RMOQNIQOSA-N	C28H36O10	InChI=1S/C28H36O10/c1-12(29)37-18-9-17(31)27-11-36-23(34)24(18,2)15(27)8-16(30)26(4)21(27)20(32)22(33)25(3)14(13-5-6-35-10-13)7-19-28(25,26)38-19/h5-6,10,14-19,21-23,30-31,33-34H,7-9,11H2,1-4H3/t14-,15-,16+,17-,18+,19+,21-,22-,23?,24+,25+,26+,27+,28+/m0/s1				cas	71590-47-1;	;kegg	C08767;	;knapsack	C00003715;	;formula	C28H36O10
chebi:108425				3-(2-chlorophenyl)sulfonylpropanoic acid [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] ester		IBLMEHPVYDRQPE-UHFFFAOYSA-N	465.737	C17H15Cl3N2O5S	CC1=NC(=C(C=C1Cl)Cl)NC(=O)COC(=O)CCS(=O)(=O)C2=CC=CC=C2Cl	InChI=1S/C17H15Cl3N2O5S/c1-10-12(19)8-13(20)17(21-10)22-15(23)9-27-16(24)6-7-28(25,26)14-5-3-2-4-11(14)18/h2-5,8H,6-7,9H2,1H3,(H,21,22,23)		chebi:35358		lincs	LSM-19801;	;formula	C17H15Cl3N2O5S
chebi:28980		chebi:51009	chebi:9297		cis-3-ethenylcyclohexa-3,5-diene-1,2-diol		C8H10O2	rel-(1R,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol	Styrene cis-glycol		chebi:51007		beilstein	6798280;	;kegg	C07084;	;formula	C8H10O2
chebi:97114				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide		InChI=1S/C25H37N5O4/c1-33-20-7-5-19(6-8-20)23-17-30(28-27-23)16-11-21-9-10-22(24(18-31)34-21)26-25(32)12-15-29-13-3-2-4-14-29/h5-8,17,21-22,24,31H,2-4,9-16,18H2,1H3,(H,26,32)/t21-,22-,24+/m0/s1	471.593	C25H37N5O4	COC1=CC=C(C=C1)C2=CN(N=N2)CC[C@@H]3CC[C@@H]([C@H](O3)CO)NC(=O)CCN4CCCCC4	CTEVGNUGMCZMIF-WPFOTENUSA-N				lincs	LSM-8493;	;formula	C25H37N5O4
chebi:53075				cyclopropenone		cyclopropenones		chebi:36132		
chebi:27493		chebi:24940	chebi:6096		juvenile hormone III		JH III	Juvenile hormone 3	Methyl 10,11-epoxy-3,7,11-trimethyl-trans,trans-2,6-dodecadienoate	266.37580	C16H26O3	methyl (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate	Methyl 10,11-epoxy-3,7,11-trimethyl-trans,trans-(10R)-2,6-dodecadienoate	(10R)-Juvenile hormone III	COC(=O)\\C=C(/C)CC\\C=C(/C)CC[C@H]1OC1(C)C	Methyl (2E,6E)-(10R)-10,11-epoxy-3,7,11-trimethyl-2,6-dodecadienoate	(+)-Juvenile hormone III	Methyl (R-(E,E))-9-(3,3-dimethyloxiranyl)-3,7-dimethyl-2,6-nonadienoate	Methyl R-(+)-10,11-epoxyfarnesate	InChI=1S/C16H26O3/c1-12(9-10-14-16(3,4)19-14)7-6-8-13(2)11-15(17)18-5/h7,11,14H,6,8-10H2,1-5H3/b12-7+,13-11+/t14-/m1/s1	juvenile hormone III	QVJMXSGZTCGLHZ-HONBPKQLSA-N		chebi:32955	chebi:4986	chebi:51702		pmid	22664054	23034815	24657668	23121109;	;pdbechem	JH3;	;kegg	C09694;	;formula	C16H26O3;	;lipid_maps_instance	LMPR0103010004;	;cas	22963-93-5;	;reaxys	4453965;	;knapsack	C00003157;	;metacyc	CPD-8838
chebi:110327				2-[(1R,3R,4aS,9aR)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		C22H26N2O6S	CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4	FIBNIYVZMCRVDE-SNDIGXPUSA-N	446.519	InChI=1S/C22H26N2O6S/c1-24(2)21(26)12-15-11-18-17-10-14(23-31(27,28)16-6-4-3-5-7-16)8-9-19(17)30-22(18)20(13-25)29-15/h3-10,15,18,20,22-23,25H,11-13H2,1-2H3/t15-,18+,20-,22-/m1/s1		chebi:35358		lincs	LSM-21776;	;formula	C22H26N2O6S
chebi:64171				(6S)-6-C-methyl-D-mannopyranose		6-C-methyl-D-mannose	PZODEECXPHBZCU-OLLRPPRZSA-N	(6S)-6-C-methyl-D-mannose	7-deoxy-L-glycero-D-manno-heptose	7-deoxy-L-glycero-D-manno-heptopyranose	194.18250	[H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](C)O	C7H14O6	InChI=1S/C7H14O6/c1-2(8)6-4(10)3(9)5(11)7(12)13-6/h2-12H,1H3/t2-,3-,4-,5-,6+,7?/m0/s1	6-C-methyl-D-mannopyranose	(5R)-5-[(1S)-1-hydroxyethyl]-D-lyxopyranose				pmid	20852065;	;formula	C7H14O6;	;reaxys	10256012
chebi:86651				H b G OH		CC=1C=CC(=C(C1)OC)OC(CO)C(C2=CC=C(C=C2)O)O	304.13107374	NQSILNOBWAKAKK-UHFFFAOYSA-N	C17H20O5	InChI=1S/C17H20O5/c1-11-3-8-14(15(9-11)21-2)22-16(10-18)17(20)12-4-6-13(19)7-5-12/h3-9,16-20H,10H2,1-2H3				formula	C17H20O5
chebi:73991				alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-)		1639.91330	JNHZJPLQKQTBFJ-WDJWUHPUSA-L	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-di-trans,octa-cis-undecaprenol	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-galactopyranose	InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(98,99)111-113(100,101)110-81-69(85-64(15)90)78(73(94)67(50-88)105-81)107-80-68(84-63(14)89)77(72(93)66(49-87)104-80)108-83-79(75(96)71(92)65(48-86)106-83)109-82-76(97)74(95)70(91)62(13)103-82/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-88,91-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,89)(H,85,90)(H,98,99)(H,100,101)/p-2/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68+,69+,70+,71-,72-,73-,74+,75-,76-,77+,78+,79+,80+,81+,82-,83-/m0/s1	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,polycis-undecaprenol(2-)	C83H136N2O26P2				pmid	20418877	15713070;	;formula	C83H136N2O26P2
chebi:35682				naphthol		hydroxynaphthalene	naphthalenol	C10H8O	naphthol				cas	1321-67-1;	;formula	C10H8O
chebi:72403				lysophosphatidylserine 14:1(1-)		LPS(14:1)	Lyso-PS(14:1)	466.4850	C20H37NO9P	lysophosphatidylserine(14:1)	LPS 14:1	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68497		formula	C20H37NO9P
chebi:102811				LSM-14157		NNLRSZHLKPFWRY-YFNKSVMNSA-N	CN1C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N(CC4(CCCCC4)CC1=O)C)C#N)OC	InChI=1S/C28H39N3O5/c1-30-18-24-23(34-3)11-10-21(36-24)12-15-35-26-20(17-29)8-7-9-22(26)27(33)31(2)19-28(16-25(30)32)13-5-4-6-14-28/h7-9,21,23-24H,4-6,10-16,18-19H2,1-3H3/t21-,23+,24-/m1/s1	C28H39N3O5	497.627		chebi:35618		lincs	LSM-14157;	;formula	C28H39N3O5
chebi:127808				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide		InChI=1S/C23H31N3O5S/c1-16-14-26(17(2)15-27)23(28)12-18-11-19(9-10-21(18)31-22(16)13-24-3)25-32(29,30)20-7-5-4-6-8-20/h4-11,16-17,22,24-25,27H,12-15H2,1-3H3/t16-,17-,22-/m0/s1	461.576	QTKSJTZHLLMPJE-HOIFWPIMSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CNC)[C@@H](C)CO	C23H31N3O5S		chebi:35358		lincs	LSM-39364;	;formula	C23H31N3O5S
chebi:57740				L-5-carboxylatomethylhydantoin(1-)		L-5-carboxylatomethylhydantoin anion	C5H5N2O4	[O-]C(=O)C[C@@H]1NC(=O)NC1=O	L-5-carboxylatomethylhydantoin	DQQLZADYSWBCOX-REOHCLBHSA-M	InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/p-1/t2-/m0/s1	[(4S)-2,5-dioxoimidazolidin-4-yl]acetate	157.10420		chebi:35757		formula	C5H5N2O4
chebi:61797				beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-D-Glcp-(1<->1')-Cer		C39H69N2O18R	beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-D-Glc-(1<->1')-Cer	AGM1	beta-D-galactosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactosyl-(1->4)-D-glucosylceramide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)NC(C)=O	beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-D-glucopyranosylceramide	N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-D-glucopyranosylceramide	869.00230		chebi:36508		pmid	7542630;	;formula	C39H69N2O18R
chebi:98230				LSM-9609		QNPXTRYBNJAKIP-OOIQZMFUSA-N	InChI=1S/C32H42N4O4/c1-21-17-36(22(2)19-37)32(39)30-29(25-13-8-9-14-26(25)35(30)5)24-12-7-6-11-23(24)20-40-28(21)18-34(4)31(38)27-15-10-16-33(27)3/h6-9,11-14,21-22,27-28,37H,10,15-20H2,1-5H3/t21-,22-,27-,28+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H]4CCCN4C)C5=CC=CC=C5N2C)[C@H](C)CO	C32H42N4O4	546.701				lincs	LSM-9609;	;formula	C32H42N4O4
chebi:108276				3-(4-chlorophenyl)-6-(1-pyrrolidinyl)-1,2,4,5-tetrazine		InChI=1S/C12H12ClN5/c13-10-5-3-9(4-6-10)11-14-16-12(17-15-11)18-7-1-2-8-18/h3-6H,1-2,7-8H2	261.711	C1CCN(C1)C2=NN=C(N=N2)C3=CC=C(C=C3)Cl	C12H12ClN5	DHASBLMRLCYQMW-UHFFFAOYSA-N		chebi:23665		lincs	LSM-19653;	;formula	C12H12ClN5
chebi:34712				Diisopropyl phthalate		250.291	CC(C)OC(=O)c1ccccc1C(=O)OC(C)C	InChI=1S/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(11)14(16)18-10(3)4/h5-10H,1-4H3	QWDBCIAVABMJPP-UHFFFAOYSA-N	Diisopropyl phthalate	C14H18O4		chebi:35484		cas	605-45-8;	;kegg	C14468;	;formula	C14H18O4
chebi:133565				umbelliferone sulfate		7-hydroxycoumarin sulfate	LJOOSFYJELZGMR-UHFFFAOYSA-N	7-Hydroxycoumarin sulfate ester	InChI=1S/C9H6O6S/c10-9-4-2-6-1-3-7(5-8(6)14-9)15-16(11,12)13/h1-5H,(H,11,12,13)	242.207	C9H6O6S	OS(OC=1C=C2OC(C=CC2=CC1)=O)(=O)=O	7-sulfooxycoumarin	2-oxo-2H-1-benzopyran-7-yl hydrogen sulfate		chebi:37919		cas	69526-88-1;	;reaxys	21797;	;formula	C9H6O6S;	;pmid	9800648
chebi:113051				6,8-dibromo-2-thiophen-2-ylquinoline		369.075	InChI=1S/C13H7Br2NS/c14-9-6-8-3-4-11(12-2-1-5-17-12)16-13(8)10(15)7-9/h1-7H	C1=CSC(=C1)C2=NC3=C(C=C(C=C3C=C2)Br)Br	C13H7Br2NS	PTYRKABTXKOOKE-UHFFFAOYSA-N				lincs	LSM-24461;	;formula	C13H7Br2NS
chebi:122826				N-[(1R,3S,4aS,9aR)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC(=CC=C6)F	C29H27FN2O7	HIMABYNGDRMZAM-PWGWJTMSSA-N	InChI=1S/C29H27FN2O7/c30-18-3-1-2-16(8-18)13-31-27(34)12-20-11-22-21-10-19(5-7-23(21)39-28(22)26(14-33)38-20)32-29(35)17-4-6-24-25(9-17)37-15-36-24/h1-10,20,22,26,28,33H,11-15H2,(H,31,34)(H,32,35)/t20-,22-,26+,28+/m0/s1	534.533				lincs	LSM-34269;	;formula	C29H27FN2O7
chebi:104000				1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)-5-tetrazolyl]methyl]-4-(4-methoxyphenyl)piperazine		RXFIUWUHIJWINV-UHFFFAOYSA-N	InChI=1S/C26H36N6O3/c1-7-26(2,3)32-25(27-28-29-32)24(19-8-13-22(34-5)23(18-19)35-6)31-16-14-30(15-17-31)20-9-11-21(33-4)12-10-20/h8-13,18,24H,7,14-17H2,1-6H3	C26H36N6O3	CCC(C)(C)N1C(=NN=N1)C(C2=CC(=C(C=C2)OC)OC)N3CCN(CC3)C4=CC=C(C=C4)OC	480.603				lincs	LSM-15354;	;formula	C26H36N6O3
chebi:105333				5-[2-(6-hydroxy-3-methyl-2-benzofuranyl)-2-oxoethyl]-2-furancarboxylic acid ethyl ester		CCOC(=O)C1=CC=C(O1)CC(=O)C2=C(C3=C(O2)C=C(C=C3)O)C	C18H16O6	InChI=1S/C18H16O6/c1-3-22-18(21)15-7-5-12(23-15)9-14(20)17-10(2)13-6-4-11(19)8-16(13)24-17/h4-8,19H,3,9H2,1-2H3	QLROMLCJNZEAIL-UHFFFAOYSA-N	328.317				lincs	LSM-16696;	;formula	C18H16O6
chebi:29608		chebi:74940		isoformononetin		4'-Hydroxy-7-methoxyisoflavone	7-O-methyldaidzein	InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3	COc1ccc2c(c1)occ(-c1ccc(O)cc1)c2=O	LNIQZRIHAMVRJA-UHFFFAOYSA-N	268.26410	C16H12O4	3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one		chebi:38756	chebi:38755		pdbechem	HMO;	;kegg	C12125;	;hmdb	HMDB33994;	;knapsack	C00009382;	;formula	C16H12O4;	;lipid_maps_instance	LMPK12050039;	;cas	486-63-5;	;drugbank	DB04202;	;pmid	11129614	23395215	17707445	19598169	11006341	15896369	20395887;	;metacyc	CPD-3343;	;reaxys	251318
chebi:130153				(6R,7S,8S)-N-(4-fluorophenyl)-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		UMFBOOTUKJSJFJ-ARNLJNQMSA-N	InChI=1S/C26H23F2N3O3/c27-19-8-10-21(11-9-19)29-26(34)30-13-22-25(23(15-32)31(22)24(33)14-30)17-6-4-16(5-7-17)18-2-1-3-20(28)12-18/h1-12,22-23,25,32H,13-15H2,(H,29,34)/t22-,23+,25-/m0/s1	C26H23F2N3O3	463.477	C1[C@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F				lincs	LSM-41703;	;formula	C26H23F2N3O3
chebi:29724				dTDP-4-oxo-2,6-dideoxy-L-mannose		C16H24N2O14P2	530.315	InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9-,10-,11+,12+,13+/m0/s1	dTDP-4-oxo-2,6-dideoxy-L-mannose	C[C@@H]1O[C@@H](C[C@H](O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	AONILRCSLAIOQE-DVWMECQTSA-N				kegg	C11927;	;formula	C16H24N2O14P2
chebi:68167				(-)-(7R,8R,8'R)-4,4'-dihydroxy-3,3',5'-trimethoxy-7,9'-epoxylignan		DHWYNFQVHPLJKU-PYDTXJQDSA-N	4-{[(3R,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-methyloxolan-3-yl]methyl}-2,6-dimethoxyphenol	COc1cc(ccc1O)[C@@H]1OC[C@H](Cc2cc(OC)c(O)c(OC)c2)[C@H]1C	374.42750	C21H26O6	InChI=1S/C21H26O6/c1-12-15(7-13-8-18(25-3)20(23)19(9-13)26-4)11-27-21(12)14-5-6-16(22)17(10-14)24-2/h5-6,8-10,12,15,21-23H,7,11H2,1-4H3/t12-,15+,21-/m1/s1		chebi:51681		pmid	21627109;	;formula	C21H26O6;	;reaxys	21646978
chebi:66709				methyl 3,4-dihydroxy-5-(3'-methyl-2'-butenyl)benzoate		ZVMALUVLYJRPEZ-UHFFFAOYSA-N	C13H16O4	InChI=1S/C13H16O4/c1-8(2)4-5-9-6-10(13(16)17-3)7-11(14)12(9)15/h4,6-7,14-15H,5H2,1-3H3	236.26370	methyl 3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)benzoate	COC(=O)c1cc(O)c(O)c(CC=C(C)C)c1		chebi:36054	chebi:25248		pmid	18712933;	;formula	C13H16O4;	;reaxys	19220845
chebi:46337				(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-\{[(S)-(4-fluorophenyl)(1H-tetrazol-5-yl)methyl]amino\}-1,3-thiazol-4(5H)-one		InChI=1S/C18H15FN6O2S/c1-2-12-7-8-13(27-12)9-14-17(26)21-18(28-14)20-15(16-22-24-25-23-16)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,20,21,26)(H,22,23,24,25)/b14-9-/t15-/m0/s1	BKZOQCGDCHOGOQ-MZLJFPOFSA-N	398.41534	(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-{[(S)-(4-fluorophenyl)(1H-tetrazol-5-yl)methyl]amino}-1,3-thiazol-4(5H)-one	C18H15FN6O2S	(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)-ONE	[H]N(C1=NC(=O)\\C(S1)=C(/[H])c1oc(c([H])c1[H])C([H])([H])C([H])([H])[H])[C@]([H])(c1nnnn1[H])c1c([H])c([H])c(F)c([H])c1[H]				pdbechem	VXR;	;formula	C18H15FN6O2S
chebi:70367				Maoesin E, (rel)-		YLAQTEHVFWEICH-MQAPUGLSSA-N	InChI=1S/C24H34O7/c1-12-15-6-7-16-23(5)17(27)8-9-22(4,11-30-13(2)25)19(23)18(31-14(3)26)21(29)24(16,10-15)20(12)28/h15-20,27-28H,1,6-11H2,2-5H3/t15-,16+,17+,18+,19-,20-,22+,23-,24+/m1/s1	rel-6beta,19-diacetoxy-1alpha,15beta-dihydroxy-ent-kaur-16-en-7-one	C24H34O7	[H][C@@]12CC[C@@]3([H])[C@]4(C)[C@@H](O)CC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](OC(C)=O)C(=O)[C@]3(C1)[C@H](O)C2=C	434.52260				pmid	20949916;	;formula	C24H34O7
chebi:120975				3-thiophen-2-ylimidazo[1,5-a]pyridine		C1=CC2=CN=C(N2C=C1)C3=CC=CS3	InChI=1S/C11H8N2S/c1-2-6-13-9(4-1)8-12-11(13)10-5-3-7-14-10/h1-8H	GIEMOICNGNRDKF-UHFFFAOYSA-N	C11H8N2S	200.261				lincs	LSM-32418;	;formula	C11H8N2S
chebi:5299				Geniposide		C17H24O10	Geniposide	InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17+/m1/s1	388.367	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1CC=C2CO	IBFYXTRXDNAPMM-BVTMAQQCSA-N				cas	24512-63-8;	;kegg	C09781;	;knapsack	C00000320;	;formula	C17H24O10
chebi:104486				4-fluoro-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-10-9-19(27-23(29)17-5-7-18(25)8-6-17)11-20(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16+,22-/m1/s1	NMVKSNPKIBDAFP-ZMPRRUGASA-N	C24H30FN3O4	443.512	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-15850;	;formula	C24H30FN3O4
chebi:91923				2-[[1-[(3-chlorophenyl)methyl]-3-indolyl]sulfinyl]-N-(5-methyl-3-isoxazolyl)acetamide		CC1=CC(=NO1)NC(=O)CS(=O)C2=CN(C3=CC=CC=C32)CC4=CC(=CC=C4)Cl	InChI=1S/C21H18ClN3O3S/c1-14-9-20(24-28-14)23-21(26)13-29(27)19-12-25(18-8-3-2-7-17(18)19)11-15-5-4-6-16(22)10-15/h2-10,12H,11,13H2,1H3,(H,23,24,26)	427.906	C21H18ClN3O3S	FOCOFLINVBNUNP-UHFFFAOYSA-N				lincs	LSM-1862;	;formula	C21H18ClN3O3S
chebi:95850				N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide		InChI=1S/C20H29N3O6S/c1-14-11-23(15(2)13-24)20(25)17-9-16(7-6-8-28-4)10-21-19(17)29-18(14)12-22(3)30(5,26)27/h9-10,14-15,18,24H,8,11-13H2,1-5H3/t14-,15-,18+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	439.528	C20H29N3O6S	ZLBUSWVWPMDVDO-RKVPGOIHSA-N		chebi:35618		lincs	LSM-7229;	;formula	C20H29N3O6S
chebi:71210				beta-D-GlcpA-(1->3)-beta-D-Galp		356.28000	OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1O	C12H20O12	GlcAbeta1-3Galbeta	GGFHJVYVXSKMOX-HNGKQJQCSA-N	3-O-beta-D-glucopyranuronosyl-beta-D-galactopyranose	beta-D-GlcA-(1->3)-beta-D-Gal	3-O-(beta-D-glucopyranosyluronic acid)-beta-D-galactopyranose	beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranose	InChI=1S/C12H20O12/c13-1-2-3(14)8(7(18)11(21)22-2)23-12-6(17)4(15)5(16)9(24-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)/t2-,3+,4+,5+,6-,7-,8+,9+,11-,12-/m1/s1	GlcAb1-3Galb		chebi:33886		cas	130853-36-0;	;pmid	19443021	25568069;	;formula	C12H20O12
chebi:116558				2,6-bis(2-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone		C1=CC=C(C(=C1)N2C(=O)C3=CC4=C(C=C3C2=O)C(=O)N(C4=O)C5=CC=CC=C5O)O	WYKSZSGFWPSFIS-UHFFFAOYSA-N	InChI=1S/C22H12N2O6/c25-17-7-3-1-5-15(17)23-19(27)11-9-13-14(10-12(11)20(23)28)22(30)24(21(13)29)16-6-2-4-8-18(16)26/h1-10,25-26H	400.341	C22H12N2O6				lincs	LSM-28013;	;formula	C22H12N2O6
chebi:34005				(9R,13R)-12-oxophytodienoic acid		C18H28O3	292.41310	CC\\C=C/C[C@@H]1[C@H](CCCCCCCC(O)=O)C=CC1=O	InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m1/s1	PMTMAFAPLCGXGK-GTOOTHNYSA-N	8-{(1R,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoic acid		chebi:27208	chebi:25754	chebi:35744		formula	C18H28O3
chebi:114757				4-[[(4-bromo-2-ethyl-3-pyrazolyl)-oxomethyl]amino]benzoic acid propan-2-yl ester		C16H18BrN3O3	PQCYGOOWNHMIIA-UHFFFAOYSA-N	380.237	CCN1C(=C(C=N1)Br)C(=O)NC2=CC=C(C=C2)C(=O)OC(C)C	InChI=1S/C16H18BrN3O3/c1-4-20-14(13(17)9-18-20)15(21)19-12-7-5-11(6-8-12)16(22)23-10(2)3/h5-10H,4H2,1-3H3,(H,19,21)				lincs	LSM-26219;	;formula	C16H18BrN3O3
chebi:88545				DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)		Diacylglycerol	(2S)-1-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate	Diglyceride	DAG(18:1w7/22:5w3)	669.030	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	DAG(40:6)	DG(18:1w7/22:5w3)	Diacylglycerol(18:1w7/22:5w3)	Diacylglycerol(18:1/22:5)	DAG(18:1n7/22:5n3)	DG(18:1/22:5)	Diacylglycerol(40:6)	1-Vaccenoyl-2-docosapentaenoyl-sn-glycerol	ZEMYNAGHMFXKOF-VTNHKWKHSA-N	Diacylglycerol(18:1n7/22:5n3)	C43H72O5	InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,26,28,41,44H,3-4,6,8-10,12,15,18,20,23-25,27,29-40H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,22-21-,28-26-/t41-/m0/s1	DG(40:6)	DG(18:1n7/22:5n3)	DAG(18:1/22:5)		chebi:18035		hmdb	HMDB07207;	;pmid	20671299;	;formula	C43H72O5
chebi:118907				2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[(1-methyl-4-imidazolyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide		C24H26N4O5S	CN1C=C(N=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	InChI=1S/C24H26N4O5S/c1-28-14-24(25-16-28)34(31,32)27-21-12-11-20(33-22(21)15-29)13-23(30)26-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-12,14,16,20-22,27,29H,13,15H2,1H3,(H,26,30)/t20-,21-,22-/m0/s1	RYZOUXVVIYMMJY-FKBYEOEOSA-N	482.554				lincs	LSM-30356;	;formula	C24H26N4O5S
chebi:61032				5,6,7,8-tetrahydropterin-6-carboxylate		6-carboxylato-5,6,7,8-tetrahydropterin(1-)	210.17010	InChI=1S/C7H9N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h2,10H,1H2,(H,14,15)(H4,8,9,11,12,13)/p-1	C7H8N5O3	6-carboxy-5,6,7,8-tetrahydropterin	5,6,7,8-tetrahydropterin-6-carboxylate anion	6-carboxylato-5,6,7,8-tetrahydropterin anion	Nc1nc2NCC(Nc2c(=O)[nH]1)C([O-])=O	2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carboxylate	QSIYONWVWDSRRO-UHFFFAOYSA-M	5,6,7,8-tetrahydropterin-6-carboxylate(1-)	6-carboxylato-5,6,7,8-tetrahydropterin		chebi:35757		pmid	19231875;	;formula	C7H8N5O3;	;reaxys	8339710
chebi:60190				homogalacturonan		C17H22O15	466.34760				formula	C17H22O15
chebi:95463				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		C27H33F3N2O5	HZAABOSBDYXUMN-OXCBMLQPSA-N	InChI=1S/C27H33F3N2O5/c28-27(29,30)12-13-32-16-20(33)17-35-18-25-24(32)11-10-23(37-25)14-26(34)31-15-19-6-8-22(9-7-19)36-21-4-2-1-3-5-21/h1-9,20,23-25,33H,10-18H2,(H,31,34)/t20-,23-,24+,25-/m0/s1	522.558	C1C[C@@H]2[C@H](COC[C@H](CN2CCC(F)(F)F)O)O[C@@H]1CC(=O)NCC3=CC=C(C=C3)OC4=CC=CC=C4		chebi:35618		lincs	LSM-6842;	;formula	C27H33F3N2O5
chebi:31383				Ceftiofur sodium		InChI=1S/C19H17N5O7S3.Na/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);/q;+1/p-1/b23-11-;/t12-,16-;/m1./s1	RFLHUYUQCKHUKS-JUODUXDSSA-M	[Na+].CO\\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSC(=O)c3ccco3)=C(N2C1=O)C([O-])=O)c1csc(N)n1	545.548	C19H16N5O7S3.Na	Ceftiofur sodium				cas	104010-37-9;	;kegg	D01682	C13143;	;formula	C19H16N5O7S3.Na
chebi:95213				(1S)-3-[2-[(3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol		MECHNRXZTMCUDQ-AUNAYUHPSA-N	InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/t20-,22+,25-,26?,27-,28+/m0/s1	396.649	C28H44O	C[C@H](C=C[C@H](C)C(C)C)C1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](CCC3=C)O)C				lincs	LSM-6508;	;formula	C28H44O
chebi:9141				silver(0)		[Ag]	107.86820	silver(0)	Ag	Ag(0)	Agn	silver	InChI=1S/Ag	Argentum	BQCADISMDOOEFD-UHFFFAOYSA-N	Silver	silver metal				cas	7440-22-4;	;pdbechem	AG;	;kegg	C06710;	;formula	Ag
chebi:101037				N-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		484.589	C26H36N4O5	InChI=1S/C26H36N4O5/c1-16-12-30(13-19-6-7-19)17(2)15-34-23-9-8-20(27-25(31)22-10-18(3)35-28-22)11-21(23)26(32)29(4)14-24(16)33-5/h8-11,16-17,19,24H,6-7,12-15H2,1-5H3,(H,27,31)/t16-,17-,24+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4CC4	VFFXTZRIOLHXNX-WOGXIUBCSA-N		chebi:24995		lincs	LSM-12410;	;formula	C26H36N4O5
chebi:27898		chebi:23427	chebi:3972		cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside)		OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	C32H39O20	743.64006	RAHCBDLMLRVOBZ-KMLVFDMGSA-O	Cyanidin 3-O-(6''-glucosyl-2''-xylosylgalactoside)	InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)30(50-19)47-9-20-23(41)25(43)29(52-31-26(44)21(39)16(38)8-46-31)32(51-20)49-18-6-12-14(36)4-11(34)5-17(12)48-28(18)10-1-2-13(35)15(37)3-10/h1-6,16,19-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/p+1/t16-,19-,20-,21+,22-,23+,24+,25+,26-,27-,29-,30-,31+,32-/m1/s1	2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-glucopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)]-beta-D-galactopyranoside				cas	60029-67-6;	;kegg	C08612;	;formula	C32H39O20
chebi:117607				(3S,9S,10S)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C25H43N3O4	InChI=1S/C25H43N3O4/c1-18-15-28(19(2)17-29)25(30)22-14-21(27(6)7)11-12-23(22)32-20(3)10-8-9-13-31-24(18)16-26(4)5/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19-,20-,24+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C	PQNWFIFCFFWMJI-AZXNSQLWSA-N	449.628		chebi:24995		lincs	LSM-29056;	;formula	C25H43N3O4
chebi:40634				(1R)-1-\{4-[(9aS)-octahydro-2H-pyrido[1,2-a]pyrazin-2-yl]phenyl\}-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol		ZGHFWBDHZZKWSI-LITSAYRRSA-N	[H]Oc1c([H])c([H])c2c(c1[H])C([H])([H])C([H])([H])N(c1c([H])c([H])c([H])c([H])c1[H])[C@]2([H])c1c([H])c([H])c(c([H])c1[H])N1C([H])([H])C([H])([H])[N@@]2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C1([H])[H]	(1R)-1-{4-[(9aS)-octahydro-2H-pyrido[1,2-a]pyrazin-2-yl]phenyl}-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol	InChI=1S/C29H33N3O/c33-27-13-14-28-23(20-27)15-17-32(25-6-2-1-3-7-25)29(28)22-9-11-24(12-10-22)31-19-18-30-16-5-4-8-26(30)21-31/h1-3,6-7,9-14,20,26,29,33H,4-5,8,15-19,21H2/t26-,29+/m0/s1	(1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZIN-2-YL]PHENYL}-2-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL	439.59194	C29H33N3O				pdbechem	AEJ;	;formula	C29H33N3O
chebi:120369				3,5-dichloro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]ethyl]benzamide		C23H27Cl2N3O5	496.384	InChI=1S/C23H27Cl2N3O5/c1-32-18-4-2-17(3-5-18)27-23(31)28-20-7-6-19(33-21(20)13-29)8-9-26-22(30)14-10-15(24)12-16(25)11-14/h2-5,10-12,19-21,29H,6-9,13H2,1H3,(H,26,30)(H2,27,28,31)/t19-,20+,21-/m0/s1	COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCNC(=O)C3=CC(=CC(=C3)Cl)Cl	YKQIDJUJSSSEIT-HBMCJLEFSA-N				lincs	LSM-31812;	;formula	C23H27Cl2N3O5
chebi:58733				4-methylene-L-glutamate(1-)		InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1	[NH3+][C@@H](CC(=C)C([O-])=O)C([O-])=O	C6H8NO4	158.13200	RCCMXKJGURLWPB-BYPYZUCNSA-M	(2S)-2-azaniumyl-4-methylenepentanedioate		chebi:33558		formula	C6H8NO4
chebi:31239				Arotinolol hydrochloride		Arotinolol hydrochloride	C15H21N3O2S3.HCl				cas	68377-91-3;	;kegg	D01830;	;formula	C15H21N3O2S3.HCl
chebi:2680				Amphibine A		CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)[C@@H](Oc2ccc(cc2)\\C=C/NC1=O)C(C)C	Amphibine A	573.727	ZNUMAFXIQXNMMH-UZFRKIFNSA-N	InChI=1S/C33H43N5O4/c1-7-21(4)28-32(40)34-17-16-22-12-14-24(15-13-22)42-30(20(2)3)29(33(41)36-28)37-31(39)27(38(5)6)18-23-19-35-26-11-9-8-10-25(23)26/h8-17,19-21,27-30,35H,7,18H2,1-6H3,(H,34,40)(H,36,41)(H,37,39)/b17-16-/t21-,27-,28-,29-,30-/m0/s1	C33H43N5O4		chebi:23449		cas	36535-97-4;	;kegg	C09997;	;knapsack	C00001992;	;formula	C33H43N5O4
chebi:111168				acetic acid [(1R,4bR,5R,8R,10S,10aS,12aS)-1-(3-furanyl)-8,10-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f][2]benzopyran-5-yl] ester		486.598	UWNQSONNONTGTF-ZDFRXJMOSA-N	CC(=O)O[C@@H]1CC2[C@]([C@H](C[C@H](C2(C)C)O)O)(C3[C@@]1(C4=CC(=O)O[C@H]([C@]4(CC3)C)C5=COC=C5)C)C	C28H38O7	InChI=1S/C28H38O7/c1-15(29)34-22-11-18-25(2,3)20(30)13-21(31)27(18,5)17-7-9-26(4)19(28(17,22)6)12-23(32)35-24(26)16-8-10-33-14-16/h8,10,12,14,17-18,20-22,24,30-31H,7,9,11,13H2,1-6H3/t17?,18?,20-,21+,22-,24+,26+,27-,28-/m1/s1				lincs	LSM-22616;	;formula	C28H38O7
chebi:71848				phosphatidylethanolamine O-36:2 zwitterion		730.0502	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	PE(O-36:2)	C41H80NO7P	PE O-36:2	phosphatidylethanolamine(O-36:2)		chebi:68488		formula	C41H80NO7P
chebi:116005				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C19H31N3O5S	413.533	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@H]([C@@H](CN(C2=O)C)OC)C)C	InChI=1S/C19H31N3O5S/c1-6-28(24,25)21-15-7-8-17-16(9-15)19(23)22(4)11-18(26-5)13(2)10-20-14(3)12-27-17/h7-9,13-14,18,20-21H,6,10-12H2,1-5H3/t13-,14+,18-/m1/s1	IWUYHSCDOFQSQQ-QWQRMKEZSA-N		chebi:24995		lincs	LSM-27461;	;formula	C19H31N3O5S
chebi:6704				mebendazole		Mebendazole	Vermox	MBDZ	(5-benzoyl-1H-benzimidazol-2-yl)-carbamic acid methyl ester	InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)	COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1ccccc1	C16H13N3O3	OPXLLQIJSORQAM-UHFFFAOYSA-N	295.29284	methyl (5-benzoyl-1H-benzimidazol-2-yl)carbamate		chebi:23003	chebi:76224		wikipedia	Mebendazole;	;beilstein	759809;	;lincs	LSM-3749;	;kegg	D00368;	;formula	C16H13N3O3;	;cas	31431-39-7;	;drugbank	DB00643;	;pmid	6126101;	;reaxys	759809
chebi:79712				17beta-Pyrazol-3-ylandrost-5-en-3beta-ol		340.50230	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2c1cc[nH]n1	XUSSDKMAUSOQSK-SPHVDITISA-N	C22H32N2O	InChI=1S/C22H32N2O/c1-21-10-7-15(25)13-14(21)3-4-16-17-5-6-19(20-9-12-23-24-20)22(17,2)11-8-18(16)21/h3,9,12,15-19,25H,4-8,10-11,13H2,1-2H3,(H,23,24)/t15-,16-,17-,18-,19+,21-,22-/m0/s1				kegg	C15197;	;formula	C22H32N2O
chebi:16220		chebi:3857	chebi:23370	chebi:14015		coniferin		InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1	SFLMUHDGSQZDOW-FAOXUISGSA-N	Coniferin	Coniferyl alcohol beta-D-glucoside	4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenyl beta-D-glucopyranoside	COc1cc(\\C=C\\CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	(E)-coniferin	342.34110	C16H22O8		chebi:35618	chebi:20346		wikipedia	Coniferin;	;cas	531-29-3;	;kegg	C00761;	;hmdb	HMDB13682;	;formula	C16H22O8;	;metacyc	CPD-1777;	;pmid	24490565	22689568;	;knapsack	C00002727;	;reaxys	1296933
chebi:100425				LSM-11800		InChI=1S/C35H42N4O4/c1-23-19-39(24(2)21-40)34(41)33-32(29-17-11-12-18-30(29)38(33)5)28-16-10-9-15-27(28)22-43-31(23)20-37(4)35(42)36-25(3)26-13-7-6-8-14-26/h6-18,23-25,31,40H,19-22H2,1-5H3,(H,36,42)/t23-,24-,25-,31+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@H](C)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	C35H42N4O4	WVFRUYXRTWIHMU-BHUVWSLTSA-N	582.734		chebi:46867		lincs	LSM-11800;	;formula	C35H42N4O4
chebi:81444				Istamycin B3		C18H36N6O5	CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@H](N)C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC=N)O1	InChI=1S/C18H36N6O5/c1-22-7-10-4-5-11(20)18(28-10)29-17-12(21)6-13(27-3)15(16(17)26)24(2)14(25)8-23-9-19/h9-13,15-18,22,26H,4-8,20-21H2,1-3H3,(H2,19,23)/t10-,11+,12+,13-,15+,16+,17+,18+/m0/s1	416.51560	FBYTVIISAJWXNX-WLWVOYFZSA-N				kegg	C17993;	;formula	C18H36N6O5
chebi:24677				hydroxybenzophenone				chebi:22726		formula	
chebi:83024				glucosyl-6beta-hydroxytestosterone		(6beta)-17beta-hydroxy-3-oxoandrost-4-en-6-yl alpha-D-glucopyranoside	466.56440	CZISKGRAMZYTOO-LXDCVNORSA-N	C25H38O8	C[C@]12CC[C@H]3[C@@H](C[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O	InChI=1S/C25H38O8/c1-24-7-5-12(27)9-16(24)17(32-23-22(31)21(30)20(29)18(11-26)33-23)10-13-14-3-4-19(28)25(14,2)8-6-15(13)24/h9,13-15,17-23,26,28-31H,3-8,10-11H2,1-2H3/t13-,14-,15-,17+,18+,19-,20+,21-,22+,23-,24+,25-/m0/s1		chebi:22390	chebi:47909		formula	C25H38O8
chebi:117617				N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		C29H42FN3O6S	KDWFAOIYLGHTDK-SITKICAQSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C	InChI=1S/C29H42FN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21-,22+,28-/m1/s1	579.726		chebi:24995		lincs	LSM-29066;	;formula	C29H42FN3O6S
chebi:104208				N-(5-chloro-2-methoxyphenyl)-2-[4-(3-phenylprop-2-enyl)-1-piperazinyl]propanamide		413.941	C23H28ClN3O2	CC(C(=O)NC1=C(C=CC(=C1)Cl)OC)N2CCN(CC2)CC=CC3=CC=CC=C3	AVASCBHTYQRLBW-UHFFFAOYSA-N	InChI=1S/C23H28ClN3O2/c1-18(23(28)25-21-17-20(24)10-11-22(21)29-2)27-15-13-26(14-16-27)12-6-9-19-7-4-3-5-8-19/h3-11,17-18H,12-16H2,1-2H3,(H,25,28)		chebi:22475		lincs	LSM-15572;	;formula	C23H28ClN3O2
chebi:103838				1-(3-methoxyphenyl)-2-[(1-methyl-2-imidazolyl)thio]ethanone		C13H14N2O2S	InChI=1S/C13H14N2O2S/c1-15-7-6-14-13(15)18-9-12(16)10-4-3-5-11(8-10)17-2/h3-8H,9H2,1-2H3	SYLWZFNIQJFWKS-UHFFFAOYSA-N	262.329	CN1C=CN=C1SCC(=O)C2=CC(=CC=C2)OC		chebi:76224		lincs	LSM-15188;	;formula	C13H14N2O2S
chebi:91284				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc		FGWVOUGZAZZVHT-UMTAKOTLSA-N	InChI=1S/C62H105NO51/c1-12(72)63-23-33(82)46(20(9-71)98-53(23)95)108-58-45(94)48(110-61-52(40(89)30(79)18(7-69)104-61)114-62-51(39(88)29(78)19(8-70)105-62)113-57-43(92)36(85)26(75)15(4-66)101-57)32(81)22(107-58)10-96-54-44(93)47(109-60-50(38(87)28(77)17(6-68)103-60)112-56-42(91)35(84)25(74)14(3-65)100-56)31(80)21(106-54)11-97-59-49(37(86)27(76)16(5-67)102-59)111-55-41(90)34(83)24(73)13(2-64)99-55/h13-62,64-71,73-95H,2-11H2,1H3,(H,63,72)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46-,47+,48+,49+,50+,51+,52+,53-,54+,55-,56-,57-,58+,59+,60-,61-,62-/m1/s1	alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc	1680.476	alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosamine	[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O)NC(=O)C)O	C62H105NO51	Mana1-2Mana1-6(Mana1-2Mana1-3)Mana1-6(Mana1-2Mana1-2Mana1-3)Manb1-4GlcNAcb	GlcNAc (Man)9				pmid	23591838;	;formula	C62H105NO51;	;reaxys	15647844
chebi:85842				triacylglycerol 56:4		C59H106O6	911.4693	TAG(56:4)	[*]C(=O)OCC(COC([*])=O)OC([*])=O	TG(56:4)		chebi:17855		formula	C59H106O6
chebi:124677				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C23H36N4O5/c1-16-14-27(17(2)15-28)23(30)19-12-18(4-5-20(19)32-21(16)13-24-3)25-22(29)6-7-26-8-10-31-11-9-26/h4-5,12,16-17,21,24,28H,6-11,13-15H2,1-3H3,(H,25,29)/t16-,17-,21+/m1/s1	448.557	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CNC)[C@H](C)CO	C23H36N4O5	SRNCQLLCPQDCIA-LZJOCLMNSA-N				lincs	LSM-36119;	;formula	C23H36N4O5
chebi:8871				risperidone		C23H27FN4O2	risperidonum	Risperdal	risperidona	Risperin	Sequinan	RAPZEAPATHNIPO-UHFFFAOYSA-N	risperidone	InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3	Rispolin	410.48450	3-{2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one	Rispolept	Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12				wikipedia	Risperidone;	;cas	106266-06-2;	;lincs	LSM-3193;	;kegg	D00426;	;hmdb	HMDB05020;	;formula	C23H27FN4O2;	;drugbank	DB00734;	;beilstein	4891881;	;patent	US4804663	EP196132;	;pmid	23327578	19412457	20825390	18722468	17054229	15096074	14728058	11476125	18545060	14687852	11229618;	;reaxys	4891881
chebi:117575				2-[(1R,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		InChI=1S/C27H26F2N2O6S/c28-17-4-7-21(8-5-17)38(34,35)31-19-6-9-24-22(11-19)23-12-20(36-25(15-32)27(23)37-24)13-26(33)30-14-16-2-1-3-18(29)10-16/h1-11,20,23,25,27,31-32H,12-15H2,(H,30,33)/t20-,23+,25+,27-/m0/s1	C27H26F2N2O6S	C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC(=CC=C5)F	544.569	IOAZXSSJEHBWSP-NOGZMFEUSA-N		chebi:35358		lincs	LSM-29024;	;formula	C27H26F2N2O6S
chebi:100859				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CN=CC=C4	DILHJWACXDWAEF-XFAGBWLFSA-N	InChI=1S/C27H34N4O5/c1-17-14-31(26(33)20-6-5-11-28-13-20)18(2)16-36-23-10-9-21(29-25(32)19-7-8-19)12-22(23)27(34)30(3)15-24(17)35-4/h5-6,9-13,17-19,24H,7-8,14-16H2,1-4H3,(H,29,32)/t17-,18-,24-/m0/s1	C27H34N4O5	494.584		chebi:24995		lincs	LSM-12233;	;formula	C27H34N4O5
chebi:36657				formic anhydride		VGGRCVDNFAQIKO-UHFFFAOYSA-N	74.03548	formic acid anhydride	[H]C(=O)OC([H])=O	C2H2O3	InChI=1S/C2H2O3/c3-1-5-2-4/h1-2H	formic anhydride				cas	1558-67-4;	;beilstein	1901016;	;gmelin	1041427;	;formula	C2H2O3
chebi:130882				(5R)-5-(2-methylpropyl)-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		266.340	CC(C)C[C@@H]1COCN2C(=CN=N2)CCCC(=O)N1	C13H22N4O2	InChI=1S/C13H22N4O2/c1-10(2)6-11-8-19-9-17-12(7-14-16-17)4-3-5-13(18)15-11/h7,10-11H,3-6,8-9H2,1-2H3,(H,15,18)/t11-/m1/s1	QEGSKZAROLKRIM-LLVKDONJSA-N				lincs	LSM-42431;	;formula	C13H22N4O2
chebi:110801				N-[(4S,7R,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide		InChI=1S/C30H34F3N3O5S/c1-19-15-36(16-21-12-23(32)8-10-27(21)33)20(2)18-41-28-11-9-24(14-26(28)30(37)35(3)17-29(19)40-4)34-42(38,39)25-7-5-6-22(31)13-25/h5-14,19-20,29,34H,15-18H2,1-4H3/t19-,20+,29-/m1/s1	DXCXCRUBZQZACJ-WAPJKPAKSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4=C(C=CC(=C4)F)F	605.670	C30H34F3N3O5S		chebi:24995		lincs	LSM-22245;	;formula	C30H34F3N3O5S
chebi:87466				5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate		463.44200	InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29)/p-2	CC(=O)Nc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O	RSNSKUBBVCGSND-UHFFFAOYSA-L	5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate	C18H13N3O8S2		chebi:33554		reaxys	4169629;	;formula	C18H13N3O8S2
chebi:129404				(6S,7R,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C21H22BrN3O4	MDIYKUMEFYKWKI-QWFCFKBJSA-N	460.321	COC1=CC=C(C=C1)NC(=O)N2C[C@@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br	InChI=1S/C21H22BrN3O4/c1-29-16-8-6-15(7-9-16)23-21(28)24-10-17-20(13-2-4-14(22)5-3-13)18(12-26)25(17)19(27)11-24/h2-9,17-18,20,26H,10-12H2,1H3,(H,23,28)/t17-,18-,20-/m1/s1				lincs	LSM-40955;	;formula	C21H22BrN3O4
chebi:118095				N-[(2S,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(2-pyridinyl)acetamide		C17H27N3O5S	ATYYOVKYGVPSBZ-OWCLPIDISA-N	385.480	CCS(=O)(=O)NCC[C@H]1CC[C@@H]([C@H](O1)CO)NC(=O)CC2=CC=CC=N2	InChI=1S/C17H27N3O5S/c1-2-26(23,24)19-10-8-14-6-7-15(16(12-21)25-14)20-17(22)11-13-5-3-4-9-18-13/h3-5,9,14-16,19,21H,2,6-8,10-12H2,1H3,(H,20,22)/t14-,15+,16-/m1/s1				lincs	LSM-29544;	;formula	C17H27N3O5S
chebi:83054				1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol		MXAFDFDAIFZFET-CZDOQZASSA-N	(2R)-2-hydroxy-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl octadecanoate	600.67630	InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20-,22-,23-,24+,25-,26-,27-/m1/s1	1-stearoylglycerophosphoinositol	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	C27H53O12P		chebi:64930		formula	C27H53O12P
chebi:102448				(2R,3R,3aS,9bS)-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-methyl-6-oxo-N-(2-pyridinylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C25H25FN4O3/c1-29-22-19(20(14-31)23(29)24(32)28-12-17-7-2-3-10-27-17)13-30-21(22)9-8-18(25(30)33)15-5-4-6-16(26)11-15/h2-11,19-20,22-23,31H,12-14H2,1H3,(H,28,32)/t19-,20-,22+,23-/m1/s1	QUSVXALKSRSRLD-YXPKMTABSA-N	448.490	CN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC(=CC=C4)F)[C@H]([C@@H]1C(=O)NCC5=CC=CC=N5)CO	C25H25FN4O3				lincs	LSM-13799;	;formula	C25H25FN4O3
chebi:120928				1-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)ethanone		269.323	C1=CC=C(C=C1)C(=O)CSC2=NN=C3N2C=CC=C3	SJTGXXJHHAEOCA-UHFFFAOYSA-N	C14H11N3OS	InChI=1S/C14H11N3OS/c18-12(11-6-2-1-3-7-11)10-19-14-16-15-13-8-4-5-9-17(13)14/h1-9H,10H2		chebi:76224		lincs	LSM-32371;	;formula	C14H11N3OS
chebi:77466				1-dodecylglycerone 3-phosphate(2-)		1-O-dodecyl-DHAP(2-)	1-O-dodecylglycerone 3-phosphate	C15H29O6P	InChI=1S/C15H31O6P/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-15(16)14-21-22(17,18)19/h2-14H2,1H3,(H2,17,18,19)/p-2	CCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O	IYNMOMWCMFNYJV-UHFFFAOYSA-L	336.36200	3-(dodecyloxy)-2-oxopropyl phosphate		chebi:73315		formula	C15H29O6P
chebi:4817				Eremofrullanolide		C15H20O2	C[C@H]1CCCC2=C[C@@H]3OC(=O)C(=C)[C@@H]3C[C@]12C	232.319	OAPAQBTVYKCGMG-SUDQYYNISA-N	Eremofrullanolide	InChI=1S/C15H20O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h7,9,12-13H,2,4-6,8H2,1,3H3/t9-,12-,13-,15+/m0/s1		chebi:37667		cas	62870-69-3;	;kegg	C09408;	;knapsack	C00003258;	;formula	C15H20O2
chebi:79035				monacolin J carboxylate		C19H29O5	337.43110	InChI=1S/C19H30O5/c1-11-7-13-4-3-12(2)16(19(13)17(22)8-11)6-5-14(20)9-15(21)10-18(23)24/h3-4,7,11-12,14-17,19-22H,5-6,8-10H2,1-2H3,(H,23,24)/p-1/t11-,12-,14+,15+,16-,17-,19-/m0/s1	(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate	monacolin J carboxylate	C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H](C)C=CC2=C1	FJQFRDAWQRBFCG-IRUSZSJRSA-M	monacolin J acid(1-)		chebi:36059		pmid	21495633;	;formula	C19H29O5
chebi:118298				2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(1-methyl-4-imidazolyl)sulfonylamino]-2-oxanyl]-N-(4-phenylphenyl)acetamide		InChI=1S/C24H28N4O5S/c1-28-14-24(25-16-28)34(31,32)27-21-12-11-20(33-22(21)15-29)13-23(30)26-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,14,16,20-22,27,29H,11-13,15H2,1H3,(H,26,30)/t20-,21+,22+/m1/s1	484.570	FWLXELJMTMEYKB-FSSWDIPSSA-N	C24H28N4O5S	CN1C=C(N=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4				lincs	LSM-29747;	;formula	C24H28N4O5S
chebi:60941				prenylcysteine		prenylcysteines				formula	
chebi:6825				Methenamine hippurate		Methenamine hippurate	C9H9NO3.C6H12N4				cas	5714-73-8;	;kegg	D00855;	;formula	C9H9NO3.C6H12N4
chebi:66243				TMC-86B		414.49320	CC(=C)CC(NC(=O)[C@H](CO)NC(=O)CCCCC(C)(C)O)C(=O)C1(CO)CO1	UUYGJEDLSUBYHW-CHWWFWEZSA-N	6-hydroxy-N-[(2S)-3-hydroxy-1-({1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl}amino)-1-oxopropan-2-yl]-6-methylheptanamide	C20H34N2O7	InChI=1S/C20H34N2O7/c1-13(2)9-14(17(26)20(11-24)12-29-20)22-18(27)15(10-23)21-16(25)7-5-6-8-19(3,4)28/h14-15,23-24,28H,1,5-12H2,2-4H3,(H,21,25)(H,22,27)/t14?,15-,20?/m0/s1		chebi:32955	chebi:15734	chebi:29347	chebi:17087		pmid	10695669	10724010;	;formula	C20H34N2O7;	;reaxys	8518741
chebi:16696		chebi:20142	chebi:1609	chebi:11862		3-methylthiopropylamine		3-Methylthiopropylamine	3-(methylthio)-1-propanamine	3-Methylthiopropanamine	3-methylthiopropylamine	CSCCCN	3-(methylsulfanyl)propan-1-amine	105.20288	C4H11NS	InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3	KKYSBGWCYXYOHA-UHFFFAOYSA-N				beilstein	1731211;	;cas	4104-45-4;	;kegg	C03354;	;gmelin	486042;	;formula	C4H11NS
chebi:126024				LSM-37591		385.568	JGSPVHKLUFJULS-PCCBWWKXSA-N	InChI=1S/C22H31N3OS/c1-5-7-16-8-10-17(11-9-16)21-19(12-23-15(3)4)25(20(21)13-26)22-24-18(6-2)14-27-22/h5,7-11,14-15,19-21,23,26H,6,12-13H2,1-4H3/t19-,20-,21+/m0/s1	C22H31N3OS	CCC1=CSC(=N1)N2[C@H]([C@H]([C@@H]2CO)C3=CC=C(C=C3)C=CC)CNC(C)C				lincs	LSM-37591;	;formula	C22H31N3OS
chebi:104287				2-fluoro-N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-12-18(27-24(30)19-8-6-7-9-21(19)26)10-11-20(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17-,23+/m0/s1	457.539	C25H32FN3O4	FSOYZNCORKLRQF-HKARXFIJSA-N		chebi:24995		lincs	LSM-15652;	;formula	C25H32FN3O4
chebi:105828				3-bromo-N-[(2,4-dimethoxyphenyl)methylideneamino]benzamide		363.206	NXMRWFAUKUOPRV-UHFFFAOYSA-N	COC1=CC(=C(C=C1)C=NNC(=O)C2=CC(=CC=C2)Br)OC	C16H15BrN2O3	InChI=1S/C16H15BrN2O3/c1-21-14-7-6-12(15(9-14)22-2)10-18-19-16(20)11-4-3-5-13(17)8-11/h3-10H,1-2H3,(H,19,20)		chebi:51681		lincs	LSM-17189;	;formula	C16H15BrN2O3
chebi:84895				Jeffamine M-600		C30H63NO10	COCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)N	InChI=1S/C30H63NO10/c1-22(31)13-34-24(3)15-36-26(5)17-38-28(7)19-40-30(9)21-41-29(8)20-39-27(6)18-37-25(4)16-35-23(2)14-33-12-11-32-10/h22-30H,11-21,31H2,1-10H3	BJSKBZUMYQBSOQ-UHFFFAOYSA-N	597.82190		chebi:46774		cas	77110-54-4;	;reaxys	20501114;	;formula	C30H63NO10
chebi:81757				Bispyribac-sodium		C19H19N4NaO8	MPOOECNQTZRJKI-UHFFFAOYSA-N	[NaH].COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(O)=O)n1	InChI=1S/C19H18N4O8.Na.H/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4;;/h5-9H,1-4H3,(H,24,25);;	454.36590				cas	125401-92-5;	;kegg	C18453;	;formula	C19H19N4NaO8
chebi:52691				2',7'-bis-(2-carboxyethyl)-6-carboxyfluorescein		C27H20O11	InChI=1S/C27H20O11/c28-19-10-21-17(7-12(19)2-5-23(30)31)25(16-9-14(26(34)35)1-4-15(16)27(36)37)18-8-13(3-6-24(32)33)20(29)11-22(18)38-21/h1,4,7-11,28H,2-3,5-6H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)	2-[2,7-bis(2-carboxyethyl)-6-hydroxy-3-oxo-3H-xanthen-9-yl]benzene-1,4-dicarboxylic acid	OC(=O)CCc1cc2c(-c3cc(ccc3C(O)=O)C(O)=O)c3cc(CCC(O)=O)c(=O)cc3oc2cc1O	DKROGDOAOXDINY-UHFFFAOYSA-N	520.44110				beilstein	8375559;	;formula	C27H20O11
chebi:79249				(3R,16R)-3,16-dihydroxymargaric acid		ZUAQRTYBJMLPLN-HZPDHXFCSA-N	InChI=1S/C17H34O4/c1-15(18)12-10-8-6-4-2-3-5-7-9-11-13-16(19)14-17(20)21/h15-16,18-19H,2-14H2,1H3,(H,20,21)/t15-,16-/m1/s1	(R,R)-3,16-dihydroxyheptadecanoic acid	C17H34O4	302.44950	C[C@@H](O)CCCCCCCCCCCC[C@@H](O)CC(O)=O	(3R,16R)-3,16-dihydroxyheptadecanoic acid	(R,R)-3,16-dihydroxymargaric acid		chebi:15904	chebi:61355	chebi:78954	chebi:35972		formula	C17H34O4
chebi:120524				5-(4-ethylsulfonyl-1-piperazinyl)-2-nitro-N-(3-pyridinylmethyl)aniline		InChI=1S/C18H23N5O4S/c1-2-28(26,27)22-10-8-21(9-11-22)16-5-6-18(23(24)25)17(12-16)20-14-15-4-3-7-19-13-15/h3-7,12-13,20H,2,8-11,14H2,1H3	405.473	C18H23N5O4S	FZQUZQSRWWLKFF-UHFFFAOYSA-N	CCS(=O)(=O)N1CCN(CC1)C2=CC(=C(C=C2)[N+](=O)[O-])NCC3=CN=CC=C3				lincs	LSM-31967;	;formula	C18H23N5O4S
chebi:67109				1-deoxysphinganine(1+)		1-deoxysphinganine	286.51630	InChI=1S/C18H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h17-18,20H,3-16,19H2,1-2H3/p+1/t17-,18+/m0/s1	m(18:0)	1-deoxy-sphinganine(1+)	deoxysphinganine	YRYJJIXWWQLGGV-ZWKOTPCHSA-O	C18H40NO	1-deoxysphinganinium	1-deoxySa	(2S,3R)-3-hydroxyoctadecan-2-aminium	CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)[NH3+]				pmid	20097765	19095642;	;formula	C18H40NO
chebi:65054				3,4-methylenedioxymandelic acid		196.15680	InChI=1S/C9H8O5/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8,10H,4H2,(H,11,12)	C9H8O5	alpha-Hydroxy-1,3-benzodioxole-5-acetic acid	OC(C(O)=O)c1ccc2OCOc2c1	1,3-benzodioxol-5-yl(hydroxy)acetic acid	CLUJFRCEPFNVHW-UHFFFAOYSA-N		chebi:49302		cas	27738-46-1;	;reaxys	209546;	;formula	C9H8O5;	;pmid	17439666
chebi:99355				1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C28H40N4O4	XLOJZIOISXYGBL-ISJBWFOZSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3	496.643	InChI=1S/C28H40N4O4/c1-19(2)29-28(34)30-23-12-13-25-24(14-23)27(33)31(5)17-26(35-6)20(3)15-32(21(4)18-36-25)16-22-10-8-7-9-11-22/h7-14,19-21,26H,15-18H2,1-6H3,(H2,29,30,34)/t20-,21-,26+/m0/s1		chebi:24995		lincs	LSM-10734;	;formula	C28H40N4O4
chebi:65997				halistanol sulfate G		trisodium (2beta,3alpha,5alpha,6alpha)-ergostane-2,3,6-triyl trisulfate	C28H47Na3O12S3	[Na+].[Na+].[Na+].[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](OS([O-])(=O)=O)[C@@]4([H])C[C@H](OS([O-])(=O)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OS([O-])(=O)=O)[C@H](C)CC[C@H](C)C(C)C	LGOWVXRSYXXXNZ-GTQHFPFQSA-K	740.83000	InChI=1S/C28H50O12S3.3Na/c1-16(2)17(3)7-8-18(4)20-9-10-21-19-13-24(38-41(29,30)31)23-14-25(39-42(32,33)34)26(40-43(35,36)37)15-28(23,6)22(19)11-12-27(20,21)5;;;/h16-26H,7-15H2,1-6H3,(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/q;3*+1/p-3/t17-,18+,19-,20+,21-,22-,23+,24-,25-,26-,27+,28+;;;/m0.../s1				reaxys	12013879;	;formula	C28H47Na3O12S3;	;pmid	8158159
chebi:48990				8-chloroquinolin-2(1H)-one		InChI=1S/C9H6ClNO/c10-7-3-1-2-6-4-5-8(12)11-9(6)7/h1-5H,(H,11,12)	C9H6ClNO	JNXUGJMCFLONJN-UHFFFAOYSA-N	Clc1cccc2ccc(=O)[nH]c12	179.60278	8-chloroquinolin-2(1H)-one	8-chloro-2-quinolone				beilstein	1526636;	;formula	C9H6ClNO
chebi:48413				(2S,3S,4S)-4-acetyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone		C17H28O3	(2S,3S,4S)-4-acetyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone	CO[C@H]1[C@@H]([C@H](CCC1=O)C(C)=O)C(\\C)=C\\CCC(C)C	ZPVUPRFPDITERC-XKOQRQEVSA-N	280.40240	InChI=1S/C17H28O3/c1-11(2)7-6-8-12(3)16-14(13(4)18)9-10-15(19)17(16)20-5/h8,11,14,16-17H,6-7,9-10H2,1-5H3/b12-8+/t14-,16-,17-/m1/s1	2(S)-3(S)-4(S)-4-acetyl-3-(1,5-dimethyl-hex-1-enyl)-2-methoxycyclohexanone		chebi:36132		patent	FR2872511;	;reaxys	9925474;	;formula	C17H28O3
chebi:118760				2-[(2R,3S,6S)-3-(ethylsulfonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-fluorophenyl)methyl]acetamide		UJYSKGJHSGHRSS-PMPSAXMXSA-N	InChI=1S/C17H23FN2O5S/c1-2-26(23,24)20-15-8-7-14(25-16(15)11-21)9-17(22)19-10-12-3-5-13(18)6-4-12/h3-8,14-16,20-21H,2,9-11H2,1H3,(H,19,22)/t14-,15+,16+/m1/s1	CCS(=O)(=O)N[C@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NCC2=CC=C(C=C2)F	386.440	C17H23FN2O5S				lincs	LSM-30209;	;formula	C17H23FN2O5S
chebi:108579				2-hydroxy-9-xanthenone		C13H8O3	212.201	C1=CC=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)O	InChI=1S/C13H8O3/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7,14H	WSACHQJPCNOREV-UHFFFAOYSA-N		chebi:51149		lincs	LSM-19953;	;formula	C13H8O3
chebi:68251				platencin A2		C24H27NO7	InChI=1S/C24H27NO7/c1-12-10-24-8-5-18(28)23(2,17(24)9-14(12)16(27)11-24)7-6-19(29)25-20-15(26)4-3-13(21(20)30)22(31)32/h3-5,8,14,16-17,26-27,30H,1,6-7,9-11H2,2H3,(H,25,29)(H,31,32)/t14-,16-,17-,23-,24+/m0/s1	[H][C@@]12C[C@@]3([H])[C@](C)(CCC(=O)Nc4c(O)ccc(C(O)=O)c4O)C(=O)C=C[C@]3(C[C@@H]1O)CC2=C	2,4-dihydroxy-3-({3-[(2S,3S,4aR,8S,8aR)-3-hydroxy-8-methyl-10-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid	441.47370	VABLHCSPDCPVNA-WXPHICKRSA-N		chebi:35681	chebi:23778	chebi:29347	chebi:3992		reaxys	20696044;	;formula	C24H27NO7;	;pmid	21214253
chebi:16404		chebi:1638	chebi:20170	chebi:11874		3-oxoglycyrrhetinic acid		C30H44O4	3-oxoglycyrrhetinic acid	468.66796	3,11-dioxoolean-12-en-30-oic acid	InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1	3-Oxoglycyrrhetinate	QGWDYPREORDRIT-LPXJIFNVSA-N	[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O				kegg	C02943;	;formula	C30H44O4
chebi:30994				pentaaquanitrosyliron(2+)		175.92754	pentaaquanitrosyliron(II)	[Fe(NO)(OH2)5](2+)	[H][O]([H])[Fe++](N=O)([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]	pentaaquanitrosyliron(2+)	InChI=1S/Fe.NO.5H2O/c;1-2;;;;;/h;;5*1H2/q+3;-1;;;;;	SPCCOGFQLIOSPC-UHFFFAOYSA-N	H10FeNO6				molbase	331;	;formula	H10FeNO6
chebi:93306				4-nitrobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester		InChI=1S/C18H13N3O6S/c1-11-6-7-19-18(20-11)28-10-14-8-15(22)16(9-26-14)27-17(23)12-2-4-13(5-3-12)21(24)25/h2-9H,10H2,1H3	UMKSGEWGYQSSMF-UHFFFAOYSA-N	C18H13N3O6S	399.379	CC1=NC(=NC=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]		chebi:25553		lincs	LSM-3662;	;formula	C18H13N3O6S
chebi:83699				arasertaconazole(1+)		InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2/p+1/t19-/m0/s1	[H+].Clc1ccc([C@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1	arasertaconazole cation	C20H16Cl3N2OS	JLGKQTAYUIMGRK-IBGZPJMESA-O	438.77700				formula	C20H16Cl3N2OS
chebi:58385				luteolin 7-O-beta-D-glucosiduronate		461.35250	luteolin 7-O-beta-D-glucosiduronate(1-)	2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronate	InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/p-1/t16-,17-,18+,19-,21+/m0/s1	O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O)Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1	C21H17O12	luteolin 7-O-beta-D-glucosiduronate anion	VSUOKLTVXQRUSG-ZFORQUDYSA-M		chebi:63551	chebi:35757		metacyc	LUTEOLIN-7-O-BETA-D-GLUCURONIDE;	;formula	C21H17O12
chebi:33188				iminomalononitrile		YKUHPXMDZYYZBQ-UHFFFAOYSA-N	79.06026	C3HN3	iminomalononitrile	carbonimidoyl dicyanide	[H]N=C(C#N)C#N	NC-C(=NH)-CN	InChI=1S/C3HN3/c4-1-3(6)2-5/h6H		chebi:33272		beilstein	2425166;	;formula	C3HN3
chebi:4623				(carboxymethyl)(dimethyl)sulfonium		Dimethylsulfonioacetate	C4H9O2S	(carboxymethyl)(dimethyl)sulfonium	dimethylsulfonioacetic acid	PSBDWGZCVUAZQS-UHFFFAOYSA-O	InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3/p+1	121.17906	C[S+](C)CC(O)=O				beilstein	1758343;	;kegg	C03392;	;formula	C4H9O2S
chebi:37029				(S,S)-2,2'-iminodipropanoic acid		InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1	(2S,2'S)-2,2'-azanediyldipropanoic acid	C6H11NO4	(2S,2'S)-2,2'-iminodipropanoic acid	161.15588	FIOHTMQGSFVHEZ-IMJSIDKUSA-N	C[C@H](N[C@@H](C)C(O)=O)C(O)=O		chebi:857		beilstein	1725223;	;formula	C6H11NO4
chebi:38107		chebi:32358	chebi:27058		trans-4-carboxymethylenebut-2-en-4-olide		140.09356	(2Z)-(5-oxofuran-2(5H)-ylidene)acetic acid	AYFXPGXAZMFWNH-ARJAWSKDSA-N	trans-4-Carboxymethylenebut-2-en-4-olide	C6H4O4	InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/b4-3-	OC(=O)\\C=C1OC(=O)C=C/1		chebi:11972		beilstein	1364582;	;um-bbd_compid	c0146;	;kegg	C12838;	;formula	C6H4O4	140.09356
chebi:69008				Dysolenticin J		3-[(3alpha,5alpha,13alpha,14beta,17alpha)-3-Hydroxy-4,4,14-trimethylandrost-7-en-17-yl]-1H-pyrrole-2,5-dione	InChI=1S/C26H37NO3/c1-23(2)19-7-6-18-17(24(19,3)11-10-20(23)28)9-13-25(4)16(8-12-26(18,25)5)15-14-21(29)27-22(15)30/h6,14,16-17,19-20,28H,7-13H2,1-5H3,(H,27,29,30)/t16-,17-,19-,20+,24+,25-,26+/m0/s1	411.57690	[H][C@]12CC[C@@]3(C)[C@@H](CC[C@]3(C)C1=CC[C@@]1([H])C(C)(C)[C@H](O)CC[C@]21C)C1=CC(=O)NC1=O	HBDJSKMXFZVHGN-NWGDQWASSA-N	C26H37NO3		chebi:36835		pmid	21954912;	;formula	C26H37NO3
chebi:5659				hentriacontane		CH3-[CH2]29-CH3	436.83986	InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3	IUJAMGNYPWYUPM-UHFFFAOYSA-N	Hentriacontane	n-hentriacontane	hentriacontane	C31H64	Hentriacontan	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC		chebi:83563		cas	630-04-6;	;beilstein	1709817;	;kegg	C08376;	;knapsack	C00001250;	;formula	C31H64
chebi:35752				pentetate(3-)		H2dtpa	dihydrogen diethylenetriaminepentaacetate	390.32282	QPCDCPDFJACHGM-UHFFFAOYSA-K	OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O	C14H20N3O10	H2dtpa(3-)	(bis{2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}amino)acetate	InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-3		chebi:35755		beilstein	6546711;	;gmelin	385714;	;formula	C14H20N3O10
chebi:29533				Avermectin A2b monosaccharide		InChI=1S/C41H62O12/c1-21(2)35-25(6)31(42)19-40(53-35)18-29-16-28(52-40)14-13-23(4)36(51-33-17-32(46-8)34(43)26(7)49-33)22(3)11-10-12-27-20-48-38-37(47-9)24(5)15-30(39(44)50-29)41(27,38)45/h10-13,15,21-22,25-26,28-38,42-43,45H,14,16-20H2,1-9H3/b11-10+,23-13+,27-12+/t22-,25-,26-,28+,29-,30-,31-,32-,33-,34-,35+,36-,37+,38+,40-,41+/m0/s1	CO[C@H]1C[C@H](O[C@H]2[C@@H](C)\\C=C\\C=C3/CO[C@@H]4[C@H](OC)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\\C=C2/C)O[C@]2(C5)C[C@H](O)[C@H](C)[C@H](O2)C(C)C)[C@]34O)O[C@@H](C)[C@@H]1O	C41H62O12	746.925	GXBZQGMJJGJFFX-XDVLZLKUSA-N	Avermectin A2b monosaccharide				kegg	C11958;	;formula	C41H62O12
chebi:120032				1-(4-methylphenyl)sulfonyl-4-phenyl-3-pyrazolamine		CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C(=N2)N)C3=CC=CC=C3	C16H15N3O2S	SMLVSUHYMGECDU-UHFFFAOYSA-N	InChI=1S/C16H15N3O2S/c1-12-7-9-14(10-8-12)22(20,21)19-11-15(16(17)18-19)13-5-3-2-4-6-13/h2-11H,1H3,(H2,17,18)	313.376				lincs	LSM-31475;	;formula	C16H15N3O2S
chebi:105915				N-(4-bromophenyl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-pyrrolecarboxamide		C1=CN(C(=C1)C(=O)NC2=CC=C(C=C2)Br)C3=C(C=C(C=N3)C(F)(F)F)Cl	C17H10BrClF3N3O	InChI=1S/C17H10BrClF3N3O/c18-11-3-5-12(6-4-11)24-16(26)14-2-1-7-25(14)15-13(19)8-10(9-23-15)17(20,21)22/h1-9H,(H,24,26)	IDORJFJJBZIYQI-UHFFFAOYSA-N	444.633				lincs	LSM-17276;	;formula	C17H10BrClF3N3O
chebi:31099				3,5,7,9,11,13,15,17-Octaoxo-octadecanoyl-[acp]		CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*]	C18H19O9SR	3,5,7,9,11,13,15,17-Octaoxo-octadecanoyl-[acp]				kegg	C12351;	;formula	C18H19O9SR
chebi:73740				9-aminononanoic acid		9-aminononanoic acid	C9H19NO2	NCCCCCCCCC(O)=O	InChI=1S/C9H19NO2/c10-8-6-4-2-1-3-5-7-9(11)12/h1-8,10H2,(H,11,12)	VWPQCOZMXULHDM-UHFFFAOYSA-N	173.25270		chebi:59758		formula	C9H19NO2;	;lipid_maps_instance	LMFA01100010;	;cas	1120-12-3;	;patent	US2011105774	EP2307353	WO2010004220;	;pmid	22261143;	;reaxys	1759466
chebi:124172				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide		InChI=1S/C31H36FN3O7S/c1-20-15-35(21(2)18-36)31(37)14-23-13-25(33-43(38,39)26-8-5-24(32)6-9-26)7-11-27(23)42-30(20)17-34(3)16-22-4-10-28-29(12-22)41-19-40-28/h4-13,20-21,30,33,36H,14-19H2,1-3H3/t20-,21-,30-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	613.699	ZVLYFKSMWJQSMB-URCPOSBSSA-N	C31H36FN3O7S		chebi:35358		lincs	LSM-35614;	;formula	C31H36FN3O7S
chebi:94294				1-[2-[4-[(4-methoxyphenyl)-oxomethoxy]phenyl]ethyl]-2-[[oxo-[4-(trifluoromethyl)phenyl]methyl]amino]-5-benzimidazolecarboxylic acid		OWNQZZTXPWICRQ-UHFFFAOYSA-N	COC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CCN3C4=C(C=C(C=C4)C(=O)O)N=C3NC(=O)C5=CC=C(C=C5)C(F)(F)F	603.546	InChI=1S/C32H24F3N3O6/c1-43-24-13-6-21(7-14-24)30(42)44-25-11-2-19(3-12-25)16-17-38-27-15-8-22(29(40)41)18-26(27)36-31(38)37-28(39)20-4-9-23(10-5-20)32(33,34)35/h2-15,18H,16-17H2,1H3,(H,40,41)(H,36,37,39)	C32H24F3N3O6				lincs	LSM-4923;	;formula	C32H24F3N3O6
chebi:9454				Terminalin		InChI=1S/C28H10O16/c29-5-1-3-7(17(33)15(5)31)9-13-11-12-14(28(40)44-23(11)19(35)21(9)41-25(3)37)10-8-4(2-6(30)16(32)18(8)34)26(38)42-22(10)20(36)24(12)43-27(13)39/h1-2,29-36H	UGAJKWZVPNVCIO-UHFFFAOYSA-N	Oc1cc2c(c(O)c1O)c1c(oc2=O)c(O)c2oc(=O)c3c4c(oc(=O)c5cc(O)c(O)c(O)c45)c(O)c4oc(=O)c1c2c34	Terminalin	Gallagic acid	602.370	C28H10O16				cas	155144-63-1;	;kegg	C10242;	;knapsack	C00002939;	;formula	C28H10O16
chebi:101856				2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		489.513	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=C(C=CC(=C4)F)F	C25H29F2N3O5	InChI=1S/C25H29F2N3O5/c1-30(2)12-24(33)29-16-4-6-21-18(8-16)19-9-17(34-22(13-31)25(19)35-21)10-23(32)28-11-14-7-15(26)3-5-20(14)27/h3-8,17,19,22,25,31H,9-13H2,1-2H3,(H,28,32)(H,29,33)/t17-,19+,22+,25-/m1/s1	PTZKUMYBXIPSAJ-ZAZKGPHZSA-N		chebi:22475		lincs	LSM-13217;	;formula	C25H29F2N3O5
chebi:127105				tribromosalicylanilide		3,5-Dibromo-N-(4-bromo-phenyl)-2-hydroxy-benzamide	Polybrominated salicylanilide	TRIBROMSALAN	Tribromsalan	Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Br)cc1	C13H8Br3NO2	3,4',5-Tribromosalicylanilide	449.92000	InChI=1S/C13H8Br3NO2/c14-7-1-3-9(4-2-7)17-13(19)10-5-8(15)6-11(16)12(10)18/h1-6,18H,(H,17,19)	Agramed	3,5-dibromo-N-(4-bromophenyl)-2-hydroxybenzamide	KVSKGMLNBAPGKH-UHFFFAOYSA-N	Tribromsalanum	Tribromosalicyanilide	TBS		chebi:53468		beilstein	2146888;	;cas	87-10-5;	;pmid	1640019	7328586	3941411	20583855;	;formula	C13H8Br3NO2
chebi:113668				(2R,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		WHHZCPPSCKMHDQ-JWUQWVJQSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@H](C)CO	C31H39N3O4	517.660	InChI=1S/C31H39N3O4/c1-22-18-34(23(2)21-35)31(36)28-17-25(32(3)4)13-16-29(28)38-30(22)20-33(5)19-24-11-14-27(15-12-24)37-26-9-7-6-8-10-26/h6-17,22-23,30,35H,18-21H2,1-5H3/t22-,23-,30+/m1/s1		chebi:35618		lincs	LSM-25100;	;formula	C31H39N3O4
chebi:102466				8-aza-2'-deoxyadenosine 5'-monophosphate		8-aza-dAMP	C9H13N6O6P	DTCLUNGDOJEDAI-KVQBGUIXSA-N	8-aza-2'-deoxyadenosine monophosphate	332.210	NC1=NC=NC2=C1N=NN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)C3	8-aza-2'-deoxyadenosine 5'-phosphate	3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine	InChI=1S/C9H13N6O6P/c10-8-7-9(12-3-11-8)15(14-13-7)6-1-4(16)5(21-6)2-20-22(17,18)19/h3-6,16H,1-2H2,(H2,10,11,12)(H2,17,18,19)/t4-,5+,6+/m0/s1		chebi:18241		pmid	22817898;	;formula	C9H13N6O6P
chebi:39876				3-fluorocatechol		3-fluorobenzene-1,2-diol	3-fluoro-1,2-benzenediol	DXOSJQLIRGXWCF-UHFFFAOYSA-N	Oc1cccc(F)c1O	InChI=1S/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H	C6H5FO2	1,2-dihydroxy-3-fluorobenzene	128.10110	3-fluoro-1,2-dihydroxybenzene				pdbechem	3FA;	;kegg	C16472;	;formula	C6H5FO2;	;cas	363-52-0;	;metacyc	CPD-10613;	;reaxys	2436074;	;pmid	22976426	25663336	10803901	24997926	25130674
chebi:53694				5-iodo-L-histidine		281.05110	N[C@@H](Cc1nc[nH]c1I)C(O)=O	AAKROHZJMPGWQF-VKHMYHEASA-N	5-iodo-L-histidine	monoiodohistidine	5-Iodo-L-histidine	C6H8IN3O2	InChI=1S/C6H8IN3O2/c7-5-4(9-2-10-5)1-3(8)6(11)12/h2-3H,1,8H2,(H,9,10)(H,11,12)/t3-/m0/s1	5-iodohistidine		chebi:24862	chebi:84076	chebi:83822		cas	40649-71-6;	;beilstein	10316;	;pmid	5815525	6030318	5972830	15206581;	;formula	C6H8IN3O2
chebi:62255				L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid		504.65390	Mono-rhamnolipid	C26H48O9	InChI=1S/C26H48O9/c1-4-6-8-10-12-14-19(16-21(27)28)34-22(29)17-20(15-13-11-9-7-5-2)35-26-25(32)24(31)23(30)18(3)33-26/h18-20,23-26,30-32H,4-17H2,1-3H3,(H,27,28)/t18-,19?,20?,23-,24+,25+,26-/m0/s1	Rhamnolipid R1	Rhamnolipid 2	Rphdhd	PPMPLIBYTIWXPG-MSJADDGSSA-N	1-(Carboxymethyl)octyl 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)decanoate	3-({3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]decanoyl}oxy)decanoic acid	CCCCCCCC(CC(=O)OC(CCCCCCC)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O		chebi:27848		cas	37134-61-5;	;reaxys	5836545;	;formula	C26H48O9
chebi:123876				N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		596.759	DXYWKCBATINIRK-RPQPUBLWSA-N	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24+,25+,30-/m0/s1	C33H48N4O6	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-35318;	;formula	C33H48N4O6
chebi:2313				8-Deoxylactucin		InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13-,14-/m0/s1	CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CC1)C(CO)=CC2=O	8-Deoxylactucin	260.286	C15H16O4	NIYXMGSLECQTQT-BPNCWPANSA-N		chebi:37667		cas	65725-10-2;	;kegg	C09392;	;knapsack	C00003247;	;formula	C15H16O4
chebi:91708				(2S)-2-amino-N-[(3S)-7,7-dimethyl-4-[[4-(2-methylphenyl)-1-piperazinyl]sulfonylmethyl]-3-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide		InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)/t20?,21-,23-,26?/m0/s1	MWIASLNTAGRGGA-WVJGRJQASA-N	554.769	CC1=CC=CC=C1N2CCN(CC2)S(=O)(=O)CC34CCC(C3(C)C)C[C@@H]4NC(=O)[C@H](CCS(=O)(=O)C)N	C26H42N4O5S2				lincs	LSM-1559;	;formula	C26H42N4O5S2
chebi:117822				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide		C30H44FN3O6S	MEJMTXOOFVGIJM-LQZKXZFMSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F	InChI=1S/C30H44FN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22+,23-,29+/m0/s1	593.752		chebi:24995		lincs	LSM-29271;	;formula	C30H44FN3O6S
chebi:27799		chebi:25070	chebi:6515		lokundjoside		C29H44O10	3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,11alpha,14-trihydroxy-5beta-card-20(22)-enolide	Lokundjoside	Bipindogenin 3-O-alpha-L-rhamnoside	InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19+,21+,22-,23+,24+,25-,26+,27+,28-,29-/m0/s1	[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C)[C@@]3([H])[C@H](O)C[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1	Cuspidoside	552.65366	WRORFDCUNLGVJF-WGLBOFLQSA-N	Locundioside		chebi:27848		beilstein	101282;	;cas	6869-51-8;	;kegg	C08874;	;knapsack	C00003630;	;formula	C29H44O10
chebi:128760				(6S,7R,8S)-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CN4CCOCC4	C24H31N3O4	425.522	MEZRSQVRRGLIAD-PQNGQFLHSA-N	InChI=1S/C24H31N3O4/c1-2-3-4-5-18-6-8-19(9-7-18)24-20-14-26(16-23(30)27(20)21(24)17-28)22(29)15-25-10-12-31-13-11-25/h6-9,20-21,24,28H,2-3,10-17H2,1H3/t20-,21-,24-/m1/s1				lincs	LSM-40313;	;formula	C24H31N3O4
chebi:120918				8-[1-[4-(dimethylamino)phenyl]-3-(1-pyrrolidinyl)propyl]-5,7-dimethoxy-4-pentyl-1-benzopyran-2-one		CCCCCC1=CC(=O)OC2=C1C(=CC(=C2C(CCN3CCCC3)C4=CC=C(C=C4)N(C)C)OC)OC	InChI=1S/C31H42N2O4/c1-6-7-8-11-23-20-28(34)37-31-29(23)26(35-4)21-27(36-5)30(31)25(16-19-33-17-9-10-18-33)22-12-14-24(15-13-22)32(2)3/h12-15,20-21,25H,6-11,16-19H2,1-5H3	UJMMJZCCXLJDEZ-UHFFFAOYSA-N	506.677	C31H42N2O4				lincs	LSM-32361;	;formula	C31H42N2O4
chebi:60542				benzylpenilloaldehyde		benzylpenicilloaldehyde	[H]C(=O)CNC(=O)Cc1ccccc1	G-penicilloaldehyde	phenylacetylaminoacetaldehyde	penicilloaldehyde	177.19980	penilloaldehyde	N-(2-oxoethyl)-2-phenylacetamide	ZBDOVHVJWVWSPQ-UHFFFAOYSA-N	InChI=1S/C10H11NO2/c12-7-6-11-10(13)8-9-4-2-1-3-5-9/h1-5,7H,6,8H2,(H,11,13)	Phenyl-essigsaeure-(2-oxo-aethylamid)	phenyl-acetic acid-(2-oxo-ethylamide)	C10H11NO2	G-penilloaldehyde		chebi:22492		pmid	14483916;	;formula	C10H11NO2
chebi:90853				cobimetinib fumarate		COTELLIC	C46H46F6I2N6O8	Xl-518 hemifumarate	Cobimetinib hemifumarate	cobimetinib	bis[(2S)-2-{1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl}piperidin-1-ium] (2E)-but-2-enedioate	1178.694	C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3NCCCC3)=O)NC4=CC=C(C=C4F)I)F)F.C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3NCCCC3)=O)NC4=CC=C(C=C4F)I)F)F.C(\\C(O)=O)=C/C(O)=O	RESIMIUSNACMNW-BXRWSSRYSA-N	GDC-0973 hemifumarate	InChI=1S/2C21H21F3IN3O2.C4H4O4/c2*22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17;5-3(6)1-2-4(7)8/h2*4-7,9,17,26-27,30H,1-3,8,10-11H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*17-;/m00./s1				wikipedia	Cobimetinib;	;kegg	D10615;	;formula	C46H46F6I2N6O8;	;cas	1369665-02-0;	;drugbank	DB05239;	;pmid	26681900
chebi:111875				N-[(4R,7R,8S)-5-[(3-chlorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		590.136	C28H36ClN5O5S	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)Cl	InChI=1S/C28H36ClN5O5S/c1-19-13-34(14-21-7-6-8-22(29)11-21)20(2)17-39-25-10-9-23(31-40(36,37)27-16-32(3)18-30-27)12-24(25)28(35)33(4)15-26(19)38-5/h6-12,16,18-20,26,31H,13-15,17H2,1-5H3/t19-,20-,26-/m1/s1	WOBGHNQXJOLRMR-XMERXJNXSA-N		chebi:24995		lincs	LSM-23288;	;formula	C28H36ClN5O5S
chebi:117971				N-[2-[(2S,5S,6S)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide		PYWNIQJEFPCHIF-RLFYNMQTSA-N	C20H27N3O6	405.446	InChI=1S/C20H27N3O6/c24-10-18-15(5-4-14(29-18)7-8-21-19(25)12-1-2-12)23-20(26)22-13-3-6-16-17(9-13)28-11-27-16/h3,6,9,12,14-15,18,24H,1-2,4-5,7-8,10-11H2,(H,21,25)(H2,22,23,26)/t14-,15-,18+/m0/s1	C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)C2CC2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4				lincs	LSM-29420;	;formula	C20H27N3O6
chebi:5089				flavoxate hydrochloride		2-piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate hydrochloride	427.92100	Cl.Cc1c(oc2c(cccc2c1=O)C(=O)OCCN1CCCCC1)-c1ccccc1	Urispas	XOEVKNFZUQEERE-UHFFFAOYSA-N	1-(2-{[(3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)carbonyl]oxy}ethyl)piperidinium chloride	C24H26ClNO4	flavoxate HCl	InChI=1S/C24H25NO4.ClH/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25;/h2,4-5,8-12H,3,6-7,13-16H2,1H3;1H	2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate hydrochloride				kegg	D00718;	;formula	C24H26ClNO4;	;cas	3717-88-2;	;drugbank	DB01148;	;reaxys	6258688;	;pmid	3350206	21042486	6367811	5163920	2461883
chebi:109784				N-[3-fluoro-4-(4-phenyl-1-piperazinyl)phenyl]-2-(4-morpholinyl)acetamide		FWZOTNIGAMRXHS-UHFFFAOYSA-N	C1CN(CCN1C2=CC=CC=C2)C3=C(C=C(C=C3)NC(=O)CN4CCOCC4)F	InChI=1S/C22H27FN4O2/c23-20-16-18(24-22(28)17-25-12-14-29-15-13-25)6-7-21(20)27-10-8-26(9-11-27)19-4-2-1-3-5-19/h1-7,16H,8-15,17H2,(H,24,28)	398.475	C22H27FN4O2				lincs	LSM-21212;	;formula	C22H27FN4O2
chebi:32507				glycinium		carboxymethanaminium	glycine cation	DHMQDGOQFOQNFH-UHFFFAOYSA-O	InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p+1	76.07458	C2H6NO2	glycinium	[NH3+]CC(O)=O	NH3(+)-CH2-COOH	H2gly(+)				gmelin	323509;	;formula	C2H6NO2
chebi:126317				(6R,7S,8S)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C23H22N4O3	C1CC1C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=NC=CN=C5	VCUIMTGMOAETOU-VWPQPMDRSA-N	InChI=1S/C23H22N4O3/c28-14-20-22(17-7-5-16(6-8-17)4-3-15-1-2-15)19-12-26(13-21(29)27(19)20)23(30)18-11-24-9-10-25-18/h5-11,15,19-20,22,28H,1-2,12-14H2/t19-,20+,22-/m0/s1	402.447				lincs	LSM-37883;	;formula	C23H22N4O3
chebi:21440				N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonine		t(6)a	N-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}adenosine	C15H20N6O8	N6-Carbamoyl-L-threonyladenosine	N(6)-(N-Threonylcarbonyl)adenosine	C1(=NC=NC=2N(C=NC12)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO)NC(N[C@H](C(O)=O)[C@@H](C)O)=O	InChI=1S/C15H20N6O8/c1-5(23)7(14(26)27)19-15(28)20-11-8-12(17-3-16-11)21(4-18-8)13-10(25)9(24)6(2-22)29-13/h3-7,9-10,13,22-25H,2H2,1H3,(H,26,27)(H2,16,17,19,20,28)/t5-,6-,7+,9-,10-,13-/m1/s1	N-(Purin-6-ylcarbamoyl)-L-threonine riboside	N6-Carbamoylthreonyladenosine	N6-Threonylcarbamoyladenosine	UNUYMBPXEFMLNW-DWVDDHQFSA-N	412.355	T6a	N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]-L-threonine		chebi:36989		cas	24719-82-2;	;hmdb	HMDB41623;	;pmid	26215455	22378793	26337258	23258706	27302132	25578970	26516084	23945934;	;formula	C15H20N6O8;	;reaxys	23417855
chebi:114970				3-(4-methylphenyl)-N-phenyl-1-pyrrolidinecarboxamide		InChI=1S/C18H20N2O/c1-14-7-9-15(10-8-14)16-11-12-20(13-16)18(21)19-17-5-3-2-4-6-17/h2-10,16H,11-13H2,1H3,(H,19,21)	CC1=CC=C(C=C1)C2CCN(C2)C(=O)NC3=CC=CC=C3	AQAHUNCWGUYMGM-UHFFFAOYSA-N	C18H20N2O	280.365				lincs	LSM-26432;	;formula	C18H20N2O
chebi:57598				1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinolinium		InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/p+1	C[NH+]1CCc2ccccc2C1Cc1ccccc1	VKRKVLLLTIHDEF-UHFFFAOYSA-O	1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinolinium	238.34740	C17H20N				formula	C17H20N
chebi:45339				6-(4-\{(1S,2S)-2-amino-1-[(dimethylamino)carbonyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl\}phenyl)-1H-[1,2,4]triazolo[1,5-a]pyridin-4-ium		C22H25FN6O2	6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM	(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-[1,2,4]triazolo[1,5-a]pyridin-6-ylphenyl)butanamide	424.47154				pdbechem	S14;	;formula	C22H25FN6O2
chebi:81748				Ethoxysulfuron		C15H18N4O7S	InChI=1S/C15H18N4O7S/c1-4-25-10-7-5-6-8-11(10)26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h5-9H,4H2,1-3H3,(H2,16,17,18,19,20)	UWVKRNOCDUPIDM-UHFFFAOYSA-N	398.39100	CCOc1ccccc1OS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1		chebi:35618		cas	126801-58-9;	;kegg	C18440;	;formula	C15H18N4O7S
chebi:15986		chebi:8312	chebi:14859	chebi:13672		polynucleotide		C10H17O10PR2(C5H8O6PR)n	polynucleotides	Polynucleotide				kegg	C00419;	;formula	C10H17O10PR2(C5H8O6PR)n
chebi:27699		chebi:8304	chebi:26183		polygalacturonide		(C6H8O7)n	Polygalacturonide				kegg	C02579;	;formula	(C6H8O7)n
chebi:28890		chebi:14009	chebi:12434	chebi:23350	chebi:21474	chebi:7093	chebi:46031	chebi:12534		coenzyme B		HTP	N-(7-sulfanylheptanoyl)-L-threonine 3-(dihydrogen phosphate)	C[C@@H](OP(O)(O)=O)[C@H](NC(=O)CCCCCCS)C(O)=O	N-(7-Mercaptoheptanoyl)threonine 3-O-phosphate	N-(7-Mercaptoheptanoyl)threonine O3-phosphate	N-(7-sulfanylheptanoyl)-3-O-phosphono-L-threonine	7-mercaptoheptanoyl-O-phospho-L-threonine	N-(7-sulfanylheptanoyl)-3-phospho-L-threonine	MHTP	(2S,3R)-3-phosphonooxy-2-[(7-sulfanylheptanoyl)amino]butanoic acid	Coenzyme B	CoB	343.33468	C11H22NO7PS	InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t8-,10+/m1/s1	JBJSVEVEEGOEBZ-SCZZXKLOSA-N	7-thioheptanoyl-threonine O-phosphate	(2S,3R)-2-[(7-mercaptoheptanoyl)amino]-3-(phosphonooxy)butanoic acid	7-mercaptoheptanoylthreonine phosphate	N-(7-mercaptoheptanoyl)-L-threonine 3-O-phosphate				cas	104302-77-4;	;pdbechem	TP7;	;kegg	C04628;	;knapsack	C00000760;	;formula	C11H22NO7PS
chebi:28683		chebi:6148	chebi:24992		kynurenine		Kynurenine	2-amino-4-(2-aminophenyl)-4-oxobutanoic acid	InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)	C10H12N2O3	YGPSJZOEDVAXAB-UHFFFAOYSA-N	NC(CC(=O)c1ccccc1N)C(O)=O	208.21396		chebi:76224	chebi:83925		cas	343-65-7;	;kegg	C01718;	;pmid	16139256	22770225	17386621	19027117	14651996;	;formula	C10H12N2O3;	;reaxys	2697333
chebi:77719				sodium dihydrogen arsenate		AsH2NaO4	sodium dihydrogen arsenate	sodium arsenate	XCVRTGQHVBWRJB-UHFFFAOYSA-M	Arsenic acid, monosodium salt	InChI=1S/AsH3O4.Na/c2-1(3,4)5;/h(H3,2,3,4,5);/q;+1/p-1	Monosodium arsenate	[Na+].O[As](O)([O-])=O	163.92480	NAH2AcO4	Sodium dihydrogen orthoarsenate				cas	10103-60-3;	;reaxys	15106740;	;formula	AsH2NaO4
chebi:9369				swertiajaponin		InChI=1S/C22H24O11/c1-31-13-6-14-16(11(26)5-12(32-14)8-2-3-9(24)10(25)4-8)19(28)17(13)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,14-16,18,20-25,27-30H,7H2,1H3/t14?,15-,16?,18-,20+,21-,22+/m1/s1	UMWNGGYPGAHOPP-IBKWXVHQSA-N	7-O-methylisoorientin	464.41940	6-C-beta-D-glucopyranosyl-7-O-methylluteolin	COC1=CC2OC(=CC(=O)C2C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)c(O)c1	Leucanthoside	(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4a,8a-dihydro-4H-1-benzopyran-6-yl]-D-glucitol	C22H24O11		chebi:25401		kegg	C10187;	;hmdb	HMDB30569;	;formula	C22H24O11;	;lipid_maps_instance	LMPK12111030;	;cas	6980-25-2;	;pmid	23413560	25924520	5583807	19924037;	;knapsack	C00001102;	;reaxys	1360155
chebi:97677				2-[(3S,6aS,8R,10aS)-1-(2-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide		C25H27Cl2FN2O5	C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl	525.398	NLZWENHPOORBAO-VQDLLJBESA-N	InChI=1S/C25H27Cl2FN2O5/c26-19-7-5-15(9-20(19)27)11-29-24(32)10-17-6-8-22-23(35-17)14-34-13-16(31)12-30(22)25(33)18-3-1-2-4-21(18)28/h1-5,7,9,16-17,22-23,31H,6,8,10-14H2,(H,29,32)/t16-,17+,22-,23+/m0/s1				lincs	LSM-9056;	;formula	C25H27Cl2FN2O5
chebi:67774				Marilzallene, (rel)-		InChI=1S/C15H20BrClO2/c1-2-6-13-8-3-4-9-14(17)15(19-13)11-12(18)7-5-10-16/h2-4,6-7,10,12-15,18H,8-9,11H2,1H3/b4-3-,6-2+/t5?,12-,13-,14+,15+/m0/s1	C\\C=C\\[C@H]1C\\C=C/C[C@@H](Cl)[C@@H](C[C@@H](O)C=C=CBr)O1	C15H20BrClO2	rel-(2R,3S)-5-Bromo-1-{(2R,3R,5Z,8R)-3-chloro-8-[(1E)-1-propen-1-yl]-3,4,7,8-tetrahydro-2H-oxocin-2-yl}-3,4-pentadien-2-ol	UAKMIDIJYGIRKO-LFOVUXSZSA-N	347.67500				chemspider	27026674;	;pmid	21338119;	;formula	C15H20BrClO2
chebi:58148				L-homocitrulline zwitterion		NC(=O)NCCCC[C@H]([NH3+])C([O-])=O	XIGSAGMEBXLVJJ-YFKPBYRVSA-N	homocitrulline	(2S)-2-azaniumyl-6-(carbamoylamino)hexanoate	InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1	C7H15N3O3	189.21230				metacyc	CPD-161;	;formula	C7H15N3O3
chebi:112757				N-(2,5-dimethoxyphenyl)-4-(2,4-dimethyl-5-thiazolyl)-2-thiazolamine		InChI=1S/C16H17N3O2S2/c1-9-15(23-10(2)17-9)13-8-22-16(19-13)18-12-7-11(20-3)5-6-14(12)21-4/h5-8H,1-4H3,(H,18,19)	347.458	CC1=C(SC(=N1)C)C2=CSC(=N2)NC3=C(C=CC(=C3)OC)OC	UZPBLLFTUZJQMD-UHFFFAOYSA-N	C16H17N3O2S2		chebi:51681		lincs	LSM-24167;	;formula	C16H17N3O2S2
chebi:127307				LSM-38867		C[C@H]1CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C	GZBXCCCGVZBCNA-MFHCWRBVSA-N	C23H31N3O5	429.510	InChI=1S/C23H31N3O5/c1-15-13-26(3)23(28)18-7-5-6-16(12-24)21(18)30-14-20-19(29-4)9-8-17(31-20)10-11-25(2)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17+,19-,20+/m0/s1		chebi:24995		lincs	LSM-38867;	;formula	C23H31N3O5
chebi:123023				2-[(1S,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C24H30N4O5	InChI=1S/C24H30N4O5/c1-28(2)13-23(31)27-16-3-4-20-18(9-16)19-10-17(32-21(14-29)24(19)33-20)11-22(30)26-12-15-5-7-25-8-6-15/h3-9,17,19,21,24,29H,10-14H2,1-2H3,(H,26,30)(H,27,31)/t17-,19-,21-,24+/m0/s1	454.520	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=NC=C4	AXSMPGQCOGKKGU-JBIZMDSKSA-N		chebi:22475		lincs	LSM-34466;	;formula	C24H30N4O5
chebi:63800				4-hydroxydebrisoquin		NC(=N)N1CC(O)c2ccccc2C1	InChI=1S/C10H13N3O/c11-10(12)13-5-7-3-1-2-4-8(7)9(14)6-13/h1-4,9,14H,5-6H2,(H3,11,12)	191.22970	C10H13N3O	AKFURXZANOMQBD-UHFFFAOYSA-N	4-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboximidamide	3,4-dihydro-4-hydroxy-2(1H)-Isoquinolinecarboximidamide		chebi:35681		cas	59333-79-8;	;hmdb	HMDB06468;	;reaxys	1533392;	;formula	C10H13N3O
chebi:76164				lonazolac		lonazolacum	XVUQHFRQHBLHQD-UHFFFAOYSA-N	312.75000	lonazolac	lonazolaco	OC(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1	[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid	3-(p-Chlorophenyl)-1-phenylpyrazole-4-acetic acid	C17H13ClN2O2	InChI=1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)		chebi:25384		wikipedia	Lonazolac;	;kegg	D07265;	;formula	C17H13ClN2O2;	;cas	53808-88-1;	;patent	WO2008017903;	;pmid	9726694	358658	3539127	1878992	6533085	2750201	2308057	3864763	2370919
chebi:118849				2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]acetic acid		BRLNHSCHDPURAU-IACUBPJLSA-N	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)O	InChI=1S/C15H21NO6S/c1-10-2-5-12(6-3-10)23(20,21)16-13-7-4-11(8-15(18)19)22-14(13)9-17/h2-3,5-6,11,13-14,16-17H,4,7-9H2,1H3,(H,18,19)/t11-,13+,14+/m0/s1	C15H21NO6S	343.397				lincs	LSM-30298;	;formula	C15H21NO6S
chebi:32051				Premithramycinone		YGEWGLOEJMBKRL-NKTYFGPESA-N	Premithramycinone	C21H18O9	InChI=1S/C21H18O9/c1-7(22)13-17(26)18(30-2)11-5-9-3-8-4-10(23)6-12(24)14(8)16(25)15(9)20(28)21(11,29)19(13)27/h3-4,6,11,18,23-26,29H,5H2,1-2H3/t11-,18-,21+/m0/s1	414.363	CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(C)=O)=C1O				kegg	C12383;	;formula	C21H18O9
chebi:129827				3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		CN(C)C(=O)C1=CC=CC(=C1)C2=CC3=C(C=C2)N[C@H]([C@@H]4[C@H]3N(CC4)C(=O)COC)CO	InChI=1S/C24H29N3O4/c1-26(2)24(30)17-6-4-5-15(11-17)16-7-8-20-19(12-16)23-18(21(13-28)25-20)9-10-27(23)22(29)14-31-3/h4-8,11-12,18,21,23,25,28H,9-10,13-14H2,1-3H3/t18-,21+,23-/m1/s1	C24H29N3O4	423.506	GITVRLFUNGOERH-RZFNWQHOSA-N				lincs	LSM-41378;	;formula	C24H29N3O4
chebi:82541				Trichloroacetonitrile		ClC(Cl)(Cl)C#N	2,2,2-Trichloro-acetonitrile	144.38700	InChI=1S/C2Cl3N/c3-2(4,5)1-6	DRUIESSIVFYOMK-UHFFFAOYSA-N	C2Cl3N		chebi:80291		cas	545-06-2;	;kegg	C19535;	;formula	C2Cl3N
chebi:132564				phosphatidic acid 14:0		PA 14:0	Phosphatidic acid(14:0)	226.078	C17H33O8P	PA(14:0)	O(C(*)=O)C(COC(=O)*)COP(=O)(O)O		chebi:16337		formula	C17H33O8P
chebi:93713				4-(4-methoxyphenoxy)-2-(4-methylphenyl)-5-thiophen-2-yl-3-pyridazinone		390.457	XIKLKKFOIJDYRH-UHFFFAOYSA-N	C22H18N2O3S	InChI=1S/C22H18N2O3S/c1-15-5-7-16(8-6-15)24-22(25)21(19(14-23-24)20-4-3-13-28-20)27-18-11-9-17(26-2)10-12-18/h3-14H,1-2H3	CC1=CC=C(C=C1)N2C(=O)C(=C(C=N2)C3=CC=CS3)OC4=CC=C(C=C4)OC		chebi:35618		lincs	LSM-4204;	;formula	C22H18N2O3S
chebi:119991				LSM-31434		InChI=1S/C14H14N4O2/c1-9-12(6-15,7-16)13(8-17)10-4-2-3-5-14(10,19-9)20-11(13)18/h9-10,18H,2-5H2,1H3	270.287	C14H14N4O2	CC1C(C2(C3CCCCC3(O1)OC2=N)C#N)(C#N)C#N	RASWCAKLSZMKOI-UHFFFAOYSA-N				lincs	LSM-31434;	;formula	C14H14N4O2
chebi:130122				(2S)-2-[(4S,5S)-8-(1-cyclopentenyl)-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C26H35N3O4S/c1-19-15-29(20(2)18-30)34(31,32)26-11-10-23(22-8-4-5-9-22)13-24(26)33-25(19)17-28(3)16-21-7-6-12-27-14-21/h6-8,10-14,19-20,25,30H,4-5,9,15-18H2,1-3H3/t19-,20-,25+/m0/s1	C26H35N3O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)CC4=CN=CC=C4)[C@@H](C)CO	IHFFRSOEPCPNSF-ZYLNGJIFSA-N	485.641		chebi:35618		lincs	LSM-41672;	;formula	C26H35N3O4S
chebi:95986				LSM-7365		DRXNQUOVPOKVMH-YVHKJVDXSA-N	C25H31FN4O4	470.537	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)NC3=CC=C(C=C3)F)C)[C@H](C)CO	InChI=1S/C25H31FN4O4/c1-5-6-18-11-21-23(27-12-18)34-22(16(2)13-30(24(21)32)17(3)15-31)14-29(4)25(33)28-20-9-7-19(26)8-10-20/h5-12,16-17,22,31H,13-15H2,1-4H3,(H,28,33)/t16-,17-,22+/m1/s1				lincs	LSM-7365;	;formula	C25H31FN4O4
chebi:80758				Neomenthyl acetate		CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(C)=O	C12H22O2	198.30190	InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12+/m1/s1	XHXUANMFYXWVNG-USWWRNFRSA-N				kegg	C16825;	;formula	C12H22O2
chebi:107083				2-[4-(2-methoxyphenyl)-1-piperazinyl]-N-[4-(1-tetrazolyl)phenyl]acetamide		393.443	InChI=1S/C20H23N7O2/c1-29-19-5-3-2-4-18(19)26-12-10-25(11-13-26)14-20(28)22-16-6-8-17(9-7-16)27-15-21-23-24-27/h2-9,15H,10-14H2,1H3,(H,22,28)	COC1=CC=CC=C1N2CCN(CC2)CC(=O)NC3=CC=C(C=C3)N4C=NN=N4	C20H23N7O2	WIXNYRNPYLYCJE-UHFFFAOYSA-N				lincs	LSM-18437;	;formula	C20H23N7O2
chebi:71465				palmitoleoyl ethanolamide		CCCCCC\\C=C/CCCCCCCC(=O)NCCO	N-(9Z-hexadecenoyl)-ethanolamine	N-(9Z-hexadecenoyl) ethanolamine	C18H35NO2	WFRLANWAASSSFV-FPLPWBNLSA-N	297.47600	InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h7-8,20H,2-6,9-17H2,1H3,(H,19,21)/b8-7-	N-(2-hydroxyethyl)palmitoleylamide	(Z)-hexadec-9-enoyl ethanolamide	POEA	Palmitoleoyl-EA	(9Z)-N-(2-hydroxyethyl)hexadec-9-enamide		chebi:85282	chebi:15897		reaxys	14807297;	;hmdb	HMDB13648;	;pmid	21562563;	;formula	C18H35NO2;	;lipid_maps_instance	LMFA08040043
chebi:106367				1-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-phenylurea		C27H35N3O5S	513.651	InChI=1S/C27H35N3O5S/c1-19(2)11-12-22-13-14-26-24(15-22)35-25(20(3)16-30(21(4)18-31)36(26,33)34)17-29(5)27(32)28-23-9-7-6-8-10-23/h6-10,13-15,19-21,25,31H,16-18H2,1-5H3,(H,28,32)/t20-,21-,25-/m1/s1	GKCJFKOMNRYVJH-DNRQZRRGSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@H](C)CO				lincs	LSM-17726;	;formula	C27H35N3O5S
chebi:33697				ribonucleic acid		pentosenucleic acids	ribonucleic acids	Ribonukleinsaeure	ribose nucleic acid	RNA	yeast nucleic acid	ribonucleic acid	RNS		chebi:33696		cas	63231-63-0
chebi:86124				4-aminoazobenzene-3,4'-disulfonic acid		357.36200	4-(4-amino-3-sulfophenylazo)benzenesulfonic acid	C12H11N3O6S2	NSC 57606	2-amino-5-[(E)-(4-sulfophenyl)diazenyl]benzenesulfonic acid	Nc1ccc(cc1S(O)(=O)=O)\\N=N\\c1ccc(cc1)S(O)(=O)=O	DCYBHNIOTZBCFS-CCEZHUSRSA-N	InChI=1S/C12H11N3O6S2/c13-11-6-3-9(7-12(11)23(19,20)21)15-14-8-1-4-10(5-2-8)22(16,17)18/h1-7H,13H2,(H,16,17,18)(H,19,20,21)/b15-14+	4-amino-3,4'-disulfoazobenzene		chebi:50471	chebi:37793		cas	101-50-8;	;formula	C12H11N3O6S2
chebi:124582				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C30H48N4O5/c1-22-18-34(23(2)21-35)30(37)26-17-25(31-29(36)11-12-33-13-15-38-16-14-33)9-10-27(26)39-28(22)20-32(3)19-24-7-5-4-6-8-24/h9-10,17,22-24,28,35H,4-8,11-16,18-21H2,1-3H3,(H,31,36)/t22-,23-,28-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	544.727	ICTRKSOOJQUIHO-MVOZIGHISA-N	C30H48N4O5				lincs	LSM-36024;	;formula	C30H48N4O5
chebi:128456				1-[(1R)-1'-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-(dimethylamino)ethanone		OKMCXWQATARRSS-IBGZPJMESA-N	InChI=1S/C23H32N4O3/c1-25(2)10-20(29)27-14-23(12-26(13-23)9-15-4-5-15)21-17-7-6-16(30-3)8-18(17)24-22(21)19(27)11-28/h6-8,15,19,24,28H,4-5,9-14H2,1-3H3/t19-/m0/s1	CN(C)CC(=O)N1CC2(CN(C2)CC3CC3)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC	C23H32N4O3	412.526				lincs	LSM-40011;	;formula	C23H32N4O3
chebi:60487				adenosylcobinamide guanosyl diphosphate(1-)		[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc5c(N)ncnc15)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O	C68H95CoN21O21P2	adenosylcob(III)inamide-GDP	1663.49070	adenosine-GDP-cobinamide(1-)	InChI=1S/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t25-,28-,29-,30-,31+,33-,45-,46-,49-,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1	adenosylcobinamide-GDP(1-)	IQTYKHRKNGVJEO-RRMAJTJESA-K				formula	C68H95CoN21O21P2
chebi:105630				2-[5-(1-methyl-2-oxo-3-indolylidene)-4-oxo-2-sulfanylidene-3-thiazolidinyl]pentanedioic acid		CN1C2=CC=CC=C2C(=C3C(=O)N(C(=S)S3)C(CCC(=O)O)C(=O)O)C1=O	C17H14N2O6S2	InChI=1S/C17H14N2O6S2/c1-18-9-5-3-2-4-8(9)12(14(18)22)13-15(23)19(17(26)27-13)10(16(24)25)6-7-11(20)21/h2-5,10H,6-7H2,1H3,(H,20,21)(H,24,25)	DNTNVUFHTFVOQF-UHFFFAOYSA-N	406.436				lincs	LSM-16993;	;formula	C17H14N2O6S2
chebi:63193				N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide		InChI=1S/C13H20N2O2S2/c1-2-3-6-14-13(17)11(9-18)15-12(16)8-10-5-4-7-19-10/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1	300.44000	N-butyl-N(2)-(2-thienylacetyl)-L-cysteinamide	GCJJVIZHAMRYQK-NSHDSACASA-N	CCCCNC(=O)[C@H](CS)NC(=O)Cc1cccs1	C13H20N2O2S2		chebi:29347		pmid	21425867;	;formula	C13H20N2O2S2
chebi:28658		chebi:18694	chebi:349		(R)-norreticuline		FVEMXQCEJGGXJB-CQSZACIVSA-N	InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/t14-/m1/s1	(R)-Norreticuline	COc1ccc(C[C@H]2NCCc3cc(OC)c(O)cc23)cc1O	315.36368	N-Norreticuline	(1R)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol	(+)-norreticuline	C18H21NO4		chebi:46816		beilstein	4711682;	;kegg	C06516;	;formula	C18H21NO4
chebi:114791				4-chloro-3-(diethylsulfamoyl)-N-(2-nitrophenyl)benzamide		CCN(CC)S(=O)(=O)C1=C(C=CC(=C1)C(=O)NC2=CC=CC=C2[N+](=O)[O-])Cl	InChI=1S/C17H18ClN3O5S/c1-3-20(4-2)27(25,26)16-11-12(9-10-13(16)18)17(22)19-14-7-5-6-8-15(14)21(23)24/h5-11H,3-4H2,1-2H3,(H,19,22)	411.862	C17H18ClN3O5S	AJFAFMACKFUGBN-UHFFFAOYSA-N		chebi:22702		lincs	LSM-26253;	;formula	C17H18ClN3O5S
chebi:99990				N-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide		VKCFDPYGFDYBIC-IMWIBFENSA-N	484.602	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@@H](C)[C@H](CN(C)CC2=C(C=CC(=C2)F)F)OC)[C@@H](C)CO	InChI=1S/C24H34F2N2O4S/c1-17-6-9-22(10-7-17)33(30,31)28(19(3)16-29)13-18(2)24(32-5)15-27(4)14-20-12-21(25)8-11-23(20)26/h6-12,18-19,24,29H,13-16H2,1-5H3/t18-,19+,24+/m1/s1	C24H34F2N2O4S		chebi:35358		lincs	LSM-11369;	;formula	C24H34F2N2O4S
chebi:121174				1-(phenylmethyl)-N'-(2,4,6-trimethylphenyl)sulfonyl-4-piperidinecarbohydrazide		CC1=CC(=C(C(=C1)C)S(=O)(=O)NNC(=O)C2CCN(CC2)CC3=CC=CC=C3)C	415.551	InChI=1S/C22H29N3O3S/c1-16-13-17(2)21(18(3)14-16)29(27,28)24-23-22(26)20-9-11-25(12-10-20)15-19-7-5-4-6-8-19/h4-8,13-14,20,24H,9-12,15H2,1-3H3,(H,23,26)	SUOMPPQLAHWIBL-UHFFFAOYSA-N	C22H29N3O3S				lincs	LSM-32617;	;formula	C22H29N3O3S
chebi:93605				5-[4-[methyl-[(3-methyl-2-thiophenyl)methyl]amino]-6-quinazolinyl]-2-furancarboxylic acid ethyl ester		407.487	C22H21N3O3S	InChI=1S/C22H21N3O3S/c1-4-27-22(26)19-8-7-18(28-19)15-5-6-17-16(11-15)21(24-13-23-17)25(3)12-20-14(2)9-10-29-20/h5-11,13H,4,12H2,1-3H3	BPOJSXUQUUUPFU-UHFFFAOYSA-N	CCOC(=O)C1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3N(C)CC4=C(C=CS4)C				lincs	LSM-4063;	;formula	C22H21N3O3S
chebi:133137				pyflubumide		C25H31F6N3O3	N=1N(C(=C(C1C)C(=O)N(C2=CC=C(C(=C2)CC(C)C)C(OC)(C(F)(F)F)C(F)(F)F)C(=O)C(C)C)C)C	DZVWKNFPXMUIFA-UHFFFAOYSA-N	InChI=1S/C25H31F6N3O3/c1-13(2)11-17-12-18(9-10-19(17)23(37-8,24(26,27)28)25(29,30)31)34(21(35)14(3)4)22(36)20-15(5)32-33(7)16(20)6/h9-10,12-14H,11H2,1-8H3	535.523	N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3-isobutylphenyl]-N-isobutyryl-1,3,5-trimethyl-1H-pyrazole-4-carboxamide	1,3,5-trimethyl-N-(2-methyl-1-oxopropyl)-N-[3-(2-methylpropyl)-4-[2,2,2-trifluoro-1-methoxy-1-(trifluoromethyl)ethyl]phenyl]-1H-pyrazole-4-carboxamide	3'-isobutyl-N-isobutyryl-1,3,5-trimethyl-4'-[2,2,2-trifluoro-1-methoxy-1-(trifluoromethyl)ethyl]pyrazole-4-carboxanilide		chebi:35356	chebi:25698		cas	926914-55-8;	;patent	WO2007020986;	;pmid	26047107;	;formula	C25H31F6N3O3;	;reaxys	12834130
chebi:83019				(3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl sulfate		CC\\C=C/C\\C=C/C\\C=C/CCOS([O-])(=O)=O	(3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl sulfate	MRKQZIXMEQPHNQ-PDBXOOCHSA-M	259.34200	InChI=1S/C12H20O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h3-4,6-7,9-10H,2,5,8,11-12H2,1H3,(H,13,14,15)/p-1/b4-3-,7-6-,10-9-	C12H19O4S		chebi:58958		reaxys	10014404;	;formula	C12H19O4S
chebi:89389				PG(18:1(11Z)/18:3(9Z,12Z,15Z))		771.014	GPG(18:1/18:3)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	PG(18:1n7/18:3n3)	C42H75O10P	GPG(36:4)	QUMYVZXTAFJZPC-KEXKQFALSA-N	PG(18:1w7/18:3w3)	1-Vaccenoyl-2-alpha-linolenoyl-sn-glycero-3-phosphoglycerol	GPG(18:1n7/18:3n3)	GPG(18:1w7/18:3w3)	InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18,20,39-40,43-44H,3-5,7,9-11,16-17,19,21-38H2,1-2H3,(H,47,48)/b8-6-,14-12-,15-13-,20-18-/t39-,40+/m0/s1	Phosphatidylglycerol(18:1w7/18:3w3)	Phosphatidylglycerol(36:4)	PG(36:4)	Phosphatidylglycerol(18:1/18:3)	1-Vaccenoyl-2-a-linolenoyl-sn-glycero-3-phosphoglycerol	[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid	1-(11Z-Octadecenoyl)-2-(9Z,12Z,15Z-octadeatrienoyl)-sn-glycero-3-phospho-(1'-glycerol)	Phosphatidylglycerol(18:1n7/18:3n3)	PG(18:1/18:3)		chebi:17517		hmdb	HMDB10622;	;pmid	20671299;	;formula	C42H75O10P
chebi:65676				cratoxyarborenone F		1,6-dihydroxy-4-methoxy-9H-xanthen-9-one	COc1ccc(O)c2c1oc1cc(O)ccc1c2=O	1,6-dihydroxy-4-methoxyxanthone	ANQQUCRTGKYCDZ-UHFFFAOYSA-N	C14H10O5	InChI=1S/C14H10O5/c1-18-10-5-4-9(16)12-13(17)8-3-2-7(15)6-11(8)19-14(10)12/h2-6,15-16H,1H3	258.22620		chebi:35618	chebi:51149		pmid	11908969;	;formula	C14H10O5;	;reaxys	9064561
chebi:35128				(2S)-2-isopropylmalic acid		(2S)-2-Hydroxy-2-isopropylsuccinic acid	3-Carboxy-3-hydroxyisocaproate	(2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid	176.167	C7H12O5	(3S)-3-carboxy-3-hydroxy-4-methylpentanoic acid	InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1	(2S)-2-Isopropylmalate	3-Carboxy-3-hydroxy-4-methylpentanoate	2-Isopropylmalic acid	(2S)-2-hydroxy-2-isopropylsuccinic acid	(3S)-3-carboxy-3-hydroxyisocaproic acid	(S)-2-Hydroxy-2-(isopropyl)succinic acid	C(C(=O)O)[C@](C(=O)O)(O)C(C)C	BITYXLXUCSKTJS-ZETCQYMHSA-N		chebi:28635		kegg	C02504;	;hmdb	HMDB00402;	;formula	C7H12O5;	;lipid_maps_instance	LMFA01170083;	;cas	49601-06-1;	;reaxys	2085861;	;knapsack	C00019690
chebi:77008				1beta-glutathionylseleno-N-acetyl-D-galactosamine		GSSe-beta-GalNAc	selenosugar A	InChI=1S/C18H30N4O11SSe/c1-7(24)21-13-15(29)14(28)10(5-23)33-18(13)35-34-6-9(16(30)20-4-12(26)27)22-11(25)3-2-8(19)17(31)32/h8-10,13-15,18,23,28-29H,2-6,19H2,1H3,(H,20,30)(H,21,24)(H,22,25)(H,26,27)(H,31,32)/t8-,9-,10+,13+,14-,15+,18-/m0/s1	(2S)-5-({(2R)-3-({[(2S,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]selanyl}sulfanyl)-1-[(carboxymethyl)amino]-1-oxopropan-2-yl}amino)-2-amino-5-oxopentanoic acid	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1[Se]SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	GSSebGalNac	589.48000	C18H30N4O11SSe	HQOJMKFQHAKPHO-YOHQSKSESA-N				pmid	16600319;	;formula	C18H30N4O11SSe
chebi:65120				beta-D-GlcpNAc6S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		InChI=1S/C22H38N2O19S/c1-6(27)23-11-16(32)18(9(4-26)39-20(11)34)42-22-17(33)19(14(30)8(3-25)40-22)43-21-12(24-7(2)28)15(31)13(29)10(41-21)5-38-44(35,36)37/h8-22,25-26,29-34H,3-5H2,1-2H3,(H,23,27)(H,24,28)(H,35,36,37)/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19+,20-,21+,22+/m1/s1	WPBMSLVPSZDYOZ-XFZXOASTSA-N	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O	666.60400	N-acetyl-6-O-sulfo-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	(6SO3)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta	C22H38N2O19S	beta-D-GlcNAc6S-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc		chebi:37909		pmid	19443021;	;formula	C22H38N2O19S
chebi:39302				beta-cryolite		AlF6Na3		chebi:39290		gmelin	2035425;	;formula	AlF6Na3
chebi:112289				N,4-bis(3-pyridinyl)-2-thiazolamine		C1=CC(=CN=C1)C2=CSC(=N2)NC3=CN=CC=C3	C13H10N4S	XYSYDZGXMGECOQ-UHFFFAOYSA-N	InChI=1S/C13H10N4S/c1-3-10(7-14-5-1)12-9-18-13(17-12)16-11-4-2-6-15-8-11/h1-9H,(H,16,17)	254.312				lincs	LSM-23701;	;formula	C13H10N4S
chebi:130574				3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-(propan-2-ylamino)methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		531.688	InChI=1S/C28H45N5O5/c1-18(2)29-27(36)30-23-11-12-24-21(13-23)14-26(35)33(20(4)17-34)15-19(3)25(38-24)16-32(5)28(37)31-22-9-7-6-8-10-22/h11-13,18-20,22,25,34H,6-10,14-17H2,1-5H3,(H,31,37)(H2,29,30,36)/t19-,20+,25+/m0/s1	RCXZWUYRMIXVKB-WZOHSFFVSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	C28H45N5O5		chebi:35618		lincs	LSM-42123;	;formula	C28H45N5O5
chebi:65648				cochinchinone C		410.45960	C24H26O6	InChI=1S/C24H26O6/c1-13(2)9-10-23-20(27)22(28-5)11-14-19(26)18-15(25)7-6-8-16(18)29-24(14,23)17(12-22)21(3,4)30-23/h6-9,11,17,25H,10,12H2,1-5H3/t17-,22-,23-,24+/m0/s1	(1R,3aS,5R,12aS)-8-hydroxy-5-methoxy-3,3-dimethyl-1-(3-methylbut-2-en-1-yl)-3,3a,4,5-tetrahydro-7H-1,5-methanofuro[3,4-d]xanthene-7,13-dione	[H][C@@]12C[C@@]3(OC)C=C4C(=O)c5c(O)cccc5O[C@@]14[C@@](CC=C(C)C)(OC2(C)C)C3=O	XWFNYKWKDWAAMZ-OWYCYUENSA-N		chebi:3992	chebi:37407		pmid	16651783	16310231;	;formula	C24H26O6;	;reaxys	10389050
chebi:72608				13-HDoHE		344.489	(4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosa-4,7,10,14,16,19-hexaenoic acid	13-hydroxy-4Z,7Z,10Z,14E,16Z,19Z-docosahexaenoic acid	13-HDoHE	C22H32O3	InChI=1S/C22H32O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+	SEVOKGDVLLIUMT-SKSHMZPZSA-N	C(C(O)=O)C/C=C\\C/C=C\\C/C=C\\CC(/C=C/C=C\\C/C=C\\CC)O		chebi:72790		reaxys	14339383;	;pmid	12391014;	;formula	C22H32O3;	;lipid_maps_instance	LMFA04000029
chebi:127839				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		InChI=1S/C32H39N3O5/c1-22-18-35(23(2)21-36)32(38)28-17-26(33-31(37)16-24-8-6-5-7-9-24)12-15-29(28)40-30(22)20-34(3)19-25-10-13-27(39-4)14-11-25/h5-15,17,22-23,30,36H,16,18-21H2,1-4H3,(H,33,37)/t22-,23+,30-/m1/s1	RZTDCHBKGWJHSA-DUELTEGESA-N	545.670	C32H39N3O5	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO		chebi:22160		lincs	LSM-39395;	;formula	C32H39N3O5
chebi:1665				3-sulfinylpyruvic acid		C3H4O5S	2-oxo-3-sulfinopropanoic acid	3-Sulfinylpyruvate	JXYLQEMXCAAMOL-UHFFFAOYSA-N	3-Sulfinopyruvate	152.12600	InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)	OC(=O)C(=O)CS(O)=O		chebi:37783	chebi:35910	chebi:33576		kegg	C05527;	;formula	C3H4O5S
chebi:125308				LSM-36779		IRRONVDGWKKBLQ-AIBWNMTMSA-N	C25H34N4O3S	CC(=O)CCCCC[C@@H](C(=O)NC1CCCCN1C)C(=O)NC2=NC(=CS2)C3=CC=CC=C3	470.629	InChI=1S/C25H34N4O3S/c1-18(30)11-5-3-8-14-20(23(31)27-22-15-9-10-16-29(22)2)24(32)28-25-26-21(17-33-25)19-12-6-4-7-13-19/h4,6-7,12-13,17,20,22H,3,5,8-11,14-16H2,1-2H3,(H,27,31)(H,26,28,32)/t20-,22?/m0/s1				lincs	LSM-36779;	;formula	C25H34N4O3S
chebi:48288				7,9-bis(4-bromophenyl)-8H-cyclopenta[a]acenaphthylen-8-one		CEYNACNUOSVFJH-UHFFFAOYSA-N	C27H14Br2O	514.20746	7,9-Bis-(4-bromo-phenyl)-cyclopenta[a]acenaphthylen-8-on	Brc1ccc(cc1)-c1c2c3cccc4cccc(c2c(-c2ccc(Br)cc2)c1=O)c34	InChI=1S/C27H14Br2O/c28-18-11-7-16(8-12-18)23-25-20-5-1-3-15-4-2-6-21(22(15)20)26(25)24(27(23)30)17-9-13-19(29)14-10-17/h1-14H		chebi:3992		patent	WO2006114364;	;formula	C27H14Br2O
chebi:74933				1-(gamma-linolenoyl)-sn-glycero-3-phosphate		C21H37O7P	(6Z,9Z,12Z)-octadecatrienoyl-sn-glycero-3-phosphate	CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(=O)OC[C@@H](O)COP(O)(O)=O	KWFUSJZUJLGPTO-ZJVPVJIZSA-N	PA(18:3(6Z,9Z,12Z)/0:0)	1-(6Z,9Z,12Z-octadecatrienoyl)-glycero-3-phosphate	432.48800	(2R)-2-hydroxy-3-(phosphonooxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate	InChI=1S/C21H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10,12-13,20,22H,2-5,8,11,14-19H2,1H3,(H2,24,25,26)/b7-6-,10-9-,13-12-/t20-/m1/s1		chebi:29089		formula	C21H37O7P;	;lipid_maps_instance	LMGP10050023
chebi:78109				1-decyl-sn-glycero-3-phosphocholine		397.48710	(2R)-2-hydroxy-3-(decyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	1-O-decyl-sn-glycero-3-phosphocholine	ZZHOJTIIWHVSBP-GOSISDBHSA-N	CCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C	C18H40NO6P	InChI=1S/C18H40NO6P/c1-5-6-7-8-9-10-11-12-14-23-16-18(20)17-25-26(21,22)24-15-13-19(2,3)4/h18,20H,5-17H2,1-4H3/t18-/m1/s1		chebi:30909		pmid	10504265;	;formula	C18H40NO6P
chebi:71654				versicolorone		versicolorones		chebi:25830		pmid	15933021	19211038	12513978;	;formula	
chebi:34550				BMS-268770		CC(C)(C)c1cnc(CSc2cnc(NC(=O)Cc3ccc(CNC(CO)CO)cc3)s2)o1	BMS-268770	FDWQSLRDIBRKEI-UHFFFAOYSA-N	490.642	InChI=1S/C23H30N4O4S2/c1-23(2,3)18-10-25-20(31-18)14-32-21-11-26-22(33-21)27-19(30)8-15-4-6-16(7-5-15)9-24-17(12-28)13-29/h4-7,10-11,17,24,28-29H,8-9,12-14H2,1-3H3,(H,26,27,30)	C23H30N4O4S2		chebi:22160		kegg	C14123;	;formula	C23H30N4O4S2
chebi:71408				3-hydroxyoctadecanoyl-CoA(4-)		WZMAIEGYXCOYSH-FWBOWLIOSA-J	3-hydroxystearoyl-coenzyme A(4-)	3-hydroxyoctadecanoyl-coenzyme A(4-)	InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t27?,28-,32-,33-,34+,38-/m1/s1	CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C39H66N7O18P3S	3-hydroxystearoyl-CoA(4-)	1045.96400	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	3-hydroxyoctadecanoyl-CoA		chebi:84948	chebi:65102		formula	C39H66N7O18P3S
chebi:127004				N-(2-aminophenyl)-4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		714.853	C42H46N6O5	InChI=1S/C42H46N6O5/c1-27-23-48(28(2)26-49)40(50)22-32-21-33(44-42(52)46-36-14-8-10-30-9-4-5-11-34(30)36)19-20-38(32)53-39(27)25-47(3)24-29-15-17-31(18-16-29)41(51)45-37-13-7-6-12-35(37)43/h4-21,27-28,39,49H,22-26,43H2,1-3H3,(H,45,51)(H2,44,46,52)/t27-,28-,39-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)CC5=CC=C(C=C5)C(=O)NC6=CC=CC=C6N)[C@@H](C)CO	CDIQXANOTLSTIU-CAMFVRPXSA-N		chebi:22702		lincs	LSM-38567;	;formula	C42H46N6O5
chebi:37642				(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA		(25R)-THCA-CoA	InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1	[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C	MNYDLIUNNOCPHG-FJWDCHQMSA-N	(25R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA	1200.17126	(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA	C48H80N7O20P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	(25R)-3,7,12-trihydroxycoprostanoyl-CoA		chebi:15493		beilstein	8185530;	;kegg	C15613;	;formula	C48H80N7O20P3S
chebi:100863				[(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(1-cyclopentenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone		InChI=1S/C30H40N4O3S/c1-30(2,3)38(37)34-20-24-19-25(29(36)33-15-13-32(4)14-16-33)31-28(27(24)26(34)12-17-35)23-11-7-10-22(18-23)21-8-5-6-9-21/h7-8,10-11,18-19,26,35H,5-6,9,12-17,20H2,1-4H3/t26-,38-/m0/s1	536.731	C30H40N4O3S	VSPYGNDYHLSTDT-WTMVGVENSA-N	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC(=CC=C3)C4=CCCC4)C(=O)N5CCN(CC5)C				lincs	LSM-12237;	;formula	C30H40N4O3S
chebi:110906				1-(3,5-dimethyl-4-isoxazolyl)-3-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C28H43N5O6/c1-17-15-33(18(2)16-34)27(35)23-13-22(30-28(36)31-26-20(4)32-39-21(26)5)10-11-24(23)38-19(3)9-7-8-12-37-25(17)14-29-6/h10-11,13,17-19,25,29,34H,7-9,12,14-16H2,1-6H3,(H2,30,31,36)/t17-,18-,19-,25+/m0/s1	C28H43N5O6	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CNC	OIOMLIQJBPNRTR-WSZYKNRRSA-N	545.672		chebi:24995		lincs	LSM-22350;	;formula	C28H43N5O6
chebi:94472				(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid		InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19+,20+,21+,23+,24-/m1/s1	C24H40O3	376.574	SMEROWZSTRWXGI-JKTPOEMPSA-N	C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C		chebi:3098		lincs	LSM-5223;	;formula	C24H40O3
chebi:90186				laccaic acid A		537.430	IHLWXZNPOVMUFQ-UHFFFAOYSA-N	C26H19NO12	7-[5-(2-acetamidoethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid	InChI=1S/C26H19NO12/c1-8(28)27-5-4-9-2-3-12(29)10(6-9)15-22(33)19-18(24(35)23(15)34)20(31)11-7-13(30)16(25(36)37)17(26(38)39)14(11)21(19)32/h2-3,6-7,29-30,33-35H,4-5H2,1H3,(H,27,28)(H,36,37)(H,38,39)	C=1(C(=C2C(C3=C(C=C(O)C(C(O)=O)=C3C(=O)O)C(C2=C(O)C1O)=O)=O)O)C=4C(=CC=C(C4)CCNC(=O)C)O		chebi:36145	chebi:37496	chebi:27856		cas	15979-35-8;	;reaxys	2715209;	;formula	C26H19NO12;	;pmid	23839987	12092412	23295218
chebi:130352				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1S)-1-phenylethyl]acetamide		JNSFRWOELQVFNZ-JKQNWLLZSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3CC4=CC=C(C=C4)C(F)(F)F)O	C27H33F3N2O4	506.558	InChI=1S/C27H33F3N2O4/c1-18(20-5-3-2-4-6-20)31-26(34)13-23-11-12-24-25(36-23)17-35-16-22(33)15-32(24)14-19-7-9-21(10-8-19)27(28,29)30/h2-10,18,22-25,33H,11-17H2,1H3,(H,31,34)/t18-,22+,23+,24-,25+/m0/s1				lincs	LSM-41901;	;formula	C27H33F3N2O4
chebi:6449				Liatrin		PVBVYSOUXOHMEA-ACUBEUJWSA-N	Liatrin	InChI=1S/C22H26O8/c1-6-15(11-27-14(4)23)20(25)29-17-10-21(5)7-8-22(26,30-21)12(2)9-16-18(17)13(3)19(24)28-16/h6-9,16-18,26H,3,10-11H2,1-2,4-5H3/b12-9-,15-6-/t16-,17-,18+,21+,22-/m1/s1	C\\C=C(\\COC(C)=O)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C=C2)\\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12	C22H26O8	418.438		chebi:35748		cas	34175-79-6;	;kegg	C09493;	;knapsack	C00003315;	;formula	C22H26O8
chebi:67210				beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-)		C76H125NO26P2	beta-D-Galf-(1->5)-beta-D-Galf-rhamnosyl-N-acetylglucosaminyl-decaprenyl diphosphate	[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CCC=C(C)C)[C@@H]4NC(C)=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO	beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-diphospho-trans,octacis-decaprenol	InChI=1S/C76H127NO26P2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)41-42-94-104(90,91)103-105(92,93)102-73-61(77-57(13)81)72(62(83)59(44-79)96-73)101-74-66(87)63(84)69(56(12)95-74)98-76-68(89)65(86)71(100-76)60(45-80)97-75-67(88)64(85)70(99-75)58(82)43-78/h23,25,27,29,31,33,35,37,39,41,56,58-76,78-80,82-89H,14-22,24,26,28,30,32,34,36,38,40,42-45H2,1-13H3,(H,77,81)(H,90,91)(H,92,93)/p-2/b47-25+,48-27-,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-/t56-,58+,59+,60+,61+,62+,63-,64+,65+,66+,67+,68+,69-,70-,71-,72+,73+,74-,75+,76+/m0/s1	beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-1-diphospho-trans,octacis-decaprenol(2-)	RUVOVZNNKIXXAL-ZVNAIUDSSA-L	1530.74430	beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}phosphinato)oxy]phosphinato}-2-deoxy-alpha-D-glucopyranose	beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}phosphinato)oxy]phosphinato}-2-deoxy-alpha-D-glucopyranose				metacyc	CPD-12030;	;formula	C76H125NO26P2;	;pmid	18055597	16952951
chebi:59585				clondronate(2-)		ACSIXWWBWUQEHA-UHFFFAOYSA-L	clodronate dianion	CH2Cl2O6P2	dichloromethylenebisphosphonate	dichloromethylene-1,1-bis(hydrogen phosphate)	242.87700	(dichloromethanediyl)bis[hydrogen (phosphonate)]	OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O	InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)/p-2	clodronate				beilstein	5816842;	;formula	CH2Cl2O6P2
chebi:92560				5,6-bis(4-fluoroanilino)isoindole-1,3-dione		RONQPWQYDRPRGG-UHFFFAOYSA-N	C1=CC(=CC=C1NC2=C(C=C3C(=C2)C(=O)NC3=O)NC4=CC=C(C=C4)F)F	InChI=1S/C20H13F2N3O2/c21-11-1-5-13(6-2-11)23-17-9-15-16(20(27)25-19(15)26)10-18(17)24-14-7-3-12(22)4-8-14/h1-10,23-24H,(H,25,26,27)	365.334	C20H13F2N3O2		chebi:82851		lincs	LSM-2701;	;formula	C20H13F2N3O2
chebi:88353				bryostatin 1		C/1(\\C[C@H]2O[C@@H](C1)C[C@]3(C([C@H](C[C@@H](C[C@H](CC(O[C@@H]([C@@H](C)O)C[C@@]4(C\\C(\\[C@@H]([C@](C(C=C2)(C)C)(O4)O)OC(/C=C/C=C/CCC)=O)=C/C(OC)=O)[H])=O)O)O3)OC(C)=O)(C)C)O)=C\\C(OC)=O	(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-(acetyloxy)-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1(3,7).1(11,15)]nonacos-8-en-12-yl (2E,4E)-octa-2,4-dienoate	InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1	bryostatin-1	MJQUEDHRCUIRLF-TVIXENOKSA-N	C47H68O17	905.034		chebi:51702	chebi:25248	chebi:3200	chebi:47622	chebi:59780		kegg	C05149;	;formula	C47H68O17;	;cas	83314-01-6;	;pmid	24677503	9225066	24291721	25301233	8477194	14735696	22539107	9195893	20354984	16834754	25299527	10502742	25523423	25472878	25808573;	;knapsack	C00038654;	;reaxys	4349157
chebi:64157				imetit(2+)		172.25100	PEHSVUKQDJULKE-UHFFFAOYSA-P	[H+].[H+].NC(=N)SCCc1c[nH]cn1	imetit dication	InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)/p+2	C6H12N4S				formula	C6H12N4S
chebi:117452				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		InChI=1S/C17H24N2O6S/c1-19(2)16(21)8-11-7-13-12-6-10(18-26(3,22)23)4-5-14(12)25-17(13)15(9-20)24-11/h4-6,11,13,15,17-18,20H,7-9H2,1-3H3/t11-,13-,15-,17+/m1/s1	384.449	CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	ILXKPNUBZXTBRO-MDRZDLKXSA-N	C17H24N2O6S		chebi:35358		lincs	LSM-28901;	;formula	C17H24N2O6S
chebi:51708				diatomic boron		B2				formula	B2
chebi:52360		chebi:44732	chebi:52319		1,2-dioleoyl-sn-glycero-3-phosphocholine(1+)		C44H85NO8P	Dioleoyl phosphatidylcholine	1,2-dioleoyl-L-alpha-phosphatidylcholine	SNKAWJBJQDLSFF-NVKMUCNASA-O	1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE	(7R,18Z)-4-hydroxy-N,N,N-trimethyl-7-[(9Z)-octadec-9-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide	dioleoyllecithin	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC	787.12140	PC(18:1/18:1)	1,2-Dioleoyl-L-alpha-lecithin	InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1	DOPC		chebi:16110		beilstein	4116727;	;pdbechem	PCW;	;pmid	1602135	10936025;	;formula	C44H85NO8P	787.12140;	;lipid_maps_instance	LMGP01010890
chebi:108170				1-(4-chlorophenyl)-3-[5-[(4-chlorophenyl)methylthio]-1,3,4-thiadiazol-2-yl]urea		KWFAQDZOQHTQRN-UHFFFAOYSA-N	C16H12Cl2N4OS2	C1=CC(=CC=C1CSC2=NN=C(S2)NC(=O)NC3=CC=C(C=C3)Cl)Cl	411.331	InChI=1S/C16H12Cl2N4OS2/c17-11-3-1-10(2-4-11)9-24-16-22-21-15(25-16)20-14(23)19-13-7-5-12(18)6-8-13/h1-8H,9H2,(H2,19,20,21,23)				lincs	LSM-19547;	;formula	C16H12Cl2N4OS2
chebi:93547				[4-[2-(4-methoxyphenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-phenylmethanone		ATOGEGSDNGEMHT-UHFFFAOYSA-N	InChI=1S/C30H27N5O2/c1-37-25-14-12-23(13-15-25)27-20-28-31-26(22-8-4-2-5-9-22)21-29(35(28)32-27)33-16-18-34(19-17-33)30(36)24-10-6-3-7-11-24/h2-15,20-21H,16-19H2,1H3	C30H27N5O2	489.569	COC1=CC=C(C=C1)C2=NN3C(=C2)N=C(C=C3N4CCN(CC4)C(=O)C5=CC=CC=C5)C6=CC=CC=C6				lincs	LSM-3981;	;formula	C30H27N5O2
chebi:474053		chebi:3482		cefazolin		cefazoline	Cephamezine	C14H14N8O4S3	Cefamezin	CEZ	Cephazoline	InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1	[C@]12(N(C(=C(CS1)CSC3=NN=C(S3)C)C(=O)O)C([C@H]2NC(=O)CN4C=NN=N4)=O)[H]	(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	cefazolin	cefazolina	454.511	Cephazolidin	MLYYVTUWGNIJIB-BXKDBHETSA-N	Cephazolin	cefazolinum	3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-3,4-didehydrocepham-4-carboxylic acid		chebi:23066		wikipedia	Cefazolin;	;beilstein	4169371;	;lincs	LSM-34744;	;kegg	C06880	D02299;	;hmdb	HMDB15422;	;formula	C14H14N8O4S3;	;patent	US3516997;	;cas	25953-19-9;	;drugbank	DB01327;	;pmid	12569987	23702270	2083978	22011388	6176550	24462449;	;reaxys	4169371
chebi:69123				2,3-dihydro-3beta-O-sulfate withaferin A		C28H40O10S	DVTZXBWRHRFDEE-WQWZRYHASA-N	(3beta,4beta,5beta,6beta,22R)-4,27-dihydroxy-1,26-dioxo-5,6:22,26-diepoxyergost-24-en-3-yl hydrogen sulfate	568.67600	C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)[C@H](CC(=O)[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O)[C@H]1CC(C)=C(CO)C(=O)O1	InChI=1S/C28H40O10S/c1-13-9-20(36-25(32)16(13)12-29)14(2)17-5-6-18-15-10-23-28(37-23)24(31)21(38-39(33,34)35)11-22(30)27(28,4)19(15)7-8-26(17,18)3/h14-15,17-21,23-24,29,31H,5-12H2,1-4H3,(H,33,34,35)/t14-,15-,17+,18-,19-,20+,21-,23+,24-,26+,27-,28-/m0/s1		chebi:15734	chebi:32955	chebi:16158	chebi:74716	chebi:18946		reaxys	19306316;	;formula	C28H40O10S;	;pmid	22098611
chebi:17770		chebi:630	chebi:19047	chebi:11260		1-hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone		1-hydroxy-2-(beta-D-glucopyranosyloxy)-9,10-anthraquinone	2-(beta-D-glucopyranosyloxy)-1-hydroxy-9,10-anthracenedione	LPUCQUKLBVSNAF-UJXPUUNTSA-N	InChI=1S/C20H18O9/c21-7-12-17(25)18(26)19(27)20(29-12)28-11-6-5-10-13(16(11)24)15(23)9-4-2-1-3-8(9)14(10)22/h1-6,12,17-21,24-27H,7H2/t12-,17-,18+,19-,20-/m1/s1	402.35152	C20H18O9	OC[C@H]1O[C@@H](Oc2ccc3C(=O)c4ccccc4C(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O	1,2-dihydroxy-9,10-anthraquinone 2-O-beta-D-glucopyranoside	2-alizarin-beta-D-glucoside	1-hydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl beta-D-glucopyranoside	1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone	alizarin-2-beta-D-glucopyranoside		chebi:22798	chebi:37483		beilstein	59007;	;cas	31297-82-2;	;kegg	C04719;	;formula	C20H18O9
chebi:98915				(2S,3S,4S)-1-(5-ethyl-2-thiazolyl)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		IQRVCTXELZIWDH-NJYVYQBISA-N	InChI=1S/C22H20FN3OS/c1-2-18-12-25-22(28-18)26-19(11-24)21(20(26)13-27)15-8-6-14(7-9-15)16-4-3-5-17(23)10-16/h3-10,12,19-21,27H,2,13H2,1H3/t19-,20-,21+/m1/s1	393.479	C22H20FN3OS	CCC1=CN=C(S1)N2[C@@H]([C@H]([C@H]2C#N)C3=CC=C(C=C3)C4=CC(=CC=C4)F)CO				lincs	LSM-10294;	;formula	C22H20FN3OS
chebi:32971		chebi:19870	chebi:31090		3,4,6-trichlorocatechol		3,4,6-Trichlorocatechol	3,4,6-trichlorobenzene-1,2-diol	C6H3Cl3O2	3,4,6-trichloropyrocatechol	LZHZRJKVYOHNTJ-UHFFFAOYSA-N	InChI=1S/C6H3Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,10-11H	Oc1c(Cl)cc(Cl)c(Cl)c1O	3,4,6-trichloro-1,2-benzenediol	213.44492		chebi:27097		cas	32139-72-3;	;beilstein	2261080;	;kegg	C12831;	;formula	C6H3Cl3O2;	;um-bbd_compid	c0485
chebi:39303				alpha-cryolite		AlF6Na3		chebi:39290		gmelin	845155;	;formula	AlF6Na3
chebi:125553				3,5-diamino-N-[amino-[(3,4-dichlorophenyl)methylimino]methyl]-6-chloro-2-pyrazinecarboxamide		C1=CC(=C(C=C1CN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N)Cl)Cl	OSHKWEFWXCCNJR-UHFFFAOYSA-N	InChI=1S/C13H12Cl3N7O/c14-6-2-1-5(3-7(6)15)4-20-13(19)23-12(24)8-10(17)22-11(18)9(16)21-8/h1-3H,4H2,(H4,17,18,22)(H3,19,20,23,24)	388.640	C13H12Cl3N7O		chebi:37622		lincs	LSM-37077;	;formula	C13H12Cl3N7O
chebi:100905				1-[(2R,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2-methoxyphenyl)urea		COC1=CC=CC=C1NC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCN3C=C(N=N3)C4(CCCC4)O	459.540	InChI=1S/C23H33N5O5/c1-32-19-7-3-2-6-17(19)24-22(30)25-18-9-8-16(33-20(18)15-29)10-13-28-14-21(26-27-28)23(31)11-4-5-12-23/h2-3,6-7,14,16,18,20,29,31H,4-5,8-13,15H2,1H3,(H2,24,25,30)/t16-,18+,20+/m1/s1	C23H33N5O5	OLUPXTRBOWIZHH-KPFFTGBYSA-N				lincs	LSM-12279;	;formula	C23H33N5O5
chebi:119891				N-(3-chlorophenyl)-4-(9H-fluoren-9-yl)-1-piperazinecarboxamide		C1CN(CCN1C2C3=CC=CC=C3C4=CC=CC=C24)C(=O)NC5=CC(=CC=C5)Cl	C24H22ClN3O	InChI=1S/C24H22ClN3O/c25-17-6-5-7-18(16-17)26-24(29)28-14-12-27(13-15-28)23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-11,16,23H,12-15H2,(H,26,29)	WQVCTQFONPCJLZ-UHFFFAOYSA-N	403.905				lincs	LSM-31335;	;formula	C24H22ClN3O
chebi:108708				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		389.489	DLUYSMSGKJYNFL-CKFHNAJUSA-N	C21H31N3O4	InChI=1S/C21H31N3O4/c1-13-11-24(14(2)12-25)20(26)9-16-8-17(23-21(27)15-4-5-15)6-7-18(16)28-19(13)10-22-3/h6-8,13-15,19,22,25H,4-5,9-12H2,1-3H3,(H,23,27)/t13-,14-,19+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CNC)[C@@H](C)CO				lincs	LSM-20107;	;formula	C21H31N3O4
chebi:133597				leukotriene C3		C30H47N3O9S	C(=C\\CCCCCCCC)\\C=C\\C=C\\[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(NCC(=O)[O-])=O	InChI=1S/C30H49N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h9-13,16,22-25,34H,2-8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/p-2/b10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1	AIJDQMYBRDJHHT-ABAXQOPJSA-L	625.776				pmid	6780563	6116705;	;formula	C30H47N3O9S
chebi:118583				2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		VZQKOZAJNGTVKC-FRYIKTPZSA-N	C22H33N3O5	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	InChI=1S/C22H33N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-6,16,18-20,26H,7-15H2,1H3,(H,23,27)(H,24,28)/t16-,18-,19-,20+/m0/s1	419.515		chebi:22475		lincs	LSM-30032;	;formula	C22H33N3O5
chebi:129278				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide		724.833	InChI=1S/C35H47F3N4O7S/c1-22-18-42(23(2)21-43)34(44)30-17-29(40-50(45,46)33-25(4)39-49-26(33)5)14-15-31(30)48-24(3)9-7-8-16-47-32(22)20-41(6)19-27-10-12-28(13-11-27)35(36,37)38/h10-15,17,22-24,32,40,43H,7-9,16,18-21H2,1-6H3/t22-,23+,24+,32+/m0/s1	CBAAPWVHONFTKW-OBFUEJMCSA-N	C35H47F3N4O7S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F		chebi:24995		lincs	LSM-40829;	;formula	C35H47F3N4O7S
chebi:71540				isoheptadecanoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(15-methylhexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	AZUNRVWJJVHLJB-DUPKZGIXSA-N	CC(C)CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	isoheptadecanoyl-coenzyme A	InChI=1S/C38H68N7O17P3S/c1-26(2)16-14-12-10-8-6-5-7-9-11-13-15-17-29(47)66-21-20-40-28(46)18-19-41-36(50)33(49)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-32(61-63(51,52)53)31(48)37(60-27)45-25-44-30-34(39)42-24-43-35(30)45/h24-27,31-33,37,48-49H,5-23H2,1-4H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t27-,31-,32-,33+,37-/m1/s1	C38H68N7O17P3S	15-methylhexadecanoyl-CoA	15-methylhexadecanoyl-coenzyme A	1019.97000		chebi:33184	chebi:85348	chebi:25271		formula	C38H68N7O17P3S
chebi:113952				LSM-25384		439.508	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO	YMXRISRBAYOBDY-YRNRMSPPSA-N	InChI=1S/C23H29N5O4/c1-5-6-17-9-18-21(26-10-17)32-20(15(2)12-28(22(18)30)16(3)14-29)13-27(4)23(31)19-11-24-7-8-25-19/h5-11,15-16,20,29H,12-14H2,1-4H3/t15-,16+,20-/m0/s1	C23H29N5O4		chebi:37622		lincs	LSM-25384;	;formula	C23H29N5O4
chebi:55529				(R)-indole-3-lactate		XGILAAMKEQUXLS-SNVBAGLBSA-M	(2R)-2-hydroxy-3-(1H-indol-3-yl)propanoate	O[C@H](Cc1c[nH]c2ccccc12)C([O-])=O	C11H10NO3	204.20200	InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/p-1/t10-/m1/s1		chebi:36059		formula	C11H10NO3
chebi:62444				soyasapogenol E		[H][C@@]12CC(C)(C)CC(=O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C	456.70030	InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21+,22+,23-,26+,27-,28+,29+,30+/m0/s1	soyasapogenol E	C30H48O3	FNRBOAGVUNHDIL-LMZUXBMISA-N	(3beta)-3,24-dihydroxyolean-12-en-22-one	soyasapogenol-E		chebi:3992		kegg	C17420;	;formula	C30H48O3;	;cas	6750-59-0;	;reaxys	5774990;	;metacyc	CPD-9482;	;pmid	10919372	12172845
chebi:67898				orsellinic acid methyl ester		InChI=1S/C9H10O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4,10-11H,1-2H3	Methyl 4,6-dihydroxy-2-methylbenzoate	Benzoic acid, 2,4-dihydroxy-6-methyl-, methyl ester	C9H10O4	182.17330	COC(=O)c1c(C)cc(O)cc1O	NCCWCZLEACWJIN-UHFFFAOYSA-N		chebi:24676		pmid	21443171;	;formula	C9H10O4
chebi:81051				Cycleanine		C38H42N2O6	InChI=1S/C38H42N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-7-11-28(12-8-23)46-38-34-26(22-32(42-4)36(38)44-6)16-18-40(2)30(34)20-24-9-13-27(45-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3/t29-,30-/m1/s1	ANOXEUSGZWSCQL-LOYHVIPDSA-N	622.74990	COc1cc2CCN(C)[C@@H]3Cc4ccc(Oc5c(OC)c(OC)cc6CCN(C)[C@H](Cc7ccc(Oc(c1OC)c23)cc7)c56)cc4				cas	518-94-5;	;kegg	C17387;	;formula	C38H42N2O6
chebi:75224				metavanadate		O3V	[O-][V](=O)=O	InChI=1S/3O.V/q;;-1;	98.93970	ALTWGIIQPLQAAM-UHFFFAOYSA-N	trioxovanadate	oxido(dioxo)vanadium	vanadate(V)	VO3(1-)				reaxys	3929755;	;formula	O3V
chebi:73415				Asn-Trp-Cys-His		L-asparaginyl-L-tryptophyl-L-cysteinyl-L-histidine	558.61000	L-Asn-L-Trp-L-Cys-L-His	N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O	NWCH	OKWDNPXELOHZLD-WNHJNPCNSA-N	C24H30N8O6S	N-W-C-H	InChI=1S/C24H30N8O6S/c25-15(7-20(26)33)21(34)30-17(5-12-8-28-16-4-2-1-3-14(12)16)22(35)32-19(10-39)23(36)31-18(24(37)38)6-13-9-27-11-29-13/h1-4,8-9,11,15,17-19,28,39H,5-7,10,25H2,(H2,26,33)(H,27,29)(H,30,34)(H,31,36)(H,32,35)(H,37,38)/t15-,17-,18-,19-/m0/s1		chebi:48030		formula	C24H30N8O6S
chebi:28306		chebi:26644	chebi:9102		semicarbazide		DUIOPKIIICUYRZ-UHFFFAOYSA-N	Semicarbazide	Aminourea	InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)	hydrazinecarboxamide	carbazamide	Semikarbazid	Carbamoylhydrazine	NNC(N)=O	carbamylhydrazine	75.07002	CH5N3O	Aminoharnstoff	Hydrazinecarboxamide	Carbamidsaeurehydrazid		chebi:29347	chebi:35363		wikipedia	Semicarbazide;	;beilstein	506319;	;kegg	C02077;	;gmelin	100758;	;formula	CH5N3O;	;cas	57-56-7;	;metacyc	SEMICARBAZIDE;	;pmid	17499072	11958526	23683401	23194563;	;reaxys	506319
chebi:113155				1-(2,4-difluorophenyl)-3-[(5-methyl-3-phenyl-4-isoxazolyl)methyl]urea		343.328	FTWYUWCJVZUUIE-UHFFFAOYSA-N	InChI=1S/C18H15F2N3O2/c1-11-14(17(23-25-11)12-5-3-2-4-6-12)10-21-18(24)22-16-8-7-13(19)9-15(16)20/h2-9H,10H2,1H3,(H2,21,22,24)	CC1=C(C(=NO1)C2=CC=CC=C2)CNC(=O)NC3=C(C=C(C=C3)F)F	C18H15F2N3O2				lincs	LSM-24566;	;formula	C18H15F2N3O2
chebi:128304				1-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-fluorophenyl)urea		C30H41FN4O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	LXRLVBFXBBYPLC-PHVLTXCSSA-N	InChI=1S/C30H41FN4O4/c1-20-16-35(21(2)19-36)29(37)26-15-25(33-30(38)32-24-11-9-23(31)10-12-24)13-14-27(26)39-28(20)18-34(3)17-22-7-5-4-6-8-22/h9-15,20-22,28,36H,4-8,16-19H2,1-3H3,(H2,32,33,38)/t20-,21+,28-/m1/s1	540.670				lincs	LSM-39859;	;formula	C30H41FN4O4
chebi:126522				[(3aS,4R,9bS)-8-(2-fluorophenyl)-5-methyl-1-(3-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		RVAJSSWYGUKEHO-MZBJOSPHSA-N	InChI=1S/C26H27FN2O3S/c1-17-6-5-7-19(14-17)33(31,32)29-13-12-21-25(16-30)28(2)24-11-10-18(15-22(24)26(21)29)20-8-3-4-9-23(20)27/h3-11,14-15,21,25-26,30H,12-13,16H2,1-2H3/t21-,25-,26-/m0/s1	466.570	C26H27FN2O3S	CC1=CC(=CC=C1)S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C5=CC=CC=C5F)N([C@H]3CO)C				lincs	LSM-38086;	;formula	C26H27FN2O3S
chebi:93446				4-[2-(dipropylamino)ethyl]benzene-1,2-diol		LMYSNFBROWBKMB-UHFFFAOYSA-N	CCCN(CCC)CCC1=CC(=C(C=C1)O)O	InChI=1S/C14H23NO2/c1-3-8-15(9-4-2)10-7-12-5-6-13(16)14(17)11-12/h5-6,11,16-17H,3-4,7-10H2,1-2H3	C14H23NO2	237.338		chebi:33567		lincs	LSM-3854;	;formula	C14H23NO2
chebi:46503				N(4)-[4-(aminomethyl)benzyl]-2'-deoxycytidine 5'-(dihydrogen phosphate)		{5-[4-{[4-(AMINOMETHYL)BENZYL]AMINO}-2-OXOPYRIMIDIN-1(2H)- YL]-3-HYDROXYTETRAHYDROFURAN-2-YL}METHYL DIHYDROGEN PHOSPHATE	ATPQGDDDWMERDD-SQWLQELKSA-N	C17H23N4O7P	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])c([H])c(nc1=O)N([H])C([H])([H])c1c([H])c([H])c(c([H])c1[H])C([H])([H])N([H])[H]	InChI=1S/C17H23N4O7P/c18-8-11-1-3-12(4-2-11)9-19-15-5-6-21(17(23)20-15)16-7-13(22)14(28-16)10-27-29(24,25)26/h1-6,13-14,16,22H,7-10,18H2,(H,19,20,23)(H2,24,25,26)/t13-,14+,16+/m0/s1	426.36104	N-[4-(aminomethyl)benzyl]-2'-deoxycytidine 5'-(dihydrogen phosphate)		chebi:36995		pdbechem	XCY;	;formula	C17H23N4O7P
chebi:94672				LSM-5686		481.572	HVFLCNVBZFFHBT-SUMWQHHRSA-O	InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/t13-,17+/m0/s1	C19H25N6O5S2	C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@H](C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O		chebi:23066		lincs	LSM-5686;	;formula	C19H25N6O5S2
chebi:101551				2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]-N-(4-phenylphenyl)acetamide		459.538	JZSLTRUJUOZFGD-CCDWMCETSA-N	C27H29N3O4	C1C[C@@H]([C@H](O[C@@H]1CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3)CO)NC(=O)CC4=CN=CC=C4	InChI=1S/C27H29N3O4/c31-18-25-24(30-26(32)15-19-5-4-14-28-17-19)13-12-23(34-25)16-27(33)29-22-10-8-21(9-11-22)20-6-2-1-3-7-20/h1-11,14,17,23-25,31H,12-13,15-16,18H2,(H,29,33)(H,30,32)/t23-,24-,25+/m0/s1				lincs	LSM-12914;	;formula	C27H29N3O4
chebi:104372				1-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	InChI=1S/C24H37F3N4O4/c1-15(2)28-23(33)29-18-7-8-20-19(11-18)22(32)30(5)13-21(34-6)16(3)12-31(17(4)14-35-20)10-9-24(25,26)27/h7-8,11,15-17,21H,9-10,12-14H2,1-6H3,(H2,28,29,33)/t16-,17-,21-/m1/s1	502.571	C24H37F3N4O4	LWXKGGIJWSHZGV-CBGDNZLLSA-N		chebi:24995		lincs	LSM-15736;	;formula	C24H37F3N4O4
chebi:51070				Janus Green B cation		C30H31N6	InChI=1S/C30H31N6/c1-5-35(6-2)26-17-19-28-30(21-26)36(25-10-8-7-9-11-25)29-20-23(14-18-27(29)31-28)33-32-22-12-15-24(16-13-22)34(3)4/h7-21H,5-6H2,1-4H3/q+1	3-(diethylamino)-7-{(E)-[4-(dimethylamino)phenyl]diazenyl}-5-phenylphenazin-5-ium	CCN(CC)c1ccc2nc3ccc(cc3[n+](-c3ccccc3)c2c1)\\N=N\\c1ccc(cc1)N(C)C	TYOFQDFFFPHHNT-UHFFFAOYSA-N	475.60758				beilstein	9234599;	;formula	C30H31N6
chebi:103454				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-(4-oxanylmethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester		362.421	C19H26N2O5	COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=O)C=CC=C3[C@H]2N1CC4CCOCC4)CO	HJKBIQDSPUJSJY-KJWYOANISA-N	InChI=1S/C19H26N2O5/c1-25-19(24)18-14(11-22)13-10-20-15(3-2-4-16(20)23)17(13)21(18)9-12-5-7-26-8-6-12/h2-4,12-14,17-18,22H,5-11H2,1H3/t13-,14-,17+,18-/m1/s1		chebi:46874		lincs	LSM-14798;	;formula	C19H26N2O5
chebi:98963				2-[(3S,6aR,8S,10aR)-1-[(4-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(1-piperidinyl)ethanone		HWBWJNULPIZKLY-BURNTYAHSA-N	C1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3C(=O)C4=CC=C(C=C4)F)O	434.502	InChI=1S/C23H31FN2O5/c24-17-6-4-16(5-7-17)23(29)26-13-18(27)14-30-15-21-20(26)9-8-19(31-21)12-22(28)25-10-2-1-3-11-25/h4-7,18-21,27H,1-3,8-15H2/t18-,19-,20+,21-/m0/s1	C23H31FN2O5				lincs	LSM-10342;	;formula	C23H31FN2O5
chebi:65508				bistratamide I		C25H36N6O6S	548.657	InChI=1S/C25H36N6O6S/c1-10(2)16-22(35)31-19(13(7)32)23(36)29-17(11(3)4)24-26-14(8-37-24)20(33)30-18(12(5)6)25-27-15(9-38-25)21(34)28-16/h8-13,16-19,32H,1-7H3,(H,28,34)(H,29,36)(H,30,33)(H,31,35)/t13-,16+,17+,18+,19+/m1/s1	LDXCESZYUWPDOR-RUZYHRDJSA-N	(4S,11S,14S,17S)-14-[(1R)-1-hydroxyethyl]-4,11,17-tri(propan-2-yl)-19-oxa-6-thia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1(5,8)]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone	[C@@]1([C@H](O)C)(C(N[C@H](C2=NC(=CO2)C(=O)N[C@H](C3=NC(=CS3)C(N[C@@H](C(C)C)C(=O)N1)=O)C(C)C)C(C)C)=O)[H]		chebi:24613		chemspider	9267985;	;pmid	12608858;	;formula	C25H36N6O6S;	;reaxys	9455915
chebi:127006				[(8R,9S,10R)-6-(2-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		476.632	InChI=1S/C28H32N2O3S/c1-21-9-5-6-12-27(21)34(32,33)29-17-7-8-18-30-25(19-29)28(26(30)20-31)24-15-13-23(14-16-24)22-10-3-2-4-11-22/h2-6,9-16,25-26,28,31H,7-8,17-20H2,1H3/t25-,26-,28-/m0/s1	CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC=CC=C5	C28H32N2O3S	QSRWBSLURHNEHA-NSVAZKTRSA-N				lincs	LSM-38569;	;formula	C28H32N2O3S
chebi:118408				N-[2-[(2R,5S,6R)-5-[[(3-chloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-oxanecarboxamide		C21H30ClN3O5	PBAPATWUXUNVNP-QYZOEREBSA-N	439.934	InChI=1S/C21H30ClN3O5/c22-15-2-1-3-16(12-15)24-21(28)25-18-5-4-17(30-19(18)13-26)6-9-23-20(27)14-7-10-29-11-8-14/h1-3,12,14,17-19,26H,4-11,13H2,(H,23,27)(H2,24,25,28)/t17-,18+,19+/m1/s1	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)C2CCOCC2)CO)NC(=O)NC3=CC(=CC=C3)Cl				lincs	LSM-29857;	;formula	C21H30ClN3O5
chebi:114360				2-thiophen-2-yl-N-[5-[[4-(trifluoromethyl)phenyl]methylthio]-1,3,4-thiadiazol-2-yl]acetamide		415.480	C16H12F3N3OS3	InChI=1S/C16H12F3N3OS3/c17-16(18,19)11-5-3-10(4-6-11)9-25-15-22-21-14(26-15)20-13(23)8-12-2-1-7-24-12/h1-7H,8-9H2,(H,20,21,23)	C1=CSC(=C1)CC(=O)NC2=NN=C(S2)SCC3=CC=C(C=C3)C(F)(F)F	HPZLLNQNMIJGDF-UHFFFAOYSA-N				lincs	LSM-25820;	;formula	C16H12F3N3OS3
chebi:83780				(S)-tebuconazole		PXMNMQRDXWABCY-MRXNPFEDSA-N	307.81800	(3S)-1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol	C16H22ClN3O	CC(C)(C)[C@@](O)(CCc1ccc(Cl)cc1)Cn1cncn1	InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/t16-/m1/s1		chebi:83779		reaxys	5749276;	;formula	C16H22ClN3O
chebi:53458				alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(12(5-39)55-30(15)53)60-31-16(36-9(2)42)21(47)28(13(6-40)58-31)61-34-26(52)29(62-33-25(51)23(49)18(44)11(4-38)57-33)19(45)14(59-34)7-54-32-24(50)22(48)17(43)10(3-37)56-32/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29+,30?,31+,32+,33-,34+/m1/s1	alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	alpha-D-mannosyl-(1-3)-[alpha-D-mannosyl-(1-6)]-beta-D-mannosyl-(1-4)-beta-N-acetyl-D-glucosaminyl-(1-4)-N-acetyl-D-glucosamine	alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc	alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-beta-N-acetyl-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	alpha-D-mannose-(1-3)-[alpha-D-mannose-(1-6)]-beta-D-mannose-(1-4)-beta-N-acetyl-D-glucosamine-(1-4)-N-acetyl-D-glucosamine	MM	910.82210	C34H58N2O26	alpha-D-mannose-(1->3)-[alpha-D-mannose-(1->6)]-beta-D-mannose-(1->4)-beta-N-acetyl-D-glucosamine-(1->4)-N-acetyl-D-glucosamine	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	ZTOKCBJDEGPICW-MYRNNJPSSA-N				beilstein	7459252;	;pmid	9796427	15751107	15081026	8581896	9621106	11091428	10365448	12626421;	;formula	C34H58N2O26
chebi:125452				(7S,12R,13R,15S)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one		C[C@H]1CCCC=CC2C[C@@H](C[C@H]2[C@@H](C=CC(=O)O1)O)O	InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/t11-,12?,13-,14+,15+/m0/s1	KQNZDYYTLMIZCT-LUGNKYPNSA-N	C16H24O4	280.360		chebi:25106		lincs	LSM-36944;	;formula	C16H24O4
chebi:32902		chebi:24244	chebi:29597	chebi:42806		gibberellin A4		gibberellin 4	(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid	2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid	2beta,4a-dihydroxy-1-methyl-8-methylene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid, 1,4a-lactone	[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31OC2=O	Gibberellin A4	GA4	GIBBERELLIN A4	C19H24O5	InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1	(1S,2S,4aR,4bR,7R,9aR,10S,10aR)-2-hydroxy-1-methyl-8-methylidene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid	332.39090	RSQSQJNRHICNNH-NFMPGMCNSA-N		chebi:20858	chebi:25000	chebi:38305		beilstein	46820;	;pdbechem	GA4;	;kegg	C11864;	;formula	C19H24O5;	;lipid_maps_instance	LMPR0104170021;	;cas	468-44-0;	;drugbank	DB07815;	;reaxys	46820;	;pmid	24014872	24192296;	;knapsack	C00000004;	;metacyc	CPD1F-137
chebi:95395				N-[[(2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methyl-2-thiophenesulfonamide		C23H33N3O5S2	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CS3)[C@@H](C)CO	InChI=1S/C23H33N3O5S2/c1-16-13-26(17(2)15-27)22(28)12-18-11-19(24(3)4)8-9-20(18)31-21(16)14-25(5)33(29,30)23-7-6-10-32-23/h6-11,16-17,21,27H,12-15H2,1-5H3/t16-,17+,21+/m1/s1	AXGDQZYYEHOPOR-WWMYMODYSA-N	495.658		chebi:23665		lincs	LSM-6774;	;formula	C23H33N3O5S2
chebi:83885				N-(2-hydroxytetracosadienoyl)-D-galactosylsphingosine		2-OH-C24:2 galactosylceramide	D-galactosyl-N-(2-hydroxytetracosadienoyl)sphingosine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*]	824.2216	N-(2-hydroxy-tetracosadienoyl)-D-galactosyl-sphing-4-enine	N-(2-hydroxytetracosadienoyl)-D-galactosylsphing-4-enine	C48H89NO9	D-galactosyl-N-(2-hydroxytetracosadienoyl)sphing-4-enine		chebi:83866		formula	C48H89NO9
chebi:82384				2-Amino-5-nitrophenol		InChI=1S/C6H6N2O3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H,7H2	C6H6N2O3	Nc1ccc(cc1O)[N+]([O-])=O	154.12340	DOPJTDJKZNWLRB-UHFFFAOYSA-N		chebi:88313		cas	121-88-0;	;kegg	C19322;	;formula	C6H6N2O3
chebi:89107				PC(20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z))		GPCho(20:3/18:3)	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Lecithin	GPCho(20:3n9/18:3n6)	PC(38:6)	Phosphatidylcholine(20:3w9/18:3w6)	PC aa C38:6	GPCho(20:3w9/18:3w6)	806.105	Phosphatidylcholine(20:3n9/18:3n6)	JEFBNJKATIUJOC-JZSVRCITSA-N	Phosphatidylcholine(20:3/18:3)	PC(20:3/18:3)	C46H80NO8P	PC(20:3w9/18:3w6)	1-Meadoyl-2-g-linolenoyl-sn-glycero-3-phosphocholine	1-Meadoyl-2-gamma-linolenoyl-sn-glycero-3-phosphocholine	PC(20:3n9/18:3n6)	InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h15,17,20-22,24-26,29-32,44H,6-14,16,18-19,23,27-28,33-43H2,1-5H3/b17-15-,22-20-,24-21-,26-25-,31-29-,32-30-/t44-/m1/s1	(2-{[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(38:6)	GPCho(38:6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08370;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H80NO8P;	;pmid	24023812
chebi:73952				2,3-dinor-prostaglandin E2		(3Z)-5-{(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}pent-3-enoic acid	C18H28O5	2,3-dinor-PGE2	InChI=1S/C18H28O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-15,17,19,21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14+,15+,17+/m0/s1	dinor-PGE2	324.41190	CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CC(O)=O	KEULKCWSUHLQGJ-ZRXREZFBSA-N	(5Z,13E,15S)-11alpha,15-dihydroxy-2,3-dinor-9-oxoprosta-5,13-dien-1-oic acid		chebi:26347	chebi:3992	chebi:35681	chebi:25384		formula	C18H28O5;	;lipid_maps_instance	LMFA03010210
chebi:4784		chebi:116847		enalapril		analapril	GBXSMTUPTTWBMN-XIRDDKMYSA-N	C20H28N2O5	(S)-1-(N-(1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl)-L-proline	enalaprilum	376.44670	enalaprila	N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl-L-proline	(S)-1-{(S)-2-[1-((S)-Ethoxycarbonyl)-3-phenyl-propylamino]-propionyl}-pyrrolidine-2-carboxylic acid	InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1	1-(N-((S)-1-carboxy-3-phenylpropyl)-L-alanyl)-L-proline 1'-ethyl ester	Enalapril	enalapril	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O	ENALAPRIL		chebi:46761	chebi:36244		wikipedia	Enalapril;	;cas	75847-73-3;	;lincs	LSM-3282;	;kegg	D07892	C06977;	;hmdb	HMDB14722;	;formula	C20H28N2O5	376.44670;	;drugbank	DB00584;	;beilstein	3657467;	;patent	US4374829	EP12401;	;metacyc	CPD0-2065;	;pmid	10669559	23413003	23030053
chebi:93496				(7R,9R)-9-acetyl-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione		C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2C[C@](CC3=C(C4=C(C(=C23)O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O	497.495	XDXDZDZNSLXDNA-LGVQOGFTSA-N	C26H27NO9	InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16+,17-,21+,26+/m0/s1				lincs	LSM-3917;	;formula	C26H27NO9
chebi:66740				PF 1163A		InChI=1S/C27H43NO6/c1-4-7-22(30)19-24-13-10-20(2)8-5-6-9-26(31)28(3)25(27(32)34-24)18-21-11-14-23(15-12-21)33-17-16-29/h11-12,14-15,20,22,24-25,29-30H,4-10,13,16-19H2,1-3H3/t20-,22+,24+,25+/m1/s1	C27H43NO6	477.63340	CCC[C@H](O)C[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@@H](Cc2ccc(OCCO)cc2)C(=O)O1	(3S,10R,13S)-3-[4-(2-hydroxyethoxy)benzyl]-13-[(2S)-2-hydroxypentyl]-4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione	SDBGPLZSWIQIOV-VQPAQMSKSA-N	(-)-PF 1163A		chebi:35618	chebi:25105	chebi:24995	chebi:35681		pmid	12546418	10724005	10724006	10695680;	;formula	C27H43NO6;	;reaxys	8523092
chebi:115511				3-[3-[2-(2-carbamoylphenoxy)-1-oxoethyl]-2,5-dimethyl-1-pyrrolyl]propanoic acid methyl ester		C19H22N2O5	FYYVKBJGCYJVKE-UHFFFAOYSA-N	358.389	InChI=1S/C19H22N2O5/c1-12-10-15(13(2)21(12)9-8-18(23)25-3)16(22)11-26-17-7-5-4-6-14(17)19(20)24/h4-7,10H,8-9,11H2,1-3H3,(H2,20,24)	CC1=CC(=C(N1CCC(=O)OC)C)C(=O)COC2=CC=CC=C2C(=O)N		chebi:22702		lincs	LSM-26968;	;formula	C19H22N2O5
chebi:101661				(3R)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid ethyl ester		C27H35N3O4S	InChI=1S/C27H35N3O4S/c1-7-34-26(32)22-17-21-18-30(35(33)27(2,3)4)23(13-15-31)24(21)25(28-22)20-12-8-10-19(16-20)11-9-14-29(5)6/h8,10,12,16-17,23,31H,7,13-15,18H2,1-6H3/t23-,35?/m1/s1	GWVPGXSETGAAGJ-MMHRDOBHSA-N	CCOC(=O)C1=NC(=C2[C@H](N(CC2=C1)S(=O)C(C)(C)C)CCO)C3=CC=CC(=C3)C#CCN(C)C	497.652				lincs	LSM-13024;	;formula	C27H35N3O4S
chebi:31378				cefpirome sulfate		C22H22N6O5S2.H2O4S	Cefpirome sulfate				cas	98753-19-6;	;kegg	D01401;	;formula	C22H22N6O5S2.H2O4S
chebi:5011				fenpyroximate		InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+	Cc1nn(C)c(Oc2ccccc2)c1\\C=N\\OCc1ccc(cc1)C(=O)OC(C)(C)C	tert-butyl 4-[({[(1E)-(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino}oxy)methyl]benzoate	YYJNOYZRYGDPNH-MFKUBSTISA-N	t-butyl (E)-alpha-(1,3-dimethyl-5-phenoxypyrazol-4-ylmethyleneaminooxy)-p-toluate	C24H27N3O4	Fenpyroximate	421.48900				cas	134098-61-6;	;beilstein	8352707;	;kegg	C11098;	;formula	C24H27N3O4
chebi:82146				Pirimiphos-ethyl		InChI=1S/C13H24N3O3PS/c1-6-16(7-2)13-14-11(5)10-12(15-13)19-20(21,17-8-3)18-9-4/h10H,6-9H2,1-5H3	Pirimiphosethyl	C13H24N3O3PS	333.38700	TZBPRYIIJAJUOY-UHFFFAOYSA-N	CCOP(=S)(OCC)Oc1cc(C)nc(n1)N(CC)CC				cas	23505-41-1;	;kegg	C19012;	;formula	C13H24N3O3PS
chebi:84831				1-[(9Z)-octadecenoyl]-2-[(6Z,9Z)-octadecadienoyl]-sn-glycero-3-phosphocholine		InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,27,29,42H,6-19,24-26,28,30-41H2,1-5H3/b22-20-,23-21-,29-27-/t42-/m1/s1	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\\C=C/C\\C=C/CCCCCCCC	C44H82NO8P	784.09750	(2R)-2-[(6Z,9Z)-octadeca-6,9-dienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	PC(18:1/18:2)	PC(18:1(9Z)/18:2(6Z,9Z))	BXRLDROZWDUSGM-ZRYFCQOPSA-N		chebi:64523		formula	C44H82NO8P;	;lipid_maps_instance	LMGP01010893
chebi:108435				1-cyclohexyl-3-[(1,2-dimethyl-5-indolyl)methyl]urea		RQZFXSYQOFLOJA-UHFFFAOYSA-N	CC1=CC2=C(N1C)C=CC(=C2)CNC(=O)NC3CCCCC3	C18H25N3O	InChI=1S/C18H25N3O/c1-13-10-15-11-14(8-9-17(15)21(13)2)12-19-18(22)20-16-6-4-3-5-7-16/h8-11,16H,3-7,12H2,1-2H3,(H2,19,20,22)	299.411				lincs	LSM-19811;	;formula	C18H25N3O
chebi:94887				1-[(3S,9S,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F	InChI=1S/C36H44F4N4O7S/c1-23-20-44(24(2)22-45)34(46)31-19-29(42-35(47)41-28-12-8-26(9-13-28)36(38,39)40)14-17-32(31)51-25(3)7-5-6-18-50-33(23)21-43(4)52(48,49)30-15-10-27(37)11-16-30/h8-17,19,23-25,33,45H,5-7,18,20-22H2,1-4H3,(H2,41,42,47)/t23-,24+,25-,33+/m0/s1	QFGLVRXJBRXPKG-CVBAWMJOSA-N	C36H44F4N4O7S	752.818		chebi:24995		lincs	LSM-6106;	;formula	C36H44F4N4O7S
chebi:32280				Urdamycin B		696.739	InChI=1S/C37H44O13/c1-15-24(49-28-11-22(38)32(40)16(2)48-28)9-10-27(47-15)50-26-12-25(46-17(3)33(26)41)19-7-8-21-31(34(19)42)36(44)20-6-5-18-13-37(4,45)14-23(39)29(18)30(20)35(21)43/h5-8,15-17,22,24-28,32-33,38,40-42,45H,9-14H2,1-4H3/t15-,16+,17+,22+,24-,25+,26+,27-,28-,32+,33+,37+/m0/s1	RVYIFZVNJLDNAV-VSYBRGMMSA-N	C[C@@H]1O[C@H](CC[C@@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1)O[C@@H]1C[C@@H](O[C@H](C)[C@H]1O)c1ccc2C(=O)c3c(ccc4C[C@@](C)(O)CC(=O)c34)C(=O)c2c1O	C37H44O13	Urdamycin B				cas	104542-46-3;	;kegg	C12406;	;knapsack	C00017826;	;formula	C37H44O13
chebi:98718				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		InChI=1S/C23H28N2O6S/c1-32(28,29)25-16-7-8-20-18(11-16)19-12-17(30-21(14-26)23(19)31-20)13-22(27)24-10-9-15-5-3-2-4-6-15/h2-8,11,17,19,21,23,25-26H,9-10,12-14H2,1H3,(H,24,27)/t17-,19+,21+,23-/m0/s1	C23H28N2O6S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCCC4=CC=CC=C4	TVZJESBMTOHXDE-GBPFJNKXSA-N	460.545		chebi:35358		lincs	LSM-10097;	;formula	C23H28N2O6S
chebi:34761				fenthion		Fenthion	C10H15O3PS2	O,O-Dimethyl-O-4-(methylmercapto)-3-methylphenyl thiophosphate	4-Methylmercapto-3-methylphenyl dimethyl thiophosphate	O,O-Dimethyl O-4-methylthio-m-tolyl phosphorothioate	O,O-dimethyl O-[3-methyl-4-(methylsulfanyl)phenyl] phosphorothioate	278.33006	O,O-Dimethyl O-4-(methylmercapto)-3-methylphenyl phosphorothioate	Phosphorothioic acid, O,O-dimethyl O-(3-methyl-4-(methylthio)phenyl) ester	MPP	O,O-dimethyl O-[3-methyl-4-(methylsulfanyl)phenyl] thiophosphate	PNVJTZOFSHSLTO-UHFFFAOYSA-N	InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3	Mercaptophos	COP(=S)(OC)Oc1ccc(SC)c(C)c1				wikipedia	Fenthion;	;cas	55-38-9;	;lincs	LSM-25615;	;kegg	C14420	D07950;	;hmdb	HMDB33209;	;formula	C10H15O3PS2;	;beilstein	1974129;	;pmid	11048676	18558709;	;reaxys	1974129
chebi:2617				amabiline		DRVWTOSBCBKXOR-WHOFXGATSA-N	(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-ylmethyl (2S,3S)-2,3-dihydroxy-2-(propan-2-yl)butanoate	Amabiline	Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolidizin-7-yl)methyl ester	InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13-,15-/m0/s1	C15H25NO4	283.36330	CC(C)[C@](O)([C@H](C)O)C(=O)OCC1=CCN2CCC[C@@H]12		chebi:35681	chebi:33308	chebi:50477	chebi:26878		kegg	C10263;	;formula	C15H25NO4;	;cas	17958-43-9;	;reaxys	89296;	;knapsack	C00002077;	;pmid	22432912
chebi:5706		chebi:102367		hexobarbital		Hexobarbitone	C12H16N2O3	UYXAWHWODHRRMR-UHFFFAOYSA-N	5-(cyclohex-1-en-1-yl)-1,5-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione	Hexobarbital	methylhexabital	methexenyl	5-(1-cyclohexen-1-yl)-1,5-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione	5-Cyclohex-1-enyl-1,5-dimethyl-pyrimidine-2,4,6-trione	InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)	5-(1-cyclohexen-1-yl)-1,5-dimethylbarbituric acid	CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1	Evipan	236.26712				wikipedia	Hexobarbital;	;beilstein	253102;	;kegg	D01071	C11723;	;hmdb	HMDB15444;	;formula	C12H16N2O3;	;gmelin	282233;	;cas	56-29-1;	;drugbank	DB01355;	;pmid	6864729	8255925	3654008	15857133	7614008	19863908	1153616	15577260	9586853	18870124	10891117	1680178;	;reaxys	253102
chebi:1233		chebi:62730		3-(all-trans-octaprenyl)benzene-1,2-diol		3-(all-trans-octaprenyl)benzene-1,2-diol	2-Octaprenyl-6-hydroxyphenol	C46H70O2	3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,2-diol	655.049	3-Octaprenylcatechol		chebi:62729		kegg	C05811;	;pmid	8703953	10419476;	;formula	655.049	C46H70O2;	;metacyc	2-OCTAPRENYL-6-HYDROXYPHENOL
chebi:110417				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		C24H30N2O7S	CCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)OC	YUJPPMQDMPRDFH-LGCHTUQSSA-N	InChI=1S/C24H30N2O7S/c1-3-9-25-23(28)13-17-12-20-19-10-15(7-8-21(19)33-24(20)22(14-27)32-17)26-34(29,30)18-6-4-5-16(11-18)31-2/h4-8,10-11,17,20,22,24,26-27H,3,9,12-14H2,1-2H3,(H,25,28)/t17-,20-,22-,24+/m0/s1	490.571		chebi:35358		lincs	LSM-21865;	;formula	C24H30N2O7S
chebi:30457				tellanyl		HTe(.)	InChI=1S/HTe/h1H	HRXBBBXKJACONU-UHFFFAOYSA-N	tellanyl	[Te][H]	HTe	hydridotellurium(.)	(TeH)(.)	128.60794	tellurium monohydride				cas	13940-36-8;	;gmelin	122588;	;formula	HTe
chebi:108152				N-[4-[[[2-(2,5-dimethylphenoxy)-1-oxoethyl]hydrazo]-oxomethyl]phenyl]propanamide		C20H23N3O4	369.415	MTIUZLUDUGVTIW-UHFFFAOYSA-N	InChI=1S/C20H23N3O4/c1-4-18(24)21-16-9-7-15(8-10-16)20(26)23-22-19(25)12-27-17-11-13(2)5-6-14(17)3/h5-11H,4,12H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)	CCC(=O)NC1=CC=C(C=C1)C(=O)NNC(=O)COC2=C(C=CC(=C2)C)C		chebi:48470		lincs	LSM-19529;	;formula	C20H23N3O4
chebi:63053				purmorphamine		520.626	FYBHCRQFSFYWPY-UHFFFAOYSA-N	InChI=1S/C31H32N6O2/c1-2-9-25(10-3-1)37-21-32-28-29(33-23-13-15-24(16-14-23)36-17-19-38-20-18-36)34-31(35-30(28)37)39-27-12-6-8-22-7-4-5-11-26(22)27/h4-8,11-16,21,25H,1-3,9-10,17-20H2,(H,33,34,35)	N1=CN(C=2N=C(N=C(C12)NC=3C=CC(=CC3)N4CCOCC4)OC=5C=6C=CC=CC6C=CC5)C7CCCCC7	9-cyclohexyl-N-[4-(morpholin-4-yl)phenyl]-2-(naphthalen-1-yloxy)-9H-purin-6-amine	C31H32N6O2		chebi:35618		wikipedia	Purmorphamine;	;lincs	LSM-3649;	;formula	C31H32N6O2;	;cas	483367-10-8;	;patent	US2004157864;	;pmid	21354477	21898541	23228449	15979909	25341035	23147751	16408088	21345011	12465946	25792653;	;reaxys	10500685
chebi:8102				phenylmethanesulfonyl fluoride		PMSF	Phenylmethanesulfonyl fluoride	174.19368	YBYRMVIVWMBXKQ-UHFFFAOYSA-N	C7H7FO2S	FS(=O)(=O)Cc1ccccc1	phenylmethylsulfonyl fluoride	phenylmethanesulfonyl fluoride	InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2	alpha-toluenesulfonyl fluoride	Benzenemethanesulfonyl fluoride	alpha-toluenesulphonyl fluoride				wikipedia	Phenylmethanesulfonylfluoride;	;beilstein	2088311;	;lincs	LSM-37050;	;kegg	C06747;	;formula	C7H7FO2S;	;cas	329-98-6;	;reaxys	2088311;	;pmid	24211707	23290539;	;metacyc	CPD-5541
chebi:95005				1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1S)-1-(3-pyridinyl)butyl]amino]-2-pyrimidinyl]phenyl]urea		C24H30N6O2	MTJHLONVHHPNSI-IBGZPJMESA-N	InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m0/s1	434.535	CCC[C@@H](C1=CN=CC=C1)NC2=NC(=NC=C2C)C3=CC(=C(C=C3)NC(=O)NCC)OC				lincs	LSM-6232;	;formula	C24H30N6O2
chebi:77237				O-hexadecanedioyl-L-carnitine		429.59060	InChI=1S/C23H43NO6/c1-24(2,3)19-20(18-22(27)28)30-23(29)17-15-13-11-9-7-5-4-6-8-10-12-14-16-21(25)26/h20H,4-19H2,1-3H3,(H-,25,26,27,28)/t20-/m1/s1	C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCCCCCCCCCCC(O)=O	(3R)-3-[(15-carboxypentadecanoyl)oxy]-4-(trimethylammonio)butanoate	UNHCPLSWMNPZTD-HXUWFJFHSA-N	O-(15-carboxypentadecanoyl)-L-carnitine	(3R)-3-[(15-carboxypentadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate	C23H43NO6		chebi:73081	chebi:75659		formula	C23H43NO6
chebi:34695				Dicyclopentadiene		HECLRDQVFMWTQS-UHFFFAOYSA-N	InChI=1S/C10H12/c1-2-9-7-4-5-8(6-7)10(9)3-1/h1-2,4-5,7-10H,3,6H2	Dicyclopentadiene	C1C=CC2C3CC(C=C3)C12	132.203	C10H12				cas	77-73-6;	;kegg	C14411;	;formula	C10H12
chebi:84405				1-palmitoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol		(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate	InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,39,42H,3-10,12,14-16,19,22-23,25,27-38H2,1-2H3/b13-11-,18-17-,21-20-,26-24-/t39-/m0/s1	645.00740	1-hexadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	DG(16:0/22:4(7Z,10Z,13Z,16Z)/0:0)[iso2]	OJVQSHJQMGRSFT-GPQLOSGLSA-N	C41H72O5	DG(16:0/22:4/0:0)		chebi:17815		formula	C41H72O5;	;lipid_maps_instance	LMGL02010138
chebi:104224				[4-(2-pyridinylmethyl)-1-piperazinyl]-thiophen-2-ylmethanone		C15H17N3OS	InChI=1S/C15H17N3OS/c19-15(14-5-3-11-20-14)18-9-7-17(8-10-18)12-13-4-1-2-6-16-13/h1-6,11H,7-10,12H2	C1CN(CCN1CC2=CC=CC=N2)C(=O)C3=CC=CS3	QOYYOLSPRGBPJY-UHFFFAOYSA-N	287.382				lincs	LSM-15588;	;formula	C15H17N3OS
chebi:70652				7-hydroxy-5-methoxy-6,8-dimethylisoflavone		296.31720	InChI=1S/C18H16O4/c1-10-15(19)11(2)18-14(17(10)21-3)16(20)13(9-22-18)12-7-5-4-6-8-12/h4-9,19H,1-3H3	7-hydroxy-5-methoxy-6,8-dimethyl-3-phenyl-4H-chromen-4-one	C18H16O4	COc1c(C)c(O)c(C)c2occ(-c3ccccc3)c(=O)c12	RJYIZTVVOPZJCP-UHFFFAOYSA-N		chebi:38756	chebi:38755		pmid	20886838;	;formula	C18H16O4;	;reaxys	21040401
chebi:36002				cis-resveratrol		(Z)-resveratrol	5-[(1Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol	C14H12O3	5-[(Z)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol	InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1-	(Z)-3,5,4'-trihydroxystilbene	cis-3,5,4'-trihydroxystilbene	(Z)-3,4',5-trihydroxystilbene	LUKBXSAWLPMMSZ-UPHRSURJSA-N	228.24328	Oc1ccc(cc1)\\C=C/c1cc(O)cc(O)c1	cis-3,4',5-trihydroxystilbene		chebi:27881		beilstein	7204499;	;reaxys	7204499;	;formula	C14H12O3
chebi:124770				1-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea		552.706	HDRLPDDVBLCGRV-BXOOBUKZSA-N	C31H44N4O5	InChI=1S/C31H44N4O5/c1-21-17-35(22(2)20-36)30(37)27-16-25(33-31(38)32-24-10-13-26(39-4)14-11-24)12-15-28(27)40-29(21)19-34(3)18-23-8-6-5-7-9-23/h10-16,21-23,29,36H,5-9,17-20H2,1-4H3,(H2,32,33,38)/t21-,22+,29+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO				lincs	LSM-36212;	;formula	C31H44N4O5
chebi:95280				2-(1H-benzimidazol-2-yl)-3-(2-furanyl)-2-propenenitrile		C1=CC=C2C(=C1)NC(=N2)C(=CC3=CC=CO3)C#N	InChI=1S/C14H9N3O/c15-9-10(8-11-4-3-7-18-11)14-16-12-5-1-2-6-13(12)17-14/h1-8H,(H,16,17)	235.241	PINFVMBXAWOWAD-UHFFFAOYSA-N	C14H9N3O				lincs	LSM-6613;	;formula	C14H9N3O
chebi:116193				4-(5-amino-1,2,4-oxadiazol-3-yl)-1,2,5-oxadiazol-3-amine		OXXKTGRIPAUKMA-UHFFFAOYSA-N	C4H4N6O2	168.114	C1(=NON=C1N)C2=NOC(=N2)N	InChI=1S/C4H4N6O2/c5-2-1(8-12-9-2)3-7-4(6)11-10-3/h(H2,5,9)(H2,6,7,10)		chebi:35356		lincs	LSM-27649;	;formula	C4H4N6O2
chebi:86018				3beta-hydroxychol-5-en-24-oyl-CoA(4-)		C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	3beta-hydroxy-chol-5-ene-24-oyl-CoA	1120.04600	InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h7,23-25,27-32,36-38,42,53,56-57H,6,8-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,27+,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1	C45H68N7O18P3S	DKELDRAQTZYGEK-IOUXELQFSA-J	3beta-hydroxychol-5-en-24-oyl-coenzyme A(4-)		chebi:131622		formula	C45H68N7O18P3S
chebi:109646				5-chloro-N-(3,4-dimethylphenyl)-2,1-benzothiazole-3-carboxamide		316.807	C16H13ClN2OS	InChI=1S/C16H13ClN2OS/c1-9-3-5-12(7-10(9)2)18-16(20)15-13-8-11(17)4-6-14(13)19-21-15/h3-8H,1-2H3,(H,18,20)	FAXNSPPOTHZMIX-UHFFFAOYSA-N	CC1=C(C=C(C=C1)NC(=O)C2=C3C=C(C=CC3=NS2)Cl)C				lincs	LSM-21074;	;formula	C16H13ClN2OS
chebi:123562				2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[(3-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-pyrimidinylmethyl)acetamide		C21H25N5O5	COC1=CC=CC(=C1)NC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=NC=NC=C3	427.455	InChI=1S/C21H25N5O5/c1-30-16-4-2-3-14(9-16)25-21(29)26-18-6-5-17(31-19(18)12-27)10-20(28)23-11-15-7-8-22-13-24-15/h2-9,13,17-19,27H,10-12H2,1H3,(H,23,28)(H2,25,26,29)/t17-,18+,19-/m0/s1	IZDDEQQHNYWURQ-OTWHNJEPSA-N				lincs	LSM-35004;	;formula	C21H25N5O5
chebi:111554				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		ZIGDOLRJGHLEBT-PNCHPQGNSA-N	C24H34N4O5S	InChI=1S/C24H34N4O5S/c1-17-13-28(18(2)16-29)24(30)12-20-11-21(26-34(4,31)32)5-6-22(20)33-23(17)15-27(3)14-19-7-9-25-10-8-19/h5-11,17-18,23,26,29H,12-16H2,1-4H3/t17-,18-,23+/m1/s1	490.618	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO		chebi:35358		lincs	LSM-22968;	;formula	C24H34N4O5S
chebi:84914				18-methylnonadecan-1-ol		18-methylnonadecan-1-ol	YXHAAEIHLXHTJP-UHFFFAOYSA-N	298.54690	CC(C)CCCCCCCCCCCCCCCCCO	C20H42O	InChI=1S/C20H42O/c1-20(2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21/h20-21H,3-19H2,1-2H3		chebi:77396		cas	89160-66-7;	;reaxys	1705088;	;formula	C20H42O
chebi:91640				N-[3-chloro-4-(3-methyl-2,5-dioxo-3-phenyl-1-pyrrolidinyl)phenyl]-2-pyridinecarboxamide		InChI=1S/C23H18ClN3O3/c1-23(15-7-3-2-4-8-15)14-20(28)27(22(23)30)19-11-10-16(13-17(19)24)26-21(29)18-9-5-6-12-25-18/h2-13H,14H2,1H3,(H,26,29)	C23H18ClN3O3	CC1(CC(=O)N(C1=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=N3)Cl)C4=CC=CC=C4	419.861	VVBFAZRDUJRAAU-UHFFFAOYSA-N				lincs	LSM-1470;	;formula	C23H18ClN3O3
chebi:94911				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		C34H38N4O6S	InChI=1S/C34H38N4O6S/c1-22-15-17-26(18-16-22)45(42,43)37(4)20-31-23(2)19-38(24(3)21-39)33(40)28-12-8-14-30(32(28)44-31)36-34(41)35-29-13-7-10-25-9-5-6-11-27(25)29/h5-18,23-24,31,39H,19-21H2,1-4H3,(H2,35,36,41)/t23-,24+,31+/m1/s1	630.756	VPRUVRPQZVHKTA-OXYPMYLPSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)C)[C@@H](C)CO		chebi:35358		lincs	LSM-6130;	;formula	C34H38N4O6S
chebi:121477				4-(4-fluorophenoxy)-3-nitrobenzaldehyde oxime		276.220	C1=CC(=CC=C1OC2=C(C=C(C=C2)C=NO)[N+](=O)[O-])F	XNWKLFLYESWZIP-UHFFFAOYSA-N	C13H9FN2O4	InChI=1S/C13H9FN2O4/c14-10-2-4-11(5-3-10)20-13-6-1-9(8-15-17)7-12(13)16(18)19/h1-8,17H		chebi:35618		lincs	LSM-32920;	;formula	C13H9FN2O4
chebi:96743				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C24H37N5O3/c1-18-7-5-8-21(11-18)14-27(4)15-23-19(2)13-28(20(3)16-30)24(31)9-6-10-29-22(17-32-23)12-25-26-29/h5,7-8,11-12,19-20,23,30H,6,9-10,13-17H2,1-4H3/t19-,20+,23-/m0/s1	C24H37N5O3	443.583	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC(=C3)C)[C@H](C)CO	JFBDPIUUNLHCPK-MZKRTTBSSA-N		chebi:24995		lincs	LSM-8122;	;formula	C24H37N5O3
chebi:76201				clonixin lysine salt		Lysine clonixinate	2-(2'-Methyl-3'-chloroanilino)lysine nicotinate	NCCCC[C@H](N)C(O)=O.Cc1c(Cl)cccc1Nc1ncccc1C(O)=O	CVNFYQCHAWFYQI-ZSCHJXSPSA-N	InChI=1S/C13H11ClN2O2.C6H14N2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12;7-4-2-1-3-5(8)6(9)10/h2-7H,1H3,(H,15,16)(H,17,18);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1	2-[(3-chloro-2-methylphenyl)amino]nicotinic acid--L-lysine (1/1)	L-clonixin lysine salt	L-lysine clonixinate	L 104	C19H25ClN4O4	(2S)-2,6-diazaniumylhexanoate 2-[(3-chloro-2-methylphenyl)amino]nicotinate	408.87900	L-Lysine, mono(2-((3-chloro-2-methylphenyl)amino)-3-pyridinecarboxylate)				wikipedia	Clonixin;	;lincs	LSM-6703;	;kegg	D07728;	;formula	C19H25ClN4O4;	;cas	55837-30-4;	;patent	MX2007012517	US5626872	US5444076;	;pmid	9580220	9222387	19415056	10077738	20420792	9713099	9638504	8866627	10451565	11708572	23443017	8077090	10667284	8786556	10189073	7779148	24042066	11474878	11299430	8880290	11765590	11814716	7603299	9190874;	;reaxys	7242905
chebi:95007				LSM-6235		C[C@@H]1CCC[C@H](C=CC(=O)O[C@]23[C@@H](C=CC1)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)CC4=CC=CC=C4)C)O)O	GBOGMAARMMDZGR-BKRFDJOMSA-N	479.609	C29H37NO5	InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1				lincs	LSM-6235;	;formula	C29H37NO5
chebi:78940				N-palmitoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine		ODIMKKAAMGFUTD-FVKUMAIZSA-N	954.38930	InChI=1S/C55H104NO9P/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-54(58)62-50-52(65-55(59)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2)51-64-66(60,61)63-49-48-56-53(57)45-42-39-36-33-30-21-18-15-12-9-6-3/h24-27,52H,4-23,28-51H2,1-3H3,(H,56,57)(H,60,61)/b26-24-,27-25-/t52-/m1/s1	CCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	(2R)-5-hydroxy-2-[(9Z)-octadec-9-enoyloxy]-5-oxido-10-oxo-4,6-dioxa-9-aza-5lambda(5)-phosphatricos-1-yl (9Z)-octadec-9-enoate	N-hexadecanoyl-1,2-di-(9Z)-octadecenoyl-sn-glycero-3-phosphoethanolamine	C55H104NO9P		chebi:61232		pmid	21880860;	;formula	C55H104NO9P
chebi:126510				LSM-38074		InChI=1S/C23H27N3O3/c1-3-5-17-7-9-19(10-8-17)23-20(14-25-16(2)28)26(21(23)15-27)22(29)12-18-6-4-11-24-13-18/h3-11,13,20-21,23,27H,12,14-15H2,1-2H3,(H,25,28)/t20-,21+,23-/m0/s1	NGLDGHULOYFZMR-XJUOHMSHSA-N	C23H27N3O3	CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2CO)C(=O)CC3=CN=CC=C3)CNC(=O)C	393.480				lincs	LSM-38074;	;formula	C23H27N3O3
chebi:77503				(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid		GHNFMHOEKFLHDS-JLNKQSITSA-N	554.92940	(23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoic acid	C38H66O2	38:5n3	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCCCCC(O)=O	InChI=1S/C38H66O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38(39)40/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-37H2,1H3,(H,39,40)/b4-3-,7-6-,10-9-,13-12-,16-15-	23Z,26Z,29Z,32Z,35Z-octatriacontapentaenoic acid	all-cis-octatriaconta-23,26,29,32,35-pentaenoic acid	38:5(23Z,26Z,29Z,32Z,35Z)	38:5(omega3)		chebi:78939	chebi:25681		formula	C38H66O2;	;lipid_maps_instance	LMFA01030837
chebi:69042				Demethylsuberosin		InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3	230.25920	7-hydroxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one	7-Demethylsuberosin	C14H14O3	FIDUIAPDSKSUGO-UHFFFAOYSA-N	CC(C)=CCc1cc2ccc(=O)oc2cc1O				cas	21422-04-8;	;chemidplus	0021422048;	;kegg	C18083;	;pmid	21985060;	;formula	C14H14O3
chebi:65541				caesalpinin F		methyl (4aR,5S,6aR,7S,11aS,11bR)-5-(acetyloxy)-4a-hydroxy-4,4,11b-trimethyl-1-oxo-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-7-carboxylate	C23H30O7	InChI=1S/C23H30O7/c1-12(24)30-18-10-14-15(11-16-13(7-9-29-16)19(14)20(26)28-5)22(4)17(25)6-8-21(2,3)23(18,22)27/h7,9,14-15,18-19,27H,6,8,10-11H2,1-5H3/t14-,15+,18+,19-,22+,23-/m1/s1	418.48010	[H][C@@]12C[C@H](OC(C)=O)[C@@]3(O)C(C)(C)CCC(=O)[C@]3(C)[C@@]1([H])Cc1occc1[C@H]2C(=O)OC	FGVVZVPAVGZHMX-SHLUOHGRSA-N		chebi:47622	chebi:25248	chebi:37407	chebi:26878		reaxys	10726765;	;formula	C23H30O7;	;pmid	15921414
chebi:98240				2-[(2R,5R,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-N-[(1S)-1-phenylethyl]acetamide		YLLZUOSUTCBCJJ-SKRQURTPSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	450.526	InChI=1S/C22H27FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-9,12,15,18,20-21,25-26H,10-11,13-14H2,1H3,(H,24,27)/t15-,18+,20+,21-/m0/s1	C22H27FN2O5S				lincs	LSM-9619;	;formula	C22H27FN2O5S
chebi:81152				Amaroswerin		InChI=1S/C29H30O14/c1-2-17-27(40-12-18-25(36)39-7-6-29(17,18)38)43-28-24(23(35)22(34)20(11-30)41-28)42-26(37)21-16(9-15(32)10-19(21)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,17,20,22-24,27-28,30-35,38H,1,6-7,11H2/t17-,20+,22+,23-,24+,27-,28-,29+/m0/s1	602.54010	C29H30O14	UZYZCCWBBBCDAD-WCYQFIIKSA-N	OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC[C@@]3(O)[C@H]2C=C)[C@H](OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)[C@@H](O)[C@@H]1O				cas	21233-18-1;	;kegg	C17519;	;formula	C29H30O14
chebi:132471				schisandrin B		Schizandrin B	gamma-schisandrin	(6R,7S)-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydro-11H-benzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole	RTZKSTLPRTWFEV-OLZOCXBDSA-N	Wuweizisu B	C=1(C2=C(C=C3C1OCO3)C[C@@H]([C@@H](CC4=C2C(=C(C(=C4)OC)OC)OC)C)C)OC	400.466	gamma-Schizandrin	gamma-schizandrin	C23H28O6	InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m1/s1		chebi:35618		cas	61281-37-6;	;pmid	26916957	27085037	24155209	26349966	26832323	26492645	26930483	27213323	27195753	27111849	26666831	25944533	25756908;	;formula	C23H28O6;	;reaxys	5775836
chebi:88578				PI(18:0/20:2(11Z,14Z))		891.161	1-Stearoyl-2-eicosadienoyl-sn-glycero-3-phosphoinositol	InChI=1S/C47H87O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,39,42-47,50-54H,3-10,12,14-16,18,20-38H2,1-2H3,(H,55,56)/b13-11-,19-17-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	Phosphatidylinositol(18:0/20:2w6)	Phosphatidylinositol(18:0/20:2n6)	PI(38:2)	[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(18:0/20:2)	Phosphatidylinositol(18:0/20:2)	C47H87O13P	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	PIno(38:2)	PI(18:0/20:2w6)	PIno(18:0/20:2w6)	Phosphatidylinositol(38:2)	PIno(18:0/20:2n6)	RZFIPFIGUWXYNB-LFAJGPILSA-N	PI(18:0/20:2)	PI(18:0/20:2n6)	1-Octadecanoyl-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09812;	;metacyc	Phosphatidylinositols;	;formula	C47H87O13P;	;pmid	20671299
chebi:87902				an alpha-mycolic acid		QRLPHSLZHKIQHB-NCXJMQDXSA-N	C1C(C1CC2C(CC)C2)C[C@@H](O)[C@H](C(O)=O)CC	(Z,Z)-dicyclopropyl-alpha-mycolic acid	InChI=1S/C15H26O3/c1-3-9-5-10(9)6-11-7-12(11)8-14(16)13(4-2)15(17)18/h9-14,16H,3-8H2,1-2H3,(H,17,18)/t9?,10?,11?,12?,13-,14-/m1/s1	0.0	(CH2)m(CH2)n(CH2)n(CH2)nC11H18O3		chebi:25438		pmid	24374164	22659327;	;formula	(CH2)m(CH2)n(CH2)n(CH2)nC11H18O3
chebi:63049				pentaerythritol ethoxylate (3/4 EO/OH)		C5H12O4.(C2H4O)n		chebi:46792		formula	C5H12O4.(C2H4O)n
chebi:122087				N-[[3-chloro-4-(1-piperidinyl)anilino]-sulfanylidenemethyl]-2,3-dihydro-1,4-benzodioxin-6-carboxamide		InChI=1S/C21H22ClN3O3S/c22-16-13-15(5-6-17(16)25-8-2-1-3-9-25)23-21(29)24-20(26)14-4-7-18-19(12-14)28-11-10-27-18/h4-7,12-13H,1-3,8-11H2,(H2,23,24,26,29)	UIENYKHISAKOLS-UHFFFAOYSA-N	C1CCN(CC1)C2=C(C=C(C=C2)NC(=S)NC(=O)C3=CC4=C(C=C3)OCCO4)Cl	C21H22ClN3O3S	431.937				lincs	LSM-33530;	;formula	C21H22ClN3O3S
chebi:77028				L-adenosylselenohomocysteine		431.31000	InChI=1S/C14H20N6O5Se/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1	C14H20N6O5Se	N[C@@H](CC[Se]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O	UVSMMLABJBJNGH-WFMPWKQPSA-N	Se-Adenosyl-L-selenohomocysteine	Se-Adenosylselenohomocysteine	5'-Se-[(3S)-3-amino-3-carboxypropyl]-5'-selenoadenosine		chebi:22260		kegg	C05692;	;hmdb	HMDB11117;	;reaxys	22733946;	;formula	C14H20N6O5Se
chebi:41482				(R)-carnitinyl-CoA betaine		910.71800	C28H49N8O18P3S	InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/t16-,17-,21-,22-,23+,27-/m1/s1	R-carnitinyl-CoA inner salt	L-CARNITINYL-COA INNER SALT	L-carnitinyl-CoA betaine	BBRISSLDTUHWKG-PVMHLSDZSA-N	CC(C)(COP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[N+](C)(C)C		chebi:20060		pdbechem	CCQ;	;formula	C28H49N8O18P3S
chebi:79746				7-hydroxy-1,2,3,6,8-pentachlorodibenzofuran		2,4,7,8,9-pentachlorodibenzo[b,d]furan-3-ol	InChI=1S/C12H3Cl5O2/c13-4-2-6-7(9(16)8(4)15)3-1-5(14)11(18)10(17)12(3)19-6/h1-2,18H	Oc1c(Cl)cc2c(oc3cc(Cl)c(Cl)c(Cl)c23)c1Cl	C12H3Cl5O2	356.41600	DLGPRCXDKCFDCG-UHFFFAOYSA-N	2,4,7,8,9-Pentachloro-3-dibenzofuranol				cas	166892-31-5;	;kegg	C15244;	;reaxys	8433896;	;formula	C12H3Cl5O2
chebi:34074				1-Dodecanoyl-2-hexadecanoyl-3-octadecanoyl-sn-glycerol		C49H94O6	InChI=1S/C49H94O6/c1-4-7-10-13-16-19-21-23-24-26-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-25-22-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3	779.269	1-Dodecanoyl-2-hexadecanoyl-3-octadecanoyl-sn-glycerol	HBNALZRPCNRSPZ-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC		chebi:17855		kegg	C13869;	;formula	C49H94O6
chebi:74766				3,5-dimethyluracil		140.13990	IIDONYMEGWHGRU-UHFFFAOYSA-N	C6H8N2O2	3,5-dimethylpyrimidine-2,4(1H,3H)-dione	Cc1c[nH]c(=O)n(C)c1=O	InChI=1S/C6H8N2O2/c1-4-3-7-6(10)8(2)5(4)9/h3H,1-2H3,(H,7,10)	3-Methylthymine				cas	4160-77-4;	;pmid	5008934	5949487	15381779;	;formula	C6H8N2O2;	;reaxys	124130
chebi:83085				(3Z,6Z)-dodeca-3,6-dien-1-ylsulfamic acid		C12H23NO3S	DLEYFILNNFMARG-HZJYTTRNSA-N	InChI=1S/C12H23NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(14,15)16/h6-7,9-10,13H,2-5,8,11-12H2,1H3,(H,14,15,16)/b7-6-,10-9-	261.38100	CCCCC\\C=C/C\\C=C/CCNS(O)(=O)=O	(3Z,6Z)-dodeca-3,6-dien-1-ylsulfamic acid		chebi:35719		formula	C12H23NO3S
chebi:44671				1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-4(1H)-one		1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-4(1H)-one	1-(BETA-D-RIBOFURANOSYL)-PYRIDIN-4-ONE-5'-PHOSPHATE	InChI=1S/C10H14NO8P/c12-6-1-3-11(4-2-6)10-9(14)8(13)7(19-10)5-18-20(15,16)17/h1-4,7-10,13-14H,5H2,(H2,15,16,17)/t7-,8-,9-,10-/m1/s1	SMHHXNJIRLTYFN-ZYUZMQFOSA-N	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H])n1c([H])c([H])c(=O)c([H])c1[H]	C10H14NO8P	307.19386				pdbechem	ONE;	;formula	C10H14NO8P
chebi:34890				2-nitrofuran		C4H3NO3	5-Nitrofuran	FUBFWTUFPGFHOJ-UHFFFAOYSA-N	[O-][N+](=O)c1ccco1	113.07150	2-nitrofuran	InChI=1S/C4H3NO3/c6-5(7)4-2-1-3-8-4/h1-3H				beilstein	112523;	;cas	609-39-2;	;kegg	C14414;	;formula	C4H3NO3
chebi:30889				L-threo-isocitric acid		(1S,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid	C6H8O7	3-carboxy-2,3-dideoxy-D-threo-pentaric acid	ODBLHEXUDAPZAU-FONMRSAGSA-N	O[C@@H]([C@@H](CC(O)=O)C(O)=O)C(O)=O	InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m1/s1	192.12352		chebi:30887		beilstein	1727948;	;reaxys	1727948;	;formula	C6H8O7
chebi:80468				Delphinidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)		C36H37O19	QBLJGCXJENARAY-QHVGLBQHSA-O	InChI=1S/C36H36O19/c37-12-24-28(44)30(46)32(48)36(54-24)53-23-11-18-21(51-34(23)15-7-19(40)27(43)20(41)8-15)9-17(39)10-22(18)52-35-33(49)31(47)29(45)25(55-35)13-50-26(42)6-3-14-1-4-16(38)5-2-14/h1-11,24-25,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/p+1/t24-,25-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1	OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	773.66760		chebi:71583		kegg	C16351;	;knapsack	C00014820;	;formula	C36H37O19
chebi:71497				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc	1559.38450	Manalpha1-6(Manalpha1-2Manalpha1-3)Manalpha1-6(Manalpha2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	Mana1-6(Mana1-2Mana1-3)Mana1-6(Mana1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	Manalpha1-2Manalpha1-3(Manalpha1-6(Manalpha1-2Manalpha1-3)Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	C58H98N2O46	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	GFVBKDZWMUKRBS-XJSVOYEISA-N	InChI=1S/C58H98N2O46/c1-12(68)59-23-32(77)44(19(8-66)92-50(23)89)101-51-24(60-13(2)69)33(78)45(20(9-67)98-51)102-56-43(88)47(104-58-49(38(83)29(74)18(7-65)97-58)106-55-41(86)36(81)27(72)16(5-63)95-55)31(76)22(100-56)11-91-53-42(87)46(30(75)21(99-53)10-90-52-39(84)34(79)25(70)14(3-61)93-52)103-57-48(37(82)28(73)17(6-64)96-57)105-54-40(85)35(80)26(71)15(4-62)94-54/h14-58,61-67,70-89H,3-11H2,1-2H3,(H,59,68)(H,60,69)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46+,47+,48+,49+,50-,51+,52+,53+,54-,55-,56+,57-,58-/m1/s1				pmid	19443021	25568069;	;formula	C58H98N2O46
chebi:99668				N-[(4R,7R,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		InChI=1S/C25H34N4O7/c1-15-11-29(23(30)14-33-5)16(2)13-35-21-8-7-18(26-24(31)20-9-17(3)36-27-20)10-19(21)25(32)28(4)12-22(15)34-6/h7-10,15-16,22H,11-14H2,1-6H3,(H,26,31)/t15-,16-,22-/m1/s1	502.561	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	QUVWWXZLNVGVGD-XCGNWRKASA-N	C25H34N4O7		chebi:24995		lincs	LSM-11047;	;formula	C25H34N4O7
chebi:58886				1D-myo-inositol 2-ammonio-2-deoxy-alpha-D-glucopyranoside		[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/p+1/t2-,3-,4-,5-,6-,7-,8+,9-,10-,11-,12-/m1/s1	HEPUIGACZYVUCD-LFIKJOHQSA-O	342.31970	1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside	C12H24NO10	1-O-(2-azaniumyl-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol				formula	C12H24NO10
chebi:101679				LSM-13042		KKDNYDXSJAWXCE-LJKQEARRSA-N	InChI=1S/C29H35N3O5/c1-18-14-32(19(2)16-33)28(34)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-36-26(18)15-31(5)29(35)27-20(3)30-37-21(27)4/h6-13,18-19,26,33H,14-17H2,1-5H3/t18-,19-,26-/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=C(ON=C4C)C)[C@H](C)CO	505.606	C29H35N3O5				lincs	LSM-13042;	;formula	C29H35N3O5
chebi:122373				N-[(2S,3R,6S)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		InChI=1S/C21H34N4O5/c26-14-18-17(22-20(27)15-6-11-29-12-7-15)4-3-16(30-18)5-10-25-13-19(23-24-25)21(28)8-1-2-9-21/h13,15-18,26,28H,1-12,14H2,(H,22,27)/t16-,17+,18+/m0/s1	C21H34N4O5	INOAIBAAQYWPCB-RCCFBDPRSA-N	C1CCC(C1)(C2=CN(N=N2)CC[C@@H]3CC[C@H]([C@H](O3)CO)NC(=O)C4CCOCC4)O	422.519				lincs	LSM-33816;	;formula	C21H34N4O5
chebi:15611		chebi:45442	chebi:12609	chebi:9029	chebi:45614	chebi:15065	chebi:10876	chebi:21765	chebi:45531	chebi:45381		sarcosine		Sar	N-Methylglycine	SARCOSINE	(methylamino)acetic acid	methylaminoacetic acid	sarcosinic acid	L-sarcosine	C3H7NO2	FSYKKLYZXJSNPZ-UHFFFAOYSA-N	InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)	89.09322	MeGly	(methylamino)ethanoic acid	Sarcosine	CNCC(O)=O	N-methylaminoacetic acid	sarcosine		chebi:21766	chebi:66933		wikipedia	Sarcosine;	;um-bbd_compid	c0135;	;pdbechem	SAR;	;kegg	C00213;	;formula	C3H7NO2;	;beilstein	1699442;	;metacyc	SARCOSINE;	;pmid	19944746	17095900	19433577	11850512	19577367	17901997	15331688	16154544	19619564	15023571	11272730	17190852;	;cas	107-97-1;	;hmdb	HMDB00271;	;gmelin	2018;	;reaxys	1699442
chebi:18268		chebi:21018	chebi:12976	chebi:4181		D-glucurono-6,3-lactone		D-Glucuronic acid lactone	[H][C@@]1(OC(=O)[C@@H](O)[C@H]1O)[C@@H](O)C=O	C6H8O6	D-Glucurone	176.12412	D-Glucurono-3,6-lactone	D-Glucuronolactone	UYUXSRADSPPKRZ-SKNVOMKLSA-N	Glucofuranurono-6,3-lactone	D-glucurono-6,3-lactone	Glucurolactone	Glucurone	InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1	D-Glucofuranuronic acid, gamma-lactone		chebi:24301		cas	32449-92-6;	;kegg	D01800	C02670;	;formula	C6H8O6
chebi:112131				1-(4-chlorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33ClN4O4	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C25H33ClN4O4/c1-16-13-29(3)17(2)15-34-22-11-10-20(12-21(22)24(31)30(4)14-23(16)33-5)28-25(32)27-19-8-6-18(26)7-9-19/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17+,23+/m1/s1	UTSKQZKBDSTIJA-DGGJZMOXSA-N	489.008		chebi:24995		lincs	LSM-23543;	;formula	C25H33ClN4O4
chebi:127365				(8S,9S,10R)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		434.575	InChI=1S/C26H34N4O2/c31-18-24-25(20-11-9-19(10-12-20)21-6-5-13-27-16-21)23-17-29(14-3-4-15-30(23)24)26(32)28-22-7-1-2-8-22/h5-6,9-13,16,22-25,31H,1-4,7-8,14-15,17-18H2,(H,28,32)/t23-,24+,25+/m1/s1	RPTGGNGSRVNLFR-DSITVLBTSA-N	C26H34N4O2	C1CCC(C1)NC(=O)N2CCCCN3[C@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CN=CC=C5				lincs	LSM-38923;	;formula	C26H34N4O2
chebi:90389				(1R,2R,5S)-AH23848		(4Z)-7-[(1R,2R,5S)-5-[([1,1'-biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl]hept-4-enoic acid	(-)-AH 23848	[C@H]1([C@H]([C@H](CC1=O)OCC2=CC=C(C=C2)C=3C=CC=CC3)CC/C=C\\CCC(O)=O)N4CCOCC4	477.593	IOFUFYLETVNNRF-OSAZKUMMSA-N	InChI=1S/C29H35NO5/c31-26-20-27(35-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-34-19-17-30/h1-5,8-9,12-15,25,27,29H,6-7,10-11,16-21H2,(H,32,33)/b2-1-/t25-,27-,29+/m0/s1	C29H35NO5		chebi:90393		reaxys	11714447;	;formula	C29H35NO5
chebi:79274				1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine		(2R)-2-[(3-carboxypropanoyl)oxy]-3-(hexadecyloxy)propyl 2-(trimethylammonio)ethyl phosphate	ZSRRCEDBZQNHMN-AREMUKBSSA-N	CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC(O)=O	1-palmityl-2-succinyl-sn-glycero-3-phosphocholine	C28H56NO9P	InChI=1S/C28H56NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-35-24-26(38-28(32)20-19-27(30)31)25-37-39(33,34)36-23-21-29(2,3)4/h26H,5-25H2,1-4H3,(H-,30,31,33,34)/t26-/m1/s1	581.71930		chebi:36702		reaxys	9678824;	;formula	C28H56NO9P
chebi:95976				1-[[(2R,3S)-8-(2-benzofuranyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclohexyl-1-methylurea		KMTGVSKWCLJEFS-VKIDHGPPSA-N	534.648	InChI=1S/C30H38N4O5/c1-19-16-34(20(2)18-35)29(36)24-13-22(26-14-21-9-7-8-12-25(21)38-26)15-31-28(24)39-27(19)17-33(3)30(37)32-23-10-5-4-6-11-23/h7-9,12-15,19-20,23,27,35H,4-6,10-11,16-18H2,1-3H3,(H,32,37)/t19-,20+,27-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC4=CC=CC=C4O3)O[C@H]1CN(C)C(=O)NC5CCCCC5)[C@H](C)CO	C30H38N4O5				lincs	LSM-7355;	;formula	C30H38N4O5
chebi:129431				(6R,7S,8S)-8-(hydroxymethyl)-7-[4-(4-methoxyphenyl)phenyl]-4-(phenylmethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		428.524	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)CC5=CC=CC=C5	XSDFHOHDMKHWQT-WEWMWRJBSA-N	InChI=1S/C27H28N2O3/c1-32-23-13-11-21(12-14-23)20-7-9-22(10-8-20)27-24-16-28(15-19-5-3-2-4-6-19)17-26(31)29(24)25(27)18-30/h2-14,24-25,27,30H,15-18H2,1H3/t24-,25+,27-/m0/s1	C27H28N2O3				lincs	LSM-40982;	;formula	C27H28N2O3
chebi:96723				N-[[(4S,5S)-8-[2-(4-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		C25H29FN2O5S	AHLJWBISIVXZIU-LLJLJFOGSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)F)O[C@@H]1CN(C)C(=O)C)[C@@H](C)CO	488.574	InChI=1S/C25H29FN2O5S/c1-17-14-28(18(2)16-29)34(31,32)25-12-9-21(6-5-20-7-10-22(26)11-8-20)13-23(25)33-24(17)15-27(4)19(3)30/h7-13,17-18,24,29H,14-16H2,1-4H3/t17-,18-,24+/m0/s1				lincs	LSM-8102;	;formula	C25H29FN2O5S
chebi:88826				Tetrahydro-2,5-dimethyl-2H-pyranmethanol		InChI=1S/C8H16O2/c1-7-3-4-8(2,6-9)10-5-7/h7,9H,3-6H2,1-2H3	BJQJGDGEKXRYBA-UHFFFAOYSA-N	CC1CCC(C)(CO)OC1	(2,5-dimethyloxan-2-yl)methanol	144.212	C8H16O2				hmdb	HMDB61931;	;formula	C8H16O2
chebi:112420				2-[[3-cyano-6-(2-furanyl)-4-(trifluoromethyl)-2-pyridinyl]thio]-N,N-diethylacetamide		C17H16F3N3O2S	383.390	ILECOIDDBKYPMO-UHFFFAOYSA-N	CCN(CC)C(=O)CSC1=C(C(=CC(=N1)C2=CC=CO2)C(F)(F)F)C#N	InChI=1S/C17H16F3N3O2S/c1-3-23(4-2)15(24)10-26-16-11(9-21)12(17(18,19)20)8-13(22-16)14-6-5-7-25-14/h5-8H,3-4,10H2,1-2H3		chebi:35683		lincs	LSM-23832;	;formula	C17H16F3N3O2S
chebi:82079				Fenitropan		281.26130	C13H15NO6	InChI=1S/C13H15NO6/c1-9(15)19-8-12(14(17)18)13(20-10(2)16)11-6-4-3-5-7-11/h3-7,12-13H,8H2,1-2H3/t12-,13+/m1/s1	CC(=O)OC[C@H]([C@@H](OC(C)=O)c1ccccc1)[N+]([O-])=O	AYBALPYBYZFKDS-OLZOCXBDSA-N				cas	65934-95-4;	;kegg	C18938;	;formula	C13H15NO6
chebi:129079				cyclopentyl-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-methylsulfonyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)C(=O)C5CCCC5)S(=O)(=O)C)CO	InChI=1S/C25H35N3O5S/c1-26-20-14-18(33-2)8-9-19(20)22-23(26)21(15-29)28(34(3,31)32)16-25(22)10-12-27(13-11-25)24(30)17-6-4-5-7-17/h8-9,14,17,21,29H,4-7,10-13,15-16H2,1-3H3/t21-/m1/s1	UBJYUKMAXHHYHD-OAQYLSRUSA-N	489.630	C25H35N3O5S				lincs	LSM-40631;	;formula	C25H35N3O5S
chebi:6657				Mallotophenone		InChI=1S/C21H24O8/c1-8-16(24)14(10(3)22)18(26)12(20(8)28-5)7-13-19(27)15(11(4)23)17(25)9(2)21(13)29-6/h24-27H,7H2,1-6H3	Mallotophenone	JXSPGOIAWPYMGS-UHFFFAOYSA-N	C21H24O8	COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c(O)c(C(C)=O)c(O)c(C)c1OC	404.411				cas	98569-63-2;	;kegg	C10708;	;knapsack	C00002702;	;formula	C21H24O8
chebi:60842				(2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid		N[C@@H]1[C@H](O)C=CC=C1C(O)=O	(2S,3R)-2-amino-2,3-dihydro-3-hydroxybenzoic acid	XBTXTLKLSHACSS-RITPCOANSA-N	155.15130	(5R,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid	InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6+/m1/s1	C7H9NO3		chebi:60841		formula	C7H9NO3
chebi:129201				(8R,9S,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	InChI=1S/C30H32N4O3/c1-37-28-10-3-2-9-25(28)32-30(36)33-15-4-5-16-34-26(19-33)29(27(34)20-35)23-13-11-22(12-14-23)24-8-6-7-21(17-24)18-31/h2-3,6-14,17,26-27,29,35H,4-5,15-16,19-20H2,1H3,(H,32,36)/t26-,27-,29-/m0/s1	C30H32N4O3	496.601	WYTFSBUXHVGTCT-YCVJPRETSA-N		chebi:18379		lincs	LSM-40752;	;formula	C30H32N4O3
chebi:66455				scutianthraquinone C		dimethyl 1,2',5',6,9'-pentahydroxy-4',8-dimethyl-9,10,10'-trioxo-9,9',10,10'-tetrahydro-2,9'-bianthracene-3',7-dicarboxylate	JFUFATWECSQGDK-UHFFFAOYSA-N	InChI=1S/C34H24O12/c1-12-22-15(10-20(36)24(12)32(42)45-3)28(38)14-8-9-17(29(39)26(14)30(22)40)34(44)16-6-5-7-19(35)27(16)31(41)23-13(2)25(33(43)46-4)21(37)11-18(23)34/h5-11,35-37,39,44H,1-4H3	COC(=O)c1c(O)cc2C(=O)c3ccc(c(O)c3C(=O)c2c1C)C1(O)c2cccc(O)c2C(=O)c2c(C)c(C(=O)OC)c(O)cc12	624.54720	C34H24O12		chebi:25248	chebi:37484		reaxys	19363280;	;formula	C34H24O12;	;pmid	19282186
chebi:76146				(2S,3R)-cis-epsilon-viniferin		InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1-/t27-,28-/m1/s1	Oc1ccc(cc1)\\C=C/c1cc(O)cc2O[C@@H]([C@@H](c12)c1cc(O)cc(O)c1)c1ccc(O)cc1	FQWLMRXWKZGLFI-MCHLLNEWSA-N	C28H22O6	454.47070	5-{(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol				formula	C28H22O6
chebi:38223				diamantane		ZICQBHNGXDOVJF-UHFFFAOYSA-N	C14H20	diadamantane	decahydro-3,5,1,7-(1,2,3,4)butanetetraylnaphthalene	InChI=1S/C14H20/c1-7-2-12-10-4-8-5-11(9(1)10)13(3-7)14(12)6-8/h7-14H,1-6H2	pentacyclo[7.3.1.1(4,12).0(2,7).0(6,11)]tetradecane	188.30860	C1C2CC3C4CC5CC(C14)C(C2)C3C5	congressane				cas	2292-79-7;	;beilstein	1904934;	;formula	C14H20
chebi:98425				N-[(2R,3S,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide		InChI=1S/C18H25FN2O4/c1-2-17(23)21-15-8-7-13(25-16(15)11-22)9-18(24)20-10-12-5-3-4-6-14(12)19/h3-6,13,15-16,22H,2,7-11H2,1H3,(H,20,24)(H,21,23)/t13-,15+,16+/m1/s1	352.401	C18H25FN2O4	CCC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CC(=O)NCC2=CC=CC=C2F	BYMJCSXXYVSKMN-KBMXLJTQSA-N				lincs	LSM-9804;	;formula	C18H25FN2O4
chebi:91107				SB 415286		3-(3-chloro-4-hydroxyphenylamino)-4-(4-nitrophenyl)-1H-pyrrole-2,5-dione	N1C(C(=C(C1=O)NC2=CC=C(C(=C2)Cl)O)C3=CC=CC=C3[N+]([O-])=O)=O	SB-415286	359.721	C16H10ClN3O5	InChI=1S/C16H10ClN3O5/c17-10-7-8(5-6-12(10)21)18-14-13(15(22)19-16(14)23)9-3-1-2-4-11(9)20(24)25/h1-7,21H,(H2,18,19,22,23)	SB415286	PQCXVIPXISBFPN-UHFFFAOYSA-N	3-(3-chloro-4-hydroxyanilino)-4-(2-nitrophenyl)-1H-pyrrole-2,5-dione		chebi:55417		cas	264218-23-7;	;lincs	LSM-3719;	;pmid	18938143	11279265	18342477	12950267	23871716	14729058	22776263	15950778	11696357	24228880	24176578	18502415	12960765;	;formula	C16H10ClN3O5;	;reaxys	8795652
chebi:104371				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C24H34N4O5S	InChI=1S/C24H34N4O5S/c1-17-13-28(14-20-8-6-7-11-25-20)18(2)16-33-22-12-19(26-34(5,30)31)9-10-21(22)24(29)27(3)15-23(17)32-4/h6-12,17-18,23,26H,13-16H2,1-5H3/t17-,18+,23+/m1/s1	490.618	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3	VKVFXZDQZTZVBL-STSQHVNTSA-N		chebi:24995		lincs	LSM-15735;	;formula	C24H34N4O5S
chebi:58882				phosphinothricin(1-)		180.11890	CP([O-])(=O)CCC([NH3+])C([O-])=O	C5H11NO4P	phosphinothricin	2-azaniumyl-4-(methylphosphinato)butanoate	IAJOBQBIJHVGMQ-UHFFFAOYSA-M	InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/p-1	2-ammonio-4-(methylphosphinato)butanoate				formula	C5H11NO4P
chebi:108922				4,4,4-trifluoro-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC)[C@H](C)CO	InChI=1S/C29H38F3N3O5/c1-19-15-35(20(2)18-36)28(38)14-22-13-23(33-27(37)11-12-29(30,31)32)7-10-25(22)40-26(19)17-34(3)16-21-5-8-24(39-4)9-6-21/h5-10,13,19-20,26,36H,11-12,14-18H2,1-4H3,(H,33,37)/t19-,20+,26+/m0/s1	IUJLOVQYFFXLDN-OUDXUNEISA-N	565.625	C29H38F3N3O5				lincs	LSM-20320;	;formula	C29H38F3N3O5
chebi:122760				N-[(4R,7R,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		475.579	C25H37N3O6	WEZMNWQXUMSVMO-DRSNIGMVSA-N	InChI=1S/C25H37N3O6/c1-16-12-28(23(29)15-32-4)17(2)14-34-21-10-9-19(26-24(30)18-7-6-8-18)11-20(21)25(31)27(3)13-22(16)33-5/h9-11,16-18,22H,6-8,12-15H2,1-5H3,(H,26,30)/t16-,17-,22-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC		chebi:24995		lincs	LSM-34203;	;formula	C25H37N3O6
chebi:96981				1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)N=N2)[C@@H](C)CO	526.553	QOPMKJNNAFOQDN-FIKGOQFSSA-N	InChI=1S/C24H33F3N6O4/c1-16-11-33(17(2)14-34)22(35)8-5-9-32-12-20(29-30-32)15-37-21(16)13-31(3)23(36)28-19-7-4-6-18(10-19)24(25,26)27/h4,6-7,10,12,16-17,21,34H,5,8-9,11,13-15H2,1-3H3,(H,28,36)/t16-,17-,21-/m0/s1	C24H33F3N6O4		chebi:24995		lincs	LSM-8360;	;formula	C24H33F3N6O4
chebi:76945				manool		(13R)-manool	(3R)-3-methyl-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-1-en-3-ol	InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m0/s1	(13R)-Labda-8(20),14-dien-13-ol	(+)-manool	labda-8(17),14-dien-13(R)-ol	(13R)-labda-8(27),14-dien-13-ol	C[C@@](O)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C	290.48340	C20H34O	CECREIRZLPLYDM-QGZVKYPTSA-N	(5S,9S,10S,13R)-labda-8(17),14-dien-13-ol	manool		chebi:26878		formula	C20H34O;	;cas	596-85-0;	;patent	WO2011123948;	;reaxys	5273610;	;metacyc	CPD-14028;	;pmid	20438328	21290071	22040000	22101836	20132046	22834731	14695810	23351362	20397107	20839641
chebi:97105				2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		C23H27N3O4	409.479	GWEQQAXOIQTOQH-QYRPDUKASA-N	InChI=1S/C23H27N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-12,16,19-21,27H,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19-,20-,21-/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3				lincs	LSM-8484;	;formula	C23H27N3O4
chebi:51491				cascade yellow		COc1ccc(cc1S([O-])(=O)=O)-c1cnc(o1)-c1cc[n+](Cc2cccc(c2)C(=O)ON2C(=O)CCC2=O)cc1	C27H21N3O9S	InChI=1S/C27H21N3O9S/c1-37-21-6-5-19(14-23(21)40(34,35)36)22-15-28-26(38-22)18-9-11-29(12-10-18)16-17-3-2-4-20(13-17)27(33)39-30-24(31)7-8-25(30)32/h2-6,9-15H,7-8,16H2,1H3	PTIUZRZHZRYCJE-UHFFFAOYSA-N	5-{2-[1-(3-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}benzyl)pyridinium-4-yl]-1,3-oxazol-5-yl}-2-methoxybenzenesulfonate	563.53646		chebi:22713		formula	C27H21N3O9S
chebi:74589				Ser-tRNA(Sec) polyanion		L-Seryl-tRNA(Sec)	C13H21NO12PR2(C5H7O6PR)n				kegg	C06481;	;formula	C13H21NO12PR2(C5H7O6PR)n
chebi:112084				4-chloro-N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		InChI=1S/C24H32ClN3O5S/c1-16-13-27(3)17(2)15-33-22-11-8-19(12-21(22)24(29)28(4)14-23(16)32-5)26-34(30,31)20-9-6-18(25)7-10-20/h6-12,16-17,23,26H,13-15H2,1-5H3/t16-,17+,23-/m0/s1	C24H32ClN3O5S	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C	510.048	PRLREIFIMPFNBP-MFEFFIJZSA-N		chebi:24995		lincs	LSM-23497;	;formula	C24H32ClN3O5S
chebi:121762				6-[[(2S)-1-oxo-2-(4-oxo-1,2,3-benzotriazin-3-yl)propyl]amino]hexanoic acid		InChI=1S/C16H20N4O4/c1-11(15(23)17-10-6-2-3-9-14(21)22)20-16(24)12-7-4-5-8-13(12)18-19-20/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,17,23)(H,21,22)/t11-/m0/s1	C16H20N4O4	C[C@@H](C(=O)NCCCCCC(=O)O)N1C(=O)C2=CC=CC=C2N=N1	332.355	JLDCBCSVNNFBMZ-NSHDSACASA-N				lincs	LSM-33205;	;formula	C16H20N4O4
chebi:63130				Ile-AlaPsi(CH2CH2)Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		1581.71920	L-isoleucyl-(5S)-5-aminohexanoyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O	FHWMUGDNUJQMMY-TXRDLVKXSA-N	InChI=1S/C69H112N16O26/c1-5-35(2)55(73)67(107)77-36(3)13-11-18-49(89)80-45(29-38-14-7-6-8-15-38)65(105)82-41(20-19-39(30-71)110-69-59(99)58(98)57(97)47(34-86)111-69)61(101)75-32-50(90)78-43(22-25-53(93)94)63(103)81-42(21-24-48(72)88)62(102)76-33-52(92)85-28-12-17-46(85)66(106)83-40(16-9-10-27-70)60(100)74-31-51(91)79-44(23-26-54(95)96)64(104)84-56(37(4)87)68(108)109/h6-8,14-15,35-37,39-47,55-59,69,86-87,97-99H,5,9-13,16-34,70-71,73H2,1-4H3,(H2,72,88)(H,74,100)(H,75,101)(H,76,102)(H,77,107)(H,78,90)(H,79,91)(H,80,89)(H,81,103)(H,82,105)(H,83,106)(H,84,104)(H,93,94)(H,95,96)(H,108,109)/t35-,36-,37+,39+,40-,41-,42-,43-,44-,45-,46-,47+,55-,56-,57-,58-,59+,69+/m0/s1	IleAlaPsi(CH2CH2)GlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr	C69H112N16O26		chebi:24396		pmid	21766871;	;formula	C69H112N16O26
chebi:105714				3-[2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethyl]-1,1-bis(phenylmethyl)urea		C24H23Cl2FN2O	InChI=1S/C24H23Cl2FN2O/c1-17-12-13-20(14-21(17)27)22(23(25)26)28-24(30)29(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-14,22-23H,15-16H2,1H3,(H,28,30)	ATDPQEPHNOQBOD-UHFFFAOYSA-N	445.357	CC1=C(C=C(C=C1)C(C(Cl)Cl)NC(=O)N(CC2=CC=CC=C2)CC3=CC=CC=C3)F				lincs	LSM-17076;	;formula	C24H23Cl2FN2O
chebi:78166				2-lysophosphatidate(2-)		OC(COC([*])=O)COP([O-])([O-])=O	1-acylglycero-3-phosphate	C4H6O7PR	1-acylglycerol 3-phosphate(2-)		chebi:78172		formula	C4H6O7PR
chebi:96641				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid phenyl ester		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC=CC=C3)N=N2)[C@@H](C)CO	459.540	NWYXEXAEFWIOJN-LVCYWYKZSA-N	C23H33N5O5	InChI=1S/C23H33N5O5/c1-17-12-28(18(2)15-29)22(30)10-7-11-27-13-19(24-25-27)16-32-21(17)14-26(3)23(31)33-20-8-5-4-6-9-20/h4-6,8-9,13,17-18,21,29H,7,10-12,14-16H2,1-3H3/t17-,18+,21-/m1/s1		chebi:24995		lincs	LSM-8020;	;formula	C23H33N5O5
chebi:116395				N-(4-fluorophenyl)-5-methyl-1H-indole-2-carboxamide		InChI=1S/C16H13FN2O/c1-10-2-7-14-11(8-10)9-15(19-14)16(20)18-13-5-3-12(17)4-6-13/h2-9,19H,1H3,(H,18,20)	CC1=CC2=C(C=C1)NC(=C2)C(=O)NC3=CC=C(C=C3)F	C16H13FN2O	268.286	VAORNMWYMRWFNM-UHFFFAOYSA-N				lincs	LSM-27849;	;formula	C16H13FN2O
chebi:118036				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]benzamide		C1C[C@H]([C@@H](O[C@H]1CC(=O)N2CCN(CC2)C3=CC=CC=C3)CO)NC(=O)C4=CC=CC=C4	437.532	InChI=1S/C25H31N3O4/c29-18-23-22(26-25(31)19-7-3-1-4-8-19)12-11-21(32-23)17-24(30)28-15-13-27(14-16-28)20-9-5-2-6-10-20/h1-10,21-23,29H,11-18H2,(H,26,31)/t21-,22-,23+/m1/s1	AVWHUTQXLFJWQV-ZLNRFVROSA-N	C25H31N3O4				lincs	LSM-29485;	;formula	C25H31N3O4
chebi:128516				(6S,7R,8R)-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C25H28FN3O4/c26-20-3-1-2-19(12-20)17-4-6-18(7-5-17)25-21-13-28(15-24(32)29(21)22(25)16-30)23(31)14-27-8-10-33-11-9-27/h1-7,12,21-22,25,30H,8-11,13-16H2/t21-,22+,25-/m1/s1	C25H28FN3O4	453.507	RQPOLBJBOCWUQJ-OTNCWRBYSA-N	C1COCCN1CC(=O)N2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F				lincs	LSM-40070;	;formula	C25H28FN3O4
chebi:128644				1-(4-fluorophenyl)-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		InChI=1S/C32H36F4N4O4/c1-20-16-40(21(2)19-41)30(42)15-23-14-27(38-31(43)37-26-10-8-25(33)9-11-26)12-13-28(23)44-29(20)18-39(3)17-22-4-6-24(7-5-22)32(34,35)36/h4-14,20-21,29,41H,15-19H2,1-3H3,(H2,37,38,43)/t20-,21+,29+/m0/s1	RAWKXIVYXKZPFJ-BNJCFXFUSA-N	C32H36F4N4O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	616.647				lincs	LSM-40198;	;formula	C32H36F4N4O4
chebi:101860				LSM-13221		C25H35N3O6	C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20-,21+,22+/m0/s1	XYLRKRISJMFHFX-WROXGLCASA-N	473.563		chebi:24995		lincs	LSM-13221;	;formula	C25H35N3O6
chebi:89379				Gamma-CEHC		gamma-CEHC	VMJQLPNCUPGMNQ-UHFFFAOYSA-N	C15H20O3	3-(2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl)propanoic acid	264.317	C15H20O4	InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)	O1C(CCC=2C1=C(C(=C(C2)O)C)C)(CCC(O)=O)C				cas	178167-77-6;	;hmdb	HMDB01931;	;pmid	11841923	15493460;	;formula	C15H20O3	C15H20O4
chebi:31368				cefepime hydrochloride		LRAJHPGSGBRUJN-OMIVUECESA-N	Cefepime hydrochloride	1-{[(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-methylpyrrolidinium chloride hydrochloride--water (1/1)	571.49800	1-(((6R,7R)-7-(2-(2-amino-4-thiazolyl)glyoxylamido)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3- yl)methyl)-1-methylpyrrolidinium chloride, 7(2)-(Z)-(O-methyloxime) monohydrochloride monohydrate	O.Cl.[Cl-].[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O	C19H28Cl2N6O6S2	Cefepime dihydrochloride	cefepime dihydrochloride monohydrate	InChI=1S/C19H24N6O5S2.2ClH.H2O/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;;;/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29);2*1H;1H2/b23-12-;;;/t13-,17-;;;/m1.../s1	cefepime HCl	7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(1-methylpyrrolidinium-1-yl)methyl]-3,4-didehydrocepham-4-carboxylic acid chloride hydrochloride--water (1/1)	cefepime hydrochloride hydrate		chebi:23066		cas	123171-59-5;	;kegg	C12557	D01157;	;formula	C19H28Cl2N6O6S2
chebi:64121				P-factor		L-threonyl-L-tyrosyl-L-alanyl-L-alpha-aspartyl-L-phenylalanyl-L-leucyl-L-arginyl-L-alanyl-L-tyrosyl-L-glutaminyl-L-seryl-L-tryptophyl-L-asparaginyl-L-threonyl-L-phenylalanyl-L-valyl-L-asparaginyl-L-prolyl-L-alpha-aspartyl-L-arginyl-L-prolyl-L-asparaginyl-L-leucine	InChI=1S/C128H182N34O37/c1-61(2)47-80(148-111(183)83(49-68-23-13-11-14-24-68)149-115(187)88(57-99(172)173)147-105(177)65(8)142-108(180)81(154-121(193)101(133)66(9)164)51-70-33-37-73(166)38-34-70)109(181)143-77(29-19-43-138-127(134)135)106(178)141-64(7)104(176)146-82(52-71-35-39-74(167)40-36-71)110(182)144-78(41-42-95(129)168)107(179)158-92(60-163)118(190)150-85(53-72-59-140-76-28-18-17-27-75(72)76)112(184)151-87(55-97(131)170)117(189)160-103(67(10)165)123(195)155-84(50-69-25-15-12-16-26-69)116(188)159-102(63(5)6)122(194)156-90(56-98(132)171)125(197)162-46-22-32-94(162)120(192)153-89(58-100(174)175)114(186)145-79(30-20-44-139-128(136)137)124(196)161-45-21-31-93(161)119(191)152-86(54-96(130)169)113(185)157-91(126(198)199)48-62(3)4/h11-18,23-28,33-40,59,61-67,77-94,101-103,140,163-167H,19-22,29-32,41-58,60,133H2,1-10H3,(H2,129,168)(H2,130,169)(H2,131,170)(H2,132,171)(H,141,178)(H,142,180)(H,143,181)(H,144,182)(H,145,186)(H,146,176)(H,147,177)(H,148,183)(H,149,187)(H,150,190)(H,151,184)(H,152,191)(H,153,192)(H,154,193)(H,155,195)(H,156,194)(H,157,185)(H,158,179)(H,159,188)(H,160,189)(H,172,173)(H,174,175)(H,198,199)(H4,134,135,138)(H4,136,137,139)/t64-,65-,66+,67+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,101-,102-,103-/m0/s1	TYADFLRAYQSWNTFVNPARPNL	LUNBMBVWKORSGN-TYEKWLQESA-N	2789.02030	CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(O)=O	C128H182N34O37	Thr-Tyr-Ala-Asp-Phe-Leu-Arg-Ala-Tyr-Gln-Ser-Trp-Asn-Thr-Phe-Val-Asn-Pro-Asp-Arg-Pro-Asn-Leu		chebi:15841	chebi:25905		formula	C128H182N34O37
chebi:97729				2-[(1S,3S,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		397.468	ISIKKEOWKJPDMG-UPSSIMKTSA-N	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=NC=C4	C22H27N3O4	InChI=1S/C22H27N3O4/c1-25(2)15-3-4-19-17(9-15)18-10-16(28-20(13-26)22(18)29-19)11-21(27)24-12-14-5-7-23-8-6-14/h3-9,16,18,20,22,26H,10-13H2,1-2H3,(H,24,27)/t16-,18+,20-,22-/m0/s1				lincs	LSM-9108;	;formula	C22H27N3O4
chebi:122724				N-[(5S,6S,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide		InChI=1S/C28H36FN3O4/c1-18-14-32(15-20-8-9-20)19(2)17-36-25-13-23(30-27(33)21-6-5-7-22(29)12-21)10-11-24(25)28(34)31(3)16-26(18)35-4/h5-7,10-13,18-20,26H,8-9,14-17H2,1-4H3,(H,30,33)/t18-,19-,26+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4CC4	497.603	C28H36FN3O4	QXMKZAKCOIHKOR-LZJCXSABSA-N		chebi:24995		lincs	LSM-34167;	;formula	C28H36FN3O4
chebi:32303				Xanthoxic acid		CC(\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\\C(O)=O	Xanthoxic acid	InChI=1S/C15H22O4/c1-10(7-12(17)18)5-6-15-13(2,3)8-11(16)9-14(15,4)19-15/h5-7,11,16H,8-9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t11-,14+,15-/m0/s1	XTFOFYSQUZTRGJ-SAZLWWCESA-N	C15H22O4	266.333				kegg	C13454;	;formula	C15H22O4
chebi:103495				4,4,4-trifluoro-N-[[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		NPRRWKGRZALGNG-PIXQIBFHSA-N	C30H47F3N4O6	InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)35-23-10-11-25-24(15-23)28(40)37(21(4)18-38)16-20(3)26(42-14-8-7-9-22(5)43-25)17-36(6)27(39)12-13-30(31,32)33/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H2,34,35,41)/t20-,21-,22-,26-/m1/s1	616.714	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F		chebi:24995		lincs	LSM-14839;	;formula	C30H47F3N4O6
chebi:110477				2-[(1R,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		391.462	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)N(C)C	InChI=1S/C20H29N3O5/c1-22(2)10-18(25)21-12-5-6-16-14(7-12)15-8-13(9-19(26)23(3)4)27-17(11-24)20(15)28-16/h5-7,13,15,17,20,24H,8-11H2,1-4H3,(H,21,25)/t13-,15+,17+,20-/m0/s1	QAHMIWPLJULOCY-XEQBAVFLSA-N	C20H29N3O5		chebi:22475		lincs	LSM-21924;	;formula	C20H29N3O5
chebi:8801				Reduced-(S)-usnate		InChI=1S/C18H18O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,10-11,21-23H,1-4H3/t10?,11-,18?/m1/s1	346.332	C18H18O7	Reduced-(S)-usnate	CC(=O)[C@@H]1C(O)=CC2Oc3c(c(O)c(C)c(O)c3C(C)=O)C2(C)C1=O	UBYJZHVTHFEIHI-ARAINJGVSA-N				kegg	C02747;	;formula	C18H18O7
chebi:32109				(Z)-roxithromycin		Roxithromycin	InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1	837.04662	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)\\C(=N\\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O	RXZBMPWDPOLZGW-HEWSMUCTSA-N	C41H76N2O15	(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-10-{[(2-methoxyethoxy)methoxy]imino}-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one		chebi:48844		kegg	C13173	D01710;	;formula	C41H76N2O15
chebi:34267				2-chloro-1,1'-biphenyl-4,4'-diol		2-Chloro-4,4'-biphenyldiol	Oc1ccc(cc1)-c1ccc(O)cc1Cl	SDDOUBZCBHJDLO-UHFFFAOYSA-N	C12H9ClO2	2-Chloro-(1,1'-biphenyl)-4,4'-diol	InChI=1S/C12H9ClO2/c13-12-7-10(15)5-6-11(12)8-1-3-9(14)4-2-8/h1-7,14-15H	220.65136	4,4'-dihydroxy-2'-chlorobiphenyl	2-chloro-[1,1'-biphenyl]-4,4'-diol				cas	56858-70-9;	;kegg	C14191;	;reaxys	8685962;	;formula	C12H9ClO2
chebi:87731				7alpha-hydroxy-3-oxo-5beta-cholan-24-oate		3-oxochenodeoxycholate	7alpha-hydroxy-3-oxo-5beta-cholan-24-oate	InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,17-,18+,19+,20-,22+,23+,24-/m1/s1	C24H37O4	KNVADAPHVNKTEP-CIGXQKLNSA-M	389.549	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)[H])C	(5beta,7alpha)-7-hydroxy-3-oxocholan-24-oate		chebi:36235		formula	C24H37O4
chebi:9673				triasulfuron		2-(2-chloroethoxy)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonamide	401.827	1-[2-(2-chloroethoxy)phenylsulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea	2-(2-chloroethoxy)-N-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]benzenesulfonamide	XOPFESVZMSQIKC-UHFFFAOYSA-N	C14H16ClN5O5S	C=1(NC(NS(C=2C(=CC=CC2)OCCCl)(=O)=O)=O)N=C(OC)N=C(N1)C	InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)		chebi:35618	chebi:76983		pesticides	triasulfuron;	;kegg	C10961;	;formula	C14H16ClN5O5S;	;cas	82097-50-5;	;patent	EP44808	US4514212;	;pmid	16785172	15648757	8539299	11853485	11048847	12926882;	;reaxys	7151883
chebi:38210				aminonaphthalenesulfonic acid		C10H9NO3S	aminonaphthalenesulfonic acid		chebi:37793	chebi:36336		formula	C10H9NO3S
chebi:22743				benzyl alcohols		benzylic alcohols	benzylic alcohol		chebi:33854		formula	
chebi:23217				cholines				chebi:35267		
chebi:48882				(R)-atropine		(+)-atropine	289.36946	tropan-3alpha-yl (2R)-3-hydroxy-2-phenylpropanoate	(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2R)-3-hydroxy-2-phenylpropanoate	CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@@H](CO)c1ccccc1	C17H23NO3	(+)-hyoscyamine	RKUNBYITZUJHSG-JJXSEGSLSA-N	InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m0/s1		chebi:78734		cas	13269-35-7;	;beilstein	91258;	;formula	C17H23NO3
chebi:92065				1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-1-benzopyran-8-yl]-3-phenyl-2-propen-1-one		DEZFNHCVIZBHBI-UHFFFAOYSA-N	InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3	CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C3=C(C(=C2O)C(=O)C=CC4=CC=CC=C4)OC(C=C3)(C)C)O)O	516.540	C30H28O8				lincs	LSM-2056;	;formula	C30H28O8
chebi:117303				N-[(1R,3R,4aR,9aS)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		LBWAYGFZRYCTOK-UZTLAZMVSA-N	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	InChI=1S/C27H30N2O7/c30-13-24-27-20(19-9-17(4-6-21(19)36-27)29-26(32)8-15-1-2-15)10-18(35-24)11-25(31)28-12-16-3-5-22-23(7-16)34-14-33-22/h3-7,9,15,18,20,24,27,30H,1-2,8,10-14H2,(H,28,31)(H,29,32)/t18-,20-,24-,27+/m1/s1	494.537	C27H30N2O7				lincs	LSM-28752;	;formula	C27H30N2O7
chebi:36276				sodium taurocholate		[Na+].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=O	monosodium N-choloyltaurinate	sodium 2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate	taurocholate sodium	JAJWGJBVLPIOOH-IZYKLYLVSA-M	taurocholic acid sodium salt	sodium taurocholate	537.68587	InChI=1S/C26H45NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1	taurocholate sodium salt	C26H44NNaO7S				cas	145-42-6;	;beilstein	3901620;	;formula	C26H44NNaO7S
chebi:90907				protodeoxyviolaceinate		340.356	3,5-di(1H-indol-3-yl)-1H-pyrrole-2-carboxylate	C21H14N3O2	InChI=1S/C21H15N3O2/c25-21(26)20-14(15-10-22-17-7-3-1-5-12(15)17)9-19(24-20)16-11-23-18-8-4-2-6-13(16)18/h1-11,22-24H,(H,25,26)/p-1	SFLGFRJGKHRRID-UHFFFAOYSA-M	protodeoxyviolaceinate	N1C(=CC(=C1C(=O)[O-])C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=CC=C5		chebi:35757		metacyc	CPD-14320;	;formula	C21H14N3O2;	;pmid	21779844
chebi:124400				N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)C(=O)NC5CCCCC5)[C@H](C)CO	ZSZRFUWYOKUGNE-INEJIFKHSA-N	C34H45N5O5	603.753	InChI=1S/C34H45N5O5/c1-22-18-39(23(2)21-40)33(42)28-17-26(35-32(41)16-24-19-37(3)29-13-9-8-12-27(24)29)14-15-30(28)44-31(22)20-38(4)34(43)36-25-10-6-5-7-11-25/h8-9,12-15,17,19,22-23,25,31,40H,5-7,10-11,16,18,20-21H2,1-4H3,(H,35,41)(H,36,43)/t22-,23+,31+/m0/s1				lincs	LSM-35842;	;formula	C34H45N5O5
chebi:3372				capreomycin sulfate		Capreomycin sulfate	capreomycin sulfates	C25H43N14O7R.H2O4S		chebi:3371		cas	1405-37-4;	;kegg	D00135;	;formula	C25H43N14O7R.H2O4S
chebi:98280				LSM-9659		487.591	InChI=1S/C29H33N3O4/c33-17-22-24-16-31-23(14-13-21(28(31)35)12-11-18-5-2-1-3-6-18)26(32(24)29(36)20-7-4-8-20)25(22)27(34)30-15-19-9-10-19/h1-3,5-6,11-14,19-20,22,24-26,33H,4,7-10,15-17H2,(H,30,34)/t22-,24-,25+,26+/m1/s1	IAXCLMCZIRASFG-BPHNFWMXSA-N	C29H33N3O4	C1CC(C1)C(=O)N2[C@@H]3CN4C(=CC=C(C4=O)C=CC5=CC=CC=C5)[C@H]2[C@H]([C@@H]3CO)C(=O)NCC6CC6		chebi:46770		lincs	LSM-9659;	;formula	C29H33N3O4
chebi:90980				23(S),25-dihydroxy-24-oxovitamin D3		(3S,5Z,7E,23S)-3,23,25-trihydroxy-9,10-secocholesta-5,7,10-trien-24-one	24-oxo-23S,25-(OH)2D3	23S,25-dihydroxy-24-oxocholecalciferol	C27H42O4	C1[C@]2([C@](/C(=C/C=C/3\\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@H](C)C[C@@H](C(C(C)(C)O)=O)O)[H])[H])C	LYVJVKJTSXESPC-JDHDJSQBSA-N	InChI=1S/C27H42O4/c1-17-8-11-21(28)16-20(17)10-9-19-7-6-14-27(5)22(12-13-23(19)27)18(2)15-24(29)25(30)26(3,4)31/h9-10,18,21-24,28-29,31H,1,6-8,11-16H2,2-5H3/b19-9+,20-10-/t18-,21+,22-,23+,24+,27-/m1/s1	430.621		chebi:47806		reaxys	8812782;	;formula	C27H42O4;	;pmid	8679605	11012668
chebi:3684				chrysin 5,7-dimethyl ether		5,7-dimethoxy-2-phenyl-4H-1-benzopyran-4-one	InChI=1S/C17H14O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-10H,1-2H3	chrysin dimethyl ether	COc1cc(OC)c2c(c1)oc(cc2=O)-c1ccccc1	282.29070	C17H14O4	JRFZSUMZAUHNSL-UHFFFAOYSA-N	5,7-Dimethoxyflavone		chebi:23798		kegg	C10029;	;hmdb	HMDB36620;	;formula	C17H14O4;	;lipid_maps_instance	LMPK12110188;	;cas	21392-57-4;	;reaxys	285983;	;knapsack	C00001028
chebi:115842				N-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	InChI=1S/C22H33N3O6/c1-14-10-25(16(3)26)15(2)12-31-19-9-17(23-21(27)13-29-5)7-8-18(19)22(28)24(4)11-20(14)30-6/h7-9,14-15,20H,10-13H2,1-6H3,(H,23,27)/t14-,15+,20-/m0/s1	XSLDIBSITHUXPL-MDOVXXIYSA-N	C22H33N3O6	435.515		chebi:24995		lincs	LSM-27299;	;formula	C22H33N3O6
chebi:62998				alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-GlcNAc-(1->2)-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-Lipid A		alpha-Gal-(1->4)-beta-Gal-(1->4)-alpha-GlcNAc-(1->2)-beta-Glc-(1->4)-[beta-Glc-(1->3)]-[alpha-Gal-(1->4)-beta-Gal-(1->4)-alpha-Glc-(1->2)-beta-Glc-(1->6)]-alpha-Glc-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-Lipid A	alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-alpha-D-GlcpNAc-(1->2)-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->3)]-[alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-alpha-D-Glcp-(1->2)-beta-D-Glcp-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-Lipid A	C172H305N3O89P2	InChI=1S/C172H305N3O89P2/c1-8-14-20-26-32-38-39-45-51-57-63-69-114(196)236-94(67-61-55-49-43-36-30-24-18-12-5)73-116(198)250-153-119(175-112(194)72-93(66-60-54-48-42-35-29-23-17-11-4)235-113(195)68-62-56-50-44-37-31-25-19-13-6)157(232-87-108-126(205)152(249-115(197)71-92(189)65-59-53-47-41-34-28-22-16-10-3)118(159(246-108)264-266(229,230)231)174-111(193)70-91(188)64-58-52-46-40-33-27-21-15-9-2)247-110(151(153)263-265(226,227)228)89-234-171(169(222)223)75-98(260-172(170(224)225)74-95(190)120(199)143(261-172)96(191)76-176)149(144(262-171)97(192)77-177)255-166-142(221)154(257-162-138(217)130(209)123(202)101(80-180)239-162)150(256-168-156(132(211)125(204)103(82-182)241-168)258-158-117(173-90(7)187)127(206)145(104(83-183)242-158)251-163-139(218)133(212)146(105(84-184)243-163)252-160-136(215)128(207)121(200)99(78-178)237-160)109(248-166)88-233-167-155(131(210)124(203)102(81-181)240-167)259-165-141(220)135(214)148(107(86-186)245-165)254-164-140(219)134(213)147(106(85-185)244-164)253-161-137(216)129(208)122(201)100(79-179)238-161/h91-110,117-168,176-186,188-192,199-221H,8-89H2,1-7H3,(H,173,187)(H,174,193)(H,175,194)(H,222,223)(H,224,225)(H2,226,227,228)(H2,229,230,231)/t91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,117-,118-,119-,120-,121+,122+,123-,124-,125-,126-,127-,128+,129+,130+,131+,132+,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146+,147+,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162+,163+,164+,165-,166-,167-,168+,171-,172-/m1/s1	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO	alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)]-[beta-D-glucopyranosyl-(1->3)]-alpha-D-glucopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose	M. catarrhalis serotype C lipoligosaccharide	IFSUSKWONXXZCR-XRKOTAGQSA-N	3901.17630		chebi:25051	chebi:87659		pmid	21590368;	;formula	C172H305N3O89P2
chebi:91721				3-oxo-7-phenyl-5-thiophen-2-yl-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid ethyl ester		InChI=1S/C29H26N2O6S2/c1-5-37-28(33)23-24(18-10-7-6-8-11-18)30-29-31(25(23)21-12-9-13-38-21)27(32)22(39-29)16-17-14-19(34-2)26(36-4)20(15-17)35-3/h6-16,25H,5H2,1-4H3	MQTMDDXRQIEIKY-UHFFFAOYSA-N	C29H26N2O6S2	CCOC(=O)C1=C(N=C2N(C1C3=CC=CS3)C(=O)C(=CC4=CC(=C(C(=C4)OC)OC)OC)S2)C5=CC=CC=C5	562.660		chebi:36087		lincs	LSM-1576;	;formula	C29H26N2O6S2
chebi:16173		chebi:12480	chebi:21642	chebi:7230	chebi:12584		aldehydo-N-acyl-D-mannosamine 6-phosphate		N-acyl-D-mannosamine 6-phosphates	O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](NC([*])=O)C=O	N-Acyl-D-mannosamine 6-phosphate	C7H13NO9PR	286.15320				kegg	C00686;	;formula	C7H13NO9PR
chebi:80518				4-Fluoromuconolactone		InChI=1S/C6H5FO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)	160.09990	OC(=O)CC1(F)OC(=O)C=C1	JWTRAEIUKUKVDW-UHFFFAOYSA-N	C6H5FO4		chebi:50523		kegg	C16476;	;formula	C6H5FO4
chebi:2302				8-(1,1-dimethylallyl)-3-methylgalangin		8-(1,1-dimethylallyl)-3-methoxychrysin	InChI=1S/C21H20O5/c1-5-21(2,3)16-14(23)11-13(22)15-17(24)20(25-4)18(26-19(15)16)12-9-7-6-8-10-12/h5-11,22-23H,1H2,2-4H3	C21H20O5	5,7-dihydroxy-3-methoxy-8-(2-methylbut-3-en-2-yl)-2-phenyl-4H-1-benzopyran-4-one	AFLRJCXCYQMRGE-UHFFFAOYSA-N	352.38050	8-(1,1-Dimethylallyl)-3-methylgalangin	8-(1,1-DMA)-3-methylgalangin	COc1c(oc2c(c(O)cc(O)c2c1=O)C(C)(C)C=C)-c1ccccc1		chebi:25401	chebi:52267		kegg	C11579;	;reaxys	10196717;	;formula	C21H20O5
chebi:97210				3-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide		427.492	C19H26FN3O5S	CN1CCN(CC1)C(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	BAJOMULNWMTCGT-BPQIPLTHSA-N	InChI=1S/C19H26FN3O5S/c1-22-7-9-23(10-8-22)19(25)12-15-5-6-17(18(13-24)28-15)21-29(26,27)16-4-2-3-14(20)11-16/h2-6,11,15,17-18,21,24H,7-10,12-13H2,1H3/t15-,17+,18-/m1/s1		chebi:35358		lincs	LSM-8589;	;formula	C19H26FN3O5S
chebi:91332				N-(6-fluoro-1H-indazol-5-yl)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide		C21H16F4N4O2	OLIIUAHHAZEXEX-UHFFFAOYSA-N	CC1=C(C(CC(=O)N1)C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=C(C=C4C(=C3)C=NN4)F	432.372	InChI=1S/C21H16F4N4O2/c1-10-19(20(31)28-17-6-12-9-26-29-16(12)8-15(17)22)14(7-18(30)27-10)11-2-4-13(5-3-11)21(23,24)25/h2-6,8-9,14H,7H2,1H3,(H,26,29)(H,27,30)(H,28,31)				lincs	LSM-1012;	;formula	C21H16F4N4O2
chebi:122386				N-[(2S,3R,6S)-6-[2-[[(2,5-difluoroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide		C21H30F2N4O5	C1C[C@H]([C@H](O[C@@H]1CCNC(=O)NC2=C(C=CC(=C2)F)F)CO)NC(=O)CN3CCOCC3	ULTMRAJJWBMPBO-KVSKMBFKSA-N	InChI=1S/C21H30F2N4O5/c22-14-1-3-16(23)18(11-14)26-21(30)24-6-5-15-2-4-17(19(13-28)32-15)25-20(29)12-27-7-9-31-10-8-27/h1,3,11,15,17,19,28H,2,4-10,12-13H2,(H,25,29)(H2,24,26,30)/t15-,17+,19+/m0/s1	456.484		chebi:22475		lincs	LSM-33829;	;formula	C21H30F2N4O5
chebi:82461				Doxylamine succinate		OC(=O)CCC(O)=O.CN(C)CCOC(C)(c1ccccc1)c1ccccn1	KBAUFVUYFNWQFM-UHFFFAOYSA-N	388.45740	InChI=1S/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)	C21H28N2O5				cas	562-10-7;	;kegg	C19414	D02327;	;formula	C21H28N2O5
chebi:4997				Fenapanil		CCCCC(Cn1ccnc1)(C#N)c1ccccc1	C16H19N3	Fenapanil	253.343	InChI=1S/C16H19N3/c1-2-3-9-16(12-17,13-19-11-10-18-14-19)15-7-5-4-6-8-15/h4-8,10-11,14H,2-3,9,13H2,1H3	OQOULEWDDRNBSG-UHFFFAOYSA-N	Phenapronil				cas	61019-78-1;	;kegg	C11207;	;formula	C16H19N3
chebi:68463				alpha-D-Talp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp		3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[alpha-D-talopyranosyl-(1->2)]-alpha-D-mannopyranose	LSAKLQNQHXTPFN-XFBNTEHQSA-N	alpha-D-Abep-(1->3)-[alpha-D-Talp-(1->2)]-alpha-D-Manp	C18H32O14	C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)C[C@H]1O	InChI=1S/C18H32O14/c1-5-6(21)2-7(22)17(28-5)31-14-11(24)9(4-20)29-16(27)15(14)32-18-13(26)12(25)10(23)8(3-19)30-18/h5-27H,2-4H2,1H3/t5-,6-,7-,8-,9-,10+,11-,12+,13+,14+,15+,16+,17-,18-/m1/s1	alpha-D-Abe-(1->3)-[alpha-D-Tal-(1->2)]-alpha-D-Man	alpha-D-Talp-(1-2)-[alpha-D-Abe-(1-3)]-alpha-D-Manp	3,6-dideoxy-alpha-D-xylo-hexosyl-(1->3)-[alpha-D-talosyl-(1->3)]-alpha-D-mannose	472.43830				pmid	22128847;	;formula	C18H32O14
chebi:71336				3'-O-(N-methylanthraniloyl)adenosine 5'-diphosphate		3'-O-[2-(methylamino)benzoyl]adenosine 5'-(trihydrogen diphosphate)	InChI=1S/C18H22N6O11P2/c1-20-10-5-3-2-4-9(10)18(26)34-14-11(6-32-37(30,31)35-36(27,28)29)33-17(13(14)25)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,30,31)(H2,19,21,22)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1	C18H22N6O11P2	3'-O-(N-methylanthraniloyl)-ADP	560.34840	adenosine 5'-(trihydrogen diphosphate) 3'-(2-(methylamino)benzoate)	ANMCUTJZONROBG-LSCFUAHRSA-N	MANT-ADP	CNc1ccccc1C(=O)O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12		chebi:37038		cas	85287-55-4;	;drugbank	DB03126;	;pmid	21986572	9548760	8504109	7989299	8161526;	;formula	C18H22N6O11P2;	;reaxys	8742307
chebi:107100				3-(4-methoxyphenyl)-N-[[4-(2-pyridinyl)-1-piperazinyl]-sulfanylidenemethyl]-2-propenamide		382.481	C20H22N4O2S	InChI=1S/C20H22N4O2S/c1-26-17-8-5-16(6-9-17)7-10-19(25)22-20(27)24-14-12-23(13-15-24)18-4-2-3-11-21-18/h2-11H,12-15H2,1H3,(H,22,25,27)	COC1=CC=C(C=C1)C=CC(=O)NC(=S)N2CCN(CC2)C3=CC=CC=N3	QITZZAKZEOZKFK-UHFFFAOYSA-N				lincs	LSM-18454;	;formula	C20H22N4O2S
chebi:104187				N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-2-(propan-2-ylamino)acetamide		InChI=1S/C17H21N3O/c1-11(2)18-10-16(21)20-17-12-6-3-4-8-14(12)19-15-9-5-7-13(15)17/h3-4,6,8,11,18H,5,7,9-10H2,1-2H3,(H,19,20,21)	CC(C)NCC(=O)NC1=C2CCCC2=NC3=CC=CC=C31	C17H21N3O	283.369	FJYJIBYKCXJBMW-UHFFFAOYSA-N		chebi:22475		lincs	LSM-15551;	;formula	C17H21N3O
chebi:124060				N-[(2S,3R)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		PUSPJJJYURZHGK-FUMQJTLXSA-N	608.607	InChI=1S/C29H35F3N4O7/c1-17-13-36(18(2)15-37)27(39)11-19-10-20(33-26(38)8-9-29(30,31)32)4-6-22(19)43-25(17)14-35(3)28(40)34-21-5-7-23-24(12-21)42-16-41-23/h4-7,10,12,17-18,25,37H,8-9,11,13-16H2,1-3H3,(H,33,38)(H,34,40)/t17-,18+,25-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	C29H35F3N4O7				lincs	LSM-35502;	;formula	C29H35F3N4O7
chebi:99512				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		C24H27FN2O6	458.480	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=C4F	QLCUJBUUXYDXPU-NCPQSORXSA-N	InChI=1S/C24H27FN2O6/c1-31-13-23(30)27-15-6-7-20-17(8-15)18-9-16(32-21(12-28)24(18)33-20)10-22(29)26-11-14-4-2-3-5-19(14)25/h2-8,16,18,21,24,28H,9-13H2,1H3,(H,26,29)(H,27,30)/t16-,18-,21+,24+/m0/s1				lincs	LSM-10891;	;formula	C24H27FN2O6
chebi:47344				alvocidib		401.841	InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1	L 86-8275	Flavopiridol	L86-8275	C21H20ClNO5	(-)-cis-5,7-dihydroxy-2-(2-chlorophenyl)-8-(4-(3-hydroxy-1-methyl)piperidinyl)-4H-1-benzopyran-4-one	BIIVYFLTOXDAOV-YVEFUNNKSA-N	L-868275	2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4H-chromen-4-one	alvocidib	HMR-1274	C=12OC(=CC(C1C(=CC(=C2[C@@H]3[C@@H](CN(CC3)C)O)O)O)=O)C4=C(C=CC=C4)Cl	HMR 1274	alvocidibum	L 868275				wikipedia	Alvocidib;	;lincs	LSM-1011;	;kegg	D09868;	;formula	C21H20ClNO5;	;drugbank	DB03496;	;cas	146426-40-6;	;patent	US4900727	EP241003;	;pmid	21541623	23959599	25989942	9815683	8002990	18209094	25860066	1279187	25623777	26599132	26521988	9269999	26022709	10441105	25216351	25118834	25351763;	;pdbechem	CPB
chebi:7660				nystatin		ZDFDJJJGIRGMBE-AFARJNEBSA-N	926.09490	C47H75NO17	CC1OC(=O)CC(O)CC(O)CC(O)CCC(O)C(O)CC(=O)CC(O)C(C(O)CC(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)\\C=C\\C=C\\C=C\\C=C\\CC\\C=C\\C=C\\C(C)C(O)C1C)C(O)=O	InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(65-47-45(60)42(48)44(59)30(4)64-47)26-39(56)41(46(61)62)38(55)24-34(52)23-37(54)36(53)20-19-31(49)21-32(50)22-33(51)25-40(57)63-29(3)28(2)43(27)58/h5-6,8,10-18,27-33,35-39,41-45,47,49-51,53-56,58-60H,7,9,19-26,48H2,1-4H3,(H,61,62)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27?,28?,29?,30-,31?,32?,33?,35?,36?,37?,38?,39?,41?,42+,43?,44-,45+,47?/m1/s1	mycostatin	(21E,23E,25E,27E,31E,33E)-20-[(3-amino-3,6-dideoxy-D-mannopyranosyl)oxy]-4,6,8,11,12,16,18,36-octahydroxy-35,37,38-trimethyl-2,14-dioxooxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid		chebi:59676	chebi:33575		drugbank	DB00646;	;kegg	D00202;	;formula	C47H75NO17;	;lipid_maps_instance	LMPK06000001
chebi:99579				LSM-10958		531.644	InChI=1S/C31H37N3O5/c1-21-17-34(22(2)19-35)30(36)28-15-8-7-14-27(28)26-13-6-5-10-23(26)20-39-29(21)18-33(3)31(37)32-24-11-9-12-25(16-24)38-4/h5-16,21-22,29,35H,17-20H2,1-4H3,(H,32,37)/t21-,22+,29+/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@@H](C)CO	C31H37N3O5	WYYHNXRAZIWUBG-BXOOBUKZSA-N				lincs	LSM-10958;	;formula	C31H37N3O5
chebi:31074				2,5-dichloro-4-oxohex-2-enedioic acid		2,5-Dichloro-4-oxohex-2-enedioate	C6H4Cl2O5	2,5-dichloro-4-oxohex-2-enedioic acid	[H]C(C(=O)C(Cl)C(O)=O)=C(Cl)C(O)=O	226.99836	InChI=1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)	PLPVRWUZGSFJJB-UHFFFAOYSA-N		chebi:36145	chebi:28383		kegg	C12835;	;formula	C6H4Cl2O5
chebi:99228				(3R,6aR,8S,10aR)-N-(4-chlorophenyl)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C1CCC(CC1)CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)NC4=CC=C(C=C4)Cl)O	494.024	InChI=1S/C25H36ClN3O5/c26-18-6-8-19(9-7-18)28-25(32)29-14-20(30)15-33-16-23-22(29)11-10-21(34-23)12-24(31)27-13-17-4-2-1-3-5-17/h6-9,17,20-23,30H,1-5,10-16H2,(H,27,31)(H,28,32)/t20-,21+,22-,23+/m1/s1	SYCYKHHPUCXRJT-ACESQOTJSA-N	C25H36ClN3O5				lincs	LSM-10607;	;formula	C25H36ClN3O5
chebi:127999				LSM-39555		439.593	C1CCN2[C@H](CN(C1)CC3=CN=CC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	ORVIWTYNJHNTDZ-SSBOKUKZSA-N	C29H33N3O	InChI=1S/C29H33N3O/c33-22-28-29(26-14-12-24(13-15-26)11-10-23-7-2-1-3-8-23)27-21-31(17-4-5-18-32(27)28)20-25-9-6-16-30-19-25/h1-3,6-16,19,27-29,33H,4-5,17-18,20-22H2/t27-,28+,29-/m1/s1				lincs	LSM-39555;	;formula	C29H33N3O
chebi:129714				(4S,7S)-7-(2-methylpropyl)-4-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		PJFGCUVPYCUKFQ-MSOLQXFVSA-N	C20H28N4O2	CC(C)C[C@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=CC=C3)N=N2	InChI=1S/C20H28N4O2/c1-15(2)10-18-13-26-14-19-12-24(23-22-19)9-8-17(20(25)21-18)11-16-6-4-3-5-7-16/h3-7,12,15,17-18H,8-11,13-14H2,1-2H3,(H,21,25)/t17-,18+/m1/s1	356.463		chebi:24995		lincs	LSM-41265;	;formula	C20H28N4O2
chebi:115457				N-(4-bromo-2-fluorophenyl)-2-(2,4-dimethoxyanilino)acetamide		C16H16BrFN2O3	COC1=CC(=C(C=C1)NCC(=O)NC2=C(C=C(C=C2)Br)F)OC	InChI=1S/C16H16BrFN2O3/c1-22-11-4-6-14(15(8-11)23-2)19-9-16(21)20-13-5-3-10(17)7-12(13)18/h3-8,19H,9H2,1-2H3,(H,20,21)	QTWCCGFQGAIQCI-UHFFFAOYSA-N	383.212		chebi:22475		lincs	LSM-26914;	;formula	C16H16BrFN2O3
chebi:71487				chanoclavine-I aldehyde(1+)		InChI=1S/C16H18N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8-9,13,15,17-18H,7H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1	C16H19N2O	XFKPUSAZRRAPSC-HEESEWQSSA-O	C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\\C=C(/C)C=O)c23	255.33490	(4R,5R)-N-methyl-5-[(1E)-2-methyl-3-oxoprop-1-en-1-yl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-aminium	chanoclavine-I aldehyde				formula	C16H19N2O
chebi:74572				(23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoyl-CoA		1320.44800	AHHDQEJMPXMIQP-WMVBGHTASA-N	(23Z,26Z,29Z,32Z)-3-ketooctatriacontatetraenoyl-CoA	C59H100N7O18P3S	(23Z,26Z,29Z,32Z)-3-oxooctatriacontatetraenoyl-coenzyme A	InChI=1S/C59H100N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h8-9,11-12,14-15,17-18,45-46,48,52-54,58,70-71H,4-7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/b9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1	(23Z,26Z,29Z,32Z)-3-ketooctatriacontatetraenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(23Z,26Z,29Z,32Z)-3-oxooctatriaconta-23,26,29,32-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-oxo-C38:4(omega-6)-CoA		chebi:15489	chebi:61910	chebi:51006		formula	C59H100N7O18P3S
chebi:91317				(R)-methylsuccinic acid		C5H8O4	(R)-2-methylbutanedioic acid	InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m1/s1	132.115	(2R)-2-methylbutanedioic acid	OC(=O)[C@@H](CC(O)=O)C	d-Methylsuccinic acid	WXUAQHNMJWJLTG-GSVOUGTGSA-N		chebi:91315		cas	3641-51-8;	;reaxys	1722947;	;formula	C5H8O4
chebi:69645				Lonijaposide G		[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\\C=C\\c2cc(c[n+](C)c2)C([O-])=O)[C@H]1C=C)C(=O)OC	C24H29NO11	InChI=1S/C24H29NO11/c1-4-14-15(6-5-12-7-13(21(30)31)9-25(2)8-12)16(22(32)33-3)11-34-23(14)36-24-20(29)19(28)18(27)17(10-26)35-24/h4-9,11,14-15,17-20,23-24,26-29H,1,10H2,2-3H3/b6-5+/t14-,15+,17-,18-,19+,20-,23+,24+/m1/s1	507.48720	YEXJLSCDDBIEPB-DFEUVTCYSA-N				pmid	21942812;	;formula	C24H29NO11
chebi:28310		chebi:19949	chebi:1614	chebi:11348		1D-3-O-methyl-myo-inositol		1D-3-O-methyl-myo-inositol	3-O-Methyl-myo-inositol	(1S,2R,3R,4S,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol	CO[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m0/s1	C7H14O6	1D-3-O-Methyl-myo-inositol	DSCFFEYYQKSRSV-ABXOWTNVSA-N	194.18246				kegg	C03660;	;reaxys	2043790;	;formula	C7H14O6;	;pmid	17190443
chebi:104161				3-[(2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]-1-azabicyclo[2.2.2]octane		C21H22BrNOS	C1CN2CCC1C(C2)OC3C4=CC=CC=C4CSC5=C3C=C(C=C5)Br	416.376	InChI=1S/C21H22BrNOS/c22-16-5-6-20-18(11-16)21(17-4-2-1-3-15(17)13-25-20)24-19-12-23-9-7-14(19)8-10-23/h1-6,11,14,19,21H,7-10,12-13H2	LVUDIWHCHFHYEK-UHFFFAOYSA-N				lincs	LSM-15525;	;formula	C21H22BrNOS
chebi:94579				2-aminobenzenesulfonamide		172.206	InChI=1S/C6H8N2O2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)	YAZSBRQTAHVVGE-UHFFFAOYSA-N	C6H8N2O2S	C1=CC=C(C(=C1)N)S(=O)(=O)N		chebi:35358		lincs	LSM-5465;	;formula	C6H8N2O2S
chebi:5480				Glycophymoline		Glycophymoline	InChI=1S/C16H14N2O/c1-19-16-13-9-5-6-10-14(13)17-15(18-16)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3	C16H14N2O	IYFCZALHGYMIIU-UHFFFAOYSA-N	250.296	COc1nc(Cc2ccccc2)nc2ccccc12				cas	72361-61-6;	;kegg	C10687;	;knapsack	C00002167;	;formula	C16H14N2O
chebi:113657				3-cyclohexyl-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[[(4-methoxyanilino)-oxomethyl]amino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		581.704	RJROVUFZJIAJHT-YHGPEZAFSA-N	C31H43N5O6	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	InChI=1S/C31H43N5O6/c1-20-17-36(21(2)19-37)29(38)26-16-24(33-30(39)32-23-10-13-25(41-4)14-11-23)12-15-27(26)42-28(20)18-35(3)31(40)34-22-8-6-5-7-9-22/h10-16,20-22,28,37H,5-9,17-19H2,1-4H3,(H,34,40)(H2,32,33,39)/t20-,21-,28+/m0/s1				lincs	LSM-25089;	;formula	C31H43N5O6
chebi:37326				benzo[g]pteridine-2,4-dione		C10H6N4O2	benzo[g]pteridine-2,4-dione				formula	C10H6N4O2
chebi:17583		chebi:12513	chebi:7301	chebi:21744		N-(long-chain-fatty-acyl)-L-glutamate		N-(long-chain-fatty-acyl)-L-glutamate	C6H6NO5R	[O-]C(=O)CC[C@H](NC([*])=O)C([O-])=O		chebi:28965		formula	C6H6NO5R
chebi:9195				Soman		Soman	182.173	C7H16FO2P	CC(OP(C)(F)=O)C(C)(C)C	GRXKLBBBQUKJJZ-UHFFFAOYSA-N	InChI=1S/C7H16FO2P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3				cas	96-64-0;	;kegg	C07494;	;formula	C7H16FO2P
chebi:88546				DG(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)		YJHQVQIVRKJNNG-YPKFTTCHSA-N	Diacylglycerol(18:1/22:5)	Diacylglycerol(40:6)	DG(18:1w7/22:5w6)	Diacylglycerol	Diglyceride	DG(18:1/22:5)	InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,21-22,26,28,32,34,41,44H,3-10,12,15,18,20,23-25,27,29-31,33,35-40H2,1-2H3/b13-11-,16-14-,19-17-,22-21-,28-26-,34-32-/t41-/m0/s1	Diacylglycerol(18:1n7/22:5n6)	DG(40:6)	DAG(18:1/22:5)	DAG(18:1n7/22:5n6)	1-Vaccenoyl-2-docosapentaenoyl-sn-glycerol	(2S)-1-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate	1-Vaccenoyl-2-osbondoyl-sn-glycerol	669.030	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	DAG(40:6)	DG(18:1n7/22:5n6)	DAG(18:1w7/22:5w6)	C43H72O5	Diacylglycerol(18:1w7/22:5w6)		chebi:18035		hmdb	HMDB07206;	;pmid	20671299;	;formula	C43H72O5
chebi:73237		chebi:10321		(-)-noscapine		413.42050	noscapinum	[H][C@@]1(OC(=O)c2c(OC)c(OC)ccc12)[C@]1([H])N(C)CCc2cc3OCOc3c(OC)c12	(-)-alpha-narcotine	(-)-narcotine	noscapina	AKNNEGZIBPJZJG-MSOLQXFVSA-N	noscapine	C22H23NO7	InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1	alpha-Narcotine	(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one				wikipedia	Noscapine;	;lincs	LSM-3997;	;kegg	C09592	D01036;	;hmdb	HMDB33439;	;formula	C22H23NO7;	;cas	128-62-1;	;metacyc	CPD-14834;	;pmid	22848370	23117045	22671862	22546556	22653730	22935070	22079300	22733149;	;knapsack	C00001891;	;reaxys	99933
chebi:31948				Oxoassoanine		COc1cc2c3cccc4CCn(c34)c(=O)c2cc1OC	C17H15NO3	InChI=1S/C17H15NO3/c1-20-14-8-12-11-5-3-4-10-6-7-18(16(10)11)17(19)13(12)9-15(14)21-2/h3-5,8-9H,6-7H2,1-2H3	PENHARRUWVHIOQ-UHFFFAOYSA-N	Oxoassoanine	281.307	Dihydropratosine				kegg	C12236;	;formula	C17H15NO3
chebi:62473				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-D-Glcp		6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	Fucalpha1->2Galbeta1->3GlcNAcbeta1->4Galbeta1->4Glc	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1	IPYJDGNIXRDHOC-XFFHYTPMSA-N	C32H55NO25	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-D-glucose	853.77080	InChI=1S/C32H55NO25/c1-7-14(39)17(42)22(47)30(50-7)58-27-18(43)15(40)9(3-34)53-32(27)57-26-13(33-8(2)38)29(52-10(4-35)16(26)41)55-25-12(6-37)54-31(23(48)20(25)45)56-24-11(5-36)51-28(49)21(46)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16+,17+,18-,19+,20+,21+,22-,23+,24+,25-,26+,27+,28?,29-,30-,31-,32-/m0/s1	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose				kegg	G06898;	;pmid	3944091;	;formula	C32H55NO25
chebi:88485				PS(18:2(9Z,12Z)/18:0)		788.045	PSer(18:2/18:0)	PS(36:2)	Phosphatidylserine(36:2)	PSer(18:2w6/18:0)	InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,38-39H,3-10,12,14-16,18,20-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11-,19-17-/t38-,39+/m1/s1	Phosphatidylserine(18:2n6/18:0)	(2S)-2-amino-3-({hydroxy[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid	PS(18:2/18:0)	PSer(36:2)	PS(18:2n6/18:0)	1-Linoleoyl-2-stearoyl-sn-glycero-3-phosphoserine	Phosphatidylserine(18:2w6/18:0)	Phosphatidylserine(18:2/18:0)	NCKDTPGQKVQFRG-GRBMJLGZSA-N	PSer(18:2n6/18:0)	C42H78NO10P	PS(18:2w6/18:0)	[H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N		chebi:18303		hmdb	HMDB12400;	;pmid	20671299;	;formula	C42H78NO10P
chebi:107422				5-[[4-(diethylamino)anilino]methylidene]-1-(2-furanylmethyl)-1,3-diazinane-2,4,6-trione		USWZLOJTTQJPQM-UHFFFAOYSA-N	InChI=1S/C20H22N4O4/c1-3-23(4-2)15-9-7-14(8-10-15)21-12-17-18(25)22-20(27)24(19(17)26)13-16-6-5-11-28-16/h5-12,21H,3-4,13H2,1-2H3,(H,22,25,27)	382.414	C20H22N4O4	CCN(CC)C1=CC=C(C=C1)NC=C2C(=O)NC(=O)N(C2=O)CC3=CC=CO3				lincs	LSM-18776;	;formula	C20H22N4O4
chebi:131985				PC(22:5/0:0)		[C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])O	569.711	C30H52NO7P		chebi:74349		formula	C30H52NO7P
chebi:49262				cyclohexa-1,5-diene-1-carboxylic acid		124.13722	cyclohexa-1,5-diene-1-carboxylic acid	InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)	C7H8O2	OC(=O)C1=CCCC=C1	3,4-dihydrobenzoic acid	QXHJRNVPNQKMLR-UHFFFAOYSA-N		chebi:23468	chebi:79020		cas	40002-23-1;	;beilstein	2431062;	;formula	C7H8O2
chebi:124147				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		C29H36F3N3O4	VAUKKURHXVQXPV-LZJCXSABSA-N	547.610	InChI=1S/C29H36F3N3O4/c1-18-14-35(19(2)17-36)27(37)13-22-12-24(33-28(38)21-6-7-21)10-11-25(22)39-26(18)16-34(3)15-20-4-8-23(9-5-20)29(30,31)32/h4-5,8-12,18-19,21,26,36H,6-7,13-17H2,1-3H3,(H,33,38)/t18-,19-,26+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-35589;	;formula	C29H36F3N3O4
chebi:87154				N-[(Z)-dodec-2-enoyl]pyrrolidine		C(CCCCCCC/C=C\\C(=O)N1CCCC1)C	C16H29NO	NZTNWMLQDWLDID-RAXLEYEMSA-N	InChI=1S/C16H29NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h10,13H,2-9,11-12,14-15H2,1H3/b13-10-	N-[(2Z)-dodec-2-enoyl]pyrrolidine	JM060	(Z)-1-(pyrrolidin-1-yl)dodec-2-en-1-one	(2Z)-1-(pyrrolidin-1-yl)dodec-2-en-1-one	251.408		chebi:51751	chebi:29348		formula	C16H29NO
chebi:84366				cladoniamide A		InChI=1S/C22H16ClN3O5/c1-25-19(27)21(29)15-12-9-10(23)7-8-13(12)24-16(15)17-18(31-2)11-5-3-4-6-14(11)26(17)22(21,30)20(25)28/h3-9,24,29-30H,1-2H3/t21-,22+/m1/s1	C22H16ClN3O5	(5aR,8aS)-10-chloro-5a,8a-dihydroxy-14-methoxy-7-methyl-8a,13-dihydrobenzo[2,3]pyrrolo[3',4':5,6]indolizino[8,7-b]indole-6,8(5aH,7H)-dione	DHOZHQLTBYYIIG-YADHBBJMSA-N	COc1c2-c3[nH]c4ccc(Cl)cc4c3[C@@]3(O)C(=O)N(C)C(=O)[C@@]3(O)n2c2ccccc12	437.83300		chebi:35356	chebi:83956	chebi:26878		pmid	18646774	21876764;	;formula	C22H16ClN3O5;	;reaxys	19021254
chebi:107410				N-(1,3-benzodioxol-5-yl)-2-[4-(4-phenyl-2-thiazolyl)-1-piperazinyl]acetamide		InChI=1S/C22H22N4O3S/c27-21(23-17-6-7-19-20(12-17)29-15-28-19)13-25-8-10-26(11-9-25)22-24-18(14-30-22)16-4-2-1-3-5-16/h1-7,12,14H,8-11,13,15H2,(H,23,27)	422.502	QRSQIARFCOHQNS-UHFFFAOYSA-N	C1CN(CCN1CC(=O)NC2=CC3=C(C=C2)OCO3)C4=NC(=CS4)C5=CC=CC=C5	C22H22N4O3S		chebi:22475		lincs	LSM-18764;	;formula	C22H22N4O3S
chebi:3516				Cefuroxime axetil		510.476	InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13-/t10?,14-,18-/m1/s1	C20H22N4O10S	Cefuroxime 1-acetoxyethyl ester	CO\\N=C(/C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(=O)OC(C)OC(C)=O)c1ccco1	KEJCWVGMRLCZQQ-YJBYXUATSA-N	Cefuroxime axetil		chebi:23066		cas	64544-07-6;	;kegg	C08107	D00914;	;formula	C20H22N4O10S
chebi:108612				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	474.594	DCTUMTORVFHGKV-HOIFWPIMSA-N	C25H38N4O5	InChI=1S/C25H38N4O5/c1-15(2)26-25(33)28(5)13-22-16(3)12-29(17(4)14-30)23(31)11-19-10-20(8-9-21(19)34-22)27-24(32)18-6-7-18/h8-10,15-18,22,30H,6-7,11-14H2,1-5H3,(H,26,33)(H,27,32)/t16-,17-,22-/m0/s1				lincs	LSM-20012;	;formula	C25H38N4O5
chebi:57771				UDP-N-acetyl-3-O-(1-carboxylatovinyl)-D-glucosamine(3-)		674.37670	CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	C20H26N3O19P2	BEGZZYPUNCJHKP-YBNLJDIKSA-K	InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t9-,10-,12-,13-,14-,15-,16-,17-,19?/m1/s1	uridine 5'-{3-[2-acetamido-3-O-(1-carboxylatoethenyl)-2-deoxy-D-glucopyranosyl] diphosphate}	UDP-N-acetyl-3-O-(1-carboxylatovinyl)-D-glucosamine trianion				formula	C20H26N3O19P2
chebi:120890				4-(6-quinolinyl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione		InChI=1S/C17H15N3O2/c21-14-5-1-4-13-15(14)16(20-17(22)19-13)11-6-7-12-10(9-11)3-2-8-18-12/h2-3,6-9,16H,1,4-5H2,(H2,19,20,22)	293.321	C17H15N3O2	C1CC2=C(C(NC(=O)N2)C3=CC4=C(C=C3)N=CC=C4)C(=O)C1	PNIXQPQRJXJQTD-UHFFFAOYSA-N				lincs	LSM-32333;	;formula	C17H15N3O2
chebi:43616				K-252a		Antibiotic K 252a	Antibiotic SF 2370	COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13	KOZFSFOOLUUIGY-SOLYNIJKSA-N	methyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate	C27H21N3O5	K252a	467.47270	InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1	SF 2370		chebi:74222	chebi:25248		cas	99533-80-9;	;pdbechem	KSA;	;pmid	3759657	24612679	24356881	24406154;	;formula	C27H21N3O5;	;reaxys	7419675
chebi:112418				2-(1H-benzimidazol-2-ylthio)-1-[2,5-dimethyl-1-(2-oxolanylmethyl)-3-pyrrolyl]ethanone		369.482	CC1=CC(=C(N1CC2CCCO2)C)C(=O)CSC3=NC4=CC=CC=C4N3	WFOQUMSMZJAUFC-UHFFFAOYSA-N	C20H23N3O2S	InChI=1S/C20H23N3O2S/c1-13-10-16(14(2)23(13)11-15-6-5-9-25-15)19(24)12-26-20-21-17-7-3-4-8-18(17)22-20/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3,(H,21,22)				lincs	LSM-23830;	;formula	C20H23N3O2S
chebi:81037				PS-5		InChI=1S/C13H18N2O4S/c1-3-8-9-6-10(20-5-4-14-7(2)16)11(13(18)19)15(9)12(8)17/h8-9H,3-6H2,1-2H3,(H,14,16)(H,18,19)/t8-,9-/m1/s1	MHSNTZYKSLYGOM-RKDXNWHRSA-N	C13H18N2O4S	CC[C@@H]1[C@H]2CC(SCCNC(C)=O)=C(N2C1=O)C(O)=O	Antibiotic PS 5	298.35800		chebi:46633		kegg	C17370;	;formula	C13H18N2O4S
chebi:51045				cyclizine hydrochloride		1-(diphenylmethyl)-4-methylpiperazine hydrochloride	1-(Diphenylmethyl)-4-methylpiperazine monohydrochloride	Cl.CN1CCN(CC1)C(c1ccccc1)c1ccccc1	(+-)-1-diphenylmethyl-4-methylpiperazine hydrochloride	C18H22N2.HCl	Cyclizine HCl	302.84200	C18H23ClN2	cyclizine monohydrochloride	UKPBEPCQTDRZSE-UHFFFAOYSA-N	InChI=1S/C18H22N2.ClH/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18H,12-15H2,1H3;1H	Valoid				cas	303-25-3;	;beilstein	3743457;	;kegg	D03622;	;formula	C18H22N2.HCl	C18H23ClN2;	;drugbank	DB01176
chebi:99152				(2S,3S,3aR,9bR)-1-[(2,5-difluorophenyl)methyl]-3-(hydroxymethyl)-2-[4-morpholinyl(oxo)methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		C23H25F2N3O4	LANSPELNPINRAU-QPAOKJHLSA-N	C1COCCN1C(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@@H]3N2CC5=C(C=CC(=C5)F)F)CO	445.460	InChI=1S/C23H25F2N3O4/c24-15-4-5-18(25)14(10-15)11-28-21-16(12-27-19(21)2-1-3-20(27)30)17(13-29)22(28)23(31)26-6-8-32-9-7-26/h1-5,10,16-17,21-22,29H,6-9,11-13H2/t16-,17-,21+,22-/m0/s1		chebi:22475		lincs	LSM-10531;	;formula	C23H25F2N3O4
chebi:91829				4-(dimethylamino)-2,2-diphenylpentanamide		296.407	NARHAGIVSFTMIG-UHFFFAOYSA-N	C19H24N2O	CC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)N(C)C	InChI=1S/C19H24N2O/c1-15(21(2)3)14-19(18(20)22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,14H2,1-3H3,(H2,20,22)				lincs	LSM-1745;	;formula	C19H24N2O
chebi:63474				arsonoacetic acid anion		arsonoacetate	C2H4AsO5	182.97180	O[As](O)(=O)CC([O-])=O	SIYRQHPXBLWQRE-UHFFFAOYSA-M	arsonoacetic acid anion	InChI=1S/C2H5AsO5/c4-2(5)1-3(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-1		chebi:35757		pmid	7711909;	;formula	C2H4AsO5
chebi:120453				1-(2,5-dimethoxyphenyl)-2-[[5-(2-furanyl)-4-propyl-1,2,4-triazol-3-yl]thio]ethanone		387.455	CCCN1C(=NN=C1SCC(=O)C2=C(C=CC(=C2)OC)OC)C3=CC=CO3	C19H21N3O4S	InChI=1S/C19H21N3O4S/c1-4-9-22-18(17-6-5-10-26-17)20-21-19(22)27-12-15(23)14-11-13(24-2)7-8-16(14)25-3/h5-8,10-11H,4,9,12H2,1-3H3	LOCYCRDZJGPBQB-UHFFFAOYSA-N		chebi:76224		lincs	LSM-31896;	;formula	C19H21N3O4S
chebi:97946				N-[(2R,3R,6R)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide		328.405	WYRQMVCVXSYSKJ-MCIONIFRSA-N	InChI=1S/C16H28N2O5/c1-18(2)15(20)9-12-3-4-13(14(10-19)23-12)17-16(21)11-5-7-22-8-6-11/h11-14,19H,3-10H2,1-2H3,(H,17,21)/t12-,13-,14+/m1/s1	C16H28N2O5	CN(C)C(=O)C[C@H]1CC[C@H]([C@@H](O1)CO)NC(=O)C2CCOCC2				lincs	LSM-9325;	;formula	C16H28N2O5
chebi:39058				nitrilotriacetate(.4-)		[O-]C(=O)C[N-](CC([O-])=O)CC([O-])=O	tris(carboxylatomethyl)azanuidyl	tris(carboxylatomethylene)azanuidyl	C6H6NO6	InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/q-1/p-3	RRLLGPZPXVCYCO-UHFFFAOYSA-K	188.11498				gmelin	1242923;	;formula	C6H6NO6
chebi:112916				4-(1-benzofuran-2-carbonyl)-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione		C26H20N2O6	IYZKJDOLAQHVSV-UHFFFAOYSA-N	InChI=1S/C26H20N2O6/c1-3-11-32-18-9-6-8-17(13-18)23-22(24(29)20-14-16-7-4-5-10-19(16)33-20)25(30)26(31)28(23)21-12-15(2)34-27-21/h3-10,12-14,22-23H,1,11H2,2H3	456.448	CC1=CC(=NO1)N2C(C(C(=O)C2=O)C(=O)C3=CC4=CC=CC=C4O3)C5=CC(=CC=C5)OCC=C				lincs	LSM-24326;	;formula	C26H20N2O6
chebi:125380				2-amino-2-cyclopropyl-2-(4-phosphonophenyl)acetic acid		C11H14NO5P	C1CC1C(C2=CC=C(C=C2)P(=O)(O)O)(C(=O)O)N	271.207	InChI=1S/C11H14NO5P/c12-11(10(13)14,7-1-2-7)8-3-5-9(6-4-8)18(15,16)17/h3-7H,1-2,12H2,(H,13,14)(H2,15,16,17)	IGODGTDUQSMDQU-UHFFFAOYSA-N		chebi:33704		lincs	LSM-36862;	;formula	C11H14NO5P
chebi:110173				(3R)-5-(6-aminopurin-9-yl)-2-methyl-3-oxolanol		235.243	CC1[C@@H](CC(O1)N2C=NC3=C2N=CN=C3N)O	C10H13N5O2	InChI=1S/C10H13N5O2/c1-5-6(16)2-7(17-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7,16H,2H2,1H3,(H2,11,12,13)/t5?,6-,7?/m1/s1	FFHPXOJTVQDVMO-YURFNIAASA-N		chebi:23636		lincs	LSM-21608;	;formula	C10H13N5O2
chebi:75020				1-palmitoyl-sn-glycero-3-phosphoserine(1-)		1-C16:0-lysophosphatidylserine(1-)	1-hexadecanoyl-sn-glycero-3-phosphoserine(1-)	(2S,8R)-2-azaniumyl-8-hydroxy-5-oxido-11-oxo-4,6,10-trioxa-5-phosphahexacosan-1-oate 5-oxide	XIVOBOJQPNEUSC-UXHICEINSA-M	C22H43NO9P	496.55190	CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O	InChI=1S/C22H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)30-16-19(24)17-31-33(28,29)32-18-20(23)22(26)27/h19-20,24H,2-18,23H2,1H3,(H,26,27)(H,28,29)/p-1/t19-,20+/m1/s1	1-hexadecanoyl-sn-glycero-3-phospho-L-serine		chebi:72405		formula	C22H43NO9P
chebi:90972				glycopyrronium bromide		glycopyrronium bromide	398.335	bromure de glycopyrronium	3-Hydroxy-1,1-dimethylpyrrolidinium bromide alpha-cyclopentylmandelate	[Br-].C(C(OC1C[N+](CC1)(C)C)=O)(C2CCCC2)(C=3C=CC=CC3)O	1-Methyl-3-pyrrolidyl alpha-phenylcyclopentaneglycolate methobromide	3-{[cyclopentyl(hydroxy)phenylacetyl]oxy}-1,1-dimethylpyrrolidin-1-ium bromide	InChI=1S/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1	bromuro de glicopirronio	C19H28BrNO3	glycopyrronii bromidum	1,1-Dimethyl-3-hydroxypyrrolidinium bromide alpha-cyclopentylmandelate	VPNYRYCIDCJBOM-UHFFFAOYSA-M				cas	596-51-0;	;reaxys	3642926;	;formula	C19H28BrNO3
chebi:109951				1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		456.539	C23H32N6O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	LAMQXQQGALMYJX-GQIGUUNPSA-N	InChI=1S/C23H32N6O4/c1-14(2)27-23(32)28(5)11-20-15(3)10-29(16(4)12-30)22(31)19-6-17(9-26-21(19)33-20)18-7-24-13-25-8-18/h6-9,13-16,20,30H,10-12H2,1-5H3,(H,27,32)/t15-,16+,20-/m1/s1		chebi:35618		lincs	LSM-21378;	;formula	C23H32N6O4
chebi:108642				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		QPEXUVZRKHXLPB-SWYRRKHMSA-N	C29H45N3O5	515.686	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	InChI=1S/C29H45N3O5/c1-20-16-32(21(2)19-33)29(35)24-10-7-11-25(30-28(34)23-12-14-36-15-13-23)27(24)37-26(20)18-31(3)17-22-8-5-4-6-9-22/h7,10-11,20-23,26,33H,4-6,8-9,12-19H2,1-3H3,(H,30,34)/t20-,21+,26+/m1/s1				lincs	LSM-20041;	;formula	C29H45N3O5
chebi:27718		chebi:9797	chebi:22090		alpha-Fuc-(1->2)-[alpha-Fuc-(1->2)-beta-Gal-(1->3)-alpha-GalNAc-(1->3)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer		1673.72390	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	Type IIIH glycolipid	C71H122N3O41R		chebi:24121	chebi:36644		kegg	G00058;	;pmid	3944092	3944091;	;formula	C71H122N3O41R
chebi:95016				2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine		C19H22ClN5O	C1=CC(=CC=C1OCCCCCCN=C(NC#N)NC2=CC=NC=C2)Cl	InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)	BOIPLTNGIAPDBY-UHFFFAOYSA-N	371.865		chebi:35618		lincs	LSM-6247;	;formula	C19H22ClN5O
chebi:110285				N-[(1S,3R,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)N5CCC6=CC=CC=C6C5	C28H32N2O5	HDZKHFXEQLFVHO-IBFWWDTPSA-N	InChI=1S/C28H32N2O5/c31-16-25-28-23(22-12-20(7-8-24(22)35-28)29-26(32)11-17-5-6-17)13-21(34-25)14-27(33)30-10-9-18-3-1-2-4-19(18)15-30/h1-4,7-8,12,17,21,23,25,28,31H,5-6,9-11,13-16H2,(H,29,32)/t21-,23+,25+,28-/m1/s1	476.565				lincs	LSM-21734;	;formula	C28H32N2O5
chebi:97326				LSM-8705		DVGPQCDULGSEFB-SSCOXSIPSA-N	530.656	InChI=1S/C32H38N2O5/c1-22-18-34(23(2)20-35)31(36)28-17-11-10-16-27(28)26-15-9-8-14-25(26)21-39-29(22)19-33(3)32(37)30(38-4)24-12-6-5-7-13-24/h5-17,22-23,29-30,35H,18-21H2,1-4H3/t22-,23+,29-,30+/m1/s1	C32H38N2O5	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@H](C4=CC=CC=C4)OC)[C@@H](C)CO		chebi:22160		lincs	LSM-8705;	;formula	C32H38N2O5
chebi:89764				TG(16:0/16:1(9Z)/20:0)[iso6]		Tracylglycerol(16:0/16:1w7/20:0)	TAG(16:0/16:1/20:0)	InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h21,24,52H,4-20,22-23,25-51H2,1-3H3/b24-21-/t52-/m1/s1	TAG(16:0/16:1w7/20:0)	TG(52:1)	TG(16:0/16:1/20:0)	Triacylglycerol	TG(16:0/16:1w7/20:0)	(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl icosanoate	861.413	Tracylglycerol(16:0/16:1n7/20:0)	TAG(16:0/16:1n7/20:0)	XFUMCVMRUALVIH-FQFQCYJKSA-N	Tracylglycerol(52:1)	O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\\CCCCCC)COC(=O)CCCCCCCCCCCCCCC	TG(16:0/16:1n7/20:0)	1-Palmitoyl-2-palmitoleoyl-3-arachidonyl-glycerol	Tracylglycerol(16:0/16:1/20:0)	TAG(52:1)	Triglyceride	C55H104O6		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05375;	;metacyc	Triacylglycerols;	;formula	C55H104O6;	;pmid	20671299
chebi:71023				alcaftadine		Lastacaft	alcaftadinum	alcaftadina	MWTBKTRZPHJQLH-UHFFFAOYSA-N	InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3	[H]C(=O)c1cnc2C(=C3CCN(C)CC3)c3ccccc3CCn12	alcaftadine	C19H21N3O	11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine-3-carbaldehyde	307.38950		chebi:17478		wikipedia	Alcaftadine;	;kegg	D06552;	;hmdb	HMDB15670;	;formula	C19H21N3O;	;drugbank	DB06766;	;cas	147084-10-4;	;patent	US2012094978	CN101460176	US2008051385	KR20080110881	US2008139531	MX2008012657	US5468743	WO2007117971;	;reaxys	13759211;	;pmid	21314437	21383667	21250860	22811343	22348913	21340041	21752782	21339800
chebi:79710				Androsta-4,9(11)-diene-3,17-dione		InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h8,11,14-15H,3-7,9-10H2,1-2H3/t14-,15-,18-,19-/m0/s1	9(11)-Dehydroandrostenedione	284.39270	C19H24O2	C[C@]12CC=C3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O	HJTUINCBGMVXOB-LNMJFAINSA-N				kegg	C15194;	;formula	C19H24O2
chebi:32385				mycomycin		trideca-3t,5c,7,8-tetraene-10,12-diynoic acid	(3E,5Z)-trideca-3,5,7,8-tetraene-10,12-diynoic acid	3t5c7,8,10a12a-13:6	198.21730	InChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h1,5,7-11H,12H2,(H,14,15)/b9-8-,11-10+	OC(=O)C\\C=C\\C=C/C=C=CC#CC#C	Trideca-3t,5c,7,8-tetraen-10,12-diinsaeure	3t5c7,8,10a12a-C13:6	APNPVBXEWGCCLU-QNRZBPGKSA-N	antiblastin	C13H10O2		chebi:22355	chebi:59202	chebi:73477	chebi:26208	chebi:25380	chebi:15904		cas	544-51-4;	;beilstein	1708048;	;reaxys	1708048;	;formula	C13H10O2;	;pmid	20344625	14784717
chebi:4036				cyhexatin		hydroxytricyclohexylstannane	C18H34OSn	tricyclohexylhydroxytin	Cyhexatin	InChI=1S/3C6H11.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1H,2-6H2;1H2;/q;;;;+1/p-1	O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1	tricyclohexyltin hydroxide	WCMMILVIRZAPLE-UHFFFAOYSA-M	tricyclohexylhydroxystannane	tricyclohexylstannium hydroxide	tricyclohexylstannanol	Tricyclohexylzinnhydroxid	385.17196				cas	13121-70-5;	;beilstein	6099492;	;kegg	C11093;	;gmelin	31094;	;formula	C18H34OSn
chebi:102387				LSM-13738		CC1=CC(=CC=C1)S(=O)(=O)N2[C@@H]3CN4C(=CC=C(C4=O)C5=CC=C(C=C5)F)[C@H]2[C@H]([C@@H]3CO)C(=O)O	InChI=1S/C25H23FN2O6S/c1-14-3-2-4-17(11-14)35(33,34)28-21-12-27-20(23(28)22(25(31)32)19(21)13-29)10-9-18(24(27)30)15-5-7-16(26)8-6-15/h2-11,19,21-23,29H,12-13H2,1H3,(H,31,32)/t19-,21-,22+,23+/m1/s1	498.525	MTJUDQAFHZBLAH-LGKPFJOYSA-N	C25H23FN2O6S				lincs	LSM-13738;	;formula	C25H23FN2O6S
chebi:120010				2-[(2-chloro-4-nitroanilino)methyl]-6-methoxyphenol		RTLZOBRZHORAJW-UHFFFAOYSA-N	InChI=1S/C14H13ClN2O4/c1-21-13-4-2-3-9(14(13)18)8-16-12-6-5-10(17(19)20)7-11(12)15/h2-7,16,18H,8H2,1H3	C14H13ClN2O4	308.717	COC1=CC=CC(=C1O)CNC2=C(C=C(C=C2)[N+](=O)[O-])Cl				lincs	LSM-31453;	;formula	C14H13ClN2O4
chebi:95792				1-[[(4R,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@H](C)CO	InChI=1S/C30H39N3O7S/c1-21-18-33(22(2)20-34)41(37,38)28-11-10-23(12-15-30(36)13-5-6-14-30)16-26(28)40-27(21)19-32(3)29(35)31-24-8-7-9-25(17-24)39-4/h7-11,16-17,21-22,27,34,36H,5-6,13-14,18-20H2,1-4H3,(H,31,35)/t21-,22-,27+/m1/s1	585.714	C30H39N3O7S	UFPGTWMRZCUHBI-LOYIFYEOSA-N				lincs	LSM-7171;	;formula	C30H39N3O7S
chebi:89333				PG(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z))		GPG(38:6)	Phosphatidylglycerol(38:6)	PG(38:6)	Phosphatidylglycerol(18:3w6/20:3w9)	BPWRRMJSZUWBTG-HPSNECGISA-N	1-g-Linolenoyl-2-meadoyl-sn-glycero-3-phosphoglycerol	C44H75O10P	GPG(18:3n6/20:3n9)	GPG(18:3w6/20:3w9)	1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-glycerol)	PG(18:3w6/20:3w9)	PG(18:3n6/20:3n9)	InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21-22,24-25,27-28,30,41-42,45-46H,3-11,13,15-16,20,23,26,29,31-40H2,1-2H3,(H,49,50)/b14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t41-,42+/m0/s1	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid	PG(18:3/20:3)	Phosphatidylglycerol(18:3n6/20:3n9)	1-gamma-Linolenoyl-2-meadoyl-sn-glycero-3-phosphoglycerol	795.036	GPG(18:3/20:3)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	Phosphatidylglycerol(18:3/20:3)		chebi:17517		hmdb	HMDB10668;	;pmid	20671299;	;formula	C44H75O10P
chebi:98276				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCCC5=CC=CC=C5	C30H33N3O6	InChI=1S/C30H33N3O6/c1-37-22-10-7-20(8-11-22)32-30(36)33-21-9-12-26-24(15-21)25-16-23(38-27(18-34)29(25)39-26)17-28(35)31-14-13-19-5-3-2-4-6-19/h2-12,15,23,25,27,29,34H,13-14,16-18H2,1H3,(H,31,35)(H2,32,33,36)/t23-,25+,27+,29-/m1/s1	531.601	FOSRSIPYUZSGIW-KYYACDKCSA-N				lincs	LSM-9655;	;formula	C30H33N3O6
chebi:51941				coumarin 343		285.29464	Coumarin 519	KCDCNGXPPGQERR-UHFFFAOYSA-N	InChI=1S/C16H15NO4/c18-15(19)12-8-10-7-9-3-1-5-17-6-2-4-11(13(9)17)14(10)21-16(12)20/h7-8H,1-6H2,(H,18,19)	11-oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylic acid	C16H15NO4	OC(=O)c1cc2cc3CCCN4CCCc(c34)c2oc1=O				beilstein	5104911;	;cas	55804-65-4;	;formula	C16H15NO4
chebi:89560				PC(18:3(6Z,9Z,12Z)/20:1(11Z))		PC aa C38:4	Lecithin	SVOGSAQWUMDSCM-OJCVPQOYSA-N	Phosphatidylcholine(18:3/20:1)	PC(18:3n6/20:1n9)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	(2-{[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(18:3/20:1)	Phosphatidylcholine(18:3n6/20:1n9)	PC(18:3w6/20:1w9)	Phosphatidylcholine(38:4)	GPCho(18:3w6/20:1w9)	1-g-Linolenoyl-2-eicosenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:3w6/20:1w9)	810.137	GPCho(18:3/20:1)	GPCho(18:3n6/20:1n9)	PC(38:4)	C46H84NO8P	1-gamma-Linolenoyl-2-eicosenoyl-sn-glycero-3-phosphocholine	GPCho(38:4)	InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h15,17,20-22,24,28,30,44H,6-14,16,18-19,23,25-27,29,31-43H2,1-5H3/b17-15-,22-20-,24-21-,30-28-/t44-/m1/s1		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08176;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO8P;	;pmid	24023812
chebi:95673				N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide		ALBVOUUIQWHTKA-REHUZNOOSA-N	514.639	InChI=1S/C26H34N4O5S/c1-18(2)7-6-8-21-9-10-25-23(13-21)35-24(16-29(5)26(32)22-14-27-11-12-28-22)19(3)15-30(20(4)17-31)36(25,33)34/h9-14,18-20,24,31H,7,15-17H2,1-5H3/t19-,20-,24+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@H]1CN(C)C(=O)C3=NC=CN=C3)[C@H](C)CO	C26H34N4O5S		chebi:37622		lincs	LSM-7052;	;formula	C26H34N4O5S
chebi:83183				beta-D-glucosyl-(1<->1')-N-acyl-(4E,6E)-pentadecasphingadienine		GlcCer(d15:2(4E,6E))	C22H38NO8R	CCCCCCCC\\C=C\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O		chebi:83264		pmid	23260625;	;formula	C22H38NO8R
chebi:15932		chebi:2278	chebi:12250	chebi:20775		apiin		apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]	5,7,4'-trihydroxyflavone 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]	5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-beta-D-glucopyranoside	InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1	Apiin	564.49212	NTDLXWMIWOECHG-YRCFQSNFSA-N	7-[(2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxy-phenyl)-4H-1-benzopyran-4-one	7-O-(beta-D-Apiofuranosyl-1,2-beta-D-glucosyl)-5,7,4'-trihydroxyflavone	C26H28O14	Apioside	5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranosyl-(1->2)-beta-D-glucopyranoside	7-((2-O-beta-D-Apiofuranosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyranone	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O		chebi:22798		wikipedia	Apiin;	;lincs	LSM-18987;	;kegg	C04858;	;formula	C26H28O14;	;lipid_maps_instance	LMPK12110337;	;cas	26544-34-3;	;patent	CN1284492	CN1413643;	;metacyc	7-O-BETA-D-APIOFURANOSYL-12-BETA-D-GLU;	;knapsack	C00001019;	;pmid	15813363	21834233	17637182	10722209	18553272;	;hmdb	HMDB30843;	;reaxys	72966
chebi:114691				1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-(2-methoxyethyl)thiourea		InChI=1S/C13H17N3O3S/c1-17-5-4-14-13(20)16-15-9-10-2-3-11-12(8-10)19-7-6-18-11/h2-3,8-9H,4-7H2,1H3,(H2,14,16,20)	DZDXWXIQOTUUBV-UHFFFAOYSA-N	295.359	COCCNC(=S)NN=CC1=CC2=C(C=C1)OCCO2	C13H17N3O3S				lincs	LSM-26153;	;formula	C13H17N3O3S
chebi:73874				(9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-CoA		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-coenzyme A	InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,31-32,34,38-40,44,56-57H,4-7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1	C45H72N7O18P3S	WSALICWLARPULC-GJYKHRJNSA-N	1124.07600	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(9Z,12Z,15Z,18Z)-3-oxotetracosa-9,12,15,18-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:15489	chebi:51006	chebi:33184		formula	C45H72N7O18P3S
chebi:31932				Olmesartan medoxomil		Olmesartan medoxomil	C29H30N6O6				cas	144689-63-4;	;kegg	D01204;	;formula	C29H30N6O6
chebi:108963				2-[(2,5-dimethylphenyl)thio]acetic acid [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] ester		InChI=1S/C21H19N3O3S/c1-13-7-8-14(2)19(9-13)28-12-20(26)27-11-18(25)15(10-22)21-23-16-5-3-4-6-17(16)24-21/h3-9,15H,11-12H2,1-2H3,(H,23,24)	C21H19N3O3S	CC1=CC(=C(C=C1)C)SCC(=O)OCC(=O)C(C#N)C2=NC3=CC=CC=C3N2	393.461	BGCNMYPMRYTVLQ-UHFFFAOYSA-N				lincs	LSM-20361;	;formula	C21H19N3O3S
chebi:113556				(1R,2S)-2-(dimethylamino)-1-phenyl-1-propanol		179.259	InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11-/m0/s1	FMCGSUUBYTWNDP-ONGXEEELSA-N	C11H17NO	C[C@@H]([C@@H](C1=CC=CC=C1)O)N(C)C				lincs	LSM-24985;	;formula	C11H17NO
chebi:97846				N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]ethyl]cyclobutanecarboxamide		C1CC(C1)C(=O)NCC[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	383.483	InChI=1S/C19H33N3O5/c23-13-17-16(21-18(24)12-22-8-10-26-11-9-22)5-4-15(27-17)6-7-20-19(25)14-2-1-3-14/h14-17,23H,1-13H2,(H,20,25)(H,21,24)/t15-,16+,17-/m1/s1	CARWJPWJJJMDHW-IXDOHACOSA-N	C19H33N3O5		chebi:22475		lincs	LSM-9225;	;formula	C19H33N3O5
chebi:14105				deamido-NAD zwitterion		C21H26N6O15P2	664.41010	adenosine 5'-{3-[1-(3-carboxypyridinio)-1,4-anhydro-D-ribitol-5-yl] hydrogen diphosphate}	SENPVEZBRZQVST-HISDBWNOSA-N	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O	InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1		chebi:37584		beilstein	3865990;	;formula	C21H26N6O15P2
chebi:110611				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide		C24H33N3O5S	ZDHXOKWVDFHFNO-KGVIQGDOSA-N	475.603	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C24H33N3O5S/c1-16-8-6-7-9-23(16)33(29,30)26-19-10-11-21-20(12-19)24(28)27(4)14-22(31-5)17(2)13-25-18(3)15-32-21/h6-12,17-18,22,25-26H,13-15H2,1-5H3/t17-,18+,22-/m1/s1		chebi:24995		lincs	LSM-22056;	;formula	C24H33N3O5S
chebi:86202				chalcopyrite		CuFeS2	DVRDHUBQLOKMHZ-UHFFFAOYSA-N	183.52100	[S--].[S--].[Fe++].[Cu++]	InChI=1S/Cu.Fe.2S/q2*+2;2*-2	Cupric ferrous sulfide				wikipedia	Chalcopyrite;	;cas	1308-56-1;	;pmid	25852382	25511439	25722073	26011694	25941022	25941942	26010380	25978855	25310581;	;formula	CuFeS2;	;reaxys	16507473
chebi:60092				SL659		CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS([O-])(=O)=O	InChI=1S/C28H52O15S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)41-25-23(34)21(32)18(16-29)39-27(25)42-28-26(43-44(36,37)38)24(35)22(33)19(17-30)40-28/h18-19,21-30,32-35H,2-17H2,1H3,(H,36,37,38)/p-1/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1	2-O-sulfonato-alpha-D-glucopyranosyl 2-O-hexadecanoyl-alpha-D-glucopyranoside	659.76100	2-O-sulfo-2'-O-hexadecanoyl-alpha,alpha-trehalose	AKFSXZFFUZRYPP-FJUFGMPQSA-M	C28H51O15S		chebi:60117	chebi:58958		pmid	17592143;	;formula	C28H51O15S
chebi:38130				brussalexin A		InChI=1S/C13H14N2OS/c1-2-7-14-13(16)17-9-10-8-15-12-6-4-3-5-11(10)12/h2-6,8,15H,1,7,9H2,(H,14,16)	S-(1H-indol-3-ylmethyl) prop-2-en-1-ylcarbamothioate	246.32914	OBOJQFIBBALTIN-UHFFFAOYSA-N	C13H14N2OS	S-(1H-indol-3-ylmethyl) allylthiocarbamate	S-(1H-indol-3-ylmethyl) prop-2-en-1-ylthiocarbamate	C=CCNC(=O)SCc1c[nH]c2ccccc12				formula	C13H14N2OS
chebi:27782		chebi:1350	chebi:19853		3'-dehydro-ATP		3'-Keto-3'-deoxy-ATP	3'-keto-ATP	InChI=1S/C10H14N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,7,10,17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,7-,10-/m1/s1	DWVQEFBZTUVQKH-XMRAEQSQSA-N	3'-dehydro-adenosine 5'-triphosphate	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(=O)[C@H]1O	505.16510	9-[5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-erythro-pentofuranosyl-3-ulose]-9H-purin-6-amine	C10H14N5O13P3				kegg	C07024;	;formula	C10H14N5O13P3
chebi:120683				4-acetyloxy-3-methoxybenzoic acid (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) ester		CC(=O)OC1=C(C=C(C=C1)C(=O)OC2CC3CCC2(C3(C)C)C)OC	KUGMSYFFXZDRGR-UHFFFAOYSA-N	InChI=1S/C20H26O5/c1-12(21)24-15-7-6-13(10-16(15)23-5)18(22)25-17-11-14-8-9-20(17,4)19(14,2)3/h6-7,10,14,17H,8-9,11H2,1-5H3	C20H26O5	346.418		chebi:25238		lincs	LSM-32125;	;formula	C20H26O5
chebi:89828				Propyl propionate		C6H12O2	Propionic acid, propyl ester	Propyl propanoate	Propionic acid N-propyl ester	MCSINKKTEDDPNK-UHFFFAOYSA-N	N-Propyl N-propionate	Propylester kyseliny propionove	propyl propanoate	InChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3	Propanoic acid, propyl ester	CCCOC(CC)=O	N-Propyl propanoate	N-Propyl propionate	116.159	Propyl ester of propanoic acid	FEMA 2958		chebi:33308		cas	106-36-5;	;hmdb	HMDB30059;	;pmid	21970810;	;formula	C6H12O2
chebi:80847				Ectocarpen		C11H16	CC\\C=C/[C@H]1CC=CCC=C1	KIFXGGYCNMHCSX-DZHRUPLWSA-N	InChI=1S/C11H16/c1-2-3-8-11-9-6-4-5-7-10-11/h3-4,6-8,10-11H,2,5,9H2,1H3/b8-3-/t11-/m0/s1	148.24470				cas	33156-93-3;	;kegg	C16993;	;knapsack	C00000248;	;formula	C11H16
chebi:86569				5-acetylamino-2-nitrobenzoic acid		224.17020	5-acetamido-2-nitrobenzoic acid	CC(=O)Nc1ccc(c(c1)C(O)=O)[N+]([O-])=O	InChI=1S/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)	C9H8N2O5	ZSHFMOUMOUOGKI-UHFFFAOYSA-N	2-nitro-5-acetylaminobenzoic acid		chebi:48470		cas	4368-83-6;	;reaxys	2130564;	;formula	C9H8N2O5
chebi:63232				beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp		InChI=1S/C20H35NO16/c1-5(25)21-9-16(36-20-14(30)13(29)10(26)6(2-22)35-20)11(27)8(4-24)34-19(9)37-17-12(28)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13+,14-,15-,16-,17+,18-,19+,20+/m1/s1	CJOPBLPCFAQCNO-GEONDZFMSA-N	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosyl-(1->3)-beta-D-galactose	betaGal(1-3)betaGIcNAc(1-3)betaGal	beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal	C20H35NO16	CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O	Galbeta1-3GIcNAcbeta1-3Galbeta	beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	545.48900				pmid	1609521;	;formula	C20H35NO16
chebi:8862				Rilmenidine		Oxaminozoline	180.247	InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12)	Rilmenidine	C1CC1C(NC1=NCCO1)C1CC1	C10H16N2O	CQXADFVORZEARL-UHFFFAOYSA-N				cas	54187-04-1;	;lincs	LSM-4253;	;kegg	D08482	C11120;	;formula	C10H16N2O
chebi:95153				1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide		C1=NC(=NN1[C@H]2C([C@H]([C@H](O2)CO)O)O)C(=O)N	244.205	InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4+,5?,8-/m1/s1	IWUCXVSUMQZMFG-PLQOEAATSA-N	C8H12N4O5				lincs	LSM-6426;	;formula	C8H12N4O5
chebi:94593				2-[11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid		337.413	InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)	CN(C)CCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O	JBIMVDZLSHOPLA-UHFFFAOYSA-N	C21H23NO3				lincs	LSM-5498;	;formula	C21H23NO3
chebi:113718				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	AZWNSNCWAAAZSD-DVHCVUMVSA-N	604.662	InChI=1S/C31H39F3N4O5/c1-19-16-38(20(2)18-39)29(41)25-15-24(35-28(40)21-7-5-4-6-8-21)13-14-26(25)43-27(19)17-37(3)30(42)36-23-11-9-22(10-12-23)31(32,33)34/h9-15,19-21,27,39H,4-8,16-18H2,1-3H3,(H,35,40)(H,36,42)/t19-,20-,27+/m1/s1	C31H39F3N4O5				lincs	LSM-25150;	;formula	C31H39F3N4O5
chebi:97763				LSM-9142		FNKQMQRSMOAQIH-BURCIIJTSA-N	C34H40N4O5	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO	584.706	InChI=1S/C34H40N4O5/c1-22-18-38(23(2)20-39)33(40)32-31(28-15-8-9-16-29(28)37(32)4)27-14-7-6-11-24(27)21-43-30(22)19-36(3)34(41)35-25-12-10-13-26(17-25)42-5/h6-17,22-23,30,39H,18-21H2,1-5H3,(H,35,41)/t22-,23+,30-/m0/s1		chebi:46867		lincs	LSM-9142;	;formula	C34H40N4O5
chebi:112863				2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid ethyl ester		532.610	C29H28N2O6S	InChI=1S/C29H28N2O6S/c1-5-35-24-16-21(13-15-23(24)37-19(4)32)17-25-27(33)31-22(14-12-20-10-8-7-9-11-20)26(28(34)36-6-2)18(3)30-29(31)38-25/h7-17,22H,5-6H2,1-4H3	CCOC1=C(C=CC(=C1)C=C2C(=O)N3C(C(=C(N=C3S2)C)C(=O)OCC)C=CC4=CC=CC=C4)OC(=O)C	OJXJFHGWKNZSAB-UHFFFAOYSA-N		chebi:36054		lincs	LSM-24273;	;formula	C29H28N2O6S
chebi:77311				alpha-NADH		665.44100	NC(=O)C1=CN(C=CC1)[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	BOPGDPNILDQYTO-OPDHFMQKSA-N	InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1	C21H29N7O14P2		chebi:37007		pmid	8214579	9211313;	;metacyc	CPD-16006;	;formula	C21H29N7O14P2;	;reaxys	79323
chebi:31646				Gefarnate		C27H44O2	Gefarnate				cas	51-77-4;	;kegg	D01529;	;formula	C27H44O2
chebi:122387				2-[(2R,5R,6S)-5-[[2-(dimethylamino)-1-oxoethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(4-methoxyphenyl)methyl]acetamide		CN(C)CC(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CC(=O)NCC2=CC=C(C=C2)OC	393.478	C20H31N3O5	InChI=1S/C20H31N3O5/c1-23(2)12-20(26)22-17-9-8-16(28-18(17)13-24)10-19(25)21-11-14-4-6-15(27-3)7-5-14/h4-7,16-18,24H,8-13H2,1-3H3,(H,21,25)(H,22,26)/t16-,17-,18-/m1/s1	AFXALTHXBUYGQN-KZNAEPCWSA-N		chebi:22475		lincs	LSM-33830;	;formula	C20H31N3O5
chebi:119877				N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide		448.586	C19H20N4O3S3	InChI=1S/C19H20N4O3S3/c1-4-27-19-22-21-18(28-19)20-17(24)14-6-5-7-16(12-14)29(25,26)23(3)15-10-8-13(2)9-11-15/h5-12H,4H2,1-3H3,(H,20,21,24)	CCSC1=NN=C(S1)NC(=O)C2=CC(=CC=C2)S(=O)(=O)N(C)C3=CC=C(C=C3)C	ZHXMHIXLYABNRL-UHFFFAOYSA-N		chebi:35358		lincs	LSM-31321;	;formula	C19H20N4O3S3
chebi:85363				sodium 3-(trimethylsilyl)propionate		sodium trimethylsilylpropanoate	C6H13NaO2Si	[Na+].C[Si](C)(C)CCC([O-])=O	sodium trimethylsilylpropionate	OIIWPAYIXDCDNL-UHFFFAOYSA-M	sodium 3-(trimethylsilyl)propanoate	168.24150	InChI=1S/C6H14O2Si.Na/c1-9(2,3)5-4-6(7)8;/h4-5H2,1-3H3,(H,7,8);/q;+1/p-1				cas	37013-20-0;	;reaxys	4021529;	;formula	C6H13NaO2Si
chebi:16631		chebi:15316	chebi:27309	chebi:10013		vitexin 2''-O-beta-D-glucoside		OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	594.51810	Flavosativaside	Vitexin 2''-O-beta-D-glucoside	(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-2-O-beta-D-glucopyranosyl-D-glucitol	InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/t15-,16-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1	2''-O-Glucosylvitexin	C27H30O15	FYTOTHFWELWOCG-OAFKVUNRSA-N				kegg	C04024;	;formula	C27H30O15;	;lipid_maps_instance	LMPK12110248;	;cas	61360-94-9;	;pmid	23312385;	;knapsack	C00006392;	;reaxys	6997398
chebi:119885				N-(5-chloro-2,4-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide		InChI=1S/C20H20ClN3O4/c1-12-4-6-13(7-5-12)20-23-19(28-24-20)9-8-18(25)22-15-10-14(21)16(26-2)11-17(15)27-3/h4-7,10-11H,8-9H2,1-3H3,(H,22,25)	401.844	IJDXGSUBOKJXAF-UHFFFAOYSA-N	CC1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)NC3=CC(=C(C=C3OC)OC)Cl	C20H20ClN3O4				lincs	LSM-31329;	;formula	C20H20ClN3O4
chebi:92479				4-fluorobenzoic acid [4-[[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]methyl]phenyl]methyl ester		470.517	LSBQZXGOQACJTN-UHFFFAOYSA-N	C27H19FN2O3S	InChI=1S/C27H19FN2O3S/c28-22-14-12-21(13-15-22)26(31)32-16-18-8-10-19(11-9-18)17-34-27-30-29-25(33-27)24-7-3-5-20-4-1-2-6-23(20)24/h1-15H,16-17H2	C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC4=CC=C(C=C4)COC(=O)C5=CC=C(C=C5)F				lincs	LSM-2596;	;formula	C27H19FN2O3S
chebi:53273				esperamicin A1		1325.54000	C59H80N4O22S4	InChI=1S/C59H80N4O22S4/c1-28(2)60-36-27-77-43(25-39(36)73-8)83-52-50(66)47(63-85-45-24-37(64)53(86-12)31(5)79-45)29(3)80-57(52)82-38-18-16-14-15-17-20-59(71)34(19-21-88-89-87-13)46(38)48(62-58(70)76-11)51(67)54(59)84-44-26-42(49(65)30(4)78-44)81-56(69)33-22-40(74-9)41(75-10)23-35(33)61-55(68)32(6)72-7/h14-15,19,22-23,28-31,36-39,42-45,47,49-50,52-54,57,60,63-66,71H,6,21,24-27H2,1-5,7-13H3,(H,61,68)(H,62,70)/b15-14-,34-19+/t29-,30+,31-,36+,37+,38-,39+,42+,43+,44+,45+,47-,49-,50+,52-,53-,54-,57+,59-/m1/s1	LJQQFQHBKUKHIS-KSFFZXMPSA-N	methyl {(1R,4Z,8R,12S,13E)-8-[(4,6-dideoxy-2-O-[2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-alpha-L-threo-pentopyranosyl]-4-{[(2,6-dideoxy-4--methyl-4-thio-beta-D-ribo-hexopyranosyl)oxy]amino}-beta-D-glucopyranosyl)oxy]-12-[(2,6-dideoxy-3-O-{4,5-dimethoxy-2-[(2-methoxyprop-2-enoyl)amino]benzoyl}-alpha-L-lyxo-hexopyranosyl)oxy]-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl}carbamate	[H][C@@]1(O[C@@H]2O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC)[C@@H](C)O3)[C@H](O)[C@H]2O[C@H]2C[C@H](OC)[C@H](CO2)NC(C)C)C#C\\C=C/C#C[C@]2(O)[C@H](O[C@H]3C[C@H](OC(=O)c4cc(OC)c(OC)cc4NC(=O)C(=C)OC)[C@H](O)[C@H](C)O3)C(=O)C(NC(=O)OC)=C1/C2=C\\CSSSC		chebi:53271		cas	99674-26-7;	;pmid	2813351;	;formula	C59H80N4O22S4
chebi:82793				(R)-ofurace		Cc1cccc(C)c1N([C@@H]1CCOC1=O)C(=O)CCl	2-chloro-N-(2,6-dimethylphenyl)-N-[(3R)-2-oxotetrahydrofuran-3-yl]acetamide	281.73500	OWDLFBLNMPCXSD-LLVKDONJSA-N	C14H16ClNO3	InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3/t11-/m1/s1		chebi:82792		formula	C14H16ClNO3
chebi:115155				(8xi)-cinchonan-9-ol		C19H22N2O	294.39080	quinolin-4-yl(3-vinylquinuclidin-7-yl)methanol	OC(C1C[C@@H]2CC[N@]1C[C@@H]2C=C)c1ccnc2ccccc12	KMPWYEUPVWOPIM-IHWOHKJGSA-N	InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18?,19?/m0/s1	(8xi)-cinchonan-9-ol	Quinolin-4-yl-((1S,4S,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol				beilstein	4699614;	;formula	C19H22N2O
chebi:51662				2,3-dihydrofuran		2,3-dihydrofuran	C1CC=CO1	C4H6O	JKTCBAGSMQIFNL-UHFFFAOYSA-N	InChI=1S/C4H6O/c1-2-4-5-3-1/h1,3H,2,4H2	70.08984	4,5-Dihydrofuran				cas	1191-99-7;	;beilstein	103168;	;formula	C4H6O
chebi:110677				N-[(4R,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		XSWCXHAXMDYWQG-KIMHZCHSSA-N	472.535	InChI=1S/C24H32N4O6/c1-14-11-28(17(4)29)15(2)13-33-21-8-7-18(25-23(30)20-9-16(3)34-26-20)10-19(21)24(31)27(5)12-22(14)32-6/h7-10,14-15,22H,11-13H2,1-6H3,(H,25,30)/t14-,15+,22-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	C24H32N4O6		chebi:24995		lincs	LSM-22122;	;formula	C24H32N4O6
chebi:76559				(13Z)-3-oxoicosenoyl-CoA(4-)		(13Z)-3-oxoeicosenoyl-coenzyme A(4-)	3-oxo-(13Z)-eicosenoyl-CoA(4-)	3-keto-(13Z)-icosenoyl-coenzyme A(4-)	3-oxo-(13Z)-icosenoyl-CoA(4-)	1069.98500	3-keto-(13Z)-eicosenoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(13Z)-3-oxoicos-13-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(13Z)-3-ketoicosenoyl-coenzyme A(4-)	3-keto-(13Z)-icosenoyl-CoA(4-)	(13Z)-3-ketoeicosenoyl-coenzyme A(4-)	3-oxo-C20:1(omega-7)-CoA(4-)	InChI=1S/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h9-10,27-28,30,34-36,40,52-53H,4-8,11-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b10-9-/t30-,34-,35-,36+,40-/m1/s1	3-keto-(13Z)-eicosenoyl-coenzyme A(4-)	(13Z)-3-ketoeicosenoyl-CoA(4-)	(13Z)-3-oxoicosenoyl-coenzyme A(4-)	3-oxo-(13Z)-icosenoyl-coenzyme A(4-)	CCCCCC\\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	YOTWNHFOPMWWQA-VNNCJAHTSA-J	3-oxo-(13Z)-eicosenoyl-coenzyme A(4-)	3-oxo-(13Z)-eicosenoyl-CoA	(13Z)-3-oxoeicosenoyl-CoA(4-)	C41H66N7O18P3S	(13Z)-3-ketoicosenoyl-CoA(4-)		chebi:84948	chebi:57347		formula	C41H66N7O18P3S
chebi:126046				(6R,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methoxyphenyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C20H22N2O3	COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CNCC(=O)N4[C@@H]3CO	InChI=1S/C20H22N2O3/c1-25-16-4-2-3-15(9-16)13-5-7-14(8-6-13)20-17-10-21-11-19(24)22(17)18(20)12-23/h2-9,17-18,20-21,23H,10-12H2,1H3/t17-,18+,20+/m0/s1	FNXSKSRVFULQKU-NLWGTHIKSA-N	338.401				lincs	LSM-37613;	;formula	C20H22N2O3
chebi:66863				phosphatidylcholine 40:3		C48H90NO8P	GPCho(40:3)	phosphatidylcholine(40:3)	840.20386	PC 40:3	PC(40:3)		chebi:57643		formula	C48H90NO8P
chebi:34181				17beta-Hydroxy-17-methylandrost-4-ene-3,11-dione		InChI=1S/C20H28O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h10,14-15,17,23H,4-9,11H2,1-3H3/t14-,15-,17+,18-,19-,20-/m0/s1	C20H28O3	316.435	17beta-Hydroxy-17-methylandrost-4-ene-3,11-dione	C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	KYLCHXHHSBPYCB-GECNCUIPSA-N				cas	5419-48-7;	;kegg	C14615;	;formula	C20H28O3
chebi:62142				beta-D-Galf-(1->5)-beta-D-Galf-(1->6)-alpha-D-Manp-(1->6)-D-Manp		beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose	InChI=1S/C24H42O21/c25-1-5(27)19-13(32)18(37)24(44-19)42-6(2-26)20-14(33)17(36)23(45-20)40-4-8-10(29)12(31)16(35)22(43-8)39-3-7-9(28)11(30)15(34)21(38)41-7/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16+,17-,18-,19+,20+,21?,22+,23-,24-/m1/s1	[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO	LRJLWKYECUQPDF-YKPCVMMMSA-N	666.57770	beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-alpha-D-mannosyl-(1->6)-D-mannose	C24H42O21				pmid	12851285;	;formula	C24H42O21
chebi:124078				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		527.620	InChI=1S/C27H40F3N3O4/c1-18-14-33(19(2)17-34)26(36)22-13-21(31-25(35)11-12-27(28,29)30)9-10-23(22)37-24(18)16-32(3)15-20-7-5-4-6-8-20/h9-10,13,18-20,24,34H,4-8,11-12,14-17H2,1-3H3,(H,31,35)/t18-,19-,24+/m0/s1	C27H40F3N3O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3CCCCC3)[C@@H](C)CO	MNOGTMRURUHZHU-AXHZCLLHSA-N				lincs	LSM-35520;	;formula	C27H40F3N3O4
chebi:68265				platensimycin A6 methyl ester		InChI=1S/C25H31NO8/c1-23(7-6-18(30)26-19-14(27)5-4-13(20(19)31)22(32)33-3)16(28)9-17(29)25-10-12-8-15(21(23)25)34-24(12,2)11-25/h4-5,12,15,17,21,27,29,31H,6-11H2,1-3H3,(H,26,30)/t12-,15+,17-,21+,23-,24+,25+/m1/s1	473.51550	[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)[C@H](O)CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(=O)OC)c2O)[C@]31[H]	VGVPNVYKDNAHLX-NAXPPKRDSA-N	C25H31NO8				pmid	21214253;	;formula	C25H31NO8
chebi:29216		chebi:11802	chebi:1515		3-hydroxy-2-methylquinolin-4(1H)-one		175.18400	3-hydroxy-2-methyl-1H-quinolin-4-one	3-hydroxy-2-methylquinolin-4(1H)-one	InChI=1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)	FSCXZVPPDJYLDD-UHFFFAOYSA-N	Cc1[nH]c2ccccc2c(=O)c1O	3-Hydroxy-2-methyl-1H-quinolin-4-one	C10H9NO2				pdbechem	HQD;	;kegg	C11504;	;formula	C10H9NO2
chebi:93542				4-[(1-methyl-5-tetrazolyl)thio]-5-(4-phenylphenyl)thieno[2,3-d]pyrimidine		InChI=1S/C20H14N6S2/c1-26-20(23-24-25-26)28-19-17-16(11-27-18(17)21-12-22-19)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-12H,1H3	CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)C5=CC=CC=C5	402.498	C20H14N6S2	DTBNAXOZCXXWDM-UHFFFAOYSA-N				lincs	LSM-3975;	;formula	C20H14N6S2
chebi:86914				p-Hydroxybenzyl-alcohol-diacetate		CC(=O)OCC1=CC=C(C=C1)OC(C)=O	InChI=1S/C11H12O4/c1-8(12)14-7-10-3-5-11(6-4-10)15-9(2)13/h3-6H,7H2,1-2H3	208.073558864	HUOJLQXKNCFOGC-UHFFFAOYSA-N	C11H12O4		chebi:36054		formula	C11H12O4
chebi:93033				4-methylsulfonylbenzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		478.543	InChI=1S/C24H18N2O5S2/c1-33(28,29)19-13-11-18(12-14-19)23(27)30-15-4-5-16-32-24-26-25-22(31-24)21-10-6-8-17-7-2-3-9-20(17)21/h2-3,6-14H,15-16H2,1H3	C24H18N2O5S2	CS(=O)(=O)C1=CC=C(C=C1)C(=O)OCC#CCSC2=NN=C(O2)C3=CC=CC4=CC=CC=C43	GWQLSJMFDAAWOW-UHFFFAOYSA-N				lincs	LSM-3311;	;formula	C24H18N2O5S2
chebi:40526				9-methyladenine		9-methyl-9H-purin-6-amine	InChI=1S/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)	149.15330	Cn1cnc2c(N)ncnc12	N9-Methyladenine	WRXCXOUDSPTXNX-UHFFFAOYSA-N	C6H7N5				cas	700-00-5;	;pdbechem	ADZ;	;pmid	22770225;	;formula	C6H7N5;	;reaxys	149927
chebi:85071				tert-butyldimethylsilyl chloride		TBDMS chloride	2-(Chlorodimethylsilyl)-2-methylpropane	tert-butyldimethylchlorosilane	tert-butyl(chloro)dimethylsilane	Chloro-tert-butyldimethylsilane	tert-Butylchlorodimethylsilane	Chloro(1,1-dimethylethyl)dimethylsilan	TBDMSCl	150.72200	BCNZYOJHNLTNEZ-UHFFFAOYSA-N	Dimethyl-tert-butylchlorosilane	t-butyldimethylchlorosilane	InChI=1S/C6H15ClSi/c1-6(2,3)8(4,5)7/h1-5H3	CC(C)(C)[Si](C)(C)Cl	C6H15ClSi	t-butyldimethylsilyl chloride				cas	18162-48-6;	;reaxys	505999;	;formula	C6H15ClSi
chebi:118369				1-(1,3-benzodioxol-5-yl)-3-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]urea		GZDPKZCGLLNMKC-HFMPRLQTSA-N	InChI=1S/C26H32N4O6/c31-16-24-21(28-26(33)27-18-6-9-22-23(14-18)35-17-34-22)8-7-20(36-24)15-25(32)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-6,9,14,20-21,24,31H,7-8,10-13,15-17H2,(H2,27,28,33)/t20-,21-,24-/m0/s1	C26H32N4O6	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)N2CCN(CC2)C3=CC=CC=C3)CO)NC(=O)NC4=CC5=C(C=C4)OCO5	496.556				lincs	LSM-29818;	;formula	C26H32N4O6
chebi:87516				beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(d18:1/18:0)		(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl--(1<->1')-N-stearoylsphingosine	beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0)	C78H138N4O34	(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	CXQCLLQQYTUUKJ-ALWAHNIESA-N	beta--GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-stearoylsphingosine	1675.93670	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	InChI=1S/C78H138N4O34/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-56(95)82-47(48(91)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-107-73-65(101)64(100)67(54(41-86)109-73)111-74-66(102)71(68(55(42-87)110-74)112-72-59(81-46(5)90)63(99)61(97)52(39-84)108-72)116-78(76(105)106)37-50(93)58(80-45(4)89)70(115-78)62(98)53(40-85)113-77(75(103)104)36-49(92)57(79-44(3)88)69(114-77)60(96)51(94)38-83/h32,34,47-55,57-74,83-87,91-94,96-102H,6-31,33,35-43H2,1-5H3,(H,79,88)(H,80,89)(H,81,90)(H,82,95)(H,103,104)(H,105,106)/b34-32+/t47-,48+,49-,50-,51+,52+,53+,54+,55+,57+,58+,59+,60+,61-,62+,63+,64+,65+,66+,67+,68-,69+,70+,71+,72-,73+,74-,77+,78-/m0/s1	ganglioside GD2		chebi:36541	chebi:28648		pmid	8137365	25105447	26179345;	;formula	C78H138N4O34;	;reaxys	6799497
chebi:88553				(2S)-2-Ethylhexyl acetate		WOYWLLHHWAMFCB-JTQLQIEISA-N	C10H20O2	(2S)-2-Ethylhexyl acetic acid	InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3/t10-/m0/s1	(2S)-2-ethylhexyl acetate	CCCC[C@](CC)(COC(C)=O)[H]	172.265				hmdb	HMDB61805;	;pmid	24421258;	;formula	C10H20O2
chebi:89160				DG(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z)/0:0)		Diacylglycerol(18:3/20:3)	VWGFGLPCXOADGD-ZQYHGOPLSA-N	1-gamma-Linolenoyl-2-homo-gamma-linolenoyl-sn-glycerol	C41H68O5	Diacylglycerol	Diglyceride	Diacylglycerol(18:3n6/20:3n6)	DG(18:3n6/20:3n6)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	DG(18:3/20:3)	DG(38:6)	DG(18:3w6/20:3w6)	Diacylglycerol(18:3w6/20:3w6)	Diacylglycerol(38:6)	DAG(18:3w6/20:3w6)	1-g-Linolenoyl-2-homo-g-linolenoyl-sn-glycerol	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24-25,27,39,42H,3-10,15-16,20,23,26,28-38H2,1-2H3/b13-11-,14-12-,19-17-,21-18-,24-22-,27-25-/t39-/m0/s1	(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	640.977	DAG(38:6)	DAG(18:3n6/20:3n6)	DAG(18:3/20:3)		chebi:18035		hmdb	HMDB07285;	;pmid	20671299;	;formula	C41H68O5
chebi:112076				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		431.569	InChI=1S/C24H37N3O4/c1-16-13-25-17(2)15-31-21-11-10-19(26-23(28)18-8-6-5-7-9-18)12-20(21)24(29)27(3)14-22(16)30-4/h10-12,16-18,22,25H,5-9,13-15H2,1-4H3,(H,26,28)/t16-,17+,22-/m1/s1	WWIWLTDSUPVNED-HYFFOGBASA-N	C24H37N3O4	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-23489;	;formula	C24H37N3O4
chebi:80770				Brevetoxin B		LYTCVQQGCSNFJU-FGRVLNGBSA-N	895.08240	InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1	C50H70O14	C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)[C@H]4O[C@@]3(C)C[C@H]2O[C@H]2CC[C@@]3(C)O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)[C@@H](O)C[C@@H](CC(=C)C=O)O[C@@H]8C[C@@H]7O[C@@H]6\\C=C/C[C@]5(C)O[C@@H]4C[C@@H]3O[C@H]12		chebi:61275		cas	79580-28-2;	;kegg	C16857;	;formula	C50H70O14
chebi:117272				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC(=CC=C5)F	556.605	GERXZWRQFCUSQI-IXMDGTTKSA-N	C28H29FN2O7S	InChI=1S/C28H29FN2O7S/c1-36-20-6-3-7-22(12-20)39(34,35)31-19-8-9-25-23(11-19)24-13-21(37-26(16-32)28(24)38-25)14-27(33)30-15-17-4-2-5-18(29)10-17/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24+,26+,28-/m0/s1		chebi:35358		lincs	LSM-28721;	;formula	C28H29FN2O7S
chebi:122160				1-(4-acetylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea		InChI=1S/C17H17FN2OS/c1-12(21)14-4-8-16(9-5-14)20-17(22)19-11-10-13-2-6-15(18)7-3-13/h2-9H,10-11H2,1H3,(H2,19,20,22)	NBJVCTQBIHIHGE-UHFFFAOYSA-N	316.395	CC(=O)C1=CC=C(C=C1)NC(=S)NCCC2=CC=C(C=C2)F	C17H17FN2OS		chebi:76224		lincs	LSM-33603;	;formula	C17H17FN2OS
chebi:37748				aldehydo-allose		aldehydo-allose	C6H12O6	rel-(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal		chebi:37690		formula	C6H12O6
chebi:112246				1-[2,4-dimethyl-5-[2-[(phenylmethyl)amino]-4H-1,3,4-thiadiazin-5-ylidene]-3-pyrrolyl]ethanone		IVMDJRGRIRNIBC-UHFFFAOYSA-N	340.444	CC1=C(C(=NC1=C2CSC(=NN2)NCC3=CC=CC=C3)C)C(=O)C	InChI=1S/C18H20N4OS/c1-11-16(13(3)23)12(2)20-17(11)15-10-24-18(22-21-15)19-9-14-7-5-4-6-8-14/h4-8,21H,9-10H2,1-3H3,(H,19,22)	C18H20N4OS		chebi:18000		lincs	LSM-23658;	;formula	C18H20N4OS
chebi:120260				1-[(2R,3R,6R)-6-[2-(4-cyclopentyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propylurea		379.498	YRYFLIZLJGNRPZ-NUJGCVRESA-N	InChI=1S/C19H33N5O3/c1-2-10-20-19(26)21-16-8-7-15(27-18(16)13-25)9-11-24-12-17(22-23-24)14-5-3-4-6-14/h12,14-16,18,25H,2-11,13H2,1H3,(H2,20,21,26)/t15-,16-,18+/m1/s1	C19H33N5O3	CCCNC(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CCN2C=C(N=N2)C3CCCC3				lincs	LSM-31703;	;formula	C19H33N5O3
chebi:131705				2'-deoxynucleoside 3'-monophosphate(2-)		a 2'-deoxyribonucleoside 3'-phosphate	195.087	[C@H]1(O[C@H](CO)[C@H](C1)OP(=O)([O-])[O-])*	C5H8O6PR				metacyc	Deoxy-Ribonucleoside-3P;	;formula	C5H8O6PR
chebi:124559				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		InChI=1S/C25H32F3N3O5S/c1-16-12-31(17(2)15-32)24(33)20-6-5-7-21(29-37(4,34)35)23(20)36-22(16)14-30(3)13-18-8-10-19(11-9-18)25(26,27)28/h5-11,16-17,22,29,32H,12-15H2,1-4H3/t16-,17-,22+/m1/s1	C25H32F3N3O5S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	543.601	GHSBNWVRWBOOLF-YVHKJVDXSA-N		chebi:35358		lincs	LSM-36001;	;formula	C25H32F3N3O5S
chebi:62663				hydroxy-alkenylglucosinolate		hydroxyalkenylglucosinolates	hydroxyalkenylglucosinolate	hydroxy-alkenylglucosinolates		chebi:24279		
chebi:104557				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		C28H37N3O6	InChI=1S/C28H37N3O6/c1-6-11-31-14-18(2)26(34-5)15-30(4)28(33)22-13-21(8-10-23(22)35-16-19(31)3)29-27(32)20-7-9-24-25(12-20)37-17-36-24/h7-10,12-13,18-19,26H,6,11,14-17H2,1-5H3,(H,29,32)/t18-,19-,26-/m1/s1	511.611	JXFZGCVLIHCCFN-LJKQEARRSA-N	CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)OCO4)OC[C@H]1C)C)OC)C		chebi:24995		lincs	LSM-15921;	;formula	C28H37N3O6
chebi:33729				tetritol		tetritol	tetritols		chebi:17522		
chebi:40304		chebi:61068		8-hydroxy-2'-deoxyguanosine		2'-deoxy-8-oxoguanosine	2'-deoxy-8-hydroxyguanosine	8-Hydroxydeoxyguanosine	HCAJQHYUCKICQH-VPENINKCSA-N	8-HYDROXY-2'-DEOXYGUANOSINE	8-Oxoguanosine	8-oxo-2'-dG	C10H13N5O5	7,8-Dihydro-2'-deoxy-8-oxoguanosine	8-OHdG	InChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5+/m0/s1	8-Oxo-2'-deoxyguanine	8-Oxo-7-hydrodeoxyguanosine	8-Oxo-dG	8-Oxo-7,8-dihydro-2'-deoxyguanosine	Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(O)nc2c(=O)[nH]1	283.24070		chebi:24458		wikipedia	8-Oxo-2'-deoxyguanosine;	;beilstein	5994628;	;pdbechem	8HG;	;formula	C10H13N5O5;	;cas	88847-89-6;	;drugbank	DB02502;	;pmid	9778313	20081197	11559029;	;reaxys	5994628	4882818
chebi:35720				enrofloxacin		SPFYMRJSYKOXGV-UHFFFAOYSA-N	1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid	InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)	C19H22FN3O3	C1=C(C(=CC2=C1N(C=C(C2=O)C(=O)O)C3CC3)F)N4CCN(CC4)CC	Baytril	359.395	Enrofloxacin		chebi:26512		wikipedia	Enrofloxacin;	;lincs	LSM-3709;	;kegg	D02473;	;hmdb	HMDB29861;	;formula	C19H22FN3O3;	;cas	93106-60-6;	;patent	KR20130080422	US4659603	RU2491922;	;pmid	8828132	24380725	19376344	15967281	26963935;	;reaxys	5307824
chebi:31890				nafamostat methanesulfonate		6-Amidino-2-naphthyl 4-guanidinobenzoate dimethanesulfonate	C19H19N5O2.2CH3O3S	Nafamostat mesilate	Futhan	Nafamostat mesylate (TN)		chebi:36054		kegg	D01670;	;formula	C19H19N5O2.2CH3O3S
chebi:58430				(S)-2-hydroxypropyl-CoM(1-)		QWNJCCLFGYAGRK-YFKPBYRVSA-M	C5H11O4S2	2-(S)-hydroxypropyl-coenzyme M	199.26800	2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonate	InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m0/s1	C[C@H](O)CSCCS([O-])(=O)=O		chebi:33554		formula	C5H11O4S2
chebi:98654				1-(2,5-difluorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C29H32F2N6O5/c1-17-14-37(28(39)24-13-32-9-10-33-24)18(2)16-42-25-12-20(6-7-21(25)27(38)36(3)15-26(17)41-4)34-29(40)35-23-11-19(30)5-8-22(23)31/h5-13,17-18,26H,14-16H2,1-4H3,(H2,34,35,40)/t17-,18-,26+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=NC=CN=C4	ZXQGUZCJBQNBQR-KABRZNFWSA-N	C29H32F2N6O5	582.599		chebi:24995		lincs	LSM-10033;	;formula	C29H32F2N6O5
chebi:77225				(7Z,10Z,13Z,16Z)-docosatetraenoate		adrenate	(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate	C22H35O2	all-cis-docosa-7,10,13,16-tetraenoate	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC([O-])=O	InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-,16-15-	TWSWSIQAPQLDBP-DOFZRALJSA-M	C22:4(omega-6)(1-)	(7Z,10Z,13Z,16Z)-docosatetraenoate	331.51260		chebi:76567	chebi:78069	chebi:57560		formula	C22H35O2
chebi:115750				3-chloro-N-[3-[[(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]carbamoyl]phenyl]benzamide		438.821	C21H15ClN4O5	InChI=1S/C21H15ClN4O5/c22-16-5-1-3-13(9-16)20(28)24-17-6-2-4-14(10-17)21(29)25-23-12-15-11-18(26(30)31)7-8-19(15)27/h1-12,23H,(H,24,28)(H,25,29)	IPLZBAKDTKRFAJ-UHFFFAOYSA-N	C1=CC(=CC(=C1)NC(=O)C2=CC(=CC=C2)Cl)C(=O)NNC=C3C=C(C=CC3=O)[N+](=O)[O-]		chebi:22702		lincs	LSM-27207;	;formula	C21H15ClN4O5
chebi:74688				orinapterin		ciliapterin	237.21530	C9H11N5O3	C[C@H](O)[C@@H](O)c1cnc2[nH]c(N)nc(=O)c2n1	LHQIJBMDNUYRAM-BBIVZNJYSA-N	InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6+/m0/s1	6-(L-threo-1,2-dihydroxypropyl)-pterin	2-amino-6-[(1S,2S)-1,2-dihydroxypropyl]pteridin-4(1H)-one				hmdb	HMDB00817;	;formula	C9H11N5O3;	;cas	13039-82-2;	;patent	US2006127506;	;metacyc	CPD-15311;	;pmid	1329838	1782220
chebi:86649				Guanidineacetic acid		117.053826464	2-(diaminomethylideneamino)ethanoic acid	2-(diaminomethylideneamino)acetic acid	OC(=O)CN=C(N)N	BPMFZUMJYQTVII-UHFFFAOYSA-N	InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)	C3H7N3O2	2-guanidinoacetic acid				formula	C3H7N3O2
chebi:32775				D-tyrosinium		C9H12NO3	D-tyrosinium	(1R)-1-carboxy-2-(4-hydroxyphenyl)ethanaminium	OUYCCCASQSFEME-MRVPVSSYSA-O	182.19652	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/t8-/m1/s1	[NH3+][C@H](Cc1ccc(O)cc1)C(O)=O	D-tyrosine cation		chebi:32786		gmelin	364976;	;formula	C9H12NO3
chebi:116261				6-(1-azepanylsulfonyl)-1-ethyl-N-(2-furanylmethyl)-4-oxo-3-quinolinecarboxamide		457.545	C23H27N3O5S	CCN1C=C(C(=O)C2=C1C=CC(=C2)S(=O)(=O)N3CCCCCC3)C(=O)NCC4=CC=CO4	InChI=1S/C23H27N3O5S/c1-2-25-16-20(23(28)24-15-17-8-7-13-31-17)22(27)19-14-18(9-10-21(19)25)32(29,30)26-11-5-3-4-6-12-26/h7-10,13-14,16H,2-6,11-12,15H2,1H3,(H,24,28)	JIGPFXZXYSFAGH-UHFFFAOYSA-N				lincs	LSM-27716;	;formula	C23H27N3O5S
chebi:107689				2-(3,4-dimethoxyphenyl)-4-quinolinecarboxylic acid (2-oxo-3-oxolanyl) ester		393.390	OKPMCWIIYRPBPE-UHFFFAOYSA-N	C22H19NO6	COC1=C(C=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)OC4CCOC4=O)OC	InChI=1S/C22H19NO6/c1-26-18-8-7-13(11-20(18)27-2)17-12-15(14-5-3-4-6-16(14)23-17)21(24)29-19-9-10-28-22(19)25/h3-8,11-12,19H,9-10H2,1-2H3				lincs	LSM-19068;	;formula	C22H19NO6
chebi:80387				3-Hydroxyoctadecanoyl-[acp]		CCCCCCCCCCCCCCCC(O)CC(=O)S[*]	C18H35O2S	3-Hydroxystearoyl-[acp]	315.53400				kegg	C16220;	;formula	C18H35O2S
chebi:85895				4-amino-5-formamidomethyl-2-methylpyrimidine		2-methyl-4-amino-5-formylaminomethylpyrimidine	InChI=1S/C7H10N4O/c1-5-10-3-6(2-9-4-12)7(8)11-5/h3-4H,2H2,1H3,(H,9,12)(H2,8,10,11)	FAMP	166.18050	2-Methyl-4-amino-5-(formylaminomethyl)pyrimidine	N-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]methanamide	Cc1ncc(CNC=O)c(N)n1	N-formyl-4-amino-5-aminomethyl-2-methylpyrimidine	PVWNFAGYFUUDRC-UHFFFAOYSA-N	N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamide	C7H10N4O		chebi:24079		pdbechem	NFM;	;kegg	C19872;	;pmid	17618314	20873853;	;formula	C7H10N4O;	;reaxys	9948
chebi:129442				4-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		C26H33N3O4S	483.625	DPPRDHUULHYEIR-MPCDZSKCSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO	InChI=1S/C26H33N3O4S/c1-18-14-29(19(2)17-30)34(31,32)26-11-10-23(22-8-6-20(13-27)7-9-22)12-24(26)33-25(18)16-28(3)15-21-4-5-21/h6-12,18-19,21,25,30H,4-5,14-17H2,1-3H3/t18-,19-,25-/m1/s1		chebi:18379		lincs	LSM-40993;	;formula	C26H33N3O4S
chebi:66622				neurolenin C		380.43210	PBRMNFXOHFGVPZ-HVACLVPVSA-N	[H][C@@]12C[C@@H](C)\\C=C/C(=O)[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](O)[C@@]1([H])C(=C)C(=O)O2	(3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,6,7,10,11,11a-decahydrocyclodeca[b]furan-5-yl 3-methylbutanoate	C20H28O7	InChI=1S/C20H28O7/c1-10(2)8-15(22)27-18-17(23)16-12(4)19(24)26-13(16)9-11(3)6-7-14(21)20(18,5)25/h6-7,10-11,13,16-18,23,25H,4,8-9H2,1-3,5H3/b7-6-/t11-,13+,16-,17-,18+,20+/m0/s1		chebi:73011	chebi:35748	chebi:51689		reaxys	7314386;	;formula	C20H28O7;	;pmid	10479310	12116880
chebi:5479				Glycoperine		391.373	Glycoperine	COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc2c(OC)c3ccoc3nc12	InChI=1S/C19H21NO8/c1-8-13(21)14(22)15(23)19(27-8)28-11-5-4-9-12(17(11)25-3)20-18-10(6-7-26-18)16(9)24-2/h4-8,13-15,19,21-23H,1-3H3/t8-,13-,14+,15+,19-/m0/s1	C19H21NO8	KJOKSAQCWDHTOL-QTOAMZBASA-N				cas	55740-45-9;	;kegg	C10686;	;knapsack	C00002166;	;formula	C19H21NO8
chebi:116931				nipecotic acid		C6H11NO2	3-piperidinecarboxylic acid	XJLSEXAGTJCILF-UHFFFAOYSA-N	hexahydronicotinic acid	OC(=O)C1CCCNC1	129.15700	piperidine-3-carboxylic acid	InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)	Piperidine-3-carboxylic acid		chebi:33706	chebi:26148		beilstein	81096;	;lincs	LSM-6517;	;formula	C6H11NO2;	;gmelin	1782986;	;cas	498-95-3;	;patent	US3159639
chebi:42208				(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one		InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1	[H]c1c([H])c([H])c(c([H])c1[H])C([H])([H])N1C([H])([H])C([H])([H])C([H])(C([H])([H])C1([H])[H])C([H])([H])[C@@]1([H])C(=O)c2c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c2C1([H])[H]	(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one	ADEBPBSSDYVVLD-HXUWFJFHSA-N	379.49200	1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE	C24H29NO3		chebi:24789		pdbechem	E20;	;formula	C24H29NO3
chebi:42725				3-methyl-3H-imidazo[4,5-f]quinolin-2-amine		InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)	3-methyl-3H-imidazo[4,5-f]quinolin-2-amine	ARZWATDYIYAUTA-UHFFFAOYSA-N	Cn1c(N)nc2c1ccc1ncccc21	198.22390	C11H10N4	IQ				pdbechem	GIQ;	;kegg	C19180;	;hmdb	HMDB29706;	;formula	C11H10N4;	;cas	76180-96-6;	;reaxys	5014055;	;pmid	24135607
chebi:96716				N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		InChI=1S/C26H34N2O8S2/c1-19-16-28(20(2)18-29)38(32,33)26-13-8-21(7-6-14-34-4)15-24(26)36-25(19)17-27(3)37(30,31)23-11-9-22(35-5)10-12-23/h8-13,15,19-20,25,29H,14,16-18H2,1-5H3/t19-,20+,25-/m0/s1	NHORSMPXTAJMFN-DFIYOIEZSA-N	C26H34N2O8S2	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO	566.690		chebi:35358		lincs	LSM-8095;	;formula	C26H34N2O8S2
chebi:119497				N-[[(4S,5R)-8-(2-cyclopentylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide		InChI=1S/C30H38N2O5S/c1-22-19-32(23(2)21-33)38(35,36)29-16-15-26(14-13-24-9-7-8-10-24)17-27(29)37-28(22)20-31(3)30(34)18-25-11-5-4-6-12-25/h4-6,11-12,15-17,22-24,28,33H,7-10,18-21H2,1-3H3/t22-,23+,28-/m0/s1	OOYLJRYZMKTJGR-JWZKTCGFSA-N	538.700	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@H](C)CO	C30H38N2O5S		chebi:22160		lincs	LSM-30944;	;formula	C30H38N2O5S
chebi:129857				2-cyclopropyl-1-[(2S,3R)-2-(hydroxymethyl)-1-[oxo(2-pyrazinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		C22H24N4O3	392.452	C1CC1CC(=O)N2CC3(C2)[C@@H]([C@H](N3C(=O)C4=NC=CN=C4)CO)C5=CC=CC=C5	InChI=1S/C22H24N4O3/c27-12-18-20(16-4-2-1-3-5-16)22(13-25(14-22)19(28)10-15-6-7-15)26(18)21(29)17-11-23-8-9-24-17/h1-5,8-9,11,15,18,20,27H,6-7,10,12-14H2/t18-,20-/m1/s1	XBOTZEFHLHFOPH-UYAOXDASSA-N				lincs	LSM-41408;	;formula	C22H24N4O3
chebi:99377				N-[2-[(2S,5R,6S)-5-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide		OAEJMSHQDKFBTQ-QMTMVMCOSA-N	C1C[C@H]([C@H](O[C@@H]1CCNC(=O)C2=NC=CN=C2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	InChI=1S/C21H24N4O6/c26-11-19-15(25-20(27)13-1-4-17-18(9-13)30-12-29-17)3-2-14(31-19)5-6-24-21(28)16-10-22-7-8-23-16/h1,4,7-10,14-15,19,26H,2-3,5-6,11-12H2,(H,24,28)(H,25,27)/t14-,15+,19+/m0/s1	428.439	C21H24N4O6				lincs	LSM-10756;	;formula	C21H24N4O6
chebi:124385				4,4,4-trifluoro-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		InChI=1S/C31H35F3N4O5/c1-19-16-38(20(2)18-39)29(41)24-15-22(35-28(40)13-14-31(32,33)34)11-12-26(24)43-27(19)17-37(3)30(42)36-25-10-6-8-21-7-4-5-9-23(21)25/h4-12,15,19-20,27,39H,13-14,16-18H2,1-3H3,(H,35,40)(H,36,42)/t19-,20+,27+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO	DGKJENNUCKEZTA-ASHZAFPQSA-N	600.630	C31H35F3N4O5				lincs	LSM-35827;	;formula	C31H35F3N4O5
chebi:73922				Gly-Val		GV	C7H14N2O3	174.19770	STKYPAFSDFAEPH-LURJTMIESA-N	glycylvaline	InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1	Gly-L-Val	CC(C)[C@H](NC(=O)CN)C(O)=O	Glycyl-Valine		chebi:46761		cas	1963-21-9;	;hmdb	HMDB28854;	;pmid	22006203;	;formula	C7H14N2O3;	;reaxys	1725593
chebi:44939				p-nitrobenzyl glutaryl glycinic acid		323.30130	2-[[5-[(4-nitrophenyl)methylamino]-5-oxopentanoyl]amino]ethanoic acid	OC(=O)CNC(=O)CCCC(=O)NCc1ccc(cc1)[N+]([O-])=O	UCFVFUIGNWHAJJ-UHFFFAOYSA-N	InChI=1S/C14H17N3O6/c18-12(2-1-3-13(19)16-9-14(20)21)15-8-10-4-6-11(7-5-10)17(22)23/h4-7H,1-3,8-9H2,(H,15,18)(H,16,19)(H,20,21)	C14H17N3O6	N-{5-[(4-nitrobenzyl)amino]-5-oxopentanoyl}glycine				drugbank	DB08410;	;pdbechem	PNC;	;pmid	9223277;	;formula	C14H17N3O6;	;pdb	1YEF
chebi:105776				[4-(4-hydroxyphenyl)-1-piperazinyl]-[2-methoxy-4-(methylthio)phenyl]methanone		PNBZQZXPNHSYHK-UHFFFAOYSA-N	C19H22N2O3S	InChI=1S/C19H22N2O3S/c1-24-18-13-16(25-2)7-8-17(18)19(23)21-11-9-20(10-12-21)14-3-5-15(22)6-4-14/h3-8,13,22H,9-12H2,1-2H3	COC1=C(C=CC(=C1)SC)C(=O)N2CCN(CC2)C3=CC=C(C=C3)O	358.456				lincs	LSM-17138;	;formula	C19H22N2O3S
chebi:82538				Sunset Yellow FCF		C.I. Food Yellow 3	InChI=1S/C16H12N2O7S2.2Na/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-17+;;	[Na+].[Na+].Oc1ccc2cc(ccc2c1\\N=N\\c1ccc(cc1)S([O-])(=O)=O)S([O-])(=O)=O	452.36900	OIQPTROHQCGFEF-QIKYXUGXSA-L	C16H10N2Na2O7S2				cas	2783-94-0;	;kegg	C19531;	;formula	C16H10N2Na2O7S2
chebi:72730				flavanone glycoside		flavanone glycosides		chebi:28863		formula	
chebi:31036				4-[2-(allyloxy)vinyl]-1,2-dimethoxybenzene		LLOQMOYWWWKULV-VQHVLOKHSA-N	1,2-dimethoxy-4-[2-(prop-2-en-1-yloxy)ethenyl]benzene	1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene	C13H16O3	InChI=1S/C13H16O3/c1-4-8-16-9-7-11-5-6-12(14-2)13(10-11)15-3/h4-7,9-10H,1,8H2,2-3H3/b9-7+	COc1ccc(\\C=C\\OCC=C)cc1OC	220.26434		chebi:51681		kegg	C12263;	;formula	C13H16O3
chebi:101057				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		InChI=1S/C21H30N4O4/c26-15-19-18(24-21(28)16-5-4-8-22-14-16)7-6-17(29-19)13-20(27)23-9-12-25-10-2-1-3-11-25/h4-8,14,17-19,26H,1-3,9-13,15H2,(H,23,27)(H,24,28)/t17-,18-,19+/m1/s1	C21H30N4O4	402.488	VGDFEWNPUKUXSQ-QRVBRYPASA-N	C1CCN(CC1)CCNC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3		chebi:25529		lincs	LSM-12430;	;formula	C21H30N4O4
chebi:74804				2-hydroxy-4-quinolone-3-carboxylic acid		C10H7NO4	JEBJIWLJHQOTIA-UHFFFAOYSA-N	OC(=O)c1c(O)[nH]c2ccccc2c1=O	2-hydroxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid	2-hydroxy-4(1H)-quinolone-3-carboxylic acid	InChI=1S/C10H7NO4/c12-8-5-3-1-2-4-6(5)11-9(13)7(8)10(14)15/h1-4H,(H,14,15)(H2,11,12,13)	205.16690		chebi:26512		formula	C10H7NO4
chebi:92171				2-[2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide		CCCCCCN(CCCCCC)C(=O)CC1=C(NC2=CC=CC=C21)C3=CC=C(C=C3)F	436.606	InChI=1S/C28H37FN2O/c1-3-5-7-11-19-31(20-12-8-6-4-2)27(32)21-25-24-13-9-10-14-26(24)30-28(25)22-15-17-23(29)18-16-22/h9-10,13-18,30H,3-8,11-12,19-21H2,1-2H3	C28H37FN2O	VUWXAQFLTSBUDB-UHFFFAOYSA-N				lincs	LSM-2201;	;formula	C28H37FN2O
chebi:44567				(3R,4S,5S,6R)-2,7-dibenzyl-3,6-bisphenoxymethyl-1,2,7-thiadiazepane-4,5-diol 1,1-dioxide		(3R,4S,5S,6R)-2,7-dibenzyl-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol 1,1-dioxide	2,7-DIBENZYL-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-[1,2,7]THIADIAZEPANE-4,5-DIOL	574.68824	C32H34N2O6S		chebi:46950		pdbechem	NMB;	;formula	C32H34N2O6S
chebi:69857				Cosmosporaside C, (rel)-		UOOFXJVJPNMEGM-YUIMFRBKSA-N	rel-3-O-[(2E,4S,6S,7R)-4-Acetoxy-7-hydroxy-6-(beta-D-mannopyranosyloxy)-3,7,11-trimethyl-2,10-dodecadien-1-yl]-1-O-(3-methyl-2-buten-1-yl)-D-mannitol	InChI=1S/C34H60O15/c1-19(2)9-8-12-34(7,44)27(49-33-31(43)30(42)29(41)26(17-36)48-33)15-25(47-22(6)37)21(5)11-14-46-32(28(40)23(38)16-35)24(39)18-45-13-10-20(3)4/h9-11,23-33,35-36,38-44H,8,12-18H2,1-7H3/b21-11+/t23-,24-,25+,26-,27+,28-,29-,30+,31+,32-,33+,34-/m1/s1	C34H60O15	708.83120	CC(=O)O[C@@H](C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@](C)(O)CCC=C(C)C)C(\\C)=C\\CO[C@H]([C@H](O)COCC=C(C)C)[C@H](O)[C@H](O)CO				pmid	21682264;	;formula	C34H60O15
chebi:45853				[(2S)-2-methyl-1-hydroxybutyl]thiamine diphosphate		C2-1-HYDROXY-2-METHYL-BUTYL-THIAMIN DIPHOSPHATE	(2S)-1-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium-2-yl]-1-hydroxy-2-methylbutan-1-ide	InChI=1S/C17H28N4O8P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(32-17)6-7-28-31(26,27)29-30(23,24)25/h8,10,22H,5-7,9H2,1-4H3,(H,26,27)(H2,18,19,20)(H2,23,24,25)/t10-/m0/s1	[H]O[C-](c1sc(c([n+]1C([H])([H])c1c([H])nc(nc1N([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])O[P@@](=O)(O[H])OP(=O)(O[H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]	MZVVOGXJVCPANP-JTQLQIEISA-N	510.43990		chebi:29141		pdbechem	THY
chebi:129447				(8S,9R,10S)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		COC1=CC=C(C=C1)NC(=O)N2CCCCN3[C@H](C2)[C@H]([C@H]3CO)C4=CC=C(C=C4)C5=CC=CC=C5F	RFUZVCVZMIURGH-JCYYIGJDSA-N	C29H32FN3O3	489.582	InChI=1S/C29H32FN3O3/c1-36-23-14-12-22(13-15-23)31-29(35)32-16-4-5-17-33-26(18-32)28(27(33)19-34)21-10-8-20(9-11-21)24-6-2-3-7-25(24)30/h2-3,6-15,26-28,34H,4-5,16-19H2,1H3,(H,31,35)/t26-,27-,28-/m1/s1				lincs	LSM-40998;	;formula	C29H32FN3O3
chebi:40008				3-(5-\{[4-(aminomethyl)piperidin-1-yl]methyl\}-1H-indol-2-yl)-1H-indazole-6-carbonitrile		3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)-1H-indazole-6-carbonitrile	384.47710	C23H24N6	3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE		chebi:18379		pdbechem	422;	;formula	C23H24N6
chebi:124245				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C31H44N4O6/c1-22-18-35(23(2)21-36)31(38)27-17-25(32-30(37)11-12-34-13-15-40-16-14-34)7-10-28(27)41-29(22)20-33(3)19-24-5-8-26(39-4)9-6-24/h5-10,17,22-23,29,36H,11-16,18-21H2,1-4H3,(H,32,37)/t22-,23+,29-/m1/s1	C31H44N4O6	568.705	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO	WZMFZVAQVUXYGZ-RLPNJSHFSA-N				lincs	LSM-35687;	;formula	C31H44N4O6
chebi:91471				LSM-1231		C26H21N3O4	InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1	439.464	C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(CO)O	UIARLYUEJFELEN-LROUJFHJSA-N				lincs	LSM-1231;	;formula	C26H21N3O4
chebi:77131				sinapic acid		PCMORTLOPMLEFB-UHFFFAOYSA-N	C11H12O5	InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)	3,5-dimethoxy-4-hydroxycinnamic acid	COc1cc(C=CC(O)=O)cc(OC)c1O	224.21000	3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid		chebi:24688	chebi:51681		cas	530-59-6;	;drugbank	DB08587;	;kegg	C00482;	;wikipedia	Sinapinic_acid;	;formula	C11H12O5
chebi:123242				3,4,5-trimethoxy-N-[(8-methyl-2-imidazo[1,2-a]pyridinyl)methyl]benzamide		InChI=1S/C19H21N3O4/c1-12-6-5-7-22-11-14(21-18(12)22)10-20-19(23)13-8-15(24-2)17(26-4)16(9-13)25-3/h5-9,11H,10H2,1-4H3,(H,20,23)	355.388	C19H21N3O4	CC1=CC=CN2C1=NC(=C2)CNC(=O)C3=CC(=C(C(=C3)OC)OC)OC	TYOWZJQWJYOTRT-UHFFFAOYSA-N				lincs	LSM-34684;	;formula	C19H21N3O4
chebi:72066				phosphatidylserine 36:2(1-)		PS(36:2)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS 36:2	787.0352	C42H77NO10P	phosphatidylserine(36:2)		chebi:57262		formula	C42H77NO10P
chebi:84746				beta-D-glucosyl-N-[(15Z)-tetracosenoyl]sphingosine		C24:1 GlcCer	C48H91NO8	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC	810.23800	N-(15Z-tetracosenoyl)-1-beta-glucosyl-sphing-4-enine	WBOZIXHPUPAOIA-JZZPSRGZSA-N	InChI=1S/C48H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,41-43,45-48,50-51,53-55H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)/b18-17-,37-35+/t41-,42+,43+,45+,46-,47+,48+/m0/s1	(15Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide	GlcCer(d18:1/24:1(15Z))		chebi:22801		formula	C48H91NO8;	;lipid_maps_instance	LMSP0501AA08
chebi:16973		chebi:713	chebi:11314	chebi:39642	chebi:19123	chebi:86536		11-deoxycorticosterone		Reichstein's substance Q	4-pregnen-21-ol-3,20-dione	Deoxycorticosterone	DOC	21-hydroxyprogesterone	21-hydroxypregn-4-ene-3,20-dione	ZESRJSPZRDMNHY-YFWFAHHUSA-N	C21H30O3	Kendall's desoxy compound B	Cortexone	21-Hydroxy-4-pregnene-3,20-dione	DESOXYCORTICOSTERONE	InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1	Desoxycortone	desoxycortone	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)CO	11-Deoxycorticosterone	330.46110		chebi:36885	chebi:47909		wikipedia	Desoxycorticosterone;	;beilstein	2062123;	;pdbechem	1CA;	;kegg	D07792	C03205;	;formula	C21H30O3;	;lipid_maps_instance	LMST02030087;	;cas	64-85-7;	;metacyc	11-DEOXYCORTICOSTERONE;	;reaxys	2062123;	;pmid	22770225
chebi:101381				aloxistatin		aloxistatina	SRVFFFJZQVENJC-IHRRRGAJSA-N	Ethyl (+)-(2S,3S)-2,3-epoxy-N-((S)-1-(isopentylcarbamoyl)-3-methylbutyl)succinamate	InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13-,14-/m0/s1	O1[C@@H]([C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C)C(=O)OCC	ethyl (2S,3S)-3-({(2S)-4-methyl-1-[(3-methylbutyl)amino]-1-oxopentan-2-yl}carbamoyl)oxirane-2-carboxylate	aloxistatinum	E-64d	Loxistatin	342.431	E 64d	aloxistatine	E64d	aloxistatin	C17H30N2O5		chebi:32955	chebi:23990	chebi:29347		cas	88321-09-9;	;beilstein	5354546;	;reaxys	5354546;	;formula	C17H30N2O5;	;pmid	26388830
chebi:36569				triiodomercurate(1-)		triiodomercurate(II)	LAONQGCOACPRKC-UHFFFAOYSA-K	triiodidomercurate(1-)	triiodidomercurate(II)	mercuric triiodide	HgI3	[HgI3](-)	581.30341	triiodomercurate(1-)	InChI=1S/Hg.3HI/h;3*1H/q+2;;;/p-3	I[Hg-](I)I				cas	19964-11-5;	;gmelin	164374;	;formula	HgI3;	;molbase	10	1633
chebi:126516				(2-fluorophenyl)-[(1R)-1-(hydroxymethyl)-7-methoxy-2,9-dimethyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		C26H30FN3O3	APFPSBMNLBSISN-QFIPXVFZSA-N	CN1CC2(CCN(CC2)C(=O)C3=CC=CC=C3F)C4=C([C@@H]1CO)N(C5=C4C=CC(=C5)OC)C	451.534	InChI=1S/C26H30FN3O3/c1-28-16-26(10-12-30(13-11-26)25(32)18-6-4-5-7-20(18)27)23-19-9-8-17(33-3)14-21(19)29(2)24(23)22(28)15-31/h4-9,14,22,31H,10-13,15-16H2,1-3H3/t22-/m0/s1				lincs	LSM-38080;	;formula	C26H30FN3O3
chebi:86915				p-Gluco cinnamyl alcohol		InChI=1S/C15H20O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h1-6,11-20H,7-8H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1	CRVXJSNSTGEXDX-HHMSBIESSA-N	C15H20O7	312.12090298	C(=C/C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)\\CO				formula	C15H20O7
chebi:111431				3-(4-fluorophenyl)-N-[[4-[(3-methoxy-2-pyrazinyl)sulfamoyl]anilino]-sulfanylidenemethyl]-2-propenamide		C21H18FN5O4S2	JBFQKYANYGPRJY-UHFFFAOYSA-N	COC1=NC=CN=C1NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)C=CC3=CC=C(C=C3)F	487.530	InChI=1S/C21H18FN5O4S2/c1-31-20-19(23-12-13-24-20)27-33(29,30)17-9-7-16(8-10-17)25-21(32)26-18(28)11-4-14-2-5-15(22)6-3-14/h2-13H,1H3,(H,23,27)(H2,25,26,28,32)				lincs	LSM-22887;	;formula	C21H18FN5O4S2
chebi:47657				roflumilast		Daliresp	MNDBXUUTURYVHR-UHFFFAOYSA-N	3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide	roflumilastum	InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)	FC(F)Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl	C17H14Cl2F2N2O3	roflumilast	403.20700		chebi:35618	chebi:22702		wikipedia	Roflumilast;	;pdbechem	ROF;	;kegg	D05744;	;formula	C17H14Cl2F2N2O3;	;cas	162401-32-3;	;patent	WO2008090355	US2008221111	US2008181876	WO2008017827;	;pmid	22790061	22791991	21913898	22364166	21778965	22452977	22041526	22258322	22605906	22955248	21965226	22952743	22723325	22500119	22385203	22284994	22433610	22997924	22421519	22833385	22425388	22306235;	;reaxys	9802592
chebi:104136				LSM-15495		C27H26N2O3	InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m0/s1	HQVHOQAKMCMIIM-FQEVSTJZSA-N	CC1=C(C2=C3N1[C@H](COC3=CC=C2)CN4CCOCC4)C(=O)C5=CC=CC6=CC=CC=C65	426.508		chebi:46921		lincs	LSM-15495;	;formula	C27H26N2O3
chebi:128807				N-[(3S,9S,10S)-9-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		ZXBXKIUDJVVQDV-QZCKSCMDSA-N	680.832	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC5=C(C=C4)OCO5	C37H52N4O8	InChI=1S/C37H52N4O8/c1-24-20-41(25(2)22-42)36(44)30-18-28(38-35(43)27-11-6-5-7-12-27)13-15-31(30)49-26(3)10-8-9-17-46-34(24)21-40(4)37(45)39-29-14-16-32-33(19-29)48-23-47-32/h13-16,18-19,24-27,34,42H,5-12,17,20-23H2,1-4H3,(H,38,43)(H,39,45)/t24-,25+,26-,34+/m0/s1		chebi:24995		lincs	LSM-40359;	;formula	C37H52N4O8
chebi:85381				sodium 8-methoxypyrene-1,3,6-trisulfonate		C17H9Na3O10S3	GUGNSJAORJLKGP-UHFFFAOYSA-K	InChI=1S/C17H12O10S3.3Na/c1-27-12-6-13(28(18,19)20)9-4-5-11-15(30(24,25)26)7-14(29(21,22)23)10-3-2-8(12)16(9)17(10)11;;;/h2-7H,1H3,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3	8-methoxypyrene-1,3,6-trisulfonic acid trisodium salt	538.41200	[Na+].[Na+].[Na+].CO[c:8]1[cH:7][c:6](c2[cH:5][cH:4]c3[c:3]([cH:2][c:1](c4[cH:10][cH:9]c1c2c34)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O				cas	82962-86-5;	;reaxys	6469451;	;formula	C17H9Na3O10S3
chebi:133368				resolvin E2(1-)		333.443	InChI=1S/C20H30O4/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(22)16-13-17-20(23)24/h3-4,7-12,14-15,18-19,21-22H,2,5-6,13,16-17H2,1H3,(H,23,24)/p-1/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1	[C@@H](CCCC([O-])=O)(O)/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@@H](CC)O	(5S,18R)-dihydroxy-(6E,8Z,11Z,14Z,16E)-eicosapentaenoate(1-)	C20H29O4	KPRHYAOSTOHNQA-NNQKPOSRSA-M	resolvin E2				formula	C20H29O4
chebi:91855				4-[1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl]phenol		CC(COC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O	301.381	C18H23NO3	BMUKKTUHUDJSNZ-UHFFFAOYSA-N	InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3				lincs	LSM-1778;	;formula	C18H23NO3
chebi:107672				4-[oxo-(4-oxo-5H-thieno[3,2-c]quinolin-2-yl)methyl]-1-piperazinecarboxylic acid ethyl ester		CCOC(=O)N1CCN(CC1)C(=O)C2=CC3=C(S2)C4=CC=CC=C4NC3=O	C19H19N3O4S	InChI=1S/C19H19N3O4S/c1-2-26-19(25)22-9-7-21(8-10-22)18(24)15-11-13-16(27-15)12-5-3-4-6-14(12)20-17(13)23/h3-6,11H,2,7-10H2,1H3,(H,20,23)	MGPLWXMMDWAEOO-UHFFFAOYSA-N	385.439				lincs	LSM-19051;	;formula	C19H19N3O4S
chebi:92916				N'-acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide		KNURFLJTOUGOOQ-UHFFFAOYSA-N	C16H14ClN3O3	CC(=O)NNC(=O)N1CC2=CC=CC=C2OC3=C1C=C(C=C3)Cl	InChI=1S/C16H14ClN3O3/c1-10(21)18-19-16(22)20-9-11-4-2-3-5-14(11)23-15-7-6-12(17)8-13(15)20/h2-8H,9H2,1H3,(H,18,21)(H,19,22)	331.754		chebi:35618		lincs	LSM-3162;	;formula	C16H14ClN3O3
chebi:74396				(9Z,11E)-octadecadienoyl-CoA		(9Z,11E)-octadecadienoyl-coenzyme A	AHZCZESKRQDJSS-CQBJTUNBSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,11E)-octadeca-9,11-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	C39H66N7O17P3S	CCCCCC\\C=C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1029.96400	InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-12,26-28,32-34,38,49-50H,4-8,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9+,12-11-/t28-,32-,33-,34+,38-/m1/s1		chebi:33184	chebi:51006		pmid	10872837;	;formula	C39H66N7O17P3S
chebi:128686				(1S)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(4-methylphenyl)sulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		ONXWMFUGDMTSFO-RUZDIDTESA-N	InChI=1S/C29H29FN4O5S/c1-18-3-10-22(11-4-18)40(37,38)33-15-29(16-33)17-34(28(36)31-20-7-5-19(30)6-8-20)25(14-35)27-26(29)23-12-9-21(39-2)13-24(23)32-27/h3-13,25,32,35H,14-17H2,1-2H3,(H,31,36)/t25-/m1/s1	564.630	CC1=CC=C(C=C1)S(=O)(=O)N2CC3(C2)CN([C@@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)C(=O)NC6=CC=C(C=C6)F	C29H29FN4O5S				lincs	LSM-40240;	;formula	C29H29FN4O5S
chebi:92231				2-[[4-[(1-methyl-2-oxo-4-quinolinyl)oxy]-1-oxobutyl]amino]benzoic acid methyl ester		InChI=1S/C22H22N2O5/c1-24-18-11-6-4-9-16(18)19(14-21(24)26)29-13-7-12-20(25)23-17-10-5-3-8-15(17)22(27)28-2/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,23,25)	394.421	C22H22N2O5	KQEADXFHFJZFID-UHFFFAOYSA-N	CN1C2=CC=CC=C2C(=CC1=O)OCCCC(=O)NC3=CC=CC=C3C(=O)OC		chebi:48470		lincs	LSM-2278;	;formula	C22H22N2O5
chebi:19228				2'-O-methylcytidine		O(2')-Methylcytidine	2'-O-methylcytidine	O(2')-methylcytidine	RFCQJGFZUQFYRF-ZOQUXTDFSA-N	InChI=1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,9-/m1/s1	257.24332	CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O	C10H15N3O5		chebi:25294		cas	2140-72-9;	;beilstein	619844;	;formula	C10H15N3O5
chebi:121251				5-hydroxy-2-methyl-4-[1-piperidinyl(3-pyridinyl)methyl]-3-benzo[g]benzofurancarboxylic acid ethyl ester		C27H28N2O4	CCOC(=O)C1=C(OC2=C1C(=C(C3=CC=CC=C32)O)C(C4=CN=CC=C4)N5CCCCC5)C	IAQKXFGPYLIQMT-UHFFFAOYSA-N	444.523	InChI=1S/C27H28N2O4/c1-3-32-27(31)21-17(2)33-26-20-12-6-5-11-19(20)25(30)23(22(21)26)24(18-10-9-13-28-16-18)29-14-7-4-8-15-29/h5-6,9-13,16,24,30H,3-4,7-8,14-15H2,1-2H3				lincs	LSM-32694;	;formula	C27H28N2O4
chebi:122397				N-[2-[(2R,5R,6R)-5-[[cyclohexyl(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-fluorobenzamide		UXWKWPDPCRHNPI-AQNXPRMDSA-N	406.492	C1CCC(CC1)C(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)C3=CC=C(C=C3)F	C22H31FN2O4	InChI=1S/C22H31FN2O4/c23-17-8-6-16(7-9-17)21(27)24-13-12-18-10-11-19(20(14-26)29-18)25-22(28)15-4-2-1-3-5-15/h6-9,15,18-20,26H,1-5,10-14H2,(H,24,27)(H,25,28)/t18-,19-,20+/m1/s1				lincs	LSM-33840;	;formula	C22H31FN2O4
chebi:97933				3-fluoro-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-3-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		InChI=1S/C30H35FN4O6S/c1-20-17-35(29(36)13-22-7-6-12-32-16-22)21(2)19-41-27-11-10-24(15-26(27)30(37)34(3)18-28(20)40-4)33-42(38,39)25-9-5-8-23(31)14-25/h5-12,14-16,20-21,28,33H,13,17-19H2,1-4H3/t20-,21-,28+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CN=CC=C4	C30H35FN4O6S	598.688	XXZJPGUPXRETOH-CJYOKPGZSA-N		chebi:24995		lincs	LSM-9312;	;formula	C30H35FN4O6S
chebi:95320				N'-[(3,5-dichloro-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-2-hydroxybenzohydrazide		C1=CC=C(C(=C1)C(=O)NNC=C2C=C(C=C(C2=O)Cl)Cl)O	325.147	C14H10Cl2N2O3	InChI=1S/C14H10Cl2N2O3/c15-9-5-8(13(20)11(16)6-9)7-17-18-14(21)10-3-1-2-4-12(10)19/h1-7,17,19H,(H,18,21)	QBDBVRNIUWMWQE-UHFFFAOYSA-N		chebi:53443		lincs	LSM-6676;	;formula	C14H10Cl2N2O3
chebi:27945		chebi:24890	chebi:6012		isoflavanone		InChI=1S/C15H12O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-9,13H,10H2	2,3-dihydro-3-phenyl-4H-1-benzopyran-4-one	Isoflavanone	C15H12O2	3-phenyl-2,3-dihydro-4H-chromen-4-one	O=C1C(COc2ccccc12)c1ccccc1	224.25460	RTRZOHKLISMNRD-UHFFFAOYSA-N	3-phenylchroman-4-one		chebi:38741		beilstein	1621056;	;cas	4737-27-3;	;kegg	C01927;	;formula	C15H12O2
chebi:87584				N(2)-acyl-L-glutaminate		N(2)-acyl-L-glutamine(1-)	N-acyl-L-glutamine	NC(=O)CC[C@H](NC([*])=O)C([O-])=O	C6H8N2O4R		chebi:59874		formula	C6H8N2O4R
chebi:106764				4,4,4-trifluoro-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	OMPYFAIFRLVIFJ-UBRKHCEVSA-N	InChI=1S/C33H46F3N3O5/c1-23-19-39(24(2)22-40)32(42)28-18-27(37-31(41)15-16-33(34,35)36)13-14-29(28)44-25(3)10-8-9-17-43-30(23)21-38(4)20-26-11-6-5-7-12-26/h5-7,11-14,18,23-25,30,40H,8-10,15-17,19-22H2,1-4H3,(H,37,41)/t23-,24+,25+,30-/m1/s1	621.732	C33H46F3N3O5		chebi:24995		lincs	LSM-18119;	;formula	C33H46F3N3O5
chebi:7988				Pepsinostreptin		InChI=1S/C33H61N5O9/c1-16(2)12-22(36-32(46)28(18(5)6)38-33(47)29(19(7)8)37-30(44)20(9)10)24(39)14-26(41)34-21(11)31(45)35-23(13-17(3)4)25(40)15-27(42)43/h16-25,28-29,39-40H,12-15H2,1-11H3,(H,34,41)(H,35,45)(H,36,46)(H,37,44)(H,38,47)(H,42,43)/t21-,22-,23-,24-,25-,28-,29-/m0/s1	QNPQJKICJQEMBY-DAOOESDTSA-N	CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O	N-Isobutyrylpepstatin	671.867	Pepsinostreptin	C33H61N5O9	Isobutyryl-Val-Val-Sta-Ala-Sta		chebi:16670		cas	51724-57-3;	;kegg	C11610;	;formula	C33H61N5O9
chebi:19904				3,5-dichloroaniline		162.01604	C6H5Cl2N	3,5-Dichloranilin	m-dichloroaniline	3,5-dichlorobenzenamine	3,5-dichloroaniline	InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2	Nc1cc(Cl)cc(Cl)c1	UQRLKWGPEVNVHT-UHFFFAOYSA-N		chebi:23696		cas	626-43-7;	;beilstein	636492;	;gmelin	363409;	;formula	C6H5Cl2N;	;um-bbd_compid	c0636
chebi:111413				7-(diethylamino)-4-hydroxy-1-benzopyran-2-one		XTPBPGPAPLKZGO-UHFFFAOYSA-N	233.264	CCN(CC)C1=CC2=C(C=C1)C(=CC(=O)O2)O	C13H15NO3	InChI=1S/C13H15NO3/c1-3-14(4-2)9-5-6-10-11(15)8-13(16)17-12(10)7-9/h5-8,15H,3-4H2,1-2H3				lincs	LSM-22869;	;formula	C13H15NO3
chebi:39420				pentacosanoic acid		InChI=1S/C25H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-24H2,1H3,(H,26,27)	MWMPEAHGUXCSMY-UHFFFAOYSA-N	C25H50O2	CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	pentacosanoic acid	382.66330		chebi:27283	chebi:39418		beilstein	1797903;	;cas	506-38-7;	;formula	C25H50O2;	;lipid_maps_instance	LMFA01010025
chebi:121915				2-[(4-methyl-2-oxo-1-benzopyran-7-yl)oxy]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide		C17H17N3O4S	SLYGXKIQTSSLCA-UHFFFAOYSA-N	CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)NC3=NN=C(S3)C(C)C	359.401	InChI=1S/C17H17N3O4S/c1-9(2)16-19-20-17(25-16)18-14(21)8-23-11-4-5-12-10(3)6-15(22)24-13(12)7-11/h4-7,9H,8H2,1-3H3,(H,18,20,21)				lincs	LSM-33358;	;formula	C17H17N3O4S
chebi:39106		chebi:29860	chebi:34940		pyrene		InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H	C16H10	Pyrene	benzo[def]phenanthrene	202.25060	pyrene	Pyren	beta-pyrene	c1cc2ccc3cccc4ccc(c1)c2c34	BBEAQIROQSPTKN-UHFFFAOYSA-N				wikipedia	Pyrene;	;beilstein	1307225;	;kegg	C14335;	;hmdb	HMDB42002;	;gmelin	84203;	;formula	202.25060	C16H10;	;cas	129-00-0;	;pmid	16349406	18428918	17517702	7561049	12946434	24406158	18709924;	;reaxys	1307225
chebi:69067				daibucarboline A		InChI=1S/C19H16N2O3/c1-24-18-10-15-14-9-13(23)6-7-16(14)21-19(15)17(20-18)8-11-2-4-12(22)5-3-11/h2-7,9-10,21-23H,8H2,1H3	1-(4-hydroxybenzyl)-3-methoxy-9H-pyrido[3,4-b]indol-6-ol	C19H16N2O3	COc1cc2c3cc(O)ccc3[nH]c2c(Cc2ccc(O)cc2)n1	JKRLKWREOILLPH-UHFFFAOYSA-N	320.34190				pmid	22148193;	;formula	C19H16N2O3
chebi:117541				N-[(1S,3S,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C26H28F2N2O5	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=C(C=CC(=C5)F)F	UWAUWNPQHFTMFN-PLDOSFOGSA-N	InChI=1S/C26H28F2N2O5/c27-16-3-5-21(28)15(8-16)12-29-24(32)11-18-10-20-19-9-17(30-25(33)7-14-1-2-14)4-6-22(19)35-26(20)23(13-31)34-18/h3-6,8-9,14,18,20,23,26,31H,1-2,7,10-13H2,(H,29,32)(H,30,33)/t18-,20+,23-,26-/m0/s1	486.509				lincs	LSM-28990;	;formula	C26H28F2N2O5
chebi:123648				4-(dimethylamino)-N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		DDFOXWCTSAMXEO-GNMOFYLKSA-N	C30H41F3N4O4	InChI=1S/C30H41F3N4O4/c1-20-16-37(21(2)19-38)29(40)25-15-24(34-28(39)7-6-14-35(3)4)12-13-26(25)41-27(20)18-36(5)17-22-8-10-23(11-9-22)30(31,32)33/h8-13,15,20-21,27,38H,6-7,14,16-19H2,1-5H3,(H,34,39)/t20-,21-,27+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	578.667				lincs	LSM-35090;	;formula	C30H41F3N4O4
chebi:83992				beta-D-glucosylsphingosine(1+)		HHJTWTPUPVQKNA-JIAPQYILSA-O	C24H48NO7	beta-D-glucosyl-(1<->1)-sphing-4-enine(1+)	beta-D-glucosyl-(1<->1)-sphingosine(1+)	462.63990	beta-D-glucosyl-(1<->1)-sphing-4-enine	InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21+,22-,23+,24+/m0/s1	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	beta-D-glucosylsphing-4-enine(1+)		chebi:62495		metacyc	CPD-13297;	;formula	C24H48NO7
chebi:67144				2-(morpholin-4-yl)ethanol		131.17290	hydroxyethylmorpholine	N-beta-hydroxyethylmorpholine	KKFDCBRMNNSAAW-UHFFFAOYSA-N	InChI=1S/C6H13NO2/c8-4-1-7-2-5-9-6-3-7/h8H,1-6H2	2-(4-morpholinyl)ethanol	4-(2-hydroxyethyl)morpholine	morpholine ethanol	N(2-hydroxyethyl)morpholine	C6H13NO2	4-morpholineethanol	OCCN1CCOCC1		chebi:15734		cas	622-40-2;	;reaxys	104375;	;formula	C6H13NO2
chebi:31973				phenoxymethylpenicillin benzathine		BBTOYUUSUQNIIY-ANPZCEIESA-N	C48H56N6O10S2	InChI=1S/2C16H18N2O5S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14-;/m11./s1	benzathine phenoxymethylpenicillin	N,N'-dibenzylethane-1,2-diaminium bis{2,2-dimethyl-6beta-(phenoxyacetamido)penam-3alpha-carboxylate}	[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O	benzathine penicillin V	dibenzylethylenediamine-penicillin V	(C16H18N2O5S)2.C16H20N2	941.12468	DBED-penicillin V	penicillin V benzathine	benzathine-penicillin V (1:2)				cas	5928-84-7;	;patent	US2820789;	;kegg	D02405;	;formula	C48H56N6O10S2	(C16H18N2O5S)2.C16H20N2
chebi:123110				2-[(1R,3S,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		InChI=1S/C21H22N2O6/c24-11-18-20-16(9-14(28-18)10-19(25)26)15-8-13(6-7-17(15)29-20)23-21(27)22-12-4-2-1-3-5-12/h1-8,14,16,18,20,24H,9-11H2,(H,25,26)(H2,22,23,27)/t14-,16-,18+,20+/m0/s1	VBPXJTQPFOPDPZ-LBLLVPRASA-N	C21H22N2O6	C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4)CO)CC(=O)O	398.410				lincs	LSM-34553;	;formula	C21H22N2O6
chebi:53630				poly(phenylene oxide) macromolecule		poly(oxyphenylene)	poly(phenylene glycol)s	poly(oxyphenylene)s	poly(phenylene glycol)	poly(oxy phenylene)s	poly(phenylene oxide)s	poly(oxy phenylene)	poly(phenylene oxide)		chebi:53536		formula	
chebi:107716				3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-methyl-2-indolecarboxylic acid		InChI=1S/C20H18N2O5/c1-22-15-5-3-2-4-13(15)14(19(22)20(24)25)11-18(23)21-12-6-7-16-17(10-12)27-9-8-26-16/h2-7,10H,8-9,11H2,1H3,(H,21,23)(H,24,25)	C20H18N2O5	366.368	RZIXCUMFPILECJ-UHFFFAOYSA-N	CN1C2=CC=CC=C2C(=C1C(=O)O)CC(=O)NC3=CC4=C(C=C3)OCCO4		chebi:46867		lincs	LSM-19095;	;formula	C20H18N2O5
chebi:36889				diatomic bromine		Br2				formula	Br2
chebi:80729				Toxoflavine		SLGRAIAQIAUZAQ-UHFFFAOYSA-N	Cn1ncnc2c1nc(=O)n(C)c2=O	C7H7N5O2	193.16280	InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3				cas	84-82-2;	;kegg	C16789;	;formula	C7H7N5O2
chebi:58605				3''-adenylylstreptomycin(2+)		912.79590	C[NH2+][C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]	InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/p+2/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1	XXCKFFAFJMNLBC-YSLWDUGSSA-P	C31H53N12O18P	3''-adenylylstreptomycin		chebi:60251		formula	C31H53N12O18P
chebi:73762				Ala-Thr		AT	190.19710	C7H14N2O4	BUQICHWNXBIBOG-LMVFSUKVSA-N	L-Ala-L-Thr	C[C@@H](O)[C@H](NC(=O)[C@H](C)N)C(O)=O	L-alanyl-L-threonine	alanylthrenone	InChI=1S/C7H14N2O4/c1-3(8)6(11)9-5(4(2)10)7(12)13/h3-5,10H,8H2,1-2H3,(H,9,11)(H,12,13)/t3-,4+,5-/m0/s1		chebi:46761		reaxys	7918913;	;hmdb	HMDB28697;	;pmid	23391688;	;formula	C7H14N2O4;	;metacyc	CPD-13397
chebi:85619				4-amino-1-methylimidazole-5-carboselenoamide		IWTVRDCQYZJWOL-UHFFFAOYSA-N	Cn1cnc(N)c1C(N)=[Se]	C5H8N4Se	203.10000	4-amino-1-methyl-1H-imidazole-5-carboselenoamide	InChI=1S/C5H8N4Se/c1-9-2-8-4(6)3(9)5(7)10/h2H,6H2,1H3,(H2,7,10)				pmid	18204818;	;formula	C5H8N4Se;	;reaxys	8480426
chebi:112188				2-tert-butyl-N-(phenylmethyl)-4-pyridinecarboxamide		InChI=1S/C17H20N2O/c1-17(2,3)15-11-14(9-10-18-15)16(20)19-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,19,20)	C17H20N2O	CC(C)(C)C1=NC=CC(=C1)C(=O)NCC2=CC=CC=C2	268.354	VABBBUJUGHBTCN-UHFFFAOYSA-N		chebi:25529		lincs	LSM-23600;	;formula	C17H20N2O
chebi:114946				LSM-26409		308.356	RNEJAXWYSZGXSP-UHFFFAOYSA-N	InChI=1S/C17H12N2O2S/c1-9-7-11(10-5-3-2-4-6-10)14-15-16(22-17(14)18-9)12(20)8-13(21)19-15/h2-8H,1H3,(H2,19,20,21)	C17H12N2O2S	CC1=NC2=C(C(=C1)C3=CC=CC=C3)C4=C(S2)C(=CC(=O)N4)O				lincs	LSM-26409;	;formula	C17H12N2O2S
chebi:107810				3-[[(3-methoxyanilino)-oxomethyl]amino]benzoic acid		COC1=CC=CC(=C1)NC(=O)NC2=CC=CC(=C2)C(=O)O	QXLAKZRLCZHBIP-UHFFFAOYSA-N	C15H14N2O4	286.283	InChI=1S/C15H14N2O4/c1-21-13-7-3-6-12(9-13)17-15(20)16-11-5-2-4-10(8-11)14(18)19/h2-9H,1H3,(H,18,19)(H2,16,17,20)				lincs	LSM-19187;	;formula	C15H14N2O4
chebi:107032				2-benzo[b][1]benzoxepinamine		209.244	C14H11NO	WPLLFHWVTWVHAF-UHFFFAOYSA-N	InChI=1S/C14H11NO/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)16-14(11)9-12/h1-9H,15H2	C1=CC=C2C(=C1)C=CC3=C(O2)C=C(C=C3)N				lincs	LSM-18386;	;formula	C14H11NO
chebi:70265				aglaiabbreviatin D		C30H48O2	(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2,6,6-trimethyl-3,6-dihydro-2H-pyran-2-yl]hexadecahydro-3H-cyclopenta[a]phenanthren-3-one	C[C@@]12CC[C@@H]([C@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C)[C@]1(C)CC=CC(C)(C)O1	WVWUAJRNIVNQJF-MRULXVATSA-N	440.70090	InChI=1S/C30H48O2/c1-25(2)15-9-16-30(8,32-25)21-12-18-28(6)20(21)10-11-23-27(5)17-14-24(31)26(3,4)22(27)13-19-29(23,28)7/h9,15,20-23H,10-14,16-19H2,1-8H3/t20-,21+,22+,23-,27+,28-,29-,30+/m1/s1		chebi:36130		pmid	21087017;	;formula	C30H48O2;	;reaxys	21155748
chebi:51312				dehypoxanthine futalosine		XWPBBHHZDYSYMS-ZXRVKKJVSA-N	Dehypoxanthine futalosine	3-{3-[(2R,3S,4R)-3,4,5-trihydroxytetrahydrofuran-2-yl]propanoyl}benzoic acid	InChI=1S/C14H16O7/c15-9(7-2-1-3-8(6-7)13(18)19)4-5-10-11(16)12(17)14(20)21-10/h1-3,6,10-12,14,16-17,20H,4-5H2,(H,18,19)/t10-,11-,12-,14?/m1/s1	de(hypoxanthine)futalosine	C14H16O7	de-hypoxanthine futalosine	OC1O[C@H](CCC(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O	296.27264		chebi:22723		kegg	C17010;	;pmid	21098241;	;formula	C14H16O7
chebi:114211				2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]thio]-1-(4-methylphenyl)ethanone		CCN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)C)CC3=CC=CS3	C18H19N3OS2	357.496	OAUMKTQGRKVSHL-UHFFFAOYSA-N	InChI=1S/C18H19N3OS2/c1-3-21-17(11-15-5-4-10-23-15)19-20-18(21)24-12-16(22)14-8-6-13(2)7-9-14/h4-10H,3,11-12H2,1-2H3		chebi:76224		lincs	LSM-25672;	;formula	C18H19N3OS2
chebi:94899				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea		InChI=1S/C30H36N4O7S/c1-20-17-34(21(2)19-35)29(36)25-11-8-12-26(32-30(37)31-22-9-6-5-7-10-22)28(25)41-27(20)18-33(3)42(38,39)24-15-13-23(40-4)14-16-24/h5-16,20-21,27,35H,17-19H2,1-4H3,(H2,31,32,37)/t20-,21-,27-/m0/s1	596.697	C30H36N4O7S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO	FVBMANNWVHBCBY-IZVMNLJQSA-N		chebi:35358		lincs	LSM-6118;	;formula	C30H36N4O7S
chebi:128985				N-[[(2S,3R)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		652.182	InChI=1S/C29H34ClN3O8S2/c1-19-16-33(20(2)18-34)29(35)25-6-5-7-26(31-42(36,37)23-12-8-21(30)9-13-23)28(25)41-27(19)17-32(3)43(38,39)24-14-10-22(40-4)11-15-24/h5-15,19-20,27,31,34H,16-18H2,1-4H3/t19-,20-,27-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO	YEWGEYLCFYCWJX-SEXOINJZSA-N	C29H34ClN3O8S2		chebi:35358		lincs	LSM-40537;	;formula	C29H34ClN3O8S2
chebi:6147				kuwanone H		CC(C)=CCc1c(O)ccc(C(=O)[C@H]2[C@@H](CC(C)=C[C@@H]2c2c(O)cc(O)c3c2oc(c(CC=C(C)C)c3=O)-c2ccc(O)cc2O)c2ccc(O)cc2O)c1O	DKBPTKFKCCNXNH-QXGWMLRCSA-N	760.82430	Kuwanone H	InChI=1S/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/t31-,32-,38-/m0/s1	C45H44O11	8-{(1R,2S,3S)-2-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-2',4'-dihydroxy-5-methyl[1,2,3,6-tetrahydro[1,1'-biphenyl]]-3-yl}-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-1-benzopyran-4-one				kegg	C10100;	;hmdb	HMDB30075;	;formula	C45H44O11;	;cas	76472-87-2;	;reaxys	4640803;	;knapsack	C00001064
chebi:73460				Cys-Phe-Phe-Gly		L-cysteinyl-L-phenylalanyl-L-phenylalanylglycine	CFFG	BQWNEMPMDFSLCY-FHWLQOOXSA-N	C-F-F-G	InChI=1S/C23H28N4O5S/c24-17(14-33)21(30)26-19(12-16-9-5-2-6-10-16)23(32)27-18(22(31)25-13-20(28)29)11-15-7-3-1-4-8-15/h1-10,17-19,33H,11-14,24H2,(H,25,31)(H,26,30)(H,27,32)(H,28,29)/t17-,18-,19-/m0/s1	L-Cys-L-Phe-L-Phe-Gly	N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(O)=O	C23H28N4O5S	472.55700		chebi:48030		formula	C23H28N4O5S
chebi:60988				Ac-Cha-Arg-Tic-Nle-NHCH2CH2Ph		(3S)-2-(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)-N-{(2S)-1-oxo-1-[(2-phenylethyl)amino]hexan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide	AcChaArgTicNleNHCH2CH2Ph	C41H60N8O5	InChI=1S/C41H60N8O5/c1-3-4-20-33(37(51)44-24-22-29-14-7-5-8-15-29)47-39(53)36-26-31-18-11-12-19-32(31)27-49(36)40(54)34(21-13-23-45-41(42)43)48-38(52)35(46-28(2)50)25-30-16-9-6-10-17-30/h5,7-8,11-12,14-15,18-19,30,33-36H,3-4,6,9-10,13,16-17,20-27H2,1-2H3,(H,44,51)(H,46,50)(H,47,53)(H,48,52)(H4,42,43,45)/t33-,34-,35-,36-/m0/s1	744.96570	Ac-(Ch)R(Tic)(Nle)-NHCH2CH2Ph	GCKXQCBAEIHTRK-ZYADHFCISA-N	CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)NCCc1ccccc1		chebi:48030		pmid	17081730;	;formula	C41H60N8O5
chebi:91966				LSM-1920		CC(C(=O)NC1C2CC3CC1CC(C2)C3)OC(=O)C4=CC(=C(C=C4)S(=O)(=O)C)[N+](=O)[O-]	NGWLUMJRYXLLMK-UHFFFAOYSA-N	450.507	C21H26N2O7S	InChI=1S/C21H26N2O7S/c1-11(20(24)22-19-15-6-12-5-13(8-15)9-16(19)7-12)30-21(25)14-3-4-18(31(2,28)29)17(10-14)23(26)27/h3-4,10-13,15-16,19H,5-9H2,1-2H3,(H,22,24)		chebi:25553		lincs	LSM-1920;	;formula	C21H26N2O7S
chebi:71534				(S)-averantin		1,3,6,8-tetrahydroxy-2-[(1S)-1-hydroxyhexyl]-9,10-anthraquinone	372.36860	CCCCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O	C20H20O7	(S)-(-)-averantin	InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3/t12-/m0/s1	WGPOPPKSQRZUTP-LBPRGKRZSA-N	(1'S)-averantin		chebi:64522		metacyc	CPD-10163;	;pmid	8368836	22703109;	;formula	C20H20O7;	;reaxys	4570143
chebi:85521				1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate)		PIP[5'](16:0/16:0)	C41H80O16P2	1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate)	891.01180	InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/t33-,36-,37-,38-,39-,40+,41-/m1/s1	SZPQTEWIRPXBTC-LNNNXZRXSA-N	(2R)-3-[(hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propane-1,2-diyl dihexadecanoate	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC		chebi:16500		reaxys	9380132;	;formula	C41H80O16P2
chebi:22653				asparagine		asparagina	DL-Asparagine	N	2-amino-3-carbamoylpropanoic acid	DCXYFEDJOCDNAF-UHFFFAOYSA-N	asparagine	C4H8N2O3	Asparagin	Asn	NC(CC(N)=O)C(O)=O	ASN	2,4-diamino-4-oxobutanoic acid	132.11800	InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)	Hasp		chebi:35735	chebi:33704		wikipedia	Asparagine;	;beilstein	1723525;	;kegg	C16438;	;formula	C4H8N2O3;	;gmelin	279043;	;cas	3130-87-8;	;pmid	22770225	22264337;	;reaxys	1723525
chebi:88614				Calamenene		InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m1/s1	PGTJIOWQJWHTJJ-CHWSQXEVSA-N	202.336	CC(C)[C@]1(CC[C@@](C)(C=2C=CC(C)=CC12)[H])[H]	C15H22	(1R,4R)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene				hmdb	HMDB61837;	;pmid	22428255	12620322	21246444	16631732	23149304	19826671	24421258	23325101	19054533	17365697;	;formula	C15H22
chebi:59189				(S)-bitolterol		4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate)	FZGVEKPRDOIXJY-HSZRJFAPSA-N	C28H31NO5	InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3/t23-/m1/s1	461.54940	Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@H](O)CNC(C)(C)C		chebi:3133		formula	C28H31NO5
chebi:69658				Athrolide A		(1S,2S,4R,5S,6S,7R,8S,10R)-2-(2-methylpropanoyloxy)-4-acetoxy-6-acetoxyguai-11(13)-en-8,12-olide	InChI=1S/C23H32O8/c1-10(2)21(26)31-16-9-17(28-13(5)24)23(7)19(16)11(3)8-15-18(12(4)22(27)30-15)20(23)29-14(6)25/h10-11,15-20H,4,8-9H2,1-3,5-7H3/t11-,15+,16+,17-,18-,19-,20+,23-/m1/s1	C23H32O8	436.49540	[H][C@]12C[C@@H](C)[C@]3([H])[C@H](C[C@@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@]1([H])C(=C)C(=O)O2)OC(=O)C(C)C	NDMSWUKPDPLPAZ-WDPXAWCQSA-N		chebi:37667		pmid	21995542;	;formula	C23H32O8
chebi:79362				glucocleomin		1-S-[3-hydroxy-3-methyl-N-(sulfooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose	CCC(C)(O)CC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O	InChI=1S/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/t6-,8-,9+,10-,11+,12?/m1/s1	405.44200	C12H23NO10S2	JEOJIKMFKHSAJU-IGHGXYNPSA-N		chebi:79361		kegg	C08406;	;hmdb	HMDB34045;	;formula	C12H23NO10S2;	;agr	IND44036376;	;reaxys	1271943;	;knapsack	C00001467;	;pmid	12048016
chebi:115506				2,6-dichloro-N-[2-(methylthio)-1,3-benzothiazol-6-yl]benzenesulfonamide		CSC1=NC2=C(S1)C=C(C=C2)NS(=O)(=O)C3=C(C=CC=C3Cl)Cl	NNLPRDFLHLZBIJ-UHFFFAOYSA-N	C14H10Cl2N2O2S3	InChI=1S/C14H10Cl2N2O2S3/c1-21-14-17-11-6-5-8(7-12(11)22-14)18-23(19,20)13-9(15)3-2-4-10(13)16/h2-7,18H,1H3	405.346		chebi:35358		lincs	LSM-26963;	;formula	C14H10Cl2N2O2S3
chebi:67857				pescaprein XXVII		PDASUJRDCXKFJL-ZERALPNHSA-N	C65H102O25	InChI=1S/C65H102O25/c1-11-14-21-28-41-29-24-18-16-15-17-19-25-30-42(66)83-55-50(74)63(89-56-47(71)45(69)36(7)78-64(56)82-41)80-38(9)52(55)88-65-58(86-60(76)34(5)13-3)57(90-61-48(72)46(70)44(68)35(6)77-61)53(39(10)81-65)87-62-49(73)54(51(37(8)79-62)85-59(75)33(4)12-2)84-43(67)32-31-40-26-22-20-23-27-40/h20,22-23,26-27,31-39,41,44-58,61-65,68-74H,11-19,21,24-25,28-30H2,1-10H3/b32-31+/t33-,34-,35-,36+,37-,38-,39-,41-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54-,55-,56+,57+,58+,61-,62-,63-,64-,65-/m0/s1	CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\\C=C\\c4ccccc4)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2OC(=O)[C@@H](C)CC)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2O1	1283.49040		chebi:63944	chebi:36087		reaxys	21523278;	;formula	C65H102O25;	;pmid	21338052
chebi:4707				doxacurium chloride		(1R,2S;1S,2R)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium chloride, succinate (2:1), mixture with (+-)-(1R*,2S*;1R*,2S*)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium chloride, succinate (2:1)	chlorure de doxacurium	C56H78Cl2N2O16	cloruro de doxacurio	doxacurium chloride	doxacurii chloridum				beilstein	9689361	9184298;	;kegg	D00760;	;formula	C56H78Cl2N2O16;	;patent	US4701460;	;cas	106819-53-8;	;drugbank	DB01135	DB01334
chebi:57946				N-methylphenylethanolaminium		N-methylphenylethanolaminium(1+)	N-methylphenylethanolamine	C[NH2+]CC(O)c1ccccc1	C9H14NO	152.21360	(2-hydroxy-2-phenylethyl)(methyl)azanium	InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/p+1	2-hydroxy-N-methyl-2-phenylethanaminium	ZCTYHONEGJTYQV-UHFFFAOYSA-O	N-methylphenylethanolaminium cation				metacyc	N-METHYLPHENYLETHANOLAMINE;	;formula	C9H14NO
chebi:70316				Ergosterol D		[H][C@@]12CC=C3C(=CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)\\C=C\\[C@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2	InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,14,18-22,24-25,29H,9,11-13,15-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,24+,25-,27-,28+/m0/s1	XSMGJKKUFBTARU-MJXYXNKESA-N	C28H44O	396.64840				pmid	21028898;	;formula	C28H44O
chebi:59530				2,6-di-O-(alpha-D-mannosyl)-1-O-(1,2-di-O-hexadecanoyl-sn-glycero-3-phosphono)-1D-myo-inositol		C53H99O23P	XGAHMXUNNQXCDP-WYPGTOPFSA-N	CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC	InChI=1S/C53H99O23P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(56)69-33-35(71-39(57)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-70-77(67,68)76-51-49(74-52-47(65)42(60)40(58)36(31-54)72-52)45(63)44(62)46(64)50(51)75-53-48(66)43(61)41(59)37(32-55)73-53/h35-37,40-55,58-66H,3-34H2,1-2H3,(H,67,68)/t35-,36+,37+,40+,41+,42-,43-,44-,45-,46+,47-,48-,49+,50+,51-,52+,53+/m0/s1	(2R)-3-({[2,6-bis(alpha-D-mannopyranosyl)-1D-myo-inositol-1-yl]phosphoryl}oxy)propane-1,2-diyl dihexadecanoate	1135.31310		chebi:59466		beilstein	11064394;	;pdb	2GAZ;	;pmid	16982895;	;formula	C53H99O23P
chebi:62132				beta-D-Xylp-(1->2)-D-Manp		beta-D-xylopyranosyl-(1->2)-D-mannopyranose	C11H20O10	beta-D-Xyl-(1->2)-D-Man	beta-D-xylosyl-(1->2)-D-mannose	2-O-beta-D-xylosyl-D-mannose	InChI=1S/C11H20O10/c12-1-4-6(15)7(16)9(10(18)20-4)21-11-8(17)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9+,10?,11+/m1/s1	BUEBVQCTEJTADB-BQJAEQQFSA-N	2-O-beta-D-xylopyranosyl-D-mannopyranose	(Man)1 (Xyl)1	312.27050	OC[C@H]1OC(O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O				kegg	G09088;	;formula	C11H20O10
chebi:106089				N-[[(2R,3R)-8-(2-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		C27H34FN3O5	OVFNTHNHZTZUMD-YTZAWJCFSA-N	InChI=1S/C27H34FN3O5/c1-17-14-31(18(2)16-32)27(34)22-12-20(21-6-4-5-7-23(21)28)13-29-25(22)36-24(17)15-30(3)26(33)19-8-10-35-11-9-19/h4-7,12-13,17-19,24,32H,8-11,14-16H2,1-3H3/t17-,18+,24+/m1/s1	499.575	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO				lincs	LSM-17450;	;formula	C27H34FN3O5
chebi:5351				Gigantine		HRJQUAXWKYISJC-QMMMGPOBSA-N	237.295	C13H19NO3	COc1cc2[C@H](C)N(C)CCc2c(O)c1OC	InChI=1S/C13H19NO3/c1-8-10-7-11(16-3)13(17-4)12(15)9(10)5-6-14(8)2/h7-8,15H,5-6H2,1-4H3/t8-/m0/s1	Gigantine				cas	32829-58-6;	;kegg	C09445;	;knapsack	C00001860;	;formula	C13H19NO3
chebi:75139				2-oleoyl-2'-monolysocardiolipin(2-)		C29H50O16P2R2	2-oleoyl-MLCL(2-)	2-(9Z)-octadecenoyl-2'-monolysocardiolipin(2-)	1'-[1-acyl-2-(9Z)-octadecenoyl-sn-glycero-3-phospho],3'-[1-acyl,2-hydroxy-sn-glycero-3-phospho]-glycerol	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O		chebi:64743		formula	C29H50O16P2R2
chebi:80388				(2E)-Octadecenoyl-[acp]		C18H33OS	trans-Octadec-2-enoyl-[acp]	297.51900	CCCCCCCCCCCCCCC\\C=C\\C(=O)S[*]				kegg	C16221;	;formula	C18H33OS
chebi:82914				p-cresol sulfate		Cc1ccc(OS(O)(=O)=O)cc1	sulfuric acid mono-p-tolyl ester	4-methylphenyl hydrogen sulfate	WGNAKZGUSRVWRH-UHFFFAOYSA-N	4-cresol sulfate	188.20100	InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)	C7H8O4S		chebi:37919		hmdb	HMDB11635;	;pmid	18941347	21751871	25147155	10775436	24231664;	;formula	C7H8O4S;	;reaxys	2259968
chebi:96734				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		444.528	NSEOCVGIAYKUAZ-SQGPQFPESA-N	C22H32N6O4	InChI=1S/C22H32N6O4/c1-16-11-28(17(2)14-29)21(30)5-4-10-27-12-19(24-25-27)15-32-20(16)13-26(3)22(31)18-6-8-23-9-7-18/h6-9,12,16-17,20,29H,4-5,10-11,13-15H2,1-3H3/t16-,17+,20+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3=CC=NC=C3)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-8113;	;formula	C22H32N6O4
chebi:107800				5-bromo-N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-furancarboxamide		OBPNRGGUFSHYKJ-UHFFFAOYSA-N	C20H14BrN3O3	InChI=1S/C20H14BrN3O3/c1-12-4-2-3-5-15(12)20-23-18(24-27-20)13-6-8-14(9-7-13)22-19(25)16-10-11-17(21)26-16/h2-11H,1H3,(H,22,25)	CC1=CC=CC=C1C2=NC(=NO2)C3=CC=C(C=C3)NC(=O)C4=CC=C(O4)Br	424.248				lincs	LSM-19177;	;formula	C20H14BrN3O3
chebi:113211				3-[(2-chlorophenyl)methyl]-5-[1-(1-oxo-2-thiophen-2-ylethyl)-3-piperidinyl]-2H-triazolo[4,5-d]pyrimidin-7-one		InChI=1S/C22H21ClN6O2S/c23-17-8-2-1-5-14(17)13-29-21-19(26-27-29)22(31)25-20(24-21)15-6-3-9-28(12-15)18(30)11-16-7-4-10-32-16/h1-2,4-5,7-8,10,15,27H,3,6,9,11-13H2	468.961	C1CC(CN(C1)C(=O)CC2=CC=CS2)C3=NC(=O)C4=NNN(C4=N3)CC5=CC=CC=C5Cl	RGSDOQYAMVOIIH-UHFFFAOYSA-N	C22H21ClN6O2S				lincs	LSM-24622;	;formula	C22H21ClN6O2S
chebi:68775				chaetoglobosin L		InChI=1S/C23H26O7/c1-11-6-8-15-9-7-12(2)19(29-15)20-18(25)21(26)23(5,30-20)16(22(27)28)17(24)14(4)10-13(11)3/h6-9,14,16,25-26H,10H2,1-5H3,(H,27,28)/b8-6+,13-11-,20-19-	CC1C\\C(C)=C(C)/C=C/C2=CC=C(C)\\C(O2)=C2OC(C)(C(C(O)=O)C1=O)C(O)=C\\2O	C23H26O7	(10Z,12E)-3,4-dihydroxy-5,8,10,11,17-pentamethyl-7-oxo-18,19-dioxatricyclo[12.3.1.1(2,5)]nonadeca-1,3,10,12,14,16-hexaene-6-carboxylic acid	PBKVAXUNUBEUPO-OSHWNDANSA-N	414.44830		chebi:37407	chebi:33823	chebi:35871		reaxys	22559057;	;formula	C23H26O7;	;pmid	22112725
chebi:52145				pyrrolidinium ion		pyrrolidinium ions	C4H10N	72.12890	C1CC[NH2+]C1	pyrrolidinium	InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/p+1	RWRDLPDLKQPQOW-UHFFFAOYSA-O				formula	C4H10N
chebi:104656				N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C29H42N4O5	526.669	InChI=1S/C29H42N4O5/c1-20-17-33(21(2)19-34)29(36)25-16-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)38-22(3)8-6-7-15-37-27(20)18-32(4)5/h9-14,16,20-22,27,34H,6-8,15,17-19H2,1-5H3,(H,31,35)/t20-,21-,22-,27+/m1/s1	FBKKOHUHBUWDTB-RKGZYEPBSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-16019;	;formula	C29H42N4O5
chebi:66957				3,5,7-trioxododecanoyl-CoA(4-)		InChI=1S/C33H52N7O20P3S/c1-4-5-6-7-19(41)12-20(42)13-21(43)14-24(45)64-11-10-35-23(44)8-9-36-31(48)28(47)33(2,3)16-57-63(54,55)60-62(52,53)56-15-22-27(59-61(49,50)51)26(46)32(58-22)40-18-39-25-29(34)37-17-38-30(25)40/h17-18,22,26-28,32,46-47H,4-16H2,1-3H3,(H,35,44)(H,36,48)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/p-4/t22-,26-,27-,28+,32-/m1/s1	3,5,7-trioxododecanoyl-CoA	987.75500	C33H48N7O20P3S	3,5,7-trioxododecanoyl-coenzyme A(4-)	3,5,7-trioxolauroyl-coenzyme A(4-)	CCCCCC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3,5,7-trioxolauroyl-CoA(4-)	VHFNTMSJVWRHBO-GMHMEAMDSA-J		chebi:90546	chebi:61903	chebi:58342		formula	C33H48N7O20P3S
chebi:69444		chebi:8026		perlolyrine		InChI=1S/C16H12N2O2/c19-9-10-5-6-14(20-10)16-15-12(7-8-17-16)11-3-1-2-4-13(11)18-15/h1-8,18-19H,9H2	2-Dehydrocarbonylflazin	KFUCYPGCMLPUMT-UHFFFAOYSA-N	Perlolyrine	OCc1ccc(o1)-c1nccc2c3ccccc3[nH]c12	2-Furanmethanol, 5-(9H-pyrido(3,4-b)indol-1-yl)-	C16H12N2O2	264.27870				cas	29700-20-7;	;kegg	C09231;	;knapsack	C00001756;	;pmid	21848266;	;formula	C16H12N2O2
chebi:124431				1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C28H36F3N5O5	OKJNHRXFXKLGLC-IEGUWTFLSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	579.612	InChI=1S/C28H36F3N5O5/c1-16(2)32-27(40)35(5)14-23-17(3)13-36(18(4)15-37)25(38)21-7-6-8-22(24(21)41-23)34-26(39)33-20-11-9-19(10-12-20)28(29,30)31/h6-12,16-18,23,37H,13-15H2,1-5H3,(H,32,40)(H2,33,34,39)/t17-,18+,23-/m1/s1				lincs	LSM-35873;	;formula	C28H36F3N5O5
chebi:125043				N,N-dimethyl-3-[4-[(1S,5R)-3-(2-thiazolylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzamide		CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=NC=CS5	MXUMALAKGYBHST-TYABSZSSSA-N	InChI=1S/C24H26N4OS/c1-27(2)24(29)19-5-3-4-18(12-19)16-6-8-17(9-7-16)23-20-13-28(14-21(23)26-20)15-22-25-10-11-30-22/h3-12,20-21,23,26H,13-15H2,1-2H3/t20-,21+,23?	C24H26N4OS	418.556				lincs	LSM-36505;	;formula	C24H26N4OS
chebi:69889				Velatumin		(4S,4aR,5S,7R,8aR)-4,7-Dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4a,5,6,7,8,8a-hexahydronaphtho[2,3-b]furan-9(4H)-one	LVMASFUXMANZSS-HTJAIIGDSA-N	[H][C@@]12C[C@H](O)C[C@H](C)[C@@]1(C)[C@H](O)c1c(CO)coc1C2=O	C15H20O5	InChI=1S/C15H20O5/c1-7-3-9(17)4-10-12(18)13-11(8(5-16)6-20-13)14(19)15(7,10)2/h6-7,9-10,14,16-17,19H,3-5H2,1-2H3/t7-,9+,10-,14+,15+/m0/s1	280.31630				pmid	21661732;	;formula	C15H20O5
chebi:44743				N-(5'-phosphopyridoxyl)-D-alanine		C[C@@H](NCc1c(COP(O)(O)=O)cnc(C)c1O)C(O)=O	InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m1/s1	WACJCHFWJNNBPR-SSDOTTSWSA-N	C11H17N2O7P	320.23560	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-D-alanine		chebi:7794	chebi:16733		pdbechem	PDD;	;formula	C11H17N2O7P;	;pdb	2BMK;	;beilstein	6072352;	;drugbank	DB01993;	;pmid	16790434
chebi:36361		chebi:26081	chebi:29196		phosphorous acid		H3O3P	InChI=1S/H3O3P/c1-4(2)3/h1-3H	81.99578	phosphorous acid	[P(OH)3]	OJMIONKXNSYLSR-UHFFFAOYSA-N	H3PO3	phosphorige Saeure	P(OH)3	trihydroxidophosphorus	trioxophosphoric(3-) acid	[H]OP(O[H])O[H]	phosphite	trihydrogen trioxophosphate(3-)				cas	10294-56-1;	;gmelin	164068;	;formula	H3O3P	81.99578
chebi:77754				9-hydroperoxy-10E-octadecenoate		(10E)-9-hydroperoxyoctadec-10-enoate	C18H33O4	313.45280	DIKRZYGTMAMIKZ-SDNWHVSQSA-M	InChI=1S/C18H34O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h11,14,17,21H,2-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b14-11+	trans-9-hydroperoxyoctadec-10-enoate	CCCCCCC\\C=C\\C(CCCCCCCC([O-])=O)OO	9-hydroperoxy-10E-octadecenoate		chebi:64012	chebi:133557		formula	C18H33O4
chebi:121611				3-(1-azepanylsulfonyl)-N-(3-isoxazolyl)-4-methylbenzamide		URLWCISXVCUWNU-UHFFFAOYSA-N	CC1=C(C=C(C=C1)C(=O)NC2=NOC=C2)S(=O)(=O)N3CCCCCC3	InChI=1S/C17H21N3O4S/c1-13-6-7-14(17(21)18-16-8-11-24-19-16)12-15(13)25(22,23)20-9-4-2-3-5-10-20/h6-8,11-12H,2-5,9-10H2,1H3,(H,18,19,21)	C17H21N3O4S	363.433		chebi:35358		lincs	LSM-33054;	;formula	C17H21N3O4S
chebi:127576				LSM-39133		439.593	C1CCN2[C@@H](CN(C1)CC3=CN=CC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	ORVIWTYNJHNTDZ-YTCPBCGMSA-N	InChI=1S/C29H33N3O/c33-22-28-29(26-14-12-24(13-15-26)11-10-23-7-2-1-3-8-23)27-21-31(17-4-5-18-32(27)28)20-25-9-6-16-30-19-25/h1-3,6-16,19,27-29,33H,4-5,17-18,20-22H2/t27-,28-,29+/m0/s1	C29H33N3O				lincs	LSM-39133;	;formula	C29H33N3O
chebi:117318				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6	InChI=1S/C32H34N2O5/c35-19-29-32-27(26-15-24(12-13-28(26)39-32)34-31(37)14-20-6-7-20)16-25(38-29)17-30(36)33-18-21-8-10-23(11-9-21)22-4-2-1-3-5-22/h1-5,8-13,15,20,25,27,29,32,35H,6-7,14,16-19H2,(H,33,36)(H,34,37)/t25-,27+,29+,32-/m0/s1	NKIFYSADZLZERH-CPKYPALVSA-N	526.624	C32H34N2O5				lincs	LSM-28767;	;formula	C32H34N2O5
chebi:79529				2-Aminoestra-1,3,5(10)-triene-3,17beta-diol		InChI=1S/C18H25NO2/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19)9-13(10)11/h8-9,11-12,14,17,20-21H,2-7,19H2,1H3/t11-,12+,14-,17-,18-/m0/s1	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(N)cc34)[C@@H]1CC[C@@H]2O	YGXXBXKYOPKULI-XSSYPUMDSA-N	287.39660	2-Aminoestradiol	C18H25NO2				kegg	C15006;	;formula	C18H25NO2
chebi:43575		chebi:43571	chebi:43545	chebi:21883		N(6)-carboxy-L-lysine		PWIKLEYMFKCERQ-YFKPBYRVSA-N	InChI=1S/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1	C7H14N2O4	N(6)-carboxy-L-lysine	lysine NZ-carboxylic acid	(2S)-2-amino-6-(carboxyamino)hexanoic acid	190.19714	LYSINE NZ-CARBOXYLIC ACID	N(6)-carboxylysine	N[C@@H](CCCCNC(O)=O)C(O)=O		chebi:83822		drugbank	DB03801;	;formula	C7H14N2O4
chebi:83580				trilinoleoyl 2-monolysocardiolipin(2-)		C63H110O16P2	InChI=1S/C63H112O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,58-60,64-65H,4-15,22-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/p-2/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1	1185.48650	(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-hydroxypropane-1,3-diyl bis(phosphate)	1'-[1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-3'-[1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-glycerol	1'-[1,2-dilinoleoyl-sn-glycero-3-phospho]-3'-[1-linoleoyl-sn-glycero-3-phospho]-glycerol(2-)	XGVZPSSAPUZKKQ-GJZMZSJTSA-L	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	trilinoleoyl MLCL(2-)		chebi:64743		formula	C63H110O16P2
chebi:107879				N-(3,4-dimethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide		InChI=1S/C21H20N2O5/c1-25-14-6-8-15-12(10-14)4-7-16-19(23-28-20(15)16)21(24)22-13-5-9-17(26-2)18(11-13)27-3/h5-6,8-11H,4,7H2,1-3H3,(H,22,24)	380.395	COC1=CC2=C(C=C1)C3=C(CC2)C(=NO3)C(=O)NC4=CC(=C(C=C4)OC)OC	PELZYFPYXBGSIZ-UHFFFAOYSA-N	C21H20N2O5				lincs	LSM-19256;	;formula	C21H20N2O5
chebi:118588				2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]-2-oxanyl]-N-(pyridin-4-ylmethyl)acetamide		C21H27N3O6S	449.522	COC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCC3=CC=NC=C3	InChI=1S/C21H27N3O6S/c1-29-16-3-2-4-18(11-16)31(27,28)24-19-6-5-17(30-20(19)14-25)12-21(26)23-13-15-7-9-22-10-8-15/h2-4,7-11,17,19-20,24-25H,5-6,12-14H2,1H3,(H,23,26)/t17-,19-,20+/m0/s1	XDZGUUVZSOVFIF-YSIASYRMSA-N				lincs	LSM-30037;	;formula	C21H27N3O6S
chebi:121049				LSM-32492		C26H20N2O6	OBHDAQCTNRIIMV-UHFFFAOYSA-N	C1=CC2C3C(C1C4C2C(=O)N(C4=O)C5=CC=C(C=C5)O)C6C3C(=O)N(C6=O)C7=CC=C(C=C7)O	456.448	InChI=1S/C26H20N2O6/c29-13-5-1-11(2-6-13)27-23(31)19-15-9-10-16(20(19)24(27)32)18-17(15)21-22(18)26(34)28(25(21)33)12-3-7-14(30)8-4-12/h1-10,15-22,29-30H				lincs	LSM-32492;	;formula	C26H20N2O6
chebi:131146				4-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxolanone		ZTFGOPUOTATSAL-CFVDWFIMSA-N	C29H46O12	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6CC(=O)OC6)O)CO)O)O)O)O	586.669	InChI=1S/C29H46O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h13-19,21-25,30-32,34-38H,3-12H2,1-2H3/t13-,14?,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1		chebi:38092		lincs	LSM-42697;	;formula	C29H46O12
chebi:119499				N-[[(4S,5S)-8-(2-cyclopropylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide		C21H30N2O6S2	MCOJFHYNZBKTQP-RZQQEMMASA-N	InChI=1S/C21H30N2O6S2/c1-15-12-23(16(2)14-24)31(27,28)21-10-9-18(8-7-17-5-6-17)11-19(21)29-20(15)13-22(3)30(4,25)26/h9-11,15-17,20,24H,5-6,12-14H2,1-4H3/t15-,16+,20+/m0/s1	470.606	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CC3)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO		chebi:35618		lincs	LSM-30946;	;formula	C21H30N2O6S2
chebi:6116		chebi:66141		kavapyrone		MLGUXXSGWWCJQW-KBPBESRZSA-N	4-methoxy-6-[(2R,3S)-3-phenyloxiran-2-yl]-2H-pyran-2-one	(+)-(7R,8S)-epoxy-5,6-didehydrokavain	C14H12O4	InChI=1S/C14H12O4/c1-16-10-7-11(17-12(15)8-10)14-13(18-14)9-5-3-2-4-6-9/h2-8,13-14H,1H3/t13-,14-/m0/s1	244.24270	COc1cc(oc(=O)c1)[C@@H]1O[C@H]1c1ccccc1		chebi:32955	chebi:75885	chebi:25698		reaxys	11152408;	;formula	244.24270	C14H12O4;	;pmid	17354169
chebi:111053				1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		572.712	InChI=1S/C31H45FN4O5/c1-21-18-36(22(2)20-37)30(38)27-17-26(34(4)5)14-15-28(27)41-23(3)9-7-8-16-40-29(21)19-35(6)31(39)33-25-12-10-24(32)11-13-25/h10-15,17,21-23,29,37H,7-9,16,18-20H2,1-6H3,(H,33,39)/t21-,22-,23-,29-/m0/s1	C31H45FN4O5	AGSKCAQZMPMVIM-VCTIXIOLSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F		chebi:24995		lincs	LSM-22496;	;formula	C31H45FN4O5
chebi:83536				1-(3-(trifluoromethyl)phenyl)piperazine		1-[3-(trifluoromethyl)phenyl]piperazine	1-(m-trifluoromethylphenyl)piperazine	C11H13F3N2	C1=C(C(F)(F)F)C=CC=C1N2CCNCC2	KKIMDKMETPPURN-UHFFFAOYSA-N	230.230	3-trifluoromethylphenylpiperazine	N-(alpha,alpha,alpha-trifluoro-3-tolyl)piperazine	TFMPP	InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2				wikipedia	Trifluoromethylphenylpiperazine;	;lincs	LSM-24939;	;formula	C11H13F3N2;	;cas	15532-75-9;	;pmid	24810679	24968061	24547667	23890650;	;reaxys	614217
chebi:132252				cytosylglucuronate		cytosyl-beta-D-glucuronate	C10H12N3O7	286.219	4-amino-1-beta-D-glucopyranosyluronosylpyrimidin-2(1H)-one	1-(beta-D-glucuronosyl)cytosine(1-)	CHKIQPXDGYGCHW-YOWKYNACSA-M	InChI=1S/C10H13N3O7/c11-3-1-2-13(10(19)12-3)8-6(16)4(14)5(15)7(20-8)9(17)18/h1-2,4-8,14-16H,(H,17,18)(H2,11,12,19)/p-1/t4-,5-,6+,7-,8+/m0/s1	O1[C@H](C([O-])=O)[C@H]([C@H](O)[C@H]([C@@H]1N2C=CC(=NC2=O)N)O)O		chebi:63551		metacyc	CPD-17160;	;formula	C10H12N3O7
chebi:101322				(2R,3R,3aS,9bS)-N-(2,3-dihydro-1H-inden-2-yl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C21H23N3O3/c25-11-16-15-10-24-17(6-3-7-18(24)26)19(15)23-20(16)21(27)22-14-8-12-4-1-2-5-13(12)9-14/h1-7,14-16,19-20,23,25H,8-11H2,(H,22,27)/t15-,16-,19+,20-/m1/s1	WRJPWVKEXURTAG-YAJHFMINSA-N	365.426	C21H23N3O3	C1[C@@H]2[C@H]([C@@H](N[C@@H]2C3=CC=CC(=O)N31)C(=O)NC4CC5=CC=CC=C5C4)CO		chebi:22475		lincs	LSM-12688;	;formula	C21H23N3O3
chebi:44185		chebi:6837	chebi:44183		methotrexate		CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	Methotrexate	N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid	4-amino-N(10)-methylpteroylglutamic acid	methotrexatum	InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1	Ledertrexate	METHOTREXATE	C20H22N8O5	metotrexato	MTX	Trexall	methotrexate	N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid	Rheumatrex	454.43960	FBOZXECLQNJBKD-ZDUSSCGKSA-N	Emtexate	4-amino-10-methylfolic acid		chebi:35692	chebi:29347		wikipedia	Methotrexate;	;beilstein	70669;	;lincs	LSM-5690;	;kegg	D00142	C01937;	;formula	454.43960	C20H22N8O5;	;patent	US2512572;	;cas	59-05-2;	;drugbank	DB00563;	;pdbechem	MTX
chebi:130303				N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylcyclobutanecarboxamide		InChI=1S/C24H28N2O3/c1-25(23(28)18-13-8-14-18)15-20-22(17-9-4-2-5-10-17)21(16-27)26(20)24(29)19-11-6-3-7-12-19/h2-7,9-12,18,20-22,27H,8,13-16H2,1H3/t20-,21+,22-/m1/s1	392.492	C24H28N2O3	CN(C[C@@H]1[C@H]([C@@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3)C(=O)C4CCC4	KEXUMZGYEIHSGS-BHIFYINESA-N				lincs	LSM-41852;	;formula	C24H28N2O3
chebi:93838				LSM-4386		CC(=O)O[C@H]1[C@@H]2CC3=C4CC(=O)O[C@H]([C@@]4(CCC3[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C)C)C5=COC=C5	InChI=1S/C29H36O8/c1-15(30)36-26-18-11-17-19(29(5,24(18)33)21(27(26,2)3)13-22(31)34-6)7-9-28(4)20(17)12-23(32)37-25(28)16-8-10-35-14-16/h8,10,14,18-19,21,25-26H,7,9,11-13H2,1-6H3/t18-,19?,21+,25+,26+,28-,29-/m1/s1	512.592	C29H36O8	YOTCKRFNSMJTGD-PSWUJVJRSA-N				lincs	LSM-4386;	;formula	C29H36O8
chebi:60936				alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-GalpNAc		CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O	QOITYCLKNIWNMP-JYAGVBFXSA-N	C20H35NO16	alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-galactopyranose	alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-GalNAc	InChI=1S/C20H35NO16/c1-5(25)21-9-11(27)16(7(3-23)33-18(9)32)36-20-15(31)13(29)17(8(4-24)35-20)37-19-14(30)12(28)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13-,14-,15-,16+,17+,18?,19-,20+/m1/s1	545.48900				pmid	17006649;	;formula	C20H35NO16
chebi:102019				N-[(2S,3S,6R)-6-[2-(cyclobutylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		RGLUKSSVDYQFDC-MELADBBJSA-N	InChI=1S/C16H24N2O4/c19-9-14-13(18-16(21)10-4-5-10)7-6-12(22-14)8-15(20)17-11-2-1-3-11/h6-7,10-14,19H,1-5,8-9H2,(H,17,20)(H,18,21)/t12-,13-,14+/m0/s1	C16H24N2O4	C1CC(C1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3CC3	308.373				lincs	LSM-13380;	;formula	C16H24N2O4
chebi:35460				dimethyl maleate		2-Butenedioic acid, dimethyl ester, (Z)-	C6H8O4	2-Butenedioic acid (Z)-, dimethyl ester	Maleic acid, dimethyl ester	144.12530	COC(=O)\\C=C/C(=O)OC	LDCRTTXIJACKKU-ARJAWSKDSA-N	dimethyl (2Z)-but-2-enedioate	InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3-	Methyl maleate	2-Butenedioic acid (2Z)-, dimethyl ester	Dimethyl cis-ethylenedicarboxylate		chebi:35486	chebi:25248		wikipedia	Dimethyl_maleate;	;beilstein	471705;	;formula	C6H8O4;	;cas	624-48-6;	;patent	CN101823962;	;pmid	24700785	21772304;	;reaxys	471705
chebi:38710				thiomalate(2-)		C4H4O4S		chebi:28965		formula	C4H4O4S
chebi:97261				1-(3-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C27H35FN4O6	InChI=1S/C27H35FN4O6/c1-17-13-32(25(33)16-36-4)18(2)15-38-23-10-9-21(12-22(23)26(34)31(3)14-24(17)37-5)30-27(35)29-20-8-6-7-19(28)11-20/h6-12,17-18,24H,13-16H2,1-5H3,(H2,29,30,35)/t17-,18-,24+/m0/s1	ZQFWKBSGTDYKBN-LLJLJFOGSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	530.589		chebi:24995		lincs	LSM-8640;	;formula	C27H35FN4O6
chebi:118874				2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[oxo(propylamino)methyl]amino]-2-oxanyl]-N-(2-phenylethyl)acetamide		InChI=1S/C20H31N3O4/c1-2-11-22-20(26)23-17-9-8-16(27-18(17)14-24)13-19(25)21-12-10-15-6-4-3-5-7-15/h3-7,16-18,24H,2,8-14H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17-,18-/m0/s1	C20H31N3O4	UMDIUEAUIUREDG-BZSNNMDCSA-N	377.479	CCCNC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CC(=O)NCCC2=CC=CC=C2				lincs	LSM-30323;	;formula	C20H31N3O4
chebi:93517				N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-octadecenamide		OPZKBPQVWDSATI-UHFFFAOYSA-N	CCCCCCCCC=CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC	C26H43NO3	InChI=1S/C26H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h10-11,19-21,28H,3-9,12-18,22H2,1-2H3,(H,27,29)	417.626		chebi:51683		lincs	LSM-3941;	;formula	C26H43NO3
chebi:85960				(3E)-nonenoyl-CoA		(E)-non-3-enoyl-CoA	905.74100	C30H50N7O17P3S	(E)-non-3-enoyl-coenzyme A	InChI=1S/C30H50N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h8-9,17-19,23-25,29,40-41H,4-7,10-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b9-8+/t19-,23-,24-,25+,29-/m1/s1	(3E)-nonenoyl-coenzyme A	VCVDAYMNOMYZHZ-KZKUDURGSA-N	CCCCC\\C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	trans-3-nonenoyl-CoA	trans-3-nonenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(3E)-non-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}		chebi:61907	chebi:51006		formula	C30H50N7O17P3S
chebi:80684				Strictosamide		OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(CCc5c4[nH]c4ccccc54)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1	498.52500	C26H30N2O8	LBRPLJCNRZUXLS-IUNANRIWSA-N				kegg	C16724;	;formula	C26H30N2O8
chebi:76377				(R)-3-hydroxylignoceroyl-CoA(4-)		(R)-3-hydroxylignoceroyl-coenzyme A(4-)	(3R)-hydroxytetracosanoyl-CoA	CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	QIBKBVRVOFIKLN-YSOWJFSKSA-J	(R)-3-OH-C24:0-CoA(4-)	C45H78N7O18P3S	1130.12300	(R)-3-hydroxytetracosanoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxytetracosanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t33-,34-,38-,39-,40+,44-/m1/s1	(R)-3-hydroxytetracosanoyl-CoA(4-)		chebi:84948	chebi:57319	chebi:65102		metacyc	CPD-14277;	;formula	C45H78N7O18P3S
chebi:67321				majusculamide B		CCCCCCCC(=O)[C@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](C(C)C)C(N)=O	KKNYIFDIQAVMQG-ZWSUVBHBSA-N	N,O-Dimethyl-N-[(2S)-2-methyl-3-oxodecanoyl]-D-tyrosyl-N2-methyl-L-valinamide	C28H45N3O5	InChI=1S/C28H45N3O5/c1-8-9-10-11-12-13-24(32)20(4)27(34)30(5)23(18-21-14-16-22(36-7)17-15-21)28(35)31(6)25(19(2)3)26(29)33/h14-17,19-20,23,25H,8-13,18H2,1-7H3,(H2,29,33)/t20-,23+,25-/m0/s1	503.67400		chebi:22475		pmid	21341718;	;formula	C28H45N3O5
chebi:32808		chebi:455	chebi:18818		(Z)-5-oxohex-2-enedioic acid		OOEDHTCVMHDXRH-IWQZZHSRSA-N	(2Z)-5-oxohex-2-enedioic acid	158.10884	4-oxalocrotonic acid	InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/b3-1-	C6H6O5	(Z)-5-Oxohex-2-enedioate	OC(=O)\\C=C/CC(=O)C(O)=O		chebi:36145		kegg	C03453;	;pmid	1339435;	;formula	C6H6O5
chebi:122710				N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		444.525	SSJRVKKQRIQXRQ-PDSXEYIOSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C23H32N4O5/c1-14-11-26(4)15(2)13-31-20-10-17(24-22(28)19-9-16(3)32-25-19)7-8-18(20)23(29)27(5)12-21(14)30-6/h7-10,14-15,21H,11-13H2,1-6H3,(H,24,28)/t14-,15+,21+/m0/s1	C23H32N4O5		chebi:24995		lincs	LSM-34153;	;formula	C23H32N4O5
chebi:98267				LSM-9646		C25H27N3O5	InChI=1S/C25H27N3O5/c29-14-18-20-13-27-19(10-9-17(24(27)31)15-6-2-1-3-7-15)23(22(18)25(32)33)28(20)21(30)12-16-8-4-5-11-26-16/h4-6,8-11,18,20,22-23,29H,1-3,7,12-14H2,(H,32,33)/t18-,20-,22+,23+/m0/s1	C1CCC(=CC1)C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4C(=O)CC5=CC=CC=N5)CN3C2=O)CO)C(=O)O	OUKGSGKLYXRNMA-NEKRIBJYSA-N	449.500		chebi:33575		lincs	LSM-9646;	;formula	C25H27N3O5
chebi:63120				N-acyl-D-glucosamine		OC[C@H]1OC(O)[C@H](NC([*])=O)[C@@H](O)[C@@H]1O	C7H12NO6R	206.17330	N-Acyl-D-glucosamine				kegg	C03000;	;formula	C7H12NO6R
chebi:82110				Crotoxyphos		COP(=O)(OC)O\\C(C)=C\\C(=O)OC(C)c1ccccc1	InChI=1S/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10+	Crotoxyfos	C14H19O6P	314.27080	XXXSILNSXNPGKG-ZHACJKMWSA-N		chebi:33308		cas	7700-17-6;	;kegg	C18971;	;formula	C14H19O6P
chebi:101009				N-[(2S,4aR,12aR)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzenesulfonamide		InChI=1S/C31H32FN3O6S/c1-34-27-11-10-24(17-30(36)35-14-13-20-5-2-3-6-21(20)18-35)41-29(27)19-40-28-12-9-23(16-26(28)31(34)37)33-42(38,39)25-8-4-7-22(32)15-25/h2-9,12,15-16,24,27,29,33H,10-11,13-14,17-19H2,1H3/t24-,27+,29-/m0/s1	ZIFILFAABSOBLR-HWUUJZMBSA-N	C31H32FN3O6S	593.668	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)F)CC(=O)N5CCC6=CC=CC=C6C5				lincs	LSM-12382;	;formula	C31H32FN3O6S
chebi:65975				glomosporin		[(3R,18R)-9,12-bis(2-amino-2-oxoethyl)-3-[(1R)-1-hydroxyethyl]-6,21-bis(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-18-methyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-15-yl]acetic acid	2-[(18R)-9,12-bis(2-amino-2-oxoethyl)-3-[(1R)-1-hydroxyethyl]-6,21-bis(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-18-methyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-15-yl]acetic acid	INJLZOSCEJMAGG-ADTDQJCQSA-N	InChI=1S/C42H71N9O17/c1-5-6-7-8-9-10-11-12-13-14-15-42(4,67)29-19-32(57)46-27(20-52)39(64)45-22(2)35(60)47-26(18-33(58)59)38(63)49-24(16-30(43)55)36(61)48-25(17-31(44)56)37(62)50-28(21-53)40(65)51-34(23(3)54)41(66)68-29/h22-29,34,52-54,67H,5-21H2,1-4H3,(H2,43,55)(H2,44,56)(H,45,64)(H,46,57)(H,47,60)(H,48,61)(H,49,63)(H,50,62)(H,51,65)(H,58,59)/t22-,23-,24?,25?,26?,27?,28?,29?,34-,42?/m1/s1	CCCCCCCCCCCCC(C)(O)C1CC(=O)NC(CO)C(=O)N[C@H](C)C(=O)NC(CC(O)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)N[C@H]([C@@H](C)O)C(=O)O1	974.06320	C42H71N9O17		chebi:15734	chebi:35681	chebi:25903	chebi:24995	chebi:25384	chebi:35213	chebi:26878		pmid	10966075	10908117;	;formula	C42H71N9O17;	;reaxys	8672918
chebi:110557				N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		454.563	BIISFJSDUGYLNA-XFAGBWLFSA-N	C25H34N4O4	InChI=1S/C25H34N4O4/c1-17-13-29(14-20-8-10-26-11-9-20)18(2)16-33-23-12-21(27-19(3)30)6-7-22(23)25(31)28(4)15-24(17)32-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,27,30)/t17-,18-,24-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=NC=C3		chebi:24995		lincs	LSM-22002;	;formula	C25H34N4O4
chebi:125287				4-cyclohexyl-3-(3-pyridinyl)-1H-1,2,4-triazole-5-thione		InChI=1S/C13H16N4S/c18-13-16-15-12(10-5-4-8-14-9-10)17(13)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7H2,(H,16,18)	DLXNXOFBPGMUJI-UHFFFAOYSA-N	C1CCC(CC1)N2C(=NNC2=S)C3=CN=CC=C3	260.360	C13H16N4S				lincs	LSM-36758;	;formula	C13H16N4S
chebi:132441				6-hydroxyethyl-7-methylpterin		223.107	InChI=1S/C9H13N5O2/c1-3-5(4(2)15)12-6-7(11-3)13-9(10)14-8(6)16/h3-4,15H,1-2H3,(H4,10,11,13,14,16)	C12=C(N=C(C(N1)C)C(O)C)C(NC(=N2)N)=O	GHRBCDHNYSUFRN-UHFFFAOYSA-N	C9H13N5O2				pmid	25002541;	;formula	C9H13N5O2
chebi:105306				N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-1-propyl-3-quinolinecarboxamide		396.437	C22H24N2O5	UEFBBMRZSJITOF-UHFFFAOYSA-N	CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CC(=C(C=C3)OC)OC)O	InChI=1S/C22H24N2O5/c1-4-11-24-16-8-6-5-7-15(16)20(25)19(22(24)27)21(26)23-13-14-9-10-17(28-2)18(12-14)29-3/h5-10,12,25H,4,11,13H2,1-3H3,(H,23,26)				lincs	LSM-16669;	;formula	C22H24N2O5
chebi:110683				N-[(4R,7S,8R)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C28H38FN3O4	InChI=1S/C28H38FN3O4/c1-6-8-27(33)30-23-11-12-25-24(14-23)28(34)31(4)17-26(35-5)19(2)15-32(20(3)18-36-25)16-21-9-7-10-22(29)13-21/h7,9-14,19-20,26H,6,8,15-18H2,1-5H3,(H,30,33)/t19-,20+,26-/m0/s1	499.618	WIPGFEBUHVDPHK-UNVFRBQDSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC(=CC=C3)F)C		chebi:24995		lincs	LSM-22128;	;formula	C28H38FN3O4
chebi:16683		chebi:868	chebi:11411	chebi:19301		2,3,6-trihydroxypyridine		pyridine-2,3,6-triol	C5H5NO3	127.09814	2,3,6-trihydroxypyridine	YXJHZIOEJRCYHK-UHFFFAOYSA-N	Oc1ccc(O)c(O)n1	2,3,6-Trihydroxypyridine	InChI=1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9)				cas	39954-19-3;	;um-bbd_compid	c0475;	;kegg	C03458;	;formula	C5H5NO3
chebi:110410				2-[(1S,3S,4aR,9aS)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C25H29N3O5	C1CC1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5	451.516	InChI=1S/C25H29N3O5/c29-14-22-24-20(11-18(32-22)12-23(30)26-13-15-6-7-15)19-10-17(8-9-21(19)33-24)28-25(31)27-16-4-2-1-3-5-16/h1-5,8-10,15,18,20,22,24,29H,6-7,11-14H2,(H,26,30)(H2,27,28,31)/t18-,20+,22-,24-/m0/s1	TUZKBHQBMODFEV-FVSDWULHSA-N				lincs	LSM-21858;	;formula	C25H29N3O5
chebi:126057				1-[(2R,3R)-1-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(4-morpholinyl)ethanone		C25H30FN3O3	C1COCCN1CC(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4=CC=C(C=C4)F)CO)C5=CC=CC=C5	InChI=1S/C25H30FN3O3/c26-21-8-6-19(7-9-21)14-29-22(16-30)24(20-4-2-1-3-5-20)25(29)17-28(18-25)23(31)15-27-10-12-32-13-11-27/h1-9,22,24,30H,10-18H2/t22-,24+/m0/s1	BMVLNPVPSCCDDT-LADGPHEKSA-N	439.523				lincs	LSM-37624;	;formula	C25H30FN3O3
chebi:15388		chebi:59	chebi:10753		(+)-trans-carveol		(+)-trans-Carveol	(1R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol	152.23344	(1R,5S)-carveol	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m0/s1	(4S,6R)-trans-Carveol	C10H16O	CC(=C)[C@H]1CC=C(C)[C@H](O)C1	BAVONGHXFVOKBV-VHSXEESVSA-N		chebi:23046		beilstein	2206717;	;kegg	C11409;	;formula	C10H16O
chebi:98208				LSM-9587		593.711	InChI=1S/C32H36FN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(25-13-7-9-15-27(25)35(31)4)24-12-6-5-11-23(24)20-41-28(21)18-34(3)42(39,40)29-16-10-8-14-26(29)33/h5-16,21-22,28,37H,17-20H2,1-4H3/t21-,22-,28-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)C5=CC=CC=C5N2C)[C@H](C)CO	C32H36FN3O5S	PCQGWFREXHAZIT-DQCZWYHMSA-N		chebi:46867		lincs	LSM-9587;	;formula	C32H36FN3O5S
chebi:128532				[(1S)-7-methoxy-2-[(3-methoxyphenyl)methyl]-1',9-dimethyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		421.533	FSNYHUWNWFSPCW-JOCHJYFZSA-N	InChI=1S/C25H31N3O3/c1-26-14-25(15-26)16-28(12-17-6-5-7-18(10-17)30-3)22(13-29)24-23(25)20-9-8-19(31-4)11-21(20)27(24)2/h5-11,22,29H,12-16H2,1-4H3/t22-/m1/s1	C25H31N3O3	CN1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CC(=CC=C5)OC				lincs	LSM-40086;	;formula	C25H31N3O3
chebi:62548				3-oxodecanoyl-CoA(4-)		931.73500	InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t20-,24-,25-,26+,30-/m1/s1	C31H48N7O18P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxodecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}	3-oxodecanoyl-CoA	AZCVXMAPLHSIKY-HSJNEKGZSA-J	CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12				metacyc	CPD0-2123;	;formula	C31H48N7O18P3S
chebi:72619				alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbetabeta	C53H88N4O39	alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	1405.26920	InChI=1S/C53H88N4O39/c1-13(64)54-25-17(68)5-53(52(82)83,96-43(25)29(70)18(69)6-58)84-12-24-30(71)36(77)37(78)49(90-24)91-41-22(10-62)88-47(27(34(41)75)56-15(3)66)95-45-32(73)20(8-60)87-51(39(45)80)93-42-23(11-63)89-48(28(35(42)76)57-16(4)67)94-44-31(72)19(7-59)86-50(38(44)79)92-40-21(9-61)85-46(81)26(33(40)74)55-14(2)65/h17-51,58-63,68-81H,5-12H2,1-4H3,(H,54,64)(H,55,65)(H,56,66)(H,57,67)(H,82,83)/t17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32-,33+,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-,50-,51-,53+/m0/s1	PMFVCMDGDZQILO-MZEGNABGSA-N	N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine				pmid	19443021;	;formula	C53H88N4O39
chebi:128883				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		InChI=1S/C32H39N3O5/c1-22-18-35(23(2)21-36)32(38)28-17-26(33-31(37)16-24-8-6-5-7-9-24)12-15-29(28)40-30(22)20-34(3)19-25-10-13-27(39-4)14-11-25/h5-15,17,22-23,30,36H,16,18-21H2,1-4H3,(H,33,37)/t22-,23+,30+/m1/s1	RZTDCHBKGWJHSA-HFZPWKHCSA-N	545.670	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO	C32H39N3O5		chebi:22160		lincs	LSM-40435;	;formula	C32H39N3O5
chebi:120892				2-(2-methylphenoxy)-N-[2-(methylthio)phenyl]acetamide		InChI=1S/C16H17NO2S/c1-12-7-3-5-9-14(12)19-11-16(18)17-13-8-4-6-10-15(13)20-2/h3-10H,11H2,1-2H3,(H,17,18)	287.378	CC1=CC=CC=C1OCC(=O)NC2=CC=CC=C2SC	OBYDVAPFPGBXFJ-UHFFFAOYSA-N	C16H17NO2S		chebi:13248		lincs	LSM-32335;	;formula	C16H17NO2S
chebi:90088				(2R)-2-[(1R)-1-hydroxy-14-\{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl\}tetradecyl]hexacosanoic acid		InChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-40-46-52-58-64-70-78(80(82)83)79(81)71-65-59-53-47-41-35-39-45-51-57-63-69-77-73-76(77)68-62-56-50-44-38-34-33-37-43-49-55-61-67-75-72-74(75)66-60-54-48-42-36-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)/t74?,75?,76?,77?,78-,79-/m1/s1	1166.096	YNNVAJDZWYLBAO-KOOJLLMASA-N	C80H156O3	C(CCCCCC1C(C1)CCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCC2C(C2)CCCCCCCCCCCCCCCCCCCC	(2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoic acid		chebi:24654	chebi:25438		pmid	12055308;	;formula	C80H156O3
chebi:48433				angiotensin				chebi:25905		
chebi:113960				N-[[(4S,5R)-8-(3-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-pyridinecarboxamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)C(=O)C4=CC=NC=C4)[C@@H](C)CO	C28H30N4O5S	InChI=1S/C28H30N4O5S/c1-19-16-32(20(2)18-33)38(35,36)27-8-7-24(23-6-4-5-21(13-23)15-29)14-25(27)37-26(19)17-31(3)28(34)22-9-11-30-12-10-22/h4-14,19-20,26,33H,16-18H2,1-3H3/t19-,20-,26-/m0/s1	VWUCQBGGJOIZNN-DYLHXGEVSA-N	534.629		chebi:25529		lincs	LSM-25392;	;formula	C28H30N4O5S
chebi:17178		chebi:22567	chebi:2752	chebi:13838		anthocyanidin 3-glucoside 5-hydroxycinnamoylglucoside		OC[C@H]1OC(Oc2cc3c(OC4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O	755.65230	C36H35O18R2		chebi:22569		formula	C36H35O18R2
chebi:90114				Guinee green B(1+)		InChI=1S/C37H36N2O6S2/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45)/p+1	C37H37N2O6S2	C/1(=C(/C2=CC=C(C=C2)N(CC)CC3=CC(=CC=C3)S(O)(=O)=O)\\C4=CC=CC=C4)\\C=C/C(=[N+](\\CC5=CC(=CC=C5)S(O)(=O)=O)/CC)/C=C1	N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(phenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium	SRRJCDUOSQWHGS-UHFFFAOYSA-O	669.833				formula	C37H37N2O6S2
chebi:52778				tris(4,7-diphenyl-1,10-phenanthroline)ruthenium(II)		C72H48N6Ru	SWLIDTNABLVSBK-UHFFFAOYSA-N	InChI=1S/3C24H16N2.Ru/c3*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;/h3*1-16H;/q;;;+2	1098.26000	c1ccc(cc1)C1=CC=[N]2c3c1ccc1C(=CC=[N](c31)[Ru++]2123[N]4=CC=C(c5ccccc5)c5ccc6C(=CC=[N]1c6c45)c1ccccc1)c1ccccc1.c1ccc(cc1)C1=CC=[N]2c2c1ccc1C(=CC=[N]3c21)c1ccccc1	tris(4,7-diphenyl-1,10-phenanthroline-kappa(2)N(1),N(10))ruthenium(II)				gmelin	314704;	;formula	C72H48N6Ru
chebi:127658				LSM-39215		InChI=1S/C25H31FN2O5S/c1-5-7-19-10-11-24-22(12-19)33-23(17(2)14-28(18(3)16-29)34(24,31)32)15-27(4)25(30)20-8-6-9-21(26)13-20/h5-13,17-18,23,29H,14-16H2,1-4H3/t17-,18+,23-/m0/s1	HLWQBWVHAFMNAR-IXFSTUDKSA-N	490.589	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO	C25H31FN2O5S				lincs	LSM-39215;	;formula	C25H31FN2O5S
chebi:97190				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-oxanylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclopropylmethyl)acetamide		396.522	NCINSYYDRJCYKJ-NMLBUPMWSA-N	C21H36N2O5	C1C[C@@H]2[C@H](COC[C@H](CN2CC3CCOCC3)O)O[C@H]1CC(=O)NCC4CC4	InChI=1S/C21H36N2O5/c24-17-12-23(11-16-5-7-26-8-6-16)19-4-3-18(28-20(19)14-27-13-17)9-21(25)22-10-15-1-2-15/h15-20,24H,1-14H2,(H,22,25)/t17-,18+,19+,20-/m0/s1				lincs	LSM-8569;	;formula	C21H36N2O5
chebi:70981				6-formylpterin		2-amino-3,4-dihydro-4-oxo-6-pteridinecarboxaldehyde	2-amino-4-oxo-3,4-dihydropteridine-6-carbaldehyde	InChI=1S/C7H5N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1-2H,(H3,8,9,11,12,14)	2-amino-1,4-dihydro-4-oxo-6-pteridinecarboxaldehyde	2-amino-4-hydroxy-6-pteridinecarboxaldehyde	2-amino-4-hydroxy-6-formylpteridine	191.14690	2-amino-4-hydroxypteridine-6-carboxaldehyde	LLJAQDVNMGLRBD-UHFFFAOYSA-N	[H]C(=O)c1cnc2nc(N)[nH]c(=O)c2n1	Pterin-6-aldehyde	2-amino-4-hydroxy-6-pteridylcarboxaldehyde	2-amino-6-formylpteridin-4-one	C7H5N5O2		chebi:17478		cas	712-30-1;	;pmid	3753555	12856711	16019850	12713224	11165871	15006553	19165694	17978497	11708781	9144555	14570282	10699495	15964552	15964307	9507930	15190933;	;formula	C7H5N5O2;	;reaxys	192176
chebi:36574				diamminemercury(2+)		diamminemercury(II)	diamminemercury(2+)	[Hg(NH3)2](2+)	234.65112	GWMSFRRMDITVNA-UHFFFAOYSA-N	InChI=1S/Hg.2H3N/h;2*1H3/q+2;;	H6HgN2	[H][N]([H])([H])[Hg++][N]([H])([H])[H]				gmelin	217473;	;molbase	147;	;formula	H6HgN2
chebi:123732				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		605.788	C31H47N3O7S	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	XIVCQDXGZVVHDO-IFVFNEAISA-N	InChI=1S/C31H47N3O7S/c1-22-18-34(23(2)21-35)31(36)28-17-26(32-42(6,37)38)12-15-29(28)41-24(3)9-7-8-16-40-30(22)20-33(4)19-25-10-13-27(39-5)14-11-25/h10-15,17,22-24,30,32,35H,7-9,16,18-21H2,1-6H3/t22-,23+,24-,30+/m1/s1		chebi:24995		lincs	LSM-35174;	;formula	C31H47N3O7S
chebi:82556				Tris(2-methyl-1-aziridinyl)phosphine oxide		C9H18N3OP	CC1CN1P(=O)(N1CC1C)N1CC1C	Metepa	215.23250	InChI=1S/C9H18N3OP/c1-7-4-10(7)14(13,11-5-8(11)2)12-6-9(12)3/h7-9H,4-6H2,1-3H3	AVUYXHYHTTVPRX-UHFFFAOYSA-N				cas	57-39-6;	;kegg	C19556;	;formula	C9H18N3OP
chebi:89325				DG(22:5(7Z,10Z,13Z,16Z,19Z)/14:0/0:0)		Diacylglycerol(22:5/14:0)	DG(22:5/14:0)	Diacylglycerol	DAG(22:5n3/14:0)	Diglyceride	Diacylglycerol(22:5w3/14:0)	C39H66O5	ZVROWTOTBSWALZ-MTCOIHPXSA-N	DG(22:5n3/14:0)	DG(36:5)	DG(22:5w3/14:0)	O(C[C@](CO)(OC(CCCCCCCCCCCCC)=O)[H])C(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	Diacylglycerol(36:5)	Diacylglycerol(22:5n3/14:0)	DAG(36:5)	(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate	DAG(22:5w3/14:0)	614.940	DAG(22:5/14:0)	1-Docosapentaenoyl-2-myristoyl-sn-glycerol	InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,37,40H,3-4,6,8-10,12,14-15,18,21,23,25-36H2,1-2H3/b7-5-,13-11-,17-16-,20-19-,24-22-/t37-/m0/s1		chebi:18035		hmdb	HMDB07733;	;pmid	20671299;	;formula	C39H66O5
chebi:93449				4-[4-[(1-methyl-5-tetrazolyl)thio]-5-thieno[2,3-d]pyrimidinyl]benzonitrile		CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)C#N	InChI=1S/C15H9N7S2/c1-22-15(19-20-21-22)24-14-12-11(7-23-13(12)17-8-18-14)10-4-2-9(6-16)3-5-10/h2-5,7-8H,1H3	C15H9N7S2	351.412	HCEMNQMDDCPNJR-UHFFFAOYSA-N		chebi:35683		lincs	LSM-3858;	;formula	C15H9N7S2
chebi:96964				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C23H35N5O3/c1-18-12-28(19(2)16-29)23(30)10-7-11-27-14-21(24-25-27)17-31-22(18)15-26(3)13-20-8-5-4-6-9-20/h4-6,8-9,14,18-19,22,29H,7,10-13,15-17H2,1-3H3/t18-,19+,22+/m0/s1	C23H35N5O3	429.557	AIVZVDBTBOXKNA-NNMXDRDESA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-8343;	;formula	C23H35N5O3
chebi:87725				(R)-prasugrel		InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3/t19-/m1/s1	N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@H](C3=C(C=CC=C3)F)C(=O)C4CC4	373.443	5-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate	DTGLZDAWLRGWQN-LJQANCHMSA-N	C20H20FNO3S		chebi:87723		formula	C20H20FNO3S
chebi:127558				1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C37H48N4O7	660.801	WAZWVLWQIWHNSB-PVLYCHHLSA-N	InChI=1S/C37H48N4O7/c1-25-20-41(26(2)23-42)36(43)31-18-29(38-37(44)39-30-14-16-33-34(19-30)47-24-46-33)13-15-32(31)48-27(3)10-8-9-17-45-35(25)22-40(4)21-28-11-6-5-7-12-28/h5-7,11-16,18-19,25-27,35,42H,8-10,17,20-24H2,1-4H3,(H2,38,39,44)/t25-,26-,27-,35+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC=CC=C5		chebi:24995		lincs	LSM-39115;	;formula	C37H48N4O7
chebi:17510		chebi:14085	chebi:10521	chebi:23550		dTDP-D-fucose		C16H26N2O15P2	thymidine 5'-[3-(6-deoxy-D-galactopyranosyl) dihydrogen diphosphate]	C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O	548.32964	InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11+,12+,13-,15?/m1/s1	ZOSQFDVXNQFKBY-WDQPOOCWSA-N				formula	C16H26N2O15P2
chebi:38743				dimethoxyflavanone		dimethoxyflavanones		chebi:25240		formula	
chebi:75678				delphinidin 3-O-(6-O-acetyl-beta-D-glucoside)		Delphinidin 3-(6''-acetyl-glucoside)	507.42090	C23H23O13	Delphinidin 3-(acetyl-glucoside)	QPXIWIXIRHZIMM-OXUVVOBNSA-O	CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1/t17-,19-,20+,21-,23-/m1/s1	Delphinidin 3-(6''-acetylglucoside)	5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl 6-O-acetyl-beta-D-glucopyranoside	Delphinidin 3-(acetylglucoside)		chebi:22798		hmdb	HMDB38004;	;reaxys	9602890;	;formula	C23H23O13;	;lipid_maps_instance	LMPK12010291
chebi:36001				heptadecenoic acid		heptadecenoic acids	17:1	C17:1		chebi:15904	chebi:25413		formula	
chebi:94353				3-(diphenylmethyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane		InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3	CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4	C21H25NO	307.430	GIJXKZJWITVLHI-UHFFFAOYSA-N				lincs	LSM-5012;	;formula	C21H25NO
chebi:60355				(S)-ethosuximide		CC[C@@]1(C)CC(=O)NC1=O	C7H11NO2	(+)-ethosuximide	141.16770	(S)-2-methyl-2-ethylsuccinimide	(3S)-3-ethyl-3-methylpyrrolidine-2,5-dione	HAPOVYFOVVWLRS-ZETCQYMHSA-N	(S)-(+)-ethosuximide	InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/t7-/m0/s1		chebi:4887		reaxys	4662663;	;formula	C7H11NO2
chebi:123341				2-(2,5-dimethoxyphenyl)-5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazole		388.417	InChI=1S/C23H20N2O4/c1-26-18-10-8-16(9-11-18)15-4-6-17(7-5-15)22-24-25-23(29-22)20-14-19(27-2)12-13-21(20)28-3/h4-14H,1-3H3	COC1=CC=C(C=C1)C2=CC=C(C=C2)C3=NN=C(O3)C4=C(C=CC(=C4)OC)OC	C23H20N2O4	RAHPVBUEPPVRKE-UHFFFAOYSA-N				lincs	LSM-34784;	;formula	C23H20N2O4
chebi:95601				(8S,9S)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C23H35N5O4	445.556	InChI=1S/C23H35N5O4/c1-17-11-28(18(2)15-29)23(31)5-4-10-27-13-20(24-25-27)16-32-22(17)14-26(3)12-19-6-8-21(30)9-7-19/h6-9,13,17-18,22,29-30H,4-5,10-12,14-16H2,1-3H3/t17-,18+,22+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)O)N=N2)[C@H](C)CO	YNSZNIPNNMZZOV-NJNPRVFISA-N		chebi:24995		lincs	LSM-6980;	;formula	C23H35N5O4
chebi:90448				alpha-NeupAc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-NeupAc-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		InChI=1S/C112H184N8O82/c1-26(135)113-51-34(143)9-111(109(170)171,199-87(51)59(147)36(145)11-121)201-92-65(153)42(17-127)178-105(79(92)167)192-85-46(21-131)183-98(55(70(85)158)117-30(5)139)194-89-63(151)40(15-125)176-102(76(89)164)189-82-48(23-133)185-100(57(72(82)160)119-32(7)141)197-94-74(162)61(149)38(13-123)180-107(94)174-25-50-67(155)91(78(166)104(187-50)191-84-45(20-130)182-97(54(69(84)157)116-29(4)138)188-81-44(19-129)175-96(169)53(68(81)156)115-28(3)137)196-108-95(75(163)62(150)39(14-124)181-108)198-101-58(120-33(8)142)73(161)83(49(24-134)186-101)190-103-77(165)90(64(152)41(16-126)177-103)195-99-56(118-31(6)140)71(159)86(47(22-132)184-99)193-106-80(168)93(66(154)43(18-128)179-106)202-112(110(172)173)10-35(144)52(114-27(2)136)88(200-112)60(148)37(146)12-122/h34-108,121-134,143-169H,9-25H2,1-8H3,(H,113,135)(H,114,136)(H,115,137)(H,116,138)(H,117,139)(H,118,140)(H,119,141)(H,120,142)(H,170,171)(H,172,173)/t34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66-,67+,68+,69+,70+,71+,72+,73+,74-,75-,76+,77+,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,111-,112-/m0/s1	alpha-NeuAc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-NeuAc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	RAGBQPQHZGMGLN-ZHPITICVSA-N	[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O[C@]%13(O[C@]([C@@H]([C@H](C%13)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%14[C@@H]([C@H]([C@@H](O[C@@H]%14CO)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@@H]%15CO)O)NC(C)=O)O)NC(C)=O)O	2954.668	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	Neu5Aca2-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-6(Neu5Aca2-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	C112H184N8O82	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6(Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta				pmid	25568069;	;formula	C112H184N8O82
chebi:103556				4,4,4-trifluoro-N-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)35-23-10-11-25-24(15-23)28(40)37(21(4)18-38)16-20(3)26(42-14-8-7-9-22(5)43-25)17-36(6)27(39)12-13-30(31,32)33/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H2,34,35,41)/t20-,21-,22+,26-/m0/s1	C30H47F3N4O6	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	616.714	NPRRWKGRZALGNG-IFOBJOEFSA-N		chebi:24995		lincs	LSM-14900;	;formula	C30H47F3N4O6
chebi:107411				1-[4-(2,3-dimethylphenyl)-1-piperazinyl]-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)-1-propanone		CC1CC(NC(=S)N1CCC(=O)N2CCN(CC2)C3=CC=CC(=C3C)C)(C)C	C22H34N4OS	JDNVZZJNIMPBEL-UHFFFAOYSA-N	402.598	InChI=1S/C22H34N4OS/c1-16-7-6-8-19(18(16)3)24-11-13-25(14-12-24)20(27)9-10-26-17(2)15-22(4,5)23-21(26)28/h6-8,17H,9-15H2,1-5H3,(H,23,28)				lincs	LSM-18765;	;formula	C22H34N4OS
chebi:108674				N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		BTSOZOCIIHDJJX-YTZAWJCFSA-N	620.083	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO	C27H33ClF3N3O6S	InChI=1S/C27H33ClF3N3O6S/c1-17-14-34(18(2)16-35)26(37)13-19-12-21(32-25(36)10-11-27(29,30)31)6-9-23(19)40-24(17)15-33(3)41(38,39)22-7-4-20(28)5-8-22/h4-9,12,17-18,24,35H,10-11,13-16H2,1-3H3,(H,32,36)/t17-,18+,24+/m1/s1		chebi:35358		lincs	LSM-20073;	;formula	C27H33ClF3N3O6S
chebi:94610				(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol		HSTZMXCBWJGKHG-OUUBHVDSSA-N	C20H22O8	InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/t16-,17-,18+,19-,20-/m1/s1	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O	390.385				lincs	LSM-5542;	;formula	C20H22O8
chebi:85580				(1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate(2-)		ACZNEKUZDVGTFM-RVJQKOHUSA-L	(2R)-2-azaniumyl-3-{[(R,2S)-2-hydroxy-1-phosphonatopropyl]sulfanyl}propanoate	C6H12NO6PS	C[C@H](O)[C@@H](SC[C@H]([NH3+])C([O-])=O)P([O-])([O-])=O	257.20200	InChI=1S/C6H14NO6PS/c1-3(8)6(14(11,12)13)15-2-4(7)5(9)10/h3-4,6,8H,2,7H2,1H3,(H,9,10)(H2,11,12,13)/p-2/t3-,4-,6+/m0/s1		chebi:33558		formula	C6H12NO6PS
chebi:29527				Avermectin A1b monosaccharide		InChI=1S/C41H60O11/c1-22(2)35-25(5)15-16-40(52-35)20-30-18-29(51-40)14-13-24(4)36(50-33-19-32(45-8)34(42)27(7)48-33)23(3)11-10-12-28-21-47-38-37(46-9)26(6)17-31(39(43)49-30)41(28,38)44/h10-13,15-17,22-23,25,27,29-38,42,44H,14,18-21H2,1-9H3/b11-10+,24-13+,28-12+/t23-,25-,27-,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,40+,41+/m0/s1	C41H60O11	MNFOHFDPWDCPHJ-UIQVAGRUSA-N	CO[C@H]1C[C@H](O[C@H]2[C@@H](C)\\C=C\\C=C3/CO[C@@H]4[C@H](OC)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\\C=C2/C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1O	Avermectin A1b monosaccharide	728.910				kegg	C11966;	;formula	C41H60O11
chebi:132895				oxofangchirine		InChI=1S/C37H34N2O7/c1-39-15-13-24-19-32(43-4)36(44-5)37-33(24)27(39)16-21-6-11-28(41-2)30(17-21)45-25-9-7-22(8-10-25)35(40)34-26-20-31(46-37)29(42-3)18-23(26)12-14-38-34/h6-12,14,17-20,27H,13,15-16H2,1-5H3	6,6',7,12-tetramethoxy-2-methyl-1',2',3',4'-tetradehydroberbaman-15'-one	C37H34N2O7	618.676	O1C=2C=C3C(=CC2OC)C=CN=C3C(=O)C4=CC=C(OC=5C=C(CC6N(CCC=7C6=C1C(OC)=C(OC)C7)C)C=CC5OC)C=C4	INUHRHLZFLIFNB-UHFFFAOYSA-N		chebi:35618		cas	102516-53-0;	;knapsack	C00025994;	;pmid	3728032;	;formula	C37H34N2O7
chebi:85443				(3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA		1078.00700	SMXVAIMPVOMQLT-OBGVZRINSA-N	(3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-coenzyme A	C43H66N7O17P3S	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC\\C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3E,7Z,10Z,13Z,16Z,19Z)-docosa-3,7,10,13,16,19-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,21-22,30-32,36-38,42,53-54H,4,7,10,13,16,19-20,23-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-11-,15-14-,18-17-,22-21+/t32-,36-,37-,38+,42-/m1/s1		chebi:33184	chebi:27700		formula	C43H66N7O17P3S
chebi:115500				4-methyl-N-[2-methyl-1,3-bis[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propan-2-yl]benzamide		InChI=1S/C18H21N5O5/c1-11-5-7-14(8-6-11)15(24)19-18(4,9-25-16-12(2)20-27-22-16)10-26-17-13(3)21-28-23-17/h5-8H,9-10H2,1-4H3,(H,19,24)	C18H21N5O5	CC1=CC=C(C=C1)C(=O)NC(C)(COC2=NON=C2C)COC3=NON=C3C	QAIBPFAWVINELY-UHFFFAOYSA-N	387.391		chebi:22702		lincs	LSM-26957;	;formula	C18H21N5O5
chebi:101630				N-[(2R,3R)-4-[[(2R)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		XFQUVXMASIHRAZ-IECBHUPTSA-N	InChI=1S/C25H34N2O7S/c1-17-6-9-21(10-7-17)35(30,31)27(19(3)15-28)13-18(2)24(32-5)14-26(4)25(29)20-8-11-22-23(12-20)34-16-33-22/h6-12,18-19,24,28H,13-16H2,1-5H3/t18-,19-,24+/m1/s1	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@@H](C)[C@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC)[C@H](C)CO	506.614	C25H34N2O7S		chebi:35358		lincs	LSM-12993;	;formula	C25H34N2O7S
chebi:1655				3-Oxotetradecanoyl-[acp]		3-Oxotetradecanoyl-[acp]	3-Oxotetradecanoyl-[acyl-carrier protein]	CCCCCCCCCCCC(=O)CC(=O)S[*]	C14H25O2SR		chebi:84646		kegg	C05759;	;formula	C14H25O2SR
chebi:125655				N-hydroxy-3-[1-methyl-4-[(4-methylphenyl)-oxomethyl]-2-pyrrolyl]-2-propenamide		C16H16N2O3	284.310	InChI=1S/C16H16N2O3/c1-11-3-5-12(6-4-11)16(20)13-9-14(18(2)10-13)7-8-15(19)17-21/h3-10,21H,1-2H3,(H,17,19)	JUNHQBJCWZVSAT-UHFFFAOYSA-N	CC1=CC=C(C=C1)C(=O)C2=CN(C(=C2)C=CC(=O)NO)C		chebi:76224		lincs	LSM-37216;	;formula	C16H16N2O3
chebi:115232				(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		InChI=1S/C25H41N5O5/c1-15(2)26-24(32)28-19-9-10-20-21(11-19)35-14-18(6)30(25(33)27-16(3)4)12-17(5)22(34-8)13-29(7)23(20)31/h9-11,15-18,22H,12-14H2,1-8H3,(H,27,33)(H2,26,28,32)/t17-,18+,22-/m0/s1	C25H41N5O5	JABHCOSNXLYONB-SVMVAKDDSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	491.625		chebi:24995		lincs	LSM-26690;	;formula	C25H41N5O5
chebi:52599				ganglioside GA2 II3,III3-bis-sulfate		C39H69N2O24S2R	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]3NC(C)=O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O	ganglioside GA2 II3,III3-bis-sulfates	1029.12900	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-3-O-sulfo-alpha-D-galactopyranosyl-(1->4)-3-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide		chebi:36508		formula	C39H69N2O24S2R
chebi:92556				3-nitro-4-(phenylthio)quinoline		C1=CC=C(C=C1)SC2=C(C=NC3=CC=CC=C32)[N+](=O)[O-]	ADSOEWOILXZRRA-UHFFFAOYSA-N	InChI=1S/C15H10N2O2S/c18-17(19)14-10-16-13-9-5-4-8-12(13)15(14)20-11-6-2-1-3-7-11/h1-10H	C15H10N2O2S	282.319				lincs	LSM-2695;	;formula	C15H10N2O2S
chebi:9778				Tuliposide B		294.256	Tuliposide B	OCC(O)C(=C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C11H18O9	InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5?,6-,7-,8+,9-,11+/m1/s1	KVRQQFBSAHPTAB-FUYPYFFWSA-N				cas	19870-33-8;	;kegg	C08570;	;knapsack	C00001328;	;formula	C11H18O9
chebi:64543				fonsecin		2,5,8-trihydroxy-6-methoxy-2-methyl-2,3-dihydro-4H-benzo[g]chromen-4-one	C15H14O6	InChI=1S/C15H14O6/c1-15(19)6-9(17)13-11(21-15)4-7-3-8(16)5-10(20-2)12(7)14(13)18/h3-5,16,18-19H,6H2,1-2H3	COc1cc(O)cc2cc3OC(C)(O)CC(=O)c3c(O)c12	FKCYENFBFZUSDP-UHFFFAOYSA-N	290.26810		chebi:64542		cas	3748-39-8;	;pmid	18205129	21277986	22377027;	;formula	C15H14O6;	;reaxys	1257750
chebi:36224				alpha-mannobiose		C12H22O11	4-O-beta-D-mannopyranosyl-alpha-D-mannopyranose	GUBGYTABKSRVRQ-TYAPZPMWSA-N	beta-D-mannopyranosyl-(1->4)-alpha-D-mannopyranose	342.29648	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11+,12+/m1/s1		chebi:25164		beilstein	5290491;	;formula	C12H22O11
chebi:40308				2-amino-3,5-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one		150.13820	InChI=1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h2H,1H2,(H3,7,9,10,11)	2-amino-3,5-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one	LOSIULRWFAEMFL-UHFFFAOYSA-N	7-DEAZAGUANINE	C6H6N4O	[H]N([H])c1nc2N=C([H])C([H])([H])c2c(=O)n1[H]				pdbechem	7DG;	;formula	C6H6N4O
chebi:111283				5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-4-pyrazolecarboxylic acid [2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl] ester		ZTTBMJFGNVFXSK-UHFFFAOYSA-N	423.251	InChI=1S/C18H16Cl2N4O4/c1-10-7-14(23-28-10)21-15(25)9-27-18(26)16-11(2)22-24(17(16)20)8-12-5-3-4-6-13(12)19/h3-7H,8-9H2,1-2H3,(H,21,23,25)	CC1=CC(=NO1)NC(=O)COC(=O)C2=C(N(N=C2C)CC3=CC=CC=C3Cl)Cl	C18H16Cl2N4O4				lincs	LSM-22739;	;formula	C18H16Cl2N4O4
chebi:84875				16-methyloctadecanoic acid		16-methyloctadecanoic acid	InChI=1S/C19H38O2/c1-3-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)	PCGKIWPTIJPQHI-UHFFFAOYSA-N	298.50380	CCC(C)CCCCCCCCCCCCCCC(O)=O	Anteisononadecanoic acid	C19H38O2	16-methylstearic acid		chebi:15904	chebi:39417	chebi:62499		cas	17001-28-4;	;reaxys	1726005;	;pmid	16842768;	;formula	C19H38O2;	;lipid_maps_instance	LMFA01020016
chebi:131824				4a,4b-dimethylhexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone		4a,4b-dimethylhexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,4,5,7(3H,6H)-tetrone	thymine dimer	252.227	cyclobutane thymine dimer	InChI=1S/C10H12N4O4/c1-9-3(11-7(17)13-5(9)15)4-10(9,2)6(16)14-8(18)12-4/h3-4H,1-2H3,(H2,11,13,15,17)(H2,12,14,16,18)	ASJWEHCPLGMOJE-UHFFFAOYSA-N	C10H12N4O4	C12NC(NC(C1(C)C3(C2NC(NC3=O)=O)C)=O)=O				pmid	22817898;	;formula	C10H12N4O4;	;reaxys	621774
chebi:86131				5alpha-cholesta-8,14-dien-3beta-ol		3beta-hydroxy-5alpha-cholest-8,14-diene	5alpha-cholesta-8,14-dien-3beta-ol	5alpha-cholest-8,14-dien-3beta-ol	CC(C)CCC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3	AWBZPJQUWZBRII-CXDHQSPESA-N	C27H44O	384.63770	(3beta,5alpha)-cholesta-8,14-dien-3-ol	InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h12,18-21,23,28H,6-11,13-17H2,1-5H3/t19-,20+,21+,23-,26+,27-/m1/s1		chebi:35348		pmid	23466819;	;formula	C27H44O;	;reaxys	3217099
chebi:130581				1-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		InChI=1S/C33H56N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h15-16,18,23-27,31,38H,7-14,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25-,26-,31+/m1/s1	LVWPDIFFHCBIRV-KUXNCQQFSA-N	C33H56N4O5	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3	588.823		chebi:24995		lincs	LSM-42130;	;formula	C33H56N4O5
chebi:64146				1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidinium(1+)		C19H26NS	InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2/p+1	1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidinium	RGSVXQJPSWZXOP-UHFFFAOYSA-O	BTCP(1+)	300.48100	C1CC[NH+](CC1)C1(CCCCC1)c1cc2ccccc2s1				formula	C19H26NS
chebi:4720				DuP 697		AJFTZWGGHJXZOB-UHFFFAOYSA-N	411.311	C17H12BrFO2S2	InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3	DuP 697	CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1				cas	88149-94-4;	;lincs	LSM-2119;	;kegg	C11704;	;formula	C17H12BrFO2S2
chebi:53661				alexidine		alexidina	bisguadine	C26H56N10	InChI=1S/C26H56N10/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36)	N,N'-bis(2-ethylhexyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide	508.78980	LFVVNPBBFUSSHL-UHFFFAOYSA-N	alexidine	CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC	alexidinum	N,N''''-hexane-1,6-diylbis[N'-(2-ethylhexyl)(imidodicarbonimidic diamide)]	1,1'-Hexamethylenebis(5-(2-ethylhexyl)biguanide)				wikipedia	Alexidine;	;cas	22573-93-9;	;lincs	LSM-4432;	;formula	C26H56N10;	;beilstein	2404807;	;patent	CN101624356;	;pmid	265389	381628	24139264	10848923	23492900	22495680	23970139	22152633;	;reaxys	2404807
chebi:105166				3-[[4-(2-benzofuranyl)-2-thiazolyl]methyl]-2-[(dimethylamino)methyl]-4-quinazolinone		CN(C)CC1=NC2=CC=CC=C2C(=O)N1CC3=NC(=CS3)C4=CC5=CC=CC=C5O4	C23H20N4O2S	416.497	InChI=1S/C23H20N4O2S/c1-26(2)12-21-24-17-9-5-4-8-16(17)23(28)27(21)13-22-25-18(14-30-22)20-11-15-7-3-6-10-19(15)29-20/h3-11,14H,12-13H2,1-2H3	UTVJAJZRXFBKKN-UHFFFAOYSA-N				lincs	LSM-16529;	;formula	C23H20N4O2S
chebi:73860				Gly-Arg		glycyl-L-arginine	GR	glycylarginine	Gly-L-Arg	Glycyl-Arginine	231.25230	C8H17N5O3	JLXVRFDTDUGQEE-YFKPBYRVSA-N	NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O	InChI=1S/C8H17N5O3/c9-4-6(14)13-5(7(15)16)2-1-3-12-8(10)11/h5H,1-4,9H2,(H,13,14)(H,15,16)(H4,10,11,12)/t5-/m0/s1		chebi:46761		hmdb	HMDB28835;	;reaxys	1728922;	;formula	C8H17N5O3
chebi:65929				(2S*,3R*)-2,3-dihydro-7-hydroxy-2,3-dimethyl-2-[4,8-dimethyl-3(E),7-nonadien-6-onyl]-furo[3,2-c]coumarin		InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(29-24)19-9-8-17(25)13-20(19)28-23(21)27/h7-9,11,13,16,25H,6,10,12H2,1-5H3/b15-7+/t16-,24+/m0/s1	396.47610	VFFCJVAKVAWFMA-TVBPSSQPSA-N	(2R*,3S*)-2-[(3E)-4,8-dimethyl-6-oxonona-3,7-dien-1-yl]-7-hydroxy-2,3-dimethyl-2,3-dihydro-4H-furo[3,2-c]chromen-4-one	C[C@H]1c2c(O[C@]1(C)CC\\C=C(/C)CC(=O)C=C(C)C)c1ccc(O)cc1oc2=O	C24H28O5		chebi:17087		pmid	15043424	11558588;	;formula	C24H28O5
chebi:28191		chebi:2238	chebi:20696		6-alpha-maltosylglucose		6-alpha-Maltosylglucose	InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)18(32-4)34-15-5(2-20)33-17(14(28)11(15)25)30-3-6-8(22)9(23)12(26)16(29)31-6/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16?,17+,18-/m1/s1	OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	C18H32O16	QSESWLKFTMBIPZ-UCFFOQEWSA-N	6-alpha-maltosylglucose	504.438				kegg	C03367;	;formula	C18H32O16
chebi:74017				18-carboxy-19,20-dinor-leukotriene E4		(4Z,7Z,9E,11E,13R,14S)-13-(L-cystein-S-yl)-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid	18-carboxy-dinor-leukotriene E4	C21H31NO7S	OXCSBZDIZXLXRX-AVYHYKEVSA-N	InChI=1S/C21H31NO7S/c22-16(21(28)29)15-30-18(17(23)11-10-14-20(26)27)12-8-6-4-2-1-3-5-7-9-13-19(24)25/h1-2,4-8,12,16-18,23H,3,9-11,13-15,22H2,(H,24,25)(H,26,27)(H,28,29)/b2-1-,6-4+,7-5-,12-8+/t16-,17-,18+/m0/s1	(4Z,7Z,9E,11E,13R,14S)-13-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid	18-carboxy-19,20-dinor-LTE4	[H][C@](N)(CS[C@H](\\C=C\\C=C\\C=C/C\\C=C/CCC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O	18-carboxy-dinor-LTE4	441.53800		chebi:27532	chebi:27093	chebi:35681	chebi:23899	chebi:83822		hmdb	HMDB12607;	;reaxys	4588801;	;formula	C21H31NO7S;	;pmid	2174886	8484009	7663693
chebi:29213				sulfinic acid		66.08068	H2O2S	BUUPQKDIAURBJP-UHFFFAOYSA-N	InChI=1S/H2O2S/c1-3-2/h3H,(H,1,2)	[H]S(O)=O	HSHO2	hydridohydroxidooxidosulfur	[SHO(OH)]	sulfinic acid				gmelin	404610;	;formula	H2O2S
chebi:108932				N-(4-hydroxyphenyl)-N-methyl-N'-thiophen-2-ylsulfonylbenzenecarboximidamide		WUQOBLLHKQLYFX-UHFFFAOYSA-N	C18H16N2O3S2	CN(C1=CC=C(C=C1)O)C(=NS(=O)(=O)C2=CC=CS2)C3=CC=CC=C3	372.464	InChI=1S/C18H16N2O3S2/c1-20(15-9-11-16(21)12-10-15)18(14-6-3-2-4-7-14)19-25(22,23)17-8-5-13-24-17/h2-13,21H,1H3				lincs	LSM-20330;	;formula	C18H16N2O3S2
chebi:61654				cholesteryl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactoside		cholest-5-en-3beta-yl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactoside	cholesteryl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactopyranoside	ACGal C15SSEt	SIGLWDZXQNQLSZ-FBJDSAPASA-N	InChI=1S/C50H88O7S2/c1-7-58-59-32-19-17-15-13-11-9-8-10-12-14-16-18-23-44(51)55-34-43-45(52)46(53)47(54)48(57-43)56-38-28-30-49(5)37(33-38)24-25-39-41-27-26-40(36(4)22-20-21-35(2)3)50(41,6)31-29-42(39)49/h24,35-36,38-43,45-48,52-54H,7-23,25-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,43-,45+,46+,47-,48-,49+,50-/m1/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCSSCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C	865.36000	C50H88O7S2	cholest-5-en-3beta-yl 6-O-[15-(ethyldisulfanyl)pentadecanoyl]-beta-D-galactopyranoside		chebi:35489	chebi:61629		reaxys	20379968;	;formula	C50H88O7S2;	;pmid	20143357
chebi:123307				5-cyano-6-phenoxy-2-phenyl-3-pyridinecarboxylic acid ethyl ester		VTKBDLHBAOQTAO-UHFFFAOYSA-N	InChI=1S/C21H16N2O3/c1-2-25-21(24)18-13-16(14-22)20(26-17-11-7-4-8-12-17)23-19(18)15-9-5-3-6-10-15/h3-13H,2H2,1H3	CCOC(=O)C1=C(N=C(C(=C1)C#N)OC2=CC=CC=C2)C3=CC=CC=C3	C21H16N2O3	344.364				lincs	LSM-34750;	;formula	C21H16N2O3
chebi:101743				2-[(2R,3S,6S)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(4-morpholinyl)propyl]acetamide		InChI=1S/C21H30FN3O6S/c22-17-4-1-2-5-20(17)32(28,29)24-18-7-6-16(31-19(18)15-26)14-21(27)23-8-3-9-25-10-12-30-13-11-25/h1-2,4-7,16,18-19,24,26H,3,8-15H2,(H,23,27)/t16-,18+,19+/m1/s1	C21H30FN3O6S	XLDWFJCTUAPIOT-NEWSRXKRSA-N	471.545	C1COCCN1CCCNC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3F		chebi:35358		lincs	LSM-13105;	;formula	C21H30FN3O6S
chebi:102795				LSM-14141		FIIWKRFZHSLQJE-TXXKVYMASA-N	InChI=1S/C28H29N3O3/c1-18(20-10-6-3-7-11-20)29-27(33)25-22(17-32)23-16-31-24(26(25)30-23)15-14-21(28(31)34)13-12-19-8-4-2-5-9-19/h2-15,18,22-23,25-26,30,32H,16-17H2,1H3,(H,29,33)/t18-,22+,23+,25-,26-/m0/s1	C28H29N3O3	C[C@@H](C1=CC=CC=C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C=CC5=CC=CC=C5)[C@@H]2N3)CO	455.549				lincs	LSM-14141;	;formula	C28H29N3O3
chebi:120330				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3-oxanyl]cyclobutanecarboxamide		InChI=1S/C21H30N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,14,16-19,24H,5,8-13H2,1H3,(H,22,25)(H,23,26)/t14-,17-,18+,19+/m1/s1	C21H30N2O4	PHXITHQOKRDDQC-OAOYMFHYSA-N	374.475	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3CCC3				lincs	LSM-31773;	;formula	C21H30N2O4
chebi:53488				(7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid		(7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoic acid	docosa-7Z,10Z,13Z,16Z,19Z-pentaenoic acid	all-cis-7,10,13,16,19-docosapentaenoic acid	(all Z)-7,10,13,16,19-Docosapentaenoic acid	C22H34O2	330.50420	InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-	YUFFSWGQGVEMMI-JLNKQSITSA-N	DPA	Docosa-7c,10c,13c,16c,19c-pentaensaeure	cis-7,10,13,16,19-Docosapentaenoic acid	Docosapentaenoic acid	clupanodonic acid	docosapentaenoic acid	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(O)=O	(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid		chebi:61204	chebi:25681		pmid	6469703	17291553;	;beilstein	2287314;	;kegg	C16513;	;hmdb	HMDB06528;	;formula	C22H34O2;	;lipid_maps_instance	LMFA04000044;	;cas	24880-45-3;	;reaxys	2287314;	;metacyc	CPD-13792
chebi:50848				loteprednol		chloromethyl 11beta,17alpha-dihydroxy-3-oxoandrosta-1,4-diene-17beta-carboxylate	InChI=1S/C21H27ClO5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,18(25)27-11-22)20(15,2)10-16(24)17(14)19/h5,7,9,14-17,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,19-,20-,21-/m0/s1	loteprednol	C21H27ClO5	394.88878	YPZVAYHNBBHPTO-MXRBDKCISA-N	[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)OCCl		chebi:77166		cas	129260-79-3;	;drugbank	DB00873;	;formula	C21H27ClO5
chebi:2106				5-[(E)-caffeoyl]shikimic acid		5-caffeoylshikimic acid	C16H16O8	(3R,4R,5R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid	C1(=CC=C(C(=C1)O)O)/C=C/C(O[C@H]2[C@@H]([C@@H](C=C(C2)C(=O)O)O)O)=O	QMPHZIPNNJOWQI-GDDAOPKQSA-N	InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+/t12-,13-,15-/m1/s1	5-(trans-caffeoyl)shikimic acid	336.294		chebi:33308	chebi:79020	chebi:23483		kegg	C10434;	;formula	C16H16O8;	;cas	73263-62-4;	;metacyc	CAFFEOYLSHIKIMATE;	;reaxys	5610056;	;knapsack	C00002720;	;pmid	23950498	19579182
chebi:15226				tetrathionate(2-)		disulfanedisulfonate	[O3SSSSO3](2-)	2,2,5,5-tetraoxido-1,6-dioxy-2,3,4,5-tetrasulfy-[6]catenate(2-)	O6S4	InChI=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2	Tetrathionate	bis[(trioxidosulfato)sulfate](S--S)(2-)	tetrathionate	HPQYKCJIWQFJMS-UHFFFAOYSA-L	tetrathionate ion(2-)	[O-]S(=O)(=O)SSS([O-])(=O)=O	Tetrathionat	224.26040	[S4O6](2-)				cas	15536-54-6;	;kegg	C02084;	;gmelin	3301;	;formula	O6S4
chebi:73077				3-hydroxyoctadecanoylcarnitine		InChI=1S/C25H49NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h22-23,27H,5-21H2,1-4H3	3-[(3-hydroxyoctadecanoyl)oxy]-4-(trimethylammonio)butanoate	443.66030	3-[(3-hydroxyoctadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate	CCCCCCCCCCCCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	C25H49NO5	PWZJXSPDNGIODC-UHFFFAOYSA-N	3-hydroxystearoylcarnitine		chebi:33308	chebi:17387		pmid	23315938;	;formula	C25H49NO5
chebi:130036				1-[(1S,2aS,8bS)-1-(hydroxymethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-2-yl]-2-(2-pyridinyl)ethanone		C18H19N3O2	SSAZKPRPAYUHJV-NUJGCVRESA-N	309.363	InChI=1S/C18H19N3O2/c22-11-16-18-13-6-1-2-7-14(13)20-10-15(18)21(16)17(23)9-12-5-3-4-8-19-12/h1-8,15-16,18,20,22H,9-11H2/t15-,16-,18+/m1/s1	C1[C@@H]2[C@@H]([C@H](N2C(=O)CC3=CC=CC=N3)CO)C4=CC=CC=C4N1				lincs	LSM-41587;	;formula	C18H19N3O2
chebi:34884				Naphthyl-2-methyl-succinyl-CoA		Naphthyl-2-methyl-succinyl-CoA	C36H48N7O19P3S	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)Cc1ccc2ccccc2c1	InChI=1S/C36H48N7O19P3S/c1-36(2,30(48)33(49)39-10-9-25(44)38-11-12-66-35(50)23(15-26(45)46)14-20-7-8-21-5-3-4-6-22(21)13-20)17-59-65(56,57)62-64(54,55)58-16-24-29(61-63(51,52)53)28(47)34(60-24)43-19-42-27-31(37)40-18-41-32(27)43/h3-8,13,18-19,23-24,28-30,34,47-48H,9-12,14-17H2,1-2H3,(H,38,44)(H,39,49)(H,45,46)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/t23?,24-,28-,29-,30?,34-/m1/s1	BLFNYMNSRZKVBB-OUXQTKLWSA-N	1007.791				cas	830357-87-4;	;kegg	C14116;	;formula	C36H48N7O19P3S
chebi:27897		chebi:9769	chebi:27163		tryptophan		Tryptophan	C11H12N2O2	triptofano	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)	beta-3-indolylalanine	204.22526	Htrp	tryptophane	alpha-amino-beta-3-indolepropionic acid	2-amino-3-(1H-indol-3-yl)propanoic acid	Trp	tryptophan	QIVBCDIJIAJPQS-UHFFFAOYSA-N	NC(Cc1c[nH]c2ccccc12)C(O)=O	W	alpha-Amino-beta-(3-indolyl)-propionic acid		chebi:33856	chebi:33704		wikipedia	Tryptophan;	;beilstein	86196;	;lincs	LSM-36836;	;kegg	C00806;	;gmelin	4532;	;formula	C11H12N2O2;	;cas	54-12-6;	;pmid	17439666	22264337;	;knapsack	C00001396;	;reaxys	86196
chebi:131063				(2S)-2-[(4S,5R)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		QSEJYNGOCYTBNI-WOVHNISZSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO	C27H37N3O4S	InChI=1S/C27H37N3O4S/c1-20-16-30(21(2)19-31)35(32,33)27-13-12-23(22-9-5-4-6-10-22)15-25(27)34-26(20)18-29(3)17-24-11-7-8-14-28-24/h7-9,11-15,20-21,26,31H,4-6,10,16-19H2,1-3H3/t20-,21-,26-/m0/s1	499.667				lincs	LSM-42611;	;formula	C27H37N3O4S
chebi:91535				1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-indazolecarboxamide		DDHAJFBBJWHSBR-UHFFFAOYSA-N	InChI=1S/C17H22N4O/c1-20-12-7-8-13(20)10-11(9-12)18-17(22)16-14-5-3-4-6-15(14)21(2)19-16/h3-6,11-13H,7-10H2,1-2H3,(H,18,22)	CN1C2CCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C	C17H22N4O	298.383				lincs	LSM-1322;	;formula	C17H22N4O
chebi:125031				3-[4-[(1S,5R)-3-(3-chlorophenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]-N,N-dimethylbenzamide		InChI=1S/C26H26ClN3O3S/c1-29(2)26(31)20-6-3-5-19(13-20)17-9-11-18(12-10-17)25-23-15-30(16-24(25)28-23)34(32,33)22-8-4-7-21(27)14-22/h3-14,23-25,28H,15-16H2,1-2H3/t23-,24+,25?	JZIACXOUJWQWLN-XMGLRAKGSA-N	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)S(=O)(=O)C5=CC(=CC=C5)Cl	496.023	C26H26ClN3O3S				lincs	LSM-36493;	;formula	C26H26ClN3O3S
chebi:77833				1-palmitoyl-2-valeroyl-sn-glycero-3-phosphocholine		PC(16:0/5:0)	(2R)-3-(palmitoyloxy)-2-(pentanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC	InChI=1S/C29H58NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-22-28(31)35-25-27(38-29(32)21-9-7-2)26-37-39(33,34)36-24-23-30(3,4)5/h27H,6-26H2,1-5H3/t27-/m1/s1	579.74650	(2R)-3-(hexadecanoyloxy)-2-(pentanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	C29H58NO8P	1-hexadecanoyl-2-pentanoyl-sn-glycero-3-phosphocholine	GJOJUVBYCFSGJT-HHHXNRCGSA-N		chebi:57643		reaxys	4045295;	;pmid	2040620;	;formula	C29H58NO8P;	;lipid_maps_instance	LMGP01010672
chebi:101127				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		501.575	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5	XWECZACFMCVSEP-VFSPHUKHSA-N	C29H31N3O5	InChI=1S/C29H31N3O5/c1-18(20-5-3-2-4-6-20)31-28(35)16-22-15-24-23-14-21(32-27(34)13-19-9-11-30-12-10-19)7-8-25(23)37-29(24)26(17-33)36-22/h2-12,14,18,22,24,26,29,33H,13,15-17H2,1H3,(H,31,35)(H,32,34)/t18-,22+,24+,26+,29-/m0/s1				lincs	LSM-12496;	;formula	C29H31N3O5
chebi:86135				(5Z,9Z,12Z,15Z)-octadecatetraenoic acid		InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,13-14H,2,5,8,11-12,15-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,14-13-	276.41370	18:4(5Z,9Z,12Z,15Z)	DNOBNGNBPVOMLW-XRPCLMINSA-N	CC\\C=C/C\\C=C/C\\C=C/CC\\C=C/CCCC(O)=O	5,9,12,15-octadecatetraenoic acid	C18:4n-3,6,9,13	(5,9,12,15)-coniferonic acid	(5Z,9Z,12Z,15Z)-octadeca-5,9,12,15-tetraenoic acid	all-cis-octadeca-5,9,12,15-tetraenoic acid	coniferonic acid	C18H28O2		chebi:37810		agr	IND21991083;	;lipid_maps_instance	LMFA01030355;	;metacyc	CPD-14868;	;formula	C18H28O2;	;pmid	16267098	24703579	11269703
chebi:82874				N-acyltetradecasphinganine		N-acyltetradecasphinganine	CCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O	N-acyl C14-sphinganine	C15H30NO3R	N-acyltetradecadihydrosphingosine		chebi:17761		formula	C15H30NO3R
chebi:109036				4-(3,4-dihydro-2H-quinolin-1-yl)-6-[(4-phenyl-1-piperazinyl)methyl]-1,3,5-triazin-2-amine		C1CC2=CC=CC=C2N(C1)C3=NC(=NC(=N3)CN4CCN(CC4)C5=CC=CC=C5)N	XAPUHHALCZTLTF-UHFFFAOYSA-N	InChI=1S/C23H27N7/c24-22-25-21(17-28-13-15-29(16-14-28)19-9-2-1-3-10-19)26-23(27-22)30-12-6-8-18-7-4-5-11-20(18)30/h1-5,7,9-11H,6,8,12-17H2,(H2,24,25,26,27)	401.508	C23H27N7				lincs	LSM-20434;	;formula	C23H27N7
chebi:65184				beta-D-Galp6S-(1->4)-beta-D-Glcp6S		O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	InChI=1S/C12H22O17S2/c13-5-3(1-25-30(19,20)21)28-12(9(17)6(5)14)29-10-4(2-26-31(22,23)24)27-11(18)8(16)7(10)15/h3-18H,1-2H2,(H,19,20,21)(H,22,23,24)/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1	[6OSO3]Galbeta1-4[6OSO3]Glcbeta	502.42300	6-O-sulfo-beta-D-galactopyranosyl-(1->4)-6-O-sulfo-beta-D-glucopyranose	(6S)Galbeta1-4(6S)Glcbeta	beta-D-Gal6S-(1->4)-beta-D-Glc6S	(6S)Galb1-4(6S)Glcb	C12H22O17S2	6-O-sulfo-beta-D-galactosyl-(1->4)-6-O-sulfo-beta-D-glucose	6-O-sulfo-4-O-(6-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranose	KWUACNFQPOSHTA-DCSYEGIMSA-N		chebi:37909		pmid	19443021	25568069;	;formula	C12H22O17S2
chebi:120043				5-[(5-bromo-2-hydroxyphenyl)-oxomethyl]-1-cyclohexyl-2-oxo-3-pyridinecarbonitrile		WTAVOSVJMMSCTR-UHFFFAOYSA-N	401.254	C19H17BrN2O3	InChI=1S/C19H17BrN2O3/c20-14-6-7-17(23)16(9-14)18(24)13-8-12(10-21)19(25)22(11-13)15-4-2-1-3-5-15/h6-9,11,15,23H,1-5H2	C1CCC(CC1)N2C=C(C=C(C2=O)C#N)C(=O)C3=C(C=CC(=C3)Br)O		chebi:76224		lincs	LSM-31486;	;formula	C19H17BrN2O3
chebi:94943				1-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-fluorophenyl)urea		OZYYCECXSZQYIA-UYXZNNOOSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO	619.106	C29H32ClFN4O6S	InChI=1S/C29H32ClFN4O6S/c1-18-15-35(19(2)17-36)28(37)24-5-4-6-25(33-29(38)32-22-11-9-21(31)10-12-22)27(24)41-26(18)16-34(3)42(39,40)23-13-7-20(30)8-14-23/h4-14,18-19,26,36H,15-17H2,1-3H3,(H2,32,33,38)/t18-,19+,26-/m1/s1		chebi:35358		lincs	LSM-6162;	;formula	C29H32ClFN4O6S
chebi:60119				sphingosine 1-phosphate(1-)		378.46380	InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/p-1/b15-14+/t17-,18+/m0/s1	DUYSYHSSBDVJSM-KRWOKUGFSA-M	(2S,3R,4E)-2-azaniumyl-3-hydroxyoctadec-4-en-1-yl phosphate	sphingosine 1-phosphate anion	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O	(2S,3R,4E)-2-ammonio-3-hydroxyoctadec-4-en-1-yl phosphate	C18H37NO5P	sphing-4-enine 1-phosphate		chebi:76941		formula	C18H37NO5P
chebi:111024				(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		525.724	InChI=1S/C31H47N3O4/c1-23-19-34(24(2)22-35)31(36)28-18-27(32(4)5)15-16-29(28)38-25(3)12-10-11-17-37-30(23)21-33(6)20-26-13-8-7-9-14-26/h7-9,13-16,18,23-25,30,35H,10-12,17,19-22H2,1-6H3/t23-,24-,25-,30+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	OPCOPDBCCFUTHV-GBRARVNLSA-N	C31H47N3O4		chebi:24995		lincs	LSM-22467;	;formula	C31H47N3O4
chebi:96506				N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-(1-piperidinyl)propanamide		C28H42N4O4	InChI=1S/C28H42N4O4/c1-5-6-8-11-23-16-24-27(29-17-23)36-25(21(2)18-32(28(24)35)22(3)20-33)19-30(4)26(34)12-15-31-13-9-7-10-14-31/h16-17,21-22,25,33H,5-7,9-10,12-15,18-20H2,1-4H3/t21-,22-,25-/m1/s1	CCCC#CC1=CC2=C(N=C1)O[C@@H]([C@@H](CN(C2=O)[C@H](C)CO)C)CN(C)C(=O)CCN3CCCCC3	VKSOWNIUNHUMMN-TZBSWOFLSA-N	498.659				lincs	LSM-7885;	;formula	C28H42N4O4
chebi:63560				tixocortol		[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CS	11beta,17-dihydroxy-21-sulfanylpregn-4-ene-3,20-dione	YWDBSCORAARPPF-VWUMJDOOSA-N	InChI=1S/C21H30O4S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-26)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1	tixocortol	378.52500	C21H30O4S	tixocortolum	(11beta)-11,17-dihydroxy-21-mercaptopregn-4-ene-3,20-dione		chebi:62027	chebi:36885	chebi:47788		wikipedia	Tixocortol;	;kegg	D08610;	;formula	C21H30O4S;	;cas	61951-99-3;	;pmid	508723	19463232	7392608	6584691;	;reaxys	5356025
chebi:111793				1-[[(2R,3R)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C34H43N5O5	InChI=1S/C34H43N5O5/c1-22-19-39(23(2)21-40)32(41)27-16-10-18-29(36-33(42)35-25-13-5-4-6-14-25)31(27)44-30(22)20-38(3)34(43)37-28-17-9-12-24-11-7-8-15-26(24)28/h7-12,15-18,22-23,25,30,40H,4-6,13-14,19-21H2,1-3H3,(H,37,43)(H2,35,36,42)/t22-,23-,30+/m1/s1	DNNIAXRFSGYFCB-JWUQWVJQSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	601.737				lincs	LSM-23206;	;formula	C34H43N5O5
chebi:95347				1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one		C12H10N2O	CC1=C2C(=C3C=CC(=O)C=C3N2)C=CN1	InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3	LBBJNGFCXDOYMQ-UHFFFAOYSA-N	198.221				lincs	LSM-6720;	;formula	C12H10N2O
chebi:31872				Myxalamid A		Myxalamid A	GDEZZTBHSFKRJN-PWOULSLOSA-N	CCC(C)\\C=C(/C)[C@H](O)[C@H](C)\\C=C(C)\\C=C\\C=C/C=C/C=C(\\C)C(=O)N[C@@H](C)CO	InChI=1S/C26H41NO3/c1-8-19(2)16-22(5)25(29)23(6)17-20(3)14-12-10-9-11-13-15-21(4)26(30)27-24(7)18-28/h9-17,19,23-25,28-29H,8,18H2,1-7H3,(H,27,30)/b10-9-,13-11+,14-12+,20-17+,21-15+,22-16+/t19?,23-,24+,25+/m1/s1	415.610	C26H41NO3		chebi:29348		cas	86934-09-0;	;kegg	C12158;	;formula	C26H41NO3
chebi:92451				6-[[[1-(2-methoxy-5-methylphenyl)-5-tetrazolyl]thio]methyl]-N2,N2-dimethyl-1,3,5-triazine-2,4-diamine		C15H19N9OS	CC1=CC(=C(C=C1)OC)N2C(=NN=N2)SCC3=NC(=NC(=N3)N(C)C)N	FMDRCKLGDXLGKP-UHFFFAOYSA-N	373.438	InChI=1S/C15H19N9OS/c1-9-5-6-11(25-4)10(7-9)24-15(20-21-22-24)26-8-12-17-13(16)19-14(18-12)23(2)3/h5-7H,8H2,1-4H3,(H2,16,17,18,19)				lincs	LSM-2561;	;formula	C15H19N9OS
chebi:51878				BoBo-1		1202.65778	2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzothiazol-3-ium) tetraiodide	C41H54I4N6S2	[I-].[I-].[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2sc3ccccc3[n+]2C)C=C1)c1sc2ccccc2[n+]1C	InChI=1S/C41H54N6S2.4HI/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41;;;;/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3;4*1H/q+4;;;;/p-4	TYBKADJAOBUHAD-UHFFFAOYSA-J				formula	C41H54I4N6S2
chebi:99816				LSM-11195		InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20-,21-,22-/m1/s1	C25H35N3O6	XYLRKRISJMFHFX-IXXBJLTKSA-N	C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC	473.563		chebi:24995		lincs	LSM-11195;	;formula	C25H35N3O6
chebi:65613				chaetoxanthone C		390.81400	C20H19ClO6	InChI=1S/C20H19ClO6/c1-9-5-3-7-12(26-9)14-18(23)15-17(22)13-10(25-2)6-4-8-11(13)27-20(15)16(21)19(14)24/h4,6,8-9,12,23-24H,3,5,7H2,1-2H3/t9-,12-/m1/s1	MWYMVCYBLZZWPG-BXKDBHETSA-N	COc1cccc2oc3c(Cl)c(O)c([C@H]4CCC[C@@H](C)O4)c(O)c3c(=O)c12	4-chloro-1,3-dihydroxy-8-methoxy-2-[(2R,6R)-6-methyltetrahydro-2H-pyran-2-yl]-9H-xanthen-9-one		chebi:51149		reaxys	19305738;	;formula	C20H19ClO6;	;pmid	18683985
chebi:109698				[4-(4-methoxyphenyl)-1-piperazinyl]-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazolin-3-yl)methanone		InChI=1S/C26H23N5O2S/c1-33-19-9-7-18(8-10-19)29-12-14-30(15-13-29)25(32)17-6-11-20-22(16-17)28-26(34)31-23-5-3-2-4-21(23)27-24(20)31/h2-11,16H,12-15H2,1H3,(H,28,34)	COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC4=C(C=C3)C5=NC6=CC=CC=C6N5C(=S)N4	C26H23N5O2S	469.560	MHNCNEAYEIKRDF-UHFFFAOYSA-N				lincs	LSM-21126;	;formula	C26H23N5O2S
chebi:79892				3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one		C21H34O3	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	QIVOTMOKECOCJC-OCBUSJJZSA-N	334.49290	InChI=1S/C21H34O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h13-19,23-24H,4-11H2,1-3H3/t13-,14-,15+,16-,17+,18+,19+,20+,21-/m1/s1				kegg	C15391;	;formula	C21H34O3
chebi:79774				3alpha,12alpha-dihydroxy-5beta-pregnan-20-one diacetate		CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)[C@H](C[C@H]23)OC(C)=O)C1	C25H38O5	(5beta)-20-oxopregnane-3alpha,12alpha-diyl diacetate	InChI=1S/C25H38O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h17-23H,6-13H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1	418.56620	VYZPGMGWYUEREY-LCLDLZHKSA-N		chebi:47622	chebi:36885		kegg	C15272;	;reaxys	2341547;	;formula	C25H38O5;	;pmid	15294445
chebi:92056				4-hydroxy-N,1-dimethyl-2-oxo-N-phenyl-3-quinolinecarboxamide		SGOOQMRIPALTEL-UHFFFAOYSA-N	308.332	C18H16N2O3	InChI=1S/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3	CN1C2=CC=CC=C2C(=C(C1=O)C(=O)N(C)C3=CC=CC=C3)O				lincs	LSM-2046;	;formula	C18H16N2O3
chebi:91580				1-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one		InChI=1S/C17H21NO3/c1-21-17-5-2-11(9-16(17)20)8-15-14-4-3-13(19)10-12(14)6-7-18-15/h2,5,9-10,14-15,18,20H,3-4,6-8H2,1H3	TVTNSEWSTITOSK-UHFFFAOYSA-N	C17H21NO3	287.354	COC1=C(C=C(C=C1)CC2C3CCC(=O)C=C3CCN2)O				lincs	LSM-1384;	;formula	C17H21NO3
chebi:82910				N-acyltetradecasphinganine-1-phosphoethanolamine zwitterion		CCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC([*])=O	C17H36N2O6PR	395.45130	tetradecadihydroceramide-1-phosphoethanolamine zwitterion	N-acyltetradecasphinganine-1-phosphoethanolamine	N-acyltetradecadihydrosphingosine-1-phosphoethanolamine zwitterion	tetradecadihydroCer-PE zwitterion		chebi:73202		formula	C17H36N2O6PR
chebi:125825				(6S,7S,8R)-N-(3-fluorophenyl)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C27H26FN3O3/c1-17-5-2-3-8-22(17)18-9-11-19(12-10-18)26-23-14-30(15-25(33)31(23)24(26)16-32)27(34)29-21-7-4-6-20(28)13-21/h2-13,23-24,26,32H,14-16H2,1H3,(H,29,34)/t23-,24+,26+/m1/s1	MFEFQCSBYWGWRQ-USZFVNFHSA-N	459.513	C27H26FN3O3	CC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)NC5=CC(=CC=C5)F				lincs	LSM-37393;	;formula	C27H26FN3O3
chebi:123542				2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-(2-pyridinylmethyl)acetamide		InChI=1S/C22H28N4O5/c1-30-17-7-5-15(6-8-17)25-22(29)26-19-10-9-18(31-20(19)14-27)12-21(28)24-13-16-4-2-3-11-23-16/h2-8,11,18-20,27H,9-10,12-14H2,1H3,(H,24,28)(H2,25,26,29)/t18-,19+,20+/m1/s1	428.482	GEVYJHFWGQLEQA-AABGKKOBSA-N	C22H28N4O5	COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCC3=CC=CC=N3				lincs	LSM-34984;	;formula	C22H28N4O5
chebi:55488				cefuzonam		CXHKZHZLDMQGFF-ZSDSSEDPSA-N	7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-3,4-didehydrocepham-4-carboxylic acid	[H][C@]12SCC(CSc3cnns3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O	cefuzoname	InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m1/s1	513.59400	cefuzonamum	C16H15N7O5S4	cefuzonam	(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		chebi:23066		wikipedia	Cefuzonam;	;cas	82219-78-1;	;kegg	D03432;	;formula	C16H15N7O5S4;	;beilstein	6030288;	;pmid	2042464	3329242	7933531	3599391	2041152	3530123;	;reaxys	6030288
chebi:93546				5-[[[anilino(sulfanylidene)methyl]hydrazinylidene]methyl]-1-(2,4-difluorophenyl)-4-pyrazolecarboxylic acid methyl ester		InChI=1S/C19H15F2N5O2S/c1-28-18(27)14-10-23-26(16-8-7-12(20)9-15(16)21)17(14)11-22-25-19(29)24-13-5-3-2-4-6-13/h2-11H,1H3,(H2,24,25,29)	COC(=O)C1=C(N(N=C1)C2=C(C=C(C=C2)F)F)C=NNC(=S)NC3=CC=CC=C3	C19H15F2N5O2S	HIGGKLHMWDDGKQ-UHFFFAOYSA-N	415.418				lincs	LSM-3979;	;formula	C19H15F2N5O2S
chebi:115909				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		441.544	C20H31N3O6S	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C	InChI=1S/C20H31N3O6S/c1-13-10-23(30(6,26)27)14(2)12-29-18-9-16(21-15(3)24)7-8-17(18)20(25)22(4)11-19(13)28-5/h7-9,13-14,19H,10-12H2,1-6H3,(H,21,24)/t13-,14+,19-/m0/s1	KEAMYVMGHPITQJ-KSMMKXTCSA-N		chebi:24995		lincs	LSM-27366;	;formula	C20H31N3O6S
chebi:30523				octacyanotungstate(3-)		InChI=1S/8CN.W/c8*1-2;/q;;;;;;;;-3	[W(CN)8](3-)	N#C[W-3](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N	391.97952	BEDRCTQXKWMYAM-UHFFFAOYSA-N	octacyanidotungstate(3-)	octacyanidotungstate(V)	C8N8W				gmelin	28897;	;formula	C8N8W;	;molbase	449
chebi:46302				5-amino-6-nitropyrimidine-2,4(1H,3H)-dione		5-AMINO-6-NITROPYRIMIDINE-2,4(1H,3H)-DIONE	172.09912	[H]N([H])c1c(n([H])c(=O)n([H])c1=O)[N+]([O-])=O	CLOSWQFGCBFNCK-UHFFFAOYSA-N	C4H4N4O4	5-amino-6-nitropyrimidine-2,4(1H,3H)-dione	InChI=1S/C4H4N4O4/c5-1-2(8(11)12)6-4(10)7-3(1)9/h5H2,(H2,6,7,9,10)				pdbechem	UNC;	;formula	C4H4N4O4
chebi:99348				(2S,3S,4R)-2-cyano-4-(hydroxymethyl)-N-(2-methoxyphenyl)-3-phenyl-1-azetidinecarboxamide		337.373	COC1=CC=CC=C1NC(=O)N2[C@H]([C@H]([C@H]2C#N)C3=CC=CC=C3)CO	C19H19N3O3	MOIIHOSYSQGYMW-RYRKJORJSA-N	InChI=1S/C19H19N3O3/c1-25-17-10-6-5-9-14(17)21-19(24)22-15(11-20)18(16(22)12-23)13-7-3-2-4-8-13/h2-10,15-16,18,23H,12H2,1H3,(H,21,24)/t15-,16+,18+/m1/s1				lincs	LSM-10727;	;formula	C19H19N3O3
chebi:24265				gluconate		C6H11O7	gluconate		chebi:33804		formula	C6H11O7
chebi:33045				hexafluorochromate(3-)		CrF6	F[Cr-3](F)(F)(F)(F)F	InChI=1S/Cr.6FH/h;6*1H/q+3;;;;;;/p-6	hexafluoridochromate(III)	IEWUZCIENPUKDU-UHFFFAOYSA-H	hexafluoridochromate(3-)	165.98652	[CrF6](3-)				gmelin	2777;	;formula	CrF6;	;molbase	92
chebi:125935				N-[(3R,9R,10S)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		660.867	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3	InChI=1S/C34H52N4O7S/c1-25-22-38(26(2)24-39)34(41)30-21-28(35-33(40)16-12-19-36(4)5)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-37(6)46(42,43)29-14-8-7-9-15-29/h7-9,14-15,17-18,21,25-27,32,39H,10-13,16,19-20,22-24H2,1-6H3,(H,35,40)/t25-,26+,27+,32-/m0/s1	XJDNFUDAKLJUOC-XDZDDBEASA-N	C34H52N4O7S		chebi:24995		lincs	LSM-37502;	;formula	C34H52N4O7S
chebi:103045				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		573.703	IXXIZSABFJAVRH-DXTQFLITSA-N	C29H39N3O7S	InChI=1S/C29H39N3O7S/c1-37-24-7-10-26(11-8-24)40(35,36)32-18-23(33)19-38-20-28-27(32)12-9-25(39-28)15-29(34)30-22-13-14-31(17-22)16-21-5-3-2-4-6-21/h2-8,10-11,22-23,25,27-28,33H,9,12-20H2,1H3,(H,30,34)/t22-,23-,25+,27+,28-/m1/s1	COC1=CC=C(C=C1)S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)N[C@@H]4CCN(C4)CC5=CC=CC=C5)O		chebi:35358		lincs	LSM-14391;	;formula	C29H39N3O7S
chebi:84070				sodium arsenate		[Na+].[Na+].[Na+].[O-][As]([O-])([O-])=O	Sodium orthoarsenate	AsNa3O4	207.88850	CDBAKLRDFBGJOX-UHFFFAOYSA-K	Na3AsO4	InChI=1S/AsH3O4.3Na/c2-1(3,4)5;;;/h(H3,2,3,4,5);;;/q;3*+1/p-3	trisodium arsenate	Arsenic acid, trisodium salt				wikipedia	Sodium_arsenate;	;cas	13464-38-5;	;pmid	24562057	23949113	24642383	24920263	23123153	22960421;	;formula	AsNa3O4;	;reaxys	13260760
chebi:115299				N-[(4S,7R,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3	OTCOGNWSMBTRMR-ZMPRRUGASA-N	C24H35N3O5	445.553	InChI=1S/C24H35N3O5/c1-15-12-27(23(29)10-18-6-7-18)16(2)14-32-21-9-8-19(25-17(3)28)11-20(21)24(30)26(4)13-22(15)31-5/h8-9,11,15-16,18,22H,6-7,10,12-14H2,1-5H3,(H,25,28)/t15-,16+,22-/m1/s1		chebi:24995		lincs	LSM-26756;	;formula	C24H35N3O5
chebi:57570				dolichyl diphosphooligosaccharide(2-)		C36H61N2O17P2R(C5H8)n	dolichyl diphosphooligosaccharide				formula	C36H61N2O17P2R(C5H8)n
chebi:87752				benzo[a]pyrene-7,8-dione		282.293	benzo[a]pyrene-7,8-quinone	C12=C3C4=CC=C1C=CC=C2C=CC3=C5C(=C4)C(C(C=C5)=O)=O	benzo[pqr]tetraphene-7,8-dione	InChI=1S/C20H10O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10H	benzo(a)pyrene-7,8-dione	BaP-7,8-dione	C20H10O2	BPQ	benzo(a)pyrene-7,8-quinone	CRYMJHJFLJAFNU-UHFFFAOYSA-N		chebi:25622		cas	65199-11-3;	;pmid	25616378	8384091	22480306	15206904	19726680	19916567	22782890	23587017	23117049	24047243	16962698;	;formula	C20H10O2;	;reaxys	3551534
chebi:34079				\{1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho\}-1D-myo-inositol		1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-1'-myo-inositol	C43H81O13P		chebi:16749		kegg	C13888;	;formula	C43H81O13P
chebi:122310				2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[(2-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		439.505	C24H29N3O5	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3OC	InChI=1S/C24H29N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-13,16,18,20,22,28H,14-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18-,20-,22+/m0/s1	WADXMENNSPGANR-JXYHXMIBSA-N				lincs	LSM-33753;	;formula	C24H29N3O5
chebi:87062				acid fuchsin(2-)		acid fuchsin anion	acid fuchsin dianion	539.56000	WWVJUCNOSUHCFP-SDFLBUSUSA-L	Cc1cc(cc(c1N)S([O-])(=O)=O)C(=C1\\C=CC(=[NH2+])C(=C1)S([O-])(=O)=O)\\c1ccc(N)c(c1)S([O-])(=O)=O	C20H17N3O9S3	2-amino-5-[(4-amino-3-sulfonatophenyl)(4-iminio-3-sulfonatocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzene-1-sulfonate	InChI=1S/C20H19N3O9S3/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29/h2-9,21H,22-23H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32)/p-2/b19-11-,21-14?		chebi:33554		formula	C20H17N3O9S3
chebi:62006				maltopentaose		InChI=1S/C30H52O26/c31-1-7(37)13(39)23(8(38)2-32)53-28-20(46)16(42)25(10(4-34)50-28)55-30-22(48)18(44)26(12(6-36)52-30)56-29-21(47)17(43)24(11(5-35)51-29)54-27-19(45)15(41)14(40)9(3-33)49-27/h1,7-30,32-48H,2-6H2/t7-,8+,9+,10+,11+,12+,13+,14+,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+/m0/s1	C30H52O26	alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glc	828.71830	OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O	alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose	FJCUPROCOFFUSR-GMMZZHHDSA-N				cas	34620-76-3;	;reaxys	79498;	;formula	C30H52O26
chebi:102431				(2R,3R,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		282.313	InChI=1S/C17H15FN2O/c18-14-3-1-2-13(8-14)11-4-6-12(7-5-11)17-15(9-19)20-16(17)10-21/h1-8,15-17,20-21H,10H2/t15-,16-,17+/m0/s1	C17H15FN2O	WYIJFLWERXFFKQ-YESZJQIVSA-N	C1=CC(=CC(=C1)F)C2=CC=C(C=C2)[C@H]3[C@@H](N[C@H]3C#N)CO				lincs	LSM-13782;	;formula	C17H15FN2O
chebi:130065				(6S,7R,8R)-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CN4CCOCC4	InChI=1S/C24H31N3O4/c1-2-3-4-5-18-6-8-19(9-7-18)24-20-14-26(16-23(30)27(20)21(24)17-28)22(29)15-25-10-12-31-13-11-25/h6-9,20-21,24,28H,2-3,10-17H2,1H3/t20-,21+,24-/m1/s1	C24H31N3O4	425.522	MEZRSQVRRGLIAD-ZFGGDYGUSA-N				lincs	LSM-41616;	;formula	C24H31N3O4
chebi:70581				pulicatin G		2-(2-hydroxyphenyl)-4,5-dihydrothiazole-4-carboxamide	NC(=O)C1CSC(=N1)c1ccccc1O	InChI=1S/C10H10N2O2S/c11-9(14)7-5-15-10(12-7)6-3-1-2-4-8(6)13/h1-4,7,13H,5H2,(H2,11,14)	CMXJVCRUSKHTHR-UHFFFAOYSA-N	C10H10N2O2S	222.26400				chemspider	26391091;	;pmid	21028889;	;formula	C10H10N2O2S
chebi:38262				allothreonine		allothreonine	C4H9NO3	rel-(2R,3R)-2-amino-3-hydroxybutanoic acid		chebi:38263		beilstein	6565321;	;cas	144-98-9;	;metacyc	ALLO-THR;	;formula	C4H9NO3
chebi:68861				Aspirochlorine		C12H9ClN2O5S2	360.79300	XMFSSFONDVHNFO-AUTRQRHGSA-N	[H][C@]12NC(=O)[C@]3(Oc4cc(O)c(Cl)cc4[C@]3([H])SS1)N(OC)C2=O	(3S,5aR,10bS)-9-chloro-8-hydroxy-11-methoxy-3,4-dihydro-5H,10bH-5a,3-(epiminomethano)[1]benzofuro[2,3-f][1,2,4]dithiazepine-5,12-dione	InChI=1S/C12H9ClN2O5S2/c1-19-15-10(17)9-14-11(18)12(15)8(21-22-9)4-2-5(13)6(16)3-7(4)20-12/h2-3,8-9,16H,1H3,(H,14,18)/t8-,9-,12-/m0/s1	(1R,9S,12S)-6-Chloro-5-hydroxy-15-methoxy-2-oxa-10,11-dithia-13,15-diazatetracyclo[10.2.2.0(1,9).0(3,8)]hexadeca-3,5,7-triene-14,16-dione				pmid	22026385;	;formula	C12H9ClN2O5S2
chebi:106893				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		576.750	GAZXHMFIMHCKKU-JTNFPWQOSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	InChI=1S/C29H44N4O6S/c1-21-17-33(22(2)20-34)29(35)26-16-25(31-40(5,36)37)9-10-27(26)39-23(3)8-6-7-15-38-28(21)19-32(4)18-24-11-13-30-14-12-24/h9-14,16,21-23,28,31,34H,6-8,15,17-20H2,1-5H3/t21-,22+,23-,28-/m1/s1	C29H44N4O6S		chebi:24995		lincs	LSM-18247;	;formula	C29H44N4O6S
chebi:97762				2-[(2R,4aR,12aS)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide		VOOHCFNIWPJMMM-YFVAEKQCSA-N	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)NC4CCCCC4	C23H33N3O6S	479.592	InChI=1S/C23H33N3O6S/c1-26-19-10-9-17(13-22(27)24-15-6-4-3-5-7-15)32-21(19)14-31-20-11-8-16(25-33(2,29)30)12-18(20)23(26)28/h8,11-12,15,17,19,21,25H,3-7,9-10,13-14H2,1-2H3,(H,24,27)/t17-,19-,21-/m1/s1		chebi:35358		lincs	LSM-9141;	;formula	C23H33N3O6S
chebi:87732				4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one		C19H16O4	4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one	PJVWKTKQMONHTI-UHFFFAOYSA-N	InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3	C1=CC=CC2=C1C(=C(C(O2)=O)C(CC(C)=O)C3=CC=CC=C3)O	308.329		chebi:51867		lincs	LSM-1405;	;formula	C19H16O4
chebi:69720				Euphorbiaproliferin I		[H][C@]12C[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@@H](OC(=O)c5ccccc5)[C@]5(C[C@H](C)[C@H](OC(=O)CC)[C@]5([H])[C@H]3OC(C)=O)OC(C)=O)[C@]4([H])[C@@]1([H])C2(C)C	InChI=1S/C36H46O11/c1-9-25(40)45-28-18(2)16-36(47-21(5)39)27(28)30(44-20(4)38)35-17-42-34(8,32(36)46-31(41)22-13-11-10-12-14-22)29(35)26-23(33(26,6)7)15-24(35)43-19(3)37/h10-14,18,23-24,26-30,32H,9,15-17H2,1-8H3/t18-,23-,24+,26-,27+,28-,29-,30+,32+,34+,35+,36+/m0/s1	C36H46O11	3beta-O-propinoyl-5alpha,7beta,15beta-tri-O-acetyl-14alpha-O-benzoyl-6alpha,17-epoxy-14-deoxopremyrsinol	654.74380	RYJRDCDFSSCHGB-DXJVOVDISA-N				pmid	21928782;	;formula	C36H46O11
chebi:57528				5-hydroxy-6-methylpyridine-3-carboxylate		NYEFWJFPBFRRKU-UHFFFAOYSA-M	Cc1ncc(cc1O)C([O-])=O	C7H6NO3	152.12740	5-hydroxy-6-methylpyridine-3-carboxylate	InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)/p-1	5-hydroxy-6-methylnicotinate		chebi:35757		formula	C7H6NO3
chebi:16274		chebi:12073	chebi:1991	chebi:20505		5,12-dihydroxanthommatin		NC(CC(=O)c1cccc2OC3=C(Nc12)c1c(O)cc(nc1C(=O)C3)C(O)=O)C(O)=O	5,12-Dihydroxanthommatin	InChI=1S/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5,8,23H,4,6,21H2,(H,22,25)(H,27,28)(H,29,30)	C20H15N3O8	YDHIWWOBUBEBOR-UHFFFAOYSA-N	11-(3-amino-3-carboxypropanoyl)-1-hydroxy-5-oxo-6,12-dihydro-5H-pyrido[3,2-a]phenoxazine-3-carboxylic acid	425.34840				cas	25705-16-2;	;kegg	C03476;	;formula	C20H15N3O8
chebi:80602				Citalopram N-oxide		CN(C)(=O)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1	C20H21FN2O2	DIOGFDCEWUUSBQ-UHFFFAOYSA-N	340.39130	InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3				kegg	C16607;	;formula	C20H21FN2O2
chebi:98532				N-[(2S,4aR,12aR)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide		607.621	InChI=1S/C33H32F3N3O5/c1-39-27-12-11-25(17-30(40)37-24-14-20-4-2-3-5-21(20)15-24)44-29(27)18-43-28-13-10-23(16-26(28)32(39)42)38-31(41)19-6-8-22(9-7-19)33(34,35)36/h2-10,13,16,24-25,27,29H,11-12,14-15,17-18H2,1H3,(H,37,40)(H,38,41)/t25-,27+,29-/m0/s1	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)C(F)(F)F)CC(=O)NC5CC6=CC=CC=C6C5	CCWJWXJNOLFYBD-BUAQGSAMSA-N	C33H32F3N3O5				lincs	LSM-9911;	;formula	C33H32F3N3O5
chebi:3682				chrysazin		dantronum	240.21092	Chrysazin	QBPFLULOKWLNNW-UHFFFAOYSA-N	InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H	Danthron	dantrone	1,8-Dihydroxyanthraquinone	1,8-dihydroxyanthra-9,10-quinone	1,8-Dihydroxyanthrachinon	1,8-dihydroxy-9,10-anthraquinone	Dioxyanthrachinonum	C14H8O4	1,8-dihydroxyanthracene-9,10-dione	1,8-dihydroxy-9,10-anthracenedione	Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12	dantron	dantrona		chebi:37484		pdbechem	CHZ;	;kegg	C10312	D07107;	;formula	C14H8O4;	;cas	117-10-2;	;lincs	LSM-2208;	;knapsack	C00002804;	;pmid	23770982	22592642	24434150	19784869	21576413	20369292;	;beilstein	2054727;	;hmdb	HMDB29752;	;gmelin	29905;	;drugbank	DB04816;	;reaxys	2054727
chebi:128608				[(8R,9S,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)CC4=CC=NC=C4	C25H31N3O2	InChI=1S/C25H31N3O2/c1-30-16-4-5-20-6-8-22(9-7-20)25-23-18-27(17-21-10-12-26-13-11-21)14-2-3-15-28(23)24(25)19-29/h6-13,23-25,29H,2-3,14-19H2,1H3/t23-,24-,25-/m0/s1	WBNOWOOYVTXOTG-SDHOMARFSA-N	405.533				lincs	LSM-40162;	;formula	C25H31N3O2
chebi:63219				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	glycolipid SM1	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Gal-(1->3)-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	C96H162N5O60R	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	Neu5Acalpha3Galbeta4GlcNAcbeta3(Galalpha3Galbeta4(Fucalpha3)GlcNAcbeta6)Galbeta4GlcNAcbeta3Galbeta4GlcbetaCer	alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Gal-(1->3)-beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer	2346.31100	(Gal)5 (Glc)1 (GlcNAc)3 (LFuc)1 (Neu5Ac)1 (Cer)1	VI(3)NeuAcVI('3)alphaGalV('3)alphaFuc-iso-nLc8Cer		chebi:62565		kegg	G10371;	;pmid	10211706;	;formula	C96H162N5O60R
chebi:65366		chebi:66062		12-O-acetyl-16-O-deacetyl-16-epi-scalarobutenolide		[H][C@]12OC(=O)C=C1[C@@H](O)C[C@@]1([H])[C@]3(C)CC[C@@]4([H])C(C)(C)CCC[C@]4(C)[C@@]3([H])C[C@@H](OC(C)=O)[C@]21C	(4S,5aS,5bR,7aS,11aS,11bR,13R,13aR,13bS)-4-hydroxy-5b,8,8,11a,13a-pentamethyl-2-oxo-2,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-b]furan-13-yl acetate	InChI=1S/C27H40O5/c1-15(28)31-21-14-19-25(4)10-7-9-24(2,3)18(25)8-11-26(19,5)20-13-17(29)16-12-22(30)32-23(16)27(20,21)6/h12,17-21,23,29H,7-11,13-14H2,1-6H3/t17-,18-,19+,20-,21+,23-,25-,26+,27+/m0/s1	C27H40O5	Hyrtios sesterterpene 2	TUHLUXIESILORF-ZWRXBZFVSA-N	444.60350		chebi:37581	chebi:35681	chebi:47622		pmid	8778242;	;formula	C27H40O5;	;reaxys	9236584
chebi:101437				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		ILRMXYQNFGXKSX-YRNRMSPPSA-N	InChI=1S/C22H32N4O5S2/c1-15-11-26(13-21-23-8-9-32-21)16(2)14-31-19-10-17(24-33(5,28)29)6-7-18(19)22(27)25(3)12-20(15)30-4/h6-10,15-16,20,24H,11-14H2,1-5H3/t15-,16+,20-/m0/s1	496.646	C22H32N4O5S2	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3		chebi:24995		lincs	LSM-12800;	;formula	C22H32N4O5S2
chebi:73316				2'-deoxyribonucleoside 5'-diphosphate(3-)		a 2'-deoxyribonucleoside 5'-diphosphate	C5H8O9P2R	O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O				formula	C5H8O9P2R
chebi:73573				Leu-Thr-Asp		ICYRCNICGBJLGM-HJGDQZAQSA-N	CC(C)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(O)=O	L-leucyl- L-threonyl- L-aspartic acid	InChI=1S/C14H25N3O7/c1-6(2)4-8(15)12(21)17-11(7(3)18)13(22)16-9(14(23)24)5-10(19)20/h6-9,11,18H,4-5,15H2,1-3H3,(H,16,22)(H,17,21)(H,19,20)(H,23,24)/t7-,8+,9+,11+/m1/s1	L-T-D	347.36420	C14H25N3O7	L-Leu-L-Thr-L-Asp	LTD		chebi:47923		formula	C14H25N3O7
chebi:17868		chebi:19079	chebi:7900	chebi:14733		1-palmitoylglycerone 3-phosphate		Hexadecanoyl dihydroxyacetone phosphate	408.46664	MLWXSIMRTQAWHY-UHFFFAOYSA-N	CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O	Palmitoyl dihydroxyacetone phosphate	1-palmitoylglycerone 3-phosphate	Hexadecanoic acid 2-oxo-3-(phosphonooxy)propyl ester	InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)	C19H37O7P	Palmitoylglycerone phosphate	2-oxo-3-(phosphonooxy)propyl hexadecanoate	Palmitoyl glycerone phosphate		chebi:15835		cas	17378-38-0;	;kegg	C01192;	;formula	C19H37O7P
chebi:57395				thiophene-2-carbonyl-CoA(4-)		InChI=1S/C26H38N7O17P3S2/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)15-4-3-8-54-15)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(35)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-14,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1	873.63600	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(thiophene-2-carbonyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}	thiophene-2-carbonyl-CoA tetraanion	thiophene-2-carbonyl-CoA	thiophene-2-carbonyl-coenzyme A(4-)	C26H34N7O17P3S2	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccs1	APTYNAZODMUFPO-CITAKDKDSA-J		chebi:58342		formula	C26H34N7O17P3S2
chebi:16462		chebi:14365	chebi:5505		glycylpeptide		C4H7N2O3R	Glycylpeptide		chebi:16670		kegg	C02038;	;formula	C4H7N2O3R
chebi:104471				(4S,7S,8R)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C30H37ClN6O6	CNFQIZJMIVHXMW-XWXLMPLOSA-N	InChI=1S/C30H37ClN6O6/c1-17-14-37(30(40)34-27-19(3)35-43-20(27)4)18(2)16-42-25-12-11-23(13-24(25)28(38)36(5)15-26(17)41-6)33-29(39)32-22-9-7-21(31)8-10-22/h7-13,17-18,26H,14-16H2,1-6H3,(H,34,40)(H2,32,33,39)/t17-,18-,26-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C	613.105		chebi:24995		lincs	LSM-15835;	;formula	C30H37ClN6O6
chebi:119053				N-[2-[(2R,5S,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]ethyl]-3,5-dichlorobenzamide		InChI=1S/C21H24Cl2N2O5S/c22-15-10-14(11-16(23)12-15)21(27)24-9-8-17-6-7-19(20(13-26)30-17)25-31(28,29)18-4-2-1-3-5-18/h1-5,10-12,17,19-20,25-26H,6-9,13H2,(H,24,27)/t17-,19+,20-/m1/s1	C21H24Cl2N2O5S	C1C[C@@H]([C@H](O[C@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NS(=O)(=O)C3=CC=CC=C3	DOQFJJOYHUUDAI-YZGWKJHDSA-N	487.398				lincs	LSM-30502;	;formula	C21H24Cl2N2O5S
chebi:117950				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-2-methoxybenzenesulfonamide		441.544	C20H31N3O6S	BMWSYQFQMBOYKL-BQFCYCMXSA-N	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3OC	InChI=1S/C20H31N3O6S/c1-22-9-11-23(12-10-22)20(25)13-15-7-8-16(18(14-24)29-15)21-30(26,27)19-6-4-3-5-17(19)28-2/h3-6,15-16,18,21,24H,7-14H2,1-2H3/t15-,16-,18-/m0/s1				lincs	LSM-29399;	;formula	C20H31N3O6S
chebi:16540		chebi:11601	chebi:1172	chebi:19658		pyridin-2-ol		2-pyridinol	UBQKCCHYAOITMY-UHFFFAOYSA-N	2-Pyridinol	2-pyridone	pyridin-2-ol	95.09934	Oc1ccccn1	2-Hydroxypyridine	C5H5NO	InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)	2-Pyridone				kegg	C02502;	;hmdb	HMDB13751;	;formula	C5H5NO;	;cas	142-08-5;	;reaxys	105786;	;knapsack	C00007405;	;pmid	10952545
chebi:104071				2-[[(1-phenyl-5-tetrazolyl)thio]methyl]imidazo[1,2-a]pyrimidine		InChI=1S/C14H11N7S/c1-2-5-12(6-3-1)21-14(17-18-19-21)22-10-11-9-20-8-4-7-15-13(20)16-11/h1-9H,10H2	C14H11N7S	309.351	C1=CC=C(C=C1)N2C(=NN=N2)SCC3=CN4C=CC=NC4=N3	XBIRJEIWYOSQBA-UHFFFAOYSA-N				lincs	LSM-15429;	;formula	C14H11N7S
chebi:26153				p-menthadien-3-one		piperitenones	C10H14O		chebi:51689		formula	C10H14O
chebi:127754				(6S,7R,8S)-4-(benzenesulfonyl)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C24H26N2O4S/c1-17(2)8-9-18-10-12-19(13-11-18)24-21-14-25(15-23(28)26(21)22(24)16-27)31(29,30)20-6-4-3-5-7-20/h3-7,10-13,17,21-22,24,27H,14-16H2,1-2H3/t21-,22-,24-/m1/s1	VZUXFTGZMHEPAS-CQOQZXRMSA-N	C24H26N2O4S	CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4	438.541				lincs	LSM-39311;	;formula	C24H26N2O4S
chebi:9627				Tolylacetate		Tolylacetate	p-Tolyacetate	C9H10O2	InChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3	CDJJKTLOZJAGIZ-UHFFFAOYSA-N	150.175	CC(=O)Oc1ccc(C)cc1	p-Cresyl acetate		chebi:36054		cas	140-39-6;	;kegg	C01963;	;formula	C9H10O2
chebi:81740				Flucetosulfuron		InChI=1S/C18H22FN5O8S/c1-10(19)16(32-14(25)9-29-2)15-11(6-5-7-20-15)33(27,28)24-18(26)23-17-21-12(30-3)8-13(22-17)31-4/h5-8,10,16H,9H2,1-4H3,(H2,21,22,23,24,26)	FICWGWVVIRLNRB-UHFFFAOYSA-N	C18H22FN5O8S	487.45900	COCC(=O)OC(C(C)F)c1ncccc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1		chebi:35358		cas	412928-75-7;	;kegg	C18429;	;formula	C18H22FN5O8S
chebi:103004				N-[(2R,4aS,12aS)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide		BSKZHQCAOYVBFU-NRRYGQPISA-N	537.623	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)F)CC(=O)NCC5CCCCC5	InChI=1S/C30H36FN3O5/c1-34-25-12-11-23(16-28(35)32-17-19-6-3-2-4-7-19)39-27(25)18-38-26-13-10-22(15-24(26)30(34)37)33-29(36)20-8-5-9-21(31)14-20/h5,8-10,13-15,19,23,25,27H,2-4,6-7,11-12,16-18H2,1H3,(H,32,35)(H,33,36)/t23-,25+,27-/m1/s1	C30H36FN3O5				lincs	LSM-14350;	;formula	C30H36FN3O5
chebi:79765				A-norpregn-3(5)-ene-2,20-dione		(3aR,3bS,5aS,6S,8aS,8bS)-6-acetyl-3a,5a-dimethyl-3a,3b,4,5,5a,6,7,8,8a,8b,9,10-dodecahydrodicyclopenta[a,f]naphthalen-2(3H)-one	InChI=1S/C20H28O2/c1-12(21)16-6-7-17-15-5-4-13-10-14(22)11-20(13,3)18(15)8-9-19(16,17)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-/m0/s1	CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@]4(C)[C@H]3CC[C@]12C	CQNNLXQECGKHEH-APNJTCTJSA-N	C20H28O2	A-Norprogesterone	300.43510		chebi:47788		kegg	C15263;	;reaxys	5459076;	;formula	C20H28O2
chebi:4754				econazole		rac-1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole	(RS)-econazole	(+-)-Econazole	1-(2,4-Dichloro-beta-((p-chlorobenzyl)oxy)phenethyl)imidazole	rac-econazole	381.68400	(+-)-econazole	C18H15Cl3N2O	Econazole				wikipedia	Econazole;	;kegg	C08068	D03936;	;hmdb	HMDB15259;	;formula	C18H15Cl3N2O;	;cas	27220-47-9;	;drugbank	DB01127;	;pmid	24530389	11065186	15094063	24374794;	;reaxys	964150
chebi:99858				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		605.788	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC	C31H47N3O7S	OKIGVZMNGZVCJM-QXFFIUSXSA-N	InChI=1S/C31H47N3O7S/c1-22-19-34(23(2)21-35)31(36)28-18-25(32(4)5)11-16-29(28)41-24(3)10-8-9-17-40-30(22)20-33(6)42(37,38)27-14-12-26(39-7)13-15-27/h11-16,18,22-24,30,35H,8-10,17,19-21H2,1-7H3/t22-,23+,24+,30+/m0/s1		chebi:24995		lincs	LSM-11237;	;formula	C31H47N3O7S
chebi:48519				8H-cyclopenta[a]acenaphthylene		190.23990	InChI=1S/C15H10/c1-4-10-5-2-9-14-12-7-3-6-11(12)13(8-1)15(10)14/h1-2,4-9H,3H2	C15H10	AISVOBZYODPANH-UHFFFAOYSA-N	8H-cyclopenta[a]acenaphthylene	C1C=C2C(=C1)c1cccc3cccc2c13				beilstein	2247523;	;formula	C15H10
chebi:68585				beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C34H58N2O25/c1-8-17(43)21(47)23(49)32(53-8)59-27-14(7-40)57-31(16(36-10(3)42)28(27)60-33-24(50)22(48)18(44)11(4-37)55-33)61-29-19(45)12(5-38)56-34(25(29)51)58-26-13(6-39)54-30(52)15(20(26)46)35-9(2)41/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27+,28+,29-,30+,31-,32-,33-,34-/m0/s1	C34H58N2O25	KUFYJRYHJOACHO-YLCOBIATSA-N	beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc	alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-4GlcNAcbeta	894.82270				pmid	19443021;	;formula	C34H58N2O25
chebi:20912				D-arabinonic acid		166.12930	D-Arabonic acid	OC[C@@H](O)[C@@H](O)[C@H](O)C(O)=O	InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4+/m1/s1	C5H10O6	QXKAIJAYHKCRRA-JJYYJPOSSA-N		chebi:33509		cas	488-30-2;	;beilstein	1724262;	;formula	C5H10O6
chebi:49109				D-dopachrome		(2R)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid	InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m1/s1	C9H7NO4	[H][C@@]1(CC2=CC(=O)C(=O)C=C2N1)C(O)=O	VJNCICVKUHKIIV-ZCFIWIBFSA-N	D-Dopachrome	193.15622		chebi:49108		beilstein	6059857;	;kegg	C15566;	;formula	C9H7NO4
chebi:25248				methyl ester		carboxylic acid methyl esters	COC([*])=O	C2H3O2R	carboxylic acid methyl ester		chebi:33308		formula	C2H3O2R
chebi:91328				3-(carbamoylamino)-5-(3-fluorophenyl)-N-[(3R)-3-piperidinyl]-2-thiophenecarboxamide		C17H19FN4O2S	362.423	IAYGCINLNONXHY-GFCCVEGCSA-N	C1C[C@H](CNC1)NC(=O)C2=C(C=C(S2)C3=CC(=CC=C3)F)NC(=O)N	InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m1/s1				lincs	LSM-1006;	;formula	C17H19FN4O2S
chebi:61799		chebi:63888		beta-D-galactopyranosyl diglyceride		3-beta-galactosyl-1,2-diacylglycerol	3-beta-galactopyranosyl-1,2-diacylglycerol	1,2-diacyl-3-beta-D-galactosylglycerols	monogalactosyl diglyceride	3-beta-D-galactosyl-1,2-diacylglycerol	beta-D-galactosyldiacylglycerol	3-beta-D-galactopyranosyl-1,2-diacylglycerol	monogalactosyldiglyceride	OC[C@H]1O[C@@H](OCC(COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O	308.23870	C11H16O10R2	1,2-diacyl-3-beta-D-galactosylglycerol	beta-galactopyranosyldiglyceride	3-O-beta-D-galactosyl-1,2-diacylglycerol				pmid	7542630;	;formula	C11H16O10R2
chebi:125367				5-[4-[bis(2-chloroethyl)amino]phenyl]-8-bromo-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol		C21H25BrCl2N2O	VGJKDQPCCSDBJN-UHFFFAOYSA-N	472.246	InChI=1S/C21H25BrCl2N2O/c1-25-9-6-16-12-20(22)21(27)13-18(16)19(14-25)15-2-4-17(5-3-15)26(10-7-23)11-8-24/h2-5,12-13,19,27H,6-11,14H2,1H3	CN1CCC2=CC(=C(C=C2C(C1)C3=CC=C(C=C3)N(CCCl)CCCl)O)Br				lincs	LSM-36843;	;formula	C21H25BrCl2N2O
chebi:93344				4-[2-phenyl-5,7-bis(trifluoromethyl)-3-pyrazolo[1,5-a]pyrimidinyl]phenol		InChI=1S/C20H11F6N3O/c21-19(22,23)14-10-15(20(24,25)26)29-18(27-14)16(11-6-8-13(30)9-7-11)17(28-29)12-4-2-1-3-5-12/h1-10,30H	423.312	C1=CC=C(C=C1)C2=NN3C(=CC(=NC3=C2C4=CC=C(C=C4)O)C(F)(F)F)C(F)(F)F	AEZPAUSGTAHLOQ-UHFFFAOYSA-N	C20H11F6N3O				lincs	LSM-3711;	;formula	C20H11F6N3O
chebi:39916				(S,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis\{N-[(1R)-1-methylbutyl]methanediamine\}		InChI=1S/C28H40N4O/c1-5-7-19(3)31-27(29)23-13-9-21(10-14-23)25-17-18-26(33-25)22-11-15-24(16-12-22)28(30)32-20(4)8-6-2/h9-20,27-28,31-32H,5-8,29-30H2,1-4H3/t19-,20-,27+,28+/m1/s1	CCC[C@@H](C)N[C@H](N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)[C@@H](N)N[C@H](C)CCC	AWOSZNMNWGRQCU-SJWRPRNESA-N	C28H40N4O	2,5-BIS{[4-(2-PENTYL)DIAMINOMETHYL]PHENYL}FURAN	(S,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis{N-[(1R)-1-methylbutyl]methanediamine}	448.64356		chebi:35412		pdbechem	3AF;	;formula	C28H40N4O
chebi:133628				undecanedioic acid anion		undecanedioic acid anions		chebi:35693		formula	
chebi:88475				DG(16:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)		Diacylglycerol	Diacylglycerol(16:0/20:5n3)	Diglyceride	Diacylglycerol(16:0/20:5)	C39H66O5	WLYFADQAJKNNQG-DEWGQWFUSA-N	DG(16:0/20:5w3)	InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,26,28,37,40H,3-4,6,8-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3/b7-5-,13-11-,18-17-,22-20-,28-26-/t37-/m0/s1	DG(16:0/20:5n3)	DG(36:5)	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	Diacylglycerol(36:5)	DAG(36:5)	DAG(16:0/20:5n3)	DAG(16:0/20:5w3)	DAG(16:0/20:5)	DG(16:0/20:5)	614.940	(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate	1-Palmitoyl-2-eicosapentaenoyl-sn-glycerol	Diacylglycerol(16:0/20:5w3)		chebi:18035		hmdb	HMDB07114;	;pmid	20671299;	;formula	C39H66O5
chebi:86556				3-pyridinecarbonitrile		N#Cc1cccnc1	3-azabenzonitrile	InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H	GZPHSAQLYPIAIN-UHFFFAOYSA-N	C6H4N2	nicotinonitrile	3-cyanopyridine	104.10940	pyridine-3-carbonitrile		chebi:18379		cas	100-54-9;	;reaxys	107711;	;formula	C6H4N2;	;pmid	25679457
chebi:123054				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		InChI=1S/C28H27F3N4O5/c29-28(30,31)16-4-6-17(7-5-16)34-27(38)35-18-8-9-23-21(11-18)22-12-20(39-24(15-36)26(22)40-23)13-25(37)33-14-19-3-1-2-10-32-19/h1-11,20,22,24,26,36H,12-15H2,(H,33,37)(H2,34,35,38)/t20-,22+,24+,26-/m0/s1	NNNMMCMDOXLHLD-RXDHMRHRSA-N	C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC=CC=N5	C28H27F3N4O5	556.534				lincs	LSM-34497;	;formula	C28H27F3N4O5
chebi:110559				N-[(4S,7R,8R)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide		DXCXCRUBZQZACJ-IKDMDFKBSA-N	InChI=1S/C30H34F3N3O5S/c1-19-15-36(16-21-12-23(32)8-10-27(21)33)20(2)18-41-28-11-9-24(14-26(28)30(37)35(3)17-29(19)40-4)34-42(38,39)25-7-5-6-22(31)13-25/h5-14,19-20,29,34H,15-18H2,1-4H3/t19-,20+,29+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F	605.670	C30H34F3N3O5S		chebi:24995		lincs	LSM-22004;	;formula	C30H34F3N3O5S
chebi:126207				cyclohexyl-[(2R,3R)-1-ethylsulfonyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone		C21H30N2O4S	CCS(=O)(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO	InChI=1S/C21H30N2O4S/c1-2-28(26,27)23-18(13-24)19(16-9-5-3-6-10-16)21(23)14-22(15-21)20(25)17-11-7-4-8-12-17/h3,5-6,9-10,17-19,24H,2,4,7-8,11-15H2,1H3/t18-,19+/m0/s1	GUKKEXQSLJZPKQ-RBUKOAKNSA-N	406.541				lincs	LSM-37774;	;formula	C21H30N2O4S
chebi:26556				1-ribosylimidazolecarboxamide		1-ribosylimidazolecarboxamides		chebi:29347		formula	
chebi:83718				1,2-distearoyl-sn-glycero-3-phosphocholine		GPCho(18:0/18:0)	C44H88NO8P	1,2-Distearoyl-sn-3-phosphacholine	Phosphatidylcholine(36:0)	PC(18:0/18:0)	Distearoyl phosphatidylcholine	PC 18:0/18:0	(2R)-2,3-bis(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1	PC(36:0)	PC (18:0)2	GPC(18:0/18:0)	790.14520	NRJAVPSFFCBXDT-HUESYALOSA-N	GPCho(36:0)	1,2-dioctadecanoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:0/18:0)		chebi:66858		hmdb	HMDB08036;	;formula	C44H88NO8P;	;lipid_maps_instance	LMGP01010006;	;cas	816-94-4;	;pmid	24792199;	;reaxys	3923978
chebi:104109				2-[(6-bromo-4-quinazolinyl)amino]-4-(methylthio)butanoic acid		C13H14BrN3O2S	CSCCC(C(=O)O)NC1=NC=NC2=C1C=C(C=C2)Br	356.239	IUHZVPMVQBUAIR-UHFFFAOYSA-N	InChI=1S/C13H14BrN3O2S/c1-20-5-4-11(13(18)19)17-12-9-6-8(14)2-3-10(9)15-7-16-12/h2-3,6-7,11H,4-5H2,1H3,(H,18,19)(H,15,16,17)				lincs	LSM-15467;	;formula	C13H14BrN3O2S
chebi:120432				N'-[(5-bromo-3-indolylidene)methyl]-4-pyridinecarbohydrazide		343.178	InChI=1S/C15H11BrN4O/c16-12-1-2-14-13(7-12)11(8-18-14)9-19-20-15(21)10-3-5-17-6-4-10/h1-9,19H,(H,20,21)	C15H11BrN4O	MTUITTMTBIZOLC-UHFFFAOYSA-N	C1=CC2=C(C=C1Br)C(=CNNC(=O)C3=CC=NC=C3)C=N2				lincs	LSM-31875;	;formula	C15H11BrN4O
chebi:99307				2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		556.605	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	C28H29FN2O7S	InChI=1S/C28H29FN2O7S/c1-36-24-5-3-2-4-17(24)15-30-27(33)14-20-13-23-22-12-19(8-11-25(22)38-28(23)26(16-32)37-20)31-39(34,35)21-9-6-18(29)7-10-21/h2-12,20,23,26,28,31-32H,13-16H2,1H3,(H,30,33)/t20-,23+,26-,28-/m0/s1	CRNISVWSFUFTQR-BXFJNEMGSA-N		chebi:35358		lincs	LSM-10686;	;formula	C28H29FN2O7S
chebi:122602				1-[(5S,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C	448.557	FGFJNWQPGUBCRY-GCKMJXCFSA-N	C23H36N4O5	InChI=1S/C23H36N4O5/c1-7-10-24-23(30)25-18-8-9-19-20(11-18)32-14-16(3)27(17(4)28)12-15(2)21(31-6)13-26(5)22(19)29/h8-9,11,15-16,21H,7,10,12-14H2,1-6H3,(H2,24,25,30)/t15-,16+,21+/m0/s1		chebi:24995		lincs	LSM-34045;	;formula	C23H36N4O5
chebi:28208		chebi:18971	chebi:576		1-(5-phosphoribosyl)-4-succinamido-5-aminoimidazole		NC(=O)CCC(=O)Nc1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1N	1-(5-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole	InChI=1S/C12H20N5O9P/c13-6(18)1-2-7(19)16-11-10(14)17(4-15-11)12-9(21)8(20)5(26-12)3-25-27(22,23)24/h4-5,8-9,12,20-21H,1-3,14H2,(H2,13,18)(H,16,19)(H2,22,23,24)/t5-,8-,9-,12-/m1/s1	409.290	C12H20N5O9P	1-(5-phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole	VDSCQGGPSPZSLA-JJNLEZRASA-N				kegg	C04811;	;formula	C12H20N5O9P
chebi:110823				N-[(4S,7R,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		InChI=1S/C26H34N4O6/c1-15-12-30(25(32)18-6-7-18)16(2)14-35-22-9-8-19(27-24(31)21-10-17(3)36-28-21)11-20(22)26(33)29(4)13-23(15)34-5/h8-11,15-16,18,23H,6-7,12-14H2,1-5H3,(H,27,31)/t15-,16+,23-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4	C26H34N4O6	498.572	ZNOAHICTVVWKDV-VBURHUQHSA-N		chebi:24995		lincs	LSM-22267;	;formula	C26H34N4O6
chebi:110674				N-[(5S,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		MYTMXMAZMZDXSF-NXMSCROESA-N	467.558	C26H33N3O5	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C	InChI=1S/C26H33N3O5/c1-17-14-29(19(3)30)18(2)16-34-23-13-21(27-25(31)20-9-7-6-8-10-20)11-12-22(23)26(32)28(4)15-24(17)33-5/h6-13,17-18,24H,14-16H2,1-5H3,(H,27,31)/t17-,18+,24-/m1/s1		chebi:24995		lincs	LSM-22119;	;formula	C26H33N3O5
chebi:66384				michaolide K		IQBWQYJKNHZZBD-MXWKRVGCSA-N	(3aR,4R,6E,10E,13R,14R,15S,15aS)-14,15-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,9,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-4,13-diyl diacetate	[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\\C(C)=C\\CC\\C(C)=C\\C[C@@H](OC(C)=O)[C@](C)(O)[C@H]2O)OC(C)=O	450.52200	C24H34O8	InChI=1S/C24H34O8/c1-13-8-7-9-14(2)12-18(30-16(4)25)20-15(3)23(28)32-21(20)22(27)24(6,29)19(11-10-13)31-17(5)26/h9-10,18-22,27,29H,3,7-8,11-12H2,1-2,4-6H3/b13-10+,14-9+/t18-,19-,20-,21+,22+,24+/m1/s1		chebi:37581	chebi:35681	chebi:47622	chebi:26878		reaxys	11101581;	;formula	C24H34O8;	;pmid	17473465
chebi:108116				2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-(4-morpholinyl)-2-propen-1-one		C23H24ClN3O4	InChI=1S/C23H24ClN3O4/c1-3-31-20-14-15(13-17(24)21(20)29-2)12-16(23(28)27-8-10-30-11-9-27)22-25-18-6-4-5-7-19(18)26-22/h4-7,12-14H,3,8-11H2,1-2H3,(H,25,26)	CCOC1=C(C(=CC(=C1)C=C(C2=NC3=CC=CC=C3N2)C(=O)N4CCOCC4)Cl)OC	ZXLQIKBYLSJLEQ-UHFFFAOYSA-N	441.908				lincs	LSM-19493;	;formula	C23H24ClN3O4
chebi:84281				2-isopropyl-5-methyl-1-heptanol		C11H24O	InChI=1S/C11H24O/c1-5-10(4)6-7-11(8-12)9(2)3/h9-12H,5-8H2,1-4H3	CCC(C)CCC(CO)C(C)C	172.30770	5-methyl-2-(propan-2-yl)heptan-1-ol	QKPITXQYXIOHTB-UHFFFAOYSA-N		chebi:15734		reaxys	1840007;	;formula	C11H24O
chebi:107074				5-[2-furanyl(4-morpholinyl)methyl]-6-thiazolo[3,2-b][1,2,4]triazolol		InChI=1S/C13H14N4O3S/c18-12-11(21-13-14-8-15-17(12)13)10(9-2-1-5-20-9)16-3-6-19-7-4-16/h1-2,5,8,10,18H,3-4,6-7H2	306.342	C1COCCN1C(C2=CC=CO2)C3=C(N4C(=NC=N4)S3)O	C13H14N4O3S	NXQIRLYJSAYIKY-UHFFFAOYSA-N				lincs	LSM-18428;	;formula	C13H14N4O3S
chebi:33855		chebi:22621	chebi:87908	chebi:13819	chebi:2832		arenecarbaldehyde		*C(=O)[H]	CHOR	aryl aldehyde	an aryl aldehyde	arenecarbaldehydes	Aromatic aldehyde	29.018	an aromatic aldehyde	arenecarbaldehyde	aryl aldehydes		chebi:17478		kegg	C00193;	;formula	CHOR	29.018
chebi:64078				(1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol hydrochloride		BWHPNJVKFAPVOG-QYFJGNGUSA-N	A 77636	A 77636 hydrochloride	A77636	Cl.NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2	C20H28ClNO3	A-77636	[(1R,3S)-3-(adamantan-1-yl)-5,6-dihydroxy-3,4-dihydro-1H-isochromen-1-yl]methanaminium chloride	(1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol hydrochloride	InChI=1S/C20H27NO3.ClH/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20;/h1-2,11-13,17-18,22-23H,3-10,21H2;1H/t11?,12?,13?,17-,18-,20?;/m0./s1	3-(1'-Adamantyl)-1-aminomethyl-3,4-dihydro-5,6-dihydroxy-1H-2-benzopyran hydrochloride	A77636 hydrochloride	365.89400				cas	145307-34-2;	;reaxys	5859104;	;formula	C20H28ClNO3
chebi:40995				2-[(2-oxo-2-piperidin-1-ylethyl)sulfanyl]-6-(trifluoromethyl)pyrimidin-4-ol		2-[(2-oxo-2-piperidin-1-ylethyl)sulfanyl]-6-(trifluoromethyl)pyrimidin-4-ol	InChI=1S/C12H14F3N3O2S/c13-12(14,15)8-6-9(19)17-11(16-8)21-7-10(20)18-4-2-1-3-5-18/h6H,1-5,7H2,(H,16,17,19)	2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)SULFANYL]-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-OL	[H]Oc1nc(SC([H])([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])nc(c1[H])C(F)(F)F	C12H14F3N3O2S	UDBHGUOSOKOIAX-UHFFFAOYSA-N	321.31979				pdbechem	B1V;	;formula	C12H14F3N3O2S
chebi:109869				N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		InChI=1S/C28H37N3O5S/c1-20(2)8-6-9-23-11-12-27-25(14-23)36-26(21(3)17-31(22(4)19-32)37(27,34)35)18-30(5)28(33)15-24-10-7-13-29-16-24/h7,10-14,16,20-22,26,32H,8,15,17-19H2,1-5H3/t21-,22+,26+/m1/s1	527.678	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@H]1CN(C)C(=O)CC3=CN=CC=C3)[C@@H](C)CO	HNBFIRYNWWOTHM-UFPGJGBJSA-N	C28H37N3O5S		chebi:35618		lincs	LSM-21297;	;formula	C28H37N3O5S
chebi:50263		chebi:19636	chebi:1154		2-hydroxydicarboxylic acid		C3H4O5(CH2)n	2-hydroxydicarboxylic acids	2-Hydroxydicarboxylic acid		chebi:35692		kegg	C03668;	;formula	C3H4O5(CH2)n
chebi:45171				L-thioproline		Thiazolidinecarboxylic acid	4-thiaproline	(4R)-1,3-thiazolidine-4-carboxylic acid	OC(=O)[C@@H]1CSCN1	(4R)-4-Thiazolidinecarboxylic acid	gamma-thioproline	InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1	DZLNHFMRPBPULJ-VKHMYHEASA-N	(R)-(-)-4-Thiazolidinecarboxylic acid	133.16900	C4H7NO2S	L-thiaproline	L-Thiazolidine-4-carboxylic acid	(R)-4-Thiazolidinecarboxylic acid		chebi:64564	chebi:48875		pdbechem	PRS;	;formula	C4H7NO2S;	;cas	34592-47-7;	;patent	US2008214648;	;reaxys	81065;	;pmid	13621285	2500398	13449082	22264337;	;metacyc	CPD0-1571
chebi:34462				5alpha-Androstan-17beta-ol		5alpha-Androstan-17beta-ol	C19H32O	InChI=1S/C19H32O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h13-17,20H,3-12H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1	276.457	Androstan-17-ol	QUKZBUCPOSYYFO-KYQPOWKGSA-N	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2O				cas	1225-43-0;	;kegg	C14254;	;formula	C19H32O
chebi:6514				Loganin pentaacetate		600.567	AEJMLRVPTZEQEF-HISSRJBZSA-N	C27H36O15	InChI=1S/C27H36O15/c1-11-19(37-13(3)29)8-17-18(25(33)34-7)9-36-26(21(11)17)42-27-24(40-16(6)32)23(39-15(5)31)22(38-14(4)30)20(41-27)10-35-12(2)28/h9,11,17,19-24,26-27H,8,10H2,1-7H3/t11-,17+,19-,20+,21+,22+,23-,24+,26-,27-/m0/s1	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@@H](C)[C@H](C[C@H]12)OC(C)=O	Loganin pentaacetate				kegg	C11663;	;formula	C27H36O15
chebi:4518				dienestrol		C18H18O2	Di(p-oxyphenyl)-2,4-hexadiene	InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3	4,4'-Hydroxy-gamma,delta-diphenyl-beta,delta-hexadiene	CC=C(c1ccc(O)cc1)C(=CC)c1ccc(O)cc1	Dienestrol	266.33432	dienestrol	Dehydrostilbestrol	p,p'-(Diethylideneethylene)diphenol	NFDFQCUYFHCNBW-UHFFFAOYSA-N	4,4'-hexa-2,4-diene-3,4-diyldiphenol				wikipedia	Dienestrol;	;lincs	LSM-4142;	;kegg	C08090	D00898;	;formula	C18H18O2;	;drugbank	DB00890;	;cas	84-17-3;	;patent	US2465505	US2464203;	;reaxys	2053692;	;pmid	18275104	25188907
chebi:120812				2-(4-chlorophenyl)-5-[ethoxy(hydroxy)methylidene]-4-thiazolone		CCOC(=C1C(=O)N=C(S1)C2=CC=C(C=C2)Cl)O	283.732	C12H10ClNO3S	InChI=1S/C12H10ClNO3S/c1-2-17-12(16)9-10(15)14-11(18-9)7-3-5-8(13)6-4-7/h3-6,16H,2H2,1H3	RUUKJXNHXPIRKG-UHFFFAOYSA-N				lincs	LSM-32255;	;formula	C12H10ClNO3S
chebi:69953				2-((1S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulen-1-yl)propan-2-ol		InChI=1S/C20H34O/c1-15-7-6-8-16(2)11-13-20(5)14-12-17(19(3,4)21)18(20)10-9-15/h7,11,17-18,21H,6,8-10,12-14H2,1-5H3/b15-7+,16-11+/t17-,18-,20-/m0/s1	OEBBSSBZPLXOHC-JZTGRNQQSA-N	[H][C@@]12CC\\C(C)=C\\CC\\C(C)=C\\C[C@@]1(C)CC[C@@H]2C(C)(C)O	290.48340	C20H34O				pmid	21190330;	;formula	C20H34O
chebi:12113				5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-)		5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate	C8H5O7	InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3	213.12110	HJIBROWPWNLWHX-UHFFFAOYSA-K	OC(=CC=C(CC([O-])=O)C([O-])=O)C([O-])=O		chebi:27092		formula	C8H5O7
chebi:96266				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide		InChI=1S/C26H34N6O5/c1-18-13-32(19(2)16-33)25(34)10-7-11-31-14-21(27-29-31)17-36-24(18)15-30(3)26(35)22-12-23(37-28-22)20-8-5-4-6-9-20/h4-6,8-9,12,14,18-19,24,33H,7,10-11,13,15-17H2,1-3H3/t18-,19-,24+/m0/s1	510.586	C26H34N6O5	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)N=N2)[C@@H](C)CO	XYWPMUCHOREPKK-AXHZCLLHSA-N		chebi:24995		lincs	LSM-7645;	;formula	C26H34N6O5
chebi:88344				(14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(14Z17Z,20Z,23Z,26Z)-dotriaconta-14,17,20,23,26-pentaenoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	32:5n-6-CoA	TVWZLJJJUVOFOH-QUHUYQPJSA-N	(14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-coenzyme A	1220.292	InChI=1S/C53H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h8-9,11-12,14-15,17-18,20-21,40-42,46-48,52,63-64H,4-7,10,13,16,19,22-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/b9-8-,12-11-,15-14-,18-17-,21-20-/t42-,46-,47-,48+,52-/m1/s1	C32:5(omega-6)-CoA	32:5(n-6)-CoA	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	C53H88N7O17P3S		chebi:61910	chebi:51006		formula	C53H88N7O17P3S
chebi:58976				p-azobenzenesulfonate		AJMNDPOSKIBVGX-BUHFOSPRSA-M	261.27600	InChI=1S/C12H10N2O3S/c15-18(16,17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9H,(H,15,16,17)/p-1/b14-13+	4-(2-phenyldiazenyl)-benzenesulfonate	[O-]S(=O)(=O)c1ccc(cc1)\\N=N\\c1ccccc1	C12H9N2O3S	azobenzene-4-sulfonate	p-(phenylazo)benzenesulfonate	4-[(E)-phenyldiazenyl]benzene-1-sulfonate		chebi:53348		pmid	77841;	;formula	C12H9N2O3S
chebi:60158				(E)-4,8-dimethyl-1,3,7-nonatriene		(3E)-4,8-dimethyl-1,3,7-nonatriene	150.26060	CC(C)=CCC\\C(C)=C\\C=C	InChI=1S/C11H18/c1-5-7-11(4)9-6-8-10(2)3/h5,7-8H,1,6,9H2,2-4H3/b11-7+	C11H18	LUKZREJJLWEWQM-YRNVUSSQSA-N				beilstein	1840508;	;cas	19945-61-0;	;gmelin	364537;	;formula	C11H18;	;pmid	10482672
chebi:63504				gitoxigenin 3-acetate		C25H36O6	(3beta,5beta,16beta)-3-acetoxy-14,16-dihydroxycard-20(22)-enolide	3-acetylgitoxigenin	3-Monoacetylgitoxigenin	3-beta,14,16-beta-Trihydroxy-5-beta-card-20(22)-enolide 3-acetate	InChI=1S/C25H36O6/c1-14(26)31-17-6-8-23(2)16(11-17)4-5-19-18(23)7-9-24(3)22(15-10-21(28)30-13-15)20(27)12-25(19,24)29/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18+,19-,20+,22+,23+,24-,25+/m1/s1	3beta-acetoxy-14,16beta-dihydroxy-5beta,14beta-card-20(22)-enolide	432.54970	IBVUJOOHHPQIOV-YOVVEKLRSA-N	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)OC(C)=O	gitoxigenin 3beta-acetate				beilstein	61015;	;cas	1059-21-8;	;reaxys	61015;	;formula	C25H36O6;	;pmid	7739045
chebi:15415		chebi:23920	chebi:10788	chebi:12817	chebi:10551		ent-kaurene		ONVABDHFQKWOSV-HPUSYDDDSA-N	[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C(=C)C4	(5beta,8alpha,9beta,10alpha,13alpha)-kaur-16-ene	C20H32	272.46808	ent-kaur-16-ene	ent-Kaur-16-ene	ent-Kaurene	InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19-,20-/m1/s1				kegg	C06090;	;formula	C20H32;	;lipid_maps_instance	LMPR0104130002;	;cas	562-28-7;	;pmid	21122070	16714024	21228464;	;knapsack	C00007253;	;reaxys	2050704
chebi:78639				fatty alcohol 26:1		Fatty alcohol 26:1	hexacosen-1-ol	C26H52O	380.6905	O[*]		chebi:24026		formula	C26H52O
chebi:90495				sphingomyelin 37:0		SM(38:0)	sphingomyelin(38:0)	SM 38:0	C9H19N2O6PR2	282.231	*[C@@H](O)[C@@H](NC(=O)*)COP(OCC[N+](C)(C)C)(=O)[O-]		chebi:64583		formula	C9H19N2O6PR2
chebi:124538				4-[[[(2S,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C26H35N3O5/c1-17-13-29(18(2)16-30)25(31)21-7-6-8-22(27(3)4)24(21)34-23(17)15-28(5)14-19-9-11-20(12-10-19)26(32)33/h6-12,17-18,23,30H,13-16H2,1-5H3,(H,32,33)/t17-,18-,23-/m1/s1	C26H35N3O5	UVOFBRDPHAWRDI-PMAPCBKXSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@H](C)CO	469.574		chebi:22723		lincs	LSM-35980;	;formula	C26H35N3O5
chebi:123450				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		C27H34N2O7S	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NC5CCCCC5	MPXYHEQTTLDTMZ-MUUNGVPUSA-N	530.635	InChI=1S/C27H34N2O7S/c1-34-19-8-5-9-21(13-19)37(32,33)29-18-10-11-24-22(12-18)23-14-20(35-25(16-30)27(23)36-24)15-26(31)28-17-6-3-2-4-7-17/h5,8-13,17,20,23,25,27,29-30H,2-4,6-7,14-16H2,1H3,(H,28,31)/t20-,23-,25+,27+/m0/s1		chebi:35358		lincs	LSM-34892;	;formula	C27H34N2O7S
chebi:94369				N-methylcarbamic acid [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] ester		InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13?,15-/m0/s1	C[C@@]12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C	275.347	PIJVFDBKTWXHHD-WUJWULDRSA-N	C15H21N3O2				lincs	LSM-5037;	;formula	C15H21N3O2
chebi:72405				lysophosphatidylserine 16:0(1-)		496.5542	LPS(16:0)	Lyso-PS(16:0)	lysophosphatidylserine(16:0)	C22H43NO9P	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	LPS 16:0		chebi:68497		formula	C22H43NO9P
chebi:50543				cis-isoeugenol		Isoeugenol (II)	(Z)-Isoeugenol	cis-4-Propenylguaiacol	Isoeugenol cis-form	COc1cc(\\C=C/C)ccc1O	cis-2-Methoxy-4-propenylphenol	InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3-	(Z)-2-methoxy-4-propenylphenol	C10H12O2	iso-Eugenol 1	BJIOGJUNALELMI-ARJAWSKDSA-N	2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenol	164.20108		chebi:18224		cas	5912-86-7;	;beilstein	1909603;	;wikipedia	Isoeugenol;	;formula	C10H12O2
chebi:106923				1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C30H44N4O6	556.695	QZYXNEJVPTWBHC-KJZXJLKKSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC	InChI=1S/C30H44N4O6/c1-20-18-34(21(2)19-35)29(36)26-16-24(33-30(37)32-23-9-12-25(38-5)13-10-23)11-14-27(26)40-22(3)8-6-7-15-39-28(20)17-31-4/h9-14,16,20-22,28,31,35H,6-8,15,17-19H2,1-5H3,(H2,32,33,37)/t20-,21+,22-,28+/m0/s1		chebi:24995		lincs	LSM-18277;	;formula	C30H44N4O6
chebi:76637				(3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-CoA		(R)-3-hydroxy-(11Z,14Z,17Z)-eicosatrienoyl-CoA	C41H68N7O18P3S	CC\\C=C/C\\C=C/C\\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(R)-3-hydroxy-(11Z,14Z,17Z)-icosatrienoyl-CoA	(3R,11Z,14Z,17Z)-3-hydroxyeicosatrienoyl-CoA	(3R,11Z,14Z,17Z)-3-hydroxyeicosatrienoyl-coenzyme A	InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-30,34-36,40,49,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b6-5-,9-8-,12-11-/t29-,30-,34-,35-,36+,40-/m1/s1	1072.00100	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,11Z,14Z,17Z)-3-hydroxyicosa-11,14,17-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	AUKMTTJFPKEFDQ-IVICTRQZSA-N	(3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-coenzyme A		chebi:15456	chebi:51006	chebi:20060	chebi:33184		formula	C41H68N7O18P3S
chebi:71417		chebi:8432		procarbazine		N-Isopropyl-alpha-(2-methylhydrazino)-p-toluamide	Procarbazin	4-((2-Methylhydrazino)methyl)-N-isopropylbenzamide	procarbazine	221.29880	N-isopropyl-4-[(2-methylhydrazino)methyl]benzamide	procarbazina	C12H19N3O	2-(p-Isopropylcarbamoylbenzyl)-1-methylhydrazine	N-4-Isopropylcarbamoylbenzyl-N'-methylhydrazine	N-Isopropyl-p-(2-methylhydrazinomethyl)-benzamide	1-Methyl-2-(p-(isopropylcarbamoyl)benzyl)hydrazine	N-(1-methylethyl)-4-[(2-methylhydrazino)methyl]benzamide	CPTBDICYNRMXFX-UHFFFAOYSA-N	CNNCc1ccc(cc1)C(=O)NC(C)C	N-(1-Methylethyl)-4-((2-methylhydrazino)methyl)benzamide	InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)	procarbazinum	p-(2-Methylhydrazinomethyl)-N-isopropylbenzamide		chebi:22702		wikipedia	Procarbazine;	;lincs	LSM-2272;	;kegg	C07402	D08423;	;hmdb	HMDB15299;	;formula	C12H19N3O;	;drugbank	DB01168;	;cas	671-16-9;	;patent	US3830840	BE618638	US2007122414	US2008107661	US3520926;	;pmid	22423248	21420247	23071237	22744756	21703849	21740300	22708037	22913972	22851558	21870118;	;reaxys	958270
chebi:51565				sodium tetrachloroaurate		hydrochloroauric acid, sodium salt	sodium tetrachloroaurate(1-)	361.76712	tetrachloroauric(3+) acid, sodium salt	natrium tetrachloroauratum	sodium tetrachloridoaurate(III)	Na[AuCl4]	sodium tetrachloroaurate(III)	AuCl4Na	InChI=1S/Au.4ClH.Na/h;4*1H;/q+3;;;;;+1/p-4	sodium chloroaurate	tetrachloroaurate(1-) sodium	sodium gold(III) chloride	[Na+].Cl[Au-](Cl)(Cl)Cl	IXPWAPCEBHEFOV-UHFFFAOYSA-J	gold sodium chloride	sodium gold chloride	gold chloride sodium	sodium tetrachloridoaurate(1-)	sodium tetrachloridoaurate				cas	15189-51-2;	;gmelin	41458;	;formula	AuCl4Na
chebi:70842				methyl 4-hydroxypiperidine-3-carboxylate		methyl 4-hydroxypiperidine-3-carboxylate	InChI=1S/C7H13NO3/c1-11-7(10)5-4-8-3-2-6(5)9/h5-6,8-9H,2-4H2,1H3	C7H13NO3	COC(=O)C1CNCCC1O	KQOGWNKGUKQZHP-UHFFFAOYSA-N	159.18300		chebi:48630	chebi:35681		pmid	22770225;	;formula	C7H13NO3
chebi:101509				N-[(2R,3S,6R)-6-[2-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide		C21H27FN4O5	434.462	InChI=1S/C21H27FN4O5/c1-12-19(13(2)31-26-12)25-21(29)23-10-9-16-7-8-17(18(11-27)30-16)24-20(28)14-3-5-15(22)6-4-14/h3-6,16-18,27H,7-11H2,1-2H3,(H,24,28)(H2,23,25,29)/t16-,17+,18+/m1/s1	VZLRHERICGIZBB-SQNIBIBYSA-N	CC1=C(C(=NO1)C)NC(=O)NCC[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CC=C(C=C3)F				lincs	LSM-12872;	;formula	C21H27FN4O5
chebi:60117				trehalose sulfate		trehalose sulfates		chebi:37909		formula	
chebi:105923				3-(benzenesulfonyl)-2-imino-1-propyl-5-dipyrido[1,2-d:3',4'-f]pyrimidinone		394.449	CCCN1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=CC=C3)C(=O)N4C=CC=CC4=N2	C20H18N4O3S	InChI=1S/C20H18N4O3S/c1-2-11-24-18(21)16(28(26,27)14-8-4-3-5-9-14)13-15-19(24)22-17-10-6-7-12-23(17)20(15)25/h3-10,12-13,21H,2,11H2,1H3	RFRKXWSSFQLIFP-UHFFFAOYSA-N				lincs	LSM-17284;	;formula	C20H18N4O3S
chebi:4343				Debneyol		Debneyol	C15H26O2	238.366	XJXXJYGANFEEDD-NMFUWQPSSA-N	C[C@@H]1CCCC2=CC[C@H](C[C@]12C)[C@](C)(O)CO	InChI=1S/C15H26O2/c1-11-5-4-6-12-7-8-13(9-14(11,12)2)15(3,17)10-16/h7,11,13,16-17H,4-6,8-10H2,1-3H3/t11-,13-,14-,15-/m1/s1				cas	99694-82-3;	;kegg	C09653;	;knapsack	C00003125;	;formula	C15H26O2
chebi:125032				LSM-36494		358.460	C18H22N4O2S	InChI=1S/C18H22N4O2S/c1-3-4-13-5-7-14(8-6-13)18-15-9-22(10-16(18)20-15)25(23,24)17-11-21(2)12-19-17/h3-8,11-12,15-16,18,20H,9-10H2,1-2H3/t15-,16+,18?	MNGSHUISMCUCGK-BYICEURKSA-N	CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)S(=O)(=O)C4=CN(C=N4)C				lincs	LSM-36494;	;formula	C18H22N4O2S
chebi:102331				2-[(2R,4aS,12aS)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)F)CC(=O)NCCN5CCCCC5	InChI=1S/C29H37FN4O6S/c1-33-25-10-9-22(18-28(35)31-12-15-34-13-3-2-4-14-34)40-27(25)19-39-26-11-8-21(17-24(26)29(33)36)32-41(37,38)23-7-5-6-20(30)16-23/h5-8,11,16-17,22,25,27,32H,2-4,9-10,12-15,18-19H2,1H3,(H,31,35)/t22-,25+,27-/m1/s1	588.693	TUUZOQPHVDGSNW-BUALBWRZSA-N	C29H37FN4O6S		chebi:35358		lincs	LSM-13683;	;formula	C29H37FN4O6S
chebi:126416				1-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CCCCC4	640.830	LHPQGQHPHMSMSB-WYOWBBOASA-N	InChI=1S/C36H53FN4O5/c1-25-21-41(26(2)24-42)35(43)32-20-31(39-36(44)38-30-15-13-29(37)14-16-30)17-18-33(32)46-27(3)10-8-9-19-45-34(25)23-40(4)22-28-11-6-5-7-12-28/h13-18,20,25-28,34,42H,5-12,19,21-24H2,1-4H3,(H2,38,39,44)/t25-,26-,27-,34+/m1/s1	C36H53FN4O5		chebi:24995		lincs	LSM-37981;	;formula	C36H53FN4O5
chebi:52571				N-arachidonoylphosphatidylethanolamine		555.59740	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCCOP(O)(=O)OCC(COC([*])=O)OC([*])=O	N-arachidonoylphosphatidylethanolamines	C27H42NO9PR2		chebi:36314		formula	C27H42NO9PR2
chebi:87268				2-(carboxyethoxy)propanal		146.14120	2-[(1-oxopropan-2-yl)oxy]propanoic acid	C6H10O4	InChI=1S/C6H10O4/c1-4(3-7)10-5(2)6(8)9/h3-5H,1-2H3,(H,8,9)	PXTAAGVROLGXED-UHFFFAOYSA-N	CC(OC(C)C(O)=O)C=O		chebi:17478	chebi:25754	chebi:25698		formula	C6H10O4
chebi:5000		chebi:239434		fenfluramine		1-(m-trifluoromethyl-phenyl)-2-ethylaminopropane	3-(trifluoromethyl)-N-ethyl-alpha-methylphenethylamine	C12H16F3N	fenfluramine	N-ethyl-alpha-methyl-3-trifluoromethylphenethylamine	Fenfluramine	InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3	DBGIVFWFUFKIQN-UHFFFAOYSA-N	231.25730	N-ethyl-1-(3-(trifluoromethyl)phenyl)propan-2-amine	fenfluraminum	Ethyl-[1-methyl-2-(3-trifluoromethyl-phenyl)-ethyl]-amine	CCNC(C)Cc1cccc(c1)C(F)(F)F	N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine	2-ethylamino-1-(3-trifluoromethylphenyl)propane	(+-)-fenfluramine				wikipedia	Fenfluramine;	;beilstein	2109374;	;kegg	C06996	D07945;	;hmdb	HMDB15322;	;formula	C12H16F3N;	;patent	US3198833;	;cas	458-24-2;	;drugbank	DB00574;	;pmid	15637164	15677429	11716826;	;reaxys	2109374
chebi:90715				5,20-DiHETE(1-)		5,20-dihydroxy-6E,8Z,11Z,14Z-eicosatetraenoate	C20H31O4	5,20-DiHETE	C(=O)([O-])CCCC(/C=C/C=C\\C/C=C\\C/C=C\\CCCCCO)O	IWYJGYZCHKEPCK-DHYYJNSCSA-M	InChI=1S/C20H32O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8,10,12,15,19,21-22H,1,6-7,9,11,13-14,16-18H2,(H,23,24)/p-1/b4-2-,5-3-,10-8-,15-12+	5,20-dihydroxy-6E,8Z,11Z,14Z-icosatetraenoate	335.459	(6E,8Z,11Z,14Z)-5,20-dihydroxyicosa-6,8,11,14-tetraenoate	(6E,8Z,11Z,14Z)-5,20-dihydroxyicosatetraenoate		chebi:76567	chebi:76307	chebi:62937	chebi:57560	chebi:131877		formula	C20H31O4
chebi:74072				Ile-Leu		C12H24N2O3	CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(O)=O	JWBXCSQZLLIOCI-GUBZILKMSA-N	IL	L-Ile-L-Leu	isoleucylleucine	Isoleucyl-Leucine	244.33060	InChI=1S/C12H24N2O3/c1-5-8(4)10(13)11(15)14-9(12(16)17)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1		chebi:46761		hmdb	HMDB28911;	;reaxys	4250998;	;formula	C12H24N2O3
chebi:72065				phosphatidylserine 36:1(1-)		PS 36:1	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	phosphatidylserine(36:1)	789.0511	C42H79NO10P	PS(36:1)		chebi:57262		formula	C42H79NO10P
chebi:53465				alpha-L-Fucp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc		1056.96330	MMF(3)	MTUCPVGHGILPNY-JSZKFYPPSA-N	alpha-L-Fuc-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-D-GlcNAc	L-Fuc-alpha-(1->3)-[D-Man-alpha-(1->3)-[D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)]-D-GlcNAc	alpha-L-fucopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose	InChI=1S/C40H68N2O30/c1-9-19(49)24(54)28(58)38(63-9)71-33-18(42-11(3)48)35(61)64-15(7-46)32(33)70-36-17(41-10(2)47)23(53)31(14(6-45)67-36)69-40-30(60)34(72-39-29(59)26(56)21(51)13(5-44)66-39)22(52)16(68-40)8-62-37-27(57)25(55)20(50)12(4-43)65-37/h9,12-40,43-46,49-61H,4-8H2,1-3H3,(H,41,47)(H,42,48)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35?,36-,37-,38-,39+,40-/m0/s1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	C40H68N2O30	Fuc-alpha-(1->3)-[Man-alpha-(1->3)-[Man-alpha-(1->6)]-Man-beta-(1->4)-GlcNAc-beta-(1->4)]-GlcNAc				pmid	10365448	9621106;	;formula	C40H68N2O30
chebi:87033				N-acyl-(4E,8E)-9-methylsphinga-4,8-dienine		CCCCCCCCC\\C(C)=C\\CC\\C=C\\[C@@H](O)[C@H](CO)NC([*])=O	C20H36NO3R	a 9-methyl-(4E,8E)-sphinga-4,8-dienine ceramide		chebi:17761		formula	C20H36NO3R
chebi:94006				N-[2-(2-phenylphenoxy)ethyl]-2-furancarboxamide		XOWNJUKMTCPTEG-UHFFFAOYSA-N	C19H17NO3	307.344	InChI=1S/C19H17NO3/c21-19(18-11-6-13-22-18)20-12-14-23-17-10-5-4-9-16(17)15-7-2-1-3-8-15/h1-11,13H,12,14H2,(H,20,21)	C1=CC=C(C=C1)C2=CC=CC=C2OCCNC(=O)C3=CC=CO3				lincs	LSM-4594;	;formula	C19H17NO3
chebi:99803				LSM-11182		InChI=1S/C37H46N4O4/c1-25-21-41(26(2)23-42)37(44)35-34(30-18-12-13-19-31(30)40(35)6)29-17-11-10-16-28(29)24-45-33(25)22-39(5)36(43)32(38(3)4)20-27-14-8-7-9-15-27/h7-19,25-26,32-33,42H,20-24H2,1-6H3/t25-,26-,32-,33-/m0/s1	C37H46N4O4	UJZHWGMAKJZUOC-SWWUGJJYSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H](CC4=CC=CC=C4)N(C)C)C5=CC=CC=C5N2C)[C@@H](C)CO	610.787				lincs	LSM-11182;	;formula	C37H46N4O4
chebi:90813				5(S),15(S)-DiHETE(1-)		(5S,15S)-dihydroxy-(6E,8Z,11Z,13E)-icosatetraenoate	C20H31O4	UXGXCGPWGSUMNI-BVHTXILBSA-M	(5S,15S)-dihydroxy-(6E,8Z,11Z,13E)-eicosatetraenoate	InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1	C(CCC[C@@H](/C=C/C=C\\C\\C=C/C=C/[C@H](CCCCC)O)O)([O-])=O	(5S,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate	(5S,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosatetraenoate	335.459		chebi:76567	chebi:59835	chebi:62937	chebi:57560	chebi:131877		formula	C20H31O4
chebi:87590				(2E)-2-tridecene		XWVHBWQEYOROBE-HWKANZROSA-N	CCCCCCCCCC\\C=C\\C	(2E)-tridec-2-ene	InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5H,4,6-13H2,1-2H3/b5-3+	182.34550	C13H26	trans-2-tridecene		chebi:32878		cas	41446-58-6;	;reaxys	1840716;	;formula	C13H26
chebi:78174				1-(alk-1-enyl)-glycero-3-phosphate(2-)		1-(alk-1-enyl)-glycero-3-phosphate	C5H8O6PR	OC(COC=C[*])COP([O-])([O-])=O		chebi:78171		formula	C5H8O6PR
chebi:105827				2-(butylthio)-4-oxo-1H-pyrimidine-6-carboxylic acid		CCCCSC1=NC(=O)C=C(N1)C(=O)O	NUBJVMLEUWMEQU-UHFFFAOYSA-N	C9H12N2O3S	InChI=1S/C9H12N2O3S/c1-2-3-4-15-9-10-6(8(13)14)5-7(12)11-9/h5H,2-4H2,1H3,(H,13,14)(H,10,11,12)	228.270		chebi:78574		lincs	LSM-17188;	;formula	C9H12N2O3S
chebi:66068				igalan		C15H20O2	232.31810	(3aR,5R,6R,7aR)-6-methyl-3-methylene-5-(prop-1-en-2-yl)-6-vinylhexahydro-1-benzofuran-2(3H)-one	InChI=1S/C15H20O2/c1-6-15(5)8-13-11(7-12(15)9(2)3)10(4)14(16)17-13/h6,11-13H,1-2,4,7-8H2,3,5H3/t11-,12-,13-,15+/m1/s1	IFASGTOWHLMHEZ-BHPKHCPMSA-N	1,3,11(13)-elematriene-8beta,12-olide	[H][C@@]12C[C@](C)(C=C)[C@H](C[C@]1([H])C(=C)C(=O)O2)C(C)=C		chebi:37667		pmid	12392098;	;formula	C15H20O2;	;reaxys	5267066
chebi:97822				2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide		InChI=1S/C33H38N4O5S/c1-36-28-11-10-25(17-31(38)35-24-13-14-37(20-24)19-22-6-3-2-4-7-22)42-30(28)21-41-29-12-9-23(16-27(29)33(36)40)34-32(39)18-26-8-5-15-43-26/h2-9,12,15-16,24-25,28,30H,10-11,13-14,17-21H2,1H3,(H,34,39)(H,35,38)/t24-,25-,28+,30-/m0/s1	YIAMBQQGWRAZTQ-QFSTWRFZSA-N	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6	602.746	C33H38N4O5S				lincs	LSM-9201;	;formula	C33H38N4O5S
chebi:85017				N-tricosanoylsphinganine-1-phosphocholine		InChI=1S/C46H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h44-45,49H,6-43H2,1-5H3,(H-,47,50,51,52)/t44-,45+/m0/s1	C46H95N2O6P	SM (d18:0/23:0)	803.23010	CRPAVAKPGRALOU-YWPUXERESA-N	(2S,3R)-3-hydroxy-2-(tricosanoylamino)octadecyl 2-(trimethylammonio)ethyl phosphate	CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC		chebi:67090		hmdb	HMDB12093;	;formula	C46H95N2O6P
chebi:91479				6-[4-methoxy-3-(3-oxolanyloxy)phenyl]-3-[2-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine		InChI=1S/C22H19F3N4O3S/c1-30-18-7-6-13(10-19(18)32-14-8-9-31-11-14)17-12-33-21-27-26-20(29(21)28-17)15-4-2-3-5-16(15)22(23,24)25/h2-7,10,14H,8-9,11-12H2,1H3	COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4C(F)(F)F)OC5CCOC5	CLVUZWSRQXKIEX-UHFFFAOYSA-N	476.473	C22H19F3N4O3S				lincs	LSM-1245;	;formula	C22H19F3N4O3S
chebi:92277				(3S)-3-cyano-3-[[[(2S)-1-[(2S)-3,3-dimethyl-1-oxo-2-[[oxo-[4-(trifluoromethyl)phenyl]methyl]amino]butyl]-2-pyrrolidinyl]-oxomethyl]amino]propanoic acid		TYZKBBPMEDTMJM-XYJFISCASA-N	C23H27F3N4O5	CC(C)(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C#N)NC(=O)C2=CC=C(C=C2)C(F)(F)F	InChI=1S/C23H27F3N4O5/c1-22(2,3)18(29-19(33)13-6-8-14(9-7-13)23(24,25)26)21(35)30-10-4-5-16(30)20(34)28-15(12-27)11-17(31)32/h6-9,15-16,18H,4-5,10-11H2,1-3H3,(H,28,34)(H,29,33)(H,31,32)/t15-,16-,18+/m0/s1	496.480		chebi:16670		lincs	LSM-2333;	;formula	C23H27F3N4O5
chebi:123988				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C23H39N3O6S	485.639	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CNC	GOTBAIXNEHVFNA-BZDHPDOMSA-N	InChI=1S/C23H39N3O6S/c1-16-14-26(17(2)15-27)23(28)20-12-19(25-33(5,29)30)9-10-21(20)32-18(3)8-6-7-11-31-22(16)13-24-4/h9-10,12,16-18,22,24-25,27H,6-8,11,13-15H2,1-5H3/t16-,17+,18+,22-/m1/s1		chebi:24995		lincs	LSM-35430;	;formula	C23H39N3O6S
chebi:29755				arsanide		InChI=1S/AsH2/h1H2/q-1	[AsH2](-)	dihydridoarsenate(1-)	arsanide	DRQOYSLXOZXEBV-UHFFFAOYSA-N	[H][As-][H]	AsH2	76.93748				gmelin	217243;	;formula	AsH2
chebi:70975				heparan sulfate alpha-D-glucosaminide 3-sulfate polyanion		heparan sulfate alpha-D-glucosaminide 3-sulfate anion	heparan sulfate alpha-D-glucosaminide 3-sulfate	C6H13NO8S(C12H15NO19S3)n		chebi:63551	chebi:61660		formula	C6H13NO8S(C12H15NO19S3)n
chebi:68697				isochaetoglobosin D		C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\\C=C\\C[C@H](C)\\C=C(C)\\C(=O)C(=O)CCC2=O)[C@H](O)C1=C	PTPJKVDJLHYTML-XANHDBJGSA-N	(3S,3aR,4S,6S,6aR,7E,10S,11E,17aR)-6-hydroxy-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-5-methylene-3,3a,4,5,6,6a,9,10,15,16-decahydro-1H-cyclotrideca[d]isoindole-1,13,14,17(2H)-tetrone	C32H36N2O5	528.63860	InChI=1S/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19,23,25,28,30,33,38H,4,8,12-13,15H2,1-3H3,(H,34,39)/b10-7+,18-14+/t17-,19+,23-,25-,28-,30+,32+/m0/s1				reaxys	5685367;	;formula	C32H36N2O5;	;pmid	12357398
chebi:72465				alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcNAcp		RDGBSQPYYFLGJQ-NLFUWFABSA-N	C31H52N2O24	3,5-dideoxy-5-(glycoloylamino)-D-glycero-beta-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	Neu5Gcalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta	Neu5Gca2-3Galb1-4(Fuca1-3)GlcNAcb	alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	InChI=1S/C31H52N2O24/c1-8-17(42)20(45)21(46)28(51-8)55-25-16(32-9(2)38)27(48)52-13(6-36)23(25)54-29-22(47)26(19(44)12(5-35)53-29)57-31(30(49)50)3-10(39)15(33-14(41)7-37)24(56-31)18(43)11(40)4-34/h8,10-13,15-29,34-37,39-40,42-48H,3-7H2,1-2H3,(H,32,38)(H,33,41)(H,49,50)/t8-,10-,11+,12+,13+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27+,28-,29-,31-/m0/s1	836.74360	alpha-N-glycoloylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine				pmid	19443021	25568069;	;formula	C31H52N2O24
chebi:107732				1-(3-chloro-4-fluorophenyl)-4-[(4-methyl-1-piperazinyl)-oxomethyl]-2-pyrrolidinone		InChI=1S/C16H19ClFN3O2/c1-19-4-6-20(7-5-19)16(23)11-8-15(22)21(10-11)12-2-3-14(18)13(17)9-12/h2-3,9,11H,4-8,10H2,1H3	CN1CCN(CC1)C(=O)C2CC(=O)N(C2)C3=CC(=C(C=C3)F)Cl	339.793	C16H19ClFN3O2	FHGYJOBEMJFCCO-UHFFFAOYSA-N				lincs	LSM-19110;	;formula	C16H19ClFN3O2
chebi:127707				N-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C33H53N5O6S/c1-24-18-38(25(2)22-39)33(40)29-17-28(35-45(41,42)32-21-37(5)23-34-32)14-15-30(29)44-26(3)11-9-10-16-43-31(24)20-36(4)19-27-12-7-6-8-13-27/h14-15,17,21,23-27,31,35,39H,6-13,16,18-20,22H2,1-5H3/t24-,25-,26-,31+/m0/s1	RXBYOUMPLNOHOY-WJQRCLFPSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4	C33H53N5O6S	647.871		chebi:24995		lincs	LSM-39264;	;formula	C33H53N5O6S
chebi:66748				phomacin C		InChI=1S/C25H37NO4/c1-14(2)8-21-23-17(5)16(4)11-19-10-15(3)9-18(13-27)12-20(28)6-7-22(29)25(19,23)24(30)26-21/h6-7,10-11,14,17-21,23,27-28H,8-9,12-13H2,1-5H3,(H,26,30)/b7-6+,15-10+/t17-,18+,19+,20-,21+,23+,25-/m1/s1	AQAFUDMWTUOKSI-USVVNQICSA-N	415.56560	[H][C@]12C=C(C)[C@@H](C)[C@@]3([H])[C@H](CC(C)C)NC(=O)[C@@]13C(=O)\\C=C\\[C@@H](O)C[C@@H](CO)C\\C(C)=C\\2	(3S,3aR,4S,6aS,7E,10S,12S,13E,15aS)-12-hydroxy-10-(hydroxymethyl)-4,5,8-trimethyl-3-(2-methylpropyl)-3,3a,4,6a,9,10,11,12-octahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione	C25H37NO4				pmid	11671521;	;formula	C25H37NO4
chebi:29017		chebi:588	chebi:18992	chebi:6266		1-acyl-sn-glycero-3-phosphoethanolamine		L-2-Lysophosphatidylethanolamine	C6H13NO7PR	1-Acyl-sn-glycero-3-phosphoethanolamine	CC(=O)OC[C@@H](O)COP(O)(=O)OCCN		chebi:55493		kegg	C04438;	;formula	C6H13NO7PR;	;lipid_maps_instance	LMGP02050000
chebi:59458		chebi:57507		N-[(R)-4-phosphonatopantothenoyl]-L-cysteinate(3-)		N-[(R)-4-phosphonatopantothenoyl]-L-cysteinate trianion	CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C([O-])=O	C12H20N2O9PS	InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/p-3/t7-,9-/m0/s1	XQYALQVLCNHCFT-CBAPKCEASA-K	N-{N-[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonatooxybutanoyl]-beta-alanyl}-L-cysteinate	399.33400	N-[(R)-4-phosphopantothenoyl]-L-cysteine				formula	C12H20N2O9PS
chebi:105438				4-[[[1-oxo-2-[(2-oxo-3-phenyl-1-benzopyran-7-yl)oxy]propyl]amino]methyl]-1-cyclohexanecarboxylic acid		ITGDFJSZWWNVPR-UHFFFAOYSA-N	449.497	InChI=1S/C26H27NO6/c1-16(24(28)27-15-17-7-9-19(10-8-17)25(29)30)32-21-12-11-20-13-22(18-5-3-2-4-6-18)26(31)33-23(20)14-21/h2-6,11-14,16-17,19H,7-10,15H2,1H3,(H,27,28)(H,29,30)	C26H27NO6	CC(C(=O)NCC1CCC(CC1)C(=O)O)OC2=CC3=C(C=C2)C=C(C(=O)O3)C4=CC=CC=C4				lincs	LSM-16801;	;formula	C26H27NO6
chebi:105862				2-(1H-benzimidazol-2-yl)-1-(3-nitrophenyl)ethanone		C15H11N3O3	InChI=1S/C15H11N3O3/c19-14(10-4-3-5-11(8-10)18(20)21)9-15-16-12-6-1-2-7-13(12)17-15/h1-8H,9H2,(H,16,17)	281.267	KSKHWQGLBMCMKE-UHFFFAOYSA-N	C1=CC=C2C(=C1)NC(=N2)CC(=O)C3=CC(=CC=C3)[N+](=O)[O-]		chebi:76224		lincs	LSM-17223;	;formula	C15H11N3O3
chebi:124963				1-(3-fluorophenyl)-3-(4-morpholinyl)-2-phenyl-1-propanone		C19H20FNO2	313.367	InChI=1S/C19H20FNO2/c20-17-8-4-7-16(13-17)19(22)18(15-5-2-1-3-6-15)14-21-9-11-23-12-10-21/h1-8,13,18H,9-12,14H2	C1COCCN1CC(C2=CC=CC=C2)C(=O)C3=CC(=CC=C3)F	OBWBFKKSRSLTHA-UHFFFAOYSA-N				lincs	LSM-36422;	;formula	C19H20FNO2
chebi:121725				N-(4-acetylphenyl)-2-thiophen-2-ylacetamide		XJRYZRNVZVLBRJ-UHFFFAOYSA-N	CC(=O)C1=CC=C(C=C1)NC(=O)CC2=CC=CS2	259.325	InChI=1S/C14H13NO2S/c1-10(16)11-4-6-12(7-5-11)15-14(17)9-13-3-2-8-18-13/h2-8H,9H2,1H3,(H,15,17)	C14H13NO2S		chebi:76224		lincs	LSM-33168;	;formula	C14H13NO2S
chebi:118814				N-[(2R,3S,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide		C18H30N2O4	InChI=1S/C18H30N2O4/c1-2-17(22)20-15-9-8-14(24-16(15)12-21)10-18(23)19-11-13-6-4-3-5-7-13/h8-9,13-16,21H,2-7,10-12H2,1H3,(H,19,23)(H,20,22)/t14-,15+,16+/m1/s1	ZOKIFIDHVZYURK-PMPSAXMXSA-N	338.442	CCC(=O)N[C@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NCC2CCCCC2				lincs	LSM-30263;	;formula	C18H30N2O4
chebi:95998				(2R)-2-[(4S,5S)-8-(1-cyclopentenyl)-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C26H35N3O4S/c1-19-15-29(20(2)18-30)34(31,32)26-12-11-22(21-8-4-5-9-21)14-24(26)33-25(19)17-28(3)16-23-10-6-7-13-27-23/h6-8,10-14,19-20,25,30H,4-5,9,15-18H2,1-3H3/t19-,20+,25+/m0/s1	C26H35N3O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO	UEIRNIQKIBOUIF-WZOHSFFVSA-N	485.641				lincs	LSM-7377;	;formula	C26H35N3O4S
chebi:95134				LSM-6402		InChI=1S/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13-,14-,15?,17-/m0/s1	GNYCTMYOHGBSBI-SUDYOERFSA-N	436.503	C[C@H]1C(=O)N[C@H](C(=O)N2CCCC2C(=O)N[C@H](C(=O)N1)C)CCCCCC(=O)[C@@H]3CO3	C21H32N4O6		chebi:23449		lincs	LSM-6402;	;formula	C21H32N4O6
chebi:114582				2-[(5-bromo-2-thiophenyl)sulfonylamino]-N-cyclopentyl-2-phenylacetamide		InChI=1S/C17H19BrN2O3S2/c18-14-10-11-15(24-14)25(22,23)20-16(12-6-2-1-3-7-12)17(21)19-13-8-4-5-9-13/h1-3,6-7,10-11,13,16,20H,4-5,8-9H2,(H,19,21)	VRHJVDKHOWVPCI-UHFFFAOYSA-N	C17H19BrN2O3S2	C1CCC(C1)NC(=O)C(C2=CC=CC=C2)NS(=O)(=O)C3=CC=C(S3)Br	443.381		chebi:22475		lincs	LSM-26044;	;formula	C17H19BrN2O3S2
chebi:121610				3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-6-(1-piperidinylsulfonyl)-1,3-benzoxazol-2-one		XTYGCXBGTXKREP-UHFFFAOYSA-N	C1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)N(C(=O)O3)CC(=O)N4CCC5=CC=CC=C54	C22H23N3O5S	441.502	InChI=1S/C22H23N3O5S/c26-21(24-13-10-16-6-2-3-7-18(16)24)15-25-19-9-8-17(14-20(19)30-22(25)27)31(28,29)23-11-4-1-5-12-23/h2-3,6-9,14H,1,4-5,10-13,15H2				lincs	LSM-33053;	;formula	C22H23N3O5S
chebi:33157				hexaphenylene		C36H24	OANQELUUJGCUOQ-GJGIIVRWSA-N	456.57576	InChI=1S/C36H24/c1-2-14-26-25(13-1)27-15-3-4-17-29(27)31-19-7-8-21-33(31)35-23-11-12-24-36(35)34-22-10-9-20-32(34)30-18-6-5-16-28(26)30/h1-24H/b27-25-,28-26-,31-29-,32-30-,35-33-,36-34-	c1ccc-2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc1-c1ccccc-21				beilstein	2063796;	;formula	C36H24
chebi:96476				N-[[(2R,3S)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@H]1CN(C)C(=O)CC3=CC=NC=C3)[C@@H](C)CO	480.557	InChI=1S/C26H32N4O5/c1-17-14-30(18(2)16-31)26(34)22-11-21(6-5-19(3)32)13-28-25(22)35-23(17)15-29(4)24(33)12-20-7-9-27-10-8-20/h7-11,13,17-19,23,31-32H,12,14-16H2,1-4H3/t17-,18-,19-,23-/m0/s1	C26H32N4O5	XXZIILLLBOPLBY-KGYLXKDPSA-N		chebi:35618		lincs	LSM-7855;	;formula	C26H32N4O5
chebi:92241				LSM-2293		265.282	CEHLLIWABBUNLQ-UHFFFAOYSA-N	C17H12FNO	InChI=1S/C17H12FNO/c18-15-6-2-1-4-13(15)8-7-12-9-10-16(20)17-14(12)5-3-11-19-17/h1-11,20H	C1=CC=C(C(=C1)C=CC2=C3C=CC=NC3=C(C=C2)O)F				lincs	LSM-2293;	;formula	C17H12FNO
chebi:58105				N(6)-[(indol-3-yl)acetyl]-L-lysine zwitterion		N(6)-[(indole-3-yl)acetyl]-L-lysine	303.35620	(2S)-2-azaniumyl-6-[(1H-indol-3-ylacetyl)amino]hexanoate	[NH3+][C@@H](CCCCNC(=O)Cc1c[nH]c2ccccc12)C([O-])=O	FKIGOUKDKBOZID-ZDUSSCGKSA-N	(2S)-2-ammonio-6-[(1H-indol-3-ylacetyl)amino]hexanoate	InChI=1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/t13-/m0/s1	C16H21N3O3		chebi:17328		formula	C16H21N3O3
chebi:76027				geddate		UTGPYHWDXYRYGT-UHFFFAOYSA-M	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O	tetratriacontanoate(1-)	507.89460	C34H67O2	geddate(1-)	tetratriacontanoate	gheddate	InChI=1S/C34H68O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h2-33H2,1H3,(H,35,36)/p-1		chebi:58954	chebi:58950		metacyc	CPD-8461;	;formula	C34H67O2
chebi:20607				5-methylcytidine		Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N	InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1	257.24332	C10H15N3O5	ZAYHVCMSTBRABG-JXOAFFINSA-N		chebi:25294		cas	2140-61-6;	;beilstein	89657;	;formula	C10H15N3O5
chebi:40745				2-\{3-[(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]propyl\}guanidine		253.30106	CYCLO-(L-ARGININE-L-PROLINE) INHIBITOR	C11H19N5O2	ZRJHYOXNWCMGMW-YUMQZZPRSA-N	InChI=1S/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)/t7-,8-/m0/s1	[H]N([H])C(=NC([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C1=O)C([H])([H])C([H])([H])C2([H])[H])N([H])[H]	2-{3-[(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]propyl}guanidine				pdbechem	ALJ;	;formula	C11H19N5O2
chebi:73906				18-acetoxy-1alpha-hydroxyvitamin D3		(1S,3R,5Z,7E)-1,3-dihydroxy-9,10-secocholesta-5,7,10-trien-18-yl acetate	18-acetoxy-1alpha-hydroxycholecalciferol	C29H46O4	458.67310	InChI=1S/C29H46O4/c1-19(2)8-6-9-20(3)26-13-14-27-23(10-7-15-29(26,27)18-33-22(5)30)11-12-24-16-25(31)17-28(32)21(24)4/h11-12,19-20,25-28,31-32H,4,6-10,13-18H2,1-3,5H3/b23-11+,24-12-/t20-,25-,26-,27+,28+,29+/m1/s1	(5Z,7E)-(1S,3R)-18-acetoxy-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])\\C(CCC[C@]12COC(C)=O)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C	PXVFRWYXTUOPCC-JORAJEIRSA-N				reaxys	5835222;	;formula	C29H46O4;	;lipid_maps_instance	LMST03020409
chebi:37675				aldehydo-D-mannose		InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1	180.15588	[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	C6H12O6	(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal	GZCGUPFRVQAUEE-KVTDHHQDSA-N	aldehydo-D-manno-hexose	aldehydo-D-mannose		chebi:37682	chebi:16024		beilstein	1564373;	;gmelin	328813;	;reaxys	1564373;	;formula	C6H12O6
chebi:99681				N-[(2S,4aR,12aS)-5-methyl-2-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		CN1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5CCOCC5)C(=O)N3C	HKYXYLDUIXPRSO-BGWNEDDSSA-N	C27H38N4O6	514.615	InChI=1S/C27H38N4O6/c1-29-9-11-31(12-10-29)25(32)16-20-4-5-22-24(37-20)17-36-23-6-3-19(15-21(23)27(34)30(22)2)28-26(33)18-7-13-35-14-8-18/h3,6,15,18,20,22,24H,4-5,7-14,16-17H2,1-2H3,(H,28,33)/t20-,22+,24+/m0/s1				lincs	LSM-11060;	;formula	C27H38N4O6
chebi:72731				aldehydo-D-kanosamine(1+)		3-ammonio-3-deoxy-D-glucose	[H]C(=O)[C@H](O)[C@@H]([NH3+])[C@H](O)[C@H](O)CO	kanosamine(1+)	FOEXHEVNPRRHDY-SLPGGIOYSA-O	D-kanosamine(1+)	180.17910	C6H14NO5	InChI=1S/C6H13NO5/c7-5(3(10)1-8)6(12)4(11)2-9/h1,3-6,9-12H,2,7H2/p+1/t3-,4+,5+,6+/m0/s1		chebi:65296		formula	C6H14NO5
chebi:119345				LSM-30794		InChI=1S/C30H36N2O5S/c1-21-10-9-12-25(16-21)38(35,36)31(4)18-29-22(2)17-32(23(3)19-33)30(34)28-15-8-7-14-27(28)26-13-6-5-11-24(26)20-37-29/h5-16,22-23,29,33H,17-20H2,1-4H3/t22-,23-,29+/m1/s1	536.684	KPHBSGLTBSWVOZ-SGQNLQFHSA-N	C30H36N2O5S	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C)[C@H](C)CO		chebi:35358		lincs	LSM-30794;	;formula	C30H36N2O5S
chebi:61998				glucosyl-heptosyl-4-phosphonatoheptosyl-(KDO)2-lipid A(8-)		[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]4[C@@H](C[C@](O[C@@]4([C@@H](CO)O)[H])(OC[C@@H]5[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O5)C([O-])=O)O[C@]7(C([O-])=O)C[C@@H](O)[C@H]([C@](O7)([C@H](O)CO)[H])O)O	GBPUUSBSBGYHGL-LWVOWAJNSA-F	glucosyl-heptosyl-4-phosphonatoheptosyl-(KDO)2-lipid A octaanion	2857.114	glucosyl-heptosyl-4-phosphoheptosyl-(Kdo)2-lipid A	glucosyl-heptosyl2-KDO2-lipid A-phosphate(8-)	alpha-D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-4-O-H2PO3-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A octaanion	InChI=1S/C130H237N2O59P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)175-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)180-118-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)174-97(147)67-61-55-49-43-36-30-24-18-12-6)122(172-80-93-105(153)117(179-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(177-93)191-194(169,170)171)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)178-94(116(118)189-192(163,164)165)81-173-129(127(159)160)74-91(186-130(128(161)162)73-86(140)103(151)112(187-130)88(142)76-134)115(114(188-129)90(144)78-136)183-126-110(158)120(121(190-193(166,167)168)113(182-126)89(143)77-135)185-125-109(157)119(108(156)111(181-125)87(141)75-133)184-124-107(155)106(154)104(152)92(79-137)176-124/h82-94,101-126,133-144,151-158H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,159,160)(H,161,162)(H2,163,164,165)(H2,166,167,168)(H2,169,170,171)/p-8/t82-,83-,84-,85-,86-,87+,88-,89+,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109+,110+,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,124-,125-,126-,129-,130-/m1/s1	alpha-D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-4-O-H2PO3-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A(8-)	C130H229N2O59P3		chebi:60086		metacyc	CPD0-933;	;formula	C130H229N2O59P3
chebi:108634				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		InChI=1S/C25H38N4O5/c1-15(2)26-25(33)28(5)13-22-16(3)12-29(17(4)14-30)23(31)11-19-10-20(8-9-21(19)34-22)27-24(32)18-6-7-18/h8-10,15-18,22,30H,6-7,11-14H2,1-5H3,(H,26,33)(H,27,32)/t16-,17-,22+/m1/s1	474.594	DCTUMTORVFHGKV-YVHKJVDXSA-N	C25H38N4O5	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO				lincs	LSM-20033;	;formula	C25H38N4O5
chebi:102218				dimethyloxalylglycine		N-(2-methoxy-2-oxoacetyl)glycine methyl ester	methyl N-[methoxy(oxo)acetyl]glycinate	InChI=1S/C6H9NO5/c1-11-4(8)3-7-5(9)6(10)12-2/h3H2,1-2H3,(H,7,9)	methyl N-(2-methoxy-2-oxoacetyl)glycinate	N-oxalylglycine dimethyl ester	C(CNC(=O)C(OC)=O)(=O)OC	C6H9NO5	BNJOZDZCRHCODO-UHFFFAOYSA-N	175.140	DMOG		chebi:37622	chebi:25248		pmid	26901836	26935134	26485211	26679609	26936783	26743761	27005959	27013493	26987747	27019216	26255815	26519029	26731748	26970014	26688861;	;formula	C6H9NO5;	;reaxys	2096268
chebi:61008				nitrogen-containing fatty acid anion		nitrogen-containing FA anion	N-containing FA anion	N-containing FA anions	N-containing fatty acid anions	nitrogen-containing fatty acid anions	nitrogen-containing fatty acid anion	nitrogen-containing FA anions		chebi:28868		
chebi:71953				BGT226		NVP-BGT226	YUXMAKUNSXIEKN-BTJKTKAUSA-N	C32H29F3N6O6	BGT226 maleate salt	8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one (2Z)-but-2-enedioate	4-{4-[8-(6-methoxypyridin-3-yl)-3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl}piperazin-1-ium (2Z)-3-carboxyacrylate	650.60450	InChI=1S/C28H25F3N6O2.C4H4O4/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36;5-3(6)1-2-4(7)8/h3-8,13-16,32H,9-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-	OC(=O)\\C=C/C(O)=O.COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(-c4ccc(N5CCNCC5)c(c4)C(F)(F)F)c3c2c1				pmid	22357447	21976531	22170433	22452803	21959532	21362200	23300274;	;formula	C32H29F3N6O6
chebi:80446				10-OPDA		C18H28O3	CC\\C=C/C[C@H]1C=CC(=O)[C@H]1CCCCCCCC(O)=O	292.41310	InChI=1S/C18H28O3/c1-2-3-7-10-15-13-14-17(19)16(15)11-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1	IYEHRWJNUWAXAD-JMTMCXQRSA-N	(11Z,15Z)-10-Oxo-11,15-phytodienoic acid	10-Oxo-11,15-phytodienoic acid		chebi:26347		kegg	C16325;	;formula	C18H28O3
chebi:133575				N-acyl-gamma-aminobutyrate		C(C([O-])=O)CCNC(*)=O	C5H7NO3R	129.114				formula	C5H7NO3R
chebi:130697				[(3aR,4R,9bR)-8-bromo-1-(3-fluorophenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		AEUWGDSTZGKNSC-AYOQOUSVSA-N	455.342	C19H20BrFN2O3S	CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)Br)S(=O)(=O)C4=CC=CC(=C4)F)CO	InChI=1S/C19H20BrFN2O3S/c1-22-17-6-5-12(20)9-16(17)19-15(18(22)11-24)7-8-23(19)27(25,26)14-4-2-3-13(21)10-14/h2-6,9-10,15,18-19,24H,7-8,11H2,1H3/t15-,18+,19-/m1/s1				lincs	LSM-42246;	;formula	C19H20BrFN2O3S
chebi:130699				3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(2-thiazolylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		448.582	C25H28N4O2S	InChI=1S/C25H28N4O2S/c1-28(2)25(31)18-5-3-4-16(12-18)17-6-7-21-20(13-17)24-19(22(15-30)27-21)8-10-29(24)14-23-26-9-11-32-23/h3-7,9,11-13,19,22,24,27,30H,8,10,14-15H2,1-2H3/t19-,22-,24-/m1/s1	CN(C)C(=O)C1=CC=CC(=C1)C2=CC3=C(C=C2)N[C@@H]([C@@H]4[C@H]3N(CC4)CC5=NC=CS5)CO	KJPRLQVAZHXAED-ZFJSRUIDSA-N				lincs	LSM-42248;	;formula	C25H28N4O2S
chebi:89941				PC(P-18:1(11Z)/16:1(9Z))		PC(34:2)	Phosphatidylcholine(34:2)	742.062	Phosphatidylcholine(18:1w7/16:1w7)	PC(18:1n7/16:1n7)	Phosphatidylcholine(18:1/16:1)	Lecithin	MKSPXEKLAWXUQB-YZISGTAMSA-N	1-(1-Enyl-vaccenoyl)-2-palmitoleoyl-sn-glycero-3-phosphocholine	GPCho(18:1n7/16:1n7)	PC(18:1/16:1)	Phosphatidylcholine(18:1n7/16:1n7)	GPCho(18:1w7/16:1w7)	GPCho(18:1/16:1)	(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	C42H80NO7P	C([C@](CO/C=C\\CCCCCCCC/C=C\\CCCCCC)([H])OC(CCCCCCC/C=C\\CCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C42H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h16-19,34,37,41H,6-15,20-33,35-36,38-40H2,1-5H3/b18-16-,19-17-,37-34-/t41-/m1/s1	GPCho(34:2)	PC(18:1w7/16:1w7)	PC aa C34:2		chebi:36313		hmdb	HMDB11273;	;pmid	24023812;	;formula	C42H80NO7P
chebi:124345				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-thiophenesulfonamide		AATIEZKZMFDISZ-ATLLOTDBSA-N	612.591	InChI=1S/C27H31Cl2N3O5S2/c1-17-13-32(18(2)16-33)27(34)21-12-20(30-39(35,36)26-5-4-10-38-26)7-9-24(21)37-25(17)15-31(3)14-19-6-8-22(28)23(29)11-19/h4-12,17-18,25,30,33H,13-16H2,1-3H3/t17-,18+,25-/m0/s1	C27H31Cl2N3O5S2	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CS3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO		chebi:35358		lincs	LSM-35787;	;formula	C27H31Cl2N3O5S2
chebi:66556				debromolaurinterol		XQATUTRQDIODTL-UGFHNGPFSA-N	216.31870	InChI=1S/C15H20O/c1-10-4-5-12(13(16)8-10)14(2)7-6-11-9-15(11,14)3/h4-5,8,11,16H,6-7,9H2,1-3H3/t11-,14+,15+/m1/s1	2-[(1S,2R,5R)-1,2-dimethylbicyclo[3.1.0]hex-2-yl]-5-methylphenol	C15H20O	[H][C@]12CC[C@@](C)(c3ccc(C)cc3O)[C@@]1(C)C2				reaxys	2050843;	;formula	C15H20O;	;pmid	11302194	1137385
chebi:117636				4-fluoro-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		565.699	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC	C28H40FN3O6S	OPIQAKQROYPQNZ-MYCJUQKNSA-N	InChI=1S/C28H40FN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20+,21+,27-/m1/s1		chebi:24995		lincs	LSM-29085;	;formula	C28H40FN3O6S
chebi:68360				trichagmalin B		(1R,6R,6aR,8R,9S,9aS,11aR,12S)-6,6a-bis(acetyloxy)-1-(furan-3-yl)-4-hydroxy-9-(2-methoxy-2-oxoethyl)-8,9a,11a-trimethyl-3-oxo-1,3,5,6,6a,7,8,9,9a,10,11,11a-dodecahydro-6,8-methanoindeno[5,4-f]isochromen-12-yl 2-methylprop-2-enoate	InChI=1S/C35H40O12/c1-17(2)28(40)45-30-32(6)16-35(47-19(4)37)33(7,23(32)13-24(38)42-8)22-9-11-31(5)25(21(22)14-34(30,35)46-18(3)36)26(39)29(41)44-27(31)20-10-12-43-15-20/h10,12,15,23,27,30,39H,1,9,11,13-14,16H2,2-8H3/t23-,27-,30-,31+,32+,33+,34+,35+/m0/s1	652.68490	ASKZUTZDOLJLAQ-GRXFOAMVSA-N	C35H40O12	COC(=O)C[C@H]1[C@@]2(C)C[C@]3(OC(C)=O)[C@](CC4=C(CC[C@@]5(C)[C@@H](OC(=O)C(O)=C45)c4ccoc4)[C@]13C)(OC(C)=O)[C@H]2OC(=O)C(C)=C		chebi:51702	chebi:25248	chebi:18946	chebi:47622		reaxys	21299038;	;formula	C35H40O12;	;pmid	21268637
chebi:94948				1-[(2S,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-fluorophenyl)urea		619.106	C29H32ClFN4O6S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO	OZYYCECXSZQYIA-LZJCXSABSA-N	InChI=1S/C29H32ClFN4O6S/c1-18-15-35(19(2)17-36)28(37)24-5-4-6-25(33-29(38)32-22-11-9-21(31)10-12-22)27(24)41-26(18)16-34(3)42(39,40)23-13-7-20(30)8-14-23/h4-14,18-19,26,36H,15-17H2,1-3H3,(H2,32,33,38)/t18-,19-,26+/m0/s1		chebi:35358		lincs	LSM-6167;	;formula	C29H32ClFN4O6S
chebi:96072				N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO	InChI=1S/C26H34N2O8S2/c1-19-16-28(20(2)18-29)38(32,33)26-13-8-21(7-6-14-34-4)15-24(26)36-25(19)17-27(3)37(30,31)23-11-9-22(35-5)10-12-23/h8-13,15,19-20,25,29H,14,16-18H2,1-5H3/t19-,20+,25-/m1/s1	NHORSMPXTAJMFN-OHUGHZGNSA-N	C26H34N2O8S2	566.690		chebi:35358		lincs	LSM-7451;	;formula	C26H34N2O8S2
chebi:81018				(25R)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA		C48H80N7O19P3S	InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40?,44-,47+,48-/m1/s1	C[C@H](CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	SBYLHTNKEWSLBA-DBKRGOFUSA-N	1184.17100				kegg	C17345;	;formula	C48H80N7O19P3S
chebi:95039				2-[3,5-dihydroxy-2-(1-oxooctyl)phenyl]acetic acid ethyl ester		C18H26O5	UVVWQQKSNZLUQA-UHFFFAOYSA-N	InChI=1S/C18H26O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h10,12,19,21H,3-9,11H2,1-2H3	CCCCCCCC(=O)C1=C(C=C(C=C1CC(=O)OCC)O)O	322.397		chebi:76224		lincs	LSM-6280;	;formula	C18H26O5
chebi:86515				ceramide phosphoethanolamine (33:1)		NCCOP(O)(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	646.5050	C35H71N2O6P	PE-Cer(33:1)		chebi:73204		pmid	25502724;	;formula	C35H71N2O6P
chebi:31670				hexoprenaline sulfate		C22H32N2O6.H2O4S	Hexoprenaline sulfate				cas	32266-10-7;	;kegg	D02396;	;formula	C22H32N2O6.H2O4S
chebi:35692		chebi:36172	chebi:23692	chebi:4501		dicarboxylic acid		dicarboxylic acids	Dicarboxylic acid		chebi:33575		kegg	C02028;	;formula	
chebi:82134				IPSP		CCS(=O)CSP(=S)(OC(C)C)OC(C)C	304.43000	KOTOUBGHZHWCCJ-UHFFFAOYSA-N	InChI=1S/C9H21O3PS3/c1-6-16(10)7-15-13(14,11-8(2)3)12-9(4)5/h8-9H,6-7H2,1-5H3	C9H21O3PS3				cas	5827-05-4;	;kegg	C19000;	;formula	C9H21O3PS3
chebi:68959				Saccharumoside A		(7R,8S)-4-O-(6-vanilloyl)-beta-D-glucopyranosyldihydrodehydroconiferyl alcohol	C34H40O14	VGTBWTHKJXOATF-DIGBNQJTSA-N	672.67300	InChI=1S/C34H40O14/c1-42-24-14-19(6-8-22(24)37)33(41)45-16-27-28(38)29(39)30(40)34(47-27)46-23-9-7-18(13-25(23)43-2)31-21(15-36)20-11-17(5-4-10-35)12-26(44-3)32(20)48-31/h6-9,11-14,21,27-31,34-40H,4-5,10,15-16H2,1-3H3/t21-,27-,28-,29+,30-,31+,34-/m1/s1	COc1cc(ccc1O)C(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O				pmid	22032697;	;formula	C34H40O14
chebi:78821				ascr#3		(-)-8R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-nonenoic acid	302.36330	daumone-3	ascaroside C9	C[C@H](CCCC\\C=C\\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	MWGRRKDIJLJLMO-OSYKULTDSA-N	(2E,8R)-8-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]non-2-enoic acid	InChI=1S/C15H26O6/c1-10(7-5-3-4-6-8-14(18)19)20-15-13(17)9-12(16)11(2)21-15/h6,8,10-13,15-17H,3-5,7,9H2,1-2H3,(H,18,19)/b8-6+/t10-,11+,12-,13-,15-/m1/s1	C15H26O6		chebi:79020		cas	946524-26-1;	;smid	ascr%233;	;pmid	23161728	22239548	21849976	19349961	19346493	22253572	18791072	22701701	22665789	20151418	19649780	21959166	19813005	18376812	17558398	18650807	19545143	23213209	20422068	19174521	20929849	23347231	22920251	21423575	20135027	22503501	20713521	19665885	19496754	22662967	19797623	23689506;	;formula	C15H26O6;	;reaxys	22233393
chebi:47397				1,7,8,9,10,10-hexachloro-4-methyl-4-azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione		InChI=1S/C10H5Cl6NO2/c1-17-6(18)2-3(7(17)19)9(14)5(12)4(11)8(2,13)10(9,15)16/h2-3H,1H3/t2-,3+,8+,9-	DKILHSLDAKXHHE-ASQNABRVSA-N	[H][C@]12C(=O)N(C)C(=O)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl	(3aR,4S,7R,7aS)-4,5,6,7,8,8-hexachloro-2-methyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione	C10H5Cl6NO2	383.87000				pdb	1C1E;	;pmid	10600746;	;formula	C10H5Cl6NO2
chebi:3246				Butyro-betaine		Butyro-betaine	144.235	CCCC(=O)C[N+](C)(C)C	C8H18NO	NFIMAPQYTHEQEY-UHFFFAOYSA-N	InChI=1S/C8H18NO/c1-5-6-8(10)7-9(2,3)4/h5-7H2,1-4H3/q+1		chebi:17087		kegg	C11459;	;formula	C8H18NO
chebi:129816				LSM-41367		C28H25F2N3O3	489.514	InChI=1S/C28H25F2N3O3/c29-21-12-13-22(30)23(14-21)31-28(36)32-15-24-27(25(17-34)33(24)26(35)16-32)20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h1-14,24-25,27,34H,15-17H2,(H,31,36)/t24-,25+,27-/m1/s1	C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)NC3=C(C=CC(=C3)F)F)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	URSPAAAIEYOBBQ-CMTIAEDTSA-N				lincs	LSM-41367;	;formula	C28H25F2N3O3
chebi:47308				2-[6-chloro-3-\{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino\}-2-oxopyrazin-1(2H)-yl]-N-(2-fluorobenzyl)acetamide		2-[6-chloro-3-{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino}-2-oxopyrazin-1(2H)-yl]-N-(2-fluorobenzyl)acetamide	467.82879	2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE	C20H17ClF3N5O3				pdbechem	CDD;	;formula	C20H17ClF3N5O3
chebi:86149				ammonium nickel sulfate hexahydrate		394.98700	ammonium nickel(II) sulfate hexahydrate	Ammonium nickel(2+) sulfate hexahydrate	H20N2NiO14S2	ammonium nickel(2+) sulfate--water (2/1/2/6)	InChI=1S/2H3N.Ni.2H2O4S.6H2O/c;;;2*1-5(2,3)4;;;;;;/h2*1H3;;2*(H2,1,2,3,4);6*1H2/q;;+2;;;;;;;;/p-2	[NH4+].[NH4+].O.O.O.O.O.O.[Ni++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O	ZZPAXHDZFDUTLY-UHFFFAOYSA-L	Nickel ammonium sulfate hexahydrate	(NH4)2Ni(SO4)2.6H2O	Nickel diammonium disulfate hexahydrate	Diammonium nickel disulfate hexahydrate				cas	7785-20-8;	;reaxys	16338303;	;formula	H20N2NiO14S2
chebi:120008				4-(2-methyl-5-phenyl-1-pyrrolyl)benzoic acid		InChI=1S/C18H15NO2/c1-13-7-12-17(14-5-3-2-4-6-14)19(13)16-10-8-15(9-11-16)18(20)21/h2-12H,1H3,(H,20,21)	277.318	CC1=CC=C(N1C2=CC=C(C=C2)C(=O)O)C3=CC=CC=C3	HBCZMEBBIJRTOC-UHFFFAOYSA-N	C18H15NO2				lincs	LSM-31451;	;formula	C18H15NO2
chebi:34202				2,2',4,4',5,5'-hexachlorobiphenyl		2,2',4,4',5,5'-hexachloro-1,1'-biphenyl	1,1'-Biphenyl, 2,2',4,4',5,5'-hexachloro-	MVWHGTYKUMDIHL-UHFFFAOYSA-N	2,2',4,4',5,5'-Hexachlorobiphenyl	PCB 153	Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl	C12H4Cl6	InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H	2,4,5,2',4',5'-Hexachlorobiphenyl	360.87636		chebi:36722		cas	35065-27-1;	;beilstein	1990497;	;kegg	C14201;	;formula	C12H4Cl6
chebi:107958				1-[2-[3-(N-ethylanilino)propylamino]-3,4-dioxo-1-cyclobutenyl]-4-piperidinecarboxylic acid ethyl ester		C23H31N3O4	CCN(CCCNC1=C(C(=O)C1=O)N2CCC(CC2)C(=O)OCC)C3=CC=CC=C3	HNRIKSOYAMYABL-UHFFFAOYSA-N	InChI=1S/C23H31N3O4/c1-3-25(18-9-6-5-7-10-18)14-8-13-24-19-20(22(28)21(19)27)26-15-11-17(12-16-26)23(29)30-4-2/h5-7,9-10,17,24H,3-4,8,11-16H2,1-2H3	413.511		chebi:33575		lincs	LSM-19335;	;formula	C23H31N3O4
chebi:111784				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		WXJCYEGRNWVSCE-RWYJCYHVSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	InChI=1S/C29H37N3O6/c1-18-13-32(19(2)16-33)28(34)12-22-11-23(30-29(35)21-5-6-21)7-9-24(22)38-27(18)15-31(3)14-20-4-8-25-26(10-20)37-17-36-25/h4,7-11,18-19,21,27,33H,5-6,12-17H2,1-3H3,(H,30,35)/t18-,19-,27+/m0/s1	523.622	C29H37N3O6				lincs	LSM-23197;	;formula	C29H37N3O6
chebi:122681				1-(3-methoxyphenyl)-3-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		484.589	C26H36N4O5	InChI=1S/C26H36N4O5/c1-17-14-29(3)18(2)16-35-23-11-10-20(13-22(23)25(31)30(4)15-24(17)34-6)28-26(32)27-19-8-7-9-21(12-19)33-5/h7-13,17-18,24H,14-16H2,1-6H3,(H2,27,28,32)/t17-,18-,24+/m1/s1	XDWPDFGHDYXRAH-GGUMNFRJSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-34124;	;formula	C26H36N4O5
chebi:27399		chebi:4374	chebi:23597		deisopropylatrazine		6-chloro-N-ethyl-1,3,5-triazine-2,4-diamine	173.60342	2-amino-4-chloro-6-ethylamino-s-triazine	amino-2-chloro-6-ethylamino-s-triazine	C5H8ClN5	IVENSCMCQBJAKW-UHFFFAOYSA-N	Deisopropylatrazine	InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)	CCNc1nc(N)nc(Cl)n1	2-chloro-4-amino-6-ethylamino-s-triazine	6-deisopropylatrazine	2-amino-4-chloro-6-(ethylamino)-s-triazine				cas	1007-28-9;	;kegg	C06556;	;formula	C5H8ClN5;	;um-bbd_compid	c0166;	;beilstein	8150;	;metacyc	CPD-805;	;reaxys	8150;	;pmid	14759146	9920461
chebi:5324				gentisin		1,7-dihydroxy-3-methoxy-9H-xanthen-9-one	1,7-Dihydroxy-3-methoxyxanthone	COc1cc(O)c2c(c1)oc1ccc(O)cc1c2=O	XOXYHGOIRWABTC-UHFFFAOYSA-N	C14H10O5	InChI=1S/C14H10O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,15-16H,1H3	258.22620		chebi:35618	chebi:51149		kegg	C10066;	;hmdb	HMDB31760;	;formula	C14H10O5;	;cas	437-50-3;	;pmid	6338357	23453831	18064621;	;knapsack	C00002954;	;reaxys	384788
chebi:116838				2-[5-(2-fluorophenyl)-2-tetrazolyl]-N-[2-oxo-2-[(phenylmethyl)amino]ethyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide		C1CCC2=C(C1)C=CC=C2N(CC(=O)NCC3=CC=CC=C3)C(=O)CN4N=C(N=N4)C5=CC=CC=C5F	C28H27FN6O2	XRDAYMKOYLVYFR-UHFFFAOYSA-N	InChI=1S/C28H27FN6O2/c29-24-15-7-6-14-23(24)28-31-33-35(32-28)19-27(37)34(18-26(36)30-17-20-9-2-1-3-10-20)25-16-8-12-21-11-4-5-13-22(21)25/h1-3,6-10,12,14-16H,4-5,11,13,17-19H2,(H,30,36)	498.552				lincs	LSM-28289;	;formula	C28H27FN6O2
chebi:38799				phthalamide		o-carbamoylbenzamide	phthalic diamide	phthaldiamide	o-phthalamide	NAYYNDKKHOIIOD-UHFFFAOYSA-N	C8H8N2O2	benzene-1,2-dicarboxamide	NC(=O)c1ccccc1C(N)=O	1,2-benzenedicarboxamide	InChI=1S/C8H8N2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)	phthalamide	o-phthalic acid diamide	164.16140	phthalic acid diamide		chebi:38800		cas	88-96-0;	;beilstein	1868220;	;gmelin	1998563;	;formula	C8H8N2O2
chebi:113576				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-(2-thiazolyl)benzamide		590.778	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@@H]1CN(C)CC5CCCCC5)[C@H](C)CO	InChI=1S/C33H42N4O4S/c1-22-18-37(23(2)21-38)33(40)27-10-7-11-28(30(27)41-29(22)20-36(3)19-24-8-5-4-6-9-24)35-31(39)25-12-14-26(15-13-25)32-34-16-17-42-32/h7,10-17,22-24,29,38H,4-6,8-9,18-21H2,1-3H3,(H,35,39)/t22-,23+,29+/m0/s1	ZVHZCYJHGRNXGN-QFWOEDSFSA-N	C33H42N4O4S		chebi:22702		lincs	LSM-25008;	;formula	C33H42N4O4S
chebi:101472				(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-14-[(4-methylphenyl)sulfonylamino]-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C28H40N4O6S	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	AEHXNEHGWHBDEN-YZIHRLCOSA-N	InChI=1S/C28H40N4O6S/c1-18(2)29-28(34)32-15-20(4)26(37-7)16-31(6)27(33)24-14-22(10-13-25(24)38-17-21(32)5)30-39(35,36)23-11-8-19(3)9-12-23/h8-14,18,20-21,26,30H,15-17H2,1-7H3,(H,29,34)/t20-,21+,26-/m1/s1	560.708		chebi:24995		lincs	LSM-12835;	;formula	C28H40N4O6S
chebi:75196				phosphatidylglycerol 32:1(1-)		PG(32:1)	OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C38H72O10P	phosphatidylglycerol(32:1)	PG 32:1		chebi:64716		formula	C38H72O10P
chebi:19662				2-hydroxytetrahydrofuran		C4H8O2	88.10512	oxolan-2-ol	InChI=1S/C4H8O2/c5-4-2-1-3-6-4/h4-5H,1-3H2	OC1CCCO1	Tetrahydro-2-furanol	JNODDICFTDYODH-UHFFFAOYSA-N	tetrahydrofuran-2-ol				beilstein	102535;	;cas	5371-52-8;	;formula	C4H8O2;	;um-bbd_compid	c0024
chebi:70522				Meliasenin N		484.66740	(24S)-hydroperoxyeupha-7,25-dien-3-oxo-16beta,21beta-olide	C30H44O5	[H][C@]12C[C@]3(C)C4=CC[C@@]5([H])C(C)(C)C(=O)CC[C@]5(C)[C@@]4([H])CC[C@@]3(C)[C@]1([H])[C@@]([H])(CC[C@H](OO)C(C)=C)C(=O)O2	InChI=1S/C30H44O5/c1-17(2)21(35-33)10-8-18-25-22(34-26(18)32)16-30(7)20-9-11-23-27(3,4)24(31)13-14-28(23,5)19(20)12-15-29(25,30)6/h9,18-19,21-23,25,33H,1,8,10-16H2,2-7H3/t18-,19+,21+,22+,23+,25-,28-,29+,30-/m1/s1	HASDXLPYERWHOW-WOALYQRUSA-N				pmid	20961091;	;formula	C30H44O5
chebi:33414				tetraatomic sulfur		S4				formula	S4
chebi:94855				1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		FXIXTIXYCSOXIT-LWPQGVMLSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)OC)[C@H](C)CO	C34H38N4O7S	646.756	InChI=1S/C34H38N4O7S/c1-22-19-38(23(2)21-39)33(40)28-12-8-14-30(36-34(41)35-29-13-7-10-24-9-5-6-11-27(24)29)32(28)45-31(22)20-37(3)46(42,43)26-17-15-25(44-4)16-18-26/h5-18,22-23,31,39H,19-21H2,1-4H3,(H2,35,36,41)/t22-,23+,31-/m0/s1				lincs	LSM-6074;	;formula	C34H38N4O7S
chebi:110347				2-[(1R,3R,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C20H21NO7S	419.450	InChI=1S/C20H21NO7S/c22-11-18-20-16(9-13(27-18)10-19(23)24)15-8-12(6-7-17(15)28-20)21-29(25,26)14-4-2-1-3-5-14/h1-8,13,16,18,20-22H,9-11H2,(H,23,24)/t13-,16-,18-,20+/m1/s1	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=CC=C4)CO)CC(=O)O	YMVYEFVBAYOYFR-WGYMDGOUSA-N		chebi:35358		lincs	LSM-21796;	;formula	C20H21NO7S
chebi:3577				Chaparrin		C[C@H]1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O)C=C(C)[C@@H]2C[C@H]3OC(=O)C[C@@H]14	SYRCAVSNPCUQCQ-ZKNGBWAJSA-N	Chaparrin	380.433	InChI=1S/C20H28O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-13,15-17,21,23-25H,5-7H2,1-3H3/t9-,10+,11+,12+,13-,15-,16-,17-,18-,19-,20+/m1/s1	C20H28O7				cas	4616-50-6;	;kegg	C08756;	;knapsack	C00003706;	;formula	C20H28O7
chebi:109192				N-(4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)benzenesulfonamide		C20H17N3O3S	379.434	ZTQWHZCHQRNPHY-UHFFFAOYSA-N	C1=CC=C(C=C1)C2NC3=CC=CC=C3C(=O)N2NS(=O)(=O)C4=CC=CC=C4	InChI=1S/C20H17N3O3S/c24-20-17-13-7-8-14-18(17)21-19(15-9-3-1-4-10-15)23(20)22-27(25,26)16-11-5-2-6-12-16/h1-14,19,21-22H				lincs	LSM-20589;	;formula	C20H17N3O3S
chebi:97799				(3S,6aS,8R,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		501.548	ADXBMBRYFBFALA-HYVLGVRCSA-N	InChI=1S/C26H32FN3O6/c1-34-23-5-3-2-4-17(23)13-28-25(32)12-21-10-11-22-24(36-21)16-35-15-20(31)14-30(22)26(33)29-19-8-6-18(27)7-9-19/h2-9,20-22,24,31H,10-16H2,1H3,(H,28,32)(H,29,33)/t20-,21+,22-,24+/m0/s1	C26H32FN3O6	COC1=CC=CC=C1CNC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)NC4=CC=C(C=C4)F)O				lincs	LSM-9178;	;formula	C26H32FN3O6
chebi:103128				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]methanesulfonamide		LHGLZDQGJZRLBC-BIJSTVTOSA-N	439.528	C20H29N3O6S	CN1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C	InChI=1S/C20H29N3O6S/c1-22-5-7-23(8-6-22)19(25)11-14-10-16-15-9-13(21-30(2,26)27)3-4-17(15)29-20(16)18(12-24)28-14/h3-4,9,14,16,18,20-21,24H,5-8,10-12H2,1-2H3/t14-,16-,18+,20+/m1/s1		chebi:35358		lincs	LSM-14473;	;formula	C20H29N3O6S
chebi:5576				guvacine		1,2,5,6-tetrahydro-3-pyridinecarboxylic acid	InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9)	1,2,5,6-tetrahydropyridine-3-carboxylic acid	1,2,5,6-tetrahydronicotinic acid	C6H9NO2	QTDZOWFRBNTPQR-UHFFFAOYSA-N	OC(=O)C1=CCCNC1	127.14120		chebi:33706	chebi:79020		kegg	C10149;	;formula	C6H9NO2;	;cas	498-96-4;	;drugbank	DB08848;	;pmid	515113	922499	20985618	3509345;	;knapsack	C00002043;	;reaxys	111256
chebi:115391				N-[(5S,6S,9S)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		VQXGITUCISALNO-CKJXQJPGSA-N	C24H35N3O5	445.553	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C3CC3)C)OC)C	InChI=1S/C24H35N3O5/c1-6-22(28)25-18-9-10-19-20(11-18)32-14-16(3)27(23(29)17-7-8-17)12-15(2)21(31-5)13-26(4)24(19)30/h9-11,15-17,21H,6-8,12-14H2,1-5H3,(H,25,28)/t15-,16-,21+/m0/s1		chebi:24995		lincs	LSM-26848;	;formula	C24H35N3O5
chebi:86492				C5-acylcarnitine		C12H23NO4	245.31532	C[N+](C)(C)CC(CC([O-])=O)OC([*])=O	C5-acylcarnitines		chebi:17387		formula	C12H23NO4
chebi:29240				nitride(3-)		nitride(3-)	N	14.00674	N(3-)	InChI=1S/N/q-3	TWXTWZIUMCFMSG-UHFFFAOYSA-N	azanetriide	[N-3]	nitride		chebi:33268		gmelin	16413;	;formula	N
chebi:93349				(3S)-3-[[[(2S)-1-[(2S)-2-[[(4-amino-3-chlorophenyl)-oxomethyl]amino]-3,3-dimethyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-cyanopropanoic acid ethyl ester		C24H32ClN5O5	505.995	InChI=1S/C24H32ClN5O5/c1-5-35-19(31)12-15(13-26)28-22(33)18-7-6-10-30(18)23(34)20(24(2,3)4)29-21(32)14-8-9-17(27)16(25)11-14/h8-9,11,15,18,20H,5-7,10,12,27H2,1-4H3,(H,28,33)(H,29,32)/t15-,18-,20+/m0/s1	CCOC(=O)C[C@@H](C#N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)(C)C)NC(=O)C2=CC(=C(C=C2)N)Cl	WRDZQGGJNDRZDU-ZAAXVRCTSA-N		chebi:16670		lincs	LSM-3722;	;formula	C24H32ClN5O5
chebi:29510				abietol		abietadienol	GQRUHVMVWNKUFW-LWYYNNOASA-N	C20H32O	[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C(C)C	abieta-7,13-dien-18-ol	Abietinol	288.46748	Abietol	abietyl alcohol	InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1				beilstein	2129532;	;cas	666-84-2;	;kegg	C11882;	;knapsack	C00000870;	;formula	C20H32O
chebi:124223				4-(dimethylamino)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CNC)[C@H](C)CO	C22H36N4O4	YREQKLPEMWXCQY-RZQQEMMASA-N	InChI=1S/C22H36N4O4/c1-15-13-26(16(2)14-27)22(29)18-11-17(24-21(28)7-6-10-25(4)5)8-9-19(18)30-20(15)12-23-3/h8-9,11,15-16,20,23,27H,6-7,10,12-14H2,1-5H3,(H,24,28)/t15-,16+,20+/m0/s1	420.546				lincs	LSM-35665;	;formula	C22H36N4O4
chebi:23775				dihydroxy-5beta-cholanic acid		C24H40O4	dihydroxy-5beta-cholanic acids				formula	C24H40O4
chebi:124765				1-(4-fluorophenyl)-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	InChI=1S/C24H31FN4O6S/c1-15-12-29(16(2)14-30)23(31)20-11-19(27-24(32)26-18-7-5-17(25)6-8-18)9-10-21(20)35-22(15)13-28(3)36(4,33)34/h5-11,15-16,22,30H,12-14H2,1-4H3,(H2,26,27,32)/t15-,16-,22+/m0/s1	C24H31FN4O6S	522.592	MLGOEVOOOJSBLY-PONJGIIJSA-N				lincs	LSM-36207;	;formula	C24H31FN4O6S
chebi:49845		chebi:37596	chebi:49844		(R)-quinacrine		GPKJTRJOBQGKQK-MRXNPFEDSA-N	InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m1/s1	(4R)-N(4)-(6-chloro-2-methoxyacridin-9-yl)-N(1),N(1)-diethylpentane-1,4-diamine	C23H30ClN3O	QUINACRINE	CCN(CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	399.95662		chebi:8711		pdbechem	QUN;	;formula	C23H30ClN3O	399.95662
chebi:99890				LSM-11269		ZFRPCBGONKGXGW-JWUQWVJQSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(28-15-8-9-16-29(28)35(32)4)27-14-7-6-11-24(27)21-42-30(22)19-34(3)43(39,40)26-13-10-12-25(17-26)41-5/h6-17,22-23,30,37H,18-21H2,1-5H3/t22-,23-,30+/m1/s1	C33H39N3O6S	605.747		chebi:46867		lincs	LSM-11269;	;formula	C33H39N3O6S
chebi:17695		chebi:3444	chebi:13949	chebi:23049		casbene		InChI=1S/C20H32/c1-15-8-6-10-16(2)12-13-18-19(20(18,4)5)14-17(3)11-7-9-15/h9-10,14,18-19H,6-8,11-13H2,1-5H3/b15-9+,16-10+,17-14+	C20H32	Casbene	272.46808	ZJMVJDFTNPZVMB-QOCMWZQCSA-N	C\\C1=C/CC\\C(C)=C\\C2C(CC\\C(C)=C\\CC1)C2(C)C	(2E,6E,10E)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene	casbene				kegg	C01414;	;formula	C20H32;	;lipid_maps_instance	LMPR0104290001;	;pmid	16664817	16660566	16662367;	;knapsack	C00000864;	;reaxys	5269179
chebi:16046		chebi:12315	chebi:10240	chebi:22383		alpha-D-galactosyl undecaprenyl diphosphate		1089.40290	C61H102O12P2	WADQQVAMGZIDFQ-NOHJVBJWSA-N	1-O-{hydroxy[(hydroxy{[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-galactopyranose	alpha-D-Galactosyl-diphosphoundecaprenol	InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58+,59+,60-,61-/m1/s1	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O		chebi:26185		kegg	C04507;	;formula	C61H102O12P2
chebi:91377				3-(4-morpholinyl)-5-[2-[4-[3-(3-pyridinyl)-1,2,4-triazol-1-yl]anilino]-4-pyrimidinyl]benzonitrile		InChI=1S/C28H23N9O/c29-17-20-14-22(16-25(15-20)36-10-12-38-13-11-36)26-7-9-31-28(34-26)33-23-3-5-24(6-4-23)37-19-32-27(35-37)21-2-1-8-30-18-21/h1-9,14-16,18-19H,10-13H2,(H,31,33,34)	501.543	C1COCCN1C2=CC(=CC(=C2)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5C=NC(=N5)C6=CN=CC=C6)C#N	VCUNSUCAAIMDKU-UHFFFAOYSA-N	C28H23N9O				lincs	LSM-1100;	;formula	C28H23N9O
chebi:124992				N-docosanoyl-14-methylhexadecasphinganine-1-phosphocholine		C44H91N2O6P	MBRJJFOQKYCVGM-IEZDNMIOSA-N	775.179	O(P(OCC[N+](C)(C)C)(=O)[O-])C[C@@H]([C@@H](CCCCCCCCCCC(CC)C)O)NC(CCCCCCCCCCCCCCCCCCCCC)=O	SM(d17:0;3/22:0)	N-docosanoyl-14-methylhexadecadihydrosphingosine-1-phosphocholine	(2S,3R)-2-(docosanoylamino)-3-hydroxy-14-methylhexadecyl 2-(trimethylazaniumyl)ethyl phosphate	SM 39:0;2	InChI=1S/C44H91N2O6P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-44(48)45-42(40-52-53(49,50)51-39-38-46(4,5)6)43(47)36-33-30-27-25-24-26-29-32-35-41(3)8-2/h41-43,47H,7-40H2,1-6H3,(H-,45,48,49,50)/t41?,42-,43+/m0/s1		chebi:64583		pmid	23894595;	;formula	C44H91N2O6P
chebi:31768				Lefetamine hydrochloride		Lefetamine hydrochloride	C16H20N.Cl				cas	14148-99-3;	;kegg	D01411;	;formula	C16H20N.Cl
chebi:108024				1-[1-methyl-2-(1-pyrrolidinylmethyl)-5-benzimidazolyl]-3-phenylurea		ZOXCBTXMYKDVLJ-UHFFFAOYSA-N	InChI=1S/C20H23N5O/c1-24-18-10-9-16(22-20(26)21-15-7-3-2-4-8-15)13-17(18)23-19(24)14-25-11-5-6-12-25/h2-4,7-10,13H,5-6,11-12,14H2,1H3,(H2,21,22,26)	CN1C2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)N=C1CN4CCCC4	349.430	C20H23N5O				lincs	LSM-19401;	;formula	C20H23N5O
chebi:102032				N-[2-[(2S,5R,6S)-5-[[(3,4-dichloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-fluorobenzamide		C22H24Cl2FN3O4	ONEMPWMAPHHZJV-PWIZWCRZSA-N	InChI=1S/C22H24Cl2FN3O4/c23-17-7-5-15(11-18(17)24)27-22(31)28-19-8-6-16(32-20(19)12-29)9-10-26-21(30)13-1-3-14(25)4-2-13/h1-5,7,11,16,19-20,29H,6,8-10,12H2,(H,26,30)(H2,27,28,31)/t16-,19+,20+/m0/s1	C1C[C@H]([C@H](O[C@@H]1CCNC(=O)C2=CC=C(C=C2)F)CO)NC(=O)NC3=CC(=C(C=C3)Cl)Cl	484.349				lincs	LSM-13392;	;formula	C22H24Cl2FN3O4
chebi:125573				(3R,8aS)-2',2',9',9'-tetramethyl-10'-oxidospiro[6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-3,7'-8H-pyrano[2,3-b]carbazol-10-ium]-1,4-dione		InChI=1S/C25H27N3O4/c1-23(2)13-25(22(30)27-9-5-6-17(27)21(29)26-25)12-16-15-10-14-7-8-24(3,4)32-19(14)11-18(15)28(31)20(16)23/h7-8,10-12,17H,5-6,9,13H2,1-4H3,(H,26,29)/t17-,25-/m0/s1	C25H27N3O4	VRXTZOBFUMAHKC-GKVSMKOHSA-N	433.501	CC1(C[C@@]2(C=C3C1=[N+](C4=CC5=C(C=CC(O5)(C)C)C=C43)[O-])C(=O)N6CCC[C@H]6C(=O)N2)C				lincs	LSM-37107;	;formula	C25H27N3O4
chebi:76701				5'-CsGsGsCsTsCsCsAsTsGsTsAsCsAsGsCsAsTsGsCsG-3'		[All-PS]-d(CGGCTCCATGTACAGCATGCG)	6824.50000	d[CPSGPSGPSCPSTPSCPSCPSAPSTPSGPSTPSAPSCPSAPSGPSCPSAPSTPSPSGPSCPSG]	C203H258N79O106P21S21	phosphorothioate-linked 5'-CGG CTC CAT GTA CAG CAT GCG-3'	[PS]-5'-CGGCTCCATGTACAGCATGCG-3'	phosphorothioate-linked 5'-CGGCTCCATGTACAGCATGCG-3'	Cc1cn([C@H]2C[C@H](OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(S)=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)O2)c(=O)[nH]c1=O	InChI=1S/C203H258N79O106P21S21/c1-79-40-269(200(301)258-177(79)284)139-27-91(112(354-139)52-335-393(310,414)372-87-23-135(265-15-8-128(207)242-196(265)297)352-110(87)50-333-403(320,424)386-102-38-151(281-77-237-161-175(281)250-191(219)256-185(161)292)367-124(102)64-346-409(326,430)388-99-35-148(278-74-234-158-172(278)247-188(216)253-182(158)289)363-120(99)60-328-390(307,411)369-83-19-132(347-104(83)44-283)262-12-5-125(204)239-193(262)294)376-397(314,418)330-47-107-86(22-134(349-107)264-14-7-127(206)241-195(264)296)371-392(309,413)329-46-106-88(24-136(348-106)266-16-9-129(208)243-197(266)298)373-394(311,415)339-56-116-96(32-144(359-116)274-70-230-154-164(212)222-66-226-168(154)274)381-405(322,426)337-54-114-94(30-142(356-114)272-43-82(4)180(287)261-203(272)304)379-400(317,421)344-62-122-103(39-152(365-122)282-78-238-162-176(282)251-192(220)257-186(162)293)387-407(324,428)338-55-115-92(28-140(357-115)270-41-80(2)178(285)259-201(270)302)377-398(315,419)342-59-119-95(31-143(362-119)273-69-229-153-163(211)221-65-225-167(153)273)380-401(318,422)331-48-109-89(25-137(351-109)267-17-10-130(209)244-198(267)299)374-396(313,417)341-58-118-98(34-146(361-118)276-72-232-156-166(214)224-68-228-170(156)276)383-408(325,429)345-63-123-101(37-150(366-123)280-76-236-160-174(280)249-190(218)255-184(160)291)385-404(321,425)334-51-111-90(26-138(353-111)268-18-11-131(210)245-199(268)300)375-395(312,416)340-57-117-97(33-145(360-117)275-71-231-155-165(213)223-67-227-169(155)275)382-406(323,427)336-53-113-93(29-141(355-113)271-42-81(3)179(286)260-202(271)303)378-399(316,420)343-61-121-100(36-149(364-121)279-75-235-159-173(279)248-189(217)254-183(159)290)384-402(319,423)332-49-108-85(21-133(350-108)263-13-6-126(205)240-194(263)295)370-391(308,412)327-45-105-84(368-389(305,306)410)20-147(358-105)277-73-233-157-171(277)246-187(215)252-181(157)288/h5-18,40-43,65-78,83-124,132-152,283H,19-39,44-64H2,1-4H3,(H,307,411)(H,308,412)(H,309,413)(H,310,414)(H,311,415)(H,312,416)(H,313,417)(H,314,418)(H,315,419)(H,316,420)(H,317,421)(H,318,422)(H,319,423)(H,320,424)(H,321,425)(H,322,426)(H,323,427)(H,324,428)(H,325,429)(H,326,430)(H2,204,239,294)(H2,205,240,295)(H2,206,241,296)(H2,207,242,297)(H2,208,243,298)(H2,209,244,299)(H2,210,245,300)(H2,211,221,225)(H2,212,222,226)(H2,213,223,227)(H2,214,224,228)(H,258,284,301)(H,259,285,302)(H,260,286,303)(H,261,287,304)(H2,305,306,410)(H3,215,246,252,288)(H3,216,247,253,289)(H3,217,248,254,290)(H3,218,249,255,291)(H3,219,250,256,292)(H3,220,251,257,293)/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,390?,391?,392?,393?,394?,395?,396?,397?,398?,399?,400?,401?,402?,403?,404?,405?,406?,407?,408?,409?/m0/s1	YVDMEHLUTRAFCB-YVIRUZHPSA-N				pmid	10199390;	;formula	C203H258N79O106P21S21
chebi:79346				anionic ganglioside		ganglioside anion		chebi:63551		formula	
chebi:118099				N-[2-[(2S,5S,6R)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide		InChI=1S/C20H27N3O6/c24-10-18-15(5-4-14(29-18)7-8-21-19(25)12-1-2-12)23-20(26)22-13-3-6-16-17(9-13)28-11-27-16/h3,6,9,12,14-15,18,24H,1-2,4-5,7-8,10-11H2,(H,21,25)(H2,22,23,26)/t14-,15-,18-/m0/s1	C20H27N3O6	PYWNIQJEFPCHIF-MPGHIAIKSA-N	405.446	C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)C2CC2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4				lincs	LSM-29548;	;formula	C20H27N3O6
chebi:127281				1-[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		ATOUFFMQMQIITO-CEYNDMKZSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO	C27H38N4O5	InChI=1S/C27H38N4O5/c1-18-15-31(19(2)17-32)26(33)14-20-13-22(29(3)4)9-12-24(20)36-25(18)16-30(5)27(34)28-21-7-10-23(35-6)11-8-21/h7-13,18-19,25,32H,14-17H2,1-6H3,(H,28,34)/t18-,19+,25-/m0/s1	498.615				lincs	LSM-38841;	;formula	C27H38N4O5
chebi:64800				sativene		204.35110	InChI=1S/C15H24/c1-9(2)11-7-8-15(4)10(3)12-5-6-13(15)14(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15+/m1/s1	[H][C@@]12CC[C@@]3([H])[C@]1([H])[C@H](CC[C@@]3(C)C2=C)C(C)C	C15H24	(+)-sativene	(1R,3aS,4R,7R,7aR)-4-methyl-8-methylene-7-(propan-2-yl)-octahydro-1H-1,4-methanoindene	VOBBUADSYROGAT-FQKPHLNHSA-N	(1R,3aS,4R,7R,7aR)-7-isopropyl-4-methyl-8-methyleneoctahydro-1H-1,4-methanoindene				reaxys	6566324;	;pmid	4796661	20419721	19400802	18681400;	;formula	C15H24;	;metacyc	CPD-8804
chebi:69591				Lawsonicin		DTWUHAOZSGPUHQ-MGPUTAFESA-N	InChI=1S/C20H24O6/c1-24-17-8-13(6-5-12(17)4-3-7-21)20-15(11-22)14-9-16(23)19(25-2)10-18(14)26-20/h5-6,8-10,15,20-23H,3-4,7,11H2,1-2H3/t15-,20+/m0/s1	COc1cc2O[C@@H]([C@@H](CO)c2cc1O)c1ccc(CCCO)c(OC)c1	C20H24O6	360.40100				pmid	21954959;	;formula	C20H24O6
chebi:96761				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C24H37N5O3/c1-18-7-9-21(10-8-18)14-27(4)15-23-19(2)13-28(20(3)16-30)24(31)6-5-11-29-22(17-32-23)12-25-26-29/h7-10,12,19-20,23,30H,5-6,11,13-17H2,1-4H3/t19-,20-,23-/m1/s1	C24H37N5O3	443.583	WGPDLCVCGOLGPE-TXTKFYIRSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C)[C@H](C)CO		chebi:24995		lincs	LSM-8140;	;formula	C24H37N5O3
chebi:10093				yohimbine		[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2	Johimbin	InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1	yohimbic acid methyl ester	Yohimbine	Quebrachin	17alpha-hydroxyyohimban-16alpha-carboxylic acid methyl ester	C21H26N2O3	354.44282	corynine	Yohimbin	aphrodine	methyl 17alpha-hydroxyyohimban-16alpha-carboxylate	quebrachine	(16alpha,17alpha)-17-hydroxyyohimban-16-carboxylic acid methyl ester	BLGXFZZNTVWLAY-SCYLSFHTSA-N	(+)-yohimbine		chebi:48565		cas	146-48-5;	;lincs	LSM-2779;	;kegg	D08685	C09256;	;formula	C21H26N2O3;	;beilstein	97276	4720812;	;drugbank	DB01392;	;knapsack	C00001789
chebi:104374				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		445.596	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@H]1C)C)OC)C	C25H39N3O4	InChI=1S/C25H39N3O4/c1-6-12-28-14-17(2)23(31-5)15-27(4)25(30)21-13-20(26-24(29)19-8-7-9-19)10-11-22(21)32-16-18(28)3/h10-11,13,17-19,23H,6-9,12,14-16H2,1-5H3,(H,26,29)/t17-,18+,23+/m0/s1	JELNQRUVVFGWSZ-YZZKKUAISA-N		chebi:24995		lincs	LSM-15738;	;formula	C25H39N3O4
chebi:130903				N-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@@H](C)CO	C27H35N3O5S	ZXOCSHLRVHMIRD-ZYLNGJIFSA-N	513.651	InChI=1S/C27H35N3O5S/c1-19-16-30(20(2)18-31)36(33,34)26-9-8-23(22-6-4-5-7-22)15-24(26)35-25(19)17-29(3)27(32)14-21-10-12-28-13-11-21/h6,8-13,15,19-20,25,31H,4-5,7,14,16-18H2,1-3H3/t19-,20-,25+/m0/s1		chebi:35618		lincs	LSM-42452;	;formula	C27H35N3O5S
chebi:62802				cis-heme d hydroxychlorin gamma-spirolactone(1-)		InChI=1S/C34H33N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H2-,35,36,37,38,39,40);/q-1;+2/p-2/t33-,34+;/m0./s1	{3-[(2RS,5'SR)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa(4)N(21'),N(22'),N(23'),N(24')]propanoato(3-)}ferrate(1-)	Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC([O-])=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@]1(CCC(=O)O1)[C@@]3(C)O	631.47900	HMYRFFHHXXPRDI-XCVPDAMTSA-L	C34H31FeN4O5		chebi:35757		pmid	8621527;	;formula	C34H31FeN4O5
chebi:61587				[alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol		N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS	861.79700	[alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol	InChI=1S/C30H56NO23PS/c31-13-16(36)25(52-30-24(44)18(38)15(35)12(51-30)9-47-29-23(43)17(37)14(34)10(7-32)49-29)11(8-33)50-28(13)53-26-21(41)19(39)20(40)22(42)27(26)54-55(45,46)48-5-3-1-2-4-6-56/h10-30,32-44,56H,1-9,31H2,(H,45,46)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19-,20-,21+,22-,23+,24+,25-,26-,27-,28-,29+,30-/m1/s1	6-sulfanylhexyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl]oxy}cyclohexyl hydrogen phosphate	6-sulfanylhexyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]oxy}cyclohexyl hydrogen phosphate	C30H56NO23PS	[alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol	QPPGBAFFKZVWTB-AJDNAPLQSA-N	(alpha-D-mannopyranosyl)-(1->6)-(alpha-D-mannopyranosyl)-(1->4)-(2-amino-2-deoxyalpha-D-glucopyranosyl)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol				reaxys	10235540;	;formula	C30H56NO23PS;	;pmid	15729674	20471845
chebi:36216				(R)-4-hydroxylauric acid		(R)-(+)-4-hydroxydodecanoic acid	(R)-(+)-4-hydroxylauric acid	216.31716	C12H24O3	CCCCCCCC[C@@H](O)CCC(O)=O	InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1	UZNDHCZORMBARB-LLVKDONJSA-N	(4R)-4-hydroxydodecanoic acid		chebi:36214		beilstein	4970951;	;reaxys	4970951;	;formula	C12H24O3;	;pmid	20708940
chebi:117936				2-[(2R,3S,6S)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		CCC(=O)N[C@H]1C=C[C@@H](O[C@H]1CO)CC(=O)OC	FSRWVHNAALREIT-UTLUCORTSA-N	C12H19NO5	InChI=1S/C12H19NO5/c1-3-11(15)13-9-5-4-8(6-12(16)17-2)18-10(9)7-14/h4-5,8-10,14H,3,6-7H2,1-2H3,(H,13,15)/t8-,9+,10+/m1/s1	257.283				lincs	LSM-29385;	;formula	C12H19NO5
chebi:63239				(10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate		RWKJTIHNYSIIHW-CUHSZNQNSA-M	InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+	C18H29O4	(10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate	(10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid anion	309.42050	(10E,12Z,15Z)-9-hydroperoxy-10,12,15-octadecatrienoate	CC\\C=C/C\\C=C/C=C/C(CCCCCCCC([O-])=O)OO		chebi:35757		formula	C18H29O4
chebi:8736				(R)-(+)-propranolol		Dextropropranolol	AQHHHDLHHXJYJD-CQSZACIVSA-N	R (+)-Propanolol	dexpropranolol	(+)-1-Isopropylamino-3-(1-naphthyloxy)-2-propanol	InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m1/s1	(+)-Propranolol	(2R)-3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol	dexpropranololum	259.34340	2R-Propranolol	D-Propranolol	CC(C)NC[C@@H](O)COc1cccc2ccccc12	Dexpropranolol	R-(+)-Propranolol	C16H21NO2		chebi:8499		beilstein	4140099;	;lincs	LSM-5972;	;kegg	C11193;	;formula	C16H21NO2;	;cas	5051-22-9;	;drugbank	DB00571
chebi:104264				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(2-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C28H38N4O5	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC3=CC=CC=N3)C	510.626	InChI=1S/C28H38N4O5/c1-6-9-26(33)30-22-11-12-24-23(14-22)28(35)31(4)17-25(36-5)19(2)16-32(20(3)18-37-24)27(34)15-21-10-7-8-13-29-21/h7-8,10-14,19-20,25H,6,9,15-18H2,1-5H3,(H,30,33)/t19-,20-,25-/m1/s1	MKBXFNPKCUJSKG-UMEGOILYSA-N		chebi:24995		lincs	LSM-15629;	;formula	C28H38N4O5
chebi:84843				(R)-2,6-dimethylheptanoylcarnitine		InChI=1S/C16H31NO4/c1-12(2)8-7-9-13(3)16(20)21-14(10-15(18)19)11-17(4,5)6/h12-14H,7-11H2,1-6H3/t13?,14-/m1/s1	(3R)-3-[(2,6-dimethylheptanoyl)oxy]-4-(trimethylazaniumyl)butanoate	CC(C)CCCC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	2,6-dimethylheptanoyl-L-carnitine	O-2,6-dimethylheptanoyl-(R)-carnitine	301.42160	QBYXBONNCVATNQ-ARLHGKGLSA-N	2,6-dimethylheptanoylcarnitine	C16H31NO4		chebi:133447	chebi:84095		pmid	23485643;	;formula	C16H31NO4
chebi:73574				Leu-Thr-Gln		360.40600	CC(C)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(O)=O	InChI=1S/C15H28N4O6/c1-7(2)6-9(16)13(22)19-12(8(3)20)14(23)18-10(15(24)25)4-5-11(17)21/h7-10,12,20H,4-6,16H2,1-3H3,(H2,17,21)(H,18,23)(H,19,22)(H,24,25)/t8-,9+,10+,12+/m1/s1	L-leucyl-L-threonyl-L-glutamine	L-T-Q	LCNASHSOFMRYFO-WDCWCFNPSA-N	L-Leu-L-Thr-L-Gln	C15H28N4O6	LTQ		chebi:47923		formula	C15H28N4O6
chebi:113415				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-naphthalenyl ester		509.598	C27H35N5O5	PZGTZQIYRXDXGV-ZYLNGJIFSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)[C@@H](C)CO	InChI=1S/C27H35N5O5/c1-19-15-31(20(2)17-33)26(34)9-6-12-32-23(14-28-29-32)18-36-25(19)16-30(3)27(35)37-24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13-14,19-20,25,33H,6,9,12,15-18H2,1-3H3/t19-,20-,25+/m0/s1		chebi:24995		lincs	LSM-24825;	;formula	C27H35N5O5
chebi:75040				vilanterol trifenate		GW642444M	InChI=1S/C24H33Cl2NO5.C20H16O2/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28;21-19(22)20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h5-9,14,24,27-30H,1-4,10-13,15-17H2;1-15H,(H,21,22)/t24-;/m0./s1	C44H49Cl2NO7	774.76800	vilanterol triphenylacetate	OC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCOCc1c(Cl)cccc1Cl	GW 642444M	4-{(1R)-2-[(6-{2-[(2,6-dichlorobenzyl)oxy]ethoxy}hexyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol triphenylacetate	KLOLZALDXGTNQE-JIDHJSLPSA-N	6-{2-[(2,6-dichlorobenzyl)oxy]ethoxy}-N-{(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}hexan-1-aminium triphenylacetate				cas	503070-58-4;	;kegg	D09697;	;pmid	23116485	23232038	22362859	23131596;	;formula	C44H49Cl2NO7;	;reaxys	20449900
chebi:89792				DG(20:3(8Z,11Z,14Z)/18:1(9Z)/0:0)		CFJYJZFDWFNDQU-OCRNITAESA-N	1-Homo-g-linolenoyl-2-oleoyl-sn-glycerol	DAG(38:4)	Diacylglycerol	Diglyceride	InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,39,42H,3-10,12,14-16,20,24-38H2,1-2H3/b13-11-,19-17-,21-18-,23-22-/t39-/m0/s1	DG(20:3/18:1)	Diacylglycerol(20:3/18:1)	Diacylglycerol(38:4)	DAG(20:3n6/18:1n9)	Diacylglycerol(20:3w6/18:1w9)	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])O	DG(20:3w6/18:1w9)	(2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	DG(20:3n6/18:1n9)	DAG(20:3w6/18:1w9)	1-Homo-gamma-linolenoyl-2-oleoyl-sn-glycerol	645.009	DAG(20:3/18:1)	DG(38:4)	C41H72O5	Diacylglycerol(20:3n6/18:1n9)		chebi:18035		hmdb	HMDB07479;	;pmid	20671299;	;formula	C41H72O5
chebi:74837				9-aminoacridine hydrochloride		aminoacridine hydrochloride	acridin-9-amine hydrochloride	9-acridinamine HCl	230.69300	monacrin hydrochloride	Acramine Yellow	9-aminoacridinium chloride	9-aminoacridine HCl	9-acridinamine monohydrochloride	C13H11ClN2	Cl.Nc1c2ccccc2nc2ccccc12	FTGPOQQGJVJDCT-UHFFFAOYSA-N	InChI=1S/C13H10N2.ClH/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;/h1-8H,(H2,14,15);1H	Monacrin	aminacrine hydrochloride	aminacrine HCl	9-aminoacridine monohydrochloride				cas	134-50-9;	;kegg	D02905;	;pmid	6826501	9114319	14513223	6826500	3610970;	;formula	C13H11ClN2;	;reaxys	4274034
chebi:78048				14(S)-HPDHE(1-)		CC\\C=C/C\\C=C/C[C@H](OO)\\C=C\\C=C/C\\C=C/C\\C=C/CCC([O-])=O	C22H31O4	(4Z,7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,7,10,12,16,19-hexaenoate	OAGAUECBCOAGOL-OUKOMXQNSA-M	(4Z,7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosahexaenoate	InChI=1S/C22H32O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10-16,19,21,25H,2,5,8-9,17-18,20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1	359.47970		chebi:83336		formula	C22H31O4
chebi:49017				3-methylthiopropanal		3-(Methylthio)propanal	C4H8OS	3-(methylsulfanyl)propanal	beta-(Methylthio)propionaldehyde	104.17172	InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3	beta-(Methylmercapto)propionaldehyde	CSCCC=O	3-(Methylmercapto)propionaldehyde	3-(Methylthio)propionaldehyde	methional	CLUWOWRTHNNBBU-UHFFFAOYSA-N	4-Thiapentanal		chebi:22327		cas	3268-49-3;	;beilstein	1739289;	;formula	C4H8OS
chebi:78180				8(R)-HPETE methyl ester		CCCCC\\C=C/C\\C=C/C=C/[C@@H](C\\C=C/CCCC(=O)OC)OO	InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-14-17-20(25-23)18-15-12-13-16-19-21(22)24-2/h7-8,10-12,14-15,17,20,23H,3-6,9,13,16,18-19H2,1-2H3/b8-7-,11-10-,15-12-,17-14+/t20-/m0/s1	GNTURDCSUKZVNZ-MIFXIWNASA-N	methyl (8R)-hydroperoxy-(5Z,9E,11Z,14Z)-icosatrienoate	350.49230	methyl (5Z,8R,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate	C21H34O4	methyl (8R)-hydroperoxy-(5Z,9E,11Z,14Z)-eicosatrienoate	1-O-methyl -(8R)-hydroperoxy-(5Z,9E,11Z,14Z)-eicosatrienoate		chebi:83344		reaxys	4702056;	;formula	C21H34O4
chebi:62772				5,6,7,8-tetrahydrobiopterin radical cation		241.24710	tetrahydrobiopterin radical cation	BH4(.1+)	trihydrobiopterin(.1+)	tetrahydrobiopterin(.1+)	C9H15N5O3	CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2[NH+]1	5,6,7,8-tetrahydrobiopterin(.1+)	BH3(.1+)	XSZCPZWKNZVOLX-UHFFFAOYSA-N	InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/q+1				formula	C9H15N5O3
chebi:50148				4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine		4-[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholine	C20H33NO	4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine	InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3	303.48210	RYAUSSKQMZRMAI-UHFFFAOYSA-N	CC(CN1CC(C)OC(C)C1)Cc1ccc(cc1)C(C)(C)C				beilstein	884766;	;patent	DE2656747;	;formula	C20H33NO;	;cas	67306-03-0
chebi:105119				2-(2-methoxyphenyl)-1-methyl-3,5-dinitro-2H-pyridine		CN1C=C(C=C(C1C2=CC=CC=C2OC)[N+](=O)[O-])[N+](=O)[O-]	C13H13N3O5	InChI=1S/C13H13N3O5/c1-14-8-9(15(17)18)7-11(16(19)20)13(14)10-5-3-4-6-12(10)21-2/h3-8,13H,1-2H3	OBQPGIJAIYVZLY-UHFFFAOYSA-N	291.260		chebi:51683		lincs	LSM-16482;	;formula	C13H13N3O5
chebi:59811				acetyl diphosphate		CC(=O)OP(O)(=O)OP(O)(O)=O	InChI=1S/C2H6O8P2/c1-2(3)9-12(7,8)10-11(4,5)6/h1H3,(H,7,8)(H2,4,5,6)	C2H6O8P2	CMYSVPKNZOINDP-UHFFFAOYSA-N	acetyl trihydrogen diphosphate	220.01180				beilstein	1794539;	;formula	C2H6O8P2
chebi:30499				tetrahydroxoberyllate(2-)		Be(OH)4(2-)	BeH4O4	77.04154	InChI=1S/Be.4H2O/h;4*1H2/q+2;;;;/p-4	tetrahydroxidoberyllate(2-)	UKGHYAOTUDQKTH-UHFFFAOYSA-J	[Be(OH)4](2-)	O[Be--](O)(O)O				gmelin	323726;	;formula	BeH4O4;	;molbase	806
chebi:105071				5-[(4-bromoanilino)methylidene]-3-methylthiazolidine-2,4-dione		InChI=1S/C11H9BrN2O2S/c1-14-10(15)9(17-11(14)16)6-13-8-4-2-7(12)3-5-8/h2-6,13H,1H3	CN1C(=O)C(=CNC2=CC=C(C=C2)Br)SC1=O	NADZSSOKFQALQP-UHFFFAOYSA-N	313.171	C11H9BrN2O2S				lincs	LSM-16434;	;formula	C11H9BrN2O2S
chebi:84076				L-histidine derivative		L-histidine derivatives		chebi:24599		formula	
chebi:131219				2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone		449.517	InChI=1S/C23H32FN3O5/c1-25-8-10-26(11-9-25)22(29)12-17-6-7-20-21(32-17)15-31-14-16(28)13-27(20)23(30)18-4-2-3-5-19(18)24/h2-5,16-17,20-21,28H,6-15H2,1H3/t16-,17-,20-,21+/m0/s1	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)C4=CC=CC=C4F)O	C23H32FN3O5	JLPSQBARJGYMKN-IDPBPBMLSA-N				lincs	LSM-13525;	;formula	C23H32FN3O5
chebi:18250		chebi:23222	chebi:13990	chebi:3674		chondroitin 4'-sulfate		Chondroitin 4'-sulfate	chondroitin A sulfate	chondroitin 4-(hydrogen sulfate)	chondroitin sulfate type A	Chondroitin sulfate A	477.39500	Chondroitin 4-sulfate	H2O(C14H21NO14S)n		chebi:37397		pmid	7538297;	;kegg	C00634	D00080;	;formula	H2O(C14H21NO14S)n;	;cas	24967-93-9;	;metacyc	Chondroitin-Sulfate-A;	;reaxys	8611783
chebi:93634				1-(4-nitrophenyl)sulfonyl-2-benzimidazolamine		C1=CC=C2C(=C1)N=C(N2S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])N	C13H10N4O4S	AISUMVRDEXUUBA-UHFFFAOYSA-N	InChI=1S/C13H10N4O4S/c14-13-15-11-3-1-2-4-12(11)16(13)22(20,21)10-7-5-9(6-8-10)17(18)19/h1-8H,(H2,14,15)	318.309		chebi:35358		lincs	LSM-4100;	;formula	C13H10N4O4S
chebi:118531				N-[(2R,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(1-piperidinyl)propanamide		C22H35N3O5S	InChI=1S/C22H35N3O5S/c26-17-21-20(24-22(27)12-16-25-14-5-2-6-15-25)10-9-18(30-21)11-13-23-31(28,29)19-7-3-1-4-8-19/h1,3-4,7-8,18,20-21,23,26H,2,5-6,9-17H2,(H,24,27)/t18-,20-,21-/m0/s1	GOYHAEMMGZTJNJ-JBACZVJFSA-N	C1CCN(CC1)CCC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3	453.597				lincs	LSM-29980;	;formula	C22H35N3O5S
chebi:52302				Cy2 dye		InChI=1S/C29H32N2O12S2/c32-28(33)10-3-1-5-16-30-22-14-12-20(44(36,37)38)18-24(22)42-26(30)8-7-9-27-31(17-6-2-4-11-29(34)35)23-15-13-21(45(39,40)41)19-25(23)43-27/h7-9,12-15,18-19H,1-6,10-11,16-17H2,(H3-,32,33,34,35,36,37,38,39,40,41)	664.70100	3-(6-carboxyhexyl)-2-{3-[3-(5-carboxypentyl)-6-sulfo-1,3-benzoxazol-3-ium-2-yl]prop-2-en-1-ylidene}-2,3-dihydro-1,3-benzoxazole-6-sulfonate	CUMZIUDGEWDTIL-UHFFFAOYSA-N	C29H32N2O12S2	[H]C(=Cc1oc2cc(ccc2[n+]1CCCCCC(O)=O)S([O-])(=O)=O)C([H])=C1Oc2cc(ccc2N1CCCCCC(O)=O)S(O)(=O)=O				formula	C29H32N2O12S2
chebi:78161				tetraethylammonium chloride		N,N,N-Triethylethanaminium chloride	165.70400	[Cl-].CC[N+](CC)(CC)CC	C8H20ClN	YMBCJWGVCUEGHA-UHFFFAOYSA-M	Etamon chloride	InChI=1S/C8H20N.ClH/c1-5-9(6-2,7-3)8-4;/h5-8H2,1-4H3;1H/q+1;/p-1	Et4NCl				cas	56-34-8;	;wikipedia	Tetraethylammonium_chloride;	;pmid	24696545	24556876;	;formula	C8H20ClN;	;reaxys	3563247
chebi:57552				2-oxopropyl-CoM(1-)		2-[(2-oxopropyl)sulfanyl]ethanesulfonate	2-oxopropyl-coenzyme M(1-)	2-oxopropyl-CoM anion	InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)/p-1	197.25300	2-oxopropyl-coenzyme M	2-[(2-oxopropyl)sulfanyl]ethane-1-sulfonate	CC(=O)CSCCS([O-])(=O)=O	C5H9O4S2	CRNXHFXAXBWIRH-UHFFFAOYSA-M		chebi:33554		formula	C5H9O4S2
chebi:70735				lurasidone		InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1	PQXKDMSYBGKCJA-CVTJIBDQSA-N	C28H36N4O2S	(3aR,4S,7R,7aS)-2-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione	[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(=O)N(C[C@@H]1CCCC[C@H]1CN1CCN(CC1)c1nsc3ccccc13)C2=O	lurasidonum	lurasidona	lurasidone	492.67600		chebi:35356		wikipedia	Lurasidone;	;formula	C28H36N4O2S;	;cas	367514-87-2;	;patent	US2011263848	US2011263847	EP1652848	EP1637530	US2012115879;	;pmid	22849428	22545643	19780705	21474903	22227609	22675261	23001538	21349227	22828971	22364325	22868411	22072817	22967786	22570547	22332980	21838595	22415605	22559286	22395527	22217440	22903391	22900950	22776634	22739469	22929996;	;reaxys	11182976
chebi:129108				N-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		601.799	C32H47N3O6S	BVXYTNIWYSYKAL-OSYMNAPVSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4	InChI=1S/C32H47N3O6S/c1-23-19-35(24(2)22-36)32(37)29-18-27(33-42(38,39)28-11-6-5-7-12-28)15-16-30(29)41-25(3)10-8-9-17-40-31(23)21-34(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,33,36H,8-10,13-14,17,19-22H2,1-4H3/t23-,24-,25-,31-/m0/s1		chebi:24995		lincs	LSM-40659;	;formula	C32H47N3O6S
chebi:117874				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C23H39N3O6S	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CNC	GOTBAIXNEHVFNA-RQXXJAGISA-N	485.639	InChI=1S/C23H39N3O6S/c1-16-14-26(17(2)15-27)23(28)20-12-19(25-33(5,29)30)9-10-21(20)32-18(3)8-6-7-11-31-22(16)13-24-4/h9-10,12,16-18,22,24-25,27H,6-8,11,13-15H2,1-5H3/t16-,17+,18-,22+/m0/s1		chebi:24995		lincs	LSM-29323;	;formula	C23H39N3O6S
chebi:75194				phosphatidylinositol 36:4(1-)		O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	C45H78O13P	857.5179661	phosphatidylinositol(36:4)	PI 36:4	PI(36:4)		chebi:57880		formula	C45H78O13P
chebi:67855				pescaprein XXV		GEIFMZOIUWDOQZ-DQRIPJEXSA-N	InChI=1S/C71H114O25/c1-10-12-14-15-16-17-20-23-31-37-49(73)91-65-64(96-67-55(79)53(77)51(75)41(5)83-67)60(93-68-56(80)61(58(43(7)85-68)92-66(82)40(3)4)90-50(74)39-38-46-32-27-25-28-33-46)45(9)87-71(65)94-59-44(8)86-69-57(81)62(59)89-48(72)36-30-24-21-18-19-22-29-35-47(34-26-13-11-2)88-70-63(95-69)54(78)52(76)42(6)84-70/h25,27-28,32-33,38-45,47,51-65,67-71,75-81H,10-24,26,29-31,34-37H2,1-9H3/b39-38+/t41-,42+,43-,44-,45-,47-,51-,52-,53+,54-,55+,56+,57+,58-,59-,60-,61-,62-,63+,64+,65+,67-,68-,69-,70-,71-/m0/s1	C71H114O25	CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)\\C=C\\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	1367.64990		chebi:63944	chebi:87659	chebi:36087		reaxys	21523284;	;formula	C71H114O25;	;pmid	21338052
chebi:88518				DG(18:0/20:0/0:0)		Diacylglycerol	Diglyceride	DG(38:0)	Diacylglycerol(18:0/20:0)	DAG(18:0/20:0)	Diacylglycerol(38:0)	653.072	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])O	DAG(38:0)	JPKVDETWOQEHQO-KDXMTYKHSA-N	1-Stearoyl-2-arachidonyl-sn-glycerol	(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl icosanoate	C41H80O5	DG(18:0/20:0)	InChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3/t39-/m0/s1		chebi:18035		hmdb	HMDB07165;	;pmid	20671299;	;formula	C41H80O5;	;metacyc	DIACYLGLYCEROL
chebi:106811				1-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		582.775	InChI=1S/C33H50N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h7-9,13-16,18,23-26,31,38H,10-12,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25-,26-,31-/m1/s1	C33H50N4O5	SIHQACFNVCTPOW-YSRRZRNESA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3		chebi:24995		lincs	LSM-18166;	;formula	C33H50N4O5
chebi:65799				diperamycin		CCCCCCC1CCC(O)(OC1C)C(C)(O)C(=O)NC1C(C)OC(=O)C(C)N(O)C(=O)C2CCCNN2C(=O)CNC(=O)C(COC)N(O)C(=O)C2CCCNN2C1=O	856.96000	IHQIMVZJVJTKSV-UHFFFAOYSA-N	N-[6,18-dihydroxy-7-(methoxymethyl)-19,22-dimethyl-5,8,11,17,20,24-hexaoxodocosahydro-13H,22H-dipyridazino[6,1-f:6',1'-o][1,4,7,10,13,16]oxapentaazacyclononadecin-23-yl]-2-(5-hexyl-2-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)-2-hydroxypropanamide	InChI=1S/C38H64N8O14/c1-7-8-9-10-13-25-16-17-38(55,60-23(25)3)37(5,54)36(53)42-30-24(4)59-35(52)22(2)45(56)32(49)26-14-11-18-40-43(26)29(47)20-39-31(48)28(21-58-6)46(57)33(50)27-15-12-19-41-44(27)34(30)51/h22-28,30,40-41,54-57H,7-21H2,1-6H3,(H,39,48)(H,42,53)	C38H64N8O14		chebi:35213		pmid	10048567;	;formula	C38H64N8O14;	;reaxys	8468749
chebi:3454				Cassaine		405.572	Cassaine	C[C@@H]1[C@H]2[C@H](CC\\C1=C/C(=O)OCCN(C)C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2=O	GMHWATCMBXIANN-IOJUAHGHSA-N	C24H39NO4	InChI=1S/C24H39NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3/b16-13+/t15-,17-,19-,20-,22-,24+/m0/s1				cas	468-76-8;	;kegg	C08670;	;knapsack	C00001626;	;formula	C24H39NO4
chebi:129232				[(1R,2aR,8bR)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-pyridinyl)methanone		COC1=CC=CC=C1CN2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@@H]2CO)C(=O)C5=CN=CC=C5	InChI=1S/C25H25N3O3/c1-31-23-11-5-2-7-18(23)14-27-21-15-28(25(30)17-8-6-12-26-13-17)20-10-4-3-9-19(20)24(21)22(27)16-29/h2-13,21-22,24,29H,14-16H2,1H3/t21-,22-,24+/m0/s1	415.485	C25H25N3O3	AVFJRCXGABTTSO-WPFOTENUSA-N				lincs	LSM-40783;	;formula	C25H25N3O3
chebi:119634				N-[[(4S,5R)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide		InChI=1S/C30H38N2O5S/c1-22-19-32(23(2)21-33)38(35,36)29-16-15-26(14-13-24-9-7-8-10-24)17-27(29)37-28(22)20-31(3)30(34)18-25-11-5-4-6-12-25/h4-6,11-12,15-17,22-24,28,33H,7-10,18-21H2,1-3H3/t22-,23-,28-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@@H](C)CO	538.700	OOYLJRYZMKTJGR-LXWOLXCRSA-N	C30H38N2O5S		chebi:22160		lincs	LSM-31080;	;formula	C30H38N2O5S
chebi:2878				Aspecioside		550.639	BEDAFJYDKDOALK-FHLCUQDTSA-N	Aspecioside	InChI=1S/C29H42O10/c1-13-22(32)23(33)24(34)25(37-13)38-16-4-6-26(2)15(9-16)10-20-29(39-20)18(26)11-19(30)27(3)17(5-7-28(27,29)35)14-8-21(31)36-12-14/h8,13,15-20,22-25,30,32-35H,4-7,9-12H2,1-3H3/t13-,15-,16+,17-,18-,19-,20+,22-,23-,24-,25+,26+,27+,28-,29-/m1/s1	C29H42O10	C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](C[C@@H]4O[C@]44[C@@H]3C[C@@H](O)[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H](O)[C@H](O)[C@@H]1O		chebi:38092		cas	101915-75-7;	;kegg	C08850;	;knapsack	C00003604;	;formula	C29H42O10
chebi:111440				2-(2,3-dioxo-1-indolyl)-N-(2-phenylethyl)acetamide		C1=CC=C(C=C1)CCNC(=O)CN2C3=CC=CC=C3C(=O)C2=O	308.332	C18H16N2O3	DLPGRXZQESYPTH-UHFFFAOYSA-N	InChI=1S/C18H16N2O3/c21-16(19-11-10-13-6-2-1-3-7-13)12-20-15-9-5-4-8-14(15)17(22)18(20)23/h1-9H,10-12H2,(H,19,21)				lincs	LSM-22896;	;formula	C18H16N2O3
chebi:128510				LSM-40064		InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20+,21-,22-/m0/s1	C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC	C25H35N3O6	KKWAEGUSNQIREC-WVNMJAPOSA-N	473.563		chebi:24995		lincs	LSM-40064;	;formula	C25H35N3O6
chebi:21487				N-(oxindole-3-acetyl)-L-aspartic acid		N-(oxindole-3-acetyl)-L-aspartic acid		chebi:38459		formula	
chebi:120724				3-(4-bromophenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine-2-thione		C1N=C(NC(=S)N1C2=CC=C(C=C2)Br)C3=CC=CC=C3	YDFYWPBKXIXYRB-UHFFFAOYSA-N	C15H12BrN3S	346.246	InChI=1S/C15H12BrN3S/c16-12-6-8-13(9-7-12)19-10-17-14(18-15(19)20)11-4-2-1-3-5-11/h1-9H,10H2,(H,17,18,20)				lincs	LSM-32166;	;formula	C15H12BrN3S
chebi:128963				(6S,7S,8S)-4-[(2-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C28H23FN2O3	InChI=1S/C28H23FN2O3/c29-23-9-5-4-8-22(23)28(34)30-16-24-27(25(18-32)31(24)26(33)17-30)21-14-12-20(13-15-21)11-10-19-6-2-1-3-7-19/h1-9,12-15,24-25,27,32H,16-18H2/t24-,25-,27+/m1/s1	454.493	C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5	JVSILEAOSOYGNI-SLQPCKNISA-N				lincs	LSM-40515;	;formula	C28H23FN2O3
chebi:18243		chebi:23886	chebi:43686	chebi:11930	chebi:11695	chebi:1764	chebi:14203		dopamine		Hydroxytyramin	Dopamine	C8H11NO2	4-(2-Aminoethyl)benzene-1,2-diol	4-(2-aminoethyl)catechol	4-(2-aminoethyl)benzene-1,2-diol	NCCc1ccc(O)c(O)c1	2-(3,4-dihydroxyphenyl)ethylamine	153.17840	4-(2-Aminoethyl)-1,2-benzenediol	Deoxyepinephrine	3-Hydroxytyramine	4-(2-aminoethyl)pyrocatechol	4-(2-aminoethyl)-1,2-benzenediol	dopamina	2-(3,4-Dihydroxyphenyl)ethylamine	dopaminum	3,4-Dihydroxyphenethylamine	VYFYYTLLBUKUHU-UHFFFAOYSA-N	InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2	dopamine		chebi:33567		wikipedia	Dopamine;	;metacyc	DOPAMINE;	;lincs	LSM-4630;	;kegg	D07870	C03758;	;hmdb	HMDB00073;	;formula	C8H11NO2;	;cas	51-61-6;	;drugbank	DB00988;	;reaxys	1072822;	;knapsack	C00001408;	;pmid	10629745	9422813	11149432
chebi:65933				furanocandin		2,4-dihydroxy-6-(hydroxymethyl)phenyl 4-O-{6-O-[(2E,4Z)-8-hydroxydeca-2,4-dienoyl]-beta-D-galactofuranosyl}-3-O-[(2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoyl]-beta-D-glucopyranoside	[H][C@]1(O[C@@H](O[C@]2([H])[C@@H](CO)O[C@@H](Oc3c(O)cc(O)cc3CO)[C@H](O)[C@H]2OC(=O)\\C=C\\C=C\\CC(O)\\C=C\\C=C\\CCCCC)[C@H](O)[C@H]1O)[C@H](O)COC(=O)\\C=C\\C=C/CCC(O)CC	C45H64O18	YMDCFNDLUOCAGK-WTKRVALCSA-N	892.97890	InChI=1S/C45H64O18/c1-3-5-6-7-8-9-14-19-30(49)20-15-12-17-22-36(54)60-43-39(57)45(61-40-28(25-46)23-31(50)24-32(40)51)59-34(26-47)42(43)63-44-38(56)37(55)41(62-44)33(52)27-58-35(53)21-16-11-10-13-18-29(48)4-2/h8-12,14-17,19,21-24,29-30,33-34,37-39,41-52,55-57H,3-7,13,18,20,25-27H2,1-2H3/b9-8+,11-10-,15-12+,19-14+,21-16+,22-17+/t29?,30?,33-,34-,37-,38-,39-,41+,42-,43-,44+,45+/m1/s1		chebi:35681	chebi:33308	chebi:22743		pmid	8698646;	;formula	C45H64O18
chebi:97502				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide		InChI=1S/C29H39N3O7S/c1-37-24-7-10-26(11-8-24)40(35,36)32-18-23(33)19-38-20-28-27(32)12-9-25(39-28)15-29(34)30-22-13-14-31(17-22)16-21-5-3-2-4-6-21/h2-8,10-11,22-23,25,27-28,33H,9,12-20H2,1H3,(H,30,34)/t22-,23+,25-,27-,28+/m1/s1	573.703	COC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)N[C@@H]4CCN(C4)CC5=CC=CC=C5)O	IXXIZSABFJAVRH-GGPXUCSVSA-N	C29H39N3O7S		chebi:35358		lincs	LSM-8881;	;formula	C29H39N3O7S
chebi:67435				1-[2-hydroxy-4-(hydroxymethyl)phenyl]ethan-1-one		CC(=O)c1ccc(CO)cc1O	C9H10O3	InChI=1S/C9H10O3/c1-6(11)8-3-2-7(5-10)4-9(8)12/h2-4,10,12H,5H2,1H3	CEKCNQSWPNISHG-UHFFFAOYSA-N	166.17390		chebi:22187		pmid	21391659;	;formula	C9H10O3
chebi:100889				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	ISBRQPNQXSURAN-DDMNXORRSA-N	InChI=1S/C28H34N2O6/c1-17(18-5-3-2-4-6-18)29-26(32)15-21-14-23-22-13-20(30-28(33)19-9-11-34-12-10-19)7-8-24(22)36-27(23)25(16-31)35-21/h2-8,13,17,19,21,23,25,27,31H,9-12,14-16H2,1H3,(H,29,32)(H,30,33)/t17-,21+,23-,25+,27+/m0/s1	C28H34N2O6	494.580				lincs	LSM-12263;	;formula	C28H34N2O6
chebi:31087				2-phytyl-1,4-naphthoquinone		C30H44O2	Demethylphylloquinone	InChI=1S/C30H44O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24H,8-16,20H2,1-5H3/b25-19+/t23-,24-/m1/s1	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC1=CC(=O)c2ccccc2C1=O	2-phytyl-1,4-naphthoquinone	UDYIPZFWVJJQJF-KQPZCCJBSA-N	436.66916	2-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione	2-Phytyl-1,4-naphthoquinone		chebi:26106		kegg	C13309;	;reaxys	3159719;	;formula	C30H44O2
chebi:58119				N(4)-phosphonatoagmatine(1-)		C5H14N4O3P	UYYDRBKHPQBWOH-UHFFFAOYSA-M	209.16340	N(4)-phosphonatoagmatine	InChI=1S/C5H15N4O3P/c6-5(7)8-3-1-2-4-9-13(10,11)12/h1-4H2,(H4,6,7,8)(H3,9,10,11,12)/p-1	N(4)-phosphonatoagmatine anion	NC(=[NH2+])NCCCCNP([O-])([O-])=O	(4-{[amino(iminio)methyl]amino}butyl)phosphoramidoate				formula	C5H14N4O3P
chebi:89297				PI(22:4(10Z,13Z,16Z,19Z)/18:0)		Phosphatidylinositol(22:4/18:0)	1-(10Z,13Z,16Z,19Z-Docosatetraenoyl)-2-stearoyl-sn-glycero-3-phosphoinositol	PIno(22:4/18:0)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O	PIno(40:4)	1-(10Z,13Z,16Z,19Z-Docosatetraenoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	PI(22:4/18:0)	[(2R)-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyloxy]-2-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(22:4w3/18:0)	PIno(22:4n3/18:0)	Phosphatidylinositol(22:4n3/18:0)	PI(40:4)	PI(22:4n3/18:0)	Phosphatidylinositol(40:4)	Phosphatidylinositol(22:4w3/18:0)	PI(22:4w3/18:0)	915.183	AAYSYQLAQZJKRL-AFBXMZPGSA-N	InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	C49H87O13P		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09913;	;metacyc	Phosphatidylinositols;	;formula	C49H87O13P;	;pmid	20671299
chebi:87048				palmitoyllipid A(4-)		VOXDTCSXQHOYKC-XGEOUJBZSA-J	hepta-acyl lipid A	2-deoxy-6-O-(2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphonato-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-2-{[(3R)-3-(hexadecanoyloxy)tetradecanoyl]amino}-3-O-[(3R)-3-hydroxytetradecanoyl]-1-O-phosphonato-alpha-D-glucopyranose	2032.74430	hexadecanoyllipid A(4-)	CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC	C110H204N2O26P2	InChI=1S/C110H208N2O26P2/c1-8-15-22-29-36-43-45-46-48-55-62-68-75-82-98(117)130-91(78-71-64-57-50-39-32-25-18-11-4)85-96(115)111-103-107(135-101(120)84-90(114)77-70-63-56-49-38-31-24-17-10-3)105(122)95(134-110(103)138-140(126,127)128)89-129-109-104(112-97(116)86-92(79-72-65-58-51-40-33-26-19-12-5)131-99(118)81-74-67-60-53-42-35-28-21-14-7)108(106(94(88-113)133-109)137-139(123,124)125)136-102(121)87-93(80-73-66-59-52-41-34-27-20-13-6)132-100(119)83-76-69-61-54-47-44-37-30-23-16-9-2/h90-95,103-110,113-114,122H,8-89H2,1-7H3,(H,111,115)(H,112,116)(H2,123,124,125)(H2,126,127,128)/p-4/t90-,91-,92-,93-,94-,95-,103-,104-,105-,106-,107-,108-,109-,110-/m1/s1		chebi:60086		pmid	12537693;	;formula	C110H204N2O26P2
chebi:117766				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		605.788	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	C31H47N3O7S	InChI=1S/C31H47N3O7S/c1-22-18-34(23(2)21-35)31(36)28-17-26(32-42(6,37)38)12-15-29(28)41-24(3)9-7-8-16-40-30(22)20-33(4)19-25-10-13-27(39-5)14-11-25/h10-15,17,22-24,30,32,35H,7-9,16,18-21H2,1-6H3/t22-,23+,24+,30+/m1/s1	XIVCQDXGZVVHDO-QAAVFVPKSA-N		chebi:24995		lincs	LSM-29215;	;formula	C31H47N3O7S
chebi:121229				3-fluorobenzoic acid [[amino-(4-methylphenyl)methylidene]amino] ester		C15H13FN2O2	HOHVJCDYOJBEQV-UHFFFAOYSA-N	CC1=CC=C(C=C1)C(=NOC(=O)C2=CC(=CC=C2)F)N	272.275	InChI=1S/C15H13FN2O2/c1-10-5-7-11(8-6-10)14(17)18-20-15(19)12-3-2-4-13(16)9-12/h2-9H,1H3,(H2,17,18)				lincs	LSM-32672;	;formula	C15H13FN2O2
chebi:67484				methyl lansiolate		COC(=O)CC[C@]1(C)[C@@H](CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C(C)=CC[C@H]1C(C)=C	C31H50O3	UCRMFRXIRGKEPT-NGVCODNXSA-N	470.72690	methyl 3-[(1S,2S,6S)-2-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoate	InChI=1S/C31H50O3/c1-20(2)23-12-10-21(3)24(30(23,7)19-17-28(33)34-9)13-14-25-22(4)11-15-26-29(5,6)27(32)16-18-31(25,26)8/h10,23-27,32H,1,4,11-19H2,2-3,5-9H3/t23-,24-,25-,26-,27-,30-,31+/m0/s1		chebi:35681	chebi:25248		reaxys	4724977;	;formula	C31H50O3;	;pmid	21401117
chebi:84821				1-octadecanoyl-2-[(6Z,9Z)-octadecadienoyl]-sn-glycero-3-phosphocholine		InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,27,29,42H,6-20,22,24-26,28,30-41H2,1-5H3/b23-21-,29-27-/t42-/m1/s1	PC(18:0/18:2(6Z,9Z))	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\\C=C/C\\C=C/CCCCCCCC	PNNRCVLUZNDRRG-SGMTWIHVSA-N	786.11340	PC(18:0/18:2)	(2R)-2-[(6Z,9Z)-octadeca-6,9-dienoyloxy]-3-(octadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	C44H84NO8P		chebi:64433		formula	C44H84NO8P;	;lipid_maps_instance	LMGP01010766
chebi:75697				peonidin 3-O-(6-O-acetyl-beta-D-glucoside)		5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium-3-yl 6-O-acetyl-beta-D-glucopyranoside	MBSKDCPWFSMEFD-WKKMNAASSA-O	InChI=1S/C24H24O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8,19-22,24,29-31H,9H2,1-2H3,(H2-,26,27,28)/p+1/t19-,20-,21+,22-,24-/m1/s1	C24H25O12	505.44810	Peonidin 3-(6''-acetylglucoside)	COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O		chebi:35618	chebi:22798		reaxys	9601865;	;formula	C24H25O12;	;lipid_maps_instance	LMPK12010242
chebi:2288				7alpha,12alpha-dihydroxy-5beta-cholestan-3-one		7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one	HHVQPBXBALLUDF-QORHGLQKSA-N	[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2	InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1	418.65234	C27H46O3	5beta-cholestane-7alpha,12alpha-diol-3-one	7alpha,12alpha-dihydroxy-5beta-cholestan-3-one	5beta-Cholesten-7alpha,12alpha-diol-3-one		chebi:47788		kegg	C05453;	;hmdb	HMDB06887;	;formula	C27H46O3;	;lipid_maps_instance	LMST04030113;	;beilstein	3163548;	;reaxys	3163548;	;metacyc	CPD-10503
chebi:9433				Tellimagrandin I		YKDNTEQLKGYZHT-HTCCRONFSA-N	786.558	InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-46,51H,7H2/t18-,27-,28+,29-,34?/m1/s1	C34H26O22	OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1	Tellimagrandin I	1-Desgalloyleugeniin				cas	79786-08-6;	;kegg	C10241;	;knapsack	C00002938;	;formula	C34H26O22
chebi:32333				dTDP-5,5-di-C-methyl-beta-L-lyxose		DVDRTBMEUQUIJJ-FNTRQBMGSA-N	562.35610	dTDP-5,5-dimethyl-beta-L-lyxose	InChI=1S/C17H28N2O15P2/c1-7-5-19(16(25)18-14(7)24)10-4-8(20)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(22)11(21)13(23)17(2,3)32-15/h5,8-13,15,20-23H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,18,24,25)/t8-,9+,10+,11-,12+,13+,15+/m0/s1	dTDP-4-O-demethyl-beta-L-noviose	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	C17H28N2O15P2	dTDP-5-dimethyl-L-lyxose	thymidine 5'-[3-(5,5-di-C-methyl-beta-L-lyxopyranosyl) dihydrogen diphosphate]				kegg	C12481;	;pmid	12680772;	;formula	C17H28N2O15P2
chebi:106003				2-(3-methylphenoxy)-N-[4-(4-methylsulfonyl-1-piperazinyl)phenyl]acetamide		403.497	C20H25N3O4S	CC1=CC(=CC=C1)OCC(=O)NC2=CC=C(C=C2)N3CCN(CC3)S(=O)(=O)C	GQMSBWCCGBBRIS-UHFFFAOYSA-N	InChI=1S/C20H25N3O4S/c1-16-4-3-5-19(14-16)27-15-20(24)21-17-6-8-18(9-7-17)22-10-12-23(13-11-22)28(2,25)26/h3-9,14H,10-13,15H2,1-2H3,(H,21,24)				lincs	LSM-17364;	;formula	C20H25N3O4S
chebi:7496				nelfinavir		InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1	C32H45N3O4S	567.78200	nelfinavir	Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C	(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide	QAGYKUNXZHXKMR-HKWSIXNMSA-N		chebi:35683	chebi:35681	chebi:22702		wikipedia	Nelfinavir;	;pdbechem	1UN;	;kegg	C07257	D08259;	;hmdb	HMDB14365;	;formula	C32H45N3O4S;	;cas	159989-64-7;	;drugbank	DB00220;	;pmid	24418752	24596143	23647753	24194293	23454896	24719428	23386514	24498124	24574416	23109184	24483157	23872785	23916134;	;lincs	LSM-5819;	;reaxys	7419619
chebi:93053				1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-5,6-dimethyl-1-benzimidazolyl]ethanone		465.629	InChI=1S/C28H39N3O3/c1-17-12-22-23(13-18(17)2)31(26(30-22)29-10-9-11-32)16-24(33)19-14-20(27(3,4)5)25(34)21(15-19)28(6,7)8/h12-15,32,34H,9-11,16H2,1-8H3,(H,29,30)	CC1=CC2=C(C=C1C)N(C(=N2)NCCCO)CC(=O)C3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C	CYCGGKILBWERDJ-UHFFFAOYSA-N	C28H39N3O3		chebi:76224		lincs	LSM-3337;	;formula	C28H39N3O3
chebi:28921		chebi:21899	chebi:2273		7-methyladenine		Cn1cnc2ncnc(N)c12	7-methyl-7H-purin-6-amine	149.15330	C6H7N5	InChI=1S/C6H7N5/c1-11-3-10-6-4(11)5(7)8-2-9-6/h2-3H,1H3,(H2,7,8,9)	HCGHYQLFMPXSDU-UHFFFAOYSA-N				cas	935-69-3;	;kegg	C02241;	;hmdb	HMDB11614;	;formula	C6H7N5;	;metacyc	CPD-13320;	;reaxys	149647;	;pmid	22770225
chebi:38888				disodium tetraborate octahydrate		sodium 1,3,5,7-tetrahydroxybicyclo[3.3.1]tetraboroxane-1,5-diide--water (1/8)	[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2	InChI=1S/B4H4O9.2Na.8H2O/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3;;;;;;;;;;/h5-8H;;;8*1H2/q-2;2*+1;;;;;;;;	Na2[B4O5(OH)4].8H2O	OQSOCUIYOAGFKW-UHFFFAOYSA-N	381.37214	B4H20Na2O17				wikipedia	Borax;	;gmelin	48074;	;formula	B4H20Na2O17
chebi:5778				hydrochlorothiazide		NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl	JZUFKLXOESDKRF-UHFFFAOYSA-N	hidroclorotiazida	Esidrix (TN)	hydrochlorothiazidum	297.73900	InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)	hydrochlorothiazide	C7H8ClN3O4S2	6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide		chebi:35358		wikipedia	Hydrochlorothiazide;	;lincs	LSM-5308;	;kegg	C07041	D00340;	;hmdb	HMDB01928;	;formula	C7H8ClN3O4S2;	;cas	58-93-5;	;drugbank	DB00999;	;pdbechem	HCZ;	;pmid	24055851	24657333	24849193;	;reaxys	625101
chebi:126680				1-[(2R,3R)-6-benzoyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-2-methoxyethanone		C22H24N2O4	InChI=1S/C22H24N2O4/c1-28-13-19(26)24-18(12-25)20(16-8-4-2-5-9-16)22(24)14-23(15-22)21(27)17-10-6-3-7-11-17/h2-11,18,20,25H,12-15H2,1H3/t18-,20+/m0/s1	COCC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=C3)C4=CC=CC=C4)CO	380.438	MDIOVYPAGZVSIS-AZUAARDMSA-N				lincs	LSM-38243;	;formula	C22H24N2O4
chebi:57679				hypotaurocyamine zwitterion		NC(=[NH2+])NCCS([O-])=O	C3H9N3O2S	2-{[amino(iminio)methyl]amino}ethanesulfinate	2-{[amino(iminiumyl)methyl]amino}ethane-1-sulfinate	InChI=1S/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6)	KYRKWKDNGQIWHP-UHFFFAOYSA-N	151.18700				formula	C3H9N3O2S
chebi:17831		chebi:5668	chebi:14391	chebi:24509		heparosan-N-sulfate D-glucuronic acid		[4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNS-(1->]n	Heparosan-N-sulfate D-glucuronate	poly[(1->4)-beta-D-glucuronosyl-(1->4)-N-sulfo-alpha-D-glucosaminyl]	poly[(1->4)-(beta-D-glucopyranosyluronic acid)-(1->4)-2-deoxy-2-sulfoamino-alpha-D-glucopyranosyl]	H2O(C12H19NO13S)n	[4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->]n		chebi:33886	chebi:35721	chebi:47952		kegg	C04196;	;pmid	16860191;	;formula	H2O(C12H19NO13S)n
chebi:59357				beta-D-GalpNAc-(1->4)-alpha-D-GalpNAc		InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14+,15+,16+/m1/s1	beta-D-GalNAc-(1->4)-alpha-D-GalNAc	2-acetamido-4-O-(2-acetamido-2-deoxy-beta-D-galactopyranosyl)-2-deoxy-alpha-D-galactopyranose	beta-D-2-acetamido-2-deoxy-galactopyranosyl-(1->4)-alpha-D-2-acetamido-2-deoxy-galactopyranose	C16H28N2O11	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	424.40030	GalNAcbeta1-4GalNAcalpha	CDOJPCSDOXYJJF-IZXYEPCWSA-N				pmid	16736109;	;formula	C16H28N2O11
chebi:71602				alpha-Neup5Ac-(2->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)]-alpha-D-GalpNAc		5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-glucopyranose	Neu5Acalpha2-3Galbeta1-3(Neu5Acalpha2-6)GalNAcalpha	C36H59N3O27	965.85760	QDVVSMLRZUPDCM-CACHRKNMSA-N	InChI=1S/C36H59N3O27/c1-10(43)37-19-13(46)4-35(33(56)57,64-28(19)22(50)15(48)6-40)60-9-18-25(53)27(21(31(55)61-18)39-12(3)45)63-32-26(54)30(24(52)17(8-42)62-32)66-36(34(58)59)5-14(47)20(38-11(2)44)29(65-36)23(51)16(49)7-41/h13-32,40-42,46-55H,4-9H2,1-3H3,(H,37,43)(H,38,44)(H,39,45)(H,56,57)(H,58,59)/t13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29+,30-,31-,32-,35+,36-/m0/s1	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-alpha-D-GalNAc	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->6)]-N-acetyl-alpha-D-glucosamine	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	N-acetyl-alpha-neuraminyl-(2->6)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)]-N-acetyl-alpha-D-glucosamine	Neu5Aca2-6(Neu5Aca2-3Galb1-3)GalNAca	alpha-Neu5Ac-(2->6)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)]-alpha-D-GalNAc	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)[alpha-Neup5Ac-(2->6)]-alpha-D-GalpNAc		chebi:71600		pmid	19443021	25568069;	;formula	C36H59N3O27
chebi:6840				Methoxamine hydrochloride		C11H17NO3.HCl	Methoxamine hydrochloride	Vasoxyl (TN)				cas	61-16-5;	;kegg	D01020;	;formula	C11H17NO3.HCl
chebi:120192				N-[(4-fluorophenyl)methyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		RCCDRCNDPSXTFI-GIVPXCGWSA-N	COC1=CC(=CC=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC=C(C=C3)F	464.509	C22H25FN2O6S	InChI=1S/C22H25FN2O6S/c1-30-17-3-2-4-19(11-17)32(28,29)25-20-10-9-18(31-21(20)14-26)12-22(27)24-13-15-5-7-16(23)8-6-15/h2-11,18,20-21,25-26H,12-14H2,1H3,(H,24,27)/t18-,20+,21+/m1/s1		chebi:35358		lincs	LSM-31635;	;formula	C22H25FN2O6S
chebi:119435				LSM-30884		C29H33FN2O5S	540.648	MCHUCWXKRNBTOC-GTNJKRJXSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	InChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-37-28(20)17-31(3)38(35,36)24-14-12-23(30)13-15-24/h4-15,20-21,28,33H,16-19H2,1-3H3/t20-,21+,28-/m0/s1		chebi:35358		lincs	LSM-30884;	;formula	C29H33FN2O5S
chebi:75547				1-monodecanoylglycerol		2,3-dihydroxypropyl decanoate	1-decanoylglycerol	1-monocaprylglycerol	CCCCCCCCCC(=O)OCC(O)CO	246.34310	C13H26O4		chebi:90605	chebi:35759		formula	C13H26O4
chebi:16787		chebi:681	chebi:11294	chebi:19090		1-phospho-alpha-D-glucuronic acid		AIQDYKMWENWVQJ-QIUUJYRFSA-N	O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C(O)=O)OP(O)(O)=O	274.11930	1-phospho-alpha-D-glucuronic acid	C6H11O10P	InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2-,3+,4-,6+/m0/s1	1-O-phosphono-alpha-D-glucopyranuronic acid	1-Phospho-alpha-D-glucuronate		chebi:33886	chebi:35145		kegg	C01195	C05385;	;formula	C6H11O10P
chebi:124719				1-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea		C35H38N4O6	InChI=1S/C35H38N4O6/c1-22-17-39(23(2)20-40)34(41)28-16-26(36-35(42)37-29-10-6-8-25-7-4-5-9-27(25)29)12-14-30(28)45-33(22)19-38(3)18-24-11-13-31-32(15-24)44-21-43-31/h4-16,22-23,33,40H,17-21H2,1-3H3,(H2,36,37,42)/t22-,23+,33+/m1/s1	610.701	MDVGURPVGABTFV-QYUJLGCLSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)CC5=CC6=C(C=C5)OCO6)[C@@H](C)CO				lincs	LSM-36161;	;formula	C35H38N4O6
chebi:115261				N-[(5R,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide		485.549	C26H32FN3O5	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-12-21(28-25(32)19-7-6-8-20(27)11-19)9-10-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17-,24+/m1/s1	AWPMFDCDNKJCST-OJLQRUNKSA-N		chebi:24995		lincs	LSM-26718;	;formula	C26H32FN3O5
chebi:112231				2-[(5-chloro-2-thiophenyl)sulfonylamino]-N-(2-furanylmethyl)benzamide		C1=CC=C(C(=C1)C(=O)NCC2=CC=CO2)NS(=O)(=O)C3=CC=C(S3)Cl	XGGVLWHXNJQLBM-UHFFFAOYSA-N	InChI=1S/C16H13ClN2O4S2/c17-14-7-8-15(24-14)25(21,22)19-13-6-2-1-5-12(13)16(20)18-10-11-4-3-9-23-11/h1-9,19H,10H2,(H,18,20)	C16H13ClN2O4S2	396.871		chebi:35358		lincs	LSM-23643;	;formula	C16H13ClN2O4S2
chebi:109251				N-(4-methyl-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide		CC1=C2C(=CC=C1)SC(=N2)NC(=O)C3C4=CC=CC=C4OC5=CC=CC=C35	372.442	InChI=1S/C22H16N2O2S/c1-13-7-6-12-18-20(13)23-22(27-18)24-21(25)19-14-8-2-4-10-16(14)26-17-11-5-3-9-15(17)19/h2-12,19H,1H3,(H,23,24,25)	HVELMGFBVFHJIR-UHFFFAOYSA-N	C22H16N2O2S				lincs	LSM-20648;	;formula	C22H16N2O2S
chebi:37909				oligosaccharide sulfate		oligosaccharide sulfates		chebi:35724		formula	
chebi:90721				N-[3-(aminomethyl)benzyl]acetamidine		N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide	InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)	C10H15N3	W1400	RODUKNYOEVZQPR-UHFFFAOYSA-N	C(=N)(NCC1=CC(=CC=C1)CN)C	1400 W	177.247	1400W		chebi:18000		drugbank	DB02044;	;pdbechem	14W;	;reaxys	8054187;	;formula	C10H15N3;	;pmid	26526764	25619924	11459438	26362773
chebi:70468				3-oxo-15-hydroxy-T-muurolol		252.34930	DMNVFCJXYDJOBT-ABHRYQDASA-N	[H][C@@]12C=C(CO)C(=O)C[C@]1([H])[C@@](C)(O)CC[C@H]2C(C)C	InChI=1S/C15H24O3/c1-9(2)11-4-5-15(3,18)13-7-14(17)10(8-16)6-12(11)13/h6,9,11-13,16,18H,4-5,7-8H2,1-3H3/t11-,12-,13-,15-/m0/s1	C15H24O3				pmid	20939540;	;formula	C15H24O3
chebi:31076				2-Aminoacridone		2-Aminoacridone	210.232	PIGCSKVALLVWKU-UHFFFAOYSA-N	AMAC	C13H10N2O	InChI=1S/C13H10N2O/c14-8-5-6-12-10(7-8)13(16)9-3-1-2-4-11(9)15-12/h1-7H,14H2,(H,15,16)	Nc1ccc2[nH]c3ccccc3c(=O)c2c1				cas	27918-14-5;	;kegg	C12143;	;formula	C13H10N2O
chebi:119433				LSM-30882		C30H36N2O4	488.619	InChI=1S/C30H36N2O4/c1-21-16-32(22(2)19-33)30(35)28-11-7-6-10-27(28)26-9-5-4-8-24(26)20-36-29(21)18-31(3)17-23-12-14-25(34)15-13-23/h4-15,21-22,29,33-34H,16-20H2,1-3H3/t21-,22+,29-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=C(C=C4)O)[C@H](C)CO	IFRWHSKAJVBXTO-KERYWQKISA-N				lincs	LSM-30882;	;formula	C30H36N2O4
chebi:97620				LSM-8999		FTPUTVYFFNSJIR-IEOSBIPESA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OC4=CC=C(C=C4)OC)[C@H](C)CO	C31H36N2O6	532.629	InChI=1S/C31H36N2O6/c1-21-17-33(22(2)19-34)30(35)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-38-29(21)18-32(3)31(36)39-25-15-13-24(37-4)14-16-25/h5-16,21-22,29,34H,17-20H2,1-4H3/t21-,22-,29-/m1/s1		chebi:51683		lincs	LSM-8999;	;formula	C31H36N2O6
chebi:58452		chebi:59459		4-(phosphonatooxy)-L-threonine(2-)		FKHAKIJOKDGEII-GBXIJSLDSA-L	C4H8NO7P	(2S,3S)-2-azaniumyl-3-hydroxy-4-(phosphonatooxy)butanoate	4-(phosphonooxy)-L-threonine	[NH3+][C@@H]([C@H](O)COP([O-])([O-])=O)C([O-])=O	InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-,3+/m1/s1	213.08260				formula	C4H8NO7P	213.08260
chebi:105972				2-[[5,6-bis(2-furanyl)-1,2,4-triazin-3-yl]thio]-N-(3-methylphenyl)acetamide		CC1=CC(=CC=C1)NC(=O)CSC2=NC(=C(N=N2)C3=CC=CO3)C4=CC=CO4	392.433	InChI=1S/C20H16N4O3S/c1-13-5-2-6-14(11-13)21-17(25)12-28-20-22-18(15-7-3-9-26-15)19(23-24-20)16-8-4-10-27-16/h2-11H,12H2,1H3,(H,21,25)	ZCYVNGSVXUKMFW-UHFFFAOYSA-N	C20H16N4O3S		chebi:13248		lincs	LSM-17333;	;formula	C20H16N4O3S
chebi:118492				2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid		CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)O	GUDXKJZEBVMQGW-BNOWGMLFSA-N	C15H19NO6S	InChI=1S/C15H19NO6S/c1-10-2-5-12(6-3-10)23(20,21)16-13-7-4-11(8-15(18)19)22-14(13)9-17/h2-7,11,13-14,16-17H,8-9H2,1H3,(H,18,19)/t11-,13-,14+/m1/s1	341.381		chebi:35358		lincs	LSM-29941;	;formula	C15H19NO6S
chebi:96509				(2S,3R)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		467.577	InChI=1S/C27H34FN3O3/c1-5-6-7-10-21-13-23-26(29-14-21)34-25(19(2)15-31(27(23)33)20(3)18-32)17-30(4)16-22-11-8-9-12-24(22)28/h8-9,11-14,19-20,25,32H,5-6,15-18H2,1-4H3/t19-,20+,25-/m1/s1	RXPBILAYEMNMFE-OHUGHZGNSA-N	C27H34FN3O3	CCCC#CC1=CC2=C(N=C1)O[C@@H]([C@@H](CN(C2=O)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3F				lincs	LSM-7888;	;formula	C27H34FN3O3
chebi:27740		chebi:10560	chebi:24189		gamma-carotene		CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C	536.87264	gamma-Carotene	InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+	C40H56	beta,psi-carotene	gamma-carotene	HRQKOYFGHJYEFS-BXOLYSJBSA-N				wikipedia	Gamma-carotene;	;beilstein	2066713;	;kegg	C05435;	;formula	C40H56;	;lipid_maps_instance	LMPR01070260;	;cas	472-93-5;	;metacyc	CPD1F-126;	;reaxys	2066713;	;knapsack	C00000926;	;pmid	13114888	23412054	14817276	17992006	4784609
chebi:96775				3-(1,3-benzodioxol-5-yl)-1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		C24H34N6O6	PARFVHOUOBIHJG-GSHUGGBRSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO	502.564	InChI=1S/C24H34N6O6/c1-16-11-29(17(2)13-31)23(32)5-4-8-30-19(10-25-27-30)14-34-22(16)12-28(3)24(33)26-18-6-7-20-21(9-18)36-15-35-20/h6-7,9-10,16-17,22,31H,4-5,8,11-15H2,1-3H3,(H,26,33)/t16-,17+,22+/m0/s1		chebi:24995		lincs	LSM-8154;	;formula	C24H34N6O6
chebi:111100				1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		DSXVWRRZDLHRDJ-WLFCTYPLSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CNC	576.728	InChI=1S/C33H44N4O5/c1-22-20-37(23(2)21-38)32(39)28-18-26(35-33(40)36-29-14-9-12-25-11-5-6-13-27(25)29)15-16-30(28)42-24(3)10-7-8-17-41-31(22)19-34-4/h5-6,9,11-16,18,22-24,31,34,38H,7-8,10,17,19-21H2,1-4H3,(H2,35,36,40)/t22-,23-,24-,31-/m0/s1	C33H44N4O5		chebi:24995		lincs	LSM-22543;	;formula	C33H44N4O5
chebi:130691				(6R,7R,8S)-4-[(2-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C28H23FN2O3	454.493	InChI=1S/C28H23FN2O3/c29-23-9-5-4-8-22(23)28(34)30-16-24-27(25(18-32)31(24)26(33)17-30)21-14-12-20(13-15-21)11-10-19-6-2-1-3-7-19/h1-9,12-15,24-25,27,32H,16-18H2/t24-,25+,27+/m0/s1	C1[C@H]2[C@H]([C@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5	JVSILEAOSOYGNI-ZWEKWIFMSA-N				lincs	LSM-42240;	;formula	C28H23FN2O3
chebi:107141				4-[(4-chlorophenyl)methylamino]-3-nitro-1-benzopyran-2-one		330.723	C1=CC=C2C(=C1)C(=C(C(=O)O2)[N+](=O)[O-])NCC3=CC=C(C=C3)Cl	ZRTMTMAIUJSKAV-UHFFFAOYSA-N	C16H11ClN2O4	InChI=1S/C16H11ClN2O4/c17-11-7-5-10(6-8-11)9-18-14-12-3-1-2-4-13(12)23-16(20)15(14)19(21)22/h1-8,18H,9H2				lincs	LSM-18495;	;formula	C16H11ClN2O4
chebi:16654		chebi:10988	chebi:18670	chebi:329		(R)-4-dehydropantoic acid		146.14120	(2R)-2-hydroxy-3,3-dimethyl-4-oxobutanoic acid	(R)-4-dehydropantoic acid	C6H10O4	(R)-4-dehydropantoate	(R)-4-Dehydropantoate	[H]C(=O)C(C)(C)[C@@H](O)C(O)=O	InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/t4-/m0/s1	HVMPYIKTQSOMHA-BYPYZUCNSA-N		chebi:17478	chebi:49302		kegg	C01053;	;formula	C6H10O4
chebi:124321				2-[(2S,3R,6S)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-pyrimidinylmethyl)acetamide		433.409	C20H21F2N5O4	InChI=1S/C20H21F2N5O4/c21-12-1-3-15(22)17(7-12)27-20(30)26-16-4-2-14(31-18(16)10-28)8-19(29)24-9-13-5-6-23-11-25-13/h1-7,11,14,16,18,28H,8-10H2,(H,24,29)(H2,26,27,30)/t14-,16-,18-/m1/s1	MOYKFZGAGJCWIL-QGPMSJSTSA-N	C1=C[C@H]([C@H](O[C@H]1CC(=O)NCC2=NC=NC=C2)CO)NC(=O)NC3=C(C=CC(=C3)F)F				lincs	LSM-35763;	;formula	C20H21F2N5O4
chebi:61136				(Z)-2-methylbutanal oxime		(Z)-2-methylbutanal oxime	[H]\\C(=N\\O)C(C)CC	101.14690	C5H11NO	(Z)-2-methylbutyraldehyde oxime	SEWWFHKIKWFJNV-XQRVVYSFSA-N	InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3/b6-4-	2-methylbutyraldehyde (Z)-oxime	(1Z)-N-hydroxy-2-methylbutan-1-imine		chebi:61134		cas	49805-56-3;	;kegg	C19491;	;reaxys	2203495;	;formula	C5H11NO
chebi:102555				1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]-3-(3-methoxyphenyl)urea		LPRUTVLBIHKZIS-FHWLQOOXSA-N	InChI=1S/C21H31N3O5/c1-28-16-7-5-6-15(12-16)22-21(27)23-18-9-8-17(29-19(18)14-25)13-20(26)24-10-3-2-4-11-24/h5-7,12,17-19,25H,2-4,8-11,13-14H2,1H3,(H2,22,23,27)/t17-,18-,19-/m0/s1	C21H31N3O5	COC1=CC=CC(=C1)NC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)N3CCCCC3	405.489				lincs	LSM-13902;	;formula	C21H31N3O5
chebi:48736				3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid		[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C(O)=O	3alpha,7alpha,24-trihydroxy-5beta-cholestanoic acid	InChI=1S/C27H46O5/c1-15(5-8-22(29)16(2)25(31)32)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(28)13-17(26)14-23(24)30/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22?,23-,24+,26+,27-/m1/s1	3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid	MCVJTZAENNGXTM-OYCVBOJLSA-N	C27H46O5	450.65114		chebi:36835	chebi:35868		formula	C27H46O5;	;lipid_maps_instance	LMST04030062
chebi:45086				L-PHENYLALANINOL		151.20566	(2S)-2-amino-3-phenylpropan-1-ol	C9H13NO	STVVMTBJNDTZBF-VIFPVBQESA-N	L-PHENYLALANINOL	InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1	[H]OC([H])([H])[C@@]([H])(N([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]				lincs	LSM-19018;	;pdbechem	PHL;	;formula	C9H13NO
chebi:110260				N-[(1R,3R,4aR,9aS)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC(=CC=C5)F	468.518	XOEUNFVLCGVFNC-INZVZTLUSA-N	InChI=1S/C26H29FN2O5/c27-17-3-1-2-16(8-17)13-28-24(31)12-19-11-21-20-10-18(29-25(32)9-15-4-5-15)6-7-22(20)34-26(21)23(14-30)33-19/h1-3,6-8,10,15,19,21,23,26,30H,4-5,9,11-14H2,(H,28,31)(H,29,32)/t19-,21-,23-,26+/m1/s1	C26H29FN2O5				lincs	LSM-21709;	;formula	C26H29FN2O5
chebi:119489				(2S)-2-[(4S,5S)-8-(3-methoxyphenyl)-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C28H35N3O5S	InChI=1S/C28H35N3O5S/c1-20-16-31(21(2)19-32)37(33,34)28-9-8-24(23-6-5-7-25(14-23)35-4)15-26(28)36-27(20)18-30(3)17-22-10-12-29-13-11-22/h5-15,20-21,27,32H,16-19H2,1-4H3/t20-,21-,27+/m0/s1	525.662	RUWJTSGBQQPZMY-NOMHHCBYSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO		chebi:51683		lincs	LSM-30936;	;formula	C28H35N3O5S
chebi:80527				Astaxanthin diester		650.84280	C42H50O6	CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C(=O)[C@H](CC1(C)C)OC([*])=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)OC([*])=O				kegg	C16486;	;formula	C42H50O6
chebi:112272				2-(4-fluorophenyl)-5-(4-methoxyanilino)-4-oxazolecarbonitrile		C17H12FN3O2	LUSOSEJHURWLPR-UHFFFAOYSA-N	COC1=CC=C(C=C1)NC2=C(N=C(O2)C3=CC=C(C=C3)F)C#N	309.295	InChI=1S/C17H12FN3O2/c1-22-14-8-6-13(7-9-14)20-17-15(10-19)21-16(23-17)11-2-4-12(18)5-3-11/h2-9,20H,1H3				lincs	LSM-23684;	;formula	C17H12FN3O2
chebi:93566				6-fluoro-3-pyridinecarboxylic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		C22H14FN3O3S	419.430	C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CN=C(C=C4)F	CUSXHGAVGIBTFT-UHFFFAOYSA-N	InChI=1S/C22H14FN3O3S/c23-19-11-10-16(14-24-19)21(27)28-12-3-4-13-30-22-26-25-20(29-22)18-9-5-7-15-6-1-2-8-17(15)18/h1-2,5-11,14H,12-13H2				lincs	LSM-4006;	;formula	C22H14FN3O3S
chebi:71073				N-hexadecanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		1-O-beta-D-glucosyl-N-hexadecanoyl-4-hydroxy-15-methylhexadecasphinganine	704.03000	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	InChI=1S/C39H77NO9/c1-4-5-6-7-8-9-10-11-12-13-18-21-24-27-34(43)40-31(29-48-39-38(47)37(46)36(45)33(28-41)49-39)35(44)32(42)26-23-20-17-15-14-16-19-22-25-30(2)3/h30-33,35-39,41-42,44-47H,4-29H2,1-3H3,(H,40,43)/t31-,32+,33+,35-,36+,37-,38+,39+/m0/s1	GIRZIQWOUDNHQB-XQYXTQRKSA-N	C39H77NO9		chebi:70814		formula	C39H77NO9
chebi:36275				HETE		hydroxyeicosatetraenoic acids	hydroxyeicosatetraenoic acid	HETEs		chebi:26208	chebi:27283	chebi:53339	chebi:24654	chebi:23899		pmid	12681244	17640979	11123211;	;formula	
chebi:23736				4,5-dihydrocortisone		[H][C@@]12CCC3CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO	dihydrocortisone	YCLWEYIBFOLMEM-AGIMVQGUSA-N	362.45990	C21H30O5	InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12?,14-,15-,18+,19-,20-,21-/m0/s1		chebi:47787	chebi:36885	chebi:47788		beilstein	4206949;	;reaxys	4206949;	;formula	C21H30O5
chebi:160				D-erythro-isocitric acid		3-carboxy-2,3-dideoxy-D-erythro-pentaric acid	ODBLHEXUDAPZAU-OKKQSCSOSA-N	C6H8O7	(1S,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid	InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m0/s1	192.12352	O[C@@H]([C@H](CC(O)=O)C(O)=O)C(O)=O	D-erythro-Isocitric acid		chebi:30887		cas	30810-51-6;	;beilstein	1727946;	;kegg	C04617;	;reaxys	1727946;	;formula	C6H8O7
chebi:69937				Lansine		Clausine I	COc1ccc2[nH]c3cc(O)c(C=O)cc3c2c1	241.24200	INFFNJXOAJWVCS-UHFFFAOYSA-N	2-Hydroxy-6-methoxy-9H-carbazole-3-carbaldehyde	C14H11NO3	InChI=1S/C14H11NO3/c1-18-9-2-3-12-11(5-9)10-4-8(7-16)14(17)6-13(10)15-12/h2-7,15,17H,1H3				pmid	21302964;	;formula	C14H11NO3
chebi:69760				7-epi-Euonymine		C38H47NO18	805.77570	PBFGAFDJVQAMRS-QMRZIDFJSA-N	InChI=1S/C38H47NO18/c1-16-17(2)33(46)56-30-28(52-20(5)42)32(55-23(8)45)37(15-49-18(3)40)31(54-22(7)44)27(51-19(4)41)25-29(53-21(6)43)38(37,36(30,10)48)57-35(25,9)14-50-34(47)24-12-11-13-39-26(16)24/h11-13,16-17,25,27-32,48H,14-15H2,1-10H3/t16-,17-,25+,27-,28-,29+,30-,31+,32-,35-,36-,37-,38-/m0/s1	[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@@]3([H])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O		chebi:37668		pmid	21634414;	;formula	C38H47NO18
chebi:29599				gibberellin A51		GA51	InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18+,19-/m1/s1	Gibberellin A51	HHDWSDSMWJQURA-MHKXYFPYSA-N	3beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid	C19H24O5	[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)C[C@@H](O)C[C@@]31OC2=O	332.39090	(1R,2R,5R,8R,9S,10R,11R,13R)-13-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid		chebi:20858	chebi:25000	chebi:38305		cas	56978-14-4;	;kegg	C11865;	;formula	C19H24O5;	;lipid_maps_instance	LMPR0104170022;	;beilstein	4551965;	;knapsack	C00000051
chebi:67668				Xerophilusin J		[H][C@]12CC[C@@]3([H])[C@@]45C(O)O[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@@H]1O)C(=O)C2=C	422.46880	InChI=1S/C22H30O8/c1-9-11-5-6-12-20-13(29-10(2)23)7-8-19(3,4)14(20)17(26)22(28,30-18(20)27)21(12,15(9)24)16(11)25/h11-14,16-18,25-28H,1,5-8H2,2-4H3/t11-,12+,13+,14-,16-,17+,18?,20+,21+,22-/m1/s1	WASCTSNYBVCLTC-GOHJPJHGSA-N	C22H30O8				pmid	21534539;	;formula	C22H30O8
chebi:105452				2-[[5-(2-furanyl)-1,3,4-oxadiazol-2-yl]thio]-1-(1H-pyrrol-2-yl)ethanone		C1=CNC(=C1)C(=O)CSC2=NN=C(O2)C3=CC=CO3	InChI=1S/C12H9N3O3S/c16-9(8-3-1-5-13-8)7-19-12-15-14-11(18-12)10-4-2-6-17-10/h1-6,13H,7H2	CGBBFACQKKWJSA-UHFFFAOYSA-N	C12H9N3O3S	275.285		chebi:35683		lincs	LSM-16815;	;formula	C12H9N3O3S
chebi:110545				2-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		483.601	C27H37N3O5	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3	InChI=1S/C27H37N3O5/c1-19-14-30(15-21-9-7-6-8-10-21)20(2)17-35-24-13-22(28-26(31)18-33-4)11-12-23(24)27(32)29(3)16-25(19)34-5/h6-13,19-20,25H,14-18H2,1-5H3,(H,28,31)/t19-,20+,25+/m0/s1	RZEAXGTWPWCQSI-WZOHSFFVSA-N		chebi:24995		lincs	LSM-21992;	;formula	C27H37N3O5
chebi:88209				Sirius scarlet GG		VEZPAKWJFJTJJA-ZAGWXBKKSA-M	C15H16N3NaO5S	sodium 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonate	C.I. 40270	InChI=1S/C15H17N3O5S.Na/c1-9-6-11(16)14(23-3)8-12(9)18-17-10-4-5-13(22-2)15(7-10)24(19,20)21;/h4-8H,16H2,1-3H3,(H,19,20,21);/q;+1/p-1/b18-17+;	Direct red 76	C1(=CC(=C(C=C1OC)/N=N/C2=CC(=C(C=C2)OC)S([O-])(=O)=O)C)N.[Na+]	Sirius supra scarlet GG	373.361	Durazol scarlet 2G	Solantine scarlet G	Sodium 5-((4-amino-5-methoxy-o-tolyl)azo)-2-methoxybenzenesulphonate				cas	1937-40-2;	;pmid	5855801;	;formula	C15H16N3NaO5S
chebi:8772		chebi:45355		raloxifene		C28H27NO4S	raloxifene	473.585	Raloxifene	[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-piperidin-1-ylethoxy)phenyl]methanone	GZUITABIAKMVPG-UHFFFAOYSA-N	raloxifenum	(2-(4-Hydroxyphenyl)-6-hydroxybenzo(b)thien-3-yl)(4-(2-(1-piperidinyl)ethoxy)phenyl)methanone	InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2	S1C(=C(C2=C1C=C(O)C=C2)C(=O)C3=CC=C(OCCN4CCCCC4)C=C3)C5=CC=C(O)C=C5	LY 139481	raloxifeno		chebi:76224		wikipedia	Raloxifene;	;cas	84449-90-1;	;pdbechem	RAL;	;kegg	C07228	D08465;	;formula	C28H27NO4S;	;patent	US4418068	EP62503;	;beilstein	4890356;	;drugbank	DB00481;	;lincs	LSM-3425
chebi:106777				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylmethanesulfonamide		InChI=1S/C25H43N3O6S/c1-18-15-28(19(2)17-29)25(30)22-14-21(26(4)5)11-12-23(22)34-20(3)10-8-9-13-33-24(18)16-27(6)35(7,31)32/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19+,20+,24+/m0/s1	513.692	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C	ORDOAKKGIRZCMJ-UECWXEIQSA-N	C25H43N3O6S		chebi:24995		lincs	LSM-18132;	;formula	C25H43N3O6S
chebi:85786				aminopyrrolnitrin		227.09000	2-chloro-6-(4-chloro-1H-pyrrol-3-yl)aniline	InChI=1S/C10H8Cl2N2/c11-8-3-1-2-6(10(8)13)7-4-14-5-9(7)12/h1-5,14H,13H2	aminopyrrolnitrin	WB 2838	C10H8Cl2N2	WB-2838	Nc1c(Cl)cccc1-c1c[nH]cc1Cl	3-chloro-4-(2-amino-3-chlorophenyl)pyrrole	RWAXAHFFXZKMPA-UHFFFAOYSA-N				cas	16386-65-5;	;reaxys	475715;	;formula	C10H8Cl2N2;	;pmid	16150698	8226310	21507634
chebi:73962				(5S)-5-(carboxymethyl)-L-proline(1-)		(2S,5S)-5-carboxymethylproline(1-)	(2S,5S)-5-(carboxylatomethyl)pyrrolidinium-2-carboxylate	LIZWYFXJOOUDNV-WHFBIAKZSA-M	[O-]C(=O)C[C@@H]1CC[C@H]([NH2+]1)C([O-])=O	172.15860	C7H10NO4	InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m0/s1	(2S,5S)-5-carboxymethylproline		chebi:33558		formula	C7H10NO4
chebi:8918				Rutacridone epoxide		Rutacridone epoxide	YXQGLAPCZDYVLL-UHFFFAOYSA-N	InChI=1S/C19H17NO4/c1-19(9-23-19)15-7-11-14(24-15)8-13(21)16-17(11)20(2)12-6-4-3-5-10(12)18(16)22/h3-6,8,15,21H,7,9H2,1-2H3	C19H17NO4	Cn1c2ccccc2c(=O)c2c(O)cc3OC(Cc3c12)C1(C)CO1	323.343				cas	77996-03-3;	;kegg	C10739;	;knapsack	C00002197;	;formula	C19H17NO4
chebi:79089				ceric oxide		ceric dioxide	cerium(4+) oxide	172.11500	CeO2	dioxocerium	ceria	InChI=1S/Ce.2O	CETPSERCERDGAM-UHFFFAOYSA-N	cerium dioxide	O=[Ce]=O	cerium(IV)dioxide	cerium(IV) oxide				wikipedia	Cerium(IV)_oxide;	;formula	CeO2;	;cas	1306-38-3;	;patent	US2564241;	;pmid	24300997	21787599;	;reaxys	11323272	23048445
chebi:66021				hookerianamide I		20(N-methylamino)-3beta-(N-methylbenzamido)-5alpha-pregnane	450.69900	NISGMKNSSUMSSN-IBWRYCSWSA-N	[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)NC)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)N(C)C(=O)c1ccccc1	N-methyl-N-[(3beta,5alpha,20S)-20-(methylamino)pregnan-3-yl]benzamide	InChI=1S/C30H46N2O/c1-20(31-4)25-13-14-26-24-12-11-22-19-23(32(5)28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27,31H,11-19H2,1-5H3/t20-,22-,23-,24-,25+,26-,27-,29-,30+/m0/s1	C30H46N2O		chebi:22702		pmid	17827771;	;formula	C30H46N2O;	;reaxys	18885921
chebi:5032				ferrocyanide		Hexazyanoferrat(II)	Hexacyanoferrate II	[Fe(CN)6](4-)	InChI=1S/6CN.Fe/c6*1-2;/q;;;;;;-4	C6FeN6	Hexacyanoferrate(II)	hexacyanoferrate(4-)	211.94964	ORXDSIPBTFAEKJ-UHFFFAOYSA-N	hexacyanidoferrate(II)	hexacyanidoferrate(4-)	Ferrocyanide	N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N				pdbechem	FC6;	;kegg	C01913;	;formula	C6FeN6;	;gmelin	3974;	;cas	13408-63-4;	;molbase	203
chebi:57371				butyryl-CoA(4-)		CRFNGMNYKDXRTN-CITAKDKDSA-J	butanoyl-CoA	butyryl-coenzyme A(4-)	C25H38N7O17P3S	CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(butanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)	InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1	butanoyl-coenzyme A(4-)	butyryl-coenzyme A tetraanion	833.59200		chebi:58342		formula	C25H38N7O17P3S
chebi:46144				(1S)-1-amino-2-(1H-indol-3-yl)ethanol		(1S)-1-amino-2-(1H-indol-3-yl)ethanol	(1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL	WNWJSYYPDDQIQV-JTQLQIEISA-N	C10H12N2O	InChI=1S/C10H12N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5,11H2/t10-/m0/s1	176.21516	N[C@@H](O)Cc1c[nH]c2ccccc12				drugbank	DB08649;	;pdbechem	TSC;	;formula	C10H12N2O
chebi:78246				oxythiamine chloride		C12H16ClN3O2S	RNUAEUWXRHCGKX-UHFFFAOYSA-N	4-Hydroxythiamine	5-(2-hydroxyethyl)-4-methyl-3-[(2-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)methyl]-1,3-thiazol-3-ium chloride	InChI=1S/C12H15N3O2S.ClH/c1-8-11(3-4-16)18-7-15(8)6-10-5-13-9(2)14-12(10)17;/h5,7,16H,3-4,6H2,1-2H3;1H	oxythiamine	301.79200	[Cl-].Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1O	Hydroxythiamine				cas	582-36-5;	;pmid	647079	2631318	6373358	22066764	23890079	23804074	20449639	6640096	24252063	22398704	861313	6670222	6188276	3195135	4090356	16337684;	;formula	C12H16ClN3O2S;	;reaxys	5326755
chebi:122773				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C27H43N3O5/c1-6-7-26(31)28-22-8-9-23-24(14-22)35-18-20(3)30(16-21-10-12-34-13-11-21)15-19(2)25(33-5)17-29(4)27(23)32/h8-9,14,19-21,25H,6-7,10-13,15-18H2,1-5H3,(H,28,31)/t19-,20+,25-/m0/s1	NJXMLEPFNXRBQS-DFIYOIEZSA-N	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3CCOCC3)C)OC)C	C27H43N3O5	489.648		chebi:24995		lincs	LSM-34216;	;formula	C27H43N3O5
chebi:116937				5-tert-butyl-N-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-pyrazole-3-carboxamide		C23H24F2N4O3	CC(C)(C)C1=CC(=NN1)C(=O)NN=CC2=CC(=C(C=C2)OC)COC3=C(C=C(C=C3)F)F	InChI=1S/C23H24F2N4O3/c1-23(2,3)21-11-18(27-28-21)22(30)29-26-12-14-5-7-19(31-4)15(9-14)13-32-20-8-6-16(24)10-17(20)25/h5-12H,13H2,1-4H3,(H,27,28)(H,29,30)	XQONTDLMUPBAQO-UHFFFAOYSA-N	442.459		chebi:51683		lincs	LSM-28386;	;formula	C23H24F2N4O3
chebi:85212				omega-hydroxy fatty acyl-CoA		omega-hydroxy fatty acyl-coenzyme A		chebi:61902		
chebi:73072				O-linoleoylcarnitine		C25H45NO4	423.62910	3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-4-(trimethylammonio)butanoate	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	linoleylcarnitine	9cis,12cis-octadecadienoylcarnitine	(9Z,12Z)-octadeca-9,12-dienoylcarnitine	InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/b10-9-,13-12-	MJLXQSQYKZWZCB-UTJQPWESSA-N	3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-4-(trimethylazaniumyl)butanoate		chebi:33308	chebi:17387		pmid	23315938;	;formula	C25H45NO4
chebi:71866				phosphatidylethanolamine O-40:6 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	PE(O-40:6)	phosphatidylethanolamine(O-40:6)	778.0930	C45H80NO7P	PE O-40:6		chebi:68488		formula	C45H80NO7P
chebi:92930				N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxybenzenesulfonamide		InChI=1S/C16H13F6NO4S/c1-27-12-3-2-4-13(9-12)28(25,26)23-11-7-5-10(6-8-11)14(24,15(17,18)19)16(20,21)22/h2-9,23-24H,1H3	429.336	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O	C16H13F6NO4S	BAQORPODJXBEJX-UHFFFAOYSA-N		chebi:35358		lincs	LSM-3179;	;formula	C16H13F6NO4S
chebi:109009				N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-3-pyrrolidinecarboxamide		InChI=1S/C18H18N4O4S/c23-15-7-11(16(24)19-18-21-20-17(27-18)10-1-2-10)9-22(15)12-3-4-13-14(8-12)26-6-5-25-13/h3-4,8,10-11H,1-2,5-7,9H2,(H,19,21,24)	SQDCKOMKGRKKFQ-UHFFFAOYSA-N	C18H18N4O4S	386.427	C1CC1C2=NN=C(S2)NC(=O)C3CC(=O)N(C3)C4=CC5=C(C=C4)OCCO5				lincs	LSM-20407;	;formula	C18H18N4O4S
chebi:128867				N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylmethanesulfonamide		C18H28N2O4S	XIPGPWYGMVQVNH-JFIYKMOQSA-N	CCC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(C(C)C)S(=O)(=O)C	InChI=1S/C18H28N2O4S/c1-5-17(22)20-15(11-19(13(2)3)25(4,23)24)18(16(20)12-21)14-9-7-6-8-10-14/h6-10,13,15-16,18,21H,5,11-12H2,1-4H3/t15-,16-,18-/m1/s1	368.493				lincs	LSM-40419;	;formula	C18H28N2O4S
chebi:87405				[(S)-3-oxocyclohexyl]acetic acid		OC(=O)C[C@H]1CCCC(=O)C1	InChI=1S/C8H12O3/c9-7-3-1-2-6(4-7)5-8(10)11/h6H,1-5H2,(H,10,11)/t6-/m0/s1	RYTWPAUCABOYJP-LURJTMIESA-N	[(1S)-3-oxocyclohexyl]acetic acid	C8H12O3	156.17910		chebi:36132	chebi:35871		reaxys	7526225;	;formula	C8H12O3;	;pmid	17198383
chebi:95990				4-chloro-N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C22H32ClN5O5S/c1-16-12-27(17(2)14-29)22(30)5-4-10-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,11,16-17,21,29H,4-5,10,12-15H2,1-3H3/t16-,17-,21+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO	XRXVGTRBMNTJPS-LZJOCLMNSA-N	514.040	C22H32ClN5O5S		chebi:24995		lincs	LSM-7369;	;formula	C22H32ClN5O5S
chebi:98677				1-[(4R,7S,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		ZWMNFEZEGHFZOH-UNVFRBQDSA-N	C29H38N4O5	522.637	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4	InChI=1S/C29H38N4O5/c1-19-16-33(27(34)14-21-10-11-21)20(2)18-38-25-13-12-23(31-29(36)30-22-8-6-5-7-9-22)15-24(25)28(35)32(3)17-26(19)37-4/h5-9,12-13,15,19-21,26H,10-11,14,16-18H2,1-4H3,(H2,30,31,36)/t19-,20+,26-/m0/s1		chebi:24995		lincs	LSM-10056;	;formula	C29H38N4O5
chebi:4734				5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfate		379.457	C16H17N3O4S2	E3040 sulfate	LPZDTQCWCMPFND-UHFFFAOYSA-N	InChI=1S/C16H17N3O4S2/c1-9-12(7-11-5-4-6-18-8-11)13-15(24-16(17-3)19-13)10(2)14(9)23-25(20,21)22/h4-6,8H,7H2,1-3H3,(H,17,19)(H,20,21,22)	CNc1nc2c(Cc3cccnc3)c(C)c(OS(O)(=O)=O)c(C)c2s1		chebi:37839		kegg	C11594;	;formula	C16H17N3O4S2
chebi:81326				Gambiriin A2		580.53610	C30H28O12	O[C@@H](Cc1c(O)cc(O)cc1O)[C@H](c1ccc(O)c(O)c1)c1c(O)cc(O)c2C[C@H](O)[C@@H](Oc12)c1ccc(O)c(O)c1	InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-24(39)27(12-1-3-17(32)22(37)5-12)28-25(40)11-21(36)16-10-26(41)29(42-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24,26-27,29,31-41H,9-10H2/t24-,26-,27-,29-/m0/s1	AAOPKIFUFWCDQZ-CXXWFMJBSA-N				kegg	C17773;	;formula	C30H28O12
chebi:123361				5-[(3-methylanilino)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione		CC1=CC(=CC=C1)NC=C2C(=O)NC(=O)N(C2=O)C3=CC=CC=C3C	C19H17N3O3	335.357	InChI=1S/C19H17N3O3/c1-12-6-5-8-14(10-12)20-11-15-17(23)21-19(25)22(18(15)24)16-9-4-3-7-13(16)2/h3-11,20H,1-2H3,(H,21,23,25)	PYUSZIKCGINRMK-UHFFFAOYSA-N				lincs	LSM-34803;	;formula	C19H17N3O3
chebi:102744				N-[(1S,3R,4aR,9aS)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C28H32N2O8	524.563	InChI=1S/C28H32N2O8/c31-14-25-27-21(20-10-18(2-4-22(20)38-27)30-28(33)17-5-7-34-8-6-17)11-19(37-25)12-26(32)29-13-16-1-3-23-24(9-16)36-15-35-23/h1-4,9-10,17,19,21,25,27,31H,5-8,11-15H2,(H,29,32)(H,30,33)/t19-,21-,25+,27+/m1/s1	MOISLORHFJLABX-FALQBERWSA-N	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC6=C(C=C5)OCO6				lincs	LSM-14090;	;formula	C28H32N2O8
chebi:99096				N-[(2S,3R,6S)-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(3-pyridinyl)acetamide		402.491	CN(C)CC1=CN(N=N1)CC[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)CC3=CN=CC=C3	C20H30N6O3	NKPFHNDONDWVBL-IPMKNSEASA-N	InChI=1S/C20H30N6O3/c1-25(2)12-16-13-26(24-23-16)9-7-17-5-6-18(19(14-27)29-17)22-20(28)10-15-4-3-8-21-11-15/h3-4,8,11,13,17-19,27H,5-7,9-10,12,14H2,1-2H3,(H,22,28)/t17-,18+,19+/m0/s1				lincs	LSM-10475;	;formula	C20H30N6O3
chebi:67446				ananolignan I		XGDOIOYKMDUTAI-OERBGBPFSA-N	C29H36O10	CCCC(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2-c2c1cc1OCOc1c2OC	544.59010	(5R,6S,7R,8R)-5-acetoxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl butyrate	InChI=1S/C29H36O10/c1-9-10-21(31)39-25-15(3)14(2)24(38-16(4)30)17-11-19(32-5)26(33-6)28(34-7)22(17)23-18(25)12-20-27(29(23)35-8)37-13-36-20/h11-12,14-15,24-25H,9-10,13H2,1-8H3/t14-,15+,24+,25+/m0/s1		chebi:35618	chebi:47622	chebi:50477		pmid	21381710;	;formula	C29H36O10;	;reaxys	21534264
chebi:122618				N-[(5R,6R,9S)-8-[cyclobutyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide		LEDDEFHCQXBYIL-DGGJZMOXSA-N	InChI=1S/C26H34N4O6/c1-16-13-30(25(32)18-6-5-7-18)17(2)15-35-22-12-19(28-24(31)21-10-11-27-36-21)8-9-20(22)26(33)29(3)14-23(16)34-4/h8-12,16-18,23H,5-7,13-15H2,1-4H3,(H,28,31)/t16-,17+,23+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CCC4	C26H34N4O6	498.572		chebi:24995		lincs	LSM-34061;	;formula	C26H34N4O6
chebi:38468				indol-3-yl carboxylic acid anion		indol-3-yl carboxylic acid anions		chebi:35757		
chebi:115825				N-[(5R,6R,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=CC=C3F)C)OC)C	DGGJSEMSEUAJQA-RRQZXNHTSA-N	InChI=1S/C27H36FN3O4/c1-6-26(32)29-21-11-12-22-24(13-21)35-17-19(3)31(15-20-9-7-8-10-23(20)28)14-18(2)25(34-5)16-30(4)27(22)33/h7-13,18-19,25H,6,14-17H2,1-5H3,(H,29,32)/t18-,19-,25+/m1/s1	C27H36FN3O4	485.592		chebi:24995		lincs	LSM-27282;	;formula	C27H36FN3O4
chebi:104507				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C	C21H35N3O5S	InChI=1S/C21H35N3O5S/c1-7-10-24-12-15(2)20(28-5)13-23(4)21(25)18-11-17(22-30(6,26)27)8-9-19(18)29-14-16(24)3/h8-9,11,15-16,20,22H,7,10,12-14H2,1-6H3/t15-,16+,20+/m0/s1	441.587	GJWLNKOJEVXCCA-RZQQEMMASA-N		chebi:24995		lincs	LSM-15871;	;formula	C21H35N3O5S
chebi:83486				2',2'-difluoro-2'-deoxyuridine		FIRDBEQIJQERSE-WETFRILZSA-N	InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7?/m1/s1	OC[C@H]1OC(n2ccc(=O)[nH]c2=O)C(F)(F)[C@@H]1O	C9H10F2N2O5	2'-deoxy-2',2'-difluorouridine	264.18290		chebi:19255		reaxys	5347002	17065054;	;formula	C9H10F2N2O5
chebi:122902				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		C30H33N3O6	InChI=1S/C30H33N3O6/c1-18(19-6-4-3-5-7-19)31-28(35)16-23-15-25-24-14-21(10-13-26(24)39-29(25)27(17-34)38-23)33-30(36)32-20-8-11-22(37-2)12-9-20/h3-14,18,23,25,27,29,34H,15-17H2,1-2H3,(H,31,35)(H2,32,33,36)/t18-,23-,25+,27+,29-/m0/s1	531.601	HXJPIEDLBOYUCY-BANPNDNXSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)OC				lincs	LSM-34345;	;formula	C30H33N3O6
chebi:8809				Resiniferatoxin		InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-28(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-25(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)15-26-11-12-27(38)16-29(26)42-5/h6-14,16,23,28,30,33,38,41H,1,15,17-20H2,2-5H3/t23-,28+,30-,33-,34-,35-,36?,37-/m1/s1	Resiniferatoxin	COc1cc(O)ccc1CC(=O)OCC1=C[C@H]2[C@H]3OC4(Cc5ccccc5)O[C@]3(C[C@@H](C)[C@]2(O4)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1)C(C)=C	RTX	C37H40O9	628.710	OYWHJFQVSOUQSF-PKRQWDGKSA-N				cas	57444-62-9;	;kegg	C09179;	;knapsack	C00003478;	;formula	C37H40O9
chebi:98315				LSM-9694		InChI=1S/C23H29N5O3/c1-25-9-11-26(12-10-25)23(31)21-17(15-29)19-14-27-18(3-2-4-20(27)30)22(21)28(19)13-16-5-7-24-8-6-16/h2-8,17,19,21-22,29H,9-15H2,1H3/t17-,19-,21+,22+/m0/s1	CN1CCN(CC1)C(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@H]2N3CC5=CC=NC=C5)CO	BSTTWZJBQFNDNI-HVJHZFLKSA-N	423.509	C23H29N5O3		chebi:46770		lincs	LSM-9694;	;formula	C23H29N5O3
chebi:10216				cedr-8-ene		(-)-alpha-cedrene	(1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.0(1,5)]undec-8-ene	[3R-(3alpha,3abeta,7beta,8aalpha)]-2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene	cedr-8-ene	InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1	[H][C@@]12CC[C@@H](C)[C@@]11CC=C(C)[C@H](C1)C2(C)C	IRAQOCYXUMOFCW-OSFYFWSMSA-N	alpha-cedrene	C15H24	204.35106				beilstein	2207578	3196861;	;kegg	C09630;	;metacyc	CPD-8776;	;formula	C15H24;	;cas	469-61-4;	;patent	US5302522;	;pmid	16348930	20175559	20201526;	;knapsack	C00003111;	;reaxys	2207578
chebi:133323				10,11-dihydro-20-trihydroxy-leukotriene B4(1-)		C([C@H](CC/C=C/C=C\\[C@H](CCCC([O-])=O)O)O)/C=C\\CCCCC(O)(O)O	InChI=1S/C20H34O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-15-19(23)24/h2-4,6,8,13,17-18,21-22,25-27H,1,5,7,9-12,14-16H2,(H,23,24)/p-1/b4-3+,6-2-,13-8-/t17-,18-/m1/s1	LSVHZFZMMXHHBS-YEFXUWHISA-M	385.473	C20H33O7	(5R,12R,20,20,20)-pentahydroxy-(6Z,8E,14Z)-icosatrienoate(1-)	10,11-dihydro-20-trihydroxy-leukotriene B4		chebi:62937		formula	C20H33O7
chebi:62242				trans-oct-2-enoyl-CoA(4-)		InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b9-8+/t18-,22-,23-,24+,28-/m1/s1	trans-2-octenoyl-coenzyme A(4-)	trans-2,3-didehydroacyl-CoA (C8)(4-)	CCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(2E)-octenoyl-CoA	(2E)-octenoyl-coenzyme A(4-)	887.68300	C29H44N7O17P3S	CPSDNAXXKWVYIY-NTLMCJQISA-J	trans-oct-2-enoyl-coenzyme A(4-)	(2E)-octenoyl-CoA(4-)		chebi:90546	chebi:58856		formula	C29H44N7O17P3S
chebi:81595				Palustradienal		286.45160	InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-14,18H,5-11H2,1-4H3/t18-,19-,20+/m0/s1	C20H30O	MDWQSNIQXHNTCK-SLFFLAALSA-N	CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@@](C)(C=O)[C@@H]1CC2				kegg	C18220;	;formula	C20H30O
chebi:83922				(R)-fenbuconazole		(2R)-4-(4-chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butanenitrile	RQDJADAKIFFEKQ-IBGZPJMESA-N	Clc1ccc(CC[C@@](Cn2cncn2)(C#N)c2ccccc2)cc1	C19H17ClN4	336.81800	InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2/t19-/m0/s1		chebi:83920		formula	C19H17ClN4
chebi:58702				phosphonatoenolpyruvate		C3H2O6P	DTBNBXWJWCWCIK-UHFFFAOYSA-K	165.01810	[O-]C(=O)C(=C)OP([O-])([O-])=O	phosphonatoenolpyruvate(3-)	InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-3	2-(phosphonoatooxy)prop-2-enoate	phosphoenolpyruvate		chebi:35757		beilstein	3951723;	;gmelin	486447;	;formula	C3H2O6P
chebi:69542				(+)-isolariciresinol		(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol	COc1cc(ccc1O)[C@@H]1[C@@H](CO)[C@H](CO)Cc2cc(OC)c(O)cc12	C20H24O6	360.40100	1,2,3,4-tetrahydro-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-naphthalenedimethanol	InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1	OGFXBIXJCWAUCH-KPHUOKFYSA-N		chebi:15734	chebi:25235		cas	548-29-8;	;reaxys	2019804;	;formula	C20H24O6;	;pmid	21973054	21138310
chebi:84246				4-hydroxy-6-heptylpyran-2-one		InChI=1S/C12H18O3/c1-2-3-4-5-6-7-11-8-10(13)9-12(14)15-11/h8-9,13H,2-7H2,1H3	6-heptyl-4-hydroxy-2H-pyran-2-one	C12H18O3	210.26950	DYBQTVWGTMHKLN-UHFFFAOYSA-N	4-hydroxy-6-heptylpyran-2-one	CCCCCCCc1cc(O)cc(=O)o1		chebi:75885		reaxys	160002;	;formula	C12H18O3;	;pmid	15286723
chebi:39346				esfenvalerate		InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m1/s1	CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1	(S)-cyano(3-phenoxyphenyl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate	Fenvalerate (S,S)-isomer	419.89982	NYPJDWWKZLNGGM-RPWUZVMVSA-N	C25H22ClNO3		chebi:5014		beilstein	4275674;	;cas	66230-04-4;	;kegg	C18147;	;formula	C25H22ClNO3
chebi:124003				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		C32H43F3N4O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	InChI=1S/C32H43F3N4O5/c1-22-18-39(23(2)21-40)31(42)17-25-16-27(36-30(41)10-11-38-12-14-43-15-13-38)8-9-28(25)44-29(22)20-37(3)19-24-4-6-26(7-5-24)32(33,34)35/h4-9,16,22-23,29,40H,10-15,17-21H2,1-3H3,(H,36,41)/t22-,23+,29-/m0/s1	620.704	VDKWAALVTQXHLB-CTWZREHQSA-N				lincs	LSM-35445;	;formula	C32H43F3N4O5
chebi:47962				aldehydo-D-galacturonic acid		(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid	aldehydo-D-galacturonic acid	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1	194.13940	C6H10O7	[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O	D-galacturonic acid	IAJILQKETJEXLJ-RSJOWCBRSA-N		chebi:18024		beilstein	1727087;	;cas	685-73-4;	;gmelin	465146;	;formula	C6H10O7
chebi:73404				Arg-Thr-Cys-Cys		481.59100	C16H31N7O6S2	R-T-C-C	FXWALQSAZZPDOT-NMUGVGKYSA-N	InChI=1S/C16H31N7O6S2/c1-7(24)11(23-12(25)8(17)3-2-4-20-16(18)19)14(27)21-9(5-30)13(26)22-10(6-31)15(28)29/h7-11,24,30-31H,2-6,17H2,1H3,(H,21,27)(H,22,26)(H,23,25)(H,28,29)(H4,18,19,20)/t7-,8+,9+,10+,11+/m1/s1	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(O)=O	L-arginyl-L-threonyl-L-cysteinyl-L-cysteine	L-Arg-L-Thr-L-Cys-L-Cys	RTCC		chebi:48030		formula	C16H31N7O6S2
chebi:44612				3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide		InChI=1S/C16H28N2O3/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14-10-11-17-16(14)21/h14H,2-12H2,1H3,(H,17,21)(H,18,20)/t14-/m0/s1	C16H28N2O3	[H][C@@]1(CCNC1=O)NC(=O)CC(=O)CCCCCCCCC	296.40510	3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide	VEYZCVBECUYIJZ-AWEZNQCLSA-N		chebi:74223		beilstein	10471648;	;drugbank	DB08323;	;pmid	17400249;	;formula	C16H28N2O3;	;pdb	2NTF
chebi:125824				(8S,9R,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		DPVYQVLSTSPGBR-JCYYIGJDSA-N	C1CCN2[C@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5	InChI=1S/C29H29FN4O2/c30-24-6-3-7-25(17-24)32-29(36)33-15-1-2-16-34-26(19-33)28(27(34)20-35)23-12-10-21(11-13-23)8-9-22-5-4-14-31-18-22/h3-7,10-14,17-18,26-28,35H,1-2,15-16,19-20H2,(H,32,36)/t26-,27-,28-/m1/s1	484.566	C29H29FN4O2				lincs	LSM-37392;	;formula	C29H29FN4O2
chebi:119335				LSM-30784		C30H34N2O5	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OC4=CC=CC=C4)[C@H](C)CO	FCGPHHIJUXAVKG-PFPZSTESSA-N	502.602	InChI=1S/C30H34N2O5/c1-21-17-32(22(2)19-33)29(34)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-36-28(21)18-31(3)30(35)37-24-12-5-4-6-13-24/h4-16,21-22,28,33H,17-20H2,1-3H3/t21-,22+,28+/m0/s1		chebi:35618		lincs	LSM-30784;	;formula	C30H34N2O5
chebi:73909				Gly-Lys		NCCCC[C@H](NC(=O)CN)C(O)=O	glycyl-L-lysine	IKAIKUBBJHFNBZ-LURJTMIESA-N	C8H17N3O3	glycyllysine	Glycyl-Lysine	GK	Gly-L-Lys	203.23890	InChI=1S/C8H17N3O3/c9-4-2-1-3-6(8(13)14)11-7(12)5-10/h6H,1-5,9-10H2,(H,11,12)(H,13,14)/t6-/m0/s1		chebi:46761		cas	997-62-6;	;hmdb	HMDB28846;	;reaxys	1727113;	;formula	C8H17N3O3
chebi:130672				1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		InChI=1S/C36H48N4O7S/c1-25-14-17-31(18-15-25)48(44,45)39(5)23-34-26(2)22-40(27(3)24-41)35(42)32-21-30(38-36(43)37-29-12-7-6-8-13-29)16-19-33(32)47-28(4)11-9-10-20-46-34/h6-8,12-19,21,26-28,34,41H,9-11,20,22-24H2,1-5H3,(H2,37,38,43)/t26-,27-,28+,34-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)C	NUFPJBMQCUUNGC-OAGJSAJJSA-N	680.856	C36H48N4O7S		chebi:24995		lincs	LSM-42221;	;formula	C36H48N4O7S
chebi:125491				4-bromo-3-(carboxymethoxy)-5-[4-[[oxo(3-pyridinyl)methyl]amino]phenyl]-2-thiophenecarboxylic acid		C19H13BrN2O6S	C1=CC(=CN=C1)C(=O)NC2=CC=C(C=C2)C3=C(C(=C(S3)C(=O)O)OCC(=O)O)Br	InChI=1S/C19H13BrN2O6S/c20-14-15(28-9-13(23)24)17(19(26)27)29-16(14)10-3-5-12(6-4-10)22-18(25)11-2-1-7-21-8-11/h1-8H,9H2,(H,22,25)(H,23,24)(H,26,27)	PTBNMQSAVVUNTG-UHFFFAOYSA-N	477.287				lincs	LSM-36991;	;formula	C19H13BrN2O6S
chebi:92555				N-[[4-[[(4-amino-2-quinazolinyl)amino]methyl]cyclohexyl]methyl]-1-naphthalenesulfonamide		InChI=1S/C26H29N5O2S/c27-25-22-9-3-4-10-23(22)30-26(31-25)28-16-18-12-14-19(15-13-18)17-29-34(32,33)24-11-5-7-20-6-1-2-8-21(20)24/h1-11,18-19,29H,12-17H2,(H3,27,28,30,31)	C1CC(CCC1CNC2=NC3=CC=CC=C3C(=N2)N)CNS(=O)(=O)C4=CC=CC5=CC=CC=C54	475.608	UULIGRNKXHCLQN-UHFFFAOYSA-N	C26H29N5O2S				lincs	LSM-2692;	;formula	C26H29N5O2S
chebi:101820				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide		LOZCXWBJFMLABO-OKYOBFRVSA-N	C1CCC(CC1)CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3CCC(F)(F)F)O	C21H35F3N2O4	InChI=1S/C21H35F3N2O4/c22-21(23,24)8-9-26-12-16(27)13-29-14-19-18(26)7-6-17(30-19)10-20(28)25-11-15-4-2-1-3-5-15/h15-19,27H,1-14H2,(H,25,28)/t16-,17-,18+,19-/m0/s1	436.510				lincs	LSM-13182;	;formula	C21H35F3N2O4
chebi:33808				galacturonic acids				chebi:24592		formula	
chebi:27851		chebi:25507		keto-neuraminic acid		(4S,5R,6R,7S,8R)-5-amino-4,6,7,8,9-pentahydroxy-2-oxononanoic acid	C9H17NO8	InChI=1S/C9H17NO8/c10-6(3(12)1-4(13)9(17)18)8(16)7(15)5(14)2-11/h3,5-8,11-12,14-16H,1-2,10H2,(H,17,18)/t3-,5+,6+,7+,8+/m0/s1	BQINXKOTJQCISL-GRCPKETISA-N	N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO	267.23322		chebi:49018		beilstein	1714200;	;reaxys	1714200;	;formula	C9H17NO8
chebi:99933				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[oxo-(propan-2-ylamino)methyl]amino]ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide		JVYCUASVIANWPE-FGTMMUONSA-N	InChI=1S/C20H38N4O4/c1-15(2)22-20(27)21-10-8-16-6-7-17(18(14-25)28-16)23-19(26)9-13-24-11-4-3-5-12-24/h15-18,25H,3-14H2,1-2H3,(H,23,26)(H2,21,22,27)/t16-,17+,18-/m1/s1	398.541	CC(C)NC(=O)NCC[C@H]1CC[C@@H]([C@H](O1)CO)NC(=O)CCN2CCCCC2	C20H38N4O4				lincs	LSM-11312;	;formula	C20H38N4O4
chebi:100850				2-[(3R,6aR,8S,10aR)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide		C25H27Cl2FN2O5	NLZWENHPOORBAO-RZRCNZQPSA-N	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl	525.398	InChI=1S/C25H27Cl2FN2O5/c26-19-7-5-15(9-20(19)27)11-29-24(32)10-17-6-8-22-23(35-17)14-34-13-16(31)12-30(22)25(33)18-3-1-2-4-21(18)28/h1-5,7,9,16-17,22-23,31H,6,8,10-14H2,(H,29,32)/t16-,17+,22-,23+/m1/s1				lincs	LSM-12224;	;formula	C25H27Cl2FN2O5
chebi:9270				Steryl sulfate		328.469	InChI=1S/C17H28O4S/c18-22(19,20)21-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-17H,1-10H2,(H,18,19,20)	OS(=O)(=O)OC1CCC2C(CCC3C4CCCC4CCC23)C1	C17H28O4S	ULRQJNITUNNDBO-UHFFFAOYSA-N	Steryl sulfate		chebi:16158		kegg	C02195;	;formula	C17H28O4S
chebi:47847				2-(ethylidyneammonio)propan-2-ide		YHWYJHZOWRJJDD-UHFFFAOYSA-N	2-(ethylidyneazaniumyl)propan-2-ide	InChI=1S/C5H9N/c1-4-6-5(2)3/h1-3H3	C5H9N	83.13170	CC#[N+][C-](C)C				formula	C5H9N
chebi:98346				LSM-9725		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@@H](C)C(C)C)[C@H](C)CO	InChI=1S/C29H41N3O4/c1-19(2)22(5)30-29(35)31(6)16-27-20(3)15-32(21(4)17-33)28(34)26-14-10-9-13-25(26)24-12-8-7-11-23(24)18-36-27/h7-14,19-22,27,33H,15-18H2,1-6H3,(H,30,35)/t20-,21-,22+,27-/m1/s1	C29H41N3O4	RFSXMDVZFWHRJB-RRHHDSEZSA-N	495.655				lincs	LSM-9725;	;formula	C29H41N3O4
chebi:57952				sn-glycero-3-phosphoethanolamine zwitterion		[H][C@](O)(CO)COP([O-])(=O)OCC[NH3+]	JZNWSCPGTDBMEW-YFKPBYRVSA-N	2-ammonioethyl (2S)-2,3-dihydroxypropyl phosphate	C5H14NO6P	2-azaniumylethyl (2S)-2,3-dihydroxypropyl phosphate	InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1	sn-glycero-3-phosphoethanolamine	215.14150				formula	C5H14NO6P
chebi:34121				1-Palmitoyl-2-(5-keto-6-octendioyl)-sn-glycero-3-phosphatidylcholine		InChI=1S/C32H58NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31(37)41-26-29(27-43-45(39,40)42-25-24-33(2,3)4)44-32(38)21-18-19-28(34)22-23-30(35)36/h22-23,29H,5-21,24-27H2,1-4H3,(H-,35,36,39,40)/b23-22+	1-Palmitoyl-2-(5-keto-6-octendioyl)-sn-glycero-3-phosphatidylcholine	PEZXEQJZQAVYCZ-GHVJWSGMSA-N	C32H58NO11P	663.778	CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(=O)\\C=C\\C(O)=O		chebi:57643		kegg	C13900;	;formula	C32H58NO11P
chebi:126333				N-[[(3S,9R,10R)-16-benzamido-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		LFSFSXVVLAKPPY-UJFVLINRSA-N	C35H44N4O6	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26+,32+/m1/s1	616.748		chebi:24995		lincs	LSM-37899;	;formula	C35H44N4O6
chebi:10017				volemitol		OC[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H](O)CO	C7H16O7	InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4-,5-,6-/m1/s1	OXQKEKGBFMQTML-KVTDHHQDSA-N	D-glycero-D-manno-Heptitol	(2R,3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol	212.19770		chebi:46658		cas	488-38-0;	;kegg	C08260;	;knapsack	C00001175;	;pmid	5064267	9880360;	;formula	C7H16O7
chebi:130280				[(3aR,4S,9bS)-8-(1-cyclohexenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone		InChI=1S/C25H34N2O2/c1-26-22-12-11-19(17-7-3-2-4-8-17)15-21(22)24-20(23(26)16-28)13-14-27(24)25(29)18-9-5-6-10-18/h7,11-12,15,18,20,23-24,28H,2-6,8-10,13-14,16H2,1H3/t20-,23+,24-/m0/s1	394.551	CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CCCCC4)C(=O)C5CCCC5)CO	C25H34N2O2	ZEXPUDQWFJLGCR-ZTCOLXNVSA-N				lincs	LSM-41829;	;formula	C25H34N2O2
chebi:110459				N-[(1R,3S,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-methoxyacetamide		C26H30N2O6	InChI=1S/C26H30N2O6/c1-32-15-24(30)27-18-6-7-22-20(10-18)21-11-19(33-23(14-29)26(21)34-22)12-25(31)28-9-8-16-4-2-3-5-17(16)13-28/h2-7,10,19,21,23,26,29H,8-9,11-15H2,1H3,(H,27,30)/t19-,21-,23+,26+/m0/s1	466.527	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)N4CCC5=CC=CC=C5C4	HQMAMEQBJJAPDJ-UAHYIAQRSA-N				lincs	LSM-21906;	;formula	C26H30N2O6
chebi:128604				(6S,7S,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		338.444	InChI=1S/C21H26N2O2/c24-14-19-21(18-12-22-13-20(25)23(18)19)17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h8-11,15,18-19,21-22,24H,1-5,12-14H2/t18-,19-,21+/m1/s1	XPSHGEXNPFHUTP-SBHAEUEKSA-N	C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CNCC(=O)N4[C@@H]3CO	C21H26N2O2				lincs	LSM-40158;	;formula	C21H26N2O2
chebi:16095		chebi:9113	chebi:26647	chebi:15080		sepiapterin		C9H11N5O3	1-(2-amino-7,8-dihydro-4-hydroxypteridine-6-yl)-2-hydroxypropan-1-one	2-amino-6-lactoyl-7,8-dihydropteridin-4(3H)-one	VPVOXUSPXFPWBN-UHFFFAOYSA-N	CC(O)C(=O)C1=Nc2c(NC1)nc(N)[nH]c2=O	InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)	Sepiapterin	2-amino-6-(2-hydroxypropanoyl)-7,8-dihydropteridin-4(3H)-one	237.21554	sepiapterin				cas	17094-01-8;	;kegg	C00835;	;formula	C9H11N5O3
chebi:64447				(2-diazoniophenyl)arsonate		O[As]([O-])(=O)c1ccccc1[N+]#N	ortho-azobenzenearsonate	hydrogen (2-diazoniophenyl)arsonate	InChI=1S/C6H5AsN2O3/c8-9-6-4-2-1-3-5(6)7(10,11)12/h1-4H,(H-,10,11,12)	o-azobenzenearsonate	228.03710	C6H5AsN2O3	1-benzenediazonium-2-arsonate	phenyldiazonium-2-arsonate	(o-diazoniophenyl)arsonate	CUIBTWXAZHDHTN-UHFFFAOYSA-N				pmid	13912955;	;formula	C6H5AsN2O3
chebi:119504				2-fluoro-N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		WLIQRYRMKDXINK-CUVVAGTFSA-N	C29H29FN4O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO	InChI=1S/C29H29FN4O4/c1-19-16-34(20(2)18-35)29(37)24-14-22(9-8-21-10-12-31-13-11-21)15-32-27(24)38-26(19)17-33(3)28(36)23-6-4-5-7-25(23)30/h4-7,10-15,19-20,26,35H,16-18H2,1-3H3/t19-,20-,26+/m0/s1	516.564				lincs	LSM-30951;	;formula	C29H29FN4O4
chebi:108603				(3R,6R)-6-[(1R,3aS,7aR)-4-[2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol		C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](CCC3=C)O)C	416.637	FCKJYANJHNLEEP-SUUCIXNTSA-N	C27H44O3	InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/t19-,22+,23-,24+,25-,27-/m1/s1				lincs	LSM-19993;	;formula	C27H44O3
chebi:131447				2-aminobenzoylacetyl-CoA(4-)		C30H39N8O18P3S	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(C4=CC=CC=C4N)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	InChI=1S/C30H43N8O18P3S/c1-30(2,25(43)28(44)34-8-7-20(40)33-9-10-60-21(41)11-18(39)16-5-3-4-6-17(16)31)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h3-6,14-15,19,23-25,29,42-43H,7-13,31H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19-,23-,24-,25+,29-/m1/s1	OLOTULRNHWZRKJ-FUEUKBNZSA-J	2-aminobenzoylacetyl-CoA	924.662		chebi:58342		pmid	19788310;	;formula	C30H39N8O18P3S;	;metacyc	CPD-19113
chebi:16811		chebi:14590	chebi:25229	chebi:6829		methionine		alpha-amino-gamma-methylmercaptobutyric acid	Methionin	2-amino-4-(methylsulfanyl)butanoic acid	methionine	M	Methionine	2-Amino-4-(methylthio)butyric acid	metionina	Hmet	149.21238	2-amino-4-(methylthio)butanoic acid	C5H11NO2S	InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)	Met	FFEARJCKVFRZRR-UHFFFAOYSA-N	DL-Methionine	CSCCC(N)C(O)=O	Racemethionine		chebi:26834	chebi:33704		wikipedia	Methionine;	;beilstein	636185;	;kegg	C01733	D04983;	;gmelin	3117;	;formula	C5H11NO2S;	;um-bbd_compid	c0094;	;cas	59-51-8;	;pmid	2543976	16702333	22264337;	;reaxys	636185
chebi:116131				(5-bromo-2-thiophenyl)-[4-(3-phenylprop-2-enyl)-1-piperazinyl]methanone		C18H19BrN2OS	C1CN(CCN1CC=CC2=CC=CC=C2)C(=O)C3=CC=C(S3)Br	InChI=1S/C18H19BrN2OS/c19-17-9-8-16(23-17)18(22)21-13-11-20(12-14-21)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2	391.327	YUXOQMOFSAGSCF-UHFFFAOYSA-N				lincs	LSM-27587;	;formula	C18H19BrN2OS
chebi:82912				N-(2-furoyl)glycine		InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)	C7H7NO4	KSPQDMRTZZYQLM-UHFFFAOYSA-N	N-(furan-2-ylcarbonyl)glycine	O1C=CC=C1C(NCC(O)=O)=O	169.135		chebi:16180		hmdb	HMDB00439;	;pmid	4630229;	;formula	C7H7NO4
chebi:117578				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		OSBPWUGUGZAKLO-INZVZTLUSA-N	471.590	C26H37N3O5	InChI=1S/C26H37N3O5/c30-16-23-26-21(14-19(33-23)15-24(31)27-8-11-29-9-2-1-3-10-29)20-13-18(6-7-22(20)34-26)28-25(32)12-17-4-5-17/h6-7,13,17,19,21,23,26,30H,1-5,8-12,14-16H2,(H,27,31)(H,28,32)/t19-,21-,23-,26+/m1/s1	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5				lincs	LSM-29027;	;formula	C26H37N3O5
chebi:87800				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc		alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-alpha-D-galactosamine	1244.158	InChI=1S/C48H81N3O34/c1-11-24(59)31(66)35(70)45(74-11)84-40-33(68)26(61)16(6-52)79-47(40)82-38-22(50-14(4)57)43(77-18(8-54)28(38)63)73-10-20-30(65)37(21(42(72)76-20)49-13(3)56)81-44-23(51-15(5)58)39(29(64)19(9-55)78-44)83-48-41(34(69)27(62)17(7-53)80-48)85-46-36(71)32(67)25(60)12(2)75-46/h11-12,16-48,52-55,59-72H,6-10H2,1-5H3,(H,49,56)(H,50,57)(H,51,58)/t11-,12-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28+,29+,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41+,42-,43+,44-,45-,46-,47-,48-/m0/s1	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-galactopyranose	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->6)]-alpha-D-GalNAc	[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(C)=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(C)=O)NC(C)=O)O	Fucalpha1-2Galbeta1-3GlcNAcbeta1-3(Fucalpha1-2Galbeta1-3GlcNAcbeta1-6)GalNAcalpha	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-galactopyranose	C48H81N3O34	Fuca1-2Galb1-3GlcNAcb1-6(Fuca1-2Galb1-3GlcNAcb1-3)GalNAca	UQDQECDOBKKMEH-OGDUSIDRSA-N				pmid	25568069;	;formula	C48H81N3O34
chebi:121394				N-(3,4-dichlorophenyl)-2-[4-(4-methoxyphenyl)-1-oxo-2-phthalazinyl]acetamide		COC1=CC=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)CC(=O)NC4=CC(=C(C=C4)Cl)Cl	InChI=1S/C23H17Cl2N3O3/c1-31-16-9-6-14(7-10-16)22-17-4-2-3-5-18(17)23(30)28(27-22)13-21(29)26-15-8-11-19(24)20(25)12-15/h2-12H,13H2,1H3,(H,26,29)	QEGDHDNCNZIINM-UHFFFAOYSA-N	454.306	C23H17Cl2N3O3				lincs	LSM-32837;	;formula	C23H17Cl2N3O3
chebi:99393				LSM-10772		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)C5=CC=CC=C5N2C)[C@H](C)CO	C30H37N5O5S	NRKUZRFIJSCRHL-UZINWLIJSA-N	InChI=1S/C30H37N5O5S/c1-20-14-35(21(2)17-36)30(37)29-28(24-12-8-9-13-25(24)34(29)5)23-11-7-6-10-22(23)18-40-26(20)15-33(4)41(38,39)27-16-32(3)19-31-27/h6-13,16,19-21,26,36H,14-15,17-18H2,1-5H3/t20-,21+,26-/m0/s1	579.713		chebi:46867		lincs	LSM-10772;	;formula	C30H37N5O5S
chebi:17335		chebi:1919	chebi:20300	chebi:11950		4-O-beta-D-glucosyl-4-coumaric acid		3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid	326.29862	C15H18O8	LJFYQZQUAULRDF-TVKJYDDYSA-N	InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/t10-,12-,13+,14-,15-/m1/s1	3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylic acid	[H]C(=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(O)=O	4-O-[4-(2-carboxyvinyl)phenyl]-beta-D-glucopyranose		chebi:76170	chebi:24282		beilstein	6528358;	;kegg	C04415;	;formula	326.29862	C15H18O8
chebi:106160				N-[[(2S,3S)-8-(2-cyclopentylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-pyridinecarboxamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCC3)O[C@@H]1CN(C)C(=O)C4=CC=NC=C4)[C@@H](C)CO	OOKFQDXWWBGNFU-ZYLNGJIFSA-N	InChI=1S/C28H34N4O4/c1-19-16-32(20(2)18-33)28(35)24-14-22(9-8-21-6-4-5-7-21)15-30-26(24)36-25(19)17-31(3)27(34)23-10-12-29-13-11-23/h10-15,19-21,25,33H,4-7,16-18H2,1-3H3/t19-,20-,25+/m0/s1	490.595	C28H34N4O4		chebi:25529		lincs	LSM-17521;	;formula	C28H34N4O4
chebi:58547				N-hydroxy-L-tyrosinate		ON[C@@H](Cc1ccc(O)cc1)C([O-])=O	CNIUEVQJABPUIJ-QMMMGPOBSA-M	InChI=1S/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/p-1/t8-/m0/s1	C9H10NO4	N-hydroxy-L-tyrosinate	N-hydroxy-L-tyrosine	196.18000		chebi:59258		formula	C9H10NO4
chebi:122503				N-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide		497.584	LCEYSZSEEBOWFL-FUMQJTLXSA-N	InChI=1S/C27H35N3O6/c1-17-14-30(19(3)31)18(2)16-36-24-11-10-21(13-23(24)27(33)29(4)15-25(17)35-6)28-26(32)20-8-7-9-22(12-20)34-5/h7-13,17-18,25H,14-16H2,1-6H3,(H,28,32)/t17-,18+,25-/m1/s1	C27H35N3O6	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C		chebi:24995		lincs	LSM-33946;	;formula	C27H35N3O6
chebi:53416				poly(2-methacrylolyloxyethyltrimethylammonium chloride) macromolecule		2-(Trimethylammonio)ethyl methacrylate chloride homopolymer	poly(2-methacrylolyloxyethyltrimethylammonium chloride)	Polyquaternium 37	(C9H18ClNO2)n	PMETAC	poly[2-(methacryloyloxy)-N,N,N-trimethylethanaminium chloride]				cas	26161-33-1;	;formula	(C9H18ClNO2)n
chebi:58910				thyroxine sulfate(1-)		C15H10I4NO7S	QYXIJUZWSSQICT-UHFFFAOYSA-M	[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(OS([O-])(=O)=O)c(I)c2)c(I)c1)C([O-])=O	thyroxine sulfate	2-azaniumyl-3-{4-[3,5-diiodo-4-(sulfonatooxy)phenoxy]-3,5-diiodophenyl}propanoate	855.92500	InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)/p-1		chebi:60308	chebi:58958		formula	C15H10I4NO7S
chebi:99653				LSM-11032		InChI=1S/C19H21N3OS/c1-3-5-13-6-8-14(9-7-13)18-16(10-20)22(17(18)11-23)19-21-15(4-2)12-24-19/h3,5-9,12,16-18,23H,4,11H2,1-2H3/t16-,17+,18-/m1/s1	339.456	SLFKQKCTISPXPS-FGTMMUONSA-N	C19H21N3OS	CCC1=CSC(=N1)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C=CC)CO				lincs	LSM-11032;	;formula	C19H21N3OS
chebi:16062		chebi:57625	chebi:12479	chebi:7229	chebi:12583	chebi:21641		N-acyl-D-mannosamine		OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](NC([*])=O)C=O	N-Acyl-D-mannosamine	C7H12NO6R	an N-acyl-D-mannosamine	206.17330				kegg	C00625;	;formula	C7H12NO6R
chebi:37987				Cy3 dye		271.33580	[H]C(=CC([H])=C1Cc2ccccc2N1[*])C1=[N+]([*])c2ccccc2C1	C19H15N2R2				formula	C19H15N2R2
chebi:82890				N-acyltetradecasphingosine-1-phosphocholine		tetradecaceramide-1-phosphocholine	N-acyltetradecasphing-4-enine-1-phosphocholine	tetradecasphingomyelin	C20H40N2O6PR	CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O		chebi:64583		formula	C20H40N2O6PR
chebi:124115				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		389.489	DLUYSMSGKJYNFL-PJIJBLCYSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CNC)[C@H](C)CO	C21H31N3O4	InChI=1S/C21H31N3O4/c1-13-11-24(14(2)12-25)20(26)9-16-8-17(23-21(27)15-4-5-15)6-7-18(16)28-19(13)10-22-3/h6-8,13-15,19,22,25H,4-5,9-12H2,1-3H3,(H,23,27)/t13-,14-,19-/m1/s1				lincs	LSM-35557;	;formula	C21H31N3O4
chebi:28579		chebi:23936	chebi:10555		epsilon-caprolactam		Kaprolaktam	InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)	113.15768	2-oxohexamethylenimine	epsilon-caprolactam	azepan-2-one	6-caprolactam	O=C1CCCCCN1	epsilon-Caprolactam	caprolactam	C6H11NO	aminocaproic lactam	JBKVHLHDHHXQEQ-UHFFFAOYSA-N	hexahydro-2H-azepin-2-one	2-ketohexamethyleneimine		chebi:23000		wikipedia	Caprolactam;	;um-bbd_compid	c0432;	;pdbechem	ICC;	;kegg	C06593;	;formula	C6H11NO;	;beilstein	106934;	;patent	WO2011108251	KR20120003540	US2011183386;	;metacyc	CPD-883;	;knapsack	C00000318;	;reaxys	106934;	;cas	105-60-2;	;gmelin	101802;	;pmid	2263224	9688819	17161908
chebi:122830				1-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea		548.555	CWTFRDOIHJRUHI-IQKBUIRBSA-N	C27H31F3N4O5	InChI=1S/C27H31F3N4O5/c1-33-8-10-34(11-9-33)24(36)14-19-13-21-20-12-18(6-7-22(20)39-25(21)23(15-35)38-19)32-26(37)31-17-4-2-16(3-5-17)27(28,29)30/h2-7,12,19,21,23,25,35H,8-11,13-15H2,1H3,(H2,31,32,37)/t19-,21+,23+,25-/m1/s1	CN1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F				lincs	LSM-34273;	;formula	C27H31F3N4O5
chebi:131028				1-cyclohexyl-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C32H46N4O5	VLYSFBPSHIXFSY-DUELTEGESA-N	InChI=1S/C32H46N4O5/c1-22-18-36(23(2)21-37)31(38)17-25-16-27(34-32(39)33-26-8-6-5-7-9-26)12-15-29(25)41-30(22)20-35(3)19-24-10-13-28(40-4)14-11-24/h10-16,22-23,26,30,37H,5-9,17-21H2,1-4H3,(H2,33,34,39)/t22-,23+,30-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO	566.733				lincs	LSM-42576;	;formula	C32H46N4O5
chebi:2864				Arylhydroxamate		H2NOR	ON[*]	32.022	Arylhydroxamate				kegg	C02252;	;formula	H2NOR
chebi:117291				2-[(1S,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C22H31N3O5/c1-25(2)11-21(28)24-14-5-6-18-16(7-14)17-8-15(29-19(12-26)22(17)30-18)9-20(27)23-10-13-3-4-13/h5-7,13,15,17,19,22,26H,3-4,8-12H2,1-2H3,(H,23,27)(H,24,28)/t15-,17-,19-,22+/m0/s1	417.499	C22H31N3O5	POXOUGQYINQDTJ-MNNBHYOVSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4CC4		chebi:22475		lincs	LSM-28740;	;formula	C22H31N3O5
chebi:128950				[(1R,2aS,8bS)-2-[(2-chlorophenyl)methyl]-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		InChI=1S/C19H21ClN2O/c1-21-11-17-19(14-7-3-5-9-16(14)21)18(12-23)22(17)10-13-6-2-4-8-15(13)20/h2-9,17-19,23H,10-12H2,1H3/t17-,18+,19+/m1/s1	C19H21ClN2O	RURCVUPVTVMLLB-QYZOEREBSA-N	328.836	CN1C[C@@H]2[C@@H]([C@@H](N2CC3=CC=CC=C3Cl)CO)C4=CC=CC=C41				lincs	LSM-40502;	;formula	C19H21ClN2O
chebi:104230				2-(2-imino-3-thiazolyl)-N-(2-methoxy-4-nitrophenyl)acetamide		InChI=1S/C12H12N4O4S/c1-20-10-6-8(16(18)19)2-3-9(10)14-11(17)7-15-4-5-21-12(15)13/h2-6,13H,7H2,1H3,(H,14,17)	COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)CN2C=CSC2=N	C12H12N4O4S	ALPZBOMVALHVNJ-UHFFFAOYSA-N	308.315		chebi:35618		lincs	LSM-15594;	;formula	C12H12N4O4S
chebi:91826				6-(1,3-benzodioxol-5-yl)-N-(3-oxanylmethyl)-4-quinazolinamine		363.411	NWQZSQAVEPZDBP-UHFFFAOYSA-N	C21H21N3O3	C1CC(COC1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5	InChI=1S/C21H21N3O3/c1-2-14(11-25-7-1)10-22-21-17-8-15(3-5-18(17)23-12-24-21)16-4-6-19-20(9-16)27-13-26-19/h3-6,8-9,12,14H,1-2,7,10-11,13H2,(H,22,23,24)				lincs	LSM-1741;	;formula	C21H21N3O3
chebi:6647				mahuannin D		InChI=1S/C30H24O9/c31-16-5-1-14(2-6-16)28-23(36)11-19-21(34)12-25-27(29(19)37-28)20-13-30(39-25,15-3-7-17(32)8-4-15)38-24-10-18(33)9-22(35)26(20)24/h1-10,12,20,23,28,31-36H,11,13H2/t20?,23-,28-,30+/m1/s1	C30H24O9	ent-Apigeniflavan-(2alpha->7,4alpha->8)-epiafzelechin	BHGCRZWUKWPRDM-TZVIJXGFSA-N	528.50620	O[C@@H]1Cc2c(O)cc3O[C@@]4(C[C@@H](c5c(O)cc(O)cc5O4)c3c2O[C@@H]1c1ccc(O)cc1)c1ccc(O)cc1	(2R,3R,8S)-2,8-bis(4-hydroxyphenyl)-3,4-dihydro-2H,8H,14H-8,14-methano-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13-tetrol				kegg	C10234;	;formula	C30H24O9;	;lipid_maps_instance	LMPK12030014;	;cas	88010-42-8;	;reaxys	6031443;	;knapsack	C00002930;	;pmid	18975262
chebi:115809				4-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C	C26H35N3O5	InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-13-20(27-25(30)19-7-10-21(32-5)11-8-19)9-12-22(23)26(31)29(4)15-24(17)33-6/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18-,24+/m1/s1	WNEVNPYHFIROBB-GGUMNFRJSA-N	469.574		chebi:24995		lincs	LSM-27266;	;formula	C26H35N3O5
chebi:128555				N-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C)[C@@H](C)CO	389.489	InChI=1S/C21H31N3O4/c1-13-10-24(14(2)12-25)21(27)17-9-16(22-20(26)15-5-6-15)7-8-18(17)28-19(13)11-23(3)4/h7-9,13-15,19,25H,5-6,10-12H2,1-4H3,(H,22,26)/t13-,14+,19-/m1/s1	C21H31N3O4	CJOIYZPSQGIVSU-BIENJYKASA-N				lincs	LSM-40109;	;formula	C21H31N3O4
chebi:52322				zymosterol ester		[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@@H](C2)OC([*])=O	411.63980	zymosterol ester	zymosterol esters	C28H43O2R		chebi:35915		formula	C28H43O2R
chebi:123123				2-[(1R,3R,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		InChI=1S/C21H22N2O6/c24-11-18-20-16(9-14(28-18)10-19(25)26)15-8-13(6-7-17(15)29-20)23-21(27)22-12-4-2-1-3-5-12/h1-8,14,16,18,20,24H,9-11H2,(H,25,26)(H2,22,23,27)/t14-,16+,18-,20-/m1/s1	VBPXJTQPFOPDPZ-IHMNZUQTSA-N	C21H22N2O6	398.410	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4)CO)CC(=O)O				lincs	LSM-34565;	;formula	C21H22N2O6
chebi:124999				N,N-dimethyl-3-[4-[(1S,5R)-3-(1-oxo-2-phenylethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzamide		C28H29N3O2	InChI=1S/C28H29N3O2/c1-30(2)28(33)23-10-6-9-22(16-23)20-11-13-21(14-12-20)27-24-17-31(18-25(27)29-24)26(32)15-19-7-4-3-5-8-19/h3-14,16,24-25,27,29H,15,17-18H2,1-2H3/t24-,25+,27?	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)CC5=CC=CC=C5	SRCIAGAERCUWJC-YHQISMHQSA-N	439.550				lincs	LSM-36461;	;formula	C28H29N3O2
chebi:68554				deferiprone		TZXKOCQBRNJULO-UHFFFAOYSA-N	Cc1c(O)c(=O)ccn1C	deferiprone	139.15190	C7H9NO2	Ferriprox	3-hydroxy-1,2-dimethylpyridin-4(1H)-one	InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3	3-Hydroxy-1,2-dimethyl-4(1H)-pyridone	1,2-Dimethyl-3-hydroxypyrid-4-one				wikipedia	Deferiprone;	;beilstein	1447108;	;lincs	LSM-36972;	;kegg	D07416;	;formula	C7H9NO2;	;cas	30652-11-0;	;pmid	22034002	22171759	22459459	22468647	22454828	22978744	22572843	22130677	22180427	22621771	22850524	22406440	22943064	22622672	22025507	21853518	22354281	22277065	22759897	22579919	22565013	22664119	22457166;	;reaxys	1447108
chebi:124248				1-[[(2R,3R)-8-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		601.116	C29H33ClN4O6S	InChI=1S/C29H33ClN4O6S/c1-19-16-34(20(2)18-35)28(36)25-15-23(32-41(38,39)24-12-9-21(30)10-13-24)11-14-26(25)40-27(19)17-33(3)29(37)31-22-7-5-4-6-8-22/h4-15,19-20,27,32,35H,16-18H2,1-3H3,(H,31,37)/t19-,20+,27+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO	JEFIXRBRGXHONI-JVAFGIKQSA-N		chebi:35358		lincs	LSM-35690;	;formula	C29H33ClN4O6S
chebi:109803				N-[6-amino-2,4-dioxo-1-(phenylmethyl)-5-pyrimidinyl]-N-ethyl-2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]acetamide		C26H29F3N6O3	FDZQMJNFMMZITR-UHFFFAOYSA-N	InChI=1S/C26H29F3N6O3/c1-2-34(22-23(30)35(25(38)31-24(22)37)16-18-7-4-3-5-8-18)21(36)17-32-11-13-33(14-12-32)20-10-6-9-19(15-20)26(27,28)29/h3-10,15H,2,11-14,16-17,30H2,1H3,(H,31,37,38)	530.543	CCN(C1=C(N(C(=O)NC1=O)CC2=CC=CC=C2)N)C(=O)CN3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F				lincs	LSM-21231;	;formula	C26H29F3N6O3
chebi:110713				1-(2-fluorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C25H33FN4O4/c1-16-13-29(3)17(2)15-34-22-12-18(27-25(32)28-21-9-7-6-8-20(21)26)10-11-19(22)24(31)30(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17-,23+/m1/s1	C25H33FN4O4	ZXTSYIHAQFFGAZ-QZMQVMSPSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C	472.553		chebi:24995		lincs	LSM-22158;	;formula	C25H33FN4O4
chebi:83070				fluopyram		N-{2-(3-chloro-5-(trifluoromethyl)-2-pyridyl)ethyl}-alpha,alpha,alpha-trifluoro-o-toluamide	396.71500	C16H11ClF6N2O	FC(F)(F)c1cnc(CCNC(=O)c2ccccc2C(F)(F)F)c(Cl)c1	KVDJTXBXMWJJEF-UHFFFAOYSA-N	InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26)	N-{2-[3-chloro-5-(trifluoromethyl)-2-pyridyl]ethyl}-alpha,alpha,alpha-trifluoro-o-toluamide	N-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethyl}-2-(trifluoromethyl)benzamide		chebi:22702		pesticides	fluopyram;	;formula	C16H11ClF6N2O;	;cas	658066-35-4;	;patent	EP2408301	WO2010102964	WO2010106008	US2011319432	US2012010253	EP2405752;	;pmid	21394880	22262495	25105487	24168041	22076736	23175430	24481672;	;reaxys	11323270
chebi:101330				(2S,3R,4R)-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]-2-azetidinecarbonitrile		C23H21FN2O2	376.424	InChI=1S/C23H21FN2O2/c1-15(2)6-7-16-8-10-17(11-9-16)22-20(13-25)26(21(22)14-27)23(28)18-4-3-5-19(24)12-18/h3-5,8-12,15,20-22,27H,14H2,1-2H3/t20-,21+,22-/m1/s1	DGEMMPDKDCWCNC-BHIFYINESA-N	CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2C#N)C(=O)C3=CC(=CC=C3)F)CO				lincs	LSM-12696;	;formula	C23H21FN2O2
chebi:103107				N-[(2R,4aR,12aR)-5-methyl-2-[2-[3-(4-morpholinyl)propylamino]-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide		ADKYEMYUARXISC-INOCPDNRSA-N	InChI=1S/C31H40N4O7/c1-34-26-9-8-24(19-29(36)32-11-4-12-35-13-15-40-16-14-35)42-28(26)20-41-27-10-7-22(18-25(27)31(34)38)33-30(37)21-5-3-6-23(17-21)39-2/h3,5-7,10,17-18,24,26,28H,4,8-9,11-16,19-20H2,1-2H3,(H,32,36)(H,33,37)/t24-,26-,28+/m1/s1	C31H40N4O7	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)OC)CC(=O)NCCCN5CCOCC5	580.673		chebi:22702		lincs	LSM-14452;	;formula	C31H40N4O7
chebi:58009				L-gamma-glutamyl-L-cysteinyl-beta-alaninate(1-)		320.34200	gamma-L-glutamyl-L-cysteinyl-beta-alanine	C11H18N3O6S	L-gamma-glutamyl-L-cysteinyl-beta-alaninate anion	[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC([O-])=O)C([O-])=O	InChI=1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-1/t6-,7-/m0/s1	HKBNQXMLSMKLJV-BQBZGAKWSA-M				formula	C11H18N3O6S
chebi:70440				polygalacin D		1209.32420	C57H92O27	BDCUGHMNUOTFKX-DDRWPPTGSA-N	InChI=1S/C57H92O27/c1-23-40(80-45-39(71)41(28(63)19-75-45)81-49-43(72)56(74,21-60)22-77-49)36(68)38(70)46(78-23)82-42-33(65)27(62)18-76-48(42)84-50(73)57-13-12-51(2,3)14-25(57)24-8-9-31-52(4)15-26(61)44(83-47-37(69)35(67)34(66)29(17-58)79-47)53(5,20-59)30(52)10-11-54(31,6)55(24,7)16-32(57)64/h8,23,25-49,58-72,74H,9-22H2,1-7H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52-,53+,54+,55+,56+,57+/m0/s1	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4([C@H](O)C[C@@]32C)C(=O)O[C@@H]2OC[C@H](O)[C@H](O)[C@@]2([H])O[C@@H]2O[C@@H](C)[C@]([H])(O[C@@H]3OC[C@@H](O)[C@]([H])(O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@]1(C)CO				kegg	C17441;	;pmid	20939516;	;formula	C57H92O27
chebi:97772				LSM-9151		YDHXSWOLXDIZHC-ZLMPMGTESA-N	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21+,22+,23-/m1/s1	C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC	473.563		chebi:24995		lincs	LSM-9151;	;formula	C25H35N3O6
chebi:51866				trans-azoxybenzene		C12H10N2O	InChI=1S/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10H/b14-13-	198.22068	[O-]\\[N+](c1ccccc1)=N/c1ccccc1	[(Z)-NNO-azoxy]benzene	GAUZCKBSTZFWCT-YPKPFQOOSA-N		chebi:51865		beilstein	957552;	;formula	C12H10N2O
chebi:100414				2-[(2R,4aS,12aR)-8-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-chlorophenyl)methyl]acetamide		VDMGESCZGFUZFC-VTZPFEBOSA-N	InChI=1S/C29H32ClN5O6/c1-16-27(17(2)41-34-16)33-29(38)32-20-8-11-24-22(12-20)28(37)35(3)23-10-9-21(40-25(23)15-39-24)13-26(36)31-14-18-4-6-19(30)7-5-18/h4-8,11-12,21,23,25H,9-10,13-15H2,1-3H3,(H,31,36)(H2,32,33,38)/t21-,23+,25+/m1/s1	C29H32ClN5O6	582.048	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@H](CC[C@@H](O4)CC(=O)NCC5=CC=C(C=C5)Cl)N(C3=O)C				lincs	LSM-11789;	;formula	C29H32ClN5O6
chebi:48657				L-xylo-hexos-2-ulose		InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5+,6+/m0/s1	(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanal	[H]C(=O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO	C6H10O6	L-xylo-hexos-2-ulose	L-sorbosone	178.14000	2-dehydro-L-gulose	1-dehydro-L-sorbose	DCNMIDLYWOTSGK-KVQBGUIXSA-N		chebi:48664		beilstein	1725426;	;formula	C6H10O6
chebi:90990				12,20-DiHETE		(5Z,8Z,10E,14Z)-12,20-dihydroxyicosatetraenoic acid	336.466	C20H32O4	C(=C\\C(C/C=C\\CCCCCO)O)/C=C\\C/C=C\\CCCC(=O)O	(5Z,8Z,10E,14Z)-12,20-dihydroxyicosa-5,8,10,14-tetraenoic acid	NUPDGIJXOAHJRW-LNESKJDXSA-N	12,20-dihydroxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid	InChI=1S/C20H32O4/c21-18-14-10-6-5-8-12-16-19(22)15-11-7-3-1-2-4-9-13-17-20(23)24/h2-4,7-8,11-12,15,19,21-22H,1,5-6,9-10,13-14,16-18H2,(H,23,24)/b4-2-,7-3-,12-8-,15-11+		chebi:10615	chebi:72868		hmdb	HMDB60105;	;pmid	2514663	15364545	8652640	9675028;	;formula	C20H32O4;	;reaxys	24406269
chebi:18222		chebi:15332	chebi:27348	chebi:33944	chebi:10085	chebi:46500		xylose		xylo-pentose	xylose	Xyl	Xylose	C5H10O5	DL-xylose		chebi:33916		wikipedia	Xylose;	;kegg	C01394;	;formula	C5H10O5
chebi:9423				Technetium tc 99m sestamibi		C36H72N6O6Tc	Technetium tc 99m sestamibi				cas	109581-73-9;	;kegg	D01060;	;formula	C36H72N6O6Tc
chebi:76237				(20R)-protopanaxadiol		(3beta,12beta,20R)-dammar-24-ene-3,12,20-triol	PYXFVCFISTUSOO-VUFVRDRTSA-N	dammar-24-ene-3beta,12beta,20R-triol	CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C	460.73210	24-dammarene-3beta,12beta,20R-triol	protopanaxadiol	InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30+/m0/s1	C30H52O3		chebi:76238		formula	C30H52O3;	;lipid_maps_instance	LMPR0106080003;	;cas	7755-01-3;	;patent	WO2006001654	US2003190378;	;pmid	23281928	23391424;	;reaxys	3086790
chebi:76274				SC560		SC 560	PQUGCKBLVKJMNT-UHFFFAOYSA-N	5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole	InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3	C17H12ClF3N2O	352.73800	SC-560	5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-trifluoromethylpyrazole	COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F		chebi:35618		lincs	LSM-2314;	;formula	C17H12ClF3N2O;	;cas	188817-13-2;	;patent	WO2008076703;	;pmid	16362334	24048854	22817606	23193911	23886468	16819292	16391822	23612418	24218498	16816110	23426648	22949827	23083210	23734008	23940446	12935431	22078067	21581958	23319543	22495067	23749198	21606076	22611307;	;reaxys	7719788
chebi:96801				3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C25H36N6O6	BKRQCUCZQROLSQ-IXFSTUDKSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)N=N2)[C@H](C)CO	InChI=1S/C25H36N6O6/c1-17-12-31(18(2)15-32)24(33)5-4-8-30-13-20(27-28-30)16-37-23(17)14-29(3)25(34)26-19-6-7-21-22(11-19)36-10-9-35-21/h6-7,11,13,17-18,23,32H,4-5,8-10,12,14-16H2,1-3H3,(H,26,34)/t17-,18+,23-/m0/s1	516.591		chebi:24995		lincs	LSM-8180;	;formula	C25H36N6O6
chebi:50859				bexarotene		Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C	bexarotenum	bexarotene	p-(1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthyl)vinyl)benzoic acid	4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)vinyl]benzoic acid	NAVMQTYZDKMPEU-UHFFFAOYSA-N	348.47792	InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)	bexaroteno	C24H28O2		chebi:22723		wikipedia	Bexarotene;	;kegg	D03106;	;formula	C24H28O2;	;patent	WO9321146	US5466861;	;cas	153559-49-0;	;drugbank	DB00307
chebi:72872				cardiolipin 58:2(2-)		CL 58:2	C67H124O17P2		chebi:62237		pmid	19656950;	;formula	C67H124O17P2
chebi:128079				[(2S,3R)-6-methylsulfonyl-3-phenyl-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol		BCAZVDUHBXMCES-ZIAGYGMSSA-N	CS(=O)(=O)N1CC2(C1)[C@@H]([C@H](N2CCC(F)(F)F)CO)C3=CC=CC=C3	C16H21F3N2O3S	InChI=1S/C16H21F3N2O3S/c1-25(23,24)20-10-15(11-20)14(12-5-3-2-4-6-12)13(9-22)21(15)8-7-16(17,18)19/h2-6,13-14,22H,7-11H2,1H3/t13-,14-/m1/s1	378.411				lincs	LSM-39635;	;formula	C16H21F3N2O3S
chebi:99493				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		RXVPCSLMNQSOJP-YYULODDRSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	565.582	InChI=1S/C28H34F3N3O6/c1-17-13-34(10-9-28(29,30)31)18(2)15-38-23-12-20(6-7-21(23)27(36)33(3)14-25(17)37-4)32-26(35)19-5-8-22-24(11-19)40-16-39-22/h5-8,11-12,17-18,25H,9-10,13-16H2,1-4H3,(H,32,35)/t17-,18+,25+/m0/s1	C28H34F3N3O6		chebi:24995		lincs	LSM-10872;	;formula	C28H34F3N3O6
chebi:46757				2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate		2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate	OCCN1CCN(CC1)CCS([O-])(=O)=O	JKMHFZQWWAIEOD-UHFFFAOYSA-M	InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)/p-1	237.29766	C8H17N2O4S		chebi:46756		formula	C8H17N2O4S
chebi:42266		chebi:23975	chebi:42260		ethane		ethane	C2H6	Aethan	CC	Ethan	bimethyl	dimethyl	ETHANE	30.06904	CH3-CH3	methylmethane	ethyl hydride	R-170	InChI=1S/C2H6/c1-2/h1-2H3	OTMSDBZUPAUEDD-UHFFFAOYSA-N		chebi:18310		wikipedia	Ethane;	;cas	74-84-0;	;pdbechem	EHN;	;gmelin	212;	;formula	30.06904	C2H6;	;beilstein	1730716;	;reaxys	1730716;	;pmid	16236899	14664856	12826252
chebi:101563				1-(2,5-difluorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H30F2N4O4	KJNJKXAQFIYZGQ-HLFMIMNKSA-N	476.517	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H30F2N4O4/c1-14-11-27-15(2)13-34-21-8-6-17(10-18(21)23(31)30(3)12-22(14)33-4)28-24(32)29-20-9-16(25)5-7-19(20)26/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15-,22+/m1/s1		chebi:24995		lincs	LSM-12926;	;formula	C24H30F2N4O4
chebi:28136		chebi:7326	chebi:21774		N-methyltryptamine		NCIKQJBVUNUXLW-UHFFFAOYSA-N	N-methyl-1H-indole-3-ethanamine	C11H14N2	N-Methyltryptamine	N(omega)-methyltryptamine	InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3	3-(2-methylaminoethyl)indole	174.24230	N-monomethyltryptamine	CNCCc1c[nH]c2ccccc12	2-(1H-indol-3-yl)-N-methylethanamine				beilstein	134134;	;cas	61-49-4;	;kegg	C06213;	;knapsack	C00026521;	;formula	C11H14N2
chebi:3328				Calophyllolide		COc1c2C=CC(C)(C)Oc2c2c(cc(=O)oc2c1C(=O)C(\\C)=C\\C)\\c1ccccc1	416.467	C26H24O5	PMBLOLOJQZPEND-GIDUJCDVSA-N	InChI=1S/C26H24O5/c1-6-15(2)22(28)21-23(29-5)17-12-13-26(3,4)31-24(17)20-18(14-19(27)30-25(20)21)16-10-8-7-9-11-16/h6-14H,1-5H3/b15-6+	Calophyllolide				cas	548-27-6;	;kegg	C09158;	;knapsack	C00002455;	;formula	C26H24O5
chebi:52670				N'-hexanoyl-2-hydroxybenzohydrazide		InChI=1S/C13H18N2O3/c1-2-3-4-9-12(17)14-15-13(18)10-7-5-6-8-11(10)16/h5-8,16H,2-4,9H2,1H3,(H,14,17)(H,15,18)	N-hexanoylsalicylhydrazide	C13H18N2O3	CCCCCC(=O)NNC(=O)c1ccccc1O	N-hexanoylsalicylhydrazine	250.29360	N-hexanoylsalicylhydrazidate	H3hshz	N'-hexanoyl-2-hydroxybenzohydrazide	HMTBPVKDEXDZCO-UHFFFAOYSA-N		chebi:35363		beilstein	5556793;	;formula	C13H18N2O3
chebi:115744				N-[3-(2-phenyl-4-thiazolyl)phenyl]propanamide		AREXEJCINWJIMP-UHFFFAOYSA-N	308.399	C18H16N2OS	InChI=1S/C18H16N2OS/c1-2-17(21)19-15-10-6-9-14(11-15)16-12-22-18(20-16)13-7-4-3-5-8-13/h3-12H,2H2,1H3,(H,19,21)	CCC(=O)NC1=CC=CC(=C1)C2=CSC(=N2)C3=CC=CC=C3		chebi:13248		lincs	LSM-27201;	;formula	C18H16N2OS
chebi:117308				N-[(1R,3R,4aR,9aS)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		IZLHCVQHHLSMHG-HWZPKBPFSA-N	C1CCC(CC1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	InChI=1S/C25H34N2O5/c28-14-22-25-20(12-18(31-22)13-24(30)26-16-4-2-1-3-5-16)19-11-17(8-9-21(19)32-25)27-23(29)10-15-6-7-15/h8-9,11,15-16,18,20,22,25,28H,1-7,10,12-14H2,(H,26,30)(H,27,29)/t18-,20-,22-,25+/m1/s1	C25H34N2O5	442.549				lincs	LSM-28757;	;formula	C25H34N2O5
chebi:70937				N-hexacosenoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C48H95N2O6P		chebi:70775		formula	C48H95N2O6P
chebi:59394				P. mirabilis O29 O-specific polysaccharide		P. mirabilis O29 O-PS repeating unit	C30H47N3O21	Proteus mirabilis O29 O-specific polysaccharide	[3)-beta-D-GalpNAc-(1->4)-[alpha-D-GalpNAc-(1->3)]-beta-D-GalpNAc(1->4)-beta-D-GlcpA-(1->]n	[3)-beta-D-GalNAc-(1->4)-[alpha-D-GalNAc-(1->3)]-beta-D-GalNAc(1->4)-beta-D-GlcA-(1->]n				pmid	10456314;	;formula	C30H47N3O21
chebi:43953				methyl 4,6-dideoxy-4-(3-deoxy-D-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-D-glycero-tetronamido)-alpha-D-Manp		methyl 4,6-dideoxy-4-(3-deoxy-D-glycero-tetronamido)-alpha-D-Man2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-D-glycero-tetronamido)-alpha-D-Man	CO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]1OC	VSIAYRYJKYLITD-QEBDVYLGSA-N	C22H40N2O13	methyl 4,6-dideoxy-2-O-{4,6-dideoxy-4-[(2R)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranosyl}-4-[(2R)-2,4-dihydroxybutamido]-alpha-D-mannopyranoside	InChI=1S/C22H40N2O13/c1-9-14(24-20(32)12(28)6-8-26)16(30)18(21(34-4)35-9)37-22-17(33-3)15(29)13(10(2)36-22)23-19(31)11(27)5-7-25/h9-18,21-22,25-30H,5-8H2,1-4H3,(H,23,31)(H,24,32)/t9-,10-,11-,12-,13-,14-,15+,16+,17+,18+,21+,22-/m1/s1	540.55860				pdb	1F4Y;	;pmid	10880560;	;formula	C22H40N2O13
chebi:4394				Demethylalangiside		491.489	InChI=1S/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2/t11-,13+,15-,18-,19-,20+,21-,23+,24+/m1/s1	ODZVWJRTEQQVCO-RJRDEGSCSA-N	OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@H]4N(CCc5cc(O)c(O)cc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O	Demethylalangiside	C24H29NO10				cas	47763-23-5;	;kegg	C11813;	;knapsack	C00028162;	;formula	C24H29NO10
chebi:126529				LSM-38093		C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20+,21+,22+/m0/s1	C25H35N3O6	KKWAEGUSNQIREC-HRZDXHFQSA-N	473.563		chebi:24995		lincs	LSM-38093;	;formula	C25H35N3O6
chebi:72666				(+)-phytocassane B		phytocassane B	(1R,4aS,4bS,5S,6R,7R,8aS,10aS)-2-ethenyl-5,6,7-trihydroxy-1,4b,8,8-tetramethyl-4a,4b,5,6,7,8,8a,9,10,10a-decahydrophenanthren-4(1H)-one	334.44980	InChI=1S/C20H30O4/c1-6-11-9-13(21)15-12(10(11)2)7-8-14-19(3,4)17(23)16(22)18(24)20(14,15)5/h6,9-10,12,14-18,22-24H,1,7-8H2,2-5H3/t10-,12-,14-,15+,16+,17-,18+,20-/m0/s1	(1R,4aS,4bS,5S,6R,7R,8aS,10aS)-5,6,7-trihydroxy-1,4b,8,8-tetramethyl-2-vinyl-4a,4b,5,6,7,8,8a,9,10,10a-decahydrophenanthren-4(1H)-one	[H][C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O)[C@@H](O)[C@@H](O)[C@]3(C)[C@@]1([H])C(=O)C=C(C=C)[C@@H]2C	C20H30O4	XFRCVLKGZMPUFQ-ILKOOZTQSA-N		chebi:35681	chebi:51689		cas	166547-22-4;	;hmdb	HMDB41055;	;formula	C20H30O4
chebi:87836				2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-D-glycerate		2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-D-glycerate	C15H25O14	InChI=1S/C15H26O14/c16-1-4-7(19)9(21)11(23)14(26-4)29-12-10(22)8(20)5(2-17)27-15(12)28-6(3-18)13(24)25/h4-12,14-23H,1-3H2,(H,24,25)/p-1/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1	(2R)-3-hydroxy-2-[(alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl)oxy]propanoate	YYJFQOMCNVLANJ-MQZSKFSESA-M	(2R)-3-hydroxy-2-[(2-O-alpha-D-mannopyranosyl-alpha-D-glucopyranosyl)oxy]propanoate	mannosylglucosylglycerate	[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H](C([O-])=O)CO	429.351		chebi:63551	chebi:35757		pmid	20061481	23826385	23921581;	;formula	C15H25O14;	;metacyc	CPD-13015
chebi:118696				4-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]-3-oxanyl]benzamide		InChI=1S/C23H27FN2O4/c24-18-8-6-17(7-9-18)23(29)26-20-11-10-19(30-21(20)15-27)14-22(28)25-13-12-16-4-2-1-3-5-16/h1-9,19-21,27H,10-15H2,(H,25,28)(H,26,29)/t19-,20-,21-/m0/s1	414.471	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NCCC2=CC=CC=C2)CO)NC(=O)C3=CC=C(C=C3)F	C23H27FN2O4	TXCGFGBWYOSXMX-ACRUOGEOSA-N				lincs	LSM-30145;	;formula	C23H27FN2O4
chebi:116112				N-[2-(4-chlorophenyl)ethyl]-2-[ethyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]acetamide		398.887	KRLIIJKUTXLTTJ-UHFFFAOYSA-N	C21H23ClN4O2	InChI=1S/C21H23ClN4O2/c1-2-26(13-19-24-18-6-4-3-5-17(18)21(28)25-19)14-20(27)23-12-11-15-7-9-16(22)10-8-15/h3-10H,2,11-14H2,1H3,(H,23,27)(H,24,25,28)	CCN(CC1=NC(=O)C2=CC=CC=C2N1)CC(=O)NCCC3=CC=C(C=C3)Cl		chebi:22475		lincs	LSM-27568;	;formula	C21H23ClN4O2
chebi:30395				acetylacetonate		2,4-pentanedione, ion(1-)	C5H7O2	InChI=1S/C5H7O2/c1-4(6)3-5(2)7/h3H,1-2H3/q-1	[H][C-](C(C)=O)C(C)=O	acac	acetylacetonate	CUJRVFIICFDLGR-UHFFFAOYSA-N	2,4-dioxopentan-3-ide	99.10788	acetyl acetonate		chebi:46640		cas	17272-66-1;	;beilstein	3536881;	;gmelin	2539;	;formula	C5H7O2
chebi:74703				Met-His		methionylhistidine	Methionyl-Histidine	286.35100	MH	CSCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O	InChI=1S/C11H18N4O3S/c1-19-3-2-8(12)10(16)15-9(11(17)18)4-7-5-13-6-14-7/h5-6,8-9H,2-4,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t8-,9-/m0/s1	C11H18N4O3S	L-Met-L-His	L-methionyl-L-histidine	MWAYJIAKVUBKKP-IUCAKERBSA-N		chebi:46761		hmdb	HMDB28975;	;reaxys	10271237;	;formula	C11H18N4O3S
chebi:111740				1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		511.614	InChI=1S/C27H37N5O5/c1-17(2)28-26(35)29-21-11-12-23-22(13-21)25(34)32(19(4)16-33)14-18(3)24(37-23)15-31(5)27(36)30-20-9-7-6-8-10-20/h6-13,17-19,24,33H,14-16H2,1-5H3,(H,30,36)(H2,28,29,35)/t18-,19-,24-/m0/s1	YWOLVGYTMULQAH-JXQFQVJHSA-N	C27H37N5O5	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@@H](C)CO				lincs	LSM-23154;	;formula	C27H37N5O5
chebi:85169				euchrenone-a7		CC(C)=CCc1c(O)ccc2C(=O)CC(Oc12)c1ccc(O)cc1O	2-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-1-benzopyran-4-one	C20H20O5	JJOUBYOHNYJCOU-UHFFFAOYSA-N	340.36980	InChI=1S/C20H20O5/c1-11(2)3-5-14-16(22)8-7-15-18(24)10-19(25-20(14)15)13-6-4-12(21)9-17(13)23/h3-4,6-9,19,21-23H,5,10H2,1-2H3		chebi:38739		reaxys	4206221;	;formula	C20H20O5;	;pmid	21246822
chebi:17271		chebi:58634	chebi:20193	chebi:11885	chebi:59461		3-phosphonatopyruvate(3-)		CHDDAVCOAOFSLD-UHFFFAOYSA-K	C3H2O6P	InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3	2-oxo-3-phosphonatopropanoate	3-phosphonatopyruvate	[O-]C(=O)C(=O)CP([O-])([O-])=O	165.01810		chebi:35757		beilstein	6201899;	;reaxys	6201899;	;formula	C3H2O6P	165.01810
chebi:72697				(2R)-dihomocitrate(3-)		(R)-(homo)2citrate	(R)-dihomocitrate	LOUWLTSPEXZLSA-MRVPVSSYSA-K	(2R)-2-hydroxy-1,2,5-pentanetricarboxylate	(R)-dihomocitrate(3-)	C8H9O7	dihomocitrate	217.15290	O[C@](CCCC([O-])=O)(CC([O-])=O)C([O-])=O	InChI=1S/C8H12O7/c9-5(10)2-1-3-8(15,7(13)14)4-6(11)12/h15H,1-4H2,(H,9,10)(H,11,12)(H,13,14)/p-3/t8-/m1/s1		chebi:27092		metacyc	CPD-152;	;formula	C8H9O7
chebi:112525				1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)N=N2)[C@@H](C)CO	544.647	PUSZFNDBKFADMS-QTEQDKRBSA-N	C26H40N8O5	InChI=1S/C26H40N8O5/c1-19-14-34(20(2)17-35)25(36)5-4-8-33-15-22(29-30-33)18-39-23(19)16-31(3)26(37)28-21-6-7-27-24(13-21)32-9-11-38-12-10-32/h6-7,13,15,19-20,23,35H,4-5,8-12,14,16-18H2,1-3H3,(H,27,28,37)/t19-,20+,23+/m1/s1		chebi:24995		lincs	LSM-23935;	;formula	C26H40N8O5
chebi:83506				N-methylperfluorooctane sulfonamidoacetic acid		N-[(heptadecafluorooctyl)sulfonyl]-N-methylglycine	571.20700	InChI=1S/C11H6F17NO4S/c1-29(2-3(30)31)34(32,33)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2H2,1H3,(H,30,31)	2-(N-methyl-perfluorooctane sulfonamido) acetic acid	C11H6F17NO4S	CN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	QNDHIRFIMVNHBN-UHFFFAOYSA-N		chebi:35358	chebi:25384		reaxys	9740270;	;formula	C11H6F17NO4S
chebi:115004				N-[2,5-diethoxy-4-[[(3-methoxyanilino)-sulfanylidenemethyl]amino]phenyl]-4-methylbenzamide		CCOC1=CC(=C(C=C1NC(=O)C2=CC=C(C=C2)C)OCC)NC(=S)NC3=CC(=CC=C3)OC	InChI=1S/C26H29N3O4S/c1-5-32-23-16-22(29-26(34)27-19-8-7-9-20(14-19)31-4)24(33-6-2)15-21(23)28-25(30)18-12-10-17(3)11-13-18/h7-16H,5-6H2,1-4H3,(H,28,30)(H2,27,29,34)	C26H29N3O4S	479.593	PAIZXMTYRRASII-UHFFFAOYSA-N		chebi:22702		lincs	LSM-26466;	;formula	C26H29N3O4S
chebi:121919				N-[4-[oxo-(2-pyridinylamino)methyl]phenyl]-2-furancarboxamide		307.304	WABFRDGZSSCJPD-UHFFFAOYSA-N	C17H13N3O3	InChI=1S/C17H13N3O3/c21-16(20-15-5-1-2-10-18-15)12-6-8-13(9-7-12)19-17(22)14-4-3-11-23-14/h1-11H,(H,19,22)(H,18,20,21)	C1=CC=NC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CO3				lincs	LSM-33362;	;formula	C17H13N3O3
chebi:98319				LSM-9698		GHJDVSDORYSUSR-DTDUXPSVSA-N	475.580	C[C@@H](C1=CC=CC=C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CCCCC5)[C@@H]2N3C(=O)C)CO	C28H33N3O4	InChI=1S/C28H33N3O4/c1-17(19-9-5-3-6-10-19)29-27(34)25-22(16-32)24-15-30-23(26(25)31(24)18(2)33)14-13-21(28(30)35)20-11-7-4-8-12-20/h3,5-6,9-11,13-14,17,22,24-26,32H,4,7-8,12,15-16H2,1-2H3,(H,29,34)/t17-,22+,24+,25-,26-/m0/s1		chebi:46770		lincs	LSM-9698;	;formula	C28H33N3O4
chebi:91340				N'-(1,8-dimethyl-4-imidazo[1,2-a]quinoxalinyl)ethane-1,2-diamine		PSPFQEBFYXJZEV-UHFFFAOYSA-N	InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)	255.319	C14H17N5	CC1=CC2=C(C=C1)N=C(C3=NC=C(N23)C)NCCN				lincs	LSM-1028;	;formula	C14H17N5
chebi:43385				5-(2-methylpiperazine-1-sulfonyl)isoquinoline		1-(5-Isoquinolinylsulfonyl)-2-methylpiperazine	BDVFVCGFMNCYPV-UHFFFAOYSA-N	CC1CNCCN1S(=O)(=O)c1cccc2cnccc12	291.36980	1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE	1-(5-Isoquinolinesulfonyl)-2-methylpiperazine	C14H17N3O2S	5-(2-methylpiperazine-1-sulfonyl)isoquinoline	InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3		chebi:46918		beilstein	5482740;	;drugbank	DB07996;	;pdbechem	IQP;	;formula	C14H17N3O2S;	;cas	84477-87-2
chebi:114515				2-[[2,2,2-trichloro-1-[(2,2-dimethyl-1-oxopropyl)amino]ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester		InChI=1S/C16H21Cl3N2O3S/c1-15(2,3)14(23)21-13(16(17,18)19)20-11-10(12(22)24-4)8-6-5-7-9(8)25-11/h13,20H,5-7H2,1-4H3,(H,21,23)	CC(C)(C)C(=O)NC(C(Cl)(Cl)Cl)NC1=C(C2=C(S1)CCC2)C(=O)OC	427.775	GDPJAJLALUWQKQ-UHFFFAOYSA-N	C16H21Cl3N2O3S		chebi:48436		lincs	LSM-25976;	;formula	C16H21Cl3N2O3S
chebi:73504				(9Z)-octadecen-1-ol		(9Z)-octadecen-1-ol	C18H36O	(Z)-octadec-9-en-1-ol	(9Z)-octadec-9-en-1-ol	InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9-	cis-9-octadecen-1-ol	(Z)-9-octadecen-1-ol	CCCCCCCC\\C=C/CCCCCCCCO	(9Z)-9-octadecen-1-ol	oleyl alcohol	ALSTYHKOOCGGFT-KTKRTIGZSA-N	cis-9-octadecenol	268.47780	(Z)-9-octadecenol	cis-9-octadecenyl alcohol		chebi:77396	chebi:78147		wikipedia	Oleyl_alcohol;	;kegg	D05245;	;hmdb	HMDB29632;	;formula	C18H36O;	;lipid_maps_instance	LMFA05000213;	;cas	143-28-2;	;patent	EP549267	WO2012153314	US2009011028;	;pmid	21250692	20124754;	;reaxys	1723962
chebi:86540				2-amino-5-ethyl-1,3,4-thiadiazole		QXTRPGAMVIONMK-UHFFFAOYSA-N	129.18300	InChI=1S/C4H7N3S/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7)	5-ethyl-1,3,4-thiadiazol-2-amine	CCc1nnc(N)s1	C4H7N3S				cas	14068-53-2;	;reaxys	113614;	;formula	C4H7N3S
chebi:16526		chebi:3283	chebi:23011	chebi:13283	chebi:48829	chebi:13284	chebi:13285	chebi:13282		carbon dioxide		E-290	CURLTUGMZLYLDI-UHFFFAOYSA-N	carbonic anhydride	dioxidocarbon	CARBON DIOXIDE	E 290	InChI=1S/CO2/c2-1-3	44.00950	R-744	carbon dioxide	CO2	[CO2]	O=C=O	E290	Carbon dioxide				wikipedia	Carbon_dioxide;	;um-bbd_compid	c0131;	;pdbechem	CO2;	;kegg	C00011	D00004;	;formula	CO2;	;cas	124-38-9;	;molbase	752;	;metacyc	CARBON-DIOXIDE;	;pmid	11584085	24258718	17190796	9611769	16656478	23828359	16659660	17884085	8818713	8869828	17878298	23384758	15050588	8482095	16591971	9730350	19854893	19259576	19043767	10826146	11802652	17448243	11094503	14639145;	;beilstein	1900390;	;hmdb	HMDB01967;	;gmelin	989;	;reaxys	1900390
chebi:9505				nitro blue tetrazolium dichloride		C40H30N10O6.2Cl	p-nitro blue tetrazolium chloride	3,3'-(3,3'-dimethoxy-[1,1'-biphenyl]-4,4'-diyl)bis[2-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium] dichloride	[Cl-].[Cl-].COc1cc(ccc1-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1	Nitro blue tetrazolium	NBT	InChI=1S/C40H30N10O6.2ClH/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54;;/h3-26H,1-2H3;2*1H/q+2;;/p-2	Nitro Blue tetrazolium chloride	Nitroblue tetrazolium chloride	5,5'-diphenyl-3,3'-bis(4-nitrophenyl)-2,2'-(3,3'-dimethoxybiphenyl-4,4'-ylene)ditetrazolium dichloride	FSVCQIDHPKZJSO-UHFFFAOYSA-L	817.63600	C40H30Cl2N10O6	3,3'-[3,3'-dimethoxy(1,1'-biphenyl)-4,4'-diyl]bis[2-(4-nitrophenyl)-5-phenyl-2H-tetrazolium] dichloride	2,2'-(3,3'-dimethoxy-[1,1'-biphenyl]-4,4'-diyl)bis[3-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium] dichloride				cas	298-83-9;	;beilstein	4115923;	;kegg	C13503	D02003;	;formula	C40H30N10O6.2Cl	C40H30Cl2N10O6
chebi:103073				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C28H27N3O7	C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=CC=N6	517.531	InChI=1S/C28H27N3O7/c32-14-25-27-21(11-19(37-25)12-26(33)30-13-18-3-1-2-8-29-18)20-10-17(5-7-22(20)38-27)31-28(34)16-4-6-23-24(9-16)36-15-35-23/h1-10,19,21,25,27,32H,11-15H2,(H,30,33)(H,31,34)/t19-,21+,25+,27-/m0/s1	FEEKZGTVSGSFLP-UTMJBXDJSA-N				lincs	LSM-14418;	;formula	C28H27N3O7
chebi:16796		chebi:6730	chebi:25180	chebi:14577		melatonin		232.27830	C13H16N2O2	COc1ccc2[nH]cc(CCNC(C)=O)c2c1	melatonine	N-[2-(5-methoxyindol-3-yl)ethyl]acetamide	N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide	DRLFMBDRBRZALE-UHFFFAOYSA-N	N-Acetyl-5-methoxytryptamine	5-methoxy-N-acetyltryptamine	InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)	Melatonin	melatonin		chebi:22160		wikipedia	Melatonin;	;lincs	LSM-4779;	;kegg	C01598	D08170;	;formula	C13H16N2O2;	;cas	73-31-4;	;reaxys	205542;	;pdbechem	ML1;	;metacyc	N-ACETYL-5-METHOXY-TRYPTAMINE;	;beilstein	205542;	;hmdb	HMDB01389;	;drugbank	DB01065;	;pmid	16678784	18212404	18485664
chebi:132091				(5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate		[C@H](CCCC([O-])=O)(/C=C/C=C\\C/C=C\\C\\C=C/C=C/[C@H](CC)O)OO	C20H29O5	349.442	InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/p-1/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19+/m0/s1	18S-hydroxy-5S-HpEPE(1-)	(5S,6E,8Z,11Z,14Z,16E,18S)-5-hydroperoxy-18-hydroxyicosa-6,8,11,14,16-pentaenoate	18(S)-hydroxy-5(S)-HpEPE(1-)	JIOJPWROWDJRKM-SFHVADPASA-M	(5S)-hydroperoxy-(18S)-hydroxy-(6E,8Z,11Z,14Z,16E)-eicosapentaenoate		chebi:76567	chebi:64012	chebi:57560	chebi:59835	chebi:62937	chebi:133653		formula	C20H29O5
chebi:101567				N-[2-[(2R,5R,6S)-5-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide		C1C[C@H]([C@H](O[C@H]1CCNC(=O)C2=NC=CN=C2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	InChI=1S/C21H24N4O6/c26-11-19-15(25-20(27)13-1-4-17-18(9-13)30-12-29-17)3-2-14(31-19)5-6-24-21(28)16-10-22-7-8-23-16/h1,4,7-10,14-15,19,26H,2-3,5-6,11-12H2,(H,24,28)(H,25,27)/t14-,15-,19-/m1/s1	OAEJMSHQDKFBTQ-SPYBWZPUSA-N	428.439	C21H24N4O6				lincs	LSM-12930;	;formula	C21H24N4O6
chebi:58182				(S)-6-hydroxynicotinium(1+)		(S)-6-hydroxynicotine	C[NH+]1CCC[C@H]1c1ccc(O)nc1	ATRCOGLZUCICIV-VIFPVBQESA-O	179.23840	C10H15N2O	(S)-6-hydroxynicotinium	(S)-6-hydroxynicotinium cation	(2S)-2-(6-hydroxypyridin-3-yl)-1-methylpyrrolidinium	InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m0/s1				formula	C10H15N2O
chebi:31597				biphenyl-4-ylacetic acid		OC(=O)Cc1ccc(cc1)-c1ccccc1	Dolinac	C14H12O2	InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)	QRZAKQDHEVVFRX-UHFFFAOYSA-N	p-biphenylylacetic acid	Felbinac	4-biphenylacetic acid	[1,1'-biphenyl]-4-ylacetic acid	4-carboxymethylbiphenyl	212.24388	4-biphenylylacetic acid		chebi:25384		cas	5728-52-9;	;beilstein	1211592;	;lincs	LSM-5965;	;kegg	D01675;	;formula	C14H12O2
chebi:41268				4-hydroxybutan-2-one		C4H8O2	3-Oxobutanol	InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3	LVSQXDHWDCMMRJ-UHFFFAOYSA-N	3-Oxo-1-butanol	CC(=O)CCO	88.10510		chebi:55380	chebi:51867		cas	590-90-9;	;pdbechem	BUQ;	;pmid	20924954;	;formula	C4H8O2;	;reaxys	1737666
chebi:108743				1-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		InChI=1S/C27H39N5O5/c1-16-12-32(17(2)15-33)25(34)11-21-10-22(28-27(35)29-26-18(3)30-37-19(26)4)8-9-23(21)36-24(16)14-31(5)13-20-6-7-20/h8-10,16-17,20,24,33H,6-7,11-15H2,1-5H3,(H2,28,29,35)/t16-,17-,24+/m0/s1	RRKRQZMEMKUNGW-WOGXIUBCSA-N	C27H39N5O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO	513.630		chebi:35618		lincs	LSM-20142;	;formula	C27H39N5O5
chebi:68143				epigallocatechin-(4beta->8)-4'-O-methylgallocatechin		(2R,2'R,3R,3'S,4R)-2'-(3,5-Dihydroxy-4-methoxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol	COc1c(O)cc(cc1O)[C@H]1Oc2c(C[C@@H]1O)c(O)cc(O)c2[C@@H]1[C@@H](O)[C@H](Oc2cc(O)cc(O)c12)c1cc(O)c(O)c(O)c1	InChI=1S/C31H28O14/c1-43-31-19(38)4-10(5-20(31)39)28-21(40)8-13-14(33)9-16(35)24(30(13)45-28)25-23-15(34)6-12(32)7-22(23)44-29(27(25)42)11-2-17(36)26(41)18(37)3-11/h2-7,9,21,25,27-29,32-42H,8H2,1H3/t21-,25+,27+,28+,29+/m0/s1	C31H28O14	624.54560	OBBZIYVNMBINSR-JBOGGYFWSA-N				pmid	21553897;	;formula	C31H28O14
chebi:929				2,5-diamino-6-ribosylamino-4(3H)pyrimidinone 5'-triphosphate		2,5-diamino-3,4-dihydro-4-oxo-6-(5-triphosphoribosylamino)pyrimidine	C9H18N5O14P3	CRXOALRUOMUPMC-UMMCILCDSA-N	InChI=1S/C9H18N5O14P3/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(26-8)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2,4-5,8,15-16H,1,10H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1	2,5-Diaminopyrimidine nucleoside triphosphate	Nc1nc(N[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1	N-(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-ribofuranosylamine	513.18560		chebi:26563		kegg	C05923;	;formula	C9H18N5O14P3
chebi:103715				(2S,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		IDUFABHFDSGNRC-CUVVAGTFSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)CC4CCCC4)[C@@H](C)CO	InChI=1S/C28H39N3O4/c1-19-15-31(20(2)18-32)28(33)25-13-23(22-10-7-11-24(12-22)34-4)14-29-27(25)35-26(19)17-30(3)16-21-8-5-6-9-21/h7,10-14,19-21,26,32H,5-6,8-9,15-18H2,1-4H3/t19-,20-,26+/m0/s1	C28H39N3O4	481.628				lincs	LSM-15059;	;formula	C28H39N3O4
chebi:122665				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C28H38N4O4	494.627	DKSPUDZDLBRLRD-GOHWNWGWSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4	InChI=1S/C28H38N4O4/c1-19-15-32(16-23-10-5-6-13-29-23)20(2)18-36-25-12-11-22(30-27(33)21-8-7-9-21)14-24(25)28(34)31(3)17-26(19)35-4/h5-6,10-14,19-21,26H,7-9,15-18H2,1-4H3,(H,30,33)/t19-,20+,26+/m1/s1		chebi:24995		lincs	LSM-34108;	;formula	C28H38N4O4
chebi:129967				4-[4-[(8S,9S,10R)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol		C21H30N2O4S	CC(C)(C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C)O	InChI=1S/C21H30N2O4S/c1-21(2,25)11-10-16-6-8-17(9-7-16)20-18-14-22(28(3,26)27)12-4-5-13-23(18)19(20)15-24/h6-9,18-20,24-25H,4-5,12-15H2,1-3H3/t18-,19+,20+/m1/s1	YEHATWKIPRQBPF-AABGKKOBSA-N	406.541				lincs	LSM-41518;	;formula	C21H30N2O4S
chebi:85292				N-stearoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-)		N-octadecanoyl-1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine(1-)	InChI=1S/C59H112NO9P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(61)60-52-53-67-70(64,65)68-55-56(69-59(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-66-58(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h26-27,29-30,56H,4-25,28,31-55H2,1-3H3,(H,60,61)(H,64,65)/p-1/b29-26-,30-27-/t56-/m1/s1	1009.48830	CCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(N-octadecanoyl)-ethanolamine	(2R)-2,3-bis{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(octadecanoylamino)ethyl phosphate	C59H111NO9P	GNAPJEPSPJZGSJ-WJOAKYJCSA-M		chebi:62537		pmid	16527816	14634025;	;formula	C59H111NO9P
chebi:58318				N-carbamoylputrescinium(1+)		C5H14N3O	YANFYYGANIYHGI-UHFFFAOYSA-O	InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/p+1	(4-azaniumylbutyl)urea	4-(carbamoylamino)butan-1-aminium	N-carbamoylputrescine	NC(=O)NCCCC[NH3+]	N-carbamoylputrescinium cation	132.18420				formula	C5H14N3O
chebi:20346				cinnamyl alcohol beta-D-glucoside		cinnamyl alcohol beta-D-glucoside	cinnamyl alcohol beta-D-glucosides		chebi:22798		formula	
chebi:108564				N-[[3-chloro-4-(1-piperidinyl)anilino]-sulfanylidenemethyl]hexanamide		C18H26ClN3OS	InChI=1S/C18H26ClN3OS/c1-2-3-5-8-17(23)21-18(24)20-14-9-10-16(15(19)13-14)22-11-6-4-7-12-22/h9-10,13H,2-8,11-12H2,1H3,(H2,20,21,23,24)	PCTYBBRBVZHYJH-UHFFFAOYSA-N	367.938	CCCCCC(=O)NC(=S)NC1=CC(=C(C=C1)N2CCCCC2)Cl				lincs	LSM-19938;	;formula	C18H26ClN3OS
chebi:133140				1-[(E)-hexadec-1-enyl]-sn-glycero-3-phosphoethanolamine		InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-19-21(23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15+/t21-/m1/s1	437.552	GPE(P-16:0(1E)/0:0)	GPE(P-16:0/0:0)	GPE(P-16:0)	C21H44NO6P	PE(P-16:0(1E)/0:0)	2-aminoethyl (2R)-3-{[(1E)-hexadec-1-en-1-yl]oxy}-2-hydroxypropyl hydrogen phosphate	phosphoethanolamine (P-16:0(1E)/0:0)	phosphoethanolamine (P-16:0)	PE(P-16:0/0:0)	P(OC[C@@H](CO/C=C/CCCCCCCCCCCCCC)O)(=O)(OCCN)O	phosphoethanolamine (P-16:0/0:0)	QYTPGOPLNFESQC-RLHAVTDZSA-N	PE(P-16:0)		chebi:15785		formula	C21H44NO6P
chebi:121434				5-(2,3-dihydroindol-1-ylsulfonyl)-1,3-diethyl-2-benzimidazolone		C19H21N3O3S	CCN1C2=C(C=C(C=C2)S(=O)(=O)N3CCC4=CC=CC=C43)N(C1=O)CC	InChI=1S/C19H21N3O3S/c1-3-20-17-10-9-15(13-18(17)21(4-2)19(20)23)26(24,25)22-12-11-14-7-5-6-8-16(14)22/h5-10,13H,3-4,11-12H2,1-2H3	371.455	FZBLPYSJDSHKAF-UHFFFAOYSA-N				lincs	LSM-32877;	;formula	C19H21N3O3S
chebi:118595				N-[(2S,3S,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(1-piperidinyl)propanamide		C22H35N3O5S	GOYHAEMMGZTJNJ-HLAWJBBLSA-N	InChI=1S/C22H35N3O5S/c26-17-21-20(24-22(27)12-16-25-14-5-2-6-15-25)10-9-18(30-21)11-13-23-31(28,29)19-7-3-1-4-8-19/h1,3-4,7-8,18,20-21,23,26H,2,5-6,9-17H2,(H,24,27)/t18-,20+,21-/m1/s1	453.597	C1CCN(CC1)CCC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3				lincs	LSM-30044;	;formula	C22H35N3O5S
chebi:72906				cardiolipin 74:8(2-)		CL 74:8	C83H144O17P2		chebi:62237		pmid	18373617	18454555	16449763	18703489;	;formula	C83H144O17P2
chebi:70718				ceftaroline fosamil		[H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\\c1nsc(NP(O)(O)=O)n1)C([O-])=O	C22H21N8O8PS4	InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1	ZCCUWMICIWSJIX-NQJJCJBVSA-N	(6R,7R)-7-({(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl}amino)-3-{[4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	ceftaroline fosamil	ceftarolina fosamilo	684.68500	ceftarolinum fosamilum		chebi:36816	chebi:23066		wikipedia	Ceftaroline_fosamil;	;formula	C22H21N8O8PS4;	;cas	229016-73-3;	;patent	MX2012003411;	;pmid	21393213	22330908	21115456	21162631	22594846	22985880	22779432	21115455	22354289	22903949	21482566	22355258	21252841	21482568	21548186	21115453	21482570	21076711	21482565	21115454	22058102	22314524	21897727;	;reaxys	9535806
chebi:3917				Cristacarpin		COc1ccc2c(O[C@H]3c4ccc(O)cc4OC[C@@]23O)c1CC=C(C)C	ZHPYEBFYLDGZKF-LEWJYISDSA-N	C21H22O5	354.397	InChI=1S/C21H22O5/c1-12(2)4-6-14-17(24-3)9-8-16-19(14)26-20-15-7-5-13(22)10-18(15)25-11-21(16,20)23/h4-5,7-10,20,22-23H,6,11H2,1-3H3/t20-,21+/m0/s1	Cristacarpin		chebi:26377		cas	74515-47-2;	;kegg	C10206;	;knapsack	C00002515;	;formula	C21H22O5
chebi:47823				N(omega)-hydroxyarginine		C6H14N4O3	N(omega)-hydroxyarginine		chebi:50760	chebi:47830		formula	C6H14N4O3
chebi:20570				5-hydroxycamphor		168.23284	DJQYBVLXBVJHMU-UHFFFAOYSA-N	5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one	5-hydroxybornan-2-one	CC1(C)C2CC(=O)C1(C)CC2O	C10H16O2	InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3		chebi:23446		beilstein	3197243;	;kegg	C03448;	;reaxys	3197243;	;formula	C10H16O2
chebi:68106				Pinnarine		1S,5R,6S,9R,10Z,16E,19R)-11-Chloro-9-hydroxy-6,16-dimethyl-14-oxa-23-azatricyclo[17.3.1.0(1,5)]tricosa-7,10,16-trien-15-one	407.97400	YETAKRZPZUKKMS-IBSBDYNISA-N	[H][C@@]12CCC[C@]3(CCC[C@]3([H])[C@@H](C)\\C=C\\[C@@H](O)\\C=C(Cl)\\CCOC(=O)\\C(C)=C\\C1)N2	InChI=1S/C23H34ClNO3/c1-16-8-10-20(26)15-18(24)11-14-28-22(27)17(2)7-9-19-5-3-12-23(25-19)13-4-6-21(16)23/h7-8,10,15-16,19-21,25-26H,3-6,9,11-14H2,1-2H3/b10-8+,17-7+,18-15-/t16-,19+,20+,21+,23+/m0/s1	C23H34ClNO3		chebi:25106		pmid	21410164;	;formula	C23H34ClNO3
chebi:28764		chebi:22411	chebi:10268		alpha-D-ribose 1-diphosphate		InChI=1S/C5H12O11P2/c6-1-2-3(7)4(8)5(14-2)15-18(12,13)16-17(9,10)11/h2-8H,1H2,(H,12,13)(H2,9,10,11)/t2-,3-,4-,5-/m1/s1	C5H12O11P2	310.08970	alpha-D-Ribose 1-diphosphate	OC[C@H]1O[C@H](OP(O)(=O)OP(O)(O)=O)[C@H](O)[C@@H]1O	1-O-[hydroxy(phosphonooxy)phosphoryl]-alpha-D-ribofuranose	IFCVBEAOTXDWNE-TXICZTDVSA-N		chebi:4235		kegg	C05511;	;formula	C5H12O11P2
chebi:78183				1-alkenyl-2-acyl-glycero-3-phosphate(2-)		1-alkenyl-2-acyl-glycero-3-phosphate	[O-]P([O-])(=O)OCC(COC=C[*])OC([*])=O	C6H7O7PR2		chebi:78185		formula	C6H7O7PR2
chebi:90824				(7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosapentaenoate		(7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosa-7,10,14,16,19-pentaenoate	C22H33O3	C(\\CC)=C\\C/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCCCC(=O)[O-])O	FYXSGJODUCMLMK-RFPXNJKWSA-M	13R-hydroxy-(7Z,10Z,14E,16Z,19Z)-docosapentaenoate	345.496	InChI=1S/C22H34O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,12-13,15-16,18,21,23H,2,5,8,10-11,14,17,19-20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,12-9-,16-13-,18-15+/t21-/m0/s1		chebi:133654	chebi:57560	chebi:131871		pmid	26236990;	;formula	C22H33O3
chebi:121920				2-[[3-(2-furanyl)-1-oxoprop-2-enyl]amino]-4-phenyl-3-thiophenecarboxylic acid		C1=CC=C(C=C1)C2=CSC(=C2C(=O)O)NC(=O)C=CC3=CC=CO3	339.367	InChI=1S/C18H13NO4S/c20-15(9-8-13-7-4-10-23-13)19-17-16(18(21)22)14(11-24-17)12-5-2-1-3-6-12/h1-11H,(H,19,20)(H,21,22)	WWJDTCKZONJWRU-UHFFFAOYSA-N	C18H13NO4S		chebi:48436		lincs	LSM-33363;	;formula	C18H13NO4S
chebi:58413				(R)-6-hydroxynicotinium		(2R)-2-(6-hydroxypyridin-3-yl)-1-methylpyrrolidinium	179.23840	C10H15N2O	ATRCOGLZUCICIV-SECBINFHSA-O	(R)-6-hydroxynicotine	C[NH+]1CCC[C@@H]1c1ccc(O)nc1	InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m1/s1				formula	C10H15N2O
chebi:131780				2-hydroxyisobutanoyl-CoA(4-)		2-hydroxyisobutanoyl-coenzyme A(4-)	849.594	InChI=1S/C25H42N7O18P3S/c1-24(2,18(35)21(36)28-6-5-14(33)27-7-8-54-23(37)25(3,4)38)10-47-53(44,45)50-52(42,43)46-9-13-17(49-51(39,40)41)16(34)22(48-13)32-12-31-15-19(26)29-11-30-20(15)32/h11-13,16-18,22,34-35,38H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,16-,17-,18+,22-/m1/s1	C25H38N7O18P3S	FFVUICCDNWZCRC-ZSJPKINUSA-J	2-hydroxyisobutyryl-CoA(4-)	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(C)(C)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	2-hydroxyisobutyryl-coenzyme A(4-)	2-hydroxyisobutanoyl-CoA		chebi:58342		pmid	22433853;	;formula	C25H38N7O18P3S;	;metacyc	CPD-19040
chebi:91697				LSM-1546		C13H16N6O4	InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)	HOGVTUZUJGHKPL-UHFFFAOYSA-N	CN1C2=NC=NC3=C2C(=CN3C4C(C(C(O4)CO)O)O)C(=N1)N	320.304				lincs	LSM-1546;	;formula	C13H16N6O4
chebi:113170				LSM-24581		C16H18N4O2	InChI=1S/C16H18N4O2/c1-2-5-12-15(10-19)13(20)22-16(21-12)7-4-3-6-11(16)14(15,8-17)9-18/h11-12,20H,2-7H2,1H3	298.340	GXTWAXDCKTXFAL-UHFFFAOYSA-N	CCCC1C2(C(=N)OC3(O1)CCCCC3C2(C#N)C#N)C#N				lincs	LSM-24581;	;formula	C16H18N4O2
chebi:27525		chebi:10230	chebi:22372		alpha-D-fucoside		C[C@H]1O[C@H](O[*])[C@H](O)[C@@H](O)[C@H]1O	alpha-D-fucosides	C6H11O5R	163.14850	alpha-D-Fucoside				kegg	C02472;	;formula	C6H11O5R
chebi:97262				LSM-8641		C25H25N3O6S	495.550	CC1=CC=CC=C1S(=O)(=O)N2[C@H]3CN4C(=CC=C(C4=O)C5=CN=CC=C5)[C@@H]2[C@@H]([C@H]3CO)C(=O)OC	IMWJJLFBFPCGES-NEKRIBJYSA-N	InChI=1S/C25H25N3O6S/c1-15-6-3-4-8-21(15)35(32,33)28-20-13-27-19(23(28)22(18(20)14-29)25(31)34-2)10-9-17(24(27)30)16-7-5-11-26-12-16/h3-12,18,20,22-23,29H,13-14H2,1-2H3/t18-,20-,22+,23+/m0/s1				lincs	LSM-8641;	;formula	C25H25N3O6S
chebi:101900				3-fluoro-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		479.567	InChI=1S/C23H30FN3O5S/c1-15-12-25-16(2)14-32-21-9-8-18(11-20(21)23(28)27(3)13-22(15)31-4)26-33(29,30)19-7-5-6-17(24)10-19/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16+,22-/m0/s1	C23H30FN3O5S	FAXXRWNSKSYYIM-DMPWYTOCSA-N	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-13261;	;formula	C23H30FN3O5S
chebi:107159				2-phenyl-5-thiophen-2-yl-3-pyrazolecarboxylic acid [2-(4-chloro-3-nitroanilino)-2-oxoethyl] ester		InChI=1S/C22H15ClN4O5S/c23-16-9-8-14(11-18(16)27(30)31)24-21(28)13-32-22(29)19-12-17(20-7-4-10-33-20)25-26(19)15-5-2-1-3-6-15/h1-12H,13H2,(H,24,28)	482.898	C1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=CS3)C(=O)OCC(=O)NC4=CC(=C(C=C4)Cl)[N+](=O)[O-]	C22H15ClN4O5S	LLXMFGUPTWJCFQ-UHFFFAOYSA-N				lincs	LSM-18513;	;formula	C22H15ClN4O5S
chebi:52461				elisabethatriene		DTMNMDQQDKQKIE-INDMIFKZSA-N	[H][C@@]1(CC[C@H](C)[C@@]2([H])CCC(=C)C=C12)[C@@H](C)CCC=C(C)C	elisabethatriene	272.46810	C20H32	InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16-19H,3,6,8-12H2,1-2,4-5H3/t16-,17-,18+,19+/m0/s1	(1R,4S,4aR)-4-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-7-methylidene-1,2,3,4,4a,5,6,7-octahydronaphthalene				beilstein	8710669;	;formula	C20H32
chebi:90018				Santolina triene		InChI=1S/C10H16/c1-6-10(9(4)5)7-8(2)3/h6-7,10H,1,4H2,2-3,5H3	C(C=C(C)C)(C(C)=C)C=C	ZQGDEJAPCUGBRH-UHFFFAOYSA-N	3-ethenyl-2,5-dimethylhexa-1,4-diene	136.234	C10H16				hmdb	HMDB61790;	;pmid	16131142	20350730	17544463	24421258;	;formula	C10H16
chebi:103008				N-[(2S,3S)-4-[[(2S)-1-hydroxypropan-2-yl]-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-methoxy-3-methylbutyl]-N-methylcyclopropanecarboxamide		GUZASBNVYSIPQO-YZVOILCLSA-N	459.503	InChI=1S/C22H32F3N3O4/c1-14(19(32-4)12-27(3)20(30)16-5-6-16)11-28(15(2)13-29)21(31)26-18-9-7-17(8-10-18)22(23,24)25/h7-10,14-16,19,29H,5-6,11-13H2,1-4H3,(H,26,31)/t14-,15-,19+/m0/s1	C22H32F3N3O4	C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@@H](CN(C)C(=O)C2CC2)OC				lincs	LSM-14354;	;formula	C22H32F3N3O4
chebi:84190				D-galactaro-1,5-lactone		YLKFQNUGXOLRNI-KXMYSMCESA-N	(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxotetrahydro-2H-pyran-2-carboxylic acid	192.12350	C6H8O7	O[C@H]1[C@@H](O)[C@H](OC(=O)[C@@H]1O)C(O)=O	1,5-galactarolactone	InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/t1-,2+,3+,4-/m0/s1	galactaro-1,5-lactone	galactarolactone		chebi:37426	chebi:33720		pdbechem	15L;	;reaxys	5270175;	;metacyc	CPD-17138;	;formula	C6H8O7;	;pmid	24450804	22493433
chebi:49292				(1E,6E)-gamma-humulene		FNXUOGPQAOCFKU-PVYBRLDNSA-N	C\\C1=C/CCC(=C)\\C=C\\C(C)(C)CCC1	(1E,6E)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene	(1E,6E)-humula-1(11),4(13),5-triene	InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10+,13-7+	(1E,6E)-1,8,8-trimethyl-5-methylenecycloundeca-1,6-diene	C15H24	204.35106		chebi:49290		beilstein	1943966;	;kegg	C16829;	;knapsack	C00012454;	;formula	C15H24
chebi:84997				sodium gluconate		InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1	D-Gluconic acid, monosodium salt	Gluconic acid sodium salt	Monosodium D-gluconate	UPMFZISCCZSDND-JJKGCWMISA-M	Monosodium gluconate	sodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate	C6H11NaO7	[Na+].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O	218.13710				wikipedia	Sodium_gluconate;	;kegg	D05862;	;formula	C6H11NaO7;	;cas	527-07-1;	;reaxys	3919651;	;pmid	25172693
chebi:115512				5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] ester		InChI=1S/C22H27N5O5/c1-5-30-17-8-7-16(12-18(17)31-6-2)9-10-23-19(28)13-32-21(29)20-25-22-24-14(3)11-15(4)27(22)26-20/h7-8,11-12H,5-6,9-10,13H2,1-4H3,(H,23,28)	CCOC1=C(C=C(C=C1)CCNC(=O)COC(=O)C2=NN3C(=CC(=NC3=N2)C)C)OCC	GBALQDJUWKBQMT-UHFFFAOYSA-N	C22H27N5O5	441.481				lincs	LSM-26969;	;formula	C22H27N5O5
chebi:124422				2-[(2S,3S,6S)-3-[[(3-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide		LEYGMNHWBOVNLD-QLFBSQMISA-N	CN(C)C(=O)C[C@H]1C=C[C@@H]([C@H](O1)CO)NC(=O)NC2=CC(=CC=C2)F	InChI=1S/C17H22FN3O4/c1-21(2)16(23)9-13-6-7-14(15(10-22)25-13)20-17(24)19-12-5-3-4-11(18)8-12/h3-8,13-15,22H,9-10H2,1-2H3,(H2,19,20,24)/t13-,14+,15-/m1/s1	C17H22FN3O4	351.373				lincs	LSM-35864;	;formula	C17H22FN3O4
chebi:74098				[2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->]n-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol		C99H165NO42P2(C24H40O20)n		chebi:74095		pmid	15184370	22875852;	;formula	C99H165NO42P2(C24H40O20)n
chebi:103304				LSM-14648		NJGAJUNFGSSUAO-VXSCBNMQSA-N	CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3C(=O)C)CN2C1=O)CO)C(=O)NCC4CCCCC4	C24H33N3O4	427.537	InChI=1S/C24H33N3O4/c1-3-7-17-10-11-19-22-21(23(30)25-12-16-8-5-4-6-9-16)18(14-28)20(27(22)15(2)29)13-26(19)24(17)31/h3,7,10-11,16,18,20-22,28H,4-6,8-9,12-14H2,1-2H3,(H,25,30)/t18-,20-,21+,22+/m0/s1		chebi:46770		lincs	LSM-14648;	;formula	C24H33N3O4
chebi:35962				sorbic acid		2-propenylacrylic acid	C6H8O2	2,4-Hexadiensaeure	InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)	crotylidene acetic acid	2,4-SA	2,4-hexadienoic acid	hexa-2,4-dienoic acid	112.12652	SA	(2-butenylidene) acetic acid	[H]C(C)=CC([H])=CC(O)=O	WSWCOQWTEOXDQX-UHFFFAOYSA-N	Sorbinsaeure		chebi:26208	chebi:79020	chebi:59554	chebi:24555		cas	22500-92-1;	;beilstein	1741831;	;pmid	11206806;	;formula	C6H8O2
chebi:48556				medetomidine hydrochloride		Cl.CC(c1c[nH]cn1)c1cccc(C)c1C	C13H17ClN2	MPV 785	InChI=1S/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H	(+-)-4-(alpha,2,3-trimethylbenzyl)imidazole monohydrochloride	C13H16N2.HCl	Domitor	VPNGEIHDPSLNMU-UHFFFAOYSA-N	4-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride	236.74026				beilstein	4890476;	;cas	86347-15-1;	;kegg	D04883;	;formula	C13H16N2.HCl	C13H17ClN2
chebi:59584				alpha-D-Manp-(1->2)-D-Manp		C12H22O11	alpha-D-mannopyranosyl-(1->2)-D-mannopyranose	InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1	alpha-D-Man-(1->2)-D-Man	HIWPGCMGAMJNRG-VXSGSMIHSA-N	342.29650	OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	alpha-D-mannosyl-(1->2)-D-mannose	(Man)2	alpha-Man-(1->2)-Man	2-O-alpha-D-mannopyranosyl-D-mannopyranose				beilstein	1625922;	;kegg	G00324;	;pmid	7693464	1368530	8898075;	;formula	C12H22O11
chebi:123943				1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		576.728	C33H44N4O5	InChI=1S/C33H44N4O5/c1-22-20-37(23(2)21-38)32(39)28-18-26(35-33(40)36-29-14-9-12-25-11-5-6-13-27(25)29)15-16-30(28)42-24(3)10-7-8-17-41-31(22)19-34-4/h5-6,9,11-16,18,22-24,31,34,38H,7-8,10,17,19-21H2,1-4H3,(H2,35,36,40)/t22-,23+,24+,31+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CNC	DSXVWRRZDLHRDJ-GPYNCYNASA-N		chebi:24995		lincs	LSM-35385;	;formula	C33H44N4O5
chebi:122874				1-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-fluorophenyl)urea		FIOSTBRHNPGFJR-HJBWUJCXSA-N	InChI=1S/C25H28FN3O6/c26-15-1-3-16(4-2-15)27-25(32)28-17-5-6-21-19(11-17)20-12-18(34-22(14-30)24(20)35-21)13-23(31)29-7-9-33-10-8-29/h1-6,11,18,20,22,24,30H,7-10,12-14H2,(H2,27,28,32)/t18-,20+,22+,24-/m1/s1	485.506	C25H28FN3O6	C1COCCN1C(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)F				lincs	LSM-34317;	;formula	C25H28FN3O6
chebi:6468				linaloyl diphosphate		UOJPTUWXHXNLDB-UHFFFAOYSA-N	CC(C)=CCCC(C)(OP(O)(=O)OP(O)(O)=O)C=C	LPP	Linaloyl diphosphate	314.210	InChI=1S/C10H20O7P2/c1-5-10(4,8-6-7-9(2)3)16-19(14,15)17-18(11,12)13/h5,7H,1,6,8H2,2-4H3,(H,14,15)(H2,11,12,13)	C10H20O7P2		chebi:25412		kegg	C05308;	;knapsack	C00000833	C00000832;	;formula	C10H20O7P2
chebi:102493				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C28H29N3O5	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	SNGIXDWGPLKZOT-AKGJGXJDSA-N	487.548	InChI=1S/C28H29N3O5/c1-17(18-6-3-2-4-7-18)30-26(33)14-21-13-23-22-12-20(31-28(34)19-8-5-11-29-15-19)9-10-24(22)36-27(23)25(16-32)35-21/h2-12,15,17,21,23,25,27,32H,13-14,16H2,1H3,(H,30,33)(H,31,34)/t17-,21+,23-,25-,27+/m0/s1				lincs	LSM-13842;	;formula	C28H29N3O5
chebi:3212				Bullatacinone		C37H66O7	CCCCCCCCCC[C@H](O)[C@H]1CCC(O1)[C@H]1CC[C@@H](O1)[C@H](O)CCCCCCCCCC[C@@H]1C[C@@H](CC(C)=O)C(=O)O1	InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30-27-29(26-28(2)38)37(41)42-30/h29-36,39-40H,3-27H2,1-2H3/t29-,30-,31+,32-,33-,34-,35-,36-/m1/s1	622.917	Bullatacinone	KGGVWMAPBXIMEM-ZRTAFWODSA-N				cas	123012-00-0;	;kegg	C08470;	;knapsack	C00001302;	;formula	C37H66O7
chebi:17312		chebi:12626	chebi:7357	chebi:21799		N(1)-acetylspermine		N1-Acetylspermine	CC(=O)NCCCNCCCCNCCCN	N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide	244.37708	C12H28N4O	InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)	GUNURVWAJRRUAV-UHFFFAOYSA-N		chebi:22160		pdbechem	SP5;	;kegg	C02567;	;hmdb	HMDB01186;	;formula	C12H28N4O;	;cas	25593-72-0;	;metacyc	N1-ACETYLSPERMINE;	;reaxys	4180788;	;pmid	4065178	3757213	22959971	7260107
chebi:112472				3-cyclohexyl-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		C23H40N6O4	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	WMEBRZUCENJNIY-LVCYWYKZSA-N	InChI=1S/C23H40N6O4/c1-17-13-28(18(2)15-30)22(31)10-7-11-29-20(12-24-26-29)16-33-21(17)14-27(3)23(32)25-19-8-5-4-6-9-19/h12,17-19,21,30H,4-11,13-16H2,1-3H3,(H,25,32)/t17-,18+,21-/m1/s1	464.602		chebi:24995		lincs	LSM-23884;	;formula	C23H40N6O4
chebi:98298				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C24H23F3N2O7/c25-24(26,27)10-28-21(31)8-14-7-16-15-6-13(2-4-17(15)36-22(16)20(9-30)35-14)29-23(32)12-1-3-18-19(5-12)34-11-33-18/h1-6,14,16,20,22,30H,7-11H2,(H,28,31)(H,29,32)/t14-,16+,20+,22-/m1/s1	508.445	IXBLMXNUAYKSQM-BJKXHWDHSA-N	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC(F)(F)F	C24H23F3N2O7				lincs	LSM-9677;	;formula	C24H23F3N2O7
chebi:94176				N-methyl-N-[4-[(2-oxo-1-naphthalenylidene)methylamino]phenyl]acetamide		C20H18N2O2	PRMJAQQHJQSYIZ-UHFFFAOYSA-N	318.370	CC(=O)N(C)C1=CC=C(C=C1)NC=C2C(=O)C=CC3=CC=CC=C32	InChI=1S/C20H18N2O2/c1-14(23)22(2)17-10-8-16(9-11-17)21-13-19-18-6-4-3-5-15(18)7-12-20(19)24/h3-13,21H,1-2H3				lincs	LSM-4796;	;formula	C20H18N2O2
chebi:77590				armodafinil		armodafinil	CEP 10953	2-[(R)-(diphenylmethyl)sulfinyl]acetamide	CEP-10953	273.35000	C15H15NO2S	YFGHCGITMMYXAQ-LJQANCHMSA-N	(-)-(R)-modafinil	(R)-(-)-modafinil	InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/t19-/m1/s1	Nuvigil	NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1	armodafinilum	armodafinilo	(-)-modafinil	(R)-modafinil		chebi:77585		wikipedia	Armodafinil;	;kegg	D03215;	;formula	C15H15NO2S;	;cas	112111-43-0;	;pmid	22960434	24122734	23983964	22537794	23251870	22803602	22210169	22039290	19689169	21427431	22128728	19663523	22967783	20697340	20816042	22917711;	;reaxys	9767970
chebi:130349				1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)CC5CC5	InChI=1S/C34H48N4O7/c1-22-17-38(23(2)20-39)33(40)28-15-26(35-34(41)36-27-11-13-30-31(16-27)44-21-43-30)10-12-29(28)45-24(3)7-5-6-14-42-32(22)19-37(4)18-25-8-9-25/h10-13,15-16,22-25,32,39H,5-9,14,17-21H2,1-4H3,(H2,35,36,41)/t22-,23+,24-,32-/m1/s1	624.769	C34H48N4O7	HYEFXMLKRFQNEN-KOVGSKFNSA-N		chebi:24995		lincs	LSM-41898;	;formula	C34H48N4O7
chebi:33116				iodine(1+)		OCVXZQOKBHXGRU-UHFFFAOYSA-N	[I+]	iodine cation	I	126.90447	iodine(1+)	InChI=1S/I/q+1		chebi:36897		cas	22541-93-1;	;formula	I
chebi:67849				R-mevalonolactone, (-)-		JYVXNLLUYHCIIH-ZCFIWIBFSA-N	D-Mevalonolactone	C[C@@]1(O)CCOC(=O)C1	(4R)-4-Hydroxy-4-methyltetrahydro-2H-pyran-2-one	InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/t6-/m1/s1	130.14180	C6H10O3		chebi:18946		lincs	LSM-6716;	;pmid	21341709;	;formula	C6H10O3
chebi:28698		chebi:24506	chebi:5667		heparitin		heparitin	Heparitin	C12H19NO17S2		chebi:24508		kegg	C01584;	;formula	C12H19NO17S2
chebi:124053				N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C	C30H45N3O7S	InChI=1S/C30H45N3O7S/c1-21-18-33(22(2)20-34)30(35)27-17-24(31-41(36,37)26-13-11-25(38-6)12-14-26)10-15-28(27)40-23(3)9-7-8-16-39-29(21)19-32(4)5/h10-15,17,21-23,29,31,34H,7-9,16,18-20H2,1-6H3/t21-,22+,23+,29+/m0/s1	IVNRRFOIDKKMKL-KAMGSVSWSA-N	591.761		chebi:24995		lincs	LSM-35495;	;formula	C30H45N3O7S
chebi:43341				6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]-9H-purine-2-carbonitrile		6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]-9H-purine-2-carbonitrile	6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL]-9H-PURINE-2-CARBONITRILE	InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)	OGODDSLNRULSMM-UHFFFAOYSA-N	[H]N(c1nc(nc2n(c([H])nc12)C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H])C#N)C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	368.47954	C19H28N8		chebi:18379		pdbechem	IHE;	;formula	C19H28N8
chebi:77862				gossypetin(1-)		2-(3,4-dihydroxyphenyl)-3,5,8-trihydroxy-4-oxo-4H-chromen-7-olate	C15H9O8	Oc1ccc(cc1O)-c1oc2c(O)c([O-])cc(O)c2c(=O)c1O	317.22770	3,3',4',5,7,8-hexahydroxyflavone	YRRAGUMVDQQZIY-UHFFFAOYSA-M	InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H/p-1				formula	C15H9O8
chebi:43536				2,3,4,5,6-pentafluoro-N-methyl-N(alpha)-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]-L-phenylalaninamide		427.37502	C13H10F5N5O2S2	[H]Sc1nnc(s1)N([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])[H])C([H])([H])c1c(F)c(F)c(F)c(F)c1F	2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N-METHYL-3-PENTAFLUOROPHENYL-PROPIONAMIDE	HZAXNPDJVFUGDS-BYPYZUCNSA-N	InChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1	2,3,4,5,6-pentafluoro-N-methyl-Nalpha-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]-L-phenylalaninamide				pdbechem	IN9;	;formula	C13H10F5N5O2S2
chebi:129144				(1S,5R)-7-[4-(3-fluorophenyl)phenyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.1.1]heptane		359.440	C1[C@@H]2C([C@@H](N2CC3=CC=CC=N3)CN1)C4=CC=C(C=C4)C5=CC(=CC=C5)F	InChI=1S/C23H22FN3/c24-19-5-3-4-18(12-19)16-7-9-17(10-8-16)23-21-13-25-14-22(23)27(21)15-20-6-1-2-11-26-20/h1-12,21-23,25H,13-15H2/t21-,22+,23?	TUZDOOWQTJFFFW-AIZNXBIQSA-N	C23H22FN3				lincs	LSM-40695;	;formula	C23H22FN3
chebi:62521				trans-permethrin				chebi:34911		
chebi:80385				1,2-Dihydrophthalic acid		OYUWHGGWLCJJNP-UHFFFAOYSA-N	168.14670	OC(=O)C1C=CC=CC1C(O)=O	InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-6H,(H,9,10)(H,11,12)	Cyclohexa-3,5-diene-1,2-dicarboxylate	C8H8O4		chebi:35692		cas	22919-28-4;	;kegg	C16215;	;formula	C8H8O4
chebi:78895				docosatrienoate		333.5280	[O-]C([*])=O	C22H37O2		chebi:76567	chebi:57560		formula	C22H37O2
chebi:85176				finafloxacin		Xtoro	InChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)/t15-,16-/m0/s1	FYMHQCNFKNMJAV-HOTGVXAUSA-N	398.38770	OC(=O)c1cn(C2CC2)c2c(C#N)c(N3C[C@@H]4NCCO[C@H]4C3)c(F)cc2c1=O	finafloxacin	C20H19FN4O4	8-cyano-1-cyclopropyl-6-fluoro-7-[(4aS,7aS)-hexahydropyrrolo[3,4-b][1,4]oxazin-6(2H)-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid		chebi:25384	chebi:18379		wikipedia	Finafloxacin;	;kegg	D10575;	;formula	C20H19FN4O4;	;cas	209342-40-5;	;patent	WO2011003091;	;pmid	21245444	21358200	21948963	20100879	21596526	21709093	20940181	25264128	21709094;	;reaxys	14830297
chebi:117631				1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		584.748	C32H48N4O6	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC	InChI=1S/C32H48N4O6/c1-22-19-36(23(2)21-37)31(38)28-18-26(34(4)5)13-16-29(28)42-24(3)10-8-9-17-41-30(22)20-35(6)32(39)33-25-11-14-27(40-7)15-12-25/h11-16,18,22-24,30,37H,8-10,17,19-21H2,1-7H3,(H,33,39)/t22-,23+,24-,30+/m0/s1	IYJPIDGCXVWPNR-WUBQMYJQSA-N		chebi:24995		lincs	LSM-29080;	;formula	C32H48N4O6
chebi:102775				(3S,6aR,8R,10aR)-8-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		InChI=1S/C21H31N3O6/c1-23(2)20(26)10-17-7-8-18-19(30-17)13-29-12-15(25)11-24(18)21(27)22-14-5-4-6-16(9-14)28-3/h4-6,9,15,17-19,25H,7-8,10-13H2,1-3H3,(H,22,27)/t15-,17+,18+,19-/m0/s1	C21H31N3O6	CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2C(=O)NC3=CC(=CC=C3)OC)O	SSPYWNJKRFMGCQ-AITUJVMLSA-N	421.488				lincs	LSM-14121;	;formula	C21H31N3O6
chebi:31371				Cefminox sodium		Cefminox sodium	C16H20N7O7S3.Na				cas	75498-96-3;	;kegg	D01909;	;formula	C16H20N7O7S3.Na
chebi:70370				maoecrystal J		448.50610	C24H32O8	[H][C@@]12CC[C@H]3C[C@]1(C(=O)C3=C)[C@@]1(O)OC[C@]22CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]2([H])[C@@H]1O	InChI=1S/C24H32O8/c1-12-15-5-6-16-22-8-7-17(32-14(3)26)21(4,10-30-13(2)25)18(22)20(28)24(29,31-11-22)23(16,9-15)19(12)27/h15-18,20,28-29H,1,5-11H2,2-4H3/t15?,16-,17-,18+,20-,21+,22+,23-,24-/m0/s1	SLUROFCVEYCYDJ-BYIKJKJNSA-N				pmid	20949916;	;formula	C24H32O8
chebi:118452				2-[(2R,5R,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]-N-(2-pyridin-4-ylethyl)acetamide		InChI=1S/C21H26FN3O5S/c22-16-1-4-18(5-2-16)31(28,29)25-19-6-3-17(30-20(19)14-26)13-21(27)24-12-9-15-7-10-23-11-8-15/h1-2,4-5,7-8,10-11,17,19-20,25-26H,3,6,9,12-14H2,(H,24,27)/t17-,19-,20+/m1/s1	451.514	DSHMBJFFZMCEDJ-RLLQIKCJSA-N	C21H26FN3O5S	C1C[C@H]([C@@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NS(=O)(=O)C3=CC=C(C=C3)F				lincs	LSM-29901;	;formula	C21H26FN3O5S
chebi:104574				N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		553.734	ZGCRSIABJPRXFC-INVAMZEASA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	C32H47N3O5	InChI=1S/C32H47N3O5/c1-23-20-35(24(2)22-36)32(38)28-19-27(33(4)5)15-16-29(28)40-25(3)12-10-11-17-39-30(23)21-34(6)31(37)18-26-13-8-7-9-14-26/h7-9,13-16,19,23-25,30,36H,10-12,17-18,20-22H2,1-6H3/t23-,24-,25+,30-/m0/s1		chebi:24995		lincs	LSM-15938;	;formula	C32H47N3O5
chebi:55476				N-formyl-D-kynurenine		C11H12N2O4	(2R)-2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid	InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m1/s1	[H]C(=O)Nc1ccccc1C(=O)C[C@@H](N)C(O)=O	BYHJHXPTQMMKCA-MRVPVSSYSA-N	236.22400		chebi:16733	chebi:24079		beilstein	11376784;	;kegg	C15605;	;reaxys	15806246;	;formula	C11H12N2O4
chebi:32985		chebi:12646	chebi:7388		N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl\}-L-asparagine		N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylofuranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine	C59H98N6O42	1563.42466	InChI=1S/C59H98N6O42/c1-14(73)61-28-40(86)45(24(11-71)94-51(28)65-27(77)5-18(60)52(91)92)102-55-31(64-17(4)76)41(87)46(25(12-72)100-55)103-59-50(107-56-44(90)36(82)23(10-70)97-56)47(104-58-49(43(89)35(81)22(9-69)99-58)106-54-30(63-16(3)75)39(85)33(79)20(7-67)96-54)37(83)26(101-59)13-93-57-48(42(88)34(80)21(8-68)98-57)105-53-29(62-15(2)74)38(84)32(78)19(6-66)95-53/h18-26,28-51,53-59,66-72,78-90H,5-13,60H2,1-4H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)(H,65,77)(H,91,92)/t18-,19+,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36-,37+,38+,39+,40+,41+,42-,43-,44+,45+,46+,47-,48-,49-,50-,51+,53-,54-,55-,56-,57-,58+,59-/m0/s1	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O	HAGOYFHDXMPZDS-ADYBDAMASA-N		chebi:21836		kegg	G00179;	;formula	C59H98N6O42
chebi:118341				2-[(2S,3R,6S)-3-[[anilino(oxo)methyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid		IZNXMLLZVKASMZ-JHJVBQTASA-N	C15H18N2O5	InChI=1S/C15H18N2O5/c18-9-13-12(7-6-11(22-13)8-14(19)20)17-15(21)16-10-4-2-1-3-5-10/h1-7,11-13,18H,8-9H2,(H,19,20)(H2,16,17,21)/t11-,12-,13-/m1/s1	C1=CC=C(C=C1)NC(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)O	306.314				lincs	LSM-29790;	;formula	C15H18N2O5
chebi:96580				N-[[(2R,3S)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		InChI=1S/C26H32N4O5/c1-17-14-30(18(2)16-31)26(34)22-11-21(6-5-19(3)32)13-28-25(22)35-23(17)15-29(4)24(33)12-20-7-9-27-10-8-20/h7-11,13,17-19,23,31-32H,12,14-16H2,1-4H3/t17-,18+,19-,23-/m0/s1	XXZIILLLBOPLBY-YWNPBTLJSA-N	480.557	C26H32N4O5	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@H]1CN(C)C(=O)CC3=CC=NC=C3)[C@H](C)CO		chebi:35618		lincs	LSM-7959;	;formula	C26H32N4O5
chebi:266039				4-methoxyphenylethylamine		4-Methoxybenzeneethanamine	COc1ccc(CCN)cc1	p-Methoxyphenethylamine	4-Methoxy-beta-phenylethylamine	2-(4-Methoxyphenyl)ethylamine	O-Methyltyramine	2-(4-methoxyphenyl)ethanamine	151.20560	C9H13NO	2-(4-Methoxyphenyl)ethanamine	p-Methoxyphenylethylamine	4-Methoxy-2-phenethylamine	2-(p-Methoxyphenyl)ethylamine	InChI=1S/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3	LTPVSOCPYWDIFU-UHFFFAOYSA-N	Homoanisylamine	4-Methoxyphenethylamine				beilstein	508967;	;formula	C9H13NO;	;gmelin	2093996;	;cas	55-81-2;	;pmid	21394332	3377143;	;reaxys	508967
chebi:33214				ethylmercurithiosalicylic acid		C9H10HgO2S	HXQVQGWHFRNKMS-UHFFFAOYSA-M	382.83050	2-(ETHYLMERCURI-THIO)-BENZOIC ACID	CC[Hg]Sc1ccccc1C(O)=O	InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-1	[(2-carboxyphenyl)sulfanyl](ethyl)mercury	[(o-carboxyphenyl)thio]ethylmercury	2-(ethylmercuriothio)benzoic acid		chebi:33255		beilstein	4139322;	;lincs	LSM-5710;	;formula	C9H10HgO2S;	;cas	148-61-8;	;drugbank	DB02731;	;pdbechem	EMT
chebi:97648				1-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea		CC(C)NC(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CCN	InChI=1S/C12H25N3O3/c1-8(2)14-12(17)15-10-4-3-9(5-6-13)18-11(10)7-16/h8-11,16H,3-7,13H2,1-2H3,(H2,14,15,17)/t9-,10+,11-/m1/s1	RKCCKXKETMZMSY-OUAUKWLOSA-N	259.346	C12H25N3O3				lincs	LSM-9027;	;formula	C12H25N3O3
chebi:112443				4-(difluoromethoxy)-N-[5-[[4-(difluoromethylthio)phenyl]methyl]-2-thiazolyl]benzamide		BRKGVCZDLBFEPZ-UHFFFAOYSA-N	442.453	C19H14F4N2O2S2	InChI=1S/C19H14F4N2O2S2/c20-17(21)27-13-5-3-12(4-6-13)16(26)25-19-24-10-15(29-19)9-11-1-7-14(8-2-11)28-18(22)23/h1-8,10,17-18H,9H2,(H,24,25,26)	C1=CC(=CC=C1CC2=CN=C(S2)NC(=O)C3=CC=C(C=C3)OC(F)F)SC(F)F		chebi:22702		lincs	LSM-23855;	;formula	C19H14F4N2O2S2
chebi:118750				N-[(2R,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide		NCDVBILORYBSFZ-MZYLBHOOSA-N	InChI=1S/C24H28N2O6S/c1-31-19-6-9-21(10-7-19)33(29,30)25-22-11-8-20(32-23(22)16-27)14-24(28)26-13-12-17-4-2-3-5-18(17)15-26/h2-11,20,22-23,25,27H,12-16H2,1H3/t20-,22-,23+/m1/s1	472.556	C24H28N2O6S	COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3				lincs	LSM-30199;	;formula	C24H28N2O6S
chebi:49218				(1R,6S)-alpha-himachalene		ZJSIKVDEOWWVEH-KBPBESRZSA-N	himachal-4,11-diene	[H][C@@]12CCC(C)=C[C@]1([H])C(C)(C)CCCC2=C	InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14-/m0/s1	(4aS,9aR)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene	(4aS,9aR)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene	C15H24	204.35106		chebi:49216		beilstein	1944780;	;pmid	19071647;	;reaxys	1944780;	;formula	C15H24;	;lipid_maps_instance	LMPR0103480001
chebi:103888				N,N-diethyl-4-methoxy-1-pyridin-1-iumcarboxamide		209.265	CCN(CC)C(=O)[N+]1=CC=C(C=C1)OC	InChI=1S/C11H17N2O2/c1-4-12(5-2)11(14)13-8-6-10(15-3)7-9-13/h6-9H,4-5H2,1-3H3/q+1	C11H17N2O2	HUKCQESITGCOHV-UHFFFAOYSA-N		chebi:35618		lincs	LSM-15241;	;formula	C11H17N2O2
chebi:68654				[alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-)		UNWLHBGOABGYBQ-KHDDIPDUSA-L	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O	InChI=1S/C111H183N7O41P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)51-52-144-160(140,141)159-161(142,143)158-110-89(117-76(19)130)103(84(70(13)145-110)112-71(14)125)156-108-88(116-75(18)129)96(137)100(81(56-122)150-108)153-106-86(114-73(16)127)94(135)101(82(57-123)148-106)154-109-90(118-77(20)131)104(157-111-98(139)97(138)92(133)79(54-120)147-111)102(83(58-124)151-109)155-107-87(115-74(17)128)95(136)99(80(55-121)149-107)152-105-85(113-72(15)126)93(134)91(132)78(53-119)146-105/h31,33,35,37,39,41,43,45,47,49,51,70,78-111,119-124,132-139H,21-30,32,34,36,38,40,42,44,46,48,50,52-58H2,1-20H3,(H,112,125)(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,130)(H,118,131)(H,140,141)(H,142,143)/p-2/b60-33+,61-35+,62-37+,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-51-/t70-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,93-,94-,95-,96-,97+,98-,99+,100+,101+,102+,103+,104-,105-,106-,107-,108-,109-,110-,111+/m1/s1	[alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate	[N-acetyl-alpha-D-galactosaminyl-(1->4)]2-[beta-D-glucosyl-(1->3)]-[N-acetyl-alpha-D-galactosaminyl-(1->4)]2-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate	C111H181N7O41P2	[N-acetyl-alpha-D-galactosaminyl-(1->4)]2-[beta-D-glucosyl-(1->3)]-[N-acetyl-alpha-D-galactosaminyl-(1->4)]2-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-)	2331.59470	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2,4-diacetamido-2,4,6-trideoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose	alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-[beta-D-Glc-(1->3)]-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate	alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-[beta-D-Glc-(1->3)]-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-)				pmid	16547029	16186480;	;formula	C111H181N7O41P2
chebi:80126				X-206		InChI=1S/C47H82O14/c1-12-37-42(9,52)19-18-38(57-37)43(10)23-29(6)47(55,61-43)44(11)20-17-35(58-44)40(49)46(54)28(5)21-26(3)36(60-46)24-45(53)27(4)14-16-34(59-45)30(7)33(48)22-32-15-13-25(2)39(56-32)31(8)41(50)51/h25-40,48-49,52-55H,12-24H2,1-11H3,(H,50,51)/t25-,26-,27-,28+,29+,30-,31+,32+,33+,34+,35-,36+,37-,38+,39-,40+,42+,43-,44-,45+,46+,47+/m0/s1	CC[C@@H]1O[C@H](CC[C@@]1(C)O)[C@]1(C)C[C@@H](C)[C@@](O)(O1)[C@]1(C)CC[C@H](O1)[C@@H](O)[C@]1(O)O[C@H](C[C@@]2(O)O[C@H](CC[C@@H]2C)[C@@H](C)[C@H](O)C[C@H]2CC[C@H](C)[C@H](O2)[C@@H](C)C(O)=O)[C@@H](C)C[C@H]1C	871.14560	C47H82O14	XSBSGLXIQBCTKN-SARHNJKISA-N				kegg	C15847;	;formula	C47H82O14
chebi:98649				LSM-10028		AAENOGRDWGDRJO-UMQWNRPGSA-N	InChI=1S/C31H34F3N3O4/c1-20-16-37(21(2)18-38)29(39)25-13-7-6-12-24(25)23-11-5-4-10-22(23)19-41-28(20)17-36(3)30(40)35-27-15-9-8-14-26(27)31(32,33)34/h4-15,20-21,28,38H,16-19H2,1-3H3,(H,35,40)/t20-,21-,28-/m1/s1	569.616	C31H34F3N3O4	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=CC=C4C(F)(F)F)[C@H](C)CO				lincs	LSM-10028;	;formula	C31H34F3N3O4
chebi:109149				N-(4-fluorophenyl)-3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)thio]propanamide		InChI=1S/C16H13FN4O2S/c17-12-1-3-13(4-2-12)19-14(22)7-10-24-16-21-20-15(23-16)11-5-8-18-9-6-11/h1-6,8-9H,7,10H2,(H,19,22)	C1=CC(=CC=C1NC(=O)CCSC2=NN=C(O2)C3=CC=NC=C3)F	344.365	AWFAHQNYGBLQIG-UHFFFAOYSA-N	C16H13FN4O2S		chebi:13248		lincs	LSM-20546;	;formula	C16H13FN4O2S
chebi:122742				2,2,2-trifluoro-N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C20H30F3N3O5S	InChI=1S/C20H30F3N3O5S/c1-13-9-25(3)14(2)11-31-17-8-15(24-32(28,29)12-20(21,22)23)6-7-16(17)19(27)26(4)10-18(13)30-5/h6-8,13-14,18,24H,9-12H2,1-5H3/t13-,14-,18+/m1/s1	481.531	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C	PLIZPBUQBLYJFD-LBTNJELSSA-N		chebi:24995		lincs	LSM-34185;	;formula	C20H30F3N3O5S
chebi:58503				adenosylcob(III)yrinate a,c-diamide(4-)		adenosylcob(III)yrinate a,c-diamide	OCNLJCZKGHKJGF-NQYRMHKHSA-H	InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-6/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1	C55H68CoN11O15	1182.12630	CC1=C2/N=C(/C=C3\\N=C([C@@H](CCC([O-])=O)C3(C)C)\\C(C)=C3/N([Co+]C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c(N)ncnc45)[C@H]([C@H](CC([O-])=O)[C@@]3(C)CCC([O-])=O)[C@]3(C)N=C\\1[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O		chebi:35755		formula	C55H68CoN11O15
chebi:114622				4-chloro-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-3-pyrazolecarboxamide		FDZQQPMIHMLKKM-UHFFFAOYSA-N	InChI=1S/C12H8ClF4N3O/c1-20-10(7(13)5-18-20)11(21)19-9-4-6(12(15,16)17)2-3-8(9)14/h2-5H,1H3,(H,19,21)	C12H8ClF4N3O	CN1C(=C(C=N1)Cl)C(=O)NC2=C(C=CC(=C2)C(F)(F)F)F	321.658				lincs	LSM-26084;	;formula	C12H8ClF4N3O
chebi:110376				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		InChI=1S/C26H26N4O5/c31-15-23-25-21(11-19(34-23)12-24(32)29-13-16-5-8-27-9-6-16)20-10-18(3-4-22(20)35-25)30-26(33)17-2-1-7-28-14-17/h1-10,14,19,21,23,25,31H,11-13,15H2,(H,29,32)(H,30,33)/t19-,21-,23+,25+/m0/s1	ZUFBUKYSNNXFMC-FEGXGRLVSA-N	C26H26N4O5	474.509	C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC5=CC=NC=C5				lincs	LSM-21825;	;formula	C26H26N4O5
chebi:71622				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc		alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine	NIGUVXFURDGQKZ-UQTBNESHSA-N	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc	sialyl Lewis(x)	InChI=1S/C31H52N2O23/c1-8-17(41)20(44)21(45)28(50-8)54-25-16(33-10(3)38)27(47)51-14(7-36)23(25)53-29-22(46)26(19(43)13(6-35)52-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27+,28-,29-,31-/m0/s1	820.74420	Neu5Aca2-3Galb1-4(Fuca1-3)GlcNAcb	Neu5Acalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	C31H52N2O23	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose		chebi:61711		pmid	19443021	25568069;	;formula	C31H52N2O23;	;reaxys	4780493
chebi:116474				3-(3,4,5-trimethoxyphenyl)propanoic acid [2-(3,5-dimethoxyanilino)-2-oxoethyl] ester		C22H27NO8	InChI=1S/C22H27NO8/c1-26-16-10-15(11-17(12-16)27-2)23-20(24)13-31-21(25)7-6-14-8-18(28-3)22(30-5)19(9-14)29-4/h8-12H,6-7,13H2,1-5H3,(H,23,24)	COC1=CC(=CC(=C1)NC(=O)COC(=O)CCC2=CC(=C(C(=C2)OC)OC)OC)OC	DVYYGZOSLREYPL-UHFFFAOYSA-N	433.453		chebi:51681		lincs	LSM-27928;	;formula	C22H27NO8
chebi:127073				(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C31H45Cl2N3O4	HDXBPNDJZFTSGZ-QMXNRGECSA-N	594.614	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC(=C(C=C3)Cl)Cl	InChI=1S/C31H45Cl2N3O4/c1-21-17-36(22(2)20-37)31(38)26-16-25(34(4)5)11-13-29(26)40-23(3)9-7-8-14-39-30(21)19-35(6)18-24-10-12-27(32)28(33)15-24/h10-13,15-16,21-23,30,37H,7-9,14,17-20H2,1-6H3/t21-,22+,23-,30+/m1/s1		chebi:24995		lincs	LSM-38636;	;formula	C31H45Cl2N3O4
chebi:129998				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		POZMERGFKROZOJ-UYLMIGBBSA-N	C1CC1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F	519.514	InChI=1S/C26H28F3N3O5/c27-26(28,29)15-3-5-16(6-4-15)31-25(35)32-17-7-8-21-19(9-17)20-10-18(36-22(13-33)24(20)37-21)11-23(34)30-12-14-1-2-14/h3-9,14,18,20,22,24,33H,1-2,10-13H2,(H,30,34)(H2,31,32,35)/t18-,20-,22-,24+/m0/s1	C26H28F3N3O5				lincs	LSM-41549;	;formula	C26H28F3N3O5
chebi:73342				Ala-Asp-Pro		YSMPVONNIWLJML-FXQIFTODSA-N	L-Ala-L-Asp-L-Pro	ADP	C12H19N3O6	301.29580	InChI=1S/C12H19N3O6/c1-6(13)10(18)14-7(5-9(16)17)11(19)15-4-2-3-8(15)12(20)21/h6-8H,2-5,13H2,1H3,(H,14,18)(H,16,17)(H,20,21)/t6-,7-,8-/m0/s1	L-alanyl-L-alpha-aspartyl-L-proline	C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(O)=O	A-D-P		chebi:47923		formula	C12H19N3O6
chebi:71134				N-(2-hydroxypentacosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		InChI=1S/C48H93NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-36-42(52)47(56)49-40(38-57-48-46(55)45(54)44(53)43(37-50)58-48)41(51)35-32-29-26-24-21-22-25-28-31-34-39(2)3/h32,35,39-46,48,50-55H,4-31,33-34,36-38H2,1-3H3,(H,49,56)/b35-32+/t40-,41+,42?,43+,44+,45-,46+,48+/m0/s1	CXCZMCIMDNFMSO-HUPAPQMDSA-N	CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	C48H93NO9	828.25330	1-O-beta-D-glucosyl-N-(2-hydroxypentacosanoyl)-15-methylhexadecasphing-4-enine		chebi:70815		formula	C48H93NO9
chebi:59332				2-aminopropiophenone		1-aminoethyl phenyl ketone	InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3	CC(N)C(=O)c1ccccc1	C9H11NO	149.18970	PUAQLLVFLMYYJJ-UHFFFAOYSA-N	2-amino-1-phenylpropan-1-one		chebi:26292		cas	5265-18-9;	;beilstein	971307;	;formula	C9H11NO
chebi:58475				5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-)		C9H13N4O8P	5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide	NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1N	5-amino-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide	5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide dianion	336.19640	InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/p-2/t3-,5-,6-,9-/m1/s1	NOTGFIUVDGNKRI-UUOKFMHZSA-L				beilstein	6669264;	;formula	C9H13N4O8P
chebi:32343				ent-6beta-Hydroxybuphanisine		C17H19NO4	InChI=1S/C17H19NO4/c1-20-10-2-3-17-4-5-18(15(17)6-10)16(19)11-7-13-14(8-12(11)17)22-9-21-13/h2-3,7-8,10,15-16,19H,4-6,9H2,1H3/t10-,15+,16+,17+/m1/s1	ent-6beta-Hydroxybuphanisine	CO[C@H]1C[C@@H]2N3CC[C@@]2(C=C1)c1cc2OCOc2cc1[C@@H]3O	VCFGXYUXSWZFDE-GEMNNEOKSA-N	301.338				kegg	C12191;	;formula	C17H19NO4
chebi:38694				bicyclo[3.2.0]hepta-2,6-diene		InChI=1S/C7H8/c1-2-6-4-5-7(6)3-1/h1-2,4-7H,3H2	bicyclo[3.2.0]hepta-2,6-diene	PZWQRDVVVKIYLX-UHFFFAOYSA-N	C7H8	Bicyclo(3.2.0)hepta-2,6-diene	C1C=CC2C=CC12	92.13842				cas	2422-86-8;	;beilstein	2037021;	;formula	C7H8
chebi:107398				N-(4-phenylmethoxyphenyl)methanesulfonamide		ARUAGQGCXPFUOS-UHFFFAOYSA-N	CS(=O)(=O)NC1=CC=C(C=C1)OCC2=CC=CC=C2	C14H15NO3S	277.340	InChI=1S/C14H15NO3S/c1-19(16,17)15-13-7-9-14(10-8-13)18-11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3		chebi:35358		lincs	LSM-18752;	;formula	C14H15NO3S
chebi:75169				1-oleoyl-2-arachidonoyl-sn-glycerol-3-phosphoethanolamine		1-(9Z)-octadecenoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphoethanolamine	1-(9Z)-octadecenoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphoethanolamine	InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,41H,3-10,12,14-16,20,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,21-18-,24-22-,30-28-/t41-/m1/s1	1-C18:1(omega-9)-2-C20:4(omega-6)-phosphatidylethanolamine	(9Z,21R)-27-amino-24-hydroxy-24-oxido-18-oxo-19,23,25-trioxa-24lambda(5)-phosphaheptacos-9-en-21-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycero-3-phosphoethanolamine	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	C43H76NO8P	PE(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))	766.03920	PECSWFQRRFRZPW-BHPGJWMBSA-N		chebi:64674		formula	C43H76NO8P;	;lipid_maps_instance	LMGP02011196
chebi:86901				methyl 4-methoxycinnamate		methyl (2E)-3-(4-methoxyphenyl)prop-2-enoate	COC(=O)\\C=C\\c1ccc(OC)cc1	192.21120	C11H12O3	VEZIKIAGFYZTCI-VMPITWQZSA-N	InChI=1S/C11H12O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-8H,1-2H3/b8-5+	Methyl (E)-p-methoxycinnamate		chebi:17958	chebi:25235		cas	3901-07-3;	;reaxys	2208922;	;formula	C11H12O3;	;pmid	24367454
chebi:44090				4-methyl-5-\{(2E)-2-[(4-morpholin-4-ylphenyl)imino]-2,5-dihydropyrimidin-4-yl\}-1,3-thiazol-2-amine		4-methyl-5-{(2Z)-2-[(4-morpholin-4-ylphenyl)imino]-2,5-dihydropyrimidin-4-yl}-1,3-thiazol-2-amine	4-methyl-5-{(2E)-2-[(4-morpholin-4-ylphenyl)imino]-2,5-dihydropyrimidin-4-yl}-1,3-thiazol-2-amine	[H]N([H])c1nc(c(s1)C1=N/C(/N=C([H])C1([H])[H])=N/c1c([H])c([H])c(c([H])c1[H])N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])C([H])([H])[H]	368.45724	C18H20N6OS	InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-5,7H,6,8-11H2,1H3,(H2,19,21)/b22-18+	RPSZSAKYXPWBRR-RELWKKBWSA-N				pdbechem	MTZ;	;formula	C18H20N6OS
chebi:68325				bastadin 4		NWOWVTKBRVUTEE-PBUNXQQKSA-N	C34H25Br5N4O8	(8E,12E,25E)-4,16,21,31,36-pentabromo-17,32-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2(20,23).1(3,7).1(14,18)]octatriaconta-1(32),3(38),4,6,8,14(37),15,17,20,22,30,33,35-tridecaene-11,26-dione	InChI=1S/C34H25Br5N4O8/c35-20-3-1-16-5-7-40-33(46)25(43-49)13-18-9-21(36)30(44)28(15-18)51-32-22(37)10-17(11-23(32)38)12-24(42-48)34(47)41-8-6-19-2-4-26(31(45)29(19)39)50-27(20)14-16/h1-5,7,9-11,14-15,44-45,48-49H,6,8,12-13H2,(H,40,46)(H,41,47)/b7-5+,42-24+,43-25+	O\\N=C1/Cc2cc(Br)c(Oc3cc(C\\C(C(=O)N\\C=C\\c4ccc(Br)c(Oc5ccc(CCNC1=O)c(Br)c5O)c4)=N/O)cc(Br)c3O)c(Br)c2	1017.10400		chebi:24983	chebi:24995	chebi:37407		reaxys	18860975;	;formula	C34H25Br5N4O8;	;pmid	21214221
chebi:53782				N-chlorotoluene-p-sulfonamide		C7H8ClNO2S	NXTVQNIVUKXOIL-UHFFFAOYSA-N	205.66200	InChI=1S/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,1H3	N-chloro-4-methylbenzenesulfonamide	N-chloro-p-toluenesulfonamide	Cc1ccc(cc1)S(=O)(=O)NCl		chebi:35358		cas	144-86-5;	;beilstein	1955353;	;formula	C7H8ClNO2S
chebi:85940				(6Z,9Z,11E)-octadecatrienoyl-CoA		1027.94800	OSAKHLZULJEFTD-FJHKCSJXSA-N	cis,cis,trans-6,9,11-octadecatrienoyl-coenzyme A	InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-12,14-15,26-28,32-34,38,49-50H,4-8,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9+,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1	cis6,cis9,trans11-octadecatrienoyl-coenzyme A	(6Z,9Z,11E)-octadecatrienoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(6Z,9Z,11E)-octa-6,9,11-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	cis,cis,trans-6,9,11-octadecatrienoyl-CoA	cis6,cis9,trans11-octadecatrienoyl-CoA	C39H64N7O17P3S	CCCCCC\\C=C\\C=C/C\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:33184	chebi:51006		formula	C39H64N7O17P3S
chebi:67466				ivain II		InChI=1S/C28H42O9/c1-15(2)24(31)36-21-8-7-20-26(6,22-12-19-9-10-32-25(19)37-22)16(3)11-23(35-18(5)30)27(20,13-33-17(4)29)28(21)14-34-28/h15-16,19-23,25H,7-14H2,1-6H3/t16-,19-,20-,21+,22+,23+,25+,26+,27+,28-/m1/s1	C28H42O9	PWKXWHAZACEABO-LIPLWNDUSA-N	(1R,2S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylpropanoate	522.62770	CC(C)C(=O)O[C@H]1CC[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1		chebi:133131	chebi:47622		cas	79495-90-2;	;reaxys	21534273;	;formula	C28H42O9;	;pmid	21539300
chebi:133180				N(5)-acetylornithine zwitterion		delta-acetylornithine zwitterion	C(CCNC(=O)C)C(C([O-])=O)[NH3+]	InChI=1S/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)	SRXKAYJJGAAOBP-UHFFFAOYSA-N	174.198	C7H14N2O3	N-delta-acetylornithine	N(delta)-acetylornithine zwitterion	5-acetamido-2-azaniumylpentanoate		chebi:78608		formula	C7H14N2O3
chebi:994				cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate		N\\C(C([O-])=O)=C(\\C=C/C=O)C([O-])=O	KACPVQQHDVBVFC-OIFXTYEKSA-L	InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-2/b2-1-,5-4-	(2Z)-2-amino-3-[(1Z)-3-oxoprop-1-en-1-yl]but-2-enedioate	C7H5NO5	183.11834		chebi:29044		beilstein	10167875;	;reaxys	10167875;	;formula	C7H5NO5
chebi:73596				Lys-Thr-Pro-Pro		K-T-P-P	ZVXSESPJMKNIQA-YXMSTPNBSA-N	KTPP	L-lysyl-L-threonyl-L-prolyl-L-proline	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O	C20H35N5O6	441.52180	InChI=1S/C20H35N5O6/c1-12(26)16(23-17(27)13(22)6-2-3-9-21)19(29)24-10-4-7-14(24)18(28)25-11-5-8-15(25)20(30)31/h12-16,26H,2-11,21-22H2,1H3,(H,23,27)(H,30,31)/t12-,13+,14+,15+,16+/m1/s1	L-Lys-L-Thr-L-Pro-L-Pro		chebi:48030		formula	C20H35N5O6
chebi:73499				Glu-Ile-Val		INGJLBQKTRJLFO-UKJIMTQDSA-N	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O	359.41800	L-alpha-glutamyl-L-isoleucyl-L-valine	C16H29N3O6	L-Glu-L-Ile-L-Val	EIV	E-I-V	InChI=1S/C16H29N3O6/c1-5-9(4)13(15(23)18-12(8(2)3)16(24)25)19-14(22)10(17)6-7-11(20)21/h8-10,12-13H,5-7,17H2,1-4H3,(H,18,23)(H,19,22)(H,20,21)(H,24,25)/t9-,10-,12-,13-/m0/s1		chebi:47923		formula	C16H29N3O6
chebi:39393				silafluofen		InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12-17-24(26)25(19-20)28-22-10-6-5-7-11-22/h5-7,10-17,19H,4,8-9,18H2,1-3H3	C25H29FO2Si	CCOc1ccc(cc1)[Si](C)(C)CCCc1ccc(F)c(Oc2ccccc2)c1	HPYNBECUCCGGPA-UHFFFAOYSA-N	(4-ethoxyphenyl)[3-(4-fluoro-3-phenoxyphenyl)propyl]dimethylsilane	408.58050		chebi:35618		cas	105024-66-6;	;kegg	C18412;	;formula	C25H29FO2Si;	;agr	IND43670552;	;patent	CN101606531	CN101356924;	;reaxys	11330565;	;pmid	12749190
chebi:52921				sulforhodamine G anion		529.60500	4-[3,6-bis(ethylamino)-2,7-dimethylxanthenium-9-yl]benzene-1,3-disulfonate	LPNXPMVQMFVPTF-UHFFFAOYSA-M	sulforhodamine G (1-)	CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C	InChI=1S/C25H26N2O7S2/c1-5-26-20-12-22-18(9-14(20)3)25(19-10-15(4)21(27-6-2)13-23(19)34-22)17-8-7-16(35(28,29)30)11-24(17)36(31,32)33/h7-13,26-27H,5-6H2,1-4H3,(H-,28,29,30,31,32,33)/p-1	C25H25N2O7S2		chebi:33554		formula	C25H25N2O7S2
chebi:4579				dihydropinosylvin		5-(2-phenylethyl)benzene-1,3-diol	LDBYHULIXFIJAZ-UHFFFAOYSA-N	C14H14O2	Oc1cc(O)cc(CCc2ccccc2)c1	214.25980	5-(2-phenylethyl)resorcinol	dihydropinosylvin	InChI=1S/C14H14O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,15-16H,6-7H2				kegg	C10254;	;formula	C14H14O2;	;lipid_maps_instance	LMPK13090034;	;cas	14531-52-3;	;patent	WO03049713;	;reaxys	2050839;	;pmid	23672042	15679323	1536925;	;knapsack	C00002878;	;metacyc	CPD-6963
chebi:81775				pefurazoate		rac-pent-4-en-1-yl 2-[(2-furylmethyl)(1H-imidazol-1-ylcarbonyl)amino]butanoate	345.39290	4-Pentenyl 2-((2-furanylmethyl)(1H-imidazol-1-ylcarbonyl)amino)butanoate	rac-pefurazoate	C18H23N3O4	(RS)-pefurazoate	racemic pefurazoate	Pent-4-enyl N-furfuryl-N-imidazol-1-ylcarbonyl-DL-homoalaninate	(+-)-pefurazoate				pesticides	pefurazoate;	;kegg	C18480;	;formula	C18H23N3O4;	;cas	101903-30-4;	;patent	WO2011108760;	;reaxys	13251451
chebi:65771				6'',7''-dihydro-5',5'''-dicapsaicin		610.82380	(6E)-N-[(2',6-dihydroxy-3',5-dimethoxy-5'-{[(8-methylnonanoyl)amino]methyl}biphenyl-3-yl)methyl]-8-methylnon-6-enamide	C36H54N2O6	VONRPUZNFPTEEM-RVDMUPIBSA-N	InChI=1S/C36H54N2O6/c1-25(2)15-11-7-9-13-17-33(39)37-23-27-19-29(35(41)31(21-27)43-5)30-20-28(22-32(44-6)36(30)42)24-38-34(40)18-14-10-8-12-16-26(3)4/h11,15,19-22,25-26,41-42H,7-10,12-14,16-18,23-24H2,1-6H3,(H,37,39)(H,38,40)/b15-11+	COc1cc(CNC(=O)CCCCCCC(C)C)cc(c1O)-c1cc(CNC(=O)CCCC\\C=C\\C(C)C)cc(OC)c1O		chebi:29347	chebi:46931	chebi:25235		chemspider	8659280;	;reaxys	9536502;	;formula	C36H54N2O6;	;pmid	12932131
chebi:22070				S-pyruvylglutathione		S-pyruvylglutathione	S-pyruvoylglutathione		chebi:18126		
chebi:28031		chebi:26324	chebi:8513		prostaglandin E3		Prostaglandin E3	9-oxo-11R,15S-dihydroxy-5Z,13E,17Z-prostatrienoic acid	350.44920	InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1	CC\\C=C/C[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC(O)=O	CBOMORHDRONZRN-QLOYDKTKSA-N	(5Z,11alpha,13E,15S,17Z)-11,15-dihydroxy-9-oxoprosta-5,13,17-trien-1-oic acid	C20H30O5	PGE3	(5Z,13E,15S,17Z)-11alpha,15-dihydroxy-9-oxoprosta-5,13,17-trien-1-oic acid		chebi:26338		cas	802-31-3;	;beilstein	2899956;	;kegg	C06439;	;formula	C20H30O5;	;lipid_maps_instance	LMFA03010135
chebi:16464		chebi:15059	chebi:974	chebi:26592	chebi:9004		salicyl alcohol		InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2	2-(hydroxymethyl)phenol	Saligenin	Salicyl alcohol	C7H8O2	salicyl alcohol	2-(Hydroxymethyl)phenol	OCc1ccccc1O	CQRYARSYNCAZFO-UHFFFAOYSA-N	2-Hydroxybenzyl alcohol	124.13722		chebi:24679	chebi:33857		lincs	LSM-20004;	;kegg	C02323	D05790;	;pdbechem	SA9;	;formula	C7H8O2;	;cas	90-01-7;	;reaxys	1907195;	;pmid	22770225	25010147
chebi:28070		chebi:9894	chebi:27228	chebi:46247		uridine 2'-phosphate		2'-uridylic acid	Uridine 2'-monophosphate	324.18130	OC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)n1ccc(=O)[nH]c1=O	C9H13N2O9P	HQIDPEYTETUCNF-XVFCMESISA-N	Uridine 2'-phosphate	InChI=1S/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1		chebi:37651	chebi:27237		cas	131-83-9;	;beilstein	50670;	;pdbechem	U2P;	;kegg	C03031;	;formula	C9H13N2O9P
chebi:82830				sphingosine-based sphingolipid		C19H35NO3R2	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[*])NC([*])=O	Sphing-4-enine-based sphingolipid				formula	C19H35NO3R2
chebi:53124				2-fluoroacetamide		2-fluoroacetamide	NC(=O)CF	C2H4FNO	Fluoracetamide	Fluoroacetic acid amide	FVTWJXMFYOXOKK-UHFFFAOYSA-N	77.05770	InChI=1S/C2H4FNO/c3-1-2(4)5/h1H2,(H2,4,5)	Monofluoroacetamide	Fluoroacetamide		chebi:48849		cas	640-19-7;	;beilstein	1739054;	;kegg	C18675;	;formula	C2H4FNO
chebi:89584				PC(14:0/22:5(7Z,10Z,13Z,16Z,19Z))		Phosphatidylcholine(14:0/22:5n3)	PC(14:0/22:5)	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	(2-{[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	PC(14:0/22:5w3)	Phosphatidylcholine(36:5)	SFEMWZZGMMRGCX-DYPKKMQZSA-N	PC(36:5)	GPCho(14:0/22:5w3)	1-Myristoyl-2-docosapentaenoyl-sn-glycero-3-phosphocholine	GPCho(14:0/22:5)	Phosphatidylcholine(14:0/22:5w3)	GPCho(36:5)	Lecithin	PC aa C36:5	780.067	Phosphatidylcholine(14:0/22:5)	C44H78NO8P	GPCho(14:0/22:5n3)	PC(14:0/22:5n3)	InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,25,27,42H,6-7,9,11-13,15,17-18,21,24,26,28-41H2,1-5H3/b10-8-,16-14-,20-19-,23-22-,27-25-/t42-/m1/s1		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07891;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H78NO8P
chebi:39930				(3R)-3-hydroxy-8'-apo-beta-carotenol		(3R)-3-HYDROXY-8'-APOCAROTENOL	(3R)-8'-apo-beta-carotene-3,8'-diol	FNAJVVMDXCOSFY-QCPGYTKSSA-N	C30H42O2	434.65330	beta-citraurol	InChI=1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t28-/m1/s1	(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol	C\\C(CO)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C				beilstein	5454082;	;drugbank	DB02253;	;pdbechem	3ON;	;formula	C30H42O2
chebi:111209				7-[3-[4-(2-ethoxyphenyl)-1-piperazinyl]-2-hydroxypropoxy]-4-methyl-1-benzopyran-2-one		CCOC1=CC=CC=C1N2CCN(CC2)CC(COC3=CC4=C(C=C3)C(=CC(=O)O4)C)O	C25H30N2O5	InChI=1S/C25H30N2O5/c1-3-30-23-7-5-4-6-22(23)27-12-10-26(11-13-27)16-19(28)17-31-20-8-9-21-18(2)14-25(29)32-24(21)15-20/h4-9,14-15,19,28H,3,10-13,16-17H2,1-2H3	SRSKROFDORFLPK-UHFFFAOYSA-N	438.517				lincs	LSM-22665;	;formula	C25H30N2O5
chebi:85907				9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA		InChI=1S/C43H64N7O19P3S/c1-23(26-8-9-27-28-7-6-24-18-25(51)10-12-42(24,5)43(28,57)14-13-41(26,27)4)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h10,12,18,21-23,26-29,32-34,38,53-54,57H,6-9,11,13-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/t23-,26+,27-,28-,29+,32+,33+,34-,38+,41+,42-,43+/m0/s1	C43H64N7O19P3S	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	LADHGLGIICSZTL-ISEMAQJJSA-N	1107.99000	9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-coenzyme A		chebi:52135		metacyc	CPD-13743;	;formula	C43H64N7O19P3S;	;pmid	21987574
chebi:126714				(1S)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-[(1-methyl-4-imidazolyl)sulfonyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C28H31FN6O5S	WDKRTTJBBIHHEL-HSZRJFAPSA-N	InChI=1S/C28H31FN6O5S/c1-33-14-24(30-17-33)41(38,39)34-11-9-28(10-12-34)16-35(27(37)31-19-5-3-18(29)4-6-19)23(15-36)26-25(28)21-8-7-20(40-2)13-22(21)32-26/h3-8,13-14,17,23,32,36H,9-12,15-16H2,1-2H3,(H,31,37)/t23-/m1/s1	582.649	CN1C=C(N=C1)S(=O)(=O)N2CCC3(CC2)CN([C@@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)C(=O)NC6=CC=C(C=C6)F				lincs	LSM-38277;	;formula	C28H31FN6O5S
chebi:3437				carteolol		carteololum	carteolol	LWAFSWPYPHEXKX-UHFFFAOYSA-N	CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12	InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)	292.37340	5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinolin-2(1H)-one	Carteolol	C16H24N2O3		chebi:35681		wikipedia	Carteolol;	;beilstein	1221735;	;lincs	LSM-1541;	;kegg	C06874	D07624;	;formula	C16H24N2O3;	;drugbank	DB00521;	;cas	51781-06-7;	;patent	US3910924	DE2302027
chebi:127476				[(1S,2aR,8bR)-2-[(2-chlorophenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol		C1[C@H]2[C@H]([C@H](N2CC3=CC=CC=C3Cl)CO)C4=CC=CC=C4N1	C18H19ClN2O	InChI=1S/C18H19ClN2O/c19-14-7-3-1-5-12(14)10-21-16-9-20-15-8-4-2-6-13(15)18(16)17(21)11-22/h1-8,16-18,20,22H,9-11H2/t16-,17+,18+/m0/s1	KPOCFUKXMSWGQF-RCCFBDPRSA-N	314.810				lincs	LSM-39034;	;formula	C18H19ClN2O
chebi:92520				2-amino-1-(4-chlorophenyl)-4-(4-methylphenyl)-6-oxopyridine-3,5-dicarbonitrile		FSSSNHYWTOOXIH-UHFFFAOYSA-N	CC1=CC=C(C=C1)C2=C(C(=O)N(C(=C2C#N)N)C3=CC=C(C=C3)Cl)C#N	C20H13ClN4O	360.797	InChI=1S/C20H13ClN4O/c1-12-2-4-13(5-3-12)18-16(10-22)19(24)25(20(26)17(18)11-23)15-8-6-14(21)7-9-15/h2-9H,24H2,1H3				lincs	LSM-2651;	;formula	C20H13ClN4O
chebi:104512				N-[(4R,7R,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		459.622	InChI=1S/C26H41N3O4/c1-18-14-29(15-21-9-7-6-8-10-21)19(2)17-33-24-12-11-22(27-20(3)30)13-23(24)26(31)28(4)16-25(18)32-5/h11-13,18-19,21,25H,6-10,14-17H2,1-5H3,(H,27,30)/t18-,19-,25+/m1/s1	YEIJZPFIQUPCSE-RRQZXNHTSA-N	C26H41N3O4	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3		chebi:24995		lincs	LSM-15876;	;formula	C26H41N3O4
chebi:89377				PC(20:0/18:3(9Z,12Z,15Z))		Phosphatidylcholine(20:0/18:3w3)	Lecithin	C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(20:0/18:3w3)	(2-{[(2R)-3-(icosanoyloxy)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(20:0/18:3n3)	InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,24,44H,6-8,10,12-14,16,18-20,22-23,25-43H2,1-5H3/b11-9-,17-15-,24-21-/t44-/m1/s1	GPCho(20:0/18:3)	Phosphatidylcholine(38:3)	812.152	PC(20:0/18:3n3)	C46H86NO8P	ZDCCXTFOQDDLSE-LITWNLNFSA-N	PC aa C38:3	1-Arachidonyl-2-alpha-linolenoyl-sn-glycero-3-phosphocholine	1-Arachidonyl-2-a-linolenoyl-sn-glycero-3-phosphocholine	PC(20:0/18:3)	Phosphatidylcholine(20:0/18:3)	GPCho(20:0/18:3n3)	GPCho(38:3)	PC(20:0/18:3w3)	PC(38:3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08272;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H86NO8P;	;pmid	24023812
chebi:51639				5-carboxy-X-rhodamine triethylammonium salt		CC[NH+](CC)CC.[O-]C(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34	InChI=1S/C33H30N2O5.C6H15N/c36-32(37)20-9-10-21(24(17-20)33(38)39)27-25-15-18-5-1-11-34-13-3-7-22(28(18)34)30(25)40-31-23-8-4-14-35-12-2-6-19(29(23)35)16-26(27)31;1-4-7(5-2)6-3/h9-10,15-17H,1-8,11-14H2,(H-,36,37,38,39);4-6H2,1-3H3	N,N-diethylethanaminium 4-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium-9-yl)isophthalate	C39H45N3O5	635.79170	5-ROX	BUJRUSRXHJKUQE-UHFFFAOYSA-N				formula	C39H45N3O5
chebi:9999				Viscidulin B		InChI=1S/C17H22O5/c1-7-5-11(20-9(3)18)13-8(2)16(19)21-15(13)14-10(7)6-12-17(14,4)22-12/h8,10-15H,1,5-6H2,2-4H3/t8-,10-,11-,12?,13+,14-,15-,17?/m0/s1	C[C@H]1[C@H]2[C@H](OC1=O)[C@@H]1[C@@H](CC3OC13C)C(=C)C[C@@H]2OC(C)=O	CZIGIXZHIBZWBA-MGCWZZKMSA-N	C17H22O5	Viscidulin B	306.354		chebi:37667		cas	35144-10-6;	;kegg	C09587;	;knapsack	C00003392;	;formula	C17H22O5
chebi:86776				lignin cw compound-213		CC(=O)OCC=1C=CC(=C(C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O	InChI=1S/C27H32O12/c1-15(28)35-13-19-8-9-21(22(10-19)32-5)39-25(14-36-16(2)29)26(37-17(3)30)20-11-23(33-6)27(38-18(4)31)24(12-20)34-7/h8-12,25-26H,13-14H2,1-7H3	548.1893764639999	RQXBRGOHYAIWAB-UHFFFAOYSA-N	C27H32O12				formula	C27H32O12
chebi:97770				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrazine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=NC=CN=C3	C24H31N5O5	469.534	InChI=1S/C24H31N5O5/c1-15-12-29(24(32)20-11-25-8-9-26-20)16(2)14-34-21-7-6-18(27-17(3)30)10-19(21)23(31)28(4)13-22(15)33-5/h6-11,15-16,22H,12-14H2,1-5H3,(H,27,30)/t15-,16+,22-/m1/s1	PQYPJTAQDSWLTB-ZMPRRUGASA-N		chebi:24995		lincs	LSM-9149;	;formula	C24H31N5O5
chebi:109038				N-butan-2-yl-3,8-dimethyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide		InChI=1S/C16H25NO3/c1-5-11(3)17-14(18)13-12(4)15(19)20-16(13)8-6-10(2)7-9-16/h10-11H,5-9H2,1-4H3,(H,17,18)	CCC(C)NC(=O)C1=C(C(=O)OC12CCC(CC2)C)C	279.375	GQCQSKSVHJCCJF-UHFFFAOYSA-N	C16H25NO3		chebi:50523		lincs	LSM-20436;	;formula	C16H25NO3
chebi:65079				trans,polycis-decaprenyl phosphate(2-)		(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl phosphate	omega, mono-E, poly-Z-decaprenyl phosphate	XBEJBEIXLWRYBT-DJNGBRKISA-L	C50H81O4P	trans,octa-cis-decaprenyl phosphate(2-)	(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl phosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])([O-])=O	trans,octacis-decaprenyl phosphate	InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/p-2/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39-	777.14950				metacyc	CPD-11994;	;formula	C50H81O4P;	;pmid	20637039
chebi:129840				LSM-41391		C23H24FN3O3	InChI=1S/C23H24FN3O3/c1-2-3-15-4-6-16(7-5-15)22-19-12-26(13-21(29)27(19)20(22)14-28)23(30)25-18-10-8-17(24)9-11-18/h2-11,19-20,22,28H,12-14H2,1H3,(H,25,30)/t19-,20-,22+/m0/s1	PXSSOCWCVDYTEO-JAXLGGSGSA-N	409.454	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F				lincs	LSM-41391;	;formula	C23H24FN3O3
chebi:110745				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[[4-(2-pyridinyl)phenyl]methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C)OC)C	C33H42N4O4	JEZVAYALKLQWEA-OXYPMYLPSA-N	558.712	InChI=1S/C33H42N4O4/c1-6-9-32(38)35-27-15-16-28-30(18-27)41-22-24(3)37(19-23(2)31(40-5)21-36(4)33(28)39)20-25-11-13-26(14-12-25)29-10-7-8-17-34-29/h7-8,10-18,23-24,31H,6,9,19-22H2,1-5H3,(H,35,38)/t23-,24+,31+/m1/s1		chebi:24995		lincs	LSM-22189;	;formula	C33H42N4O4
chebi:110155				2-(dimethylamino)-N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		LXUHOAUTESRKLV-MSYCTHLASA-N	InChI=1S/C26H36N4O4/c1-17-7-9-20(10-8-17)21-11-22-25(27-12-21)34-23(14-29(6)24(32)15-28(4)5)18(2)13-30(26(22)33)19(3)16-31/h7-12,18-19,23,31H,13-16H2,1-6H3/t18-,19+,23+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO	C26H36N4O4	468.589				lincs	LSM-21582;	;formula	C26H36N4O4
chebi:37518				7H-benzocycloheptene		AATMCCVYMZDTCD-UHFFFAOYSA-N	C1C=Cc2ccccc2C=C1	3,4-benzotropilidene	C11H10	142.19710	InChI=1S/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h2-9H,1H2	7H-benzo[7]annulene		chebi:37517		cas	264-09-5;	;beilstein	2038211;	;formula	C11H10
chebi:110118				LSM-21545		455.523	C25H30FN3O4	InChI=1S/C25H30FN3O4/c1-5-7-18-10-21-23(27-12-18)33-22(16(2)13-29(25(21)32)17(3)15-30)14-28(4)24(31)19-8-6-9-20(26)11-19/h5-12,16-17,22,30H,13-15H2,1-4H3/t16-,17-,22-/m1/s1	OYMACNCEHZXLLK-DRSNIGMVSA-N	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO				lincs	LSM-21545;	;formula	C25H30FN3O4
chebi:123243				N-[2-(1-cyclohexenyl)ethyl]-2,5-dimethoxybenzenesulfonamide		C16H23NO4S	325.425	InChI=1S/C16H23NO4S/c1-20-14-8-9-15(21-2)16(12-14)22(18,19)17-11-10-13-6-4-3-5-7-13/h6,8-9,12,17H,3-5,7,10-11H2,1-2H3	AUTAHAXBVMFIRR-UHFFFAOYSA-N	COC1=CC(=C(C=C1)OC)S(=O)(=O)NCCC2=CCCCC2		chebi:35358		lincs	LSM-34685;	;formula	C16H23NO4S
chebi:59205				carboprost(1-)		367.49960	15(S)-15-methyl-PGF2alpha(1-)	15(S)-15-methylprostaglandin F2alpha(1-)	InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/p-1/b7-5-,14-12+/t16-,17-,18+,19+,21+/m1/s1	(15S)-15-methyl-PGF2alpha(1-)	(5Z,9alpha,11beta,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oate	CCCCC[C@](C)(O)\\C=C\\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC([O-])=O	15(S)-15-methyl-PGF2alpha anion	DLJKPYFALUEJCK-WJDSMEDOSA-M	(15S)-15-methylprostaglandin F2alpha(1-)	(15S)-15-methylprostaglandin F2alpha anion	(15S)-15-methyl-PGF2alpha anion	C21H35O5	15(S)-15-methylprostaglandin F2alpha anion		chebi:35757		formula	C21H35O5
chebi:30136				alumane		[AlH3]	aluminium trihydride	30.00536	[H][Al]([H])[H]	alumane	AZDRQVAHHNSJOQ-UHFFFAOYSA-N	AlH3	alane	aluminum hydride	InChI=1S/Al.3H	trihydridoaluminium	aluminum trihydride				cas	7784-21-6;	;gmelin	245;	;formula	AlH3
chebi:124110				1-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-fluorophenyl)urea		PVQMHFFEVRVVRW-BATDWUPUSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO	619.106	C29H32ClFN4O6S	InChI=1S/C29H32ClFN4O6S/c1-18-15-35(19(2)17-36)28(37)25-14-23(33-29(38)32-22-8-6-21(31)7-9-22)10-13-26(25)41-27(18)16-34(3)42(39,40)24-11-4-20(30)5-12-24/h4-14,18-19,27,36H,15-17H2,1-3H3,(H2,32,33,38)/t18-,19-,27-/m0/s1		chebi:35358		lincs	LSM-35552;	;formula	C29H32ClFN4O6S
chebi:81112				Asparasaponin II		903.05830	RKFMVZQLJBGJKK-AAYAUBGESA-N	InChI=1S/C45H74O18/c1-19(18-57-40-36(53)34(51)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-38(55)35(52)39(29(17-47)61-42)62-41-37(54)33(50)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42+,43-,44-,45+/m0/s1	C45H74O18	C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O				kegg	C17470;	;formula	C45H74O18
chebi:132893				fangchinoline		(+)-fangchinoline	7-O-demethyltetrandrine	(1beta)-2,2'-dimethyl-6,6',12-trimethoxyberbaman-7-ol	C37H40N2O6	608.725	IIQSJHUEZBTSAT-VMPREFPWSA-N	O1C=2C=C3C(=CC2OC)CCN([C@H]3CC4=CC=C(OC=5C=C(C[C@@]6(N(CCC=7C6=C1C(O)=C(OC)C7)C)[H])C=CC5OC)C=C4)C	(1beta)-6,6',12-trimethoxy-2,2'-dimethylberbaman-7-ol	InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1	(+)-limacine		chebi:35618		wikipedia	Fangchinoline;	;cas	436-77-1;	;pmid	26512898	26408176	23401195	25872479	20208355	24568493	19764054	25645647	22720080	26893655	25754692	21418191	18161288	22130369	20030508	23112944	19428795	23596478	23452799	25539072	24856768;	;formula	C37H40N2O6;	;reaxys	78975
chebi:108429				6-amino-4-(5-bromo-2-thiophenyl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile		CCC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=C(S3)Br	351.223	InChI=1S/C13H11BrN4OS/c1-2-7-11-10(8-3-4-9(14)20-8)6(5-15)12(16)19-13(11)18-17-7/h3-4,10H,2,16H2,1H3,(H,17,18)	C13H11BrN4OS	HLGJPLKOLRFWEZ-UHFFFAOYSA-N				lincs	LSM-19805;	;formula	C13H11BrN4OS
chebi:94207				2-[(2,4-dichlorophenyl)methylthio]-5-pyridin-4-yl-1,3,4-oxadiazole		InChI=1S/C14H9Cl2N3OS/c15-11-2-1-10(12(16)7-11)8-21-14-19-18-13(20-14)9-3-5-17-6-4-9/h1-7H,8H2	OOXVVQWCARXVNF-UHFFFAOYSA-N	C14H9Cl2N3OS	338.213	C1=CC(=C(C=C1Cl)Cl)CSC2=NN=C(O2)C3=CC=NC=C3		chebi:23697		lincs	LSM-4829;	;formula	C14H9Cl2N3OS
chebi:77773				sodium selenide		Na2Se	VPQBLCVGUWPDHV-UHFFFAOYSA-N	InChI=1S/2Na.Se/q2*+1;-2	Disodium monoselenide	disodium selenide	[Na+].[Na+].[Se--]	124.94000				wikipedia	Sodium_selenide;	;cas	1313-85-5;	;reaxys	18899061	11325837;	;formula	Na2Se;	;pmid	22586468	5140687
chebi:100761				N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-4-oxanecarboxamide		InChI=1S/C21H32N2O7S/c1-28-18-4-2-3-5-20(18)31(26,27)23-17-7-6-16(30-19(17)14-24)8-11-22-21(25)15-9-12-29-13-10-15/h2-5,15-17,19,23-24H,6-14H2,1H3,(H,22,25)/t16-,17+,19-/m1/s1	C21H32N2O7S	456.555	BDFFQCHCBQOAPA-ZIFCJYIRSA-N	COC1=CC=CC=C1S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)C3CCOCC3				lincs	LSM-12135;	;formula	C21H32N2O7S
chebi:11010				(R)-phenyllactoyl-CoA		InChI=1S/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t18-,19-,22-,23-,24+,28-/m1/s1	(R)-3-phenyllactyl-CoA	(R)-3-phenyllactyl-coenzyme A	915.69300	FKMUDVUPQINOSF-NHZRKUKBSA-N	C30H44N7O18P3S	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)Cc1ccccc1	(R)-phenyllactoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2R)-2-hydroxy-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:17984		kegg	C16257;	;formula	C30H44N7O18P3S
chebi:67246				(+)-lariciresinol		4-[(2S,3R,4R)-4-(4-hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methoxyphenol	(+)-lariciresinol	Lariciresinol	C20H24O6	360.40100	MHXCIKYXNYCMHY-AUSJPIAWSA-N	COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c2ccc(O)c(OC)c2)ccc1O	InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1		chebi:35618	chebi:15734		wikipedia	Lariciresinol;	;kegg	C10646;	;formula	C20H24O6;	;cas	27003-73-2	83327-19-9;	;pmid	21679690	8262939	22218086	21138310	21973054;	;knapsack	C00000602;	;metacyc	CPD-8907
chebi:61825				alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)-1D-myo-inositol		InChI=1S/C36H63NO30/c37-11-15(47)27(10(5-42)61-32(11)64-30-20(52)18(50)17(49)19(51)21(30)53)63-34-23(55)28(13(45)8(3-40)59-34)65-35-24(56)29(14(46)9(4-41)60-35)66-36-25(57)31(26(62-36)6(43)1-38)67-33-22(54)16(48)12(44)7(2-39)58-33/h6-36,38-57H,1-5,37H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34-,35-,36+/m1/s1	alpha-Galp(1->3)-beta-Galf-(1->3)-Manp-(1->3)-Manp-(1->4)-GlcpN-(1->6)-myo-inositol	C36H63NO30	alpha-D-galactopyranosyl-(1->3)-beta-D-galactofuranosyl-(1->3)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->6)-1D-myo-inositol	989.87410	alpha-D-Gal-(1->3)-beta-D-Galf-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)-1D-myo-inositol	alphaGalp(1-3)betaGalf(1-3)alphaManp(1-3)alphaManp(1-4)alphaGlcpN(1-6)-myo-inositol	alpha-galactopyranosyl-(1->3)-beta-galactofuranosyl-(1->3)-alpha-mannopyranosyl-(1->3)alpha-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-glucopyranosyl-(1->6)-myo-inositol	[H][C@]1(O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]5O)[C@H](N)[C@H]4O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO	(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl alpha-D-galactopyranosyl-(1->3)-beta-D-galactofuranosyl-(1->3)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranoside	HBJREZCVRDBYIQ-VJJFYWEHSA-N	alpha-D-Galp-(1->3)-beta-D-Galf-(1->3)-Manp-(1->3)-Manp-(1->4)-GlcpN-(1->6)-myo-inositol				pmid	7818483;	;formula	C36H63NO30
chebi:114787				1-[cyclopropyl(oxo)methyl]-N-(2-hydroxyethyl)-N-(phenylmethyl)-2,3-dihydroindole-5-sulfonamide		InChI=1S/C21H24N2O4S/c24-13-12-22(15-16-4-2-1-3-5-16)28(26,27)19-8-9-20-18(14-19)10-11-23(20)21(25)17-6-7-17/h1-5,8-9,14,17,24H,6-7,10-13,15H2	400.493	C1CC1C(=O)N2CCC3=C2C=CC(=C3)S(=O)(=O)N(CCO)CC4=CC=CC=C4	USKCGFQIFFACFN-UHFFFAOYSA-N	C21H24N2O4S				lincs	LSM-26249;	;formula	C21H24N2O4S
chebi:106486				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(5-pyrimidinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		GKKKBEGITMWCFG-STSQHVNTSA-N	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CN=CN=C3)C)OC)C	469.577	C25H35N5O4	InChI=1S/C25H35N5O4/c1-6-24(31)28-20-7-8-21-22(9-20)34-15-18(3)30(13-19-10-26-16-27-11-19)12-17(2)23(33-5)14-29(4)25(21)32/h7-11,16-18,23H,6,12-15H2,1-5H3,(H,28,31)/t17-,18+,23+/m1/s1		chebi:24995		lincs	LSM-17844;	;formula	C25H35N5O4
chebi:33013				dodecahedrane		InChI=1S/C20H20/c1-2-5-7-3(1)9-10-4(1)8-6(2)12-11(5)17-13(7)15(9)19-16(10)14(8)18(12)20(17)19/h1-20H	OOHPORRAEMMMCX-UHFFFAOYSA-N	undecacyclo[9.9.0.0(2,9).0(3,7).0(4,20).0(5,18).0(6,16).0(8,15).0(10,14).0(12,19).0(13,17)]icosane	dodecahedrane	C20H20	C12C3C4C5C1C1C6C2C2C3C3C4C4C5C1C1C6C2C3C41	260.37280	(C20-Ih)[5]fullerane	hexadecahydro-5,2,1,6,3,4-[2,3]butanediyl[1,4]diylidenedipentaleno[2,1,6-cde:2',1',6'-gha]pentalene				cas	4493-23-6;	;beilstein	1880116;	;gmelin	1326921;	;formula	C20H20
chebi:107589				1-(4-chlorophenyl)-3-(2-furanylmethyl)thiourea		C12H11ClN2OS	InChI=1S/C12H11ClN2OS/c13-9-3-5-10(6-4-9)15-12(17)14-8-11-2-1-7-16-11/h1-7H,8H2,(H2,14,15,17)	266.748	C1=COC(=C1)CNC(=S)NC2=CC=C(C=C2)Cl	QTEYPAXEBVFYCM-UHFFFAOYSA-N				lincs	LSM-18945;	;formula	C12H11ClN2OS
chebi:64019				2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol]		InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2	C22H25F2NO4	OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1	2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol]	alpha,alpha'-(iminodimethylene)bis-(6-fluoro-2-chromanmethanol)	alpha,alpha'-(iminobismethylene)bis-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol)	405.43500	KOHIRBRYDXPAMZ-UHFFFAOYSA-N	1,1'-bis(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2,2'-iminodiethanol	1,1'-[bis(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)]-2,2'-iminodiethanol		chebi:35681		cas	99200-09-6;	;reaxys	8729344;	;formula	C22H25F2NO4
chebi:111560				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		NCIZYGIVVKAPIW-NMMYMHLASA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC=CC=C3)[C@@H](C)CO	C27H38N4O4	InChI=1S/C27H38N4O4/c1-18(2)28-27(34)29-23-13-9-12-22-25(23)35-24(16-30(5)15-21-10-7-6-8-11-21)19(3)14-31(26(22)33)20(4)17-32/h6-13,18-20,24,32H,14-17H2,1-5H3,(H2,28,29,34)/t19-,20+,24+/m1/s1	482.616				lincs	LSM-22974;	;formula	C27H38N4O4
chebi:92173				5-(2,5-dichlorophenyl)-N-(2,6-diethylphenyl)-2-furancarboxamide		XECIGFKOOKPZGH-UHFFFAOYSA-N	388.288	CCC1=C(C(=CC=C1)CC)NC(=O)C2=CC=C(O2)C3=C(C=CC(=C3)Cl)Cl	C21H19Cl2NO2	InChI=1S/C21H19Cl2NO2/c1-3-13-6-5-7-14(4-2)20(13)24-21(25)19-11-10-18(26-19)16-12-15(22)8-9-17(16)23/h5-12H,3-4H2,1-2H3,(H,24,25)				lincs	LSM-2204;	;formula	C21H19Cl2NO2
chebi:27575		chebi:22243	chebi:2476	chebi:40663	chebi:40964	chebi:34527		adenosine 5'-[gamma-thio]triphosphate		Adenosine 5-O-(3-thiotriphophate)	5'-O-(hydroxy{[hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl)adenosine	Adenosine 5'-(3-thio)triphosphate	C10H16N5O12P3S	Adenosine 5'-(gamma-thio)triphosphate	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O	523.24782	gamma-Thio-ATP	InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1	PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER	(gamma-S)ATP	ATP-gamma-S	ATP-gammaS	Adenosine 5'-O-(3-thiotriphosphate)	NLTUCYMLOPLUHL-KQYNXXCUSA-N				pdbechem	AGS;	;kegg	C04380;	;formula	523.24782	C10H16N5O12P3S;	;cas	35094-46-3;	;drugbank	DB02930;	;reaxys	1235595;	;pmid	3172247	1963568	8014879	15944274	6381639	2959372	9585557
chebi:112542				3-(2-fluorophenyl)-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		HYXYHDZNHQRBPW-LLGFUMIMSA-N	InChI=1S/C23H33FN6O4/c1-16-12-29(17(2)14-31)22(32)9-6-10-30-18(11-25-27-30)15-34-21(16)13-28(3)23(33)26-20-8-5-4-7-19(20)24/h4-5,7-8,11,16-17,21,31H,6,9-10,12-15H2,1-3H3,(H,26,33)/t16-,17+,21-/m1/s1	C23H33FN6O4	476.545	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@@H](C)CO		chebi:24995		lincs	LSM-23952;	;formula	C23H33FN6O4
chebi:123276				5,7-dimethyl-3-phenyldiazenyl-1H-pyrazolo[1,5-a]pyrimidin-2-one		InChI=1S/C14H13N5O/c1-9-8-10(2)19-13(15-9)12(14(20)18-19)17-16-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,18,20)	267.286	CC1=CC(=NC2=C(C(=O)NN12)N=NC3=CC=CC=C3)C	C14H13N5O	PTFOPVVIQROFDJ-UHFFFAOYSA-N				lincs	LSM-34718;	;formula	C14H13N5O
chebi:96728				(8S,9R)-9-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C23H35N5O4	445.556	InChI=1S/C23H35N5O4/c1-17-11-28(18(2)15-29)23(31)8-5-9-27-13-20(24-25-27)16-32-22(17)14-26(3)12-19-6-4-7-21(30)10-19/h4,6-7,10,13,17-18,22,29-30H,5,8-9,11-12,14-16H2,1-3H3/t17-,18-,22-/m0/s1	HYDPWGICXZADLJ-SPEDKVCISA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=CC=C3)O)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8107;	;formula	C23H35N5O4
chebi:51386				circumcoronene		InChI=1S/C54H18/c1-2-20-14-22-5-6-24-16-26-9-11-29-18-30-12-10-28-17-27-8-7-25-15-23-4-3-21-13-19(1)31-32(20)44-34(22)36(24)46-39(26)41(29)48-42(30)40(28)47-38(27)37(25)45-35(23)33(21)43(31)49-50(44)52(46)54(48)53(47)51(45)49/h1-18H	666.72072	ICKDBJSKNOTKDQ-UHFFFAOYSA-N	C54H18	c1cc2cc3ccc4cc5ccc6cc7ccc8cc9ccc%10cc%11ccc%12cc1c1c2c2c3c4c3c5c6c4c7c8c5c9c%10c6c%11c%12c1c1c2c3c4c5c61				beilstein	2495518;	;gmelin	2653231;	;formula	C54H18
chebi:83894				ceanothic acid		WLCHQSHZHFLMJH-VILVJDKQSA-N	(1R,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)-2-hydroxy-3,3,5a,5b,12b-pentamethyl-10-(prop-1-en-2-yl)octadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acid	InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,27+,28+,29-,30-/m0/s1	C30H46O5	CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H]([C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)C(O)=O)[C@@H]12)C(O)=O	486.68320		chebi:35692	chebi:35681		cas	21302-79-4;	;knapsack	C00029915;	;pmid	22989532	16595959	25174108	9276981;	;formula	C30H46O5;	;reaxys	2713500
chebi:96791				1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-phenylurea		HYHIJLYQTCYSKX-UEXGIBASSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3)N=N2)[C@H](C)CO	InChI=1S/C23H34N6O4/c1-17-12-29(18(2)15-30)22(31)10-7-11-28-13-20(25-26-28)16-33-21(17)14-27(3)23(32)24-19-8-5-4-6-9-19/h4-6,8-9,13,17-18,21,30H,7,10-12,14-16H2,1-3H3,(H,24,32)/t17-,18+,21-/m0/s1	C23H34N6O4	458.555		chebi:24995		lincs	LSM-8170;	;formula	C23H34N6O4
chebi:62646				cholesteryl 6-O-acyl-beta-D-glucoside		cholesteryl 6-O-acyl-beta-D-galactopyranoside	575.79630	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C	ACGlc	cholest-5-en-3-yl 6-O-acyl-beta-D-glucopyranoside	C34H55O7R		chebi:28034		formula	C34H55O7R
chebi:115903				N-[(5S,6R,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C27H34FN3O5	InChI=1S/C27H34FN3O5/c1-6-25(32)29-19-11-12-21-23(13-19)36-16-18(3)31(27(34)20-9-7-8-10-22(20)28)14-17(2)24(35-5)15-30(4)26(21)33/h7-13,17-18,24H,6,14-16H2,1-5H3,(H,29,32)/t17-,18+,24-/m1/s1	KOWUZEVVBMMFIA-NXMSCROESA-N	499.575	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C		chebi:24995		lincs	LSM-27360;	;formula	C27H34FN3O5
chebi:120784				4-cyclohexyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione		GKTJCTAQGYUVBZ-UHFFFAOYSA-N	C16H21N3OS	CC1=CC(=CC=C1)OCC2=NNC(=S)N2C3CCCCC3	303.424	InChI=1S/C16H21N3OS/c1-12-6-5-9-14(10-12)20-11-15-17-18-16(21)19(15)13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,18,21)		chebi:35618		lincs	LSM-32226;	;formula	C16H21N3OS
chebi:84069		chebi:45074		pentanal		C5H10O	Valeral	CCCCC=O	Valerylaldehyde	n-Pentanal	valeraldehyde	Valeric aldehyde	Pentyl aldehyde	pentanal	n-Valeraldehyde	HGBOYTHUEUWSSQ-UHFFFAOYSA-N	Amyl aldehyde	InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3	86.13230	Amylaldehyde	Valeryl aldehyde		chebi:35746		wikipedia	Pentanal;	;pdbechem	PTL;	;hmdb	HMDB31206;	;formula	C5H10O;	;cas	110-62-3;	;reaxys	1616304;	;metacyc	CPD-9053;	;pmid	25466114	25616527
chebi:122018				1-[[2-(1-benzotriazolyl)-1-oxoethyl]amino]-3-cyclohexylthiourea		IBPRMHMWTMPCPV-UHFFFAOYSA-N	InChI=1S/C15H20N6OS/c22-14(10-21-13-9-5-4-8-12(13)17-20-21)18-19-15(23)16-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,22)(H2,16,19,23)	C15H20N6OS	332.426	C1CCC(CC1)NC(=S)NNC(=O)CN2C3=CC=CC=C3N=N2				lincs	LSM-33461;	;formula	C15H20N6OS
chebi:51597				superphthalocyanine		c1ccc2c3nc(nc4nc(nc5[nH]c(nc6nc(nc7[nH]c(n3)c3ccccc73)c3ccccc63)c3ccccc53)c3ccccc43)c2c1	4(2)H-2,4,6,8,10-pentaaza-1,3,5,7,9(1,3)-pentaisoindolacyclodecaphane-1,3,5,8,10-pentaene	InChI=1S/C40H22N10/c1-2-12-22-21(11-1)31-41-32(22)47-34-25-15-5-6-16-26(25)36(43-34)49-38-29-19-9-10-20-30(29)40(45-38)50-39-28-18-8-7-17-27(28)37(44-39)48-35-24-14-4-3-13-23(24)33(42-35)46-31/h1-20H,(H2,41,42,43,44,45,46,47,48,49,50)	(2Z,11Z,19Z,28Z,38Z)-2,11,20,29,38,46,47,48,49,50-decaazaundecacyclo[37.6.1.1(3,10).1(12,19).1(21,28).1(30,37).0(4,9).0(13,18).0(22,27).0(31,36).0(40,45)]pentaconta-1(46),2,4,6,8,10(50),11,13,15,17,19,21(48),22,24,26,28,30,32,34,36,38,40,42,44-tetracosaene	RZZZFXPOFKWSOB-UHFFFAOYSA-N	C40H22N10	642.67008				beilstein	1203290;	;reaxys	1203290;	;formula	C40H22N10
chebi:125136				LSM-36598		USVXCIRVBCJGRA-UFRUDQCGSA-N	C20H21FN2O2S	InChI=1S/C20H21FN2O2S/c1-2-5-14-8-10-15(11-9-14)20-17-12-23(13-18(20)22-17)26(24,25)19-7-4-3-6-16(19)21/h2-11,17-18,20,22H,12-13H2,1H3/t17-,18+,20?	CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)S(=O)(=O)C4=CC=CC=C4F	372.458				lincs	LSM-36598;	;formula	C20H21FN2O2S
chebi:85910				9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oic acid		JHVIIDLZSOMCBJ-MPITXTFFSA-N	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C(O)=O	9alpha-hydroxy-3-oxo-23,24-dinorchol-4-en-22-oic acid	360.48710	C22H32O4	InChI=1S/C22H32O4/c1-13(19(24)25)16-6-7-17-18-5-4-14-12-15(23)8-9-21(14,3)22(18,26)11-10-20(16,17)2/h12-13,16-18,26H,4-11H2,1-3H3,(H,24,25)/t13-,16+,17-,18-,20+,21-,22+/m0/s1		chebi:47909		metacyc	CPD-13744;	;formula	C22H32O4;	;reaxys	5623885
chebi:97956				2-[(2R,5R,6R)-5-(cyclohexylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-(2-methoxyethyl)acetamide		COCCNC(=O)C[C@H]1CC[C@H]([C@@H](O1)CO)NC(=O)NC2CCCCC2	371.472	LJTZBZLXVQJQJX-OAGGEKHMSA-N	C18H33N3O5	InChI=1S/C18H33N3O5/c1-25-10-9-19-17(23)11-14-7-8-15(16(12-22)26-14)21-18(24)20-13-5-3-2-4-6-13/h13-16,22H,2-12H2,1H3,(H,19,23)(H2,20,21,24)/t14-,15-,16+/m1/s1				lincs	LSM-9335;	;formula	C18H33N3O5
chebi:62187				beta-D-Galp-(1->3)-[alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc		InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(60-34-26(52)23(49)28(13(6-40)59-34)61-32-24(50)21(47)17(43)10(3-37)56-32)12(5-39)58-31(15)54-7-14-19(45)29(16(30(53)55-14)36-9(2)42)62-33-25(51)22(48)18(44)11(4-38)57-33/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21+,22+,23-,24-,25-,26-,27-,28+,29-,30+,31-,32-,33+,34+/m1/s1	910.82210	beta-D-Gal-(1->3)-[alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-GalNAc	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	C34H58N2O26	beta-D-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-galactopyranose	HGXBSCVZKLUXAG-FBXZUAFASA-N				pmid	21402433;	;formula	C34H58N2O26
chebi:122420				2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[(2-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		439.505	C24H29N3O5	InChI=1S/C24H29N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-13,16,18,20,22,28H,14-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18+,20-,22+/m0/s1	WADXMENNSPGANR-PBNJOUANSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3OC				lincs	LSM-33863;	;formula	C24H29N3O5
chebi:130714				1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		XZCLZSCKQUIJEK-MRUHUIDDSA-N	C23H30N4O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CNC)[C@H](C)CO	426.510	InChI=1S/C23H30N4O4/c1-15-13-27(16(2)14-28)22(29)19-11-18(9-10-20(19)31-21(15)12-24-3)26-23(30)25-17-7-5-4-6-8-17/h4-11,15-16,21,24,28H,12-14H2,1-3H3,(H2,25,26,30)/t15-,16+,21-/m0/s1				lincs	LSM-42263;	;formula	C23H30N4O4
chebi:128537				1-[(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-4-ylethanone		C19H20BrN3O2	SMISTCVGXCUIKS-YJLNNSPDSA-N	InChI=1S/C19H20BrN3O2/c20-13-1-2-16-15(10-13)19-14(17(11-24)22-16)5-8-23(19)18(25)9-12-3-6-21-7-4-12/h1-4,6-7,10,14,17,19,22,24H,5,8-9,11H2/t14-,17+,19-/m0/s1	C1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)Br)CO)C(=O)CC4=CC=NC=C4	402.285				lincs	LSM-40091;	;formula	C19H20BrN3O2
chebi:73100				O-arachidoylcarnitine		O-eicosanoylcarnitine	eicosanoylcarnitine	O-icosanoylcarnitine	InChI=1S/C27H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h25H,5-24H2,1-4H3	CCCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	3-(icosanoyloxy)-4-(trimethylazaniumyl)butanoate	C27H53NO4	arachidoylcarnitine	455.71400	3-(icosanoyloxy)-4-(trimethylammonio)butanoate	SVJLJQBGUITFLI-UHFFFAOYSA-N	icosanoylcarnitine		chebi:33308	chebi:17387		hmdb	HMDB06460;	;pmid	23315938;	;formula	C27H53NO4
chebi:42758		chebi:37625	chebi:42756		aldehydo-D-glucose		Dextrose	aldehydo-D-gluco-hexose	D-glucose	180.15588	D-GLUCOSE IN LINEAR FORM	(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal	C6H12O6	InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1	Glucose	GZCGUPFRVQAUEE-SLPGGIOYSA-N	D(+)-Glucose	aldehydo-D-glucose	[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO		chebi:17634	chebi:37663		wikipedia	Glucose;	;beilstein	1724615;	;pdbechem	GLO;	;formula	180.15588	C6H12O6;	;gmelin	306224;	;cas	50-99-7;	;drugbank	DB01914
chebi:10061				Xanthinin		C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC=C1C(CC(C)=O)OC(C)=O	Xanthinin	DPSCQKGSAHTWSP-LPVYDGHXSA-N	InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3/t9-,14+,15-,16?/m0/s1	C17H22O5	306.354		chebi:37667		cas	580-49-4;	;kegg	C09602;	;knapsack	C00000313;	;formula	C17H22O5
chebi:17926		chebi:41604	chebi:24641	chebi:5788	chebi:24643	chebi:14415		hydrogenobyrinic acid		C45H60N4O14	880.97646	[H][C@]12N=C(\\C(C)=C3/N=C(/C=C4\\N=C(\\C(C)=C5/N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O	InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1	MYMATQFDUQLSCD-IPUCCYEASA-N	Hydrogenobyrinic acid	Hydrogenobyrinate	Hydrogenobyrinsaeure		chebi:26228		beilstein	4227766;	;drugbank	DB02460;	;kegg	C06399;	;formula	C45H60N4O14;	;cas	23599-55-5
chebi:111874				N-[(4S,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide		C29H39N3O5	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4	509.638	QPDXZJGVGOHLSD-IOKPGSKQSA-N	InChI=1S/C29H39N3O5/c1-19-15-32(16-21-10-11-21)20(2)18-37-26-13-12-22(14-24(26)29(34)31(3)17-27(19)36-5)30-28(33)23-8-6-7-9-25(23)35-4/h6-9,12-14,19-21,27H,10-11,15-18H2,1-5H3,(H,30,33)/t19-,20+,27-/m1/s1		chebi:24995		lincs	LSM-23287;	;formula	C29H39N3O5
chebi:99626				(2R,3R,3aS,9bS)-7-(1-cyclopentenyl)-1-[(2-fluorophenyl)-oxomethyl]-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CCCC4)[C@H]2N1C(=O)C5=CC=CC=C5F)CO	465.518	C26H28FN3O4	InChI=1S/C26H28FN3O4/c1-28(2)26(34)23-19(14-31)18-13-29-21(12-11-16(24(29)32)15-7-3-4-8-15)22(18)30(23)25(33)17-9-5-6-10-20(17)27/h5-7,9-12,18-19,22-23,31H,3-4,8,13-14H2,1-2H3/t18-,19-,22+,23-/m1/s1	QRPMBXIBVHHSCR-PJIZGREPSA-N		chebi:22475		lincs	LSM-11005;	;formula	C26H28FN3O4
chebi:82587				Sodium diethyldithiocarbamate		InChI=1S/C5H11NS2.Na/c1-3-6(4-2)5(7)8;/h3-4H2,1-2H3,(H,7,8);/q;+1/p-1	[Na+].CCN(CC)C([S-])=S	C5H10NNaS2	Ditiocarb sodium	171.25900	IOEJYZSZYUROLN-UHFFFAOYSA-M				cas	148-18-5;	;kegg	C19599;	;formula	C5H10NNaS2
chebi:35929				diethyl peroxide		CCOOCC	ethyl peroxide	90.12100	InChI=1S/C4H10O2/c1-3-5-6-4-2/h3-4H2,1-2H3	(ethylperoxy)ethane	RHMZKSWPMYAOAZ-UHFFFAOYSA-N	diethyl peroxide	C4H10O2	1-(ethylperoxy)ethane	1,1'-dioxydiethane		chebi:25702		cas	628-37-5;	;beilstein	1731371;	;gmelin	558548;	;formula	C4H10O2
chebi:107332				2-[4-[(1-cyclopentyl-5-tetrazolyl)-(6-quinolinyl)methyl]-1-piperazinyl]-1,3-benzothiazole		C27H28N8S	HHHPYTHYAAQJDO-UHFFFAOYSA-N	496.632	InChI=1S/C27H28N8S/c1-2-8-21(7-1)35-26(30-31-32-35)25(20-11-12-22-19(18-20)6-5-13-28-22)33-14-16-34(17-15-33)27-29-23-9-3-4-10-24(23)36-27/h3-6,9-13,18,21,25H,1-2,7-8,14-17H2	C1CCC(C1)N2C(=NN=N2)C(C3=CC4=C(C=C3)N=CC=C4)N5CCN(CC5)C6=NC7=CC=CC=C7S6				lincs	LSM-18686;	;formula	C27H28N8S
chebi:110391				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		441.478	InChI=1S/C23H27N3O6/c1-30-13-22(29)26-15-2-3-19-17(8-15)18-9-16(31-20(12-27)23(18)32-19)10-21(28)25-11-14-4-6-24-7-5-14/h2-8,16,18,20,23,27H,9-13H2,1H3,(H,25,28)(H,26,29)/t16-,18+,20+,23-/m1/s1	C23H27N3O6	DBZIBAKRSCOVBR-MRKDIWJRSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=NC=C4				lincs	LSM-21839;	;formula	C23H27N3O6
chebi:122151				5-bromo-N-(4-propan-2-ylphenyl)-2-furancarboxamide		AUKGEVZMXPNOHI-UHFFFAOYSA-N	CC(C)C1=CC=C(C=C1)NC(=O)C2=CC=C(O2)Br	InChI=1S/C14H14BrNO2/c1-9(2)10-3-5-11(6-4-10)16-14(17)12-7-8-13(15)18-12/h3-9H,1-2H3,(H,16,17)	C14H14BrNO2	308.171				lincs	LSM-33594;	;formula	C14H14BrNO2
chebi:88363				8,5'-diferulic acid		O(C=1C(O)=C(/C(=C\\C2=CC(OC)=C(O)C=C2)/C(=O)O)C=C(C1)/C=C/C(=O)O)C	C20H18O8	386.353	InChI=1S/C20H18O8/c1-27-16-9-11(3-5-15(16)21)8-14(20(25)26)13-7-12(4-6-18(22)23)10-17(28-2)19(13)24/h3-10,21,24H,1-2H3,(H,22,23)(H,25,26)/b6-4+,14-8+	8,5'-DiFA	Ferulic acid 8-5-dehydrodimer	5-8'-Dehydrodiferulic acid	DEPVSDIYICBTJE-SITOFEAGSA-N	(2E)-2-{5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid		chebi:51683	chebi:35692		agr	IND20539205	IND44357665;	;wikipedia	8\,5%27-Diferulic_acid;	;reaxys	7051946;	;formula	C20H18O8;	;pmid	20638694	15602607	11600039	12569404
chebi:76851				isoxazolin-5-one		InChI=1S/C3H3NO2/c5-3-1-2-4-6-3/h1-2,4H	1,2-oxazol-5(2H)-one	5(2H)-Isoxazolone	C3H3NO2	isoxazolin-5-one	85.06140	3-isoxazolin-5-one	HZVPJXOQDCOJRJ-UHFFFAOYSA-N	O=c1cc[nH]o1				cas	43228-53-1;	;reaxys	635995;	;formula	C3H3NO2;	;pmid	8889043
chebi:111204				N-[6-amino-2,4-dioxo-1-(phenylmethyl)-5-pyrimidinyl]-2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-methylacetamide		419.484	C16H17N7O3S2	XXYQHNSHYOLBFT-UHFFFAOYSA-N	InChI=1S/C16H17N7O3S2/c1-22(10(24)8-27-16-21-20-14(18)28-16)11-12(17)23(15(26)19-13(11)25)7-9-5-3-2-4-6-9/h2-6H,7-8,17H2,1H3,(H2,18,20)(H,19,25,26)	CN(C1=C(N(C(=O)NC1=O)CC2=CC=CC=C2)N)C(=O)CSC3=NN=C(S3)N		chebi:35683		lincs	LSM-22660;	;formula	C16H17N7O3S2
chebi:76564				(3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,17Z,20Z,23Z,26Z)-3-hydroxydotriaconta-17,20,23,26-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C53H90N7O18P3S	InChI=1S/C53H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h8-9,11-12,14-15,17-18,39-42,46-48,52,61,64-65H,4-7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/b9-8-,12-11-,15-14-,18-17-/t41-,42-,46-,47-,48+,52-/m1/s1	(3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoyl-coenzyme A	WGVPAMMHPYEHJA-HLEWXMEVSA-N	1238.30400	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(R)-3-hydroxy-(17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-coenzyme A	(R)-3-hydroxy-(17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA		chebi:15456	chebi:51006	chebi:20060	chebi:61910		formula	C53H90N7O18P3S
chebi:108323				2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)thio]acetic acid methyl ester		CCN1C(=NN=C1SCC(=O)OC)C2=CC=NC=C2	C12H14N4O2S	InChI=1S/C12H14N4O2S/c1-3-16-11(9-4-6-13-7-5-9)14-15-12(16)19-8-10(17)18-2/h4-7H,3,8H2,1-2H3	278.332	YBPFZJMRZBVTBK-UHFFFAOYSA-N				lincs	LSM-19699;	;formula	C12H14N4O2S
chebi:97695				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-N-(2-piperidin-1-ylethyl)-1-(pyridin-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C25H33N5O3	InChI=1S/C25H33N5O3/c31-17-20-19-16-29-21(8-6-9-22(29)32)23(19)30(15-18-7-2-3-10-26-18)24(20)25(33)27-11-14-28-12-4-1-5-13-28/h2-3,6-10,19-20,23-24,31H,1,4-5,11-17H2,(H,27,33)/t19-,20-,23+,24-/m0/s1	KUOHVPUFFVLNET-JVODISISSA-N	451.562	C1CCN(CC1)CCNC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@@H]3N2CC5=CC=CC=N5)CO		chebi:22475		lincs	LSM-9074;	;formula	C25H33N5O3
chebi:95145				LSM-6417		InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39?,40+,41-,42-,43+,44?,45+,47+,48+/m0/s1	C48H72O14	RRZXIRBKKLTSOM-BEQYTDCESA-N	873.079	CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)OC6C[C@@H](C([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)C)C		chebi:25106		lincs	LSM-6417;	;formula	C48H72O14
chebi:63791				lenalidomide		1-oxo-2-(2,6-dioxopiperidin-3-yl)-4-aminoisoindoline	lenalidomide	C13H13N3O3	259.26060	GOTYRUGSSMKFNF-UHFFFAOYSA-N	Nc1cccc2C(=O)N(Cc12)C1CCC(=O)NC1=O	Revlimid	InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)	3-(4-Amino-1-oxoisoindolin-2-yl)piperidine-2,6-dione	3-(4-amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione		chebi:35356		wikipedia	Lenalidomide;	;lincs	LSM-6187;	;kegg	D04687;	;formula	C13H13N3O3;	;cas	191732-72-6;	;drugbank	DB00480;	;pmid	22246035	22211836	22143062	21823830	22241792	22245805	21533608	21835953	22245427	22261445	22066855	22001752	22253550	22107129	22245806;	;reaxys	8335210
chebi:35309				(5S,6R)-beta-carotene 5,6-epoxide		C40H56O	RVCRIPILOFSMFG-MLLMWRMGSA-N	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]23O[C@@]2(C)CCCC3(C)C)C(C)(C)CCC1	InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+/t39-,40+/m0/s1	552.87204	(5S,6R)-beta-carotene 5,6-epoxide	(5S,6R)-5,6-epoxy-5,6-dihydro-beta,beta-carotene		chebi:27793		beilstein	1443891;	;formula	C40H56O
chebi:106865				N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylmethanesulfonamide		513.692	ORDOAKKGIRZCMJ-MTXNFPGFSA-N	InChI=1S/C25H43N3O6S/c1-18-15-28(19(2)17-29)25(30)22-14-21(26(4)5)11-12-23(22)34-20(3)10-8-9-13-33-24(18)16-27(6)35(7,31)32/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19-,20+,24-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C	C25H43N3O6S		chebi:24995		lincs	LSM-18220;	;formula	C25H43N3O6S
chebi:84951				1,2-tetradecanediol		230.38680	C14H30O2	tetradecylene glycol	CCCCCCCCCCCCC(O)CO	DWANEFRJKWXRSG-UHFFFAOYSA-N	Myristyl glycol	InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15/h14-16H,2-13H2,1H3	tetradecane-1,2-diol				cas	21129-09-9;	;reaxys	1721282;	;formula	C14H30O2
chebi:28553		chebi:26633	chebi:9095		selenocystine		NC(C[Se][Se]CC(N)C(O)=O)C(O)=O	334.09056	C6H12N2O4Se2	Selenocystine	JULROCUWKLNBSN-UHFFFAOYSA-N	3,3'-diselane-1,2-diylbis(2-aminopropanoic acid)	InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)	3,3'-Diselenobisalanine	3,3'-Diselenodialanine				beilstein	1969559;	;cas	1464-43-3;	;kegg	C05704;	;formula	C6H12N2O4Se2
chebi:7933				paromamine		N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O	(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside	323.34280	JGSMDVGTXBPWIM-HKEUSBCWSA-N	InChI=1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1	(1R)-O4-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-2-deoxy-streptamine	C12H25N3O7	4-O-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-2-deoxy-D-streptamine	Neomycin D	Paromamine				kegg	C01743;	;formula	C12H25N3O7;	;cas	534-47-4;	;reaxys	26713;	;pmid	17206729	5459627	6698890	19466609	4645948;	;metacyc	CPD-14125
chebi:119315				LSM-30764		LMVCYSKFVOVAPA-FHAGJXEFSA-N	InChI=1S/C27H37N3O4/c1-18(2)28-27(33)29(5)15-25-19(3)14-30(20(4)16-31)26(32)24-13-9-8-12-23(24)22-11-7-6-10-21(22)17-34-25/h6-13,18-20,25,31H,14-17H2,1-5H3,(H,28,33)/t19-,20-,25+/m1/s1	467.601	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	C27H37N3O4				lincs	LSM-30764;	;formula	C27H37N3O4
chebi:119165				LSM-30614		C30H34N2O5	502.602	InChI=1S/C30H34N2O5/c1-21-17-32(22(2)19-33)29(34)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-36-28(21)18-31(3)30(35)37-24-12-5-4-6-13-24/h4-16,21-22,28,33H,17-20H2,1-3H3/t21-,22+,28-/m1/s1	FCGPHHIJUXAVKG-RZIGYZOXSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OC4=CC=CC=C4)[C@@H](C)CO		chebi:35618		lincs	LSM-30614;	;formula	C30H34N2O5
chebi:128582				(1R,5S)-6-(cyclopropylmethyl)-7-[4-(3-pyridinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		305.417	C20H23N3	VZJRRPWIPSDEJJ-YOFSQIOKSA-N	InChI=1S/C20H23N3/c1-2-17(10-21-9-1)15-5-7-16(8-6-15)20-18-11-22-12-19(20)23(18)13-14-3-4-14/h1-2,5-10,14,18-20,22H,3-4,11-13H2/t18-,19+,20?	C1CC1CN2[C@@H]3CNC[C@H]2C3C4=CC=C(C=C4)C5=CN=CC=C5				lincs	LSM-40136;	;formula	C20H23N3
chebi:79023				icas#7		6R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-heptenoic acid	C22H27NO7	C[C@H](CC\\C=C\\C(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12	417.45230	OVHQEHRYORHTRQ-KXXILVSQSA-N	InChI=1S/C22H27NO7/c1-13(7-3-6-10-20(25)26)28-22-18(24)11-19(14(2)29-22)30-21(27)16-12-23-17-9-5-4-8-15(16)17/h4-6,8-10,12-14,18-19,22-24H,3,7,11H2,1-2H3,(H,25,26)/b10-6+/t13-,14+,18-,19-,22-/m1/s1	(2E,6R)-6-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}hept-2-enoic acid		chebi:79020	chebi:79024		cas	1355682-94-8;	;smid	icas%237%0D;	;reaxys	22233433;	;formula	C22H27NO7;	;pmid	22239548
chebi:62071		chebi:49196		2-cis-abscisate		abscisate(1-)	263.30900	JLIDBLDQVAYHNE-LXGGSRJLSA-M	2-cis-abscisate anion	2-cis-abscisic acid anion	abscisic acid anion	C15H19O4	CC(\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C)=C\\C([O-])=O	2-cis-abscisate(1-)	abscisate	InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-	abscisate anion		chebi:62432	chebi:35757		formula	C15H19O4
chebi:95319				1-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C30H33F3N4O6S/c1-19-16-37(20(2)18-38)28(39)25-15-23(35-29(40)34-22-11-9-21(10-12-22)30(31,32)33)13-14-26(25)43-27(19)17-36(3)44(41,42)24-7-5-4-6-8-24/h4-15,19-20,27,38H,16-18H2,1-3H3,(H2,34,35,40)/t19-,20+,27+/m0/s1	634.669	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO	PEHWLDDZWQGNOT-ASHZAFPQSA-N	C30H33F3N4O6S		chebi:35358		lincs	LSM-6675;	;formula	C30H33F3N4O6S
chebi:116432				4-methoxy-6-[5-(4-methoxyphenyl)-1,2-dihydropyrazol-3-ylidene]-1-cyclohexa-2,4-dienone		GOGNYRZAHFTUFH-UHFFFAOYSA-N	C17H16N2O3	COC1=CC=C(C=C1)C2=CC(=C3C=C(C=CC3=O)OC)NN2	296.321	InChI=1S/C17H16N2O3/c1-21-12-5-3-11(4-6-12)15-10-16(19-18-15)14-9-13(22-2)7-8-17(14)20/h3-10,18-19H,1-2H3				lincs	LSM-27886;	;formula	C17H16N2O3
chebi:122062				3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4-methylaniline		302.756	InChI=1S/C16H15ClN2O2/c1-11-2-4-13(9-14(11)17)19-18-10-12-3-5-15-16(8-12)21-7-6-20-15/h2-5,8-10,19H,6-7H2,1H3	CC1=C(C=C(C=C1)NN=CC2=CC3=C(C=C2)OCCO3)Cl	C16H15ClN2O2	AOLNBLUKJHZASN-UHFFFAOYSA-N				lincs	LSM-33505;	;formula	C16H15ClN2O2
chebi:61548				D-glucopyranose 6-phosphate(2-)		C6H11O9P	258.11990	NBSCHQHZLSJFNQ-GASJEMHNSA-L	OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1	6-O-phosphonato-D-glucopyranose	D-glucopyranose 6-phosphate	D-glucopyranose 6-phosphate dianion		chebi:61567		pmid	22846255;	;metacyc	D-glucopyranose-6-phosphate;	;formula	C6H11O9P;	;reaxys	4149794
chebi:105050				3-(4-bromophenyl)-4-(2-furanylmethyl)-1H-1,2,4-triazole-5-thione		336.208	C1=COC(=C1)CN2C(=NNC2=S)C3=CC=C(C=C3)Br	C13H10BrN3OS	InChI=1S/C13H10BrN3OS/c14-10-5-3-9(4-6-10)12-15-16-13(19)17(12)8-11-2-1-7-18-11/h1-7H,8H2,(H,16,19)	XTADONHSYKULFZ-UHFFFAOYSA-N				lincs	LSM-16413;	;formula	C13H10BrN3OS
chebi:10618				p-Aminobenzamidine dihydrochloride		C7H9N3.2HCl	p-Aminobenzamidine dihydrochloride	GHEHNICLPWTXJC-UHFFFAOYSA-N	Cl.Cl.NC(=N)c1ccc(N)cc1	InChI=1S/C7H9N3.2ClH/c8-6-3-1-5(2-4-6)7(9)10;;/h1-4H,8H2,(H3,9,10);2*1H				cas	2498-50-2;	;kegg	C11628;	;formula	C7H9N3.2HCl
chebi:38579				peptide pheromone		peptide pheromones		chebi:16670		
chebi:49244				(E,S)-alpha-bisabolene		(1S,9E)-bisabola-4,7(11),9-triene	(4S)-4-[(1E)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene	[H][C@@]1(CCC(C)=CC1)C(\\C)=C\\CC=C(C)C	YHBUQBJHSRGZNF-KEQVLUGWSA-N	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7+/t15-/m1/s1	C15H24	204.35106		chebi:49242		beilstein	2414203;	;formula	C15H24
chebi:95544				LSM-6923		FQANFRRZYSNNGV-OREGWCPLSA-N	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)CC3=CN=CC=C3)C=CC4=CC=CC=C4)[C@H](C)CO	514.616	C30H34N4O4	InChI=1S/C30H34N4O4/c1-21-18-34(22(2)20-35)30(37)26-14-25(12-11-23-8-5-4-6-9-23)17-32-29(26)38-27(21)19-33(3)28(36)15-24-10-7-13-31-16-24/h4-14,16-17,21-22,27,35H,15,18-20H2,1-3H3/t21-,22+,27+/m0/s1				lincs	LSM-6923;	;formula	C30H34N4O4
chebi:123294				1-(4-methoxy-2-nitrophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine		COC1=CC(=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=CC4=C(CCCC4)C=C3)[N+](=O)[O-]	431.507	C21H25N3O5S	InChI=1S/C21H25N3O5S/c1-29-18-7-9-20(21(15-18)24(25)26)22-10-12-23(13-11-22)30(27,28)19-8-6-16-4-2-3-5-17(16)14-19/h6-9,14-15H,2-5,10-13H2,1H3	FNKWINMDYOJBHR-UHFFFAOYSA-N				lincs	LSM-34736;	;formula	C21H25N3O5S
chebi:87155				N-[(Z)-dodec-2-enoyl]piperidine		VTWDGOQFLZYOQR-KAMYIIQDSA-N	C17H31NO	InChI=1S/C17H31NO/c1-2-3-4-5-6-7-8-9-11-14-17(19)18-15-12-10-13-16-18/h11,14H,2-10,12-13,15-16H2,1H3/b14-11-	C(CCCCCCC/C=C\\C(=O)N1CCCCC1)C	(Z)-1-(piperidin-1-yl)dodec-2-en-1-one	265.435	(2Z)-1-(piperidin-1-yl)dodec-2-en-1-one	N-[(2Z)-dodec-2-enoyl]piperidine	JM064		chebi:51751	chebi:29348		formula	C17H31NO
chebi:85844				phosphatidylcholine O-31:0		C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	706.028762	PC O-31:0	C39H80NO7P	phosphatidylcholine(O-31:0)	GPCho(O-31:0)	PC(O-31:0)		chebi:68489		formula	C39H80NO7P
chebi:102375				N-[(5S,6R,9R)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide		565.702	InChI=1S/C32H43N3O6/c1-21-18-35(31(37)23-10-7-6-8-11-23)22(2)20-41-28-17-25(33-30(36)24-12-9-13-26(16-24)39-4)14-15-27(28)32(38)34(3)19-29(21)40-5/h9,12-17,21-23,29H,6-8,10-11,18-20H2,1-5H3,(H,33,36)/t21-,22-,29-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCCCC4	LYKGDNBLKAPSTE-IEOSBIPESA-N	C32H43N3O6		chebi:24995		lincs	LSM-13726;	;formula	C32H43N3O6
chebi:5832				hypaphorine		C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[O-])[N+](C)(C)C	C14H18N2O2	AOHCBEAZXHZMOR-ZDUSSCGKSA-N	N,N,N-trimethyltryptophan betaine	246.305	Tryptophan betaine	(2S)-3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate	L-tryptophan betaine	Hypaphorine	Glyyunnanenine	Lenticin	InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1	(+)-Hypaphorine	L-Hypaphorine				agr	IND20800355;	;kegg	C09213;	;hmdb	HMDB61115;	;formula	C14H18N2O2;	;cas	487-58-1;	;pmid	9951730	18968328	15032848	23855762	18404567	12056802	11089686	14504925	5348524	12236599	12710900	10659705	17370110	11676477	18571406	16547865;	;knapsack	C00001740;	;reaxys	3558356
chebi:113181				N-(1,3-dioxo-4-isoindolyl)acetamide		C10H8N2O3	204.183	CC(=O)NC1=CC=CC2=C1C(=O)NC2=O	SJRJIOQDTLOAQV-UHFFFAOYSA-N	InChI=1S/C10H8N2O3/c1-5(13)11-7-4-2-3-6-8(7)10(15)12-9(6)14/h2-4H,1H3,(H,11,13)(H,12,14,15)		chebi:82851		lincs	LSM-24592;	;formula	C10H8N2O3
chebi:67175				cortistatin D		(-)-cortistatin D	C30H34N2O5	502.60140	InChI=1S/C30H34N2O5/c1-27-8-6-19-13-21-25(34)26(35)22(32(2)3)15-28(21)9-10-29(19,37-28)23(27)14-24(33)30(27,36)20-5-4-17-7-11-31-16-18(17)12-20/h4-7,11-13,16,22-23,25-26,34-36H,8-10,14-15H2,1-3H3/t22-,23+,25+,26+,27-,28+,29+,30+/m0/s1	[H][C@@]12CC(=O)[C@](O)(c3ccc4ccncc4c3)[C@@]1(C)CC=C1C=C3[C@@H](O)[C@H](O)[C@H](C[C@]33CC[C@]21O3)N(C)C	VSVYWUPPYDXESC-OMXDIREYSA-N	(1R,2R,3S,5R,8alpha,17alpha)-3-(dimethylamino)-1,2,17-trihydroxy-17-(isoquinolin-7-yl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-dien-16-one	(1R,2R,3S,5R)-3-(dimethylamino)-1,2,17alpha-trihydroxy-17beta-(isoquinolin-7-yl)-5,8alpha-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-dien-16-one		chebi:3992	chebi:67169	chebi:35681	chebi:26878		reaxys	10504489;	;formula	C30H34N2O5;	;pmid	17765550	16522087
chebi:7489		chebi:481318	chebi:46591		neamine		4-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)-2-deoxy-D-streptamine	Neamine	Neomycin A	322.35800	SYJXFKPQNSDJLI-HKEUSBCWSA-N	NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1	neamine	2-desoxy-4-O-(2,6-diamino-2,6-didesoxy-alpha-D-glucopyranosyl)-D-streptamin	(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside	C12H26N4O6		chebi:53628		pdbechem	XXX;	;kegg	C01441;	;formula	C12H26N4O6	322.35800;	;cas	3947-65-7;	;drugbank	DB04808;	;pmid	17416529	21135992	20000576	16361562	19276260	16942021	17317190	16870442	1008820;	;reaxys	26714
chebi:78252				3-hydroxy-5-methyl-1-naphthoate		3-hydroxy-5-methyl-1-naphthoate	XHCQZAMDSPGKMT-UHFFFAOYSA-M	Cc1cccc2c(cc(O)cc12)C([O-])=O	3-hydroxy-5-methyl-1-naphthalenecarboxylate	InChI=1S/C12H10O3/c1-7-3-2-4-9-10(7)5-8(13)6-11(9)12(14)15/h2-6,13H,1H3,(H,14,15)/p-1	201.19860	C12H9O3		chebi:25482		metacyc	CPD-16515;	;formula	C12H9O3;	;pmid	20485749
chebi:61234				octadecadiynoic acid		octadecadiynoic acid	aa-18:2	octadecadiynoic acids		chebi:15904	chebi:59202	chebi:26208	chebi:25380		pmid	1182928
chebi:82691				alpha-D-GalpA-(1->4)-alpha-D-GalpA-(1->4)-alpha-D-GalpA		LCLHHZYHLXDRQG-MKJFYJHKSA-N	C18H26O19	alpha-D-GalA-(1->4)-alpha-D-GalA-(1->4)-alpha-D-GalA	pectin trisaccharide	O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O	546.38760	alpha-D-galacturonosyl-(1->4)-alpha-D-galacturonosyl-(1->4)-alpha-D-galactnuronic acid	trigalacturonic acid	alpha-D-galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronic acid	InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2+,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,16-,17-,18-/m0/s1		chebi:33720		pmid	2622362;	;formula	C18H26O19;	;reaxys	1278480
chebi:115545				N-[[[[4-[(2-methyl-1-oxopropyl)amino]phenyl]-oxomethyl]hydrazo]-sulfanylidenemethyl]-2-thiophenecarboxamide		CC(C)C(=O)NC1=CC=C(C=C1)C(=O)NNC(=S)NC(=O)C2=CC=CS2	C17H18N4O3S2	390.483	WVEHKULHEMECDQ-UHFFFAOYSA-N	InChI=1S/C17H18N4O3S2/c1-10(2)14(22)18-12-7-5-11(6-8-12)15(23)20-21-17(25)19-16(24)13-4-3-9-26-13/h3-10H,1-2H3,(H,18,22)(H,20,23)(H2,19,21,24,25)		chebi:48470		lincs	LSM-27002;	;formula	C17H18N4O3S2
chebi:32085				Quinine ethylcarbonate (TN)		Quinine ethylcarbonate (TN)	C23H28N2O4	Ethoxy-[(6-methoxy-4-quinolyl)-(3-vinylquinuclidin-6-yl)-methoxy]-methanone				cas	83-75-0;	;kegg	D01663;	;formula	C23H28N2O4
chebi:63458				2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA(4-)		897.63400	2-{7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl}acetyl-CoA	C29H38N7O18P3S	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC12OC1C=CC=C2	2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA	ZTMHVINYLDVBNO-FOGVYBFTSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ylacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C29H42N7O18P3S/c1-28(2,23(40)26(41)32-8-6-18(37)31-9-10-58-19(38)11-29-7-4-3-5-17(29)52-29)13-50-57(47,48)54-56(45,46)49-12-16-22(53-55(42,43)44)21(39)27(51-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,39-40H,6,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t16-,17?,21-,22-,23+,27-,29?/m1/s1		chebi:58342		pmid	12846838	20660314;	;formula	C29H38N7O18P3S
chebi:103309				LSM-14653		InChI=1S/C25H33N3O4/c1-2-7-16-10-11-19-22-21(25(32)26-12-4-3-5-13-26)18(15-29)20(14-27(19)23(16)30)28(22)24(31)17-8-6-9-17/h2,7,10-11,17-18,20-22,29H,3-6,8-9,12-15H2,1H3/t18-,20-,21+,22+/m0/s1	CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3C(=O)C4CCC4)CN2C1=O)CO)C(=O)N5CCCCC5	RGMNVADEAWNQHQ-VXSCBNMQSA-N	439.548	C25H33N3O4				lincs	LSM-14653;	;formula	C25H33N3O4
chebi:33467				phosphorus(1+)		phosphorus(1+)	phosphorus(1+) ion	phosphorus cation	InChI=1S/P/q+1	P	P(+)	FTFMSLKBXSATDG-UHFFFAOYSA-N	phosphorus(I) cation	[P+]	30.97376		chebi:33466		cas	16427-80-8;	;gmelin	15200;	;formula	P
chebi:121879				(3R,3aS,7R,7aS)-7-methyl-3-(2-naphthalenyl)-2-(phenylmethyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one		C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N([C@H]2C3=CC4=CC=CC=C4C=C3)CC5=CC=CC=C5	RBOGTOKHHDCLPU-DNQHQPOYSA-N	C26H25NO	InChI=1S/C26H25NO/c1-18-8-7-13-23-24(18)26(28)27(17-19-9-3-2-4-10-19)25(23)22-15-14-20-11-5-6-12-21(20)16-22/h2-7,9-16,18,23-25H,8,17H2,1H3/t18-,23+,24+,25+/m1/s1	367.484				lincs	LSM-33322;	;formula	C26H25NO
chebi:63798				3-hydroxy-4-methoxybenzoic acid		COc1ccc(cc1O)C(O)=O	Isovanillic acid	3-hydroxy-p-anisic acid	LBKFGYZQBSGRHY-UHFFFAOYSA-N	InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)	168.14670	Acide isovanillique	3-hydroxy-4-methoxybenzoic acid	3-Hydroxyanisic acid	C8H8O4		chebi:25389	chebi:25238		beilstein	2208365;	;hmdb	HMDB60003;	;formula	C8H8O4;	;cas	645-08-9;	;pmid	24820992	23477143	24956816;	;reaxys	2208365
chebi:102193				2-[(3R,6aS,8S,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		InChI=1S/C23H28N2O4/c26-19-13-24-21-11-10-20(29-22(21)15-28-14-19)12-23(27)25-18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,19-22,24,26H,10-15H2,(H,25,27)/t19-,20+,21+,22-/m1/s1	396.480	UTTUQCGEIXLGEI-CLAROIROSA-N	C23H28N2O4	C1C[C@H]2[C@@H](COC[C@@H](CN2)O)O[C@@H]1CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4				lincs	LSM-13551;	;formula	C23H28N2O4
chebi:118875				N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]cyclohexanecarboxamide		InChI=1S/C22H34N2O5S/c1-16-7-10-19(11-8-16)30(27,28)24-20-12-9-18(29-21(20)15-25)13-14-23-22(26)17-5-3-2-4-6-17/h7-8,10-11,17-18,20-21,24-25H,2-6,9,12-15H2,1H3,(H,23,26)/t18-,20-,21-/m1/s1	C22H34N2O5S	DVSDZAFRLPIFCS-HMXCVIKNSA-N	438.583	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)C3CCCCC3				lincs	LSM-30324;	;formula	C22H34N2O5S
chebi:98882				N-[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC	C24H31FN2O7S	QPCRGZWITIZHEP-QQMNAOGKSA-N	InChI=1S/C24H31FN2O7S/c1-16(12-27(17(2)14-28)35(30,31)20-8-6-19(25)7-9-20)23(32-4)13-26(3)24(29)18-5-10-21-22(11-18)34-15-33-21/h5-11,16-17,23,28H,12-15H2,1-4H3/t16-,17-,23-/m0/s1	510.578		chebi:35358		lincs	LSM-10261;	;formula	C24H31FN2O7S
chebi:6591				Lycodine		C16H22N2	C[C@@H]1C[C@H]2Cc3ncccc3[C@]3(C1)NCCC[C@H]23	JJPMUZRSJKMFRK-OQMKEHIESA-N	242.360	Lycodine	InChI=1S/C16H22N2/c1-11-8-12-9-15-14(5-2-6-17-15)16(10-11)13(12)4-3-7-18-16/h2,5-6,11-13,18H,3-4,7-10H2,1H3/t11-,12+,13-,16-/m1/s1		chebi:25962		cas	20316-18-1;	;kegg	C09876;	;knapsack	C00001944;	;formula	C16H22N2
chebi:50690				atorvastatin(1-)		CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O	InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1/t26-,27-/m1/s1	C33H34FN2O5	XUKUURHRXDUEBC-KAYWLYCHSA-M	(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate	557.63194		chebi:29067		formula	C33H34FN2O5
chebi:93325				4-[4-(phenylmethyl)-1-piperazinyl]thieno[2,3-d]pyrimidine		C17H18N4S	FTAPOTCUJVOFNL-UHFFFAOYSA-N	InChI=1S/C17H18N4S/c1-2-4-14(5-3-1)12-20-7-9-21(10-8-20)16-15-6-11-22-17(15)19-13-18-16/h1-6,11,13H,7-10,12H2	C1CN(CCN1CC2=CC=CC=C2)C3=C4C=CSC4=NC=N3	310.418				lincs	LSM-3685;	;formula	C17H18N4S
chebi:131599				dicloromezotiaz		1-[(2-chloro-5-thiazolyl)methyl]-3-(3,5-dichlorophenyl)-9-methyl-2,4-dioxo-2H-pyrido[1,2-a]pyrimidinium inner salt	PVDQXPBKBSCNJZ-UHFFFAOYSA-N	InChI=1S/C19H12Cl3N3O2S/c1-10-3-2-4-24-16(10)25(9-14-8-23-19(22)28-14)18(27)15(17(24)26)11-5-12(20)7-13(21)6-11/h2-8H,9H2,1H3	452.743	1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-9-methyl-2,4-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-1-ium-3-ide	C19H12Cl3N3O2S	N12C(=[N+](C([C-](C1=O)C3=CC(=CC(=C3)Cl)Cl)=O)CC=4SC(=NC4)Cl)C(=CC=C2)C		chebi:23697		pesticides	dicloromezotiaz;	;formula	C19H12Cl3N3O2S
chebi:16629		chebi:1194	chebi:19684	chebi:11953	chebi:20308	chebi:11612		4-amino-2-methyl-5-diphosphooxymethylpyrimidine		InChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)	299.11508	Cc1ncc(COP(O)(=O)OP(O)(O)=O)c(N)n1	2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate	4-Amino-2-methyl-5-diphosphomethylpyrimidine	(4-amino-2-methylpyrimidin-5-yl)methyl trihydrogen diphosphate	(4-amino-2-methylpyrimidin-5-yl)methyl diphosphate	AGQJQCFEPUVXNK-UHFFFAOYSA-N	C6H11N3O7P2				metacyc	AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP;	;kegg	C04752;	;knapsack	C00007609;	;formula	C6H11N3O7P2;	;reaxys	763592
chebi:64744				phytochelatin 2		CGZITCMVSSNQPE-NAKRPEOUSA-N	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O)C(O)=O	L-gamma-glutamyl-L-cysteinyl-L-gamma-glutamyl-L-cysteinylglycine	PC2	H-gamma-L-Glu-L-Cys-gamma-L-Glu-L-Cys-Gly-OH	H-(gamma-Glu-Cys)2-Gly-OH	gammaGlu-Cys-gammaGlu-Cys-Gly	C18H29N5O10S2	InChI=1S/C18H29N5O10S2/c19-8(17(30)31)1-3-12(24)22-11(7-35)16(29)23-9(18(32)33)2-4-13(25)21-10(6-34)15(28)20-5-14(26)27/h8-11,34-35H,1-7,19H2,(H,20,28)(H,21,25)(H,22,24)(H,23,29)(H,26,27)(H,30,31)(H,32,33)/t8-,9-,10-,11-/m0/s1	539.58000	(gamma-Glu-Cys)2-Gly		chebi:60836	chebi:48545		pmid	19688341	16920879	15939401;	;formula	C18H29N5O10S2;	;reaxys	4303219
chebi:117620				N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	C31H45N3O5	IMDGVULVCKQBDZ-IDCDSMMUSA-N	539.707	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,35H,10-12,17,19-21H2,1-6H3/t22-,23-,24+,29-/m1/s1		chebi:24995		lincs	LSM-29069;	;formula	C31H45N3O5
chebi:53579				pholcodine		GPFAJKDEDBRFOS-FKQDBXSBSA-N	3-(2-(4-Morpholinyl)ethyl)morphine	C23H30N2O4	InChI=1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/t16-,17+,18-,22-,23-/m0/s1	3-Morpholylaethylmorphin	(5alpha,6alpha)-17-methyl-3-[2-(morpholin-4-yl)ethoxy]-7,8-didehydro-4,5-epoxymorphinan-6-ol	3-morpholinoethylmorphine	[H][C@@]12Oc3c(OCCN4CCOCC4)ccc4C[C@H]5N(C)CC[C@@]1(c34)[C@@]5([H])C=C[C@@H]2O	7,8-Didehydro-4,5-alpha-epoxy-17-methyl-3-(2-morpholinoethoxy)morphinan-6-alpha-ol	folcodina	398.49530	pholcodinum	pholcodine	3-(2-Morpholinoethyl)morphine	Tetrahydro-1,4-oxazinylmethylcodeine	beta-Morpholinoethylmorphine	Morpholinylethylmorphine				wikipedia	Pholcodine;	;cas	509-67-1;	;kegg	D07385;	;formula	C23H30N2O4;	;beilstein	63383;	;pmid	1910552	12593758	11829134	23283141	19796197	23772895	17667569	19210354	22380984	19563989;	;reaxys	63383
chebi:76212				triphenylmethane		1,1,1-triphenylmethane	c1ccc(cc1)C(c1ccccc1)c1ccccc1	1,1',1''-methanetriyltribenzene	1,1',1''-methylidynetrisbenzene	AAAQKTZKLRYKHR-UHFFFAOYSA-N	InChI=1S/C19H16/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H	Tritane	C19H16	244.33030				wikipedia	Triphenylmethane;	;cas	519-73-3;	;pmid	23008002	23341885	23053116	22573270	23865508	24136473;	;formula	C19H16;	;reaxys	1909753
chebi:27427		chebi:20495	chebi:1969		5'-dehydroinosine		5'-Oxoinosine	5'-dehydroinosine	InChI=1S/C10H10N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h1-4,6-7,10,16-17H,(H,11,12,18)/t4-,6-,7-,10-/m1/s1	[H]C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12	C10H10N4O5	UXDAQDIRNNXQHZ-KQYNXXCUSA-N	9-beta-D-ribo-pentodialdo-1,4-furanosyl-9H-purin-6-ol	5'-Dehydroinosine	5'-deoxy-5'-oxoinosine	266.21036		chebi:24844		beilstein	6873403;	;kegg	C01993;	;formula	C10H10N4O5
chebi:125813				1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-methoxyphenyl)urea		QWIQMHSQTXUQBK-LRZFZUCMSA-N	590.668	InChI=1S/C32H38N4O7/c1-20-15-36(21(2)18-37)31(38)25-6-5-7-26(34-32(39)33-23-9-11-24(40-4)12-10-23)30(25)43-29(20)17-35(3)16-22-8-13-27-28(14-22)42-19-41-27/h5-14,20-21,29,37H,15-19H2,1-4H3,(H2,33,34,39)/t20-,21-,29+/m0/s1	C32H38N4O7	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO				lincs	LSM-37381;	;formula	C32H38N4O7
chebi:101468				N-[(4S,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	519.659	C25H37N5O5S	QARSUPNDRVVANH-STSQHVNTSA-N	InChI=1S/C25H37N5O5S/c1-17-11-30(12-19-6-7-19)18(2)15-35-22-9-8-20(27-36(32,33)24-14-28(3)16-26-24)10-21(22)25(31)29(4)13-23(17)34-5/h8-10,14,16-19,23,27H,6-7,11-13,15H2,1-5H3/t17-,18+,23+/m1/s1		chebi:24995		lincs	LSM-12831;	;formula	C25H37N5O5S
chebi:65757				dianversicoside C		InChI=1S/C66H104O34/c1-60(2)14-16-66(17-15-63(5)26(27(66)18-60)8-9-33-62(4)12-11-35(70)65(7,34(62)10-13-64(33,63)6)58(87)99-55-49(85)45(81)40(76)30(23-69)94-55)59(88)100-56-50(86)51(97-53-47(83)43(79)38(74)28(21-67)92-53)42(78)32(95-56)25-91-57-52(98-54-48(84)44(80)39(75)29(22-68)93-54)46(82)41(77)31(96-57)24-90-37(73)20-61(3,89)19-36(71)72/h8,27-35,38-57,67-70,74-86,89H,9-25H2,1-7H3,(H,71,72)/t27-,28+,29+,30+,31+,32+,33+,34+,35-,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51-,52+,53-,54-,55-,56-,57+,61-,62+,63+,64+,65-,66-/m0/s1	1441.51160	AIBXBOWACXMYQP-SOZRLZBRSA-N	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](COC(=O)C[C@@](C)(O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]5([H])CC[C@@]4(C)[C@]2(C)CC3)[C@@H]1O	23-O-beta-D-glucopyranosyl-3beta-hydroxyolean-12-en-23alpha,28beta-dioic acid 28-O-[beta-D-glucopyranosyl(1->3)]{[beta-D-glucopyranosyl(1->2)][beta-D-6-O-((3S)-3-hydroxy-3-methylglutaryl)glucopyranosyl(1->6)]}-beta-D-glucopyranoside	C66H104O34		chebi:35868	chebi:33308		pmid	19290648;	;formula	C66H104O34;	;reaxys	19700160
chebi:99609				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		InChI=1S/C23H28N2O7S/c1-25(2)22(27)12-16-11-19-18-10-14(4-9-20(18)32-23(19)21(13-26)31-16)24-33(28,29)17-7-5-15(30-3)6-8-17/h4-10,16,19,21,23-24,26H,11-13H2,1-3H3/t16-,19+,21-,23-/m0/s1	C23H28N2O7S	476.545	GJVLYDQXVFQAHZ-RZNKLVQRSA-N	CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)OC		chebi:35358		lincs	LSM-10988;	;formula	C23H28N2O7S
chebi:65951				gaudichaudiic acid G		624.71940	[H][C@]12C[C@]3([H])C(C)(C)O[C@](C\\C=C(/C)C(O)=O)(C1=O)[C@@]31Oc3c(C(=O)C1=C2)c(O)c-1c(OC(C)(C)c2ccc(C)cc-12)c3C(C)(C)C=C	C38H40O8	(2E)-4-[(1S,3aR,5R,16aR)-8-hydroxy-3,3,10,13,13-pentamethyl-15-(2-methylbut-3-en-2-yl)-7,17-dioxo-3a,4,5,7-tetrahydro-3H,13H-1,5-methanofuro[3,4-g]isochromeno[4,3-b]xanthen-1-yl]-2-methylbut-2-enoic acid	QSMLJRUCZBGQPR-MGSFFUDNSA-N	InChI=1S/C38H40O8/c1-10-34(4,5)27-30-25(21-15-18(2)11-12-22(21)35(6,7)44-30)29(40)26-28(39)23-16-20-17-24-36(8,9)46-37(32(20)41,14-13-19(3)33(42)43)38(23,24)45-31(26)27/h10-13,15-16,20,24,40H,1,14,17H2,2-9H3,(H,42,43)/b19-13+/t20-,24+,37+,38-/m0/s1		chebi:3992	chebi:79020	chebi:37407	chebi:35871		pmid	11101460;	;formula	C38H40O8;	;reaxys	8747845
chebi:119624				2-fluoro-N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		InChI=1S/C29H29FN4O4/c1-19-16-34(20(2)18-35)29(37)24-14-22(9-8-21-10-12-31-13-11-21)15-32-27(24)38-26(19)17-33(3)28(36)23-6-4-5-7-25(23)30/h4-7,10-15,19-20,26,35H,16-18H2,1-3H3/t19-,20+,26+/m1/s1	C29H29FN4O4	WLIQRYRMKDXINK-GOHWNWGWSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO	516.564				lincs	LSM-31070;	;formula	C29H29FN4O4
chebi:130133				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		HPUYAVSHZWULCP-YMJPAYASSA-N	C30H38N6O6	578.660	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	InChI=1S/C30H38N6O6/c1-18-15-36(20(3)17-37)29(39)23-8-7-9-24(32-28(38)25-14-19(2)33-35(25)5)27(23)42-26(18)16-34(4)30(40)31-21-10-12-22(41-6)13-11-21/h7-14,18,20,26,37H,15-17H2,1-6H3,(H,31,40)(H,32,38)/t18-,20-,26-/m1/s1				lincs	LSM-41683;	;formula	C30H38N6O6
chebi:99398				1-[(5S,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea		MGTDWSJKTZULMI-WOGXIUBCSA-N	C26H33FN4O5	InChI=1S/C26H33FN4O5/c1-16-13-31(18(3)32)17(2)15-36-23-12-21(29-26(34)28-20-8-6-7-19(27)11-20)9-10-22(23)25(33)30(4)14-24(16)35-5/h6-12,16-17,24H,13-15H2,1-5H3,(H2,28,29,34)/t16-,17-,24+/m0/s1	500.563	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C		chebi:24995		lincs	LSM-10777;	;formula	C26H33FN4O5
chebi:72493				Dnp-Pro-Gln		DNP-Pro	InChI=1S/C16H19N5O8/c17-14(22)6-4-10(16(24)25)18-15(23)12-2-1-7-19(12)11-5-3-9(20(26)27)8-13(11)21(28)29/h3,5,8,10,12H,1-2,4,6-7H2,(H2,17,22)(H,18,23)(H,24,25)/t10-,12-/m0/s1	C16H19N5O8	1-(2,4-dinitrophenyl)-L-prolyl-L-glutamine	NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O	409.35080	CGQFTTVSUUOBNW-JQWIXIFHSA-N		chebi:46761		pmid	22877585;	;formula	C16H19N5O8
chebi:122060				2-[benzenesulfonyl(2-pyridinyl)amino]acetic acid		292.312	InChI=1S/C13H12N2O4S/c16-13(17)10-15(12-8-4-5-9-14-12)20(18,19)11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)	C13H12N2O4S	VAHXWPCPCXYHCI-UHFFFAOYSA-N	C1=CC=C(C=C1)S(=O)(=O)N(CC(=O)O)C2=CC=CC=N2		chebi:35358		lincs	LSM-33503;	;formula	C13H12N2O4S
chebi:125354				1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane		InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2	C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3	C28H54N8	502.783	YIQPUIGJQJDJOS-UHFFFAOYSA-N				lincs	LSM-36826;	;formula	C28H54N8
chebi:89095				PC(20:2(11Z,14Z)/14:0)		Phosphatidylcholine(20:2/14:0)	PC(34:2)	Phosphatidylcholine(20:2w6/14:0)	Phosphatidylcholine(34:2)	PC(20:2w6/14:0)	PC(20:2n6/14:0)	Lecithin	GPCho(20:2w6/14:0)	Phosphatidylcholine(20:2n6/14:0)	758.062	GPCho(20:2/14:0)	C42H80NO8P	1-Eicosadienoyl-2-myristoyl-sn-glycero-3-phosphocholine	(2-{[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h14,16,19-20,40H,6-13,15,17-18,21-39H2,1-5H3/b16-14-,20-19-/t40-/m1/s1	JFWZYNWHJJSDAY-YBLKGUNISA-N	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(34:2)	PC(20:2/14:0)	GPCho(20:2n6/14:0)	PC aa C34:2		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08328;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H80NO8P;	;pmid	24023812
chebi:124713				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		584.630	InChI=1S/C31H35F3N4O4/c1-20-16-38(21(2)19-39)29(40)15-24-14-26(36-30(41)23-10-12-35-13-11-23)8-9-27(24)42-28(20)18-37(3)17-22-4-6-25(7-5-22)31(32,33)34/h4-14,20-21,28,39H,15-19H2,1-3H3,(H,36,41)/t20-,21-,28-/m1/s1	C31H35F3N4O4	SZBXQOJNNBGCEE-UMQWNRPGSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO				lincs	LSM-36155;	;formula	C31H35F3N4O4
chebi:25604				nucleotide-(amino alcohol)s				chebi:22478		formula	
chebi:74427				(12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(12Z,15Z,18Z,21Z)-3-oxotetracosa-12,15,18,21-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] diphosphate}	3-oxo-all-cis-(omega-3)-tetracosatetraenoyl-CoA(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(12Z,15Z,18Z,21Z)-3-ketotetracosatetraenoyl-coenzyme A(4-)	3-oxo-C24:4(omega-3)-CoA(4-)	1120.04400	InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,31-32,34,38-40,44,56-57H,4,7,10,13,16-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b6-5-,9-8-,12-11-,15-14-/t34-,38-,39-,40+,44-/m1/s1	HPMVBGKWFWCZAY-LEAJHPDKSA-J	(12Z,15Z,18Z,21Z)-3-ketotetracosatetraenoyl-CoA(4-)	(12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-coenzyme A(4-)	3-keto-(12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA(4-)	C45H68N7O18P3S	3-oxo-(12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA	3-oxo-(12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA(4-)		chebi:57347		formula	C45H68N7O18P3S
chebi:93137				3-furanyl-[4-(5-methyl-2-phenyl-7-pyrazolo[1,5-a]pyrimidinyl)-1-piperazinyl]methanone		CC1=NC2=CC(=NN2C(=C1)N3CCN(CC3)C(=O)C4=COC=C4)C5=CC=CC=C5	387.435	C22H21N5O2	InChI=1S/C22H21N5O2/c1-16-13-21(25-8-10-26(11-9-25)22(28)18-7-12-29-15-18)27-20(23-16)14-19(24-27)17-5-3-2-4-6-17/h2-7,12-15H,8-11H2,1H3	MEAOCLDEHXULLL-UHFFFAOYSA-N				lincs	LSM-3448;	;formula	C22H21N5O2
chebi:59570				(S)-clenbuterol hydrochloride		InChI=1S/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H/t10-;/m1./s1	OPXKTCUYRHXSBK-HNCPQSOCSA-N	313.65100	Cl.CC(C)(C)NC[C@@H](O)c1cc(Cl)c(N)c(Cl)c1	C12H19Cl3N2O	(S)-(+)-clenbuterol hydrochloride	(+)-clenbuterol hydrochloride	(1S)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol hydrochloride		chebi:31410		beilstein	9368055;	;formula	C12H19Cl3N2O
chebi:84810				1-[(9Z)-hexadecenoyl]-2-[(11Z)-octadecenoyl]-sn-glycero-3-phosphocholine		GPCho(16:1w7/18:1w7)	PC(16:1w7/18:1w7)	758.06030	GPCho(16:1/18:1)	1-Palmitoleoyl-2-vaccenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(16:1w7/18:1w7)	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h16-19,40H,6-15,20-39H2,1-5H3/b18-16-,19-17-/t40-/m1/s1	PC(16:1n7/18:1n7)	C42H80NO8P	CCCCCC\\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	PC(16:1(9Z)/18:1(11Z))	PC(16:1/18:1)	GPCho(16:1n7/18:1n7)	(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	GPCho(34:2)	JUVGBPLHSDPAMK-JSLHZOBYSA-N	Phosphatidylcholine(16:1n7/18:1n7)		chebi:64516		hmdb	HMDB08004;	;formula	C42H80NO8P;	;lipid_maps_instance	LMGP01010687
chebi:52737				FluorX 5-isomer		5-[(5-carboxypentyl)carbamoyl]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid	C27H23NO8	HAKKVJHTMKXGOT-UHFFFAOYSA-N	OC(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12	489.47340	InChI=1S/C27H23NO8/c29-16-6-9-19-22(13-16)36-23-14-17(30)7-10-20(23)25(19)18-8-5-15(12-21(18)27(34)35)26(33)28-11-3-1-2-4-24(31)32/h5-10,12-14,29H,1-4,11H2,(H,28,33)(H,31,32)(H,34,35)				formula	C27H23NO8
chebi:3950				Cucurbitacin O		CC(C)(O)\\C=C\\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	AOHIGMQGPFTKQX-SSGGGWRTSA-N	C30H46O7	InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1	Cucurbitacin O	518.683				cas	25383-23-7;	;kegg	C08803;	;knapsack	C00003691;	;formula	C30H46O7
chebi:66965				phosphatidylcholine 42:6		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC(42:6)	phosphatidylcholine(42:6)	GPCho(42:6)	C50H88NO8P	PC 42:6	862.20940		chebi:57643		formula	C50H88NO8P
chebi:39445				sulfuryl chloride fluoride		sulfonyl chloride fluoride	chlorofluorodioxosulfur	SClFO2	chloridofluoridodioxidosulfur	sulfuryl fluoride chloride	118.51590	sulfuryl chlorofluoride	chlorosulphonyl fluoride	FS(Cl)(=O)=O	sulfuryl fluorochloride	chloro fluoro sulfone	[SClFO2]	fluorosulfuryl chloride	IXPAAHZTOUOJJM-UHFFFAOYSA-N	fluorosulfonyl chloride	SO2ClF	ClFO2S	InChI=1S/ClFO2S/c1-5(2,3)4	sulfuryl chloride fluoride	SO2FCl	chlorosulfonyl fluoride				cas	13637-84-8;	;gmelin	1993;	;formula	ClFO2S
chebi:62890				2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate(3-)		264.17200	C7H7NO6PS	2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate	InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)/p-3	Cc1nc(sc1CCOP([O-])([O-])=O)C([O-])=O	XWECMAHAKFWYNV-UHFFFAOYSA-K	4-methyl-5-[2-(phosphonatooxy)ethyl]-1,3-thiazole-2-carboxylate	cThz-P				formula	C7H7NO6PS
chebi:20831				9-phenanthryl beta-D-glucosiduronic acid		InChI=1S/C20H18O7/c21-15-16(22)18(19(24)25)27-20(17(15)23)26-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15-18,20-23H,(H,24,25)/t15-,16-,17+,18-,20+/m0/s1	9-phenanthryl-beta-D-glucuronoside	9-phenanthryl beta-D-glucopyranosiduronic acid	370.35272	O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc2ccccc2c2ccccc12	VVADHOLYTSDFGC-HBWRTXEVSA-N	9-phenanthryl-beta-D-glucuronide	9-Phenanthryl-beta-D-glucuronide	C02H18O7		chebi:15341	chebi:25963		um-bbd_compid	c0531;	;formula	C02H18O7
chebi:99621				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyridinecarboxamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=N3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	KDJDZTXOVUUOEN-PMAPCBKXSA-N	InChI=1S/C26H33F3N4O4/c1-17-14-33(12-10-26(27,28)29)18(2)16-37-22-13-19(31-24(34)21-7-5-6-11-30-21)8-9-20(22)25(35)32(3)15-23(17)36-4/h5-9,11,13,17-18,23H,10,12,14-16H2,1-4H3,(H,31,34)/t17-,18-,23-/m1/s1	522.561	C26H33F3N4O4		chebi:24995		lincs	LSM-11000;	;formula	C26H33F3N4O4
chebi:66909				alpha-D-Glcp-(1->3)-L-Rhap		InChI=1S/C12H22O10/c1-3-5(14)10(9(18)11(19)20-3)22-12-8(17)7(16)6(15)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6+,7-,8+,9+,10+,11?,12+/m0/s1	3-O-alpha-D-glucopyranosyl-L-rhamnose	C12H22O10	326.29710	3-O-alpha-D-glucopyranosyl-L-rhamnopyranose	alpha-D-glucosyl-(1->3)-L-rhamnose	alpha-D-glucopyranosyl-(1->3)-L-rhamnopyranose	C[C@@H]1OC(O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	6-deoxy-3-O-alpha-D-glucopyranosyl-L-mannopyranose	QOVCLNNAYZUHEK-NYVVRXGDSA-N	alpha-D-Glc-(1->3)-L-Rha	(Glc)1 (LRha)1				metacyc	CPD-14087;	;kegg	G09749;	;pmid	22277537;	;formula	C12H22O10;	;reaxys	4259641
chebi:130794				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO	RFGPXVMTNFVDAR-NPKFRGRUSA-N	661.789	C31H39N3O9S2	InChI=1S/C31H39N3O9S2/c1-21-18-34(22(2)20-35)31(36)17-23-16-24(32-44(37,38)27-11-7-25(41-4)8-12-27)6-15-29(23)43-30(21)19-33(3)45(39,40)28-13-9-26(42-5)10-14-28/h6-16,21-22,30,32,35H,17-20H2,1-5H3/t21-,22-,30-/m1/s1		chebi:35358		lincs	LSM-42343;	;formula	C31H39N3O9S2
chebi:88016				naphthalene blue black CS		DPCLMWZFRAYCIS-CGBHJVKRSA-K	blauschwartz NSF	C.I. 20480	718.540	InChI=1S/C22H16N6O12S3.3Na/c23-19-18-11(9-16(42(35,36)37)20(19)26-24-12-1-5-14(6-2-12)28(30)31)10-17(43(38,39)40)21(22(18)29)27-25-13-3-7-15(8-4-13)41(32,33)34;;;/h1-10,29H,23H2,(H,32,33,34)(H,35,36,37)(H,38,39,40);;;/q;3*+1/p-3/b26-24+,27-25+;;;	acid black 41	C22H13N6Na3O12S3	C12=C(C(=C(C=C1C=C(C(=C2O)/N=N/C=3C=CC(=CC3)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)/N=N/C=4C=CC(=CC4)[N+](=O)[O-])N.[Na+].[Na+].[Na+]	trisodium 4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate				cas	5850-37-3;	;pmid	13929601;	;formula	C22H13N6Na3O12S3
chebi:117603				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3	545.755	C31H51N3O5	InChI=1S/C31H51N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h15-16,18,22-25,29,35H,7-14,17,19-21H2,1-6H3/t22-,23-,24-,29+/m1/s1	QUSLWNNTNFDPAB-XTGAJNFRSA-N		chebi:24995		lincs	LSM-29052;	;formula	C31H51N3O5
chebi:70778				GW 7647		2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid	C29H46N2O3S	CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(O)=O	2-((4-(2-(1-cyclohexylbutyl)-3-cyclohexylureido)ethyl)phenylthio)-2-methylpropionic acid	502.75200	PKNYXWMTHFMHKD-UHFFFAOYSA-N	GW-7647	InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)	2-({4-{2-{{(cyclohexylamino)carbonyl}(4-cyclohexylbutyl)amino}ethyl}phenyl}thio)-2-methylpropanoic acid	2-[[4-[2-[[(cyclohexylamino)carbonyl](4-cyclohexylbutyl)amino]ethyl]phenyl]thio]-2-methylpropanoic acid	GW7647	2-(4-(2-(1-(4-cyclohexylbutyl)-3-cyclohexylureido)ethyl)phenylthio)-2-methylpropionic acid	2-(4-(2-(1-(cyclohexanebutyl)-3-cyclohexylureido)ethyl)phenylthio)-2-methylpropionic acid		chebi:35683	chebi:25384		lincs	LSM-4172;	;kegg	C15622;	;formula	C29H46N2O3S;	;cas	265129-71-3;	;pmid	21742490	21443859	22465071	23008696	16839165	14654352	17434479;	;reaxys	8955332
chebi:123030				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		InChI=1S/C28H30N2O7S/c1-38(33,34)30-19-9-12-25-23(13-19)24-14-22(36-26(17-31)28(24)37-25)15-27(32)29-16-18-7-10-21(11-8-18)35-20-5-3-2-4-6-20/h2-13,22,24,26,28,30-31H,14-17H2,1H3,(H,29,32)/t22-,24-,26+,28+/m0/s1	C28H30N2O7S	538.614	DXWDIHWCVARGHC-SFNAGVRGSA-N	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC5=CC=CC=C5		chebi:35618		lincs	LSM-34473;	;formula	C28H30N2O7S
chebi:37880				1,2,3,4-tetrahydronaphthalenediol		1,2,3,4-tetrahydronaphthalenediol	C10H12O2				formula	C10H12O2
chebi:109515				4-(dimethylsulfamoyl)-N-(1-ethyl-2-oxo-6-benzo[cd]indolyl)benzamide		KNFAFDWZNXLQKN-UHFFFAOYSA-N	C22H21N3O4S	InChI=1S/C22H21N3O4S/c1-4-25-19-13-12-18(16-6-5-7-17(20(16)19)22(25)27)23-21(26)14-8-10-15(11-9-14)30(28,29)24(2)3/h5-13H,4H2,1-3H3,(H,23,26)	CCN1C2=C3C(=C(C=C2)NC(=O)C4=CC=C(C=C4)S(=O)(=O)N(C)C)C=CC=C3C1=O	423.487				lincs	LSM-20913;	;formula	C22H21N3O4S
chebi:27252				uronic acid		uronic acids	uronic acid		chebi:33720	chebi:25384		formula	
chebi:9377				Synaptolepis factor K1		InChI=1S/C36H54O8/c1-22(2)32-20-23(3)36-26-29(32)42-34(43-32,44-36)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-25-24(4)28(38)35(40,27(25)36)31(39)33(21-37)30(26)41-33/h17,19,23-27,29-31,37,39-40H,1,5-16,18,20-21H2,2-4H3/b19-17-/t23-,24+,25+,26-,27-,29-,30+,31-,32-,33+,34?,35-,36-/m1/s1	C[C@H]1[C@@H]2CCCCCCCCCCCCC\\C=C/C34O[C@@H]5[C@@H]6[C@@H]7O[C@]7(CO)[C@@H](O)[C@@](O)([C@@H]2[C@@]6(O3)[C@H](C)C[C@@]5(O4)C(C)=C)C1=O	614.811	Synaptolepis factor K1	WMCDWPXXDIUVBI-VUJIPGEVSA-N	C36H54O8				cas	66268-94-8;	;kegg	C09192;	;knapsack	C00003487;	;formula	C36H54O8
chebi:104096				6-methyl-2-(4-methyl-1-piperazinyl)-1H-benzimidazole		C13H18N4	InChI=1S/C13H18N4/c1-10-3-4-11-12(9-10)15-13(14-11)17-7-5-16(2)6-8-17/h3-4,9H,5-8H2,1-2H3,(H,14,15)	PRXJRQGRALJKMP-UHFFFAOYSA-N	230.309	CC1=CC2=C(C=C1)N=C(N2)N3CCN(CC3)C				lincs	LSM-15454;	;formula	C13H18N4
chebi:93734				LSM-4233		C19H13FN2O4S2	C1=CC=C(C=C1)S(=O)(=O)N2C=CC=C2C=C(C#N)S(=O)(=O)C3=CC=C(C=C3)F	416.449	NUVDRZPNHCKDBZ-UHFFFAOYSA-N	InChI=1S/C19H13FN2O4S2/c20-15-8-10-17(11-9-15)27(23,24)19(14-21)13-16-5-4-12-22(16)28(25,26)18-6-2-1-3-7-18/h1-13H		chebi:35358		lincs	LSM-4233;	;formula	C19H13FN2O4S2
chebi:87087				35-aminobacteriohopane-31,32,33,34-tetrol		aminobacteriohopanetetrol	DHHKTEPKISBNFR-RGFQUCLPSA-N	561.87900	C[C@H](C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CN)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C	InChI=1S/C35H63NO4/c1-21(19-24(37)29(39)30(40)25(38)20-36)22-11-16-32(4)23(22)12-17-34(6)27(32)9-10-28-33(5)15-8-14-31(2,3)26(33)13-18-35(28,34)7/h21-30,37-40H,8-20,36H2,1-7H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30+,32+,33+,34-,35-/m1/s1	(2S,3S,4R,5R,7R)-1-amino-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl]octane-2,3,4,5-tetrol	C35H63NO4				pmid	22826256	16817930	17886836;	;formula	C35H63NO4;	;lipid_maps_instance	LMPR04000007
chebi:115540				2-propyl-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole		278.304	InChI=1S/C14H18N2O4/c1-5-6-12-15-16-14(20-12)9-7-10(17-2)13(19-4)11(8-9)18-3/h7-8H,5-6H2,1-4H3	IKNWKOSHHOXPEO-UHFFFAOYSA-N	CCCC1=NN=C(O1)C2=CC(=C(C(=C2)OC)OC)OC	C14H18N2O4		chebi:51683		lincs	LSM-26997;	;formula	C14H18N2O4
chebi:76060				quercetin 3-O-beta-D-fucopyranoside		448.37690	C21H20O11	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-fucopyranoside	C[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O	OXGUCUVFOIWWQJ-JZGUBBPASA-N	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-beta-D-galactopyranoside	InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17+,18-,21+/m1/s1		chebi:28419		reaxys	11724696;	;formula	C21H20O11
chebi:107555				4-(1-phenylethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione		CC(C1=CC=CC=C1)N2C(=NNC2=S)C3=CC=NC=C3	PHFZUAFDRUJDIE-UHFFFAOYSA-N	C15H14N4S	282.365	InChI=1S/C15H14N4S/c1-11(12-5-3-2-4-6-12)19-14(17-18-15(19)20)13-7-9-16-10-8-13/h2-11H,1H3,(H,18,20)				lincs	LSM-18911;	;formula	C15H14N4S
chebi:94774				(2R)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide		C[C@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F	NEMGRZFTLSKBAP-GFCCVEGCSA-N	302.344	InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m1/s1	C17H19FN2O2		chebi:22475		lincs	LSM-5906;	;formula	C17H19FN2O2
chebi:132887				N-acetyl-beta-D-galacto-hexodialdo-1,5-pyranosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide		N-acetyl-beta-D-galacto-hexodialdo-1,5-pyranosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	C6 aldehyde asialo GM2	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-galacto-hexodialdo-1,5-pyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	851.953	beta-D-GalNAc6dH2-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	beta-D-GalpNAc6dH2-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]2O)O)CO)CO)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)C=O)O)NC(C)=O	C39H67N2O18R		chebi:36508		pmid	512581;	;formula	C39H67N2O18R
chebi:117344				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C25H29N3O5	451.516	MZEYKMYWBLWBBR-GPYREICYSA-N	InChI=1S/C25H29N3O5/c29-14-22-25-20(11-18(32-22)12-23(30)27-13-16-5-7-26-8-6-16)19-10-17(3-4-21(19)33-25)28-24(31)9-15-1-2-15/h3-8,10,15,18,20,22,25,29H,1-2,9,11-14H2,(H,27,30)(H,28,31)/t18-,20+,22-,25-/m0/s1	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=NC=C5				lincs	LSM-28793;	;formula	C25H29N3O5
chebi:31821				Mequitazine		C20H22N2S	C(C1CN2CCC1CC2)N1c2ccccc2Sc2ccccc12	HOKDBMAJZXIPGC-UHFFFAOYSA-N	322.469	Mequitazine	InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2				cas	29216-28-2;	;kegg	D01324	C12755;	;formula	C20H22N2S
chebi:101685				1-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]-3-(3-methoxyphenyl)urea		COC1=CC=CC(=C1)NC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)N3CCCCC3	InChI=1S/C21H31N3O5/c1-28-16-7-5-6-15(12-16)22-21(27)23-18-9-8-17(29-19(18)14-25)13-20(26)24-10-3-2-4-11-24/h5-7,12,17-19,25H,2-4,8-11,13-14H2,1H3,(H2,22,23,27)/t17-,18-,19+/m0/s1	LPRUTVLBIHKZIS-GBESFXJTSA-N	C21H31N3O5	405.489				lincs	LSM-13048;	;formula	C21H31N3O5
chebi:109058				5-[(cyclohexylamino)-oxomethyl]-4-methyl-2-[(1-oxo-2-thiophen-2-ylethyl)amino]-3-thiophenecarboxylic acid ethyl ester		434.575	InChI=1S/C21H26N2O4S2/c1-3-27-21(26)17-13(2)18(19(25)22-14-8-5-4-6-9-14)29-20(17)23-16(24)12-15-10-7-11-28-15/h7,10-11,14H,3-6,8-9,12H2,1-2H3,(H,22,25)(H,23,24)	CCOC(=O)C1=C(SC(=C1C)C(=O)NC2CCCCC2)NC(=O)CC3=CC=CS3	HNBFWBDBXIYEGU-UHFFFAOYSA-N	C21H26N2O4S2				lincs	LSM-20456;	;formula	C21H26N2O4S2
chebi:130665				4-chloro-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		702.303	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	XCDXHIWIDBQVIT-WMBRHFINSA-N	InChI=1S/C36H48ClN3O7S/c1-25-21-40(26(2)24-41)36(42)33-20-30(38-48(43,44)32-16-11-29(37)12-17-32)13-18-34(33)47-27(3)8-6-7-19-46-35(25)23-39(4)22-28-9-14-31(45-5)15-10-28/h9-18,20,25-27,35,38,41H,6-8,19,21-24H2,1-5H3/t25-,26+,27+,35-/m1/s1	C36H48ClN3O7S		chebi:24995		lincs	LSM-42214;	;formula	C36H48ClN3O7S
chebi:94263				LSM-4886		C[C@@H]1CC[C@H]2C[C@@H](C(=CC=CC=C[C@H](C[C@H](C(=O)[C@@H]([C@@H](C(=C[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)C)O)OC)C)C)C)OC	C51H79NO13	QFJCIRLUMZQUOT-GZKNZQCBSA-N	914.174	InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1		chebi:24995	chebi:25106		lincs	LSM-4886;	;formula	C51H79NO13
chebi:124370				N-[[(2R,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylmethanesulfonamide		C19H31N3O5S	413.533	BWBCCZYHDOLGJF-DEYYWGMASA-N	InChI=1S/C19H31N3O5S/c1-13-10-22(14(2)12-23)19(24)16-9-15(20(3)4)7-8-17(16)27-18(13)11-21(5)28(6,25)26/h7-9,13-14,18,23H,10-12H2,1-6H3/t13-,14-,18-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO		chebi:23665		lincs	LSM-35812;	;formula	C19H31N3O5S
chebi:96364				(8S,9S)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C26H39N5O5/c1-19-13-31(20(2)17-32)25(33)9-5-10-30-15-22(27-28-30)18-36-24(19)16-29(3)14-21-7-4-8-23-26(21)35-12-6-11-34-23/h4,7-8,15,19-20,24,32H,5-6,9-14,16-18H2,1-3H3/t19-,20+,24+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)N=N2)[C@H](C)CO	501.619	C26H39N5O5	ATOJIXFYNQCGDG-DCLXLUIPSA-N		chebi:24995		lincs	LSM-7743;	;formula	C26H39N5O5
chebi:102526				(3S,6aR,8S,10aR)-3-hydroxy-8-[2-oxo-2-(4-pyrimidinylmethylamino)ethyl]-N-phenyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		DCLGJFWUMIZFMI-BURNTYAHSA-N	455.508	C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)NC3=CC=CC=C3)O)O[C@@H]1CC(=O)NCC4=NC=NC=C4	InChI=1S/C23H29N5O5/c29-18-12-28(23(31)27-16-4-2-1-3-5-16)20-7-6-19(33-21(20)14-32-13-18)10-22(30)25-11-17-8-9-24-15-26-17/h1-5,8-9,15,18-21,29H,6-7,10-14H2,(H,25,30)(H,27,31)/t18-,19-,20+,21-/m0/s1	C23H29N5O5				lincs	LSM-13873;	;formula	C23H29N5O5
chebi:69498				Sphaeropsidin F		InChI=1S/C20H32O4/c1-6-18(4)9-10-20(24)12(11-18)14(22)15(23)16-17(2,3)8-7-13(21)19(16,20)5/h6,11,13-16,21-24H,1,7-10H2,2-5H3/t13-,14+,15+,16+,18+,19+,20-/m1/s1	C20H32O4	[H][C@@]12[C@@H](O)[C@@H](O)C3=C[C@](C)(CC[C@]3(O)[C@@]1(C)[C@H](O)CCC2(C)C)C=C	MDMNBGISPKQWRE-KNEKMNIZSA-N	336.46570	(1beta,6alpha,7alpha,13alpha)-Pimara-8(14),15-diene-1,6,7,9-tetrol				pmid	21999655;	;formula	C20H32O4
chebi:68474				alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-Glcp		InChI=1S/C24H42O20/c1-5-9(28)12(31)16(35)22(38-5)44-20-19(43-23-17(36)13(32)10(29)6(2-25)40-23)11(30)7(3-26)41-24(20)42-18-8(4-27)39-21(37)15(34)14(18)33/h5-37H,2-4H2,1H3/t5-,6+,7+,8+,9+,10-,11-,12+,13-,14+,15+,16-,17+,18+,19-,20+,21+,22-,23+,24-/m0/s1	Galalpha1-3(Fucalpha1-2)Galbeta1-4Glcbeta	CASKAPBFMUHBRB-YDSSJLCNSA-N	Gala1-3(Fuca1-2)Galb1-4Glcb	6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->4)-beta-D-glucose	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	650.57830	C24H42O20	alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose				pmid	19443021	25568069;	;formula	C24H42O20
chebi:82889				N-acyltetradecasphinganine-1-phosphocholine		C20H42N2O6PR	N-acyltetradecasphinganine-1-phosphocholine	tetradecadihydroceramide-1-phosphocholine	N-acyltetradecadihydrosphingosine-1-phosphocholine	CCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O		chebi:64583		formula	C20H42N2O6PR
chebi:75241				1-acyl-2-palmitoleoyl-sn-glycero-3-phosphoserine(1-)		1-acyl-2-(9Z)-hexadecenoyl-sn-phosphatidylserine(1-)	1-acyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphoserine	1-acyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphoserine(1-)	C23H40NO10PR	CCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O		chebi:57262		formula	C23H40NO10PR
chebi:104925				2-(4-cyanophenoxy)-N-(2-methyl-1-phenyl-5-benzimidazolyl)acetamide		CC1=NC2=C(N1C3=CC=CC=C3)C=CC(=C2)NC(=O)COC4=CC=C(C=C4)C#N	VOZIDHJWRZYZLG-UHFFFAOYSA-N	C23H18N4O2	382.415	InChI=1S/C23H18N4O2/c1-16-25-21-13-18(9-12-22(21)27(16)19-5-3-2-4-6-19)26-23(28)15-29-20-10-7-17(14-24)8-11-20/h2-13H,15H2,1H3,(H,26,28)				lincs	LSM-16288;	;formula	C23H18N4O2
chebi:53411				poly(lysine) macromolecule		(C8H18N2O)n	poly(lysine)s	polylysine	poly(lysine)	poly[imino(2-amino-1-oxohexane-1,6-diyl)]	polylysines				beilstein	8971850;	;formula	(C8H18N2O)n
chebi:74327				Ile-Val		L-isoleucyl-L-valine	isoleucylvaline	230.30400	L-Ile-L-Val	Isoleucyl-Valine	C11H22N2O3	IV	CC[C@H](C)[C@H](N)C(=O)N[C@@H](C(C)C)C(O)=O	BCXBIONYYJCSDF-CIUDSAMLSA-N	InChI=1S/C11H22N2O3/c1-5-7(4)8(12)10(14)13-9(6(2)3)11(15)16/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1		chebi:46761		cas	41017-96-3;	;hmdb	HMDB28920;	;reaxys	4418289;	;formula	C11H22N2O3
chebi:112638				1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea		C28H37N7O5	GHLJLHKVBJDFKH-BKSPAHHJSA-N	551.638	InChI=1S/C28H37N7O5/c1-20-16-34(21(2)18-36)27(37)11-7-13-35-23(15-30-32-35)19-39-25(20)17-33(3)28(38)31-22-8-6-9-24(14-22)40-26-10-4-5-12-29-26/h4-6,8-10,12,14-15,20-21,25,36H,7,11,13,16-19H2,1-3H3,(H,31,38)/t20-,21+,25-/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@H](C)CO		chebi:24995		lincs	LSM-24048;	;formula	C28H37N7O5
chebi:6872				methylene blue		azul de metileno	methylthioninii chloridum	Methylene Blue anhydrous	bleu de methylene	Methylenblau	Methylthioninium chloride	chlorure de methylthioninium	cloruro de metiltioninio	Solvent blue 8	C16H18N3S.Cl	Methylene blue	319.85200	InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1	CXKWCBBOMKCUKX-UHFFFAOYSA-M	Basic Blue 9	3,7-bis(dimethylamino)phenothiazin-5-ium chloride	C.I. 52015	methylthioninium chloride	[Cl-].CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C	Swiss blue				wikipedia	Methylene_blue;	;beilstein	3599847;	;kegg	C00220;	;formula	C16H18N3S.Cl;	;cas	61-73-4;	;pmid	26310944	25613051	26213475	19562136	12845393	16464752	25707443	12830064	17597293	26165999	17941276	25440279	19193212	25150147	26572462	19746714	17499345	26221301	17826794	25791029	17692516	18980251	11287762	11376884	19277479	25679473	19596056	25356528	19212058	17645185	26463954	25285998	16054909	12068762	25913699	25499271	11246319	16380099	18873190	25441767	15120287	26192785	11427637	11145393	24788930	17721552	19189650	25687361;	;reaxys	3599847
chebi:119736				LSM-31180		ZTEKSXAQYWYLFD-CEYNDMKZSA-N	533.620	C29H35N5O5	InChI=1S/C29H35N5O5/c1-18-15-34(19(2)17-35)28(36)24-13-23(12-11-22-9-7-6-8-10-22)14-30-27(24)38-25(18)16-33(5)29(37)31-26-20(3)32-39-21(26)4/h6-14,18-19,25,35H,15-17H2,1-5H3,(H,31,37)/t18-,19+,25-/m0/s1	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)C=CC4=CC=CC=C4)[C@H](C)CO				lincs	LSM-31180;	;formula	C29H35N5O5
chebi:78544				GSK3-XIII		301.34520	Cc1cc(Nc2nc(nc3ccccc23)-c2ccccc2)n[nH]1	C18H15N5	GSK-3 inhibitor XIII	JYCUVOXSZBECAY-UHFFFAOYSA-N	N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine	InChI=1S/C18H15N5/c1-12-11-16(23-22-12)20-18-14-9-5-6-10-15(14)19-17(21-18)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22,23)				pmid	20127713	24695735;	;formula	C18H15N5;	;reaxys	9930672
chebi:28273		chebi:7142	chebi:21539		aldehydo-N-acetyl-D-mannosamine 6-phosphate		N-Acetylmannosamine 6-phosphate	301.18774	2-acetamido-2-deoxy-6-O-phosphono-D-mannose	InChI=1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/t5-,6-,7-,8-/m1/s1	[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(C)=O)C=O	QDSLHWJDSQGPEE-WCTZXXKLSA-N	C8H16NO9P	N-Acetyl-D-mannosamine 6-phosphate	2-acetamido-2-deoxy-D-mannose 6-(dihydrogen phosphate)		chebi:16173		kegg	C04257;	;formula	C8H16NO9P
chebi:98985				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C30H30N2O8/c1-36-23-5-3-2-4-18(23)14-31-28(34)13-20-12-22-21-11-19(7-9-24(21)40-29(22)27(15-33)39-20)32-30(35)17-6-8-25-26(10-17)38-16-37-25/h2-11,20,22,27,29,33H,12-16H2,1H3,(H,31,34)(H,32,35)/t20-,22-,27-,29+/m0/s1	546.569	IQCMSFSSZNINGU-KNILCCFISA-N	C30H30N2O8	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6				lincs	LSM-10364;	;formula	C30H30N2O8
chebi:117374				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C25H29N3O5	451.516	MZEYKMYWBLWBBR-HWZPKBPFSA-N	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=NC=C5	InChI=1S/C25H29N3O5/c29-14-22-25-20(11-18(32-22)12-23(30)27-13-16-5-7-26-8-6-16)19-10-17(3-4-21(19)33-25)28-24(31)9-15-1-2-15/h3-8,10,15,18,20,22,25,29H,1-2,9,11-14H2,(H,27,30)(H,28,31)/t18-,20-,22-,25+/m1/s1				lincs	LSM-28823;	;formula	C25H29N3O5
chebi:89647				DG(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/0:0)		C43H70O5	DG(20:4n3/20:3n6)	DAG(40:7)	DG(20:4/20:3)	InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,41,44H,3-4,6,8-10,15-16,21-22,27-40H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t41-/m0/s1	1-Eicsoatetraenoyl-2-homo-g-linolenoyl-sn-glycerol	Diacylglycerol(20:4w3/20:3w6)	Diacylglycerol	Diglyceride	DAG(20:4w3/20:3w6)	Diacylglycerol(20:4n3/20:3n6)	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	GZHWEZNKMRNQRJ-GJPFLTJYSA-N	Diacylglycerol(40:7)	1-Eicsoic acid	DG(40:7)	Diacylglycerol(20:4/20:3)	1-Eicsoatetraenoyl-2-homo-gamma-linolenoyl-sn-glycerol	667.015	DG(20:4w3/20:3w6)	DAG(20:4/20:3)	DAG(20:4n3/20:3n6)	(2S)-3-hydroxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	1-Eicsoate		chebi:18035		hmdb	HMDB07546;	;pmid	20671299;	;formula	C43H70O5
chebi:73382				Ala-Trp-Asn-Asp		InChI=1S/C22H28N6O8/c1-10(23)19(32)26-14(6-11-9-25-13-5-3-2-4-12(11)13)20(33)27-15(7-17(24)29)21(34)28-16(22(35)36)8-18(30)31/h2-5,9-10,14-16,25H,6-8,23H2,1H3,(H2,24,29)(H,26,32)(H,27,33)(H,28,34)(H,30,31)(H,35,36)/t10-,14-,15-,16-/m0/s1	UTHAHBPIPHFUMP-MVWHLILJSA-N	C22H28N6O8	AWND	L-alanyl-L-tryptophyl-L-asparaginyl-L-aspartic acid	A-W-N-D	504.49310	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O	L-Ala-L-Trp-L-Asn-L-Asp		chebi:48030		formula	C22H28N6O8
chebi:76623				(2E,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA		(2E,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,23Z,26Z,29Z,32Z)-octatriaconta-2,23,26,29,32-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	JDCTVUCXUCAFBQ-BHEHYQGESA-N	1304.44800	C59H100N7O17P3S	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C59H100N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h8-9,11-12,14-15,17-18,38-39,46-48,52-54,58,69-70H,4-7,10,13,16,19-37,40-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/b9-8-,12-11-,15-14-,18-17-,39-38+/t48-,52-,53-,54+,58-/m1/s1		chebi:61910	chebi:51006		formula	C59H100N7O17P3S
chebi:49224				gamma-himachalene		CC1=CC2C(CC1)C(C)=CCCC2(C)C	PUWNTRHCKNHSAT-UHFFFAOYSA-N	gamma-himachalene	InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3	C15H24	3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene	204.35106		chebi:49209		beilstein	4381612;	;formula	C15H24
chebi:40156				5-cyano-N-[5-(hydroxymethyl)-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide		InChI=1S/C19H21N3O3/c1-13-6-8-22(9-7-13)17-4-2-14(12-23)10-16(17)21-19(24)18-5-3-15(11-20)25-18/h2-5,10,13,23H,6-9,12H2,1H3,(H,21,24)	C19H21N3O3	339.38846	[H]OC([H])([H])c1c([H])c([H])c(N2C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C2([H])[H])c(N([H])C(=O)c2oc(C#N)c([H])c2[H])c1[H]	5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE	5-cyano-N-[5-(hydroxymethyl)-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide	NNPCFFIJVKYGHR-UHFFFAOYSA-N		chebi:18379	chebi:29347		pdbechem	5CN;	;formula	C19H21N3O3
chebi:37115				monoatomic indium		atomic indium	In				formula	In
chebi:120508				3-(dimethylamino)benzoic acid (7-hydroxy-2-oxo-1-benzopyran-4-yl)methyl ester		C19H17NO5	PLWWIPLCBQSMCQ-UHFFFAOYSA-N	339.343	CN(C)C1=CC=CC(=C1)C(=O)OCC2=CC(=O)OC3=C2C=CC(=C3)O	InChI=1S/C19H17NO5/c1-20(2)14-5-3-4-12(8-14)19(23)24-11-13-9-18(22)25-17-10-15(21)6-7-16(13)17/h3-10,21H,11H2,1-2H3				lincs	LSM-31951;	;formula	C19H17NO5
chebi:57976				2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-ide-3-carboxylate		2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-ide-3-carboxylate	InChI=1S/C7H5O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1H,2H2,(H,8,9)(H,11,12)/q-1/p-2	C7H3O6	2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-ide-3-carboxylate trianion	183.09510	[O-]C(=O)C[c-]1oc(=O)cc1C([O-])=O	2-(carboxylatomethyl)-5-oxo-2,5-dihydrofuran-2-ide-3-carboxylate(3-)	3-carboxy-2,5-dihydro-5-oxofuran-2-acetate	YTGSUEIQIFKYDP-UHFFFAOYSA-L		chebi:35693		formula	C7H3O6
chebi:93034				4-amino-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl]-2-methoxybenzamide		InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m0/s1	DCSUBABJRXZOMT-RBBKRZOGSA-N	CO[C@@H]1CN(CC[C@@H]1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F	465.946	C23H29ClFN3O4		chebi:22702		lincs	LSM-3312;	;formula	C23H29ClFN3O4
chebi:53700				quinoline yellow		2-(2-Quinolyl)-1,3-indandione	IZMJMCDDWKSTTK-UHFFFAOYSA-N	11641 Yellow	273.28540	O=C1C(C(=O)c2ccccc12)c1ccc2ccccc2n1	2-(2-Quinolyl)-1,3-indanedione	D and C Yellow No. 11	Erio Chinoline Yellow 4G	D&C Yellow No 11	C18H11NO2	D and C Yellow 11	2-(quinolin-2-yl)-1H-indene-1,3(2H)-dione	Quinophthalone	InChI=1S/C18H11NO2/c20-17-12-6-2-3-7-13(12)18(21)16(17)15-10-9-11-5-1-4-8-14(11)19-15/h1-10,16H		chebi:67265	chebi:76224		cas	83-08-9;	;beilstein	1536880;	;pmid	23421463	6684529	21943509	6685013;	;formula	C18H11NO2;	;reaxys	1536880
chebi:51851				ketonitrile		ketonitriles		chebi:18379	chebi:17087		
chebi:104016				2-methyl-4-phenyl-3-quinolinecarboxylic acid ethyl ester		291.344	C19H17NO2	NKTJXKSVVDCPJP-UHFFFAOYSA-N	InChI=1S/C19H17NO2/c1-3-22-19(21)17-13(2)20-16-12-8-7-11-15(16)18(17)14-9-5-4-6-10-14/h4-12H,3H2,1-2H3	CCOC(=O)C1=C(C2=CC=CC=C2N=C1C)C3=CC=CC=C3				lincs	LSM-15369;	;formula	C19H17NO2
chebi:109586				2-[2-[[1,3-dioxo-2-[2-(trifluoromethyl)phenyl]-4-isoquinolinylidene]methylamino]-4-thiazolyl]acetic acid ethyl ester		C24H18F3N3O4S	CCOC(=O)CC1=CSC(=N1)NC=C2C3=CC=CC=C3C(=O)N(C2=O)C4=CC=CC=C4C(F)(F)F	501.480	InChI=1S/C24H18F3N3O4S/c1-2-34-20(31)11-14-13-35-23(29-14)28-12-17-15-7-3-4-8-16(15)21(32)30(22(17)33)19-10-6-5-9-18(19)24(25,26)27/h3-10,12-13H,2,11H2,1H3,(H,28,29)	WKGGBAOWGXKNGQ-UHFFFAOYSA-N				lincs	LSM-21014;	;formula	C24H18F3N3O4S
chebi:67609				Lyngbic acid		256.38100	7S-methoxytetradec-4(E)-enoic acid	InChI=1S/C15H28O3/c1-3-4-5-6-8-11-14(18-2)12-9-7-10-13-15(16)17/h7,9,14H,3-6,8,10-13H2,1-2H3,(H,16,17)/b9-7+/t14-/m0/s1	CCCCCCC[C@@H](C\\C=C\\CCC(O)=O)OC	C15H28O3	(E,7S)-7-methoxytetradec-4-enoic acid	DHIPOEWPWSLXNL-KGXGESDWSA-N		chebi:15904		pmid	21473610	21155594;	;formula	C15H28O3
chebi:2682		chebi:566395	chebi:106303		amphotericin B		AMPH-B	(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid	InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1	[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2	amphotericine B	Amphotericine B	Liposomal Amphotericin B	C47H73NO17	amfotericina B	APKFDSVGJQXUKY-INPOYWNPSA-N	amphotericinum B	amphotericin B	924.07900		chebi:25105		wikipedia	Amphotericin_B;	;beilstein	4645978;	;kegg	D00203	C06573;	;formula	C47H73NO17;	;patent	US2908611;	;cas	1397-89-3;	;drugbank	DB00681;	;lipid_maps_instance	LMPK06000002;	;reaxys	4645978;	;pmid	16120633	16793999	1732516	11429202	17507115
chebi:27102				trichlorophenol				chebi:15258		wikipedia	Trichlorophenol;	;formula	
chebi:102481				N-[(2R,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-benzodioxole-5-carboxamide		OHHWUSSTVAUIQP-WWEVIYMKSA-N	509.552	InChI=1S/C27H31N3O7/c1-3-10-28-25(31)13-18-6-7-20-24(37-18)14-34-21-9-5-17(12-19(21)27(33)30(20)2)29-26(32)16-4-8-22-23(11-16)36-15-35-22/h4-5,8-9,11-12,18,20,24H,3,6-7,10,13-15H2,1-2H3,(H,28,31)(H,29,32)/t18-,20+,24+/m1/s1	C27H31N3O7	CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5)C(=O)N2C				lincs	LSM-13831;	;formula	C27H31N3O7
chebi:32736				L-cysteinyl radical		L-cysteine radical	120.15128	C3H6NO2S	L-cysteine(.)	InChI=1S/C3H6NO2S/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1	[(2R)-2-amino-2-carboxyethyl]sulfanyl	L-cystein-S-yl	L-cysteine thiyl radical	BQXFQDOHKMTBDK-REOHCLBHSA-N	N[C@@H](C[S])C(O)=O		chebi:32740		beilstein	4243259;	;reaxys	4243259;	;formula	C3H6NO2S
chebi:52219				PoPo-1		2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzoxazol-3-ium) tetraiodide	1170.52430	Benzoxazolium, 2,2 -[1,3-propanediylbis[(dimethyliminio)-3,1-propanediyl- 1(4H)-pyridinyl-4-ylidenemethylidyne]]bis[3-methyl]- , tetraiodide	C41H54I4N6O2	BOLJGYHEBJNGBV-UHFFFAOYSA-J	InChI=1S/C41H54N6O2.4HI/c1-42-36-14-7-9-16-38(36)48-40(42)32-34-18-24-44(25-19-34)22-11-28-46(3,4)30-13-31-47(5,6)29-12-23-45-26-20-35(21-27-45)33-41-43(2)37-15-8-10-17-39(37)49-41;;;;/h7-10,14-21,24-27,32-33H,11-13,22-23,28-31H2,1-6H3;4*1H/q+4;;;;/p-4	[I-].[I-].[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2oc3ccccc3[n+]2C)C=C1)c1oc2ccccc2[n+]1C				formula	C41H54I4N6O2
chebi:110717				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		468.546	C25H32N4O5	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CN=CC=C3	InChI=1S/C25H32N4O5/c1-16-13-29(24(31)19-7-6-10-26-12-19)17(2)15-34-22-11-20(27-18(3)30)8-9-21(22)25(32)28(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23-/m1/s1	GCQIYZLQWHNMPN-SAHWJRBASA-N		chebi:24995		lincs	LSM-22162;	;formula	C25H32N4O5
chebi:123728				1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		572.712	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F	C31H45FN4O5	AGSKCAQZMPMVIM-OJNHJINQSA-N	InChI=1S/C31H45FN4O5/c1-21-18-36(22(2)20-37)30(38)27-17-26(34(4)5)14-15-28(27)41-23(3)9-7-8-16-40-29(21)19-35(6)31(39)33-25-12-10-24(32)11-13-25/h10-15,17,21-23,29,37H,7-9,16,18-20H2,1-6H3,(H,33,39)/t21-,22+,23-,29-/m0/s1		chebi:24995		lincs	LSM-35170;	;formula	C31H45FN4O5
chebi:35547				perfluoroheptanoic acid		perfluoro-n-heptanoic acid	C7HF13O2	tridecafluoroheptanoic acid	perfluoroheptanoic acid	ZWBAMYVPMDSJGQ-UHFFFAOYSA-N	364.06090	InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)	tridecafluoro-1-heptanoic acid	OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F		chebi:35551		beilstein	1808210;	;formula	C7HF13O2;	;gmelin	589811;	;cas	375-85-9;	;pmid	24429974	24756670	24316529;	;reaxys	1808210
chebi:133432				1-docosahexaenoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-docosahexaenoyl-GPE	GPE(22:6)	C27H44NO7P	O(P(=O)(OCC[NH3+])[O-])C[C@H](O)COC(*)=O	1-docosahexaenoyl-GPE (22:6)	PE(22:6/0:0)	525.2855		chebi:64381		formula	C27H44NO7P
chebi:38257				pheophorbide a		(3S,4S,21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid	3-[(3S,4S,21R)-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbin-3-yl]propanoic acid	CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C	C35H36N4O5	pheophorbide a	Phaeophorbid a	592.68430	InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-,31+/m0/s1	NSFSLUUZQIAOOX-QEWKCGBTSA-N	Phaeophorbid-a	(2(2)R,17S,18S)-7-ethyl-2(1),2(2),17,18-tetrahydro-2(2)-(methoxycarbonyl)-3,8,13,17-tetramethyl-2(1)-oxo-12-ethenylcyclopenta[at]porphyrin-18-propanoic acid				beilstein	75385	1208052;	;cas	15664-29-6;	;kegg	C18021;	;formula	C35H36N4O5
chebi:33198		chebi:20986	chebi:42715	chebi:4157		D-gluconic acid		OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O	D-Gluconsaeure	Glycogenic acid	Hexonic acid	(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid	Maltonic acid	D-gluco-Hexonic acid	Dextronic acid	D-Glukonsaeure	196.15528	C6H12O7	RGHNJXZEOKUKBD-SQOUGZDYSA-N	Gluconic acid	D-gluconic acid	GLUCONIC ACID	InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1	D-Gluconic acid		chebi:24266		wikipedia	Gluconic_acid;	;pdbechem	GCO;	;kegg	C00257;	;formula	196.15528	C6H12O7;	;cas	526-95-4;	;metacyc	GLUCONATE;	;knapsack	C00007303;	;pmid	19577953	22770225	21819772	24024763	22688246	11777404	22541639	17439666	21424687	20222845	21086198	22352719;	;beilstein	1726055;	;hmdb	HMDB00625;	;gmelin	83545;	;reaxys	1726055
chebi:106208				(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(5-pyrimidinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C27H33N5O3/c1-18-7-5-6-8-23(18)22-9-24-26(30-12-22)35-25(15-31(4)14-21-10-28-17-29-11-21)19(2)13-32(27(24)34)20(3)16-33/h5-12,17,19-20,25,33H,13-16H2,1-4H3/t19-,20+,25-/m1/s1	C27H33N5O3	475.584	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)CC4=CN=CN=C4)[C@@H](C)CO	XPLVEXAVWRQRFN-OHUGHZGNSA-N				lincs	LSM-17569;	;formula	C27H33N5O3
chebi:36531				(2Z,4E)-5-carboxy-2,3,5-trichloropenta-2,4-dienoate		AHDWVTPNJCBFTN-TZFCGSKZSA-M	InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-1/b3-1+,4-2-	C6H2Cl3O4	OC(=O)C(\\Cl)=C/C(Cl)=C(/Cl)C([O-])=O	(2Z,4E)-5-carboxy-2,3,5-trichloropenta-2,4-dienoate	244.43578		chebi:35695	chebi:38427		formula	C6H2Cl3O4
chebi:80422				Thiobenzamide S,S-dioxide		InChI=1S/C7H7NO2S/c8-7(11(9)10)6-4-2-1-3-5-6/h1-5,8H,(H,9,10)	169.20100	ORSHHVSNTCGXQZ-UHFFFAOYSA-N	C7H7NO2S	OS(=O)C(=N)c1ccccc1				kegg	C16285;	;formula	C7H7NO2S
chebi:19427				2-O-(indol-3-ylacetyl)-myo-inositol galactoside		2-O-(indole-3-acetyl)-myo-inositol galactoside		chebi:64633		formula	
chebi:124694				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		C32H37N7O4	583.682	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO	CRZXXDMUCPCWOP-ZRLASMASSA-N	InChI=1S/C32H37N7O4/c1-22-16-39(23(2)20-40)32(42)28-15-27(34-31(41)19-38-21-33-35-36-38)13-14-29(28)43-30(22)18-37(3)17-24-9-11-26(12-10-24)25-7-5-4-6-8-25/h4-15,21-23,30,40H,16-20H2,1-3H3,(H,34,41)/t22-,23-,30-/m0/s1				lincs	LSM-36136;	;formula	C32H37N7O4
chebi:113882				LSM-25314		InChI=1S/C29H38N4O5/c1-21-17-33(22(2)20-34)29(36)25-15-24(10-9-23-7-5-4-6-8-23)16-30-28(25)38-26(21)18-31(3)27(35)19-32-11-13-37-14-12-32/h4-10,15-16,21-22,26,34H,11-14,17-20H2,1-3H3/t21-,22+,26-/m1/s1	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@@H](C)CO	C29H38N4O5	522.637	IBJZSIVAOQZUGO-TVZXLZGTSA-N				lincs	LSM-25314;	;formula	C29H38N4O5
chebi:110273				2-[(1S,3S,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		InChI=1S/C23H33N3O6/c1-30-9-8-24-21(28)12-16-11-18-17-10-15(26-23(29)25-14-4-2-3-5-14)6-7-19(17)32-22(18)20(13-27)31-16/h6-7,10,14,16,18,20,22,27H,2-5,8-9,11-13H2,1H3,(H,24,28)(H2,25,26,29)/t16-,18+,20-,22-/m0/s1	447.526	COCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCC4	C23H33N3O6	VPKMSVVJWJDGNW-UPSSIMKTSA-N				lincs	LSM-21722;	;formula	C23H33N3O6
chebi:131970				(11R,12S)-EET(1-)		C20H31O3	C(CCC)C/C=C\\C[C@H]1[C@@H](C/C=C\\C/C=C\\CCCC([O-])=O)O1	(5Z,8Z)-10-{(2R,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoate	(11R,12S)-EpETrE(1-)	DXOYQVHGIODESM-MFYAFOOZSA-M	11(R),12(S)-EET(1-)	(11R,12S)-epoxy-(5Z,8Z,14Z)-icosatrienoate	InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/p-1/b8-6-,12-9-,13-10-/t18-,19+/m0/s1	(11R,12S)-epoxy-(5Z,8Z,14Z)-eicosatrienoate	319.459		chebi:76625		pmid	20972997;	;formula	C20H31O3
chebi:100652				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		XHFXJTPXFPIUNX-BTBRWJRTSA-N	InChI=1S/C28H29ClN2O7S/c1-36-20-3-2-4-22(12-20)39(34,35)31-19-9-10-25-23(11-19)24-13-21(37-26(16-32)28(24)38-25)14-27(33)30-15-17-5-7-18(29)8-6-17/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24+,26-,28-/m1/s1	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	573.059	C28H29ClN2O7S		chebi:35358		lincs	LSM-12026;	;formula	C28H29ClN2O7S
chebi:126254				(3aR,4R,9bS)-N-cyclohexyl-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		SWNPATJGLZBUQO-HRNNMHKYSA-N	449.586	InChI=1S/C27H35N3O3/c1-29-24-13-10-19(18-8-11-21(33-2)12-9-18)16-23(24)26-22(25(29)17-31)14-15-30(26)27(32)28-20-6-4-3-5-7-20/h8-13,16,20,22,25-26,31H,3-7,14-15,17H2,1-2H3,(H,28,32)/t22-,25-,26-/m0/s1	C27H35N3O3	CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC=C(C=C4)OC)C(=O)NC5CCCCC5)CO				lincs	LSM-37820;	;formula	C27H35N3O3
chebi:87360				1,3-diacetoxypropane		InChI=1S/C7H12O4/c1-6(8)10-4-3-5-11-7(2)9/h3-5H2,1-2H3	C7H12O4	160.16780	CC(=O)OCCCOC(C)=O	DSVGICPKBRQDDX-UHFFFAOYSA-N	propane-1,3-diyl diacetate		chebi:47622		cas	628-66-0;	;reaxys	1705913;	;formula	C7H12O4
chebi:68356				poricoic acid H		InChI=1S/C31H48O5/c1-18(2)20(5)9-10-21(28(35)36)27-25(32)17-31(8)24-12-11-22(19(3)4)29(6,15-14-26(33)34)23(24)13-16-30(27,31)7/h18,21-22,25,27,32H,3,5,9-17H2,1-2,4,6-8H3,(H,33,34)(H,35,36)/t21-,22+,25-,27+,29+,30-,31+/m1/s1	500.70980	C31H48O5	CC(C)C(=C)CC[C@H]([C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@](C)(CCC(O)=O)[C@@H](CC3)C(C)=C)C(O)=O	(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,5,6,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid	GKXXWKRLARTIQL-SMFZDKLCSA-N		chebi:35692	chebi:35681		pmid	21250700;	;formula	C31H48O5;	;reaxys	9175534
chebi:100933				3-fluoro-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(3-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		InChI=1S/C30H35FN4O6S/c1-20-17-35(29(36)13-22-7-6-12-32-16-22)21(2)19-41-27-11-10-24(15-26(27)30(37)34(3)18-28(20)40-4)33-42(38,39)25-9-5-8-23(31)14-25/h5-12,14-16,20-21,28,33H,13,17-19H2,1-4H3/t20-,21+,28-/m1/s1	XXZJPGUPXRETOH-PHVLTXCSSA-N	C30H35FN4O6S	598.688	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4		chebi:24995		lincs	LSM-12306;	;formula	C30H35FN4O6S
chebi:58062				rosmarinate		InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/p-1/b6-3+	Oc1ccc(CC(OC(=O)\\C=C\\c2ccc(O)c(O)c2)C([O-])=O)cc1O	DOUMFZQKYFQNTF-ZZXKWVIFSA-M	C18H15O8	rosmarinate(1-)	359.30690	3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate	rosmarinate anion		chebi:35757		formula	C18H15O8
chebi:15905		chebi:18702	chebi:4082		(R)-4'-phosphopantothenic acid		(R)-N-(2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl)-beta-alanine	3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanamido]propanoic acid	phosphopantothenic acid	(R)-4'-Phosphopantothenate	InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1	CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O	299.21492	C9H18NO8P	D-4'-Phosphopantothenate	XHFVGHPGDLDEQO-ZETCQYMHSA-N	N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine				cas	5875-50-3;	;pdbechem	PAZ;	;kegg	C03492;	;formula	C9H18NO8P;	;beilstein	4754999;	;pmid	19666462;	;knapsack	C00019685
chebi:94203				2-furancarboxylic acid [3-[[[4-anilino-6-(4-morpholinyl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl] ester		C1COCCN1C2=NC(=NC(=N2)NN=CC3=CC(=CC=C3)OC(=O)C4=CC=CO4)NC5=CC=CC=C5	InChI=1S/C25H23N7O4/c33-22(21-10-5-13-35-21)36-20-9-4-6-18(16-20)17-26-31-24-28-23(27-19-7-2-1-3-8-19)29-25(30-24)32-11-14-34-15-12-32/h1-10,13,16-17H,11-12,14-15H2,(H2,27,28,29,30,31)	GJSQVQUKCXYAMW-UHFFFAOYSA-N	485.496	C25H23N7O4		chebi:36054		lincs	LSM-4823;	;formula	C25H23N7O4
chebi:108250				N-[4-(4-methoxyphenyl)-2-thiazolyl]-5-methyl-2-phenyl-4-oxazolecarboxamide		ISZFUGIWEYWMBK-UHFFFAOYSA-N	C21H17N3O3S	CC1=C(N=C(O1)C2=CC=CC=C2)C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)OC	391.445	InChI=1S/C21H17N3O3S/c1-13-18(23-20(27-13)15-6-4-3-5-7-15)19(25)24-21-22-17(12-28-21)14-8-10-16(26-2)11-9-14/h3-12H,1-2H3,(H,22,24,25)				lincs	LSM-19627;	;formula	C21H17N3O3S
chebi:81272				Neoarctin B		COc1cc(CC2C(Cc3ccc(c(OC)c3)-c3ccc(CC4COC(=O)C4Cc4cc(OC)c(O)c(OC)c4)cc3OC)COC2=O)cc(OC)c1O	C42H46O12	InChI=1S/C42H46O12/c1-47-33-15-23(11-27-21-53-41(45)31(27)13-25-17-35(49-3)39(43)36(18-25)50-4)7-9-29(33)30-10-8-24(16-34(30)48-2)12-28-22-54-42(46)32(28)14-26-19-37(51-5)40(44)38(20-26)52-6/h7-10,15-20,27-28,31-32,43-44H,11-14,21-22H2,1-6H3	742.80740	TYEFCPJCPSRVMT-UHFFFAOYSA-N				kegg	C17683;	;formula	C42H46O12
chebi:109823				4-fluoro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide		DTVLQHDDWZXUBG-UHFFFAOYSA-N	InChI=1S/C17H14FN3O2S/c18-11-7-5-10(6-8-11)15(22)20-12-9-19-17-21(16(12)23)13-3-1-2-4-14(13)24-17/h5-9H,1-4H2,(H,20,22)	C17H14FN3O2S	343.377	C1CCC2=C(C1)N3C(=O)C(=CN=C3S2)NC(=O)C4=CC=C(C=C4)F				lincs	LSM-21251;	;formula	C17H14FN3O2S
chebi:43602		chebi:41467	chebi:43599	chebi:132971		obeticholic acid		INT 747	6alpha-ethyl-3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid	InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])CC)O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C	ZXERDUOLZKYMJM-ZWECCWDJSA-N	obeticholic acid	6-ECDCA	INT-747	6-Ethylchenodeoxycholic acid	C26H44O4	(3alpha,5beta,6alpha,7alpha)-6-ethyl-3,7-dihydroxycholan-24-oic acid	INT747	Ocaliva	6alpha-Ethyl-chenodeoxycholic acid	6-Ethyl-CDCA	6alpha-ethylchenodeoxycholic acid	420.626		chebi:36835	chebi:23775		wikipedia	Obeticholic_acid;	;pdbechem	CHC;	;kegg	D09360	C15636;	;formula	C26H44O4	420.626;	;cas	459789-99-2;	;pmid	27475255	25592258	25726736	26549695	27425465	23593273	26811456	26136168	26169860	26169862	25329562	26169861	25468160	27468093	25864227	24382005	24623154	25500425	26723896	22406511	27406083	26812075	25753820	27109453	25421586;	;reaxys	9238543
chebi:31684				Ibudilast		Ibudilast	C14H18N2O				cas	50847-11-5;	;kegg	D01385;	;formula	C14H18N2O
chebi:64884				C20 phytosphingosine 1-phosphate(1-)		C20 phytosphingosine 1-phosphate	(2S,3S,4R)-2-ammonio-3,4-dihydroxyicosyl phosphate	424.53230	PNIYMXIOPMSWEU-ZCNNSNEGSA-M	C20 phytosphingosine 1-phosphate anion	(2S,3S,4R)-2-azaniumyl-3,4-dihydroxyicosyl phosphate	4-hydroxyeicosasphinganine 1-phosphate	CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O	InChI=1S/C20H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)20(23)18(21)17-27-28(24,25)26/h18-20,22-23H,2-17,21H2,1H3,(H2,24,25,26)/p-1/t18-,19+,20-/m0/s1	(2S,3S,4R)-2-azaniumyl-3,4-dihydroxyeicosyl phosphate	C20H43NO6P		chebi:76941		formula	C20H43NO6P
chebi:23398				cis-corynomycolic acid		corynomycolic acid		chebi:25438		
chebi:117420				2-[(1S,3R,4aS,9aR)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		InChI=1S/C27H34N4O5/c32-16-24-26-22(12-20(35-24)13-25(33)29-15-17-5-4-10-28-14-17)21-11-19(8-9-23(21)36-26)31-27(34)30-18-6-2-1-3-7-18/h4-5,8-11,14,18,20,22,24,26,32H,1-3,6-7,12-13,15-16H2,(H,29,33)(H2,30,31,34)/t20-,22+,24+,26-/m1/s1	C27H34N4O5	OBJFROVCRIKTIC-GRTAZNFBSA-N	C1CCC(CC1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CN=CC=C5	494.584				lincs	LSM-28869;	;formula	C27H34N4O5
chebi:38737				tribufos		phosphorotrithioic acid, S,S,S-tributyl ester	S,S,S-tributyl phosphorotrithioate	S,S,S-tributyl trithiophosphate	CCCCSP(=O)(SCCCC)SCCCC	DEF	InChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3	tributylphosphorotrithioate	DEF defoliant	Butifos	butyl phosphorotrithioate	314.51394	C12H27OPS3	tribufos	ZOKXUAHZSKEQSS-UHFFFAOYSA-N				cas	78-48-8;	;beilstein	1910992;	;formula	C12H27OPS3
chebi:36994				pyrimidine 2'-deoxyribonucleoside 3'-monophosphate		pyrimidine 2'-deoxyribonucleoside 3'-monophosphates		chebi:19252	chebi:26434		formula	
chebi:68284				(+)-microdiplodiasone		[H][C@@]1(CCC(=O)O1)[C@@]1(C)CC(=O)c2c(O)cc(O)cc2O1	278.25740	InChI=1S/C14H14O6/c1-14(11-2-3-12(18)19-11)6-9(17)13-8(16)4-7(15)5-10(13)20-14/h4-5,11,15-16H,2-3,6H2,1H3/t11-,14-/m1/s1	(2R)-5,7-dihydroxy-2-methyl-2-[(2R)-5-oxotetrahydrofuran-2-yl]-2,3-dihydro-4H-chromen-4-one	C14H14O6	KYUNATJAFQPBJE-BXUZGUMPSA-N		chebi:38763	chebi:22950		pmid	21244021;	;formula	C14H14O6
chebi:112767				(3S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide		InChI=1S/C20H21N3O4/c24-19(23-15-5-6-17-18(10-15)27-8-7-26-17)12-22-20(25)16-9-13-3-1-2-4-14(13)11-21-16/h1-6,10,16,21H,7-9,11-12H2,(H,22,25)(H,23,24)/t16-/m0/s1	C1COC2=C(O1)C=CC(=C2)NC(=O)CNC(=O)[C@@H]3CC4=CC=CC=C4CN3	C20H21N3O4	367.399	GFBFEDLXWFBXLW-INIZCTEOSA-N		chebi:16670		lincs	LSM-24177;	;formula	C20H21N3O4
chebi:28330		chebi:1853	chebi:20393		4-hydroxy-L-threonine		JBNUARFQOCGDRK-GBXIJSLDSA-N	4-hydroxy-L-threonine	C4H9NO4	N[C@@H]([C@H](O)CO)C(O)=O	hydroxythreonine	135.11860	4-Hydroxy-L-threonine	(2S,3S)-2-amino-3,4-dihydroxybutanoic acid	InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3+/m1/s1		chebi:83822	chebi:24662		beilstein	1722829;	;pdbechem	TH6;	;kegg	C06056;	;formula	C4H9NO4;	;cas	21768-45-6;	;reaxys	1722829
chebi:85271				(Kdo)2-lipid A 1-diphosphate(7-)		InChI=1S/C110H203N2O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)144-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)148-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)143-91(122)67-61-55-49-43-36-30-24-18-12-6)105(146-88(102(104)152-155(133,134)135)78-142-109(107(129)130)74-86(98(127)101(150-109)85(119)76-114)149-110(108(131)132)73-83(117)97(126)100(151-110)84(118)75-113)141-77-87-99(128)103(147-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(145-87)153-157(139,140)154-156(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H,139,140)(H2,133,134,135)(H2,136,137,138)/p-7/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1	FEIRMQZKCHCJCZ-OIPVZEHTSA-G	(Kdo)2-lipid A 1-diphosphate	C110H196N2O42P3	2311.64660	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O	alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-lipid A 1-diphosphate		chebi:62643	chebi:63551	chebi:28965		metacyc	CPD-17530;	;formula	C110H196N2O42P3;	;pmid	18047581
chebi:52656				O-acyltropine		C9H14NO2R	O-acyltropines	168.21300	CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC([*])=O		chebi:33308		formula	C9H14NO2R
chebi:65566				callophycol B		NFMVWIXBGOEENC-VJCWLMRASA-N	InChI=1S/C26H35Br4ClO/c1-15-6-7-20-25(4,18(15)13-16-12-17(27)14-19(28)23(16)32)10-8-21(29)26(20,5)11-9-22(31)24(2,3)30/h12,14,18,20-22,32H,1,6-11,13H2,2-5H3/t18-,20+,21-,22?,25+,26-/m1/s1	[H][C@]12CCC(=C)[C@@H](Cc3cc(Br)cc(Br)c3O)[C@]1(C)CC[C@@H](Br)[C@]2(C)CCC(Cl)C(C)(C)Br	718.62400	C26H35Br4ClO	2,4-dibromo-6-{[(1R,4aS,5R,6R,8aS)-6-bromo-5-(4-bromo-3-chloro-4-methylpentyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]methyl}phenol				chemspider	27023088;	;reaxys	11167770;	;formula	C26H35Br4ClO;	;pmid	17715978
chebi:127025				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		585.522	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	SPNWIHHPPMUGLU-BCDQWZCSSA-N	InChI=1S/C30H34Cl2N4O4/c1-19-15-36(20(2)18-37)29(38)14-23-13-24(34-30(39)22-8-10-33-11-9-22)5-7-27(23)40-28(19)17-35(3)16-21-4-6-25(31)26(32)12-21/h4-13,19-20,28,37H,14-18H2,1-3H3,(H,34,39)/t19-,20+,28-/m0/s1	C30H34Cl2N4O4		chebi:25529		lincs	LSM-38588;	;formula	C30H34Cl2N4O4
chebi:131726				brodimoprim		Ro 10-5970	brodimoprim	C13H15BrN4O2	Ro 105970	2,4-diamino-5-(4-bromo-3,5-dimethoxybenzyl)pyrimidine	InChI=1S/C13H15BrN4O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18)	brodimoprime	BFCRRLMMHNLSCP-UHFFFAOYSA-N	5-(4-bromo-3,5-dimethoxybenzyl)pyrimidine-2,4-diamine	339.188	brodimoprima	brodimoprimum	C=1(C=C(C(=C(C1)OC)Br)OC)CC=2C(=NC(=NC2)N)N		chebi:51683		wikipedia	Brodimoprim;	;kegg	D07238;	;formula	C13H15BrN4O2;	;cas	56518-41-3;	;pmid	7164825	8195840	8195832	7562018	8195841	8195848	6363003;	;reaxys	760113
chebi:120761				1-acetyl-N-[3-(N-ethyl-3-methylanilino)propyl]-2,3-dihydroindole-5-sulfonamide		GJTRBEXKWTUVKV-UHFFFAOYSA-N	415.551	CCN(CCCNS(=O)(=O)C1=CC2=C(C=C1)N(CC2)C(=O)C)C3=CC=CC(=C3)C	C22H29N3O3S	InChI=1S/C22H29N3O3S/c1-4-24(20-8-5-7-17(2)15-20)13-6-12-23-29(27,28)21-9-10-22-19(16-21)11-14-25(22)18(3)26/h5,7-10,15-16,23H,4,6,11-14H2,1-3H3				lincs	LSM-32203;	;formula	C22H29N3O3S
chebi:28578		chebi:1161	chebi:19639		2-hydroxyglutaryl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)CCC(O)=O	ITRSBJZNLOYNNR-RMNRSTNRSA-N	897.63414	2-hydroxyglutaryl-coenzyme A	2-Hydroxyglutaryl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxy-2-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C26H42N7O20P3S	InChI=1S/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13?,14-,18-,19-,20+,24-/m1/s1		chebi:62618		kegg	C03058;	;pmid	1417419	3691501;	;formula	C26H42N7O20P3S
chebi:66958				4-hydroxy-6-pentylpyran-2-one		InChI=1S/C10H14O3/c1-2-3-4-5-9-6-8(11)7-10(12)13-9/h6-7,11H,2-5H2,1H3	pentyldiacetic acid lactone	PDAL	C10H14O3	4-hydroxy-6-pentylpyran-2-one	C1(C=C(C=C(O1)CCCCC)O)=O	YIXLDRQOKWESBI-UHFFFAOYSA-N	4-hydroxy-6-pentyl-2-pyran-2-one	182.217		chebi:75885		reaxys	4402254;	;formula	C10H14O3
chebi:82486				3-Methylchrysene		InChI=1S/C19H14/c1-13-6-7-15-9-10-17-16-5-3-2-4-14(16)8-11-18(17)19(15)12-13/h2-12H,1H3	C19H14	JLIHUJWAXSZIHS-UHFFFAOYSA-N	Cc1ccc2ccc3c4ccccc4ccc3c2c1	242.31450				cas	3351-31-3;	;kegg	C19449;	;formula	C19H14
chebi:80606				Citalopram alcohol		PWOQCUKWOSNQHT-UHFFFAOYSA-N	C19H18FNO2	311.35010	OCCCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1	InChI=1S/C19H18FNO2/c20-17-6-4-16(5-7-17)19(9-1-2-10-22)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,1-2,9-10,13H2		chebi:18379		kegg	C16611;	;formula	C19H18FNO2
chebi:7060				Myxochlin A		406.430	OCC(CCCCNC(=O)c1cccc(O)c1O)NC(O)c1cccc(O)c1O	InChI=1S/C20H26N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,20,22-27,29H,1-2,5,10-11H2,(H,21,28)	Myxochlin A	PMQYPRBUOFBEAY-UHFFFAOYSA-N	C20H26N2O7		chebi:53443		kegg	C06448;	;formula	C20H26N2O7
chebi:125026				LSM-36488		WOCRQZHTIDNKHB-MAOIWGCQSA-N	InChI=1S/C26H25N3O/c30-25(16-21-12-14-27-15-13-21)29-17-23-26(24(18-29)28-23)22-10-8-20(9-11-22)7-6-19-4-2-1-3-5-19/h1-15,23-24,26,28H,16-18H2/t23-,24+,26?	C26H25N3O	395.497	C1[C@@H]2C([C@@H](N2)CN1C(=O)CC3=CC=NC=C3)C4=CC=C(C=C4)C=CC5=CC=CC=C5				lincs	LSM-36488;	;formula	C26H25N3O
chebi:100781				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		480.964	InChI=1S/C22H25ClN2O6S/c1-32(28,29)25-15-6-7-19-17(8-15)18-9-16(30-20(12-26)22(18)31-19)10-21(27)24-11-13-2-4-14(23)5-3-13/h2-8,16,18,20,22,25-26H,9-12H2,1H3,(H,24,27)/t16-,18+,20+,22-/m0/s1	LWPDCVYPXSZOFH-ZMUPPCTCSA-N	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl	C22H25ClN2O6S		chebi:35358		lincs	LSM-12155;	;formula	C22H25ClN2O6S
chebi:126907				(1R)-2-[(4-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		CC(C)NC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5=CC=C(C=C5)F	C28H33FN4O4	XBYPQBUOAZUQNE-QHCPKHFHSA-N	InChI=1S/C28H33FN4O4/c1-17(2)30-27(36)32-12-10-28(11-13-32)16-33(26(35)18-4-6-19(29)7-5-18)23(15-34)25-24(28)21-9-8-20(37-3)14-22(21)31-25/h4-9,14,17,23,31,34H,10-13,15-16H2,1-3H3,(H,30,36)/t23-/m0/s1	508.585				lincs	LSM-38470;	;formula	C28H33FN4O4
chebi:121747				3,4,5-trimethoxy-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide		InChI=1S/C18H18N2O4S/c1-20-12-7-5-6-8-15(12)25-18(20)19-17(21)11-9-13(22-2)16(24-4)14(10-11)23-3/h5-10H,1-4H3	ZQTAFLWONMGCNQ-UHFFFAOYSA-N	C18H18N2O4S	358.413	CN1C2=CC=CC=C2SC1=NC(=O)C3=CC(=C(C(=C3)OC)OC)OC				lincs	LSM-33189;	;formula	C18H18N2O4S
chebi:95427				(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		WIYHORLWMFSPCL-GPYNCYNASA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	InChI=1S/C32H47N3O6/c1-22-17-35(23(2)20-36)32(37)27-16-26(33(4)5)11-13-28(27)41-24(3)9-7-8-14-38-31(22)19-34(6)18-25-10-12-29-30(15-25)40-21-39-29/h10-13,15-16,22-24,31,36H,7-9,14,17-21H2,1-6H3/t22-,23+,24+,31+/m0/s1	569.733	C32H47N3O6		chebi:24995		lincs	LSM-6806;	;formula	C32H47N3O6
chebi:78125				fatty acid anion 18:0		fatty acid 18:0	[O-]C([*])=O	C18H35O2	283.46930		chebi:58953		formula	C18H35O2
chebi:88098				3beta,12alpha-dihydroxy-5beta-cholan-24-oic acid		3beta-deoxycholic acid	3beta,12alpha-dihydroxy-5beta-cholan-24-oic acid	Isodeoxycholic acid	392.573	InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1	(3beta,5beta,12alpha)-3,12-dihydroxycholan-24-oic acid	C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C	KXGVEGMKQFWNSR-OFYXWCICSA-N	C24H40O4	3-Epideoxycholic acid		chebi:36836	chebi:23775	chebi:3098		hmdb	HMDB00438;	;formula	C24H40O4;	;lipid_maps_instance	LMST04010042;	;cas	570-63-8;	;reaxys	3219883;	;pmid	14680217	10733557	26192599
chebi:117201				4-(2-chlorophenyl)-3-(5-methyl-3-phenyl-4-isoxazolyl)-1H-1,2,4-triazole-5-thione		AVIUBFYZEGCWIQ-UHFFFAOYSA-N	368.842	CC1=C(C(=NO1)C2=CC=CC=C2)C3=NNC(=S)N3C4=CC=CC=C4Cl	InChI=1S/C18H13ClN4OS/c1-11-15(16(22-24-11)12-7-3-2-4-8-12)17-20-21-18(25)23(17)14-10-6-5-9-13(14)19/h2-10H,1H3,(H,21,25)	C18H13ClN4OS				lincs	LSM-28650;	;formula	C18H13ClN4OS
chebi:35599				5H-tetrazole		DFRRALWXTFSAEC-UHFFFAOYSA-N	70.05354	CH2N4	C1N=NN=N1	5H-tetrazole	InChI=1S/CH2N4/c1-2-4-5-3-1/h1H2		chebi:35598		beilstein	1209499;	;formula	CH2N4
chebi:106503				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		LLKOVVHLWKWLBT-DOXZYTNZSA-N	InChI=1S/C21H33N3O6S/c1-7-20(25)24-11-14(2)19(29-5)12-23(4)21(26)17-10-16(22-31(6,27)28)8-9-18(17)30-13-15(24)3/h8-10,14-15,19,22H,7,11-13H2,1-6H3/t14-,15-,19-/m0/s1	CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C	C21H33N3O6S	455.570		chebi:24995		lincs	LSM-17861;	;formula	C21H33N3O6S
chebi:39127				magnesium cation		magnesium cation	Mg		chebi:39128		formula	Mg
chebi:85251				teicoplanin A2-2		GHOXVFYORXUCPY-PKMGYIMSSA-N	34-O-[2-(acetamido)-2-deoxy-beta-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-{2-deoxy-2-[(8-methyl-1-oxononyl)amino]-beta-D-glucopyranosyl}-42-O-alpha-D-mannopyranosylristomycin A aglycone	teichomycin A2 factor 2	34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-(2-deoxy-2-((8-methyl-1-oxononyl)amino)-beta-D-glucopyranosyl)-42-O-alpha-D-mannopyranosylristomycin A aglycone	teicoplanin A2-2	InChI=1S/C88H97Cl2N9O33/c1-33(2)8-6-4-5-7-9-60(108)94-68-74(113)71(110)58(31-101)129-87(68)132-78-55-25-40-26-56(78)126-52-17-13-38(23-47(52)90)77(131-86-67(92-34(3)103)73(112)70(109)57(30-100)128-86)69-84(121)98-66(85(122)123)45-28-42(105)29-54(127-88-76(115)75(114)72(111)59(32-102)130-88)61(45)44-22-37(12-14-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-20-41(104)27-43(21-39)124-53-24-36(11-15-50(53)107)62(91)80(117)93-48(79(116)95-64)19-35-10-16-51(125-55)46(89)18-35/h10-18,20-29,33,48,57-59,62-77,86-88,100-102,104-107,109-115H,4-9,19,30-32,91H2,1-3H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/t48-,57-,58-,59-,62-,63-,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1	C88H97Cl2N9O33	CC(C)CCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl	1879.65800		chebi:34994		cas	91032-26-7;	;patent	US4542018;	;pmid	11833531	25147913	25095906;	;formula	C88H97Cl2N9O33;	;reaxys	7508820
chebi:44035				N-[(4-\{[(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methyl](methyl)amino\}phenyl)carbonyl]-L-glutamic acid		N-[(4-{[(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid	442.42552	N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDIN-5-YL)METHYL]METHYLAMINO]-BENZOYL]-L-GLUTAMATE	[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)c1c([H])c([H])c(c([H])c1[H])N(C([H])([H])[H])C([H])([H])c1c([H])oc2nc(nc(N([H])[H])c12)N([H])[H])C(=O)O[H]	InChI=1S/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)/t13-/m0/s1	WXINNGCGSCFUCR-ZDUSSCGKSA-N	C20H22N6O6		chebi:21650		pdbechem	MOT;	;formula	C20H22N6O6
chebi:36667				tetrachlorocadmiate(2-)		Cl[Cd--](Cl)(Cl)Cl	254.22180	BLQCOXCFFXPODG-UHFFFAOYSA-J	tetrachloridocadmiate(2-)	[CdCl4](2-)	CdCl4(2-)	InChI=1S/Cd.4ClH/h;4*1H/q+2;;;;/p-4	CdCl4				gmelin	2439;	;formula	CdCl4;	;molbase	134
chebi:72330				(22S)-22-hydroxycampest-4-en-3-one		414.66360	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)C[C@@H](C)C(C)C	22alpha-Hydroxy-campest-4-en-3-one	InChI=1S/C28H46O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h16-19,22-26,30H,7-15H2,1-6H3/t18-,19+,22+,23-,24+,25+,26+,27+,28-/m1/s1	(22alpha)-hydroxycampest-4-en-3-one	22S-hydroxycampest-4-en-3-one	(22S,24R)-22-hydroxyergost-4-en-3-one	C28H46O2	(22S,24R)-22-Hydroxy-ergost-4 en-3-one	FMFAICDKESPFNH-NQMBQAPESA-N		chebi:47909		kegg	C15796;	;formula	C28H46O2;	;lipid_maps_instance	LMST01031116;	;metacyc	CPD-3945;	;knapsack	C00007519;	;reaxys	8008875
chebi:133430				N-acetylalliin		219.260	InChI=1S/C8H13NO4S/c1-3-4-14(13)5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-,14-/m0/s1	C8H13NO4S	N-acetyl-3-[(S)-prop-2-ene-1-sulfinyl]-L-alanine	CCCNUHFRBBIFHO-WJWGPLDTSA-N	[S@@](C[C@@H](C(O)=O)NC(=O)C)(CC=C)=O		chebi:21545		formula	C8H13NO4S
chebi:63318				NDSB 221		non detergent sulfobetaine 221	C9H19NO3S	3-(1-methylpiperidinio)-1-propanesulfonate	C[N+]1(CCCCC1)CCCS([O-])(=O)=O	DQNQWAVIDNVATL-UHFFFAOYSA-N	non-detergent sulfobetaine 221	3-(1-methylpiperidinium-1-yl)propane-1-sulfonate	221.31700	3-(1-methylpiperidinium)-1-propane sulfonate	InChI=1S/C9H19NO3S/c1-10(6-3-2-4-7-10)8-5-9-14(11,12)13/h2-9H2,1H3				formula	C9H19NO3S
chebi:106069				LSM-17430		C22H19NO2	329.393	ZYDLDXGCTFGYOD-UHFFFAOYSA-N	C1CCC2=C(C1)C3=C4N2C(=O)C(=C(C4=CC=C3)O)CC5=CC=CC=C5	InChI=1S/C22H19NO2/c24-21-17-11-6-10-16-15-9-4-5-12-19(15)23(20(16)17)22(25)18(21)13-14-7-2-1-3-8-14/h1-3,6-8,10-11,24H,4-5,9,12-13H2				lincs	LSM-17430;	;formula	C22H19NO2
chebi:100180				1-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C28H40N4O4	InChI=1S/C28H40N4O4/c1-19(2)29-28(34)30-23-12-13-25-24(14-23)27(33)31(5)17-26(35-6)20(3)15-32(21(4)18-36-25)16-22-10-8-7-9-11-22/h7-14,19-21,26H,15-18H2,1-6H3,(H2,29,30,34)/t20-,21-,26-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3	496.643	XLOJZIOISXYGBL-IPVFLDMMSA-N		chebi:24995		lincs	LSM-11557;	;formula	C28H40N4O4
chebi:106621				2-methoxy-N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		LTGSPNUZXQNZNT-BSRJHKFKSA-N	InChI=1S/C26H34N4O6/c1-17-13-30(25(32)19-7-6-10-27-12-19)18(2)15-36-22-11-20(28-24(31)16-34-4)8-9-21(22)26(33)29(3)14-23(17)35-5/h6-12,17-18,23H,13-16H2,1-5H3,(H,28,31)/t17-,18-,23-/m0/s1	C26H34N4O6	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CN=CC=C3	498.572		chebi:24995		lincs	LSM-17979;	;formula	C26H34N4O6
chebi:118411				N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3R,6R)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		CC1=C(C(=NO1)C)NC(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	HMAQNEDPCLDOSX-BMGDILEWSA-N	InChI=1S/C21H24Cl2N4O5/c1-11-20(12(2)32-27-11)26-21(30)25-17-6-4-14(31-18(17)10-28)8-19(29)24-9-13-3-5-15(22)16(23)7-13/h3-7,14,17-18,28H,8-10H2,1-2H3,(H,24,29)(H2,25,26,30)/t14-,17+,18+/m0/s1	483.346	C21H24Cl2N4O5		chebi:23697		lincs	LSM-29860;	;formula	C21H24Cl2N4O5
chebi:99289				LSM-10668		DIIJYNJFSHJSFY-IWOFBJJHSA-N	CN1C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	InChI=1S/C29H35N3O5/c1-31-19-26-25(35-3)13-12-23(37-26)14-15-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23+,25+,26+/m1/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-10668;	;formula	C29H35N3O5
chebi:131022				(6R,7R,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		CPZPDKPINUWRBY-DMDPSCGWSA-N	C1[C@H]2[C@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br	InChI=1S/C13H15BrN2O2/c14-9-3-1-8(2-4-9)13-10-5-15-6-12(18)16(10)11(13)7-17/h1-4,10-11,13,15,17H,5-7H2/t10-,11+,13+/m0/s1	311.174	C13H15BrN2O2				lincs	LSM-42570;	;formula	C13H15BrN2O2
chebi:42471				forskolin		Colforsin	7beta-acetoxy-8,13-epoxy-1alpha,6beta,9alpha-trihydroxylabd-14-en-11-one	(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate	Coleonolk	colforsina	410.50120	InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1	FORSKOLIN	[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C	OHCQJHSOBUTRHG-KGGHGJDLSA-N	colforsinum	colforsin	colforsine	Forskolin	C22H34O7		chebi:47622	chebi:3992		wikipedia	Forskolin;	;cas	66428-89-5	66575-29-9;	;pdbechem	FOK;	;kegg	C09076	D03584;	;formula	C22H34O7;	;drugbank	DB02587;	;beilstein	4300863;	;patent	US4476140	US4088659	DE2557784;	;pmid	15380183	19831022	14691682	7755573	7875530	17570033	15525467	11816015	8985363	7929167	12836714	9828101	1547891	16644480	8489512	15135319	9478958	7898427	12676767;	;knapsack	C00003416;	;reaxys	4300863
chebi:106640				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CCC3=CC=CC=C3)C	DDLXNYQUNGDADK-XXAUWVGASA-N	C29H41N3O4	InChI=1S/C29H41N3O4/c1-6-10-28(33)30-24-13-14-26-25(17-24)29(34)31(4)19-27(35-5)21(2)18-32(22(3)20-36-26)16-15-23-11-8-7-9-12-23/h7-9,11-14,17,21-22,27H,6,10,15-16,18-20H2,1-5H3,(H,30,33)/t21-,22+,27-/m0/s1	495.655		chebi:24995		lincs	LSM-17998;	;formula	C29H41N3O4
chebi:81242				12-Epideoxycholic acid		392.57200	12-Epideoxycholate	InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1	C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	KXGVEGMKQFWNSR-MFSKYVBHSA-N	C24H40O4				kegg	C17646;	;formula	C24H40O4
chebi:120799				1H-indazole-3-carboxylic acid [2-(4-nitroanilino)-2-oxoethyl] ester		InChI=1S/C16H12N4O5/c21-14(17-10-5-7-11(8-6-10)20(23)24)9-25-16(22)15-12-3-1-2-4-13(12)18-19-15/h1-8H,9H2,(H,17,21)(H,18,19)	C1=CC=C2C(=C1)C(=NN2)C(=O)OCC(=O)NC3=CC=C(C=C3)[N+](=O)[O-]	C16H12N4O5	340.291	KMAJRGJBFOTMBZ-UHFFFAOYSA-N				lincs	LSM-32242;	;formula	C16H12N4O5
chebi:86265				N-(1,2-saturated acyl)sphinganine		a dihydroceramide	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C[*]	C20H40NO3R		chebi:31488		pmid	19054355	22635113;	;formula	C20H40NO3R
chebi:96737				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-(4-methyl-1-piperazinyl)benzamide		C28H43N7O4	541.687	InChI=1S/C28H43N7O4/c1-21-16-35(22(2)19-36)27(37)6-5-11-34-17-24(29-30-34)20-39-26(21)18-32(4)28(38)23-7-9-25(10-8-23)33-14-12-31(3)13-15-33/h7-10,17,21-22,26,36H,5-6,11-16,18-20H2,1-4H3/t21-,22-,26+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)N4CCN(CC4)C)N=N2)[C@@H](C)CO	OIASBGFOQSUHIL-AOJNWGRGSA-N		chebi:24995		lincs	LSM-8116;	;formula	C28H43N7O4
chebi:117146				cyclopropanecarboxylic acid [2-oxo-2-(4-phenoxyanilino)ethyl] ester		InChI=1S/C18H17NO4/c20-17(12-22-18(21)13-6-7-13)19-14-8-10-16(11-9-14)23-15-4-2-1-3-5-15/h1-5,8-11,13H,6-7,12H2,(H,19,20)	C18H17NO4	C1CC1C(=O)OCC(=O)NC2=CC=C(C=C2)OC3=CC=CC=C3	311.333	PAQOYLONVIDZJD-UHFFFAOYSA-N		chebi:35618		lincs	LSM-28595;	;formula	C18H17NO4
chebi:73621				3-methylthioaspartic acid		3-(methylthio)-L-aspartic acid	3-(methylsulfanyl)aspartic acid	CSC([C@H](N)C(O)=O)C(O)=O	C5H9NO4S	InChI=1S/C5H9NO4S/c1-11-3(5(9)10)2(6)4(7)8/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3?/m0/s1	179.19400	3-(methylsulfanyl)-L-aspartic acid	AOSGDBLMPHPJQU-SCQFTWEKSA-N		chebi:86315	chebi:26834	chebi:83822	chebi:66873	chebi:36164		pmid	19736993	22174266	20007320;	;formula	C5H9NO4S;	;reaxys	18571117
chebi:119273				LSM-30722		InChI=1S/C30H36N2O3/c1-22-17-32(23(2)20-33)30(34)28-16-10-9-15-27(28)26-14-8-7-13-25(26)21-35-29(22)19-31(3)18-24-11-5-4-6-12-24/h4-16,22-23,29,33H,17-21H2,1-3H3/t22-,23-,29-/m0/s1	C30H36N2O3	BOHOTNADZNISIN-BOSRLCDASA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO	472.620				lincs	LSM-30722;	;formula	C30H36N2O3
chebi:111939				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4	PEPLWFCUXOTHLS-WOVHNISZSA-N	572.742	InChI=1S/C28H36N4O5S2/c1-19-6-9-23(10-7-19)39(34,35)30-22-8-11-25-24(14-22)28(33)31(4)16-26(36-5)20(2)15-32(21(3)18-37-25)17-27-29-12-13-38-27/h6-14,20-21,26,30H,15-18H2,1-5H3/t20-,21-,26-/m0/s1	C28H36N4O5S2		chebi:24995		lincs	LSM-23352;	;formula	C28H36N4O5S2
chebi:113005				2-(2-chloroanilino)-4-oxo-4-phenylbutanoic acid (2-oxo-2-thiophen-2-ylethyl) ester		InChI=1S/C22H18ClNO4S/c23-16-9-4-5-10-17(16)24-18(13-19(25)15-7-2-1-3-8-15)22(27)28-14-20(26)21-11-6-12-29-21/h1-12,18,24H,13-14H2	C22H18ClNO4S	XUEJLVAMACFDKR-UHFFFAOYSA-N	C1=CC=C(C=C1)C(=O)CC(C(=O)OCC(=O)C2=CC=CS2)NC3=CC=CC=C3Cl	427.902		chebi:46874		lincs	LSM-24415;	;formula	C22H18ClNO4S
chebi:114813				N-[[5-(3-chloro-4-methylphenyl)-2-furanyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide		406.912	C17H15ClN4O2S2	InChI=1S/C17H15ClN4O2S2/c1-10-3-4-12(7-14(10)18)15-6-5-13(24-15)8-19-21-16(23)9-25-17-22-20-11(2)26-17/h3-8H,9H2,1-2H3,(H,21,23)	QMPRPPMKSBBTOV-UHFFFAOYSA-N	CC1=C(C=C(C=C1)C2=CC=C(O2)C=NNC(=O)CSC3=NN=C(S3)C)Cl		chebi:35683		lincs	LSM-26275;	;formula	C17H15ClN4O2S2
chebi:34813				Leucomycin A13		InChI=1S/C41H69NO14/c1-10-11-13-18-31(46)54-39-27(5)52-33(23-41(39,6)49)55-36-26(4)53-40(35(48)34(36)42(7)8)56-37-28(19-20-43)21-24(2)29(44)17-15-12-14-16-25(3)51-32(47)22-30(45)38(37)50-9/h12,14-15,17,20,24-30,33-40,44-45,48-49H,10-11,13,16,18-19,21-23H2,1-9H3/b14-12+,17-15+/t24-,25-,26-,27+,28+,29+,30-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1	CCCCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\\C=C\\C=C\\C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]2OC)[C@H](O)[C@H]1N(C)C	Leucomycin A13	C41H69NO14	799.986	CUDHGRIZNLIHBG-TYBIZVFLSA-N		chebi:25106		cas	78897-52-6;	;kegg	C14063;	;formula	C41H69NO14
chebi:121530				4-[[[2-nitro-4-(1-pyrrolidinylsulfonyl)phenyl]hydrazinylidene]methyl]benzoic acid		InChI=1S/C18H18N4O6S/c23-18(24)14-5-3-13(4-6-14)12-19-20-16-8-7-15(11-17(16)22(25)26)29(27,28)21-9-1-2-10-21/h3-8,11-12,20H,1-2,9-10H2,(H,23,24)	C18H18N4O6S	VTZLJDIDMPWOHR-UHFFFAOYSA-N	C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)NN=CC3=CC=C(C=C3)C(=O)O)[N+](=O)[O-]	418.426		chebi:35358		lincs	LSM-32973;	;formula	C18H18N4O6S
chebi:53063				2,4,6-trinitrobenzenesulfonic acid		NHJVRSWLHSJWIN-UHFFFAOYSA-N	OS(=O)(=O)c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O	2,4,6-trinitrobenzenesulfonic acid	Picryl sulfonic acid	C6H3N3O9S	Trinitrobenzenesulfonic acid	picrylsulfonic acid	2,4,6-Trinitrobenzene-1-sulfonic acid	InChI=1S/C6H3N3O9S/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-2H,(H,16,17,18)	293.16800	TNBS	2,4,6-Trinitrobenzenesulfonic acid		chebi:33555		wikipedia	2\,4\,6-Trinitrobenzenesulfonic_acid;	;cas	2508-19-2;	;gmelin	1051138;	;formula	C6H3N3O9S;	;beilstein	572358;	;pmid	23353033	11033063	23275612	23558009	16675348	23658667	23537331	23434856	7994925	9326394	12631250	23307099	9540973	23246254	10771133	17979222	7843258;	;reaxys	572358
chebi:99588				LSM-10967		C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC	YDHXSWOLXDIZHC-JPPXYHIZSA-N	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21+,22-,23+/m1/s1	473.563		chebi:24995		lincs	LSM-10967;	;formula	C25H35N3O6
chebi:105634				N-[2-(1,3-benzothiazol-2-ylthio)-1-oxoethyl]-1-methyl-2-pyrrolecarboxamide		331.415	C15H13N3O2S2	InChI=1S/C15H13N3O2S2/c1-18-8-4-6-11(18)14(20)17-13(19)9-21-15-16-10-5-2-3-7-12(10)22-15/h2-8H,9H2,1H3,(H,17,19,20)	CN1C=CC=C1C(=O)NC(=O)CSC2=NC3=CC=CC=C3S2	WBNDJQAEQQGCPK-UHFFFAOYSA-N				lincs	LSM-16997;	;formula	C15H13N3O2S2
chebi:3517				Cefuroxime sodium		[Na+].CO\\N=C(/C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C([O-])=O)c1ccco1	C16H15N4O8S.Na	Cefuroxime sodium	InChI=1S/C16H16N4O8S.Na/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20;/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24);/q;+1/p-1/b19-9-;/t10-,14-;/m1./s1	URDOHUPGIOGTKV-JTBFTWTJSA-M	446.369				cas	56238-63-2;	;kegg	D00915	C08108;	;formula	C16H15N4O8S.Na
chebi:82722				levodropropizine		(2S)-3-(4-phenylpiperazin-1-yl)propane-1,2-diol	levodropropizinum	levodropropizina	S-(-)-3-(4-Phenylpiperazin-1-yl)propane-1,2-diol	236.31010	PTVWPYVOOKLBCG-ZDUSSCGKSA-N	levdropropizine	InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2/t13-/m0/s1	levodropropizine	(-)-(S)-3-(4-Phenyl-1-piperazinyl)-1,2-propanediol	OC[C@@H](O)CN1CCN(CC1)c1ccccc1	C13H20N2O2	(-)-Dropropizine		chebi:35681		kegg	D08119;	;formula	C13H20N2O2;	;cas	99291-25-5;	;patent	KR20120033557	WO2011126327;	;pmid	1611233	14505734	1827388	23225830	3196407	19796190	1820875	24085318	2798991	2631057	3196408	21806417	23641334	22771902	23351597	3196411	8147948	23509871;	;reaxys	3592398
chebi:53576				pyrimidine-2-thiol		2-Thiopyrimidine	C4H4N2S	2-Pyrimidinethiol	InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)	2-Mercaptopyrimidine	pyrimidine-2-thiol	HBCQSNAFLVXVAY-UHFFFAOYSA-N	112.15300	Sc1ncccn1	MPY		chebi:82711		cas	1450-85-7;	;beilstein	742007;	;pmid	3654008	2215478	24763648	18220373	18967379	18311566;	;formula	C4H4N2S;	;reaxys	742007
chebi:123271				1-[1-(4-methoxyphenyl)-4-pyrazolo[3,4-d]pyrimidinyl]-4-piperidinecarboxamide		COC1=CC=C(C=C1)N2C3=C(C=N2)C(=NC=N3)N4CCC(CC4)C(=O)N	InChI=1S/C18H20N6O2/c1-26-14-4-2-13(3-5-14)24-18-15(10-22-24)17(20-11-21-18)23-8-6-12(7-9-23)16(19)25/h2-5,10-12H,6-9H2,1H3,(H2,19,25)	352.391	YWFYZVSYSGCWRK-UHFFFAOYSA-N	C18H20N6O2				lincs	LSM-34713;	;formula	C18H20N6O2
chebi:34562				Benzo[a]pyrene-7,8-diol		OC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O	Benzo[a]pyrene-7,8-dihydrodiol	286.325	InChI=1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H	C20H14O2	YDXRLMMGARHIIC-UHFFFAOYSA-N	Benzo[a]pyrene-7,8-diol				cas	13345-25-0;	;kegg	C14852;	;formula	C20H14O2
chebi:66059				hypocrellin D		(3R,4S)-3-acetyl-1,4,7-trihydroxy-2,6,10,13-tetramethoxy-4-methyl-4,5-dihydro-3H-cyclohepta[1,2-a:7,6-a']dinaphthalene-8,11,12,15-tetrone	InChI=1S/C30H26O12/c1-10(31)23-22-19(21-18(27(37)29(22)42-6)13(33)8-15(40-4)25(21)35)16-11(9-30(23,2)38)28(41-5)26(36)17-12(32)7-14(39-3)24(34)20(16)17/h7-8,23,36-38H,9H2,1-6H3/t23-,30+/m1/s1	UVHNWRDTZAYVST-DJUQAAIZSA-N	COC1=CC(=O)c2c(O)c(OC)c3C[C@](C)(O)[C@H](C(C)=O)c4c(OC)c(O)c5C(=O)C=C(OC)C(=O)c5c4-c3c2C1=O	C30H26O12	578.52020		chebi:35618	chebi:132157	chebi:51867	chebi:26878		pmid	16915819;	;formula	C30H26O12
chebi:85748				triacylglycerol 56:8		903.4058	TG(56:8)	triacylglycerol(56:8)	C59H98O6	TAG(56:8)	[*]C(=O)OCC(COC([*])=O)OC([*])=O		chebi:17855		formula	C59H98O6
chebi:50679				methotrexate disodium		methotrexate sodium	InChI=1S/C20H22N8O5.2Na/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);;/q;2*+1/p-2/t13-;;/m0../s1	Ledertrexate	C20H20N8O5.2Na	disodium (2S)-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)pentanedioate	C20H20N8Na2O5	498.40326	Rheumatrex	[Na+].[Na+].CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O	Emtexate	DASQOOZCTWOQPA-GXKRWWSZSA-L				beilstein	6045736;	;drugbank	DB00563;	;formula	C20H20N8O5.2Na	C20H20N8Na2O5
chebi:107134				3-[4-[(2-hydroxy-5-phenylphenyl)methyl]-1-piperazinyl]propanenitrile		UFHCIZMKGASAMK-UHFFFAOYSA-N	321.417	C20H23N3O	C1CN(CCN1CCC#N)CC2=C(C=CC(=C2)C3=CC=CC=C3)O	InChI=1S/C20H23N3O/c21-9-4-10-22-11-13-23(14-12-22)16-19-15-18(7-8-20(19)24)17-5-2-1-3-6-17/h1-3,5-8,15,24H,4,10-14,16H2				lincs	LSM-18488;	;formula	C20H23N3O
chebi:23716				difluoroacetic acid		96.03289	C2H2F2O2	OC(=O)C(F)F	PBWZKZYHONABLN-UHFFFAOYSA-N	InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)	Difluoressigsaeure	difluoroacetic acid	DFA		chebi:25384		cas	381-73-7;	;beilstein	1098588;	;gmelin	101073;	;reaxys	1098588;	;formula	C2H2F2O2
chebi:73329				Ala-Asn-Asp-Pro		InChI=1S/C16H25N5O8/c1-7(17)13(25)19-8(5-11(18)22)14(26)20-9(6-12(23)24)15(27)21-4-2-3-10(21)16(28)29/h7-10H,2-6,17H2,1H3,(H2,18,22)(H,19,25)(H,20,26)(H,23,24)(H,28,29)/t7-,8-,9-,10-/m0/s1	L-Ala-L-Asn-L-Asp-L-Pro	A-N-D-P	C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(O)=O	415.39840	C16H25N5O8	L-alanyl-L-asparaginyl-L-alpha-aspartyl-L-proline	ANDP	YIQAOPNCIJVKDN-XKNYDFJKSA-N		chebi:48030		formula	C16H25N5O8
chebi:30580				hydridosilicon		SiH	QHGSGZLLHBKSAH-UHFFFAOYSA-N	29.09340	hydridosilicon	[Si][H]	silicon(I) hydride	silicon hydride	HSi	InChI=1S/HSi/h1H	silylidyne				cas	13774-94-2;	;gmelin	254;	;formula	HSi
chebi:125947				[(3aS,4R,9bS)-1-(3-methoxyphenyl)sulfonyl-5-methyl-8-[2-(3-pyridinyl)ethynyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		XFZXYNJZDQRLIG-YGPDHOBYSA-N	InChI=1S/C27H27N3O4S/c1-29-25-11-10-19(8-9-20-5-4-13-28-17-20)15-24(25)27-23(26(29)18-31)12-14-30(27)35(32,33)22-7-3-6-21(16-22)34-2/h3-7,10-11,13,15-17,23,26-27,31H,12,14,18H2,1-2H3/t23-,26-,27-/m0/s1	CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C#CC4=CN=CC=C4)S(=O)(=O)C5=CC=CC(=C5)OC)CO	489.588	C27H27N3O4S				lincs	LSM-37514;	;formula	C27H27N3O4S
chebi:28277		chebi:22920	chebi:3169		brassinolide		C28H48O6	(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-7a-homo-7-oxa-5alpha-campestan-6-one	Brassinolide	[H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C	480.67712	InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1	IXVMHGVQKLDRKH-KNBKMWSGSA-N	(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-6,7-seco-5alpha-campestano-6,7-lactone		chebi:36835		beilstein	3633298;	;kegg	C08814;	;formula	C28H48O6;	;lipid_maps_instance	LMST01140001;	;cas	72962-43-7;	;knapsack	C00000176
chebi:107432				(3R,3aS,7R,7aS)-3-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-7-methyl-2-(phenylmethyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one		OGOYFYBJGOZDCJ-SZOMIKIBSA-N	C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N([C@H]2C3=C(C=C(C=C3)C4=CC=C(C=C4)N(C)C)F)CC5=CC=CC=C5	454.579	InChI=1S/C30H31FN2O/c1-20-8-7-11-26-28(20)30(34)33(19-21-9-5-4-6-10-21)29(26)25-17-14-23(18-27(25)31)22-12-15-24(16-13-22)32(2)3/h4-7,9-18,20,26,28-29H,8,19H2,1-3H3/t20-,26+,28+,29+/m1/s1	C30H31FN2O				lincs	LSM-18786;	;formula	C30H31FN2O
chebi:103764				N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@H](C)CO	C27H36N2O6S2	InChI=1S/C27H36N2O6S2/c1-19-9-12-24(13-10-19)36(31,32)28(4)17-26-20(2)16-29(21(3)18-30)37(33,34)27-14-11-23(15-25(27)35-26)22-7-5-6-8-22/h7,9-15,20-21,26,30H,5-6,8,16-18H2,1-4H3/t20-,21+,26-/m0/s1	548.718	ZNXYRHHWSDGXHP-UZINWLIJSA-N		chebi:35358		lincs	LSM-15108;	;formula	C27H36N2O6S2
chebi:128319				N'-(2-aminophenyl)-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		STCNQGKHPZHYJD-XIWHWFKQSA-N	InChI=1S/C38H48F3N5O5/c1-25-21-46(26(2)24-47)37(50)20-28-19-30(43-35(48)11-5-4-6-12-36(49)44-32-10-8-7-9-31(32)42)17-18-33(28)51-34(25)23-45(3)22-27-13-15-29(16-14-27)38(39,40)41/h7-10,13-19,25-26,34,47H,4-6,11-12,20-24,42H2,1-3H3,(H,43,48)(H,44,49)/t25-,26-,34+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	711.815	C38H48F3N5O5				lincs	LSM-39874;	;formula	C38H48F3N5O5
chebi:73009				1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine zwitterion		GPE(16:0/20:4)	1-palmitoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine zwitterion	1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)	C41H74NO8P	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine	2-azaniumylethyl (2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphate	DRIVXEVMDWCWLI-CAQMIEAISA-N	1-palmitoyl-2-arachidonoyl-GPE	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine zwitterion	PE(16:0/20:4(5Z,8Z,11Z,14Z))	1-palmitoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion	1-hexadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion	C(C[NH3+])OP(=O)([O-])OC[C@H](OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)COC(=O)CCCCCCCCCCCCCCC	740.003	InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,39H,3-10,12,14-16,19,21,23-25,27,29-38,42H2,1-2H3,(H,45,46)/b13-11-,18-17-,22-20-,28-26-/t39-/m1/s1		chebi:71730		formula	C41H74NO8P
chebi:129933				N-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		C36H55N3O6S	InChI=1S/C36H55N3O6S/c1-26-14-17-32(18-15-26)46(42,43)37-31-16-19-34-33(21-31)36(41)39(28(3)25-40)22-27(2)35(44-20-10-9-11-29(4)45-34)24-38(5)23-30-12-7-6-8-13-30/h14-19,21,27-30,35,37,40H,6-13,20,22-25H2,1-5H3/t27-,28+,29+,35-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4	657.906	YKADZYQVAJPHMU-JMXBWBRMSA-N		chebi:24995		lincs	LSM-41484;	;formula	C36H55N3O6S
chebi:107122				2-[(1-methyl-3-indolyl)thio]-N-(2-thiazolyl)acetamide		InChI=1S/C14H13N3OS2/c1-17-8-12(10-4-2-3-5-11(10)17)20-9-13(18)16-14-15-6-7-19-14/h2-8H,9H2,1H3,(H,15,16,18)	C14H13N3OS2	VPRQXDRHRDWCGT-UHFFFAOYSA-N	CN1C=C(C2=CC=CC=C21)SCC(=O)NC3=NC=CS3	303.405				lincs	LSM-18476;	;formula	C14H13N3OS2
chebi:72371				phosphatidylserine 44:1-2OH(1-)		C50H95NO12P	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	933.2676	PS(44:1-2OH)	PS 44:1-2OH	phosphatidylserine(44:1-2OH)		chebi:57262		formula	C50H95NO12P
chebi:79198				ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester		ascarosyloxycarboxylic acid beta-D-glucopyranos-1-yl esters	ascaroside beta-D-glucopyranos-1-yl ester	ascaroside beta-D-glucopyranos-1-yl esters	ascarosyloxycarboxylic acid beta-D-glucopyranos-1-yl ester	ascarosyloxycarboxylic acid beta-D-glucopyranosyl esters		chebi:33308	chebi:22798		formula	
chebi:60332				alpha-D-mannose 6-phosphate(2-)		C6H11O9P	alpha-D-mannose 6-phosphate	258.11990	InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6+/m1/s1	alpha-D-mannopyranose 6-phosphate	O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O	6-O-phosphonato-alpha-D-mannopyranose	alpha-D-mannose 6-phosphate dianion	NBSCHQHZLSJFNQ-PQMKYFCFSA-L				beilstein	5854714;	;metacyc	MANNOSE-6P;	;formula	C6H11O9P
chebi:109084				[4-(2-pyridinyl)-1-piperazinyl]-[2-(3,4,5-trimethoxyphenyl)-4-quinolinyl]methanone		484.547	C28H28N4O4	KYEGRIRKYLGVNS-UHFFFAOYSA-N	InChI=1S/C28H28N4O4/c1-34-24-16-19(17-25(35-2)27(24)36-3)23-18-21(20-8-4-5-9-22(20)30-23)28(33)32-14-12-31(13-15-32)26-10-6-7-11-29-26/h4-11,16-18H,12-15H2,1-3H3	COC1=CC(=CC(=C1OC)OC)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CCN(CC4)C5=CC=CC=N5				lincs	LSM-20482;	;formula	C28H28N4O4
chebi:115403				N-[(5R,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C22H33N3O5/c1-7-21(27)23-17-8-9-18-19(10-17)30-13-15(3)25(16(4)26)11-14(2)20(29-6)12-24(5)22(18)28/h8-10,14-15,20H,7,11-13H2,1-6H3,(H,23,27)/t14-,15+,20+/m1/s1	GETIABPODKAIIC-SIFCLUCFSA-N	C22H33N3O5	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C)C)OC)C	419.515		chebi:24995		lincs	LSM-26860;	;formula	C22H33N3O5
chebi:63003				1-O-(4-deoxy-alpha-D-xylo-hexopyranosyl)-N-hexacosanoylsphinganine		4-deoxy-Galalpha-Cer(d18:0/26:0)	N-{(2S,3R)-1-[(4-deoxy-alpha-D-galactopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide	1-O-(4-deoxy-alpha-D-galactopyranosyl)-N-hexacosanoylsphinganine	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)C[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	(2S,3R)-1-(4''-deoxy-alpha-D-galactopyranosyl)-2-hexacosanoylaminooctadecane-3-ol	C50H99NO7	SBJWEMJDCMAIOT-AHRAGLCISA-N	InChI=1S/C50H99NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(55)51-45(43-57-50-49(56)47(54)41-44(42-52)58-50)46(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h44-47,49-50,52-54,56H,3-43H2,1-2H3,(H,51,55)/t44-,45-,46+,47-,49+,50-/m0/s1	826.32360	4',4''-deoxy-alpha-GalCer	N-{(2S,3R)-1-[(4-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3-hydroxyoctadecan-2-yl}hexacosanamide		chebi:60451		reaxys	20130150;	;formula	C50H99NO7;	;pmid	21376639	19535248
chebi:32637				D-methioninate		(2R)-2-amino-4-(methylsulfanyl)butanoate	D-methioninate	148.20444	C5H10NO2S	FFEARJCKVFRZRR-SCSAIBSYSA-M	InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-/m1/s1	CSCC[C@@H](N)C([O-])=O	D-methionine anion		chebi:32644		gmelin	720123;	;formula	C5H10NO2S
chebi:111581				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CNC)[C@@H](C)CO	InChI=1S/C25H33N3O4/c1-17-15-28(18(2)16-29)25(31)13-20-12-21(9-10-22(20)32-23(17)14-26-3)27-24(30)11-19-7-5-4-6-8-19/h4-10,12,17-18,23,26,29H,11,13-16H2,1-3H3,(H,27,30)/t17-,18+,23+/m1/s1	439.548	C25H33N3O4	RIHRPLOFFJCHJI-STSQHVNTSA-N		chebi:22160		lincs	LSM-22995;	;formula	C25H33N3O4
chebi:31012				noviose		192.20964	VXFVJCLMUVIKKX-LYFYHCNISA-N	InChI=1S/C8H16O5/c1-8(2,12)7(13-3)6(11)5(10)4-9/h4-7,10-12H,1-3H3/t5-,6-,7+/m0/s1	6-deoxy-5-C-methyl-4-O-methyl-L-lyxo-hexose	[H][C@](O)(C=O)[C@]([H])(O)[C@@]([H])(OC)C(C)(C)O	(2R,3S,4R)-2,3,5-trihydroxy-4-methoxy-5-methylhexanal	C8H16O5	C-5,C-5,O-4-trimethyl-L-lyxose				beilstein	1707604;	;formula	C8H16O5
chebi:24960		chebi:6124		ketoaldehyde		ketoaldehydes		chebi:17478	chebi:17087		kegg	C01928
chebi:124894				1-[[(2R,3R)-8-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		ZRCDNGSFFJIYNS-JVAFGIKQSA-N	C30H40FN5O5	569.669	InChI=1S/C30H40FN5O5/c1-19-16-36(20(2)18-37)28(38)25-15-24(33-29(39)32-22-7-5-4-6-8-22)13-14-26(25)41-27(19)17-35(3)30(40)34-23-11-9-21(31)10-12-23/h9-15,19-20,22,27,37H,4-8,16-18H2,1-3H3,(H,34,40)(H2,32,33,39)/t19-,20+,27+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO				lincs	LSM-36336;	;formula	C30H40FN5O5
chebi:128286				(8S,9R,10S)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		InChI=1S/C26H31N3O3/c1-19(31)9-10-20-11-13-21(14-12-20)25-23-17-28(15-5-6-16-29(23)24(25)18-30)26(32)27-22-7-3-2-4-8-22/h2-4,7-8,11-14,19,23-25,30-31H,5-6,15-18H2,1H3,(H,27,32)/t19-,23-,24-,25-/m1/s1	C26H31N3O3	ONYAVZAYLWWDRV-NTMFSWBNSA-N	C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4)O	433.544				lincs	LSM-39841;	;formula	C26H31N3O3
chebi:3565				Cetrimide		Cetrimide	CXRFDZFCGOPDTD-UHFFFAOYSA-M	336.394	C17H38N.Br	InChI=1S/C17H38N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;/h5-17H2,1-4H3;1H/q+1;/p-1	[Br-].CCCCCCCCCCCCCC[N+](C)(C)C	Tetradecyl trimethyl ammonium bromide				cas	8044-71-1;	;kegg	C11279;	;formula	C17H38N.Br
chebi:93088				ethyl 4-[2-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoate		CCOC(=O)C1=CC=C(C=C1)N2C=CC=C2C=C3C(=O)NC(=O)N3	WFXMVRXENNDAML-UHFFFAOYSA-N	C17H15N3O4	325.319	InChI=1S/C17H15N3O4/c1-2-24-16(22)11-5-7-12(8-6-11)20-9-3-4-13(20)10-14-15(21)19-17(23)18-14/h3-10H,2H2,1H3,(H2,18,19,21,23)				lincs	LSM-3386;	;formula	C17H15N3O4
chebi:38190				5-fluorocytidine		STRZQWQNZQMHQR-UAKXSSHOSA-N	C9H12FN3O5	InChI=1S/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1	Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	5-fluorocytidine	261.20720		chebi:23524		beilstein	621779	621109;	;cas	2341-22-2;	;formula	C9H12FN3O5
chebi:96208				3-fluoro-N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		HYLLQKBLPQWSSO-XGHQBKJUSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)N=N2)[C@@H](C)CO	C22H32FN5O5S	497.585	InChI=1S/C22H32FN5O5S/c1-16-11-28(17(2)14-29)22(30)8-5-9-27-12-19(24-25-27)15-33-21(16)13-26(3)34(31,32)20-7-4-6-18(23)10-20/h4,6-7,10,12,16-17,21,29H,5,8-9,11,13-15H2,1-3H3/t16-,17-,21+/m0/s1		chebi:24995		lincs	LSM-7587;	;formula	C22H32FN5O5S
chebi:103488				3-cyclohexyl-1-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		STZYNHZFNFWBAK-UBRKHCEVSA-N	InChI=1S/C33H55N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24+,25+,30-/m1/s1	C33H55N5O6	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	617.821		chebi:24995		lincs	LSM-14832;	;formula	C33H55N5O6
chebi:64930				1-acyl-sn-glycero-3-phospho-1D-myo-inositol		O[C@H](COC([*])=O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O		chebi:16617		formula	
chebi:104410				N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		C23H31N5O4	441.524	InChI=1S/C23H31N5O4/c1-15-12-27(3)16(2)14-32-20-10-17(26-22(29)19-11-24-8-9-25-19)6-7-18(20)23(30)28(4)13-21(15)31-5/h6-11,15-16,21H,12-14H2,1-5H3,(H,26,29)/t15-,16+,21-/m1/s1	WHHUAOMDORXOMQ-VWKPWSFCSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-15774;	;formula	C23H31N5O4
chebi:94410				3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine		C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4	C19H20FNO3	AHOUBRCZNHFOSL-UHFFFAOYSA-N	329.366	InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2				lincs	LSM-5101;	;formula	C19H20FNO3
chebi:65022				gammaGluCys(IAN)		404.44000	indole-3-acetonitrile-L-gamma-glutamyl-L-cysteine conjugate	FGSKBDHSKRORJJ-XRJCJLGXSA-N	indole-3-acetonitrile-gamma-glutamylcysteine conjugate	L-gamma-glutamyl-S-[cyano(1H-indol-3-yl)methyl]-L-cysteine	InChI=1S/C18H20N4O5S/c19-7-15(11-8-21-13-4-2-1-3-10(11)13)28-9-14(18(26)27)22-16(23)6-5-12(20)17(24)25/h1-4,8,12,14-15,21H,5-6,9,20H2,(H,22,23)(H,24,25)(H,26,27)/t12-,14-,15?/m0/s1	L-gamma-Glu-L-Cys-(IAN)	N[C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(O)=O)C(O)=O	C18H20N4O5S		chebi:46761	chebi:18379		pmid	19567706;	;formula	C18H20N4O5S;	;metacyc	CPD-12635
chebi:28202		chebi:285	chebi:18835		[hydroxy(phenyl)methyl]succinyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[2-(carboxymethyl)-3-hydroxy-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C32H46N7O20P3S	2-(alpha-hydroxybenzyl)succinyl-coenzyme A	973.73010	(Hydroxymethylphenyl)succinyl-CoA	2-(alpha-hydroxybenzyl)succinyl-CoA	DVSQFPLMOLPRDU-ONDZYRKQSA-N	InChI=1S/C32H46N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,23-26,30,43-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18?,19-,23?,24-,25-,26+,30-/m1/s1	[hydroxy(phenyl)methyl]succinyl-coenzyme A	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)C(O)c1ccccc1		chebi:62618		um-bbd_compid	c0343;	;kegg	C09819;	;formula	C32H46N7O20P3S
chebi:63442				hexonic acid derivative		hexonic acid derivatives		chebi:63441		formula	
chebi:70201				6-C-[2'-O-alpha-L-rhamnopyranosyl-(1''->2')]-alpha-L-arabinopyranosylluteolin		(1S)-1,5-anhydro-2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-L-arabinitol	564.49210	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O	KWYUKTMFRNMTME-UVWNYDFQSA-N	C26H28O14	InChI=1S/C26H28O14/c1-8-19(32)22(35)23(36)26(38-8)40-25-20(33)14(31)7-37-24(25)18-13(30)6-16-17(21(18)34)12(29)5-15(39-16)9-2-3-10(27)11(28)4-9/h2-6,8,14,19-20,22-28,30-36H,7H2,1H3/t8-,14-,19-,20-,22+,23+,24-,25+,26-/m0/s1				pmid	21080643;	;formula	C26H28O14;	;reaxys	21148644
chebi:9609				Tizanidine hydrochloride		Tizanidine hydrochloride	C9H8ClN5S.HCl				cas	64461-82-1;	;kegg	D00776;	;formula	C9H8ClN5S.HCl
chebi:116761				1-(4-fluorophenyl)-4-[[1-(2-phenylethyl)-5-tetrazolyl]-thiophen-2-ylmethyl]piperazine		448.561	C1CN(CCN1C2=CC=C(C=C2)F)C(C3=CC=CS3)C4=NN=NN4CCC5=CC=CC=C5	InChI=1S/C24H25FN6S/c25-20-8-10-21(11-9-20)29-14-16-30(17-15-29)23(22-7-4-18-32-22)24-26-27-28-31(24)13-12-19-5-2-1-3-6-19/h1-11,18,23H,12-17H2	C24H25FN6S	GEKYGCMWODMRGE-UHFFFAOYSA-N				lincs	LSM-28213;	;formula	C24H25FN6S
chebi:71369				N-octadecanoyl-15-methylhexadecasphing-4-enine		InChI=1S/C35H69NO3/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-35(39)36-33(31-37)34(38)29-26-23-20-17-15-16-19-22-25-28-32(2)3/h26,29,32-34,37-38H,4-25,27-28,30-31H2,1-3H3,(H,36,39)/b29-26+/t33-,34+/m0/s1	551.92730	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]octadecanamide	C35H69NO3	XEEHNVKBTOVJMU-DRCNTAKHSA-N		chebi:70846		formula	C35H69NO3
chebi:62347				alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap		alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-L-rhamnose	alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha	6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose	C20H35NO14	513.49020	InChI=1S/C20H35NO14/c1-5-11(25)14(28)17(18(30)31-5)35-19-9(21-7(3)23)16(12(26)8(4-22)33-19)34-20-15(29)13(27)10(24)6(2)32-20/h5-6,8-20,22,24-30H,4H2,1-3H3,(H,21,23)/t5-,6-,8+,9+,10-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20-/m0/s1	CDTUTXPHBDOWEY-BJRZJUBRSA-N	C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O				pmid	7521740;	;formula	C20H35NO14
chebi:33220		chebi:31863	chebi:20143		3-monobromobisphenol A		3-Monobromobisphenol A	2-bromo-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol	VENULINRALIKKV-UHFFFAOYSA-N	307.18240	InChI=1S/C15H15BrO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3	2-bromo-4-[1-(4-hydroxyphenyl)-1-methylethyl]phenol	C15H15BrO2	CC(C)(c1ccc(O)cc1)c1ccc(O)c(Br)c1	Monobromobisphenol A	5-Monobromobisphenol A				cas	6073-11-6;	;um-bbd_compid	c0770;	;kegg	C13623;	;formula	C15H15BrO2
chebi:123899				N-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		InChI=1S/C29H38ClN3O6S/c1-19-16-33(20(2)18-34)29(36)25-15-23(31-28(35)21-7-5-4-6-8-21)11-14-26(25)39-27(19)17-32(3)40(37,38)24-12-9-22(30)10-13-24/h9-15,19-21,27,34H,4-8,16-18H2,1-3H3,(H,31,35)/t19-,20+,27-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO	C29H38ClN3O6S	592.149	NJHUJZWBYRHXDV-IOKPGSKQSA-N		chebi:35358		lincs	LSM-35341;	;formula	C29H38ClN3O6S
chebi:96086				1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea		MTUQQJRKJJVDPI-WWMYMODYSA-N	526.553	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3C(F)(F)F)[C@@H](C)CO	InChI=1S/C24H33F3N6O4/c1-16-12-32(17(2)14-34)22(35)9-6-10-33-18(11-28-30-33)15-37-21(16)13-31(3)23(36)29-20-8-5-4-7-19(20)24(25,26)27/h4-5,7-8,11,16-17,21,34H,6,9-10,12-15H2,1-3H3,(H,29,36)/t16-,17+,21+/m1/s1	C24H33F3N6O4		chebi:24995		lincs	LSM-7465;	;formula	C24H33F3N6O4
chebi:67652				Isoadenolin A		RJFSBZATPUTEOM-RQCRFNMZSA-N	InChI=1S/C22H30O7/c1-9-11-8-12(24)13-20-7-5-6-19(3,4)14(20)17(27-10(2)23)22(26)21(13,15(9)25)16(11)28-18(20)29-22/h11-18,24-26H,1,5-8H2,2-4H3/t11-,12+,13+,14-,15-,16-,17+,18?,20-,21+,22+/m1/s1	C22H30O7	[H][C@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](OC(C)=O)[C@]4(O)OC5O[C@@]1([H])[C@@]34[C@H](O)C2=C	6beta-acetoxy-7beta,11beta,15beta-trihydroxy-7alpha,20:14alpha,20-diepoxy-ent-kaur-16-ene	406.46940				pmid	21534539;	;formula	C22H30O7
chebi:76296				1D-myo-inositol 3,5-bisphosphate(4-)		PUVHMWJJTITUGO-ZSIQDKGESA-J	(1R,2S,3S,4S,5S,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl bis(phosphate)	336.08390	1D-myo-inositol 3,5-bisphosphate	O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O	C6H10O12P2	InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4-,5+,6-/m0/s1				pmid	11676921;	;formula	C6H10O12P2;	;reaxys	4301321
chebi:75471				1-linoleoyl-2-oleoyl-sn-glycerol		C39H70O5	FQNNBQJKEBDPQS-QPNAJOTBSA-N	Z-(-)-alpha-linoleoyl-beta-oleoyl-glycerin	618.97010	DG (18:2(n-6)/18:1(n-9)/0:0)	(2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	1-(9Z,12Z)-octadecadienoyl-2-(9Z)-octadecenoyl-sn-glycerol	InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37,40H,3-10,12,14-16,21-36H2,1-2H3/b13-11-,19-17-,20-18-/t37-/m0/s1		chebi:75614	chebi:17815		hmdb	HMDB07247;	;reaxys	6590570;	;formula	C39H70O5
chebi:122296				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridinecarboxamide		C19H25N3O4	InChI=1S/C19H25N3O4/c23-13-17-15(21-19(25)16-6-2-3-9-20-16)8-7-14(26-17)12-18(24)22-10-4-1-5-11-22/h2-3,6-9,14-15,17,23H,1,4-5,10-13H2,(H,21,25)/t14-,15-,17+/m1/s1	C1CCN(CC1)C(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CC=CC=N3	359.420	CJRAIIYLTSRGNA-INMHGKMJSA-N		chebi:25529		lincs	LSM-33739;	;formula	C19H25N3O4
chebi:18086		chebi:14445	chebi:5902	chebi:24798	chebi:11477		indol-3-ylacetaldehyde		indole-3-acetaldehyde	1H-indol-3-ylacetaldehyde	1H-Indole-3-acetaldehyde	C10H9NO	WHOOUMGHGSPMGR-UHFFFAOYSA-N	Indole-3-acetaldehyde	2-(Indol-3-yl)acetaldehyde	Indoleacetaldehyde	159.18460	InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2	O=CCc1c[nH]c2ccccc12		chebi:24823		beilstein	121586;	;kegg	C00637;	;hmdb	HMDB01190;	;formula	C10H9NO;	;cas	2591-98-2;	;reaxys	121586;	;metacyc	INDOLE_ACETALDEHYDE;	;knapsack	C00000109;	;pmid	6862384	22274708	20217460	4031860	4015706
chebi:16490		chebi:22033	chebi:12758		S-adenosyl-4-methylthio-2-oxobutanoate		InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/t8-,10-,11-,14-,27?/m1/s1	C[S+](CCC(=O)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	C15H19N5O6S	4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)sulfonio]-2-oxobutanoate	397.40746	4-[(5'-adenosyl)(methyl)sulfonio]-2-oxobutanoate	[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-carboxylato-3-oxopropyl](methyl)sulfonium	UOKVQQMBGVMXPU-CJPDYEHRSA-N	4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfonio]-2-oxobutanoate	4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfaniumyl]-2-oxobutanoate		chebi:29067		beilstein	9665212;	;metacyc	S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE;	;formula	C15H19N5O6S;	;reaxys	9665212
chebi:120398				N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)thio]acetamide		362.433	C14H14N6O2S2	InChI=1S/C14H14N6O2S2/c1-20-8-15-19-14(20)23-7-11(21)16-13-18-17-12(24-13)9-5-3-4-6-10(9)22-2/h3-6,8H,7H2,1-2H3,(H,16,18,21)	CN1C=NN=C1SCC(=O)NC2=NN=C(S2)C3=CC=CC=C3OC	NBTQRWHHIAHWGI-UHFFFAOYSA-N		chebi:51683		lincs	LSM-31841;	;formula	C14H14N6O2S2
chebi:100438				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-[oxo(2-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		InChI=1S/C19H27N3O5/c1-2-20-18(24)9-14-6-7-16-17(27-14)12-26-11-13(23)10-22(16)19(25)15-5-3-4-8-21-15/h3-5,8,13-14,16-17,23H,2,6-7,9-12H2,1H3,(H,20,24)/t13-,14-,16-,17+/m0/s1	CCNC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2C(=O)C3=CC=CC=N3)O	377.436	XTMFCURZJJHNFP-NXNVCVFFSA-N	C19H27N3O5		chebi:26420	chebi:33859		lincs	LSM-11813;	;formula	C19H27N3O5
chebi:45599		chebi:45595	chebi:32953		dodecyl hydrogen sulfate		dodecyl hydrogen sulfate	MOTZDAYCYVMXPC-UHFFFAOYSA-N	CCCCCCCCCCCCOS(O)(=O)=O	DODECYL SULFATE	InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)	sulfuric acid, monododecyl ester	monododecyl hydrogen sulfate	266.39844	C12H26O4S	lauryl sulfuric acid		chebi:29281		beilstein	1710530;	;cas	151-41-7;	;pdbechem	SDS;	;gmelin	220505;	;formula	266.39844	C12H26O4S
chebi:121407				4-[(1,3-diphenyl-4-pyrazolyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione		C1=CC=C(C=C1)C2=NN(C=C2C=NN3C(=NNC3=S)C4=CC=CS4)C5=CC=CC=C5	C22H16N6S2	InChI=1S/C22H16N6S2/c29-22-25-24-21(19-12-7-13-30-19)28(22)23-14-17-15-27(18-10-5-2-6-11-18)26-20(17)16-8-3-1-4-9-16/h1-15H,(H,25,29)	428.536	XUABPJVSOFIUNS-UHFFFAOYSA-N				lincs	LSM-32850;	;formula	C22H16N6S2
chebi:88226				(2E,6E)-farnesyl monophosphate(2-)		2-trans,6-trans-farnesyl monophosphate(2-)	InChI=1S/C15H27O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18)/p-2/b14-9+,15-11+	300.331	(2E,6E)-farnesyl phosphate	C(\\C)(/CCC=C(C)C)=C\\CC\\C(=C\\COP([O-])(=O)[O-])\\C	(2E,6E)-farnesol monophosphate(2-)	(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl phosphate	C15H25O4P	ALEWCKXBHSDCCT-YFVJMOTDSA-L				pmid	2407294	10557276	17425716;	;reaxys	5803558;	;formula	C15H25O4P;	;metacyc	CPD-12587
chebi:5693				hexachlorophene		Surgi-Cen	Gamophen	Soy-Dome	C13H6Cl6O2	Steraskin	2,2'-dihydroxy-3,5,6,3',5',6'-hexachlorodiphenylmethane	Hexafen	Septofen	InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2	Septi-Soft	Acigena	Tersaseptic	Steral	Esaclorofene	Hexabalm	Armohex	hexachlorophene	406.90400	Distodin	Surgi-cin	Nabac	Turgex	Gamophene	2,2'-methanediylbis(3,4,6-trichlorophenol)	Surofene	2,2',3,3',5,5'-hexachloro-6,6'-dihydroxydiphenylmethane	Solu-Heks	Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl	Phisodan	hexaclorofeno	2,2'-methylenebis(3,4,6-trichlorophenol)	Hexascrub	Hexide	bis(2-hydroxy-3,5,6-trichlorophenyl)methane	Septisol	bis(3,5,6-trichloro-2-hydroxyphenyl)methane	hexachlorophenum	Staphene O	Germa-medica	Ster-Zac	Phiso-Scrub	2,2'-dihydroxy-3,3',5,5',6,6'-hexachlorodiphenylmethane	ACGUYXCXAPNIKK-UHFFFAOYSA-N	Exofene	Almederm	Hexa-Germ		chebi:27096		wikipedia	Hexachlorophene;	;lincs	LSM-6032;	;kegg	C08039	D00859;	;hmdb	HMDB14894;	;formula	C13H6Cl6O2;	;drugbank	DB00756;	;cas	70-30-4;	;patent	US2435593	US2812365	US2250480;	;reaxys	2064407;	;pmid	22313968	952574	1133685	894425	397166	23251633;	;pdbechem	H3P
chebi:103929				5-(1-adamantyl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide		356.503	InChI=1S/C22H32N2O2/c1-24(2)7-6-23-21(25)19-11-18(4-5-20(19)26-3)22-12-15-8-16(13-22)10-17(9-15)14-22/h4-5,11,15-17H,6-10,12-14H2,1-3H3,(H,23,25)	C22H32N2O2	CN(C)CCNC(=O)C1=C(C=CC(=C1)C23CC4CC(C2)CC(C4)C3)OC	ZNVLSXUUHIHQKB-UHFFFAOYSA-N		chebi:22702		lincs	LSM-15282;	;formula	C22H32N2O2
chebi:58373				3-hexaprenyl-4,5-dihydroxybenzoate		3-hexaprenyl-4,5-dihydroxybenzoate(1-)	InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+	VEPICJBQCOUQPI-IRVXXIIISA-M	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C([O-])=O	3,4-dihydroxy-5-all-trans-hexaprenylbenzoate	3-hexaprenyl-4,5-dihydroxybenzoate anion	561.81430	3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4,5-dihydroxybenzoate	C37H53O4		chebi:36084		formula	C37H53O4
chebi:93784				LSM-4295		C56H87NO16	1030.289	InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC	CBPNZQVSJQDFBE-UHFFFAOYSA-N		chebi:24995	chebi:25106		lincs	LSM-4295;	;formula	C56H87NO16
chebi:104468				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@@H]1C)C)OC)C	445.596	JELNQRUVVFGWSZ-BSRJHKFKSA-N	C25H39N3O4	InChI=1S/C25H39N3O4/c1-6-12-28-14-17(2)23(31-5)15-27(4)25(30)21-13-20(26-24(29)19-8-7-9-19)10-11-22(21)32-16-18(28)3/h10-11,13,17-19,23H,6-9,12,14-16H2,1-5H3,(H,26,29)/t17-,18-,23-/m0/s1		chebi:24995		lincs	LSM-15832;	;formula	C25H39N3O4
chebi:72521				sphingomyelin 36:4		sphingomyelin(36:4)	724.5518892	SM(36:4)	C41H77N2O6P	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	SM 36:4		chebi:64583		formula	C41H77N2O6P
chebi:17716		chebi:22460	chebi:25005	chebi:14497	chebi:22760	chebi:10296	chebi:10380	chebi:613009	chebi:27755		lactose		beta-D-Galp-(1->4)-D-Glcp	Laktose	(+)-lactose	4-O-beta-D-galactopyranosyl-D-glucose	beta-D-galactopyranosyl-(1->4)-D-glucopyranose	C12H22O11	GUBGYTABKSRVRQ-QKKXKWKRSA-N	1-beta-D-Galactopyranosyl-4-D-glucopyranose	Milchzucker	milk sugar	D-lactose	342.29648	4-(beta-D-galactosido)-D-glucose	Laktobiose	beta-Gal1,4-Glc	Milk sugar	beta-D-Gal-(1->4)-D-Glc	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	(Gal)1 (Glc)1	Galbeta1-4-Glc	Lac	lactose	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1	lactobiose				cas	63-42-3;	;kegg	C00243	G10504	D00046;	;gmelin	882872;	;formula	C12H22O11;	;beilstein	1292745;	;pmid	21403918	20961532	1292745	20094999	19846069	19913595	2432147	2456994	20873837	6194884	18300214	20503067	17329833	20699559	7574700	19053747;	;knapsack	C00001136;	;reaxys	1292745
chebi:89122				PI(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))		PI(20:4/20:1)	Phosphatidylinositol(20:4w6/20:1w9)	Phosphatidylinositol(20:4n6/20:1n9)	[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	913.167	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])(O)=O	1-Arachidonoyl-2-eicosenoyl-sn-glycero-3-phosphoinositol	RTWKIHCPJYUXKC-UNQUXOPESA-N	Phosphatidylinositol(20:4/20:1)	PI(40:5)	PIno(20:4w6/20:1w9)	PIno(20:4n6/20:1n9)	InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,29,31,41,44-49,52-56H,3-10,12,14-16,21-22,24,26-28,30,32-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,20-18-,25-23-,31-29-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	Phosphatidylinositol(40:5)	PI(20:4n6/20:1n9)	C49H85O13P	1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-2-(11-eicosenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(20:4/20:1)	PIno(40:5)	PI(20:4w6/20:1w9)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09898;	;metacyc	Phosphatidylinositols;	;formula	C49H85O13P;	;pmid	20671299
chebi:8176				Phyllalbine		Phyllalbine	C16H21NO4	OZKTVDIYALBSMA-UHFFFAOYSA-N	COc1cc(ccc1O)C(=O)O[C@H]1CC2CCC(C1)N2C	InChI=1S/C16H21NO4/c1-17-11-4-5-12(17)9-13(8-11)21-16(19)10-3-6-14(18)15(7-10)20-2/h3,6-7,11-13,18H,4-5,8-9H2,1-2H3	291.343		chebi:25238		cas	4540-25-4;	;kegg	C10863;	;knapsack	C00002298;	;formula	C16H21NO4
chebi:130900				[(3aR,4R,9bR)-8-(1-cyclohexenyl)-1-(3-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		TXVHSCAQDLOUOF-IEZKXTBUSA-N	C25H30N2O4S	454.584	InChI=1S/C25H30N2O4S/c1-31-19-8-5-9-20(15-19)32(29,30)27-13-12-21-24(16-28)26-23-11-10-18(14-22(23)25(21)27)17-6-3-2-4-7-17/h5-6,8-11,14-15,21,24-26,28H,2-4,7,12-13,16H2,1H3/t21-,24+,25-/m1/s1	COC1=CC(=CC=C1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CCCCC5)N[C@H]3CO				lincs	LSM-42449;	;formula	C25H30N2O4S
chebi:94652				2-methylpropanethioic acid S-[7-oxo-7-[(4-phenyl-2-thiazolyl)amino]heptyl] ester		C20H26N2O2S2	InChI=1S/C20H26N2O2S2/c1-15(2)19(24)25-13-9-4-3-8-12-18(23)22-20-21-17(14-26-20)16-10-6-5-7-11-16/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3,(H,21,22,23)	MDYDGUOQFUQOGE-UHFFFAOYSA-N	390.566	CC(C)C(=O)SCCCCCCC(=O)NC1=NC(=CS1)C2=CC=CC=C2				lincs	LSM-5635;	;formula	C20H26N2O2S2
chebi:3512				ceftizoxime sodium		Ceftizoxime sodium	[Na+].[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O	Ceftizoxim-natrium	InChI=1S/C13H13N5O5S2.Na/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18;/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22);/q;+1/p-1/b17-7-;/t8-,11-;/m1./s1	C13H12N5NaO5S2	C13H12N5O5S2.Na	CZX	ADLFUPFRVXCDMO-LIGXYSTNSA-M	405.38500	sodium 7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2,3-didehydropenam-2-carboxylate				cas	68401-82-1;	;beilstein	8464032;	;kegg	D00923	C08118;	;formula	C13H12N5NaO5S2	C13H12N5O5S2.Na
chebi:106689				N-[(5S,6S,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	497.584	RXTVBUOGJRMDEF-AXHZCLLHSA-N	InChI=1S/C27H35N3O6/c1-18-14-30(25(31)17-34-4)19(2)16-36-23-13-21(28-26(32)20-9-7-6-8-10-20)11-12-22(23)27(33)29(3)15-24(18)35-5/h6-13,18-19,24H,14-17H2,1-5H3,(H,28,32)/t18-,19-,24+/m0/s1	C27H35N3O6		chebi:24995		lincs	LSM-18047;	;formula	C27H35N3O6
chebi:8413				primin		WLWIMKWZMGJRBS-UHFFFAOYSA-N	208.254	InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3	C=1(C(C(=CC(C1)=O)OC)=O)CCCCC	2-methoxy-6-n-pentyl-1,4-benzoquinone	Primin	2-methoxy-6-n-pentyl-p-benzoquinone	2-methoxy-6-pentyl-2,5-cyclohexadiene-1,4-dione	2-methoxy-6-pentyl-1,4-benzoquinone	C12H16O3		chebi:132124		beilstein	1961495;	;kegg	C10390;	;formula	C12H16O3;	;cas	15121-94-5;	;pmid	11170656	15462465	17827773;	;knapsack	C00002854;	;reaxys	1961495
chebi:115007				4-ethoxy-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide		MLAUSULBYMVQSR-UHFFFAOYSA-N	C28H28N2O5	CCOC1=CC=C(C=C1)C(=O)N(CC2=CC=C(C=C2)OC)CC3=CC4=C(C=CC(=C4)OC)NC3=O	InChI=1S/C28H28N2O5/c1-4-35-24-11-7-20(8-12-24)28(32)30(17-19-5-9-23(33-2)10-6-19)18-22-15-21-16-25(34-3)13-14-26(21)29-27(22)31/h5-16H,4,17-18H2,1-3H3,(H,29,31)	472.533				lincs	LSM-26469;	;formula	C28H28N2O5
chebi:75261		chebi:46258		arotinoid acid		Ro 13-7410	4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid	C\\C(=C/c1ccc(cc1)C(O)=O)c1ccc2c(c1)C(C)(C)CCC2(C)C	TTNPB	CCRIS 3297	Arotinoic acid	AGN-191183	348.47790	FOIVPCKZDPCJJY-JQIJEIRASA-N	InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+	C24H28O2		chebi:22723		pdbechem	TTB;	;kegg	C15634;	;formula	C24H28O2;	;patent	CN1830950;	;cas	71441-28-6;	;drugbank	DB02877;	;pmid	3378655	19632163	1376755	2175182	15109273	21559717;	;reaxys	2008247
chebi:17010		chebi:22053	chebi:8961	chebi:12747		S-inosyl-L-homocysteine		N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C(O)=O	InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1	385.39600	S-(5'-deoxyinosin-5'-yl)-L-homocysteine	S-Inosyl-L-homocysteine	C14H19N5O6S	VNPWVMVYUSNFAW-WFMPWKQPSA-N		chebi:24610		beilstein	1185800;	;pdbechem	SIB;	;kegg	C03431;	;formula	C14H19N5O6S
chebi:120663				2-(1-ethoxycarbonyl-4-piperidinyl)-1,3-dioxo-5-isoindolecarboxylic acid		CCOC(=O)N1CCC(CC1)N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)O	NMUCBRLMURKMQH-UHFFFAOYSA-N	346.335	InChI=1S/C17H18N2O6/c1-2-25-17(24)18-7-5-11(6-8-18)19-14(20)12-4-3-10(16(22)23)9-13(12)15(19)21/h3-4,9,11H,2,5-8H2,1H3,(H,22,23)	C17H18N2O6		chebi:82851		lincs	LSM-32105;	;formula	C17H18N2O6
chebi:91443				4-cyano-N-[4-(4-methyl-1-piperazinyl)-2-(4-methyl-1-piperidinyl)phenyl]-1H-pyrrole-2-carboxamide		C23H30N6O	InChI=1S/C23H30N6O/c1-17-5-7-29(8-6-17)22-14-19(28-11-9-27(2)10-12-28)3-4-20(22)26-23(30)21-13-18(15-24)16-25-21/h3-4,13-14,16-17,25H,5-12H2,1-2H3,(H,26,30)	CC1CCN(CC1)C2=C(C=CC(=C2)N3CCN(CC3)C)NC(=O)C4=CC(=CN4)C#N	DXPSQKSTVIVZLV-UHFFFAOYSA-N	406.525				lincs	LSM-1196;	;formula	C23H30N6O
chebi:39400				tralomethrin		C22H19Br4NO3	(S)-alpha-Cyano-3-phenoxybenzyl (1R)-cis-2,2-dimethyl-3-((RS)-1,2,2,2-tetrabromoethyl)-cyclopropanecarboxylate	665.00720	CC1(C)[C@@H](C(Br)C(Br)(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1	(S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylate	EPA Pesticide Chemical Code 121501	InChI=1S/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3/t16-,17-,18+,19?/m1/s1	tralomethrine	YWSCPYYRJXKUDB-KAKFPZCNSA-N	[(1R,3S)-3-((1'RS)-1',2',2',2'-tetrabromoethyl)]-2,2-dimethylcyclopropanecarboxylic acid (S)-alpha-cyano-3-phenoxybenzyl ester		chebi:18379	chebi:35618	chebi:33308		cas	66841-25-6;	;patent	BE873201	US4279835;	;kegg	C18413;	;reaxys	8444068;	;formula	C22H19Br4NO3
chebi:59117				pacatal		InChI=1S/C19H22N2S/c1-20-12-10-15(11-13-20)14-21-16-6-2-4-8-18(16)22-19-9-5-3-7-17(19)21/h2-9,15H,10-14H2,1H3	CN1CCC(CC1)CN1c2ccccc2Sc2ccccc12	10-((1-Methyl-4-piperidyl)methyl)phenothiazine	10-[(1-methylpiperidin-4-yl)methyl]-10H-phenothiazine	DLAKWHKNGHJWKA-UHFFFAOYSA-N	310.45600	C19H22N2S				cas	3772-71-2;	;beilstein	1139633;	;pmid	13458487	1650428	13829726	13377680	13583486	13402974	13548517;	;formula	C19H22N2S;	;reaxys	1139633
chebi:4042				cypermethrin		InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3	cyano(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate	KAATUXNTWXVJKI-UHFFFAOYSA-N	Cypermethrin	CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1	C22H19Cl2NO3	alpha-Cyano(3-phenoxyphenyl)methyl (+-)cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate	416.29660		chebi:35618	chebi:50351	chebi:18379		cas	52315-07-8;	;kegg	D07763	C10984;	;pmid	17420035	18922205	20508922;	;formula	C22H19Cl2NO3
chebi:129927				N-[[(3S,9R,10S)-16-(benzenesulfonamido)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		InChI=1S/C32H44F3N3O7S/c1-22-19-38(23(2)21-39)31(41)27-18-25(36-46(42,43)26-11-6-5-7-12-26)13-14-28(27)45-24(3)10-8-9-17-44-29(22)20-37(4)30(40)15-16-32(33,34)35/h5-7,11-14,18,22-24,29,36,39H,8-10,15-17,19-21H2,1-4H3/t22-,23-,24-,29-/m0/s1	671.770	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	C32H44F3N3O7S	QYHFPUZBYVVXLB-UITIVDIESA-N		chebi:24995		lincs	LSM-41478;	;formula	C32H44F3N3O7S
chebi:17732		chebi:13070	chebi:13071	chebi:6172		Ala-tRNA(Ala)		L-Alanyl-tRNA(Ala)	Ala-tRNA(Ala)	L-Alanyl-tRNA	C13H22NO11PR2(C5H8O6PR)n		chebi:2651		kegg	C00886;	;formula	C13H22NO11PR2(C5H8O6PR)n
chebi:72005				alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		Neu5Aca2-6Galb1-4GlcNAcb1-2Mana1-3(Neu5Aca2-6Galb1-4GlcNAcb1-2Mana1-6)Manb1-4GlcNAcb1-4GlcNAcb	InChI=1S/C84H138N6O62/c1-20(99)85-39-26(105)7-83(81(128)129,151-67(39)45(109)28(107)9-91)133-18-37-49(113)56(120)60(124)76(142-37)145-64-33(14-96)139-74(43(54(64)118)89-24(5)103)149-70-58(122)47(111)30(11-93)136-79(70)132-17-36-51(115)69(62(126)78(141-36)147-66-35(16-98)138-73(42(53(66)117)88-23(4)102)144-63-32(13-95)135-72(127)41(52(63)116)87-22(3)101)148-80-71(59(123)48(112)31(12-94)137-80)150-75-44(90-25(6)104)55(119)65(34(15-97)140-75)146-77-61(125)57(121)50(114)38(143-77)19-134-84(82(130)131)8-27(106)40(86-21(2)100)68(152-84)46(110)29(108)10-92/h26-80,91-98,105-127H,7-19H2,1-6H3,(H,85,99)(H,86,100)(H,87,101)(H,88,102)(H,89,103)(H,90,104)(H,128,129)(H,130,131)/t26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51+,52+,53+,54+,55+,56-,57-,58-,59-,60+,61+,62-,63+,64+,65+,66+,67+,68+,69-,70-,71-,72+,73-,74-,75-,76-,77-,78-,79-,80+,83+,84+/m0/s1	alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	Neu5Aca2-6Galb1-4GlcNAcb1-2Mana1-6(Neu5Aca2-6Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	ZHYGTQWNPCLWIP-RLYLNQAISA-N	Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAc	C84H138N6O62	2223.99750				pmid	19443021	25568069;	;formula	C84H138N6O62
chebi:16206		chebi:10644	chebi:12845	chebi:12846	chebi:26694		sn-3-O-(geranylgeranyl)glycerol 1-phosphate		444.54180	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@H](O)COP(O)(O)=O	BJLPWUCPFAJINB-UAQSTNRTSA-N	sn-3-O-(Geranylgeranyl)glycerol 1-phosphate	InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/b20-11+,21-13+,22-15+/t23-/m0/s1	(2S)-2-hydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl dihydrogen phosphate	C23H41O6P		chebi:48869		beilstein	6156507;	;kegg	C04590;	;formula	C23H41O6P
chebi:95811				N-[[(2S,3R)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		InChI=1S/C26H32N4O5/c1-17-14-30(18(2)16-31)26(34)22-11-21(6-5-19(3)32)13-28-25(22)35-23(17)15-29(4)24(33)12-20-7-9-27-10-8-20/h7-11,13,17-19,23,31-32H,12,14-16H2,1-4H3/t17-,18-,19+,23-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@@H]1CN(C)C(=O)CC3=CC=NC=C3)[C@H](C)CO	XXZIILLLBOPLBY-CROMWVBPSA-N	480.557	C26H32N4O5		chebi:35618		lincs	LSM-7190;	;formula	C26H32N4O5
chebi:125679				N-hydroxy-2-propylpentanamide		C8H17NO2	ROJGIRXXBBBMPL-UHFFFAOYSA-N	CCCC(CCC)C(=O)NO	159.226	InChI=1S/C8H17NO2/c1-3-5-7(6-4-2)8(10)9-11/h7,11H,3-6H2,1-2H3,(H,9,10)		chebi:24650		lincs	LSM-37248;	;formula	C8H17NO2
chebi:6004				Isodonal		Isodonal	C22H28O7	404.454	QKDLQFSLLCQTOH-MVVUPFSZSA-N	CC(=O)OC[C@@]12[C@H](CCC(C)(C)[C@H]1C=O)OC(=O)[C@@]13C[C@@H](C[C@H](O)[C@@H]21)C(=C)C3=O	InChI=1S/C22H28O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)29-16-5-6-20(3,4)15(9-23)22(16,17)10-28-12(2)24/h9,13-17,25H,1,5-8,10H2,2-4H3/t13-,14+,15-,16+,17-,21+,22+/m1/s1		chebi:18946		cas	16964-56-0;	;kegg	C09117;	;knapsack	C00003443;	;formula	C22H28O7
chebi:78419				1-(Z)-alk-1-enyl-2-acetyl-sn-glycero-3-phosphoethanolamine zwitterion		1-O-(1Z-alkenyl)-2-acetyl-sn-glycero-3-phosphoethanolamine	CC(=O)O[C@H](CO\\C=C/[*])COP([O-])(=O)OCC[NH3+]	C9H17NO7PR		chebi:78218		formula	C9H17NO7PR
chebi:66541				laccaridione B		1-ethoxy-10-hydroxy-7-methoxy-3-[(2E)-4-methylhex-2-en-2-yl]-1H-benzo[g]isochromene-8,9-dione	InChI=1S/C23H26O6/c1-6-12(3)8-13(4)16-10-15-9-14-11-17(27-5)20(24)22(26)18(14)21(25)19(15)23(29-16)28-7-2/h8-12,23,25H,6-7H2,1-5H3/b13-8+	C23H26O6	398.44890	UMMLLCGZZRNVRG-MDWZMJQESA-N	CCOC1OC(=Cc2cc3C=C(OC)C(=O)C(=O)c3c(O)c12)\\C(C)=C\\C(C)CC		chebi:25622	chebi:47985		patent	DE10349511	DE10037982;	;pmid	18422912	11213295;	;formula	C23H26O6;	;reaxys	8726721
chebi:105417				1-(2-furanyl)-3-(2-phenoxyanilino)-2-propen-1-one		305.328	XQSBWXOTJCKMTA-UHFFFAOYSA-N	C1=CC=C(C=C1)OC2=CC=CC=C2NC=CC(=O)C3=CC=CO3	InChI=1S/C19H15NO3/c21-17(19-11-6-14-22-19)12-13-20-16-9-4-5-10-18(16)23-15-7-2-1-3-8-15/h1-14,20H	C19H15NO3		chebi:35618		lincs	LSM-16780;	;formula	C19H15NO3
chebi:58950				very long-chain fatty acid anion		CO2R	[O-]C([*])=O	a very long-chain fatty acid anion	very long-chain fatty acid anions		chebi:28868		formula	CO2R
chebi:114012				2-[[[(4S,5R)-8-(2-cyclopentylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		SXNCWASTISCGFX-TYPXCFOJSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@H]1CN(C)CC4=CC=CC=C4C(=O)O)[C@H](C)CO	554.700	InChI=1S/C30H38N2O6S/c1-21-17-32(22(2)20-33)39(36,37)29-15-14-24(13-12-23-8-4-5-9-23)16-27(29)38-28(21)19-31(3)18-25-10-6-7-11-26(25)30(34)35/h6-7,10-11,14-16,21-23,28,33H,4-5,8-9,17-20H2,1-3H3,(H,34,35)/t21-,22+,28-/m0/s1	C30H38N2O6S		chebi:22723		lincs	LSM-25444;	;formula	C30H38N2O6S
chebi:31085				2-methylserotonin		WYWNEDARFVJQSG-UHFFFAOYSA-N	InChI=1S/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3	2-Me 5-HT	2-methylserotonin	2-methyl-5-HT	Cc1[nH]c2ccc(O)cc2c1CCN	C11H14N2O	190.24170	3-(2-aminoethyl)-2-methyl-1H-indol-5-ol	2-Methyl-5-hydroxytryptamine				beilstein	7670;	;cas	78263-90-8;	;kegg	C13665;	;formula	C11H14N2O
chebi:106434				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4	FNWJNXZWDLFJNZ-CUVVAGTFSA-N	479.612	InChI=1S/C28H37N3O4/c1-19-15-31(16-21-8-6-5-7-9-21)20(2)18-35-25-13-12-23(29-27(32)22-10-11-22)14-24(25)28(33)30(3)17-26(19)34-4/h5-9,12-14,19-20,22,26H,10-11,15-18H2,1-4H3,(H,29,32)/t19-,20-,26+/m0/s1	C28H37N3O4		chebi:24995		lincs	LSM-17793;	;formula	C28H37N3O4
chebi:38483				ethiofencarb		Croneton	alpha-(Ethylthio)-o-tolyl methylcarbamate	2-[(ethylsulfanyl)methyl]phenyl methylcarbamate	2-((Ethylthio)methyl)phenol methylcarbamate	2-((Ethylthio)methyl)phenyl methylcarbamate	HEZNVIYQEUHLNI-UHFFFAOYSA-N	CCSCc1ccccc1OC(=O)NC	C11H15NO2S	alpha-Ethylthio-o-tolyl methylcarbamate	InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)	225.30834		chebi:23003		beilstein	2973224;	;cas	29973-13-5;	;kegg	C18649;	;formula	C11H15NO2S
chebi:123650				(3S,9S,10R)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C	C25H43N3O4	PQNWFIFCFFWMJI-KCOOYEKVSA-N	InChI=1S/C25H43N3O4/c1-18-15-28(19(2)17-29)25(30)22-14-21(27(6)7)11-12-23(22)32-20(3)10-8-9-13-31-24(18)16-26(4)5/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19+,20+,24-/m1/s1	449.628		chebi:24995		lincs	LSM-35092;	;formula	C25H43N3O4
chebi:58756				2-trans,6-trans,10-trans-geranylgeranyl diphosphate(3-)		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O	(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl diphosphate	InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15+	OINNEUNVOZHBOX-QIRCYJPOSA-K	all-trans-geranylgeranyl diphosphate	C20H33O7P2	447.41930				beilstein	3574726;	;formula	C20H33O7P2
chebi:34983				Stylisterol A		430.664	C28H46O3	CC(C)C(C)\\C=C\\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)CC3=C[C@H](O)[C@@]21O	BGFRISIFIPOKIE-NSBKTGGPSA-N	InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-27(22,6)14-12-24-26(5)13-11-21(29)15-20(26)16-25(30)28(23,24)31/h7-8,16-19,21-25,29-31H,9-15H2,1-6H3/b8-7+/t18?,19-,21+,22-,23-,24-,25+,26+,27-,28-/m1/s1	Stylisterol A				kegg	C14157;	;formula	C28H46O3
chebi:129651				(8S,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		464.576	CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4F	C27H33FN4O2	InChI=1S/C27H33FN4O2/c1-30(2)15-7-8-20-11-13-21(14-12-20)26-24-18-31(16-5-6-17-32(24)25(26)19-33)27(34)29-23-10-4-3-9-22(23)28/h3-4,9-14,24-26,33H,5-6,15-19H2,1-2H3,(H,29,34)/t24-,25+,26+/m1/s1	UHSGINZYOHEQBA-ZNZIZOMTSA-N				lincs	LSM-41202;	;formula	C27H33FN4O2
chebi:110154				1-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		C24H37N3O5S	InChI=1S/C24H37N3O5S/c1-5-12-25-24(29)26(4)15-22-17(2)14-27(18(3)16-28)33(30,31)23-11-10-20(13-21(23)32-22)19-8-6-7-9-19/h8,10-11,13,17-18,22,28H,5-7,9,12,14-16H2,1-4H3,(H,25,29)/t17-,18-,22+/m0/s1	UDSHYHUEGCAODY-NPPFBWRTSA-N	479.635	CCCNC(=O)N(C)C[C@@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CCCC3)[C@@H](C)CO)C		chebi:35618		lincs	LSM-21581;	;formula	C24H37N3O5S
chebi:39072				CZC8004		NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1	InChI=1S/C17H16FN5/c18-15-11-20-17(22-14-8-6-12(10-19)7-9-14)23-16(15)21-13-4-2-1-3-5-13/h1-9,11H,10,19H2,(H2,20,21,22,23)	N(2)-[4-(aminomethyl)phenyl]-5-fluoro-N(4)-phenylpyrimidine-2,4-diamine	309.34080	C17H16FN5	UKOHFWNBTUJMMN-UHFFFAOYSA-N				formula	C17H16FN5
chebi:95457				(2S,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile		C22H25N3OS	DBVJKEGLTFFIFT-NJYVYQBISA-N	CCC1=CN=C(S1)N2[C@@H]([C@H]([C@H]2C#N)C3=CC=C(C=C3)C4=CCCCC4)CO	379.520	InChI=1S/C22H25N3OS/c1-2-18-13-24-22(27-18)25-19(12-23)21(20(25)14-26)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h6,8-11,13,19-21,26H,2-5,7,14H2,1H3/t19-,20-,21+/m1/s1				lincs	LSM-6836;	;formula	C22H25N3OS
chebi:119977				2-[4-(2-methylpropyl)phenyl]propanoic acid [2-(1H-indol-3-yl)-2-oxoethyl] ester		C23H25NO3	VMFHPBILVMKRFS-UHFFFAOYSA-N	CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC(=O)C2=CNC3=CC=CC=C32	InChI=1S/C23H25NO3/c1-15(2)12-17-8-10-18(11-9-17)16(3)23(26)27-14-22(25)20-13-24-21-7-5-4-6-19(20)21/h4-11,13,15-16,24H,12,14H2,1-3H3	363.450				lincs	LSM-31420;	;formula	C23H25NO3
chebi:106436				1-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C	C22H36N4O4	InChI=1S/C22H36N4O4/c1-14(2)23-22(28)24-17-8-9-19-18(10-17)21(27)26(6)12-20(29-7)15(3)11-25(5)16(4)13-30-19/h8-10,14-16,20H,11-13H2,1-7H3,(H2,23,24,28)/t15-,16+,20-/m0/s1	PIHZSTWBUFPGGZ-YRNRMSPPSA-N	420.546		chebi:24995		lincs	LSM-17795;	;formula	C22H36N4O4
chebi:105312				1-(4-fluorophenyl)-N-phenylmethanimine oxide		215.223	C13H10FNO	GJTOMWKYUWVHDO-UHFFFAOYSA-N	InChI=1S/C13H10FNO/c14-12-8-6-11(7-9-12)10-15(16)13-4-2-1-3-5-13/h1-10H	C1=CC=C(C=C1)[N+](=CC2=CC=C(C=C2)F)[O-]				lincs	LSM-16675;	;formula	C13H10FNO
chebi:81045				Lead oxide		HTUMBQDCCIXGCV-UHFFFAOYSA-N	OPb	[O--].[Pb++]	InChI=1S/O.Pb/q-2;+2	223.20000				cas	1317-36-8;	;kegg	C17379;	;formula	OPb
chebi:65203				Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0)(2-)		CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC	1328.49370	(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphinato)-beta-D-mannopyranosyl]oxy}cyclohexyl phosphate	InChI=1S/C60H117NO26P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(63)59(77)61-39(43(64)40(62)35-33-31-29-27-25-16-14-12-10-8-6-4-2)37-82-88(78,79)87-58-54(75)50(71)49(70)53(74)57(58)85-60-55(76)45(66)44(65)42(84-60)38-83-89(80,81)86-56-51(72)47(68)46(67)48(69)52(56)73/h39-58,60,62-76H,3-38H2,1-2H3,(H,61,77)(H,78,79)(H,80,81)/p-2/t39-,40?,41?,42+,43-,44+,45-,46-,47-,48+,49+,50+,51+,52+,53-,54+,55-,56-,57+,58+,60-/m0/s1	C60H115NO26P2	JNTPDJPEDWWEHF-KWMAHWNISA-L		chebi:64992		formula	C60H115NO26P2
chebi:65596				cassiarin A		213.23190	PEFIRMBVFBVVGZ-UHFFFAOYSA-N	2,5-dimethylpyrano[2,3,4-ij]isoquinolin-8-ol	C13H11NO2	Cc1cc2cc(O)cc3oc(C)cc(n1)c23	InChI=1S/C13H11NO2/c1-7-3-9-5-10(15)6-12-13(9)11(14-7)4-8(2)16-12/h3-6,15H,1-2H3		chebi:37407		reaxys	11166745;	;formula	C13H11NO2;	;pmid	18570405	17685627	20460764	18412353	19892554
chebi:80825				Furanodienone		Cc1coc2CC(C)=CCC\\C(C)=C\\C(=O)c12	XVOHELPNOXGRBQ-SJUGDSPGSA-N	InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7+,11-6-	230.30220	C15H18O2				cas	24268-41-5;	;kegg	C16960;	;formula	C15H18O2
chebi:68812				Duplicate eugenitin		[H]OC1C2C(OC(=C([H])C2=O)C([H])([H])[H])C([H])C(OC([H])([H])[H])C1C([H])([H])[H]	C12H18O4	226.26890	SOYYPWHTQGAMES-UHFFFAOYSA-N	InChI=1S/C12H18O4/c1-6-4-8(13)11-10(16-6)5-9(15-3)7(2)12(11)14/h4,7,9-12,14H,5H2,1-3H3				chemspider	2340764;	;ctx	c6148;	;formula	C12H18O4
chebi:16443		chebi:21095	chebi:13023		D-tagatose		D-tagatose	180.15588	D-lyxo-hex-2-ulose	D-Tag	C6H12O6		chebi:33954		hmdb	HMDB03418;	;pmid	24419630	24979201	9465271	17492284;	;formula	C6H12O6;	;reaxys	1724555
chebi:77917				mutalomycin(1-)		753.97990	WWEDNBWYGGJQOV-RIWLGXEFSA-M	InChI=1S/C41H70O12/c1-20-17-22(3)39(11,45)50-31(20)29-18-21(2)35(48-29)38(10)14-13-30(49-38)37(9)15-16-40(53-37)19-28(42)23(4)32(51-40)24(5)33-25(6)34(47-12)26(7)41(46,52-33)27(8)36(43)44/h20-35,42,45-46H,13-19H2,1-12H3,(H,43,44)/p-1/t20-,21-,22+,23+,24+,25-,26+,27+,28-,29+,30+,31-,32-,33+,34-,35+,37-,38-,39-,40+,41+/m0/s1	C41H69O12	(5S)-1-C-[(1S)-1-carboxylatoethyl]-2,4-dideoxy-5-{(1S)-1-[(2S,5R,7S,8R,9S)-9-hydroxy-2-{(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyltetrahydro-2H-pyran-2-yl]-2,3'-dimethyloctahydro-2,2'-bifuran-5-yl}-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl]ethyl}-2,4-dimethyl-3-O-methyl-beta-L-arabinopyranose	mutalomycin anion	CO[C@H]1[C@@H](C)[C@H](O[C@@](O)([C@H](C)C([O-])=O)[C@@H]1C)[C@H](C)[C@H]1O[C@@]2(CC[C@](C)(O2)[C@H]2CC[C@](C)(O2)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@](C)(O)[C@H](C)C[C@@H]2C)C[C@H](O)[C@H]1C		chebi:36059		formula	C41H69O12
chebi:128870				LSM-40422		KKWAEGUSNQIREC-ADZZIANESA-N	C25H35N3O6	C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20-,21+,22+/m0/s1	473.563		chebi:24995		lincs	LSM-40422;	;formula	C25H35N3O6
chebi:92695				N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide		C32H29F3N4O4S2	InChI=1S/C32H29F3N4O4S2/c1-3-4-13-28-36-39(26-11-7-6-10-25(26)32(33,34)35)31(41)38(28)20-22-14-16-23(17-15-22)24-9-5-8-12-27(24)45(42,43)37-30(40)29-21(2)18-19-44-29/h5-12,14-19H,3-4,13,20H2,1-2H3,(H,37,40)	654.726	MMDNKTXNUZFVKD-UHFFFAOYSA-N	CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=C(C=CS4)C)C5=CC=CC=C5C(F)(F)F				lincs	LSM-2875;	;formula	C32H29F3N4O4S2
chebi:53405				poly(isoprene) macromolecule		Rubber	poly(isoprene)s	polyisoprene	poly(1-methylbut-1-ene-1,4-diyl)	Natural rubber	Polyisoprene	poly(isoprene)	polyisoprenes	(C5H8)n				beilstein	8387995	9546571;	;cas	9006-04-6;	;formula	(C5H8)n
chebi:67780				Trigonosin B		(1R,2R,4S,5S,6R,7S,8R,10S,11S,12R,16S,17S,18R)-5,6,7-Trihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.0[1,11].0[2,6].0[8,10].0[12,16]]nonadec-17- yl benzoate	ZNOMLFYNXQOJQV-IHORLDMESA-N	InChI=1S/C34H38O10/c1-17(2)32-25(40-28(37)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,39)29(38)30(16-35)26(41-30)23(33)27(32)42-34(43-32,44-33)21-13-9-6-10-14-21/h5-14,18-19,22-27,29,35-36,38-39H,1,15-16H2,2-4H3/t18-,19+,22+,23-,24-,25-,26-,27+,29+,30-,31+,32-,33-,34?/m0/s1	[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)[C@@H](O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1	C34H38O10	606.65950				pmid	21192108;	;formula	C34H38O10
chebi:80964				3-(3'-Methylthio)propylmalic acid		SQXVIIOPMYSNCP-UHFFFAOYSA-N	C8H14O5S	222.25900	3-(3'-Methylthio)propylmalate	InChI=1S/C8H14O5S/c1-14-4-2-3-5(7(10)11)6(9)8(12)13/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)	CSCCCC(C(O)C(O)=O)C(O)=O		chebi:35692		kegg	C17215;	;formula	C8H14O5S
chebi:17755		chebi:4048	chebi:14059		cystathionine		222.26314	cystathionine	cystathione	ILRYLPWNYFXEMH-UHFFFAOYSA-N	NC(CCSCC(N)C(O)=O)C(O)=O	S-(2-amino-2-carboxyethyl)homocysteine	2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid	Cystathionine	InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)	DL-Cystathionine	C7H14N2O4S		chebi:23505		cas	535-34-2;	;kegg	C00542;	;pmid	22212096	15033753	12907234	22264337;	;formula	C7H14N2O4S;	;reaxys	2416815
chebi:92683				6-(3,5-difluoroanilino)-9-(2,2-difluoroethyl)-2-purinecarbonitrile		VMJFQUMKCMNFSX-UHFFFAOYSA-N	336.248	InChI=1S/C14H8F4N6/c15-7-1-8(16)3-9(2-7)21-13-12-14(23-11(4-19)22-13)24(6-20-12)5-10(17)18/h1-3,6,10H,5H2,(H,21,22,23)	C14H8F4N6	C1=C(C=C(C=C1F)F)NC2=NC(=NC3=C2N=CN3CC(F)F)C#N				lincs	LSM-2860;	;formula	C14H8F4N6
chebi:6483				Linustatin		C16H27NO11	Linustatin	InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1	FERSMFQBWVBKQK-CXTTVELOSA-N	CC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C#N	409.386		chebi:23436		cas	72229-40-4;	;kegg	C08333;	;knapsack	C00001447;	;formula	C16H27NO11
chebi:97993				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide		CTEVGNUGMCZMIF-AOHZBQACSA-N	471.593	C25H37N5O4	COC1=CC=C(C=C1)C2=CN(N=N2)CC[C@H]3CC[C@@H]([C@H](O3)CO)NC(=O)CCN4CCCCC4	InChI=1S/C25H37N5O4/c1-33-20-7-5-19(6-8-20)23-17-30(28-27-23)16-11-21-9-10-22(24(18-31)34-21)26-25(32)12-15-29-13-3-2-4-14-29/h5-8,17,21-22,24,31H,2-4,9-16,18H2,1H3,(H,26,32)/t21-,22+,24-/m1/s1				lincs	LSM-9372;	;formula	C25H37N5O4
chebi:119173				LSM-30622		C30H35N3O4	501.618	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO	ZZJDSLIFIRXZTN-RXYILKCJSA-N	InChI=1S/C30H35N3O4/c1-21-17-33(22(2)19-34)29(35)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-37-28(21)18-32(3)30(36)31-24-12-5-4-6-13-24/h4-16,21-22,28,34H,17-20H2,1-3H3,(H,31,36)/t21-,22-,28+/m0/s1				lincs	LSM-30622;	;formula	C30H35N3O4
chebi:103406				4-(dimethylamino)-N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		AIBBTECRVWULHH-APSVEGKFSA-N	C32H55N5O6	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	InChI=1S/C32H55N5O6/c1-22(2)33-32(41)34-26-14-15-28-27(18-26)31(40)37(24(4)21-38)19-23(3)29(42-17-10-9-12-25(5)43-28)20-36(8)30(39)13-11-16-35(6)7/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H2,33,34,41)/t23-,24+,25-,29+/m0/s1	605.810		chebi:24995		lincs	LSM-14750;	;formula	C32H55N5O6
chebi:101691				2-[(3R,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		WSFSIZCPNKDEIH-TWMKSMIVSA-N	InChI=1S/C18H33N3O4/c22-14-11-20-16-5-4-15(25-17(16)13-24-12-14)10-18(23)19-6-9-21-7-2-1-3-8-21/h14-17,20,22H,1-13H2,(H,19,23)/t14-,15+,16-,17+/m1/s1	355.473	C1CCN(CC1)CCNC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3)O	C18H33N3O4				lincs	LSM-13054;	;formula	C18H33N3O4
chebi:109003				LSM-20401		C1CC2=C(C1)N=C3C(=C2C4=CC=CO4)C(=C(S3)C(=O)NC5=CC=CC=C5)N	C21H17N3O2S	375.445	InChI=1S/C21H17N3O2S/c22-18-17-16(15-10-5-11-26-15)13-8-4-9-14(13)24-21(17)27-19(18)20(25)23-12-6-2-1-3-7-12/h1-3,5-7,10-11H,4,8-9,22H2,(H,23,25)	NPSHXDKPAMHITL-UHFFFAOYSA-N				lincs	LSM-20401;	;formula	C21H17N3O2S
chebi:96689				3-[[[(4S,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C29H38N2O6S/c1-20-16-31(21(2)19-32)38(35,36)28-13-12-24(23-9-5-4-6-10-23)15-26(28)37-27(20)18-30(3)17-22-8-7-11-25(14-22)29(33)34/h7-9,11-15,20-21,27,32H,4-6,10,16-19H2,1-3H3,(H,33,34)/t20-,21-,27-/m0/s1	FZGPYLHWXNIREJ-IZVMNLJQSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)[C@@H](C)CO	542.689	C29H38N2O6S		chebi:22723		lincs	LSM-8068;	;formula	C29H38N2O6S
chebi:77220				(11Z,14Z)-icosadienoate		InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-	dihomo-linoleate	(11Z,14Z)-icosa-11,14-dienoate	C20H35O2	CCCCC\\C=C/C\\C=C/CCCCCCCCCC([O-])=O	dihomolinoleate	C20:2(omega-6)(1-)	(11Z,14Z)-eicosa-11,14-dienoate	(20:2n6)	(11Z,14Z)-eicosadienoate	XSXIVVZCUAHUJO-HZJYTTRNSA-M	307.49120		chebi:76567	chebi:78073	chebi:57560		formula	C20H35O2
chebi:68086				16-hydroxyisopimar-7-en-19-oic acid		C20H32O3	InChI=1S/C20H32O3/c1-18(11-12-21)10-7-15-14(13-18)5-6-16-19(15,2)8-4-9-20(16,3)17(22)23/h5,15-16,21H,4,6-13H2,1-3H3,(H,22,23)/t15-,16+,18+,19+,20-/m0/s1	C[C@]1(CCO)CC[C@H]2C(C1)=CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(O)=O	320.46630	(13alpha)-16-hydroxypimar-7-en-19-oic acid	FQUSLEQFAZWKIA-MSJBJCGKSA-N		chebi:35868		pmid	19467682	21428374;	;formula	C20H32O3;	;reaxys	20232458
chebi:109396				2-[[2-[[1-(2,4-dimethylphenyl)-5-tetrazolyl]thio]-1-oxoethyl]amino]benzoic acid methyl ester		397.453	YRPXOLGFWXYTOU-UHFFFAOYSA-N	CC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3C(=O)OC)C	InChI=1S/C19H19N5O3S/c1-12-8-9-16(13(2)10-12)24-19(21-22-23-24)28-11-17(25)20-15-7-5-4-6-14(15)18(26)27-3/h4-10H,11H2,1-3H3,(H,20,25)	C19H19N5O3S		chebi:48470		lincs	LSM-20794;	;formula	C19H19N5O3S
chebi:95095				(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione		InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/t15-,17+,20-,21-,22-,24-,27+/m0/s1	FABUFPQFXZVHFB-DIZZFTFVSA-N	506.700	C27H42N2O5S	C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](NC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C		chebi:60831		lincs	LSM-6350;	;formula	C27H42N2O5S
chebi:86219				1-octadecanoyl-2-[(15Z)-tetracosenoyl]-sn-glycero-3-phosphocholine		(2R)-3-(octadecanoyloxy)-2-{[(15Z)-tetracos-15-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	872.28880	C50H98NO8P	GPCho(18:0/24:1n9)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC	InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h20,22,48H,6-19,21,23-47H2,1-5H3/b22-20-/t48-/m1/s1	1-Stearoyl-2-nervonoyl-sn-glycero-3-phosphocholine	PC(18:0/24:1(15Z))	Phosphatidylcholine(18:0/24:1w9)	PC(18:0/24:1n9)	PAHPUCKPYBHMBM-RURDTVAGSA-N	Phosphatidylcholine(18:0/24:1n9)	PC(18:0/24:1w9)	GPCho(18:0/24:1w9)		chebi:66970		hmdb	HMDB08059;	;formula	C50H98NO8P;	;lipid_maps_instance	LMGP01010826
chebi:105459				1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-ethylphenyl)urea		InChI=1S/C20H25N3O/c1-2-16-7-9-19(10-8-16)22-20(24)21-12-14-23-13-11-17-5-3-4-6-18(17)15-23/h3-10H,2,11-15H2,1H3,(H2,21,22,24)	323.433	CECBTDTUWICXFJ-UHFFFAOYSA-N	C20H25N3O	CCC1=CC=C(C=C1)NC(=O)NCCN2CCC3=CC=CC=C3C2				lincs	LSM-16822;	;formula	C20H25N3O
chebi:99026				N-[(2R,3R)-4-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		CC1=CC=C(C=C1)S(=O)(=O)N(C[C@@H](C)[C@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC)[C@@H](C)CO	XFQUVXMASIHRAZ-IMWIBFENSA-N	506.614	C25H34N2O7S	InChI=1S/C25H34N2O7S/c1-17-6-9-21(10-7-17)35(30,31)27(19(3)15-28)13-18(2)24(32-5)14-26(4)25(29)20-8-11-22-23(12-20)34-16-33-22/h6-12,18-19,24,28H,13-16H2,1-5H3/t18-,19+,24+/m1/s1		chebi:35358		lincs	LSM-10405;	;formula	C25H34N2O7S
chebi:93731				N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-pyridinyl)-2-thiophenesulfonamide		UHFORHOCMLAKFU-UHFFFAOYSA-N	C18H12F6N2O3S2	C1=CC=NC(=C1)C2=CC=C(S2)S(=O)(=O)NC3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O	482.423	InChI=1S/C18H12F6N2O3S2/c19-17(20,21)16(27,18(22,23)24)11-4-6-12(7-5-11)26-31(28,29)15-9-8-14(30-15)13-3-1-2-10-25-13/h1-10,26-27H		chebi:35358		lincs	LSM-4227;	;formula	C18H12F6N2O3S2
chebi:75164		chebi:7942		patuletin		6-O-Methylquercetagetin	6-Methoxyquercetin	332.26170	C16H12O8	2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4H-1-benzopyran-4-one	JMIFIYIEXODVTO-UHFFFAOYSA-N	3',4',5,7-Tetrahydroxy-6-methoxyflavonol	COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O	Quercetagetin 6-methyl ether	2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4-benzopyrone	InChI=1S/C16H12O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,17-19,21-22H,1H3	3,5,7,3',4'-Pentahydroxy-6-methoxyflavone	2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4H-chromen-4-one		chebi:28802	chebi:25401		wikipedia	Patuletin;	;kegg	C10118;	;hmdb	HMDB30802;	;formula	C16H12O8;	;lipid_maps_instance	LMPK12112986;	;cas	519-96-0;	;patent	US5858371;	;reaxys	335897;	;pmid	10650074	21284510	21500799	23196154	18998399	1843126	11909694;	;knapsack	C00004680;	;metacyc	CPD-14907
chebi:57506				3,5-diiodo-L-tyrosinate(1-)		NYPYHUZRZVSYKL-ZETCQYMHSA-M	3,5-diiodo-L-tyrosine	(2S)-2-azaniumyl-3-(3,5-diiodo-4-oxidophenyl)propanoate	(2S)-2-ammonio-3-(3,5-diiodo-4-oxidophenyl)propanoate	431.97370	InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/p-1/t7-/m0/s1	[NH3+][C@@H](Cc1cc(I)c([O-])c(I)c1)C([O-])=O	C9H8I2NO3		chebi:33558		formula	C9H8I2NO3
chebi:109554				4-oxo-3-(phenylmethylene)pentanoic acid		204.222	CC(=O)C(=CC1=CC=CC=C1)CC(=O)O	C12H12O3	BNQYXFAVUMPZFG-UHFFFAOYSA-N	InChI=1S/C12H12O3/c1-9(13)11(8-12(14)15)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,15)				lincs	LSM-20976;	;formula	C12H12O3
chebi:58783				2-hydroxy-3-methylacyl-CoA(4-)		2-hydroxy-3-methylacyl-CoA tetraanion	2-OH-3-Me-acyl-CoA(4-)	2-hydroxy-3-methylacyl-coenzyme A(4-)	848.58400	2-hydroxy-3-methylacyl-CoA	C25H37N7O18P3SR	CC([*])C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:58342		formula	C25H37N7O18P3SR
chebi:108038				6,6,7-trimethyl-1-(4-morpholinyl)-3-(phenylmethylthio)-5,8-dihydro-2,7-naphthyridine-4-carbonitrile		InChI=1S/C23H28N4OS/c1-23(2)13-18-19(14-24)22(29-16-17-7-5-4-6-8-17)25-21(20(18)15-26(23)3)27-9-11-28-12-10-27/h4-8H,9-13,15-16H2,1-3H3	408.562	ZKZWUEUAOWRWKC-UHFFFAOYSA-N	C23H28N4OS	CC1(CC2=C(C(=NC(=C2CN1C)N3CCOCC3)SCC4=CC=CC=C4)C#N)C				lincs	LSM-19415;	;formula	C23H28N4OS
chebi:96540				3-[[[(4R,5R)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		DKZVPIDPIJUHTD-AFKLWXAFSA-N	568.726	InChI=1S/C31H40N2O6S/c1-22-18-33(23(2)21-34)40(37,38)30-15-14-25(11-6-10-24-8-4-5-9-24)17-28(30)39-29(22)20-32(3)19-26-12-7-13-27(16-26)31(35)36/h7,12-17,22-24,29,34H,4-5,8-10,18-21H2,1-3H3,(H,35,36)/t22-,23+,29+/m1/s1	C31H40N2O6S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)[C@@H](C)CO		chebi:22723		lincs	LSM-7919;	;formula	C31H40N2O6S
chebi:100217				2-[(3S,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide		UWGYAIIPASVTSB-UARRHKHWSA-N	C25H37ClN2O4	InChI=1S/C25H37ClN2O4/c26-20-8-4-7-19(11-20)14-28-15-21(29)16-31-17-24-23(28)10-9-22(32-24)12-25(30)27-13-18-5-2-1-3-6-18/h4,7-8,11,18,21-24,29H,1-3,5-6,9-10,12-17H2,(H,27,30)/t21-,22+,23-,24+/m0/s1	C1CCC(CC1)CNC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3CC4=CC(=CC=C4)Cl)O	465.026				lincs	LSM-11594;	;formula	C25H37ClN2O4
chebi:124756				1-[[(2S,3R)-8-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		InChI=1S/C30H40FN5O5/c1-19-16-36(20(2)18-37)28(38)25-15-24(33-29(39)32-22-7-5-4-6-8-22)13-14-26(25)41-27(19)17-35(3)30(40)34-23-11-9-21(31)10-12-23/h9-15,19-20,22,27,37H,4-8,16-18H2,1-3H3,(H,34,40)(H2,32,33,39)/t19-,20-,27-/m1/s1	C30H40FN5O5	569.669	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	ZRCDNGSFFJIYNS-SEXOINJZSA-N				lincs	LSM-36198;	;formula	C30H40FN5O5
chebi:96019				LSM-7398		C25H31FN4O4	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)NC3=CC=C(C=C3)F)C)[C@@H](C)CO	DRXNQUOVPOKVMH-HOIFWPIMSA-N	470.537	InChI=1S/C25H31FN4O4/c1-5-6-18-11-21-23(27-12-18)34-22(16(2)13-30(24(21)32)17(3)15-31)14-29(4)25(33)28-20-9-7-19(26)8-10-20/h5-12,16-17,22,31H,13-15H2,1-4H3,(H,28,33)/t16-,17-,22-/m0/s1				lincs	LSM-7398;	;formula	C25H31FN4O4
chebi:70547				Gnidiglaucin		InChI=1S/C32H46O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h15,19,21-22,24-27,33,36-37H,2,7-14,16H2,1,3-6H3/t19-,21-,22+,24-,25+,26-,27-,28+,29?,30-,31+,32+/m1/s1	[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@@]4(CCCCCCCCC)O[C@H]([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C	C32H46O10	FAKPLBUBGOEYBA-FSMVZZQGSA-N	590.70160				pmid	21049973;	;formula	C32H46O10
chebi:109526				LSM-20924		469.915	C25H24ClNO6	InChI=1S/C25H24ClNO6/c1-13-21(25(30)33-11-15-4-3-9-31-15)22(23-18(27-13)5-2-6-19(23)28)17-12-32-20-8-7-14(26)10-16(20)24(17)29/h7-8,10,12,15,22-23H,2-6,9,11H2,1H3	WZCPUFBHRAGEOV-UHFFFAOYSA-N	CC1=C(C(C2C(=N1)CCCC2=O)C3=COC4=C(C3=O)C=C(C=C4)Cl)C(=O)OCC5CCCO5				lincs	LSM-20924;	;formula	C25H24ClNO6
chebi:122155				[3-[3-(5-methyl-2-furanyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl]-phenylmethanone		337.373	CC1=CC=C(O1)C2=NOC(=N2)C3CCCN(C3)C(=O)C4=CC=CC=C4	UFSMSRDTEFNNQA-UHFFFAOYSA-N	C19H19N3O3	InChI=1S/C19H19N3O3/c1-13-9-10-16(24-13)17-20-18(25-21-17)15-8-5-11-22(12-15)19(23)14-6-3-2-4-7-14/h2-4,6-7,9-10,15H,5,8,11-12H2,1H3		chebi:22702		lincs	LSM-33598;	;formula	C19H19N3O3
chebi:25588		chebi:7619		nonpolar amino acid		Nonpolar amino acid	nonpolar amino acids		chebi:33709		kegg	C06700;	;formula	
chebi:72949				chanoclavine-I(1+)		SAHHMCVYMGARBT-HEESEWQSSA-O	(4R,5R)-5-[(1E)-3-hydroxy-2-methylprop-1-en-1-yl]-N-methyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-aminium	C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\\C=C(/C)CO)c23	chanoclavine-I	257.35070	InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1	C16H21N2O				metacyc	CPD-12356;	;formula	C16H21N2O
chebi:69082				licoricidin		4-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol	InChI=1S/C26H32O5/c1-15(2)6-8-19-22(27)11-10-18(25(19)29)17-12-21-24(31-14-17)13-23(28)20(26(21)30-5)9-7-16(3)4/h6-7,10-11,13,17,27-29H,8-9,12,14H2,1-5H3/t17-/m0/s1	COc1c(CC=C(C)C)c(O)cc2OC[C@H](Cc12)c1ccc(O)c(CC=C(C)C)c1O	424.52930	4-((R)-7-hydroxy-5-methoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-3-yl)-2-((E)-3-methyl-but-2-enyl)-benzene-1,3-diol	C26H32O5	2',4',7'-trihydroxy-5-methoxy-3',6-diisopentenyl-isoflavan	GBRZTUJCDFSIHM-KRWDZBQOSA-N		chebi:77002	chebi:35618		kegg	C16986;	;formula	C26H32O5;	;lipid_maps_instance	LMPK12080045;	;cas	30508-27-1;	;pmid	20487583	21851508	12127165	22074222	20722535;	;reaxys	5362788
chebi:106517				2-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C21H33N3O5	InChI=1S/C21H33N3O5/c1-14-10-23(3)15(2)12-29-18-9-16(22-20(25)13-27-5)7-8-17(18)21(26)24(4)11-19(14)28-6/h7-9,14-15,19H,10-13H2,1-6H3,(H,22,25)/t14-,15-,19-/m1/s1	LHCHELWHGOXDMN-SPYBWZPUSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C	407.505		chebi:24995		lincs	LSM-17875;	;formula	C21H33N3O5
chebi:66369				3-O-methylcalopocarpin		C21H22O4	9-hydroxy-3-methoxy-2-prenylpterocarpan	FZFGGNNUYSILSL-UWJYYQICSA-N	InChI=1S/C21H22O4/c1-12(2)4-5-13-8-16-19(10-18(13)23-3)24-11-17-15-7-6-14(22)9-20(15)25-21(16)17/h4,6-10,17,21-22H,5,11H2,1-3H3/t17-,21-/m0/s1	338.39700	Orientanol B	[H][C@@]12COc3cc(OC)c(CC=C(C)C)cc3[C@]1([H])Oc1cc(O)ccc21	(6aR,11aR)-3-methoxy-2-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol		chebi:35618	chebi:26377		hmdb	HMDB31633;	;pmid	9170286	12770595;	;formula	C21H22O4;	;reaxys	7945641
chebi:92045				2-(2-methylphenyl)-3H-isoindol-1-one		CC1=CC=CC=C1N2CC3=CC=CC=C3C2=O	InChI=1S/C15H13NO/c1-11-6-2-5-9-14(11)16-10-12-7-3-4-8-13(12)15(16)17/h2-9H,10H2,1H3	C15H13NO	YCUIAYUVYLNFFS-UHFFFAOYSA-N	223.270				lincs	LSM-2028;	;formula	C15H13NO
chebi:101396				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		FJJBSMMGLKBUIQ-IIKILRQQSA-N	COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	InChI=1S/C28H29N3O6/c1-35-23-7-3-2-5-17(23)15-30-26(33)13-20-12-22-21-11-19(31-28(34)18-6-4-10-29-14-18)8-9-24(21)37-27(22)25(16-32)36-20/h2-11,14,20,22,25,27,32H,12-13,15-16H2,1H3,(H,30,33)(H,31,34)/t20-,22+,25-,27-/m1/s1	C28H29N3O6	503.547				lincs	LSM-12759;	;formula	C28H29N3O6
chebi:124404				1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		JDCHXCNXENSYDX-IHMCZWCLSA-N	InChI=1S/C32H41N5O5/c1-20(2)33-32(41)36(5)18-29-21(3)17-37(22(4)19-38)30(39)16-24-15-25(13-14-28(24)42-29)34-31(40)35-27-12-8-10-23-9-6-7-11-26(23)27/h6-15,20-22,29,38H,16-19H2,1-5H3,(H,33,41)(H2,34,35,40)/t21-,22-,29+/m0/s1	C32H41N5O5	575.700	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO				lincs	LSM-35846;	;formula	C32H41N5O5
chebi:64643				N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine(2+)		(2R,3R)-3-methylornithyl-N(6)-lysine	276.37570	(2S)-2-azaniumyl-6-{[(2R,3R)-2,5-diazaniumyl-3-methylpentanoyl]amino}hexanoate	InChI=1S/C12H26N4O3/c1-8(5-6-13)10(15)11(17)16-7-3-2-4-9(14)12(18)19/h8-10H,2-7,13-15H2,1H3,(H,16,17)(H,18,19)/p+2/t8-,9+,10-/m1/s1	C12H28N4O3	(3R)-3-methyl-D-ornithyl-N(6)-L-lysine	PBUWDBPUDWMXGC-KXUCPTDWSA-P	(2S)-2-ammonio-6-{[(2R,3R)-2,5-diammonio-3-methylpentanoyl]amino}hexanoate	C[C@H](CC[NH3+])[C@@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C([O-])=O				pmid	21455182	22095926;	;formula	C12H28N4O3
chebi:130750				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C37H52F3N3O5	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	InChI=1S/C37H52F3N3O5/c1-25-21-43(26(2)24-44)36(46)32-20-31(41-35(45)29-11-6-5-7-12-29)17-18-33(32)48-27(3)10-8-9-19-47-34(25)23-42(4)22-28-13-15-30(16-14-28)37(38,39)40/h13-18,20,25-27,29,34,44H,5-12,19,21-24H2,1-4H3,(H,41,45)/t25-,26-,27+,34+/m1/s1	675.822	RGDWZLATWUCGFS-GHVZQYPWSA-N		chebi:24995		lincs	LSM-42299;	;formula	C37H52F3N3O5
chebi:16488		chebi:10598	chebi:40838	chebi:25204		meso-2,6-diaminopimelic acid		GMKMEZVLHJARHF-SYDPRGILSA-N	C7H14N2O4	(2R*,6S*)-2,6-diaminoheptanedioic acid	190.19714	meso-diaminoheptanedioic acid	N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O	InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+	meso-2,6-Diaminopimelic acid		chebi:23673		wikipedia	Diaminopimelic_acid;	;pdbechem	API;	;kegg	C00680;	;hmdb	HMDB01370;	;formula	C7H14N2O4;	;beilstein	8218693;	;pmid	23325104	11262151	20803494	22339732;	;knapsack	C00007595;	;reaxys	8218693
chebi:122049				5-bromo-1-(1-oxopropyl)-N,N-dipropyl-2,3-dihydroindole-7-sulfonamide		C17H25BrN2O3S	417.362	HGPMNDUVXYWELC-UHFFFAOYSA-N	InChI=1S/C17H25BrN2O3S/c1-4-8-19(9-5-2)24(22,23)15-12-14(18)11-13-7-10-20(17(13)15)16(21)6-3/h11-12H,4-10H2,1-3H3	CCCN(CCC)S(=O)(=O)C1=C2C(=CC(=C1)Br)CCN2C(=O)CC				lincs	LSM-33492;	;formula	C17H25BrN2O3S
chebi:29264				tRNA(Sec)				chebi:17843		
chebi:86302				butamben(1+)		CCCCOC(=O)c1ccc([NH3+])cc1	InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3/p+1	C11H16NO2	194.24970	IUWVALYLNVXWKX-UHFFFAOYSA-O				formula	C11H16NO2
chebi:117693				N-[(3R,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		C33H49N3O6S	InChI=1S/C33H49N3O6S/c1-23-9-14-29(15-10-23)43(39,40)34-28-13-16-31-30(18-28)33(38)36(25(3)22-37)19-24(2)32(21-35(5)20-27-11-12-27)41-17-7-6-8-26(4)42-31/h9-10,13-16,18,24-27,32,34,37H,6-8,11-12,17,19-22H2,1-5H3/t24-,25+,26+,32+/m0/s1	IJPCFLZWEMVLEC-MQBJWECPSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CC4	615.826		chebi:24995		lincs	LSM-29142;	;formula	C33H49N3O6S
chebi:113385				(8R,9R)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		YNSZNIPNNMZZOV-HMFYCAOWSA-N	C23H35N5O4	445.556	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)O)N=N2)[C@H](C)CO	InChI=1S/C23H35N5O4/c1-17-11-28(18(2)15-29)23(31)5-4-10-27-13-20(24-25-27)16-32-22(17)14-26(3)12-19-6-8-21(30)9-7-19/h6-9,13,17-18,22,29-30H,4-5,10-12,14-16H2,1-3H3/t17-,18-,22+/m1/s1		chebi:24995		lincs	LSM-24795;	;formula	C23H35N5O4
chebi:540				1,4-dithiane		1,4-Dithian	LOZWAPSEEHRYPG-UHFFFAOYSA-N	1,4-dithiacyclohexane	C1CSCCS1	C4H8S2	InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2	p-dithiane	tetrahydro-1,4-dithiin	1,4-dithiane	120.23832	para-dithiane	diethylene disulfide	1,4-Dithiane		chebi:47843		beilstein	102553;	;kegg	C01871;	;formula	C4H8S2;	;gmelin	2182;	;cas	505-29-3;	;reaxys	102553
chebi:66671				1beta-hydroxymaprounic acid 3-p-hydroxybenzoate		C37H52O6	[H][C@@]12CC[C@@]3(C)C4=CC[C@]5(CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)[C@H](O)C[C@H](OC(=O)c1ccc(O)cc1)C2(C)C)C(O)=O	VGODRAUARQJBJM-FCWPOGGHSA-N	(4aS,6bR,8aS,10S,12R,12aR,12bS,14aS,14bS)-12-hydroxy-10-[(4-hydroxybenzoyl)oxy]-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydropicene-4a(2H)-carboxylic acid	InChI=1S/C37H52O6/c1-32(2)18-19-37(31(41)42)17-14-25-34(5)15-12-24-33(3,4)29(43-30(40)22-8-10-23(38)11-9-22)20-28(39)36(24,7)26(34)13-16-35(25,6)27(37)21-32/h8-11,14,24,26-29,38-39H,12-13,15-21H2,1-7H3,(H,41,42)/t24-,26-,27-,28+,29-,34-,35+,36-,37+/m0/s1	592.80520	1-Hydroxy-3-((4-hydroxybenzoyl)oxy)-D-friedoolean-14-en-28-oic acid (1beta,3beta)-		chebi:36054	chebi:35868		cas	155510-77-3;	;pmid	7515410;	;formula	C37H52O6
chebi:40732				(4R)-2-(3-methoxyphenyl)-4-(methylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide		C14H17N3O5S3	RMOXCYSVWCHXII-LBPRGKRZSA-N	(R)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE	(4R)-2-(3-methoxyphenyl)-4-(methylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide	InChI=1S/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m0/s1	403.50000	[H]N([H])S(=O)(=O)c1sc2c(c1[H])[C@@]([H])(N([H])C([H])([H])[H])C([H])([H])N(c1c([H])c([H])c([H])c(OC([H])([H])[H])c1[H])S2(=O)=O		chebi:35358		pdbechem	AL8;	;formula	C14H17N3O5S3
chebi:34958				S-(2,2-Dichloro-1-hydroxy)ethyl glutathione		S-(2,2-Dichloro-1-hydroxy)ethyl glutathione	C12H19Cl2N3O7S	420.268	RULDRNMMLPUXQI-LBHDVABESA-N	InChI=1S/C12H19Cl2N3O7S/c13-9(14)12(24)25-4-6(10(21)16-3-8(19)20)17-7(18)2-1-5(15)11(22)23/h5-6,9,12,24H,1-4,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/t5-,6-,12?/m0/s1	N[C@@H](CCC(=O)N[C@@H](CSC(O)C(Cl)Cl)C(=O)NCC(O)=O)C(O)=O		chebi:16670		kegg	C14861;	;formula	C12H19Cl2N3O7S
chebi:19954				3-O-acetylecdysone 2-phosphate		3-acetylecdysone 2-phosphate	(22R)-14,22,25-trihydroxy-6-oxo-2beta-(phosphonooxy)-5beta-cholest-7-en-3beta-yl acetate	[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](OC(C)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OP(O)(O)=O)[C@H](C)[C@H](O)CCC(C)(C)O	586.65124	C29H47O10P	InChI=1S/C29H47O10P/c1-16(22(31)9-10-26(3,4)33)18-8-12-29(34)20-13-23(32)21-14-24(38-17(2)30)25(39-40(35,36)37)15-27(21,5)19(20)7-11-28(18,29)6/h13,16,18-19,21-22,24-25,31,33-34H,7-12,14-15H2,1-6H3,(H2,35,36,37)/t16-,18+,19-,21-,22+,24+,25-,27+,28+,29+/m0/s1	MYOZIWALDKJCBG-KXCOSXAXSA-N	ecdysone 2-phosphate 3-acetate		chebi:23893		formula	C29H47O10P
chebi:99843				1-[(2S,3S)-4-[(3-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]urea		C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@@H](CN(C)S(=O)(=O)C2=CC(=CC=C2)Cl)OC	InChI=1S/C23H31ClFN3O5S/c1-16(13-28(17(2)15-29)23(30)26-21-11-6-5-10-20(21)25)22(33-4)14-27(3)34(31,32)19-9-7-8-18(24)12-19/h5-12,16-17,22,29H,13-15H2,1-4H3,(H,26,30)/t16-,17-,22+/m0/s1	C23H31ClFN3O5S	516.028	QUGGTUJVTWBVOW-PNLZDCPESA-N		chebi:35358		lincs	LSM-11222;	;formula	C23H31ClFN3O5S
chebi:107421				N-(2-furanylmethyl)-2-imino-5-oxo-1-(2-phenylethyl)-3-dipyrido[1,2-d:3',4'-f]pyrimidinecarboxamide		439.467	InChI=1S/C25H21N5O3/c26-22-19(24(31)27-16-18-9-6-14-33-18)15-20-23(28-21-10-4-5-12-29(21)25(20)32)30(22)13-11-17-7-2-1-3-8-17/h1-10,12,14-15,26H,11,13,16H2,(H,27,31)	C25H21N5O3	DAMDQEJEZBNBET-UHFFFAOYSA-N	C1=CC=C(C=C1)CCN2C3=C(C=C(C2=N)C(=O)NCC4=CC=CO4)C(=O)N5C=CC=CC5=N3				lincs	LSM-18775;	;formula	C25H21N5O3
chebi:92101				1-(3,5-dimethyl-4-isoxazolyl)-3-[(3S,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		703.824	QZGZJXQISXQUBP-JVKDHZECSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F	C34H46FN5O8S	InChI=1S/C34H46FN5O8S/c1-21-18-40(22(2)20-41)33(42)29-17-27(36-34(43)37-32-24(4)38-48-25(32)5)12-15-30(29)47-23(3)9-7-8-16-46-31(21)19-39(6)49(44,45)28-13-10-26(35)11-14-28/h10-15,17,21-23,31,41H,7-9,16,18-20H2,1-6H3,(H2,36,37,43)/t21-,22+,23+,31+/m1/s1		chebi:24995		lincs	LSM-2100;	;formula	C34H46FN5O8S
chebi:25582				nonaprenol		nonaprenols		chebi:26199		
chebi:95386				(2R,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile		C22H26N2O3	FOQJOAXBJHEYGA-TUNNFDKTSA-N	InChI=1S/C22H26N2O3/c1-27-15-21(26)24-19(13-23)22(20(24)14-25)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,14-15H2,1H3/t19-,20+,22+/m0/s1	COCC(=O)N1[C@@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C#CCC3CCCC3)CO	366.454				lincs	LSM-6765;	;formula	C22H26N2O3
chebi:77650				(R)-nafenopin		CC(C)(Oc1ccc(cc1)[C@H]1CCCc2ccccc12)C(O)=O	310.38690	InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)/t18-/m1/s1	2-methyl-2-{4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy}propanoic acid	C20H22O3	XJGBDJOMWKAZJS-GOSISDBHSA-N		chebi:77649		reaxys	7283463;	;formula	C20H22O3
chebi:106159				2-(dimethylamino)-N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		C26H33N5O4	479.572	InChI=1S/C26H33N5O4/c1-18-14-31(19(2)17-32)26(34)22-11-21(9-8-20-7-6-10-27-12-20)13-28-25(22)35-23(18)15-30(5)24(33)16-29(3)4/h6-7,10-13,18-19,23,32H,14-17H2,1-5H3/t18-,19+,23+/m0/s1	ATGVLJGFQJXEPR-YCRNBWNJSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO				lincs	LSM-17520;	;formula	C26H33N5O4
chebi:81470				5alpha-Pregnane-3alpha,20alpha-diol		C21H36O2	Allopregnane-3alpha,20alpha-diol	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14-,15+,16-,17+,18-,19-,20-,21+/m0/s1	YWYQTGBBEZQBGO-CGVINKDUSA-N	320.50930				cas	566-58-5;	;kegg	C18042;	;formula	C21H36O2
chebi:24375				glycine thiazolecarboxylic acid		glycine thiazolecarboxylic acid	2-aminomethyl-4-thiazolecarboxylic acid		chebi:33709	chebi:48652		formula	
chebi:90366				2-O-alpha-D-mannosyl-1-O-\{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphono\}-5-O-palmitoyl-6-O-(6-O-palmitoyl-alpha-D-mannosyl)-1D-myo-inositol		O([C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCCCCC)O)O)O)OC(CCCCCCCCCCCCCCC)=O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)P(=O)(O)OC[C@@H](COC(CCCCCCCC[C@H](CCCCCCCC)C)=O)OC(CCCCCCCCCCCCCCC)=O	(2R)-3-{[{[(1R,2R,3R,4R,5S,6R)-3,4-dihydroxy-2-(alpha-D-mannopyranosyloxy)-6-[(6-O-palmitoyl-alpha-D-mannopyranosyl)oxy]-5-(palmitoyloxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-(palmitoyloxy)propyl (10S)-10-methyloctadecanoate	C88H165O25P	1654.214	MYPOSGOZZDXYFW-RCAOBOKWSA-N	(2R)-3-{[{[(1R,2R,3S,4R,5R,6R)-2-[(6-O-hexadecanoyl-alpha-D-mannopyranosyl)oxy]-3-(hexadecanoyloxy)-4,5-dihydroxy-6-(alpha-D-mannopyranosyloxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-(hexadecanoyloxy)propyl (10S)-10-methyloctadecanoate	InChI=1S/C88H165O25P/c1-6-10-14-18-22-25-28-31-34-37-40-47-54-60-72(91)105-66-70-76(95)78(97)82(101)88(109-70)112-85-83(110-74(93)62-56-50-42-39-36-33-30-27-24-20-16-12-8-3)79(98)80(99)84(111-87-81(100)77(96)75(94)69(63-89)108-87)86(85)113-114(102,103)106-65-68(107-73(92)61-55-49-41-38-35-32-29-26-23-19-15-11-7-2)64-104-71(90)59-53-48-44-43-46-52-58-67(5)57-51-45-21-17-13-9-4/h67-70,75-89,94-101H,6-66H2,1-5H3,(H,102,103)/t67-,68+,69+,70+,75+,76+,77-,78-,79+,80+,81-,82-,83-,84+,85+,86+,87+,88+/m0/s1	PIM		chebi:59466		pmid	26466957;	;formula	C88H165O25P
chebi:125183				2-[[1-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-piperidinyl]methyl]isoindole-1,3-dione		394.464	C1CN(CCC1CN2C(=O)C3=CC=CC=C3C2=O)CC4=CC(=CC=C4)OCCO	C23H26N2O4	XIBVZULVNYKJHQ-UHFFFAOYSA-N	InChI=1S/C23H26N2O4/c26-12-13-29-19-5-3-4-18(14-19)15-24-10-8-17(9-11-24)16-25-22(27)20-6-1-2-7-21(20)23(25)28/h1-7,14,17,26H,8-13,15-16H2				lincs	LSM-36649;	;formula	C23H26N2O4
chebi:16235		chebi:24443	chebi:5563	chebi:14371	chebi:42948	chebi:14372		guanine		G	UYTPUPDQBNUYGX-UHFFFAOYSA-N	Gua	Guanine	Nc1nc2[nH]cnc2c(=O)[nH]1	C5H5N5O	InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)	2-amino-1,9-dihydro-6H-purin-6-one	guanine	2-Amino-6-hydroxypurine	GUANINE	2-amino-6-oxopurine	151.12630				wikipedia	Guanine;	;pdbechem	GUN;	;kegg	C00242;	;formula	C5H5N5O;	;cas	73-40-5;	;metacyc	GUANINE;	;knapsack	C00001501;	;pmid	22770225	8070089;	;beilstein	147911;	;hmdb	HMDB00132;	;gmelin	431879;	;drugbank	DB02377;	;reaxys	147911
chebi:73001				1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine		GPCho(34:1)	PC(34:1)	Lecithin	1-hexadecanoyl-2-oleoyl-sn-glycero-3-phosphocholine	PC(16:0/18:1)	1-16:0-2-18:1-phosphatidylcholine	1-Popc	1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	WTJKGGKOPKCXLL-VYOBOKEXSA-N	Palmitoyloleoylphosphatidylcholine	Phosphatidylcholine(16:0/18:1)	1-palmitoyl-2-oleoyl-GPC	GPCho(16:0/18:1)	PC(16:0/18:1omega9)	1-Palmitoyl-2-oleoylphosphatidylcholine	PC(16:0/18:1(9Z))	GPC(16:0/18:1)	Phosphatidylcholine(34:1)	C42H82NO8P	GPCho(16:0/18:1omega9)	1-palmitoyl-2-oleoyl-GPC (16:0/18:1)	1-Palmotoyl-2-oleoylglycero-3-phosphocholine	Phosphatidylcholine(16:0/18:1omega9)	760.078	C(OP(=O)(OCC[N+](C)(C)C)[O-])[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\\CCCCCCCC)=O	InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1	1-Palmitoyl-2-oleoyl-lecithin	16:0-18:1-PC		chebi:64517		pmid	24362891;	;kegg	C13875;	;hmdb	HMDB07972;	;formula	C42H82NO8P;	;lipid_maps_instance	LMGP01010005;	;cas	6753-55-5;	;reaxys	3642717;	;metacyc	CPD-8157
chebi:93144				1-[4-[5-(2-furanyl)-2-(3-methoxyphenyl)-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]ethanone		CC(=O)N1CCN(CC1)C2=CC(=NC3=CC(=NN32)C4=CC(=CC=C4)OC)C5=CC=CO5	InChI=1S/C23H23N5O3/c1-16(29)26-8-10-27(11-9-26)23-15-20(21-7-4-12-31-21)24-22-14-19(25-28(22)23)17-5-3-6-18(13-17)30-2/h3-7,12-15H,8-11H2,1-2H3	DTKKCMOZVGYPIG-UHFFFAOYSA-N	417.461	C23H23N5O3				lincs	LSM-3457;	;formula	C23H23N5O3
chebi:121321				3-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2,4-dioxo-1H-quinazoline-7-carboxamide		397.425	COCCCNC(=O)C1=CC2=C(C=C1)C(=O)N(C(=O)N2)CC3=CC=C(C=C3)OC	C21H23N3O5	InChI=1S/C21H23N3O5/c1-28-11-3-10-22-19(25)15-6-9-17-18(12-15)23-21(27)24(20(17)26)13-14-4-7-16(29-2)8-5-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,25)(H,23,27)	YPIIMFTYFCSQLC-UHFFFAOYSA-N				lincs	LSM-32764;	;formula	C21H23N3O5
chebi:118727				N-[(3,5-difluorophenyl)methyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		COC1=CC=CC=C1S(=O)(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=CC(=C3)F)F	InChI=1S/C22H24F2N2O6S/c1-31-19-4-2-3-5-21(19)33(29,30)26-18-7-6-17(32-20(18)13-27)11-22(28)25-12-14-8-15(23)10-16(24)9-14/h2-10,17-18,20,26-27H,11-13H2,1H3,(H,25,28)/t17-,18-,20+/m0/s1	C22H24F2N2O6S	VAIOXDFGBLKFCW-CMKODMSKSA-N	482.499		chebi:35358		lincs	LSM-30176;	;formula	C22H24F2N2O6S
chebi:72587				(R)-noradrenaline(1+)		[NH3+]C[C@H](O)c1ccc(O)c(O)c1	(R)-noradrenalinium(1+)	(R)-noradrenaline	SFLSHLFXELFNJZ-QMMMGPOBSA-O	(R)-noradrenalinium cation	InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1/t8-/m0/s1	(R)-noradrenaline cation	(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethanaminium	170.18580	C8H12NO3				formula	C8H12NO3
chebi:72959				N-hexadecanoylsphingosine		N-(hexadecanoyl)ceramide	N-(hexadecanoyl)sphing-4-enine	N-palmitoylsphingosine	537.902	Cer(d18:1/16:0)	N-palmitoyl-sphingosine	N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide	InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1	N-(hexadecanoyl)-sphing-4-enine	C16 Cer	N-palmitoylsphing-4-enine	(2S,3R,4E)-2-acylaminooctadec-4-ene-1,3-diol	YDNKGFDKKRUKPY-TURZORIXSA-N	C34H67NO3	Ceramide (d18:1/16:0)	C16-0(Palmitoyl)ceramide	[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(CO)NC(=O)CCCCCCCCCCCCCCC	N-hexadecanoyl-D-erythro-sphingosine	N-hexadecanoylsphing-4-enine	N-(palmitoyl)ceramide	C16 Ceramide	(2S,3R,4E)-2-acylamino-1,3-octadec-4-enediol		chebi:52639		hmdb	HMDB04949;	;formula	C34H67NO3;	;lipid_maps_instance	LMSP02010004;	;cas	4201-58-5;	;pmid	8543814	9603946	10405771	10828984	15904658	11457441	17574203	18400537	21458849;	;reaxys	1717423
chebi:117326				2-[(1R,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		471.522	C25H30FN3O5	AANFNNZNKVIOFO-DPQLKAKJSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC(=CC=C4)F	InChI=1S/C25H30FN3O5/c1-29(2)13-24(32)28-17-6-7-21-19(9-17)20-10-18(33-22(14-30)25(20)34-21)11-23(31)27-12-15-4-3-5-16(26)8-15/h3-9,18,20,22,25,30H,10-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,20+,22-,25-/m1/s1		chebi:22475		lincs	LSM-28775;	;formula	C25H30FN3O5
chebi:7266				N-Ethyl-N-methyl-4-(trifluoromethyl)-2-(3,4-dimethoxyphenyl)benzamide		367.363	C19H20F3NO3	EMTDB	XFOXDUJCOHBXRC-UHFFFAOYSA-N	InChI=1S/C19H20F3NO3/c1-5-23(2)18(24)14-8-7-13(19(20,21)22)11-15(14)12-6-9-16(25-3)17(10-12)26-4/h6-11H,5H2,1-4H3	CCN(C)C(=O)c1ccc(cc1-c1ccc(OC)c(OC)c1)C(F)(F)F	N-Ethyl-N-methyl-4-(trifluoromethyl)-2-(3,4-dimethoxyphenyl)benzamide				cas	154025-04-4;	;kegg	C10939;	;formula	C19H20F3NO3
chebi:34984				Stylisterol B		InChI=1S/C28H46O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-26(22,5)12-11-24-27(16-29)13-10-21(30)14-20(27)15-25(31)28(23,24)32/h6-7,15,17-19,21-25,29-32H,8-14,16H2,1-5H3/b7-6+/t18?,19-,21+,22-,23-,24-,25+,26-,27-,28-/m1/s1	C28H46O4	Stylisterol B	SYIBODKBOJFRIS-AZEALQJHSA-N	446.663	CC(C)C(C)\\C=C\\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(CO)CC[C@H](O)CC3=C[C@H](O)[C@@]21O				kegg	C14158;	;formula	C28H46O4
chebi:73933				dTDP-alpha-D-fucose(2-)		dTDP-alpha-D-Fuc(2-)	thymidine 5'-[3-(alpha-D-fucopyranosyl) diphosphate]	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O	dTDP-alpha-D-fucose	InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1	C16H24N2O15P2	dTDP-alpha-D-Fucp(2-)	546.31370	ZOSQFDVXNQFKBY-FQLHZTMTSA-L	dTDP-alpha-D-fucopyranose(2-)	thymidine 5'-[3-(6-deoxy-alpha-D-galactopyranosyl) diphosphate]		chebi:58172		pmid	19019146;	;reaxys	19901718;	;formula	C16H24N2O15P2;	;metacyc	DTDP-D-FUCOSE
chebi:124534				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		UUZQFXCTZXHTQI-GSHUGGBRSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CNC)[C@H](C)CO	C24H31N3O4	425.522	InChI=1S/C24H31N3O4/c1-16-14-27(17(2)15-28)24(30)20-12-19(9-10-21(20)31-22(16)13-25-3)26-23(29)11-18-7-5-4-6-8-18/h4-10,12,16-17,22,25,28H,11,13-15H2,1-3H3,(H,26,29)/t16-,17+,22+/m0/s1		chebi:22160		lincs	LSM-35976;	;formula	C24H31N3O4
chebi:119379				LSM-30828		KJOWQTUXPGZSAG-ZYLNGJIFSA-N	C29H37N3O5	InChI=1S/C29H37N3O5/c1-6-36-29(35)30(4)16-25-19(2)15-32(20(3)17-33)28(34)27-26(22-12-8-7-11-21(22)18-37-25)23-13-9-10-14-24(23)31(27)5/h7-14,19-20,25,33H,6,15-18H2,1-5H3/t19-,20-,25+/m0/s1	507.622	CCOC(=O)N(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C3=CC=CC=C3CO1)C4=CC=CC=C4N2C)[C@@H](C)CO)C		chebi:46867		lincs	LSM-30828;	;formula	C29H37N3O5
chebi:50144				sodium pyruvate		[Na+].CC(=O)C([O-])=O	110.04389	Natriumpyruvat	InChI=1S/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1	pyruvic acid, sodium salt	sodium 2-oxopropanoate	C3H3NaO3	DAEPDZWVDSPTHF-UHFFFAOYSA-M				cas	113-24-6;	;beilstein	3568341;	;gmelin	97013;	;formula	C3H3NaO3
chebi:119503				N-[[(4R,5R)-8-(4-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide		COMCBBHOXAZBGZ-XFQAVAEZSA-N	C22H29FN2O6S2	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	500.607	InChI=1S/C22H29FN2O6S2/c1-15-12-25(16(2)14-26)33(29,30)22-10-7-18(17-5-8-19(23)9-6-17)11-20(22)31-21(15)13-24(3)32(4,27)28/h5-11,15-16,21,26H,12-14H2,1-4H3/t15-,16+,21+/m1/s1				lincs	LSM-30950;	;formula	C22H29FN2O6S2
chebi:103608				N-[(4S,7S,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	502.561	QUVWWXZLNVGVGD-PONJGIIJSA-N	InChI=1S/C25H34N4O7/c1-15-11-29(23(30)14-33-5)16(2)13-35-21-8-7-18(26-24(31)20-9-17(3)36-27-20)10-19(21)25(32)28(4)12-22(15)34-6/h7-10,15-16,22H,11-14H2,1-6H3,(H,26,31)/t15-,16-,22+/m0/s1	C25H34N4O7		chebi:24995		lincs	LSM-14952;	;formula	C25H34N4O7
chebi:69168				mauritine F		InChI=1S/C31H39N5O5/c1-19(2)26(35-28(37)20(3)32-4)31(40)36-17-15-25-27(36)30(39)34-24(18-22-8-6-5-7-9-22)29(38)33-16-14-21-10-12-23(41-25)13-11-21/h5-14,16,19-20,24-27,32H,15,17-18H2,1-4H3,(H,33,38)(H,34,39)(H,35,37)/b16-14-/t20-,24-,25-,26-,27-/m0/s1	561.67190	[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\\C=C/c1ccc(O2)cc1	C31H39N5O5	SPSYCEMRUOEUCT-AYRKWDKNSA-N		chebi:23449		pmid	22148241;	;formula	C31H39N5O5
chebi:74527				Leu-beta-Ala		202.25080	CC(C)C[C@H](N)C(=O)NCCC(O)=O	leucyl-beta-alanine	InChI=1S/C9H18N2O3/c1-6(2)5-7(10)9(14)11-4-3-8(12)13/h6-7H,3-5,10H2,1-2H3,(H,11,14)(H,12,13)/t7-/m0/s1	C9H18N2O3	L-Leu-beta-Ala	L-leucyl-beta-alanine	CFXOQFNBROAEHM-ZETCQYMHSA-N		chebi:46761		reaxys	1709540;	;formula	C9H18N2O3
chebi:57790				benzyl cetraxate(1+)		InChI=1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/p+1/t19-,21-	[(1r,4r)-4-({4-[3-(benzyloxy)-3-oxopropyl]phenoxy}carbonyl)cyclohexyl]methanaminium	benzyl cetraxate cation	C24H30NO4	[NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1	396.49930	LPWHBGUXJFSETQ-XUTJKUGGSA-O				formula	C24H30NO4
chebi:119988				4-(2-quinolinyl)-3-buten-2-one		InChI=1S/C13H11NO/c1-10(15)6-8-12-9-7-11-4-2-3-5-13(11)14-12/h2-9H,1H3	ZFAXBDTVRSPYNB-UHFFFAOYSA-N	197.233	CC(=O)C=CC1=NC2=CC=CC=C2C=C1	C13H11NO				lincs	LSM-31431;	;formula	C13H11NO
chebi:82269				TCA-ethadyl		InChI=1S/C6H4Cl6O4/c7-5(8,9)3(13)15-1-2-16-4(14)6(10,11)12/h1-2H2	SSDZRWBPFCFZGB-UHFFFAOYSA-N	352.81200	ClC(Cl)(Cl)C(=O)OCCOC(=O)C(Cl)(Cl)Cl	C6H4Cl6O4				cas	2514-53-6;	;kegg	C19149;	;formula	C6H4Cl6O4
chebi:93839				LSM-4387		InChI=1S/C19H14O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4-5,19,21,24H,1-3H3	CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)C=O)OC	386.310	C19H14O9	SKCUFZLDTAYNBZ-UHFFFAOYSA-N		chebi:35618		lincs	LSM-4387;	;formula	C19H14O9
chebi:127167				N-[[(3S,9S,10S)-16-(benzenesulfonamido)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	InChI=1S/C32H44F3N3O7S/c1-22-19-38(23(2)21-39)31(41)27-18-25(36-46(42,43)26-11-6-5-7-12-26)13-14-28(27)45-24(3)10-8-9-17-44-29(22)20-37(4)30(40)15-16-32(33,34)35/h5-7,11-14,18,22-24,29,36,39H,8-10,15-17,19-21H2,1-4H3/t22-,23+,24-,29+/m0/s1	671.770	C32H44F3N3O7S	QYHFPUZBYVVXLB-HNFJUSDZSA-N		chebi:24995		lincs	LSM-38728;	;formula	C32H44F3N3O7S
chebi:47738				N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE		InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2	C16H21ClN2O2S	N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE	N-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide	[H]N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])S(=O)(=O)c1c([H])c([H])c([H])c2c(Cl)c([H])c([H])c([H])c12	340.86892	IDEHCMNLNCJQST-UHFFFAOYSA-N				lincs	LSM-4021;	;pdbechem	WW7;	;formula	C16H21ClN2O2S
chebi:60443				Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)		UGJKYEVDBCDQBN-OGPOPAAKSA-N	M(IP)2C-2 (C24)	1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl hydrogen phosphate]	inositol phosphomannosylinositol phosphoceramide B (C24)	InChI=1S/C60H117NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(63)61-40(44(64)41(62)36-34-32-30-28-26-16-14-12-10-8-6-4-2)38-81-87(77,78)86-59-55(75)51(71)50(70)54(74)58(59)84-60-56(76)46(66)45(65)42(83-60)39-82-88(79,80)85-57-52(72)48(68)47(67)49(69)53(57)73/h40-42,44-60,62,64-76H,3-39H2,1-2H3,(H,61,63)(H,77,78)(H,79,80)/t40-,41?,42+,44-,45+,46-,47-,48-,49+,50+,51+,52+,53+,54-,55+,56-,57-,58+,59+,60-/m0/s1	1314.51020	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC	C60H117NO25P2	inositol phosphomannosylinositol phosphoceramide B (18:0/24:0)	M(IP)2C-B (C24)	(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate		chebi:65006		pmid	12923229	18296751;	;formula	C60H117NO25P2
chebi:110313				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(propylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		ZXIOEXCQTCPDNZ-MDDDDHJVSA-N	C22H30N2O5	402.485	InChI=1S/C22H30N2O5/c1-2-7-23-20(26)11-15-10-17-16-9-14(24-21(27)8-13-3-4-13)5-6-18(16)29-22(17)19(12-25)28-15/h5-6,9,13,15,17,19,22,25H,2-4,7-8,10-12H2,1H3,(H,23,26)(H,24,27)/t15-,17+,19-,22-/m1/s1	CCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4				lincs	LSM-21762;	;formula	C22H30N2O5
chebi:126790				(1S)-2-[(3,5-dimethoxyphenyl)methyl]-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		561.630	C30H35N5O6	InChI=1S/C30H35N5O6/c1-17-27(18(2)41-33-17)32-29(37)35-15-30(16-35)14-34(12-19-8-21(39-4)10-22(9-19)40-5)25(13-36)28-26(30)23-7-6-20(38-3)11-24(23)31-28/h6-11,25,31,36H,12-16H2,1-5H3,(H,32,37)/t25-/m1/s1	JYXKBTOWIVBRMW-RUZDIDTESA-N	CC1=C(C(=NO1)C)NC(=O)N2CC3(C2)CN([C@@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)CC6=CC(=CC(=C6)OC)OC				lincs	LSM-38353;	;formula	C30H35N5O6
chebi:17590		chebi:25645	chebi:14680	chebi:44621	chebi:25465	chebi:7723		octane		InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3	CCCCCCCC	C8H18	CH3-[CH2]6-CH3	Octane	Oktan	N-OCTANE	octane	114.22852	TVMXDCGIABBOFY-UHFFFAOYSA-N	n-Octane	n-Oktan		chebi:18310		wikipedia	Octane;	;um-bbd_compid	c0044;	;pdbechem	OCT;	;kegg	C01387;	;formula	C8H18;	;lipid_maps_instance	LMFA11000002;	;cas	111-65-9;	;metacyc	CPD-148;	;pmid	11255151	24354334;	;beilstein	1696875;	;hmdb	HMDB01485;	;gmelin	82412;	;drugbank	DB02440;	;reaxys	1696875
chebi:58838				CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol(2-)		1020.17520	InChI=1S/C52H85N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h17-18,21-22,25-26,29-32,46-47,49-51,56-57H,11-16,19-20,23-24,27-28,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-2/b40-21+,41-22+,42-25+,43-26+,44-30+,45-31+/t46-,47+,49+,50+,51+/m0/s1	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	5'-O-{[({[(2S)-2,3-bis{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl]oxy}phosphinato)oxy]phosphinato}cytidine	DCAZOLWWPLSROK-DXHGDTBASA-L	C52H83N3O13P2	CDP-2,3-bis-(O-geranylgeranyl)-sn-glycerol				formula	C52H83N3O13P2
chebi:15834		chebi:11217	chebi:655	chebi:11255	chebi:18984	chebi:11210		1-O-galloyl-beta-D-glucose		1-Galloyl-beta-glucose	C13H16O10	1-O-galloyl-beta-D-glucose	1-Galloyl-beta-D-glucose	332.26010	InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1	1-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose	beta-Glucogallin	GDVRUDXLQBVIKP-HQHREHCSSA-N	OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	1-O-Galloyl-beta-D-glucose		chebi:37576	chebi:24183		wikipedia	Glucogallin;	;cas	554-37-0;	;kegg	C01158;	;knapsack	C00002652;	;formula	C13H16O10
chebi:5165				Fosphenytoin		362.274	XWLUWCNOOVRFPX-UHFFFAOYSA-N	Fosphenytoin	OP(O)(=O)OCN1C(=O)NC(C1=O)(c1ccccc1)c1ccccc1	C16H15N2O6P	InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)				cas	93390-81-9;	;kegg	D07993	C07840;	;formula	C16H15N2O6P
chebi:130978				1-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		LVWPDIFFHCBIRV-WJQRCLFPSA-N	InChI=1S/C33H56N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h15-16,18,23-27,31,38H,7-14,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25-,26-,31+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3	C33H56N4O5	588.823		chebi:24995		lincs	LSM-42526;	;formula	C33H56N4O5
chebi:120746				N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-3-nitrobenzamide		InChI=1S/C16H13ClN4O3/c17-11-6-5-10(9-14(11)21(23)24)16(22)18-8-7-15-19-12-3-1-2-4-13(12)20-15/h1-6,9H,7-8H2,(H,18,22)(H,19,20)	GYWDNVCGQOXZBI-UHFFFAOYSA-N	344.753	C1=CC=C2C(=C1)NC(=N2)CCNC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]	C16H13ClN4O3				lincs	LSM-32188;	;formula	C16H13ClN4O3
chebi:87247				ethyl gallate		ethyl 3,4,5-trihydroxybenzoate	InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3	VFPFQHQNJCMNBZ-UHFFFAOYSA-N	C9H10O5	CCOC(=O)c1cc(O)c(O)c(O)c1	198.17270		chebi:37576		cas	831-61-8;	;hmdb	HMDB33836;	;pmid	25104086	26137691	24533783;	;formula	C9H10O5;	;reaxys	2116014
chebi:27522		chebi:26586	chebi:8924		rutinose		Rutinose	6-O-(6-deoxy-alpha-L-mannopyranosyl)-D-glucose	6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranose	6-O-alpha-L-rhamnopyranosyl-D-glucose	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	C12H22O10	326.29710	InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12+/m0/s1	alpha-L-rhamnopyranosyl-(1->6)-D-glucose	OVVGHDNPYGTYIT-BNXXONSGSA-N	rutinose				cas	90-74-4;	;kegg	C08247;	;knapsack	C00001147;	;pmid	20358178;	;formula	C12H22O10
chebi:131717				2-epi-valiolone		(2S,3S,4S,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexanone	[C@H]1(C(C[C@]([C@H]([C@@H]1O)O)(O)CO)=O)O	InChI=1S/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5-,6+,7+/m1/s1	2-epi-valiolone	C7H12O6	JCZFNXYQGNLHDQ-JWXFUTCRSA-N	192.167		chebi:36132	chebi:26878		reaxys	22886667;	;metacyc	CPD-18780;	;formula	C7H12O6;	;pmid	22741921
chebi:16241		chebi:4104	chebi:12916	chebi:20915		aldehydo-D-arabinose 5-phosphate		InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1	PPQRONHOSHZGFQ-WDCZJNDASA-N	5-O-phosphono-D-arabinose	D-Arabinose 5-phosphate	230.10980	D-A-5-P	D-arabinose 5-(dihydrogen phosphate)	C5H11O8P	[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O				kegg	C01112;	;formula	C5H11O8P;	;cas	13137-52-5;	;metacyc	ARABINOSE-5P;	;reaxys	1728060;	;pmid	21438567	12805358	6541043
chebi:113265				[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-(2-ethoxy-3-pyridinyl)methanone		CCOC1=C(C=CC=N1)C(=O)N2CCN(CC2)C3=C(C=CC(=C3)Cl)C	359.851	InChI=1S/C19H22ClN3O2/c1-3-25-18-16(5-4-8-21-18)19(24)23-11-9-22(10-12-23)17-13-15(20)7-6-14(17)2/h4-8,13H,3,9-12H2,1-2H3	C19H22ClN3O2	CBVFPRUULJLOTQ-UHFFFAOYSA-N				lincs	LSM-24676;	;formula	C19H22ClN3O2
chebi:120002				N-[4-[3-(2-methoxyphenyl)-1-oxoprop-2-enyl]phenyl]acetamide		InChI=1S/C18H17NO3/c1-13(20)19-16-10-7-14(8-11-16)17(21)12-9-15-5-3-4-6-18(15)22-2/h3-12H,1-2H3,(H,19,20)	295.333	ASDDMCAZRJHKBL-UHFFFAOYSA-N	CC(=O)NC1=CC=C(C=C1)C(=O)C=CC2=CC=CC=C2OC	C18H17NO3		chebi:23086		lincs	LSM-31445;	;formula	C18H17NO3
chebi:51199				5,11,17,23-tetrakis(1,1,3,3-tetramethylbutyl)calix[4]arene-25,26,27,28-tetrol		CC(C)(C)CC(C)(C)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc(c1)c2O)c5O)C(C)(C)CC(C)(C)C)c4O)C(C)(C)CC(C)(C)C)c3O)C(C)(C)CC(C)(C)C	5,11,17,23-tetrakis(1,1,3,3-tetramethylbutyl)pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol	KCUQVAUQRGDGKP-UHFFFAOYSA-N	InChI=1S/C60H88O4/c1-53(2,3)33-57(13,14)45-25-37-21-39-27-46(58(15,16)34-54(4,5)6)29-41(50(39)62)23-43-31-48(60(19,20)36-56(10,11)12)32-44(52(43)64)24-42-30-47(59(17,18)35-55(7,8)9)28-40(51(42)63)22-38(26-45)49(37)61/h25-32,61-64H,21-24,33-36H2,1-20H3	C60H88O4	873.33832				beilstein	2035735;	;formula	C60H88O4
chebi:88166				(S)-2-methylbutanoyl-CoA(4-)		(S)-2-methylbutyryl-CoA(4-)	InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14-,15+,18+,19+,20-,24+/m0/s1	LYNVNYDEQMMNMZ-JRQZLUQRSA-J	(2S)-methylbutanoyl-CoA	C26H40N7O17P3S	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC([C@H](CC)C)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	(S)-2-methylbutanoyl-coenzyme A(4-)	(S)-2-methylbutyryl-coenzyme A(4-)	847.621		chebi:57336		pmid	6874697;	;formula	C26H40N7O17P3S
chebi:9017				Salvianolic acid A		OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\\C=C\\c1ccc(O)c(O)c1\\C=C\\c1ccc(O)c(O)c1	Salvianolic acid A	494.448	C26H22O10	InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+/t23-/m1/s1	YMGFTDKNIWPMGF-UCPJVGPRSA-N				cas	96574-01-5;	;kegg	C10492;	;knapsack	C00002772;	;formula	C26H22O10
chebi:29200		chebi:9550	chebi:26956		thiocyanic acid		N#C-SH	thiocyanic acid	[C(N)(SH)]	59.09000	[CN(SH)]	InChI=1S/CHNS/c2-1-3/h3H	SC#N	ZMZDMBWJUHKJPS-UHFFFAOYSA-N	nitridosulfanidocarbon	HSCN	Thiocyanic acid	HS-C#N	CHNS				cas	463-56-9;	;pdbechem	SCN;	;kegg	C01755;	;gmelin	25178;	;formula	CHNS
chebi:114261				N-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-methoxyphenyl)acetamide		C23H18ClN3O3	COC1=CC=C(C=C1)CC(=O)NC2=CC=C(C=C2)C3=NOC(=N3)C4=CC=C(C=C4)Cl	HZIPOTHIRYOTIH-UHFFFAOYSA-N	InChI=1S/C23H18ClN3O3/c1-29-20-12-2-15(3-13-20)14-21(28)25-19-10-6-16(7-11-19)22-26-23(30-27-22)17-4-8-18(24)9-5-17/h2-13H,14H2,1H3,(H,25,28)	419.861				lincs	LSM-25721;	;formula	C23H18ClN3O3
chebi:106242				1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-phenylurea		C27H35N3O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@@H](C)CO	513.651	InChI=1S/C27H35N3O5S/c1-19(2)11-12-22-13-14-26-24(15-22)35-25(20(3)16-30(21(4)18-31)36(26,33)34)17-29(5)27(32)28-23-9-7-6-8-10-23/h6-10,13-15,19-21,25,31H,16-18H2,1-5H3,(H,28,32)/t20-,21-,25+/m0/s1	GKCJFKOMNRYVJH-STWLZBDKSA-N				lincs	LSM-17603;	;formula	C27H35N3O5S
chebi:48396				7(1)-hydroxychlorophyllide a		CCC1=C(CO)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6[C@@H](CCC(O)=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2	C35H34MgN4O6	QCWXXDQFRHDXNM-IEEIVXFASA-L	630.97300	[3-{(3S,4S,21R)-9-ethenyl-14-ethyl-13-(hydroxymethyl)-4,8,18-trimethyl-21-[(methyloxy)carbonyl]-20-oxophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)}propanoato(2-)]magnesium	InChI=1S/C35H36N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-13,16,20,31,40H,1,8-10,14H2,2-6H3,(H3,36,37,38,39,41,42,43);/q;+2/p-2/t16-,20-,31+;/m0./s1		chebi:36244	chebi:25248		kegg	C16540;	;formula	C35H34MgN4O6
chebi:118367				N-[(2S,3S,6R)-6-[2-[[(4-chloroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide		C20H24ClN5O4	InChI=1S/C20H24ClN5O4/c21-13-1-3-14(4-2-13)25-20(29)24-8-7-15-5-6-16(18(12-27)30-15)26-19(28)17-11-22-9-10-23-17/h1-4,9-11,15-16,18,27H,5-8,12H2,(H,26,28)(H2,24,25,29)/t15-,16+,18-/m1/s1	C1C[C@@H]([C@H](O[C@H]1CCNC(=O)NC2=CC=C(C=C2)Cl)CO)NC(=O)C3=NC=CN=C3	OWGSILQKVGHWMO-SOLBZPMBSA-N	433.889				lincs	LSM-29816;	;formula	C20H24ClN5O4
chebi:77278				6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole		HLFSDGLLUJUHTE-UHFFFAOYSA-N	C11H12N2S	C1CN2CC(N=C2S1)c1ccccc1	204.29100	6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole	InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2				lincs	LSM-1579;	;formula	C11H12N2S
chebi:129230				4-(dimethylamino)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		PSOBHRQFTWDSLH-LLGFUMIMSA-N	InChI=1S/C23H38N4O6S/c1-16-13-27(17(2)15-28)23(30)19-12-18(24-22(29)8-7-11-25(3)4)9-10-20(19)33-21(16)14-26(5)34(6,31)32/h9-10,12,16-17,21,28H,7-8,11,13-15H2,1-6H3,(H,24,29)/t16-,17+,21-/m1/s1	C23H38N4O6S	498.638	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO				lincs	LSM-40781;	;formula	C23H38N4O6S
chebi:102050				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-N-[(1R)-1-phenylethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C21H25N3O5S/c1-13(14-7-4-3-5-8-14)22-21(27)20-16(12-25)15-11-23-17(9-6-10-18(23)26)19(15)24(20)30(2,28)29/h3-10,13,15-16,19-20,25H,11-12H2,1-2H3,(H,22,27)/t13-,15-,16-,19+,20-/m1/s1	431.507	C21H25N3O5S	LURAPRBVZDLHCY-RFXCRVDXSA-N	C[C@H](C1=CC=CC=C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@H]3N2S(=O)(=O)C)CO		chebi:22475		lincs	LSM-13410;	;formula	C21H25N3O5S
chebi:6843				methoxyflurane		Methoxyfluoran	164.96600	Methyl 1,1-difluoro-2,2-dichloroethyl ether	metoxiflurano	C3H4Cl2F2O	Methoxyfluran	Methoflurane	2,2-dichloro-1,1-difluoroethyl methyl ether	RFKMCNOHBTXSMU-UHFFFAOYSA-N	methoxyfluranum	methoxyflurane	Penthrane	2,2-dichloro-1,1-difluoro-1-methoxyethane	InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3	COC(F)(F)C(Cl)Cl		chebi:25698		wikipedia	Methoxyflurane;	;kegg	D00544	C07517;	;hmdb	HMDB15162;	;formula	C3H4Cl2F2O;	;cas	76-38-0;	;drugbank	DB01028;	;pmid	22925206	24888759	24743584	24370557	22510863	24644183	21495948	21884146	24628924	23279561	23615302	21294628	23810328	24743586	20466829	21216328	20809687
chebi:124839				1-[(2R,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		InChI=1S/C30H35FN4O6S/c1-20-17-35(21(2)19-36)29(37)16-22-15-25(33-30(38)32-24-7-5-4-6-8-24)11-14-27(22)41-28(20)18-34(3)42(39,40)26-12-9-23(31)10-13-26/h4-15,20-21,28,36H,16-19H2,1-3H3,(H2,32,33,38)/t20-,21+,28-/m0/s1	C30H35FN4O6S	598.688	WWNAWZZZIRHUSD-GTNJKRJXSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO		chebi:35358		lincs	LSM-36281;	;formula	C30H35FN4O6S
chebi:106158				N-[[(2S,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		C22H32BrN3O4	WYZAJQOJJPDCBL-QMTMVMCOSA-N	InChI=1S/C22H32BrN3O4/c1-14-11-26(15(2)13-27)22(29)18-9-17(23)10-24-20(18)30-19(14)12-25(3)21(28)16-7-5-4-6-8-16/h9-10,14-16,19,27H,4-8,11-13H2,1-3H3/t14-,15+,19+/m0/s1	482.412	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3CCCCC3)Br)[C@H](C)CO		chebi:35618		lincs	LSM-17519;	;formula	C22H32BrN3O4
chebi:47097				lonafarnib		lonafarnibum	SCH 66336	4-(2-{4-[(11R)-3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]piperidin-1-yl}-2-oxoethyl)piperidine-1-carboxamide	C27H31Br2ClN4O2	DHMTURDWPRKSOA-RUZDIDTESA-N	638.822	InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1	lonafarnib	C=12CCC=3C=C(C=C(C3[C@H](C1N=CC(=C2)Br)C4CCN(CC4)C(=O)CC5CCN(CC5)C(N)=O)Br)Cl		chebi:90678		wikipedia	Lonafarnib;	;pdbechem	336;	;kegg	D04768;	;formula	C27H31Br2ClN4O2;	;cas	193275-84-2;	;pmid	26189433	10379665	26033044	25853815	17966839	9810004	16732721	23897869	11120601	22620979	26189435;	;reaxys	8244925
chebi:47060				4-(\{5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl\}oxy)-3,5-dimethylbenzonitrile		450.28824	C21H16BrN5O2	4-({5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile		chebi:18379		pdbechem	185;	;formula	C21H16BrN5O2
chebi:108954				4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-methyl-5-thieno[3,2-b]pyrrolecarboxylic acid ethyl ester		CCOC(=O)C1=CC2=C(N1CC(=O)NCC3=CC=C(C=C3)F)C=C(S2)C	C19H19FN2O3S	374.431	VFQIVKZUNCYPMP-UHFFFAOYSA-N	InChI=1S/C19H19FN2O3S/c1-3-25-19(24)16-9-17-15(8-12(2)26-17)22(16)11-18(23)21-10-13-4-6-14(20)7-5-13/h4-9H,3,10-11H2,1-2H3,(H,21,23)				lincs	LSM-20352;	;formula	C19H19FN2O3S
chebi:75148				1-(alk-1-enyl)-2-oleoyl-sn-glycero-3-phosphocholine		1-(alk-1-enyl)-2-(9Z)-octadecenoyl-sn-glycero-3-phosphocholine	C28H53NO7PR	1-alkenyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphocholine	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC=C[*])COP([O-])(=O)OCC[N+](C)(C)C	1-(alk-1-enyl)-2-(9Z)-octadecenoyl-3-sn-phosphatidylcholine		chebi:17810		formula	C28H53NO7PR
chebi:104429				1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		462.583	InChI=1S/C24H38N4O5/c1-7-11-25-24(31)26-18-9-10-20-19(12-18)23(30)27(5)14-21(32-6)16(3)13-28(22(29)8-2)17(4)15-33-20/h9-10,12,16-17,21H,7-8,11,13-15H2,1-6H3,(H2,25,26,31)/t16-,17+,21-/m0/s1	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC)C	WKMZWDZZZDEYCM-FVJLSDCUSA-N	C24H38N4O5		chebi:24995		lincs	LSM-15793;	;formula	C24H38N4O5
chebi:35918				aspidofractinine		InChI=1S/C19H24N2/c1-2-5-15-14(4-1)19-11-13-21-12-3-6-17(16(19)21)7-9-18(19,20-15)10-8-17/h1-2,4-5,16,20H,3,6-13H2/t16-,17?,18?,19+/m0/s1	[H][C@]12N3CCCC11CCC4(CC1)Nc1ccccc1[C@]24CC3	BIBZWCCWSCCFBB-MKCYZYCBSA-N	280.40734	aspidofractinine	C19H24N2				beilstein	1589859;	;formula	C19H24N2
chebi:94518				4-(aminomethyl)-1-cyclohexanecarboxylic acid		C1CC(CCC1CN)C(=O)O	C8H15NO2	GYDJEQRTZSCIOI-UHFFFAOYSA-N	157.211	InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)		chebi:33709		lincs	LSM-5332;	;formula	C8H15NO2
chebi:83791				(S)-sebuthylazine		BZRUVKZGXNSXMB-LURJTMIESA-N	229.71000	C9H16ClN5	CCNc1nc(Cl)nc(N[C@@H](C)CC)n1	N-[(2S)-butan-2-yl]-6-chloro-N'-ethyl-1,3,5-triazine-2,4-diamine	InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)/t6-/m0/s1		chebi:83789		cas	109905-63-7;	;reaxys	4294506;	;formula	C9H16ClN5
chebi:63937				cyclazosin		C23H27N5O4	cis-1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)decahydroquinoxaline	InChI=1S/C23H27N5O4/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26)/t16-,17+/m0/s1	[H][C@]12CCCC[C@@]1([H])N(CCN2C(=O)c1ccco1)c1nc(N)c2cc(OC)c(OC)cc2n1	[(4aR,8aS)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)octahydroquinoxalin-1(2H)-yl](2-furyl)methanone	XBRXTUGRUXGBPX-DLBZAZTESA-N	437.49160		chebi:35618	chebi:29347		cas	139953-73-4;	;pmid	18702011	17276073	15598431	14634588	11036156	9871765	8666020	16213480	8917649	18037913	11294762	9851544;	;formula	C23H27N5O4;	;reaxys	8020551
chebi:100510				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		C27H34N2O7S	MPXYHEQTTLDTMZ-DJOAJLSESA-N	530.635	InChI=1S/C27H34N2O7S/c1-34-19-8-5-9-21(13-19)37(32,33)29-18-10-11-24-22(12-18)23-14-20(35-25(16-30)27(23)36-24)15-26(31)28-17-6-3-2-4-7-17/h5,8-13,17,20,23,25,27,29-30H,2-4,6-7,14-16H2,1H3,(H,28,31)/t20-,23+,25+,27-/m1/s1	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NC5CCCCC5		chebi:35358		lincs	LSM-11884;	;formula	C27H34N2O7S
chebi:51982				DY-734		InChI=1S/C40H52N2O15S4.3Na/c1-39(2,3)37-26-29(32-17-15-30(27-35(32)57-37)41(20-9-23-58(45,46)47)21-10-24-59(48,49)50)12-6-5-7-13-36-40(4,19-8-14-38(43)44)33-28-31(61(54,55)56)16-18-34(33)42(36)22-11-25-60(51,52)53;;;/h5-7,12-13,15-18,26-28H,8-11,14,19-25H2,1-4H3,(H4-,43,44,45,46,47,48,49,50,51,52,53,54,55,56);;;/q;3*+1/p-3	995.05100	[Na+].[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C	HRCXAQOQMCEDSE-UHFFFAOYSA-K	C40H49N2Na3O15S4	trisodium 2-(5-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate				formula	C40H49N2Na3O15S4
chebi:119330				LSM-30779		521.649	VNUWVQZUCWANNH-ISJBWFOZSA-N	C30H39N3O5	InChI=1S/C30H39N3O5/c1-19(2)38-30(36)31(5)16-26-20(3)15-33(21(4)17-34)29(35)28-27(23-12-8-7-11-22(23)18-37-26)24-13-9-10-14-25(24)32(28)6/h7-14,19-21,26,34H,15-18H2,1-6H3/t20-,21-,26+/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OC(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-30779;	;formula	C30H39N3O5
chebi:122101				N-[2-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methoxy]-6-quinolinyl]-3-pyridinecarboxamide		C30H25N3O4	XHIUGWIYYLIBEY-UHFFFAOYSA-N	491.538	COC1=CC=C(C=C1)COC2=CC(=NC3=C2C=C(C=C3)NC(=O)C4=CN=CC=C4)C5=CC(=CC=C5)OC	InChI=1S/C30H25N3O4/c1-35-24-11-8-20(9-12-24)19-37-29-17-28(21-5-3-7-25(15-21)36-2)33-27-13-10-23(16-26(27)29)32-30(34)22-6-4-14-31-18-22/h3-18H,19H2,1-2H3,(H,32,34)				lincs	LSM-33544;	;formula	C30H25N3O4
chebi:8055				5-methylphenazinium methyl sulfate		COS([O-])(=O)=O.C[n+]1c2ccccc2nc2ccccc12	InChI=1S/C13H11N2.CH4O4S/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-5-6(2,3)4/h2-9H,1H3;1H3,(H,2,3,4)/q+1;/p-1	5-Methyl phenazine, methyl sulfate salt	5-Methylphenazinium methyl sulphate	RXGJTUSBYWCRBK-UHFFFAOYSA-M	C14H14N2O4S	306.33804	C13H11N2.CH3O4S	Phenazine methosulfate	Phenazine methosulphate	5-Methylphenazine methylsulfate	5-methylphenazin-5-ium methyl sulfate	Methylphenazonium methosulfate	N-Methylphenazonium methosulphate	PMS	N-Methylphenazonium methosulfate				beilstein	3898869;	;cas	299-11-6;	;kegg	C00200;	;formula	C13H11N2.CH3O4S	C14H14N2O4S
chebi:13719				acetylsalicylate		InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1	179.14948	CC(=O)Oc1ccccc1C([O-])=O	BSYNRYMUTXBXSQ-UHFFFAOYSA-M	C9H7O4	2-(acetyloxy)benzoate		chebi:22718		beilstein	3906821;	;hmdb	HMDB01879;	;metacyc	CPD-524;	;formula	C9H7O4;	;reaxys	3906821
chebi:58419				4-hydroxy-L-proline zwitterion		131.12990	OC1C[NH2+][C@@H](C1)C([O-])=O	C5H9NO3	(2S)-4-hydroxypyrrolidinium-2-carboxylate	InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1	4-hydroxy-L-proline	PMMYEEVYMWASQN-BKLSDQPFSA-N		chebi:63137		formula	C5H9NO3
chebi:116588				2-(4-methoxyphenyl)-N-[4-[(5-methyl-3-isoxazolyl)sulfamoyl]phenyl]acetamide		UDAJXXIKAHFTEO-UHFFFAOYSA-N	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)CC3=CC=C(C=C3)OC	C19H19N3O5S	401.438	InChI=1S/C19H19N3O5S/c1-13-11-18(21-27-13)22-28(24,25)17-9-5-15(6-10-17)20-19(23)12-14-3-7-16(26-2)8-4-14/h3-11H,12H2,1-2H3,(H,20,23)(H,21,22)		chebi:35358		lincs	LSM-28043;	;formula	C19H19N3O5S
chebi:28581		chebi:9825	chebi:22117		UDP-N-acetyl-D-mannosaminouronic acid		C17H25N3O18P2	DZOGQXKQLXAPND-WVDWHLDBSA-N	uridine 5'-[3-(2-acetamido-2-deoxy-D-mannopyranosyluronic acid) dihydrogen diphosphate]	621.33720	CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O	InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8+,9-,10-,11+,12-,13+,14-,16?/m1/s1		chebi:22119		formula	C17H25N3O18P2
chebi:69422				actinopolysporin A		InChI=1S/C15H28O4/c1-10(8-12(3)14(17)19-6)7-11(2)9-15(5,18)13(4)16/h8,10-11,13,16,18H,7,9H2,1-6H3/b12-8+	COC(=O)C(\\C)=C\\C(C)CC(C)CC(C)(O)C(C)O	CKWFXHNQQBEUKJ-XYOKQWHBSA-N	C15H28O4	272.38040				pmid	21870828;	;formula	C15H28O4
chebi:112326				N-[2-(1-cyclohexenyl)ethyl]-5-methyl-3-isoxazolecarboxamide		InChI=1S/C13H18N2O2/c1-10-9-12(15-17-10)13(16)14-8-7-11-5-3-2-4-6-11/h5,9H,2-4,6-8H2,1H3,(H,14,16)	CC1=CC(=NO1)C(=O)NCCC2=CCCCC2	AAXJCMUPNOBCPU-UHFFFAOYSA-N	C13H18N2O2	234.295				lincs	LSM-23738;	;formula	C13H18N2O2
chebi:124857				4,4,4-trifluoro-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		585.638	JIPOAJUGYWELPP-YDIMBITNSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO	C27H34F3N3O6S	InChI=1S/C27H34F3N3O6S/c1-17-5-8-21(9-6-17)40(37,38)32(4)15-24-18(2)14-33(19(3)16-34)26(36)22-13-20(7-10-23(22)39-24)31-25(35)11-12-27(28,29)30/h5-10,13,18-19,24,34H,11-12,14-16H2,1-4H3,(H,31,35)/t18-,19+,24-/m1/s1		chebi:35358		lincs	LSM-36299;	;formula	C27H34F3N3O6S
chebi:45708				(1R)-1-\{[(1-\{N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanyl\}-1H-pyrrol-2-yl)carbonyl]amino\}-4-methoxybutylboronic acid		C30H39BN4O7	[(1R)-1-{[(1-{N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanyl}-1H-pyrrol-2-yl)carbonyl]amino}-4-methoxybutyl]boronic acid	DTJORIMAIDQZOF-NSROOHRNSA-N	MORPHOLINO-DIPHENYLALANINE-METHOXYPROPYLBORONIC ACID	[H]OB(O[H])[C@@]([H])(N([H])C(=O)c1c([H])c([H])c([H])n1C(=O)[C@]([H])(N([H])[C@]([H])(O[H])N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])C([H])(c1c([H])c([H])c([H])c([H])c1[H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H]	InChI=1S/C30H39BN4O7/c1-41-19-9-15-25(31(39)40)32-28(36)24-14-8-16-35(24)29(37)27(33-30(38)34-17-20-42-21-18-34)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-8,10-14,16,25-27,30,33,38-40H,9,15,17-21H2,1H3,(H,32,36)/t25-,27+,30-/m0/s1	578.46442		chebi:38269		pdbechem	T42;	;formula	C30H39BN4O7
chebi:93065				6-bromo-N-(3,4-dimethylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide		UKDWCJDLGFLUDX-UHFFFAOYSA-N	411.272	InChI=1S/C16H15BrN2O4S/c1-9-3-4-11(5-10(9)2)19-24(21,22)15-7-14-13(6-12(15)17)18-16(20)8-23-14/h3-7,19H,8H2,1-2H3,(H,18,20)	C16H15BrN2O4S	CC1=C(C=C(C=C1)NS(=O)(=O)C2=C(C=C3C(=C2)OCC(=O)N3)Br)C				lincs	LSM-3356;	;formula	C16H15BrN2O4S
chebi:94447				(2S,5S,6R)-6-[[2-carboxy-1-oxo-2-(3-thiophenyl)ethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		384.430	OHKOGUYZJXTSFX-CDLSRNGISA-N	C15H16N2O6S2	InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7?,8-,9+,12+/m1/s1	CC1([C@@H](N2[C@@H](S1)[C@@H](C2=O)NC(=O)C(C3=CSC=C3)C(=O)O)C(=O)O)C		chebi:17334		lincs	LSM-5160;	;formula	C15H16N2O6S2
chebi:122666				(4R,7S,8S)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		484.611	CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C	InChI=1S/C22H36N4O6S/c1-7-10-23-22(28)26-12-15(2)20(31-5)13-25(4)21(27)18-11-17(24-33(6,29)30)8-9-19(18)32-14-16(26)3/h8-9,11,15-16,20,24H,7,10,12-14H2,1-6H3,(H,23,28)/t15-,16+,20+/m0/s1	FSCFODAWIHEFCQ-RZQQEMMASA-N	C22H36N4O6S		chebi:24995		lincs	LSM-34109;	;formula	C22H36N4O6S
chebi:113347				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-2-naphthalenesulfonamide		QVHCTLOUCAXGOY-RLSLOFABSA-N	C26H35N5O5S	529.654	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC4=CC=CC=C4C=C3)N=N2)[C@@H](C)CO	InChI=1S/C26H35N5O5S/c1-19-14-31(20(2)17-32)26(33)9-6-12-30-15-23(27-28-30)18-36-25(19)16-29(3)37(34,35)24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13,15,19-20,25,32H,6,9,12,14,16-18H2,1-3H3/t19-,20-,25-/m0/s1				lincs	LSM-24758;	;formula	C26H35N5O5S
chebi:100990				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C	439.548	InChI=1S/C25H33N3O4/c1-17-14-26-18(2)16-32-22-11-10-20(27-24(29)12-19-8-6-5-7-9-19)13-21(22)25(30)28(3)15-23(17)31-4/h5-11,13,17-18,23,26H,12,14-16H2,1-4H3,(H,27,29)/t17-,18-,23+/m0/s1	C25H33N3O4	RIFMDYVXBSMSIP-IUKKYPGJSA-N		chebi:24995		lincs	LSM-12363;	;formula	C25H33N3O4
chebi:36141		chebi:26517	chebi:13684		quinone		quinone	Chinon	quinones	a quinone		chebi:3992		wikipedia	Quinone
chebi:89199				Methyl tetradecanoate		CCCCCCCCCCCCCC(=O)OC	Methyl myristylate	Uniphat A50	Myristic acid, methyl ester	C15H30O2	InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3	Tetradecanoic acid, methyl ester	methyl tetradecanoate	Metholeneat 2495	Methyl N-tetradecanoate	Methyl myristate	Myristic acid, methyl ester (8CI)	ZAZKJZBWRNNLDS-UHFFFAOYSA-N	Myristic acid methyl ester	242.398		chebi:35748		cas	124-10-7;	;hmdb	HMDB30469;	;pmid	20809147;	;formula	C15H30O2
chebi:37001				imidazolidin-2-one		86.09262	2-oxomidazolidine	2-oxoimidazolidine	YAMHXTCMCPHKLN-UHFFFAOYSA-N	C3H6N2O	N,N'-ethyleneurea	ethyleneurea	InChI=1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)	monoethyleneurea	2-imidazolidone	imidazolid-2-one	ethylene urea	1,3-ethyleneurea	2-imidazolidinone	O=C1NCCN1	imidazolidin-2-one				beilstein	106252;	;cas	120-93-4;	;gmelin	100867;	;formula	C3H6N2O;	;patent	US3242044
chebi:107364				2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]-5-methyl-3-thiophenecarboxylic acid ethyl ester		InChI=1S/C17H21NO4S/c1-5-22-16(21)11-6-10(2)23-15(11)18-9-12-13(19)7-17(3,4)8-14(12)20/h6,9,12H,5,7-8H2,1-4H3	335.420	C17H21NO4S	CCOC(=O)C1=C(SC(=C1)C)N=CC2C(=O)CC(CC2=O)(C)C	GHQPDFDSYXHBEW-UHFFFAOYSA-N		chebi:48436		lincs	LSM-18718;	;formula	C17H21NO4S
chebi:2269				7-Hydroxylpradimicin A		C40H44N2O19	InChI=1S/C40H44N2O19/c1-10-6-15-20(28(47)18(10)37(54)42-11(2)38(55)56)21-22(31(50)24-23(30(21)49)26(45)14-7-13(57-5)8-16(43)19(14)29(24)48)32(51)35(15)60-40-34(53)36(25(41-4)12(3)59-40)61-39-33(52)27(46)17(44)9-58-39/h6-8,11-12,17,25,27,32-36,39-41,43-44,46-47,49-53H,9H2,1-5H3,(H,42,54)(H,55,56)/t11?,12-,17-,25+,27+,32+,33-,34-,35+,36+,39+,40+/m1/s1	856.781	VBTCKXSLQWDWIM-RJZZKAENSA-N	CN[C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)c3c(O)c4C(=O)c5c(O)cc(OC)cc5C(=O)c4c(O)c3-c3c(O)c(C(=O)NC(C)C(O)=O)c(C)cc23)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	7-Hydroxylpradimicin A		chebi:25830		kegg	C06782;	;formula	C40H44N2O19
chebi:84583				1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin		C63H114O16P2	(2R,14R,25Z,28Z)-2,5,8,11-tetrahydroxy-14-[(9Z)-octadec-9-enoyloxy]-5,11-dioxido-17-oxo-4,6,10,12,16-pentaoxa-5lambda(5),11lambda(5)-diphosphatetratriaconta-25,28-dien-1-yl (9Z,12Z)-octadeca-9,12-dienoate	InChI=1S/C63H114O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-30,58-60,64-65H,4-15,18,21-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/b19-16-,20-17-,28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1	1'-[1-(9Z,12Z-octadecadienoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho]-3'-[1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]glycerol	1,1'-dilinoleoyl-2-oleoyl MLCL	LKULZYCPFBKXJL-SIWAFVFNSA-N	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	1189.51720	1'-[1-linoleoyl-2-oleoyl-sn-glycero-3-phospho]-3'-[1-linoleoyl-sn-glycero-3-phospho]glycerol		chebi:60430		formula	C63H114O16P2
chebi:129499				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		539.667	InChI=1S/C29H41N5O5/c1-21-17-34(22(2)20-35)29(37)25-16-24(31-28(36)8-11-33-12-14-38-15-13-33)4-5-26(25)39-27(21)19-32(3)18-23-6-9-30-10-7-23/h4-7,9-10,16,21-22,27,35H,8,11-15,17-20H2,1-3H3,(H,31,36)/t21-,22-,27-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	VXKDMLCNRLNBMM-BERHBOFZSA-N	C29H41N5O5				lincs	LSM-41050;	;formula	C29H41N5O5
chebi:133721				rhamnacene		3',7-dimethylquercetin	rhamnazin	3,5,4'-trihydroxy-7,3'-dimethoxyflavone	MYMGKIQXYXSRIJ-UHFFFAOYSA-N	InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3	3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one	C17H14O7	OC=1C=CC(=CC1OC)C=2OC3=CC(=CC(=C3C(C2O)=O)O)OC	330.290		chebi:35618	chebi:23798		cas	552-54-5;	;wikipedia	Rhamnazin;	;reaxys	338203;	;formula	C17H14O7;	;pmid	11594002	25704088	27025066
chebi:98309				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		ZTXXWNNQGVNFQF-IMWIBFENSA-N	InChI=1S/C27H36N4O5/c1-6-9-25(32)29-20-11-12-23-21(14-20)26(33)30(4)16-24(35-5)18(2)15-31(19(3)17-36-23)27(34)22-10-7-8-13-28-22/h7-8,10-14,18-19,24H,6,9,15-17H2,1-5H3,(H,29,32)/t18-,19+,24+/m1/s1	496.600	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=N3)C	C27H36N4O5		chebi:24995		lincs	LSM-9688;	;formula	C27H36N4O5
chebi:67846				Phomoarcherin B		C23H28O5	384.46540	InChI=1S/C23H28O5/c1-21(2)16-5-8-23(4)17(22(16,3)7-6-18(21)25)10-13-15(24)9-12-14(19(13)28-23)11-27-20(12)26/h9,16-17,24H,5-8,10-11H2,1-4H3/t16-,17+,22-,23-/m0/s1	[H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CCC(=O)C2(C)C)c(O)cc1C(=O)OCc41	(6aR,6bS,10aR,12aS)-5-Hydroxy-6b,10,10,12a-tetramethyl-6a,7,8,10,10a,11,12,12a-octahydro-1H-benzo[a]furo[3,4-h]xanthene-3,9(6H,6bH)-dione	YHFZNBXTQFHWGR-TXKCWOHGSA-N				pmid	21341709;	;formula	C23H28O5
chebi:2821				Aricine		DTDADHMBRZKXSC-GKASHWOUSA-N	C22H26N2O4	InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/t12-,15-,17-,20-/m0/s1	COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@@H]3C[C@H]12	382.454	Aricine				cas	482-91-7;	;kegg	C09037;	;knapsack	C00001690;	;formula	C22H26N2O4
chebi:98853				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		InChI=1S/C25H30N2O6/c1-15(16-6-4-3-5-7-16)26-23(29)12-18-11-20-19-10-17(27-24(30)14-31-2)8-9-21(19)33-25(20)22(13-28)32-18/h3-10,15,18,20,22,25,28H,11-14H2,1-2H3,(H,26,29)(H,27,30)/t15-,18+,20-,22-,25+/m1/s1	454.516	ALLGXHRZPBERLG-IFWXUIPSSA-N	C25H30N2O6	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)COC				lincs	LSM-10232;	;formula	C25H30N2O6
chebi:101325				N-[(5R,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C21H33N3O7S	ALCDIEWMKTXBKO-CLCXKQKWSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	InChI=1S/C21H33N3O7S/c1-14-10-24(20(25)13-29-4)15(2)12-31-18-9-16(22-32(6,27)28)7-8-17(18)21(26)23(3)11-19(14)30-5/h7-9,14-15,19,22H,10-13H2,1-6H3/t14-,15-,19+/m1/s1	471.570		chebi:24995		lincs	LSM-12691;	;formula	C21H33N3O7S
chebi:91115				4-methylumbelliferyl alpha-D-galactoside		O(C=1C=C2OC(=O)C=C(C2=CC1)C)[C@@H]3[C@@H]([C@@H](O)[C@H]([C@H](O3)CO)O)O	InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13+,14+,15-,16+/m1/s1	338.310	7-(alpha-D-Galactopyranosyloxy)-4-methyl-2H-1-benzopyran-2-one	C16H18O8	4-methyl-2-oxo-2H-1-benzopyran-7-yl alpha-D-galactopyranoside	YUDPTGPSBJVHCN-CHUNWDLHSA-N		chebi:46953		cas	38597-12-5;	;pmid	7755570	10845698;	;formula	C16H18O8;	;reaxys	94674
chebi:41654				N-[(2S)-2-[(4S)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-2-(\{[(1S)-1-carboxy-2-phenylethyl]carbamoyl\}amino)acetyl]-L-leucyl-L-phenylalanine		[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N=C(N([H])[H])N([H])C([H])([H])C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	623.70022	N-[(2S)-2-[(4S)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)acetyl]-L-leucyl-L-phenylalanine	C31H41N7O7	MNHUFUWSOBLOCE-KEOOTSPTSA-N	InChI=1S/C31H41N7O7/c1-18(2)15-22(26(39)35-23(28(41)42)16-19-9-5-3-6-10-19)34-27(40)25(21-13-14-33-30(32)36-21)38-31(45)37-24(29(43)44)17-20-11-7-4-8-12-20/h3-12,18,21-25H,13-17H2,1-2H3,(H,34,40)(H,35,39)(H,41,42)(H,43,44)(H3,32,33,36)(H2,37,38,45)/t21-,22-,23-,24-,25-/m0/s1	[[PHENYLALANINE-CARBONYL-AMINO-2-(2-AMINO-1,4,5,6-TETRAHYDRO-PYRIMIDIN-4-YL)-1-ACETALDEHYDYL]-2-ISOBUTYL-GLYCYL]PHENYLALANINE		chebi:47923		pdbechem	CST;	;formula	C31H41N7O7
chebi:101566				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		431.569	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C	C24H37N3O4	InChI=1S/C24H37N3O4/c1-16-13-25-17(2)15-31-21-11-10-19(26-23(28)18-8-6-5-7-9-18)12-20(21)24(29)27(3)14-22(16)30-4/h10-12,16-18,22,25H,5-9,13-15H2,1-4H3,(H,26,28)/t16-,17-,22+/m0/s1	WWIWLTDSUPVNED-PNLZDCPESA-N		chebi:24995		lincs	LSM-12929;	;formula	C24H37N3O4
chebi:117094				2-hydroxy-3-methoxybenzoic acid [2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] ester		518.969	C24H23ClN2O7S	ZOXPMPMPLQXDNO-UHFFFAOYSA-N	CCN(C1=CC=CC=C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)NC(=O)COC(=O)C3=C(C(=CC=C3)OC)O	InChI=1S/C24H23ClN2O7S/c1-3-27(16-8-5-4-6-9-16)35(31,32)17-12-13-19(25)20(14-17)26-22(28)15-34-24(30)18-10-7-11-21(33-2)23(18)29/h4-14,29H,3,15H2,1-2H3,(H,26,28)		chebi:25238		lincs	LSM-28541;	;formula	C24H23ClN2O7S
chebi:71140				N-(2-hydroxyhexacosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	1-O-beta-D-glucosyl-N-(2-hydroxyhexacosanoyl)-15-methylhexadecasphing-4-enine	C49H95NO9	842.27990	FIWWQKHPXWCNEV-YBWUOHGMSA-N	InChI=1S/C49H95NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-31-34-37-43(53)48(57)50-41(39-58-49-47(56)46(55)45(54)44(38-51)59-49)42(52)36-33-30-27-25-22-23-26-29-32-35-40(2)3/h33,36,40-47,49,51-56H,4-32,34-35,37-39H2,1-3H3,(H,50,57)/b36-33+/t41-,42+,43?,44+,45+,46-,47+,49+/m0/s1		chebi:70815		formula	C49H95NO9
chebi:61389				(R)-chaulmoogric acid		(R)-13-(cyclopent-2-en-1-yl)tridecanoic acid	13-(R)-cyclopent-2-enyl-tridecanoic acid	XMVQWNRDPAAMJB-KRWDZBQOSA-N	(R)-2-Cyclopentene-1-tridecanoic acid	C18H32O2	13-[(R)-cyclopent-2-enyl]-tridecanoic acid	13-[(1R)-cyclopent-2-en-1-yl]tridecanoic acid	280.44550	InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m0/s1	acide (R)-chaulmoogrique	OC(=O)CCCCCCCCCCCC[C@@H]1CCC=C1	acido (R)-chaulmogrico	13-(R)-Cyclopent-2-enyl-tridecansaeure	(+)-Chaulmoograsauere	13-[(R)-Cyclopent-2-enyl]-tridecansauere		chebi:27939		reaxys	3204530;	;formula	C18H32O2
chebi:62440				soyasapogenol A		soyasapogenol-A	[H][C@@]12CC(C)(C)[C@@H](O)[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C	(3beta,21beta,22beta)-olean-12-ene-3,21,22,24-tetrol	CDDWAYFUFNQLRZ-KJVHGCRFSA-N	3beta,21beta,22beta,24-tetrahydroxyolean-12-ene	C30H50O4	(3beta,4beta,21beta,22beta)-olean-12-ene-3,21,22,23-tetrol	474.71560	soyasapogenol A	InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21+,22-,23-,24+,26+,27-,28+,29+,30+/m0/s1				kegg	C17419;	;formula	C30H50O4;	;cas	508-01-0;	;metacyc	CPD-13251;	;pmid	12172845;	;reaxys	4888334
chebi:3689				chrysosplenetin		374.34140	Chrysosplenetin B	InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3	COc1cc(ccc1O)-c1oc2cc(OC)c(OC)c(O)c2c(=O)c1OC	5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one	Quercetagetin 3,6,7,3'-tetramethyl ether	C19H18O8	NBVTYGIYKCPHQN-UHFFFAOYSA-N		chebi:76875		wikipedia	Chrysosplenetin;	;kegg	C10030;	;formula	C19H18O8;	;lipid_maps_instance	LMPK12113009;	;cas	603-56-5;	;pmid	25898584	25335290	24422409	20506820	21914477;	;knapsack	C00004704;	;reaxys	354967
chebi:115652				N-(5-chloro-2-methoxyphenyl)-2,4-dimethyl-5-oxazolecarboxamide		280.707	CC1=C(OC(=N1)C)C(=O)NC2=C(C=CC(=C2)Cl)OC	InChI=1S/C13H13ClN2O3/c1-7-12(19-8(2)15-7)13(17)16-10-6-9(14)4-5-11(10)18-3/h4-6H,1-3H3,(H,16,17)	C13H13ClN2O3	QDTHQOSTOYYFHN-UHFFFAOYSA-N				lincs	LSM-27109;	;formula	C13H13ClN2O3
chebi:80568				Glutathionylspermine		JMWFFJATYDQZCI-HOTGVXAUSA-N	NCCCNCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O	InChI=1S/C20H41N7O5S/c21-7-3-10-23-8-1-2-9-24-11-4-12-25-18(29)13-26-19(30)16(14-33)27-17(28)6-5-15(22)20(31)32/h15-16,23-24,33H,1-14,21-22H2,(H,25,29)(H,26,30)(H,27,28)(H,31,32)/t15-,16-/m0/s1	C20H41N7O5S	491.64800		chebi:16670		kegg	C16562;	;formula	C20H41N7O5S
chebi:110681				N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C24H33N3O5S	KVPJAUDUDGITLT-STSQHVNTSA-N	475.603	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C24H33N3O5S/c1-17-14-26(3)18(2)16-32-22-13-19(25-33(29,30)20-9-7-6-8-10-20)11-12-21(22)24(28)27(4)15-23(17)31-5/h6-13,17-18,23,25H,14-16H2,1-5H3/t17-,18+,23+/m1/s1		chebi:24995		lincs	LSM-22126;	;formula	C24H33N3O5S
chebi:95287				1-[(2S,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO	PEHWLDDZWQGNOT-SEXOINJZSA-N	634.669	InChI=1S/C30H33F3N4O6S/c1-19-16-37(20(2)18-38)28(39)25-15-23(35-29(40)34-22-11-9-21(10-12-22)30(31,32)33)13-14-26(25)43-27(19)17-36(3)44(41,42)24-7-5-4-6-8-24/h4-15,19-20,27,38H,16-18H2,1-3H3,(H2,34,35,40)/t19-,20-,27-/m1/s1	C30H33F3N4O6S		chebi:35358		lincs	LSM-6622;	;formula	C30H33F3N4O6S
chebi:112305				[1-(4,5-diphenyl-2-thiophenyl)ethylideneamino]thiourea		InChI=1S/C19H17N3S2/c1-13(21-22-19(20)23)17-12-16(14-8-4-2-5-9-14)18(24-17)15-10-6-3-7-11-15/h2-12H,1H3,(H3,20,22,23)	C19H17N3S2	351.491	KSUUNRFHOPONSZ-UHFFFAOYSA-N	CC(=NNC(=S)N)C1=CC(=C(S1)C2=CC=CC=C2)C3=CC=CC=C3				lincs	LSM-23717;	;formula	C19H17N3S2
chebi:89597				PC(18:2(9Z,12Z)/18:1(9Z))		PC(18:2/18:1)	PC(18:2n6/18:1n9)	Phosphatidylcholine(36:3)	Phosphatidylcholine(18:2/18:1)	Phosphatidylcholine(18:2n6/18:1n9)	trimethyl(2-{[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium	GPCho(18:2/18:1)	GPCho(18:2w6/18:1w9)	Lecithin	PC(18:2w6/18:1w9)	GPCho(36:3)	PC aa C36:3	784.099	C44H82NO8P	RTAZWRZKFSTMOY-NMSVECGZSA-N	PC(36:3)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	1-Linoleoyl-2-oleoyl-sn-glycero-3-phosphocholine	InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,42H,6-13,15,17-19,24-41H2,1-5H3/b16-14-,22-20-,23-21-/t42-/m1/s1	Phosphatidylcholine(18:2w6/18:1w9)	GPCho(18:2n6/18:1n9)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08137;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H82NO8P;	;pmid	24023812
chebi:15745		chebi:19474	chebi:1022	chebi:11526	chebi:11525		2-aminomuconic 6-semialdehyde		2-Aminomuconate 6-semialdehyde	141.12470	QCGTZPZKJPTAEP-REDYYMJGSA-N	2-aminomuconic semialdehyde	2-Aminomuconate semialdehyde	(2E,4Z)-2-amino-6-oxohexa-2,4-dienoic acid	N\\C(=C\\C=C/C=O)C(O)=O	C6H7NO3	InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1-,5-3+		chebi:79020	chebi:38436		um-bbd_compid	c0318;	;kegg	C03824;	;knapsack	C00007492;	;formula	C6H7NO3
chebi:101598				LSM-12961		CN1CCN(CC1)C(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CCCCC5)[C@@H]2N3S(=O)(=O)C)CO	C24H34N4O5S	InChI=1S/C24H34N4O5S/c1-25-10-12-26(13-11-25)24(31)21-18(15-29)20-14-27-19(22(21)28(20)34(2,32)33)9-8-17(23(27)30)16-6-4-3-5-7-16/h6,8-9,18,20-22,29H,3-5,7,10-15H2,1-2H3/t18-,20-,21+,22+/m1/s1	490.618	NRVZDTJJXPAHOA-YJMBLLCNSA-N		chebi:46770		lincs	LSM-12961;	;formula	C24H34N4O5S
chebi:108514				N-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide		C18H18F4N4O	382.356	C1CN(CCN(C1)C(=O)NC2=CC=C(C=C2)F)C3=NC=C(C=C3)C(F)(F)F	InChI=1S/C18H18F4N4O/c19-14-3-5-15(6-4-14)24-17(27)26-9-1-8-25(10-11-26)16-7-2-13(12-23-16)18(20,21)22/h2-7,12H,1,8-11H2,(H,24,27)	IYHHZWFUZWWTQC-UHFFFAOYSA-N				lincs	LSM-19890;	;formula	C18H18F4N4O
chebi:6803				Methabenzthiazuron		RRVIAQKBTUQODI-UHFFFAOYSA-N	InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14)	C10H11N3OS	CNC(=O)N(C)c1nc2ccccc2s1	221.280	Methabenzthiazuron				cas	18691-97-9;	;kegg	C10909;	;formula	C10H11N3OS
chebi:127156				1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(pyridin-4-ylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-(4-morpholinyl)ethanone		InChI=1S/C30H39N5O4/c1-32-25-17-23(38-2)3-4-24(25)28-29(32)26(20-36)35(27(37)19-34-13-15-39-16-14-34)21-30(28)7-11-33(12-8-30)18-22-5-9-31-10-6-22/h3-6,9-10,17,26,36H,7-8,11-16,18-21H2,1-2H3/t26-/m1/s1	C30H39N5O4	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)CC5=CC=NC=C5)C(=O)CN6CCOCC6)CO	WQLAOOWGOFCETA-AREMUKBSSA-N	533.663				lincs	LSM-38717;	;formula	C30H39N5O4
chebi:89952				TG(20:0/20:1(11Z)/20:4(5Z,8Z,11Z,14Z))[iso6]		TG(20:0/20:1/20:4)	(2R)-2-[(11Z)-icos-11-enoyloxy]-3-(icosanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	TG(20:0/20:1w9/20:4w6)	InChI=1S/C63H112O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,27-28,30,34,37,43,46,60H,4-15,17-18,20-24,26,29,31-33,35-36,38-42,44-45,47-59H2,1-3H3/b19-16-,28-25-,30-27-,37-34-,46-43-/t60-/m0/s1	965.562	Triacylglycerol	TAG(20:0/20:1/20:4)	Tracylglycerol(20:0/20:1/20:4)	C63H112O6	O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCC/C=C\\CCCCCCCC)COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC	Tracylglycerol(60:5)	Tracylglycerol(20:0/20:1n9/20:4n6)	TAG(20:0/20:1n9/20:4n6)	TAG(20:0/20:1w9/20:4w6)	TG(60:5)	1-Arachidonyl-2-eicosenoyl-3-arachidonoyl-glycerol	VRTWSWFWQKBUDP-CGDBXZMRSA-N	TG(20:0/20:1n9/20:4n6)	TAG(60:5)	Triglyceride	Tracylglycerol(20:0/20:1w9/20:4w6)		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05419;	;metacyc	Triacylglycerols;	;formula	C63H112O6;	;pmid	18953024
chebi:109049				N-(1H-benzimidazol-2-yl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide		C23H20N4O3S	InChI=1S/C23H20N4O3S/c1-2-15-27(18-10-4-3-5-11-18)31(29,30)19-12-8-9-17(16-19)22(28)26-23-24-20-13-6-7-14-21(20)25-23/h2-14,16H,1,15H2,(H2,24,25,26,28)	432.497	C=CCN(C1=CC=CC=C1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=NC4=CC=CC=C4N3	GCKKMKDOAFFCMR-UHFFFAOYSA-N		chebi:35358		lincs	LSM-20447;	;formula	C23H20N4O3S
chebi:88258				sulfametrole		4-amino-N-(4-methoxy-1,2,5-thiadiazol-3-yl)benzene-1-sulfonamide	N1-(4-Methoxy-1,2,5-thiadiazol-3-yl)sulfanilamide	sulfametrol	sulfametrolum	C9H10N4O3S2	286.333	S(=O)(=O)(NC1=NSN=C1OC)C2=CC=C(N)C=C2	IZOYMGQQVNAMHS-UHFFFAOYSA-N	InChI=1S/C9H10N4O3S2/c1-16-9-8(11-17-12-9)13-18(14,15)7-4-2-6(10)3-5-7/h2-5H,10H2,1H3,(H,11,13)	sulfametrole		chebi:35618	chebi:87228		wikipedia	Sulfametrole;	;kegg	D08541;	;formula	C9H10N4O3S2;	;cas	32909-92-5;	;pmid	6996341	24257317	578421	7303713	6852761	6343878	7376686	3764627	92090	6999751	25830929	7281703;	;reaxys	813310
chebi:122461				N-[3-(dimethylamino)propyl]-2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]acetamide		InChI=1S/C20H32N4O4/c1-24(2)10-4-9-22-19(26)12-16-6-7-17(18(14-25)28-16)23-20(27)11-15-5-3-8-21-13-15/h3,5,8,13,16-18,25H,4,6-7,9-12,14H2,1-2H3,(H,22,26)(H,23,27)/t16-,17+,18-/m0/s1	392.493	IHGRXRHOBYYXJU-KSZLIROESA-N	C20H32N4O4	CN(C)CCCNC(=O)C[C@@H]1CC[C@H]([C@@H](O1)CO)NC(=O)CC2=CN=CC=C2				lincs	LSM-33904;	;formula	C20H32N4O4
chebi:108966				5-amino-4-(1H-benzimidazol-2-yl)-1-pentyl-2H-pyrrol-3-one		CCCCCN1CC(=O)C(=C1N)C2=NC3=CC=CC=C3N2	284.357	RTOVTWXWLCETFP-UHFFFAOYSA-N	C16H20N4O	InChI=1S/C16H20N4O/c1-2-3-6-9-20-10-13(21)14(15(20)17)16-18-11-7-4-5-8-12(11)19-16/h4-5,7-8H,2-3,6,9-10,17H2,1H3,(H,18,19)				lincs	LSM-20364;	;formula	C16H20N4O
chebi:111196				1-(2-chlorophenoxy)-3-(2-methyl-1-benzimidazolyl)-2-propanol		QSNHAWLIONBKPZ-UHFFFAOYSA-N	C17H17ClN2O2	316.783	InChI=1S/C17H17ClN2O2/c1-12-19-15-7-3-4-8-16(15)20(12)10-13(21)11-22-17-9-5-2-6-14(17)18/h2-9,13,21H,10-11H2,1H3	CC1=NC2=CC=CC=C2N1CC(COC3=CC=CC=C3Cl)O				lincs	LSM-22652;	;formula	C17H17ClN2O2
chebi:83822				non-proteinogenic L-alpha-amino acid		non-proteinogenic L-alpha-amino acids		chebi:83925	chebi:15705		formula	
chebi:16577		chebi:11902	chebi:1707	chebi:20232		3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid		3alpha,7alpha-Dihydroxy-5beta-cholestanoate	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C(O)=O	3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid	3alpha,7alpha-dihydroxy-5beta-cholestanoic acid	3alpha,7alpha-dihydroxy-5beta-cholestanic acid	ITZYGDKGRKKBSN-HKFUITGCSA-N	C27H46O4	434.65174	InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1	3alpha,7alpha-Dihydroxy-5beta-cholestanate		chebi:36835	chebi:35972		kegg	C04554;	;reaxys	5384167;	;formula	C27H46O4;	;lipid_maps_instance	LMST04030066
chebi:113629				1-cyclohexyl-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CNC)[C@@H](C)CO	HFFGMDRCIAVIES-TWOQFEAHSA-N	432.557	InChI=1S/C23H36N4O4/c1-15-13-27(16(2)14-28)22(29)18-10-7-11-19(21(18)31-20(15)12-24-3)26-23(30)25-17-8-5-4-6-9-17/h7,10-11,15-17,20,24,28H,4-6,8-9,12-14H2,1-3H3,(H2,25,26,30)/t15-,16-,20+/m0/s1	C23H36N4O4		chebi:35618		lincs	LSM-25061;	;formula	C23H36N4O4
chebi:80440				Delphinidin 3-glucoside 5-caffoyl-glucoside		IKPXCKVGTSPZDV-QHVGLBQHSA-O	InChI=1S/C36H36O20/c37-11-24-28(45)30(47)32(49)36(55-24)54-23-10-16-21(52-34(23)14-6-19(41)27(44)20(42)7-14)8-15(38)9-22(16)53-35-33(50)31(48)29(46)25(56-35)12-51-26(43)4-2-13-1-3-17(39)18(40)5-13/h1-10,24-25,28-33,35-37,45-50H,11-12H2,(H5-,38,39,40,41,42,43,44)/p+1/t24-,25-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1	C36H37O20	789.66700	OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O		chebi:71583		kegg	C16313;	;formula	C36H37O20
chebi:72201				phosphatidylserine O-38:4(1-)		C44H79NO9P	797.0731	PS O-38:4	phosphatidylserine(O-38:4)	PS(O-38:4)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C44H79NO9P
chebi:129324				N'-(2-aminophenyl)-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide		C43H58F3N5O6	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	InChI=1S/C43H58F3N5O6/c1-29-25-51(30(2)28-52)42(55)35-24-34(48-40(53)15-6-5-7-16-41(54)49-37-14-9-8-13-36(37)47)21-22-38(35)57-31(3)12-10-11-23-56-39(29)27-50(4)26-32-17-19-33(20-18-32)43(44,45)46/h8-9,13-14,17-22,24,29-31,39,52H,5-7,10-12,15-16,23,25-28,47H2,1-4H3,(H,48,53)(H,49,54)/t29-,30+,31+,39-/m0/s1	AWJKRLHTWHRSHK-FHIAQFFBSA-N	797.947		chebi:24995		lincs	LSM-40875;	;formula	C43H58F3N5O6
chebi:120913				(2-adamantylideneamino)thiourea		C11H17N3S	InChI=1S/C11H17N3S/c12-11(15)14-13-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2,(H3,12,14,15)/b13-10-	GTQQBRFIPRJNNW-RAXLEYEMSA-N	223.339	C1C2CC3CC1CC(C3=NNC(=S)N)C2				lincs	LSM-32356;	;formula	C11H17N3S
chebi:68627				poly(4-vinylbenzoic acid)		(C9H8O2)n				reaxys	9253007;	;formula	(C9H8O2)n
chebi:74664				(12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}	InChI=1S/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,32-34,38-40,44,55-56H,4,7,10,13,16-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5-,9-8-,12-11-,15-14-/t34-,38-,39-,40+,44-/m1/s1	all-cis-(omega-3)-tetracosatetraenoyl-CoA	C45H74N7O17P3S	1110.09200	LLJDAYKOCIXVML-LEAJHPDKSA-N	(12Z,15Z,18Z,21Z)-tetracosatetraenoyl-coenzyme A	C24:4(omega-3)-CoA	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:61910	chebi:51006		formula	C45H74N7O17P3S
chebi:75925				octadecanoate ester		stearic acid ester	alkyl octadecanoate	C(CCCCCCCCCC)CCCCCCC(=O)O*	283.470	stearate ester	C18H35O2R	octadecanoic acid ester	octadecanoate ester		chebi:35748		formula	C18H35O2R
chebi:108006				2-[6-(methoxymethyl)-4-oxo-1H-pyrimidin-2-yl]-1-(4-methylphenyl)guanidine		287.318	CC1=CC=C(C=C1)NC(=NC2=NC(=O)C=C(N2)COC)N	C14H17N5O2	InChI=1S/C14H17N5O2/c1-9-3-5-10(6-4-9)16-13(15)19-14-17-11(8-21-2)7-12(20)18-14/h3-7H,8H2,1-2H3,(H4,15,16,17,18,19,20)	TVVKLIKJOPJUQU-UHFFFAOYSA-N				lincs	LSM-19383;	;formula	C14H17N5O2
chebi:67186				1-deoxymethyl-3-dehydrosphinganine		C17H35NO	1-amino-2-heptadecanon	1-aminoheptadecan-2-one	269.46590	CCCCCCCCCCCCCCCC(=O)CN	MVSICBRQHSIVQP-UHFFFAOYSA-N	InChI=1S/C17H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18/h2-16,18H2,1H3				reaxys	2254748;	;formula	C17H35NO
chebi:30067				ammonium hexacyanoferrate(4-)		ammonium hexacyanidoferrate(4-)	ammonium hexacyanidoferrate(II)	C6H16FeN10	tetraammonium hexacyanoferrate	284.10364	(NH4)4[Fe(CN)6]	tetraammonium hexacyanidoferrate	[NH4+].[NH4+].[NH4+].[NH4+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N	ammonium ferrocyanide	InChI=1S/6CN.Fe.4H3N/c6*1-2;;;;;/h;;;;;;;4*1H3/q;;;;;;-4;;;;/p+4	ammonium hexacyanoferrate(4-)	MCPSSNGNEXEJSZ-UHFFFAOYSA-R				cas	14481-29-9;	;gmelin	46775;	;formula	C6H16FeN10
chebi:81659				3,5-Dichloro-2-methylmuconolactone		LQQCBKRSWIGKFK-UHFFFAOYSA-N	C7H6Cl2O4	225.02600	CC1=C(Cl)C(OC1=O)C(Cl)C(O)=O	InChI=1S/C7H6Cl2O4/c1-2-3(8)5(13-7(2)12)4(9)6(10)11/h4-5H,1H3,(H,10,11)		chebi:60692		kegg	C18308;	;formula	C7H6Cl2O4
chebi:7642				norwogonin		2-Phenyl-5,7,8-trihydroxy-4H-1-benzopyran-4-one	InChI=1S/C15H10O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-7,16,18-19H	ZFKKRRMUPBBYRS-UHFFFAOYSA-N	270.23690	Oc1cc(O)c2c(oc(cc2=O)-c2ccccc2)c1O	5,7,8-trihydroxy-2-phenyl-4H-chromen-4-one	Norwogonin	C15H10O5	5,7,8-Trihydroxyflavone				beilstein	272168;	;kegg	C10113;	;formula	C15H10O5;	;lipid_maps_instance	LMPK12111329;	;cas	4443-09-8;	;reaxys	272168;	;knapsack	C00001077;	;pmid	8117326	3281825	17252377	15563763	12494330
chebi:118192				N-[2-[(2S,5S,6R)-5-acetamido-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide		CC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CCNC(=O)C2CC2	GIRVAELHWNMQPN-AVGNSLFASA-N	284.352	InChI=1S/C14H24N2O4/c1-9(18)16-12-5-4-11(20-13(12)8-17)6-7-15-14(19)10-2-3-10/h10-13,17H,2-8H2,1H3,(H,15,19)(H,16,18)/t11-,12-,13-/m0/s1	C14H24N2O4				lincs	LSM-29641;	;formula	C14H24N2O4
chebi:106469				N-[(4S,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C23H38N4O6S	InChI=1S/C23H38N4O6S/c1-8-34(30,31)24-18-9-10-20-19(11-18)23(29)26(6)13-21(32-7)16(2)12-27(17(3)15-33-20)22(28)14-25(4)5/h9-11,16-17,21,24H,8,12-15H2,1-7H3/t16-,17-,21+/m0/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CN(C)C)C	498.638	DYVIHJNOYXUPHK-XGHQBKJUSA-N		chebi:24995		lincs	LSM-17828;	;formula	C23H38N4O6S
chebi:73768				5-aminomethyl-2-thiouridine		289.30800	NCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O	LOEDKMLIGFMQKR-JXOAFFINSA-N	InChI=1S/C10H15N3O5S/c11-1-4-2-13(10(19)12-8(4)17)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,1,3,11H2,(H,12,17,19)/t5-,6-,7-,9-/m1/s1	5-(aminomethyl)-1-(beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one	C10H15N3O5S				formula	C10H15N3O5S
chebi:4998				fenarimol		2,4'-dichloro-alpha(pyrimidin-5-yl)benzhydryl alcohol	Rimidin	(2-chlorophenyl)-alpha-(4-chlorophenyl)-5-pyrimidinemethanol	fenarimol	(+-)-2,4'-dichloro-alpha-(pyrimidin-5-yl)benzhydryl alcohol	(+-)-fenarimol	rac-(2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol	rac-(R)-(2-chlorophenyl)(4-chlorophenyl)(pyrimidin-5-yl)methanol	331.19600	(RS)-2,4'-dichloro-alpha-(pyrimidin-5-yl)benzhydryl alcohol	rac-fenarimol	Rubigan	C17H12Cl2N2O	alpha-(2-chlorophenyl)-alpha-(4-chlorophenyl)-5-pyrimidinemethanol	EL 222				wikipedia	Fenarimol;	;pesticides	fenarimol;	;kegg	C11226;	;hmdb	HMDB40599;	;formula	C17H12Cl2N2O;	;cas	60168-88-9;	;patent	US3887708	US3869456	US3818009;	;pmid	14700530	8637508	18372651	15866470	22955670	23664474	12146625;	;reaxys	5972869
chebi:86087				4beta,24S-dihydroxycholesterol		cholest-5-ene-3beta,4beta,24S-triol	InChI=1S/C27H46O3/c1-16(2)23(28)11-6-17(3)19-9-10-20-18-7-8-22-25(30)24(29)13-15-27(22,5)21(18)12-14-26(19,20)4/h8,16-21,23-25,28-30H,6-7,9-15H2,1-5H3/t17-,18+,19-,20+,21+,23+,24+,25-,26-,27-/m1/s1	IWXJGKGAPXGSCN-GCUSXLOISA-N	418.65230	C27H46O3	CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	(3beta,4beta,24S)-cholest-5-ene-3,4,24-triol	4beta,24S-dihydroxycholesterol		chebi:35348		pmid	12077124;	;formula	C27H46O3
chebi:106499				1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		462.583	CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)OC[C@@H]1C)C)OC)C	RPMIXOPEMBQBTD-WWMYMODYSA-N	InChI=1S/C24H38N4O5/c1-8-22(29)28-12-16(4)21(32-7)13-27(6)23(30)19-11-18(26-24(31)25-15(2)3)9-10-20(19)33-14-17(28)5/h9-11,15-17,21H,8,12-14H2,1-7H3,(H2,25,26,31)/t16-,17+,21+/m1/s1	C24H38N4O5		chebi:24995		lincs	LSM-17857;	;formula	C24H38N4O5
chebi:126049				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methylbenzenesulfonamide		InChI=1S/C30H37N3O5S/c1-21-10-13-26(14-11-21)39(36,37)31-25-12-15-28-27(16-25)30(35)33(23(3)20-34)17-22(2)29(38-28)19-32(4)18-24-8-6-5-7-9-24/h5-16,22-23,29,31,34H,17-20H2,1-4H3/t22-,23+,29-/m1/s1	551.699	CRQBJZYLFKMVFS-RLPNJSHFSA-N	C30H37N3O5S	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO		chebi:35358		lincs	LSM-37616;	;formula	C30H37N3O5S
chebi:32380				cis-4-decenoic acid		XKZKQTCECFWKBN-SREVYHEPSA-N	Dec-4c-ensaeure	(Z)-4-decenoic acid	4-decenoic acid	InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/b7-6-	cis-obtusilic acid	CCCCC\\C=C/CCC(O)=O	Z-4-decenoic acid	cis-Delta(4)-decenoic acid	(4Z)-dec-4-enoic acid	dec-4c-enoic acid	C10H18O2	C10:1 (n-6)	cis-Decen-4-saeure	10:1 (n-6)	170.24870		chebi:36003		cas	505-90-8;	;formula	C10H18O2;	;lipid_maps_instance	LMFA01030199;	;beilstein	1722691;	;reaxys	1722691;	;pmid	11486898
chebi:123099				N-[(1R,3R,4aR,9aS)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5CC5	C23H30N2O5	InChI=1S/C23H30N2O5/c26-12-20-22-18(9-16(29-20)10-21(27)24-11-13-4-5-13)17-8-15(6-7-19(17)30-22)25-23(28)14-2-1-3-14/h6-8,13-14,16,18,20,22,26H,1-5,9-12H2,(H,24,27)(H,25,28)/t16-,18-,20-,22+/m1/s1	RVCZJXOSFIZTQF-ZLLBNUPZSA-N	414.496				lincs	LSM-34542;	;formula	C23H30N2O5
chebi:82979				1-(4-\{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy\}phenyl)-4-isopropylpiperazine		CC(C)N1CCN(CC1)c1ccc(OCC2COC(Cn3cncn3)(O2)c2ccc(Cl)cc2Cl)cc1	C26H31Cl2N5O3	InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3	BLSQLHNBWJLIBQ-UHFFFAOYSA-N	532.46200	1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine		chebi:35618	chebi:23697		formula	C26H31Cl2N5O3
chebi:7285				N-(D-glucopyranosyl)nicotinic acid		CRXJVFIHZPTDKA-YBTJCZCISA-O	3-carboxy-1-D-glucopyranosylpyridinium	InChI=1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/p+1/t7-,8-,9+,10-,11?/m1/s1	C12H16NO7	OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C(O)=O	286.25798				formula	C12H16NO7
chebi:86459				(R)-lipoyl-GMP		InChI=1S/C18H26N5O9PS2/c19-18-21-15-12(16(27)22-18)20-8-23(15)17-14(26)13(25)10(31-17)7-30-33(28,29)32-11(24)4-2-1-3-9-5-6-34-35-9/h8-10,13-14,17,25-26H,1-7H2,(H,28,29)(H3,19,21,22,27)/t9-,10-,13-,14-,17-/m1/s1	(R)-lipoyl adenylate	551.53100	CBFBRENOWPXOON-GDHWZLSQSA-N	C18H26N5O9PS2	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OC(=O)CCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O	5'-O-[({5-[(3R)-1,2-dithiolan-3-yl]pentanoyl}oxy)(hydroxy)phosphoryl]guanosine		chebi:37021		pmid	11382754;	;formula	C18H26N5O9PS2
chebi:105169				2-phenoxybenzoic acid [2-oxo-2-(propan-2-ylamino)ethyl] ester		C18H19NO4	LIVNCTKXZFUZPF-UHFFFAOYSA-N	CC(C)NC(=O)COC(=O)C1=CC=CC=C1OC2=CC=CC=C2	313.348	InChI=1S/C18H19NO4/c1-13(2)19-17(20)12-22-18(21)15-10-6-7-11-16(15)23-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,19,20)		chebi:35618		lincs	LSM-16532;	;formula	C18H19NO4
chebi:118848				N-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-1-phenylmethanesulfonamide		MDKMCQYBVAECJP-QLFBSQMISA-N	InChI=1S/C15H24N2O4S/c16-9-8-13-6-7-14(15(10-18)21-13)17-22(19,20)11-12-4-2-1-3-5-12/h1-5,13-15,17-18H,6-11,16H2/t13-,14+,15-/m1/s1	C15H24N2O4S	328.429	C1C[C@@H]([C@H](O[C@H]1CCN)CO)NS(=O)(=O)CC2=CC=CC=C2				lincs	LSM-30297;	;formula	C15H24N2O4S
chebi:124575				N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		InChI=1S/C28H41F3N4O5/c1-18-15-35(19(2)17-36)26(38)14-20-13-22(32-25(37)11-12-28(29,30)31)9-10-23(20)40-24(18)16-34(3)27(39)33-21-7-5-4-6-8-21/h9-10,13,18-19,21,24,36H,4-8,11-12,14-17H2,1-3H3,(H,32,37)(H,33,39)/t18-,19-,24+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	570.645	SIYNSFWIVHCLGM-AXHZCLLHSA-N	C28H41F3N4O5				lincs	LSM-36017;	;formula	C28H41F3N4O5
chebi:79495				N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)-2,2,2-trifluoroacetamide		InChI=1S/C15H8F3NO3/c16-15(17,18)14(21)19-8-5-6-10-9-3-1-2-4-11(9)13(20)22-12(10)7-8/h1-7H,(H,19,21)	FC(F)(F)C(=O)Nc1ccc2c(c1)oc(=O)c1ccccc21	C15H8F3NO3	307.22410	PJDQXNCTFJWTFY-UHFFFAOYSA-N				kegg	C14971;	;formula	C15H8F3NO3
chebi:69850				citroside B		InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1	(1R,5S)-5-Hydroxy-1,3,3-trimethyl-2-(3-oxo-1-buten-1-ylidene)cyclohexyl beta-D-glucopyranoside	CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	XTODSGVDHGMKSN-SIEIHWOKSA-N	C19H30O8	386.43670				pmid	21561060;	;formula	C19H30O8
chebi:12427				N,N'-diacetylchitobiosyldiphosphodolichol		(C5H8)nC36H64N2O17P2	N,N'-Diacetylchitobiosyldiphosphodolichol		chebi:18341		kegg	G00002	C04537;	;formula	(C5H8)nC36H64N2O17P2
chebi:33030				tetracarbonylchromium		[O]#C[Cr](C#[O])(C#[O])C#[O]	Cr(CO)4	164.03650	SDRFORYLNWLITI-UHFFFAOYSA-N	C4CrO4	[Cr(CO)4]	tetracarbonylchromium	InChI=1S/4CO.Cr/c4*1-2;	tetracarbonylchromium(0)				cas	56110-59-9;	;gmelin	3160;	;formula	C4CrO4
chebi:99202				N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide		C34H34N4O6	COTLGVLRTBZUTQ-XOPMNVLASA-N	CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@@H](CC[C@@H](O4)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6)N(C3=O)C	594.658	InChI=1S/C34H34N4O6/c1-21-16-28(37-44-21)33(40)36-25-12-15-30-27(17-25)34(41)38(2)29-14-13-26(43-31(29)20-42-30)18-32(39)35-19-22-8-10-24(11-9-22)23-6-4-3-5-7-23/h3-12,15-17,26,29,31H,13-14,18-20H2,1-2H3,(H,35,39)(H,36,40)/t26-,29-,31-/m1/s1				lincs	LSM-10581;	;formula	C34H34N4O6
chebi:62485				alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc		blood group A antigen type 1	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-13(29-8(2)34)19(40)16(37)10(4-31)46-26)18(39)12(6-33)47-28(24)48-22-14(30-9(3)35)25(43)45-11(5-32)17(22)38/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21-,22+,23-,24+,25+,26+,27-,28-/m0/s1	OEMMSBBXHGIOBY-OTKPJKPSSA-N	GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	C28H48N2O20	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc	GalNAca1-3(Fuca1-2)Galb1-3GlcNAcb	GalNAcalpha1,3(Fucalpha1,2)Galbeta1,3GlcNAcbeta	732.68210		chebi:62451		pmid	7800218	24749871	19443021	2136356	25568069;	;formula	C28H48N2O20
chebi:111261				2-[(dimethylamino)methyl]-4-methyl-6-(1-methylcyclohexyl)phenol		CC1=CC(=C(C(=C1)C2(CCCCC2)C)O)CN(C)C	261.403	MNMBYGSLWJITRQ-UHFFFAOYSA-N	InChI=1S/C17H27NO/c1-13-10-14(12-18(3)4)16(19)15(11-13)17(2)8-6-5-7-9-17/h10-11,19H,5-9,12H2,1-4H3	C17H27NO				lincs	LSM-22717;	;formula	C17H27NO
chebi:75163		chebi:75181		1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		1,2-di-(9Z)-octadecenoyl-sn-glycero-3-phosphoglycerol(1-)	1,2-dioleoyl-sn-glycero-3-phosphoglycerol(1-)	PG(18:1(omega-9)/18:1(omega-9))(1-)	(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl (2S)-2,3-dihydroxypropyl phosphate	C42H78O10P	1,2-dioleoyl-sn-3-phosphatidylglycerol(1-)	774.03650	1,2-di-(9Z)-octadecenoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC	InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/p-1/b19-17-,20-18-/t39-,40+/m0/s1	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)	DSNRWDQKZIEDDB-SQYFZQSCSA-M		chebi:75200	chebi:64716		formula	C42H78O10P
chebi:70142				Agminoside E		InChI=1S/C77H120O42/c1-14-29-50(30-27-25-23-21-19-17-15-16-18-20-22-24-26-28-31-97-33-56(72(95)96)102-42(6)83)110-74-65(118-76-69(108-48(12)89)66(105-45(9)86)62(103-43(7)84)53(113-76)35-99-39(3)80)60(94)61(51(32-78)111-74)116-75-70(109-49(13)90)68(107-47(11)88)64(55(115-75)37-101-41(5)82)117-77-71(119-73-59(93)58(92)57(91)52(112-73)34-98-38(2)79)67(106-46(10)87)63(104-44(8)85)54(114-77)36-100-40(4)81/h50-71,73-78,91-94H,14-37H2,1-13H3,(H,95,96)/t50-,51-,52-,53-,54-,55-,56-,57-,58+,59-,60+,61-,62-,63-,64-,65-,66+,67+,68+,69-,70-,71-,73+,74-,75+,76+,77+/m1/s1	DXDVXLLFEFFVGF-XVHRNKFMSA-N	[H][C@@]1(O[C@@H]2O[C@H](COC(C)=O)[C@@]([H])(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3([H])O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](CO)O[C@@H](O[C@H](CCC)CCCCCCCCCCCCCCCCOC[C@@H](OC(C)=O)C(O)=O)[C@]([H])(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1O	C77H120O42	1717.75150				pmid	21087018;	;formula	C77H120O42
chebi:102715				1-[(5R,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea		MGTDWSJKTZULMI-KCYKTTMJSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	C26H33FN4O5	InChI=1S/C26H33FN4O5/c1-16-13-31(18(3)32)17(2)15-36-23-12-21(29-26(34)28-20-8-6-7-19(27)11-20)9-10-22(23)25(33)30(4)14-24(16)35-5/h6-12,16-17,24H,13-15H2,1-5H3,(H2,28,29,34)/t16-,17+,24+/m1/s1	500.563		chebi:24995		lincs	LSM-14062;	;formula	C26H33FN4O5
chebi:95383				(2S,3R,4S)-1-[2-(dimethylamino)-1-oxoethyl]-4-(hydroxymethyl)-3-[4-[2-(3-pyridinyl)ethynyl]phenyl]-2-azetidinecarbonitrile		VMSOXHKZIPRGST-KCZVDYSFSA-N	InChI=1S/C22H22N4O2/c1-25(2)14-21(28)26-19(12-23)22(20(26)15-27)18-9-7-16(8-10-18)5-6-17-4-3-11-24-13-17/h3-4,7-11,13,19-20,22,27H,14-15H2,1-2H3/t19-,20-,22-/m1/s1	C22H22N4O2	374.437	CN(C)CC(=O)N1[C@@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C#CC3=CN=CC=C3)CO				lincs	LSM-6762;	;formula	C22H22N4O2
chebi:30713				trichloridoselenidomolybdenum		[MoCl3Se]	Se=MoCl3	281.25810	ALMSDFXBBAUJSD-UHFFFAOYSA-K	trichloridoselenidomolybdenum	InChI=1S/3ClH.Mo.Se/h3*1H;;/q;;;+3;/p-3	Cl[Mo](Cl)(Cl)=[Se]	trichloridoselenidomolybdenum(V)	Cl3MoSe				molbase	1395;	;formula	Cl3MoSe
chebi:77442				dextrobupivacaine hydrochloride (anhydrous)		InChI=1S/C18H28N2O.ClH/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H/t16-;/m1./s1	Cl.CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	(+)-Bupicaine HCl	(+)-Bupicaine hydrochloride	(2R)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride	dextrobupivacaine hydrochloride	(R)-bupivacaine hydrochloride	dextrobupivacaine monohydrochloride	SIEYLFHKZGLBNX-PKLMIRHRSA-N	(R)-(+)-bupivacaine hydrochloride	324.88900	C18H29ClN2O	(2R)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium chloride		chebi:77441		cas	27262-46-0;	;reaxys	8879952;	;formula	C18H29ClN2O
chebi:53611				O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-threonine		[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](OC(C)[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	NeuAc(alpha->6)GalNAc(alpha1->O)Thr	C23H39N3O16	InChI=1S/C23H39N3O16/c1-7(13(24)20(35)36)40-21-15(26-9(3)29)18(34)17(33)12(41-21)6-39-23(22(37)38)4-10(30)14(25-8(2)28)19(42-23)16(32)11(31)5-27/h7,10-19,21,27,30-34H,4-6,24H2,1-3H3,(H,25,28)(H,26,29)(H,35,36)(H,37,38)/t7?,10-,11+,12+,13-,14+,15+,16+,17-,18+,19+,21-,23+/m0/s1	O-[(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-nonulopyranosylonic acid)-(2->6)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl]-L-threonine	613.56630	ZHUSSJABBZXUFL-ZVYXXJCASA-N		chebi:83822		formula	C23H39N3O16
chebi:79119				icos#16		FVKMIXWYNVQFGG-DZBFJFRRSA-N	C25H35NO7	10-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-decanoic acid	InChI=1S/C25H35NO7/c1-17-22(33-24(30)19-16-26-20-12-9-8-11-18(19)20)15-21(27)25(32-17)31-14-10-6-4-2-3-5-7-13-23(28)29/h8-9,11-12,16-17,21-22,25-27H,2-7,10,13-15H2,1H3,(H,28,29)/t17-,21+,22+,25+/m0/s1	461.54790	10-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}decanoic acid	C[C@@H]1O[C@@H](OCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12		chebi:79024	chebi:25384		smid	icos%2316%0D;	;cas	1355683-15-6;	;pmid	22239548;	;formula	C25H35NO7;	;reaxys	22233471
chebi:128506				1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		KYHZFTDIMWCHFE-PHVLTXCSSA-N	561.673	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO	C31H39N5O5	InChI=1S/C31H39N5O5/c1-19(2)32-30(39)33-23-13-14-27-25(15-23)29(38)36(21(4)18-37)16-20(3)28(41-27)17-35(5)31(40)34-26-12-8-10-22-9-6-7-11-24(22)26/h6-15,19-21,28,37H,16-18H2,1-5H3,(H,34,40)(H2,32,33,39)/t20-,21+,28-/m1/s1				lincs	LSM-40060;	;formula	C31H39N5O5
chebi:126477				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		548.502	HSZCUBFTTZDVGX-UYPAYLBCSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	InChI=1S/C28H35Cl2N3O4/c1-17-13-33(18(2)16-34)27(35)12-21-11-22(31-28(36)20-5-6-20)7-9-25(21)37-26(17)15-32(3)14-19-4-8-23(29)24(30)10-19/h4,7-11,17-18,20,26,34H,5-6,12-16H2,1-3H3,(H,31,36)/t17-,18-,26-/m1/s1	C28H35Cl2N3O4		chebi:23697		lincs	LSM-38041;	;formula	C28H35Cl2N3O4
chebi:92875				5-(2-chloroethyl)-4-methylthiazole		C6H8ClNS	InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3	PCLITLDOTJTVDJ-UHFFFAOYSA-N	CC1=C(SC=N1)CCCl	161.654				lincs	LSM-3110;	;formula	C6H8ClNS
chebi:31521		chebi:74488		doxifluridine		5-fluoro-5'-deoxyuridine	5'-dFUrd	Ro 21-9738	5'-DFUR	Doxifluridine	1-(beta-D-5-desoxyribofuranoxyl)-5-fluoruracil	246.19240	Ro 219738	InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1	5'-Dfur	C9H11FN2O5	C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O	5'-deoxy-5-fluorouridine	doxifluridine	Furtulon	ZWAOHEXOSAUJHY-ZIYNGMLESA-N	doxifluridinum	doxifluridina		chebi:74494		lincs	LSM-6359;	;kegg	D01309	C12739;	;hmdb	HMDB60406;	;formula	246.19240	C9H11FN2O5;	;cas	3094-09-5;	;patent	US4071680;	;reaxys	890191;	;pmid	23564503	3020904	2947416	19101214	21234714
chebi:26057				phosphoglycosphingolipid		glycophosphosphingolipids	phosphoglycosphingolipids		chebi:24397	chebi:35786		formula	
chebi:121402				1-(2-furanyl)-N-[[1-[(4-methylphenyl)sulfonylmethyl]-5-tetrazolyl]methyl]-N-(thiophen-2-ylmethyl)methanamine		C20H21N5O3S2	CC1=CC=C(C=C1)S(=O)(=O)CN2C(=NN=N2)CN(CC3=CC=CO3)CC4=CC=CS4	InChI=1S/C20H21N5O3S2/c1-16-6-8-19(9-7-16)30(26,27)15-25-20(21-22-23-25)14-24(12-17-4-2-10-28-17)13-18-5-3-11-29-18/h2-11H,12-15H2,1H3	443.545	VTCCIEMEGJFJRC-UHFFFAOYSA-N				lincs	LSM-32845;	;formula	C20H21N5O3S2
chebi:93806				2-(2-ethyl-3H-benzofuran-2-yl)-4,5-dihydro-1H-imidazole		C13H16N2O	InChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)	216.279	CCC1(CC2=CC=CC=C2O1)C3=NCCN3	RATZLMXRALDSJW-UHFFFAOYSA-N				lincs	LSM-4331;	;formula	C13H16N2O
chebi:90451				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d20:1)(2-)		C69H115N4O39R	1624.658	[C@@]1(O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@@H]5O[C@@H]([C@@H]([C@@H]([C@H]5O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)CO)NC(C)=O)(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O	ganglioside GD1a(d20:1)(2-)	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylicosasphing-4-enine(2-)	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyleicosasphing-4-enine	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(d20:1)(2-)	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylicosasphingosine(2-)		chebi:82637		pmid	6747465;	;formula	C69H115N4O39R
chebi:128416				(6S,7S,8R)-N-(2-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(3-pyridinyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C25H23FN4O3	InChI=1S/C25H23FN4O3/c26-19-5-1-2-6-20(19)28-25(33)29-13-21-24(22(15-31)30(21)23(32)14-29)17-9-7-16(8-10-17)18-4-3-11-27-12-18/h1-12,21-22,24,31H,13-15H2,(H,28,33)/t21-,22+,24+/m1/s1	446.474	C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=CC=C3F)CO)C4=CC=C(C=C4)C5=CN=CC=C5	DYGXIGZWPPRTRB-GPXNEJASSA-N				lincs	LSM-39971;	;formula	C25H23FN4O3
chebi:72067				phosphatidylserine 36:3(1-)		phosphatidylserine(36:3)	PS(36:3)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	C42H75NO10P	785.0194	PS 36:3		chebi:57262		formula	C42H75NO10P
chebi:125295				LSM-36766		C[C@H]1CC=CC[C@H](C(=O)N2CCC[C@H]2CNC1=O)CC(=O)NCC3=CC=C(C=C3)Cl	InChI=1S/C23H30ClN3O3/c1-16-5-2-3-6-18(13-21(28)25-14-17-8-10-19(24)11-9-17)23(30)27-12-4-7-20(27)15-26-22(16)29/h2-3,8-11,16,18,20H,4-7,12-15H2,1H3,(H,25,28)(H,26,29)/t16-,18-,20-/m0/s1	C23H30ClN3O3	431.956	JZSLOJVWMSSHIL-QRFRQXIXSA-N		chebi:24995		lincs	LSM-36766;	;formula	C23H30ClN3O3
chebi:93523				3-oxo-2-phenyl-1,2-benzothiazole-6-carbonitrile		252.293	InChI=1S/C14H8N2OS/c15-9-10-6-7-12-13(8-10)18-16(14(12)17)11-4-2-1-3-5-11/h1-8H	QIHNZKHMYIYHED-UHFFFAOYSA-N	C14H8N2OS	C1=CC=C(C=C1)N2C(=O)C3=C(S2)C=C(C=C3)C#N				lincs	LSM-3950;	;formula	C14H8N2OS
chebi:86170				1-eicosanoyl-2-[(11Z)-octadecenoyl]-sn-glycero-3-phosphocholine		PC(20:0/18:1w7)	PC(20:0/18:1(11Z))	Phosphatidylcholine(20:0/18:1)	(2R)-3-(icosanoyloxy)-2-{[(11Z)-octadec-11-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	GPCho(20:0/18:1n7)	Phosphatidylcholine(20:0/18:1w7)	PC(20:0/18:1n7)	PC(20:0/18:1)	GPCho(20:0/18:1w7)	InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h17,19,44H,6-16,18,20-43H2,1-5H3/b19-17-/t44-/m1/s1	Phosphatidylcholine(20:0/18:1n7)	816.18250	C46H90NO8P	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\\C=C/CCCCCC	GPCho(20:0/18:1)	1-Arachidonyl-2-vaccenoyl-sn-glycero-3-phosphocholine	FFUSYBVVEOYOMV-VPMPJQFESA-N		chebi:66860		hmdb	HMDB08268;	;formula	C46H90NO8P;	;lipid_maps_instance	LMGP01011005
chebi:28767		chebi:1080	chebi:19557		2-deoxy-D-ribose 1,5-bisphosphate		2-deoxy-D-erythro-pentofuranose 1,5-bis(dihydrogen phosphate)	O[C@H]1CC(O[C@@H]1COP(O)(O)=O)OP(O)(O)=O	2-deoxy-1,5-di-O-phosphono-D-erythro-pentofuranose	2-Deoxy-D-ribose 1,5-bisphosphate	InChI=1S/C5H12O10P2/c6-3-1-5(15-17(10,11)12)14-4(3)2-13-16(7,8)9/h3-6H,1-2H2,(H2,7,8,9)(H2,10,11,12)/t3-,4+,5?/m0/s1	294.09030	C5H12O10P2	GBXLSZYXQQKEER-PYHARJCCSA-N				kegg	C04175;	;formula	C5H12O10P2
chebi:9704				tridihexethyl iodide		3-cyclohexyl-N,N,N-triethyl-3-hydroxy-3-phenylpropan-1-aminium iodide	C21H36NO.I	[I-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1	VFEDLMLHAGASHB-UHFFFAOYSA-M	InChI=1S/C21H36NO.HI/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1	3-Diethylamino-1-phenyl-1-cyclohexyl-1-propanol ethiodide	ioduro de tridihexetilo	alpha-(2-Diethylaminoethyl)-alpha-phenylcyclohexanemethanol ethiodide	tridihexethyli iodidum	1-Cyclohexyl-3-diethylamino-1-phenyl-1-propanol ethiodide	iodure de tridihexethyl	Tridihexethyl iodide	Propethonum iodide	(3-Cyclohexyl-3-hydroxy-3-phenylpropyl)triethylammonium iodide	Trihexethyl iodide	tridihexethyl iodide	445.42115	3-Diethylamino-1-cyclohexyl-1-phenyl-1-propanol ethiodide				beilstein	3802106;	;kegg	C07862;	;formula	C21H36NO.I;	;drugbank	DB00505;	;cas	125-99-5;	;patent	US2913494
chebi:87710				(3E)-tetradecenoyl-CoA(4-)		InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h13-14,22-24,28-30,34,45-46H,4-12,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b14-13+/t24-,28-,29-,30+,34-/m1/s1	971.845	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C/C=C/CCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	(3E)-tetradecenoyl-CoA	SSOCUKXLUZQJHU-CTFJFIKLSA-J	(3E)-tetradecenoyl-coenzyme A(4-)	C35H56N7O17P3S	trans-3-tetradecenoyl-coenzyme A(4-)		chebi:83139	chebi:77331	chebi:58521		formula	C35H56N7O17P3S
chebi:80514				5-Methyl-3-oxo-4-hexenoyl-CoA		C28H44N7O18P3S	891.67100	ZFKZVSUJTDSJEY-AXEMQUGESA-N	InChI=1S/C28H44N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,17,21-23,27,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,21-,22-,23?,27-/m1/s1	CC(C)=CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12				kegg	C16471;	;formula	C28H44N7O18P3S
chebi:123647				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C	594.765	C29H46N4O7S	InChI=1S/C29H46N4O7S/c1-19-16-33(20(2)18-34)29(35)25-15-24(31(6)7)12-13-26(25)39-21(3)11-9-10-14-38-27(19)17-32(8)41(36,37)28-22(4)30-40-23(28)5/h12-13,15,19-21,27,34H,9-11,14,16-18H2,1-8H3/t19-,20-,21+,27+/m0/s1	PQVSIMSGGSSCRI-FRUANSSVSA-N		chebi:24995		lincs	LSM-35089;	;formula	C29H46N4O7S
chebi:78374				trisodium guanosine 5'-[beta,gamma-imido]triphosphate		GMP-PNP.Na3	trisodium hydrogen 5'-O-({[(phosphonatoamino)phosphinato]oxy}phosphinato)guanosine	GppNHp.Na3	sodium hydrogen 5'-O-({[(phosphonatoamino)phosphinato]oxy}phosphinato)guanosine (3:1:1)	C10H14N6Na3O13P3	588.14120	GppNHp	[H+].[Na+].[Na+].[Na+].Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)NP([O-])([O-])=O)[C@@H](O)[C@H]1O	InChI=1S/C10H17N6O13P3.3Na/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22;;;/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24);;;/q;3*+1/p-3/t3-,5-,6-,9-;;;/m1.../s1	QGJNRMUNXAROIT-CYCLDIHTSA-K				reaxys	8381947;	;formula	C10H14N6Na3O13P3
chebi:86098				(25R)-3beta-hydroxycholest-5-en-26-oate		(25R)-3beta-hydroxycholest-5-en-26-oate	C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/p-1/t17-,18-,20+,21+,22-,23+,24+,26+,27-/m1/s1	C27H43O3	WVXOMPRLWLXFAP-KQOPCUSDSA-M	415.62910	(25R)-3beta-hydroxy-5-cholestenoate		chebi:84146		formula	C27H43O3
chebi:67741				(6Z)-neomanoalide		C\\C(CCC1=C(C)CCCC1(C)C)=C/CC\\C(CO)=C\\C[C@H]1OC(=O)C=C1CO	C25H38O4	402.56680	InChI=1S/C25H38O4/c1-18(10-12-22-19(2)8-6-14-25(22,3)4)7-5-9-20(16-26)11-13-23-21(17-27)15-24(28)29-23/h7,11,15,23,26-27H,5-6,8-10,12-14,16-17H2,1-4H3/b18-7+,20-11-/t23-/m1/s1	VOZHIXNCTBMKNV-JTASSXHHSA-N	(2R)-3-(hydroxymethyl)-2-[(2Z,6E)-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-2H-furan-5-one		chebi:49193		pmid	21548579;	;formula	C25H38O4
chebi:80907				Sweroside		OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCOC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O	358.34050	InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1	VSJGJMKGNMDJCI-ZASXJUAOSA-N	C16H22O9				cas	14215-86-2;	;kegg	C17071;	;formula	C16H22O9
chebi:36456				homoisocitrate(1-)		InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-1	OEJZZCGRGVFWHK-UHFFFAOYSA-M	dihydrogen 1-hydroxybutane-1,2,4-tricarboxylate	205.14216	dihydrogen homoisocitrate	C7H9O7	[H+].[H+].OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O		chebi:36299		formula	C7H9O7
chebi:95993				3-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		DGMJKRBCRMVRNT-OHUGHZGNSA-N	InChI=1S/C28H34FN3O4/c1-18(2)8-6-9-21-12-24-26(30-14-21)36-25(19(3)15-32(28(24)35)20(4)17-33)16-31(5)27(34)22-10-7-11-23(29)13-22/h7,10-14,18-20,25,33H,8,15-17H2,1-5H3/t19-,20+,25-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)C3=CC(=CC=C3)F)[C@@H](C)CO	495.587	C28H34FN3O4				lincs	LSM-7372;	;formula	C28H34FN3O4
chebi:72993				cardiolipin 56:2(2-)		C13H16O17P2R4	CL 56:2		chebi:62237		pmid	19656950;	;formula	C13H16O17P2R4
chebi:44082				(3R)-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl]-2,2-dimethyl-1,4-thiazepane-3-carboxamide		C15H22N2O5S2	[H]ON([H])C(=O)[C@@]1([H])N(C([H])([H])C([H])([H])C([H])([H])SC1(C([H])([H])[H])C([H])([H])[H])S(=O)(=O)c1c([H])c([H])c(OC([H])([H])[H])c([H])c1[H]	374.47766	InChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m1/s1	CYYCSKFJEOSZTF-CYBMUJFWSA-N	N-HYDROXY-4-[(4-METHOXYLPHENYL)SULFONYL]-2,2-DIMETHYL-HEXAHYDRO-1,4-THIAZEPINE-3(S)-CARBOXAMIDE	(3R)-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl]-2,2-dimethyl-1,4-thiazepane-3-carboxamide		chebi:24650		pdbechem	MM3;	;formula	C15H22N2O5S2
chebi:90699				strychnine hydrochloride		Strychnine, monohydrochloride	InChI=1S/C21H22N2O2.ClH/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;/h1-5,13,16-17,19-20H,6-11H2;1H/t13-,16-,17-,19-,20-,21+;/m0./s1	Strychnidin-10-one, monohydrochloride	Strychnine HCl	C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC=CC6)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H].Cl	370.873	VLXYTKMPCOQKEM-ZEYGOCRCSA-N	10-oxostrychnidin-19-ium chloride	strychnidin-10-one hydrochloride	C21H23ClN2O2				wikipedia	Strychnine;	;cas	1421-86-9;	;reaxys	4927442;	;formula	C21H23ClN2O2
chebi:100304				3-methoxy-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		559.697	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4	C33H41N3O5	OXAYHDRNXZXDOZ-MKGJDZFWSA-N	InChI=1S/C33H41N3O5/c1-23-20-36(17-16-25-10-7-6-8-11-25)24(2)22-41-30-15-14-27(19-29(30)33(38)35(3)21-31(23)40-5)34-32(37)26-12-9-13-28(18-26)39-4/h6-15,18-19,23-24,31H,16-17,20-22H2,1-5H3,(H,34,37)/t23-,24-,31-/m0/s1		chebi:24995		lincs	LSM-11679;	;formula	C33H41N3O5
chebi:72794				11-HDoHE		344.48770	CC\\C=C/C\\C=C/C\\C=C/CC(O)\\C=C\\C=C/C\\C=C/CCC(O)=O	(+-)-11-hydroxy-4Z,7Z,9E,13Z,16Z,19Z-docosahexaenoic acid	11-hydroxy DHA	(4Z,7Z,9E,13Z,16Z,19Z)-11-hydroxydocosa-4,7,9,13,16,19-hexaenoic acid	C22H32O3	InChI=1S/C22H32O3/c1-2-3-4-5-6-7-9-12-15-18-21(23)19-16-13-10-8-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+	LTERDCBCHFKFRI-BGKMTWLOSA-N	(+-)-11-HDoHE		chebi:72790		reaxys	14554717;	;formula	C22H32O3;	;lipid_maps_instance	LMFA04000028
chebi:115488				N,N-dimethyl-3-[(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)thio]-1-propanamine		C18H23N3S	AZYBPQSWPOOMFP-UHFFFAOYSA-N	CN(C)CCCSC1=NC(=NC2=C1CCC2)C3=CC=CC=C3	313.462	InChI=1S/C18H23N3S/c1-21(2)12-7-13-22-18-15-10-6-11-16(15)19-17(20-18)14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13H2,1-2H3		chebi:35683		lincs	LSM-26945;	;formula	C18H23N3S
chebi:121869				1-[2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-4-nitropyrazole		RGVUIROFBRJIRY-UHFFFAOYSA-N	CC1=C(C(=NN1CCC2=CC=C(C=C2)OC)C)[N+](=O)[O-]	275.304	C14H17N3O3	InChI=1S/C14H17N3O3/c1-10-14(17(18)19)11(2)16(15-10)9-8-12-4-6-13(20-3)7-5-12/h4-7H,8-9H2,1-3H3		chebi:51683		lincs	LSM-33312;	;formula	C14H17N3O3
chebi:32612				isoleucinate		isoleucinate	rel-(2R,3R)-2-amino-3-methylpentanoate	isoleucine anion	ile(-)		chebi:33558		formula	;	;gmelin	101585
chebi:99035				N-[(2R,4aR,12aS)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		InChI=1S/C30H35N3O8/c1-33-23-5-4-21(14-28(34)31-15-18-2-6-25-26(12-18)40-17-39-25)41-27(23)16-38-24-7-3-20(13-22(24)30(33)36)32-29(35)19-8-10-37-11-9-19/h2-3,6-7,12-13,19,21,23,27H,4-5,8-11,14-17H2,1H3,(H,31,34)(H,32,35)/t21-,23-,27-/m1/s1	JZWHDUCFLDKMHA-WHCXKFMVSA-N	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NCC5=CC6=C(C=C5)OCO6	C30H35N3O8	565.615				lincs	LSM-10414;	;formula	C30H35N3O8
chebi:83456				N(4)-acetylsulfadimethoxine		N-{4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]phenyl}acetamide	N(4)-Acetylsulfadimethoxine	DQWIIKBKAIPUPY-UHFFFAOYSA-N	COc1cc(OC)nc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)n1	4-acetylamino-N-(4,6-dimethoxy-pyrimidin-2-yl)-benzenesulfonamide	InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)	352.36600	C14H16N4O5S		chebi:35358	chebi:22160		cas	24341-30-8;	;reaxys	346862;	;formula	C14H16N4O5S
chebi:90006				N-[(15Z)-3-hydroxytetracos-15-enoyl]sphingosine-1-phosphocholine		C(C/C=C\\CCCCCCCC)CCCCCCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\\C=C\\CCCCCCCCCCCCC)O)O	IOOMOQUTKQGEFH-BSZNTFKYSA-N	C24:1-OH Sphingomyelin	(2S,3R,4E)-3-hydroxy-2-{[(15Z)-3-hydroxytetracos-15-enoyl]amino}octadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	hydroxysphingomyeline C24:1	SM(d18:1/24:1(15Z)(OH))	829.226	C47H93N2O7P	N-[(15Z)-3-hydroxytetracos-15-enoyl]sphing-4-enine-1-phosphocholine	InChI=1S/C47H93N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-44(50)42-47(52)48-45(43-56-57(53,54)55-41-40-49(3,4)5)46(51)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h20-21,37,39,44-46,50-51H,6-19,22-36,38,40-43H2,1-5H3,(H-,48,52,53,54)/b21-20-,39-37+/t44?,45-,46+/m0/s1		chebi:85601		wikipedia	Sphingomyelin;	;hmdb	HMDB13469;	;pmid	24023812	22546835;	;formula	C47H93N2O7P
chebi:96437				N-[[(4S,5R)-8-[2-(4-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		AHLJWBISIVXZIU-XFAGBWLFSA-N	C25H29FN2O5S	InChI=1S/C25H29FN2O5S/c1-17-14-28(18(2)16-29)34(31,32)25-12-9-21(6-5-20-7-10-22(26)11-8-20)13-23(25)33-24(17)15-27(4)19(3)30/h7-13,17-18,24,29H,14-16H2,1-4H3/t17-,18-,24-/m0/s1	488.574	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)F)O[C@H]1CN(C)C(=O)C)[C@@H](C)CO				lincs	LSM-7816;	;formula	C25H29FN2O5S
chebi:69594				Marinacarboline C		4'deshydroxy-marinacarboline B	357.40520	C22H19N3O2	CC(=O)c1nc(cc2c3ccccc3[nH]c12)C(=O)NCCc1ccccc1	QPUYCBSQXKSFOO-UHFFFAOYSA-N	InChI=1S/C22H19N3O2/c1-14(26)20-21-17(16-9-5-6-10-18(16)24-21)13-19(25-20)22(27)23-12-11-15-7-3-2-4-8-15/h2-10,13,24H,11-12H2,1H3,(H,23,27)	1-Acetyl-N-(2-phenylethyl)-9H-beta-carboline-3-carboxamide				pmid	21977916;	;formula	C22H19N3O2
chebi:113908				LSM-25340		InChI=1S/C23H29N5O4/c1-5-6-17-9-18-21(26-10-17)32-20(15(2)12-28(22(18)30)16(3)14-29)13-27(4)23(31)19-11-24-7-8-25-19/h5-11,15-16,20,29H,12-14H2,1-4H3/t15-,16-,20+/m1/s1	439.508	YMXRISRBAYOBDY-QINHECLXSA-N	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO	C23H29N5O4		chebi:37622		lincs	LSM-25340;	;formula	C23H29N5O4
chebi:88396				PI(16:0/16:1(9Z))		InChI=1S/C41H77O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,33,36-41,44-48H,3-13,15,17-32H2,1-2H3,(H,49,50)/b16-14-/t33-,36?,37-,38?,39?,40?,41-/m1/s1	PI(16:0/16:1)	1-Palmitoyl-2-palmitoleoyl-sn-glycero-3-phosphoinositol	C41H77O13P	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])(O)=O	1-Hexadecanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	Phosphatidylinositol(16:0/16:1)	PI(16:0/16:1w7)	PIno(16:0/16:1n7)	QAWXBJDYTIBLRK-KHSFEHQMSA-N	PI(16:0/16:1n7)	PIno(16:0/16:1w7)	PIno(32:1)	Phosphatidylinositol(16:0/16:1w7)	809.018	PI(32:1)	PIno(16:0/16:1)	Phosphatidylinositol(32:1)	Phosphatidylinositol(16:0/16:1n7)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09779;	;metacyc	Phosphatidylinositols;	;formula	C41H77O13P;	;pmid	20671299
chebi:33555				arenesulfonic acid		arenesulfonic acids	arylsulfonic acids	arylsulfonic acid		chebi:33551		
chebi:10283				2-hydroxy fatty acid		OC([*])C(O)=O	C2H3O3R(CH2)n	75.04340	2-hydroxy fatty acids	alpha-Hydroxy fatty acid	alpha-OH fatty acids	alpha-hydroxy fatty acid	alpha-hydroxy fatty acids	C2H3O3R	2-OH fatty acid	alpha-OH fatty acid	2-OH fatty acids		chebi:24654	chebi:49302		kegg	C05102;	;pmid	9826358	6423633;	;formula	C2H3O3R(CH2)n	C2H3O3R
chebi:4392		chebi:554084		demeclocycline		demethylchlortetracycline	C21H21ClN2O8	464.85300	(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide	demeclociclina	[4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha)]-7-chloro-4-(dimethylamino)1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide	6-demethyl-7-chlorotetracycline	FMTDIUIBLCQGJB-SEYHBJAFSA-N	InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1	[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)c1c(O)ccc(Cl)c1[C@H]2O	7-chloro-6-demethyltetracycline	demeclocyclinum	Demeclocycline	DMCT	demeclocycline	DMCTC				wikipedia	Demeclocycline;	;beilstein	2230579;	;kegg	D03680	D00290;	;formula	C21H21ClN2O8	464.85300;	;drugbank	DB00618;	;cas	127-33-3;	;patent	US3154476	US3012946	US3019172	US3050446	US2878289	FR1344645
chebi:99318				3-[4-[(2R,3S,4S)-2-cyano-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-azetidinyl]phenyl]-N,N-dimethylbenzamide		C24H25N3O3	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4CC4)CO	InChI=1S/C24H25N3O3/c1-26(2)23(29)19-5-3-4-18(12-19)15-6-8-16(9-7-15)22-20(13-25)27(21(22)14-28)24(30)17-10-11-17/h3-9,12,17,20-22,28H,10-11,14H2,1-2H3/t20-,21+,22-/m0/s1	403.475	NDTMOTIIGWPVNE-BDTNDASRSA-N				lincs	LSM-10697;	;formula	C24H25N3O3
chebi:72220				phosphatidylserine O-44:1(1-)		887.2802	phosphatidylserine(O-44:1)	C50H97NO9P	PS O-44:1	PS(O-44:1)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C50H97NO9P
chebi:87313				8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid		GOPKKCUKKPELKY-HXUQBWEZSA-N	InChI=1S/C8H15NO7/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,10-12,15H,1-2,9H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1	C8H15NO7	237.20720	8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulopyranosonic acid	NC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O		chebi:63436		formula	C8H15NO7
chebi:127362				1-[(1R)-2-[(3,5-dimethoxyphenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-(4-morpholinyl)ethanone		SKQWQCBKHSETNS-MHZLTWQESA-N	InChI=1S/C31H40N4O6/c1-32-26-14-22(38-2)5-6-25(26)29-30(32)27(17-36)34(15-21-11-23(39-3)13-24(12-21)40-4)18-31(29)19-35(20-31)28(37)16-33-7-9-41-10-8-33/h5-6,11-14,27,36H,7-10,15-20H2,1-4H3/t27-/m0/s1	564.674	C31H40N4O6	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)CN5CCOCC5)CC6=CC(=CC(=C6)OC)OC)CO				lincs	LSM-38920;	;formula	C31H40N4O6
chebi:97307				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(pyridine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		XTMFCURZJJHNFP-HDEZJCGLSA-N	377.436	CCNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2C(=O)C3=CC=CC=N3)O	C19H27N3O5	InChI=1S/C19H27N3O5/c1-2-20-18(24)9-14-6-7-16-17(27-14)12-26-11-13(23)10-22(16)19(25)15-5-3-4-8-21-15/h3-5,8,13-14,16-17,23H,2,6-7,9-12H2,1H3,(H,20,24)/t13-,14+,16-,17+/m0/s1		chebi:26420	chebi:33859		lincs	LSM-8686;	;formula	C19H27N3O5
chebi:123503				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]acetamide		CC(C)NC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CC(=O)NC2CC3=CC=CC=C3C2	389.489	VEDLKNWKQGCWOE-OTWHNJEPSA-N	C21H31N3O4	InChI=1S/C21H31N3O4/c1-13(2)22-21(27)24-18-8-7-17(28-19(18)12-25)11-20(26)23-16-9-14-5-3-4-6-15(14)10-16/h3-6,13,16-19,25H,7-12H2,1-2H3,(H,23,26)(H2,22,24,27)/t17-,18+,19-/m0/s1				lincs	LSM-34945;	;formula	C21H31N3O4
chebi:73726				GW 501516		GW-501,516	{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid	GW 501,516	GW-516	C21H18F3NO3S2	UNII-7I2HA1NU22	GW501,516	GW501516	GW 1516	GW-501516	GSK-516	Cc1cc(SCc2sc(nc2C)-c2ccc(cc2)C(F)(F)F)ccc1OCC(O)=O	GW-1516	InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)	YDBLKRPLXZNVNB-UHFFFAOYSA-N	453.49800	GW1516	Endurobol		chebi:35618	chebi:35683	chebi:25384		wikipedia	GW_501516;	;lincs	LSM-5330;	;formula	C21H18F3NO3S2;	;cas	317318-70-0;	;pmid	16242326	23100242	18047848	23607100	19946680	23046570	22466297	22982594	22814748	16625823	21511987	14758356	14604391;	;reaxys	9440826
chebi:75838				phytyl phosphate		C20H41O4P	376.51090	InChI=1S/C20H41O4P/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-24-25(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H2,21,22,23)/b20-15+/t18-,19-/m1/s1	YRXRHZOKDFCXIB-PYDDKJGSSA-N	(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl dihydrogen phosphate	phytolmonophosphate	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\COP(O)(O)=O	phytyl monophosphate	3,7R,11R,15-tetramethyl-2E-hexadecen-1-ol phosphate		chebi:16460		metacyc	CPD-7025;	;pmid	16306049;	;formula	C20H41O4P;	;lipid_maps_instance	LMPR0104010007
chebi:37830		chebi:25889	chebi:25888	chebi:43771		pentane		pentane	OFBQJSOFQDEBGM-UHFFFAOYSA-N	PENTANE	n-pentane	72.14878	Pentan	R-601	CCCCC	CH3-[CH2]3-CH3	InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3	C5H12		chebi:18310		wikipedia	Pentane;	;cas	109-66-0;	;pdbechem	LNK;	;hmdb	HMDB29603;	;gmelin	1766;	;formula	72.14878	C5H12;	;beilstein	969132;	;pmid	24284369	14664856	24702114
chebi:15927		chebi:47589	chebi:12527	chebi:7337	chebi:21786		N-ribosylnicotinamide		Nicotinamide riboside	NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	255.24728	1-(beta-D-Ribofuranosyl)nicotinamide	beta-nicotinamide D-riboside	C11H15N2O5	N-Ribosylnicotinamide	InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1	JLEBZPBDRKPWTD-TURQNECASA-O	3-carbamoyl-1-beta-D-ribofuranosylpyridinium	nicotinamide ribose	nicotinamide ribonucleoside	nicotinamide-beta-riboside		chebi:47896		beilstein	3912857;	;cas	1341-23-7;	;pdbechem	NNR;	;kegg	C03150;	;formula	C11H15N2O5
chebi:61226				2-benzyl-4-sodium oxidomethylene-5-oxazolone		C11H8NNaO3	2-benzyl-4-sodium hydroxymethylene-5-oxazolone	225.17590	sodium (2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methanolate	InChI=1S/C11H9NO3.Na/c13-7-9-11(14)15-10(12-9)6-8-4-2-1-3-5-8;/h1-5,7,13H,6H2;/q;+1/p-1	2-benzyl-4-hydroxymethylene-5-oxazolinone sodium salt	NPXVQIOSITVUNQ-UHFFFAOYSA-M	[Na+].[H]C([O-])=C1N=C(Cc2ccccc2)OC1=O				formula	C11H8NNaO3
chebi:89860				N-Phenylacetylglutamic acid		C13H15NO5	PTSRBZOZSRJCKX-JTQLQIEISA-N	OC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O	InChI=1S/C13H15NO5/c15-11(8-9-4-2-1-3-5-9)14-10(13(18)19)6-7-12(16)17/h1-5,10H,6-8H2,(H,14,15)(H,16,17)(H,18,19)/t10-/m0/s1	(2S)-2-(2-phenylacetamido)pentanedioic acid	265.262		chebi:51569		hmdb	HMDB59772;	;pmid	2338430;	;formula	C13H15NO5
chebi:47129				5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine		C19H18Cl2N4O2	405.27738	5-(AMINOMETHYL)-6-(2,4-DICHLOROPHENYL)-2-(3,5-DIMETHOXYPHENYL)PYRIMIDIN-4-AMINE	5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine		chebi:23697		pdbechem	5AP;	;formula	C19H18Cl2N4O2
chebi:44616				afimoxifene		C26H29NO2	InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-	4-HYDROXYTAMOXIFEN	387.51400	CC\\C(c1ccccc1)=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1	TXUZVZSFRXZGTL-QPLCGJKRSA-N	4-monohydroxytamoxifen	4-hydroxytamoxifen	afimoxifene	4-Hydroxytamoxifen	4-OHT				wikipedia	Afimoxifene;	;pdbechem	OHT;	;kegg	D06551	C05011;	;formula	C26H29NO2;	;cas	68047-06-3	68392-35-8;	;reaxys	4910748;	;pmid	15159443	16120301	20006599	22388692	17351746
chebi:49960		chebi:38942	chebi:49959		vandetanib		vandetanib	ZD6474	COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1	4-BROMO-2-FLUORO-N-[(4E)-6-METHOXY-7-[(1-METHYLPIPERIDIN-4-YL)METHOXY]QUINAZOLIN-4(1H)-YLIDENE]ANILINE	UHTHHESEBZOYNR-UHFFFAOYSA-N	ZD 6474	InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)	N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine	C22H24BrFN4O2	475.35412	Zactima		chebi:35618	chebi:32863		wikipedia	Vandetanib;	;lincs	LSM-1199;	;kegg	D06407;	;pdbechem	ZD6;	;formula	C22H24BrFN4O2	475.35412;	;drugbank	DB08764;	;cas	443913-73-3;	;patent	WO2005115145	WO2008001101	WO2009024825	WO2012055015	US2008199480	WO2006005915	US2008032989	US2006135486	WO2007036713	WO2008007113;	;pmid	15596048	19332730	22075979	17393165	16843002	22158569	22667325	15928657	19349511	19946413	17912240	16299247	22169262	17878479	17631646	15604279	19220256	18698025	22781612	12684431	19883226	15367698	20371720	17136225	19512898	16179094	21353546	22307735	16377413	22611027	22633931	19088171	19394692	19622715	22898678	22346266	22665903	22500115	15305185	19881951	22701615	22370318	22505191	22938056	22343387	16140331	22245891	18228115	22830347	16688779	15623658	18936474	16783964	22184381	21718364	19002384	19211364	16361567	14760102	21046425	22608542	19687425	17409986	15623642;	;reaxys	9161676
chebi:81698				Oxocamphor		C10H14O2	166.21700	beta-Oxocamphor	DLKVHFJZTKTFRS-UHFFFAOYSA-N	CC1(C)C2CCC1(C=O)C(=O)C2	10-Oxocamphor	InChI=1S/C10H14O2/c1-9(2)7-3-4-10(9,6-11)8(12)5-7/h6-7H,3-5H2,1-2H3				cas	6004-71-3;	;kegg	C18352;	;formula	C10H14O2
chebi:43098		chebi:43095	chebi:32891		heptane		heptane	n-heptane	InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3	Heptan	C7H16	CCCCCCC	IMNFDUFMRHMDMM-UHFFFAOYSA-N	100.20194	CH3-[CH2]5-CH3		chebi:18310		wikipedia	Heptane;	;beilstein	1730763;	;pdbechem	HP6;	;hmdb	HMDB31447;	;gmelin	49760;	;formula	100.20194	C7H16;	;cas	142-82-5;	;metacyc	CPD-9286;	;pmid	23544797	12226360
chebi:99496				2-[(2S,4aR,12aR)-8-[[(2-chloroanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(4-morpholinyl)propyl]acetamide		InChI=1S/C30H38ClN5O6/c1-35-25-9-8-21(18-28(37)32-11-4-12-36-13-15-40-16-14-36)42-27(25)19-41-26-10-7-20(17-22(26)29(35)38)33-30(39)34-24-6-3-2-5-23(24)31/h2-3,5-7,10,17,21,25,27H,4,8-9,11-16,18-19H2,1H3,(H,32,37)(H2,33,34,39)/t21-,25+,27-/m0/s1	600.107	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4Cl)CC(=O)NCCCN5CCOCC5	MRBZRZGKCPBOJB-BBVXACFBSA-N	C30H38ClN5O6				lincs	LSM-10875;	;formula	C30H38ClN5O6
chebi:51079				GS26575		2-methylthio-4-tert-butylamino-6-amino-s-triazine	C8H15N5S	MWWBDLRPMWTLRX-UHFFFAOYSA-N	InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)	M1	213.30300	CSc1nc(N)nc(NC(C)(C)C)n1	N-tert-butyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine	deethylterbutryne		chebi:16385		cas	30125-65-6;	;beilstein	516009;	;pmid	14987947	18977497;	;formula	C8H15N5S;	;reaxys	516009
chebi:59731				amidotrizoic acid anion		CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I	3,5-bis(acetylamino)-2,4,6-triiodobenzoate	InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)/p-1	2,4,6-triiodo-3,5-diacetamidobenzoic acid anion	C11H8I3N2O4	2,4,6-triiodo-3,5-diacetamidobenzoic acid(1-)	amidotrizoic acid(1-)	amidotrizoate	612.90560	3,5-bis(acetylamino)-2,4,6-triiodobenzoic acid anion	2,4,6-triiodo-3,5-diacetamidobenzoate	3,5-bis(acetylamino)-2,4,6-triiodobenzoic acid(1-)	YVPYQUNUQOZFHG-UHFFFAOYSA-M		chebi:35757		beilstein	4005652;	;formula	C11H8I3N2O4
chebi:110094				N-[[(4S,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide		RBIYCKWDAFMQQR-DOXZYTNZSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)C(=O)C3=CN=CC=C3)[C@@H](C)CO	512.419	C21H26BrN3O5S	InChI=1S/C21H26BrN3O5S/c1-14-11-25(15(2)13-26)31(28,29)20-7-6-17(22)9-18(20)30-19(14)12-24(3)21(27)16-5-4-8-23-10-16/h4-10,14-15,19,26H,11-13H2,1-3H3/t14-,15-,19-/m0/s1		chebi:25529		lincs	LSM-21521;	;formula	C21H26BrN3O5S
chebi:99929				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		MARYDHBQWVLAFX-WJDOUZETSA-N	572.649	C33H36N2O7	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6	InChI=1S/C33H36N2O7/c36-20-30-32-28(27-16-23(8-11-29(27)42-32)35-33(38)22-12-14-39-15-13-22)17-26(41-30)18-31(37)34-19-21-6-9-25(10-7-21)40-24-4-2-1-3-5-24/h1-11,16,22,26,28,30,32,36H,12-15,17-20H2,(H,34,37)(H,35,38)/t26-,28+,30-,32-/m1/s1		chebi:35618		lincs	LSM-11308;	;formula	C33H36N2O7
chebi:38913				trimethyl borate		WRECIMRULFAWHA-UHFFFAOYSA-N	boric acid, trimethyl ester	trimethyl borate	trimethoxyboron	B(OCH3)3	trimethoxyborane	B(OMe)3	InChI=1S/C3H9BO3/c1-5-4(6-2)7-3/h1-3H3	Borsaeuretrimethylester	C3H9BO3	COB(OC)OC	(MeO)3B	103.91276	Trimethylborat				wikipedia	Trimethyl_borate;	;beilstein	1697939;	;gmelin	2551;	;formula	C3H9BO3;	;cas	121-43-7;	;pmid	23214427	4329109;	;reaxys	1697939
chebi:130439				[(1S)-1-(hydroxymethyl)-7-methoxy-2-methylsulfonyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-pyridin-4-ylmethanone		COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)C(=O)C5=CC=NC=C5)S(=O)(=O)C)CO	484.570	C24H28N4O5S	InChI=1S/C24H28N4O5S/c1-33-17-3-4-18-19(13-17)26-22-20(14-29)28(34(2,31)32)15-24(21(18)22)7-11-27(12-8-24)23(30)16-5-9-25-10-6-16/h3-6,9-10,13,20,26,29H,7-8,11-12,14-15H2,1-2H3/t20-/m1/s1	ZQHFVYJIDWKTHE-HXUWFJFHSA-N				lincs	LSM-41988;	;formula	C24H28N4O5S
chebi:96832				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(3-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		RQWMQWHENJCHFR-YCRNBWNJSA-N	459.583	InChI=1S/C24H37N5O4/c1-18-12-29(19(2)16-30)24(31)9-6-10-28-14-21(25-26-28)17-33-23(18)15-27(3)13-20-7-5-8-22(11-20)32-4/h5,7-8,11,14,18-19,23,30H,6,9-10,12-13,15-17H2,1-4H3/t18-,19+,23+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC(=CC=C3)OC)N=N2)[C@H](C)CO	C24H37N5O4		chebi:24995		lincs	LSM-8211;	;formula	C24H37N5O4
chebi:28099		chebi:26317	chebi:8507	chebi:42246		prostaglandin B2		(5Z,13E,15R)-15-hydroxy-9-oxoprosta-5,8(12),13-trien-1-oic acid	CCCCC[C@H](O)\\C=C\\C1=C(C\\C=C/CCCC(O)=O)C(=O)CC1	334.44980	(5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,8(12),13-trien-1-oic acid	Prostaglandin B2	C20H30O4	InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1	PGB2	PRFXRIUZNKLRHM-HKVRTXJWSA-N		chebi:26335		pdbechem	E2P;	;kegg	C05954;	;formula	C20H30O4;	;lipid_maps_instance	LMFA03010018;	;cas	13367-85-6;	;drugbank	DB02304;	;reaxys	2153006
chebi:5293				Gelsemicine		C20H26N2O4	CC[C@H]1N[C@H]2C[C@]3([C@H]4C[C@@H]1[C@@H]2CO4)C(=O)N(OC)c1cc(OC)ccc31	RIHQHYIWKHVLRH-XKTBTPLDSA-N	Gelsemicine	InChI=1S/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3/t12-,13+,15-,16+,18-,20+/m1/s1	358.432				cas	6887-28-1;	;kegg	C09203;	;knapsack	C00001733;	;formula	C20H26N2O4
chebi:46982				aldehydo-arabinose		rel-(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal	C5H10O5	aldehydo-arabino-pentose	150.12990	aldehydo-arabinose		chebi:22599		beilstein	8911327;	;formula	C5H10O5
chebi:114558				2-(1,3-benzoxazol-2-yl)-3-(4-hydroxy-2-methylanilino)-2-propenenitrile		WHSLKNWOKZYCRQ-UHFFFAOYSA-N	291.305	C17H13N3O2	InChI=1S/C17H13N3O2/c1-11-8-13(21)6-7-14(11)19-10-12(9-18)17-20-15-4-2-3-5-16(15)22-17/h2-8,10,19,21H,1H3	CC1=C(C=CC(=C1)O)NC=C(C#N)C2=NC3=CC=CC=C3O2				lincs	LSM-26019;	;formula	C17H13N3O2
chebi:80655				N6-Alkylaminopurine-9-beta-D-glucoside		OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2c(N[*])ncnc12	296.25940	C11H14N5O5				kegg	C16676;	;formula	C11H14N5O5
chebi:32750				D-selenocysteinate(2-)		D-selenocysteine dianion	N[C@H](C[Se-])C([O-])=O	ZKZBPNGNEQAJSX-UWTATZPHSA-L	InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m1/s1	166.03734	D-selenocysteinate	(2S)-2-amino-3-selenidopropanoate	D-selenocysteinate(2-)	C3H5NO2Se		chebi:32753		formula	C3H5NO2Se
chebi:60698				4-bromobenzoic acid		OC(=O)c1ccc(Br)cc1	p-Carboxybromobenzene	201.01700	C7H5BrO2	InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)	4-Brom-benzoesaeure	TUXYZHVUPGXXQG-UHFFFAOYSA-N	4-bromobenzoic acid	p-bromobenzoic acid	4-carboxybromobenzene	p-Bromobenzenecarboxylic acid		chebi:60714		cas	586-76-5;	;reaxys	1906923;	;formula	C7H5BrO2;	;pmid	14782623	8831264
chebi:94598				1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(4-chlorophenoxy)ethanone		BFUJHVVEMMWLHC-UHFFFAOYSA-N	C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)COC4=CC=C(C=C4)Cl	388.845	C20H21ClN2O4	InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2				lincs	LSM-5507;	;formula	C20H21ClN2O4
chebi:66076				integracin A		(4R)-11-(3,5-dihydroxyphenyl)undecan-4-yl-2-[(8R)-8-(acetyloxy)undecyl]-4,6-dihydroxybenzoate	C37H56O8	CCC[C@H](CCCCCCCc1cc(O)cc(O)c1C(=O)O[C@H](CCC)CCCCCCCc1cc(O)cc(O)c1)OC(C)=O	628.83570	LCCCZIASPPCLCU-KKLWWLSJSA-N	2-[8-(acetyloxy)undecyl]-4,6-dihydroxy-, 8-(3,5-dihydroxyphenyl)-1-propyloctyl benzoic acid ester	InChI=1S/C37H56O8/c1-4-16-33(44-27(3)38)20-14-11-7-9-13-19-29-24-32(41)26-35(42)36(29)37(43)45-34(17-5-2)21-15-10-6-8-12-18-28-22-30(39)25-31(40)23-28/h22-26,33-34,39-42H,4-21H2,1-3H3/t33-,34-/m1/s1		chebi:36054		pmid	22544479;	;formula	C37H56O8;	;reaxys	22818307
chebi:33151				hexaphene		C26H16	c1ccc2cc3cc4c(ccc5cc6ccccc6cc45)cc3cc2c1	PKIFBGYEEVFWTJ-UHFFFAOYSA-N	hexaphene	InChI=1S/C26H16/c1-2-7-19-13-24-16-26-22(14-23(24)12-18(19)6-1)10-9-21-11-17-5-3-4-8-20(17)15-25(21)26/h1-16H	328.40524				cas	222-78-6;	;beilstein	2282895;	;formula	C26H16
chebi:133669				1-(1Z-hexadecenyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine		1-(1Z-hexadecenyl)-2-myristoyl-sn-glycero-3-phosphocholine	SOUFUEMRDVBNJD-APMJBGCSSA-N	GPC(P-16:0/14:0)	1-(1-enyl-palmitoyl)-2-myristoyl-GPC (P-16:0/14:0)	C38H76NO7P	1-(1-Enyl-palmitoyl)-2-myristoyl-sn-glycero-3-phosphocholine	1-(1-enyl-palmitoyl)-2-myristoyl-GPC	PC(P-16:0/14:0)	(2R)-3-{[(1Z)-hexadec-1-en-1-yl]oxy}-2-(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	[C@@H](CO/C=C\\CCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(CCCCCCCCCCCCC)=O	1-(1Z-hexadecenyl)-2-tetradecanoyl-glycero-3-phosphocholine	InChI=1S/C38H76NO7P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-33-43-35-37(36-45-47(41,42)44-34-32-39(3,4)5)46-38(40)31-29-27-25-23-21-17-15-13-11-9-7-2/h30,33,37H,6-29,31-32,34-36H2,1-5H3/b33-30-/t37-/m1/s1	689.988		chebi:77286		hmdb	HMDB11203;	;formula	C38H76NO7P;	;lipid_maps_instance	LMGP01030021
chebi:18367		chebi:45024	chebi:14791	chebi:7793		phosphate(3-)		[PO4](3-)	PO4(3-)	phosphate	PHOSPHATE ION	Orthophosphate	InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3	tetraoxophosphate(3-)	tetraoxidophosphate(3-)	Phosphate	tetraoxophosphate(V)	O4P	NBIIXXVUZAFLBC-UHFFFAOYSA-K	[O-]P([O-])([O-])=O	94.97136		chebi:35780		beilstein	3903772;	;pdbechem	PO4;	;kegg	C00009;	;formula	O4P;	;gmelin	1997;	;cas	14265-44-2;	;reaxys	3903772
chebi:58896				2-hydroxy carboxylate		OC([*])C([O-])=O	74.03550	C2H2O3R		chebi:36059		formula	C2H2O3R
chebi:87994				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)4 (Cer)1	GQ1c	NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer	ganglioside GQ1c	NeuAca2-3Galb1-3GalNAcb1-4(NeuAca2-8NeuAca2-8NeuAca2-3)Galb1-4GlcbCer	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer	C89H147N6O55R	2181.130	[C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@H](O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O)CO)O)[H])(C(O)=O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]5O)O)CO)CO)O[C@H]6[C@@H]([C@H]([C@@H](O)[C@H](O6)CO)O[C@H]7[C@@H]([C@@H](O[C@]8(O[C@]([C@@H]([C@H](C8)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C(O)=O)[C@H]([C@H](O7)CO)O)O)NC(C)=O	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine		chebi:36543		kegg	G00121;	;pmid	3942818	9613831	10699494	9153001	7798936	2468656	7361620	11432974	10564776	1695858	2723647	3064875	6640289;	;formula	C89H147N6O55R;	;lipid_maps_instance	LMSP0601AU00
chebi:48324				5-(1-hydroxybutan-2-yl)isolongifol-4-ene		CCC(CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13	C19H32O	276.45678	2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-5-yl)butan-1-ol	InChI=1S/C19H32O/c1-6-13(12-20)15-8-9-17(2,3)19-10-7-14(11-19)18(4,5)16(15)19/h8,13-14,16,20H,6-7,9-12H2,1-5H3/t13?,14-,16?,19-/m0/s1	DJQHGOGCJXFILM-UOQGFUMSSA-N				patent	WO2007030963;	;formula	C19H32O
chebi:105980				LSM-17341		InChI=1S/C21H26N2O3/c1-5-9-26-20(25)17-13(2)23-15-10-21(3,4)11-16(24)19(15)18(17)14-7-6-8-22-12-14/h6-8,12,17-18H,5,9-11H2,1-4H3	354.444	CCCOC(=O)C1C(C2=C(CC(CC2=O)(C)C)N=C1C)C3=CN=CC=C3	C21H26N2O3	BUNHOQIATLWVMQ-UHFFFAOYSA-N		chebi:48953		lincs	LSM-17341;	;formula	C21H26N2O3
chebi:43796		chebi:30315	chebi:43790		(S)-lipoic acid		206.32756	(S)-(-)-lipoic acid	L-6-thioctic acid	OC(=O)CCCC[C@H]1CCSS1	SLA	C8H14O2S2	5-[(3S)-1,2-dithiolan-3-yl]pentanoic acid	L-1,2-dithiolane 3-valeric acid	AGBQKNBQESQNJD-ZETCQYMHSA-N	(S)-alpha-lipoic acid	L-6,8-thioctic acid	S-LA	(S)-1,2-dithiolane-3-pentanoic acid	LIPOIC ACID	InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1	thioctic acid l-form		chebi:59643	chebi:16494	chebi:48847		cas	1077-27-6;	;pdbechem	LPA;	;hmdb	HMDB14312;	;formula	206.32756	C8H14O2S2;	;beilstein	81852;	;pmid	10218658	14991456	9252495	15157071
chebi:16369		chebi:12117	chebi:20561	chebi:2048		5-dehydro-4-deoxy-D-glucaric acid		192.12350	C6H8O7	InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/t2-,4+/m0/s1	QUURPCHWPQNNGL-ZAFYKAAXSA-N	5-Dehydro-4-deoxy-D-glucarate	3-deoxy-L-threo-hex-2-ulosaric acid	O[C@@H](CC(=O)C(O)=O)[C@@H](O)C(O)=O		chebi:36145	chebi:52618	chebi:61355	chebi:50263		pdbechem	GLR;	;kegg	C00679;	;reaxys	7581871;	;formula	C6H8O7
chebi:28898		chebi:22002	chebi:3120		P(1),P(5)-bis(5'-adenosyl) pentaphosphate		adenosine(5')pentaphospho(5')adenosine	P1,P5-Bis(5'-adenosyl) pentaphosphate	Bis(5'-adenosyl) pentaphosphate	InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1	C20H29N10O22P5	916.36690	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	P(1),P(5)-Di(adenosine-5'-)pentaphosphate	OIMACDRJUANHTJ-XPWFQUROSA-N		chebi:63737		beilstein	604343;	;cas	50304-44-4;	;pdbechem	AP5;	;kegg	C04058;	;formula	C20H29N10O22P5
chebi:129081				N-[[(3S,9S,10R)-16-(benzenesulfonamido)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		LBSWGOFICLFHSX-HYHRRZRMSA-N	C35H51N3O7S	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4	657.863	InChI=1S/C35H51N3O7S/c1-25-22-38(26(2)24-39)35(41)31-21-29(36-46(42,43)30-16-9-6-10-17-30)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-37(4)34(40)28-14-7-5-8-15-28/h6,9-10,16-19,21,25-28,33,36,39H,5,7-8,11-15,20,22-24H2,1-4H3/t25-,26+,27+,33-/m1/s1		chebi:24995		lincs	LSM-40633;	;formula	C35H51N3O7S
chebi:59318				E. coli strain F2513 LPS core oligosaccharide		InChI=1S/C79H138N2O78P4/c80-29-38(104)35(101)27(141-67(29)159-163(130,131)132)13-134-66-30(81)39(105)56(156-160(121,122)123)28(142-66)14-135-78(76(117)118)2-21(153-79(77(119)120)1-15(91)31(97)52(154-79)17(93)4-83)57(55(155-78)19(95)6-85)146-72-49(115)60(63(157-161(124,125)126)53(144-72)18(94)5-84)150-73-50(116)61(64(158-162(127,128)129)54(145-73)20(96)12-133-68-45(111)42(108)44(110)51(143-68)16(92)3-82)149-71-48(114)58(36(102)25(10-89)138-71)147-75-65(59(37(103)26(11-90)140-75)148-69-46(112)40(106)32(98)22(7-86)136-69)152-74-62(43(109)34(100)24(9-88)139-74)151-70-47(113)41(107)33(99)23(8-87)137-70/h15-75,82-116H,1-14,80-81H2,(H,117,118)(H,119,120)(H2,121,122,123)(H2,124,125,126)(H2,127,128,129)(H2,130,131,132)/t15-,16+,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73-,74-,75-,78-,79-/m1/s1	E. coli R4 corealpha-Kdop-(2->4)-[beta-D-Galp-(1->3)-[alpha-D-Galp-(1->2)-alpha-D-Galp-(1->2)]-alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)]-alpha-Kdop-(2->6)-beta-D-GlcpN4P-(1->6)-alpha-D-GlcpN1P	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[beta-D-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2,4-dideoxy-1-O-phosphono-alpha-D-xylo-hexopyranose	alpha-Kdop-(2->4)-[beta-D-Galp-(1->3)-[alpha-D-Galp-(1->2)-alpha-D-Galp-(1->2)]-alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)]-alpha-Kdop-(2->6)-beta-D-GlcpN4P-(1->6)-alpha-D-GlcpN1P	BHLHOMHGPUEVGI-QELSFTBISA-N	C79H138N2O78P4	2487.80270	3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)-[beta-D-galactosyl-(1->3)-[alpha-D-galactosyl-(1->2)-alpha-D-galactosyl-(1->2)]-alpha-D-glucosyl-(1->3)-alpha-D-glucosyl-(1->3)-[L-glycero-alpha-D-manno-heptosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->6)-4-O-phosphono-beta-D-glucosaminyl-(1->6)-2-amino-2,4-dideoxy-1-O-phosphono-alpha-D-xylo-hexose	alpha-Kdo-(2->4)-[beta-D-Gal-(1->3)-[alpha-D-Gal-(1->2)-alpha-D-Gal-(1->2)]-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-[L-alpha-D-Hep-(1->7)]-L-alpha-D-Hep4P-(1->3)-L-alpha-D-Hep4P-(1->5)]-alpha-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-GlcN1P	[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO				pmid	12716894;	;formula	C79H138N2O78P4
chebi:67968				(3S,3'S,4S,4'S,6'S)-10,10'-dihydroxy-7,7',9,9'-tetramethoxy-3,3'-dimethyl-3,3',4,4'-tetrahydro-1H,1'H-5,6'-bibenzo[g]isochromene-4,4'-diyl diacetate		C36H38O12	662.67970	InChI=1S/C36H38O12/c1-15-35(47-17(3)37)20-11-22-28(26(43-7)12-27(44-8)30(22)33(39)23(20)13-45-15)31-21-9-19(41-5)10-25(42-6)29(21)34(40)24-14-46-16(2)36(32(24)31)48-18(4)38/h9-12,15-16,35-36,39-40H,13-14H2,1-8H3/t15-,16-,35+,36+/m0/s1	JCDFFJNDAXRABU-DZEHZSJLSA-N	COc1cc(OC)c2c(O)c3CO[C@@H](C)[C@@H](OC(C)=O)c3c(-c3c(OC)cc(OC)c4c(O)c5CO[C@@H](C)[C@@H](OC(C)=O)c5cc34)c2c1				pmid	21473608;	;formula	C36H38O12
chebi:34199				2,2',3,3',6,6'-hexachlorobiphenyl		2,3,6,2',3',6'-Hexachlorobiphenyl	FZFUUSROAHKTTF-UHFFFAOYSA-N	InChI=1S/C12H4Cl6/c13-5-1-3-7(15)11(17)9(5)10-6(14)2-4-8(16)12(10)18/h1-4H	C12H4Cl6	Clc1ccc(Cl)c(c1Cl)-c1c(Cl)ccc(Cl)c1Cl	PCB 136	360.87636	2,2',3,3',6,6'-hexachloro-1,1'-biphenyl	2,2',3,3',6,6'-Hexachlorobiphenyl		chebi:36722		cas	38411-22-2;	;beilstein	2294224;	;kegg	C14369;	;formula	C12H4Cl6
chebi:65301				phosphatidylcholine 30:2		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC(30:2)	phosphatidylcholine(30:2)	C38H72NO8P	GPCho(30:2)	PC 30:2	701.95390		chebi:57643		formula	C38H72NO8P
chebi:7025		chebi:44038		mupirocin		mupirocina	9-({(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl}methyl)tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoyl}oxy)nonanoic acid	Pseudomonic acid A	InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1	C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\\C(C)=C\\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]1O	C26H44O9	Centany	mupirocinum	Bactroban	500.62220	MINDHVHHQZYEEK-HBBNESRFSA-N	mupirocin	mupirocine		chebi:35681	chebi:32955	chebi:25384	chebi:51737		wikipedia	Mupirocin;	;kegg	D01076;	;hmdb	HMDB14554;	;formula	500.62220	C26H44O9;	;drugbank	DB00410;	;cas	12650-69-0;	;patent	US4071536	DE2227739	US3977943;	;pmid	3101012	23543635	23337107	24625190	22500807	23535880
chebi:120377				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]-4-pyridinecarboxamide		InChI=1S/C18H25N5O4/c1-26-12-14-10-23(22-21-14)9-6-15-2-3-16(17(11-24)27-15)20-18(25)13-4-7-19-8-5-13/h4-5,7-8,10,15-17,24H,2-3,6,9,11-12H2,1H3,(H,20,25)/t15-,16+,17-/m1/s1	COCC1=CN(N=N1)CC[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=CC=NC=C3	FBXATGIHHFZDOF-IXDOHACOSA-N	C18H25N5O4	375.423				lincs	LSM-31820;	;formula	C18H25N5O4
chebi:114197				(6aR,11aR)-3,9-dimethoxy-6a,11a-dihydro-6H-benzofuro[3,2-c][1]benzopyran		284.307	InChI=1S/C17H16O4/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14/h3-8,14,17H,9H2,1-2H3/t14-,17-/m0/s1	COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)OC	C17H16O4	VPGIGLKLCFOWDN-YOEHRIQHSA-N		chebi:26377		lincs	LSM-25651;	;formula	C17H16O4
chebi:81316				cyclo-Dopa 5-O-glucoside		357.31270	InChI=1S/C15H19NO9/c17-4-10-11(19)12(20)13(21)15(25-10)24-9-2-5-1-7(14(22)23)16-6(5)3-8(9)18/h2-3,7,10-13,15-21H,1,4H2,(H,22,23)/t7-,10+,11+,12-,13+,15+/m0/s1	PXMFPPFHRQZIHO-OLCQZNMOSA-N	OC[C@H]1O[C@@H](Oc2cc3C[C@H](Nc3cc2O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	C15H19NO9		chebi:46867		kegg	C17751;	;formula	C15H19NO9
chebi:65478		chebi:9372		swertianolin		XMVBNLMKPMPWAX-DIKOWXHZSA-N	5,8-Dihydroxy-3-methoxyxanthone-1-O-glucoside	4,8-dihydroxy-6-methoxy-9-oxo-9H-xanthen-1-yl beta-D-glucopyranoside	COc1cc(O)c2c(c1)oc1c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1c2=O	Bellidifolin-8-O-glucoside	C20H20O11	InChI=1S/C20H20O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m1/s1	436.36620		chebi:83231	chebi:35618	chebi:22798		kegg	C10093;	;cba	312705;	;formula	C20H20O11;	;cas	23445-00-3;	;pmid	15807240	21355239	18336006	21985644	15490334	4527698	12377236	3889613	2239318;	;knapsack	C00002975;	;reaxys	1695120
chebi:34600				CGP 28-392		CGP 28-392	365.329	CBPBJKQTVKFOOQ-UHFFFAOYSA-N	CCOC(=O)C1=C(C)NC2=C(C1c1ccccc1OC(F)F)C(=O)OC2	InChI=1S/C18H17F2NO5/c1-3-24-16(22)13-9(2)21-11-8-25-17(23)15(11)14(13)10-6-4-5-7-12(10)26-18(19)20/h4-7,14,18,21H,3,8H2,1-2H3	CGP 28 392	C18H17F2NO5		chebi:35618		kegg	C13761;	;formula	C18H17F2NO5
chebi:50019				phenylarsonous acid		InChI=1S/C6H7AsO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H	C6H7AsO2	O[As](O)c1ccccc1	benzenearsonous acid	186.04018	CWAJOULDYUXQAN-UHFFFAOYSA-N	phenylarsonous acid				beilstein	2828403;	;cas	25400-22-0;	;gmelin	406345;	;formula	C6H7AsO2
chebi:67026				lipoxin A4(1-)		(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxy-7,9,11,13-eicosatetraenoate	lipoxin A4	(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyeicosa-7,9,11,13-tetraenoate	(5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate	IXAQOQZEOGMIQS-SSQFXEBMSA-M	351.45710	lipoxin A4 anion	InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1	CCCCC[C@H](O)\\C=C\\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O	C20H31O5	(5S,6R,15S)-trihydroxy-7,9,13-trans-11-cis-eicosatetraenoate		chebi:59835	chebi:67022		formula	C20H31O5
chebi:85953				N-acyl-(4E,8E)-sphinga-4,8-dienine		a (4E,8E)-4-sphinga-4,8-dienine ceramide	(4E,8E)-sphinga-4,8-dienine ceramide	C19H34NO3R	CCCCCCCCC\\C=C\\CC\\C=C\\[C@@H](O)[C@H](CO)NC([*])=O		chebi:17761		formula	C19H34NO3R
chebi:18231		chebi:22631	chebi:2843		arsenic acid		arsenic acid	arsoric acid	DJHGAFSJWGLOIV-UHFFFAOYSA-N	H3AsO4	Arsenic acid	InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)	trihydroxidooxidoarsenic	Orthoarsenic acid	O[As](O)(O)=O	AsH3O4	[AsO(OH)3]	trihydrogen tetraoxoarsenate	tetraoxoarsenic acid	141.94300				cas	7778-39-4;	;kegg	C01478;	;gmelin	2294;	;formula	H3AsO4	AsH3O4
chebi:93193				2,3-bis(2-hydroxyethylthio)naphthalene-1,4-dione		MAASHDQFQDDECQ-UHFFFAOYSA-N	310.391	InChI=1S/C14H14O4S2/c15-5-7-19-13-11(17)9-3-1-2-4-10(9)12(18)14(13)20-8-6-16/h1-4,15-16H,5-8H2	C1=CC=C2C(=C1)C(=O)C(=C(C2=O)SCCO)SCCO	C14H14O4S2		chebi:132142		lincs	LSM-3521;	;formula	C14H14O4S2
chebi:88458				3-Methoxybenzoic acid		3-Methoxy-Benzoic acid	C8H8O3	M-Methylsalicylic acid	FEMA 3944	3-Anisic acid	3-methoxybenzoic acid	M-Anisic acid	m-Anisic acid, 8CI	152.148	COC1=CC=CC(=C1)C(=O)O	BENZOIC ACID,3-METHOXY	XHQZJYCNDZAGLW-UHFFFAOYSA-N	M-Methoxybenzoic acid	InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)		chebi:22723		cas	586-38-9;	;hmdb	HMDB32606;	;pmid	19812218;	;formula	C8H8O3
chebi:55432				2,3-didehydropyranose		2,3-didehydropyranoses	C5O3R6				formula	C5O3R6
chebi:91361				8-(4-dibenzothiophenyl)-2-(4-morpholinyl)-1-benzopyran-4-one		413.490	C25H19NO3S	C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC5=C4SC6=CC=CC=C56	InChI=1S/C25H19NO3S/c27-21-15-23(26-11-13-28-14-12-26)29-24-17(6-3-9-20(21)24)19-8-4-7-18-16-5-1-2-10-22(16)30-25(18)19/h1-10,15H,11-14H2	JAMULYFATHSZJM-UHFFFAOYSA-N				lincs	LSM-1061;	;formula	C25H19NO3S
chebi:92532				5-amino-1-tert-butyl-3-(1-naphthalenylmethyl)-4-pyrazolecarbonitrile		NOYZXFGYSZASPX-UHFFFAOYSA-N	304.390	CC(C)(C)N1C(=C(C(=N1)CC2=CC=CC3=CC=CC=C32)C#N)N	InChI=1S/C19H20N4/c1-19(2,3)23-18(21)16(12-20)17(22-23)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10H,11,21H2,1-3H3	C19H20N4				lincs	LSM-2666;	;formula	C19H20N4
chebi:74659				N(2),N(2),N(7)-trimethylguanosine 5'-triphosphate(1+)		WNZBBCAPFUNCPO-WOUKDFQISA-O	566.26810	CN(C)c1nc2n(c[n+](C)c2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O	InChI=1S/C13H22N5O14P3/c1-16(2)13-14-10-7(11(21)15-13)17(3)5-18(10)12-9(20)8(19)6(30-12)4-29-34(25,26)32-35(27,28)31-33(22,23)24/h5-6,8-9,12,19-20H,4H2,1-3H3,(H4-,14,15,21,22,23,24,25,26,27,28)/p+1/t6-,8-,9-,12-/m1/s1	N,N,7-trimethylguanosine 5'-(tetrahydrogen triphosphate)	C13H23N5O14P3		chebi:37121		formula	C13H23N5O14P3
chebi:68364				trichagmalin D		InChI=1S/C36H44O13/c1-9-17(2)29(40)49-31-33(6)16-35(42)34(7,22(33)14-23(39)44-8)21-10-12-32(5)25(24(21)28(36(31,35)43)47-19(4)38)26(46-18(3)37)30(41)48-27(32)20-11-13-45-15-20/h9,11,13,15,21-22,26-28,31,42-43H,10,12,14,16H2,1-8H3/b17-9+/t21-,22-,26+,27-,28-,31-,32+,33+,34+,35+,36+/m0/s1	684.72680	C36H44O13	(1R,4R,5S,6S,6aR,8R,9S,9aS,9bS,11aR,12S)-4,5-bis(acetyloxy)-1-(furan-3-yl)-6,6a-dihydroxy-9-(2-methoxy-2-oxoethyl)-8,9a,11a-trimethyl-3-oxo-1,3,4,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-6,8-methanoindeno[5,4-f]isochromen-12-yl (2E)-2-methylbut-2-enoate	COC(=O)C[C@H]1[C@@]2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(C)=O)C4=C1[C@H](OC(C)=O)[C@@]3(O)[C@H]2OC(=O)C(\\C)=C\\C)c1ccoc1	MYVFKKIXMOXVPS-KLCWGGGHSA-N		chebi:51702	chebi:25248	chebi:18946	chebi:47622		pmid	21268637;	;formula	C36H44O13;	;reaxys	21299040
chebi:58774				3-dehydro-L-gulonate 6-phosphate		O[C@@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H](O)C([O-])=O	InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,5,7-8,10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3+,5-/m0/s1	271.09550	3-dehydro-L-gulonate 6-phosphate	6-O-phosphonato-L-xylo-hex-3-ulosonate	C6H8O10P	BDUIIKXSXFDPEC-LWKDLAHASA-K		chebi:63551	chebi:35757		formula	C6H8O10P
chebi:89362				xi-gamma-Undecalactone		InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3	C11H20O2	PHXATPHONSXBIL-UHFFFAOYSA-N	5-heptyloxolan-2-one	CCCCCCCC1CCC(=O)O1	184.276		chebi:25000		hmdb	HMDB38311;	;pmid	24421258;	;formula	C11H20O2
chebi:76408				(3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA(4-)		(R)-3-hydroxy-(11Z,14Z)-icosadienoyl-coenzyme A(4-)	(R)-3-OH-C20:2(omega-6)-CoA(4-)	(3R,11Z,14Z)-3-hydroxyicosadienoyl-coenzyme A(4-)	1069.98500	(3R,11Z,14Z)-3-hydroxyeicosadienoyl-coenzyme A(4-)	MNTSLNSVZACNCX-JPDDAYGWSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,11Z,14Z)-3-hydroxyicosa-11,14-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(R)-3-hydroxy-(11Z,14Z)-icosadienoyl-CoA(4-)	CCCCC\\C=C/C\\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(3R,11Z,14Z)-3-hydroxyeicosadienoyl-CoA(4-)	D-3-OH-C20:2(omega-6)-CoA(4-)	(3R)-hydroxy-(11Z,14Z)-eicosadienoyl-CoA	C41H66N7O18P3S	InChI=1S/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,27-30,34-36,40,49,52-53H,4-7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b9-8-,12-11-/t29-,30-,34-,35-,36+,40-/m1/s1		chebi:57319	chebi:65102		formula	C41H66N7O18P3S
chebi:111133				4-fluoro-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		565.699	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC	InChI=1S/C28H40FN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20-,21+,27-/m0/s1	C28H40FN3O6S	OPIQAKQROYPQNZ-GRWWNZOSSA-N		chebi:24995		lincs	LSM-22576;	;formula	C28H40FN3O6S
chebi:91078				5-aminofluorescein		5-amino-fluorescein	GZAJOEGTZDUSKS-UHFFFAOYSA-N	fluorescein-5-amine	5-amino-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid	fluoresceinamine	N-(fluorescein-5-yl)amine	5-amino-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one	C20H13NO5	347.322	InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2	C12(C=3C(=CC(=CC3)O)OC4=C1C=CC(=C4)O)C=5C(C(O2)=O)=CC(=CC5)N				cas	3326-34-9;	;pdbechem	A4F;	;reaxys	48395;	;formula	C20H13NO5;	;pmid	24722810	26756394	26072740	25278260
chebi:108655				N-[[(2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		JDKUWABUTZZKAJ-WYEJZRMESA-N	C26H37N3O6S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO	519.656	InChI=1S/C26H37N3O6S/c1-18-15-29(19(2)17-30)26(31)14-20-13-21(27(3)4)7-12-24(20)35-25(18)16-28(5)36(32,33)23-10-8-22(34-6)9-11-23/h7-13,18-19,25,30H,14-17H2,1-6H3/t18-,19+,25+/m1/s1		chebi:35358		lincs	LSM-20054;	;formula	C26H37N3O6S
chebi:132399				3-epi-fagomine		(2R,3R,4S)-2-(hydroxymethyl)piperidine-3,4-diol	YZNNBIPIQWYLDM-NGJCXOISSA-N	3-epifagomine	C6H13NO3	147.173	[C@H]1([C@H]([C@H](CCN1)O)O)CO	InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5+,6-/m1/s1		chebi:15734	chebi:35681		cas	156639-77-9;	;reaxys	7072956;	;knapsack	C00049947;	;formula	C6H13NO3;	;pmid	8050098	22207282	9544568	9157194	18323202
chebi:125153				15-methyl-9-hexadecenoic acid 2,3-dihydroxypropyl ester		C20H38O4	InChI=1S/C20H38O4/c1-18(2)14-12-10-8-6-4-3-5-7-9-11-13-15-20(23)24-17-19(22)16-21/h4,6,18-19,21-22H,3,5,7-17H2,1-2H3	LCVIGZGNMQADJV-UHFFFAOYSA-N	CC(C)CCCCC=CCCCCCCCC(=O)OCC(CO)O	342.514		chebi:35759		lincs	LSM-36618;	;formula	C20H38O4
chebi:40				(+)-pinoresinol		358.38510	(+)-pinoresinol	C20H22O6	4,4'-(1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(2-methoxyphenol)	pinoresinol	InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1	HGXBRUKMWQGOIE-AFHBHXEDSA-N	[H][C@]12CO[C@H](c3ccc(O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1ccc(O)c(OC)c1	(7alpha,7'alpha,8alpha,8'alpha)-3,3'-dimethoxy-7,9':7',9-diepoxylignane-4,4'-diol				pmid	8262939	22854967	22818971;	;wikipedia	Pinoresinol;	;kegg	C05366;	;formula	C20H22O6;	;cas	487-36-5;	;reaxys	4238046;	;knapsack	C00007190;	;metacyc	CPD-8905
chebi:58440				quinoline-4-carboxylate		quinoline-4-carboxylate	VQMSRUREDGBWKT-UHFFFAOYSA-M	InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)/p-1	quinoline-4-carboxylic acid(1-)	172.161	quinoline-4-carboxylic acid anion	C10H6NO2	C12=C(N=CC=C1C([O-])=O)C=CC=C2		chebi:35757		beilstein	3905939;	;gmelin	408549;	;formula	C10H6NO2
chebi:86321				3-hydroxyoctanoyl-CoA		3-hydroxycapryloyl-CoA	C29H50N7O18P3S	3-hydroxyoctanoyl-coenzyme A	909.73000	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyoctanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17?,18-,22-,23-,24+,28-/m1/s1	3-hydroxycapryloyl-coenzyme A	CCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	ATVGTMKWKDUCMS-UGRYODIPSA-N		chebi:20060	chebi:61907		reaxys	19104580;	;formula	C29H50N7O18P3S
chebi:68958				klymollin H		InChI=1S/C27H40O11/c1-13(2)19-20-21(27(11-34-27)24(36-15(4)30)22(19)35-14(3)29)17-10-25(6,32)18(33-12-28)8-9-26(7,23(20)37-17)38-16(5)31/h12-13,17-24,32H,8-11H2,1-7H3/t17-,18+,19-,20-,21-,22+,23-,24+,25+,26-,27-/m1/s1	540.59990	PJSHPOHLUBKHTG-ADWFZQLOSA-N	CC(C)[C@@H]1[C@H]2[C@H]3O[C@H](C[C@](C)(O)[C@H](CC[C@@]3(C)OC(C)=O)OC=O)[C@H]2[C@]2(CO2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	C27H40O11	(1S,2S,3S,4R,4aR,5R,6R,9S,10S,12R,12aS)-9-(formyloxy)-10-hydroxy-6,10-dimethyl-4-(propan-2-yl)dodecahydro-2H-spiro[5,12-epoxybenzo[10]annulene-1,2'-oxirane]-2,3,6-triyl triacetate		chebi:32955	chebi:52343	chebi:47622		pmid	22004052;	;formula	C27H40O11;	;reaxys	22123643
chebi:118310				2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(1-methyl-4-imidazolyl)sulfonylamino]-2-oxanyl]-N-(4-phenylphenyl)acetamide		484.570	InChI=1S/C24H28N4O5S/c1-28-14-24(25-16-28)34(31,32)27-21-12-11-20(33-22(21)15-29)13-23(30)26-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,14,16,20-22,27,29H,11-13,15H2,1H3,(H,26,30)/t20-,21-,22-/m1/s1	FWLXELJMTMEYKB-YPAWHYETSA-N	C24H28N4O5S	CN1C=C(N=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4				lincs	LSM-29759;	;formula	C24H28N4O5S
chebi:125149				1-[3-(benzenesulfonyl)-2-(1-piperidinyl)propyl]piperidine		C1CCN(CC1)CC(CS(=O)(=O)C2=CC=CC=C2)N3CCCCC3	FRIIXXSFULMALB-UHFFFAOYSA-N	InChI=1S/C19H30N2O2S/c22-24(23,19-10-4-1-5-11-19)17-18(21-14-8-3-9-15-21)16-20-12-6-2-7-13-20/h1,4-5,10-11,18H,2-3,6-9,12-17H2	350.521	C19H30N2O2S		chebi:35358		lincs	LSM-36613;	;formula	C19H30N2O2S
chebi:109272				4-phenoxy-2-phenyl-5-pyrimidinecarboxylic acid ethyl ester		YXRZPWSCYIXPDK-UHFFFAOYSA-N	320.343	InChI=1S/C19H16N2O3/c1-2-23-19(22)16-13-20-17(14-9-5-3-6-10-14)21-18(16)24-15-11-7-4-8-12-15/h3-13H,2H2,1H3	C19H16N2O3	CCOC(=O)C1=CN=C(N=C1OC2=CC=CC=C2)C3=CC=CC=C3		chebi:35618		lincs	LSM-20669;	;formula	C19H16N2O3
chebi:77463				N-tetracosanoyl hexosylceramide		N-tetracosanoyl-(1<->1)-hexosyl-sphing-4-enine	812.25390	C48H93NO8	POQRWMRXUOPCLD-DNDNSTTKSA-N	InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,41-43,45-48,50-51,53-55H,3-34,36,38-40H2,1-2H3,(H,49,52)/b37-35+/t41-,42+,43?,45?,46?,47?,48?/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC		chebi:23079		pmid	24462247;	;formula	C48H93NO8
chebi:38748				monohydroxyflavanone		C15H12O3	hydroxyflavanone		chebi:24697		formula	C15H12O3
chebi:29300				protide		KLGZELKXQMTEMM-IGMARMGPSA-N	[1H-]	InChI=1S/H/q-1/i1+0	1.00783	p(+)(e(-))2	protide	(1)H(-)	H		chebi:29239		cas	12184-88-2;	;formula	H
chebi:81852				Pentoxazone		C17H17ClFNO4	JZPKLLLUDLHCEL-UHFFFAOYSA-N	353.77300	InChI=1S/C17H17ClFNO4/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10/h7-8,10H,3-6H2,1-2H3	CC(C)=C1OC(=O)N(C1=O)c1cc(OC2CCCC2)c(Cl)cc1F		chebi:35618		cas	110956-75-7;	;kegg	C18592;	;formula	C17H17ClFNO4
chebi:34482				7-Hydroxybenzo[a]pyrene		CNQAYISXCZTDQX-UHFFFAOYSA-N	C20H12O	Oc1cccc2c1cc1ccc3cccc4ccc2c1c34	InChI=1S/C20H12O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1-11,21H	268.309	7-Hydroxybenzo[a]pyrene				cas	37994-82-4;	;kegg	C14558;	;formula	C20H12O
chebi:47005				beta-L-ribose		beta-L-Rib	150.12990	beta-L-ribofuranose	InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m0/s1	C5H10O5	HMFHBZSHGGEWLO-FCAWWPLPSA-N	OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O		chebi:47000		beilstein	1904882;	;formula	C5H10O5
chebi:89886				2-Methoxy-4-methylphenol		Phenol, 4-methyl-2-methoxy	Cresolum drudum	4-Methyl-2-methoxyphenol	3-Methoxy-4-methyl-Phenol	5-Methylguaiacol	4-Methyl guaiacol	Valspice	P-Creosol	InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3	4-Hydroxy-3-methoxy-1-methylbenzene	2-Methoxy-p-cresol	138.164	Creosol	Homocatechol methyl ester	3-Methoxy-4-hydroxytoluene	2-Methoxy-p-Cresol	P-Methylguaicol	4-Methyl-2-methoxyphenol (4-methylguaiacol)	Kreosol	FEMA 2671	2-Methoxy-4-methylphenol, 9CI	2-Methoxy-4-methylphenol (4-methylguaiacol)	PETRWTHZSKVLRE-UHFFFAOYSA-N	1-Hydroxy-2-methoxy-4-methylbenzene	2-Methoxy-4-cresol	Homocatechol monomethyl ether	Homoguaiacol	2-methoxy-4-methylphenol	2-Methoxy-4-methyl-Phenol	C8H10O2	P-Methylguaiacol	CC=1C=CC(=C(C1)OC)O	2-Hydroxy-5-methylanisole	2-Methoxy-4-methylphenol (creosol)	4-Methylguaiacol	4-Hydroxy-3-methoxytoluene	Rohkcrsol		chebi:51683		cas	93-51-6;	;hmdb	HMDB32136;	;pmid	17314143;	;formula	C8H10O2
chebi:72928				cardiolipin 80:11(2-)		CL 80:11	C89H150O17P2	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	1554.0806		chebi:62237		pmid	18454555;	;formula	C89H150O17P2
chebi:58757				(9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoate		UYQGVDXDXBAABN-FQSPHKRJSA-M	C18H29O4	InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1	309.42050	(9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoate	CC\\C=C/C[C@H](OO)\\C=C\\C=C/CCCCCCCC([O-])=O		chebi:35757		formula	C18H29O4
chebi:130269				1-[(2R,3R)-6-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-2-(dimethylamino)ethanone		CN(C)CC(=O)N1[C@H]([C@H](C12CN(C2)CC3=C(C=CC(=C3)F)F)C4=CC=CC=C4)CO	LAHXHGTTXREXQF-RBBKRZOGSA-N	415.477	InChI=1S/C23H27F2N3O2/c1-26(2)12-21(30)28-20(13-29)22(16-6-4-3-5-7-16)23(28)14-27(15-23)11-17-10-18(24)8-9-19(17)25/h3-10,20,22,29H,11-15H2,1-2H3/t20-,22+/m0/s1	C23H27F2N3O2				lincs	LSM-41818;	;formula	C23H27F2N3O2
chebi:94489				6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinecarboxamide		404.319	C19H12F4N4O2	InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29)	C1=CC(=C(C(=C1)F)N(C2=NC(=C(C=C2)C(=O)N)C3=C(C=C(C=C3)F)F)C(=O)N)F	FYSRKRZDBHOFAY-UHFFFAOYSA-N				lincs	LSM-5252;	;formula	C19H12F4N4O2
chebi:93881				4-amino-3-methylbutanoic acid		CZGLBWZXGIAIBU-UHFFFAOYSA-N	C5H11NO2	CC(CC(=O)O)CN	117.147	InChI=1S/C5H11NO2/c1-4(3-6)2-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)				lincs	LSM-4455;	;formula	C5H11NO2
chebi:101314				LSM-12680		InChI=1S/C31H36N2O5/c1-21-15-33(22(2)18-34)31(35)27-11-7-6-10-26(27)25-9-5-4-8-24(25)19-36-30(21)17-32(3)16-23-12-13-28-29(14-23)38-20-37-28/h4-14,21-22,30,34H,15-20H2,1-3H3/t21-,22-,30-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	516.629	VTMUWCMJICVSQX-PWWNZBMUSA-N	C31H36N2O5				lincs	LSM-12680;	;formula	C31H36N2O5
chebi:129434				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		InChI=1S/C37H55N3O6/c1-26-22-40(27(2)25-41)37(43)33-21-31(38-36(42)30-12-7-6-8-13-30)16-19-34(33)46-28(3)11-9-10-20-45-35(26)24-39(4)23-29-14-17-32(44-5)18-15-29/h14-19,21,26-28,30,35,41H,6-13,20,22-25H2,1-5H3,(H,38,42)/t26-,27+,28+,35-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	UVSCGJDGVAXROK-INRPXOMJSA-N	C37H55N3O6	637.851		chebi:24995		lincs	LSM-40985;	;formula	C37H55N3O6
chebi:42508				[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl trihydrogen diphosphate		[H]OP(=O)(O[H])O[P@@](=O)(O[H])OC([H])([H])c1c([H])nc(nc1N([H])[H])C(F)(F)F	C6H8F3N3O7P2	353.08647	InChI=1S/C6H8F3N3O7P2/c7-6(8,9)5-11-1-3(4(10)12-5)2-18-21(16,17)19-20(13,14)15/h1H,2H2,(H,16,17)(H2,10,11,12)(H2,13,14,15)	[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl trihydrogen diphosphate	4-AMINO-2-TRIFLUOROMETHYL-5-HYDROXYMETHYLPYRIMIDINE PYROPHOSPHATE	UKNJCTHTCAKKNG-UHFFFAOYSA-N				pdbechem	FQP;	;formula	C6H8F3N3O7P2
chebi:76383				trans-2-octacosenoyl-CoA(4-)		CCCCCCCCCCCCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C49H84N7O17P3S	IAMWJUVDPJPLLO-UPCCKGTFSA-J	trans-2-octacosenoyl-coenzyme A(4-)	(E)-2-octacosenoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-octacos-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(E)-2-octacosenoyl-coenzyme A(4-)	InChI=1S/C49H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h28-29,36-38,42-44,48,59-60H,4-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-4/b29-28+/t38-,42-,43-,44+,48-/m1/s1	1168.21400	(2E)-octacosenoyl-CoA		chebi:58856		formula	C49H84N7O17P3S
chebi:48385				5-nitrovanillin		InChI=1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3	C8H7NO5	ZEHYRTJBFMZHCY-UHFFFAOYSA-N	4-hydroxy-3-methoxy-5-nitro-benzaldehyde	3-methoxy-4-hydroxy-5-nitrobenzaldehyde	197.14490	[H]C(=O)c1cc(OC)c(O)c(c1)[N+]([O-])=O	4-hydroxy-3-methoxy-5-nitrobenzaldehyde		chebi:86421	chebi:22698		cas	6635-20-7;	;beilstein	1973746;	;reaxys	1973746;	;formula	C8H7NO5;	;patent	WO2005063693
chebi:40440				methyl 4-\{[(\{[(2R,5S)-5-\{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl\}pyrrolidin-2-yl]methyl\}amino)carbonyl]amino\}benzoate		methyl 4-[({[(2R,5S)-5-{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate	C20H29N5O4	[H]N([H])C([H])([H])[C@@]1([H])N(C(=O)[C@@]2([H])N([H])[C@@]([H])(C([H])([H])N([H])C(=O)N([H])c3c([H])c([H])c(c([H])c3[H])C(=O)OC([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C1([H])[H]	403.47556	USDCNOQKDUFKRD-IKGGRYGDSA-N	METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE	InChI=1S/C20H29N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-12,21H2,1H3,(H2,22,24,28)/t15-,16+,17+/m1/s1		chebi:36054		pdbechem	AAF;	;formula	C20H29N5O4
chebi:107128				3-acetyl-7-methoxy-1-benzopyran-2-one		CC(=O)C1=CC2=C(C=C(C=C2)OC)OC1=O	C12H10O4	InChI=1S/C12H10O4/c1-7(13)10-5-8-3-4-9(15-2)6-11(8)16-12(10)14/h3-6H,1-2H3	218.206	HJRFKKRMCGZIOA-UHFFFAOYSA-N				lincs	LSM-18482;	;formula	C12H10O4
chebi:128741				(6R,7S,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-4-ethylsulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C23H30N2O4S	430.562	CCS(=O)(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CCCCC4	CGCMBOVQMWYHMO-FUDKSRODSA-N	InChI=1S/C23H30N2O4S/c1-2-30(28,29)24-14-20-23(21(16-26)25(20)22(27)15-24)19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h10-13,17,20-21,23,26H,2-7,14-16H2,1H3/t20-,21-,23-/m0/s1				lincs	LSM-40295;	;formula	C23H30N2O4S
chebi:59688				(R)-cyclopentolate		2-(dimethylamino)ethyl (2R)-(1-hydroxycyclopentyl)(phenyl)ethanoate	CN(C)CCOC(=O)[C@H](c1ccccc1)C1(O)CCCC1	291.38530	SKYSRIRYMSLOIN-HNNXBMFYSA-N	InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3/t15-/m0/s1	C17H25NO3		chebi:4024		formula	C17H25NO3
chebi:235				(5,12,13-Triaza-indeno[1,2-b]anthracen-13-yl)-acetic acid ethylester		(5,12,13-Triaza-indeno[1,2-b]anthracen-13-yl)-acetic acid ethyl ester	C22H17N3O2	CCOC(=O)Cn1c2ccccc2c2nc3cc4ccccc4cc3nc12	355.390	InChI=1S/C22H17N3O2/c1-2-27-20(26)13-25-19-10-6-5-9-16(19)21-22(25)24-18-12-15-8-4-3-7-14(15)11-17(18)23-21/h3-12H,2,13H2,1H3	AKCPGFVZRKPWCP-UHFFFAOYSA-N		chebi:23990		kegg	C11568;	;formula	C22H17N3O2
chebi:72064				phosphatidylserine 36:0(1-)		PS(36:0)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	791.0670	phosphatidylserine(36:0)	C42H81NO10P	PS 36:0		chebi:57262		formula	C42H81NO10P
chebi:58218				9-riburonosylhypoxanthine(1-)		C10H9N4O6	9-(beta-D-ribofuranosyluronosyl)-1,9-dihydro-6H-purin-6-one	YALKLGGFZOUJBN-SOVPELCUSA-M	9-riburonosylhypoxanthine	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C([O-])=O)n1cnc2c1nc[nH]c2=O	InChI=1S/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/p-1/t4-,5+,6-,9+/m0/s1	9-riburonosylhypoxanthine anion	281.20170		chebi:36059		formula	C10H9N4O6
chebi:72447				2-deoxystreptamine(1+)		C6H15N2O3	2-DEOXY-D-STREPTAMINE	N[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O	(1R,2S,3R,4R,5S)-5-amino-2,3,4-trihydroxycyclohexanaminium	163.19490	InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+1/t2-,3+,4+,5-,6-	DTFAJAKTSMLKAT-JDCCYXBGSA-O	2-deoxystreptaminium(1+)	2-deoxystreptaminium monocation	2-deoxystreptamine monocation				pdbechem	NEB;	;formula	C6H15N2O3
chebi:143310				3-\{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl\}propanoic acid		3-{4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}propionic acid	C15H23NO4	InChI=1S/C15H23NO4/c1-11(2)16-9-13(17)10-20-14-6-3-12(4-7-14)5-8-15(18)19/h3-4,6-7,11,13,16-17H,5,8-10H2,1-2H3,(H,18,19)	CC(C)NCC(O)COc1ccc(CCC(O)=O)cc1	3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid	281.34740	ILSCWPMGTDPATI-UHFFFAOYSA-N		chebi:23981	chebi:33575		cas	81148-15-4;	;reaxys	5284008;	;formula	C15H23NO4
chebi:68234		chebi:7057		myristicin		BNWJOHGLIBDBOB-UHFFFAOYSA-N	COc1cc(CC=C)cc2OCOc12	192.21120	C11H12O3	1,3-Benzodioxole, 4-methoxy-6-(2-propenyl)-	Myristicin	6-Allyl-4-methoxy-1,3-benzodioxole	InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3	Benzene, 5-allyl-1-methoxy-2,3-(methylenedioxy)-				cas	607-91-0;	;kegg	C10480;	;knapsack	C00002762;	;pmid	20879744	21049975;	;formula	C11H12O3
chebi:9635				toremifene		toremifeno	InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-	C26H28ClNO	2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine	CN(C)CCOc1ccc(cc1)C(\\c1ccccc1)=C(\\CCCl)c1ccccc1	XFCLJVABOIYOMF-QPLCGJKRSA-N	405.95936	toremifene	toremifenum		chebi:35618	chebi:32876		wikipedia	Toremifene;	;kegg	C08166	D08620;	;formula	C26H28ClNO;	;patent	EP95875	US4696949;	;cas	89778-26-7;	;drugbank	DB00539
chebi:112575				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester		MNAJUJYQFCFYAB-AOIWGVFYSA-N	C21H37N5O5	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OCC(C)C)[C@@H](C)CO	439.550	InChI=1S/C21H37N5O5/c1-15(2)13-31-21(29)24(5)11-19-16(3)10-25(17(4)12-27)20(28)7-6-8-26-18(14-30-19)9-22-23-26/h9,15-17,19,27H,6-8,10-14H2,1-5H3/t16-,17+,19+/m1/s1		chebi:24995		lincs	LSM-23985;	;formula	C21H37N5O5
chebi:123111				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		InChI=1S/C24H27N3O6/c28-14-21-23-19(11-17(32-21)12-22(29)27-6-8-31-9-7-27)18-10-16(3-4-20(18)33-23)26-24(30)15-2-1-5-25-13-15/h1-5,10,13,17,19,21,23,28H,6-9,11-12,14H2,(H,26,30)/t17-,19+,21-,23-/m0/s1	HOUMZMKGURXYQW-FTJYFCJYSA-N	C1COCCN1C(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	453.489	C24H27N3O6				lincs	LSM-34554;	;formula	C24H27N3O6
chebi:38570				2,3,5-trimethylphenol		InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3	1-Hydroxy-2,3,5-trimethylbenzene	Isopseudocumenol	136.19098	Cc1cc(C)c(C)c(O)c1	C9H12O	2,3,5-trimethylphenol	OGRAOKJKVGDSFR-UHFFFAOYSA-N				cas	697-82-5;	;beilstein	2042210;	;formula	C9H12O
chebi:106011				N-(1-propyl-3-pyrazolo[3,4-b]quinolinyl)butanamide		InChI=1S/C17H20N4O/c1-3-7-15(22)19-16-13-11-12-8-5-6-9-14(12)18-17(13)21(20-16)10-4-2/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,19,20,22)	OPMLPKQTOYWIOF-UHFFFAOYSA-N	296.368	CCCC(=O)NC1=NN(C2=NC3=CC=CC=C3C=C12)CCC	C17H20N4O				lincs	LSM-17372;	;formula	C17H20N4O
chebi:21944				O-beta-D-glucosyl-9-ribosylzeatin		O-beta-D-glucosyl-9-ribosylzeatin		chebi:38644		formula	
chebi:70927				N-(2-hydroxydocosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		InChI=1S/C44H91N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-42(48)44(50)45-40(38-54-55(51,52)53-37-36-46(4,5)6)43(49)41(47)34-31-28-25-23-22-24-27-30-33-39(2)3/h39-43,47-49H,7-38H2,1-6H3,(H-,45,50,51,52)/t40-,41+,42?,43-/m0/s1	807.17570	NAWGMTUIXJVSKX-YIWOKQJZSA-N	C44H91N2O8P	4-hydroxy-N-(2-hydroxydocosanoyl)-15-methylhexadecasphinganine-1-phosphocholine	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C		chebi:70776		formula	C44H91N2O8P
chebi:71603				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-alpha-D-GalpNAc6S		HYRSALCAGYOCTO-HGZOWQQDSA-N	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-alpha-D-galactopyranose	754.66600	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	C25H42N2O22S	Neu5Acalpha2-3Galbeta1-3[6OSO3]GalNAcalpha	Neu5Aca2-3Galb1-3(6S)GalNAca	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-alpha-D-GalNAc6S	InChI=1S/C25H42N2O22S/c1-7(30)26-13-9(32)3-25(24(39)40,48-20(13)15(34)10(33)4-28)49-21-16(35)11(5-29)46-23(18(21)37)47-19-14(27-8(2)31)22(38)45-12(17(19)36)6-44-50(41,42)43/h9-23,28-29,32-38H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,39,40)(H,41,42,43)/t9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22-,23-,25-/m0/s1	alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-6-O-sulfo-alpha-D-galactosamine		chebi:37909		pmid	19443021	25568069;	;formula	C25H42N2O22S
chebi:66344				Urceolatin		C21H12Br2O6	Oc1cc(Cc2c(O)c(O)c3oc4c(O)c(Br)cc5ccc2c3c45)cc(Br)c1O	InChI=1S/C21H12Br2O6/c22-11-4-7(5-13(24)17(11)26)3-10-9-2-1-8-6-12(23)18(27)20-14(8)15(9)21(29-20)19(28)16(10)25/h1-2,4-6,24-28H,3H2	MUCAQKAQNJJHBH-UHFFFAOYSA-N	6-Bromo-1-(3-bromo-4,5-dihydroxybenzyl)phenanthro[4,5-bcd]furan-2,3,5-triol	520.12400		chebi:25962		pmid	18324823;	;formula	C21H12Br2O6
chebi:36147				oxo dicarboxylate		oxo-dicarboxylic acid dianion	oxo dicarboxylates	oxo-dicarboxylic acid dianions		chebi:28965		
chebi:65905				(1S,3S,4R,7S,8S,11S,12S,13S,15R,20R)-7-formamido-20-isocyanoisocycloamphilectane		XBSPNOJIQRUQDQ-OXEUSEQRSA-N	N-[(1S,3aR,4S,5aS,7R,8R,8aS,10aS,10bS,10cS)-8-isocyano-1,4,7,8-tetramethylhexadecahydropyren-1-yl]formamide	342.51820	[H][C@@]12C[C@H](C)[C@@]3([H])CC[C@](C)(NC=O)[C@@]4([H])CC[C@@]([H])([C@]1([H])[C@]34[H])[C@](C)([N+]#[C-])[C@H](C)C2	InChI=1S/C22H34N2O/c1-13-10-15-11-14(2)22(4,23-5)18-7-6-17-20(19(15)18)16(13)8-9-21(17,3)24-12-25/h12-20H,6-11H2,1-4H3,(H,24,25)/t13-,14+,15-,16+,17-,18-,19+,20+,21-,22+/m0/s1	C22H34N2O		chebi:24079		pmid	19199790;	;formula	C22H34N2O;	;reaxys	19756168
chebi:57651				2-deoxy-D-ribose 5-phosphate(2-)		212.09450	O[C@H](COP([O-])([O-])=O)[C@@H](O)CC=O	2-deoxy-D-ribose 5-phosphate	2-deoxy-D-erythro-pentose 5-phosphate	2-deoxy-5-O-phosphonato-D-erythro-pentose	C5H9O7P	2-deoxy-D-ribose 5-phosphate dianion	InChI=1S/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)/p-2/t4-,5+/m0/s1	ALQNUOMIEBHXQG-CRCLSJGQSA-L				beilstein	3670922;	;formula	C5H9O7P
chebi:59210				alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp		Neu5Aca2-8Neu5Aca2-3Galb1-4Glcb	N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucose	alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucose	InChI=1S/C34H56N2O27/c1-9(41)35-17-11(43)3-33(31(53)54,61-26(17)19(46)13(45)5-37)60-15(7-39)21(48)27-18(36-10(2)42)12(44)4-34(62-27,32(55)56)63-28-20(47)14(6-38)58-30(24(28)51)59-25-16(8-40)57-29(52)23(50)22(25)49/h11-30,37-40,43-52H,3-8H2,1-2H3,(H,35,41)(H,36,42)(H,53,54)(H,55,56)/t11-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28-,29+,30-,33+,34-/m0/s1	disialyllactose	GD3 carbohydrate moiety	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO	IESOVNOGVZBLMG-BUZVEHKISA-N	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	Neu5Acalpha2-8Neu5Acalpha2-3Galbeta1-4Glcbeta	C34H56N2O27	924.80560	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc				beilstein	5326295;	;pmid	14960498	25568069	19443021	12183547	21683945;	;formula	C34H56N2O27;	;reaxys	5236295
chebi:107177				1-butyl-3-[(3-methyl-2-thiophenyl)methylideneamino]thiourea		SUTWUYBMBWPLMW-UHFFFAOYSA-N	C11H17N3S2	255.405	CCCCNC(=S)NN=CC1=C(C=CS1)C	InChI=1S/C11H17N3S2/c1-3-4-6-12-11(15)14-13-8-10-9(2)5-7-16-10/h5,7-8H,3-4,6H2,1-2H3,(H2,12,14,15)				lincs	LSM-18531;	;formula	C11H17N3S2
chebi:105171				[2-(2-methoxyethyl)-1-piperidinyl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-3-isoxazolyl]methanone		COCCC1CCCCN1C(=O)C2=NOC(=C2)COC3=CC=C(C=C3)N4C=NC=N4	411.455	C21H25N5O4	InChI=1S/C21H25N5O4/c1-28-11-9-16-4-2-3-10-25(16)21(27)20-12-19(30-24-20)13-29-18-7-5-17(6-8-18)26-15-22-14-23-26/h5-8,12,14-16H,2-4,9-11,13H2,1H3	FXRABYUGBARJNR-UHFFFAOYSA-N				lincs	LSM-16534;	;formula	C21H25N5O4
chebi:129537				LSM-41088		CN1CCCC(=O)N(C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C	C23H31N3O5	429.510	QFSKOESEFSVCGT-YYWHXJBOSA-N	InChI=1S/C23H31N3O5/c1-25-11-4-5-22(27)26(2)15-21-20(29-3)9-7-17(31-21)10-12-30-19-8-6-16(14-24)13-18(19)23(25)28/h6,8,13,17,20-21H,4-5,7,9-12,15H2,1-3H3/t17-,20-,21-/m0/s1		chebi:24995		lincs	LSM-41088;	;formula	C23H31N3O5
chebi:120437				N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]cyclohexanecarboxamide		C1CCC(CC1)C(=O)NC2=NN=C(O2)C3=CC4=C(CCCC4)C=C3	C19H23N3O2	325.406	SXHGZODTZKJJSW-UHFFFAOYSA-N	InChI=1S/C19H23N3O2/c23-17(14-7-2-1-3-8-14)20-19-22-21-18(24-19)16-11-10-13-6-4-5-9-15(13)12-16/h10-12,14H,1-9H2,(H,20,22,23)				lincs	LSM-31880;	;formula	C19H23N3O2
chebi:124269				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		InChI=1S/C34H41N3O4/c1-23-19-37(24(2)22-38)33(39)18-29-17-30(35-34(40)28-13-14-28)15-16-31(29)41-32(23)21-36(3)20-25-9-11-27(12-10-25)26-7-5-4-6-8-26/h4-12,15-17,23-24,28,32,38H,13-14,18-22H2,1-3H3,(H,35,40)/t23-,24+,32+/m1/s1	C34H41N3O4	555.708	VPBPSAFWKPFOOJ-FXZPAHAQSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO				lincs	LSM-35711;	;formula	C34H41N3O4
chebi:68035				Bathymodiolamide A		2-Deoxy-2-(dodecanoylamino)-4-O-[(6Z,9Z,12Z)-6,9,12-hexadecatrienoyl]-5-O-palmitoyl-L-arabinitol	[(2S,3R,4S)-4-(dodecanoylamino)-2-[(6Z,9Z,12Z)-hexadeca-6,9,12-trienoyl]oxy-3,5-dihydroxypentyl] hexadecanoate	C49H89NO7	804.23350	CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCC\\C=C/C\\C=C/C\\C=C/CCC)[C@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC	ZWRWCDYNQPJUJY-MWNPFMMGSA-N	InChI=1S/C49H89NO7/c1-4-7-10-13-16-19-21-23-25-28-31-34-37-40-47(53)56-43-45(57-48(54)41-38-35-32-29-26-24-22-20-17-14-11-8-5-2)49(55)44(42-51)50-46(52)39-36-33-30-27-18-15-12-9-6-3/h11,14,20,22,26,29,44-45,49,51,55H,4-10,12-13,15-19,21,23-25,27-28,30-43H2,1-3H3,(H,50,52)/b14-11-,22-20-,29-26-/t44-,45-,49+/m0/s1		chebi:35748		pmid	21222464;	;formula	C49H89NO7
chebi:93497				LSM-3918		444.530	InChI=1S/C25H28N6O2/c32-23(19-31-24-21(9-4-11-27-24)30-14-5-10-22(30)25(31)33)26-12-6-13-28-15-17-29(18-16-28)20-7-2-1-3-8-20/h1-5,7-11,14H,6,12-13,15-19H2,(H,26,32)	C1CN(CCN1CCCNC(=O)CN2C3=C(C=CC=N3)N4C=CC=C4C2=O)C5=CC=CC=C5	KMARMZLDSPVBTN-UHFFFAOYSA-N	C25H28N6O2				lincs	LSM-3918;	;formula	C25H28N6O2
chebi:114829				N-[5-methyl-2-(4-methylphenyl)-3-pyrazolyl]-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c][1]benzopyran-9-yl)oxy]acetamide		CC1=CC=C(C=C1)N2C(=CC(=N2)C)NC(=O)COC3=CC(=CC4=C3C5=C(CCC5)C(=O)O4)C	443.495	InChI=1S/C26H25N3O4/c1-15-7-9-18(10-8-15)29-23(13-17(3)28-29)27-24(30)14-32-21-11-16(2)12-22-25(21)19-5-4-6-20(19)26(31)33-22/h7-13H,4-6,14H2,1-3H3,(H,27,30)	C26H25N3O4	UZSRYNVWOXCPDV-UHFFFAOYSA-N				lincs	LSM-26291;	;formula	C26H25N3O4
chebi:93985				8,10-dimethyl-4-(2-methylphenyl)-1,3-dihydropyrido[2,3]thieno[2,4-d][1,4]diazepine-2,5-dione		351.424	C19H17N3O2S	CC1=CC=CC=C1N2CC(=O)NC3=C(C2=O)SC4=C3C(=CC(=N4)C)C	YNBVPCLRBJFCEA-UHFFFAOYSA-N	InChI=1S/C19H17N3O2S/c1-10-6-4-5-7-13(10)22-9-14(23)21-16-15-11(2)8-12(3)20-18(15)25-17(16)19(22)24/h4-8H,9H2,1-3H3,(H,21,23)				lincs	LSM-4570;	;formula	C19H17N3O2S
chebi:19225				2'-(S-L-cysteinyl)-L-histidine		2'-(S-L-cysteinyl)-L-histidine	274.29700	N[C@@H](CSc1nc(C[C@H](N)C(O)=O)c[nH]1)C(O)=O	2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-L-histidine	(S)-2-amino-3-[2-((R)-2-amino-2-carboxyethyl)thioimidazol-4-yl]propanoic acid	S-(2'-histidyl)cysteine	InChI=1S/C9H14N4O4S/c10-5(7(14)15)1-4-2-12-9(13-4)18-3-6(11)8(16)17/h2,5-6H,1,3,10-11H2,(H,12,13)(H,14,15)(H,16,17)/t5-,6-/m0/s1	FCRXZCXRHDQWHP-WDSKDSINSA-N	C9H14N4O4S		chebi:16385	chebi:35692	chebi:84076	chebi:83822		formula	C9H14N4O4S
chebi:96001				3-(4-fluorophenyl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO	C29H34FN3O5S	555.663	InChI=1S/C29H34FN3O5S/c1-19-7-5-6-8-25(19)22-9-14-28-26(15-22)38-27(20(2)16-33(21(3)18-34)39(28,36)37)17-32(4)29(35)31-24-12-10-23(30)11-13-24/h5-15,20-21,27,34H,16-18H2,1-4H3,(H,31,35)/t20-,21-,27+/m0/s1	RIEPFGYATXCXRE-NOMHHCBYSA-N				lincs	LSM-7380;	;formula	C29H34FN3O5S
chebi:128375				[(1S)-1-(hydroxymethyl)-7-methoxy-1'-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]yl]-(4-oxanyl)methanone		C23H31N3O4	InChI=1S/C23H31N3O4/c1-29-16-2-3-17-18(12-16)25-21-19(13-27)24-14-23(20(17)21)6-8-26(9-7-23)22(28)15-4-10-30-11-5-15/h2-3,12,15,19,24-25,27H,4-11,13-14H2,1H3/t19-/m1/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@H](NCC34CCN(CC4)C(=O)C5CCOCC5)CO	QCPCXFRNGVFKGK-LJQANCHMSA-N	413.511				lincs	LSM-39930;	;formula	C23H31N3O4
chebi:124605				N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methoxybenzenesulfonamide		491.602	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CN(C)C)[C@H](C)CO	IFPHIOSYEQPMRT-MFEFFIJZSA-N	C24H33N3O6S	InChI=1S/C24H33N3O6S/c1-16-13-27(17(2)15-28)24(29)21-12-18(6-11-22(21)33-23(16)14-26(3)4)25-34(30,31)20-9-7-19(32-5)8-10-20/h6-12,16-17,23,25,28H,13-15H2,1-5H3/t16-,17+,23-/m0/s1		chebi:35358		lincs	LSM-36047;	;formula	C24H33N3O6S
chebi:521391				(R)-nomifensine		(4R)-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine	InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m1/s1	C16H18N2	(+)-Nomiphensine	238.32750	CN1C[C@H](c2ccccc2)c2cccc(N)c2C1	XXPANQJNYNUNES-CQSZACIVSA-N	(R)-1,2,3,4-Tetrahydro-2-methyl-4-phenyl-8-isoquinolinamine	(+)-Nomifensine		chebi:116225		beilstein	3593187;	;cas	89664-20-0;	;reaxys	3593187;	;formula	C16H18N2;	;pmid	1502708
chebi:130276				[(1S)-7-methoxy-2-methyl-1'-[(1-methyl-4-imidazolyl)sulfonyl]-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		CN1CC2(CCN(CC2)S(=O)(=O)C3=CN(C=N3)C)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC	C22H29N5O4S	459.564	RYBVUVRUGVCQGA-GOSISDBHSA-N	InChI=1S/C22H29N5O4S/c1-25-11-19(23-14-25)32(29,30)27-8-6-22(7-9-27)13-26(2)18(12-28)21-20(22)16-5-4-15(31-3)10-17(16)24-21/h4-5,10-11,14,18,24,28H,6-9,12-13H2,1-3H3/t18-/m1/s1				lincs	LSM-41825;	;formula	C22H29N5O4S
chebi:81063				Penicillin F		C14H20N2O4S	312.38500	QRLCJUNAKLMRGP-ZTWGYATJSA-N	2-Pentenylpenicillin	CC\\C=C\\CC(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O	InChI=1S/C14H20N2O4S/c1-4-5-6-7-8(17)15-9-11(18)16-10(13(19)20)14(2,3)21-12(9)16/h5-6,9-10,12H,4,7H2,1-3H3,(H,15,17)(H,19,20)/b6-5+/t9-,10+,12-/m1/s1		chebi:17334		cas	118-53-6;	;kegg	C17402;	;formula	C14H20N2O4S
chebi:127739				N-[[(2R,3S,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]propanamide		330.422	InChI=1S/C19H26N2O3/c1-2-17(23)20-11-15-18(13-7-4-3-5-8-13)16(12-22)21(15)19(24)14-9-6-10-14/h3-5,7-8,14-16,18,22H,2,6,9-12H2,1H3,(H,20,23)/t15-,16+,18-/m0/s1	C19H26N2O3	CCC(=O)NC[C@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3	USKATFAIQYPQIB-JZXOWHBKSA-N				lincs	LSM-39296;	;formula	C19H26N2O3
chebi:91620				LSM-1442		VSJKWCGYPAHWDS-UHFFFAOYSA-N	CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O	InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3	C20H16N2O4	348.353				lincs	LSM-1442;	;formula	C20H16N2O4
chebi:95126				2-[2-(aminomethyl)cyclohexyl]acetic acid		C9H17NO2	C1CCC(C(C1)CC(=O)O)CN	VMTBKRPFIUIKPK-UHFFFAOYSA-N	InChI=1S/C9H17NO2/c10-6-8-4-2-1-3-7(8)5-9(11)12/h7-8H,1-6,10H2,(H,11,12)	171.237				lincs	LSM-6394;	;formula	C9H17NO2
chebi:31927				Nystatin A3		IKYMLQOHQLVORI-PLAPNZKPSA-N	InChI=1S/C53H85NO20/c1-29-18-16-14-12-10-8-6-7-9-11-13-15-17-19-37(72-52-49(65)46(54)48(64)33(5)71-52)25-42-45(51(66)67)41(61)28-53(68,74-42)27-40(60)38(58)21-20-34(55)22-35(56)23-36(57)24-43(62)69-31(3)30(2)50(29)73-44-26-39(59)47(63)32(4)70-44/h6-7,9,11-19,29-42,44-50,52,55-61,63-65,68H,8,10,20-28,54H2,1-5H3,(H,66,67)/b7-6+,11-9+,14-12+,15-13+,18-16+,19-17+/t29-,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,44?,45+,46-,47-,48+,49-,50+,52-,53+/m0/s1	Nystatin A3	1056.239	C[C@@H]1OC(C[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](C)\\C=C\\C=C\\CC\\C=C\\C=C\\C=C\\C=C\\[C@@H](C[C@@H]2O[C@@](O)(C[C@H](O)[C@H]2C(O)=O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@@H]1C)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N)[C@@H]1O	C53H85NO20		chebi:25106		cas	62997-67-5;	;kegg	C12156;	;formula	C53H85NO20
chebi:104320				3,3,3-trifluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		GPEXLPSANWTTMU-DRSNIGMVSA-N	InChI=1S/C26H36F3N3O6/c1-16-13-32(24(34)18-7-9-37-10-8-18)17(2)15-38-21-6-5-19(30-23(33)12-26(27,28)29)11-20(21)25(35)31(3)14-22(16)36-4/h5-6,11,16-18,22H,7-10,12-15H2,1-4H3,(H,30,33)/t16-,17-,22-/m1/s1	543.577	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCOCC3	C26H36F3N3O6		chebi:24995		lincs	LSM-15685;	;formula	C26H36F3N3O6
chebi:102539				1-(3,5-dimethyl-4-isoxazolyl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C23H33N5O5/c1-13-10-24-14(2)12-32-19-9-17(25-23(30)26-21-15(3)27-33-16(21)4)7-8-18(19)22(29)28(5)11-20(13)31-6/h7-9,13-14,20,24H,10-12H2,1-6H3,(H2,25,26,30)/t13-,14-,20+/m0/s1	459.540	RYHWAKGNXXOPFN-PJSUUKDQSA-N	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C	C23H33N5O5		chebi:24995		lincs	LSM-13886;	;formula	C23H33N5O5
chebi:580387		chebi:39500		2'-deoxyadenosine 3'-monophosphate		Nc1ncnc2n(cnc12)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](CO)O1	C10H14N5O6P	331.22180	2'-Deoxy-3'-AMP	UEUPTUCWIHOIMK-RRKCRQDMSA-N	2'-deoxy-3'-adenylic acid	2'-Deoxy-3'-adenosine monophosphate	InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(6(2-16)20-7)21-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1		chebi:36992		beilstein	56782;	;cas	15731-72-3;	;pdbechem	101;	;formula	C10H14N5O6P	331.22180
chebi:49055				4-phosphoerythronic acid		rel-(2R,3R)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid	C4H9O8P	4-O-phosphonoerythronic acid				formula	C4H9O8P
chebi:95915				(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C16H29N5O3	InChI=1S/C16H29N5O3/c1-12-8-21(13(2)10-22)16(23)5-4-6-20-9-14(18-19-20)11-24-15(12)7-17-3/h9,12-13,15,17,22H,4-8,10-11H2,1-3H3/t12-,13-,15+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CNC)N=N2)[C@@H](C)CO	DOGJCEWMCMFHOH-KCQAQPDRSA-N	339.434		chebi:24995		lincs	LSM-7294;	;formula	C16H29N5O3
chebi:17877		chebi:4957	chebi:42427	chebi:13316	chebi:21126		FADH2		1,5-dihydro-FAD	flavin adenine dinucleotide (reduced)	DIHYDROFLAVINE-ADENINE DINUCLEOTIDE	adenosine 5'-(3-{D-ribo-5-[7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl} dihydrogen diphosphate)	787.56598	YPZRHBJKEMOYQH-UYBVJOGSSA-N	FADH2	C27H35N9O15P2	Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C	InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1		chebi:24040		beilstein	1208989;	;cas	1910-41-4;	;pdbechem	FDA;	;kegg	C01352;	;formula	C27H35N9O15P2
chebi:88212				lead(II) chloride		Cl2Pb	InChI=1S/2ClH.Pb/h2*1H;/q;;+2/p-2	Lead dichloride	Plumbous chloride	dichloro-lambda(2)-plumbane	lead chloride	278.123	PbCl2	lead(2+) dichloride	[Pb](Cl)Cl	HWSZZLVAJGOAAY-UHFFFAOYSA-L	Lead(2+) chloride				cas	7758-95-4;	;wikipedia	Lead(II)_chloride;	;reaxys	3902843	8128172;	;formula	Cl2Pb;	;pmid	11345460
chebi:35397				tartrate(1-)		rel-(2R,3R)-3-carboxy-2,3-dihydroxypropanoate	C4H5O6	149.07890		chebi:48929		formula	C4H5O6
chebi:3445				Cascarillin		C22H32O7	Cascarillin	ZOWKQQIGQBVKSV-BZLLESMPSA-N	408.486	C[C@@H]1[C@@H](C[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@]1(C[C@@H](O)c1ccoc1)C=O)OC(C)=O	InChI=1S/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3/t13-,16-,17-,18+,19-,20-,21+,22-/m1/s1				cas	10118-56-6;	;kegg	C09071;	;knapsack	C00003412;	;formula	C22H32O7
chebi:109079				2-[1-[(4-chlorophenyl)-oxomethyl]-5-methoxy-2-methyl-3-indolyl]-N-[(2-hydroxy-5-nitrophenyl)methyl]acetamide		TWKARRBOKOIBHF-UHFFFAOYSA-N	507.923	C26H22ClN3O6	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)NCC4=C(C=CC(=C4)[N+](=O)[O-])O	InChI=1S/C26H22ClN3O6/c1-15-21(13-25(32)28-14-17-11-19(30(34)35)7-10-24(17)31)22-12-20(36-2)8-9-23(22)29(15)26(33)16-3-5-18(27)6-4-16/h3-12,31H,13-14H2,1-2H3,(H,28,32)		chebi:75884		lincs	LSM-20477;	;formula	C26H22ClN3O6
chebi:106704				N-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		C24H31N5O5	469.534	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	InChI=1S/C24H31N5O5/c1-15-12-29(17(3)30)16(2)14-34-21-10-18(27-23(31)20-11-25-8-9-26-20)6-7-19(21)24(32)28(4)13-22(15)33-5/h6-11,15-16,22H,12-14H2,1-5H3,(H,27,31)/t15-,16+,22-/m0/s1	OXKAOHVNWAVCBO-DMPWYTOCSA-N		chebi:24995		lincs	LSM-18062;	;formula	C24H31N5O5
chebi:115707				2-(3,4-dimethoxyphenyl)-N-[3-(3-nitrophenyl)prop-2-enylideneamino]acetamide		369.372	SBCWZYDVFQSFID-UHFFFAOYSA-N	InChI=1S/C19H19N3O5/c1-26-17-9-8-15(12-18(17)27-2)13-19(23)21-20-10-4-6-14-5-3-7-16(11-14)22(24)25/h3-12H,13H2,1-2H3,(H,21,23)	C19H19N3O5	COC1=C(C=C(C=C1)CC(=O)NN=CC=CC2=CC(=CC=C2)[N+](=O)[O-])OC		chebi:51681		lincs	LSM-27164;	;formula	C19H19N3O5
chebi:66515				sorocenol H		648.69770	InChI=1S/C39H36O9/c1-19(2)4-8-26-30(42)11-10-27(38(26)46)39(47)36-28(25-9-7-23(40)17-31(25)43)12-20(3)13-29(36)37-32(44)14-22(15-33(37)45)34-16-21-5-6-24(41)18-35(21)48-34/h4-7,9-11,13-18,28-29,36,40-46H,8,12H2,1-3H3/t28-,29+,36+/m0/s1	C39H36O9	SEHVRKPXIDOTRX-CMUUVTEDSA-N	[(1R,2R,6R)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl][2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methanone	CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](CC(C)=C[C@H]2c2c(O)cc(cc2O)-c2cc3ccc(O)cc3o2)c2ccc(O)cc2O)c1O		chebi:76224		pmid	18847244;	;formula	C39H36O9;	;reaxys	19203598
chebi:27530		chebi:20376	chebi:1839		4-hydroxy-2-oxohexanoic acid		2-Oxo-4-hydroxycapronsaeure	4-Hydroxy-2-oxohexanoate	146.14120	4-hydroxy-2-oxohexanoic acid	ALFQPWXBAWHVDP-UHFFFAOYSA-N	CCC(O)CC(=O)C(O)=O	C6H10O4	4-hydroxy-2-oxocaproic acid	4-Hydroxy-2-oxohexanoic acid	InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)		chebi:35970	chebi:35910	chebi:24654	chebi:59644		kegg	C06762;	;reaxys	2637006;	;formula	C6H10O4;	;lipid_maps_instance	LMFA01050343
chebi:6220				alpha-L-fucose 1-phosphate		PTVXQARCLQPGIR-KGJVWPDLSA-N	L-Fuculose 1-phosphate	6-deoxy-1-O-phosphono-alpha-L-galactopyranose	6-deoxy-alpha-L-galactopyranose 1-(dihydrogen phosphate)	C[C@@H]1O[C@@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O	C6H13O8P	InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3+,4+,5-,6-/m0/s1	244.13638	alpha-L-fucopyranose 1-(dihydrogen phosphate)		chebi:28319		beilstein	1430295;	;kegg	C01099;	;formula	C6H13O8P
chebi:120063				3-(4-chlorophenyl)sulfonyl-2-imino-1-(2-phenylethyl)-5-dipyrido[1,2-d:3',4'-f]pyrimidinone		490.963	QLHJQNXXGKSYLT-UHFFFAOYSA-N	C25H19ClN4O3S	InChI=1S/C25H19ClN4O3S/c26-18-9-11-19(12-10-18)34(32,33)21-16-20-24(28-22-8-4-5-14-29(22)25(20)31)30(23(21)27)15-13-17-6-2-1-3-7-17/h1-12,14,16,27H,13,15H2	C1=CC=C(C=C1)CCN2C3=C(C=C(C2=N)S(=O)(=O)C4=CC=C(C=C4)Cl)C(=O)N5C=CC=CC5=N3				lincs	LSM-31506;	;formula	C25H19ClN4O3S
chebi:62647				beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-Galp		C39H65N3O29	1039.93610	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	InChI=1S/C39H65N3O29/c1-10(48)40-19-13(51)4-39(38(61)62,70-31(19)22(53)14(52)5-43)71-33-28(59)37(66-18(9-47)30(33)68-35-20(41-11(2)49)25(56)23(54)15(6-44)64-35)67-29-17(8-46)65-36(21(26(29)57)42-12(3)50)69-32-24(55)16(7-45)63-34(60)27(32)58/h13-37,43-47,51-60H,4-9H2,1-3H3,(H,40,48)(H,41,49)(H,42,50)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27+,28+,29+,30-,31+,32-,33+,34?,35-,36-,37-,39-/m0/s1	FSHVDDBXSOOGMA-CKRVADEWSA-N	Sda antigen	beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-D-Gal	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-D-galactopyranose	(Gal)2 (GalNAc)1 (GlcNAc)1 (Neu5Ac)1				kegg	G00736;	;pmid	2447219;	;formula	C39H65N3O29
chebi:31103				3,5-dihydroxyphenylacetyl-CoA		C29H42N7O19P3S	InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-4-3-19(39)31-5-6-59-20(40)9-15-7-16(37)10-17(38)8-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h7-8,10,13-14,18,22-24,28,37-38,41-42H,3-6,9,11-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t18-,22-,23-,24+,28-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(3,5-dihydroxyphenyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	MAFTTXQJASXWBB-CECATXLMSA-N	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1cc(O)cc(O)c1	917.66600		chebi:17984		kegg	C12324;	;formula	C29H42N7O19P3S
chebi:52106				lucifer yellow carbohydrazide dye		457.25100	InChI=1S/C13H11N5O9S2.2Li/c14-10-5-1-4(28(22,23)24)2-6-9(5)7(3-8(10)29(25,26)27)12(20)18(11(6)19)17-13(21)16-15;;/h1-3H,14-15H2,(H2,16,17,21)(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2	Lucifer Yellow CH	C13H9Li2N5O9S2	RPKCZJYDUKVMGF-UHFFFAOYSA-L	[Li+].[Li+].NNC(=O)NN1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O	dilithium 6-amino-2-[(hydrazinocarbonyl)amino]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate				cas	67769-47-5;	;beilstein	4644601;	;formula	C13H9Li2N5O9S2
chebi:110945				N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C	C31H45N3O5	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-33(4)5/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23-,24+,29+/m1/s1	539.707	ZJHDPNYYPDHDNF-CHCBTGSZSA-N		chebi:24995		lincs	LSM-22389;	;formula	C31H45N3O5
chebi:94541				(6R,7S)-7-[[2-(2-amino-4-thiazolyl)-1-oxoethyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-5-tetrazolyl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		C18H23N9O4S3	InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15+/m0/s1	QYQDKDWGWDOFFU-SWLSCSKDSA-N	CN(C)CCN1C(=NN=N1)SCC2=C(N3[C@@H]([C@H](C3=O)NC(=O)CC4=CSC(=N4)N)SC2)C(=O)O	525.632		chebi:23066		lincs	LSM-5376;	;formula	C18H23N9O4S3
chebi:97994				2-[(3S,6aR,8R,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		396.480	UTTUQCGEIXLGEI-CBPXPLCBSA-N	InChI=1S/C23H28N2O4/c26-19-13-24-21-11-10-20(29-22(21)15-28-14-19)12-23(27)25-18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,19-22,24,26H,10-15H2,(H,25,27)/t19-,20+,21+,22-/m0/s1	C1C[C@@H]2[C@H](COC[C@H](CN2)O)O[C@H]1CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	C23H28N2O4				lincs	LSM-9373;	;formula	C23H28N2O4
chebi:41784				(2S,8S)-8-(cyclopentylmethyl)-2-hydroperoxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one		449.49910	(8R)-8-(CYCLOPENTYLMETHYL)-2-HYDROPEROXY-2-(4-HYDROXYBENZYL)-6-(4-HYDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE	C25H27N3O5	XOSFCMOTHZJUQK-BWKNWUBXSA-N	(2S,8S)-8-(cyclopentylmethyl)-2-hydroperoxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one	[H]OO[C@@]1(N=C2N(C([H])=C(N([H])[C@]2([H])C([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c2c([H])c([H])c(O[H])c([H])c2[H])C1=O)C([H])([H])c1c([H])c([H])c(O[H])c([H])c1[H]	InChI=1S/C25H27N3O5/c29-19-9-5-17(6-10-19)14-25(33-32)24(31)28-15-22(18-7-11-20(30)12-8-18)26-21(23(28)27-25)13-16-3-1-2-4-16/h5-12,15-16,21,26,29-30,32H,1-4,13-14H2/t21-,25+/m1/s1		chebi:35924		pdbechem	CZP;	;formula	C25H27N3O5
chebi:117113				2-(4-methyl-1-piperidinyl)-N-[2-(phenylthio)phenyl]acetamide		LYPDZWFWTRSAIS-UHFFFAOYSA-N	C20H24N2OS	InChI=1S/C20H24N2OS/c1-16-11-13-22(14-12-16)15-20(23)21-18-9-5-6-10-19(18)24-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,21,23)	CC1CCN(CC1)CC(=O)NC2=CC=CC=C2SC3=CC=CC=C3	340.484		chebi:22475		lincs	LSM-28560;	;formula	C20H24N2OS
chebi:117685				1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		HBVPERRGRWZCML-XIZCIETRSA-N	590.754	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C	InChI=1S/C34H46N4O5/c1-23-20-38(24(2)22-39)33(40)29-19-27(35-34(41)36-30-15-10-13-26-12-6-7-14-28(26)30)16-17-31(29)43-25(3)11-8-9-18-42-32(23)21-37(4)5/h6-7,10,12-17,19,23-25,32,39H,8-9,11,18,20-22H2,1-5H3,(H2,35,36,41)/t23-,24-,25-,32+/m1/s1	C34H46N4O5		chebi:24995		lincs	LSM-29134;	;formula	C34H46N4O5
chebi:65790				7-phloroeckol		JLEVVQRBEATTCM-UHFFFAOYSA-N	C24H16O12	Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4cc(Oc5c(O)cc(O)cc5O)cc(O)c4Oc23)c1	InChI=1S/C24H16O12/c25-9-1-10(26)3-12(2-9)34-22-17(31)8-18(32)23-24(22)36-21-16(30)6-13(7-19(21)35-23)33-20-14(28)4-11(27)5-15(20)29/h1-8,25-32H	496.37660	1-(3',5'-dihydroxyphenoxy)-7-(2'',4'',6''-trihydroxyphenoxy)-2,4,9-trihydroxydibenzo-1,4-dioxin	4-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)oxanthrene-1,3,6-triol		chebi:35618		wikipedia	7-Phloroeckol;	;reaxys	9974456;	;formula	C24H16O12;	;pmid	19201199	22473750	19361156	21821954
chebi:68572				2-aminonicotinic acid		138.12400	2-aminopyridine-3-carboxylic acid	InChI=1S/C6H6N2O2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H2,7,8)(H,9,10)	KPIVDNYJNOPGBE-UHFFFAOYSA-N	C6H6N2O2	Nc1ncccc1C(O)=O		chebi:73130		cas	5345-47-1;	;reaxys	119031;	;formula	C6H6N2O2;	;pmid	22770225
chebi:48262				D-erythrulose 1-phosphate		D-glycero-2-tetrulose 1-phosphate	C4H9O7P	200.084	2-dehydro-D-erythrose 1-phosphate	(3R)-3,4-dihydroxy-2-oxobutyl dihydrogen phosphate	TZCZUVPSFJZERP-GSVOUGTGSA-N	D-glycero-tetrulose 1-(dihydrogen phosphate)	InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/t3-/m1/s1	OC[C@H](C(COP(O)(O)=O)=O)O		chebi:14216		beilstein	4744009;	;metacyc	CPD-19135;	;formula	C4H9O7P
chebi:79698				17beta-Hydroxy-4-mercaptoandrost-4-en-3-one 4-acetate 17-propionate		InChI=1S/C24H34O4S/c1-5-21(27)28-20-9-8-16-15-6-7-18-22(29-14(2)25)19(26)11-13-23(18,3)17(15)10-12-24(16,20)4/h15-17,20H,5-13H2,1-4H3/t15-,16-,17-,20-,23+,24-/m0/s1	AJPSTLTYGUDWEO-FHSUWLEUSA-N	C24H34O4S	CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(SC(C)=O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	418.58900				kegg	C15180;	;formula	C24H34O4S
chebi:16366		chebi:2751	chebi:13837	chebi:22572		anthocyanidin cation		anthocyanidin	196.15990	Anthocyanidin	C15OR11	anthocyanidin cations	[*]c1c([*])c([*])c(c([*])c1[*])-c1[o+]c2c([*])c([*])c([*])c([*])c2c([*])c1[*]	anthocyanidins				wikipedia	Anthocyanidins;	;kegg	C02003;	;hmdb	HMDB31460;	;metacyc	Anthocyanidins;	;formula	C15OR11
chebi:44684				N,N'-bis(4-fluoro-3-methylbenzyl)pyrimidine-4,6-dicarboxamide		410.41677	N,N'-bis(4-fluoro-3-methylbenzyl)pyrimidine-4,6-dicarboxamide	InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)	N,N'-BIS(4-FLUORO-3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE	C22H20F2N4O2	[H]N(C(=O)c1nc([H])nc(c1[H])C(=O)N([H])C([H])([H])c1c([H])c([H])c(F)c(c1[H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c(F)c(c1[H])C([H])([H])[H]	PYFRREJCFXFNRR-UHFFFAOYSA-N		chebi:48438		pdbechem	PB4;	;formula	C22H20F2N4O2
chebi:7862				oxymetazoline		oxymetazolina	6-tert-butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethylphenol	2-(4-tert-butyl-2,6-dimethyl-3-hydroxybenzyl)-2-imidazoline	6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimethylphenol	3-[(4,5-dihydro-1H-imidazol-2-yl)methyl]-6-(1,1-dimethylethyl)-2,4-dimethylphenol	C16H24N2O	oxymetazolinum	6-t-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimethylphenol	Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C	WYWIFABBXFUGLM-UHFFFAOYSA-N	InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)	260.37460	oxymetazoline				wikipedia	Oxymetazoline;	;lincs	LSM-2353;	;kegg	D08322	C07363;	;hmdb	HMDB15070;	;formula	C16H24N2O;	;drugbank	DB00935;	;cas	1491-59-4;	;patent	DE1117588;	;pmid	23988443	10487000	4003266	23679077	21177487;	;reaxys	886303
chebi:29693				thiostrepton		[H][C@]12N=C(CC[C@@]11NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)[C@H](C)NC(=O)[C@@H](N[C@@H]3C=Cc4c(cc(nc4[C@H]3O)C(=O)O[C@H](C)[C@H](NC(=O)c3csc(n3)[C@@H](NC(=O)[C@H]3CSC(=N3)\\C(NC(=O)[C@@H](NC(=O)c3csc1n3)[C@@H](C)O)=C\\C)[C@](C)(O)[C@@H](C)O)c1nc2cs1)[C@H](C)O)[C@@H](C)CC)c1nc(cs1)C(=O)NC(=C)C(=O)NC(=C)C(N)=O	1664.88700	C72H85N19O18S5	InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/b38-15-/t26-,30-,31-,32-,33+,34+,35+,39+,45+,47-,48-,49-,51-,52+,53+,71+,72+/m0/s1	NSFFHOGKXHRQEW-AIHSUZKVSA-N	Thiostrepton		chebi:24533		wikipedia	Thiostrepton;	;kegg	C12054	D06111;	;formula	C72H85N19O18S5;	;cas	1393-48-2;	;reaxys	7390758;	;knapsack	C00000753;	;pmid	22321511	21903609	22357874	22353937	21620902	21908407	16076225	22108865	22049175	21860463	21365012	22271891	21107477	22391527	21323347
chebi:81463				dTDP-alpha-D-forosamine		C18H31N3O12P2	dTDP-D-forosamine	[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)N(C)C)C)(=O)O)(=O)O)[C@H](C1)O	InChI=1S/C18H31N3O12P2/c1-10-8-21(18(24)19-17(10)23)15-7-13(22)14(31-15)9-29-34(25,26)33-35(27,28)32-16-6-5-12(20(3)4)11(2)30-16/h8,11-16,22H,5-7,9H2,1-4H3,(H,25,26)(H,27,28)(H,19,23,24)/t11-,12+,13+,14-,15-,16-/m1/s1	XZDZLDKUTVVABQ-HIFUNWJGSA-N	543.400	dTDP-[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl] ester	5'-O-[{[{[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]thymidine				kegg	C18034;	;metacyc	CPD-13384;	;formula	C18H31N3O12P2;	;pmid	18345667
chebi:116790				3-[1-azepanyl-[1-[(4-fluorophenyl)methyl]-5-tetrazolyl]methyl]-6,7-dimethoxy-1H-quinolin-2-one		CLUIEZZJGGDIBJ-UHFFFAOYSA-N	492.546	COC1=C(C=C2C(=C1)C=C(C(=O)N2)C(C3=NN=NN3CC4=CC=C(C=C4)F)N5CCCCCC5)OC	InChI=1S/C26H29FN6O3/c1-35-22-14-18-13-20(26(34)28-21(18)15-23(22)36-2)24(32-11-5-3-4-6-12-32)25-29-30-31-33(25)16-17-7-9-19(27)10-8-17/h7-10,13-15,24H,3-6,11-12,16H2,1-2H3,(H,28,34)	C26H29FN6O3				lincs	LSM-28242;	;formula	C26H29FN6O3
chebi:122321				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[[4-oxanyl(oxo)methyl]amino]ethyl]-3-oxanyl]-4-pyridinecarboxamide		391.462	ZAWCCEHPCRSVNF-SQNIBIBYSA-N	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)C2CCOCC2)CO)NC(=O)C3=CC=NC=C3	C20H29N3O5	InChI=1S/C20H29N3O5/c24-13-18-17(23-20(26)14-3-8-21-9-4-14)2-1-16(28-18)5-10-22-19(25)15-6-11-27-12-7-15/h3-4,8-9,15-18,24H,1-2,5-7,10-13H2,(H,22,25)(H,23,26)/t16-,17+,18+/m1/s1				lincs	LSM-33764;	;formula	C20H29N3O5
chebi:128779				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C33H47N5O9S2/c1-23-18-38(24(2)21-39)33(40)29-17-26(35-48(41,42)32-20-36(4)22-34-32)10-15-30(29)47-25(3)9-7-8-16-46-31(23)19-37(5)49(43,44)28-13-11-27(45-6)12-14-28/h10-15,17,20,22-25,31,35,39H,7-9,16,18-19,21H2,1-6H3/t23-,24+,25-,31+/m1/s1	C33H47N5O9S2	SFUGSXPFEQWGAS-FXIKWKPTSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC	721.888		chebi:24995		lincs	LSM-40331;	;formula	C33H47N5O9S2
chebi:46759				N-tris(hydroxymethyl)methylammonioacetate		{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio}acetate	[H][N+]([H])(CC([O-])=O)C(CO)(CO)CO	InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)	C6H13NO5	SEQKRHFRPICQDD-UHFFFAOYSA-N	179.17116				formula	C6H13NO5
chebi:94398		chebi:131365		mephenesin		C10H14O3	JWDYCNIAQWPBHD-UHFFFAOYSA-N	3-(2-methylphenoxy)propane-1,2-diol	OC(CO)COC=1C(=CC=CC1)C	InChI=1S/C10H14O3/c1-8-4-2-3-5-10(8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3	182.217		chebi:35618		lincs	LSM-5081;	;chemspider	3919;	;formula	C10H14O3	182.217
chebi:103281				LSM-14625		InChI=1S/C24H28ClN3O3/c1-3-7-15-10-11-20-21-17(13-27(20)24(15)31)18(14-29)22(23(30)26-4-2)28(21)12-16-8-5-6-9-19(16)25/h3,5-11,17-18,21-22,29H,4,12-14H2,1-2H3,(H,26,30)/t17-,18-,21+,22-/m0/s1	CCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C=CC)[C@@H]2N1CC4=CC=CC=C4Cl)CO	441.951	FRGNTWRPDAOXEK-HXHBTQRASA-N	C24H28ClN3O3		chebi:22475		lincs	LSM-14625;	;formula	C24H28ClN3O3
chebi:117454				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		C19H26N2O6	InChI=1S/C19H26N2O6/c1-21(2)18(24)8-12-7-14-13-6-11(20-17(23)10-25-3)4-5-15(13)27-19(14)16(9-22)26-12/h4-6,12,14,16,19,22H,7-10H2,1-3H3,(H,20,23)/t12-,14+,16+,19-/m0/s1	CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)COC	378.420	YUNRHRZDARIPJN-AXJQOJOCSA-N				lincs	LSM-28903;	;formula	C19H26N2O6
chebi:85156				dihydroconiferyl alcohol glucoside		4-(3-hydroxypropyl)-2-methoxyphenyl beta-D-glucopyranoside	InChI=1S/C16H24O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h4-5,7,12-21H,2-3,6,8H2,1H3/t12-,13-,14+,15-,16-/m1/s1	C16H24O8	COc1cc(CCCO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	344.35700	QFYFLJZBZITPGX-IBEHDNSVSA-N		chebi:15734	chebi:22798	chebi:25235		agr	IND43925596;	;metacyc	CPD-82;	;formula	C16H24O8;	;reaxys	1397859
chebi:891				2,3-Ene acid		2,3-Ene acid	OC(=O)\\C=C\\[*]	C3H3O2R	71.055				kegg	C11823;	;formula	C3H3O2R
chebi:65				(+-)-Dalbergioidin		288.253	(+-)-Dalbergioidin	InChI=1S/C15H12O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-5,10,16-19H,6H2	WNHXBLZBOWXNQO-UHFFFAOYSA-N	Oc1ccc(C2COc3cc(O)cc(O)c3C2=O)c(O)c1	C15H12O6		chebi:38741		cas	30368-42-4;	;kegg	C10415;	;knapsack	C00002520;	;formula	C15H12O6
chebi:37462				L-tagatose		L-tagatose		chebi:33954		
chebi:106106				N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		C22H32BrN3O4	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3CCCCC3)Br)[C@@H](C)CO	WYZAJQOJJPDCBL-YZVOILCLSA-N	482.412	InChI=1S/C22H32BrN3O4/c1-14-11-26(15(2)13-27)22(29)18-9-17(23)10-24-20(18)30-19(14)12-25(3)21(28)16-7-5-4-6-8-16/h9-10,14-16,19,27H,4-8,11-13H2,1-3H3/t14-,15-,19+/m0/s1		chebi:35618		lincs	LSM-17467;	;formula	C22H32BrN3O4
chebi:133558				hydroperoxy-octadecatrienoate(1-)		a hydroperoxy-octadecatrienoate		chebi:64012	chebi:131860		formula	
chebi:95872				(2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		GVDJVSBPXRZCOM-WOVHNISZSA-N	C27H36N4O4S	InChI=1S/C27H36N4O4S/c1-20-15-31(21(2)18-32)36(33,34)27-11-10-23(9-8-22-6-4-5-7-22)12-25(27)35-26(20)17-30(3)16-24-13-28-19-29-14-24/h10-14,19-22,26,32H,4-7,15-18H2,1-3H3/t20-,21-,26-/m0/s1	512.666	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@H]1CN(C)CC4=CN=CN=C4)[C@@H](C)CO		chebi:35618		lincs	LSM-7251;	;formula	C27H36N4O4S
chebi:101956				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C	NFKQXDUJHPCZLU-XLNZFTOWSA-N	C25H36N4O5S	InChI=1S/C25H36N4O5S/c1-6-35(31,32)27-20-10-11-23-22(13-20)25(30)28(4)16-24(33-5)18(2)14-29(19(3)17-34-23)15-21-9-7-8-12-26-21/h7-13,18-19,24,27H,6,14-17H2,1-5H3/t18-,19+,24+/m0/s1	504.644		chebi:24995		lincs	LSM-13317;	;formula	C25H36N4O5S
chebi:125385				2-amino-1-(3,4-dimethoxyphenyl)ethanol		C10H15NO3	InChI=1S/C10H15NO3/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,12H,6,11H2,1-2H3	COC1=C(C=C(C=C1)C(CN)O)OC	197.231	WIUFFBGZBFVVDL-UHFFFAOYSA-N		chebi:51681		lincs	LSM-36868;	;formula	C10H15NO3
chebi:51439				cucurbit[10]uril		[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN%16C(=O)N%17CN%18C(=O)N%19CN%20C(=O)N%21CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN%24C(=O)N(CN%25C(=O)N(CN%26C(=O)N(CN%27C(=O)N(CN%28C(=O)N(CN%29C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%29[H])[C@]6([H])[C@@]7%28[H])[C@]8([H])[C@@]9%27[H])[C@]%10([H])[C@@]%11%26[H])[C@]%12([H])[C@@]%13%25[H])[C@]%14([H])[C@@]%15%24[H])[C@]%16([H])[C@@]%17%23[H])[C@]%18([H])[C@@]%19%22[H])[C@]%20([H])[C@@]%213[H]	C60H60N40O20	InChI=1S/C60H60N40O20/c101-41-61-1-62-22-24-66(42(62)102)4-70-26-28-74(46(70)106)8-78-30-32-82(50(78)110)12-86-34-36-90(54(86)114)16-94-38-40-98(58(94)118)19-97-39-37-93(57(97)117)15-89-35-33-85(53(89)113)11-81-31-29-77(49(81)109)7-73-27-25-69(45(73)105)3-65(41)23-21(61)63-2-64(22)44(104)68(24)6-72(26)48(108)76(28)10-80(30)52(112)84(32)14-88(34)56(116)92(36)18-96(38)60(120)100(40)20-99(39)59(119)95(37)17-91(35)55(115)87(33)13-83(31)51(111)79(29)9-75(27)47(107)71(25)5-67(23)43(63)103/h21-40H,1-20H2/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40-	AJJRSBHJPIUSSF-YUMGADRSSA-N	CB[10]	1661.37600				beilstein	10773716;	;formula	C60H60N40O20
chebi:72931				cardiolipin 80:14(2-)		CL 80:14	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C89H144O17P2	1548.0330		chebi:62237		pmid	18454555	18373617	18703489;	;formula	C89H144O17P2
chebi:74977				1-oleoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-oleoyl-2-linoleoyl-GPE (18:1/18:2)	1-oleoyl-2-linoleoyl-GPE	1-(9Z)-octadecenoyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphoethanolamine	GPE(18:1/18:2)	742.019	InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39H,3-11,13,15-16,21-38,42H2,1-2H3,(H,45,46)/b14-12-,19-17-,20-18-/t39-/m1/s1	2-azaniumylethyl (2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate	PE(18:1/18:2)	1-(9Z)-octadecenoyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphoethanolamine zwitterion	1-C18:1(omega-9)-2-C18:2(omega-6)-phosphatidylethanolamine zwitterion	GKAFCSRKMWFPSJ-RJXNKANHSA-N	O([C@@H](COP(=O)(OCC[NH3+])[O-])COC(CCCCCCC/C=C\\CCCCCCCC)=O)C(CCCCCCC/C=C\\C/C=C\\CCCCC)=O	C41H76NO8P		chebi:71729		formula	C41H76NO8P
chebi:96257				3-[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-5-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		InChI=1S/C32H40N4O7S/c1-21-18-36(22(2)20-37)44(40,41)30-15-10-24(23-8-7-9-25(16-23)31(38)34(3)4)17-28(30)43-29(21)19-35(5)32(39)33-26-11-13-27(42-6)14-12-26/h7-17,21-22,29,37H,18-20H2,1-6H3,(H,33,39)/t21-,22-,29-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	CBOPBGRHGQIOTR-IEOSBIPESA-N	C32H40N4O7S	624.750				lincs	LSM-7636;	;formula	C32H40N4O7S
chebi:99532				N-(cyclohexylmethyl)-2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(1-methyl-4-imidazolyl)sulfonylamino]-2-oxanyl]acetamide		VHNINRJVEBHVBF-IKGGRYGDSA-N	428.548	InChI=1S/C19H32N4O5S/c1-23-11-19(21-13-23)29(26,27)22-16-8-7-15(28-17(16)12-24)9-18(25)20-10-14-5-3-2-4-6-14/h11,13-17,22,24H,2-10,12H2,1H3,(H,20,25)/t15-,16+,17+/m1/s1	C19H32N4O5S	CN1C=C(N=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCC3CCCCC3				lincs	LSM-10911;	;formula	C19H32N4O5S
chebi:63265				dTDP-3-azaniumyl-3,6-dideoxy-alpha-D-glucose(1-)		C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]([NH3+])[C@@H]1O	546.33690	C16H26N3O14P2	InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11+,12-,13-,15-/m1/s1	dTDP-3-azaniumyl-3,6-dideoxy-alpha-D-glucose anion	dTDP-3-azaniumyl-3,6-dideoxy-alpha-D-glucopyranose anion	dTDP-3-azaniumyl-3,6-dideoxy-alpha-D-glucopyranose(1-)	KVYJLJOGNUNRJK-HALQBZCBSA-M	thymidine 5'-[3-(3-azaniumyl-3,6-dideoxy-alpha-D-glucopyranosyl) diphosphate]	dTDP-3-amino-3,6-dideoxy-alpha-D-glucose				formula	C16H26N3O14P2
chebi:81036				Northienamycin		258.29400	CORBMZCTOZNVHZ-PHDIDXHHSA-N	InChI=1S/C10H14N2O4S/c11-1-2-17-7-3-6-5(4-13)9(14)12(6)8(7)10(15)16/h5-6,13H,1-4,11H2,(H,15,16)/t5-,6-/m1/s1	C10H14N2O4S	NCCSC1=C(N2[C@H](C1)[C@@H](CO)C2=O)C(O)=O		chebi:46633		cas	77550-86-8;	;kegg	C17369;	;formula	C10H14N2O4S
chebi:6690				Maprotiline		277.404	Maprotiline	CNCCCC12CCC(c3ccccc13)c1ccccc21	InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3	C20H23N	QSLMDECMDJKHMQ-UHFFFAOYSA-N				cas	10262-69-8;	;lincs	LSM-2043;	;kegg	C07107	D02566;	;formula	C20H23N
chebi:77578				monoalkyl-sn-glycero-3-phosphoethanolamine zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	C5H12NO6PR2		chebi:78204	chebi:72823		formula	C5H12NO6PR2
chebi:76758				N-[(15Z)-2-hydroxytetracosenoyl]sphingosine		InChI=1S/C42H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h17-18,34,36,39-41,44-46H,3-16,19-33,35,37-38H2,1-2H3,(H,43,47)/b18-17-,36-34+/t39-,40+,41?/m0/s1	2-OH-C24 :1(omega-9) Ceramide	N-2-hydroxy-(15cis)-tetracosenoylsphingosine	664.09680	N-2-hydroxy-(15Z)-tetracosenoyl ceramide	(15Z)-N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetracos-15-enamide	N-2-hydroxy-(15Z)-tetracosenoylsphingosine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCC\\C=C/CCCCCCCC	AEJPDHWODCHVKB-MJMNYVNQSA-N	C42H81NO4		chebi:76957		formula	C42H81NO4
chebi:85980				eluxadoline		COc1ccc(CN([C@@H](C)c2nc(c[nH]2)-c2ccccc2)C(=O)[C@@H](N)Cc2c(C)cc(cc2C)C(N)=O)cc1C(O)=O	Viberzi	569.65080	eluxadoline	C32H35N5O5	5-({(4-carbamoyl-2,6-dimethyl-L-phenylalanyl)[(1S)-1-(4-phenyl-1H-imidazol-2-yl)ethyl]amino}methyl)-2-methoxybenzoic acid	QFNHIDANIVGXPE-FNZWTVRRSA-N	InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1		chebi:25238	chebi:22475	chebi:22702		cas	864821-90-9;	;kegg	D10403;	;reaxys	12390967;	;formula	C32H35N5O5;	;pmid	23583433	25491493	25261794
chebi:74247				(15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA(4-)		(15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA	1188.20400	WPHHFWCXOZFJJJ-PWNBCAMESA-J	InChI=1S/C51H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,38-40,44-46,50,61-62H,4,7,10,13,16,19-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1	15cis,18cis,21cis,24cis,27cis-triacontapentaenoyl-CoA(4-)	C51H80N7O17P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C30:5(omega-3)-CoA(4-)	(15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-coenzyme A(4-)	(omega-3) triacontapentanoyl-CoA(4-)		chebi:77330		formula	C51H80N7O17P3S
chebi:96043				1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-pyridinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C27H31N5O4/c1-18-15-32(19(2)17-33)26(34)23-12-21(20-8-7-11-28-13-20)14-29-25(23)36-24(18)16-31(3)27(35)30-22-9-5-4-6-10-22/h4-14,18-19,24,33H,15-17H2,1-3H3,(H,30,35)/t18-,19+,24-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CC=C3)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO	489.567	C27H31N5O4	BUQVOPHSTBMFAQ-GLDPYIMESA-N				lincs	LSM-7422;	;formula	C27H31N5O4
chebi:365445				O-(cyclohexanecarbonyl)lysergol maleate		C27H32N2O6	PITGWFXAOQMFES-PGZVNSLNSA-N	InChI=1S/C23H28N2O2.C4H4O4/c1-25-13-15(14-27-23(26)16-6-3-2-4-7-16)10-19-18-8-5-9-20-22(18)17(12-24-20)11-21(19)25;5-3(6)1-2-4(7)8/h5,8-10,12,15-16,21,24H,2-4,6-7,11,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-,21-;/m1./s1	hydrogen (2Z)-but-2-enedioate (6-methyl-9,10-didehydroergolin-8beta-yl)methyl cyclohexanecarboxylate (1:1:1)	480.55280	[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](COC(=O)C1CCCCC1)CN2C)c34	Cyclohexanecarboxylic acid (6aR,9R)-7-methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinolin-9-ylmethyl ester; compound with (Z)-but-2-enedioic acid				beilstein	8302967;	;pmid	10052973;	;formula	C27H32N2O6
chebi:106991				4-fluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		565.699	OPIQAKQROYPQNZ-GMAGDTKFSA-N	InChI=1S/C28H40FN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20+,21+,27+/m1/s1	C28H40FN3O6S	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-18345;	;formula	C28H40FN3O6S
chebi:95708				N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)[C@H](C)CO	C28H38N2O7S2	InChI=1S/C28H38N2O7S2/c1-20-17-30(21(2)19-31)39(34,35)28-14-13-23(22-9-6-5-7-10-22)15-26(28)37-27(20)18-29(3)38(32,33)25-12-8-11-24(16-25)36-4/h8-9,11-16,20-21,27,31H,5-7,10,17-19H2,1-4H3/t20-,21-,27+/m1/s1	PIKMQEDGBFJLCE-GNMOFYLKSA-N	578.744		chebi:35358		lincs	LSM-7087;	;formula	C28H38N2O7S2
chebi:45633				(2S)-2-amino-4-\{[1-(6-oxo-1,6-dihydro-9H-purin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl]sulfanyl\}butanoic acid		385.39676	[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c2nc([H])n([H])c3=O)[C@]([H])(O[H])[C@]1([H])O[H]	InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1	(2S)-2-amino-4-({[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name)	VNPWVMVYUSNFAW-WFMPWKQPSA-N	C14H19N5O6S	(2S)-2-AMINO-4-({[(2S,3S,4R,5R)-3,4-DIHYDROXY-5-(6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)TETRAHYDROFURAN-2-YL]METHYL}THIO)BUTANOIC ACID		chebi:26399		pdbechem	SIB;	;formula	C14H19N5O6S
chebi:107856				[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-[(2R,4R)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]methanone		C28H33BrN2O6	573.476	IZLJQDMHULWICH-WXVAWEFUSA-N	InChI=1S/C28H33BrN2O6/c29-23-6-4-21(5-7-23)22-16-26(37-27(17-22)34-14-2-1-13-32)28(33)31-11-9-30(10-12-31)18-20-3-8-24-25(15-20)36-19-35-24/h3-8,15-16,22,27,32H,1-2,9-14,17-19H2/t22-,27+/m0/s1	C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)C4=C[C@@H](C[C@@H](O4)OCCCCO)C5=CC=C(C=C5)Br				lincs	LSM-19233;	;formula	C28H33BrN2O6
chebi:9586				tiagabine		PBJUNZJWGZTSKL-MRXNPFEDSA-N	tiagabinum	Cc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1C	(-)-(R)-1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)nipecotic acid	InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1	(-)-(R)-1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]nipecotic acid	(R)-(-)-1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]nipecotic acid	tiagabina	(R)-tiagabine	(3R)-1-[4,4-bis(3-methyl-2-thienyl)but-3-en-1-yl]piperidine-3-carboxylic acid	C20H25NO2S2	375.54800	tiagabine		chebi:33706	chebi:26148		wikipedia	Tiagabine;	;lincs	LSM-5700;	;kegg	D08588	C07503;	;hmdb	HMDB15042;	;formula	C20H25NO2S2;	;patent	US5010090	WO8700171;	;cas	115103-54-3;	;drugbank	DB00906;	;pmid	22592677	23997364	10530690	25663257	9449883	24440890	23770680	24500879	9097364;	;reaxys	6375354
chebi:35578				picoline N-oxide		InChI=1S/C6H7NO/c1-6-4-2-3-5-7(6)8/h2-5H,1H3	Picoline, 1-oxide	2-methylpyridine 1-oxide	CFZKDDTWZYUZKS-UHFFFAOYSA-N	C6H7NO	Methylpyridine 1-oxide	109.12592	picoline 1-oxide	Cc1cccc[n+]1[O-]				cas	51279-53-9;	;formula	C6H7NO
chebi:129775				4-[(3aR,4R,9bR)-1-[1,3-benzodioxol-5-yl(oxo)methyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		C1CN([C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC=C(C=C4)C#N)CO)C(=O)C5=CC6=C(C=C5)OCO6	InChI=1S/C27H23N3O4/c28-13-16-1-3-17(4-2-16)18-5-7-22-21(11-18)26-20(23(14-31)29-22)9-10-30(26)27(32)19-6-8-24-25(12-19)34-15-33-24/h1-8,11-12,20,23,26,29,31H,9-10,14-15H2/t20-,23+,26-/m1/s1	KDZDGXJIHOWGHH-UVWWXKGLSA-N	C27H23N3O4	453.490				lincs	LSM-41326;	;formula	C27H23N3O4
chebi:4857				esmolol hydrochloride		methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate hydrochloride	esmolol HCl	[Cl-].COC(=O)CCc1ccc(OCC(O)C[NH2+]C(C)C)cc1	GEKNCWBANDDJJL-UHFFFAOYSA-N	(+-)-methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate hydrochloride	methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate hydrochloride	331.83500	2-hydroxy-3-[4-(3-methoxy-3-oxopropyl)phenoxy]-N-(propan-2-yl)propan-1-aminium chloride	C16H26ClNO4	InChI=1S/C16H25NO4.ClH/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3;/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3;1H	(+-)-esmolol hydrochloride	4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)benzenepropanoic acid methyl ester HCl	4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)benzenepropanoic acid methyl ester hydrochloride				beilstein	5185568;	;kegg	D00644;	;formula	C16H26ClNO4;	;cas	81161-17-3;	;drugbank	DB00187;	;pmid	1642945
chebi:98763				LSM-10142		InChI=1S/C31H37N3O4S/c1-6-9-21-10-7-12-23(16-21)29-28-24(20-34(27(28)14-15-35)39(37)31(2,3)4)18-26(33-29)30(36)32-19-22-11-8-13-25(17-22)38-5/h6-13,16-18,27,35H,14-15,19-20H2,1-5H3,(H,32,36)/t27-,39-/m1/s1	547.710	NHZALIQGAPONCQ-GAZSAWIUSA-N	C31H37N3O4S	CC=CC1=CC=CC(=C1)C2=C3[C@H](N(CC3=CC(=N2)C(=O)NCC4=CC(=CC=C4)OC)[S@](=O)C(C)(C)C)CCO				lincs	LSM-10142;	;formula	C31H37N3O4S
chebi:122818				N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		444.525	SSJRVKKQRIQXRQ-WIEQDCTASA-N	InChI=1S/C23H32N4O5/c1-14-11-26(4)15(2)13-31-20-10-17(24-22(28)19-9-16(3)32-25-19)7-8-18(20)23(29)27(5)12-21(14)30-6/h7-10,14-15,21H,11-13H2,1-6H3,(H,24,28)/t14-,15+,21+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C	C23H32N4O5		chebi:24995		lincs	LSM-34261;	;formula	C23H32N4O5
chebi:23750				S-substituted dihydrolipoamide		S-substituted dihydrolipoamides		chebi:29347		
chebi:132069				(8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate		C10H16N5O14P3	HRBCPXBJAWPPIC-FLISOKMQSA-N	InChI=1S/C10H16N5O14P3/c11-9-13-5-3(6(17)14-9)12-8-10(18)2(27-7(4(10)16)15(5)8)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,4,7-8,12,16,18H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/t2-,4+,7-,8+,10+/m1/s1	3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate	523.181	N1C(C2=C(N=C1N)N3[C@](N2)([C@]4([C@H]([C@H]3O[C@@H]4COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O)O)[H])=O				pmid	25941396;	;metacyc	CPD-19179;	;formula	C10H16N5O14P3;	;reaxys	28243020
chebi:85784				N-arachidonoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine		C61H108NO9P	1030.48530	N-[(5Z,8Z,11Z,14Z)-icosatetraenoyl]-1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine	InChI=1S/C61H108NO9P/c1-4-7-10-13-16-19-22-25-28-29-32-33-36-39-42-45-48-51-59(63)62-54-55-69-72(66,67)70-57-58(71-61(65)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)56-68-60(64)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h16,19,25-28,30-33,39,42,58H,4-15,17-18,20-24,29,34-38,40-41,43-57H2,1-3H3,(H,62,63)(H,66,67)/b19-16-,28-25-,30-26-,31-27-,33-32-,42-39-/t58-/m1/s1	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	(2R,14Z,17Z,20Z,23Z)-5-hydroxy-2-{[(9Z)-octadec-9-enoyl]oxy}-5,10-dioxo-4,6-dioxa-9-aza-5lambda(5)-phosphanonacosa-14,17,20,23-tetraen-1-yl (9Z)-octadec-9-enoate	WDNUSSOPDWPIPF-ANDZTLMQSA-N		chebi:61232		formula	C61H108NO9P
chebi:105156				N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-4-[methyl(phenyl)sulfamoyl]benzamide		CN(C1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=NN=C(O3)C4=CC=C(C=C4)F	InChI=1S/C22H17FN4O4S/c1-27(18-5-3-2-4-6-18)32(29,30)19-13-9-15(10-14-19)20(28)24-22-26-25-21(31-22)16-7-11-17(23)12-8-16/h2-14H,1H3,(H,24,26,28)	C22H17FN4O4S	452.460	JPVJIVSMURSWGM-UHFFFAOYSA-N		chebi:35358		lincs	LSM-16519;	;formula	C22H17FN4O4S
chebi:100914				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		InChI=1S/C30H34N6O4S/c1-19-14-36(15-21-12-31-18-32-13-21)20(2)17-40-25-10-9-22(11-23(25)30(38)35(3)16-26(19)39-4)33-28(37)29-34-24-7-5-6-8-27(24)41-29/h5-13,18-20,26H,14-17H2,1-4H3,(H,33,37)/t19-,20-,26+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CN=CN=C5	C30H34N6O4S	574.696	AMMFZKQUXZGGMQ-KYTVRQNUSA-N		chebi:24995		lincs	LSM-12288;	;formula	C30H34N6O4S
chebi:66545				lansioside A		659.89280	[H][C@@]1(CC[C@]2(C)[C@@H](CC[C@H]3C(C)=CC[C@@H](C(C)=C)[C@]3(C)CCC(O)=O)C(=C)CC[C@@]2([H])C1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	C38H61NO8	InChI=1S/C38H61NO8/c1-21(2)25-12-10-22(3)26(37(25,8)19-17-31(42)43)13-14-27-23(4)11-15-29-36(6,7)30(16-18-38(27,29)9)47-35-32(39-24(5)41)34(45)33(44)28(20-40)46-35/h10,25-30,32-35,40,44-45H,1,4,11-20H2,2-3,5-9H3,(H,39,41)(H,42,43)/t25-,26-,27-,28+,29-,30-,32+,33+,34+,35-,37-,38+/m0/s1	DPUBTAIUQYXFDA-RAWPCXBLSA-N		chebi:28401	chebi:25384		chemspider	10268040;	;hmdb	HMDB35101;	;reaxys	4631506;	;formula	C38H61NO8
chebi:4749				Echinopsine		InChI=1S/C10H9NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3	Cn1ccc(=O)c2ccccc12	C10H9NO	CSJAXRKDCCWCSJ-UHFFFAOYSA-N	159.185	Echinopsine				cas	83-54-5;	;kegg	C10663;	;knapsack	C00002154;	;formula	C10H9NO
chebi:92589				(3S)-1,1-dimethyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid		244.290	InChI=1S/C14H16N2O2/c1-14(2)12-9(7-11(16-14)13(17)18)8-5-3-4-6-10(8)15-12/h3-6,11,15-16H,7H2,1-2H3,(H,17,18)/t11-/m0/s1	C14H16N2O2	CC1(C2=C(C[C@H](N1)C(=O)O)C3=CC=CC=C3N2)C	CWGHZIOJFVTEPN-NSHDSACASA-N				lincs	LSM-2736;	;formula	C14H16N2O2
chebi:113491				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	YAZCQYURBLEIHO-LXWOLXCRSA-N	505.653	C29H39N5O3	InChI=1S/C29H39N5O3/c1-22-17-33(23(2)20-35)29(36)10-7-15-34-27(16-30-31-34)21-37-28(22)19-32(3)18-24-11-13-26(14-12-24)25-8-5-4-6-9-25/h4-6,8-9,11-14,16,22-23,28,35H,7,10,15,17-21H2,1-3H3/t22-,23-,28-/m0/s1		chebi:24995		lincs	LSM-24898;	;formula	C29H39N5O3
chebi:46707		chebi:5581	chebi:24465		gypsogenin 3-O-rhamnosylglucosiduronic acid		C42H64O14	OLFGQBKWRYLUAQ-KHXUXTKLSA-N	28-hydroxy-23,28-dioxoolean-12-en-3beta-yl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosiduronic acid	gypsogenin 3-O-rhamnosylglucuronoside	Gypsogenin 3-O-rhamnosylglucuronide	792.94916	InChI=1S/C42H64O14/c1-20-26(44)27(45)28(46)34(53-20)55-31-29(47)32(33(49)50)56-35(30(31)48)54-25-11-12-38(4)23(39(25,5)19-43)10-13-41(7)24(38)9-8-21-22-18-37(2,3)14-16-42(22,36(51)52)17-15-40(21,41)6/h8,19-20,22-32,34-35,44-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/t20-,22-,23+,24+,25-,26-,27+,28+,29-,30+,31-,32-,34-,35+,38-,39-,40+,41+,42-/m0/s1	[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)C(O)=O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O		chebi:24302		cas	110064-53-4;	;kegg	C08952;	;knapsack	C00003526;	;formula	C42H64O14
chebi:61095				lofentanyl		408.53320	C25H32N2O3	CCC(=O)N(c1ccccc1)C1(CCN(CCc2ccccc2)CC1C)C(=O)OC	methyl 3-methyl-1-(2-phenylethyl)-4-[phenyl(propionyl)amino]piperidine-4-carboxylate	InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3	IMYHGORQCPYVBZ-UHFFFAOYSA-N		chebi:37622	chebi:25248		cas	60645-00-3;	;pmid	16621415;	;formula	C25H32N2O3
chebi:125163				4-(3-hydroxypropyl)-2-[4-(1-pyrrolidinylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-2H-azocine-6,7-dicarboxylic acid bis(2-methylsulfonylethyl) ester		InChI=1S/C37H45F3N2O10S2/c1-53(46,47)19-17-50-35(44)32-22-28(8-6-16-43)23-34(30-12-10-27(11-13-30)24-41-14-3-4-15-41)42(26-33(32)36(45)51-18-20-54(2,48)49)25-29-7-5-9-31(21-29)52-37(38,39)40/h5,7,9-13,21-23,26,34,43H,3-4,6,8,14-20,24-25H2,1-2H3	MNIDKIPJVGQOEN-UHFFFAOYSA-N	CS(=O)(=O)CCOC(=O)C1=CC(=CC(N(C=C1C(=O)OCCS(=O)(=O)C)CC2=CC(=CC=C2)OC(F)(F)F)C3=CC=C(C=C3)CN4CCCC4)CCCO	C37H45F3N2O10S2	798.889				lincs	LSM-36628;	;formula	C37H45F3N2O10S2
chebi:73564				Leu-Asp-Tyr		CC(C)C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	409.43360	L-Leu-L-Asp-L-Tyr	L-leucyl-L-alpha-aspartyl-L-tyrosine	L-D-Y	QLQHWWCSCLZUMA-KKUMJFAQSA-N	InChI=1S/C19H27N3O7/c1-10(2)7-13(20)17(26)21-14(9-16(24)25)18(27)22-15(19(28)29)8-11-3-5-12(23)6-4-11/h3-6,10,13-15,23H,7-9,20H2,1-2H3,(H,21,26)(H,22,27)(H,24,25)(H,28,29)/t13-,14-,15-/m0/s1	LDY	C19H27N3O7		chebi:47923		reaxys	7319267;	;formula	C19H27N3O7
chebi:104328				N-[(5R,6S,9S)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		JZGYUICVYOVPMO-UAVUOLJFSA-N	C26H33N3O8S	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4	InChI=1S/C26H33N3O8S/c1-16-12-29(25(30)18-6-9-21-23(10-18)37-15-36-21)17(2)14-35-22-11-19(27-38(5,32)33)7-8-20(22)26(31)28(3)13-24(16)34-4/h6-11,16-17,24,27H,12-15H2,1-5H3/t16-,17-,24-/m0/s1	547.623		chebi:24995		lincs	LSM-15693;	;formula	C26H33N3O8S
chebi:133585				Epoxystearate		84.074	C4H4O2R2	Epoxyoctadecanoate	*C1C(*C(=O)[O-])C1				formula	C4H4O2R2
chebi:93720				1-(2,4-dimethylphenyl)-4-(1-piperidinylsulfonyl)piperazine		337.482	C17H27N3O2S	WPBRWZIGDANJAJ-UHFFFAOYSA-N	CC1=CC(=C(C=C1)N2CCN(CC2)S(=O)(=O)N3CCCCC3)C	InChI=1S/C17H27N3O2S/c1-15-6-7-17(16(2)14-15)18-10-12-20(13-11-18)23(21,22)19-8-4-3-5-9-19/h6-7,14H,3-5,8-13H2,1-2H3				lincs	LSM-4213;	;formula	C17H27N3O2S
chebi:106319				N-[[(4R,5S)-8-(3-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		592.702	InChI=1S/C28H33FN2O7S2/c1-19-16-31(20(2)18-32)40(35,36)28-13-8-22(21-6-5-7-23(29)14-21)15-26(28)38-27(19)17-30(3)39(33,34)25-11-9-24(37-4)10-12-25/h5-15,19-20,27,32H,16-18H2,1-4H3/t19-,20-,27-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)F)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO	OLBRUKVYTCLQEJ-SEXOINJZSA-N	C28H33FN2O7S2		chebi:35358		lincs	LSM-17679;	;formula	C28H33FN2O7S2
chebi:62702				Ins-1-P-Cer(t20:0/2-OH-24:0)		DLOWKEKJLORCGV-VQIWZBOASA-N	(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl 1D-myo-inositol hydrogen phosphate	InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)/t40-,41?,42?,43-,44-,45-,46+,47+,48+,49-/m0/s1	IPC-3	CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC	IPC-C	C50H100NO13P	inositol-P-ceramide-C	(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate	954.30170		chebi:60245		formula	C50H100NO13P
chebi:29820				dioxidosulfate(.1-)		DOUHZFSGSXMPIE-UHFFFAOYSA-M	[O]S[O-]	SO2(.-)	dioxidosulfate(.1-)	InChI=1S/HO2S/c1-3-2/h1H/p-1	[SO2](.-)	O2S	64.06480				cas	12143-17-8;	;gmelin	25462;	;formula	O2S
chebi:3887				Coronaridine		C21H26N2O2	Coronaridine	InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14-,19-,21+/m0/s1	CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@](C2)([C@H]13)C(=O)OC	338.444	NVVDQMVGALBDGE-KSWFMABOSA-N	(-)-Coronaridine				cas	467-77-6;	;kegg	C09139;	;knapsack	C00001709;	;formula	C21H26N2O2
chebi:107175				2-[4-(2-pyrimidinyl)-1-piperazinyl]quinoline		C1CN(CCN1C2=NC3=CC=CC=C3C=C2)C4=NC=CC=N4	InChI=1S/C17H17N5/c1-2-5-15-14(4-1)6-7-16(20-15)21-10-12-22(13-11-21)17-18-8-3-9-19-17/h1-9H,10-13H2	291.351	C17H17N5	YJVPHQFVPIMSIN-UHFFFAOYSA-N				lincs	LSM-18529;	;formula	C17H17N5
chebi:4846				erythromycin estolate		Lauromicina	propionic acid, 2'-ester with erythromycin, dodecyl sulfate	Eriscel	PELS	InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1	propionylerythromycin lauryl sulfate	C40H71NO14.C12H26O4S	AWMFUEJKWXESNL-JZBHMOKNSA-N	Marcoeritrex	Estomicina	Erythromycin estolate	Eritroger	Roxomicina	CCCCCCCCCCCCOS(O)(=O)=O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	Ilosone	erythromycin propionate, compound with dodecyl sulfate	Eromycin	Erythromycin estorate	Stellamicina	1056.38852	lauryl sulfate propionyl erythromycin ester	Neo-erycinum	erythromycin 2'-propionate dodecyl sulfate (salt)	(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-2-O-propanoyl-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione dodecyl hydrogen sulfate	monopropionylerythromycin laurylsulfate		chebi:48924		beilstein	3897327;	;kegg	C08031	D00851;	;formula	C40H71NO14.C12H26O4S;	;lipid_maps_instance	LMPK04000015;	;cas	3521-62-8;	;patent	US3000874
chebi:16843		chebi:12787	chebi:10456	chebi:23263		cis-1,2-dihydro-3-ethylcatechol		cis-2,3-Dihydroxy-2,3-dihydroethylbenzene	C8H12O2	cis-1,2-dihydro-3-ethylcatechol	140.17968	InChI=1S/C8H12O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,7-10H,2H2,1H3/t7-,8+/m0/s1	cis-3-Ethyl-cyclohexa-3,5-diene-1,2-diol	cis-2,3-dihydroxy-2,3-dihydro-ethylbenzene	CCC1=CC=C[C@H](O)[C@@H]1O	cis-1,2-Dihydro-3-ethylcatechol	rel-(1R,2S)-3-ethylcyclohexa-3,5-diene-1,2-diol	cis-2,3-dihydroxy-2,3-dihydroethylbenzene	BACDCBUEYBFLFV-JGVFFNPUSA-N				cas	66008-19-3;	;um-bbd_compid	c0273;	;kegg	C06727;	;formula	C8H12O2
chebi:91072				N-benzoyl-D-arginine 2-naphthylamide		PhCO-D-Arg 2-naphthylamide	InChI=1S/C23H25N5O2/c24-23(25)26-14-6-11-20(28-21(29)17-8-2-1-3-9-17)22(30)27-19-13-12-16-7-4-5-10-18(16)15-19/h1-5,7-10,12-13,15,20H,6,11,14H2,(H,27,30)(H,28,29)(H4,24,25,26)/t20-/m1/s1	403.478	PhCO-D-Arg beta-naphthylamide	C(C[C@H](C(NC=1C=CC2=C(C1)C=CC=C2)=O)NC(=O)C=3C=CC=CC3)CNC(=N)N	N(2)-benzoyl-N-naphthalen-2-yl-D-argininamide	C23H25N5O2	N-benzoyl-D-arginine beta-naphthylamide	DEFAKPKFXYITPZ-HXUWFJFHSA-N		chebi:91069		formula	C23H25N5O2
chebi:66860				phosphatidylcholine 38:1		816.18246	PC(38:1)	phosphatidylcholine(38:1)	GPCho(38:1)	C46H90NO8P	PC 38:1		chebi:57643		formula	C46H90NO8P
chebi:129973				1-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5CC5)[C@H](C)CO	InChI=1S/C32H40N4O4/c1-21-17-36(22(2)20-37)31(38)16-25-15-26(13-14-29(25)40-30(21)19-35(3)18-23-11-12-23)33-32(39)34-28-10-6-8-24-7-4-5-9-27(24)28/h4-10,13-15,21-23,30,37H,11-12,16-20H2,1-3H3,(H2,33,34,39)/t21-,22+,30+/m0/s1	XMNRWSIHUYWWSG-IABYTQIASA-N	544.686	C32H40N4O4				lincs	LSM-41524;	;formula	C32H40N4O4
chebi:96907				(8R,9R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C23H41N5O3	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3CCCCC3)N=N2)[C@@H](C)CO	InChI=1S/C23H41N5O3/c1-18-12-28(19(2)16-29)23(30)10-7-11-27-14-21(24-25-27)17-31-22(18)15-26(3)13-20-8-5-4-6-9-20/h14,18-20,22,29H,4-13,15-17H2,1-3H3/t18-,19+,22+/m1/s1	435.604	ZIMKOTFORJXDIC-DXIQSLLYSA-N		chebi:24995		lincs	LSM-8286;	;formula	C23H41N5O3
chebi:95037				N-phenyl-4-(3-quinolinylmethyl)-1-piperidinecarboxamide		InChI=1S/C22H23N3O/c26-22(24-20-7-2-1-3-8-20)25-12-10-17(11-13-25)14-18-15-19-6-4-5-9-21(19)23-16-18/h1-9,15-17H,10-14H2,(H,24,26)	345.438	C22H23N3O	BIODYGOZWZNCAG-UHFFFAOYSA-N	C1CN(CCC1CC2=CC3=CC=CC=C3N=C2)C(=O)NC4=CC=CC=C4				lincs	LSM-6277;	;formula	C22H23N3O
chebi:126562				1-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C32H49N5O6	JVILTGOVTWEXFK-VRUYNSFCSA-N	599.763	InChI=1S/C32H49N5O6/c1-20-16-37(21(2)19-38)31(39)27-15-26(33-32(40)34-30-23(4)35-43-24(30)5)12-13-28(27)42-22(3)9-7-8-14-41-29(20)18-36(6)17-25-10-11-25/h12-13,15,20-22,25,29,38H,7-11,14,16-19H2,1-6H3,(H2,33,34,40)/t20-,21+,22+,29+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4CC4		chebi:24995		lincs	LSM-38126;	;formula	C32H49N5O6
chebi:125497				10-methylphenothiazine		213.300	QXBUYALKJGBACG-UHFFFAOYSA-N	CN1C2=CC=CC=C2SC3=CC=CC=C31	C13H11NS	InChI=1S/C13H11NS/c1-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14/h2-9H,1H3				lincs	LSM-36999;	;formula	C13H11NS
chebi:96391				LSM-7770		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO	PPFWZCPDKUHMOP-UQARTHHBSA-N	InChI=1S/C30H36N2O4S/c1-23-19-32(24(2)22-33)37(34,35)30-17-16-26(15-14-25-10-6-4-7-11-25)18-28(30)36-29(23)21-31(3)20-27-12-8-5-9-13-27/h4-18,23-24,29,33H,19-22H2,1-3H3/t23-,24+,29+/m1/s1	C30H36N2O4S	520.685				lincs	LSM-7770;	;formula	C30H36N2O4S
chebi:123340				3-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione		InChI=1S/C17H15N3O2S/c1-10-3-4-11(2)13(7-10)20-16(18-19-17(20)23)12-5-6-14-15(8-12)22-9-21-14/h3-8H,9H2,1-2H3,(H,19,23)	CC1=CC(=C(C=C1)C)N2C(=NNC2=S)C3=CC4=C(C=C3)OCO4	325.387	UUUBHSDLUIDMLH-UHFFFAOYSA-N	C17H15N3O2S				lincs	LSM-34783;	;formula	C17H15N3O2S
chebi:75608				2-palmitoyloxypalmityl palmitate		hexadecane-1,2-diyl dihexadecanoate	CCCCCCCCCCCCCCCC(=O)OCC(CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	735.25760	InChI=1S/C48H94O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-47(49)51-45-46(42-39-36-33-30-27-24-21-18-15-12-9-6-3)52-48(50)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3	2-hexadecanoyloxyhexadecyl hexadecanoate	JBXHTKYUTHLVLY-UHFFFAOYSA-N	C48H94O4	1,2-O,O-dihexadecanoyl-1,2-hexadecanediol		chebi:25835	chebi:10036		reaxys	2317354;	;formula	C48H94O4
chebi:30122				fluoridochlorine(1+)		fluoridochlorine(1+)	BFNXPMYZRJXOIV-UHFFFAOYSA-N	ClF(+)	54.45110	InChI=1S/ClF/c1-2/q+1	F[Cl+]	ClF+	ClF				formula	ClF
chebi:85805				D-glucaro-1,4-lactone		(2S)-[(2S,3R,4R)-3,4-dihydroxy-5-oxotetrahydrofuran-2-yl](hydroxy)acetic acid	192.12350	C6H8O7	InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4+/m1/s1	XECPAIJNBXCOBO-MMPJQOAZSA-N	Saccharolactone	D-saccharolactone	1,4-Glucarolactone	1,4-D-Glucarolactone	O[C@@H]([C@H]1OC(=O)[C@H](O)[C@H]1O)C(O)=O		chebi:37426	chebi:18946		cas	5027-63-4;	;hmdb	HMDB41862;	;metacyc	CPD-17141;	;formula	C6H8O7;	;reaxys	85594
chebi:97463				N-[(2S,3R)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide		InChI=1S/C21H29ClN4O5S/c1-15(20(31-4)13-25(3)21(28)19-11-23-9-10-24-19)12-26(16(2)14-27)32(29,30)18-7-5-17(22)6-8-18/h5-11,15-16,20,27H,12-14H2,1-4H3/t15-,16-,20-/m1/s1	484.999	C21H29ClN4O5S	FDINZZIDFRBVPX-JXXFODFXSA-N	C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@@H](CN(C)C(=O)C2=NC=CN=C2)OC		chebi:35358		lincs	LSM-8842;	;formula	C21H29ClN4O5S
chebi:118667				2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		VZQKOZAJNGTVKC-AFYVEPGGSA-N	C22H33N3O5	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3	InChI=1S/C22H33N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-6,16,18-20,26H,7-15H2,1H3,(H,23,27)(H,24,28)/t16-,18-,19-,20+/m1/s1	419.515		chebi:22475		lincs	LSM-30116;	;formula	C22H33N3O5
chebi:101174				1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C25H31F3N4O4/c1-15-12-29-16(2)14-36-21-10-9-19(11-20(21)23(33)32(3)13-22(15)35-4)31-24(34)30-18-7-5-17(6-8-18)25(26,27)28/h5-11,15-16,22,29H,12-14H2,1-4H3,(H2,30,31,34)/t15-,16-,22+/m1/s1	GXRZKRPKTHFHBM-MCFFVMPBSA-N	508.534	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C[C@@H]1OC)C)C	C25H31F3N4O4		chebi:24995		lincs	LSM-12543;	;formula	C25H31F3N4O4
chebi:128267				1-[(1R,2aS,8bS)-1-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-1-propanone		InChI=1S/C21H24N2O4S/c1-3-20(25)23-17-12-22(28(26,27)19-11-7-4-8-14(19)2)16-10-6-5-9-15(16)21(17)18(23)13-24/h4-11,17-18,21,24H,3,12-13H2,1-2H3/t17-,18+,21+/m1/s1	400.493	JZJDAFMFJLEAEU-LQWHRVPQSA-N	CCC(=O)N1[C@@H]2CN(C3=CC=CC=C3[C@@H]2[C@@H]1CO)S(=O)(=O)C4=CC=CC=C4C	C21H24N2O4S				lincs	LSM-39822;	;formula	C21H24N2O4S
chebi:66444				scutebarbatine D		rel-(1R,2S,3R,4R,4aS,7S,8aR)-2-(benzoyloxy)-3,7-dihydroxy-3,4,8a-trimethyl-8-methylidene-4-[(E)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]decahydronaphthalen-1-yl pyridine-3-carboxylate	[H][C@]12CC[C@H](O)C(=C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@]2(C)\\C=C\\C1=CC(=O)OC1	InChI=1S/C33H35NO8/c1-20-24(35)12-13-25-31(2,15-14-21-17-26(36)40-19-21)33(4,39)28(42-29(37)22-9-6-5-7-10-22)27(32(20,25)3)41-30(38)23-11-8-16-34-18-23/h5-11,14-18,24-25,27-28,35,39H,1,12-13,19H2,2-4H3/b15-14+/t24-,25+,27-,28-,31+,32-,33-/m0/s1	KOVASSJTPZCMEZ-ZYRAKILPSA-N	(1R*,2S*,3R*,4R*,4aS*,7S*,8aR*)-2-(benzoyloxy)-3,7-dihydroxy-3,4,8a-trimethyl-8-methylidene-4-[(E)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]decahydronaphthalen-1-yl pyridine-3-carboxylate	573.63290	C33H35NO8		chebi:36054	chebi:50523		pmid	16755060;	;formula	C33H35NO8;	;reaxys	10408554
chebi:104056				N-pyridin-4-yl-7,8-dihydro-6H-cyclopenta[4,5]thieno[1,2-c]pyrimidin-1-amine		C14H12N4S	InChI=1S/C14H12N4S/c1-2-10-11(3-1)19-14-12(10)13(16-8-17-14)18-9-4-6-15-7-5-9/h4-8H,1-3H2,(H,15,16,17,18)	VUMKKNQXNAGPRJ-UHFFFAOYSA-N	C1CC2=C(C1)SC3=NC=NC(=C23)NC4=CC=NC=C4	268.338				lincs	LSM-15414;	;formula	C14H12N4S
chebi:108744				(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		483.601	InChI=1S/C27H37N3O5/c1-18-13-30(19(2)16-31)27(32)12-21-11-22(28(3)4)7-9-23(21)35-26(18)15-29(5)14-20-6-8-24-25(10-20)34-17-33-24/h6-11,18-19,26,31H,12-17H2,1-5H3/t18-,19+,26-/m0/s1	C27H37N3O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	VAKWQMKHOINUIK-ANSQWYIGSA-N				lincs	LSM-20143;	;formula	C27H37N3O5
chebi:124625				1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyanilino)-oxomethyl]amino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		QVUYTBQNGWGTGS-OUDXUNEISA-N	555.667	InChI=1S/C29H41N5O6/c1-18(2)30-29(38)33(5)16-26-19(3)15-34(20(4)17-35)27(36)14-21-13-23(9-12-25(21)40-26)32-28(37)31-22-7-10-24(39-6)11-8-22/h7-13,18-20,26,35H,14-17H2,1-6H3,(H,30,38)(H2,31,32,37)/t19-,20+,26+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	C29H41N5O6				lincs	LSM-36067;	;formula	C29H41N5O6
chebi:72090				phosphatidylserine 42:5(1-)		PS 42:5	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	C48H83NO10P	phosphatidylserine(42:5)	865.1471	PS(42:5)		chebi:57262		formula	C48H83NO10P
chebi:104265				(4S,7R,8S)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		484.611	VUTYSYZKXJFCMD-GQIGUUNPSA-N	InChI=1S/C22H36N4O6S/c1-14(2)23-22(28)26-11-15(3)20(31-6)12-25(5)21(27)18-10-17(24-33(7,29)30)8-9-19(18)32-13-16(26)4/h8-10,14-16,20,24H,11-13H2,1-7H3,(H,23,28)/t15-,16+,20-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	C22H36N4O6S		chebi:24995		lincs	LSM-15630;	;formula	C22H36N4O6S
chebi:117378				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		InChI=1S/C28H29FN2O7S/c1-36-20-6-3-7-22(12-20)39(34,35)31-19-8-9-25-23(11-19)24-13-21(37-26(16-32)28(24)38-25)14-27(33)30-15-17-4-2-5-18(29)10-17/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24+,26-,28-/m1/s1	556.605	C28H29FN2O7S	GERXZWRQFCUSQI-BTBRWJRTSA-N	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC(=CC=C5)F		chebi:35358		lincs	LSM-28827;	;formula	C28H29FN2O7S
chebi:58926				L-tagatofuranose 6-phosphate(2-)		C6H11O9P	OCC1(O)O[C@@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O	258.11990	6-O-phosphonato-L-tagatofuranose	BGWGXPAPYGQALX-JMSAOHGTSA-L	L-tagatofuranose 6-phosphate	L-tagatofuranose 6-phosphate dianion	InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5+,6?/m0/s1				formula	C6H11O9P
chebi:96292				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-naphthalenyl ester		509.598	C27H35N5O5	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)[C@H](C)CO	PZGTZQIYRXDXGV-WZOHSFFVSA-N	InChI=1S/C27H35N5O5/c1-19-15-31(20(2)17-33)26(34)9-6-12-32-23(14-28-29-32)18-36-25(19)16-30(3)27(35)37-24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13-14,19-20,25,33H,6,9,12,15-18H2,1-3H3/t19-,20+,25+/m0/s1		chebi:24995		lincs	LSM-7671;	;formula	C27H35N5O5
chebi:112071				1-(1,3-benzodioxol-5-yl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		SLXXNDOTBOUXJA-LNPFQXMTSA-N	C25H32N4O6	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C25H32N4O6/c1-15-11-26-16(2)13-33-21-9-17(5-7-19(21)24(30)29(3)12-23(15)32-4)27-25(31)28-18-6-8-20-22(10-18)35-14-34-20/h5-10,15-16,23,26H,11-14H2,1-4H3,(H2,27,28,31)/t15-,16-,23+/m1/s1	484.546		chebi:24995		lincs	LSM-23484;	;formula	C25H32N4O6
chebi:110989				1-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		DSXVWRRZDLHRDJ-WLCCTRHUSA-N	576.728	C33H44N4O5	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CNC	InChI=1S/C33H44N4O5/c1-22-20-37(23(2)21-38)32(39)28-18-26(35-33(40)36-29-14-9-12-25-11-5-6-13-27(25)29)15-16-30(28)42-24(3)10-7-8-17-41-31(22)19-34-4/h5-6,9,11-16,18,22-24,31,34,38H,7-8,10,17,19-21H2,1-4H3,(H2,35,36,40)/t22-,23+,24+,31-/m0/s1		chebi:24995		lincs	LSM-22433;	;formula	C33H44N4O5
chebi:3503				cefpirome		HR 810	DKOQGJHPHLTOJR-WHRDSVKCSA-N	Cefpirome	514.580	CO\\N=C(/C(=O)N[C@H]1[C@H]2SCC(C[n+]3cccc4CCCc34)=C(N2C1=O)C([O-])=O)c1csc(N)n1	C22H22N6O5S2	InChI=1S/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/b26-15-/t16-,20-/m1/s1		chebi:23066		cas	84957-29-9;	;kegg	C11199	D07649;	;formula	C22H22N6O5S2
chebi:101453				LSM-12816		InChI=1S/C29H41N3O4/c1-19(2)22(5)30-29(35)31(6)16-27-20(3)15-32(21(4)17-33)28(34)26-14-10-9-13-25(26)24-12-8-7-11-23(24)18-36-27/h7-14,19-22,27,33H,15-18H2,1-6H3,(H,30,35)/t20-,21-,22-,27+/m0/s1	RFSXMDVZFWHRJB-GHIUXRNCSA-N	C29H41N3O4	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@@H](C)C(C)C)[C@@H](C)CO	495.655				lincs	LSM-12816;	;formula	C29H41N3O4
chebi:133197				2-hydroxyibuprofen		UJHKVYPPCJBOSG-UHFFFAOYSA-N	Hydroxyibuprofen	Ibuprofen OH	C=1C=C(C=CC1C(C(=O)O)C)CC(O)(C)C	InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15)	C13H18O3	2,4'-(2-Hydroxy-2-methylpropyl)phenylpropionic acid	2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoic acid	222.281		chebi:35868	chebi:26878		cas	51146-55-5;	;hmdb	HMDB60920;	;reaxys	3051852;	;formula	C13H18O3;	;pmid	21079932
chebi:92934				1-[(4-chlorophenyl)methyl]-4-[4-(2-methylphenyl)-1-piperazinyl]pyrazolo[3,4-d]pyrimidine		418.923	CC1=CC=CC=C1N2CCN(CC2)C3=NC=NC4=C3C=NN4CC5=CC=C(C=C5)Cl	C23H23ClN6	InChI=1S/C23H23ClN6/c1-17-4-2-3-5-21(17)28-10-12-29(13-11-28)22-20-14-27-30(23(20)26-16-25-22)15-18-6-8-19(24)9-7-18/h2-9,14,16H,10-13,15H2,1H3	ODKPRIUYEYROGE-UHFFFAOYSA-N				lincs	LSM-3185;	;formula	C23H23ClN6
chebi:117643				N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C29H42N4O5	526.669	FBKKOHUHBUWDTB-HLIRBWCUSA-N	InChI=1S/C29H42N4O5/c1-20-17-33(21(2)19-34)29(36)25-16-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)38-22(3)8-6-7-15-37-27(20)18-32(4)5/h9-14,16,20-22,27,34H,6-8,15,17-19H2,1-5H3,(H,31,35)/t20-,21+,22+,27+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-29092;	;formula	C29H42N4O5
chebi:121480				(2S,4S)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-N-phenyl-3,4-dihydro-2H-pyran-6-carboxamide		LATSOZBAVVRALT-UTKZUKDTSA-N	C22H24BrNO4	InChI=1S/C22H24BrNO4/c23-18-10-8-16(9-11-18)17-14-20(22(26)24-19-6-2-1-3-7-19)28-21(15-17)27-13-5-4-12-25/h1-3,6-11,14,17,21,25H,4-5,12-13,15H2,(H,24,26)/t17-,21+/m1/s1	446.335	C1[C@@H](C=C(O[C@@H]1OCCCCO)C(=O)NC2=CC=CC=C2)C3=CC=C(C=C3)Br		chebi:13248		lincs	LSM-32923;	;formula	C22H24BrNO4
chebi:116259				4-chloro-2-methyl-N-[1-[3-[(1-oxo-2-phenoxyethyl)amino]phenyl]ethylideneamino]-3-pyrazolecarboxamide		XLNLFKUQTGIGBS-UHFFFAOYSA-N	InChI=1S/C21H20ClN5O3/c1-14(25-26-21(29)20-18(22)12-23-27(20)2)15-7-6-8-16(11-15)24-19(28)13-30-17-9-4-3-5-10-17/h3-12H,13H2,1-2H3,(H,24,28)(H,26,29)	425.869	CC(=NNC(=O)C1=C(C=NN1C)Cl)C2=CC(=CC=C2)NC(=O)COC3=CC=CC=C3	C21H20ClN5O3		chebi:13248		lincs	LSM-27714;	;formula	C21H20ClN5O3
chebi:74153				dTDP-5,5-di-C-methyl-beta-L-lyxose(2-)		dTDP-4-O-demethyl-beta-L-noviose(2-)	C17H26N2O15P2	thymidine 5'-[3-(5,5-di-C-methyl-beta-L-lyxopyranosyl) diphosphate]	InChI=1S/C17H28N2O15P2/c1-7-5-19(16(25)18-14(7)24)10-4-8(20)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(22)11(21)13(23)17(2,3)32-15/h5,8-13,15,20-23H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,18,24,25)/p-2/t8-,9+,10+,11-,12+,13+,15+/m0/s1	dTDP-5,5-dimethyl-beta-L-lyxose(2-)	560.34030	dTDP-4-O-demethyl-beta-L-noviose	DVDRTBMEUQUIJJ-FNTRQBMGSA-L	Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O				pmid	12680772;	;formula	C17H26N2O15P2
chebi:31182				Alacepril		Alacepril	C20H26N2O5S				cas	74258-86-9;	;kegg	D01900;	;formula	C20H26N2O5S
chebi:116242				4-chloro-3-[[2-(4-methyl-1-piperidinyl)-1-oxoethyl]amino]benzoic acid methyl ester		VMEHJKKDVHVRQV-UHFFFAOYSA-N	CC1CCN(CC1)CC(=O)NC2=C(C=CC(=C2)C(=O)OC)Cl	324.803	C16H21ClN2O3	InChI=1S/C16H21ClN2O3/c1-11-5-7-19(8-6-11)10-15(20)18-14-9-12(16(21)22-2)3-4-13(14)17/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,20)		chebi:48470		lincs	LSM-27697;	;formula	C16H21ClN2O3
chebi:82760				maytansinoid		maytansinoids		chebi:24995		wikipedia	Maytansinoid;	;patent	US2011158991	US4309428;	;pmid	10075788	1727373	21043240;	;formula	
chebi:114704				4-methyl-7-phenyl-3-pyrazolo[5,1-c][1,2,4]triazinecarboxylic acid ethyl ester		LEXSJFGRMWIXBS-UHFFFAOYSA-N	C15H14N4O2	282.298	InChI=1S/C15H14N4O2/c1-3-21-15(20)14-10(2)19-13(16-17-14)9-12(18-19)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3	CCOC(=O)C1=C(N2C(=CC(=N2)C3=CC=CC=C3)N=N1)C				lincs	LSM-26166;	;formula	C15H14N4O2
chebi:33263				diatomic oxygen		O2				formula	O2
chebi:105199				3-[[(2,3-dimethylanilino)-sulfanylidenemethyl]amino]-1H-indole-2-carboxylic acid ethyl ester		ZHDCEOMEDYWREW-UHFFFAOYSA-N	CCOC(=O)C1=C(C2=CC=CC=C2N1)NC(=S)NC3=CC=CC(=C3C)C	InChI=1S/C20H21N3O2S/c1-4-25-19(24)18-17(14-9-5-6-10-16(14)21-18)23-20(26)22-15-11-7-8-12(2)13(15)3/h5-11,21H,4H2,1-3H3,(H2,22,23,26)	367.466	C20H21N3O2S		chebi:46867		lincs	LSM-16562;	;formula	C20H21N3O2S
chebi:105513				5-bromo-N-(2-oxolanylmethyl)-2-thiophenesulfonamide		YMSHOOSWNDOXNW-UHFFFAOYSA-N	C9H12BrNO3S2	C1CC(OC1)CNS(=O)(=O)C2=CC=C(S2)Br	326.233	InChI=1S/C9H12BrNO3S2/c10-8-3-4-9(15-8)16(12,13)11-6-7-2-1-5-14-7/h3-4,7,11H,1-2,5-6H2				lincs	LSM-16876;	;formula	C9H12BrNO3S2
chebi:121258				2-[5-[(2,5-dimethyl-1-propan-2-yl-3-pyrrolyl)methylidene]-2,4-dioxo-3-thiazolidinyl]propanoic acid methyl ester		InChI=1S/C17H22N2O4S/c1-9(2)18-10(3)7-13(11(18)4)8-14-15(20)19(17(22)24-14)12(5)16(21)23-6/h7-9,12H,1-6H3	350.434	CC1=CC(=C(N1C(C)C)C)C=C2C(=O)N(C(=O)S2)C(C)C(=O)OC	C17H22N2O4S	RAFUWYVVLMWDPD-UHFFFAOYSA-N		chebi:46874		lincs	LSM-32701;	;formula	C17H22N2O4S
chebi:93212				octanoic acid [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methyl-1-oxobut-2-enoxy)-2-oxo-4-(1-oxobutoxy)-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] ester		CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)C(=CC)C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O	C34H50O12	InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1	650.755	IXFPJGBNCFXKPI-LGJGSQFISA-N				lincs	LSM-3545;	;formula	C34H50O12
chebi:51411				circumbiphenyl		naphtho[7',8',1',2':5,10,4]anthra[1,9,8-abcd]coronene	InChI=1S/C38H16/c1-5-19-9-13-23-25-15-11-21-7-3-18-4-8-22-12-16-26-24-14-10-20-6-2-17(1)27-29(19)33(23)37(34(24)30(20)27)38-35(25)31(21)28(18)32(22)36(26)38/h1-16H	472.53364	naphth[2',1',8',7':4,10,5]anthra[1,9,8-abcd]coronene	BEWSIRCXMVBNRU-UHFFFAOYSA-N	c1cc2ccc3c4ccc5ccc6ccc7ccc8c9ccc%10ccc1c1c2c3c(c9c%101)c1c4c5c6c7c81	C38H16				beilstein	2341984;	;cas	41163-25-1;	;formula	C38H16
chebi:32623				D-leucinate		InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t5-/m1/s1	CC(C)C[C@@H](N)C([O-])=O	D-leucinate	(2R)-2-amino-4-methylpentanoate	C6H12NO2	ROHFNLRQFUQHCH-RXMQYKEDSA-M	130.16502	D-leucine anion		chebi:32627		gmelin	533394;	;formula	C6H12NO2
chebi:30660				thyroxine		2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid	InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)	NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O	C15H11I4NO4	DL-Thyroxine	O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodo-DL-tyrosine	776.87006	Thx	thyroxine	XUIIKFGFIJCVMT-UHFFFAOYSA-N		chebi:24864	chebi:53291	chebi:83925	chebi:24863		cas	300-30-1;	;beilstein	2228514;	;pmid	15206581	9824273	24375501;	;formula	C15H11I4NO4
chebi:105884				N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethoxyphenyl)-2,4-dioxobutanamide		LKTXDWAINLJFEV-UHFFFAOYSA-N	CCOC1=CC=C(C=C1)C(=O)CC(=O)C(=O)NCCC2=CC(=C(C=C2)OC)OC	InChI=1S/C22H25NO6/c1-4-29-17-8-6-16(7-9-17)18(24)14-19(25)22(26)23-12-11-15-5-10-20(27-2)21(13-15)28-3/h5-10,13H,4,11-12,14H2,1-3H3,(H,23,26)	399.438	C22H25NO6		chebi:76224		lincs	LSM-17245;	;formula	C22H25NO6
chebi:28172		chebi:24475	chebi:5621		harmaline		Harmaline	RERZNCLIYCABFS-UHFFFAOYSA-N	7-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline	Dihydroharmine	COc1ccc2c3CCN=C(C)c3[nH]c2c1	214.26310	O-Methylharmalol	Harmalol methyl ether	InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3	3,4-Dihydroharmine	7-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole	Armalin	C13H14N2O	Harmidine	harmalin				beilstein	207310;	;kegg	C06536;	;formula	C13H14N2O;	;cas	304-21-2;	;reaxys	207310;	;knapsack	C00001735
chebi:6539				Lorazepam		C15H10Cl2N2O2	Lorazepam				cas	846-49-1;	;kegg	D00365;	;formula	C15H10Cl2N2O2
chebi:82832				(5Z,11Z,14Z)-icosatrienoic acid		all-cis-5,11,14-eicosatrienoic acid	PRHHYVQTPBEDFE-URZBRJKDSA-N	Sciadonic acid	(5Z,11Z,14Z)-icosa-5,11,14-trienoic acid	C20H34O2	5Z,11Z,14Z-eicosatrienoic acid	306.48280	InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,15-16H,2-5,8,11-14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,16-15-	CCCCC\\C=C/C\\C=C/CCCC\\C=C/CCCC(O)=O	all-cis-5,11,14-icosatrienoic acid	C20:3n-6,9,15	(5Z,11Z,14Z)-eicosatrienoic acid		chebi:36036		agr	IND22050076;	;lipid_maps_instance	LMFA01030380;	;reaxys	1713305;	;formula	C20H34O2;	;pmid	11559362	22889893	19270392	17384161	22178003
chebi:64305				2-aminopimelic acid		NC(CCCCC(O)=O)C(O)=O	JUQLUIFNNFIIKC-UHFFFAOYSA-N	C7H13NO4	175.18240	alpha-aminopimelic acid	2-aminoheptanedioic acid	Apm	InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)		chebi:36164	chebi:83925		cas	3721-85-5;	;hmdb	HMDB34252;	;pmid	3079832	2019472;	;formula	C7H13NO4;	;reaxys	1724722
chebi:74825				Thr-Arg		threonylarginine	L-Thr-L-Arg	InChI=1S/C10H21N5O4/c1-5(16)7(11)8(17)15-6(9(18)19)3-2-4-14-10(12)13/h5-7,16H,2-4,11H2,1H3,(H,15,17)(H,18,19)(H4,12,13,14)/t5-,6+,7+/m1/s1	HYLXOQURIOCKIH-VQVTYTSYSA-N	C10H21N5O4	Threoninyl-Arginine	TR	L-threonyl-L-arginine	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O	275.30480		chebi:46761		hmdb	HMDB29055;	;reaxys	5756084;	;formula	C10H21N5O4
chebi:32936				tetracosane		tetracosane	338.65380	POOSGDOYLQNASK-UHFFFAOYSA-N	CH3-[CH2]22-CH3	InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3	CCCCCCCCCCCCCCCCCCCCCCCC	C24H50	n-tetracosane		chebi:83563		wikipedia	Tetracosane;	;cas	646-31-1;	;formula	C24H50;	;beilstein	1758462;	;pmid	22906240	25050317	25154406;	;knapsack	C00032307;	;reaxys	1758462
chebi:128292				(1R)-2-(cyclopropylmethyl)-N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		524.603	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)C(=O)NC5=C(C=C(C=C5)F)F)CC6CC6)CO	C29H34F2N4O3	PQAHYPXXHOCDLA-VWLOTQADSA-N	InChI=1S/C29H34F2N4O3/c1-33-24-14-20(38-2)6-7-21(24)26-27(33)25(16-36)35(15-18-3-4-18)17-29(26)9-11-34(12-10-29)28(37)32-23-8-5-19(30)13-22(23)31/h5-8,13-14,18,25,36H,3-4,9-12,15-17H2,1-2H3,(H,32,37)/t25-/m0/s1				lincs	LSM-39847;	;formula	C29H34F2N4O3
chebi:78302				dTDP-2-deoxy-beta-L-fucose(2-)		C16H24N2O14P2	dTDP-2-deoxy-beta-L-fucose	530.31540	GLUZBIYLBPDBPE-QUTCXQLSSA-L	C[C@@H]1O[C@@H](C[C@H](O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9-,10-,11+,12+,13+,14+/m0/s1				pmid	15078101;	;formula	C16H24N2O14P2;	;metacyc	CPD-15770
chebi:98430				1-(2-fluorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea		C20H27FN4O4	CN1CCN(CC1)C(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3F	InChI=1S/C20H27FN4O4/c1-24-8-10-25(11-9-24)19(27)12-14-6-7-17(18(13-26)29-14)23-20(28)22-16-5-3-2-4-15(16)21/h2-7,14,17-18,26H,8-13H2,1H3,(H2,22,23,28)/t14-,17-,18+/m0/s1	406.452	ZHYLMLAAZLDJNG-JCGIZDLHSA-N				lincs	LSM-9809;	;formula	C20H27FN4O4
chebi:48045				salinosporamide A		313.77634	(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione	ML 858	(-)-salinosporamide A	NGWSFRIPKNWYAO-SHTIJGAHSA-N	InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1	[H][C@@]1(CCCC=C1)[C@H](O)[C@@]12NC(=O)[C@H](CCCl)[C@]1(C)OC2=O	marizomib	marizomibum	NPI 0052	C15H20ClNO4	NPI-0052		chebi:74222	chebi:49043		wikipedia	Salinosporamide_A;	;cas	437742-34-2;	;kegg	D09640;	;formula	C15H20ClNO4;	;beilstein	9349224;	;metacyc	CPD-12674;	;reaxys	9349224;	;knapsack	C00040190;	;pmid	17609425	21247382	22195555	19133779	19022674	21824108	18939815	17497868	15916417	22500807	21058386	24737138	21303921	20479958	21591679	17121896	12548698	25068416
chebi:94417				2-(5H-[1]benzopyrano[2,3-b]pyridin-7-yl)propanoic acid		255.269	InChI=1S/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18)	TVQZAMVBTVNYLA-UHFFFAOYSA-N	CC(C1=CC2=C(C=C1)OC3=C(C2)C=CC=N3)C(=O)O	C15H13NO3				lincs	LSM-5110;	;formula	C15H13NO3
chebi:50868				penicillamine		2-amino-3-methyl-3-sulfanylbutanoic acid	D,L-penicillamine	CC(C)(S)C(N)C(O)=O	DL-beta-mercaptovaline	InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)	(+-)-penicillamine	3,3-dimethylcysteine	2-amino-3-mercapto-3-methylbutyric acid	VVNCNSJFMMFHPL-UHFFFAOYSA-N	149.21238	C5H11NO2S	beta-mercaptovaline	3-sulfanylvaline	DL-3-mercaptovaline		chebi:29256	chebi:83925		beilstein	1722376;	;drugbank	DB00859;	;formula	C5H11NO2S;	;cas	52-66-4
chebi:69358				skimmiarepin C		570.79970	[H][C@@]1(C[C@]([H])(C(O)O1)[C@]1([H])CC[C@]23C[C@]12CC[C@]1([H])[C@@]2(C)CC[C@@H](OC(=O)C=C(C)C)C(C)(C)[C@]2([H])C[C@@H](O)[C@@]31C)[C@]1([H])OC1(C)C	C35H54O6	ITVZPGUBVVWDLH-YPEKPQOMSA-N	InChI=1S/C35H54O6/c1-19(2)15-27(37)40-26-11-12-32(7)23-10-13-34-18-35(34,33(23,8)25(36)17-24(32)30(26,3)4)14-9-21(34)20-16-22(39-29(20)38)28-31(5,6)41-28/h15,20-26,28-29,36,38H,9-14,16-18H2,1-8H3/t20-,21-,22+,23+,24-,25+,26+,28-,29?,32+,33-,34+,35+/m0/s1				pmid	21875114;	;formula	C35H54O6
chebi:61704				oxoicosatetraenoic acid		oxo-ETE	ketoeicosatetraenoic acid	oxoicosatetraenoic acid	keto-ETEs	oxoETE	oxoETEs	oxo-ETEs	oxoicosatetraenoic acids	oxoeicosatetraenoic acids	ketoeicosatetraenoic acids	oxoeicosatetraenoic acid	keto-ETE		chebi:26208	chebi:15904	chebi:53339	chebi:59644		formula	
chebi:52421				3-oxohexacosanoic acid		beta-oxohexacosanoic acid	beta-oxocerotic acid	PJQXMTFEXFYZCU-UHFFFAOYSA-N	3-oxohexacosanoic acid	InChI=1S/C26H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27)24-26(28)29/h2-24H2,1H3,(H,28,29)	410.674	3-oxocerotic acid	C26H50O3	C(CCCCCCC(CC(=O)O)=O)CCCCCCCCCCCCCCCC		chebi:27283	chebi:59644	chebi:47881		formula	C26H50O3
chebi:17717		chebi:26824	chebi:11657	chebi:15140	chebi:9345		sulfoacetaldehyde		2-Sulfoacetaldehyde	InChI=1S/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)	[H]C(=O)CS(O)(=O)=O	JTJIXCMSHWPJJE-UHFFFAOYSA-N	2-oxoethanesulfonic acid	C2H4O4S	124.11676	Sulfoacetaldehyde		chebi:33551	chebi:73359		cas	32797-12-9;	;kegg	C00593;	;knapsack	C00000763;	;formula	C2H4O4S
chebi:67021				N-docosanoylsphinganine		Cer(d18:0/22:0)	DHC-A 18:0/22:0	N-(docosanoyl)-dihydroceramide	N-behenoylsphinganine	C40H81NO3	InChI=1S/C40H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h38-39,42-43H,3-37H2,1-2H3,(H,41,44)/t38-,39+/m0/s1	SXPRAKSDHOEHIG-ZESVVUHVSA-N	N-behenoyldihydroceramide	N-(docosanoyl)-sphinganine	C22DH Cer	N-docosanoyldihydroceramide	N-docosanoylsphinganine	624.07600	N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docosanamide	N-docosanoyldihydrosphingosine	N-behenoyldihydrosphingosine	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC		chebi:31488		hmdb	HMDB11765;	;reaxys	11734127;	;formula	C40H81NO3;	;lipid_maps_instance	LMSP02020010
chebi:121164				2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)-N-(2-oxolanylmethyl)-2-propenamide		COC1=C(C=C(C(=C1)C=C(C#N)C(=O)NCC2CCCO2)[N+](=O)[O-])OC	C17H19N3O6	HUSSABQFGBWBBS-UHFFFAOYSA-N	361.350	InChI=1S/C17H19N3O6/c1-24-15-7-11(14(20(22)23)8-16(15)25-2)6-12(9-18)17(21)19-10-13-4-3-5-26-13/h6-8,13H,3-5,10H2,1-2H3,(H,19,21)		chebi:23247		lincs	LSM-32607;	;formula	C17H19N3O6
chebi:123980				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		TZZBFWYXJRWVGT-RPPIVITFSA-N	InChI=1S/C29H35F3N4O5/c1-17-14-36(18(2)16-37)26(38)13-20-12-23(33-27(39)19-4-5-19)10-11-24(20)41-25(17)15-35(3)28(40)34-22-8-6-21(7-9-22)29(30,31)32/h6-12,17-19,25,37H,4-5,13-16H2,1-3H3,(H,33,39)(H,34,40)/t17-,18-,25-/m0/s1	C29H35F3N4O5	576.608	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-35422;	;formula	C29H35F3N4O5
chebi:17588		chebi:6245	chebi:13122	chebi:43117	chebi:21329		L-homocysteine		C4H9NO2S	L-2-Amino-4-mercaptobutyric acid	(2S)-2-amino-4-sulfanylbutanoic acid	FFFHZYDWPBMWHY-VKHMYHEASA-N	L-2-amino-4-mercaptobutyric acid	Hcy	L-Homocysteine	135.18500	L-homocysteine	InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1	N[C@@H](CCS)C(O)=O		chebi:17230	chebi:26650		pdbechem	HCS;	;kegg	C00155;	;hmdb	HMDB00742;	;knapsack	C00001365;	;formula	C4H9NO2S;	;cas	6027-13-0;	;drugbank	DB04422;	;pmid	16702349	19383686	15131313	15365276	11686577;	;metacyc	HOMO-CYS;	;reaxys	1721685
chebi:82346				Methylthiouracil		Cc1cc(=O)[nH]c(=S)[nH]1	HWGBHCRJGXAGEU-UHFFFAOYSA-N	InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)	C5H6N2OS	142.17900				cas	56-04-2;	;kegg	D07231	C19265;	;formula	C5H6N2OS
chebi:19168				17-oxo steroid		17-ketosteroids	17-oxo steroids	17-keto steroids		chebi:3992	chebi:35789		formula	
chebi:113528				5,7-dimethoxy-1-benzopyran-2-one		206.195	COC1=CC(=C2C=CC(=O)OC2=C1)OC	InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3	C11H10O4	NXJCRELRQHZBQA-UHFFFAOYSA-N				lincs	LSM-24938;	;formula	C11H10O4
chebi:106782				(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		525.724	OPCOPDBCCFUTHV-ZRIOWSNCSA-N	InChI=1S/C31H47N3O4/c1-23-19-34(24(2)22-35)31(36)28-18-27(32(4)5)15-16-29(28)38-25(3)12-10-11-17-37-30(23)21-33(6)20-26-13-8-7-9-14-26/h7-9,13-16,18,23-25,30,35H,10-12,17,19-22H2,1-6H3/t23-,24-,25+,30+/m1/s1	C31H47N3O4	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3		chebi:24995		lincs	LSM-18137;	;formula	C31H47N3O4
chebi:4833				Erioflorin acetate		390.428	C21H26O7	Erioflorin acetate	InChI=1S/C21H26O7/c1-10(2)19(23)27-16-9-21(6)17(28-21)8-14(25-13(5)22)11(3)7-15-18(16)12(4)20(24)26-15/h7,14-18H,1,4,8-9H2,2-3,5-6H3/b11-7-/t14-,15+,16+,17+,18-,21+/m0/s1	CC(=O)O[C@H]1C[C@H]2O[C@]2(C)C[C@@H](OC(=O)C(C)=C)[C@@H]2[C@H](OC(=O)C2=C)\\C=C1\\C	RXIZKFBTUOTBOZ-PTZLTHSXSA-N		chebi:73011		cas	27542-23-0;	;kegg	C09412;	;knapsack	C00003260;	;formula	C21H26O7
chebi:70060				Landomycin D		OUHUAIDDBQQIFA-MXODATPMSA-N	InChI=1S/C31H34O12/c1-11-6-14-8-17(34)25-27(23(14)16(33)7-11)30(39)24-15(32)4-5-20(26(24)29(25)38)42-21-10-19(36)31(13(3)41-21)43-22-9-18(35)28(37)12(2)40-22/h4-7,12-13,17-19,21-22,28,31-37H,8-10H2,1-3H3/t12-,13-,17-,18-,19-,21+,22+,28-,31-/m1/s1	C31H34O12	[H][C@@]1(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O[C@H](C[C@H]1O)Oc1ccc(O)c2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12	598.59450		chebi:22580		kegg	C18684;	;pmid	21188999;	;formula	C31H34O12
chebi:98811				LSM-10190		XYLRKRISJMFHFX-GBKCLDHKSA-N	C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20+,21-,22+/m1/s1	473.563		chebi:24995		lincs	LSM-10190;	;formula	C25H35N3O6
chebi:86692				lignin cw compound-146		344.12598835999995	RZQIXUFNKNMUKN-UHFFFAOYSA-N	C19H20O6	CC(C=1C=CC(=C(C1)OC)OCC(C=2C=CC(=C(C2)OC)OC)=O)=O	InChI=1S/C19H20O6/c1-12(20)13-5-8-17(19(9-13)24-4)25-11-15(21)14-6-7-16(22-2)18(10-14)23-3/h5-10H,11H2,1-4H3		chebi:76224		formula	C19H20O6
chebi:64186				(2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid		C4H8NO7P	N[C@H](C(O)=O)C(=O)COP(O)(O)=O	LMKSRFWSQAKTOE-VKHMYHEASA-N	InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/t3-/m0/s1	(2S)-2-Amino-3-oxo-4-phosphonooxybutanoate	213.08260	3-oxo-O-phosphono-L-homoserine	L-2-Amino-3-oxo-4-phosphonooxybutyrate		chebi:16273		kegg	C07335;	;formula	C4H8NO7P
chebi:84766				alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo		N-formyl-alpha-D-perosaminyl-(1->3)-N-formyl-alpha-D-perosamine	4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->3)-4-deoxy-4-formamido-alpha-D-rhamnopyranose	4,6-dideoxy-3-O-(4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl)-4-formamido-alpha-D-mannopyranose	alpha-D-Rha4NFo-(1->3)-alpha-D-Rha4NFo	C14H24N2O9	YYKBTJOTEUWOKU-KVDZQZSKSA-N	C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]2O)[C@@H]1NC=O	Rha4NFo(1->3)Rha4NFo	InChI=1S/C14H24N2O9/c1-5-7(15-3-17)9(19)10(20)14(24-5)25-12-8(16-4-18)6(2)23-13(22)11(12)21/h3-14,19-22H,1-2H3,(H,15,17)(H,16,18)/t5-,6-,7-,8-,9+,10+,11+,12+,13+,14-/m1/s1	364.34840	4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranose	4-deoxy-3-O-(4-deoxy-4-formamido-alpha-D-rhamnopyranosyl)-4-formamido-alpha-D-rhamnopyranose				pmid	25263136	26063236	25653412;	;formula	C14H24N2O9
chebi:92648				N'-[2-(3,4-dichlorophenyl)ethyl]-N,N,N'-trimethylethane-1,2-diamine		275.218	CN(C)CCN(C)CCC1=CC(=C(C=C1)Cl)Cl	InChI=1S/C13H20Cl2N2/c1-16(2)8-9-17(3)7-6-11-4-5-12(14)13(15)10-11/h4-5,10H,6-9H2,1-3H3	MGVRNMUKTZOQOW-UHFFFAOYSA-N	C13H20Cl2N2		chebi:32877		lincs	LSM-2810;	;formula	C13H20Cl2N2
chebi:81317				cyclo-Dopa-glucuronylglucoside		OC[C@H]1O[C@@H](Oc2cc3C[C@H](Nc3cc2O)C(O)=O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O	InChI=1S/C21H27NO15/c23-4-10-11(25)13(27)17(37-20-15(29)12(26)14(28)16(36-20)19(32)33)21(35-10)34-9-2-5-1-7(18(30)31)22-6(5)3-8(9)24/h2-3,7,10-17,20-29H,1,4H2,(H,30,31)(H,32,33)/t7-,10+,11+,12-,13-,14-,15+,16-,17+,20-,21+/m0/s1	NSZZLJRPLSVZFT-RZVKFFEFSA-N	C21H27NO15	533.43680		chebi:24302		kegg	C17752;	;formula	C21H27NO15
chebi:66215				5,6,7,4'-tetrahydroxyflavonol-3-O-rutinoside		QYRJNVCANQPMCH-QGAVNTNWSA-N	C27H30O16	InChI=1S/C27H30O16/c1-8-15(30)20(35)22(37)26(40-8)39-7-13-17(32)21(36)23(38)27(42-13)43-25-19(34)14-12(6-11(29)16(31)18(14)33)41-24(25)9-2-4-10(28)5-3-9/h2-6,8,13,15,17,20-23,26-33,35-38H,7H2,1H3/t8-,13+,15-,17+,20+,21-,22+,23+,26+,27-/m0/s1	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)c(O)c(O)c4c3=O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	610.51750				pmid	9599286;	;formula	C27H30O16
chebi:31686				Idarubicin hydrochloride		C26H27NO9.HCl	Idarubicin hydrochloride				cas	57852-57-0;	;kegg	D01747;	;formula	C26H27NO9.HCl
chebi:73630				Phe-Ala		C12H16N2O3	L-phenylalanyl-L-alanine	FA	F-A	phenylalanylalanine	InChI=1S/C12H16N2O3/c1-8(12(16)17)14-11(15)10(13)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1	236.26700	L-Phe-L-Ala	C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O	MIDZLCFIAINOQN-WPRPVWTQSA-N		chebi:46761		cas	3918-87-4;	;hmdb	HMDB28988;	;reaxys	2220413;	;formula	C12H16N2O3
chebi:86985				1-[(9Z,12Z)-octadecadienoyl]-2-icosanoyl-sn-glycerol		Diacylglycerol(18:2w6/20:0)	DG(18:2n6/20:0)	Diacylglycerol(18:2n6/20:0)	DG(18:2w6/20:0)	DG(18:2(9Z,12Z)/20:0/0:0)	DAG(18:2n6/20:0)	(2S)-1-hydroxy-3-{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}propan-2-yl icosanoate	649.03910	1-Linoleoyl-2-arachidonyl-sn-glycerol	DAG(18:2w6/20:0)	C41H76O5	InChI=1S/C41H76O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,39,42H,3-11,13,15-17,19-20,22-38H2,1-2H3/b14-12-,21-18-/t39-/m0/s1	CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	ZNOIOLWTHOFTSX-LWXJMYDFSA-N		chebi:17815	chebi:86984		hmdb	HMDB07252;	;formula	C41H76O5;	;lipid_maps_instance	LMGL02010089
chebi:80727				AK-toxin I		413.46360	C23H27NO6	HGSOUJPIFSDBKJ-OUYMFVGOSA-N	InChI=1S/C23H27NO6/c1-16(18-11-7-6-8-12-18)21(24-17(2)25)22(28)30-19(23(3)15-29-23)13-9-4-5-10-14-20(26)27/h4-14,16,19,21H,15H2,1-3H3,(H,24,25)(H,26,27)/b5-4-,13-9+,14-10+	CC(C(NC(C)=O)C(=O)OC(\\C=C\\C=C/C=C/C(O)=O)C1(C)CO1)c1ccccc1				cas	85146-09-4;	;kegg	C16787;	;knapsack	C00024781;	;formula	C23H27NO6
chebi:7587				nitroalkane		Nitroparaffin	nitroalkanes	nitroalkane	Nitroalkane	Nitroalkan	46.006	NO2R				kegg	C06058;	;formula	NO2R
chebi:117512				2-[(1R,3S,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C25H28FN3O5	C1CC1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	469.506	HFXZOAOZNJYYEY-IGSZLMQBSA-N	InChI=1S/C25H28FN3O5/c26-19-3-1-2-4-20(19)29-25(32)28-15-7-8-21-17(9-15)18-10-16(33-22(13-30)24(18)34-21)11-23(31)27-12-14-5-6-14/h1-4,7-9,14,16,18,22,24,30H,5-6,10-13H2,(H,27,31)(H2,28,29,32)/t16-,18-,22+,24+/m0/s1				lincs	LSM-28961;	;formula	C25H28FN3O5
chebi:203600				1D-myo-inositol 1,4,5-trisphosphate(6-)		1D-myo-inositol 1,4,5-trisphosphate hexaanion	O[C@@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1OP([O-])([O-])=O	MMWCIQZXVOZEGG-XJTPDSDZSA-H	1D-myo-inositol 1,4,5-tris(phosphate)	1D-myo-inositol 1,4,5-trisphosphate	1D-myo-inositol 1,4,5-triphosphate(6-)	414.04790	1D-myo-inositol 1,4,5-triphosphate hexaanion	C6H9O15P3	InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2+,3+,4-,5-,6-/m1/s1				beilstein	4303027;	;formula	C6H9O15P3
chebi:71510				anthocyanidin 3,5-di-O-beta-D-glucoside		OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O	anthocyanidin 3,5-di-O-beta-D-glucosides	C27H29O15R2		chebi:22569		pmid	10066805	18375606;	;formula	C27H29O15R2
chebi:37407		chebi:37406		cyclic ether		cyclic ethers	epoxy compounds	cyclic ether		chebi:25698		formula	
chebi:98809				LSM-10188		InChI=1S/C35H42N4O4/c1-23-19-39(24(2)21-40)34(41)33-32(29-17-11-12-18-30(29)38(33)5)28-16-10-9-15-27(28)22-43-31(23)20-37(4)35(42)36-25(3)26-13-7-6-8-14-26/h6-18,23-25,31,40H,19-22H2,1-5H3,(H,36,42)/t23-,24+,25-,31-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@H](C)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	C35H42N4O4	WVFRUYXRTWIHMU-XDAUYTPDSA-N	582.734		chebi:46867		lincs	LSM-10188;	;formula	C35H42N4O4
chebi:59758				omega-amino fatty acid		omega-amino fatty acids	omega-amino fatty acid	omega-amino FA		chebi:59650		pmid	10762255;	;formula	
chebi:109917				1-[[(2R,3S)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea		RGYLHRJGNKTVCX-BERHBOFZSA-N	InChI=1S/C30H38N4O4/c1-21-18-34(22(2)20-35)29(36)26-16-24(15-14-23-10-6-4-7-11-23)17-31-28(26)38-27(21)19-33(3)30(37)32-25-12-8-5-9-13-25/h5,8-9,12-13,16-17,21-23,27,35H,4,6-7,10-11,18-20H2,1-3H3,(H,32,37)/t21-,22-,27-/m0/s1	C30H38N4O4	518.648	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO				lincs	LSM-21344;	;formula	C30H38N4O4
chebi:112481				4,4,4-trifluoro-N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbutanamide		SUQCROIYCBRRRP-INMHGKMJSA-N	InChI=1S/C20H32F3N5O4/c1-14-10-27(15(2)12-29)19(31)5-4-8-28-16(9-24-25-28)13-32-17(14)11-26(3)18(30)6-7-20(21,22)23/h9,14-15,17,29H,4-8,10-13H2,1-3H3/t14-,15-,17+/m1/s1	463.495	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)CCC(F)(F)F)[C@H](C)CO	C20H32F3N5O4		chebi:24995		lincs	LSM-23893;	;formula	C20H32F3N5O4
chebi:121792				2-(4-butyl-4-methyl-2,5-dioxo-1-imidazolidinyl)-N-[4-(4-morpholinylsulfonyl)phenyl]acetamide		C20H28N4O6S	452.526	ISHJBUDZMOAMBR-UHFFFAOYSA-N	InChI=1S/C20H28N4O6S/c1-3-4-9-20(2)18(26)24(19(27)22-20)14-17(25)21-15-5-7-16(8-6-15)31(28,29)23-10-12-30-13-11-23/h5-8H,3-4,9-14H2,1-2H3,(H,21,25)(H,22,27)	CCCCC1(C(=O)N(C(=O)N1)CC(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCOCC3)C				lincs	LSM-33235;	;formula	C20H28N4O6S
chebi:112937				4-chloro-3-[[(2-methyl-3-nitrophenyl)-oxomethyl]amino]benzoic acid methyl ester		MDLHXDJFBNRUMM-UHFFFAOYSA-N	C16H13ClN2O5	348.738	CC1=C(C=CC=C1[N+](=O)[O-])C(=O)NC2=C(C=CC(=C2)C(=O)OC)Cl	InChI=1S/C16H13ClN2O5/c1-9-11(4-3-5-14(9)19(22)23)15(20)18-13-8-10(16(21)24-2)6-7-12(13)17/h3-8H,1-2H3,(H,18,20)		chebi:22702		lincs	LSM-24347;	;formula	C16H13ClN2O5
chebi:9288				streptozocin		Zanosar	estreptozocina	Streptozocinium	streptozocin	CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	streptozocine	Streptozotocin	InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1	2-deoxy-2-{[methyl(nitroso)carbamoyl]amino}-alpha-D-glucopyranose	C8H15N3O7	2-Deoxy-2-(((methylnitrosoamino)carbonyl)amino)-D-glucopyranose	2-Deoxy-2-(3-methyl-3-nitrosoureido)-D-glucopyranose	streptozocinum	265.22072	N-D-Glucosyl-(2)-N'-nitrosomethylurea	ZSJLQEPLLKMAKR-GKHCUFPYSA-N	N-D-Glucosyl-(2)-N&#39;-nitrosomethylharnstoff				wikipedia	Streptozocin;	;beilstein	2060675;	;kegg	D05932	C07313;	;hmdb	HMDB14572;	;formula	C8H15N3O7;	;drugbank	DB00428;	;cas	18883-66-4;	;patent	US2005272738	US2008085882	US2005271747	FR1434920	US4156777;	;pmid	23333576	23151907	23612842	23662406	12613763	23600389	2954873;	;reaxys	2060675
chebi:74774				5-[2-(feruloyl)ethen-1-yl]thalidomide		460.43550	HEMJTXBCAXHSBV-YPCIICBESA-N	5-[(1E,4E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopenta-1,4-dien-1-yl]thalidomide	2-(2,6-dioxopiperidin-3-yl)-5-[(1E,4E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopenta-1,4-dien-1-yl]-1H-isoindole-1,3(2H)-dione	C25H20N2O7	COc1cc(\\C=C\\C(=O)\\C=C\\c2ccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c3c2)ccc1O	InChI=1S/C25H20N2O7/c1-34-21-13-15(5-10-20(21)29)3-7-16(28)6-2-14-4-8-17-18(12-14)25(33)27(24(17)32)19-9-11-22(30)26-23(19)31/h2-8,10,12-13,19,29H,9,11H2,1H3,(H,26,30,31)/b6-2+,7-3+		chebi:35356	chebi:35618	chebi:51689		pmid	23784627;	;formula	C25H20N2O7
chebi:117027				2-hydroxy-N-[1-(5-nitro-2-tetrazolyl)propan-2-ylideneamino]benzamide		CC(=NNC(=O)C1=CC=CC=C1O)CN2N=C(N=N2)[N+](=O)[O-]	C11H11N7O4	305.250	XGSLUVVSOPYNSC-UHFFFAOYSA-N	InChI=1S/C11H11N7O4/c1-7(6-17-15-11(14-16-17)18(21)22)12-13-10(20)8-4-2-3-5-9(8)19/h2-5,19H,6H2,1H3,(H,13,20)		chebi:53443		lincs	LSM-28475;	;formula	C11H11N7O4
chebi:103812				1-[[(4R,5S)-8-(2-cyclopentylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea		InChI=1S/C29H35F2N3O5S/c1-19-16-34(20(2)18-35)40(37,38)28-13-10-22(9-8-21-6-4-5-7-21)14-26(28)39-27(19)17-33(3)29(36)32-25-15-23(30)11-12-24(25)31/h10-15,19-21,27,35H,4-7,16-18H2,1-3H3,(H,32,36)/t19-,20-,27-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@H](C)CO	CROBQSVNIOLQSN-SEXOINJZSA-N	C29H35F2N3O5S	575.669				lincs	LSM-15156;	;formula	C29H35F2N3O5S
chebi:17909		chebi:9350	chebi:15141		polysulfur		Sn	Sulfur	sulphur	sulfur, homopolymer	S	Sulfur, precipitated	(S)nS2	polysulfur				cas	9035-99-8	7704-34-9;	;pesticides	sulfur;	;kegg	C00087;	;formula	(S)nS2
chebi:90265				alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-ceramide(2-)		alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-ceramide(2-)	[C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])(C([O-])=O)O[C@@H]([C@H]([C@@]2(O[C@](C[C@H](O)[C@H]2NC(=O)C)(C([O-])=O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)OC[C@@H]([C@@H](*)O)NC(=O)*)CO)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@H]6O[C@@H]([C@@H]([C@@H]([C@H]6O[C@@H]7O[C@H]([C@H]([C@H]([C@@H]7O)O)O)C)O)O)CO)NC(C)=O)[H])O)CO	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	C58H92N4O43R2	1533.354		chebi:79346		formula	C58H92N4O43R2
chebi:72308				globostellatic acid C		(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-(acetyloxy)-3-[(3E,5E,7E)-10-hydroxy-9-methoxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid	556.73000	DIBFODPMNNITET-MYCFXNEXSA-N	C33H48O7	[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\\C3=C(C)/C=C/C=C(C)/C=C/C(OC)C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C(O)=O	InChI=1S/C33H48O7/c1-20(13-14-26(39-9)30(4,5)38)11-10-12-21(2)28-23(35)19-25-31(6)18-16-27(40-22(3)34)33(8,29(36)37)24(31)15-17-32(25,28)7/h10-14,24-27,38H,15-19H2,1-9H3,(H,36,37)/b12-10+,14-13+,20-11+,28-21+/t24-,25+,26?,27-,31+,32+,33-/m1/s1		chebi:47622	chebi:25698	chebi:51689	chebi:35871		formula	C33H48O7
chebi:62096				alkynic fatty acyl-CoA		acetylenic fatty acyl-coenzyme As	alkynic-FA-CoA	alkynic-FA-CoAs	acetylenic fatty acyl-CoAs	alkynic fatty acyl-coenzyme A	acetylenic fatty acyl-CoA	acetylenic fatty acyl-coenzyme A		chebi:73474	chebi:37554		
chebi:94706				N-(1-phthalazinylamino)carbamic acid ethyl ester		232.239	CCOC(=O)NNC1=NN=CC2=CC=CC=C21	C11H12N4O2	InChI=1S/C11H12N4O2/c1-2-17-11(16)15-14-10-9-6-4-3-5-8(9)7-12-13-10/h3-7H,2H2,1H3,(H,13,14)(H,15,16)	WGZDBVOTUVNQFP-UHFFFAOYSA-N				lincs	LSM-5763;	;formula	C11H12N4O2
chebi:41674		chebi:41668	chebi:4008		cyclohexane-1,2-dione		C6H8O2	1,2-cyclohexanedione	cyclohexan-1,2-dione	1,2-cyclohexadione	1,2-dioxocyclohexane	112.12652	O=C1CCCCC1=O	OILAIQUEIWYQPH-UHFFFAOYSA-N	InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2	cyclohexane-1,2-dione		chebi:23478		beilstein	507419;	;kegg	C06105;	;hmdb	HMDB31344;	;gmelin	533208;	;formula	112.12652	C6H8O2;	;cas	765-87-7;	;pmid	9261119;	;reaxys	507419
chebi:2528				Ajugasterone C		480.635	InChI=1S/C27H44O7/c1-14(2)6-7-22(32)26(5,33)21-8-9-27(34)16-11-17(28)15-10-18(29)19(30)12-24(15,3)23(16)20(31)13-25(21,27)4/h11,14-15,18-23,29-34H,6-10,12-13H2,1-5H3/t15-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27+/m0/s1	Ajugasterone C	CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C	C27H44O7	LQGNCUXDDPRDJH-UKTRSHMFSA-N				cas	23044-80-6;	;kegg	C08811;	;knapsack	C00003643;	;formula	C27H44O7
chebi:31136				5-hydroxyferuloyl-CoA		COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)cc(O)c1O	S-[3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoyl]-CoA	InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t19-,24-,25-,26+,30-/m1/s1	5-Hydroxyferuloyl-CoA	3,4-dihydroxy-5-methoxycinnamoyl-CoA	coenzyme A, S-(3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoate)	ILSPFIPSQSFPCN-PVMJKYSESA-N	959.70200	5-hydroxyferuloyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]-CoA	C31H44N7O20P3S	S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]-coenzyme A	S-[3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoyl]-coenzyme A		chebi:17984		pdbechem	FRE;	;kegg	C12203;	;formula	C31H44N7O20P3S;	;cas	59862-14-5;	;pmid	17976886	10482677	7994176	16099486	16153410;	;knapsack	C00007361;	;reaxys	7683506
chebi:67735				Hippolide D		VMRVXHUEJXPHNA-IPXRHAJHSA-N	(2E,5E,9E)-2-[(3R)-3-[(3S)-2,5-dioxooxolan-3-yl]-3-hydroxypropylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal	[H][C@]1(CC(=O)OC1=O)[C@H](O)C\\C=C(/CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C=O	C25H36O5	416.55030	InChI=1S/C25H36O5/c1-18(2)8-5-9-19(3)10-6-11-20(4)12-7-13-21(17-26)14-15-23(27)22-16-24(28)30-25(22)29/h8,10,12,14,17,22-23,27H,5-7,9,11,13,15-16H2,1-4H3/b19-10+,20-12+,21-14+/t22-,23+/m0/s1				pmid	21548579;	;formula	C25H36O5
chebi:62419				(1R,2S)-epoxypropylphosphonate(2-)		fosfomycin(2-)	YMDXZJFXQJVXBF-STHAYSLISA-L	136.04320	fosfomycin dianion	(1R,2S)-epoxypropylphosphonate dianion	C[C@@H]1O[C@@H]1P([O-])([O-])=O	fosfomycin	InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/p-2/t2-,3+/m0/s1	C3H5O4P	[(2R,3S)-3-methyloxiran-2-yl]phosphonate	(1R,2S)-epoxypropylphosphonate		chebi:71285		pmid	832538	3782953	18656958	6725145	6357073	3637200	10681332	3900283	6440482	6739142;	;formula	C3H5O4P
chebi:79146				oscr#24		C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O	14-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]tetradecanoic acid	C20H38O6	InChI=1S/C20H38O6/c1-16-17(21)15-18(22)20(26-16)25-14-12-10-8-6-4-2-3-5-7-9-11-13-19(23)24/h16-18,20-22H,2-15H2,1H3,(H,23,24)/t16-,17+,18+,20+/m0/s1	374.51210	ODXIHYQVXXYLQK-JRBPQWBISA-N	14-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tetradecanoic acid		chebi:25384		smid	oscr%2324;	;cas	1355682-20-0;	;reaxys	22233435;	;formula	C20H38O6;	;pmid	22239548
chebi:68312				powelline Trifluoroacetic acid		C19H20F3NO6	OC(=O)C(F)(F)F.[H][C@@]12C[C@@H](O)C=C[C@]11CCN2Cc2c(OC)c3OCOc3cc12	TYQNCTKRDNOEKZ-NKDGEMLNSA-N	Crinan-3-ol, 1,2-didehydro-7-methoxy-, (3alpha)- Trifluoroacetic acid	InChI=1S/C17H19NO4.C2HF3O2/c1-20-15-11-8-18-5-4-17(3-2-10(19)6-14(17)18)12(11)7-13-16(15)22-9-21-13;3-2(4,5)1(6)7/h2-3,7,10,14,19H,4-6,8-9H2,1H3;(H,6,7)/t10-,14+,17+;/m0./s1	415.36040				cas	7363-25-9;	;kegg	C12163;	;knapsack	C00024429;	;formula	C19H20F3NO6;	;pmid	21314165
chebi:22058				S-(methylbutanoyl)dihydrolipoamide		C13H25NO2S2		chebi:23750		formula	C13H25NO2S2
chebi:127097				[(1R)-7-methoxy-2-[(3-methoxyphenyl)methyl]-1'-(2-pyridinylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		InChI=1S/C29H32N4O3/c1-35-22-8-5-6-20(12-22)14-33-19-29(17-32(18-29)15-21-7-3-4-11-30-21)27-24-10-9-23(36-2)13-25(24)31-28(27)26(33)16-34/h3-13,26,31,34H,14-19H2,1-2H3/t26-/m0/s1	MIXUGIDMCUQDBF-SANMLTNESA-N	484.590	C29H32N4O3	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)CC5=CC=CC=N5)CC6=CC(=CC=C6)OC)CO				lincs	LSM-38660;	;formula	C29H32N4O3
chebi:114896				2-[(2-methyl-4-benzofuro[3,2-d]pyrimidinyl)thio]-N-(phenylmethyl)acetamide		WNQMTIUEFBINEP-UHFFFAOYSA-N	C20H17N3O2S	CC1=NC2=C(C(=N1)SCC(=O)NCC3=CC=CC=C3)OC4=CC=CC=C42	InChI=1S/C20H17N3O2S/c1-13-22-18-15-9-5-6-10-16(15)25-19(18)20(23-13)26-12-17(24)21-11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,21,24)	363.435				lincs	LSM-26359;	;formula	C20H17N3O2S
chebi:28157		chebi:26139	chebi:69684	chebi:75100	chebi:8221		pinocembrin		(2S)-pinocembrin	C15H12O4	URFCJEUYXNAHFI-ZDUSSCGKSA-N	256.25340	InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1	(2S)-5,7-dihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one	Dihydrochrysin	(S)-5,7-dihydroxyflavanone	(S)-2,3-Dihydro-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one	Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccccc1	5,7-Dihydroxyflavanone	Galangin flavanone		chebi:38749		wikipedia	Pinocembrin;	;cas	480-39-7;	;lincs	LSM-4126;	;kegg	C09827;	;hmdb	HMDB30808;	;formula	C15H12O4	256.25340;	;lipid_maps_instance	LMPK12140214;	;metacyc	CPD-6991;	;pmid	23725838	23847074	23179089	22050318	23594163	23212747	23697399	23725831	23669639	21973101	23611777;	;knapsack	C00000992;	;reaxys	88951
chebi:99802				2-[(2S,4aR,12aS)-8-[[(3,5-dimethylanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		481.542	ANPNCKARMDTJMY-XKCSPQBFSA-N	CC1=CC(=CC(=C1)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@@H](CC[C@H](O4)CC(=O)OC)N(C3=O)C)C	InChI=1S/C26H31N3O6/c1-15-9-16(2)11-18(10-15)28-26(32)27-17-5-8-22-20(12-17)25(31)29(3)21-7-6-19(13-24(30)33-4)35-23(21)14-34-22/h5,8-12,19,21,23H,6-7,13-14H2,1-4H3,(H2,27,28,32)/t19-,21+,23+/m0/s1	C26H31N3O6				lincs	LSM-11181;	;formula	C26H31N3O6
chebi:30764		chebi:1538	chebi:20064	chebi:39892		3-hydroxybenzoic acid		3-HYDROXYBENZOIC ACID	3-Hydroxybenzoic acid	OC(=O)c1cccc(O)c1	3-carboxyphenol	m-hydroxybenzoic acid	IJFXRHURBJZNAO-UHFFFAOYSA-N	m-salicylic acid	C7H6O3	3-hydroxybenzoic acid	m-Hydroxybenzoic acid	138.12074	InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)		chebi:25389		wikipedia	3-Hydroxybenzoic_acid;	;beilstein	508160;	;pdbechem	3HB;	;kegg	C00587;	;hmdb	HMDB02466;	;formula	C7H6O3;	;gmelin	3338;	;cas	99-06-9;	;reaxys	508160;	;knapsack	C00040822;	;pmid	23718125	23392766	21539432	23113660
chebi:124324				(2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		C32H41N3O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H](C)CO	KPMYWLOWNANZDW-OXYPMYLPSA-N	531.687	InChI=1S/C32H41N3O4/c1-23-19-35(24(2)22-36)32(37)18-26-17-27(33(3)4)13-16-30(26)39-31(23)21-34(5)20-25-11-14-29(15-12-25)38-28-9-7-6-8-10-28/h6-17,23-24,31,36H,18-22H2,1-5H3/t23-,24+,31+/m1/s1		chebi:35618		lincs	LSM-35766;	;formula	C32H41N3O4
chebi:62237				cardiolipin(2-)		a diphosphatidylglycerol(2-)	1',3'-bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol(2-)	a cardiolipin	C13H16O17P2R4	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	diphosphatidylglycerol(2-)	1',3'-bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol (2-)	a diphosphatidylglycerol (2-)		chebi:76529		metacyc	CARDIOLIPIN;	;formula	C13H16O17P2R4
chebi:91231				piperaquine		1,3-bis[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propane	C29H32Cl2N6	7-chloro-4-(4-{3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl}piperazin-1-yl)quinoline	UCRHFBCYFMIWHC-UHFFFAOYSA-N	535.512	piperaquinoline	C12=CC=C(C=C1N=CC=C2N3CCN(CC3)CCCN4CCN(CC4)C=5C=CN=C6C5C=CC(=C6)Cl)Cl	InChI=1S/C29H32Cl2N6/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29/h2-9,20-21H,1,10-19H2				cas	4085-31-8;	;wikipedia	Piperaquine;	;pmid	18378269	25975936	26695060	26821381	15610051	22515619	19773652	21914092	25748707	25221689;	;formula	C29H32Cl2N6;	;reaxys	905079
chebi:102537				2-[(3R,6aR,8R,10aR)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone		UZQWVSGPDQQYNK-YSFYHYPLSA-N	C23H34FN3O4	InChI=1S/C23H34FN3O4/c1-25-7-9-26(10-8-25)23(29)12-20-5-6-21-22(31-20)16-30-15-19(28)14-27(21)13-17-3-2-4-18(24)11-17/h2-4,11,19-22,28H,5-10,12-16H2,1H3/t19-,20-,21-,22+/m1/s1	435.533	CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3CC4=CC(=CC=C4)F)O				lincs	LSM-13884;	;formula	C23H34FN3O4
chebi:83957		chebi:77669		1-O-(1,2-saturated-alkyl)-sn-glycerol		1-O-(1,2-saturated-alkyl)-sn-glycerol	OC[C@H](O)COC[*]	C4H9O3R	105.11250		chebi:15850		formula	C4H9O3R
chebi:68386				flavalin C		C16H24O3	InChI=1S/C16H24O3/c1-10-6-5-8-16-9-7-12(17)13(15(10,16)3)11(2)14(18-4)19-16/h5,8,10-11,13-14H,6-7,9H2,1-4H3/t10-,11-,13+,14-,15-,16+/m0/s1	FVTXNULUHYXYOE-HPYGTKAVSA-N	[H][C@@]12[C@H](C)[C@@H](OC)O[C@@]3(CCC1=O)C=CC[C@H](C)[C@@]23C	264.36000	rel-(1S,5S,6S,7S,8S,9S)-9-methoxy-5,6,8-trimethyl-10-oxatricyclo[5.3.3.0(1,6)]tridec-2-en-13-one	(1S*,4aS*,8S*,8aS*,10S*,11S*)-10-methoxy-8,8a,11-trimethyl-1,3,4,7,8,8a-hexahydro-2H-4a,1-(epoxyethano)naphthalen-2-one		chebi:3992	chebi:37407		pmid	21204521;	;formula	C16H24O3;	;reaxys	21306699
chebi:85927				(14E)-hexadecenoyl-CoA(4-)		C37H60N7O17P3S	C\\C=C\\CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(14E)-hexadecenoyl-coenzyme A(4-)	(E)-hexadec-14-enoyl-CoA(4-)	InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h4-5,24-26,30-32,36,47-48H,6-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b5-4+/t26-,30-,31-,32+,36-/m1/s1	(14E)-hexadecenoyl-CoA	HIHIIKWURVKNRP-JVUDVJARSA-J	(E)-hexadec-14-enoyl-coenzyme A(4-)	999.89700		chebi:77331	chebi:83139		pmid	18992816	17360547;	;formula	C37H60N7O17P3S
chebi:121330				2-(1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)thio]-5-methyl-3-pyrazolamine		C17H13FN4S2	WQULVOUQEHSSMH-UHFFFAOYSA-N	CC1=NN(C(=C1SC2=CC=C(C=C2)F)N)C3=NC4=CC=CC=C4S3	InChI=1S/C17H13FN4S2/c1-10-15(23-12-8-6-11(18)7-9-12)16(19)22(21-10)17-20-13-4-2-3-5-14(13)24-17/h2-9H,19H2,1H3	356.443		chebi:35683		lincs	LSM-32773;	;formula	C17H13FN4S2
chebi:122454				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[[4-oxanyl(oxo)methyl]amino]ethyl]-3-oxanyl]-4-pyridinecarboxamide		391.462	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)C2CCOCC2)CO)NC(=O)C3=CC=NC=C3	InChI=1S/C20H29N3O5/c24-13-18-17(23-20(26)14-3-8-21-9-4-14)2-1-16(28-18)5-10-22-19(25)15-6-11-27-12-7-15/h3-4,8-9,15-18,24H,1-2,5-7,10-13H2,(H,22,25)(H,23,26)/t16-,17-,18+/m1/s1	ZAWCCEHPCRSVNF-KURKYZTESA-N	C20H29N3O5				lincs	LSM-33897;	;formula	C20H29N3O5
chebi:91283				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc		alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	GlcNAc (Man)8c	C56H95NO46	[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O)NC(=O)C)O	InChI=1S/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-55-47(36(80)27(71)16(6-62)94-55)103-56-46(35(79)26(70)17(7-63)95-56)102-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)10-88-50-40(84)43(28(72)19(96-50)9-87-49-37(81)31(75)22(66)12(2-58)90-49)99-54-45(34(78)25(69)15(5-61)93-54)101-51-38(82)32(76)23(67)13(3-59)91-51/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50+,51-,52-,53+,54-,55-,56-/m1/s1	alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosamine	1518.335	KJAYXCCGPDNITQ-MDNXHJKSSA-N	alpha-Manp-(1->2)-alpha-Manp-(1->2)-alpha-Manp-(1->3)-[alpha-Manp-(1->6)-[alpha-Manp-(1->2)-alpha-Manp-(1->3)]-alpha-Manp-(1->6)]-beta-Manp-(1->4)-beta-GlcpNAc	alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->6)-[alpha-Man-(1->2)-alpha-Man-(1->3)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc				pmid	23591838;	;formula	C56H95NO46
chebi:114844				N'-[(4-chlorophenyl)-oxomethyl]-2-hydroxy-3-methylbenzohydrazide		ZGYTXQNJBNXQPJ-UHFFFAOYSA-N	InChI=1S/C15H13ClN2O3/c1-9-3-2-4-12(13(9)19)15(21)18-17-14(20)10-5-7-11(16)8-6-10/h2-8,19H,1H3,(H,17,20)(H,18,21)	C15H13ClN2O3	CC1=CC=CC(=C1O)C(=O)NNC(=O)C2=CC=C(C=C2)Cl	304.729		chebi:53443		lincs	LSM-26306;	;formula	C15H13ClN2O3
chebi:35572				phorone		sym-Diisopropylidene acetone	C9H14O	CC(C)=CC(=O)C=C(C)C	MTZWHHIREPJPTG-UHFFFAOYSA-N	138.20686	InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3	Diisopropylidene acetone	2,6-dimethylhepta-2,5-dien-4-one	s-Diisopropylidene acetone	Diisobutenyl ketone	2,5-Heptadien-4-one, 2,6-dimethyl-		chebi:35575		cas	504-20-1;	;formula	C9H14O
chebi:125681				N-(4-fluorophenyl)-N'-hydroxyoctanediamide		LVPDNYLMHLHWBD-UHFFFAOYSA-N	282.311	InChI=1S/C14H19FN2O3/c15-11-7-9-12(10-8-11)16-13(18)5-3-1-2-4-6-14(19)17-20/h7-10,20H,1-6H2,(H,16,18)(H,17,19)	C14H19FN2O3	C1=CC(=CC=C1NC(=O)CCCCCCC(=O)NO)F		chebi:13248		lincs	LSM-37250;	;formula	C14H19FN2O3
chebi:8094				phenylephrine hydrochloride		OCYSGIYOVXAGKQ-FVGYRXGTSA-N	Neo-Synephrine	Dionephrine	Mydfrin	C9H14ClNO2	[H+].[Cl-].CNC[C@H](O)c1cccc(O)c1	203.66570	C9H13NO2.HCl	3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol hydrochloride	InChI=1S/C9H13NO2.ClH/c1-10-6-9(12)7-3-2-4-8(11)5-7;/h2-5,9-12H,6H2,1H3;1H/t9-;/m0./s1				wikipedia	Phenylephrine;	;beilstein	4158948;	;kegg	D00511;	;formula	C9H13NO2.HCl	C9H14ClNO2;	;drugbank	DB00388;	;cas	61-76-7;	;patent	US1954389	US1932347
chebi:88481				DG(16:1(9Z)/22:4(7Z,10Z,13Z,16Z)/0:0)		DAG(16:1w7/22:4w6)	Diacylglycerol	DAG(16:1/22:4)	Diglyceride	1-Palmitoleoyl-2-adrenoyl-sn-glycerol	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,20-21,24,26,39,42H,3-10,12,15,19,22-23,25,27-38H2,1-2H3/b13-11-,16-14-,18-17-,21-20-,26-24-/t39-/m0/s1	IEGKTGQMTJQYNI-BBXHSGSRSA-N	DG(38:5)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate	Diacylglycerol(38:5)	Diacylglycerol(16:1n7/22:4n6)	DAG(16:1n7/22:4n6)	DAG(38:5)	Diacylglycerol(16:1w7/22:4w6)	DG(16:1n7/22:4n6)	642.993	Diacylglycerol(16:1/22:4)	DG(16:1w7/22:4w6)	C41H70O5	DG(16:1/22:4)		chebi:18035		hmdb	HMDB07147;	;pmid	20671299;	;formula	C41H70O5
chebi:120517				N-[3-cyano-4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]cyclohexanecarboxamide		C25H30N4O2	CXVYOXRNBIRROT-UHFFFAOYSA-N	InChI=1S/C25H30N4O2/c1-31-23-10-8-22(9-11-23)28-13-15-29(16-14-28)24-12-7-21(17-20(24)18-26)27-25(30)19-5-3-2-4-6-19/h7-12,17,19H,2-6,13-16H2,1H3,(H,27,30)	418.532	COC1=CC=C(C=C1)N2CCN(CC2)C3=C(C=C(C=C3)NC(=O)C4CCCCC4)C#N				lincs	LSM-31960;	;formula	C25H30N4O2
chebi:125730				1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(phenylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone		InChI=1S/C26H31N3O4/c1-27-21-11-19(33-3)9-10-20(21)24-25(27)22(13-30)29(23(31)14-32-2)17-26(24)15-28(16-26)12-18-7-5-4-6-8-18/h4-11,22,30H,12-17H2,1-3H3/t22-/m1/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)CC5=CC=CC=C5)C(=O)COC)CO	DNCWFJGHBTUPKD-JOCHJYFZSA-N	449.543	C26H31N3O4				lincs	LSM-37299;	;formula	C26H31N3O4
chebi:6041				(+)-isopiperitenone		(4S)-p-mentha-1,8-dien-3-one	C10H14O	Isopiperitenone	SEZLYIWMVRUIKT-VIFPVBQESA-N	[H][C@]1(CCC(C)=CC1=O)C(C)=C	(6S)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-one	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m0/s1	150.21756		chebi:50110		beilstein	2613177	5247310;	;cas	529-01-1;	;kegg	C02289;	;knapsack	C00010890;	;formula	C10H14O
chebi:51486				methyllithium		DVSDBMFJEQPWNO-UHFFFAOYSA-N	21.97552	LiMe	CH3Li	InChI=1S/CH3.Li/h1H3;	[Li]C	methyllithium				beilstein	3587162;	;cas	917-54-4;	;gmelin	288;	;formula	CH3Li
chebi:69329				(1S,2R,5R,6S,7S,8S,10R)-6-hydroxy-2-ethoxy-4-oxopseudoguai-11(13)-en-12,8-olide		CCO[C@@H]1CC(=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)C(=C)[C@H]1[C@@H]2O	YXYLQALWYQEJAY-LAMAJPJRSA-N	308.36950	InChI=1S/C17H24O5/c1-5-21-11-7-12(18)17(4)14(11)8(2)6-10-13(15(17)19)9(3)16(20)22-10/h8,10-11,13-15,19H,3,5-7H2,1-2,4H3/t8-,10+,11-,13-,14-,15+,17-/m1/s1	(3aS,4S,4aR,7R,7aS,8R,9aS)-7-ethoxy-4-hydroxy-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione	C17H24O5		chebi:37581	chebi:3992	chebi:35681	chebi:25698	chebi:76704		pmid	21894898;	;formula	C17H24O5;	;reaxys	21902556
chebi:35860				1-methylphenanthrene		C15H12	InChI=1S/C15H12/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H3	Cc1cccc2c1ccc1ccccc21	192.25578	DOWJXOHBNXRUOD-UHFFFAOYSA-N	1-methylphenanthrene				beilstein	1861851;	;kegg	C19457;	;formula	C15H12;	;cas	832-69-9;	;pmid	24709094	23553963	24407477	6338362;	;reaxys	1861851
chebi:3061				bepridil		C24H34N2O	UIEATEWHFDRYRU-UHFFFAOYSA-N	Bepadin	N-benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline	Bepridil	InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3	366.53960	CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1		chebi:32876		wikipedia	Bepridil;	;beilstein	5993674;	;lincs	LSM-1898;	;kegg	D07520	C06847;	;formula	C24H34N2O;	;cas	64706-54-3;	;drugbank	DB01244
chebi:58188				UDP-N-acetyl-D-galactosamine 4-sulfate(3-)		CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	uridine 5'-[3-(2-acetamido-2-deoxy-4-O-sulfonato-D-galactopyranosyl) diphosphate]	InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/p-3/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1	ITVFJXYJMFKBES-RXKPRGQLSA-K	UDP-N-acetyl-D-galactosamine 4-sulfate trianion	684.39300	C17H24N3O20P2S		chebi:58958		formula	C17H24N3O20P2S
chebi:37000				(4S,5R)-dethiobiotin		C[C@H]1NC(=O)N[C@H]1CCCCCC(O)=O	InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m1/s1	AUTOLBMXDDTRRT-SFYZADRCSA-N	214.26160	C10H18N2O3	6-[(4S,5R)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid		chebi:16691		beilstein	958698;	;formula	C10H18N2O3
chebi:50108				5alpha-cholane-3alpha,7alpha,12alpha,24-tetrol		5alpha-cholane-3alpha,7alpha,12alpha,24-tetrol	[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCO	5alpha-Cholan-3alpha,7alpha,12alpha,24-tetrol	Petromyzonol	BMSROUVLRAQRBY-JLIFGLSWSA-N	C24H42O4	InChI=1S/C24H42O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h14-22,25-28H,4-13H2,1-3H3/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1	394.58788		chebi:36835		beilstein	5965024;	;kegg	C16258;	;formula	C24H42O4;	;lipid_maps_instance	LMST04010301
chebi:85711				cis-dodec-2-enoyl-[acp]		C12H21OS	213.36000	CCCCCCCCC\\C=C/C(=O)S*		chebi:85710		pmid	22221091;	;formula	C12H21OS
chebi:58747				1D-myo-inositol 1,2,3,5,6-pentakisphosphate(10-)		O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O	1D-myo-inositol 1,2,3,5,6-pentakis(phosphate)	1D-myo-inositol 1,2,3,5,6-pentakisphosphate	C6H7O21P5	569.97600	InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4-,5-,6-/m1/s1	(1R,2R,3S,4R,5S,6S)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis(phosphate)	CTPQAXVNYGZUAJ-UOTPTPDRSA-D				beilstein	8035380;	;formula	C6H7O21P5
chebi:133727				1,7-dimethylurate anion		1,7-dimethylurate anions				formula	
chebi:77693				CTBT		7-chlorotetrazolo[5,1-c][1,2,4]benzotriazine	206.59200	7-chlorotetrazolo[5,1-c]benzo[1.2.4]triazine	C7H3ClN6	Clc1ccc2c(c1)nnc1nnnn21	InChI=1S/C7H3ClN6/c8-4-1-2-6-5(3-4)9-10-7-11-12-13-14(6)7/h1-3H	MFYMBIZGFDNLPT-UHFFFAOYSA-N				patent	EP1502918;	;pmid	23939632	17204400	23176778	22212016	20202201	22909133;	;formula	C7H3ClN6;	;reaxys	12163903
chebi:92672				[2-methyl-1-(3-phenylprop-2-enyl)-3-imidazo[1,2-a]pyridin-4-iumyl]-diphenyl-sulfanylidenephosphorane		465.571	CC1=C([N+]2=CC=CC=C2N1CC=CC3=CC=CC=C3)P(=S)(C4=CC=CC=C4)C5=CC=CC=C5	InChI=1S/C29H26N2PS/c1-24-29(32(33,26-17-7-3-8-18-26)27-19-9-4-10-20-27)31-22-12-11-21-28(31)30(24)23-13-16-25-14-5-2-6-15-25/h2-22H,23H2,1H3/q+1	C29H26N2PS	VSWYSDPXUHVQCG-UHFFFAOYSA-N				lincs	LSM-2841;	;formula	C29H26N2PS
chebi:16955		chebi:13329	chebi:21153	chebi:5214		GDP-4-dehydro-6-deoxy-alpha-D-mannose		Guanosine diphosphate-4-keto-6-deoxy-D-mannose	GDP-4-dehydro-D-rhamnose	587.32604	C16H23N5O15P2	InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1	PNHLMHWWFOPQLK-BKUUWRAGSA-N	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)C1=O	Guanosine 5'-(trihydrogen diphosphate), P'-(6-deoxy-alpha-D-lyxo-hexopyranos-4-ulos-1-yl) ester	Gdp-4-keto-6-deoxymannose	GDP-4-oxo-6-deoxy-D-mannose	GDP-4-keto-6-deoxy-D-mannose	guanosine 5'-[3-(6-deoxy-alpha-D-lyxo-hexopyranosyl-4-ulose) dihydrogen diphosphate]	GDP-4-dehydro-6-deoxy-D-talose	GDP-4-dehydro-6-deoxy-D-mannose				cas	18186-48-6;	;kegg	C01222;	;hmdb	HMDB01346;	;knapsack	C00007244;	;formula	C16H23N5O15P2
chebi:99863				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C28H29N3O5	SNGIXDWGPLKZOT-VRTJCWFZSA-N	487.548	InChI=1S/C28H29N3O5/c1-17(18-6-3-2-4-7-18)30-26(33)14-21-13-23-22-12-20(31-28(34)19-8-5-11-29-15-19)9-10-24(22)36-27(23)25(16-32)35-21/h2-12,15,17,21,23,25,27,32H,13-14,16H2,1H3,(H,30,33)(H,31,34)/t17-,21-,23-,25+,27+/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5				lincs	LSM-11242;	;formula	C28H29N3O5
chebi:101698				LSM-13061		C32H38N2O4	VTQGPDBOURHJNB-KJMNMTOCSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H](C)C4=CC=CC=C4)[C@H](C)CO	514.656	InChI=1S/C32H38N2O4/c1-22-18-34(23(2)20-35)32(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-38-30(22)19-33(4)31(36)24(3)25-12-6-5-7-13-25/h5-17,22-24,30,35H,18-21H2,1-4H3/t22-,23-,24-,30+/m1/s1		chebi:22160		lincs	LSM-13061;	;formula	C32H38N2O4
chebi:126806				[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[oxo(2-pyridinyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-4-ylmethanone		IBDAQUBWSFJDHC-HKBOAZHASA-N	400.431	C23H20N4O3	InChI=1S/C23H20N4O3/c28-14-20-21-16-5-1-2-7-18(16)26(22(29)15-8-11-24-12-9-15)13-19(21)27(20)23(30)17-6-3-4-10-25-17/h1-12,19-21,28H,13-14H2/t19-,20+,21+/m1/s1	C1[C@@H]2[C@@H]([C@@H](N2C(=O)C3=CC=CC=N3)CO)C4=CC=CC=C4N1C(=O)C5=CC=NC=C5				lincs	LSM-38369;	;formula	C23H20N4O3
chebi:30669				1,2-bis(diphenylphosphino)ethane		InChI=1S/C26H24P2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2	dppe	bis(diphenylphosphine)ethane	C(CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1	C26H24P2	398.41628	1,2-bis(diphenylphosphino)-ethane	1,2-bis(diphenylphosphino)ethane	Diphos	ethane-1,2-diylbis(diphenylphosphane)	QFMZQPDHXULLKC-UHFFFAOYSA-N				cas	1663-45-2;	;beilstein	761261;	;gmelin	9052;	;formula	C26H24P2
chebi:71562				alpha-Neup5Ac-(2->3)-[alpha-Neup5Ac-(2->6)]-alpha-D-GalpNAc		alpha-Neu5Ac-(2->3)-[alpha-Neu5Ac-(2->6)]-alpha-D-GalNAc	InChI=1S/C30H49N3O22/c1-9(36)31-17-12(39)4-29(27(47)48,53-23(17)20(43)14(41)6-34)51-8-16-22(45)25(19(26(46)52-16)33-11(3)38)55-30(28(49)50)5-13(40)18(32-10(2)37)24(54-30)21(44)15(42)7-35/h12-26,34-35,39-46H,4-8H2,1-3H3,(H,31,36)(H,32,37)(H,33,38)(H,47,48)(H,49,50)/t12-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26-,29+,30-/m0/s1	JHJJWKBGTKLJMJ-DODZNRSXSA-N	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)]-2-acetamido-2-deoxy-alpha-D-galactopyranose	Neu5Acalpha2-3(Neu5Acalpha2-6)GalNAcalpha	N-acetyl-alpha-neuraminyl-(2->3)-[N-acetyl-alpha-neuraminyl-(2->6)]-N-acetyl-alpha-D-galactosamine	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	Neu5Aca2-6(Neu5Aca2-3)GalNAca	803.71700	C30H49N3O22				pmid	19443021	25568069;	;formula	C30H49N3O22
chebi:8775				Randainol		InChI=1S/C18H18O3/c1-2-4-13-6-8-17(20)15(11-13)16-12-14(5-3-10-19)7-9-18(16)21/h2-3,5-9,11-12,19-21H,1,4,10H2/b5-3+	282.334	C18H18O3	OUJJWPMPNAGHRR-HWKANZROSA-N	C1=CC(CC=C)=CC(C2=C(C=CC(=C2)/C=C/CO)O)=C1O	Randainol				cas	93753-25-4;	;kegg	C10878;	;knapsack	C00002622;	;formula	C18H18O3
chebi:85897				11-deoxy-beta-rhodomycin		CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1O	InChI=1S/C28H33NO9/c1-5-28(36)11-18(38-19-10-16(29(3)4)23(31)12(2)37-19)21-15(27(28)35)9-14-22(26(21)34)25(33)20-13(24(14)32)7-6-8-17(20)30/h6-9,12,16,18-19,23,27,30-31,34-36H,5,10-11H2,1-4H3/t12-,16-,18-,19-,23+,27+,28+/m0/s1	IWALHFMBCZSCRZ-SONOWFOZSA-N	(1S,3R,4R)-3-ethyl-3,4,10,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranoside	C28H33NO9	527.56290		chebi:25830		pmid	15548527;	;formula	C28H33NO9;	;reaxys	7786739
chebi:77013				beta-naphthoflavone		C19H12O2	272.29740	InChI=1S/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H	benzo[f]flavone	OUGIDAPQYNCXRA-UHFFFAOYSA-N	3-phenyl-1H-naphtho(2,1-b)pyran-1-one	5,6-benzoflavone	3-phenyl-1H-benzo[f]chromen-1-one	O=c1cc(oc2ccc3ccccc3c12)-c1ccccc1	beta-NF				wikipedia	Beta-Naphthoflavone;	;formula	C19H12O2;	;cas	6051-87-2;	;drugbank	DB06732;	;pmid	20060304	3924427	16730384	20843940	19969063	22167217	8430058	11697852	18535361	24163404	21624442;	;reaxys	18991
chebi:83340				(R)-orciprenaline(1+)		212.26500	LMOINURANNBYCM-NSHDSACASA-O	N-[(2R)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]propan-2-aminium	CC(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1	InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3/p+1/t11-/m0/s1	C11H18NO3				formula	C11H18NO3
chebi:70926				N-tricosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		805.20290	CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	4-hydroxy-15-methyl-N-tricosanoylhexadecasphinganine-1-phosphocholine	InChI=1S/C45H93N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-44(49)46-42(40-54-55(51,52)53-39-38-47(4,5)6)45(50)43(48)36-33-30-27-25-24-26-29-32-35-41(2)3/h41-43,45,48,50H,7-40H2,1-6H3,(H-,46,49,51,52)/t42-,43+,45-/m0/s1	DDPYBJXAOQDGBV-LKFPOFNCSA-N	C45H93N2O7P		chebi:70776		formula	C45H93N2O7P
chebi:96360				N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide		539.645	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)C(=O)C4=CN=CC=C4)[C@@H](C)CO	C28H33N3O6S	ZKVMCHGVVVSISB-CUVVAGTFSA-N	InChI=1S/C28H33N3O6S/c1-19-16-31(20(2)18-32)38(34,35)27-12-11-21(23-9-5-6-10-24(23)36-4)14-25(27)37-26(19)17-30(3)28(33)22-8-7-13-29-15-22/h5-15,19-20,26,32H,16-18H2,1-4H3/t19-,20-,26+/m0/s1		chebi:25529		lincs	LSM-7739;	;formula	C28H33N3O6S
chebi:69717				Euphorbiaproliferin F		3beta-O-propinoyl-5alpha,7beta,15beta-tri-O-acetyl-14beta-O-benzoyl-14-deoxomyrsinol	InChI=1S/C36H44O11/c1-9-27(40)45-29-20(4)17-36(47-23(7)39)28(29)31(44-22(6)38)35-18-42-34(8,33(36)46-32(41)24-13-11-10-12-14-24)30(35)25(19(2)3)15-16-26(35)43-21(5)37/h10-16,20,25-26,28-31,33H,2,9,17-18H2,1,3-8H3/t20-,25+,26+,28+,29-,30-,31+,33-,34+,35+,36+/m0/s1	[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@H](C(C)=C)[C@@]13[H])[C@@H]2OC(C)=O	652.72800	C36H44O11	ZZBAAVUVYUBEGL-WDBLXRTOSA-N		chebi:36054		pmid	21928782;	;formula	C36H44O11
chebi:99019				(2S,3S,3aR,9bR)-7-(1-cyclohexenyl)-3-(hydroxymethyl)-1-(4-oxazolylmethyl)-6-oxo-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C1CCC(=CC1)C2=CC=C3[C@H]4[C@@H](CN3C2=O)[C@@H]([C@H](N4CC5=COC=N5)C(=O)NC6=CC=CC=C6)CO	InChI=1S/C28H30N4O4/c33-15-23-22-14-31-24(12-11-21(28(31)35)18-7-3-1-4-8-18)25(22)32(13-20-16-36-17-29-20)26(23)27(34)30-19-9-5-2-6-10-19/h2,5-7,9-12,16-17,22-23,25-26,33H,1,3-4,8,13-15H2,(H,30,34)/t22-,23-,25+,26-/m0/s1	C28H30N4O4	486.563	NLGBQKPPTNRTKJ-LJCOXQHRSA-N		chebi:22475		lincs	LSM-10398;	;formula	C28H30N4O4
chebi:17019		chebi:336	chebi:10997	chebi:18681		(R)-amygdalin		XUCIJNAGGSZNQT-JHSLDZJXSA-N	(R)-Amygdalin	(R)-amygdalin	(R)-Laenitrile	C20H27NO11	(R)-Amygdaloside	D-amygdalin	(-)-D-mandelonitrile beta-D-gentiobioside	InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1	D-(-)-mandelonitrile-beta-D-gentiobioside	457.429	C(#N)[C@H](O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO[C@]2([C@H](O)[C@@H](O)[C@H](O)[C@H](O2)CO)[H])C3=CC=CC=C3	D-mandelonitrile-beta-D-glucosido-6-beta-D-glucoside	(2R)-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile		chebi:27613		wikipedia	Amygdalin;	;beilstein	66856;	;kegg	C08325;	;hmdb	HMDB35030;	;formula	C20H27NO11;	;cas	29883-15-6;	;reaxys	66856;	;pmid	26719286	25050339	20191348	10670815	25237385	16652960	12428943	7092570	16880611	27119432	26431391	17359643	12232058	12372866	12975776;	;knapsack	C00001437;	;metacyc	CPD-1125
chebi:73786				Ala-Gly zwitterion		146.14450	AG zwitterion	L-alanylglycine zwitterion	L-Ala-Gly zwitterion	C[C@H]([NH3+])C(=O)NCC([O-])=O	InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1	C5H10N2O3	CXISPYVYMQWFLE-VKHMYHEASA-N	{[(2S)-2-azaniumylpropanoyl]amino}acetate	{[(2S)-2-ammoniopropanoyl]amino}acetate	L-alanylglycine		chebi:60466		metacyc	ALA-GLY;	;formula	C5H10N2O3
chebi:115322				N-[(4R,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		InChI=1S/C22H33N3O6/c1-14-10-25(16(3)26)15(2)12-31-19-8-7-17(23-21(27)13-29-5)9-18(19)22(28)24(4)11-20(14)30-6/h7-9,14-15,20H,10-13H2,1-6H3,(H,23,27)/t14-,15-,20-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C	IPCOCSCQFWJAQB-STXHMFSFSA-N	C22H33N3O6	435.515		chebi:24995		lincs	LSM-26779;	;formula	C22H33N3O6
chebi:95282				LSM-6617		IVUIXLGQUMIHNB-UHFFFAOYSA-N	COC1=CC2=C(C=C1)N(C3=C2N=C4N(C3=O)CCS4)CC(=O)N5CCC(CC5)CC6=CC=CC=C6	488.603	C27H28N4O3S	InChI=1S/C27H28N4O3S/c1-34-20-7-8-22-21(16-20)24-25(26(33)30-13-14-35-27(30)28-24)31(22)17-23(32)29-11-9-19(10-12-29)15-18-5-3-2-4-6-18/h2-8,16,19H,9-15,17H2,1H3				lincs	LSM-6617;	;formula	C27H28N4O3S
chebi:129314				(1R)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(3-methylphenyl)sulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		LFOOAYMMTLFPQJ-MHZLTWQESA-N	592.683	CC1=CC(=CC=C1)S(=O)(=O)N2CCC3(CC2)CN([C@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)C(=O)NC6=CC(=CC=C6)F	InChI=1S/C31H33FN4O5S/c1-20-5-3-8-24(15-20)42(39,40)35-13-11-31(12-14-35)19-36(30(38)33-22-7-4-6-21(32)16-22)27(18-37)29-28(31)25-10-9-23(41-2)17-26(25)34-29/h3-10,15-17,27,34,37H,11-14,18-19H2,1-2H3,(H,33,38)/t27-/m0/s1	C31H33FN4O5S				lincs	LSM-40865;	;formula	C31H33FN4O5S
chebi:40052				3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-6-methyl-3,7-dihydro-2H-pyrrolo[2,3-d]pyrimidin-2-one		3-(2'-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-6-METHYL-3,7-DIHYDRO-2H-PYRROLO[2,3-D]PYRIMIDIN-2-ONE	VOKZMFPBFFRNPZ-IVZWLZJFSA-N	3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-methyl-3,7-dihydro-2H-pyrrolo[2,3-d]pyrimidin-2-one	345.24522	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])c2c([H])c(n([H])c2nc1=O)C([H])([H])[H]	C12H16N3O7P	InChI=1S/C12H16N3O7P/c1-6-2-7-4-15(12(17)14-11(7)13-6)10-3-8(16)9(22-10)5-21-23(18,19)20/h2,4,8-10,16H,3,5H2,1H3,(H,13,14,17)(H2,18,19,20)/t8-,9+,10+/m0/s1				pdbechem	4PC;	;formula	C12H16N3O7P
chebi:103795				(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@H]1CNC)[C@@H](C)CO	C22H29N3O4	399.484	InChI=1S/C22H29N3O4/c1-14-12-25(15(2)13-26)22(27)19-9-17(16-5-7-18(28-4)8-6-16)10-24-21(19)29-20(14)11-23-3/h5-10,14-15,20,23,26H,11-13H2,1-4H3/t14-,15-,20-/m0/s1	KUOLKNDJLDMVPT-AVYPCKFXSA-N				lincs	LSM-15139;	;formula	C22H29N3O4
chebi:66146				kitastatin 1		3-amino-N-[(2S,5S,8S,13S,16R,17S)-5-[(2S)-butan-2-yl]-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl]-2-hydroxybenzamide	InChI=1S/C36H53N3O12/c1-11-19(6)28-31(43)38-24(15-17(2)3)29(41)36(9,10)35(47)50-25(16-18(4)5)33(45)48-20(7)26(34(46)49-21(8)32(44)51-28)39-30(42)22-13-12-14-23(37)27(22)40/h12-14,17-21,24-26,28,40H,11,15-16,37H2,1-10H3,(H,38,43)(H,39,42)/t19-,20+,21-,24-,25-,26-,28-/m0/s1	C36H53N3O12	[H][C@]1(OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(N)c2O)[C@@H](C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)CC	719.81890	NHGPGFIEZTYBBN-FBIIVLIJSA-N		chebi:35213	chebi:22702	chebi:50471		patent	US2010197570;	;pmid	17608530;	;formula	C36H53N3O12;	;reaxys	11184598
chebi:46534		chebi:46531	chebi:32769		3-fluoro-L-tyrosine		(2S)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid	N[C@@H](Cc1ccc(O)c(F)c1)C(O)=O	199.17904	3-fluoro-L-tyrosine	C9H10FNO3	InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1	VIIAUOZUUGXERI-ZETCQYMHSA-N	3-FLUOROTYROSINE		chebi:32771	chebi:83822		beilstein	3204802	5018195;	;drugbank	DB04436;	;pdbechem	YOF;	;formula	C9H10FNO3	199.17904;	;cas	139-26-4
chebi:115134				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C23H32N4O4S/c1-15-11-27(13-22-24-8-9-32-22)16(2)14-31-20-7-6-18(25-17(3)28)10-19(20)23(29)26(4)12-21(15)30-5/h6-10,15-16,21H,11-14H2,1-5H3,(H,25,28)/t15-,16-,21+/m1/s1	460.592	DJUMVAZPGRPTOB-ZOCZFRKYSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3	C23H32N4O4S		chebi:24995		lincs	LSM-26595;	;formula	C23H32N4O4S
chebi:110161				LSM-21588		514.608	InChI=1S/C29H38O8/c1-16-19-8-10-27(5)25(18-9-11-34-15-18)36-24(32)14-29(16,27)37-22-13-21(35-17(2)30)26(3,4)20(28(19,22)6)12-23(31)33-7/h9,11,15,19-22,25H,1,8,10,12-14H2,2-7H3/t19?,20-,21-,22-,25-,27-,28+,29-/m0/s1	UWOANMOYULTSJG-UASXDGGGSA-N	CC(=O)O[C@H]1C[C@H]2[C@@]([C@H](C1(C)C)CC(=O)OC)(C3CC[C@]4([C@@H](OC(=O)C[C@@]4(C3=C)O2)C5=COC=C5)C)C	C29H38O8				lincs	LSM-21588;	;formula	C29H38O8
chebi:117056				N-(3-acetylphenyl)-2-[[6-chloro-3-(2-hydroxypropyl)-4-methyl-2-oxo-1-benzopyran-7-yl]oxy]acetamide		443.878	ZEOTTYLCJGDTHS-UHFFFAOYSA-N	C23H22ClNO6	InChI=1S/C23H22ClNO6/c1-12(26)7-18-13(2)17-9-19(24)21(10-20(17)31-23(18)29)30-11-22(28)25-16-6-4-5-15(8-16)14(3)27/h4-6,8-10,12,26H,7,11H2,1-3H3,(H,25,28)	CC1=C(C(=O)OC2=CC(=C(C=C12)Cl)OCC(=O)NC3=CC=CC(=C3)C(=O)C)CC(C)O		chebi:76224		lincs	LSM-28503;	;formula	C23H22ClNO6
chebi:132017				S-tetradecanoyl-4'-phosphopantetheine(2-)		InChI=1S/C25H49N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29)37-19-18-26-21(28)16-17-27-24(31)23(30)25(2,3)20-35-36(32,33)34/h23,30H,4-20H2,1-3H3,(H,26,28)(H,27,31)(H2,32,33,34)/p-2/t23-/m0/s1	HDTINWYIVVMRIN-QHCPKHFHSA-L	C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCCCCCCCC	C25H47N2O8PS	tetradecanoyl-4'-phosphopantetheine(2-)	N(3)-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-N-[2-(tetradecanoylsulfanyl)ethyl]-beta-alaninamide	566.690	S-myristoyl-4'-phosphopantetheine(2-)	tetradecanoyl-4'-phosphopantetheine	myristoyl-4'-phosphopantetheine(2-)		chebi:132023		formula	C25H47N2O8PS
chebi:66012				herquline B		314.42190	15-methyl-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-diene-6,9-dione	CN1CC2CC3=CC(C4C=C(CCC4=O)CC1CN2)C(=O)CC3	InChI=1S/C19H26N2O2/c1-21-11-14-6-12-2-4-18(22)16(8-12)17-9-13(3-5-19(17)23)7-15(21)10-20-14/h8-9,14-17,20H,2-7,10-11H2,1H3	C19H26N2O2	IKEHAWAEPHQJSM-UHFFFAOYSA-N		chebi:3992		pmid	8609085;	;formula	C19H26N2O2;	;reaxys	7436484
chebi:26996				thromboxanes B		OC1C[C@H](O)[C@H]([*])[C@@H]([*])O1	TXB	116.11520	C5H8O3R2		chebi:26995	chebi:38131		formula	C5H8O3R2
chebi:4553				dihydroanhydropodorhizol		Yatein	[C@H]1([C@@H](CC2=CC3=C(OCO3)C=C2)COC1=O)CC4=CC(=C(OC)C(=C4)OC)OC	400.423	C22H24O7	(-)-yatein	GMLDZDDTZKXJLU-JKSUJKDBSA-N	(3R,4R)-4-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one	InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1	(-)-Deoxypodorhizone		chebi:51683	chebi:22950		kegg	C10557;	;formula	C22H24O7;	;cas	40456-50-6;	;metacyc	CPD-17595;	;reaxys	4300660;	;knapsack	C00002598;	;pmid	25420758	16540181	26091020	12956064
chebi:75532				7-O-[beta-D-arabinopyranosyl-(1->6)-beta-D-glucosyl]luteolin		C26H28O15	QOYOSTICCWYNER-IGVLBNGYSA-N	InChI=1S/C26H28O15/c27-11-2-1-9(3-12(11)28)16-6-14(30)19-13(29)4-10(5-17(19)40-16)39-26-24(36)22(34)21(33)18(41-26)8-38-25-23(35)20(32)15(31)7-37-25/h1-6,15,18,20-29,31-36H,7-8H2/t15-,18-,20-,21-,22+,23+,24-,25+,26-/m1/s1	2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 6-O-beta-D-arabinopyranosyl-beta-D-glucopyranoside	580.49150	O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	luteolin 7-O-arabinosylglucoside				formula	C26H28O15
chebi:30725				aflatoxin B1 exo-8,9-epoxide		C17H12O7	KHBXRZGALJGBPA-IRWJRLHMSA-N	328.27298	InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14-,16+,17+/m1/s1	[H][C@@]12Oc3cc(OC)c4c5CCC(=O)c5c(=O)oc4c3[C@]1([H])[C@@]1([H])O[C@@]1([H])O2	(6aS,7aS,8aR,8bR)-4-methoxy-2,3,6a,7a,8a,8b-hexahydrocyclopenta[c]oxireno[4',5']furo[3',2':4,5]furo[2,3-h]chromene-1,10-dione	Aflatoxin B1 exo-8,9-oxide	Aflatoxin B1 2,3-epoxide	Aflatoxin B1-2,3-oxide	Aflatoxin B1 8,9-epoxide	2,3-Epoxyaflatoxin B1				cas	42583-46-0;	;kegg	C19586;	;formula	C17H12O7
chebi:76235				(8Z,11Z,14Z)-heptadecatrienoic acid		Norlinolenic acid	264.40300	all-cis-8,11,14-heptadecatrienoic acid	(8Z,11Z,14Z)-8,11,14-Heptadecatrienoic acid	C17H28O2	C17:3n-3,6,9	Heptadecatrienoic acid	8Z,11Z,14Z-heptadecatrienoic acid	InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h3-4,6-7,9-10H,2,5,8,11-16H2,1H3,(H,18,19)/b4-3-,7-6-,10-9-	CC\\C=C/C\\C=C/C\\C=C/CCCCCCC(O)=O	FAFSAZIEJFMBBY-PDBXOOCHSA-N	(8Z,11Z,14Z)-heptadeca-8,11,14-trienoic acid		chebi:15904	chebi:59202	chebi:73155		kegg	C16344;	;reaxys	5002025;	;formula	C17H28O2;	;lipid_maps_instance	LMFA01030756
chebi:60690				nitrogen-containing fatty acid		nitrogen-containing fatty acids	N-containing fatty acid	N-containing fatty acids		chebi:35366		
chebi:41085				S-benzyl-L-cysteine		InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1	C10H13NO2S	GHBAYRBVXCRIHT-VIFPVBQESA-N	211.28176	[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])SC([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	BENZYLCYSTEINE	S-benzyl-L-cysteine		chebi:47913		pdbechem	BCS;	;formula	C10H13NO2S
chebi:109100				3,8-dibromo-7-hydroxy-4-methyl-1-benzopyran-2-one		C10H6Br2O3	333.960	MSOLROYRAHCJNK-UHFFFAOYSA-N	CC1=C(C(=O)OC2=C1C=CC(=C2Br)O)Br	InChI=1S/C10H6Br2O3/c1-4-5-2-3-6(13)8(12)9(5)15-10(14)7(4)11/h2-3,13H,1H3				lincs	LSM-20498;	;formula	C10H6Br2O3
chebi:96461				1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		InChI=1S/C24H36N6O5/c1-17-12-30(18(2)15-31)23(32)10-7-11-29-13-19(26-27-29)16-35-22(17)14-28(3)24(33)25-20-8-5-6-9-21(20)34-4/h5-6,8-9,13,17-18,22,31H,7,10-12,14-16H2,1-4H3,(H,25,33)/t17-,18-,22-/m1/s1	ZODITPIVHHGZAH-JBYIUTFZSA-N	488.581	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3OC)N=N2)[C@H](C)CO	C24H36N6O5		chebi:24995		lincs	LSM-7840;	;formula	C24H36N6O5
chebi:57402				13,14-dihydro-15-oxo-prostaglandin E2(1-)		InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t16-,17-,19-/m1/s1	351.45710	13,14-dihydro-15-oxo-prostaglandin E2	(5Z)-11alpha-hydroxy-9,15-dioxoprost-5-enoate	CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC([O-])=O	C20H31O5	CUJMXIQZWPZMNQ-XYYGWQPLSA-M		chebi:59326		formula	C20H31O5
chebi:115044				5-(2-furanyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid		301.222	C1C(N=C2C=C(NN2C1C(F)(F)F)C(=O)O)C3=CC=CO3	InChI=1S/C12H10F3N3O3/c13-12(14,15)9-4-6(8-2-1-3-21-8)16-10-5-7(11(19)20)17-18(9)10/h1-3,5-6,9,17H,4H2,(H,19,20)	ZFECHDUBWYDZKE-UHFFFAOYSA-N	C12H10F3N3O3				lincs	LSM-26506;	;formula	C12H10F3N3O3
chebi:117329				N-[(1R,3R,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C26H28F2N2O5	UWAUWNPQHFTMFN-SNMOHMLRSA-N	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=C(C=CC(=C5)F)F	486.509	InChI=1S/C26H28F2N2O5/c27-16-3-5-21(28)15(8-16)12-29-24(32)11-18-10-20-19-9-17(30-25(33)7-14-1-2-14)4-6-22(19)35-26(20)23(13-31)34-18/h3-6,8-9,14,18,20,23,26,31H,1-2,7,10-13H2,(H,29,32)(H,30,33)/t18-,20-,23-,26+/m1/s1				lincs	LSM-28778;	;formula	C26H28F2N2O5
chebi:72920				cardiolipin 78:9(2-)		CL 78:9	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	506.20346	C87H150O17P2		chebi:62237		pmid	18454555	18703489;	;formula	C87H150O17P2
chebi:82729				N(2)-acetyl-6-formylpterin		2-acetamido-4-hydroxy-6-formylpteridine	acetyl-6-formylpterin	2-acetylamino-6-formylpteridin-4(3H)-one	2-acetamido-6-formyl-4-hydroxypteridine	DDBCPKAHJKOGKK-UHFFFAOYSA-N	N-(6-formyl-4-oxo-3,4-dihydropteridin-2-yl)acetamide	2-acetylamino-4-hydroxy-6-formylpteridine	233.18360	2-acetamido-6-formylpteridin-4(3H)-one	InChI=1S/C9H7N5O3/c1-4(16)11-9-13-7-6(8(17)14-9)12-5(3-15)2-10-7/h2-3H,1H3,(H2,10,11,13,14,16,17)	2-acetylamino-6-formyl-4-hydroxypteridine	C9H7N5O3	CC(=O)Nc1nc2ncc(C=O)nc2c(=O)[nH]1	Ac-6-FP				pmid	25049336;	;formula	C9H7N5O3;	;reaxys	253591
chebi:94609				2-[2,3-bis[2-(triethylammonio)ethoxy]phenoxy]ethyl-triethylammonium		OZLPUNFFCJDMJD-UHFFFAOYSA-N	C30H60N3O3	510.817	CC[N+](CC)(CC)CCOC1=C(C(=CC=C1)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC	InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3		chebi:35618		lincs	LSM-5540;	;formula	C30H60N3O3
chebi:48661				4-fluorophenylboronic acid		InChI=1S/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H	OB(O)c1ccc(F)cc1	(4-fluorophenyl)boronic acid	139.92004	p-fluorobenzeneboronic acid	(4-fluorophenyl)dihydroxyborane	p-fluorophenylboronic acid	LBUNNMJLXWQQBY-UHFFFAOYSA-N	(4-fluorophenyl)boranediol	C6H6BFO2				beilstein	2829653;	;patent	EP1849762;	;formula	C6H6BFO2
chebi:79568				7-(Acetyloxy)-3-(3-pyridinyl)-2H-1-benzopyran-2-one		281.26280	InChI=1S/C16H11NO4/c1-10(18)20-13-5-4-11-7-14(12-3-2-6-17-9-12)16(19)21-15(11)8-13/h2-9H,1H3	C16H11NO4	CC(=O)Oc1ccc2cc(-c3cccnc3)c(=O)oc2c1	XUCYZNVGWPYGKD-UHFFFAOYSA-N				kegg	C15048;	;formula	C16H11NO4
chebi:91691				2-(2-methoxy-4-methylsulfinylphenyl)-3H-imidazo[4,5-c]pyridine		287.339	COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=NC=C3	JQUKCPUPFALELS-UHFFFAOYSA-N	InChI=1S/C14H13N3O2S/c1-19-13-7-9(20(2)18)3-4-10(13)14-16-11-5-6-15-8-12(11)17-14/h3-8H,1-2H3,(H,16,17)	C14H13N3O2S				lincs	LSM-1536;	;formula	C14H13N3O2S
chebi:71441				alpha-KDN-(2->3)-beta-D-Galp-(1->4)-D-Glcp		C21H36O19	[H][C@]1(O[C@@](C[C@H](O)[C@H]1O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	deamino-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-D-glucose	3-deoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonyl-(2->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	alpha-KDN-(2->3)-beta-D-Gal-(1->4)-D-Glc	592.49910	(6R)-3-deoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	KDNalpha2-3Galbeta1-4Glc	InChI=1S/C21H36O19/c22-2-6(26)10(28)16-9(27)5(25)1-21(39-16,20(34)35)40-17-11(29)7(3-23)37-19(14(17)32)38-15-8(4-24)36-18(33)13(31)12(15)30/h5-19,22-33H,1-4H2,(H,34,35)/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17-,18?,19-,21-/m0/s1	DMRPWEVBRFPALU-VOVGBJGJSA-N				pmid	19443021;	;formula	C21H36O19
chebi:120539				1-[3-[4-(2-fluorophenyl)-1-piperazinyl]propyl]-3-[4-(methylthio)phenyl]urea		CSC1=CC=C(C=C1)NC(=O)NCCCN2CCN(CC2)C3=CC=CC=C3F	C21H27FN4OS	InChI=1S/C21H27FN4OS/c1-28-18-9-7-17(8-10-18)24-21(27)23-11-4-12-25-13-15-26(16-14-25)20-6-3-2-5-19(20)22/h2-3,5-10H,4,11-16H2,1H3,(H2,23,24,27)	402.531	WOHOPYMSIBACDV-UHFFFAOYSA-N				lincs	LSM-31982;	;formula	C21H27FN4OS
chebi:98006				LSM-9385		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@H](CC4=CC=CC=C4)N(C)C)[C@H](C)CO	557.724	ZQFGNRPCSITOFH-APGDKJRLSA-N	C34H43N3O4	InChI=1S/C34H43N3O4/c1-24-20-37(25(2)22-38)33(39)30-18-12-11-17-29(30)28-16-10-9-15-27(28)23-41-32(24)21-36(5)34(40)31(35(3)4)19-26-13-7-6-8-14-26/h6-18,24-25,31-32,38H,19-23H2,1-5H3/t24-,25+,31-,32+/m0/s1				lincs	LSM-9385;	;formula	C34H43N3O4
chebi:98161				3-chloro-N-[(2S,3R)-4-[(4-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		ZQAIRSWGSLNDJM-HYFFOGBASA-N	C22H30Cl2N2O6S2	InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)20-10-8-18(23)9-11-20)22(32-4)14-25(3)33(28,29)21-7-5-6-19(24)12-21/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17+,22-/m1/s1	553.522	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@@H](CN(C)S(=O)(=O)C2=CC(=CC=C2)Cl)OC		chebi:35358		lincs	LSM-9540;	;formula	C22H30Cl2N2O6S2
chebi:59244				(S)-bendroflumethiazide		HDWIHXWEUNVBIY-AWEZNQCLSA-N	InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)/t14-/m0/s1	NS(=O)(=O)c1cc2c(N[C@H](Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F	C15H14F3N3O4S2	421.41500		chebi:3013		drugbank	DB00436;	;formula	C15H14F3N3O4S2
chebi:4566				Dihydrogriesenin		Dihydrogriesenin	InChI=1S/C15H18O4/c1-9-11-4-3-10-5-6-14(2)17-8-15(10,19-14)7-12(11)18-13(9)16/h3,11-12H,1,4-8H2,2H3/t11-,12-,14+,15+/m1/s1	C15H18O4	C[C@]12CCC3=CC[C@H]4[C@@H](C[C@@]3(CO1)O2)OC(=O)C4=C	QOWDVJAIJZLWBJ-UXOAXIEHSA-N	262.302				cas	20087-05-2;	;kegg	C09396;	;knapsack	C00003250;	;formula	C15H18O4
chebi:84605				N(6)-butyryl-cAMP		N6-Monobutyryladenosine-3',5'-cyclic monophosphate	399.29580	Monobutyryl adnosine cyclic 3',5'-monophosphate	6-MB-cAMP	N(6)-Monobutyryl adenosine-3',5'-cyclic monophosphate	N-{9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9H-purin-6-yl}butanamide	Cyclic N6-monobutyryladenosine-3',5'-monophosphate	Monobutyryl cyclic AMP	N(6)-Monobutyryl cyclic AMP	NVGDLMUKSMHEQT-FRJWGUMJSA-N	N6-Butyryl-3',5'-cyclic AMP	N(6)-butanoyl-cAMP	C14H18N5O7P	Cyclic N6-monobutyryl-AMP	N6-Butyryladenosine 3',5'-cyclic phosphate	N6-Monobutyryl-cAMP	N(6)-Butyryl cyclic AMP	N(6)-Butyryl adenosine-3',5'-cyclic monophosphate	CCCC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O	N6-Monobutyryladenosine-3',5'-cyclic monophosphoric acid	InChI=1S/C14H18N5O7P/c1-2-3-8(20)18-12-9-13(16-5-15-12)19(6-17-9)14-10(21)11-7(25-14)4-24-27(22,23)26-11/h5-7,10-11,14,21H,2-4H2,1H3,(H,22,23)(H,15,16,18,20)/t7-,10-,11-,14-/m1/s1		chebi:19834	chebi:22965		cas	13117-60-7;	;pmid	24740327	6290794	24605759	24666699	22240166;	;formula	C14H18N5O7P;	;reaxys	1054786
chebi:125938				1-cyclohexyl-3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		590.678	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	C31H41F3N4O4	NHGHJDDGJPIKGB-ISCCLHIJSA-N	InChI=1S/C31H41F3N4O4/c1-20-16-38(21(2)19-39)29(40)25-10-7-11-26(36-30(41)35-24-8-5-4-6-9-24)28(25)42-27(20)18-37(3)17-22-12-14-23(15-13-22)31(32,33)34/h7,10-15,20-21,24,27,39H,4-6,8-9,16-19H2,1-3H3,(H2,35,36,41)/t20-,21+,27-/m0/s1				lincs	LSM-37505;	;formula	C31H41F3N4O4
chebi:68784				echinuline		InChI=1S/C29H47N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,19-26,32H,1,12-16H2,2-8H3,(H,30,34)(H,31,33)/t19-,20?,21?,22?,23?,24-,25?,26?/m0/s1	469.70240	[H]C1C2C(N([H])C(C2C([H])([H])[C@]2([H])N([H])C(=O)[C@@]([H])(N([H])C2=O)C([H])([H])[H])C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])C(C([H])C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]	C29H47N3O2	DEFKFOMDCVWNOS-DKCYPIEVSA-N				chemspider	103122;	;pmid	12357398;	;formula	C29H47N3O2
chebi:110517				2-[(1R,3R,4aR,9aS)-6-[[(4-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		416.400	C21H21FN2O6	InChI=1S/C21H21FN2O6/c22-11-1-3-12(4-2-11)23-21(28)24-13-5-6-17-15(7-13)16-8-14(9-19(26)27)29-18(10-25)20(16)30-17/h1-7,14,16,18,20,25H,8-10H2,(H,26,27)(H2,23,24,28)/t14-,16-,18-,20+/m1/s1	MPRUPAINZQILBH-ODZKNYGOSA-N	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)F)CO)CC(=O)O				lincs	LSM-21964;	;formula	C21H21FN2O6
chebi:17150		chebi:11652	chebi:44849	chebi:19764	chebi:1268		2-phosphoglycolic acid		OC(=O)COP(O)(O)=O	ASCFNMCAHFUBCO-UHFFFAOYSA-N	2-Phosphoglycolate	Phosphoglycolic acid	InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)	C2H5O6P	2-phosphoglycolic acid	156.03130	(phosphonooxy)acetic acid		chebi:36952		drugbank	DB02726;	;kegg	C00988;	;knapsack	C00007561;	;formula	C2H5O6P
chebi:79511				2,3-Dihydroxycyclopentaneundecanoic acid		NHWAOBNJSBDJAL-UHFFFAOYSA-N	InChI=1S/C16H30O4/c17-14-12-11-13(16(14)20)9-7-5-3-1-2-4-6-8-10-15(18)19/h13-14,16-17,20H,1-12H2,(H,18,19)	C16H30O4	286.40700	OC1CCC(CCCCCCCCCCC(O)=O)C1O		chebi:15904		kegg	C14987;	;formula	C16H30O4
chebi:39105				(-)-cis-chrysanthemic acid		(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid	168.23284	InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8-/m1/s1	CC(C)=C[C@@H]1[C@H](C(O)=O)C1(C)C	(1S,3R)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid	(-)-cis-Chrysanthemumsaeure	(1S-cis)-2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid	(-)-cis-chrysanthemic acid	(1S-cis)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid	C10H16O2	XLOPRKKSAJMMEW-HTQZYQBOSA-N		chebi:39103		beilstein	2326292;	;cas	26771-06-2;	;formula	C10H16O2
chebi:61850				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		VI3NeuAc-nLc6Cer	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]6O)[C@@H]5O)[C@H](NC(C)=O)[C@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	Hex-LM1	C70H119N4O41R	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	(Gal)3 (Glc)1 (GlcNAc)2 (Neu5Ac)1 (Cer)1	Neu5Ac(alpha2-3)Gal(beta1-4)GlcNAc(beta1-3)Gal(beta1-4)GlcNAc(beta1-3)Gal(beta1-4)Glc(beta1-1)Cer	1687.73060	sialosylneolactohexaosylceramide	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer		chebi:36545		kegg	G00088;	;pmid	6204642	25748038	3133978	2960671;	;formula	C70H119N4O41R
chebi:78915				triacontatetraenoic acid		triacontatetraenoic acids		chebi:26208	chebi:59202	chebi:27283		formula	
chebi:3431				Carotol		222.367	C15H26O	Carotol	XZYQCFABZDVOPN-ILXRZTDVSA-N	InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m1/s1	CC(C)[C@H]1CC[C@]2(C)CC=C(C)CC[C@]12O				cas	465-28-1;	;kegg	C09628;	;knapsack	C00003109;	;formula	C15H26O
chebi:16457		chebi:12752	chebi:8926	chebi:22008		S,S-dimethyl-beta-propiothetin		S,S-dimethyl-beta-propiothetin	beta-dimethylsulfoniopropionate	InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3	Dimethylsulfoniopropionate	dimethyl-beta-propiothetin	Dimethylpropiothetin	S,S-Dimethyl-beta-propiothetin	DMSP	S-Dimethylsulfonium propionic acid	DFPOZTRSOAQFIK-UHFFFAOYSA-N	C5H10O2S	3-(dimethylsulfonio)propanoate	3-dimethylsulfoniopropionate	134.19770	DMPT	C[S+](C)CCC([O-])=O				pmid	2090842	16349544	8990271	13901535	7659747	5961650	1919809	9576797	9449841	10889264	8029347	12223879	18914096	14004329	1295491;	;beilstein	3934014;	;kegg	C04022;	;cba	374871;	;formula	C5H10O2S;	;cas	7314-30-9;	;metacyc	SS-DIMETHYL-BETA-PROPIOTHETIN;	;knapsack	C00001355;	;reaxys	3934014
chebi:36467				ciguatoxin CTX1B		[H][C@]12C\\C=C/C[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])O[C@]([H])(C=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C=C[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(C[C@H](O)CO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2)\\C=C\\[C@H](O)CO	InChI=1S/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13+/t28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/m1/s1	1111.31344	VYVRIXWNTVOIRD-LRHBOZQDSA-N	C60H86O19	Pacific ciguatoxin 1	CTX 1	Ciguatoxin CTX 1	Ciguatoxin 1	(2R,2'R,3a'S,4S,4a'R,5'S,6'S,6a'S,9'S,10'S,10a'R,11a'S,12a'R,13a'S,14a'R,15a'S,17'Z,19a'R,20a'S,22a'R,23a'S,24'R,24a'R,26'R,29a'S,30a'R,31a'S,32a'R,34a'S,35a'R,37'R,37a'S,38a'R)-26'-[(1E,3S)-3,4-dihydroxybut-1-en-1-yl]-2',5',9',10',37a'-pentamethyl-1',3',3a',4,4a',5,5',6',6a',9',10',10a',11a',12',12a',13a',14',14a',15a',16',19',19a',20a',22a',23a',24',24a',26',29',29a',30a',31',31a',32a',34a',35a',36',37',37a',38a'-tetracontahydro-2'H,3H-spiro[furan-2,8'-oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':6',7']oxepino[2',3':6,7]oxepino[3,2-b]pyrano[2''''',3''''':6'''',7'''']oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[2,3-h]oxonine]-4,6',24',37'-tetrol	CTX		chebi:61275		cas	11050-21-8;	;kegg	C16762;	;formula	C60H86O19;	;beilstein	3646734	5374716;	;pmid	19294712	12429578	22575284	9113373	18280027	18348309;	;reaxys	19671490	8471628
chebi:125776				LSM-37345		InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-20-19(28-4)8-6-16(30-20)9-10-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16-,19+,20+/m0/s1	OISGRMDYSXSLAB-QTLCSOKXSA-N	415.484	C[C@H]1C(=O)N(C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	C22H29N3O5		chebi:24995		lincs	LSM-37345;	;formula	C22H29N3O5
chebi:126447				N-[(2R,3S)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C30H37N5O6	InChI=1S/C30H37N5O6/c1-18-15-35(19(2)17-36)29(38)24-14-23(31-27(37)13-22-9-7-6-8-10-22)11-12-25(24)40-26(18)16-34(5)30(39)32-28-20(3)33-41-21(28)4/h6-12,14,18-19,26,36H,13,15-17H2,1-5H3,(H,31,37)(H,32,39)/t18-,19+,26-/m0/s1	KBNILDCQMNAARZ-ANSQWYIGSA-N	563.646	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@H](C)CO		chebi:22160		lincs	LSM-38011;	;formula	C30H37N5O6
chebi:78202				1-alkylglycero-3-phosphoethanolamine zwitterion		1-alkylglycero-3-phosphoethanolamine	[NH3+]CCOP([O-])(=O)OCC(O)CO[*]	C5H13NO6PR		chebi:78204		formula	C5H13NO6PR
chebi:107116				1-[[1-oxo-3-(4-propan-2-yloxyphenyl)propyl]amino]-3-(phenylmethyl)thiourea		BPERMVGYJFBUPW-UHFFFAOYSA-N	CC(C)OC1=CC=C(C=C1)CCC(=O)NNC(=S)NCC2=CC=CC=C2	C20H25N3O2S	371.498	InChI=1S/C20H25N3O2S/c1-15(2)25-18-11-8-16(9-12-18)10-13-19(24)22-23-20(26)21-14-17-6-4-3-5-7-17/h3-9,11-12,15H,10,13-14H2,1-2H3,(H,22,24)(H2,21,23,26)		chebi:35618		lincs	LSM-18470;	;formula	C20H25N3O2S
chebi:32947				(R)-nonacosan-10-ol		InChI=1S/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m1/s1	(10R)-nonacosan-10-ol	C29H60O	424.78610	CCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCCCCC	CPGCVOVWHCWVTP-GDLZYMKVSA-N		chebi:7611		beilstein	6684819;	;reaxys	6684819;	;formula	C29H60O;	;lipid_maps_instance	LMFA05000087
chebi:37322				penta-2,4-dienoate		[H]C(C=C)=CC([O-])=O	InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/p-1	2,4-pentadienoate	97.09200	C5H5O2	SDVVLIIVFBKBMG-UHFFFAOYSA-M	penta-2,4-dienoate		chebi:35757		formula	C5H5O2
chebi:26393				purine nucleoside triphosphate		purine nucleoside triphosphates		chebi:17326		
chebi:52672		chebi:8829	chebi:49841		rhodamine 6G		R6G	2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)benzoic acid, ethyl ester, monohydrochloride	[Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C	479.01000	Rhodamine 6G	XFKVYXCRNATCOO-UHFFFAOYSA-M	InChI=1S/C28H31N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29-30H,6-8H2,1-5H3;1H/q+1;/p-1	9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethylxanthylium chloride	C28H31N2O3.Cl	9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthenium chloride	C28H31ClN2O3	Basic Red 1		chebi:52895		cas	989-38-8;	;drugbank	DB03825;	;kegg	C11177;	;beilstein	3900071;	;formula	479.01000	C28H31ClN2O3	C28H31N2O3.Cl
chebi:4377				Delavaine A		CCN1C[C@]2(COC(=O)c3ccccc3NC(=O)C(C)CC(=O)OC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14	Delavaine A	InChI=1S/C38H54N2O11/c1-8-40-18-35(19-51-33(43)21-11-9-10-12-24(21)39-32(42)20(2)15-27(41)48-5)14-13-26(47-4)37-23-16-22-25(46-3)17-36(44,28(23)29(22)49-6)38(45,34(37)40)31(50-7)30(35)37/h9-12,20,22-23,25-26,28-31,34,44-45H,8,13-19H2,1-7H3,(H,39,42)/t20?,22-,23-,25+,26+,28-,29+,30-,31+,34?,35+,36-,37+,38-/m1/s1	714.844	C38H54N2O11	JCUPDVBWNHFOAD-LVBPXUMQSA-N				cas	109291-57-8;	;kegg	C08674;	;knapsack	C00001630;	;formula	C38H54N2O11
chebi:127145				1-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		InChI=1S/C25H39N3O5S/c1-5-13-26-25(30)27(4)16-23-18(2)15-28(19(3)17-29)34(31,32)24-12-11-21(14-22(24)33-23)20-9-7-6-8-10-20/h9,11-12,14,18-19,23,29H,5-8,10,13,15-17H2,1-4H3,(H,26,30)/t18-,19-,23+/m1/s1	KOEXOIIEHYSPGP-PWHSHALESA-N	CCCNC(=O)N(C)C[C@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CCCCC3)[C@H](C)CO)C	C25H39N3O5S	493.661		chebi:35618		lincs	LSM-38707;	;formula	C25H39N3O5S
chebi:112208				4-hydroxybenzoic acid (2-phenyl-4-thiazolyl)methyl ester		C1=CC=C(C=C1)C2=NC(=CS2)COC(=O)C3=CC=C(C=C3)O	InChI=1S/C17H13NO3S/c19-15-8-6-13(7-9-15)17(20)21-10-14-11-22-16(18-14)12-4-2-1-3-5-12/h1-9,11,19H,10H2	FIPLQUYFEHPFMF-UHFFFAOYSA-N	311.357	C17H13NO3S		chebi:79323		lincs	LSM-23620;	;formula	C17H13NO3S
chebi:19643		chebi:34290		2-hydroxyisophthalic acid		InChI=1S/C8H6O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)	C8H6O5	WVDGHGISNBRCAO-UHFFFAOYSA-N	2-Hydroxy-1,3-benzenedicarboxylic acid	182.13020	2-hydroxybenzene-1,3-dicarboxylic acid	OC(=O)c1cccc(C(O)=O)c1O		chebi:24676	chebi:26094		cas	606-19-9;	;um-bbd_compid	c0729;	;kegg	C14097;	;reaxys	2102863;	;formula	C8H6O5
chebi:80570				Bis(glutathionyl)spermine disulfide		778.94100	N[C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCNCCCNC(=O)CNC1=O)C(O)=O	DPWWQTWIXQZMCE-CMOCDZPBSA-N	C30H54N10O10S2	InChI=1S/C30H54N10O10S2/c31-19(29(47)48)5-7-23(41)39-21-17-51-52-18-22(40-24(42)8-6-20(32)30(49)50)28(46)38-16-26(44)36-14-4-12-34-10-2-1-9-33-11-3-13-35-25(43)15-37-27(21)45/h19-22,33-34H,1-18,31-32H2,(H,35,43)(H,36,44)(H,37,45)(H,38,46)(H,39,41)(H,40,42)(H,47,48)(H,49,50)/t19-,20-,21-,22-/m0/s1		chebi:16670		kegg	C16564;	;formula	C30H54N10O10S2
chebi:90886				2-hydroxy-6-oxo-2,4-heptadienoic acid		2-hydroxy-6-oxohepta-2,4-dienoic acid	InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)	OC(=CC=CC(=O)C)C(O)=O	HVZGWILTESYJSP-UHFFFAOYSA-N	156.136	C7H8O4		chebi:35868	chebi:79020	chebi:51689	chebi:35871		cas	7244-95-3;	;reaxys	9386549;	;metacyc	CPD-8782;	;formula	C7H8O4;	;pmid	16347440	238971
chebi:115095				N-(phenylmethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]thio]acetamide		C22H18F3N3OS	InChI=1S/C22H18F3N3OS/c23-22(24,25)20-17-11-10-15-8-4-5-9-16(15)19(17)27-21(28-20)30-13-18(29)26-12-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,26,29)	429.460	C1CC2=C(C3=CC=CC=C31)N=C(N=C2C(F)(F)F)SCC(=O)NCC4=CC=CC=C4	OMIFDDSDBIAWPJ-UHFFFAOYSA-N				lincs	LSM-26556;	;formula	C22H18F3N3OS
chebi:80934				Plocamene E		C10H13Cl3	C[C@@]1(Cl)CC(=C)[C@@H](C[C@@H]1Cl)\\C=C\\Cl	InChI=1S/C10H13Cl3/c1-7-6-10(2,13)9(12)5-8(7)3-4-11/h3-4,8-9H,1,5-6H2,2H3/b4-3+/t8-,9+,10-/m1/s1	VBPRIDXMLSACHK-DXQGWMINSA-N	239.56900				cas	63866-51-3;	;kegg	C17108;	;knapsack	C00010464;	;formula	C10H13Cl3
chebi:131727				hydroxylipid		a hydroxy-fatty acid	O*	hydroxylipids	hydroxy lipid	hydroxy lipids	HOR	17.007				formula	HOR
chebi:27139				triphenyltin(1+)		Triphenyltin	InChI=1S/3C6H5.Sn/c3*1-2-4-6-5-3-1;/h3*1-5H;/q;;;+1	triphenyltin(1+)	SnPh3(+)	c1ccc(cc1)[Sn+](c1ccccc1)c1ccccc1	triphenylstannylium	Fentin	[SnPh3](+)	XBRCDWHXULVEFB-UHFFFAOYSA-N	C18H15Sn	350.02170				beilstein	3907538;	;um-bbd_compid	c0696;	;gmelin	336769;	;formula	C18H15Sn;	;cas	668-34-8
chebi:30600				ditellanide		HTeTe(-)	[HTe2](-)	InChI=1S/H2Te2/c1-2/h1-2H/p-1	JVCDLODDVKFSTM-UHFFFAOYSA-M	[TeH][Te-]	HTe2	ditellanide	256.20794				formula	HTe2
chebi:107453				3-(4-acetylanilino)-1-(4-methylphenyl)-2-propen-1-one		InChI=1S/C18H17NO2/c1-13-3-5-16(6-4-13)18(21)11-12-19-17-9-7-15(8-10-17)14(2)20/h3-12,19H,1-2H3	RKUWYNVXLRPAMO-UHFFFAOYSA-N	C18H17NO2	279.334	CC1=CC=C(C=C1)C(=O)C=CNC2=CC=C(C=C2)C(=O)C		chebi:76224		lincs	LSM-18808;	;formula	C18H17NO2
chebi:107552				4-[[2-[2-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-1,2-dioxoethyl]amino]benzoic acid		416.773	C18H13ClN4O6	C1=CC(=CC=C1C=C(C=NNC(=O)C(=O)NC2=CC=C(C=C2)C(=O)O)Cl)[N+](=O)[O-]	InChI=1S/C18H13ClN4O6/c19-13(9-11-1-7-15(8-2-11)23(28)29)10-20-22-17(25)16(24)21-14-5-3-12(4-6-14)18(26)27/h1-10H,(H,21,24)(H,22,25)(H,26,27)	VAZSWYMUYICMRR-UHFFFAOYSA-N		chebi:48470		lincs	LSM-18908;	;formula	C18H13ClN4O6
chebi:83745				validamycins				chebi:22798		pmid	5549382	5010646;	;formula	
chebi:73889				sphinga-4E,14Z-dienine		4E,14Z-Sphingadiene	C18H35NO2	297.47600	KWDXKYNWAKMLKK-YQDZIVAPSA-N	InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h4-5,14-15,17-18,20-21H,2-3,6-13,16,19H2,1H3/b5-4-,15-14+/t17-,18+/m0/s1	(2S,3R,4E,14Z)-2-aminooctadeca-4,14-diene-1,3-diol	(4E,14Z)-sphingadienine	CCC\\C=C/CCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO		chebi:22501		cas	25696-03-1;	;formula	C18H35NO2;	;lipid_maps_instance	LMSP01080002
chebi:115				(-)-sativan		286.32240	2-hydroxy-2',4'-dimethoxyisoflavan	TUXCLJQCYVCGDW-LBPRGKRZSA-N	COc1ccc([C@@H]2COc3cc(O)ccc3C2)c(OC)c1	(3R)-3-(2,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol	(3R)-3-(2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol	InChI=1S/C17H18O4/c1-19-14-5-6-15(17(9-14)20-2)12-7-11-3-4-13(18)8-16(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3/t12-/m0/s1	sativin	C17H18O4		chebi:77002		cas	41743-86-6;	;kegg	C10526;	;knapsack	C00002570;	;reaxys	1397593;	;formula	C17H18O4
chebi:103655				3-cyclohexyl-1-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	InChI=1S/C33H55N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24-,25+,30-/m0/s1	C33H55N5O6	STZYNHZFNFWBAK-INVAMZEASA-N	617.821		chebi:24995		lincs	LSM-14999;	;formula	C33H55N5O6
chebi:16854		chebi:11796	chebi:20024		3-fumarylpyruvate(2-)		(2E)-4,6-dioxohept-2-enedioate	184.10306	C7H4O6	AZCFLHZUFANAOR-OWOJBTEDSA-L	[O-]C(=O)\\C=C\\C(=O)CC(=O)C([O-])=O	3-fumarylpyruvate	InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/p-2/b2-1+		chebi:47941		um-bbd_compid	c0751;	;kegg	C02514;	;formula	C7H4O6
chebi:39258				diphenyl ether		O(c1ccccc1)c1ccccc1	phenoxybenzene	1,1'-oxydibenzene	diphenyl ether	Diphenylether	1,1'-oxybis(benzene)	170.20720	Diphenylaether	C12H10O	diphenyl oxide	1,1'-oxybisbenzene	InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H	phenyl ether	USIUVYZYUHIAEV-UHFFFAOYSA-N	oxybisbenzene	Diphenyloxid		chebi:35618		wikipedia	Diphenyl_ether;	;beilstein	1364620;	;hmdb	HMDB34446;	;formula	C12H10O;	;gmelin	165477;	;cas	101-84-8;	;reaxys	1364620
chebi:16638		chebi:20124	chebi:1595	chebi:11854		3-methylbutanal		C5H10O	Isoamyl aldehyde	iso-C4H9CHO	Isovalerylaldehyde	3-Methylbutanal	CC(C)CC=O	Isovaleraldehyde	Isovaleral	InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3	3-methylbutyraldehyde	beta-Methylbutanal	3-methylbutanal	Isopentaldehyde	86.13230	YGHRJJRRZDOVPD-UHFFFAOYSA-N		chebi:25282		wikipedia	Isovaleraldehyde;	;beilstein	773692;	;kegg	C07329;	;hmdb	HMDB06478;	;formula	C5H10O;	;cas	590-86-3;	;pmid	23182362	24295708;	;metacyc	CPD-7031;	;reaxys	773692
chebi:61945				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-)		alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol	D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol	C84H142N2O57P2(C5H8)n		chebi:57570		pmid	19451548	15987956	19929855	15044395;	;formula	C84H142N2O57P2(C5H8)n
chebi:15500		chebi:40998	chebi:1859	chebi:20399	chebi:12005	chebi:12004		4-hydroxybenzoyl-CoA		887.64086	4-Hydroxybenzoyl-coa	LTVXPVBFJBTNIJ-TYHXJLICSA-N	InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1	C28H40N7O18P3S	S-(4-hydroxybenzoyl)-CoA	4-Hydroxybenzoyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	p-hydroxybenzoyl-coenzyme A	4-Hydroxybenzoyl-coenzyme A	Coenzyme A, S-(4-hydroxybenzoate)	p-hydroxybenzoyl-CoA		chebi:24678		um-bbd_compid	c0124;	;kegg	C02949;	;formula	C28H40N7O18P3S;	;cas	27718-41-8;	;drugbank	DB01652;	;pmid	18539747	12232327	9047322	17449613;	;reaxys	8399070
chebi:129239				1,3-benzodioxol-5-yl-[(1S)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		C30H35N3O5	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)C(=O)C5=CC6=C(C=C5)OCO6)CC7CC7)CO	JMQKFCXXDQUQRA-XMMPIXPASA-N	InChI=1S/C30H35N3O5/c1-31-23-14-21(36-2)6-7-22(23)27-28(31)24(16-34)33(15-19-3-4-19)17-30(27)9-11-32(12-10-30)29(35)20-5-8-25-26(13-20)38-18-37-25/h5-8,13-14,19,24,34H,3-4,9-12,15-18H2,1-2H3/t24-/m1/s1	517.617				lincs	LSM-40790;	;formula	C30H35N3O5
chebi:46480				1-(2,3-dideoxy-6-O-phosphono-beta-D-erythro-hexopyranosyl)cytosine		InChI=1S/C10H16N3O7P/c11-8-3-4-13(10(15)12-8)9-2-1-6(14)7(20-9)5-19-21(16,17)18/h3-4,6-7,9,14H,1-2,5H2,(H2,11,12,15)(H2,16,17,18)/t6-,7+,9+/m0/s1	ZOFWVGAMLXMFAU-LKEWCRSYSA-N	C10H16N3O7P	4-AMINO-1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)PYRIMIDIN-2(1H)-ONE	4-amino-1-(2,3-dideoxy-6-O-phosphono-beta-D-erythro-hexopyranosyl)pyrimidin-2(1H)-one	321.22382	[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])c([H])c(nc1=O)N([H])[H]		chebi:29075		pdbechem	XCT;	;formula	C10H16N3O7P
chebi:116751				1,1-dimethyl-3-[3-(4-morpholinyl)propyl]-3-(1-naphthalenylmethyl)urea		C21H29N3O2	CN(C)C(=O)N(CCCN1CCOCC1)CC2=CC=CC3=CC=CC=C32	InChI=1S/C21H29N3O2/c1-22(2)21(25)24(12-6-11-23-13-15-26-16-14-23)17-19-9-5-8-18-7-3-4-10-20(18)19/h3-5,7-10H,6,11-17H2,1-2H3	355.475	VEMRWNJNCOGHAG-UHFFFAOYSA-N				lincs	LSM-28203;	;formula	C21H29N3O2
chebi:130213				[(1R)-7-methoxy-2-[(3-methoxyphenyl)methyl]-1'-methyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		407.506	CN1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC(=CC=C5)OC	InChI=1S/C24H29N3O3/c1-26-13-24(14-26)15-27(11-16-5-4-6-17(9-16)29-2)21(12-28)23-22(24)19-8-7-18(30-3)10-20(19)25-23/h4-10,21,25,28H,11-15H2,1-3H3/t21-/m0/s1	C24H29N3O3	GNIDWYRZNCPJRK-NRFANRHFSA-N				lincs	LSM-41762;	;formula	C24H29N3O3
chebi:63629		chebi:9608		tizanidine		tizanidinum	Clc1ccc2nsnc2c1NC1=NCCN1	XFYDIVBRZNQMJC-UHFFFAOYSA-N	InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)	5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine	tizanidine	tizanidina	253.71100	C9H8ClN5S	5-Chloro-4-(2-imidazolin-2-ylamino)-2,1,3-benzothiadiazole	Tizanidine				wikipedia	Tizanidine;	;beilstein	618691;	;lincs	LSM-5242;	;kegg	C07452	D08611;	;formula	C9H8ClN5S;	;drugbank	DB00697;	;cas	51322-75-9;	;patent	US3843668;	;reaxys	618691;	;pmid	22223284	22196407	21317414	21733633	21982341
chebi:71713				phosphatidylethanolamine 32:2		phosphatidylethanolamine(32:2)	PE(32:2)	C37H70NO8P	PE 32:2	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O		chebi:64612		formula	C37H70NO8P
chebi:90036				PS(18:0/16:1(9Z))		PS(18:0/16:1w7)	762.007	PS(18:0/16:1n7)	Phosphatidylserine(34:1)	PSer(34:1)	PS(34:1)	C40H76NO10P	BWQAJZLCZFRDSD-FQGNUJBYSA-N	InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16,36-37H,3-13,15,17-35,41H2,1-2H3,(H,44,45)(H,46,47)/b16-14-/t36-,37+/m1/s1	PS(18:0/16:1)	(2S)-2-amino-3-({[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid	1-Stearoyl-2-palmitoleoyl-sn-glycero-3-phosphoserine	PSer(18:0/16:1n7)	Phosphatidylserine(18:0/16:1w7)	[H][C@](COP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])(=O)O)(C(O)=O)N	Phosphatidylserine(18:0/16:1n7)	PSer(18:0/16:1w7)	PSer(18:0/16:1)	Phosphatidylserine(18:0/16:1)		chebi:18303		hmdb	HMDB12377;	;pmid	20671299;	;formula	C40H76NO10P
chebi:124664				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		C28H43N5O5S	InChI=1S/C28H43N5O5S/c1-20-14-33(21(2)18-34)28(35)13-23-12-24(30-39(36,37)27-17-32(4)19-29-27)10-11-25(23)38-26(20)16-31(3)15-22-8-6-5-7-9-22/h10-12,17,19-22,26,30,34H,5-9,13-16,18H2,1-4H3/t20-,21+,26+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	ADGXMFNBEDKQBJ-LZCXECNNSA-N	561.739		chebi:35358		lincs	LSM-36106;	;formula	C28H43N5O5S
chebi:106107				LSM-17468		502.625	HCERARMSZYIAOP-XLNZFTOWSA-N	C26H34N2O6S	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)CC3=CC=C(C=C3)C(=O)O)C)[C@H](C)CO	InChI=1S/C26H34N2O6S/c1-5-6-20-9-12-25-23(13-20)34-24(18(2)14-28(19(3)17-29)35(25,32)33)16-27(4)15-21-7-10-22(11-8-21)26(30)31/h5-13,18-19,24,29H,14-17H2,1-4H3,(H,30,31)/t18-,19+,24+/m0/s1		chebi:22723		lincs	LSM-17468;	;formula	C26H34N2O6S
chebi:81330				Gambiriin B3		C30H26O11	O[C@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc1O[C@H](Cc3c(O)cc(O)cc3O)[C@@H](c1c2O)c1ccc(O)c(O)c1	FFCVTFZKQFEUKL-YJRUHBOJSA-N	InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)21(36)5-12)28-26(40-25)11-24-16(29(28)39)9-23(38)30(41-24)13-2-4-18(33)22(37)6-13/h1-8,11,23,25,27,30-39H,9-10H2/t23-,25+,27-,30+/m0/s1	562.52080				kegg	C17777;	;formula	C30H26O11
chebi:74872				Trp-Lys		Tryptophyl-Lysine	L-Trp-L-Lys	DZHDVYLBNKMLMB-ZFWWWQNUSA-N	tryptophyllysine	332.39750	WK	InChI=1S/C17H24N4O3/c18-8-4-3-7-15(17(23)24)21-16(22)13(19)9-11-10-20-14-6-2-1-5-12(11)14/h1-2,5-6,10,13,15,20H,3-4,7-9,18-19H2,(H,21,22)(H,23,24)/t13-,15-/m0/s1	C17H24N4O3	NCCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O	L-tryptophyl-L-lysine	N2-Tryptophyllysine		chebi:46761		cas	51790-14-8;	;hmdb	HMDB29088;	;reaxys	4764128;	;formula	C17H24N4O3
chebi:85098				ethyl isothiocyanate		CCN=C=S	InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3	C3H5NS	EITC	Isothiocyanic acid, ethyl ester	87.14400	isothiocyanatoethane	HBNYJWAFDZLWRS-UHFFFAOYSA-N				agr	IND44569343;	;cas	542-85-8;	;pmid	24039128	25532938;	;formula	C3H5NS;	;reaxys	1737705
chebi:101513				1-[(5R,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		InChI=1S/C27H39N5O5/c1-16-12-32(13-20-7-8-20)17(2)15-36-23-11-21(28-27(34)29-25-18(3)30-37-19(25)4)9-10-22(23)26(33)31(5)14-24(16)35-6/h9-11,16-17,20,24H,7-8,12-15H2,1-6H3,(H2,28,29,34)/t16-,17-,24+/m1/s1	C27H39N5O5	BVCIWUWSCCLIPT-OJLQRUNKSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	513.630		chebi:24995		lincs	LSM-12876;	;formula	C27H39N5O5
chebi:124200				1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		HJQIIGSKSQOFKI-UMEGOILYSA-N	InChI=1S/C27H38N4O6S/c1-17(2)28-27(34)30(6)15-25-19(4)14-31(20(5)16-32)26(33)23-13-21(9-12-24(23)37-25)29-38(35,36)22-10-7-18(3)8-11-22/h7-13,17,19-20,25,29,32H,14-16H2,1-6H3,(H,28,34)/t19-,20-,25-/m1/s1	546.681	C27H38N4O6S	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO		chebi:35358		lincs	LSM-35642;	;formula	C27H38N4O6S
chebi:72889				cardiolipin 70:3(2-)		C79H146O17P2	CL 70:3		chebi:62237		pmid	19656950	18373617	18454555	16449763	18703489;	;formula	C79H146O17P2
chebi:124735				1-[[(2R,3S)-8-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		601.116	C29H33ClN4O6S	InChI=1S/C29H33ClN4O6S/c1-19-16-34(20(2)18-35)28(36)25-15-23(32-41(38,39)24-12-9-21(30)10-13-24)11-14-26(25)40-27(19)17-33(3)29(37)31-22-7-5-4-6-8-22/h4-15,19-20,27,32,35H,16-18H2,1-3H3,(H,31,37)/t19-,20+,27-/m0/s1	JEFIXRBRGXHONI-VKIDHGPPSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO		chebi:35358		lincs	LSM-36177;	;formula	C29H33ClN4O6S
chebi:86808				lignin cw compound-286		344.198759376	DLYMXJXGKUTWGO-UHFFFAOYSA-N	C21H28O4	CCCC=1C=CC(=C(C1)OC)OC2=CC(CCC)=CC(=C2OC)OC	InChI=1S/C21H28O4/c1-6-8-15-10-11-17(18(12-15)22-3)25-20-14-16(9-7-2)13-19(23-4)21(20)24-5/h10-14H,6-9H2,1-5H3				formula	C21H28O4
chebi:40822		chebi:37689	chebi:40819		aldehydo-D-allose		InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1	aldehydo-D-allo-hexose	aldehydo-D-allose	D-allose	180.15588	D-ALLOSE	[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	C6H12O6	GZCGUPFRVQAUEE-BGPJRJDNSA-N	(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal		chebi:17393	chebi:37748		cas	2595-97-3;	;beilstein	1724623	6054455;	;pdbechem	AOS;	;formula	180.15588	C6H12O6
chebi:26276				prometryn		6-(methylsulfanyl)-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine	Prometryn	C10H19N5S	N,N'-bis(1-methylethyl)-6-methylthio-1,3,5-triazine-2,4-diamine	AAEVYOVXGOFMJO-UHFFFAOYSA-N	InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)	241.35756	N,N'-diisopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine	CSc1nc(NC(C)C)nc(NC(C)C)n1	2-(methylthio)-4,6-bis(isopropylamino)-s-triazine	Prometryne				um-bbd_compid	c0255;	;lincs	LSM-20941;	;kegg	C18542;	;formula	C10H19N5S;	;cas	7287-19-6;	;patent	CN101971818	CN101971820;	;metacyc	CPD-9344;	;reaxys	613575;	;pesticides	prometryn;	;gmelin	1044597;	;beilstein	613575;	;pmid	24138459	24485317
chebi:80567				3-Hydroxylidocaine		CCN(CC)CC(=O)Nc1c(C)ccc(O)c1C	250.33670	PMGUCIDDSCRAMY-UHFFFAOYSA-N	InChI=1S/C14H22N2O2/c1-5-16(6-2)9-13(18)15-14-10(3)7-8-12(17)11(14)4/h7-8,17H,5-6,9H2,1-4H3,(H,15,18)	C14H22N2O2		chebi:22475		cas	34604-55-2;	;kegg	C16560;	;formula	C14H22N2O2
chebi:28096		chebi:44141	chebi:2100	chebi:12768	chebi:20615		S-methyl-5-thio-D-ribulose 1-phosphate		CSC[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O	C6H13O7PS	260.20298	5-S-METHYL-1-O-PHOSPHONO-5-THIO-D-RIBULOSE	5-S-methyl-5-thio-D-erythro-pent-2-ulose 1-(dihydrogen phosphate)	CNSJRYUMVMWNMC-RITPCOANSA-N	5-S-methyl-5-thio-D-ribulose 1-(dihydrogen phosphate)	5-S-methyl-1-O-phosphono-5-thio-D-ribulose	InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/t5-,6+/m1/s1				pdbechem	MRU;	;kegg	C04582;	;formula	C6H13O7PS	260.20298
chebi:113966				3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		451.514	InChI=1S/C21H26FN3O5S/c1-14-11-25(15(2)13-26)21(27)18-8-5-9-23-20(18)30-19(14)12-24(3)31(28,29)17-7-4-6-16(22)10-17/h4-10,14-15,19,26H,11-13H2,1-3H3/t14-,15+,19-/m0/s1	C21H26FN3O5S	SJAFAYVALLBCEI-KHYOSLBOSA-N	C[C@H]1CN(C(=O)C2=C(N=CC=C2)O[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)[C@H](C)CO		chebi:35358		lincs	LSM-25398;	;formula	C21H26FN3O5S
chebi:86928				S b G		364.152203108	CC=1C=CC(=C(C1)OC)OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O	C19H24O7	HJAGONKQFYNODV-UHFFFAOYSA-N	InChI=1S/C19H24O7/c1-11-5-6-13(14(7-11)23-2)26-17(10-20)18(21)12-8-15(24-3)19(22)16(9-12)25-4/h5-9,17-18,20-22H,10H2,1-4H3				formula	C19H24O7
chebi:103895				2-tert-butyl-9-methyl-1,2,3,4-tetrahydroacridine		253.383	C18H23N	CC1=C2CC(CCC2=NC3=CC=CC=C13)C(C)(C)C	UJQXZVLPQFZFJK-UHFFFAOYSA-N	InChI=1S/C18H23N/c1-12-14-7-5-6-8-16(14)19-17-10-9-13(11-15(12)17)18(2,3)4/h5-8,13H,9-11H2,1-4H3				lincs	LSM-15248;	;formula	C18H23N
chebi:5139				Fluvoxamine maleate		C15H21F3N2O2.C4H4O4	Fluvoxamine maleate	Luvox				cas	61718-82-9;	;kegg	D00824;	;formula	C15H21F3N2O2.C4H4O4
chebi:73004				1-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion		2-azaniumylethyl (2R)-3-(hexadecanoyloxy)-2-hydroxypropyl phosphate	GPE(16:0)	YVYMBNSKXOXSKW-HXUWFJFHSA-N	1-palmitoyl-GPE	453.551	[C@@H](COC(=O)CCCCCCCCCCCCCCC)(COP(OCC[NH3+])(=O)[O-])O	2-ammonioethyl (2R)-2-hydroxy-3-(palmitoyloxy)propyl phosphate	C21H44NO7P	1-hexadecanoyl-sn-glycero-3-phosphoethanolamine	InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1	1-palmitoyl-sn-glycero-3-phosphoethanolamine zwitterion	GPE(16:0/0:0)	1-palmitoyl-GPE (16:0)	PE(16:0/0:0)		chebi:72384		formula	C21H44NO7P
chebi:15732		chebi:8156	chebi:14824	chebi:26071	chebi:44900		phosphonoacetic acid		OC(=O)CP(O)(O)=O	C2H5O5P	XUYJLQHKOGNDPB-UHFFFAOYSA-N	InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)	140.03186	phosphonoacetic acid	Fosfonet	Phosphonoacetic acid	Phosphonoacetate		chebi:25384		pdbechem	PAE;	;kegg	C05682;	;hmdb	HMDB04110;	;formula	C2H5O5P;	;cas	4408-78-0;	;drugbank	DB02823;	;pmid	16282466	24335308	24570323;	;reaxys	1764355
chebi:96864				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid (phenylmethyl) ester		473.566	C24H35N5O5	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OCC3=CC=CC=C3)N=N2)[C@@H](C)CO	InChI=1S/C24H35N5O5/c1-18-12-29(19(2)15-30)23(31)10-7-11-28-13-21(25-26-28)17-33-22(18)14-27(3)24(32)34-16-20-8-5-4-6-9-20/h4-6,8-9,13,18-19,22,30H,7,10-12,14-17H2,1-3H3/t18-,19-,22-/m0/s1	STPKXVJXGDPGFM-IPJJNNNSSA-N		chebi:24995		lincs	LSM-8243;	;formula	C24H35N5O5
chebi:125593				6-[(2,6-dimethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methylhydrazo]-6-oxohexanoic acid methyl ester		InChI=1S/C16H22N2O6/c1-22-13-8-11(19)9-14(23-2)12(13)10-17-18-15(20)6-4-5-7-16(21)24-3/h8-10,17H,4-7H2,1-3H3,(H,18,20)	OBZDZOFKYPCXNQ-UHFFFAOYSA-N	COC1=CC(=O)C=C(C1=CNNC(=O)CCCCC(=O)OC)OC	C16H22N2O6	338.356				lincs	LSM-37136;	;formula	C16H22N2O6
chebi:36452				aralkylglucosinolate		aralkylglucosinolates		chebi:24279		
chebi:122552				1-[(5S,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C26H40N4O5/c1-16(2)27-26(33)28-20-9-10-21-22(12-20)35-15-18(4)30(24(31)11-19-7-8-19)13-17(3)23(34-6)14-29(5)25(21)32/h9-10,12,16-19,23H,7-8,11,13-15H2,1-6H3,(H2,27,28,33)/t17-,18+,23-/m1/s1	C26H40N4O5	UUOIXUNLVHGQEP-IEGUWTFLSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3	488.621		chebi:24995		lincs	LSM-33995;	;formula	C26H40N4O5
chebi:17488		chebi:26611	chebi:15067	chebi:210840	chebi:9057		scopoletin		scopoletin	6-Methylesculetin	7-hydroxy-6-methoxycoumarin	192.16810	7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one	Scopoletin	6-O-Methylesculetin	InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3	C10H8O4	COc1cc2ccc(=O)oc2cc1O	6-Methoxy-7-hydroxycoumarin	RODXRVNMMDRFIK-UHFFFAOYSA-N	7-hydroxy-6-methoxy-2H-chromen-2-one				lincs	LSM-6694;	;kegg	C01752;	;formula	192.16810	C10H8O4;	;cas	92-61-5;	;pmid	21604276	21598418	21657075	21605187	20686865	21544717	21417386	21163341	21383663	21078410	21751840;	;knapsack	C00002499;	;reaxys	156296
chebi:58652				N(omega)-phosphohypotaurocyamine(2-)		229.15100	InChI=1S/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)/p-2	[O-]S(=O)CCNC(=[NH2+])NP([O-])([O-])=O	C3H8N3O5PS	2-{[iminio(phosphonatoamino)methyl]amino}ethanesulfinate	ZGZSALVJNJADDS-UHFFFAOYSA-L				formula	C3H8N3O5PS
chebi:118979				N-[(2R,3R,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide		MINIXHYBIVPWCS-KYJSFNMBSA-N	C20H23FN4O4	InChI=1S/C20H23FN4O4/c21-15-4-2-1-3-13(15)10-24-19(27)9-14-5-6-16(18(12-26)29-14)25-20(28)17-11-22-7-8-23-17/h1-4,7-8,11,14,16,18,26H,5-6,9-10,12H2,(H,24,27)(H,25,28)/t14-,16-,18+/m1/s1	C1C[C@H]([C@@H](O[C@H]1CC(=O)NCC2=CC=CC=C2F)CO)NC(=O)C3=NC=CN=C3	402.420				lincs	LSM-30428;	;formula	C20H23FN4O4
chebi:110658				N-[(5S,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C24H33N3O5S	InChI=1S/C24H33N3O5S/c1-17-14-26(3)18(2)16-32-22-13-19(25-33(29,30)20-9-7-6-8-10-20)11-12-21(22)24(28)27(4)15-23(17)31-5/h6-13,17-18,23,25H,14-16H2,1-5H3/t17-,18-,23-/m1/s1	475.603	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C	KVPJAUDUDGITLT-PMAPCBKXSA-N		chebi:24995		lincs	LSM-22103;	;formula	C24H33N3O5S
chebi:4973				Falcarinone		InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11H,2-3,5-9,12H2,1H3/b11-10-	UQEBOJRXTNLPKZ-KHPPLWFESA-N	CCCCCCC\\C=C/CC#CC#CC(=O)C=C	Falcarinone	C17H22O	(Z)-1,9-Heptadecadiene-4,6-diyn-3-one	242.357		chebi:51723		cas	4117-11-7;	;kegg	C08451;	;knapsack	C00001285;	;formula	C17H22O
chebi:86710				lignin cw compound-2011		544.194461844	OKJDWXYZQZMQON-BQYQJAHWSA-N	InChI=1S/C28H32O11/c1-17(29)35-13-7-8-21-9-11-24(25(14-21)33-5)39-27(16-36-18(2)30)28(38-20(4)32)22-10-12-23(37-19(3)31)26(15-22)34-6/h7-12,14-15,27-28H,13,16H2,1-6H3/b8-7+	CC(=O)OC/C=C/C=1C=CC(=C(C1)OC)OC(COC(C)=O)C(C=2C=CC(=C(C2)OC)OC(C)=O)OC(C)=O	C28H32O11				formula	C28H32O11
chebi:34352				3alpha,17alpha,21-Trihydroxy-5beta-pregnan-20-one		350.493	11-Deoxytetrahydrocortisol	UPTAPIKFKZGAGM-FAIYVORSSA-N	Tetrahydro-11-deoxycortisol	Tetrahydro-S	InChI=1S/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,19+,20+,21+/m1/s1	5beta-Pregnane-3alpha,17alpha,21-triol-20-one	1-[(1S,2S,5R,7R,10R,11S,14R,15S)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-hydroxyethan-1-one	C21H34O4	Tetrahydrocortexolone	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO	3alpha,17alpha,21-Trihydroxy-5beta-pregnan-20-one				cas	68-60-0;	;kegg	C14594;	;hmdb	HMDB05972;	;pmid	16984984	15522937	15272911	14643447;	;formula	C21H34O4
chebi:53175				13-apo-beta-carotenone		beta-Apo-13-carotenone	258.39840	InChI=1S/C18H26O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+	C18H26O	UBTNVRPIHJRBCI-LUXGDSJYSA-N	CC(=O)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C	13-apo-beta-carotenone	13-apo-beta-caroten-12-one		chebi:51689		cas	85354-07-0;	;beilstein	2052829;	;pmid	15342640;	;formula	C18H26O
chebi:91181				2-phosphinomethylmalate(3-)		2-hydroxy-2-{[oxido(oxo)-lambda(5)-phosphanyl]methyl}butanedioate	ZKRDXWTUWPUWEG-UHFFFAOYSA-K	InChI=1S/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)/p-3	phosphinomethylmalate	C(C(CP(=O)([O-])[H])(C([O-])=O)O)C([O-])=O	209.071	C5H6O7P		chebi:35693		pmid	3170341	1368511;	;formula	C5H6O7P;	;metacyc	CPD-11742
chebi:100011				2-[(3R,6aR,8R,10aR)-1-[(4-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(1-piperidinyl)ethanone		InChI=1S/C23H31FN2O5/c24-17-6-4-16(5-7-17)23(29)26-13-18(27)14-30-15-21-20(26)9-8-19(31-21)12-22(28)25-10-2-1-3-11-25/h4-7,18-21,27H,1-3,8-15H2/t18-,19-,20-,21+/m1/s1	HWBWJNULPIZKLY-NCYKPQTJSA-N	434.502	C1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)C4=CC=C(C=C4)F)O	C23H31FN2O5				lincs	LSM-11390;	;formula	C23H31FN2O5
chebi:133841				yanuthone D		InChI=1S/C28H38O8/c1-18(2)8-6-9-19(3)10-7-11-20(4)12-13-28-22(29)14-21(25(33)26(28)36-28)17-35-24(32)16-27(5,34)15-23(30)31/h8,10,12,14,26,34H,6-7,9,11,13,15-17H2,1-5H3,(H,30,31)/b19-10+,20-12+/t26-,27?,28+/m1/s1	C/C(=C\\CC\\C(\\C)=C\\C[C@]12C(C=C(C([C@H]1O2)=O)COC(CC(CC(O)=O)(O)C)=O)=O)/CCC=C(C)C	C28H38O8	NIBXHVDVUJEQPO-MHVGILDJSA-N	502.598		chebi:36244	chebi:133075	chebi:26878		formula	C28H38O8
chebi:126899				(1S)-1-(hydroxymethyl)-7-methoxy-2-[4-oxanyl(oxo)methyl]-N-propan-2-yl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		470.562	InChI=1S/C25H34N4O5/c1-15(2)26-24(32)28-12-25(13-28)14-29(23(31)16-6-8-34-9-7-16)20(11-30)22-21(25)18-5-4-17(33-3)10-19(18)27-22/h4-5,10,15-16,20,27,30H,6-9,11-14H2,1-3H3,(H,26,32)/t20-/m1/s1	CC(C)NC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5CCOCC5	C25H34N4O5	ITKAHHPFNIBSCR-HXUWFJFHSA-N				lincs	LSM-38462;	;formula	C25H34N4O5
chebi:123312				2-(4-chlorophenyl)-N-[2-(4-morpholinyl)ethyl]-4-quinazolinamine		C1COCCN1CCNC2=NC(=NC3=CC=CC=C32)C4=CC=C(C=C4)Cl	C20H21ClN4O	ZKLIZFZMABEAFN-UHFFFAOYSA-N	368.861	InChI=1S/C20H21ClN4O/c21-16-7-5-15(6-8-16)19-23-18-4-2-1-3-17(18)20(24-19)22-9-10-25-11-13-26-14-12-25/h1-8H,9-14H2,(H,22,23,24)				lincs	LSM-34755;	;formula	C20H21ClN4O
chebi:9908				ursolic acid		WCGUUGGRBIKTOS-GPOJBZKASA-N	456.70030	Ursolic acid	InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1	prunol	(3beta)-3-hydroxyurs-12-en-28-oic acid	malol	C30H48O3	urson	3beta-hydroxyurs-12-en-28-oic acid	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O		chebi:35868		beilstein	2228563;	;kegg	C08988;	;formula	C30H48O3;	;cas	77-52-1;	;pmid	17516089;	;knapsack	C00003558;	;reaxys	2228563
chebi:127604				(6S,7S,8S)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C26H29N3O4/c1-3-13-27-26(32)28-15-22-25(23(17-30)29(22)24(31)16-28)20-11-9-18(10-12-20)7-8-19-5-4-6-21(14-19)33-2/h4-6,9-12,14,22-23,25,30H,3,13,15-17H2,1-2H3,(H,27,32)/t22-,23-,25+/m1/s1	447.527	CCCNC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)OC	HWTLLAZAXGMWGF-OYRHQHFDSA-N	C26H29N3O4				lincs	LSM-39161;	;formula	C26H29N3O4
chebi:101176				(3S,6aS,8S,10aS)-3-hydroxy-N-(2-methoxyphenyl)-8-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		COC1=CC=CC=C1NC(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)N4CCC(CC4)CC5=CC=CC=C5)O	InChI=1S/C31H41N3O6/c1-38-28-10-6-5-9-26(28)32-31(37)34-19-24(35)20-39-21-29-27(34)12-11-25(40-29)18-30(36)33-15-13-23(14-16-33)17-22-7-3-2-4-8-22/h2-10,23-25,27,29,35H,11-21H2,1H3,(H,32,37)/t24-,25-,27-,29+/m0/s1	PLPDORRRKBPITR-SEGPTPNXSA-N	C31H41N3O6	551.675				lincs	LSM-12545;	;formula	C31H41N3O6
chebi:71129				N-(2-hydroxytricosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		818.21540	1-O-beta-D-glucosyl-4-hydroxy-N-(2-hydroxytricosanoyl)-15-methylhexadecasphinganine	C46H91NO10	CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	InChI=1S/C46H91NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-39(50)45(55)47-37(35-56-46-44(54)43(53)42(52)40(34-48)57-46)41(51)38(49)32-29-26-23-21-20-22-25-28-31-36(2)3/h36-44,46,48-54H,4-35H2,1-3H3,(H,47,55)/t37-,38+,39?,40+,41-,42+,43-,44+,46+/m0/s1	STXKTSCBVPWGIW-IYXHCMFOSA-N		chebi:70814		formula	C46H91NO10
chebi:106626				2-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=NC=C3	InChI=1S/C26H34N4O6/c1-17-13-30(25(32)19-8-10-27-11-9-19)18(2)15-36-22-7-6-20(28-24(31)16-34-4)12-21(22)26(33)29(3)14-23(17)35-5/h6-12,17-18,23H,13-16H2,1-5H3,(H,28,31)/t17-,18-,23+/m0/s1	UUMXXNLKKOYIII-IUKKYPGJSA-N	C26H34N4O6	498.572		chebi:24995		lincs	LSM-17984;	;formula	C26H34N4O6
chebi:66302				pyranojacareubin		ZMJXZBDITYZMTK-UHFFFAOYSA-N	CC1(C)Oc2cc3oc4c(O)c5OC(C)(C)C=Cc5cc4c(=O)c3c(O)c2C=C1	InChI=1S/C23H20O6/c1-22(2)8-6-12-14(28-22)10-15-16(17(12)24)18(25)13-9-11-5-7-23(3,4)29-20(11)19(26)21(13)27-15/h5-10,24,26H,1-4H3	392.40130	5,12-dihydroxy-2,2,10,10-tetramethyl-2H,6H,10H-dipyrano[3,2-b:2',3'-i]xanthen-6-one	C23H20O6		chebi:3992	chebi:37407		reaxys	6352609;	;formula	C23H20O6;	;pmid	19408685	17826924	15684529	21972812
chebi:98489				LSM-9868		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H](CC4=CC=CC=C4)N(C)C)[C@H](C)CO	557.724	InChI=1S/C34H43N3O4/c1-24-20-37(25(2)22-38)33(39)30-18-12-11-17-29(30)28-16-10-9-15-27(28)23-41-32(24)21-36(5)34(40)31(35(3)4)19-26-13-7-6-8-14-26/h6-18,24-25,31-32,38H,19-23H2,1-5H3/t24-,25+,31+,32-/m0/s1	ZQFGNRPCSITOFH-NKBCUSNNSA-N	C34H43N3O4				lincs	LSM-9868;	;formula	C34H43N3O4
chebi:94761				(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid ethyl ester		C12H17NO4	239.268	SVEBYYWCXTVYCR-LBPRGKRZSA-N	InChI=1S/C12H17NO4/c1-3-17-11(16)12(2,13)7-8-4-5-9(14)10(15)6-8/h4-6,14-15H,3,7,13H2,1-2H3/t12-/m0/s1	CCOC(=O)[C@](C)(CC1=CC(=C(C=C1)O)O)N				lincs	LSM-5885;	;formula	C12H17NO4
chebi:28655		chebi:21607	chebi:7200		N-acetyl-D-galactosaminate		CC(=O)N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C([O-])=O	LZKNVSNNPRQZJB-MVIOUDGNSA-M	N-Acetylgalactosaminate	InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/p-1/t4-,5-,6+,7-/m1/s1	C8H14NO7	236.19980		chebi:33778		kegg	C03408;	;formula	C8H14NO7
chebi:113182				1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxyphenyl)methylideneamino]-5-phenyl-4-triazolecarboxamide		InChI=1S/C19H16N8O3/c1-29-14-10-6-5-9-13(14)11-21-23-19(28)15-16(12-7-3-2-4-8-12)27(26-22-15)18-17(20)24-30-25-18/h2-11H,1H3,(H2,20,24)(H,23,28)	404.383	COC1=CC=CC=C1C=NNC(=O)C2=C(N(N=N2)C3=NON=C3N)C4=CC=CC=C4	ZJBRFDOLQRVSHM-UHFFFAOYSA-N	C19H16N8O3				lincs	LSM-24593;	;formula	C19H16N8O3
chebi:86137				1-hexadecanoyl-2-[(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl]-sn-glycero-3-phosphocholine		PC(16:0/20:5w3)	Phosphatidylcholine(16:0/20:5)	1-palmitoyl-2-eicosapentaenoyl-GPC	GPC(16:0/20:5)	1-hexadecanoyl-2-[(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl]-sn-glycero-3-phosphocholine	780.06580	InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23,25,29,31,42H,6-7,9,11-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/b10-8-,16-14-,21-20-,25-23-,31-29-/t42-/m1/s1	Phosphatidylcholine(16:0/20:5w3)	GPCho(16:0/20:5w3)	Phosphatidylcholine(16:0/20:5n3)	PC(16:0/20:5n3)	(2R)-3-(hexadecanoyloxy)-2-{[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	GPCho(16:0/20:5)	PC(16:0/20:5)	1-palmitoyl-2-eicosapentaenoyl-GPC (16:0/20:5)	C44H78NO8P	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	GPCho(16:0/20:5n3)	KLTHQSWIRFFBRI-CPFPVJFHSA-N	1-Palmitoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine	PC(16:0/20:5(5Z,8Z,11Z,14Z,17Z))		chebi:64504		hmdb	HMDB07984;	;formula	C44H78NO8P;	;lipid_maps_instance	LMGP01010633
chebi:34266				2-Chloro-1,1,2-trifluoroethyl ethyl ether		2-Chloro-1,1,2-trifluoroethyl ethyl ether	162.538	CCOC(F)(F)C(F)Cl	C4H6ClF3O	Ethoxyflurane	InChI=1S/C4H6ClF3O/c1-2-9-4(7,8)3(5)6/h3H,2H2,1H3	WOKICPFFJCXEDW-UHFFFAOYSA-N		chebi:25698		cas	310-71-4;	;kegg	C14700;	;formula	C4H6ClF3O
chebi:123774				1-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C30H44N4O5	540.695	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h6-8,12-15,17,21-23,28,35H,9-11,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22+,23+,28+/m1/s1	OWRRZEUGKXIWTQ-FZVPRWPTSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-35216;	;formula	C30H44N4O5
chebi:57781				N-methylethanolaminium phosphate(1-)		N-methylethanolamine phosphate	2-(methylazaniumyl)ethyl phosphate	154.08160	N-methylethanolaminium phosphate anion	HZDCAHRLLXEQFY-UHFFFAOYSA-M	C[NH2+]CCOP([O-])([O-])=O	[2-(methylazaniumyl)ethyl] phosphate	InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/p-1	2-(methylammonio)ethyl phosphate	C3H9NO4P				formula	C3H9NO4P
chebi:87664				pararosaniline(1+)		AFAIELJLZYUNPW-UHFFFAOYSA-O	C19H18N3	4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-iminium	288.367	C=1C(=CC=C(C1)N)C(=C2C=CC(=[NH2+])C=C2)C=3C=CC(=CC3)N	InChI=1S/C19H17N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20H,21-22H2/p+1	pararosaniline cation				formula	C19H18N3
chebi:104955				N-butyl-4-(phenylmethyl)-1-piperidinecarbothioamide		C17H26N2S	InChI=1S/C17H26N2S/c1-2-3-11-18-17(20)19-12-9-16(10-13-19)14-15-7-5-4-6-8-15/h4-8,16H,2-3,9-14H2,1H3,(H,18,20)	RXZANCNFWBVRQU-UHFFFAOYSA-N	CCCCNC(=S)N1CCC(CC1)CC2=CC=CC=C2	290.468				lincs	LSM-16318;	;formula	C17H26N2S
chebi:53676				ceftazidime(1-)		ORFOPKXBNMVMKC-DWVKKRMSSA-M	[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C([O-])=O)\\c1csc(N)n1)C([O-])=O	7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxylatopropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate	C22H21N6O7S2	InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p-1/b26-13-/t14-,18-/m1/s1	545.56800	(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxylatopropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate		chebi:52440		beilstein	6630563;	;gmelin	1795652;	;formula	C22H21N6O7S2;	;reaxys	6630563
chebi:77771				cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) betaine		2-(3,4-dihydroxyphenyl)-3-{[beta-D-glucopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)]-beta-D-galactopyranosyl]oxy}-7-hydroxychromenium-5-olate	RAHCBDLMLRVOBZ-KMLVFDMGSA-N	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) zwitterion	C32H38O20	cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) betaine	InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)30(50-19)47-9-20-23(41)25(43)29(52-31-26(44)21(39)16(38)8-46-31)32(51-20)49-18-6-12-14(36)4-11(34)5-17(12)48-28(18)10-1-2-13(35)15(37)3-10/h1-6,16,19-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/t16-,19-,20-,21+,22-,23+,24+,25+,26-,27-,29-,30-,31+,32-/m1/s1	742.63210				formula	C32H38O20
chebi:69697				1-(3,9-Dihydroxy-1,3-dihydrobenzo[c]oxepin-3-yl)ethanone, (rac)-		220.22130	C12H12O4	InChI=1S/C12H12O4/c1-8(13)12(15)6-5-9-3-2-4-11(14)10(9)7-16-12/h2-6,14-15H,7H2,1H3	CC(=O)C1(O)OCc2c(O)cccc2C=C1	KBJPQCHSYKRGBW-UHFFFAOYSA-N				pmid	21942847;	;formula	C12H12O4
chebi:120079				N-[(2R,3R,6S)-6-[2-[[(2-fluorophenyl)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide		C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)C2=CC=CC=C2F)CO)NC(=O)C3=NC=CN=C3	C20H23FN4O4	InChI=1S/C20H23FN4O4/c21-15-4-2-1-3-14(15)19(27)24-8-7-13-5-6-16(18(12-26)29-13)25-20(28)17-11-22-9-10-23-17/h1-4,9-11,13,16,18,26H,5-8,12H2,(H,24,27)(H,25,28)/t13-,16+,18-/m0/s1	NKWQDAXEZMPWOL-XCRHUMRWSA-N	402.420				lincs	LSM-31522;	;formula	C20H23FN4O4
chebi:103081				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		InChI=1S/C25H28F3N3O6/c1-35-9-8-29-22(33)12-17-11-19-18-10-16(6-7-20(18)37-23(19)21(13-32)36-17)31-24(34)30-15-4-2-14(3-5-15)25(26,27)28/h2-7,10,17,19,21,23,32H,8-9,11-13H2,1H3,(H,29,33)(H2,30,31,34)/t17-,19+,21+,23-/m0/s1	COCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F	523.502	C25H28F3N3O6	JDHDHCLBKAEOSQ-GBPFJNKXSA-N				lincs	LSM-14426;	;formula	C25H28F3N3O6
chebi:100029				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		501.575	InChI=1S/C29H31N3O5/c33-24-17-32(29(35)22-7-4-14-30-16-22)26-13-12-25(37-27(26)19-36-18-24)15-28(34)31-23-10-8-21(9-11-23)20-5-2-1-3-6-20/h1-11,14,16,24-27,33H,12-13,15,17-19H2,(H,31,34)/t24-,25+,26+,27-/m0/s1	WTHWQCPYZWPYSX-YAOOYPAMSA-N	C29H31N3O5	C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)C3=CN=CC=C3)O)O[C@H]1CC(=O)NC4=CC=C(C=C4)C5=CC=CC=C5				lincs	LSM-11408;	;formula	C29H31N3O5
chebi:62895				crotyl-UTP		CC=CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	uridine 5'-(P(3)-but-2-en-1-yl trihydrogen triphosphate)	538.23150	crotyl uridine-triphosphate	InChI=1S/C13H21N2O15P3/c1-2-3-6-26-31(20,21)29-33(24,25)30-32(22,23)27-7-8-10(17)11(18)12(28-8)15-5-4-9(16)14-13(15)19/h2-5,8,10-12,17-18H,6-7H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H,14,16,19)/t8-,10-,11-,12-/m1/s1	QSFLDOXLZXPDOB-HJQYOEGKSA-N	C13H21N2O15P3				pmid	7753173;	;formula	C13H21N2O15P3
chebi:100432				2-cyclopropyl-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]acetamide		InChI=1S/C15H21F3N2O4/c16-15(17,18)8-19-13(22)6-10-3-4-11(12(7-21)24-10)20-14(23)5-9-1-2-9/h3-4,9-12,21H,1-2,5-8H2,(H,19,22)(H,20,23)/t10-,11-,12+/m0/s1	QQIOQVYYWJVUEN-SDDRHHMPSA-N	350.334	C15H21F3N2O4	C1CC1CC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC(F)(F)F				lincs	LSM-11807;	;formula	C15H21F3N2O4
chebi:37632		chebi:18827	chebi:461		(alpha-D-mannosyl)3-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol		(alpha-D-Mannosyl)3-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol	(alpha-D-mannosyl)3beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol		chebi:18341		kegg	C05863
chebi:110665				1-(4-fluorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C	C24H31FN4O4	458.527	InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-10-9-19(11-20(21)23(30)29(3)13-22(15)32-4)28-24(31)27-18-7-5-17(25)6-8-18/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22-/m0/s1	NUZAMTOBMKNCBP-DMPWYTOCSA-N		chebi:24995		lincs	LSM-22110;	;formula	C24H31FN4O4
chebi:98923				LSM-10302		CN1C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	InChI=1S/C29H35N3O5/c1-31-19-26-25(35-3)13-12-23(37-26)14-15-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23-,25+,26-/m1/s1	DIIJYNJFSHJSFY-VHCQPULKSA-N	505.606	C29H35N3O5		chebi:24995		lincs	LSM-10302;	;formula	C29H35N3O5
chebi:93071				8,10-dichloro-3,9-dimethoxy-1,4,7-trimethyl-6-oxo-2-benzo[b][1,4]benzodioxepincarboxylic acid methyl ester		441.259	PDTLWAZKMKQSLD-UHFFFAOYSA-N	CC1=C2C(=C(C(=C1Cl)OC)Cl)OC3=C(C(=C(C(=C3C)C(=O)OC)OC)C)OC2=O	C20H18Cl2O7	InChI=1S/C20H18Cl2O7/c1-7-10-17(13(22)18(26-5)12(7)21)28-15-8(2)11(19(23)27-6)14(25-4)9(3)16(15)29-20(10)24/h1-6H3				lincs	LSM-3362;	;formula	C20H18Cl2O7
chebi:115829				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		504.620	NQTWUKGAHCTDGB-MSYCTHLASA-N	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)CN3CCOCC3)C)OC)C	C26H40N4O6	InChI=1S/C26H40N4O6/c1-6-24(31)27-20-7-8-21-22(13-20)36-17-19(3)30(25(32)16-29-9-11-35-12-10-29)14-18(2)23(34-5)15-28(4)26(21)33/h7-8,13,18-19,23H,6,9-12,14-17H2,1-5H3,(H,27,31)/t18-,19+,23+/m1/s1		chebi:24995		lincs	LSM-27286;	;formula	C26H40N4O6
chebi:103926				2-[2-(3-bromophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline		BGVQTTPXHRMOIF-UHFFFAOYSA-N	C1CN(CC2=CC=CC=C21)CCOC3=CC(=CC=C3)Br	InChI=1S/C17H18BrNO/c18-16-6-3-7-17(12-16)20-11-10-19-9-8-14-4-1-2-5-15(14)13-19/h1-7,12H,8-11,13H2	C17H18BrNO	332.235				lincs	LSM-15279;	;formula	C17H18BrNO
chebi:75751				isorhamnetin 3-O-beta-D-galactopyranoside		5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-HH-chromen-3-yl beta-D-galactopyranoside	478.40290	C22H22O12	CQLRUIIRRZYHHS-UVHBULKNSA-N	InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22+/m1/s1	COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O		chebi:28034	chebi:25401		reaxys	1303773;	;formula	C22H22O12
chebi:129769				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		UVSCGJDGVAXROK-PQKZQXQFSA-N	InChI=1S/C37H55N3O6/c1-26-22-40(27(2)25-41)37(43)33-21-31(38-36(42)30-12-7-6-8-13-30)16-19-34(33)46-28(3)11-9-10-20-45-35(26)24-39(4)23-29-14-17-32(44-5)18-15-29/h14-19,21,26-28,30,35,41H,6-13,20,22-25H2,1-5H3,(H,38,42)/t26-,27+,28-,35-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	C37H55N3O6	637.851		chebi:24995		lincs	LSM-41320;	;formula	C37H55N3O6
chebi:76493				(2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosaheptaenoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-2,8,11,14,17,20,23-heptaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C47H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,26-27,34-36,40-42,46,57-58H,4,7,10,13,16,19,22-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,27-26+/t36-,40-,41-,42+,46-/m1/s1	ZMHVUCWDQCOLOQ-MPZIDFMYSA-J	2trans,8cis,11cis,14cis,17cis,20cis,23cis-hexacosaheptaenoyl-CoA(4-)	C47H68N7O17P3S	1128.06600	(2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosaheptaenoyl-coenzyme A(4-)	(2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosaheptaenoyl-CoA		chebi:58856		formula	C47H68N7O17P3S
chebi:35795				polyprenylbenzoquinone		polyprenylbenzoquinones		chebi:26255	chebi:132124		
chebi:32238				Tocopherol calcium succinate		Tocopherol calcium succinate	2C33H53O5.Ca				cas	14638-18-7;	;kegg	D01406;	;formula	2C33H53O5.Ca
chebi:76113				5'-AATTCAA-3'		Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3ccc(N)cc3=O)n3cc(C)c(=O)[nH]c3=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)O2)c(=O)[nH]c1=O	InChI=1S/C70H88N26O38P6/c1-30-13-91(69(102)88-67(30)100)50-9-36(131-138(110,111)118-17-42-35(8-49(124-42)90-4-3-32(71)5-47(90)99)130-137(108,109)121-21-46-38(11-53(128-46)95-28-86-57-61(74)78-24-82-65(57)95)133-135(104,105)116-16-41-33(98)6-48(123-41)93-26-84-55-59(72)76-22-80-63(55)93)43(125-50)18-119-139(112,113)132-37-10-51(92-14-31(2)68(101)89-70(92)103)126-44(37)19-120-140(114,115)134-39-12-54(96-29-87-58-62(75)79-25-83-66(58)96)127-45(39)20-117-136(106,107)129-34-7-52(122-40(34)15-97)94-27-85-56-60(73)77-23-81-64(56)94/h3-5,13-14,22-29,33-46,48-54,97-98H,6-12,15-21,71H2,1-2H3,(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H2,72,76,80)(H2,73,77,81)(H2,74,78,82)(H2,75,79,83)(H,88,100,102)(H,89,101,103)/t33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,48+,49+,50+,51+,52+,53+,54+/m0/s1	d(AATTCAA)	d(A-A-T-T-C-A-A)	C70H88N26O38P6	RNDHCFGAJQKNIE-FRVGJWFHSA-N	5'-d[AATTCAA]-3'	2087.44170	5'-ApApTpTpCpApA-3'				pmid	7525097;	;formula	C70H88N26O38P6
chebi:98310				1-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-3-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CN=CC=C3)C)OC)C	InChI=1S/C27H39N5O4/c1-6-11-29-27(34)30-22-9-10-23-24(13-22)36-18-20(3)32(16-21-8-7-12-28-14-21)15-19(2)25(35-5)17-31(4)26(23)33/h7-10,12-14,19-20,25H,6,11,15-18H2,1-5H3,(H2,29,30,34)/t19-,20-,25+/m0/s1	C27H39N5O4	497.631	CHKBOEGZXMMFCS-ZYLNGJIFSA-N		chebi:24995		lincs	LSM-9689;	;formula	C27H39N5O4
chebi:131275				N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxin-3-carboxamide		BAEGBZISIZCDGP-UHFFFAOYSA-N	C18H19NO4	CN(CC1=CC=CC=C1OC)C(=O)C2COC3=CC=CC=C3O2	313.348	InChI=1S/C18H19NO4/c1-19(11-13-7-3-4-8-14(13)21-2)18(20)17-12-22-15-9-5-6-10-16(15)23-17/h3-10,17H,11-12H2,1-2H3				lincs	LSM-26548;	;formula	C18H19NO4
chebi:3884				corilagin		(beta-1-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-d-glucose)	InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1	3-O,6-O-[carbonyl(4,4',5,5',6,6'-hexahydroxybiphenyl-2,2'-diyl)carbonyl]-1-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose	O[C@@H]1[C@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]1[C@@H](O)[C@@H](O2)OC(=O)c1cc(O)c(O)c(O)c1	C27H22O18	gallotannin	1-O-galloyl-3,6-hexahydroxydiphenic acid-beta-D-glucopyranose	TUSDEZXZIZRFGC-XIGLUPEJSA-N	Corilagin	634.45280		chebi:37576		cas	23094-69-1;	;kegg	C10219;	;formula	C27H22O18;	;beilstein	76352;	;pmid	18486919;	;knapsack	C00002915
chebi:53248				poly(vinylpyrrolidone)		1-Ethenyl-2-pyrrolidinone homopolymer	Poly(1-vinyl-2-pyrrolidone)	Poly-N-vinyl pyrrolidone	Polividone	Povidone	Poly(1-vinyl-2-pyrrolidinone) homopolymer	poly[1-(2-oxopyrrolidin-1-yl)ethylene]	poly(N-vinylpyrrolidone)	1-Vinyl-2-pyrrolidone polymer	Poly(1-ethenyl-2-pyrrolidinone)	N-Vinyl-2-pyrrolidone polymer	Poly(N-vinyl-2-pyrrolidinone)	Polyvinylpyrrolidone	Vinylpyrrolidone polymer	1-Ethenyl-2-pyrrolidinone polymers	PVPON	Poly(N-vinyl-2-pyrrolidone)	N-Vinylpyrrolidone polymer	1-Vinyl-2-pyrrolidinone homopolymer	Vinylpyrrolidinone polymer	N-Vinylbutyrolactam polymer	1-Vinyl-2-pyrrolidinone polymer	Polyvidonum	Crospovidonum	poly(N-vinyl pyrrolidone)	poly(vinylpyrrolidone)	Poly(N-vinylbutyrolactam)	Poly(1-vinyl-2-pyrrolidinone)	N-Vinylpyrrolidinone polymer	Poly(1-(2-oxo-1-pyrrolidinyl)ethylene)	Poly(1-vinylpyrrolidinone)	polyvinylpyrrolidone	Poly(N-vinylpyrrolidinone)	(C6H9NO)n	Polividona				cas	9003-39-8;	;kegg	D02295	C19509;	;formula	(C6H9NO)n;	;gmelin	1451700;	;beilstein	8473739	8473925	10781921	8192478;	;pmid	16776723	12927801	15137988;	;reaxys	18634154
chebi:59138				(8S)-cinchonan		(8S)-cinchonan	(8alpha)-cinchonan	C19H22N2	[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)Cc1ccnc2ccccc12	4-((1S,2S,4S,5R)-5-vinyl-1-azabicyclo[2.2.2]oct-2-ylmethyl)quinoline	278.39140	UFJOYVQIDSNLHC-ZOBUZTSGSA-N	InChI=1S/C19H22N2/c1-2-14-13-21-10-8-15(14)11-17(21)12-16-7-9-20-19-6-4-3-5-18(16)19/h2-7,9,14-15,17H,1,8,10-13H2/t14-,15-,17-/m0/s1		chebi:59137		beilstein	88419;	;formula	C19H22N2
chebi:27816		chebi:1084	chebi:19561		2-deoxy-L-arabinose		134.13050	[H][C@](O)(CO)[C@]([H])(O)CC=O	InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m1/s1	2-Deoxy-L-arabinose	2-deoxy-L-erythro-pentose	ASJSAQIRZKANQN-UHNVWZDZSA-N	C5H10O4				kegg	C02783;	;formula	C5H10O4
chebi:63498				digoxigenin 3,12-diacetate		3beta,12beta-diacetoxy-14-hydroxy-5beta,14beta-card-20(22)-enolide	Diacetyldigoxigenin	PERJXZOIRVHGPJ-SHSBHQNSSA-N	InChI=1S/C27H38O7/c1-15(28)33-19-7-9-25(3)18(12-19)5-6-21-22(25)13-23(34-16(2)29)26(4)20(8-10-27(21,26)31)17-11-24(30)32-14-17/h11,18-23,31H,5-10,12-14H2,1-4H3/t18-,19+,20-,21-,22+,23-,25+,26+,27+/m1/s1	C27H38O7	Digoxigenin diacetate	3-beta,12-beta,14-Trihydroxy-5-beta-card-20(22)-enolide 3,12-diacetate	474.58640	[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)OC(C)=O	(3beta,5beta,12beta)-3,12-diacetoxy-14-hydroxycard-20(22)-enolide	3,12-Diacetyldigoxigenin				cas	6078-59-7;	;reaxys	67275;	;formula	C27H38O7;	;pmid	7739045
chebi:65458				aureoquinone		C12H10O6	REESKGYZXCEZKQ-UHFFFAOYSA-N	250.20420	CC1=C(O)C(=O)c2c(O)c(O)c(C)c(O)c2C1=O	InChI=1S/C12H10O6/c1-3-7(13)5-6(11(17)9(3)15)12(18)10(16)4(2)8(5)14/h13,15-17H,1-2H3	2,5,7,8-tetrahydroxy-3,6-dimethylnaphthalene-1,4-dione		chebi:132157		patent	DE10349512;	;reaxys	2588151;	;formula	C12H10O6;	;pmid	11213290
chebi:17436		chebi:10991	chebi:333	chebi:10990	chebi:18675		(R)-5-phosphomevalonic acid		(3R)-3-hydroxy-3-methyl-5-(phosphonooxy)pentanoic acid	C6H13O7P	(R)-5-Phosphomevaloonic acid	(R)-5-phosphomevalonate	228.13698	C[C@@](O)(CCOP(O)(O)=O)CC(O)=O	InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/t6-/m1/s1	OKZYCXHTTZZYSK-ZCFIWIBFSA-N	(R)-Mevalonic acid 5-phosphate	(R)-5-Phosphomevalonate		chebi:36952	chebi:15734		pdbechem	PMV;	;kegg	C01107;	;knapsack	C00007304;	;formula	C6H13O7P
chebi:78686				Delta(4)-dafachronic acid		3-oxocholest-4-en-26-oic acid	cholest-4-en-3-one-26-oic acid	3-keto-4-cholestene-26-oic acid	3-keto-4-cholestene-27-oic acid	PSXQJZDFWDKBIP-NNWQCNCGSA-N	InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/t17-,18?,21+,22-,23+,24+,26+,27-/m1/s1	C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	414.62060	cholest-4-en-3-one-27-oic acid	C27H42O3		chebi:78698	chebi:47909		pmid	19225674	20824162	24647100	6655367	19196833;	;formula	C27H42O3;	;reaxys	6347697
chebi:33558				alpha-amino-acid anion		alpha-amino-acid anions	alpha-amino-acid anion	alpha-amino acid anions		chebi:37022		formula	
chebi:98344				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide		C22H32N4O6S	InChI=1S/C22H32N4O6S/c1-13-10-23-14(2)12-31-19-8-7-17(9-18(19)22(27)26(5)11-20(13)30-6)25-33(28,29)21-15(3)24-32-16(21)4/h7-9,13-14,20,23,25H,10-12H2,1-6H3/t13-,14-,20+/m0/s1	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C	LINNEEFEDHMFDS-PJSUUKDQSA-N	480.580		chebi:24995		lincs	LSM-9723;	;formula	C22H32N4O6S
chebi:90327				2-nitrophenyl N-acetyl-alpha-D-glucosaminide		O1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC=2C(=CC=CC2)[N+]([O-])=O)NC(=O)C)O)O)CO	C14H18N2O8	InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-5-3-2-4-8(9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14+/m1/s1	2-nitrophenyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside	o-nitrophenyl N-acetyl-alpha-D-glucosaminide	342.302	2'-Nitrophenyl-2-acetamido-2-deoxy-alpha-D-glucopyranoside	PXMQUEGJJUADKD-KSTCHIGDSA-N		chebi:27425		cas	10139-01-2;	;reaxys	1663751;	;formula	C14H18N2O8
chebi:113197				1-(4-methoxyphenyl)-3-[(2-oxo-3-indolyl)amino]thiourea		InChI=1S/C16H14N4O2S/c1-22-11-8-6-10(7-9-11)17-16(23)20-19-14-12-4-2-3-5-13(12)18-15(14)21/h2-9H,1H3,(H2,17,20,23)(H,18,19,21)	COC1=CC=C(C=C1)NC(=S)NNC2=C3C=CC=CC3=NC2=O	326.375	C16H14N4O2S	FMJRZOAMRUEUOG-UHFFFAOYSA-N				lincs	LSM-24608;	;formula	C16H14N4O2S
chebi:119758				LSM-31202		472.599	C25H32N2O5S	BEUJQTDXAJTLJD-SELNLUPBSA-N	InChI=1S/C25H32N2O5S/c1-5-9-20-12-13-24-22(14-20)32-23(16-26(4)25(29)21-10-7-6-8-11-21)18(2)15-27(19(3)17-28)33(24,30)31/h5-14,18-19,23,28H,15-17H2,1-4H3/t18-,19+,23-/m1/s1	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=CC=CC=C3)C)[C@@H](C)CO		chebi:22702		lincs	LSM-31202;	;formula	C25H32N2O5S
chebi:103673				(2R)-2-[(4S,5S)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		CCCN(C)C[C@@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CCCCC3)[C@H](C)CO)C	GQEOHDGNFBZEER-YCRNBWNJSA-N	450.637	C24H38N2O4S	InChI=1S/C24H38N2O4S/c1-5-13-25(4)16-23-18(2)15-26(19(3)17-27)31(28,29)24-12-11-21(14-22(24)30-23)20-9-7-6-8-10-20/h9,11-12,14,18-19,23,27H,5-8,10,13,15-17H2,1-4H3/t18-,19+,23+/m0/s1		chebi:35618		lincs	LSM-15017;	;formula	C24H38N2O4S
chebi:21654				N-acyl-aspartic acid				chebi:35692		formula	
chebi:30249		chebi:13100	chebi:12505	chebi:6215	chebi:21712		N-formyl-L-kynurenine		L-Formylkynurenine	C11H12N2O4	236.22406	N'-formylkynurenine	3-(2-formamidobenzoyl)-L-alanine	InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1	[H]C(=O)Nc1ccccc1C(=O)C[C@H](N)C(O)=O	N-Formyl-L-kynurenine	BYHJHXPTQMMKCA-QMMMGPOBSA-N	(2S)-2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid	N-formylkynurenine	N-Formylkynurenine		chebi:18377	chebi:83822		cas	1022-31-7;	;kegg	C02700;	;knapsack	C00007605;	;formula	C11H12N2O4
chebi:68523				dTDP-4-amino-4,6-dideoxy-alpha-D-glucose		C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1N	dTDP-4-amino-4,6-dideoxy-D-glucose	dTDP-4-amino-4,6-dideoxy-alpha-D-glucopyranose	C16H27N3O14P2	547.34480	InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11-,12+,13-,15-/m1/s1	UIVJXHWSIFBBCY-LPGAPTBISA-N	thymidine 5'-[3-(4-amino-4,6-dideoxy-alpha-D-glucopyranosyl) dihydrogen diphosphate]		chebi:15952		pdbechem	0FX;	;kegg	C04268;	;reaxys	9103345;	;formula	C16H27N3O14P2;	;metacyc	CPD-472
chebi:31839				Meticrane		C10H13NO4S2	Meticrane				cas	1084-65-7;	;kegg	D01605;	;formula	C10H13NO4S2
chebi:97089				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone		481.607	InChI=1S/C23H35N3O6S/c1-17-5-3-4-6-22(17)33(29,30)26-14-18(27)15-31-16-21-20(26)8-7-19(32-21)13-23(28)25-11-9-24(2)10-12-25/h3-6,18-21,27H,7-16H2,1-2H3/t18-,19-,20+,21-/m1/s1	AEYAMMVRWLJFNH-MXEMCNAFSA-N	CC1=CC=CC=C1S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)N4CCN(CC4)C)O	C23H35N3O6S		chebi:35358		lincs	LSM-8468;	;formula	C23H35N3O6S
chebi:101947				LSM-13308		507.665	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	C30H41N3O4	FOMDXHZXOKRLRD-RXYILKCJSA-N	InChI=1S/C30H41N3O4/c1-21-17-33(22(2)19-34)29(35)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-37-28(21)18-32(3)30(36)31-24-12-5-4-6-13-24/h7-11,14-16,21-22,24,28,34H,4-6,12-13,17-20H2,1-3H3,(H,31,36)/t21-,22-,28+/m0/s1				lincs	LSM-13308;	;formula	C30H41N3O4
chebi:68198				Decarboxyhydroxycitrinone		Cc1c(O)cc(O)c2c1c(C)c(CO)oc2=O	6,8-dihydroxy-3-(hydroxymethyl)-4,5-dimethylisochromen-1-one	236.22070	InChI=1S/C12H12O5/c1-5-7(14)3-8(15)11-10(5)6(2)9(4-13)17-12(11)16/h3,13-15H,4H2,1-2H3	C12H12O5	CBRPTHQFXQJGOV-UHFFFAOYSA-N		chebi:38758		pmid	21718054;	;formula	C12H12O5
chebi:75254				1-O-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine zwitterion		1-O-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine	1-O-(alk-1-enyl)-LPE zwitterion	[NH3+]CCOP([O-])(=O)OC[C@H](O)COC=C[*]	1-O-(alk-1-enyl)-sn-phosphatidylethanolamine zwitterion	C7H15NO6PR		chebi:76170	chebi:72823		formula	C7H15NO6PR
chebi:31060				18-Carbamoyl-3,5,7,9,11,13,15,17-octaoxo-octadecanoyl-[acp]		C19H20NO10SR	18-Carbamoyl-3,5,7,9,11,13,15,17-octaoxo-octadecanoyl-[acp]	NC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*]				kegg	C12441;	;formula	C19H20NO10SR
chebi:101073				(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-[4-[dimethylamino(oxo)methyl]phenyl]phenyl]-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C(=O)N(C)C)C(=O)N(C)C	C31H38N4O4S	WMNVIWBOXVWRSQ-ZCQGCHJCSA-N	562.725	InChI=1S/C31H38N4O4S/c1-31(2,3)40(39)35-19-24-18-25(30(38)34(6)7)32-28(27(24)26(35)15-16-36)23-10-8-9-22(17-23)20-11-13-21(14-12-20)29(37)33(4)5/h8-14,17-18,26,36H,15-16,19H2,1-7H3/t26-,40-/m1/s1				lincs	LSM-12445;	;formula	C31H38N4O4S
chebi:15552		chebi:10912	chebi:26331	chebi:245		prostaglandin I2		Vasocyclin	Prostacyclin	InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1	[H][C@]12C[C@@H](O)[C@H](\\C=C\\[C@@H](O)CCCCC)[C@@]1([H])C\\C(O2)=C\\CCCC(O)=O	C20H32O5	KAQKFAOMNZTLHT-OZUDYXHBSA-N	Flolan	Epoprostenol	prostaglandin X	(5Z,13E)-(15S)-6,9alpha-Epoxy-11alpha,15-dihydroxyprosta-5,13-dienoate	(5Z,13E,15S)-6,9alpha-epoxy-11alpha,15-dihydroxyprosta-5,13-dienoic acid	PGI2	Prostaglandin I2	352.46508	(5Z,9alpha,11alpha,13E,15S)-6,9-epoxy-11,15-dihydroxyprosta-5,13-dien-1-oic acid	PGX		chebi:26345		cas	35121-78-9;	;kegg	C01312	D00106;	;formula	C20H32O5;	;lipid_maps_instance	LMFA03010087;	;beilstein	1690090;	;drugbank	DB01240
chebi:64535				pseurotin A		Pseurotin	(5S,8S,9R)-8-benzoyl-2-[(1S,2S,3Z)-1,2-dihydroxyhex-3-en-1-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione	C22H25NO8	SLYDIPAXCVVRNY-UOWMTANKSA-N	CC\\C=C/[C@H](O)[C@H](O)C1=C(C)C(=O)[C@@]2(O1)[C@@H](O)[C@](NC2=O)(OC)C(=O)c1ccccc1	InChI=1S/C22H25NO8/c1-4-5-11-14(24)15(25)16-12(2)17(26)21(31-16)19(28)22(30-3,23-20(21)29)18(27)13-9-7-6-8-10-13/h5-11,14-15,19,24-25,28H,4H2,1-3H3,(H,23,29)/b11-5-/t14-,15-,19+,21+,22+/m0/s1	431.43580		chebi:24995		cas	58523-30-1;	;pmid	8931737	19179074	19168986	22514608	18669024	22474943	16294259	12816430	17722120;	;formula	C22H25NO8;	;reaxys	18900004
chebi:33121				borthiin		B3H3S3	borthiin	B1SBSBS1	InChI=1S/B3H3S3/c1-4-2-6-3-5-1/h1-3H	cyclotriborathiane	1,3,5,2,4,6-trithiatriborinane	131.65482	NAWNDAZMRNFQPY-UHFFFAOYSA-N				gmelin	558937;	;formula	B3H3S3
chebi:107149				7-(diethylaminomethyl)-1-(4-methoxyphenyl)-2-methyl-3-nitro-6-indolol		C21H25N3O4	LDACRTGBIXQUOU-UHFFFAOYSA-N	CCN(CC)CC1=C(C=CC2=C1N(C(=C2[N+](=O)[O-])C)C3=CC=C(C=C3)OC)O	383.442	InChI=1S/C21H25N3O4/c1-5-22(6-2)13-18-19(25)12-11-17-20(24(26)27)14(3)23(21(17)18)15-7-9-16(28-4)10-8-15/h7-12,25H,5-6,13H2,1-4H3				lincs	LSM-18503;	;formula	C21H25N3O4
chebi:111966				N-[(5S,6R,9R)-8-[cyclobutyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCC3	CAPXFCIRSRTCCK-XCGNWRKASA-N	C24H35N3O5	445.553	InChI=1S/C24H35N3O5/c1-15-12-27(23(29)18-7-6-8-18)16(2)14-32-21-11-19(25-17(3)28)9-10-20(21)24(30)26(4)13-22(15)31-5/h9-11,15-16,18,22H,6-8,12-14H2,1-5H3,(H,25,28)/t15-,16-,22-/m1/s1		chebi:24995		lincs	LSM-23379;	;formula	C24H35N3O5
chebi:133073				quinol sulfate(1-)		hydroquinone monosulfate	C6H5O5S	4-hydroxyphenyl sulfate	hydroquinone sulfate	189.167	C=1C=C(C=CC1OS([O-])(=O)=O)O	quinol sulfate	FPXPQMOQWJZYBL-UHFFFAOYSA-M	1,4-benzenediol monosulfate	quinol monosulfate	InChI=1S/C6H6O5S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4,7H,(H,8,9,10)/p-1		chebi:33554		pmid	6880243;	;formula	C6H5O5S
chebi:101927				2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide		C25H27Cl2FN2O5	InChI=1S/C25H27Cl2FN2O5/c26-19-7-5-15(9-20(19)27)11-29-24(32)10-17-6-8-22-23(35-17)14-34-13-16(31)12-30(22)25(33)18-3-1-2-4-21(18)28/h1-5,7,9,16-17,22-23,31H,6,8,10-14H2,(H,29,32)/t16-,17-,22-,23+/m0/s1	525.398	NLZWENHPOORBAO-BSWISCRUSA-N	C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl				lincs	LSM-13288;	;formula	C25H27Cl2FN2O5
chebi:90210				lissamine fast yellow (acid form)		507.328	InChI=1S/C16H12Cl2N4O7S2/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29/h2-7,23H,1H3,(H,24,25,26)(H,27,28,29)	C1=C(C(=CC(=C1N2N=C(C(=C2O)N=NC=3C=CC(=CC3)S(O)(=O)=O)C)Cl)S(O)(=O)=O)Cl	C16H12Cl2N4O7S2	2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl}benzene-1-sulfonic acid	lissamine fast yellow free acid	SWTAMHBAAIVEKW-UHFFFAOYSA-N		chebi:23697	chebi:33555		formula	C16H12Cl2N4O7S2
chebi:48894				thiazepinedicarboxylic acid		thiazepinedicarboxylic acids		chebi:35692		formula	
chebi:79517				3-Methoxy-16-octylestra-1,3,5(10)-triene-16beta,17beta-diol		OPESDBSJPSZDIT-PJZCFIFPSA-N	414.62060	CCCCCCCC[C@]1(O)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@H]1O	C27H42O3	InChI=1S/C27H42O3/c1-4-5-6-7-8-9-15-27(29)18-24-23-12-10-19-17-20(30-3)11-13-21(19)22(23)14-16-26(24,2)25(27)28/h11,13,17,22-25,28-29H,4-10,12,14-16,18H2,1-3H3/t22-,23-,24+,25-,26+,27+/m1/s1				kegg	C14994;	;formula	C27H42O3
chebi:108892				1-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		WWNAWZZZIRHUSD-PHVLTXCSSA-N	InChI=1S/C30H35FN4O6S/c1-20-17-35(21(2)19-36)29(37)16-22-15-25(33-30(38)32-24-7-5-4-6-8-24)11-14-27(22)41-28(20)18-34(3)42(39,40)26-12-9-23(31)10-13-26/h4-15,20-21,28,36H,16-19H2,1-3H3,(H2,32,33,38)/t20-,21+,28-/m1/s1	C30H35FN4O6S	598.688	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO		chebi:35358		lincs	LSM-20291;	;formula	C30H35FN4O6S
chebi:59666				colistimethate A(5-)		{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-{[(6R)-6-methyloctanoyl]amino}-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate	BSSIRFLGSWHWDE-NHYGBIDUSA-I	InChI=1S/C58H110N16O28S5/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/p-5/t35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+/m1/s1	CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O	colistimethate A penta-anion	polymyxin E1 methanesulfonate penta-anion	polymyxin E1 methanesulfonate(5-)	1634.87000	colistin A methanesulfonate(5-)	C58H105N16O28S5		chebi:33554		formula	C58H105N16O28S5
chebi:131152				3-[[2-(2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-pyrimidinyl]amino]propanoic acid		C22H23N5O2	C1CN(CCC2=CC=CC=C21)C3=CC(=NC(=N3)C4=CC=CC=N4)NCCC(=O)O	AVZCPICCWKMZDT-UHFFFAOYSA-N	389.451	InChI=1S/C22H23N5O2/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26)				lincs	LSM-42747;	;formula	C22H23N5O2
chebi:110812				2-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		483.601	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3	C27H37N3O5	RZEAXGTWPWCQSI-RNHFSVANSA-N	InChI=1S/C27H37N3O5/c1-19-14-30(15-21-9-7-6-8-10-21)20(2)17-35-24-13-22(28-26(31)18-33-4)11-12-23(24)27(32)29(3)16-25(19)34-5/h6-13,19-20,25H,14-18H2,1-5H3,(H,28,31)/t19-,20+,25+/m1/s1		chebi:24995		lincs	LSM-22256;	;formula	C27H37N3O5
chebi:119628				2-fluoro-N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO	InChI=1S/C29H29FN4O4/c1-19-16-34(20(2)18-35)29(37)24-14-22(9-8-21-10-12-31-13-11-21)15-32-27(24)38-26(19)17-33(3)28(36)23-6-4-5-7-25(23)30/h4-7,10-15,19-20,26,35H,16-18H2,1-3H3/t19-,20-,26-/m1/s1	C29H29FN4O4	WLIQRYRMKDXINK-XMERXJNXSA-N	516.564				lincs	LSM-31074;	;formula	C29H29FN4O4
chebi:85439				trans,trans-2,4-hexadienoyl-CoA		2trans,4trans-hexadienoyl-CoA	(E,E)-2,4-hexadienoyl-coenzyme A	OUDBPEVXTMAWSG-VUJIAKIYSA-N	InChI=1S/C27H42N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h4-7,14-16,20-22,26,37-38H,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b5-4+,7-6+/t16-,20-,21-,22+,26-/m1/s1	861.64500	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,4E)-hexa-2,4-dienoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C\\C=C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(E,E)-2,4-hexadienoyl-CoA	(2E,4E)-hexadienoyl-coenzyme A	trans,trans-2,4-hexadienoyl-coenzyme A	(2E,4E)-hexadienoyl-CoA	C27H42N7O17P3S	2trans,4trans-hexadienoyl-coenzyme A		chebi:61907	chebi:17157		formula	C27H42N7O17P3S
chebi:110189				3-(11,11-dimethyl-8-methylene-4-oxo-5-bicyclo[7.2.0]undecanyl)oxolane-2,5-dione		304.381	HIFLEGNWVFLGLY-UHFFFAOYSA-N	C18H24O4	CC1(CC2C1CCC(=O)C(CCC2=C)C3CC(=O)OC3=O)C	InChI=1S/C18H24O4/c1-10-4-5-11(12-8-16(20)22-17(12)21)15(19)7-6-14-13(10)9-18(14,2)3/h11-14H,1,4-9H2,2-3H3		chebi:35356		lincs	LSM-21635;	;formula	C18H24O4
chebi:86293				3,22-dioxochol-4-en-24-oyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,22-dioxochol-4-en-24-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}	C45H68N7O19P3S	3,22-diketochol-4-en-24-oyl-CoA	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3,22-diketochol-4-en-24-oyl-coenzyme A	1136.04300	MUOUYOUSQGFFIP-GDRSPGQTSA-N	3,22-dioxochol-4-en-24-oyl-coenzyme A	InChI=1S/C45H68N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-30,32,36-38,42,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,27-,28+,29-,30-,32+,36+,37+,38-,42+,44-,45+/m0/s1		chebi:52135		metacyc	CPD-13699;	;formula	C45H68N7O19P3S
chebi:109734				5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)-4-[4-[(2-methylphenyl)methoxy]benzoyl]pyrrolidine-2,3-dione		InChI=1S/C29H27N3O5/c1-20-6-2-3-7-22(20)18-37-23-11-9-21(10-12-23)27(33)25-26(24-8-4-17-36-24)32(29(35)28(25)34)15-5-14-31-16-13-30-19-31/h2-4,6-13,16-17,19,25-26H,5,14-15,18H2,1H3	497.543	HDSNOFDRPPUGLN-UHFFFAOYSA-N	CC1=CC=CC=C1COC2=CC=C(C=C2)C(=O)C3C(N(C(=O)C3=O)CCCN4C=CN=C4)C5=CC=CO5	C29H27N3O5		chebi:76224		lincs	LSM-21162;	;formula	C29H27N3O5
chebi:132122				S-(2-methyl-1-oxobut-3-en-2-yl)glutathione		2-glutathionyl-2-methylbut-3-enal	389.426	KTSZDHMDBQVCIB-WUAMPTBBSA-N	S-(2-formyl-2-methylbut-3-en-2-yl)glutathione	N[C@@H](CCC(=O)N[C@@H](CSC(C=C)(C([H])=O)C)C(=O)NCC(=O)O)C(=O)O	InChI=1S/C15H23N3O7S/c1-3-15(2,8-19)26-7-10(13(23)17-6-12(21)22)18-11(20)5-4-9(16)14(24)25/h3,8-10H,1,4-7,16H2,2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/t9-,10-,15?/m0/s1	L-gamma-glutamyl-S-(2-methyl-1-oxobut-3-en-2-yl)-L-cysteinylglycine	C15H23N3O7S				pmid	10094686;	;formula	C15H23N3O7S;	;metacyc	CPD-19031
chebi:81361				Dehydrozingerone		InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3/b4-3+	192.21120	C11H12O3	COc1cc(\\C=C\\C(C)=O)ccc1O	AFWKBSMFXWNGRE-ONEGZZNKSA-N		chebi:24689		cas	1080-12-2;	;kegg	C17840;	;formula	C11H12O3
chebi:32026				Poloxamer		Poloxamer 188	Lutrol F (TN)	Poloxamer	(C3H6O.C2H4O)n				cas	106392-12-5;	;kegg	D01941;	;formula	(C3H6O.C2H4O)n
chebi:41792				(2S,8S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one		C30H25N3O4	(2S,8S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one	(2S,8R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(2-NAPHTHYLMETHYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE	OMOBIXPIGAIKCC-YZNIXAGQSA-N	InChI=1S/C30H25N3O4/c34-25-14-12-23(13-15-25)27-19-33-28(26(31-27)17-20-6-2-1-3-7-20)32-30(37-36,29(33)35)18-21-10-11-22-8-4-5-9-24(22)16-21/h1-16,19,26,31,34,36H,17-18H2/t26-,30-/m0/s1	[H]OO[C@@]1(N=C2N(C([H])=C(N([H])[C@@]2([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c2c([H])c([H])c(O[H])c([H])c2[H])C1=O)C([H])([H])c1c([H])c([H])c2c([H])c([H])c([H])c([H])c2c1[H]	491.53732		chebi:35924		pdbechem	CZN;	;formula	C30H25N3O4
chebi:7611				nonacosan-10-ol		CPGCVOVWHCWVTP-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCC	C29H60O	424.78610	InChI=1S/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3	nonacosan-10-ol		chebi:24026		cas	2606-50-0;	;beilstein	1727225	1790020;	;pmid	23495163	23576353;	;formula	C29H60O;	;lipid_maps_instance	LMFA05000098
chebi:40727				2-(3-methoxyphenyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide		372.44286	C13H12N2O5S3	[H]N([H])S(=O)(=O)c1sc2c(C([H])=C([H])N(c3c([H])c([H])c([H])c(OC([H])([H])[H])c3[H])S2(=O)=O)c1[H]	FBBLOSCXOZYUSS-UHFFFAOYSA-N	2-(3-methoxyphenyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide	InChI=1S/C13H12N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-8H,1H3,(H2,14,16,17)		chebi:35358		pdbechem	AL6;	;formula	C13H12N2O5S3
chebi:17642		chebi:49821	chebi:25871	chebi:7971	chebi:14745		pentachlorophenol		PCP	pentachlorophenol	2,3,4,5,6-pentachlorophenol	PENTACHLOROPHENOL	C6HCl5O	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	IZUPBVBPLAPZRR-UHFFFAOYSA-N	InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H	Pentachlorophenol	266.33504				wikipedia	Pentachlorophenol;	;um-bbd_compid	c0326;	;lincs	LSM-37108;	;kegg	C02575;	;formula	C6HCl5O;	;cas	87-86-5;	;metacyc	PENTACHLOROPHENOL;	;knapsack	C00007496;	;pmid	23636589	17497895	24123209;	;beilstein	1285380;	;pdbechem	PCI;	;hmdb	HMDB41974;	;gmelin	102794;	;reaxys	1285380
chebi:133456				1-alpha-linolenoyl-sn-glycero-3-phosphocholine		1-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine	1-linolenoyl-sn-glycero-3-phosphocholine	PC(18:3(9Z,12Z,15Z)/0:0)	1-linolenoyl-GPC (18:3)	PC(18:3)	GPC(18:3/0:0)	1-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine	C26H48NO7P	(2R)-2-hydroxy-3-{[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	1-[(9Z,12Z,15Z)-octadec-9,12,15-trienoyl]-sn-glycero-3-phosphocholine	GPC(18:3)	1-18:3-lysoPC	PC(18:3/0:0)	517.637	WKQNRCYKYCKESD-YVHLTTHBSA-N	LysoPC(18:3n3/0:0)	LPC(18:3n3/0:0)	LysoPC(18:3/0:0)	LysoPC(18:3(9Z,12Z,15Z))	Lysophosphatidylcholine(18:3/0:0)	[C@@H](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(COP(OCC[N+](C)(C)C)(=O)[O-])O	LPC(18:3)	InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/b7-6-,10-9-,13-12-/t25-/m1/s1	Lysophosphatidylcholine(18:3)	LPC(18:3/0:0)	LysoPC(18:3)	1-18:3-lysophosphatidylcholine	Lysophosphatidylcholine(18:3n3/0:0)	1-alpha-Linolenoyl-glycero-3-phosphocholine	1-linolenoyl-GPC	1-18:3-LysoPC		chebi:131741		metacyc	CPD-8348;	;hmdb	HMDB10388;	;reaxys	5666717;	;formula	C26H48NO7P;	;lipid_maps_instance	LMGP01050038
chebi:16596		chebi:3977	chebi:14040	chebi:31443	chebi:23432		cyanidin 3-O-rutinoside 5-O-beta-D-glucoside		C33H41O20	InChI=1S/C33H40O20/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37)/p+1/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1	Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	3-[6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-glucopyranosyloxy]-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-yl beta-D-glucopyranoside	757.66610	3-[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy]-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-yl beta-D-glucopyranoside	DFJZNAHUOVEDQB-HWKLKBEVSA-O				cas	62024-14-0	135558-26-8;	;kegg	C12646;	;metacyc	CPD-15002;	;formula	C33H41O20
chebi:79400				Fosfomycin calcium		[Ca++].C[C@@H]1O[C@@H]1P([O-])([O-])=O	InChI=1S/C3H7O4P.Ca/c1-2-3(7-2)8(4,5)6;/h2-3H,1H3,(H2,4,5,6);/q;+2/p-2/t2-,3+;/m0./s1	Calcium phosphomycin	C3H5CaO4P	YMZJBJPWTXJQMR-LJUKVTEVSA-L	176.12100				cas	26016-98-8;	;kegg	D07995	C13964;	;formula	C3H5CaO4P
chebi:30258				trithiocarbonate		CS3(2-)	CS3	108.20870	[S-]C([S-])=S	[CS3](2-)	HIZCIEIDIFGZSS-UHFFFAOYSA-L	InChI=1S/CH2S3/c2-1(3)4/h(H2,2,3,4)/p-2	trisulfidocarbonate(2-)				beilstein	3903578;	;gmelin	164141;	;formula	CS3
chebi:78304				2-nonanol		1-methyl-1-octanol	CCCCCCCC(C)O	Methyl heptyl carbinol	nonan-2-ol	144.25450	InChI=1S/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3	C9H20O	2-hydroxynonane	2-nonyl alcohol	NGDNVOAEIVQRFH-UHFFFAOYSA-N		chebi:35681		wikipedia	2-Nonanol;	;agr	IND44612730	IND44517372;	;hmdb	HMDB33916;	;formula	C9H20O;	;cas	628-99-9;	;reaxys	1719466;	;pmid	24241706	23030770	18004806	24310063	11383159
chebi:109498				2-[(4-methyl-2-oxo-1-benzopyran-7-yl)oxy]-N-(2-pyridinylmethyl)acetamide		324.331	CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)NCC3=CC=CC=N3	C18H16N2O4	LBCYLKQMVUMYRW-UHFFFAOYSA-N	InChI=1S/C18H16N2O4/c1-12-8-18(22)24-16-9-14(5-6-15(12)16)23-11-17(21)20-10-13-4-2-3-7-19-13/h2-9H,10-11H2,1H3,(H,20,21)				lincs	LSM-20896;	;formula	C18H16N2O4
chebi:65848				(-)-epicatechin-5-gallate		[H][C@@]1(Oc2cc(O)cc(OC(=O)c3cc(O)c(O)c(O)c3)c2C[C@H]1O)c1ccc(O)c(O)c1	LVJJFMLUMNSUFN-DYESRHJHSA-N	(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl 3,4,5-trihydroxybenzoate	InChI=1S/C22H18O10/c23-11-6-18-12(8-17(28)21(31-18)9-1-2-13(24)14(25)3-9)19(7-11)32-22(30)10-4-15(26)20(29)16(27)5-10/h1-7,17,21,23-29H,8H2/t17-,21-/m1/s1	442.37230	C22H18O10		chebi:37576		pmid	18977282;	;formula	C22H18O10;	;reaxys	18892308
chebi:9485				Tetrahydroharmine		InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/t8-/m1/s1	COc1ccc2c3CCN[C@H](C)c3[nH]c2c1	216.279	Tetrahydroharmine	ZXLDQJLIBNPEFJ-MRVPVSSYSA-N	C13H16N2O				cas	17019-01-1;	;kegg	C09243;	;knapsack	C00001774;	;formula	C13H16N2O
chebi:123182				1-[2-furanyl(oxo)methyl]-N-[4-[(3-methyl-1-piperidinyl)sulfonyl]phenyl]-4-piperidinecarboxamide		CC1CCCN(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3CCN(CC3)C(=O)C4=CC=CO4	459.560	C23H29N3O5S	IKFHAHSBVMFWKT-UHFFFAOYSA-N	InChI=1S/C23H29N3O5S/c1-17-4-2-12-26(16-17)32(29,30)20-8-6-19(7-9-20)24-22(27)18-10-13-25(14-11-18)23(28)21-5-3-15-31-21/h3,5-9,15,17-18H,2,4,10-14,16H2,1H3,(H,24,27)		chebi:35358		lincs	LSM-34624;	;formula	C23H29N3O5S
chebi:27664		chebi:19670	chebi:1181		2-oxocyclohexane-1-carbonyl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1=O	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxocyclohexane-1-carbonyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}	2-ketocyclohexanecarbonyl-CoA	2-ketocyclohexane-1-carbonyl-coenzyme A	2-oxocyclohexanecarbonyl-CoA	2-oxocyclohexanecarboxyl-CoA	891.67262	2-Oxocyclohexane-1-carbonyl-CoA	2-Ketocyclohexane-1-carboxyl-CoA	InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-15,17,20-22,26,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t15?,17-,20-,21-,22+,26-/m1/s1	BGLNPJARTQOCKR-OXXAVVHVSA-N	2-oxocyclohexane-1-carboxyl-CoA	2-Ketocyclohexane-1-carbonyl-CoA	2-oxocyclohexane-1-carbonyl-coenzyme A	C28H44N7O18P3S	2-oxocyclohexanecarboxyl-coenzyme A	2-ketocyclohexanecarboxyl-CoA		chebi:15489		um-bbd_compid	c0217;	;kegg	C09813;	;formula	C28H44N7O18P3S
chebi:86241				1-[(1Z)-octadecenyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine		1-(1-enyl-stearoyl)-2-oleoyl-GPC	1-(1-enyl-stearoyl)-2-oleoyl-GPC (P-18:0/18:1)	DSWOVBIRJNAJAF-NVJOKYTBSA-N	PC(P-18:0/18:1(9Z))	772.132	C(CCCCCCC/C=C\\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])CO/C=C\\CCCCCCCCCCCCCCCC	(2R)-2-{[(9Z)-octadec-9-enoyl]oxy}-3-{[(1Z)-octadec-1-en-1-yl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphocholine	InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3/b23-21-,39-36-/t43-/m1/s1	GPC(P-18:0/18:1)	C44H86NO7P	1-(1-Enyl-stearoyl)-2-oleoyl-sn-glycero-3-phosphocholine		chebi:77286		hmdb	HMDB11243;	;formula	C44H86NO7P;	;lipid_maps_instance	LMGP01030013
chebi:51695				(E)-4-aminopent-3-en-2-one		(3E)-4-aminopent-3-en-2-one	C5H9NO	OSLAYKKXCYSJSF-ONEGZZNKSA-N	CC(=O)\\C=C(/C)N	99.13110	InChI=1S/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3/b4-3+		chebi:51692		beilstein	2322290;	;formula	C5H9NO
chebi:112283				N-(5-tert-butyl-3-isoxazolyl)-3-nitrobenzamide		CC(C)(C)C1=CC(=NO1)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-]	289.287	WQPXBACBBSRAAI-UHFFFAOYSA-N	InChI=1S/C14H15N3O4/c1-14(2,3)11-8-12(16-21-11)15-13(18)9-5-4-6-10(7-9)17(19)20/h4-8H,1-3H3,(H,15,16,18)	C14H15N3O4				lincs	LSM-23695;	;formula	C14H15N3O4
chebi:108179				N-(2-hydroxy-5-nitrophenyl)-3-nitrobenzamide		OQTYOPJBECVUEO-UHFFFAOYSA-N	303.228	C13H9N3O6	InChI=1S/C13H9N3O6/c17-12-5-4-10(16(21)22)7-11(12)14-13(18)8-2-1-3-9(6-8)15(19)20/h1-7,17H,(H,14,18)	C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])O		chebi:22702		lincs	LSM-19556;	;formula	C13H9N3O6
chebi:99240				2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]-N-(4-phenylphenyl)acetamide		459.538	C1C[C@H]([C@@H](O[C@H]1CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3)CO)NC(=O)CC4=CN=CC=C4	C27H29N3O4	InChI=1S/C27H29N3O4/c31-18-25-24(30-26(32)15-19-5-4-14-28-17-19)13-12-23(34-25)16-27(33)29-22-10-8-21(9-11-22)20-6-2-1-3-7-20/h1-11,14,17,23-25,31H,12-13,15-16,18H2,(H,29,33)(H,30,32)/t23-,24-,25+/m1/s1	JZSLTRUJUOZFGD-SDHSZQHLSA-N				lincs	LSM-10619;	;formula	C27H29N3O4
chebi:87562				(3S)-3-hydroxyicosanoyl-CoA(4-)		(3S)-3-hydroxyicosanoyl-coenzyme A(4-)	(3S)-3-hydroxyeicosanoyl-CoA(4-)	C41H70N7O18P3S	(3S)-hydroxyeicosanoyl-CoA	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/t29-,30+,34+,35+,36-,40+/m0/s1	(3S)-3-hydroxyeicosanoyl-coenzyme A(4-)	KNSVYMFEJLUJST-JKRKJKJSSA-J	1074.020		chebi:71455		formula	C41H70N7O18P3S
chebi:4811				epoxiconazole		329.75600	(2RS,3SR)-1-[3-(2-chlorophenyl)-2,3-epoxy-2-(4-fluorophenyl)propyl]-1H-1,2,4-triazole	C17H13ClFN3O	rac-1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole	rel-1-[[(2R,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)-2-oxiranyl]methyl]-1H-1,2,4-triazole				wikipedia	Epoxiconazole;	;pesticides	epoxiconazole;	;kegg	C11229;	;formula	C17H13ClFN3O;	;cas	133855-98-8;	;pmid	24364671	24274332	24550150;	;reaxys	8150613
chebi:61993				maltotriose		OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O	alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glc	D-maltotriose	Amylotriose	RXVWSYJTUUKTEA-CGQAXDJHSA-N	InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1	alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose	504.43710	C18H32O16				cas	1109-28-0;	;pdbechem	MLR;	;kegg	C01835;	;reaxys	100354;	;formula	C18H32O16
chebi:110044				N-[[(2S,3R)-8-(3-cyclopentylprop-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-thiophenesulfonamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CS4)[C@@H](C)CO	VAEQCBKICRQYMW-JXALWOEJSA-N	545.717	C27H35N3O5S2	InChI=1S/C27H35N3O5S2/c1-19-16-30(20(2)18-31)27(32)23-14-22(11-6-10-21-8-4-5-9-21)15-28-26(23)35-24(19)17-29(3)37(33,34)25-12-7-13-36-25/h7,12-15,19-21,24,31H,4-5,8-10,16-18H2,1-3H3/t19-,20+,24-/m1/s1		chebi:35618		lincs	LSM-21471;	;formula	C27H35N3O5S2
chebi:38929				2-methoxy-1,3,5-triazine		InChI=1S/C4H5N3O/c1-8-4-6-2-5-3-7-4/h2-3H,1H3	COc1ncncn1	2-methoxy-1,3,5-triazine	NCMONXLWVRSCBP-UHFFFAOYSA-N	C4H5N3O	111.10212		chebi:38177		beilstein	113090;	;formula	C4H5N3O
chebi:122527				(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-14-(1-oxopropylamino)-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		462.583	CCCNC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@H]1C)C)OC)C	WYILBQVQDSLHTR-FVJLSDCUSA-N	InChI=1S/C24H38N4O5/c1-7-11-25-24(31)28-13-16(3)21(32-6)14-27(5)23(30)19-10-9-18(26-22(29)8-2)12-20(19)33-15-17(28)4/h9-10,12,16-17,21H,7-8,11,13-15H2,1-6H3,(H,25,31)(H,26,29)/t16-,17+,21-/m0/s1	C24H38N4O5		chebi:24995		lincs	LSM-33970;	;formula	C24H38N4O5
chebi:81058				Clavamycin F		LSRMHWSOHWFVGB-PELMRAPFSA-N	C15H24N4O7	372.37370	CC(=O)NCCC[C@H](N)C(=O)N[C@@H](C(O)[C@H]1CN2[C@H](CC2=O)O1)C(O)=O	InChI=1S/C15H24N4O7/c1-7(20)17-4-2-3-8(16)14(23)18-12(15(24)25)13(22)9-6-19-10(21)5-11(19)26-9/h8-9,11-13,22H,2-6,16H2,1H3,(H,17,20)(H,18,23)(H,24,25)/t8-,9+,11-,12-,13?/m0/s1		chebi:16670		kegg	C17395;	;formula	C15H24N4O7
chebi:66110				jaspamide G		723.65300	SBOUVKPLPSBCNP-LYDSZSQBSA-N	InChI=1S/C36H43BrN4O7/c1-20-14-22(3)48-32(44)18-30(25-10-12-26(43)13-11-25)40-35(46)31(17-28-27-8-6-7-9-29(27)39-33(28)37)41(5)36(47)23(4)38-34(45)21(2)16-24(15-20)19-42/h6-13,15,19-23,30-31,39,43H,14,16-18H2,1-5H3,(H,38,45)(H,40,46)/b24-15+/t20-,21+,22+,23+,30-,31-/m1/s1	C[C@H]1C[C@@H](C)\\C=C(/C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1)C=O	C36H43BrN4O7	(4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-2,6,9,12-tetraoxo-1-oxa-5,8,11-triazacyclononadec-15-ene-15-carbaldehyde		chebi:35213	chebi:17478		chemspider	23076431;	;reaxys	11016308;	;formula	C36H43BrN4O7
chebi:28301		chebi:10608	chebi:25616		o-Benzosemiquinone		o-benzosemiquinone	C6H6O2	109.103	o-Benzosemiquinone	[O]c1ccccc1O	2-Hydroxyphenoxy radical				kegg	C05060;	;formula	C6H6O2
chebi:30846				3-furoic acid		InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)	3-furoic acid	3-carboxyfuran	furan-3-carboxylic acid	IHCCAYCGZOLTEU-UHFFFAOYSA-N	3-furancarboxylic acid	C5H4O3	OC(=O)c1ccoc1	112.08346		chebi:36055		cas	488-93-7;	;hmdb	HMDB00444;	;formula	C5H4O3;	;gmelin	675135;	;beilstein	108638;	;pmid	2338430;	;reaxys	108638
chebi:40133		chebi:281755	chebi:40062	chebi:40127	chebi:45436		(-)-rolipram		InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1	275.34280	(R)-rolipram	HJORMJIFDVBMOB-LBPRGKRZSA-N	(R)-4-(3-Cyclopentyloxy-4-methoxy-phenyl)-pyrrolidin-2-one	(4R)-4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one	(R)-(-)-rolipram	ROLIPRAM	C16H21NO3	[H][C@]1(CNC(=O)C1)c1ccc(OC)c(OC2CCCC2)c1		chebi:104872		beilstein	5442919;	;lincs	LSM-25638;	;pdbechem	ROL;	;formula	C16H21NO3	275.34280
chebi:95512				N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide		583.722	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@H](C)CO	GOIFBKSVWMRRGJ-SXDGJLEOSA-N	InChI=1S/C29H33N3O6S2/c1-21-5-10-26(11-6-21)39(34,35)31(4)19-28-22(2)18-32(23(3)20-33)40(36,37)29-12-9-25(17-27(29)38-28)8-7-24-13-15-30-16-14-24/h5-6,9-17,22-23,28,33H,18-20H2,1-4H3/t22-,23+,28+/m0/s1	C29H33N3O6S2		chebi:35358		lincs	LSM-6891;	;formula	C29H33N3O6S2
chebi:25281				methylbenzyl alcohol		methylbenzyl alcohols		chebi:22743		formula	
chebi:64869				1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate		C20H38O8PR	[H][C@@](COC([*])=O)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCC	1-acyl-2-palmitoyl-sn-glycero-3-phosphate		chebi:29089		formula	C20H38O8PR
chebi:74507				Ins-1-P-Cer B/B'(1-)		O[C@H]([*])[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O	IPC-B/B'(1-)	C10H17NO11PR2	inositol-P-ceramide B/B'(1-)		chebi:64916		formula	C10H17NO11PR2
chebi:22072				S-selenyl-L-cysteine		2-amino-3-selanylsulfanylpropanoic acid	2-amino-3-hydroselenylsulfidopropanoic acid	(R)-2-amino-3-hydroselenosulfidopropanoic acid	S-selenyl-L-cysteine	S-selanylcysteine	2-amino-3-hydroselenylthiopropanoic acid		chebi:47910		formula	
chebi:94889				N-[(3S,9R,10R)-9-[[[anilino(oxo)methyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C36H52N4O6	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4	636.823	LCGKYSOTAAWDQI-XJVVAVADSA-N	InChI=1S/C36H52N4O6/c1-25-22-40(26(2)24-41)35(43)31-21-30(37-34(42)28-14-7-5-8-15-28)18-19-32(31)46-27(3)13-11-12-20-45-33(25)23-39(4)36(44)38-29-16-9-6-10-17-29/h6,9-10,16-19,21,25-28,33,41H,5,7-8,11-15,20,22-24H2,1-4H3,(H,37,42)(H,38,44)/t25-,26+,27+,33+/m1/s1		chebi:24995		lincs	LSM-6108;	;formula	C36H52N4O6
chebi:21386				bis(molybdopterin guanine dinucleotide)(L-selenocysteinato)molybdenum		bis[8-amino-1a,2,4a,5,6,7,10-heptahydro-2-(trihydrogen diphosphate 5'-ester with guanosine)methyl-6-oxo-3,4-dimercapto-pteridino[6,7-5,6]pyranoato-S3,S4]-selenocysteinyl-Se-molybdenum	formate dehydrogenase selenocysteine molybdenum cofactor	2-amino-5,6-dimercapto-7-methyl-3,7,8a,9-tetrahydro-8-oxa-1,3,9,10-tetraazaanthracen-4-one guanosine dinucleotide	L-selenocysteinyl molybdenum bis(molybdopterin guanine dinucleotide)	L-selenocysteinyl molybdopterin guanine dinucleotide		chebi:37146		resid	AA0248
chebi:86007				bohemine		CC(C)n1cnc2c(NCc3ccccc3)nc(NCCCO)nc12	2-[(3-hydroxypropyl)amino]-6-benzylamino-9-isopropylpurine	InChI=1S/C18H24N6O/c1-13(2)24-12-21-15-16(20-11-14-7-4-3-5-8-14)22-18(23-17(15)24)19-9-6-10-25/h3-5,7-8,12-13,25H,6,9-11H2,1-2H3,(H2,19,20,22,23)	OPQGFIAVPSXOBO-UHFFFAOYSA-N	3-{[6-(benzylamino)-9-isopropyl-9H-purin-2-yl]amino}propan-1-ol	340.42280	3-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}propan-1-ol	C18H24N6O				pmid	19003322	22250642	24675180	11181503	12667701	12487731	26024233;	;formula	C18H24N6O;	;reaxys	8716256
chebi:125189				(3S,3'S,4'R,6'S,8'R,8'aR)-8'-[1-azocanyl(oxo)methyl]-6'-[2-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione		C51H49N3O7	COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)NC(=O)[C@@]34[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC=CC=C6OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N9CCCCCCC9	GVBLZGZNVFMXFB-RVKOZMQOSA-N	815.953	InChI=1S/C51H49N3O7/c1-59-38-26-23-34(24-27-38)21-22-35-25-28-41-40(33-35)51(50(58)52-41)43(48(56)53-29-13-3-2-4-14-30-53)45-49(57)61-46(37-17-9-6-10-18-37)44(36-15-7-5-8-16-36)54(45)47(51)39-19-11-12-20-42(39)60-32-31-55/h5-12,15-20,23-28,33,43-47,55H,2-4,13-14,29-32H2,1H3,(H,52,58)/t43-,44-,45-,46+,47+,51-/m1/s1				lincs	LSM-36655;	;formula	C51H49N3O7
chebi:96484				(2R)-4-[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-3-butyn-2-ol		562.722	C32H38N2O5S	AXBJPSYRCLUHNL-UMDYSXRGSA-N	InChI=1S/C32H38N2O5S/c1-23-19-34(24(2)22-35)40(37,38)32-17-14-26(11-10-25(3)36)18-30(32)39-31(23)21-33(4)20-27-12-15-29(16-13-27)28-8-6-5-7-9-28/h5-9,12-18,23-25,31,35-36H,19-22H2,1-4H3/t23-,24+,25+,31-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@@H](C)O)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO				lincs	LSM-7863;	;formula	C32H38N2O5S
chebi:50210				7-methyl-GTP		7-methylguanosine triphosphate	C11H18N5O14P3	7-methylguanosine 5'-(trihydrogen triphosphate)	C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	7-methylguanosine 5'-triphosphate	DKVRNHPCAOHRSI-KQYNXXCUSA-N	m(7)GTP	537.20720	InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/t4-,6-,7-,10-/m1/s1		chebi:37121		cas	26554-26-7;	;beilstein	4083086;	;formula	C11H18N5O14P3
chebi:92946				4-[[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-3-thiazolidinyl]-1-oxobutyl]amino]benzoic acid		466.576	C24H22N2O4S2	MZEGQCZARRMPMR-UHFFFAOYSA-N	CC(=CC1=CC=CC=C1)C=C2C(=O)N(C(=S)S2)CCCC(=O)NC3=CC=C(C=C3)C(=O)O	InChI=1S/C24H22N2O4S2/c1-16(14-17-6-3-2-4-7-17)15-20-22(28)26(24(31)32-20)13-5-8-21(27)25-19-11-9-18(10-12-19)23(29)30/h2-4,6-7,9-12,14-15H,5,8,13H2,1H3,(H,25,27)(H,29,30)		chebi:48470		lincs	LSM-3200;	;formula	C24H22N2O4S2
chebi:29382				ozonide		ozonide	O3	InChI=1S/HO3/c1-3-2/h1H/p-1	Ozone anion	WURFKUQACINBSI-UHFFFAOYSA-M	trioxidanidyl	trioxide(.1-)	[O3](.-)	47.99820	[O]O[O-]	O3(.-)		chebi:33265		cas	12596-80-4;	;gmelin	25183;	;formula	O3
chebi:71667				2,3,4-saturated fatty acid		C4H7O2R	2,3,4-saturated fatty acids	OC(=O)CCC[*]		chebi:35366		metacyc	CPD66-39;	;formula	C4H7O2R
chebi:35935				pent-4-enoate		C5H7O2	4-pentenoate	pent-4-enoate	[O-]C(=O)CCC=C	Allylacetat	InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)/p-1	99.10788	allylacetate	HVAMZGADVCBITI-UHFFFAOYSA-M		chebi:36030		beilstein	3536584;	;pmid	1493592;	;formula	C5H7O2;	;reaxys	3536584
chebi:114273				N-[(3-nitrophenyl)methylideneamino]-2-benzo[e]benzofurancarboxamide		InChI=1S/C20H13N3O4/c24-20(22-21-12-13-4-3-6-15(10-13)23(25)26)19-11-17-16-7-2-1-5-14(16)8-9-18(17)27-19/h1-12H,(H,22,24)	C20H13N3O4	HSDFDMSYAUCFSY-UHFFFAOYSA-N	C1=CC=C2C(=C1)C=CC3=C2C=C(O3)C(=O)NN=CC4=CC(=CC=C4)[N+](=O)[O-]	359.336				lincs	LSM-25733;	;formula	C20H13N3O4
chebi:120629				2-[5-(2-aminophenyl)-2-tetrazolyl]-1-[4-(4-methoxyphenyl)-1-piperazinyl]ethanone		393.443	KBMZEMFXGFQYSX-UHFFFAOYSA-N	C20H23N7O2	COC1=CC=C(C=C1)N2CCN(CC2)C(=O)CN3N=C(N=N3)C4=CC=CC=C4N	InChI=1S/C20H23N7O2/c1-29-16-8-6-15(7-9-16)25-10-12-26(13-11-25)19(28)14-27-23-20(22-24-27)17-4-2-3-5-18(17)21/h2-9H,10-14,21H2,1H3				lincs	LSM-32071;	;formula	C20H23N7O2
chebi:124471				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide		IQQRIWPPTLHHIL-KZNAEPCWSA-N	InChI=1S/C20H26N2O5/c23-14-18-17(21-19(24)12-15-4-2-1-3-5-15)7-6-16(27-18)13-20(25)22-8-10-26-11-9-22/h1-7,16-18,23H,8-14H2,(H,21,24)/t16-,17-,18-/m1/s1	C20H26N2O5	C1COCCN1C(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=C3	374.432		chebi:22160		lincs	LSM-35913;	;formula	C20H26N2O5
chebi:76100				1-O-[6-O-(4-pyridylcarbamoyl)-alpha-D-galactopyranosyl]-N-hexacosanoylphytosphingosine		978.43110	InChI=1S/C56H103N3O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-50(61)59-47(51(62)48(60)38-36-34-32-30-28-16-14-12-10-8-6-4-2)44-67-55-54(65)53(64)52(63)49(69-55)45-68-56(66)58-46-40-42-57-43-41-46/h40-43,47-49,51-55,60,62-65H,3-39,44-45H2,1-2H3,(H,59,61)(H,57,58,66)/t47-,48+,49+,51-,52-,53-,54+,55-/m0/s1	alpha-GalCer-6"-(4-pyridyl)carbamate	GONJMTFPPNECAU-VEDNRHISSA-N	alpha-GalCer-6"-(pyridin-4-yl)carbamate	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)Nc2ccncc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	N-{(2S,3S,4R)-3,4-dihydroxy-1-[6-O-(pyridin-4-ylcarbamoyl)-alpha-D-galactopyranosyloxy]octadecan-2-yl}hexacosanamide	C56H103N3O10	PyrC-alpha-GalCer		chebi:59389		pdbechem	1LA;	;pmid	23960235;	;formula	C56H103N3O10
chebi:84361				5-epi-valiolone		OC[C@]1(O)CC(=O)[C@H](O)[C@@H](O)[C@@H]1O	(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexanone	JCZFNXYQGNLHDQ-BNHYGAARSA-N	5-epi-valiolone	C7H12O6	192.16660	InChI=1S/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5+,6-,7+/m0/s1		chebi:36132		reaxys	21452825;	;pmid	19101977	11463258;	;formula	C7H12O6;	;metacyc	CPD-9664
chebi:100069				LSM-11448		VSJWYLDRVGFTPJ-JFJDKTSWSA-N	InChI=1S/C25H24FN3O3/c26-17-8-4-7-16(11-17)18-9-10-21-23-22(24(31)27-12-15-5-2-1-3-6-15)19(14-30)20(28-23)13-29(21)25(18)32/h1-11,19-20,22-23,28,30H,12-14H2,(H,27,31)/t19-,20-,22+,23+/m0/s1	C1[C@H]2[C@@H]([C@H]([C@H](N2)C3=CC=C(C(=O)N31)C4=CC(=CC=C4)F)C(=O)NCC5=CC=CC=C5)CO	C25H24FN3O3	433.476				lincs	LSM-11448;	;formula	C25H24FN3O3
chebi:99846				LSM-11225		InChI=1S/C27H32N2O5S2/c1-19-15-29(20(2)17-30)27(31)24-12-7-6-11-23(24)22-10-5-4-9-21(22)18-34-25(19)16-28(3)36(32,33)26-13-8-14-35-26/h4-14,19-20,25,30H,15-18H2,1-3H3/t19-,20+,25+/m0/s1	YEGLVGBFCXLPBD-WZOHSFFVSA-N	C27H32N2O5S2	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CS4)[C@H](C)CO	528.687				lincs	LSM-11225;	;formula	C27H32N2O5S2
chebi:97121				(2R,3S,4R)-1-[1,3-benzodioxol-5-yl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		C19H16N2O4	C1OC2=C(O1)C=C(C=C2)C(=O)N3[C@H]([C@H]([C@@H]3C#N)C4=CC=CC=C4)CO	InChI=1S/C19H16N2O4/c20-9-14-18(12-4-2-1-3-5-12)15(10-22)21(14)19(23)13-6-7-16-17(8-13)25-11-24-16/h1-8,14-15,18,22H,10-11H2/t14-,15-,18-/m0/s1	336.342	NUSFKYNBTAYYBW-MPGHIAIKSA-N				lincs	LSM-8500;	;formula	C19H16N2O4
chebi:62811				heme d cis-diol		haem d cis-diol	InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(44,12-11-32(41)42)33(6,43)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,43-44H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/t33-,34+;/m0./s1	650.50200	ferroheme d	C34H34FeN4O6	GFRHEDKPMCXPFU-XCVPDAMTSA-L	Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC(O)=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@](O)(CCC(O)=O)[C@@]3(C)O	heme d	ferroheme d cis-diol	{3,3'-[(2RS,3SR)-7,12-diethenyl-2,3-dihydroxy-3,8,13,17-tetramethyl-2,3-dihydroporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(2-)}iron		chebi:35692	chebi:26878		metacyc	HEME_D;	;formula	C34H34FeN4O6;	;pmid	7663946	8621527
chebi:111281				1-[3-[(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)amino]propyl]-2-pyrrolidinone		InChI=1S/C18H21N5O/c1-12-5-6-14-13(10-12)16-17(22-14)18(21-11-20-16)19-7-3-9-23-8-2-4-15(23)24/h5-6,10-11,22H,2-4,7-9H2,1H3,(H,19,20,21)	323.393	C18H21N5O	OOVANMUGXMIRNE-UHFFFAOYSA-N	CC1=CC2=C(C=C1)NC3=C2N=CN=C3NCCCN4CCCC4=O				lincs	LSM-22737;	;formula	C18H21N5O
chebi:11955				4-amino-3-hydroxybutanoate		NCC(O)CC([O-])=O	C4H8NO3	118.11126	InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/p-1	4-Amino-3-hydroxybutanoate	YQGDEPYYFWUPGO-UHFFFAOYSA-M		chebi:71666	chebi:36059		cas	352-21-6;	;kegg	C03678;	;formula	C4H8NO3
chebi:106590				1-cyclohexyl-3-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	LAJHXMOWUUWHRC-KYTVRQNUSA-N	500.674	InChI=1S/C28H44N4O4/c1-19-15-32(16-21-10-11-21)20(2)18-36-25-13-12-23(30-28(34)29-22-8-6-5-7-9-22)14-24(25)27(33)31(3)17-26(19)35-4/h12-14,19-22,26H,5-11,15-18H2,1-4H3,(H2,29,30,34)/t19-,20-,26+/m1/s1	C28H44N4O4		chebi:24995		lincs	LSM-17948;	;formula	C28H44N4O4
chebi:27997		chebi:23903	chebi:42209	chebi:10546		elaidic acid		9-OCTADECENOIC ACID	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+	Acide elaidique	trans-Oleic acid	(9E)-octadec-9-enoic acid	ZQPPMHVWECSIRJ-MDZDMXLPSA-N	9-trans-Octadecenoic acid	trans-D9-Octadecenoic acid	trans-Elaidic acid	trans-9-Octadecenoic acid	trans-Delta(9)-octadecenoic acid	C18H34O2	CCCCCCCC\\C=C\\CCCCCCCC(O)=O	282.46140	(9E)-Octadecenoic acid	Elaidic acid	9-Octadecenoic acid, (E)-	D9-trans-Octadecenoic acid	Elaidinsaeure	Elaidinsaure	(E)-Oleic acid		chebi:36021		wikipedia	Elaidic_acid;	;cas	112-79-8;	;pdbechem	ELA;	;kegg	C01712;	;hmdb	HMDB00573;	;formula	C18H34O2;	;gmelin	171874;	;lipid_maps_instance	LMFA01030073;	;beilstein	1726543;	;pmid	24800387	8018112	881948	23601386	10342226;	;reaxys	1726543
chebi:5846				IACI		IACI	598.436	CC[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2c(NC(=O)c3cc([125I])c(cc3O)N=[N+]=[N-])cccc12	InChI=1S/C26H27IN6O3/c1-2-14-13-33-9-7-15(14)10-22(33)25(35)17-6-8-29-24-16(17)4-3-5-20(24)30-26(36)18-11-19(27)21(31-32-28)12-23(18)34/h3-6,8,11-12,14-15,22,25,34-35H,2,7,9-10,13H2,1H3,(H,30,36)/t14-,15?,22-,25+/m0/s1/i27-2	N-(Hydrocinchonidin-8'-yl)-4-azido-2-hydroxybenzamide	C26H27IN6O3	VWFWJPJMAFRNET-MQWMPURMSA-N				kegg	C11600;	;formula	C26H27IN6O3
chebi:109816				7-(5-chloro-2-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one		409.866	CQWHSRNYGGHZSM-UHFFFAOYSA-N	InChI=1S/C22H20ClN3O3/c1-28-16-8-5-14(6-9-16)13-26-21(20-17(22(26)27)4-3-11-24-20)25-18-12-15(23)7-10-19(18)29-2/h3-12,21,25H,13H2,1-2H3	C22H20ClN3O3	COC1=CC=C(C=C1)CN2C(C3=C(C2=O)C=CC=N3)NC4=C(C=CC(=C4)Cl)OC				lincs	LSM-21244;	;formula	C22H20ClN3O3
chebi:126208				N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		InChI=1S/C28H37N3O5S/c1-20-17-31(21(2)19-32)37(34,35)27-12-11-24(23-9-5-4-6-10-23)15-25(27)36-26(20)18-30(3)28(33)14-22-8-7-13-29-16-22/h7-9,11-13,15-16,20-21,26,32H,4-6,10,14,17-19H2,1-3H3/t20-,21+,26+/m1/s1	527.678	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@@H](C)CO	INVIOEDNEQSFGP-SWYRRKHMSA-N	C28H37N3O5S		chebi:35618		lincs	LSM-37775;	;formula	C28H37N3O5S
chebi:106642				N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		445.596	C25H39N3O4	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C25H39N3O4/c1-17-14-27(3)18(2)16-32-22-13-20(26-24(29)19-9-7-6-8-10-19)11-12-21(22)25(30)28(4)15-23(17)31-5/h11-13,17-19,23H,6-10,14-16H2,1-5H3,(H,26,29)/t17-,18-,23+/m0/s1	VAJTWMVZCANAHM-IUKKYPGJSA-N		chebi:24995		lincs	LSM-18000;	;formula	C25H39N3O4
chebi:22961				butenoyl-CoA		butenoyl-CoAs		chebi:15469		
chebi:72033				N-(2-hydroxytricontanoyl)icosasphinganine		N-[(2S,3R)-1,3-dihydroxyicosan-2-yl]-2-hydroxytriacontanamide	N-(2-hydroxytricontanoyl)eicosasphinganine	DHC-B' 20:0/30:0	InChI=1S/C50H101NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-49(54)50(55)51-47(46-52)48(53)44-42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h47-49,52-54H,3-46H2,1-2H3,(H,51,55)/t47-,48+,49?/m0/s1	780.34120	C50H101NO4	FYTAROMSFTVRCV-PSBWKKGZSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC	Cer(d20:0/30:0(2OH))		chebi:71984		formula	C50H101NO4
chebi:103938				1-(2,6-dimethyl-4-morpholinyl)-3-(4-propan-2-ylphenoxy)-2-propanol		C18H29NO3	CC1CN(CC(O1)C)CC(COC2=CC=C(C=C2)C(C)C)O	307.428	InChI=1S/C18H29NO3/c1-13(2)16-5-7-18(8-6-16)21-12-17(20)11-19-9-14(3)22-15(4)10-19/h5-8,13-15,17,20H,9-12H2,1-4H3	QNIGLMISXJYUPM-UHFFFAOYSA-N				lincs	LSM-15291;	;formula	C18H29NO3
chebi:112811				1-methyl-4-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-5-pyrrolo[3,2-b]pyrrolecarboxylic acid ethyl ester		C22H26N4O3	IVJLCDDHHVISLL-UHFFFAOYSA-N	CCOC(=O)C1=CC2=C(N1CC(=O)N3CCN(CC3)C4=CC=CC=C4)C=CN2C	InChI=1S/C22H26N4O3/c1-3-29-22(28)20-15-19-18(9-10-23(19)2)26(20)16-21(27)25-13-11-24(12-14-25)17-7-5-4-6-8-17/h4-10,15H,3,11-14,16H2,1-2H3	394.468				lincs	LSM-24221;	;formula	C22H26N4O3
chebi:24750				5'-hydroxystreptomycin		Reticulin	597.57350	CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](CO)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N	InChI=1S/C21H39N7O13/c1-26-9-13(35)10(32)5(2-29)38-17(9)41-16-18(39-6(3-30)21(16,37)4-31)40-15-8(28-20(24)25)11(33)7(27-19(22)23)12(34)14(15)36/h4-18,26,29-30,32-37H,2-3H2,1H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1	Hydroxystreptomycin	1,1'-[(1R,2R,3S,4R,5R,6S)-4-({2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine	OFNXOACBUMGOPC-HZYVHMACSA-N	Streptomycin C	C21H39N7O13				cas	6835-00-3;	;kegg	C17571;	;reaxys	75222;	;formula	C21H39N7O13
chebi:122870				2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		LRUFLDYNMXBWAO-HQHYIBOGSA-N	321.369	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)OC	InChI=1S/C17H23NO5/c1-18(2)10-4-5-14-12(6-10)13-7-11(8-16(20)21-3)22-15(9-19)17(13)23-14/h4-6,11,13,15,17,19H,7-9H2,1-3H3/t11-,13+,15-,17-/m1/s1	C17H23NO5				lincs	LSM-34313;	;formula	C17H23NO5
chebi:110944				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		593.781	IKHNOPCXKIAMPI-IQXSCUCBSA-N	C29H47N5O6S	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H](CCCCO1)C)[C@H](C)CO)C	InChI=1S/C29H47N5O6S/c1-7-13-32(5)17-27-21(2)16-34(22(3)19-35)29(36)25-15-24(31-41(37,38)28-18-33(6)20-30-28)11-12-26(25)40-23(4)10-8-9-14-39-27/h11-12,15,18,20-23,27,31,35H,7-10,13-14,16-17,19H2,1-6H3/t21-,22-,23+,27-/m1/s1		chebi:24995		lincs	LSM-22388;	;formula	C29H47N5O6S
chebi:87619				alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-Glcp		BWTHLLLJOUTXQZ-AQXRFYPJSA-N	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(->3)-N-acetyl-beta-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-D-glucose	C57H95N3O43	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	Neu5Aca2-6Galb1-4GlcNAcb1-6(Fuca1-2Galb1-3GlcNAcb1-3)Galb1-4Glc	alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)]-beta-D-Gal-(1->4)-D-Glc	InChI=1S/C57H95N3O43/c1-13-28(71)35(78)40(83)52(91-13)102-48-37(80)30(73)19(7-62)94-55(48)100-45-27(60-16(4)68)51(93-20(8-63)32(45)75)101-47-33(76)23(96-54(42(47)85)99-44-21(9-64)92-49(86)39(82)38(44)81)11-89-50-26(59-15(3)67)34(77)43(22(10-65)95-50)98-53-41(84)36(79)31(74)24(97-53)12-90-57(56(87)88)5-17(69)25(58-14(2)66)46(103-57)29(72)18(70)6-61/h13,17-55,61-65,69-86H,5-12H2,1-4H3,(H,58,66)(H,59,67)(H,60,68)(H,87,88)/t13-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32+,33-,34+,35+,36-,37-,38+,39+,40-,41+,42+,43+,44+,45+,46+,47-,48+,49?,50+,51-,52-,53-,54-,55-,57+/m0/s1	1510.35850				pmid	25568069;	;formula	C57H95N3O43
chebi:67494				5,7,3',5'-tetrahydroxyflavanone		InChI=1S/C15H12O6/c16-8-1-7(2-9(17)3-8)13-6-12(20)15-11(19)4-10(18)5-14(15)21-13/h1-5,13,16-19H,6H2	AYHOUUNTAVCXBN-UHFFFAOYSA-N	Oc1cc(O)cc(c1)C1CC(=O)c2c(O)cc(O)cc2O1	288.25220	2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-1-benzopyran-4-one	C15H12O6		chebi:38742		reaxys	7489507;	;formula	C15H12O6;	;pmid	21504148
chebi:59446				1-O-(alpha-D-galactopyranosyl)-N-tetracosanylphytosphingosine		N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]tetracosanamide	C48H95NO9	(2S,3S,4R)-1-O-(alpha-D-galactosyl)-N-tetracosanoyl-2-amino-1,3,4-octadecanetriol	Galalpha-Cer(t18:0/24:0)	830.26920	alpha-GalCer (C24)	VYJPNEVPFQSTHX-VFUVZCRHSA-N	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	InChI=1S/C48H95NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(52)49-40(39-57-48-47(56)46(55)45(54)42(38-50)58-48)44(53)41(51)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h40-42,44-48,50-51,53-56H,3-39H2,1-2H3,(H,49,52)/t40-,41+,42+,44-,45-,46-,47+,48-/m0/s1		chebi:59389		beilstein	7326245;	;pmid	14551186	21376639;	;formula	C48H95NO9;	;reaxys	7326245
chebi:75666				(+)-gallocatechin-(4alpha->8)-(-)-epicatechin		O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	ZYDDITZPGFXQSD-QKFRQTJPSA-N	594.51960	(2R,2'R,3S,3'R,4S)-2'-(3,4-dihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol	InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25+,27+,28-,29-/m1/s1	C30H26O13				reaxys	4777422;	;formula	C30H26O13
chebi:114319				2-[(9-ethyl-3-carbazolyl)iminomethyl]propanedioic acid diethyl ester		InChI=1S/C22H24N2O4/c1-4-24-19-10-8-7-9-16(19)17-13-15(11-12-20(17)24)23-14-18(21(25)27-5-2)22(26)28-6-3/h7-14,18H,4-6H2,1-3H3	C22H24N2O4	CCN1C2=C(C=C(C=C2)N=CC(C(=O)OCC)C(=O)OCC)C3=CC=CC=C31	JVSDUOTUYQAVMH-UHFFFAOYSA-N	380.438				lincs	LSM-25779;	;formula	C22H24N2O4
chebi:28841		chebi:22999	chebi:9525		thevetin A		Thevetin A	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@@H]1O)C=O	InChI=1S/C42H64O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,17-18,20-26,28-39,43,46-53H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41+,42-/m0/s1	WPNLWBRKPZXVGD-QMFRUYISSA-N	872.94616	3beta-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-alpha-L-glucopyranosyloxy)-14-hydroxy-19-oxo-5beta-card-20(22)-enolide	C42H64O19	Cannogenin 3-O-gentiobiosylthevetoside				cas	37933-66-7;	;kegg	C08882;	;knapsack	C00003639;	;formula	C42H64O19
chebi:25798				oxopentanoates		oxopentanoate	C5H7O3		chebi:59836	chebi:35902		formula	C5H7O3
chebi:69174				trigoheteric acid methyl ester, (rel)-		rel-15,16-dinor-3,4-seco-sonderianol	ZKQCHMDFCJRXNI-DNVCBOLYSA-N	InChI=1S/C19H26O3/c1-12(2)15-7-6-14-10-13(3)17(20)11-16(14)19(15,4)9-8-18(21)22-5/h10-11,15,20H,1,6-9H2,2-5H3/t15-,19-/m1/s1	302.40790	[H][C@@]1(CCc2cc(C)c(O)cc2[C@]1(C)CCC(=O)OC)C(C)=C	C19H26O3				pmid	22122667;	;formula	C19H26O3
chebi:47369				(2R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]piperazine-2-carboxamide		(2R)-4-[(6-CHLORO-2-NAPHTHYL)SULFONYL]-1-[(5-METHYL-4,5,6,7-TETRAHYDRO[1,3]THIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]PIPERAZINE-2-CARBOXAMIDE	(2R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonyl]piperazine-2-carboxamide	C23H24ClN5O4S2	InChI=1S/C23H24ClN5O4S2/c1-27-7-6-18-20(13-27)34-22(26-18)23(31)29-9-8-28(12-19(29)21(25)30)35(32,33)17-5-3-14-10-16(24)4-2-15(14)11-17/h2-5,10-11,19H,6-9,12-13H2,1H3,(H2,25,30)/t19-/m1/s1	OVHHNKPYYVQCLN-LJQANCHMSA-N	534.05266	[H]N([H])C(=O)[C@]1([H])N(C(=O)c2nc3c(s2)C([H])([H])N(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])N(C1([H])[H])S(=O)(=O)c1c([H])c([H])c2c([H])c(Cl)c([H])c([H])c2c1[H]		chebi:46853		pdbechem	D76;	;formula	C23H24ClN5O4S2
chebi:72922				cardiolipin 78:11(2-)		OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C87H146O17P2	CL 78:11	506.20346		chebi:62237		pmid	18454555	18373617	18703489;	;formula	C87H146O17P2
chebi:128584				(6S,7S,8R)-8-(hydroxymethyl)-7-[4-(3-methoxyphenyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CNCC(=O)N4[C@H]3CO	InChI=1S/C20H22N2O3/c1-25-16-4-2-3-15(9-16)13-5-7-14(8-6-13)20-17-10-21-11-19(24)22(17)18(20)12-23/h2-9,17-18,20-21,23H,10-12H2,1H3/t17-,18+,20+/m1/s1	C20H22N2O3	FNXSKSRVFULQKU-HBFSDRIKSA-N	338.401				lincs	LSM-40138;	;formula	C20H22N2O3
chebi:98086				(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-14-[(4-methylphenyl)sulfonylamino]-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	AEHXNEHGWHBDEN-SWYRRKHMSA-N	InChI=1S/C28H40N4O6S/c1-18(2)29-28(34)32-15-20(4)26(37-7)16-31(6)27(33)24-14-22(10-13-25(24)38-17-21(32)5)30-39(35,36)23-11-8-19(3)9-12-23/h8-14,18,20-21,26,30H,15-17H2,1-7H3,(H,29,34)/t20-,21+,26+/m1/s1	C28H40N4O6S	560.708		chebi:24995		lincs	LSM-9465;	;formula	C28H40N4O6S
chebi:110238				2-[(1R,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=NC=C5	PIVZJJFMUFHLSR-DBSKKGOSSA-N	527.567	InChI=1S/C26H26FN3O6S/c27-17-1-4-20(5-2-17)37(33,34)30-18-3-6-23-21(11-18)22-12-19(35-24(15-31)26(22)36-23)13-25(32)29-14-16-7-9-28-10-8-16/h1-11,19,22,24,26,30-31H,12-15H2,(H,29,32)/t19-,22-,24-,26+/m1/s1	C26H26FN3O6S		chebi:35358		lincs	LSM-21687;	;formula	C26H26FN3O6S
chebi:122718				(4S,7R,8R)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		484.611	FSCFODAWIHEFCQ-GUXCAODWSA-N	CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C	InChI=1S/C22H36N4O6S/c1-7-10-23-22(28)26-12-15(2)20(31-5)13-25(4)21(27)18-11-17(24-33(6,29)30)8-9-19(18)32-14-16(26)3/h8-9,11,15-16,20,24H,7,10,12-14H2,1-6H3,(H,23,28)/t15-,16+,20+/m1/s1	C22H36N4O6S		chebi:24995		lincs	LSM-34161;	;formula	C22H36N4O6S
chebi:26296				propanoyl-CoAs		propionoyl-CoAs		chebi:61905		
chebi:3080				Betanin		DHHFDKNIEVKVKS-FMOSSLLZSA-N	OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\\[N+](=C/C=C4C[C@H](NC(=C\\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O	C24H26N2O13	Betanin	550.470	InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14-,17+,18+,19-,20+,24+/m0/s1				cas	7659-95-2;	;kegg	C08540;	;knapsack	C00001584;	;formula	C24H26N2O13
chebi:31938				Osalmid		Osalmid	C13H11NO3				cas	526-18-1;	;kegg	D01579;	;formula	C13H11NO3
chebi:97663				N-[(1S,3S,4aS,9aR)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide		C28H32N2O8	524.563	MOISLORHFJLABX-GCMLAXDWSA-N	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	InChI=1S/C28H32N2O8/c31-14-25-27-21(20-10-18(2-4-22(20)38-27)30-28(33)17-5-7-34-8-6-17)11-19(37-25)12-26(32)29-13-16-1-3-23-24(9-16)36-15-35-23/h1-4,9-10,17,19,21,25,27,31H,5-8,11-15H2,(H,29,32)(H,30,33)/t19-,21-,25-,27+/m0/s1				lincs	LSM-9042;	;formula	C28H32N2O8
chebi:88074				disialodiglycosylceramide(2-)				chebi:79346		formula	
chebi:112193				N-(4-methyl-5-oxo-2-[1]benzopyrano[4,3-b]pyridinyl)-4-(1-pyrrolidinylsulfonyl)benzamide		InChI=1S/C24H21N3O5S/c1-15-14-20(25-22-18-6-2-3-7-19(18)32-24(29)21(15)22)26-23(28)16-8-10-17(11-9-16)33(30,31)27-12-4-5-13-27/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,25,26,28)	463.508	CC1=CC(=NC2=C1C(=O)OC3=CC=CC=C32)NC(=O)C4=CC=C(C=C4)S(=O)(=O)N5CCCC5	JWGJCINPUPMGIM-UHFFFAOYSA-N	C24H21N3O5S				lincs	LSM-23605;	;formula	C24H21N3O5S
chebi:81424				Fortimicin KL1		BYPFOZNNHPOWJK-IXMAVWSQSA-N	352.38400	CN[C@H]1[C@H](O)[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O	InChI=1S/C13H28N4O7/c1-17-6-10(21)8(19)4(15)12(11(6)22)24-13-5(16)9(20)7(18)3(2-14)23-13/h3-13,17-22H,2,14-16H2,1H3/t3-,4+,5-,6+,7-,8+,9-,10+,11-,12-,13-/m1/s1	C13H28N4O7				kegg	C17973;	;formula	C13H28N4O7
chebi:15412		chebi:11076	chebi:10783	chebi:18499	chebi:121	chebi:18804		(-)-ureidoglycolic acid		NWZYYCVIOKVTII-SFOWXEAESA-N	(-)-Ureidoglycolate	InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m0/s1	(S)-Ureidoglycolate	(S)-ureidoglycolic acid	134.09082	C3H6N2O4	NC(=O)N[C@@H](O)C(O)=O	(2S)-(carbamoylamino)(hydroxy)acetic acid		chebi:49050		kegg	C00603;	;knapsack	C00007466;	;formula	C3H6N2O4
chebi:91857				2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid		InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)	650.974	AUYYCJSJGJYCDS-UHFFFAOYSA-N	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)O	C15H12I3NO4				lincs	LSM-1780;	;formula	C15H12I3NO4
chebi:129421				1-[(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone		384.445	InChI=1S/C22H25FN2O3/c1-24-19-8-5-15(14-3-6-16(23)7-4-14)11-18(19)22-17(20(24)12-26)9-10-25(22)21(27)13-28-2/h3-8,11,17,20,22,26H,9-10,12-13H2,1-2H3/t17-,20-,22-/m0/s1	CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC=C(C=C4)F)C(=O)COC)CO	OWZWTDQWRCAHMI-XJABCFGWSA-N	C22H25FN2O3				lincs	LSM-40972;	;formula	C22H25FN2O3
chebi:59800				dithioketal		dithioketals		chebi:59794		
chebi:46063				N-[2-(methylamino)ethyl]-N-[(thymin-1-yl)acetyl]glycine		ZKSFEIQNOYBLHG-UHFFFAOYSA-N	N-[2-(methylamino)ethyl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine	InChI=1S/C12H18N4O5/c1-8-5-16(12(21)14-11(8)20)6-9(17)15(4-3-13-2)7-10(18)19/h5,13H,3-4,6-7H2,1-2H3,(H,18,19)(H,14,20,21)	C12H18N4O5	2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE	[H]OC(=O)C([H])([H])N(C(=O)C([H])([H])n1c([H])c(c(=O)n([H])c1=O)C([H])([H])[H])C([H])([H])C([H])([H])N([H])C([H])([H])[H]	298.29528		chebi:83925		pdbechem	TP1;	;formula	C12H18N4O5
chebi:8500				propranolol hydrochloride		C16H22ClNO2	1-(Isopropylamino)-3-(1-naphthoxy)-propan-2-ol hydrochloride	(+-)-1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride	ZMRUPTIKESYGQW-UHFFFAOYSA-N	1-(1-Naphthyloxy)-2-hydroxy-3-isopropylaminopropane hydrochloride	1-Isopropylamino-3-(1-naphthoxy)-propan-2-ol-hydrochloride	295.80412	C16H21NO2.HCl	1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride	[H+].[Cl-].CC(C)NCC(O)COc1cccc2ccccc12	InChI=1S/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H	3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol hydrochloride				beilstein	4164259;	;drugbank	DB00571;	;kegg	D00483;	;formula	C16H22ClNO2	C16H21NO2.HCl;	;cas	318-98-9
chebi:101372				(3S,6aR,8R,10aR)-3-hydroxy-8-[2-oxo-2-[[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		WWAGOAOIMIOBRQ-HUUMMWPTSA-N	C26H40N4O5	InChI=1S/C26H40N4O5/c1-2-11-27-26(33)30-16-21(31)17-34-18-24-23(30)9-8-22(35-24)13-25(32)28-20-10-12-29(15-20)14-19-6-4-3-5-7-19/h3-7,20-24,31H,2,8-18H2,1H3,(H,27,33)(H,28,32)/t20-,21+,22-,23-,24+/m1/s1	CCCNC(=O)N1C[C@@H](COC[C@H]2[C@H]1CC[C@@H](O2)CC(=O)N[C@@H]3CCN(C3)CC4=CC=CC=C4)O	488.621				lincs	LSM-12736;	;formula	C26H40N4O5
chebi:89258				DG(18:3(9Z,12Z,15Z)/16:1(9Z)/0:0)		DAG(34:4)	C37H64O5	1-a-Linolenoyl-2-palmitoleoyl-sn-glycerol	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])O	InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,35,38H,3-4,6,8-10,12,15,19-34H2,1-2H3/b7-5-,13-11-,16-14-,18-17-/t35-/m0/s1	DAG(18:3w3/16:1w7)	588.902	Diacylglycerol	Diglyceride	DAG(18:3n3/16:1n7)	1-alpha-Linolenoyl-2-palmitoleoyl-sn-glycerol	DG(34:4)	DAG(18:3/16:1)	Diacylglycerol(18:3/16:1)	Diacylglycerol(34:4)	Diacylglycerol(18:3w3/16:1w7)	DG(18:3n3/16:1n7)	WTCFWLQVTFTUDM-BTMLKTQRSA-N	DG(18:3w3/16:1w7)	Diacylglycerol(18:3n3/16:1n7)	DG(18:3/16:1)	(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate		chebi:18035		hmdb	HMDB07302;	;pmid	20671299;	;formula	C37H64O5
chebi:6362				Lamiide		InChI=1S/C17H26O12/c1-16(24)8(19)3-17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8+,9-,10+,11-,12-,14+,15+,16+,17+/m1/s1	C17H26O12	422.382	VFYACENSDOLJGQ-SNONCDODSA-N	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](O)C[C@]12O	Lamiide				kegg	C11644;	;knapsack	C00010590;	;formula	C17H26O12
chebi:83574				(R)-3,5-bisphosphomevalonic acid		C6H14O10P2	C[C@@](CCOP(O)(O)=O)(CC(O)=O)OP(O)(O)=O	(R)-3,5-diphosphomevalonic acid	308.11690	DKXZSGIZFNWMLJ-ZCFIWIBFSA-N	InChI=1S/C6H14O10P2/c1-6(4-5(7)8,16-18(12,13)14)2-3-15-17(9,10)11/h2-4H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14)/t6-/m1/s1		chebi:36952		metacyc	MEVALONATE-DP;	;formula	C6H14O10P2
chebi:69265				nigerapyrone H		NLLRTVRDMOKHDF-BKSOJIHSSA-N	308.37100	C20H20O3	COc1cc(\\C=C/C(C)=C/C(C)=C/c2ccccc2)oc(=O)c1	6-[(1Z,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxy-2H-pyran-2-one	InChI=1S/C20H20O3/c1-15(11-16(2)12-17-7-5-4-6-8-17)9-10-18-13-19(22-3)14-20(21)23-18/h4-14H,1-3H3/b10-9-,15-11+,16-12+		chebi:75885		pmid	21774474;	;formula	C20H20O3;	;reaxys	21856162
chebi:101039				N-[(2S,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide		C[C@@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC	IVUAVXPBXQRVFC-YZZKKUAISA-N	487.029	C23H32ClFN2O4S	InChI=1S/C23H32ClFN2O4S/c1-17(13-27(18(2)16-28)14-19-7-5-6-8-22(19)24)23(31-4)15-26(3)32(29,30)21-11-9-20(25)10-12-21/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18+,23+/m0/s1		chebi:35358		lincs	LSM-12412;	;formula	C23H32ClFN2O4S
chebi:103464				N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		ULMVXXWMSACXHE-HSGJQSDISA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C	C27H43N5O6S	InChI=1S/C27H43N5O6S/c1-19-14-32(20(2)17-33)27(34)23-13-22(29-39(35,36)26-16-31(6)18-28-26)10-11-24(23)38-21(3)9-7-8-12-37-25(19)15-30(4)5/h10-11,13,16,18-21,25,29,33H,7-9,12,14-15,17H2,1-6H3/t19-,20-,21+,25+/m1/s1	565.727		chebi:24995		lincs	LSM-14808;	;formula	C27H43N5O6S
chebi:89289				PC(20:3(8Z,11Z,14Z)/18:3(9Z,12Z,15Z))		GPCho(20:3/18:3)	Lecithin	1-Homo-gamma-linolenoyl-2-alpha-linolenoyl-sn-glycero-3-phosphocholine	InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,24-26,44H,6-8,10,12-13,18-19,23,27-43H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,24-21-,26-25-/t44-/m1/s1	(2-{[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(38:6)	PC aa C38:6	806.105	PC(20:3w6/18:3w3)	Phosphatidylcholine(20:3/18:3)	GPCho(20:3n6/18:3n3)	PC(20:3/18:3)	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	C46H80NO8P	Phosphatidylcholine(20:3w6/18:3w3)	1-Homo-g-linolenoyl-2-a-linolenoyl-sn-glycero-3-phosphocholine	GPCho(20:3w6/18:3w3)	Phosphatidylcholine(20:3n6/18:3n3)	PC(20:3n6/18:3n3)	Phosphatidylcholine(38:6)	GPCho(38:6)	ONHNZXQSGXKTJD-FKOQMNRQSA-N		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08404;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H80NO8P;	;pmid	24023812
chebi:66112				jaspamide K		725.66900	C[C@H]1C[C@@H](C)\\C=C(C)\\C(O)[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1	KKIASCJKLSEAED-NDBXTNKWSA-N	InChI=1S/C36H45BrN4O7/c1-19-15-20(2)32(44)22(4)34(45)38-23(5)36(47)41(6)30(17-27-26-9-7-8-10-28(26)39-33(27)37)35(46)40-29(18-31(43)48-21(3)16-19)24-11-13-25(42)14-12-24/h7-15,19,21-23,29-30,32,39,42,44H,16-18H2,1-6H3,(H,38,45)(H,40,46)/b20-15+/t19-,21-,22-,23-,29+,30+,32?/m0/s1	(4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-14-hydroxy-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone	C36H45BrN4O7		chebi:35213	chebi:35681		reaxys	18557798;	;formula	C36H45BrN4O7
chebi:71224				flavan-3,3',4',5,5',7-hexol		306.26750	OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1	C15H14O7	XMOCLSLCDHWDHP-UHFFFAOYSA-N	InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2		chebi:35681		formula	C15H14O7
chebi:3490				cefmetazole sodium		Zefazone	sodium 6beta-{[(cyanomethyl)sulfanyl]acetamido}-6alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate	CMZ sodium	CS 1170 sodium	493.51600	InChI=1S/C15H17N7O5S3.Na/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25;/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25);/q;+1/p-1/t13-,15+;/m1./s1	[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C([O-])=O	SKF 83088 sodium	Cefmetazole sodium	BITQGIOJQWZUPL-PBCQUBLHSA-M	C15H16N7NaO5S3	Cefmetazon	C15H16N7O5S3.Na	CMZ	cefmetazone				beilstein	5403925;	;kegg	C08104	D00911;	;formula	C15H16N7O5S3.Na	C15H16N7NaO5S3;	;cas	56796-39-5;	;reaxys	5403925;	;pmid	6176550	17939016
chebi:97092				N-[(4R,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		519.659	C25H37N5O5S	InChI=1S/C25H37N5O5S/c1-17-11-30(12-19-6-7-19)18(2)15-35-22-9-8-20(27-36(32,33)24-14-28(3)16-26-24)10-21(22)25(31)29(4)13-23(17)34-5/h8-10,14,16-19,23,27H,6-7,11-13,15H2,1-5H3/t17-,18-,23-/m1/s1	QARSUPNDRVVANH-PMAPCBKXSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4CC4		chebi:24995		lincs	LSM-8471;	;formula	C25H37N5O5S
chebi:30329				tetrabromoaurate(1-)		516.58255	[AuBr4](-)	tetrabromidoaurate(III)	Br[Au-](Br)(Br)Br	InChI=1S/Au.4BrH/h;4*1H/q+3;;;;/p-4	tetrabromidoaurate(1-)	tetrabromoaurate(III)	ISCGOTZIVSCDBJ-UHFFFAOYSA-J	AuBr4				gmelin	324968	82288;	;formula	AuBr4;	;molbase	52
chebi:84986				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/21:0)		C62H114N2O21	GM3-d18:1/21:0	CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	FWACHXQPQUXIMV-UKBBABHFSA-N	(2S,3R,4E)-2-(henicosanoylamino)-3-hydroxyoctadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	InChI=1S/C62H114N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-34-36-49(72)64-43(44(69)35-33-31-29-27-25-23-17-15-13-11-9-7-5-2)41-80-59-54(76)53(75)56(48(40-67)82-59)83-60-55(77)58(52(74)47(39-66)81-60)85-62(61(78)79)37-45(70)50(63-42(3)68)57(84-62)51(73)46(71)38-65/h33,35,43-48,50-60,65-67,69-71,73-77H,4-32,34,36-41H2,1-3H3,(H,63,68)(H,64,72)(H,78,79)/b35-33+/t43-,44+,45-,46+,47+,48+,50+,51+,52-,53+,54+,55+,56+,57+,58-,59+,60-,62-/m0/s1	1223.56940		chebi:36541		formula	C62H114N2O21
chebi:50693		chebi:6938	chebi:44019		milrinone		Milrinone	InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)	211.21948	milrinona	PZRHRDRVRGEVNW-UHFFFAOYSA-N	Cc1[nH]c(=O)c(cc1-c1ccncc1)C#N	milrinone	2-methyl-6-oxo-1,6-dihydro-3,4'-bipyridine-5-carbonitrile	C12H9N3O	milrinonum	1,6-Dihydro-2-methyl-6-oxo(3,4'-bipyridine)-5-carbonitrile		chebi:18379		wikipedia	Milrinone;	;lincs	LSM-3493;	;kegg	C07224	D00417;	;formula	211.21948	C12H9N3O;	;beilstein	3546821;	;patent	BE886336	US4413127	US4313951;	;pdbechem	MIL;	;reaxys	3546821;	;cas	78415-72-2;	;hmdb	HMDB14380;	;drugbank	DB00235;	;pmid	21905056	14624413	10634314	21971319	14638547
chebi:75818				mannosyl diphosphorylinositol ceramide(2-)		C22H37NO24P2R2	mannosyl diphosphorylinositol ceramide	O[C@H]([*])[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O				formula	C22H37NO24P2R2
chebi:29735				omega-Cycloheptylundecanoic acid		omega-Cycloheptylundecanoic acid	282.462	OMZUUGOYASJZKP-UHFFFAOYSA-N	C18H34O2	InChI=1S/C18H34O2/c19-18(20)16-12-6-4-2-1-3-5-9-13-17-14-10-7-8-11-15-17/h17H,1-16H2,(H,19,20)	OC(=O)CCCCCCCCCCC1CCCCCC1		chebi:15904		kegg	C12103;	;knapsack	C00000345;	;formula	C18H34O2
chebi:29876		chebi:29869	chebi:29870		oxidobromine(.)		[O]Br	BrO(.)	BrO	oxidobromine(.)	bromine monooxide	InChI=1S/BrO/c1-2	95.90340	bromine oxide	FMSOWMGJJIHFTQ-UHFFFAOYSA-N	bromine monoxide	bromosyl				cas	15656-19-6;	;gmelin	1037;	;formula	BrO
chebi:116526				2-[(3,4-dimethyl-2-oxo-1-benzopyran-7-yl)oxy]acetic acid prop-2-enyl ester		CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=O)OCC=C)C	InChI=1S/C16H16O5/c1-4-7-19-15(17)9-20-12-5-6-13-10(2)11(3)16(18)21-14(13)8-12/h4-6,8H,1,7,9H2,2-3H3	C16H16O5	288.296	MKPOGFKSYUTWKG-UHFFFAOYSA-N				lincs	LSM-27980;	;formula	C16H16O5
chebi:124739				N-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-thiophenesulfonamide		VMAGSIYNIDXVES-GSHUGGBRSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CS3)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO	C24H33N3O5S2	507.669	InChI=1S/C24H33N3O5S2/c1-16-12-27(17(2)15-28)24(29)20-11-19(25-34(30,31)23-5-4-10-33-23)8-9-21(20)32-22(16)14-26(3)13-18-6-7-18/h4-5,8-11,16-18,22,25,28H,6-7,12-15H2,1-3H3/t16-,17+,22+/m0/s1		chebi:35358		lincs	LSM-36181;	;formula	C24H33N3O5S2
chebi:27673		chebi:2322	chebi:20809		8-hydroxykaempferol		ZDOTZEDNGNPOEW-UHFFFAOYSA-N	8-hydroxykaempferol	Oc1ccc(cc1)-c1oc2c(O)c(O)cc(O)c2c(=O)c1O	8-Hydroxykaempferol	C15H10O7	InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H	302.236				kegg	C02806;	;knapsack	C00001048;	;formula	C15H10O7
chebi:72596				papulacandin		papulacandins		chebi:35748		pmid	20711516	3839230	6360972	3839234	8468238	7440418	7649857	12374387	324958;	;formula	
chebi:127498				N-[[(3S,9R,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		HICHWNNNCJDVID-OJNHJINQSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	706.215	C32H43ClF3N3O7S	InChI=1S/C32H43ClF3N3O7S/c1-21-18-39(22(2)20-40)31(42)27-17-25(37-47(43,44)26-11-8-24(33)9-12-26)10-13-28(27)46-23(3)7-5-6-16-45-29(21)19-38(4)30(41)14-15-32(34,35)36/h8-13,17,21-23,29,37,40H,5-7,14-16,18-20H2,1-4H3/t21-,22+,23-,29-/m0/s1		chebi:24995		lincs	LSM-39056;	;formula	C32H43ClF3N3O7S
chebi:121121				N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-chloro-2-methyl-3-pyrazolecarboxamide		InChI=1S/C13H13ClN4O2S/c1-18-10(7(14)5-16-18)12(20)17-13-9(11(15)19)6-3-2-4-8(6)21-13/h5H,2-4H2,1H3,(H2,15,19)(H,17,20)	C13H13ClN4O2S	324.787	CN1C(=C(C=N1)Cl)C(=O)NC2=C(C3=C(S2)CCC3)C(=O)N	WXVRUORCEWSQKT-UHFFFAOYSA-N				lincs	LSM-32564;	;formula	C13H13ClN4O2S
chebi:127575				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C30H40Cl2N4O5	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	MBYSPZBDJUJKKO-CZBREUMFSA-N	InChI=1S/C30H40Cl2N4O5/c1-20-16-36(21(2)19-37)30(39)24-15-23(33-29(38)8-9-35-10-12-40-13-11-35)5-7-27(24)41-28(20)18-34(3)17-22-4-6-25(31)26(32)14-22/h4-7,14-15,20-21,28,37H,8-13,16-19H2,1-3H3,(H,33,38)/t20-,21-,28-/m0/s1	607.569				lincs	LSM-39132;	;formula	C30H40Cl2N4O5
chebi:92768				N-(phenylmethyl)-4-quinazolinamine		235.284	C15H13N3	InChI=1S/C15H13N3/c1-2-6-12(7-3-1)10-16-15-13-8-4-5-9-14(13)17-11-18-15/h1-9,11H,10H2,(H,16,17,18)	C1=CC=C(C=C1)CNC2=NC=NC3=CC=CC=C32	FVWANTDQRFSCAL-UHFFFAOYSA-N				lincs	LSM-2968;	;formula	C15H13N3
chebi:128041				3-cyclohexyl-1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		InChI=1S/C27H43N5O5/c1-17(2)28-26(35)29-21-11-12-23-22(13-21)25(34)32(19(4)16-33)14-18(3)24(37-23)15-31(5)27(36)30-20-9-7-6-8-10-20/h11-13,17-20,24,33H,6-10,14-16H2,1-5H3,(H,30,36)(H2,28,29,35)/t18-,19-,24+/m1/s1	ZJSYKXMVEOUFIY-IECBHUPTSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	C27H43N5O5	517.662		chebi:35618		lincs	LSM-39597;	;formula	C27H43N5O5
chebi:52011				4-(dicyanomethylene)-2-methyl-6-(4-(dimethylamino)styryl)-4H-pyran		(2-(2-(4-(Dimethylamino)phenyl)ethenyl)-6-methyl-4H-pyran-4-ylidene)propanedinitrile	InChI=1S/C19H17N3O/c1-14-10-16(17(12-20)13-21)11-19(23-14)9-6-15-4-7-18(8-5-15)22(2)3/h4-11H,1-3H3	YLYPIBBGWLKELC-UHFFFAOYSA-N	(2-(p-(Dimethylamino)styryl)-6-methyl-4H-pyran-4-ylidene)malononitrile	(2-{2-[4-(dimethylamino)phenyl]ethenyl}-6-methyl-4H-pyran-4-ylidene)malononitrile	303.35780	[H]C(=C([H])c1ccc(cc1)N(C)C)C1=CC(C=C(C)O1)=C(C#N)C#N	DCM dye	C19H17N3O	4-(Dicyanomethylene)-2-methyl-6-(4-(dimethylamino)styryl)-4H-pyran		chebi:51308		cas	51325-91-8;	;beilstein	3594295;	;formula	C19H17N3O
chebi:51764				propynamide		Propiolamide	propiolic acid amide	prop-2-ynamide	NC(=O)C#C	2-Propynamide	C3H3NO	InChI=1S/C3H3NO/c1-2-3(4)5/h1H,(H2,4,5)	HCJTYESURSHXNB-UHFFFAOYSA-N	69.06206		chebi:51752	chebi:73477		cas	7341-96-0;	;beilstein	1698752;	;formula	C3H3NO
chebi:89173				1-Nitroheptane		O[N+](=O)CCCCCCC	146.208	FVLWFQZJXWIROM-UHFFFAOYSA-N	C7H16NO2	heptyl(hydroxy)oxoazanium	InChI=1S/C7H16NO2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/q+1				cas	693-39-0;	;hmdb	HMDB13811;	;pmid	17340535	776204;	;formula	C7H16NO2
chebi:97027				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		430.545	QSHHTQCGWZKCKD-LQWHRVPQSA-N	InChI=1S/C22H34N6O3/c1-17-11-28(18(2)15-29)22(30)7-5-9-27-13-20(24-25-27)16-31-21(17)14-26(3)12-19-6-4-8-23-10-19/h4,6,8,10,13,17-18,21,29H,5,7,9,11-12,14-16H2,1-3H3/t17-,18+,21+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CN=CC=C3)N=N2)[C@@H](C)CO	C22H34N6O3		chebi:24995		lincs	LSM-8406;	;formula	C22H34N6O3
chebi:132007				CE(20:5)		C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(=O)*)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C	671.091	C47H74O2		chebi:17002		formula	C47H74O2
chebi:89627				5a-Tetrahydrocortisol		3alpha, 5alpha-Tetrahydrocortisol	Wintersteiner'S compound D	Allotetrahydro-Compound f	5alpha-Tetrahydrocortisol	3a,5a-Tetrahydrocortisol	3a,11b,17a,21-Tetrahydroxy-5a-pregnan-20-one	3,11,17,21-Tetrahydroxypregnan-20-one	Tetrahydroallocortisol	InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18+,19-,20-,21-/m0/s1	ATHF	C1[C@H](C[C@]2([C@](C1)([C@@]3([C@@](CC2)([C@]4([C@](C[C@@H]3O)([C@](CC4)(C(=O)CO)O)C)[H])[H])[H])C)[H])O	3a,11b,17,21-Tetrahydroxy-5a-pregnan-20-one	C21H34O5	Allotetrahydrocortisol	Allo-3a-tetrahydrocortisol	a-THF	Reichstein'S substance C	alpha-THF	Tetrahydro-Allocortisol	3alpha,5alpha-Tetrahydrocortisol	3a-Allotetrahydrocortisol	Allotetrahydro-Cortisol	366.492	Allopregnane-3alpha,11beta,17alpha,21-tetrol-20-one	5a-Pregnane-3a,11b,17a,21-tetrol-20-one	Allo-3alpha-Tetrahydrocortisol	Allopregnane-3a,11b,21-tetrol-20-one	AODPIQQILQLWGS-FDSHTENPSA-N	2-hydroxy-1-[(1S,2S,5R,7S,10S,11S,14R,15S,17S)-5,14,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethan-1-one	Allotetrahydrocompound f	Allo-Tetrahydrocortisol	Allopregnane-3a,11b,17a,21-tetrol-20-one	Kendall'S compound c	5a-Pregnane-3a,11b,17a,21-tetraol-20-one				cas	302-91-0;	;hmdb	HMDB00526;	;pmid	14625002	11085621	15149319	2591044	8732999	8641723	12829005	2165347;	;formula	C21H34O5
chebi:131999				topramezone		topramezone	[3-(4,5-dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)phenyl](5-hydroxy-1-methyl-1H-pyrazol-4-yl)methanone	[3-(4,5-dihydro-1,2-oxazol-3-yl)-4-(methanesulfonyl)-2-methylphenyl](5-hydroxy-1-methyl-1H-pyrazol-4-yl)methanone	[3-(4,5-dihydro-1,2-oxazol-3-yl)-4-mesyl-o-tolyl](5-hydroxy-1-methylpyrazol-4-yl)methanone	IYMLUHWAJFXAQP-UHFFFAOYSA-N	363.390	[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-(methylsulfonyl)phenyl](5-hydroxy-1-methyl-1H-pyrazol-4-yl)methanone	Armezon	C16H17N3O5S	CC1=C(C=CC(=C1C=2CCON2)S(C)(=O)=O)C(C=3C=NN(C)C3O)=O	InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,21H,6-7H2,1-3H3	benzuocaotong		chebi:76224		pesticides	topramezone;	;formula	C16H17N3O5S;	;cas	210631-68-8;	;patent	CA2691880;	;agr	IND601311618	IND44417816;	;pmid	24086329	26186714	21509485	17340675
chebi:128351				[(1S,2aS,8bS)-2-(benzenesulfonyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		C18H20N2O3S	344.430	CN1C[C@@H]2[C@@H]([C@H](N2S(=O)(=O)C3=CC=CC=C3)CO)C4=CC=CC=C41	InChI=1S/C18H20N2O3S/c1-19-11-16-18(14-9-5-6-10-15(14)19)17(12-21)20(16)24(22,23)13-7-3-2-4-8-13/h2-10,16-18,21H,11-12H2,1H3/t16-,17-,18+/m1/s1	MGMULPPYCMIXAA-KURKYZTESA-N				lincs	LSM-39906;	;formula	C18H20N2O3S
chebi:74079				allylthiourea		NC(=S)NCC=C	1-prop-2-en-1-ylthiourea	(2-Propenyl)thiourea	InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)	HTKFORQRBXIQHD-UHFFFAOYSA-N	1-Allyl-2-thiourea	Tiosinamine	C4H8N2S	116.18500				cas	109-57-9;	;pmid	14451875	9603846	19107472	14491316;	;formula	C4H8N2S;	;reaxys	1071470
chebi:74922				1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-)		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])([O-])=O	1-acyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphate(2-)	C24H36O8PR	1-acyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphate	1-acyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphate(2-)		chebi:58608		formula	C24H36O8PR
chebi:98697				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		472.456	QSBPACLFOOFXHF-LBLLVPRASA-N	InChI=1S/C22H27F3N2O6/c23-22(24,25)11-26-19(29)9-14-8-16-15-7-13(27-21(30)12-3-5-31-6-4-12)1-2-17(15)33-20(16)18(10-28)32-14/h1-2,7,12,14,16,18,20,28H,3-6,8-11H2,(H,26,29)(H,27,30)/t14-,16-,18+,20+/m0/s1	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC(F)(F)F	C22H27F3N2O6				lincs	LSM-10076;	;formula	C22H27F3N2O6
chebi:89110				PI(20:4(5Z,8Z,11Z,14Z)/18:0)		PI(20:4w6/18:0)	CBYJKEBKBMWPMN-ITNYWZHKSA-N	PI(20:4n6/18:0)	Phosphatidylinositol(20:4w6/18:0)	Phosphatidylinositol(20:4/18:0)	Phosphatidylinositol(38:4)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O	PI(38:4)	C47H83O13P	[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	887.130	InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,27,29,39,42-47,50-54H,3-10,12,14-16,18,20-21,24-26,28,30-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,23-22-,29-27-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	1-Arachidonoyl-2-stearoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(20:4n6/18:0)	PI(20:4/18:0)	PIno(20:4w6/18:0)	PIno(38:4)	1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(20:4/18:0)	PIno(20:4n6/18:0)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09894;	;metacyc	Phosphatidylinositols;	;formula	C47H83O13P;	;pmid	20671299
chebi:2897				astragaloside III		(3beta,6alpha,9beta,16beta,20R,24S)-6,16,25-trihydroxy-20,24-epoxy-9,19-cyclolanostan-3-yl 2-O-beta-D-glucopyranosyl-beta-D-xylopyranoside	784.97020	InChI=1S/C41H68O14/c1-35(2)24(53-34-30(26(46)21(45)17-51-34)54-33-29(49)28(48)27(47)22(16-42)52-33)9-11-41-18-40(41)13-12-37(5)32(39(7)10-8-25(55-39)36(3,4)50)20(44)15-38(37,6)23(40)14-19(43)31(35)41/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,37+,38-,39+,40-,41+/m0/s1	[H][C@@]12C[C@H](O)[C@@]3([H])C(C)(C)[C@H](CC[C@@]33C[C@@]13CC[C@]1(C)[C@]([H])([C@@H](O)C[C@@]21C)[C@@]1(C)CC[C@H](O1)C(C)(C)O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	FVFSMBDVZVUETN-BQAOMNQWSA-N	C41H68O14				kegg	C08924;	;formula	C41H68O14;	;cas	84687-42-3;	;pmid	22902230;	;knapsack	C00003500;	;reaxys	5697310
chebi:103142				LSM-14487		C29H33FN2O5S	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@H](C)CO	540.648	QWRJLEHIBFFHOL-GNMOFYLKSA-N	InChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)25-13-7-6-12-24(25)23-11-5-4-10-22(23)19-37-27(20)17-31(3)38(35,36)28-15-9-8-14-26(28)30/h4-15,20-21,27,33H,16-19H2,1-3H3/t20-,21-,27+/m1/s1		chebi:35358		lincs	LSM-14487;	;formula	C29H33FN2O5S
chebi:94337				(9R)-9-chloro-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one		C22H29ClO5	InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12?,15?,16?,17?,19?,20?,21-,22?/m0/s1	CC1CC2C3CCC4=CC(=O)C=CC4([C@]3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C	408.916	NBMKJKDGKREAPL-WOOYFSPWSA-N				lincs	LSM-4985;	;formula	C22H29ClO5
chebi:94918				1-cyclohexyl-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		InChI=1S/C30H42N4O7S/c1-20-17-34(21(2)19-35)29(36)25-11-8-12-26(32-30(37)31-22-9-6-5-7-10-22)28(25)41-27(20)18-33(3)42(38,39)24-15-13-23(40-4)14-16-24/h8,11-16,20-22,27,35H,5-7,9-10,17-19H2,1-4H3,(H2,31,32,37)/t20-,21-,27-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO	602.744	C30H42N4O7S	ZVGZXOHQIINXMB-IZVMNLJQSA-N		chebi:35358		lincs	LSM-6137;	;formula	C30H42N4O7S
chebi:7590				Nitrofen		285.103	O[N+](=[O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1	NLJXDVYPZSDYEJ-UHFFFAOYSA-N	C12H7Cl2NO3	InChI=1S/C12H8Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7,16H	Nitrofen				cas	1836-75-5;	;kegg	C11065;	;formula	C12H7Cl2NO3
chebi:73642				Phe-Trp-Trp		C31H31N5O4	FWW	F-W-W	InChI=1S/C31H31N5O4/c32-24(14-19-8-2-1-3-9-19)29(37)35-27(15-20-17-33-25-12-6-4-10-22(20)25)30(38)36-28(31(39)40)16-21-18-34-26-13-7-5-11-23(21)26/h1-13,17-18,24,27-28,33-34H,14-16,32H2,(H,35,37)(H,36,38)(H,39,40)/t24-,27-,28-/m0/s1	L-phenylalanyl-L-tryptophyl-L-tryptophan	537.60890	L-Phe-L-Trp-L-Trp	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	MJOJSHOTYWABPR-WIRXVTQYSA-N		chebi:47923		formula	C31H31N5O4
chebi:128234				4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol		C21H30N2O4S	YEHATWKIPRQBPF-HSALFYBXSA-N	CC(C)(C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C)O	InChI=1S/C21H30N2O4S/c1-21(2,25)11-10-16-6-8-17(9-7-16)20-18-14-22(28(3,26)27)12-4-5-13-23(18)19(20)15-24/h6-9,18-20,24-25H,4-5,12-15H2,1-3H3/t18-,19+,20-/m1/s1	406.541				lincs	LSM-39789;	;formula	C21H30N2O4S
chebi:98957				LSM-10336		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CS4)[C@H](C)CO	C27H32N2O5S2	InChI=1S/C27H32N2O5S2/c1-19-15-29(20(2)17-30)27(31)24-12-7-6-11-23(24)22-10-5-4-9-21(22)18-34-25(19)16-28(3)36(32,33)26-13-8-14-35-26/h4-14,19-20,25,30H,15-18H2,1-3H3/t19-,20-,25-/m1/s1	YEGLVGBFCXLPBD-UMEGOILYSA-N	528.687				lincs	LSM-10336;	;formula	C27H32N2O5S2
chebi:55365				alpha-hexylcinnamaldehyde		alpha-Hexylcinnamyl aldehyde	alpha-Hexylcinnamic aldehyde	2-(Phenylmethylene)octanal	2-[(E)-benzylidene]octanal	2-Hexylcinnamaldehyde	216.31870	CCCCCC\\C(C=O)=C/c1ccccc1	InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+	alpha-n-Hexyl-beta-phenylacrolein	alpha-Hexyl-beta-phenylacrolein	2-Benzylideneoctanal	GUUHFMWKWLOQMM-NTCAYCPXSA-N	alpha-hexylcinnamic aldehyde	C15H20O	2-Hexyl-3-phenyl-2-propenal	alpha-Hexylcinnamaldehyde	(2E)-2-benzylideneoctanal	Hexyl cinnamic aldehyde		chebi:23245		cas	101-86-0;	;hmdb	HMDB31736;	;formula	C15H20O;	;beilstein	2502968;	;patent	US5792467;	;pmid	22302311	16456532;	;reaxys	2502968
chebi:57933				oleandomycin(1+)		CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C	(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-[3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranosyloxy]-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside	C35H62NO12	InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/p+1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1	688.86630	oleandomycin ion	oleandomycin cation	RZPAKFUAFGMUPI-QESOVKLGSA-O				formula	C35H62NO12
chebi:29843				trihydridoarsenate(.1-)		GUNREJYKCJVMNY-UHFFFAOYSA-N	AsH3(.-)	[AsH3](.-)	AsH3	arsanuidyl	trihydridoarsenate(.1-)	[H][As-]([H])[H]	InChI=1S/AsH3/h1H3/q-1	77.94542				formula	AsH3
chebi:132840				amicarbazone		C10H19N5O2	4-amino-N-tert-butyl-3-isopropyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide	N1(N=C(N(C1=O)N)C(C)C)C(=O)NC(C)(C)C	241.291	Dinamic	4-amino-4,5-dihydro-N-(1,1-dimethylethyl)-3-(1-methylethyl)-5-oxo-1H-1,2,4-triazole-1-carboxamide	4-amino-N-tert-butyl-4,5-dihydro-3-isopropyl-5-oxo-1H-1,2,4-triazole-1-carboxamide	ORFPWVRKFLOQHK-UHFFFAOYSA-N	InChI=1S/C10H19N5O2/c1-6(2)7-13-15(9(17)14(7)11)8(16)12-10(3,4)5/h6H,11H2,1-5H3,(H,12,16)		chebi:35363		cas	129909-90-6;	;formula	C10H19N5O2;	;pesticides	amicarbazone;	;beilstein	12242812;	;pmid	25045054	25907799	26139399	24923624;	;reaxys	12242812
chebi:123824				4-chloro-N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		596.180	InChI=1S/C29H42ClN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21-,22-,28-/m1/s1	C29H42ClN3O6S	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C	GOBHPVUGCFRQAG-SOLZYKTISA-N		chebi:24995		lincs	LSM-35266;	;formula	C29H42ClN3O6S
chebi:89396				PG(18:1(9Z)/18:3(9Z,12Z,15Z))		PG(18:1n9/18:3n3)	771.014	InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,39-40,43-44H,3-5,7,9-11,13,15-16,21-38H2,1-2H3,(H,47,48)/b8-6-,14-12-,19-17-,20-18-/t39-,40+/m0/s1	[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid	GPG(18:1n9/18:3n3)	GPG(18:1/18:3)	Phosphatidylglycerol(18:1w9/18:3w3)	C42H75O10P	GPG(36:4)	1-Oleoyl-2-a-linolenoyl-sn-glycero-3-phosphoglycerol	PG(18:1w9/18:3w3)	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	PG(18:1/18:3)	1-Oleoyl-2-alpha-linolenoyl-sn-glycero-3-phosphoglycerol	SPLOPJJVMQWFIT-SILBTBCMSA-N	Phosphatidylglycerol(36:4)	PG(36:4)	Phosphatidylglycerol(18:1/18:3)	1-(9Z-Octadecenoyl)-2-(9Z,12Z,15Z-octadeatrienoyl)-sn-glycero-3-phospho-(1'-glycerol)	Phosphatidylglycerol(18:1n9/18:3n3)	GPG(18:1w9/18:3w3)		chebi:17517		hmdb	HMDB10637;	;pmid	20671299;	;formula	C42H75O10P
chebi:119192				LSM-30641		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C#N)[C@H](C)CO	InChI=1S/C30H33N3O5S/c1-21-17-33(22(2)19-34)30(35)28-11-7-6-10-27(28)26-9-5-4-8-24(26)20-38-29(21)18-32(3)39(36,37)25-14-12-23(16-31)13-15-25/h4-15,21-22,29,34H,17-20H2,1-3H3/t21-,22-,29-/m1/s1	C30H33N3O5S	547.667	CPEICJXEUQBQMC-IEOSBIPESA-N		chebi:35358		lincs	LSM-30641;	;formula	C30H33N3O5S
chebi:123165				N-methyl-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide		InChI=1S/C13H13NO2S/c1-3-12(15)14(2)8-11-13(16)9-6-4-5-7-10(9)17-11/h4-8H,3H2,1-2H3	CCC(=O)N(C)C=C1C(=O)C2=CC=CC=C2S1	247.314	C13H13NO2S	GRUBXNOZRDXRIR-UHFFFAOYSA-N		chebi:35683		lincs	LSM-34607;	;formula	C13H13NO2S
chebi:60380				alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc-4P-(1->6)-alpha-D-GlcNAc		InChI=1S/C40H65N2O35P/c1-11(45)41-21-27(56)25(54)19(71-33(21)58)9-68-34-22(42-12(2)46)28(57)32(77-78(65,66)67)20(72-34)10-70-39(36(61)62)5-18(26(55)30(75-39)16(50)7-44)73-40(37(63)64)4-14(48)24(53)31(76-40)17(51)8-69-38(35(59)60)3-13(47)23(52)29(74-38)15(49)6-43/h13-34,43-44,47-58H,3-10H2,1-2H3,(H,41,45)(H,42,46)(H,59,60)(H,61,62)(H,63,64)(H2,65,66,67)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34-,38-,39-,40-/m1/s1	FXNWSVWYSNMUGI-HDORSMDSSA-N	C40H65N2O35P	1164.91030	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO	Kdo(2->8)Kdo(2->4)Kdo(2->6)GlcNAc4P(1->6)GlcNAcol	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-1-alpha-D-glucopyranose				pmid	20000757;	;formula	C40H65N2O35P
chebi:105021				1-[1-(2-fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-2-(4-methyl-1-piperidinyl)ethanone		WVBWCGCTOWVHQS-UHFFFAOYSA-N	CC1CCN(CC1)CC(=O)C2=C(N(C(=C2)C)C3=CC=CC=C3F)C	C20H25FN2O	InChI=1S/C20H25FN2O/c1-14-8-10-22(11-9-14)13-20(24)17-12-15(2)23(16(17)3)19-7-5-4-6-18(19)21/h4-7,12,14H,8-11,13H2,1-3H3	328.424				lincs	LSM-16384;	;formula	C20H25FN2O
chebi:67819				1,2-Dihydroxybisabola-3,10-diene		CC(CCC=C(C)C)C1CC=C(C)C(O)C1O	C15H26O2	3-methyl-6-(6-methylhept-5-en-2-yl)cyclohex-3-ene-1,2-diol	SDAWXTDBEYZMMX-UHFFFAOYSA-N	InChI=1S/C15H26O2/c1-10(2)6-5-7-11(3)13-9-8-12(4)14(16)15(13)17/h6,8,11,13-17H,5,7,9H2,1-4H3	238.36570				pmid	21438586;	;formula	C15H26O2
chebi:119279				LSM-30728		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)C5=CC=CC=C5N2C)[C@@H](C)CO	C34H39N3O5	YIOWAERVOJZIKA-HFZPWKHCSA-N	InChI=1S/C34H39N3O5/c1-22-17-37(23(2)20-38)33(39)32-31(28-11-7-8-12-29(28)36(32)4)27-10-6-5-9-26(27)21-42-30(22)19-35(3)18-24-13-15-25(16-14-24)34(40)41/h5-16,22-23,30,38H,17-21H2,1-4H3,(H,40,41)/t22-,23+,30+/m1/s1	569.692		chebi:46867		lincs	LSM-30728;	;formula	C34H39N3O5
chebi:127020				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC=C(C=C5)C6=CC=CC=C6)[C@H](C)CO	656.814	C41H44N4O4	InChI=1S/C41H44N4O4/c1-28-24-45(29(2)27-46)40(47)23-34-22-35(42-41(48)43-37-15-9-13-33-12-7-8-14-36(33)37)20-21-38(34)49-39(28)26-44(3)25-30-16-18-32(19-17-30)31-10-5-4-6-11-31/h4-22,28-29,39,46H,23-27H2,1-3H3,(H2,42,43,48)/t28-,29+,39+/m0/s1	DVQUFFYKIBJZKN-WHGPLQJCSA-N				lincs	LSM-38583;	;formula	C41H44N4O4
chebi:36691		chebi:36692		cis-doxepin		InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-	279.37610	CN(C)CC\\C=C1\\c2ccccc2COc2ccccc12	(3E)-3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine	C19H21NO	ODQWQRRAPPTVAG-BOPFTXTBSA-N	(3Z)-3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine		chebi:4710		beilstein	4235023	5056048;	;wikipedia	Doxepin;	;formula	C19H21NO
chebi:10324				alpha-peltatin		C21H20O8	[5R-(5alpha,5aalpha,5abeta,8aalpha)]-5,8,8a,9-tetrahydro-10-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)furo[3',3':6,7]naphtho[2,3-d]-1,3-dioxo-6(5aH)-one	JGGWNGRBXJWAOC-HKJPBSJPSA-N	NCI 1074	8-hydroxy-2-hydroxymethyl-6,7-methylenedioxy-4-(4'-hydroxy-3',5'-dimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-3-carboxylic acid lactone	400.37870	NSC 24817	alpha-peltatin A	(5R,5aR,8aR)-10-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one	[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3OCOc3c(O)c1C2	InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16+,17-/m0/s1		chebi:37581		kegg	C10729;	;formula	C21H20O8;	;cas	568-53-6;	;pmid	2836661	14774702	3430175	12991048	13233861	14774701	20270852	14380575;	;knapsack	C00002615;	;reaxys	98482
chebi:99494				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-methoxybenzenesulfonamide		LFPPDYCBOCBVHR-RYRKJORJSA-N	InChI=1S/C20H28N2O6S/c1-27-17-7-3-4-8-19(17)29(25,26)21-16-10-9-15(28-18(16)14-23)13-20(24)22-11-5-2-6-12-22/h3-4,7-10,15-16,18,21,23H,2,5-6,11-14H2,1H3/t15-,16+,18+/m1/s1	424.513	C20H28N2O6S	COC1=CC=CC=C1S(=O)(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)N3CCCCC3		chebi:35358		lincs	LSM-10873;	;formula	C20H28N2O6S
chebi:129480				(6S,7S,8S)-8-(hydroxymethyl)-7-[4-(3-methoxyphenyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C20H22N2O3/c1-25-16-4-2-3-15(9-16)13-5-7-14(8-6-13)20-17-10-21-11-19(24)22(17)18(20)12-23/h2-9,17-18,20-21,23H,10-12H2,1H3/t17-,18-,20+/m1/s1	FNXSKSRVFULQKU-GGPKGHCWSA-N	C20H22N2O3	COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CNCC(=O)N4[C@@H]3CO	338.401				lincs	LSM-41031;	;formula	C20H22N2O3
chebi:132507				N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine		C(=C/[C@H](C/C=C\\CCCCC)OO)\\C=C/C/C=C\\CCCC(=O)NCCS(O)(=O)=O	N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoyl]-taurine	443.599	InChI=1S/C22H37NO6S/c1-2-3-4-5-10-13-16-21(29-25)17-14-11-8-6-7-9-12-15-18-22(24)23-19-20-30(26,27)28/h7-11,13-14,17,21,25H,2-6,12,15-16,18-20H2,1H3,(H,23,24)(H,26,27,28)/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1	SSECKXODJGCASI-KUJNIBRASA-N	N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-taurine	N-[12(S)-HPETE]-taurine	N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoyl]taurine	2-{[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino}ethane-1-sulfonic acid	C22H37NO6S		chebi:132474		pmid	18311922;	;formula	C22H37NO6S
chebi:4835				Eriolangin		FCDRLRIIZKINNV-WLHXTXINSA-N	Eriolangin	InChI=1S/C20H28O6/c1-5-11(2)19(23)26-18-16(12(3)7-6-8-21)14(10-22)9-15-17(18)13(4)20(24)25-15/h5,12,15,17-18,21-22H,4,6-10H2,1-3H3/b11-5-/t12-,15+,17+,18+/m0/s1	C20H28O6	C\\C=C(\\C)C(=O)O[C@H]1[C@H]2[C@@H](CC(CO)=C1[C@@H](C)CCCO)OC(=O)C2=C	364.433				cas	52617-35-3;	;kegg	C09414;	;knapsack	C00003262;	;formula	C20H28O6
chebi:57756				sphingosine(1+)		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])CO	(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-aminium	300.49980	WWUZIQQURGPMPG-KRWOKUGFSA-O	InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m0/s1	sphing-4-enine	C18H38NO2		chebi:84410		formula	C18H38NO2
chebi:65007				gammaGluCys(4MeOI3M)Gly		InChI=1S/C20H26N4O7S/c1-31-15-4-2-3-13-18(15)11(7-22-13)9-32-10-14(19(28)23-8-17(26)27)24-16(25)6-5-12(21)20(29)30/h2-4,7,12,14,22H,5-6,8-10,21H2,1H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t12-,14-/m0/s1	L-gamma-glutamyl-S-[(4-methoxy-1H-indol-3-yl)methyl]-L-cysteinylglycine	VQCJUVLBCCMWJY-JSGCOSHPSA-N	COc1cccc2[nH]cc(CSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c12	L-gammaGlu-L-Cys-(4MeOI3M)-Gly	466.50800	S-(4-methoxyindol-3-ylmethyl)-glutathione	C20H26N4O7S		chebi:47923		formula	C20H26N4O7S
chebi:101638				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		InChI=1S/C23H28N2O7S/c1-25(2)22(27)12-16-11-19-18-10-14(4-9-20(18)32-23(19)21(13-26)31-16)24-33(28,29)17-7-5-15(30-3)6-8-17/h4-10,16,19,21,23-24,26H,11-13H2,1-3H3/t16-,19-,21-,23+/m1/s1	C23H28N2O7S	476.545	CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)OC	GJVLYDQXVFQAHZ-WACMXJRTSA-N		chebi:35358		lincs	LSM-13001;	;formula	C23H28N2O7S
chebi:60077				luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]		638.48450	O[C@H]1[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H](O)[C@@H]2O)C(O)=O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	Luteolin 7-O-beta-D-diglucuronide	luteolin-7-O-[beta-glucuronosyl-(1->2)-beta-glucuronide]	2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid	InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1	PBBVWJQPAZYQDB-DBFWEQBMSA-N	C27H26O18		chebi:25091	chebi:35692		beilstein	6362694;	;kegg	C12632;	;reaxys	6362694;	;formula	C27H26O18
chebi:71575				friedelane		KVSNMTUIMXZPLU-XOZXFAFYSA-N	InChI=1S/C30H52/c1-21-10-9-11-22-27(21,5)13-12-23-28(22,6)17-19-30(8)24-20-25(2,3)14-15-26(24,4)16-18-29(23,30)7/h21-24H,9-20H2,1-8H3/t21-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1	[H][C@@]12CCC[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C	C30H52	(4aR,6aR,6bS,8aR,9S,12aR,12bS,14aS,14bR)-2,2,4a,6a,8a,9,12b,14a-octamethyldocosahydropicene	412.73390				pmid	22224263;	;formula	C30H52;	;reaxys	2055185
chebi:84768				3-aminopropyl N-acetyl-6-O-sulfonato-beta-D-glucosaminide		C11H21N2O9S	NKBMTWFJKBBURQ-ISUQUUIWSA-M	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS([O-])(=O)=O)O[C@H]1OCCCN	InChI=1S/C11H22N2O9S/c1-6(14)13-8-10(16)9(15)7(5-21-23(17,18)19)22-11(8)20-4-2-3-12/h7-11,15-16H,2-5,12H2,1H3,(H,13,14)(H,17,18,19)/p-1/t7-,8-,9-,10-,11-/m1/s1	3-aminopropyl 2-acetamido-2-deoxy-6-O-sulfonato-beta-D-glucopyranoside	357.35800		chebi:58958		pmid	22846255;	;formula	C11H21N2O9S
chebi:128030				(1R)-1-(hydroxymethyl)-7-methoxy-1'-[oxo(2-pyrazinyl)methyl]-N-propan-2-yl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		FKOSOIDZXAWLFY-NRFANRHFSA-N	CC(C)NC(=O)N1CC2(CCN(CC2)C(=O)C3=NC=CN=C3)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC	492.571	InChI=1S/C26H32N6O4/c1-16(2)29-25(35)32-15-26(6-10-31(11-7-26)24(34)20-13-27-8-9-28-20)22-18-5-4-17(36-3)12-19(18)30-23(22)21(32)14-33/h4-5,8-9,12-13,16,21,30,33H,6-7,10-11,14-15H2,1-3H3,(H,29,35)/t21-/m0/s1	C26H32N6O4				lincs	LSM-39586;	;formula	C26H32N6O4
chebi:33915				aldotetrose		aldotetroses	aldotetrose		chebi:15693		formula	
chebi:86435				4-hydroxybenzoyl-AMP(1-)		466.31930	5'-O-{[(4-hydroxybenzoyl)oxy]phosphinato}adenosine	InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-1-3-9(23)4-2-8/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/p-1/t10-,12-,13-,16-/m1/s1	DMJCKNFAONBFQI-XNIJJKJLSA-M	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccc(O)cc2)[C@@H](O)[C@H]1O	C17H17N5O9P	4-hydroxybenzoyl-AMP				pmid	20553505;	;formula	C17H17N5O9P
chebi:51721				alpha,beta-unsaturated ketone		alpha,beta-unsaturated ketones		chebi:17087		
chebi:2488				Adifoline		C22H20N2O7	424.404	COC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1Cc1nc(cc3c4cc(O)ccc4n([C@@H]2C)c13)C(O)=O	DJWXVEDJWPDUBQ-DEALGVFLSA-N	Adifoline	InChI=1S/C22H20N2O7/c1-9-18-12(14(21(28)30-2)8-31-22(18)29)6-15-19-13(7-16(23-15)20(26)27)11-5-10(25)3-4-17(11)24(9)19/h3-5,7-9,12,18,22,25,29H,6H2,1-2H3,(H,26,27)/t9-,12-,18-,22+/m1/s1				cas	20072-28-0;	;kegg	C09020;	;knapsack	C00001674;	;formula	C22H20N2O7
chebi:121455				N-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-benzothiazole-2-carboxamide		322.343	FJTVSMDFNPODDK-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=NN=C(O2)NC(=O)C3=NC4=CC=CC=C4S3	InChI=1S/C16H10N4O2S/c21-13(15-17-11-8-4-5-9-12(11)23-15)18-16-20-19-14(22-16)10-6-2-1-3-7-10/h1-9H,(H,18,20,21)	C16H10N4O2S				lincs	LSM-32898;	;formula	C16H10N4O2S
chebi:77270				11-hydroxy-Delta(9)-tetrahydrocannabinol		(-)-11-hydroxy-Delta(9)-tetrahydrocannabinol	(-)-11-hydroxy-Delta(9)-THC	330.46110	YCBKSSAWEUDACY-IAGOWNOFSA-N	11-Hydroxytetrahydrocannabinol	CCCCCc1cc(O)c2[C@@H]3C=C(CO)CC[C@H]3C(C)(C)Oc2c1	11-OH-THC	C21H30O3	11-Hydroxy-delta(sup 9)tetrahydrocannabinol	InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3/t16-,17-/m1/s1	(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol	(6aR,10aR)-6a,7,8,10a-tetrahydro-1-hydroxy-6,6-dimethyl-3-pentyl-6H-dibenzo[b,d]pyran-9-methanol	11-Hydroxy-delta(9)-tetrahydrocannabinol				wikipedia	11-Hydroxy-THC;	;beilstein	4259929;	;hmdb	HMDB60906;	;formula	C21H30O3;	;cas	36557-05-8;	;reaxys	4697849;	;pmid	20630472	21871147	24185550
chebi:41774		chebi:9396	chebi:41767		tamoxifen		Tamoxifen	InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-	CC\\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1	NKANXQFJJICGDU-QPLCGJKRSA-N	tamoxifenum	C26H29NO	tamoxifeno	1-p-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene	2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine	tamoxifen	tamoxifene	Crisafeno	1-para-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene	trans-Tamoxifen	371.51460	Diemon	Apo-Tamox	(Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine	(Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine				wikipedia	Tamoxifen;	;cas	10540-29-1;	;kegg	C07108	D08559;	;hmdb	HMDB14813;	;formula	C26H29NO	371.51460;	;drugbank	DB00675;	;beilstein	2062020;	;patent	BE637389	US4536516	BE678807;	;pmid	18348622	14681337	14709804	7688593
chebi:126044				[(1R,2aR,8bR)-1-(hydroxymethyl)-2-[oxo(2-pyridinyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-4-ylmethanone		400.431	InChI=1S/C23H20N4O3/c28-14-20-21-16-5-1-2-7-18(16)26(22(29)15-8-11-24-12-9-15)13-19(21)27(20)23(30)17-6-3-4-10-25-17/h1-12,19-21,28H,13-14H2/t19-,20-,21+/m0/s1	C23H20N4O3	IBDAQUBWSFJDHC-PCCBWWKXSA-N	C1[C@H]2[C@H]([C@@H](N2C(=O)C3=CC=CC=N3)CO)C4=CC=CC=C4N1C(=O)C5=CC=NC=C5				lincs	LSM-37611;	;formula	C23H20N4O3
chebi:69982				Mammea C/AA		CCCCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)CC(C)C)c(O)c12	400.50790	XLQSXCISSFNQTD-UHFFFAOYSA-N	5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-6-(3-methylbutanoyl)-4-pentyl-2H-chromen-2-one	C24H32O5	InChI=1S/C24H32O5/c1-6-7-8-9-16-13-19(26)29-24-17(11-10-14(2)3)22(27)21(23(28)20(16)24)18(25)12-15(4)5/h10,13,15,27-28H,6-9,11-12H2,1-5H3				pmid	21214226;	;formula	C24H32O5
chebi:84866				(2S)-methylsuccinyl-CoA(5-)		C[C@@H](CC([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	876.59700	C26H37N7O19P3S	(2S)-methylsuccinyl-CoA	OUFHQHVVFSERRI-VKBDFPRVSA-I	InChI=1S/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t13-,14+,18+,19+,20-,24+/m0/s1				pmid	19703103;	;formula	C26H37N7O19P3S
chebi:99879				N-[(2R,4aS,12aR)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-thiophenecarboxamide		DZYZVJKKUJSUJU-VTZPFEBOSA-N	549.640	InChI=1S/C29H31N3O6S/c1-32-23-10-9-21(15-27(33)30-16-18-5-3-6-20(13-18)36-2)38-25(23)17-37-24-11-8-19(14-22(24)29(32)35)31-28(34)26-7-4-12-39-26/h3-8,11-14,21,23,25H,9-10,15-17H2,1-2H3,(H,30,33)(H,31,34)/t21-,23+,25+/m1/s1	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CS4)CC(=O)NCC5=CC(=CC=C5)OC	C29H31N3O6S				lincs	LSM-11258;	;formula	C29H31N3O6S
chebi:69834				subereamine A		CYWJABQUHPIUCD-HOSRBBHYSA-N	(E)-2-(3-(3-bromo-4-methoxyphenyl)acrylamido)-5-guanidinopentanoic acid	InChI=1S/C16H21BrN4O4/c1-25-13-6-4-10(9-11(13)17)5-7-14(22)21-12(15(23)24)3-2-8-20-16(18)19/h4-7,9,12H,2-3,8H2,1H3,(H,21,22)(H,23,24)(H4,18,19,20)/b7-5+/t12-/m1/s1	C16H21BrN4O4	413.26600	N2-[(2E)-3-(3-Bromo-4-methoxyphenyl)-2-propenoyl]-D-arginine	COc1ccc(\\C=C\\C(=O)N[C@H](CCCNC(N)=N)C(O)=O)cc1Br		chebi:51569		pmid	21542602;	;formula	C16H21BrN4O4
chebi:50164				gamma-glutamyl phosphate		InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)	227.10920	NC(CCC(=O)OP(O)(O)=O)C(O)=O	gamma-glutamyl dihydrogen phosphate	PJRXVIJAERNUIP-UHFFFAOYSA-N	2-amino-5-oxo-5-(phosphonooxy)pentanoic acid	C5H10NO7P	5-oxo-5-(phosphonooxy)norvaline				formula	C5H10NO7P
chebi:70170				Pitiprolamide		C49H72N6O10	CCC[C@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)C1(C)C)C(C)C)C(C)C)[C@H](C)Cc1ccccc1	905.13020	GDQDVTDPOBTBOA-AVSCPADHSA-N	InChI=1S/C49H72N6O10/c1-9-17-37-49(7,8)48(63)51-38(29(2)3)43(58)54-26-16-23-36(54)47(62)65-40(30(4)5)45(60)53-25-14-21-34(53)42(57)52-24-13-20-33(52)41(56)50-39(31(6)28-32-18-11-10-12-19-32)44(59)55-27-15-22-35(55)46(61)64-37/h10-12,18-19,29-31,33-40H,9,13-17,20-28H2,1-8H3,(H,50,56)(H,51,63)/t31-,33+,34+,35+,36+,37-,38+,39+,40+/m1/s1		chebi:35213		pmid	21138309;	;formula	C49H72N6O10
chebi:115570				N-(2-furanylmethylideneamino)-4-methyl-6-phenyl-2-pyrimidinamine		C16H14N4O	CC1=NC(=NC(=C1)C2=CC=CC=C2)NN=CC3=CC=CO3	HJJHAFQKCZPHLI-UHFFFAOYSA-N	278.309	InChI=1S/C16H14N4O/c1-12-10-15(13-6-3-2-4-7-13)19-16(18-12)20-17-11-14-8-5-9-21-14/h2-11H,1H3,(H,18,19,20)				lincs	LSM-27027;	;formula	C16H14N4O
chebi:117148				4-methoxy-N'-[(2-sulfanylidene-3-quinolinylidene)methyl]benzohydrazide		InChI=1S/C18H15N3O2S/c1-23-15-8-6-12(7-9-15)17(22)21-19-11-14-10-13-4-2-3-5-16(13)20-18(14)24/h2-11,19H,1H3,(H,21,22)	KSZMWNPBMILIJS-UHFFFAOYSA-N	C18H15N3O2S	COC1=CC=C(C=C1)C(=O)NNC=C2C=C3C=CC=CC3=NC2=S	337.397				lincs	LSM-28597;	;formula	C18H15N3O2S
chebi:114763				[[4-(diethylamino)phenyl]methylideneamino]urea		CCN(CC)C1=CC=C(C=C1)C=NNC(=O)N	C12H18N4O	InChI=1S/C12H18N4O/c1-3-16(4-2)11-7-5-10(6-8-11)9-14-15-12(13)17/h5-9H,3-4H2,1-2H3,(H3,13,15,17)	XPPDVSPFQAFILG-UHFFFAOYSA-N	234.298		chebi:23665		lincs	LSM-26225;	;formula	C12H18N4O
chebi:129733				1-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea		C28H35F3N4O4	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO	InChI=1S/C28H35F3N4O4/c1-17-13-35(18(2)16-36)26(37)22-5-4-6-23(25(22)39-24(17)15-34(3)14-19-7-8-19)33-27(38)32-21-11-9-20(10-12-21)28(29,30)31/h4-6,9-12,17-19,24,36H,7-8,13-16H2,1-3H3,(H2,32,33,38)/t17-,18-,24+/m0/s1	DGVXOYJWIGFWKL-LLJLJFOGSA-N	548.598				lincs	LSM-41284;	;formula	C28H35F3N4O4
chebi:5278				Garryine		343.504	InChI=1S/C22H33NO2/c1-14-15-4-5-17-21(12-15,18(14)24)9-6-16-20(2)7-3-8-22(16,17)13-23-10-11-25-19(20)23/h15-19,24H,1,3-13H2,2H3/t15?,16-,17-,18+,19?,20-,21-,22+/m1/s1	IVNWJNHFVISYHC-RXJQFMQKSA-N	C22H33NO2	C[C@]12CCC[C@@]3(CN4CCOC14)[C@@H]1CC[C@H]4C[C@@]1(CC[C@H]23)[C@@H](O)C4=C	Garryine				cas	561-51-3;	;kegg	C08685;	;knapsack	C00001641;	;formula	C22H33NO2
chebi:105177				N-(3-methoxyphenyl)-4-[(2-methyl-1-oxopropyl)amino]benzamide		C18H20N2O3	InChI=1S/C18H20N2O3/c1-12(2)17(21)19-14-9-7-13(8-10-14)18(22)20-15-5-4-6-16(11-15)23-3/h4-12H,1-3H3,(H,19,21)(H,20,22)	312.364	YXBNHYISADAXPP-UHFFFAOYSA-N	CC(C)C(=O)NC1=CC=C(C=C1)C(=O)NC2=CC(=CC=C2)OC		chebi:22702		lincs	LSM-16540;	;formula	C18H20N2O3
chebi:118660				2-[(2S,3S,6R)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(4-morpholinyl)propyl]acetamide		C22H30F2N4O5	C1COCCN1CCCNC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	468.495	InChI=1S/C22H30F2N4O5/c23-15-2-4-17(24)19(12-15)27-22(31)26-18-5-3-16(33-20(18)14-29)13-21(30)25-6-1-7-28-8-10-32-11-9-28/h2-5,12,16,18,20,29H,1,6-11,13-14H2,(H,25,30)(H2,26,27,31)/t16-,18-,20+/m0/s1	BZALQHWMPIGLLK-XKGZKEIXSA-N				lincs	LSM-30109;	;formula	C22H30F2N4O5
chebi:110188				2-acetyloxy-3-methylpentanoic acid [(3S,3aR,4R,5R)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-4-oxepanyl]-5-formyloxy-3-(3-furanyl)-7a-hydroxy-3a-methyl-7-methylene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] ester		804.832	NIDUTZAIIODVCH-FHNSGPDVSA-N	CCC(C)C(C(=O)O[C@H]1[C@@H](C(C(=C)C2([C@@]1([C@@H](CC2=O)C3=COC=C3)C)O)[C@]4([C@H](CC(=O)O[C@](C4CC(=O)OC)(C)COC(=O)C)OC(=O)C)C)OC=O)OC(=O)C	C40H52O17	InChI=1S/C40H52O17/c1-11-20(2)33(55-24(6)44)36(48)56-35-34(53-19-41)32(21(3)40(49)28(45)14-26(39(35,40)9)25-12-13-51-17-25)38(8)27(15-30(46)50-10)37(7,18-52-22(4)42)57-31(47)16-29(38)54-23(5)43/h12-13,17,19-20,26-27,29,32-35,49H,3,11,14-16,18H2,1-2,4-10H3/t20?,26-,27?,29-,32?,33?,34+,35-,37+,38+,39+,40?/m0/s1				lincs	LSM-21634;	;formula	C40H52O17
chebi:10055				Xamoterol		C16H25N3O5	InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)	339.387	Xamoterol	OC(CNCCNC(=O)N1CCOCC1)COc1ccc(O)cc1	DXPOSRCHIDYWHW-UHFFFAOYSA-N				cas	81801-12-9;	;kegg	C11775	D06328;	;formula	C16H25N3O5
chebi:51110				copper(II) sulfide		OMZSGWSJDCOLKM-UHFFFAOYSA-N	copper monosulfide	monocopper monosulfide	95.61200	CuS	copper(II) sulfide	Kupfer(II)-sulfid	[S--].[Cu++]	copper sulfide	copper(2+) sulfide	InChI=1S/Cu.S/q+2;-2	copper sulphide	cupric sulfide				cas	1317-40-4;	;gmelin	13690;	;formula	CuS
chebi:20971				D-galactosyl-N-acetyl-D-glucosaminyl-(1->3)-D-galactosyl-(1->4)-D-glucosylceramide		D-galactosyl-N-acetyl-D-glucosaminyl-(1->3)-D-galactosyl-(1->4)-D-glucosylceramides	D-galactosyl-N-acetyl-D-glucosaminyl-(1,3)-D-galactosyl-(1,4)-D-glucosylceramide		chebi:36507		formula	
chebi:17917		chebi:21222	chebi:13052	chebi:42174	chebi:6162		L-allysine		L-2-Aminoadipate 6-semialdehyde	[H]C(=O)CCC[C@H](N)C(O)=O	InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1	145.15648	GFXYTQPNNXGICT-YFKPBYRVSA-N	(S)-2-Amino-6-oxohexanoate	L-6-oxonorleucine	L-allysine	2-AMINO-6-OXO-HEXANOIC ACID	Allysine	L-Allysine	C6H11NO3	6-oxo-L-norleucine	(2S)-2-amino-6-oxohexanoic acid		chebi:22490	chebi:17027	chebi:83822		drugbank	DB02571;	;pdbechem	DO2;	;kegg	C04076;	;formula	C6H11NO3
chebi:21447				N,N,N-trimethyl-L-alanine		(S)-2-(trimethylammonio)propanoic acid	N,N,N-trimethyl-L-alanine	(S)-1-carboxy-N,N,N-trimethylethanaminium		chebi:25264		formula	
chebi:123868				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide		PQVSIMSGGSSCRI-MSZUUUALSA-N	594.765	C29H46N4O7S	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C	InChI=1S/C29H46N4O7S/c1-19-16-33(20(2)18-34)29(35)25-15-24(31(6)7)12-13-26(25)39-21(3)11-9-10-14-38-27(19)17-32(8)41(36,37)28-22(4)30-40-23(28)5/h12-13,15,19-21,27,34H,9-11,14,16-18H2,1-8H3/t19-,20-,21-,27+/m0/s1		chebi:24995		lincs	LSM-35310;	;formula	C29H46N4O7S
chebi:100453				LSM-11828		InChI=1S/C27H33F3N2O4/c1-18-14-32(19(2)16-33)26(35)23-11-7-6-10-22(23)21-9-5-4-8-20(21)17-36-24(18)15-31(3)25(34)12-13-27(28,29)30/h4-11,18-19,24,33H,12-17H2,1-3H3/t18-,19-,24+/m1/s1	C27H33F3N2O4	506.558	VGVIGMMHZQAXDN-IECBHUPTSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CCC(F)(F)F)[C@H](C)CO		chebi:29348		lincs	LSM-11828;	;formula	C27H33F3N2O4
chebi:97461				N-[(1R,3R,4aR,9aS)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide		C26H31N3O5	InChI=1S/C26H31N3O5/c30-15-23-25-21(12-19(33-23)13-24(31)28-17-6-2-1-3-7-17)20-11-18(8-9-22(20)34-25)29-26(32)16-5-4-10-27-14-16/h4-5,8-11,14,17,19,21,23,25,30H,1-3,6-7,12-13,15H2,(H,28,31)(H,29,32)/t19-,21-,23-,25+/m1/s1	465.542	CCIDSNZUNACLPU-YTAKYCMFSA-N	C1CCC(CC1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5				lincs	LSM-8840;	;formula	C26H31N3O5
chebi:117673				4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	610.828	InChI=1S/C35H54N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h7-9,14-15,17-18,21,26-28,33,40H,10-13,16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27-,28+,33+/m0/s1	C35H54N4O5	YHPMBPSGDQLXHP-JDONGJSOSA-N		chebi:24995		lincs	LSM-29122;	;formula	C35H54N4O5
chebi:31858				Mizoribine		C9H13N3O6	Mizoribine				cas	50924-49-7;	;kegg	D01392;	;formula	C9H13N3O6
chebi:48432				angiotensin II		angiotensinum II	1-8-angiotensin I	ang II	angiotensina II		chebi:48433		cas	11128-99-7
chebi:100058				N-[(2S,3R)-4-[[(2R)-1-hydroxypropan-2-yl]-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-methoxy-3-methylbutyl]-N-methylcyclopropanecarboxamide		InChI=1S/C22H32F3N3O4/c1-14(19(32-4)12-27(3)20(30)16-5-6-16)11-28(15(2)13-29)21(31)26-18-9-7-17(8-10-18)22(23,24)25/h7-10,14-16,19,29H,5-6,11-13H2,1-4H3,(H,26,31)/t14-,15-,19-/m1/s1	C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@@H](CN(C)C(=O)C2CC2)OC	459.503	GUZASBNVYSIPQO-SPYBWZPUSA-N	C22H32F3N3O4				lincs	LSM-11437;	;formula	C22H32F3N3O4
chebi:77991				aclacinomycin N zwitterion		C42H55NO15	InChI=1S/C42H55NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24-25,27-31,35,39-40,44-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,25-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1	CPUWOKRFRYWIHK-BPPBZOKFSA-N	CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC	(1R,2R,4S)-2-ethyl-2,7-dihydroxy-1-(methoxycarbonyl)-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-alpha-L-lyxo-hexopyranosyl}-3-(dimethylammonio)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracen-5-olate	813.88380	aclacinomycin N				formula	C42H55NO15
chebi:43863				N-[(4-\{[1,1-dimethyl-2-(phenylthio)ethyl]amino\}-3-nitrophenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide		N-[(4-{[1,1-dimethyl-2-(phenylsulfanyl)ethyl]amino}-3-nitrophenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide	N-[(4-{[1,1-dimethyl-2-(phenylthio)ethyl]amino}-3-nitrophenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide	596.76280	C30H36N4O5S2		chebi:35358	chebi:22702		pdbechem	LIU;	;formula	C30H36N4O5S2
chebi:16712		chebi:11050	chebi:402		(S)-3-sulfolactic acid		CQQGIWJSICOUON-UWTATZPHSA-N	C3H6O6S	O[C@H](CS(O)(=O)=O)C(O)=O	InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m1/s1	(2S)-2-hydroxy-3-sulfopropanoic acid	170.14100		chebi:38023		beilstein	2441637;	;kegg	C11499;	;formula	C3H6O6S
chebi:32132				dexamethasone sodium m-sulfobenzoate		Santeson	Dexamethasone metasulfobenzoate sodium	Dexamethasone-21-sulphobenzoate sodium	[Na+].[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)c3cccc(c3)S([O-])(=O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	InChI=1S/C29H33FO9S.Na/c1-16-11-22-21-8-7-18-13-19(31)9-10-26(18,2)28(21,30)23(32)14-27(22,3)29(16,35)24(33)15-39-25(34)17-5-4-6-20(12-17)40(36,37)38;/h4-6,9-10,12-13,16,21-23,32,35H,7-8,11,14-15H2,1-3H3,(H,36,37,38);/q;+1/p-1/t16-,21+,22+,23+,26+,27+,28+,29+;/m1./s1	sodium 3-[(9-fluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yloxy)carbonyl]benzenesulfonate	C29H32FO9S.Na	Dexamethasone sodium-m-sulfobenzoate	598.61315	C29H32FNaO9S	Dexamethazone metasulfobenzoate sodium	Dexapos	RPBJOYICBFNIMN-RDWMNNCQSA-M		chebi:36086		cas	3936-02-5;	;kegg	D01510;	;formula	C29H32FNaO9S	C29H32FO9S.Na
chebi:83645				2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide		C15H22ClNO2	283.79400	InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3	2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide	CCc1cccc(C)c1N(C(C)COC)C(=O)CCl	WVQBLGZPHOPPFO-UHFFFAOYSA-N		chebi:25698		lincs	LSM-4435;	;formula	C15H22ClNO2
chebi:15694		chebi:355	chebi:11014	chebi:18678		(R)-S-lactoylglutathione		S-D-Lactoylglutathione	379.38600	InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1	(R)-S-Lactoylglutathione	C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	C13H21N3O8S	S-lactoylglutathione	VDYDCVUWILIYQF-CSMHCCOUSA-N	S-[(2R)-2-hydroxypropanoyl]-gamma-L-glutamyl-L-cysteinylglycine				cas	25138-66-3;	;kegg	C03451;	;hmdb	HMDB01066;	;formula	C13H21N3O8S;	;beilstein	1717478;	;reaxys	1717478;	;metacyc	S-LACTOYL-GLUTATHIONE;	;knapsack	C00019550;	;pmid	3123469	10397839
chebi:111654				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		TWHSADQACYCNBZ-GLJUWKHASA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CNC)[C@@H](C)CO	C21H27N5O4	InChI=1S/C21H27N5O4/c1-13-11-26(14(2)12-27)21(29)15-5-4-6-16(19(15)30-18(13)10-22-3)25-20(28)17-9-23-7-8-24-17/h4-9,13-14,18,22,27H,10-12H2,1-3H3,(H,25,28)/t13-,14+,18+/m1/s1	413.471		chebi:37622		lincs	LSM-23068;	;formula	C21H27N5O4
chebi:51875				p-nitrophenyl dimethylsulfamate		ABMFUZRWANUQNU-UHFFFAOYSA-N	4-nitrophenyl dimethylsulfamate	C8H10N2O5S	246.24000	InChI=1S/C8H10N2O5S/c1-9(2)16(13,14)15-8-5-3-7(4-6-8)10(11)12/h3-6H,1-2H3	p-Nitrophenyl dimethylsulphamate	CN(C)S(=O)(=O)Oc1ccc(cc1)[N+]([O-])=O				cas	1142-27-4;	;beilstein	1985895;	;formula	C8H10N2O5S
chebi:30719				citraconate(2-)		C5H4O4	2-Methylmaleate	C\\C(=C\\C([O-])=O)C([O-])=O	2-methylmaleate	Citraconate	InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2-	128.08290	HNEGQIOMVPPMNR-IHWYPQMZSA-L		chebi:28965		drugbank	DB04734;	;kegg	C02226;	;metacyc	2-METHYLMALEATE;	;formula	C5H4O4
chebi:79727				3-Hydroxyestra-1,3,5(10)-trien-16-one		VUQQUDLAAJRNMK-ZJPYXAASSA-N	270.36610	InChI=1S/C18H22O2/c1-18-7-6-15-14-5-3-12(19)8-11(14)2-4-16(15)17(18)9-13(20)10-18/h3,5,8,15-17,19H,2,4,6-7,9-10H2,1H3/t15-,16-,17+,18-/m1/s1	C18H22O2	C[C@@]12CC(=O)C[C@H]1[C@@H]1CCc3cc(O)ccc3[C@H]1CC2				kegg	C15215;	;formula	C18H22O2
chebi:72360				phosphatidylethanolamine 44:0-OH		C49H98NO9P	PE(44:0-OH)	876.2824	phosphatidylethanolamine(44:0-OH)	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PE 44:0-OH		chebi:64612		formula	C49H98NO9P
chebi:71087				N-(2-hydroxyheptadecanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		1-O-beta-D-glucosyl-4-hydroxy-N-(2-hydroxyheptadecanoyl)-15-methylhexadecasphinganine	734.05600	C40H79NO10	InChI=1S/C40H79NO10/c1-4-5-6-7-8-9-10-11-12-13-18-21-24-27-33(44)39(49)41-31(29-50-40-38(48)37(47)36(46)34(28-42)51-40)35(45)32(43)26-23-20-17-15-14-16-19-22-25-30(2)3/h30-38,40,42-48H,4-29H2,1-3H3,(H,41,49)/t31-,32+,33?,34+,35-,36+,37-,38+,40+/m0/s1	CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	IASAEYOEVYOEPO-QBGPOMDUSA-N		chebi:70814		formula	C40H79NO10
chebi:63241				(9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate		RWKJTIHNYSIIHW-RWUWUJKWSA-M	C18H29O4	InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+/t17-/m0/s1	9(R)-HPOT(1-)	(9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid anion	309.42050	CC\\C=C/C\\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO	(9R,10E,12Z,15Z)-9-hydroperoxy-10,12,15-octadecatrienoate	(10E,12Z,15Z)-(9R)-9-hydroperoxyoctadeca-10,12,15-trienoate	9(R)-HpOTrE(1-)	(9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate		chebi:63239		pmid	18439634	20043865	18031288;	;formula	C18H29O4
chebi:90110				Methyl violet 2B free base		N,N,N',N'-Tetramethylpararosaniline	C1(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C=CC(=N)C=C1	4,4'-[(4-iminocyclohexa-2,5-dien-1-ylidene)methylene]bis(N,N-dimethylaniline)	343.466	XYSSGYHHAUSTHC-UHFFFAOYSA-N	InChI=1S/C23H25N3/c1-25(2)21-13-7-18(8-14-21)23(17-5-11-20(24)12-6-17)19-9-15-22(16-10-19)26(3)4/h5-16,24H,1-4H3	C23H25N3		chebi:24783		cas	133502-50-8;	;reaxys	20341768;	;formula	C23H25N3
chebi:104426				N-[(5S,6S,9R)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C27H43N3O4/c1-6-26(31)28-22-12-13-23-24(14-22)34-18-20(3)30(16-21-10-8-7-9-11-21)15-19(2)25(33-5)17-29(4)27(23)32/h12-14,19-21,25H,6-11,15-18H2,1-5H3,(H,28,31)/t19-,20+,25+/m0/s1	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3CCCCC3)C)OC)C	YJDVPIUPODSEFW-WZOHSFFVSA-N	C27H43N3O4	473.649		chebi:24995		lincs	LSM-15790;	;formula	C27H43N3O4
chebi:117083				5-(4-methoxyphenyl)-7-(4-methylphenyl)-1,7-dihydrotetrazolo[1,5-a]pyrimidine		InChI=1S/C18H17N5O/c1-12-3-5-14(6-4-12)17-11-16(19-18-20-21-22-23(17)18)13-7-9-15(24-2)10-8-13/h3-11,17H,1-2H3,(H,19,20,22)	319.361	CC1=CC=C(C=C1)C2C=C(N=C3N2NN=N3)C4=CC=C(C=C4)OC	C18H17N5O	FJQYKMPHCPKIQF-UHFFFAOYSA-N		chebi:51683		lincs	LSM-28530;	;formula	C18H17N5O
chebi:101408				2-[(2R,4aS,12aR)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CC(=O)OC	InChI=1S/C23H25FN2O7S/c1-26-19-9-6-16(12-22(27)31-2)33-21(19)13-32-20-10-5-15(11-18(20)23(26)28)25-34(29,30)17-7-3-14(24)4-8-17/h3-5,7-8,10-11,16,19,21,25H,6,9,12-13H2,1-2H3/t16-,19+,21+/m1/s1	QOIMCQVGUSYUFV-PBEJRMEISA-N	C23H25FN2O7S	492.519		chebi:35358		lincs	LSM-12771;	;formula	C23H25FN2O7S
chebi:5853				ibogamine		LRLCVRYKAFDXKU-YGOSVGOTSA-N	Ibogamine	[H][C@@]12C[C@H]3C[C@H](CC)[C@]1([H])N(CCc1c2[nH]c2ccccc12)C3	ibogamine	InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13+,16+,19+/m1/s1	280.40734	C19H24N2				cas	481-87-8;	;beilstein	5753131	26631;	;kegg	C09215;	;knapsack	C00001742;	;formula	C19H24N2
chebi:34915				Phenolphthalin		InChI=1S/C20H16O4/c21-15-9-5-13(6-10-15)19(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)20(23)24/h1-12,19,21-22H,(H,23,24)	320.339	Phenolphthalin	C20H16O4	FFFPYJTVNSSLBQ-UHFFFAOYSA-N	OC(=O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1		chebi:22723		cas	81-90-3;	;kegg	C14223;	;formula	C20H16O4
chebi:2317				8-epiiridodial lactol		168.23284	OJGPEAXUHQRLNC-PEBGCTIMSA-N	InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8-,9-,10-/m1/s1	[H][C@]12CC[C@@H](C)[C@@]1([H])[C@H](O)OC=C2C	(1R,4aS,7R,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol	C10H16O2	8-Epiiridodial		chebi:38131		beilstein	6500409;	;kegg	C11651;	;reaxys	6500409;	;formula	C10H16O2;	;lipid_maps_instance	LMPR0102070022
chebi:85905				cobalt(II)-factor IV		CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=CC4=[N+]5C(=CC6=[N+]7C(=CC8=[N+]9C(=C(CC(O)=O)[C@@]8(C)CCC(O)=O)C12N3[Co--]579)C(CCC(O)=O)=C6CC(O)=O)[C@@H](CCC(O)=O)[C@]4(C)CC(O)=O	InChI=1S/C44H50N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15-17,20,23-24H,5-14,18-19H2,1-4H3,(H8,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-1/t20?,23-,24-,41-,42+,43+,44?;/m1./s1	948.80970	ZDUIHCOHHVRNFY-AJSUAYSOSA-M	C44H49CoN4O16		chebi:23389		pmid	16198574;	;formula	C44H49CoN4O16
chebi:124852				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		DAPIBIRMBOQELH-PFPZSTESSA-N	C29H41N3O5S	543.720	InChI=1S/C29H41N3O5S/c1-21-17-32(22(2)20-33)29(34)26-16-24(30-38(35,36)25-12-8-5-9-13-25)14-15-27(26)37-28(21)19-31(3)18-23-10-6-4-7-11-23/h5,8-9,12-16,21-23,28,30,33H,4,6-7,10-11,17-20H2,1-3H3/t21-,22+,28+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO		chebi:35358		lincs	LSM-36294;	;formula	C29H41N3O5S
chebi:99020				N-[(2S,3S,6R)-6-[2-(4-cyclohexyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-methoxybenzenesulfonamide		478.607	COC1=CC=CC=C1S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCN3C=C(N=N3)C4CCCCC4	HBWIVVUPODMQBV-XQBPLPMBSA-N	InChI=1S/C23H34N4O5S/c1-31-21-9-5-6-10-23(21)33(29,30)25-19-12-11-18(32-22(19)16-28)13-14-27-15-20(24-26-27)17-7-3-2-4-8-17/h5-6,9-10,15,17-19,22,25,28H,2-4,7-8,11-14,16H2,1H3/t18-,19+,22-/m1/s1	C23H34N4O5S				lincs	LSM-10399;	;formula	C23H34N4O5S
chebi:75276				ikarugamycin		(2R,3R,3aS,5aR,5bR,7Z,14S,19E,20aR,21aR,21bR)-3-ethyl-22-hydroxy-2-methyl-2,3,3a,5a,5b,6,10,11,12,13,14,15,20a,21,21a,21b-hexadecahydro-1H-14,17-(metheno)-as-indaceno[3,2-k][1,6]diazacycloheptadecine-9,16,18(17H)-trione	WSUGGLXIPUHOSG-KTVMMZQWSA-N	InChI=1S/C29H38N2O4/c1-3-18-16(2)14-22-20(18)10-11-21-19-6-4-8-26(33)30-13-5-7-24-28(34)27(29(35)31-24)25(32)12-9-17(19)15-23(21)22/h4,8-12,16-24,34H,3,5-7,13-15H2,1-2H3,(H,30,33)(H,31,35)/b8-4-,12-9+/t16-,17+,18-,19-,20+,21-,22+,23+,24+/m1/s1	478.62300	[H][C@@]12CCCNC(=O)\\C=C/C[C@]3([H])[C@]([H])(C[C@]4([H])[C@@]5([H])C[C@@H](C)[C@@H](CC)[C@]5([H])C=C[C@]34[H])\\C=C\\C(=O)C(C(=O)N1)=C2O	C29H38N2O4		chebi:24995	chebi:51689		cas	36531-78-9;	;patent	GB2120098;	;pmid	1572375	11160755	23584286	21392513	4625358;	;formula	C29H38N2O4;	;reaxys	771794
chebi:106851				4-[[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid		JGZXBABAHUXSMS-QXFFIUSXSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O	InChI=1S/C32H47N3O6/c1-22-18-35(23(2)21-36)31(37)28-17-27(33(4)5)14-15-29(28)41-24(3)9-7-8-16-40-30(22)20-34(6)19-25-10-12-26(13-11-25)32(38)39/h10-15,17,22-24,30,36H,7-9,16,18-21H2,1-6H3,(H,38,39)/t22-,23+,24+,30+/m0/s1	569.733	C32H47N3O6		chebi:24995		lincs	LSM-18206;	;formula	C32H47N3O6
chebi:108406				[4-(4-bromo-2-chlorophenyl)sulfonyl-1-piperazinyl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone		C1CN(CCN1C(=O)C2=CC=CNC2=S)S(=O)(=O)C3=C(C=C(C=C3)Br)Cl	C16H15BrClN3O3S2	476.798	FUEWFIVAKBVWAB-UHFFFAOYSA-N	InChI=1S/C16H15BrClN3O3S2/c17-11-3-4-14(13(18)10-11)26(23,24)21-8-6-20(7-9-21)16(22)12-2-1-5-19-15(12)25/h1-5,10H,6-9H2,(H,19,25)		chebi:35358		lincs	LSM-19782;	;formula	C16H15BrClN3O3S2
chebi:122263				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S,5R,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide		C22H25FN2O7S	InChI=1S/C22H25FN2O7S/c23-15-2-1-3-17(9-15)33(28,29)25-18-6-5-16(32-21(18)12-26)10-22(27)24-11-14-4-7-19-20(8-14)31-13-30-19/h1-4,7-9,16,18,21,25-26H,5-6,10-13H2,(H,24,27)/t16-,18+,21-/m0/s1	NHCHTYGGSDNPNS-CDXJDZJCSA-N	480.508	C1C[C@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC3=C(C=C2)OCO3)CO)NS(=O)(=O)C4=CC=CC(=C4)F				lincs	LSM-33706;	;formula	C22H25FN2O7S
chebi:113336				4-fluoro-N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		OOPGLCWBUZVAMU-WWMYMODYSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO	InChI=1S/C22H32FN5O5S/c1-16-12-27(17(2)14-29)22(30)5-4-10-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,11,16-17,21,29H,4-5,10,12-15H2,1-3H3/t16-,17+,21+/m1/s1	C22H32FN5O5S	497.585		chebi:24995		lincs	LSM-24747;	;formula	C22H32FN5O5S
chebi:113136				7-methoxy-2-[4-[(2-methylphenyl)-oxomethyl]-1-piperazinyl]-3-quinolinecarbonitrile		ACCCNIRLLPIOTR-UHFFFAOYSA-N	386.447	C23H22N4O2	CC1=CC=CC=C1C(=O)N2CCN(CC2)C3=NC4=C(C=CC(=C4)OC)C=C3C#N	InChI=1S/C23H22N4O2/c1-16-5-3-4-6-20(16)23(28)27-11-9-26(10-12-27)22-18(15-24)13-17-7-8-19(29-2)14-21(17)25-22/h3-8,13-14H,9-12H2,1-2H3				lincs	LSM-24547;	;formula	C23H22N4O2
chebi:98115				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]methanesulfonamide		CN1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C	LHGLZDQGJZRLBC-ODZKNYGOSA-N	439.528	C20H29N3O6S	InChI=1S/C20H29N3O6S/c1-22-5-7-23(8-6-22)19(25)11-14-10-16-15-9-13(21-30(2,26)27)3-4-17(15)29-20(16)18(12-24)28-14/h3-4,9,14,16,18,20-21,24H,5-8,10-12H2,1-2H3/t14-,16-,18-,20+/m1/s1		chebi:35358		lincs	LSM-9494;	;formula	C20H29N3O6S
chebi:26333				prostaglandin		prostaglandins	prostaglandin		chebi:26347		cas	11000-26-3;	;formula	;	;lipid_maps_class	LMFA0301
chebi:104718				N-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		InChI=1S/C33H49N3O6S/c1-23-9-14-29(15-10-23)43(39,40)34-28-13-16-31-30(18-28)33(38)36(25(3)22-37)19-24(2)32(21-35(5)20-27-11-12-27)41-17-7-6-8-26(4)42-31/h9-10,13-16,18,24-27,32,34,37H,6-8,11-12,17,19-22H2,1-5H3/t24-,25+,26+,32+/m1/s1	C33H49N3O6S	IJPCFLZWEMVLEC-UJFVLINRSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4CC4	615.826		chebi:24995		lincs	LSM-16081;	;formula	C33H49N3O6S
chebi:30537				triphenylstannane		hydridotriphenyltin	triphenyltin	C18H16Sn	triphenylstannane	triphenyltin hydride	NFHRNKANAAGQOH-UHFFFAOYSA-N	351.02964	SnHPh3	[H][Sn](c1ccccc1)(c1ccccc1)c1ccccc1	[SnHPh3]	InChI=1S/3C6H5.Sn.H/c3*1-2-4-6-5-3-1;;/h3*1-5H;;				cas	892-20-6;	;beilstein	3544353;	;gmelin	6741;	;formula	C18H16Sn
chebi:65713				cystodytin G		C23H21N3O3	COC(CNC(=O)C(\\C)=C\\C)C1=CC(=O)c2nccc3c4ccccc4nc1c23	InChI=1S/C23H21N3O3/c1-4-13(2)23(28)25-12-19(29-3)16-11-18(27)22-20-15(9-10-24-22)14-7-5-6-8-17(14)26-21(16)20/h4-11,19H,12H2,1-3H3,(H,25,28)/b13-4+	(2E)-N-[2-methoxy-2-(4-oxo-4H-pyrido[2,3,4-kl]acridin-6-yl)ethyl]-2-methylbut-2-enamide	JVXRZQHXFSTRRG-YIXHJXPBSA-N	387.43110		chebi:51751	chebi:25698	chebi:51689		chemspider	10473436;	;pmid	1812214;	;formula	C23H21N3O3
chebi:77716				oxymetazoline(1+)		C16H25N2O	2-(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl)-4,5-dihydro-1H-imidazol-1-ium	InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)/p+1	WYWIFABBXFUGLM-UHFFFAOYSA-O	Cc1cc(c(O)c(C)c1CC1=[NH+]CCN1)C(C)(C)C	261.38200				formula	C16H25N2O
chebi:103461				N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C27H43N5O6S/c1-19-14-32(20(2)17-33)27(34)23-13-22(29-39(35,36)26-16-31(6)18-28-26)10-11-24(23)38-21(3)9-7-8-12-37-25(19)15-30(4)5/h10-11,13,16,18-21,25,29,33H,7-9,12,14-15,17H2,1-6H3/t19-,20+,21-,25+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)C	C27H43N5O6S	ULMVXXWMSACXHE-QDMVCWPOSA-N	565.727		chebi:24995		lincs	LSM-14805;	;formula	C27H43N5O6S
chebi:9691				Trichostachine		C16H17NO3	O=C(\\C=C\\C=C\\c1ccc2OCOc2c1)N1CCCC1	GQIJYUMTOUBHSH-IJIVKGSJSA-N	InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1+,6-2+	271.312	Trichostachine				cas	25924-78-1;	;kegg	C10174;	;knapsack	C00002076;	;formula	C16H17NO3
chebi:114427				3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-(4-bromophenyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone		HBWODEHDAGXJPE-UHFFFAOYSA-N	498.340	InChI=1S/C21H23BrF3N5O/c22-14-5-3-13(4-6-14)17-10-18(21(23,24)25)30-19(27-17)16(11-26-30)20(31)29-9-8-28-7-1-2-15(28)12-29/h3-6,11,15,17-18,26H,1-2,7-10,12H2	C21H23BrF3N5O	C1CC2CN(CCN2C1)C(=O)C3=CNN4C3=NC(CC4C(F)(F)F)C5=CC=C(C=C5)Br				lincs	LSM-25888;	;formula	C21H23BrF3N5O
chebi:107121				N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-3-isoxazolyl)butanediamide		CC1=CC(=NO1)NC(=O)CCC(=O)N(CC2=CC3=C(C=C2)OCO3)CC(=O)NC4CCCC4	InChI=1S/C23H28N4O6/c1-15-10-20(26-33-15)25-21(28)8-9-23(30)27(13-22(29)24-17-4-2-3-5-17)12-16-6-7-18-19(11-16)32-14-31-18/h6-7,10-11,17H,2-5,8-9,12-14H2,1H3,(H,24,29)(H,25,26,28)	C23H28N4O6	456.493	DDJRNJGPHNFEIV-UHFFFAOYSA-N				lincs	LSM-18475;	;formula	C23H28N4O6
chebi:89481				Bisnorbiotin		216.259	InChI=1S/C8H12N2O3S/c11-6(12)2-1-5-7-4(3-14-5)9-8(13)10-7/h4-5,7H,1-3H2,(H,11,12)(H2,9,10,13)/t4-,5-,7-/m0/s1	[3aS-(3aa,4b,6aa)]-hexahydro-2-oxo-1H-Thieno[3,4-D]imidazole-4-propanoate	[3aS-(3aa,4b,6aa)]-hexahydro-2-oxo-1H-Thieno[3,4-D]imidazole-4-propanoic acid	Hexahydro-2-oxo-1H-Thieno[3,4-D]imidazole-4-propionic acid	C8H12N2O3S	QDFGCLSCEPNVQP-VPLCAKHXSA-N	3-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]propanoic acid	S1[C@@H](CCC(O)=O)[C@]2(NC(=O)N[C@]2(C1)[H])[H]		chebi:48847		cas	16968-98-2;	;hmdb	HMDB04821;	;pmid	9022537	9042824	9039841;	;formula	C8H12N2O3S
chebi:112769				2-[6-oxo-3-(2-phenylethenyl)-1-pyridazinyl]acetic acid ethyl ester		C16H16N2O3	284.310	InChI=1S/C16H16N2O3/c1-2-21-16(20)12-18-15(19)11-10-14(17-18)9-8-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3	CCOC(=O)CN1C(=O)C=CC(=N1)C=CC2=CC=CC=C2	YXLIKPYHIMEPBQ-UHFFFAOYSA-N		chebi:46874		lincs	LSM-24179;	;formula	C16H16N2O3
chebi:95979				N-[[(4S,5S)-8-(2-cyclopropylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzamide		514.611	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CC3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO	C27H31FN2O5S	VIOYSSVCFLGZJY-XHNVNVPESA-N	InChI=1S/C27H31FN2O5S/c1-18-15-30(19(2)17-31)36(33,34)26-12-11-21(10-9-20-7-8-20)13-24(26)35-25(18)16-29(3)27(32)22-5-4-6-23(28)14-22/h4-6,11-14,18-20,25,31H,7-8,15-17H2,1-3H3/t18-,19-,25+/m0/s1				lincs	LSM-7358;	;formula	C27H31FN2O5S
chebi:92715				1-(2-naphthalenyl)-3-[(phenylmethyl)-propan-2-ylamino]-1-propanone		C23H25NO	InChI=1S/C23H25NO/c1-18(2)24(17-19-8-4-3-5-9-19)15-14-23(25)22-13-12-20-10-6-7-11-21(20)16-22/h3-13,16,18H,14-15,17H2,1-2H3	331.452	JSASWRWALCMOQP-UHFFFAOYSA-N	CC(C)N(CCC(=O)C1=CC2=CC=CC=C2C=C1)CC3=CC=CC=C3				lincs	LSM-2900;	;formula	C23H25NO
chebi:57620				poly(ribitol phosphate) polyanion		C6H14O7P	poly{[(1S,2S,3R)-1,2,3-trihydroxybutane-1,4-diyl]oxyphosphinatooxy}	229.14490	poly(ribitol phosphate) anion	poly(ribitol phosphate)				formula	C6H14O7P
chebi:125138				(1S,5R)-7-[4-(3-methoxyphenyl)phenyl]-3-(phenylmethyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane		BBZOKLBYXCKCPD-XMGLRAKGSA-N	C25H26N2O3S	434.553	COC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)S(=O)(=O)CC5=CC=CC=C5	InChI=1S/C25H26N2O3S/c1-30-22-9-5-8-21(14-22)19-10-12-20(13-11-19)25-23-15-27(16-24(25)26-23)31(28,29)17-18-6-3-2-4-7-18/h2-14,23-26H,15-17H2,1H3/t23-,24+,25?				lincs	LSM-36600;	;formula	C25H26N2O3S
chebi:16003		chebi:319	chebi:18660		(R)-3-(4-hydroxyphenyl)lactic acid		O[C@H](Cc1ccc(O)cc1)C(O)=O	InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m1/s1	C9H10O4	182.17330	JVGVDSSUAVXRDY-MRVPVSSYSA-N	(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid		chebi:17385		beilstein	6115695;	;pdbechem	34H;	;kegg	C03964;	;formula	C9H10O4
chebi:132743				lysophosphatidic acid 14:0		C17H35O7P	170.058	PA 14:0_0:0	Lysophosphatidic acid(14:0)	LPA 14:0	LPA(14:0)	[C@](CO*)(O*)([H])COP(O)(=O)O		chebi:132742		formula	C17H35O7P
chebi:71952				dactolisib		469.53650	BEZ-235	Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1	NVP BEZ235	BEZ 235	NVP-BEZ235	BEZ235	NVP-BEZ 235	C30H23N5O	2-methyl-2-{4-[3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl]phenyl}propanenitrile	InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3	NVPBEZ235	JOGKUKXHTYWRGZ-UHFFFAOYSA-N		chebi:18379		lincs	LSM-4255;	;formula	C30H23N5O;	;cas	915019-65-7;	;patent	WO2008064093	WO2006122806;	;pmid	23215722	22415236	22355272	23077520	23343422	23319457	23232026	22989521	23319394	22560334	22895065	22920938	22154651	22858987	22960230	22020918	22662154	23300274	22218692	22287733	22401294	22727754	23321494	22452803	22299028;	;reaxys	12748665
chebi:94144				5-[(2-cyanoethylthio)methyl]-2-benzofurancarboxylic acid		C13H11NO3S	JEPRUQPUBMTDSJ-UHFFFAOYSA-N	InChI=1S/C13H11NO3S/c14-4-1-5-18-8-9-2-3-11-10(6-9)7-12(17-11)13(15)16/h2-3,6-7H,1,5,8H2,(H,15,16)	C1=CC2=C(C=C1CSCCC#N)C=C(O2)C(=O)O	261.298				lincs	LSM-4757;	;formula	C13H11NO3S
chebi:16908		chebi:7423	chebi:44216	chebi:13395	chebi:21902	chebi:13396		NADH		Reduced nicotinamide adenine dinucleotide	BOPGDPNILDQYTO-NNYOXOHSSA-N	NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	DPNH	NADH	1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE	nicotinamide adenine dinucleotide (reduced)	InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	adenosine 5'-{3-[1-(3-carbamoyl-1,4-dihydropyridin-1-yl)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}	C21H29N7O14P2	665.44126		chebi:13392	chebi:13389		wikipedia	Nicotinamide_adenine_dinucleotide;	;pdbechem	NAI;	;kegg	C00004;	;formula	C21H29N7O14P2;	;beilstein	79324;	;knapsack	C00019343;	;reaxys	79324;	;cas	58-68-4;	;hmdb	HMDB01487;	;come	MOL000027;	;gmelin	544241;	;drugbank	DB00157;	;pmid	19459318	11259315
chebi:116573				1-[4-(4-chlorophenyl)sulfonyl-1-piperazinyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio]ethanone		CC1=CC(=NC2=NN=C(N12)SCC(=O)N3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)Cl)C	C19H21ClN6O3S2	PDDXDBGCCXRJGU-UHFFFAOYSA-N	480.994	InChI=1S/C19H21ClN6O3S2/c1-13-11-14(2)26-18(21-13)22-23-19(26)30-12-17(27)24-7-9-25(10-8-24)31(28,29)16-5-3-15(20)4-6-16/h3-6,11H,7-10,12H2,1-2H3		chebi:35358		lincs	LSM-28028;	;formula	C19H21ClN6O3S2
chebi:32619				L-leucinate		L-leucinate	CC(C)C[C@H](N)C([O-])=O	InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t5-/m0/s1	(2S)-2-amino-4-methylpentanoate	C6H12NO2	L-leucine anion	130.16502	ROHFNLRQFUQHCH-YFKPBYRVSA-M		chebi:59814	chebi:32627		beilstein	3537983;	;gmelin	326784;	;formula	C6H12NO2
chebi:70980				(R)-lactoyl-CoA(4-)		835.56500	D-lactoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[((2R)-2-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	(R)-lactoyl-coenzyme A(4-)	D-lactoyl-coenzyme A(4-)	C24H36N7O18P3S	VIWKEBOLLIEAIL-AGCMQPJKSA-J	(R)-lactoyl-CoA	InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t12-,13-,16-,17-,18+,22-/m1/s1	C[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:57382		pmid	1597194;	;formula	C24H36N7O18P3S;	;metacyc	D-LACTOYL-COA
chebi:58922				Ile(5)-angiotensin II (1-7) dizwitterion		C41H62N12O11	PVHLMTREZMEJCG-GDTLVBQBSA-N	InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC([O-])=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=O	899.00480				formula	C41H62N12O11
chebi:130381				LSM-41930		NJFOSNPDZVFYRA-YADHBBJMSA-N	411.538	InChI=1S/C24H33N3O3/c1-3-7-18-10-12-19(13-11-18)22-21(14-28)27(17(2)29)24(22)15-26(16-24)23(30)25-20-8-5-4-6-9-20/h3,7,10-13,20-22,28H,4-6,8-9,14-16H2,1-2H3,(H,25,30)/t21-,22+/m1/s1	C24H33N3O3	CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)NC4CCCCC4)C(=O)C)CO				lincs	LSM-41930;	;formula	C24H33N3O3
chebi:115390				N-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	IPCOCSCQFWJAQB-SXGZJXTBSA-N	InChI=1S/C22H33N3O6/c1-14-10-25(16(3)26)15(2)12-31-19-8-7-17(23-21(27)13-29-5)9-18(19)22(28)24(4)11-20(14)30-6/h7-9,14-15,20H,10-13H2,1-6H3,(H,23,27)/t14-,15-,20+/m1/s1	C22H33N3O6	435.515		chebi:24995		lincs	LSM-26847;	;formula	C22H33N3O6
chebi:27040				trans-2-carboxybenzylidenepyruvate(2-)		trans-2-carboxybenzylidenepyruvate anion	[O-]C(=O)C(=O)\\C=C\\c1ccccc1C([O-])=O	(E)-2-carboxybenzalpyruvate	218.16230	(E)-2-carboxybenzylidenepyruvate	trans-2-carboxybenzylidenepyruvate dianion	2-[(E)-3-carboxylato-3-oxoprop-1-en-1-yl]benzoate	APKXMKWCGDBYNV-AATRIKPKSA-L	2-[(1E)-3-carboxylato-3-oxoprop-1-en-1-yl]benzoate	InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b6-5+	(3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate	C11H6O5	trans-2-carboxybenzalpyruvate		chebi:28965		kegg	C01275;	;formula	C11H6O5
chebi:15794		chebi:2062	chebi:12130	chebi:20574		juglone		InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H	juglone	Oc1cccc2C(=O)C=CC(=O)c12	174.15284	Juglone	8-hydroxy-1,4-naphthoquinone	C10H6O3	5-hydroxy-1,4-naphthoquinone	5-hydroxy-1,4-naphthalenedione	KQPYUDDGWXQXHS-UHFFFAOYSA-N	5-Hydroxy-1,4-naphthoquinone		chebi:132157		beilstein	1909764;	;pdbechem	JUG;	;kegg	C03840;	;gmelin	219094;	;formula	C10H6O3;	;cas	481-39-0;	;knapsack	C00000144
chebi:112950				LSM-24360		C18H13ClN6OS	396.855	InChI=1S/C18H13ClN6OS/c19-10-4-2-1-3-7(10)8-5-11(26)24-18-12(8)15-13(17(23)27-18)14(21)9(6-20)16(22)25-15/h1-4,8H,5,21,23H2,(H2,22,25)	C1C(C2=C3C(=C(SC2=NC1=O)N)C(=C(C(=N3)N)C#N)N)C4=CC=CC=C4Cl	DDGBHJLJLPZPIM-UHFFFAOYSA-N				lincs	LSM-24360;	;formula	C18H13ClN6OS
chebi:120281				2-[(2R,3R,6R)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		COC(=O)C[C@@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2	305.326	C16H19NO5	GVTOYTHYWUUIIC-MJBXVCDLSA-N	InChI=1S/C16H19NO5/c1-21-15(19)9-12-7-8-13(14(10-18)22-12)17-16(20)11-5-3-2-4-6-11/h2-8,12-14,18H,9-10H2,1H3,(H,17,20)/t12-,13+,14-/m0/s1		chebi:22702		lincs	LSM-31724;	;formula	C16H19NO5
chebi:122465				2-[(2R,5S,6S)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(4-methoxyphenyl)methyl]acetamide		COC1=CC=C(C=C1)CNC(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	C24H29N3O7	BXPDQGCNKCQIEP-XQBPLPMBSA-N	InChI=1S/C24H29N3O7/c1-31-17-5-2-15(3-6-17)12-25-23(29)11-18-7-8-19(22(13-28)34-18)27-24(30)26-16-4-9-20-21(10-16)33-14-32-20/h2-6,9-10,18-19,22,28H,7-8,11-14H2,1H3,(H,25,29)(H2,26,27,30)/t18-,19+,22-/m1/s1	471.504				lincs	LSM-33908;	;formula	C24H29N3O7
chebi:29467				2,3-didehydro-gibberellin A9		2,3-Didehydro-gibberellin A9	[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)C=CC[C@@]31OC2=O	314.37560	(1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-12-ene-9-carboxylic acid	NJHXRWOUQCGQAV-YGNOGLJPSA-N	1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-2-ene-10beta-carboxylic acid	2,3-Dehydro-gibberellin A9	InChI=1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,6,11-14H,1,4-5,7-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1	C19H22O4		chebi:20858	chebi:38305		beilstein	1398580;	;kegg	C11866;	;formula	C19H22O4;	;lipid_maps_instance	LMPR0104170023;	;cas	2531-21-7;	;reaxys	8941399
chebi:74853				2,3-bis-O-phytanyl-sn-glycero-3-phospho-L-serine(1-)		819.20630	REWAKYJADCBFMU-BMCGWPBGSA-M	saturated archaetidylserine	2,3-bis-O-phytanyl-sn-glycero-3-phospho-L-serine	C46H93NO8P	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	InChI=1S/C46H94NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h36-45H,11-35,47H2,1-10H3,(H,48,49)(H,50,51)/p-1/t38-,39-,40-,41-,42-,43-,44+,45+/m1/s1	(2S,8S,13R,17R,21R)-2-azaniumyl-13,17,21,25-tetramethyl-5-oxido-8-{[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy}-4,6,10-trioxa-5-phosphahexacosan-1-oate 5-oxide		chebi:62643		pmid	12562787;	;formula	C46H93NO8P;	;metacyc	CPD-15257
chebi:118913				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]ethyl]-3-oxanyl]propanamide		417.423	InChI=1S/C19H26F3N3O4/c1-2-17(27)25-15-8-7-14(29-16(15)11-26)9-10-23-18(28)24-13-5-3-12(4-6-13)19(20,21)22/h3-6,14-16,26H,2,7-11H2,1H3,(H,25,27)(H2,23,24,28)/t14-,15-,16+/m0/s1	CCC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CCNC(=O)NC2=CC=C(C=C2)C(F)(F)F	IVJDFQRYYIVNGV-HRCADAONSA-N	C19H26F3N3O4				lincs	LSM-30362;	;formula	C19H26F3N3O4
chebi:114277				3-cyclohexyl-2-hydrazinyl-7-(phenylmethyl)-6,8-dihydro-5H-pyrido[2,3]thieno[2,4-b]pyrimidin-4-one		HQMCIFZYDJVKRK-UHFFFAOYSA-N	C1CCC(CC1)N2C(=O)C3=C(N=C2NN)SC4=C3CCN(C4)CC5=CC=CC=C5	C22H27N5OS	409.550	InChI=1S/C22H27N5OS/c23-25-22-24-20-19(21(28)27(22)16-9-5-2-6-10-16)17-11-12-26(14-18(17)29-20)13-15-7-3-1-4-8-15/h1,3-4,7-8,16H,2,5-6,9-14,23H2,(H,24,25)				lincs	LSM-25737;	;formula	C22H27N5OS
chebi:132894				cassameridine		8H-bis[1,3]benzodioxolo[6,5,4-de:5',6'-g]quinolin-8-one	cassameridin	C=12C(C3=NC=CC4=CC5=C(C(C1C=C6C(=C2)OCO6)=C34)OCO5)=O	C18H9NO5	ANNPRBPTCAXMQI-UHFFFAOYSA-N	InChI=1S/C18H9NO5/c20-17-10-5-12-11(21-6-22-12)4-9(10)15-14-8(1-2-19-16(14)17)3-13-18(15)24-7-23-13/h1-5H,6-7H2	319.268		chebi:3992		knapsack	C00025782;	;pmid	7420287;	;formula	C18H9NO5;	;reaxys	1088882
chebi:52003				Cy5.5 dye		[H]C(C=C([H])C1=[N+]([*])c2ccc3ccccc3c2C1(C)C)=CC([H])=C1N([*])c2ccc3ccccc3c2C1(C)C	C33H29N2R2	453.59680		chebi:37989		formula	C33H29N2R2
chebi:112699				2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]-N-(3-sulfamoylphenyl)acetamide		C=CCN1C(=NN=C1SCC(=O)NC2=CC(=CC=C2)S(=O)(=O)N)COC3=CC=C(C=C3)F	WFNAQRYHERHQCN-UHFFFAOYSA-N	C20H20FN5O4S2	477.535	InChI=1S/C20H20FN5O4S2/c1-2-10-26-18(12-30-16-8-6-14(21)7-9-16)24-25-20(26)31-13-19(27)23-15-4-3-5-17(11-15)32(22,28)29/h2-9,11H,1,10,12-13H2,(H,23,27)(H2,22,28,29)		chebi:35358		lincs	LSM-24109;	;formula	C20H20FN5O4S2
chebi:49128				2-deoxy-2-fluoro-beta-D-glucose		182.14694	OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@@H]1O	ZCXUVYAZINUVJD-QZABAPFNSA-N	2-deoxy-2-fluoro-beta-D-glucopyranose	C6H11FO5	InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6-/m1/s1		chebi:49126		beilstein	1907386;	;formula	C6H11FO5
chebi:60459				trans,poly-cis-decaprenyl diphosphate		(2E,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl trihydrogen diphosphate	859.14530	C50H84O7P2	CC(C)=CCC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O	InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/b42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39+	FSCYHDCTHRVSKN-BBIBYTCUSA-N		chebi:53043		formula	C50H84O7P2
chebi:24613				homodetic cyclic peptide		peptido ciclico homodetico	homodetic cyclic peptides	peptide cyclique homodetique	homodetic cyclic peptide		chebi:23449		
chebi:20612				5-methyltetrahydrofolate		5-methyltetrahydrofolates		chebi:25345		formula	
chebi:34061				1,3-diphenyltetramethyldisiloxane		1,1,3,3-tetramethyl-1,3-diphenyldisiloxane	C[Si](C)(O[Si](C)(C)c1ccccc1)c1ccccc1	bis(dimethylphenylsilyl)ether	C16H22OSi2	1,3-Diphenyltetramethyldisiloxane	bis(dimethylphenylsilyl)oxide	tetramethyl-1,3-diphenyldisiloxane	1,1,3,3-Tetramethyl-1,3-diphenyldisiloxane	1,3-diphenyl-1,1,3,3-tetramethyldisiloxane	sym-tetramethyl-diphenyl-disiloxane	YQJPWWLJDNCSCN-UHFFFAOYSA-N	286.51628	bis(phenyldimethylsilyl)oxide	InChI=1S/C16H22OSi2/c1-18(2,15-11-7-5-8-12-15)17-19(3,4)16-13-9-6-10-14-16/h5-14H,1-4H3				cas	56-33-7;	;beilstein	2943229;	;kegg	C14251;	;gmelin	411106;	;formula	C16H22OSi2
chebi:57541				2-(alpha-D-mannosyl)-D-glycerate		DDXCFDOPXBPUJC-SAYMMRJXSA-M	OC[C@H]1O[C@H](O[C@H](CO)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O	2-(alpha-D-mannosyl)-D-glycerate anion	267.21000	2-O-(alpha-D-mannosyl)-D-glycerate	C9H15O9	(2R)-3-hydroxy-2-(alpha-D-mannopyranosyloxy)propanoate	InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7+,9-/m1/s1		chebi:33721		beilstein	3686745;	;formula	C9H15O9
chebi:53686				3,5-dichloro-4-hydroxybenzoate		206.00300	C7H3Cl2O3	InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1	Oc1c(Cl)cc(cc1Cl)C([O-])=O	3,5-dichloro-4-hydroxybenzoate	AULKDLUOQCUNOK-UHFFFAOYSA-M		chebi:25388		formula	C7H3Cl2O3
chebi:18242		chebi:23281	chebi:23302	chebi:12805	chebi:10466		cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid		BUZNWVREDOAOGD-DTWKUNHWSA-N	CC(C)C1=CC=C([C@@H](O)[C@H]1O)C(O)=O	cis-5,6-Dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate	rel-(5R,6S)-5,6-dihydroxy-4-(propan-2-yl)cyclohexa-1,3-diene-1-carboxylic acid	C10H14O4	InChI=1S/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/t8-,9+/m0/s1	(2S,3R)-2,3-dihydroxy-2,3-dihydro-p-cumate	198.21576	cis-2,3-Dihydroxy-2,3-dihydro-p-cumate		chebi:23468	chebi:79020		um-bbd_compid	c0379;	;kegg	C06579;	;formula	C10H14O4
chebi:84403				phytoceramides		O[C@H]([*])[C@@H](O)[C@H](C[*])NC([*])=O	130.12190	a phytoceramide	N-acylphytosphingoid base	C5H8NO3R3		chebi:17761		formula	C5H8NO3R3
chebi:129730				[(1R)-7-methoxy-9-methyl-1'-[(5-phenyl-3-isoxazolyl)methyl]-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CCN(CC4)CC5=NOC(=C5)C6=CC=CC=C6)CO	HCLVZZGDPKTERY-QHCPKHFHSA-N	472.580	C28H32N4O3	InChI=1S/C28H32N4O3/c1-31-24-15-21(34-2)8-9-22(24)26-27(31)23(17-33)29-18-28(26)10-12-32(13-11-28)16-20-14-25(35-30-20)19-6-4-3-5-7-19/h3-9,14-15,23,29,33H,10-13,16-18H2,1-2H3/t23-/m0/s1				lincs	LSM-41281;	;formula	C28H32N4O3
chebi:28313		chebi:25594	chebi:7634		nornicotine		S-(-)-nornicotine	C1CN[C@@H](C1)c1cccnc1	3-[(2S)-pyrrolidin-2-yl]pyridine	(S)-1'-demethylnicotine	MYKUKUCHPMASKF-VIFPVBQESA-N	InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/t9-/m0/s1	C9H12N2	l-nor-nicotine	(-)-nornicotine	148.20500	Nornicotine	1'-demethyl nicotine				cas	494-97-3;	;kegg	C06524;	;formula	C9H12N2;	;beilstein	81966;	;pmid	17399881	16014706	7799396	11779039	9149378	17146768	17117792	20977974	16018761	11354387	14757175	14787458	16135656	11105939	16192354	12815102	12642152	11755112	15387581;	;reaxys	81966
chebi:57426				sinapoyl (S)-malate(2-)		InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+/t9-/m0/s1	SVOZVFTXNDIEBH-NWALNABHSA-L	3-(4-{[(2S)-3-carboxy-2-hydroxypropanoyl]oxy}-3,5-dimethoxyphenyl)acrylate	sinapoyl (S)-malate	338.26630	C15H14O9	(3S)-4-{4-[(E)-2-carboxylatoethenyl]-2,6-dimethoxyphenoxy}-3-hydroxy-4-oxobutanoate	(3S)-4-{4-[(E)-2-carboxylatovinyl]-2,6-dimethoxyphenoxy}-3-hydroxy-4-oxobutanoate	3-(4-{[(2S)-3-carboxy-2-hydroxypropanoyl]oxy}-3,5-dimethoxyphenyl)prop-2-enoate	COc1cc(cc(OC)c1OC(=O)[C@@H](O)CC([O-])=O)\\C=C\\C([O-])=O		chebi:28965		formula	C15H14O9
chebi:79650				11alpha,12alpha-Epoxy-5beta-pregnane-3,20-dione		C21H30O3	InChI=1S/C21H30O3/c1-11(22)15-6-7-16-14-5-4-12-10-13(23)8-9-20(12,2)17(14)18-19(24-18)21(15,16)3/h12,14-19H,4-10H2,1-3H3/t12-,14+,15-,16+,17-,18+,19+,20+,21-/m1/s1	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H]3O[C@@H]3[C@]12C	ZUTUSHGUIOPVJS-UICWUCEBSA-N	330.46110				kegg	C15132;	;formula	C21H30O3
chebi:100730				1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[4-oxanyl(oxo)methyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		C27H42N4O6	InChI=1S/C27H42N4O6/c1-6-11-28-27(34)29-21-7-8-22-23(14-21)37-17-19(3)31(25(32)20-9-12-36-13-10-20)15-18(2)24(35-5)16-30(4)26(22)33/h7-8,14,18-20,24H,6,9-13,15-17H2,1-5H3,(H2,28,29,34)/t18-,19-,24+/m1/s1	518.647	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3CCOCC3)C)OC)C	NYJPVGKIWASVOA-IECBHUPTSA-N		chebi:24995		lincs	LSM-12104;	;formula	C27H42N4O6
chebi:79968				Norselegiline		InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3/t11-/m1/s1	UUFAJPMQSFXDFR-LLVKDONJSA-N	C12H15N	C[C@H](Cc1ccccc1)NCC#C	173.25420				cas	56862-28-3;	;kegg	C15476;	;formula	C12H15N
chebi:33173				benzimidazolide		InChI=1S/C7H5N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H/q-1	bzim	KLTWGRFNJPLFDA-UHFFFAOYSA-N	bim	117.12808	benzimidazol-1-ide	c1ccc2[n-]cnc2c1	C7H5N2				beilstein	3904522;	;gmelin	326519;	;formula	C7H5N2
chebi:116662				(2R,3R,3aS,9bS)-N,1-diethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		OSVRRGSOHNMBSG-IZBJGVDFSA-N	InChI=1S/C22H27N3O3/c1-3-23-21(27)20-17(13-26)16-12-25-18(19(16)24(20)4-2)11-10-15(22(25)28)14-8-6-5-7-9-14/h5-11,16-17,19-20,26H,3-4,12-13H2,1-2H3,(H,23,27)/t16-,17-,19+,20-/m1/s1	C22H27N3O3	CCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@H]2N1CC)CO	381.469				lincs	LSM-28117;	;formula	C22H27N3O3
chebi:8104				Phenylpropanolamine		InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m1/s1	151.206	Phenylpropanolamine	C9H13NO	DLNKOYKMWOXYQA-APPZFPTMSA-N	C[C@@H](N)[C@H](O)c1ccccc1	(+-)-Phenylpropanolamine	(R*,S*)-(+-)-alpha-(1-Aminoethyl)benzenemethanol				cas	14838-15-4;	;kegg	C07911	D08368;	;formula	C9H13NO
chebi:60524				3-O-L-alanyl-1-O-phosphatidylglycerol zwitterion		371.23450	3-O-L-alanyl-1-O-phosphatidylglycerol	C11H18NO11PR2	C[C@H]([NH3+])C(=O)OCC(O)COP([O-])(=O)OCC(COC([*])=O)OC([*])=O				formula	C11H18NO11PR2
chebi:61514				tricoumaroyl spermidine		N(1),N(5),N(10)-tricoumaroyl spermidine	583.67410	N(1),N(5),N(10)-tri-(4-coumaroyl)spermidine	InChI=1S/C34H37N3O6/c38-29-13-4-26(5-14-29)10-19-32(41)35-22-1-2-24-37(34(43)21-12-28-8-17-31(40)18-9-28)25-3-23-36-33(42)20-11-27-6-15-30(39)16-7-27/h4-21,38-40H,1-3,22-25H2,(H,35,41)(H,36,42)/b19-10+,20-11+,21-12+	PFDVWJCSCYDRMZ-AUCPOXKISA-N	C34H37N3O6	N(1),N(5),N(10)-tri-[(E)-p-coumaroyl]spermidine	Oc1ccc(\\C=C\\C(=O)NCCCCN(CCCNC(=O)\\C=C\\c2ccc(O)cc2)C(=O)\\C=C\\c2ccc(O)cc2)cc1	N(1),N(5),N(10)-tricoumaroylspermidine	(2E)-3-(4-hydroxyphenyl)-N-(4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino}butyl)-N-(3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino}propyl)prop-2-enamide		chebi:61233		kegg	C18069;	;pmid	19077165;	;formula	C34H37N3O6;	;reaxys	4240971
chebi:540787		chebi:66301		reynosin		(3aS)-3a,4,5,5a,6,7,8,9,9abeta,9balpha-decahydro-6alpha-hydroxy-5aalpha-methyl-3,9-bis(methylene)naphtho[1,2-b]furan-2(3H)-one	InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12+,13-,15-/m0/s1	C15H20O3	FKBUODICGDOIGB-PFFFPCNUSA-N	(3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-3,9-bis(methylene)decahydronaphtho[1,2-b]furan-2(3H)-one	(+)-reynosin	248.31750	[H][C@@]12CC[C@@]3(C)[C@H](O)CCC(=C)[C@]3([H])[C@@]1([H])OC(=O)C2=C	(3aS,9abeta,9balpha)-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-6alpha-hydroxy-5aalpha-methyl-3,9-bis(methylene)naphtho[1,2-b]furan-2(3H)-one		chebi:37667		cas	28254-53-7;	;pmid	9690347	6476889	641720	14660007;	;formula	C15H20O3	248.31750;	;reaxys	1621245
chebi:18283		chebi:15252	chebi:12285	chebi:22364	chebi:10201		alpha,alpha-trehalose 6-phosphate		LABSPYBHMPDTEL-LIZSDCNHSA-N	InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1	alpha-D-glucopyranosyl alpha-D-glucopyranoside 6-(dihydrogen phosphate)	alpha,alpha'-Trehalose 6-phosphate	alpha-D-glucopyranosyl 6-O-phosphono-alpha-D-glucopyranoside	Trehalose 6-phosphate	C12H23O14P	422.27638	OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O				cas	4484-88-2;	;kegg	C00689	G09795;	;formula	C12H23O14P;	;beilstein	59815;	;drugbank	DB02430;	;knapsack	C00007451
chebi:59190				(R)-bitolterol mesylate		4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) mesylate	InChI=1S/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)/t23-;/m0./s1	4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) methanesulfonate	(R)-bitolterol mesilate	C29H35NO8S	557.65500	(R)-bitolterol methanesulfonate salt	CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@@H](O)C[NH2+]C(C)(C)C	HODFCFXCOMKRCG-BQAIUKQQSA-N	N-[(2R)-2-{3,4-bis[(4-methylbenzoyl)oxy]phenyl}-2-hydroxyethyl]-2-methylpropan-2-aminium methanesulfonate	(R)-bitolterol mesilat		chebi:3134		drugbank	DB00901;	;formula	C29H35NO8S
chebi:92190				1-cyano-3-[2-[[2-(diaminomethylideneamino)-4-thiazolyl]methylthio]ethyl]-2-methylguanidine		C10H16N8S2	InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)	312.420	YDDXVAXDYKBWDX-UHFFFAOYSA-N	CN=C(NCCSCC1=CSC(=N1)N=C(N)N)NC#N				lincs	LSM-2226;	;formula	C10H16N8S2
chebi:86535				1-amino-1-phenylmethyl phosphonic acid		(alpha-aminobenzyl)phosphonic acid	187.13300	NC(c1ccccc1)P(O)(O)=O	InChI=1S/C7H10NO3P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7H,8H2,(H2,9,10,11)	[amino(phenyl)methyl]phosphonic acid	ZKFNOUUKULVDOB-UHFFFAOYSA-N	C7H10NO3P				cas	18108-22-0;	;reaxys	2049498;	;formula	C7H10NO3P;	;pmid	23703726
chebi:63540				(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA		all-cis-6,9,12,15,18,21-tetracosahexaenoyl-CoA	CoA(24:6(6Z,9Z,12Z,15Z,18Z,21Z))	6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl-CoA	6Z,9Z,12Z,15Z,18Z,21Z-Tetracosahexaenoyl-CoA	1106.06000	tetracosahexaenoyl-CoA	24:6(n-3)	InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1	C45H70N7O17P3S	KRIFZIRXAAITHR-KWFBMMABSA-N	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}		chebi:61910	chebi:51006		kegg	C16168;	;formula	C45H70N7O17P3S;	;lipid_maps_instance	LMFA07050051
chebi:68222				aspergillusone B		C16H16O8	InChI=1S/C16H16O8/c1-23-15(21)16(22)11(19)3-2-9-13(16)14(20)12-8(18)4-7(6-17)5-10(12)24-9/h4-5,11,17-19,22H,2-3,6H2,1H3/t11-,16+/m1/s1	COC(=O)[C@]1(O)[C@H](O)CCc2oc3cc(CO)cc(O)c3c(=O)c12	JYINNDQRROYTKO-BZNIZROVSA-N	336.29340	rel-methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate		chebi:51149	chebi:35681	chebi:25248	chebi:33857	chebi:26878		pmid	21718031;	;formula	C16H16O8;	;reaxys	21708359
chebi:119283				LSM-30732		InChI=1S/C27H37N3O4/c1-18(2)28-27(33)29(5)15-25-19(3)14-30(20(4)16-31)26(32)24-13-9-8-12-23(24)22-11-7-6-10-21(22)17-34-25/h6-13,18-20,25,31H,14-17H2,1-5H3,(H,28,33)/t19-,20+,25-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	LMVCYSKFVOVAPA-DFIYOIEZSA-N	467.601	C27H37N3O4				lincs	LSM-30732;	;formula	C27H37N3O4
chebi:65762				(-)-dibromophakellin		MKCFBJDWCJAOTN-GXSJLCMTSA-N	389.04600	C11H11Br2N5O	[H][C@@]12NC(N)=N[C@@]11CCCN1C(=O)c1cc(Br)c(Br)n21	(3aR,12aS)-2-amino-10,11-dibromo-1,5,6,12a-tetrahydro-4H,8H-imidazo[4,5-b]dipyrrolo[1,2-a:1',2'-d]pyrazin-8-one	InChI=1S/C11H11Br2N5O/c12-5-4-6-8(19)17-3-1-2-11(17)9(15-10(14)16-11)18(6)7(5)13/h4,9H,1-3H2,(H3,14,15,16)/t9-,11+/m0/s1				pmid	17487888	19243956	15007805;	;formula	C11H11Br2N5O;	;reaxys	8008418
chebi:60306				8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylate		C10H10O6	OC1C=CC2(CC1OC(C2)C([O-])=O)C([O-])=O	endo-oxabicyclic	8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylate	InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/p-2	endo-oxabicyclic dicarboxylate	KRZHNRULRHECRF-UHFFFAOYSA-L	226.18280		chebi:35693		formula	C10H10O6
chebi:121168				N-[5-ethyl-3-[(4-fluorophenyl)-(4-morpholinyl)methyl]-2-thiophenyl]benzamide		C24H25FN2O2S	CCC1=CC(=C(S1)NC(=O)C2=CC=CC=C2)C(C3=CC=C(C=C3)F)N4CCOCC4	NMJLQMBUDFXZOL-UHFFFAOYSA-N	424.533	InChI=1S/C24H25FN2O2S/c1-2-20-16-21(24(30-20)26-23(28)18-6-4-3-5-7-18)22(27-12-14-29-15-13-27)17-8-10-19(25)11-9-17/h3-11,16,22H,2,12-15H2,1H3,(H,26,28)		chebi:22702		lincs	LSM-32611;	;formula	C24H25FN2O2S
chebi:84179				sennoside F				chebi:84154		hmdb	HMDB34311;	;formula	
chebi:130959				N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		InChI=1S/C38H47F3N4O6/c1-25-22-45(26(2)24-46)36(48)32-21-31(43-37(49)42-30-15-13-29(14-16-30)38(39,40)41)17-18-33(32)51-27(3)10-8-9-19-50-34(25)23-44(4)35(47)20-28-11-6-5-7-12-28/h5-7,11-18,21,25-27,34,46H,8-10,19-20,22-24H2,1-4H3,(H2,42,43,49)/t25-,26+,27-,34-/m0/s1	UTVLUISVXZSARP-FBTROWELSA-N	712.800	C38H47F3N4O6	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4		chebi:24995		lincs	LSM-42507;	;formula	C38H47F3N4O6
chebi:99079				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide		377.436	InChI=1S/C19H27N3O5/c1-21(2)18(24)9-15-3-4-16-17(27-15)12-26-11-14(23)10-22(16)19(25)13-5-7-20-8-6-13/h5-8,14-17,23H,3-4,9-12H2,1-2H3/t14-,15+,16+,17-/m1/s1	JDHZCDHPHAWVKT-LTIDMASMSA-N	C19H27N3O5	CN(C)C(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2C(=O)C3=CC=NC=C3)O		chebi:26420	chebi:33859		lincs	LSM-10458;	;formula	C19H27N3O5
chebi:34706				ergoloid mesylate		co-dergocrine mesilate	CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C	Ergoloid mesylates	co-dergocrine mesylate	dihydrogenated ergot alkaloids	codergocrine mesilate	hydrogenated ergot alkaloids	C29H38N5O8SR	codergocrine mesylate	codergocrine methanesulfonate	Dihydroergotoxine mesylate	dihydroergotoxine monomethanesulfonate	ergoloid methanesulfonate	dihydroergotoxine methanesulfonates	631.74000	Dihydroergotoxine mesilate	dihydroergotoxine methanesulfonate	co-dergocrine methanesulfonate	ergoloid methanesulfonates	ergoloid mesylates				beilstein	8896265;	;cas	8067-24-1;	;kegg	D02268	C14055;	;formula	C29H38N5O8SR;	;drugbank	DB01049
chebi:35060				alpha-Methylstyrene		118.176	XYLMUPLGERFSHI-UHFFFAOYSA-N	alpha-Methylstyrene	CC(=C)c1ccccc1	2-Phenylpropene	C9H10	1-Methyl-1-phenylethylene	InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3				cas	98-83-9;	;kegg	C14395;	;formula	C9H10
chebi:81651				2,4-Dichlorotoluene		InChI=1S/C7H6Cl2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3	Cc1ccc(Cl)cc1Cl	C7H6Cl2	161.02900	FUNUTBJJKQIVSY-UHFFFAOYSA-N		chebi:23697		cas	95-73-8;	;kegg	C18300;	;formula	C7H6Cl2
chebi:89863				PC(o-18:1(9Z)/20:1(11Z))		PC(18:1/20:1)	Lecithin	(2-{[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(9Z)-octadec-9-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC ae C38:2	GPCho(38:2)	C46H90NO7P	O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])CCCCCCCC/C=C\\CCCCCCCC	GPCho(18:1/20:1)	Phosphatidylcholine(18:1/20:1)	GPCho(18:1n9/20:1n9)	PC(O-38:2)	GPCho(18:1w9/20:1w9)	1-Oleyl-2-eicosenoyl-sn-glycero-3-phosphocholine	PC(18:1w9/20:1w9)	PC(18:1n9/20:1n9)	Phosphatidylcholine(18:1w9/20:1w9)	Phosphatidylcholine(38:2)	800.185	Phosphatidylcholine(18:1n9/20:1n9)	InChI=1S/C46H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h20-23,45H,6-19,24-44H2,1-5H3/b22-20-,23-21-/t45-/m1/s1	PC(38:2)	OALUPVKKQYLXOY-OGPXCXTMSA-N		chebi:36313		hmdb	HMDB13431;	;pmid	24023812;	;formula	C46H90NO7P
chebi:113617				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		QUBNYOYZPRCGDK-FHAGJXEFSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	InChI=1S/C28H39N5O4/c1-19-15-33(20(2)18-34)28(36)22-10-7-11-23(31-27(35)24-14-29-12-13-30-24)26(22)37-25(19)17-32(3)16-21-8-5-4-6-9-21/h7,10-14,19-21,25,34H,4-6,8-9,15-18H2,1-3H3,(H,31,35)/t19-,20-,25+/m1/s1	509.641	C28H39N5O4		chebi:37622		lincs	LSM-25049;	;formula	C28H39N5O4
chebi:115064				N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2,5-diphenyl-3-pyrazolecarboxamide		387.459	InChI=1S/C21H17N5OS/c27-19(22-21-24-23-20(28-21)15-11-12-15)18-13-17(14-7-3-1-4-8-14)25-26(18)16-9-5-2-6-10-16/h1-10,13,15H,11-12H2,(H,22,24,27)	C1CC1C2=NN=C(S2)NC(=O)C3=CC(=NN3C4=CC=CC=C4)C5=CC=CC=C5	C21H17N5OS	JHAMGSJDLVIXQK-UHFFFAOYSA-N				lincs	LSM-26526;	;formula	C21H17N5OS
chebi:31536		chebi:174911		emtricitabine		5-fluoro-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)cytosine	(-)-cis-4-amino-5-fluoro-1-(2-hydroxymethyl-1,3-oxathiolan-5-yl)-(1H)-pyrimidin-2-one	(-)-FTC	Emtricitabine	(-)-2'-deoxy-5-fluoro-3'-thiacytidine	(-)-beta-2',3'-dideoxy-5-fluoro-3'-thiacytidine	4-Amino-5-fluoro-1-((2R,5S)-2-hydroxymethyl-[1,3]oxathiolan-5-yl)-1H-pyrimidin-2-one	C8H10FN3O3S	Nc1nc(=O)n(cc1F)[C@@H]1CS[C@H](CO)O1	(-)-(2R,5S)-5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine	4-amino-5-fluoro-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)pyrimidin-2(1H)-one	247.24700	(2R-cis)-4-amino-5-fluoro-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-2(1H)-pyrimidinone	EMTRICITABINE	XQSPYNMVSIKCOC-NTSWFWBYSA-N	4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one	InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1		chebi:59793		wikipedia	Emtricitabine;	;beilstein	5908714;	;pdbechem	ETV;	;kegg	C12599	D01199;	;formula	C8H10FN3O3S	247.24700;	;patent	US5538975	WO9214743;	;cas	143491-57-0;	;drugbank	DB00879;	;pmid	15977972	14609348	16401810	14693538	25017682	15588339	22915463	16034488	15249567	23337366	22917277	19493710	15875341	16323102	11491420	22935078	17526857	23361642	15206508
chebi:114288				4-phenyl-N-[sulfanylidene-(2,4,6-trimethylanilino)methyl]benzamide		374.501	OGGXHGKNYGOZQJ-UHFFFAOYSA-N	InChI=1S/C23H22N2OS/c1-15-13-16(2)21(17(3)14-15)24-23(27)25-22(26)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-14H,1-3H3,(H2,24,25,26,27)	C23H22N2OS	CC1=CC(=C(C(=C1)C)NC(=S)NC(=O)C2=CC=C(C=C2)C3=CC=CC=C3)C				lincs	LSM-25748;	;formula	C23H22N2OS
chebi:69104				ent-14beta-hydroxy-18-acetoxykaur-16-ene		[H][C@@]12CC[C@@]3([H])[C@]4(C)CCC[C@](C)(COC(C)=O)[C@@]4([H])CC[C@@]3(CC1=C)[C@@H]2O	C22H34O3	QLKIDMAQBRGVKC-FFFWSKEGSA-N	InChI=1S/C22H34O3/c1-14-12-22-11-8-17-20(3,13-25-15(2)23)9-5-10-21(17,4)18(22)7-6-16(14)19(22)24/h16-19,24H,1,5-13H2,2-4H3/t16-,17-,18+,19-,20-,21-,22+/m1/s1	346.50360				pmid	22085418;	;formula	C22H34O3
chebi:100713				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		InChI=1S/C33H33N5O3S/c1-33(2,3)42(41)38-21-27-18-28(32(40)36-20-22-10-13-35-14-11-22)37-31(30(27)29(38)12-15-39)26-9-5-8-25(17-26)24-7-4-6-23(16-24)19-34/h4-11,13-14,16-18,29,39H,12,15,20-21H2,1-3H3,(H,36,40)/t29-,42-/m0/s1	AXJWSZCRWHPALT-WHAQVLKXSA-N	C33H33N5O3S	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCC5=CC=NC=C5	579.714		chebi:18379		lincs	LSM-12087;	;formula	C33H33N5O3S
chebi:53471				chromium(III) sulfate		[Cr+3].[Cr+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O	Chromium sulfate	Chromium(III) sulfate	Cr2O12S3	Chromic sulfate	Chromic sulphate	Dichromium sulfate	392.18000	Chromium sulphate	Dichromium trisulfate	InChI=1S/2Cr.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6	GRWVQDDAKZFPFI-UHFFFAOYSA-H	Dichromium sulphate	Dichromium trisulphate				cas	10101-53-8;	;gmelin	44033	1963325;	;pmid	2415590;	;formula	Cr2O12S3
chebi:85377				8-methoxypyrene-1,3,6-trisulfonic acid		InChI=1S/C17H12O10S3/c1-27-12-6-13(28(18,19)20)9-4-5-11-15(30(24,25)26)7-14(29(21,22)23)10-3-2-8(12)16(9)17(10)11/h2-7H,1H3,(H,18,19,20)(H,21,22,23)(H,24,25,26)	8-methoxypyrene-1,3,6-trisulfonic acid	CTERCLHSWSQHSD-UHFFFAOYSA-N	CO[c:8]1[cH:7][c:6](c2[cH:5][cH:4]c3[c:3]([cH:2][c:1](c4[cH:10][cH:9]c1c2c34)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O	472.46600	C17H12O10S3	MTPS		chebi:33555		pdbechem	2M9;	;reaxys	9093934;	;formula	C17H12O10S3;	;pmid	25756188
chebi:78730				9(R)-HODE		C18H32O3	(9R,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid	InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m0/s1	296.44490	NPDSHTNEKLQQIJ-WXUVIADPSA-N	CCCCC\\C=C/C=C/[C@H](O)CCCCCCCC(O)=O	9R-HODE	9R-hydroxy-10E,12Z-octadecadienoic acid		chebi:72651		pmid	8424677;	;reaxys	4809204;	;formula	C18H32O3;	;lipid_maps_instance	LMFA02000036
chebi:125716				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C30H40Cl2N4O5	InChI=1S/C30H40Cl2N4O5/c1-20-16-36(21(2)19-37)30(39)24-15-23(33-29(38)8-9-35-10-12-40-13-11-35)5-7-27(24)41-28(20)18-34(3)17-22-4-6-25(31)26(32)14-22/h4-7,14-15,20-21,28,37H,8-13,16-19H2,1-3H3,(H,33,38)/t20-,21+,28-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	MBYSPZBDJUJKKO-GTNJKRJXSA-N	607.569				lincs	LSM-37285;	;formula	C30H40Cl2N4O5
chebi:81545				3-(1-hydroxyethyl)chlorophyllide a		3-Hydroxyethylchlorophyllide a	3-devinyl-3-hydroxyethylchlorophyllide a	632.990	C35H36MgN4O6	C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)C(=C4C)CC)C(=C2C)C(O)C	InChI=1S/C35H38N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-13,15,18,20,31,40H,8-10H2,1-7H3,(H3,36,37,38,39,41,42,43);/q;+2/p-2/t15-,18?,20-,31+;/m0./s1	3-devinyl-3-(1-hydroxyethyl)chlorophyllide a	{3-[(3S,4S,21R)-14-ethyl-9-(1-hydroxyethyl)-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium	XHIUJNYELFMQPP-MKOLCNDBSA-L		chebi:36244	chebi:25248		kegg	C18154;	;pmid	26088139;	;formula	C35H36MgN4O6;	;metacyc	CPD-9064
chebi:118609				2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[(3-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-(4-pyrimidinylmethyl)acetamide		C21H27N5O5	COC1=CC=CC(=C1)NC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3=NC=NC=C3	UTNFYOAWBFBPFR-OTWHNJEPSA-N	429.470	InChI=1S/C21H27N5O5/c1-30-16-4-2-3-14(9-16)25-21(29)26-18-6-5-17(31-19(18)12-27)10-20(28)23-11-15-7-8-22-13-24-15/h2-4,7-9,13,17-19,27H,5-6,10-12H2,1H3,(H,23,28)(H2,25,26,29)/t17-,18+,19-/m0/s1				lincs	LSM-30058;	;formula	C21H27N5O5
chebi:77127				1,2-dilinoleoyl-sn-glycerol		Diacylglycerol(36:4)	DG(36:4)	Diacylglycerol(18:2n6/18:2n6)	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	DG(18:2(9Z,12Z)/18:2(9Z,12Z)/0:0)	DG(18:2omega6/18:2omega6)	C39H68O5	(S)-glyceryl 1,2-dilinoleate	DAG 18:2(omega-6)/18:2(omega-6)/0:0	DAG(18:2/18:2)	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t37-/m0/s1	Diacylglycerol(18:2omega6/18:2omega6)	DAG(18:2n6/18:2n6)	(2S)-3-hydroxypropane-1,2-diyl (9Z,12Z,9'Z,12'Z)bis-octadeca-9,12-dienoate	Diacylglycerol(18:2/18:2)	DG(18:2n6/18:2n6)	DAG(18:2omega6/18:2omega6)	DAG(36:4)	DG(18:2/18:2/0:0)	1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycerol	616.95420	DG(18:2/18:2)	MQGBAQLIFKSMEM-ZHARMHCNSA-N		chebi:17815		cas	24529-89-3;	;hmdb	HMDB07248;	;reaxys	5319744;	;formula	C39H68O5;	;lipid_maps_instance	LMGL02010063
chebi:93777				4-[[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-oxomethyl]-2-piperazinone		CC(C)OC1=C(C=CC(=C1)OC)C2=NC(C(N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl	C30H30Cl2N4O4	BDUHCSBCVGXTJM-UHFFFAOYSA-N	InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)	581.491				lincs	LSM-4288;	;formula	C30H30Cl2N4O4
chebi:119649				N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		C25H36N4O6	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)CN3CCOCC3)[C@@H](C)CO	InChI=1S/C25H36N4O6/c1-18-14-29(19(2)17-30)25(32)21-12-20(6-5-9-33-4)13-26-24(21)35-22(18)15-27(3)23(31)16-28-7-10-34-11-8-28/h12-13,18-19,22,30H,7-11,14-17H2,1-4H3/t18-,19+,22+/m1/s1	ZBLNAKCVTQSUGS-DXIQSLLYSA-N	488.578				lincs	LSM-31095;	;formula	C25H36N4O6
chebi:67726				Furospongin-1		SFDYMPBPKHWFDV-MQPQBDNESA-N	(E,6R,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-ol	InChI=1S/C21H30O3/c1-17(5-3-7-19-9-11-23-15-19)13-21(22)14-18(2)6-4-8-20-10-12-24-16-20/h5,9-12,15-16,18,21-22H,3-4,6-8,13-14H2,1-2H3/b17-5+/t18-,21-/m0/s1	C21H30O3	C[C@@H](CCCc1ccoc1)C[C@@H](O)C\\C(C)=C\\CCc1ccoc1	330.46110		chebi:2571		cas	35075-74-2;	;pmid	21548580;	;formula	C21H30O3
chebi:111461				2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)-3-pyrrolyl]-2-propenoic acid [2-oxo-2-[[oxo-(prop-2-enylamino)methyl]amino]ethyl] ester		CC1=CC(=C(N1CC(C)C)C)C=C(C#N)C(=O)OCC(=O)NC(=O)NCC=C	C20H26N4O4	InChI=1S/C20H26N4O4/c1-6-7-22-20(27)23-18(25)12-28-19(26)17(10-21)9-16-8-14(4)24(15(16)5)11-13(2)3/h6,8-9,13H,1,7,11-12H2,2-5H3,(H2,22,23,25,27)	XTIBIYNETUCIAQ-UHFFFAOYSA-N	386.446				lincs	LSM-22917;	;formula	C20H26N4O4
chebi:25458		chebi:29634		myrtenal		Myrtenal	7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enecarboxaldehyde	InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3	C10H14O	CC1(C)C2CC1C(C=O)=CC2	7,7-dimethylbicyclo[3.1.1]hept-3-ene-4-carbaldehyde	150.218	KMRMUZKLFIEVAO-UHFFFAOYSA-N	myrtenal				cas	23727-16-4;	;um-bbd_compid	c0632;	;kegg	C11939;	;formula	C10H14O
chebi:61702				dinoflagellate luciferin		[H][C@@]1(N\\C([C@@H](CCC(O)=O)[C@@H]1C)=C1\\CC(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C(O)=O	QUHVVVWAQMRCSJ-IXXPHHLHSA-N	588.69390	(1S,2S,3S)-1-carboxy-3-(2-carboxyethyl)-12-ethyl-2,8,13,18-tetramethyl-17-vinyl-1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(2)-dione	C33H40N4O6	InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/b30-21-/t15-,20-,25?,29-/m0/s1	(3S,4S,5Z)-4-(2-carboxyethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methyl-L-proline		chebi:36145	chebi:36164	chebi:83822		formula	C33H40N4O6
chebi:130640				N-ethyl-N-[[(2R,3R,4R)-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide		386.461	CCN(C[C@H]1[C@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CC=C(C=C3)F)C(=O)COC	JTUOZIKDJHIQCB-JAXLGGSGSA-N	C22H27FN2O3	InChI=1S/C22H27FN2O3/c1-3-25(21(27)14-28-2)12-19-22(20(13-26)24-19)17-6-4-15(5-7-17)16-8-10-18(23)11-9-16/h4-11,19-20,22,24,26H,3,12-14H2,1-2H3/t19-,20-,22+/m0/s1				lincs	LSM-42189;	;formula	C22H27FN2O3
chebi:89528				PA(18:1(11Z)/18:1(11Z))		Phosphatidic acid(18:1n7/18:1n7)	PA(18:1n7/18:1n7)	Phosphatidic acid(36:2)	1,2-Divaccenoyl-rac-glycero-3-phosphate	LMYYBYHAZAFVTR-RLSIPVDZSA-N	PA(36:2)	C39H73O8P	Phosphatidic acid(18:1w7/18:1w7)	[(2R)-2,3-bis[(11Z)-octadec-11-enoyloxy]propoxy]phosphonic acid	700.967	PA(18:1w7/18:1w7)	Phosphatidic acid(18:1/18:1)	1,2-Di(11Z-octadecenoyl)-rac-phosphatidic acid	InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,37H,3-12,17-36H2,1-2H3,(H2,42,43,44)/b15-13-,16-14-/t37-/m1/s1	PA(18:1/18:1)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP(O)(=O)O		chebi:16337		wikipedia	Lecithin;	;hmdb	HMDB07862;	;pmid	12618218	16185776	20671299;	;formula	C39H73O8P;	;metacyc	L-PHOSPHATIDATE
chebi:105757				2,2,2-trifluoro-N-(2-methyl-8-quinolinyl)acetamide		254.208	OQPXWXNHOKPRTE-UHFFFAOYSA-N	C12H9F3N2O	InChI=1S/C12H9F3N2O/c1-7-5-6-8-3-2-4-9(10(8)16-7)17-11(18)12(13,14)15/h2-6H,1H3,(H,17,18)	CC1=NC2=C(C=CC=C2NC(=O)C(F)(F)F)C=C1				lincs	LSM-17119;	;formula	C12H9F3N2O
chebi:127601				(6R,7S,8S)-7-[4-(1-cyclopentenyl)phenyl]-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		456.532	InChI=1S/C24H25FN2O4S/c25-19-6-3-7-20(12-19)32(30,31)26-13-21-24(22(15-28)27(21)23(29)14-26)18-10-8-17(9-11-18)16-4-1-2-5-16/h3-4,6-12,21-22,24,28H,1-2,5,13-15H2/t21-,22+,24-/m0/s1	C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)S(=O)(=O)C5=CC=CC(=C5)F	C24H25FN2O4S	DKXZRNXCWOKGFW-ZDXQCDESSA-N				lincs	LSM-39158;	;formula	C24H25FN2O4S
chebi:103067				N(6)-carbamoylmethyl-2'-deoxyadenosine 5'-monophosphate		QIZONDXKUQRKHI-LKEWCRSYSA-N	N(6)-carbamoylmethyldeoxyadenosine monophosphate	N(6)-carbamoylmethyl-2'-deoxyadenosine 5'-phosphate	N(6)-carbamoylmethyl-2'-deoxyadenosine monophosphate	N(6)-carbamoylmethyldeoxyadenosine 5'-dAMP	N(C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)C3)CC(=O)N	C12H17N6O7P	N(6)-carbamoylmethyldeoxyadenosine dAMP	InChI=1S/C12H17N6O7P/c13-8(20)2-14-11-10-12(16-4-15-11)18(5-17-10)9-1-6(19)7(25-9)3-24-26(21,22)23/h4-7,9,19H,1-3H2,(H2,13,20)(H,14,15,16)(H2,21,22,23)/t6-,7+,9+/m0/s1	388.274		chebi:29347	chebi:22475		pmid	22817898;	;formula	C12H17N6O7P
chebi:101350				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	C28H29N3O5	InChI=1S/C28H29N3O5/c1-17(18-6-3-2-4-7-18)30-26(33)14-21-13-23-22-12-20(31-28(34)19-8-5-11-29-15-19)9-10-24(22)36-27(23)25(16-32)35-21/h2-12,15,17,21,23,25,27,32H,13-14,16H2,1H3,(H,30,33)(H,31,34)/t17-,21-,23+,25-,27-/m0/s1	487.548	SNGIXDWGPLKZOT-DWEXDDMVSA-N				lincs	LSM-12715;	;formula	C28H29N3O5
chebi:97740				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide		InChI=1S/C21H35F3N2O4/c22-21(23,24)8-9-26-12-16(27)13-29-14-19-18(26)7-6-17(30-19)10-20(28)25-11-15-4-2-1-3-5-15/h15-19,27H,1-14H2,(H,25,28)/t16-,17+,18-,19+/m1/s1	LOZCXWBJFMLABO-HCXYKTFWSA-N	C21H35F3N2O4	436.510	C1CCC(CC1)CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3CCC(F)(F)F)O				lincs	LSM-9119;	;formula	C21H35F3N2O4
chebi:106605				2-methoxy-N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		PYPDZGGBRRHRLK-JXQFQVJHSA-N	C27H36N4O6	512.599	InChI=1S/C27H36N4O6/c1-18-14-31(26(33)13-20-8-6-7-11-28-20)19(2)16-37-23-12-21(29-25(32)17-35-4)9-10-22(23)27(34)30(3)15-24(18)36-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,29,32)/t18-,19-,24-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CC=CC=N3		chebi:24995		lincs	LSM-17963;	;formula	C27H36N4O6
chebi:110310				2-[(1S,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclopentylacetamide		C25H30N2O6S	InChI=1S/C25H30N2O6S/c28-15-23-25-21(13-18(32-23)14-24(29)26-16-6-4-5-7-16)20-12-17(10-11-22(20)33-25)27-34(30,31)19-8-2-1-3-9-19/h1-3,8-12,16,18,21,23,25,27-28H,4-7,13-15H2,(H,26,29)/t18-,21+,23-,25-/m0/s1	LRZRSLNOFHOUJI-XDCBZQCGSA-N	486.583	C1CCC(C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5		chebi:35358		lincs	LSM-21759;	;formula	C25H30N2O6S
chebi:104850				3-cyclohexyl-1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		InChI=1S/C31H52N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h15-16,18,22-25,29,36H,7-14,17,19-21H2,1-6H3,(H,32,38)/t22-,23+,24-,29+/m0/s1	560.770	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	YZLWJGCKUGDXHR-HNFJUSDZSA-N	C31H52N4O5		chebi:24995		lincs	LSM-16213;	;formula	C31H52N4O5
chebi:107335				2-methoxy-6-[([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazo)methylidene]-1-cyclohexa-2,4-dienone		COC1=CC=CC(=CNNC2=NN3C=NN=C3C4=CC=CC=C42)C1=O	HXLCFXCIUSZCEV-UHFFFAOYSA-N	C17H14N6O2	334.333	InChI=1S/C17H14N6O2/c1-25-14-8-4-5-11(15(14)24)9-18-20-16-12-6-2-3-7-13(12)17-21-19-10-23(17)22-16/h2-10,18H,1H3,(H,20,22)				lincs	LSM-18689;	;formula	C17H14N6O2
chebi:112766				(2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol		InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1	QVUUUSJUORLECR-XNIJJKJLSA-N	C16H17N5O4	343.338	C1=CC=C(C=C1)NC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O		chebi:26394		lincs	LSM-24176;	;formula	C16H17N5O4
chebi:32317				alpha,beta-Dihydroxyethyl-TPP		InChI=1S/C14H22N4O9P2S/c1-8-12(3-4-26-29(24,25)27-28(21,22)23)30-14(11(20)7-19)18(8)6-10-5-16-9(2)17-13(10)15/h5,19-20H,3-4,6-7H2,1-2H3,(H,24,25)(H2,15,16,17)(H2,21,22,23)	LXZUEFPJZTWGEL-UHFFFAOYSA-N	alpha,beta-Dihydroxyethyl-TPP	484.360	Cc1c(CCOP(O)(=O)OP(O)(O)=O)sc([C-](O)CO)[n+]1Cc1cnc(C)nc1N	alpha,beta-Dihydroxyethyl-ThDP	2-(1,2-Dihydroxyethyl)-TPP	C14H22N4O9P2S				kegg	C13378;	;formula	C14H22N4O9P2S
chebi:9770				Tsukushinamine A		DEDKBUWNGGQJMQ-KYEXWDHISA-N	Tsukushinamine A	244.333	C15H20N2O	C=CC[C@H]1[N@@]2C[C@H]3C[C@@H](C2)CN2C(=O)CC=C[C@]132	InChI=1S/C15H20N2O/c1-2-4-13-15-6-3-5-14(18)17(15)9-11-7-12(15)10-16(13)8-11/h2-3,6,11-13H,1,4-5,7-10H2/t11-,12+,13+,15+/m0/s1				cas	70711-82-9;	;kegg	C10791;	;knapsack	C00002240;	;formula	C15H20N2O
chebi:109334				N-[2-methyl-5-(2-thiazolo[5,4-b]pyridinyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide		435.565	CC1=C(C=C(C=C1)C2=NC3=C(S2)N=CC=C3)NS(=O)(=O)C4=CC5=C(CCCC5)C=C4	LMZQJGGRXMHMEB-UHFFFAOYSA-N	C23H21N3O2S2	InChI=1S/C23H21N3O2S2/c1-15-8-9-18(22-25-20-7-4-12-24-23(20)29-22)14-21(15)26-30(27,28)19-11-10-16-5-2-3-6-17(16)13-19/h4,7-14,26H,2-3,5-6H2,1H3				lincs	LSM-20732;	;formula	C23H21N3O2S2
chebi:82293				Benzyl violet 4B		[Na+].CCN(Cc1ccc(cc1)S(O)(=O)=O)c1ccc(cc1)C(c1ccc(cc1)N(C)C)=C1C=CC(C=C1)=[N+](CC)Cc1cccc(c1)S([O-])(=O)=O	734.87900	Benzyl Violet	CIGATVLAEMOWGZ-UHFFFAOYSA-N	C39H41N3NaO6S2	InChI=1S/C39H41N3O6S2.Na/c1-5-41(27-29-10-24-37(25-11-29)49(43,44)45)35-20-14-32(15-21-35)39(31-12-18-34(19-13-31)40(3)4)33-16-22-36(23-17-33)42(6-2)28-30-8-7-9-38(26-30)50(46,47)48;/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48);/q;+1				cas	1694-09-3;	;kegg	C19198;	;formula	C39H41N3NaO6S2
chebi:39132				beryllium cation		Be	beryllium cations		chebi:39133		formula	Be
chebi:101524				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		391.505	C21H33N3O4	AZDABJQXNZGANX-ZRGWGRIASA-N	InChI=1S/C21H33N3O4/c1-6-7-20(25)23-16-8-9-17-18(10-16)28-13-15(3)22-11-14(2)19(27-5)12-24(4)21(17)26/h8-10,14-15,19,22H,6-7,11-13H2,1-5H3,(H,23,25)/t14-,15+,19-/m1/s1	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN[C@H](CO2)C)C)OC)C		chebi:24995		lincs	LSM-12887;	;formula	C21H33N3O4
chebi:51676				9,10-diphenylanthracene		C26H18	Anthracene, 9,10-diphenyl-	FCNCGHJSNVOIKE-UHFFFAOYSA-N	c1ccc(cc1)-c1c2ccccc2c(-c2ccccc2)c2ccccc12	330.42110	DPA	InChI=1S/C26H18/c1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)26(20-13-5-2-6-14-20)24-18-10-8-16-22(24)25/h1-18H	9,10-diphenylanthracene				cas	1499-10-1;	;beilstein	1914010;	;wikipedia	9\,10-Diphenylanthracene;	;reaxys	1914010;	;formula	C26H18
chebi:86060				L-idose		180.15590	L-idose	L-ido-hexose	C6H12O6		chebi:37709		formula	C6H12O6
chebi:87695				3-oxooleoyl-CoA(4-)		3-oxo-(9Z-octadecenoyl)-CoA	1041.935	AVEYYKDEKGJVBU-BPMMELMSSA-J	(9Z)-3-oxooctadecenoyl-coenzyme A(4-)	3-oxooleoyl-coenzyme A(4-)	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(CCCCC/C=C\\CCCCCCCC)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	(9Z)-3-oxooctadecenoyl-CoA(4-)	InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11-12,25-26,28,32-34,38,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b12-11-/t28-,32-,33-,34+,38-/m1/s1	C39H62N7O18P3S		chebi:57347	chebi:77331	chebi:83139		formula	C39H62N7O18P3S
chebi:91765				1-[4-[3-(4-fluorophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea		CC(C=CC1=CC(=CC=C1)OC2=CC=C(C=C2)F)N(C(=O)N)O	InChI=1S/C17H17FN2O3/c1-12(20(22)17(19)21)5-6-13-3-2-4-16(11-13)23-15-9-7-14(18)8-10-15/h2-12,22H,1H3,(H2,19,21)	316.328	C17H17FN2O3	UAIYNMRLUHHRMF-UHFFFAOYSA-N		chebi:35618		lincs	LSM-1650;	;formula	C17H17FN2O3
chebi:60111				N(5)-[amino(hydroxyimino)methyl]-L-ornithine zwitterion		FQWRAVYMZULPNK-BYPYZUCNSA-N	(2S)-2-azaniumyl-5-(N''-hydroxycarbamimidamido)pentanoate	C6H14N4O3	InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1	NC(NCCC[C@H]([NH3+])C([O-])=O)=NO	190.20040	(2S)-2-ammonio-5-(N''-hydroxycarbamimidamido)pentanoate				formula	C6H14N4O3
chebi:98311				N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-chlorobenzamide		C25H25ClF3N3O5	539.932	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4Cl)CC(=O)NCC(F)(F)F	KEGRQPVLAXHQPZ-ZRCAFCQKSA-N	InChI=1S/C25H25ClF3N3O5/c1-32-19-8-7-15(11-22(33)30-13-25(27,28)29)37-21(19)12-36-20-9-6-14(10-17(20)24(32)35)31-23(34)16-4-2-3-5-18(16)26/h2-6,9-10,15,19,21H,7-8,11-13H2,1H3,(H,30,33)(H,31,34)/t15-,19-,21-/m0/s1				lincs	LSM-9690;	;formula	C25H25ClF3N3O5
chebi:34717				Dimethylstilbestrol		(E)-4,4'-(1,2-Dimethyl-1,2-ethenediyl)bisphenol	C16H16O2	C\\C(c1ccc(O)cc1)=C(\\C)c1ccc(O)cc1	240.298	Dimethylstilbestrol	XPINIPXARSNZDM-VAWYXSNFSA-N	InChI=1S/C16H16O2/c1-11(13-3-7-15(17)8-4-13)12(2)14-5-9-16(18)10-6-14/h3-10,17-18H,1-2H3/b12-11+				cas	552-80-7;	;kegg	C14234;	;formula	C16H16O2
chebi:57892				3-(dioxido-lambda(5)-azanylidene)propanoate(2-)		3-(dioxido-lambda(5)-azanylidene)propanoate	3-(dioxido-lambda(5)-azanylidene)propanoate dianion	InChI=1S/C3H4NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H-,5,6,7,8)/q-1/p-1	KXXXIVRXVXKXPA-UHFFFAOYSA-M	[O-]C(=O)CC=[N+]([O-])[O-]	117.06020	C3H3NO4		chebi:35757		formula	C3H3NO4
chebi:69737				N-[2-(4-Hydroxyphenyl)-2-oxoethyl]acetamide		InChI=1S/C10H11NO3/c1-7(12)11-6-10(14)8-2-4-9(13)5-3-8/h2-5,13H,6H2,1H3,(H,11,12)	HBFARTJEFUKQDS-UHFFFAOYSA-N	CC(=O)NCC(=O)c1ccc(O)cc1	193.19920	C10H11NO3		chebi:22187		pmid	21591808;	;formula	C10H11NO3
chebi:117784				N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		595.793	BJJOMMAJAORXGV-JTNFPWQOSA-N	C30H49N3O7S	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h14-15,17,21-24,28,31,34H,6-13,16,18-20H2,1-5H3/t21-,22+,23-,28-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3		chebi:24995		lincs	LSM-29233;	;formula	C30H49N3O7S
chebi:113440				4-chloro-N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C22H32ClN5O5S/c1-16-11-28(17(2)14-29)22(30)5-4-10-27-12-19(24-25-27)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,12,16-17,21,29H,4-5,10-11,13-15H2,1-3H3/t16-,17+,21-/m0/s1	FLBHXJCYMARYBO-FVJLSDCUSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@H](C)CO	514.040	C22H32ClN5O5S		chebi:24995		lincs	LSM-24850;	;formula	C22H32ClN5O5S
chebi:19074				1-nitro-1,2-dihydro-1,3,5-triazine		1-nitro-1,2-dihydro-1,3,5-triazine	C3H4N4O2	BBKITNQUCNTOHU-UHFFFAOYSA-N	InChI=1S/C3H4N4O2/c8-7(9)6-2-4-1-5-3-6/h1-2H,3H2	128.08962	[O-][N+](=O)N1CN=CN=C1				beilstein	8137433;	;um-bbd_compid	c0794;	;formula	C3H4N4O2
chebi:89121				PI(20:4(8Z,11Z,14Z,17Z)/16:0)		PIno(20:4w3/16:0)	PIno(20:4/16:0)	PI(20:4n3/16:0)	PI(20:4/16:0)	PIno(36:4)	PI(36:4)	Phosphatidylinositol(20:4/16:0)	1-Eicsoatetraenoyl-2-palmitoyl-sn-glycero-3-phosphoinositol	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O	LPQVHUAOGUAQEW-CRQXIUBQSA-N	Phosphatidylinositol(20:4w3/16:0)	1-Eicsoic acid	859.076	[(2R)-2-(hexadecanoyloxy)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	1-(8Z,11Z,14Z,17Z-Eicosapentaenoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	C45H79O13P	Phosphatidylinositol(20:4n3/16:0)	PIno(20:4n3/16:0)	1-Eicsoate	InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,37,40-45,48-52H,3-4,6,8-10,12,14-16,19,21,23-36H2,1-2H3,(H,53,54)/b7-5-,13-11-,18-17-,22-20-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	Phosphatidylinositol(36:4)	PI(20:4w3/16:0)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09899;	;metacyc	Phosphatidylinositols;	;formula	C45H79O13P;	;pmid	20671299
chebi:112390				cyclopropanecarboxylic acid [5-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-ethoxyphenyl] ester		CCOC1=C(C=C(C=C1)C2C(=C(OC3=NNC(=C23)C)N)C#N)OC(=O)C4CC4	380.398	InChI=1S/C20H20N4O4/c1-3-26-14-7-6-12(8-15(14)27-20(25)11-4-5-11)17-13(9-21)18(22)28-19-16(17)10(2)23-24-19/h6-8,11,17H,3-5,22H2,1-2H3,(H,23,24)	C20H20N4O4	GYGQYYUWPUQNBB-UHFFFAOYSA-N				lincs	LSM-23802;	;formula	C20H20N4O4
chebi:63730				7-methylguanosine 5'-diphosphate(1+)		SBASPRRECYVBRF-KQYNXXCUSA-O	7-methylguanosine diphosphate	7-methyl-GDP(1+)	C11H18N5O11P2	7-methylguanosine diphosphate(1+)	458.23500	C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	7-methyl-GDP	InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p+1/t4-,6-,7-,10-/m1/s1	7-methylguanosine 5'-(trihydrogen diphosphate)		chebi:37121		reaxys	4061822;	;formula	C11H18N5O11P2
chebi:81919				Fluchloralin		C12H13ClF3N3O4	CCCN(CCCl)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O	355.69800	InChI=1S/C12H13ClF3N3O4/c1-2-4-17(5-3-13)11-9(18(20)21)6-8(12(14,15)16)7-10(11)19(22)23/h6-7H,2-5H2,1H3	MNFMIVVPXOGUMX-UHFFFAOYSA-N				cas	33245-39-5;	;kegg	C18730;	;formula	C12H13ClF3N3O4
chebi:6673				malvalic acid		7-(2-octylcycloprop-1-en-1-yl)heptanoic acid	C18H32O2	HPSSZFFAYWBIPY-UHFFFAOYSA-N	CCCCCCCCC1=C(CCCCCCC(O)=O)C1	2-octyl-1-cyclopropene-1-heptanoic acid	Malvalic acid	Malvalsaeure	8,9-Methylen-8-heptadecensaeure	280.44548	8,9-methylene-8Z-heptadecenoic acid	InChI=1S/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20)		chebi:15904	chebi:23501	chebi:25413		kegg	C08321;	;formula	C18H32O2;	;lipid_maps_instance	LMFA01140002;	;cas	503-05-9;	;pmid	7759021	5512548	13430715;	;knapsack	C00001227;	;reaxys	1970279
chebi:31176				Adipiodone		Adipiodone	C20H14I6N2O6	Iodipamide				cas	606-17-7;	;kegg	D01774;	;formula	C20H14I6N2O6
chebi:129643				4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4,4,4-trifluoro-1-oxobutyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C30H43F6N3O6	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	655.670	VVKQUOIOXTWGEY-VWEIPLKFSA-N	InChI=1S/C30H43F6N3O6/c1-19-16-39(20(2)18-40)28(43)23-15-22(37-26(41)10-12-29(31,32)33)8-9-24(23)45-21(3)7-5-6-14-44-25(19)17-38(4)27(42)11-13-30(34,35)36/h8-9,15,19-21,25,40H,5-7,10-14,16-18H2,1-4H3,(H,37,41)/t19-,20+,21+,25+/m1/s1		chebi:24995		lincs	LSM-41194;	;formula	C30H43F6N3O6
chebi:62114				beta-D-Glcp-(1->3)-beta-D-GlcpA-(1->4)-beta-D-Glcp		WLGYAYLOJBIVIL-DNZDHMGISA-N	(Glc)2 (GlcA)1	InChI=1S/C18H30O17/c19-1-3-5(21)6(22)9(25)17(32-3)34-13-10(26)14(15(28)29)35-18(11(13)27)33-12-4(2-20)31-16(30)8(24)7(12)23/h3-14,16-27,30H,1-2H2,(H,28,29)/t3-,4-,5-,6+,7-,8-,9-,10+,11-,12-,13+,14+,16-,17+,18-/m1/s1	C18H30O17	beta-D-glucosyl-(1->3)-beta-D-glucuronosyl-(1->4)-beta-D-glucose	beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranuronosyl-(1->4)-beta-D-glucopyranose	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]([C@H]2O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	beta-D-Glc-(1->3)-beta-D-GlcA-(1->4)-beta-D-Glc	518.42060				kegg	G08229;	;pmid	14638780;	;formula	C18H30O17
chebi:127680				(6S,7S,8R)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		339.228	CCN1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br	YPNLXOUGQFNUKR-IPYPFGDCSA-N	C15H19BrN2O2	InChI=1S/C15H19BrN2O2/c1-2-17-7-12-15(10-3-5-11(16)6-4-10)13(9-19)18(12)14(20)8-17/h3-6,12-13,15,19H,2,7-9H2,1H3/t12-,13+,15+/m1/s1				lincs	LSM-39237;	;formula	C15H19BrN2O2
chebi:37814				dialkylglycerophosphoethanolamine		dialkylglycerophosphoethanolamines		chebi:36314		formula	
chebi:86760				lignin cw compound-2068		CC(=O)OC1=CC=C(C=C1)/C=C/C(=O)OC[C@H]([C@H](C2=CC(=C(C(=C2)OC)OC(C)=O)OC)O)OC3=CC=CC=C3OC	JBGFJCZYGRXPRT-SISFDJNFSA-N	InChI=1S/C31H32O11/c1-19(32)40-23-13-10-21(11-14-23)12-15-29(34)39-18-28(42-25-9-7-6-8-24(25)36-3)30(35)22-16-26(37-4)31(41-20(2)33)27(17-22)38-5/h6-17,28,30,35H,18H2,1-5H3/b15-12+/t28-,30+/m1/s1	580.194461844	C31H32O11				formula	C31H32O11
chebi:36142				levuglandin		levuglandins		chebi:23899		formula	
chebi:34334		chebi:20023		3-formylsalicylic acid		166.13080	OC(=O)c1cccc(C=O)c1O	C8H6O4	3-Formylsalicylic acid	YOEUNKPREOJHBW-UHFFFAOYSA-N	3-carboxy-2-hydroxybenzaldehyde	2-hydroxy-3-formylbenzoic acid	3-formyl-2-hydroxybenzoic acid	2-Hydroxyisophthalaldehydic acid	InChI=1S/C8H6O4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H,(H,11,12)		chebi:25389	chebi:17478		cas	610-04-8;	;um-bbd_compid	c0728;	;kegg	C14096;	;reaxys	1102567;	;formula	C8H6O4	166.13080
chebi:130531				(6S,7S,8S)-N-(3-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C25H26FN3O3	435.492	InChI=1S/C25H26FN3O3/c1-2-3-4-6-17-9-11-18(12-10-17)24-21-14-28(15-23(31)29(21)22(24)16-30)25(32)27-20-8-5-7-19(26)13-20/h5,7-13,21-22,24,30H,2-3,14-16H2,1H3,(H,27,32)/t21-,22-,24+/m1/s1	CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC(=CC=C4)F	UCBYLLYLADIOJP-AKFKNWHVSA-N				lincs	LSM-42080;	;formula	C25H26FN3O3
chebi:107208				N-[6-amino-2,4-dioxo-1-(phenylmethyl)-5-pyrimidinyl]-2-[(1-ethyl-2-benzimidazolyl)thio]-N-methylacetamide		464.542	InChI=1S/C23H24N6O3S/c1-3-28-17-12-8-7-11-16(17)25-23(28)33-14-18(30)27(2)19-20(24)29(22(32)26-21(19)31)13-15-9-5-4-6-10-15/h4-12H,3,13-14,24H2,1-2H3,(H,26,31,32)	CRLSRLPQMRZXHJ-UHFFFAOYSA-N	C23H24N6O3S	CCN1C2=CC=CC=C2N=C1SCC(=O)N(C)C3=C(N(C(=O)NC3=O)CC4=CC=CC=C4)N				lincs	LSM-18562;	;formula	C23H24N6O3S
chebi:28062		chebi:19548	chebi:1073		2-deoxy-2,3-dehydro-N-acetylneuraminic acid		291.25462	InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1	Neu2en5Ac	JINJZWSZQKHCIP-UFGQHTETSA-N	5-acetamido-2,6-anhydro-3,5-dideoxy-D-glycero-D-galacto-non-2-enonic acid	C11H17NO8	2-Deoxy-2,3-dehydro-N-acetylneuraminic acid	[H][C@]1(OC(=C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO		chebi:21622		cas	24967-27-9;	;pdbechem	DAN;	;kegg	C04580;	;formula	C11H17NO8;	;beilstein	1324941;	;reaxys	1324941;	;pmid	11746676
chebi:65992				gypsosaponin A		alpha-L-arabinopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-1-O-[(3beta,16alpha)-3-{[beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranuronosyl]oxy}-16-hydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-galactopyranose	ZIERMPRIKLCOAH-UFFRUREHSA-N	InChI=1S/C74H116O40/c1-25-38(82)44(88)57(112-63-49(93)45(89)52(26(2)104-63)107-62-51(95)53(32(80)23-101-62)108-65-56(41(85)31(79)22-102-65)111-61-47(91)40(84)30(78)21-100-61)66(103-25)114-68(98)74-16-15-69(3,4)17-28(74)27-9-10-35-70(5)13-12-37(71(6,24-76)34(70)11-14-72(35,7)73(27,8)18-36(74)81)106-67-58(113-64-48(92)43(87)42(86)33(19-75)105-64)54(50(94)55(110-67)59(96)97)109-60-46(90)39(83)29(77)20-99-60/h9,24-26,28-58,60-67,75,77-95H,10-23H2,1-8H3,(H,96,97)/t25-,26+,28+,29-,30+,31+,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50+,51-,52+,53+,54+,55+,56-,57-,58-,60+,61+,62+,63+,64+,65+,66+,67-,70+,71+,72-,73-,74-/m1/s1	3-O-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucuronopyranosyl quillaic acid 28-O-alpha-L-arabinopyranosyl-(1->2)alpha-L-arabinopyranosyl-(1->3)beta-D-xylopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-fucopyranoside	C74H116O40	[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@H](O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@H](O[C@]4([H])OC[C@@H](O)[C@H](O[C@]5([H])OC[C@H](O)[C@H](O)[C@H]5O[C@]5([H])OC[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3O)[C@]2(C)C=O)[C@@H]1O[C@]1([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)=O	1645.68880		chebi:33308	chebi:17478		pmid	17409564;	;formula	C74H116O40;	;reaxys	11101555
chebi:7210				N-Acetylleukotriene E4		NAcLTE4	C25H39NO6S	InChI=1S/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)33-19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)/b8-7-,11-10-,13-12+,17-14+/t21?,22-,23+/m0/s1	481.647	[5S-[5R*,6S*(S*),7E,9E,11Z,14Z]]-6-[[2-(acetylamino)-2-carboxyethyl]thio]-5-hydroxy-7,9,11,14-Eicosatetraenoic acid	N Acetyl LTE4	[5S-[5R*,6S*(S*),7E,9E,11Z,14Z]]-6-[[2-(acetylamino)-2-carboxyethyl]thio]-5-hydroxy-7,9,11,14-Eicosatetraenoate	BGGYAYMMFYBWEX-PJEAHERNSA-N	CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SCC(NC(C)=O)C(O)=O)[C@@H](O)CCCC(O)=O	N-Acetylleukotriene E4	(5R,6S,7E,9E,11Z,14Z)-6-{[(2S)-2-carboxy-2-acetamidoethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid	N-Acetyl-LTE4	N-Ac-LTE4		chebi:25029		cas	80115-95-3;	;kegg	C11361;	;hmdb	HMDB05084;	;pmid	2174886	22624806;	;formula	C25H39NO6S
chebi:75104				1-oleoyl-2-nonadecanoyl-sn-glycero-3-phosphate(2-)		UNOREBDSQVPLRN-CFFKTVTHSA-L	(2R)-2-(nonadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate	1-(9Z)-octadecenoyl-2-nonadecanoyl-sn-glycero-3-phosphate	C40H75O8P	InChI=1S/C40H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38H,3-17,19,21-37H2,1-2H3,(H2,43,44,45)/p-2/b20-18-/t38-/m1/s1	CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])([O-])=O	PA 18:1(omega-9)/19:0(2-)	1-(9Z)-octadecenoyl-2-nonadecanoyl-sn-glycero-3-phosphate(2-)	1-(9Z)-octadecenoyl-2-nonadecanoyl-3-sn-phosphatidate(2-)	714.99250		chebi:58608		formula	C40H75O8P
chebi:131731				cefazedone		548.447	VTLCNEGVSVJLDN-MLGOLLRUSA-N	cefazedone	cefazedonum	(6R,7R)-7-[2-(3,5-dichloro-4-oxopyridin-1(4H)-yl)acetamido]-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	EMD-30087	C18H15Cl2N5O5S3	cefazedona	Refosporen	C1(=NN=C(S1)SCC2=C(N3[C@](SC2)([C@@](C3=O)(NC(CN4C=C(C(C(=C4)Cl)=O)Cl)=O)[H])[H])C(=O)O)C	InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1	Refosporene		chebi:23066	chebi:33575		wikipedia	Cefazedone;	;kegg	D07237;	;formula	C18H15Cl2N5O5S3;	;cas	56187-47-4;	;patent	DE2345402	DE2621011	DE2626026	DE2627204	US4153693;	;pmid	582715	25947397	582714	582719	546431	39575	582716	582720	385009	582713	582722	385008	385010	582721	582725	582726	114187	25464101;	;reaxys	5399221
chebi:88388				PI(16:0/20:0)		[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])(O)=O	1-Palmitoyl-2-arachidonyl-sn-glycero-3-phosphoinositol	PIno(36:0)	RWZGSUKHWVGIAM-SNXKPFKBSA-N	C45H87O13P	Phosphatidylinositol(16:0/20:0)	PIno(16:0/20:0)	[(2R)-3-(hexadecanoyloxy)-2-(icosanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	867.140	PI(36:0)	InChI=1S/C45H87O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h37,40-45,48-52H,3-36H2,1-2H3,(H,53,54)/t37-,40?,41-,42?,43?,44?,45-/m1/s1	1-Hexadecanoyl-2-eicosanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(36:0)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09785;	;metacyc	Phosphatidylinositols;	;formula	C45H87O13P;	;pmid	20671299
chebi:128132				N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		C32H46FN3O6S	RTHCXGNRZPZERE-PHSVBEEISA-N	619.790	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CC4	InChI=1S/C32H46FN3O6S/c1-22-18-36(23(2)21-37)32(38)29-17-27(34-43(39,40)28-13-10-26(33)11-14-28)12-15-30(29)42-24(3)7-5-6-16-41-31(22)20-35(4)19-25-8-9-25/h10-15,17,22-25,31,34,37H,5-9,16,18-21H2,1-4H3/t22-,23+,24-,31+/m0/s1		chebi:24995		lincs	LSM-39687;	;formula	C32H46FN3O6S
chebi:60073				N-acylneuraminate		C10H15NO9R	293.22740	an N-acylneuraminate	5-alkanamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonate	N-acylneuraminate cation	[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC([*])=O)C([O-])=O)[C@H](O)[C@H](O)CO		chebi:29067	chebi:63551	chebi:62944		formula	C10H15NO9R
chebi:105746				3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-furanyl]benzoic acid methyl ester		CC1=C(C(=O)NN1)C(C2=CC=C(O2)C3=CC(=CC=C3)C(=O)OC)C4=C(NNC4=O)C	InChI=1S/C21H20N4O5/c1-10-16(19(26)24-22-10)18(17-11(2)23-25-20(17)27)15-8-7-14(30-15)12-5-4-6-13(9-12)21(28)29-3/h4-9,18H,1-3H3,(H2,22,24,26)(H2,23,25,27)	C21H20N4O5	408.408	XHCYOXYTVCQWBK-UHFFFAOYSA-N		chebi:36054		lincs	LSM-17108;	;formula	C21H20N4O5
chebi:68647				regorafenib		4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide	BAY 73-4506	CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)ccn1	C21H15ClF4N4O3	FNHKPVJBJVTLMP-UHFFFAOYSA-N	Regorafenibum	482.81500	regorafenib	InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)	regorafenibum		chebi:35618	chebi:25529		wikipedia	Regorafenib;	;lincs	LSM-1226;	;kegg	D10138;	;formula	C21H15ClF4N4O3;	;cas	755037-03-7;	;patent	WO2008089389	WO2011128261	WO2008043446	US2006058358	WO2007054216	WO2008058644	WO2006125540	WO2007068380	WO2008089388	WO2007068382	WO2011130728	WO2008055629;	;pmid	22706543	22959186	22785409	22612461	21419931	21170960	22568966	22614970	22421192	22577890	21752724	22777740;	;reaxys	14359949
chebi:57333				2-furoyl-CoA(4-)		2-furylformyl-CoA(4-)	InChI=1S/C26H38N7O18P3S/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)14-4-3-8-46-14)11-48-54(44,45)51-53(42,43)47-10-15-19(50-52(39,40)41)18(35)24(49-15)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-13,15,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,18-,19-,20+,24-/m1/s1	2-furoyl-coenzyme A(4-)	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccco1	857.57100	2-furoyl-coenzyme A tetraanion	IIKOXWXMCPEVLL-DJVIHCHSSA-J	C26H34N7O18P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(furan-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}		chebi:58342		formula	C26H34N7O18P3S
chebi:74684				dopaminoquinone		151.16260	4-(2-Aminoethyl)-O-benzoquinone	Dopamine O-quinone	InChI=1S/C8H9NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5H,3-4,9H2	C8H9NO2	4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-dione	PQPXZWUZIOASKS-UHFFFAOYSA-N	4-(2-Aminoethyl)-1,2-benzoquinone	NCCC1=CC(=O)C(=O)C=C1	DoQ		chebi:132123		kegg	C17755;	;hmdb	HMDB12219;	;formula	C8H9NO2;	;cas	50673-96-6;	;pmid	14985818;	;reaxys	2208690
chebi:85568				phosphatidylcholine O-32:2		C40H78NO7P	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	phosphatidylcholine(O-32:2)	PC(O-32:2)	PC O-32:2	716.023582		chebi:68489		formula	C40H78NO7P
chebi:90954				MCB-613		MCB 613	(2E,6E)-4-ethyl-2,6-bis(3-pyridylmethylene)cyclohexan-1-one	MCB613	InChI=1S/C20H20N2O/c1-2-15-9-18(11-16-5-3-7-21-13-16)20(23)19(10-15)12-17-6-4-8-22-14-17/h3-8,11-15H,2,9-10H2,1H3/b18-11+,19-12+	C20H20N2O	MMBSCBVEHMETSA-GDAWTGGTSA-N	C/1(/C(/CC(C\\C1=C/C2=CN=CC=C2)CC)=C/C3=CN=CC=C3)=O	(2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylene)cyclohexanone	304.386		chebi:3992	chebi:51689		patent	WO2008144011;	;pmid	26267537;	;formula	C20H20N2O;	;reaxys	25955891
chebi:74123				6-guanidinohexanoic acid		6-guanidinocaproic acid	6-carbamimidamidohexanoic acid	173.21290	epsilon-guanidinocaproic acid	InChI=1S/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10)	NSDYIDKTTPXCRH-UHFFFAOYSA-N	NC(=N)NCCCCCC(O)=O	C7H15N3O2				cas	6659-35-4;	;reaxys	1774244;	;formula	C7H15N3O2
chebi:63834				(24S)-5beta-cholestane-3alpha,7alpha,12alpha,24-tetrol		436.66760	C27H48O4	InChI=1S/C27H48O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3/t16-,17+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1	5beta-cholestan-3alpha,7alpha,12alpha,24(S)-tetrol	DOMPIYLJQFTRGI-HVKOMRDASA-N	(24S)-5beta-cholestane-3alpha,7alpha,12alpha,24-tetrol	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C		chebi:48728		formula	C27H48O4
chebi:94515				LSM-5313		InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1	C53H83NO14	958.226	HKVAMNSJSFKALM-DHGBBOBXSA-N	C[C@@H]1CC[C@H]2C[C@@H](C(=CC=CC=C[C@H](C[C@H](C(=O)[C@@H]([C@@H](C(=C[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OCCO)C)C)O)OC)C)C)C)OC		chebi:24995	chebi:25106		lincs	LSM-5313;	;formula	C53H83NO14
chebi:105741				N-(5-bromo-2-pyridinyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-cyclopropanecarboxamide		AXIVSTHBJFCRNV-UHFFFAOYSA-N	CC(=CC1C(C1(C)C)C(=O)NC2=NC=C(C=C2)Br)C	InChI=1S/C15H19BrN2O/c1-9(2)7-11-13(15(11,3)4)14(19)18-12-6-5-10(16)8-17-12/h5-8,11,13H,1-4H3,(H,17,18,19)	323.228	C15H19BrN2O				lincs	LSM-17103;	;formula	C15H19BrN2O
chebi:115984				N-[(5S,6R,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		DGGJSEMSEUAJQA-MPCDZSKCSA-N	InChI=1S/C27H36FN3O4/c1-6-26(32)29-21-11-12-22-24(13-21)35-17-19(3)31(15-20-9-7-8-10-23(20)28)14-18(2)25(34-5)16-30(4)27(22)33/h7-13,18-19,25H,6,14-17H2,1-5H3,(H,29,32)/t18-,19-,25-/m1/s1	C27H36FN3O4	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=CC=C3F)C)OC)C	485.592		chebi:24995		lincs	LSM-27440;	;formula	C27H36FN3O4
chebi:125583				(2R)-2-amino-3-[[5-(2-hydroperoxyethyl)-2,3-dihydroxyphenyl]thio]propanoic acid		C11H15NO6S	289.306	C1=C(C=C(C(=C1O)O)SC[C@@H](C(=O)O)N)CCOO	WTBCXMYMTQGUPP-ZETCQYMHSA-N	InChI=1S/C11H15NO6S/c12-7(11(15)16)5-19-9-4-6(1-2-18-17)3-8(13)10(9)14/h3-4,7,13-14,17H,1-2,5,12H2,(H,15,16)/t7-/m0/s1				lincs	LSM-37124;	;formula	C11H15NO6S
chebi:62695				Ins-1-P-Cer(d20:0/24:0)		IPC-A	(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate	922.30290	IPC-1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC	InChI=1S/C50H100NO11P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-44(53)51-42(41-61-63(59,60)62-50-48(57)46(55)45(54)47(56)49(50)58)43(52)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h42-43,45-50,52,54-58H,3-41H2,1-2H3,(H,51,53)(H,59,60)/t42-,43+,45-,46-,47+,48+,49+,50-/m0/s1	(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl 1D-myo-inositol hydrogen phosphate	C50H100NO11P	WUNMAQLRUBXKIL-PCIXLOPBSA-N		chebi:60245		formula	C50H100NO11P
chebi:102670				(2R,3R,4R)-1-(5-ethyl-2-thiazolyl)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		CCC1=CN=C(S1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CC(=CC=C4)F)CO	InChI=1S/C22H20FN3OS/c1-2-18-12-25-22(28-18)26-19(11-24)21(20(26)13-27)15-8-6-14(7-9-15)16-4-3-5-17(23)10-16/h3-10,12,19-21,27H,2,13H2,1H3/t19-,20-,21+/m0/s1	393.479	C22H20FN3OS	IQRVCTXELZIWDH-PCCBWWKXSA-N				lincs	LSM-14017;	;formula	C22H20FN3OS
chebi:126649				(6R,7S,8S)-4-[(2-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C28H23FN2O3	454.493	C1[C@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5	InChI=1S/C28H23FN2O3/c29-23-9-5-4-8-22(23)28(34)30-16-24-27(25(18-32)31(24)26(33)17-30)21-14-12-20(13-15-21)11-10-19-6-2-1-3-7-19/h1-9,12-15,24-25,27,32H,16-18H2/t24-,25+,27-/m0/s1	JVSILEAOSOYGNI-WEWMWRJBSA-N				lincs	LSM-38212;	;formula	C28H23FN2O3
chebi:60885				(2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate		232.21210	AFPIGEHQFVBSJA-ACIWFXKJSA-M	(E,E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate	C12H10NO4	InChI=1S/C12H11NO4/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,15H,13H2,(H,16,17)/p-1/b6-3+,11-7+	Nc1ccccc1C(=O)\\C=C\\C=C(\\O)C([O-])=O	(2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate		chebi:35976	chebi:36059		metacyc	CPD-12502;	;formula	C12H10NO4;	;pmid	12651123
chebi:27408		chebi:22677	chebi:2935		avenacin A-1		InChI=1S/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3/t27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,46+,47+,48+,49+,50+,51+,52+,53-,54+,55-/m1/s1	1094.24166	3beta-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-16beta,23-dihydroxy-30-oxo-12beta,13-epoxyoleanan-21beta-yl 2-(methylamino)benzoate	C55H83NO21	[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H]4O[C@]44[C@]5([H])C[C@@](C)(C=O)[C@H](C[C@]5(C)[C@@H](O)C[C@@]34C)OC(=O)c3ccccc3NC)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]2(C)CO	Avenacin A-1	SYXUBXTYGFJFEH-PFTGTSLFSA-N				cas	90547-90-3;	;kegg	C08926;	;knapsack	C00003502;	;formula	C55H83NO21
chebi:108124				3-[2-(2,4-dimethyl-3-furanyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)-2-indolone		CC1=COC(=C1C(=O)CC2(C3=CC=CC=C3N(C2=O)CCC4=CC=CC=C4)O)C	389.445	XGRYBDRIDFKQKK-UHFFFAOYSA-N	C24H23NO4	InChI=1S/C24H23NO4/c1-16-15-29-17(2)22(16)21(26)14-24(28)19-10-6-7-11-20(19)25(23(24)27)13-12-18-8-4-3-5-9-18/h3-11,15,28H,12-14H2,1-2H3				lincs	LSM-19501;	;formula	C24H23NO4
chebi:64786				(+)-6-exo-hydroxycamphor		UNOCSJVDJYDPTN-FWWHASMVSA-N	(1S,4R,6S)-6-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one	168.23280	CC1(C)[C@@H]2C[C@H](O)[C@@]1(C)C(=O)C2	C10H16O2	InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3/t6-,7+,10+/m1/s1	(+)-6-exo-hydroxycamphor		chebi:64814		pmid	12231778;	;formula	C10H16O2;	;metacyc	CPD-14301
chebi:57631				dTDP-L-dihydrostreptose(2-)		C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@]1(O)CO	dTDP-L-dihydrostreptose anion	dTDP-L-dihydrostreptose	C16H24N2O15P2	InChI=1S/C16H26N2O15P2/c1-7-4-18(15(23)17-13(7)22)11-3-9(20)10(31-11)5-29-34(25,26)33-35(27,28)32-14-12(21)16(24,6-19)8(2)30-14/h4,8-12,14,19-21,24H,3,5-6H2,1-2H3,(H,25,26)(H,27,28)(H,17,22,23)/p-2/t8-,9-,10+,11+,12-,14?,16+/m0/s1	546.31370	LOULRGSWJAXPFN-RJJWCKLQSA-L	thymidine 5'-{3-[5-deoxy-3-C-(hydroxymethyl)-L-lyxofuranosyl] diphosphate}				formula	C16H24N2O15P2
chebi:75428				2''-O-(6-sinapoylglucosyl)isovitexin		InChI=1S/C38H40O19/c1-51-22-9-15(10-23(52-2)29(22)44)3-8-26(43)53-14-25-31(46)33(48)35(50)38(56-25)57-37-34(49)30(45)24(13-39)55-36(37)28-19(42)12-21-27(32(28)47)18(41)11-20(54-21)16-4-6-17(40)7-5-16/h3-12,24-25,30-31,33-40,42,44-50H,13-14H2,1-2H3/b8-3+/t24-,25-,30-,31+,33+,34+,35-,36+,37-,38+/m1/s1	RRKRYMFERCNLRT-CEMCUFJKSA-N	COc1cc(\\C=C\\C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c3c(O)cc4oc(cc(=O)c4c3O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O	800.71280	(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-2-O-{6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}-D-glucitol	C38H40O19		chebi:36087		formula	C38H40O19
chebi:106657				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C26H36N4O4/c1-6-25(31)28-21-9-10-23-22(12-21)26(32)29(4)16-24(33-5)18(2)14-30(19(3)17-34-23)15-20-8-7-11-27-13-20/h7-13,18-19,24H,6,14-17H2,1-5H3,(H,28,31)/t18-,19-,24-/m0/s1	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C	C26H36N4O4	468.589	LTXUUMGQLHONAZ-JXQFQVJHSA-N		chebi:24995		lincs	LSM-18015;	;formula	C26H36N4O4
chebi:5550				guaiazulene		1,4-dimethyl-7-(1-methylethyl)azulene	Guaiazulene	InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3	FWKQNCXZGNBPFD-UHFFFAOYSA-N	1,4-Dimethyl-7-isopropylazulene	CC(C)c1ccc(C)c2ccc(C)c2c1	3,8-dimethyl-5-(2-propyl)azulene	198.30342	C15H18	7-isopropyl-1,4-dimethylazulene	1,4-dimethyl-7-(propan-2-yl)azulene				beilstein	1365001;	;cas	489-84-9;	;kegg	C09675	D01037;	;knapsack	C00003138;	;formula	C15H18
chebi:106073				5-(2-furanyl)-3-(3-pyridinyl)-1,2,4-oxadiazole		InChI=1S/C11H7N3O2/c1-3-8(7-12-5-1)10-13-11(16-14-10)9-4-2-6-15-9/h1-7H	213.193	C1=CC(=CN=C1)C2=NOC(=N2)C3=CC=CO3	C11H7N3O2	WNMZRKCSRYCUFB-UHFFFAOYSA-N				lincs	LSM-17434;	;formula	C11H7N3O2
chebi:67606				Sampangine		232.23680	InChI=1S/C15H8N2O/c18-15-11-4-2-1-3-10(11)13-12-9(5-7-16-13)6-8-17-14(12)15/h1-8H	O=C1c2ccccc2-c2nccc3ccnc1c23	7H-naphtho[1,2,3-ij][2,7]naphthyridin-7-one	BWQKHOMAOVUASZ-UHFFFAOYSA-N	1,6-Diaza-benzo(de)anthracen-7-one	C15H8N2O				cas	116664-93-8;	;pmid	21504145;	;formula	C15H8N2O
chebi:127318				(6S,7S,8R)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C26H29N3O4/c1-17(2)8-9-18-10-12-19(13-11-18)25-21-14-28(15-24(31)29(21)22(25)16-30)26(32)27-20-6-4-5-7-23(20)33-3/h4-7,10-13,17,21-22,25,30H,14-16H2,1-3H3,(H,27,32)/t21-,22+,25+/m1/s1	447.527	CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4OC	C26H29N3O4	HGEDECRDPWELMS-SLSDLSHTSA-N				lincs	LSM-38877;	;formula	C26H29N3O4
chebi:102764				N-[(2S,4aR,12aR)-5-methyl-2-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		HKYXYLDUIXPRSO-FJIJXJHWSA-N	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC4=C(C=C(C=C4)NC(=O)C5CCOCC5)C(=O)N3C	C27H38N4O6	514.615	InChI=1S/C27H38N4O6/c1-29-9-11-31(12-10-29)25(32)16-20-4-5-22-24(37-20)17-36-23-6-3-19(15-21(23)27(34)30(22)2)28-26(33)18-7-13-35-14-8-18/h3,6,15,18,20,22,24H,4-5,7-14,16-17H2,1-2H3,(H,28,33)/t20-,22+,24-/m0/s1				lincs	LSM-14110;	;formula	C27H38N4O6
chebi:104233				2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide		LKENTIOOFDTILV-UHFFFAOYSA-N	363.814	CC1=CC=C(C=C1)NC(=O)CN(C)CC(=O)NC2=CC(=C(C=C2)F)Cl	InChI=1S/C18H19ClFN3O2/c1-12-3-5-13(6-4-12)21-17(24)10-23(2)11-18(25)22-14-7-8-16(20)15(19)9-14/h3-9H,10-11H2,1-2H3,(H,21,24)(H,22,25)	C18H19ClFN3O2		chebi:22475		lincs	LSM-15597;	;formula	C18H19ClFN3O2
chebi:104770				N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C33H54N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24+,25+,30+/m1/s1	602.806	KOPUKDVKYXJRIR-DUXAABNJSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3	C33H54N4O6		chebi:24995		lincs	LSM-16133;	;formula	C33H54N4O6
chebi:104540				1-[(4R,7R,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea		UCDDDGMWGBQWAH-QJMRKGMQSA-N	526.601	InChI=1S/C28H35FN4O5/c1-17-14-33(26(34)19-8-9-19)18(2)16-38-24-11-10-22(13-23(24)27(35)32(3)15-25(17)37-4)31-28(36)30-21-7-5-6-20(29)12-21/h5-7,10-13,17-19,25H,8-9,14-16H2,1-4H3,(H2,30,31,36)/t17-,18-,25-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4	C28H35FN4O5		chebi:24995		lincs	LSM-15904;	;formula	C28H35FN4O5
chebi:21254				L-beta-methylthioaspartic acid		beta-methylthio-aspartic acid	L-beta-methylthioaspartic acid	(2R,3Xi)-2-amino-3-methylthiobutanedioic acid	3-carboxy-S-methyl-cysteine	3-methylthio-aspartic acid		chebi:83822		formula	
chebi:99893				(2R,3R,3aS,9bS)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C27H35N3O4/c1-28(2)27(33)25-22(16-31)21-15-29-23(24(21)30(25)14-17-6-4-5-7-17)13-12-20(26(29)32)18-8-10-19(34-3)11-9-18/h8-13,17,21-22,24-25,31H,4-7,14-16H2,1-3H3/t21-,22-,24+,25-/m1/s1	BQGNOLIJCHASHD-YQIMAOPZSA-N	C27H35N3O4	465.586	CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)OC)[C@H]2N1CC5CCCC5)CO				lincs	LSM-11272;	;formula	C27H35N3O4
chebi:69263				nigerapyrone F		NLLRTVRDMOKHDF-CUEQUERMSA-N	COc1cc(\\C=C\\C(C)=C\\C(C)=C/c2ccccc2)oc(=O)c1	308.37100	C20H20O3	InChI=1S/C20H20O3/c1-15(11-16(2)12-17-7-5-4-6-8-17)9-10-18-13-19(22-3)14-20(21)23-18/h4-14H,1-3H3/b10-9+,15-11+,16-12-	6-[(1E,3E,5Z)-3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl]-4-methoxy-2H-pyran-2-one		chebi:75885		reaxys	21856164;	;formula	C20H20O3;	;pmid	21774474
chebi:107379				N-(4-phenoxyphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide		PGQAPBDURPHHDJ-UHFFFAOYSA-N	InChI=1S/C23H22N2O2/c26-23(16-22-21-9-5-4-6-17(21)14-15-24-22)25-18-10-12-20(13-11-18)27-19-7-2-1-3-8-19/h1-13,22,24H,14-16H2,(H,25,26)	C1CNC(C2=CC=CC=C21)CC(=O)NC3=CC=C(C=C3)OC4=CC=CC=C4	358.434	C23H22N2O2		chebi:35618		lincs	LSM-18733;	;formula	C23H22N2O2
chebi:62524				penicilloate(2-)		C9H11N2O5SR	[H][C@]1(N[C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC([*])=O)C([O-])=O	259.25900		chebi:61221		formula	C9H11N2O5SR
chebi:85426				3-phenylpropionitrile		3-phenylpropiononitrile	ACRWYXSKEHUQDB-UHFFFAOYSA-N	(2-cyanoethyl)benzene	phenylpropanonitrile	C9H9N	N#CCCc1ccccc1	hydrocinnamique nitrile	3-phenylpropanenitrile	131.17450	hydrocinnamonitrile	beta-phenylethyl cyanide	benzenepropanenitrile	phenylpropionitrile	InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2	beta-phenyl propionitrile	2-phenylethyl cyanide	benzenepropionitrile	1-phenyl-2-cyanoethane		chebi:18379		cas	645-59-0;	;reaxys	636348;	;formula	C9H9N;	;pmid	24919480	22698371	19849791	24264910	11826962	19637256
chebi:64082				RS 39604(1+)		C26H37ClN3O6S	InChI=1S/C26H36ClN3O6S/c1-34-20-12-19(13-21(14-20)35-2)17-36-26-16-24(28)23(27)15-22(26)25(31)5-4-18-6-9-30(10-7-18)11-8-29-37(3,32)33/h12-16,18,29H,4-11,17,28H2,1-3H3/p+1	RS 39604 cation	BKVIWGRFRKLFIO-UHFFFAOYSA-O	555.10600	[H+].COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1				formula	C26H37ClN3O6S
chebi:82123				Oxydeprofos		C7H17O4PS2	260.31100	JAYZFNIOOYPIAH-UHFFFAOYSA-N	CCS(=O)CC(C)SP(=O)(OC)OC	InChI=1S/C7H17O4PS2/c1-5-14(9)6-7(2)13-12(8,10-3)11-4/h7H,5-6H2,1-4H3				cas	2674-91-1;	;kegg	C18984;	;formula	C7H17O4PS2
chebi:30164		chebi:2119	chebi:12124		5-diphospho-1D-myo-inositol pentakisphosphate		1D-myo-Inositol 5-diphosphate pentakisphosphate	1D-myo-inositol 5-diphosphate pentakisphosphate	5-PP-InsP5	1D-myo-inositol 5-diphosphate 1,2,3,4,6-pentakisphosphate	5-Diphosphoinositol pentakisphosphate	(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate	C6H19O27P7	OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O	740.01519	InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+	1,2,3,4,6-pentakis-O-phosphono-1D-myo-inositol 5-(trihydrogen diphosphate)	UPHPWXPNZIOZJL-KXXVROSKSA-N		chebi:25447		beilstein	7970481;	;kegg	C11526;	;formula	C6H19O27P7
chebi:116834				3,5-dichloro-N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-pyridinamine		CC(=NNC1=C(C=C(C=N1)Cl)Cl)C2=CC=C(C=C2)OC(F)F	C14H11Cl2F2N3O	HVIPQVMDUIGIKT-UHFFFAOYSA-N	346.160	InChI=1S/C14H11Cl2F2N3O/c1-8(9-2-4-11(5-3-9)22-14(17)18)20-21-13-12(16)6-10(15)7-19-13/h2-7,14H,1H3,(H,19,21)		chebi:35618		lincs	LSM-28285;	;formula	C14H11Cl2F2N3O
chebi:49250				gamma-ionone		(3E)-4-(2,2-Dimethyl-6-methylenecyclohexyl)-3-buten-2-one	CC(=O)\\C=C\\C1C(=C)CCCC1(C)C	InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3/b8-7+	SFEOKXHPFMOVRM-BQYQJAHWSA-N	gamma-Ionon	192.29730	(3E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one	C13H20O				beilstein	1864436;	;cas	79-76-5;	;formula	C13H20O
chebi:119834				4-chloro-N-[2-(4-nitroanilino)ethyl]benzamide		InChI=1S/C15H14ClN3O3/c16-12-3-1-11(2-4-12)15(20)18-10-9-17-13-5-7-14(8-6-13)19(21)22/h1-8,17H,9-10H2,(H,18,20)	C15H14ClN3O3	C1=CC(=CC=C1C(=O)NCCNC2=CC=C(C=C2)[N+](=O)[O-])Cl	PUMSPUNCRYXTSF-UHFFFAOYSA-N	319.743				lincs	LSM-31278;	;formula	C15H14ClN3O3
chebi:51964				amidimidosulfurous acid		H4N2OS	amidimidosulfurous acid	80.11064	YUHCDOWGHUWBIP-UHFFFAOYSA-N	NS(O)=N	InChI=1S/H4N2OS/c1-4(2)3/h(H4,1,2,3)				formula	H4N2OS
chebi:10046				Wyerone acid		244.243	CC\\C=C/C#CC(=O)c1ccc(\\C=C\\C(O)=O)o1	ZLZFXXJOALTVDA-JWAQTBJPSA-N	Wyerone acid	C14H12O4	InChI=1S/C14H12O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h3-4,7-10H,2H2,1H3,(H,16,17)/b4-3-,10-8+		chebi:48847		cas	54954-14-2;	;kegg	C08466;	;knapsack	C00001300;	;formula	C14H12O4
chebi:86514				N-hexacosahexaenoylsphingosine		666.0712	C44H75NO3	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC([*])=O	Cer(d18:1/22:6)		chebi:52639		pmid	24114462;	;formula	C44H75NO3
chebi:23501				cyclopropenyl fatty acid		cyclopropenoid fatty acids	Cp-FAs	CPE-FA	Cp-FA	CPFAs	CPE-FAs	cyclopropene fatty acids	CPFA	cyclopropenyl fatty acids	cyclopropene fatty acid		chebi:27208	chebi:35744		pmid	4302036	11997456	17323967	5953351;	;formula	
chebi:69217				fatsicarpain B		NXFKKVRHIZTYMJ-HLYSYWIOSA-N	InChI=1S/C30H46O6S/c1-25(2)14-16-30(24(31)32)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(36-37(33,34)35)26(3,4)21(27)10-13-29(22,28)7/h8-9,21-23H,10-18H2,1-7H3,(H,31,32)(H,33,34,35)/t21-,22+,23-,27-,28+,29+,30-/m0/s1	534.74800	rel-(3S)-3-(sulfooxy)oleana-11,13(18)-dien-28-oic acid	CC1(C)CC[C@@]2(CC[C@]3(C)C(C=C[C@@H]4[C@@]5(C)CC[C@H](OS(O)(=O)=O)C(C)(C)[C@@H]5CC[C@@]34C)=C2C1)C(O)=O	C30H46O6S		chebi:26819	chebi:25384		reaxys	21876590;	;formula	C30H46O6S;	;pmid	21766884
chebi:119941				4-(1,3-benzodioxol-5-ylhydrazinylidene)pyrazole-3,5-diamine		246.226	C10H10N6O2	TVJXVUSGFKUFNL-UHFFFAOYSA-N	InChI=1S/C10H10N6O2/c11-9-8(10(12)16-15-9)14-13-5-1-2-6-7(3-5)18-4-17-6/h1-3,13H,4H2,(H4,11,12,14,15,16)	C1OC2=C(O1)C=C(C=C2)NN=C3C(=NN=C3N)N				lincs	LSM-31384;	;formula	C10H10N6O2
chebi:125941				1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		InChI=1S/C29H36N4O6S/c1-19-16-33(20(2)18-34)28(35)15-22-14-23(31-40(4,37)38)12-13-26(22)39-27(19)17-32(3)29(36)30-25-11-7-9-21-8-5-6-10-24(21)25/h5-14,19-20,27,31,34H,15-18H2,1-4H3,(H,30,36)/t19-,20+,27+/m1/s1	568.687	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO	PFQWGWQENUDDJX-JVAFGIKQSA-N	C29H36N4O6S				lincs	LSM-37508;	;formula	C29H36N4O6S
chebi:94133				3-[3,5-bis(trifluoromethyl)anilino]-2-(4-methylphenyl)sulfonyl-2-propenenitrile		InChI=1S/C18H12F6N2O2S/c1-11-2-4-15(5-3-11)29(27,28)16(9-25)10-26-14-7-12(17(19,20)21)6-13(8-14)18(22,23)24/h2-8,10,26H,1H3	C18H12F6N2O2S	CC1=CC=C(C=C1)S(=O)(=O)C(=CNC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C#N	434.357	VAUYKIRTPDSWGR-UHFFFAOYSA-N				lincs	LSM-4745;	;formula	C18H12F6N2O2S
chebi:61542				3-(3-bromopropyl)-5,5-dimethyldihydro-2-furanone		JODBVEWLOHFHLX-UHFFFAOYSA-N	C9H15BrO2	CC1(C)CC(CCCBr)C(=O)O1	3-(3-bromopropyl)-5,5-dimethyldihydro-2(3H)-furanone	3-(3-bromopropyl)-5,5-dimethylbutyrolactone	235.11800	InChI=1S/C9H15BrO2/c1-9(2)6-7(4-3-5-10)8(11)12-9/h7H,3-6H2,1-2H3		chebi:22950		pmid	8075360;	;formula	C9H15BrO2
chebi:84142				1D-myo-inositol 2-phosphate(2-)		C6H11O9P	I2P(2-)	O[C@H]1[C@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O	1D-myo-inositol 2-phosphate	258.12100	D-myo-inositol (2)-monophosphate(2-)	Ins(2)P(2-)	(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	D-myo-inositol (2)-phosphate(2-)	InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4+,5-,6+	Ins2P(2-)	INAPMGSXUVUWAF-QWBQGLJISA-L		chebi:84139		metacyc	CPD-6746;	;formula	C6H11O9P
chebi:129270				N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide		583.675	UPCWMWUOMOWOOD-SXQNJKPJSA-N	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)OC)CC(=O)NC5=CC6=C(CCCC6)C=C5	C34H37N3O6	InChI=1S/C34H37N3O6/c1-37-29-14-13-27(19-32(38)35-24-11-10-21-6-3-4-7-22(21)16-24)43-31(29)20-42-30-15-12-25(18-28(30)34(37)40)36-33(39)23-8-5-9-26(17-23)41-2/h5,8-12,15-18,27,29,31H,3-4,6-7,13-14,19-20H2,1-2H3,(H,35,38)(H,36,39)/t27-,29+,31-/m1/s1				lincs	LSM-40821;	;formula	C34H37N3O6
chebi:50934		chebi:85950		N-acyl-Delta(8)-phytosphingenine		(4R,8E)-4-hydroxysphingenine ceramide	Delta(8)-phytoceramides	N-acylphytosphing-8-enine	CCCCCCCCC\\C=C\\CCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O	DELTA8-phytoceramide	C19H36NO4R	Delta(8)-phytoceramide	N-[(2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]alkanamide		chebi:84403		formula	C19H36NO4R
chebi:111288				2-phenyl-5-(1-piperidinyl)-4-triazolecarbonitrile		253.303	InChI=1S/C14H15N5/c15-11-13-14(18-9-5-2-6-10-18)17-19(16-13)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-10H2	C14H15N5	MORDGEGZZASYEZ-UHFFFAOYSA-N	C1CCN(CC1)C2=NN(N=C2C#N)C3=CC=CC=C3				lincs	LSM-22744;	;formula	C14H15N5
chebi:2994				barringtogenol C		Jegosapogenol A	InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1	490.71500	Acutangenol B	Giganteumgenin M	Theasapogenol B	AYDKOFQQBHRXEW-AAUPIIFFSA-N	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O	Aescinidin	C30H50O5	(3beta,16alpha,21beta,22alpha)-olean-12-ene-3,16,21,22,28-pentol	Careyagenol A	Saniculagenin D				kegg	C08931;	;hmdb	HMDB34525;	;formula	C30H50O5;	;cas	13844-01-4;	;pmid	7764822	12444677;	;knapsack	C00003505;	;reaxys	2229015
chebi:123330				N-[[[2-(2-methylphenoxy)-1-oxoethyl]hydrazo]-sulfanylidenemethyl]-2-nitrobenzamide		InChI=1S/C17H16N4O5S/c1-11-6-2-5-9-14(11)26-10-15(22)19-20-17(27)18-16(23)12-7-3-4-8-13(12)21(24)25/h2-9H,10H2,1H3,(H,19,22)(H2,18,20,23,27)	CC1=CC=CC=C1OCC(=O)NNC(=S)NC(=O)C2=CC=CC=C2[N+](=O)[O-]	388.399	FIGJPPPBXJXISW-UHFFFAOYSA-N	C17H16N4O5S				lincs	LSM-34773;	;formula	C17H16N4O5S
chebi:133421				prostaglandin F1alpha (1-)		InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,18-,19+/m0/s1	[C@H]1([C@H]([C@H](O)C[C@@H]1O)/C=C/[C@H](CCCCC)O)CCCCCCC([O-])=O	DZUXGQBLFALXCR-CDIPTNKSSA-M	C20H35O5	355.490				formula	C20H35O5
chebi:126218				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		575.584	C27H32F3N7O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	COIGCJCCSTWSLX-QZTZHPFYSA-N	InChI=1S/C27H32F3N7O4/c1-17-11-37(18(2)15-38)26(40)22-10-21(32-25(39)14-36-16-31-33-34-36)8-9-23(22)41-24(17)13-35(3)12-19-4-6-20(7-5-19)27(28,29)30/h4-10,16-18,24,38H,11-15H2,1-3H3,(H,32,39)/t17-,18-,24-/m1/s1				lincs	LSM-37785;	;formula	C27H32F3N7O4
chebi:119852				2-(3-nitrophenyl)-5-phenyl-1,3,4-oxadiazole		PPAQPCTUYHOPLY-UHFFFAOYSA-N	267.240	InChI=1S/C14H9N3O3/c18-17(19)12-8-4-7-11(9-12)14-16-15-13(20-14)10-5-2-1-3-6-10/h1-9H	C14H9N3O3	C1=CC=C(C=C1)C2=NN=C(O2)C3=CC(=CC=C3)[N+](=O)[O-]				lincs	LSM-31296;	;formula	C14H9N3O3
chebi:122535				(4S,7S,8R)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		484.611	CCCNC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C	FSCFODAWIHEFCQ-FTRWYGJKSA-N	InChI=1S/C22H36N4O6S/c1-7-10-23-22(28)26-12-15(2)20(31-5)13-25(4)21(27)18-11-17(24-33(6,29)30)8-9-19(18)32-14-16(26)3/h8-9,11,15-16,20,24H,7,10,12-14H2,1-6H3,(H,23,28)/t15-,16-,20-/m0/s1	C22H36N4O6S		chebi:24995		lincs	LSM-33978;	;formula	C22H36N4O6S
chebi:9690				tricholomic acid		(2S)-amino[(5S)-3-oxoisoxazolidin-5-yl]acetic acid	[H][C@]1(CC(=O)NO1)[C@H](N)C(O)=O	alpha-Amino-3-oxo-5-isoxazolidineacetic acid	C5H8N2O4	NTHMUJMQOXQYBR-OKKQSCSOSA-N	InChI=1S/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)/t2-,4-/m0/s1	Tricholomic acid	160.12810		chebi:83925		cas	2644-49-7;	;kegg	C08298;	;knapsack	C00001395;	;formula	C5H8N2O4
chebi:58135				2-(hydroxymethyl)-4-oxobutanoate		QZXWGGGNYORFOK-UHFFFAOYSA-M	InChI=1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)/p-1	2-(hydroxymethyl)-4-oxobutanoate	131.10670	C5H7O4	OCC(CC=O)C([O-])=O		chebi:35974	chebi:36059		formula	C5H7O4
chebi:126763				(6S,7S,8S)-4-[cyclohexyl(oxo)methyl]-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C1CCC(CC1)C(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=CC=C5F	436.519	InChI=1S/C26H29FN2O3/c27-21-9-5-4-8-20(21)17-10-12-18(13-11-17)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)19-6-2-1-3-7-19/h4-5,8-13,19,22-23,25,30H,1-3,6-7,14-16H2/t22-,23-,25+/m1/s1	JWWKORKURDWWBL-OYRHQHFDSA-N	C26H29FN2O3				lincs	LSM-38326;	;formula	C26H29FN2O3
chebi:20970				D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosyl-N-acylsphingosine		D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosyl-N-acylsphingosine	D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosyl-N-acylsphingosines		chebi:18216		
chebi:73012				2-formylpyridine		2-Picolinaldehyde	InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H	2-Picolinealdehyde	Pyridine-2-carboxaldehyde	alpha-picolinaldehyde	Pyridine-2-aldehyde	2-Pyridaldehyde	C6H5NO	[H]C(=O)c1ccccn1	CSDSSGBPEUDDEE-UHFFFAOYSA-N	Picolinaldehyde	Picolinal	2-Pyridinecarbaldehyde	o-Nicotinaldehyde	pyridine-2-carbaldehyde	2-Pyridinecarboxaldehyde	Picolinic aldehyde	2-pyridylformaldehyde	2-Pyridylcarboxaldehyde	2-Pyridylaldehyde	107.11000		chebi:38187		cas	1121-60-4;	;metacyc	CPD0-2011;	;reaxys	105341;	;formula	C6H5NO;	;pmid	22574886
chebi:128347				cyclopropyl-[(1S)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		481.535	C27H29F2N3O3	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)C5CC5)CC6=C(C=CC(=C6)F)F)CO	InChI=1S/C27H29F2N3O3/c1-30-22-10-19(35-2)6-7-20(22)24-25(30)23(12-33)31(11-17-9-18(28)5-8-21(17)29)13-27(24)14-32(15-27)26(34)16-3-4-16/h5-10,16,23,33H,3-4,11-15H2,1-2H3/t23-/m1/s1	VBBNZRJPYJBSEQ-HSZRJFAPSA-N				lincs	LSM-39902;	;formula	C27H29F2N3O3
chebi:132768				angelol-J		InChI=1S/C17H22O6/c1-5-22-15(16(19)17(2,3)20)11-8-10-6-7-14(18)23-12(10)9-13(11)21-4/h6-9,15-16,19-20H,5H2,1-4H3/t15-,16-/m1/s1	6-[(1R,2R)-1-ethoxy-2,3-dihydroxy-3-methylbutyl]-7-methoxy-2H-chromen-2-one	C17H22O6	angelol J	322.354	C=1C(OC2=C(C1)C=C([C@@H](OCC)[C@@H](O)C(O)(C)C)C(=C2)OC)=O	SPEUNNBYNAGBGC-HZPDHXFCSA-N		chebi:35618		reaxys	7387555;	;formula	C17H22O6;	;pmid	17238102
chebi:105557				1-butyl-3-[[(4,5-dimethyl-3-thiophenyl)-oxomethyl]amino]thiourea		285.431	C12H19N3OS2	CCCCNC(=S)NNC(=O)C1=CSC(=C1C)C	GFYPBFCLRNYMIL-UHFFFAOYSA-N	InChI=1S/C12H19N3OS2/c1-4-5-6-13-12(17)15-14-11(16)10-7-18-9(3)8(10)2/h7H,4-6H2,1-3H3,(H,14,16)(H2,13,15,17)				lincs	LSM-16920;	;formula	C12H19N3OS2
chebi:70819				isovaleryl-L-carnitine		(3R)-3-[(3-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate	IGQBPDJNUXPEMT-SNVBAGLBSA-N	245.31530	InChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/t10-/m1/s1	C12H23NO4	CC(C)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	O-3-methylbutanoyl-(R)-carnitine		chebi:133447	chebi:75659	chebi:73025		hmdb	HMDB00688;	;formula	C12H23NO4;	;cas	31023-24-2;	;patent	WO0249639	US7084174	EP1351676	US6906102	US2010189704	US2005143458;	;reaxys	5946880;	;pmid	22770225	2645869
chebi:102348				2-[(2R,4aS,12aS)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide		VOOHCFNIWPJMMM-SLYNCCJLSA-N	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)NC4CCCCC4	C23H33N3O6S	479.592	InChI=1S/C23H33N3O6S/c1-26-19-10-9-17(13-22(27)24-15-6-4-3-5-7-15)32-21(19)14-31-20-11-8-16(25-33(2,29)30)12-18(20)23(26)28/h8,11-12,15,17,19,21,25H,3-7,9-10,13-14H2,1-2H3,(H,24,27)/t17-,19+,21-/m1/s1		chebi:35358		lincs	LSM-13700;	;formula	C23H33N3O6S
chebi:106504				2-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		499.560	C25H33N5O6	InChI=1S/C25H33N5O6/c1-16-12-30(25(33)20-11-26-8-9-27-20)17(2)14-36-21-7-6-18(28-23(31)15-34-4)10-19(21)24(32)29(3)13-22(16)35-5/h6-11,16-17,22H,12-15H2,1-5H3,(H,28,31)/t16-,17-,22+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=NC=CN=C3	QEZINBTXCCLULH-PNLZDCPESA-N		chebi:24995		lincs	LSM-17862;	;formula	C25H33N5O6
chebi:88663				PI(18:2(9Z,12Z)/22:3(10Z,13Z,16Z))		1-Linoleoyl-2-(10Z,13Z,16Z-docosatrienoyl)-sn-glycero-3-phosphoinositol	Phosphatidylinositol(18:2w6/22:3w6)	Phosphatidylinositol(18:2/22:3)	913.167	PIno(18:2w6/22:3w6)	[(2R)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	YBQOXVKCPRSOSB-LDSFHNRKSA-N	PI(40:5)	InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,41,44-49,52-56H,3-10,15-16,20,24-40H2,1-2H3,(H,57,58)/b13-11-,14-12-,19-17-,22-21-,23-18-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	1-(9Z,12Z-Octadecadienoyl)-2-(10Z,13Z,16Z-docosatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PI(18:2n6/22:3n6)	PI(18:2w6/22:3w6)	Phosphatidylinositol(40:5)	PIno(18:2/22:3)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	PI(18:2/22:3)	Phosphatidylinositol(18:2n6/22:3n6)	PIno(40:5)	PIno(18:2n6/22:3n6)	C49H85O13P		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09857;	;metacyc	Phosphatidylinositols;	;formula	C49H85O13P;	;pmid	20671299
chebi:125558				LSM-37084		CC1([C@@H]2C[C@]34CCCN3C(=O)[C@@]2(C=C5C1=[N+](C6=C5C=CC(=C6)C7=CC=CC=C7)[O-])NC4=O)C	InChI=1S/C27H25N3O3/c1-25(2)21-15-26-11-6-12-29(26)24(32)27(21,28-23(26)31)14-19-18-10-9-17(16-7-4-3-5-8-16)13-20(18)30(33)22(19)25/h3-5,7-10,13-14,21H,6,11-12,15H2,1-2H3,(H,28,31)/t21-,26-,27-/m0/s1	439.507	C27H25N3O3	YSHQRTLYKODQCX-PUUVEUEGSA-N				lincs	LSM-37084;	;formula	C27H25N3O3
chebi:96445				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide		510.586	InChI=1S/C26H34N6O5/c1-18-13-32(19(2)16-33)25(34)10-7-11-31-14-21(27-29-31)17-36-24(18)15-30(3)26(35)22-12-23(37-28-22)20-8-5-4-6-9-20/h4-6,8-9,12,14,18-19,24,33H,7,10-11,13,15-17H2,1-3H3/t18-,19+,24-/m1/s1	C26H34N6O5	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)N=N2)[C@@H](C)CO	XYWPMUCHOREPKK-YDIMBITNSA-N		chebi:24995		lincs	LSM-7824;	;formula	C26H34N6O5
chebi:133842				toluquinol		p-toluhydroquinone	p-toluquinol	toluhydroquinone	2,5-toluenediol	methyl-p-hydroquinone	CNHDIAIOKMXOLK-UHFFFAOYSA-N	2-methylhydroquinone	methylhydroquinone	C7H8O2	C=1(C(=CC(=CC1)O)C)O	p-toluhydroquinol	THQ	tolylhydroquinone	2-methylbenzene-1,4-diol	2,5-dihydroxytoluene	InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3	1,4-dihydroxy-2-methylbenzene	124.137				cas	95-71-6;	;reaxys	2041489;	;pmid	17725564	25776491	23603293	25904113	27018653;	;formula	C7H8O2;	;metacyc	CPD-16720
chebi:33005				vanadium(1+)		V	vanadium cation	vanadium(1+)	50.94150	vanadium(1+), ion	vanadium(1+) ion	InChI=1S/V/q+1	V(+)	vanadium(I) cation	GNZKCLSXDUXHNG-UHFFFAOYSA-N	[V+]		chebi:35172		cas	14782-33-3;	;gmelin	15209;	;formula	V
chebi:112142				N-[(4S,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide		C28H37FN4O5	JWVSYBUNCRQTID-XHNVNVPESA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	528.617	InChI=1S/C28H37FN4O5/c1-18-14-33(26(34)16-31(3)4)19(2)17-38-24-12-11-22(30-27(35)20-7-9-21(29)10-8-20)13-23(24)28(36)32(5)15-25(18)37-6/h7-13,18-19,25H,14-17H2,1-6H3,(H,30,35)/t18-,19-,25+/m0/s1		chebi:24995		lincs	LSM-23554;	;formula	C28H37FN4O5
chebi:30726				oxidodiperoxidochromium		CrO5	131.99310	oxidodiperoxidochromium	[CrO(O2)2]	[Cr(O2)2O]	InChI=1S/Cr.2O2.O/c;2*1-2;/q+4;2*-2;	oxidodiperoxidochromium(VI)	ANAFPUYYILZVJQ-UHFFFAOYSA-N	O=[Cr]123OO1.O2O3				gmelin	101104;	;molbase	1211;	;formula	CrO5
chebi:111167				2-[[2-[[2-formamido-4-(methylthio)-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-3-phenylpropanoic acid		CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CCSC)NC=O	InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)	437.555	PRQROPMIIGLWRP-UHFFFAOYSA-N	C21H31N3O5S		chebi:16670		lincs	LSM-22614;	;formula	C21H31N3O5S
chebi:123984				1-(4-fluorophenyl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	535.611	InChI=1S/C29H34FN5O4/c1-19-15-35(20(2)18-36)28(37)25-14-24(33-29(38)32-23-6-4-22(30)5-7-23)8-9-26(25)39-27(19)17-34(3)16-21-10-12-31-13-11-21/h4-14,19-20,27,36H,15-18H2,1-3H3,(H2,32,33,38)/t19-,20+,27+/m1/s1	KYCDDKXJGAYPPP-JVAFGIKQSA-N	C29H34FN5O4				lincs	LSM-35426;	;formula	C29H34FN5O4
chebi:21575		chebi:7105		N-acetyl-amino acid		N-Acetyl amino acid	N-acetyl-amino acids		chebi:51569	chebi:22160		formula	
chebi:82543				4,4',6-Trimethylangelicin		C14H12O3	228.24330	InChI=1S/C14H12O3/c1-7-5-11(15)17-14-10(7)4-8(2)13-12(14)9(3)6-16-13/h4-6H,1-3H3	Cc1coc2c(C)cc3c(C)cc(=O)oc3c12	ZARUKNQGJBWWBA-UHFFFAOYSA-N				cas	90370-29-9;	;kegg	C19538;	;formula	C14H12O3
chebi:35430				3,3'-diiodothyronine		O-(4-hydroxy-3-iodophenyl)-3-iodotyrosine	InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)	3,3'-diiodothyronine	C15H13I2NO4	525.07700	2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid	NC(Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O	3,3'-T2	CPCJBZABTUOGNM-UHFFFAOYSA-N		chebi:24864		cas	70-40-6;	;beilstein	2674477;	;formula	C15H13I2NO4
chebi:95139				cobalt(3+) [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate cyanidecobalt(3+) [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate cyanidecobalt(3+) [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl] hydrogen		FDJOLVPMNUYSCM-WZHZPDAFSA-M	1356.376	C63H89CoN14O14P	CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]	InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1		chebi:33906		lincs	LSM-6408;	;formula	C63H89CoN14O14P
chebi:114232				2,5-dimethyl-3-phenyl-7-pyrazolo[1,5-a]pyrimidinamine		CC1=NC2=C(C(=NN2C(=C1)N)C)C3=CC=CC=C3	C14H14N4	238.288	InChI=1S/C14H14N4/c1-9-8-12(15)18-14(16-9)13(10(2)17-18)11-6-4-3-5-7-11/h3-8H,15H2,1-2H3	NTSHQXQHVLGYOP-UHFFFAOYSA-N				lincs	LSM-25693;	;formula	C14H14N4
chebi:97401				2-[(3S,6aS,8S,10aS)-1-(3,5-dichlorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide		C21H28Cl2N2O6	GXFSXISHSMAVNQ-CADBVGFASA-N	InChI=1S/C21H28Cl2N2O6/c1-29-5-4-24-20(27)9-17-2-3-18-19(31-17)12-30-11-16(26)10-25(18)21(28)13-6-14(22)8-15(23)7-13/h6-8,16-19,26H,2-5,9-12H2,1H3,(H,24,27)/t16-,17-,18-,19+/m0/s1	475.364	COCCNC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2C(=O)C3=CC(=CC(=C3)Cl)Cl)O				lincs	LSM-8780;	;formula	C21H28Cl2N2O6
chebi:96999				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methylphenyl) ester		473.566	InChI=1S/C24H35N5O5/c1-17-7-9-21(10-8-17)34-24(32)27(4)14-22-18(2)13-28(19(3)15-30)23(31)6-5-11-29-20(16-33-22)12-25-26-29/h7-10,12,18-19,22,30H,5-6,11,13-16H2,1-4H3/t18-,19+,22+/m0/s1	C24H35N5O5	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)[C@H](C)CO	YRBTUIBMTXMQGX-NNMXDRDESA-N		chebi:24995		lincs	LSM-8378;	;formula	C24H35N5O5
chebi:6736				melittin		glycyl-L-isoleucylglycyl-L-alanyl-L-valyl-L-leucyl-L-lysyl-L-valyl-L-leucyl-L-threonyl-L-threonylglycyl-L-leucyl-L-prolyl-L-alanyl-L-leucyl-L-isoleucyl-L-seryl-L-tryptophyl-L-isoleucyl-L-lysyl-L-arginyl-L-lysyl-L-arginyl-L-glutaminyl-L-glutamamide	Gly-L-Ile-Gly-L-Ala-L-Val-L-Leu-L-Lys-L-Val-L-Leu-L-Thr-L-Thr-Gly-L-Leu-L-Pro-L-Ala-L-Leu-L-Ile-L-Ser-L-Trp-L-Ile-L-Lys-L-Arg-L-Lys-L-Arg-L-Gln-L-Gln-NH2	VDXZNPDIRNWWCW-JFTDCZMZSA-N	Forapine	Honeybee melittin	InChI=1S/C131H229N39O31/c1-23-71(16)102(163-97(176)60-135)122(194)146-62-98(177)148-74(19)109(181)164-100(69(12)13)124(196)160-88(55-65(4)5)116(188)155-84(41-30-33-51-134)115(187)165-101(70(14)15)125(197)161-90(57-67(8)9)118(190)168-106(77(22)173)128(200)169-105(76(21)172)123(195)147-63-99(178)150-92(58-68(10)11)129(201)170-54-36-44-94(170)121(193)149-75(20)108(180)158-89(56-66(6)7)117(189)166-104(73(18)25-3)127(199)162-93(64-171)120(192)159-91(59-78-61-145-80-38-27-26-37-79(78)80)119(191)167-103(72(17)24-2)126(198)157-83(40-29-32-50-133)111(183)154-85(42-34-52-143-130(139)140)112(184)152-82(39-28-31-49-132)110(182)153-86(43-35-53-144-131(141)142)113(185)156-87(46-48-96(137)175)114(186)151-81(107(138)179)45-47-95(136)174/h26-27,37-38,61,65-77,81-94,100-106,145,171-173H,23-25,28-36,39-60,62-64,132-135H2,1-22H3,(H2,136,174)(H2,137,175)(H2,138,179)(H,146,194)(H,147,195)(H,148,177)(H,149,193)(H,150,178)(H,151,186)(H,152,184)(H,153,182)(H,154,183)(H,155,188)(H,156,185)(H,157,198)(H,158,180)(H,159,192)(H,160,196)(H,161,197)(H,162,199)(H,163,176)(H,164,181)(H,165,187)(H,166,189)(H,167,191)(H,168,190)(H,169,200)(H4,139,140,143)(H4,141,142,144)/t71-,72-,73-,74-,75-,76+,77+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,100-,101-,102-,103-,104-,105-,106-/m0/s1	bee venom melittin	C131H229N39O31	GIGAVLKVLTTGLPALISWIKRKRQQ-NH2	Bee venom melittin	2846.46270	Melitten	CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O	Forapin	Gly-Ile-Gly-Ala-Val-Leu-Lys-Val-Leu-Thr-Thr-Gly-Leu-Pro-Ala-Leu-Ile-Ser-Trp-Ile-Lys-Arg-Lys-Arg-Gln-Gln-NH2		chebi:15841		wikipedia	Melittin;	;kegg	C11198;	;formula	C131H229N39O31;	;cas	20449-79-0;	;reaxys	14626573;	;pmid	24834302	24748389	23907549	24596505	24512991	24675423	25091565	24871991	24875586	24672950	24870598	24766524	25062791	24737943	24496237	24788349	24872433	25053591;	;metacyc	CPD-16010
chebi:124627				N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C22H35N3O5S	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3CC3)[C@@H](C)CO	LKTOUOMEFKMKTF-QYWGDWMGSA-N	InChI=1S/C22H35N3O5S/c1-15-11-25(16(2)14-26)22(27)10-18-9-19(23-31(4,28)29)7-8-20(18)30-21(15)13-24(3)12-17-5-6-17/h7-9,15-17,21,23,26H,5-6,10-14H2,1-4H3/t15-,16-,21-/m0/s1	453.597		chebi:35358		lincs	LSM-36069;	;formula	C22H35N3O5S
chebi:46756				HEPES				chebi:46852	chebi:46851		formula	
chebi:120077				2-[(2S,5R,6S)-5-[[anilino(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetic acid		BUQXSKBONOCLOA-YNEHKIRRSA-N	InChI=1S/C15H20N2O5/c18-9-13-12(7-6-11(22-13)8-14(19)20)17-15(21)16-10-4-2-1-3-5-10/h1-5,11-13,18H,6-9H2,(H,19,20)(H2,16,17,21)/t11-,12+,13+/m0/s1	C1C[C@H]([C@H](O[C@@H]1CC(=O)O)CO)NC(=O)NC2=CC=CC=C2	308.330	C15H20N2O5				lincs	LSM-31520;	;formula	C15H20N2O5
chebi:32419				gadoleic acid		(9Z)-icos-9-enoic acid	eicos-9c-enoic acid	C20H38O2	InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11-	310.51450	LQJBNNIYVWPHFW-QXMHVHEDSA-N	Eicos-9c-ensaeure	cis-Delta(9)-eicosenoic acid	C20:1C	cis-9-eicosenoic acid	9c-Eicosensaeure	(Z)-eicos-9-enoic acid	CCCCCCCCCC\\C=C/CCCCCCCC(O)=O		chebi:23902		beilstein	1727308;	;reaxys	1727308;	;formula	C20H38O2;	;lipid_maps_instance	LMFA01030084
chebi:38274				hypodiboronic acid		B2H4O2	57.65256	(HO)BH-BH(OH)	diborane(4)-1,2-diol	hypodiboronic acid	InChI=1S/B2H4O2/c3-1-2-4/h1-4H	CBPZGCKCIVDQIW-UHFFFAOYSA-N	[H]OB([H])B([H])O[H]	1,2-dihydroxydiborane				formula	B2H4O2
chebi:105480				4-phenyl-N-(2-pyridinyl)butanamide		240.301	C1=CC=C(C=C1)CCCC(=O)NC2=CC=CC=N2	BNDUSXZNAHWOMA-UHFFFAOYSA-N	C15H16N2O	InChI=1S/C15H16N2O/c18-15(17-14-10-4-5-12-16-14)11-6-9-13-7-2-1-3-8-13/h1-5,7-8,10,12H,6,9,11H2,(H,16,17,18)				lincs	LSM-16843;	;formula	C15H16N2O
chebi:99960				2-[(2S,4aS,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		InChI=1S/C33H38N4O5S/c1-36-28-11-10-25(17-31(38)35-24-13-14-37(20-24)19-22-6-3-2-4-7-22)42-30(28)21-41-29-12-9-23(16-27(29)33(36)40)34-32(39)18-26-8-5-15-43-26/h2-9,12,15-16,24-25,28,30H,10-11,13-14,17-21H2,1H3,(H,34,39)(H,35,38)/t24-,25+,28+,30+/m1/s1	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6	YIAMBQQGWRAZTQ-WVWXGCDFSA-N	602.746	C33H38N4O5S				lincs	LSM-11339;	;formula	C33H38N4O5S
chebi:92103				5,7-dihydroxy-2,8-dimethyl-1-benzopyran-4-one		206.195	CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)C	C11H10O4	InChI=1S/C11H10O4/c1-5-3-8(13)10-9(14)4-7(12)6(2)11(10)15-5/h3-4,12,14H,1-2H3	XSSGQRFNGHRFBC-UHFFFAOYSA-N				lincs	LSM-2102;	;formula	C11H10O4
chebi:110253				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	InChI=1S/C27H32N2O5/c1-16(18-5-3-2-4-6-18)28-26(32)14-20-13-22-21-12-19(29-25(31)11-17-7-8-17)9-10-23(21)34-27(22)24(15-30)33-20/h2-6,9-10,12,16-17,20,22,24,27,30H,7-8,11,13-15H2,1H3,(H,28,32)(H,29,31)/t16-,20+,22-,24+,27+/m1/s1	JUGVVXKOEIJUBH-OGFPWRCLSA-N	464.554	C27H32N2O5				lincs	LSM-21702;	;formula	C27H32N2O5
chebi:61085				3-sulfino-L-alanine(1-)		L-cysteine sulfinate	(2R)-2-azaniumyl-3-sulfinatopropanoate	InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-1/t2-/m0/s1	ADVPTQAUNPRNPO-REOHCLBHSA-M	cysteinesulfinate	C3H6NO4S	cysteine sulfinic acid(1-)	cysteine sulfinate	3-sulfino-L-alanine	(2R)-2-ammonio-3-sulfinatopropanoate	[NH3+][C@@H](CS([O-])=O)C([O-])=O	152.14900		chebi:33558		metacyc	3-SULFINOALANINE;	;formula	C3H6NO4S
chebi:27941		chebi:26382	chebi:8636		pullulan		(C37H62O30)n	Pullulan	pullulan		chebi:26384		cas	9057-02-7;	;kegg	C00480	D05363;	;formula	(C37H62O30)n
chebi:125413				N-methyl-N-[5-(1-pyrrolidinyl)pent-3-yn-2-yl]acetamide		VHYUYQHTMPWAPK-UHFFFAOYSA-N	C12H20N2O	InChI=1S/C12H20N2O/c1-11(13(3)12(2)15)7-6-10-14-8-4-5-9-14/h11H,4-5,8-10H2,1-3H3	CC(C#CCN1CCCC1)N(C)C(=O)C	208.300				lincs	LSM-36899;	;formula	C12H20N2O
chebi:88864				PC(22:4(7Z,10Z,13Z,16Z)/14:0)		GPCho(36:4)	FHBLNLYBVANDFG-CCHOKCMJSA-N	782.083	PC(36:4)	C44H80NO8P	Phosphatidylcholine(22:4/14:0)	Phosphatidylcholine(22:4n6/14:0)	(2-{[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	1-Adrenoyl-2-myristoyl-sn-glycero-3-phosphocholine	Lecithin	Phosphatidylcholine(22:4w6/14:0)	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h14,16,19-20,22-23,25,27,42H,6-13,15,17-18,21,24,26,28-41H2,1-5H3/b16-14-,20-19-,23-22-,27-25-/t42-/m1/s1	PC aa C36:4	GPCho(22:4/14:0)	C([C@@](COC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(22:4w6/14:0)	PC(22:4/14:0)	GPCho(22:4n6/14:0)	PC(22:4n6/14:0)	Phosphatidylcholine(36:4)	GPCho(22:4w6/14:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08623;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H80NO8P;	;pmid	24023812
chebi:99093				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]-2-pyrazinecarboxamide		434.511	JKKDNXFJBMMQFP-JENIJYKNSA-N	C20H26N4O5S	InChI=1S/C20H26N4O5S/c25-13-19-17(24-20(26)18-12-21-10-11-22-18)7-6-16(29-19)8-9-23-30(27,28)14-15-4-2-1-3-5-15/h1-5,10-12,16-17,19,23,25H,6-9,13-14H2,(H,24,26)/t16-,17-,19+/m0/s1	C1C[C@@H]([C@H](O[C@@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=NC=CN=C3				lincs	LSM-10472;	;formula	C20H26N4O5S
chebi:91324				N-[2-methyl-5-[[[3-(4-methyl-1-imidazolyl)-5-(trifluoromethyl)phenyl]-oxomethyl]amino]phenyl]-5-isoxazolecarboxamide		CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC(=C2)N3C=C(N=C3)C)C(F)(F)F)NC(=O)C4=CC=NO4	C23H18F3N5O3	469.417	InChI=1S/C23H18F3N5O3/c1-13-3-4-17(10-19(13)30-22(33)20-5-6-28-34-20)29-21(32)15-7-16(23(24,25)26)9-18(8-15)31-11-14(2)27-12-31/h3-12H,1-2H3,(H,29,32)(H,30,33)	IYUFHBXMTTXZBE-UHFFFAOYSA-N		chebi:22702		lincs	LSM-1002;	;formula	C23H18F3N5O3
chebi:116869				N-[2-[2-(dibutylamino)ethylamino]-2-oxoethyl]-2-thiophenecarboxamide		C17H29N3O2S	InChI=1S/C17H29N3O2S/c1-3-5-10-20(11-6-4-2)12-9-18-16(21)14-19-17(22)15-8-7-13-23-15/h7-8,13H,3-6,9-12,14H2,1-2H3,(H,18,21)(H,19,22)	JVAVLEGVDDSMOE-UHFFFAOYSA-N	CCCCN(CCCC)CCNC(=O)CNC(=O)C1=CC=CS1	339.498		chebi:51569		lincs	LSM-28320;	;formula	C17H29N3O2S
chebi:77672				N-acyl-D-phenylalanine		C10H10NO3R	OC(=O)[C@@H](Cc1ccccc1)NC([*])=O	192.19130		chebi:15778		formula	C10H10NO3R
chebi:6556				lucidine B		467.72968	(1S,2R,5S,9S,11R,13S,17R)-5-{[(4aS,5R,7S,8aR)-1-acetyl-7-methyldecahydroquinolin-5-yl]methyl}-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0(2,7).0(13,17)]heptadec-6-ene	InChI=1S/C30H49N3O/c1-18-11-22-16-28-25(23-15-27(22)29(12-18)32(4)17-23)8-7-24(31-28)14-21-10-19(2)13-30-26(21)6-5-9-33(30)20(3)34/h18-19,21-27,29-30H,5-17H2,1-4H3/t18-,19+,21-,22+,23-,24+,25-,26+,27-,29+,30-/m1/s1	(4aS,5R,7S,8aR)-1-acetyl-5-[[(2S,4aR,5S,6aR,7S,9R,10aS)-3,4,4a,5,6,6a,7,8,9,10,10a,11-dodecahydro-9,12-dimethyl-7,5-(iminomethano)-2H-benzo[5,6]cyclohepta[1,2-b]pyridin-2-yl]methyl]decahydro-7-methylquinoline	Serratanine	Lucidine B	C30H49N3O	ZGALAVFQYJOLRQ-XLMCSZFMSA-N	Serratanine A	[H][C@]1(CC[C@]2([H])[C@H]3CN(C)[C@H]4C[C@H](C)C[C@@]([H])(CC2=N1)[C@@]4([H])C3)C[C@@]1([H])C[C@H](C)C[C@@]2([H])N(CCC[C@@]12[H])C(C)=O				kegg	C09869;	;formula	C30H49N3O;	;cas	71384-23-1;	;pmid	10731030;	;knapsack	C00001941;	;reaxys	8599849
chebi:88583				1-Methyl-4-(1-methylpropyl)-benzene		C11H16	InChI=1S/C11H16/c1-4-10(3)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3	LWCFXYMSEGQWNB-UHFFFAOYSA-N	CCC(C)C1=CC=C(C)C=C1	148.245	1-(butan-2-yl)-4-methylbenzene				hmdb	HMDB61809;	;pmid	8229777	24421258	20648015	23675128	22844609	19091086	10022208	22809492;	;formula	C11H16
chebi:103750				LSM-15094		InChI=1S/C25H38N2O5S/c1-5-9-20-12-13-24-22(14-20)32-23(16-26(4)25(29)21-10-7-6-8-11-21)18(2)15-27(19(3)17-28)33(24,30)31/h5,9,12-14,18-19,21,23,28H,6-8,10-11,15-17H2,1-4H3/t18-,19+,23-/m1/s1	478.647	C25H38N2O5S	DIUXSDCPAZQGFR-SELNLUPBSA-N	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3CCCCC3)C)[C@@H](C)CO				lincs	LSM-15094;	;formula	C25H38N2O5S
chebi:108035				3-methoxy-2-(3-pyridinylmethylthio)-4-quinazolinone		ZNSQCCUWJYPCOB-UHFFFAOYSA-N	CON1C(=O)C2=CC=CC=C2N=C1SCC3=CN=CC=C3	InChI=1S/C15H13N3O2S/c1-20-18-14(19)12-6-2-3-7-13(12)17-15(18)21-10-11-5-4-8-16-9-11/h2-9H,10H2,1H3	299.349	C15H13N3O2S				lincs	LSM-19412;	;formula	C15H13N3O2S
chebi:35991				penam		WSHJJCPTKWSMRR-RXMQYKEDSA-N	InChI=1S/C5H7NOS/c7-4-3-5-6(4)1-2-8-5/h5H,1-3H2/t5-/m1/s1	clavams	C5H7NOS	penam	(5R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one	[H][C@@]12CC(=O)N1CCS2	129.18122	clavam		chebi:35992		beilstein	4374479;	;wikipedia	Clavam;	;formula	C5H7NOS
chebi:112376				4-(1-methyl-3-indolyl)-N-propan-2-ylbutanamide		CC(C)NC(=O)CCCC1=CN(C2=CC=CC=C21)C	InChI=1S/C16H22N2O/c1-12(2)17-16(19)10-6-7-13-11-18(3)15-9-5-4-8-14(13)15/h4-5,8-9,11-12H,6-7,10H2,1-3H3,(H,17,19)	KBGBJGTYOSDAFM-UHFFFAOYSA-N	258.359	C16H22N2O				lincs	LSM-23788;	;formula	C16H22N2O
chebi:118027				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]acetamide		441.478	C23H27N3O6	InChI=1S/C23H27N3O6/c27-13-21-18(26-23(29)9-15-2-1-7-24-11-15)5-4-17(32-21)10-22(28)25-12-16-3-6-19-20(8-16)31-14-30-19/h1-3,6-8,11,17-18,21,27H,4-5,9-10,12-14H2,(H,25,28)(H,26,29)/t17-,18-,21+/m0/s1	C1C[C@@H]([C@H](O[C@@H]1CC(=O)NCC2=CC3=C(C=C2)OCO3)CO)NC(=O)CC4=CN=CC=C4	SPUVHZZOUOXYGN-BBTUJRGHSA-N				lincs	LSM-29476;	;formula	C23H27N3O6
chebi:66077				integracin B		(4R)-11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(8R)-8-hydroxyundecyl]benzoate	IKNYNBVDLOWJFN-AKGWNBJDSA-N	C35H54O7	CCC[C@@H](O)CCCCCCCc1cc(O)cc(O)c1C(=O)O[C@H](CCC)CCCCCCCc1cc(O)cc(O)c1	InChI=1S/C35H54O7/c1-3-15-28(36)19-13-9-6-8-12-18-27-23-31(39)25-33(40)34(27)35(41)42-32(16-4-2)20-14-10-5-7-11-17-26-21-29(37)24-30(38)22-26/h21-25,28,32,36-40H,3-20H2,1-2H3/t28-,32-/m1/s1	586.79910		chebi:36054	chebi:35681		reaxys	22818305;	;formula	C35H54O7;	;pmid	22544479
chebi:99828				(2R,3R,3aS,9bS)-7-[3-[dimethylamino(oxo)methyl]phenyl]-1-ethyl-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		452.547	CCN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC(=CC=C4)C(=O)N(C)C)[C@H]([C@@H]1C(=O)N(C)C)CO	C25H32N4O4	QNTNHIANOHBUGN-KRXUUXHPSA-N	InChI=1S/C25H32N4O4/c1-6-28-21-18(19(14-30)22(28)25(33)27(4)5)13-29-20(21)11-10-17(24(29)32)15-8-7-9-16(12-15)23(31)26(2)3/h7-12,18-19,21-22,30H,6,13-14H2,1-5H3/t18-,19-,21+,22-/m1/s1				lincs	LSM-11207;	;formula	C25H32N4O4
chebi:126268				(6S,7S,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-phenyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		VRBTUMPNFWEVOL-SLQPCKNISA-N	C28H31N3O3	C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=CC=C5	InChI=1S/C28H31N3O3/c32-19-25-27(22-15-13-21(14-16-22)12-11-20-7-3-1-4-8-20)24-17-30(18-26(33)31(24)25)28(34)29-23-9-5-2-6-10-23/h2,5-6,9-10,13-16,20,24-25,27,32H,1,3-4,7-8,17-19H2,(H,29,34)/t24-,25-,27+/m1/s1	457.565				lincs	LSM-37834;	;formula	C28H31N3O3
chebi:128838				(6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-(1-oxo-2-pyridin-4-ylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)CC3=CC=NC=C3)CO)C4=CC=C(C=C4)Br	OJCJNUJOIVBJQI-FUHIMQAGSA-N	C20H20BrN3O3	430.295	InChI=1S/C20H20BrN3O3/c21-15-3-1-14(2-4-15)20-16-10-23(11-19(27)24(16)17(20)12-25)18(26)9-13-5-7-22-8-6-13/h1-8,16-17,20,25H,9-12H2/t16-,17+,20-/m1/s1				lincs	LSM-40390;	;formula	C20H20BrN3O3
chebi:94982				LSM-6206		418.484	InChI=1S/C22H30N2O6/c1-27-18-15-17(6-7-21(26)24-8-4-3-5-20(24)25)16-19(28-2)22(18)30-14-11-23-9-12-29-13-10-23/h6-7,15-16H,3-5,8-14H2,1-2H3	C22H30N2O6	MUVPSNBQKUTVPB-UHFFFAOYSA-N	COC1=CC(=CC(=C1OCCN2CCOCC2)OC)C=CC(=O)N3CCCCC3=O				lincs	LSM-6206;	;formula	C22H30N2O6
chebi:108771				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-tetrazolyl)acetamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	PROAVNUGSAEHPP-OXYPMYLPSA-N	InChI=1S/C33H39N7O5/c1-23-17-40(24(2)21-41)33(43)16-26-15-27(35-32(42)20-39-22-34-36-37-39)11-14-30(26)45-31(23)19-38(3)18-25-9-12-29(13-10-25)44-28-7-5-4-6-8-28/h4-15,22-24,31,41H,16-21H2,1-3H3,(H,35,42)/t23-,24+,31+/m1/s1	C33H39N7O5	613.708		chebi:35618		lincs	LSM-20170;	;formula	C33H39N7O5
chebi:85147				(9S,10R)-dihydroxyoctadecanoate		InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17+/m1/s1	CCCCCCCC[C@@H](O)[C@@H](O)CCCCCCCC([O-])=O	315.46860	C18H35O4	VACHUYIREGFMSP-SJORKVTESA-M	(9S,10R)-dihydroxystearate	(9S,10R)-dihydroxyoctadecanoate		chebi:59835	chebi:57560		formula	C18H35O4
chebi:129102				LSM-40653		InChI=1S/C28H39N3O5/c1-30-15-12-21-10-11-23(34-3)24(36-21)18-35-26-20(17-29)8-7-9-22(26)27(33)31(2)19-28(16-25(30)32)13-5-4-6-14-28/h7-9,21,23-24H,4-6,10-16,18-19H2,1-3H3/t21-,23+,24-/m1/s1	CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(CC4(CCCCC4)CC1=O)C)C#N)OC	USUYHJGFHZZIFO-YFNKSVMNSA-N	C28H39N3O5	497.627		chebi:35618		lincs	LSM-40653;	;formula	C28H39N3O5
chebi:59482				beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->3)]-L-glycero-alpha-D-manno-Hepp-(1->5)-[alpha-Kdo-(2->4)]-alpha-KDo		InChI=1S/C44H73NO37/c1-10(52)45-19-23(61)21(59)17(8-50)72-37(19)78-35-26(64)25(63)29(12(54)4-46)74-40(35)77-34-28(66)39(75-31(14(56)6-48)36(34)79-38-27(65)24(62)22(60)18(9-51)73-38)76-33-16(3-43(71,41(67)68)81-32(33)15(57)7-49)80-44(42(69)70)2-11(53)20(58)30(82-44)13(55)5-47/h11-40,46-51,53-66,71H,2-9H2,1H3,(H,45,52)(H,67,68)(H,69,70)/t11-,12+,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28+,29-,30-,31-,32-,33-,34-,35+,36-,37-,38+,39-,40-,43-,44-/m1/s1	GlcNAcalpha1-2Hepalpha1-3(Glcbeta1-4)Hepalpha1-5(Kdoalpha2-4)Kdoalpha	beta-D-Glc-(1->4)-[alpha-D-GlcNAc-(1->2)-L-glycero-alpha-D-manno-Hep-(1->3)]-L-glycero-alpha-D-manno-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-KDo	PCHRYGZWVXTYCG-KZVNFAGQSA-N	1208.037	C1[C@H]([C@@H](O[C@H]2O[C@]([C@H]([C@@H]([C@@H]2O)O[C@H]3O[C@]([C@H]([C@@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)([H])[C@H](CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)([H])[C@H](CO)O)[C@](O[C@@]1(O)C(O)=O)([C@@H](CO)O)[H])O[C@]6(O[C@@]([C@H](O)CO)([H])[C@@H]([C@@H](C6)O)O)C(=O)O	N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl-(1->3)-[beta-D-glucosyl-(1->4)]-L-glycero-alpha-D-manno-heptosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulosonic acid	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	C44H73NO37				pmid	11854213;	;formula	C44H73NO37
chebi:94682				1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine		COC1=C(C(=C(C=C1)CN2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)OC)OC	InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3	C27H30F2N2O3	468.537	JQSAYKKFZOSZGJ-UHFFFAOYSA-N				lincs	LSM-5717;	;formula	C27H30F2N2O3
chebi:92048				LSM-2031		InChI=1S/C37H40N2O6/c1-38-13-11-24-19-32(42-4)33-21-27(24)28(38)16-22-7-6-8-26(15-22)44-37-35-25(20-34(43-5)36(37)41)12-14-39(2,3)29(35)17-23-9-10-30(40)31(18-23)45-33/h6-10,15,18-21,28-29H,11-14,16-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1	C37H41N2O6	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=CC=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC	MZTXBESCVZFFQE-URLMMPGGSA-O	609.733		chebi:35618		lincs	LSM-2031;	;formula	C37H41N2O6
chebi:38951				tebupirimfos		O-(2-tert-butylpyrimidin-5-yl) O-ethyl O-isopropyl thiophosphate	AWYOMXWDGWUJHS-UHFFFAOYSA-N	Tebupirimphos	318.37316	Phosphorothioic acid, O-(2-(1,1-dimethylethyl)-5-pyrimidinyl) O-ethyl O-(1-methylethyl) ester	InChI=1S/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3	CCOP(=S)(OC(C)C)Oc1cnc(nc1)C(C)(C)C	O-(2-(1,1-Dimethylethyl)-5-pyrimidinyl) O-ethyl O-(1-methylethyl) phosphorothioate	O-(2-tert-butylpyrimidin-5-yl) O-ethyl O-(propan-2-yl) phosphorothioate	Phostebupirim	C13H23N2O3PS				cas	96182-53-5;	;kegg	C18692;	;formula	C13H23N2O3PS
chebi:119121				2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		411.495	C23H29N3O4	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3	InChI=1S/C23H29N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-9,12,16,19-21,27H,10-11,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19+,20+,21-/m1/s1	YNMAXJORQBUKHH-MBPVOVBZSA-N				lincs	LSM-30570;	;formula	C23H29N3O4
chebi:92110				1-methyl-10-[2-(4-methyl-1-piperazinyl)-1-oxoethyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one		VSWPGAIWKHPTKX-UHFFFAOYSA-N	CC1=C2C(=CS1)C(=O)NC3=CC=CC=C3N2C(=O)CN4CCN(CC4)C	370.470	InChI=1S/C19H22N4O2S/c1-13-18-14(12-26-13)19(25)20-15-5-3-4-6-16(15)23(18)17(24)11-22-9-7-21(2)8-10-22/h3-6,12H,7-11H2,1-2H3,(H,20,25)	C19H22N4O2S				lincs	LSM-2111;	;formula	C19H22N4O2S
chebi:78761				ML-7		1-[(5-iodo-1-naphthyl)sulfonyl]-1,4-diazepane	InChI=1S/C15H17IN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2	GEHJIACZUFWBTK-UHFFFAOYSA-N	1-[(5-iodo-1-naphthyl)sulfonyl]hexahydro-1H-1,4-diazepine	Ic1cccc2c(cccc12)S(=O)(=O)N1CCCNCC1	ML7	C15H17IN2O2S	416.27700		chebi:46946		cas	109376-83-2;	;lincs	LSM-4095;	;pmid	1879528	3108259;	;formula	C15H17IN2O2S;	;reaxys	8570442
chebi:3115				Bipindoside		C29H44O10	InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19+,21+,22+,23+,24+,25-,26+,27+,28-,29-/m0/s1	Bipindoside	C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@@H]1O	WRORFDCUNLGVJF-NKSXRMIXSA-N		chebi:38092		cas	6246-79-3;	;kegg	C08851;	;knapsack	C00003605;	;formula	C29H44O10
chebi:119167				LSM-30616		489.650	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)CC4CC4)C5=CC=CC=C5N2C)[C@@H](C)CO	C30H39N3O3	InChI=1S/C30H39N3O3/c1-20-15-33(21(2)18-34)30(35)29-28(25-11-7-8-12-26(25)32(29)4)24-10-6-5-9-23(24)19-36-27(20)17-31(3)16-22-13-14-22/h5-12,20-22,27,34H,13-19H2,1-4H3/t20-,21-,27-/m0/s1	LKZZFECXVBIFRU-IZVMNLJQSA-N		chebi:46867		lincs	LSM-30616;	;formula	C30H39N3O3
chebi:127413				(2S,3S)-2-(hydroxymethyl)-3-phenyl-N-propyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide		InChI=1S/C22H28N4O2/c1-2-11-24-21(28)25-15-22(16-25)20(17-8-4-3-5-9-17)19(14-27)26(22)13-18-10-6-7-12-23-18/h3-10,12,19-20,27H,2,11,13-16H2,1H3,(H,24,28)/t19-,20+/m1/s1	CCCNC(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC=CC=N3)CO)C4=CC=CC=C4	YGYMJHANAHVBIU-UXHICEINSA-N	C22H28N4O2	380.484				lincs	LSM-38971;	;formula	C22H28N4O2
chebi:36959				carbonothioic O,S-acid		carbonothioic O,S-acid	78.09138	HO-CO-SH	carbonothioic S-acid	[CO(OH)(SH)]	CH2O2S	InChI=1S/CH2O2S/c2-1(3)4/h4H,(H,2,3)	HDFRDWFLWVCOGP-UHFFFAOYSA-N	OC(S)=O	hydroxidooxidosulfanidocarbon		chebi:36960		formula	CH2O2S
chebi:113381				(8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		473.566	InChI=1S/C24H35N5O5/c1-17-11-28(18(2)14-30)24(31)5-4-8-29-20(10-25-26-29)15-32-23(17)13-27(3)12-19-6-7-21-22(9-19)34-16-33-21/h6-7,9-10,17-18,23,30H,4-5,8,11-16H2,1-3H3/t17-,18-,23-/m1/s1	C24H35N5O5	GOEWTOAFXZXQCM-PMAPCBKXSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO		chebi:24995		lincs	LSM-24791;	;formula	C24H35N5O5
chebi:130159				LSM-41709		366.429	C22H23FN2O2	InChI=1S/C22H23FN2O2/c1-2-3-14-4-9-19-18(12-14)21-17(20(13-26)24-19)10-11-25(21)22(27)15-5-7-16(23)8-6-15/h2-9,12,17,20-21,24,26H,10-11,13H2,1H3/t17-,20+,21-/m1/s1	CC=CC1=CC2=C(C=C1)N[C@H]([C@@H]3[C@H]2N(CC3)C(=O)C4=CC=C(C=C4)F)CO	NNJLFCAFAGGWML-JRGCBEDISA-N				lincs	LSM-41709;	;formula	C22H23FN2O2
chebi:69568				Katsumain C		COc1cc(O)c([C@H](\\C=C\\C[C@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c(O)c1C(=O)\\C=C\\c1ccccc1	(2E)-1-{2,4-dihydroxy-3-[(1R,2E,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)-2-hepten-1-yl]-6-methoxyphenyl}-3-phenyl-2-propen-1-one	CHMHCJPJPCCBKX-CJIDPTHHSA-N	C35H34O7	566.64030	InChI=1S/C35H34O7/c1-42-32-22-31(40)33(35(41)34(32)30(39)21-13-23-6-3-2-4-7-23)29(25-14-19-28(38)20-15-25)9-5-8-26(36)16-10-24-11-17-27(37)18-12-24/h2-7,9,11-15,17-22,26,29,36-38,40-41H,8,10,16H2,1H3/b9-5+,21-13+/t26-,29+/m0/s1				pmid	21942765;	;formula	C35H34O7
chebi:5941				intermedine		beta-MSH	C15H25NO5	Intermedine	Intermedinum	[H][C@@]12[C@H](O)CCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@@H](C)O	299.36270	InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+/m1/s1	9-(+)-Trachelanthylretronecine	[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolo[1,2-a]pyrrol-7-yl]methyl (2S,3R)-2,3-dihydroxy-2-isopropylbutanoate	Intermedina	SFVVQRJOGUKCEG-OPQSFPLASA-N		chebi:33308		beilstein	3594490;	;cas	10285-06-0;	;kegg	C10330;	;knapsack	C00002093;	;formula	C15H25NO5
chebi:94018				2-(1H-benzimidazol-2-ylthio)acetic acid methyl ester		222.265	COC(=O)CSC1=NC2=CC=CC=C2N1	LQNXNSNLYCZSOL-UHFFFAOYSA-N	C10H10N2O2S	InChI=1S/C10H10N2O2S/c1-14-9(13)6-15-10-11-7-4-2-3-5-8(7)12-10/h2-5H,6H2,1H3,(H,11,12)				lincs	LSM-4607;	;formula	C10H10N2O2S
chebi:80860				Nigakilactone A		C21H30O6	378.45930	COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@@H](C)[C@H](O)[C@@H](O)[C@@H]([C@@]34C)[C@@]2(C)C1=O	Quassin	ZIVURVYGGHVTQO-CUCOLZSJSA-N	InChI=1S/C21H30O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9-12,14,16-18,23-24H,7-8H2,1-5H3/t9-,10-,11+,12+,14-,16+,17-,18+,20-,21+/m1/s1				kegg	C17012;	;formula	C21H30O6
chebi:29130				2,3-didehydrosparteine		2-dehydrosparteine	2,3-didehydrosparteine	[H][C@@]12CCCCN1C[C@@H]1C[C@H]2CN2C=CCC[C@]12[H]	(7S,7aR,14R,14aS)-1,3,4,7,7a,8,9,13,14,14a-decahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine	InChI=1S/C15H24N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h3,7,12-15H,1-2,4-6,8-11H2/t12-,13-,14+,15-/m0/s1	BWKNRAAXVUYXAH-XQLPTFJDSA-N	232.36454	C15H24N2				cas	67528-17-0;	;reaxys	14625;	;formula	C15H24N2
chebi:82723				ovothiol A zwitterion		Cn1cnc(S)c1C[C@H]([NH3+])C([O-])=O	201.24600	(2S)-2-azaniumyl-3-(1-methyl-4-sulfanyl-1H-imidazol-5-yl)propanoate	C7H11N3O2S	InChI=1S/C7H11N3O2S/c1-10-3-9-6(13)5(10)2-4(8)7(11)12/h3-4,13H,2,8H2,1H3,(H,11,12)/t4-/m0/s1	XWKKYVJREGXHFO-BYPYZUCNSA-N	ovothiol A		chebi:59869		pmid	21247153;	;formula	C7H11N3O2S
chebi:88657				PI(18:2(9Z,12Z)/20:2(11Z,14Z))		PIno(18:2n6/20:2n6)	InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,39,42-47,50-54H,3-10,15-16,20,22-38H2,1-2H3,(H,55,56)/b13-11-,14-12-,19-17-,21-18-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	PI(18:2w6/20:2w6)	PI(18:2/20:2)	Phosphatidylinositol(18:2/20:2)	1-(9Z,12Z-Octadecadienoyl)-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	Phosphatidylinositol(38:4)	Phosphatidylinositol(18:2w6/20:2w6)	KWLSOMXGJQDEIE-BCJFPNFZSA-N	PI(38:4)	C47H83O13P	PIno(18:2/20:2)	887.130	PI(18:2n6/20:2n6)	[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(18:2w6/20:2w6)	1-Linoleoyl-2-eicosadienoyl-sn-glycero-3-phosphoinositol	PIno(38:4)	Phosphatidylinositol(18:2n6/20:2n6)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09853;	;metacyc	Phosphatidylinositols;	;formula	C47H83O13P;	;pmid	20671299
chebi:73757				Ala-Gly		C[C@H](N)C(=O)NCC(O)=O	146.14450	alanylglycine	AG	InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1	C5H10N2O3	CXISPYVYMQWFLE-VKHMYHEASA-N	N-L-Alanylglycine	L-Ala-Gly	L-alanylglycine		chebi:46761		hmdb	HMDB06899;	;formula	C5H10N2O3;	;cas	687-69-4;	;metacyc	ALA-GLY;	;pmid	22017194;	;reaxys	1723438
chebi:83395				(R)-fipronil		437.14800	(R)-(-)-fipronil	InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2/t26-/m1/s1	C12H4Cl2F6N4OS	Nc1c([S@@+]([O-])C(F)(F)F)c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N	5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(R)-(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile	ZOCSXAVNDGMNBV-AREMUKBSSA-N	(-)-fipronil		chebi:83394		pmid	20821427	17687584	14667049	24899256	17562454	25077813	24742550	19355792	18835630	23109279	22502899;	;formula	C12H4Cl2F6N4OS;	;reaxys	11246529
chebi:106451				2-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C25H33N5O6/c1-16-12-30(25(33)20-11-26-8-9-27-20)17(2)14-36-21-7-6-18(28-23(31)15-34-4)10-19(21)24(32)29(3)13-22(16)35-5/h6-11,16-17,22H,12-15H2,1-5H3,(H,28,31)/t16-,17-,22+/m1/s1	499.560	C25H33N5O6	QEZINBTXCCLULH-YVHKJVDXSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=NC=CN=C3		chebi:24995		lincs	LSM-17810;	;formula	C25H33N5O6
chebi:32813		chebi:21669	chebi:12488		N-amidino-L-aspartate(2-)		(2S)-2-carbamimidamidobutanedioate	C5H7N3O4	173.12690	N-amidino-L-aspartate dianion	NC(=N)N[C@@H](CC([O-])=O)C([O-])=O	N-amidino-L-aspartate	VVHOUVWJCQOYGG-REOHCLBHSA-L	InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/p-2/t2-/m0/s1	N-carbamimidoyl-L-aspartate		chebi:28965		formula	C5H7N3O4
chebi:99571				1-cyclohexyl-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C30H48N4O5/c1-21-17-34(18-23-12-14-38-15-13-23)22(2)20-39-27-16-25(32-30(36)31-24-8-6-5-7-9-24)10-11-26(27)29(35)33(3)19-28(21)37-4/h10-11,16,21-24,28H,5-9,12-15,17-20H2,1-4H3,(H2,31,32,36)/t21-,22-,28-/m1/s1	BBKYXTVRCKEXQS-DQCZWYHMSA-N	544.727	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4CCOCC4	C30H48N4O5		chebi:24995		lincs	LSM-10950;	;formula	C30H48N4O5
chebi:83053				1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol		1-arachidonoylglycerophosphoinositol	C29H49O12P	LXUGKKVCSTYZFK-HYNUQJCBSA-N	InChI=1S/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h6-7,9-10,12-13,15-16,22,24-30,32-36H,2-5,8,11,14,17-21H2,1H3,(H,37,38)/b7-6-,10-9-,13-12-,16-15-/t22-,24-,25-,26+,27-,28-,29-/m1/s1	(2R)-2-hydroxy-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	620.667	C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)CC(=O)OC[C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)O	PI(20:4(5Z,8Z,11Z,14Z)/0:0)	1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)		chebi:64930		hmdb	HMDB61690;	;formula	C29H49O12P
chebi:78413				LRRK2-IN-1		LRRK2-IN1	570.68520	C31H38N8O3	InChI=1S/C31H38N8O3/c1-35-15-17-38(18-16-35)22-11-13-39(14-12-22)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3/h5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34)	2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one	COc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)C(=O)N1CCC(CC1)N1CCN(C)CC1	LRRK2IN1	IWMCPJZTADUIFX-UHFFFAOYSA-N		chebi:35618		lincs	LSM-1086;	;pmid	23065705	24725412	24885928	21378983	22952710	24718285	25791676;	;formula	C31H38N8O3;	;reaxys	20482020
chebi:109131				5-[5-(2,3-dihydroindol-1-ylsulfonyl)-2,3-dihydroindol-1-yl]-5-oxopentanoic acid		InChI=1S/C21H22N2O5S/c24-20(6-3-7-21(25)26)22-12-10-16-14-17(8-9-18(16)22)29(27,28)23-13-11-15-4-1-2-5-19(15)23/h1-2,4-5,8-9,14H,3,6-7,10-13H2,(H,25,26)	C1CN(C2=CC=CC=C21)S(=O)(=O)C3=CC4=C(C=C3)N(CC4)C(=O)CCCC(=O)O	414.477	C21H22N2O5S	AWYXXQVWOOKQND-UHFFFAOYSA-N		chebi:46867		lincs	LSM-20529;	;formula	C21H22N2O5S
chebi:94784				(6R,7S)-3-(acetyloxymethyl)-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15+/m0/s1	C16H16N2O6S2	CC(=O)OCC1=C(N2[C@@H]([C@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O	XIURVHNZVLADCM-SWLSCSKDSA-N	396.441		chebi:23066		lincs	LSM-5929;	;formula	C16H16N2O6S2
chebi:60833				naptalam		N-1-napthylphthalamic acid	naptalam	InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)	2-(naphthalen-1-ylcarbamoyl)benzoic acid	N-1-Naphthylphthalamic acid	NPA	C18H13NO3	2-[(1-naphthylamino)carbonyl]benzoic acid	N-1-naphthyl-phthalamidsaeure	2-((1-naphthalenylamino)carbonyl)benzoic acid	JXTHEWSKYLZVJC-UHFFFAOYSA-N	N-(1-naphthalenyl)phthalamic acid	alpha-naphthylphthalamic acid	291.30070	OC(=O)c1ccccc1C(=O)Nc1cccc2ccccc12	2-[N-(1-naphthylcarbamoyl)]benzoic acid	N-alpha-naphthylphthalamic acid	1-N-naphthylphthalamic acid		chebi:33575	chebi:88360	chebi:35735		cas	132-66-1;	;patent	US2556665;	;kegg	C18869;	;reaxys	2814102;	;formula	C18H13NO3
chebi:107163				4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester		UNBPZNCRXJCBKB-UHFFFAOYSA-N	CCOC(=O)C1=C(NC(=O)NC1C2=CC3=C(C=C2)OCO3)CNCCC4=CC=C(C=C4)Cl	457.908	InChI=1S/C23H24ClN3O5/c1-2-30-22(28)20-17(12-25-10-9-14-3-6-16(24)7-4-14)26-23(29)27-21(20)15-5-8-18-19(11-15)32-13-31-18/h3-8,11,21,25H,2,9-10,12-13H2,1H3,(H2,26,27,29)	C23H24ClN3O5				lincs	LSM-18517;	;formula	C23H24ClN3O5
chebi:107178				7-anilino-3-(4-bromophenyl)-5-(4-morpholinyl)-1,4-thiazepine-6-carbonitrile		C22H19BrN4OS	GDJWPEGMOXECJV-UHFFFAOYSA-N	467.383	InChI=1S/C22H19BrN4OS/c23-17-8-6-16(7-9-17)20-15-29-22(25-18-4-2-1-3-5-18)19(14-24)21(26-20)27-10-12-28-13-11-27/h1-9,15,25H,10-13H2	C1COCCN1C2=NC(=CSC(=C2C#N)NC3=CC=CC=C3)C4=CC=C(C=C4)Br				lincs	LSM-18532;	;formula	C22H19BrN4OS
chebi:97516				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclobutanecarboxamide		375.463	C20H29N3O4	CZXCLXHYAUMTPI-BZSNNMDCSA-N	C1CC(C1)C(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCNC(=O)CC3=CC=NC=C3	InChI=1S/C20H29N3O4/c24-13-18-17(23-20(26)15-2-1-3-15)5-4-16(27-18)8-11-22-19(25)12-14-6-9-21-10-7-14/h6-7,9-10,15-18,24H,1-5,8,11-13H2,(H,22,25)(H,23,26)/t16-,17-,18-/m0/s1				lincs	LSM-8895;	;formula	C20H29N3O4
chebi:38396				lamenallenic acid		(E)-5,6,16-octadecatrienoic acid	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,12,14H,4-11,15-17H2,1H3,(H,19,20)/b3-2+	C\\C=C\\CCCCCCCCC=C=CCCCC(O)=O	(16E)-octadeca-5,6,16-trienoic acid	(16E)-5,6,16-octadecatrienoic acid	IHBRXZJPXHXMCN-NSCUHMNNSA-N	278.42960	18:3 5,6,16t	(E)-octadeca-5,6,16-trienoic acid	trans-5,6,16-octadecatrienoic acid	Lamenallensaeure	C18H30O2	trans-octadeca-5,6,16-trienoic acid		chebi:22355	chebi:25633		beilstein	4136861;	;reaxys	4136861;	;pmid	16742552;	;formula	C18H30O2;	;lipid_maps_instance	LMFA01030340
chebi:78289				alpha-L-Fucp-(1->2)-[beta-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-D-Galp		C40H68N2O29	ANBQYFIVLNNZCU-QUTXTDPQSA-N	alpha-L-Fuc-(1->2)-[beta-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-D-Gal	1040.96390	Lewis b-blood group A type 1 antigen hexaose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C40H68N2O29/c1-9-19(49)25(55)27(57)38(61-9)67-30-16(8-46)66-37(69-32-22(52)14(6-44)63-35(60)29(32)59)18(42-12(4)48)31(30)68-40-34(71-39-28(58)26(56)20(50)10(2)62-39)33(23(53)15(7-45)65-40)70-36-17(41-11(3)47)24(54)21(51)13(5-43)64-36/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/t9-,10-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24+,25+,26+,27-,28-,29+,30+,31+,32-,33-,34+,35?,36-,37-,38-,39-,40-/m0/s1	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-D-galactopyranose	Le(b)-blood group A type 1 antigen hexaose	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-D-galactopyranose	beta-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-D-Gal	N-acetyl-beta-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-D-galactose				pmid	394439;	;formula	C40H68N2O29
chebi:127522				1-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C25H40N4O4	UCKREMIJSDYNRS-IXFSTUDKSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3CC3)[C@H](C)CO	InChI=1S/C25H40N4O4/c1-16(2)26-25(32)27-21-8-9-22-20(10-21)11-24(31)29(18(4)15-30)12-17(3)23(33-22)14-28(5)13-19-6-7-19/h8-10,16-19,23,30H,6-7,11-15H2,1-5H3,(H2,26,27,32)/t17-,18+,23-/m0/s1	460.610		chebi:35618		lincs	LSM-39080;	;formula	C25H40N4O4
chebi:123304				3-(2-oxopropyl)-1,4-benzoxazin-2-one		CC(=O)CC1=NC2=CC=CC=C2OC1=O	VPUOSGTXVYASNZ-UHFFFAOYSA-N	C11H9NO3	InChI=1S/C11H9NO3/c1-7(13)6-9-11(14)15-10-5-3-2-4-8(10)12-9/h2-5H,6H2,1H3	203.194				lincs	LSM-34747;	;formula	C11H9NO3
chebi:110868				(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C32H49N3O5	555.750	InChI=1S/C32H49N3O5/c1-23-19-35(24(2)22-36)32(37)29-18-27(33(4)5)13-16-30(29)40-25(3)10-8-9-17-39-31(23)21-34(6)20-26-11-14-28(38-7)15-12-26/h11-16,18,23-25,31,36H,8-10,17,19-22H2,1-7H3/t23-,24-,25+,31+/m1/s1	HLAXWBUNQRUQJP-CYOUBLJMSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-22312;	;formula	C32H49N3O5
chebi:34054				1,2-Epoxyhexadecane		C16H32O	240.425	1,2-Epoxyhexadecane	InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17-16/h16H,2-15H2,1H3	CCCCCCCCCCCCCCC1CO1	DSZTYVZOIUIIGA-UHFFFAOYSA-N		chebi:32955		cas	7320-37-8;	;kegg	C14499;	;formula	C16H32O
chebi:99956				N-[3-(dimethylamino)propyl]-2-[(2S,3R,6R)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		CC1=C(C(=NO1)C)NC(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCCCN(C)C	C19H31N5O5	InChI=1S/C19H31N5O5/c1-12-18(13(2)29-23-12)22-19(27)21-15-7-6-14(28-16(15)11-25)10-17(26)20-8-5-9-24(3)4/h6-7,14-16,25H,5,8-11H2,1-4H3,(H,20,26)(H2,21,22,27)/t14-,15+,16+/m0/s1	409.481	IXKFMJFBYVYICU-ARFHVFGLSA-N				lincs	LSM-11335;	;formula	C19H31N5O5
chebi:117331				2-[(1S,3S,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC5=CC=NC=C5	C27H27FN4O5	InChI=1S/C27H27FN4O5/c28-21-3-1-2-4-22(21)32-27(35)31-17-5-6-23-19(11-17)20-12-18(36-24(15-33)26(20)37-23)13-25(34)30-14-16-7-9-29-10-8-16/h1-11,18,20,24,26,33H,12-15H2,(H,30,34)(H2,31,32,35)/t18-,20+,24-,26-/m0/s1	UYPIQWDIZXMNDJ-DZVUWMEYSA-N	506.527				lincs	LSM-28780;	;formula	C27H27FN4O5
chebi:57590				O-phosphonato-L-homoserine(2-)		(2S)-2-azaniumyl-4-(phosphonatooxy)butanoate	197.08320	InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-2/t3-/m0/s1	[NH3+][C@@H](CCOP([O-])([O-])=O)C([O-])=O	FXDNYOANAXWZHG-VKHMYHEASA-L	C4H8NO6P				formula	C4H8NO6P
chebi:63672				3-methoxy-4',5-dihydroxy-trans-stilbene		3-methoxy-4',5-dihydroxy-trans-stilbene	InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+	3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol	C15H14O3	COc1cc(O)cc(\\C=C\\c2ccc(O)cc2)c1	242.26990	KUWZXOMQXYWKBS-NSCUHMNNSA-N				reaxys	1879704;	;formula	C15H14O3;	;metacyc	CPD-12871
chebi:63873				beta-D-IdopA-(1->3)-beta-D-GalpNAc4S-(1->4)-beta-D-GlcpA-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Xylp		C37H59NO35S	(beta-D-idopyranosyluronic acid)-(1->3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranose	JQNKZLWLZZKAFE-NUBKIDDFSA-N	CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C(O)=O	InChI=1S/C37H59NO35S/c1-6(42)38-11-24(67-34-19(50)15(46)16(47)28(71-34)30(54)55)23(73-74(59,60)61)9(4-41)65-33(11)70-27-17(48)20(51)35(72-29(27)31(56)57)68-26-14(45)8(3-40)64-37(22(26)53)69-25-13(44)7(2-39)63-36(21(25)52)66-10-5-62-32(58)18(49)12(10)43/h7-29,32-37,39-41,43-53,58H,2-5H2,1H3,(H,38,42)(H,54,55)(H,56,57)(H,59,60,61)/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18-,19+,20-,21-,22-,23+,24-,25+,26+,27+,28+,29+,32-,33+,34-,35-,36+,37+/m1/s1	beta-D-IdoA-(1->3)-beta-D-GalNAc4S-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl	IdoA-GalNAc(4S)-GlcA-Gal-Gal-Xyl	1109.91500	beta-D-idopyranuronosyl-(1->3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranose				formula	C37H59NO35S
chebi:81456				Ethylmalonyl-CoA		VUGZQVCBBBEZQE-VRQRJWBYSA-N	InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13?,14-,17-,18-,19?,23-/m1/s1	CCC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	881.63300	Ethylmalonyl coenzyme A	C26H42N7O19P3S				kegg	C18026;	;formula	C26H42N7O19P3S
chebi:3230				Butachlor		HKPHPIREJKHECO-UHFFFAOYSA-N	C17H26ClNO2	311.847	CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC	Butachlor	InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3		chebi:13248		cas	23184-66-9;	;kegg	C10931;	;formula	C17H26ClNO2
chebi:129810				N-(2-aminophenyl)-4-[[[(2R,3R)-9-(benzenesulfonamido)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		C37H43N5O6S	PIYCFRUDBRJOMI-AWYDNWMNSA-N	685.835	InChI=1S/C37H43N5O6S/c1-25-21-42(26(2)24-43)36(44)20-29-19-30(40-49(46,47)31-9-5-4-6-10-31)17-18-34(29)48-35(25)23-41(3)22-27-13-15-28(16-14-27)37(45)39-33-12-8-7-11-32(33)38/h4-19,25-26,35,40,43H,20-24,38H2,1-3H3,(H,39,45)/t25-,26+,35+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO		chebi:22702		lincs	LSM-41361;	;formula	C37H43N5O6S
chebi:58193				3alpha(S)-strictosidinium(1+)		3alpha(S)-strictosidinium cation	[H][C@@]1(C[C@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH2+]CCc2c1[nH]c1ccccc21	XBAMJZTXGWPTRM-NTXHKPOFSA-O	3alpha(S)-strictosidine	3alpha(S)-strictosidinium	C27H35N2O9	(2S,3R,4S)-5-(methoxycarbonyl)-4-[(1S)-2,3,4,9-tetrahydro-1H-beta-carbolin-2-ium-1-ylmethyl]-3-vinyl-3,4-dihydro-2H-pyran-2-yl beta-D-glucopyranoside	531.57480	InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/p+1/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1				formula	C27H35N2O9
chebi:48643		chebi:67181		(2Z)-2-hydroxypenta-2,4-dienoic acid		VHTQQDXPNUTMNB-ARJAWSKDSA-N	114.09930	C5H6O3	OC(=O)C(\\O)=C\\C=C	InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/b4-3-	(2Z)-2-hydroxypenta-2,4-dienoic acid		chebi:18355		beilstein	6591291;	;formula	114.09930	C5H6O3
chebi:97992				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propanoyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		OTFQVXLKCTXKNS-XLNZFTOWSA-N	InChI=1S/C27H35N3O5/c1-6-25(31)30-15-18(2)24(34-5)16-29(4)27(33)22-13-12-21(14-23(22)35-17-19(30)3)28-26(32)20-10-8-7-9-11-20/h7-14,18-19,24H,6,15-17H2,1-5H3,(H,28,32)/t18-,19+,24+/m0/s1	C27H35N3O5	CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)OC[C@H]1C)C)OC)C	481.585		chebi:24995		lincs	LSM-9371;	;formula	C27H35N3O5
chebi:122643				1-[(4R,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea		PGRNYZHGQKBFKV-HOZJOUCCSA-N	C26H33FN4O5	InChI=1S/C26H33FN4O5/c1-16-13-31(18(3)32)17(2)15-36-23-11-10-19(12-20(23)25(33)30(4)14-24(16)35-5)28-26(34)29-22-9-7-6-8-21(22)27/h6-12,16-17,24H,13-15H2,1-5H3,(H2,28,29,34)/t16-,17-,24-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C	500.563		chebi:24995		lincs	LSM-34086;	;formula	C26H33FN4O5
chebi:7785				Orobanchoside		640.588	InChI=1S/C29H36O16/c1-12-22(37)23(38)24(39)28(42-12)45-27-25(40)26(44-21(36)7-3-13-2-5-15(31)17(33)8-13)20(10-30)43-29(27)41-11-19(35)14-4-6-16(32)18(34)9-14/h2-9,12,19-20,22-35,37-40H,10-11H2,1H3/b7-3+/t12-,19+,20+,22-,23+,24+,25-,26+,27+,28-,29+/m0/s1	C[C@@H]1O[C@@H](O[C@H]2[C@H](OC[C@@H](O)c3ccc(O)c(O)c3)O[C@H](CO)[C@@H](OC(=O)\\C=C\\c3ccc(O)c(O)c3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	C29H36O16	PZTVNHKDWVHORF-FMEUUFJCSA-N	Orobanchoside		chebi:24689		cas	61276-16-2;	;kegg	C10481;	;knapsack	C00002763;	;formula	C29H36O16
chebi:74484		chebi:84545		1-octadecanoyl-2-(7Z,10Z,13Z,16Z)-docosatetraenoyl-sn-glycero-3-phosphoethanolamine		(21R)-27-amino-24-hydroxy-24-oxido-18-oxo-19,23,25-trioxa-24lambda(5)-phosphaheptacosan-21-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate	C45H82NO8P	Phophatidylethanolamine(40:4)	HNFSZKRUPTYBOQ-ZDYOIFAYSA-N	Phosphatidylethanolamine(18:0/22:4omega6)	1-octadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycero-3-phosphoethanolamine	796.10820	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	GPEtn(18:0/22:4(7Z,10Z,13Z,16Z))	GPEtn(18:0/22:4)	PE(18:0/22:4)	PE(18:0/22:4(7Z,10Z,13Z,16Z))	GPEtn(40:4)	PE(40:4)	InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,43H,3-10,12,14-16,18,20,23-25,27,29-42,46H2,1-2H3,(H,49,50)/b13-11-,19-17-,22-21-,28-26-/t43-/m1/s1	1-Stearoyl-2-adrenoyl-sn-glycero-3-phosphoethanolamine	PE(18:0/22:4omega6)	phosphatidylethanolamine(18:0/22:4(7Z,10Z,13Z,16Z))		chebi:64674		hmdb	HMDB09009;	;formula	C45H82NO8P	796.10820;	;lipid_maps_instance	LMGP02011200
chebi:92837				N-[4-(4-hydroxy-1-piperidinyl)but-2-ynyl]-N-methylacetamide		InChI=1S/C12H20N2O2/c1-11(15)13(2)7-3-4-8-14-9-5-12(16)6-10-14/h12,16H,5-10H2,1-2H3	C12H20N2O2	CC(=O)N(C)CC#CCN1CCC(CC1)O	JOKFEGLRCYJIAV-UHFFFAOYSA-N	224.300				lincs	LSM-3061;	;formula	C12H20N2O2
chebi:116765				N-(1,3-benzodioxol-5-yl)-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinylacetamide		C18H17ClN2O5S	408.858	CC1=C(C=C(C=C1)NC(=O)CS(=O)CC(=O)NC2=CC3=C(C=C2)OCO3)Cl	InChI=1S/C18H17ClN2O5S/c1-11-2-3-12(6-14(11)19)20-17(22)8-27(24)9-18(23)21-13-4-5-15-16(7-13)26-10-25-15/h2-7H,8-10H2,1H3,(H,20,22)(H,21,23)	ONWGECLABFTDEZ-UHFFFAOYSA-N				lincs	LSM-28217;	;formula	C18H17ClN2O5S
chebi:25529				pyridinecarboxamide		pyridinecarboxamides		chebi:37622		formula	
chebi:133867				4-O-[di(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(4-)		C75H125NO27P4	SXKPBQQZQPOFSS-GIEDCBDRSA-J	O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)OP(OC[C@@H](COP(OC[C@@H](CO)O)([O-])=O)O)([O-])=O)CO)CO)([O-])=O)([O-])=O)C/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)/C)/C)/C)/C)/C)/C	InChI=1S/C75H129NO27P4/c1-52(2)24-14-25-53(3)26-15-27-54(4)28-16-29-55(5)30-17-31-56(6)32-18-33-57(7)34-19-35-58(8)36-20-37-59(9)38-21-39-60(10)40-22-41-61(11)42-23-43-62(12)44-45-94-106(90,91)103-107(92,93)102-74-68(76-63(13)80)69(83)72(66(47-78)98-74)100-75-71(85)70(84)73(67(48-79)99-75)101-105(88,89)97-51-65(82)50-96-104(86,87)95-49-64(81)46-77/h24,26,28,30,32,34,36,38,40,42,44,64-75,77-79,81-85H,14-23,25,27,29,31,33,35,37,39,41,43,45-51H2,1-13H3,(H,76,80)(H,86,87)(H,88,89)(H,90,91)(H,92,93)/p-4/b53-26+,54-28+,55-30-,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75+/m1/s1	4-O-[di(2R)-glycerylphospho]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate	1596.683		chebi:132876	chebi:15696		metacyc	CPD-19301;	;formula	C75H125NO27P4;	;pmid	21035733	24024634
chebi:103902				1-[4-(2-methylpropoxy)phenyl]-3-(1-piperidinyl)-1-propanone		C18H27NO2	CC(C)COC1=CC=C(C=C1)C(=O)CCN2CCCCC2	ZOQKGTTZAAQHHZ-UHFFFAOYSA-N	289.413	InChI=1S/C18H27NO2/c1-15(2)14-21-17-8-6-16(7-9-17)18(20)10-13-19-11-4-3-5-12-19/h6-9,15H,3-5,10-14H2,1-2H3		chebi:76224		lincs	LSM-15255;	;formula	C18H27NO2
chebi:126066				1-[[(2R,3R)-8-(benzenesulfonamido)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C29H33FN4O6S	JVHWMDYUDFIPKY-JVAFGIKQSA-N	InChI=1S/C29H33FN4O6S/c1-19-16-34(20(2)18-35)28(36)25-15-23(32-41(38,39)24-7-5-4-6-8-24)13-14-26(25)40-27(19)17-33(3)29(37)31-22-11-9-21(30)10-12-22/h4-15,19-20,27,32,35H,16-18H2,1-3H3,(H,31,37)/t19-,20+,27+/m1/s1	584.661	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO		chebi:35358		lincs	LSM-37633;	;formula	C29H33FN4O6S
chebi:69613				Trichodepsipeptide A		688.85120	C36H56N4O9	CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)OC(=O)[C@@H](OC(=O)[C@H](CO)NC1=O)C(C)C	InChI=1S/C36H56N4O9/c1-20(2)15-25-31(42)39-27(19-41)35(46)49-30(23(7)8)36(47)48-29(17-22(5)6)33(44)38-26(18-24-13-11-10-12-14-24)34(45)40(9)28(16-21(3)4)32(43)37-25/h10-14,20-23,25-30,41H,15-19H2,1-9H3,(H,37,43)(H,38,44)(H,39,42)/t25-,26-,27-,28-,29-,30-/m0/s1	ITNSWMYMZKJXQE-WPMUBMLPSA-N		chebi:35213		pmid	21978324;	;formula	C36H56N4O9
chebi:85563				lysophosphatidylcholine 6:0		C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	hexanoyl-sn-glycero-3-phosphocholine	LPC(6:0)	LysoPC(6:0)	caproyl-sn-glycero-3-phosphocholine	lysophosphatidylcholine(6:0)	355.364262	C14H30NO7P	LyPC(6:0)	LPC 6:0		chebi:60479		formula	C14H30NO7P
chebi:116769				2-thiophenecarboxylic acid [3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl] ester		C15H17NO3S2	323.433	YRMWNJJGZIIGOS-UHFFFAOYSA-N	InChI=1S/C15H17NO3S2/c1-10(2)13(19-15(18)12-6-4-8-21-12)14(17)16-9-11-5-3-7-20-11/h3-8,10,13H,9H2,1-2H3,(H,16,17)	CC(C)C(C(=O)NCC1=CC=CS1)OC(=O)C2=CC=CS2		chebi:48436		lincs	LSM-28221;	;formula	C15H17NO3S2
chebi:64840				1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		C7H13O9PR	1-acyl-sn-glycero-3-phosphonato-(1'-sn-glycerol)	(2S)-3-alkanoyloxy-2-hydroxypropyl (2R)-2,3-dihydroxypropyl phosphate	1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)	OC[C@H](O)COP([O-])(=O)OC[C@H](O)COC([*])=O		chebi:77592	chebi:78211		formula	C7H13O9PR
chebi:31161				Aceglutamide aluminum		5C7H11N2O4.Al3O4	Aceglutamide aluminum				cas	12607-92-0;	;kegg	D01660;	;formula	5C7H11N2O4.Al3O4
chebi:82185				Benzthiazuron		C9H9N3OS	DTCJYIIKPVRVDD-UHFFFAOYSA-N	CNC(=O)Nc1nc2ccccc2s1	207.25200	InChI=1S/C9H9N3OS/c1-10-8(13)12-9-11-6-4-2-3-5-7(6)14-9/h2-5H,1H3,(H2,10,11,12,13)				cas	1929-88-0;	;kegg	C19058;	;formula	C9H9N3OS
chebi:36337				strychnidine		[H][C@@]12CCN3c4ccccc4[C@]45CCN6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H]	320.42814	C21H24N2O	InChI=1S/C21H24N2O/c1-2-4-16-15(3-1)21-7-9-22-12-13-6-10-24-17-5-8-23(16)20(21)19(17)14(13)11-18(21)22/h1-4,6,14,17-20H,5,7-12H2/t14-,17-,18-,19-,20-,21+/m0/s1	strychnidine	AGRTUYYPROFOFX-ZMUQRAOQSA-N				beilstein	44534;	;formula	C21H24N2O
chebi:128100				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenylphenyl)methyl]acetamide		C30H33N3O5	YFVNJWJCKWNIAW-GCFVYEKYSA-N	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CN=CC=C3)O)O[C@@H]1CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	515.601	InChI=1S/C30H33N3O5/c34-25-18-33(30(36)24-7-4-14-31-17-24)27-13-12-26(38-28(27)20-37-19-25)15-29(35)32-16-21-8-10-23(11-9-21)22-5-2-1-3-6-22/h1-11,14,17,25-28,34H,12-13,15-16,18-20H2,(H,32,35)/t25-,26+,27-,28+/m1/s1				lincs	LSM-39656;	;formula	C30H33N3O5
chebi:87685				ethyl 3-hydroxybutyrate		ethyl beta-hydroxybutyrate	C(C(=O)OCC)C(C)O	ethyl 3-hydroxybutanoate	132.158	OMSUIQOIVADKIM-UHFFFAOYSA-N	InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3	C6H12O3		chebi:78206		cas	5405-41-4;	;hmdb	HMDB40409;	;pmid	24830411	26098542;	;formula	C6H12O3;	;reaxys	1446190
chebi:89617				PC(18:1(9Z)/20:4(8Z,11Z,14Z,17Z))		C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:1n9/20:4n3)	Phosphatidylcholine(38:5)	Lecithin	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-22,24-25,27,44H,6-7,9,11-13,15,17-19,23,26,28-43H2,1-5H3/b10-8-,16-14-,22-20-,24-21-,27-25-/t44-/m1/s1	PC(18:1w9/20:4w3)	(2-{[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(18:1n9/20:4n3)	PC aa C38:5	1-Oleoyl-2-eicsoate	PC(38:5)	GPCho(38:5)	GPCho(18:1/20:4)	Phosphatidylcholine(18:1/20:4)	1-Oleoyl-2-eicsoic acid	GPCho(18:1w9/20:4w3)	Phosphatidylcholine(18:1w9/20:4w3)	C46H82NO8P	GPCho(18:1n9/20:4n3)	1-Oleoyl-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine	PC(18:1/20:4)	808.121	SWOKEJBWARJLGN-ORKYUJCWSA-N		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08115;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO8P;	;pmid	24023812
chebi:37817				cyclodecyne		136.23404	cyclodecyne	C1CCCCC#CCCC1	InChI=1S/C10H16/c1-2-4-6-8-10-9-7-5-3-1/h1-8H2	BGMJEAAFHCTKBY-UHFFFAOYSA-N	C10H16		chebi:33648		cas	3022-41-1;	;beilstein	2203338;	;formula	C10H16
chebi:122592				1-[(4R,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C25H40N4O4	InChI=1S/C25H40N4O4/c1-16(2)26-25(31)27-20-9-10-22-21(11-20)24(30)28(5)14-23(32-6)17(3)12-29(13-19-7-8-19)18(4)15-33-22/h9-11,16-19,23H,7-8,12-15H2,1-6H3,(H2,26,27,31)/t17-,18-,23-/m1/s1	OBNHYLURRDQSSE-PMAPCBKXSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3CC3	460.610		chebi:24995		lincs	LSM-34035;	;formula	C25H40N4O4
chebi:52572				acylglucosaminylphosphatidylinositol		acylglucosaminylphosphatidylinositols		chebi:24275		formula	
chebi:33894				cis-bis(mu-acetato)[tetrakis(acetonitrile)]diaquadirhodium(Rh--Rh)(2+)		cis-[Rh2(mu-O2CCH3)2(CH3CN)4(H2O)2](2+)	C12H22N4O6Rh2	InChI=1S/4C2H3N.2C2H4O2.2H2O.2Rh/c4*1-2-3;2*1-2(3)4;;;;/h4*1H3;2*1H3,(H,3,4);2*1H2;;/q;;;;;;;;2*+2/p-2	cis-[{Rh(NCMe)2(OH2)}2(mu-O2CMe)2](2+)	524.13744	cis-bis(mu-acetato-kappaO:kappaO')[tetrakis(acetonitrile)]diaquadirhodium(Rh--Rh)(2+)	[H][O]([H])[Rh+]12(OC(C)=[O][Rh+]1(OC(C)=[O]2)([N]#CC)([N]#CC)[O]([H])[H])([N]#CC)[N]#CC	cis-bis(mu-acetato-kappaO:kappaO')bis{[bis(acetonitrile)]aquarhodium}(Rh--Rh)(2+)	LEJMHDZCTQZNRY-UHFFFAOYSA-L				gmelin	1004932;	;formula	C12H22N4O6Rh2
chebi:119581				1-[[(2R,3R)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-fluorophenyl)-1-methylurea		C27H33FN4O4	InChI=1S/C27H33FN4O4/c1-17-14-32(18(2)16-33)26(34)23-11-20(19-7-4-5-8-19)13-29-25(23)36-24(17)15-31(3)27(35)30-22-10-6-9-21(28)12-22/h6-7,9-13,17-18,24,33H,4-5,8,14-16H2,1-3H3,(H,30,35)/t17-,18+,24+/m1/s1	496.575	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)F)[C@@H](C)CO	SHPIGGYHGMASQB-YTZAWJCFSA-N				lincs	LSM-31027;	;formula	C27H33FN4O4
chebi:132280				1-O-[(9R,10S)-epoxystearoyl]-sn-glycero-3-phosphocholine		1-[(9R,10S)-epoxystearoyl]-sn-glycero-3-phosphocholine	1-[(9R,10S)-epoxy-octadecanoyl]-sn-glycero-3-phosphocholine	O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(CCCCCCC[C@@H]1[C@H](CCCCCCCC)O1)=O	1-O-[(9R,10S)-epoxyoctadecanoyl]-sn-glycero-3-phosphocholine	(2R)-2-hydroxy-3-({8-[(2R,3S)-3-octyloxiran-2-yl]octanoyl}oxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	537.668	1-[(9R,10S)-epoxyoctadecanoyl]-sn-glycero-3-phosphocholine	InChI=1S/C26H52NO8P/c1-5-6-7-8-10-13-16-24-25(35-24)17-14-11-9-12-15-18-26(29)32-21-23(28)22-34-36(30,31)33-20-19-27(2,3)4/h23-25,28H,5-22H2,1-4H3/t23-,24+,25-/m1/s1	UURNKRUZAWHJOR-DSNGMDLFSA-N	C26H52NO8P		chebi:64561	chebi:58168		pmid	22591743;	;formula	C26H52NO8P
chebi:68144				epicatechin-(4beta->8)-4'-O-methylgallocatechin		COc1c(O)cc(cc1O)[C@H]1Oc2c(C[C@@H]1O)c(O)cc(O)c2[C@@H]1[C@@H](O)[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1	608.54620	C31H28O13	ADKHKBZKHGJXDZ-UKWJTHFESA-N	InChI=1S/C31H28O13/c1-42-31-20(38)5-12(6-21(31)39)28-22(40)9-14-16(34)10-19(37)25(30(14)44-28)26-24-18(36)7-13(32)8-23(24)43-29(27(26)41)11-2-3-15(33)17(35)4-11/h2-8,10,22,26-29,32-41H,9H2,1H3/t22-,26+,27+,28+,29+/m0/s1	(2R,2'R,3R,3'S,4R)-2'-(3,5-Dihydroxy-4-methoxyphenyl)-2-(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol				pmid	21553897;	;formula	C31H28O13
chebi:132119				2-glyceryl 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoate		2-glyceryl-11,12-EET	11,12-EET 2-glyceryl ester	2-glyceryl-11,12-epoxy-(5Z,8Z,14Z)-eicosatrienoate	InChI=1S/C23H38O5/c1-2-3-4-5-9-12-15-21-22(28-21)16-13-10-7-6-8-11-14-17-23(26)27-20(18-24)19-25/h6,8-10,12-13,20-22,24-25H,2-5,7,11,14-19H2,1H3/b8-6-,12-9-,13-10-	2-[11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl]glycerol	C23H38O5	11,12-epoxy-(5Z,8Z,14Z)-icosatrienoic acid 2-glyceryl ester	2-[11,12-epoxy-(5Z,8Z,14Z)-eicosatrienoyl]glycerol	OKCHDUJPLFYNPT-KROJNAHFSA-N	11,12-epoxy-(5Z,8Z,14Z)-eicosatrienoic acid 2-glyceryl ester	1,3-dihydroxypropan-2-yl (5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoate	394.546	C(CCC)C/C=C\\CC1C(C/C=C\\C/C=C\\CCCC(OC(CO)CO)=O)O1	2-11,12-EG		chebi:32955	chebi:35748	chebi:17389		reaxys	24312049;	;formula	C23H38O5;	;pmid	18606824
chebi:60928				alpha-D-Galp-(1->4)-beta-D-GalpNAc-(1->3)-D-Galp		Galalpha1-4GalNAcbeta1-3Gal	alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-D-galactopyranose	alpha-D-Gal-(1->4)-beta-D-GalNAc-(1->3)-D-Gal	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O	C20H35NO16	VGVHVNDLCYSGNE-XOGYUZJNSA-N	InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(36-20-14(30)13(29)10(26)6(2-22)34-20)8(4-24)35-19(9)37-17-11(27)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16+,17+,18?,19+,20-/m1/s1	545.48900	NOR-tri	Gal-alpha-1->4-GalNAc-beta-1->3-Gal				reaxys	9310401;	;formula	C20H35NO16;	;pmid	12626386	17006649	12350319
chebi:110865				4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C31H54N4O5/c1-8-16-34(7)21-29-23(2)20-35(24(3)22-36)31(38)27-19-26(32-30(37)13-11-17-33(5)6)14-15-28(27)40-25(4)12-9-10-18-39-29/h14-15,19,23-25,29,36H,8-13,16-18,20-22H2,1-7H3,(H,32,37)/t23-,24+,25-,29+/m0/s1	562.785	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H](CCCCO1)C)[C@H](C)CO)C	C31H54N4O5	NSUWFWDPIIGHAU-APSVEGKFSA-N		chebi:24995		lincs	LSM-22309;	;formula	C31H54N4O5
chebi:71032				Phe-Ser		C12H16N2O4	InChI=1S/C12H16N2O4/c13-9(6-8-4-2-1-3-5-8)11(16)14-10(7-15)12(17)18/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10-/m0/s1	L-Phe-L-Ser	ROHDXJUFQVRDAV-UWVGGRQHSA-N	Phenylalanylserine	FS	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(O)=O	252.26640	L-phenylalanyl-L-serine	(2S)-2-{[(2S)-2-amino-3-phenylpropanoyl]amino}-3-hydroxypropanoic acid		chebi:46761		cas	16053-39-7;	;hmdb	HMDB29004;	;pmid	22770225;	;formula	C12H16N2O4;	;reaxys	4752699
chebi:68225				(7R,8R)-alpha-diversonolic ester		C16H16O7	COC(=O)[C@]1(O)[C@H](O)CCc2oc3cc(C)cc(O)c3c(=O)c12	YZMBEUQMDLBCDY-BZNIZROVSA-N	InChI=1S/C16H16O7/c1-7-5-8(17)12-10(6-7)23-9-3-4-11(18)16(21,15(20)22-2)13(9)14(12)19/h5-6,11,17-18,21H,3-4H2,1-2H3/t11-,16+/m1/s1	methyl (1R,2R)-1,2,8-trihydroxy-6-methyl-9-oxo-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate	320.29400		chebi:26878	chebi:51149	chebi:35681	chebi:25248		pmid	21718031;	;formula	C16H16O7;	;reaxys	18855374
chebi:81591				Jamaicamide C		InChI=1S/C27H39ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h5,8,10,14,16,19-22H,1,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31)/b10-8+,23-20+,24-19+/t21?,22-/m0/s1	C27H39ClN2O4	PRVBXXHHHXSICY-YIEYWENTSA-N	CO\\C(CCNC(=O)CC\\C=C\\C(C)CC\\C(CCCC=C)=C\\Cl)=C\\C(=O)N1[C@@H](C)C=CC1=O	491.06300		chebi:29348		kegg	C18214;	;formula	C27H39ClN2O4
chebi:75446				1-oleoyl-2-myristoyl-sn-glycerol		566.89550	CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\\C=C/CCCCCCCC	C35H66O5	1-(9Z)-octadecenoyl-2-tetradecanoyl-sn-glycerol	DG (18:1(9Z)/14:0/0:0)	HMLMESHNDWTNJR-ASUORMEESA-N	(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (9Z)-octadec-9-enoate	InChI=1S/C35H66O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,33,36H,3-15,18-32H2,1-2H3/b17-16-/t33-/m0/s1		chebi:17815	chebi:87691		hmdb	HMDB07211;	;formula	C35H66O5
chebi:34429				4-Isopropyl-3-methylphenol		InChI=1S/C10H14O/c1-7(2)10-5-4-9(11)6-8(10)3/h4-7,11H,1-3H3	IJALWSVNUBBQRA-UHFFFAOYSA-N	C10H14O	CC(C)c1ccc(O)cc1C	4-Isopropyl-m-cresol	o-Cymen-5y-ol	150.218	4-Isopropyl-3-methylphenol				cas	3228-02-2;	;kegg	C14741;	;formula	C10H14O
chebi:84362				2-epi-5-epi-valiolone 7-phosphate(2-)		InChI=1S/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/p-2/t4-,5-,6+,7-/m1/s1	[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl phosphate	C7H11O9P	WBHJALJLPRKCBI-MVIOUDGNSA-L	2-epi-5-epi-valiolone 7-phosphate	O[C@@H]1[C@H](O)C(=O)C[C@@](O)(COP([O-])([O-])=O)[C@H]1O	270.13170				pmid	11937512;	;formula	C7H11O9P;	;metacyc	CPD-17527
chebi:87557				beta-D-GlcpNAc-(1->6)-[beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-\{beta-D-GlcpNAc-(1->4)-[beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->3)\}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		C74H123N7O51	RERHTDWKVJUAPO-BUIIBYMZSA-N	InChI=1S/C74H123N7O51/c1-18(90)75-35-53(108)58(30(13-87)116-65(35)113)126-71-41(81-24(7)96)54(109)59(31(14-88)122-71)128-72-57(112)62(130-74-64(132-70-40(80-23(6)95)52(107)46(101)29(12-86)121-70)56(111)60(32(15-89)123-74)127-67-37(77-20(3)92)49(104)43(98)26(9-83)118-67)61(129-68-38(78-21(4)93)50(105)44(99)27(10-84)119-68)34(125-72)17-115-73-63(131-69-39(79-22(5)94)51(106)45(100)28(11-85)120-69)55(110)47(102)33(124-73)16-114-66-36(76-19(2)91)48(103)42(97)25(8-82)117-66/h25-74,82-89,97-113H,8-17H2,1-7H3,(H,75,90)(H,76,91)(H,77,92)(H,78,93)(H,79,94)(H,80,95)(H,81,96)/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55+,56+,57+,58-,59-,60-,61-,62-,63+,64+,65?,66-,67+,68+,69+,70+,71+,72+,73+,74-/m1/s1	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	N-acetyl-beta-D-glucosaminyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-{N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl-(1->3)}-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	GlcNAcb1-6(GlcNAcb1-2)Mana1-6(GlcNAcb1-4)(GlcNAcb1-4(GlcNAcb1-2)Mana1-3)Manb1-4GlcNAcb1-4GlcNAc	1926.78470	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-alpha-D-mannopyranosyl-(1->3)]-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	beta-D-GlcNAc-(1->6)-[beta-D-GlcNAc-(1->2)]-alpha-D-Man-(1->6)-[beta-D-GlcNAc-(1->4)]-{beta-D-GlcNAc-(1->4)-[beta-D-GlcNAc-(1->2)]-alpha-D-Man-(1->3)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc				pmid	25568069;	;formula	C74H123N7O51
chebi:97596				methyl 2-[(2R,5S,6S)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetate		C15H20FNO6S	361.387	OBZPPVVKYJWSJI-KGYLQXTDSA-N	COC(=O)C[C@H]1CC[C@@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2F	InChI=1S/C15H20FNO6S/c1-22-15(19)8-10-6-7-12(13(9-18)23-10)17-24(20,21)14-5-3-2-4-11(14)16/h2-5,10,12-13,17-18H,6-9H2,1H3/t10-,12+,13-/m1/s1				lincs	LSM-8975;	;formula	C15H20FNO6S
chebi:61601				alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc		alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc	UTJMWWBYJZRONA-KZLWEHJKSA-N	(GlcNAc)1 (LRha)3	C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	C26H45NO18	alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosamine	6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C26H45NO18/c1-6-12(30)16(34)18(36)24(39-6)45-22-17(35)13(31)7(2)41-26(22)44-21-14(32)8(3)40-25(19(21)37)43-20-11(27-9(4)29)23(38)42-10(5-28)15(20)33/h6-8,10-26,28,30-38H,5H2,1-4H3,(H,27,29)/t6-,7-,8-,10+,11+,12-,13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-/m0/s1	659.63140				kegg	G00855;	;pmid	3531329	3315202	12925526;	;formula	C26H45NO18;	;reaxys	5719902
chebi:92182				4-fluorobenzoic acid [1-(2-thiazolyl)ethylideneamino] ester		PMORCTNLMCISSW-UHFFFAOYSA-N	InChI=1S/C12H9FN2O2S/c1-8(11-14-6-7-18-11)15-17-12(16)9-2-4-10(13)5-3-9/h2-7H,1H3	264.277	C12H9FN2O2S	CC(=NOC(=O)C1=CC=C(C=C1)F)C2=NC=CS2				lincs	LSM-2215;	;formula	C12H9FN2O2S
chebi:102283				1-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-methoxyphenyl)urea		InChI=1S/C27H34N4O6/c1-30-9-11-31(12-10-30)25(33)15-20-14-22-21-13-18(5-8-23(21)37-26(22)24(16-32)36-20)29-27(34)28-17-3-6-19(35-2)7-4-17/h3-8,13,20,22,24,26,32H,9-12,14-16H2,1-2H3,(H2,28,29,34)/t20-,22-,24-,26+/m1/s1	C27H34N4O6	OQZDFPDHTDCUCP-DFICYWPVSA-N	510.583	CN1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)OC				lincs	LSM-13636;	;formula	C27H34N4O6
chebi:21311				L-glutamyl 5-glycerophosphoethanolamine		L-glutamyl 5-glycerylphosphorylethanolamine	(S)-2-amino-5-[((2,3-dihydroxypropyl)phosphonato)ethyl]amino-5-oxopentanoic acid		chebi:36314		formula	
chebi:71051				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-GlcpNAc		NAOJWCHRXULBKR-ANQAOPCOSA-N	InChI=1S/C36H61N3O26/c1-9(44)37-17-24(51)29(14(6-42)58-32(17)56)64-36-28(55)31(22(49)16(62-36)8-57-33-18(38-10(2)45)23(50)20(47)12(4-40)59-33)65-34-19(39-11(3)46)25(52)30(15(7-43)61-34)63-35-27(54)26(53)21(48)13(5-41)60-35/h12-36,40-43,47-56H,4-8H2,1-3H3,(H,37,44)(H,38,45)(H,39,46)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25-,26+,27-,28-,29-,30-,31+,32?,33-,34+,35+,36+/m1/s1	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-GlcNAc	Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAc	C36H61N3O26	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	951.87400				pmid	19443021;	;formula	C36H61N3O26
chebi:6877				trans-isomethyleugenol		trans-Methylisoeugenol	NNWHUJCUHAELCL-SNAWJCMRSA-N	(E)-methyl isoeugenol	4-trans-Propenylveratrole	Isomethyleugenol	trans-4-Propenylveratrole	C11H14O2	178.22766	1,2-dimethoxy-4-[(1E)-prop-1-en-1-yl]benzene	InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+	COc1ccc(\\C=C\\C)cc1OC	trans-isomethyleugenol		chebi:14469		cas	6379-72-2;	;beilstein	880472;	;kegg	C10478;	;knapsack	C00002760;	;formula	C11H14O2
chebi:83047				1-stearoyl-sn-glycero-3-phosphoethanolamine		PE(18:0/0:0)	LPE(18:0/0:0)	1-stearoyl-sn-lysophosphatidylethanolamine	C23H48NO7P	BBYWOYAFBUOUFP-JOCHJYFZSA-N	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN	1-octadecanoyl-sn-glycero-3-phosphoethanolamine	InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1	Stearoyl phosphatidylethanolamine	481.60350	(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl octadecanoate		chebi:29017	chebi:64576		hmdb	HMDB11130;	;reaxys	5831125;	;formula	C23H48NO7P;	;lipid_maps_instance	LMGP02050001
chebi:59947				(S)-2-ureidoglycine zwitterion		(S)-2-ureidoglycine	133.10600	(2S)-ammonio(carbamoylamino)ethanoate	VTFWFHCECSOPSX-SFOWXEAESA-N	(S)-ammonio(carbamoylamino)acetate	C3H7N3O3	NC(=O)N[C@H]([NH3+])C([O-])=O	(S)-2-azaniumyl-2-(carbamoylamino)acetate	InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1		chebi:57714		pmid	20038185;	;formula	C3H7N3O3
chebi:108364				6-(4-ethoxy-1H-quinazolin-2-ylidene)-1-cyclohexa-2,4-dienone		InChI=1S/C16H14N2O2/c1-2-20-16-11-7-3-5-9-13(11)17-15(18-16)12-8-4-6-10-14(12)19/h3-10,17H,2H2,1H3	C16H14N2O2	GBPGEGXPHGGCFL-UHFFFAOYSA-N	CCOC1=NC(=C2C=CC=CC2=O)NC3=CC=CC=C31	266.295				lincs	LSM-19740;	;formula	C16H14N2O2
chebi:111027				1-cyclohexyl-3-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C32H54N4O5/c1-6-17-35(5)21-30-23(2)20-36(24(3)22-37)31(38)28-19-27(34-32(39)33-26-13-8-7-9-14-26)15-16-29(28)41-25(4)12-10-11-18-40-30/h15-16,19,23-26,30,37H,6-14,17-18,20-22H2,1-5H3,(H2,33,34,39)/t23-,24+,25+,30-/m0/s1	574.796	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H](CCCCO1)C)[C@H](C)CO)C	DKJNEIWLBYXYNW-RPQPUBLWSA-N	C32H54N4O5		chebi:24995		lincs	LSM-22470;	;formula	C32H54N4O5
chebi:126300				N-[(3R,9S,10R)-9-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC5=C(C=C4)OCO5	680.832	C37H52N4O8	ZXBXKIUDJVVQDV-CZWSTMTISA-N	InChI=1S/C37H52N4O8/c1-24-20-41(25(2)22-42)36(44)30-18-28(38-35(43)27-11-6-5-7-12-27)13-15-31(30)49-26(3)10-8-9-17-46-34(24)21-40(4)37(45)39-29-14-16-32-33(19-29)48-23-47-32/h13-16,18-19,24-27,34,42H,5-12,17,20-23H2,1-4H3,(H,38,43)(H,39,45)/t24-,25-,26-,34-/m1/s1		chebi:24995		lincs	LSM-37866;	;formula	C37H52N4O8
chebi:72208				phosphatidylserine O-40:4(1-)		PS O-40:4	825.1263	phosphatidylserine(O-40:4)	C46H83NO9P	PS(O-40:4)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C46H83NO9P
chebi:57728				morphiniumone(1+)		PFBSOANQDDTNGJ-YNHQPCIGSA-O	C17H18NO3	284.32970	C[NH+]1CC[C@@]23[C@H]4C=CC(=O)[C@@H]2Oc2c(O)ccc(C[C@@H]14)c32	InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/p+1/t10-,11+,16-,17-/m0/s1	morphiniumone cation	morphinone	3-hydroxy-17-methyl-7,8-didehydro-4,5-epoxy-5alpha-morphinan-17-ium-6-one	morphinone cation				formula	C17H18NO3
chebi:133145				2-octadecanoyl-sn-glycero-3-phosphoethanolamine		LysoPE(0:0/18:0)	LPE(18:0)	InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1	Octadecanoyl-lysophosphatidylethanolamine	PE(18:0)	2-stearoyl-sn-glycero-3-phosphoethanolamine	LysoPE(18:0)	(2R)-1-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-3-hydroxypropan-2-yl octadecanoate	1-Hydroxyl-2-stearoyl-sn-glycero-3-phosphoethanolamine	P(OC[C@@H](CO)OC(CCCCCCCCCCCCCCCCC)=O)(=O)(OCCN)O	phosphatidylethanolamine(18:0)	LPE(0:0/18:0)	GPE(0:0/18:0)	phosphatidylethanolamine(0:0/18:0)	KIHAGWUUUHJRMS-JOCHJYFZSA-N	1-Hydroxy-2-octadecanoyl-sn-glycero-3-phosphoethanolamine	GPE(18:0)	C23H48NO7P	PE(0:0/18:0)	Lysophosphatidylethanolamine(0:0/18:0)	Stearoyl phosphatidylethanolamine	481.604		chebi:28936	chebi:64576		hmdb	HMDB11129;	;reaxys	9675505;	;formula	C23H48NO7P;	;pmid	26927094
chebi:99415				(2R,3R,3aS,9bS)-7-(1-cyclopentenyl)-3-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide		C25H29N3O3	419.517	C[C@H](C1=CC=CC=C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CCCC5)[C@H]3N2)CO	DEERBQNZFWMEPS-WCSRJGBQSA-N	InChI=1S/C25H29N3O3/c1-15(16-7-3-2-4-8-16)26-24(30)23-20(14-29)19-13-28-21(22(19)27-23)12-11-18(25(28)31)17-9-5-6-10-17/h2-4,7-9,11-12,15,19-20,22-23,27,29H,5-6,10,13-14H2,1H3,(H,26,30)/t15-,19-,20-,22+,23-/m1/s1		chebi:22475		lincs	LSM-10794;	;formula	C25H29N3O3
chebi:122337				2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[[(2-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3OC	439.505	InChI=1S/C24H29N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-13,16,18,20,22,28H,14-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18+,20-,22-/m1/s1	WADXMENNSPGANR-HOQQESESSA-N	C24H29N3O5				lincs	LSM-33780;	;formula	C24H29N3O5
chebi:83927				sodium 3-aminopropyl 2-acetamido-2-deoxy-alpha-D-glucose-1-phosphate		380.26390	sodium 2-acetamido-1-O-[(3-aminopropoxy)phosphinato]-2-deoxy-alpha-D-glucopyranose	[Na+].CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OCCCN	InChI=1S/C11H23N2O9P.Na/c1-6(15)13-8-10(17)9(16)7(5-14)21-11(8)22-23(18,19)20-4-2-3-12;/h7-11,14,16-17H,2-5,12H2,1H3,(H,13,15)(H,18,19);/q;+1/p-1/t7-,8-,9-,10-,11-;/m1./s1	TXCVMQPTIXNXSL-UBKCAVGVSA-M	sodium 2-acetamido-2-deoxy-alpha-D-glucopyranosyl 3-aminopropyl phosphate	3-aminopropyl 1-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl phosphate), sodium salt	sodium N-acetyl-1-O-[(3-aminopropoxy)phosphinato]-2-deoxy-alpha-D-glucosamine	C11H22N2NaO9P	sodium 3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate				pmid	25383107;	;formula	C11H22N2NaO9P
chebi:26439				pyrimidine nucleoside triphosphate		pyrimidine nucleoside triphosphates		chebi:17326		
chebi:131650				phosphinomethylisomalate(3-)		InChI=1S/C5H9O7P/c6-3(5(9)10)2(4(7)8)1-13(11)12/h2-3,6,13H,1H2,(H,7,8)(H,9,10)(H,11,12)/p-3	RZQCPFXISXNJHP-UHFFFAOYSA-K	209.071	2-hydroxy-3-{[oxido(oxo)-lambda(5)-phosphanyl]methyl}butanedioate	C(C(CP([O-])=O)C([O-])=O)(C([O-])=O)O	C5H6O7P	phosphinomethylisomalate		chebi:35693		pmid	11472937;	;formula	C5H6O7P;	;metacyc	CPD-11744
chebi:61625				alpha-D-Glcp-(1->6)-D-Manp		C12H22O11	OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10-,11?,12+/m1/s1	alpha-D-glucopyranosyl-(1->6)-D-mannopyranose	DLRVVLDZNNYCBX-OSEFXCQPSA-N	alpha-D-Glc-(1->6)-D-Man	epiisomaltose	alpha-D-glucosyl-(1->6)-D-mannose	342.29650	6-O-alpha-D-glucopyranosyl-D-mannopyranose				pmid	18184608	12851285	1368530	11454337;	;formula	C12H22O11;	;reaxys	1292774
chebi:39053				nitrilotriacetate(1-)		MGFYIUFZLHCRTH-UHFFFAOYSA-M	[bis(carboxymethyl)amino]acetate	H2nta(-)	dihydrogen 2,2',2''-nitrilotriacetate	C6H8NO6	190.13086	InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-1	OC(=O)CN(CC(O)=O)CC([O-])=O		chebi:36299		beilstein	6480945;	;formula	C6H8NO6
chebi:126220				1-[(3aR,4R,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone		InChI=1S/C20H21FN2O2/c1-12(25)23-9-8-16-19(11-24)22-18-7-4-14(10-17(18)20(16)23)13-2-5-15(21)6-3-13/h2-7,10,16,19-20,22,24H,8-9,11H2,1H3/t16-,19+,20-/m1/s1	CC(=O)N1CC[C@H]2[C@@H]1C3=C(C=CC(=C3)C4=CC=C(C=C4)F)N[C@H]2CO	C20H21FN2O2	FUZLZJOZWQSGAD-LSTHTHJFSA-N	340.392				lincs	LSM-37787;	;formula	C20H21FN2O2
chebi:53566				poly[2-(2-methoxyethoxy)ethyl methacrylate] macromolecule		(C9H16O4)n	poly[2-(2-methoxyethoxy)ethyl methacrylate]	poly[di(ethylene glycol)methylether methacrylate]	poly(1-{[2-(2-methoxyethoxy)ethoxy]carbonyl}-1-methylethylene)	polyDEGMA	poly(DEGMA)	poly(di(ethylene glycol)methyl ether methacrylate)				formula	(C9H16O4)n
chebi:82044				tecnazene		2,3,5,6-Tetrachlor-1-nitrobenzol	tecnazene	2,3,5,6-TCNB	C6HCl4NO2	Fumite	Tecnazen	Fusarex	260.89000	[O-][N+](=O)c1c(Cl)c(Cl)cc(Cl)c1Cl	Altritan	Nebulin	1,2,4,5-tetrachloro-3-nitrobenzene	Easytec	Folosan	tetrachloronitrobenzene	Arena	InChI=1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H	Hystore	2,3,5,6-tetrachloronitrobenzene	Myfusan	TCNB	Hickstor	Turbostore	Bygran	XQTLDIFVVHJORV-UHFFFAOYSA-N	2,3,5,6-Tetrachloro-1-nitrobenzene		chebi:26888		agr	IND89050292	IND89050293	IND20401074	IND93002735;	;kegg	C18897;	;hmdb	HMDB31808;	;formula	C6HCl4NO2;	;pesticides	tecnazene;	;cas	117-18-0;	;pmid	8851822	9064247	11409977	18800534;	;reaxys	1973805
chebi:106507				1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		462.583	InChI=1S/C24H38N4O5/c1-8-22(29)28-12-16(4)21(32-7)13-27(6)23(30)19-11-18(26-24(31)25-15(2)3)9-10-20(19)33-14-17(28)5/h9-11,15-17,21H,8,12-14H2,1-7H3,(H2,25,26,31)/t16-,17-,21+/m1/s1	CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)OC[C@H]1C)C)OC)C	RPMIXOPEMBQBTD-LZJOCLMNSA-N	C24H38N4O5		chebi:24995		lincs	LSM-17865;	;formula	C24H38N4O5
chebi:96847				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		509.621	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)N=N2)[C@@H](C)CO	C23H35N5O6S	InChI=1S/C23H35N5O6S/c1-17-12-28(18(2)15-29)23(30)6-5-11-27-13-19(24-25-27)16-34-22(17)14-26(3)35(31,32)21-9-7-20(33-4)8-10-21/h7-10,13,17-18,22,29H,5-6,11-12,14-16H2,1-4H3/t17-,18+,22+/m1/s1	AWVASGRLDZTAAI-FGSXEWAUSA-N		chebi:24995		lincs	LSM-8226;	;formula	C23H35N5O6S
chebi:65634				circumdatin H		[H][C@@]12CCCN1C(=O)c1ccccc1-n1c2nc2ccc(OC)cc2c1=O	MLEAYJRUKNTODR-KRWDZBQOSA-N	(5bS)-2-methoxy-5b,6,7,8-tetrahydro-10H,16H-pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine-10,16-dione	(S)-(-)-circumdatin H	347.36730	C20H17N3O3	InChI=1S/C20H17N3O3/c1-26-12-8-9-15-14(11-12)20(25)23-16-6-3-2-5-13(16)19(24)22-10-4-7-17(22)18(23)21-15/h2-3,5-6,8-9,11,17H,4,7,10H2,1H3/t17-/m0/s1		chebi:35618	chebi:24995		reaxys	15854665;	;formula	C20H17N3O3;	;pmid	16156520	20204196	20669978
chebi:32563				lysinate		NCCCCC(N)C([O-])=O	InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1	145.17970	2,6-diaminohexanoate	C6H13N2O2	KDXKERNSBIXSRK-UHFFFAOYSA-M	lysine anion	lysinate	lys(-)		chebi:33558		gmelin	815095;	;formula	C6H13N2O2
chebi:24496				heparan sulfate D-glucuronyl-D-galactosyl-D-galactosyl-D-xylosyl-L-serine		heparitin sulfate	poly[alpha-1,4-(2-sulfate D-glucopyranuronosyl)-beta-1,4-(2-sulfamino-2-deoxy-6-sulfate D-glucosyl)]-beta-1,4-D-glucopyranuronosyl-beta-1,3-D-galactosyl-beta-1,3-D-galactosyl-beta-1,4-D-xylosyl-beta-1,3-L-serine	heparan sulfate D-glucuronyl-D-galactosyl-D-galactosyl-D-xylosyl-L-serine	heparin		chebi:35721		formula	
chebi:31513				Docarpamine		Docarpamine	C21H30N2O8S				cas	74639-40-0;	;kegg	D01903;	;formula	C21H30N2O8S
chebi:68001				1beta,6alpha-dihydroxy-4(14)-eudesmene		C15H26O2	(1S,2S,4aR,5R,8aS)-2-Isopropyl-4a-methyl-8-methylenedecahydro-1,5-naphthalenediol	[H][C@@]12[C@@H](O)[C@@H](CC[C@@]1(C)[C@H](O)CCC2=C)C(C)C	WKKJGHCXVKEJNU-QRTUWBSPSA-N	InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15-/m0/s1	238.36570				pmid	22032651	21417387	22148193;	;formula	C15H26O2
chebi:74807				Ser-Asp		Serinyl-Aspartate	serylaspartic acid	InChI=1S/C7H12N2O6/c8-3(2-10)6(13)9-4(7(14)15)1-5(11)12/h3-4,10H,1-2,8H2,(H,9,13)(H,11,12)(H,14,15)/t3-,4-/m0/s1	L-Ser-L-Asp	220.18000	N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O	VBKBDLMWICBSCY-IMJSIDKUSA-N	SD	C7H12N2O6	L-seryl-L-aspartic acid		chebi:46761		hmdb	HMDB29035;	;reaxys	1728428;	;formula	C7H12N2O6
chebi:113801				(2R,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		VHHIAINGBKGYCV-BSRJHKFKSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO	InChI=1S/C24H34N4O3/c1-17-13-28(18(2)16-29)24(30)21-12-20(26(3)4)6-7-22(21)31-23(17)15-27(5)14-19-8-10-25-11-9-19/h6-12,17-18,23,29H,13-16H2,1-5H3/t17-,18-,23-/m0/s1	426.553	C24H34N4O3		chebi:23665		lincs	LSM-25233;	;formula	C24H34N4O3
chebi:52240				quadriphenyl		p-Tetraphenyl	306.39970	InChI=1S/C24H18/c1-3-7-19(8-4-1)21-11-15-23(16-12-21)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18H	4,4'-Diphenylbiphenyl	Benzerythrene	1,1':4',1'':4'',1'''-quaterphenyl	c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccccc1	p-Quaterphenyl	GPRIERYVMZVKTC-UHFFFAOYSA-N	C24H18				beilstein	1912745;	;cas	135-70-6;	;formula	C24H18
chebi:35464				(Z)-hexadec-11-enoic acid		C16H30O2	(11Z)-hexadec-11-enoic acid	InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,7-15H2,1H3,(H,17,18)/b6-5-	11-hexadecenoic acid	254.40820	CCCC\\C=C/CCCCCCCCCC(O)=O	JGMYDQCXGIMHLL-WAYWQWQTSA-N	(Z)-11-hexadecenoic acid		chebi:24548		cas	2271-34-3;	;beilstein	1868541;	;pmid	20691782;	;formula	C16H30O2;	;lipid_maps_instance	LMFA01030262
chebi:30080				gold pentafluoride		AuF5	gold(V) fluoride	gold pentafluoride	F[Au](F)(F)(F)F	QLYSAMSIXPXFDZ-UHFFFAOYSA-I	[AuF5]	gold(5+) fluoride	291.95857	InChI=1S/Au.5FH/h;5*1H/q+5;;;;;/p-5				gmelin	1124345;	;formula	AuF5;	;molbase	706
chebi:128829				(1S)-N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		C23H24F2N4O3	HYRFXBOBNLPXSI-GOSISDBHSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](NCC34CN(C4)C(=O)NC5=C(C=C(C=C5)F)F)CO	InChI=1S/C23H24F2N4O3/c1-28-19-8-14(32-2)4-5-15(19)20-21(28)18(9-30)26-10-23(20)11-29(12-23)22(31)27-17-6-3-13(24)7-16(17)25/h3-8,18,26,30H,9-12H2,1-2H3,(H,27,31)/t18-/m1/s1	442.459				lincs	LSM-40381;	;formula	C23H24F2N4O3
chebi:115189				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C27H41N3O5	KLLGWSLDFNRCLI-CEYNDMKZSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCOCC4	InChI=1S/C27H41N3O5/c1-18-14-30(15-20-9-11-34-12-10-20)19(2)17-35-24-13-22(28-26(31)21-5-6-21)7-8-23(24)27(32)29(3)16-25(18)33-4/h7-8,13,18-21,25H,5-6,9-12,14-17H2,1-4H3,(H,28,31)/t18-,19+,25-/m0/s1	487.633		chebi:24995		lincs	LSM-26649;	;formula	C27H41N3O5
chebi:63448				PD173074		1-tert-butyl-3-[2-{[4-(diethylamino)butyl]amino}-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea	523.67020	CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1	InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36)	PD 173074	PD-173074	C28H41N7O3	DXCUKNQANPLTEJ-UHFFFAOYSA-N		chebi:51681		cas	219580-11-7;	;lincs	LSM-1026;	;pmid	17356708	19340397	14598292	14715624	14960493	19955487	19903855	16448042;	;formula	C28H41N7O3;	;reaxys	10130688
chebi:93375				(1-methyl-3-imidazo[1,2-a]pyridin-4-iumyl)-diphenylmethanol		JDDRBRYOGHYLGP-UHFFFAOYSA-N	C21H19N2O	InChI=1S/C21H19N2O/c1-22-16-19(23-15-9-8-14-20(22)23)21(24,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16,24H,1H3/q+1	CN1C=C([N+]2=CC=CC=C12)C(C3=CC=CC=C3)(C4=CC=CC=C4)O	315.389				lincs	LSM-3756;	;formula	C21H19N2O
chebi:51382				hydridocarbon		CH	hydridocarbon				formula	CH
chebi:57307				protoporphyrinogen(2-)		protoporphyrinogen IX	Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(CCC([O-])=O)c5C)c(C=C)c4C)c(C=C)c3C	C34H38N4O4	3,3'-(8,13-diethynyl-3,7,12,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,18-diyl)dipropanoate	566.68990	InChI=1S/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)/p-2	UHSGPDMIQQYNAX-UHFFFAOYSA-L				formula	C34H38N4O4
chebi:35439				pentacyanonickelate(3-)		pentacyanidonickelate(II)	C5N5Ni	pentacyanidonickelate(3-)				formula	C5N5Ni
chebi:132850				trifloroside		(4aS,5R,6S)-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl 2,3,6-tri-O-acetyl-4-O-[3-(beta-D-glucopyranosyloxy)-2-hydroxybenzoyl]-beta-D-glucopyranoside	RMBMLYUFYBZPCX-XQARLGSBSA-N	O1[C@@H](O[C@@H]2OC=C3[C@]([C@H]2C=C)(CCOC3=O)[H])[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C4=C(O)C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)=CC=C4)[C@H]1COC(=O)C	InChI=1S/C35H42O20/c1-5-17-18-9-10-46-31(44)20(18)12-48-33(17)55-35-30(50-16(4)39)29(49-15(3)38)28(23(53-35)13-47-14(2)37)54-32(45)19-7-6-8-21(24(19)40)51-34-27(43)26(42)25(41)22(11-36)52-34/h5-8,12,17-18,22-23,25-30,33-36,40-43H,1,9-11,13H2,2-4H3/t17-,18+,22-,23-,25-,26+,27-,28-,29+,30-,33+,34-,35+/m1/s1	C35H42O20	782.697		chebi:18946	chebi:47622	chebi:22798		pmcid	PMC4131568;	;formula	C35H42O20;	;cas	53823-10-2;	;pmid	12822897	9397205	17404979	17221438	9611826	26129938	9396170	23599008;	;knapsack	C00010796;	;reaxys	7970578
chebi:108621				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C24H34N4O5S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO	490.618	InChI=1S/C24H34N4O5S/c1-17-13-28(18(2)16-29)24(30)12-20-11-21(26-34(4,31)32)5-6-22(20)33-23(17)15-27(3)14-19-7-9-25-10-8-19/h5-11,17-18,23,26,29H,12-16H2,1-4H3/t17-,18+,23-/m1/s1	ZIGDOLRJGHLEBT-IEGUWTFLSA-N		chebi:35358		lincs	LSM-20021;	;formula	C24H34N4O5S
chebi:49238				(Z)-gamma-bisabolene		InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+	(Z)-gamma-bisabolene	(1Z)-bisabola-1(10),4,7(11)-triene	(4Z)-4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene	CC(C)=CCC\\C(C)=C1\\CCC(C)=CC1	XBGUIVFBMBVUEG-CCEZHUSRSA-N	C15H24	204.35106		chebi:49237		cas	495-62-5;	;beilstein	2043733;	;kegg	C16814;	;formula	C15H24
chebi:47076				N-(3-AMINOPROPYL)-N-[(R)-(3-BENZYL-5-CHLORO-4-OXO-3,4-DIHYDROPYRROLO[2,1-F][1,2,4]TRIAZIN-2-YL)(CYCLOPROPYL)METHYL]-4-METHYLBENZAMIDE		N-(3-aminopropyl)-N-[(R)-(3-benzyl-5-chloro-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)(cyclopropyl)methyl]-4-methylbenzamide	InChI=1S/C28H30ClN5O2/c1-19-8-10-22(11-9-19)27(35)32(16-5-15-30)24(21-12-13-21)26-31-34-17-14-23(29)25(34)28(36)33(26)18-20-6-3-2-4-7-20/h2-4,6-11,14,17,21,24H,5,12-13,15-16,18,30H2,1H3/t24-/m1/s1	N-(3-AMINOPROPYL)-N-[(R)-(3-BENZYL-5-CHLORO-4-OXO-3,4-DIHYDROPYRROLO[2,1-F][1,2,4]TRIAZIN-2-YL)(CYCLOPROPYL)METHYL]-4-METHYLBENZAMIDE	[H]N([H])C([H])([H])C([H])([H])C([H])([H])N(C(=O)c1c([H])c([H])c(c([H])c1[H])C([H])([H])[H])[C@@]([H])(c1nn2c([H])c([H])c(Cl)c2c(=O)n1C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C1([H])C([H])([H])C1([H])[H]	504.02300	C28H30ClN5O2	IKORZPHBTIOSSU-XMMPIXPASA-N				pdbechem	2AZ;	;formula	C28H30ClN5O2
chebi:53485				N-acetyl-D-galactosaminyl-(1->4)-(N-acetyl-D-galactosaminyl)-(1->3)-N-acetyl-D-galactosaminitol		XKCFKZFWLHKQKE-PHRIDPEQSA-N	629.60870	D-GalNAc-(1->4)-D-GlcNAc-(1->3)-D-GalNAc-ol	C24H43N3O16	D-GalpNAc-(1->4)-D-GlcpNAc-(1->3)-D-GalNAc-ol	CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO	HPG-Beta2-N4a	InChI=1S/C24H43N3O16/c1-8(32)25-11(4-28)21(17(36)12(35)5-29)42-24-16(27-10(3)34)20(39)22(14(7-31)41-24)43-23-15(26-9(2)33)19(38)18(37)13(6-30)40-23/h11-24,28-31,35-39H,4-7H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)/t11-,12+,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+,23?,24?/m0/s1	2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactitol				pmid	2817893;	;formula	C24H43N3O16
chebi:25922				peptidyl-histidine		peptidyl-histidine		chebi:24599		formula	
chebi:82820				hexadecasphinganine-based sphingolipid		C16-sphinganine-based sphingolipid	CCCCCCCCCCCCC[C@@H](O)[C@H](CO[*])NC([*])=O	hexadecasphinganine-based sphingolipid	C17H33NO3R2	hexadecadihydrosphingosine-based sphingolipid				formula	C17H33NO3R2
chebi:123847				1-[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	536.587	HTAOZDWNFXTPJO-RHGYRFJNSA-N	C27H35F3N4O4	InChI=1S/C27H35F3N4O4/c1-17-14-34(18(2)16-35)25(36)13-19-12-22(32(3)4)10-11-23(19)38-24(17)15-33(5)26(37)31-21-8-6-20(7-9-21)27(28,29)30/h6-12,17-18,24,35H,13-16H2,1-5H3,(H,31,37)/t17-,18+,24-/m0/s1				lincs	LSM-35289;	;formula	C27H35F3N4O4
chebi:112130				1-(4-chlorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33ClN4O4	UTSKQZKBDSTIJA-QZMQVMSPSA-N	489.008	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C25H33ClN4O4/c1-16-13-29(3)17(2)15-34-22-11-10-20(12-21(22)24(31)30(4)14-23(16)33-5)28-25(32)27-19-8-6-18(26)7-9-19/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17-,23+/m1/s1		chebi:24995		lincs	LSM-23542;	;formula	C25H33ClN4O4
chebi:129737				(1S)-N1'-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N2-propylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1',2-dicarboxamide		C29H36FN5O4	SVIBUUHZBFMTOL-XMMPIXPASA-N	CCCNC(=O)N1CC2(CCN(CC2)C(=O)NC3=CC(=CC=C3)F)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C	InChI=1S/C29H36FN5O4/c1-4-12-31-27(37)35-18-29(10-13-34(14-11-29)28(38)32-20-7-5-6-19(30)15-20)25-22-9-8-21(39-3)16-23(22)33(2)26(25)24(35)17-36/h5-9,15-16,24,36H,4,10-14,17-18H2,1-3H3,(H,31,37)(H,32,38)/t24-/m1/s1	537.627				lincs	LSM-41288;	;formula	C29H36FN5O4
chebi:107205				5-(1-ethyl-2-quinolinylidene)-3-methyl-1-phenyl-2-sulfanylidene-4-imidazolidinone		AVWSRKJKCVEYCC-UHFFFAOYSA-N	InChI=1S/C21H19N3OS/c1-3-23-17-12-8-7-9-15(17)13-14-18(23)19-20(25)22(2)21(26)24(19)16-10-5-4-6-11-16/h4-14H,3H2,1-2H3	361.462	CCN1C(=C2C(=O)N(C(=S)N2C3=CC=CC=C3)C)C=CC4=CC=CC=C41	C21H19N3OS				lincs	LSM-18559;	;formula	C21H19N3OS
chebi:112219				2-[(2-cyanophenyl)thio]-N-[4-[dimethylamino(oxo)methyl]phenyl]benzamide		InChI=1S/C23H19N3O2S/c1-26(2)23(28)16-11-13-18(14-12-16)25-22(27)19-8-4-6-10-21(19)29-20-9-5-3-7-17(20)15-24/h3-14H,1-2H3,(H,25,27)	C23H19N3O2S	CN(C)C(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SC3=CC=CC=C3C#N	401.483	IPRLTBMDYPESOB-UHFFFAOYSA-N		chebi:22702		lincs	LSM-23631;	;formula	C23H19N3O2S
chebi:72801				5-HEPE		C(\\CC)=C\\C/C=C\\C/C=C\\C\\C=C/C=C/C(CCCC(=O)O)O	C20H30O3	(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoic acid	FTAGQROYQYQRHF-FCWZHQICSA-N	InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+	318.451	(+-)-5-HEPE	(+-)-5-hydroxy-6E,8Z,11Z,14Z,17Z-eicosapentaenoic acid		chebi:72799		cas	83952-40-3;	;hmdb	HMDB05081;	;reaxys	8641363;	;formula	C20H30O3;	;lipid_maps_instance	LMFA03070027
chebi:130116				1-[[(3S,9S,10R)-16-(benzenesulfonamido)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C35H45FN4O7S	NWAOHTRJRZZISF-PHAQOQMTSA-N	684.820	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-48(44,45)30-11-6-5-7-12-30)17-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)35(43)37-28-15-13-27(36)14-16-28/h5-7,11-18,20,24-26,33,38,41H,8-10,19,21-23H2,1-4H3,(H,37,43)/t24-,25+,26+,33-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F		chebi:24995		lincs	LSM-41666;	;formula	C35H45FN4O7S
chebi:28856		chebi:20481		p-toluate		135.14050	C8H7O2	LPNBBFKOUUSUDB-UHFFFAOYSA-M	InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1	4-toluenecarboxylate	p-Toluate	Toluate	Cc1ccc(cc1)C([O-])=O	4-methylbenzoate		chebi:27021		beilstein	3904552;	;um-bbd_compid	c0202;	;kegg	C01454;	;reaxys	3904552;	;formula	C8H7O2
chebi:6851				methyl 2-diazoacetamidohexonate		2-{[(2S)-1-methoxy-1-oxohexan-2-yl]amino}-2-oxoethanediazonium	C9H16N3O3	214.24160	CCCC[C@H](NC(=O)C[N+]#N)C(=O)OC	InChI=1S/C9H15N3O3/c1-3-4-5-7(9(14)15-2)12-8(13)6-11-10/h7H,3-6H2,1-2H3/p+1/t7-/m0/s1	OZHCMJTXDLRZPF-ZETCQYMHSA-O				kegg	C01223;	;formula	C9H16N3O3
chebi:57666				N-acyl-D-mannosamine 6-phosphate(2-)		O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](NC([*])=O)C=O	284.13730	N-acyl-D-mannosamine 6-phosphate dianion	an N-acyl-D-mannosamine 6-phosphate	C7H11NO9PR				formula	C7H11NO9PR
chebi:16336		chebi:5772	chebi:14412	chebi:24623	chebi:24622		hyaluronic acid		Hyaluronic acid	395.31608	acido hialuronico	acide hyaluronique	(C14H21NO12)n	[beta-N-Acetyl-D-glucosaminyl(1,4)beta-D-glucuronosyl(1,3)]n	[beta-D-glucopyranuronosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)]n	Hyaluronsaeure	hyaluronan				wikipedia	Hyaluronan;	;beilstein	8538277;	;kegg	C00518	G10505	D08043;	;hmdb	HMDB10366;	;formula	(C14H21NO12)n;	;cas	9004-61-9;	;pmid	18056362	11122186	18290544;	;reaxys	8187837
chebi:86737				lignin cw compound-2042		PVJFOFGKYANIDD-SENCSOQXSA-N	CCOC(\\C(=C\\C=1C=CC(=C(C1)OC)O)\\OC=2C=CC(\\C=C\\C=O)=CC2OC)=O	398.136553044	C22H22O7	InChI=1S/C22H22O7/c1-4-28-22(25)21(14-16-7-9-17(24)19(13-16)26-2)29-18-10-8-15(6-5-11-23)12-20(18)27-3/h5-14,24H,4H2,1-3H3/b6-5+,21-14-		chebi:35910		formula	C22H22O7
chebi:37693				beta-D-gulose		180.15588	beta-D-gulopyranose	OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O	C6H12O6	WQZGKKKJIJFFOK-AIECOIEWSA-N	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1		chebi:4191		beilstein	1723636;	;formula	C6H12O6
chebi:16452		chebi:12820	chebi:14703	chebi:25731	chebi:24958		oxaloacetate(2-)		oxaloacetate	2-oxobutanedioate	oxosuccinate	oxaloacetate dianion	oxobutanedioic acid, ion(2-)	oxalacetate	130.05568	[O-]C(=O)CC(=O)C([O-])=O	KHPXUQMNIQBQEV-UHFFFAOYSA-L	C4H2O5	InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-2	oxobutanedioate		chebi:133294	chebi:61336		cas	149-63-3;	;kegg	C00036;	;formula	C4H2O5;	;gmelin	1242579;	;beilstein	3605372;	;reaxys	3605372;	;metacyc	OXALACETIC_ACID;	;pmid	21495723	21185899	21434608	21178163	21098488	21745184	21175886	19793063
chebi:88502				DG(16:1(9Z)/18:3(6Z,9Z,12Z)/0:0)		DAG(34:4)	C37H64O5	DAG(16:1w7/18:3w6)	Diacylglycerol(16:1w7/18:3w6)	(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate	588.902	Diacylglycerol	Diglyceride	Diacylglycerol(16:1/18:3)	DG(34:4)	ALRUJMSZDYDUJX-UHSSEUJSSA-N	1-Palmitoleoyl-2-g-linolenoyl-sn-glycerol	DAG(16:1n7/18:3n6)	InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,22,24,35,38H,3-10,12,15,19-21,23,25-34H2,1-2H3/b13-11-,16-14-,18-17-,24-22-/t35-/m0/s1	DG(16:1w7/18:3w6)	Diacylglycerol(34:4)	DG(16:1n7/18:3n6)	1-Palmitoleoyl-2-gamma-linolenoyl-sn-glycerol	Diacylglycerol(16:1n7/18:3n6)	DAG(16:1/18:3)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	DG(16:1/18:3)		chebi:18035		hmdb	HMDB07133;	;pmid	20671299;	;formula	C37H64O5
chebi:66856				phosphatidylcholine 36:6		PC 36:6	PC(36:6)	GPCho(36:6)	778.04990	phosphatidylcholine(36:6)	C44H76NO8P		chebi:57643		formula	C44H76NO8P
chebi:24612				homocystines				chebi:35489	chebi:83925	chebi:26834		formula	
chebi:98781				N-[(2S,3R,6R)-6-[2-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide		C21H27FN4O5	InChI=1S/C21H27FN4O5/c1-12-19(13(2)31-26-12)25-21(29)23-10-9-16-7-8-17(18(11-27)30-16)24-20(28)14-3-5-15(22)6-4-14/h3-6,16-18,27H,7-11H2,1-2H3,(H,24,28)(H2,23,25,29)/t16-,17-,18-/m1/s1	434.462	CC1=C(C(=NO1)C)NC(=O)NCC[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=CC=C(C=C3)F	VZLRHERICGIZBB-KZNAEPCWSA-N				lincs	LSM-10160;	;formula	C21H27FN4O5
chebi:22525				aminopropionitrile		aminopropanenitrile	C3H6N2		chebi:80291		formula	C3H6N2
chebi:67287				17-epiazadiradione		(5alpha,7alpha,13alpha,17beta)-17-(furan-3-yl)-4,4,8-trimethyl-3,16-dioxoandrosta-1,14-dien-7-yl acetate	C28H34O5	KWAMDQVQFVBEAU-ZRCRZKIJSA-N	InChI=1S/C28H34O5/c1-16(29)33-23-14-20-25(2,3)22(31)8-11-26(20,4)19-7-10-27(5)21(28(19,23)6)13-18(30)24(27)17-9-12-32-15-17/h8-9,11-13,15,19-20,23-24H,7,10,14H2,1-6H3/t19-,20+,23-,24+,26-,27-,28-/m1/s1	CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](C(=O)C=C3[C@]12C)c1ccoc1	450.56660		chebi:47622	chebi:36130		reaxys	5858437;	;formula	C28H34O5;	;pmid	21381696
chebi:110234				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C24H33N3O5/c1-26-6-8-27(9-7-26)23(30)13-17-12-19-18-11-16(25-22(29)10-15-2-3-15)4-5-20(18)32-24(19)21(14-28)31-17/h4-5,11,15,17,19,21,24,28H,2-3,6-10,12-14H2,1H3,(H,25,29)/t17-,19+,21-,24-/m1/s1	CN1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	UJBMHCLCDUZLRI-RMIRKMSDSA-N	443.537	C24H33N3O5				lincs	LSM-21683;	;formula	C24H33N3O5
chebi:78277				menatetrenone		InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+	menaquinone 4	MK4	2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-1,4-naphthoquinone	2-Methyl-3-geranylgeranyl-1,4-naphthoquinone	MK-4	Menaquinone K4	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=O	menatetrenone	Vitamin K2	2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,4-naphthoquinone	menatetrenonum	menatetrenona	444.64810	Vitamin MK 4	2-Methyl-3-trans-tetraprenyl-1,4-naphthoquinone	C31H40O2	DKHGMERMDICWDU-GHDNBGIDSA-N	menaquinone-4		chebi:16374		wikipedia	Menatetrenone;	;kegg	D00100;	;formula	C31H40O2;	;cas	863-61-6;	;reaxys	2178866;	;pmid	24085302	23702931	23346882	24426779	22692649	24630057	23169578	24975215	24841104	24138531	24508562	24489112	24737747	23832575	24342502;	;metacyc	CPD-9726
chebi:58923				lipoyl-AMP(1-)		C18H25N5O8PS2	InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/p-1/t10?,11-,14-,15-,18-/m1/s1	534.52400	5'-O-({[5-(1,2-dithiolan-3-yl)pentanoyl]oxy}phosphinato)adenosine	lipoyl-AMP anion	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCC2CCSS2)[C@@H](O)[C@H]1O	QWEGOCJRZOKSOE-NLJBGGCZSA-M				formula	C18H25N5O8PS2
chebi:85479				4-hydroxy-6-(non-8-en-1-yl)-pyran-2-one		C14H20O3	Oc1cc(CCCCCCCC=C)oc(=O)c1	4-hydroxy-6-(non-8-en-1-yl)-2H-pyran-2-one	9-decenoyl triketide pyrone	4-hydroxy-6-(non-8-en-1-yl)-pyran-2-one	InChI=1S/C14H20O3/c1-2-3-4-5-6-7-8-9-13-10-12(15)11-14(16)17-13/h2,10-11,15H,1,3-9H2	236.30680	XLSXODSZWDBYLP-UHFFFAOYSA-N		chebi:85514		reaxys	10171662;	;formula	C14H20O3;	;pmid	15984864
chebi:17				(+)-Cassythicine		COc1cc-2c(C[C@@H]3N(C)CCc4cc5OCOc5c-2c34)cc1O	325.359	(+)-Cassythicine	MPWZJVCAMFAIGV-ZDUSSCGKSA-N	InChI=1S/C19H19NO4/c1-20-4-3-10-7-16-19(24-9-23-16)18-12-8-15(22-2)14(21)6-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1	C19H19NO4				cas	5890-28-8;	;kegg	C09389;	;knapsack	C00001834;	;formula	C19H19NO4
chebi:103778				N-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CCCCC3	581.810	C30H51N3O6S	MOSVBDAIGOGSPE-HNFJUSDZSA-N	InChI=1S/C30H51N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h14-15,17,22-25,29,31,34H,6-13,16,18-21H2,1-5H3/t22-,23+,24-,29+/m0/s1		chebi:24995		lincs	LSM-15122;	;formula	C30H51N3O6S
chebi:63660				pravastatin(1-)		[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC([O-])=O)OC(=O)[C@@H](C)CC	423.51980	(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate	TUZYXOIXSAXUGO-PZAWKZKUSA-M	C23H35O7	InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/p-1/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1		chebi:35757		formula	C23H35O7
chebi:34437				4-n-Butylphenol		4-n-Butylphenol	CCCCc1ccc(O)cc1	p-Hydroxybutylbenzene	C10H14O	CYYZDBDROVLTJU-UHFFFAOYSA-N	150.218	InChI=1S/C10H14O/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3				cas	1638-22-8;	;kegg	C14464;	;formula	C10H14O
chebi:1941				4-(trimethylammonio)butanoic acid		InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1	3-carboxy-N,N,N-trimethylpropan-1-aminium	JHPNVNIEXXLNTR-UHFFFAOYSA-O	gamma-butyrobetaine	C[N+](C)(C)CCCC(O)=O	4-Trimethylammoniobutanoate	C7H16NO2	gamma-Butyrobetaine	146.20748	Butyrobetaine		chebi:35267		pdbechem	NM2;	;kegg	C01181;	;hmdb	HMDB01161;	;formula	C7H16NO2;	;beilstein	1765273;	;reaxys	1765273
chebi:74181				N-pentacosanoyl-15-methylhexadecasphinganine		BRLYJWHJWIUCIO-WVILEFPPSA-N	Cer 42:0;2	652.12920	N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]pentacosanamide	Cer (17:0;2/25:0)	C42H85NO3	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C	InChI=1S/C42H85NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-42(46)43-40(38-44)41(45)36-33-30-27-24-22-23-26-29-32-35-39(2)3/h39-41,44-45H,4-38H2,1-3H3,(H,43,46)/t40-,41+/m0/s1		chebi:70845		pmid	23894595;	;formula	C42H85NO3
chebi:91618				N-(4-propan-2-ylphenyl)-3-bicyclo[2.2.1]heptanecarboxamide		C17H23NO	CC(C)C1=CC=C(C=C1)NC(=O)C2CC3CCC2C3	257.371	QZBXORJMNFUQQM-UHFFFAOYSA-N	InChI=1S/C17H23NO/c1-11(2)13-5-7-15(8-6-13)18-17(19)16-10-12-3-4-14(16)9-12/h5-8,11-12,14,16H,3-4,9-10H2,1-2H3,(H,18,19)				lincs	LSM-1438;	;formula	C17H23NO
chebi:13941				carbamate		KXDHJXZQYSOELW-UHFFFAOYSA-M	carbamate ion	CH2NO2	60.03212	Carbamat	carbamate	InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/p-1	NC([O-])=O	Karbamat	carbamic acid, ion(1-)		chebi:37022		beilstein	3903503;	;cas	302-11-4;	;gmelin	239604;	;formula	CH2NO2
chebi:53371				omega-hydroxypoly(furan-2,5-diylmethylene) macromolecule		poly(furfuryl alcohol)	H(C5H4O)nHO	PFFA	PFA	poly-furfuryl alcohol	poly(furfurylalcohol)	polyfurfuryl alcohol	omega-hydroxypoly(furan-2,5-diylmethylene)				pmid	24677808;	;formula	H(C5H4O)nHO
chebi:59197				pyrroledicarboxylic acid		pyrroledicarboxylic acids		chebi:35692		formula	
chebi:18135		chebi:23054	chebi:135158	chebi:41441	chebi:13950	chebi:3467		catechol		1,2-Benzenediol	Brenzcatechin	C6H6O2	o-hydroxyphenol	pyrocatechin	o-Benzenediol	YCIMNLLNPGFGHC-UHFFFAOYSA-N	Catechol	benzene-1,2-diol	1,2-Dihydroxybenzene	catechol	alpha-hydroxyphenol	110.11064	InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H	Pyrocatechol	2-hydroxyphenol	Oc1ccccc1O				wikipedia	Catechol;	;um-bbd_compid	c0097;	;pdbechem	CAQ;	;kegg	C00090	C01785	C15571;	;formula	C6H6O2;	;beilstein	471401;	;metacyc	CATECHOL;	;knapsack	C00002644;	;pmid	15951152	11470755	16610220	10651166;	;cas	120-80-9	12385-08-9;	;hmdb	HMDB00957;	;gmelin	2936;	;drugbank	DB02232;	;reaxys	471401
chebi:103005				LSM-14351		C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21+,22+,23-/m0/s1	C25H35N3O6	YDHXSWOLXDIZHC-OMYJKWGRSA-N	473.563		chebi:24995		lincs	LSM-14351;	;formula	C25H35N3O6
chebi:109432				4-pyridinecarboxylic acid [2-[1-(2-furanylmethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester		CC1=CC(=C(N1CC2=CC=CO2)C)C(=O)COC(=O)C3=CC=NC=C3	PPVQVVYILHCBSQ-UHFFFAOYSA-N	338.358	InChI=1S/C19H18N2O4/c1-13-10-17(14(2)21(13)11-16-4-3-9-24-16)18(22)12-25-19(23)15-5-7-20-8-6-15/h3-10H,11-12H2,1-2H3	C19H18N2O4		chebi:33859		lincs	LSM-20830;	;formula	C19H18N2O4
chebi:129607				N-[[(2S,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylbenzenesulfonamide		YDVGKUJDDDVPAV-XLNZFTOWSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO	489.630	C25H35N3O5S	InChI=1S/C25H35N3O5S/c1-18-15-28(19(2)17-29)25(30)14-20-13-21(26(3)4)11-12-23(20)33-24(18)16-27(5)34(31,32)22-9-7-6-8-10-22/h6-13,18-19,24,29H,14-17H2,1-5H3/t18-,19+,24+/m0/s1		chebi:35358		lincs	LSM-41158;	;formula	C25H35N3O5S
chebi:126390				[(8R,9S,10S)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C1CCN2[C@@H](CN(C1)CC3CCOCC3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F	CUZIWLSYIOFIPC-NHKHRBQYSA-N	C29H35FN2O2	462.600	InChI=1S/C29H35FN2O2/c30-26-6-2-1-5-24(26)10-7-22-8-11-25(12-9-22)29-27-20-31(19-23-13-17-34-18-14-23)15-3-4-16-32(27)28(29)21-33/h1-2,5-6,8-9,11-12,23,27-29,33H,3-4,13-21H2/t27-,28+,29-/m0/s1				lincs	LSM-37955;	;formula	C29H35FN2O2
chebi:28042		chebi:1505	chebi:20022		3-fluorobenzoyl-CoA		SHBNFVMHAFFMNY-TYHXJLICSA-N	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(F)c1	S-3-fluorobenzoyl-coenzyme A	3-fluorobenzoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-fluorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-7-6-18(37)31-8-9-57-27(41)15-4-3-5-16(29)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-5,10,13-14,17,20-22,26,38-39H,6-9,11-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1	3-Fluorobenzoyl-CoA	S-4-fluorobenzoyl-CoA	C28H39FN7O17P3S	889.63193		chebi:24072		kegg	C02792;	;reaxys	20380498;	;formula	C28H39FN7O17P3S
chebi:85248				gellan gum		Phytagel	Gelrite		chebi:62196		wikipedia	Gellan_gum;	;kegg	D08927;	;formula	;	;cas	71010-52-1;	;pmid	25761520	25439950	25707750;	;reaxys	11314514
chebi:121250				N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)thio]acetamide		285.406	CC1=CC=C(C=C1)SCC(=O)NCC2=CC=CC=C2C	YDXTWXRSXSNCPW-UHFFFAOYSA-N	InChI=1S/C17H19NOS/c1-13-7-9-16(10-8-13)20-12-17(19)18-11-15-6-4-3-5-14(15)2/h3-10H,11-12H2,1-2H3,(H,18,19)	C17H19NOS		chebi:35683		lincs	LSM-32693;	;formula	C17H19NOS
chebi:103069				2-[(2R,4aS,12aS)-8-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-chlorophenyl)methyl]acetamide		VDMGESCZGFUZFC-NMVJMZGASA-N	C29H32ClN5O6	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@@H](O4)CC(=O)NCC5=CC=C(C=C5)Cl)N(C3=O)C	InChI=1S/C29H32ClN5O6/c1-16-27(17(2)41-34-16)33-29(38)32-20-8-11-24-22(12-20)28(37)35(3)23-10-9-21(40-25(23)15-39-24)13-26(36)31-14-18-4-6-19(30)7-5-18/h4-8,11-12,21,23,25H,9-10,13-15H2,1-3H3,(H,31,36)(H2,32,33,38)/t21-,23+,25-/m1/s1	582.048				lincs	LSM-14414;	;formula	C29H32ClN5O6
chebi:125788				N-[[(2S,3S,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]propanamide		330.422	C19H26N2O3	InChI=1S/C19H26N2O3/c1-2-17(23)20-11-15-18(13-7-4-3-5-8-13)16(12-22)21(15)19(24)14-9-6-10-14/h3-5,7-8,14-16,18,22H,2,6,9-12H2,1H3,(H,20,23)/t15-,16-,18+/m1/s1	CCC(=O)NC[C@@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3	USKATFAIQYPQIB-NUJGCVRESA-N				lincs	LSM-37357;	;formula	C19H26N2O3
chebi:111580				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CNC)[C@@H](C)CO	TWHSADQACYCNBZ-SUNYJGFJSA-N	C21H27N5O4	InChI=1S/C21H27N5O4/c1-13-11-26(14(2)12-27)21(29)15-5-4-6-16(19(15)30-18(13)10-22-3)25-20(28)17-9-23-7-8-24-17/h4-9,13-14,18,22,27H,10-12H2,1-3H3,(H,25,28)/t13-,14-,18+/m0/s1	413.471		chebi:37622		lincs	LSM-22994;	;formula	C21H27N5O4
chebi:69723				Euphorprolitherin C		C41H46O11	InChI=1S/C41H46O11/c1-8-31(44)50-33-24(4)21-41(52-26(6)43)32(33)35(48-25(5)42)40-22-47-39(7,38(41)51-37(46)28-17-13-10-14-18-28)34(40)29(23(2)3)19-20-30(40)49-36(45)27-15-11-9-12-16-27/h9-20,24,29-30,32-35,38H,2,8,21-22H2,1,3-7H3/t24-,29+,30+,32+,33-,34-,35+,38+,39+,40+,41+/m0/s1	NSASYCVQYGMNHG-YWVDDHHNSA-N	714.79730	[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(=O)c4ccccc4)C=C[C@H](C(C)=C)[C@@]13[H])[C@@H]2OC(C)=O		chebi:36054		pmid	21928782;	;formula	C41H46O11
chebi:130169				N-[[(2R,3R,4S)-1-acetyl-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-(dimethylamino)acetamide		InChI=1S/C23H33N3O3/c1-16(28)26-20(13-24-22(29)14-25(2)3)23(21(26)15-27)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h7,9-12,20-21,23,27H,4-6,8,13-15H2,1-3H3,(H,24,29)/t20-,21+,23+/m0/s1	399.527	C23H33N3O3	NKQAAYWFAXXNHR-QZNHQXDQSA-N	CC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=C(C=C2)C3=CCCCC3)CNC(=O)CN(C)C		chebi:22475		lincs	LSM-41719;	;formula	C23H33N3O3
chebi:5579				Gypenoside XXV		KHPWSKNLAFECBO-NSMVKXLTSA-N	931.113	C47H78O18	Gypenoside XXV	InChI=1S/C47H78O18/c1-23(2)8-7-14-47(59,22-61-40-37(57)35(55)33(53)27(18-48)62-40)25-11-15-44(5)24(25)9-10-30-45(44,6)16-12-29-43(3,4)31(13-17-46(29,30)21-50)64-42-39(32(52)26(51)20-60-42)65-41-38(58)36(56)34(54)28(19-49)63-41/h8,21,24-42,48-49,51-59H,7,9-20,22H2,1-6H3/t24-,25+,26+,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,44-,45-,46-,47-/m1/s1	CC(C)=CCC[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)[C@H](CC[C@]12C=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O				cas	81474-84-2;	;kegg	C08949;	;knapsack	C00003524;	;formula	C47H78O18
chebi:92512				6-(3-chloroanilino)-9-cyclopentyl-2-purinecarbonitrile		SKIHJAAPCWIBJZ-UHFFFAOYSA-N	338.795	C17H15ClN6	InChI=1S/C17H15ClN6/c18-11-4-3-5-12(8-11)21-16-15-17(23-14(9-19)22-16)24(10-20-15)13-6-1-2-7-13/h3-5,8,10,13H,1-2,6-7H2,(H,21,22,23)	C1CCC(C1)N2C=NC3=C2N=C(N=C3NC4=CC(=CC=C4)Cl)C#N				lincs	LSM-2638;	;formula	C17H15ClN6
chebi:80217				Adonixanthin		4-Ketozeaxanthin	582.85500	YECXHLPYMXGEBI-ZNQVSPAOSA-N	InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1	CC(/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C(=O)[C@@H](O)CC1(C)C	C40H54O3				kegg	C15968;	;knapsack	C00000917;	;formula	C40H54O3
chebi:127719				(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-8-(4-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C22H29N3O3/c1-14-5-7-17(8-6-14)18-9-19-21(24-10-18)28-20(11-23-4)15(2)12-25(22(19)27)16(3)13-26/h5-10,15-16,20,23,26H,11-13H2,1-4H3/t15-,16-,20-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@@H]1CNC)[C@H](C)CO	383.485	C22H29N3O3	JKHLNYMUPUVSIB-JXXFODFXSA-N				lincs	LSM-39276;	;formula	C22H29N3O3
chebi:118950				N-[3-(dimethylamino)propyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		CC(C)NC(=O)N[C@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NCCCN(C)C	C17H32N4O4	LJGUQBBKFZFLJA-ILXRZTDVSA-N	InChI=1S/C17H32N4O4/c1-12(2)19-17(24)20-14-7-6-13(25-15(14)11-22)10-16(23)18-8-5-9-21(3)4/h6-7,12-15,22H,5,8-11H2,1-4H3,(H,18,23)(H2,19,20,24)/t13-,14+,15+/m1/s1	356.461				lincs	LSM-30399;	;formula	C17H32N4O4
chebi:2287				7alpha,12alpha-Dihydroxy-5alpha-cholestan-3-one		7alpha,12alpha-Dihydroxy-5alpha-cholestan-3-one	InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17?,18-,20?,21?,22?,23-,24+,25?,26?,27?/m1/s1	C27H46O3	HHVQPBXBALLUDF-SVWKRCSNSA-N	418.653	CC(C)CCCC(C)C1CCC2C3[C@H](O)C[C@H]4CC(=O)CCC4(C)C3C[C@H](O)C12C				kegg	C05458;	;formula	C27H46O3
chebi:63678				[4)-beta-D-GlcA-(1->4)-beta-D-GlcA2(or 3)Ac-(1->4)-beta-D-Glc-(1->4)-[beta-D-Gal3(or 2)OHb-(1->3)-beta-D-Glc-(1->4)-beta-D-Glc-(1->4)-beta-D-Glc-(1->6)]-alpha-DGlc2(or 3)Ac-(1->]n		poly-[4)-beta-D-glucopyranuronosyl-(1->4)-2(or 3)-O-acetyl-beta-D-glucopyranuronosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-[3(or 2)-O-(3-hydroxybutanoyl)-beta-D-galactopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2(or 3)-O-acetyl-alpha-D-glucopyranosyl-(1->]	(C56H84O46)nH2O	[4)-beta-D-GlcpA-(1->4)-beta-D-GlcpA2(or 3)Ac-(1->4)-beta-D-Glcp-(1->4)-[beta-D-Galp3(or 2)OHb-(1->3)-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->6)]-alpha-DGlcp2(or 3)Ac-(1->]n	[D-GlcA-beta-(1->4)-2(or 3)-O-Ac-D-GlcA-beta-(1->4)-D-Glc-beta-(1->4)-[3(or 2)-O-CH3-CH2CH(OH)C(O)-D-Gal-beta-(1->3)-D-Glc-beta-(1->4)-D-Glc-beta-(1->4)-D-Glc-beta-(1->6)]-2(or 3)-O-Ac-D-Glc-alpha-(1->4)]n		chebi:62196		pmid	20233262;	;formula	(C56H84O46)nH2O
chebi:86490				C4-acylcarnitine		C[N+](C)(C)CC(CC([O-])=O)OC([*])=O	C11H21NO4	231.28870	C4-acylcarnitines		chebi:17387		formula	C11H21NO4
chebi:17398		chebi:21534	chebi:12569	chebi:7135		poly[2-O-(N-acetyl-D-glucosaminyl)ribitol phosphate]		(C13H24NO12P)n	poly[{(2R,3S,4S)-2-[(2-acetamido-2-deoxy-D-glucopyranosyl)oxy]-3,4-dihydroxybutane-1,4-diyl}oxy(hydroxyphosphoryl)oxy]	N-Acetyl-D-glucosaminyl-poly(ribitol phosphate)				kegg	G10560	C04667;	;formula	(C13H24NO12P)n
chebi:87309				3-decanone		decan-3-one	InChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3	XJLDYKIEURAVBW-UHFFFAOYSA-N	C10H20O	CCCCCCCC(=O)CC	156.26520		chebi:17087		cas	928-80-3;	;hmdb	HMDB32212;	;reaxys	1748021;	;formula	C10H20O
chebi:33019				diphosphate(3-)		OP([O-])(=O)OP([O-])([O-])=O	HP2O7(3-)	diphosphate	XPPKVPWEQAFLFU-UHFFFAOYSA-K	hydrogen diphosphate	174.95126	InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-3	HO7P2				beilstein	185088;	;formula	HO7P2
chebi:120633				5-(4-bromophenyl)-N-[[(2-propyl-5-tetrazolyl)amino]-sulfanylidenemethyl]-2-furancarboxamide		InChI=1S/C16H15BrN6O2S/c1-2-9-23-21-15(20-22-23)19-16(26)18-14(24)13-8-7-12(25-13)10-3-5-11(17)6-4-10/h3-8H,2,9H2,1H3,(H2,18,19,21,24,26)	CCCN1N=C(N=N1)NC(=S)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)Br	435.300	C16H15BrN6O2S	MPPNRIHCUHCBFR-UHFFFAOYSA-N		chebi:36055		lincs	LSM-32075;	;formula	C16H15BrN6O2S
chebi:9911				Usambarine		InChI=1S/C30H34N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h3-11,19-20,27-28,31-32H,1,12-18H2,2H3/t19-,20-,27-,28-/m0/s1	Usambarine	C30H34N4	CN1CCc2c([nH]c3ccccc23)[C@@H]1C[C@H]1C[C@@H]2N(CCc3c2[nH]c2ccccc32)C[C@@H]1C=C	450.619	JICXOAIUPFUZPK-DXBSEXLMSA-N				cas	35226-29-0;	;kegg	C09250;	;knapsack	C00001780;	;formula	C30H34N4
chebi:30947				pentafluoroferrate(2-)		F[Fe--](F)(F)(F)F	pentafluoridoferrate(2-)	pentafluoroferrate(2-)	AKNBSOLFAGXLKG-UHFFFAOYSA-I	pentafluoridoferrate(III)	F5Fe	150.83702	[FeF5](2-)	InChI=1S/5FH.Fe/h5*1H;/q;;;;;+3/p-5				gmelin	1739376	324223;	;formula	F5Fe;	;molbase	1311
chebi:53443				salicylamides				chebi:22702		formula	
chebi:29801				trioxido-1kappa(2)O,2kappaO-dinitrate(N--N)(2-)		N2O3(2-)	NDJGQNJPALSQEN-UHFFFAOYSA-N	trioxido-1kappa(2)O,2kappaO-dinitrate(N--N)(2-)	[O2NNO](2-)	N2O3	[O-]N([O-])N=O	76.01168	InChI=1S/N2O3/c3-1-2(4)5/q-2				formula	N2O3
chebi:7395				N5-Alkylglutamine		N5-Alkylglutamine	145.137	N[C@@H](CCC(=O)N[*])C(O)=O	C5H9N2O3R				kegg	C02568;	;formula	C5H9N2O3R
chebi:129713				1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C34H48N4O7/c1-22-17-38(23(2)20-39)33(40)28-15-26(35-34(41)36-27-11-13-30-31(16-27)44-21-43-30)10-12-29(28)45-24(3)7-5-6-14-42-32(22)19-37(4)18-25-8-9-25/h10-13,15-16,22-25,32,39H,5-9,14,17-21H2,1-4H3,(H2,35,36,41)/t22-,23-,24-,32+/m1/s1	HYEFXMLKRFQNEN-RICRHEPGSA-N	624.769	C34H48N4O7	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5CC5		chebi:24995		lincs	LSM-41264;	;formula	C34H48N4O7
chebi:133591				N-acetyl-L-tyrosinate		222.218	N-acetyl-L-tyrosine(1-)	(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate	N-acetyltyrosinate	C([C@H](CC1=CC=C(C=C1)O)NC(C)=O)(=O)[O-]	InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/p-1/t10-/m0/s1	C11H12NO4	CAHKINHBCWCHCF-JTQLQIEISA-M		chebi:59874	chebi:35757		reaxys	5962220;	;formula	C11H12NO4
chebi:102026				LSM-13387		C1CCC(=CC1)C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4)CN3C2=O)CO)C(=O)NCC5=CC=C(C=C5)F	437.507	NDSDOOPKNRYURC-JFJDKTSWSA-N	InChI=1S/C25H28FN3O3/c26-17-8-6-15(7-9-17)12-27-24(31)22-19(14-30)20-13-29-21(23(22)28-20)11-10-18(25(29)32)16-4-2-1-3-5-16/h4,6-11,19-20,22-23,28,30H,1-3,5,12-14H2,(H,27,31)/t19-,20-,22+,23+/m0/s1	C25H28FN3O3				lincs	LSM-13387;	;formula	C25H28FN3O3
chebi:34029				1,1-Bis(4-hydroxyphenyl)ethane		1,1-Bis(4-hydroxyphenyl)ethane	Bisphenol E	214.260	C14H14O2	InChI=1S/C14H14O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10,15-16H,1H3	CC(c1ccc(O)cc1)c1ccc(O)cc1	HCNHNBLSNVSJTJ-UHFFFAOYSA-N				kegg	C14349;	;formula	C14H14O2
chebi:119159				2-cyclopropyl-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]acetamide		InChI=1S/C26H30N2O4/c29-17-24-23(28-26(31)14-18-6-7-18)13-12-22(32-24)15-25(30)27-16-19-8-10-21(11-9-19)20-4-2-1-3-5-20/h1-5,8-13,18,22-24,29H,6-7,14-17H2,(H,27,30)(H,28,31)/t22-,23+,24+/m1/s1	434.528	C26H30N2O4	RLBPWNWBWPNMOA-SGNDLWITSA-N	C1CC1CC(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC=C(C=C3)C4=CC=CC=C4				lincs	LSM-30608;	;formula	C26H30N2O4
chebi:73255				gibberellin A9(1-)		InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,14-,17-,18+,19-/m1/s1	MHVYWTXXZIFXDT-YGNOGLJPSA-M	1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate	(4aR,4bR,7R,9aR,10S,10aR)-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylate	C19H23O4	315.38350	gibberellin A9	(1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylate	GA9(1-)	[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C([O-])=O)[C@]1([H])[C@]2(C)CCC[C@@]31OC2=O		chebi:59139		metacyc	CPD1F-134;	;formula	C19H23O4;	;pmid	17220201
chebi:53402				poly[2-(methacryloxy)ethyl phosphorylcholine] macromolecule		poly[2-(methacryloyloxy)ethyl 2-(trimethylammonio)ethyl phosphate]	polyPMPC	poly(2-methacryloxyethyl phosphorylcholine)	poly[1-(10,10-dimethyl-6,6-dioxido-2,5,7-trioxa-10-azonia-6lambda(5)-phosphaundecan-1-oyl)-1-methylethylene]	poly(PMPC)	(C11H22NO6P)n	poly[2-(methacryloxy)ethyl phosphorylcholine]	PMPC				formula	(C11H22NO6P)n
chebi:81525				2,3,3',4,4',5,5'-Heptachlorobiphenyl		C12H3Cl7	PCB 189	395.32300	Clc1cc(cc(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl	XUAWBXBYHDRROL-UHFFFAOYSA-N	InChI=1S/C12H3Cl7/c13-6-1-4(2-7(14)10(6)17)5-3-8(15)11(18)12(19)9(5)16/h1-3H		chebi:85782	chebi:26888	chebi:27096		cas	39635-31-9;	;kegg	C18123;	;formula	C12H3Cl7
chebi:66172				sappanchalcone		286.27940	C16H14O5	InChI=1S/C16H14O5/c1-21-16-9-11(17)4-5-12(16)13(18)6-2-10-3-7-14(19)15(20)8-10/h2-9,17,19-20H,1H3/b6-2+	COc1cc(O)ccc1C(=O)\\C=C\\c1ccc(O)c(O)c1	JVGNTXGHBHMJDO-QHHAFSJGSA-N	3,4,4'-trihydroxy-2'-methoxychalcone	(2E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one		chebi:23086	chebi:25235		formula	C16H14O5;	;lipid_maps_instance	LMPK12120114;	;cas	94344-54-4;	;patent	KR20070060715	KR20120007809	WO2007066928;	;pmid	19173220	21963806	20621084	19420770;	;reaxys	5968372
chebi:30903		chebi:5756		(-)-homoisocitric acid		(1R,2S)-1-hydroxybutane-1,2,4-tricarboxylic acid	InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3-,5+/m0/s1	O[C@H]([C@H](CCC(O)=O)C(O)=O)C(O)=O	OEJZZCGRGVFWHK-WVZVXSGGSA-N	C7H10O7	206.15010		chebi:29094		beilstein	5812906	7478627;	;kegg	C05662;	;formula	C7H10O7
chebi:18034		chebi:20368	chebi:11988		4-fumarylacetoacetate(2-)		fumarylacetoacetate	InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1+	GACSIVHAIFQKTC-OWOJBTEDSA-L	4-fumarylacetoacetate	C8H6O6	[O-]C(=O)CC(=O)CC(=O)\\C=C\\C([O-])=O	198.12964	4-fumarylacetoacetate dianion	(2E)-4,6-dioxooct-2-enedioate		chebi:28965		um-bbd_compid	c0110;	;kegg	C01061;	;pmid	11532983;	;formula	C8H6O6
chebi:50579				(S)-3-hydroxystearic acid		InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1	300.47664	POMQYTSPMKEQNB-KRWDZBQOSA-N	C18H36O3	CCCCCCCCCCCCCCC[C@H](O)CC(O)=O	(3S)-3-hydroxyoctadecanoic acid		chebi:50578		formula	C18H36O3
chebi:2666				amitriptyline		Amitriptylin	5-(3-dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptene	10,11-dihydro-5-(gamma-dimethylaminopropylidene)-5H-dibenzo(a,d)cycloheptene	KRMDCWKBEZIMAB-UHFFFAOYSA-N	3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine	InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3	3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine	5-(3-dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptatriene	5-(gamma-dimethylaminopropylidene)-5H-dibenzo[a,d][1,4]cycloheptadiene	C20H23N	CN(C)CCC=C1c2ccccc2CCc2ccccc12	Amitriptyline	10,11-dihydro-N,N-dimethyl-5H-dibenzo(a,d)heptalene-Delta(5),gamma-propylamine	277.40336	3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine		chebi:32876		wikipedia	Amitriptyline;	;beilstein	2217885;	;lincs	LSM-3190;	;kegg	C06824	D07448;	;hmdb	HMDB14466;	;formula	C20H23N;	;drugbank	DB00321;	;cas	50-48-6;	;patent	WO2011089289	CN101780063;	;pmid	15554244	18359012	24447704;	;reaxys	2217885
chebi:41804				(5-pyridin-3-ylfuran-2-yl)methanamine		C10H10N2O	InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2	1-(5-pyridin-3-ylfuran-2-yl)methanamine	C1=CC=NC=C1C2=CC=C(O2)CN	174.200	LENAVORGWBTPJR-UHFFFAOYSA-N	(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE				beilstein	9901774;	;drugbank	DB07621;	;pdbechem	D3G;	;formula	C10H10N2O
chebi:29943				hydridophosphorus(2+)		HP	[PH](2+)	31.98170	[P++][H]	YFGJPHIJUASCCG-UHFFFAOYSA-N	InChI=1S/HP/h1H/q+2	hydridophosphorus(2+)	PH(2+)	phosphanebis(ylium)				gmelin	68407;	;formula	HP
chebi:123498				2-[(2R,3R,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide		C16H22N2O5S	InChI=1S/C16H22N2O5S/c1-18(2)16(20)10-12-8-9-14(15(11-19)23-12)17-24(21,22)13-6-4-3-5-7-13/h3-9,12,14-15,17,19H,10-11H2,1-2H3/t12-,14+,15-/m0/s1	CN(C)C(=O)C[C@@H]1C=C[C@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2	354.423	ACJRMYKVRUMDSA-CFVMTHIKSA-N		chebi:35358		lincs	LSM-34940;	;formula	C16H22N2O5S
chebi:44515				6-[(4-hydroxy-3-nitrophenyl)acetamido]caproate		6-[2-(4-hydroxy-3-nitrophenyl)acetamido]hexanoate	6-{[(4-hydroxy-3-nitrophenyl)acetyl]amino}hexanoate	Oc1ccc(CC(=O)NCCCCCC([O-])=O)cc1[N+]([O-])=O	4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION	InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)/p-1	C14H17N2O6	309.29460	XAYGJFACOIKJCT-UHFFFAOYSA-M		chebi:35757		drugbank	DB08295;	;pdbechem	NPC;	;formula	C14H17N2O6
chebi:80455				3-Oxo-OPC6-CoA		InChI=1S/C37H58N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-22,24,26,30-32,36,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/b6-5-/t22-,24-,26+,30+,31+,32?,36+/m0/s1	C37H58N7O19P3S	ADGIRVMSHGGGHU-VITLBFIYSA-N	1029.87800	CC\\C=C/C[C@H]1[C@@H](CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O				kegg	C16334;	;formula	C37H58N7O19P3S
chebi:58439				UDP-D-galactose(2-)		HSCJRCZFDFQWRP-LNYDKVEPSA-L	InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8+,9-,10+,11-,12-,13-,14?/m1/s1	C15H22N2O17P2	564.28590	OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O	uridine 5'-[3-(D-galactopyranosyl) diphosphate]	UDP-D-galactose dianion				beilstein	8529445;	;formula	C15H22N2O17P2
chebi:55449				6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonic acid		C21H20O11	448.37690	6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonic acid	aryl sufatase-treated PjCHO	UEEJTESQJBYIKX-MJBIGMRFSA-N	InChI=1S/C21H20O11/c22-11-4-2-1-3-9(11)10-7-31-13-5-6-14(18(26)15(13)16(10)24)32-8-12(23)17(25)19(27)20(28)21(29)30/h1-7,12,17,19-20,22-23,25-28H,8H2,(H,29,30)/t12-,17+,19-,20-/m0/s1	aryl sufatase-treated PjCHO (acid)	O[C@@H](COc1ccc2occ(-c3ccccc3O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O		chebi:33840		pmid	10741415;	;formula	C21H20O11
chebi:77050				(S,S)-pavine		SRSPZLZVGPJHJH-HOTGVXAUSA-N	COc1cc2C[C@@H]3N[C@@H](Cc4cc(OC)c(OC)cc34)c2cc1OC	341.40090	C20H23NO4	InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3/t15-,16-/m0/s1	(5S,11S)-2,3,8,9-tetramethoxy-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene		chebi:77051		reaxys	7548479;	;formula	C20H23NO4
chebi:52110				DND-167 dye		C24H28N2O2	4,4'-(anthracene-9,10-diyldimethanediyl)dimorpholine	LysoSensor Blue DND-167	InChI=1S/C24H28N2O2/c1-2-6-20-19(5-1)23(17-25-9-13-27-14-10-25)21-7-3-4-8-22(21)24(20)18-26-11-15-28-16-12-26/h1-8H,9-18H2	376.49130	VLLFXWZDQHOGLC-UHFFFAOYSA-N	C1CN(CCO1)Cc1c2ccccc2c(CN2CCOCC2)c2ccccc12				beilstein	336905;	;formula	C24H28N2O2
chebi:61717				ferroheme c(2-)		C34H34FeN4O4S2	heme c	InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20H,7-10H2,1-6H3,(H6,35,36,37,38,39,40,41,42,43,44);/q;+2/p-4/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;	{3,3'-[3,7,12,17-tetramethyl-8,13-bis(1-sulfanylethyl)porphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(4-)}ferrate(2-)	XSWPXBWSKQRBRZ-IDTMDVKXSA-J	CC(S)C1=C(C)C2=Cc3c(C(C)S)c(C)c4C=C5C(C)=C(CCC([O-])=O)C6=[N+]5[Fe--]5(n34)n3c(=CC1=[N+]25)c(C)c(CCC([O-])=O)c3=C6	682.63300				formula	C34H34FeN4O4S2
chebi:67568				minabeolide 4		(22R,25S)-22,26-epoxycholesta-1,4-diene-3,26-dione	minabeolide-4	410.58880	28-nor-3-oxo-witha-1,4-dienolide	OIROZVSBVQAEPT-HDSKOFFVSA-N	InChI=1S/C27H38O3/c1-16-5-10-24(30-25(16)29)17(2)21-8-9-22-20-7-6-18-15-19(28)11-13-26(18,3)23(20)12-14-27(21,22)4/h11,13,15-17,20-24H,5-10,12,14H2,1-4H3/t16-,17-,20-,21+,22-,23-,24+,26-,27+/m0/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H]1CC[C@H](C)C(=O)O1	C27H38O3		chebi:18946	chebi:77166	chebi:74716		reaxys	21534299;	;formula	C27H38O3;	;pmid	21425785
chebi:52861				pyranine(3-)		OBJOZRVSMLPASY-UHFFFAOYSA-K	455.41600	C16H7O10S3	8-hydroxypyrene-1,3,6-trisulfonate	Oc1cc(c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O	InChI=1S/C16H10O10S3/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)/p-3		chebi:33554		beilstein	4057573;	;formula	C16H7O10S3
chebi:122539				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C27H39N3O6	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCOCC4	GAPZQUHMQDIXFX-LLJLJFOGSA-N	InChI=1S/C27H39N3O6/c1-17-14-30(26(32)20-9-11-35-12-10-20)18(2)16-36-23-8-7-21(28-25(31)19-5-6-19)13-22(23)27(33)29(3)15-24(17)34-4/h7-8,13,17-20,24H,5-6,9-12,14-16H2,1-4H3,(H,28,31)/t17-,18-,24+/m0/s1	501.616		chebi:24995		lincs	LSM-33982;	;formula	C27H39N3O6
chebi:105876				4-[[(4-tert-butylphenyl)-oxomethyl]amino]-3-methyl-2-sulfanylidene-5-thiazolecarboxylic acid ethyl ester		378.512	InChI=1S/C18H22N2O3S2/c1-6-23-16(22)13-14(20(5)17(24)25-13)19-15(21)11-7-9-12(10-8-11)18(2,3)4/h7-10H,6H2,1-5H3,(H,19,21)	OWEYCOKXAHWNFI-UHFFFAOYSA-N	C18H22N2O3S2	CCOC(=O)C1=C(N(C(=S)S1)C)NC(=O)C2=CC=C(C=C2)C(C)(C)C		chebi:22702		lincs	LSM-17237;	;formula	C18H22N2O3S2
chebi:109532				N-[2-(3,4-dihydroxyphenyl)ethyl]-9-octadecenamide		CCCCCCCCC=CCCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O	C26H43NO3	InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)	QQBPLXNESPTPNU-UHFFFAOYSA-N	417.626		chebi:37622		lincs	LSM-20932;	;formula	C26H43NO3
chebi:85951				N-acyl-(4R,8Z)-4-hydroxysphing-8-enine		C19H36NO4R	N-acyl-(8Z)-phytosphing-8-enine	CCCCCCCCC\\C=C/CCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O	(4R,8Z)-4-hydroxysphing-8-enine ceramide		chebi:84403		formula	C19H36NO4R
chebi:133515				2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine		493.615	OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCCCCC/C=C\\CCCCCC	PC(0:0/16:1)	OEJYWQCXHNOOHC-ZXEGGCGDSA-N	(2R)-2-{[(9Z)-hexadec-9-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate	2-palmitoleoyl-sn-glycero-3-phosphocholine	2-palmitoleoyl-GPC (16:1)	GPC(16:1)	2-palmitoleoyl-GPC	PC(16:1)	LPC(0:0/16:1)	C24H48NO7P	LPC(16:1)	GPC(0:0/16:1)	InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/b11-10-/t23-/m1/s1		chebi:28716	chebi:91298		formula	C24H48NO7P
chebi:131971				(1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylate		C1C=C[C@H]([C@]2(C1=NC=3[C@@H](C=CCC3N2)C(=O)[O-])[H])C(=O)[O-]	272.257	(1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylate	(1R,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylate	C14H12N2O4	MUDZFKKAMBPIJZ-XLDPMVHQSA-L	InChI=1S/C14H14N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-4,7-8,11,16H,5-6H2,(H,17,18)(H,19,20)/p-2/t7-,8-,11+/m1/s1		chebi:28965		formula	C14H12N2O4
chebi:79522				10-Hydroxyestra-1,4-dien-3-one acetate		CC(=O)O[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CCC[C@@]3(C)CC[C@H]21	GFPFWODQGPZXMQ-VYJAJWGXSA-N	C20H26O3	InChI=1S/C20H26O3/c1-13(21)23-20-11-7-15(22)12-14(20)5-6-16-17-4-3-9-19(17,2)10-8-18(16)20/h7,11-12,16-18H,3-6,8-10H2,1-2H3/t16-,17-,18-,19-,20+/m0/s1	314.41860				kegg	C14999;	;formula	C20H26O3
chebi:114741				3-[[oxo(2-quinoxalinyl)methyl]amino]benzoic acid ethyl ester		MBQCDYMTQRDDJC-UHFFFAOYSA-N	InChI=1S/C18H15N3O3/c1-2-24-18(23)12-6-5-7-13(10-12)20-17(22)16-11-19-14-8-3-4-9-15(14)21-16/h3-11H,2H2,1H3,(H,20,22)	321.331	C18H15N3O3	CCOC(=O)C1=CC(=CC=C1)NC(=O)C2=NC3=CC=CC=C3N=C2				lincs	LSM-26203;	;formula	C18H15N3O3
chebi:124185				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	WAPFRLYSPHNVCE-UDCNLSRBSA-N	InChI=1S/C29H36F3N3O6/c1-18-13-35(19(2)16-36)28(38)12-21-11-22(33-27(37)8-9-29(30,31)32)5-7-23(21)41-26(18)15-34(3)14-20-4-6-24-25(10-20)40-17-39-24/h4-7,10-11,18-19,26,36H,8-9,12-17H2,1-3H3,(H,33,37)/t18-,19-,26+/m1/s1	579.609	C29H36F3N3O6				lincs	LSM-35627;	;formula	C29H36F3N3O6
chebi:85733				triacylglycerol 51:1		TG(51:1)	C54H102O6	[*]C(=O)OCC(COC([*])=O)OC([*])=O	TAG(51:1)	847.3841		chebi:17855		formula	C54H102O6
chebi:157175		chebi:4796		enoxacin		320.31890	C15H17FN4O3	enoxacinum	InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)	IDYZIJYBMGIQMJ-UHFFFAOYSA-N	CCn1cc(C(O)=O)c(=O)c2cc(F)c(nc12)N1CCNCC1	1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-1,8-naphthyridine-3-carboxylic acid	ENOXACIN	1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid	enoxacin	enoxacine	1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid	enoxacino	Enoxacin		chebi:25384	chebi:33709		wikipedia	Enoxacin;	;cas	74011-58-8;	;lincs	LSM-5848;	;kegg	D00310	C06979;	;formula	C15H17FN4O3;	;drugbank	DB00467;	;beilstein	3628995;	;patent	US4352803	EP9425	US4359578;	;reaxys	3628995;	;pmid	8741236	16644219
chebi:89446				Lactosylceramide (d18:1/12:0)		C42H79NO13	Gal-beta1->4Glc-beta1->1'Cer	beta-delta-Galactosyl-1,4-beta-delta-Glucosylceramide	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCC	1ylce-O-(4-O-beta-delta-Galactopyranosyl-beta-glucopyranosyl)ceramide	N-(Dodecanoyl)-1-b-lactosyl-sphing-4-enine	1-O-(4-O-b-D-Galactopyranosyl-b-D-glucopyranosyl)-Ceramide	806.077	1-O-(4-O-beta-D-Galactopyranosyl-beta-glucopyranosyl)ceramide	CDH	N-[(2S,3R,4E)-1-{[(2R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]dodecanamide	N-(Dodecanoyl)-1-beta-lactosyl-sphing-4-enine	Lactosyl ceramide (d18:1/12:0)	Lactosyl-N-acylsphingosine	LacCer(d18:1/12:0)	beta-delta-Galactosyl-1,4-beta-delta-glucosramide	1-O-(4-O-beta-delta-Galactopyranosyl-beta-delta-glucopyranosyl)-Ceramide	D-Galactosyl-1,4-beta-D-glucosylceramide	N-Lignoceryl sphingosyl lactoside	1-O-(4-O-beta-delta-Galactopyranosyl-beta-glucopyranosyl)ceramide	LacCer	KNWHKVBHCLQVFX-QXWNENIHSA-N	delta-Galactosyl-1,4-beta-delta-glucosylceramide	CDw17 antigen	Cytolipin H	beta-D-Galactosyl-1,4-beta-D-Glucosylceramide	InChI=1S/C42H79NO13/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-31(46)30(43-34(47)26-24-22-20-17-12-10-8-6-4-2)29-53-41-39(52)37(50)40(33(28-45)55-41)56-42-38(51)36(49)35(48)32(27-44)54-42/h23,25,30-33,35-42,44-46,48-52H,3-22,24,26-29H2,1-2H3,(H,43,47)/b25-23+/t30-,31+,32+,33+,35-,36-,37+,38+,39?,40+,41+,42-/m0/s1	Lactosylceramide		chebi:62941		cas	4682-48-8;	;hmdb	HMDB04866;	;pmid	12438625	12417418	12070301	3396945	9106497	12486134	12409508	403037	16166299	12829005	12566244	15918012	10320813	178813;	;formula	C42H79NO13;	;metacyc	CYTOLIPIN_H
chebi:23812				dimethylmaleic acid		C6H8O4	(2Z)-2,3-dimethylbut-2-enedioic acid	2,3-dimethylmaleic acid	144.12530	C\\C(C(O)=O)=C(/C)C(O)=O	CGBYBGVMDAPUIH-ARJAWSKDSA-N	InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/b4-3-	Dimethylmaleic acid	alpha,beta-Dimethylmaleic acid		chebi:35692		cas	488-21-1;	;kegg	C00922;	;reaxys	1723592;	;formula	C6H8O4;	;metacyc	DIMETHYLMAL-CPD
chebi:121743				1-[[2-(3-bromo-4-methoxyphenyl)-1-oxoethyl]amino]-3-phenylthiourea		394.287	C16H16BrN3O2S	COC1=C(C=C(C=C1)CC(=O)NNC(=S)NC2=CC=CC=C2)Br	SLVZCCAZHUWUNK-UHFFFAOYSA-N	InChI=1S/C16H16BrN3O2S/c1-22-14-8-7-11(9-13(14)17)10-15(21)19-20-16(23)18-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,21)(H2,18,20,23)		chebi:22160		lincs	LSM-33185;	;formula	C16H16BrN3O2S
chebi:74988				Man-1-2-Ins-1-P-Cer B/B' 42:0(1-)		mannose-inositol-P-ceramide B/B' 42:0(1-)	C54H105NO17P	MIPC-B/B' 42:0(1-)	OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O		chebi:74987		formula	C54H105NO17P
chebi:69163				Epimauritine A		C32H41N5O5	OGCOHPMZUTVUAD-FADZAQNWSA-N	InChI=1S/C32H41N5O5/c1-20(2)27(35-29(38)21(3)36(4)5)32(41)37-18-16-26-28(37)31(40)34-25(19-23-9-7-6-8-10-23)30(39)33-17-15-22-11-13-24(42-26)14-12-22/h6-15,17,20-21,25-28H,16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/b17-15-/t21-,25+,26+,27+,28+/m1/s1	575.69840	[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@@H](C)N(C)C)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\\C=C/c1ccc(O2)cc1		chebi:23449		pmid	22148241;	;formula	C32H41N5O5
chebi:103547				1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C27H46N4O5	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C	506.679	InChI=1S/C27H46N4O5/c1-18(2)28-27(34)29-22-11-12-24-23(14-22)26(33)31(20(4)17-32)15-19(3)25(16-30(6)7)35-13-9-8-10-21(5)36-24/h11-12,14,18-21,25,32H,8-10,13,15-17H2,1-7H3,(H2,28,29,34)/t19-,20-,21-,25-/m1/s1	YWYDVFGOYOJBGO-QTDDQOEGSA-N		chebi:24995		lincs	LSM-14891;	;formula	C27H46N4O5
chebi:113207				2-(4-methoxyphenyl)-N-[2-(4-morpholinyl)-5-(4-morpholinylsulfonyl)phenyl]-4-quinolinecarboxamide		588.676	COC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=C(C=CC(=C4)S(=O)(=O)N5CCOCC5)N6CCOCC6	C31H32N4O6S	LTNKTZLUELXRHA-UHFFFAOYSA-N	InChI=1S/C31H32N4O6S/c1-39-23-8-6-22(7-9-23)28-21-26(25-4-2-3-5-27(25)32-28)31(36)33-29-20-24(42(37,38)35-14-18-41-19-15-35)10-11-30(29)34-12-16-40-17-13-34/h2-11,20-21H,12-19H2,1H3,(H,33,36)				lincs	LSM-24618;	;formula	C31H32N4O6S
chebi:82180				Monalide		C13H18ClNO	InChI=1S/C13H18ClNO/c1-4-9-13(2,3)12(16)15-11-7-5-10(14)6-8-11/h5-8H,4,9H2,1-3H3,(H,15,16)	KXGYBSNVFXBPNO-UHFFFAOYSA-N	CCCC(C)(C)C(=O)Nc1ccc(Cl)cc1	239.74100		chebi:13248		cas	7287-36-7;	;kegg	C19053;	;formula	C13H18ClNO
chebi:38040				1,2,3-triazinane		OYWRDHBGMCXGFY-UHFFFAOYSA-N	InChI=1S/C3H9N3/c1-2-4-6-5-3-1/h4-6H,1-3H2	1,2,3-triazinane	C1CNNNC1	C3H9N3	87.12378		chebi:38026		formula	C3H9N3
chebi:101915				N-[(4S,7S,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		VSOIFNIWZGPCNV-RLSLOFABSA-N	InChI=1S/C27H43N3O4/c1-6-9-26(31)28-22-12-13-24-23(14-22)27(32)29(4)17-25(33-5)19(2)15-30(20(3)18-34-24)16-21-10-7-8-11-21/h12-14,19-21,25H,6-11,15-18H2,1-5H3,(H,28,31)/t19-,20-,25-/m0/s1	C27H43N3O4	473.649	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C		chebi:24995		lincs	LSM-13276;	;formula	C27H43N3O4
chebi:106966				N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,35H,10-12,17,19-21H2,1-6H3/t22-,23+,24-,29-/m1/s1	C31H45N3O5	IMDGVULVCKQBDZ-CDLOMYRSSA-N	539.707	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-18320;	;formula	C31H45N3O5
chebi:7896		chebi:231736		hexadecanoate		InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1	pentadecanecarboxylate	CCCCCCCCCCCCCCCC([O-])=O	palmitate	CH3-[CH2]14-COO(-)	hexadecanoate	255.41610	1-hexyldecanoate	Hexadecanoic acid, ion(1-)	C16H31O2	n-hexadecanoate	1-pentadecanecarboxylate	(16:0)	n-hexadecoate	IPCSVZSSVZVIGE-UHFFFAOYSA-M		chebi:57560	chebi:78123		beilstein	3589907;	;hmdb	HMDB00220;	;gmelin	344266;	;formula	255.41610	C16H31O2;	;cas	143-20-4;	;metacyc	PALMITATE;	;reaxys	3589907
chebi:102105				1-(2,5-difluorophenyl)-3-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C	490.544	C25H32F2N4O4	AKULYVRZEMKLJR-NXHTTZLHSA-N	InChI=1S/C25H32F2N4O4/c1-15-12-30(3)16(2)14-35-22-11-18(7-8-19(22)24(32)31(4)13-23(15)34-5)28-25(33)29-21-10-17(26)6-9-20(21)27/h6-11,15-16,23H,12-14H2,1-5H3,(H2,28,29,33)/t15-,16+,23+/m0/s1		chebi:24995		lincs	LSM-13465;	;formula	C25H32F2N4O4
chebi:28430		chebi:22667	chebi:2892		aspulvinone G		InChI=1S/C17H12O6/c18-11-3-1-9(2-4-11)5-14-16(21)15(17(22)23-14)10-6-12(19)8-13(20)7-10/h1-8,18-21H/b14-5-	Aspulvinone G	C17H12O6	312.274	OSFQTSPNDYMNDB-RZNTYIFUSA-N	aspulvinone G	OC1=C(C(=O)OC\\1=C/c1ccc(O)cc1)c1cc(O)cc(O)c1		chebi:22669		cas	55215-40-2;	;kegg	C02007;	;formula	C17H12O6
chebi:118217				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		InChI=1S/C26H30N2O5/c29-17-24-23(28-26(31)20-12-14-32-15-13-20)11-10-22(33-24)16-25(30)27-21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-11,20,22-24,29H,12-17H2,(H,27,30)(H,28,31)/t22-,23-,24-/m1/s1	YALXHXGZPIMCNA-WXFUMESZSA-N	C1COCCC1C(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	C26H30N2O5	450.528				lincs	LSM-29666;	;formula	C26H30N2O5
chebi:121337				3-[5-[(5-imino-7-oxo-3-phenyl-6-thiazolo[3,2-a]pyrimidinylidene)methyl]-2-furanyl]benzoic acid		C24H15N3O4S	441.461	C1=CC=C(C=C1)C2=CSC3=NC(=O)C(=CC4=CC=C(O4)C5=CC(=CC=C5)C(=O)O)C(=N)N23	NXVLUZVMQGFUFA-UHFFFAOYSA-N	InChI=1S/C24H15N3O4S/c25-21-18(12-17-9-10-20(31-17)15-7-4-8-16(11-15)23(29)30)22(28)26-24-27(21)19(13-32-24)14-5-2-1-3-6-14/h1-13,25H,(H,29,30)		chebi:22723		lincs	LSM-32780;	;formula	C24H15N3O4S
chebi:51517				N-acylimine		N-acylimines		chebi:51516		
chebi:32735				guanidinium chloride		guanidinium chloride	[Cl-].NC(N)=[NH2+]	CH6ClN3	GuCl	95.53126	PJJJBBJSCAKJQF-UHFFFAOYSA-N	InChI=1S/CH5N3.ClH/c2-1(3)4;/h(H5,2,3,4);1H				gmelin	40356;	;formula	CH6ClN3
chebi:109879				1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-phenylurea		537.672	InChI=1S/C29H35N3O5S/c1-20-10-12-23(13-11-20)24-14-15-28-26(16-24)37-27(21(2)17-32(22(3)19-33)38(28,35)36)18-31(4)29(34)30-25-8-6-5-7-9-25/h5-16,21-22,27,33H,17-19H2,1-4H3,(H,30,34)/t21-,22-,27+/m0/s1	SOAPYNAROURGPA-BCQCSXDESA-N	C29H35N3O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO				lincs	LSM-21307;	;formula	C29H35N3O5S
chebi:36486		chebi:752	chebi:17887		13-(beta-D-glucosyloxy)docosanoic acid		518.72356	13-(beta-D-glucopyranosyloxy)docosanoic acid	C28H54O8	MVSYTBQOJXSHFZ-SFOFOFCKSA-N	InChI=1S/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/t22?,23-,25-,26+,27-,28-/m1/s1	CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O		chebi:22798		kegg	C04103;	;formula	C28H54O8
chebi:58205				3-nitroacrylate		MBNRADMGBBUWJK-OWOJBTEDSA-M	(2E)-3-nitroacrylate	C3H2NO4	InChI=1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/p-1/b2-1+	116.05230	(2E)-3-nitroprop-2-enoate	3-nitroacrylate anion	[O-]C(=O)\\C=C\\[N+]([O-])=O	3-nitroacrylate(1-)		chebi:35757		formula	C3H2NO4
chebi:18554				(2Z)-hexenal		cis-2-hexenal	98.143	(2Z)-hex-2-enal	InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4-	C(/C=C\\CCC)=O	(Z)-2-hexenal	(Z)-hex-2-enal	C6H10O	MBDOYVRWFFCFHM-PLNGDYQASA-N	(Z)-hex-2-en-1-al		chebi:19591		agr	IND23289884	IND20523013	IND22294543;	;cas	16635-54-4;	;reaxys	3648050;	;formula	C6H10O;	;pmid	25575415	27566362	25842336	17203148
chebi:117758				3-cyclohexyl-1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		560.770	InChI=1S/C31H52N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h15-16,18,22-25,29,36H,7-14,17,19-21H2,1-6H3,(H,32,38)/t22-,23-,24-,29-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	YZLWJGCKUGDXHR-RWJVBYDYSA-N	C31H52N4O5		chebi:24995		lincs	LSM-29207;	;formula	C31H52N4O5
chebi:108493				N-[2-[(2-chloro-1-oxopropyl)hydrazo]-2-oxoethyl]benzenesulfonamide		319.766	InChI=1S/C11H14ClN3O4S/c1-8(12)11(17)15-14-10(16)7-13-20(18,19)9-5-3-2-4-6-9/h2-6,8,13H,7H2,1H3,(H,14,16)(H,15,17)	MEYVZYSCAJMFHA-UHFFFAOYSA-N	CC(C(=O)NNC(=O)CNS(=O)(=O)C1=CC=CC=C1)Cl	C11H14ClN3O4S		chebi:35358		lincs	LSM-19869;	;formula	C11H14ClN3O4S
chebi:29583				Fengycin		InChI=1S/C72H110N12O20/c1-6-8-9-10-11-12-13-14-15-16-17-20-48(87)41-58(89)76-51(32-35-59(90)91)65(96)77-50(21-18-37-73)64(95)80-55-40-46-25-29-49(30-26-46)104-72(103)61(42(3)7-2)82-67(98)54(39-45-23-27-47(86)28-24-45)81-66(97)52(31-34-57(74)88)78-69(100)56-22-19-38-84(56)71(102)43(4)75-63(94)53(33-36-60(92)93)79-70(101)62(44(5)85)83-68(55)99/h23-30,42-44,48,50-56,61-62,85-87H,6-22,31-41,73H2,1-5H3,(H2,74,88)(H,75,94)(H,76,89)(H,77,96)(H,78,100)(H,79,101)(H,80,95)(H,81,97)(H,82,98)(H,83,99)(H,90,91)(H,92,93)/t42-,43-,44+,48?,50-,51+,52+,53+,54+,55-,56+,61+,62+/m1/s1	C72H110N12O20	1463.715	CCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1Cc2ccc(OC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC1=O)[C@H](C)O)[C@H](C)CC)cc2	CUOJDWBMJMRDHN-RLLVTFBRSA-N	Fengycin		chebi:35213		cas	102577-03-7;	;kegg	C12042;	;formula	C72H110N12O20
chebi:60840				(2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid		InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6+/m0/s1	XBTXTLKLSHACSS-NTSWFWBYSA-N	155.15130	(2R,3S)-2-amino-2,3-dihydro-3-hydroxybenzoic acid	N[C@H]1[C@@H](O)C=CC=C1C(O)=O	(5S,6R)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid	C7H9NO3		chebi:60841		formula	C7H9NO3
chebi:103792				(2S)-2-[(4S,5R)-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	InChI=1S/C29H37FN2O5S/c1-21-17-32(22(2)20-33)38(34,35)29-11-9-23(8-10-25-6-4-5-7-26(25)30)16-27(29)37-28(21)19-31(3)18-24-12-14-36-15-13-24/h4-7,9,11,16,21-22,24,28,33H,12-15,17-20H2,1-3H3/t21-,22-,28-/m0/s1	WFHCWVTWIFSLHF-VPYPWEPUSA-N	544.680	C29H37FN2O5S				lincs	LSM-15136;	;formula	C29H37FN2O5S
chebi:69890				(3S,4aR,5S)-4a,5-dimethyl-3-((E)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one		C21H32O7	C[C@H]1CCCC2=CC(=O)[C@@H](C[C@]12C)C(\\C)=C\\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	XLIFCYLFFHWALC-DOYAZJPHSA-N	396.47460	InChI=1S/C21H32O7/c1-11(10-27-20-19(26)18(25)17(24)16(9-22)28-20)14-8-21(3)12(2)5-4-6-13(21)7-15(14)23/h7,10,12,14,16-20,22,24-26H,4-6,8-9H2,1-3H3/b11-10+/t12-,14-,16+,17+,18-,19+,20+,21+/m0/s1				pmid	21661732;	;formula	C21H32O7
chebi:125156				(2S)-2-[[(2S)-2-[(2S,3R)-2-[(2-amino-3-mercaptopropyl)amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester		PGOKBMWPBDRDGN-VPLSZDNISA-N	CC[C@@H](C)[C@@H](CO[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)OC(C)C)NCC(CS)N	C26H45N3O6S2	InChI=1S/C26H45N3O6S2/c1-6-19(4)23(28-15-21(27)17-36)16-34-24(14-20-10-8-7-9-11-20)25(30)29-22(12-13-37(5,32)33)26(31)35-18(2)3/h7-11,18-19,21-24,28,36H,6,12-17,27H2,1-5H3,(H,29,30)/t19-,21?,22+,23-,24+/m1/s1	559.785		chebi:51569		lincs	LSM-36621;	;formula	C26H45N3O6S2
chebi:88404				Nonate		2- Pentylsuccinic acid	188.221	(2R) - 2- pentylbutanedioate	Nonic acid ethanedisulfonate	(2R) - 2- pentylbutanedioic acid	InChI=1S/C9H16O4/c1-2-3-4-5-7(9(12)13)6-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1	(2R) - 2- pentylsuccinic acid	(2S)-2-pentylbutanedioic acid	Nonic acid	FNZSVEHJZREFPF-ZETCQYMHSA-N	OC(C[C@@H](C(=O)O)CCCCC)=O	C9H16O4		chebi:35692		hmdb	HMDB11717;	;pmid	16143825	19212411	11803021;	;formula	C9H16O4;	;metacyc	2-DH-3-DO-D-ARABINONATE
chebi:102251				N-[(2R,3R,6S)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-pyridinecarboxamide		InChI=1S/C18H23N3O4/c22-11-16-15(21-18(24)13-5-7-19-8-6-13)4-3-14(25-16)9-17(23)20-10-12-1-2-12/h3-8,12,14-16,22H,1-2,9-11H2,(H,20,23)(H,21,24)/t14-,15-,16+/m1/s1	345.394	C18H23N3O4	UGRHUCUWEJLITN-OAGGEKHMSA-N	C1CC1CNC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CC=NC=C3		chebi:25529		lincs	LSM-13606;	;formula	C18H23N3O4
chebi:84294				propylene 1,2-bis(dithiocarbamic acid)		InChI=1S/C5H10N2S4/c1-3(7-5(10)11)2-6-4(8)9/h3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11)	propylenebis(dithiocarbamic) acid	C5H10N2S4	IJIHYLHFNAWUGR-UHFFFAOYSA-N	propane-1,2-diyldicarbamodithioic acid	CC(CNC(S)=S)NC(S)=S	226.40600		chebi:78787		cas	35449-52-6;	;reaxys	2360676;	;formula	C5H10N2S4
chebi:57767				mono(glucosyluronic acid)bilirubin(2-)		InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/p-2/b26-13+,27-14+/t32-,33-,34+,35-,39+/m0/s1	1-O-{3-[8-(carboxylatoethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-dien-12-yl]propanoyl}-beta-D-glucopyranuronate	C39H42N4O12	CC1=C(C=C)\\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C\\3C)c(C)c2CCC([O-])=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c1C	mono(glucosyluronic acid)bilirubin dianion	ARBDURHEPGRPSR-GEADQAOESA-L	758.77040		chebi:63551	chebi:28965		formula	C39H42N4O12
chebi:127758				(2S)-2-[(4S,5S)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		498.679	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO	AOJFCTBUJGGREB-BCQCSXDESA-N	C28H38N2O4S	InChI=1S/C28H38N2O4S/c1-21-17-30(22(2)20-31)35(32,33)28-15-14-25(24-12-8-5-9-13-24)16-26(28)34-27(21)19-29(3)18-23-10-6-4-7-11-23/h4,6-7,10-12,14-16,21-22,27,31H,5,8-9,13,17-20H2,1-3H3/t21-,22-,27+/m0/s1				lincs	LSM-39315;	;formula	C28H38N2O4S
chebi:47544				loracarbef		N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)c1ccccc1	loracarbefum	JAPHQRWPEGVNBT-UTUOFQBUSA-N	7beta-[(2R)-2-amino-2-phenylacetyl]nitrilo-3-chloro-3,4-didehydrocepham-4-carboxylic acid	349.76900	(6R,7S)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	C16H16ClN3O4	InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1	loracarbef	LORACABEF		chebi:55504		cas	76470-66-1;	;pdbechem	LOR;	;kegg	D08143;	;hmdb	HMDB14590;	;formula	C16H16ClN3O4;	;patent	EP14476	US4708956;	;beilstein	3631282;	;drugbank	DB00447;	;reaxys	3631282;	;lincs	LSM-5429;	;pmid	9131470	8453172	1621740	1553350	1621742
chebi:93757				2-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile		CC(C)(C)C1=C(C(=CC(=C1)C=C(C#N)C#N)Br)O	C14H13BrN2O	305.170	ABBADGFSRBWENF-UHFFFAOYSA-N	InChI=1S/C14H13BrN2O/c1-14(2,3)11-5-9(4-10(7-16)8-17)6-12(15)13(11)18/h4-6,18H,1-3H3				lincs	LSM-4262;	;formula	C14H13BrN2O
chebi:99423				N-[(2S,4aS,12aS)-2-[2-[(1,3-dimethyl-4-pyrazolyl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide		C28H30FN5O5	InChI=1S/C28H30FN5O5/c1-16-22(14-33(2)32-16)31-26(35)13-20-8-9-23-25(39-20)15-38-24-10-7-19(12-21(24)28(37)34(23)3)30-27(36)17-5-4-6-18(29)11-17/h4-7,10-12,14,20,23,25H,8-9,13,15H2,1-3H3,(H,30,36)(H,31,35)/t20-,23-,25+/m0/s1	CC1=NN(C=C1NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=CC(=CC=C5)F)C(=O)N3C)C	LLFGMIFPADLUOD-GRYUFTJMSA-N	535.568				lincs	LSM-10802;	;formula	C28H30FN5O5
chebi:45981				5-hydroxymethyl-5,6-dihydrofolic acid		5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID	473.43930	InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,8,12-13,22,28H,5-7,9H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/t12-,13-/m0/s1	N-[4-({[(6S)-2-amino-5-(hydroxymethyl)-4-oxo-3,4,5,6-tetrahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid	C20H23N7O7	Nc1nc2N=C[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N(CO)c2c(=O)[nH]1	N(5)-hydroxymethyl-5,6-dihydrofolic acid	N-{[4-({[(6S)-2-amino-5-(hydroxymethyl)-4-oxo-1,4,5,6-tetrahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid	IIEPLRAFVCMHQF-STQMWFEESA-N		chebi:73080	chebi:72335		pdbechem	THF;	;formula	C20H23N7O7
chebi:79874				11alpha,17beta-Dihydroxyandrost-4-en-3-one diacetate		388.49720	GBEMDSZXTFIZDP-CXJHFUFTSA-N	11alpha-Hydroxytestosterone diacetate	CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](C[C@]12C)OC(C)=O	C23H32O5	InChI=1S/C23H32O5/c1-13(24)27-19-12-23(4)18(7-8-20(23)28-14(2)25)17-6-5-15-11-16(26)9-10-22(15,3)21(17)19/h11,17-21H,5-10,12H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-/m0/s1				kegg	C15372;	;formula	C23H32O5
chebi:117914				N-[(2S,3S,6R)-6-[2-[[(4-chloroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]cyclohexanecarboxamide		437.961	CMUIIZXJLAYAHO-HSALFYBXSA-N	InChI=1S/C22H32ClN3O4/c23-16-6-8-17(9-7-16)25-22(29)24-13-12-18-10-11-19(20(14-27)30-18)26-21(28)15-4-2-1-3-5-15/h6-9,15,18-20,27H,1-5,10-14H2,(H,26,28)(H2,24,25,29)/t18-,19+,20-/m1/s1	C22H32ClN3O4	C1CCC(CC1)C(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)NC3=CC=C(C=C3)Cl				lincs	LSM-29363;	;formula	C22H32ClN3O4
chebi:29155		chebi:6243	chebi:13120		His-tRNA(His)		C16H24N3O11PR2(C5H8O6PR)n	His-tRNA(His)	L-Histidyl-tRNA(His)		chebi:2651		kegg	C02988;	;formula	C16H24N3O11PR2(C5H8O6PR)n
chebi:79373				ibho#20		(3R)-12-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxylauric acid	C27H39NO8	505.60050	3R-hydroxy-12-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-lauric acid	PQBBEOSMILPNLI-NKVODUSASA-N	InChI=1S/C27H39NO8/c1-18-24(36-26(33)21-17-28-22-13-9-8-12-20(21)22)16-23(30)27(35-18)34-14-10-6-4-2-3-5-7-11-19(29)15-25(31)32/h8-9,12-13,17-19,23-24,27-30H,2-7,10-11,14-16H2,1H3,(H,31,32)/t18-,19+,23+,24+,27+/m0/s1	(3R)-12-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxydodecanoic acid	C[C@@H]1O[C@@H](OCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12	3R-hydroxy-12-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-dodecanoic acid		chebi:79024	chebi:61355	chebi:25384		smid	ibho%2320%0D;	;cas	1355683-43-0;	;pmid	22239548;	;formula	C27H39NO8;	;reaxys	22233517
chebi:96353				N-[[(2S,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C30H36FN3O4/c1-20-17-34(21(2)19-35)30(37)25-15-22(13-14-23-9-7-8-12-26(23)31)16-32-28(25)38-27(20)18-33(3)29(36)24-10-5-4-6-11-24/h7-9,12,15-16,20-21,24,27,35H,4-6,10-11,17-19H2,1-3H3/t20-,21+,27+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)C4CCCCC4)[C@H](C)CO	SOBUUYUTYHYENZ-FYQCMVGJSA-N	C30H36FN3O4	521.624				lincs	LSM-7732;	;formula	C30H36FN3O4
chebi:15672		chebi:45873	chebi:18806	chebi:446		D-tartaric acid		InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1	(2S,3S)-2,3-dihydroxybutanedioic acid	D-threaric acid	C4H6O6	(2S,3S)-tartaric acid	(-)-(S,S)-tartaric acid	(-)-tartaric acid	(-)-Weinsaeure	FEWJPZIEWOKRBE-LWMBPPNESA-N	(2S,3S)-Tartaric acid	D(-)-TARTARIC ACID	(-)-D-tartaric acid	D-Tartaric acid	(S,S)-Tartaric acid	(2S,3S)-(-)-tartaric acid	D-(-)-tartaric acid	150.08684	O[C@@H]([C@H](O)C(O)=O)C(O)=O	(-)-Tartaric acid	(S,S)-(-)-tartaric acid	Linksweinsaeure		chebi:26849		cas	147-71-7;	;pdbechem	TAR;	;kegg	C02107;	;hmdb	HMDB29878;	;formula	C4H6O6;	;gmelin	50225;	;beilstein	1725145	4666810;	;drugbank	DB01694;	;metacyc	D-TARTRATE;	;reaxys	1725145
chebi:100456				LSM-11831		QNNNGHWPHFGBDZ-DOYJQPJHSA-N	C30H28N4O3	492.569	InChI=1S/C30H28N4O3/c35-19-24-26-18-33-25(7-4-8-27(33)36)29(34(26)17-20-13-15-31-16-14-20)28(24)30(37)32-23-11-9-22(10-12-23)21-5-2-1-3-6-21/h1-16,24,26,28-29,35H,17-19H2,(H,32,37)/t24-,26-,28+,29+/m1/s1	C1[C@@H]2[C@H]([C@@H]([C@@H](N2CC3=CC=NC=C3)C4=CC=CC(=O)N41)C(=O)NC5=CC=C(C=C5)C6=CC=CC=C6)CO				lincs	LSM-11831;	;formula	C30H28N4O3
chebi:74026				26-desglucoprotodioscin		26-deglucoprotodioscin	HTURSHLCTQHPMM-ZGXDEBHDSA-N	(3beta,22R,25R)-22,26-dihydroxyfurost-5-en-3-yl alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->4)]-beta-D-glucopyranoside	C45H74O17	InChI=1S/C45H74O17/c1-19(17-46)9-14-45(55)20(2)30-28(62-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)58-42-39(61-41-36(53)34(51)32(49)22(4)57-41)37(54)38(29(18-47)59-42)60-40-35(52)33(50)31(48)21(3)56-40/h7,19-22,24-42,46-55H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1	887.05890	[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@](O)(CC[C@@H](C)CO)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O		chebi:59780		reaxys	9894190;	;formula	C45H74O17
chebi:131309				cyclobutyl-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		InChI=1S/C29H34N2O3/c1-34-27-10-3-2-7-22(27)14-11-21-12-15-23(16-13-21)28-25-19-30(29(33)24-8-6-9-24)17-4-5-18-31(25)26(28)20-32/h2-3,7,10,12-13,15-16,24-26,28,32H,4-6,8-9,17-20H2,1H3/t25-,26+,28+/m1/s1	458.593	NRAVNVUUWRMRFK-PBWSGDRGSA-N	C29H34N2O3	COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)C5CCC5				lincs	LSM-37996;	;formula	C29H34N2O3
chebi:28160		chebi:1038	chebi:19498		2-chloro-1,4-naphthoquinone		192.59820	C10H5ClO2	2-Chloro-1,4-naphthoquinone	2-chloronaphthoquinone	2-chloronaphthalene-1,4-dione	InChI=1S/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H	CCTJHVLTAJTPBV-UHFFFAOYSA-N	ClC1=CC(=O)c2ccccc2C1=O		chebi:132142		cas	1010-60-2;	;beilstein	1867045;	;kegg	C03753;	;formula	C10H5ClO2
chebi:431				(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]-(S)-alanine benzyl ester		500.566	C25H28N2O7S	(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]-(S)-alanine benzyl ester	InChI=1S/C25H28N2O7S/c1-15(25(30)32-12-17-6-4-3-5-7-17)26-24(29)20-11-19(21(27(20)31)13-35-16(2)28)18-8-9-22-23(10-18)34-14-33-22/h3-10,15,19-21,31H,11-14H2,1-2H3,(H,26,29)/t15-,19?,20-,21?/m0/s1	VTZRKUFAIWPNRI-QOLSWGAYSA-N	C[C@H](NC(=O)[C@@H]1CC(C(CSC(C)=O)N1O)c1ccc2OCOc2c1)C(=O)OCc1ccccc1		chebi:16670	chebi:90628		kegg	C01316;	;formula	C25H28N2O7S
chebi:106428				1-(3-fluorophenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C27H35FN4O5/c1-6-25(33)32-14-17(2)24(36-5)15-31(4)26(34)22-11-10-21(13-23(22)37-16-18(32)3)30-27(35)29-20-9-7-8-19(28)12-20/h7-13,17-18,24H,6,14-16H2,1-5H3,(H2,29,30,35)/t17-,18-,24+/m0/s1	BDMDWUGESBMSSG-LLJLJFOGSA-N	514.590	CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C	C27H35FN4O5		chebi:24995		lincs	LSM-17787;	;formula	C27H35FN4O5
chebi:112101				2-methoxy-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C28H39N3O5/c1-20-16-31(14-13-22-9-7-6-8-10-22)21(2)18-36-25-12-11-23(29-27(32)19-34-4)15-24(25)28(33)30(3)17-26(20)35-5/h6-12,15,20-21,26H,13-14,16-19H2,1-5H3,(H,29,32)/t20-,21-,26-/m0/s1	YLSSHOUFIJNTGO-WOVHNISZSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3	C28H39N3O5	497.627		chebi:24995		lincs	LSM-23514;	;formula	C28H39N3O5
chebi:104816				N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		InChI=1S/C33H49N3O6S/c1-23-9-14-29(15-10-23)43(39,40)34-28-13-16-31-30(18-28)33(38)36(25(3)22-37)19-24(2)32(21-35(5)20-27-11-12-27)41-17-7-6-8-26(4)42-31/h9-10,13-16,18,24-27,32,34,37H,6-8,11-12,17,19-22H2,1-5H3/t24-,25+,26+,32-/m0/s1	C33H49N3O6S	IJPCFLZWEMVLEC-GSDPCRBASA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CC4	615.826		chebi:24995		lincs	LSM-16179;	;formula	C33H49N3O6S
chebi:70697				(+)-(3R)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptane		InChI=1S/C21H26O5/c1-15(22)26-19(12-8-17-9-13-20(24)21(25)14-17)5-3-2-4-16-6-10-18(23)11-7-16/h6-7,9-11,13-14,19,23-25H,2-5,8,12H2,1H3/t19-/m1/s1	FNZIZWQXFYAOOE-LJQANCHMSA-N	358.42810	C21H26O5	CC(=O)O[C@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1	(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-yl acetate		chebi:47622		reaxys	21038434;	;formula	C21H26O5
chebi:94115				2-(1H-indol-3-ylthio)acetic acid		InChI=1S/C10H9NO2S/c12-10(13)6-14-9-5-11-8-4-2-1-3-7(8)9/h1-5,11H,6H2,(H,12,13)	C1=CC=C2C(=C1)C(=CN2)SCC(=O)O	MVTHCDJJTYSGFW-UHFFFAOYSA-N	207.250	C10H9NO2S				lincs	LSM-4723;	;formula	C10H9NO2S
chebi:90552				1-(9Z,12Z,15Z)-octadecatrienoyl-2-(7Z,10Z,13Z)-hexadecatrienoyl-3-(beta-D-galactosyl)-sn-glycerol		ZRLAOEYZSKXGSL-RZRNQMRLSA-N	C43H70O10	(2S)-3-(beta-D-galactopyranosyloxy)-2-{[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy}propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	[C@H]1(O)[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)OC(CCCCC/C=C\\C/C=C\\C/C=C\\CC)=O	747.012	1-(9Z,12Z,15Z)-octadecatrienoyl-2-(7Z,10Z,13Z)-hexadecatrienoyl-3-O-(beta-D-galactosyl)-sn-glycerol	monogalactosyldiacylglycerol (18:3(9Z,12Z,15Z)/16:3(7Z,10Z,13Z))	InChI=1S/C43H70O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,36-37,40-44,47-49H,3-4,9-10,15-16,20-21,23-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1		chebi:17615		reaxys	9181211;	;formula	C43H70O10;	;pmid	11278736
chebi:110947				N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		C30H45N3O6S	575.762	PRCUBQSECBZBSK-UITIVDIESA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)C	InChI=1S/C30H45N3O6S/c1-21-10-13-26(14-11-21)40(36,37)31-25-12-15-28-27(17-25)30(35)33(23(3)20-34)18-22(2)29(19-32(5)6)38-16-8-7-9-24(4)39-28/h10-15,17,22-24,29,31,34H,7-9,16,18-20H2,1-6H3/t22-,23-,24-,29-/m0/s1		chebi:24995		lincs	LSM-22391;	;formula	C30H45N3O6S
chebi:127781				17-(4-hydroxyphenyl)heptadecanoyl-AMP		C(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)(=O)OP(OC[C@H]2O[C@@H](N3C=4N=CN=C(N)C4N=C3)[C@@H]([C@@H]2O)O)(=O)O	C33H50N5O9P	5'-O-(hydroxy{[17-(4-hydroxyphenyl)heptadecanoyl]oxy}phosphoryl)adenosine	691.753	17-(4-hydroxyphenyl)heptadecanoyl adenylate	InChI=1S/C33H50N5O9P/c34-31-28-32(36-22-35-31)38(23-37-28)33-30(42)29(41)26(46-33)21-45-48(43,44)47-27(40)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-24-17-19-25(39)20-18-24/h17-20,22-23,26,29-30,33,39,41-42H,1-16,21H2,(H,43,44)(H2,34,35,36)/t26-,29-,30-,33-/m1/s1	SNPFUIGRBWOCGB-FTBITJBVSA-N		chebi:37096		metacyc	CPD-18624;	;formula	C33H50N5O9P
chebi:99028				1-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C27H39N5O4/c1-6-11-29-27(34)30-22-9-10-23-24(13-22)36-18-20(3)32(16-21-8-7-12-28-14-21)15-19(2)25(35-5)17-31(4)26(23)33/h7-10,12-14,19-20,25H,6,11,15-18H2,1-5H3,(H2,29,30,34)/t19-,20-,25-/m1/s1	CHKBOEGZXMMFCS-UMEGOILYSA-N	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CC3=CN=CC=C3)C)OC)C	C27H39N5O4	497.631		chebi:24995		lincs	LSM-10407;	;formula	C27H39N5O4
chebi:83942				N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine		SZWLBLZDTAZJIG-PIRUYWTCSA-N	UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-D-lysine	InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)36-10-5-4-6-17(35)31(51)52)37-29(50)15(2)61-27-23(38-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,44)(H,37,50)(H,38,43)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)NCCCC[C@@H](N)C(O)=O)C(O)=O	1007.78050	C34H55N7O24P2		chebi:35257		kegg	C19720;	;metacyc	CPD-13018;	;formula	C34H55N7O24P2
chebi:5370				Glaucarubin		C25H36O10	LZKVXMYVBSNXER-YZPKDWIXSA-N	CC[C@](C)(O)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@@]22[C@H]3[C@@]3(C)[C@H](O)[C@@H](O)C=C(C)[C@@H]3C[C@H]2OC1=O	Glaucarubin	496.548	InChI=1S/C25H36O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-18,20,26-28,31-32H,6,8-9H2,1-5H3/t11-,12+,13+,14-,15-,16-,17-,18-,20-,22+,23-,24+,25+/m1/s1				cas	1448-23-3;	;kegg	C08760;	;knapsack	C00003710;	;formula	C25H36O10
chebi:124814				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-1-methyl-4-imidazolesulfonamide		C28H34F3N5O5S	InChI=1S/C28H34F3N5O5S/c1-18-12-36(19(2)16-37)27(38)23-11-22(33-42(39,40)26-15-35(4)17-32-26)9-10-24(23)41-25(18)14-34(3)13-20-5-7-21(8-6-20)28(29,30)31/h5-11,15,17-19,25,33,37H,12-14,16H2,1-4H3/t18-,19-,25+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	OSESVERSMLPQLU-RRQZXNHTSA-N	609.662		chebi:35358		lincs	LSM-36256;	;formula	C28H34F3N5O5S
chebi:73242				1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)		PG(18:0/18:1(9Z))	GPG(18:0/18:1omega9)	PG(18:0/18:1omega9)	PG(18:0/18:1)	PG(36:1)	C42H81O10P	Phosphatidylglycerol(18:0/18:1)	2-oleoyl-1-stearoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	ZEFGRNLJASLRBZ-QIJYXWHJSA-N	GPG(18:0/18:1)	(21R,27S)-24,27,28-trihydroxy-24-oxido-18-oxo-19,23,25-trioxa-24lambda(5)-phosphaoctacosan-21-yl (9Z)-octadec-9-enoate	Phosphatidylglycerol(18:0/18:1omega9)	InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39-40,43-44H,3-17,19,21-38H2,1-2H3,(H,47,48)/b20-18-/t39-,40+/m0/s1	GPG(36:1)	1-Stearoyl-2-oleoyl-sn-glycero-3-phosphoglycerol	1-stearoyl-2-oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	777.06030	Phosphatidylglycerol(36:1)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC		chebi:64961		hmdb	HMDB10604;	;pmid	24362891;	;formula	C42H81O10P;	;lipid_maps_instance	LMGP04010037
chebi:78885				beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf		C30H50O25	beta-D-Ara-(1->2)-alpha-D-Ara-(1->3)-[beta-D-Ara-(1->2)-alpha-D-Ara-(1->5)]-alpha-D-Ara-(1->5)-alpha-D-Ara	Arabeta1->2Araalpha1->3[Arabeta1->2Araalpha1->5]Aralpha1->5Araalpha	beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->3)-[beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranose	beta-D-arabinosyl-(1->2)-alpha-D-arabinosyl-(1->3)-[beta-D-arabinosyl-(1->2)-alpha-D-arabinosyl-(1->5)]-alpha-D-arabinosyl-(1->5)-alpha-D-arabinose	InChI=1S/C30H50O25/c31-1-7-13(35)19(41)27(48-7)54-23-16(38)9(3-33)50-29(23)46-6-12-22(21(43)26(52-12)45-5-11-15(37)18(40)25(44)47-11)53-30-24(17(39)10(4-34)51-30)55-28-20(42)14(36)8(2-32)49-28/h7-44H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28+,29+,30-/m1/s1	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	810.70300	ZRWRTIAVIYIKHM-JAVPUKFDSA-N				pmid	24601638;	;formula	C30H50O25
chebi:63275				5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid		InChI=1S/C6H8O9S/c7-2-5(15-16(12,13)14)3(8)1-4(9)6(10)11/h2-3,5,8H,1H2,(H,10,11)(H,12,13,14)/t3-,5-/m0/s1	256.18700	[H]C(=O)[C@H](OS(O)(=O)=O)[C@@H](O)CC(=O)C(O)=O	WFKZEQZRFIPKIF-UCORVYFPSA-N	C6H8O9S	4-deoxy-2-O-sulfo-L-threo-hex-5-ulosuronic acid		chebi:17478	chebi:35724	chebi:25384		formula	C6H8O9S
chebi:79308				1-oleyl-sn-glycero-3-phosphate		InChI=1S/C21H43O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h9-10,21-22H,2-8,11-20H2,1H3,(H2,23,24,25)/b10-9-/t21-/m1/s1	SEMUMSNWRXJZTJ-VFCOFNOGSA-N	(2R)-2-hydroxy-3-[(9Z)-octadec-9-en-1-yloxy]propyl dihydrogen phosphate	C21H43O6P	CCCCCCCC\\C=C/CCCCCCCCOC[C@@H](O)COP(O)(O)=O	422.53630	1-(9Z)-octadecenyl-sn-glycero-3-phosphate		chebi:17106		reaxys	9881086;	;formula	C21H43O6P
chebi:16734		chebi:12460	chebi:7146	chebi:21543		N-acetyl-D-tryptophan		(2R)-2-acetamido-3-(1H-indol-3-yl)propanoic acid	N-acetyl-D-tryptophan	N-Acetyl-D-tryptophan	InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1	DZTHIGRZJZPRDV-GFCCVEGCSA-N	246.26194	CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O	C13H14N2O3		chebi:21501		beilstein	89477;	;cas	2280-01-5;	;kegg	C03137;	;formula	C13H14N2O3
chebi:31546				Epitiostanol		Epitiostanol	C19H30OS				cas	2363-58-8;	;kegg	D01265;	;formula	C19H30OS
chebi:85506				(11Z)-18-hydroxyoctadecenoyl-CoA		C39H68N7O18P3S	(11Z)-18-hydroxyoctadec-11-enoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(11Z)-18-hydroxyoctadec-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(11Z)-18-hydroxyoctadecenoyl-coenzyme A	NOIUTWPLUSPPCP-CDTKMEQTSA-N	InChI=1S/C39H68N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h5,7,26-28,32-34,38,47,50-51H,3-4,6,8-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b7-5-/t28-,32-,33-,34+,38-/m1/s1	(11Z)-18-hydroxyoctadec-11-enoyl-coenzyme A	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC\\C=C/CCCCCCO	1047.98000		chebi:33184	chebi:51006	chebi:85212		formula	C39H68N7O18P3S
chebi:131265				4,4,4-trifluoro-N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbutanamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)CCC(F)(F)F)N=N2)[C@H](C)CO	CMMUKIKJYLMGMW-INMHGKMJSA-N	InChI=1S/C20H32F3N5O4/c1-14-9-28(15(2)12-29)19(31)5-4-8-27-10-16(24-25-27)13-32-17(14)11-26(3)18(30)6-7-20(21,22)23/h10,14-15,17,29H,4-9,11-13H2,1-3H3/t14-,15-,17+/m1/s1	463.495	C20H32F3N5O4		chebi:24995		lincs	LSM-23916;	;formula	C20H32F3N5O4
chebi:73002		chebi:73798		1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine		PC(34:2)	GPCho(16:0/18:2)	1-Palmitoyl-2-linoleoyl-sn-glycerophosphatidylcholine	Lecithin	phosphatidylcholine(16:0/18:2(9Z,12Z))	GPCho(16:0/18:2(9Z,12Z))	Phosphatidylcholine(34:2)	JLPULHDHAOZNQI-ZTIMHPMXSA-N	GPCho 16:0/18:2(9Z,12Z)	758.06030	GPC(16:0/18:2)	C42H80NO8P	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14-,21-20-/t40-/m1/s1	GPCho(16:0/18:2omega6)	GPCho(34:2)	Phosphatidylcholine(16:0/18:2omega6)	1-palmitoyl-2-linoleoyl-sn-glycero-phosphatidylcholine	PC(16:0/18:2)	Phosphatidylcholine(16:0/18:2)	1-palmitoyl-2-linoleoyl-GPC (16:0/18:2)	PC(16:0/18:2omega6)	1-palmitoyl-2-linoleoyl-GPC	1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine	PC 16:0/18:2(9Z,12Z)	(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	PC(16:0/18:2(9Z,12Z))	(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate	1-Palmitoyl-2-linoleoylphosphatidylcholine	1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphocholine	phosphatidylcholine 16:0/18:2(9Z,12Z)		chebi:64516		pdbechem	CPL;	;hmdb	HMDB07973;	;formula	C42H80NO8P	758.06030;	;lipid_maps_instance	LMGP01010594;	;cas	6931-84-6;	;pmid	11779181;	;reaxys	5209585
chebi:109150				2-[[6-(2-furanyl)-3-pyridazinyl]thio]-1-(1-piperidinyl)ethanone		C1CCN(CC1)C(=O)CSC2=NN=C(C=C2)C3=CC=CO3	TXYIUQYOJRGGRI-UHFFFAOYSA-N	InChI=1S/C15H17N3O2S/c19-15(18-8-2-1-3-9-18)11-21-14-7-6-12(16-17-14)13-5-4-10-20-13/h4-7,10H,1-3,8-9,11H2	303.381	C15H17N3O2S				lincs	LSM-20547;	;formula	C15H17N3O2S
chebi:88754				CE(22:5(4Z,7Z,10Z,13Z,16Z))		Cholesterol Ester(22:5)	699.144	O([C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O	Cholesteryl 1-(4Z,7Z,10Z,13Z,16Z-docosapentaenoic acid	Cholesteryl 1-(4Z,7Z,10Z,13Z,16Z-docosapentaenoate	CE(22:5n6/0:0)	C49H78O2	Cholesteryl 1-(4Z,7Z,10Z,13Z,16Z-docosapentaenoic acid)	CE(22:5w6/0:0)	Cholesterol Ester(22:5n6/0:0)	OMHZQRFOHAXINE-QXYMPDJNSA-N	Cholesterol 1-(4Z,7Z,10Z,13Z,16Z-docosapentaenoate	Cholesterol 1-osbondoate	CE(22:5/0:0)	InChI=1S/C49H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h11-12,14-15,17-18,20-21,23-24,30,39-40,42-46H,7-10,13,16,19,22,25-29,31-38H2,1-6H3/b12-11-,15-14-,18-17-,21-20-,24-23-/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1	1-Docosapentaenoyl-cholesterol	Cholesteryl 1-(4Z,7Z,10Z,13Z,16Z-docosapentaenoate)	Cholesteryl 1-docosapentaenoate	Cholesterol 1-(4Z,7Z,10Z,13Z,16Z-docosapentaenoate)	Cholesteryl 1-docosapentaenoic acid	Cholesteryl 1-osbondoate	1-Osbondoyl-cholesterol	CE(22:5)	Cholesterol 1-(4Z,7Z,10Z,13Z,16Z-docosapentaenoic acid	Cholesterol 1-(4Z,7Z,10Z,13Z,16Z-docosapentaenoic acid)	Cholesterol 1-docosapentaenoate	Cholesterol Ester(22:5w6/0:0)	Cholesteryl 1-osbondoic acid	Cholesterol Ester(22:5/0:0)	Cholesterol 1-docosapentaenoic acid	22:5(4Z,7Z,10Z,13Z,16Z) Cholesterol ester	Cholesterol 1-osbondoic acid	(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate		chebi:17002		hmdb	HMDB10374;	;pmid	21359215;	;formula	C49H78O2
chebi:25675				oligomycin				chebi:25105	chebi:25106		wikipedia	Oligomycin;	;formula	
chebi:110740				(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxopropylamino)-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		462.583	MRVBJXLMKDIORH-LZJOCLMNSA-N	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)NC(C)C)C	InChI=1S/C24H38N4O5/c1-8-22(29)26-18-9-10-20-19(11-18)23(30)27(6)13-21(32-7)16(4)12-28(17(5)14-33-20)24(31)25-15(2)3/h9-11,15-17,21H,8,12-14H2,1-7H3,(H,25,31)(H,26,29)/t16-,17-,21+/m1/s1	C24H38N4O5		chebi:24995		lincs	LSM-22184;	;formula	C24H38N4O5
chebi:90425				N-(alpha-L-aspartyl)-2-naphthylamine		L-aspartic acid 1-(2-naphthylamide)	C(=O)([C@@H](N)CC(O)=O)NC=1C=CC2=C(C1)C=CC=C2	YRMVHTZHFWHHIU-LBPRGKRZSA-N	(S)-3-Amino-4-(2-naphthylamino)-4-oxobutyric acid	L-aspartic acid beta-naphthylamide	L-aspartic acid alpha-(2-naphthylamide)	258.273	InChI=1S/C14H14N2O3/c15-12(8-13(17)18)14(19)16-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12H,8,15H2,(H,16,19)(H,17,18)/t12-/m0/s1	C14H14N2O3	Aspartic acid beta-naphthylamide	N-naphthalen-2-yl-L-alpha-asparagine	L-aspartic acid 2-naphthylamide		chebi:22475	chebi:88330		cas	635-91-6;	;reaxys	8215544;	;formula	C14H14N2O3
chebi:127899				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		548.502	InChI=1S/C28H35Cl2N3O4/c1-17-13-33(18(2)16-34)27(35)12-21-11-22(31-28(36)20-5-6-20)7-9-25(21)37-26(17)15-32(3)14-19-4-8-23(29)24(30)10-19/h4,7-11,17-18,20,26,34H,5-6,12-16H2,1-3H3,(H,31,36)/t17-,18+,26-/m1/s1	HSZCUBFTTZDVGX-FIAZIHOUSA-N	C28H35Cl2N3O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO		chebi:23697		lincs	LSM-39455;	;formula	C28H35Cl2N3O4
chebi:96972				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzamide		InChI=1S/C23H33N5O4/c1-17-12-28(18(2)15-29)22(30)10-7-11-27-13-20(24-25-27)16-32-21(17)14-26(3)23(31)19-8-5-4-6-9-19/h4-6,8-9,13,17-18,21,29H,7,10-12,14-16H2,1-3H3/t17-,18+,21+/m1/s1	443.540	C23H33N5O4	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3=CC=CC=C3)N=N2)[C@@H](C)CO	KNHKBBCFGVHHOP-LQWHRVPQSA-N		chebi:24995		lincs	LSM-8351;	;formula	C23H33N5O4
chebi:64258				erythromycin C(1+)		erythromycin C cation	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	MWFRKHPRXPSWNT-QNPWSHAKSA-O	erythromycin C	C36H66NO13	720.90810	(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione	InChI=1S/C36H65NO13/c1-13-24-36(10,45)29(40)19(4)26(38)17(2)15-35(9,44)31(50-33-27(39)23(37(11)12)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,43)30(41)22(7)47-25/h17-25,27-31,33,39-41,43-45H,13-16H2,1-12H3/p+1/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1		chebi:64290		kegg	C06616;	;metacyc	CPD-13951;	;formula	C36H66NO13
chebi:57527				GDP-alpha-D-mannose(2-)		603.32520	C16H23N5O16P2	guanosine 5'-[3-(alpha-D-mannopyranosyl) diphosphate]	GDP-alpha-D-mannose	MVMSCBBUIHUTGJ-GDJBGNAASA-L	InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	GDP-alpha-D-mannose dianion				beilstein	6630718;	;formula	C16H23N5O16P2
chebi:94869				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		InChI=1S/C34H38N4O7S/c1-22-19-38(23(2)21-39)33(40)28-12-8-14-30(36-34(41)35-29-13-7-10-24-9-5-6-11-27(24)29)32(28)45-31(22)20-37(3)46(42,43)26-17-15-25(44-4)16-18-26/h5-18,22-23,31,39H,19-21H2,1-4H3,(H2,35,36,41)/t22-,23-,31+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)OC)[C@@H](C)CO	C34H38N4O7S	646.756	FXIXTIXYCSOXIT-WDCWYOMISA-N				lincs	LSM-6088;	;formula	C34H38N4O7S
chebi:52134				oxacillin sodium		[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C([O-])=O	oxacillin sodium salt	VDUVBBMAXXHEQP-SLINCCQESA-M	sodium 6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanate	sodium 2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylate	C19H18N3NaO5S	InChI=1S/C19H19N3O5S.Na/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22;/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26);/q;+1/p-1/t13-,14+,17-;/m1./s1	423.41800				cas	1173-88-2;	;drugbank	DB00713;	;beilstein	4287093;	;formula	C19H18N3NaO5S
chebi:118448				N-[(2R,3R,6R)-6-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1,3-benzodioxole-5-carboxamide		450.485	C25H26N2O6	InChI=1S/C25H26N2O6/c28-13-23-20(27-25(30)17-5-8-21-22(11-17)32-14-31-21)7-6-19(33-23)12-24(29)26-18-9-15-3-1-2-4-16(15)10-18/h1-8,11,18-20,23,28H,9-10,12-14H2,(H,26,29)(H,27,30)/t19-,20+,23-/m0/s1	MSTFBRZSUKBDPT-MZKRTTBSSA-N	C1C(CC2=CC=CC=C21)NC(=O)C[C@@H]3C=C[C@H]([C@@H](O3)CO)NC(=O)C4=CC5=C(C=C4)OCO5				lincs	LSM-29897;	;formula	C25H26N2O6
chebi:108390				1-[2-furanyl(oxo)methyl]-6-(1-pyrrolidinylsulfonyl)-2-benzo[cd]indolone		C20H16N2O5S	HVQXAMAIYKOLMM-UHFFFAOYSA-N	C1CCN(C1)S(=O)(=O)C2=C3C=CC=C4C3=C(C=C2)N(C4=O)C(=O)C5=CC=CO5	InChI=1S/C20H16N2O5S/c23-19-14-6-3-5-13-17(28(25,26)21-10-1-2-11-21)9-8-15(18(13)14)22(19)20(24)16-7-4-12-27-16/h3-9,12H,1-2,10-11H2	396.418				lincs	LSM-19766;	;formula	C20H16N2O5S
chebi:30986				frequentin		[H]C(=O)[C@H]1C(C[C@@H](O)[C@@H](O)C1=O)\\C=C\\C=C\\CCC	C14H20O4	252.30620	InChI=1S/C14H20O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,9-12,14,16,18H,2-3,8H2,1H3/b5-4+,7-6+/t10?,11-,12+,14+/m0/s1	(1R,3R,4R)-6-[(1E,3E)-hepta-1,3-dienyl]-3,4-dihydroxy-2-oxocyclohexanecarbaldehyde	MHZVWXOKIRZLCJ-RVZXZRSKSA-N		chebi:24693		cas	29119-03-7;	;beilstein	2621429;	;formula	C14H20O4
chebi:60395				GPL C-II		C66H114N4O17	YEJZBPWQDQPPLN-GEVYANRZSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O)OC	1235.62800	InChI=1S/C66H114N4O17/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-37-40-52(79-9)42-54(73)69-53(41-51-38-35-34-36-39-51)63(77)70-55(46(4)83-66-57(75)61(87-50(8)72)59(48(6)85-66)86-49(7)71)64(78)68-45(3)62(76)67-44(2)43-82-65-56(74)60(81-11)58(80-10)47(5)84-65/h34-36,38-39,44-48,52-53,55-61,65-66,74-75H,12-33,37,40-43H2,1-11H3,(H,67,76)(H,68,78)(H,69,73)(H,70,77)/t44-,45+,46+,47-,48-,52?,53+,55+,56+,57+,58-,59+,60-,61-,65+,66+/m0/s1		chebi:59375		pmid	8025677;	;formula	C66H114N4O17
chebi:74594				Ins-1-P-Cer B/B'		C10H18NO11PR2	O[C@H]([*])[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O	IPC-B/B'	inositol-P-ceramide B/B'		chebi:60245		formula	C10H18NO11PR2
chebi:2911				atorvastatin calcium trihydrate		Torvast	InChI=1S/2C33H35FN2O5.Ca.3H2O/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;;;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;3*1H2/q;;+2;;;/p-2/t2*26-,27-;;;;/m11..../s1	(C33H34FN2O5)2.3H2O.Ca	O.O.O.[Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O	Sortis	SHZPNDRIDUBNMH-NIJVSVLQSA-L	1209.38773	Cardyl	calcium bis{(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate} trihydrate	C66H74CaF2N4O13	Totalip				cas	344423-98-9;	;drugbank	DB01076;	;kegg	D00887	D02258;	;reaxys	14390286;	;formula	(C33H34FN2O5)2.3H2O.Ca	C66H74CaF2N4O13
chebi:30192				gamma-aluminium oxide		gamma- Aluminiumoxid	gamma-Al2O3	Al2O3	gamma-alumina		chebi:30187		gmelin	21086;	;formula	Al2O3
chebi:99661				LSM-11040		InChI=1S/C32H42N4O4/c1-21-17-36(22(2)19-37)32(39)30-29(25-13-8-9-14-26(25)35(30)5)24-12-7-6-11-23(24)20-40-28(21)18-34(4)31(38)27-15-10-16-33(27)3/h6-9,11-14,21-22,27-28,37H,10,15-20H2,1-5H3/t21-,22+,27+,28-/m0/s1	QNPXTRYBNJAKIP-IZHPJMONSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H]4CCCN4C)C5=CC=CC=C5N2C)[C@H](C)CO	C32H42N4O4	546.701				lincs	LSM-11040;	;formula	C32H42N4O4
chebi:97402				methyl 2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate		371.407	InChI=1S/C16H21NO7S/c1-22-15(19)7-10-6-12-11-5-9(17-25(2,20)21)3-4-13(11)24-16(12)14(8-18)23-10/h3-5,10,12,14,16-18H,6-8H2,1-2H3/t10-,12+,14-,16-/m0/s1	STSQWNRYWIJNCW-MXZCIGPVSA-N	COC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	C16H21NO7S		chebi:35358		lincs	LSM-8781;	;formula	C16H21NO7S
chebi:115838				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C	LSBAXAJPBMYKOG-YRNRMSPPSA-N	C21H35N3O5S	InChI=1S/C21H35N3O5S/c1-7-10-24-12-15(2)20(28-5)13-23(4)21(25)18-9-8-17(22-30(6,26)27)11-19(18)29-14-16(24)3/h8-9,11,15-16,20,22H,7,10,12-14H2,1-6H3/t15-,16+,20-/m0/s1	441.587		chebi:24995		lincs	LSM-27295;	;formula	C21H35N3O5S
chebi:101711				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		FBZDSUDTYUQYGJ-YZDMAOCNSA-N	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5	508.610	InChI=1S/C28H36N4O5/c33-18-25-28-23(16-21(36-25)17-26(34)30-10-13-32-11-2-1-3-12-32)22-15-20(4-5-24(22)37-28)31-27(35)14-19-6-8-29-9-7-19/h4-9,15,21,23,25,28,33H,1-3,10-14,16-18H2,(H,30,34)(H,31,35)/t21-,23+,25-,28-/m1/s1	C28H36N4O5				lincs	LSM-13074;	;formula	C28H36N4O5
chebi:81747				Cyclosulfamuron		InChI=1S/C17H19N5O6S/c1-27-13-9-14(28-2)19-16(18-13)20-17(24)22-29(25,26)21-12-6-4-3-5-11(12)15(23)10-7-8-10/h3-6,9-10,21H,7-8H2,1-2H3,(H2,18,19,20,22,24)	COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2C(=O)C2CC2)n1	OFSLKOLYLQSJPB-UHFFFAOYSA-N	C17H19N5O6S	421.42800		chebi:35358		cas	136849-15-5;	;kegg	C18439;	;formula	C17H19N5O6S
chebi:91303				lysophosphatidylcholine(0:0/20:4)		LPC(0:0/20:4)	[C@@H](CO)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*	C28H50NO7P	LysoPC(0:0/20:4)	543.67290		chebi:57875	chebi:64568		formula	C28H50NO7P
chebi:116893				4-acetyl-N-[4-(4-chlorophenyl)-2-thiazolyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide		C18H16ClN3O2S	InChI=1S/C18H16ClN3O2S/c1-9-15(11(3)23)10(2)20-16(9)17(24)22-18-21-14(8-25-18)12-4-6-13(19)7-5-12/h4-8,20H,1-3H3,(H,21,22,24)	373.858	HJRCTBNHCHCNBG-UHFFFAOYSA-N	CC1=C(NC(=C1C(=O)C)C)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)Cl				lincs	LSM-28344;	;formula	C18H16ClN3O2S
chebi:113653				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		C17H27N3O5S	InChI=1S/C17H27N3O5S/c1-11-9-20(12(2)10-21)17(22)14-7-13(19-26(4,23)24)5-6-15(14)25-16(11)8-18-3/h5-7,11-12,16,18-19,21H,8-10H2,1-4H3/t11-,12-,16-/m0/s1	385.480	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CNC)[C@@H](C)CO	HMGKWXPABBQPJW-MKBNYLNASA-N		chebi:35358		lincs	LSM-25085;	;formula	C17H27N3O5S
chebi:129062				[(1R,2aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		InChI=1S/C25H23FN2O5S/c26-17-6-8-18(9-7-17)34(30,31)28-13-21-25(19-3-1-2-4-20(19)28)22(14-29)27(21)12-16-5-10-23-24(11-16)33-15-32-23/h1-11,21-22,25,29H,12-15H2/t21-,22+,25+/m1/s1	482.526	C1[C@@H]2[C@@H]([C@@H](N2CC3=CC4=C(C=C3)OCO4)CO)C5=CC=CC=C5N1S(=O)(=O)C6=CC=C(C=C6)F	LVICBAVDXUVLQS-SLSDLSHTSA-N	C25H23FN2O5S				lincs	LSM-40614;	;formula	C25H23FN2O5S
chebi:78039				meso-tetrakis(N-methyl-4-pyridyl)porphine tetrakis(p-toluenesulfonate)		AKZFRMNXBLFDNN-GVHKZQBISA-K	C72H66N8O12S4	TMPyP4 tosylate	1363.60100	Cc1ccc(cc1)S([O-])(=O)=O.Cc1ccc(cc1)S([O-])(=O)=O.Cc1ccc(cc1)S([O-])(=O)=O.Cc1ccc(cc1)S([O-])(=O)=O.C[n+]1ccc(cc1)-c1c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc([nH]2)c(-c2cc[n+](C)cc2)c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc1[nH]2	4,4',4'',4'''-porphyrin-5,10,15,20-tetrayltetrakis(1-methylpyridinium) tetrakis(4-methylbenzenesulfonate)	TMPyP4 tetratosylate	InChI=1S/C44H37N8.4C7H8O3S/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;4*1-6-2-4-7(5-3-6)11(8,9)10/h5-28H,1-4H3,(H,45,46,47,48);4*2-5H,1H3,(H,8,9,10)/q+3;;;;/p-3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;;	5,10,15,20-tetrakis(N-methylpyridinium-4-yl)-21H,23H-porphine tetrakis(p-toluenesulfonate)	meso-tetrakis(N-methyl-4-pyridyl)porphine tetratosylate salt				cas	36951-72-1;	;reaxys	5237096;	;formula	C72H66N8O12S4
chebi:115538				2-(4-nitro-2-pyridinyl)isoindole-1,3-dione		C13H7N3O4	269.213	C1=CC=C2C(=C1)C(=O)N(C2=O)C3=NC=CC(=C3)[N+](=O)[O-]	InChI=1S/C13H7N3O4/c17-12-9-3-1-2-4-10(9)13(18)15(12)11-7-8(16(19)20)5-6-14-11/h1-7H	DJRIHOHHHKLNRT-UHFFFAOYSA-N		chebi:82851		lincs	LSM-26995;	;formula	C13H7N3O4
chebi:128660				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		597.669	XJOPVLQFFGEWNL-IQLGONJTSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	C33H38F3N3O4	InChI=1S/C33H38F3N3O4/c1-22-18-39(23(2)21-40)32(42)17-26-16-28(37-31(41)15-24-7-5-4-6-8-24)13-14-29(26)43-30(22)20-38(3)19-25-9-11-27(12-10-25)33(34,35)36/h4-14,16,22-23,30,40H,15,17-21H2,1-3H3,(H,37,41)/t22-,23-,30-/m1/s1				lincs	LSM-40214;	;formula	C33H38F3N3O4
chebi:74500				chlorquinaldol		5,7-dichloro-8-quinaldinol	5,7-dichloro-2-methyl-8-hydroxyquinoline	228.07500	chlorquinaldol	5,7-dichloro-8-hydroxy-2-methylquinoline	GPTXWRGISTZRIO-UHFFFAOYSA-N	5,7-dichloro-2-methyl-8-quinolinol	5,7-dichloro-8-hydroxyquinaldine	clorquinaldol	5,7-dichloro-2-methylquinolin-8-ol	Cc1ccc2c(Cl)cc(Cl)c(O)c2n1	C10H7Cl2NO	InChI=1S/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3	chlorquinaldolum	2-methyl-5,7-dichloro-8-hydroxyquinoline				wikipedia	Chlorquinaldol;	;kegg	D07208;	;formula	C10H7Cl2NO;	;cas	72-80-0;	;patent	US2411670;	;pmid	6228382	13307049	478062;	;reaxys	156683
chebi:96233				N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3OC)O[C@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@H](C)CO	571.622	MIOBFWIJYZOKSQ-RLCGNTSFSA-N	InChI=1S/C32H33N3O7/c1-20-16-35(21(2)18-36)32(38)25-13-22(9-10-23-7-5-6-8-26(23)39-4)15-33-30(25)42-29(20)17-34(3)31(37)24-11-12-27-28(14-24)41-19-40-27/h5-8,11-15,20-21,29,36H,16-19H2,1-4H3/t20-,21-,29+/m1/s1	C32H33N3O7				lincs	LSM-7612;	;formula	C32H33N3O7
chebi:95860				2-cyclopropyl-N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		InChI=1S/C29H35N3O5/c1-19-16-32(20(2)18-33)29(35)25-13-23(8-5-21-9-11-24(36-4)12-10-21)15-30-28(25)37-26(19)17-31(3)27(34)14-22-6-7-22/h9-13,15,19-20,22,26,33H,6-7,14,16-18H2,1-4H3/t19-,20-,26-/m0/s1	DPWYORMJDFEMPA-DYLHXGEVSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)CC4CC4)[C@@H](C)CO	505.606	C29H35N3O5		chebi:51683		lincs	LSM-7239;	;formula	C29H35N3O5
chebi:123200				2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-methoxypropyl)acetamide		C19H30N2O4S	HUTKPNIRZDSCFI-UHFFFAOYSA-N	InChI=1S/C19H30N2O4S/c1-16-9-11-18(12-10-16)26(23,24)21(17-7-4-3-5-8-17)15-19(22)20-13-6-14-25-2/h9-12,17H,3-8,13-15H2,1-2H3,(H,20,22)	CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NCCCOC)C2CCCCC2	382.519		chebi:35358		lincs	LSM-34642;	;formula	C19H30N2O4S
chebi:94913				1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyanilino)-oxomethyl]amino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C32H39N5O6/c1-21-18-37(22(2)20-38)30(39)17-23-16-26(34-31(40)33-25-10-13-27(42-4)14-11-25)12-15-28(23)43-29(21)19-36(3)32(41)35-24-8-6-5-7-9-24/h5-16,21-22,29,38H,17-20H2,1-4H3,(H,35,41)(H2,33,34,40)/t21-,22-,29+/m1/s1	589.683	NBMYFHNRSCNDIP-QLVXXPONSA-N	C32H39N5O6	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO				lincs	LSM-6132;	;formula	C32H39N5O6
chebi:128264				(1S,2aS,8bS)-N-(4-chlorophenyl)-2-[cyclopropyl(oxo)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		GOAOGPBEIKPTBG-AQNXPRMDSA-N	C22H22ClN3O3	C1CC1C(=O)N2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@H]2CO)C(=O)NC5=CC=C(C=C5)Cl	411.882	InChI=1S/C22H22ClN3O3/c23-14-7-9-15(10-8-14)24-22(29)25-11-18-20(16-3-1-2-4-17(16)25)19(12-27)26(18)21(28)13-5-6-13/h1-4,7-10,13,18-20,27H,5-6,11-12H2,(H,24,29)/t18-,19-,20+/m1/s1				lincs	LSM-39819;	;formula	C22H22ClN3O3
chebi:109508				5-amino-2-(4-methylphenyl)isoindole-1,3-dione		InChI=1S/C15H12N2O2/c1-9-2-5-11(6-3-9)17-14(18)12-7-4-10(16)8-13(12)15(17)19/h2-8H,16H2,1H3	FHABPHDBZIXDNX-UHFFFAOYSA-N	252.269	C15H12N2O2	CC1=CC=C(C=C1)N2C(=O)C3=C(C2=O)C=C(C=C3)N		chebi:82851		lincs	LSM-20906;	;formula	C15H12N2O2
chebi:16887		chebi:12091	chebi:2019	chebi:20527		5-(4-hydroxybut-1-ynyl)-2,2'-bithiophene		4-(2,2'-bithien-5-yl)but-3-yn-1-ol	4-(5-(2-Thienyl)-2-thienyl)-3-butyn-1-ol	234.33920	5-(4-Hydroxy-but-1-ynyl)-2,2'-bithiophene	ASKPCVROMAYWEF-UHFFFAOYSA-N	OCCC#Cc1ccc(s1)-c1cccs1	InChI=1S/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2	C12H10OS2		chebi:73474		cas	1137-87-7;	;beilstein	1285354;	;kegg	C04486;	;formula	C12H10OS2
chebi:65031				6'''-hydroxyneomycin C(5+)		(1R,2R,3S,4R,6S)-4,6-diazaniumyl-2-{[3-O-(2-azaniumyl-2-deoxy-alpha-D-glucopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diazaniumyl-2,6-dideoxy-alpha-D-glucopyranoside	C23H50N5O14	6'''-deamino-6'''-hydroxyneomycin C(5+)	620.66820	LJQMKWFPBUGQOO-VZXHOKRSSA-S	InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1	6'''-deamino-6'''-hydroxyneomycin C	[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O				pmid	18311744;	;formula	C23H50N5O14
chebi:59868				[(->3)-alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->)]2		C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@H](O)C[C@H]5O)O[C@H]5[C@H](C)O[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)C[C@H]1O	Salmonella typhimurium O-PS octasaccharide	S. typhimurium O-PS octasaccharide	3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose	C48H82O35	IMOKAZXILDUHQF-JYTCBDGGSA-N	InChI=1S/C48H82O35/c1-11-15(53)5-17(55)42(70-11)80-37-25(59)21(9-51)75-47(39(37)82-45-31(65)27(61)23(57)19(7-49)73-45)78-35-14(4)72-44(32(66)29(35)63)79-36-24(58)20(8-50)74-46(33(36)67)83-40-38(81-43-18(56)6-16(54)12(2)71-43)26(60)22(10-52)76-48(40)77-34-13(3)69-41(68)30(64)28(34)62/h11-68H,5-10H2,1-4H3/t11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+,25-,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44+,45-,46-,47-,48-/m1/s1	alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap	1219.14370	[(->3)-alpha-D-Gal-(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha-(1->)]2	alpha-D-Gal-(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal-(1->2)-[alpha-D-Abe-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha				beilstein	5718232;	;pmid	6163199;	;formula	C48H82O35
chebi:131648				cholestanoic acid		cholestanoic acids				formula	
chebi:87825				N-acetylmethionine sulfone(1-)		N-acetylmethioninate sulfone	(2S)-2-acetamido-4-(methanesulfonyl)butanoate	C(=O)([C@@H](NC(C)=O)CCS(C)(=O)=O)[O-]	IVORICMEPQUECP-LURJTMIESA-M	InChI=1S/C7H13NO5S/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1	222.240	N-acetyl-L-methionine sulfone	C7H12NO5S		chebi:59874		formula	C7H12NO5S
chebi:84416				cleistanthin E		876.85030	C42H52O20	VBUYDYFOLFVYET-YSGUZRDFSA-N	9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1,3-dihydronaphtho[2,3-c]furan-4-yl 2,3,5-tri-O-methyl-beta-D-xylofuranosyl-(1->4)-2,3-di-O-methyl-beta-D-xylopyranosyl-(1->4)-beta-D-glucopyranoside	COC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](Oc4c5COC(=O)c5c(-c5ccc6OCOc6c5)c5cc(OC)c(OC)cc45)[C@H](O)[C@H]3O)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OC	InChI=1S/C42H52O20/c1-47-15-27-35(50-4)38(53-7)42(59-27)60-28-16-55-41(37(52-6)36(28)51-5)62-34-26(13-43)58-40(32(45)31(34)44)61-33-20-12-24(49-3)23(48-2)11-19(20)29(30-21(33)14-54-39(30)46)18-8-9-22-25(10-18)57-17-56-22/h8-12,26-28,31-32,34-38,40-45H,13-17H2,1-7H3/t26-,27-,28-,31-,32-,34-,35+,36+,37-,38-,40+,41+,42+/m1/s1		chebi:84406		reaxys	5224385;	;formula	C42H52O20
chebi:124596				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea		C24H29F3N4O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CNC)[C@H](C)CO	494.508	InChI=1S/C24H29F3N4O4/c1-14-12-31(15(2)13-32)22(33)19-10-18(8-9-20(19)35-21(14)11-28-3)30-23(34)29-17-6-4-16(5-7-17)24(25,26)27/h4-10,14-15,21,28,32H,11-13H2,1-3H3,(H2,29,30,34)/t14-,15-,21-/m1/s1	KCNSNDYEXGJQPQ-VTJXTGGHSA-N				lincs	LSM-36038;	;formula	C24H29F3N4O4
chebi:128846				N-[[(2S,3R,4R)-1-acetyl-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylpropanamide		MLEPPOVHFJCJLS-FUPPJEDESA-N	C23H32N2O3	CCC(=O)N(C)C[C@@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3	384.513	InChI=1S/C23H32N2O3/c1-4-22(28)24(3)14-20-23(21(15-26)25(20)16(2)27)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h8,10-13,20-21,23,26H,4-7,9,14-15H2,1-3H3/t20-,21+,23-/m1/s1				lincs	LSM-40398;	;formula	C23H32N2O3
chebi:63898				toluene 2,6-diisothiocyanate		1,3-diisothiocyanato-2-methylbenzene	AZXFPXMWSWRZLF-UHFFFAOYSA-N	C9H6N2S2	Cc1c(cccc1N=C=S)N=C=S	2,6-TITC	2,6-diisothiocyanatotoluene	InChI=1S/C9H6N2S2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3	2,6-toluenediisothiocyanate	1-methylbenzene-2,6-diisothiocyanate	206.28700	2,6-tolylene diisothiocyanate				reaxys	2367268;	;formula	C9H6N2S2;	;pmid	21878336
chebi:73309				aromatic 2-oxo monocarboxylic acid anion		an aromatic oxo-acid	aromatic 2-oxomonocarboxylate	C2O3R	[O-]C(=O)C([*])=O		chebi:35179		formula	C2O3R
chebi:107065				1-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]-4-piperidinecarboxylic acid ethyl ester		CCOC(=O)C1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)NC(=O)C3	C16H20N2O5S	InChI=1S/C16H20N2O5S/c1-2-23-16(20)11-5-7-18(8-6-11)24(21,22)13-3-4-14-12(9-13)10-15(19)17-14/h3-4,9,11H,2,5-8,10H2,1H3,(H,17,19)	FHAZWROZEPRKGL-UHFFFAOYSA-N	352.407				lincs	LSM-18419;	;formula	C16H20N2O5S
chebi:52748				Ir(Cn)2(acac)		C47H47IrN6O6	CCN(CC)c1ccc2c([Ir](O\\C(C)=C/C(C)=O)c3c(-c4[nH]c5ccccc5n4C)c(=O)oc4cc(ccc34)N(CC)CC)c(-c3[nH]c4ccccc4n3C)c(=O)oc2c1	984.13000	bis[7-(diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl-kappaN(3))-2-oxo-2H-chromen-4-yl-kappaC(4)][4-(hydroxy-kappaO)pent-3-en-2-onato-kappaO]iridium				formula	C47H47IrN6O6
chebi:43474		chebi:29139	chebi:43470		hydrogenphosphate		HO4P	phosphate	NBIIXXVUZAFLBC-UHFFFAOYSA-L	hydrogen phosphate	OP([O-])([O-])=O	INORGANIC PHOSPHATE GROUP	hydrogentetraoxophosphate(2-)	[P(OH)O3](2-)	95.97930	InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2	HYDROGENPHOSPHATE ION	hydrogenphosphate	hydroxidotrioxidophosphate(2-)	hydrogen(tetraoxidophosphate)(2-)	hydrogentetraoxophosphate(V)	[PO3(OH)](2-)	HPO4(2-)		chebi:35780		pdbechem	PI	IPS;	;gmelin	1998;	;formula	HO4P	95.97930;	;molbase	1628
chebi:68301				maritinamine Trifluoroacetic acid		(1S,10S,12R)-4-Methoxy-9-azatetracyclo[7.5.2.0(1,10).0(2,7)]hexadeca-2,4,6-triene-5,12-diol Trifluoroacetic acid	C18H22F3NO5	JVKJWUHSXDTOFU-KFXFNPATSA-N	389.36620	InChI=1S/C16H21NO3.C2HF3O2/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17;3-2(4,5)1(6)7/h6,8,11,15,18-19H,2-5,7,9H2,1H3;(H,6,7)/t11-,15+,16+;/m1./s1	OC(=O)C(F)(F)F.[H][C@]12C[C@H](O)CC[C@@]11CCN2Cc2cc(O)c(OC)cc12				pmid	21314165;	;formula	C18H22F3NO5
chebi:65623				3beta-[(O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4-dimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one		1227.34100	QYISKDXFGLVJKT-PATYFCEOSA-N	InChI=1S/C60H90O26/c1-26(2)9-13-35(63)27(3)60(74)42(84-57-52(80-28(4)62)50(37(65)24-78-57)86-56-51(43(66)36(64)23-77-56)85-53(73)29-10-14-38(75-7)39(19-29)76-8)21-34-32-12-11-30-20-31(15-17-58(30,5)33(32)16-18-59(34,60)6)81-55-49(72)47(70)45(68)41(83-55)25-79-54-48(71)46(69)44(67)40(22-61)82-54/h10-11,14,19,26-27,31-34,36-37,40-52,54-57,61,64-72,74H,9,12-13,15-18,20-25H2,1-8H3/t27-,31-,32+,33-,34-,36+,37-,40+,41+,42-,43-,44+,45+,46-,47-,48+,49+,50-,51+,52+,54+,55+,56-,57-,58-,59-,60+/m0/s1	(3beta,16beta,20R)-16-({2-O-acetyl-3-O-[2-O-(3,4-dimethoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-en-3-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	[H][C@@]1(O[C@H]2CC[C@@]3(C)C(C2)=CC[C@]2([H])[C@]3([H])CC[C@@]3(C)[C@@]2([H])C[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4OC(=O)c4ccc(OC)c(OC)c4)[C@H]2OC(C)=O)[C@]3(O)[C@@H](C)C(=O)CCC(C)C)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	C60H90O26		chebi:22798	chebi:36054	chebi:47622		pmid	12398536;	;formula	C60H90O26
chebi:119684				N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide		C28H35N3O6S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	InChI=1S/C28H35N3O6S/c1-20-17-31(21(2)19-32)38(34,35)27-7-6-23(5-4-22-8-12-29-13-9-22)16-25(27)37-26(20)18-30(3)28(33)24-10-14-36-15-11-24/h6-9,12-13,16,20-21,24,26,32H,10-11,14-15,17-19H2,1-3H3/t20-,21+,26+/m1/s1	RQONCHIHFCKYAZ-SWYRRKHMSA-N	541.661		chebi:35618		lincs	LSM-31129;	;formula	C28H35N3O6S
chebi:58082				O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate zwitterion		O-(1->4)-alpha-L-dihydrostreptosyl-streptidine 6-phosphate	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])[C@H](O)[C@@]1(O)CO	488.38740	C14H29N6O11P	InChI=1S/C14H29N6O11P/c1-3-14(25,2-21)10(24)11(29-3)30-8-4(19-12(15)16)6(22)5(20-13(17)18)9(7(8)23)31-32(26,27)28/h3-11,21-25H,2H2,1H3,(H4,15,16,19)(H4,17,18,20)(H2,26,27,28)/t3-,4-,5+,6-,7-,8+,9-,10-,11-,14+/m0/s1	(1S,2R,3S,4S,5R,6S)-2,4-bis{[amino(iminio)methyl]amino}-5-{[5-deoxy-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl]oxy}-3,6-dihydroxycyclohexyl phosphate	RUBKAAVMXLSLAZ-UVTYLADFSA-N				formula	C14H29N6O11P
chebi:59812				domperidone maleate		6-chloro-2-oxo-3-{1-[3-(2-oxo-2,3-dihydro-1H-3,1-benzimidazol-3-ium-1-yl)propyl]piperidin-4-yl}-2,3-dihydro-1H-benzimidazol-1-ium (2Z)-but-2-enedioate	5-chloro-1-(1-(3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl)piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one maleate	[O-]C(=O)\\C=C/C([O-])=O.Clc1ccc2N(C3CCN(CCCN4C(=O)[NH2+]c5ccccc45)CC3)C(=O)[NH2+]c2c1	OAUUYDZHCOULIO-BTJKTKAUSA-N	5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one (2Z)-but-2-enedioate	541.98300	InChI=1S/C22H24ClN5O2.C4H4O4/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29;5-3(6)1-2-4(7)8/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30);1-2H,(H,5,6)(H,7,8)/b;2-1-	C26H28ClN5O6				cas	83898-65-1	99497-03-7;	;kegg	D07868;	;formula	C26H28ClN5O6
chebi:75713				dT12		T12	thymidylyl-(3->5')-thymidylyl-(3'->5')-thymidylyl-(3'->5')-thymidylyl-(3'->5')-thymidylyl-(3'->5')-thymidylyl-(3'->5')-thymidylyl-(3'->5')-thymidylyl-(3'->5')-thymidylyl-(3'->5')-thymidylyl-(3'->5')-thymidylyl-(3'->5')-thymidine	C120H157N24O82P11	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O	InChI=1S/C120H157N24O82P11/c1-49-25-133(109(159)121-97(49)147)85-13-61(146)74(205-85)38-193-227(171,172)217-63-15-87(135-27-51(3)99(149)123-111(135)161)207-76(63)40-195-229(175,176)219-65-17-89(137-29-53(5)101(151)125-113(137)163)209-78(65)42-197-231(179,180)221-67-19-91(139-31-55(7)103(153)127-115(139)165)211-80(67)44-199-233(183,184)223-69-21-93(141-33-57(9)105(155)129-117(141)167)213-82(69)46-201-235(187,188)225-71-23-95(143-35-59(11)107(157)131-119(143)169)215-84(71)48-203-237(191,192)226-72-24-96(144-36-60(12)108(158)132-120(144)170)214-83(72)47-202-236(189,190)224-70-22-94(142-34-58(10)106(156)130-118(142)168)212-81(70)45-200-234(185,186)222-68-20-92(140-32-56(8)104(154)128-116(140)166)210-79(68)43-198-232(181,182)220-66-18-90(138-30-54(6)102(152)126-114(138)164)208-77(66)41-196-230(177,178)218-64-16-88(136-28-52(4)100(150)124-112(136)162)206-75(64)39-194-228(173,174)216-62-14-86(204-73(62)37-145)134-26-50(2)98(148)122-110(134)160/h25-36,61-96,145-146H,13-24,37-48H2,1-12H3,(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,121,147,159)(H,122,148,160)(H,123,149,161)(H,124,150,162)(H,125,151,163)(H,126,152,164)(H,127,153,165)(H,128,154,166)(H,129,155,167)(H,130,156,168)(H,131,157,169)(H,132,158,170)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+/m0/s1	DNA T12	single-stranded dT12	5'-T12-3'	5'-TTTTTTTTTTTT-3'	5'-d(TTTTTTTTTTTT)-3'	JNFFNLBKOZTBJO-MZOAUBCWSA-N	3588.35360	5'-d(*tp*tp*tp*tp*tp*tp*tp*tp*tp*tp*tp*t)-3'				pmid	7110140	7525097;	;formula	C120H157N24O82P11;	;reaxys	1560102
chebi:131319				4-(dimethylamino)-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		InChI=1S/C23H38N4O6S/c1-16-13-27(17(2)15-28)23(30)19-12-18(24-22(29)8-7-11-25(3)4)9-10-20(19)33-21(16)14-26(5)34(6,31)32/h9-10,12,16-17,21,28H,7-8,11,13-15H2,1-6H3,(H,24,29)/t16-,17-,21-/m1/s1	C23H38N4O6S	PSOBHRQFTWDSLH-CBGDNZLLSA-N	498.638	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO				lincs	LSM-40013;	;formula	C23H38N4O6S
chebi:6961				Moexipril hydrochloride		Univasc (TN)	Moexipril hydrochloride	C27H34N2O7.HCl				cas	82586-52-5;	;kegg	D00623;	;formula	C27H34N2O7.HCl
chebi:100000				(2S,3S,4R)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile		C22H26N2O3	FOQJOAXBJHEYGA-URVUXULASA-N	366.454	COCC(=O)N1[C@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C#CCC3CCCC3)CO	InChI=1S/C22H26N2O3/c1-27-15-21(26)24-19(13-23)22(20(24)14-25)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,14-15H2,1H3/t19-,20+,22+/m1/s1				lincs	LSM-11379;	;formula	C22H26N2O3
chebi:60236				Ac-Asp-N(6)-[(2E)-3-(m-tolyl)prop-2-enoyl]-KATIGFEVQEE		Ac-Asp-N(6)-[(2E)-3-(3-methylphenyl)prop-2-enoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	QZABQVKFIGJTNN-QPHLZHCMSA-N	C71H102N14O25	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\\C=C\\c1cccc(C)c1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	N-acetyl-L-alpha-aspartyl-N(6)-[(2E)-3-(3-methylphenyl)prop-2-enoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid	InChI=1S/C71H102N14O25/c1-9-38(5)59(84-70(108)60(40(7)86)85-61(99)39(6)75-62(100)44(78-67(105)50(34-57(97)98)76-41(8)87)20-13-14-31-73-52(89)27-21-43-19-15-16-37(4)32-43)68(106)74-35-53(90)77-49(33-42-17-11-10-12-18-42)66(104)80-47(24-29-55(93)94)65(103)83-58(36(2)3)69(107)81-45(22-26-51(72)88)63(101)79-46(23-28-54(91)92)64(102)82-48(71(109)110)25-30-56(95)96/h10-12,15-19,21,27,32,36,38-40,44-50,58-60,86H,9,13-14,20,22-26,28-31,33-35H2,1-8H3,(H2,72,88)(H,73,89)(H,74,106)(H,75,100)(H,76,87)(H,77,90)(H,78,105)(H,79,101)(H,80,104)(H,81,107)(H,82,102)(H,83,103)(H,84,108)(H,85,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,109,110)/b27-21+/t38-,39-,40+,44-,45-,46-,47-,48-,49-,50-,58-,59-,60-/m0/s1	1551.64840	N-ethanoyl-L-alpha-aspartyl-N(6)-[(2E)-3-(3-methylphenyl)prop-2-enoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid		chebi:15841	chebi:46895		pmid	11509645;	;formula	C71H102N14O25
chebi:129783				1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		714.816	XGMQKVJTWVADHD-NUNJUMJCSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	InChI=1S/C38H49F3N4O6/c1-25-21-45(26(2)24-46)36(47)33-20-31(43-37(48)42-30-13-11-29(12-14-30)38(39,40)41)15-18-34(33)51-27(3)8-6-7-19-50-35(25)23-44(4)22-28-9-16-32(49-5)17-10-28/h9-18,20,25-27,35,46H,6-8,19,21-24H2,1-5H3,(H2,42,43,48)/t25-,26-,27+,35+/m1/s1	C38H49F3N4O6		chebi:24995		lincs	LSM-41334;	;formula	C38H49F3N4O6
chebi:4038				Cynaropicrin		C19H22O6	InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1	346.375	Cynaropicrin	KHSCYOFDKADJDJ-NQLMQOPMSA-N	OCC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12		chebi:37667		cas	35730-78-0;	;kegg	C09385;	;knapsack	C00003243;	;formula	C19H22O6
chebi:109547				(2,5-dihydroxy-4-methoxyphenyl)-phenylmethanone		COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)O	244.243	InChI=1S/C14H12O4/c1-18-13-8-11(15)10(7-12(13)16)14(17)9-5-3-2-4-6-9/h2-8,15-16H,1H3	C14H12O4	NFJVELXCUBWAFL-UHFFFAOYSA-N		chebi:22726		lincs	LSM-20957;	;formula	C14H12O4
chebi:68947		chebi:34155		13-oxo-9Z,11E-ODE		InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+	13-OxoODE	13-oxoODE	294.430	13-Oxo-ODE	(9Z,11E)-13-oxooctadeca-9,11-dienoic acid	JHXAZBBVQSRKJR-BSZOFBHHSA-N	13-KODE	13-ketoODE	C18H30O3	13-keto-9Z,11E-octadecadienoic acid	C(CCCC(O)=O)CCC\\C=C/C=C/C(CCCCC)=O		chebi:72812	chebi:51689		kegg	C14765;	;hmdb	HMDB04668;	;formula	C18H30O3;	;lipid_maps_instance	LMFA02000016;	;cas	54739-30-9;	;reaxys	5337674
chebi:69462				15-acetylirciformonin B		CC(=O)O[C@H](CC\\C(C)=C\\[C@@H](O)C\\C(C)=C\\CCc1ccoc1)[C@]1(C)CCC(=O)O1	InChI=1S/C24H34O6/c1-17(6-5-7-20-11-13-28-16-20)14-21(26)15-18(2)8-9-22(29-19(3)25)24(4)12-10-23(27)30-24/h6,11,13,15-16,21-22,26H,5,7-10,12,14H2,1-4H3/b17-6+,18-15+/t21-,22+,24-/m0/s1	QBMTWQFCLDXOKN-PRBWFTGVSA-N	418.52320	(1R,4E,6S,8E)-11-(3-Furyl)-6-hydroxy-4,8-dimethyl-1-[(2S)-2-methyl-5-oxotetrahydro-2-furanyl]-4,8-undecadien-1-yl acetate	C24H34O6		chebi:37668		pmid	21902186;	;formula	C24H34O6
chebi:66318				rubraxanthone		410.45960	C24H26O6	InChI=1S/C24H26O6/c1-13(2)6-5-7-14(3)8-9-16-21-20(12-18(27)24(16)29-4)30-19-11-15(25)10-17(26)22(19)23(21)28/h6,8,10-12,25-27H,5,7,9H2,1-4H3/b14-8+	COc1c(O)cc2oc3cc(O)cc(O)c3c(=O)c2c1C\\C=C(/C)CCC=C(C)C	JLTSTSRANGPLOQ-RIYZIHGNSA-N	1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,6,8-trihydroxy-2-methoxy-9H-xanthen-9-one		chebi:51149	chebi:35618		cas	65411-01-0;	;reaxys	1607002;	;formula	C24H26O6;	;pmid	19652408	18523924	16394561	22044165	8887739	15451317	12494345
chebi:109102				1,2,3,4-tetrahydroacridine-9-carboxylic acid (2-oxo-2-thiophen-2-ylethyl) ester		C20H17NO3S	C1CCC2=NC3=CC=CC=C3C(=C2C1)C(=O)OCC(=O)C4=CC=CS4	ATSHBJSURJRITP-UHFFFAOYSA-N	351.421	InChI=1S/C20H17NO3S/c22-17(18-10-5-11-25-18)12-24-20(23)19-13-6-1-3-8-15(13)21-16-9-4-2-7-14(16)19/h1,3,5-6,8,10-11H,2,4,7,9,12H2				lincs	LSM-20500;	;formula	C20H17NO3S
chebi:55377				beta-hematin		XSEXPKUJZXXYGD-AWOXZACZSA-F	C68H60Fe2N8O8	CC1=C(CCC([O-])=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe+3]33([O-]C(=O)CCC5=C(C)C7=Cc8c(C)c(C=C)c9C=C%10C(C)=C(C=C)C%11=[N]%10[Fe+3]%10([O-]C(=O)CCc%12c(C)c(=C6)n3c%12=C2)([N]7=C5C=c2c(CCC([O-])=O)c(C)c(=C%11)n%102)n89)n14	mu-[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-1kappa(4)N(21),N(22),N(23),N(24))dipropanoato(4-)]-mu-[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-2kappa(4)N(21),N(22),N(23),N(24))dipropanoato-1kappaO(4-)]diiron(2+)	InChI=1S/2C34H34N4O4.2Fe/c2*1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h2*7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;/q;;2*+5/p-8/b2*25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;	1228.94300				formula	C68H60Fe2N8O8
chebi:131605				dicarboxylic acid monoester(1-)				chebi:29067		formula	
chebi:32271				Troxipide		Troxipide	C15H22N2O4				cas	30751-05-4;	;kegg	D01306;	;formula	C15H22N2O4
chebi:130384				N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-3-phenyl-2-azetidinyl]methyl]cyclobutanecarboxamide		SVJDTLZTQFBDFC-VWPQPMDRSA-N	C23H27N3O3	C1CC(C1)C(=O)NC[C@H]2[C@@H]([C@H](N2C(=O)CC3=CC=NC=C3)CO)C4=CC=CC=C4	InChI=1S/C23H27N3O3/c27-15-20-22(17-5-2-1-3-6-17)19(14-25-23(29)18-7-4-8-18)26(20)21(28)13-16-9-11-24-12-10-16/h1-3,5-6,9-12,18-20,22,27H,4,7-8,13-15H2,(H,25,29)/t19-,20+,22-/m0/s1	393.480				lincs	LSM-41933;	;formula	C23H27N3O3
chebi:59681				lipophosphoglycan		PPG	LPPG	LPPGs	lipopeptidophosphoglycans	lipophosphoglycans	lipopeptidophosphoglycan	proteophosphoglycan	LPGs	PPGs	proteophosphoglycans	LPG		chebi:24410		pmid	7693464;	;formula	
chebi:65143				beta-D-GlcA2S-(1->4)-alpha-D-GlcNAc6S-(1->4)-D-GlcA		(GlcA)2 (GlcNAc)1 (S)2	InChI=1S/C20H31NO24S2/c1-3(22)21-5-6(23)11(42-20-14(45-47(36,37)38)8(25)7(24)13(44-20)16(28)29)4(2-39-46(33,34)35)40-19(5)43-12-9(26)10(27)18(32)41-15(12)17(30)31/h4-15,18-20,23-27,32H,2H2,1H3,(H,21,22)(H,28,29)(H,30,31)(H,33,34,35)(H,36,37,38)/t4-,5-,6-,7+,8+,9-,10-,11-,12+,13+,14-,15+,18?,19-,20-/m1/s1	2-O-sulfo-beta-D-glucopyranuronosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl-(1->4)-D-glucopyranuronic acid	2-O-sulfo-beta-D-glucuronosyl-(1->4)-6-O-sulfo-N-acetyl-alpha-D-glucosaminyl-(1->4)-D-glucuronic acid	C20H31NO24S2	FOJGCVQVMIERTM-ZJSBRPKISA-N	beta-D-GlcpA2S-(1->4)-alpha-D-GlcpNAc6S-(1->4)-D-GlcpA	733.58200	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@@H](COS(O)(=O)=O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C(O)=O		chebi:63436	chebi:37909		kegg	G13039;	;formula	C20H31NO24S2
chebi:30301				stibinous acid		H3OSb	H2SbOH	InChI=1S/H2O.Sb.2H/h1H2;;;/q;+1;;/p-1	HSbH2O	stibinous acid	dihydridohydroxidoantimony	[H]O[Sb]([H])[H]	[SbH2(OH)]	FXLZJIZKWZNCAE-UHFFFAOYSA-M	140.78322				cas	14798-33-5;	;gmelin	362158;	;formula	H3OSb
chebi:17394		chebi:7397	chebi:12651	chebi:21845		N(5)-ethyl-L-glutamine		DATAGRPVKZEWHA-YFKPBYRVSA-N	L-Theanine	C7H14N2O3	174.19774	N(5)-ethyl-L-glutamine	CCNC(=O)CC[C@H](N)C(O)=O	(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid	InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1	L-theanine	N5-Ethyl-L-glutamine				wikipedia	L-theanine;	;kegg	C01047;	;hmdb	HMDB34365;	;formula	C7H14N2O3;	;cas	3081-61-6;	;pmid	23097345	20416364	24304633	23395732	23096008;	;reaxys	1725586
chebi:90488				phosphatidylinositol (18:1/20:4)		phosphatidylinositol 18:1/20:4	884.5415	PI(18:1/20:4)	PI 18:1/20:4	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O	C47H81O13P		chebi:16749		formula	C47H81O13P
chebi:69527				rubiarbonone C		514.73640	C32H50O5	NKSVARYCVTXDAJ-DMDMSIRMSA-N	InChI=1S/C32H50O5/c1-18(2)21-15-23(35)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-37-19(3)33)22(34)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-24,26-27,34-35H,10-17H2,1-8H3/t21-,22-,23+,24-,26-,27+,29+,30-,31+,32+/m0/s1	[(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-(propan-2-yl)-1,2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-3aH-cyclopenta[a]chrysen-3a-yl]methyl acetate	CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]21C		chebi:47622	chebi:36130		pmid	21973054;	;formula	C32H50O5
chebi:28599		chebi:26690	chebi:9166		siroheme		[3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappaN(21),kappaN(22),kappaN(23),kappaN(24)]tetrapropanoato(2-)]iron	916.66100	DLKSSIHHLYNIKN-QIISWYHFSA-L	SIROHEME	Siroheme	InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2/t23-,24-,41+,42+;/m1./s1	C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N+]4C(=Cc5c(CC(O)=O)c(CCC(O)=O)c6C=C7C(CCC(O)=O)=C(CC(O)=O)C8=[N+]7[Fe--]4(N2C1=C8)n56)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O	sirohaem	C42H44FeN4O16				wikipedia	Siroheme;	;pdbechem	SRM;	;kegg	C00748;	;come	MOL000015;	;formula	C42H44FeN4O16;	;cas	52553-42-1;	;drugbank	DB02832;	;knapsack	C00007626
chebi:16329		chebi:22131	chebi:9838	chebi:13479		UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine		WXBLSQNZKMJACT-SUZIGWMFSA-N	UDPMurAc(oyl-L-Ala-D-gamma-Glu-L-Lys)	uridine 5'-(3-{2-acetamido-3-O-[1-({(2S)-1-[(4-{[(1S)-5-amino-1-carboxypentyl]amino}-1-carboxy-4-oxobutyl)amino]-1-oxopropan-2-yl}amino)-1-oxopropan-2-yl]-2-deoxy-D-glucopyranosyl} dihydrogen diphosphate)	UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine	C34H55N7O24P2	C[C@H](NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)NC(CCC(=O)N[C@@H](CCCCN)C(O)=O)C(O)=O	1007.78050	UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysine	InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/t14-,15?,17-,18?,19+,20+,23+,24+,25+,26+,27+,30+,33?/m0/s1		chebi:35257		kegg	C05892;	;formula	C34H55N7O24P2
chebi:113735				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		InChI=1S/C28H34F3N3O6/c1-17-12-34(18(2)15-35)27(37)21-11-20(32-26(36)8-9-28(29,30)31)5-7-22(21)40-25(17)14-33(3)13-19-4-6-23-24(10-19)39-16-38-23/h4-7,10-11,17-18,25,35H,8-9,12-16H2,1-3H3,(H,32,36)/t17-,18-,25+/m1/s1	IMDFAXAHWGRKQV-GAKIBJFNSA-N	565.582	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	C28H34F3N3O6				lincs	LSM-25167;	;formula	C28H34F3N3O6
chebi:78217				acetone d6		CSCPPACGZOOCGX-WFGJKAKNSA-N	[2H]C([2H])([2H])C(=O)C([2H])([2H])[2H]	hexadeuteroacetone	2-Propanone-1,1,1,3,3,3-D6	Acetone-d6	(CD3)2CO	Perdeuteroacetone	InChI=1S/C3H6O/c1-3(2)4/h1-2H3/i1D3,2D3	(2H6)Acetone	((2)H6)propan-2-one	C3H6O	64.11610		chebi:26292		wikipedia	Deuterated_acetone;	;cas	666-52-4;	;reaxys	1702935;	;formula	C3H6O
chebi:38269				boronic acids		boronic acids	44.82600	BH2O2R	OB(O)[*]				wikipedia	Boronic_acid;	;formula	BH2O2R
chebi:2305				8-(3,3-dimethylallyl)chrysin		CC(C)=CCc1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1	C20H18O4	InChI=1S/C20H18O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10-11,21-22H,9H2,1-2H3	WVBTWALEDCJRKA-UHFFFAOYSA-N	322.35450	8-prenylchrysin	8-(3,3-DMA)chrysin	5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-4H-1-benzopyran-4-one		chebi:52267		kegg	C11325;	;knapsack	C00004011;	;reaxys	1352904;	;formula	C20H18O4
chebi:60293				testosterone (E)-3-(O-carboxymethyl)oxime		anti-testosterone-3-CMO	({[(3E)-17beta-hydroxyandrost-4-en-3-ylidene]amino}oxy)acetic acid	361.47510	VDYLVWGBLQNNAW-UVTKPVMCSA-N	[H][C@@]12CCC3=C\\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N\\OCC(O)=O	C21H31NO4	(E)-testosterone-3-CMO	testosterone (anti)-3-(O-carboxymethyl)oxime	InChI=1S/C21H31NO4/c1-20-9-7-14(22-26-12-19(24)25)11-13(20)3-4-15-16-5-6-18(23)21(16,2)10-8-17(15)20/h11,15-18,23H,3-10,12H2,1-2H3,(H,24,25)/b22-14+/t15-,16-,17-,18-,20-,21-/m0/s1		chebi:60297		beilstein	2227100;	;pmid	10400384;	;formula	C21H31NO4
chebi:51699				apalcillin(1-)		6beta-{(2R)-2-[(4-hydroxy-1,5-naphthyridin-3-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate	InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/p-1/t15-,17-,19+,23-/m1/s1	(2S,5R,6R)-6-{[(2R)-2-{[(4-hydroxy-1,5-naphthyridin-3-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c1cnc2cccnc2c1O)c1ccccc1)C([O-])=O	C25H22N5O6S	520.53828	XMQVYNAURODYCQ-SLFBBCNNSA-M		chebi:51356		formula	C25H22N5O6S
chebi:39391				prallethrin		C19H24O3	d,d-T80-Prallethrin	CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C	SMKRKQBMYOFFMU-UHFFFAOYSA-N	300.39206	InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3	2-methyl-4-oxo-3-prop-2-yn-1-ylcyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate		chebi:73477		cas	23031-36-9;	;kegg	C18510;	;formula	C19H24O3
chebi:32681				L-argininate		N[C@@H](CCCNC(N)=N)C([O-])=O	C6H13N4O2	L-arginine anion	L-argininate	173.19318	(2S)-2-amino-5-guanidinopentanoate	InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1/t4-/m0/s1	ODKSFYDXXFIFQN-BYPYZUCNSA-M	(2S)-2-amino-5-(carbamimidamido)pentanoate		chebi:59814	chebi:32695		beilstein	4745004;	;gmelin	329320;	;formula	C6H13N4O2
chebi:28221		chebi:5243	chebi:21174		beta-Gal-(1->4)-[alpha-Fuc-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer		Lex	Gal-beta1->4(Fuc-alpha1->3)GlcNAc-beta1->3Gal-beta1->4Glc-beta1->1'Cer	Gal-beta1->4(Fuc-alpha1->3)GlcNAc-beta1->3LacCer	SSEA-1		chebi:24121	chebi:23073		kegg	C06295;	;formula	
chebi:119088				N-[(2R,3R,6R)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]propanamide		340.458	UDNDOFJZCBESNN-OAGGEKHMSA-N	C18H32N2O4	InChI=1S/C18H32N2O4/c1-2-17(22)20-15-9-8-14(24-16(15)12-21)10-18(23)19-11-13-6-4-3-5-7-13/h13-16,21H,2-12H2,1H3,(H,19,23)(H,20,22)/t14-,15-,16+/m1/s1	CCC(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CC(=O)NCC2CCCCC2				lincs	LSM-30537;	;formula	C18H32N2O4
chebi:132978				12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA(4-)		[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@H]([C@@]4([C@@]5([C@]([C@]6([C@](C[C@@H]5O)([C@@]7(C(=CC(CC7)=O)C=C6)C)[H])[H])(CC4)[H])C)[H])C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	XXRCPHNWDYEHBJ-UCJRQDITSA-J	1132.014	12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA	C45H64N7O19P3S	InChI=1S/C45H68N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h7-8,18,22-24,27-32,36-38,42,54,57-58H,6,9-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1				metacyc	3-OXO-DELTA46-CHOLYL-COA;	;formula	C45H64N7O19P3S
chebi:8249				piroxicam		4-Hydroxy-2-methyl-N-(2-pyridyl)-2H-1,2-benzothiazin-3-caboxyamid-1,1-dioxid	Piroxicam	C15H13N3O4S	331.34600	CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O	piroxicam	Pyroxycam	Feldene	InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)	QYSPLQLAKJAUJT-UHFFFAOYSA-N	FELDENE	4-hydroxy-2-methyl-N-pyridin-2-yl-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide	piroxicamum		chebi:29347		wikipedia	Piroxicam;	;beilstein	627692;	;kegg	D00127	C01608;	;hmdb	HMDB14694;	;formula	C15H13N3O4S;	;patent	DE1943265	US3591584;	;cas	36322-90-4;	;drugbank	DB00554;	;reaxys	627692;	;pmid	11142413	12154043
chebi:4495		chebi:6046		diazoxide		Diazossido	Eudemine	CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1	diazoxido	C8H7ClN2O2S	diazoxidum	230.67100	diazoxide	7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide	GDLBFKVLRPITMI-UHFFFAOYSA-N	InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)	Diazoxide				wikipedia	Diazoxide;	;cas	364-98-7;	;lincs	LSM-3639;	;kegg	C06949	D00294;	;hmdb	HMDB15251;	;formula	C8H7ClN2O2S;	;drugbank	DB01119;	;beilstein	523907;	;patent	US3345365	US2986573	DE723278;	;pmid	15319354	22047130	20828743	20950601	11014217	16740260	12039709	16777075	18191077	21538163	21693179;	;reaxys	523907
chebi:66943				(2E,4Z)-2-hydroxy-6-oxohexa-2,4-dienoate		141.10150	(2E,4Z)-2-hydroxy-6-oxohexa-2,4-dienoate	[H]C(=O)\\C=C/C=C(/O)C([O-])=O	KGLCZTRXNNGESL-REDYYMJGSA-M	C6H5O4	InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1-,5-3+		chebi:58068		metacyc	HYDROXYMUCONATE-SALD;	;formula	C6H5O4
chebi:24545				hexadecatrienoic acid		16:3	C16:3	hexadecatrienoic acids		chebi:15904	chebi:59202	chebi:73155		formula	
chebi:105264				5-(4-chloroanilino)-3-oxo-4-isothiazolecarbonitrile		C10H6ClN3OS	FTFJWXKUFGYKLO-UHFFFAOYSA-N	InChI=1S/C10H6ClN3OS/c11-6-1-3-7(4-2-6)13-10-8(5-12)9(15)14-16-10/h1-4,13H,(H,14,15)	C1=CC(=CC=C1NC2=C(C(=O)NS2)C#N)Cl	251.694				lincs	LSM-16627;	;formula	C10H6ClN3OS
chebi:64822				3,5-dimethylbenzoate		mesitylenate	3,5-dimethylbenzoate	3,5-dimethylbenzoate anion	Cc1cc(C)cc(c1)C([O-])=O	C9H9O2	UMVOQQDNEYOJOK-UHFFFAOYSA-M	149.16660	InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)/p-1		chebi:64813		reaxys	3904795;	;formula	C9H9O2
chebi:100598				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(4-oxazolylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide		C22H28FN3O5	ZRFCXMMZEGBTOS-MXEMCNAFSA-N	InChI=1S/C22H28FN3O5/c23-16-3-1-2-15(6-16)8-24-22(28)7-19-4-5-20-21(31-19)13-29-12-18(27)10-26(20)9-17-11-30-14-25-17/h1-3,6,11,14,18-21,27H,4-5,7-10,12-13H2,(H,24,28)/t18-,19-,20+,21-/m1/s1	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=COC=N3)O)O[C@H]1CC(=O)NCC4=CC(=CC=C4)F	433.474				lincs	LSM-11972;	;formula	C22H28FN3O5
chebi:83981				3-hydroxyaspartic acid		YYLQUHNPNCGKJQ-UHFFFAOYSA-N	C4H7NO5	149.10210	3-aminomalic acid	InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)	NC(C(O)C(O)=O)C(O)=O	beta-hydroxyaspartic acid		chebi:36164	chebi:66873	chebi:24662		cas	1860-87-3;	;formula	C4H7NO5
chebi:77753				1-palmitoyl-2-[(10E)-9-hydroperoxyoctadecenoyl]-sn-glycero-3-phosphocholine		InChI=1S/C42H82NO10P/c1-6-8-10-12-14-15-16-17-18-19-21-25-29-33-41(44)49-37-40(38-51-54(47,48)50-36-35-43(3,4)5)52-42(45)34-30-26-22-24-28-32-39(53-46)31-27-23-20-13-11-9-7-2/h27,31,39-40H,6-26,28-30,32-38H2,1-5H3,(H-,46,47,48)/b31-27+/t39?,40-/m1/s1	1-hexadecanoyl-2-(9-hydroperoxy-10E-octadecenoyl)-sn -glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(OO)\\C=C\\CCCCCCC	C42H82NO10P	1-hexadecanoyl-2-[(10E)-9-hydroperoxyoctadecenoyl]-sn-glycero-3-phosphocholine	PZGLXPVJRAJRPD-QGTBWRAMSA-N	792.07490	(2R)-3-(hexadecanoyloxy)-2-{[(10E)-9-hydroperoxyoctadec-10-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	1-hexadecanoyl-2-[9-hydroperoxy-(10E-octadecenoyl)]-sn-glycero-3-phosphocholine		chebi:57643		pmid	17090529;	;formula	C42H82NO10P
chebi:74364				phosphatidylinositol 28:0(1-)		O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	PI 28:0	phosphatidylinositol(28:0)	753.9215	PI(28:0)	C37H70O13P		chebi:57880		formula	C37H70O13P
chebi:25681				omega-3 fatty acid		n-3 fatty acids	omega-3 fatty acid	n-3 fatty acid	omega-3 fatty acids		chebi:26208	chebi:59549		wikipedia	Omega-3_fatty_acid;	;pmid	23643471	24128563	24401220	15129302	24281905	19439966	15253883	24211484	24122252	16741195	24240437	15555528	19154523	24418228	24172034	24397938	24246761	21975796	24012777
chebi:2274				7-methylguanine		7-Methylguanine	C6H7N5O				kegg	C02242;	;pmid	16059882;	;formula	C6H7N5O
chebi:70965				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	InChI=1S/C62H104N4O46/c1-14(75)63-27-36(84)47(22(9-71)97-54(27)95)106-55-28(64-15(2)76)37(85)50(25(12-74)102-55)109-60-46(94)51(110-62-53(43(91)34(82)21(8-70)101-62)112-57-30(66-17(4)78)39(87)49(24(11-73)104-57)108-59-45(93)41(89)32(80)19(6-68)99-59)35(83)26(105-60)13-96-61-52(42(90)33(81)20(7-69)100-61)111-56-29(65-16(3)77)38(86)48(23(10-72)103-56)107-58-44(92)40(88)31(79)18(5-67)98-58/h18-62,67-74,79-95H,5-13H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-,50-,51+,52+,53+,54-,55+,56+,57+,58+,59+,60+,61+,62-/m1/s1	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	beta-D-galactosyl-(1->4)-N-acetyl-2-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	1641.48840	GRHWEVYJIHXESA-HBHDJDHDSA-N	Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	C62H104N4O46	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc				pmid	19443021	25568069;	;formula	C62H104N4O46
chebi:15658		chebi:10944	chebi:267		7(S),8(S)-DiHODE		C18H32O4	(7S,8S)-dihydroxylinoleic acid	CCCCC\\C=C/C\\C=C/[C@H](O)[C@@H](O)CCCCCC(O)=O	312.44430	(9Z,12Z)-(7S,8S)-Dihydroxyoctadeca-9,12-dienoic acid	NMONGVDUESEHOK-MPOZZNMKSA-N	(7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid	(7S,8S)-DiHODE	InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/b7-6-,13-10-/t16-,17-/m0/s1	(9Z,12Z)-(7S,8S)-Dihydroxyoctadeca-9,12-dienoate		chebi:35972	chebi:36326		kegg	C07354;	;pmid	9694817	8662736	8117115;	;formula	C18H32O4;	;lipid_maps_instance	LMFA01050344
chebi:111601				N-[[(2R,3S)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		C24H33N3O5S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO	475.603	InChI=1S/C24H33N3O5S/c1-17-14-27(18(2)16-28)24(29)21-13-19(25(3)4)11-12-22(21)32-23(17)15-26(5)33(30,31)20-9-7-6-8-10-20/h6-13,17-18,23,28H,14-16H2,1-5H3/t17-,18+,23-/m0/s1	ZRFMJOMCDWKIOJ-IXFSTUDKSA-N		chebi:35358		lincs	LSM-23015;	;formula	C24H33N3O5S
chebi:114207				5-(4-fluorophenyl)-7-(trifluoromethyl)-3-pyrazolo[1,5-a]pyrimidinecarboxylic acid methyl ester		COC(=O)C1=C2N=C(C=C(N2N=C1)C(F)(F)F)C3=CC=C(C=C3)F	InChI=1S/C15H9F4N3O2/c1-24-14(23)10-7-20-22-12(15(17,18)19)6-11(21-13(10)22)8-2-4-9(16)5-3-8/h2-7H,1H3	XOEPHPISEVENKE-UHFFFAOYSA-N	C15H9F4N3O2	339.245				lincs	LSM-25668;	;formula	C15H9F4N3O2
chebi:114621				4-mercapto-5-(4-methoxyphenyl)-2-oxo-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile		C17H19N3O2S	ZBNBGBHHMXWEFC-UHFFFAOYSA-N	InChI=1S/C17H19N3O2S/c1-22-13-7-5-12(6-8-13)20-16(23)14(11-18)15(21)19-17(20)9-3-2-4-10-17/h5-8,23H,2-4,9-10H2,1H3,(H,19,21)	COC1=CC=C(C=C1)N2C(=C(C(=O)NC23CCCCC3)C#N)S	329.418		chebi:51683		lincs	LSM-26083;	;formula	C17H19N3O2S
chebi:9644				Toxiferine I		C40H46N4O2	InChI=1S/C40H46N4O2/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45/h3-12,21-22,27-28,35-38,45-46H,13-20,23-24H2,1-2H3/q+2/b25-11-,26-12-,29-21-,30-22-/t27-,28-,35-,36-,37-,38-,39+,40+,43-,44-/m0/s1	614.820	C[N@@+]12CC[C@@]34[C@@H]1C[C@@H](\\C(C2)=C/CO)\\C1=C\\N2[C@@H]5[C@]6(CC[N@@+]7(C)C\\C(=C\\CO)[C@H](C[C@@H]67)\\C5=C\\N([C@H]31)c1ccccc41)c1ccccc21	Toxiferine I	IIYHWTVUYIYKKG-QQRSFBQTSA-N				cas	6888-23-9;	;kegg	C09246;	;knapsack	C00001776;	;formula	C40H46N4O2
chebi:61272				scopolamine hydrobromide trihydrate		Isopto hyoscine	C17H28BrNO7	(1R,2R,4S,5S,7s,9s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane bromide--water (1/3)	Hysco	(-)-scopolamine hydrobromide trihydrate	LACQPOBCQQPVIT-SEYKEWMNSA-N	(1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide--water (1/3)	hyoscine hydrobromide trihydrate	438.31100	scopolamine hydrobromide	scopolammonium bromide trihydrate	InChI=1S/C17H21NO4.BrH.3H2O/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;;;;/h2-6,11-16,19H,7-9H2,1H3;1H;3*1H2/t11-,12-,13-,14+,15-,16+;;;;/m1..../s1	O.O.O.Br.CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1	scopolaminium bromide trihydrate				cas	6533-68-2;	;drugbank	DB00747;	;kegg	D02071;	;formula	C17H28BrNO7
chebi:120422				N2,N7-bis(2,5-dimethylphenyl)-9H-fluorene-2,7-disulfonamide		InChI=1S/C29H28N2O4S2/c1-18-5-7-20(3)28(13-18)30-36(32,33)24-9-11-26-22(16-24)15-23-17-25(10-12-27(23)26)37(34,35)31-29-14-19(2)6-8-21(29)4/h5-14,16-17,30-31H,15H2,1-4H3	C29H28N2O4S2	532.677	CC1=CC(=C(C=C1)C)NS(=O)(=O)C2=CC3=C(C=C2)C4=C(C3)C=C(C=C4)S(=O)(=O)NC5=C(C=CC(=C5)C)C	ONFKCSBGVQSCGJ-UHFFFAOYSA-N				lincs	LSM-31865;	;formula	C29H28N2O4S2
chebi:44510		chebi:44506	chebi:39675		(S)-2-hydroxy-4-methylpentanoic acid		2-HYDROXY-4-METHYL-PENTANOIC ACID	L-alpha-hydroxyisocaproic acid	L-2-Hydroxy-4-methylvaleric acid	InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m0/s1	L-2-hydroxyisocaproic acid	(+)-2-hydroxyisocaproic acid	132.15770	(+)-alpha-Hydroxyisocaproic acid	(S)-2-hydroxyisocaproic acid	LVRFTAZAXQPQHI-YFKPBYRVSA-N	L-leucic acid	L-2-hydroxy-4-methylvaleric acid	(S)-2-hydroxy-4-methylpentanoic acid	(S)-leucic acid	C6H12O3	CC(C)C[C@H](O)C(O)=O	(2S)-2-hydroxy-4-methylpentanoic acid		chebi:17375	chebi:59783		beilstein	1721732;	;cas	13748-90-8;	;gmelin	1218577;	;formula	C6H12O3	132.15770;	;pmid	6434570
chebi:105927				3-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-1-phenyl-3-pyrazolyl]-N,N-dimethylbenzenesulfonamide		C27H22N6O2S	PSDPERIMKWHVLJ-UHFFFAOYSA-N	494.570	CN(C)S(=O)(=O)C1=CC=CC(=C1)C2=NN(C=C2C=C(C#N)C3=NC4=CC=CC=C4N3)C5=CC=CC=C5	InChI=1S/C27H22N6O2S/c1-32(2)36(34,35)23-12-8-9-19(16-23)26-21(18-33(31-26)22-10-4-3-5-11-22)15-20(17-28)27-29-24-13-6-7-14-25(24)30-27/h3-16,18H,1-2H3,(H,29,30)				lincs	LSM-17288;	;formula	C27H22N6O2S
chebi:466659		chebi:40662		1-O-(alpha-D-galactosyl)-N-hexacosanoylphytosphingosine		C50H99NO9	alpha-GalCer(t18:0/26:0)	(2S,3S,4R)-1-O-(alpha-D-galactosyl)-N-hexacosanoyl-2-amino-1,3,4-octadecanetriol	Galalpha-Cer(t18:0/26:0)	VQFKFAKEUMHBLV-BYSUZVQFSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	KRN 7000	1-O-(alpha-D-galactopyranosyl)-N-hexacosanoylphytosphingosine	858.32240	InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1	N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide	alpha-GalCer		chebi:59389		cas	158021-47-7;	;pdbechem	AGH;	;formula	858.32240	C50H99NO9;	;beilstein	7326597;	;pdb	2PO6	1ZT4;	;reaxys	7326597;	;pmid	20080535	18418814	17431340	21376639	18586489	21394364	16007090	17581592
chebi:19928				3-(3-amino-3-carboxypropyl)uridine		(acp(3))u	NC(CCn1c(=O)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O)C(O)=O	C13H19N3O8	InChI=1S/C13H19N3O8/c14-6(12(21)22)1-3-15-8(18)2-4-16(13(15)23)11-10(20)9(19)7(5-17)24-11/h2,4,6-7,9-11,17,19-20H,1,3,5,14H2,(H,21,22)/t6?,7-,9-,10-,11-/m1/s1	3-(3-amino-3-carboxypropyl)uridine	345.30530	Nucleoside X	YXNIEZJFCGTDKV-JANFQQFMSA-N		chebi:27242		cas	52745-94-5;	;pmid	6190001	378998	18776434	4597321	4598734	7049245;	;formula	C13H19N3O8;	;reaxys	901755
chebi:3944				cucurbitacin E		(23E)-25-acetyloxy-2,16alpha,20-trihydroxy-9beta-methyl-19-nor-10alpha-lanosta-1,5,23-triene-3,11,22-trione	Cucurbitacin E	C32H44O8	556.68700	InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1	[H][C@@]12CC=C3[C@@]([H])(C=C(O)C(=O)C3(C)C)[C@]1(C)C(=O)C[C@]1(C)[C@]([H])([C@H](O)C[C@@]21C)[C@@](C)(O)C(=O)\\C=C\\C(C)(C)OC(C)=O	2,16alpha,20,25-tetrahydroxy-9-methyl-19-nor-9beta,10alpha-lanosta-1,5,23-triene-3,11,22-trione 25-acetate	alpha-Elaterine	NDYMQXYDSVBNLL-MUYMLXPFSA-N	alpha-Elaterin	(4R,23E)-2,16alpha,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl acetate				cas	18444-66-1;	;kegg	C08797;	;formula	C32H44O8;	;lipid_maps_instance	LMST01010107;	;beilstein	2343323;	;pmid	13611647	19816711	4384331	20110807	15908139	19177898	20347305;	;knapsack	C00003686;	;reaxys	2343323
chebi:87122				monoanhydrobacterioruberin		(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30S)-30-(2-hydroxypropan-2-yl)-2,6,10,14,19,23,27,33-octamethyl-3-(3-methylbut-2-en-1-yl)tetratriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,33-diol	C50H74O3	YZHIJCLHPFRXMT-HUITWBMXSA-N	CC(C)=CC[C@@H](\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\[C@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O	723.12080	monoanhydrobacterioruberin	InChI=1S/C50H74O3/c1-39(2)31-34-46(49(11,12)52)35-32-44(7)29-19-27-42(5)25-17-23-40(3)21-15-16-22-41(4)24-18-26-43(6)28-20-30-45(8)33-36-47(50(13,14)53)37-38-48(9,10)51/h15-33,35-36,46-47,51-53H,34,37-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,35-32+,36-33+,40-21+,41-22+,42-25+,43-26+,44-29+,45-30+/t46-,47+/m0/s1		chebi:26878		reaxys	7912700;	;pmid	971466	24672517	20362434	540255	1182141	25712483;	;formula	C50H74O3;	;metacyc	CPD-18021
chebi:68224				(7R,8R)-AGI-B4		COC(=O)[C@H]1[C@H](O)C=Cc2oc3cc(CO)cc(O)c3c(=O)c12	InChI=1S/C16H14O7/c1-22-16(21)13-8(18)2-3-10-14(13)15(20)12-9(19)4-7(6-17)5-11(12)23-10/h2-5,8,13,17-19H,6H2,1H3/t8-,13+/m1/s1	318.27820	MPAKYMOQGZITTQ-OQPBUACISA-N	C16H14O7	methyl (1R,2R)-2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-2,9-dihydro-1H-xanthene-1-carboxylate		chebi:51149	chebi:25248	chebi:35681	chebi:33857		pmid	12243460	21718031;	;formula	C16H14O7;	;reaxys	21708358
chebi:83533				diazoxon		288.27990	InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3	diethyl 6-methyl-2-(propan-2-yl)pyrimidin-4-yl phosphate	Oxodiazinon	VBLJFQYCTRKKKF-UHFFFAOYSA-N	diethyl 2-isopropyl-6-methylpyrimidin-4-ylphosphate	C12H21N2O4P	CCOP(=O)(OCC)Oc1cc(C)nc(n1)C(C)C				cas	962-58-3;	;pmid	24561003	24573775	24342266	24418454;	;formula	C12H21N2O4P;	;reaxys	273789
chebi:105849				4-[bis(2-methoxyethyl)sulfamoyl]-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)benzamide		LWYGHCMJFFJCLG-UHFFFAOYSA-N	424.473	COCCN(CCOC)S(=O)(=O)C1=CC=C(C=C1)C(=O)NC2=NN=C(O2)C3CC3	InChI=1S/C18H24N4O6S/c1-26-11-9-22(10-12-27-2)29(24,25)15-7-5-13(6-8-15)16(23)19-18-21-20-17(28-18)14-3-4-14/h5-8,14H,3-4,9-12H2,1-2H3,(H,19,21,23)	C18H24N4O6S		chebi:35358		lincs	LSM-17210;	;formula	C18H24N4O6S
chebi:130770				LSM-42319		C25H35N3O4	InChI=1S/C25H35N3O4/c1-4-5-18-6-8-19(9-7-18)22-21(14-29)28(23(30)20-10-12-32-13-11-20)25(22)15-27(16-25)24(31)26-17(2)3/h4-9,17,20-22,29H,10-16H2,1-3H3,(H,26,31)/t21-,22-/m1/s1	CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N(C23CN(C3)C(=O)NC(C)C)C(=O)C4CCOCC4)CO	441.564	ZCRMOOHSKDFHIF-FGZHOGPDSA-N				lincs	LSM-42319;	;formula	C25H35N3O4
chebi:7551				Nicardipine hydrochloride		Cardene (TN)	C26H29N3O6.HCl	Nicardipine hydrochloride				cas	54527-84-3;	;kegg	D00617;	;formula	C26H29N3O6.HCl
chebi:102116				N-[(5S,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3CC3	InChI=1S/C24H37N3O5/c1-16-11-27(12-18-6-7-18)17(2)14-32-21-10-19(25-23(28)15-30-4)8-9-20(21)24(29)26(3)13-22(16)31-5/h8-10,16-18,22H,6-7,11-15H2,1-5H3,(H,25,28)/t16-,17+,22+/m0/s1	MDBZRSBKDCCZHT-GSHUGGBRSA-N	C24H37N3O5	447.569		chebi:24995		lincs	LSM-13476;	;formula	C24H37N3O5
chebi:100171				N-[(5S,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide		InChI=1S/C27H35N3O6/c1-17-14-30(19(3)31)18(2)16-36-24-13-20(28-26(32)21-9-7-8-10-23(21)34-5)11-12-22(24)27(33)29(4)15-25(17)35-6/h7-13,17-18,25H,14-16H2,1-6H3,(H,28,32)/t17-,18-,25+/m0/s1	497.584	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C	C27H35N3O6	NNPXJSNOAUXSRD-DPOKWSEZSA-N		chebi:24995		lincs	LSM-11548;	;formula	C27H35N3O6
chebi:123406				2-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)-oxomethyl]-1-cyclohexanecarboxylic acid		LWYYYWNLCLHWQV-UHFFFAOYSA-N	305.326	C16H19NO5	C1CCC(C(C1)C(=O)NC2=CC3=C(C=C2)OCCO3)C(=O)O	InChI=1S/C16H19NO5/c18-15(11-3-1-2-4-12(11)16(19)20)17-10-5-6-13-14(9-10)22-8-7-21-13/h5-6,9,11-12H,1-4,7-8H2,(H,17,18)(H,19,20)				lincs	LSM-34848;	;formula	C16H19NO5
chebi:118611				1-(4-chlorophenyl)-3-[2-[(2S,5R,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]urea		C1C[C@H]([C@H](O[C@@H]1CCNC(=O)NC2=CC=C(C=C2)Cl)CO)NS(=O)(=O)C3=CC=C(C=C3)F	InChI=1S/C21H25ClFN3O5S/c22-14-1-5-16(6-2-14)25-21(28)24-12-11-17-7-10-19(20(13-27)31-17)26-32(29,30)18-8-3-15(23)4-9-18/h1-6,8-9,17,19-20,26-27H,7,10-13H2,(H2,24,25,28)/t17-,19+,20+/m0/s1	SOXWEHYVEMBZTM-DFQSSKMNSA-N	485.959	C21H25ClFN3O5S				lincs	LSM-30060;	;formula	C21H25ClFN3O5S
chebi:109593				1-(3,5-dimethylphenyl)-3-(1H-1,2,4-triazol-5-ylthio)pyrrolidine-2,5-dione		302.353	InChI=1S/C14H14N4O2S/c1-8-3-9(2)5-10(4-8)18-12(19)6-11(13(18)20)21-14-15-7-16-17-14/h3-5,7,11H,6H2,1-2H3,(H,15,16,17)	C14H14N4O2S	CC1=CC(=CC(=C1)N2C(=O)CC(C2=O)SC3=NC=NN3)C	ZFKWFHMKVZEDEN-UHFFFAOYSA-N				lincs	LSM-21021;	;formula	C14H14N4O2S
chebi:36299				tricarboxylic acid monoanion		tricarboxylic acid monoanions		chebi:35753		
chebi:112839				8-methoxy-6-nitro-3-[oxo-(2-phenyl-4,5-dihydroimidazol-1-yl)methyl]-1-benzopyran-2-one		OOHNVEGKWVEJGY-UHFFFAOYSA-N	COC1=C2C(=CC(=C1)[N+](=O)[O-])C=C(C(=O)O2)C(=O)N3CCN=C3C4=CC=CC=C4	393.350	C20H15N3O6	InChI=1S/C20H15N3O6/c1-28-16-11-14(23(26)27)9-13-10-15(20(25)29-17(13)16)19(24)22-8-7-21-18(22)12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3				lincs	LSM-24249;	;formula	C20H15N3O6
chebi:35456				cadmium dichloride		Kadmiumchlorid	183.31640	InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2	cadmium chloride	Dichlorocadmium	cadmium(II) chloride	CdCl2	cadmium dichloride	Caddy	[CdCl2]	Cl[Cd]Cl	YKYOUMDCQGMQQO-UHFFFAOYSA-L	cadmium(2+) chloride				wikipedia	Cadmium_chloride;	;lincs	LSM-37028;	;kegg	C15233;	;gmelin	912918;	;formula	CdCl2;	;cas	10108-64-2;	;pmid	25509961	25042713	23804459	25717432;	;molbase	1667
chebi:52891				QSY9 succinimidyl ester(1+)		InChI=1S/C43H38N4O13S3/c1-44(28-7-13-32(14-8-28)62(53,54)55)30-11-17-34-37(25-30)59-38-26-31(45(2)29-9-15-33(16-10-29)63(56,57)58)12-18-35(38)42(34)36-5-3-4-6-39(36)61(51,52)46-23-21-27(22-24-46)43(50)60-47-40(48)19-20-41(47)49/h3-18,25-27H,19-24H2,1-2H3,(H-,53,54,55,56,57,58)/p+1	C43H39N4O13S3	CN(c1ccc(cc1)S(O)(=O)=O)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccc(cc1)S(O)(=O)=O	915.98400	N-(9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-6-[methyl(4-sulfophenyl)amino]-3H-xanthen-3-ylidene)-N-methyl-4-sulfoanilinium	UFGPPUDYRGLQJT-UHFFFAOYSA-O				formula	C43H39N4O13S3
chebi:61388				undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-)		OXJNZXDFVLDLEI-MBCYCBSHSA-J	C95H152N8O28P2	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O	N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimelyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine	1916.20990	InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-4/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94+,95-/m1/s1				metacyc	C6;	;formula	C95H152N8O28P2
chebi:123869				1-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		InChI=1S/C30H47N5O6/c1-19-16-35(20(2)18-36)29(37)25-15-24(33(6)7)12-13-26(25)40-21(3)11-9-10-14-39-27(19)17-34(8)30(38)31-28-22(4)32-41-23(28)5/h12-13,15,19-21,27,36H,9-11,14,16-18H2,1-8H3,(H,31,38)/t19-,20-,21+,27+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C	573.725	AQPDNHSQVUKPGE-MEFYPOPPSA-N	C30H47N5O6		chebi:24995		lincs	LSM-35311;	;formula	C30H47N5O6
chebi:79653				3beta-Hydroxy-17-oxoandrost-5-en-19-al acetate		OJRZFJGEWPAMMR-JPRZGNOKSA-N	344.44460	CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC=C2C1	C21H28O4	InChI=1S/C21H28O4/c1-13(23)25-15-7-10-21(12-22)14(11-15)3-4-16-17-5-6-19(24)20(17,2)9-8-18(16)21/h3,12,15-18H,4-11H2,1-2H3/t15-,16-,17-,18-,20-,21+/m0/s1		chebi:131565		kegg	C15135;	;formula	C21H28O4
chebi:57460				20-hydroxy-leukotriene B4(1-)		(5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoate	20-hydroxy-leukotriene B4 anion	OCCCCC\\C=C/C[C@@H](O)\\C=C\\C=C\\C=C/[C@@H](O)CCCC([O-])=O	351.45710	InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1	20-hydroxy-leukotriene B4	C20H31O5	PTJFJXLGRSTECQ-PSPARDEHSA-M		chebi:36059		formula	C20H31O5
chebi:43406				(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl beta-D-glucopyranoside		C12H23NO8	309.31296	GLUCOSE BETA-1,3-ISOFAGAMINE	[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])N([H])C([H])([H])[C@]([H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]	(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl beta-D-glucopyranoside	BEXVSXHKIARRKH-FYKVHUBJSA-N	InChI=1S/C12H23NO8/c14-3-5-1-13-2-6(8(5)16)20-12-11(19)10(18)9(17)7(4-15)21-12/h5-19H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-/m1/s1		chebi:22798		pdbechem	ISX;	;formula	C12H23NO8
chebi:110229				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC5=CC=NC=C5	ZUFBUKYSNNXFMC-YALMDMJRSA-N	C26H26N4O5	474.509	InChI=1S/C26H26N4O5/c31-15-23-25-21(11-19(34-23)12-24(32)29-13-16-5-8-27-9-6-16)20-10-18(3-4-22(20)35-25)30-26(33)17-2-1-7-28-14-17/h1-10,14,19,21,23,25,31H,11-13,15H2,(H,29,32)(H,30,33)/t19-,21-,23-,25+/m0/s1				lincs	LSM-21678;	;formula	C26H26N4O5
chebi:27283				very long-chain fatty acid		VLCFA	CH2OR	higher fatty acid	VLCFAs	very long-chain fatty acids	OC([*])=O		chebi:35366		formula	CH2OR;	;lipid_maps_instance	LMFA01010025
chebi:133860				a polyunsaturated hydroxylipid		a hydroxy-polyunsaturated fatty acid	O*	HOR	17.007		chebi:131727		formula	HOR
chebi:123979				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		C33H38N6O5	InChI=1S/C33H38N6O5/c1-20-17-39(22(3)19-40)32(42)25-13-9-15-27(34-31(41)28-16-21(2)36-38(28)5)30(25)44-29(20)18-37(4)33(43)35-26-14-8-11-23-10-6-7-12-24(23)26/h6-16,20,22,29,40H,17-19H2,1-5H3,(H,34,41)(H,35,43)/t20-,22-,29+/m0/s1	598.693	MSKWZOLQXMALEK-HUOGWEQVSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO				lincs	LSM-35421;	;formula	C33H38N6O5
chebi:35445				3,3',5,5'-tetrachlorobiphenyl		Clc1cc(Cl)cc(c1)-c1cc(Cl)cc(Cl)c1	3,3',5,5'-tetrachloro-1,1'-biphenyl	1,1'-Biphenyl, 3,3',5,5'-tetrachloro-	3,5,3',5'-tetrachlorobiphenyl	InChI=1S/C12H6Cl4/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8/h1-6H	291.98684	3,3',5,5'-tetrachlorodiphenyl	UTMWFJSRHLYRPY-UHFFFAOYSA-N	3,3',5,5'-tetrachlorobiphenyl	C12H6Cl4		chebi:36720	chebi:23697		beilstein	1964690;	;cas	33284-52-5;	;formula	C12H6Cl4
chebi:48063				(R)-3-hydroxy-L-glutamic acid		LKZIEAUIOCGXBY-FONMRSAGSA-N	C5H9NO5	163.12870	(3R)-3-hydroxy-L-glutamic acid	N[C@@H]([C@H](O)CC(O)=O)C(O)=O	InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2-,4+/m1/s1	(2S,3R)-2-amino-3-hydroxypentanedioic acid (non-preferred name)		chebi:32809		beilstein	1725027;	;formula	C5H9NO5
chebi:7307				N-methylpyrrolidin-2-one		C5H9NO	N-methyl-alpha-pyrrolidone	NMP	N-methyl-alpha-pyrrolidinone	1-methylazacyclopentan-2-one	SECXISVLQFMRJM-UHFFFAOYSA-N	99.13110	InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3	CN1CCCC1=O	N-methyl-gamma-butyrolactam	1-methylpyrrolidin-2-one	1-Methyl-2-pyrrolidinone	N-Methyl-2-pyrrolidinone		chebi:24995	chebi:74223		wikipedia	N-Methyl-2-pyrrolidone;	;beilstein	106420;	;pdbechem	MB3;	;kegg	C11118;	;gmelin	2693;	;formula	C5H9NO;	;cas	872-50-4;	;reaxys	106420;	;pmid	23337464	24446970
chebi:113969				LSM-25401		CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)S(=O)(=O)C3=CC=CC=C3F)C)[C@@H](C)CO	InChI=1S/C24H30FN3O5S/c1-5-8-18-11-19-23(26-12-18)33-21(16(2)13-28(24(19)30)17(3)15-29)14-27(4)34(31,32)22-10-7-6-9-20(22)25/h5-12,16-17,21,29H,13-15H2,1-4H3/t16-,17-,21+/m0/s1	C24H30FN3O5S	491.578	HDXAYIIPFHKWCX-XGHQBKJUSA-N		chebi:35358		lincs	LSM-25401;	;formula	C24H30FN3O5S
chebi:83158				Ala-Eth		L-Ala-L-Eth	L-alanyl-L-ethionine	234.31600	InChI=1S/C9H18N2O3S/c1-3-15-5-4-7(9(13)14)11-8(12)6(2)10/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1	C9H18N2O3S	alanylethionine	AISCZALZKQQQKX-BQBZGAKWSA-N	CCSCC[C@H](NC(=O)[C@H](C)N)C(O)=O	L-alanyl-S-ethyl-L-homocysteine	Ala-Eth dipeptide		chebi:46761		formula	C9H18N2O3S
chebi:118535				N-(cyclopropylmethyl)-2-[(2S,5R,6R)-5-[[(3-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetamide		LHRABQACLPZHAR-BBWFWOEESA-N	379.427	C19H26FN3O4	InChI=1S/C19H26FN3O4/c20-13-2-1-3-14(8-13)22-19(26)23-16-7-6-15(27-17(16)11-24)9-18(25)21-10-12-4-5-12/h1-3,8,12,15-17,24H,4-7,9-11H2,(H,21,25)(H2,22,23,26)/t15-,16+,17-/m0/s1	C1C[C@H]([C@@H](O[C@@H]1CC(=O)NCC2CC2)CO)NC(=O)NC3=CC(=CC=C3)F				lincs	LSM-29984;	;formula	C19H26FN3O4
chebi:100587				LSM-11961		C1CC=C(C1)C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4)CN3C2=O)CO)C(=O)NC5CC6=CC=CC=C6C5	431.528	C26H29N3O3	InChI=1S/C26H29N3O3/c30-14-20-21-13-29-22(10-9-19(26(29)32)15-5-1-2-6-15)24(28-21)23(20)25(31)27-18-11-16-7-3-4-8-17(16)12-18/h3-5,7-10,18,20-21,23-24,28,30H,1-2,6,11-14H2,(H,27,31)/t20-,21-,23+,24+/m0/s1	OCQMLVVPVHYQPL-NEUULRRLSA-N				lincs	LSM-11961;	;formula	C26H29N3O3
chebi:3460				Castelanone		C25H34O9	CC(C)CC(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@@]22[C@H]3[C@@]3(C)[C@H](O)C(=O)C=C(C)[C@@H]3C[C@H]2OC1=O	InChI=1S/C25H34O9/c1-10(2)6-16(27)34-18-17-12(4)19(28)25(31)22-23(5)13(11(3)7-14(26)20(23)29)8-15(33-21(18)30)24(17,22)9-32-25/h7,10,12-13,15,17-20,22,28-29,31H,6,8-9H2,1-5H3/t12-,13+,15-,17-,18-,19-,20-,22-,23-,24+,25+/m1/s1	XYGCQTNZODZWCL-RWTXECNMSA-N	Castelanone	478.533				cas	70424-54-3;	;kegg	C08755;	;knapsack	C00003705;	;formula	C25H34O9
chebi:81367				Cryptogenin		Kryptogenin	C27H42O4	C[C@@H](CO)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	430.62000	InChI=1S/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,28-29H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,25+,26+,27+/m1/s1	GDKGOXUWEBGZBY-WQTURIIHSA-N				cas	468-99-5;	;kegg	C17891;	;formula	C27H42O4
chebi:62841				AP4 hapten		1241.43200	InChI=1S/C57H80N10O17S2/c1-5-32(2)47-55(79)61-40(19-24-86-4)57(81)84-29-45(54(78)63-42(27-36-13-17-38(71)18-14-36)51(75)62-43(52(76)66-47)25-34-9-7-6-8-10-34)65-56(80)48(33(3)69)67-53(77)44(28-68)64-50(74)41(26-35-11-15-37(70)16-12-35)60-46(72)30-83-23-22-82-21-20-59-49(73)39(58)31-85/h6-18,32-33,39-45,47-48,68-71,85H,5,19-31,58H2,1-4H3,(H,59,73)(H,60,72)(H,61,79)(H,62,75)(H,63,78)(H,64,74)(H,65,80)(H,66,76)(H,67,77)/t32-,33+,39-,40-,41-,42-,43-,44-,45-,47-,48-/m0/s1	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](COC(=O)[C@H](CCSC)NC1=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCCOCCNC(=O)[C@@H](N)CS)[C@@H](C)O	JIOPYMJPNUMIJH-ZZGXNYQGSA-N	N-({2-[2-(L-cysteinylamino)ethoxy]ethoxy}acetyl)-L-tyrosyl-L-seryl-N-{(3S,6S,9S,12S,15S)-9-benzyl-6-[(2S)-butan-2-yl]-12-(4-hydroxybenzyl)-3-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl}-L-threoninamide	C57H80N10O17S2		chebi:24533		pmid	21454495	17961824;	;formula	C57H80N10O17S2
chebi:22970				butynediol		butynediols		chebi:73474		formula	
chebi:95621				N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	461.576	YNLPQPKWJFYZTR-FIKGOQFSSA-N	InChI=1S/C23H31N3O5S/c1-15-6-8-18(9-7-15)19-10-20-22(24-11-19)31-21(13-25(4)32(5,29)30)16(2)12-26(23(20)28)17(3)14-27/h6-11,16-17,21,27H,12-14H2,1-5H3/t16-,17-,21-/m0/s1	C23H31N3O5S				lincs	LSM-7000;	;formula	C23H31N3O5S
chebi:49207				(-)-guaia-6,9-diene		1beta,4betaH,5beta-guaia-6,9-diene	RCMUGHFHXFHKNW-BPLDGKMQSA-N	(1R,3aS,8aS)-7-isopropyl-1,4-dimethyl-1,2,3,3a,6,8a-hexahydroazulene	[H][C@]12CC[C@@H](C)[C@@]1([H])C=C(CC=C2C)C(C)C	(1R,3aS,8aS)-1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,6,8a-hexahydroazulene	InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14-,15-/m1/s1	C15H24	204.35106		chebi:49206		beilstein	5499307;	;formula	C15H24
chebi:59220				beta-D-GlcpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp		Neu5Acalpha2-3(GalNAcbeta1-4)Galbeta1-4Glcbeta	C31H52N2O24	N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucose	InChI=1S/C31H52N2O24/c1-8(38)32-15-10(40)3-31(30(49)50,56-25(15)17(42)11(41)4-34)57-26-22(47)29(54-23-13(6-36)51-27(48)21(46)20(23)45)53-14(7-37)24(26)55-28-16(33-9(2)39)19(44)18(43)12(5-35)52-28/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/t10-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,31-/m0/s1	GM2 carbohydrate moiety	beta-D-GlcNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO	CWLQYBRROKYXCE-XMPJNEMZSA-N	GalNAcb1-4(Neu5Aca2-3)Galb1-4Glcb	836.74360	N-acetyl-alpha-neuraminyl-(2->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucose				pmid	10949532	19443021	25568069;	;formula	C31H52N2O24
chebi:93584				5-bromo-4-chloro-2-[[(4-methoxyphenyl)-oxomethyl]amino]benzoic acid		C15H11BrClNO4	COC1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2C(=O)O)Br)Cl	384.609	InChI=1S/C15H11BrClNO4/c1-22-9-4-2-8(3-5-9)14(19)18-13-7-12(17)11(16)6-10(13)15(20)21/h2-7H,1H3,(H,18,19)(H,20,21)	IGPSUWGNHGRNJY-UHFFFAOYSA-N		chebi:22702		lincs	LSM-4033;	;formula	C15H11BrClNO4
chebi:96271				3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		477.558	ZMFVFBQYBHAIKE-VCBZYWHSSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)N=N2)[C@@H](C)CO	InChI=1S/C22H35N7O5/c1-14-9-29(15(2)12-30)20(31)7-6-8-28-10-18(24-26-28)13-33-19(14)11-27(5)22(32)23-21-16(3)25-34-17(21)4/h10,14-15,19,30H,6-9,11-13H2,1-5H3,(H,23,32)/t14-,15+,19+/m1/s1	C22H35N7O5		chebi:24995		lincs	LSM-7650;	;formula	C22H35N7O5
chebi:95338				5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[[(2S,3S,4S)-4-[(3-amino-4,5-dihydroxy-2-oxanyl)methoxymethyl]-3-hydroxy-2-oxolanyl]oxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol		InChI=1S/C23H45N5O12/c24-2-11-18(33)19(34)14(28)22(38-11)39-20-9(26)1-8(25)16(31)21(20)40-23-15(30)7(4-37-23)3-35-6-12-13(27)17(32)10(29)5-36-12/h7-23,29-34H,1-6,24-28H2/t7-,8?,9?,10?,11?,12?,13?,14?,15-,16?,17?,18?,19?,20?,21?,22?,23-/m0/s1	C23H45N5O12	583.631	YMPXSLQTYRYZTE-NLCKFRDNSA-N	C1[C@@H]([C@@H]([C@@H](O1)OC2C(C(CC(C2OC3C(C(C(C(O3)CN)O)O)N)N)N)O)O)COCC4C(C(C(CO4)O)O)N				lincs	LSM-6705;	;formula	C23H45N5O12
chebi:120916				N-[3-(dimethylamino)propyl]-9H-carbazole-3-carboxamide		C18H21N3O	InChI=1S/C18H21N3O/c1-21(2)11-5-10-19-18(22)13-8-9-17-15(12-13)14-6-3-4-7-16(14)20-17/h3-4,6-9,12,20H,5,10-11H2,1-2H3,(H,19,22)	MDEDEXBBJJVJHL-UHFFFAOYSA-N	CN(C)CCCNC(=O)C1=CC2=C(C=C1)NC3=CC=CC=C32	295.380				lincs	LSM-32359;	;formula	C18H21N3O
chebi:101616				LSM-12979		C32H39N5O5	573.684	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C32H39N5O5/c1-19-15-37(20(2)17-38)31(39)30-28(25-13-9-10-14-26(25)36(30)6)24-12-8-7-11-23(24)18-41-27(19)16-35(5)32(40)33-29-21(3)34-42-22(29)4/h7-14,19-20,27,38H,15-18H2,1-6H3,(H,33,40)/t19-,20+,27+/m1/s1	WBCPGODJHKXDGU-JVAFGIKQSA-N		chebi:46867		lincs	LSM-12979;	;formula	C32H39N5O5
chebi:67770				Xestoproxamine B, (rel)-		[H][C@@]12CC\\C=C/CCCCCCN3CC[C@@]4([H])[C@@]([H])(CCCCCCCCCCN(C1)C[C@@]4([H])C2)C3	BYZUJRCVLKUHIW-XIJZRPANSA-N	442.76320	InChI=1S/C30H54N2/c1-3-7-11-15-20-31-22-19-30-28(25-31)18-14-10-6-2-4-8-12-16-21-32-24-27(17-13-9-5-1)23-29(30)26-32/h5,9,27-30H,1-4,6-8,10-26H2/b9-5-/t27-,28-,29+,30-/m0/s1	rel-(12R,13S,23Z,27S,29S)-1,16-Diazatetracyclo[25.3.1.1(12,16).0(13,29)]dotriacont-23-ene	C30H54N2				pmid	21341726;	;formula	C30H54N2
chebi:93924				2-amino-8-bromo-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-6-yl)-3H-purin-6-one		C1C2C(C(C(O2)N3C4=C(C(=O)N=C(N4)N)N=C3Br)O)OP(=O)(O1)O	InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)	424.101	YUFCOOWNNHGGOD-UHFFFAOYSA-N	C10H11BrN5O7P		chebi:19834		lincs	LSM-4503;	;formula	C10H11BrN5O7P
chebi:118910				2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[(3-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-(4-phenylphenyl)acetamide		489.564	COC1=CC=CC(=C1)NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	C28H31N3O5	LTCMWRCKDZHFDM-UODIDJSMSA-N	InChI=1S/C28H31N3O5/c1-35-23-9-5-8-22(16-23)30-28(34)31-25-15-14-24(36-26(25)18-32)17-27(33)29-21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-13,16,24-26,32H,14-15,17-18H2,1H3,(H,29,33)(H2,30,31,34)/t24-,25+,26-/m1/s1				lincs	LSM-30359;	;formula	C28H31N3O5
chebi:89082				PC(20:2(11Z,14Z)/18:1(11Z))		KNNHXKQRTYEWCA-HYYWERRFSA-N	Phosphatidylcholine(20:2n6/18:1n7)	InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,44H,6-13,15,18,21,23-43H2,1-5H3/b16-14-,19-17-,22-20-/t44-/m1/s1	Phosphatidylcholine(38:3)	Phosphatidylcholine(20:2w6/18:1w7)	Phosphatidylcholine(20:2/18:1)	PC aa C38:3	GPCho(20:2n6/18:1n7)	GPCho(20:2w6/18:1w7)	Lecithin	PC(20:2/18:1)	(2-{[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	1-Eicosadienoyl-2-vaccenoyl-sn-glycero-3-phosphocholine	812.152	PC(20:2w6/18:1w7)	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(38:3)	GPCho(20:2/18:1)	PC(20:2n6/18:1n7)	PC(38:3)	C46H86NO8P		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08334;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H86NO8P;	;pmid	24023812
chebi:123379				2-(2,5-dimethylphenoxy)-N-(2-hydroxy-5-methylphenyl)acetamide		285.338	InChI=1S/C17H19NO3/c1-11-5-7-15(19)14(8-11)18-17(20)10-21-16-9-12(2)4-6-13(16)3/h4-9,19H,10H2,1-3H3,(H,18,20)	CC1=CC(=C(C=C1)O)NC(=O)COC2=C(C=CC(=C2)C)C	C17H19NO3	STLMRZYEXUSEDC-UHFFFAOYSA-N		chebi:13248		lincs	LSM-34821;	;formula	C17H19NO3
chebi:63142				beta(1->3)-D-galactopentaose		OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	C30H52O26	InChI=1S/C30H52O26/c31-1-6-11(36)16(41)17(42)27(49-6)54-23-13(38)8(3-33)51-29(19(23)44)56-25-15(40)10(5-35)52-30(21(25)46)55-24-14(39)9(4-34)50-28(20(24)45)53-22-12(37)7(2-32)48-26(47)18(22)43/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27+,28+,29+,30+/m1/s1	beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp	828.71830	UUQINGLDFWYORW-KZYLRUPRSA-N	beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose				formula	C30H52O26
chebi:103297				LSM-14641		CC=CC1=CC=C2[C@@H]3[C@H](CN2C1=O)[C@H]([C@@H](N3C(=O)NC(C)C)C(=O)NCCN4CCCC4)CO	471.593	C25H37N5O4	InChI=1S/C25H37N5O4/c1-4-7-17-8-9-20-21-18(14-29(20)24(17)33)19(15-31)22(30(21)25(34)27-16(2)3)23(32)26-10-13-28-11-5-6-12-28/h4,7-9,16,18-19,21-22,31H,5-6,10-15H2,1-3H3,(H,26,32)(H,27,34)/t18-,19-,21+,22-/m1/s1	PNJNHSHUQBINAQ-KRXUUXHPSA-N		chebi:22475		lincs	LSM-14641;	;formula	C25H37N5O4
chebi:63211				2-hydroxy-dAMP		2-OH-dAMP	2'-deoxy-2-hydroxyadenosine 5'-(dihydrogen phosphate)	C10H14N5O7P	2'-deoxyisoguanosine monophosphate	Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1	347.22120	GEQDRKVFKBSPSW-KVQBGUIXSA-N	2'-deoxy-2-oxo-3-hydroadenosine 5'-(dihydrogen phosphate)	InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1	2-HO-dAMP		chebi:36993		pmid	11756418	10373420;	;formula	C10H14N5O7P
chebi:133011				oxytetracycline zwitterion		InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1	[C@@]12([C@](C(=C3C(C=4C(=CC=CC4[C@@]([C@]3([C@@H]1O)[H])(C)O)O)=O)O)(C(C(C(N)=O)=C([C@H]2[NH+](C)C)[O-])=O)O)[H]	IWVCMVBTMGNXQD-PXOLEDIWSA-N	460.435	oxytetracycline	C22H24N2O9				metacyc	CPD-19255;	;formula	C22H24N2O9
chebi:117214				1-methyl-N-(2-naphthalenyl)-5-benzotriazolecarboxamide		C18H14N4O	CN1C2=C(C=C(C=C2)C(=O)NC3=CC4=CC=CC=C4C=C3)N=N1	InChI=1S/C18H14N4O/c1-22-17-9-7-14(11-16(17)20-21-22)18(23)19-15-8-6-12-4-2-3-5-13(12)10-15/h2-11H,1H3,(H,19,23)	302.331	IKDXYEOTMKMCQM-UHFFFAOYSA-N				lincs	LSM-28663;	;formula	C18H14N4O
chebi:71647				type B lantibiotic		type 2 lantibiotic	type B lantibiotics	type-B lantibiotic	type 2 lantibiotics	type-B lantibiotics		chebi:71644		
chebi:112269				2-(phenylthio)acetic acid [[amino-(4-methylphenyl)methylidene]amino] ester		C16H16N2O2S	CC1=CC=C(C=C1)C(=NOC(=O)CSC2=CC=CC=C2)N	VBFTXXHPIFTWFK-UHFFFAOYSA-N	300.377	InChI=1S/C16H16N2O2S/c1-12-7-9-13(10-8-12)16(17)18-20-15(19)11-21-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H2,17,18)		chebi:35683		lincs	LSM-23681;	;formula	C16H16N2O2S
chebi:86116				(25R)-3beta,4beta-dihydroxycholest-5-en-26-oate(1-)		C27H43O4	(3beta,4beta,25R)-3,4-dihydroxycholest-5-en-26-oate	InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)19-10-11-20-18-8-9-22-24(29)23(28)13-15-27(22,4)21(18)12-14-26(19,20)3/h9,16-21,23-24,28-29H,5-8,10-15H2,1-4H3,(H,30,31)/p-1/t16-,17-,18+,19-,20+,21+,23+,24-,26-,27-/m1/s1	431.62850	YKGKKDOYGJEANO-ZOQSZFPJSA-M	(25R)-3beta,4beta-dihydroxycholest-5-en-26-oate	C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C		chebi:50160		pmid	12077124;	;formula	C27H43O4
chebi:67826				taraxerone		DBCAVZSSFGIHQZ-YLAYQGCQSA-N	[H][C@@]12CC[C@@]3(C)C4=CC[C@@]5(C)CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2(C)C	424.70150	C30H48O	D-Friedoolean-14-en-3-one	InChI=1S/C30H48O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3/t20-,22+,23+,27-,28-,29-,30+/m0/s1				cas	514-07-8;	;pmid	21438586;	;formula	C30H48O
chebi:35200				heptacyanovanadate(4-)		heptacyanidovanadate(III)	InChI=1S/7CN.V/c7*1-2;/q;;;;;;;-4	MYOSXCPNGCLUGD-UHFFFAOYSA-N	N#C[V-4](C#N)(C#N)(C#N)(C#N)(C#N)C#N	233.06358	C7N7V	[V(CN)7](4-)	heptacyanidovanadate(4-)				molbase	73;	;formula	C7N7V
chebi:84410				sphingoid base(1+)		C3H9NO2R	91.10850	2-amino-1,3-dihydroxysphingoid base(1+)	a sphingoid base	[NH3+][C@@H](CO)[C@H](O)[*]				formula	C3H9NO2R
chebi:71876				phosphatidylethanolamine O-44:1 zwitterion		C49H98NO7P	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	PE(O-44:1)	phosphatidylethanolamine(O-44:1)	844.2787	PE O-44:1		chebi:68488		formula	C49H98NO7P
chebi:118323				4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]benzenesulfonamide		PZEUIISKRRGKSB-YMPZKCBVSA-N	C1C[C@H]([C@H](O[C@H]1CC(=O)N2CCN(CC2)C3=CC=CC=C3)CO)NS(=O)(=O)C4=CC=C(C=C4)F	C24H30FN3O5S	491.578	InChI=1S/C24H30FN3O5S/c25-18-6-9-21(10-7-18)34(31,32)26-22-11-8-20(33-23(22)17-29)16-24(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-7,9-10,20,22-23,26,29H,8,11-17H2/t20-,22-,23-/m1/s1				lincs	LSM-29772;	;formula	C24H30FN3O5S
chebi:87682				(2E)-hex-2-en-1-yl propanoate		(2E)-hex-2-en-1-yl propanoate	O(C/C=C/CCC)C(=O)CC	LPWKTEHEFDVAQS-VOTSOKGWSA-N	InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h6-7H,3-5,8H2,1-2H3/b7-6+	C9H16O2	trans-2-hexenyl propionate	156.222		chebi:36243		cas	53398-80-4;	;reaxys	4243006;	;formula	C9H16O2
chebi:51818				ATTO 565 para-isomer		611.03862	C31H31ClN2O9	YIXZUOWWYKISPQ-UHFFFAOYSA-N	ATTO 565 free 2,5-dicarboxylic acid	InChI=1S/C31H30N2O5.ClHO4/c1-3-32-11-5-7-18-13-23-27(16-25(18)32)38-28-17-26-19(8-6-12-33(26)4-2)14-24(28)29(23)22-15-20(30(34)35)9-10-21(22)31(36)37;2-1(3,4)5/h9-10,13-17H,3-8,11-12H2,1-2H3,(H-,34,35,36,37);(H,2,3,4,5)	[O-]Cl(=O)(=O)=O.CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3cc(ccc3C(O)=O)C(O)=O)cc12	6-(2,5-dicarboxyphenyl)-1,11-diethyl-3,4,8,9,10,11-hexahydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium perchlorate		chebi:51819		formula	C31H31ClN2O9
chebi:51350				cloxacillin(1-)		LQOLIRLGBULYKD-JKIFEVAISA-M	2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylate	434.87300	InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/p-1/t13-,14+,17-/m1/s1	C19H17ClN3O5S	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O		chebi:51356		beilstein	5406065;	;formula	C19H17ClN3O5S
chebi:98633				1-[(2R,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2-methoxyphenyl)urea		InChI=1S/C22H29N3O6S/c1-30-20-10-6-5-9-18(20)24-22(27)25-19-12-11-16(31-21(19)15-26)13-14-23-32(28,29)17-7-3-2-4-8-17/h2-10,16,19,21,23,26H,11-15H2,1H3,(H2,24,25,27)/t16-,19-,21+/m1/s1	C22H29N3O6S	COC1=CC=CC=C1NC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3	463.549	XDPGLRIFEVLTPI-BSIFCXSSSA-N				lincs	LSM-10012;	;formula	C22H29N3O6S
chebi:58500				7,8-diaminononanoate cation		7,8-diammoniononanoate	189.27520	7,8-diaminononanoate	InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p+1	CC([NH3+])C([NH3+])CCCCCC([O-])=O	C9H21N2O2	KCEGBPIYGIWCDH-UHFFFAOYSA-O				formula	C9H21N2O2
chebi:17645		chebi:20303	chebi:1777		4-acetamidobutanoic acid		4-acetamidobutanoic acid	InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)	UZTFMUBKZQVKLK-UHFFFAOYSA-N	145.15648	4-Acetamidobutyric acid	N-Acetyl-4-aminobutanoic acid	4-(acetylamino)butanoic acid	C6H11NO3	N-Acetyl-4-aminobutyric acid	N4-Acetylaminobutanoic acid	CC(=O)NCCCC(O)=O		chebi:51569	chebi:25384		kegg	C02946;	;hmdb	HMDB03681;	;formula	C6H11NO3;	;cas	3025-96-5;	;pmid	22770225;	;reaxys	1762288
chebi:96515				4-[[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	C30H36N2O6S	VHCZRFPKNWPULV-PFPZSTESSA-N	552.684	InChI=1S/C30H36N2O6S/c1-20-7-5-6-8-26(20)25-13-14-29-27(15-25)38-28(21(2)16-32(22(3)19-33)39(29,36)37)18-31(4)17-23-9-11-24(12-10-23)30(34)35/h5-15,21-22,28,33H,16-19H2,1-4H3,(H,34,35)/t21-,22+,28+/m0/s1		chebi:22723		lincs	LSM-7894;	;formula	C30H36N2O6S
chebi:97501				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyridin-4-ylethyl)acetamide		QCHQNBIYSRQADD-YCAMKHIRSA-N	InChI=1S/C26H32F3N3O4/c27-26(28,29)20-3-1-2-19(12-20)14-32-15-21(33)16-35-17-24-23(32)5-4-22(36-24)13-25(34)31-11-8-18-6-9-30-10-7-18/h1-3,6-7,9-10,12,21-24,33H,4-5,8,11,13-17H2,(H,31,34)/t21-,22-,23-,24+/m1/s1	C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC(=CC=C3)C(F)(F)F)O)O[C@H]1CC(=O)NCCC4=CC=NC=C4	507.546	C26H32F3N3O4				lincs	LSM-8880;	;formula	C26H32F3N3O4
chebi:38493				N'-(3-hydroxyphenyl)-N,N-dimethylformamidine		N(2)-(3-hydroxyphenyl)-N(1),N(1)-dimethylmethanimidamide	CN(C)C=Nc1cccc(O)c1	RKXRPBBZGFLVTF-UHFFFAOYSA-N	N'-(3-hydroxyphenyl)-N,N-dimethylformimidamide	164.20446	InChI=1S/C9H12N2O/c1-11(2)7-10-8-4-3-5-9(12)6-8/h3-7,12H,1-2H3	C9H12N2O	N(2)-(3-hydroxyphenyl)-N(1),N(1)-dimethylformamidine	N'-(3-hydroxyphenyl)-N,N-dimethylmethanimidamide		chebi:51917		cas	25635-97-6;	;beilstein	1935349;	;formula	C9H12N2O
chebi:15511		chebi:12881	chebi:24033	chebi:5047		trans-feruloyl-CoA		GBXZVJQQDAJGSO-NBXNMEGSSA-N	trans-feruloyl-coenzyme A	trans-feruloyl-CoA	trans-4-hydroxy-3-methoxycinnamoyl-CoA	feruloyl-CoA	InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/b7-5+/t20-,24-,25-,26+,30-/m1/s1	trans-4-hydroxy-3-methoxycinnamoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	COc1cc(\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)ccc1O	trans-Feruloyl-CoA	C31H44N7O19P3S	943.70300		chebi:14261		kegg	C00406;	;knapsack	C00007264;	;pmid	16666570;	;formula	C31H44N7O19P3S
chebi:101483				LSM-12846		InChI=1S/C26H36N2O3/c1-5-14-27(4)16-25-19(2)15-28(20(3)17-29)26(30)24-13-9-8-12-23(24)22-11-7-6-10-21(22)18-31-25/h6-13,19-20,25,29H,5,14-18H2,1-4H3/t19-,20+,25-/m1/s1	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO1)[C@@H](C)CO)C	424.577	C26H36N2O3	ZBAWZCZLBCSXDL-OHUGHZGNSA-N				lincs	LSM-12846;	;formula	C26H36N2O3
chebi:68425				[beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->2)]2-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->4)-[alpha-D-GalN-(1->2)]-[alpha-D-Glc-(1->3)]-beta-D-Man-(1->4)-[beta-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo		4,6-dideoxy-4-formamido-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucosyl-(1->2)-4,6-dideoxy-4-formamido-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucosyl-(1->2)-4,6-dideoxy-4-formamido-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucosyl-(1->4)-[2-deoxy-2-amino-alpha-D-galactosyl-(1->2)]-[alpha-D-glucosyl-(1->3)]-beta-D-mannosyl-(1->4)-[beta-D-glucosyl-(1->2)]-alpha-D-mannosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulosonic acid	InChI=1S/C131H209N19O86/c1-26-49(139-23-157)68(178)79(189)123(202-26)222-93-74(184)55(145-35(10)163)117(232-103(93)110(136)196)219-90-72(182)53(143-33(8)161)115(230-100(90)107(133)193)217-88-59(149-39(14)167)121(206-30(5)62(88)172)225-96-69(179)50(140-24-158)28(3)204-127(96)224-95-76(186)57(147-37(12)165)119(234-105(95)112(138)198)221-92-73(183)54(144-34(9)162)116(231-102(92)109(135)195)218-89-60(150-40(15)168)122(207-31(6)63(89)173)226-97-70(180)51(141-25-159)27(2)203-126(97)223-94-75(185)56(146-36(11)164)118(233-104(94)111(137)197)220-91-71(181)52(142-32(7)160)114(229-101(91)108(134)194)216-87-58(148-38(13)166)120(205-29(4)61(87)171)215-86-47(22-156)212-129(106(235-113-48(132)67(177)64(174)43(18-152)208-113)99(86)228-125-81(191)78(188)66(176)45(20-154)210-125)214-85-46(21-155)211-128(98(82(85)192)227-124-80(190)77(187)65(175)44(19-153)209-124)213-83-41(169)16-131(201,130(199)200)236-84(83)42(170)17-151/h23-31,41-106,113-129,151-156,169-192,201H,16-22,132H2,1-15H3,(H2,133,193)(H2,134,194)(H2,135,195)(H2,136,196)(H2,137,197)(H2,138,198)(H,139,157)(H,140,158)(H,141,159)(H,142,160)(H,143,161)(H,144,162)(H,145,163)(H,146,164)(H,147,165)(H,148,166)(H,149,167)(H,150,168)(H,199,200)/t26-,27-,28-,29-,30-,31-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64+,65-,66-,67-,68+,69+,70+,71-,72-,73-,74-,75-,76-,77+,78+,79-,80-,81-,82+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98+,99+,100+,101+,102+,103+,104+,105+,106+,113-,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125-,126+,127+,128-,129+,131-/m1/s1	beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN-(1->3)-beta-D-QuipNAc-(1->2)-beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN-(1->3)-beta-D-QuipNAc-(1->2)-beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN-(1->3)-beta-D-QuipNAc-(1->4)-[alpha-D-GalpN-(1->2)]-[alpha-D-Glcp-(1->3)]-beta-D-Manp-(1->4)-[beta-D-Glcp-(1->2)]-alpha-D-Manp-(1->5)-alpha-Kdo	3426.13690	4,6-dideoxy-4-formamido-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranuronamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranuronamidyl-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucopyranosyl-(1->2)-4,6-dideoxy-4-formamido-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranuronamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranuronamidyl-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucopyranosyl-(1->2)-4,6-dideoxy-4-formamido-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranuronamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranuronamidyl-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucopyranosyl-(1->4)-[2-deoxy-2-amino-alpha-D-galactopyranosyl-(1->2)]-[alpha-D-glucopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	BYTVOJCHOXXLEY-MVUUXIDISA-N	C131H209N19O86	[H]C(=O)N[C@@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]4[C@H](O)[C@@H](C)O[C@@H](O[C@@H]5[C@@H](O)[C@H](NC([H])=O)[C@@H](C)O[C@H]5O[C@@H]5[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]6[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]7[C@H](O)[C@@H](C)O[C@@H](O[C@@H]8[C@@H](O)[C@H](NC([H])=O)[C@@H](C)O[C@H]8O[C@@H]8[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]9[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]%10[C@H](O)[C@@H](C)O[C@@H](O[C@@H]%11[C@@H](CO)O[C@@H](O[C@H]%12[C@H](O)[C@H](O[C@@H]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%13O)[C@H](O[C@@H]%12CO)O[C@@H]%12[C@H](O)C[C@@](O)(O[C@]%12([H])[C@H](O)CO)C(O)=O)[C@@H](O[C@H]%12O[C@H](CO)[C@H](O)[C@H](O)[C@H]%12N)[C@H]%11O[C@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@@H]%10NC(C)=O)O[C@@H]9C(N)=O)O[C@@H]8C(N)=O)[C@@H]7NC(C)=O)O[C@@H]6C(N)=O)O[C@@H]5C(N)=O)[C@@H]4NC(C)=O)O[C@@H]3C(N)=O)O[C@@H]2C(N)=O)[C@H](O)[C@H]1O				pmid	22486311;	;formula	C131H209N19O86
chebi:86353				2-deoxy-D-ribonate		2-deoxy-D-erythro-pentonate	C5H9O5	InChI=1S/C5H10O5/c6-2-4(8)3(7)1-5(9)10/h3-4,6-8H,1-2H2,(H,9,10)/p-1/t3-,4+/m0/s1	VBUWJOHKCBQXNU-IUYQGCFVSA-M	OC[C@@H](O)[C@@H](O)CC([O-])=O	149.12250		chebi:33869		formula	C5H9O5
chebi:38813				benzoximate		(3-chloro-2,6-dimethoxyphenyl)(ethoxyimino)methyl benzoate	363.79196	ethyl O-benzoyl 3-chloro-2,6-dimethoxy-benzohydroximate	C18H18ClNO5	CCON=C(OC(=O)c1ccccc1)c1c(OC)ccc(Cl)c1OC	3-chloro-alpha-ethoxyimino-2,6-dimethoxybenzyl benzoate	BZMIHNKNQJJVRO-UHFFFAOYSA-N	benzoic 3-chloro-N-ethoxy-2,6-dimethoxybenzimidic anhydride	InChI=1S/C18H18ClNO5/c1-4-24-20-17(25-18(21)12-8-6-5-7-9-12)15-14(22-2)11-10-13(19)16(15)23-3/h5-11H,4H2,1-3H3	benzoximate		chebi:35618		beilstein	2783319;	;cas	29104-30-1;	;kegg	C19021;	;formula	C18H18ClNO5
chebi:15987		chebi:15267	chebi:11095	chebi:27152	chebi:9749		trithionate(2-)		[S3O6](2-)	(O3S.S.SO3)2-	192.19440	KRURGYOKPVLRHQ-UHFFFAOYSA-L	Trithionate	O6S3	[O-]S(=O)(=O)SS([O-])(=O)=O	InChI=1S/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2	[O3SSSO3](2-)	Trithionat	trithionate	2,2,4,4-tetraoxido-1,5-dioxy-2,3,4-trisulfy-[5]catenate(2-)				cas	15579-17-6;	;kegg	C01861;	;gmelin	142337;	;formula	O6S3
chebi:4922				Eupachloroxin		InChI=1S/C20H25ClO8/c1-5-8(2)16(23)27-10-6-19(25,7-21)13-12(22)15-18(4,29-15)20(13,26)14-11(10)9(3)17(24)28-14/h5,10-15,22,25-26H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19+,20-/m1/s1	C\\C=C(\\C)C(=O)O[C@@H]1C[C@](O)(CCl)[C@@H]2[C@H](O)[C@H]3O[C@@]3(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12	428.861	C20H25ClO8	Eupachloroxin	ZKXZLEVGQXDZEP-ZDHOEGKISA-N		chebi:37667		cas	20071-52-7;	;kegg	C09425;	;knapsack	C00003265;	;formula	C20H25ClO8
chebi:95829				2-fluoro-N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		563.664	C26H30FN3O6S2	InChI=1S/C26H30FN3O6S2/c1-18-15-30(19(2)17-31)38(34,35)26-9-8-21(20-10-12-28-13-11-20)14-23(26)36-24(18)16-29(3)37(32,33)25-7-5-4-6-22(25)27/h4-14,18-19,24,31H,15-17H2,1-3H3/t18-,19-,24-/m1/s1	QHDFXKNEEFSYRF-KHCICDEESA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@H](C)CO				lincs	LSM-7208;	;formula	C26H30FN3O6S2
chebi:65043				6'''-hydroxyneomycin C		LJQMKWFPBUGQOO-VZXHOKRSSA-N	NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1	615.62850	C23H45N5O14	6'''-Deamino-6'''-hydroxyneomycin C	(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside				kegg	C17588;	;reaxys	19612305;	;formula	C23H45N5O14;	;pmid	18311744
chebi:53691				amidotrizoic acid		Urografin acid	Diatrizoic acid	Acidum amidotrizoicum	amidotrizoic acid (anhydrous)	613.91360	3,5-diacetamido-2,4,6-triiodobenzoic acid	CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I	Diatrizoesaure	Acide amidotrizoique	Diatrizoate	Acidum diacetylaminotrijodbenzoicum	Urogranoic acid	C11H9I3N2O4	3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid	InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)	Amidotrizoate	Methalamic acid	Triombrin	diatrizoic acid (anhydrous)	YVPYQUNUQOZFHG-UHFFFAOYSA-N	2,4,6-Triiodo-3,5-diacetamidobenzoic acid		chebi:22160	chebi:22723		wikipedia	Diatrizoic_acid;	;beilstein	2225144;	;kegg	D02240;	;hmdb	HMDB14416;	;formula	C11H9I3N2O4;	;cas	117-96-4;	;drugbank	DB00271;	;pmid	7756847	24662206	1910999	1742128	15206581;	;reaxys	2225144
chebi:74524				5-oxotetrahydrofuran-2-carboxylic acid		alpha-hydroxyglutaric acid gamma-lactone	5-oxotetrahydrofuran-2-carboxylic acid	2-hydroxyglutaric acid gamma-lactone	OC(=O)C1CCC(=O)O1	InChI=1S/C5H6O4/c6-4-2-1-3(9-4)5(7)8/h3H,1-2H2,(H,7,8)	130.09870	QVADRSWDTZDDGR-UHFFFAOYSA-N	C5H6O4		chebi:37581	chebi:25384		reaxys	123519;	;formula	C5H6O4
chebi:72856				5-HETrE		5-hydroxy-6E,8Z,11Z-icosatrienoic acid	(6E,8Z,11Z)-5-hydroxyeicosa-6,8,11-trienoic acid	C20H34O3	(6E,8Z,11Z)-5-hydroxyicosa-6,8,11-trienoic acid	5-hydroxy-6E,8Z,11Z-eicosatrienoic acid	322.48220	CCCCCCCC\\C=C/C\\C=C/C=C/C(O)CCCC(O)=O	InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+	LSADDRSUZRRBAN-SRMUOKRHSA-N		chebi:72793		formula	C20H34O3
chebi:85751				triacylglycerol 56:5		TG(56:5)	C59H104O6	[*]C(=O)OCC(COC([*])=O)OC([*])=O	TAG(56:5)	909.4535		chebi:17855		formula	C59H104O6
chebi:100191				N-[(4S,7R,8S)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		497.584	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3	JFYAEFCKASRCBE-YDIMBITNSA-N	C27H35N3O6	InChI=1S/C27H35N3O6/c1-18-14-30(26(32)20-9-7-6-8-10-20)19(2)16-36-23-12-11-21(28-25(31)17-34-4)13-22(23)27(33)29(3)15-24(18)35-5/h6-13,18-19,24H,14-17H2,1-5H3,(H,28,31)/t18-,19+,24-/m1/s1		chebi:24995		lincs	LSM-11568;	;formula	C27H35N3O6
chebi:16886		chebi:1021	chebi:11524	chebi:19473		2-aminomuconic acid		2-aminomuconic acid	2-Aminomuconic acid	C6H7NO4	2-Aminomuconate	ZRHONLCTYUYMIQ-TZFCGSKZSA-N	2-aminohexa-2,4-dienedioic acid	o-Aminomuconate	157.12412	N\\C(=C/C=C/C(O)=O)C(O)=O	InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/b3-1+,4-2-		chebi:83925		kegg	C02220;	;knapsack	C00007493;	;formula	C6H7NO4
chebi:16011		chebi:11574	chebi:1093	chebi:19574		2-ethylhexan-1-ol		130.22792	2-Ethylhexan-1-ol	CCCCC(CC)CO	YIWUKEYIRIRTPP-UHFFFAOYSA-N	2-ethyl-1-hexanol	C8H18O	2-Ethyl-1-hexanol	2-ethylhexan-1-ol	InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3		chebi:15734		wikipedia	2-Ethylhexanol;	;kegg	C02498;	;hmdb	HMDB31231;	;formula	C8H18O;	;cas	104-76-7;	;pmid	22520499	24529788	24716585;	;reaxys	1719280
chebi:35516				cholestane		InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21?,22+,23-,24+,25+,26+,27-/m1/s1	C27H48	cholestane	372.67002	XIIAYQZJNBULGD-LDHZKLTISA-N	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C				beilstein	5334741;	;cas	14982-53-7;	;wikipedia	Cholestane;	;formula	C27H48;	;lipid_maps_instance	LMST01010000
chebi:97088				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		InChI=1S/C23H35N3O5/c1-15-12-24-16(2)14-31-20-11-18(25-22(27)17-7-9-30-10-8-17)5-6-19(20)23(28)26(3)13-21(15)29-4/h5-6,11,15-17,21,24H,7-10,12-14H2,1-4H3,(H,25,27)/t15-,16-,21+/m0/s1	C23H35N3O5	BIFUFKYMXIZDEA-CKJXQJPGSA-N	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C	433.542		chebi:24995		lincs	LSM-8467;	;formula	C23H35N3O5
chebi:103378				N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	610.785	InChI=1S/C34H50N4O6/c1-23(2)35-34(42)36-28-15-16-30-29(19-28)33(41)38(25(4)22-39)20-24(3)31(43-17-11-10-12-26(5)44-30)21-37(6)32(40)18-27-13-8-7-9-14-27/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H2,35,36,42)/t24-,25+,26-,31-/m1/s1	C34H50N4O6	IEZOTXDZAGKSTL-FVCFNFBRSA-N		chebi:24995		lincs	LSM-14722;	;formula	C34H50N4O6
chebi:105888				N'-(5,7-dibromo-2-oxo-3-indolyl)-2-ethyl-4-quinolinecarbohydrazide		C20H14Br2N4O2	CCC1=NC2=CC=CC=C2C(=C1)C(=O)NNC3=C4C=C(C=C(C4=NC3=O)Br)Br	DRRYMBQDNWOHIS-UHFFFAOYSA-N	InChI=1S/C20H14Br2N4O2/c1-2-11-9-13(12-5-3-4-6-16(12)23-11)19(27)26-25-18-14-7-10(21)8-15(22)17(14)24-20(18)28/h3-9H,2H2,1H3,(H,26,27)(H,24,25,28)	502.159				lincs	LSM-17249;	;formula	C20H14Br2N4O2
chebi:68660				FR901469		LTLDDYQPSWDOBJ-UNEDFBIISA-N	C71H116N14O23	CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN)C(=O)O1	1533.76070	InChI=1S/C71H116N14O23/c1-9-10-11-12-13-14-15-16-17-18-19-21-45-32-52(95)78-55(38(5)86)65(101)75-37(4)61(97)77-47(30-42-23-25-43(90)26-24-42)62(98)80-54(36(2)3)69(105)85-35-44(91)31-48(85)63(99)81-57(40(7)88)67(103)82-58(41(8)89)70(106)84-29-27-49(92)60(84)68(104)83-59(50(93)33-51(73)94)64(100)74-34-53(96)79-56(39(6)87)66(102)76-46(22-20-28-72)71(107)108-45/h23-26,36-41,44-50,54-60,86-93H,9-22,27-35,72H2,1-8H3,(H2,73,94)(H,74,100)(H,75,101)(H,76,102)(H,77,97)(H,78,95)(H,79,96)(H,80,98)(H,81,99)(H,82,103)(H,83,104)/t37-,38-,39-,40-,41-,44-,45-,46+,47+,48+,49+,50-,54+,55-,56-,57-,58+,59+,60+/m1/s1	3-[(2R,6S,9S,12R,15R,19R,22S,25R,31S,33aS,34S,39S,42R,44aS)-22-(3-aminopropyl)-2,34-dihydroxy-9-(4-hydroxybenzyl)-15,25,39,42-tetrakis[(1R)-1-hydroxyethyl]-12-methyl-5,8,11,14,17,21,24,27,30,33,38,41,44-tridecaoxo-6-(propan-2-yl)-19-tridecyltetracontahydro-1H,5H,21H-dipyrrolo[2,1-:o2',1'-x][1,4,7,10,13,16,19,22,25,28,31,34,37]oxadodecaazacyclotetracontin-22-yl]propan-1-aminium		chebi:35213		cas	174778-71-3;	;reaxys	8756051;	;formula	C71H116N14O23;	;pmid	11459644	11099224	11229752	11560378	11099225
chebi:123993				N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		InChI=1S/C29H39N3O4/c1-20-16-32(21(2)19-33)29(35)15-24-14-25(30-28(34)13-22-7-5-4-6-8-22)11-12-26(24)36-27(20)18-31(3)17-23-9-10-23/h4-8,11-12,14,20-21,23,27,33H,9-10,13,15-19H2,1-3H3,(H,30,34)/t20-,21-,27+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	OSDYIDHMEFCWIS-GNMOFYLKSA-N	C29H39N3O4	493.639		chebi:22160		lincs	LSM-35435;	;formula	C29H39N3O4
chebi:27393		chebi:20230	chebi:1705		3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA		SEBZZAWTQNNGPK-ZAVIOYSRSA-N	[H][C@@](C)(CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C	InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA	C48H78N7O19P3S	1182.15500		chebi:52135		kegg	C05447;	;formula	C48H78N7O19P3S
chebi:97037				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid (phenylmethyl) ester		473.566	C24H35N5O5	InChI=1S/C24H35N5O5/c1-18-12-29(19(2)15-30)23(31)10-7-11-28-13-21(25-26-28)17-33-22(18)14-27(3)24(32)34-16-20-8-5-4-6-9-20/h4-6,8-9,13,18-19,22,30H,7,10-12,14-17H2,1-3H3/t18-,19+,22+/m1/s1	STPKXVJXGDPGFM-DXIQSLLYSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OCC3=CC=CC=C3)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8416;	;formula	C24H35N5O5
chebi:127507				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C36H45F3N4O5	InChI=1S/C36H45F3N4O5/c1-24-20-43(25(2)23-44)35(46)31-19-30(41-34(45)28-14-16-40-17-15-28)12-13-32(31)48-26(3)7-5-6-18-47-33(24)22-42(4)21-27-8-10-29(11-9-27)36(37,38)39/h8-17,19,24-26,33,44H,5-7,18,20-23H2,1-4H3,(H,41,45)/t24-,25+,26-,33+/m0/s1	670.763	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	ULSHRNFHFOMVNH-FMALNZMYSA-N		chebi:24995		lincs	LSM-39065;	;formula	C36H45F3N4O5
chebi:114774				N-(1-adamantyl)-4-(1,3-benzodioxol-5-yl)-4-hydroxy-1-piperidinecarboxamide		C23H30N2O4	C1CN(CCC1(C2=CC3=C(C=C2)OCO3)O)C(=O)NC45CC6CC(C4)CC(C6)C5	GDRFYXHETWABFZ-UHFFFAOYSA-N	398.496	InChI=1S/C23H30N2O4/c26-21(24-22-11-15-7-16(12-22)9-17(8-15)13-22)25-5-3-23(27,4-6-25)18-1-2-19-20(10-18)29-14-28-19/h1-2,10,15-17,27H,3-9,11-14H2,(H,24,26)				lincs	LSM-26237;	;formula	C23H30N2O4
chebi:79824				2alpha,3alpha-(Difluoromethylene)-5alpha-androstan-17beta-ol acetate		366.48510	C22H32F2O2	BRZLCOPFROJRBE-WMFBMNODSA-N	InChI=1S/C22H32F2O2/c1-12(25)26-19-7-6-15-14-5-4-13-10-17-18(22(17,23)24)11-21(13,3)16(14)8-9-20(15,19)2/h13-19H,4-11H2,1-3H3/t13-,14-,15-,16-,17-,18+,19-,20-,21-/m0/s1	CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]5[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)C5(F)F				kegg	C15322;	;formula	C22H32F2O2
chebi:116461				acetic acid [4-[oxo-(2-phenylethylamino)methyl]phenyl] ester		C17H17NO3	DTEQKVYORJRXBL-UHFFFAOYSA-N	CC(=O)OC1=CC=C(C=C1)C(=O)NCCC2=CC=CC=C2	InChI=1S/C17H17NO3/c1-13(19)21-16-9-7-15(8-10-16)17(20)18-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,20)	283.322		chebi:36054		lincs	LSM-27915;	;formula	C17H17NO3
chebi:61808				beta-D-mannosyl C32-phosphomycoketide		1-O-(hydroxy{[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl)-beta-D-mannopyranose	C38H77O9P	(4S,8S,12S,16S,20S-pentamethylheptacosanyl)-beta-D-mannosyl phosphate	CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	C32 mannosyl MPM	C32 mannosyl beta-1 PM	MPM C32	BWDAWKXFHWFXEQ-RIEBCBCMSA-N	InChI=1S/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/t29-,30-,31-,32-,33-,34+,35+,36-,37-,38-/m0/s1	Mannosyl-1beta-phosphomycoketide C32	708.98630		chebi:59413		pdb	3OV6;	;pmid	23530121	21167756;	;formula	C38H77O9P;	;lipid_maps_instance	LMPK01000057
chebi:112701				4-ethyl-3-[2-(4-methylphenyl)-4-quinolinyl]-1H-1,2,4-triazole-5-thione		InChI=1S/C20H18N4S/c1-3-24-19(22-23-20(24)25)16-12-18(14-10-8-13(2)9-11-14)21-17-7-5-4-6-15(16)17/h4-12H,3H2,1-2H3,(H,23,25)	DCJXKVOVXLZDTP-UHFFFAOYSA-N	346.451	C20H18N4S	CCN1C(=NNC1=S)C2=CC(=NC3=CC=CC=C32)C4=CC=C(C=C4)C				lincs	LSM-24111;	;formula	C20H18N4S
chebi:111571				1-cyclohexyl-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		InChI=1S/C23H36N4O4/c1-15-13-27(16(2)14-28)22(29)18-10-7-11-19(21(18)31-20(15)12-24-3)26-23(30)25-17-8-5-4-6-9-17/h7,10-11,15-17,20,24,28H,4-6,8-9,12-14H2,1-3H3,(H2,25,26,30)/t15-,16+,20+/m0/s1	HFFGMDRCIAVIES-RZQQEMMASA-N	432.557	C23H36N4O4	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CNC)[C@H](C)CO		chebi:35618		lincs	LSM-22985;	;formula	C23H36N4O4
chebi:108199				2-hydroxybenzoic acid [2-[[(1-methyl-2-pyrrolyl)-oxomethyl]amino]-2-oxoethyl] ester		C15H14N2O5	FYKKUFZSXSJFQW-UHFFFAOYSA-N	302.283	InChI=1S/C15H14N2O5/c1-17-8-4-6-11(17)14(20)16-13(19)9-22-15(21)10-5-2-3-7-12(10)18/h2-8,18H,9H2,1H3,(H,16,19,20)	CN1C=CC=C1C(=O)NC(=O)COC(=O)C2=CC=CC=C2O		chebi:36054		lincs	LSM-19576;	;formula	C15H14N2O5
chebi:29231				hypoiodous acid		InChI=1S/HIO/c1-2/h2H	OI	143.91181	hydroxidoiodine	iodanol	GEOVEUCEIQCBKH-UHFFFAOYSA-N	hypoiodige Saeure	hypoiodous acid	[IOH]	HIO	HOI				cas	14332-21-9;	;gmelin	1173;	;formula	HIO
chebi:120827				2-[[2-(1-benzotriazolyl)-1-oxoethyl]-propan-2-ylamino]-2-(2,5-dimethoxyphenyl)-N-(2-furanylmethyl)acetamide		XTLVJEYOBABROX-UHFFFAOYSA-N	491.540	CC(C)N(C(C1=C(C=CC(=C1)OC)OC)C(=O)NCC2=CC=CO2)C(=O)CN3C4=CC=CC=C4N=N3	C26H29N5O5	InChI=1S/C26H29N5O5/c1-17(2)31(24(32)16-30-22-10-6-5-9-21(22)28-29-30)25(26(33)27-15-19-8-7-13-36-19)20-14-18(34-3)11-12-23(20)35-4/h5-14,17,25H,15-16H2,1-4H3,(H,27,33)				lincs	LSM-32270;	;formula	C26H29N5O5
chebi:123841				N-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CC4	C32H46N4O5	YDCDOYMHDVYTIM-PUMORYBASA-N	InChI=1S/C32H46N4O5/c1-22-18-36(23(2)21-37)32(39)28-17-27(34-31(38)26-12-14-33-15-13-26)10-11-29(28)41-24(3)7-5-6-16-40-30(22)20-35(4)19-25-8-9-25/h10-15,17,22-25,30,37H,5-9,16,18-21H2,1-4H3,(H,34,38)/t22-,23+,24-,30-/m0/s1	566.733		chebi:24995		lincs	LSM-35283;	;formula	C32H46N4O5
chebi:31387				cetrorelix acetate		1491.09000	CC(O)=O.CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O	cetrorelix acetate	C72H96ClN17O16	N-acetyl-3-(naphthalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-L-tyrosyl-N(5)-carbamoyl-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide acetate	InChI=1S/C70H92ClN17O14.C2H4O2/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44;1-2(3)4/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102);1H3,(H,3,4)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+;/m1./s1	KFEFLCOCAHJBEA-ANRVCLKPSA-N		chebi:25676		beilstein	10056468;	;drugbank	DB00050;	;kegg	D01685;	;formula	C72H96ClN17O16;	;cas	145672-81-7
chebi:5373				Glaucine		Glaucine	InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/t15-/m0/s1	C21H25NO4	355.428	RUZIUYOSRDWYQF-HNNXBMFYSA-N	COc1cc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(-c2cc1OC)c34				cas	475-81-0;	;kegg	D08014	C09446;	;knapsack	C00001861;	;formula	C21H25NO4
chebi:4656				Disenecionyl cis-khellactone		CC(C)=CC(=O)O[C@H]1[C@@H](OC(=O)C=C(C)C)C(C)(C)Oc2ccc3ccc(=O)oc3c12	InChI=1S/C24H26O7/c1-13(2)11-18(26)29-22-20-16(9-7-15-8-10-17(25)28-21(15)20)31-24(5,6)23(22)30-19(27)12-14(3)4/h7-12,22-23H,1-6H3/t22-,23-/m1/s1	C24H26O7	UHWIZIJICYWABA-DHIUTWEWSA-N	Disenecionyl cis-khellactone	426.460				cas	54676-88-9;	;kegg	C09261;	;knapsack	C00002469;	;formula	C24H26O7
chebi:2295		chebi:83026		7alpha -hydroxytestosterone		RNCGWYKXAJCOLD-JUKXBMAYSA-N	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)CC1=CC(=O)CC[C@]31C	InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-/m0/s1	7alpha,17beta-dihydroxyandrost-4-en-3-one	C19H28O3	304.42380		chebi:47909		kegg	C05291;	;hmdb	HMDB03956;	;formula	C19H28O3	304.42380;	;cas	62-83-9;	;pmid	1175644	20016029	8914833;	;reaxys	2625821
chebi:93258				1-(3-aminopropyl)-3-[3-[(5-bromo-2-pyridinyl)-[(4-chlorophenyl)methyl]amino]propyl]thiourea		InChI=1S/C19H25BrClN5S/c20-16-5-8-18(25-13-16)26(14-15-3-6-17(21)7-4-15)12-2-11-24-19(27)23-10-1-9-22/h3-8,13H,1-2,9-12,14,22H2,(H2,23,24,27)	AFYANHAOQVXINA-UHFFFAOYSA-N	C1=CC(=CC=C1CN(CCCNC(=S)NCCCN)C2=NC=C(C=C2)Br)Cl	C19H25BrClN5S	470.859				lincs	LSM-3603;	;formula	C19H25BrClN5S
chebi:105278				1-(1-benzimidazolyl)-3-(1-cyclohex-3-enylmethoxy)-2-propanol		UEBKCGDQDVQRRE-UHFFFAOYSA-N	InChI=1S/C17H22N2O2/c20-15(12-21-11-14-6-2-1-3-7-14)10-19-13-18-16-8-4-5-9-17(16)19/h1-2,4-5,8-9,13-15,20H,3,6-7,10-12H2	C17H22N2O2	C1CC(CC=C1)COCC(CN2C=NC3=CC=CC=C32)O	286.369				lincs	LSM-16641;	;formula	C17H22N2O2
chebi:129790				(4-fluorophenyl)-[(1S)-1-(hydroxymethyl)-7-methoxy-1',9-dimethyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		C26H30FN3O3	InChI=1S/C26H30FN3O3/c1-28-12-10-26(11-13-28)16-30(25(32)17-4-6-18(27)7-5-17)22(15-31)24-23(26)20-9-8-19(33-3)14-21(20)29(24)2/h4-9,14,22,31H,10-13,15-16H2,1-3H3/t22-/m1/s1	PDOHSESDNKZOHO-JOCHJYFZSA-N	CN1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)C5=CC=C(C=C5)F	451.534				lincs	LSM-41341;	;formula	C26H30FN3O3
chebi:70151				Fusarentin 6-methyl ether		CCC[C@H](O)C[C@@H]1Cc2cc(OC)c(O)c(O)c2C(=O)O1	YEQFHPAADMFAMI-UWVGGRQHSA-N	C15H20O6	InChI=1S/C15H20O6/c1-3-4-9(16)7-10-5-8-6-11(20-2)13(17)14(18)12(8)15(19)21-10/h6,9-10,16-18H,3-5,7H2,1-2H3/t9-,10-/m0/s1	296.31570	(3S)-7,8-dihydroxy-3-[(2S)-2-hydroxypentyl]-6-methoxy-3,4-dihydroisochromen-1-one		chebi:24676		pmid	21174408;	;formula	C15H20O6
chebi:105469				2-[2-oxo-2-[4-(4-phenyl-1-phthalazinyl)-1-piperazinyl]ethyl]isoindole-1,3-dione		C28H23N5O3	InChI=1S/C28H23N5O3/c34-24(18-33-27(35)22-12-6-7-13-23(22)28(33)36)31-14-16-32(17-15-31)26-21-11-5-4-10-20(21)25(29-30-26)19-8-2-1-3-9-19/h1-13H,14-18H2	IXQKLGBUUZVOSE-UHFFFAOYSA-N	C1CN(CCN1C2=NN=C(C3=CC=CC=C32)C4=CC=CC=C4)C(=O)CN5C(=O)C6=CC=CC=C6C5=O	477.515				lincs	LSM-16832;	;formula	C28H23N5O3
chebi:59150				3-[(4-nitrophenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone		(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-nitrobenzene-1-sulfonate	CIWYMYLIHUQJMN-UHFFFAOYSA-N	(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-nitrobenzenesulfonate	329.32600	InChI=1S/C13H15NO7S/c1-13(2)7-9(12(15)21-13)8-20-22(18,19)11-5-3-10(4-6-11)14(16)17/h3-6,9H,7-8H2,1-2H3	5,5-dimethyl-3-(4-nitrobenzenesulfonyloxy)methyldihydro-2(3H)-furanone	CC1(C)CC(COS(=O)(=O)c2ccc(cc2)[N+]([O-])=O)C(=O)O1	C13H15NO7S	3-(4-nitrobenzenesulfonyloxy)methyl-5,5-dimethyldihydro-2(3H)-furanone	3-(4-nitrobenzenesulfonyloxy)methyl-5,5-dimethylbutyrolactone	3-[(4-nitrobenzenesulfonyloxy)methyl]-5,5-dimethylbutyrolactone		chebi:38094	chebi:22950		pmid	8075361	8075360;	;formula	C13H15NO7S
chebi:29268				peroxydisulfuric acid		194.14308	JRKICGRDRMAZLK-UHFFFAOYSA-N	InChI=1S/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)	H2S2O8	[(HO)S(O)2OOS(O)2(OH)]	peroxydisulfuric acid	OS(=O)(=O)OOS(O)(=O)=O	H2O8S2	mu-peroxido-bis(hydroxidodioxidosulfur)				formula	H2O8S2
chebi:108490				(6-bromo-5-methoxy-2-methyl-3-benzofuranyl)-[4-(2-methylphenyl)-1-piperazinyl]methanone		CZIDGNROYZDNMF-UHFFFAOYSA-N	InChI=1S/C22H23BrN2O3/c1-14-6-4-5-7-18(14)24-8-10-25(11-9-24)22(26)21-15(2)28-19-13-17(23)20(27-3)12-16(19)21/h4-7,12-13H,8-11H2,1-3H3	443.334	C22H23BrN2O3	CC1=CC=CC=C1N2CCN(CC2)C(=O)C3=C(OC4=CC(=C(C=C43)OC)Br)C				lincs	LSM-19866;	;formula	C22H23BrN2O3
chebi:120229				2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		371.407	QXJDCVBLBQBSAR-CFVMTHIKSA-N	InChI=1S/C16H21NO7S/c1-22-11-3-6-13(7-4-11)25(20,21)17-14-8-5-12(9-16(19)23-2)24-15(14)10-18/h3-8,12,14-15,17-18H,9-10H2,1-2H3/t12-,14+,15-/m0/s1	COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)OC	C16H21NO7S		chebi:35358		lincs	LSM-31672;	;formula	C16H21NO7S
chebi:65436				arisugacin B		(4aR,6aR,12aS,12bS)-4a,12a-dihydroxy-9-(4-methoxyphenyl)-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione	COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1	C27H30O7	466.52290	InChI=1S/C27H30O7/c1-23(2)11-10-21(28)25(4)26(23,30)13-12-24(3)27(25,31)15-18-20(34-24)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-11,14,30-31H,12-13,15H2,1-5H3/t24-,25+,26-,27-/m1/s1	FNHNBWWIASUEQH-HVWQDESWSA-N		chebi:18946	chebi:35618	chebi:51689	chebi:26878		pmid	7649881;	;formula	C27H30O7;	;reaxys	7629746
chebi:63626				tesamorelin		N-[(3E)-hex-3-enoyl]-Tyr-Ala-Asp-Ala-Ile-Phe-Thr-Asn-Ser-Tyr-Arg--Lys-Val-Leu-Gly-Gln-Leu-Ser-Ala-Arg-Lys-Leu-Leu-Gln-Asp-Ile-Met-Ser-Arg-Gln-Gln-Gly-Glu-Ser-Asn-Gln-Glu-Arg-Gly-Ala-Arg-Ala-Arg-Leu-NH2	InChI=1S/C216H360N72O63S/c1-25-28-30-53-161(304)256-142(90-118-54-58-120(294)59-55-118)193(334)251-114(21)175(316)271-147(94-165(308)309)194(335)252-115(22)176(317)286-168(109(16)26-2)209(350)279-144(89-117-43-31-29-32-44-117)201(342)288-170(116(23)293)210(351)280-146(93-160(226)303)200(341)284-152(102-292)205(346)275-143(91-119-56-60-121(295)61-57-119)198(339)263-128(51-41-81-244-215(236)237)182(323)262-124(46-34-36-76-218)192(333)285-167(108(14)15)207(348)278-138(85-104(6)7)179(320)248-98-164(307)254-131(63-69-154(220)297)186(327)273-141(88-107(12)13)197(338)283-149(99-289)203(344)253-113(20)174(315)258-126(49-39-79-242-213(232)233)181(322)261-123(45-33-35-75-217)185(326)272-140(87-106(10)11)196(337)274-139(86-105(8)9)195(336)267-135(67-73-158(224)301)190(331)277-148(95-166(310)311)202(343)287-169(110(17)27-3)208(349)269-136(74-83-352-24)191(332)282-150(100-290)204(345)264-129(52-42-82-245-216(238)239)183(324)266-133(65-71-156(222)299)189(330)265-130(62-68-153(219)296)178(319)247-97-163(306)255-132(64-70-155(221)298)187(328)281-151(101-291)206(347)276-145(92-159(225)302)199(340)268-134(66-72-157(223)300)188(329)260-122(47-37-77-240-211(228)229)177(318)246-96-162(305)249-111(18)172(313)257-125(48-38-78-241-212(230)231)180(321)250-112(19)173(314)259-127(50-40-80-243-214(234)235)184(325)270-137(171(227)312)84-103(4)5/h28-32,43-44,54-61,103-116,122-152,167-170,289-295H,25-27,33-42,45-53,62-102,217-218H2,1-24H3,(H2,219,296)(H2,220,297)(H2,221,298)(H2,222,299)(H2,223,300)(H2,224,301)(H2,225,302)(H2,226,303)(H2,227,312)(H,246,318)(H,247,319)(H,248,320)(H,249,305)(H,250,321)(H,251,334)(H,252,335)(H,253,344)(H,254,307)(H,255,306)(H,256,304)(H,257,313)(H,258,315)(H,259,314)(H,260,329)(H,261,322)(H,262,323)(H,263,339)(H,264,345)(H,265,330)(H,266,324)(H,267,336)(H,268,340)(H,269,349)(H,270,325)(H,271,316)(H,272,326)(H,273,327)(H,274,337)(H,275,346)(H,276,347)(H,277,331)(H,278,348)(H,279,350)(H,280,351)(H,281,328)(H,282,332)(H,283,338)(H,284,341)(H,285,333)(H,286,317)(H,287,343)(H,288,342)(H,308,309)(H,310,311)(H4,228,229,240)(H4,230,231,241)(H4,232,233,242)(H4,234,235,243)(H4,236,237,244)(H4,238,239,245)/b30-28+/t109?,110?,111-,112-,113-,114-,115-,116?,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,167-,168-,169-,170-/m0/s1	N-[(3E)-1-oxo-3-hexenyl]Somatoliberin (human pancreatic islet)	LAJJBLZKAIOLRM-YHAVXTEWSA-N	C216H360N72O63S	5005.67900	N-[(3E)-hex-3-enoyl]-L-tyrosyl-L-alanyl-L-alpha-aspartyl-L-alanyl-L-isoleucyl-L-phenylalanyl-L-threonyl-L-asparaginyl-L-seryl-L-tyrosyl-L-arginyl-L-lysyl-L-valyl-L-leucylglycyl-L-glutaminyl-L-leucyl-L-seryl-L-alanyl-L-arginyl-L-lysyl-L-leucyl-L-leucyl-L-glutaminyl-L-alpha-aspartyl-L-isoleucyl-L-methionyl-L-seryl-L-arginyl-L-glutaminyl-L-glutaminylglycyl-L-glutaminyl-L-seryl-L-asparaginyl-L-glutaminyl-L-arginylglycyl-L-alanyl-L-arginyl-L-alanyl-L-arginyl-L-leucinamide	CC\\C=C\\CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O	GHRH(1-44)		chebi:15841	chebi:25905		pmid	21687371	21668043	21283099	20943777	20554713	22050344	21516030	21695284	22096409	20101189	21591600;	;formula	C216H360N72O63S
chebi:117616				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide		C30H44FN3O6S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F	InChI=1S/C30H44FN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22+,23+,29+/m0/s1	MEJMTXOOFVGIJM-KAMGSVSWSA-N	593.752		chebi:24995		lincs	LSM-29065;	;formula	C30H44FN3O6S
chebi:99403				LSM-10782		C24H32N2O3	InChI=1S/C24H32N2O3/c1-17-13-26(18(2)15-27)24(28)22-12-8-7-11-21(22)20-10-6-5-9-19(20)16-29-23(17)14-25(3)4/h5-12,17-18,23,27H,13-16H2,1-4H3/t17-,18+,23-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C)[C@H](C)CO	ICBPOKCISFMJKJ-IXFSTUDKSA-N	396.523				lincs	LSM-10782;	;formula	C24H32N2O3
chebi:379896		chebi:59645	chebi:45313		17beta-hydroxy-17-methylestra-4,9,11-trien-3-one		R1881 (synthetic androgen)	CCCIJQPRIXGQOE-XWSJACJDSA-N	17-beta-Hydroxy-17-methylestra-4,9,11-trien-3-one	284.39270	InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1	C19H24O2	17beta-hydroxy-17-methylestra-4,9,11-trien-3-one	Metribolone	17alpha-Methyltrienolone	metribolonum	[H][C@@]12CCC3=CC(=O)CCC3=C1C=C[C@@]1(C)[C@@]2([H])CC[C@]1(C)O	Methyltrienolone	R1881	metribolone	17-methyloestra-4,9,11-trien-3-one,17beta-ol	metribolona		chebi:47788		cas	965-93-5;	;pdbechem	R18;	;kegg	C14257;	;formula	C19H24O2	284.39270;	;drugbank	DB02998;	;beilstein	2626053;	;patent	NL6401555;	;pmid	17077481
chebi:100755				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-methyl-6-oxo-N-[(1S)-1-phenylethyl]-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		XRCXBUPUCMDVHO-QXGZYIMISA-N	C[C@@H](C1=CC=CC=C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CC=NC=C5)[C@H]3N2C)CO	InChI=1S/C26H28N4O3/c1-16(17-6-4-3-5-7-17)28-25(32)24-21(15-31)20-14-30-22(23(20)29(24)2)9-8-19(26(30)33)18-10-12-27-13-11-18/h3-13,16,20-21,23-24,31H,14-15H2,1-2H3,(H,28,32)/t16-,20+,21+,23-,24+/m0/s1	C26H28N4O3	444.527				lincs	LSM-12129;	;formula	C26H28N4O3
chebi:106925				1-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C30H44N4O5	540.695	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C	OWRRZEUGKXIWTQ-YFUNBVQMSA-N	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h6-8,12-15,17,21-23,28,35H,9-11,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22+,23+,28-/m1/s1		chebi:24995		lincs	LSM-18279;	;formula	C30H44N4O5
chebi:109215				4-[[(3,4-dimethoxyanilino)-oxomethyl]amino]benzoic acid butyl ester		InChI=1S/C20H24N2O5/c1-4-5-12-27-19(23)14-6-8-15(9-7-14)21-20(24)22-16-10-11-17(25-2)18(13-16)26-3/h6-11,13H,4-5,12H2,1-3H3,(H2,21,22,24)	C20H24N2O5	372.416	CPPQMAVAROLTBI-UHFFFAOYSA-N	CCCCOC(=O)C1=CC=C(C=C1)NC(=O)NC2=CC(=C(C=C2)OC)OC		chebi:36054		lincs	LSM-20612;	;formula	C20H24N2O5
chebi:106082				1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-phenylurea		C27H35N3O5S	513.651	InChI=1S/C27H35N3O5S/c1-19(2)11-12-22-13-14-26-24(15-22)35-25(20(3)16-30(21(4)18-31)36(26,33)34)17-29(5)27(32)28-23-9-7-6-8-10-23/h6-10,13-15,19-21,25,31H,16-18H2,1-5H3,(H,28,32)/t20-,21-,25+/m1/s1	GKCJFKOMNRYVJH-OTPAQWSUSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@H](C)CO				lincs	LSM-17443;	;formula	C27H35N3O5S
chebi:58157				2-O-caffeoylglucarate(2-)		370.26510	OMIXKOJEIRRAJW-CDEBNWADSA-L	InChI=1S/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/p-2/b4-2+/t10-,11-,12-,13+/m0/s1	2-O-caffeoylglucarate	C15H14O11	O[C@@H]([C@H](O)[C@@H](OC(=O)\\C=C\\c1ccc(O)c(O)c1)C([O-])=O)[C@H](O)C([O-])=O	2-O-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-D-glucarate	2-O-caffeoylglucarate dianion		chebi:63551	chebi:28965		formula	C15H14O11
chebi:127183				1-[(1R)-1-(hydroxymethyl)-7-methoxy-1'-[(5-phenyl-3-isoxazolyl)methyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		InChI=1S/C29H32N4O4/c1-19(35)33-18-29(27-23-9-8-22(36-2)15-24(23)30-28(27)25(33)17-34)10-12-32(13-11-29)16-21-14-26(37-31-21)20-6-4-3-5-7-20/h3-9,14-15,25,30,34H,10-13,16-18H2,1-2H3/t25-/m0/s1	AIQMCLHSJXWCQX-VWLOTQADSA-N	CC(=O)N1CC2(CCN(CC2)CC3=NOC(=C3)C4=CC=CC=C4)C5=C([C@@H]1CO)NC6=C5C=CC(=C6)OC	C29H32N4O4	500.590				lincs	LSM-38743;	;formula	C29H32N4O4
chebi:128290				N-[(3S,9R,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3	660.867	InChI=1S/C34H52N4O7S/c1-25-22-38(26(2)24-39)34(41)30-21-28(35-33(40)16-12-19-36(4)5)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-37(6)46(42,43)29-14-8-7-9-15-29/h7-9,14-15,17-18,21,25-27,32,39H,10-13,16,19-20,22-24H2,1-6H3,(H,35,40)/t25-,26-,27+,32+/m1/s1	XJDNFUDAKLJUOC-WEBZSHJMSA-N	C34H52N4O7S		chebi:24995		lincs	LSM-39845;	;formula	C34H52N4O7S
chebi:68457				alpha-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-Abep-(1->3)]-alpha-D-Manp-(1->2)-alpha-D-Manp		alpha-D-glucosyl-(1->4)-beta-D-glucosyl-(1->4)-[alpha-D-abequosyl-(1->3)]-alpha-D-mannosyl-(1->2)-alpha-D-mannose	3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose	XYEVWCMHQDOBIR-ZPQRNOMISA-N	alpha-D-Glcp-(1-4)-beta-D-Glcp-(1-4)-[alpha-D-Abe-(1-3)]-alpha-D-Manp-(1-2)-alpha-D-Manp	InChI=1S/C30H52O24/c1-7-8(35)2-9(36)27(46-7)53-24-21(44)30(54-25-17(40)15(38)10(3-31)47-26(25)45)50-13(6-34)23(24)52-29-20(43)18(41)22(12(5-33)49-29)51-28-19(42)16(39)14(37)11(4-32)48-28/h7-45H,2-6H2,1H3/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20-,21+,22-,23-,24-,25+,26+,27-,28-,29+,30-/m1/s1	796.71950	C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)C[C@H]1O	C30H52O24	alpha-D-Glc-(1->4)-beta-D-Glc-(1->4)-[alpha-D-Abe-(1->3)]-alpha-D-Man-(1->2)-alpha-D-Man				pmid	22128847;	;formula	C30H52O24
chebi:96507				N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide		YNLPQPKWJFYZTR-XGHQBKJUSA-N	InChI=1S/C23H31N3O5S/c1-15-6-8-18(9-7-15)19-10-20-22(24-11-19)31-21(13-25(4)32(5,29)30)16(2)12-26(23(20)28)17(3)14-27/h6-11,16-17,21,27H,12-14H2,1-5H3/t16-,17-,21+/m0/s1	461.576	C23H31N3O5S	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO				lincs	LSM-7886;	;formula	C23H31N3O5S
chebi:16277		chebi:24467	chebi:5608	chebi:14385		haloacetic acid		OC(=O)C*	C2H3O2X		chebi:25384		kegg	C01812;	;formula	C2H3O2X
chebi:108286				LSM-19663		InChI=1S/C20H22N2O3S/c1-4-20(3)10-12-8-6-7-9-13(12)16-15(20)17(23)22-11-14(18(24)25-5-2)26-19(22)21-16/h6-9,14H,4-5,10-11H2,1-3H3	WCHYMZBLYFSEHW-UHFFFAOYSA-N	370.467	CCC1(CC2=CC=CC=C2C3=C1C(=O)N4CC(SC4=N3)C(=O)OCC)C	C20H22N2O3S				lincs	LSM-19663;	;formula	C20H22N2O3S
chebi:104733				(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		AHFPIWRBAUHSCU-GBPOLFSSSA-N	435.601	InChI=1S/C24H41N3O4/c1-17-15-27(18(2)16-28)24(29)21-13-20(26(5)6)10-11-22(21)31-19(3)9-7-8-12-30-23(17)14-25-4/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18-,19+,23+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CNC	C24H41N3O4		chebi:24995		lincs	LSM-16096;	;formula	C24H41N3O4
chebi:81519				2,3,4,4',5-Pentachlorobiphenyl		InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H	Clc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1Cl	C12H5Cl5	SXZSFWHOSHAKMN-UHFFFAOYSA-N	326.43300	PCB 114		chebi:26888	chebi:36721		cas	74472-37-0;	;kegg	C18117;	;formula	C12H5Cl5
chebi:43726				4-(4-fluorophenyl)-1-methyl-5-(2-\{[(1S)-1-phenylethyl]amino\}pyrimidin-4-yl)-2-piperidin-4-yl-1,2-dihydro-3H-pyrazol-3-one		472.55740	[H]N(c1nc([H])c([H])c(n1)-c1c(-c2c([H])c([H])c(F)c([H])c2[H])c(=O)n(n1C([H])([H])[H])C1([H])C([H])([H])C([H])([H])N([H])C([H])([H])C1([H])[H])[C@]([H])(c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])[H]	InChI=1S/C27H29FN6O/c1-18(19-6-4-3-5-7-19)31-27-30-17-14-23(32-27)25-24(20-8-10-21(28)11-9-20)26(35)34(33(25)2)22-12-15-29-16-13-22/h3-11,14,17-18,22,29H,12-13,15-16H2,1-2H3,(H,30,31,32)/t18-/m0/s1	4-(4-fluorophenyl)-1-methyl-5-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-yl)-2-piperidin-4-yl-1,2-dihydro-3H-pyrazol-3-one	OYTOWRNFVUUVHK-SFHVURJKSA-N	4-(4-FLUOROPHENYL)-1-METHYL-5-(2-{[(1S)-1-PHENYLETHYL]AMINO}PYRIMIDIN-4-YL)-2-PIPERIDIN-4-YL-1,2-DIHYDRO-3H-PYRAZOL-3-ONE	C27H29FN6O				pdbechem	LI9;	;formula	C27H29FN6O
chebi:78120				fatty acid anion 13:0		C13H25O2	[O-]C([*])=O	fatty acid 13:0	213.33690		chebi:58953		formula	C13H25O2
chebi:105145				2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]thio]-N-(phenylmethyl)acetamide		C20H19N5O2S2	CN1C(=NN=C1SCC(=O)NCC2=CC=CC=C2)CN3C4=CC=CC=C4SC3=O	425.530	InChI=1S/C20H19N5O2S2/c1-24-17(12-25-15-9-5-6-10-16(15)29-20(25)27)22-23-19(24)28-13-18(26)21-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,21,26)	PDMXPMZZDRHWNE-UHFFFAOYSA-N				lincs	LSM-16508;	;formula	C20H19N5O2S2
chebi:23990		chebi:85056		ethyl ester		carboxylic acid ethyl ester	ethyl carboxylate	carboxylic acid ethyl esters	CCOC([*])=O	C3H5O2R	73.07060	ethyl carboxylates	ethyl esters		chebi:33308		formula	C3H5O2R
chebi:83493				perfluoroundecanoic acid		C11HF21O2	OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	henicosafluoroundecanoic acid	SIDINRCMMRKXGQ-UHFFFAOYSA-N	564.09090	InChI=1S/C11HF21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h(H,33,34)		chebi:35551		cas	2058-94-8;	;reaxys	2318888;	;formula	C11HF21O2;	;pmid	24486970	24418714	24952613
chebi:77290				1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion		1-O-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion	C8H14NO7PR2	[NH3+]CCOP([O-])(=O)OC[C@@H](CO\\C=C/[*])OC([*])=O	1-O-(1Z-alkenyl)-2-acyl-sn-glycero-3-phosphoethanolamine		chebi:60260		formula	C8H14NO7PR2
chebi:103678				N-[(3R,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		MOSVBDAIGOGSPE-RWJVBYDYSA-N	581.810	C30H51N3O6S	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CCCCC3	InChI=1S/C30H51N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h14-15,17,22-25,29,31,34H,6-13,16,18-21H2,1-5H3/t22-,23-,24-,29-/m1/s1		chebi:24995		lincs	LSM-15022;	;formula	C30H51N3O6S
chebi:86254				iron trichloride hexahydrate		Ferric trichloride hexahydrate	Iron(3+) chloride hexahydrate	O.O.O.O.O.O.Cl[Fe](Cl)Cl	Ferric chloride hexahydrate	InChI=1S/3ClH.Fe.6H2O/h3*1H;;6*1H2/q;;;+3;;;;;;/p-3	Cl3FeH12O6	NQXWGWZJXJUMQB-UHFFFAOYSA-K	270.29600	Iron (III) chloride hexahydrate	trichloroiron--water (1/6)	FeCl3.6H2O				cas	10025-77-1;	;wikipedia	Iron(III)_chloride;	;reaxys	11334004;	;formula	Cl3FeH12O6
chebi:30189				gamma-hydroxidooxidoaluminium		hydroxidooxidoaluminium (boehmite type)	AlO(OH) (boehmite type)	Boehmite	gamma-AlO(OH)	AlHO2	Boehmite (Al(OH)O)		chebi:30188		cas	1318-23-6;	;gmelin	368741;	;formula	AlHO2
chebi:92007				4-[2,3-bis(4-hydroxyphenyl)-4-propyl-1H-pyrazol-5-ylidene]-1-cyclohexa-2,5-dienone		UOSWGERPQQOSHS-UHFFFAOYSA-N	CCCC1=C(N(NC1=C2C=CC(=O)C=C2)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O	C24H22N2O3	InChI=1S/C24H22N2O3/c1-2-3-22-23(16-4-10-19(27)11-5-16)25-26(18-8-14-21(29)15-9-18)24(22)17-6-12-20(28)13-7-17/h4-15,25,28-29H,2-3H2,1H3	386.444				lincs	LSM-1978;	;formula	C24H22N2O3
chebi:58175				N-methyl-L-alanine zwitterion		N-methylalanine	C4H9NO2	103.11980	InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1	N-methylalanine zwitterion	N-methyl-L-alanine	C[NH2+][C@@H](C)C([O-])=O	GDFAOVXKHJXLEI-VKHMYHEASA-N	(2S)-2-(methylazaniumyl)propanoate				metacyc	CPD-298;	;formula	C4H9NO2
chebi:117608				1-(4-fluorophenyl)-3-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C29H41FN4O5	QNMRQELCDYNENZ-FRUANSSVSA-N	544.659	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC	InChI=1S/C29H41FN4O5/c1-19-17-34(20(2)18-35)28(36)25-15-24(33-29(37)32-23-10-8-22(30)9-11-23)12-13-26(25)39-21(3)7-5-6-14-38-27(19)16-31-4/h8-13,15,19-21,27,31,35H,5-7,14,16-18H2,1-4H3,(H2,32,33,37)/t19-,20-,21+,27+/m0/s1		chebi:24995		lincs	LSM-29057;	;formula	C29H41FN4O5
chebi:62410				UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid		C17H26N4O17P2	uridine 5'-[3-(2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucopyranuronic acid) dihydrogen diphosphate]	620.35250	RRAQYLXLCYIZBB-HHKCBAECSA-N	InChI=1S/C17H26N4O17P2/c1-5(22)19-9-8(18)11(25)13(15(27)28)36-16(9)37-40(32,33)38-39(30,31)34-4-6-10(24)12(26)14(35-6)21-3-2-7(23)20-17(21)29/h2-3,6,8-14,16,24-26H,4,18H2,1H3,(H,19,22)(H,27,28)(H,30,31)(H,32,33)(H,20,23,29)/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1	CC(=O)N[C@@H]1[C@@H](N)[C@H](O)[C@H](O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O	UDP-GlcNAc3NA		chebi:35262		reaxys	21154822;	;formula	C17H26N4O17P2;	;pmid	20433200
chebi:1221				2-N-Undecyltetrahydrothiophene		InChI=1S/C15H30S/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16-15/h15H,2-14H2,1H3	C15H30S	UTHT	CCCCCCCCCCCC1CCCS1	TXCPNHXTBUNQDW-UHFFFAOYSA-N	242.465	2-N-Undecyltetrahydrothiophene				cas	85438-98-8;	;kegg	C11082;	;formula	C15H30S
chebi:4674				sodium docusate		Dioctyl sodium sulfosuccinate	C20H37O7S.Na	Docusate Sodium		chebi:36181		cas	577-11-7;	;kegg	D00305;	;formula	C20H37O7S.Na
chebi:83910				N-(2-hydroxytetracosenoyl)-(3-O-sulfo-D-galactosyl)sphingosine(1-)		3-O-sulfo-D-galactosyl-N-(2-hydroxytetracosenoyl)sphing-4-enine(1-)	2-OH-C24:1 galactosylceramide sulfate	C48H90NO12S	N-(2-hydroxy-tetracosenoyl)-(3-O-sulfo-D-galactosyl)-sphing-4-enine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC(=O)C(O)[*]	905.2927		chebi:83875		formula	C48H90NO12S
chebi:113997				LSM-25429		C30H40N4O4	HITOKJYCRKZWGL-VHSZZVNMSA-N	InChI=1S/C30H40N4O4/c1-21-18-34(22(2)20-35)29(36)26-16-24(15-14-23-10-6-4-7-11-23)17-31-28(26)38-27(21)19-33(3)30(37)32-25-12-8-5-9-13-25/h4,6-7,10-11,14-17,21-22,25,27,35H,5,8-9,12-13,18-20H2,1-3H3,(H,32,37)/t21-,22+,27+/m1/s1	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)NC3CCCCC3)C=CC4=CC=CC=C4)[C@@H](C)CO	520.664				lincs	LSM-25429;	;formula	C30H40N4O4
chebi:64184				3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc-(1->4)-3-O-Ac-alpha-D-GalpANAc		InChI=1S/C30H41N3O22/c1-7(34)31-13-18(49-11(5)38)21(23(26(43)44)51-28(13)47)53-30-15(33-9(3)36)19(50-12(6)39)22(24(55-30)27(45)46)54-29-14(32-8(2)35)17(48-10(4)37)16(40)20(52-29)25(41)42/h13-24,28-30,40,47H,1-6H3,(H,31,34)(H,32,35)(H,33,36)(H,41,42)(H,43,44)(H,45,46)/t13-,14-,15-,16-,17-,18-,19-,20+,21-,22-,23+,24+,28+,29-,30+/m1/s1	QZSHSFYUOYWTDA-WERLSDIYSA-N	[4)-3-O-Ac-alpha-D-GalpANAc(1->]3	C30H41N3O22	3-O-Ac-alpha-D-GalANAc-(1->4)-3-O-Ac-alpha-D-GalANAc-(1->4)-3-O-Ac-alpha-D-GalANAc	2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl-(1->4)-2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl-(1->4)-2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronic acid	795.65340	CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O)[C@H](OC(C)=O)[C@H]3NC(C)=O)C(O)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)C(O)=O)[C@@H]1OC(C)=O)C(O)=O		chebi:63436		pmid	22095754;	;formula	C30H41N3O22
chebi:128431				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		559.697	FCJPELNAJUOLHS-JLELKNTQSA-N	InChI=1S/C33H41N3O5/c1-23-19-36(24(2)22-37)33(39)18-27-17-28(34-32(38)16-25-8-6-5-7-9-25)12-15-30(27)41-31(23)21-35(3)20-26-10-13-29(40-4)14-11-26/h5-15,17,23-24,31,37H,16,18-22H2,1-4H3,(H,34,38)/t23-,24+,31-/m0/s1	C33H41N3O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO		chebi:22160		lincs	LSM-39986;	;formula	C33H41N3O5
chebi:43712				(2R,3R,4R,5S,6Z)-4,5-dihydroxy-6-(hydroxyimino)-2-(hydroxymethyl)piperidin-3-yl alpha-D-maltoside		AHRWQUNEPBVNOT-IVJVVCOPSA-N	MALTOSYL-ALPHA (1,4)-(Z,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-PIPERIDIN-2-ONE OXIME	516.45116	InChI=1S/C18H32N2O15/c21-1-4-14(9(26)11(28)16(19-4)20-31)34-18-13(30)10(27)15(6(3-23)33-18)35-17-12(29)8(25)7(24)5(2-22)32-17/h4-15,17-18,21-31H,1-3H2,(H,19,20)/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,17-,18-/m1/s1	[H]O\\N=C1\\N([H])[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]	C18H32N2O15	(2R,3R,4R,5S,6Z)-4,5-dihydroxy-6-(hydroxyimino)-2-(hydroxymethyl)piperidin-3-yl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside		chebi:24983		pdbechem	LAG;	;formula	C18H32N2O15
chebi:119541				LSM-30988		InChI=1S/C29H35N5O5/c1-18-15-34(19(2)17-35)28(36)24-13-23(12-11-22-9-7-6-8-10-22)14-30-27(24)38-25(18)16-33(5)29(37)31-26-20(3)32-39-21(26)4/h6-14,18-19,25,35H,15-17H2,1-5H3,(H,31,37)/t18-,19-,25-/m1/s1	533.620	C29H35N5O5	ZTEKSXAQYWYLFD-MPCDZSKCSA-N	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)C=CC4=CC=CC=C4)[C@H](C)CO				lincs	LSM-30988;	;formula	C29H35N5O5
chebi:58925				kaempferide(1-)		COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]	kaempferide anion	C16H11O6	SQFSKOYWJBQGKQ-UHFFFAOYSA-M	InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3/p-1	299.25490	5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-3-olate		chebi:58588		metacyc	CPD-7252;	;formula	C16H11O6
chebi:96661				LSM-8040		PTEFBLKOTMQJFG-BSRJHKFKSA-N	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)S(=O)(=O)C3=CC=C(C=C3)F)C)[C@@H](C)CO	C24H31FN2O6S2	526.644	InChI=1S/C24H31FN2O6S2/c1-5-6-19-7-12-24-22(13-19)33-23(17(2)14-27(18(3)16-28)35(24,31)32)15-26(4)34(29,30)21-10-8-20(25)9-11-21/h5-13,17-18,23,28H,14-16H2,1-4H3/t17-,18-,23-/m0/s1		chebi:35358		lincs	LSM-8040;	;formula	C24H31FN2O6S2
chebi:127076				(1R,2aR,8bR)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-N-phenyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		433.931	C25H24ClN3O2	InChI=1S/C25H24ClN3O2/c26-20-12-6-4-8-17(20)14-28-22-15-29(25(31)27-18-9-2-1-3-10-18)21-13-7-5-11-19(21)24(22)23(28)16-30/h1-13,22-24,30H,14-16H2,(H,27,31)/t22-,23-,24+/m0/s1	IMBONEHMXAVFKI-KMDXXIMOSA-N	C1[C@H]2[C@H]([C@@H](N2CC3=CC=CC=C3Cl)CO)C4=CC=CC=C4N1C(=O)NC5=CC=CC=C5				lincs	LSM-38639;	;formula	C25H24ClN3O2
chebi:131636				GDP-4-amino-3,4,6-trideoxy-alpha-D-threo-hex-3-enopyranose(2-)		InChI=1S/C16H24N6O13P2/c1-5-6(17)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)22-4-19-9-12(22)20-16(18)21-13(9)26/h2,4-5,7-8,10-11,14-15,23-25H,3,17H2,1H3,(H,27,28)(H,29,30)(H3,18,20,21,26)/p-2/t5-,7+,8-,10-,11-,14-,15-/m1/s1	N1(C2=C(C(NC(=N2)N)=O)N=C1)[C@@H]3O[C@H](COP(OP(O[C@@H]4[C@H](C=C([C@H](O4)C)N)O)([O-])=O)([O-])=O)[C@H]([C@H]3O)O	568.326	2-GDP-(2S,3S,6R)-3-hydroxy-5-amino-6-methyl-3,6-dihydro-2H-pyran	BUODSFMRSSLUIZ-FFJBUIDMSA-L	C16H22N6O13P2	GDP-(2S,3S,6R)-3-hydroxy-5-amino-6-methyl-3,6-dihydro-2H-pyran(2-)				metacyc	CPD-16407;	;formula	C16H22N6O13P2;	;pmid	17997582	15610039
chebi:28544		chebi:23728	chebi:4549		digitoxin		Digitoxin	InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1	764.93910	C41H64O13	Crystodigin (TN)	Digitoxoside	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1	WDJUZGPOPHTGOT-XUDUSOBPSA-N	3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide		chebi:38092		wikipedia	Digitoxin;	;cas	71-63-6;	;kegg	D00297	C06955;	;formula	C41H64O13;	;beilstein	76678;	;drugbank	DB01396;	;pmid	26573786	10438974	10687899;	;knapsack	C00003617;	;reaxys	76678
chebi:93635				5-methyl-N'-(phenylmethyl)-3-isoxazolecarbohydrazide		C12H13N3O2	231.251	XKFPYPQQHFEXRZ-UHFFFAOYSA-N	CC1=CC(=NO1)C(=O)NNCC2=CC=CC=C2	InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)				lincs	LSM-4101;	;formula	C12H13N3O2
chebi:132186				celacinnine		C25H31N3O2	(2S)-2-phenyl-9-[(2E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one	405.533	(S)-celacinnine	(S)-(-)-celacinnine	OROFOUPCOTVAJQ-NSFRLNINSA-N	C1C(NCCCN(CCCCN[C@@H]1C=2C=CC=CC2)C(/C=C/C=3C=CC=CC3)=O)=O	InChI=1S/C25H31N3O2/c29-24-20-23(22-12-5-2-6-13-22)26-16-7-8-18-28(19-9-17-27-24)25(30)15-14-21-10-3-1-4-11-21/h1-6,10-15,23,26H,7-9,16-20H2,(H,27,29)/b15-14+/t23-/m0/s1	(-)-celacinnine		chebi:51751	chebi:24995		cas	53938-05-9;	;reaxys	4720682;	;formula	C25H31N3O2;	;pmid	22470236	26487315
chebi:39866				2-hydroxy-5-[(1E)-(2-phenylethylidene)amino]-L-tyrosine		C17H18N2O4	314.33580	N[C@@H](Cc1cc(\\N=C\\Cc2ccccc2)c(O)cc1O)C(O)=O	BSKROLLIUIDPDT-KUJOXMSCSA-N	2-hydroxy-5-[(E)-(2-phenylethylidene)amino]-L-tyrosine	InChI=1S/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,7,9-10,13,20-21H,6,8,18H2,(H,22,23)/b19-7+/t13-/m0/s1		chebi:24783	chebi:83822		pdbechem	2TY;	;pmid	22882828;	;formula	C17H18N2O4
chebi:123607				2-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]benzamide		C1C[C@@H]([C@H](O[C@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=CC=CC=C3F	450.526	InChI=1S/C22H27FN2O5S/c23-19-9-5-4-8-18(19)22(27)25-20-11-10-17(30-21(20)14-26)12-13-24-31(28,29)15-16-6-2-1-3-7-16/h1-9,17,20-21,24,26H,10-15H2,(H,25,27)/t17-,20+,21-/m1/s1	GXRAKWRWAOCDKZ-JRGCBEDISA-N	C22H27FN2O5S				lincs	LSM-35049;	;formula	C22H27FN2O5S
chebi:118171				N-[(2S,3S,6R)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide		OYAPENMSDPHQGH-QLFBSQMISA-N	338.375	InChI=1S/C17H23FN2O4/c1-20(2)16(22)9-13-7-8-14(15(10-21)24-13)19-17(23)11-3-5-12(18)6-4-11/h3-6,13-15,21H,7-10H2,1-2H3,(H,19,23)/t13-,14+,15-/m1/s1	CN(C)C(=O)C[C@H]1CC[C@@H]([C@H](O1)CO)NC(=O)C2=CC=C(C=C2)F	C17H23FN2O4				lincs	LSM-29620;	;formula	C17H23FN2O4
chebi:64757				3-palmitoyl-sn-glycerol		330.50260	3-hexadecanoyl-sn-glycerol	CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO	QHZLMUACJMDIAE-GOSISDBHSA-N	C19H38O4	(2R)-2,3-dihydroxypropyl palmitate	(R)-1-monopalmitin	sn-glycerol 3-palmitate	InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m1/s1	(R)-2,3-dihydroxypropyl n-hexadecanoate	(2R)-2,3-dihydroxypropyl hexadecanoate		chebi:69081	chebi:64760		pmid	17439666;	;formula	C19H38O4;	;reaxys	1728236
chebi:37738		chebi:13387	chebi:13386	chebi:7026	chebi:28916	chebi:27206		undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine		C86H143N7O21P2	Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine	MurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)-diphospho-undecaprenol	1673.03740	SULOOAFLXMQJSF-OGDYFQGPSA-N	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C(O)=O)C(O)=O	N-[(2R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-2-({hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine	InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/b58-32+,59-34+,60-36-,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78-,79-,86-/m1/s1		chebi:27194		beilstein	9039256;	;kegg	G10552	C04851;	;formula	C86H143N7O21P2
chebi:73450				Asp-Gly		190.15400	C6H10N2O5	D-G	L-Asp-Gly	JHFNSBBHKSZXKB-VKHMYHEASA-N	DG	L-alpha-aspartylglycine	InChI=1S/C6H10N2O5/c7-3(1-4(9)10)6(13)8-2-5(11)12/h3H,1-2,7H2,(H,8,13)(H,9,10)(H,11,12)/t3-/m0/s1	N[C@@H](CC(O)=O)C(=O)NCC(O)=O		chebi:46761		cas	3790-51-0;	;hmdb	HMDB28753;	;formula	C6H10N2O5
chebi:126571				1-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		610.785	NRXGVPPIKRTMIX-PWRUDQNKSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)CC4CC4	C34H50N4O6	InChI=1S/C34H50N4O6/c1-23-19-38(24(2)22-39)33(40)30-18-28(36-34(41)35-27-11-14-29(42-5)15-12-27)13-16-31(30)44-25(3)8-6-7-17-43-32(23)21-37(4)20-26-9-10-26/h11-16,18,23-26,32,39H,6-10,17,19-22H2,1-5H3,(H2,35,36,41)/t23-,24+,25-,32-/m1/s1		chebi:24995		lincs	LSM-38135;	;formula	C34H50N4O6
chebi:98103				N-[(2R,4aR,12aR)-2-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide		CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6	UWMJOJNRDSZDAZ-ZDLWVMCGSA-N	InChI=1S/C34H36F2N4O5/c1-39-29-11-9-25(17-32(41)37-24-13-14-40(19-24)18-21-5-3-2-4-6-21)45-31(29)20-44-30-12-8-23(16-26(30)34(39)43)38-33(42)22-7-10-27(35)28(36)15-22/h2-8,10,12,15-16,24-25,29,31H,9,11,13-14,17-20H2,1H3,(H,37,41)(H,38,42)/t24-,25-,29-,31+/m1/s1	C34H36F2N4O5	618.672				lincs	LSM-9482;	;formula	C34H36F2N4O5
chebi:100854				LSM-12228		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@@H](C)C(C)C)[C@@H](C)CO	InChI=1S/C29H41N3O4/c1-19(2)22(5)30-29(35)31(6)16-27-20(3)15-32(21(4)17-33)28(34)26-14-10-9-13-25(26)24-12-8-7-11-23(24)18-36-27/h7-14,19-22,27,33H,15-18H2,1-6H3,(H,30,35)/t20-,21-,22-,27-/m0/s1	C29H41N3O4	RFSXMDVZFWHRJB-LFYAFONDSA-N	495.655				lincs	LSM-12228;	;formula	C29H41N3O4
chebi:25097		chebi:33945		lyxose		lyxo-pentose	lyxose	dl-Lyxose	Lyx	(+-)-Lyxose	C5H10O5		chebi:33916		cas	65-42-9;	;pmid	23353634;	;formula	C5H10O5
chebi:103785				(2R)-2-[(4S,5S)-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C29H37FN2O5S/c1-21-17-32(22(2)20-33)38(34,35)29-11-9-23(8-10-25-6-4-5-7-26(25)30)16-27(29)37-28(21)19-31(3)18-24-12-14-36-15-13-24/h4-7,9,11,16,21-22,24,28,33H,12-15,17-20H2,1-3H3/t21-,22+,28+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@@H]1CN(C)CC4CCOCC4)[C@H](C)CO	WFHCWVTWIFSLHF-PFPZSTESSA-N	544.680	C29H37FN2O5S				lincs	LSM-15129;	;formula	C29H37FN2O5S
chebi:112256				N-[(4-chlorophenyl)methyl]-3-(1-ethyl-5-methyl-4-pyrazolyl)-4,5-dihydroisoxazole-5-carboxamide		CCN1C(=C(C=N1)C2=NOC(C2)C(=O)NCC3=CC=C(C=C3)Cl)C	346.812	InChI=1S/C17H19ClN4O2/c1-3-22-11(2)14(10-20-22)15-8-16(24-21-15)17(23)19-9-12-4-6-13(18)7-5-12/h4-7,10,16H,3,8-9H2,1-2H3,(H,19,23)	C17H19ClN4O2	WZMCSBFEYYHNKX-UHFFFAOYSA-N				lincs	LSM-23668;	;formula	C17H19ClN4O2
chebi:71439				3-oxoisopentadecanoyl-CoA		13-methyl-3-oxomyristoyl-CoA	13-methyl-3-oxotetradecanoyl-coenzyme A	C36H62N7O18P3S	InChI=1S/C36H62N7O18P3S/c1-23(2)12-10-8-6-5-7-9-11-13-24(44)18-27(46)65-17-16-38-26(45)14-15-39-34(49)31(48)36(3,4)20-58-64(55,56)61-63(53,54)57-19-25-30(60-62(50,51)52)29(47)35(59-25)43-22-42-28-32(37)40-21-41-33(28)43/h21-23,25,29-31,35,47-48H,5-20H2,1-4H3,(H,38,45)(H,39,49)(H,53,54)(H,55,56)(H2,37,40,41)(H2,50,51,52)/t25-,29-,30-,31+,35-/m1/s1	13-methyl-3-oxo-myristoyl-coenzyme A	CC(C)CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	MAMJAMHAMPVLFR-VTINEICCSA-N	1005.90000	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(13-methyl-3-oxotetradecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	13-methyl-3-oxotetradecanoyl-CoA	3-oxoisopentadecanoyl-coenzyme A		chebi:15489	chebi:85348	chebi:33184	chebi:25271		formula	C36H62N7O18P3S
chebi:115698				5-butyl-2-[2-(2-furanylmethylidene)hydrazinyl]-4-thiazolone		C12H15N3O2S	InChI=1S/C12H15N3O2S/c1-2-3-6-10-11(16)14-12(18-10)15-13-8-9-5-4-7-17-9/h4-5,7-8,10H,2-3,6H2,1H3,(H,14,15,16)	HKFJXVWFHGANRS-UHFFFAOYSA-N	265.333	CCCCC1C(=O)N=C(S1)NN=CC2=CC=CO2				lincs	LSM-27155;	;formula	C12H15N3O2S
chebi:88935				PC(14:1(9Z)/22:2(13Z,16Z))		(2-{[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(14:1/22:2)	1-Myristoleoyl-2-docosadienoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(36:3)	GPCho(36:3)	Lecithin	GPCho(14:1/22:2)	C44H82NO8P	PC aa C36:3	784.099	PC(14:1w5/22:2w6)	Phosphatidylcholine(14:1n5/22:2n6)	InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h13-16,19-20,42H,6-12,17-18,21-41H2,1-5H3/b15-13-,16-14-,20-19-/t42-/m1/s1	LMYYUVAVNWPEPG-GXAHKNHCSA-N	PC(36:3)	PC(14:1n5/22:2n6)	GPCho(14:1n5/22:2n6)	PC(14:1/22:2)	Phosphatidylcholine(14:1w5/22:2w6)	GPCho(14:1w5/22:2w6)	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07921;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H82NO8P;	;pmid	24023812
chebi:133734		chebi:88949		1-[(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine		InChI=1S/C30H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,29,32H,5,8,11,14,17,20-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-/t29-/m1/s1	Lysophosphatidylcholine(22:5w3/0:0)	(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-hydroxypropyl 2-(trimethylammonio)ethyl phosphate	LPC(22:5(7Z,10Z,13Z,16Z,19Z)/0:0)	LPC(22:5w3/0:0)	LysoPC(22:5n3/0:0)	LyPC(22:5/0:0)	lysophosphatidylcholine(22:5/0:0)	O(C[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])O)C(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	1-docosapentaenoyl-GPC	PC(22:5/0:0)	lysophosphatidylcholine(22:5(7Z,10Z,13Z,16Z,19Z)/0:0)	Lysophosphatidylcholine(22:5n3/0:0)	C30H52NO7P	LysoPC(22:5/0:0)	LPC(22:5/0:0)	PC(22:5n3)	PC(22:5(7Z,10Z,13Z,16Z,19Z)/0:0)	LyPC(22:5n3/0:0)	Lysophosphatidylcholine(22:5/0:0)	LysoPC(22:5w3/0:0)	Lysophosphatidylcholine(22:5)	BIEOSECQPGGZMF-NAIWXXGBSA-N	GPC(22:5n3)	LyPC(22:5)	1-Docosapentaenoyl-glycero-3-phosphocholine	569.711	LPC(22:5n3/0:0)	LPC(22:5)	LyPC(22:5w3/0:0)	LysoPC(22:5)	1-docosapentaenoyl-GPC (22:5n3)		chebi:131985	chebi:58168		hmdb	HMDB10403;	;pmid	18953024;	;formula	C30H52NO7P
chebi:109129				2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2-phenylacetonitrile		249.271	XAIXXRRMUITDRQ-UHFFFAOYSA-N	CC1=NC2=NC=NN2C(=C1)C(C#N)C3=CC=CC=C3	InChI=1S/C14H11N5/c1-10-7-13(19-14(18-10)16-9-17-19)12(8-15)11-5-3-2-4-6-11/h2-7,9,12H,1H3	C14H11N5				lincs	LSM-20527;	;formula	C14H11N5
chebi:34288		chebi:53441		2-hydroxyethyl methacrylate		WOBHKFSMXKNTIM-UHFFFAOYSA-N	2-Hydroxyethyl methacrylate	2-(Methacryloyloxy)ethanol	2-Hydroxyethylmethacrylate	(hydroxyethyl)methacrylate	Ethylene glycol monomethacrylate	Hydroxyethyl methacrylate	HEMA	1,2-Ethanediol mono(2-methyl)-2-propenoate	CC(=C)C(=O)OCCO	beta-Hydroxyethyl methacrylate	Ethylene glycol methacrylate	Glycol monomethacrylate	2-Hydroxyethyl 2-methylacrylate	InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3	Glycol methacrylate	2-hydroxyethyl methacrylate	130.14180	C6H10O3		chebi:51702		wikipedia	(Hydroxyethyl)methacrylate;	;cas	868-77-9;	;kegg	C14530;	;formula	C6H10O3;	;gmelin	936557;	;beilstein	1071583;	;pmid	23360228	23670604	23182953	22886489	23275084	23370864	23137186	23305206	23466546	23673616	23516576	15186380	23611114	23157270	11714252	23587005	22889382	23399173	10444249;	;reaxys	1071583
chebi:80459				3-Oxo-OPC4-CoA		1001.82500	InChI=1S/C35H54N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-20,22,24,28-30,34,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/b6-5-/t20-,22+,24-,28-,29-,30?,34-/m1/s1	C35H54N7O19P3S	CC\\C=C/C[C@H]1[C@@H](CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O	QGJLCXXJEFRWHP-ZRHHFSRKSA-N				kegg	C16338;	;formula	C35H54N7O19P3S
chebi:89545				PC(18:3(6Z,9Z,12Z)/16:0)		1-g-Linolenoyl-2-palmitoyl-sn-glycero-3-phosphocholine	GPCho(18:3n6/16:0)	Lecithin	(2-{[(2R)-2-(hexadecanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(34:3)	MXPOYZQNXGPEDV-REAAISNBSA-N	C42H78NO8P	1-gamma-Linolenoyl-2-palmitoyl-sn-glycero-3-phosphocholine	GPCho(18:3/16:0)	Phosphatidylcholine(18:3n6/16:0)	PC(34:3)	PC(18:3w6/16:0)	Phosphatidylcholine(18:3w6/16:0)	PC(18:3/16:0)	GPCho(18:3w6/16:0)	PC(18:3n6/16:0)	InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h14,16,20-21,24,26,40H,6-13,15,17-19,22-23,25,27-39H2,1-5H3/b16-14-,21-20-,26-24-/t40-/m1/s1	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:3/16:0)	GPCho(34:3)	756.046	PC aa C34:3		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08166;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H78NO8P;	;pmid	24023812
chebi:74021				2-oxobut-3-enoic acid		DGUBLKUCHAAUFT-UHFFFAOYSA-N	2-oxobut-3-enoic acid	InChI=1S/C4H4O3/c1-2-3(5)4(6)7/h2H,1H2,(H,6,7)	OC(=O)C(=O)C=C	C4H4O3	100.07280	Vinylglyoxylate		chebi:35910	chebi:51689		cas	56842-76-3;	;reaxys	20002452;	;formula	C4H4O3
chebi:114814				LSM-26276		InChI=1S/C26H27FN4O4/c27-16-4-1-3-15(9-16)19-7-8-21-24-23(25(33)29-17-5-2-6-17)20(12-32)22(11-31(21)26(19)34)30(24)10-18-13-35-14-28-18/h1,3-4,7-9,13-14,17,20,22-24,32H,2,5-6,10-12H2,(H,29,33)/t20-,22-,23+,24+/m0/s1	C1CC(C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CC(=CC=C5)F)[C@H]2N3CC6=COC=N6)CO	UTTHWALNPQWSTE-IQFVJIFQSA-N	C26H27FN4O4	478.516				lincs	LSM-26276;	;formula	C26H27FN4O4
chebi:4776				ellipticine		InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3	Elliptisine	NSC 71795	NSC-71795	Cc1c2[nH]c3ccccc3c2c(C)c2cnccc12	CTSPAMFJBXKSOY-UHFFFAOYSA-N	C17H14N2	246.30650	5,11-dimethyl-6H-pyrido[4,3-b]carbazole				beilstein	221300;	;lincs	LSM-4842;	;kegg	C09154;	;pdbechem	EL;	;formula	C17H14N2;	;cas	519-23-3;	;pmid	23982874	22802684	23697684	24362092	24501742	24322006	23869776	24106137	23827542	22917556	24138450;	;knapsack	C00001716;	;reaxys	221300
chebi:29818				hydroxidonitridocarbonate(.1-)		InChI=1S/CHNO/c2-1-3/h(H-,2,3)/q-1	GRCCOBOKTXPSDN-UHFFFAOYSA-N	CHNO	O[C]=[N-]	HOCN(.-)	hydroxidonitridocarbonate(.1-)	43.02478				formula	CHNO
chebi:129266				(6S,7S,8R)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		SWSDLRUKDZMMNR-URVUXULASA-N	InChI=1S/C23H26FN3O3/c1-2-11-25-23(30)26-12-19-22(20(14-28)27(19)21(29)13-26)17-5-3-15(4-6-17)16-7-9-18(24)10-8-16/h3-10,19-20,22,28H,2,11-14H2,1H3,(H,25,30)/t19-,20+,22+/m1/s1	C23H26FN3O3	CCCNC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)F	411.470				lincs	LSM-40817;	;formula	C23H26FN3O3
chebi:118648				2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		InChI=1S/C22H33N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-6,16,18-20,26H,7-15H2,1H3,(H,23,27)(H,24,28)/t16-,18+,19+,20-/m0/s1	VZQKOZAJNGTVKC-NBYUQASBSA-N	C22H33N3O5	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3	419.515		chebi:22475		lincs	LSM-30097;	;formula	C22H33N3O5
chebi:80400				Lipoyl-[acp]		C8H13OS3	[*]SC(=O)CCCCC1CCSS1	221.38300	Lipoyl-ACP	Lipoyl-[acyl carrier protein]				kegg	C16239;	;formula	C8H13OS3
chebi:44926				triethylene glycol		2,2'-ethylenedioxybis(ethanol)	150.17296	C6H14O4	3,6-dioxaoctane-1,8-diol	2,2'-ethylenedioxydiethanol	Triethylenglykol	triglycol	ZIBGPFATKBEMQZ-UHFFFAOYSA-N	2-[2-(2-HYDROXY-ETHOXY)-ETHOXY]-ETHANOL	InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2	TEG	di-beta-hydroxyethoxyethane	2-[2-(2-hydroxyethoxy)ethoxy]ethanol	1,2-bis(2-hydroxyethoxy)ethane	Triethylene glycol	OCCOCCOCCO	2,2'-[ethane-1,2-diylbis(oxy)]diethanol		chebi:15734	chebi:46793		wikipedia	Triethylene_glycol;	;beilstein	969357;	;pdbechem	PIG;	;gmelin	260942;	;formula	C6H14O4;	;cas	112-27-6;	;drugbank	DB02327;	;reaxys	969357;	;pmid	25174429
chebi:107408				1,3-dimethyl-6-[2-(thiophen-2-ylmethylidene)hydrazinyl]pyrimidine-2,4-dione		C11H12N4O2S	YMXNPWMREYPIKK-UHFFFAOYSA-N	InChI=1S/C11H12N4O2S/c1-14-9(6-10(16)15(2)11(14)17)13-12-7-8-4-3-5-18-8/h3-7,13H,1-2H3	264.305	CN1C(=CC(=O)N(C1=O)C)NN=CC2=CC=CS2				lincs	LSM-18762;	;formula	C11H12N4O2S
chebi:81524				2,3',4,4',5,5'-Hexachlorobiphenyl		PCB 167	AZXHAWRMEPZSSV-UHFFFAOYSA-N	Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1	InChI=1S/C12H4Cl6/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4H	360.87800	C12H4Cl6		chebi:36722	chebi:27096		cas	52663-72-6;	;kegg	C18122;	;formula	C12H4Cl6
chebi:90032				PS(16:1(9Z)/18:1(9Z))		PSer(16:1/18:1)	PS(16:1n7/18:1n9)	PS(16:1w7/18:1w9)	PSer(16:1n7/18:1n9)	Phosphatidylserine(34:2)	PSer(16:1w7/18:1w9)	PSer(34:2)	759.992	ISTSBKDAWNZURU-KQQJSZDRSA-N	[H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])(=O)O)(C(O)=O)N	(2S)-2-amino-3-({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid	Phosphatidylserine(16:1n7/18:1n9)	Phosphatidylserine(16:1w7/18:1w9)	1-Palmitoleoyl-2-oleoyl-sn-glycero-3-phosphoserine	PS(16:1/18:1)	Phosphatidylserine(16:1/18:1)	C40H74NO10P	PS(34:2)	InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,36-37H,3-13,15,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b16-14-,18-17-/t36-,37+/m1/s1		chebi:18303		hmdb	HMDB12368;	;pmid	20671299;	;formula	C40H74NO10P
chebi:102796				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-1,3-benzodioxole-5-carboxamide		C21H26N2O6	402.442	C1CCN(CC1)C(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	InChI=1S/C21H26N2O6/c24-12-19-16(22-21(26)14-4-7-17-18(10-14)28-13-27-17)6-5-15(29-19)11-20(25)23-8-2-1-3-9-23/h4-7,10,15-16,19,24H,1-3,8-9,11-13H2,(H,22,26)/t15-,16+,19+/m0/s1	ZKMZGYJTUFHVCC-FRQCXROJSA-N				lincs	LSM-14142;	;formula	C21H26N2O6
chebi:31769				Lemildipine		C20H22Cl2N2O6	Lemildipine				cas	125729-29-5;	;kegg	D01151;	;formula	C20H22Cl2N2O6
chebi:114636				[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-[(2R,3R,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone		InChI=1S/C31H36N2O6S/c1-2-36-31-23(7-5-15-34)24(25-19-40-29-8-4-3-6-22(25)29)17-28(39-31)30(35)33-13-11-32(12-14-33)18-21-9-10-26-27(16-21)38-20-37-26/h3-4,6,8-10,16-17,19,23-24,31,34H,2,5,7,11-15,18,20H2,1H3/t23-,24+,31-/m1/s1	564.695	CCO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C5=CSC6=CC=CC=C65)CCCO	HMWUPEBWYBVNQB-ULPIOCOXSA-N	C31H36N2O6S				lincs	LSM-26098;	;formula	C31H36N2O6S
chebi:69138				sacrotride A		InChI=1S/C25H50O7/c1-3-4-5-11-14-19(2)15-12-9-7-6-8-10-13-16-31-17-20(26)18-32-25-23(29)21(27)22(28)24(25)30/h19-30H,3-18H2,1-2H3/t19?,20-,21+,22+,23-,24-/m0/s1	C25H50O7	PBKNPWUTVIEHAJ-PUZAKDQTSA-N	462.66030	(1S,2R,3R,4S)-5-{(2S)-2-Hydroxy-3-[(10-methylhexadecyl)oxy]propoxy}-1,2,3,4-cyclopentanetetrol	CCCCCCC(C)CCCCCCCCCOC[C@H](O)CO[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O				pmid	22129061;	;formula	C25H50O7
chebi:91519				2-amino-2-(2-chlorophenyl)-1-cyclohexanone		C1CCC(C(=O)C1)(C2=CC=CC=C2Cl)N	InChI=1S/C12H14ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-2,5-6H,3-4,7-8,14H2	C12H14ClNO	BEQZHFIKTBVCAU-UHFFFAOYSA-N	223.699				lincs	LSM-1305;	;formula	C12H14ClNO
chebi:88391				PI(16:0/20:3(5Z,8Z,11Z))		PI(16:0/20:3n9)	QQCJRPYWJFBHNN-DAXZNSEHSA-N	PI(16:0/20:3)	1-Hexadecanoyl-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(16:0/20:3n9)	PIno(36:3)	PIno(16:0/20:3n9)	PIno(16:0/20:3)	PIno(16:0/20:3w9)	C45H81O13P	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])(O)=O	InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,20,22,26,28,37,40-45,48-52H,3-16,19,21,23-25,27,29-36H2,1-2H3,(H,53,54)/b18-17-,22-20-,28-26-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	PI(16:0/20:3w9)	Phosphatidylinositol(16:0/20:3w9)	[(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	861.092	1-Palmitoyl-2-meadoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(16:0/20:3)	Phosphatidylinositol(36:3)	PI(36:3)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09787;	;metacyc	Phosphatidylinositols;	;formula	C45H81O13P;	;pmid	20671299
chebi:114491				6-methyl-N-(2-methylphenyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide		InChI=1S/C19H19N3O2/c1-12-8-6-7-11-15(12)21-18(23)16-13(2)20-19(24)22-17(16)14-9-4-3-5-10-14/h3-11,17H,1-2H3,(H,21,23)(H2,20,22,24)	CC1=CC=CC=C1NC(=O)C2=C(NC(=O)NC2C3=CC=CC=C3)C	321.374	YAWCLLSUJNYNCX-UHFFFAOYSA-N	C19H19N3O2		chebi:13248		lincs	LSM-25952;	;formula	C19H19N3O2
chebi:19257				2'-deoxyribonucleoside monophosphate		2'-deoxyribonucleoside monophosphates		chebi:17188		
chebi:126439				[(8S,9S,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		390.519	InChI=1S/C25H30N2O2/c1-26-15-3-4-16-27-23(17-26)25(24(27)18-28)21-11-7-19(8-12-21)5-6-20-9-13-22(29-2)14-10-20/h7-14,23-25,28H,3-4,15-18H2,1-2H3/t23-,24+,25+/m1/s1	C25H30N2O2	WJPROCFBRYRJTF-DSITVLBTSA-N	CN1CCCCN2[C@H](C1)[C@@H]([C@@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC				lincs	LSM-38003;	;formula	C25H30N2O2
chebi:96290				3-(2,5-difluorophenyl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)NC3=C(C=CC(=C3)F)F)[C@H](C)CO	InChI=1S/C26H30F2N4O5/c1-16-13-32(17(2)15-33)25(34)20-10-18(6-5-9-36-4)12-29-24(20)37-23(16)14-31(3)26(35)30-22-11-19(27)7-8-21(22)28/h7-8,10-12,16-17,23,33H,9,13-15H2,1-4H3,(H,30,35)/t16-,17+,23+/m0/s1	C26H30F2N4O5	516.538	SYMAGNSCDPNOSH-YGKZAACZSA-N				lincs	LSM-7669;	;formula	C26H30F2N4O5
chebi:97175				2-methoxy-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		491.602	VZMYSNMKMPUTCO-HOIFWPIMSA-N	InChI=1S/C24H33N3O6S/c1-16-13-25-17(2)15-33-20-11-10-18(12-19(20)24(28)27(3)14-22(16)32-5)26-34(29,30)23-9-7-6-8-21(23)31-4/h6-12,16-17,22,25-26H,13-15H2,1-5H3/t16-,17-,22-/m0/s1	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C	C24H33N3O6S		chebi:24995		lincs	LSM-8554;	;formula	C24H33N3O6S
chebi:32244				Tolperisone hydrochloride		C16H23NO.HCl	Tolperisone hydrochloride				cas	3644-61-9;	;kegg	D01507;	;formula	C16H23NO.HCl
chebi:36092				clavulone		clavulones		chebi:26347		formula	;	;lipid_maps_class	LMFA0312
chebi:83141				(R)-penthiopyrad		InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23)/t10-/m1/s1	359.41000	PFFIDZXUXFLSSR-SNVBAGLBSA-N	CC(C)C[C@@H](C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F	C16H20F3N3OS	1-methyl-N-{2-[(2R)-4-methylpentan-2-yl]-3-thienyl}-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide		chebi:83138		formula	C16H20F3N3OS
chebi:75668				(+)-gallocatechin-(4beta->8)-(+)-catechin		InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25+,27-,28+,29+/m0/s1	594.51960	(2R,2'R,3S,3'S,4R)-2'-(3,4-dihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol	ZYDDITZPGFXQSD-BLQMJSKISA-N	O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	C30H26O13				reaxys	5213647;	;formula	C30H26O13
chebi:87219				naphthol yellow S		358.19200	C10H4N2Na2O8S	acid yellow S	[Na+].[Na+].[O-]c1c(cc([N+]([O-])=O)c2ccc(cc12)S([O-])(=O)=O)[N+]([O-])=O	C.I. 10316	InChI=1S/C10H6N2O8S.2Na/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17;;/h1-4,13H,(H,18,19,20);;/q;2*+1/p-2	Ext. D & C yellow no. 7	acid yellow 1	2,4-Dinitro-1-naphthol-7-sulfonic acid, disodium salt	C.I. Acid Yellow 1	sulfur yellow S	CTIQLGJVGNGFEW-UHFFFAOYSA-L	C.I. Food Yellow 1	disodium 5,7-dinitro-8-oxidonaphthalene-2-sulfonate				cas	846-70-8;	;wikipedia	Naphthol_yellow_S;	;pmid	4019357	76623	62740	95604	7284124	20667651	7298374	67668;	;formula	C10H4N2Na2O8S;	;reaxys	3839220
chebi:39390				felinine		(-)-felinine	InChI=1S/C8H17NO3S/c1-8(2,3-4-10)13-5-6(9)7(11)12/h6,10H,3-5,9H2,1-2H3,(H,11,12)/t6-/m0/s1	CC(C)(CCO)SC[C@H](N)C(O)=O	IFERABFGYYJODC-LURJTMIESA-N	C8H17NO3S	207.29152	S-(3-hydroxy-1,1-dimethylpropyl)-L-cysteine	(2R)-2-amino-3-[(4-hydroxy-2-methylbutan-2-yl)sulfanyl]propanoic acid	S-(4-hydroxy-2-methylbutan-2-yl)-L-cysteine		chebi:27532	chebi:83822		beilstein	2250979;	;cas	471-09-0;	;pmid	9811369	8590373	13093671;	;formula	C8H17NO3S;	;reaxys	2250979
chebi:93670				3-[3-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]propyl]-1H-benzimidazol-2-one		404.490	InChI=1S/C21H20N6OS/c1-2-26-16-10-5-3-8-14(16)18-19(26)23-20(25-24-18)29-13-7-12-27-17-11-6-4-9-15(17)22-21(27)28/h3-6,8-11H,2,7,12-13H2,1H3,(H,22,28)	C21H20N6OS	CCN1C2=CC=CC=C2C3=C1N=C(N=N3)SCCCN4C5=CC=CC=C5NC4=O	ZVNFFJMAVRCTRS-UHFFFAOYSA-N				lincs	LSM-4146;	;formula	C21H20N6OS
chebi:64004				N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol		SKF 83822	HLNOXCRCYMOMLA-UHFFFAOYSA-N	SK and F 83822	343.84700	C20H22ClNO2	6-chloro-1-(3-methylphenyl)-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol	Cc1cccc(c1)C1CN(CCc2c1cc(O)c(O)c2Cl)CC=C	InChI=1S/C20H22ClNO2/c1-3-8-22-9-7-15-16(11-18(23)20(24)19(15)21)17(12-22)14-6-4-5-13(2)10-14/h3-6,10-11,17,23-24H,1,7-9,12H2,2H3	SK&F 83822	3-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol				patent	US4192872;	;lincs	LSM-36847;	;reaxys	1551889;	;formula	C20H22ClNO2
chebi:69029				Talathermophilin D		InChI=1S/C24H29N3O3/c1-7-23(3,4)20-16(12-17-22(29)25-13(2)21(28)26-17)14-8-9-18-15(19(14)27-20)10-11-24(5,6)30-18/h7-11,13,17,27H,1,12H2,2-6H3,(H,25,29)(H,26,28)/t13-,17-/m0/s1	C24H29N3O3	(3S,6S)-3-((1,7-dihydro-7,7-dimethyl-2-(2-methylbut-3-en-2-yl)pyrano-[2,3-g]indol-3-yl)methyl)-6-methylpiperazine-2,5-dione	407.50540	C[C@@H]1NC(=O)[C@H](Cc2c([nH]c3c4C=CC(C)(C)Oc4ccc23)C(C)(C)C=C)NC1=O	OTUZKRMTUYTBQV-GUYCJALGSA-N				pmid	21967034;	;formula	C24H29N3O3
chebi:131589				3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid 9-phosphate		KIZXPTJSEKWTPW-YOQZMRDMSA-N	3-deoxy-9-O-phosphono-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid	InChI=1S/C9H17O12P/c10-3-1-9(16,8(14)15)21-7(5(3)12)6(13)4(11)2-20-22(17,18)19/h3-7,10-13,16H,1-2H2,(H,14,15)(H2,17,18,19)/t3-,4+,5+,6+,7+,9-/m0/s1	C9H17O12P	O1[C@@]([C@@H]([C@@H](COP(O)(O)=O)O)O)([C@H](O)[C@@H](O)C[C@]1(C(O)=O)O)[H]	348.198		chebi:63436		pmid	18986982;	;formula	C9H17O12P;	;metacyc	CPD-10735
chebi:28329		chebi:1758	chebi:20282		trioxsalen		C14H12O3	6-hydroxy-beta,2,7-trimethyl-5-benzofuranacrylic acid, delta-lactone	trioxisaleno	Trioxsalen	trioxysalenum	Trioxysalen	trioxysalene	InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3	Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1	4,5',8-Trimethylpsoralen	4,8,5'-Trimethylpsoralen	2',4,8-Trimethylpsoralen	trioxysalen	2,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one	228.24328	FMHHVULEAZTJMA-UHFFFAOYSA-N	Trimethylpsoralen				wikipedia	Trioxsalen;	;beilstein	221723;	;lincs	LSM-3223;	;kegg	D01034	C09314;	;formula	C14H12O3;	;patent	US3201421;	;cas	3902-71-4;	;drugbank	DB04571;	;knapsack	C00002502
chebi:128852				(2R,3R)-1-[(3-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		413.941	WLTMADYYAYENMT-LEWJYISDSA-N	InChI=1S/C23H28ClN3O2/c1-2-11-25-22(29)26-15-23(16-26)21(18-8-4-3-5-9-18)20(14-28)27(23)13-17-7-6-10-19(24)12-17/h3-10,12,20-21,28H,2,11,13-16H2,1H3,(H,25,29)/t20-,21+/m0/s1	C23H28ClN3O2	CCCNC(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3=CC(=CC=C3)Cl)CO)C4=CC=CC=C4				lincs	LSM-40404;	;formula	C23H28ClN3O2
chebi:129350				[(3aS,4S,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-8-[2-(4-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		PDJAAYZWMZIDIM-DLNIMUOOSA-N	C1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)C#CC4=CC=C(C=C4)F)CO)CC5=CC6=C(C=C5)OCO6	C28H25FN2O3	InChI=1S/C28H25FN2O3/c29-21-7-3-18(4-8-21)1-2-19-5-9-24-23(13-19)28-22(25(16-32)30-24)11-12-31(28)15-20-6-10-26-27(14-20)34-17-33-26/h3-10,13-14,22,25,28,30,32H,11-12,15-17H2/t22-,25+,28-/m0/s1	456.509				lincs	LSM-40901;	;formula	C28H25FN2O3
chebi:8912				Rugosinone		COc1ccc(C(=O)c2nccc3cc4OCOc4cc23)c(O)c1OC	MMPVUYPJIFYAEK-UHFFFAOYSA-N	353.326	C19H15NO6	InChI=1S/C19H15NO6/c1-23-13-4-3-11(18(22)19(13)24-2)17(21)16-12-8-15-14(25-9-26-15)7-10(12)5-6-20-16/h3-8,22H,9H2,1-2H3	Rugosinone				cas	73609-04-8;	;kegg	C09634;	;knapsack	C00001913	C00024767;	;formula	C19H15NO6
chebi:126061				N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methoxyethyl)-3-pyridinecarboxamide		397.468	InChI=1S/C22H27N3O4/c1-16(27)25-19(21(20(25)15-26)17-7-4-3-5-8-17)14-24(11-12-29-2)22(28)18-9-6-10-23-13-18/h3-10,13,19-21,26H,11-12,14-15H2,1-2H3/t19-,20+,21-/m1/s1	QFILVVKSXIQKON-QHAWAJNXSA-N	C22H27N3O4	CC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CN(CCOC)C(=O)C3=CN=CC=C3				lincs	LSM-37628;	;formula	C22H27N3O4
chebi:83856				dalpatein(1-)		COc1cc2OCOc2cc1-c1coc2cc([O-])c(OC)cc2c1=O	341.29220	dalpatein	6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-olate	C18H13O7	InChI=1S/C18H14O7/c1-21-13-6-17-16(24-8-25-17)3-9(13)11-7-23-14-5-12(19)15(22-2)4-10(14)18(11)20/h3-7,19H,8H2,1-2H3/p-1	GYUPEJCNVAKZSU-UHFFFAOYSA-M				formula	C18H13O7
chebi:103751				1-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		598.750	STYUMYTXFXXJJW-UMLQYNHOSA-N	InChI=1S/C33H47FN4O5/c1-22-18-38(23(2)21-39)32(40)29-17-28(36-33(41)35-27-12-10-26(34)11-13-27)14-15-30(29)43-24(3)7-5-6-16-42-31(22)20-37(4)19-25-8-9-25/h10-15,17,22-25,31,39H,5-9,16,18-21H2,1-4H3,(H2,35,36,41)/t22-,23+,24-,31-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4CC4	C33H47FN4O5		chebi:24995		lincs	LSM-15095;	;formula	C33H47FN4O5
chebi:112126				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		483.604	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C	XOGLRDBIQQOPTC-XLNZFTOWSA-N	C26H37N5O4	InChI=1S/C26H37N5O4/c1-6-7-25(32)29-21-8-9-23-22(10-21)26(33)30(4)15-24(34-5)18(2)13-31(19(3)16-35-23)14-20-11-27-17-28-12-20/h8-12,17-19,24H,6-7,13-16H2,1-5H3,(H,29,32)/t18-,19+,24+/m0/s1		chebi:24995		lincs	LSM-23538;	;formula	C26H37N5O4
chebi:16112		chebi:3625	chebi:23145	chebi:13972		chlorogenic acid		Caffeoyl quinic acid	3-Caffeoylquinic acid	O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O	354.30870	InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1	CWVRJTMFETXNAD-JUHZACGLSA-N	3-O-Caffeoylquinic acid	Chlorogenic acid	edit(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid	[1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid	5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid	3-(3,4-Dihydroxycinnamoyl)quinic acid	C16H18O9	Chlorogenate	trans-5-O-Caffeoyl-D-quinate		chebi:36087		wikipedia	Chlorogenic_acid;	;kegg	C00852;	;hmdb	HMDB03164;	;formula	C16H18O9;	;cas	327-97-9;	;pmid	16507475	22770225;	;metacyc	CAFFEOYLQUINATE;	;knapsack	C00002724;	;reaxys	2017157
chebi:113070				N-[[(5-methyl-1H-pyrazol-3-yl)amino]-oxomethyl]-3-(1,1,2,2-tetrafluoroethoxy)benzamide		C14H12F4N4O3	360.264	XWJGHYGODJVHOT-UHFFFAOYSA-N	InChI=1S/C14H12F4N4O3/c1-7-5-10(22-21-7)19-13(24)20-11(23)8-3-2-4-9(6-8)25-14(17,18)12(15)16/h2-6,12H,1H3,(H3,19,20,21,22,23,24)	CC1=CC(=NN1)NC(=O)NC(=O)C2=CC(=CC=C2)OC(C(F)F)(F)F		chebi:22723		lincs	LSM-24480;	;formula	C14H12F4N4O3
chebi:94977				LSM-6198		696.845	InChI=1S/C30H28N6O6S4/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)45-43-27)26-12-28-22(40)34(2)30(14-38,46-44-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h3-10,19-20,31-32,37-38H,11-14H2,1-2H3	PZPPOCZWRGNKIR-UHFFFAOYSA-N	CN1C(=O)C23CC4(C(N2C(=O)C1(SS3)CO)NC5=CC=CC=C54)C67CC89C(=O)N(C(C(=O)N8C6NC%10=CC=CC=C7%10)(SS9)CO)C	C30H28N6O6S4				lincs	LSM-6198;	;formula	C30H28N6O6S4
chebi:128586				(2R)-2-[(4R,5R)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C28H33FN2O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3)O[C@H]1CN(C)CC4=CC(=CC=C4)F)[C@H](C)CO	512.638	PQKQYADLQUPHGU-GNMOFYLKSA-N	InChI=1S/C28H33FN2O4S/c1-20-16-31(21(2)19-32)36(33,34)28-13-12-24(23-9-5-4-6-10-23)15-26(28)35-27(20)18-30(3)17-22-8-7-11-25(29)14-22/h4-15,20-21,27,32H,16-19H2,1-3H3/t20-,21-,27+/m1/s1				lincs	LSM-40140;	;formula	C28H33FN2O4S
chebi:72458				oxythiamine(1+) pyrophosphate		3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium	oxythiamine(1+) diphosphate	InChI=1S/C12H17N3O8P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-15(8)6-10-5-13-9(2)14-12(10)16/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,16,17,18,19,20,21)/p+1	FBFAORFKQFQJGN-UHFFFAOYSA-O	Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(O)n1	426.29900	oxythiamine diphosphate	C12H18N3O8P2S	oxythiamine pyrophosphate				pdbechem	D2X;	;reaxys	4048730;	;formula	C12H18N3O8P2S
chebi:81125				Coryneine		196.26610	C11H18NO2	C[N+](C)(C)CCc1ccc(O)c(O)c1	VDTBORSEFUUDTP-UHFFFAOYSA-O	InChI=1S/C11H17NO2/c1-12(2,3)7-6-9-4-5-10(13)11(14)8-9/h4-5,8H,6-7H2,1-3H3,(H-,13,14)/p+1		chebi:33567		cas	7224-66-0;	;kegg	C17486;	;formula	C11H18NO2
chebi:16160		chebi:12699	chebi:7704	chebi:21975	chebi:12723		O-succinyl-L-homoserine		O-Succinyl-L-homoserine	C8H13NO6	(2S)-2-amino-4-(3-carboxypropanoyloxy)butanoic acid	O-Succinylhomoserine	O-succinyl-L-homoserine	GNISQJGXJIDKDJ-YFKPBYRVSA-N	219.19190	O4-Succinyl-L-homoserine	N[C@@H](CCOC(=O)CCC(O)=O)C(O)=O	InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1		chebi:21976		kegg	C01118;	;formula	C8H13NO6;	;cas	1492-23-5;	;metacyc	O-SUCCINYL-L-HOMOSERINE;	;reaxys	1973467;	;knapsack	C00019621;	;pmid	24291053	22855027	14607989	2405903
chebi:84687				alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/16:0)		C52H97NO18	MGOOTGNGBOPVIV-VVNLPLDBSA-N	Gb3(d18:1/16:0)	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	InChI=1S/C52H97NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(57)35(53-40(58)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-66-50-46(64)43(61)48(38(32-55)68-50)71-52-47(65)44(62)49(39(33-56)69-52)70-51-45(63)42(60)41(59)37(31-54)67-51/h27,29,35-39,41-52,54-57,59-65H,3-26,28,30-34H2,1-2H3,(H,53,58)/b29-27+/t35-,36+,37+,38+,39+,41-,42-,43+,44+,45+,46+,47+,48+,49-,50+,51+,52-/m0/s1	N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexadecanamide	1024.32250		chebi:36508		formula	C52H97NO18;	;lipid_maps_instance	LMSP0502AA01
chebi:60531				flavin(1-)		C12H8N4O2R	Cc1cc2nc3c(nc(=O)[n-]c3=O)n([*])c2cc1C	an oxidized flavin	240.21750				formula	C12H8N4O2R
chebi:91639				2-(octylamino)-1-[4-(propan-2-ylthio)phenyl]-1-propanol		BFCDFTHTSVTWOG-UHFFFAOYSA-N	C20H35NOS	CCCCCCCCNC(C)C(C1=CC=C(C=C1)SC(C)C)O	337.565	InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3				lincs	LSM-1469;	;formula	C20H35NOS
chebi:57835				glutathionylspermidinium(2+)		436.57000	glutathionylspermidine	glutathionylspermidinium dication	C17H36N6O5S	NEDQLXHBVHSKNV-STQMWFEESA-P	N-[(4S)-4-azaniumyl-4-carboxylatobutanoyl]-L-cysteinyl-N-{3-[(4-azaniumylbutyl)azaniumyl]propyl}glycinamide	[NH3+]CCCC[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C([O-])=O	InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/p+2/t12-,13-/m0/s1				formula	C17H36N6O5S
chebi:2120				cardol		C21H36O2	CCCCCCCCCCCCCCCc1cc(O)cc(O)c1	InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3	5-n-pentadecylresorcinol	PDR	adipostatin A	Cardol	320.50934	5-Pentadecylresorcinol	KVVSCMOUFCNCGX-UHFFFAOYSA-N	5-pentadecylbenzene-1,3-diol		chebi:52679		wikipedia	Adipostatin_A;	;beilstein	1982742;	;kegg	C10809;	;formula	C21H36O2;	;cas	3158-56-3;	;pmid	21462031	1500355	3742608	2939241	16506814;	;knapsack	C00002662
chebi:112332				N'-[(5-nitro-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-2,3-dihydro-1,4-benzodioxin-3-carbohydrazide		InChI=1S/C16H13N3O6/c20-15-10(4-3-5-11(15)19(22)23)8-17-18-16(21)14-9-24-12-6-1-2-7-13(12)25-14/h1-8,14,17H,9H2,(H,18,21)	C16H13N3O6	MXNRXERHCNNLQY-UHFFFAOYSA-N	343.292	C1C(OC2=CC=CC=C2O1)C(=O)NNC=C3C=CC=C(C3=O)[N+](=O)[O-]				lincs	LSM-23744;	;formula	C16H13N3O6
chebi:67160				alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc		GVABRQDZDOQHHU-VQOQPUTESA-N	C66H111N3O47	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H]5O)[C@H](NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAc	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	1698.57940	alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosamine	Fuca1-2Galb1-4(Fuca1-3)GlcNAcb1-3Galb1-4(Fuca1-3)GlcNAcb1-3Galb1-4(Fuca1-3)GlcNAcb	InChI=1S/C66H111N3O47/c1-14-30(79)37(86)42(91)60(98-14)111-51-27(67-18(5)76)57(97)102-24(11-73)48(51)108-64-46(95)54(35(84)22(9-71)103-64)114-58-28(68-19(6)77)52(112-61-43(92)38(87)31(80)15(2)99-61)49(25(12-74)106-58)109-65-47(96)55(36(85)23(10-72)104-65)115-59-29(69-20(7)78)53(113-62-44(93)39(88)32(81)16(3)100-62)50(26(13-75)107-59)110-66-56(41(90)34(83)21(8-70)105-66)116-63-45(94)40(89)33(82)17(4)101-63/h14-17,21-66,70-75,79-97H,8-13H2,1-7H3,(H,67,76)(H,68,77)(H,69,78)/t14-,15-,16-,17-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54-,55-,56+,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1	alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc				pmid	25568069;	;formula	C66H111N3O47
chebi:111843				1-cyclohexyl-3-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H40N4O4	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C	ZWOJFBYNCHARNU-IXFSTUDKSA-N	460.610	InChI=1S/C25H40N4O4/c1-17-14-28(3)18(2)16-33-22-12-11-20(27-25(31)26-19-9-7-6-8-10-19)13-21(22)24(30)29(4)15-23(17)32-5/h11-13,17-19,23H,6-10,14-16H2,1-5H3,(H2,26,27,31)/t17-,18+,23-/m0/s1		chebi:24995		lincs	LSM-23256;	;formula	C25H40N4O4
chebi:91406				5-chloro-N2-[1-(5-fluoro-2-pyrimidinyl)ethyl]-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine		InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)	348.766	C14H14ClFN8	CC1=CC(=NN1)NC2=NC(=NC=C2Cl)NC(C)C3=NC=C(C=N3)F	PDOQBOJDRPLBQU-UHFFFAOYSA-N				lincs	LSM-1140;	;formula	C14H14ClFN8
chebi:111718				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		561.630	C30H35N5O6	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	InChI=1S/C30H35N5O6/c1-19-16-35(20(2)18-36)29(38)24-6-5-7-25(33-28(37)21-12-14-31-15-13-21)27(24)41-26(19)17-34(3)30(39)32-22-8-10-23(40-4)11-9-22/h5-15,19-20,26,36H,16-18H2,1-4H3,(H,32,39)(H,33,37)/t19-,20+,26+/m1/s1	YPMOLAXPZMKSMS-GOHWNWGWSA-N				lincs	LSM-23132;	;formula	C30H35N5O6
chebi:129776				N-(2-aminophenyl)-N'-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide		InChI=1S/C35H44ClN5O7S/c1-23-20-41(24(2)22-42)35(45)27-10-9-13-30(34(27)48-31(23)21-40(3)49(46,47)26-18-16-25(36)17-19-26)39-33(44)15-6-4-5-14-32(43)38-29-12-8-7-11-28(29)37/h7-13,16-19,23-24,31,42H,4-6,14-15,20-22,37H2,1-3H3,(H,38,43)(H,39,44)/t23-,24+,31-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO	714.274	C35H44ClN5O7S	FLULYEBPWOEKQH-ULPIOCOXSA-N		chebi:35358		lincs	LSM-41327;	;formula	C35H44ClN5O7S
chebi:85809				5alpha-androstane-3beta,6alpha,17beta-triol		C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O	OFAZPSYXUKIJIK-JGRZZSDMSA-N	308.45560	InChI=1S/C19H32O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h11-17,20-22H,3-10H2,1-2H3/t11-,12-,13-,14-,15+,16-,17-,18+,19-/m0/s1	3beta,6alpha,17beta-trihydroxy-5alpha-androstane	(3beta,5alpha,6alpha,17beta)-androstane-3,7,17-triol	C19H32O3	5alpha-androstane-3beta,6alpha,17beta-triol		chebi:35348		cas	49644-04-4;	;pmid	494365;	;formula	C19H32O3
chebi:108153				6-amino-4-[4-(2-amino-2-oxoethoxy)-2-chloro-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylic acid methyl ester		InChI=1S/C18H18ClN3O6/c1-8-15(18(24)26-3)16(10(6-20)17(22)28-8)9-4-12(25-2)13(5-11(9)19)27-7-14(21)23/h4-5,16H,7,22H2,1-3H3,(H2,21,23)	407.806	CC1=C(C(C(=C(O1)N)C#N)C2=CC(=C(C=C2Cl)OCC(=O)N)OC)C(=O)OC	AMTUZINQWIIGLW-UHFFFAOYSA-N	C18H18ClN3O6		chebi:51683		lincs	LSM-19530;	;formula	C18H18ClN3O6
chebi:127478				(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-8-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		FYFMBGLCGCZKSP-ISJBWFOZSA-N	InChI=1S/C28H39N3O4/c1-19-7-5-6-8-24(19)23-13-25-27(29-14-23)35-26(17-30(4)16-22-9-11-34-12-10-22)20(2)15-31(28(25)33)21(3)18-32/h5-8,13-14,20-22,26,32H,9-12,15-18H2,1-4H3/t20-,21-,26+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	C28H39N3O4	481.628				lincs	LSM-39036;	;formula	C28H39N3O4
chebi:124229				4-[[[(2R,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C27H37N3O5/c1-18-14-30(19(2)17-31)26(32)13-22-12-23(28(3)4)10-11-24(22)35-25(18)16-29(5)15-20-6-8-21(9-7-20)27(33)34/h6-12,18-19,25,31H,13-17H2,1-5H3,(H,33,34)/t18-,19-,25+/m1/s1	483.601	C27H37N3O5	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@H](C)CO	AULWKOGNKWVKDZ-RRQZXNHTSA-N		chebi:22723		lincs	LSM-35671;	;formula	C27H37N3O5
chebi:41232				(4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide		C12H21N3O5S3	[H]N([H])S(=O)(=O)c1sc2c(c1[H])[C@@]([H])(N([H])C([H])([H])C([H])([H])[H])C([H])([H])N(C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H])S2(=O)=O	InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-6-20-4-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1	BHFKHYVXDQDFSR-JTQLQIEISA-N	383.51036	(4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide		chebi:35358		pdbechem	BZU;	;formula	C12H21N3O5S3
chebi:113639				1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		511.614	InChI=1S/C27H37N5O5/c1-17(2)28-26(35)29-21-11-12-23-22(13-21)25(34)32(19(4)16-33)14-18(3)24(37-23)15-31(5)27(36)30-20-9-7-6-8-10-20/h6-13,17-19,24,33H,14-16H2,1-5H3,(H,30,36)(H2,28,29,35)/t18-,19-,24-/m1/s1	YWOLVGYTMULQAH-KHCICDEESA-N	C27H37N5O5	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@H](C)CO				lincs	LSM-25071;	;formula	C27H37N5O5
chebi:16283		chebi:21278	chebi:6209	chebi:13097		L-cystine		L-cystine	E921	240.30256	N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O	C6H12N2O4S2	oxidized L-cysteine	bis(beta-amino-beta-carboxyethyl) disulfide	(R,R)-3,3'-dithiobis(2-aminopropanoic acid)	InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1	(R-(R*,R*))-3,3'-Dithiobis(2-aminopropanoic acid)	L-Cystine	(2R,2'R)-3,3'-disulfanediylbis(2-aminopropanoic acid)	LEVWYRKDKASIDU-IMJSIDKUSA-N	beta,beta'-dithiodialanine	L-alpha-Diamino-beta-dithiolactic acid	3,3'-Dithiobis-L-alanine	L-Dicysteine	beta,beta'-diamino-beta,beta'-dicarboxydiethyl disulfide		chebi:83822	chebi:17376		beilstein	1728094;	;kegg	D03636	C00491;	;hmdb	HMDB00192;	;gmelin	397179;	;formula	C6H12N2O4S2;	;cas	56-89-3;	;drugbank	DB00138;	;reaxys	1728094;	;knapsack	C00001352;	;pmid	24327171	24264736
chebi:4433				Deoxytubulosine		InChI=1S/C29H37N3O2/c1-4-18-17-32-12-10-19-15-27(33-2)28(34-3)16-23(19)26(32)14-20(18)13-25-29-22(9-11-30-25)21-7-5-6-8-24(21)31-29/h5-8,15-16,18,20,25-26,30-31H,4,9-14,17H2,1-3H3/t18-,20-,25+,26-/m0/s1	C29H37N3O2	Deoxytubulosine	AVJZNOIWPGXYKM-LXFCCGDJSA-N	459.624	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccccc21				kegg	C11817;	;formula	C29H37N3O2
chebi:96462				N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide		514.639	InChI=1S/C26H34N4O5S/c1-18(2)7-6-8-21-9-10-25-23(13-21)35-24(16-29(5)26(32)22-14-27-11-12-28-22)19(3)15-30(20(4)17-31)36(25,33)34/h9-14,18-20,24,31H,7,15-17H2,1-5H3/t19-,20+,24-/m0/s1	C26H34N4O5S	ALBVOUUIQWHTKA-ROKPMTFOSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@H]1CN(C)C(=O)C3=NC=CN=C3)[C@H](C)CO		chebi:37622		lincs	LSM-7841;	;formula	C26H34N4O5S
chebi:33033		chebi:19754	chebi:1262		2-oxopentanoic acid		2-ketopentanoic acid	2-oxopentanoic acid	2-oxovaleric acid	alpha-ketovaleric acid	2-Oxopentanoic acid	KDVFRMMRZOCFLS-UHFFFAOYSA-N	2-Oxovalerate	InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)	alpha-Ketovaleric acid	C5H8O3	CCCC(=O)C(O)=O	116.11522		chebi:25799	chebi:35910		cas	1821-02-9;	;kegg	C06255;	;hmdb	HMDB01865;	;formula	C5H8O3;	;lipid_maps_instance	LMFA01060004;	;beilstein	635884;	;pmid	10872864	11482739;	;reaxys	635884
chebi:113663				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1-methyl-4-imidazolesulfonamide		C20H29N5O5S	KOTZITAVGRXIOH-GRDNDAEWSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CNC)[C@@H](C)CO	451.542	InChI=1S/C20H29N5O5S/c1-13-9-25(14(2)11-26)20(27)15-6-5-7-16(19(15)30-17(13)8-21-3)23-31(28,29)18-10-24(4)12-22-18/h5-7,10,12-14,17,21,23,26H,8-9,11H2,1-4H3/t13-,14-,17+/m0/s1		chebi:35358		lincs	LSM-25095;	;formula	C20H29N5O5S
chebi:68862				variecoxanthone C		InChI=1S/C25H28O6/c1-13(2)8-9-29-23-14(3)10-18-20(16(23)12-26)22(28)21-17(27)7-6-15(24(21)30-18)11-19-25(4,5)31-19/h6-8,10,19,26-27H,9,11-12H2,1-5H3	424.48620	5-[(3,3-dimethyloxiran-2-yl)methyl]-8-hydroxy-1-(hydroxymethyl)-3-methyl-2-[(3-methylbut-2-en-1-yl)oxy]-9H-xanthen-9-one	ROWGCYHEZVANDZ-UHFFFAOYSA-N	CC(C)=CCOc1c(C)cc2oc3c(CC4OC4(C)C)ccc(O)c3c(=O)c2c1CO	C25H28O6		chebi:32955	chebi:51149	chebi:33857		pmid	15612624	1170193;	;formula	C25H28O6
chebi:47353				5-chloro-N-[4-(methylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine		5-chloro-N-[4-(methylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine	InChI=1S/C13H11ClN4O2S/c1-21(19,20)10-4-2-9(3-5-10)16-13-8-11(14)17-12-6-7-15-18(12)13/h2-8,16H,1H3	C13H11ClN4O2S	[H]N(c1c([H])c([H])c(c([H])c1[H])S(=O)(=O)C([H])([H])[H])c1c([H])c(Cl)nc2c([H])c([H])nn12	LVNXHNRYPADEAD-UHFFFAOYSA-N	(5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFONYLPHENYL)AMINE	322.77090				pdbechem	CT7;	;formula	C13H11ClN4O2S
chebi:19783				2-trans,6-cis,10-trans,14-trans-geranylfarnesyl diphosphate		2-trans,6-cis,10-trans,14-trans-geranylfarnesyl diphosphate		chebi:24228		
chebi:79975				[Cytochrome c]-N(omega)-methylarginine		213.23700	C8H15N5O2	CNC(=N)NCCC[C@H](NC([*])=O)C(=O)N[*]				kegg	C15529;	;formula	C8H15N5O2
chebi:64420				UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminoheptanedioate-D-alanine(4-)		1118.83620	C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O	C38H56N8O27P2	GTTWNLXGSDZECO-YQQWFQAASA-J	InChI=1S/C38H60N8O27P2/c1-14(30(54)44-20(36(61)62)8-9-23(49)43-19(7-5-6-18(39)35(59)60)32(56)41-15(2)34(57)58)40-31(55)16(3)69-29-25(42-17(4)48)37(71-21(12-47)27(29)52)72-75(66,67)73-74(64,65)68-13-22-26(51)28(53)33(70-22)46-11-10-24(50)45-38(46)63/h10-11,14-16,18-22,25-29,33,37,47,51-53H,5-9,12-13,39H2,1-4H3,(H,40,55)(H,41,56)(H,42,48)(H,43,49)(H,44,54)(H,57,58)(H,59,60)(H,61,62)(H,64,65)(H,66,67)(H,45,50,63)/p-4/t14-,15+,16?,18+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,37?/m0/s1		chebi:35257		metacyc	UDP-MURNAC-TETRAPEPTIDE;	;formula	C38H56N8O27P2
chebi:65161				Man-1-2-Ins-1-P-Cer(t18:0/26:0)(1-)		InChI=1S/C56H110NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(60)57-42(46(61)43(59)38-36-34-32-30-28-16-14-12-10-8-6-4-2)41-71-75(69,70)74-55-52(67)50(65)49(64)51(66)54(55)73-56-53(68)48(63)47(62)44(40-58)72-56/h42-44,46-56,58-59,61-68H,3-41H2,1-2H3,(H,57,60)(H,69,70)/p-1/t42-,43?,44+,46-,47+,48-,49+,50+,51-,52+,53-,54+,55+,56?/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC	1099.43490	C56H109NO17P	KMUBDVORXSDBQY-FVBHBDHUSA-M	(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl phosphate		chebi:64997		formula	C56H109NO17P
chebi:130156				1-[(1S)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-2-methoxyethanone		InChI=1S/C27H32ClN3O4/c1-34-16-24(33)30-11-9-27(10-12-30)17-31(14-18-5-3-4-6-21(18)28)23(15-32)26-25(27)20-8-7-19(35-2)13-22(20)29-26/h3-8,13,23,29,32H,9-12,14-17H2,1-2H3/t23-/m1/s1	PGTSYWHDAVLXFN-HSZRJFAPSA-N	COCC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=CC=C5Cl	498.015	C27H32ClN3O4				lincs	LSM-41706;	;formula	C27H32ClN3O4
chebi:62793				3-decaprenyl-4,5-dihydroxybenzoate		InChI=1S/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/p-1/b44-23+,45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+	HGWUGDIATLOPBN-BHZQGFRMSA-M	all-trans-3-decaprenyl-4,5-dihydroxybenzoate	3,4-dihydroxy-5-decaprenylbenzoate	C57H85O4	3-[(2E,6E,10E,14E,18E,22E,26E,30E,34EE)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4,5-dihydroxybenzoate	3,4-dihydroxy-5-all-trans-decaprenylbenzoate	3-(3,7,11,15,19,23,27,31,35,39-decamethyltetracosa-2,6,10,14,18,22,26,30,34,38-decaenyl)-4,5-dihydroxybenzoate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C([O-])=O	all-trans-3,4-dihydroxy-5-decaprenylbenzoate	834.28240		chebi:36084		formula	C57H85O4
chebi:30373				hexaamminenickel(2+)		InChI=1S/6H3N.Ni/h6*1H3;/q;;;;;;+2	H18N6Ni	hexaamminenickel(II)	160.87676	hexaamminenickel(2+)	CPZZEOWMWRFVMP-UHFFFAOYSA-N	[Ni(NH3)6](2+)	[H][N]([H])([H])[Ni++]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]				gmelin	49717;	;molbase	201;	;formula	H18N6Ni
chebi:126996				[(8R,9R,10S)-9-[4-(2-methylphenyl)phenyl]-6-(phenylmethyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		TYDVUMQVQAFQQR-ZGIBFIJWSA-N	C29H34N2O3S	490.659	InChI=1S/C29H34N2O3S/c1-22-9-5-6-12-26(22)24-13-15-25(16-14-24)29-27-19-30(17-7-8-18-31(27)28(29)20-32)35(33,34)21-23-10-3-2-4-11-23/h2-6,9-16,27-29,32H,7-8,17-21H2,1H3/t27-,28+,29+/m0/s1	CC1=CC=CC=C1C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)S(=O)(=O)CC5=CC=CC=C5				lincs	LSM-38559;	;formula	C29H34N2O3S
chebi:125821				N-[[(2S,3S,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-2-pyridinecarboxamide		C20H23N3O4	369.415	InChI=1S/C20H23N3O4/c1-27-13-18(25)23-16(11-22-20(26)15-9-5-6-10-21-15)19(17(23)12-24)14-7-3-2-4-8-14/h2-10,16-17,19,24H,11-13H2,1H3,(H,22,26)/t16-,17-,19+/m1/s1	COCC(=O)N1[C@@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3	GTTXVUOBMUATPQ-LMMKCTJWSA-N				lincs	LSM-37389;	;formula	C20H23N3O4
chebi:128457				N-[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylbenzenesulfonamide		YDVGKUJDDDVPAV-GLDPYIMESA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO	489.630	C25H35N3O5S	InChI=1S/C25H35N3O5S/c1-18-15-28(19(2)17-29)25(30)14-20-13-21(26(3)4)11-12-23(20)33-24(18)16-27(5)34(31,32)22-9-7-6-8-10-22/h6-13,18-19,24,29H,14-17H2,1-5H3/t18-,19+,24-/m0/s1		chebi:35358		lincs	LSM-40012;	;formula	C25H35N3O5S
chebi:19891				3,4-dihydroxyphenylpyruvic acid		3,4-dihydroxy-alpha-oxobenzenepropanoic acid	LQQFFJFGLSKYIR-UHFFFAOYSA-N	OC(=O)C(=O)Cc1ccc(O)c(O)c1	196.15680	C9H8O5	3-(3,4-dihydroxyphenyl)-2-oxopropanoic acid	DHPPA	3,4-Dihydroxyphenylpyruvate	InChI=1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)		chebi:35910		cas	4228-66-4;	;kegg	C04045;	;formula	C9H8O5;	;beilstein	2695044;	;pmid	7164823	8773780;	;reaxys	2695044
chebi:111457				5-bromo-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-methyl-2-thiophenesulfonamide		CHVHRZFXPOOKIM-UHFFFAOYSA-N	InChI=1S/C15H15BrN2O3S2/c1-17(23(20,21)15-7-6-13(16)22-15)10-14(19)18-9-8-11-4-2-3-5-12(11)18/h2-7H,8-10H2,1H3	CN(CC(=O)N1CCC2=CC=CC=C21)S(=O)(=O)C3=CC=C(S3)Br	415.327	C15H15BrN2O3S2				lincs	LSM-22913;	;formula	C15H15BrN2O3S2
chebi:76210				4-\{bis[4-(dimethylamino)phenyl]methyl\}phenol		ZTXGOUSDKAXJJB-UHFFFAOYSA-N	InChI=1S/C23H26N2O/c1-24(2)20-11-5-17(6-12-20)23(19-9-15-22(26)16-10-19)18-7-13-21(14-8-18)25(3)4/h5-16,23,26H,1-4H3	C23H26N2O	4-hydroxy-4',4''-(dimethylamino)triphenylmethane	4-{bis[4-(dimethylamino)phenyl]methyl}phenol	(4-hydroxyphenyl)bis(4-dimethylaminophenyl)methane	346.46530	CN(C)c1ccc(cc1)C(c1ccc(O)cc1)c1ccc(cc1)N(C)C				cas	652-46-0;	;pdbechem	1OM;	;reaxys	2992513;	;formula	C23H26N2O
chebi:88837				Hexyl dodecanoate		C18H36O2	Hexyl dodecanoic acid	CCCCCCCCCCCC(=O)OCCCCCC	hexyl dodecanoate	CMBYOWLFQAFZCP-UHFFFAOYSA-N	284.478	InChI=1S/C18H36O2/c1-3-5-7-9-10-11-12-13-14-16-18(19)20-17-15-8-6-4-2/h3-17H2,1-2H3		chebi:35748		hmdb	HMDB61946;	;pmid	20809147	22238638;	;formula	C18H36O2
chebi:124589				1-[[(2R,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO	484.589	C26H36N4O5	InChI=1S/C26H36N4O5/c1-17-14-30(18(2)16-31)25(32)21-8-7-9-22(28(3)4)24(21)35-23(17)15-29(5)26(33)27-19-10-12-20(34-6)13-11-19/h7-13,17-18,23,31H,14-16H2,1-6H3,(H,27,33)/t17-,18+,23-/m0/s1	VOLWMNYWHGFNTD-IXFSTUDKSA-N				lincs	LSM-36031;	;formula	C26H36N4O5
chebi:86942				Sinapyl alcohol diacetate		InChI=1S/C15H18O6/c1-10(16)20-7-5-6-12-8-13(18-3)15(21-11(2)17)14(9-12)19-4/h5-6,8-9H,7H2,1-4H3/b6-5+	CC(=O)OC/C=C/C1=CC(=C(C(=C1)OC)OC(C)=O)OC	C15H18O6	VLXLYQXJSJPOHH-AATRIKPKSA-N	294.110338296		chebi:36054		formula	C15H18O6
chebi:107621				2-cyano-3-[5-(dimethylamino)-2-furanyl]-N-(phenylmethyl)-2-propenamide		InChI=1S/C17H17N3O2/c1-20(2)16-9-8-15(22-16)10-14(11-18)17(21)19-12-13-6-4-3-5-7-13/h3-10H,12H2,1-2H3,(H,19,21)	295.336	KSEMQYWKFQVZIB-UHFFFAOYSA-N	CN(C)C1=CC=C(O1)C=C(C#N)C(=O)NCC2=CC=CC=C2	C17H17N3O2		chebi:23665		lincs	LSM-18977;	;formula	C17H17N3O2
chebi:106742				(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		KFCLPYACNRFGCM-AVJFOWIRSA-N	InChI=1S/C27H47N3O4/c1-8-14-29(7)18-26-20(2)17-30(21(3)19-31)27(32)24-16-23(28(5)6)12-13-25(24)34-22(4)11-9-10-15-33-26/h12-13,16,20-22,26,31H,8-11,14-15,17-19H2,1-7H3/t20-,21+,22+,26+/m0/s1	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C	477.681	C27H47N3O4		chebi:24995		lincs	LSM-18097;	;formula	C27H47N3O4
chebi:16257		chebi:12097	chebi:2104	chebi:12094	chebi:20533		5-O-(1-carboxyvinyl)-3-phosphoshikimic acid		InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7-,8+/m1/s1	324.17800	QUTYKIXIUDQOLK-PRJMDXOYSA-N	5-O-(1-Carboxyvinyl)-3-phosphoshikimate	C10H13O10P	O5-(1-carboxyvinyl)-3-phosphoshikimate	O5-(1-Carboxyvinyl)-3-phosphoshikimate	(3R,4S,5R)-5-(1-carboxyethenyloxy)-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid	5-O-(1-carboxyvinyl)-3-phosphoshikimate	O[C@H]1[C@@H](CC(=C[C@H]1OP(O)(O)=O)C(O)=O)OC(=C)C(O)=O		chebi:35692		pdbechem	EPS;	;kegg	C01269;	;knapsack	C00007627;	;pmid	17586643;	;formula	C10H13O10P
chebi:59301				(R)-bromazine		InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/t17-/m1/s1	(R)-2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine	C17H20BrNO	NUNIWXHYABYXKF-QGZVFWFLSA-N	CN(C)CCO[C@H](c1ccccc1)c1ccc(Br)cc1	(R)-bromodiphenhydramine	(R)-beta-dimethylaminoethyl p-bromobenzhydryl ether	2-[(R)-(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine	(R)-beta-(p-bromobenzhydryloxy)ethyldimethylamine	334.25100		chebi:59177		formula	C17H20BrNO
chebi:83011				(2S)-2,6-dimethylheptyl sulfate		C9H19O4S	223.31000	CC(C)CCC[C@H](C)COS([O-])(=O)=O	InChI=1S/C9H20O4S/c1-8(2)5-4-6-9(3)7-13-14(10,11)12/h8-9H,4-7H2,1-3H3,(H,10,11,12)/p-1/t9-/m0/s1	LICTUMJMBMBMQH-VIFPVBQESA-M		chebi:83107		pmid	16462083;	;formula	C9H19O4S
chebi:106229				N-[[(4S,5S)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		594.653	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@@H](C)CO	C31H31FN2O7S	JDSMWWFCTGPOGF-LRZFZUCMSA-N	InChI=1S/C31H31FN2O7S/c1-20-16-34(21(2)18-35)42(37,38)30-13-9-22(8-10-23-6-4-5-7-25(23)32)14-28(30)41-29(20)17-33(3)31(36)24-11-12-26-27(15-24)40-19-39-26/h4-7,9,11-15,20-21,29,35H,16-19H2,1-3H3/t20-,21-,29+/m0/s1				lincs	LSM-17590;	;formula	C31H31FN2O7S
chebi:93897				N-[(4-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-methyl-2-pyridinamine		CC1=CC(=NC=C1)NC(C2=CC=C(C=C2)Cl)C3=C(NC4=CC=CC=C43)C	InChI=1S/C22H20ClN3/c1-14-11-12-24-20(13-14)26-22(16-7-9-17(23)10-8-16)21-15(2)25-19-6-4-3-5-18(19)21/h3-13,22,25H,1-2H3,(H,24,26)	C22H20ClN3	NFJXZWXCLRCTGM-UHFFFAOYSA-N	361.868				lincs	LSM-4474;	;formula	C22H20ClN3
chebi:85348				11,12-saturated fatty acyl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC[*]	C33H57N7O17P3SR		chebi:37554		formula	C33H57N7O17P3SR
chebi:61346				achromobactin		1-[1-carboxylato-3-({(3R)-3-carboxylato-5-[2-(2-carboxylato-2-hydroxy-5-oxopyrrolidin-1-yl)ethoxy]-3-hydroxy-5-oxopentanoyl}amino)propyl]-2-hydroxy-5-oxopyrrolidine-2-carboxylate	JIVPNYWQBCSFIL-MAVSXWESSA-J	O[C@](CC(=O)NCCC(N1C(=O)CCC1(O)C([O-])=O)C([O-])=O)(CC(=O)OCCN1C(=O)CCC1(O)C([O-])=O)C([O-])=O	587.44440	InChI=1S/C22H29N3O16/c26-12(23-6-3-11(16(30)31)25-14(28)2-5-22(25,40)19(36)37)9-20(38,17(32)33)10-15(29)41-8-7-24-13(27)1-4-21(24,39)18(34)35/h11,38-40H,1-10H2,(H,23,26)(H,30,31)(H,32,33)(H,34,35)(H,36,37)/p-4/t11?,20-,21?,22?/m1/s1	C22H25N3O16		chebi:35754		metacyc	CPD-9986;	;formula	C22H25N3O16;	;pmid	10928541
chebi:111067				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		C30H45N3O6S	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3	575.762	InChI=1S/C30H45N3O6S/c1-22-19-33(23(2)21-34)30(35)27-18-25(31(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-32(6)40(36,37)26-13-8-7-9-14-26/h7-9,13-16,18,22-24,29,34H,10-12,17,19-21H2,1-6H3/t22-,23+,24+,29+/m1/s1	GPFIDTWNGXWRJK-MSCBGTKOSA-N		chebi:24995		lincs	LSM-22510;	;formula	C30H45N3O6S
chebi:44132				2-amino-4-fluoro-5-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-1,3-thiazol-2-ylbenzamide		2-amino-4-fluoro-5-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-1,3-thiazol-2-ylbenzamide	InChI=1S/C14H12FN5OS2/c1-20-4-2-18-14(20)23-11-6-8(10(16)7-9(11)15)12(21)19-13-17-3-5-22-13/h2-7H,16H2,1H3,(H,17,19,21)	YUCYMQBDBXVNCE-UHFFFAOYSA-N	2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)SULFANYL]-N-(1,3-THIAZOL-2-YL)BENZAMIDE	349.40858	[H]N([H])c1c([H])c(F)c(Sc2nc([H])c([H])n2C([H])([H])[H])c([H])c1C(=O)N([H])c1nc([H])c([H])s1	C14H12FN5OS2		chebi:22702		pdbechem	MRK;	;formula	C14H12FN5OS2
chebi:106987				1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		GMYAYTAKTSTYEI-STFWXSJUSA-N	C31H43F3N4O5	608.693	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C	InChI=1S/C31H43F3N4O5/c1-20-17-38(21(2)19-39)29(40)26-16-25(36-30(41)35-24-11-9-23(10-12-24)31(32,33)34)13-14-27(26)43-22(3)8-6-7-15-42-28(20)18-37(4)5/h9-14,16,20-22,28,39H,6-8,15,17-19H2,1-5H3,(H2,35,36,41)/t20-,21-,22-,28-/m0/s1		chebi:24995		lincs	LSM-18341;	;formula	C31H43F3N4O5
chebi:111126				4-fluoro-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		565.699	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC	InChI=1S/C28H40FN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20-,21+,27+/m0/s1	C28H40FN3O6S	OPIQAKQROYPQNZ-FRUANSSVSA-N		chebi:24995		lincs	LSM-22569;	;formula	C28H40FN3O6S
chebi:69210				tumonoic acid E		325.44300	InChI=1S/C18H31NO4/c1-5-6-8-12(2)11-13(3)16(20)14(4)17(21)19-10-7-9-15(19)18(22)23/h11-12,14-16,20H,5-10H2,1-4H3,(H,22,23)/b13-11+/t12?,14-,15-,16-/m0/s1	1-[(2S,3R,4E)-3-Hydroxy-2,4,6-trimethyl-4-decenoyl]-L-proline	CCCCC(C)\\C=C(/C)[C@H](O)[C@H](C)C(=O)N1CCC[C@H]1C(O)=O	C18H31NO4	UUFOMZNZQYHUJH-UKUODDPASA-N		chebi:51569		pmid	21751786;	;formula	C18H31NO4
chebi:58466				2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate(2-)		C68H127N2O20P	HLDJGHAAKRKPAV-QDORLFPLSA-L	1323.71110	2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate dianion	2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphonato-alpha-D-glucopyranose	lipid A disaccharide	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC	InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/p-2/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1				formula	C68H127N2O20P
chebi:122659				4-fluoro-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		479.567	InChI=1S/C23H30FN3O5S/c1-15-12-25-16(2)14-32-21-11-18(26-33(29,30)19-8-5-17(24)6-9-19)7-10-20(21)23(28)27(3)13-22(15)31-4/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16+,22+/m0/s1	VMJMIMLZIZXOHC-WJONJSRFSA-N	C23H30FN3O5S	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-34102;	;formula	C23H30FN3O5S
chebi:116945				2-(3-chlorophenyl)-9-[4-(2-pyrazinyl)-1-piperazinyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline		InChI=1S/C24H24ClN7/c25-18-5-3-4-17(14-18)21-15-22-28-20-7-2-1-6-19(20)24(32(22)29-21)31-12-10-30(11-13-31)23-16-26-8-9-27-23/h3-5,8-9,14-16H,1-2,6-7,10-13H2	OGFCBIAVPJCCDX-UHFFFAOYSA-N	C1CCC2=NC3=CC(=NN3C(=C2C1)N4CCN(CC4)C5=NC=CN=C5)C6=CC(=CC=C6)Cl	C24H24ClN7	445.948				lincs	LSM-28394;	;formula	C24H24ClN7
chebi:83886				N-hexacosenoyl-D-galactosylsphingosine		D-galactosyl-N-hexacosenoylsphingosine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC([*])=O	C50H95NO8	N-(hexacosenoyl)-D-galactosyl-sphing-4-enine	D-galactosyl-N-hexacosenoylsphing-4-enine	838.2912	N-hexacosenoyl-D-galactosylsphing-4-enine	C26:1 galactosylceramide		chebi:83866		formula	C50H95NO8
chebi:84441				13(S)-HOTrE		C(CCCC(O)=O)CCC/C=C\\C=C\\[C@H](C/C=C\\CC)O	294.430	(9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid	InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1	C18H30O3	KLLGGGQNRTVBSU-FQSPHKRJSA-N		chebi:72641		reaxys	5336126;	;formula	C18H30O3;	;lipid_maps_instance	LMFA02000051
chebi:115936				2-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		435.558	InChI=1S/C23H37N3O5/c1-7-10-26-12-16(2)21(30-6)13-25(4)23(28)19-9-8-18(24-22(27)15-29-5)11-20(19)31-14-17(26)3/h8-9,11,16-17,21H,7,10,12-15H2,1-6H3,(H,24,27)/t16-,17+,21+/m1/s1	CBUFPLKBNRJCSB-WWMYMODYSA-N	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C	C23H37N3O5		chebi:24995		lincs	LSM-27393;	;formula	C23H37N3O5
chebi:66498				Ys-IV		[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@]1([H])O[C@H](CO)[C@H](O)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	903.05830	DKEFDSJGKPNAQN-DHNDSWACSA-N	C45H74O18	InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-42-39(62-41-37(55)35(53)32(50)28(16-47)59-41)38(33(51)29(17-48)60-42)61-40-36(54)34(52)31(49)27(15-46)58-40/h19-42,46-55H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33+,34+,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1	smilagenin 3-O-beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranoside	(3beta,5beta,25R)-spirostan-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranoside				chemspider	10235500;	;pmid	17675194;	;formula	C45H74O18;	;reaxys	6997619
chebi:123386				N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[[1-(phenylmethyl)-2-imidazolyl]thio]acetamide		CC1=NN=C(S1)NC(=O)CSC2=NC=CN2CC3=CC=CC=C3	345.445	C15H15N5OS2	YANVLEDCDFYZII-UHFFFAOYSA-N	InChI=1S/C15H15N5OS2/c1-11-18-19-14(23-11)17-13(21)10-22-15-16-7-8-20(15)9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,17,19,21)				lincs	LSM-34828;	;formula	C15H15N5OS2
chebi:78891				2,2,2-trifluoro-N-(8-hydroxyoctyl)acetamide		C10H18F3NO2	OCCCCCCCCNC(=O)C(F)(F)F	8-(2,2,2-trifluoroacetamido)octan-1-ol	8-(trifluoroacetamido)-1-octanol	8-trifluoroacetamido-1-octanol	8-(2,2,2-trifluoroacetamido)octanol	8-(2,2,2-trifluoroacetamido)-1-octanol	InChI=1S/C10H18F3NO2/c11-10(12,13)9(16)14-7-5-3-1-2-4-6-8-15/h15H,1-8H2,(H,14,16)	2,2,2-trifluoro-N-(8-hydroxyoctyl)acetamide	241.25060	IUWKQWBSBPVDBT-UHFFFAOYSA-N	8-(trifluoroacetamido)octan-1-ol	8-(N-trifluoroacetamido)octan-1-ol	8-(trifluoroacetamido)octanol		chebi:37622		reaxys	15799760;	;formula	C10H18F3NO2
chebi:109304				4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylamino]benzoic acid		329.311	CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CNC3=CC=C(C=C3)C(=O)O	ADUXQWIKSOSSDH-UHFFFAOYSA-N	C15H15N5O4	InChI=1S/C15H15N5O4/c1-19-12-11(13(21)20(2)15(19)24)17-10(18-12)7-16-9-5-3-8(4-6-9)14(22)23/h3-6,16H,7H2,1-2H3,(H,17,18)(H,22,23)				lincs	LSM-20702;	;formula	C15H15N5O4
chebi:104143				4-[[7-[4-[diethyl(methyl)ammonio]butoxy]-9-oxo-2-fluorenyl]oxy]butyl-diethyl-methylammonium		InChI=1S/C31H48N2O3/c1-7-32(5,8-2)19-11-13-21-35-25-15-17-27-28-18-16-26(24-30(28)31(34)29(27)23-25)36-22-14-12-20-33(6,9-3)10-4/h15-18,23-24H,7-14,19-22H2,1-6H3/q+2	CC[N+](C)(CC)CCCCOC1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)OCCCC[N+](C)(CC)CC	496.726	C31H48N2O3	XXFYBCRYOMKRSF-UHFFFAOYSA-N				lincs	LSM-15502;	;formula	C31H48N2O3
chebi:70577				6beta-hydroxyferruginol		InChI=1S/C20H30O2/c1-12(2)15-8-13-6-7-18-19(3,4)10-14(21)11-20(18,5)16(13)9-17(15)22/h8-9,12,14,18,21-22H,6-7,10-11H2,1-5H3/t14-,18+,20-/m1/s1	302.45100	PRYXPGFZVGZNBL-HEFCMCLBSA-N	C20H30O2	CC(C)c1cc2CC[C@H]3C(C)(C)C[C@@H](O)C[C@]3(C)c2cc1O	(2beta)-abieta-8,11,13-triene-2,12-diol				pmid	20961093;	;formula	C20H30O2;	;reaxys	21097458
chebi:90150				2-naphthyl butyrate		214.260	C14H14O2	C12=CC=CC=C2C=CC(=C1)OC(=O)CCC	InChI=1S/C14H14O2/c1-2-5-14(15)16-13-9-8-11-6-3-4-7-12(11)10-13/h3-4,6-10H,2,5H2,1H3	naphthalen-2-yl butanoate	KCWQXDQUKLJUEU-UHFFFAOYSA-N	2-naphthyl butanoate	beta-naphthyl butyrate	beta-naphthyl butanoate		chebi:50477		reaxys	1959754;	;formula	C14H14O2
chebi:51848				alpha-ketoester		alpha-keto ester	alpha-ketoesters	alpha-keto-ester		chebi:51847		formula	
chebi:117249				4-chloro-N-[(4-chlorophenyl)methyl]-3-nitro-1H-pyrazole-5-carboxamide		315.113	C11H8Cl2N4O3	APWLSOMMVQHYQM-UHFFFAOYSA-N	InChI=1S/C11H8Cl2N4O3/c12-7-3-1-6(2-4-7)5-14-11(18)9-8(13)10(16-15-9)17(19)20/h1-4H,5H2,(H,14,18)(H,15,16)	C1=CC(=CC=C1CNC(=O)C2=C(C(=NN2)[N+](=O)[O-])Cl)Cl				lincs	LSM-28698;	;formula	C11H8Cl2N4O3
chebi:129014				LSM-40566		InChI=1S/C24H34N2O4/c1-3-4-18-5-7-20(8-6-18)23-21(14-27)26(13-19-9-11-30-12-10-19)24(23)16-25(17-24)22(28)15-29-2/h3-8,19,21,23,27H,9-17H2,1-2H3/t21-,23+/m1/s1	414.539	CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)COC)CC4CCOCC4)CO	OONYGSFEYWXEGX-GGAORHGYSA-N	C24H34N2O4				lincs	LSM-40566;	;formula	C24H34N2O4
chebi:107017				4-chloro-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		582.154	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CNC	C28H40ClN3O6S	WPSSTONNMATWEF-ZAACQVCWSA-N	InChI=1S/C28H40ClN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20+,21+,27+/m0/s1		chebi:24995		lincs	LSM-18371;	;formula	C28H40ClN3O6S
chebi:71397				8-oxo-dADP		427.20110	C10H15N5O10P2	2'-deoxy-8-oxoadenosine-5'-diphosphate	Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O3)c(=O)[nH]c12	2'-deoxy-8-oxo-8-hydroadenosine 5'-(trihydrogen diphosphate)	8-oxo-2'-deoxyadenosine-5'-diphosphate	FEPFWQCDWZFLGY-KVQBGUIXSA-N	InChI=1S/C10H15N5O10P2/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,5+,6+/m0/s1		chebi:37036		formula	C10H15N5O10P2
chebi:62499				methyl-branched fatty acid		methyl-branched fatty acids		chebi:35819		pmid	17030019	19933331	19747846
chebi:79624				9-Fluoro-16alpha-hydroxyandrost-4-ene-3,11,17-trione		C[C@]12CC(=O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](O)C2=O	C19H23FO4	334.38190	InChI=1S/C19H23FO4/c1-17-9-15(23)19(20)12(13(17)8-14(22)16(17)24)4-3-10-7-11(21)5-6-18(10,19)2/h7,12-14,22H,3-6,8-9H2,1-2H3/t12-,13-,14+,17-,18-,19-/m0/s1	IASWIBHERBRGSC-MCRQTLMJSA-N				kegg	C15105;	;formula	C19H23FO4
chebi:88299				Gallamin blue(1+)		300.290	C15H14N3O4	FIMVKHOYPBUPQO-UHFFFAOYSA-O	C1=2C=CC(=CC1=[O+]C3=C(N2)C(=CC(=C3O)O)C(=O)N)N(C)C	1-carbamoyl-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium	InChI=1S/C15H13N3O4/c1-18(2)7-3-4-9-11(5-7)22-14-12(17-9)8(15(16)21)6-10(19)13(14)20/h3-6H,1-2H3,(H3-,16,17,19,20,21)/p+1	Gallamin blue cation				formula	C15H14N3O4
chebi:76221				omega-hydroxydotriacontanoic acid		omega-hydroxylacceric acid	32-hydroxylacceroic acid	C32H64O3	OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	496.84880	InChI=1S/C32H64O3/c33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34)35/h33H,1-31H2,(H,34,35)	omega-hydroxylacceroic acid	CTCQDFGRDYVMML-UHFFFAOYSA-N	32-hydroxylacceric acid	32-hydroxydotriacontanoic acid		chebi:27283	chebi:10615		reaxys	1806772;	;formula	C32H64O3
chebi:37701				aldehydo-L-gulose		180.15588	(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanal	GZCGUPFRVQAUEE-JGWLITMVSA-N	aldehydo-L-gulose	[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	C6H12O6	InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m1/s1	L-gulose		chebi:37703	chebi:37698		cas	6027-89-0;	;beilstein	1724614;	;formula	C6H12O6
chebi:126461				N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		InChI=1S/C23H31N3O5S/c1-16-13-26(17(2)15-27)23(28)20-12-18(10-11-21(20)31-22(16)14-25(3)4)24-32(29,30)19-8-6-5-7-9-19/h5-12,16-17,22,24,27H,13-15H2,1-4H3/t16-,17+,22-/m0/s1	461.576	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CN(C)C)[C@H](C)CO	C23H31N3O5S	WIJHLCNCWFONNF-JKSBSHDWSA-N		chebi:35358		lincs	LSM-38025;	;formula	C23H31N3O5S
chebi:51248				Alexa Fluor 594		C39H37N3O13S2				formula	C39H37N3O13S2
chebi:104199				3,5-dimethoxy-N-[2-(4-morpholinyl)ethyl]benzamide		COC1=CC(=CC(=C1)C(=O)NCCN2CCOCC2)OC	294.347	InChI=1S/C15H22N2O4/c1-19-13-9-12(10-14(11-13)20-2)15(18)16-3-4-17-5-7-21-8-6-17/h9-11H,3-8H2,1-2H3,(H,16,18)	OGDRJWCPGWAPFN-UHFFFAOYSA-N	C15H22N2O4		chebi:51681		lincs	LSM-15563;	;formula	C15H22N2O4
chebi:9516		chebi:363811	chebi:45970		thapsigargin		650.75360	octanoic acid {3S-[3alpha,3abeta,4alpha,6beta,6abeta,7beta,8alpha(Z),9balpha]}-6-(acetoxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methyl-1-oxo-2-butenyl)oxy]-2-oxo-4-(1-oxobutoxy)-azuleno[4,5-b]furan-7-yl ester	Thapsigargin	InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1	(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate	thapsigargine	Tg	C34H50O12	IXFPJGBNCFXKPI-FSIHEZPISA-N	[H][C@@]1(OC(=O)C(\\C)=C/C)[C@@H](OC(=O)CCCCCCC)[C@@]2([H])C(=C1C)[C@]1([H])OC(=O)[C@@](C)(O)[C@@]1(O)[C@H](C[C@]2(C)OC(C)=O)OC(=O)CCC		chebi:50477	chebi:37667		wikipedia	Thapsigargin;	;cas	67526-95-8;	;pdbechem	TG1;	;kegg	C09561;	;formula	650.75360	C34H50O12;	;lipid_maps_instance	LMPR0103410001;	;beilstein	4649293;	;pmid	16874404	12410314	9014219	24598360	20357004	17825049	10477042;	;knapsack	C00003375;	;reaxys	4649293
chebi:128677				1,3-benzodioxol-5-yl-[(1R)-1-(hydroxymethyl)-7-methoxy-2,9-dimethyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		InChI=1S/C27H31N3O5/c1-28-15-27(24-19-6-5-18(33-3)13-20(19)29(2)25(24)21(28)14-31)8-10-30(11-9-27)26(32)17-4-7-22-23(12-17)35-16-34-22/h4-7,12-13,21,31H,8-11,14-16H2,1-3H3/t21-/m0/s1	477.553	IHWMEUKCKGKLIQ-NRFANRHFSA-N	CN1CC2(CCN(CC2)C(=O)C3=CC4=C(C=C3)OCO4)C5=C([C@@H]1CO)N(C6=C5C=CC(=C6)OC)C	C27H31N3O5				lincs	LSM-40231;	;formula	C27H31N3O5
chebi:71109				N-(2-hydroxydocosatetraenoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	1-O-beta-D-glucosyl-N-(2-hydroxydocosatetraenoyl)-15-methylhexadecasphing-4-enine	C45H79NO9		chebi:70815		formula	C45H79NO9
chebi:83951				(2E,6E,10E)-omega-hydroxyfarnesol		C\\C(CO)=C/CC\\C(C)=C\\CC\\C(C)=C\\CO	C15H26O2	(2E,6E)-omega-hydroxy-farnesol	FLIKBVTXNBEPQQ-RDUMTQBOSA-N	(2E,6E,10E)-2,6,10-trimethyldodeca-2,6,10-trien-1,12-diol	(2E,6E,10E)-12-hydroxyfarnesol	InChI=1S/C15H26O2/c1-13(7-5-9-15(3)12-17)6-4-8-14(2)10-11-16/h6,9-10,16-17H,4-5,7-8,11-12H2,1-3H3/b13-6+,14-10+,15-9+	238.36570	12-hydroxyfarnesol		chebi:26199		pmid	19727859	15158752	19933331;	;formula	C15H26O2;	;reaxys	2044103
chebi:104832				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		553.734	DPWBPPWCHVQSHF-SODQHWRNSA-N	InChI=1S/C32H47N3O5/c1-6-17-34(5)21-30-23(2)20-35(24(3)22-36)32(38)28-19-27(33-31(37)26-13-8-7-9-14-26)15-16-29(28)40-25(4)12-10-11-18-39-30/h7-9,13-16,19,23-25,30,36H,6,10-12,17-18,20-22H2,1-5H3,(H,33,37)/t23-,24+,25-,30-/m0/s1	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)O[C@H](CCCCO1)C)[C@H](C)CO)C	C32H47N3O5		chebi:24995		lincs	LSM-16195;	;formula	C32H47N3O5
chebi:118311				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(phenylmethyl)-1-triazolyl]ethyl]-3-oxanyl]-2-pyridinecarboxamide		421.493	C23H27N5O3	InChI=1S/C23H27N5O3/c29-16-22-20(25-23(30)21-8-4-5-12-24-21)10-9-19(31-22)11-13-28-15-18(26-27-28)14-17-6-2-1-3-7-17/h1-8,12,15,19-20,22,29H,9-11,13-14,16H2,(H,25,30)/t19-,20+,22+/m1/s1	C1C[C@@H]([C@@H](O[C@H]1CCN2C=C(N=N2)CC3=CC=CC=C3)CO)NC(=O)C4=CC=CC=N4	GMABBLNRVHCWFG-URVUXULASA-N				lincs	LSM-29760;	;formula	C23H27N5O3
chebi:126438				N-[(2R,3S)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		InChI=1S/C27H33FN4O5/c1-16-13-32(17(2)15-33)26(35)22-12-21(29-25(34)18-4-5-18)10-11-23(22)37-24(16)14-31(3)27(36)30-20-8-6-19(28)7-9-20/h6-12,16-18,24,33H,4-5,13-15H2,1-3H3,(H,29,34)(H,30,36)/t16-,17+,24-/m0/s1	C27H33FN4O5	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	OTRZZVMKCVISTM-SRGWNRLKSA-N	512.574				lincs	LSM-38002;	;formula	C27H33FN4O5
chebi:115697				N-(5-methyl-2-thiazolyl)cyclopentanecarboxamide		InChI=1S/C10H14N2OS/c1-7-6-11-10(14-7)12-9(13)8-4-2-3-5-8/h6,8H,2-5H2,1H3,(H,11,12,13)	VJXYDYVVQABSFI-UHFFFAOYSA-N	CC1=CN=C(S1)NC(=O)C2CCCC2	210.297	C10H14N2OS				lincs	LSM-27154;	;formula	C10H14N2OS
chebi:71067				N-hexadecanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		C39H75NO8	686.01470	KHTYGJUWLVVTFY-NITNPBSFSA-N	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	InChI=1S/C39H75NO8/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-35(43)40-32(30-47-39-38(46)37(45)36(44)34(29-41)48-39)33(42)27-24-21-18-15-13-14-17-20-23-26-31(2)3/h24,27,31-34,36-39,41-42,44-46H,4-23,25-26,28-30H2,1-3H3,(H,40,43)/b27-24+/t32-,33+,34+,36+,37-,38+,39+/m0/s1	1-O-beta-D-glucosyl-N-hexadecanoyl-15-methylhexadecasphing-4-enine		chebi:70815		formula	C39H75NO8
chebi:80025				Salinomycin		750.99860	CC[C@H]([C@H]1CC[C@H](C)[C@@H](O1)[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]1O[C@@]2(O[C@@]3(CC[C@](C)(O3)C3CC[C@](O)(CC)[C@H](C)O3)[C@H](O)C=C2)[C@H](C)C[C@@H]1C)C(O)=O	C42H70O11	InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1	KQXDHUJYNAXLNZ-XQSDOZFQSA-N				cas	53003-10-4;	;wikipedia	Salinomycin;	;kegg	D08502	C15690;	;knapsack	C00018019;	;formula	C42H70O11
chebi:57948				5-oxo-D-prolinate		[O-]C(=O)[C@H]1CCC(=O)N1	InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1/t3-/m1/s1	5-oxo-D-prolinate(1-)	ODHCTXKNWHHXJC-GSVOUGTGSA-M	128.10600	5-oxo-D-prolinate	(2R)-5-oxopyrrolidine-2-carboxylate	C5H6NO3	5-oxo-D-prolinate anion		chebi:33558		formula	C5H6NO3
chebi:108301				N-(2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide		InChI=1S/C14H14N2OS/c17-14(16-13-7-3-4-8-15-13)11-9-18-12-6-2-1-5-10(11)12/h3-4,7-9H,1-2,5-6H2,(H,15,16,17)	C1CCC2=C(C1)C(=CS2)C(=O)NC3=CC=CC=N3	C14H14N2OS	UCQAMKMTOLXIEF-UHFFFAOYSA-N	258.340				lincs	LSM-19678;	;formula	C14H14N2OS
chebi:132144				bacteriohopanetetrol cyclitol ether		Tetrahydroxybacteriohopane cyclitol ether	[C@]12([C@]([C@]3([C@@]([C@@]4([C@@](CC3)([C@](CC4)([C@@H](CC[C@H]([C@H]([C@H](CO[C@@H]5[C@]([C@H]([C@@H]([C@H]5N)O)O)(CO)O)O)O)O)C)[H])[H])C)(CC1)[H])C)(CC[C@@]6([C@@]2(CCCC6(C)C)C)[H])C)[H]	AGAUYSZNDYQXOM-BERMTUFZSA-N	InChI=1S/C41H73NO8/c1-23(9-10-26(44)32(46)27(45)21-50-35-31(42)33(47)34(48)41(35,49)22-43)24-13-18-37(4)25(24)14-19-39(6)29(37)11-12-30-38(5)17-8-16-36(2,3)28(38)15-20-40(30,39)7/h23-35,43-49H,8-22,42H2,1-7H3/t23-,24-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34+,35+,37+,38+,39-,40-,41-/m1/s1	708.022	C41H73NO8				kegg	C21122;	;pmid	24888970	3928379;	;formula	C41H73NO8
chebi:23996				ethyl sulfide		ethyl sulfides		chebi:22327		
chebi:57738				2-arylpropionate		72.06270	CC([*])C([O-])=O	2-arylpropionates	C3H4O2R		chebi:29067		formula	C3H4O2R
chebi:34394				4-Chloro-4'-biphenylol		4-Chloro-4'-hydroxybiphenyl	C12H9ClO	Oc1ccc(cc1)-c1ccc(Cl)cc1	InChI=1S/C12H9ClO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H	ICVFJPSNAUMFCW-UHFFFAOYSA-N	4-Chloro-4'-biphenylol	204.653				cas	28034-99-3;	;kegg	C14195;	;formula	C12H9ClO
chebi:49049		chebi:49048	chebi:49047		3-oxo-3-ureidopropanoic acid		NC(=O)NC(=O)CC(O)=O	3-Oxo-3-ureidopropanoate	C4H6N2O4	Malonuric acid	3-(carbamoylamino)-3-oxopropanoic acid	146.10152	InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)	UCUUMUFWVSUBOL-UHFFFAOYSA-N		chebi:47881		beilstein	7525991;	;kegg	C15607;	;formula	C4H6N2O4
chebi:115332				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@H]1C)C)OC)C	C24H35N3O5	445.553	InChI=1S/C24H35N3O5/c1-6-22(28)27-12-15(2)21(31-5)13-26(4)24(30)19-11-18(25-23(29)17-7-8-17)9-10-20(19)32-14-16(27)3/h9-11,15-17,21H,6-8,12-14H2,1-5H3,(H,25,29)/t15-,16-,21+/m1/s1	FNRFWBTYLPGHMZ-ZOCZFRKYSA-N		chebi:24995		lincs	LSM-26789;	;formula	C24H35N3O5
chebi:17566		chebi:1559	chebi:11841	chebi:24804		indole-3-acetonitrile		N#CCc1c[nH]c2ccccc12	InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2	DMCPFOBLJMLSNX-UHFFFAOYSA-N	(Indole-3-yl)acetonitrile	(Indol-3-yl)acetonitrile	(indol-3-yl)acetonitrile	3-indolylacetonitrile	1H-indol-3-ylacetonitrile	3-(cyanomethyl)indole	3-Indoleacetonitrile	C10H8N2	Indole-3-acetonitrile	156.18400	Indol-3-ylacetonitrile		chebi:18379		beilstein	125488;	;kegg	C02938;	;hmdb	HMDB06524;	;formula	C10H8N2;	;cas	771-51-7;	;reaxys	125488;	;metacyc	INDOLEYL-CPD;	;knapsack	C00000107;	;pmid	11867093	2342128
chebi:97754				LSM-9133		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4C#N)[C@@H](C)CO	CWLJLYLZQZUHCH-RZIGYZOXSA-N	C30H33N3O5S	547.667	InChI=1S/C30H33N3O5S/c1-21-17-33(22(2)19-34)30(35)27-14-8-7-13-26(27)25-12-6-4-11-24(25)20-38-28(21)18-32(3)39(36,37)29-15-9-5-10-23(29)16-31/h4-15,21-22,28,34H,17-20H2,1-3H3/t21-,22+,28-/m1/s1		chebi:35358		lincs	LSM-9133;	;formula	C30H33N3O5S
chebi:112222				1-(3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one		COC1=CC(=CC(=C1OC)OC)C=CC(=O)C2=CC(=CC=C2)[N+](=O)[O-]	343.331	C18H17NO6	InChI=1S/C18H17NO6/c1-23-16-9-12(10-17(24-2)18(16)25-3)7-8-15(20)13-5-4-6-14(11-13)19(21)22/h4-11H,1-3H3	OYCXONLNNCKOQR-UHFFFAOYSA-N		chebi:23086		lincs	LSM-23634;	;formula	C18H17NO6
chebi:67030				N-(2-hydroxyeicosanoyl)-4-hydroxysphinganine		Cer(t18:0/20:0(2OH))	InChI=1S/C38H77NO5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36(42)38(44)39-34(33-40)37(43)35(41)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h34-37,40-43H,3-33H2,1-2H3,(H,39,44)/t34-,35+,36?,37-/m0/s1	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]eicosanamide	628.02170	phytosphingosine-2-hydroxy-20:0	CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	N-(2-hydroxyicosanoyl)phytosphingosine	N-(2-hydroxyeicosanoyl)phytosphingosine	N-(2-hydroxyeicosanoyl)-hydroxysphinganine	PHC-C 18:0/20:0	C38H77NO5	N-(2-hydroxyicosanoyl)-4-hydroxysphinganine	RYCCNLKFNBMCIU-FXKDJHKMSA-N	N-(2-hydroxyicosanoyl)phytoceramide	N-(2-hydroxyeicosanoyl)phytoceramide	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]icosanamide	N-(2-hydroxyeicosanoyl)-4R-hydroxysphinganine		chebi:31998		metacyc	CPD-8455;	;formula	C38H77NO5;	;lipid_maps_instance	LMSP02030017
chebi:63179				N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-alaninamide		C14H21N3O4	InChI=1S/C14H21N3O4/c1-4-5-8-15-13(18)10(2)16-14(19)12(17-20-3)11-7-6-9-21-11/h6-7,9-10H,4-5,8H2,1-3H3,(H,15,18)(H,16,19)/b17-12-/t10-/m0/s1	LCTALFIVWVFDFO-JCROAMGPSA-N	CCCCNC(=O)[C@H](C)NC(=O)C(=N/OC)\\c1ccco1	N-butyl-N(2)-[(2Z)-2-(2-furyl)-2-(methoxyimino)acetyl]-L-alaninamide	295.33420		chebi:37622	chebi:36816		pmid	21425867;	;formula	C14H21N3O4
chebi:67090		chebi:78648		N-acylsphinganine-1-phosphocholine		Dihydrosphingomyelin	C(C)CCCCCCCCCCCCC[C@H]([C@@H](NC(*)=O)COP(OCC[N+](C)(C)C)(=O)[O-])O	N-acyl-dihydroceramide-1-phosphocholine	C24H50N2O6PR	493.638	N-acylsphinganine-1-phosphocholine		chebi:64583	chebi:82829		pmid	19454763;	;formula	C24H50N2O6PR
chebi:102940				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide		JDRFUATZRDBDCA-YJNKXOJESA-N	InChI=1S/C16H28N2O4/c1-18-8-12(19)9-21-10-15-14(18)6-5-13(22-15)7-16(20)17-11-3-2-4-11/h11-15,19H,2-10H2,1H3,(H,17,20)/t12-,13+,14+,15-/m0/s1	CN1C[C@@H](COC[C@H]2[C@H]1CC[C@@H](O2)CC(=O)NC3CCC3)O	C16H28N2O4	312.405				lincs	LSM-14286;	;formula	C16H28N2O4
chebi:87746				prenyl-FMN(2-)		prFMN(2-)	522.446	prenylated FMN(2-)	KOUJZPGFPGLHCZ-IYOUNJFTSA-L	InChI=1S/C22H29N4O9P/c1-10-7-12-16-15(11(10)2)22(3,4)5-6-25(16)17-19(23-21(31)24-20(17)30)26(12)8-13(27)18(29)14(28)9-35-36(32,33)34/h6-7,13-14,18,27-29H,5,8-9H2,1-4H3,(H3-,23,24,30,31,32,33,34)/p-2/t13-,14+,18-/m0/s1	C22H27N4O9P	prenyl-FMN	C=12N=C(NC(C1[N+]=3C=4C(N2C[C@@H]([C@@H]([C@@H](COP([O-])([O-])=O)O)O)O)=CC(=C(C4C(C)(CC3)C)C)C)=O)[O-]	1-deoxy-5-O-phosphonato-1-(3,3,4,5-tetramethyl-9-oxido-11-oxo-2,3,10,11-tetrahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-yl)-D-ribitol				pmid	26083754;	;formula	C22H27N4O9P
chebi:70231		chebi:29663		phenazine-1,6-dicarboxylic acid		C14H8N2O4	MJALVONLCNWZHK-UHFFFAOYSA-N	1,6-Phenazinedicarboxylic acid	Phenazine-1,6-dicarboxylic acid	InChI=1S/C14H8N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6H,(H,17,18)(H,19,20)	C=1C=C2C(=C(C1)C(O)=O)N=C3C(C(=CC=C3)C(O)=O)=N2	268.225		chebi:35692		pdbechem	PXC;	;kegg	C12119;	;formula	C14H8N2O4;	;cas	23462-25-1;	;reaxys	250191;	;metacyc	CPD-12872;	;pmid	26669750	11562236	19053436	21673888	23897464	21090727	26414009	21934691	12139622	22999880	20448892
chebi:10836				2',3,4,4',6'-pentahydroxychalcone		InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H	Eriodictyol chalcone	[H]C(=C([H])C(=O)c1c(O)cc(O)cc1O)c1ccc(O)c(O)c1	CRBYNQCDRNZCNX-UHFFFAOYSA-N	3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one	288.25220	C15H12O6		chebi:23086		cas	73692-51-0;	;kegg	C15525;	;formula	C15H12O6
chebi:67370				leptorumol		InChI=1S/C11H10O4/c1-5-9(13)6(2)11-8(10(5)14)7(12)3-4-15-11/h3-4,13-14H,1-2H3	206.19470	Cc1c(O)c(C)c2occc(=O)c2c1O	C11H10O4	OWGYZWMBXRFUQP-UHFFFAOYSA-N	5,7-dihydroxy-6,8-dimethyl-4H-chromen-4-one				pmid	21542597	5751282	23055639;	;formula	C11H10O4;	;reaxys	1286591
chebi:9561				thiopental sodium		264.32000	tiopental sodico	sodium thiopental	thiopentalum natricum	InChI=1S/C11H18N2O2S.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1	AWLILQARPMWUHA-UHFFFAOYSA-M	sodium thiopentobarbital	sodium (+-)-5-ethyl-5-(1-methylbutyl)-2-thiobarbiturate	[Na+].CCCC(C)C1(CC)C(=O)NC([S-])=NC1=O	C11H17N2O2S.Na	thiopentone sodium	thiopental sodium	penthiobarbital sodium	sodium 5-ethyl-5-(1-methylbutyl)-2-thiobarbiturate	sodium thiopentone	sodium pentothiobarbital	sodium 5-ethyl-4,6-dioxo-5-(pentan-2-yl)-1,4,5,6-tetrahydropyrimidine-2-thiolate	sodium pentothal	C11H17N2NaO2S	thiopental sodique	monosodium 5-ethyl-5-(1-methylbutyl) thiobarbiturate				wikipedia	Thiopental;	;kegg	D00714;	;formula	C11H17N2O2S.Na	C11H17N2NaO2S;	;drugbank	DB00599;	;cas	71-73-8;	;patent	US2153729	US2876225;	;reaxys	5198928
chebi:120265				1-(2-fluorophenyl)-3-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]urea		C20H28FN3O4	C1CCN(CC1)C(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3F	QWOFJLPZBFRYTI-JLSDUUJJSA-N	InChI=1S/C20H28FN3O4/c21-15-6-2-3-7-16(15)22-20(27)23-17-9-8-14(28-18(17)13-25)12-19(26)24-10-4-1-5-11-24/h2-3,6-7,14,17-18,25H,1,4-5,8-13H2,(H2,22,23,27)/t14-,17+,18+/m1/s1	393.453				lincs	LSM-31708;	;formula	C20H28FN3O4
chebi:58140				tetrahydropteroyltri-L-glutamate(4-)		Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)Nc2c(=O)[nH]1	C29H33N9O12	InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/p-4/t15-,16-,17-,18-/m0/s1	699.62540	tetrahydropteroyltri-L-glutamate tetraanion	tetrahydropteroyltri-L-glutamate	RXWVHRYZTWZATH-XSLAGTTESA-J				formula	C29H33N9O12
chebi:73514				Gly-Leu		glycyl-L-leucine	CC(C)C[C@H](NC(=O)CN)C(O)=O	DKEXFJVMVGETOO-LURJTMIESA-N	G-L	InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1	C8H16N2O3	Gly-L-Leu	glycylleucine	GL	188.22420	Glycyl-L-leucine		chebi:46761		cas	869-19-2;	;kegg	C02155;	;hmdb	HMDB00759;	;metacyc	CPD-12312;	;formula	C8H16N2O3
chebi:103315				LSM-14659		C28H35N3O3	461.597	NDQSGMPNQQNYJD-VHCQPULKSA-N	CC=CC1=CC=C2[C@@H]3[C@H](CN2C1=O)[C@H]([C@@H](N3C)C(=O)N4CCC(CC4)CC5=CC=CC=C5)CO	InChI=1S/C28H35N3O3/c1-3-7-21-10-11-24-25-22(17-31(24)27(21)33)23(18-32)26(29(25)2)28(34)30-14-12-20(13-15-30)16-19-8-5-4-6-9-19/h3-11,20,22-23,25-26,32H,12-18H2,1-2H3/t22-,23-,25+,26-/m1/s1				lincs	LSM-14659;	;formula	C28H35N3O3
chebi:15846		chebi:7422	chebi:13394	chebi:21901		NAD(+)		InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	BAWFJGJZGIEFAR-NNYOXOHSSA-O	Nadide	DPN	664.43332	Nicotinamide adenine dinucleotide	beta-NAD	Diphosphopyridine nucleotide	adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}	NAD+	C21H28N7O14P2	NAD		chebi:13390	chebi:13389		lincs	LSM-4965;	;kegg	C00003	D00002;	;formula	C21H28N7O14P2;	;beilstein	4120619;	;pdbechem	NAJ;	;ecmdb	ECMDB00902;	;cas	53-84-9;	;hmdb	HMDB00902;	;knapsack	C00007256;	;gmelin	544242;	;drugbank	DB01907;	;ymdb	YMDB00110;	;reaxys	3584133;	;come	MOL000026
chebi:3756		chebi:102465		clonazepam		[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1	5-(2-chlorophenyl)-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one	clonazepamum	5-(2-chlorophenyl)-7-nitro-1H-benzo[e][1,4]diazepin-2(3H)-one	1,3-dihydro-7-nitro-5-(2-chlorophenyl)-2H-1,4.benzodiazepin-2-one	C15H10ClN3O3	5-(o-chlorophenyl)-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one	InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)	CLONAZEPAM	315.71100	DGBIGWXXNGSACT-UHFFFAOYSA-N	clonazepam	5-(2-Chloro-phenyl)-7-nitro-1,3-dihydro-benzo[e][1,4]diazepin-2-one				wikipedia	Clonazepam;	;beilstein	759557;	;kegg	D00280;	;formula	C15H10ClN3O3	315.71100;	;drugbank	DB01068;	;cas	1622-61-3;	;patent	US3121076	US3116203	US3335181;	;pmid	12213069	12873507	10633040
chebi:63113				fingolimod(1+)		InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3/p+1	C19H34NO2	fingolimod cation	1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-aminium	KKGQTZUTZRNORY-UHFFFAOYSA-O	308.47880	CCCCCCCCc1ccc(CCC([NH3+])(CO)CO)cc1				formula	C19H34NO2
chebi:51927				alkyl cyanoacetate ester		alkyl cyanoacetates	alkyl cyanoacetate esters		chebi:51888		
chebi:73138				N-docosanoylsphingosine-1-phosphate		InChI=1S/C40H80NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(43)41-38(37-47-48(44,45)46)39(42)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,38-39,42H,3-32,34,36-37H2,1-2H3,(H,41,43)(H2,44,45,46)/b35-33+/t38-,39+/m0/s1	(2S,3R,4E)-2-(docosanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate	CerP(d18:1/22:0)	702.04010	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(O)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	C40H80NO6P	ZRTZYMMYLZPKEQ-GLQCRSEXSA-N	N-(docosanoyl)sphing-4-enine 1-phosphate		chebi:16197		hmdb	HMDB10703;	;formula	C40H80NO6P;	;lipid_maps_instance	LMSP02050006
chebi:65994				gypsosaponin C		InChI=1S/C54H86O25/c1-49(2)13-15-54(48(71)79-46-41(69)42(77-44-39(67)36(64)32(60)25(19-56)74-44)34(62)27(76-46)21-72-43-38(66)35(63)31(59)24(18-55)73-43)16-14-51(4)22(23(54)17-49)7-8-28-50(3)11-10-30(58)53(6,29(50)9-12-52(28,51)5)47(70)78-45-40(68)37(65)33(61)26(20-57)75-45/h7,23-46,55-69H,8-21H2,1-6H3/t23-,24+,25+,26+,27+,28+,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43+,44-,45-,46-,50+,51+,52+,53-,54-/m0/s1	C54H86O25	MSUUUZDNCJIIQO-XIHRYYFQSA-N	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@]([H])(OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]5([H])CC[C@@]4(C)[C@]2(C)CC3)[C@@H]1O	23-O-beta-D-glucopyranosyl gypsogenic acid 28-O-beta-D-glucopyranosyl-(1->3)[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside	1135.24560		chebi:33308		reaxys	11101557;	;formula	C54H86O25;	;pmid	17409564
chebi:108512				2-[2-(2-chlorophenyl)-1-benzimidazolyl]-N-(2-propan-2-ylphenyl)acetamide		C24H22ClN3O	CC(C)C1=CC=CC=C1NC(=O)CN2C3=CC=CC=C3N=C2C4=CC=CC=C4Cl	InChI=1S/C24H22ClN3O/c1-16(2)17-9-4-6-12-20(17)26-23(29)15-28-22-14-8-7-13-21(22)27-24(28)18-10-3-5-11-19(18)25/h3-14,16H,15H2,1-2H3,(H,26,29)	YSZNGVHVTOABOS-UHFFFAOYSA-N	403.905				lincs	LSM-19888;	;formula	C24H22ClN3O
chebi:85829				CDP-1-stearoyl-2-arachidonoyl-sn-glycerol		CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	CDP-Diacylglycerol(18:0/20:4)	CDP-Diacylglycerol(18:0/20:4w6)	CDP-DG(18:0/20:4)	CDP-DG(18:0/20:4n6)	C50H85N3O15P2	CDP-DG(18:0/20:4w6)	CDP-1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol	1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-cytidine-5'-diphosphate	1-Stearoyl-2-arachidonoyl-sn-glycero-3-cytidine-5'-diphosphate	1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-CDP	5'-O-[hydroxy({hydroxy[(2R)-2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy}-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)phosphoryl]cytidine	1030.16850	1-octadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-cytidine-5'-diphosphate	InChI=1S/C50H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-46(55)66-42(39-63-45(54)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)40-64-69(59,60)68-70(61,62)65-41-43-47(56)48(57)49(67-43)53-38-37-44(51)52-50(53)58/h11,13,17,19,22,24,28,30,37-38,42-43,47-49,56-57H,3-10,12,14-16,18,20-21,23,25-27,29,31-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/b13-11-,19-17-,24-22-,30-28-/t42-,43-,47-,48-,49-/m1/s1	MXWMCLVKMTUATQ-UMHKXKCNSA-N	CDP-Diacylglycerol(18:0/20:4n6)	CDP-Diacylglycerol(38:4)	CDP-1-octadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycerol	CDP-DG(38:4)		chebi:17962		hmdb	HMDB06982;	;formula	C50H85N3O15P2
chebi:113231				4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzoic acid		C1=CC(=CC=C1C=NNC2=NC=C(C=C2)C(F)(F)F)C(=O)O	InChI=1S/C14H10F3N3O2/c15-14(16,17)11-5-6-12(18-8-11)20-19-7-9-1-3-10(4-2-9)13(21)22/h1-8H,(H,18,20)(H,21,22)	C14H10F3N3O2	309.244	FCHRLPPUNQKKMO-UHFFFAOYSA-N		chebi:22723		lincs	LSM-24642;	;formula	C14H10F3N3O2
chebi:125735				[(1S)-7-methoxy-2-(phenylmethyl)-1'-(5-pyrimidinylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		InChI=1S/C29H33N5O2/c1-36-23-7-8-24-25(13-23)32-28-26(18-35)34(17-21-5-3-2-4-6-21)19-29(27(24)28)9-11-33(12-10-29)16-22-14-30-20-31-15-22/h2-8,13-15,20,26,32,35H,9-12,16-19H2,1H3/t26-/m1/s1	483.606	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)CC5=CN=CN=C5)CC6=CC=CC=C6)CO	NTHKEABDFWNRMX-AREMUKBSSA-N	C29H33N5O2				lincs	LSM-37304;	;formula	C29H33N5O2
chebi:121816				2-methyl-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)propanamide		InChI=1S/C16H19N3O/c1-10(2)16(20)18-14-11-6-4-5-7-13(11)17-15-12(14)8-9-19(15)3/h4-7,10H,8-9H2,1-3H3,(H,17,18,20)	CC(C)C(=O)NC1=C2CCN(C2=NC3=CC=CC=C31)C	269.342	KMMOBCXLHOOSGS-UHFFFAOYSA-N	C16H19N3O				lincs	LSM-33259;	;formula	C16H19N3O
chebi:109169				5-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]-2-(4-morpholinyl)benzoic acid		DHTXANYWBYFQRT-UHFFFAOYSA-N	COC1=C(C=CC(=C1)CNC2=CC(=C(C=C2)N3CCOCC3)C(=O)O)OCC(=O)N	C21H25N3O6	415.441	InChI=1S/C21H25N3O6/c1-28-19-10-14(2-5-18(19)30-13-20(22)25)12-23-15-3-4-17(16(11-15)21(26)27)24-6-8-29-9-7-24/h2-5,10-11,23H,6-9,12-13H2,1H3,(H2,22,25)(H,26,27)				lincs	LSM-20566;	;formula	C21H25N3O6
chebi:113778				3-cyclohexyl-1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		InChI=1S/C34H43N5O5/c1-22-19-39(23(2)21-40)32(41)28-18-26(35-33(42)37-29-15-9-11-24-10-7-8-14-27(24)29)16-17-30(28)44-31(22)20-38(3)34(43)36-25-12-5-4-6-13-25/h7-11,14-18,22-23,25,31,40H,4-6,12-13,19-21H2,1-3H3,(H,36,43)(H2,35,37,42)/t22-,23-,31-/m0/s1	C34H43N5O5	QXYCJPXUIIEYFH-BVXAZASISA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)C(=O)NC5CCCCC5)[C@@H](C)CO	601.737				lincs	LSM-25210;	;formula	C34H43N5O5
chebi:71389				N-octacosanoyl-15-methylhexadecasphing-4-enine		CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	C45H89NO3	692.19310	N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]octacosanamide	15-methyl-N-octacosanoylhexadecasphing-4-enine	InChI=1S/C45H89NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31-34-37-40-45(49)46-43(41-47)44(48)39-36-33-30-27-25-26-29-32-35-38-42(2)3/h36,39,42-44,47-48H,4-35,37-38,40-41H2,1-3H3,(H,46,49)/b39-36+/t43-,44+/m0/s1	VSPLQWNGUCIQNF-UIIAJYLHSA-N		chebi:70846		formula	C45H89NO3
chebi:15599		chebi:23293	chebi:12803	chebi:10464		cis-3-phenylcyclohexa-3,5-diene-1,2-diol		C12H12O2	cis-3-Phenylcyclohexa-3,5-diene-1,2-diol	cis-2,3-Dihydro-2,3-dihydroxybiphenyl	rel-(1R,2S)-3-phenylcyclohexa-3,5-diene-1,2-diol		chebi:48949		beilstein	6801441;	;kegg	C06589;	;formula	C12H12O2
chebi:79512				4-Nitroestra-1,3,5(10)-triene-3,17beta-diol		InChI=1S/C18H23NO4/c1-18-9-8-11-10-4-6-15(20)17(19(22)23)13(10)3-2-12(11)14(18)5-7-16(18)21/h4,6,11-12,14,16,20-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1	C18H23NO4	4-Nitroestradiol	C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4[N+]([O-])=O)[C@@H]1CC[C@@H]2O	317.37950	OMZSNIQSXZEIKB-ZHIYBZGJSA-N				kegg	C14988;	;formula	C18H23NO4
chebi:31145				8-O-methyltetrangulol		8-O-Methyltetrangulol	YCYXQISGHUDFRO-UHFFFAOYSA-N	InChI=1S/C20H14O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-9,21H,1-2H3	COc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12	1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione	318.32276	1-hydroxy-8-methoxy-3-methyltetraphene-7,12-dione	C20H14O4				kegg	C12398;	;formula	C20H14O4
chebi:60406				Ins-1-P-Cer(d18:0/2-OH-24:0)		inositol-P-ceramide B' (18:0/24:0)	C48H96NO12P	(2S,3R)-3-hydroxy-2-{[(2S)-hydroxytetracosanoyl]amino}octadecyl 1D-myo-inositol hydrogen phosphate	inositol-P-ceramide B' (C24)	IPC-2' (C24)	IPC-B' (C24)	910.24910	(2S,3R)-3-hydroxy-2-{[(2S)-hydroxytetracosanoyl]amino}octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate	InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(51)48(57)49-39(40(50)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)38-60-62(58,59)61-47-45(55)43(53)42(52)44(54)46(47)56/h39-47,50-56H,3-38H2,1-2H3,(H,49,57)(H,58,59)/t39-,40+,41-,42-,43-,44+,45+,46+,47-/m0/s1	CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	VNKKSGSHXRHPDZ-LIMFHIGASA-N		chebi:60245		pmid	18296751	9368039;	;formula	C48H96NO12P
chebi:82063				Myclozolin		304.12600	InChI=1S/C12H11Cl2NO4/c1-12(6-18-2)10(16)15(11(17)19-12)9-4-7(13)3-8(14)5-9/h3-5H,6H2,1-2H3	C12H11Cl2NO4	FTCOKXNKPOUEFH-UHFFFAOYSA-N	COCC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1		chebi:87197		cas	54864-61-8;	;kegg	C18921;	;formula	C12H11Cl2NO4
chebi:75117				(13Z,16Z)-docosadienoic acid		336.55180	cis-13,16 docosadienoic acid	C22H40O2	C22:2n-6,9	13Z,16Z-docosadienoic acid	HVGRZDASOHMCSK-HZJYTTRNSA-N	InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/b7-6-,10-9-	(13Z,16Z)-docosa-13,16-dienoic acid	CCCCC\\C=C/C\\C=C/CCCCCCCCCCCC(O)=O	(13Z,16Z)-Docosa-13,16-dienoic acid		chebi:75115		kegg	C16533;	;reaxys	1975535;	;formula	C22H40O2;	;lipid_maps_instance	LMFA01030405
chebi:4947				thiocyclam		181.346	Thiocyclam	N,N-dimethyl-1,2,3-trithian-5-ylamine	N,N-dimethyl-1,2,3-trithian-5-amine	InChI=1S/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3	C5H11NS3	S1SSCC(C1)N(C)C	DNVLJEWNNDHELH-UHFFFAOYSA-N	thiocyclame	5-(dimethylamino)-1,2,3-trithiane				beilstein	4738857;	;kegg	C11473;	;formula	C5H11NS3;	;pesticides	thiocyclam;	;cas	31895-21-3;	;pmid	20725716	23961080;	;reaxys	4738857
chebi:123983				1-cyclohexyl-3-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C35H53N5O5	623.827	NGSMHOKAGHIENU-CYNXIGLJSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	InChI=1S/C35H53N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,41H,5-12,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26+,27-,33+/m1/s1		chebi:24995		lincs	LSM-35425;	;formula	C35H53N5O5
chebi:112045				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	ICXHXZJPFKZHMO-VCBZYWHSSA-N	InChI=1S/C21H32F3N3O5S/c1-14-11-27(9-8-21(22,23)24)15(2)13-32-18-10-16(25-33(5,29)30)6-7-17(18)20(28)26(3)12-19(14)31-4/h6-7,10,14-15,19,25H,8-9,11-13H2,1-5H3/t14-,15+,19+/m1/s1	C21H32F3N3O5S	495.558		chebi:24995		lincs	LSM-23458;	;formula	C21H32F3N3O5S
chebi:115647				2-(4,5,6,7-tetrahydroindazol-2-yl)-N-(2,4,6-trimethylphenyl)acetamide		CC1=CC(=C(C(=C1)C)NC(=O)CN2C=C3CCCCC3=N2)C	JMCHPNQXMYTLMV-UHFFFAOYSA-N	297.395	C18H23N3O	InChI=1S/C18H23N3O/c1-12-8-13(2)18(14(3)9-12)19-17(22)11-21-10-15-6-4-5-7-16(15)20-21/h8-10H,4-7,11H2,1-3H3,(H,19,22)		chebi:13248		lincs	LSM-27104;	;formula	C18H23N3O
chebi:53395				penicillic acid		InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)	(2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid	C8H10O4	COC(=CC(O)=O)C(=O)C(C)=C	3-Methoxy-5-methyl-4-oxohexa-2,5-dienoic acid	VOUGEZYPVGAPBB-UHFFFAOYSA-N	3-Methoxy-5-methyl-4-oxo-2,5-hexadienoic acid	PA	170.16260		chebi:50523		cas	17397-87-4	90-65-3;	;kegg	C16804	C19495;	;formula	C8H10O4
chebi:86261				(3S)-beta-leucine		(3S)-3-amino-4-methylpentanoic acid	131.17290	(S)-homo-beta-val	CC(C)[C@@H](N)CC(O)=O	InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1	GLUJNGJDHCTUJY-YFKPBYRVSA-N	C6H13NO2		chebi:72772		hmdb	HMDB03640;	;reaxys	8308744;	;formula	C6H13NO2
chebi:89146				PI(20:1(11Z)/18:1(11Z))		Phosphatidylinositol(20:1n9/18:1n7)	InChI=1S/C47H87O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h14,16-17,19,39,42-47,50-54H,3-13,15,18,20-38H2,1-2H3,(H,55,56)/b16-14-,19-17-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])(O)=O	[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(38:2)	C47H87O13P	PIno(20:1n9/18:1n7)	PIno(20:1/18:1)	1-(11-Eicosenoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(38:2)	PIno(20:1w9/18:1w7)	Phosphatidylinositol(20:1w9/18:1w7)	1-Eicosenoyl-2-vaccenoyl-sn-glycero-3-phosphoinositol	PIno(38:2)	BCEPMUBKNUCNJJ-HXXVDQFPSA-N	PI(20:1/18:1)	PI(20:1n9/18:1n7)	891.161	Phosphatidylinositol(20:1/18:1)	PI(20:1w9/18:1w7)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09870;	;metacyc	Phosphatidylinositols;	;formula	C47H87O13P;	;pmid	20671299
chebi:88329				dafadine C		C1(=NOC(=C1)COC=2C(=CC=CC2F)F)C(=O)N3CCC(CC3)C4=CC=NC=C4	C21H19F2N3O3	{5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl}[4-(pyridin-4-yl)piperidin-1-yl]methanone	399.391	BMYWCJXYXPFCJV-UHFFFAOYSA-N	InChI=1S/C21H19F2N3O3/c22-17-2-1-3-18(23)20(17)28-13-16-12-19(25-29-16)21(27)26-10-6-15(7-11-26)14-4-8-24-9-5-14/h1-5,8-9,12,15H,6-7,10-11,13H2		chebi:35618	chebi:38582		pmid	22057127;	;formula	C21H19F2N3O3;	;reaxys	25668399
chebi:58151				methanofuranate(4-)		[NH3+]Cc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H]([C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1	744.69920	methanofuranate tetraanion	C34H40N4O15	CKRUWFDORAQSRC-QYOOZWMWSA-J	InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-4/t23-,24+,25-,26-/m0/s1				formula	C34H40N4O15
chebi:66529				strychnogucine B		MMKIAHOGFMPKCT-LUNGMMDTSA-N	C42H42N4O4	[H][C@@]12CC(=O)N3c4ccccc4[C@]45C[C@@H](N6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H])C1=C[C@@]2([H])[C@@]3([H])C[C@]4([H])N(CC[C@@]44c5ccccc5N(C1=O)[C@@]24[H])C\\C3=C\\CO	666.80730	InChI=1S/C42H42N4O4/c47-13-9-22-20-43-12-11-41-28-5-1-4-8-31(28)46-38(41)26(24(22)16-34(41)43)15-27(40(46)49)32-19-42-29-6-2-3-7-30(29)45-36(48)18-33-37(39(42)45)25-17-35(42)44(32)21-23(25)10-14-50-33/h1-10,15,24-26,32-35,37-39,47H,11-14,16-21H2/b22-9-/t24-,25-,26-,32+,33-,34-,35-,37-,38-,39-,41+,42+/m0/s1	(18alpha)-18-[(3aR,11aS,11bS,12R,13aS,14E)-14-(2-hydroxyethylidene)-9-oxo-2,3,11a,12,13,13a-hexahydro-9H,11bH-1,12-ethanopyrido[1,2,3-lm]pyrrolo[2,3-d]carbazol-10-yl]strychnidin-10-one		chebi:15734		pmid	11170658;	;formula	C42H42N4O4;	;reaxys	8820805
chebi:118258				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3-oxanyl]cyclopropanecarboxamide		C18H25N3O4	JWFDGUDYVUNEGC-OWCLPIDISA-N	347.409	InChI=1S/C18H25N3O4/c22-11-16-15(21-18(24)13-1-2-13)4-3-14(25-16)9-17(23)20-10-12-5-7-19-8-6-12/h5-8,13-16,22H,1-4,9-11H2,(H,20,23)(H,21,24)/t14-,15+,16-/m1/s1	C1C[C@@H]([C@H](O[C@H]1CC(=O)NCC2=CC=NC=C2)CO)NC(=O)C3CC3				lincs	LSM-29707;	;formula	C18H25N3O4
chebi:101488				N-[(2R,4aS,12aS)-2-[2-[(1,3-dimethyl-4-pyrazolyl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		KFDLRFOLOVMTJG-WNOPAQSVSA-N	525.598	CC1=NN(C=C1NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5CCOCC5)C(=O)N3C)C	C27H35N5O6	InChI=1S/C27H35N5O6/c1-16-21(14-31(2)30-16)29-25(33)13-19-5-6-22-24(38-19)15-37-23-7-4-18(12-20(23)27(35)32(22)3)28-26(34)17-8-10-36-11-9-17/h4,7,12,14,17,19,22,24H,5-6,8-11,13,15H2,1-3H3,(H,28,34)(H,29,33)/t19-,22+,24-/m1/s1				lincs	LSM-12851;	;formula	C27H35N5O6
chebi:38370				trans-pent-3-enoic acid		C5H8O2	trans-Pent-3-ensaeure	(3E)-pent-3-enoic acid	(E)-3-pentenoic acid	InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2+	trans-beta,gamma-penteneoic acid	C5:1, n-2 trans	C\\C=C\\CC(O)=O	100.11582	trans-3-pentenoic acid	(E)-pent-3-enoic acid	UIUWNILCHFBLEQ-NSCUHMNNSA-N	E-3-Pentensaeure	(E)-pent-3-en-1-oic acid	pent-3t-enoic acid		chebi:38368		cas	1617-32-9;	;reaxys	1720746;	;formula	C5H8O2;	;lipid_maps_instance	LMFA01030006
chebi:79939				Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate		CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC(C)=O)c4cc(OC(C)=O)ccc4[C@H]3CC[C@]12C	C24H30O6	InChI=1S/C24H30O6/c1-13(25)28-16-5-6-17-18-9-10-24(4)21(7-8-23(24)30-15(3)27)19(18)12-22(20(17)11-16)29-14(2)26/h5-6,11,18-19,21-23H,7-10,12H2,1-4H3/t18-,19-,21+,22-,23+,24+/m1/s1	LMXGPAGGDXVARU-LSLXWZMWSA-N	414.49140				kegg	C15440;	;formula	C24H30O6
chebi:28263		chebi:867	chebi:19300		2,3,6-Trichlorohydroquinone		C6H3Cl3O2	InChI=1S/C6H3Cl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1,10-11H	2,3,6-Trichlorohydroquinone	2,3,6-trichlorohydroquinone	213.446	ZIIRLFNUZROIBX-UHFFFAOYSA-N	Oc1cc(Cl)c(O)c(Cl)c1Cl				cas	608-94-6;	;um-bbd_compid	c0328;	;kegg	C07099;	;knapsack	C00007486;	;formula	C6H3Cl3O2
chebi:122585				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C19H29N3O4/c1-12-9-20-13(2)11-26-17-7-6-15(21-14(3)23)8-16(17)19(24)22(4)10-18(12)25-5/h6-8,12-13,18,20H,9-11H2,1-5H3,(H,21,23)/t12-,13-,18-/m0/s1	RENPXZBPSBTSHX-LXIYXOSZSA-N	C19H29N3O4	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C	363.452		chebi:24995		lincs	LSM-34028;	;formula	C19H29N3O4
chebi:130387				(6R,7R,8R)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C29H27N3O4/c1-36-24-6-2-4-21(14-24)8-7-20-9-11-23(12-10-20)29-25-17-31(18-28(35)32(25)26(29)19-33)27(34)15-22-5-3-13-30-16-22/h2-6,9-14,16,25-26,29,33H,15,17-19H2,1H3/t25-,26-,29+/m0/s1	CJSRFBOGAUFXII-QXTIUPHPSA-N	C29H27N3O4	COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5	481.543				lincs	LSM-41936;	;formula	C29H27N3O4
chebi:35103				beryllium monohydroxide		26.01952	beryllium hydroxide	beryllium(1+) hydroxide	beryllium(I) hydroxide	XTIMETPJOMYPHC-UHFFFAOYSA-M	InChI=1S/Be.H2O/h;1H2/q+1;/p-1	BeOH	beryllium monohydroxide	[Be]O	BeHO				cas	20768-68-7;	;gmelin	100404;	;formula	BeHO
chebi:110650				1-[(5R,6R,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		HLZNZOORYNMGAS-WWMYMODYSA-N	C24H38N4O6	478.583	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	InChI=1S/C24H38N4O6/c1-15(2)25-24(31)26-18-8-9-19-20(10-18)34-13-17(4)28(22(29)14-32-6)11-16(3)21(33-7)12-27(5)23(19)30/h8-10,15-17,21H,11-14H2,1-7H3,(H2,25,26,31)/t16-,17+,21+/m1/s1		chebi:24995		lincs	LSM-22095;	;formula	C24H38N4O6
chebi:30175				perborate(2-)		[(OH)2B(mu-OO)2B(OH)2](2-)	153.64896	InChI=1S/B2H4O8/c3-1(4)7-9-2(5,6)10-8-1/h3-6H/q-2	H4B2O8	O[B-]1(O)OO[B-](O)(O)OO1	perborate	PNIJRIIGBGFYHF-UHFFFAOYSA-N	tetrahydroxidodi-mu-peroxido-diborate(2-)	[B2(O2)2(OH)4](2-)				gmelin	101759;	;formula	H4B2O8
chebi:105934				N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-3-(4-morpholinyl)propanamide		490.394	C22H28BrN5O3	InChI=1S/C22H28BrN5O3/c23-17-6-7-19(26-20(29)8-9-28-10-12-31-13-11-28)18(14-17)22(25-15-21(30)27-24)16-4-2-1-3-5-16/h1-7,14,22,25H,8-13,15,24H2,(H,26,29)(H,27,30)	C1COCCN1CCC(=O)NC2=C(C=C(C=C2)Br)C(C3=CC=CC=C3)NCC(=O)NN	QVMZLLLNHPRRCY-UHFFFAOYSA-N				lincs	LSM-17295;	;formula	C22H28BrN5O3
chebi:64281				sclarene		(+)-sclarene	272.46810	C20H32	InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,17-18H,1-3,8-14H2,4-6H3/t17-,18-,20+/m0/s1	(4aS,5S,8aS)-1,1,4a-trimethyl-6-methylene-5-(3-methylenepent-4-en-1-yl)decahydronaphthalene	KYLKKZSVPLUGCC-CMKODMSKSA-N	Delta(8,17.13,16.14)-labdatriene	[H][C@]1(CCC(=C)C=C)C(=C)CC[C@@]2([H])C(C)(C)CCC[C@]12C	labda-8(17),13(16),14-triene	sclarene				cas	511-02-4;	;formula	C20H32;	;agr	IND43636008;	;reaxys	2523112;	;metacyc	CPD-14025;	;pmid	12710734	10793256	20397107	21404436
chebi:57320				citramalyl-CoA(5-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)C([O-])=O	C26H37N7O20P3S	InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13-,17-,18-,19+,23-,26?/m1/s1	XYGOWHUIVNMEIA-NOUMMWROSA-I	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxylato-3-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]diphosphate}	892.59300				formula	C26H37N7O20P3S
chebi:62394				Gly-Cpa-Ala-Gly-Ala(4-Py)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		UCERIDRADBCUSQ-ADOCRPHWSA-N	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1CC1)NC(=O)CN)C(O)=O	C69H109N19O28	1652.71430	Gly(Cpa)AlaGlyAla(4-Py)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr	GA(Cy)AGA(4-Py)K(5-GalO)GEQGPKGET	glycyl-3-cyclopropyl-L-alanyl-L-alanylglycyl-3-pyridin-4-yl-L-alanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	InChI=1S/C69H109N19O28/c1-33(79-65(110)43(24-35-8-9-35)82-48(92)27-72)59(104)75-28-51(95)83-44(25-36-18-21-74-22-19-36)66(111)85-39(11-10-37(26-71)115-69-58(103)57(102)56(101)46(32-89)116-69)61(106)77-30-49(93)80-41(13-16-53(97)98)63(108)84-40(12-15-47(73)91)62(107)78-31-52(96)88-23-5-7-45(88)67(112)86-38(6-3-4-20-70)60(105)76-29-50(94)81-42(14-17-54(99)100)64(109)87-55(34(2)90)68(113)114/h18-19,21-22,33-35,37-46,55-58,69,89-90,101-103H,3-17,20,23-32,70-72H2,1-2H3,(H2,73,91)(H,75,104)(H,76,105)(H,77,106)(H,78,107)(H,79,110)(H,80,93)(H,81,94)(H,82,92)(H,83,95)(H,84,108)(H,85,111)(H,86,112)(H,87,109)(H,97,98)(H,99,100)(H,113,114)/t33-,34+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+,55-,56-,57-,58+,69+/m0/s1		chebi:24396		pmid	21423632;	;formula	C69H109N19O28
chebi:116196				N-[(4-fluorophenyl)methylideneamino]-2,6-dimethyl-4-quinolinamine		CC1=CC2=C(C=C1)N=C(C=C2NN=CC3=CC=C(C=C3)F)C	IYNVAAFEWIWHER-UHFFFAOYSA-N	InChI=1S/C18H16FN3/c1-12-3-8-17-16(9-12)18(10-13(2)21-17)22-20-11-14-4-6-15(19)7-5-14/h3-11H,1-2H3,(H,21,22)	C18H16FN3	293.339				lincs	LSM-27652;	;formula	C18H16FN3
chebi:93112				[6-iodo-2-methyl-1-[2-(4-morpholinyl)ethyl]-3-indolyl]-(4-methoxyphenyl)methanone		504.362	C23H25IN2O3	CC1=C(C2=C(N1CCN3CCOCC3)C=C(C=C2)I)C(=O)C4=CC=C(C=C4)OC	JHOTYHDSLIUKCJ-UHFFFAOYSA-N	InChI=1S/C23H25IN2O3/c1-16-22(23(27)17-3-6-19(28-2)7-4-17)20-8-5-18(24)15-21(20)26(16)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14H2,1-2H3		chebi:75884		lincs	LSM-3415;	;formula	C23H25IN2O3
chebi:66522				stevastelin B		C34H61N3O9	InChI=1S/C34H61N3O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-27-22(4)30(40)23(5)31(41)36-28(21(2)3)32(42)37-29(24(6)38)33(43)35-26(34(44)46-27)20-45-25(7)39/h21-24,26-30,38,40H,8-20H2,1-7H3,(H,35,43)(H,36,41)(H,37,42)/t22-,23+,24+,26-,27+,28-,29-,30+/m0/s1	CCCCCCCCCCCCC[C@H]1OC(=O)[C@H](COC(C)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)[C@H]1C)C(C)C)[C@@H](C)O	655.86280	UTYDHKYGSNIIDV-RFYOCORYSA-N	[(3S,9S,12R,13R,14R,15R)-13-hydroxy-6-(1-hydroxyethyl)-12,14-dimethyl-2,5,8,11-tetraoxo-9-(propan-2-yl)-15-tridecyl-1-oxa-4,7,10-triazacyclopentadecan-3-yl]methyl acetate		chebi:35213		pmid	8002401	16277304	9195865	8698641	8698640	12109115;	;formula	C34H61N3O9;	;reaxys	7631162
chebi:62675				beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-D-Glc		998.88420	InChI=1S/C37H62N2O29/c1-9(45)38-17-11(47)3-37(36(58)59,67-30(17)19(49)12(48)4-40)68-31-26(56)35(64-27-15(7-43)60-32(57)24(54)23(27)53)63-16(8-44)28(31)65-33-18(39-10(2)46)29(21(51)14(6-42)61-33)66-34-25(55)22(52)20(50)13(5-41)62-34/h11-35,40-44,47-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32?,33-,34-,35-,37-/m0/s1	beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta--Gal-(1->4)-Glc	GM1 analog	NSWYGIPOSHIRHB-PMUPLFRPSA-N	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO	(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)1	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	C37H62N2O29	beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-D-Glcp	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-D-glucose				kegg	G10360;	;reaxys	5724579;	;formula	C37H62N2O29;	;pmid	19105626	14746472	3815403
chebi:38597				triazole		C2H3N3	triazole				formula	C2H3N3
chebi:119210				LSM-30659		InChI=1S/C34H40N4O5/c1-22-18-38(23(2)20-39)33(40)32-31(28-12-8-9-13-29(28)37(32)4)27-11-7-6-10-24(27)21-43-30(22)19-36(3)34(41)35-25-14-16-26(42-5)17-15-25/h6-17,22-23,30,39H,18-21H2,1-5H3,(H,35,41)/t22-,23+,30+/m0/s1	C34H40N4O5	584.706	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO	VWHOEYJBVKWJDQ-DDFCPOBKSA-N		chebi:46867		lincs	LSM-30659;	;formula	C34H40N4O5
chebi:91478				N-[(5-bromo-8-hydroxy-7-quinolinyl)-(2-furanyl)methyl]propanamide		FSKZSCFSPFWKPI-UHFFFAOYSA-N	InChI=1S/C17H15BrN2O3/c1-2-14(21)20-15(13-6-4-8-23-13)11-9-12(18)10-5-3-7-19-16(10)17(11)22/h3-9,15,22H,2H2,1H3,(H,20,21)	CCC(=O)NC(C1=CC=CO1)C2=CC(=C3C=CC=NC3=C2O)Br	375.217	C17H15BrN2O3				lincs	LSM-1244;	;formula	C17H15BrN2O3
chebi:121219				5-amino-N-(2-methoxy-5-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-4-triazolecarboxamide		WPCLARMZPFMCID-UHFFFAOYSA-N	C19H18F3N5O2	InChI=1S/C19H18F3N5O2/c1-11-6-7-15(29-2)14(8-11)24-18(28)16-17(23)27(26-25-16)10-12-4-3-5-13(9-12)19(20,21)22/h3-9H,10,23H2,1-2H3,(H,24,28)	405.374	CC1=CC(=C(C=C1)OC)NC(=O)C2=C(N(N=N2)CC3=CC(=CC=C3)C(F)(F)F)N				lincs	LSM-32662;	;formula	C19H18F3N5O2
chebi:60639				amoxicillin diketopiperazine		C16H19N3O5S	[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)C1NC(=O)C(NC1=O)c1ccc(O)cc1	InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-14(25-16)10-13(22)17-9(12(21)18-10)7-3-5-8(20)6-4-7/h3-6,9-11,14,19-20H,1-2H3,(H,17,22)(H,18,21)(H,23,24)/t9?,10?,11-,14+/m0/s1	IIZCCQJEPBWGJU-YXLKDIQASA-N	amoxicillin 2,5-diketopiperazine	(2R,4S)-2-[5-(4-hydroxyphenyl)-3,6-dioxopiperazin-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid	365.40400		chebi:65061	chebi:48875		pmid	19968633;	;formula	C16H19N3O5S
chebi:62818				alpha-L-IdoUA-(1->4)-D-GlcNS(6S)		C12H21NO17S2	515.42200	InChI=1S/C12H21NO17S2/c14-4-3(13-31(21,22)23)11(20)28-2(1-27-32(24,25)26)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/t2-,3-,4-,5+,6+,7-,8-,9-,11?,12-/m1/s1	alpha-L-idopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose	IdoA-GlcNS6OS	OC1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1NS(O)(=O)=O	TVXJTWZKUCFSCJ-CEAOCLNISA-N	2-deoxy-4-O-alpha-L-idopyranuronosyl-6-O-sulfo-2-(sulfoamino)-D-glucopyranose		chebi:37909		pmid	16860191;	;formula	C12H21NO17S2
chebi:133813				asperenone		InChI=1S/C20H22O/c1-3-20(21)17-11-10-13-18(2)12-6-4-7-14-19-15-8-5-9-16-19/h4-17H,3H2,1-2H3/b6-4+,13-10+,14-7+,17-11+,18-12+	asperyellone	KMNUJIARVHVQCF-SVCWYOIUSA-N	C20H22O	C=1C(=CC=CC1)/C=C/C=C/C=C(/C=C/C=C/C(CC)=O)\\C	278.389				formula	C20H22O
chebi:111028				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		HYZLHQOJAWWHRH-ZXPXOXBPSA-N	InChI=1S/C31H47N3O6S/c1-22-11-14-27(15-12-22)41(37,38)33(7)20-30-23(2)19-34(24(3)21-35)31(36)28-18-26(32(5)6)13-16-29(28)40-25(4)10-8-9-17-39-30/h11-16,18,23-25,30,35H,8-10,17,19-21H2,1-7H3/t23-,24+,25-,30+/m1/s1	C31H47N3O6S	589.789	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C		chebi:24995		lincs	LSM-22471;	;formula	C31H47N3O6S
chebi:91126				2-trans,4-trans-xanthoxin		InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6+/t12-,14+,15-/m0/s1	(E,E)-xanthoxin	2E,4E-xanthoxin	ZTALKMXOHWQNIA-LVMPZUNDSA-N	trans,trans-Xanthoxin	(2E,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-methylpenta-2,4-dienal	250.334	2-trans,4-trans-xanthoxin	C15H22O3	[C@@]12(C(C[C@H](O)C[C@@]1(C)O2)(C)C)/C=C/C(=C/C([H])=O)/C		chebi:32955	chebi:51688		formula	C15H22O3;	;cas	28874-44-4;	;metacyc	CPD-14384;	;reaxys	4353854;	;knapsack	C00037925;	;pmid	12809718	12172025
chebi:32042				Prednisolone 21-all-cis-farnesylate		CC(C)=CCC\\C(C)=C/CC\\C(C)=C/C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	578.780	SBQAKZYUNWNIRL-WNWSKZGLSA-N	Prednisolone 21-all-cis-farnesylate	InChI=1S/C36H50O6/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-32(40)42-22-31(39)36(41)18-16-29-28-14-13-26-20-27(37)15-17-34(26,5)33(28)30(38)21-35(29,36)6/h9,11,15,17,19-20,28-30,33,38,41H,7-8,10,12-14,16,18,21-22H2,1-6H3/b24-11-,25-19-/t28-,29-,30-,33+,34-,35-,36-/m0/s1	C36H50O6				cas	118244-45-4;	;kegg	C13554;	;formula	C36H50O6
chebi:117024				[4-[(2-chlorophenyl)methyl]-1-piperazinyl]-(6,8-dimethyl-2-pyridin-4-yl-4-quinolinyl)methanone		C28H27ClN4O	GIFWDRNCIBUXRZ-UHFFFAOYSA-N	470.994	CC1=CC(=C2C(=C1)C(=CC(=N2)C3=CC=NC=C3)C(=O)N4CCN(CC4)CC5=CC=CC=C5Cl)C	InChI=1S/C28H27ClN4O/c1-19-15-20(2)27-23(16-19)24(17-26(31-27)21-7-9-30-10-8-21)28(34)33-13-11-32(12-14-33)18-22-5-3-4-6-25(22)29/h3-10,15-17H,11-14,18H2,1-2H3				lincs	LSM-28472;	;formula	C28H27ClN4O
chebi:9566				thioridazine		2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine	CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1	Mellaril-S	370.57500	KLBQZWRITKRQQV-UHFFFAOYSA-N	Mellerets	10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine	C21H26N2S2	InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3	Orsanil	Mellaril	tioridazina	Meleril	Thioridazin	Melleril	3-Methylmercapto-N-(2'-(N-methyl-2-piperidyl)ethyl)phenothiazine	10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine	thioridazine	Sonapax	thioridazinum	Malloryl	Mallorol	Mellerette				wikipedia	Thioridazine;	;cas	50-52-2;	;lincs	LSM-1863;	;kegg	D00373;	;hmdb	HMDB14817;	;formula	C21H26N2S2;	;beilstein	94457;	;drugbank	DB00679;	;pmid	11686961	20825390	10796547	1650428	26956010	17876580	19747949	17764469	9352572	27068340	27023487;	;reaxys	94457
chebi:78199				alkylacylglycero-3-phosphoethanolamine zwitterion		[NH3+]CCOP([O-])(=O)OCC(CO[*])O[*]	C6H12NO7PR2	monoalkylmonoacylglycero-3-phosphoethanolamine		chebi:64611	chebi:72823		formula	C6H12NO7PR2
chebi:97524				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid		InChI=1S/C22H21F3N2O6/c23-22(24,25)11-1-3-12(4-2-11)26-21(31)27-13-5-6-17-15(7-13)16-8-14(9-19(29)30)32-18(10-28)20(16)33-17/h1-7,14,16,18,20,28H,8-10H2,(H,29,30)(H2,26,27,31)/t14-,16+,18+,20-/m1/s1	C22H21F3N2O6	466.408	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)O	RRHNJWQDAKAZMZ-VKSDOSABSA-N				lincs	LSM-8903;	;formula	C22H21F3N2O6
chebi:131220				2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-[[oxo-[3-(trifluoromethyl)phenyl]methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		MPULVBUDJGIXBK-HQRMLTQVSA-N	C24H23F3N2O6	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)C(F)(F)F)CC(=O)O	492.445	InChI=1S/C24H23F3N2O6/c1-29-18-7-6-16(11-21(30)31)35-20(18)12-34-19-8-5-15(10-17(19)23(29)33)28-22(32)13-3-2-4-14(9-13)24(25,26)27/h2-5,8-10,16,18,20H,6-7,11-12H2,1H3,(H,28,32)(H,30,31)/t16-,18+,20-/m0/s1				lincs	LSM-13574;	;formula	C24H23F3N2O6
chebi:129172				LSM-40723		456.600	YCMWBXHYJYTYML-CCDWMCETSA-N	C25H32N2O4S	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC	InChI=1S/C25H32N2O4S/c1-3-6-19-7-9-20(10-8-19)25-23-17-26(15-4-5-16-27(23)24(25)18-28)32(29,30)22-13-11-21(31-2)12-14-22/h3,6-14,23-25,28H,4-5,15-18H2,1-2H3/t23-,24-,25+/m0/s1				lincs	LSM-40723;	;formula	C25H32N2O4S
chebi:53739				d3-PMMA macromolecule		d3-PMMA	(C5H8O2)n	poly[1-(methoxycarbonyl)-1-((2)H3)methylethylene]	poly[methyl 2-((2)H3)methylacrylate]				formula	(C5H8O2)n
chebi:53547				2-deoxyhexitol		2-deoxyhexitols		chebi:24583		
chebi:62648				alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		C53H92N3O28R	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	alpha-GalNAc-(1->3)-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer	GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer	alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	alpha-GalNAc-(1->3)-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer	1219.30090	(Gal)2 (GalNAc)1 (Glc)1 (GlcNAc)1 (Cer)1	N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide		chebi:23073		kegg	G12261;	;pmid	1373469;	;formula	C53H92N3O28R
chebi:125280				(6R,7S,8aS)-N-(5-aminopentyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide		C19H26N4O4	374.435	VFOBRQACALCCMO-ZOBUZTSGSA-N	InChI=1S/C19H26N4O4/c20-8-2-1-3-9-21-18(26)14-10-15-19(27)22-11-16(25)23(15)17(14)12-4-6-13(24)7-5-12/h4-7,14-15,17,24H,1-3,8-11,20H2,(H,21,26)(H,22,27)/t14-,15-,17-/m0/s1	C1[C@@H]([C@@H](N2[C@@H]1C(=O)NCC2=O)C3=CC=C(C=C3)O)C(=O)NCCCCCN				lincs	LSM-36751;	;formula	C19H26N4O4
chebi:81121				Isofraxidin		222.19410	7-Hydroxy-6,8-dimethoxy-2H-1-benzopyran-2-one	InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3	COc1cc2ccc(=O)oc2c(OC)c1O	C11H10O5	HOEVRHHMDJKUMZ-UHFFFAOYSA-N				cas	486-21-5;	;kegg	C17480;	;formula	C11H10O5
chebi:70905				N-icosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		InChI=1S/C42H87N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-41(46)43-39(37-51-52(48,49)50-36-35-44(4,5)6)42(47)40(45)33-30-27-24-22-21-23-26-29-32-38(2)3/h38-40,42,45,47H,7-37H2,1-6H3,(H-,43,46,48,49)/t39-,40+,42-/m0/s1	N-eicosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine	C42H87N2O7P	LLBOCCQTDNAVSD-LFVSMIGWSA-N	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	763.12310		chebi:70776		formula	C42H87N2O7P
chebi:73286				3-iodobenzyl-5'-N-methylcarboxamidoadenosine		3-IB-Meca	C18H19IN6O4	CF-101	InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1	HUJXGQILHAUCCV-MOROJQBDSA-N	IB-MECA	CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12	(2S,3S,4R,5R)-5-{6-[(3-iodobenzyl)amino]-9H-purin-9-yl}-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide	N(6)-(3-iodobenzyl)-5'-N-methylcarboxamidoadenosine	CF 101	510.28570	N(6)-(3-iodo-benzyl)adenosine-5'-N-methyluronamide	1-Deoxy-1-(6-(((3-iodophenyl)methyl)amino)-9H-purin-9-yl)-N-methyl-beta-D-ribofuranuronamide		chebi:22260	chebi:29347		cas	152918-18-8;	;pmid	23454010	23597562	23098658	23088669;	;formula	C18H19IN6O4;	;reaxys	6831623
chebi:101395				N-[(2S,4aS,12aS)-5-methyl-2-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-thiazolecarboxamide		513.611	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=CSC=N5)C(=O)N3C	MBWHXZFHLNKYMT-RBDMOPTHSA-N	C25H31N5O5S	InChI=1S/C25H31N5O5S/c1-28-7-9-30(10-8-28)23(31)12-17-4-5-20-22(35-17)13-34-21-6-3-16(11-18(21)25(33)29(20)2)27-24(32)19-14-36-15-26-19/h3,6,11,14-15,17,20,22H,4-5,7-10,12-13H2,1-2H3,(H,27,32)/t17-,20-,22+/m0/s1				lincs	LSM-12758;	;formula	C25H31N5O5S
chebi:112000				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		InChI=1S/C28H36N4O5S2/c1-19-6-9-23(10-7-19)39(34,35)30-22-8-11-25-24(14-22)28(33)31(4)16-26(36-5)20(2)15-32(21(3)18-37-25)17-27-29-12-13-38-27/h6-14,20-21,26,30H,15-18H2,1-5H3/t20-,21-,26+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4	572.742	PEPLWFCUXOTHLS-ISJBWFOZSA-N	C28H36N4O5S2		chebi:24995		lincs	LSM-23413;	;formula	C28H36N4O5S2
chebi:131940				[6)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->]n		Streptococcus suis serotype 14 capsular polysaccharide	[6)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)]-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->]n	(C43H70N2O33)n.H2O	[6)[Neu5Ac(alpha2-6)Gal(beta1-4)GlcNAc(beta1-3)]Gal(beta1-3)Gal(beta1-4)Glc(beta1-]n	S. suis serotype 14 capsular polysaccharide	[6)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->]n	0.0	[6)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->]n				pmid	26912653	23527632;	;formula	(C43H70N2O33)n.H2O
chebi:61520				(KDO)2-(palmitoleoyl)-lipid IVA(6-)		GUGOELZTMNFFOJ-MHGVWHNGSA-H	2076.40560	InChI=1S/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/p-6/b32-31-/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1	C100H176N2O38P2	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO	(9Z)-hexadecenoyl-(Kdo)2-lipid IVA	(KDO)2-(palmitoleoyl-myristoyl)-lipid IVA hexaanion		chebi:60086		metacyc	KDO2-PALMITOLEOYL-LIPID-IVA;	;formula	C100H176N2O38P2
chebi:111605				(2R,3S)-8-(dimethylamino)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		349.468	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C)[C@@H](C)CO	C19H31N3O3	WTLSFXRNHZPOMH-DEYYWGMASA-N	InChI=1S/C19H31N3O3/c1-13-10-22(14(2)12-23)19(24)16-9-15(21(5)6)7-8-17(16)25-18(13)11-20(3)4/h7-9,13-14,18,23H,10-12H2,1-6H3/t13-,14-,18-/m0/s1		chebi:23665		lincs	LSM-23019;	;formula	C19H31N3O3
chebi:115032				3-oxo-2,4-dihydroquinoxaline-1-carboxylic acid (phenylmethyl) ester		XIJVGCYRIIUFKS-UHFFFAOYSA-N	282.295	C1C(=O)NC2=CC=CC=C2N1C(=O)OCC3=CC=CC=C3	C16H14N2O3	InChI=1S/C16H14N2O3/c19-15-10-18(14-9-5-4-8-13(14)17-15)16(20)21-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,19)		chebi:33308		lincs	LSM-26494;	;formula	C16H14N2O3
chebi:122020				2-ethyl-4-[(4-ethylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid		C24H24N2O2	XGPGJZYXXIXRGK-UHFFFAOYSA-N	372.460	InChI=1S/C24H24N2O2/c1-3-16-9-11-17(12-10-16)13-18-14-26(4-2)15-20-22(24(27)28)19-7-5-6-8-21(19)25-23(18)20/h5-13H,3-4,14-15H2,1-2H3,(H,27,28)	CCC1=CC=C(C=C1)C=C2CN(CC3=C(C4=CC=CC=C4N=C23)C(=O)O)CC				lincs	LSM-33463;	;formula	C24H24N2O2
chebi:121951				6-[3-[(2-hydroxyphenyl)methyl]-1H-benzimidazol-2-ylidene]-1-cyclohexa-2,4-dienone		C1=CC=C(C(=C1)CN2C3=CC=CC=C3NC2=C4C=CC=CC4=O)O	316.354	InChI=1S/C20H16N2O2/c23-18-11-5-1-7-14(18)13-22-17-10-4-3-9-16(17)21-20(22)15-8-2-6-12-19(15)24/h1-12,21,23H,13H2	PPQXGFOEKWNULU-UHFFFAOYSA-N	C20H16N2O2				lincs	LSM-33394;	;formula	C20H16N2O2
chebi:20774				7-(beta-D-glucosyloxy)indole-3-acetic acid		7-(O-beta-glucosyloxy)indole-3-acetic acid		chebi:24803		formula	
chebi:125807				1-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		KULYSGMCKHFPFK-CLCXKQKWSA-N	InChI=1S/C21H34N4O4/c1-13(2)22-21(28)23-16-7-8-18-17(9-16)20(27)25(15(4)12-26)10-14(3)19(29-18)11-24(5)6/h7-9,13-15,19,26H,10-12H2,1-6H3,(H2,22,23,28)/t14-,15-,19+/m1/s1	C21H34N4O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C)[C@H](C)CO	406.520		chebi:35618		lincs	LSM-37375;	;formula	C21H34N4O4
chebi:89231				DG(18:1(9Z)/14:1(9Z)/0:0)		Diacylglycerol(18:1/14:1)	Diacylglycerol(18:1n9/14:1n5)	Diacylglycerol	Diglyceride	DAG(18:1n9/14:1n5)	DG(18:1/14:1)	DG(18:1w9/14:1w5)	C35H64O5	FQEGLIKCKLHEGC-QGYSHCINSA-N	DAG(32:2)	564.881	O(C[C@](CO)(OC(CCCCCCC/C=C\\CCCC)=O)[H])C(CCCCCCC/C=C\\CCCCCCCC)=O	Diacylglycerol(32:2)	1-Oleoyl-2-myristoleoyl-sn-glycerol	DG(32:2)	(2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl (9Z)-octadec-9-enoate	Diacylglycerol(18:1w9/14:1w5)	DG(18:1n9/14:1n5)	DAG(18:1w9/14:1w5)	InChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h10,12,16-17,33,36H,3-9,11,13-15,18-32H2,1-2H3/b12-10-,17-16-/t33-/m0/s1	DAG(18:1/14:1)		chebi:18035		hmdb	HMDB07212;	;pmid	20671299;	;formula	C35H64O5
chebi:113425				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcyclohexanecarboxamide		C23H39N5O4	UQDZIKNGRITESQ-WAOWUJCRSA-N	449.588	InChI=1S/C23H39N5O4/c1-17-13-27(18(2)15-29)22(30)10-7-11-28-20(12-24-25-28)16-32-21(17)14-26(3)23(31)19-8-5-4-6-9-19/h12,17-19,21,29H,4-11,13-16H2,1-3H3/t17-,18+,21+/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3CCCCC3)[C@H](C)CO		chebi:24995		lincs	LSM-24835;	;formula	C23H39N5O4
chebi:128353				(6R,7R,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-phenyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)NC5=CC=CC=C5	VRBTUMPNFWEVOL-OHSXHVKISA-N	C28H31N3O3	InChI=1S/C28H31N3O3/c32-19-25-27(22-15-13-21(14-16-22)12-11-20-7-3-1-4-8-20)24-17-30(18-26(33)31(24)25)28(34)29-23-9-5-2-6-10-23/h2,5-6,9-10,13-16,20,24-25,27,32H,1,3-4,7-8,17-19H2,(H,29,34)/t24-,25-,27+/m0/s1	457.565				lincs	LSM-39908;	;formula	C28H31N3O3
chebi:101146				LSM-12515		C30H35FN2O3	InChI=1S/C30H35FN2O3/c1-21-16-33(22(2)19-34)30(35)28-14-7-6-13-27(28)26-12-5-4-10-24(26)20-36-29(21)18-32(3)17-23-9-8-11-25(31)15-23/h4-15,21-22,29,34H,16-20H2,1-3H3/t21-,22+,29+/m0/s1	490.610	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC(=CC=C4)F)[C@H](C)CO	ZIZYGTWNPVBARE-DKGMKSHISA-N				lincs	LSM-12515;	;formula	C30H35FN2O3
chebi:81233				Schizonepetoside B		330.37340	ZJJQMILJDZZZHQ-UHFFFAOYSA-N	C16H26O7	CC1CCC(C(=O)C1)C1(C)COC2OC(CO)C(O)C(O)C2O1	InChI=1S/C16H26O7/c1-8-3-4-9(10(18)5-8)16(2)7-21-15-14(23-16)13(20)12(19)11(6-17)22-15/h8-9,11-15,17,19-20H,3-7H2,1-2H3				kegg	C17635;	;formula	C16H26O7
chebi:117470				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		454.516	InChI=1S/C25H30N2O6/c1-31-15-24(30)27-17-7-8-21-19(11-17)20-12-18(32-22(14-28)25(20)33-21)13-23(29)26-10-9-16-5-3-2-4-6-16/h2-8,11,18,20,22,25,28H,9-10,12-15H2,1H3,(H,26,29)(H,27,30)/t18-,20-,22-,25+/m0/s1	C25H30N2O6	CMSFJVGZZAIMOJ-XZFMWLAQSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCCC4=CC=CC=C4				lincs	LSM-28919;	;formula	C25H30N2O6
chebi:36180		chebi:22957	chebi:22956		butenedioate		VZCYOOQTPOCHFL-UHFFFAOYSA-L	114.05628	[H]C(=C([H])C([O-])=O)C([O-])=O	C4H2O4	but-2-enedioate	InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2		chebi:28965	chebi:61336		gmelin	874013;	;formula	C4H2O4
chebi:55491				glycerol 1-phosphodiester		glycerophosphodiesters	glycerophosphodiester	C3H8O6PR	glycerol 1-phosphodiesters	glycerol-1-phosphodiester	OCC(O)COP(O)(=O)O[*]	glycerol 1-phosphodiester (OLD)	glycerol-1-phosphodiesters	171.06580				formula	C3H8O6PR
chebi:63294				DY-677(2-)		3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-2-{3-[6,8,8-trimethyl-2-phenyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}indoline-5-sulfonate	InChI=1S/C43H48N2O12S3/c1-29-28-42(2,3)45(21-11-23-59(51,52)53)37-27-39-34(26-33(29)37)31(24-38(57-39)30-12-6-5-7-13-30)14-8-15-40-43(4,19-9-16-41(46)47)35-25-32(60(54,55)56)17-18-36(35)44(40)20-10-22-58(48,49)50/h5-8,12-15,17-18,24-28H,9-11,16,19-23H2,1-4H3,(H3-,46,47,48,49,50,51,52,53,54,55,56)/p-2	C43H46N2O12S3	[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O	LGIUVMVUVJAPPL-UHFFFAOYSA-L	879.02700	DY-677 dianion		chebi:33554		formula	C43H46N2O12S3
chebi:7631				Norhyoscyamine		OC[C@@H](C(=O)O[C@H]1CC2CCC(C1)N2)c1ccccc1	ATKYNAZQGVYHIB-MLGYPOCJSA-N	Norhyoscyamine	275.343	C16H21NO3	InChI=1S/C16H21NO3/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12/h1-5,12-15,17-18H,6-10H2/t12?,13?,14?,15-/m1/s1		chebi:25384		cas	537-29-1;	;kegg	C10862;	;knapsack	C00002297;	;formula	C16H21NO3
chebi:30151				aluminide(1-)		Al(-)	26.98154	Aluminum anion	aluminide(1-)	Al	InChI=1S/Al/q-1	[Al-]	SBLSYFIUPXRQRY-UHFFFAOYSA-N	aluminide(-I)		chebi:33627		cas	22325-47-9;	;formula	Al
chebi:90491				phosphatidylserine (20:4/20:4)		PS 20:4/20:4	phosphatidylserine 20:4/20:4	C46H74NO10P	PS(20:4/20:4)	C(C(COP(=O)(OC[C@@H](C(=O)O)N)O)OC(=O)*)OC(=O)*	832.056		chebi:18303		formula	C46H74NO10P
chebi:60362				(KDO)3-lipid IVA		3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose	2066.23700	C92H166N2O44P2	tri[3-deoxy-D-manno-octulosonyl]-lipid IV(A)	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O	VTTDOFKNPMAETP-SGONGESZSA-N	InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(98)45-69(106)93-73-83(130-71(108)47-59(100)43-39-35-31-27-23-19-15-11-7-3)78(113)67(128-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(99)42-38-34-30-26-22-18-14-10-6-2)84(131-72(109)48-60(101)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(129-85)56-127-90(87(114)115)50-65(76(111)80(134-90)63(104)53-96)133-92(89(118)119)51-66(77(112)81(136-92)64(105)54-97)132-91(88(116)117)49-61(102)75(110)79(135-91)62(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1		chebi:25051		formula	C92H166N2O44P2
chebi:129178				N'-(2-aminophenyl)-N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)[C@H](C)CO)C)CN(C)C	InChI=1S/C36H55N5O6/c1-25-22-41(26(2)24-42)36(45)29-21-28(18-19-32(29)47-27(3)13-11-12-20-46-33(25)23-40(4)5)38-34(43)16-7-6-8-17-35(44)39-31-15-10-9-14-30(31)37/h9-10,14-15,18-19,21,25-27,33,42H,6-8,11-13,16-17,20,22-24,37H2,1-5H3,(H,38,43)(H,39,44)/t25-,26-,27-,33+/m1/s1	653.853	C36H55N5O6	PNYYFPKFZGOVKX-CDNUTCOBSA-N		chebi:24995		lincs	LSM-40729;	;formula	C36H55N5O6
chebi:9514				Thalmine		C37H40N2O6	608.725	COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(Oc5c(O)c(OC)cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc56)cc34	Thalmine	CASHVZNATRNXDE-KYJUHHDHSA-N	InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)34-20-27(24)29(38)17-23-8-11-31(41-3)33(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(43-5)36(40)37(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/t29-,30-/m0/s1				cas	7682-65-7;	;kegg	C09659;	;knapsack	C00027494	C00001922;	;formula	C37H40N2O6
chebi:100280				1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]-3-(3-methoxyphenyl)urea		LPRUTVLBIHKZIS-CEXWTWQISA-N	InChI=1S/C21H31N3O5/c1-28-16-7-5-6-15(12-16)22-21(27)23-18-9-8-17(29-19(18)14-25)13-20(26)24-10-3-2-4-11-24/h5-7,12,17-19,25H,2-4,8-11,13-14H2,1H3,(H2,22,23,27)/t17-,18+,19-/m1/s1	COC1=CC=CC(=C1)NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)N3CCCCC3	C21H31N3O5	405.489				lincs	LSM-11655;	;formula	C21H31N3O5
chebi:70429				Cyclobuxophylline K		HHRXHLXZXPRKOE-WSYJSIOHSA-N	InChI=1S/C26H41NO/c1-8-17-18(28)15-24(5)20-10-9-19-22(2,3)21(27(6)7)11-12-25(19)16-26(20,25)14-13-23(17,24)4/h8,19-21H,9-16H2,1-7H3/b17-8-/t19-,20-,21-,23+,24-,25+,26-/m0/s1	C26H41NO	[H][C@@]12CC[C@@]3([H])[C@]4(C)CC(=O)\\C(=C\\C)[C@@]4(C)CC[C@]33C[C@]13CC[C@H](N(C)C)C2(C)C	383.60980				pmid	20954721;	;formula	C26H41NO
chebi:30767				(R)-tropic acid		InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1	(2R)-3-hydroxy-2-phenylpropanoic acid	JACRWUWPXAESPB-QMMMGPOBSA-N	C9H10O3	OC[C@H](C(O)=O)c1ccccc1	166.17390		chebi:30765		beilstein	3198309;	;formula	C9H10O3
chebi:60820				1-C-(indol-3-yl)glycerol 3-phosphate(2-)		1-C-(indol-3-yl)glycerol 3-phosphate dianion	285.18980	InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/p-2	NQEQTYPJSIEPHW-UHFFFAOYSA-L	2,3-dihydroxy-3-(1H-indol-3-yl)propyl phosphate	1-C-(indol-3-yl)glycerol 3-phosphate (2-)	OC(COP([O-])([O-])=O)C(O)c1c[nH]c2ccccc12	C11H12NO6P				formula	C11H12NO6P
chebi:97600				N-[(2S,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-chlorobenzamide		CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4Cl)CC(=O)NCC(F)(F)F	C25H25ClF3N3O5	539.932	KEGRQPVLAXHQPZ-DLVCFXQMSA-N	InChI=1S/C25H25ClF3N3O5/c1-32-19-8-7-15(11-22(33)30-13-25(27,28)29)37-21(19)12-36-20-9-6-14(10-17(20)24(32)35)31-23(34)16-4-2-3-5-18(16)26/h2-6,9-10,15,19,21H,7-8,11-13H2,1H3,(H,30,33)(H,31,34)/t15-,19+,21-/m0/s1				lincs	LSM-8979;	;formula	C25H25ClF3N3O5
chebi:81665				Phthalate 3,4-cis-dihydrodiol		O[C@H]1C=CC(C(O)=O)=C([C@H]1O)C(O)=O	C8H8O6	SBNAJYFFJXNDIG-NJGYIYPDSA-N	InChI=1S/C8H8O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,4,6,9-10H,(H,11,12)(H,13,14)/t4-,6-/m0/s1	200.14550		chebi:61355		kegg	C18314;	;formula	C8H8O6
chebi:74756				Pro-Asp		C9H14N2O5	230.21790	L-Pro-L-Asp	L-prolyl-L-aspartic acid	prolylaspartic acid	GLEOIKLQBZNKJZ-WDSKDSINSA-N	OC(=O)C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O	PD	InChI=1S/C9H14N2O5/c12-7(13)4-6(9(15)16)11-8(14)5-2-1-3-10-5/h5-6,10H,1-4H2,(H,11,14)(H,12,13)(H,15,16)/t5-,6-/m0/s1	Prolyl-Aspartate		chebi:46761		hmdb	HMDB29013;	;reaxys	22125;	;formula	C9H14N2O5
chebi:72598				gibberellin A13		C20H26O7	GA13	(1S,2S,4aR,4bR,7R,9aR,10S,10aS)-2-hydroxy-1-methyl-8-methylenedodecahydro-4aH-7,9a-methanobenzo[a]azulene-1,4a,10-tricarboxylic acid	InChI=1S/C20H26O7/c1-9-7-19-8-10(9)3-4-11(19)20(17(26)27)6-5-12(21)18(2,16(24)25)14(20)13(19)15(22)23/h10-14,21H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/t10-,11-,12+,13-,14-,18-,19+,20-/m1/s1	(1alpha,2beta,4aalpha,4bbeta,10beta)-2-hydroxy-1-methyl-8-methylenegibbane-1,4a,10-tricarboxylic acid	[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)([C@@H](O)CC[C@@]21C(O)=O)C(O)=O	378.41620	UYRCHWLYXIQJKK-HMRRIYTKSA-N		chebi:20859	chebi:27093		metacyc	CPD-6221;	;reaxys	3040724;	;formula	C20H26O7;	;pmid	14298462
chebi:59661				colistimethate(5-)		colistin methanesulfonate(5-)	C57H102N16O28S5R	CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O	colistimethate penta-anion	1634.87000		chebi:33554		formula	C57H102N16O28S5R
chebi:62956				sodium dimethylarsinate		InChI=1S/C2H7AsO2.Na/c1-3(2,4)5;/h1-2H3,(H,4,5);/q;+1/p-1	IHQKEDIOMGYHEB-UHFFFAOYSA-M	[Na+].C[As](C)([O-])=O	Hydroxydimethylarsine oxide, sodium salt	Sodium dimethyl arsinate	((Dimethylarsino)oxy)sodium-As-oxide	159.97920	((Dimethylarsino)oxy)sodium As-oxide	Dimethylarsinic acid sodium salt	sodium dimethyl arsonide	sodium cacodylate	C2H6AsNaO2	Cacodylate de sodium	Cacodylic acid sodium salt	Sodium salt of cacodylic acid				cas	124-65-2;	;reaxys	3702348;	;formula	C2H6AsNaO2;	;pmid	161110
chebi:60363				(KDO)4-lipid IVA		C100H178N2O51P2	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose	2286.41360	TYLUQSNCPDWDDX-CHQVSXKGSA-N	InChI=1S/C100H178N2O51P2/c1-5-9-13-17-21-25-29-33-37-41-59(107)45-73(116)101-77-89(143-75(118)47-61(109)43-39-35-31-27-23-19-15-11-7-3)83(124)71(141-92(77)153-155(136,137)138)57-139-91-78(102-74(117)46-60(108)42-38-34-30-26-22-18-14-10-6-2)90(144-76(119)48-62(110)44-40-36-32-28-24-20-16-12-8-4)88(152-154(133,134)135)72(142-91)58-140-97(93(125)126)50-68(80(121)85(148-97)65(113)54-104)146-99(95(129)130)52-70(82(123)87(150-99)67(115)56-106)147-100(96(131)132)51-69(81(122)86(151-100)66(114)55-105)145-98(94(127)128)49-63(111)79(120)84(149-98)64(112)53-103/h59-72,77-92,103-115,120-124H,5-58H2,1-4H3,(H,101,116)(H,102,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,97-,98-,99-,100-/m1/s1	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O[C@@]6(C[C@@H](O)[C@@H](O)[C@H](O6)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O5)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O	tetra[3-deoxy-D-manno-octulosonyl]-lipid IV(A)		chebi:25051		formula	C100H178N2O51P2
chebi:130643				[(8S,9S,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C25H31N3O2	WBNOWOOYVTXOTG-DSITVLBTSA-N	COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4=CC=NC=C4	InChI=1S/C25H31N3O2/c1-30-16-4-5-20-6-8-22(9-7-20)25-23-18-27(17-21-10-12-26-13-11-21)14-2-3-15-28(23)24(25)19-29/h6-13,23-25,29H,2-3,14-19H2,1H3/t23-,24+,25+/m1/s1	405.533				lincs	LSM-42192;	;formula	C25H31N3O2
chebi:83687				sertaconazole nitrate		racemic sertaconazole nitrate	rac-sertaconazole nitrate	(+-)-sertaconazole nitrate	rac-1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole nitrate	(RS)-sertaconazole nitrate	Ertaczo	C20H16Cl3N3O4S	500.78300	sertaconazole mononitrate	Zalain				kegg	D08510;	;formula	C20H16Cl3N3O4S;	;drugbank	DB01153;	;cas	99592-39-9;	;patent	MX2007002924;	;pmid	1627185	16032974	20349685	24909149	16868738	20505747	24511475	17121064	19537285	19925567	8803954	24249898	23360372	21746955	21968663	16822638	1391101	21818511	18693645;	;reaxys	5375607
chebi:103837				2-(8-quinolinylthio)acetic acid		InChI=1S/C11H9NO2S/c13-10(14)7-15-9-5-1-3-8-4-2-6-12-11(8)9/h1-6H,7H2,(H,13,14)	219.261	UDBABHVKOSPWKD-UHFFFAOYSA-N	C1=CC2=C(C(=C1)SCC(=O)O)N=CC=C2	C11H9NO2S				lincs	LSM-15187;	;formula	C11H9NO2S
chebi:117976				N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]ethyl]-3-(1-piperidinyl)propanamide		C1CCN(CC1)CCC(=O)NCC[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)CC3=CN=CC=C3	InChI=1S/C23H36N4O4/c28-17-21-20(26-23(30)15-18-5-4-10-24-16-18)7-6-19(31-21)8-11-25-22(29)9-14-27-12-2-1-3-13-27/h4-5,10,16,19-21,28H,1-3,6-9,11-15,17H2,(H,25,29)(H,26,30)/t19-,20-,21-/m1/s1	ZCGNSQNJACZJHF-NJDAHSKKSA-N	432.557	C23H36N4O4				lincs	LSM-29425;	;formula	C23H36N4O4
chebi:115893				1-(3-fluorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33FN4O4	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C	IAEXBJMXVKONHW-SAHWJRBASA-N	472.553	InChI=1S/C25H33FN4O4/c1-16-13-29(3)17(2)15-34-22-12-20(28-25(32)27-19-8-6-7-18(26)11-19)9-10-21(22)24(31)30(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17+,23-/m1/s1		chebi:24995		lincs	LSM-27350;	;formula	C25H33FN4O4
chebi:60417				Man-beta1-2-Ins-1-P-Cer(d20:0/26:0)		mannosylinositol phosphorylceramide A (20:0/26:0)	1112.49660	XGYQPQQQKFLIET-PIGUMLMHSA-N	(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(beta-D-mannopyranosyloxy)cyclohexyl hydrogen phosphate	MIPC-1 (C26)	1D-6-O-(beta-D-mannopyranosyl)-myo-inositol 1-[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl hydrogen phosphate]	MIPC-A (C26)	C58H114NO16P	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC	InChI=1S/C58H114NO16P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-48(62)59-45(46(61)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)44-72-76(70,71)75-57-54(68)52(66)51(65)53(67)56(57)74-58-55(69)50(64)49(63)47(43-60)73-58/h45-47,49-58,60-61,63-69H,3-44H2,1-2H3,(H,59,62)(H,70,71)/t45-,46+,47+,49+,50-,51+,52+,53-,54+,55-,56+,57+,58-/m0/s1	mannosylinositol phosphorylceramide A (C26)		chebi:25168		pmid	18296751	9368039;	;formula	C58H114NO16P
chebi:39342				(1R)-trans-(alphaR)-cyphenothrin		CC(C)=C[C@@H]1[C@@H](C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C	FJDPATXIBIBRIM-FSSWDIPSSA-N	InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20-,21+,22+/m1/s1	375.46024	C24H25NO3	(R)-cyano(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate		chebi:39341		formula	C24H25NO3
chebi:110288				2-[(1R,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		C24H30N4O5	DYFXALJZQJAGQY-FCMRVMJTSA-N	InChI=1S/C24H30N4O5/c1-28(2)13-23(31)27-16-5-6-20-18(8-16)19-9-17(32-21(14-29)24(19)33-20)10-22(30)26-12-15-4-3-7-25-11-15/h3-8,11,17,19,21,24,29H,9-10,12-14H2,1-2H3,(H,26,30)(H,27,31)/t17-,19+,21+,24-/m0/s1	454.520	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CN=CC=C4		chebi:22475		lincs	LSM-21737;	;formula	C24H30N4O5
chebi:128499				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C39H47N5O6/c1-26-23-44(27(2)25-45)38(47)33-22-31(41-37(46)30-17-19-40-20-18-30)15-16-35(33)50-28(3)10-7-8-21-49-36(26)24-43(4)39(48)42-34-14-9-12-29-11-5-6-13-32(29)34/h5-6,9,11-20,22,26-28,36,45H,7-8,10,21,23-25H2,1-4H3,(H,41,46)(H,42,48)/t26-,27+,28-,36-/m1/s1	UHIMEEWAODCTDO-XRMYXDSJSA-N	C39H47N5O6	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54	681.822		chebi:24995		lincs	LSM-40053;	;formula	C39H47N5O6
chebi:50763				N-hydroxypentahomomethionine		235.34468	DPWLWTOLQTUIJL-UHFFFAOYSA-N	InChI=1S/C10H21NO3S/c1-15-8-6-4-2-3-5-7-9(11-14)10(12)13/h9,11,14H,2-8H2,1H3,(H,12,13)	CSCCCCCCCC(NO)C(O)=O	2-(hydroxyamino)-9-(methylsulfanyl)nonanoic acid	C10H21NO3S		chebi:50760		formula	C10H21NO3S
chebi:66996				N-(2-hydroxyhexacosanoyl)-4-hydroxyeicosasphinganine		N-(2-hydroxyhexacosanoyl)-4R-hydroxyeicosasphinganine	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]hexacosanamide	N-(2-hydroxyhexacosanoyl)-C20-phytosphingosine	CUUCRKRHESTOAG-NKRIFVGSSA-N	CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC	N-(2-hydroxyhexacosanoyl)-4-hydroxyicosasphinganine	InChI=1S/C46H93NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(50)46(52)47-42(41-48)45(51)43(49)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h42-45,48-51H,3-41H2,1-2H3,(H,47,52)/t42-,43+,44?,45-/m0/s1	Cer(t20:0/26:0(2OH))	740.23430	C46H93NO5	PHC-C 20:0/26:0		chebi:71985		formula	C46H93NO5;	;lipid_maps_instance	LMSP02030024
chebi:122372				2-[(2R,5S,6S)-5-[[(cyclopentylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N,N-dimethylacetamide		InChI=1S/C16H29N3O4/c1-19(2)15(21)9-12-7-8-13(14(10-20)23-12)18-16(22)17-11-5-3-4-6-11/h11-14,20H,3-10H2,1-2H3,(H2,17,18,22)/t12-,13+,14-/m1/s1	CN(C)C(=O)C[C@H]1CC[C@@H]([C@H](O1)CO)NC(=O)NC2CCCC2	327.420	MHCXBMBZURQYRG-HZSPNIEDSA-N	C16H29N3O4				lincs	LSM-33815;	;formula	C16H29N3O4
chebi:115767				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C19H31N3O5S	413.533	IWUYHSCDOFQSQQ-DEYYWGMASA-N	InChI=1S/C19H31N3O5S/c1-6-28(24,25)21-15-7-8-17-16(9-15)19(23)22(4)11-18(26-5)13(2)10-20-14(3)12-27-17/h7-9,13-14,18,20-21H,6,10-12H2,1-5H3/t13-,14-,18-/m0/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@@H]([C@H](CN(C2=O)C)OC)C)C		chebi:24995		lincs	LSM-27224;	;formula	C19H31N3O5S
chebi:119806				3-(2,5-dioxo-1-pyrrolidinyl)-N-(2-methyl-1,3-dioxo-5-isoindolyl)benzamide		CN1C(=O)C2=C(C1=O)C=C(C=C2)NC(=O)C3=CC(=CC=C3)N4C(=O)CCC4=O	377.351	VRCAFJHRQGTCBG-UHFFFAOYSA-N	C20H15N3O5	InChI=1S/C20H15N3O5/c1-22-19(27)14-6-5-12(10-15(14)20(22)28)21-18(26)11-3-2-4-13(9-11)23-16(24)7-8-17(23)25/h2-6,9-10H,7-8H2,1H3,(H,21,26)		chebi:48470		lincs	LSM-31250;	;formula	C20H15N3O5
chebi:97554				3-chloro-N-[(2S,3R)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide		JTCZGLOUSBJUER-HOIFWPIMSA-N	C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC	C22H30Cl2N2O6S2	InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-7-5-6-19(24)12-21)22(32-4)14-25(3)33(28,29)20-10-8-18(23)9-11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17-,22-/m0/s1	553.522		chebi:35358		lincs	LSM-8933;	;formula	C22H30Cl2N2O6S2
chebi:58343				adenosine 3',5'-bismonophosphate(4-)		C10H11N5O10P2	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O	InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-4/t4-,6-,7-,10-/m1/s1	3',5'-di-O-phosphonatoadenosine	423.16940	adenosine 3',5'-bismonophosphate	adenosine 3',5'-bismonophosphate tetraanion	WHTCPDAXWFLDIH-KQYNXXCUSA-J	adenosine 3',5'-bisphosphate				formula	C10H11N5O10P2
chebi:48680				sorbofuranose		sorbofuranose	C6H12O6		chebi:27922		formula	C6H12O6
chebi:101985				LSM-13346		C29H33FN2O5S	QWRJLEHIBFFHOL-LGVUCKNBSA-N	540.648	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@H](C)CO	InChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)25-13-7-6-12-24(25)23-11-5-4-10-22(23)19-37-27(20)17-31(3)38(35,36)28-15-9-8-14-26(28)30/h4-15,20-21,27,33H,16-19H2,1-3H3/t20-,21-,27-/m1/s1		chebi:35358		lincs	LSM-13346;	;formula	C29H33FN2O5S
chebi:102241				[(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-pyridinyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone		CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CN=CC=C4)C(=O)N5CCC6=CC=CC=C6C5	MWNPJFSJRUIJTE-SBEKKQRLSA-N	InChI=1S/C34H36N4O3S/c1-34(2,3)42(41)38-22-28-19-29(33(40)37-16-13-23-8-4-5-9-27(23)21-37)36-32(31(28)30(38)14-17-39)25-11-6-10-24(18-25)26-12-7-15-35-20-26/h4-12,15,18-20,30,39H,13-14,16-17,21-22H2,1-3H3/t30-,42-/m1/s1	C34H36N4O3S	580.742				lincs	LSM-13597;	;formula	C34H36N4O3S
chebi:69436				3-O-feruloylcycloartenol		cycloartenol ferulate	602.88610	(3beta)-9,19-cyclolanost-24-en-3-yl 4-hydroxy-3-methoxycinnamate	cycloartenol ferulic acid ester	9beta,19-cyclolanost-24-en-3beta-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27?,29-,32+,33+,34+,37-,38+,39-,40+/m1/s1	COc1cc(ccc1O)\\C=C\\C(=O)O[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C)C(C)CCC=C(C)C	3beta-(4-hydroxy-3-methoxy-trans-cinnamoyloxy)-9beta,19-cyclo-lanost-24-ene	C40H58O4	FODTZLFLDFKIQH-CYEBEXFSSA-N		chebi:36087		cas	21238-33-5;	;pmid	19577449	8369001	9821812	3444123	21848266;	;formula	C40H58O4;	;reaxys	3188008
chebi:114425				4,5-dichloro-1-[2-(4-chlorophenoxy)ethyl]imidazole		InChI=1S/C11H9Cl3N2O/c12-8-1-3-9(4-2-8)17-6-5-16-7-15-10(13)11(16)14/h1-4,7H,5-6H2	ZSPABGAMDMXDMB-UHFFFAOYSA-N	C1=CC(=CC=C1OCCN2C=NC(=C2Cl)Cl)Cl	C11H9Cl3N2O	291.561		chebi:35618		lincs	LSM-25886;	;formula	C11H9Cl3N2O
chebi:58217				pentachlorophenolate		265.32900	InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H/p-1	IZUPBVBPLAPZRR-UHFFFAOYSA-M	pentachlorophenol	pentachlorophenolate	pentachlorophenolate(1-)	[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	pentachlorophenolate anion	pentachlorophenoxide	C6Cl5O	2,3,4,5,6-pentachlorobenzen-1-olate				pmid	8680829;	;formula	C6Cl5O;	;reaxys	3613001
chebi:95208				2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-propan-2-yl ester		CC1=C(C(C(=C(N1)C#N)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC(C)C	FAIIFDPAEUKBEP-UHFFFAOYSA-N	InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3	385.371	C19H19N3O6				lincs	LSM-6501;	;formula	C19H19N3O6
chebi:94236				1-(3,4-dimethylphenyl)-4-(4-methyl-1-piperidinyl)phthalazine		C22H25N3	InChI=1S/C22H25N3/c1-15-10-12-25(13-11-15)22-20-7-5-4-6-19(20)21(23-24-22)18-9-8-16(2)17(3)14-18/h4-9,14-15H,10-13H2,1-3H3	UNXWHEKNJQKQJW-UHFFFAOYSA-N	CC1CCN(CC1)C2=NN=C(C3=CC=CC=C32)C4=CC(=C(C=C4)C)C	331.455				lincs	LSM-4859;	;formula	C22H25N3
chebi:96404				1-[[(2S,3S)-8-(4-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	InChI=1S/C30H30F3N5O4/c1-18-15-38(19(2)17-39)28(40)25-12-22(21-6-4-20(13-34)5-7-21)14-35-27(25)42-26(18)16-37(3)29(41)36-24-10-8-23(9-11-24)30(31,32)33/h4-12,14,18-19,26,39H,15-17H2,1-3H3,(H,36,41)/t18-,19+,26+/m0/s1	581.587	C30H30F3N5O4	KJZOGGIMPWHLRO-GNBJCERTSA-N				lincs	LSM-7783;	;formula	C30H30F3N5O4
chebi:31522				Doxorubicin hydrochloride		C27H29NO11.HCl	Doxorubicin hydrochloride				cas	25316-40-9;	;kegg	D01275;	;formula	C27H29NO11.HCl
chebi:52487				dehydroabietadienal		abieta-8,11,13-trien-18-al	InChI=1S/C20H28O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12-14,18H,5,7,9-11H2,1-4H3/t18-,19-,20+/m0/s1	C20H28O	[H]C(=O)[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C	284.43570	Dehydroabietinal	Dehydroabietic aldehyde	YCLCHPWRGSDZKL-SLFFLAALSA-N	Dehydroabietal				cas	13601-88-2;	;beilstein	2218584;	;formula	C20H28O
chebi:16633		chebi:13165	chebi:21385	chebi:49562	chebi:6298		L-selenocysteine		SELENOCYSTEINE	L-Selenozystein	L-Selenocysteine	N[C@@H](C[SeH])C(O)=O	C3H7NO2Se	168.05000	L-Selenocystein	InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1	ZKZBPNGNEQAJSX-REOHCLBHSA-N	Selenocysteine	(2R)-2-amino-3-selanylpropanoic acid	3-selenyl-L-alanine		chebi:9093	chebi:83813	chebi:15705		wikipedia	Selenocysteine;	;beilstein	2498378;	;pdbechem	CSE;	;kegg	C05688;	;hmdb	HMDB03288;	;formula	C3H7NO2Se;	;cas	10236-58-5;	;metacyc	L-SELENOCYSTEINE;	;pmid	18429173	11733012;	;ecmdb	ECMDB03288;	;reaxys	2498378
chebi:91037				L-o-tyrosine		L-3-(o-hydroxyphenyl)alanine	WRFPVMFCRNYQNR-ZETCQYMHSA-N	L-ortho-tyrosine	(2S)-2-amino-3-(2-hydroxyphenyl)propanoic acid	181.189	L-3-(2-hydroxyphenyl)alanine	L-o-Tyr	2-hydroxy-L-phenylalanine	OC=1C(C[C@H](N)C(O)=O)=CC=CC1	L-2-Tyr	C9H11NO3	L-2-tyrosine	InChI=1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13)/t7-/m0/s1		chebi:91038		pmid	26077893;	;formula	C9H11NO3;	;reaxys	2416158
chebi:62335				alpha-D-GalpNAc-(1->3)-beta-D-Galp		2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranose	C14H25NO11	N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactose	InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10-,11-,12+,13-,14-/m1/s1	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O	IXWNIYCPCRHGAE-HRPFRAFISA-N	GalNAca1-3Galb	GalNAcalpha1-3Galbeta	alpha-D-GalNAc-(1->3)-beta-D-Gal	3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-beta-D-galactopyranose	383.34840	alphaGalNAc(1->3)betaGal		chebi:60246		reaxys	5635327;	;formula	C14H25NO11;	;pmid	7521740	19443021	25568069
chebi:23256				cis,cis-2-hydroxy-6-oxohepta-2,4-dienoate		cis,cis-2-hydroxy-6-oxohept-2,4-dienoate		chebi:35976	chebi:36059		um-bbd_compid	c0284
chebi:15874		chebi:12636	chebi:21817	chebi:7371		N(2)-malonyl-D-tryptophan		290.27144	InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1	OC(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O	OVEAWSPZRGBTSS-LLVKDONJSA-N	(2R)-2-[(carboxyacetyl)amino]-3-(1H-indol-3-yl)propanoic acid	N2-Malonyl-D-tryptophan	C14H14N2O5	N-(carboxyacetyl)-D-tryptophan				kegg	C03414;	;knapsack	C00000118;	;formula	C14H14N2O5
chebi:125910				LSM-37477		CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)COC)CCC(F)(F)F)CO	412.447	InChI=1S/C21H27F3N2O3/c1-3-4-15-5-7-16(8-6-15)19-17(11-27)26(10-9-21(22,23)24)20(19)13-25(14-20)18(28)12-29-2/h3-8,17,19,27H,9-14H2,1-2H3/t17-,19+/m1/s1	WAHADWBAURCFAY-MJGOQNOKSA-N	C21H27F3N2O3				lincs	LSM-37477;	;formula	C21H27F3N2O3
chebi:110445				2-[(1R,3R,4aS,9aR)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclopentylacetamide		C25H30N2O6S	InChI=1S/C25H30N2O6S/c28-15-23-25-21(13-18(32-23)14-24(29)26-16-6-4-5-7-16)20-12-17(10-11-22(20)33-25)27-34(30,31)19-8-2-1-3-9-19/h1-3,8-12,16,18,21,23,25,27-28H,4-7,13-15H2,(H,26,29)/t18-,21+,23-,25-/m1/s1	LRZRSLNOFHOUJI-NGCSHXQWSA-N	486.583	C1CCC(C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5		chebi:35358		lincs	LSM-21892;	;formula	C25H30N2O6S
chebi:49137				2-deoxy-2-fluoro-D-glucose		C6H11FO5	2-deoxy-2-fluoro-D-glucose				formula	C6H11FO5
chebi:38886				1-phenyl-1,6-dihydropyridazine		1-phenyl-1,6-dihydropyridazine	FUKIGZSYYBJVGP-UHFFFAOYSA-N	158.19988	C1C=CC=NN1c1ccccc1	InChI=1S/C10H10N2/c1-2-6-10(7-3-1)12-9-5-4-8-11-12/h1-8H,9H2	C10H10O2				beilstein	509800;	;formula	C10H10O2
chebi:26389				purine deoxyribonucleoside triphosphate		purine deoxyribonucleoside triphosphates		chebi:16516	chebi:26393		
chebi:89559				PC(18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z))		GPCho(18:3n6/18:3n3)	Lecithin	PC(18:3/18:3)	PC(18:3w6/18:3w3)	GPCho(18:3w6/18:3w3)	GPCho(36:6)	InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,26,28,42H,6-8,10,12-13,18-19,24-25,27,29-41H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,23-21-,28-26-/t42-/m1/s1	C44H76NO8P	Phosphatidylcholine(36:6)	PC(18:3n6/18:3n3)	ZTJWDXHNCGVNRM-HIAIPKTQSA-N	PC(36:6)	trimethyl(2-{[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)azanium	1-g-Linolenoyl-2-a-linolenoyl-sn-glycero-3-phosphocholine	PC aa C36:6	GPCho(18:3/18:3)	Phosphatidylcholine(18:3n6/18:3n3)	Phosphatidylcholine(18:3w6/18:3w3)	Phosphatidylcholine(18:3/18:3)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	1-gamma-Linolenoyl-2-alpha-linolenoyl-sn-glycero-3-phosphocholine	778.052		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08173;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H76NO8P;	;pmid	24023812
chebi:57639				4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde(1-)		4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde	228.17880	(2E,4Z,6S)-6-ammonio-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioate	C9H10NO6	4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde anion	InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-4+/t6-/m0/s1	FNEGJFDTWWXQES-QTWONPPNSA-M	[NH3+][C@@H](CC(=C\\C=O)\\C=C(\\O)C([O-])=O)C([O-])=O	(2E,4Z,6S)-6-azaniumyl-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioate		chebi:35693		formula	C9H10NO6
chebi:81675				7,9,12-Octaketide intermediate 3		335.35200	CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC(=O)S[*]	C16H15O6S				kegg	C18329;	;formula	C16H15O6S
chebi:104044				2-chloro-1-[4-(1-phenylethyl)-1-piperazinyl]ethanone		266.767	SFALRUMUWIIQMK-UHFFFAOYSA-N	C14H19ClN2O	CC(C1=CC=CC=C1)N2CCN(CC2)C(=O)CCl	InChI=1S/C14H19ClN2O/c1-12(13-5-3-2-4-6-13)16-7-9-17(10-8-16)14(18)11-15/h2-6,12H,7-11H2,1H3		chebi:18000		lincs	LSM-15402;	;formula	C14H19ClN2O
chebi:88926				PC(20:5(5Z,8Z,11Z,14Z,17Z)/16:0)		1-Eicosapentaenoyl-2-palmitoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(20:5/16:0)	Phosphatidylcholine(36:5)	InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23,25,28,30,42H,6-7,9,11-13,15,17-19,22,24,26-27,29,31-41H2,1-5H3/b10-8-,16-14-,21-20-,25-23-,30-28-/t42-/m1/s1	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(36:5)	GPCho(20:5w3/16:0)	GPCho(36:5)	Lecithin	(2-{[(2R)-2-(hexadecanoyloxy)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(20:5/16:0)	PC aa C36:5	PC(20:5n3/16:0)	PC(20:5w3/16:0)	780.067	SUZYROYNFNQALJ-MHEIZRSESA-N	Phosphatidylcholine(20:5n3/16:0)	GPCho(20:5/16:0)	Phosphatidylcholine(20:5w3/16:0)	C44H78NO8P	GPCho(20:5n3/16:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08495;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H78NO8P
chebi:94314				7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione		311.337	DSFGXPJYDCSWTA-UHFFFAOYSA-N	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O	InChI=1S/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3	C13H21N5O4				lincs	LSM-4950;	;formula	C13H21N5O4
chebi:74009				3-O-methylphospho-[2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->]n-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(3-)		3-O-methylphospho-[2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->]n-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol	C100H165NO46P3(C24H40O20)n				pmid	15184370	22875852;	;formula	C100H165NO46P3(C24H40O20)n
chebi:82427				orange G		C.I. Food Orange 4	acid orange 10	disodium 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonate	C.I. Acid Orange 10, disodium salt	InChI=1S/C16H12N2O7S2.2Na/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-17+;;	C.I. 16230	452.36900	HSXUHWZMNJHFRV-QIKYXUGXSA-L	[Na+].[Na+].Oc1ccc2cc(cc(c2c1\\N=N\\c1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O	C.I. Acid Orange No. 10	C.I. Acid Orange 10	C16H10N2Na2O7S2				wikipedia	Orange_G;	;kegg	C19372;	;formula	C16H10N2Na2O7S2;	;cas	1936-15-8;	;pmid	25132495	25935699;	;reaxys	7457792
chebi:80055				Nostocyclopeptide A3		IFBHVTFUCLENGH-BRCHQKTHSA-N	804.93150	InChI=1S/C41H56N8O9/c1-5-25(4)36-40(57)47-32(22-50)41(58)49-21-24(3)16-33(49)39(56)45-28(17-26-8-6-23(2)7-9-26)19-43-31(18-27-10-12-29(51)13-11-27)37(54)44-20-35(53)46-30(38(55)48-36)14-15-34(42)52/h6-13,19,24-25,28,30-33,36,50-51H,5,14-18,20-22H2,1-4H3,(H2,42,52)(H,44,54)(H,45,56)(H,46,53)(H,47,57)(H,48,55)/b43-19+/t24-,25-,28-,30+,31-,32-,33-,36-/m0/s1	C41H56N8O9	CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)\\N=C\\[C@H](Cc2ccc(C)cc2)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)NC1=O		chebi:23449		kegg	C15725;	;formula	C41H56N8O9
chebi:75247				pridinol		pridinolum	OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1	1,1-Diphenyl-3-(1-piperidyl)-1-propanol	InChI=1S/C20H25NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,22H,3,8-9,14-17H2	pridinol	1,1-Diphenyl-3-piperidino-1-propanol	alpha,alpha-diphenyl-1-piperidinepropanol	3-(N-Piperidyl)-1,1-diphenyl-1-propanol	alpha-(2-piperidinoethyl)benzhydrol	RQXCLMGKHJWMOA-UHFFFAOYSA-N	alpha,alpha-Diphenyl-1-piperidinepropanol	C20H25NO	295.41860	1,1-diphenyl-3-(piperidin-1-yl)propan-1-ol		chebi:26878		wikipedia	Pridinol;	;lincs	LSM-6559;	;kegg	D08418;	;formula	C20H25NO;	;cas	511-45-5;	;patent	EP1362585	WO9624352;	;reaxys	252983;	;pmid	3832136	17325466	8102927	22051772
chebi:120082				2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		371.407	QXJDCVBLBQBSAR-YUELXQCFSA-N	COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)OC	C16H21NO7S	InChI=1S/C16H21NO7S/c1-22-11-3-6-13(7-4-11)25(20,21)17-14-8-5-12(9-16(19)23-2)24-15(14)10-18/h3-8,12,14-15,17-18H,9-10H2,1-2H3/t12-,14-,15+/m1/s1		chebi:35358		lincs	LSM-31525;	;formula	C16H21NO7S
chebi:112124				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C27H37N3O4/c1-6-14-30-16-19(2)25(33-5)17-29(4)27(32)23-15-22(12-13-24(23)34-18-20(30)3)28-26(31)21-10-8-7-9-11-21/h7-13,15,19-20,25H,6,14,16-18H2,1-5H3,(H,28,31)/t19-,20+,25+/m1/s1	467.601	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C	C27H37N3O4	SWHZQECMUFTZAT-RNHFSVANSA-N		chebi:24995		lincs	LSM-23536;	;formula	C27H37N3O4
chebi:49090				alpha-D-tagatofuranose		RFSUNEUAIZKAJO-VANKVMQKSA-N	180.15588	InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1	C6H12O6	OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@H]1O	alpha-D-tagatofuranose		chebi:49088		beilstein	2206309;	;reaxys	2206309;	;formula	C6H12O6
chebi:83685				arasertaconazole		437.77000	C20H15Cl3N2OS	JLGKQTAYUIMGRK-IBGZPJMESA-N	arasertaconazol	InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2/t19-/m0/s1	arasertaconazolum	1-[(2R)-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole	(R)-sertaconazole	Clc1ccc([C@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1	arasertaconazole		chebi:83682		cas	583057-48-1;	;patent	EP2436374	WO2012041966;	;reaxys	11333066;	;formula	C20H15Cl3N2OS
chebi:112772				2-[3-(4-methoxyphenyl)-1-benzo[f]quinolinyl]acetic acid ethyl ester		InChI=1S/C24H21NO3/c1-3-28-23(26)15-18-14-22(17-8-11-19(27-2)12-9-17)25-21-13-10-16-6-4-5-7-20(16)24(18)21/h4-14H,3,15H2,1-2H3	C24H21NO3	MPSVZSZPZTUWDP-UHFFFAOYSA-N	371.429	CCOC(=O)CC1=CC(=NC2=C1C3=CC=CC=C3C=C2)C4=CC=C(C=C4)OC				lincs	LSM-24182;	;formula	C24H21NO3
chebi:39352				dinitrophenol		dinitrophenols	dinitrophenol	C6H4N2O5				cas	25550-58-7;	;formula	C6H4N2O5
chebi:68193				Echinulin		DIKMWTRJIZQJMY-NTKDMRAZSA-N	C[C@H]1NC(=O)[C@@H](Cc2c([nH]c3c(CC=C(C)C)cc(CC=C(C)C)cc23)C(C)(C)C=C)NC1=O	InChI=1S/C29H39N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-15,19,24,32H,1,12-13,16H2,2-8H3,(H,30,34)(H,31,33)/t19-,24-/m1/s1	C29H39N3O2	461.63890				pmid	21667972;	;formula	C29H39N3O2
chebi:68761				cytoglobosin C		C[C@H]1C\\C=C\\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)\\C=C/[C@H](O)[C@H](O)\\C(C)=C\\1	VWKVHGIGUCPWKR-VNYNHGGISA-N	InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-14,16-17,23,25-26,28-30,33,35,37-38H,8,15H2,1-4H3,(H,34,39)/b10-7+,13-12-,18-14+/t17-,23-,25-,26-,28-,29+,30+,32+/m0/s1	(3S,3aR,6S,6aR,7E,10S,11E,13R,14S,15Z,17aR)-6,13,14-trihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3,3a,6,6a,9,10,13,14-octahydro-1H-cyclotrideca[d]isoindole-1,17(2H)-dione	530.65450	C32H38N2O5				chemspider	24675360;	;pmid	20225834;	;formula	C32H38N2O5;	;reaxys	20548375
chebi:16050		chebi:7206	chebi:21613	chebi:12469		N-acetylisatin		LPGDEHBASRKTDG-UHFFFAOYSA-N	InChI=1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3	N-Acetylisatin	C10H7NO3	Acetylisatin	1-Acetylisatin	1-Acetyl-indole-2,3-dione	1-acetyl-1H-indole-2,3-dione	189.16752	CC(=O)N1C(=O)C(=O)c2ccccc12		chebi:24793		cas	574-17-4;	;kegg	C02172;	;formula	C10H7NO3;	;beilstein	144609;	;pmid	10086325	1763945	17378546;	;reaxys	144609
chebi:118607				4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]-3-oxanyl]benzamide		414.471	C1C[C@H]([C@H](O[C@H]1CC(=O)NCCC2=CC=CC=C2)CO)NC(=O)C3=CC=C(C=C3)F	C23H27FN2O4	InChI=1S/C23H27FN2O4/c24-18-8-6-17(7-9-18)23(29)26-20-11-10-19(30-21(20)15-27)14-22(28)25-13-12-16-4-2-1-3-5-16/h1-9,19-21,27H,10-15H2,(H,25,28)(H,26,29)/t19-,20-,21-/m1/s1	TXCGFGBWYOSXMX-NJDAHSKKSA-N				lincs	LSM-30056;	;formula	C23H27FN2O4
chebi:95730				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide		InChI=1S/C23H35N5O5S/c1-17-8-5-6-9-22(17)34(31,32)26(4)14-21-18(2)12-28(19(3)15-29)23(30)10-7-11-27-13-20(16-33-21)24-25-27/h5-6,8-9,13,18-19,21,29H,7,10-12,14-16H2,1-4H3/t18-,19+,21+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)N=N2)[C@H](C)CO	C23H35N5O5S	493.621	BGKHIKCFNCIYGU-QKNQBKEWSA-N		chebi:24995		lincs	LSM-7109;	;formula	C23H35N5O5S
chebi:88293				Fast green FCF(1+)		VVJKKKDJADMKNM-UHFFFAOYSA-O	C1=C(C=CC(=C1)/C(/C2=CC=C(C=C2S(O)(=O)=O)O)=C\\3/C=C/C(/C=C3)=[N+](\\CC4=CC=CC(=C4)S(O)(=O)=O)/CC)N(CC5=CC=CC(=C5)S(O)(=O)=O)CC	N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-hydroxy-2-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium	C37H37N2O10S3	765.897	InChI=1S/C37H36N2O10S3/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47,48)49)29-13-17-31(18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49)/p+1				formula	C37H37N2O10S3
chebi:101842				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-phenylmethanesulfonamide		C24H33N3O5S	475.603	InChI=1S/C24H33N3O5S/c1-17-13-25-18(2)15-32-22-11-10-20(12-21(22)24(28)27(3)14-23(17)31-4)26-33(29,30)16-19-8-6-5-7-9-19/h5-12,17-18,23,25-26H,13-16H2,1-4H3/t17-,18+,23-/m1/s1	ITUDOLAPOXZKHG-IEGUWTFLSA-N	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-13204;	;formula	C24H33N3O5S
chebi:29294				dideuterium		Deuterium	D2	4.02820	[2H][2H]	dideuterium	UFHFLCQGNIYNRP-VVKOMZTBSA-N	(2)H2	InChI=1S/H2/h1H/i1+1D		chebi:18276		cas	7782-39-0;	;gmelin	259248	18;	;formula	D2
chebi:79630				1-[2-(4-Hydroxyphenyl)-1-benzofuran-3-yl]ethanone		CUTLWGKWIWWQBH-UHFFFAOYSA-N	2-(4-Hydroxyphenyl)-3-benzofuranyl methyl ketone	CC(=O)c1c(oc2ccccc12)-c1ccc(O)cc1	InChI=1S/C16H12O3/c1-10(17)15-13-4-2-3-5-14(13)19-16(15)11-6-8-12(18)9-7-11/h2-9,18H,1H3	252.26470	C16H12O3				kegg	C15111;	;formula	C16H12O3
chebi:101449				2-[(1S,3S,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		CSQKNNUUWCECGY-YALMDMJRSA-N	InChI=1S/C26H32N4O5/c31-15-23-25-21(12-19(34-23)13-24(32)28-14-16-7-9-27-10-8-16)20-11-18(5-6-22(20)35-25)30-26(33)29-17-3-1-2-4-17/h5-11,17,19,21,23,25,31H,1-4,12-15H2,(H,28,32)(H2,29,30,33)/t19-,21-,23-,25+/m0/s1	480.557	C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=NC=C5	C26H32N4O5				lincs	LSM-12812;	;formula	C26H32N4O5
chebi:51232		chebi:5742	chebi:43198		2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole		Hoe 33342	2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazole	2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE	PRDFBSVERLRRMY-UHFFFAOYSA-N	bisbenzimide	452.55106	CCOc1ccc(cc1)-c1nc2ccc(cc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CCN(C)CC1	Hoechst 33342	2'-(4-ethoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bi-1H-benzimidazole	C27H28N6O	2'-(p-ethoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bibenzimidazole	InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)				cas	23491-52-3;	;lincs	LSM-2168;	;kegg	C11189;	;formula	452.55106	C27H28N6O;	;beilstein	1234011;	;pdbechem	HT1
chebi:102362				2-[(1R,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		C1CCC(CC1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	SGAJFFANPLXWDT-TUTLFNSSSA-N	InChI=1S/C26H31FN2O6S/c27-16-6-9-20(10-7-16)36(32,33)29-18-8-11-23-21(12-18)22-13-19(34-24(15-30)26(22)35-23)14-25(31)28-17-4-2-1-3-5-17/h6-12,17,19,22,24,26,29-30H,1-5,13-15H2,(H,28,31)/t19-,22-,24+,26+/m0/s1	C26H31FN2O6S	518.600		chebi:35358		lincs	LSM-13714;	;formula	C26H31FN2O6S
chebi:84850				L-selenohomocysteine zwitterion		L-selenohomocysteine	C4H9NO2Se	[NH3+][C@@H](CC[SeH])C([O-])=O	RCWCGLALNCIQNM-VKHMYHEASA-N	182.08000	(2S)-2-azaniumyl-4-selanylbutanoate	InChI=1S/C4H9NO2Se/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1		chebi:59869		metacyc	SELENOHOMOCYSTEINE;	;formula	C4H9NO2Se
chebi:131514				(1R,2S)-tranylcypromine hydrochloride		C9H12ClN	trans-2-phenylcyclopropan-1-amine hydrochloride	ZPEFMSTTZXJOTM-OULXEKPRSA-N	D-tranylcypromine hydrochloride	[C@H]1(C2=CC=CC=C2)[C@H](N)C1.Cl	(1R,2S)-2-phenylcyclopropan-1-aminium chloride	InChI=1S/C9H11N.ClH/c10-9-6-8(9)7-4-2-1-3-5-7;/h1-5,8-9H,6,10H2;1H/t8-,9+;/m0./s1	(+)-tranylcypromine hydrochloride	(1R,2S)-2-phenylcyclopropan-1-amine hydrochloride	169.652				reaxys	5986859;	;formula	C9H12ClN
chebi:17120		chebi:14398	chebi:24569		hexanoate		n-caproate	FUZZWVXGSFPDMH-UHFFFAOYSA-M	CH3-[CH2]4-COO(-)	hexylate	1-pentanecarboxylate	capronate	C6H11O2	1-hexanoate	hexoate	n-hexanoate	1-pentacarboxylate	CCCCCC([O-])=O	butylacetate	InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1	n-hexoate	pentylformate	hexanoate	nPnCO2 anion	n-hexylate	caproate	pentanecarboxylate	115.15034		chebi:58951	chebi:58954	chebi:78116		cas	151-33-7;	;kegg	C01585;	;formula	C6H11O2;	;gmelin	326340;	;beilstein	3601453;	;metacyc	HEXANOATE;	;ecmdb	ECMDB21229
chebi:107491				N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide		C1CN(CC2=CC=CC=C21)C(=O)NC3=CC(=CC=C3)[N+](=O)[O-]	LVZUSTPGZTVFPA-UHFFFAOYSA-N	C16H15N3O3	InChI=1S/C16H15N3O3/c20-16(17-14-6-3-7-15(10-14)19(21)22)18-9-8-12-4-1-2-5-13(12)11-18/h1-7,10H,8-9,11H2,(H,17,20)	297.309				lincs	LSM-18846;	;formula	C16H15N3O3
chebi:59650				amino fatty acid		lipoamino acid	amino FA	carboxylated bases	amino fatty acids	carboxylated base	lipoamino acids		chebi:60690	chebi:33709		formula	
chebi:132341				hypodiol		InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h21-24,31-32H,9-18H2,1-8H3/t21-,22+,23+,24-,27-,28+,29-,30-/m1/s1	olean-13(18)-ene-3beta,11alpha-diol	(3beta,11alpha)-olean-13(18)-ene-3,11-diol	PLLRCYPRRCRXHG-KQCVGMHHSA-N	C30H50O2	442.718	3beta,11alpha-dihydroxy-olean-13(18)-ene	O[C@H]1[C@]2([C@]([C@]3(C(=C4[C@@](CC3)(CCC(C4)(C)C)C)C1)C)(CC[C@@]5([C@@]2(CC[C@H](O)C5(C)C)C)[H])C)[H]	(-)-Hypodiol		chebi:35681		cas	198129-86-1;	;knapsack	C00037290;	;formula	C30H50O2;	;reaxys	7828737
chebi:93599				1H-indole-5-carboxamide		C9H8N2O	InChI=1S/C9H8N2O/c10-9(12)7-1-2-8-6(5-7)3-4-11-8/h1-5,11H,(H2,10,12)	C1=CC2=C(C=CN2)C=C1C(=O)N	160.173	GQMYQEAXTITUAE-UHFFFAOYSA-N		chebi:46921		lincs	LSM-4054;	;formula	C9H8N2O
chebi:77451				beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN-(1->3)-beta-DQuipNAc-(1->2)-beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN-(1->3)-beta-DQuipNAc		HKMUUSDNGSZIQO-RFYREIIHSA-N	InChI=1S/C62H98N12O37/c1-13-23(67-11-75)33(85)39(91)61(98-13)105-44-37(89)27(71-19(7)79)58(110-49(44)53(65)94)103-43-36(88)26(70-18(6)78)57(109-48(43)52(64)93)102-41-30(74-22(10)82)60(100-16(4)32(41)84)107-46-34(86)24(68-12-76)14(2)99-62(46)106-45-38(90)28(72-20(8)80)59(111-50(45)54(66)95)104-42-35(87)25(69-17(5)77)56(108-47(42)51(63)92)101-40-29(73-21(9)81)55(96)97-15(3)31(40)83/h11-16,23-50,55-62,83-91,96H,1-10H3,(H2,63,92)(H2,64,93)(H2,65,94)(H2,66,95)(H,67,75)(H,68,76)(H,69,77)(H,70,78)(H,71,79)(H,72,80)(H,73,81)(H,74,82)/t13-,14-,15-,16-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+,55-,56+,57+,58+,59+,60+,61+,62+/m1/s1	4-deoxy-4-formamido-beta-D-quinovopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyluronamide-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyluronamide-(1->3)-2-acetamido-2-deoxy-beta-D-quinovopyranosyl-(1->2)-4-deoxy-4-formamido-beta-D-quinovopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyluronamide-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyluronamide-(1->3)-2-acetamido-2-deoxy-beta-D-quinovopyranose	C[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O[C@@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O[C@H]5O[C@@H]([C@H](O[C@H]6O[C@@H]([C@H](O[C@@H]7O[C@H](C)[C@@H](NC=O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)C(N)=O)[C@H](O)[C@H]5NC(C)=O)C(N)=O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)C(N)=O)[C@H](O)[C@H]2NC(C)=O)C(N)=O)[C@@H]1O	4,6-dideoxy-4-formamido-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyluronamide-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyluronamide-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucopyranosyl-(1->2)-4,6-dideoxy-4-formamido-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyluronamide-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyluronamide-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucopyranose	4-deoxy-4-formamido-beta-D-quinovosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->3)-N-acetyl-beta-D-quinovosaminyl-(1->2)-4-deoxy-4-formamido-beta-D-quinovosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->3)-N-acetyl-beta-D-quinovosamine	beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-DQuiNAc-(1->2)-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-DQuiNAc	C62H98N12O37	1603.49970				pmid	23844703;	;formula	C62H98N12O37
chebi:128268				(1R)-1-(hydroxymethyl)-7-methoxy-2,9-dimethyl-N-propan-2-yl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		414.542	CC(C)NC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C	GPILBLPXWOLSJY-IBGZPJMESA-N	C23H34N4O3	InChI=1S/C23H34N4O3/c1-15(2)24-22(29)27-10-8-23(9-11-27)14-25(3)19(13-28)21-20(23)17-7-6-16(30-5)12-18(17)26(21)4/h6-7,12,15,19,28H,8-11,13-14H2,1-5H3,(H,24,29)/t19-/m0/s1				lincs	LSM-39823;	;formula	C23H34N4O3
chebi:55399				L-aminoacyl-L-amino acid		L-aminoacyl-L-amino acids		chebi:51569		formula	
chebi:101954				(2R,3S,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		282.313	C1=CC(=CC(=C1)F)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@H]3C#N)CO	C17H15FN2O	InChI=1S/C17H15FN2O/c18-14-3-1-2-13(8-14)11-4-6-12(7-5-11)17-15(9-19)20-16(17)10-21/h1-8,15-17,20-21H,10H2/t15-,16+,17-/m0/s1	WYIJFLWERXFFKQ-BBWFWOEESA-N				lincs	LSM-13315;	;formula	C17H15FN2O
chebi:109066				6-[[(4-chlorophenyl)thio]methyl]-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione		C1=CC=C(C=C1)N2C(=O)C3=C(N2)NC(=CC3=O)CSC4=CC=C(C=C4)Cl	C19H14ClN3O2S	383.853	InChI=1S/C19H14ClN3O2S/c20-12-6-8-15(9-7-12)26-11-13-10-16(24)17-18(21-13)22-23(19(17)25)14-4-2-1-3-5-14/h1-10H,11H2,(H2,21,22,24)	UDYYPRWBKNVMLH-UHFFFAOYSA-N				lincs	LSM-20464;	;formula	C19H14ClN3O2S
chebi:116188				N-[3-[[2-furanyl(oxo)methyl]amino]phenyl]-1-isoquinolinecarboxamide		InChI=1S/C21H15N3O3/c25-20(18-9-4-12-27-18)23-15-6-3-7-16(13-15)24-21(26)19-17-8-2-1-5-14(17)10-11-22-19/h1-13H,(H,23,25)(H,24,26)	GJVHEWNSKJVPJM-UHFFFAOYSA-N	C21H15N3O3	357.363	C1=CC=C2C(=C1)C=CN=C2C(=O)NC3=CC(=CC=C3)NC(=O)C4=CC=CO4				lincs	LSM-27644;	;formula	C21H15N3O3
chebi:100875				LSM-12249		InChI=1S/C27H35N3O3/c1-18-14-30(19(2)16-31)27(32)26-25(22-12-8-9-13-23(22)29(26)5)21-11-7-6-10-20(21)17-33-24(18)15-28(3)4/h6-13,18-19,24,31H,14-17H2,1-5H3/t18-,19+,24+/m0/s1	WKBGSUAXJVLQSN-XLNZFTOWSA-N	449.586	C27H35N3O3	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C)C4=CC=CC=C4N2C)[C@H](C)CO		chebi:46867		lincs	LSM-12249;	;formula	C27H35N3O3
chebi:133785				(S)-mefenpyr-diethyl		InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3/t16-/m0/s1	[C@]1(N(N=C(C1)C(=O)OCC)C=2C=CC(=CC2Cl)Cl)(C(OCC)=O)C	373.232	diethyl (5S)-1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate	C16H18Cl2N2O4	OPGCOAPTHCZZIW-INIZCTEOSA-N		chebi:23990	chebi:23697		formula	C16H18Cl2N2O4
chebi:108241				4-(2-chlorophenoxy)-2-(2-pyridinyl)-6-(trifluoromethyl)pyrimidine		C1=CC=C(C(=C1)OC2=NC(=NC(=C2)C(F)(F)F)C3=CC=CC=N3)Cl	InChI=1S/C16H9ClF3N3O/c17-10-5-1-2-7-12(10)24-14-9-13(16(18,19)20)22-15(23-14)11-6-3-4-8-21-11/h1-9H	C16H9ClF3N3O	351.711	KCIGSSKTLZLPQL-UHFFFAOYSA-N				lincs	LSM-19618;	;formula	C16H9ClF3N3O
chebi:2741				Annofoline		263.376	KYIYXWHVYGBAKF-NVWMEEMDSA-N	InChI=1S/C16H25NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h10-14,18H,2-9H2,1H3/t10-,11+,12-,13-,14-,16-/m1/s1	C16H25NO2	C[C@@H]1C[C@@]23[C@@H]4CCCN2CCC[C@@H]3[C@H](C[C@H]4O)C1=O	Annofoline				cas	664-23-3;	;kegg	C09851;	;knapsack	C00027867	C00001931;	;formula	C16H25NO2
chebi:110908				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	C36H48N4O5	616.791	InChI=1S/C36H48N4O5/c1-26-22-40(27(2)25-41)36(43)32-21-31(38-35(42)20-29-11-6-5-7-12-29)13-14-33(32)45-28(3)10-8-9-19-44-34(26)24-39(4)23-30-15-17-37-18-16-30/h5-7,11-18,21,26-28,34,41H,8-10,19-20,22-25H2,1-4H3,(H,38,42)/t26-,27+,28+,34-/m1/s1	NYAGJJIVOVZRJD-SLCANDRHSA-N		chebi:24995		lincs	LSM-22352;	;formula	C36H48N4O5
chebi:115645				N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide		C15H17NO2S	CC1=CC=C(C=C1)N(C)S(=O)(=O)C2=CC=C(C=C2)C	AFMKTQHRDBNAKW-UHFFFAOYSA-N	InChI=1S/C15H17NO2S/c1-12-4-8-14(9-5-12)16(3)19(17,18)15-10-6-13(2)7-11-15/h4-11H,1-3H3	275.368		chebi:35358		lincs	LSM-27102;	;formula	C15H17NO2S
chebi:94620				(2S)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropyl]-2-pyrrolidinecarboxylic acid		InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16+,17-/m0/s1	CCOC(=O)[C@@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O	C20H28N2O5	GBXSMTUPTTWBMN-UAGQMJEPSA-N	376.447		chebi:16670		lincs	LSM-5558;	;formula	C20H28N2O5
chebi:107832				2-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)oxy]-N-heptylacetamide		OUUJBRWYDJDOHO-UHFFFAOYSA-N	CCCCCCCNC(=O)COC1=CC2=C(C=C1)OC(CC2=O)(C)C	347.449	C20H29NO4	InChI=1S/C20H29NO4/c1-4-5-6-7-8-11-21-19(23)14-24-15-9-10-18-16(12-15)17(22)13-20(2,3)25-18/h9-10,12H,4-8,11,13-14H2,1-3H3,(H,21,23)				lincs	LSM-19209;	;formula	C20H29NO4
chebi:103967				2-(4-chlorophenyl)guanidine		InChI=1S/C7H8ClN3/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H,(H4,9,10,11)	C1=CC(=CC=C1N=C(N)N)Cl	169.612	ZSJNJAJDBNFVCA-UHFFFAOYSA-N	C7H8ClN3				lincs	LSM-15320;	;formula	C7H8ClN3
chebi:122287				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		DRBUEWBLJCFPHK-UDTPNQRGSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3CCC3	372.459	InChI=1S/C21H28N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,10-11,14,16-19,24H,5,8-9,12-13H2,1H3,(H,22,25)(H,23,26)/t14-,17-,18-,19+/m0/s1	C21H28N2O4				lincs	LSM-33730;	;formula	C21H28N2O4
chebi:86371				3,4-dihydroxybutyric acid		OCC(O)CC(O)=O	C4H8O4	DZAIOXUZHHTJKN-UHFFFAOYSA-N	120.10390	InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)	3,4-dihydroxybutanoic acid		chebi:10615		cas	1518-61-2;	;hmdb	HMDB00337;	;reaxys	1721709;	;formula	C4H8O4;	;lipid_maps_instance	LMFA01050461
chebi:127248				(5S,8R)-5,8-bis(phenylmethyl)-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		C1CC2=CN=NN2COC[C@@H](NC(=O)[C@H]1CC3=CC=CC=C3)CC4=CC=CC=C4	InChI=1S/C23H26N4O2/c28-23-20(13-18-7-3-1-4-8-18)11-12-22-15-24-26-27(22)17-29-16-21(25-23)14-19-9-5-2-6-10-19/h1-10,15,20-21H,11-14,16-17H2,(H,25,28)/t20-,21+/m1/s1	GCRQLEHINYBJQK-RTWAWAEBSA-N	390.479	C23H26N4O2				lincs	LSM-38808;	;formula	C23H26N4O2
chebi:86414				3-oxocholesta-4,24-dien-26-oyl-CoA(4-)		1158.09400	GPXOWXUADRQDFI-MVJCTYHBSA-J	C48H70N7O18P3S	C[C@H](CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C48H74N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h9,22,25-27,31-35,38-40,44,58-59H,7-8,10-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1	3-oxo-cholest-4,24-dien-26-oyl-CoA	3-oxocholesta-4,24-dien-26-oyl-coenzyme A(4-)		chebi:131622		metacyc	CPD-13692;	;formula	C48H70N7O18P3S
chebi:43964				7-(diethylamino)-N-[(Z)-2-(2,5-dioxopyrrolidin-1-yl)vinyl]-2-oxo-2H-chromene-3-carboxamide		InChI=1S/C20H21N3O5/c1-3-22(4-2)14-6-5-13-11-15(20(27)28-16(13)12-14)19(26)21-9-10-23-17(24)7-8-18(23)25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,26)/b10-9-	N-[2-(1-MALEIMIDYL)ETHYL]-7-DIETHYLAMINOCOUMARIN-3-CARBOXAMIDE	383.39796	[H]N(\\C([H])=C(\\[H])N1C(=O)C([H])([H])C([H])([H])C1=O)C(=O)c1c([H])c2c([H])c([H])c(c([H])c2oc1=O)N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H]	OJBZDUMTXGGVSP-KTKRTIGZSA-N	C20H21N3O5	7-(diethylamino)-N-[(Z)-2-(2,5-dioxopyrrolidin-1-yl)ethenyl]-2-oxo-2H-chromene-3-carboxamide		chebi:35356	chebi:29347		pdbechem	MDC;	;formula	C20H21N3O5
chebi:70044				Pregna-1,4,20-trien-3-one		296.44640	C21H28O	KFTYFBOHSUEIEJ-NWSAAYAGSA-N	[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C=C	InChI=1S/C21H28O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h4,9,11,13-14,17-19H,1,5-8,10,12H2,2-3H3/t14-,17-,18-,19-,20+,21-/m0/s1				pmid	21235217;	;formula	C21H28O
chebi:83505				perfluorooctane sulfonamidoacetic acid		InChI=1S/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)28-1-2(29)30/h28H,1H2,(H,29,30)	AYLOUUCBACYHAB-UHFFFAOYSA-N	C10H4F17NO4S	OC(=O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	557.18100	N-[(heptadecafluorooctyl)sulfonyl]glycine		chebi:35358	chebi:25384		reaxys	1811103;	;formula	C10H4F17NO4S;	;pmid	24468635
chebi:118320				1-[(2R,3S,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-3-(4-fluorophenyl)urea		311.352	InChI=1S/C15H22FN3O3/c16-10-1-3-11(4-2-10)18-15(21)19-13-6-5-12(7-8-17)22-14(13)9-20/h1-4,12-14,20H,5-9,17H2,(H2,18,19,21)/t12-,13-,14-/m0/s1	C15H22FN3O3	PNFPPQXPTKVRON-IHRRRGAJSA-N	C1C[C@@H]([C@@H](O[C@@H]1CCN)CO)NC(=O)NC2=CC=C(C=C2)F				lincs	LSM-29769;	;formula	C15H22FN3O3
chebi:50048				phenylethylamine		phenylethanamine	C8H11N		chebi:32877		formula	C8H11N
chebi:71440				alpha-KDN-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc		deamino-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine	C29H49NO23	779.69230	3-deoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonyl-(2->3)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose	alpha-KDN-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc	KDNalpha2-3Galbeta1-4(Fucalpha1-3)GlcNAc	WCBCYHXQMFGGOC-AFFOGBTGSA-N	InChI=1S/C29H49NO23/c1-7-14(37)18(41)19(42)26(47-7)51-22-13(30-8(2)34)25(44)48-12(6-33)21(22)50-27-20(43)24(17(40)11(5-32)49-27)53-29(28(45)46)3-9(35)15(38)23(52-29)16(39)10(36)4-31/h7,9-27,31-33,35-44H,3-6H2,1-2H3,(H,30,34)(H,45,46)/t7-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18+,19-,20+,21+,22+,23+,24-,25?,26-,27-,29-/m0/s1	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[3-deoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonyl-(2->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[(6R)-3-deoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose	[H][C@]1(O[C@@](C[C@H](O)[C@H]1O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO				pmid	19443021;	;formula	C29H49NO23
chebi:119629				LSM-31075		C18H28N2O4S	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CNC)C)[C@@H](C)CO	InChI=1S/C18H28N2O4S/c1-5-6-15-7-8-18-16(9-15)24-17(10-19-4)13(2)11-20(14(3)12-21)25(18,22)23/h5-9,13-14,17,19,21H,10-12H2,1-4H3/t13-,14+,17+/m1/s1	NUVSEORICCJOQH-KEYYUXOJSA-N	368.493				lincs	LSM-31075;	;formula	C18H28N2O4S
chebi:110485				2-[(1R,3R,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		519.565	InChI=1S/C29H30FN3O5/c30-23-8-4-5-9-24(23)33-29(36)32-19-10-11-25-21(14-19)22-15-20(37-26(17-34)28(22)38-25)16-27(35)31-13-12-18-6-2-1-3-7-18/h1-11,14,20,22,26,28,34H,12-13,15-17H2,(H,31,35)(H2,32,33,36)/t20-,22+,26-,28-/m1/s1	OEYUNRREIFVABF-UKTDVOJESA-N	C29H30FN3O5	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCCC5=CC=CC=C5				lincs	LSM-21932;	;formula	C29H30FN3O5
chebi:50705				4-methylthiobutanaldoxime		133.21298	[H]C(CCCSC)=NO	4-(methylsulfanyl)butanal oxime	C5H11NOS	InChI=1S/C5H11NOS/c1-8-5-3-2-4-6-7/h4,7H,2-3,5H2,1H3	DNYWTMVKWUGHCB-UHFFFAOYSA-N		chebi:82744		kegg	C17241;	;formula	C5H11NOS
chebi:132562				lysophosphatidylethanolamine O-34:4		LysoPE(O-34:4)	Lyso-PE(O-34:4)	LPE(O-34:4)	[C@](CO*)(O)([H])COP(OCCN)(=O)O	LPE O-34:4	214.134	C39H72NO7P	Lysophosphatidylethanolamine(O-34:4)		chebi:18244		formula	C39H72NO7P
chebi:18027		chebi:13855	chebi:2824		(-)-aristolochene		YONHOSLUBQJXPR-NFAWXSAZSA-N	C[C@@H]1CCCC2=CC[C@H](C[C@@]12C)C(C)=C	(4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene	(-)-aristolochene	4betaH,5alpha-eremophila-9,11-diene	Aristolochene	InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m1/s1	(1R,7R,8aS)-aristolochene	C15H24	204.35106		chebi:36529		cas	26620-71-3;	;beilstein	3588802	2249047;	;kegg	C02004;	;formula	C15H24
chebi:61877				N(6)-(L-homocysteinyl)-L-lysyl-L-leucine		C16H32N4O4S	CC(C)C[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCS)C(O)=O	Nepsilon-Hcy-LysLeu	N(6)-(L-homocysteinyl)-L-lysyl-L-leucine	Nepsilon-Hcy-Lys-Leu	InChI=1S/C16H32N4O4S/c1-10(2)9-13(16(23)24)20-15(22)11(17)5-3-4-7-19-14(21)12(18)6-8-25/h10-13,25H,3-9,17-18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t11-,12-,13-/m0/s1	376.51500	DERCUCLGUUXYQF-AVGNSLFASA-N		chebi:47923		pmid	15131313;	;formula	C16H32N4O4S
chebi:125693				2-[4-(2-aminoethyl)-2-hydroxyphenoxy]ethyl-trimethylammonium 2-[5-(2-aminoethyl)-2-hydroxyphenoxy]ethyl-trimethylammonium		C[N+](C)(C)CCOC1=C(C=C(C=C1)CCN)O.C[N+](C)(C)CCOC1=C(C=CC(=C1)CCN)O	ODFNINQRCUMTGK-UHFFFAOYSA-P	478.669	InChI=1S/2C13H22N2O2/c1-15(2,3)8-9-17-13-5-4-11(6-7-14)10-12(13)16;1-15(2,3)8-9-17-13-10-11(6-7-14)4-5-12(13)16/h2*4-5,10H,6-9,14H2,1-3H3/p+2	C26H46N4O4		chebi:32877		lincs	LSM-37262;	;formula	C26H46N4O4
chebi:104912				2-[[6-[(5-chloro-2,4-dimethoxyanilino)-oxomethyl]-1,2,3,4-tetrahydroacridin-9-yl]thio]acetic acid		486.970	InChI=1S/C24H23ClN2O5S/c1-31-20-11-21(32-2)19(10-16(20)25)27-24(30)13-7-8-15-18(9-13)26-17-6-4-3-5-14(17)23(15)33-12-22(28)29/h7-11H,3-6,12H2,1-2H3,(H,27,30)(H,28,29)	C24H23ClN2O5S	COC1=CC(=C(C=C1NC(=O)C2=CC3=C(C=C2)C(=C4CCCCC4=N3)SCC(=O)O)Cl)OC	FPIJGQYIKXQHHG-UHFFFAOYSA-N				lincs	LSM-16275;	;formula	C24H23ClN2O5S
chebi:75219				1-palmitoyl-2-acetyl-sn-glycero-3-phosphocholine		1-palmitoyl-2-acetyl-sn-phosphatidylcholine	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O	XPAXRSJGGFVTFM-RUZDIDTESA-N	1-Palmitoyl-2-acetyl-sn-glycero-3-phosphorylcholine	(2R)-2-acetoxy-3-(palmitoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	537.66670	1-hexadecanoyl-2-acetyl-sn-glycero-3-phosphocholine	(2R)-2-acetoxy-3-(hexadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	InChI=1S/C26H52NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)32-22-25(35-24(2)28)23-34-36(30,31)33-21-20-27(3,4)5/h25H,6-23H2,1-5H3/t25-/m1/s1	C26H52NO8P	1-O-Palmitoyl-2-O-acetyl-sn-glyceryl-3-phosphorylcholine	PC(16:0/2:0)		chebi:57643		cas	84062-61-3;	;reaxys	4040861;	;pmid	8283038	1819698;	;formula	C26H52NO8P;	;lipid_maps_instance	LMGP01010612
chebi:17131		chebi:1404	chebi:11709	chebi:19908	chebi:11723		(3,5-diiodo-4-hydroxyphenyl)pyruvic acid		431.95048	TZPLBTUUWSVGCY-UHFFFAOYSA-N	3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate	C9H6I2O4	3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoic acid	beta-(3,5-diiodo-4-hydroxyphenyl)pyruvate	InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)	OC(=O)C(=O)Cc1cc(I)c(O)c(I)c1	3,5-Diiodo-4-hydroxyphenylpyruvate				kegg	C01244;	;formula	C9H6I2O4
chebi:39344				cis-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid		cis-3-(2,2-Dibromoethenyl)-2,2-dimethylcyclopropanecarboxylic acid	MDIQXIJPQWLFSD-NJGYIYPDSA-N	C8H10Br2O2	InChI=1S/C8H10Br2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/t4-,6-/m0/s1	rel-(1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarboxylic acid	CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(O)=O	297.97180		chebi:25384		cas	63597-73-9;	;formula	C8H10Br2O2
chebi:53256				poly(p-phenylene ethynylene) macromolecule		(C8H4)n	PPE	poly(1,4-phenyleneethyne-1,2-diyl)	poly(p-phenylene ethynylene)	poly(p-phenyleneethynylene)				formula	(C8H4)n
chebi:6916		chebi:115958		mexiletine		Mexiletine	C11H17NO	1-(2,6-dimethylphenoxy)propan-2-amine	CC(N)COc1c(C)cccc1C	mexiletine	VLPIATFUUWWMKC-UHFFFAOYSA-N	(+-)-1-(2,6-dimethylphenoxy)propan-2-amine	1-(2,6-dimethylphenoxy)-2-propanamine	1-methyl-2-(2,6-xylyloxy)ethanamine	(2RS)-1-(2,6-dimethylphenoxy)-2-aminopropane	mexiletina	179.25880	1-(2',6'-dimethylphenoxy)-2-aminopropane	InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3	mexiletinum		chebi:35618		wikipedia	Mexiletine;	;lincs	LSM-1700;	;kegg	D08215	C07220;	;hmdb	HMDB14523;	;formula	C11H17NO	179.25880;	;patent	US3954872	FR1551055;	;cas	31828-71-4;	;drugbank	DB00379;	;pmid	10883344	11009230;	;reaxys	2092205
chebi:70482				(S)-1'-methylbutyl caffeate		AGXDVPULWUXVDT-PCGIRMHASA-N	250.29030	InChI=1S/C14H18O4/c1-3-4-10(2)18-14(17)8-6-11-5-7-12(15)13(16)9-11/h5-10,15-16H,3-4H2,1-2H3/b8-6+/t10-/m0/s1	CCC[C@H](C)OC(=O)\\C=C\\c1ccc(O)c(O)c1	(2S)-pentan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	C14H18O4		chebi:65331		pmid	20954722;	;formula	C14H18O4;	;reaxys	21092025
chebi:9671				Triamterene		Triamterene	C12H11N7	Dyrenium (TN)				cas	396-01-0;	;kegg	D00386;	;formula	C12H11N7
chebi:5195				furazolidone		FZL	3-{[(5-Nitro-2-furanyl)methylene]amino}-2-oxazolidinone	furazolidone	3-{[(5-nitro-2-furyl)methylene]amino}-1,3-oxazolidin-2-one	225.15830	Furoxone	Furazolidone	5-Nitro-N-(2-oxo-3-oxazolidinyl)-2-furanmethanimine	Nitrofurazolidonum	[O-][N+](=O)c1ccc(C=NN2CCOC2=O)o1	3-(5'-Nitrofurfuralamino)-2-oxazolidone	N-(5-Nitro-2-furfurylidene)-3-amino-2-oxazolidone	3-[(5-Nitrofurylidene)amino]-2-oxazolidone	C8H7N3O5	InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2	Furazolidona	3-[(5-Nitrofurfurylidene)amino]-2-oxazolidinone	Nitrofurazolidone	Furazolidonum	3-[(5-Nitrofurfurylidene)amino]-2-oxazolidone	N-(5-Nitro-2-furfurylidene)-3-aminooxazolidine-2-one	PLHJDBGFXBMTGZ-UHFFFAOYSA-N				wikipedia	Furazolidone;	;beilstein	384794;	;lincs	LSM-6543;	;kegg	D00830	C07999;	;hmdb	HMDB14752;	;formula	C8H7N3O5;	;drugbank	DB00614;	;cas	67-45-8;	;patent	US2742462	US2927110	US2759931	GB735136;	;pmid	23279258	10735922	22226073	23376004	22260837	22024820	22177019	15666977	23151414	22868168	14500876	23285433	22759325	22362365	23153221	16225499	23461927	23112108	23418857	22877600	17422910	22228494	22221615	23429422	23261742	23403439	22240115	22829809	22249086	21817887;	;reaxys	384794
chebi:3567		chebi:207931		cetyltrimethylammonium bromide		Cetrimide	N,N,N-Trimethyl-1-hexadecanaminium bromide	N-Cetyltrimethylammonium bromide	CTAB	Trimethylcetylammonium bromide	Bromat	[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)C	Bromure de cetrimonium	Bromuro de cetrimonio	Cetyl trimethyl ammonium bromide	LZZYPRNAOMGNLH-UHFFFAOYSA-M	C19H42BrN	N-Hexadecyltrimethylammonium bromide	C19H42N.Br	N-Hexadecyl-N,N,N-trimethylammonium bromide	Hexadecyl-trimethyl-ammonium; bromide	Cetrimonium bromide	364.44700	Ctmab	Centimide	Cetab	Cetrimonii bromidum	InChI=1S/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1	cetrimide	Cetyltrimethylammonium bromide	n-Hexadecyltrimethylammonium bromide	Palmityltrimethyl ammonium bromide	Trimethylhexadecylammonium bromide	Cee dee	hexadecyltrimethylammonium bromide	N,N,N-Trimethylcetylammonium bromide	N,N,N-trimethylhexadecan-1-aminium bromide				wikipedia	Cetrimonium_bromide;	;cas	57-09-0;	;kegg	D03454	C11275;	;gmelin	156228;	;formula	C19H42N.Br	C19H42BrN;	;beilstein	3598189;	;drugbank	DB01718;	;reaxys	3598189;	;metacyc	CTAB;	;pmid	6196640	16658142	9056367	7526642	12127527	15916434	19382783	23618346	9357523	17284452	17294516	23792315	23981419	23219565	18298942	15149689	7381846	17145794	10669577
chebi:113317				4-chloro-N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@@H](C)CO	FLBHXJCYMARYBO-LLGFUMIMSA-N	InChI=1S/C22H32ClN5O5S/c1-16-11-28(17(2)14-29)22(30)5-4-10-27-12-19(24-25-27)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,12,16-17,21,29H,4-5,10-11,13-15H2,1-3H3/t16-,17+,21-/m1/s1	514.040	C22H32ClN5O5S		chebi:24995		lincs	LSM-24728;	;formula	C22H32ClN5O5S
chebi:75161		chebi:75180		1-myristoyl-2-oleoyl-sn-glycero-3-phosphatidylglycerol(1-)		PC(14:0/18:1)(omega-9)(1-)	CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC	719.94600	C38H72O10P	GKSUEOBCMJKHAW-XONOHRBRSA-M	1-tetradecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)	1-tetradecanoyl-2-(9Z)-octadecenoyl-sn-3-phosphatidylglycerol(1-)	1-tetradecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)	InChI=1S/C38H73O10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,35-36,39-40H,3-15,18-34H2,1-2H3,(H,43,44)/p-1/b17-16-/t35-,36+/m0/s1		chebi:64716	chebi:75196		formula	C38H72O10P
chebi:108661				(2S,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		349.468	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C19H31N3O3/c1-13-11-22(14(2)12-23)19(24)9-15-8-16(21(4)5)6-7-17(15)25-18(13)10-20-3/h6-8,13-14,18,20,23H,9-12H2,1-5H3/t13-,14+,18-/m1/s1	C19H31N3O3	WYKJOBISBUCKND-QWQRMKEZSA-N		chebi:23665		lincs	LSM-20060;	;formula	C19H31N3O3
chebi:82190				Nitralin		345.37100	CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)S(C)(=O)=O)[N+]([O-])=O	UMKANAFDOQQUKE-UHFFFAOYSA-N	C13H19N3O6S	InChI=1S/C13H19N3O6S/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(23(3,21)22)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3				cas	4726-14-1;	;kegg	C19064;	;formula	C13H19N3O6S
chebi:119094				N-[(2R,3R,6S)-6-[2-[4-(2-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridin-4-ylacetamide		C1C[C@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=C3F)CO)NC(=O)CC4=CC=NC=C4	C23H26FN5O3	439.484	InChI=1S/C23H26FN5O3/c24-19-4-2-1-3-18(19)21-14-29(28-27-21)12-9-17-5-6-20(22(15-30)32-17)26-23(31)13-16-7-10-25-11-8-16/h1-4,7-8,10-11,14,17,20,22,30H,5-6,9,12-13,15H2,(H,26,31)/t17-,20+,22-/m0/s1	WUPYLLMMUFNJPD-WEYGHZABSA-N				lincs	LSM-30543;	;formula	C23H26FN5O3
chebi:60321				alpha-D-Galp-(1->2)-[alpha-D-Tyvp-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-D-Tyvp-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap		alpha-D-Gal-(1->2)-[alpha-D-Tyv-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal-(1->2)-[alpha-D-Tyv-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha	[(->3)-alpha-D-Galp-(1->2)-[alpha-D-Tyvp-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->)]2	3,6-dideoxy-alpha-D-arabino-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-arabino-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranose	alpha-D-galactosyl-(1->2)-[alpha-D-tyvelosyl-(1->3)]-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-alpha-D-galactosyl-(1->2)-[alpha-D-tyvelosyl-(1->3)]-alpha-D-mannosyl-(1->4)-alpha-L-rhamnose	C48H82O35	InChI=1S/C48H82O35/c1-11-15(53)5-17(55)42(70-11)80-37-25(59)21(9-51)75-47(39(37)82-45-31(65)27(61)23(57)19(7-49)73-45)78-35-14(4)72-44(32(66)29(35)63)79-36-24(58)20(8-50)74-46(33(36)67)83-40-38(81-43-18(56)6-16(54)12(2)71-43)26(60)22(10-52)76-48(40)77-34-13(3)69-41(68)30(64)28(34)62/h11-68H,5-10H2,1-4H3/t11-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21-,22-,23+,24+,25-,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44+,45-,46-,47-,48-/m1/s1	[(->3)-alpha-D-Gal-(1->2)-[alpha-D-Tyv-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha-(1->)]2	IMOKAZXILDUHQF-JXERYWOSSA-N	S. enteritidis O-PS octasaccharide	1219.14370	C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O[C@H](CO)[C@@H](O)[C@@H]5O[C@H]5O[C@H](C)[C@@H](O)C[C@@H]5O)O[C@H]5[C@H](C)O[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)C[C@@H]1O	3,6-dideoxy-alpha-D-arabino-hexopyranosyl-(1->3)-[3,6-dideoxy-alpha-D-arabino-hexopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranose				pmid	84796;	;formula	C48H82O35
chebi:96291				(8S,9S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C23H33Cl2N5O3	498.447	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	InChI=1S/C23H33Cl2N5O3/c1-16-11-29(17(2)14-31)23(32)5-4-8-30-19(10-26-27-30)15-33-22(16)13-28(3)12-18-6-7-20(24)21(25)9-18/h6-7,9-10,16-17,22,31H,4-5,8,11-15H2,1-3H3/t16-,17+,22+/m0/s1	FSJQCDSATLDVBC-GSHUGGBRSA-N		chebi:24995		lincs	LSM-7670;	;formula	C23H33Cl2N5O3
chebi:131041				(5S,8R)-8-[(4-methoxyphenyl)methyl]-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		InChI=1S/C20H28N4O3/c1-14(2)19-12-27-13-24-17(11-21-23-24)7-6-16(20(25)22-19)10-15-4-8-18(26-3)9-5-15/h4-5,8-9,11,14,16,19H,6-7,10,12-13H2,1-3H3,(H,22,25)/t16-,19-/m1/s1	CC(C)[C@H]1COCN2C(=CN=N2)CC[C@@H](C(=O)N1)CC3=CC=C(C=C3)OC	GXBDVNURWIBSDR-VQIMIIECSA-N	C20H28N4O3	372.462		chebi:51683		lincs	LSM-42589;	;formula	C20H28N4O3
chebi:67291				20,21,22,23-tetrahydro-23-oxoazadirone		InChI=1S/C28H38O5/c1-16(29)33-23-14-21-25(2,3)22(30)10-12-27(21,5)20-9-11-26(4)18(17-13-24(31)32-15-17)7-8-19(26)28(20,23)6/h8,10,12,17-18,20-21,23H,7,9,11,13-15H2,1-6H3/t17-,18+,20-,21+,23-,26+,27-,28+/m1/s1	454.59830	C28H38O5	(5alpha,7alpha,13alpha,17alpha,20S)-7-(acetyloxy)-4,4,8-trimethyl-3-oxocarda-1,14-dienolide	LXNMRBHGHQWYSQ-PLNCUQKMSA-N	CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC=C3[C@]12C)C1COC(=O)C1		chebi:22950	chebi:47622	chebi:36130		reaxys	21448577;	;formula	C28H38O5;	;pmid	21381696
chebi:79820				17abeta-Hydroxy-D-homoandrost-4-en-3-one		D-Homotestosterone	FFZVTLPCFSOGJI-RABCQHRBSA-N	InChI=1S/C20H30O2/c1-19-10-8-14(21)12-13(19)6-7-15-16-4-3-5-18(22)20(16,2)11-9-17(15)19/h12,15-18,22H,3-11H2,1-2H3/t15-,16-,17-,18-,19-,20-/m0/s1	302.45100	C20H30O2	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC[C@@H]2O				kegg	C15318;	;formula	C20H30O2
chebi:70768				UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine		UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine	uridine 5'-(3-{2-acetamido-3-O-[(2R,5R,8S,16S)-8-(4-aminobutyl)-2,13-dicarboxy-5,16-dimethyl-4,7,10,15,18-pentaoxo-3,6,9,14,17-pentaazaicosan-19-yl]-2-deoxy-alpha-D-glucopyranosyl} dihydrogen diphosphate)	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O	PFMVORMCVGOQKR-XNCOKRRHSA-N	InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/t16-,17+,18-,19-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,39-/m1/s1	C40H65N9O26P2	1149.93630		chebi:17277		kegg	C04702;	;reaxys	7913082;	;formula	C40H65N9O26P2
chebi:107197				3-(4-methoxyphenyl)-N-[[[oxo(pyridin-4-yl)methyl]hydrazo]-sulfanylidenemethyl]-1-phenyl-4-pyrazolecarboxamide		COC1=CC=C(C=C1)C2=NN(C=C2C(=O)NC(=S)NNC(=O)C3=CC=NC=C3)C4=CC=CC=C4	472.521	C24H20N6O3S	OXZNJZJIVRAPKM-UHFFFAOYSA-N	InChI=1S/C24H20N6O3S/c1-33-19-9-7-16(8-10-19)21-20(15-30(29-21)18-5-3-2-4-6-18)23(32)26-24(34)28-27-22(31)17-11-13-25-14-12-17/h2-15H,1H3,(H,27,31)(H2,26,28,32,34)				lincs	LSM-18551;	;formula	C24H20N6O3S
chebi:100347				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-(dimethylamino)acetamide		InChI=1S/C23H33N3O5/c1-25(2)13-21(28)24-15-6-7-19-17(10-15)18-11-16(30-20(14-27)23(18)31-19)12-22(29)26-8-4-3-5-9-26/h6-7,10,16,18,20,23,27H,3-5,8-9,11-14H2,1-2H3,(H,24,28)/t16-,18-,20+,23+/m0/s1	431.526	C23H33N3O5	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)N4CCCCC4	MRLAOALNSBFOMY-VSCJKUSUSA-N		chebi:22475		lincs	LSM-11722;	;formula	C23H33N3O5
chebi:113721				N-[[(2S,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylmethanesulfonamide		427.560	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	InChI=1S/C20H33N3O5S/c1-14-11-23(15(2)13-24)20(25)10-16-9-17(21(3)4)7-8-18(16)28-19(14)12-22(5)29(6,26)27/h7-9,14-15,19,24H,10-13H2,1-6H3/t14-,15+,19+/m0/s1	GJNVPSGZCJMKRU-QMTMVMCOSA-N	C20H33N3O5S		chebi:23665		lincs	LSM-25153;	;formula	C20H33N3O5S
chebi:45868				dTDP-4-dehydro-beta-L-rhamnose		InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,12+,13+,15+/m0/s1	DTDP-4-KETO-L-RHAMNOSE	dTDP-4-oxo-L-rhamnose	C16H24N2O15P2	546.31370	PSXWNITXWWECNY-LPVGZGSHSA-N	thymidine 5'-[3-(6-deoxy-beta-L-lyxo-hexopyranosyl-4-ulose) dihydrogen diphosphate]	dTDP-6-deoxy-beta-L-lyxo-hex-4-ulose	C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O	dTDP-4-oxo-6-deoxy-L-mannose				pdbechem	TDO;	;kegg	C00688;	;pmid	11302803;	;formula	C16H24N2O15P2
chebi:118697				2-[(2S,3S,6S)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		CZGVFFSNBHAYON-KGYLQXTDSA-N	C15H18FNO6S	359.372	InChI=1S/C15H18FNO6S/c1-22-15(19)8-10-6-7-12(13(9-18)23-10)17-24(20,21)14-5-3-2-4-11(14)16/h2-7,10,12-13,17-18H,8-9H2,1H3/t10-,12+,13-/m1/s1	COC(=O)C[C@H]1C=C[C@@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2F		chebi:35358		lincs	LSM-30146;	;formula	C15H18FNO6S
chebi:97767				2-[(2S,3R,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide		C21H22Cl2N2O5S	InChI=1S/C21H22Cl2N2O5S/c22-17-8-6-14(10-18(17)23)12-24-21(27)11-15-7-9-19(20(13-26)30-15)25-31(28,29)16-4-2-1-3-5-16/h1-10,15,19-20,25-26H,11-13H2,(H,24,27)/t15-,19+,20+/m0/s1	485.383	LRDWIZFOJOHHOT-CWFSZBLJSA-N	C1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl		chebi:35358		lincs	LSM-9146;	;formula	C21H22Cl2N2O5S
chebi:125111				(1R,5S)-N-(3-fluorophenyl)-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide		LDBAZNWOVYQXEL-WCRBZPEASA-N	InChI=1S/C22H20FN5O/c23-17-2-1-3-18(8-17)26-22(29)28-11-19-21(20(12-28)27-19)15-6-4-14(5-7-15)16-9-24-13-25-10-16/h1-10,13,19-21,27H,11-12H2,(H,26,29)/t19-,20+,21?	C22H20FN5O	389.426	C1[C@@H]2C([C@@H](N2)CN1C(=O)NC3=CC(=CC=C3)F)C4=CC=C(C=C4)C5=CN=CN=C5				lincs	LSM-36573;	;formula	C22H20FN5O
chebi:37545				altrarate(2-)		altrarate	C6H8O8	rel-(2R,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate		chebi:48916		formula	C6H8O8
chebi:28974		chebi:10463	chebi:23278		(1S,2R)-3-(4-chlorophenyl)cyclohexa-3,5-diene-1,2-diol		(1S,2R)-3-(4-chlorophenyl)cyclohexa-3,5-diene-1,2-diol	cis-2,3-Dihydro-2,3-dihydroxy-4'-chlorobiphenyl	AUTJOUWLKSMLFP-NWDGAFQWSA-N	InChI=1S/C12H11ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,11-12,14-15H/t11-,12+/m0/s1	O[C@H]1C=CC=C([C@H]1O)c1ccc(Cl)cc1	222.66724	C12H11ClO2				cas	119386-12-8;	;um-bbd_compid	c0178;	;kegg	C06585;	;formula	C12H11ClO2
chebi:69249				2-(2-hydroxy-4-methoxyphenyl)-5-(3-hydroxypropyl)benzofuran		InChI=1S/C18H18O4/c1-21-14-5-6-15(16(20)11-14)18-10-13-9-12(3-2-8-19)4-7-17(13)22-18/h4-7,9-11,19-20H,2-3,8H2,1H3	COc1ccc(-c2cc3cc(CCCO)ccc3o2)c(O)c1	DZMMGSFVLBBPIA-UHFFFAOYSA-N	2-[5-(3-hydroxypropyl)-1-benzofuran-2-yl]-5-methoxyphenol	298.33310	C18H18O4		chebi:15734	chebi:25235		pmid	21800856;	;formula	C18H18O4;	;reaxys	6416792
chebi:62128				3-O-[(2E,4S)-2,4-dimethyldocos-2-enoyl]-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose		InChI=1S/C52H96O16S/c1-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(3)36-40(4)50(59)66-47-45(57)42(38-54)64-52(67-51-48(68-69(60,61)62)46(58)44(56)41(37-53)63-51)49(47)65-43(55)35-33-31-29-27-25-22-18-16-14-12-10-8-6-2/h36,39,41-42,44-49,51-54,56-58H,5-35,37-38H2,1-4H3,(H,60,61,62)/b40-36+/t39-,41+,42+,44+,45+,46-,47-,48+,49+,51+,52+/m0/s1	1009.37400	C52H96O16S	3-O-[(2E,4S)-2,4-dimethyldocos-2-enoyl]-2-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside	CCCCCCCCCCCCCCCCCC[C@H](C)\\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC	ZJPQHHFYMMVDPZ-ZKGQKARYSA-N		chebi:26829		pmid	19454700;	;formula	C52H96O16S
chebi:124521				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		IMAPSPJJRPXTJM-KGVIQGDOSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3CCCCC3)[C@@H](C)CO	C24H39N3O5S	InChI=1S/C24H39N3O5S/c1-17-13-27(18(2)16-28)24(29)20-11-8-12-21(25-33(4,30)31)23(20)32-22(17)15-26(3)14-19-9-6-5-7-10-19/h8,11-12,17-19,22,25,28H,5-7,9-10,13-16H2,1-4H3/t17-,18+,22-/m1/s1	481.651		chebi:35358		lincs	LSM-35963;	;formula	C24H39N3O5S
chebi:7426				NAc-DNP-Cys		N-Acetyl 2,4-dinitrophenyl cysteine	DKCMLZRPNSABAR-QMMMGPOBSA-N	C11H11N3O7S	NAc-DNP-Cys	CC(=O)N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O	329.287	N-Acetyl-S-(2,4-dinitrophenyl)-L-cysteine	InChI=1S/C11H11N3O7S/c1-6(15)12-8(11(16)17)5-22-10-3-2-7(13(18)19)4-9(10)14(20)21/h2-4,8H,5H2,1H3,(H,12,15)(H,16,17)/t8-/m0/s1		chebi:51569		cas	35897-25-7;	;kegg	C11605;	;formula	C11H11N3O7S
chebi:53645				sugiresinol		286.32240	InChI=1S/C17H18O4/c18-13-5-1-11(2-6-13)15-9-17(21-10-16(15)20)12-3-7-14(19)8-4-12/h1-8,15-20H,9-10H2/t15-,16+,17+/m0/s1	(-)-sugiresinol	(1R)-1,5-anhydro-2,3-dideoxy-1,3-bis(4-hydroxyphenyl)-D-threo-pentitol	(3S)-tetrahydro-4alpha,6alpha-bis(4-hydroxyphenyl)-2H-pyran-3-ol	O[C@@H]1CO[C@H](C[C@H]1c1ccc(O)cc1)c1ccc(O)cc1	sequirin-A	C17H18O4	sequirin A	JQRWWSPNQHLXDY-GVDBMIGSSA-N				beilstein	33909;	;pmid	11684179	17191998	15369328	14993761;	;formula	C17H18O4;	;reaxys	33909
chebi:801				19-epi-Ajmalicine		352.428	GRTOGORTSDXSFK-XIEZEKGWSA-N	19-epi-Ajmalicine	InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15+,16-,19+/m1/s1	C21H24N2O3	COC(=O)C1=CO[C@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12				cas	25532-45-0;	;kegg	C11683;	;knapsack	C00025138;	;formula	C21H24N2O3
chebi:61970				N-acetyl-alpha-D-galactosamine 1-phosphate(2-)		FZLJPEPAYPUMMR-JAJWTYFOSA-L	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O	N-acetyl-alpha-D-galactosamine 1-phosphate	2-acetamido-2-deoxy-alpha-D-galactopyranose 1-phosphate	2-acetamido-2-deoxy-1-O-phosphonato-alpha-D-galactopyranose	299.17180	N-acetyl-alpha-D-galactosamine 1-phosphate dianion	InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2/t4-,5-,6+,7-,8-/m1/s1	N-acetyl-D-galactosamine 1-phosphate(2-)	C8H14NO9P				formula	C8H14NO9P
chebi:111900				N-[(4S,7R,8R)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC(=CC=C3)F	471.565	AQYOFVQGYZLVTG-UZEJHQAJSA-N	C26H34FN3O4	InChI=1S/C26H34FN3O4/c1-17-13-30(14-20-7-6-8-21(27)11-20)18(2)16-34-24-10-9-22(28-19(3)31)12-23(24)26(32)29(4)15-25(17)33-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)/t17-,18+,25+/m1/s1		chebi:24995		lincs	LSM-23313;	;formula	C26H34FN3O4
chebi:31496				dimemorfan phosphate		C18H25N.H3O4P	Dimemorfan phosphate				cas	36304-84-4;	;kegg	D01506;	;formula	C18H25N.H3O4P
chebi:121998				4-[[3-[2-(1-cyclohexenyl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazolin-7-yl]-oxomethyl]-1-piperazinecarboxylic acid ethyl ester		C24H30N4O4S	InChI=1S/C24H30N4O4S/c1-2-32-24(31)27-14-12-26(13-15-27)21(29)18-8-9-19-20(16-18)25-23(33)28(22(19)30)11-10-17-6-4-3-5-7-17/h6,8-9,16H,2-5,7,10-15H2,1H3,(H,25,33)	470.586	CCOC(=O)N1CCN(CC1)C(=O)C2=CC3=C(C=C2)C(=O)N(C(=S)N3)CCC4=CCCCC4	YJNYMVSEUUODFE-UHFFFAOYSA-N				lincs	LSM-33441;	;formula	C24H30N4O4S
chebi:123411				3-chloro-N-(pyridin-4-ylmethylideneamino)aniline		InChI=1S/C12H10ClN3/c13-11-2-1-3-12(8-11)16-15-9-10-4-6-14-7-5-10/h1-9,16H	C12H10ClN3	C1=CC(=CC(=C1)Cl)NN=CC2=CC=NC=C2	XUFFHMYGXVOKDB-UHFFFAOYSA-N	231.681				lincs	LSM-34853;	;formula	C12H10ClN3
chebi:94560				[(1S,3R,7S,8R,8aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate		RYMZZMVNJRMUDD-HFFZACBOSA-N	InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20+,21-,23+/m0/s1	C25H38O5	418.567	CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@@H]1[C@@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C		chebi:18946		lincs	LSM-5417;	;formula	C25H38O5
chebi:117163				1-(4-fluorophenyl)-2-(2-pyridinylthio)ethanone		247.290	C1=CC=NC(=C1)SCC(=O)C2=CC=C(C=C2)F	C13H10FNOS	UFEDGNOFTXHLIN-UHFFFAOYSA-N	InChI=1S/C13H10FNOS/c14-11-6-4-10(5-7-11)12(16)9-17-13-3-1-2-8-15-13/h1-8H,9H2		chebi:76224		lincs	LSM-28612;	;formula	C13H10FNOS
chebi:29351				nitrogen(.)		nitrogen(.)	nitrogen atom	N	14.00674	atomic nitrogen	N(.)	InChI=1S/N	mononitrogen	[N]	QJGQUHMNIGDVPM-UHFFFAOYSA-N	nitrogen radical		chebi:33268		cas	17778-88-0;	;formula	N
chebi:98091				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		CN1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	509.552	WXTNJIBEBHTDAA-DZVUWMEYSA-N	C27H31N3O7	InChI=1S/C27H31N3O7/c1-29-6-8-30(9-7-29)25(32)13-18-12-20-19-11-17(3-5-21(19)37-26(20)24(14-31)36-18)28-27(33)16-2-4-22-23(10-16)35-15-34-22/h2-5,10-11,18,20,24,26,31H,6-9,12-15H2,1H3,(H,28,33)/t18-,20+,24-,26-/m0/s1				lincs	LSM-9470;	;formula	C27H31N3O7
chebi:99495				LSM-10874		InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20+,21+,22-/m0/s1	XYLRKRISJMFHFX-PVBJTCARSA-N	C25H35N3O6	C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC	473.563		chebi:24995		lincs	LSM-10874;	;formula	C25H35N3O6
chebi:105130				3-[[1-[1-(methylthio)propan-2-yl]-4-piperidinyl]oxy]-N-(2-pyridinylmethyl)benzamide		C22H29N3O2S	InChI=1S/C22H29N3O2S/c1-17(16-28-2)25-12-9-20(10-13-25)27-21-8-5-6-18(14-21)22(26)24-15-19-7-3-4-11-23-19/h3-8,11,14,17,20H,9-10,12-13,15-16H2,1-2H3,(H,24,26)	399.551	NLUWWWSDVXSKEM-UHFFFAOYSA-N	CC(CSC)N1CCC(CC1)OC2=CC=CC(=C2)C(=O)NCC3=CC=CC=N3		chebi:22702		lincs	LSM-16493;	;formula	C22H29N3O2S
chebi:66640				nymphaeol A		424.48620	6-geranyl-3',4',5,7-tetrahydroxyflavanone	(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one	XCYSQFHYFNWYFP-CEMXSPGASA-N	InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-9-17-19(27)12-23-24(25(17)30)21(29)13-22(31-23)16-8-10-18(26)20(28)11-16/h5,7-8,10-12,22,26-28,30H,4,6,9,13H2,1-3H3/b15-7+/t22-/m0/s1	CC(C)=CCC\\C(C)=C\\Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)c(O)c1	C25H28O6		chebi:38742		pmid	15974621	14745198	15787448;	;formula	C25H28O6;	;reaxys	6013993
chebi:96014				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		430.545	InChI=1S/C22H34N6O3/c1-17-12-27(18(2)15-29)22(30)5-4-10-28-20(11-24-25-28)16-31-21(17)14-26(3)13-19-6-8-23-9-7-19/h6-9,11,17-18,21,29H,4-5,10,12-16H2,1-3H3/t17-,18+,21-/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	C22H34N6O3	NJZPXWDDBMYIMJ-UEXGIBASSA-N		chebi:24995		lincs	LSM-7393;	;formula	C22H34N6O3
chebi:22145		chebi:31156		abscisic alcohol		GRJFTUSJGMRSSJ-KICRZJJPSA-N	InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-7,9,16,18H,8,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1	Abscisic alcohol	CC(=C\\CO)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C	250.334	abscisic acid alcohol	C15H22O3				kegg	C13456;	;formula	C15H22O3
chebi:89282				(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid		Glycocholic acid 3-glucuronide	641.748	BWWWIHHYPYDOJQ-BSGVGGAOSA-N	C32H51NO12	(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,15R,16S)-14-[(2R)-4-[(carboxymethyl)carbamoyl]butan-2-yl]-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H](C2)O)([C@]4([C@]([C@H](C3)O)(C(CC4)[C@@H](CCC(NCC(O)=O)=O)C)C)[H])[H])[H])C)[H])O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(O)=O)O)O)O	InChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(12-21(35)32(17,18)3)31(2)9-8-16(10-15(31)11-20(24)34)44-30-27(41)25(39)26(40)28(45-30)29(42)43/h14-21,24-28,30,34-35,39-41H,4-13H2,1-3H3,(H,33,36)(H,37,38)(H,42,43)/t14-,15+,16-,17?,18+,19+,20-,21+,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1		chebi:26763		cas	99794-78-2;	;hmdb	HMDB02472;	;pmid	22624806	6120809;	;formula	C32H51NO12
chebi:16314		chebi:5157	chebi:14283	chebi:21718		N-formylmethanofuran		InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t24-,25+,26-,27-/m0/s1	C35H44N4O16	776.74122	[H]C(=O)NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H]([C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2)co1	RGBIJPWAWLXPOC-XUJYPJAKSA-N	Formylmethanofuran	N(2)-[rel-(4R,5S)-4,5,7-tricarboxyheptanoyl]-L-gamma-glutamyl-N(5)-[2-(4-{[5-(formamidomethyl)-3-furyl]methoxy}phenyl)ethyl]-L-glutamine		chebi:35743		cas	94483-60-0;	;kegg	C01001;	;formula	C35H44N4O16
chebi:118231				1-cyclohexyl-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea		381.467	InChI=1S/C19H31N3O5/c23-13-17-16(21-19(25)20-14-4-2-1-3-5-14)7-6-15(27-17)12-18(24)22-8-10-26-11-9-22/h6-7,14-17,23H,1-5,8-13H2,(H2,20,21,25)/t15-,16-,17+/m1/s1	RNIDAHWWXILMTD-ZACQAIPSSA-N	C1CCC(CC1)NC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)N3CCOCC3	C19H31N3O5				lincs	LSM-29680;	;formula	C19H31N3O5
chebi:132020				S-choloyl-4'-phosphopantetheine(2-)		(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]sulfanyl}ethyl)amino]propyl}amino)butyl phosphate	InChI=1S/C35H61N2O11PS/c1-20(6-9-29(42)50-15-14-36-28(41)11-13-37-32(44)31(43)33(2,3)19-48-49(45,46)47)23-7-8-24-30-25(18-27(40)35(23,24)5)34(4)12-10-22(38)16-21(34)17-26(30)39/h20-27,30-31,38-40,43H,6-19H2,1-5H3,(H,36,41)(H,37,44)(H2,45,46,47)/p-2/t20-,21+,22-,23-,24+,25+,26-,27+,30+,31+,34+,35-/m1/s1	C35H59N2O11PS	746.891	UPYNKWYJRGJDLW-PVNVRVFMSA-L	choloyl-4'-phosphopantetheine	C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(SCCNC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)=O)C)[H])C)O)[H])C		chebi:132023		pmid	18799520;	;formula	C35H59N2O11PS
chebi:70579				aerugine		C10H11NO2S	InChI=1S/C10H11NO2S/c12-5-7-6-14-10(11-7)8-3-1-2-4-9(8)13/h1-4,7,12-13H,5-6H2/t7-/m1/s1	CQCVSXXDUMTFCR-SSDOTTSWSA-N	OC[C@@H]1CSC(=N1)c1ccccc1O	(6Z)-6-[(4R)-4-(hydroxymethyl)-1,3-thiazolidin-2-ylidene]cyclohexa-2,4-dien-1-one	209.26500				pmid	21028889;	;formula	C10H11NO2S
chebi:113635				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclohexanecarboxamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	LSKFJJLXCXBANC-PBDKAQRYSA-N	C31H42N4O6	InChI=1S/C31H42N4O6/c1-20-17-35(21(2)19-36)30(38)25-11-8-12-26(33-29(37)22-9-6-5-7-10-22)28(25)41-27(20)18-34(3)31(39)32-23-13-15-24(40-4)16-14-23/h8,11-16,20-22,27,36H,5-7,9-10,17-19H2,1-4H3,(H,32,39)(H,33,37)/t20-,21+,27-/m1/s1	566.690				lincs	LSM-25067;	;formula	C31H42N4O6
chebi:117369				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C21H25F3N2O5/c22-21(23,24)10-25-18(28)8-13-7-15-14-6-12(26-19(29)5-11-1-2-11)3-4-16(14)31-20(15)17(9-27)30-13/h3-4,6,11,13,15,17,20,27H,1-2,5,7-10H2,(H,25,28)(H,26,29)/t13-,15+,17-,20-/m0/s1	442.430	PIWWRJKYNWMMLJ-IDVHHABFSA-N	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC(F)(F)F	C21H25F3N2O5				lincs	LSM-28818;	;formula	C21H25F3N2O5
chebi:66234				TMC-1A		CCCCC(C)\\C=C(/C)C(=O)NC1=C[C@@](O)(\\C=C\\C=C\\C=C\\C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O	C28H36N2O7	CCZRQXWCDVXNHR-GFLRHUPZSA-N	(2E)-N-[(3S,4R)-3,4-dihydroxy-3-{(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)amino]-7-oxohepta-1,3,5-trien-1-yl}-6-oxocyclohex-1-en-1-yl]-2,4-dimethyloct-2-enamide	InChI=1S/C28H36N2O7/c1-4-5-10-18(2)15-19(3)27(36)29-20-17-28(37,24(34)16-23(20)33)14-9-7-6-8-11-25(35)30-26-21(31)12-13-22(26)32/h6-9,11,14-15,17-18,24,31,34,37H,4-5,10,12-13,16H2,1-3H3,(H,29,36)(H,30,35)/b7-6+,11-8+,14-9+,19-15+/t18?,24-,28+/m1/s1	512.59460		chebi:35681	chebi:33823	chebi:51751	chebi:3992	chebi:51689	chebi:26878		pmid	9031666;	;formula	C28H36N2O7;	;reaxys	8178750
chebi:21251				L-beta-carboxyaspartic acid		C5H7NO6	(2S)-2-aminoethane-1,1,2-tricarboxylic acid	3-carboxyaspartic acid	(S)-2-amino-3-carboxybutanedioic acid	InChI=1S/C5H7NO6/c6-2(5(11)12)1(3(7)8)4(9)10/h1-2H,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1	2-amino-1,1,2-ethanetricarboxylic acid	177.11220	N[C@@H](C(C(O)=O)C(O)=O)C(O)=O	OQFSQFPPLPISGP-REOHCLBHSA-N		chebi:27093	chebi:83822		formula	C5H7NO6
chebi:107255				2-[2-oxo-2-(2,2,4,6-tetramethyl-1-quinolinyl)ethyl]isoindole-1,3-dione		C23H22N2O3	InChI=1S/C23H22N2O3/c1-14-9-10-19-18(11-14)15(2)12-23(3,4)25(19)20(26)13-24-21(27)16-7-5-6-8-17(16)22(24)28/h5-12H,13H2,1-4H3	CC1=CC2=C(C=C1)N(C(C=C2C)(C)C)C(=O)CN3C(=O)C4=CC=CC=C4C3=O	VOVIPIOGQBXGFC-UHFFFAOYSA-N	374.433				lincs	LSM-18609;	;formula	C23H22N2O3
chebi:74308				(9Z)-heptadecenoyl-CoA(4-)		(9Z)-heptadecenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(9Z)-heptadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	1013.92200	CCCCCCC\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(9Z)-heptadecenoyl-CoA	C38H62N7O17P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(9Z)-heptadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	QVENOJALUCULON-VYZXCZBTSA-J	InChI=1S/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h10-11,25-27,31-33,37,48-49H,4-9,12-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-4/b11-10-/t27-,31-,32-,33+,37-/m1/s1		chebi:77331		formula	C38H62N7O17P3S
chebi:62450				4,4'-diapolycopenedial		InChI=1S/C30H36O2/c1-25(15-9-17-27(3)19-11-21-29(5)23-31)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)24-32/h7-24H,1-6H3/b8-7+,15-9+,16-10+,19-11+,20-12+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+	C30H36O2	OBHXTIIHLYSQRY-RAGRHNDSSA-N	4,4'-diapolycopenedial	428.60560	(all-E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenedial	4,4'-diapolycopene dialdehyde	4,4'-diapo-psi,psi-carotenedial	diapolycopendial	diapolycopenedial	(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenedial	C\\C(C=O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)C=O		chebi:51688	chebi:38124		pmid	15850982	15933032;	;formula	C30H36O2;	;reaxys	1916347
chebi:15516		chebi:3111	chebi:22886	chebi:13908		biotinyl-CoA		WNMONPKUDXWVKE-OLABLILRSA-N	993.83184	3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-({5-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)	InChI=1S/C31H50N9O18P3S2/c1-31(2,25(44)28(45)34-8-7-19(41)33-9-10-62-20(42)6-4-3-5-18-21-16(12-63-18)38-30(46)39-21)13-55-61(52,53)58-60(50,51)54-11-17-24(57-59(47,48)49)23(43)29(56-17)40-15-37-22-26(32)35-14-36-27(22)40/h14-18,21,23-25,29,43-44H,3-13H2,1-2H3,(H,33,41)(H,34,45)(H,50,51)(H,52,53)(H2,32,35,36)(H2,38,39,46)(H2,47,48,49)/t16-,17-,18-,21-,23-,24-,25+,29-/m1/s1	[H][C@@]12CS[C@H](CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)n3cnc4c(N)ncnc34)[C@]1([H])NC(=O)N2	biotinyl-coenzyme A	C31H50N9O18P3S2	Biotinyl-CoA		chebi:17984		agr	IND85072840;	;kegg	C01894;	;pmid	3800379;	;formula	C31H50N9O18P3S2
chebi:97300				N-[(2R,3R)-4-[benzenesulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		InChI=1S/C24H32N2O7S/c1-17(13-26(18(2)15-27)34(29,30)20-8-6-5-7-9-20)23(31-4)14-25(3)24(28)19-10-11-21-22(12-19)33-16-32-21/h5-12,17-18,23,27H,13-16H2,1-4H3/t17-,18-,23+/m1/s1	C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC	ADONDIFMYIEKMI-PNCHPQGNSA-N	492.587	C24H32N2O7S		chebi:35358		lincs	LSM-8679;	;formula	C24H32N2O7S
chebi:60784				3'-UMP(2-)		OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1ccc(=O)[nH]c1=O	3'-UMP	3'-O-phosphonatouridine	FOGRQMPFHUHIGU-XVFCMESISA-L	322.16540	C9H11N2O9P	3'-uridylate	InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1	uridine 3'-monophosphate				reaxys	3916201;	;formula	C9H11N2O9P;	;metacyc	CPD-3724
chebi:62888				allyl diphosphate		InChI=1S/C3H8O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h2H,1,3H2,(H,7,8)(H2,4,5,6)	diphosphoric acid monoallyl ester	allyl trihydrogen diphosphate	prop-2-en-1-yl trihydrogen diphosphate	C3H8O7P2	allyl pyrophosphate	Pyrophosphorsaeure-monoallylester	OP(O)(=O)OP(O)(=O)OCC=C	218.03890	HGLAYHSJJRYIBI-UHFFFAOYSA-N				pmid	7753173	4309597;	;formula	C3H8O7P2;	;reaxys	1912908
chebi:94329				2-(2-cyclohexyl-2-hydroxy-1-oxo-2-phenylethoxy)ethyl-diethyl-methylammonium		GFRUPHOKLBPHTQ-UHFFFAOYSA-N	CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O	348.500	InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1	C21H34NO3		chebi:35287		lincs	LSM-4974;	;formula	C21H34NO3
chebi:38300				(-)-vernolic acid		296.44488	C18H32O3	(9Z)-(12R,13S)-12,13-epoxyoctadecenoic acid	InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m0/s1	CCCCC[C@@H]1O[C@@H]1C\\C=C/CCCCCCCC(O)=O	(9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid	cis-12,13-Epoxy-cis-9-octadecenoic acid	cis-12S,13R,-ep, 9c-18:1	(12R,13S)-(9Z)-12,13-Epoxyoctadecenoic acid	12,13-epoxylinoleic acid	Vernolic acid	CCPPLLJZDQAOHD-BEBBCNLGSA-N	(-)-leukotoxin B	(-)-Vernolsaeure	(-)-12(R),13(S)-vernolic acid		chebi:38299		cas	503-07-1;	;pdbechem	T25;	;kegg	C08368	C14826;	;formula	C18H32O3;	;beilstein	86881;	;reaxys	86881;	;knapsack	C00001241;	;pmid	8267615
chebi:69646				Lonijaposide H		579.54980	InChI=1S/C27H33NO13/c1-3-16-17(7-6-14-9-15(24(35)36)11-28(10-14)8-4-5-20(30)31)18(25(37)38-2)13-39-26(16)41-27-23(34)22(33)21(32)19(12-29)40-27/h3,7,9-11,13,16,19,21-23,26-27,29,32-34H,1,4-6,8,12H2,2H3,(H-,30,31,35,36)/b17-7+/t16-,19-,21-,22+,23-,26+,27+/m1/s1	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(=O)OC)/C(=C/Cc2cc(c[n+](CCCC(O)=O)c2)C([O-])=O)[C@H]1C=C	UVMYLENKGIUJAG-ICNBXRGLSA-N	C27H33NO13				pmid	21942812;	;formula	C27H33NO13
chebi:114969				8-(diethylaminomethyl)-7-hydroxy-4-phenyl-1-benzopyran-2-one		323.386	CCN(CC)CC1=C(C=CC2=C1OC(=O)C=C2C3=CC=CC=C3)O	FFIWPKDKGYYXEH-UHFFFAOYSA-N	InChI=1S/C20H21NO3/c1-3-21(4-2)13-17-18(22)11-10-15-16(12-19(23)24-20(15)17)14-8-6-5-7-9-14/h5-12,22H,3-4,13H2,1-2H3	C20H21NO3				lincs	LSM-26431;	;formula	C20H21NO3
chebi:111221				4-[benzenesulfonyl(methyl)amino]-N-[2-[(4-chlorophenyl)methylthio]ethyl]benzamide		CN(C1=CC=C(C=C1)C(=O)NCCSCC2=CC=C(C=C2)Cl)S(=O)(=O)C3=CC=CC=C3	InChI=1S/C23H23ClN2O3S2/c1-26(31(28,29)22-5-3-2-4-6-22)21-13-9-19(10-14-21)23(27)25-15-16-30-17-18-7-11-20(24)12-8-18/h2-14H,15-17H2,1H3,(H,25,27)	C23H23ClN2O3S2	XUUBMSFXUIFJBX-UHFFFAOYSA-N	475.026		chebi:35358		lincs	LSM-22677;	;formula	C23H23ClN2O3S2
chebi:98359				2-[(1S,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-3-ylmethyl)acetamide		InChI=1S/C26H26FN3O6S/c27-17-3-6-20(7-4-17)37(33,34)30-18-5-8-23-21(10-18)22-11-19(35-24(15-31)26(22)36-23)12-25(32)29-14-16-2-1-9-28-13-16/h1-10,13,19,22,24,26,30-31H,11-12,14-15H2,(H,29,32)/t19-,22-,24+,26+/m1/s1	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CN=CC=C5	527.567	MZNDQAVBBCTOIA-IXVWUCSXSA-N	C26H26FN3O6S		chebi:35358		lincs	LSM-9738;	;formula	C26H26FN3O6S
chebi:38224				fumonisin		fumonisin	fumonisins		chebi:33308	chebi:35742		
chebi:125400				2-amino-4,6-dimethyl-3-oxo-N1,N9-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide		C62H86N12O16	InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C	1255.419	RJURFGZVJUQBHK-UHFFFAOYSA-N		chebi:35213		lincs	LSM-36885;	;formula	C62H86N12O16
chebi:100093				LSM-11472		484.547	C28H28N4O4	KMPCXPGJDHNPDW-ADXHGGABSA-N	InChI=1S/C28H28N4O4/c1-17(34)32-24-15-31-23(9-8-21(27(31)35)19-7-4-11-29-13-19)26(32)25(22(24)16-33)28(36)30-12-10-18-5-2-3-6-20(18)14-30/h2-9,11,13,22,24-26,33H,10,12,14-16H2,1H3/t22-,24-,25+,26+/m0/s1	CC(=O)N1[C@H]2CN3C(=CC=C(C3=O)C4=CN=CC=C4)[C@@H]1[C@@H]([C@H]2CO)C(=O)N5CCC6=CC=CC=C6C5				lincs	LSM-11472;	;formula	C28H28N4O4
chebi:107572				5-(3-butoxyphenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione		CCCCOC1=CC=CC(=C1)C2C(C(=O)C(=O)N2CC3=CN=CC=C3)C(=O)C4=CC=CS4	InChI=1S/C25H24N2O4S/c1-2-3-12-31-19-9-4-8-18(14-19)22-21(23(28)20-10-6-13-32-20)24(29)25(30)27(22)16-17-7-5-11-26-15-17/h4-11,13-15,21-22H,2-3,12,16H2,1H3	448.536	C25H24N2O4S	AIKSWGQKTPMFJP-UHFFFAOYSA-N				lincs	LSM-18928;	;formula	C25H24N2O4S
chebi:101456				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C28H29N3O5	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	487.548	InChI=1S/C28H29N3O5/c1-17(18-6-3-2-4-7-18)30-26(33)14-21-13-23-22-12-20(31-28(34)19-8-5-11-29-15-19)9-10-24(22)36-27(23)25(16-32)35-21/h2-12,15,17,21,23,25,27,32H,13-14,16H2,1H3,(H,30,33)(H,31,34)/t17-,21-,23-,25+,27+/m1/s1	SNGIXDWGPLKZOT-QURKWHOCSA-N				lincs	LSM-12819;	;formula	C28H29N3O5
chebi:62104				alpha-D-galactosyl-(1->6)-alpha,alpha-trehalose		alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl alpha-D-glucopyranoside	JPQYDVAIBALJDC-SWANJTMFSA-N	C18H32O16	alpha-D-Galactopyranosyl-(1->6)-trehalose	OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	504.43710	alpha-D-Galactopyranosyl(1->6)trehalose	D-Gal(alpha1-6)trehalose	InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)16(31-4)30-3-6-9(23)12(26)15(29)18(33-6)34-17-14(28)11(25)8(22)5(2-20)32-17/h4-29H,1-3H2/t4-,5-,6-,7+,8-,9-,10+,11+,12+,13-,14-,15-,16+,17-,18-/m1/s1				pmid	7688662;	;formula	C18H32O16
chebi:113306				(8R,9S)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		XBPVHNZVBFLVIV-JXALWOEJSA-N	501.619	C26H39N5O5	InChI=1S/C26H39N5O5/c1-19-14-30(20(2)17-32)25(33)9-5-10-31-22(13-27-28-31)18-36-24(19)16-29(3)15-21-7-4-8-23-26(21)35-12-6-11-34-23/h4,7-8,13,19-20,24,32H,5-6,9-12,14-18H2,1-3H3/t19-,20+,24-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)[C@@H](C)CO		chebi:24995		lincs	LSM-24717;	;formula	C26H39N5O5
chebi:85695				diacylglycerol 35:3		diacylglycerol (35:3)	604.9435	C38H68O5	DG(35:3)	[*]OCC(CO[*])O[*]		chebi:18035		formula	C38H68O5
chebi:40355				5-pentyl-N-\{[4'-(piperidin-1-ylcarbonyl)biphenyl-4-yl]methyl\}-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyridin-2-carboxamide		5-pentyl-N-{[4'-(piperidin-1-ylcarbonyl)biphenyl-4-yl]methyl}-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide	C41H49N5O2	[H]c1nc(c([H])c([H])c1[H])C([H])([H])N1C([H])([H])C([H])([H])C([H])(N(C(=O)c2nc([H])c(c([H])c2[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])c2c([H])c([H])c(c([H])c2[H])-c2c([H])c([H])c(c([H])c2[H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H]	RBZSSVVTHOATHE-UHFFFAOYSA-N	InChI=1S/C41H49N5O2/c1-2-3-5-10-32-14-21-39(43-29-32)41(48)46(38-22-27-44(28-23-38)31-37-11-6-7-24-42-37)30-33-12-15-34(16-13-33)35-17-19-36(20-18-35)40(47)45-25-8-4-9-26-45/h6-7,11-21,24,29,38H,2-5,8-10,22-23,25-28,30-31H2,1H3	643.86026	5-PENTYL-N-{[4'-(PIPERIDIN-1-YLCARBONYL)BIPHENYL-4-YL]METHYL}-N-[1-(PYRIDIN-2-YLMETHYL)PIPERIDIN-4-YL]PYRIDINE-2-CARBOXAMIDE		chebi:25529		pdbechem	A1T;	;formula	C41H49N5O2
chebi:112275				2-(1-adamantyl)-N-[2,5-diethoxy-4-(4-morpholinyl)phenyl]acetamide		InChI=1S/C26H38N2O4/c1-3-31-23-13-22(28-5-7-30-8-6-28)24(32-4-2)12-21(23)27-25(29)17-26-14-18-9-19(15-26)11-20(10-18)16-26/h12-13,18-20H,3-11,14-17H2,1-2H3,(H,27,29)	CCOC1=CC(=C(C=C1N2CCOCC2)OCC)NC(=O)CC34CC5CC(C3)CC(C5)C4	DOIYDADRICFCFL-UHFFFAOYSA-N	C26H38N2O4	442.592				lincs	LSM-23687;	;formula	C26H38N2O4
chebi:39750				2-amino-5-methyl-1,3-thiazole		2-amino-5-methyl-1,3-thiazol-3-ium	C4H7N2S	InChI=1S/C4H6N2S/c1-3-2-6-4(5)7-3/h2H,1H3,(H2,5,6)/p+1	GUABFMPMKJGSBQ-UHFFFAOYSA-O	115.17786	[H]N([H])c1sc(c([H])[n+]1[H])C([H])([H])[H]	2-AMINO-5-METHYLTHIAZOLE				pdbechem	25T;	;formula	C4H7N2S
chebi:105256				2-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)-oxomethyl]phenyl]acetonitrile		NSLYLZYECDXPAV-UHFFFAOYSA-N	C1=CC(=CC=C1C(C#N)C2=CC=C(C=C2)F)C(=O)C3=CC=C(C=C3)F	C21H13F2NO	InChI=1S/C21H13F2NO/c22-18-9-5-15(6-10-18)20(13-24)14-1-3-16(4-2-14)21(25)17-7-11-19(23)12-8-17/h1-12,20H	333.332		chebi:18379		lincs	LSM-16619;	;formula	C21H13F2NO
chebi:82425				CI Acid Orange 3		C.I. Acid Orange 3	452.37300	[Na+].[O-][N+](=O)c1ccc(Nc2ccc(Nc3ccccc3)c(c2)S([O-])(=O)=O)c(c1)[N+]([O-])=O	InChI=1S/C18H14N4O7S.Na/c23-21(24)14-7-9-15(17(11-14)22(25)26)20-13-6-8-16(18(10-13)30(27,28)29)19-12-4-2-1-3-5-12;/h1-11,19-20H,(H,27,28,29);/q;+1/p-1	KKBFCPLWFWQNFB-UHFFFAOYSA-M	C18H13N4NaO7S	2-Anilino-5-(2,4-dinitroanilino)-benzenesulfonic acid				cas	6373-74-6;	;kegg	C19370;	;formula	C18H13N4NaO7S
chebi:117095				2,5-dimethoxy-N-[[2-(4-methoxyphenyl)-4-thiazolyl]methyl]benzenesulfonamide		420.505	GXZGKEJIKIKOHA-UHFFFAOYSA-N	C19H20N2O5S2	InChI=1S/C19H20N2O5S2/c1-24-15-6-4-13(5-7-15)19-21-14(12-27-19)11-20-28(22,23)18-10-16(25-2)8-9-17(18)26-3/h4-10,12,20H,11H2,1-3H3	COC1=CC=C(C=C1)C2=NC(=CS2)CNS(=O)(=O)C3=C(C=CC(=C3)OC)OC		chebi:35358		lincs	LSM-28542;	;formula	C19H20N2O5S2
chebi:39114				jasmolin II		Jasmolin II	WKNSDDMJXANVMK-XIGJTORUSA-N	(1S)-2-methyl-4-oxo-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate	C22H30O5	InChI=1S/C22H30O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1	374.47060	CC\\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](\\C=C(/C)C(=O)OC)C1(C)C		chebi:39098	chebi:25248		beilstein	2180906;	;cas	1172-63-0;	;kegg	C16781;	;formula	C22H30O5
chebi:130839				(1S)-1-(hydroxymethyl)-7-methoxy-2-[2-(4-morpholinyl)-1-oxoethyl]-N-propyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		485.577	JPGPUDPYOLBVEE-HXUWFJFHSA-N	InChI=1S/C25H35N5O5/c1-3-6-26-24(33)29-14-25(15-29)16-30(21(32)12-28-7-9-35-10-8-28)20(13-31)23-22(25)18-5-4-17(34-2)11-19(18)27-23/h4-5,11,20,27,31H,3,6-10,12-16H2,1-2H3,(H,26,33)/t20-/m1/s1	CCCNC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)CN5CCOCC5	C25H35N5O5				lincs	LSM-42388;	;formula	C25H35N5O5
chebi:127469				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		KOLIFEMIJDNSLG-MHPIHPPYSA-N	537.612	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO	InChI=1S/C27H35N7O5/c1-18-12-34(19(2)16-35)27(37)23-11-21(29-26(36)15-33-17-28-30-31-33)7-10-24(23)39-25(18)14-32(3)13-20-5-8-22(38-4)9-6-20/h5-11,17-19,25,35H,12-16H2,1-4H3,(H,29,36)/t18-,19-,25-/m0/s1	C27H35N7O5				lincs	LSM-39027;	;formula	C27H35N7O5
chebi:75703				(R)-mecoprop		2M-4XP	(R)-2-(4-chloro-o-tolyloxy)propionic acid	InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m1/s1	d-Mecoprop	Mecoprop-P	C10H11ClO3	C[C@@H](Oc1ccc(Cl)cc1C)C(O)=O	(R)-2-(4-chloro-2-methylphenoxy)propanoic acid	(2R)-2-(4-chloro-2-methylphenoxy)propionic acid	WNTGYJSOUMFZEP-SSDOTTSWSA-N	(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid	(+)-Mcpp	214.64600	(R)-MCPP		chebi:75704		wikipedia	Mecoprop;	;pesticides	mecoprop-p;	;kegg	C18608;	;formula	C10H11ClO3;	;cas	16484-77-8;	;patent	CA2703613	WO2010017929	WO2009053063;	;agr	IND44300259;	;reaxys	1960621;	;pmid	22959720	23361178
chebi:87201				beta-D-Gal-(1->4)-alpha-D-Man		4-O-beta-D-galactopyranosyl-alpha-D-mannopyranose	C12H22O11	beta-D-galactosyl-(1->4)-alpha-D-mannose	GUBGYTABKSRVRQ-LVIVMJSQSA-N	beta-D-Galp-(1->4)-alpha-D-Manp	beta-D-galactopyranosyl-(1->4)-alpha-D-mannopyranose	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8+,9-,10-,11+,12+/m1/s1	342.29650	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O		chebi:59563		cas	101312-82-7;	;pmid	26017366;	;formula	C12H22O11;	;reaxys	90838
chebi:76293				azadirone		XXIKKMLIDXLAIK-RFKFVWFBSA-N	InChI=1S/C28H36O4/c1-17(29)32-24-15-22-25(2,3)23(30)10-13-27(22,5)21-9-12-26(4)19(18-11-14-31-16-18)7-8-20(26)28(21,24)6/h8,10-11,13-14,16,19,21-22,24H,7,9,12,15H2,1-6H3/t19-,21+,22-,24+,26-,27+,28-/m0/s1	(5alpha,7alpha,13alpha,17alpha)-17-(furan-3-yl)-4,4,8-trimethyl-3-oxoandrosta-1,14-dien-7-yl acetate	CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC=C3[C@]12C)c1ccoc1	436.58300	C28H36O4		chebi:47622	chebi:36130		cas	25279-67-8;	;reaxys	4214438;	;formula	C28H36O4;	;pmid	1593280	24078627	20669933	17917286	24075352	14592518	16401554
chebi:116854				4-[(3-methoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione		369.413	InChI=1S/C24H19NO3/c1-16-7-5-9-18(13-16)25-23(26)21-12-4-3-11-20(21)22(24(25)27)15-17-8-6-10-19(14-17)28-2/h3-15H,1-2H3	CC1=CC(=CC=C1)N2C(=O)C3=CC=CC=C3C(=CC4=CC(=CC=C4)OC)C2=O	C24H19NO3	LWJYCGCUKJOZSM-UHFFFAOYSA-N				lincs	LSM-28304;	;formula	C24H19NO3
chebi:87151				ethyl 11-methyldodec-2-enoate		ethyl 11-methyldodec-2-enoate	240.382	C15H28O2	QSINKRGNOFTUDA-UHFFFAOYSA-N	InChI=1S/C15H28O2/c1-4-17-15(16)13-11-9-7-5-6-8-10-12-14(2)3/h11,13-14H,4-10,12H2,1-3H3	CC(CCCCCCCC(=C(C(=O)OCC)[H])[H])C	JM083		chebi:78206	chebi:51702		formula	C15H28O2
chebi:127372				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		InChI=1S/C24H31Cl2N3O5S/c1-15-11-29(16(2)14-30)24(31)18-6-5-7-21(27-35(4,32)33)23(18)34-22(15)13-28(3)12-17-8-9-19(25)20(26)10-17/h5-10,15-16,22,27,30H,11-14H2,1-4H3/t15-,16+,22+/m0/s1	C24H31Cl2N3O5S	544.493	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	DFZXWWYSPBEGFY-WJONJSRFSA-N		chebi:35358		lincs	LSM-38930;	;formula	C24H31Cl2N3O5S
chebi:103003				LSM-14349		C27H36N2O3	436.587	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4CC4)[C@H](C)CO	InChI=1S/C27H36N2O3/c1-19-14-29(20(2)17-30)27(31)25-11-7-6-10-24(25)23-9-5-4-8-22(23)18-32-26(19)16-28(3)15-21-12-13-21/h4-11,19-21,26,30H,12-18H2,1-3H3/t19-,20+,26+/m0/s1	XOTAGUVNSWBDBY-OUDXUNEISA-N				lincs	LSM-14349;	;formula	C27H36N2O3
chebi:83049				O-(2-tetradecenoyl)carnitine		BUBHHSHBKWNLLG-UHFFFAOYSA-N	InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h15-16,19H,5-14,17-18H2,1-4H3	CCCCCCCCCCCC=CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	3-(tetradec-2-enoyloxy)-4-(trimethylammonio)butanoate	3-(tetradec-2-enoyloxy)-4-(trimethylazaniumyl)butanoate	C21H39NO4	369.53870		chebi:86066		pmid	24765510;	;formula	C21H39NO4
chebi:75093				aclacinomycin Y		ADCDIHNCUQOKFP-SVEJIMAYSA-N	C42H51NO15	InChI=1S/C42H51NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-14,18-20,24,27-31,35,39-40,45-46,49,51H,8,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1	MA 144 Y	CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@@H](C)C(=O)C=C4)[C@H](C)O3)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC	methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]-alpha-L-lyxo-hexopyranosyl}-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate	809.85200		chebi:25248	chebi:51286	chebi:51689	chebi:26878		cas	66789-14-8;	;kegg	C18639;	;pmid	528393	17395717;	;formula	C42H51NO15
chebi:71978				surfactin C		1036.34460	C53H93N7O13	NJGWOFRZMQRKHT-WGVNQGGSSA-N	InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1	3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid	[H][C@@]1(CCCCCCCCCC(C)C)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1		chebi:35213	chebi:63944	chebi:25061		cas	24730-31-2;	;kegg	C12043;	;pmid	16245181	17928958	17126323	16734989	12007605;	;formula	C53H93N7O13
chebi:72688				hexatriacontane		C36H74	506.97280	InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3	CH3-[CH2]34-CH3	YDLYQMBWCWFRAI-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	n-Hexatriacontane	hexatriacontane		chebi:83563		cas	630-06-8;	;pmid	16768473	23104403	16223308;	;formula	C36H74;	;reaxys	1712367
chebi:100885				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C29H35N3O7	InChI=1S/C29H35N3O7/c33-16-26-28-22(14-20(38-26)15-27(34)30-8-11-32-9-2-1-3-10-32)21-13-19(5-7-23(21)39-28)31-29(35)18-4-6-24-25(12-18)37-17-36-24/h4-7,12-13,20,22,26,28,33H,1-3,8-11,14-17H2,(H,30,34)(H,31,35)/t20-,22-,26-,28+/m1/s1	537.605	WXIRIDSMDJYJEU-DFQMGKBUSA-N	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6				lincs	LSM-12259;	;formula	C29H35N3O7
chebi:88592				1-Phenylheptane		InChI=1S/C13H20/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5,7,10H2,1H3	LBNXAWYDQUGHGX-UHFFFAOYSA-N	C13H20	heptylbenzene	176.298	CCCCCCCC1=CC=CC=C1				hmdb	HMDB61825;	;pmid	22514334	19502530	16352706	24421258	8920179	5073722	19168707;	;formula	C13H20
chebi:35579				3H-indole		C1C=Nc2ccccc12	C8H7N	InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,6H,5H2	RKJUIXBNRJVNHR-UHFFFAOYSA-N	3H-indole	117.14790		chebi:35581		beilstein	107688;	;cas	271-26-1;	;gmelin	2037578;	;formula	C8H7N
chebi:104304				N-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	479.612	WREZSNUYDZQHHD-UNVFRBQDSA-N	C28H37N3O4	InChI=1S/C28H37N3O4/c1-19-15-31(16-21-10-11-21)20(2)18-35-25-13-12-23(29-27(32)22-8-6-5-7-9-22)14-24(25)28(33)30(3)17-26(19)34-4/h5-9,12-14,19-21,26H,10-11,15-18H2,1-4H3,(H,29,32)/t19-,20+,26-/m0/s1		chebi:24995		lincs	LSM-15669;	;formula	C28H37N3O4
chebi:87057				lanost-8-ene-3beta,30-diol		4,4-dimethyl-14alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol	lanost-8-en-3beta,30-diol	CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(CO)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3	444.73270	SJPDNXKPBQHPMZ-PUXRVUTHSA-N	C30H52O2	(3beta)-lanost-8-ene-3,30-diol	32-Hydroxy-24,25-dihydrolanosterol	4,4-Dimethyl-14alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol	InChI=1S/C30H52O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h20-22,25-26,31-32H,8-19H2,1-7H3/t21-,22-,25+,26+,28-,29-,30-/m1/s1		chebi:35348		hmdb	HMDB12160;	;formula	C30H52O2;	;lipid_maps_instance	LMST01010224;	;cas	59200-39-4;	;metacyc	CPD-8607;	;reaxys	4821112
chebi:17802		chebi:26364	chebi:8610	chebi:14964		pseudouridine		OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1c[nH]c(=O)[nH]c1=O	pseudouridine	244.20146	p	beta-Pseudouridine	(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol	5-(beta-D-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione	C9H12N2O6	5-(beta-D-ribofuranosyl)uracil	Pseudouridine	PTJWIQPHWPFNBW-GBNDHIKLSA-N	Psi-uridine	InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1				wikipedia	Pseudouridine;	;cas	1445-07-4;	;kegg	C02067;	;hmdb	HMDB00767;	;formula	C9H12N2O6;	;beilstein	32779;	;reaxys	621385;	;metacyc	CPD-497;	;knapsack	C00001508;	;pmid	16236171	21628430	21960742	21953190	15199136	18620915	15739475	22770225	12810910	13811056
chebi:115852				N-[(4R,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CNRVBXYBTSVRFK-MDOVXXIYSA-N	InChI=1S/C22H33N3O5/c1-7-21(27)23-17-8-9-19-18(10-17)22(28)24(5)12-20(29-6)14(2)11-25(16(4)26)15(3)13-30-19/h8-10,14-15,20H,7,11-13H2,1-6H3,(H,23,27)/t14-,15+,20-/m0/s1	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C	C22H33N3O5	419.515		chebi:24995		lincs	LSM-27309;	;formula	C22H33N3O5
chebi:107912				4-[[6-[(2-methyl-5-thieno[2,3-e][1,3]benzothiazolyl)oxy]-3-pyridinyl]sulfonyl]morpholine		MPSXPWMJSXBEON-UHFFFAOYSA-N	InChI=1S/C19H17N3O4S3/c1-12-21-18-16(28-12)10-15(14-4-9-27-19(14)18)26-17-3-2-13(11-20-17)29(23,24)22-5-7-25-8-6-22/h2-4,9-11H,5-8H2,1H3	C19H17N3O4S3	CC1=NC2=C(S1)C=C(C3=C2SC=C3)OC4=NC=C(C=C4)S(=O)(=O)N5CCOCC5	447.555		chebi:35618		lincs	LSM-19289;	;formula	C19H17N3O4S3
chebi:28790		chebi:26652	chebi:1420	chebi:49894		serotonin		C10H12N2O	5-Hydroxytryptamine	NCCc1c[nH]c2ccc(O)cc12	serotonine	176.21510	QZAYGJVTTNCVMB-UHFFFAOYSA-N	Enteramine	5-HT	InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2	3-(2-Aminoethyl)-1H-indol-5-ol	3-(2-aminoethyl)-1H-indol-5-ol	Serotonin	SEROTONIN	thrombocytin	thrombotonin				wikipedia	Serotonin;	;lincs	LSM-6589;	;kegg	C00780;	;formula	C10H12N2O;	;beilstein	143524;	;metacyc	SEROTONIN;	;knapsack	C00001429;	;reaxys	143524;	;cas	50-67-9;	;pdbechem	SRO;	;hmdb	HMDB00259;	;gmelin	1861995;	;pmid	22770225	24136337	18593914
chebi:71607				(5alpha,25S)-3-oxocholestan-26-oic acid		dafa#4	(+)-(25S)-3-oxo-5alpha-cholestan-26-oic acid	C27H44O3	(25S)-3-oxo-5alpha-cholestan-26-oic acid	(+)-(25S)-3-oxocholestan-26-oic acid	(+)-(25S)-3-keto-cholestan-26-oic acid	(25S)-dafachronic acid	[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC[C@H](C)C(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2	(+)-3-ketocholestanoic acid	InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h17-19,21-24H,5-16H2,1-4H3,(H,29,30)/t17-,18+,19+,21+,22-,23+,24+,26+,27-/m1/s1	VJABJEQGFJMMDO-SVXMJBLUSA-N	Delta0-dafachronic acid	dafa#5	416.63650	(5alpha,25S)-3-oxocholestan-26-oic acid		chebi:78701		cas	1042719-97-0;	;reaxys	19034535;	;formula	C27H44O3;	;pmid	19196833	19005586	18642835
chebi:136995				3,4-dimethoxyphenylethylamine		2-(3,4-Dimethoxy-phenyl)-ethylamine	181.23160	C10H15NO2	3,4-Dimethoxy-beta-phenylethylamine	3,4-Dimethoxydopamine	Homoveratrylamine	3,4-Di-O-methyldopamine	COc1ccc(CCN)cc1OC	Dimethoxyphenylethylamine	Dimethylmescaline	O,O-Dimethyldopamine	Dopamine dimethyl ether	InChI=1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3	Dimethoxydopamine	2-(3,4-dimethoxyphenyl)ethanamine	ANOUKFYBOAKOIR-UHFFFAOYSA-N	DIMPEA	DMPEA	3,4-Dimethoxybenzeneethanamine	beta-(3,4-Dimethyoxyphenyl)ethylamine	3,4-Dimethoxyphenethylamine		chebi:35618	chebi:50048		wikipedia	3\,4-dimethoxyphenethylamine;	;beilstein	474393;	;lincs	LSM-5691;	;hmdb	HMDB41806;	;gmelin	432812;	;formula	C10H15NO2;	;cas	120-20-7;	;reaxys	474393;	;pmid	1221818	3377143	8911701	21504819	7059639	5812246
chebi:71518				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc [Click on the icon to display the ASCII name]	Manalpha1-6(Manalpha1-3)Manalpha1-6(Manalpha2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	LRZHHNAKZUMMFF-KELFVZTASA-N	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	Mana1-6(Mana1-3)Mana1-6(Mana1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	C52H88N2O41	Manalpha1-6(Manalpha1-3)Manalpha1-6(Manalpha1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	1397.24390	InChI=1S/C52H88N2O41/c1-11(61)53-21-29(69)40(17(7-59)83-45(21)80)91-46-22(54-12(2)62)30(70)41(18(8-60)88-46)92-51-39(79)43(94-52-44(34(74)26(66)16(6-58)87-52)95-50-37(77)33(73)25(65)15(5-57)86-50)28(68)20(90-51)10-82-48-38(78)42(93-49-36(76)32(72)24(64)14(4-56)85-49)27(67)19(89-48)9-81-47-35(75)31(71)23(63)13(3-55)84-47/h13-52,55-60,63-80H,3-10H2,1-2H3,(H,53,61)(H,54,62)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42+,43+,44+,45-,46+,47+,48+,49-,50-,51+,52-/m1/s1	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose				pmid	19443021	25568069;	;formula	C52H88N2O41
chebi:73248				deglymidodrine		197.23100	alpha-(aminomethyl)-2,5-dimethoxybenzenemethanol	(+-)-2-amino-1-(2,5-dimethoxyphenyl)ethanol	1-(2',5'-dimethoxyphenyl)aminoethanol	de-glymidodrine	VFRCNXKYZVQYLX-UHFFFAOYSA-N	ST-1059	COc1ccc(OC)c(c1)C(O)CN	rac-2-amino-1-(2,5-dimethoxyphenyl)ethanol	desglymidodrine	C10H15NO3	InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3	(+/-)-2-amino-1-(2,5-dimethoxyphenyl)ethanol		chebi:35618	chebi:35681		cas	3600-87-1;	;pmid	15537169	23051063	16242885;	;formula	C10H15NO3;	;reaxys	3262168
chebi:67879				pedunculosumoside G		ophioglonol 7-O-beta-D-glucopyranoside	2-(3,4-dihydroxyphenyl)-5-hydroxy-3-(hydroxymethyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside	478.40290	C22H22O12	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(CO)c3=O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C22H22O12/c23-6-10-17(28)16-13(27)4-9(32-22-20(31)19(30)18(29)15(7-24)34-22)5-14(16)33-21(10)8-1-2-11(25)12(26)3-8/h1-5,15,18-20,22-27,29-31H,6-7H2/t15-,18-,19+,20-,22-/m1/s1	OKDKCOPTHQRHSA-VQIXPAPJSA-N		chebi:22798		pmid	21401115;	;formula	C22H22O12;	;reaxys	21523322
chebi:115163				1-[(5S,6S,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C28H38N4O4	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4	494.627	InChI=1S/C28H38N4O4/c1-19-15-32(16-21-10-11-21)20(2)18-36-25-14-23(30-28(34)29-22-8-6-5-7-9-22)12-13-24(25)27(33)31(3)17-26(19)35-4/h5-9,12-14,19-21,26H,10-11,15-18H2,1-4H3,(H2,29,30,34)/t19-,20-,26+/m0/s1	LRUQUVHRPDASPT-CUVVAGTFSA-N		chebi:24995		lincs	LSM-26623;	;formula	C28H38N4O4
chebi:113605				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO	InChI=1S/C34H43N5O6/c1-23-20-39(24(2)22-40)33(42)28-19-26(35-32(41)13-14-38-15-17-44-18-16-38)11-12-30(28)45-31(23)21-37(3)34(43)36-29-10-6-8-25-7-4-5-9-27(25)29/h4-12,19,23-24,31,40H,13-18,20-22H2,1-3H3,(H,35,41)(H,36,43)/t23-,24-,31-/m0/s1	C34H43N5O6	617.736	NJKSMJYTSLFNSQ-MKGJDZFWSA-N				lincs	LSM-25037;	;formula	C34H43N5O6
chebi:8572				Protein serine		130.102	OC[C@H](NC([*])=O)C(=O)N[*]	Protein serine	C4H6N2O3R2	Protein L-serine				kegg	C02189;	;formula	C4H6N2O3R2
chebi:122611				2-methoxy-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C26H35N3O5	IASRPSUKVFSJOB-YTZAWJCFSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-12-11-19(13-21(23)26(31)29(4)15-24(17)33-6)27-25(30)20-9-7-8-10-22(20)32-5/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18+,24+/m1/s1	469.574		chebi:24995		lincs	LSM-34054;	;formula	C26H35N3O5
chebi:84438				1-oleoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol		DG(18:1/22:4/0:0)	Diacylglycerol(18:1w9/22:4w6)	C43H74O5	(2S)-1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate	Diacylglycerol(18:1n9/22:4n6)	DAG(40:5)	DAG(18:1n9/22:4n6)	1-Oleoyl-2-adrenoyl-sn-glycerol	671.04470	DG(18:1n9/22:4n6)	InChI=1S/C43H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,26,28,41,44H,3-10,12,14-16,20,24-25,27,29-40H2,1-2H3/b13-11-,19-17-,22-21-,23-18-,28-26-/t41-/m0/s1	DAG(18:1w9/22:4w6)	DG(18:1(9Z)/22:4(7Z,10Z,13Z,16Z)/0:0)	1-(9Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol	DAG(18:1/22:4)	DG(18:1/22:4)	Diacylglycerol(18:1/22:4)	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	XLFXOFMAQPNCDB-IATQTFTGSA-N		chebi:17815		hmdb	HMDB07234;	;formula	C43H74O5;	;lipid_maps_instance	LMGL02010204
chebi:78571				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(3-)		C78H127N5O47R	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine(3-)	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide(3-)	ganglioside GT1a alpha(3-)	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O		chebi:88058	chebi:79346		formula	C78H127N5O47R
chebi:81874				nogalaviketone		methyl (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate	C21H16O8	NIJCZTKHKOATFT-KKSFZXQISA-N	396.34690	InChI=1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/t16-,21-/m0/s1	COC(=O)[C@@H]1c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c2C(=O)C[C@]1(C)O		chebi:25248	chebi:25830	chebi:51286	chebi:26878		kegg	C18630;	;pmid	16414075;	;formula	C21H16O8;	;metacyc	CPD-15808
chebi:100053				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=NC=CN=C3	C24H31N5O5	469.534	PQYPJTAQDSWLTB-MCFFVMPBSA-N	InChI=1S/C24H31N5O5/c1-15-12-29(24(32)20-11-25-8-9-26-20)16(2)14-34-21-7-6-18(27-17(3)30)10-19(21)23(31)28(4)13-22(15)33-5/h6-11,15-16,22H,12-14H2,1-5H3,(H,27,30)/t15-,16-,22+/m1/s1		chebi:24995		lincs	LSM-11432;	;formula	C24H31N5O5
chebi:30845		chebi:19583	chebi:1101	chebi:42470		2-furoic acid		alpha-furoic acid	Pyromucic acid	2-Furoic acid	112.08350	2-furanoic acid	2-carboxyfuran	2-FUROIC ACID	furan-2-carboxylic acid	2-Furancarboxylic acid	OC(=O)c1ccco1	Furan-2-carbonsaeure	alpha-furancarboxylic acid	SMNDYUVBFMFKNZ-UHFFFAOYSA-N	C5H4O3	acido 2-furoico	acide 2-furoique	2-furoic acid	InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)		chebi:36055		wikipedia	2-Furoic_acid;	;beilstein	110149;	;kegg	C01546;	;hmdb	HMDB00617;	;formula	C5H4O3;	;gmelin	3056;	;cas	88-14-2;	;pmid	16306695	22031465	18492059	19938546	20393580	23421908	12587683;	;knapsack	C00000151;	;reaxys	110149
chebi:109194				N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide		C16H17NOS	MGUJPNBADSXKKA-UHFFFAOYSA-N	CC1=CC=C(C=C1)NC(=O)C2=CC3=C(S2)CCCC3	InChI=1S/C16H17NOS/c1-11-6-8-13(9-7-11)17-16(18)15-10-12-4-2-3-5-14(12)19-15/h6-10H,2-5H2,1H3,(H,17,18)	271.379				lincs	LSM-20591;	;formula	C16H17NOS
chebi:82709				S-aryl-L-cysteine zwitterion		C3H6NO2SR	[NH3+][C@@H](CS[*])C([O-])=O		chebi:58717		formula	C3H6NO2SR
chebi:19357				2,4-dihydroxylamino-6-nitrotoluene		Cc1c(NO)cc(NO)cc1[N+]([O-])=O	N(1),N(3)-dihydroxy-4-methyl-5-nitrobenzene-1,3-diamine	CJOXQEXJXBLWDP-UHFFFAOYSA-N	199.16410	InChI=1S/C7H9N3O4/c1-4-6(9-12)2-5(8-11)3-7(4)10(13)14/h2-3,8-9,11-12H,1H3	C7H9N3O4				kegg	C16402;	;reaxys	8143531;	;formula	C7H9N3O4
chebi:114643				2-[(2,4,5-trichlorophenyl)thio]-3-pyridinamine		C11H7Cl3N2S	YAOQBIXSQAUGGK-UHFFFAOYSA-N	305.612	C1=CC(=C(N=C1)SC2=CC(=C(C=C2Cl)Cl)Cl)N	InChI=1S/C11H7Cl3N2S/c12-6-4-8(14)10(5-7(6)13)17-11-9(15)2-1-3-16-11/h1-5H,15H2		chebi:35683		lincs	LSM-26105;	;formula	C11H7Cl3N2S
chebi:10094				Z-Arg-Arg		C20H32N8O5	NC(=N)NCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)OCc1ccccc1)C(O)=O	BIRZKUUPHCQOPK-GJZGRUSLSA-N	Z-Arg-Arg	464.519	InChI=1S/C20H32N8O5/c21-18(22)25-10-4-8-14(28-20(32)33-12-13-6-2-1-3-7-13)16(29)27-15(17(30)31)9-5-11-26-19(23)24/h1-3,6-7,14-15H,4-5,8-12H2,(H,27,29)(H,28,32)(H,30,31)(H4,21,22,25)(H4,23,24,26)/t14-,15-/m0/s1		chebi:16670		kegg	C01631;	;formula	C20H32N8O5
chebi:92697				N-[3-chloro-4-[[(2-chlorophenyl)-oxomethyl]amino]phenyl]-2-pyridinecarboxamide		C1=CC=C(C(=C1)C(=O)NC2=C(C=C(C=C2)NC(=O)C3=CC=CC=N3)Cl)Cl	InChI=1S/C19H13Cl2N3O2/c20-14-6-2-1-5-13(14)18(25)24-16-9-8-12(11-15(16)21)23-19(26)17-7-3-4-10-22-17/h1-11H,(H,23,26)(H,24,25)	MTELUFOIWGSEFF-UHFFFAOYSA-N	C19H13Cl2N3O2	386.232		chebi:22702		lincs	LSM-2878;	;formula	C19H13Cl2N3O2
chebi:124982				5-(1,4-diazepan-1-ylsulfonyl)-4-methylisoquinoline		CC1=C2C(=CN=C1)C=CC=C2S(=O)(=O)N3CCCNCC3	305.397	UGJIFGVOVGCXQP-UHFFFAOYSA-N	C15H19N3O2S	InChI=1S/C15H19N3O2S/c1-12-10-17-11-13-4-2-5-14(15(12)13)21(19,20)18-8-3-6-16-7-9-18/h2,4-5,10-11,16H,3,6-9H2,1H3				lincs	LSM-36442;	;formula	C15H19N3O2S
chebi:52149				benethamine(1+)		N-benzyl-2-phenylethanaminium	[H][N+]([H])(CCc1ccccc1)Cc1ccccc1	212.31010	InChI=1S/C15H17N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2/p+1	UPABQMWFWCMOFV-UHFFFAOYSA-O	C15H18N				formula	C15H18N
chebi:15413		chebi:6055	chebi:10785	chebi:19219	chebi:14641		2',4,4',6'-tetrahydroxychalcone		272.25278	Naringenin chalcone	C15H12O5	Isosalipurpol	(2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one	2',4,4',6'-Tetrahydroxychalcone	2'4'6'4-Tetrahydroxychalcone	InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+	2',4',6',4-tetrahydroxychalcone	Oc1ccc(cc1)\\C=C\\C(=O)c1c(O)cc(O)cc1O	YQHMWTPYORBCMF-ZZXKWVIFSA-N	Chalconaringenin		chebi:23086		kegg	C06561;	;formula	C15H12O5;	;lipid_maps_instance	LMPK12120264;	;cas	73692-50-9;	;pmid	20035147	20815398	17915259	20363289	15322354;	;knapsack	C00007233;	;reaxys	2335724
chebi:49646		chebi:32895	chebi:49645		(R)-halothane		(2R)-2-bromo-2-chloro-1,1,1-trifluoroethane	FC(F)(F)[C@H](Cl)Br	197.38125	2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE	InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m0/s1	C2HBrClF3	BCQZXOMGPXTTIC-SFOWXEAESA-N		chebi:5615		beilstein	9997985;	;pdbechem	HLT;	;formula	197.38125	C2HBrClF3
chebi:82262				Butopyronoxyl		InChI=1S/C12H18O4/c1-4-5-6-15-11(14)10-7-9(13)8-12(2,3)16-10/h7H,4-6,8H2,1-3H3	C12H18O4	OKIJSNGRQAOIGZ-UHFFFAOYSA-N	226.26890	CCCCOC(=O)C1=CC(=O)CC(C)(C)O1				cas	532-34-3;	;kegg	C19142;	;formula	C12H18O4
chebi:68290				cycloinumakiol		[H][C@@]12CCc3c(ccc4OC[C@@]1(CCCC2(C)C)c34)C(C)C	C20H28O	InChI=1S/C20H28O/c1-13(2)14-6-8-16-18-15(14)7-9-17-19(3,4)10-5-11-20(17,18)12-21-16/h6,8,13,17H,5,7,9-12H2,1-4H3/t17-,20+/m0/s1	284.43570	14-(propan-2-yl)-11,17-epoxypodocarpa-8,11,13-triene	XNNWEJWWBGSSMR-FXAWDEMLSA-N		chebi:37407		pmid	21306129;	;formula	C20H28O;	;reaxys	21394579
chebi:126595				1-[(1S,2aS,8bS)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone		InChI=1S/C24H24N2O5/c27-12-19-23-16-3-1-2-4-17(16)25(11-18(23)26(19)22(28)9-14-5-6-14)24(29)15-7-8-20-21(10-15)31-13-30-20/h1-4,7-8,10,14,18-19,23,27H,5-6,9,11-13H2/t18-,19-,23+/m1/s1	JXUIDYBNAPLZHZ-PWHSHALESA-N	C1CC1CC(=O)N2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@H]2CO)C(=O)C5=CC6=C(C=C5)OCO6	C24H24N2O5	420.459				lincs	LSM-38159;	;formula	C24H24N2O5
chebi:60070				ertapenem sodium		C22H24N3NaO7S	InChI=1S/C22H25N3O7S.Na/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);/q;+1/p-1/t9-,10-,13+,14+,15-,16-;/m1./s1	ZXNAQFZBWUNWJM-HRXMHBOMSA-M	[Na+].[H][C@]1(C[NH2+][C@@]([H])(C1)C(=O)Nc1cccc(c1)C([O-])=O)SC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])[C@H]1C)C([O-])=O	sodium (4R,5S,6S)-3-({(3S,5S)-5-[(m-carboxyphenyl)carbamoyl]-3-pyrrolidinyl}thio)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate	sodium (4R,5S,6S)-3-({(3S,5S)-5-[(m-carboxylatophenyl)carbamoyl]pyrrolidinium-3-yl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate	sodium (4R,5S,6S)-3-({(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidinium-3-yl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate	497.49700				beilstein	8182202;	;cas	153773-82-1;	;kegg	D04049;	;formula	C22H24N3NaO7S;	;drugbank	DB00303
chebi:103677				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CNC	UGHRLCJQQBYBPV-JYEBCORGSA-N	C28H40N4O5	512.642	InChI=1S/C28H40N4O5/c1-19-17-32(20(2)18-33)28(35)24-15-23(31-27(34)22-10-12-30-13-11-22)8-9-25(24)37-21(3)7-5-6-14-36-26(19)16-29-4/h8-13,15,19-21,26,29,33H,5-7,14,16-18H2,1-4H3,(H,31,34)/t19-,20-,21-,26-/m0/s1		chebi:24995		lincs	LSM-15021;	;formula	C28H40N4O5
chebi:123100				2-[(1R,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		InChI=1S/C26H33N3O5/c1-16(17-7-5-4-6-8-17)27-24(31)13-19-12-21-20-11-18(28-25(32)14-29(2)3)9-10-22(20)34-26(21)23(15-30)33-19/h4-11,16,19,21,23,26,30H,12-15H2,1-3H3,(H,27,31)(H,28,32)/t16-,19+,21-,23-,26+/m1/s1	DDTMCUFVLBWJID-FNOOYVSXSA-N	467.558	C26H33N3O5	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CN(C)C		chebi:22475		lincs	LSM-34543;	;formula	C26H33N3O5
chebi:57970		chebi:74916		1-acyl-sn-glycerol 3-phosphate(2-)		1-acyl-sn-glycerol 3-phosphate dianions	lysophosphatidate(2-)	1-acyl-sn-glycerol 3-phosphate dianion	1-acyl-sn-glycero-3-phosphate	(2R)-3-alkanoyloxy-2-hydroxypropyl phosphate	O[C@H](COC([*])=O)COP([O-])([O-])=O	C4H6O7PR		chebi:78166	chebi:77589		formula	C4H6O7PR
chebi:37758		chebi:29364	chebi:31706		iodoform		carbon triiodide	[H]C(I)(I)I	OKJPEAGHQZHRQV-UHFFFAOYSA-N	Jodoform	iodoform	triiodomethane	InChI=1S/CHI3/c2-1(3)4/h1H	393.73205	CHI3				cas	75-47-8;	;kegg	D01910;	;formula	393.73205	CHI3
chebi:83320				1,2 ditetradecanoylglycerol		JFBCSFJKETUREV-UHFFFAOYSA-N	C31H60O5	InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3	1,2 dimyristoylglycerol	512.80510	3-hydroxypropane-1,2-diyl ditetradecanoate	1-(Hydroxymethyl)ethylene dimyristate	CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCC		chebi:49172	chebi:87691		cas	20255-94-1;	;pmid	9159104;	;formula	C31H60O5;	;reaxys	1730048
chebi:81678				7,9,12-Decaketide intermediate 3		C20H19O8S	419.42500	CC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC(=O)S[*]				kegg	C18332;	;formula	C20H19O8S
chebi:78948				L-2-amino-3-oxobutanoic acid zwitterion		(2S)-2-ammonio-3-oxobutanoate	CC(=O)[C@H]([NH3+])C([O-])=O	SAUCHDKDCUROAO-VKHMYHEASA-N	117.10330	InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1	(2S)-2-amino-3-oxobutanoate	C4H7NO3	(2S)-2-azaniumyl-3-oxobutanoate		chebi:59869		formula	C4H7NO3
chebi:51943				cresyl violet perchlorate		C16H12ClN3O5	C16H11N3O.HClO4	InChI=1S/C16H12N3O.ClHO4/c17-9-5-6-13-14(7-9)20-15-8-12(18)10-3-1-2-4-11(10)16(15)19-13;2-1(3,4)5/h1-8H,17-18H2;(H,2,3,4,5)/q+1;/p-1	5,9-diaminobenzo[a]phenoxazin-7-ium perchlorate	RFCOMIQECDVVNK-UHFFFAOYSA-M	[O-]Cl(=O)(=O)=O.Nc1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1	361.73640	Benzo(a)phenoxazin-7-ium, 5,9-diamino-, perchlorate (1:1)				cas	41830-80-2;	;formula	C16H12ClN3O5	C16H11N3O.HClO4
chebi:66094				isoiguesterin		(6bS,8aR,12bS,14aR)-3-hydroxy-4,6b,8a,12b,14a-pentamethyl-11-methylidene-7,8,8a,9,10,11,12,12a,12b,13,14,14a-dodecahydropicen-2(6bH)-one	C28H36O2	404.58420	RUVGAOXZLPFVKY-VAPXRUTMSA-N	InChI=1S/C28H36O2/c1-17-9-10-25(3)11-13-27(5)22-8-7-19-18(2)24(30)21(29)16-20(19)26(22,4)12-14-28(27,6)23(25)15-17/h7-8,16,23,30H,1,9-15H2,2-6H3/t23?,25-,26+,27-,28+/m1/s1	CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)C3CC(=C)CC[C@]3(C)CC[C@]12C		chebi:51689	chebi:33823		pmid	15730255	7288445;	;formula	C28H36O2;	;reaxys	7662234
chebi:6000				Isocorydine		Isocorydine	InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1	COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(c34)-c2c1O	C20H23NO4	QELDJEKNFOQJOY-ZDUSSCGKSA-N	341.402				cas	475-67-2;	;lincs	LSM-20943;	;kegg	C09549;	;knapsack	C00001872;	;formula	C20H23NO4
chebi:109918				LSM-21345		InChI=1S/C25H32FN3O3/c1-5-8-19-11-21-24(27-12-19)32-23(17(2)13-29(25(21)31)18(3)16-30)15-28(4)14-20-9-6-7-10-22(20)26/h5-12,17-18,23,30H,13-16H2,1-4H3/t17-,18-,23+/m0/s1	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)CC3=CC=CC=C3F)C)[C@@H](C)CO	BFKPGMXAQGECHU-IUKKYPGJSA-N	C25H32FN3O3	441.539				lincs	LSM-21345;	;formula	C25H32FN3O3
chebi:99523				LSM-10902		468.586	InChI=1S/C27H36N2O5/c1-18(2)34-27(32)28(5)15-25-19(3)14-29(20(4)16-30)26(31)24-13-9-8-12-23(24)22-11-7-6-10-21(22)17-33-25/h6-13,18-20,25,30H,14-17H2,1-5H3/t19-,20-,25+/m0/s1	JTQSYHMCCHKQKK-ZYLNGJIFSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OC(C)C)[C@@H](C)CO	C27H36N2O5				lincs	LSM-10902;	;formula	C27H36N2O5
chebi:125297				LSM-36768		294.347	InChI=1S/C15H22N2O4/c1-11(18)16-12-7-4-2-3-5-10-21-15(20)13-8-6-9-17(13)14(12)19/h2,4,12-13H,3,5-10H2,1H3,(H,16,18)/t12-,13+/m1/s1	CC(=O)N[C@@H]1CC=CCCCOC(=O)[C@@H]2CCCN2C1=O	PXJVQLRLGGGPBG-OLZOCXBDSA-N	C15H22N2O4		chebi:23449		lincs	LSM-36768;	;formula	C15H22N2O4
chebi:125007				(1S,5R)-3-[(3-methoxyphenyl)methyl]-7-[4-(2-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=CC(=CC=C5)OC	384.514	C26H28N2O	XHVLGXMBWCWHQQ-IQCGEYIDSA-N	InChI=1S/C26H28N2O/c1-18-6-3-4-9-23(18)20-10-12-21(13-11-20)26-24-16-28(17-25(26)27-24)15-19-7-5-8-22(14-19)29-2/h3-14,24-27H,15-17H2,1-2H3/t24-,25+,26?				lincs	LSM-36469;	;formula	C26H28N2O
chebi:96134				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid (4-methylphenyl) ester		473.566	C24H35N5O5	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)N=N2)[C@@H](C)CO	VOGIWUFDXLFNKS-XQBPLPMBSA-N	InChI=1S/C24H35N5O5/c1-17-7-9-21(10-8-17)34-24(32)27(4)14-22-18(2)12-29(19(3)15-30)23(31)6-5-11-28-13-20(16-33-22)25-26-28/h7-10,13,18-19,22,30H,5-6,11-12,14-16H2,1-4H3/t18-,19+,22-/m1/s1		chebi:24995		lincs	LSM-7513;	;formula	C24H35N5O5
chebi:72510				sphingomyelin 32:2		SM(32:2)	672.5205907999999	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	sphingomyelin(32:2)	C37H73N2O6P	SM 32:2		chebi:64583		formula	C37H73N2O6P
chebi:80991				desulfo-Glucosinolate		Desulfoglucosinolate	OC[C@H]1O[C@@H](S\\C([*])=N/O)[C@H](O)[C@@H](O)[C@@H]1O	C7H12NO6S	238.23800				kegg	C17259;	;formula	C7H12NO6S
chebi:119415				LSM-30864		UOSMRAYIPQIEAB-IEOSBIPESA-N	InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-38-29(21)18-31(3)39(35,36)25-15-13-24(37-4)14-16-25/h5-16,21-22,29,33H,17-20H2,1-4H3/t21-,22-,29-/m1/s1	C30H36N2O6S	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO	552.684		chebi:35358		lincs	LSM-30864;	;formula	C30H36N2O6S
chebi:6076				itraconazole		CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O	Oriconazole	Itrizole (TN)	C35H38Cl2N8O4	InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1	705.63300	Sporanox (TN)	2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one	Itraconazole	VHVPQPYKVGDNFY-ZPGVKDDISA-N		chebi:35618	chebi:23697		wikipedia	Itraconazole;	;kegg	D00350;	;formula	C35H38Cl2N8O4;	;drugbank	DB01167;	;cas	84625-61-6;	;patent	US4267179	EP6711;	;pmid	19025521	20400651	11422002	11403818	11219548	25326091	15521894
chebi:114405				3-(1,3-benzodioxol-5-yl)-4-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-thione		349.769	C1OC2=C(O1)C=C(C=C2)C3=NNC(=S)N3C4=CC(=C(C=C4)F)Cl	IGZOLLJZGUWMHI-UHFFFAOYSA-N	C15H9ClFN3O2S	InChI=1S/C15H9ClFN3O2S/c16-10-6-9(2-3-11(10)17)20-14(18-19-15(20)23)8-1-4-12-13(5-8)22-7-21-12/h1-6H,7H2,(H,19,23)				lincs	LSM-25865;	;formula	C15H9ClFN3O2S
chebi:74002				(9Z)-1-O-octadec-9-enyl-sn-glycerol		1-O-octadec-9-enyl-sn-glycerol	InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3/b10-9-/t21-/m0/s1	C21H42O3	(S)-selachyl alcohol	CCCCCCCC\\C=C/CCCCCCCCOC[C@@H](O)CO	342.55640	NRWMBHYHFFGEEC-YUQDSPFASA-N	(2S)-3-[(9Z)-octadec-9-en-1-yloxy]propane-1,2-diol		chebi:34116	chebi:15850		reaxys	1727729;	;formula	C21H42O3
chebi:67425				1-(2-hydroxy-4-methylphenyl)propan-1,2-dione		CC(=O)C(=O)c1ccc(C)cc1O	178.18460	C10H10O3	InChI=1S/C10H10O3/c1-6-3-4-8(9(12)5-6)10(13)7(2)11/h3-5,12H,1-2H3	OXDKWKNIBKTRLQ-UHFFFAOYSA-N		chebi:22187		pmid	21391659;	;formula	C10H10O3
chebi:29680				Sulfamycin B		1245.223	CO[C@H]1NC(=O)c2nc(oc2C)\\C(NC(=O)[C@@H](NC(=O)c2csc(n2)-c2ccc(nc2-c2coc(n2)C(=C)NC(=O)C(=C)NC(=O)c2nc(oc2C)\\C(NC(=O)c2csc1n2)=C\\C)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)[C@@H](C)O)=C\\C(C)O	C54H52N16O16S2	Sulfamycin B	HLGFNEKJPGHMHW-WQQXHNPUSA-N	InChI=1S/C54H52N16O16S2/c1-12-29-50-68-36(26(9)85-50)47(81)59-23(6)42(76)60-24(7)49-64-32(16-84-49)38-28(13-14-30(61-38)43(77)58-22(5)41(75)57-21(4)40(74)56-20(3)39(55)73)53-65-34(17-87-53)45(79)67-35(25(8)72)46(80)63-31(15-19(2)71)51-69-37(27(10)86-51)48(82)70-52(83-11)54-66-33(18-88-54)44(78)62-29/h12-19,25,35,52,71-72H,3-7H2,1-2,8-11H3,(H2,55,73)(H,56,74)(H,57,75)(H,58,77)(H,59,81)(H,60,76)(H,62,78)(H,63,80)(H,67,79)(H,70,82)/b29-12-,31-15-/t19?,25-,35+,52-/m1/s1		chebi:16670		kegg	C12055;	;formula	C54H52N16O16S2
chebi:111340				N-[4-(diethylsulfamoyl)phenyl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide		SDNZGKCNHJCEGF-UHFFFAOYSA-N	CCN(CC)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CN2C3=CC=CC=C3SC2=O	419.521	InChI=1S/C19H21N3O4S2/c1-3-21(4-2)28(25,26)15-11-9-14(10-12-15)20-18(23)13-22-16-7-5-6-8-17(16)27-19(22)24/h5-12H,3-4,13H2,1-2H3,(H,20,23)	C19H21N3O4S2		chebi:35358		lincs	LSM-22796;	;formula	C19H21N3O4S2
chebi:113190				N-[(3-bromoanilino)-sulfanylidenemethyl]-3-phenylpropanamide		C16H15BrN2OS	363.273	C1=CC=C(C=C1)CCC(=O)NC(=S)NC2=CC(=CC=C2)Br	InChI=1S/C16H15BrN2OS/c17-13-7-4-8-14(11-13)18-16(21)19-15(20)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H2,18,19,20,21)	FYSIDAKRJLWCQF-UHFFFAOYSA-N				lincs	LSM-24601;	;formula	C16H15BrN2OS
chebi:104435				N-[(5S,6S,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		485.549	C26H32FN3O5	JPQILOCSRFKHEV-WOGXIUBCSA-N	InChI=1S/C26H32FN3O5/c1-16-13-30(26(33)20-8-6-7-9-22(20)27)17(2)15-35-23-12-19(28-18(3)31)10-11-21(23)25(32)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,31)/t16-,17-,24+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F		chebi:24995		lincs	LSM-15799;	;formula	C26H32FN3O5
chebi:46609				(4-oxo-3-\{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl\}-3,4-dihydrophthalazin-1-yl)acetic acid		419.37821	InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)	[H]OC(=O)C([H])([H])c1nn(c(=O)c2c([H])c([H])c([H])c([H])c12)C([H])([H])c1nc2c([H])c(c([H])c([H])c2s1)C(F)(F)F	(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrophthalazin-1-yl)acetic acid	C19H12F3N3O3S	BCSVCWVQNOXFGL-UHFFFAOYSA-N	3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID				cas	110703-94-1;	;pdbechem	ZST;	;kegg	D02328	C01865;	;formula	C19H12F3N3O3S
chebi:48686				1-[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]ethanone		C16H24O	1-[4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl]ethanone	InChI=1S/C16H24O/c1-11-5-10-15(16(11,3)4)14-8-6-13(7-9-14)12(2)17/h5,8,13,15H,6-7,9-10H2,1-4H3	CC(=O)C1CCC(=CC1)C1CC=C(C)C1(C)C	JASOUWGPTSAWIG-UHFFFAOYSA-N	1-[4-(2,2,3-Trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl]-ethanon	232.36116		chebi:17087		patent	EP1849759;	;formula	C16H24O
chebi:1310				26-Hydroxy-24-epi-brassinolide		CC(CO)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C	WPKOZIBAIWHRJZ-SMYQFUGUSA-N	26-Hydroxy-24-epi-brassinolide	C28H48O7	InChI=1S/C28H48O7/c1-14(12-29)15(2)24(32)25(33)16(3)18-6-7-19-17-13-35-26(34)21-10-22(30)23(31)11-28(21,5)20(17)8-9-27(18,19)4/h14-25,29-33H,6-13H2,1-5H3/t14?,15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1	496.678				kegg	C11051;	;formula	C28H48O7
chebi:73947				benzene-1,4-disulfonic acid		OATNQHYJXLHTEW-UHFFFAOYSA-N	238.23800	benzene-1,4-disulfonic acid	InChI=1S/C6H6O6S2/c7-13(8,9)5-1-2-6(4-3-5)14(10,11)12/h1-4H,(H,7,8,9)(H,10,11,12)	C6H6O6S2	p-benzenedisulfonic acid	para-benzenedisulfonic acid	benzene-1,4-disulphonic acid	1,4-benzenedisulfonic acid	OS(=O)(=O)c1ccc(cc1)S(O)(=O)=O		chebi:73942		cas	31375-02-7;	;reaxys	2124617;	;formula	C6H6O6S2
chebi:63132				Ile-Ala-GlyPsi[(E)-CH=CH]Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		L-isoleucyl-L-alanyl-(2R,3E)-5-amino-2-benzylpent-3-enoyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	1579.70330	IleAlaGlyPsi[(E)-CH=CH]PheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr	CZVSYSLEONWENB-YKSBKMEDSA-N	C69H110N16O26	CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)NC\\C=C\\[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O	InChI=1S/C69H110N16O26/c1-5-35(2)54(73)67(107)78-36(3)59(99)74-27-11-15-39(29-38-13-7-6-8-14-38)60(100)81-42(19-18-40(30-71)110-69-58(98)57(97)56(96)47(34-86)111-69)62(102)76-32-49(89)79-44(21-24-52(92)93)64(104)82-43(20-23-48(72)88)63(103)77-33-51(91)85-28-12-17-46(85)66(106)83-41(16-9-10-26-70)61(101)75-31-50(90)80-45(22-25-53(94)95)65(105)84-55(37(4)87)68(108)109/h6-8,11,13-15,35-37,39-47,54-58,69,86-87,96-98H,5,9-10,12,16-34,70-71,73H2,1-4H3,(H2,72,88)(H,74,99)(H,75,101)(H,76,102)(H,77,103)(H,78,107)(H,79,89)(H,80,90)(H,81,100)(H,82,104)(H,83,106)(H,84,105)(H,92,93)(H,94,95)(H,108,109)/b15-11+/t35-,36-,37+,39-,40+,41-,42-,43-,44-,45-,46-,47+,54-,55-,56-,57-,58+,69+/m0/s1		chebi:24396		pmid	21766871;	;formula	C69H110N16O26
chebi:103513				N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		ULMVXXWMSACXHE-IZZGNVEXSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)C	C27H43N5O6S	InChI=1S/C27H43N5O6S/c1-19-14-32(20(2)17-33)27(34)23-13-22(29-39(35,36)26-16-31(6)18-28-26)10-11-24(23)38-21(3)9-7-8-12-37-25(19)15-30(4)5/h10-11,13,16,18-21,25,29,33H,7-9,12,14-15,17H2,1-6H3/t19-,20+,21+,25-/m1/s1	565.727		chebi:24995		lincs	LSM-14857;	;formula	C27H43N5O6S
chebi:6594				Lycomarasmine B		277.232	YRSDOJQPYZOCMY-ROLXFIACSA-N	NC(=O)CNC(CN[C@@H](CC(O)=O)C(O)=O)C(O)=O	Lycomarasmine B	Lycomarasmine	C9H15N3O7	InChI=1S/C9H15N3O7/c10-6(13)3-12-5(9(18)19)2-11-4(8(16)17)1-7(14)15/h4-5,11-12H,1-3H2,(H2,10,13)(H,14,15)(H,16,17)(H,18,19)/t4-,5?/m0/s1		chebi:22475		cas	7611-43-0;	;kegg	C08496;	;formula	C9H15N3O7
chebi:127320				LSM-38879		InChI=1S/C22H29N3O5/c1-14-21(26)24(2)10-9-16-6-8-19(28-4)20(30-16)13-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16-,19-,20+/m0/s1	415.484	QGQQBUILFZGYME-JKTDJZPLSA-N	C[C@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	C22H29N3O5		chebi:24995		lincs	LSM-38879;	;formula	C22H29N3O5
chebi:104089				4-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]-2-furanyl]benzoic acid methyl ester		IZCMAOLFFOUIRG-UHFFFAOYSA-N	InChI=1S/C21H21NO4/c1-25-21(24)17-9-7-16(8-10-17)20-12-11-18(26-20)13-22-14-19(23)15-5-3-2-4-6-15/h2-12,19,22-23H,13-14H2,1H3	COC(=O)C1=CC=C(C=C1)C2=CC=C(O2)CNCC(C3=CC=CC=C3)O	351.397	C21H21NO4		chebi:36054		lincs	LSM-15447;	;formula	C21H21NO4
chebi:18989				1-acyl-2-oleoyl-sn-glycero-3-phosphocholines		1-acyl-2-oleoyl-sn-glycero-3-phosphocholines		chebi:16110		kegg	C01282
chebi:80448				OPC8-CoA		C39H64N7O18P3S	CC\\C=C/C[C@H]1[C@@H](CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O	1043.94800	InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-/t25-,26-,28+,32+,33+,34?,38+/m0/s1	JZIQDJLBFKTBAK-NGMBVTCHSA-N				kegg	C16327;	;formula	C39H64N7O18P3S
chebi:111380				N-[3-(3,5-dimethyl-1-piperidinyl)propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4-piperidinecarboxamide		InChI=1S/C26H34FN5OS/c1-17-13-18(2)15-31(14-17)10-4-9-28-26(33)19-7-11-32(12-8-19)25-24-23(29-16-30-25)22-20(27)5-3-6-21(22)34-24/h3,5-6,16-19H,4,7-15H2,1-2H3,(H,28,33)	483.647	CC1CC(CN(C1)CCCNC(=O)C2CCN(CC2)C3=NC=NC4=C3SC5=CC=CC(=C54)F)C	C26H34FN5OS	RJDARHZKIIQTHN-UHFFFAOYSA-N				lincs	LSM-22836;	;formula	C26H34FN5OS
chebi:81528				Naltrindole		Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccccc2c1C[C@@]35O	C26H26N2O3	WIYUZYBFCWCCQJ-IFKAHUTRSA-N	InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1	414.49620	NTI				cas	111555-53-4;	;kegg	C18128;	;formula	C26H26N2O3
chebi:126298				1-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(3-pyridinylmethyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-butanone		CCCC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CN=CC=C5	434.532	InChI=1S/C25H30N4O3/c1-3-5-22(31)29-15-25(16-29)14-28(12-17-6-4-9-26-11-17)21(13-30)24-23(25)19-8-7-18(32-2)10-20(19)27-24/h4,6-11,21,27,30H,3,5,12-16H2,1-2H3/t21-/m0/s1	OIZGWIYJEQNSEA-NRFANRHFSA-N	C25H30N4O3				lincs	LSM-37864;	;formula	C25H30N4O3
chebi:125386				5-(1-amino-2-hydroperoxyethyl)benzene-1,3-diol		185.178	C1=C(C=C(C=C1O)O)C(COO)N	SBPFFSJIFJTUEG-UHFFFAOYSA-N	C8H11NO4	InChI=1S/C8H11NO4/c9-8(4-13-12)5-1-6(10)3-7(11)2-5/h1-3,8,10-12H,4,9H2				lincs	LSM-36869;	;formula	C8H11NO4
chebi:120590				2-methyl-5-phenyl-3,5-dihydropyrazolo[1,5-c]quinazoline		C17H15N3	261.322	HSJUAPYEDXQIAX-UHFFFAOYSA-N	CC1=CC2=C3C=CC=CC3=NC(N2N1)C4=CC=CC=C4	InChI=1S/C17H15N3/c1-12-11-16-14-9-5-6-10-15(14)18-17(20(16)19-12)13-7-3-2-4-8-13/h2-11,17,19H,1H3				lincs	LSM-32033;	;formula	C17H15N3
chebi:129633				N-[[(3R,9R,10S)-16-benzamido-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	C35H44N4O6	InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26+,32-/m0/s1	LFSFSXVVLAKPPY-GSDPCRBASA-N	616.748		chebi:24995		lincs	LSM-41184;	;formula	C35H44N4O6
chebi:116956				2-(3-chloro-4-methylphenyl)isoindole-1,3-dione		InChI=1S/C15H10ClNO2/c1-9-6-7-10(8-13(9)16)17-14(18)11-4-2-3-5-12(11)15(17)19/h2-8H,1H3	C15H10ClNO2	CC1=C(C=C(C=C1)N2C(=O)C3=CC=CC=C3C2=O)Cl	QSBKETHUHHJHCB-UHFFFAOYSA-N	271.699		chebi:82851		lincs	LSM-28405;	;formula	C15H10ClNO2
chebi:8270				Pleurostyline		DKCWAFAXQGAJSD-UHFFFAOYSA-N	O=C1C=Cc2ccccc2C2CCNC(=O)CC(NCCCCN12)c1ccccc1	C25H29N3O2	InChI=1S/C25H29N3O2/c29-24-18-22(20-9-2-1-3-10-20)26-15-6-7-17-28-23(14-16-27-24)21-11-5-4-8-19(21)12-13-25(28)30/h1-5,8-13,22-23,26H,6-7,14-18H2,(H,27,29)	403.518	Pleurostyline		chebi:24995		cas	67257-79-8;	;kegg	C10612;	;knapsack	C00002358;	;formula	C25H29N3O2
chebi:61590				[6-O-(2-aminoethylphosphono)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol		NCCOP(O)(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](N)[C@H](O[C@@H]3CO)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP(O)(=O)OCCCCCCS)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	C38H72N2O31P2S	InChI=1S/C38H72N2O31P2S/c39-5-7-62-72(56,57)63-12-16-20(45)23(48)30(55)37(67-16)70-34-26(51)18(43)13(9-41)64-38(34)60-11-15-19(44)22(47)29(54)36(66-15)68-31-14(10-42)65-35(17(40)21(31)46)69-32-27(52)24(49)25(50)28(53)33(32)71-73(58,59)61-6-3-1-2-4-8-74/h13-38,41-55,74H,1-12,39-40H2,(H,56,57)(H,58,59)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26+,27+,28-,29+,30+,31-,32-,33-,34+,35-,36-,37-,38+/m1/s1	1146.98600	[6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol	VBSCDZJTKSNLDU-SCKWAZNNSA-N	[6-O-(2-aminoethylphosphono)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol	[6-O-(2-aminoethylphosphono)-(alpha-D-mannopyranosyl)]-(1->2)-(alpha-D-mannopyranosyl)-(1->6)-(alpha-D-mannopyranosyl)-(1->4)-(2-amino-2-deoxyalpha-D-glucopyranosyl)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol	(1R,2R,3S,4R,5R,6R)-2-({6-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl}oxy)-3,4,5,6-tetrahydroxycyclohexyl 6-sulfanylhexyl hydrogen phosphate				reaxys	10237371;	;formula	C38H72N2O31P2S;	;pmid	15729674	20471845
chebi:131991				lysophosphatidylcholine O-18:0		PC O-18:0_0:0	[C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]	509.701	C26H56NO6P	LPC O-18:0	LPC(O-18:0)		chebi:64590		formula	C26H56NO6P
chebi:108876				1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		470.519	InChI=1S/C24H30N4O6/c1-14-11-28(15(2)12-29)23(30)17-5-4-6-18(22(17)34-21(14)10-25-3)27-24(31)26-16-7-8-19-20(9-16)33-13-32-19/h4-9,14-15,21,25,29H,10-13H2,1-3H3,(H2,26,27,31)/t14-,15+,21+/m0/s1	C24H30N4O6	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CNC)[C@H](C)CO	LUEPMRNQGZCFGP-PDSXEYIOSA-N				lincs	LSM-20275;	;formula	C24H30N4O6
chebi:120478				2-methyl-1,3-bis(phenylmethoxy)benzene		304.383	C21H20O2	CC1=C(C=CC=C1OCC2=CC=CC=C2)OCC3=CC=CC=C3	InChI=1S/C21H20O2/c1-17-20(22-15-18-9-4-2-5-10-18)13-8-14-21(17)23-16-19-11-6-3-7-12-19/h2-14H,15-16H2,1H3	BJSONGFQRAVOPD-UHFFFAOYSA-N		chebi:35618		lincs	LSM-31921;	;formula	C21H20O2
chebi:34566				Benzo[b]fluorene		216.278	InChI=1S/C17H12/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17/h1-9,11H,10H2	HAPOJKSPCGLOOD-UHFFFAOYSA-N	Benzo[b]fluorene	2,3-Benzofluorene	C17H12	C1c2ccccc2-c2cc3ccccc3cc12				cas	243-17-4;	;kegg	C14384;	;formula	C17H12
chebi:74998				Ins-1-P-6-Man-1-2-Ins-1-P-Cer A(2-)		M(IP)2C-A(2-)	Inositol-P-mannose-inositol-P-ceramide A(2-)	O[C@H](C[*])[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)C[*]	C24H41NO24P2R2		chebi:74997		formula	C24H41NO24P2R2
chebi:133830				tensyuic acid D		C(CCC(C(=C)C(O)=O)C(OC)=O)CCC(OC)=O	272.295	InChI=1S/C13H20O6/c1-9(12(15)16)10(13(17)19-3)7-5-4-6-8-11(14)18-2/h10H,1,4-8H2,2-3H3,(H,15,16)	UYOJPIPBTQKANX-UHFFFAOYSA-N	C13H20O6				formula	C13H20O6
chebi:101885				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		ILRMXYQNFGXKSX-RZQQEMMASA-N	496.646	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=NC=CS3	C22H32N4O5S2	InChI=1S/C22H32N4O5S2/c1-15-11-26(13-21-23-8-9-32-21)16(2)14-31-19-10-17(24-33(5,28)29)6-7-18(19)22(27)25(3)12-20(15)30-4/h6-10,15-16,20,24H,11-14H2,1-5H3/t15-,16+,20+/m0/s1		chebi:24995		lincs	LSM-13246;	;formula	C22H32N4O5S2
chebi:116299				1,3-dichloro-7-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile		LFIDGHPVULHBNN-UHFFFAOYSA-N	242.105	C10H9Cl2N3	InChI=1S/C10H9Cl2N3/c1-15-3-2-6-7(4-13)9(11)14-10(12)8(6)5-15/h2-3,5H2,1H3	CN1CCC2=C(C(=NC(=C2C1)Cl)Cl)C#N				lincs	LSM-27754;	;formula	C10H9Cl2N3
chebi:83242				1D-myo-inositol 1,3-biphosphate(4-)		1D-myo-inositol 1,3-biphosphate	336.08610	PUVHMWJJTITUGO-FICORBCRSA-J	InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3+,4+,5+,6-	C6H10O12P2	O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O				formula	C6H10O12P2
chebi:126624				cyclohexyl-[(2S,3R)-1-ethylsulfonyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone		InChI=1S/C21H30N2O4S/c1-2-28(26,27)23-18(13-24)19(16-9-5-3-6-10-16)21(23)14-22(15-21)20(25)17-11-7-4-8-12-17/h3,5-6,9-10,17-19,24H,2,4,7-8,11-15H2,1H3/t18-,19-/m1/s1	C21H30N2O4S	CCS(=O)(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO	GUKKEXQSLJZPKQ-RTBURBONSA-N	406.541				lincs	LSM-38187;	;formula	C21H30N2O4S
chebi:30244				hypofluorite		34.99780	fluoridooxygenate(1-)	FO(-)	InChI=1S/FO/c1-2/q-1	VMUWIFNDNXXSQA-UHFFFAOYSA-N	FO anion	hypofluorite	FO	[O-]F				gmelin	536;	;formula	FO
chebi:106231				N-[[(4R,5R)-8-(4-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		CUOJNPIZUFXRHX-STSQHVNTSA-N	501.597	C25H31N3O6S	InChI=1S/C25H31N3O6S/c1-17-13-28(18(2)15-29)35(31,32)24-10-9-21(20-7-5-19(12-26)6-8-20)11-22(24)34-23(17)14-27(3)25(30)16-33-4/h5-11,17-18,23,29H,13-16H2,1-4H3/t17-,18+,23+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO		chebi:18379		lincs	LSM-17592;	;formula	C25H31N3O6S
chebi:15687		chebi:412	chebi:18770	chebi:11058	chebi:43165		(S)-acetoin		(S)-2-acetoin	C4H8O2	(3S)-3-hydroxybutan-2-one	88.10512	(S)-Acetoin	ROWKJAVDOGWPAT-VKHMYHEASA-N	(S)-2-Acetoin	C[C@H](O)C(C)=O	(S)-acetoin	InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1		chebi:15688		kegg	C01769;	;formula	C4H8O2
chebi:70278				Nitropyrrolin C		368.89800	LIQXVRBBAVQORU-AXTVGJDGSA-N	CC(C)=CCC\\C(C)=C\\CC[C@@](C)(Cl)[C@H](O)Cc1c[nH]c(c1)[N+]([O-])=O	(2R,3R,6E)-3-chloro-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodeca-6,10-dien-2-ol	C19H29ClN2O3	InChI=1S/C19H29ClN2O3/c1-14(2)7-5-8-15(3)9-6-10-19(4,20)17(23)11-16-12-18(21-13-16)22(24)25/h7,9,12-13,17,21,23H,5-6,8,10-11H2,1-4H3/b15-9+/t17-,19-/m1/s1				pmid	21090803;	;formula	C19H29ClN2O3
chebi:37121				guanosine 5'-phosphate		guanosine 5'-phosphates		chebi:24455		formula	
chebi:131822				sulfamate		S([O-])(=O)(=O)N*	95.079	a sulfamate	HNO3SR		chebi:33554		formula	HNO3SR
chebi:24837				inorganic peroxide		inorganic peroxides	inorganic peroxide		chebi:25940		formula	
chebi:126681				4,4,4-trifluoro-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		InChI=1S/C27H35F3N4O4/c1-18-14-34(19(2)17-35)26(37)13-21-12-22(32-25(36)6-9-27(28,29)30)4-5-23(21)38-24(18)16-33(3)15-20-7-10-31-11-8-20/h4-5,7-8,10-12,18-19,24,35H,6,9,13-17H2,1-3H3,(H,32,36)/t18-,19-,24+/m0/s1	536.587	SGONDPMGILSHIM-AXHZCLLHSA-N	C27H35F3N4O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO				lincs	LSM-38244;	;formula	C27H35F3N4O4
chebi:69183				18,19-Epoxy macrolactin A		C24H34O6	InChI=1S/C24H34O6/c1-18-9-8-13-22-23(30-22)16-15-21(27)17-20(26)12-6-2-4-10-19(25)11-5-3-7-14-24(28)29-18/h2-7,10,14-16,18-23,25-27H,8-9,11-13,17H2,1H3/b5-3+,6-2-,10-4+,14-7-,16-15+/t18-,19-,20+,21+,22+,23+/m1/s1	[H][C@]12CCC[C@@H](C)OC(=O)\\C=C/C=C/C[C@H](O)\\C=C\\C=C/C[C@H](O)C[C@@H](O)\\C=C\\[C@]1([H])O2	CZLKSWQTORVBNM-VFDZIYPSSA-N	418.52320		chebi:25106		pmid	22133265;	;formula	C24H34O6
chebi:69541				5,7,2'-trihydroxy-6-methoxyflavone		COc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1O	5,7-dihydroxy-2-(2-hydroxyphenyl)-6-methoxy-4H-chromen-4-one	InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-4-2-3-5-9(8)17/h2-7,17,19-20H,1H3	C16H12O6	VHNWVABJHPRFGC-UHFFFAOYSA-N	300.26290		chebi:25401		reaxys	5447706;	;formula	C16H12O6;	;pmid	21973054
chebi:24324				glutamyl-glutathione		glutamyl-glutathiones		chebi:48030		formula	
chebi:63954				ionomycin		(4R,6S,8S,10Z,12R,14R,16E,18R,19R,20S,21S)-11,19,21-trihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9-oxodocosa-10,16-dienoic acid	[H][C@]1(CC[C@](C)(O1)[C@@]1([H])CC[C@](C)(O1)[C@@H](C)O)C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\\C=C\\C[C@@H](C)C[C@@H](C)C(\\O)=C\\C(=O)[C@@H](C)C[C@@H](C)C[C@H](C)CCC(O)=O	PGHMRUGBZOYCAA-ADZNBVRBSA-N	709.00500	C41H72O9	InChI=1S/C41H72O9/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42/h11,13,24-33,36-37,39,42-43,45,48H,12,14-23H2,1-10H3,(H,46,47)/b13-11+,34-24-/t25-,26-,27+,28-,29-,30+,31+,32-,33+,36+,37-,39-,40+,41+/m1/s1		chebi:27283	chebi:37407	chebi:33823	chebi:26208		cas	56092-81-0;	;patent	US3873693;	;reaxys	3642126;	;formula	C41H72O9;	;pmid	19496091	19079959
chebi:127928				(6S,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		ZSUKBHXIWPHONU-RZUBCFFCSA-N	C22H28N2O4S	InChI=1S/C22H28N2O4S/c1-29(27,28)23-13-19-22(20(15-25)24(19)21(26)14-23)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,13-15H2,1H3/t19-,20+,22-/m1/s1	CS(=O)(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4	416.536				lincs	LSM-39484;	;formula	C22H28N2O4S
chebi:78790				1-alkyl-sn-glycero-3-phospho-L-serine(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@H](O)CO[*])C([O-])=O	C6H12NO8PR	1-O-alkyl-sn-glycero-3-phospho-L-serine		chebi:78880		formula	C6H12NO8PR
chebi:93318				N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methoxy-2-thiophenesulfonamide		GZLGERNROYEIAV-UHFFFAOYSA-N	COC1=C(SC=C1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O	C14H11F6NO4S2	435.365	InChI=1S/C14H11F6NO4S2/c1-25-10-6-7-26-11(10)27(23,24)21-9-4-2-8(3-5-9)12(22,13(15,16)17)14(18,19)20/h2-7,21-22H,1H3		chebi:35358		lincs	LSM-3676;	;formula	C14H11F6NO4S2
chebi:87910				arylmethylammonium		*C[NH3+]	an aryl methylamine	CH5NR	31.057		chebi:65296	chebi:88332		formula	CH5NR
chebi:124362				(2S,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		VHHIAINGBKGYCV-PMAPCBKXSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	InChI=1S/C24H34N4O3/c1-17-13-28(18(2)16-29)24(30)21-12-20(26(3)4)6-7-22(21)31-23(17)15-27(5)14-19-8-10-25-11-9-19/h6-12,17-18,23,29H,13-16H2,1-5H3/t17-,18-,23-/m1/s1	426.553	C24H34N4O3		chebi:23665		lincs	LSM-35804;	;formula	C24H34N4O3
chebi:31698				Indomethacin farnesil		Indometacin farnesil	Infree (TN)	Indomethacin farnesil	C34H40ClNO4				cas	85801-02-1;	;kegg	D01565;	;formula	C34H40ClNO4
chebi:61918				(S)-thalidomide		O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1	L-thalidomide	2-[(3S)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione	UEJJHQNACJXSKW-VIFPVBQESA-N	S-(-)-thalidomide	InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m0/s1	l-thalidomide	C13H10N2O4	258.22950	(-)-thalidomide	(S)-(-)-thalidomide		chebi:74947		cas	841-67-8;	;reaxys	5756816;	;formula	C13H10N2O4
chebi:74790				Pro-Ile		OCYROESYHWUPBP-CIUDSAMLSA-N	PI	InChI=1S/C11H20N2O3/c1-3-7(2)9(11(15)16)13-10(14)8-5-4-6-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1	CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O	prolylisoleucine	L-prolyl-L-isoleucine	N-L-Prolyl-L-isoleucine	228.28810	L-Pro-L-Ile	C11H20N2O3		chebi:46761		cas	51926-51-3;	;reaxys	6403534;	;formula	C11H20N2O3
chebi:74335				1-acyl-2-(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl-sn-glycero-3-phospho-D-myo-inositol(1-)		1-acyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phospho-(1D-myo-inositol)	1-acyl-2-(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-sn-glycero-3-phospho-D-myo-inositol(1-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	C30H45O13PR		chebi:57880		formula	C30H45O13PR
chebi:81477				TRIBOA-glucoside		InChI=1S/C14H17NO10/c16-4-8-9(18)10(19)11(20)13(24-8)25-14-12(21)15(22)6-2-1-5(17)3-7(6)23-14/h1-3,8-11,13-14,16-20,22H,4H2/t8-,9-,10+,11-,13+,14?/m1/s1	C14H17NO10	2,4,7-Trihydroxy-1,4-benzoxazin-3-one-glucoside	OC[C@H]1O[C@@H](OC2Oc3cc(O)ccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O	359.28550	2,4,7-Trihydroxy-2H-1,4-benzoxazin-3(4H)-one-glucoside	YCPMEKOJGFYFJJ-BJPDSMLBSA-N				kegg	C18062;	;formula	C14H17NO10
chebi:103121				N-[(1R,3S,4aS,9aR)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		WARQVQDGSWZACN-VSCJKUSUSA-N	C23H30N2O5	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5CC5	InChI=1S/C23H30N2O5/c26-12-20-23-18(9-16(29-20)10-21(27)24-11-14-3-4-14)17-8-15(5-6-19(17)30-23)25-22(28)7-13-1-2-13/h5-6,8,13-14,16,18,20,23,26H,1-4,7,9-12H2,(H,24,27)(H,25,28)/t16-,18-,20+,23+/m0/s1	414.496				lincs	LSM-14466;	;formula	C23H30N2O5
chebi:5983				Isobatatasin I		COc1cc(OC)c2c(ccc3cc(O)c(OC)cc23)c1	Isobatatasin I	284.307	InChI=1S/C17H16O4/c1-19-12-6-11-5-4-10-7-14(18)15(20-2)9-13(10)17(11)16(8-12)21-3/h4-9,18H,1-3H3	C17H16O4	BQUYXVYTCAIRQJ-UHFFFAOYSA-N		chebi:25962		cas	39499-84-8;	;kegg	C10265;	;knapsack	C00002886;	;formula	C17H16O4
chebi:2705				Anatabine		SOPPBXUYQGUQHE-JTQLQIEISA-N	(-)-Anatabine	160.216	Anatabine	C10H12N2	C1N[C@@H](CC=C1)c1cccnc1	InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2/t10-/m0/s1				cas	581-49-7;	;kegg	C10126;	;knapsack	C00002017;	;formula	C10H12N2
chebi:104465				2-fluoro-N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C	FSOYZNCORKLRQF-QZMQVMSPSA-N	457.539	C25H32FN3O4	InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-12-18(27-24(30)19-8-6-7-9-21(19)26)10-11-20(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17-,23+/m1/s1		chebi:24995		lincs	LSM-15829;	;formula	C25H32FN3O4
chebi:53051				2,4-dinitro-1-thiocyanatobenzene		DNTB	[O-][N+](=O)c1ccc(SC#N)c(c1)[N+]([O-])=O	2,4-Dinitrophenylthiocyanate	2,4-Dinitrothiocyanatobenzene	2,4-Dinitro-rhodanbenzol	2,4-Dinitro-1-thiocyanobenzene	2,4-Dinitrophenyl thiocyanate	C7H3N3O4S	2,4-Dinitrothiocyanobenzene	225.18100	InChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H	2,4-dinitrophenyl thiocyanate	2,4-Dinitrothiocyanatebenzene	XQDQRCRASHAZBA-UHFFFAOYSA-N				beilstein	1983292;	;cas	1594-56-5;	;pmid	22523067	8466279	9146739	3770977	16237079	58832	6225805	3258002;	;formula	C7H3N3O4S;	;reaxys	1983292
chebi:127661				[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(2-thiazolylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-(4-oxanyl)methanone		IAWRNXOODRNTQS-JOCHJYFZSA-N	510.650	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)CC5=NC=CS5)C(=O)C6CCOCC6)CO	C27H34N4O4S	InChI=1S/C27H34N4O4S/c1-34-19-2-3-20-21(14-19)29-25-22(16-32)31(26(33)18-4-11-35-12-5-18)17-27(24(20)25)6-9-30(10-7-27)15-23-28-8-13-36-23/h2-3,8,13-14,18,22,29,32H,4-7,9-12,15-17H2,1H3/t22-/m1/s1				lincs	LSM-39218;	;formula	C27H34N4O4S
chebi:99127				LSM-10506		C24H32N2O5S	460.588	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	UZINPKAPIFGTKL-IEGUWTFLSA-N	InChI=1S/C24H32N2O5S/c1-17-13-26(18(2)15-27)24(28)22-12-8-7-11-21(22)20-10-6-5-9-19(20)16-31-23(17)14-25(3)32(4,29)30/h5-12,17-18,23,27H,13-16H2,1-4H3/t17-,18+,23-/m1/s1				lincs	LSM-10506;	;formula	C24H32N2O5S
chebi:55485				dermatan 6'-sulfate		(C14H21NO14S)n		chebi:35722		kegg	C15558;	;formula	(C14H21NO14S)n
chebi:70755				methyltelluronic acid		C[Te](O)(=O)=O	CH4O3Te	methanetelluronic acid	DPPANEFZFQYGIG-UHFFFAOYSA-N	InChI=1S/CH4O3Te/c1-5(2,3)4/h1H3,(H,2,3,4)	191.64000				pmid	21244361;	;formula	CH4O3Te
chebi:104455				1-(3-fluorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		ACQKEKFFNOLIKU-CEYNDMKZSA-N	InChI=1S/C27H37FN4O4/c1-6-12-32-15-18(2)25(35-5)16-31(4)26(33)23-14-22(10-11-24(23)36-17-19(32)3)30-27(34)29-21-9-7-8-20(28)13-21/h7-11,13-14,18-19,25H,6,12,15-17H2,1-5H3,(H2,29,30,34)/t18-,19+,25-/m0/s1	500.607	C27H37FN4O4	CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C		chebi:24995		lincs	LSM-15819;	;formula	C27H37FN4O4
chebi:91822				N-tert-butyl-2-(4-tert-butyl-N-(2-methoxy-1-oxoethyl)anilino)-2-(3-pyridinyl)acetamide		HHTAADAUSUEJGX-UHFFFAOYSA-N	411.538	InChI=1S/C24H33N3O3/c1-23(2,3)18-10-12-19(13-11-18)27(20(28)16-30-7)21(17-9-8-14-25-15-17)22(29)26-24(4,5)6/h8-15,21H,16H2,1-7H3,(H,26,29)	C24H33N3O3	CC(C)(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)COC				lincs	LSM-1735;	;formula	C24H33N3O3
chebi:89011				TG(18:1(11Z)/16:0/18:2(9Z,12Z))[iso3]		TG(18:1/16:0/18:2)	TAG(18:1/16:0/18:2)	TAG(18:1n7/16:0/18:2n6)	1-Vaccenoyl-2-palmitoyl-3-linoleoyl-glycerol	Triacylglycerol	TAG(52:3)	857.381	(2R)-2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate	C55H100O6	InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h16,19-20,23,25,27,52H,4-15,17-18,21-22,24,26,28-51H2,1-3H3/b19-16-,23-20-,27-25-/t52-/m0/s1	Tracylglycerol(18:1n7/16:0/18:2n6)	Tracylglycerol(18:1/16:0/18:2)	TG(18:1n7/16:0/18:2n6)	Tracylglycerol(18:1w7/16:0/18:2w6)	Tracylglycerol(52:3)	TG(52:3)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O	CKVYPEYQBVKVNX-XFAWJRLMSA-N	TAG(18:1w7/16:0/18:2w6)	TG(18:1w7/16:0/18:2w6)	Triglyceride		chebi:17855		hmdb	HMDB10439;	;pmid	20671299;	;formula	C55H100O6
chebi:74994				Man-1-2-Ins-1-P-Cer C(1-)		MIPC-C(1-)	OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC(=O)C(O)[*])[C@H](O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O	mannose-inositol-P-ceramide C(1-)	C18H31NO18PR2		chebi:64997		formula	C18H31NO18PR2
chebi:7476		chebi:603695		naproxen		COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O	(S)-2-(6-Methoxy-2-naphthyl)propanoic acid	(S)-2-(6-Methoxy-2-naphthyl)propionic acid	230.25920	(+)-Naproxen	Naproxen	(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid	(+)-2-(Methoxy-2-naphthyl)-propionsaeure	InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1	(S)-Naproxen	(+)-(S)-Naproxen	naproxene	naproxenum	C14H14O3	CMWTZPSULFXXJA-VIFPVBQESA-N	(S)-(+)-Naproxen	(+)-2-(6-Methoxy-2-naphthyl)propionic acid	(+)-2-(Methoxy-2-naphthyl)-propionic acid	(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid	naproxen	naproxeno	(S)-(+)-2-(6-Methoxy-2-naphthyl)propionic acid	(+)-(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid		chebi:48851	chebi:25384		wikipedia	Naproxen;	;beilstein	3591067;	;lincs	LSM-5689;	;kegg	D00118;	;hmdb	HMDB01923;	;formula	230.25920	C14H14O3;	;drugbank	DB00788;	;cas	22204-53-1;	;patent	US3904682	US4009197;	;pmid	9784154	18044350	24478225
chebi:93307				6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine		256.092	C1=CC(=C(C=C1Cl)C2=NC(=NC(=N2)N)N)Cl	InChI=1S/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16)	ATCGGEJZONJOCL-UHFFFAOYSA-N	C9H7Cl2N5		chebi:23697		lincs	LSM-3663;	;formula	C9H7Cl2N5
chebi:2415				acetylcaranine		C18H19NO4	313.34780	[H][C@]12[C@@H](CC=C3CCN(Cc4cc5OCOc5cc14)[C@@]23[H])OC(C)=O	Belamarine	(1R,12bS,12cS)-1,2,4,5,12b,12c-hexahydro-7H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridin-1-yl acetate	InChI=1S/C18H19NO4/c1-10(20)23-14-3-2-11-4-5-19-8-12-6-15-16(22-9-21-15)7-13(12)17(14)18(11)19/h2,6-7,14,17-18H,3-5,8-9H2,1H3/t14-,17-,18-/m1/s1	SEWQEQSXDGJDGG-ZTFGCOKTSA-N	Acetylcaranine	1alpha-acetoxy-9,10-methylenedioxygalanth-3(12)-ene		chebi:47622		kegg	C08513;	;formula	C18H19NO4;	;cas	14383-07-4;	;pmid	10846753	6512532;	;knapsack	C00001557;	;reaxys	43484
chebi:38945				sulfotep		Bis(O,O-diethylphosphorothionic) anhydride	O,O,O,O-tetraethyl dithiodiphosphate	CCOP(=S)(OCC)OP(=S)(OCC)OCC	Dithion	O,O,O,O-Tetraethyl dithiopyrophosphate	TEDTP	Dithiophos	Sulfotepp	InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3	Thiodiphosphoric acid, tetraethyl ester	Tetraethyl dithiopyrophosphate	C8H20O5P2S2	TEDP	XIUROWKZWPIAIB-UHFFFAOYSA-N	322.32092				cas	3689-24-5;	;beilstein	1714019;	;kegg	C18691;	;formula	C8H20O5P2S2
chebi:97912				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		LOPBZILAZMWERO-IXGYBEARSA-N	InChI=1S/C30H34N2O6S/c1-21-6-5-9-27(16-21)39(35,36)32-18-25(33)19-37-20-29-28(32)15-14-26(38-29)17-30(34)31-24-12-10-23(11-13-24)22-7-3-2-4-8-22/h2-13,16,25-26,28-29,33H,14-15,17-20H2,1H3,(H,31,34)/t25-,26+,28-,29+/m0/s1	C30H34N2O6S	550.668	CC1=CC(=CC=C1)S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)NC4=CC=C(C=C4)C5=CC=CC=C5)O				lincs	LSM-9291;	;formula	C30H34N2O6S
chebi:130692				3-cyclohexyl-1-[[(2S,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C25H40N4O4	LUEDFXFVYWVEMN-JBYIUTFZSA-N	InChI=1S/C25H40N4O4/c1-17-14-29(18(2)16-30)24(31)20-12-9-13-21(27(3)4)23(20)33-22(17)15-28(5)25(32)26-19-10-7-6-8-11-19/h9,12-13,17-19,22,30H,6-8,10-11,14-16H2,1-5H3,(H,26,32)/t17-,18-,22-/m1/s1	460.610	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO		chebi:23665		lincs	LSM-42241;	;formula	C25H40N4O4
chebi:126934				[(1S,2aS,8bS)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(4-oxanyl)methanone		InChI=1S/C18H24N2O3/c1-19-10-15-17(13-4-2-3-5-14(13)19)16(11-21)20(15)18(22)12-6-8-23-9-7-12/h2-5,12,15-17,21H,6-11H2,1H3/t15-,16-,17+/m1/s1	C18H24N2O3	316.395	QKACYWAOJYTRPY-ZACQAIPSSA-N	CN1C[C@@H]2[C@@H]([C@H](N2C(=O)C3CCOCC3)CO)C4=CC=CC=C41				lincs	LSM-38497;	;formula	C18H24N2O3
chebi:117457				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C25H29N3O5	451.516	MZEYKMYWBLWBBR-XZFMWLAQSA-N	InChI=1S/C25H29N3O5/c29-14-22-25-20(11-18(32-22)12-23(30)27-13-16-5-7-26-8-6-16)19-10-17(3-4-21(19)33-25)28-24(31)9-15-1-2-15/h3-8,10,15,18,20,22,25,29H,1-2,9,11-14H2,(H,27,30)(H,28,31)/t18-,20-,22-,25+/m0/s1	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=NC=C5				lincs	LSM-28906;	;formula	C25H29N3O5
chebi:28048		chebi:21970	chebi:7698		O-phosphonohydroxylamine		InChI=1S/H4NO4P/c1-5-6(2,3)4/h1H2,(H2,2,3,4)	H4NO4P	NOP(O)(O)=O	113.00986	JZTPOMIFAFKKSK-UHFFFAOYSA-N	O-Phosphorylhydroxylamine	O-Phosphonohydroxylamine	O-phosphonohydroxylamine				kegg	C03629;	;formula	H4NO4P
chebi:68992				nantenine		C20H21NO4	Domestine	InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1	(6aS)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[de][1,3]benzodioxolo[5,6-g]quinoline	o-Methyldomesticine	[H][C@@]12Cc3cc4OCOc4cc3-c3c(OC)c(OC)cc(CCN1C)c23	6a-alpha-Aporphine, 1,2-dimethoxy-9,10-(methylenedioxy)-	WSVWKHTVFGTTKJ-AWEZNQCLSA-N	339.38500				cas	2565-01-7;	;pmid	22029392;	;formula	C20H21NO4
chebi:35543				cardanolide		InChI=1S/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16?,17-,18+,19+,20-,22-,23+/m0/s1	344.53074	C23H36O2	cardanolide	AQARKTASOBROAE-OCYOQFCJSA-N	[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C		chebi:26766		formula	C23H36O2
chebi:37580				acetyl chloride		CC(Cl)=O	InChI=1S/C2H3ClO/c1-2(3)4/h1H3	acetic chloride	WETWJCDKMRHUPV-UHFFFAOYSA-N	acetic acid chloride	C2H3ClO	acetyl chloride	CH3COCl	CH3-CO-Cl	78.49732	ethanoyl chloride				cas	75-36-5;	;beilstein	605303;	;gmelin	1611;	;formula	C2H3ClO
chebi:94407				(5S,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		C19H17ClFN3O5S	UIOFUWFRIANQPC-HFIQTRLSSA-N	InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14?,17+/m1/s1	453.874	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@H]4N(C3=O)C(C(S4)(C)C)C(=O)O		chebi:17334		lincs	LSM-5094;	;formula	C19H17ClFN3O5S
chebi:116926				4-[1-(4-fluorophenyl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione		C14H12FN3S2	InChI=1S/C14H12FN3S2/c1-9(10-4-6-11(15)7-5-10)18-13(16-17-14(18)19)12-3-2-8-20-12/h2-9H,1H3,(H,17,19)	CC(C1=CC=C(C=C1)F)N2C(=NNC2=S)C3=CC=CS3	305.396	BONCYRDOUOIJMP-UHFFFAOYSA-N				lincs	LSM-28376;	;formula	C14H12FN3S2
chebi:130379				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		IGDQWSJWXZKUIQ-YZVOILCLSA-N	InChI=1S/C21H34N4O6S/c1-13(2)22-21(28)23-16-7-8-18-17(9-16)20(27)25(15(4)12-26)10-14(3)19(31-18)11-24(5)32(6,29)30/h7-9,13-15,19,26H,10-12H2,1-6H3,(H2,22,23,28)/t14-,15-,19+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	470.585	C21H34N4O6S		chebi:35618		lincs	LSM-41928;	;formula	C21H34N4O6S
chebi:43980		chebi:21758		N-methyl-L-phenylalanine		(S)-2-(N-methylamino)-3-phenylpropionic acid	CN[C@@H](Cc1ccccc1)C(O)=O	N-Me-L-Phe	179.21570	N-Me-Phe	InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1	C10H13NO2	N-METHYLPHENYLALANINE	N-Me-Phe-OH	SCIFESDRCALIIM-VIFPVBQESA-N	N-Me-L-Phe-OH	N-methyl-L-phenylalanine		chebi:21752		pdbechem	MEA;	;reaxys	2096928;	;formula	C10H13NO2;	;pmid	11901210
chebi:59818				meso-doxacurium		InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2/t39-,40+,57-,58+	COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC	1035.22230	GBLRQXKSCRCLBZ-IYQFLEDGSA-N	(1R,2S,1'S,2'R)-doxacurium	(1R,2S,1'S,2'R)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]	C56H78N2O16		chebi:35267		formula	C56H78N2O16
chebi:84218				(4E)-7-methyldec-4-ene		(4E)-7-methyldec-4-ene	InChI=1S/C11H22/c1-4-6-7-8-10-11(3)9-5-2/h7-8,11H,4-6,9-10H2,1-3H3/b8-7+	154.29240	LSQRJOWUMYWNHV-BQYQJAHWSA-N	C11H22	CCC\\C=C\\CC(C)CCC		chebi:32878		pmid	25518943;	;formula	C11H22;	;reaxys	11298337
chebi:32030				potassium bromide		BrK	KBr	potassium bromide	IOLCXVTUBQKXJR-UHFFFAOYSA-M	[K+].[Br-]	Potassium bromide	Br.K	Kaliumbromid	InChI=1S/BrH.K/h1H;/q;+1/p-1	119.00230				cas	7758-02-3;	;kegg	D01731	C13198;	;formula	Br.K	BrK
chebi:79713				3-Ethyl-5alpha-androstane-3alpha,17beta-diol		C21H36O2	CC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C1	320.50930	LLYZBWQKINZAKR-UAMJIQGISA-N	InChI=1S/C21H36O2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)19/h14-18,22-23H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-,21+/m0/s1				kegg	C15198;	;formula	C21H36O2
chebi:104772				(3R,9S,10R)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C25H43N3O4	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C	InChI=1S/C25H43N3O4/c1-18-15-28(19(2)17-29)25(30)22-14-21(27(6)7)11-12-23(22)32-20(3)10-8-9-13-31-24(18)16-26(4)5/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19+,20-,24-/m1/s1	PQNWFIFCFFWMJI-ZBNTXBBCSA-N	449.628		chebi:24995		lincs	LSM-16135;	;formula	C25H43N3O4
chebi:3471				Catheduline E2		JNJVNIAUYUVQJX-VIUWVPTDSA-N	700.732	C[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(COC(=O)c3cccnc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3cccnc3)[C@@H]3C[C@]12OC3(C)C	C38H40N2O11	InChI=1S/C38H40N2O11/c1-22-17-29(47-23(2)41)31(48-24(3)42)37(21-46-33(43)26-13-9-15-39-19-26)32(50-34(44)25-11-7-6-8-12-25)30(28-18-38(22,37)51-36(28,4)5)49-35(45)27-14-10-16-40-20-27/h6-16,19-20,22,28-32H,17-18,21H2,1-5H3/t22-,28+,29+,30-,31+,32+,37+,38+/m1/s1	Catheduline E2				cas	61231-06-9;	;kegg	C09935;	;knapsack	C00001967;	;formula	C38H40N2O11
chebi:125790				LSM-37359		UAWGSLKNHZLEPQ-UMTXDNHDSA-N	C28H34N4O4S	InChI=1S/C28H34N4O4S/c1-21-16-32(22(2)19-33)37(34,35)28-12-11-24(10-9-23-7-5-4-6-8-23)13-26(28)36-27(21)18-31(3)17-25-14-29-20-30-15-25/h4-15,20-22,27,33H,16-19H2,1-3H3/t21-,22+,27-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CN=CN=C4)[C@@H](C)CO	522.661				lincs	LSM-37359;	;formula	C28H34N4O4S
chebi:67313				alpha-nimolactone		7alpha-acetoxy-4,4,8-trimethyl-5alpha-(13alphaMe)-17-oxa-androsta-1,14-dien-3,16-dione	InChI=1S/C23H30O5/c1-13(24)27-18-11-15-20(2,3)17(25)8-9-21(15,4)14-7-10-22(5)16(23(14,18)6)12-19(26)28-22/h8-9,12,14-15,18H,7,10-11H2,1-6H3/t14-,15+,18-,21-,22-,23-/m1/s1	CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)OC(=O)C=C3[C@]12C	AJBUFFHLKFFHRG-BYJJUOQFSA-N	386.48130	C23H30O5	(3bR,4R,5aR,9aR,9bR,11aR)-3b,6,6,9a,11a-pentamethyl-2,7-dioxo-2,3b,4,5,5a,6,7,9a,9b,10,11,11a-dodecahydrophenanthro[2,1-b]furan-4-yl acetate		chebi:37581	chebi:36130	chebi:47622	chebi:51689		pmid	21381696;	;formula	C23H30O5;	;reaxys	5857535
chebi:84407				cleistanthin B		4-O-(beta-D-glucopyranosyl)diphyllin	9-(1,3-benzodioxol-5-yl)-4-(beta-D-glucopyranosyloxy)-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-one	diphyllin beta-D-glucoside	BJGIWVGXMRUMNA-WBYCZGBQSA-N	C27H26O12	InChI=1S/C27H26O12/c1-33-16-6-12-13(7-17(16)34-2)25(39-27-24(31)23(30)22(29)19(8-28)38-27)14-9-35-26(32)21(14)20(12)11-3-4-15-18(5-11)37-10-36-15/h3-7,19,22-24,27-31H,8-10H2,1-2H3/t19-,22-,23+,24-,27+/m1/s1	542.48810	COc1cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3COC(=O)c3c(-c3ccc4OCOc4c3)c2cc1OC	9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1,3-dihydronaphtho[2,3-c]furan-4-yl beta-D-glucopyranoside	Clei B		chebi:84406	chebi:22798		cas	30021-77-3;	;pmid	1452103	14646474	22787347	6471818	22529475	22351983	22701286	21969796	1618959	8962424	25316991	22754257;	;formula	C27H26O12;	;reaxys	4282920
chebi:88630				PI(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))		InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22,24,28,30,39,42-47,50-54H,3-10,12,15,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b13-11-,16-14-,19-17-,24-22-,30-28-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	1-(11Z-Octadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	SSZPKZKUQCKMKS-YDHZRSOTSA-N	PIno(18:1/20:4)	Phosphatidylinositol(18:1n7/20:4n6)	PI(18:1/20:4)	Phosphatidylinositol(18:1/20:4)	PIno(38:5)	PI(38:5)	[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(18:1n7/20:4n6)	885.114	PIno(18:1n7/20:4n6)	C47H81O13P	PIno(18:1w7/20:4w6)	1-Vaccenoyl-2-arachidonoyl-sn-glycero-3-phosphoinositol	PI(18:1w7/20:4w6)	Phosphatidylinositol(38:5)	Phosphatidylinositol(18:1w7/20:4w6)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09832;	;metacyc	Phosphatidylinositols;	;formula	C47H81O13P;	;pmid	20671299
chebi:5582				Gyrocarpine		InChI=1S/C37H40N2O6/c1-38-14-12-24-20-32(42-4)34-21-27(24)28(38)17-23-8-11-31(41-3)33(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)19-30(40)36(43-5)37(35)45-34/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1	VXPVPAHQYCJDTP-URLMMPGGSA-N	C37H40N2O6	Gyrocarpine	608.725	COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(Oc5c(OC)c(O)cc6CCN(C)[C@H](Cc7ccc(Oc1c2)cc7)c56)cc34				cas	102487-16-1;	;kegg	C09458;	;knapsack	C00001863;	;formula	C37H40N2O6
chebi:48958				1,1'-azobis(N,N-dimethylformamide)		N,N,N',N'-tetramethyldiazene-1,2-dicarboxamide	CN(C)C(=O)N=NC(=O)N(C)C	Diamide	3-(N,N-dimethylcarbamoylimido)-1,1-dimethylurea	C6H12N4O2	N,N,N',N'-tetramethylazodicarboxamide	TMAD	172.18524	N,N,N',N'-tetramethylazobisformamide	diazenedicarboxylic acid bis(N,N-dimethylamide)	InChI=1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3	VLSDXINSOMDCBK-UHFFFAOYSA-N	N,N,N',N'-tetramethylazoformamide	azodicarboxylic acid bis-dimethylamide	1,1'-azobis(N,N-dimethylformamide)	tetramethyldiazenedicarboxamide				beilstein	1910409;	;cas	10465-78-8;	;gmelin	913769;	;formula	C6H12N4O2
chebi:115828				1-(3,4-dichlorophenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H30Cl2N4O4	509.426	XHOPKPACQVDKTO-GTQRCTGISA-N	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H30Cl2N4O4/c1-14-11-27-15(2)13-34-21-10-17(5-7-18(21)23(31)30(3)12-22(14)33-4)29-24(32)28-16-6-8-19(25)20(26)9-16/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15+,22+/m1/s1		chebi:24995		lincs	LSM-27285;	;formula	C24H30Cl2N4O4
chebi:60900				6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-oxo tautomer)		1-deoxy-1-(6-methyl-2,4,7-trioxo-1,3,4,7-tetrahydropteridin-8(2H)-yl)-D-ribitol	328.27800	Cc1nc2c([nH]c(=O)[nH]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O	Photolumazine C	QCYVUUAIJUUUPI-BBVRLYRLSA-N	InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20H,2-3H2,1H3,(H2,14,15,21,23)/t5-,6+,8-/m0/s1	C12H16N4O7				cas	17879-89-9;	;reaxys	52634;	;formula	C12H16N4O7
chebi:51787				ATTO 465-2		ATTO 465 free acid	GNBRXTLWLALPKK-UHFFFAOYSA-N	395.79414	3,6-diamino-10-(3-carboxypropyl)acridinium perchlorate	[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(O)=O)c2c1	C17H18ClN3O6	InChI=1S/C17H17N3O2.ClHO4/c18-13-5-3-11-8-12-4-6-14(19)10-16(12)20(15(11)9-13)7-1-2-17(21)22;2-1(3,4)5/h3-6,8-10H,1-2,7H2,(H4,18,19,21,22);(H,2,3,4,5)				formula	C17H18ClN3O6
chebi:27538		chebi:20330	chebi:1801		4-chloroacetophenone		4-chloroacetophenone	4-Chloroacetophenone	InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3	1-(4-chlorophenyl)ethanone	154.594	C8H7ClO	CC(=O)c1ccc(Cl)cc1	BUZYGTVTZYSBCU-UHFFFAOYSA-N		chebi:22187		cas	99-91-2;	;um-bbd_compid	c0417;	;kegg	C06647;	;formula	C8H7ClO
chebi:69559				lobophytumin A		286.45160	C20H30O	CC(CC(=O)C=C(C)C)[C@H]1CCC(C)=CCCC(=C)\\C=C\\1	InChI=1S/C20H30O/c1-15(2)13-20(21)14-18(5)19-11-9-16(3)7-6-8-17(4)10-12-19/h8-9,11,13,18-19H,3,6-7,10,12,14H2,1-2,4-5H3/b11-9+,17-8+/t18?,19-/m1/s1	SBHIRCGPIWGBMU-SILMOEHZSA-N	2-methyl-6-[(1R,2E,7Z)-8-methyl-4-methylidenecyclodeca-2,7-dien-1-yl]hept-2-en-4-one		chebi:51689		reaxys	21975507;	;formula	C20H30O;	;pmid	21954851
chebi:17616		chebi:8819	chebi:12784	chebi:26542		all-trans-retinyl palmitate		CCCCCCCCCCCCCCCC(=O)OC\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C	Retinol palmitate	all-trans-Retinyl palmitate	VYGQUTWHTHXGQB-FFHKNEKCSA-N	524.86040	InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+	C36H60O2	(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate	Vitamin A palmitate	all-trans-retinyl hexadecanoate	Retinyl palmitate		chebi:15040		kegg	D00164	C02588;	;hmdb	HMDB03648;	;formula	C36H60O2;	;lipid_maps_instance	LMPR01090013;	;cas	79-81-2;	;reaxys	1917366;	;pmid	23290361	23651513	23945125	24657715	24998947
chebi:73281				(2S)-versicolorone(1-)		HORUZDQRRJSTED-SECBINFHSA-M	385.34420	CC(=O)CC[C@H](CO)c1c([O-])cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O	4,5,7-trihydroxy-3-[(2S)-1-hydroxy-5-oxohexan-2-yl]-9,10-dioxo-9,10-dihydroanthracen-2-olate	InChI=1S/C20H18O8/c1-8(22)2-3-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/p-1/t9-/m1/s1	C20H17O8	(2S)-versicolorone				formula	C20H17O8
chebi:118103				1-(4-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]urea		C1C[C@H]([C@@H](O[C@H]1CC(=O)N2CCOCC2)CO)NC(=O)NC3=CC=C(C=C3)F	SFXBWBNLRUAJJR-ZACQAIPSSA-N	C19H26FN3O5	InChI=1S/C19H26FN3O5/c20-13-1-3-14(4-2-13)21-19(26)22-16-6-5-15(28-17(16)12-24)11-18(25)23-7-9-27-10-8-23/h1-4,15-17,24H,5-12H2,(H2,21,22,26)/t15-,16-,17+/m1/s1	395.426				lincs	LSM-29552;	;formula	C19H26FN3O5
chebi:68532				2-palmitoyl-1-cis-vaccenoyl-3-alpha-D-glucosyl-sn-glycerol		2-Opalmitoyl-1-O-cis-vaccenoyl-3-alpha-D-glucosyl-sn-glycerol	(2S)-3-(alpha-D-glucopyranosyloxy)-2-(hexadecanoyloxy)propyl (11Z)-octadec-11-enoate	757.08930	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCCCC\\C=C/CCCCCC	Glc-DAG-s1	C43H80O10	InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13,15,36-37,40-44,47-49H,3-12,14,16-35H2,1-2H3/b15-13-/t36-,37-,40-,41+,42-,43+/m1/s1	ZRLBVFCUWBATSB-HBHGLPGMSA-N		chebi:67149		pmid	21892173;	;formula	C43H80O10
chebi:38412				2,4-dichloromuconate(2-)		InChI=1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2	FHXOPKKNGKBBKG-UHFFFAOYSA-L	C6H2Cl2O4	2,4-dichlorohexa-2,4-dienedioate	2,4-dichloromuconate	208.98308	[H]C(C([O-])=O)=C(Cl)C([H])=C(Cl)C([O-])=O		chebi:38424		formula	C6H2Cl2O4
chebi:68609				eritoran		BPSMYQFMCXXNPC-MFCPCZTFSA-N	CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP(O)(O)=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)OP(O)(O)=O	3-O-decyl-2-deoxy-6-O-{2-deoxy-3-O-[(3R)-3-methoxydecyl]-6-O-methyl-2-[(11E)-octadec-11-enoylamino]-4-O-phosphonato-beta-D-glucopyranosyl}-2-[(3-oxotetradecanoyl)amino]-1-O-phosphono-alpha-D-glucopyranose	1313.65620	C66H126N2O19P2	InChI=1S/C66H126N2O19P2/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78)/b26-25-/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1		chebi:25051		wikipedia	Eritoran;	;pmid	21221186	21382909;	;formula	C66H126N2O19P2;	;reaxys	9470515
chebi:27409		chebi:25162	chebi:6685		manniflavanone		Manniflavanone	C30H22O13	(2R,2'R,3S,3'R)-2,2'-bis(3,4-dihydroxyphenyl)-3',5,5',7,7'-pentahydroxy-2,2',3,3'-tetrahydro-4H,4'H-3,8'-bichromene-4,4'-dione	O[C@@H]1[C@H](Oc2c([C@H]3[C@@H](Oc4cc(O)cc(O)c4C3=O)c3ccc(O)c(O)c3)c(O)cc(O)c2C1=O)c1ccc(O)c(O)c1	590.48790	UKRJEVDCOVVSAB-ZLPBPMGLSA-N	InChI=1S/C30H22O13/c31-12-7-17(36)21-20(8-12)42-28(10-1-3-13(32)15(34)5-10)24(25(21)39)22-18(37)9-19(38)23-26(40)27(41)29(43-30(22)23)11-2-4-14(33)16(35)6-11/h1-9,24,27-29,31-38,41H/t24-,27+,28+,29-/m1/s1		chebi:48039		kegg	C09763;	;formula	C30H22O13;	;lipid_maps_instance	LMPK12040007;	;cas	73428-17-8;	;reaxys	22670112;	;knapsack	C00000978;	;pmid	22250972	11014283	19634326
chebi:90303				triacylglycerol 53:8		C56H92O6	TAG(53:8)	C(C(OC(*)=O)COC(=O)*)OC(=O)*	triacylglycerol(53:8)	861.3261	TG(53:8)		chebi:17855		formula	C56H92O6
chebi:7768				Olivanic acid		C[C@H](O)[C@H]1[C@H]2CC(S[*])=C(N2C1=O)C(O)=O	Olivanic acid	C9H10NO4SR				kegg	C06663;	;formula	C9H10NO4SR
chebi:59025				N-methylpyrazole		1-methyl-1H-pyrazole	Cn1cccn1	C4H6N2	1-Methyl-1H-pyrazole	1-methylpyrazole	UQFQONCQIQEYPJ-UHFFFAOYSA-N	InChI=1S/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3	82.10380				beilstein	105207;	;formula	C4H6N2;	;gmelin	600948;	;cas	930-36-9;	;pmid	23587837;	;reaxys	105207
chebi:129118				2-(dimethylamino)-N-[[(2S,3S,4S)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylacetamide		397.534	KFSCSKZDNNPRDI-LMMKCTJWSA-N	C19H31N3O4S	CC(C)N(C[C@@H]1[C@@H]([C@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)CN(C)C	InChI=1S/C19H31N3O4S/c1-14(2)21(18(24)12-20(3)4)11-16-19(15-9-7-6-8-10-15)17(13-23)22(16)27(5,25)26/h6-10,14,16-17,19,23H,11-13H2,1-5H3/t16-,17-,19+/m1/s1				lincs	LSM-40669;	;formula	C19H31N3O4S
chebi:128514				1-[[(2S,3S)-8-(benzenesulfonamido)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C29H33FN4O6S	InChI=1S/C29H33FN4O6S/c1-19-16-34(20(2)18-35)28(36)25-15-23(32-41(38,39)24-7-5-4-6-8-24)13-14-26(25)40-27(19)17-33(3)29(37)31-22-11-9-21(30)10-12-22/h4-15,19-20,27,32,35H,16-18H2,1-3H3,(H,31,37)/t19-,20-,27+/m0/s1	JVHWMDYUDFIPKY-OWOAZTCBSA-N	584.661	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO		chebi:35358		lincs	LSM-40068;	;formula	C29H33FN4O6S
chebi:108548				3-amino-N-(2-fluorophenyl)-6-(phenylmethyl)-4-(trifluoromethyl)-2-thieno[2,3-b]pyridinecarboxamide		BLZICZKXDZKEKR-UHFFFAOYSA-N	C22H15F4N3OS	InChI=1S/C22H15F4N3OS/c23-15-8-4-5-9-16(15)29-20(30)19-18(27)17-14(22(24,25)26)11-13(28-21(17)31-19)10-12-6-2-1-3-7-12/h1-9,11H,10,27H2,(H,29,30)	445.435	C1=CC=C(C=C1)CC2=NC3=C(C(=C2)C(F)(F)F)C(=C(S3)C(=O)NC4=CC=CC=C4F)N				lincs	LSM-19922;	;formula	C22H15F4N3OS
chebi:36271				hydrogentungstate		QGUPUDUDXSOSNF-UHFFFAOYSA-M	[WO3(OH)](-)	248.84554	HO4W	hydroxidodioxidotungstate(1-)	InChI=1S/H2O.3O.W/h1H2;;;;/q;;;-1;+1/p-1	hydrogen(tetraoxidotungstate)(1-)	HWO4(-)	[H]O[W]([O-])(=O)=O				gmelin	26402;	;formula	HO4W
chebi:95115				4-hydroxy-4-methyl-2-oxanone		InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3	JYVXNLLUYHCIIH-UHFFFAOYSA-N	CC1(CCOC(=O)C1)O	130.142	C6H10O3		chebi:18946		lincs	LSM-6380;	;formula	C6H10O3
chebi:17950		chebi:12363	chebi:29088	chebi:14498	chebi:10392	chebi:22791	chebi:12941	chebi:12358	chebi:25006	chebi:20965		beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphingosine		Gal-beta1->4Glc-beta1->1'Cer	beta-lactosylceramide	(Gal)1 (Glc)1 (Cer)1	N-lignoceroyl-1-sphingosyl lactoside	beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide	Galbeta1-4Glcbeta-Cer	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 4-O-beta-D-galactopyranosyl-beta-D-glucopyranoside	N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	beta-D-galactosyl-1,4-beta-D-glucosylceramide	lactosylceramides	Lactosyl-N-acylsphingosine	D-Galactosyl-1,4-beta-D-glucosylceramide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	LacCer	beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphing-4-enine	C31H56NO13R	beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-Cer	beta-D-Galp-(1->4)-beta-D-Glc-(1<->)-Cer	Lactosylceramide	beta-D-galactosyl-1,4-beta-D-glucosylceramides	650.77520	beta-D-Galactosyl-1,4-beta-D-glucosylceramide	beta-D-galactosyl-(1->4)-beta-D-glucosylceramides		chebi:79208	chebi:63415		metacyc	Lactosyl-Ceramides;	;kegg	C01290	G00092;	;pmid	16341241	19015977	3392043	19852959	3112159	10685614	27242221	14631106	17986153	21167756	1551920	20574042	2026613	15918012	10320813	18041581	15546874	11946769	9593693	2960671	21376640	3759974	16631151	19721395	21687659;	;formula	C31H56NO13R;	;lipid_maps_instance	LMSP0501AB00
chebi:115699				2-(2-phenylanilino)-N-(phenylmethyl)acetamide		InChI=1S/C21H20N2O/c24-21(23-15-17-9-3-1-4-10-17)16-22-20-14-8-7-13-19(20)18-11-5-2-6-12-18/h1-14,22H,15-16H2,(H,23,24)	C21H20N2O	316.397	C1=CC=C(C=C1)CNC(=O)CNC2=CC=CC=C2C3=CC=CC=C3	AXXFFGSCUWRDJL-UHFFFAOYSA-N				lincs	LSM-27156;	;formula	C21H20N2O
chebi:127219				(1S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		JPYBKCSNKBZYII-RUZDIDTESA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)NC5=CC=C(C=C5)F)C(=O)C6=CC=C(C=C6)F)CO	C30H28F2N4O4	InChI=1S/C30H28F2N4O4/c1-34-24-13-22(40-2)11-12-23(24)26-27(34)25(14-37)36(28(38)18-3-5-19(31)6-4-18)17-30(26)15-35(16-30)29(39)33-21-9-7-20(32)8-10-21/h3-13,25,37H,14-17H2,1-2H3,(H,33,39)/t25-/m1/s1	546.566				lincs	LSM-38779;	;formula	C30H28F2N4O4
chebi:28274		chebi:27204	chebi:21616	chebi:9874		undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine		C86H143N7O21P2	N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenol	Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine	undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine		chebi:27194		kegg	C05888;	;formula	C86H143N7O21P2
chebi:81079				Dicentrine		COc1cc2C[C@@H]3N(C)CCc4cc5OCOc5c(-c2cc1OC)c34	C20H21NO4	InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1	YJWBWQWUHVXPNC-AWEZNQCLSA-N	339.38500				cas	517-66-8;	;kegg	C17426;	;formula	C20H21NO4
chebi:73437				Asp-Phe-Asp-Gln		InChI=1S/C22H29N5O10/c23-12(9-17(29)30)19(33)26-14(8-11-4-2-1-3-5-11)20(34)27-15(10-18(31)32)21(35)25-13(22(36)37)6-7-16(24)28/h1-5,12-15H,6-10,23H2,(H2,24,28)(H,25,35)(H,26,33)(H,27,34)(H,29,30)(H,31,32)(H,36,37)/t12-,13-,14-,15-/m0/s1	D-F-D-Q	L-alpha-aspartyl-L-phenylalanyl-L-alpha-aspartyl-L-glutamine	N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O	APXVSPGLYXFFSD-AJNGGQMLSA-N	C22H29N5O10	L-Asp-L-Phe-L-Asp-L-Gln	523.49320	DFDQ		chebi:48030		formula	C22H29N5O10
chebi:80053				Nostocyclopeptide A1		CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)\\N=C\\[C@H](CC(C)C)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)NC1=O	756.88870	InChI=1S/C37H56N8O9/c1-6-22(5)32-36(53)43-28(19-46)37(54)45-18-21(4)14-29(45)35(52)41-24(13-20(2)3)16-39-27(15-23-7-9-25(47)10-8-23)33(50)40-17-31(49)42-26(34(51)44-32)11-12-30(38)48/h7-10,16,20-22,24,26-29,32,46-47H,6,11-15,17-19H2,1-5H3,(H2,38,48)(H,40,50)(H,41,52)(H,42,49)(H,43,53)(H,44,51)/b39-16+/t21-,22-,24-,26+,27-,28-,29-,32-/m0/s1	C37H56N8O9	TZHROWIOAVYSMP-DOPKCXIESA-N		chebi:23449		kegg	C15723;	;formula	C37H56N8O9
chebi:71106				N-(2-hydroxyhenicosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		1-O-beta-D-glucosyl-N-(2-hydroxyhenicosanoyl)-15-methylhexadecasphing-4-enine	N-(2-hydroxyheneicosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine	UEPLVDQQWMQLTP-ZJIUDLAFSA-N	CCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	InChI=1S/C44H85NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-26-29-32-38(48)43(52)45-36(34-53-44-42(51)41(50)40(49)39(33-46)54-44)37(47)31-28-25-22-20-17-18-21-24-27-30-35(2)3/h28,31,35-42,44,46-51H,4-27,29-30,32-34H2,1-3H3,(H,45,52)/b31-28+/t36-,37+,38?,39+,40+,41-,42+,44+/m0/s1	772.14700	C44H85NO9	1-O-beta-D-glucosyl-N-(2-hydroxyheneicosanoyl)-15-methylhexadecasphing-4-enine		chebi:70815		formula	C44H85NO9
chebi:115212				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		JAZMVIWKDLKWHZ-RNHFSVANSA-N	InChI=1S/C27H38N4O4/c1-6-7-26(32)29-22-8-9-23-24(14-22)35-18-20(3)31(16-21-10-12-28-13-11-21)15-19(2)25(34-5)17-30(4)27(23)33/h8-14,19-20,25H,6-7,15-18H2,1-5H3,(H,29,32)/t19-,20+,25+/m1/s1	C27H38N4O4	482.616	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CC=NC=C3)C)OC)C		chebi:24995		lincs	LSM-26671;	;formula	C27H38N4O4
chebi:128155				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		KRCYYDXJFSFYMC-ISTJGCCRSA-N	C33H42N4O4	InChI=1S/C33H42N4O4/c1-22(2)34-33(40)35-28-15-16-30-29(17-28)32(39)37(24(4)21-38)18-23(3)31(41-30)20-36(5)19-25-11-13-27(14-12-25)26-9-7-6-8-10-26/h6-17,22-24,31,38H,18-21H2,1-5H3,(H2,34,35,40)/t23-,24-,31+/m0/s1	558.712	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO				lincs	LSM-39710;	;formula	C33H42N4O4
chebi:15432		chebi:14554	chebi:10794	chebi:25110	chebi:14555	chebi:6639		magnesium protoporphyrin 13-monomethyl ester		598.97402	[7,12-diethenyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-2-propanoato]magnesium(II)	C35H34MgN4O4	InChI=1S/C35H35N4O4.Mg/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26;/h8-9,14-17H,1-2,10-13H2,3-7H3,(H2-,36,37,38,39,40,41);/q-1;+2/p-1/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-;	Magnesium-protoporphyrin IX 13-monomethyl ester	COC(=O)CCc1c(C)c2=CC3=[N]4C(=Cc5c(C=C)c(C)c6C=C7C(C)=C(CCC(O)=O)C8=[N]7[Mg]4(n56)n2c1=C8)C(C)=C3C=C	Mg-Protoporphyrin IX 13-monomethyl ester	Magnesium protoporphyrin monomethyl ester	Magnesium protoporphyrin IX 13-methyl ester	JHTBRMHXRULRGV-NCCDZXNNSA-M		chebi:36244	chebi:25248		kegg	C04536;	;knapsack	C00007372;	;formula	C35H34MgN4O4
chebi:133462				Firefly sulfoluciferin		C=12C(=CC(=CC1)OS(=O)(=O)O)SC(=N2)C3=NC(CS3)C(=O)O	LPKFAQWRYNJJRB-UHFFFAOYSA-N	InChI=1S/C11H8N2O6S3/c14-11(15)7-4-20-9(13-7)10-12-6-2-1-5(3-8(6)21-10)19-22(16,17)18/h1-3,7H,4H2,(H,14,15)(H,16,17,18)	360.390	C11H8N2O6S3				pmid	27227579;	;formula	C11H8N2O6S3
chebi:53299				poly[2-(acetoacetoxy)ethyl methacrylate] macromolecule		poly[2-(acetoacetoxy) ethyl methacrylate]	poly(1-{[2-(acetoacetyloxy)ethoxy]carbonyl}-1-methylethylene)	poly[2-(acetoacetoxy)ethyl methacrylate]	poly-aaem	poly(aaem)	PAEMA	PAAEM	poly(2-(acetoacetoxy)ethyl methacrylate)	(C10H14O5)n	poly(acetoacetoxyethyl methacrylate)				formula	(C10H14O5)n
chebi:70633				3-hydroxy-5-methoxybiphenyl		MFGGGJCBWVBPEO-UHFFFAOYSA-N	3-methoxy-5-phenylphenol	C13H12O2	InChI=1S/C13H12O2/c1-15-13-8-11(7-12(14)9-13)10-5-3-2-4-6-10/h2-9,14H,1H3	COc1cc(O)cc(c1)-c1ccccc1	200.23320				formula	C13H12O2
chebi:87244				lipid IVB		C84H160N2O24P2	CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC	InChI=1S/C84H160N2O24P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-74(93)104-69(58-53-48-43-38-30-25-20-15-10-5)63-73(92)86-77-81(107-75(94)61-67(89)56-51-46-41-36-28-23-18-13-8-3)79(96)71(106-84(77)110-112(100,101)102)65-103-83-78(85-72(91)60-66(88)55-50-45-40-35-27-22-17-12-7-2)82(80(70(64-87)105-83)109-111(97,98)99)108-76(95)62-68(90)57-52-47-42-37-29-24-19-14-9-4/h66-71,77-84,87-90,96H,6-65H2,1-5H3,(H,85,91)(H,86,92)(H2,97,98,99)(H2,100,101,102)/t66-,67-,68-,69-,70-,71-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1	AAVXLHPJFCDXQA-HWRCWJQOSA-N	1644.11570		chebi:25051		metacyc	CPD0-1281;	;formula	C84H160N2O24P2
chebi:38248				scillarenin		[H][C@@]1(CC[C@]2(O)[C@]3([H])CCC4=C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)c1ccc(=O)oc1	OVUOVMIMOCJILI-KFZANIOBSA-N	Cardiogenin	C24H32O4	Scillarenin A	384.50848	beta-Scillarenin	InChI=1S/C24H32O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,13-14,17-20,25,27H,4-5,7-12H2,1-2H3/t17-,18+,19-,20+,22-,23+,24-/m0/s1	3beta,14-dihydroxybufa-4,20,22-trienolide		chebi:36836		cas	465-22-5;	;formula	C24H32O4
chebi:127197				(2R,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		QJCPDZQSNHMPQE-AFKLWXAFSA-N	InChI=1S/C31H39N3O3/c1-22-18-34(23(2)21-35)31(36)27-12-9-13-28(32(3)4)30(27)37-29(22)20-33(5)19-24-14-16-26(17-15-24)25-10-7-6-8-11-25/h6-17,22-23,29,35H,18-21H2,1-5H3/t22-,23+,29+/m1/s1	C31H39N3O3	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	501.661				lincs	LSM-38757;	;formula	C31H39N3O3
chebi:9403				Tarennoside		Tarennoside	OC[C@H]1O[C@@H](O[C@@H]2OC=C(C=O)[C@H]3CC=C(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O	358.341	InChI=1S/C16H22O9/c17-3-7-1-2-9-8(4-18)6-23-15(11(7)9)25-16-14(22)13(21)12(20)10(5-19)24-16/h1,4,6,9-17,19-22H,2-3,5H2/t9-,10-,11-,12-,13+,14-,15+,16+/m1/s1	C16H22O9	CSSBAEZXGJABKW-SWZHBTMOSA-N				kegg	C11654;	;knapsack	C00010709;	;formula	C16H22O9
chebi:107374				2-(4-chlorophenoxy)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)acetamide		379.797	InChI=1S/C20H14ClN3O3/c21-14-1-4-16(5-2-14)26-12-19(25)23-15-3-6-18-17(11-15)24-20(27-18)13-7-9-22-10-8-13/h1-11H,12H2,(H,23,25)	C1=CC(=CC=C1OCC(=O)NC2=CC3=C(C=C2)OC(=N3)C4=CC=NC=C4)Cl	C20H14ClN3O3	ZFVQEFNMMHFWNK-UHFFFAOYSA-N				lincs	LSM-18728;	;formula	C20H14ClN3O3
chebi:29993				L-aspartate(2-)		C4H5NO4	L-aspartate	L-aspartic acid dianion	CKLJMWTZIZZHCS-REOHCLBHSA-L	(2S)-2-aminosuccinate	L-aspartate(2-)	(2S)-2-aminobutanedioate	N[C@@H](CC([O-])=O)C([O-])=O	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1	131.08684		chebi:59814	chebi:29995		beilstein	4133557;	;gmelin	327367;	;reaxys	4133557;	;formula	C4H5NO4
chebi:7482				Narcotoline		Narcotoline	InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/t16-,18+/m1/s1	C21H21NO7	COc1ccc2[C@H](OC(=O)c2c1OC)C1N(C)CCc2cc3OCOc3c(O)c12	LMGZCSKYOKDBES-AEFFLSMTSA-N	399.395				cas	521-40-4;	;kegg	C09593;	;knapsack	C00001892;	;formula	C21H21NO7
chebi:69270				Inflatin A		[H][C@@]12CC[C@@]3([H])[C@]4(C)CO[C@@H](O[C@]4([H])CC[C@]3(C)[C@]11CC[C@](O)(CO)[C@]([H])(C2)C1)c1ccc(O)cc1	442.58760	QXXWIRGFTIMWGL-WXAIGJAWSA-N	InChI=1S/C27H38O5/c1-24-16-31-23(17-3-6-20(29)7-4-17)32-22(24)9-10-25(2)21(24)8-5-18-13-19-14-26(18,25)11-12-27(19,30)15-28/h3-4,6-7,18-19,21-23,28-30H,5,8-16H2,1-2H3/t18-,19+,21-,22+,23-,24-,25-,26-,27-/m0/s1	(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-(Hydroxymethyl)-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.0[1,14].0[2,11].0[5,10]]icosan-17-ol	C27H38O5				pmid	21812410;	;formula	C27H38O5
chebi:2521				Ailanthinone		Ailanthinone	C25H34O9	CCC(C)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@@]22[C@H]3[C@@]3(C)[C@H](O)C(=O)C=C(C)[C@@H]3C[C@H]2OC1=O	GCIFFNDSOLTCAI-FPUKFSPFSA-N	InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3/t10?,12-,13+,15-,16-,17-,18-,19-,22-,23-,24+,25+/m1/s1	478.533				cas	53683-73-1;	;kegg	C08746;	;knapsack	C00003696;	;formula	C25H34O9
chebi:103830				2-[(1S,3R,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	QPCDPRLGXJQWSH-MECTWPEFSA-N	InChI=1S/C29H30FN3O6/c1-37-24-9-5-2-6-17(24)15-31-27(35)14-19-13-21-20-12-18(10-11-25(20)39-28(21)26(16-34)38-19)32-29(36)33-23-8-4-3-7-22(23)30/h2-12,19,21,26,28,34H,13-16H2,1H3,(H,31,35)(H2,32,33,36)/t19-,21-,26+,28+/m1/s1	C29H30FN3O6	535.565				lincs	LSM-15174;	;formula	C29H30FN3O6
chebi:75482				Ins-1-P-Cer-A 46:0(1-)		O[C@H](C[*])[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C[*]	C52H103NO11P	inositol-P-ceramide A 46:0(1-)	949.34812	IPC-A 46:0(1-)		chebi:74503		formula	C52H103NO11P
chebi:64200				carmoxirole		C24H26N2O2	InChI=1S/C24H26N2O2/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28)	3-(4-(3,6-Dihydro-4-phenyl-1(2H)-pyridyl)butyl)indole-5-carboxylic acid	OC(=O)c1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1	3-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)butyl]-1H-indole-5-carboxylic acid	AFSOIHMEOKEZJF-UHFFFAOYSA-N	374.47540	carmoxirol	carmoxirole	carmoxirolum		chebi:38610		lincs	LSM-3850;	;formula	C24H26N2O2;	;cas	98323-83-2;	;patent	US5256673	EP0548635	DE3342632;	;pmid	1682817	7902890	1356782	22051191	8097997	9825185	1352381	12106810	7757314	15109678	10099036	1356783;	;reaxys	5772553
chebi:117241				3-(2-furanyl)-2-propenoic acid (3-formylphenyl) ester		242.227	C14H10O4	C1=CC(=CC(=C1)OC(=O)C=CC2=CC=CO2)C=O	InChI=1S/C14H10O4/c15-10-11-3-1-4-13(9-11)18-14(16)7-6-12-5-2-8-17-12/h1-10H	YPZQOGXDABJTKM-UHFFFAOYSA-N		chebi:36054		lincs	LSM-28690;	;formula	C14H10O4
chebi:106696				N-[(4R,7S,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C28H38FN3O4	InChI=1S/C28H38FN3O4/c1-6-9-27(33)30-22-12-13-25-23(14-22)28(34)31(4)17-26(35-5)19(2)15-32(20(3)18-36-25)16-21-10-7-8-11-24(21)29/h7-8,10-14,19-20,26H,6,9,15-18H2,1-5H3,(H,30,33)/t19-,20+,26+/m0/s1	499.618	UBWMIYXJQVYFAA-OUDXUNEISA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C		chebi:24995		lincs	LSM-18054;	;formula	C28H38FN3O4
chebi:27581		chebi:20790	chebi:70985	chebi:2265		7-hydroxy-6-methyl-8-(1-D-ribityl)lumazine		328.27800	Cc1nc2c(nc(=O)[nH]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1O	1-deoxy-1-(3,4-dihydro-7-hydroxy-6-methyl-2,4-dioxo-8(2H)-pteridinyl)-D-Ribitol	7-Hydroxy-6-methyl-8-ribityl lumazine	C12H18N4O7	InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20,22H,2-3H2,1H3,(H,15,21,23)/t5-,6+,8-/m0/s1	RL-6-Me-7-OH	COXMGTTXHPRZBO-BBVRLYRLSA-N	Masuda's compound V	7-hydroxy-6-methyl-8-D-ribityllumazine	1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol				pdbechem	1VY;	;kegg	C05995;	;formula	328.27800	C12H18N4O7;	;cas	2184-54-5;	;pmid	24101382	23051753;	;reaxys	899260
chebi:116812				N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-2-thiophenecarboxamide		InChI=1S/C13H11N5OS/c14-12-16-13(15-11(19)10-7-4-8-20-10)17-18(12)9-5-2-1-3-6-9/h1-8H,(H3,14,15,16,17,19)	285.326	C13H11N5OS	ZMKAVYADZYBOFM-UHFFFAOYSA-N	C1=CC=C(C=C1)N2C(=NC(=N2)NC(=O)C3=CC=CS3)N				lincs	LSM-28263;	;formula	C13H11N5OS
chebi:119677				1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		C28H36N4O4	492.611	FGDWBZCHFJENJN-BKSPAHHJSA-N	CCCNC(=O)N(C)C[C@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CCC3=CC=CC=C3)[C@H](C)CO)C	InChI=1S/C28H36N4O4/c1-5-14-29-28(35)31(4)18-25-20(2)17-32(21(3)19-33)27(34)24-15-23(16-30-26(24)36-25)13-9-12-22-10-7-6-8-11-22/h6-8,10-11,15-16,20-21,25,33H,5,12,14,17-19H2,1-4H3,(H,29,35)/t20-,21+,25-/m0/s1		chebi:35618		lincs	LSM-31122;	;formula	C28H36N4O4
chebi:50233		chebi:161	chebi:50227		(+)-isodihydrocarveol		(1S,2S,5R)-5-isopropenyl-2-methylcyclohexanol	C[C@H]1CC[C@H](C[C@@H]1O)C(C)=C	(1S,2S,4R)-p-menth-8-en-2-ol	154.24932	C10H18O	(1S,2S,4R)-isodihydrocarveol	KRCZYMFUWVJCLI-AEJSXWLSSA-N	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1	(1S,2S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol	(1S,2S,4R)-Iso-dihydrocarveol		chebi:50215		beilstein	2553476;	;kegg	C11399;	;reaxys	2553476;	;formula	154.24932	C10H18O;	;lipid_maps_instance	LMPR0102090034
chebi:60384				N-(2,3-dihydroxyhexacosanoyl)-(4S)-hydroxysphinganine		ceramide-4 (C26)	(2S,3S)-2,3-dihydroxy-N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]hexacosanamide	InChI=1S/C44H89NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(48)43(50)44(51)45-39(38-46)42(49)40(47)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-43,46-50H,3-38H2,1-2H3,(H,45,51)/t39-,40+,41+,42-,43-/m0/s1	cer4_26	Ceramide D (C26)	Cer(t18:0/26:0(2,3-OH))	IMHKEXOLDHXQAG-SUUDYLNVSA-N	C44H89NO6	728.18060	N-(2,3-dihydroxyhexacosanoyl)-(4S)-hydroxysphinganine	CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	N-(2,3-dihydroxyhexacosanoyl)-phytoceramide		chebi:31998		pmid	9368039;	;formula	C44H89NO6
chebi:66489				6-O-Nicotinoyl-7-O-acetylscutebarbatine G, (rel)		[H][C@]12CCC=C(C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@]1(C)O[C@@]3(COC(=O)C3)C[C@H](OC(=O)c3cccnc3)[C@]21C	618.67350	InChI=1S/C34H38N2O9/c1-20-9-6-12-24-31(20,3)27(44-30(40)23-11-8-14-36-18-23)28(42-21(2)37)33(5)32(24,4)25(15-34(45-33)16-26(38)41-19-34)43-29(39)22-10-7-13-35-17-22/h7-11,13-14,17-18,24-25,27-28H,6,12,15-16,19H2,1-5H3/t24-,25-,27-,28-,31-,32-,33-,34-/m0/s1	MCZQKBCMIDJMDT-RJGRQJGLSA-N	C34H38N2O9				pmid	17666848;	;formula	C34H38N2O9
chebi:9295				styraxin		C20H18O7	Styraxin	InChI=1S/C20H18O7/c1-23-15-6-11(2-4-13(15)21)19-17-12(8-24-19)18(27-20(17)22)10-3-5-14-16(7-10)26-9-25-14/h2-7,12,17-19,21H,8-9H2,1H3/t12-,17-,18+,19+/m1/s1	COc1cc(ccc1O)[C@@H]1OC[C@H]2[C@@H](OC(=O)[C@@H]12)c1ccc2OCOc2c1	ADTULSGZUFJGNI-WSFKTYETSA-N	370.353				cas	69742-32-1;	;kegg	C10887;	;knapsack	C00002629;	;formula	C20H18O7
chebi:64246				tunicamycin A2		InChI=1S/C37H60N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(2)43)29(49)28(48)22(18-42)55-35)17-20(44)33-31(51)32(52)34(56-33)41-16-15-24(46)40-37(41)53/h13-16,20-22,25-36,42,44,47-52H,3-12,17-18H2,1-2H3,(H,38,43)(H,39,45)(H,40,46,53)/b14-13+/t20-,21-,22-,25-,26-,27+,28-,29-,30-,31+,32-,33-,34-,35-,36+/m1/s1	MMDMXWRRAOLMDC-ZNZAGFTISA-N	[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(tetradec-2-enamido)-beta-D-galactopyranos-6-yl]uridine	(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]tetradec-2-enamide	C37H60N4O16	816.88950	tunicamycin III		chebi:33838		pmid	7061468;	;formula	C37H60N4O16
chebi:17384		chebi:29465	chebi:11335	chebi:780		17-O-acetylnorajmaline		InChI=1S/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/t11-,12-,15-,16-,17?,18-,19+,20+,21+/m0/s1	21alpha-hydroxy-22-norajmalan-17alpha-yl acetate	(2beta,7beta,16xi,17R,20beta,21alpha)-21-hydroxy-2,7,19,20-tetrahydro-7,17-cyclosarpagan-17-yl acetate	VAOXSMUPPRUEKF-VFHMDEBLSA-N	C21H26N2O3	354.44282	[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N[C@@]24[H]	17-O-Acetylnorajmaline		chebi:35681	chebi:73080	chebi:47622		kegg	C11809;	;metacyc	17-O-ACETYLNORAJMALINE;	;formula	C21H26N2O3;	;pmid	12391554
chebi:110505				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		C24H30N2O7S	YUJPPMQDMPRDFH-QSOCRCLWSA-N	CCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)OC	490.571	InChI=1S/C24H30N2O7S/c1-3-9-25-23(28)13-17-12-20-19-10-15(7-8-21(19)33-24(20)22(14-27)32-17)26-34(29,30)18-6-4-5-16(11-18)31-2/h4-8,10-11,17,20,22,24,26-27H,3,9,12-14H2,1-2H3,(H,25,28)/t17-,20-,22-,24+/m1/s1		chebi:35358		lincs	LSM-21952;	;formula	C24H30N2O7S
chebi:81154				Mallotinic acid		AJIFASHLGBHDDS-GEFDNOIESA-N	C34H26O23	InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)39)31(50)57-34-27(47)29-23(43)16(55-34)6-53-32(51)8-3-13(37)20(40)24(44)17(8)18-9(33(52)56-29)5-15(22(42)25(18)45)54-28-10(30(48)49)4-14(38)21(41)26(28)46/h1-5,16,23,27,29,34-47H,6H2,(H,48,49)/t16-,23-,27-,29+,34+/m1/s1	O[C@@H]1[C@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(Oc4c(O)c(O)c(O)cc4C(O)=O)cc3C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O2	802.55640				cas	66369-82-2;	;kegg	C17521;	;formula	C34H26O23
chebi:105044				4-acetamido-N-(2-phenylethyl)benzamide		CC(=O)NC1=CC=C(C=C1)C(=O)NCCC2=CC=CC=C2	282.338	C17H18N2O2	InChI=1S/C17H18N2O2/c1-13(20)19-16-9-7-15(8-10-16)17(21)18-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,21)(H,19,20)	MNPSTSJIPGRCAX-UHFFFAOYSA-N		chebi:48470		lincs	LSM-16407;	;formula	C17H18N2O2
chebi:80431				Petunidin-3-(p-coumaroyl)-rutinoside-5-glucoside		933.83540	BXEZTCOKOLHMKY-PJUZUSDESA-O	COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)\\C=C\\c3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	C43H49O23	InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1		chebi:71583		kegg	C16295;	;formula	C43H49O23
chebi:100650				N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide		485.549	C26H32FN3O5	InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-11-10-19(28-25(32)20-8-6-7-9-22(20)27)12-21(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17+,24+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	MJQDMCPXEXXQJL-KCYKTTMJSA-N		chebi:24995		lincs	LSM-12024;	;formula	C26H32FN3O5
chebi:28467		chebi:296	chebi:18840		tris[glycosyl(phosphoglyceryl)]n-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate		C80H139N2O32P5(C9H17O10P)n(C9H17O10P)n(C9H17O10P)n	(phosphoglycerylglycosyl)n-(phosphoglyceryl)3-N-acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol	(Phosphoglycerylglycosyl)n-(Phosphoglyceryl)3-N-acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol		chebi:26186		kegg	C05858;	;formula	C80H139N2O32P5(C9H17O10P)n(C9H17O10P)n(C9H17O10P)n
chebi:96304				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C24H37N5O3/c1-18-7-9-21(10-8-18)14-27(4)15-23-19(2)13-28(20(3)16-30)24(31)6-5-11-29-22(17-32-23)12-25-26-29/h7-10,12,19-20,23,30H,5-6,11,13-17H2,1-4H3/t19-,20+,23+/m0/s1	WGPDLCVCGOLGPE-MIZPHKNDSA-N	C24H37N5O3	443.583	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C)[C@H](C)CO		chebi:24995		lincs	LSM-7683;	;formula	C24H37N5O3
chebi:15544		chebi:142	chebi:26322	chebi:10820		prostaglandin E1		Caverject	Befar	Alprostadil	alprostadilum	354.48096	(13E,15S)-11alpha,15-dihydroxy-9-oxoprost-13-en-1-oic acid	Prostin VR	C20H34O5	InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1	PGE1	Edex	11alpha,15alpha-dihydroxy-9-oxo-13-trans-prostenoic acid	Prostaglandin E1	GMVPRGQOIOIIMI-DWKJAMRDSA-N	CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O	(13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate	Muse	(11alpha,13E,15S)-11,15-dihydroxy-9-oxoprost-13-en-1-oic acid	alprostadil	PGE-1		chebi:26338		wikipedia	Prostaglandin_E1;	;beilstein	2061617;	;kegg	D00180	C04741;	;hmdb	HMDB01442;	;formula	C20H34O5;	;lipid_maps_instance	LMFA03010134;	;cas	745-65-3;	;drugbank	DB00770;	;pmid	7732902	15295081	18176061;	;reaxys	2061617
chebi:94421				1-phenyl-1-pentanol		InChI=1S/C11H16O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8,11-12H,2-3,9H2,1H3	C11H16O	164.245	OVGORFFCBUIFIA-UHFFFAOYSA-N	CCCCC(C1=CC=CC=C1)O				lincs	LSM-5117;	;formula	C11H16O
chebi:122265				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		InChI=1S/C21H28N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,10-11,14,16-19,24H,5,8-9,12-13H2,1H3,(H,22,25)(H,23,26)/t14-,17-,18+,19+/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3CCC3	372.459	DRBUEWBLJCFPHK-OAOYMFHYSA-N	C21H28N2O4				lincs	LSM-33708;	;formula	C21H28N2O4
chebi:66118				jaspamide P		(4R,10S,13S,15E,17R,19S)-4-(4-hydroxyphenyl)-7-[(4-methoxy-2-oxo-1,4-dihydro-2H-3,1-benzoxazin-4-yl)methyl]-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone	COC1(CC2N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\\C(C)=C\\[C@H](C)C[C@H](C)OC(=O)C[C@@H](NC2=O)c2ccc(O)cc2)OC(=O)Nc2ccccc12	InChI=1S/C37H48N4O9/c1-21-16-22(2)18-24(4)49-32(43)19-30(26-12-14-27(42)15-13-26)39-34(45)31(41(6)35(46)25(5)38-33(44)23(3)17-21)20-37(48-7)28-10-8-9-11-29(28)40-36(47)50-37/h8-16,22-25,30-31,42H,17-20H2,1-7H3,(H,38,44)(H,39,45)(H,40,47)/b21-16+/t22-,23-,24-,25-,30+,31?,37?/m0/s1	FOEVCQQBKHZRMA-YSCUOIDASA-N	692.79840	C37H48N4O9		chebi:35213	chebi:25698		reaxys	18837689;	;formula	C37H48N4O9
chebi:105277				6-(4-hydroxy-3-methoxyphenyl)-4-methoxy-1,3-dimethyl-8-cyclohepta[c]furanone		C19H18O5	CC1=C2C(=CC(=CC(=O)C2=C(O1)C)C3=CC(=C(C=C3)O)OC)OC	326.344	InChI=1S/C19H18O5/c1-10-18-15(21)7-13(9-17(23-4)19(18)11(2)24-10)12-5-6-14(20)16(8-12)22-3/h5-9,20H,1-4H3	UWNPMEZLQWIMBD-UHFFFAOYSA-N				lincs	LSM-16640;	;formula	C19H18O5
chebi:77493				1-linoleoylglycerone 3-phosphate(2-)		430.47330	1-(9Z,12Z)-octadecadienoyl-DHAP(2-)	C21H35O7P	InChI=1S/C21H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10H,2-5,8,11-19H2,1H3,(H2,24,25,26)/p-2/b7-6-,10-9-	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O	3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-oxopropyl phosphate	1-(9Z,12Z)-octadecadienoylglycerone 3-phosphate	AHOBMSZBVSJMAH-HZJYTTRNSA-L	1-(9Z,12Z)-octadecadienoylglycerone 3-phosphate(2-)		chebi:57534		formula	C21H35O7P
chebi:53203				N-chlorosuccinimide		1-Chloro-2,5-pyrrolidinedione	Succinchlorimide	1-chloropyrrolidine-2,5-dione	133.53300	1-Chloro-2,5-pyrrolidine-dione	N-Chlorosuccinimide	ClN1C(=O)CCC1=O	C4H4ClNO2	Chlorosuccinimide	Succinic N-chloroimide	NCS	Succinochlorimide	InChI=1S/C4H4ClNO2/c5-6-3(7)1-2-4(6)8/h1-2H2	JRNVZBWKYDBUCA-UHFFFAOYSA-N		chebi:35356		cas	128-09-6;	;beilstein	113915;	;gmelin	122816;	;formula	C4H4ClNO2
chebi:128999				1-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		580.759	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4	InChI=1S/C33H48N4O5/c1-23-19-37(24(2)22-38)32(39)29-18-28(35-33(40)34-27-11-6-5-7-12-27)15-16-30(29)42-25(3)10-8-9-17-41-31(23)21-36(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,38H,8-10,13-14,17,19-22H2,1-4H3,(H2,34,35,40)/t23-,24+,25-,31-/m0/s1	WSGOBIVUANXEAU-PBANKSGMSA-N	C33H48N4O5		chebi:24995		lincs	LSM-40551;	;formula	C33H48N4O5
chebi:69686				pellitorine		C14H25NO	(2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide	(2E,4E)-N-isobutyl-2,4-decadienamide	CCCCC\\C=C\\C=C\\C(=O)NCC(C)C	InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8+,11-10+	MAGQQZHFHJDIRE-BNFZFUHLSA-N	trans-Pellitorin	223.35440		chebi:29348		cas	18836-52-7;	;pmid	21973101	21158422;	;formula	C14H25NO
chebi:128259				(6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C13H15BrN2O2/c14-9-3-1-8(2-4-9)13-10-5-15-6-12(18)16(10)11(13)7-17/h1-4,10-11,13,15,17H,5-7H2/t10-,11+,13-/m0/s1	CPZPDKPINUWRBY-LOWVWBTDSA-N	311.174	C13H15BrN2O2	C1[C@H]2[C@@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br				lincs	LSM-39814;	;formula	C13H15BrN2O2
chebi:67597				glochidonol		CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](O)CC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12	C30H48O2	1beta-hydroxylup-20(29)-en-3-one	440.70090	InChI=1S/C30H48O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-22,24-25,32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,24+,25+,27+,28+,29+,30-/m0/s1	POKGESLRCWHPFR-GEWRCSBCSA-N		chebi:36130	chebi:35681		reaxys	6536282;	;formula	C30H48O2;	;pmid	21428418
chebi:105576				2-[2-[[3-(2-chlorophenyl)-1-oxoprop-2-enyl]amino]-4-thiazolyl]acetic acid ethyl ester		CCOC(=O)CC1=CSC(=N1)NC(=O)C=CC2=CC=CC=C2Cl	C16H15ClN2O3S	350.822	InChI=1S/C16H15ClN2O3S/c1-2-22-15(21)9-12-10-23-16(18-12)19-14(20)8-7-11-5-3-4-6-13(11)17/h3-8,10H,2,9H2,1H3,(H,18,19,20)	OBPZXQPDHJXIEU-UHFFFAOYSA-N		chebi:23247		lincs	LSM-16939;	;formula	C16H15ClN2O3S
chebi:36552				ophiobolane		YDDRLCGKYATUCE-UTBISNFYSA-N	ophiobolane	[H][C@]12CC[C@H](C)[C@@]1([H])C[C@@]1(C)CC[C@]([H])([C@@H](C)CCCC(C)C)[C@]1([H])CC[C@@H]2C	InChI=1S/C25H46/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h17-24H,7-16H2,1-6H3/t18-,19-,20-,21+,22+,23+,24-,25+/m0/s1	C25H46	346.63274				beilstein	2967257;	;formula	C25H46
chebi:102274				4-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-pyrimidinylmethylamino)ethyl]-3-oxanyl]benzamide		C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NCC2=NC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F	C20H23FN4O4	KXCVLZMSFBFHGZ-BZSNNMDCSA-N	InChI=1S/C20H23FN4O4/c21-14-3-1-13(2-4-14)20(28)25-17-6-5-16(29-18(17)11-26)9-19(27)23-10-15-7-8-22-12-24-15/h1-4,7-8,12,16-18,26H,5-6,9-11H2,(H,23,27)(H,25,28)/t16-,17-,18-/m0/s1	402.420				lincs	LSM-13627;	;formula	C20H23FN4O4
chebi:101458				LSM-12821		OPFBOJMKCVWWQL-LGKPFJOYSA-N	430.500	InChI=1S/C25H26N4O3/c1-2-28-21-14-29-20(9-8-18(25(29)32)16-10-12-26-13-11-16)23(28)22(19(21)15-30)24(31)27-17-6-4-3-5-7-17/h3-13,19,21-23,30H,2,14-15H2,1H3,(H,27,31)/t19-,21-,22+,23+/m1/s1	C25H26N4O3	CCN1[C@@H]2CN3C(=CC=C(C3=O)C4=CC=NC=C4)[C@H]1[C@H]([C@@H]2CO)C(=O)NC5=CC=CC=C5				lincs	LSM-12821;	;formula	C25H26N4O3
chebi:70011				comazaphilone B		CCCC1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(O)c(O)c1OC)[C@H](O)C2	UIYAMSRXSZRILG-OPAMFIHVSA-N	418.43700	C22H26O8	InChI=1S/C22H26O8/c1-5-6-13-8-12-9-16(24)22(3,20(26)14(12)10-29-13)30-21(27)17-11(2)7-15(23)18(25)19(17)28-4/h7-8,16,23-25H,5-6,9-10H2,1-4H3/t16-,22-/m1/s1	rel-(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-propyl-5,6,7,8-tetrahydro-1H-isochromen-7-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate		chebi:35618	chebi:36054		reaxys	21312870;	;formula	C22H26O8;	;pmid	21226488
chebi:103246				LSM-14590		421.533	InChI=1S/C25H31N3O3/c1-4-9-18-12-13-20-23-22(24(30)26-16(3)17-10-7-6-8-11-17)19(15-29)21(27(23)5-2)14-28(20)25(18)31/h4,6-13,16,19,21-23,29H,5,14-15H2,1-3H3,(H,26,30)/t16-,19+,21+,22-,23-/m1/s1	CCN1[C@H]2CN3C(=CC=C(C3=O)C=CC)[C@@H]1[C@@H]([C@H]2CO)C(=O)N[C@H](C)C4=CC=CC=C4	ZMVMPHHWVOTKTD-BLYUNERFSA-N	C25H31N3O3		chebi:46770		lincs	LSM-14590;	;formula	C25H31N3O3
chebi:79977				CV 2961		[Na+].CCCCc1nc(Cl)c(CC([O-])=O)n1Cc1ccccc1[N+]([O-])=O	S 8308	C16H17ClN3NaO4	InChI=1S/C16H18ClN3O4.Na/c1-2-3-8-14-18-16(17)13(9-15(21)22)19(14)10-11-6-4-5-7-12(11)20(23)24;/h4-7H,2-3,8-10H2,1H3,(H,21,22);/q;+1/p-1	373.76700	IOLLRZYQFFZPKF-UHFFFAOYSA-M				cas	119256-78-9;	;kegg	C15551;	;formula	C16H17ClN3NaO4
chebi:89970				1-octadecanoyl-2,3-dioleoyl-sn-glycerol		TAG(18:0/18:1n9/18:1n9)	C57H106O6	Triacylglycerol(18:0/18:1w9/18:1w9)	O([C@H](COC(CCCCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\\CCCCCCCC)C(=O)CCCCCCC/C=C\\CCCCCCCC	1-stearoyl-2,3-dioleoyl-sn-glycerol	TG(18:0/18:1/18:1)	TAG(18:0/18:1w9/18:1w9)	RYNHWWNZNIGDAQ-BMTCQUSZSA-N	TG(18:0/18:1w9/18:1w9)	1-octadecanoyl-2,3-bis[(9Z)-octadecenoyl]-sn-glycerol	Triacylglycerol(54:2)	(2R)-3-(octadecanoyloxy)propane-1,2-diyl (9Z,9'Z)di-octadec-9-enoate	Triacylglycerol(18:0/18:1/18:1)	InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,27-28,30,54H,4-24,26,29,31-53H2,1-3H3/b28-25-,30-27-/t54-/m0/s1	TG(18:0/18:1n9/18:1n9)	TG(18:0/18:1(9Z)/18:1(9Z))[iso3]	TAG(54:2)	TAG(18:0/18:1/18:1)	TG(18:0/18:1/18:1)[iso3]	Triacylglycerol(18:0/18:1n9/18:1n9)	1-octadecanoyl-2,3-di-(9Z-octadecenoyl)-sn-glycerol	887.450	TG(18:0/18:1(9Z)/18:1(9Z))	TG(54:2)	1-Stearoyl-2-oleoyl-3-oleoyl-glycerol		chebi:64615	chebi:85743		pmid	20671299;	;hmdb	HMDB05403;	;reaxys	7163962;	;formula	C57H106O6;	;lipid_maps_instance	LMGL03010217
chebi:87791				alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(4-)		GQ1c(4-)	ganglioside GQ1c(4-)	[C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@H](O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])O)[H])C(=O)[O-])CO)O)[H])(C([O-])=O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]5O)O)CO)CO)O[C@H]6[C@@H]([C@H]([C@@H](O)[C@H](O6)CO)O[C@H]7[C@@H]([C@@H](O[C@]8(O[C@]([C@@H]([C@H](C8)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)[C@H]([C@H](O7)CO)O)O)NC(C)=O	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	C89H143N6O55R		chebi:88059	chebi:79346	chebi:90513		formula	C89H143N6O55R
chebi:78541				1-hexadecyl-2-amino-2-deoxy-sn-glycerol		BAJLFGHOMLHSCH-IBGZPJMESA-N	(2S)-2-amino-3-(hexadecyloxy)propan-1-ol	C19H41NO2	CCCCCCCCCCCCCCCCOC[C@@H](N)CO	315.53430	(S)-1-hexadecyloxy-2-amino-propane-3-ol	(S)-3-hexadecyloxy-2-amino-propane-1-ol	InChI=1S/C19H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(20)17-21/h19,21H,2-18,20H2,1H3/t19-/m0/s1		chebi:22478	chebi:25698		reaxys	6683814;	;formula	C19H41NO2
chebi:27459		chebi:7287	chebi:21721		N-glycoloyl-D-glucosamine		2-deoxy-2-glycoloylamino-D-glucopyranose	OC[C@H]1OC(O)[C@H](NC(=O)CO)[C@@H](O)[C@@H]1O	InChI=1S/C8H15NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/t3-,5-,6-,7-,8?/m1/s1	2-deoxy-2-glycoloylamino-D-glucose	N-Glycolyl-D-glucosamine	C8H15NO7	KSWRTSFNOKOHBE-ZQLGFOCFSA-N	237.20724				kegg	C03146;	;formula	C8H15NO7
chebi:132356				4-O-(\{poly[(2R)-2-glucosyl-1-glycerylphosphonato]\}-[2R]-1-glycerylphosphonato)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate polyanion		(C9H16O10P)n.C74H122N2O22P3	4-O-({poly[(2R)-2-glycosyl-glycerylphospho]}-(2R)-glycerylphospho)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate	0.0				formula	(C9H16O10P)n.C74H122N2O22P3
chebi:117197				N'-[1-(3,4-dimethylphenyl)-4-pyrazolo[3,4-d]pyrimidinyl]acetohydrazide		296.328	IUXSMTAUSQVXSU-UHFFFAOYSA-N	InChI=1S/C15H16N6O/c1-9-4-5-12(6-10(9)2)21-15-13(7-18-21)14(16-8-17-15)20-19-11(3)22/h4-8H,1-3H3,(H,19,22)(H,16,17,20)	C15H16N6O	CC1=C(C=C(C=C1)N2C3=C(C=N2)C(=NC=N3)NNC(=O)C)C				lincs	LSM-28646;	;formula	C15H16N6O
chebi:62986				[4)-beta-D-ManpNAc-(1->4)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-1-P-(O->]n		[4)-beta-D-ManNAc-(1->4)-alpha-D-Glc-(1->3)-alpha-L-Rha-1-P-(O->]n	591.45420	Streptococcus pneumoniae serotype 19A pneumococcal polysaccharide	C20H34NO17P				pmid	19451241;	;formula	C20H34NO17P
chebi:62459				24-hydroxy-beta-amyrin		olean-12-ene-3beta,24-diol	(3beta)-olean-12-ene-3,24-diol	InChI=1S/C30H50O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1	C30H50O2	24-hydroxy-beta-amyrin	[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C	NTWLPZMPTFQYQI-FLZFTVBESA-N	442.71680	3beta,24-dihydroxyolean-12-ene				metacyc	CPD-7608;	;reaxys	3222507;	;formula	C30H50O2;	;pmid	16478469
chebi:118642				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide		390.477	InChI=1S/C20H30N4O4/c1-23-8-10-24(11-9-23)20(27)13-16-5-6-17(18(14-25)28-16)22-19(26)12-15-4-2-3-7-21-15/h2-4,7,16-18,25H,5-6,8-14H2,1H3,(H,22,26)/t16-,17-,18+/m0/s1	HBUPPCLFCIMQJL-OKZBNKHCSA-N	C20H30N4O4	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3				lincs	LSM-30091;	;formula	C20H30N4O4
chebi:22204				acetylspermidine		C9H21N3O		chebi:22160		formula	C9H21N3O
chebi:63821				(7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA		all-cis-7,10,13,16-3-oxodocosatetraenoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(7Z,10Z,13Z,16Z)-3-oxodocosa-7,10,13,16,19-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1	1096.02200	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C43H68N7O18P3S	VMAJWSSWCPBIJY-KPOVBLHLSA-N	3-oxo-(7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA		chebi:15489	chebi:51006	chebi:33184		formula	C43H68N7O18P3S
chebi:9646				Toxyl angelate		InChI=1S/C18H20O4/c1-6-11(4)18(20)22-17-14-9-13(12(5)19)7-8-15(14)21-16(17)10(2)3/h6-9,16-17H,2H2,1,3-5H3/b11-6-/t16-,17+/m0/s1	C\\C=C(\\C)C(=O)O[C@H]1[C@@H](Oc2ccc(cc12)C(C)=O)C(C)=C	C18H20O4	300.350	LQUPQVIPBLTZNW-WGTSBNPKSA-N	Toxyl angelate				cas	106928-36-3;	;kegg	C08981;	;knapsack	C00002411;	;formula	C18H20O4
chebi:100388				N-[(2S,3R,6S)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(3-pyridinyl)acetamide		WMHOVAQHNBVIPJ-QXAKKESOSA-N	C1C[C@H]([C@H](O[C@@H]1CCNS(=O)(=O)C2=CC=CC=C2Cl)CO)NC(=O)CC3=CN=CC=C3	C21H26ClN3O5S	467.968	InChI=1S/C21H26ClN3O5S/c22-17-5-1-2-6-20(17)31(28,29)24-11-9-16-7-8-18(19(14-26)30-16)25-21(27)12-15-4-3-10-23-13-15/h1-6,10,13,16,18-19,24,26H,7-9,11-12,14H2,(H,25,27)/t16-,18+,19+/m0/s1				lincs	LSM-11763;	;formula	C21H26ClN3O5S
chebi:99575				2-[(3S,6aR,8S,10aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(1-piperidinyl)ethanone		446.537	TYHBJRPCTKOJBR-GJPOJAMWSA-N	InChI=1S/C24H34N2O6/c27-18-13-26(12-17-4-7-21-22(10-17)31-16-30-21)20-6-5-19(32-23(20)15-29-14-18)11-24(28)25-8-2-1-3-9-25/h4,7,10,18-20,23,27H,1-3,5-6,8-9,11-16H2/t18-,19-,20+,23-/m0/s1	C24H34N2O6	C1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3CC4=CC5=C(C=C4)OCO5)O				lincs	LSM-10954;	;formula	C24H34N2O6
chebi:96513				1-[[(4S,5R)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		572.718	C29H40N4O6S	DYHTZISNAWRTSH-DYLHXGEVSA-N	InChI=1S/C29H40N4O6S/c1-19-16-33(20(2)18-34)40(36,37)27-14-13-24(12-8-11-23-9-6-7-10-23)15-25(27)38-26(19)17-32(5)29(35)30-28-21(3)31-39-22(28)4/h13-15,19-20,23,26,34H,6-7,9-11,16-18H2,1-5H3,(H,30,35)/t19-,20-,26-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@@H](C)CO		chebi:35618		lincs	LSM-7892;	;formula	C29H40N4O6S
chebi:81455				Deltorphin A		C44H62N10O10S2	InChI=1S/C44H62N10O10S2/c1-25(2)18-34(42(62)50-32(15-17-66-4)40(60)51-33(38(46)58)22-37(56)57)52-44(64)36(21-28-23-47-24-48-28)54-43(63)35(20-26-8-6-5-7-9-26)53-41(61)31(14-16-65-3)49-39(59)30(45)19-27-10-12-29(55)13-11-27/h5-13,23-25,30-36,55H,14-22,45H2,1-4H3,(H2,46,58)(H,47,48)(H,49,59)(H,50,62)(H,51,60)(H,52,64)(H,53,61)(H,54,63)(H,56,57)/t30-,31+,32-,33-,34-,35-,36-/m0/s1	CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(N)=O	BHSURCCZOBVHJJ-NWOHMYAQSA-N	955.15400		chebi:16670		cas	119975-64-3;	;kegg	C18010;	;formula	C44H62N10O10S2
chebi:94656				2-(4,5,6,7-tetraiodo-1,3-dioxo-2-isoindolyl)acetic acid		708.753	InChI=1S/C10H3I4NO4/c11-5-3-4(6(12)8(14)7(5)13)10(19)15(9(3)18)1-2(16)17/h1H2,(H,16,17)	C10H3I4NO4	C(C(=O)O)N1C(=O)C2=C(C1=O)C(=C(C(=C2I)I)I)I	FLSXICNYHDJIAW-UHFFFAOYSA-N		chebi:46867		lincs	LSM-5652;	;formula	C10H3I4NO4
chebi:9381				T-2 Toxin		BXFOFFBJRFZBQZ-FHAHJZMBSA-N	CC(C)CC(=O)O[C@H]1C[C@@]2(COC(C)=O)[C@H](O[C@@H]3[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]32CO2)C=C1C	C24H34O9	T-2 Toxin	466.522	InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24+/m0/s1		chebi:55517		cas	21259-20-1;	;kegg	C09738;	;knapsack	C00003192;	;formula	C24H34O9
chebi:101261				[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone		576.752	InChI=1S/C32H40N4O4S/c1-32(2,3)41(39)36-21-24-20-26(31(38)35-16-14-34(4)15-17-35)33-30(29(24)27(36)13-18-37)23-10-8-9-22(19-23)25-11-6-7-12-28(25)40-5/h6-12,19-20,27,37H,13-18,21H2,1-5H3/t27-,41-/m0/s1	XPPDMEIYHITZLE-JNGYJVBXSA-N	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=CC=C4OC)C(=O)N5CCN(CC5)C	C32H40N4O4S				lincs	LSM-12628;	;formula	C32H40N4O4S
chebi:104837				1-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		InChI=1S/C33H44N4O5/c1-22-20-37(23(2)21-38)32(39)28-18-26(35-33(40)36-29-14-9-12-25-11-5-6-13-27(25)29)15-16-30(28)42-24(3)10-7-8-17-41-31(22)19-34-4/h5-6,9,11-16,18,22-24,31,34,38H,7-8,10,17,19-21H2,1-4H3,(H2,35,36,40)/t22-,23-,24-,31-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CNC	576.728	C33H44N4O5	DSXVWRRZDLHRDJ-FFBJJBDJSA-N		chebi:24995		lincs	LSM-16200;	;formula	C33H44N4O5
chebi:69153				pouogenin A		InChI=1S/C32H52O6/c1-20(11-14-27-31(7,8)29(37)16-17-32(27,9)38-23(4)33)10-13-24(34)18-22(3)26(35)19-25-21(2)12-15-28(36)30(25,5)6/h10,12,18,24-27,29,34-35,37H,11,13-17,19H2,1-9H3/b20-10+,22-18+/t24-,25-,26+,27+,29+,32+/m1/s1	C32H52O6	OWTUXEJSNHQPGD-UMZIEWCISA-N	CC(=O)O[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC\\C(C)=C\\C[C@@H](O)\\C=C(/C)[C@@H](O)C[C@@H]1C(C)=CCC(=O)C1(C)C	532.75170				pmid	22148280;	;formula	C32H52O6
chebi:74080				Ile-Trp		C17H23N3O3	L-Ile-L-Trp	L-isoleucyl-L-tryptophan	IW	317.38280	CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	Isoleucyl-Tryptophan	BVRPESWOSNFUCJ-LKTVYLICSA-N	isoleucyltryptophan	InChI=1S/C17H23N3O3/c1-3-10(2)15(18)16(21)20-14(17(22)23)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23)/t10-,14-,15-/m0/s1		chebi:46761		hmdb	HMDB28918;	;reaxys	8715363;	;formula	C17H23N3O3
chebi:17689		chebi:26744	chebi:15103	chebi:9226		sphingosine-1-phosphocholine		sphingosylphosphorylcholine	JLVSPVFPBBFMBE-HXSWCURESA-N	(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate	C23H49N2O5P	464.61930	InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/b18-17+/t22-,23+/m0/s1	sphingosylphosphocholine betaine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)COP([O-])(=O)OCC[N+](C)(C)C	sphing-4-enine-1-phosphocholine		chebi:35786	chebi:36700		beilstein	7342520;	;pmid	14741383;	;formula	C23H49N2O5P;	;lipid_maps_instance	LMSP01060001
chebi:69833		chebi:7802		Ostruthin		2H-1-Benzopyran-2-one, 6-(3,7-dimethyl-2,6-octadienyl)-7-hydroxy-, (E)-	6-Geranyl-7-hydroxycoumarin	Ostruthin	CC(C)=CCC\\C(C)=C\\Cc1cc2ccc(=O)oc2cc1O	InChI=1S/C19H22O3/c1-13(2)5-4-6-14(3)7-8-15-11-16-9-10-19(21)22-18(16)12-17(15)20/h5,7,9-12,20H,4,6,8H2,1-3H3/b14-7+	298.37620	C19H22O3	INBMTJJPUABOQJ-VGOFMYFVSA-N	6-(3,7-Dimethyl-2,6-octadienyl)-7-hydroxycoumarin		chebi:37668		cas	148-83-4;	;kegg	C09281;	;knapsack	C00002489;	;pmid	21627108;	;formula	C19H22O3
chebi:100614				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide		CC1=CC=CC=C1S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)NCC4=CC=CC=C4Cl)O	JLFHHDVKVXKGLO-YXPKMTABSA-N	C25H31ClN2O6S	523.043	InChI=1S/C25H31ClN2O6S/c1-17-6-2-5-9-24(17)35(31,32)28-14-19(29)15-33-16-23-22(28)11-10-20(34-23)12-25(30)27-13-18-7-3-4-8-21(18)26/h2-9,19-20,22-23,29H,10-16H2,1H3,(H,27,30)/t19-,20-,22+,23-/m1/s1		chebi:35358		lincs	LSM-11988;	;formula	C25H31ClN2O6S
chebi:3506				cefprozil		Cefzil	cefprozilo	InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1	cefprozil	[H][C@]12SCC(C=CC)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O	389.42600	(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-(prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	WDLWHQDACQUCJR-PBFPGSCMSA-N	C18H19N3O5S	cefprozilum	Cefprozil anhydrous		chebi:23066		wikipedia	Cefprozil;	;beilstein	8167198;	;kegg	D07651	C06888;	;hmdb	HMDB15281;	;formula	C18H19N3O5S;	;drugbank	DB01150;	;cas	92665-29-7;	;patent	DE3402642	US4520022
chebi:40730		chebi:40720	chebi:40387		adenosine 5'-methylenediphosphate		Adenosine 5'-(hydrogen (phosphonomethyl)phosphonate)	425.22850	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(O)=O)[C@@H](O)[C@H]1O	OLCWZBFDIYXLAA-IOSLPCCCSA-N	InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1	PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER	5'-O-[hydroxy(phosphonomethyl)phosphoryl]adenosine	C11H17N5O9P2	Adenosine, 5'-(trihydrogen methylenebis(phosphonate))				cas	3768-14-7;	;beilstein	633678;	;pdbechem	AP2	A12;	;formula	C11H17N5O9P2	425.22850;	;drugbank	DB03148
chebi:88042				UDP-beta-L-iduronate(3-)		InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-3/t4-,6-,7+,8+,9-,10-,11-,12-,14-/m1/s1	UDP-beta-L-iduronate	577.262	O1[C@H](OP(OP(=O)(OC[C@H]2O[C@@H](N3C=CC(NC3=O)=O)[C@@H]([C@@H]2O)O)[O-])(=O)[O-])[C@H](O)[C@@H](O)[C@H](O)[C@@H]1C([O-])=O	C15H19N2O18P2	HDYANYHVCAPMJV-NTWGTYGRSA-K		chebi:58233		metacyc	CPD-223;	;formula	C15H19N2O18P2
chebi:32330				(+)-epitaxifolin		304.25160	O[C@@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1	2,3-cis-dihydroquercetin	C15H12O7	InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m0/s1	CXQWRCVTCMQVQX-GJZGRUSLSA-N	(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one	cis-Dihydroquercetin	(+)-(2S,3R)-epitaxifolin		chebi:38747		beilstein	5765540;	;kegg	C12316;	;reaxys	5765540;	;formula	C15H12O7;	;pmid	17193298
chebi:87772				(4Z)-2-oxohept-4-enedioic acid		172.136	(3Z)-6-oxohept-3-enedioic acid	C(=C\\CC(C(O)=O)=O)\\CC(O)=O	InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,9,10)(H,11,12)/b2-1-	C7H8O5	ICGKEQXHPZUYSF-UPHRSURJSA-N		chebi:36145		reaxys	8201887;	;formula	C7H8O5
chebi:91878				LSM-1808		C29H26O10	MXLWQNCWIIZUQT-UHFFFAOYSA-N	534.512	CC(CC1=C(C(=C2C(=O)C=C3C4=C5C(=CC(=O)C6=C(C(=C(C(=C56)C1=C42)CC(C)O)OC)O)OCO3)O)OC)O	InChI=1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-31,34-35H,5-6,9H2,1-4H3		chebi:25479		lincs	LSM-1808;	;formula	C29H26O10
chebi:6343				labetalol		5-(1-Hydroxy-2-(1-methyl-3-phenylpropylamino)ethyl)salicylamide	labetalolum	328.40554	C19H24N2O3	InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)	SGUAFYQXFOLMHL-UHFFFAOYSA-N	Labetalol	3-Carboxamido-4-hydroxy-alpha-((1-methyl-3-phenylpropylamino)methyl)benzyl alcohol	CC(CCc1ccccc1)NCC(O)c1ccc(O)c(c1)C(N)=O	2-hydroxy-5-{1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl}benzamide	labetalol		chebi:22702		wikipedia	Labetalol;	;beilstein	2948416;	;lincs	LSM-1282;	;kegg	C07063	D08106;	;hmdb	HMDB14736;	;formula	C19H24N2O3;	;patent	US4012444	DE2032642;	;cas	36894-69-6;	;drugbank	DB00598;	;reaxys	2948416;	;pmid	23055089	22300487	22528277	21908132
chebi:94622				3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine		FVKFHMNJTHKMRX-UHFFFAOYSA-N	139.198	InChI=1S/C7H13N3/c1-3-8-7-9-4-2-6-10(7)5-1/h1-6H2,(H,8,9)	C1CNC2=NCCCN2C1	C7H13N3				lincs	LSM-5565;	;formula	C7H13N3
chebi:127989				2-[(2S,4aS,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propylacetamide		C25H31N3O5S	OTQDEBLEGXOUAD-XJABCFGWSA-N	InChI=1S/C25H31N3O5S/c1-3-10-26-23(29)13-17-7-8-20-22(33-17)15-32-21-9-6-16(12-19(21)25(31)28(20)2)27-24(30)14-18-5-4-11-34-18/h4-6,9,11-12,17,20,22H,3,7-8,10,13-15H2,1-2H3,(H,26,29)(H,27,30)/t17-,20-,22-/m0/s1	485.598	CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)CC4=CC=CS4)C(=O)N2C				lincs	LSM-39545;	;formula	C25H31N3O5S
chebi:473990				entecavir (anhydrous)		2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1,9-dihydro-6H-purin-6-one	InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1	QDGZDCVAUDNJFG-FXQIFTODSA-N	Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)C1=C	C12H15N5O3	277.27920	entecavir		chebi:15734	chebi:35681		beilstein	7692760;	;lincs	LSM-5258;	;kegg	D07896;	;formula	C12H15N5O3;	;cas	142217-69-4;	;drugbank	DB00442
chebi:36883				6-oxo steroid		6-oxo steroids		chebi:35789		formula	
chebi:4775				ellagic acid		InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H	Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O	benzoaric acid	302.19260	acidum ellagicum	AFSDNFLWKVMVRB-UHFFFAOYSA-N	acido elagico	4,4',5,5',6,6'-hexahydroxydiphenic acid 2,6,2',6'-dilactone	ellagic acid	acide ellagique	C14H6O8	2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione	Lagistase	Ellagic acid	2,3,7,8-tetrahydroxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione	Ellagsaeure		chebi:25000	chebi:3992		wikipedia	Ellagic_acid;	;beilstein	47549;	;lincs	LSM-36455;	;kegg	C10788;	;hmdb	HMDB02899;	;formula	C14H6O8;	;cas	476-66-4;	;pdbechem	REF;	;pmid	19684079	17940513	15936648	11902978	16317787	23092326	10445164	15659385	22173652	18155344	20034460	22626975	17379263	19015354	25438234	23322372	23060566	7644381	10999626	22538930	23058930	21922312;	;knapsack	C00011153;	;reaxys	47549
chebi:35619		chebi:376	chebi:46346	chebi:35723	chebi:18734		L-alpha-aminobutyric acid		(2S)-2-aminobutanoic acid	QWCKQJZIFLGMSD-VKHMYHEASA-N	(S)-2-Aminobutanoate	L-alpha-amino-n-butyric acid	L-2-Aminobuttersaeure	(-)-2-aminobutyric acid	L-2-aminobutyric acid	C4H9NO2	L-(+)-2-aminobutyric acid	(S)-2-Aminobutyric acid	L-butyrine	CC[C@H](N)C(O)=O	103.11980	InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1	S-Butyrine	(S)-2-Aminobutanoic acid	L-alpha-aminobutyric acid	(2S)-2-aminobutyric acid		chebi:35621	chebi:83822		pdbechem	ABA;	;kegg	C02356;	;formula	C4H9NO2;	;lipid_maps_instance	LMFA01100034;	;cas	1492-24-6;	;resid	AA0409;	;metacyc	CPD0-1942;	;ymdb	YMDB01570;	;pmid	575311	4572987	16098526	1700029;	;beilstein	1720935;	;hmdb	HMDB00452;	;gmelin	278145;	;reaxys	1720935
chebi:6402				leflunomide		leflunomida	InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)	270.20730	Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F	Arava	Leflunomide	5-Methylisoxazole-4-carboxylic acid (4-trifluoromethyl)anilide	C12H9F3N2O2	5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide	alpha,alpha,alpha-Trifluoro-5-methyl-4-isoxazolecarboxy-p-toluidide	VHOGYURTWQBHIL-UHFFFAOYSA-N	5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazolecarboxamide	leflunomide	leflunomidum		chebi:29347		wikipedia	Leflunomide;	;beilstein	4323174;	;lincs	LSM-3771;	;kegg	C07905	D00749;	;hmdb	HMDB15229;	;formula	C12H9F3N2O2;	;drugbank	DB01097;	;cas	75706-12-6;	;patent	US4284786	DE2854439;	;pmid	16142756	19751817	11475244	15127968	17646975	9123314	9075844	17366662	11333342	10515382	16202258	15030575	16284916	19770782	11718154	19169882	15789891	16769661	15899055	15489872	11884931	12833393	16688677	15652966	9625011	16778342	15214907	15537652	18663553	11043056	19581389	18496682	10702725	15127974	16645972	12074690	11271257	17604599	19344337	11067959	15188371	8610393	18688040	10890256	16638420	19715969	11876141	16638062	7496341	11522581	15934905	11391470	12017890	18173611	19190124	18413415	9777697	11994686	11053058	15385935	11340750	14622739	7676489	17854740	15665760	16106593	18034546	11707749;	;reaxys	4323174
chebi:109799				4-[[(2-methyl-5-nitro-1H-imidazol-4-yl)thio]methyl]-2-nitrophenol		310.287	CC1=NC(=C(N1)[N+](=O)[O-])SCC2=CC(=C(C=C2)O)[N+](=O)[O-]	KXYCTXGJIAIUDC-UHFFFAOYSA-N	InChI=1S/C11H10N4O5S/c1-6-12-10(15(19)20)11(13-6)21-5-7-2-3-9(16)8(4-7)14(17)18/h2-4,16H,5H2,1H3,(H,12,13)	C11H10N4O5S				lincs	LSM-21227;	;formula	C11H10N4O5S
chebi:63041				manganese(II) chloride		dichlorure de manganese	Cl2Mn	Cl[Mn]Cl	GLFNIEUTAYBVOC-UHFFFAOYSA-L	manganous chloride	125.84400	Manganese(II) chloride (1:2)	manganese(II) dichloride	Mangandichlorid	Manganous chloride	InChI=1S/2ClH.Mn/h2*1H;/q;;+2/p-2	manganous dichloride	manganese(2+) dichloride	Manganese bichloride				wikipedia	Manganese(II)_chloride;	;formula	Cl2Mn;	;cas	7773-01-5;	;reaxys	8128170;	;pmid	4476198	4771199	146543	3143594	98204	19801673	101555;	;metacyc	CPD0-2394
chebi:82827				oleanolic aldehyde		STHRNDDZYFUIDO-OSQDELBUSA-N	C30H48O2	InChI=1S/C30H48O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,19,21-24,32H,9-18H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1	440.70090	(3beta)-3-hydroxyolean-12-en-28-al	3beta-hydroxyolean-12-en-28-al	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C=O	oleanolic aldehyde		chebi:35681	chebi:50413		hmdb	HMDB34511;	;formula	C30H48O2;	;cas	17020-22-3;	;metacyc	CPD-14498;	;pmid	25058466	19640974	22360797	22039103	1823989;	;reaxys	6001367
chebi:84020				(S,R)-fenoxanil		IUOKJNROJISWRO-BONVTDFDSA-N	329.22200	InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)/t10-,15-/m0/s1	C15H18Cl2N2O2	CC(C)[C@@](C)(NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl)C#N	(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dichlorophenoxy)propanamide		chebi:84016		formula	C15H18Cl2N2O2
chebi:112600				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OCC(C)C)N=N2)[C@@H](C)CO	C21H37N5O5	UOJDQXZVAPFQKD-AOIWGVFYSA-N	InChI=1S/C21H37N5O5/c1-15(2)13-31-21(29)24(5)11-19-16(3)9-26(17(4)12-27)20(28)7-6-8-25-10-18(14-30-19)22-23-25/h10,15-17,19,27H,6-9,11-14H2,1-5H3/t16-,17+,19+/m1/s1	439.550		chebi:24995		lincs	LSM-24010;	;formula	C21H37N5O5
chebi:66321				weigelic acid		C30H48O6	NFPZOORPDJBGME-BLOZSHLCSA-N	[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)[C@H](O)[C@@H](O)[C@@H](O)[C@@]2(C)CO	(1beta,2alpha,3alpha)-1,2,3,23-tetrahydroxyurs-12-en-28-oic acid	504.69850	InChI=1S/C30H48O6/c1-16-9-12-30(25(35)36)14-13-27(4)18(21(30)17(16)2)7-8-20-28(27,5)11-10-19-26(3,15-31)23(33)22(32)24(34)29(19,20)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19+,20+,21+,22+,23-,24-,26+,27-,28-,29+,30+/m1/s1		chebi:35711	chebi:25384		chemspider	8777001;	;pmid	16595930;	;formula	C30H48O6;	;reaxys	10508037
chebi:121662				(5-amino-3-triazolo[1,5-a]quinazolinyl)-(4-morpholinyl)methanone		C14H14N6O2	298.301	BOKJRPZPDJRUTN-UHFFFAOYSA-N	InChI=1S/C14H14N6O2/c15-12-9-3-1-2-4-10(9)20-13(16-12)11(17-18-20)14(21)19-5-7-22-8-6-19/h1-4H,5-8H2,(H2,15,16)	C1COCCN1C(=O)C2=C3N=C(C4=CC=CC=C4N3N=N2)N				lincs	LSM-33105;	;formula	C14H14N6O2
chebi:128670				(1S,2aS,8bS)-1-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		395.496	InChI=1S/C23H29N3O3/c1-3-11-24-23(28)26-14-20-22(18-9-4-5-10-19(18)26)21(15-27)25(20)13-16-7-6-8-17(12-16)29-2/h4-10,12,20-22,27H,3,11,13-15H2,1-2H3,(H,24,28)/t20-,21-,22+/m1/s1	CCCNC(=O)N1C[C@@H]2[C@@H]([C@H](N2CC3=CC(=CC=C3)OC)CO)C4=CC=CC=C41	DVBSRULSALQOGV-VSKRKVRLSA-N	C23H29N3O3				lincs	LSM-40224;	;formula	C23H29N3O3
chebi:120497				1-[[[2-(2,4-dichlorophenyl)-4-quinolinyl]-oxomethyl]amino]-3-phenylurea		C23H16Cl2N4O2	C1=CC=C(C=C1)NC(=O)NNC(=O)C2=CC(=NC3=CC=CC=C32)C4=C(C=C(C=C4)Cl)Cl	RGBGXPAVLXGXON-UHFFFAOYSA-N	451.305	InChI=1S/C23H16Cl2N4O2/c24-14-10-11-17(19(25)12-14)21-13-18(16-8-4-5-9-20(16)27-21)22(30)28-29-23(31)26-15-6-2-1-3-7-15/h1-13H,(H,28,30)(H2,26,29,31)				lincs	LSM-31940;	;formula	C23H16Cl2N4O2
chebi:68578				5-aminonicotinic acid		Nc1cncc(c1)C(O)=O	5-aminopyridine-3-carboxylic acid	138.12400	BYIORJAACCWFPU-UHFFFAOYSA-N	C6H6N2O2	InChI=1S/C6H6N2O2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,7H2,(H,9,10)		chebi:73130		pmid	22770225;	;formula	C6H6N2O2;	;reaxys	115848
chebi:115260				N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C)C	IKJJLFFXKGXEKB-TWOQFEAHSA-N	C22H35N3O4	405.532	InChI=1S/C22H35N3O4/c1-7-8-21(26)23-17-9-10-19-18(11-17)22(27)25(5)13-20(28-6)15(2)12-24(4)16(3)14-29-19/h9-11,15-16,20H,7-8,12-14H2,1-6H3,(H,23,26)/t15-,16-,20+/m0/s1		chebi:24995		lincs	LSM-26717;	;formula	C22H35N3O4
chebi:107830				N-(2,5-difluorophenyl)-2-oxolanecarboxamide		C11H11F2NO2	C1CC(OC1)C(=O)NC2=C(C=CC(=C2)F)F	NOJVPAALEQABFD-UHFFFAOYSA-N	InChI=1S/C11H11F2NO2/c12-7-3-4-8(13)9(6-7)14-11(15)10-2-1-5-16-10/h3-4,6,10H,1-2,5H2,(H,14,15)	227.208		chebi:13248		lincs	LSM-19207;	;formula	C11H11F2NO2
chebi:72047				phosphatidylserine 30:4(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	698.8440	PS(30:4)	PS 30:4	phosphatidylserine(30:4)	C36H61NO10P		chebi:57262		formula	C36H61NO10P
chebi:98643				N-[(5S,6R,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		MFGGAADVNSTJDM-MPCDZSKCSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4	C28H41N3O5	499.643	InChI=1S/C28H41N3O5/c1-18-15-31(26(32)13-20-9-10-20)19(2)17-36-24-14-22(29-27(33)21-7-5-6-8-21)11-12-23(24)28(34)30(3)16-25(18)35-4/h11-12,14,18-21,25H,5-10,13,15-17H2,1-4H3,(H,29,33)/t18-,19-,25-/m1/s1		chebi:24995		lincs	LSM-10022;	;formula	C28H41N3O5
chebi:129507				(2R,3R)-N-cyclopentyl-2-(hydroxymethyl)-6-(2-methoxy-1-oxoethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-1-carboxamide		COCC(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)NC3CCCC3)CO)C4=CC=CC=C4	C21H29N3O4	InChI=1S/C21H29N3O4/c1-28-12-18(26)23-13-21(14-23)19(15-7-3-2-4-8-15)17(11-25)24(21)20(27)22-16-9-5-6-10-16/h2-4,7-8,16-17,19,25H,5-6,9-14H2,1H3,(H,22,27)/t17-,19+/m0/s1	387.473	UVTCAZPAFBBAKN-PKOBYXMFSA-N				lincs	LSM-41058;	;formula	C21H29N3O4
chebi:48619				thioglycolate ester		thioglycolate esters		chebi:33308		
chebi:78022				1-stearoyl-2-(alpha-linolenoyl)-sn-glycero-3-phosphocholine		PC(18:0/18:3n3)	Phosphatidylcholine(36:3)	WZCLAXMADUBPSG-RIXBAXMTSA-N	GPCho(18:0/18:3)	GPCho(36:3)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC	1-octadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-glycero-3-phosphocholine	C44H82NO8P	PC(18:0/18:3omega3)	Phosphatidylcholine(18:0/18:3omega3)	1-octadecanoyl-2-(9Z,12Z,15Z)-octadecatrienoyl-sn-glycero-3-phosphocholine	784.09750	Phosphatidylcholine(18:0/18:3n3)	PC(18:0/18:3)	PC(36:3)	InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,42H,6-8,10,12-14,16,18-20,22,24-41H2,1-5H3/b11-9-,17-15-,23-21-/t42-/m1/s1	GPCho(18:0/18:3n3)	Phosphatidylcholine(18:0/18:3)	GPCho(18:0/18:3omega3)	PC(18:0/18:3(9Z,12Z,15Z))		chebi:57643		hmdb	HMDB08041;	;formula	C44H82NO8P;	;lipid_maps_instance	LMGP01011589;	;metacyc	CPD-8281;	;reaxys	6089952;	;pmid	7794891
chebi:104691				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C30H43N3O5	525.681	GZRWXBHQPNTACC-FPZRTEDSSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CNC	InChI=1S/C30H43N3O5/c1-21-19-33(22(2)20-34)30(36)26-17-25(32-29(35)16-24-11-6-5-7-12-24)13-14-27(26)38-23(3)10-8-9-15-37-28(21)18-31-4/h5-7,11-14,17,21-23,28,31,34H,8-10,15-16,18-20H2,1-4H3,(H,32,35)/t21-,22+,23+,28-/m0/s1		chebi:24995		lincs	LSM-16054;	;formula	C30H43N3O5
chebi:15884		chebi:9758	chebi:15269	chebi:27158		tropine		InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+	1alphaH,5alphaH-tropan-3alpha-ol	3alpha-tropanol	3alpha-Tropanol	8-methyl-8-azabicyclo[3.2.1]octan-3-ol	endo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol	tropanol	tropan-3alpha-ol	CN1[C@H]2CC[C@@H]1C[C@H](O)C2	141.21084	CYHOMWAPJJPNMW-JIGDXULJSA-N	(3-endo)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol	C8H15NO	Tropine				cas	120-29-6;	;kegg	C00729;	;formula	C8H15NO;	;beilstein	80188;	;patent	US2010087364	CN101643473	CN101643472;	;pmid	22349358	21420927	19924779;	;knapsack	C00002306
chebi:8839				Ribalinium		RUZDYQSFFIVRRP-CYBMUJFWSA-O	Ribalinium	C16H20NO4	COc1c2C[C@@H](Oc2[n+](C)c2ccc(O)cc12)C(C)(C)O	290.335	InChI=1S/C16H19NO4/c1-16(2,19)13-8-11-14(20-4)10-7-9(18)5-6-12(10)17(3)15(11)21-13/h5-7,13,19H,8H2,1-4H3/p+1/t13-/m1/s1				cas	6883-22-3;	;kegg	C10735;	;knapsack	C00002194;	;formula	C16H20NO4
chebi:85882				N-oleoylsphingosine 1-phosphate		InChI=1S/C36H70NO6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38H,3-16,19-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42)/b18-17-,31-29+/t34-,35+/m0/s1	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCCCC\\C=C/CCCCCCCC	N-oleoylsphing-4-enine 1-phosphate	C36H70NO6P	643.91790	HOOJDMQIUTXSPU-RHPAUOISSA-N	(2S,3R,4E)-3-hydroxy-2-{[(9Z)-octadec-9-enoyl]amino}octadec-4-en-1-yl dihydrogen phosphate		chebi:16197		formula	C36H70NO6P
chebi:80878				Nigakilactone N		C21H30O7	COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@](C)(O)[C@H](O)[C@@H](O)[C@@H]([C@@]34C)[C@@]2(C)C1=O	InChI=1S/C21H30O7/c1-9-6-11(27-5)17(24)19(2)10(9)7-13-20(3)12(8-14(22)28-13)21(4,26)18(25)15(23)16(19)20/h6,9-10,12-13,15-16,18,23,25-26H,7-8H2,1-5H3/t9-,10+,12-,13-,15+,16-,18-,19+,20-,21+/m1/s1	WNKCCKMAFDLLDA-CMYVXUCTSA-N	394.45870				kegg	C17036;	;formula	C21H30O7
chebi:120583				3-chloro-6-methoxy-2,4-dimethyl-N-(3-pyridinylmethyl)benzenesulfonamide		340.827	C15H17ClN2O3S	CC1=CC(=C(C(=C1Cl)C)S(=O)(=O)NCC2=CN=CC=C2)OC	InChI=1S/C15H17ClN2O3S/c1-10-7-13(21-3)15(11(2)14(10)16)22(19,20)18-9-12-5-4-6-17-8-12/h4-8,18H,9H2,1-3H3	BKAFKBBTBAYYQE-UHFFFAOYSA-N		chebi:35358		lincs	LSM-32026;	;formula	C15H17ClN2O3S
chebi:46839				lutidinate(2-)		[O-]C(=O)c1ccnc(c1)C([O-])=O	165.10306	MJIVRKPEXXHNJT-UHFFFAOYSA-L	InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2	lutidinate	pyridine-2,4-dicarboxylate	C7H3NO4		chebi:36173		gmelin	406942;	;formula	C7H3NO4
chebi:127804				1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-[oxo(pyridin-4-yl)methyl]-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		434.489	InChI=1S/C24H26N4O4/c1-15(30)27-12-24(13-27)14-28(23(31)16-6-8-25-9-7-16)20(11-29)22-21(24)18-5-4-17(32-3)10-19(18)26(22)2/h4-10,20,29H,11-14H2,1-3H3/t20-/m0/s1	C24H26N4O4	CC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)C5=CC=NC=C5	LRICTGYJZSQIRK-FQEVSTJZSA-N				lincs	LSM-39360;	;formula	C24H26N4O4
chebi:68384				flavalin A		rel-(1S,5S,6S,7S,8S,9R,11S)-5,6,8-trimethyl-10,14-dioxatetracyclo[7.4.1.0(1,6).0(7,11)]tetradec-2-ene	234.33400	C15H22O2	[H][C@@]12CC[C@@]34O[C@@]([H])(O1)[C@@H](C)[C@@]2([H])[C@]3(C)[C@@H](C)CC=C4	GTARSQGFXOXFHP-DJIVWJMOSA-N	InChI=1S/C15H22O2/c1-9-5-4-7-15-8-6-11-12(14(9,15)3)10(2)13(16-11)17-15/h4,7,9-13H,5-6,8H2,1-3H3/t9-,10-,11-,12+,13+,14-,15+/m0/s1	(1S*,2R*,3aS*,5aS,9S*,9aS*,9bS*)-1,9,9a-trimethyl-1,2,4,5,8,9,9a,9b-octahydro-3aH-2,5a-epoxynaphtho[2,1-b]furan		chebi:37407		pmid	21204521;	;formula	C15H22O2;	;reaxys	21306697
chebi:104285				1-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		498.619	InChI=1S/C26H38N6O4/c1-17(2)29-26(34)30-21-7-8-23-22(9-21)25(33)31(5)14-24(35-6)18(3)12-32(19(4)15-36-23)13-20-10-27-16-28-11-20/h7-11,16-19,24H,12-15H2,1-6H3,(H2,29,30,34)/t18-,19-,24-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3	DRUGZYWRQAVALM-KHCICDEESA-N	C26H38N6O4		chebi:24995		lincs	LSM-15650;	;formula	C26H38N6O4
chebi:63742				(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid		HRJXKKSJPNWKCP-UNXDAHLPSA-N	InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/b11-3+,16-6-/t12-,13-,19-/m0/s1	[H][C@@]1(CCC(=O)C(\\C)=C\\C=C(/O)C(O)=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]	(1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid	348.39030	(2Z,4E)-2-hydroxy-5-methyl-8-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]-6-oxoocta-2,4-dienoic acid	C19H24O6		chebi:29086		pmid	16151114;	;formula	C19H24O6
chebi:81094				kuraridinol		COc1cc(O)c(CC(CCC(C)(C)O)C(C)=C)c(O)c1C(=O)\\C=C\\c1ccc(O)cc1O	InChI=1S/C26H32O7/c1-15(2)17(10-11-26(3,4)32)12-19-22(30)14-23(33-5)24(25(19)31)20(28)9-7-16-6-8-18(27)13-21(16)29/h6-9,13-14,17,27,29-32H,1,10-12H2,2-5H3/b9-7+	C26H32O7	YXLKVASXUULQJH-VQHVLOKHSA-N	(2E)-1-{2,4-dihydroxy-3-[5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hexyl]-6-methoxyphenyl}-3-(2,4-dihydroxyphenyl)prop-2-en-1-one	456.52810		chebi:23086	chebi:25235		kegg	C17445;	;formula	C26H32O7;	;lipid_maps_instance	LMPK12120283;	;pmid	18175961;	;knapsack	C00007149;	;reaxys	2492527
chebi:22301				aldonic acid		aldonic acids	aldonic acid		chebi:33720	chebi:25384		formula	
chebi:119036				N-[(2S,3R,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide		C1C[C@H]([C@H](O[C@H]1CC(=O)NCC2=CC(=C(C=C2)Cl)Cl)CO)NC(=O)C3=CN=CC=C3	452.332	InChI=1S/C21H23Cl2N3O4/c22-16-5-3-13(8-17(16)23)10-25-20(28)9-15-4-6-18(19(12-27)30-15)26-21(29)14-2-1-7-24-11-14/h1-3,5,7-8,11,15,18-19,27H,4,6,9-10,12H2,(H,25,28)(H,26,29)/t15-,18-,19-/m1/s1	C21H23Cl2N3O4	AQOAQYOOWGGKER-ATZDWAIDSA-N				lincs	LSM-30485;	;formula	C21H23Cl2N3O4
chebi:68758				melinacidin IV		C30H40N6O8S4	11 alpha, 11'alpha-dihydroxychaetocin	VKHBENOWFYNLRF-LRYLNMQESA-N	[H]OC([H])([H])[C@@]12SS[C@@]3(N(C1=O)[C@]1([H])N([H])C4C([H])C([H])C([H])C([H])C4[C@@]1([C@]3([H])O[H])[C@@]13C4C([H])C([H])C([H])C([H])C4N([H])[C@]1([H])N1C(=O)[C@]4(SS[C@@]1(C(=O)N4C([H])([H])[H])[C@@]3([H])O[H])C([H])([H])O[H])C(=O)N2C([H])([H])[H]	InChI=1S/C30H40N6O8S4/c1-33-23(43)29-17(39)27(13-7-3-5-9-15(13)31-19(27)35(29)21(41)25(33,11-37)45-47-29)28-14-8-4-6-10-16(14)32-20(28)36-22(42)26(12-38)34(2)24(44)30(36,18(28)40)48-46-26/h13-20,31-32,37-40H,3-12H2,1-2H3/t13?,14?,15?,16?,17-,18-,19-,20+,25+,26+,27-,28+,29+,30+/m0/s1	740.93400				chemspider	188003;	;ctx	c6152;	;formula	C30H40N6O8S4
chebi:129456				LSM-41007		NYIRBEWLHVXNKD-KCZVDYSFSA-N	CCN(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=C(C=C2)C=CC)C(=O)CN3CCOCC3	387.517	InChI=1S/C22H33N3O3/c1-3-5-17-6-8-18(9-7-17)22-19(23-20(22)16-26)14-25(4-2)21(27)15-24-10-12-28-13-11-24/h3,5-9,19-20,22-23,26H,4,10-16H2,1-2H3/t19-,20-,22-/m1/s1	C22H33N3O3				lincs	LSM-41007;	;formula	C22H33N3O3
chebi:3426				Carnosifloside III		InChI=1S/C48H78O18/c1-22(20-61-42-40(59)38(57)35(54)29(65-42)21-62-43-39(58)36(55)33(52)27(18-49)63-43)9-8-10-23(2)24-15-16-46(5)30-13-11-25-26(48(30,7)31(51)17-47(24,46)6)12-14-32(45(25,3)4)66-44-41(60)37(56)34(53)28(19-50)64-44/h9,11,23-24,26-30,32-44,49-50,52-60H,8,10,12-21H2,1-7H3/b22-9+/t23-,24-,26-,27-,28-,29-,30+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44+,46+,47-,48+/m1/s1	C48H78O18	C[C@H](CC\\C=C(/C)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	UHWXBWBOPABGIG-XRSBSPCNSA-N	943.124	Carnosifloside III				cas	109985-92-4;	;kegg	C08791;	;knapsack	C00003680;	;formula	C48H78O18
chebi:27512		chebi:306	chebi:18646		(2R,3R)-2,3-dihydroxy-3-methylpentanoic acid		(2R,3R)-2,3-dihydroxy-3-methylvaleric acid	InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6+/m0/s1	148.15708	PDGXJDXVGMHUIR-UJURSFKZSA-N	CC[C@@](C)(O)[C@@H](O)C(O)=O	C6H12O4	4,5-dideoxy-3-C-methyl-D-erythro-pentonic acid	(2R,3R)-2,3-dihydroxy-3-methylpentanoic acid		chebi:35972		beilstein	1704353;	;pdbechem	DMV;	;kegg	C06007;	;formula	C6H12O4
chebi:117068				3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(methylthio)-4-imidazolone		C19H18N2O3S	354.425	FLLOKSLVUGLBJQ-UHFFFAOYSA-N	COC1=CC=C(C=C1)C=C2C(=O)N(C(=N2)SC)C3=CC=CC=C3OC	InChI=1S/C19H18N2O3S/c1-23-14-10-8-13(9-11-14)12-15-18(22)21(19(20-15)25-3)16-6-4-5-7-17(16)24-2/h4-12H,1-3H3				lincs	LSM-28515;	;formula	C19H18N2O3S
chebi:132593				monoisononyl phthalate		mono-7-methyloctyl phthalate	C17H24O4	292.371	RNCMBSSLYOAVRT-UHFFFAOYSA-N	1-(7-Methyloctyl) 1,2-benzenedicarboxylate	C1(=CC=CC=C1C(=O)OCCCCCCC(C)C)C(=O)O	1,2-benzenedicarboxylic acid monoisononyl ester	phthalic acid mono-7-methyloctyl ester	phthalic acid monoisononyl ester	InChI=1S/C17H24O4/c1-13(2)9-5-3-4-8-12-21-17(20)15-11-7-6-10-14(15)16(18)19/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,18,19)	1,2-Benzenedicarboxylic acid, 1-(7-methyloctyl) ester	2-{[(7-methyloctyl)oxy]carbonyl}benzoic acid	1,2-benzenedicarboxylic acid mono-7-methyloctyl ester		chebi:132610		cas	106610-61-1;	;pmid	25081008	24865398	25496010;	;formula	C17H24O4;	;reaxys	9784189
chebi:58940				ADP-D-galactose		589.34170	InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8+,9-,10+,11-,12-,15-,16?/m1/s1	WFPZSXYXPSUOPY-SCUCMHTESA-N	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O	C16H25N5O15P2	adenosine 5'-[3-(D-galactopyranosyl) dihydrogen diphosphate]				formula	C16H25N5O15P2
chebi:51956				DY-651		[Na+].[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O	C40H49N2NaO9S2	InChI=1S/C40H50N2O9S2.Na/c1-9-42-33-24-34-30(23-29(33)26(2)25-39(42,6)7)27(21-36(51-34)38(3,4)5)13-10-14-35-40(8,18-11-15-37(43)44)31-22-28(53(48,49)50)16-17-32(31)41(35)19-12-20-52(45,46)47;/h10,13-14,16-17,21-25H,9,11-12,15,18-20H2,1-8H3,(H2-,43,44,45,46,47,48,49,50);/q;+1/p-1	sodium 2-[3-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	SAEJOOFAQUZERL-UHFFFAOYSA-M	788.94500				formula	C40H49N2NaO9S2
chebi:95695				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,1-dimethyl-6-indolecarboxamide		KMYKLRXROVKHNJ-IECBHUPTSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)[C@H](C)CO	InChI=1S/C26H36N6O4/c1-18-14-31(19(2)16-33)25(34)6-5-10-32-22(13-27-28-32)17-36-24(18)15-30(4)26(35)21-8-7-20-9-11-29(3)23(20)12-21/h7-9,11-13,18-19,24,33H,5-6,10,14-17H2,1-4H3/t18-,19-,24+/m1/s1	C26H36N6O4	496.603		chebi:24995		lincs	LSM-7074;	;formula	C26H36N6O4
chebi:81135				Galanolactone		CC1(C)CCC[C@]2(C)[C@@H](C\\C=C3/CCOC3=O)[C@]3(CO3)CC[C@@H]12	C20H30O3	318.45040	InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)15(18)7-11-20(13-23-20)16(19)6-5-14-8-12-22-17(14)21/h5,15-16H,4,6-13H2,1-3H3/b14-5+/t15-,16+,19-,20+/m0/s1	MBPTXJNHCBXMBP-SDIIOJARSA-N	(+)-Galanolactone		chebi:37581		cas	115753-79-2;	;kegg	C17498;	;formula	C20H30O3
chebi:90622				4-phenylpyrimidine		C1=NC=CC(=N1)C2=CC=CC=C2	156.184	MKLQPIYLZMLAER-UHFFFAOYSA-N	4-phenylpyrimidine	6-Phenylpyrimidine	C10H8N2	InChI=1S/C10H8N2/c1-2-4-9(5-3-1)10-6-7-11-8-12-10/h1-8H				cas	3438-48-0;	;pdbechem	RW1;	;pmid	18794110;	;formula	C10H8N2;	;reaxys	112781
chebi:103692				N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		QUBNYOYZPRCGDK-DFIYOIEZSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	509.641	C28H39N5O4	InChI=1S/C28H39N5O4/c1-19-15-33(20(2)18-34)28(36)22-10-7-11-23(31-27(35)24-14-29-12-13-30-24)26(22)37-25(19)17-32(3)16-21-8-5-4-6-9-21/h7,10-14,19-21,25,34H,4-6,8-9,15-18H2,1-3H3,(H,31,35)/t19-,20+,25-/m0/s1		chebi:37622		lincs	LSM-15036;	;formula	C28H39N5O4
chebi:129142				4-(dimethylamino)-N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	YRAOJEGTHQJVGH-GYKHTSFTSA-N	C32H50N4O7S2	InChI=1S/C32H50N4O7S2/c1-23-20-36(24(2)22-37)32(39)27-19-26(33-45(40,41)31-13-10-18-44-31)14-15-28(27)43-25(3)11-7-8-17-42-29(23)21-35(6)30(38)12-9-16-34(4)5/h10,13-15,18-19,23-25,29,33,37H,7-9,11-12,16-17,20-22H2,1-6H3/t23-,24+,25+,29+/m0/s1	666.895		chebi:24995		lincs	LSM-40693;	;formula	C32H50N4O7S2
chebi:87180				ribulosamine 3-phosphate		D-1-aminoribulose 3-phosphate	D-ribulosamine 3-phosphate	OC[C@@H](O)[C@@H](OP(O)(O)=O)C(=O)CN([*])[*]	D-ribulosamine 3-phosphates	C5H10NO7PR2	ribulosamine 3-phosphates	D-1-aminoribulose 3-phosphates				formula	C5H10NO7PR2
chebi:50156				canrenoic acid		3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid	acidum canrenoicum	acido canrenoico	acide canrenoique	[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)CCC(O)=O)[C@]1([H])C=CC1=CC(=O)CC[C@]21C	canrenoic acid	C22H30O4	InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1	PBKZPPIHUVSDNM-WNHSNXHDSA-N	358.47120	17beta-hydroxy-3-oxo-21a-homopregna-4,6-dien-21a-oic acid		chebi:47909	chebi:25384		cas	4138-96-9;	;beilstein	6234486;	;formula	C22H30O4
chebi:122626				1-[(5S,6R,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		UUOIXUNLVHGQEP-PMAPCBKXSA-N	InChI=1S/C26H40N4O5/c1-16(2)27-26(33)28-20-9-10-21-22(12-20)35-15-18(4)30(24(31)11-19-7-8-19)13-17(3)23(34-6)14-29(5)25(21)32/h9-10,12,16-19,23H,7-8,11,13-15H2,1-6H3,(H2,27,28,33)/t17-,18-,23-/m1/s1	C26H40N4O5	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3	488.621		chebi:24995		lincs	LSM-34069;	;formula	C26H40N4O5
chebi:27597		chebi:2073	chebi:20587		3-(5-hydroxyindol-3-yl)pyruvic acid		5-hydroxyindolepyruvate	C11H9NO4	HKNXPMPZYQXTDD-UHFFFAOYSA-N	219.194	InChI=1S/C11H9NO4/c13-7-1-2-9-8(4-7)6(5-12-9)3-10(14)11(15)16/h1-2,4-5,12-13H,3H2,(H,15,16)	OC(=O)C(=O)Cc1c[nH]c2ccc(O)cc12	5-Hydroxyindolepyruvate		chebi:24810		kegg	C05646;	;formula	C11H9NO4
chebi:110480				2-[(1R,3S,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		519.565	C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCCC5=CC=CC=C5	OEYUNRREIFVABF-PJDAHJOFSA-N	InChI=1S/C29H30FN3O5/c30-23-8-4-5-9-24(23)33-29(36)32-19-10-11-25-21(14-19)22-15-20(37-26(17-34)28(22)38-25)16-27(35)31-13-12-18-6-2-1-3-7-18/h1-11,14,20,22,26,28,34H,12-13,15-17H2,(H,31,35)(H2,32,33,36)/t20-,22+,26+,28-/m0/s1	C29H30FN3O5				lincs	LSM-21927;	;formula	C29H30FN3O5
chebi:23136				chlorobenzoyl-CoA				chebi:22736	chebi:62048		formula	
chebi:132045				N-hexadecanoyltaurine(1-)		N-palmitoyltaurine(1-)	N-hexadecanoyl-taurine(1-)	C18H36NO4S	InChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23)/p-1	362.550	2-(hexadecanoylamino)ethane-1-sulfonate	N-hexadecanoyl-taurine	N-palmitoyl-taurine(1-)	C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCC	LPDJCYFKKSLKRO-UHFFFAOYSA-M		chebi:132040		pmid	17116739;	;formula	C18H36NO4S
chebi:82323				3,7-Dinitrofluoranthene		WAAHHGKGQYVTNS-UHFFFAOYSA-N	292.24570	[O-][N+](=O)c1cccc-2c1-c1cccc3c(ccc-2c13)[N+]([O-])=O	InChI=1S/C16H8N2O4/c19-17(20)13-8-7-10-9-3-2-6-14(18(21)22)16(9)12-5-1-4-11(13)15(10)12/h1-8H	C16H8N2O4				cas	105735-71-5;	;kegg	C19234;	;formula	C16H8N2O4
chebi:130653				(2S,3R)-2-(hydroxymethyl)-6-(1-oxopropyl)-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-1-carboxamide		C19H27N3O3	345.437	InChI=1S/C19H27N3O3/c1-4-16(24)21-11-19(12-21)17(14-8-6-5-7-9-14)15(10-23)22(19)18(25)20-13(2)3/h5-9,13,15,17,23H,4,10-12H2,1-3H3,(H,20,25)/t15-,17-/m1/s1	VTNWJIKWMRYGDU-NVXWUHKLSA-N	CCC(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)NC(C)C)CO)C3=CC=CC=C3				lincs	LSM-42202;	;formula	C19H27N3O3
chebi:97938				N-[2-[(2R,5S,6R)-5-(benzylsulfonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide		FGKXCNJDDMNFOM-QYZOEREBSA-N	InChI=1S/C20H30N2O5S/c23-13-19-18(22-28(25,26)14-15-5-2-1-3-6-15)10-9-17(27-19)11-12-21-20(24)16-7-4-8-16/h1-3,5-6,16-19,22-23H,4,7-14H2,(H,21,24)/t17-,18+,19+/m1/s1	C20H30N2O5S	C1CC(C1)C(=O)NCC[C@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)CC3=CC=CC=C3	410.529				lincs	LSM-9317;	;formula	C20H30N2O5S
chebi:104576				N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C31H45N3O5	ZJHDPNYYPDHDNF-HNFJUSDZSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C	539.707	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-33(4)5/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23+,24-,29+/m0/s1		chebi:24995		lincs	LSM-15940;	;formula	C31H45N3O5
chebi:113335				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		InChI=1S/C23H35N5O5S/c1-17-7-9-21(10-8-17)34(31,32)26(4)14-22-18(2)13-27(19(3)15-29)23(30)6-5-11-28-20(16-33-22)12-24-25-28/h7-10,12,18-19,22,29H,5-6,11,13-16H2,1-4H3/t18-,19-,22-/m1/s1	PBQVTRJHSYIUGU-WOIUINJBSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO	C23H35N5O5S	493.621		chebi:24995		lincs	LSM-24746;	;formula	C23H35N5O5S
chebi:51264				1,2,3-triazolidine		UUZJJNBYJDFQHL-UHFFFAOYSA-N	C2H7N3	InChI=1S/C2H7N3/c1-2-4-5-3-1/h3-5H,1-2H2	1,2,3-triazolidine	C1CNNN1	73.09720		chebi:51263		formula	C2H7N3
chebi:87150				9-methyldecanal		9-methyldecanal	WFWCBRYYFJNRNT-UHFFFAOYSA-N	170.292	JM081	InChI=1S/C11H22O/c1-11(2)9-7-5-3-4-6-8-10-12/h10-11H,3-9H2,1-2H3	C11H22O	CC(CCCCCCCC=O)C		chebi:35746		reaxys	6497017;	;formula	C11H22O
chebi:106846				1-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		InChI=1S/C29H45N5O6/c1-18-15-34(19(2)17-35)28(36)24-14-23(30-29(37)31-27-21(4)32-40-22(27)5)11-12-25(24)39-20(3)10-8-9-13-38-26(18)16-33(6)7/h11-12,14,18-20,26,35H,8-10,13,15-17H2,1-7H3,(H2,30,31,37)/t18-,19+,20+,26-/m0/s1	C29H45N5O6	559.699	YDWJBUOXSRVMJV-BJZAYRLRSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-18201;	;formula	C29H45N5O6
chebi:51286				tetracenequinones				chebi:51285		formula	
chebi:50720		chebi:34296	chebi:19705		2-methylnaphthalene		beta-Methylnaphthalene	2-Methylnaphthalene	QIMMUPPBPVKWKM-UHFFFAOYSA-N	InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3	C11H10	142.19710	Cc1ccc2ccccc2c1		chebi:50715		um-bbd_compid	c0699;	;kegg	C14098;	;formula	C11H10;	;cas	91-57-6;	;pmid	24440761	21478643	24117136	22002322	22324881;	;reaxys	906859
chebi:25185				menaquinones		C11H4O2R4(C5H8)n		chebi:26254		formula	C11H4O2R4(C5H8)n
chebi:73902				Gly-Gly-Ile		InChI=1S/C10H19N3O4/c1-3-6(2)9(10(16)17)13-8(15)5-12-7(14)4-11/h6,9H,3-5,11H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t6-,9-/m0/s1	C10H19N3O4	GGI	CC[C@H](C)[C@H](NC(=O)CNC(=O)CN)C(O)=O	Gly-Gly-L-Ile	glycylglycyl-L-isoleucine	XMPXVJIDADUOQB-RCOVLWMOSA-N	glycylglycylisoleucine	245.27560		chebi:47923		reaxys	6927964;	;formula	C10H19N3O4
chebi:81408				Grandifloric acid		InChI=1S/C20H30O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13?,14-,15-,16-,18+,19+,20+/m0/s1	C20H30O3	C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)C(=C)[C@@H]3O)C(O)=O	318.45040	GVGJRXSJJHLPGZ-WOBUGCKXSA-N				cas	22338-69-8;	;kegg	C17956;	;formula	C20H30O3
chebi:109312				N-[2,5-diethoxy-4-[[(2-methylpropylamino)-sulfanylidenemethyl]amino]phenyl]-2-furancarboxamide		NVFVOIKPRWVFFX-UHFFFAOYSA-N	CCOC1=CC(=C(C=C1NC(=O)C2=CC=CO2)OCC)NC(=S)NCC(C)C	InChI=1S/C20H27N3O4S/c1-5-25-17-11-15(23-20(28)21-12-13(3)4)18(26-6-2)10-14(17)22-19(24)16-8-7-9-27-16/h7-11,13H,5-6,12H2,1-4H3,(H,22,24)(H2,21,23,28)	405.513	C20H27N3O4S				lincs	LSM-20710;	;formula	C20H27N3O4S
chebi:117523				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C25H29N3O5	XVGJFJFVLUTQTK-FZIATNMDSA-N	451.516	InChI=1S/C25H29N3O5/c29-14-22-25-20(11-18(32-22)12-23(30)27-13-17-3-1-2-8-26-17)19-10-16(6-7-21(19)33-25)28-24(31)9-15-4-5-15/h1-3,6-8,10,15,18,20,22,25,29H,4-5,9,11-14H2,(H,27,30)(H,28,31)/t18-,20-,22+,25+/m0/s1	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=N5				lincs	LSM-28972;	;formula	C25H29N3O5
chebi:69731				xylarenone A, (rel)-		rel-(1aR,4R,7S,7aR,7bR)-4-Hydroxy-1a-(3-hydroxy-1-propen-2-yl)-7,7a-dimethyl-4,5,6,7,7a,7b-hexahydronaphtho[1,2-b]oxiren-2(1aH)-one	InChI=1S/C15H20O4/c1-8-4-5-11(17)10-6-12(18)15(9(2)7-16)13(19-15)14(8,10)3/h6,8,11,13,16-17H,2,4-5,7H2,1,3H3/t8-,11+,13+,14+,15-/m0/s1	[H][C@]12O[C@@]1(C(=C)CO)C(=O)C=C1[C@H](O)CC[C@H](C)[C@@]21C	264.31690	C15H20O4	PSGJCHLXOJTCGB-SXHPEXCUSA-N				pmid	21510613;	;formula	C15H20O4
chebi:28124		chebi:20264	chebi:1741		4,4'-methylene-bis-(2-chloroaniline)		4,4'-methanediylbis(2-chloroaniline)	MOCA	Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl	Methylenebis(chloroaniline)	IBOFVQJTBBUKMU-UHFFFAOYSA-N	InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2	C13H12Cl2N2	267.15400				wikipedia	4\,4'-Methylenebis(2-chloroaniline);	;kegg	C10999;	;formula	C13H12Cl2N2;	;cas	101-14-4;	;reaxys	1882318;	;pmid	21501672	19447850
chebi:132316				S-dodecanoyl-4'-phosphopantetheine		C23H45N2O8PS	lauroyl-4-phosphopantetheine	S-lauroyl-4-phosphopantetheine	MVHUOSAYFQKAMT-NRFANRHFSA-N	S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] dodecanethioate	InChI=1S/C23H45N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-20(27)35-17-16-24-19(26)14-15-25-22(29)21(28)23(2,3)18-33-34(30,31)32/h21,28H,4-18H2,1-3H3,(H,24,26)(H,25,29)(H2,30,31,32)/t21-/m0/s1	S-dodecanoyl-D-pantetheine 4'-phosphate	C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCCCCCC	S-lauroyl-D-pantetheine 4'-phosphate	540.653	dodecanoyl-4'-phosphopantetheine		chebi:132310		formula	C23H45N2O8PS
chebi:9986				vinclozolin		3-(3,5-Dichlorophenyl)-5-methyl-5-vinyl-1,3-oxazolidine-2,4-dione	N-3,5-Dichlorophenyl-5-methyl-5-vinyl-1,3-oxazolidine-2,4-dione	Vinclozoline	Vinchlozoline	(RS)-vinclozolin	rac-vinclozolin	rac-3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-2,4-oxazolidinedione	racemic vinclozolin	3-(3,5-Dichlorophenyl)-5-ethenyl-5-methyl-2,4-oxazolidinedione	(+-)-vinclozolin		chebi:87197		wikipedia	Vinclozolin;	;pesticides	vinclozolin;	;kegg	C10981;	;cas	50471-44-8;	;reaxys	8331312	1080192;	;pmid	25324206	24497202	24388192	25190560	24072643	24333988	25161548	24636578	25111804	25019461	24995616	25051444
chebi:17589		chebi:19980	chebi:11768		3-chloro-cis,cis-muconate(2-)		C6H3ClO4	InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+	[O-]C(=O)\\C=C/C(Cl)=C\\C([O-])=O	3-chloro-cis,cis-muconate	(2E,4Z)-3-chlorohexa-2,4-dienedioate	ICMVYBXQDUXEEE-BXTBVDPRSA-L	174.53832		chebi:38411		beilstein	3606608;	;um-bbd_compid	c0297;	;formula	C6H3ClO4
chebi:47404				adenosin-5'-yl (2R,3S,4S)-5-[(3R,3aS,7aR)-10,11-dimethyl-1,4,6-trioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate		InChI=1S/C36H43N9O16P2/c1-16-8-20-21(9-17(16)2)45-25(48)10-19(18-6-4-3-5-7-18)36(45)33(41-35(53)42-34(36)52)43(20)11-22(46)27(49)23(47)12-58-62(54,55)61-63(56,57)59-13-24-28(50)29(51)32(60-24)44-15-40-26-30(37)38-14-39-31(26)44/h3-9,14-15,19,22-24,27-29,32-33,46-47,49-51H,10-13H2,1-2H3,(H,54,55)(H,56,57)(H2,37,38,39)(H2,41,42,52,53)/t19-,22+,23-,24-,27+,28-,29-,32-,33-,36+/m1/s1	C36H43N9O16P2	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(3R,3aS,7aR)-10,11-dimethyl-1,4,6-trioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)	[H]O[C@]([H])(C([H])([H])O[P@@](=O)(O[H])O[P@](=O)(O[H])OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c(nc([H])nc23)N([H])[H])[C@]([H])(O[H])[C@]1([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])N1c2c([H])c(c(c([H])c2N2C(=O)C([H])([H])[C@]([H])(c3c([H])c([H])c([H])c([H])c3[H])[C@]22C(=O)N([H])C(=O)N([H])[C@]12[H])C([H])([H])[H])C([H])([H])[H]	[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[(3R,3AS,7AR)-10,11-DIMETHYL-1,4,6-TRIOXO-3-PHENYL-2,3,5,6,7,7A-HEXAHYDRO-1H-BENZO[G]PYRROLO[2,1-E]PTERIDIN-8(4H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN DIPHOSPHATE	QWOOVYWBGZGGNV-ITRBMUPBSA-N	919.72520		chebi:47885		pdbechem	FA9;	;formula	C36H43N9O16P2
chebi:30987				1-aminocyclopropylphosphonic acid		1-aminocyclopropylphosphonic acid	WKCJTSHOKDLADL-UHFFFAOYSA-N	137.07432	InChI=1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)	NC1(CC1)P(O)(O)=O	C3H8NO3P				beilstein	6384855;	;reaxys	6384855;	;formula	C3H8NO3P
chebi:77122				1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol)		JEFIPDXUAUIVAD-AJQTZOPKSA-N	1-hexadecanoyl-2-dodecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	InChI=1S/C34H67O10P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-17-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,39,40)/t31-,32+/m0/s1	(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-(dodecanoyloxy)propyl hexadecanoate	666.86350	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC	PG(16:0/12:0)	C34H67O10P		chebi:64961	chebi:87659		formula	C34H67O10P;	;lipid_maps_instance	LMGP04010025
chebi:107166				N'-[(3,5-dimethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2-(2-furanyl)-4-quinolinecarbohydrazide		417.415	BMFGTQGCMBDKSK-UHFFFAOYSA-N	InChI=1S/C23H19N3O5/c1-29-20-10-14(11-21(30-2)22(20)27)13-24-26-23(28)16-12-18(19-8-5-9-31-19)25-17-7-4-3-6-15(16)17/h3-13,24H,1-2H3,(H,26,28)	COC1=CC(=CNNC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CO4)C=C(C1=O)OC	C23H19N3O5				lincs	LSM-18520;	;formula	C23H19N3O5
chebi:84250				4-methylundecane		InChI=1S/C12H26/c1-4-6-7-8-9-11-12(3)10-5-2/h12H,4-11H2,1-3H3	CCCCCCCC(C)CCC	4-methylundecane	KNMXZGDUJVOTOC-UHFFFAOYSA-N	C12H26	170.33480		chebi:18310		reaxys	1731753;	;formula	C12H26;	;pmid	25518943
chebi:94815				9-(1-methyl-4-pyrazolyl)-1-[1-(1-oxoprop-2-enyl)-2,3-dihydroindol-6-yl]-2-benzo[h][1,6]naphthyridinone		RTRNJQOBEOISFQ-UHFFFAOYSA-N	InChI=1S/C27H21N5O2/c1-3-25(33)31-11-10-17-4-7-21(13-24(17)31)32-26(34)9-6-19-14-28-23-8-5-18(12-22(23)27(19)32)20-15-29-30(2)16-20/h3-9,12-16H,1,10-11H2,2H3	CN1C=C(C=N1)C2=CC3=C4C(=CN=C3C=C2)C=CC(=O)N4C5=CC6=C(CCN6C(=O)C=C)C=C5	447.489	C27H21N5O2				lincs	LSM-6019;	;formula	C27H21N5O2
chebi:127955				LSM-39511		C25H28N2O3	PXRWFIGLNIQOHC-GGAORHGYSA-N	InChI=1S/C25H28N2O3/c1-3-8-18-11-13-19(14-12-18)23-21(15-28)27(22(29)4-2)25(23)16-26(17-25)24(30)20-9-6-5-7-10-20/h3,5-14,21,23,28H,4,15-17H2,1-2H3/t21-,23+/m1/s1	CCC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3=CC=CC=C3)C4=CC=C(C=C4)C=CC)CO	404.502				lincs	LSM-39511;	;formula	C25H28N2O3
chebi:29569				DMG-MINO		DMG-MINO	9-(N,N-Dimethylglycylamido)minocycline	557.597	C27H35N5O8	CN(C)CC(=O)Nc1cc(N(C)C)c2C[C@H]3C[C@H]4[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]4(O)C(O)=C3C(=O)c2c1O	InChI=1S/C27H35N5O8/c1-30(2)10-16(33)29-14-9-15(31(3)4)12-7-11-8-13-20(32(5)6)23(36)19(26(28)39)25(38)27(13,40)24(37)17(11)22(35)18(12)21(14)34/h9,11,13,20,34,36-37,40H,7-8,10H2,1-6H3,(H2,28,39)(H,29,33)/t11-,13-,20-,27-/m0/s1	CTFJMTPWQZXWGH-ISIOAQNYSA-N				cas	151922-16-6;	;kegg	C12011;	;formula	C27H35N5O8
chebi:118232				2-[(2R,5S,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]-N-(2-pyridin-4-ylethyl)acetamide		InChI=1S/C21H26FN3O5S/c22-16-1-4-18(5-2-16)31(28,29)25-19-6-3-17(30-20(19)14-26)13-21(27)24-12-9-15-7-10-23-11-8-15/h1-2,4-5,7-8,10-11,17,19-20,25-26H,3,6,9,12-14H2,(H,24,27)/t17-,19+,20+/m1/s1	451.514	DSHMBJFFZMCEDJ-HOJAQTOUSA-N	C21H26FN3O5S	C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NS(=O)(=O)C3=CC=C(C=C3)F				lincs	LSM-29681;	;formula	C21H26FN3O5S
chebi:117463				2-[(1S,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		C27H26F2N2O6S	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC(=CC=C5)F	544.569	IOAZXSSJEHBWSP-BQLGRQSHSA-N	InChI=1S/C27H26F2N2O6S/c28-17-4-7-21(8-5-17)38(34,35)31-19-6-9-24-22(11-19)23-12-20(36-25(15-32)27(23)37-24)13-26(33)30-14-16-2-1-3-18(29)10-16/h1-11,20,23,25,27,31-32H,12-15H2,(H,30,33)/t20-,23-,25+,27+/m1/s1		chebi:35358		lincs	LSM-28912;	;formula	C27H26F2N2O6S
chebi:33167				sodium iodide		149.89424	[Na+].[I-]	InChI=1S/HI.Na/h1H;/q;+1/p-1	NaI	Sodium monoiodide	INa	sodium iodide	FVAUCKIRQBBSSJ-UHFFFAOYSA-M				cas	7681-82-5;	;kegg	D04874	C14042;	;gmelin	13715;	;formula	INa
chebi:112832				2-[2-[2-[[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-4-oxo-5-thiazolyl]acetic acid		447.894	UDKPBBQVEDZQNJ-UHFFFAOYSA-N	COC1=C(C=C(C=C1)C=NNC2=NC(=O)C(S2)CC(=O)O)OCC3=CC=CC=C3Cl	InChI=1S/C20H18ClN3O5S/c1-28-15-7-6-12(8-16(15)29-11-13-4-2-3-5-14(13)21)10-22-24-20-23-19(27)17(30-20)9-18(25)26/h2-8,10,17H,9,11H2,1H3,(H,25,26)(H,23,24,27)	C20H18ClN3O5S		chebi:51683		lincs	LSM-24242;	;formula	C20H18ClN3O5S
chebi:47812				(1S)-1,25-dihydroxy-24-oxocalciol		1alpha,25-dihydroxy-24-oxovitamin D3	24-oxo-1alpha,25(OH)2D3	1,25-Dihydroxy-24-oxo-vitamin D3	InChI=1S/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-24,28-29,31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,27-/m1/s1	[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCC(=O)C(C)(C)O	430.61998	24-Keto-1,25-dihydroxyvitamin D3	(1S,3R,5Z,7E)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-24-one	24-Kdhvd3	C27H42O4	24-oxo-1alpha,25-dihydroxyvitamin D3	1,25-Dihydroxy-24-oxocholecalciferol	24-oxo-1alpha,25-dihydroxycholecalciferol	(1S)-1,25-dihydroxy-24-oxocalciol	1alpha,25-dihydroxy-24-oxocholecalciferol	BWFQMABKLLTETH-YGQRWWDYSA-N		chebi:47806		beilstein	6005336;	;cas	76338-50-6;	;formula	C27H42O4;	;lipid_maps_instance	LMST03020186
chebi:48427		chebi:21703	chebi:7273		N-formimidoyl-L-aspartic acid		InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1	N-methanimidoyl-L-aspartic acid	N-Formimino-L-aspartate	(2S)-2-(methanimidamido)butanedioic acid	C5H8N2O4	N-Formimidoyl-L-aspartate	N-formimidoyl-L-aspartic acid	[H]C(=N)N[C@@H](CC(O)=O)C(O)=O	XTPIFIMCFHNJOH-VKHMYHEASA-N	160.12810		chebi:66873		pdbechem	NFQ;	;kegg	C03409;	;formula	C5H8N2O4;	;beilstein	1708868;	;reaxys	1708868;	;pmid	13449062
chebi:111049				N-[(3S,9R,10R)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C35H52N4O6	InChI=1S/C35H52N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-34(42)28-14-8-7-9-15-28)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)33(41)16-12-19-37(4)5/h7-9,14-15,17-18,21,25-27,32,40H,10-13,16,19-20,22-24H2,1-6H3,(H,36,42)/t25-,26+,27+,32+/m1/s1	ZMTJRORPEDZKCY-ZPCULFKHSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	624.812		chebi:24995		lincs	LSM-22492;	;formula	C35H52N4O6
chebi:105848				9-ethyl-1,2,4,5-tetrazaspiro[5.5]undecane-3-thione		CCC1CCC2(CC1)NNC(=S)NN2	YGDFYTXKTIMKDV-UHFFFAOYSA-N	C9H18N4S	214.332	InChI=1S/C9H18N4S/c1-2-7-3-5-9(6-4-7)12-10-8(14)11-13-9/h7,12-13H,2-6H2,1H3,(H2,10,11,14)				lincs	LSM-17209;	;formula	C9H18N4S
chebi:31573				Ethyl loflazepate		C18H14ClFN2O3	Ethyl loflazepate				cas	29177-84-2;	;kegg	D01293;	;formula	C18H14ClFN2O3
chebi:17432		chebi:12751	chebi:22073	chebi:8971		S(8)-succinyldihydrolipoamide		S-succinyldihydrolipoamide	C12H21NO4S2	KWKBJWYJJBQOAE-UHFFFAOYSA-N	S-Succinyldihydrolipoamide	NC(=O)CCCCC(S)CCSC(=O)CCC(O)=O	307.43148	InChI=1S/C12H21NO4S2/c13-10(14)4-2-1-3-9(18)7-8-19-12(17)6-5-11(15)16/h9,18H,1-8H2,(H2,13,14)(H,15,16)	4-[(8-amino-8-oxo-3-sulfanyloctyl)sulfanyl]-4-oxobutanoic acid		chebi:23750		kegg	C01169;	;formula	C12H21NO4S2
chebi:105674				(3aS,5S,9aS)-2-[(2-methylphenyl)methyl]-5-(1-methyl-3-phenyl-4-pyrazolyl)-3a,4,5,7,8,9-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one		C27H30N4O	426.554	CC1=CC=CC=C1CN2C[C@@H]3C[C@H](N4[C@@]3(C2=O)CCC4)C5=CN(N=C5C6=CC=CC=C6)C	DTXAXMOJMCSHIW-DPPGTGKWSA-N	InChI=1S/C27H30N4O/c1-19-9-6-7-12-21(19)16-30-17-22-15-24(31-14-8-13-27(22,31)26(30)32)23-18-29(2)28-25(23)20-10-4-3-5-11-20/h3-7,9-12,18,22,24H,8,13-17H2,1-2H3/t22-,24-,27-/m0/s1				lincs	LSM-17037;	;formula	C27H30N4O
chebi:127512				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		YNYUVEOCZHZCOQ-RHGYRFJNSA-N	536.624	InChI=1S/C28H36N6O5/c1-17-13-34(18(2)16-35)27(36)22-7-6-8-23(30-28(37)31-25-19(3)32-39-20(25)4)26(22)38-24(17)15-33(5)14-21-9-11-29-12-10-21/h6-12,17-18,24,35H,13-16H2,1-5H3,(H2,30,31,37)/t17-,18+,24-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	C28H36N6O5		chebi:35618		lincs	LSM-39070;	;formula	C28H36N6O5
chebi:94692				N-(3-aminopropyl)-N-[(1R)-1-[7-chloro-4-oxo-3-(phenylmethyl)-2-quinazolinyl]-2-methylpropyl]-4-methylbenzamide		C30H33ClN4O2	517.063	CC1=CC=C(C=C1)C(=O)N(CCCN)[C@@H](C2=NC3=C(C=CC(=C3)Cl)C(=O)N2CC4=CC=CC=C4)C(C)C	QJZRFPJCWMNVAV-HHHXNRCGSA-N	InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1		chebi:22702		lincs	LSM-5732;	;formula	C30H33ClN4O2
chebi:28674		chebi:9491	chebi:26927		tetryzoline		2-(1,2,3,4-Tetrahydro-1-naphthyl)-2-imidazoline	200.27962	Tetryzoline	tetryzoline	Tetrahydrozoline	2-Tetralin-1-yl-4,5-dihydro-1H-imidazole	C13H16N2	tetryzolina	InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)	teetryzoline	BYJAVTDNIXVSPW-UHFFFAOYSA-N	C1CC(C2=NCCN2)c2ccccc2C1	2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole	tetryzolinum	4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-imidazole				wikipedia	Tetrahydrozoline;	;cas	84-22-0;	;lincs	LSM-1430;	;kegg	C07912	D08578;	;formula	C13H16N2;	;beilstein	11442
chebi:93956				2-[(3-carboxy-1-oxopropyl)amino]benzoic acid		InChI=1S/C11H11NO5/c13-9(5-6-10(14)15)12-8-4-2-1-3-7(8)11(16)17/h1-4H,5-6H2,(H,12,13)(H,14,15)(H,16,17)	C11H11NO5	237.209	C1=CC=C(C(=C1)C(=O)O)NC(=O)CCC(=O)O	OGPDRYVIHAFSNL-UHFFFAOYSA-N		chebi:48470		lincs	LSM-4537;	;formula	C11H11NO5
chebi:77334				omega-6 unsaturated fatty acyl-CoA(4-)		n-6 UFA-CoA(4-)	C22H31N7O17P3SR	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O		chebi:77632		formula	C22H31N7O17P3SR
chebi:100641				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		CZFNYPFIGBHAGJ-QZTZHPFYSA-N	InChI=1S/C26H34N4O5/c1-17-14-30(25(32)13-20-8-6-7-11-27-20)18(2)16-35-23-12-21(28-19(3)31)9-10-22(23)26(33)29(4)15-24(17)34-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,28,31)/t17-,18-,24-/m1/s1	482.573	C26H34N4O5	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3		chebi:24995		lincs	LSM-12015;	;formula	C26H34N4O5
chebi:115858				2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		435.558	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@H]1C)C)OC)C	InChI=1S/C23H37N3O5/c1-7-10-26-12-16(2)21(30-6)13-25(4)23(28)19-9-8-18(24-22(27)15-29-5)11-20(19)31-14-17(26)3/h8-9,11,16-17,21H,7,10,12-15H2,1-6H3,(H,24,27)/t16-,17-,21+/m1/s1	C23H37N3O5	CBUFPLKBNRJCSB-LZJOCLMNSA-N		chebi:24995		lincs	LSM-27315;	;formula	C23H37N3O5
chebi:122140				2-(3,4-diethoxyphenyl)-5-(2-furanyl)-1,3,4-oxadiazole		OIJQVHJDZUDXCL-UHFFFAOYSA-N	300.310	CCOC1=C(C=C(C=C1)C2=NN=C(O2)C3=CC=CO3)OCC	InChI=1S/C16H16N2O4/c1-3-19-12-8-7-11(10-14(12)20-4-2)15-17-18-16(22-15)13-6-5-9-21-13/h5-10H,3-4H2,1-2H3	C16H16N2O4		chebi:35618		lincs	LSM-33583;	;formula	C16H16N2O4
chebi:95856				LSM-7235		FQANFRRZYSNNGV-VHFRWLAGSA-N	514.616	C30H34N4O4	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)CC3=CN=CC=C3)C=CC4=CC=CC=C4)[C@H](C)CO	InChI=1S/C30H34N4O4/c1-21-18-34(22(2)20-35)30(37)26-14-25(12-11-23-8-5-4-6-9-23)17-32-29(26)38-27(21)19-33(3)28(36)15-24-10-7-13-31-16-24/h4-14,16-17,21-22,27,35H,15,18-20H2,1-3H3/t21-,22-,27-/m1/s1				lincs	LSM-7235;	;formula	C30H34N4O4
chebi:124361				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		466.574	InChI=1S/C26H34N4O4/c1-17-13-30(18(2)16-31)26(33)22-12-21(28-25(32)20-4-5-20)6-7-23(22)34-24(17)15-29(3)14-19-8-10-27-11-9-19/h6-12,17-18,20,24,31H,4-5,13-16H2,1-3H3,(H,28,32)/t17-,18+,24+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	QDSHHCHLIAQNJH-HOOSLVGPSA-N	C26H34N4O4				lincs	LSM-35803;	;formula	C26H34N4O4
chebi:29852		chebi:25221	chebi:6865		methylarsonic acid		monomethylarsonic acid	methanearsonic acid	MAA	methylarsonic acid	InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)	139.97020	C[As](O)(O)=O	QYPPRTNMGCREIM-UHFFFAOYSA-N	MeAsO(OH)2	CH5AsO3	Methylarsonic acid				cas	124-58-3;	;beilstein	1739373;	;kegg	C07294;	;gmelin	1316748;	;formula	CH5AsO3
chebi:98205				3-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		C18H18FN3O4S	C1=CC(=CC(=C1)F)C(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NC3=NC=CS3	391.418	InChI=1S/C18H18FN3O4S/c19-12-3-1-2-11(8-12)17(25)21-14-5-4-13(26-15(14)10-23)9-16(24)22-18-20-6-7-27-18/h1-8,13-15,23H,9-10H2,(H,21,25)(H,20,22,24)/t13-,14-,15-/m0/s1	UCAVQNBXNWPRQF-KKUMJFAQSA-N				lincs	LSM-9584;	;formula	C18H18FN3O4S
chebi:72748				3-amino-3-deoxy-6-O-phosphono-D-glucopyranose(1-)		FNLHPZUNSZDBLN-CBPJZXOFSA-M	3-ammonio-3-deoxy-6-O-phosphonato-D-glucopyranose	[NH3+][C@@H]1[C@@H](O)C(O)O[C@H](COP([O-])([O-])=O)[C@H]1O	D-kanosamine 6-phosphate(1-)	258.14310	InChI=1S/C6H14NO8P/c7-3-4(8)2(1-14-16(11,12)13)15-6(10)5(3)9/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3+,4-,5-,6?/m1/s1	kanosamine 6-phosphate(1-)	D-kanosamine 6-phosphate	C6H13NO8P				metacyc	CPD-10225;	;formula	C6H13NO8P
chebi:7495				nefazodone hydrochloride		506.46800	1-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-3-ethyl-4-(2-phenoxyethyl)-delta(sup 2)-1,2,4-triazolin-5-one monohydrochloride	Cl.CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CCOc1ccccc1	C25H32ClN5O2.HCl	C25H33Cl2N5O2	Nefazodone HCl	DYCKFEBIOUQECE-UHFFFAOYSA-N	InChI=1S/C25H32ClN5O2.ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H	2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-ethyl-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one hydrochloride				beilstein	4636943;	;drugbank	DB01149;	;kegg	D00819;	;formula	C25H32ClN5O2.HCl	C25H33Cl2N5O2;	;cas	82752-99-6
chebi:32215				thiamphenicol		C12H15Cl2NO5S	InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1	Thiamphenicol	CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl	Thiocymetin (TN)	356.22264	Armai (TN)	D-(+)-threo-2,2-Dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-(methylsulfonyl)phenethyl)acetamide	(+)-Thiamphenicol	2,2-dichloro-N-{(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl}acetamide	OTVAEFIXJLOWRX-NXEZZACHSA-N		chebi:29347		pdbechem	TH8;	;kegg	C12853	D01407;	;formula	C12H15Cl2NO5S;	;cas	15318-45-3;	;drugbank	DB08621;	;lincs	LSM-5858
chebi:106813				1-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C30H50N4O5	546.743	InChI=1S/C30H50N4O5/c1-20(2)31-30(37)32-25-12-13-27-26(15-25)29(36)34(22(4)19-35)16-21(3)28(18-33(6)17-24-10-11-24)38-14-8-7-9-23(5)39-27/h12-13,15,20-24,28,35H,7-11,14,16-19H2,1-6H3,(H2,31,32,37)/t21-,22+,23-,28+/m0/s1	NMRMJZSCUHLPQY-WYNJNVBPSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CC3		chebi:24995		lincs	LSM-18168;	;formula	C30H50N4O5
chebi:106849				N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide		594.765	C29H46N4O7S	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C	PQVSIMSGGSSCRI-WFQVPWNOSA-N	InChI=1S/C29H46N4O7S/c1-19-16-33(20(2)18-34)29(35)25-15-24(31(6)7)12-13-26(25)39-21(3)11-9-10-14-38-27(19)17-32(8)41(36,37)28-22(4)30-40-23(28)5/h12-13,15,19-21,27,34H,9-11,14,16-18H2,1-8H3/t19-,20+,21-,27-/m0/s1		chebi:24995		lincs	LSM-18204;	;formula	C29H46N4O7S
chebi:81399				Formylphosphonate		OP(O)(=O)C=O	Phosphonoformaldehyde	InChI=1S/CH3O4P/c2-1-6(3,4)5/h1H,(H2,3,4,5)	DEBRGDVXKPMWQZ-UHFFFAOYSA-N	Formylphosphonic acid	110.00590	CH3O4P		chebi:15732		kegg	C17943;	;formula	CH3O4P
chebi:97810				LSM-9189		C24H32N2O5S	460.588	InChI=1S/C24H32N2O5S/c1-17-13-26(18(2)15-27)24(28)22-12-8-7-11-21(22)20-10-6-5-9-19(20)16-31-23(17)14-25(3)32(4,29)30/h5-12,17-18,23,27H,13-16H2,1-4H3/t17-,18+,23-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	UZINPKAPIFGTKL-IXFSTUDKSA-N				lincs	LSM-9189;	;formula	C24H32N2O5S
chebi:68229				pinselin		COC(=O)c1c(O)ccc2oc3cc(C)cc(O)c3c(=O)c12	TWQNCGDOHUNFFU-UHFFFAOYSA-N	C16H12O6	InChI=1S/C16H12O6/c1-7-5-9(18)12-11(6-7)22-10-4-3-8(17)13(16(20)21-2)14(10)15(12)19/h3-6,17-18H,1-2H3	methyl 2,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate	300.26290		chebi:33308	chebi:51149		cas	476-53-9;	;reaxys	305759;	;formula	C16H12O6;	;pmid	21718031
chebi:17840		chebi:14455	chebi:5919	chebi:24830		indoxyl		PCKPVGOLPKLUHR-UHFFFAOYSA-N	InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H	Oc1c[nH]c2ccccc12	1H-indol-3-ol	Indoxyl	C8H7NO	133.14730				cas	480-93-3;	;kegg	C05658;	;reaxys	3028;	;formula	C8H7NO
chebi:53670				cefotaxime(1-)		InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/b20-9-/t10-,14-/m1/s1	3-(acetoxymethyl)-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3,4-didehydrocepham-4-carboxylate	C16H16N5O7S2	454.45800	[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O	GPRBEKHLDVQUJE-QSWIMTSFSA-M	(6R,7R)-3-(acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate		chebi:52440		beilstein	8174207;	;gmelin	1794119;	;reaxys	8174207;	;formula	C16H16N5O7S2
chebi:110927				(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		AHFPIWRBAUHSCU-KGYLXKDPSA-N	435.601	InChI=1S/C24H41N3O4/c1-17-15-27(18(2)16-28)24(29)21-13-20(26(5)6)10-11-22(21)31-19(3)9-7-8-12-30-23(17)14-25-4/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18-,19-,23-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CNC	C24H41N3O4		chebi:24995		lincs	LSM-22371;	;formula	C24H41N3O4
chebi:113424				1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea		HFDOIJULVRDPRU-TVZXLZGTSA-N	C28H43N7O4	541.687	InChI=1S/C28H43N7O4/c1-21-16-35(22(2)19-36)27(37)8-7-15-34-17-24(30-31-34)20-39-26(21)18-32(3)28(38)29-23-9-11-25(12-10-23)33-13-5-4-6-14-33/h9-12,17,21-22,26,36H,4-8,13-16,18-20H2,1-3H3,(H,29,38)/t21-,22+,26-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-24834;	;formula	C28H43N7O4
chebi:50079				2,2':3',2''-terthiophene		248.38992	SBVKMIQOXJYJIM-UHFFFAOYSA-N	2,2':3',2''-terthiophene	c1csc(c1)-c1ccsc1-c1cccs1	C12H8S3	InChI=1S/C12H8S3/c1-3-10(13-6-1)9-5-8-15-12(9)11-4-2-7-14-11/h1-8H		chebi:50077		beilstein	4431389;	;formula	C12H8S3
chebi:97470				methyl 2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate		COC1=CC=CC=C1S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)OC)O	WAKYUTRBASZCGN-PNBKFKSVSA-N	429.486	InChI=1S/C19H27NO8S/c1-25-16-5-3-4-6-18(16)29(23,24)20-10-13(21)11-27-12-17-15(20)8-7-14(28-17)9-19(22)26-2/h3-6,13-15,17,21H,7-12H2,1-2H3/t13-,14-,15+,17-/m1/s1	C19H27NO8S		chebi:35358		lincs	LSM-8849;	;formula	C19H27NO8S
chebi:17931		chebi:12599	chebi:12511	chebi:7294	chebi:21734		N-hydroxy-2-acetamidofluorene		C15H13NO2	Fluorenyl-2-acethydroxamic acid	Hydroxyacetylaminofluorene	2-(N-Hydroxyacetamido)fluorene	N-Fluoren-2-ylacetohydroxamic acid	InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3	N-Hydroxy-N-acetyl-2-aminofluorene	239.26926	SOKUIEGXJHVFDV-UHFFFAOYSA-N	N-Hydroxy-2-acetamidofluorene	CC(=O)N(O)c1ccc-2c(Cc3ccccc-23)c1	N-(9H-fluoren-2-yl)-N-hydroxyacetamide	N-hydroxy-2-acetamidofluorene	2-(N-Acetylhydroxylamino)fluorene				cas	53-95-2;	;kegg	C03954;	;formula	C15H13NO2
chebi:41308		chebi:3034	chebi:41306		benzophenone		benzoylbenzene	InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H	benzophenone	182.21790	RWCCWEUUXYIKHB-UHFFFAOYSA-N	alpha-oxoditane	C13H10O	DIPHENYLMETHANONE	Benzophenone	O=C(c1ccccc1)c1ccccc1	diphenylmethanone	Ph2CO	alpha-oxodiphenylmethane	Diphenyl ketone		chebi:22726		wikipedia	Benzophenone;	;beilstein	1238185;	;pdbechem	BZQ;	;kegg	C06354;	;hmdb	HMDB32049;	;gmelin	4256;	;formula	C13H10O	182.21790;	;cas	119-61-9;	;drugbank	DB01878;	;pmid	21277784	21238557	20534002	17439666	21919502	19939518;	;reaxys	1238185
chebi:82698				suvorexant		BELSOMRA	InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1	MK4305	C23H23ClN6O2	C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1	450.92100	[(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone	JYTNQNCOQXFQPK-MRXNPFEDSA-N	MK 4305	MK-4305				wikipedia	Suvorexant;	;kegg	D10082;	;formula	C23H23ClN6O2;	;cas	1030377-33-3;	;pmid	25299902	24488306	24368893	25291725	25231363	25197807	23372274	24757363	23692283	25227290	24680372	24550770	25167596;	;reaxys	18339082
chebi:105595				3-[5-(4-fluorophenyl)-1-(2-furanylmethyl)-2-pyrrolyl]propanoic acid		InChI=1S/C18H16FNO3/c19-14-5-3-13(4-6-14)17-9-7-15(8-10-18(21)22)20(17)12-16-2-1-11-23-16/h1-7,9,11H,8,10,12H2,(H,21,22)	313.324	C1=COC(=C1)CN2C(=CC=C2C3=CC=C(C=C3)F)CCC(=O)O	JPHMJMCBMUYUOS-UHFFFAOYSA-N	C18H16FNO3				lincs	LSM-16958;	;formula	C18H16FNO3
chebi:59224				cetrorelix		cetrorelix	CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O	1431.03800	InChI=1S/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1	cetrorelixum	SBNPWPIBESPSIF-MHWMIDJBSA-N	N-acetyl-3-(naphthalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-L-tyrosyl-N(5)-carbamoyl-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide	C70H92ClN17O14		chebi:25676		wikipedia	Cetrorelix;	;cas	120287-85-6;	;kegg	D07665;	;formula	C70H92ClN17O14;	;patent	US4800191	EP299402;	;beilstein	5860649;	;drugbank	DB00050
chebi:63108				arformoterol fumarate		InChI=1S/2C19H24N2O4.C4H4O4/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-,19+;/m11./s1	804.88190	bis[(2R)-N-{(2R)-2-[3-(formylamino)-4-hydroxyphenyl]-2-hydroxyethyl}-1-(4-methoxyphenyl)propan-2-aminium] (2E)-but-2-enedioate	N-{2-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide (2E)-but-2-enedioate	(R,R)-formoterol fumarate	OBRNDARFFFHCGE-QDSVTUBZSA-N	C42H52N4O12	OC(=O)\\C=C\\C(O)=O.[H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1.[H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1				formula	C42H52N4O12
chebi:109620				2-hydroxy-N-[[5-(3-nitrophenyl)-2-furanyl]methylideneamino]benzamide		351.314	C18H13N3O5	InChI=1S/C18H13N3O5/c22-16-7-2-1-6-15(16)18(23)20-19-11-14-8-9-17(26-14)12-4-3-5-13(10-12)21(24)25/h1-11,22H,(H,20,23)	SJETXPAPDOHMPR-UHFFFAOYSA-N	C1=CC=C(C(=C1)C(=O)NN=CC2=CC=C(O2)C3=CC(=CC=C3)[N+](=O)[O-])O		chebi:53443		lincs	LSM-21048;	;formula	C18H13N3O5
chebi:8				(+)-8-hydroxycalamenene		InChI=1S/C15H22O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7-9,11-12,16H,5-6H2,1-4H3/t11-,12+/m0/s1	FDMKIGKOMRSCAW-NWDGAFQWSA-N	C15H22O	CC(C)[C@H]1CC[C@H](C)c2c(O)cc(C)cc12	(+)-8-Hydroxycalamenene	(5R,8S)-3,8-dimethyl-5-(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol	218.33458	(+)-hydroxycalamenene	7betaH-cadina-1,3,5-trien-2-ol				beilstein	5257045	4671990;	;kegg	C09938;	;formula	C15H22O;	;lipid_maps_instance	LMPR0103330006;	;cas	88642-92-6;	;reaxys	4671990;	;knapsack	C00002996
chebi:115314				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		552.687	C29H36N4O5S	InChI=1S/C29H36N4O5S/c1-21-17-33(18-24-10-8-9-15-30-24)22(2)20-38-27-14-13-23(31-39(35,36)25-11-6-5-7-12-25)16-26(27)29(34)32(3)19-28(21)37-4/h5-16,21-22,28,31H,17-20H2,1-4H3/t21-,22+,28+/m1/s1	GRFOSLOREGQSPJ-WENCSYSZSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4		chebi:24995		lincs	LSM-26771;	;formula	C29H36N4O5S
chebi:104388				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@@H]1C)C)OC)C	489.605	C26H39N3O6	MDHLDPDUZLKUJE-STSQHVNTSA-N	InChI=1S/C26H39N3O6/c1-6-24(30)29-14-17(2)23(33-5)15-28(4)26(32)21-8-7-20(13-22(21)35-16-18(29)3)27-25(31)19-9-11-34-12-10-19/h7-8,13,17-19,23H,6,9-12,14-16H2,1-5H3,(H,27,31)/t17-,18+,23+/m1/s1		chebi:24995		lincs	LSM-15752;	;formula	C26H39N3O6
chebi:86571				5-Methoxy DL-tryptophan		O(C1=CC=2C(CC(N)C(O)=O)=CNC2C=C1)C	234.10044230799997	C12H14N2O3	2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid	KVNPSKDDJARYKK-UHFFFAOYSA-N	2-azanyl-3-(5-methoxy-1H-indol-3-yl)propanoic acid	2-amino-3-(5-methoxy-1H-indol-3-yl)propionic acid	InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)				formula	C12H14N2O3
chebi:32229				Tiopronin		Tiopronin	CC(S)C(=O)NCC(O)=O	YTGJWQPHMWSCST-UHFFFAOYSA-N	163.196	InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)	C5H9NO3S		chebi:51569		cas	1953-02-2;	;kegg	D01430	C12876;	;formula	C5H9NO3S
chebi:38866				tetrafluoroethene		tetrafluoroethene	C2F4	F2C=CF2	perfluoroethene	FC(F)=C(F)F	BFKJFAAPBSQJPD-UHFFFAOYSA-N	Tetrafluoraethen	Tetrafluoraethylen	1,1,2,2-tetrafluoroethylene	Perfluoraethylen	TFE	100.01501	tetrafluoroethylene	InChI=1S/C2F4/c3-1(4)2(5)6	perfluoroethylene				beilstein	1098492	1740275;	;cas	116-14-3;	;kegg	C19299;	;gmelin	25997;	;formula	C2F4
chebi:111439				7-[[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]thio]methyl]-5-thiazolo[3,2-a]pyrimidinone		401.533	CC1=CC(=C(C=C1)NC2=NN=C(S2)SCC3=CC(=O)N4C=CSC4=N3)C	FELLCHJNIJXOJI-UHFFFAOYSA-N	C17H15N5OS3	InChI=1S/C17H15N5OS3/c1-10-3-4-13(11(2)7-10)19-15-20-21-17(26-15)25-9-12-8-14(23)22-5-6-24-16(22)18-12/h3-8H,9H2,1-2H3,(H,19,20)		chebi:35683		lincs	LSM-22895;	;formula	C17H15N5OS3
chebi:111488				N-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		LXJZSYGAJCUBQM-WZOHSFFVSA-N	552.644	C28H32N4O6S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO	InChI=1S/C28H32N4O6S/c1-19-16-32(20(2)18-33)28(35)23-10-7-11-24(30-27(34)21-12-14-29-15-13-21)26(23)38-25(19)17-31(3)39(36,37)22-8-5-4-6-9-22/h4-15,19-20,25,33H,16-18H2,1-3H3,(H,30,34)/t19-,20+,25+/m0/s1		chebi:35358		lincs	LSM-22944;	;formula	C28H32N4O6S
chebi:77450				dicarboxylic acid monoamide(1-)		NC(=O)[*]C([O-])=O	C2H2NO3R	a monoamide of a dicarboxylate		chebi:35757		formula	C2H2NO3R
chebi:109405				4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-fluorophenyl)sulfonylethylthio]-1H-1,2,4-triazol-5-one		437.468	C18H16FN3O5S2	RKIYIKNRUZFVSI-UHFFFAOYSA-N	C1COC2=C(O1)C=CC(=C2)N3C(=O)NN=C3SCCS(=O)(=O)C4=CC=C(C=C4)F	InChI=1S/C18H16FN3O5S2/c19-12-1-4-14(5-2-12)29(24,25)10-9-28-18-21-20-17(23)22(18)13-3-6-15-16(11-13)27-8-7-26-15/h1-6,11H,7-10H2,(H,20,23)				lincs	LSM-20803;	;formula	C18H16FN3O5S2
chebi:74948				guanosine 2'-monophosphate		WTIFIAZWCCBCGE-UUOKFMHZSA-N	InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1	363.22060	C10H14N5O8P	2'-O-phosphoguanosine	guanosine 2'-phosphate	2'-guanylic acid	2'-GMP	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(O)(O)=O		chebi:37649		pdbechem	2GP;	;formula	C10H14N5O8P;	;cas	130-50-7;	;drugbank	DB01937;	;reaxys	62514;	;metacyc	CPD-13025;	;pmid	2836379	2157020	15299531	2844811	2177661	6250834
chebi:98411				N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide		InChI=1S/C22H27ClN4O4/c23-15-4-6-16(7-5-15)26-22(30)27-19-9-8-18(31-20(19)14-28)10-12-25-21(29)13-17-3-1-2-11-24-17/h1-7,11,18-20,28H,8-10,12-14H2,(H,25,29)(H2,26,27,30)/t18-,19-,20+/m1/s1	JTIOTWTUDVMQPE-AQNXPRMDSA-N	C22H27ClN4O4	446.928	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)CC2=CC=CC=N2)CO)NC(=O)NC3=CC=C(C=C3)Cl				lincs	LSM-9790;	;formula	C22H27ClN4O4
chebi:9239				Spirodilactone		204.179	C11H8O4	ZKEVGLUAKGKGMO-UHFFFAOYSA-N	InChI=1S/C11H8O4/c12-9-5-6-11(14-9)8-4-2-1-3-7(8)10(13)15-11/h1-4H,5-6H2	O=C1CCC2(O1)OC(=O)c1ccccc21	Spirodilactone				kegg	C06986;	;formula	C11H8O4
chebi:128346				(6R,7R,8S)-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C26H27FN2O3	CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC(=CC=C4)F	434.504	InChI=1S/C26H27FN2O3/c1-17(2)5-3-6-18-9-11-19(12-10-18)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)20-7-4-8-21(27)13-20/h4,7-13,17,22-23,25,30H,5,14-16H2,1-2H3/t22-,23+,25+/m0/s1	VMZNVRZPRJWEKA-JBRSBNLGSA-N				lincs	LSM-39901;	;formula	C26H27FN2O3
chebi:3651				chlorprothixene		315.86000	Chlorprotixen	Chlorprothixen	Alpha-Chlorprothixene	Chlorprotixene	WSPOMRSOLSGNFJ-UHFFFAOYSA-N	C18H18ClNS	Chlorprothixene	Chlorprotixine	Chlothixen	chlorprothixenum	3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine	clorprotixeno	Chlorprothixine	[H]C(CCN(C)C)=C1c2ccccc2Sc2ccc(Cl)cc12	chlorprothixene	InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3		chebi:32876		beilstein	89898;	;lincs	LSM-3310;	;kegg	C07953	D00790;	;formula	C18H18ClNS;	;drugbank	DB01239;	;cas	113-59-7;	;patent	GB829763	US3046283
chebi:8825				Rhein		InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)	C15H8O6	OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1	284.221	FCDLCPWAQCPTKC-UHFFFAOYSA-N	Rhein		chebi:37484		cas	478-43-3;	;lincs	LSM-20950;	;kegg	C10401;	;knapsack	C00002861;	;formula	C15H8O6
chebi:69912				Euphodendrophane D, (rel)-		C37H48O12	InChI=1S/C37H48O12/c1-19(2)34(42)48-28-21(4)18-37(44)27(28)29(45-23(6)38)22(5)30(46-24(7)39)31(49-35(43)26-14-12-11-13-15-26)33(47-25(8)40)36(9,10)17-16-20(3)32(37)41/h11-17,19-21,27-31,33,44H,5,18H2,1-4,6-10H3/b17-16+/t20-,21+,27-,28+,29+,30+,31-,33-,37-/m1/s1	ZDNXSCUQPPKQFI-HNNPOHMXSA-N	[H][C@]12[C@@H](OC(=O)C(C)C)[C@@H](C)C[C@]1(O)C(=O)[C@H](C)\\C=C\\C(C)(C)[C@H](OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(C)=O)C(=C)[C@@H]2OC(C)=O	684.76980				pmid	21707046;	;formula	C37H48O12
chebi:33699				messenger RNA		messenger RNA	template RNA	mRNA		chebi:33697		
chebi:97439				N-[(5R,6S,9S)-8-[2-(dimethylamino)acetyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C25H40N4O5	InChI=1S/C25H40N4O5/c1-8-9-23(30)26-19-10-11-20-21(12-19)34-16-18(3)29(24(31)15-27(4)5)13-17(2)22(33-7)14-28(6)25(20)32/h10-12,17-18,22H,8-9,13-16H2,1-7H3,(H,26,30)/t17-,18-,22-/m0/s1	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)CN(C)C)C)OC)C	476.610	REUNTGUOEHKOBZ-SPEDKVCISA-N		chebi:24995		lincs	LSM-8818;	;formula	C25H40N4O5
chebi:58431				jasmonate(1-)		C12H17O3	CC\\C=C/C[C@@H]1[C@@H](CC([O-])=O)CCC1=O	jasmonate	InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10-/m1/s1	209.26210	{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate	ZNJFBWYDHIGLCU-HWKXXFMVSA-M		chebi:35975		formula	C12H17O3
chebi:80481				(2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA		UYOKHWFEUAJFMG-GUAFGTFXSA-N	1106.06000	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C45H70N7O17P3S	InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40?,44-/m1/s1				kegg	C16387;	;formula	C45H70N7O17P3S
chebi:74145				dTDP-4-dehydro-6-deoxy-beta-D-gulose(2-)		544.29780	InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,12-,13-,15+/m1/s1	PSXWNITXWWECNY-ILILVKBRSA-L	thymidine 5'-[3-(4-dehydro-6-deoxy-beta-D-gulopyranosyl) diphosphate]	C16H22N2O15P2	thymidine 5'-[3-(6-deoxy-beta-D-ribo-hexopyranos-4-ulosyl) diphosphate]	C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O	dTDP-4-dehydro-6-deoxy-beta-D-allose				pmid	15049360;	;formula	C16H22N2O15P2;	;metacyc	CPD-15548
chebi:35809				2-(carboxymethyl)-2-hydroxysuccinate		C6H6O7	InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2	KRKNYBCHXYNGOX-UHFFFAOYSA-L	190.10764	OC(=O)CC(O)(CC([O-])=O)C([O-])=O	2-(carboxymethyl)-2-hydroxybutanedioate		chebi:35808		beilstein	3673370;	;gmelin	1342048;	;formula	C6H6O7
chebi:96596				(2R)-2-[(4R,5R)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-[2-(2-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		OBRGIGMGBKKHMR-HMFYCAOWSA-N	C23H29N3O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=N3)O[C@H]1CN(C)C)[C@H](C)CO	443.561	InChI=1S/C23H29N3O4S/c1-17-14-26(18(2)16-27)31(28,29)23-11-9-19(8-10-20-7-5-6-12-24-20)13-21(23)30-22(17)15-25(3)4/h5-7,9,11-13,17-18,22,27H,14-16H2,1-4H3/t17-,18-,22+/m1/s1		chebi:35618		lincs	LSM-7975;	;formula	C23H29N3O4S
chebi:110001				2-(dimethylamino)-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO	C26H36N4O4	LXUHOAUTESRKLV-PWHSHALESA-N	468.589	InChI=1S/C26H36N4O4/c1-17-7-9-20(10-8-17)21-11-22-25(27-12-21)34-23(14-29(6)24(32)15-28(4)5)18(2)13-30(26(22)33)19(3)16-31/h7-12,18-19,23,31H,13-16H2,1-6H3/t18-,19-,23+/m1/s1				lincs	LSM-21428;	;formula	C26H36N4O4
chebi:104318				1-(3,4-dichlorophenyl)-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H30Cl2N4O4	509.426	LHXFIZLNBSIVPU-SMASLZHESA-N	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C24H30Cl2N4O4/c1-14-11-27-15(2)13-34-21-8-6-16(9-18(21)23(31)30(3)12-22(14)33-4)28-24(32)29-17-5-7-19(25)20(26)10-17/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15+,22+/m0/s1		chebi:24995		lincs	LSM-15683;	;formula	C24H30Cl2N4O4
chebi:31051				104-2		InChI=1S/C25H24O9/c1-9-21(29)15(27)6-17(34-9)10-3-4-11-20(22(10)30)24(32)12-5-14(26)13-7-25(2,33)8-16(28)18(13)19(12)23(11)31/h3-5,9,15,17,21,26-27,29-30,33H,6-8H2,1-2H3/t9-,15-,17-,21-,25-/m1/s1	104-2	468.454	WOFFYFKONQZKOV-MMELWNKQSA-N	C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c1ccc2C(=O)c3c(cc(O)c4C[C@@](C)(O)CC(=O)c34)C(=O)c2c1O	C25H24O9				kegg	C12407;	;formula	C25H24O9
chebi:110433				2-[(1R,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclopentylacetamide		C25H30N2O6S	C1CCC(C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5	LRZRSLNOFHOUJI-PFJUQGFLSA-N	486.583	InChI=1S/C25H30N2O6S/c28-15-23-25-21(13-18(32-23)14-24(29)26-16-6-4-5-7-16)20-12-17(10-11-22(20)33-25)27-34(30,31)19-8-2-1-3-9-19/h1-3,8-12,16,18,21,23,25,27-28H,4-7,13-15H2,(H,26,29)/t18-,21+,23+,25-/m0/s1		chebi:35358		lincs	LSM-21880;	;formula	C25H30N2O6S
chebi:31324				Buserelin acetate		CC(O)=O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1	C60H86N16O13.C2H4O2	InChI=1S/C60H86N16O13.C2H4O2/c1-7-64-57(87)48-15-11-23-76(48)58(88)41(14-10-22-65-59(61)62)69-51(81)42(24-33(2)3)70-56(86)47(31-89-60(4,5)6)75-52(82)43(25-34-16-18-37(78)19-17-34)71-55(85)46(30-77)74-53(83)44(26-35-28-66-39-13-9-8-12-38(35)39)72-54(84)45(27-36-29-63-32-67-36)73-50(80)40-20-21-49(79)68-40;1-2(3)4/h8-9,12-13,16-19,28-29,32-33,40-48,66,77-78H,7,10-11,14-15,20-27,30-31H2,1-6H3,(H,63,67)(H,64,87)(H,68,79)(H,69,81)(H,70,86)(H,71,85)(H,72,84)(H,73,80)(H,74,83)(H,75,82)(H4,61,62,65);1H3,(H,3,4)/t40-,41-,42-,43-,44-,45-,46-,47+,48-;/m0./s1	Buserelin acetate	PYMDEDHDQYLBRT-DRIHCAFSSA-N	1299.479				cas	68630-75-1;	;kegg	D01831	C13301;	;formula	C60H86N16O13.C2H4O2
chebi:113257				N-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-propenamide		C=CC(=O)N=C1N(C2=CC=CC=C2S1)C3=CC=CC=C3	280.346	InChI=1S/C16H12N2OS/c1-2-15(19)17-16-18(12-8-4-3-5-9-12)13-10-6-7-11-14(13)20-16/h2-11H,1H2	XXHCDOHPIMQVNF-UHFFFAOYSA-N	C16H12N2OS				lincs	LSM-24668;	;formula	C16H12N2OS
chebi:109706				6-[2-(dimethylamino)ethylamino]-8-(2-furanyl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile		CC1(CC2=C(C(=NC(=C2CO1)C3=CC=CO3)NCCN(C)C)C#N)C	InChI=1S/C19H24N4O2/c1-19(2)10-13-14(11-20)18(21-7-8-23(3)4)22-17(15(13)12-25-19)16-6-5-9-24-16/h5-6,9H,7-8,10,12H2,1-4H3,(H,21,22)	C19H24N4O2	UKTMLBHOZGIKPY-UHFFFAOYSA-N	340.420				lincs	LSM-21134;	;formula	C19H24N4O2
chebi:126367				LSM-37932		CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=CC=C(C=C3)F)C)[C@@H](C)CO	QKEPHUDXETVGHR-STSQHVNTSA-N	490.589	InChI=1S/C25H31FN2O5S/c1-5-6-19-7-12-24-22(13-19)33-23(17(2)14-28(18(3)16-29)34(24,31)32)15-27(4)25(30)20-8-10-21(26)11-9-20/h5-13,17-18,23,29H,14-16H2,1-4H3/t17-,18+,23+/m1/s1	C25H31FN2O5S				lincs	LSM-37932;	;formula	C25H31FN2O5S
chebi:16986		chebi:18963	chebi:569	chebi:11189		1-(4-hydroxy-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium bromide		[Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1	340.21574	InChI=1S/C14H17N3O2.BrH/c1-10-12(5-7-18)4-3-6-17(10)9-13-8-15-11(2)16-14(13)19;/h3-4,6,8,18H,5,7,9H2,1-2H3;1H	3-(2-hydroxyethyl)-1-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-2-methylpyridinium bromide	1-(4-Hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide	1-(4-hydroxy-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium bromide	BLLOMHPIZIGHBI-UHFFFAOYSA-N	C14H18N3O2.Br	1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide				kegg	C04908;	;formula	C14H18N3O2.Br
chebi:53779		chebi:233800		almitrine dimesylate		(Diallylamino-4'-6'-triazinyl-2')-1-(bis p-fluorobenzydryl)-4 piperazine bis methanesulfonate	C28H37F2N7O6S2	InChI=1S/C26H29F2N7.2CH4O3S/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20;2*1-5(2,3)4/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33);2*1H3,(H,2,3,4)	2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-s-triazine dimethanesulfonate	Almitrine bismesylate	669.76300	6-(4-(Bis(4-fluorophenyl)methyl)-1-piperazinyl)-N,N'-di-2-propenyl-1,3,5-triazine-2,4-diamine dimethanesulfonate	Almitrine dimethanesulfonate	N,N'-diallyl-6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-1,3,5-triazine-2,4-diamine dimethanesulfonate	MRDBGMJEPGXQHJ-UHFFFAOYSA-N	Almitrine mesylate	CS(O)(=O)=O.CS(O)(=O)=O.Fc1ccc(cc1)C(N1CCN(CC1)c1nc(NCC=C)nc(NCC=C)n1)c1ccc(F)cc1				beilstein	5473183;	;kegg	D02822;	;formula	C28H37F2N7O6S2;	;cas	29608-49-9;	;drugbank	DB01430;	;pmid	1352353
chebi:124595				(2S,3S)-8-amino-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one		307.389	InChI=1S/C16H25N3O3/c1-10-8-19(11(2)9-20)16(21)13-6-12(17)4-5-14(13)22-15(10)7-18-3/h4-6,10-11,15,18,20H,7-9,17H2,1-3H3/t10-,11+,15+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N)O[C@@H]1CNC)[C@H](C)CO	C16H25N3O3	WSNJSIDVSXIFLT-FIXISWKDSA-N		chebi:35618		lincs	LSM-36037;	;formula	C16H25N3O3
chebi:108339				N-[(2-hydroxy-1-naphthalenyl)-(4-methylphenyl)methyl]cyclohexanecarboxamide		C25H27NO2	CC1=CC=C(C=C1)C(C2=C(C=CC3=CC=CC=C32)O)NC(=O)C4CCCCC4	AOJYUCODXLAKOU-UHFFFAOYSA-N	373.488	InChI=1S/C25H27NO2/c1-17-11-13-19(14-12-17)24(26-25(28)20-8-3-2-4-9-20)23-21-10-6-5-7-18(21)15-16-22(23)27/h5-7,10-16,20,24,27H,2-4,8-9H2,1H3,(H,26,28)				lincs	LSM-19715;	;formula	C25H27NO2
chebi:17745		chebi:14016	chebi:14017	chebi:4730	chebi:3858	chebi:23371		coniferol		4-[(1E)-3-hydroxy-1-propenyl]-2-methoxyphenol	4-(3-Hydroxy-1-propenyl)-2-methoxyphenol	4-(3-hydroxy-1-propenyl)-2-methoxyphenol	Coniferol	180.20048	InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+	COc1cc(\\C=C\\CO)ccc1O	JMFRWRFFLBVWSI-NSCUHMNNSA-N	4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol	(E)-coniferol	C10H12O3	Coniferyl alcohol		chebi:25235		wikipedia	Coniferyl_alcohol;	;cas	458-35-5;	;kegg	C00590;	;formula	C10H12O3;	;beilstein	2048963;	;reaxys	2048963;	;knapsack	C00000614;	;pmid	23876147	23131896	23188459	11684179	11430982	23159486	23624856	6660881	23633600	23448127	20336005	22920542
chebi:98518				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[(4-pyridin-2-ylphenyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4	530.659	InChI=1S/C31H38N4O4/c1-21-17-35(18-24-9-11-25(12-10-24)28-8-6-7-15-32-28)22(2)20-39-29-16-26(33-23(3)36)13-14-27(29)31(37)34(4)19-30(21)38-5/h6-16,21-22,30H,17-20H2,1-5H3,(H,33,36)/t21-,22-,30-/m1/s1	C31H38N4O4	ILITXRRNALRLLT-NPKFRGRUSA-N		chebi:24995		lincs	LSM-9897;	;formula	C31H38N4O4
chebi:91438				1-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]-2-methoxyphenyl]-3-[1-(5-thiazolyl)ethyl]urea		InChI=1S/C24H24N4O5S/c1-14(23-12-25-13-34-23)27-24(29)28-17-6-5-15(9-20(17)30-2)33-19-7-8-26-18-11-22(32-4)21(31-3)10-16(18)19/h5-14H,1-4H3,(H2,27,28,29)	ZATITKHAYUKSBY-UHFFFAOYSA-N	480.538	CC(C1=CN=CS1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)OC	C24H24N4O5S		chebi:35618		lincs	LSM-1188;	;formula	C24H24N4O5S
chebi:63619		chebi:8465		propafenone		1-(2-(2-hydroxy-3-(propylamino)propoxy)phenyl)-3-phenyl-1-propanone	propafenone	propafenona	2-(2'-hydroxy-3'-propylaminopropoxy)-omega-phenylpropiophenone	C21H27NO3	InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3	341.44400	CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1	JWHAUXFOSRPERK-UHFFFAOYSA-N	1-{2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one	propafenonum		chebi:76224	chebi:35681		wikipedia	Propafenone;	;lincs	LSM-1416;	;kegg	D08435	C07381;	;formula	C21H27NO3;	;patent	DE2001431;	;cas	54063-53-5;	;drugbank	DB01182;	;reaxys	2175182;	;pmid	8777484
chebi:72048				phosphatidylserine 30:5(1-)		696.8281	C36H59NO10P	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	phosphatidylserine(30:5)	PS 30:5	PS(30:5)		chebi:57262		formula	C36H59NO10P
chebi:103129				N-[(2R,4aS,12aS)-2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-chlorobenzamide		InChI=1S/C32H32ClN3O5/c1-36-27-13-12-23(17-30(37)34-21-10-9-19-5-4-6-20(19)15-21)41-29(27)18-40-28-14-11-22(16-25(28)32(36)39)35-31(38)24-7-2-3-8-26(24)33/h2-3,7-11,14-16,23,27,29H,4-6,12-13,17-18H2,1H3,(H,34,37)(H,35,38)/t23-,27+,29-/m1/s1	C32H32ClN3O5	OTEDYSPKROHHLA-FNHKZSGOSA-N	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4Cl)CC(=O)NC5=CC6=C(CCC6)C=C5	574.068				lincs	LSM-14474;	;formula	C32H32ClN3O5
chebi:131315				2-(dimethylamino)-1-[(1R)-1-(hydroxymethyl)-7-methoxy-1'-[oxo(pyridin-4-yl)methyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		CN(C)CC(=O)N1CC2(CCN(CC2)C(=O)C3=CC=NC=C3)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC	491.583	SPSGRGLVNIVWRT-QFIPXVFZSA-N	InChI=1S/C27H33N5O4/c1-30(2)15-23(34)32-17-27(8-12-31(13-9-27)26(35)18-6-10-28-11-7-18)24-20-5-4-19(36-3)14-21(20)29-25(24)22(32)16-33/h4-7,10-11,14,22,29,33H,8-9,12-13,15-17H2,1-3H3/t22-/m0/s1	C27H33N5O4				lincs	LSM-38901;	;formula	C27H33N5O4
chebi:115024				N-(4-methyl-2-pyridinyl)-5-nitro-2-furancarboxamide		CC1=CC(=NC=C1)NC(=O)C2=CC=C(O2)[N+](=O)[O-]	InChI=1S/C11H9N3O4/c1-7-4-5-12-9(6-7)13-11(15)8-2-3-10(18-8)14(16)17/h2-6H,1H3,(H,12,13,15)	NNBAZVUVMQINHE-UHFFFAOYSA-N	247.207	C11H9N3O4				lincs	LSM-26486;	;formula	C11H9N3O4
chebi:28776		chebi:10563	chebi:24191		gamma-Glutamyl-Se-methylselenocysteine		311.193	5-L-Glutamyl-Se-methylselenocysteine	C[Se]CC(NC(=O)CC[C@H](N)C(O)=O)C(O)=O	gamma-glutamyl-Se-methylselenocysteine	IEFQLTYCECVOLL-ZBHICJROSA-N	gamma-Glutamyl-Se-methylselenocysteine	C9H16N2O5Se	InChI=1S/C9H16N2O5Se/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,6?/m0/s1		chebi:24323		kegg	C05695;	;formula	C9H16N2O5Se
chebi:17767		chebi:58654	chebi:12998	chebi:21052		D-mannonate		D-Mannonate	195.14730	D-mannonate	RGHNJXZEOKUKBD-MBMOQRBOSA-M	C6H11O7	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O	InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1		chebi:33526		kegg	C00514;	;formula	C6H11O7
chebi:125315				N3-hydroxy-N1-phenylbenzene-1,3-dicarboxamide		C14H12N2O3	InChI=1S/C14H12N2O3/c17-13(15-12-7-2-1-3-8-12)10-5-4-6-11(9-10)14(18)16-19/h1-9,19H,(H,15,17)(H,16,18)	256.257	NXHPVXNYPQJIOB-UHFFFAOYSA-N	C1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)C(=O)NO		chebi:22702		lincs	LSM-36786;	;formula	C14H12N2O3
chebi:61531				3-(2-chloroethyl)-5,5-dimethyldihydro-2(3H)-furanone		3-(chloroethyl)-5,5-dimethyldihydro-2(3H)-furanone	3-(2-chloroethyl)dihydro-5,5-dimethyl-2(3H)-furanone	CC1(C)CC(CCCl)C(=O)O1	176.64100	C8H13ClO2	UHQZJHFNOJSMBZ-UHFFFAOYSA-N	3-(2-chloroethyl)-5,5-dimethylbutyrolactone	InChI=1S/C8H13ClO2/c1-8(2)5-6(3-4-9)7(10)11-8/h6H,3-5H2,1-2H3	3-(2-chloroethyl)-5,5-dimethyldihydrofuran-2(3H)-one		chebi:22950		pmid	8075361	8075360;	;formula	C8H13ClO2
chebi:84546				2-demethylmenaquinol-10		InChI=1S/C60H88O2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)43-44-56-45-59(61)57-41-12-13-42-58(57)60(56)62/h12-13,23,25,27,29,31,33,35,37,39,41-43,45,61-62H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-43+	C60H88O2	2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]naphthalene-1,4-diol	2-demethylmenaquinol-10	FNBTZSJWSSLPPL-ALCXCGRTSA-N	841.33950	DMKH2-10	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(O)c2ccccc2c1O	demethylmenaquinol-10		chebi:55437		pmid	7022156;	;formula	C60H88O2;	;metacyc	CPD-12119
chebi:113606				1-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		541.683	InChI=1S/C29H43N5O5/c1-18-14-34(19(2)17-35)28(36)24-13-23(30-29(37)31-27-20(3)32-39-21(27)4)11-12-25(24)38-26(18)16-33(5)15-22-9-7-6-8-10-22/h11-13,18-19,22,26,35H,6-10,14-17H2,1-5H3,(H2,30,31,37)/t18-,19+,26-/m0/s1	GCOOUUHDYUHFBZ-ANSQWYIGSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	C29H43N5O5		chebi:35618		lincs	LSM-25038;	;formula	C29H43N5O5
chebi:100106				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C29H30N2O7/c32-17-27-24(31-29(34)20-8-13-25-26(14-20)36-18-35-25)12-11-23(38-27)15-28(33)30-16-19-6-9-22(10-7-19)37-21-4-2-1-3-5-21/h1-10,13-14,23-24,27,32H,11-12,15-18H2,(H,30,33)(H,31,34)/t23-,24+,27+/m1/s1	C29H30N2O7	C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCC2=CC=C(C=C2)OC3=CC=CC=C3)CO)NC(=O)C4=CC5=C(C=C4)OCO5	518.559	IKYPBPDRSBKALY-DXBVXKBHSA-N		chebi:35618		lincs	LSM-11485;	;formula	C29H30N2O7
chebi:104564				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C26H41N3O5	InChI=1S/C26H41N3O5/c1-6-25(30)27-21-7-8-23-22(13-21)26(31)28(4)16-24(32-5)18(2)14-29(19(3)17-34-23)15-20-9-11-33-12-10-20/h7-8,13,18-20,24H,6,9-12,14-17H2,1-5H3,(H,27,30)/t18-,19+,24+/m1/s1	WMGIIIYIYFXVGX-IMWIBFENSA-N	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3CCOCC3)C	475.622		chebi:24995		lincs	LSM-15928;	;formula	C26H41N3O5
chebi:79828				17beta-Hydroxy-2alpha-methyl-5alpha-estran-3-one		IXYWAKOAAKPGDX-DHFLDIIFSA-N	290.44030	InChI=1S/C19H30O2/c1-11-9-15-12(10-17(11)20)3-4-14-13(15)7-8-19(2)16(14)5-6-18(19)21/h11-16,18,21H,3-10H2,1-2H3/t11-,12+,13+,14-,15+,16+,18+,19+/m1/s1	C19H30O2	C[C@@H]1C[C@H]2[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)CC1=O		chebi:47788		kegg	C15326;	;formula	C19H30O2
chebi:63754				1,2-dioleoyl-3-alpha-D-galactosyl-sn-glycerol		1,2-di-O-oleoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol	C45H82O10	1,2-di-O-oleoyl-3-O-(alpha-D-galactosyl)-sn-glycerol	3-O-alpha-D-Galp-1,2-di-O-Ole-sn-GRO	(2S)-3-(alpha-D-galactopyranosyloxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate	783.12660	FYKCSQSTKDUTFT-QPIZIWLXSA-N	InChI=1S/C45H82O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39,42-46,49-51H,3-16,21-37H2,1-2H3/b19-17-,20-18-/t38-,39-,42+,43+,44-,45+/m1/s1	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\\C=C/CCCCCCCC		chebi:63751		reaxys	21669296;	;formula	C45H82O10;	;pmid	21601180
chebi:106418				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		C24H33N3O5S	475.603	CPSLRTTUHRJLDR-IXFSTUDKSA-N	InChI=1S/C24H33N3O5S/c1-16-6-9-20(10-7-16)33(29,30)26-19-8-11-21-22(12-19)32-15-18(3)25-13-17(2)23(31-5)14-27(4)24(21)28/h6-12,17-18,23,25-26H,13-15H2,1-5H3/t17-,18+,23-/m0/s1	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-17777;	;formula	C24H33N3O5S
chebi:129034				(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		531.771	InChI=1S/C31H53N3O4/c1-23-19-34(24(2)22-35)31(36)28-18-27(32(4)5)15-16-29(28)38-25(3)12-10-11-17-37-30(23)21-33(6)20-26-13-8-7-9-14-26/h15-16,18,23-26,30,35H,7-14,17,19-22H2,1-6H3/t23-,24-,25+,30-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3	ZLENGYFIORRHPU-ZASNTINBSA-N	C31H53N3O4		chebi:24995		lincs	LSM-40586;	;formula	C31H53N3O4
chebi:73330				Ala-Asn		C7H13N3O4	L-alanyl-L-asparagine	CCUAQNUWXLYFRA-IMJSIDKUSA-N	C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O	203.19580	L-Ala-L-Asn	InChI=1S/C7H13N3O4/c1-3(8)6(12)10-4(7(13)14)2-5(9)11/h3-4H,2,8H2,1H3,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1	A-N	AN		chebi:46761		reaxys	5335044;	;formula	C7H13N3O4
chebi:99293				N-[(2R,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-methylbenzenesulfonamide		YSHLOQAWMNLOEI-PUHATCMVSA-N	C24H30N2O5S	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3	458.572	InChI=1S/C24H30N2O5S/c1-17-6-9-21(10-7-17)32(29,30)25-22-11-8-20(31-23(22)16-27)14-24(28)26-13-12-18-4-2-3-5-19(18)15-26/h2-7,9-10,20,22-23,25,27H,8,11-16H2,1H3/t20-,22+,23+/m1/s1				lincs	LSM-10672;	;formula	C24H30N2O5S
chebi:77153				ginsenoside Rb3		1079.26850	InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1	ginsenoside Rb3	C53H90O22	NODILNFGTFIURN-USYOXQFSSA-N	(3beta,12beta)-20-{[6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C		chebi:22798		formula	C53H90O22;	;cas	68406-26-8;	;patent	CN101856365	KR20120001996	CN101390887;	;reaxys	5724307;	;metacyc	CPD-15453;	;pmid	21948936	21158074	20969942	21186573	20371232	20662827	21591990	19655413
chebi:92386				N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine		CC1=C(C(=CC=C1)C)NC2=NCCCS2	C12H16N2S	InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)	220.335	BPICBUSOMSTKRF-UHFFFAOYSA-N				lincs	LSM-2477;	;formula	C12H16N2S
chebi:27574		chebi:21822	chebi:45896	chebi:7375		N(2)-succinyl-L-ornithine		N(2)-(3-carboxypropanoyl)-L-ornithine	(2S)-5-Amino-2-(3-carboxypropanoylamino)pentanoic acid	C9H16N2O5	232.23382	N2-Succinyl-L-ornithine	VWXQFHJBQHTHMK-LURJTMIESA-N	InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1	NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O				pdbechem	SUO;	;kegg	C03415;	;formula	C9H16N2O5
chebi:85776				phosphatidylcholine (P-40:3)		824.204462	C48H90NO7P	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC=C[*])OC([*])=O		chebi:17810		formula	C48H90NO7P
chebi:121252				4-[[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]-[1-(2-methylbutan-2-yl)-5-tetrazolyl]methyl]-2-methoxyphenol		C25H31N7O2S	LLTDQJRCIJWYTM-UHFFFAOYSA-N	InChI=1S/C25H31N7O2S/c1-5-25(2,3)32-23(27-28-29-32)22(17-10-11-19(33)20(16-17)34-4)30-12-14-31(15-13-30)24-26-18-8-6-7-9-21(18)35-24/h6-11,16,22,33H,5,12-15H2,1-4H3	493.626	CCC(C)(C)N1C(=NN=N1)C(C2=CC(=C(C=C2)O)OC)N3CCN(CC3)C4=NC5=CC=CC=C5S4				lincs	LSM-32695;	;formula	C25H31N7O2S
chebi:106543				N-[(4S,7S,8R)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C28H38FN3O4	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C	499.618	InChI=1S/C28H38FN3O4/c1-6-9-27(33)30-22-12-13-25-23(14-22)28(34)31(4)17-26(35-5)19(2)15-32(20(3)18-36-25)16-21-10-7-8-11-24(21)29/h7-8,10-14,19-20,26H,6,9,15-18H2,1-5H3,(H,30,33)/t19-,20-,26-/m0/s1	UBWMIYXJQVYFAA-DYLHXGEVSA-N		chebi:24995		lincs	LSM-17901;	;formula	C28H38FN3O4
chebi:52856				FM 4-64(2+)		JGVVSBSPWPPLRS-UHFFFAOYSA-N	503.80470	InChI=1S/C34H53N3/c1-6-11-27-36(28-12-7-2)34-22-20-32(21-23-34)18-15-13-14-16-19-33-24-29-35(30-25-33)26-17-31-37(8-3,9-4)10-5/h13-16,18-25,29-30H,6-12,17,26-28,31H2,1-5H3/q+2	[H]C(=CC([H])=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)C=C([H])c1ccc(cc1)N(CCCC)CCCC	4-{6-[4-(dibutylamino)phenyl]hexa-1,3,5-trien-1-yl}-1-[3-(triethylammonio)propyl]pyridinium	C34H53N3		chebi:32876	chebi:35267		formula	C34H53N3
chebi:73652				Ser-Tyr		SY	N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	L-seryl-L-tyrosine	S-Y	L-Ser-L-Tyr	seryltyrosine	C12H16N2O5	InChI=1S/C12H16N2O5/c13-9(6-15)11(17)14-10(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)/t9-,10-/m0/s1	MALNXHYEPCSPPU-UWVGGRQHSA-N	268.26580		chebi:46761		hmdb	HMDB29051;	;reaxys	2665243;	;formula	C12H16N2O5
chebi:127492				N-ethyl-N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]cyclopropanecarboxamide		CCN(C[C@H]1[C@@H]([C@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)C3CC3	JTJCLUDDQHVAKH-BBWFWOEESA-N	366.477	C18H26N2O4S	InChI=1S/C18H26N2O4S/c1-3-19(18(22)14-9-10-14)11-15-17(13-7-5-4-6-8-13)16(12-21)20(15)25(2,23)24/h4-8,14-17,21H,3,9-12H2,1-2H3/t15-,16+,17-/m0/s1				lincs	LSM-39050;	;formula	C18H26N2O4S
chebi:22899				bisdechlorogeodin		bisdechlorogeodin	JCMPRFCVZKOFIT-UHFFFAOYSA-N	InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3	COC(=O)C1=CC(=O)C=C(OC)C11Oc2cc(C)cc(O)c2C1=O	4-hydroxy-6'-methoxy-6-methyl-3,4'-dioxo-spiro(benzofuran-2(3H),1'-(2,5)cyclohexadiene)-2'-carboxylic acid methyl ester	methyl 4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate	bis-dechlorogeodin	330.28886	C17H14O7		chebi:25248		cas	3209-31-2;	;beilstein	1299115;	;formula	C17H14O7
chebi:66130				kadsuphilactone B		C30H42O5	InChI=1S/C30H42O5/c1-18-7-10-22(34-24(18)32)28(6,33)20-11-13-26(4)21-9-8-19-25(2,3)35-23(31)12-14-29(19)17-30(21,29)16-15-27(20,26)5/h7,12,14,19-22,33H,8-11,13,15-17H2,1-6H3/t19-,20-,21-,22+,26-,27+,28+,29+,30-/m0/s1	(1S,3aS,3bS,5aR,10aS,11aS,13aR)-1-{(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-3a,6,6,13a-tetramethyl-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-8H-cyclopenta[5,6]cyclopropa[1,8a]naphtho[2,1-c]oxepin-8-one	FSLAFDXATUXTAG-JHKRTFPPSA-N	[H][C@@]1(CC=C(C)C(=O)O1)[C@](C)(O)[C@@]1([H])CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)OC(=O)C=C[C@@]44C[C@@]34CC[C@]12C	482.65150		chebi:18946	chebi:37668	chebi:26878		pmid	16018647;	;formula	C30H42O5;	;reaxys	10132920
chebi:78090				1,2-dipalmitoylglycerol		Glyceryl 1,2-dipalmitate	DG(16:0/16:0/0:0)	C35H68O5	568.91140	1,2-dihexadecanoylglycerol	3-hydroxypropane-1,2-diyl dihexadecanoate	JEJLGIQLPYYGEE-UHFFFAOYSA-N	glyceryl 1,2-dihexadecanoate	CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC	InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3		chebi:49172		cas	40290-32-2;	;reaxys	1730210;	;formula	C35H68O5;	;pmid	10320809
chebi:132764				sodium oxalate		disodium ethanedioate	InChI=1S/C2H2O4.2Na/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;/q;2*+1/p-2	133.999	Ethanedioic acid, disodium salt	Natriumoxalat	ZNCPFRVNHGOPAG-UHFFFAOYSA-L	C2Na2O4	Oxalic acid, disodium salt	C(C(=O)[O-])(=O)[O-].[Na+].[Na+]	Disodium oxalate				cas	62-76-0;	;wikipedia	Sodium_oxalate;	;pmid	27064297	27085940	26974482	26898643;	;formula	C2Na2O4;	;reaxys	3631622
chebi:125470				2-[(2S)-2-[(2R)-2-morpholinyl]-2-phenylethyl]phenol		HZGMLKLNHBUEIR-WMZOPIPTSA-N	C1CO[C@@H](CN1)[C@@H](CC2=CC=CC=C2O)C3=CC=CC=C3	283.366	InChI=1S/C18H21NO2/c20-17-9-5-4-8-15(17)12-16(14-6-2-1-3-7-14)18-13-19-10-11-21-18/h1-9,16,18-20H,10-13H2/t16-,18-/m0/s1	C18H21NO2				lincs	LSM-36963;	;formula	C18H21NO2
chebi:82220				atraton		CCNc1nc(NC(C)C)nc(OC)n1	2-Methoxy-4-isopropylamino-6-ethylamino-s-triazine	211.26420	PXWUKZGIHQRDHL-UHFFFAOYSA-N	2-Methoxy-4-ethylamino-6-isopropylamino-s-triazine	N-ethyl-6-methoxy-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine	InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)	C9H17N5O		chebi:38177		pesticides	atraton;	;kegg	C19098;	;formula	C9H17N5O;	;cas	1610-17-9;	;patent	WO2008062557;	;reaxys	613098;	;pmid	25301341	21254126
chebi:102000				LSM-13361		C25H30N4O4	InChI=1S/C25H30N4O4/c30-16-18-20-15-28-19(9-6-10-21(28)31)23(29(20)25(33)17-7-2-1-3-8-17)22(18)24(32)26-11-14-27-12-4-5-13-27/h1-3,6-10,18,20,22-23,30H,4-5,11-16H2,(H,26,32)/t18-,20-,22+,23+/m0/s1	C1CCN(C1)CCNC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@H]2N3C(=O)C5=CC=CC=C5)CO	PKPWMBUSHHCIMQ-NEKRIBJYSA-N	450.531		chebi:22702		lincs	LSM-13361;	;formula	C25H30N4O4
chebi:102919				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C24H31N5O5	469.534	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=NC=CN=C3	PQYPJTAQDSWLTB-DMPWYTOCSA-N	InChI=1S/C24H31N5O5/c1-15-12-29(24(32)20-11-25-8-9-26-20)16(2)14-34-21-7-6-18(27-17(3)30)10-19(21)23(31)28(4)13-22(15)33-5/h6-11,15-16,22H,12-14H2,1-5H3,(H,27,30)/t15-,16+,22-/m0/s1		chebi:24995		lincs	LSM-14265;	;formula	C24H31N5O5
chebi:7600				Niveusin C		378.417	C\\C=C(\\C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)\\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12	C20H26O7	WGVJNQGTZSPMCY-BZHZVRAUSA-N	Niveusin C	InChI=1S/C20H26O7/c1-6-10(2)17(22)26-14-8-19(5)15(21)9-20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h6-7,13-16,21,24H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14-,15+,16+,19-,20-/m1/s1				cas	75680-27-2;	;kegg	C09517;	;knapsack	C00003338;	;formula	C20H26O7
chebi:96993				3-cyclopentyl-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3CCCC3)N=N2)[C@@H](C)CO	C22H38N6O4	450.576	NHKODMKPZBXGEI-FUHIMQAGSA-N	InChI=1S/C22H38N6O4/c1-16-11-28(17(2)14-29)21(30)9-6-10-27-12-19(24-25-27)15-32-20(16)13-26(3)22(31)23-18-7-4-5-8-18/h12,16-18,20,29H,4-11,13-15H2,1-3H3,(H,23,31)/t16-,17+,20-/m1/s1		chebi:24995		lincs	LSM-8372;	;formula	C22H38N6O4
chebi:11060				(S)-carnitine		(S)-carnitine	161.19894	D-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide, inner salt	(3S)-3-hydroxy-4-(trimethylammonio)butanoate	(+)-Carnitine	C[N+](C)(C)C[C@@H](O)CC([O-])=O	D-Carnitine	C7H15NO3	d-Carnitine	(S)-Carnitine	PHIQHXFUZVPYII-LURJTMIESA-N	Carnitine D-form	InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1		chebi:17126		beilstein	4292316;	;cas	541-14-0;	;kegg	C15025;	;formula	C7H15NO3
chebi:28701		chebi:3589	chebi:23095		chenodeoxycholoyl-CoA		IIWDDMINEZBCTG-RUAADODMSA-N	C45H74N7O19P3S	chenodeoxycholoyl-coenzyme A	Chenodeoxycholoyl-CoA	3alpha,7alpha-Dihydroxy-5beta-cholanoyl-CoA	[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	1142.09212	InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1		chebi:23218		kegg	C05337;	;pmid	11673457	2722825	10884298	10817395;	;formula	C45H74N7O19P3S
chebi:59429				N-\{6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl\}sphingosine		HZIRBXILQRLFIK-VPZZKNKNSA-N	C30H49N5O6	N-(7-(4-Nitrobenzo-2-oxa-1,3-diazole))-6-aminocaproyl sphingosine	NBD-C6-Cer	575.74000	C6-Nbd-ceramide	6-((N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)hexanoyl)sphingosine	Nbd-ceramide	C6-Nbd-cer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12	InChI=1S/C30H49N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-27(37)25(23-36)32-28(38)19-16-14-17-22-31-24-20-21-26(35(39)40)30-29(24)33-41-34-30/h15,18,20-21,25,27,31,36-37H,2-14,16-17,19,22-23H2,1H3,(H,32,38)/b18-15+/t25-,27+/m0/s1		chebi:52639		cas	86701-10-2;	;beilstein	9681619;	;pmid	14551186;	;formula	C30H49N5O6
chebi:79834				3beta-Hydroxy-5alpha-androstane-7,17-dione		C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C(=O)C[C@H]1C[C@@H](O)CC[C@]31C	C19H28O3	304.42380	InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12+,13+,14+,17+,18+,19+/m1/s1	ONVVZSHYQMOXLN-ZVMDJWLLSA-N				kegg	C15332;	;formula	C19H28O3
chebi:40071		chebi:36675	chebi:40064		4-amino-1,8-naphthalimide		Nc1ccc2C(=O)NC(=O)c3cccc1c23	212.20420	4-amino-1,8-naphthalimide	6-amino-1H-benzo[de]isoquinoline-1,3(2H)-dione	4-aminonaphthalimide	6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE	SSMIFVHARFVINF-UHFFFAOYSA-N	C12H8N2O2	InChI=1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)	4-aminonaphthalene-1,8-dicarboximide		chebi:35356		cas	1742-95-6;	;drugbank	DB07096;	;lincs	LSM-3103;	;pdbechem	4AN;	;formula	212.20420	C12H8N2O2
chebi:100374				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide		C24H26F3N3O6	509.476	SPGVKSWBRQENOP-UPSSIMKTSA-N	InChI=1S/C24H26F3N3O6/c1-34-15-5-2-13(3-6-15)29-23(33)30-14-4-7-19-17(8-14)18-9-16(35-20(11-31)22(18)36-19)10-21(32)28-12-24(25,26)27/h2-8,16,18,20,22,31H,9-12H2,1H3,(H,28,32)(H2,29,30,33)/t16-,18+,20-,22-/m0/s1	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC(F)(F)F				lincs	LSM-11749;	;formula	C24H26F3N3O6
chebi:58106				UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alaninate(3-)		C43H67N10O27P2	C[C@H]([NH3+])C(=O)NCCCC[C@H](NC(=O)[C@@H](CCC([O-])=O)NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O	InChI=1S/C43H70N10O27P2/c1-17(44)34(62)45-13-8-7-9-23(38(66)47-18(2)35(63)48-20(4)41(68)69)51-39(67)24(10-11-28(57)58)50-36(64)19(3)46-37(65)21(5)76-33-29(49-22(6)55)42(78-25(15-54)31(33)60)79-82(73,74)80-81(71,72)75-16-26-30(59)32(61)40(77-26)53-14-12-27(56)52-43(53)70/h12,14,17-21,23-26,29-33,40,42,54,59-61H,7-11,13,15-16,44H2,1-6H3,(H,45,62)(H,46,65)(H,47,66)(H,48,63)(H,49,55)(H,50,64)(H,51,67)(H,57,58)(H,68,69)(H,71,72)(H,73,74)(H,52,56,70)/p-3/t17-,18+,19-,20+,21?,23-,24+,25+,26+,29+,30+,31+,32+,33+,40+,42?/m0/s1	OOIHXKOMJNILFH-OJLNBEQTSA-K	UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alaninate trianion	1217.99040				formula	C43H67N10O27P2
chebi:117349				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide		C23H25F3N2O7S	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC(F)(F)F	InChI=1S/C23H25F3N2O7S/c1-33-14-3-2-4-16(8-14)36(31,32)28-13-5-6-19-17(7-13)18-9-15(34-20(11-29)22(18)35-19)10-21(30)27-12-23(24,25)26/h2-8,15,18,20,22,28-29H,9-12H2,1H3,(H,27,30)/t15-,18-,20-,22+/m0/s1	MZKZWNSKYYIKNG-DKWQAAHISA-N	530.516		chebi:35358		lincs	LSM-28798;	;formula	C23H25F3N2O7S
chebi:64312		chebi:34832		memantine		3,5-Dimethyltricyclo(3.3.1.1(3,7))decan-1-amine	memantina	1-Amino-3,5-dimethyladamantane	memantine	InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3	BUGYDGFZZOZRHP-UHFFFAOYSA-N	3,5-dimethyladamantan-1-amine	179.30180	CC12CC3CC(C)(C1)CC(N)(C3)C2	3,5-Dimethyl-1-adamantanamine	memantinum	1,3-Dimethyl-5-adamantanamine	C12H21N	3,5-Dimethyl-1-aminoadamantane		chebi:17062		wikipedia	Memantine;	;lincs	LSM-5154;	;kegg	D08174	C13736;	;formula	C12H21N;	;patent	US2011282100;	;cas	19982-08-2;	;drugbank	DB01043;	;pmid	20104942	22414570	21953515	22311362	22425751	22392787	22245025	22297273	22030128	22300835	22329473	22290557	21955815	22327556	22248638	22134197;	;reaxys	2075983
chebi:72504				sphingomyelin 30:0		C35H73N2O6P	sphingomyelin(30:0)	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	SM 30:0	648.5205907999999	SM(30:0)		chebi:64583		formula	C35H73N2O6P
chebi:30358				neopentane		CRSOQBOWXPBRES-UHFFFAOYSA-N	neopentane	72.14878	InChI=1S/C5H12/c1-5(2,3)4/h1-4H3	CC(C)(C)C	(CH3)4C	C5H12	2,2-dimethylpropane		chebi:18310		cas	463-82-1;	;beilstein	1730722;	;gmelin	1850;	;formula	C5H12
chebi:109296				2-[(5-anilino-1,3,4-thiadiazol-2-yl)thio]ethanol		C10H11N3OS2	InChI=1S/C10H11N3OS2/c14-6-7-15-10-13-12-9(16-10)11-8-4-2-1-3-5-8/h1-5,14H,6-7H2,(H,11,12)	WVXJMKWHXSHISK-UHFFFAOYSA-N	253.346	C1=CC=C(C=C1)NC2=NN=C(S2)SCCO		chebi:35683		lincs	LSM-20694;	;formula	C10H11N3OS2
chebi:82411				Brilliant Blue		Brilliant Blue FCF, disodium salt	[Na+].[Na+].CCN(Cc1cccc(c1)S([O-])(=O)=O)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)Cc1cccc(c1)S([O-])(=O)=O)c1ccccc1S([O-])(=O)=O	792.84800	SGHZXLIDFTYFHQ-UHFFFAOYSA-L	C37H34N2Na2O9S3	InChI=1S/C37H36N2O9S3.2Na/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2				cas	3844-45-9;	;kegg	C19352;	;formula	C37H34N2Na2O9S3
chebi:107992				5-chloro-N-[4-(2-furanyl)but-3-en-2-ylideneamino]-2-hydroxybenzamide		CC(=NNC(=O)C1=C(C=CC(=C1)Cl)O)C=CC2=CC=CO2	InChI=1S/C15H13ClN2O3/c1-10(4-6-12-3-2-8-21-12)17-18-15(20)13-9-11(16)5-7-14(13)19/h2-9,19H,1H3,(H,18,20)	C15H13ClN2O3	UILGZOPYAIEXTJ-UHFFFAOYSA-N	304.729		chebi:53443		lincs	LSM-19369;	;formula	C15H13ClN2O3
chebi:133691				catechol beta-D-glucuronide(1-)		catechol glucuronidate	catechol beta-glucuronidate	ICPYZFZFSLTYID-GOVZDWNOSA-M	C12H13O8	catechol glucuronide	catechol beta-glucuronide(1-)	C=1C=CC=C(C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O	catechol beta-D-glucuronidate	catechol glucuronide(1-)	2-hydroxyphenyl beta-D-glucosiduronate	285.227	2-hydroxyphenyl beta-D-glucopyranosiduronate	InChI=1S/C12H14O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/p-1/t7-,8-,9+,10-,12+/m0/s1		chebi:63551	chebi:35757		formula	C12H13O8
chebi:4188				D-glycero-D-manno-heptose 1,7-bisphosphate		C7H16O13P2	LMTGTTLGDUACSJ-NNPWBXLPSA-N	InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/t2-,3+,4+,5+,6-,7?/m1/s1	(5R)-5-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]-1-O-phosphono-D-lyxopyranose	370.14170	[H][C@@]1(OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O				beilstein	11757576;	;kegg	C11472;	;knapsack	C00019572;	;formula	C7H16O13P2
chebi:126794				cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-[oxo(2-pyridinyl)methyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)C(=O)C5=CC=CC=N5)C(=O)C6CCC6)CO	DNTRTSDMDMDTCA-OAQYLSRUSA-N	460.526	InChI=1S/C26H28N4O4/c1-34-17-8-9-18-20(11-17)28-23-21(12-31)30(24(32)16-5-4-6-16)15-26(22(18)23)13-29(14-26)25(33)19-7-2-3-10-27-19/h2-3,7-11,16,21,28,31H,4-6,12-15H2,1H3/t21-/m1/s1	C26H28N4O4				lincs	LSM-38357;	;formula	C26H28N4O4
chebi:126876				1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone		QALVRHUHRKABFC-AKFKNWHVSA-N	420.502	C1COCCC1C(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C52	InChI=1S/C25H28N2O4/c28-16-22-24-19-8-4-5-9-20(19)26(25(30)18-10-12-31-13-11-18)15-21(24)27(22)23(29)14-17-6-2-1-3-7-17/h1-9,18,21-22,24,28H,10-16H2/t21-,22-,24+/m1/s1	C25H28N2O4				lincs	LSM-38439;	;formula	C25H28N2O4
chebi:25099				m-quinone		m-quinones		chebi:36141		
chebi:94308				N2-(4-methoxyphenyl)-6-(1-piperidinylmethyl)-1,3,5-triazine-2,4-diamine		InChI=1S/C16H22N6O/c1-23-13-7-5-12(6-8-13)18-16-20-14(19-15(17)21-16)11-22-9-3-2-4-10-22/h5-8H,2-4,9-11H2,1H3,(H3,17,18,19,20,21)	C16H22N6O	COC1=CC=C(C=C1)NC2=NC(=NC(=N2)N)CN3CCCCC3	314.386	PVHJDJWPRZUURH-UHFFFAOYSA-N		chebi:51683		lincs	LSM-4943;	;formula	C16H22N6O
chebi:133763				YWA1		RTYDQIKVNMHQMZ-UHFFFAOYSA-N	C14H12O6	InChI=1S/C14H12O6/c1-14(19)5-9(17)12-10(20-14)3-6-2-7(15)4-8(16)11(6)13(12)18/h2-4,15-16,18-19H,5H2,1H3	C=1(C=2C(C=C(C1)O)=CC3=C(C2O)C(CC(O3)(C)O)=O)O	276.242				pubchem	100923872;	;formula	C14H12O6
chebi:85145				(2S)-eriodictyol 7-O-(6''-O-galloyl)-beta-D-glucopyranoside		(2S)-5,7,3',4'-Tetrahydroxyflavanone 7-(6-galloylglucoside)	InChI=1S/C28H26O15/c29-13-2-1-10(3-14(13)30)19-8-16(32)22-15(31)6-12(7-20(22)42-19)41-28-26(38)25(37)24(36)21(43-28)9-40-27(39)11-4-17(33)23(35)18(34)5-11/h1-7,19,21,24-26,28-31,33-38H,8-9H2/t19-,21+,24+,25-,26+,28+/m0/s1	O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@@H]1O	SHPCBRSOJXQRDY-RKLFNRSMSA-N	C28H26O15	602.49700	2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside		chebi:48024	chebi:37576	chebi:38739	chebi:22798		knapsack	C00014340;	;reaxys	9245550;	;formula	C28H26O15
chebi:72334				1-O-(alpha-D-galactopyranosyl)-N-pamitoylphytosphingosine		C40H79NO9	N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexadecanamide	HRAAKPGXJOTHIU-WVLAUNTOSA-N	C16:0-alphaGalCer	718.05660	(2R,3S,4S)-1-O-(alpha-D-galactopyarnosyl)-2-palmitoylamino-1,3,4-octadecanetriol	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	InChI=1S/C40H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(44)41-32(31-49-40-39(48)38(47)37(46)34(30-42)50-40)36(45)33(43)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-34,36-40,42-43,45-48H,3-31H2,1-2H3,(H,41,44)/t32-,33+,34+,36-,37-,38-,39+,40-/m0/s1		chebi:59389		patent	US52316;	;pdb	4F7E;	;reaxys	9892881;	;formula	C40H79NO9;	;pmid	23110152
chebi:123249				(2S)-3-methyl-2-[[oxo-(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]amino]pentanoic acid		C17H24N2O3	JBXTXIBJTZOOPH-KWCHVYNWSA-N	304.385	CCC(C)[C@@H](C(=O)O)NC(=O)NC1CCCC2=CC=CC=C12	InChI=1S/C17H24N2O3/c1-3-11(2)15(16(20)21)19-17(22)18-14-10-6-8-12-7-4-5-9-13(12)14/h4-5,7,9,11,14-15H,3,6,8,10H2,1-2H3,(H,20,21)(H2,18,19,22)/t11?,14?,15-/m0/s1				lincs	LSM-34691;	;formula	C17H24N2O3
chebi:76604				MeIQx		InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)	DVCCCQNKIYNAKB-UHFFFAOYSA-N	8-Methyl-IQX	2-Amino-3,8-dimethyl-3H-imidazo(4,5-f)quinoxaline	8-MeIQX	2-Amino-3,8-dimethylimidazo[4,5-f]quinoxaline	Cc1cnc2ccc3n(C)c(N)nc3c2n1	C11H11N5	3,8-dimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine	213.23850				beilstein	4188271;	;kegg	C19255;	;hmdb	HMDB29864;	;formula	C11H11N5;	;cas	77500-04-0;	;pmid	24168237	22138251	23624435	23862679	23681119	24200580	23898916	23810796	23600962;	;reaxys	4188271
chebi:31629				Flutoprazepam		Flutoprazepam	C19H16ClFN2O				cas	25967-29-7;	;kegg	D01279;	;formula	C19H16ClFN2O
chebi:82073				Pyridinitril		OVZITGHGWBXFEA-UHFFFAOYSA-N	Clc1nc(Cl)c(C#N)c(-c2ccccc2)c1C#N	274.10500	InChI=1S/C13H5Cl2N3/c14-12-9(6-16)11(8-4-2-1-3-5-8)10(7-17)13(15)18-12/h1-5H	C13H5Cl2N3				cas	1086-02-8;	;kegg	C18931;	;formula	C13H5Cl2N3
chebi:110710				2-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		485.577	InChI=1S/C25H35N5O5/c1-17-11-30(12-19-9-26-16-27-10-19)18(2)14-35-22-7-6-20(28-24(31)15-33-4)8-21(22)25(32)29(3)13-23(17)34-5/h6-10,16-18,23H,11-15H2,1-5H3,(H,28,31)/t17-,18-,23-/m1/s1	LMAOWKPBCKGOJC-PMAPCBKXSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3	C25H35N5O5		chebi:24995		lincs	LSM-22155;	;formula	C25H35N5O5
chebi:82357				N-Nitrosodiethanolamine		InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2	134.13380	C4H10N2O3	OCCN(CCO)N=O	YFCDLVPYFMHRQZ-UHFFFAOYSA-N				cas	1116-54-7;	;kegg	C19278;	;formula	C4H10N2O3
chebi:111622				1-[[(2S,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	InChI=1S/C26H33F3N4O4/c1-16-13-33(17(2)15-34)24(35)20-7-6-8-21(31(3)4)23(20)37-22(16)14-32(5)25(36)30-19-11-9-18(10-12-19)26(27,28)29/h6-12,16-17,22,34H,13-15H2,1-5H3,(H,30,36)/t16-,17+,22-/m1/s1	UASMVRRVZNRGSL-HYFFOGBASA-N	522.561	C26H33F3N4O4				lincs	LSM-23036;	;formula	C26H33F3N4O4
chebi:36523				humulane		CC1CCCC(C)CCC(C)(C)CCC1	1,1,4,8-tetramethylcycloundecane	C15H30	humulane	UTJJFHJHTZKQSW-UHFFFAOYSA-N	210.39870	InChI=1S/C15H30/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h13-14H,5-12H2,1-4H3				beilstein	1902327;	;formula	C15H30
chebi:123296				2-[[(3,5-dimethylphenyl)-oxomethyl]amino]acetic acid [2-[4-(2-naphthalenylsulfonyl)-1-piperazinyl]-2-oxoethyl] ester		CC1=CC(=CC(=C1)C(=O)NCC(=O)OCC(=O)N2CCN(CC2)S(=O)(=O)C3=CC4=CC=CC=C4C=C3)C	InChI=1S/C27H29N3O6S/c1-19-13-20(2)15-23(14-19)27(33)28-17-26(32)36-18-25(31)29-9-11-30(12-10-29)37(34,35)24-8-7-21-5-3-4-6-22(21)16-24/h3-8,13-16H,9-12,17-18H2,1-2H3,(H,28,33)	523.603	NWXUUVZWNJIURR-UHFFFAOYSA-N	C27H29N3O6S		chebi:23643		lincs	LSM-34738;	;formula	C27H29N3O6S
chebi:51561				rubidium tetrabromoaurate		InChI=1S/Au.4BrH.Rb/h;4*1H;/q+3;;;;;+1/p-4	602.05035	rubidium tetrabromidoaurate(1-)	VVCFEWRDPGNGSB-UHFFFAOYSA-J	AuBr4Rb	Rb[AuBr4]	rubidium tetrabromoaurate(III)	[Rb+].Br[Au-](Br)(Br)Br	rubidium tetrabromidoaurate(III)				cas	13464-73-8;	;gmelin	168500;	;formula	AuBr4Rb
chebi:44789				N-(PHOSPHONACETYL)-L-ASPARTIC ACID		C6H10NO8P	N-(PHOSPHONACETYL)-L-ASPARTIC ACID	255.120	InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/t3-/m0/s1	ZZKNRXZVGOYGJT-VKHMYHEASA-N	N-(phosphonoacetyl)-L-aspartic acid	C([C@@H](C(=O)O)NC(=O)CP(=O)(O)O)C(=O)O				pdbechem	PAL;	;lincs	LSM-6202;	;formula	C6H10NO8P
chebi:115791				N-[(4S,7S,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C	InChI=1S/C28H39N3O5/c1-7-27(32)29-22-12-13-25-23(14-22)28(33)30(4)17-26(35-6)19(2)15-31(20(3)18-36-25)16-21-10-8-9-11-24(21)34-5/h8-14,19-20,26H,7,15-18H2,1-6H3,(H,29,32)/t19-,20-,26+/m0/s1	KZQLWMFDTATSFP-CUVVAGTFSA-N	C28H39N3O5	497.627		chebi:24995		lincs	LSM-27248;	;formula	C28H39N3O5
chebi:16785		chebi:14167	chebi:4599	chebi:23797		diisopropyl hydrogen phosphate		CC(C)OP(O)(=O)OC(C)C	Diisopropyl phosphate	Phosphoric acid, bis(1-methylethyl) ester	C6H15O4P	InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)	Diisopropylphosphate	diisopropyl hydrogen phosphate	182.15470	WZPMZMCZAGFKOC-UHFFFAOYSA-N				cas	1611-31-0;	;kegg	C03113;	;formula	C6H15O4P
chebi:93308				(2R,4S)-4-[[anilino(oxo)methyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid		C1[C@@H](C2=C(C=C(C=C2N[C@H]1C(=O)O)Cl)Cl)NC(=O)NC3=CC=CC=C3	380.226	UCKHICKHGAOGAP-UONOGXRCSA-N	InChI=1S/C17H15Cl2N3O3/c18-9-6-11(19)15-12(7-9)21-14(16(23)24)8-13(15)22-17(25)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,23,24)(H2,20,22,25)/t13-,14+/m0/s1	C17H15Cl2N3O3				lincs	LSM-3665;	;formula	C17H15Cl2N3O3
chebi:86180				4-hydroxynon-2-enoic acid		C9H16O3	InChI=1S/C9H16O3/c1-2-3-4-5-8(10)6-7-9(11)12/h6-8,10H,2-5H2,1H3,(H,11,12)	4-hydroxynon-2-enoic acid	4-hydroxy-2-nonenoic acid	4-HNA	172.22150	HNA	CCCCCC(O)C=CC(O)=O	RLNIWODKAMVILO-UHFFFAOYSA-N	4HNA		chebi:59202	chebi:53339	chebi:24654	chebi:59554		reaxys	8139118;	;formula	C9H16O3
chebi:101666				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-1-phenylmethanesulfonamide		InChI=1S/C24H30N4O5S/c1-32-21-9-5-8-19(14-21)23-15-28(27-25-23)13-12-20-10-11-22(24(16-29)33-20)26-34(30,31)17-18-6-3-2-4-7-18/h2-9,14-15,20,22,24,26,29H,10-13,16-17H2,1H3/t20-,22+,24+/m0/s1	COC1=CC=CC(=C1)C2=CN(N=N2)CC[C@@H]3CC[C@H]([C@H](O3)CO)NS(=O)(=O)CC4=CC=CC=C4	486.586	C24H30N4O5S	LQIYJTVMCFCXBS-BGWNEDDSSA-N				lincs	LSM-13029;	;formula	C24H30N4O5S
chebi:3696		chebi:148701	chebi:666483		cidofovir anhydrous		({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid	1-(S)-[3-hydroxy-2-(phosphonomethoxy)propyl]cytosine	InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1	Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1	(S)-1-(3-hydroxy-2-phosphonomethoxypropyl)cytosine	(S)-1-[3-hydroxy-2-(phosphonomethoxy)propyl]cytosine	279.18700	(S)-HPMPC	C8H14N3O6P	VWFCHDSQECPREK-LURJTMIESA-N	CDV	Cidofovir anhydrous	(S)-1-[3-hydroxy-2-(phosphonylmethoxy)propyl]cytosine	(S)-(3-(4-amino-2-oxopyrimidin-1(2H)-yl)-1-hydroxypropan-2-yloxy)methylphosphonic acid	cidofovir	[(S)-2-(4-Amino-2-oxo-2H-pyrimidin-1-yl)-1-hydroxymethyl-ethoxymethyl]-phosphonic acid	1-[(S)-3-hydroxy-2-(phosphonomethoxy)propyl]cytosine	Cidofovir				wikipedia	Cidofovir;	;beilstein	5080484;	;kegg	C06909;	;formula	C8H14N3O6P	279.18700;	;drugbank	DB00369;	;cas	113852-37-2;	;patent	US5142051	EP253412
chebi:1826				4-Dihydroxyethyl-8,9-epoxy-enediyne		226.228	OC[C@H](O)C1=C/C#C[C@@H]2O[C@@]22C=CC=C2C#C\\1	C14H10O3	VMDQGDOIIPCVIS-QNPGQJGNSA-N	4-Dihydroxyethyl-8,9-epoxy-enediyne	InChI=1S/C14H10O3/c15-9-12(16)10-3-1-5-13-14(17-13)8-2-4-11(14)7-6-10/h2-4,8,12-13,15-16H,9H2/b10-3+/t12-,13-,14+/m0/s1				kegg	C11446;	;formula	C14H10O3
chebi:69964				Metasequirin D		C19H22O6	DCEHETRPHUXAHR-ORCRKBFJSA-N	COc1cc(\\C=C\\[C@H]([C@H](O)CO)c2ccc(O)c(OC)c2)ccc1O	(E,2S,3S)-3,5-bis(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,2-diol	InChI=1S/C19H22O6/c1-24-18-9-12(4-7-15(18)21)3-6-14(17(23)11-20)13-5-8-16(22)19(10-13)25-2/h3-10,14,17,20-23H,11H2,1-2H3/b6-3+/t14-,17+/m0/s1	346.37440				pmid	21226514;	;formula	C19H22O6
chebi:125423				(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxy-3-indolyl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone		CCC(C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)CC	JWOGUUIOCYMBPV-LQJYRIKDSA-N	InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22?,26-,27-,29+,30-/m0/s1	623.784	C34H49N5O6		chebi:23449		lincs	LSM-36911;	;formula	C34H49N5O6
chebi:77212				(17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoate		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCC([O-])=O	469.76260	C32:5(omega-3)(1-)	(17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoate	InChI=1S/C32H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-31H2,1H3,(H,33,34)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-	all-cis-dotriaconta-17,20,23,26,29-pentaenoate	C32H53O2	PQBCYTBVNFCCOI-JLNKQSITSA-M	(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate		chebi:76567	chebi:78082	chebi:58950		formula	C32H53O2
chebi:110103				LSM-21530		InChI=1S/C26H33N3O5/c1-5-6-19-9-21-25(27-11-19)34-24(17(2)12-29(26(21)31)18(3)15-30)14-28(4)13-20-7-8-22-23(10-20)33-16-32-22/h5-11,17-18,24,30H,12-16H2,1-4H3/t17-,18-,24+/m0/s1	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)CC3=CC4=C(C=C3)OCO4)C)[C@@H](C)CO	RIYOKFYBASFFQM-LLJLJFOGSA-N	467.558	C26H33N3O5				lincs	LSM-21530;	;formula	C26H33N3O5
chebi:24175				galacturonate		C6H9O7		chebi:33812		formula	C6H9O7
chebi:85481				4-hydroxy-6-(14-hydroxytetradecyl)-pyran-2-one		324.45500	OCCCCCCCCCCCCCCc1cc(O)cc(=O)o1	4-hydroxy-6-(14-hydroxytetradecyl)-2H-pyran-2-one	XQYXHPDYWOHVHV-UHFFFAOYSA-N	C19H32O4	4-hydroxy-6-(14-hydroxytetradecyl)-pyran-2-one	15-hydroxypentadecanoyl triketide pyrone	InChI=1S/C19H32O4/c20-14-12-10-8-6-4-2-1-3-5-7-9-11-13-18-15-17(21)16-19(22)23-18/h15-16,20-21H,1-14H2		chebi:15734	chebi:85514		reaxys	10199504;	;formula	C19H32O4;	;pmid	15984864
chebi:77376				1-(beta-hydroxyacyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion		1-(3-hydroxyacyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion	1-beta-hydroxyacyl-2-acyl-sn-glycero-3-phosphoethanolamine	C9H16NO9PR2	[NH3+]CCOP([O-])(=O)OC[C@H](COC(=O)CC(O)[*])OC([*])=O		chebi:64612		formula	C9H16NO9PR2
chebi:127074				[(3aR,4S,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone		CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)Br)C(=O)C4CCCCC4)CO	BKTNQFPVSPQVST-IPELMVKDSA-N	C20H27BrN2O2	407.345	InChI=1S/C20H27BrN2O2/c1-22-17-8-7-14(21)11-16(17)19-15(18(22)12-24)9-10-23(19)20(25)13-5-3-2-4-6-13/h7-8,11,13,15,18-19,24H,2-6,9-10,12H2,1H3/t15-,18+,19-/m0/s1				lincs	LSM-38637;	;formula	C20H27BrN2O2
chebi:9925				sodium valproate		AEQFSUDEHCCHBT-UHFFFAOYSA-M	166.19327	Valproate sodium	InChI=1S/C8H16O2.Na/c1-3-5-7(6-4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1	sodium 2-propylpentanoate	[Na+].CCCC(CCC)C([O-])=O	C8H15O2Na	Depakene	Epilim	2-Propylvaleric acid sodium salt				cas	1069-66-5;	;kegg	D00710;	;formula	C8H15O2Na
chebi:92690				4-[(1-methyl-5-tetrazolyl)thio]-5-phenylthieno[2,3-d]pyrimidine		C14H10N6S2	326.402	InChI=1S/C14H10N6S2/c1-20-14(17-18-19-20)22-13-11-10(9-5-3-2-4-6-9)7-21-12(11)15-8-16-13/h2-8H,1H3	CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=CC=C4	HIPMWEIBNDUPSH-UHFFFAOYSA-N		chebi:35683		lincs	LSM-2869;	;formula	C14H10N6S2
chebi:109474				2-[3-(4-morpholinyl)propylamino]-9-xanthenone		InChI=1S/C20H22N2O3/c23-20-16-4-1-2-5-18(16)25-19-7-6-15(14-17(19)20)21-8-3-9-22-10-12-24-13-11-22/h1-2,4-7,14,21H,3,8-13H2	MXYRASMCXVZAHG-UHFFFAOYSA-N	C1COCCN1CCCNC2=CC3=C(C=C2)OC4=CC=CC=C4C3=O	C20H22N2O3	338.401		chebi:51149		lincs	LSM-20871;	;formula	C20H22N2O3
chebi:123018				2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		LRUFLDYNMXBWAO-MDRZDLKXSA-N	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)OC	321.369	InChI=1S/C17H23NO5/c1-18(2)10-4-5-14-12(6-10)13-7-11(8-16(20)21-3)22-15(9-19)17(13)23-14/h4-6,11,13,15,17,19H,7-9H2,1-3H3/t11-,13-,15-,17+/m1/s1	C17H23NO5				lincs	LSM-34461;	;formula	C17H23NO5
chebi:128129				LSM-39684		C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC	C25H35N3O6	KKWAEGUSNQIREC-VJMBVAOUSA-N	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20-,21-,22-/m0/s1	473.563		chebi:24995		lincs	LSM-39684;	;formula	C25H35N3O6
chebi:48477				methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalaninate		COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)N(C)Cc1c(Cl)cccc1Cl	methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-N-methylalaninate	NSZLNWDQQOHFKP-UHFFFAOYSA-N	InChI=1S/C27H22Cl4N2O2/c1-33(15-18-19(28)5-3-6-20(18)29)25(27(34)35-2)14-16-9-11-23-17(13-16)10-12-24(32-23)26-21(30)7-4-8-22(26)31/h3-13,25H,14-15H2,1-2H3	548.28800	C27H22Cl4N2O2	methyl 2-[(2,6-dichlorobenzyl)(methyl)amino]-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate		chebi:25248	chebi:23697	chebi:46874		patent	EP1870402;	;formula	C27H22Cl4N2O2
chebi:96863				1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)N=N2)[C@@H](C)CO	526.553	InChI=1S/C24H33F3N6O4/c1-16-11-33(17(2)14-34)22(35)5-4-10-32-12-20(29-30-32)15-37-21(16)13-31(3)23(36)28-19-8-6-18(7-9-19)24(25,26)27/h6-9,12,16-17,21,34H,4-5,10-11,13-15H2,1-3H3,(H,28,36)/t16-,17-,21-/m0/s1	DVUZCPZOEGBIKA-FIKGOQFSSA-N	C24H33F3N6O4		chebi:24995		lincs	LSM-8242;	;formula	C24H33F3N6O4
chebi:94393				LSM-5073		470.599	C28H38O6	DBRXOUCRJQVYJQ-MZNHJNIISA-N	InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15?,16-,18-,19-,20?,21+,23+,24-,26+,27-,28+/m1/s1	CC1=C(C(=O)O[C@@H](C1)C(C)[C@H]2CC[C@H]3[C@]2(CCC4[C@@H]3C[C@@H]5[C@@]6([C@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO		chebi:74716		lincs	LSM-5073;	;formula	C28H38O6
chebi:129576				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide		C30H42FN3O5S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	InChI=1S/C30H42FN3O5S/c1-21-17-34(22(2)20-35)30(36)16-24-15-26(32-40(37,38)27-12-9-25(31)10-13-27)11-14-28(24)39-29(21)19-33(3)18-23-7-5-4-6-8-23/h9-15,21-23,29,32,35H,4-8,16-20H2,1-3H3/t21-,22-,29+/m1/s1	575.737	PDBJVVYDADTSQQ-QLVXXPONSA-N		chebi:35358		lincs	LSM-41127;	;formula	C30H42FN3O5S
chebi:38361				(2E,4Z)-hexa-2,4-dienoic acid		C6H8O2	WSWCOQWTEOXDQX-AWYLAFAOSA-N	InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2-,5-4+	(2E,4Z)-SA	(2E,4Z)-hexa-2,4-dienoic acid	112.12652	C\\C=C/C=C/C(O)=O	(2E,4Z)-2,4-hexadienoic acid	(2E,4Z)-sorbic acid		chebi:35962		beilstein	1720453;	;pmid	11206806;	;formula	C6H8O2
chebi:48939				(25R)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol		(25R)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol	C27H48O4	XJZGNVBLVFOSKJ-IUFSEJPUSA-N	436.66762	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)CO	InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16-,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1		chebi:17278		beilstein	3216863;	;formula	C27H48O4
chebi:80410				Cyclopropanecarboxyl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C1CC1	835.60800	InChI=1S/C25H40N7O17P3S/c1-25(2,19(35)22(36)28-6-5-15(33)27-7-8-53-24(37)13-3-4-13)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,3-10H2,1-2H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19?,23-/m1/s1	NCSHVCWGZZSPQT-NNYIDDMCSA-N	C25H40N7O17P3S				cas	52530-01-5;	;kegg	C16268;	;formula	C25H40N7O17P3S
chebi:75193				tetrazolium violet		384.86100	Tetrazolium purple	3-(1-naphthyl)-2,5-diphenyl-2H-tetrazol-3-ium chloride	InChI=1S/C23H17N4.ClH/c1-3-11-19(12-4-1)23-24-26(20-14-5-2-6-15-20)27(25-23)22-17-9-13-18-10-7-8-16-21(18)22;/h1-17H;1H/q+1;/p-1	C23H17ClN4	RONADMZTCCPLEF-UHFFFAOYSA-M	2,5-Diphenyl-3(1-naphthyl)-2H-tetrazolium chloride	TV	Violet tetrazolium	[Cl-].c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1cccc2ccccc12				cas	1719-71-7;	;patent	WO0182780	US6376525	EP1520882	EP1294922;	;pmid	19407976	22365238	10960617	16314959	23390902	18547555	23134805	16233537	19520722	16349397	18965691	14562908;	;formula	C23H17ClN4;	;reaxys	14391576
chebi:133187				2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid		InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)	C13H15N3O3	CLQMBPJKHLGMQK-UHFFFAOYSA-N	C1(C(N=C(N1)C2=C(C=CC=N2)C(=O)O)=O)(C(C)C)C	261.277	2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid		chebi:26420		formula	C13H15N3O3
chebi:116918				1-[5-(4-chloro-3-nitrophenyl)-2-furanyl]-N-[3-(2-furanyl)-2-imidazo[1,2-a]pyridinyl]methanimine		C22H13ClN4O4	InChI=1S/C22H13ClN4O4/c23-16-8-6-14(12-17(16)27(28)29)18-9-7-15(31-18)13-24-22-21(19-4-3-11-30-19)26-10-2-1-5-20(26)25-22/h1-13H	432.817	AYBYEPHXICIWIQ-UHFFFAOYSA-N	C1=CC2=NC(=C(N2C=C1)C3=CC=CO3)N=CC4=CC=C(O4)C5=CC(=C(C=C5)Cl)[N+](=O)[O-]				lincs	LSM-28368;	;formula	C22H13ClN4O4
chebi:77233				(17Z,20Z,23Z,26Z)-dotriacontatetraenoate		MJHWTWLEKCSGAR-DOFZRALJSA-M	471.77840	all-cis-dotriaconta-17,20,23,26-tetraenoate	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCC([O-])=O	InChI=1S/C32H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-31H2,1H3,(H,33,34)/p-1/b7-6-,10-9-,13-12-,16-15-	C32:4(omega-6)(1-)	(17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoate	(17Z,20Z,23Z,26Z)-dotriacontatetraenoate	C32H55O2		chebi:76567	chebi:58950	chebi:78081		formula	C32H55O2
chebi:59330				(S)-carbinoxamine maleate		InChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-;/m0./s1	levocarbinoxamine maleate	2-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine maleate	C20H23ClN2O5	2-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine (2Z)-but-2-enedioate	GVNWHCVWDRNXAZ-ZSJYYTRTSA-N	OC(=O)\\C=C/C(O)=O.CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1	rotoxamine maleate	406.86000		chebi:31353		beilstein	5699026;	;drugbank	DB00748;	;formula	C20H23ClN2O5
chebi:88903				(±)-cis-Linalyl oxide		cis-Linalool 3,6-oxide	2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol	170.249	InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m1/s1	5-Ethenyltetrahydro-a,a,5-trimethyl-(2R,5S)-rel-2-Furanmethanol	Linalool oxide I	O1[C@@](CC[C@@H]1C(O)(C)C)(C=C)C	Linalool oxide B	(Z)-Furanoid linalool oxide	cis-Furanoid linalool oxide	BRHDDEIRQPDPMG-PSASIEDQSA-N	C10H18O2	5-Ethenyltetrahydro-a,a,5-trimethyl-cis-2-Furanmethanol				cas	5989-33-3;	;hmdb	HMDB40726;	;knapsack	C00034746;	;formula	C10H18O2;	;pmid	17314143
chebi:58360				1-aminocyclopropanecarboxylic acid zwitterion		1-ammoniocyclopropanecarboxylate	101.10390	PAJPWUMXBYXFCZ-UHFFFAOYSA-N	1-azaniumylcyclopropanecarboxylate	InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)	1-aminocyclopropane-1-carboxylate	C4H7NO2	[NH3+]C1(CC1)C([O-])=O				metacyc	CPD-68;	;formula	C4H7NO2
chebi:83315				vorapaxar(1+)		InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/p+1/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1	493.58910	CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\\C=C\\c2ccc(c[nH+]2)-c2cccc(F)c2)C1	C29H34FN2O4	ZBGXUVOIWDMMJE-QHNZEKIYSA-O	2-[(E)-2-{(3R,3aS,4S,4aR,7R,8aR,9aR)-7-[(ethoxycarbonyl)amino]-3-methyl-1-oxododecahydronaphtho[2,3-c]furan-4-yl}ethenyl]-5-(3-fluorophenyl)pyridinium				formula	C29H34FN2O4
chebi:106218				N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		MIBYCFWLJSOUAV-SWYRRKHMSA-N	564.717	C27H36N2O7S2	InChI=1S/C27H36N2O7S2/c1-6-7-8-10-22-13-14-27-25(15-22)36-26(20(2)17-29(21(3)19-30)38(27,33)34)18-28(4)37(31,32)24-12-9-11-23(16-24)35-5/h9,11-16,20-21,26,30H,6-7,17-19H2,1-5H3/t20-,21+,26+/m1/s1	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)C)[C@@H](C)CO		chebi:35358		lincs	LSM-17579;	;formula	C27H36N2O7S2
chebi:62807				iron methylchlorin(2-)		ZJLLQWSACVGYEC-UHFFFAOYSA-J	InChI=1S/C33H38N4O4.Fe/c1-16-17(2)24-13-27-20(5)33(6,7)30(37-27)15-26-19(4)22(9-11-32(40)41)29(36-26)14-28-21(8-10-31(38)39)18(3)25(35-28)12-23(16)34-24;/h12-15,20H,8-11H2,1-7H3,(H4,34,35,36,37,38,39,40,41);/q;+2/p-4	C33H34FeN4O4	606.49200	CC1C2=[N+]3C(=Cc4c(C)c(CCC([O-])=O)c5C=C6C(CCC([O-])=O)=C(C)C7=[N+]6[Fe--]3(n45)n3c(=C2)c(C)c(C)c3=C7)C1(C)C		chebi:28965		pmid	11162466;	;formula	C33H34FeN4O4
chebi:35592				2H-pyran		82.10054	InChI=1S/C5H6O/c1-2-4-6-5-3-1/h1-4H,5H2	MGADZUXDNSDTHW-UHFFFAOYSA-N	C5H6O	2H-pyran	C1OC=CC=C1		chebi:35594		beilstein	3535541;	;formula	C5H6O
chebi:75013				Val-Leu		CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O	L-valyl-L-leucine	230.30400	InChI=1S/C11H22N2O3/c1-6(2)5-8(11(15)16)13-10(14)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1	XCTHZFGSVQBHBW-IUCAKERBSA-N	L-Val-L-Leu	N-L-Valyl-L-leucine	VL	Valyl-Leucine	C11H22N2O3	Valylleucine		chebi:46761		cas	3989-97-7;	;hmdb	HMDB29131;	;reaxys	1727421;	;formula	C11H22N2O3
chebi:58750				(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oate		InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/p-1/t16-,17-,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1	(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oate	ITZYGDKGRKKBSN-RXDNHGQQSA-M	C27H45O4	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C([O-])=O	433.64380		chebi:36235		formula	C27H45O4
chebi:116922				3-amino-5-[3-(methylamino)propyl]-1H-pyrazole-4-carbonitrile		CNCCCC1=C(C(=NN1)N)C#N	C8H13N5	InChI=1S/C8H13N5/c1-11-4-2-3-7-6(5-9)8(10)13-12-7/h11H,2-4H2,1H3,(H3,10,12,13)	FJYUWIMEBHUCPT-UHFFFAOYSA-N	179.223		chebi:18000		lincs	LSM-28372;	;formula	C8H13N5
chebi:103080				N-[(2R,4aS,12aR)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@H](CC[C@@H](O3)CC(=O)NCC4=CC(=CC=C4)F)N(C2=O)C	497.560	BYJFOJVMGKORHN-SFLYRZDNSA-N	C27H32FN3O5	InChI=1S/C27H32FN3O5/c1-3-5-25(32)30-19-8-11-23-21(13-19)27(34)31(2)22-10-9-20(36-24(22)16-35-23)14-26(33)29-15-17-6-4-7-18(28)12-17/h4,6-8,11-13,20,22,24H,3,5,9-10,14-16H2,1-2H3,(H,29,33)(H,30,32)/t20-,22+,24+/m1/s1				lincs	LSM-14425;	;formula	C27H32FN3O5
chebi:96127				3-(2,5-difluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		SYMAGNSCDPNOSH-MFEFFIJZSA-N	C26H30F2N4O5	516.538	InChI=1S/C26H30F2N4O5/c1-16-13-32(17(2)15-33)25(34)20-10-18(6-5-9-36-4)12-29-24(20)37-23(16)14-31(3)26(35)30-22-11-19(27)7-8-21(22)28/h7-8,10-12,16-17,23,33H,9,13-15H2,1-4H3,(H,30,35)/t16-,17+,23-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)NC3=C(C=CC(=C3)F)F)[C@H](C)CO				lincs	LSM-7506;	;formula	C26H30F2N4O5
chebi:124425				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CNC)[C@@H](C)CO	ZXKRGMHNDBNPIZ-AVYPCKFXSA-N	412.483	InChI=1S/C22H28N4O4/c1-14-12-26(15(2)13-27)22(29)18-10-17(4-5-19(18)30-20(14)11-23-3)25-21(28)16-6-8-24-9-7-16/h4-10,14-15,20,23,27H,11-13H2,1-3H3,(H,25,28)/t14-,15-,20-/m0/s1	C22H28N4O4		chebi:25529		lincs	LSM-35867;	;formula	C22H28N4O4
chebi:79485				3beta-Hydroxy-16beta-(hydroxymethyl)-5alpha-androstan-17-one		InChI=1S/C20H32O3/c1-19-7-5-14(22)10-13(19)3-4-15-16(19)6-8-20(2)17(15)9-12(11-21)18(20)23/h12-17,21-22H,3-11H2,1-2H3/t12-,13+,14+,15-,16+,17+,19+,20+/m1/s1	320.46630	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1C[C@H](CO)C2=O	C20H32O3	KQHKUOHLCRQQSG-CZUADDKVSA-N				kegg	C14961;	;formula	C20H32O3
chebi:111218				4-amino-N'-[(4-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide		InChI=1S/C10H9N7O3/c11-9(8-10(12)16-20-15-8)14-13-5-6-1-3-7(4-2-6)17(18)19/h1-5H,(H2,11,14)(H2,12,16)	C1=CC(=CC=C1C=NN=C(C2=NON=C2N)N)[N+](=O)[O-]	FHMGFNBZNMKHGW-UHFFFAOYSA-N	275.224	C10H9N7O3				lincs	LSM-22674;	;formula	C10H9N7O3
chebi:59463				phenolic glycolipid K-I		CCC(OC)C(C)CCCCC(CC(CCCCCCCCCCCCCCCCCc1ccc(O[C@@H]2O[C@@H](C)[C@H](OC)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O[C@@H]5C[C@@H](O)[C@H](OC)[C@@H](C)O5)[C@@H]4OC)[C@H]3OC)[C@H]2OC)cc1)OC(C)=O)OC(C)=O	4-[18,20-bis(acyloxy)-26-methoxy-25-methyloctacosyl]phenyl 2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl-(1->3)-4-O-acetyl-6-deoxy-2-O-methyl-alpha-L-galactopyranosyl-(1->3)-6-deoxy-2-O-methyl-alpha-L-mannopyranosyl-(1->3)-6-deoxy-2,4-di-O-methyl-alpha-L-mannopyranoside	PGL G-I	4-[18,20-bis(acyloxy)-26-methoxy-25-methyloctacosyl]phenyl 2,6-dideoxy-4-O-methyl-alpha-D-arabino-hexopyranosyl-(1->3)-4-O-acetyl-2-O-methyl-alpha-L-fucopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranosyl-(1->3)-2,4-di-O-methyl-alpha-L-rhamnopyranoside	PGL K-I	Phe Gl K-I	C69H116O22R2	1327.71520	phenolic glycolipid G-I				pmid	1691978;	;formula	C69H116O22R2
chebi:99461				(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxobutylamino)-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C25H40N4O5	RUFIKNIWNRYTLQ-NPPFBWRTSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)NCCC)C	476.610	InChI=1S/C25H40N4O5/c1-7-9-23(30)27-19-10-11-21-20(13-19)24(31)28(5)15-22(33-6)17(3)14-29(18(4)16-34-21)25(32)26-12-8-2/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,26,32)(H,27,30)/t17-,18-,22+/m0/s1		chebi:24995		lincs	LSM-10840;	;formula	C25H40N4O5
chebi:58818				(1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate		C14H13O9	XYCATPIYKOARSZ-OAIFWDMCSA-K	(1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate	(1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatoethenyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate	InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/p-3/t7-,9+,11-,12-/m1/s1	325.24760	O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=C[C@@H]([C@H]1C([O-])=O)C(=O)CCC([O-])=O		chebi:27092		beilstein	11278469;	;formula	C14H13O9
chebi:77821				ent-dextilidine		(-)-ethyl trans-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate	InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m0/s1	CCOC(=O)[C@]1(CCC=C[C@@H]1N(C)C)c1ccccc1	C17H23NO2	ethyl (1R,2S)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate	WDEFBBTXULIOBB-DOTOQJQBSA-N	273.37000		chebi:77817		formula	C17H23NO2
chebi:103072				LSM-14417		C29H35N3O3	InChI=1S/C29H35N3O3/c1-21-16-32(22(2)19-33)29(34)27-11-7-6-10-26(27)25-9-5-4-8-24(25)20-35-28(21)18-31(3)17-23-12-14-30-15-13-23/h4-15,21-22,28,33H,16-20H2,1-3H3/t21-,22-,28-/m1/s1	473.608	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	KEOFNYFHDQHRAV-DQCZWYHMSA-N		chebi:18000		lincs	LSM-14417;	;formula	C29H35N3O3
chebi:109487				4-[5-[[[(5-bromo-3-pyridinyl)-oxomethyl]hydrazinylidene]methyl]-2-furanyl]benzoic acid ethyl ester		C20H16BrN3O4	442.263	InChI=1S/C20H16BrN3O4/c1-2-27-20(26)14-5-3-13(4-6-14)18-8-7-17(28-18)12-23-24-19(25)15-9-16(21)11-22-10-15/h3-12H,2H2,1H3,(H,24,25)	CCOC(=O)C1=CC=C(C=C1)C2=CC=C(O2)C=NNC(=O)C3=CC(=CN=C3)Br	JBZPKMIVMICUKG-UHFFFAOYSA-N		chebi:36054		lincs	LSM-20885;	;formula	C20H16BrN3O4
chebi:70288				Torrubiellone C		C22H23NO5	InChI=1S/C22H23NO5/c1-2-15(14-24)7-5-3-4-6-8-19(26)20-21(27)18(13-23-22(20)28)16-9-11-17(25)12-10-16/h3-13,15,24-25H,2,14H2,1H3,(H2,23,27,28)/b4-3+,7-5+,8-6+	CCC(CO)\\C=C\\C=C\\C=C\\C(=O)c1c(O)c(c[nH]c1=O)-c1ccc(O)cc1	BKSPTJGGAGGDSV-OKWWDJPNSA-N	4-hydroxy-3-[(2E,4E,6E)-8-(hydroxymethyl)deca-2,4,6-trienoyl]-5-(4-hydroxyphenyl)-1H-pyridin-2-one	381.42170				pmid	21090800;	;formula	C22H23NO5
chebi:103521				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		InChI=1S/C34H50N4O6/c1-23(2)35-34(42)37(6)21-31-24(3)20-38(25(4)22-39)33(41)29-19-28(36-32(40)18-27-13-8-7-9-14-27)15-16-30(29)44-26(5)12-10-11-17-43-31/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H,35,42)(H,36,40)/t24-,25+,26+,31-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	610.785	C34H50N4O6	JEEWDARUSPNTGW-SQRAXXTESA-N		chebi:24995		lincs	LSM-14865;	;formula	C34H50N4O6
chebi:82397				Benz[a]acridine		229.27590	JEGZRTMZYUDVBF-UHFFFAOYSA-N	c1ccc2nc3ccc4ccccc4c3cc2c1	C17H11N	InChI=1S/C17H11N/c1-3-7-14-12(5-1)9-10-17-15(14)11-13-6-2-4-8-16(13)18-17/h1-11H				cas	225-11-6;	;kegg	C19337;	;formula	C17H11N
chebi:98691				(3S,6aS,8S,10aS)-N-(3-chlorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C26H32ClN3O5	QYSMODXJNCJWNA-ADWPFFDDSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)NC4=CC(=CC=C4)Cl)O	502.003	InChI=1S/C26H32ClN3O5/c1-17(18-6-3-2-4-7-18)28-25(32)13-22-10-11-23-24(35-22)16-34-15-21(31)14-30(23)26(33)29-20-9-5-8-19(27)12-20/h2-9,12,17,21-24,31H,10-11,13-16H2,1H3,(H,28,32)(H,29,33)/t17-,21+,22+,23+,24-/m1/s1				lincs	LSM-10070;	;formula	C26H32ClN3O5
chebi:35928				dimethyl peroxide		COOC	62.06784	SRXOCFMDUSFFAK-UHFFFAOYSA-N	dimethyl peroxide	methyl peroxide	InChI=1S/C2H6O2/c1-3-4-2/h1-2H3	(methylperoxy)methane	C2H6O2		chebi:25702		beilstein	1730817;	;cas	690-02-8;	;gmelin	305275;	;formula	C2H6O2
chebi:100007				LSM-11386		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C#N)C5=CC=CC=C5N2C)[C@H](C)CO	600.730	InChI=1S/C33H36N4O5S/c1-22-18-37(23(2)20-38)33(39)32-31(28-14-7-8-15-29(28)36(32)4)27-13-6-5-11-25(27)21-42-30(22)19-35(3)43(40,41)26-12-9-10-24(16-26)17-34/h5-16,22-23,30,38H,18-21H2,1-4H3/t22-,23-,30-/m1/s1	C33H36N4O5S	DEQYHGFYIZKXEQ-IQLGONJTSA-N		chebi:46867		lincs	LSM-11386;	;formula	C33H36N4O5S
chebi:93583				4-(1H-benzimidazol-2-ylmethylthio)-2-methylbenzofuro[3,2-d]pyrimidine		C19H14N4OS	InChI=1S/C19H14N4OS/c1-11-20-17-12-6-2-5-9-15(12)24-18(17)19(21-11)25-10-16-22-13-7-3-4-8-14(13)23-16/h2-9H,10H2,1H3,(H,22,23)	FSHFRKKIBVABAJ-UHFFFAOYSA-N	346.407	CC1=NC2=C(C(=N1)SCC3=NC4=CC=CC=C4N3)OC5=CC=CC=C52				lincs	LSM-4032;	;formula	C19H14N4OS
chebi:98738				1-(2,5-difluorophenyl)-3-[(2S,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]urea		BOSRLBMZBBTOKS-KAGYGMCKSA-N	C24H27F2N3O4	459.487	InChI=1S/C24H27F2N3O4/c25-17-5-7-19(26)21(11-17)28-24(32)27-20-8-6-18(33-22(20)14-30)12-23(31)29-10-9-15-3-1-2-4-16(15)13-29/h1-5,7,11,18,20,22,30H,6,8-10,12-14H2,(H2,27,28,32)/t18-,20+,22-/m1/s1	C1C[C@@H]([C@H](O[C@H]1CC(=O)N2CCC3=CC=CC=C3C2)CO)NC(=O)NC4=C(C=CC(=C4)F)F				lincs	LSM-10117;	;formula	C24H27F2N3O4
chebi:101650				N-[(5S,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide		InChI=1S/C27H35N3O6/c1-17-14-30(19(3)31)18(2)16-36-24-13-20(28-26(32)21-9-7-8-10-23(21)34-5)11-12-22(24)27(33)29(4)15-25(17)35-6/h7-13,17-18,25H,14-16H2,1-6H3,(H,28,32)/t17-,18+,25-/m1/s1	497.584	NNPXJSNOAUXSRD-FUMQJTLXSA-N	C27H35N3O6	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C		chebi:24995		lincs	LSM-13013;	;formula	C27H35N3O6
chebi:5994				isochamaejasmin		Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(O)c2C(=O)[C@@H]1[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1	3,3''-Binaringenin	RNQBLQALVMHBKH-SQYWJIFTSA-N	InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26+,29+,30-	(2R,2'S,3S,3'R)-5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-[3,3'-bi-1-benzopyran]-4,4'-dione	542.48970	C30H22O10				kegg	C09758;	;formula	C30H22O10;	;lipid_maps_instance	LMPK12040001;	;cas	93859-63-3;	;pmid	16141313	22312302;	;knapsack	C00000972;	;reaxys	5198900
chebi:48467				(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid		(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C(O)=O	C27H46O4	ITZYGDKGRKKBSN-RXDNHGQQSA-N	434.65174	InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17-,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1		chebi:16577		beilstein	5384169;	;formula	C27H46O4
chebi:108735				N-[(2R,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	C30H41N5O5	InChI=1S/C30H41N5O5/c1-20-17-35(21(2)19-36)28(37)16-23-15-25(32-29(38)22-11-13-31-14-12-22)9-10-26(23)40-27(20)18-34(3)30(39)33-24-7-5-4-6-8-24/h9-15,20-21,24,27,36H,4-8,16-19H2,1-3H3,(H,32,38)(H,33,39)/t20-,21-,27-/m0/s1	551.678	OBYISRQTVLJVSP-IZVMNLJQSA-N		chebi:25529		lincs	LSM-20134;	;formula	C30H41N5O5
chebi:62532				alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-Glcp		(Gal)3 (Glc)1 (GlcNAc)2 (LFuc)1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	C46H78N2O35	Monofucosyllacto-N-hexaose-III	alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->6)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-D-glucose	alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	InChI=1S/C46H78N2O35/c1-10-21(56)26(61)31(66)43(72-10)82-38-20(48-12(3)55)41(77-17(8-53)36(38)80-44-32(67)27(62)22(57)13(4-49)75-44)71-9-18-25(60)39(34(69)46(78-18)79-35-16(7-52)73-40(70)30(65)29(35)64)83-42-19(47-11(2)54)37(24(59)15(6-51)74-42)81-45-33(68)28(63)23(58)14(5-50)76-45/h10,13-46,49-53,56-70H,4-9H2,1-3H3,(H,47,54)(H,48,55)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+,34+,35+,36+,37+,38+,39-,40?,41+,42-,43-,44-,45-,46-/m0/s1	IEIKZYHDKYKRAL-APCLMFJUSA-N	MFLNH-III	alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->6)-[beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)]-beta-D-Gal-(1->4)-D-Glc	1219.10390	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose				kegg	G00680;	;reaxys	11100667;	;formula	C46H78N2O35;	;pmid	11425797	17532306	2413844
chebi:108418				4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]benzamide		IDQGIAKHENYTHX-UHFFFAOYSA-N	C27H29N3O3S	InChI=1S/C27H29N3O3S/c31-27(28-25-11-13-26(14-12-25)34(32,33)30-16-3-4-17-30)23-9-7-21(8-10-23)19-29-18-15-22-5-1-2-6-24(22)20-29/h1-2,5-14H,3-4,15-20H2,(H,28,31)	C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)CN4CCC5=CC=CC=C5C4	475.605				lincs	LSM-19794;	;formula	C27H29N3O3S
chebi:127881				4-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-[(1-methyl-4-imidazolyl)sulfonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		InChI=1S/C25H29N5O4S/c1-28(2)25(32)17-6-4-16(5-7-17)18-8-9-21-20(12-18)24-19(22(14-31)27-21)10-11-30(24)35(33,34)23-13-29(3)15-26-23/h4-9,12-13,15,19,22,24,27,31H,10-11,14H2,1-3H3/t19-,22+,24-/m1/s1	NJEYAPCCJXRFPD-WNOPAQSVSA-N	CN1C=C(N=C1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CC=C(C=C5)C(=O)N(C)C)N[C@H]3CO	C25H29N5O4S	495.596				lincs	LSM-39437;	;formula	C25H29N5O4S
chebi:98841				4-[3-[(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[oxo(1-piperidinyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]benzonitrile		InChI=1S/C32H36N4O3S/c1-32(2,3)40(39)36-21-26-19-27(31(38)35-15-5-4-6-16-35)34-30(29(26)28(36)14-17-37)25-9-7-8-24(18-25)23-12-10-22(20-33)11-13-23/h7-13,18-19,28,37H,4-6,14-17,21H2,1-3H3/t28-,40-/m1/s1	556.721	XBUYKONZLQYBJN-VAJZRNNVSA-N	C32H36N4O3S	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)N5CCCCC5		chebi:18379		lincs	LSM-10220;	;formula	C32H36N4O3S
chebi:89848				N-Phenylacetyl pyroglutamic acid		InChI=1S/C14H15NO3/c1-10(16)12-7-8-13(17)15(12)14(18)9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3/t12-/m0/s1	C14H15NO3	245.274	(5S)-5-acetyl-1-(2-phenylacetyl)pyrrolidin-2-one	ASNIYCYEXPHRFD-LBPRGKRZSA-N	C=1C(=CC=CC1)CC(N2C(CC[C@H]2C(C)=O)=O)=O				hmdb	HMDB59782;	;pmid	2338430;	;formula	C14H15NO3
chebi:118790				2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		InChI=1S/C22H33N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-6,16,18-20,26H,7-15H2,1H3,(H,23,27)(H,24,28)/t16-,18-,19-,20-/m0/s1	VZQKOZAJNGTVKC-LEAZDLGRSA-N	C22H33N3O5	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3	419.515		chebi:22475		lincs	LSM-30239;	;formula	C22H33N3O5
chebi:126906				[(3aR,4S,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(2-pyridinyl)methanone		InChI=1S/C18H18BrN3O2/c19-11-4-5-14-13(9-11)17-12(16(10-23)21-14)6-8-22(17)18(24)15-3-1-2-7-20-15/h1-5,7,9,12,16-17,21,23H,6,8,10H2/t12-,16-,17-/m1/s1	C18H18BrN3O2	C1CN([C@@H]2[C@H]1[C@H](NC3=C2C=C(C=C3)Br)CO)C(=O)C4=CC=CC=N4	RJOUIUOITMHMDJ-CSMYWGQOSA-N	388.259				lincs	LSM-38469;	;formula	C18H18BrN3O2
chebi:110030				2-(dimethylamino)-N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		LXUHOAUTESRKLV-YDHSSHFGSA-N	C26H36N4O4	InChI=1S/C26H36N4O4/c1-17-7-9-20(10-8-17)21-11-22-25(27-12-21)34-23(14-29(6)24(32)15-28(4)5)18(2)13-30(26(22)33)19(3)16-31/h7-12,18-19,23,31H,13-16H2,1-6H3/t18-,19-,23-/m0/s1	468.589	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO				lincs	LSM-21457;	;formula	C26H36N4O4
chebi:77740				adenosine 2'-phosphate(2-)		adenosine 2'-phosphate	InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1	QDFHPFSBQFLLSW-KQYNXXCUSA-L	C10H12N5O7P	345.20640	2'-adenylate(2-)	2'-O-phosphonatoadenosine	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP([O-])([O-])=O				reaxys	4164442;	;formula	C10H12N5O7P;	;metacyc	CPD-3705
chebi:95392				(2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-2-azetidinecarbonitrile		387.475	C24H25N3O2	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)C(=O)CC4=CC=NC=C4)CO	InChI=1S/C24H25N3O2/c25-15-21-24(20-8-6-19(7-9-20)18-4-2-1-3-5-18)22(16-28)27(21)23(29)14-17-10-12-26-13-11-17/h4,6-13,21-22,24,28H,1-3,5,14,16H2/t21-,22-,24-/m1/s1	GMLMGXOKFZUTJK-CQOQZXRMSA-N				lincs	LSM-6771;	;formula	C24H25N3O2
chebi:61948				alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-)		D-Glc-alpha-(1->3)-D-Glc-alpha-(1->3)-D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol	alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate	C102H172N2O72P2(C5H8)n	alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol		chebi:57570		pmid	15987956	19929855	15044395;	;formula	C102H172N2O72P2(C5H8)n
chebi:65824				EI-1625-2		(2E)-N-[(1S,5R,6R)-5-hydroxy-5-{(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)amino]-7-oxohepta-1,3,5-trien-1-yl}-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-4-methyloct-2-enamide	LEERCZRUWSNMMK-GIWWSJOHSA-N	InChI=1S/C27H32N2O7/c1-3-4-9-17(2)11-14-22(33)28-18-16-27(35,26-25(36-26)24(18)34)15-8-6-5-7-10-21(32)29-23-19(30)12-13-20(23)31/h5-8,10-11,14-17,25-26,30,35H,3-4,9,12-13H2,1-2H3,(H,28,33)(H,29,32)/b6-5+,10-7+,14-11+,15-8+/t17?,25-,26-,27-/m1/s1	496.55220	[H][C@]12O[C@@]1([H])[C@](O)(C=C(NC(=O)\\C=C\\C(C)CCCC)C2=O)\\C=C\\C=C\\C=C\\C(=O)NC1=C(O)CCC1=O	C27H32N2O7		chebi:32955	chebi:3992	chebi:33823	chebi:29347	chebi:26878		reaxys	7630442;	;formula	C27H32N2O7;	;pmid	8982334
chebi:31988				phenethyl acetate		benzylcarbinyl acetate	acetic acid, phenethyl ester	phenethyl alcohol, acetate	C10H12O2	acetic acid beta-phenylethyl ester	2-Phenylethyl acetate	2-phenethyl acetate	Phenethyl acetate	CC(=O)OCCc1ccccc1	beta-phenylethyl acetate	acetic acid, 2-phenylethyl ester	MDHYEMXUFSJLGV-UHFFFAOYSA-N	InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3	2-phenylethyl acetate	164.20108	beta-phenethyl acetate		chebi:47622		beilstein	638179;	;kegg	C12303;	;hmdb	HMDB33945;	;formula	C10H12O2;	;cas	103-45-7;	;reaxys	638179;	;pmid	25664918	25886016
chebi:41742				TOMUDEX		TOMUDEX	[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)c1sc(c([H])c1[H])N(C([H])([H])[H])C([H])([H])c1c([H])c([H])c2n([H])c(nc(=O)c2c1[H])C([H])([H])[H])C(=O)O[H]	N-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}thiophen-2-yl)carbonyl]-L-glutamic acid	C21H22N4O6S	458.48874	InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1	IVTVGDXNLFLDRM-HNNXBMFYSA-N				pdbechem	D16;	;lincs	LSM-5952;	;formula	C21H22N4O6S
chebi:77092				fenbendazole		Safe-quard	[5-(phenylthio)-1H-benzimidazol-2-yl]carbamic acid methyl ester	methyl 5-(phenylthio)-2-benzimidazolecarbamate	HDDSHPAODJUKPD-UHFFFAOYSA-N	2-(methoxycarbonylamino)-5-(phenylthio)benzimidazole	methyl [5-(phenylthio)-1H-benzimidazol-2-yl]carbamate	fenbendazol	fenbendazole	299.34800	Panacur	5-(phenylthio)-2-benzimidazolecarbamic acid methyl ester	Hoe 881v	InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)	COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1	methyl [5-(phenylsulfanyl)-1H-benzimidazol-2-yl]carbamate	fenbendazolum	C15H13N3O2S		chebi:16385	chebi:23003		wikipedia	Fenbendazole;	;lincs	LSM-3134;	;kegg	D04140;	;hmdb	HMDB29745;	;formula	C15H13N3O2S;	;cas	43210-67-9;	;patent	DE2164690	US3954791;	;pmid	22048645	23959307	24183965	23488766;	;reaxys	759077
chebi:113777				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		InChI=1S/C31H38F3N5O5/c1-18-14-39(19(2)17-40)28(41)13-23-12-25(35-30(42)36-29-20(3)37-44-21(29)4)10-11-26(23)43-27(18)16-38(5)15-22-6-8-24(9-7-22)31(32,33)34/h6-12,18-19,27,40H,13-17H2,1-5H3,(H2,35,36,42)/t18-,19-,27+/m0/s1	C31H38F3N5O5	XNWPWURMKBHVTJ-RWYJCYHVSA-N	617.660	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-25209;	;formula	C31H38F3N5O5
chebi:116024				N-[(4R,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		XCHGKOIROWQQCM-MRUHUIDDSA-N	448.557	InChI=1S/C23H36N4O5/c1-15-11-27(22(29)13-25(4)5)16(2)14-32-20-9-8-18(24-17(3)28)10-19(20)23(30)26(6)12-21(15)31-7/h8-10,15-16,21H,11-14H2,1-7H3,(H,24,28)/t15-,16+,21-/m0/s1	C23H36N4O5	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C		chebi:24995		lincs	LSM-27480;	;formula	C23H36N4O5
chebi:39902				4-(1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]pyrimidine		374.34972	4-(1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]pyrimidine	4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PYRIMIDINE	C20H14N4O4		chebi:48535		pdbechem	333;	;formula	C20H14N4O4
chebi:108995				N-[(4-methylphenyl)methylideneamino]-2-furancarboxamide		CC1=CC=C(C=C1)C=NNC(=O)C2=CC=CO2	228.247	BGRVSNDRQOMCQJ-UHFFFAOYSA-N	InChI=1S/C13H12N2O2/c1-10-4-6-11(7-5-10)9-14-15-13(16)12-3-2-8-17-12/h2-9H,1H3,(H,15,16)	C13H12N2O2		chebi:36055		lincs	LSM-20393;	;formula	C13H12N2O2
chebi:112406				LSM-23818		COCCCN1C2=C(C3=NC4=CC=CC=C4N=C31)C(=O)N(C=N2)CC5CCCO5	C21H23N5O3	ZRCUMJIFJVLKFW-UHFFFAOYSA-N	393.440	InChI=1S/C21H23N5O3/c1-28-10-5-9-26-19-17(18-20(26)24-16-8-3-2-7-15(16)23-18)21(27)25(13-22-19)12-14-6-4-11-29-14/h2-3,7-8,13-14H,4-6,9-12H2,1H3				lincs	LSM-23818;	;formula	C21H23N5O3
chebi:90785				4-hydroxy-2-methyl-3-oxo-[(2E,6E)-farnesyl]-3,4-dihydroquinoline-1-oxide		C1=CC2=C(C=C1)[N+](=C(C(C2(C/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)O)=O)C)[O-]	C25H33NO3	InChI=1S/C25H33NO3/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-25(28)22-14-6-7-15-23(22)26(29)21(5)24(25)27/h6-7,10,12,14-16,28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+	RNXNMMDMLFJCKP-YEFHWUCQSA-N	4-hydroxy-2-methyl-3-oxo-4-farnesyl-3,4-dihydroquinoline-1-oxide	4-hydroxy-2-methyl-3-oxo-[(2E,6E)-farnesyl]-3,4-dihydroquinoline 1-oxide	4-hydroxy-2-methyl-1-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1lambda(5)-quinolin-3(4H)-one	395.535		chebi:3992	chebi:26878		metacyc	CPD-18733;	;formula	C25H33NO3;	;pmid	22907798
chebi:114966				N-[1-oxo-3-phenyl-1-(2-pyridinylmethylamino)propan-2-yl]-2-furancarboxamide		C1=CC=C(C=C1)CC(C(=O)NCC2=CC=CC=N2)NC(=O)C3=CC=CO3	C20H19N3O3	IWVIJZQCWFDLKJ-UHFFFAOYSA-N	349.384	InChI=1S/C20H19N3O3/c24-19(22-14-16-9-4-5-11-21-16)17(13-15-7-2-1-3-8-15)23-20(25)18-10-6-12-26-18/h1-12,17H,13-14H2,(H,22,24)(H,23,25)				lincs	LSM-26428;	;formula	C20H19N3O3
chebi:83988				14-methylhexadecasphingosine		CCC(C)CCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO	C17H35NO2	InChI=1S/C17H35NO2/c1-3-15(2)12-10-8-6-4-5-7-9-11-13-17(20)16(18)14-19/h11,13,15-17,19-20H,3-10,12,14,18H2,1-2H3/b13-11+/t15?,16-,17+/m0/s1	285.46530	14-methyl-hexadecasphing-4E-enine	NJVGCHGRFMZTKV-KLVHAFEJSA-N	14-methylhexadecasphing-4-enine	(2S,3R,4E)-2-amino-14-methylhexadec-4-ene-1,3-diol	14-methyl-hexadecasphingosine	anteiso (4E,14-methyl-d16:1) sphingosine		chebi:22501		reaxys	10100019;	;formula	C17H35NO2;	;lipid_maps_instance	LMSP01080006
chebi:91415				8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[1-(1-ethyl-4-piperidinyl)-4-triazolyl]methylamino]-3-quinolinecarbonitrile		CCN1CCC(CC1)N2C=C(N=N2)CNC3=CC(=C4C(=C3)C(=C(C=N4)C#N)NC5=CC(=C(C=C5)F)Cl)Cl	InChI=1S/C26H25Cl2FN8/c1-2-36-7-5-20(6-8-36)37-15-19(34-35-37)14-31-18-9-21-25(33-17-3-4-24(29)22(27)10-17)16(12-30)13-32-26(21)23(28)11-18/h3-4,9-11,13,15,20,31H,2,5-8,14H2,1H3,(H,32,33)	PHNZIIMWDVXPGG-UHFFFAOYSA-N	C26H25Cl2FN8	539.436				lincs	LSM-1154;	;formula	C26H25Cl2FN8
chebi:37790		chebi:13523	chebi:10152	chebi:13524		undecaprenyldiphospho-[N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine]n		C55H91O7P2(C39H64N8O19)n	[GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)]n+1-diphosphoundecaprenol	[GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)]n-diphosphoundecaprenol		chebi:28407		kegg	C11826	G10554;	;formula	C55H91O7P2(C39H64N8O19)n
chebi:82320				Diisopropyl sulfate		C6H14O4S	InChI=1S/C6H14O4S/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3	CC(C)OS(=O)(=O)OC(C)C	HWBLTYHIEYOAOL-UHFFFAOYSA-N	182.23800		chebi:26819		cas	2973-10-6;	;kegg	C19230;	;formula	C6H14O4S
chebi:102664				LSM-14011		531.644	InChI=1S/C31H37N3O5/c1-21-17-34(22(2)19-35)30(36)28-15-8-7-14-27(28)26-13-6-5-10-23(26)20-39-29(21)18-33(3)31(37)32-24-11-9-12-25(16-24)38-4/h5-16,21-22,29,35H,17-20H2,1-4H3,(H,32,37)/t21-,22+,29+/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@H](C)CO	C31H37N3O5	WYYHNXRAZIWUBG-DKGMKSHISA-N				lincs	LSM-14011;	;formula	C31H37N3O5
chebi:50429				(Z)-glutaconic acid		(2Z)-pent-2-enedioic acid	130.09874	C5H6O4	XVOUMQNXTGKGMA-UPHRSURJSA-N	OC(=O)C\\C=C/C(O)=O	InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1-		chebi:24309		beilstein	1722685;	;reaxys	1722685;	;formula	C5H6O4
chebi:107858				N-(3-acetyl-2-methyl-5-benzofuranyl)-N-(4-chloro-3-nitrophenyl)sulfonylacetamide		InChI=1S/C19H15ClN2O7S/c1-10(23)19-11(2)29-18-7-4-13(8-15(18)19)21(12(3)24)30(27,28)14-5-6-16(20)17(9-14)22(25)26/h4-9H,1-3H3	RHDIXELWUIYPIB-UHFFFAOYSA-N	C19H15ClN2O7S	CC1=C(C2=C(O1)C=CC(=C2)N(C(=O)C)S(=O)(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-])C(=O)C	450.851		chebi:35358		lincs	LSM-19235;	;formula	C19H15ClN2O7S
chebi:129091				(9Z,12R)-12,18-dihydroxyoctadecenoic acid		OC(CCCCCCC/C=C\\C[C@@H](CCCCCCO)O)=O	(R)-12,18-dihydroxyoleic acid	(9Z,12R)-12,18-dihydroxyoctadec-9-enoic acid	314.461	CZPHPIIPERYZSA-OOYWPUHTSA-N	C18H34O4	InChI=1S/C18H34O4/c19-16-12-8-7-10-14-17(20)13-9-5-3-1-2-4-6-11-15-18(21)22/h5,9,17,19-20H,1-4,6-8,10-16H2,(H,21,22)/b9-5-/t17-/m0/s1		chebi:15904	chebi:10615	chebi:131869		pmid	9675028;	;formula	C18H34O4
chebi:57522				12-dehydrotetracycline zwitterion		DUAVZCXHIINBQU-ILGMQVKHSA-N	(1S,4aS,11S,12aS)-3-carbamoyl-1-(dimethylazaniumyl)-4a,7,11-trihydroxy-11-methyl-4,5,6-trioxo-1,4,4a,5,6,11,12,12a-octahydrotetracen-2-olate	InChI=1S/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1	[H][C@@]12CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C	12-dehydrotetracycline	C22H22N2O8	442.41870				formula	C22H22N2O8
chebi:127159				[(3aR,4R,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone		C25H22F2N2O2	C1CN([C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC=CC=C4F)CO)C(=O)C5=CC(=CC=C5)F	InChI=1S/C25H22F2N2O2/c26-17-5-3-4-16(12-17)25(31)29-11-10-19-23(14-30)28-22-9-8-15(13-20(22)24(19)29)18-6-1-2-7-21(18)27/h1-9,12-13,19,23-24,28,30H,10-11,14H2/t19-,23+,24-/m1/s1	CLIVIFLLNNUVCZ-VEXUSMLFSA-N	420.452				lincs	LSM-38720;	;formula	C25H22F2N2O2
chebi:94233				N-[2-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide		COC1=CC(=C(C=C1)OC)CCNC(=O)C2=CC3=C(C=C2)SCCN3CC4=CC=C(C=C4)F	InChI=1S/C26H27FN2O3S/c1-31-22-8-9-24(32-2)19(15-22)11-12-28-26(30)20-5-10-25-23(16-20)29(13-14-33-25)17-18-3-6-21(27)7-4-18/h3-10,15-16H,11-14,17H2,1-2H3,(H,28,30)	466.570	PEWAQZDJVNVKEB-UHFFFAOYSA-N	C26H27FN2O3S				lincs	LSM-4856;	;formula	C26H27FN2O3S
chebi:79429				2,3-Bis(p-hydroxyphenyl)acrylonitrile		237.25330	Oc1ccc(cc1)\\C=C(/C#N)c1ccc(O)cc1	UAUCPJKNJJZFOE-UKTHLTGXSA-N	C15H11NO2	InChI=1S/C15H11NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-9,17-18H/b13-9+				kegg	C14903;	;formula	C15H11NO2
chebi:123232				3-[[[1,3-dioxo-2-(2-oxolanylmethyl)-5-isoindolyl]-oxomethyl]amino]benzoic acid		394.378	C1CC(OC1)CN2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)NC4=CC=CC(=C4)C(=O)O	C21H18N2O6	KPXBFDNDBXNEAQ-UHFFFAOYSA-N	InChI=1S/C21H18N2O6/c24-18(22-14-4-1-3-13(9-14)21(27)28)12-6-7-16-17(10-12)20(26)23(19(16)25)11-15-5-2-8-29-15/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,22,24)(H,27,28)				lincs	LSM-34674;	;formula	C21H18N2O6
chebi:74300				wybutosine 5'-monophosphate		WOMRPCAFQVCGCI-QHOAOGIMSA-N	COC(=O)N[C@@H](CCc1c(C)nc2n(C)c3n(cnc3c(=O)n12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)OC	InChI=1S/C21H29N6O12P/c1-9-11(6-5-10(19(31)36-3)24-21(32)37-4)27-17(30)13-16(25(2)20(27)23-9)26(8-22-13)18-15(29)14(28)12(39-18)7-38-40(33,34)35/h8,10,12,14-15,18,28-29H,5-7H2,1-4H3,(H,24,32)(H2,33,34,35)/t10-,12+,14+,15+,18+/m0/s1	C21H29N6O12P	7-{(3S)-4-methoxy-3-[(methoxycarbonyl)amino]-4-oxobutyl}-4,6-dimethyl-3-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one	588.46170		chebi:23003	chebi:25248		pdbechem	YG;	;formula	C21H29N6O12P
chebi:84710				beta-D-glucosyl-(1<->1')-N-hexacosanoylsphinganine		GlcCer(d18:0/26:0)	C26DH GlcCer	C50H99NO8	N-[(2S,3R)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadecan-2-yl]hexacosanamide	842.32300	InChI=1S/C50H99NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h43-45,47-50,52-53,55-57H,3-42H2,1-2H3,(H,51,54)/t43-,44+,45+,47+,48-,49+,50+/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	GTRFIKUZMLUSGB-RNUDKXDESA-N	N-(hexacosanoyl)-1-beta-glucosyl-sphinganine		chebi:82919		formula	C50H99NO8;	;lipid_maps_instance	LMSP0501AA25
chebi:76327				adipoyl-CoA(5-)		hexanedioyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC([O-])=O	InChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/t15-,20-,21-,22+,26-/m1/s1	hexanedioyl-CoA(5-)	890.62000	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxylatopentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	SPNAEHGLBRRCGL-BIEWRJSYSA-I	adipoyl-coenzyme A(5-)	C27H39N7O19P3S	hexanedioyl-coenzyme A(5-)				formula	C27H39N7O19P3S
chebi:108830				1-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		541.683	SKOKKYKZTHPAKC-MPCDZSKCSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	InChI=1S/C29H43N5O5/c1-18-14-34(19(2)17-35)28(36)23-12-9-13-24(30-29(37)31-26-20(3)32-39-21(26)4)27(23)38-25(18)16-33(5)15-22-10-7-6-8-11-22/h9,12-13,18-19,22,25,35H,6-8,10-11,14-17H2,1-5H3,(H2,30,31,37)/t18-,19-,25-/m1/s1	C29H43N5O5		chebi:35618		lincs	LSM-20229;	;formula	C29H43N5O5
chebi:86707				lignin cw compound-2006		VQWINCMFRHLWDR-JXMROGBWSA-N	CCOC(\\C=C\\C1=CC=2C(C(C=3C=CC(=C(C3)OC)O)OC2C(=C1)OC)C(=O)OCC)=O	442.16276779199995	C24H26O8	InChI=1S/C24H26O8/c1-5-30-20(26)10-7-14-11-16-21(24(27)31-6-2)22(32-23(16)19(12-14)29-4)15-8-9-17(25)18(13-15)28-3/h7-13,21-22,25H,5-6H2,1-4H3/b10-7+				formula	C24H26O8
chebi:52830				DY-701(1-)		747.89700	[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O	MCQHXXGZKXIVIT-UHFFFAOYSA-M	3-(3-carboxypropyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenylchromenium-2-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	3-(3-carboxypropyl)-2-{3-[7-(diethylamino)-3-methyl-4-phenyl-2H-chromen-2-ylidene]prop-1-en-1-yl}-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate	InChI=1S/C39H44N2O9S2/c1-5-40(6-2)29-18-20-31-35(25-29)50-34(27(3)38(31)28-13-8-7-9-14-28)15-10-16-36-39(4,22-11-17-37(42)43)32-26-30(52(47,48)49)19-21-33(32)41(36)23-12-24-51(44,45)46/h7-10,13-16,18-21,25-26H,5-6,11-12,17,22-24H2,1-4H3,(H2-,42,43,44,45,46,47,48,49)/p-1	C39H43N2O9S2		chebi:33554		formula	C39H43N2O9S2
chebi:27622		chebi:20105	chebi:1573		vanillylmandelate		2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate	3-Methoxy-4-hydroxymandelate	CGQCWMIAEPEHNQ-UHFFFAOYSA-M	197.16480	C9H9O5	COc1cc(ccc1O)C(O)C([O-])=O	vanilmandelate	InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/p-1		chebi:36059		kegg	C05584;	;formula	C9H9O5
chebi:95270				1-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea		634.669	PEHWLDDZWQGNOT-OWOAZTCBSA-N	InChI=1S/C30H33F3N4O6S/c1-19-16-37(20(2)18-38)28(39)25-15-23(35-29(40)34-22-11-9-21(10-12-22)30(31,32)33)13-14-26(25)43-27(19)17-36(3)44(41,42)24-7-5-4-6-8-24/h4-15,19-20,27,38H,16-18H2,1-3H3,(H2,34,35,40)/t19-,20-,27+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO	C30H33F3N4O6S		chebi:35358		lincs	LSM-6601;	;formula	C30H33F3N4O6S
chebi:31360				Carmofur		C11H16FN3O3	Carmofur				cas	61422-45-5;	;kegg	D01784;	;formula	C11H16FN3O3
chebi:28706		chebi:10726	chebi:27076		trans-hex-2-enoyl-CoA		trans-2-hexenoyl-coenzyme A	2E-hexenoyl-coenzyme A	(2E)-Hexenoyl-CoA	C27H44N7O17P3S	InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b7-6+/t16-,20-,21-,22+,26-/m1/s1	CCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	trans-hex-2-enoyl-coenzyme A	trans-Hex-2-enoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-hex-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	863.66252	OINXHIBNZUUIMR-IXUYQXAASA-N	2E-hexenoyl-CoA	trans-2,3-dehydrohexanoyl-CoA	(2E)-hexenoyl-coenzyme A	trans-2,3-dehydrohexanoyl-coenzyme A		chebi:61907	chebi:51006		kegg	C05271;	;hmdb	HMDB03944;	;formula	C27H44N7O17P3S;	;lipid_maps_instance	LMFA07050019
chebi:76330				trans-2-octenedioyl-CoA(5-)		916.65800	trans-2-octenedioyl-coenzyme A(5-)	InChI=1S/C29H46N7O19P3S/c1-29(2,24(42)27(43)32-10-9-18(37)31-11-12-59-20(40)8-6-4-3-5-7-19(38)39)14-52-58(49,50)55-57(47,48)51-13-17-23(54-56(44,45)46)22(41)28(53-17)36-16-35-21-25(30)33-15-34-26(21)36/h6,8,15-17,22-24,28,41-42H,3-5,7,9-14H2,1-2H3,(H,31,37)(H,32,43)(H,38,39)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/b8-6+/t17-,22-,23-,24+,28-/m1/s1	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CCCCC([O-])=O	C29H41N7O19P3S	UUCJVAJRAMBJMP-WBKFOJBMSA-I	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-7-carboxylatohept-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	(2E)-octenedioyl-CoA				formula	C29H41N7O19P3S
chebi:97226				(2R,3R,4S)-1-(2-fluorobenzoyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile		InChI=1S/C18H15FN2O2/c19-14-9-5-4-8-13(14)18(23)21-15(10-20)17(16(21)11-22)12-6-2-1-3-7-12/h1-9,15-17,22H,11H2/t15-,16+,17+/m0/s1	C1=CC=C(C=C1)[C@H]2[C@H](N([C@H]2C#N)C(=O)C3=CC=CC=C3F)CO	C18H15FN2O2	BPKNALSRVQDTLI-GVDBMIGSSA-N	310.323				lincs	LSM-8605;	;formula	C18H15FN2O2
chebi:74246				(15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoyl-CoA(4-)		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-oxotriacontapentanoyl-CoA(4-) (omega-3)	1202.18700	(15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoyl-coenzyme A(4-)	3-oxo-(15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA	JPTNEMJACWNTHI-PWNBCAMESA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(15Z,18Z,21Z,24Z,27Z)-3-oxotriaconta-15,18,21,24,27-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	3-oxo-15cis,18cis,21cis,24cis,27cis-triacontapentaenoyl-CoA(4-)	InChI=1S/C51H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,37-38,40,44-46,50,62-63H,4,7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1	(15Z,18Z,21Z,24Z,27Z)-3-ketotriacontapentaenoyl-CoA(4-)	3-keto-C30:5(omega-3)-CoA(4-)	(15Z,18Z,21Z,24Z,27Z)-3-ketotriacontapentaenoyl-coenzyme A(4-)	C51H78N7O18P3S	3-oxo-(15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA(4-)	3-oxo-C30:5(omega-3)-CoA(4-)		chebi:84948	chebi:57347		formula	C51H78N7O18P3S
chebi:88778				Lacto-N-fucopentaose V		853.772	TVVLIFCVJJSLBL-SEHWTJTBSA-N	O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[O-beta-delta-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-beta-delta-galactopyranosyl-(1->4)]-delta-Glucose	InChI=1S/C32H55NO25/c1-8-16(42)20(46)22(48)30(51-8)55-25(10(40)3-34)26(11(41)4-35)56-32-24(50)28(19(45)14(7-38)54-32)58-29-15(33-9(2)39)27(18(44)13(6-37)52-29)57-31-23(49)21(47)17(43)12(5-36)53-31/h3,8,10-32,35-38,40-50H,4-7H2,1-2H3,(H,33,39)/t8-,10-,11?,12+,13+,14+,15+,16?,17?,18+,19-,20?,21?,22-,23+,24+,25?,26+,27?,28-,29?,30-,31?,32-/m0/s1	C32H55NO25	LNFP V	O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[O-beta-D-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-D-Glucose	N-[(3R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(3R,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide	O([C@@H]1O[C@@H]([C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H]1NC(=O)C)CO)[C@@H]3[C@@H](O)[C@@H](O[C@@H]([C@@H]3O)CO)O[C@@H]([C@H](O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)[C@@H](O)C=O)[C@H](O)CO				cas	60254-64-0;	;hmdb	HMDB06706;	;pmid	6638472	17002410	16954962	1802622	11787692	3927775;	;formula	C32H55NO25
chebi:59005				6-formamidopenicillanate		MDQGTDMBVJCTBN-JCGDXUMPSA-M	243.26000	6-formamido-2,2-dimethylpenam-3alpha-carboxylate	(2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	C9H11N2O4S	InChI=1S/C9H12N2O4S/c1-9(2)5(8(14)15)11-6(13)4(10-3-12)7(11)16-9/h3-5,7H,1-2H3,(H,10,12)(H,14,15)/p-1/t4-,5+,7-/m1/s1	[H]C(=O)N[C@@H]1C(=O)N2[C@@H](C([O-])=O)C(C)(C)S[C@]12[H]		chebi:47811	chebi:35757		formula	C9H11N2O4S
chebi:39224				milbemycin pesticide		milbemycin pesticides		chebi:39221		formula	
chebi:84430				1-heptadecanoyl-2-palmitoyl-sn-glycero-3-phosphate(2-)		InChI=1S/C36H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H2,39,40,41)/p-2/t34-/m1/s1	(2R)-3-(heptadecanoyloxy)-2-(hexadecanoyloxy)propyl phosphate	1-heptadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphate	C36H69O8P	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC	660.90310	RWBVHFWDPWKJJF-UUWRZZSWSA-L	PA(17:0/16:0)(2-)		chebi:58608		formula	C36H69O8P
chebi:75248				potassium tellurite		[K+].[K+].[O-][Te]([O-])=O	Potassium tellurate(IV)	K2O3Te	Dipotassium trioxotellurate	InChI=1S/2K.H2O3Te/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2	K2TeO(3)	253.79000	BFPJYWDBBLZXOM-UHFFFAOYSA-L	dipotassium tellurite	Telluric acid, dipotassium salt				cas	7790-58-1;	;pmid	7763135	11352188	7477033	22947460	19154787	21695895	3771413	22965623	19939321;	;formula	K2O3Te;	;reaxys	14503499
chebi:66528				strychnogucine A		PXWJNFJRUYWQOX-DSNAYJLUSA-N	(11alpha)-11-[(2R,3aR,11bS,12S,13aS,14E)-14-ethylidene-9-oxo-2,3,10,12,13,13a-hexahydro-9H,11bH-1,12-ethanopyrido[1,2,3-lm]pyrrolo[2,3-d]carbazol-2-yl]strychnidin-10-one	C42H42N4O3	650.80790	[H][C@]12C[C@]3([H])N(C\\C1=C\\C)[C@]([H])(C[C@@]31c3ccccc3N3C(=O)CC=C2[C@@]13[H])[C@]1([H])C(=O)N2c3ccccc3[C@]34CCN5CC6=CCO[C@]1([H])[C@]([H])([C@@]6([H])C[C@@]35[H])[C@]24[H]	InChI=1S/C42H42N4O3/c1-2-22-21-44-31(19-42-28-8-4-5-9-29(28)45-34(47)12-11-24(38(42)45)25(22)17-33(42)44)36-37-35-26-18-32-41(14-15-43(32)20-23(26)13-16-49-37)27-7-3-6-10-30(27)46(39(35)41)40(36)48/h2-11,13,25-26,31-33,35-39H,12,14-21H2,1H3/b22-2-/t25-,26-,31+,32-,33-,35-,36-,37+,38-,39-,41+,42+/m0/s1				reaxys	8820459;	;formula	C42H42N4O3;	;pmid	11170658
chebi:132164				6'-amino-1,3'-bis(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5'-hydroxy-5-methyl-3,4-dihydro[4,4'-bipyrimidine]-2,2'(1H,3'H)-dione		C19H29N5O15P2	6'-amino-1,3'-bis(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5'-hydroxy-5-methyl-3,4-dihydro[4,4'-bipyrimidine]-2,2'(1H,3'H)-dione	PMNKLRHWBPRIIT-MRYLVPEFSA-N	CC1=CN(C(=O)NC1C=2N(C(=O)N=C(N)C2O)[C@@H]3O[C@@H]([C@H](C3)O)COP(O)(=O)O)[C@@H]4O[C@@H]([C@H](C4)O)COP(O)(=O)O	dCMP64dTMP	InChI=1S/C19H29N5O15P2/c1-7-4-23(12-2-8(25)10(38-12)5-36-40(30,31)32)18(28)21-14(7)15-16(27)17(20)22-19(29)24(15)13-3-9(26)11(39-13)6-37-41(33,34)35/h4,8-14,25-27H,2-3,5-6H2,1H3,(H,21,28)(H2,20,22,29)(H2,30,31,32)(H2,33,34,35)/t8-,9-,10+,11+,12+,13+,14?/m0/s1	629.406				pmid	22817898;	;formula	C19H29N5O15P2
chebi:110352				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		IYABYMCTXJKIHR-ZAZKGPHZSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=C4OC	470.516	InChI=1S/C25H30N2O7/c1-31-14-24(30)27-16-7-8-21-18(9-16)19-10-17(33-22(13-28)25(19)34-21)11-23(29)26-12-15-5-3-4-6-20(15)32-2/h3-9,17,19,22,25,28H,10-14H2,1-2H3,(H,26,29)(H,27,30)/t17-,19+,22+,25-/m1/s1	C25H30N2O7				lincs	LSM-21801;	;formula	C25H30N2O7
chebi:52131				mitoTracker Deep Red 633		C34H36Cl2N2	InChI=1S/C34H36ClN2.ClH/c1-33(2)27-13-9-11-15-29(27)36(5)31(33)17-7-6-8-18-32-34(3,4)28-14-10-12-16-30(28)37(32)24-26-21-19-25(23-35)20-22-26;/h6-22H,23-24H2,1-5H3;1H/q+1;/p-1	543.56900	[Cl-].[H]C(C=C([H])C1=[N+](C)c2ccccc2C1(C)C)=CC([H])=C1N(Cc2ccc(CCl)cc2)c2ccccc2C1(C)C	2-[5-(1-{[4-(chloromethyl)phenyl]methyl}-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-1,3,3-trimethyl-3H-indolium chloride	1-{4-[(chloromethyl)phenyl]methyl}-3,3-dimethyl-2-[5-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3H-indolium chloride	IRSFLEQGOMAAPU-UHFFFAOYSA-M		chebi:37989		formula	C34H36Cl2N2
chebi:5533				granaticin		InChI=1S/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,26,28-29H,3-4H2,1-2H3/t5?,6-,7-,8+,9-,21-,22-/m1/s1	granaticin	Litmomycin	Granaticin	444.38820	(3aS,8S,9R,13bS,15R)-7,8,12,15-tetrahydroxy-5,9-dimethyl-3,3a,5,8,11,13b-hexahydro-8,11-ethanofuro[3,2-b]pyrano[4',3':6,7]naphtho[2,3-d]pyran-2,6,13(9H)-trione	Granatomycin C	C22H20O10	QBQXQYSJPWXZJL-NWVAQQJZSA-N	(1R,7S,11S,19S,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.0(2,18).0(4,16).0(6,14).0(7,11)]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione	Litomycin	Granaticin A	[H][C@]12C[C@@H](O)[C@](O)([C@@H](C)O1)c1c(O)c3C(=O)C4=C(C(=O)c3c(O)c21)[C@]1([H])OC(=O)C[C@]1([H])OC4C		chebi:48129	chebi:25830		cas	19879-06-2;	;kegg	C06799;	;knapsack	C00018030;	;formula	C22H20O10
chebi:93543				3-(2,5-dihydroxyphenyl)-2-propenoic acid methyl ester		194.184	BQCNSTFWSKOWMA-UHFFFAOYSA-N	C10H10O4	InChI=1S/C10H10O4/c1-14-10(13)5-2-7-6-8(11)3-4-9(7)12/h2-6,11-12H,1H3	COC(=O)C=CC1=C(C=CC(=C1)O)O		chebi:24689		lincs	LSM-3976;	;formula	C10H10O4
chebi:74013				(9Z,12Z)-3-oxolinoleoyl-CoA(4-)		3-oxo-(9Z,12Z)-linoleoyl-coenzyme A(4-)	3-oxo-(9Z,12Z)-octadecadienoyl-CoA(4-)	(9Z,12Z)-3-oxolinoleoyl-coenzyme A(4-)	(9Z,12Z)-3-ketolinoleoyl-coenzyme A(4-)	1039.91600	C39H60N7O18P3S	3-keto-(9Z,12Z)-octadecadienoyl-CoA(4-)	InChI=1S/C39H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h8-9,11-12,25-26,28,32-34,38,50-51H,4-7,10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1	3-keto-(9Z,12Z)-linoleoyl-CoA(4-)	XROJENOQBXZHJA-RRNJGNTNSA-J	CCCCC\\C=C/C\\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(9Z,12Z)-3-ketolinoleoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z)-3-oxooctadeca-9,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}		chebi:57347		formula	C39H60N7O18P3S
chebi:129214				(6R,7S,8R)-N-(4-fluorophenyl)-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C26H23F2N3O3/c27-19-8-10-21(11-9-19)29-26(34)30-13-22-25(23(15-32)31(22)24(33)14-30)17-6-4-16(5-7-17)18-2-1-3-20(28)12-18/h1-12,22-23,25,32H,13-15H2,(H,29,34)/t22-,23-,25-/m0/s1	C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F	C26H23F2N3O3	UMFBOOTUKJSJFJ-LSQMVHIFSA-N	463.477				lincs	LSM-40765;	;formula	C26H23F2N3O3
chebi:68419				seco-plakortolide P		InChI=1S/C26H38O4/c1-25(29,21-26(2)23(27)20-24(28)30-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h7,9,11-14,16-18,23,27,29H,3-6,8,10,15,19-21H2,1-2H3/b9-7+,16-12+/t23-,25-,26-/m0/s1	(4S,5S)-4-hydroxy-5-[(2S,11E,13E)-2-hydroxy-2-methyl-14-phenyltetradeca-11,13-dien-1-yl]-5-methyldihydrofuran-2(3H)-one	C26H38O4	414.57750	C[C@](O)(CCCCCCCC\\C=C\\C=C\\c1ccccc1)C[C@]1(C)OC(=O)C[C@@H]1O	BBUUFCRHKRIKHW-NZGJWSFPSA-N		chebi:22950		reaxys	21309204;	;formula	C26H38O4;	;pmid	21261297
chebi:15763		chebi:14651	chebi:7561	chebi:25532	chebi:12398	chebi:14652		nicotinic acid D-ribonucleotide		Nicotinate ribonucleotide	beta-Nicotinate D-ribonucleotide	336.21190	JOUIQRNQJGXQDC-ZYUZMQFOSA-O	3-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium	Nicotinate D-ribonucleotide	Nicotinic acid ribonucleotide	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)[n+]1cccc(c1)C(O)=O	InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/t7-,8-,9-,10-/m1/s1	C11H15NO9P				pdbechem	NCN;	;kegg	C01185;	;knapsack	C00007447;	;formula	C11H15NO9P
chebi:82338				MeIQ		2-Amino-3,4-dimethylimidazo[4,5-f]quinoline	C12H12N4	InChI=1S/C12H12N4/c1-7-6-9-8(4-3-5-14-9)10-11(7)16(2)12(13)15-10/h3-6H,1-2H3,(H2,13,15)	212.25050	Cc1cc2ncccc2c2nc(N)n(C)c12	GMGWMIJIGUYNAY-UHFFFAOYSA-N				cas	77094-11-2;	;kegg	C19254;	;formula	C12H12N4
chebi:131606				N-formyl-L-methionyl-L-methionine		formyl-L-Met-L-Met-OH	C(=O)([C@@H](NC(=O)[H])CCSC)N[C@H](C(=O)O)CCSC	N-formyl-L-methionyl-L-methionine	C11H20N2O4S2	RUFHVGVVNQNXBO-IUCAKERBSA-N	InChI=1S/C11H20N2O4S2/c1-18-5-3-8(12-7-14)10(15)13-9(11(16)17)4-6-19-2/h7-9H,3-6H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t8-,9-/m0/s1	f-Met-Met-OH	f-L-Met-L-Met-OH	f-Met-Met	308.420	fMetMet		chebi:46761	chebi:24079		formula	C11H20N2O4S2
chebi:66721				palau'amide		(3S,6S,12R,15S,18R,21E,24S)-12-benzyl-6-sec-butyl-24-[(2R,3R)-3-hydroxyoct-7-yn-2-yl]-18-isobutyl-3,4,10,13,15,21-hexamethyl-1,19-dioxa-4,7,10,13,16-pentaazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone	InChI=1S/C46H69N5O10/c1-13-15-17-22-36(52)31(7)37-24-23-30(6)45(58)61-38(25-28(3)4)41(54)47-32(8)42(55)51(12)35(26-34-20-18-16-19-21-34)43(56)49(10)27-39(53)48-40(29(5)14-2)44(57)50(11)33(9)46(59)60-37/h1,16,18-21,23,28-29,31-33,35-38,40,52H,14-15,17,22,24-27H2,2-12H3,(H,47,54)(H,48,53)/b30-23+/t29-,31-,32+,33+,35-,36-,37+,38-,40+/m1/s1	852.06760	CC[C@@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)\\C(C)=C\\C[C@H](OC(=O)[C@H](C)N(C)C1=O)[C@H](C)[C@H](O)CCCC#C	RPWUMVNDBWYDLU-DRBNVQAHSA-N	C46H69N5O10		chebi:35213		reaxys	9834403;	;formula	C46H69N5O10;	;pmid	16146396	14695793
chebi:67373				(R)-N-trans-feruloyloctopamine		(2S,E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]ferulamide	COc1cc(\\C=C\\C(=O)NC[C@H](O)c2ccc(O)cc2)ccc1O	N-[2-(R)-hydroxy-2-(4-hydroxy-phenyl)ethyl]-3-(4-hydroxy-3-methoxy-phenyl)acrylamide	329.34720	InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+/t16-/m0/s1	VJSCHQMOTSXAKB-CFZDNBDDSA-N	(2E)-N-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide	C18H19NO5		chebi:25235	chebi:23247		reaxys	9579371;	;formula	C18H19NO5;	;pmid	21542597
chebi:66845				phosphatidylcholine 32:5		PC(32:5)	PC 32:5	C40H70NO8P	723.95946	GPCho(32:5)	phosphatidylcholine(32:5)		chebi:57643		formula	C40H70NO8P
chebi:60722				dilinoleoyl phosphatidylglycerol		C18:2 PG	C42H75O10P	InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39-40,43-44H,3-10,15-16,21-38H2,1-2H3,(H,47,48)/b13-11-,14-12-,19-17-,20-18-	Dilinoleoylphosphatidylglycerol	C18:2 phosphatidylglycerol	AKWGRDPPGYFWIW-MAZCIEHSSA-N	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	771.01270		chebi:17517		cas	89315-60-6;	;formula	C42H75O10P
chebi:79013				(2E,19R)-19-hydroxyicos-2-enoic acid		(2E,19R)-19-hydroxyeicos-2-enoic acid	MRCRUNUUPSVOFD-WNZNBFKUSA-N	326.51390	C20H38O3	(2E,19R)-19-hydroxyicos-2-enoic acid	InChI=1S/C20H38O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h16,18-19,21H,2-15,17H2,1H3,(H,22,23)/b18-16+/t19-/m1/s1	C[C@@H](O)CCCCCCCCCCCCCCC\\C=C\\C(O)=O		chebi:15904	chebi:79020	chebi:78954	chebi:131869		formula	C20H38O3
chebi:59485				L-alpha-D-Hepp-(1->2)-L-alpha-D-Hepp-(1->3)-[beta-Glcp-(1->4)]-L-alpha-D-Hepp		Core oligosaccharide	[H][C@@]1(O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@]([H])(O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	756.65560	beta-D-glucosyl-(1->4)-[L-glycero-alpha-D-manno-heptosyl-(1->2)-L-glycero-alpha-D-manno-heptosyl-(1->3)]-L-glycero-alpha-D-manno-heptose	L-glycero-alpha-D-manno-Hep-(1->2)-L-glycero-alpha-D-manno-Hep-(1->3)-[beta-Glc-(1->4)]-L-glycero-alpha-D-manno-Hep	C27H48O24	beta-D-glucopyranosyl-(1->4)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)]-L-glycero-alpha-D-manno-heptopyranose	L-alpha-D-Hep-(1->2)-L-alpha-D-Hep-(1->3)-[beta-Glc-(1->4)]-L-alpha-D-Hep	Hepalpha1-2Hepalpha1-3(Glcbeta1-4)Hepalpha	L-glycero-alpha-D-manno-Hepp-(1->2)-L-glycero-alpha-D-manno-Hepp-(1->3)-[beta-Glcp-(1->4)]-L-glycero-alpha-D-manno-Hepp	YWIYRDXYSSEKSJ-WKMBYHCYSA-N	InChI=1S/C27H48O24/c28-1-5(32)18-12(38)11(37)16(42)26(47-18)50-22-14(40)13(39)19(6(33)2-29)48-27(22)49-21-17(43)24(44)46-20(7(34)3-30)23(21)51-25-15(41)10(36)9(35)8(4-31)45-25/h5-44H,1-4H2/t5-,6-,7-,8+,9+,10-,11-,12-,13-,14-,15+,16-,17-,18+,19+,20+,21+,22-,23+,24-,25-,26+,27+/m0/s1				pmid	7790083	9234768;	;formula	C27H48O24
chebi:82718				efinaconazole		C[C@@H](N1CCC(=C)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	(2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylenepiperidin-1-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol	JUBLIA	C18H22F2N4O	efinaconazolum	InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m1/s1	NFEZZTICAUWDHU-RDTXWAMCSA-N	efinaconazol	348.39030	KP-103	efinaconazole		chebi:26878		wikipedia	Efinaconazole;	;kegg	D10021;	;formula	C18H22F2N4O;	;cas	164650-44-6;	;pmid	23177180	25007364	25276275	24867968	24195094	24850511	23318803	25053979	23837154	25257931	24002148	24504588	23556032	23377392	24570290	24800702	24249649	24752277	24156162	25211303	25038564	24635354	23459486	25275736;	;reaxys	8582880
chebi:6367				lamotrigine		256.09100	PYZRQGJRPPTADH-UHFFFAOYSA-N	Nc1nnc(c(N)n1)-c1cccc(Cl)c1Cl	6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine	Lamictal	lamotriginum	lamotrigina	lamotrigine	InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)	3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine	C9H7Cl2N5		chebi:50471	chebi:23697		wikipedia	Lamotrigine;	;lincs	LSM-4104;	;kegg	D00354;	;hmdb	HMDB14695;	;formula	C9H7Cl2N5;	;cas	84057-84-1;	;drugbank	DB00555;	;pmid	21242744	20825390;	;reaxys	7589268
chebi:71200				tofacitinib		Tasocitinib	tofacitinibum	312.36960	InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1	C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N	3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile	tofacitinib	UJLAWZDWDVHWOW-YPMHNXCESA-N	C16H20N6O		chebi:18379		wikipedia	Tofacitinib;	;lincs	LSM-1227;	;kegg	D09970;	;formula	C16H20N6O;	;cas	477600-75-2;	;patent	WO2007107318	WO2010123919	WO2007012953;	;reaxys	11647225;	;pmid	22873531	23055694	22474037	22894574	23150971	23150969	22960764	22607178	22924949	22460142	22682022	22147632	21952978	22899318	22006202	22576568	22802024	22357358	22591402	23150970	22916341	22233204	22607938	22873530	21971513	22525048;	;pdbechem	MI1
chebi:61231				L-seryl-AMP(1-)		L-seryl-AMP (1-)	C13H18N6O9P	L-seryl-adenylate(1-)	433.29060	5'-adenylic acid L-serine anhydride anion	L-seryl-AMP	5'-adenylic acid L-serine anhydride(1-)	UVSYURUCZPPUQD-MACXSXHHSA-M	N[C@@H](CO)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	5'-O-[(L-seryloxy)phosphinato]adenosine	InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/p-1/t5-,6+,8+,9+,12+/m0/s1	L-seryl-adenylate (1-)	5'-O-({[(2S)-2-amino-3-hydroxypropanoyl]oxy}phosphinato)adenosine				metacyc	SERYL-AMP;	;formula	C13H18N6O9P
chebi:90621				4-(5-methyl-3-phenylisoxazol-4-yl)pyrimidin-2-amine		4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-amine	C14H12N4O	C=1(C(C2=NC(N)=NC=C2)=C(C)ON1)C3=CC=CC=C3	InChI=1S/C14H12N4O/c1-9-12(11-7-8-16-14(15)17-11)13(18-19-9)10-5-3-2-4-6-10/h2-8H,1H3,(H2,15,16,17)	252.272	XWMBSXFOZPVNQH-UHFFFAOYSA-N				pdbechem	FMJ;	;reaxys	11404149;	;formula	C14H12N4O
chebi:30128				oxidoaluminium		oxidoaluminium	[AlO]	aluminium monooxide	42.98094	InChI=1S/Al.O	O=[Al]	aluminium monoxide	AlO	AIRCTMFFNKZQPN-UHFFFAOYSA-N	Aluminum monoxide				cas	14457-64-8;	;gmelin	349;	;formula	AlO
chebi:87490				hexyl octanoate		228.37090	C14H28O2	InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3	Hexyl octylate	hexyl octanoate	Hexyl caprylate	CCCCCCCC(=O)OCCCCCC	PBGWNXWNCSSXCO-UHFFFAOYSA-N		chebi:87657		cas	1117-55-1;	;agr	IND22076470;	;pmid	19623973;	;formula	C14H28O2;	;reaxys	1769635
chebi:36028		chebi:31122	chebi:20263		4,4'-dihydroxy-alpha-methylstilbene		InChI=1S/C15H14O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-10,16-17H,1H3	PMNXCGMIMVLCRP-UHFFFAOYSA-N	4,4'-prop-1-ene-1,2-diyldiphenol	C15H14O2	226.27046	[H]C(c1ccc(O)cc1)=C(C)c1ccc(O)cc1	4,4'-Dihydroxy-alpha-methylstilbene				cas	72108-22-6;	;um-bbd_compid	c0779;	;kegg	C13632;	;beilstein	2581733;	;formula	C15H14O2
chebi:90048				TG(16:1(9Z)/18:1(9Z)/18:1(9Z))[iso3]		TG(16:1w7/18:1w9/18:1w9)	TAG(52:3)	TG(16:1n7/18:1n9/18:1n9)	Triacylglycerol	857.381	Tracylglycerol(16:1w7/18:1w9/18:1w9)	C55H100O6	TG(16:1/18:1/18:1)	Tracylglycerol(16:1/18:1/18:1)	TG(52:3)	Tracylglycerol(52:3)	TAG(16:1w7/18:1w9/18:1w9)	TAG(16:1n7/18:1n9/18:1n9)	Tracylglycerol(16:1n7/18:1n9/18:1n9)	1-Palmitoleoyl-2-oleoyl-3-oleoyl-glycerol	InChI=1S/C55H100O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h21,24-28,52H,4-20,22-23,29-51H2,1-3H3/b24-21-,27-25-,28-26-/t52-/m1/s1	YBWITEZBUYUNFC-GUIYCBLGSA-N	Triglyceride	TAG(16:1/18:1/18:1)	(2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate	O([C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCC)C(=O)CCCCCCC/C=C\\CCCCCCCC		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05438;	;metacyc	Triacylglycerols;	;formula	C55H100O6;	;pmid	20671299
chebi:27692		chebi:13343	chebi:9873	chebi:63162	chebi:27203		lipid II		Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine	N-[(2R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2-({hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine	undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine	GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-diphosphoundecaprenol	InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1	ULXTYUPMJXVUHQ-OVTFQNCVSA-N	1876.23000	C94H156N8O26P2	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(O)=O)C(O)=O		chebi:27194		beilstein	9039417;	;kegg	C05893	G10553;	;formula	1876.23000	C94H156N8O26P2
chebi:108798				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CNC)[C@H](C)CO	508.534	C25H31F3N4O4	NMJAJKSBHFWFOJ-XCGNWRKASA-N	InChI=1S/C25H31F3N4O4/c1-15-13-32(16(2)14-33)23(34)11-17-10-20(8-9-21(17)36-22(15)12-29-3)31-24(35)30-19-6-4-18(5-7-19)25(26,27)28/h4-10,15-16,22,29,33H,11-14H2,1-3H3,(H2,30,31,35)/t15-,16-,22-/m1/s1				lincs	LSM-20197;	;formula	C25H31F3N4O4
chebi:38581				oxazolo[4,5-b]pyridine		c1cnc2ncoc2c1	C6H4N2O	[1,3]oxazolo[4,5-b]pyridine	QNNHQVPFZIFNFK-UHFFFAOYSA-N	InChI=1S/C6H4N2O/c1-2-5-6(7-3-1)8-4-9-5/h1-4H	120.10884				beilstein	3537692;	;formula	C6H4N2O
chebi:123705				N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		C30H45N3O6S	PRCUBQSECBZBSK-MVPDCNEZSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)C	575.762	InChI=1S/C30H45N3O6S/c1-21-10-13-26(14-11-21)40(36,37)31-25-12-15-28-27(17-25)30(35)33(23(3)20-34)18-22(2)29(19-32(5)6)38-16-8-7-9-24(4)39-28/h10-15,17,22-24,29,31,34H,7-9,16,18-20H2,1-6H3/t22-,23+,24-,29-/m0/s1		chebi:24995		lincs	LSM-35147;	;formula	C30H45N3O6S
chebi:101936				LSM-13297		ZFRPCBGONKGXGW-HFZPWKHCSA-N	InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(28-15-8-9-16-29(28)35(32)4)27-14-7-6-11-24(27)21-42-30(22)19-34(3)43(39,40)26-13-10-12-25(17-26)41-5/h6-17,22-23,30,37H,18-21H2,1-5H3/t22-,23+,30+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	C33H39N3O6S	605.747		chebi:46867		lincs	LSM-13297;	;formula	C33H39N3O6S
chebi:57554				tropinium		(3-endo,8-syn)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane	CYHOMWAPJJPNMW-JIGDXULJSA-O	142.21870	(1R,3R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-8-ium	InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8+	C8H16NO	C[NH+]1[C@H]2CC[C@@H]1C[C@H](O)C2	tropine				gmelin	363839;	;formula	C8H16NO
chebi:50115		chebi:29274	chebi:33460		hyponitrite(1-)		[HON=NO](-)	hydroxidooxidodinitrate(N--N)(1-)	1-hydrido-2,3-diazy-1,4-dioxy-[4]catenate(1-)	InChI=1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)/p-1	ON=N[O-]	HN2O2	hydroxido-1kappaO-oxido-2kappaO-dinitrate(N--N)(1-)	hydroxydiazenolate	NFMHSPWHNQRFNR-UHFFFAOYSA-M	61.02022	2-hydroxydiazene-1-olate	[HN2O2](-)				gmelin	322954;	;formula	61.02022	HN2O2
chebi:131339				2-methylundec-10-enal		C12H22O	O=CC(CCCCCCCC=C)C	UWJZCNTXKQOKSA-UHFFFAOYSA-N	InChI=1S/C12H22O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h3,11-12H,1,4-10H2,2H3	182.303	2-methylundec-10-enal		chebi:49188	chebi:61870		reaxys	6890410;	;formula	C12H22O
chebi:46837		chebi:36171	chebi:44858		dipicolinic acid		InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)	2,6-Dipicolinic acid	C7H5NO4	OC(=O)c1cccc(n1)C(O)=O	pyridine-2,6-dicarboxylic acid	2,6-pyridinedicarboxylic acid	Dipicolinic acid	167.11890	WJJMNDUMQPNECX-UHFFFAOYSA-N	2,6-dicarboxypyridine	PYRIDINE-2,6-DICARBOXYLIC ACID		chebi:36112		wikipedia	Dipicolinic_acid;	;beilstein	131629;	;pdbechem	PDC;	;hmdb	HMDB33161;	;gmelin	50798;	;formula	167.11890	C7H5NO4;	;drugbank	DB04267;	;cas	499-83-2;	;patent	US5298478;	;pmid	23396907	24123749;	;reaxys	131629
chebi:92764				LSM-2963		332.348	NRDWUPPIGBHWAS-ZJUUUORDSA-N	CCC[C@H]1CC2=C(C[C@H](CC3=C1C(=O)OC3=O)CC)C(=O)OC2=O	C18H20O6	InChI=1S/C18H20O6/c1-3-5-10-8-12-11(15(19)23-16(12)20)6-9(4-2)7-13-14(10)18(22)24-17(13)21/h9-10H,3-8H2,1-2H3/t9-,10+/m1/s1				lincs	LSM-2963;	;formula	C18H20O6
chebi:38790				11-(perfluorooctyl)undecyl dimorpholinophosphinate		(11-(F-Octyl)undecyl)dimorpholinophosphoramidate	808.54832	Phosphinic acid, di-4-morpholinyl-, 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl ester	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCOP(=O)(N1CCOCC1)N1CCOCC1	C27H38F17N2O4P	F8H11DMP	SIGZHCRJKAFRED-UHFFFAOYSA-N	12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl dimorpholin-4-ylphosphinate	InChI=1S/C27H38F17N2O4P/c28-20(29,21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44)10-8-6-4-2-1-3-5-7-9-15-50-51(47,45-11-16-48-17-12-45)46-13-18-49-19-14-46/h1-19H2				cas	134051-92-6;	;formula	C27H38F17N2O4P
chebi:60859				(1R,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate		InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6-/m1/s1	155.15130	(1R,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate	(1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion	[NH3+][C@@H]1[C@@H](C=CCC1=O)C([O-])=O	C7H9NO3	AQGCSVBPRRQXIN-INEUFUBQSA-N		chebi:60860		formula	C7H9NO3
chebi:110781				1-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-cyclohexylurea		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	ZWIPCDYWVZDKTM-GGUMNFRJSA-N	C26H40N4O5	InChI=1S/C26H40N4O5/c1-17-14-30(19(3)31)18(2)16-35-23-12-11-21(28-26(33)27-20-9-7-6-8-10-20)13-22(23)25(32)29(4)15-24(17)34-5/h11-13,17-18,20,24H,6-10,14-16H2,1-5H3,(H2,27,28,33)/t17-,18-,24+/m1/s1	488.621		chebi:24995		lincs	LSM-22225;	;formula	C26H40N4O5
chebi:121999				4-[3-(1,3-benzodioxol-5-ylmethylamino)-7-methyl-2-imidazo[1,2-a]pyridinyl]phenol		InChI=1S/C22H19N3O3/c1-14-8-9-25-20(10-14)24-21(16-3-5-17(26)6-4-16)22(25)23-12-15-2-7-18-19(11-15)28-13-27-18/h2-11,23,26H,12-13H2,1H3	CC1=CC2=NC(=C(N2C=C1)NCC3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)O	RMNOPEFPXPCWOO-UHFFFAOYSA-N	C22H19N3O3	373.405				lincs	LSM-33442;	;formula	C22H19N3O3
chebi:52275				sulforhodamine G		Acid red 50	Acid Rhodamine G	sodium 4-[3,6-bis(ethylamino)-2,7-dimethylxanthenium-9-yl]benzene-1,3-disulfonate	C25H25N2NaO7S2	[Na+].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C	InChI=1S/C25H26N2O7S2.Na/c1-5-26-20-12-22-18(9-14(20)3)25(19-10-15(4)21(27-6-2)13-23(19)34-22)17-8-7-16(35(28,29)30)11-24(17)36(31,32)33;/h7-13,26-27H,5-6H2,1-4H3,(H-,28,29,30,31,32,33);/q;+1/p-1	552.59500	YEOUFHBJWTZWCZ-UHFFFAOYSA-M				cas	5873-16-5;	;formula	C25H25N2NaO7S2
chebi:17610		chebi:1610	chebi:11863	chebi:20144		3-nitroacrylic acid		InChI=1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/b2-1+	3-nitroprop-2-enoic acid	3-Nitroacrylate	MBNRADMGBBUWJK-OWOJBTEDSA-N	117.06020	OC(=O)\\C=C\\[N+]([O-])=O	C3H3NO4		chebi:79020		kegg	C02231;	;formula	C3H3NO4
chebi:5620				Haplopine		245.231	C13H11NO4	Heliparvifoline	InChI=1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,15H,1-2H3	LJKPBWHZRNQEMO-UHFFFAOYSA-N	Haplopine	COc1c(O)ccc2c(OC)c3ccoc3nc12				cas	5876-17-5;	;kegg	C10694;	;knapsack	C00002172;	;formula	C13H11NO4
chebi:51213		chebi:32021		pivmecillinam hydrochloride		[H+].[Cl-].[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1	Selexid	UHPXMYLONAGUPC-WKLLBTDKSA-N	amdinocillin pivoxil hydrochloride	Melysin	C21H34ClN3O5S	476.03058	InChI=1S/C21H33N3O5S.ClH/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23;/h12,14-15,17H,6-11,13H2,1-5H3;1H/t14-,15+,17-;/m1./s1	[(2,2-dimethylpropanoyl)oxy]methyl 6beta-[(azepan-1-ylmethylidene)amino]-2,2-dimethylpenam-3alpha-carboxylate hydrochloride	pivmecilinamo clorhidrato				cas	32887-03-9;	;kegg	D01499;	;formula	C21H34ClN3O5S
chebi:65499				bipinnatone B		CC(C)=CCC\\C(C)=C\\Cc1cc(CCC(=O)c2c(O)cc(O)cc2O)ccc1O	InChI=1S/C25H30O5/c1-16(2)5-4-6-17(3)7-10-19-13-18(8-11-21(19)27)9-12-22(28)25-23(29)14-20(26)15-24(25)30/h5,7-8,11,13-15,26-27,29-30H,4,6,9-10,12H2,1-3H3/b17-7+	410.50270	3-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxyphenyl}-1-(2,4,6-trihydroxyphenyl)propan-1-one	NJIYMLLTXNGJHV-REZTVBANSA-N	C25H30O5		chebi:71230		reaxys	18863622;	;formula	C25H30O5;	;pmid	18662038
chebi:88265				(4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-containing glycerolipid		a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-containing glycerolipid	C22H33OR	313.498	C(C(*)=O)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC		chebi:33308		formula	C22H33OR
chebi:100042				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C	QXYUWGLBJNPRKS-VCBZYWHSSA-N	C21H31N5O5S	InChI=1S/C21H31N5O5S/c1-14-9-22-15(2)12-31-18-8-16(24-32(28,29)20-11-25(3)13-23-20)6-7-17(18)21(27)26(4)10-19(14)30-5/h6-8,11,13-15,19,22,24H,9-10,12H2,1-5H3/t14-,15+,19+/m1/s1	465.568		chebi:24995		lincs	LSM-11421;	;formula	C21H31N5O5S
chebi:111630				1-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea		C35H38N4O6	MDVGURPVGABTFV-KVSUUNMHSA-N	InChI=1S/C35H38N4O6/c1-22-17-39(23(2)20-40)34(41)28-16-26(36-35(42)37-29-10-6-8-25-7-4-5-9-27(25)29)12-14-30(28)45-33(22)19-38(3)18-24-11-13-31-32(15-24)44-21-43-31/h4-16,22-23,33,40H,17-21H2,1-3H3,(H2,36,37,42)/t22-,23+,33-/m0/s1	610.701	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)CC5=CC6=C(C=C5)OCO6)[C@H](C)CO				lincs	LSM-23044;	;formula	C35H38N4O6
chebi:68120				arthrobotrisin C		InChI=1S/C22H34O6/c1-13(2)6-5-7-14(3)8-9-17(24)15(4)10-18(25)22-19(26)11-16(12-23)20(27)21(22)28-22/h6,8,10-11,17-21,23-27H,5,7,9,12H2,1-4H3/b14-8+,15-10+/t17-,18-,19-,20-,21-,22+/m0/s1	(1'R,2'S,5'S,6'S)-1-((1'S,2'E,4'S,6'E)-1,4-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-(hydroxymethyl)-7-oxa-bicyclo[4.1.0]hept-3-ene-2,5-diol	VTOBGWHJIIZDHV-SDBCYGQVSA-N	[H][C@@]12O[C@]1([C@@H](O)\\C=C(/C)[C@@H](O)C\\C=C(/C)CCC=C(C)C)[C@@H](O)C=C(CO)[C@@H]2O	394.50180	C22H34O6				pmid	21568306;	;formula	C22H34O6
chebi:26995				thromboxane		thromboxanes	thromboxane		chebi:26347		wikipedia	Thromboxane;	;formula	;	;lipid_maps_class	LMFA0303
chebi:77600				(3R,5S)-fluvastatin(1-)		(+)-fluvastatin(1-)	C24H25FNO4	(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate	410.45860	(3R,5S)-(+)-fluvastatin(1-)	InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/p-1/b12-11+/t18-,19-/m1/s1	FJLGEFLZQAZZCD-MCBHFWOFSA-M	CC(C)n1c(\\C=C\\[C@@H](O)C[C@@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12	(+)-(3R,5S)-fluvastatin(1-)		chebi:35757		formula	C24H25FNO4
chebi:74127				(13Z)-3-oxodocosenoyl-CoA		TWKFVJBYYSLPHE-SPZFTOIUSA-N	(13Z)-3-oxodocosenoyl-coenzyme A	1102.07000	(13Z)-3-ketodocosenoyl-CoA	C43H74N7O18P3S	CCCCCCCC\\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(13Z)-3-oxodocos-13-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	(13Z)-3-ketodocosenoyl-coenzyme A	InChI=1S/C43H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-30,32,36-38,42,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b12-11-/t32-,36-,37-,38+,42-/m1/s1		chebi:15489	chebi:51006	chebi:33184	chebi:85348		formula	C43H74N7O18P3S
chebi:98025				methyl 2-[(2R,5R,6S)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetate		C15H20FNO6S	361.387	InChI=1S/C15H20FNO6S/c1-22-15(19)8-10-6-7-12(13(9-18)23-10)17-24(20,21)14-5-3-2-4-11(14)16/h2-5,10,12-13,17-18H,6-9H2,1H3/t10-,12-,13-/m1/s1	COC(=O)C[C@H]1CC[C@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2F	OBZPPVVKYJWSJI-RAIGVLPGSA-N				lincs	LSM-9404;	;formula	C15H20FNO6S
chebi:62414				biotinyl-5'-AMP(1-)		biotinyl-5'-adenylate (1-)	572.50900	C20H27N7O9PS	biotinyl-5'-AMP	[H][C@]12CS[C@@H](CCCCC(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2	biotinyl-5'-adenylate	UTQCSTJVMLODHM-RHCAYAJFSA-M	InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/p-1/t9-,10+,11-,13-,15+,16+,19+/m0/s1				metacyc	BIO-5-AMP;	;formula	C20H27N7O9PS
chebi:35298		chebi:40737	chebi:29862	chebi:34538		anthracene		Anthracene	anthracene	InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H	C14H10	Anthrazen	MWPLVEDNUUSJAV-UHFFFAOYSA-N	178.22920	ANTHRACENE	c1ccc2cc3ccccc3cc2c1		chebi:35297		wikipedia	Anthracene;	;beilstein	1905429;	;pdbechem	AN3;	;kegg	C14315;	;gmelin	67837;	;formula	C14H10	178.22920;	;cas	120-12-7;	;drugbank	DB07372;	;pmid	18565569	19162536	7561049	17257678;	;reaxys	1905429
chebi:116598				4-[[4-(difluoromethoxy)phenyl]methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione		405.394	CC1=CC(=CC=C1)N2C(=O)C3=CC=CC=C3C(=CC4=CC=C(C=C4)OC(F)F)C2=O	InChI=1S/C24H17F2NO3/c1-15-5-4-6-17(13-15)27-22(28)20-8-3-2-7-19(20)21(23(27)29)14-16-9-11-18(12-10-16)30-24(25)26/h2-14,24H,1H3	C24H17F2NO3	WRUTZGXAQVJCAG-UHFFFAOYSA-N				lincs	LSM-28053;	;formula	C24H17F2NO3
chebi:62428				UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose		589.33840	C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@H](O)C1=O	uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulosyl) dihydrogen diphosphate]	XBILTLYIKDPORV-BFGNOKPYSA-N	C17H25N3O16P2	InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8+,10+,12+,13-,14+,15+,16+/m0/s1		chebi:35262		pmid	15778500;	;formula	C17H25N3O16P2
chebi:90759				2-deoxy-D-galactopyranose		164.157	2-deoxy-D-lyxo-hexopyranose	2-deoxygalactose	2-deoxy-D-galactose	[C@H]1([C@@H]([C@@H](CC(O1)O)O)O)CO	PMMURAAUARKVCB-DUVQVXGLSA-N	C6H12O5	InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6-/m1/s1		chebi:23622		reaxys	1281087;	;formula	C6H12O5;	;metacyc	CPD-5861
chebi:57817				sphinganine(1+)		sphinganine	302.51570	OTKJDMGTUTTYMP-ZWKOTPCHSA-O	C18-sphinganine	InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18+/m0/s1	CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO	d18:0(1+)	(2S,3R)-1,3-dihydroxyoctadecan-2-aminium	C18H40NO2	C18-sphinganine(1+)		chebi:84410		formula	C18H40NO2
chebi:86923				Pinoresinol biphenyl acetate		YWTYILWULHKBRZ-UHFFFAOYSA-N	882.3098855200001	InChI=1S/C48H50O16/c1-23(49)61-37-11-9-27(15-39(37)53-5)43-33-19-59-45(35(33)21-57-43)29-13-31(47(63-25(3)51)41(17-29)55-7)32-14-30(18-42(56-8)48(32)64-26(4)52)46-36-22-58-44(34(36)20-60-46)28-10-12-38(62-24(2)50)40(16-28)54-6/h9-18,33-36,43-46H,19-22H2,1-8H3	CC(=O)OC=1C=CC(=CC1OC)C2C3COC(C4=CC(C=5C=C(C=C(C5OC(C)=O)OC)C6C7COC(C=8C=CC(=C(C8)OC)OC(C)=O)C7CO6)=C(C(=C4)OC)OC(C)=O)C3CO2	C48H50O16				formula	C48H50O16
chebi:79304				glas#20		InChI=1S/C24H44O11/c1-14(32-23-17(27)12-16(26)15(2)33-23)10-8-6-4-3-5-7-9-11-19(28)35-24-22(31)21(30)20(29)18(13-25)34-24/h14-18,20-27,29-31H,3-13H2,1-2H3/t14-,15+,16-,17-,18-,20-,21+,22-,23-,24+/m1/s1	C[C@H](CCCCCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	C24H44O11	VJWJXLJAPFOFKF-QENFJQAJSA-N	beta-D-glucos-1''-yl-11R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-dodecanoate	1-O-{(11R)-11-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]dodecanoyl}-beta-D-glucopyranose	508.59960		chebi:79198		cas	1355683-59-8;	;smid	glas%2320;	;pmid	22239548;	;formula	C24H44O11;	;reaxys	22233525
chebi:117045				4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-2-thiazolyl]benzamide		InChI=1S/C27H24FN3O5S/c1-16-25(17-4-11-21(34-2)12-5-17)30-27(37-16)31-26(33)18-6-13-22(23(14-18)35-3)36-15-24(32)29-20-9-7-19(28)8-10-20/h4-14H,15H2,1-3H3,(H,29,32)(H,30,31,33)	SLKZSBNPGHDFSQ-UHFFFAOYSA-N	521.562	C27H24FN3O5S	CC1=C(N=C(S1)NC(=O)C2=CC(=C(C=C2)OCC(=O)NC3=CC=C(C=C3)F)OC)C4=CC=C(C=C4)OC		chebi:22702		lincs	LSM-28493;	;formula	C27H24FN3O5S
chebi:108613				1-cyclohexyl-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		HFFGMDRCIAVIES-GQIGUUNPSA-N	432.557	InChI=1S/C23H36N4O4/c1-15-13-27(16(2)14-28)22(29)18-10-7-11-19(21(18)31-20(15)12-24-3)26-23(30)25-17-8-5-4-6-9-17/h7,10-11,15-17,20,24,28H,4-6,8-9,12-14H2,1-3H3,(H2,25,26,30)/t15-,16+,20-/m1/s1	C23H36N4O4	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CNC)[C@@H](C)CO		chebi:35618		lincs	LSM-20013;	;formula	C23H36N4O4
chebi:106320				LSM-17680		CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO	C23H30N4O5S	474.575	NLMWZCLTQNAKQL-XGHQBKJUSA-N	InChI=1S/C23H30N4O5S/c1-5-6-18-7-8-22-20(11-18)32-21(14-26(4)23(29)19-12-24-9-10-25-19)16(2)13-27(17(3)15-28)33(22,30)31/h5-12,16-17,21,28H,13-15H2,1-4H3/t16-,17-,21+/m0/s1		chebi:37622		lincs	LSM-17680;	;formula	C23H30N4O5S
chebi:34697				Diethyl adipate		202.248	Diethyl hexanedioate	C10H18O4	InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3	VIZORQUEIQEFRT-UHFFFAOYSA-N	CCOC(=O)CCCCC(=O)OCC	Diethyl adipate		chebi:35748		cas	141-28-6;	;kegg	C14566;	;formula	C10H18O4
chebi:65567				callysponginol sulfate A		InChI=1S/C24H42O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24(25)26)30-31(27,28)29;/h7-8,23H,2-6,9-20H2,1H3,(H,25,26)(H,27,28,29);/q;+1/p-1/b8-7-;/t23-;/m1./s1	C24H41NaO6S	[Na+].CCCCCC\\C=C/CCCCCCCCCCCCC#C[C@@H](OS([O-])(=O)=O)C(O)=O	480.63400	PBGNCXUOHDYVFH-GJUDBQLJSA-M	sodium (1R,16Z)-1-carboxytricos-16-en-2-yn-1-yl sulfate				pmid	12713420;	;formula	C24H41NaO6S
chebi:112153				LSM-23565		C20H18N2O3	InChI=1S/C20H18N2O3/c23-18-15-8-4-7-14-10-12-22(17(14)15)20(25)16(18)19(24)21-11-9-13-5-2-1-3-6-13/h1-8,23H,9-12H2,(H,21,24)	C1CN2C3=C(C=CC=C31)C(=C(C2=O)C(=O)NCCC4=CC=CC=C4)O	SNJUCAVBVLXDLD-UHFFFAOYSA-N	334.369				lincs	LSM-23565;	;formula	C20H18N2O3
chebi:116216				N-(3-oxo-2-benzo[f][1]benzopyranyl)acetamide		InChI=1S/C15H11NO3/c1-9(17)16-13-8-12-11-5-3-2-4-10(11)6-7-14(12)19-15(13)18/h2-8H,1H3,(H,16,17)	C15H11NO3	GLGOAFMFRQOUSV-UHFFFAOYSA-N	CC(=O)NC1=CC2=C(C=CC3=CC=CC=C32)OC1=O	253.253				lincs	LSM-27672;	;formula	C15H11NO3
chebi:31482				Difeterol hydrochloride		Difeterol hydrochloride	C25H29NO2.HCl				cas	31348-66-0;	;kegg	D01701;	;formula	C25H29NO2.HCl
chebi:130705				(1R)-1'-(cyclopropylmethyl)-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		XKSIWSGTCPACLT-NRFANRHFSA-N	C26H33N5O4	479.572	CC1=C(C(=NO1)C)NC(=O)N2CC3(CN(C3)CC4CC4)C5=C([C@@H]2CO)N(C6=C5C=CC(=C6)OC)C	InChI=1S/C26H33N5O4/c1-15-23(16(2)35-28-15)27-25(33)31-14-26(12-30(13-26)10-17-5-6-17)22-19-8-7-18(34-4)9-20(19)29(3)24(22)21(31)11-32/h7-9,17,21,32H,5-6,10-14H2,1-4H3,(H,27,33)/t21-/m0/s1				lincs	LSM-42254;	;formula	C26H33N5O4
chebi:113465				(8R,9R)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C25H37N5O5/c1-18-13-29(19(2)16-31)25(32)5-4-8-30-21(12-26-27-30)17-35-24(18)15-28(3)14-20-6-7-22-23(11-20)34-10-9-33-22/h6-7,11-12,18-19,24,31H,4-5,8-10,13-17H2,1-3H3/t18-,19+,24+/m1/s1	C25H37N5O5	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)[C@@H](C)CO	KKGFASYBCNAVFA-IMWIBFENSA-N	487.593		chebi:24995		lincs	LSM-24872;	;formula	C25H37N5O5
chebi:112991				2-chloro-1-[4-[(3-methylphenyl)methyl]-1-piperazinyl]ethanone		266.767	DVBSBXBABNLMIS-UHFFFAOYSA-N	C14H19ClN2O	CC1=CC(=CC=C1)CN2CCN(CC2)C(=O)CCl	InChI=1S/C14H19ClN2O/c1-12-3-2-4-13(9-12)11-16-5-7-17(8-6-16)14(18)10-15/h2-4,9H,5-8,10-11H2,1H3				lincs	LSM-24401;	;formula	C14H19ClN2O
chebi:16392		chebi:13030	chebi:4263	chebi:21115		D-xylono-1,4-lactone		148.11402	C5H8O5	InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1	OC[C@H]1OC(=O)[C@H](O)[C@H]1O	(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one	D-Xylono-1,4-lactone	CUOKHACJLGPRHD-FLRLBIABSA-N		chebi:27347		beilstein	82061;	;cas	15384-37-9;	;formula	C5H8O5
chebi:124065				1-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		PSEUFYCSFOBFBF-KUFVDZEESA-N	InChI=1S/C31H46N4O6/c1-21-18-35(22(2)20-36)30(37)27-17-25(33-31(38)32-24-10-13-26(39-6)14-11-24)12-15-28(27)41-23(3)9-7-8-16-40-29(21)19-34(4)5/h10-15,17,21-23,29,36H,7-9,16,18-20H2,1-6H3,(H2,32,33,38)/t21-,22+,23+,29-/m0/s1	C31H46N4O6	570.721	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-35507;	;formula	C31H46N4O6
chebi:64262				17-hydroxylupanine(1+)		C15H25N2O2	LCORZQTZVFOPGT-IZADBBIGSA-O	265.37120	[H][C@@]12CN3C(=O)CCC[C@]3([H])[C@@]([H])(C1)C(O)[NH+]1CCCC[C@@]21[H]	17-hydroxylupanine	17-hydroxylupaninium	InChI=1S/C15H24N2O2/c18-14-6-3-5-13-11-8-10(9-17(13)14)12-4-1-2-7-16(12)15(11)19/h10-13,15,19H,1-9H2/p+1/t10-,11+,12-,13+,15?/m0/s1	17-hydroxy-2-oxospartein-16-ium				metacyc	CPD-13928;	;formula	C15H25N2O2
chebi:103239				LSM-14583		C22H26N4O3	InChI=1S/C22H26N4O3/c1-3-6-14-8-9-17-20-19(21(28)24-11-15-7-4-5-10-23-15)16(13-27)18(25(20)2)12-26(17)22(14)29/h3-10,16,18-20,27H,11-13H2,1-2H3,(H,24,28)/t16-,18-,19+,20+/m1/s1	DXALFQYFVAIBRG-LMCOJAPRSA-N	394.468	CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3C)CN2C1=O)CO)C(=O)NCC4=CC=CC=N4		chebi:46770		lincs	LSM-14583;	;formula	C22H26N4O3
chebi:21557		chebi:40767		N-acetyl-L-methionine		XUYPXLNMDZIRQH-LURJTMIESA-N	L-(N-Acetyl)methionine	N-Ac-Met	(2S)-2-acetamido-4-(methylsulfanyl)butanoic acid	InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1	191.24800	N-acetyl-L-methionine	Acetylmethionine	C7H13NO3S	Methionamine	Nalpha-acetyl-L-methionine	Acetyl-L-methionine	AcMet	CSCC[C@H](NC(C)=O)C(O)=O	N-Acetylmethionine		chebi:21545	chebi:132958		cas	65-82-7;	;pdbechem	AME;	;kegg	C02712;	;hmdb	HMDB11745;	;formula	C7H13NO3S;	;beilstein	1725552;	;drugbank	DB01646;	;reaxys	1725552	4744969;	;metacyc	CPD0-2015;	;pmid	21246718	16091934	24769178	7069504	21796695	16129491	7354384	448454	986424	845673
chebi:116635				2-(3-oxo-2-phenyl-1H-pyrazol-5-yl)acetic acid methyl ester		COC(=O)CC1=CC(=O)N(N1)C2=CC=CC=C2	JZDMZJKOTLJYSI-UHFFFAOYSA-N	232.236	C12H12N2O3	InChI=1S/C12H12N2O3/c1-17-12(16)8-9-7-11(15)14(13-9)10-5-3-2-4-6-10/h2-7,13H,8H2,1H3				lincs	LSM-28090;	;formula	C12H12N2O3
chebi:85787				1-decanoyl-2-oleoylglycerol		C31H58O5	1-(decanoyloxy)-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate	InChI=1S/C31H58O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-31(34)36-29(27-32)28-35-30(33)25-23-21-19-10-8-6-4-2/h14-15,29,32H,3-13,16-28H2,1-2H3/b15-14-	510.790	C(CCCCCC)CCC(=O)OCC(CO)OC(CCCCCCC/C=C\\CCCCCCCC)=O	DEHVGTRXTOJYNV-PFONDFGASA-N	DG(10:0/18:1)	1-capryl-2-oleoylglycerol	DG(10:0/18:1(9Z))	1-decanoyl-2-(9Z-octadecenoyl)-glycerol		chebi:49172		formula	C31H58O5
chebi:102386				(3R,6aS,8R,10aS)-8-[2-(cyclobutylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		InChI=1S/C22H29Cl2N3O5/c23-17-6-4-14(8-18(17)24)26-22(30)27-10-15(28)11-31-12-20-19(27)7-5-16(32-20)9-21(29)25-13-2-1-3-13/h4,6,8,13,15-16,19-20,28H,1-3,5,7,9-12H2,(H,25,29)(H,26,30)/t15-,16-,19+,20-/m1/s1	C1CC(C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)NC4=CC(=C(C=C4)Cl)Cl)O	C22H29Cl2N3O5	486.389	KPSAIAGNOOFEEI-YAJHFMINSA-N				lincs	LSM-13737;	;formula	C22H29Cl2N3O5
chebi:81765				Flurprimidol		312.28700	CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1	C15H15F3N2O2	VEVZCONIUDBCDC-UHFFFAOYSA-N	InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3				cas	56425-91-3;	;kegg	C18465;	;formula	C15H15F3N2O2
chebi:111372				2-[[2-(5,6-dimethyl-1-benzimidazolyl)-1-oxoethyl]amino]benzoic acid methyl ester		337.373	InChI=1S/C19H19N3O3/c1-12-8-16-17(9-13(12)2)22(11-20-16)10-18(23)21-15-7-5-4-6-14(15)19(24)25-3/h4-9,11H,10H2,1-3H3,(H,21,23)	CC1=CC2=C(C=C1C)N(C=N2)CC(=O)NC3=CC=CC=C3C(=O)OC	C19H19N3O3	LSNVXZMZSSMVNR-UHFFFAOYSA-N		chebi:48470		lincs	LSM-22828;	;formula	C19H19N3O3
chebi:129407				LSM-40958		InChI=1S/C25H29N3O3/c1-17(2)26-25(31)27-14-21-24(22(16-29)28(21)23(30)15-27)20-12-10-19(11-13-20)9-8-18-6-4-3-5-7-18/h3-13,17,21-22,24,29H,14-16H2,1-2H3,(H,26,31)/t21-,22+,24+/m0/s1	C25H29N3O3	419.517	ZXHLHOGBZBVYND-WMTXJRDZSA-N	CC(C)NC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C=CC4=CC=CC=C4				lincs	LSM-40958;	;formula	C25H29N3O3
chebi:96658				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)N=N2)[C@H](C)CO	QAXWADXATYBNKX-SVMVAKDDSA-N	InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)5-4-10-31-13-21(28-29-31)16-35-22(17)14-30(3)12-19-6-8-20(9-7-19)24(25,26)27/h6-9,13,17-18,22,33H,4-5,10-12,14-16H2,1-3H3/t17-,18+,22-/m0/s1	C24H34F3N5O3	497.555		chebi:24995		lincs	LSM-8037;	;formula	C24H34F3N5O3
chebi:129055				1-[[(3R,9S,10R)-16-(benzenesulfonamido)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C35H45FN4O7S	684.820	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-48(44,45)30-11-6-5-7-12-30)17-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)35(43)37-28-15-13-27(36)14-16-28/h5-7,11-18,20,24-26,33,38,41H,8-10,19,21-23H2,1-4H3,(H,37,43)/t24-,25-,26-,33-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F	NWAOHTRJRZZISF-BWDKEVCWSA-N		chebi:24995		lincs	LSM-40607;	;formula	C35H45FN4O7S
chebi:75382				monastrol		InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)	CCOC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1	ethyl 4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate	C14H16N2O3S	LOBCDGHHHHGHFA-UHFFFAOYSA-N	292.35300		chebi:23990	chebi:51702		wikipedia	Monastrol;	;lincs	LSM-1809;	;formula	C14H16N2O3S;	;patent	CN101781259;	;pmid	20519355	23292345	23727895;	;reaxys	8495831
chebi:17848		chebi:11225	chebi:586	chebi:64880		1-acyl-2-oleoyl-sn-glycero-3-phosphocholine		C27H52NO8PR	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP(O)(=O)OCC[N+](C)(C)C	1-Acyl-2-oleoyl-sn-glycero-3-phosphocholine		chebi:16110		kegg	C01282;	;formula	C27H52NO8PR
chebi:35024				Trichomycin B		LWTOHQGGAJCWFV-PLHGDVIKSA-N	C58H84N2O18	InChI=1S/C58H84N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)29-44(65)28-43(64)27-40(61)18-16-19-41(62)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40,42-46,48-49,51-55,57,61,63-66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4+,8-6+,9-7+,12-10+,13-11+,17-14+,20-15+/t35?,36?,37-,40?,42?,43?,44?,45?,46?,48?,49?,51?,52+,53-,54+,55?,57+,58?/m1/s1	1097.292	Trichomycin B	CC(CCC(O)CC(=O)c1ccc(N)cc1)C1OC(=O)CC(=O)CCCC(O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C1C)O2)C(O)=O		chebi:25106		cas	12699-00-2;	;kegg	C13451;	;formula	C58H84N2O18
chebi:113237				6-amino-1,3-dimethyl-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]thio]-1-oxoethyl]pyrimidine-2,4-dione		InChI=1S/C17H18N6O3S/c1-9-4-6-10(7-5-9)14-19-16(21-20-14)27-8-11(24)12-13(18)22(2)17(26)23(3)15(12)25/h4-7H,8,18H2,1-3H3,(H,19,20,21)	C17H18N6O3S	386.430	HVKDRLNUGSOKHE-UHFFFAOYSA-N	CC1=CC=C(C=C1)C2=NC(=NN2)SCC(=O)C3=C(N(C(=O)N(C3=O)C)C)N				lincs	LSM-24648;	;formula	C17H18N6O3S
chebi:28378		chebi:21322	chebi:6238		L-guluronic acid		IAJILQKETJEXLJ-SQOUGZDYSA-N	L-Guluronic acid	[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O	194.13940	C6H10O7	L-guluronic acid	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3-,4+,5-/m1/s1		chebi:24464		cas	1986-15-8;	;kegg	C06477;	;formula	C6H10O7
chebi:123962				1-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C30H44N4O6	InChI=1S/C30H44N4O6/c1-20-18-34(21(2)19-35)29(36)26-16-24(33-30(37)32-23-9-12-25(38-5)13-10-23)11-14-27(26)40-22(3)8-6-7-15-39-28(20)17-31-4/h9-14,16,20-22,28,31,35H,6-8,15,17-19H2,1-5H3,(H2,32,33,37)/t20-,21-,22-,28+/m0/s1	556.695	QZYXNEJVPTWBHC-MIUQQGMZSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-35404;	;formula	C30H44N4O6
chebi:101295				LSM-12661		C27H33N3O3	YGSIRKPQRSDRAD-VGCGRUFVSA-N	CCN1[C@@H]2CN3C(=CC=C(C3=O)C=CC4=CC=CC=C4)[C@H]1[C@H]([C@@H]2CO)C(=O)N5CCCCC5	InChI=1S/C27H33N3O3/c1-2-29-23-17-30-22(14-13-20(26(30)32)12-11-19-9-5-3-6-10-19)25(29)24(21(23)18-31)27(33)28-15-7-4-8-16-28/h3,5-6,9-14,21,23-25,31H,2,4,7-8,15-18H2,1H3/t21-,23-,24+,25+/m1/s1	447.570				lincs	LSM-12661;	;formula	C27H33N3O3
chebi:130033				(2-fluorophenyl)-[(2S,3S)-2-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone		404.457	C20H21FN2O4S	InChI=1S/C20H21FN2O4S/c1-28(26,27)23-17(11-24)18(14-7-3-2-4-8-14)20(23)12-22(13-20)19(25)15-9-5-6-10-16(15)21/h2-10,17-18,24H,11-13H2,1H3/t17-,18+/m1/s1	CS(=O)(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3=CC=CC=C3F)C4=CC=CC=C4)CO	WBKLPYUDVKUXGC-MSOLQXFVSA-N				lincs	LSM-41584;	;formula	C20H21FN2O4S
chebi:88440				9,10-DiHODE		CC/C=C\\C/C=C\\CC(C(CCCCCCCC(O)=O)O)O	9,10-Dihydroxy-12Z,15Z- octadecadienoate	(12Z,15Z)-9,10-dihydroxyoctadeca-12,15-dienoic acid	alpha-9,10-DiHODE	312.445	C18H32O4	InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7,10,16-17,19-20H,2,5-6,8-9,11-15H2,1H3,(H,21,22)/b4-3-,10-7-	a-9,10-DiHODE	QRHSEDZBZMZPOA-ZJSQCTGTSA-N	9,10-Dihydroxy-12,15-octadecadienoic acid	(+/-)-9,10-dihydroxy-12Z,15Z-octadecadienoic acid	9,10-Dihydroxy-12Z,15Z- octadecadienoic acid	(+/-)-9,10-dihydroxy-12Z,15Z-octadecadienoate	9,10-Dihydroxy-12,15-octadecadienoate				hmdb	HMDB10221;	;pmid	18953024	6301473;	;formula	C18H32O4
chebi:22154				acenaphthene		CWRYPZZKDGJXCA-UHFFFAOYSA-N	C12H10	peri-ethylenenaphthalene	C1Cc2cccc3cccc1c23	1,2-dihydroacenaphthylene	acenaphthene	154.20780	InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2				wikipedia	Acenaphthene;	;cas	83-32-9;	;kegg	C19312;	;gmelin	261742;	;formula	C12H10;	;beilstein	386081;	;patent	CN102898269	CN103304357;	;pmid	24746347	24420562	24239307;	;reaxys	386081
chebi:77805				enterobactin(1-)		enterobactin	SERBHKJMVBATSJ-BZSNNMDCSA-M	Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc(O)c2[O-])NC(=O)c2cccc(O)c2O)c1O	InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/p-1/t16-,17-,18-/m0/s1	C30H26N3O15	668.53910	2-({(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl}carbamoyl)-6-hydroxyphenolate				formula	C30H26N3O15
chebi:36624				naphthyridine		naphthyridine	C8H6N2				wikipedia	Naphthyridine;	;formula	C8H6N2
chebi:118175				2-[(2R,3S,6R)-3-[[(2-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-phenylphenyl)methyl]acetamide		C1=CC=C(C=C1)C2=CC=C(C=C2)CNC(=O)C[C@@H]3C=C[C@@H]([C@@H](O3)CO)NC(=O)NC4=CC=CC=C4F	489.539	InChI=1S/C28H28FN3O4/c29-23-8-4-5-9-24(23)31-28(35)32-25-15-14-22(36-26(25)18-33)16-27(34)30-17-19-10-12-21(13-11-19)20-6-2-1-3-7-20/h1-15,22,25-26,33H,16-18H2,(H,30,34)(H2,31,32,35)/t22-,25-,26-/m0/s1	CHMWYEVRTWMFCL-HRNNMHKYSA-N	C28H28FN3O4				lincs	LSM-29624;	;formula	C28H28FN3O4
chebi:110807				N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		GJRFAEJZYRRRGG-PNCHPQGNSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C	439.548	C25H33N3O4	InChI=1S/C25H33N3O4/c1-17-14-27(3)18(2)16-32-22-12-11-20(26-24(29)19-9-7-6-8-10-19)13-21(22)25(30)28(4)15-23(17)31-5/h6-13,17-18,23H,14-16H2,1-5H3,(H,26,29)/t17-,18-,23+/m1/s1		chebi:24995		lincs	LSM-22251;	;formula	C25H33N3O4
chebi:51056				thioxanthene		C13H10S	Thioxanthen	thioxanthene				formula	C13H10S
chebi:59408				S. flexneri serotype 2a O-specific polysaccharide		[(->2)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->)]n	[(->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->)]n	(C32H53NO22)n	Shigella flexneri serotype 2a O-specific polysaccharide	S. flexneri serotype 2a O-PS repeating unit				pmid	6196376;	;formula	(C32H53NO22)n
chebi:126200				(6S,7R,8R)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[(4-methylphenyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		430.515	InChI=1S/C27H27FN2O2/c1-18-6-8-19(9-7-18)14-29-15-24-27(25(17-31)30(24)26(32)16-29)21-12-10-20(11-13-21)22-4-2-3-5-23(22)28/h2-13,24-25,27,31H,14-17H2,1H3/t24-,25+,27-/m1/s1	MTLIKKOEYLZGAR-CMTIAEDTSA-N	CC1=CC=C(C=C1)CN2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=CC=C5F	C27H27FN2O2				lincs	LSM-37767;	;formula	C27H27FN2O2
chebi:75167				dT5		InChI=1S/C50H66N10O33P4/c1-21-11-56(46(68)51-41(21)63)36-6-26(62)32(86-36)17-81-94(73,74)91-28-8-38(58-13-23(3)43(65)53-48(58)70)88-34(28)19-83-96(77,78)93-30-10-40(60-15-25(5)45(67)55-50(60)72)89-35(30)20-84-97(79,80)92-29-9-39(59-14-24(4)44(66)54-49(59)71)87-33(29)18-82-95(75,76)90-27-7-37(85-31(27)16-61)57-12-22(2)42(64)52-47(57)69/h11-15,26-40,61-62H,6-10,16-20H2,1-5H3,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,51,63,68)(H,52,64,69)(H,53,65,70)(H,54,66,71)(H,55,67,72)/t26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+/m0/s1	T5	5'-d(TTTTT)-3'	DNA T5	5'-d(*tp*tp*tp*tp*t)-3'	C50H66N10O33P4	5'-D(*TP*TP*TP*TP*T)-3'	single-stranded dT5	5'-TTTTT-3'	1459.00130	5'-T5-3'	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O	SNTINBZZQZEOPH-OPOFJALESA-N				pdb	1I8M;	;pmid	11733999	8218203	8634294	2851323	6707127	18028946	15631430;	;formula	C50H66N10O33P4;	;reaxys	1579615
chebi:82353				N-[4-(5-Nitro-2-furyl)-2-thiazolyl]acetamide		InChI=1S/C9H7N3O4S/c1-5(13)10-9-11-6(4-17-9)7-2-3-8(16-7)12(14)15/h2-4H,1H3,(H,10,11,13)	Furothiazole	253.23500	CC(=O)Nc1nc(cs1)-c1ccc(o1)[N+]([O-])=O	C9H7N3O4S	GYRMPDLIHUXUIG-UHFFFAOYSA-N				cas	531-82-8;	;kegg	C19273;	;formula	C9H7N3O4S
chebi:80561				4-Ketoifosfamide		PEZLCTIXHCOEOG-UHFFFAOYSA-N	ClCCNP1(=O)OCCC(=O)N1CCCl	InChI=1S/C7H13Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h1-6H2,(H,10,13)	C7H13Cl2N2O3P	275.06900				cas	42436-20-4;	;kegg	C16554;	;formula	C7H13Cl2N2O3P
chebi:47077				dibromomethane		173.83458	CH2Br2	dibromomethane	methylene dibromide	InChI=1S/CH2Br2/c2-1-3/h1H2	FJBFPHVGVWTDIP-UHFFFAOYSA-N	methylene bromide	Methylenbromid	Dibrommethan	DIBROMOMETHANE	[H]C([H])(Br)Br				wikipedia	Dibromomethane;	;beilstein	969143;	;pdbechem	2BM;	;formula	CH2Br2;	;gmelin	25649;	;cas	74-95-3;	;reaxys	969143;	;pmid	24622955	19941875
chebi:92935				2-(2,4-dichlorophenyl)-1,2-benzothiazol-3-one		C13H7Cl2NOS	InChI=1S/C13H7Cl2NOS/c14-8-5-6-11(10(15)7-8)16-13(17)9-3-1-2-4-12(9)18-16/h1-7H	NBFFOCQKEJRAPM-UHFFFAOYSA-N	296.173	C1=CC=C2C(=C1)C(=O)N(S2)C3=C(C=C(C=C3)Cl)Cl				lincs	LSM-3187;	;formula	C13H7Cl2NOS
chebi:71976				surfactin A		3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-25-(8-methylnonyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid	1008.29150	InChI=1S/C51H89N7O13/c1-28(2)18-16-14-13-15-17-19-34-26-41(59)52-35(20-21-42(60)61)45(64)53-36(22-29(3)4)46(65)55-38(24-31(7)8)49(68)58-44(33(11)12)50(69)56-39(27-43(62)63)48(67)54-37(23-30(5)6)47(66)57-40(25-32(9)10)51(70)71-34/h28-40,44H,13-27H2,1-12H3,(H,52,59)(H,53,64)(H,54,67)(H,55,65)(H,56,69)(H,57,66)(H,58,68)(H,60,61)(H,62,63)/t34-,35+,36+,37-,38-,39+,40+,44+/m1/s1	C51H89N7O13	[H][C@@]1(CCCCCCCC(C)C)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1	PBEDWPIWZYHNPL-RHKAOURMSA-N		chebi:35213	chebi:63944	chebi:25061		pmid	20134245;	;formula	C51H89N7O13
chebi:110301				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		IYABYMCTXJKIHR-NUEVYEGOSA-N	InChI=1S/C25H30N2O7/c1-31-14-24(30)27-16-7-8-21-18(9-16)19-10-17(33-22(13-28)25(19)34-21)11-23(29)26-12-15-5-3-4-6-20(15)32-2/h3-9,17,19,22,25,28H,10-14H2,1-2H3,(H,26,29)(H,27,30)/t17-,19-,22-,25+/m1/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=C4OC	470.516	C25H30N2O7				lincs	LSM-21750;	;formula	C25H30N2O7
chebi:83106				bixafen		N-(3,4-dichloro-5-fluorobiphenyl-2-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide	bixafene	InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27)	LDLMOOXUCMHBMZ-UHFFFAOYSA-N	N-(3',4'-dichloro-5-fluoro[1,1'-biphenyl]-2-yl)-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide	414.20900	N-(3',4'-dichloro-5-fluorobiphenyl-2-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide	N-(3',4'-dichloro-5-fluorobiphenyl-2-yl)-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide	Cn1cc(C(=O)Nc2ccc(F)cc2-c2ccc(Cl)c(Cl)c2)c(n1)C(F)F	C18H12Cl2F3N3O		chebi:23697		pesticides	bixafen;	;formula	C18H12Cl2F3N3O;	;cas	581809-46-3;	;patent	EP2039771	WO2011073103	WO2012020777	US2010324101	WO2010136139	EP2255626	EP2071953;	;pmid	22999200	25146353	25796526	27141753;	;reaxys	11332859
chebi:97026				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO	PBQVTRJHSYIUGU-DXIQSLLYSA-N	InChI=1S/C23H35N5O5S/c1-17-7-9-21(10-8-17)34(31,32)26(4)14-22-18(2)13-27(19(3)15-29)23(30)6-5-11-28-20(16-33-22)12-24-25-28/h7-10,12,18-19,22,29H,5-6,11,13-16H2,1-4H3/t18-,19+,22+/m1/s1	C23H35N5O5S	493.621		chebi:24995		lincs	LSM-8405;	;formula	C23H35N5O5S
chebi:48713				2-(2,2,3-trimethylcyclopent-3-enyl)acrylaldehyde		JCZADWGNQITWFH-UHFFFAOYSA-N	2-(2,2,3-trimethylcyclopent-3-en-1-yl)prop-2-enal	164.24414	[H]C(=O)C(=C)C1CC=C(C)C1(C)C	methylencamphoraldehyde	C11H16O	InChI=1S/C11H16O/c1-8(7-12)10-6-5-9(2)11(10,3)4/h5,7,10H,1,6H2,2-4H3		chebi:51688		patent	EP1849759;	;formula	C11H16O
chebi:30048				dioxidovanadium(1+)		O2V	InChI=1S/2O.V/q;;+1	dioxidovanadium(1+)	[VO2](+)	O=[V+]=O	82.94030	UAZIGFGVBWJXOL-UHFFFAOYSA-N	VO2(+)				gmelin	1172;	;formula	O2V
chebi:6006				isoetin		InChI=1S/C15H10O7/c16-6-1-11(20)15-12(21)5-13(22-14(15)2-6)7-3-9(18)10(19)4-8(7)17/h1-5,16-20H	302.23570	5,7,2',4',5'-Pentahydroxyflavone	DSNIERNBMAVNJI-UHFFFAOYSA-N	5,7-dihydroxy-2-(2,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one	C15H10O7	Oc1cc(O)c2c(c1)oc(cc2=O)-c1cc(O)c(O)cc1O				kegg	C10079;	;formula	C15H10O7;	;cas	1621-84-7;	;pmid	18720865	19624011;	;knapsack	C00001054;	;reaxys	1264274
chebi:91859				acetic acid [(1S)-1-hydroxy-1,10a,12a-trimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydrochrysen-2-yl] ester		374.515	UQVKMBXGBQPSIA-BODHGXFRSA-N	C23H34O4	CC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C3CCC2([C@]1(C)O)C)C	InChI=1S/C23H34O4/c1-14(24)27-20-8-7-19-17-6-5-15-13-16(25)9-11-21(15,2)18(17)10-12-22(19,3)23(20,4)26/h13,17-20,26H,5-12H2,1-4H3/t17?,18?,19?,20?,21?,22?,23-/m1/s1		chebi:48953		lincs	LSM-1783;	;formula	C23H34O4
chebi:9637				torasemide		C16H20N4O3S	torasemida	Torsemide	348.42000	torasemide	InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)	CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(C)c1	Demadex	N-(isopropylcarbamoyl)-4-[(3-methylphenyl)amino]pyridine-3-sulfonamide	N-(((1-Methylethyl)amino)carbonyl)-4-((3-methylphenyl)amino)-3-pyridinesulfonamide	torasemidum	NGBFQHCMQULJNZ-UHFFFAOYSA-N	1-Isopropyl-3-((4-m-toluidino-3-pyridyl)sulfonyl)urea	Luprac	N-[(propan-2-yl)carbamoyl]-4-[(3-methylphenyl)amino]pyridine-3-sulfonamide		chebi:76983		wikipedia	Torasemide;	;lincs	LSM-2662;	;kegg	D00382;	;hmdb	HMDB14359;	;formula	C16H20N4O3S;	;cas	56211-40-6;	;drugbank	DB00214;	;pmid	23837587	24554915	24040049	21906812	22407343	22030290	23237447	23877845	24243991	21391491	23792294	24367917	23013124	24432564	22364690;	;reaxys	498515
chebi:62276				alpha-L-fucosyl-(1->3)-N-acetyl-beta-D-glucosamine		2-(acetylamino)-2-deoxy-3-O-(alpha-L-fucopyranosyl)-beta-D-glucopyranose	alpha-L-Fuc-(1-3)-beta-D-GlcNAc	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	2-(acetylamino)-2-deoxy-3-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-glucopyranose	2-acetamido-2-deoxy-3-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-glucopyranose	2-acetamido-2-deoxy-3-O-(alpha-L-fucopyranosyl)-beta-D-glucopyranose	alpha-L-Fuc-(1->3)-beta-D-GlcNAc	TUXVLTYUDHJDAL-QLAGSXOSSA-N	367.34900	alpha-L-Fucp-(1->3)-beta-D-GlcpNAc	InChI=1S/C14H25NO10/c1-4-8(18)10(20)11(21)14(23-4)25-12-7(15-5(2)17)13(22)24-6(3-16)9(12)19/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8+,9+,10+,11-,12+,13+,14-/m0/s1	C14H25NO10	Fuca1-3GlcNAcb	alpha-L-fucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose				cas	285996-67-0;	;pmid	15848768	19443021	25568069;	;formula	C14H25NO10
chebi:83494				6:2 fluorotelomer unsaturated carboxylic acid		OC(=O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	C8H2F12O2	3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enoic acid	358.08110	BKOBFLVYTXYFQZ-UHFFFAOYSA-N	InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)		chebi:79020		pmid	23229192;	;formula	C8H2F12O2;	;reaxys	2172389
chebi:70296				Yungensin C		2-{[5,7-dihydroxy-2-methyl-2-(4-methyl-3-pentenyl)-8-butanoyl-6-chromenyl]methyl}-3,5-dihydroxy-4-methyl-4-(3,7-dimethyl-2,6-octadienyl)-6-acetyl-2,5-cyclohexadien-1-one	UKQRDKMWMFEWPI-KOEQRZSOSA-N	660.83610	C40H52O8	InChI=1S/C40H52O8/c1-10-13-30(42)32-34(44)28(33(43)27-18-20-39(8,48-36(27)32)19-12-15-24(4)5)22-29-35(45)31(26(7)41)38(47)40(9,37(29)46)21-17-25(6)16-11-14-23(2)3/h14-15,17-18,20,43-44,46-47H,10-13,16,19,21-22H2,1-9H3/b25-17+	CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C\\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c(O)c2C=CC(C)(CCC=C(C)C)Oc12		chebi:22951		pmid	21043474;	;formula	C40H52O8
chebi:128040				[(8R,9S,10S)-9-(4-bromophenyl)-6-(2-pyridinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		HJWSQNVGAXLPTC-HBMCJLEFSA-N	C21H26BrN3O	416.355	C1CCN2[C@@H](CN(C1)CC3=CC=CC=N3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)Br	InChI=1S/C21H26BrN3O/c22-17-8-6-16(7-9-17)21-19-14-24(13-18-5-1-2-10-23-18)11-3-4-12-25(19)20(21)15-26/h1-2,5-10,19-21,26H,3-4,11-15H2/t19-,20+,21-/m0/s1				lincs	LSM-39596;	;formula	C21H26BrN3O
chebi:18100		chebi:14625	chebi:25428	chebi:7019		multi-methyl-branched fatty acyl-CoA		multi-methyl-branched fatty acyl-CoAs	multi-methyl-branched fatty acyl-coenzyme As	multi-methyl-branched fatty acyl-coenzyme A	C23H37N7O17P3SR(C2H4)n	Multi-methyl-branched acyl-CoA		chebi:25271		kegg	C04013;	;pmid	3880746;	;formula	C23H37N7O17P3SR(C2H4)n
chebi:44551				2-deoxy-alpha-D-ribofuranose 5-phosphate		C5H11O7P	InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1	2-DEOXY-5-PHOSPHONO-RIBOSE	[H]O[C@@]1([H])O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]([H])(O[H])C1([H])[H]	KKZFLSZAWCYPOC-LMVFSUKVSA-N	2-deoxy-5-O-phosphono-alpha-D-erythro-pentofuranose	214.11040		chebi:55513		pdbechem	ORP;	;formula	C5H11O7P
chebi:52970				ubiquinol-6		2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5,6-dimethoxy-3-methylbenzene-1,4-diol	InChI=1S/C39H60O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26,40-41H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+	592.89130	DYOSCPIQEYRQEO-LPHQIWJTSA-N	ubiquinol-6	COc1c(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c(O)c1OC	C39H60O4		chebi:17976		beilstein	2494092;	;formula	C39H60O4
chebi:105486				4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylic acid [2-(4-acetylanilino)-2-oxoethyl] ester		InChI=1S/C29H24N2O4S/c1-18(32)19-11-13-21(14-12-19)30-26(33)17-35-29(34)27-23-8-2-3-10-25(23)31-28-20(6-4-9-24(27)28)16-22-7-5-15-36-22/h2-3,5,7-8,10-16H,4,6,9,17H2,1H3,(H,30,33)	VJGDROGPTBOECG-UHFFFAOYSA-N	CC(=O)C1=CC=C(C=C1)NC(=O)COC(=O)C2=C3CCCC(=CC4=CC=CS4)C3=NC5=CC=CC=C52	496.579	C29H24N2O4S				lincs	LSM-16849;	;formula	C29H24N2O4S
chebi:100077				LSM-11456		535.676	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OCC(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO	QLIZXZIZGKFZES-BERHBOFZSA-N	C31H41N3O5	InChI=1S/C31H41N3O5/c1-20(2)18-39-31(37)32(5)16-27-21(3)15-34(22(4)17-35)30(36)29-28(24-12-8-7-11-23(24)19-38-27)25-13-9-10-14-26(25)33(29)6/h7-14,20-22,27,35H,15-19H2,1-6H3/t21-,22-,27-/m0/s1		chebi:46867		lincs	LSM-11456;	;formula	C31H41N3O5
chebi:67349				rel-6'-O-cinnamoyl-8-O-(6'-O-cinnamoylglucopyranosyl)mussaenosidic acid		GFPVMLGOXDZRCV-QAQKAEDJSA-N	C40H46O17	[H][C@]1(O[C@H](COC(=O)\\C=C\\c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(O)=O)[C@]2([H])CC[C@](C)(O[C@@H]3O[C@H](COC(=O)\\C=C\\c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)[C@]12[H]	(1S,4aS,7S,7aS)-7-Methyl-1,7-bis({6-O-[(2E)-3-phenyl-2-propenoyl]-beta-D-glucopyranosyl}oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid	InChI=1S/C40H46O17/c1-40(57-39-35(48)33(46)31(44)26(55-39)20-52-28(42)15-13-22-10-6-3-7-11-22)17-16-23-24(36(49)50)18-53-37(29(23)40)56-38-34(47)32(45)30(43)25(54-38)19-51-27(41)14-12-21-8-4-2-5-9-21/h2-15,18,23,25-26,29-35,37-39,43-48H,16-17,19-20H2,1H3,(H,49,50)/b14-12+,15-13+/t23-,25+,26+,29-,30+,31+,32-,33-,34+,35+,37-,38-,39-,40-/m0/s1	798.78300				pmid	21506603;	;formula	C40H46O17
chebi:91108				SB 431542		SB-431542	C22H16N4O3	InChI=1S/C22H16N4O3/c23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17/h1-11H,12H2,(H2,23,27)(H,25,26)	4-[4-(2H-1,3-benzodioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]benzamide	4-(4-(1,3-Benzodioxole-5-yl)-5-(2-pyridyl)-1H-imidazole-2-yl)benzamide	FHYUGAJXYORMHI-UHFFFAOYSA-N	384.388	SB431542	C(=O)(C1=CC=C(C=C1)C2=NC(=C(N2)C=3N=CC=CC3)C4=CC=5OCOC5C=C4)N		chebi:22702		wikipedia	SB-431542;	;lincs	LSM-3498;	;formula	C22H16N4O3;	;cas	301836-41-9;	;pmid	26798350	26647384	26820382;	;reaxys	9086247
chebi:122051				2-[(4-methylphenyl)sulfonylamino]acetic acid [2-(5-bromo-2-thiophenyl)-2-oxoethyl] ester		432.312	CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)OCC(=O)C2=CC=C(S2)Br	C15H14BrNO5S2	InChI=1S/C15H14BrNO5S2/c1-10-2-4-11(5-3-10)24(20,21)17-8-15(19)22-9-12(18)13-6-7-14(16)23-13/h2-7,17H,8-9H2,1H3	NHCGYYGTUSDBLJ-UHFFFAOYSA-N		chebi:46874		lincs	LSM-33494;	;formula	C15H14BrNO5S2
chebi:35889				ethylphosphine		InChI=1S/C2H7P/c1-2-3/h2-3H2,1H3	JLHMVTORNNQCRM-UHFFFAOYSA-N	ethylphosphane	Ethylphosphin	62.05070	CCP	EtPH2	C2H7P				cas	593-68-0;	;beilstein	1730750;	;gmelin	49122;	;formula	C2H7P
chebi:119255				LSM-30704		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N2C)[C@H](C)CO	C33H36FN3O4	RTAWYMNQWKWMFE-QLVXXPONSA-N	557.656	InChI=1S/C33H36FN3O4/c1-21-17-37(22(2)19-38)33(40)31-30(27-11-7-8-12-28(27)36(31)4)26-10-6-5-9-24(26)20-41-29(21)18-35(3)32(39)23-13-15-25(34)16-14-23/h5-16,21-22,29,38H,17-20H2,1-4H3/t21-,22-,29+/m1/s1		chebi:46867		lincs	LSM-30704;	;formula	C33H36FN3O4
chebi:80631				Morphine-3-glucuronide		C23H27NO9	InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,22+,23-/m0/s1	CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	WAEXKFONHRHFBZ-ZXDZBKESSA-N	461.46180				cas	20290-09-9;	;kegg	C16643;	;formula	C23H27NO9
chebi:98889				N-[(2S,3R,6S)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-pyridinecarboxamide		UGRHUCUWEJLITN-BZUAXINKSA-N	InChI=1S/C18H23N3O4/c22-11-16-15(21-18(24)13-5-7-19-8-6-13)4-3-14(25-16)9-17(23)20-10-12-1-2-12/h3-8,12,14-16,22H,1-2,9-11H2,(H,20,23)(H,21,24)/t14-,15-,16-/m1/s1	345.394	C18H23N3O4	C1CC1CNC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CC=NC=C3		chebi:25529		lincs	LSM-10268;	;formula	C18H23N3O4
chebi:128135				LSM-39690		QSJJIXXWPSYZRO-APMMZXSISA-N	InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-11-16(12-24)5-7-19(18)30-10-9-17-6-8-20(29-4)21(31-17)14-26(3)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17+,20-,21+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C	C23H31N3O5	429.510		chebi:24995		lincs	LSM-39690;	;formula	C23H31N3O5
chebi:72799				HEPE		C20H30O3	hydroxyicosapentaenoic acid	hydroxyeicosapentaenoic acids	hydroxyeicosapentaenoic acid	318.45040	hydroxyicosapentaenoic acids		chebi:15904	chebi:53339	chebi:24654	chebi:26208		formula	C20H30O3
chebi:95963				N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		NJKSHKHIQBEBBM-IWHLBADBSA-N	585.714	C30H39N3O7S	InChI=1S/C30H39N3O7S/c1-22-18-33(23(2)21-34)41(36,37)29-12-9-25(6-5-24-7-10-26(38-4)11-8-24)17-27(29)40-28(22)19-31(3)30(35)20-32-13-15-39-16-14-32/h7-12,17,22-23,28,34H,13-16,18-21H2,1-4H3/t22-,23+,28+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)CN4CCOCC4)[C@@H](C)CO				lincs	LSM-7342;	;formula	C30H39N3O7S
chebi:9533				thiamine(1+) monophosphate		Thiamine phosphate	HZSAJDVWZRBGIF-UHFFFAOYSA-O	Thiamine monophosphate	InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1	Thiamin phosphate	Cc1ncc(C[n+]2csc(CCOP(O)(O)=O)c2C)c(N)n1	Thiamin monophosphate	345.33564	C12H18N4O4PS	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium	TMP				wikipedia	Thiamine_monophosphate;	;beilstein	3916670;	;pdbechem	TPS;	;kegg	C01081;	;gmelin	1063443;	;formula	C12H18N4O4PS;	;agr	IND44724844;	;pmid	11997266	12111441	24583237;	;knapsack	C00019628;	;reaxys	3916670
chebi:80854				Neogitogenin		C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@H](C)CO1	InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22+,23-,24-,25-,26-,27+/m0/s1	C27H44O4	432.63590	FWCXELAAYFYCSR-HJXRQQMRSA-N				kegg	C17003;	;formula	C27H44O4
chebi:85019				1-[(1Z,11Z)-octadecadienyl]-2-palmitoyl-sn-glycero-3-phosphoethanolamine		InChI=1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h13,15,31,34,38H,3-12,14,16-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b15-13-,34-31-/t38-/m1/s1	PE(P-18:1(11Z)/16:0)	701.99700	(7Z,17Z,21R)-27-amino-24-hydroxy-24-oxido-19,23,25-trioxa-24lambda(5)-phosphaheptacosa-7,17-dien-21-yl hexadecanoate	1-(1-Enyl-vaccenoyl)-2-palmitoyl-sn-glycero-3-phosphoethanolamine	MYXWLPFBAVVSPF-NHGOJEJISA-N	C39H76NO7P	CCCCCCCCCCCCCCCC(=O)O[C@H](CO\\C=C/CCCCCCCC\\C=C/CCCCCC)COP(O)(=O)OCCN		chebi:17476		hmdb	HMDB11404;	;formula	C39H76NO7P
chebi:110060				1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		456.539	C23H32N6O4	LAMQXQQGALMYJX-RZQQEMMASA-N	InChI=1S/C23H32N6O4/c1-14(2)27-23(32)28(5)11-20-15(3)10-29(16(4)12-30)22(31)19-6-17(9-26-21(19)33-20)18-7-24-13-25-8-18/h6-9,13-16,20,30H,10-12H2,1-5H3,(H,27,32)/t15-,16+,20+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO		chebi:35618		lincs	LSM-21487;	;formula	C23H32N6O4
chebi:108246				N-(4-fluorophenyl)-2-[4-[oxo(1-piperidinyl)methyl]-1-piperazinyl]acetamide		InChI=1S/C18H25FN4O2/c19-15-4-6-16(7-5-15)20-17(24)14-21-10-12-23(13-11-21)18(25)22-8-2-1-3-9-22/h4-7H,1-3,8-14H2,(H,20,24)	C1CCN(CC1)C(=O)N2CCN(CC2)CC(=O)NC3=CC=C(C=C3)F	AKKHSCHUDQWGTF-UHFFFAOYSA-N	348.416	C18H25FN4O2		chebi:22475		lincs	LSM-19623;	;formula	C18H25FN4O2
chebi:88901				TG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso3]		C57H100O6	Tracylglycerol(18:1/18:1/18:3)	Tracylglycerol(54:5)	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O	Tracylglycerol(18:1n9/18:1n9/18:3n3)	TG(54:5)	TG(18:1n9/18:1n9/18:3n3)	(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	TAG(54:5)	1-Oleoyl-2-oleoyl-3-a-linolenoyl-glycerol	TG(18:1w9/18:1w9/18:3w3)	TAG(18:1n9/18:1n9/18:3n3)	InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-30,54H,4-6,8-9,11-15,17-18,20-24,31-53H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,30-27-/t54-/m0/s1	881.402	Tracylglycerol(18:1w9/18:1w9/18:3w3)	Triacylglycerol	1-Oleoyl-2-oleoyl-3-alpha-linolenoyl-glycerol	TAG(18:1w9/18:1w9/18:3w3)	TG(18:1/18:1/18:3)	OEJXMJPFOHYSIU-GRLFFVHSSA-N	TAG(18:1/18:1/18:3)	Triglyceride		chebi:17855		hmdb	HMDB10460;	;pmid	20671299;	;formula	C57H100O6
chebi:103328				LSM-14672		CCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C=CC)[C@H]2N1CC4=CC=CC=C4Cl)CO	FRGNTWRPDAOXEK-RPHTVSPISA-N	441.951	InChI=1S/C24H28ClN3O3/c1-3-7-15-10-11-20-21-17(13-27(20)24(15)31)18(14-29)22(23(30)26-4-2)28(21)12-16-8-5-6-9-19(16)25/h3,5-11,17-18,21-22,29H,4,12-14H2,1-2H3,(H,26,30)/t17-,18-,21+,22-/m1/s1	C24H28ClN3O3		chebi:22475		lincs	LSM-14672;	;formula	C24H28ClN3O3
chebi:72414				lysophosphatidylserine 22:0(1-)		Lyso-PS(22:0)	580.7143	lysophosphatidylserine(22:0)	LPS 22:0	LPS(22:0)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	C28H55NO9P		chebi:68497		formula	C28H55NO9P
chebi:52869				magnesium green(5-)		[O-]C(=O)COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O	UMJJHLJWFYINGG-UHFFFAOYSA-I	InChI=1S/C33H22Cl2N2O13/c34-20-7-18-25(9-23(20)38)49-26-10-24(39)21(35)8-19(26)33(18)17-3-1-14(5-16(17)32(47)50-33)31(46)36-15-2-4-22(27(6-15)48-13-30(44)45)37(11-28(40)41)12-29(42)43/h1-10,38-39H,11-13H2,(H,36,46)(H,40,41)(H,42,43)(H,44,45)/p-5	720.40000	C33H17Cl2N2O13	magnesium green anion	2,2'-{[2-(carboxylatomethoxy)-4-{[(2',7'-dichloro-3',6'-dioxido-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbonyl]amino}phenyl]imino}diacetate		chebi:35753		formula	C33H17Cl2N2O13
chebi:70884				N-heptadecanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		InChI=1S/C39H81N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-38(43)40-36(34-48-49(45,46)47-33-32-41(4,5)6)39(44)37(42)30-27-24-21-19-18-20-23-26-29-35(2)3/h35-37,39,42,44H,7-34H2,1-6H3,(H-,40,43,45,46)/t36-,37+,39-/m0/s1	CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	721.04340	JJPHEMBYRSTKCE-UIJXAYEMSA-N	C39H81N2O7P		chebi:70776		formula	C39H81N2O7P
chebi:100				(-)-medicarpin		C16H14O4	InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1	medicarpin	[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1cc(OC)ccc21	270.27996	(-)-medicarpin	NSRJSISNDPOJOP-BBRMVZONSA-N	(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol	(-)-Medicarpin		chebi:16114		cas	32383-76-9;	;beilstein	1257009;	;kegg	C10503;	;knapsack	C00002547;	;formula	C16H14O4
chebi:28688		chebi:26165	chebi:8276		podecdysone B		C27H42O6	AEFMTBQZWMUASH-IILZZRPCSA-N	[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)C1=C(CC2=O)C2=CC[C@]([H])([C@@](C)(O)[C@H](O)CCC(C)(C)O)[C@@]2(C)CC1	(22R)-2beta,3beta,20,22,25-pentahydroxy-5beta-cholesta-8,14-dien-6-one	462.61878	InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,18,20-23,29-33H,7-14H2,1-5H3/t18-,20+,21-,22-,23+,25-,26+,27+/m0/s1	Podecdysone B		chebi:36883	chebi:36836		cas	22612-27-7;	;kegg	C08832;	;formula	C27H42O6;	;beilstein	6544369;	;reaxys	6544369;	;knapsack	C00003664
chebi:16658		chebi:24049	chebi:5083	chebi:14267		flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-glycoside]s		flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-glycoside]	527.45360	C26H23O12R5	OCC1O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)C(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O	Flavonol 3-O-[D-xylosyl-(1->2)-beta-D-glycoside]	Flavonol 3-[beta-D-xylosyl-(1->2)-beta-D-glycoside]	Flavonol 3-O-D-xylosylglycoside				kegg	C04069;	;formula	C26H23O12R5
chebi:127581				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		JVQYZDSRPVTFBX-VCEFOFBQSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)CC5=CC6=C(C=C5)OCO6)[C@H](C)CO	InChI=1S/C35H40N4O6/c1-22-16-39(23(2)20-40)35(42)28-15-26(36-34(41)14-25-18-38(4)29-8-6-5-7-27(25)29)10-12-30(28)45-33(22)19-37(3)17-24-9-11-31-32(13-24)44-21-43-31/h5-13,15,18,22-23,33,40H,14,16-17,19-21H2,1-4H3,(H,36,41)/t22-,23+,33+/m0/s1	612.717	C35H40N4O6				lincs	LSM-39138;	;formula	C35H40N4O6
chebi:84023				9(10)-EpOME(1-)		295.43750	C18H31O3	9,10-epoxy-C18:1(n-6)(1-)	9,10-epoxy-(12Z)-octadecenoate	InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/p-1/b10-7-	8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoate	CCCCC\\C=C/CC1OC1CCCCCCCC([O-])=O	FBUKMFOXMZRGRB-YFHOEESVSA-M		chebi:133586	chebi:57560	chebi:82680		formula	C18H31O3
chebi:78638				fatty alcohol 24:1		C24H48O	352.6373	O[*]	Fatty alcohol 24:1	tetracosen-1-ol		chebi:24026		formula	C24H48O
chebi:112119				1-[(4S,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		AWYPCRXSVTZAPT-SPEDKVCISA-N	InChI=1S/C25H41N5O5/c1-16(2)26-25(33)27-19-9-10-21-20(11-19)24(32)29(7)13-22(34-8)17(3)12-30(18(4)15-35-21)23(31)14-28(5)6/h9-11,16-18,22H,12-15H2,1-8H3,(H2,26,27,33)/t17-,18-,22-/m0/s1	C25H41N5O5	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	491.625		chebi:24995		lincs	LSM-23531;	;formula	C25H41N5O5
chebi:30426				bismuth pentafluoride		303.97240	pentafluoridobismuth	bismuth pentafluoride	Bismuth fluoride	BAHXPLXDFQOVHO-UHFFFAOYSA-I	InChI=1S/Bi.5FH/h;5*1H/q+5;;;;;/p-5	[BiF5]	BiF5	pentafluoro-lambda(5)-bismuthane	bismuth(V) fluoride	F[Bi](F)(F)(F)F				cas	7787-62-4;	;gmelin	2681	305662;	;formula	BiF5;	;molbase	962
chebi:90014				Isolimonene		C=C(C)[C@]1(C=C[C@](C)(CC1)[H])[H]	(3R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-1-ene	TWCNAXRPQBLSNO-UWVGGRQHSA-N	136.234	C10H16	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9-10H,1,5,7H2,2-3H3/t9-,10-/m0/s1				hmdb	HMDB61793;	;pmid	19329138	24421258;	;formula	C10H16
chebi:45407				[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate		[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen (S)-hex-5-en-1-ylphosphonate	C12H23O5P	InChI=1S/C12H23O5P/c1-4-5-6-7-8-18(13,14)16-10-11-9-15-12(2,3)17-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)/t11-/m0/s1	[H]O[P@](=O)(OC([H])([H])[C@@]1([H])OC(OC1([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])[H]	[(4R)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HEX-5-ENYLPHOSPHONATE	BUTLRPVAJSANIT-NSHDSACASA-N	278.28178				pdbechem	RIL;	;formula	C12H23O5P
chebi:113254				N,2-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-furancarboxamide		CC1=C(C=CO1)C(=O)N(C)CC2=NC(=NO2)C3=CC=CC=C3	InChI=1S/C16H15N3O3/c1-11-13(8-9-21-11)16(20)19(2)10-14-17-15(18-22-14)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3	C16H15N3O3	HREZQUJFLIDAIK-UHFFFAOYSA-N	297.309				lincs	LSM-24665;	;formula	C16H15N3O3
chebi:88104				12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid		12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid	390.557	3-oxodeoxycholic acid	C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(CC(C1)=O)[H])[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C	WMUMZOAFCDOTRW-OVEHVULHSA-N	12alpha-hydroxy-3-keto-5beta-cholan-24-oic acid	3-dehydrodeoxycholic acid	C24H38O4	12alpha-Hydroxy-3-oxo-5beta-cholanoic acid	InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,21+,23+,24-/m1/s1	(5beta,12alpha)-12-hydroxy-3-oxocholan-24-oic acid		chebi:47788	chebi:3098		cas	4185-01-7;	;reaxys	3165216;	;formula	C24H38O4;	;pmid	26192599
chebi:91029				ethyl 4-chloro-2-(methylsulfanyl)hexahydropyrimidine-5-carboxylate		ethyl 4-chloro-2-(methylthio)hexahydropyrimidine-5-carboxylate	ethyl 4-chloro-2-(methylsulfanyl)hexahydropyrimidine-5-carboxylate	238.736	ClC1NC(NCC1C(=O)OCC)SC	InChI=1S/C8H15ClN2O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h5-6,8,10-11H,3-4H2,1-2H3	C8H15ClN2O2S	FYMQTZHJHCECFW-UHFFFAOYSA-N	EBD2839740		chebi:35412	chebi:46668	chebi:22327	chebi:48451		formula	C8H15ClN2O2S
chebi:46116		chebi:9558		thiolactomycin		(5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one	THIOLACTOMYCIN	210.29366	Thiolactomycin	C11H14O2S				cas	82079-32-1;	;pdbechem	TLM;	;kegg	C11165;	;knapsack	C00018418;	;formula	C11H14O2S
chebi:64170				beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp		UQBIAGWOJDEOMN-QGVHWXALSA-N	beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose	C18H32O16	beta-D-Man-(1->2)-beta-D-Man-(1->2)-alpha-D-Man	beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-alpha-D-mannose	InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17+,18+/m1/s1	504.43710	OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	Manbeta1->2Manbeta1->2Manalpha				pmid	24601638	18788729	22326546;	;formula	C18H32O16;	;reaxys	19194456
chebi:86743				lignin cw compound-205		InChI=1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3	CC(=O)OCC1=CC=C(C=C1)OC	HFNGYHHRRMSKEU-UHFFFAOYSA-N	180.07864424399997	C10H12O3		chebi:33308		formula	C10H12O3
chebi:44423		chebi:44420	chebi:5816		hydroxyurea		76.05474	N-hydroxyurea	hidroxicarbamida	Hydroxycarbamid	N-carbamoylhydroxylamine	Hydroxyharnstoff	carbamohydroximic acid	hydroxycarbamide	carbamyl hydroxamate	carbamohydroxamic acid	VSNHCAURESNICA-UHFFFAOYSA-N	Hydroxyurea	hydroxycarbamidum	CH4N2O2	carbamoyl oxime	hydrea	NC(=O)NO	Hydroxycarbamide	InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)	hydroxyurea	N-HYDROXYUREA	oxyurea				wikipedia	Hydroxyurea;	;pdbechem	NHY;	;kegg	D00341	C07044;	;formula	CH4N2O2	76.05474;	;cas	127-07-1;	;patent	US2705727;	;metacyc	HYDROXY-UREA;	;reaxys	1741548;	;beilstein	1741548;	;hmdb	HMDB15140;	;gmelin	130423;	;drugbank	DB01005;	;pmid	23696560	23643402	16356682	14988684	11365149	23318979	15994344	11298103	15772364	9271088	11285159	11364534	11391710	22983419	12107454
chebi:104156				1,4-dihydroxyquinoxaline-2,3-dione		C8H6N2O4	UOOBPWKQJFEXQO-UHFFFAOYSA-N	C1=CC=C2C(=C1)N(C(=O)C(=O)N2O)O	194.145	InChI=1S/C8H6N2O4/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4,13-14H				lincs	LSM-15515;	;formula	C8H6N2O4
chebi:107010				1-cyclohexyl-3-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C35H53N5O5	623.827	InChI=1S/C35H53N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,41H,5-12,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26-,27-,33-/m1/s1	NGSMHOKAGHIENU-BXWHCVCYSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-18364;	;formula	C35H53N5O5
chebi:40477				L-arginine amide(1+)		amino{[(4S)-4,5-diamino-5-oxopentyl]amino}methaniminium	174.22410	N[C@@H](CCCNC(N)=[NH2+])C(N)=O	ULEBESPCVWBNIF-BYPYZUCNSA-O	InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/m0/s1	C6H16N5O		chebi:60251		pdbechem	AAR;	;formula	C6H16N5O
chebi:6980				monocrotaline		[H][C@]12CCN3CC=C(COC(=O)[C@](C)(O)[C@](C)(O)[C@@H](C)C(=O)O1)[C@]23[H]	C16H23NO6	325.35696	QVCMHGGNRFRMAD-XFGHUUIASA-N	(3R,4R,5R,13aR,13bR)-4,5-dihydroxy-3,4,5-trimethyl-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione	InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1	Testosterone oenanthate	(13-alpha,14-alpha)-14,19-Dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione	Monocrotaline	Retronecine cyclic 2,3-dihydroxy-2,3,4-trimethylglutarate				cas	315-22-0;	;lincs	LSM-6637;	;kegg	C10350;	;knapsack	C00002101;	;formula	C16H23NO6
chebi:8067				phenmetrazine		OOBHFESNSZDWIU-UHFFFAOYSA-N	C11H15NO	3-methyl-2-phenylmorpholine	177.24290	InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3	2-Phenyl-3-Methylmorpholine	CC1NCCOC1c1ccccc1				wikipedia	Phenmetrazine;	;kegg	C07432;	;hmdb	HMDB14968;	;formula	C11H15NO;	;cas	134-49-6;	;drugbank	DB00830;	;pmid	5356063	23211394	4125018	14196928;	;reaxys	140490
chebi:113106				LSM-24516		CC1=C2COC(CC2=C3C4=C(C(=O)N(C(=N4)NCCN)C5=CC(=CC=C5)Cl)SC3=N1)(C)C	InChI=1S/C23H24ClN5O2S/c1-12-16-11-31-23(2,3)10-15(16)17-18-19(32-20(17)27-12)21(30)29(22(28-18)26-8-7-25)14-6-4-5-13(24)9-14/h4-6,9H,7-8,10-11,25H2,1-3H3,(H,26,28)	KCAANTLEXQECNW-UHFFFAOYSA-N	C23H24ClN5O2S	469.989				lincs	LSM-24516;	;formula	C23H24ClN5O2S
chebi:73082				O-arachidonoylcarnitine		RBFQHRALHSUPIA-SNPVRQPZSA-N	C27H45NO4	InChI=1S/C27H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h9-10,12-13,15-16,18-19,25H,5-8,11,14,17,20-24H2,1-4H3/b10-9-,13-12-,16-15-,19-18-	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-4-(trimethylazaniumyl)butanoate	3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-4-(trimethylammonio)butanoate	447.65050		chebi:33308	chebi:17387		pmid	23315938;	;formula	C27H45NO4
chebi:117526				2-[(1S,3S,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		InChI=1S/C23H27ClN2O4/c1-26(2)16-7-8-20-18(9-16)19-10-17(29-21(13-27)23(19)30-20)11-22(28)25-12-14-3-5-15(24)6-4-14/h3-9,17,19,21,23,27H,10-13H2,1-2H3,(H,25,28)/t17-,19+,21-,23-/m0/s1	430.925	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl	C23H27ClN2O4	MOQWXNTXFGVTQQ-FTJYFCJYSA-N				lincs	LSM-28975;	;formula	C23H27ClN2O4
chebi:72438				phosphatidylcholine 44:2-2OH		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	GPCho(44:2-2OH)	PC 44:2-2OH	C52H100NO10P	phosphatidylcholine(44:2-2OH)	PC(44:2-2OH)		chebi:57643		formula	C52H100NO10P
chebi:36006				icosapentaenoic acid		icosapentaenoic acid	eicosapentaenoic acid	C20:5	20:5	C20H30O2	eicosapentaenoic acids	icosapentaenoic acids		chebi:26208	chebi:59202	chebi:53339	chebi:15904		formula	C20H30O2
chebi:27770		chebi:7617	chebi:25581		nonanoyl-CoA		Coenzyme A, S-nonanoate	3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(nonanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)	CoA S-nonaoate	Nonanoyl-CoA	WLDUTYVSAGSKIV-FUEUKBNZSA-N	CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C30H52N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h17-19,23-25,29,40-41H,4-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/m1/s1	Nonanoyl-coa	907.75814	Nonanoyl-coenzyme A	C30H52N7O17P3S		chebi:61907		kegg	C01942;	;hmdb	HMDB13028;	;formula	C30H52N7O17P3S;	;cas	17331-98-5;	;reaxys	8033294;	;pmid	2901416	7462191
chebi:95945				(2S)-2-[(4S,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-[2-(2-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		OBRGIGMGBKKHMR-NPPFBWRTSA-N	C23H29N3O4S	InChI=1S/C23H29N3O4S/c1-17-14-26(18(2)16-27)31(28,29)23-11-9-19(8-10-20-7-5-6-12-24-20)13-21(23)30-22(17)15-25(3)4/h5-7,9,11-13,17-18,22,27H,14-16H2,1-4H3/t17-,18-,22+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=N3)O[C@@H]1CN(C)C)[C@@H](C)CO	443.561		chebi:35618		lincs	LSM-7324;	;formula	C23H29N3O4S
chebi:124742				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		C29H36F3N5O5S	623.689	InChI=1S/C29H36F3N5O5S/c1-19-13-37(20(2)17-38)28(39)12-22-11-24(34-43(40,41)27-16-36(4)18-33-27)9-10-25(22)42-26(19)15-35(3)14-21-5-7-23(8-6-21)29(30,31)32/h5-11,16,18-20,26,34,38H,12-15,17H2,1-4H3/t19-,20-,26+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	ZUOFRGRNPVMREM-CUVVAGTFSA-N		chebi:35358		lincs	LSM-36184;	;formula	C29H36F3N5O5S
chebi:32316				zotepine		zotepine	InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3	C18H18ClNOS	2-Chloro-11-(2-(dimethylamino)ethoxy)dibenzo(b,f)thiepin	HDOZVRUNCMBHFH-UHFFFAOYSA-N	zotepina	Lodopin	zotepinum	331.86036	2-Chlor-11-(2-dimethylaminoaethoxy)-dibenzo(b,f)-thiepin	2-[(8-chlorodibenzo[b,f]thiepin-10-yl)oxy]-N,N-dimethylethanamine	CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc12	Setous				cas	26615-21-4;	;lincs	LSM-6636;	;kegg	D01321;	;formula	C18H18ClNOS;	;beilstein	1435710;	;patent	US3704245	DE1907670
chebi:68099				proceranolide		C27H34O7	WAIKPAHSFOBDTD-OLJNMEOCSA-N	InChI=1S/C27H34O7/c1-25(2)19(12-20(28)32-5)27(4)17-6-8-26(3)18(15(17)10-16(22(25)30)23(27)31)11-21(29)34-24(26)14-7-9-33-13-14/h7,9,13,16-17,19,22,24,30H,6,8,10-12H2,1-5H3/t16-,17-,19-,22+,24-,26+,27+/m0/s1	470.55470	[H][C@]12CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@]3([H])[C@](C)([C@@H](CC(=O)OC)C(C)(C)[C@@H]1O)C2=O	Methyl [(1R,2S,5R,6R,13S,14R,16S)-6-(3-furyl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0(2,11).0(5,10)]heptadec-10-en-16-yl]acetate				pmid	21428417;	;formula	C27H34O7
chebi:18381		chebi:18967	chebi:574	chebi:12125		5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide		5-Formamido-1-(5-phosphoribosyl)imidazole-4-carboxamide	InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1	5-formamido-1-(5-phosphoribosyl)imidazole-4-carboxamide	5-Formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide	5'-Phosphoribosyl-5-formamido-4-imidazolecarboxamide	1-(4-carbamoyl-5-formamido-1H-imidazol-1-yl)-1-deoxy-D-ribofuranose 5-(dihydrogen phosphate)	5'-phosphoribosyl-5-formamido-4-imidazolecarboxamide	C10H15N4O9P	ABCOOORLYAOBOZ-KQYNXXCUSA-N	366.22130	1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide	1-(5'-phosphoribosyl)-5-formamido-4-imidazolecarboxamide	FAICAR	[H]C(=O)Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(N)=O	5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide		chebi:37290		beilstein	58077;	;pdbechem	FAI;	;kegg	C04734;	;formula	C10H15N4O9P
chebi:42050				6-\{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl\}hex-5-ynoic acid		2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNYL)]BENZYL PYRIMIDINE	C19H22N4O4	InChI=1S/C19H22N4O4/c1-26-15-10-12(9-14-11-22-19(21)23-18(14)20)8-13(17(15)27-2)6-4-3-5-7-16(24)25/h8,10-11H,3,5,7,9H2,1-2H3,(H,24,25)(H4,20,21,22,23)	JAGSWKLZBKKKJP-UHFFFAOYSA-N	370.40240	COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1OC		chebi:73474	chebi:25384		pdbechem	DH3;	;formula	C19H22N4O4
chebi:93663				7-[(4-methyl-1-piperazinyl)methyl]-5-(phenylmethoxymethyl)-8-quinolinol		VYDKIYBONPPDRB-UHFFFAOYSA-N	377.480	InChI=1S/C23H27N3O2/c1-25-10-12-26(13-11-25)15-19-14-20(17-28-16-18-6-3-2-4-7-18)21-8-5-9-24-22(21)23(19)27/h2-9,14,27H,10-13,15-17H2,1H3	CN1CCN(CC1)CC2=C(C3=C(C=CC=N3)C(=C2)COCC4=CC=CC=C4)O	C23H27N3O2				lincs	LSM-4137;	;formula	C23H27N3O2
chebi:124297				1-(1,3-benzodioxol-5-yl)-3-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C32H44N4O6	InChI=1S/C32H44N4O6/c1-21-16-36(22(2)19-37)31(38)14-24-13-25(33-32(39)34-26-10-12-28-29(15-26)41-20-40-28)9-11-27(24)42-30(21)18-35(3)17-23-7-5-4-6-8-23/h9-13,15,21-23,30,37H,4-8,14,16-20H2,1-3H3,(H2,33,34,39)/t21-,22-,30-/m0/s1	580.716	RFZFPTSDEPYSRK-PWWNZBMUSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CN(C)CC5CCCCC5)[C@@H](C)CO				lincs	LSM-35739;	;formula	C32H44N4O6
chebi:19602				2-hydroxy-3-carboxybenzylidenepyruvic acid		3-carboxy-2-hydroxybenzylidenepyruvic acid	NCSHNHYNPKPIAU-SNAWJCMRSA-N	C11H8O6	3-(3-Carboxy-3-oxo-1-propenyl)-2-hydroxy-benzoic acid	OC(=O)C(=O)\\C=C\\c1cccc(C(O)=O)c1O	3-carboxy-2-hydroxybenzyalpyruvic acid	2-hydroxy-3-carboxybenzalpyruvic acid	236.17760	InChI=1S/C11H8O6/c12-8(11(16)17)5-4-6-2-1-3-7(9(6)13)10(14)15/h1-5,13H,(H,14,15)(H,16,17)/b5-4+	3-[(1E)-3-carboxy-3-oxoprop-1-en-1-yl]-2-hydroxybenzoic acid		chebi:36145		cas	162794-83-4;	;kegg	C14095;	;formula	C11H8O6
chebi:67125				2-acetyl-1-pyrroline		111.14180	InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3	APR	2-acetyl-4,5-dihydro-3H-pyrrole	2AP	C6H9NO	CC(=O)C1=NCCC1	DQBQWWSFRPLIAX-UHFFFAOYSA-N	1-(3,4-dihydro-2H-pyrrol-5-yl)ethanone		chebi:51867	chebi:23763	chebi:51516		wikipedia	2-Acetyl-1-pyrroline;	;formula	C6H9NO;	;agr	IND44456134;	;patent	US4522838;	;pmid	22404867	20497370	16356012	20800726	12428963	16771451	12517110;	;reaxys	6321339
chebi:59404				alpha-D-Abep-(1->3)-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp		Abealpha1-3Manalpha1-4Rhaalpha1-3Galalpha	alpha-D-Abe-(1->3)-alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal	C24H42O18	C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@H]1O	InChI=1S/C24H42O18/c1-6-8(27)3-9(28)22(36-6)41-20-13(30)11(5-26)39-24(17(20)34)40-18-7(2)37-23(15(32)14(18)31)42-19-12(29)10(4-25)38-21(35)16(19)33/h6-35H,3-5H2,1-2H3/t6-,7+,8-,9-,10-,11-,12+,13-,14+,15-,16-,17+,18+,19+,20+,21+,22-,23+,24-/m1/s1	KBKKKSLORYFXSB-QISORLBUSA-N	alpha-D-abequopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranose	618.57950	AMRG	3,6-dideoxy-alpha-D-xylo-hexopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-alpha-D-galactopyranose	alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-alpha-D-galactose				pmid	1378926;	;formula	C24H42O18
chebi:83905				UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioate(4-)		C35H51N7O26P2	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O	InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/p-4/t13-,14+,16+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,34+/m0/s1	1047.76050	UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-meso-diaminopimelate	QUHLBZKCGUXHGP-BHBBPGSKSA-J		chebi:58582		metacyc	UDP-AAGM-DIAMINOHEPTANEDIOATE;	;formula	C35H51N7O26P2
chebi:129566				(6S,7S,8R)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylphenyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		CC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)NC5=CC=CC=C5OC	InChI=1S/C28H29N3O4/c1-18-6-5-7-21(14-18)19-10-12-20(13-11-19)27-23-15-30(16-26(33)31(23)24(27)17-32)28(34)29-22-8-3-4-9-25(22)35-2/h3-14,23-24,27,32H,15-17H2,1-2H3,(H,29,34)/t23-,24+,27+/m1/s1	C28H29N3O4	471.549	RZOQTESVPDTACV-DXBVXKBHSA-N				lincs	LSM-41117;	;formula	C28H29N3O4
chebi:111059				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C30H44N4O5	540.695	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3	BRKIAEBRDYHMFE-WYNJNVBPSA-N	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)30(37)26-17-25(32(4)5)10-11-27(26)39-23(3)9-7-8-16-38-28(21)19-33(6)29(36)24-12-14-31-15-13-24/h10-15,17,21-23,28,35H,7-9,16,18-20H2,1-6H3/t21-,22+,23-,28+/m0/s1		chebi:24995		lincs	LSM-22502;	;formula	C30H44N4O5
chebi:55442				6-aminopenicilloyl-benzylamine		InChI=1S/C15H21N3O3S/c1-15(2)11(14(20)21)18-13(22-15)10(16)12(19)17-8-9-6-4-3-5-7-9/h3-7,10-11,13,18H,8,16H2,1-2H3,(H,17,19)(H,20,21)/t10-,11+,13-/m1/s1	323.41100	C15H21N3O3S	UUFDDZSZUMPADR-NTZNESFSSA-N	(2R,4S)-2-[(1R)-1-amino-2-(benzylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid	[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](N)C(=O)NCc1ccccc1	6-APA-BA		chebi:29347	chebi:48875		pmid	7544181;	;formula	C15H21N3O3S
chebi:28351		chebi:22417	chebi:10286		alpha-L-arabinan		(C15H24O12)n	alpha-L-Araban	arabinan	alpha-L-arabinan	alpha-L-Arabinan	Arabinan				kegg	C02474;	;formula	(C15H24O12)n
chebi:98052				LSM-9431		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OCC(C)C)[C@H](C)CO	InChI=1S/C28H38N2O5/c1-19(2)17-35-28(33)29(5)15-26-20(3)14-30(21(4)16-31)27(32)25-13-9-8-12-24(25)23-11-7-6-10-22(23)18-34-26/h6-13,19-21,26,31H,14-18H2,1-5H3/t20-,21-,26+/m1/s1	C28H38N2O5	BBROUNWBLSFMDY-YPCDYVTLSA-N	482.613				lincs	LSM-9431;	;formula	C28H38N2O5
chebi:88253				(11Z,14Z,17Z)-icosatrienoyl-containing glycerolipid		C(CCCCC/C=C\\C/C=C\\C/C=C\\CC)CCCC(*)=O	an (11Z,14Z,17Z)-icosatrienoyl-containing glycerolipid	C20H33OR	289.476		chebi:33308		formula	C20H33OR
chebi:48916		chebi:33879	chebi:26846		altraric acid anion		altrarate	altraric acid anions	talarate	altrarates	talarates		chebi:24576		formula	
chebi:79719				3,3-Bis(4-hydroxyphenyl)pentane		C17H20O2	RKSBPFMNOJWYSB-UHFFFAOYSA-N	InChI=1S/C17H20O2/c1-3-17(4-2,13-5-9-15(18)10-6-13)14-7-11-16(19)12-8-14/h5-12,18-19H,3-4H2,1-2H3	256.33950	CCC(CC)(c1ccc(O)cc1)c1ccc(O)cc1	4,4'-(1-Ethylpropane-1,1,-diyl)diphenol				kegg	C15206;	;formula	C17H20O2
chebi:23894				ecdysone 22-phosphate		ecdysone-22-phosphate		chebi:23893		formula	
chebi:97855				2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		VINMFOKKSKWMTO-OKYOBFRVSA-N	C1C[C@@H]2[C@H](COC[C@H](CN2)O)O[C@@H]1CC(=O)NC3CC4=CC=CC=C4C3	360.448	C20H28N2O4	InChI=1S/C20H28N2O4/c23-16-10-21-18-6-5-17(26-19(18)12-25-11-16)9-20(24)22-15-7-13-3-1-2-4-14(13)8-15/h1-4,15-19,21,23H,5-12H2,(H,22,24)/t16-,17-,18+,19-/m0/s1				lincs	LSM-9234;	;formula	C20H28N2O4
chebi:122104				N-[4-(dimethylamino)phenyl]-3,4,5-trimethoxybenzamide		CN(C)C1=CC=C(C=C1)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC	InChI=1S/C18H22N2O4/c1-20(2)14-8-6-13(7-9-14)19-18(21)12-10-15(22-3)17(24-5)16(11-12)23-4/h6-11H,1-5H3,(H,19,21)	C18H22N2O4	330.379	AVFGUWZHRCOPMQ-UHFFFAOYSA-N		chebi:22702		lincs	LSM-33547;	;formula	C18H22N2O4
chebi:63234				beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-beta-D-Galp		beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->6)-beta-D-galactose	IGRLGTPQCHJUAN-CWJNYHMASA-N	InChI=1S/C20H35NO16/c1-5(24)21-9-17(37-20-16(31)14(29)10(25)6(2-22)36-20)12(27)7(3-23)35-19(9)33-4-8-11(26)13(28)15(30)18(32)34-8/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17-,18-,19-,20+/m1/s1	betaGal(1-3)betaGlcNAc(1-6)betaGal	beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranose	C20H35NO16	CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->6)-beta-D-Gal	545.48900	beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranose				pmid	1609521;	;formula	C20H35NO16
chebi:123463				2-[(2R,5R,6R)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		455.504	C24H29N3O6	IDXOYAHYVHCYJQ-YHFKFMBFSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	InChI=1S/C24H29N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-7,10-11,15,18-19,22,28H,8-9,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18-,19-,22+/m1/s1				lincs	LSM-34905;	;formula	C24H29N3O6
chebi:77687				2'-hydroxyformononetin(1-)		283.25610	C16H11O5	2'-hydroxyformononetin	3-(2-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-olate	XKHHKXCBFHUOHM-UHFFFAOYSA-M	InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3/p-1	COc1ccc(c(O)c1)-c1coc2cc([O-])ccc2c1=O				formula	C16H11O5
chebi:50245				(1R,4S)-1-hydroxylimonen-2-one		(1R,4S)-1-hydroxy-p-menth-8-en-2-one	JEQLRDRDFLXSHY-WCBMZHEXSA-N	(1R,4S)-1-hydroxylimonen-2-one	(1R,4S)-1-hydroxy-2-oxolimonene	(1R,4S)-1-hydroxymenth-8-en-2-one	CC(=C)[C@H]1CC[C@@](C)(O)C(=O)C1	168.23280	InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m0/s1	(2R,5S)-2-hydroxy-5-isopropenyl-2-methylcyclohexanone	(2R,5S)-2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohexanone	C10H16O2		chebi:50246		kegg	C19083;	;metacyc	CPD-10058;	;formula	C10H16O2
chebi:90328				Thr-Val		C9H18N2O4	CKHWEVXPLJBEOZ-VQVTYTSYSA-N	InChI=1S/C9H18N2O4/c1-4(2)7(9(14)15)11-8(13)6(10)5(3)12/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1	L-Thr-L-Val	C(=O)([C@@H](N)[C@H](O)C)N[C@H](C(=O)O)C(C)C	L-threonyl-L-valine	threonyl-valine	218.251	threonylvaline		chebi:46761		hmdb	HMDB29074;	;reaxys	4421093;	;formula	C9H18N2O4
chebi:38025				hydroxylamine O-sulfonic acid		hydroxylamine O-sulfonic acids		chebi:25704		
chebi:95882				N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		552.641	InChI=1S/C29H32N2O7S/c1-19-15-31(20(2)17-32)39(34,35)28-12-10-22(21-7-5-4-6-8-21)13-26(28)38-27(19)16-30(3)29(33)23-9-11-24-25(14-23)37-18-36-24/h4-14,19-20,27,32H,15-18H2,1-3H3/t19-,20-,27+/m1/s1	YBZIDMTZSSULOY-DVHCVUMVSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3)O[C@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@H](C)CO	C29H32N2O7S				lincs	LSM-7261;	;formula	C29H32N2O7S
chebi:62243				trans,trans-octa-2,4-dienoyl-CoA(4-)		(E,E)-octa-2,4-dienoyl-CoA(4-)	885.66700	(2E,4E)-octadienoyl-CoA	trans-Delta(2),trans-Delta(4)-octadienoyl-CoA(4-)	HOQIPZYVEOMJGX-FPWOLYQWSA-J	(2E,4E)-octa-2,4-dienoyl-CoA(4-)	C29H42N7O17P3S	CCC\\C=C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h6-9,16-18,22-24,28,39-40H,4-5,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b7-6+,9-8+/t18-,22-,23-,24+,28-/m1/s1		chebi:85111	chebi:58342		formula	C29H42N7O17P3S
chebi:121191				2-[(3-methyl-2-thiophenyl)methylidene]indene-1,3-dione		254.305	C15H10O2S	DGJMRTAIJBODEK-UHFFFAOYSA-N	CC1=C(SC=C1)C=C2C(=O)C3=CC=CC=C3C2=O	InChI=1S/C15H10O2S/c1-9-6-7-18-13(9)8-12-14(16)10-4-2-3-5-11(10)15(12)17/h2-8H,1H3		chebi:3992	chebi:24789		lincs	LSM-32634;	;formula	C15H10O2S
chebi:58053				IMP(2-)		IMP	5'-O-phosphonatoinosine	GRSZFWQUAKGDAV-KQYNXXCUSA-L	InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1	inosine 5'-phosphate dianion	inosine 5'-phosphate(2-)	C10H11N4O8P	346.19010	O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O	IMP dianion	inosine 5'-phosphate				reaxys	4163247;	;formula	C10H11N4O8P
chebi:82371				Sodium ortho-phenylphenate		[Na+].[O-]c1ccccc1-c1ccccc1	192.18900	InChI=1S/C12H10O.Na/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h1-9,13H;/q;+1/p-1	KSQXVLVXUFHGJQ-UHFFFAOYSA-M	C12H9NaO				cas	132-27-4;	;kegg	C19298;	;formula	C12H9NaO
chebi:6112				Karakin		Karakin	CNURKUNYCXCBEK-WMNSZERYSA-N	InChI=1S/C15H21N3O15/c19-9(1-4-16(24)25)30-7-8-12(22)13(23)14(32-10(20)2-5-17(26)27)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-23H,1-7H2/t8-,12-,13+,14-,15+/m1/s1	beta-D-Glucopyranose, 1,2,6-tris(3-nitropropanoate)	O[C@H]1[C@H](O)[C@@H](OC(=O)CC[N+]([O-])=O)[C@H](OC(=O)CC[N+]([O-])=O)O[C@@H]1COC(=O)CC[N+]([O-])=O	C15H21N3O15	483.339				cas	1400-11-9;	;kegg	C08495;	;knapsack	C00001543;	;formula	C15H21N3O15
chebi:31238				Arnottin II		COc1ccc2c(C(=O)O[C@]22C=Cc3cc4OCOc4cc3C2=O)c1OC	366.322	InChI=1S/C20H14O7/c1-23-13-4-3-12-16(17(13)24-2)19(22)27-20(12)6-5-10-7-14-15(26-9-25-14)8-11(10)18(20)21/h3-8H,9H2,1-2H3/t20-/m1/s1	Arnottin II	C20H14O7	JEHSMJTYFMMHKE-HXUWFJFHSA-N				kegg	C12258;	;formula	C20H14O7
chebi:53674				poly(naphthalene-1,4-diylethynediyl)		poly(naphthalene-1,4-diylethyne-1,2-diyl)	(C12H6)n				formula	(C12H6)n
chebi:133131				spiro-epoxide		spiroepoxides	spiroepoxide	spiro-epoxides		chebi:32955		formula	
chebi:32035				potassium hydroxide		56.10564	[OH-].[K+]	Kaliumhydroxid	HKO	potash lye	potasse caustique	potassium hydroxide	Potassium hydroxide	hydroxyde de potassium	Aetzkali	KWYUFKZDYYNOTN-UHFFFAOYSA-M	caustic potash	InChI=1S/K.H2O/h;1H2/q+1;/p-1	KOH				cas	1310-58-3;	;kegg	C12568	D01168;	;gmelin	100448;	;formula	HKO
chebi:52347				3-hydroxyicosanoic acid		328.52980	3-hydroxyeicosanoic acid	beta-hydroxyicosanoic acid	XXKHCFPQYSMGCI-UHFFFAOYSA-N	3-hydroxyicosanoic acid	beta-hydroxyachidic acid	3-hydroxyarachidic acid	C20H40O3	InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)	CCCCCCCCCCCCCCCCCC(O)CC(O)=O	beta-hydroxyeicosanoic acid		chebi:15904	chebi:59845		beilstein	1794299;	;lipid_maps_instance	LMFA01050074;	;reaxys	1794299;	;formula	C20H40O3;	;pmid	11705470	23078175
chebi:79600				trans-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3-carboxylic acid ethyl ester		CCOC(=O)[C@H]1CC[C@@H]2N(CCc3cc(OC)ccc23)C1	GVIQKSWGRJBTDB-BBRMVZONSA-N	InChI=1S/C17H23NO3/c1-3-21-17(19)13-4-7-16-15-6-5-14(20-2)10-12(15)8-9-18(16)11-13/h5-6,10,13,16H,3-4,7-9,11H2,1-2H3/t13-,16-/m0/s1	C17H23NO3	289.36940				kegg	C15081;	;formula	C17H23NO3
chebi:69258				nigerapyrone C		COc1cc(\\C=C\\C(C)=C\\C(C)=O)oc(=O)c1	4-methoxy-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dien-1-yl]-2H-pyran-2-one	C13H14O4	234.24790	InChI=1S/C13H14O4/c1-9(6-10(2)14)4-5-11-7-12(16-3)8-13(15)17-11/h4-8H,1-3H3/b5-4+,9-6+	LGJCELWOOPXKFE-HSKKLARCSA-N		chebi:51867	chebi:75885		reaxys	21856159;	;formula	C13H14O4;	;pmid	21774474
chebi:31976				Pentritol tempules (TN)		C5H8N4O12	Pentaerythritol tetranitrate	Pentritol tempules (TN)				cas	78-11-5;	;kegg	D01721;	;formula	C5H8N4O12
chebi:79409				2alpha-Methyl-5alpha-androstane-3alpha,17beta-diol		GKHMLMUXODLNKN-NZPOWLKHSA-N	306.48280	InChI=1S/C20H34O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-18,21-22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,17+,18+,19+,20+/m1/s1	C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]23)C[C@@H]1O	C20H34O2				kegg	C14882;	;formula	C20H34O2
chebi:30640				hexacyanochromate(3-)		hexacyanidochromate(3-)	IQVBWJHXNWGLGJ-UHFFFAOYSA-N	208.10074	[Cr(CN)6](3-)	N#C[Cr-3](C#N)(C#N)(C#N)(C#N)C#N	InChI=1S/6CN.Cr/c6*1-2;/q;;;;;;-3	C6CrN6	hexacyanidochromate(III)				gmelin	3895;	;molbase	208;	;formula	C6CrN6
chebi:50097				13-hydroperoxylinoleic acid		InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,15,21H,2-6,8,10-14,16H2,1H3,(H,19,20)/b9-7-,17-15?	312.44428	13-Hpla	(9Z)-13-hydroperoxyoctadeca-9,12-dienoic acid	C18H32O4	CCCCCC(OO)=CC\\C=C/CCCCCCCC(O)=O	ITZHGZMZQUJODL-MMDKRFMXSA-N		chebi:61051		cas	34444-18-3;	;beilstein	2278630;	;formula	C18H32O4
chebi:86790				lignin cw compound-257		VQOOXBMKFKURLK-ONEGZZNKSA-N	InChI=1S/C17H16O6/c1-21-15-9-13(20)16(10-12(15)19)23-14-6-5-11(4-3-7-18)8-17(14)22-2/h3-6,8-10,18H,7H2,1-2H3/b4-3+	COC1=CC(C(=CC1=O)OC=2C=CC(\\C=C\\CO)=CC2OC)=O	C17H16O6	316.09468823199995				formula	C17H16O6
chebi:62166				DCC-2036		CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3-c3ccc4ncccc4c3)C(C)(C)C)c(F)c2)ccn1	553.58680	1-[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]-3-{2-fluoro-4-[2-(methylcarbamoyl)pyridin-4-yloxy]phenyl}urea	4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide	InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)	WVXNSAVVKYZVOE-UHFFFAOYSA-N	C30H28FN7O3		chebi:25529		patent	WO2008046003;	;lincs	LSM-6708;	;pmid	21481795;	;formula	C30H28FN7O3;	;reaxys	15642205
chebi:45985				tert-butyl \{1-[2-(1-formylpropyl)-3-methanesulfonylaminopyrrolidine-1-carbonyl]-2-methylpropyl\}carbamate		{1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-PYRROLIDINE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID TERT-BUTYL ESTER	NOWIRVOXJOWTSQ-FXUDXRNXSA-N	C19H35N3O6S	433.56382	InChI=1S/C19H35N3O6S/c1-8-13(11-23)16-14(21-29(7,26)27)9-10-22(16)17(24)15(12(2)3)20-18(25)28-19(4,5)6/h11-16,21H,8-10H2,1-7H3,(H,20,25)/t13-,14+,15+,16-/m1/s1	[H]N(C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])[C@]([H])(N([H])S(=O)(=O)C([H])([H])[H])[C@@]1([H])[C@@]([H])(C([H])=O)C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]	tert-butyl [(1S)-1-({(2R,3S)-2-[(1S)-1-formylpropyl]-3-[(methylsulfonyl)amino]pyrrolidin-1-yl}carbonyl)-2-methylpropyl]carbamate		chebi:35358	chebi:23003	chebi:22939		pdbechem	TRL;	;formula	C19H35N3O6S
chebi:2922				auranofin		678.48400	auranofinum	C20H34AuO9PS	Triethylphosphine gold	Ridaura	(2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranosato-kappaS(1))(triethylphosphine)gold	AUJRCFUBUPVWSZ-XTZHGVARSA-M	auranofina	2,3,4,6-Tetra-O-acetyl-1-thio-beta-D-glucopyranosato-S (triethylphosphine)gold	InChI=1S/C14H20O9S.C6H15P.Au/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18;1-4-7(5-2)6-3;/h10-14,24H,5H2,1-4H3;4-6H2,1-3H3;/q;;+1/p-1/t10-,11-,12+,13-,14+;;/m1../s1	auranofin	auranofine	(1-Thio-beta-D-glucopyranosato)(triethylphosphine)gold 2,3,4,6-tetraacetate	CC[P+](CC)(CC)[Au-]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O				wikipedia	Auranofin;	;cas	34031-32-8;	;kegg	D00237;	;formula	C20H34AuO9PS;	;gmelin	112479	294107;	;patent	US3635945	DE2051495;	;beilstein	8187029;	;drugbank	DB00995;	;pmid	10796461	18409052	17645497	16036347	11071118	18789312	6426923	22610278	9189058	20127591	2656613	6426843;	;reaxys	14401468	11644694
chebi:86754				lignin cw compound-2061		748.2519767199999	CC(=O)OC1=CC=C(C=C1)/C=C/C(=O)OC/C=C/C=2C=CC=3[C@@H](COC(\\C=C\\C4=CC=C(C=C4)OC(C)=O)=O)C(C=5C=CC(=C(C5)OC)OC)OC3C2OC	PYOHSBQTTWBDKL-MAYQDNAHSA-N	InChI=1S/C43H40O12/c1-27(44)53-33-16-8-29(9-17-33)12-22-39(46)51-24-6-7-31-14-20-35-36(26-52-40(47)23-13-30-10-18-34(19-11-30)54-28(2)45)41(55-43(35)42(31)50-5)32-15-21-37(48-3)38(25-32)49-4/h6-23,25,36,41H,24,26H2,1-5H3/b7-6+,22-12+,23-13+/t36-,41?/m1/s1	C43H40O12				formula	C43H40O12
chebi:130447				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide		InChI=1S/C32H42F3N3O4/c1-21-17-38(22(2)20-39)30(40)16-25-15-27(36-31(41)24-7-5-4-6-8-24)13-14-28(25)42-29(21)19-37(3)18-23-9-11-26(12-10-23)32(33,34)35/h9-15,21-22,24,29,39H,4-8,16-20H2,1-3H3,(H,36,41)/t21-,22+,29+/m0/s1	AUKBORHYFMVOGK-DKGMKSHISA-N	589.690	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	C32H42F3N3O4				lincs	LSM-41996;	;formula	C32H42F3N3O4
chebi:62323				3-acetamido-3,5-dideoxy-L-lyxo-hept-6-ulopyranosuronic acid		3-acetamido-3,5-dideoxy-L-lyxo-hept-6-ulopyranosuronic acid	InChI=1S/C9H13NO7/c1-4(12)10-7-5(13)2-9(16,8(14)15)17-6(7)3-11/h3,5-7,13,16H,2H2,1H3,(H,10,12)(H,14,15)/t5-,6-,7+,9?/m0/s1	PGEQHCHOUZXRSA-CRNPJGAVSA-N	[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)C=O	N-acetyl-7-dehydro-8,9-deoxy-8,9-dinorneuraminic acid	247.20200	C9H13NO7	N-acetyl-7-dehydro-8,9-dinorneuraminic acid		chebi:17478		pmid	18487279;	;formula	C9H13NO7;	;reaxys	5069895
chebi:126946				(7S)-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		CC(C)[C@H]1COCC2=CN(CCCC(=O)N1)N=N2	252.313	MHKFXJDPOWOHSI-LLVKDONJSA-N	InChI=1S/C12H20N4O2/c1-9(2)11-8-18-7-10-6-16(15-14-10)5-3-4-12(17)13-11/h6,9,11H,3-5,7-8H2,1-2H3,(H,13,17)/t11-/m1/s1	C12H20N4O2		chebi:24995		lincs	LSM-38509;	;formula	C12H20N4O2
chebi:3469				Catharanthine		C21H24N2O2	336.428	CCC1=CC2CN3CCc4c([nH]c5ccccc45)[C@](C2)([C@@H]13)C(=O)OC	InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13?,19-,21-/m1/s1	CMKFQVZJOWHHDV-BTSGLNRLSA-N	Catharanthine				cas	2468-21-5;	;kegg	C09107;	;knapsack	C00001704;	;formula	C21H24N2O2
chebi:106929				(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		435.601	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CNC	InChI=1S/C24H41N3O4/c1-17-15-27(18(2)16-28)24(29)21-13-20(26(5)6)10-11-22(21)31-19(3)9-7-8-12-30-23(17)14-25-4/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18-,19-,23+/m1/s1	AHFPIWRBAUHSCU-ZQAYVECASA-N	C24H41N3O4		chebi:24995		lincs	LSM-18283;	;formula	C24H41N3O4
chebi:52068				mezlocillin sodium monohydrate		InChI=1S/C21H25N5O8S2.Na.H2O/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34;;/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30);;1H2/q;+1;/p-1/t12-,13-,14+,17-;;/m1../s1	sodium 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate--water (1/1)	sodium (2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate	C21H24N5O8S2.Na.H2O	sodium 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate hydrate	CZXDIDROKIDGNE-SYNJJEHYSA-M	[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C([O-])=O	579.57900	C21H26N5NaO9S2				cas	80495-46-1;	;kegg	D02221;	;formula	C21H24N5O8S2.Na.H2O	C21H26N5NaO9S2
chebi:106199				N-[[(4R,5R)-8-(3-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		592.702	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO	OLBRUKVYTCLQEJ-JVAFGIKQSA-N	InChI=1S/C28H33FN2O7S2/c1-19-16-31(20(2)18-32)40(35,36)28-13-8-22(21-6-5-7-23(29)14-21)15-26(28)38-27(19)17-30(3)39(33,34)25-11-9-24(37-4)10-12-25/h5-15,19-20,27,32H,16-18H2,1-4H3/t19-,20+,27+/m1/s1	C28H33FN2O7S2		chebi:35358		lincs	LSM-17560;	;formula	C28H33FN2O7S2
chebi:88669				3-Methyloctadecane		CCCCCCCCCCCCCCCC(C)CC	268.522	3-methyloctadecane	PGZRTPKNSFMAOP-UHFFFAOYSA-N	C19H40	InChI=1S/C19H40/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19(3)5-2/h19H,4-18H2,1-3H3		chebi:18310		hmdb	HMDB61863;	;pmid	22904666	24421258;	;formula	C19H40
chebi:85485				4-hydroxy-6-(11-methyldodecyl)-pyran-2-one		294.42900	4-hydroxy-6-(11-methyldodecyl)-2H-pyran-2-one	CC(C)CCCCCCCCCCc1cc(O)cc(=O)o1	4-hydroxy-6-(11-methyldodecyl)-pyran-2-one	InChI=1S/C18H30O3/c1-15(2)11-9-7-5-3-4-6-8-10-12-17-13-16(19)14-18(20)21-17/h13-15,19H,3-12H2,1-2H3	ZQTOEYIVWCCNSY-UHFFFAOYSA-N	12-methyltridecanoyl triketide pyrone	C18H30O3		chebi:85514		reaxys	10186452;	;formula	C18H30O3;	;pmid	15984864
chebi:34303				2-sec-butylphenol		2-sec-Butylphenol	2-(1-Methylpropyl)phenol	C10H14O	NGFPWHGISWUQOI-UHFFFAOYSA-N	150.21756	2-(butan-2-yl)phenol	InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3	CCC(C)c1ccccc1O	o-sec-Butylphenol	2-(2-Butyl)phenol				cas	89-72-5;	;kegg	C14138;	;pmid	24197220	22858690	19705287;	;formula	C10H14O;	;reaxys	1210026
chebi:51467				PicoGreen		2-{[2-{bis[3-(dimethylamino)propyl]amino}-1-phenylquinolin-4(1H)-ylidene]methyl}-3-methyl-1,3-benzothiazol-3-ium	552.79600	2-[N-bis-(3-dimethylaminopropyl)-amino]-4-[2,3-dihydro-3-methyl-(benzo-1,3-thiazol-2-yl)-methylidene]-1-phenyl-quinolinium	[H]C(=C1C=C(N(CCCN(C)C)CCCN(C)C)N(c2ccccc2)c2ccccc12)c1sc2ccccc2[n+]1C	InChI=1S/C34H42N5S/c1-35(2)21-13-23-38(24-14-22-36(3)4)33-25-27(26-34-37(5)31-19-11-12-20-32(31)40-34)29-17-9-10-18-30(29)39(33)28-15-7-6-8-16-28/h6-12,15-20,25-26H,13-14,21-24H2,1-5H3/q+1	C34H42N5S	2-{bis[3-(dimethylamino)propyl]amino}-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-phenylquinolinium	ZYFVNVRFVHJEIU-UHFFFAOYSA-N		chebi:32876		cas	177571-06-1;	;formula	C34H42N5S
chebi:72084				phosphatidylserine 40:6(1-)		PS(40:6)	C46H77NO10P	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	835.0780	phosphatidylserine(40:6)	PS 40:6		chebi:57262		formula	C46H77NO10P
chebi:113255				2-[[[(4-methoxyphenyl)-oxomethyl]amino]methyl]-5-phenyl-3-furancarboxylic acid		ZYICUUHPFRPTHO-UHFFFAOYSA-N	351.353	C20H17NO5	COC1=CC=C(C=C1)C(=O)NCC2=C(C=C(O2)C3=CC=CC=C3)C(=O)O	InChI=1S/C20H17NO5/c1-25-15-9-7-14(8-10-15)19(22)21-12-18-16(20(23)24)11-17(26-18)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,21,22)(H,23,24)		chebi:22702		lincs	LSM-24666;	;formula	C20H17NO5
chebi:91075				PD-153035 hydrochloride		AG 1517 hydrochloride	SU-5271 hydrochloride	396.666	N1=C2C(=C(N=C1)NC3=CC=CC(=C3)Br)C=C(C(=C2)OC)OC.Cl	N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-amine hydrochloride	PD153035 hydrochloride	PD 153035.HCl	PD 153035 hydrochloride	4-[(3-bromophenyl)amino]-6,7-dimethoxyquinazoline hydrochloride	ZJOKWAWPAPMNIM-UHFFFAOYSA-N	InChI=1S/C16H14BrN3O2.ClH/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11;/h3-9H,1-2H3,(H,18,19,20);1H	PD-153035.HCl	PD153035.HCl	N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-aminium chloride	C16H15BrClN3O2				cas	183322-45-4;	;pmid	10198245	12839940;	;formula	C16H15BrClN3O2;	;reaxys	7400679
chebi:65517				brasiliquinone B		336.33800	(3S)-3-ethyl-6,8-dihydroxy-3,4-dihydrotetraphene-1,7,12(2H)-trione	InChI=1S/C20H16O5/c1-2-9-6-10-8-14(23)17-18(15(10)13(22)7-9)19(24)11-4-3-5-12(21)16(11)20(17)25/h3-5,8-9,21,23H,2,6-7H2,1H3/t9-/m0/s1	C20H16O5	YXEPHAVILJDRHK-VIFPVBQESA-N	CC[C@@H]1CC(=O)c2c(C1)cc(O)c1C(=O)c3c(O)cccc3C(=O)c21		chebi:25830		chemspider	8059861;	;pmid	9066761;	;formula	C20H16O5;	;reaxys	7544270
chebi:96996				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C24H34F3N5O3/c1-17-12-31(18(2)15-33)23(34)9-6-10-32-20(11-28-29-32)16-35-22(17)14-30(3)13-19-7-4-5-8-21(19)24(25,26)27/h4-5,7-8,11,17-18,22,33H,6,9-10,12-16H2,1-3H3/t17-,18-,22-/m1/s1	C24H34F3N5O3	497.555	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)[C@H](C)CO	QZCZRKJJOTUXQW-JBYIUTFZSA-N		chebi:24995		lincs	LSM-8375;	;formula	C24H34F3N5O3
chebi:91405				3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-pyrazolyl]propanenitrile		C17H18N6	C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3	HFNKQEVNSGCOJV-UHFFFAOYSA-N	InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)	306.366				lincs	LSM-1138;	;formula	C17H18N6
chebi:68707				globosumone C		C[C@H](O)[C@H](O)C(=O)COC(=O)c1c(C)cc(O)cc1O	284.26190	2'-oxo-3'R,4'S-dihydroxypentyl orsellinate	C13H16O7	QKZBVIRYEJQQDG-MADCSZMMSA-N	(3S,4S)-3,4-dihydroxy-2-oxopentyl 2,4-dihydroxy-6-methylbenzoate	InChI=1S/C13H16O7/c1-6-3-8(15)4-9(16)11(6)13(19)20-5-10(17)12(18)7(2)14/h3-4,7,12,14-16,18H,5H2,1-2H3/t7-,12-/m0/s1		chebi:36054		chemspider	24714045;	;reaxys	11045323;	;formula	C13H16O7;	;pmid	15921417
chebi:107246				N,N-dimethylcarbamic acid [4-[2-(4-fluorophenyl)sulfonyl-1-oxoethyl]-2,6-dimethylphenyl] ester		393.431	CC1=CC(=CC(=C1OC(=O)N(C)C)C)C(=O)CS(=O)(=O)C2=CC=C(C=C2)F	SQELVLVGSZGXAX-UHFFFAOYSA-N	InChI=1S/C19H20FNO5S/c1-12-9-14(10-13(2)18(12)26-19(23)21(3)4)17(22)11-27(24,25)16-7-5-15(20)6-8-16/h5-10H,11H2,1-4H3	C19H20FNO5S		chebi:76224		lincs	LSM-18600;	;formula	C19H20FNO5S
chebi:107167				1-(2-methoxy-5-methylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea		InChI=1S/C19H22N2O2/c1-13-10-11-18(23-2)17(12-13)21-19(22)20-16-9-5-7-14-6-3-4-8-15(14)16/h3-4,6,8,10-12,16H,5,7,9H2,1-2H3,(H2,20,21,22)	310.391	KTKLSHXIWDVDMF-UHFFFAOYSA-N	CC1=CC(=C(C=C1)OC)NC(=O)NC2CCCC3=CC=CC=C23	C19H22N2O2				lincs	LSM-18521;	;formula	C19H22N2O2
chebi:122308				N-[(2R,3S,6S)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide		470.944	MGFIPLUDFSCRIT-WDSOQIARSA-N	C21H24ClFN2O5S	InChI=1S/C21H24ClFN2O5S/c22-17-3-1-2-4-20(17)31(28,29)24-12-11-16-9-10-18(19(13-26)30-16)25-21(27)14-5-7-15(23)8-6-14/h1-8,16,18-19,24,26H,9-13H2,(H,25,27)/t16-,18-,19-/m0/s1	C1C[C@@H]([C@@H](O[C@@H]1CCNS(=O)(=O)C2=CC=CC=C2Cl)CO)NC(=O)C3=CC=C(C=C3)F				lincs	LSM-33751;	;formula	C21H24ClFN2O5S
chebi:73492				Glu-Glu-Ile		E-E-I	L-Glu-L-Glu-L-Ile	AUTNXSQEVVHSJK-YVNDNENWSA-N	389.40090	L-alpha-glutamyl-L-alpha-glutamyl-L-isoleucine	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O	InChI=1S/C16H27N3O8/c1-3-8(2)13(16(26)27)19-15(25)10(5-7-12(22)23)18-14(24)9(17)4-6-11(20)21/h8-10,13H,3-7,17H2,1-2H3,(H,18,24)(H,19,25)(H,20,21)(H,22,23)(H,26,27)/t8-,9-,10-,13-/m0/s1	C16H27N3O8	EEI		chebi:47923		formula	C16H27N3O8
chebi:34003				9-fluoro-17-methyl-5beta-androstane-3alpha,11beta,17beta-triol		C20H33FO3	InChI=1S/C20H33FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12-16,22-24H,4-11H2,1-3H3/t12-,13-,14+,15+,16+,17+,18+,19+,20+/m1/s1	(3alpha,5beta,11beta,17beta)-9-Fluoro-17-methylandrostane-3,11,17-triol	9alpha-Fluoro-17alpha-methyl-5beta-androstane-3alpha,11beta,17-triol	XKASGEXHNLDQIB-ZPPBZJDISA-N	[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](C)(O)[C@@]4(C)C[C@H](O)[C@]3(F)[C@@]1(C)CC[C@@H](O)C2	9-fluoro-17-methyl-5beta-androstane-3alpha,11beta,17beta-triol	340.47262		chebi:36835		cas	53649-14-2;	;kegg	C14616;	;formula	C20H33FO3
chebi:474014				dirithromycin		InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1	WLOHNSSYAXHWNR-DWIOZXRMSA-N	diritromicina	dirithromycin	835.07370	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O	dirithromycine	(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-3-ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-4,16-dioxa-14-azabicyclo[11.3.1]heptadec-7-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside	(9S)-9-deoxo-11-deoxy-9,11-(imino((1R)-2-(2-methoxyethoxy)ethylidene)oxy)erythromycin	C42H78N2O14	dirithromycinum		chebi:25105		wikipedia	Dirithromycin;	;cas	62013-04-1;	;lincs	LSM-5636;	;kegg	D03865;	;formula	C42H78N2O14;	;drugbank	DB00954;	;beilstein	4225019;	;patent	BE840431	US4048306
chebi:88463				Monofucosyllacto-N-hexaose		GKEWHGPIQCSUCC-JJGOEJEFSA-N	C46H78N2O35	Monofucosyllacto-N-hexaose III	1219.106	O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-D-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)-O-[O-beta-D-galactopyranosyl-(1->6)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)]-O-beta-D-galactopyranosyl-(1->4)- D-Glucose	O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H](NC(=O)C)[C@H](OO[C@H]3O[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@H](O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O)C(O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)[C@H]4NC(=O)C)CO)[C@H]3O)C[C@@H]1CO)[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6O)CO	N-[(2S,3R,5S,6R)-2-{[(2R,3R,4R,5R,6R)-2-{[(1R,2R,3R,4R,5R)-2-acetamido-5-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl]peroxy}-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide	O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-delta-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->6)-O-[O-beta-delta-galactopyranosyl-(1->6)-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)]-O-beta-delta-galactopyranosyl-(1->4)- D-Glucose	InChI=1S/C46H78N2O35/c1-11-23(59)28(64)31(67)42(72-11)79-39-21(47-12(2)55)17(4-14(5-49)36(39)76-43-32(68)29(65)25(61)18(8-52)74-43)82-83-46-35(71)40(34(70)45(81-46)77-37(16(58)7-51)24(60)15(57)6-50)80-41-22(48-13(3)56)38(27(63)20(10-54)73-41)78-44-33(69)30(66)26(62)19(9-53)75-44/h6,11,14-46,49,51-54,57-71H,4-5,7-10H2,1-3H3,(H,47,55)(H,48,56)/t11-,14+,15-,16+,17+,18+,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29-,30-,31-,32+,33+,34+,35+,36+,37+,38?,39+,40+,41-,42-,43-,44-,45+,46+/m0/s1				cas	96656-34-7;	;hmdb	HMDB06612;	;pmid	11787695	11787698;	;formula	C46H78N2O35
chebi:83759				(2S,3R)-epoxiconazole		1-{[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole	C17H13ClFN3O	ZMYFCFLJBGAQRS-IAGOWNOFSA-N	InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1	Fc1ccc(cc1)[C@@]1(Cn2cncn2)O[C@@H]1c1ccccc1Cl	329.75600		chebi:83758		kegg	C11229;	;formula	C17H13ClFN3O
chebi:73875				1-hexadecanoyl-2-(13Z-docosenoyl)-sn-glycero-3-phosphoethanolamine		InChI=1S/C43H84NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,41H,3-16,19-40,44H2,1-2H3,(H,47,48)/b18-17-/t41-/m1/s1	phosphatidylethanolamine(16:0/22:1(13Z))	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCC\\C=C/CCCCCCCC	GPEtn(16:0/22:1(13Z))	GPEtn 16:0/22:1(13Z)	1-Palmitoyl-2-erucoyl-sn-glycero-3-phosphoethanolamine	PE 16:0/22:1(13Z)	C43H84NO8P	XMJSNHMFTISTET-AFASEBMKSA-N	PE(16:0/22:1(13Z))	(19R)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda(5)-phosphapentacosan-19-yl (13Z)-docos-13-enoate	774.10270		chebi:64674		hmdb	HMDB08941;	;formula	C43H84NO8P;	;lipid_maps_instance	LMGP02010136
chebi:93482				N-[(2-fluorophenyl)methyl]-2-thiophenecarboxamide		C12H10FNOS	235.279	OSVGMRRNTWTZGC-UHFFFAOYSA-N	InChI=1S/C12H10FNOS/c13-10-5-2-1-4-9(10)8-14-12(15)11-6-3-7-16-11/h1-7H,8H2,(H,14,15)	C1=CC=C(C(=C1)CNC(=O)C2=CC=CS2)F				lincs	LSM-3898;	;formula	C12H10FNOS
chebi:62562				alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer		(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)2 (Cer)1	IV2-a-Fuc,III3-a-Fuc-nLc4Cer	N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	1308.39080	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide	III3,IV2Fuc-nLc4Cer	Ley glycolipid	alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	C57H99N2O31R	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer		chebi:24121	chebi:36642		kegg	G00056;	;pmid	2960671	7274458	1698257	2432062	1528196;	;formula	C57H99N2O31R
chebi:63894				pivalate		alpha,alpha-dimethylpropionate	neopentanoate	2,2-dimethylpropionate	InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)/p-1	IUGYQRQAERSCNH-UHFFFAOYSA-M	C5H9O2	alpha,alpha-dimethylpropanoate	CC(C)(C)C([O-])=O	trimethylacetate	2,2-dimethylpropanoate	101.12380		chebi:35757		reaxys	3601483;	;formula	C5H9O2
chebi:30200		chebi:132836	chebi:31745		kaempferol 3-O-beta-D-glucoside		C21H20O11	448.378	JPUKWEQWGBDDQB-QSOFNFLRSA-N	Kaempferol 3-O-glucoside	Astragalin	Kaempferol 3-O-beta-D-glucoside	InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside	3,4',5,7-Tetrahydroxyflavone-3-glucoside	3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one	4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-	astragaline	kaempferol-3-O-beta-glucopyranoside	C1(=C(C(C2=C(C=C(C=C2O1)O)O)=O)O[C@H]3[C@H](O)[C@H]([C@@H]([C@@H](CO)O3)O)O)C=4C=CC(O)=CC4		chebi:22798		wikipedia	Astragalin;	;kegg	C12249;	;hmdb	HMDB37429;	;formula	C21H20O11;	;lipid_maps_instance	LMPK12111725;	;cas	480-10-4;	;reaxys	1359980;	;pmid	22489129	22766709	22210036	21466157	21329934;	;knapsack	C00005138;	;metacyc	CPD1F-453
chebi:118526				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3-oxanyl]propanamide		InChI=1S/C18H33N3O4/c1-2-17(23)20-15-7-6-14(25-16(15)13-22)12-18(24)19-8-11-21-9-4-3-5-10-21/h14-16,22H,2-13H2,1H3,(H,19,24)(H,20,23)/t14-,15-,16+/m1/s1	FOYMHNRGVNUWHD-OAGGEKHMSA-N	355.473	CCC(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CC(=O)NCCN2CCCCC2	C18H33N3O4				lincs	LSM-29975;	;formula	C18H33N3O4
chebi:96837				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		430.545	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=NC=C3)N=N2)[C@H](C)CO	InChI=1S/C22H34N6O3/c1-17-11-28(18(2)15-29)22(30)5-4-10-27-13-20(24-25-27)16-31-21(17)14-26(3)12-19-6-8-23-9-7-19/h6-9,13,17-18,21,29H,4-5,10-12,14-16H2,1-3H3/t17-,18+,21+/m0/s1	QXBLKCOAOVMUQM-WAOWUJCRSA-N	C22H34N6O3		chebi:24995		lincs	LSM-8216;	;formula	C22H34N6O3
chebi:67083				phosphatidylcholine O-44:5		C52H96NO7P	phosphatidylcholine(O-44:5)	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	877.69240	PC O-44:5	GPCho(O-44:5)	PC(O-44:5)		chebi:68489		formula	C52H96NO7P
chebi:128446				N-[[(2S,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-ethyl-3-pyridinecarboxamide		391.507	InChI=1S/C24H29N3O2/c1-2-27(24(29)20-8-5-13-25-14-20)15-21-23(22(16-28)26-21)19-11-9-18(10-12-19)17-6-3-4-7-17/h5-6,8-14,21-23,26,28H,2-4,7,15-16H2,1H3/t21-,22-,23+/m1/s1	OBYQZMKDECEVCN-ZLNRFVROSA-N	CCN(C[C@@H]1[C@@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)C(=O)C4=CN=CC=C4	C24H29N3O2				lincs	LSM-40001;	;formula	C24H29N3O2
chebi:89837				PS(14:0/18:1(9Z))		Phosphatidylserine(32:1)	(2S)-2-amino-3-({hydroxy[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(tetradecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid	733.954	PS(14:0/18:1w9)	PS(14:0/18:1)	PS(14:0/18:1n9)	Phosphatidylserine(14:0/18:1)	InChI=1S/C38H72NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,34-35H,3-15,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/b17-16-/t34-,35+/m1/s1	PS(32:1)	PSer(14:0/18:1n9)	C38H72NO10P	PSer(32:1)	PSer(14:0/18:1w9)	[H][C@](COP(OC[C@@](COC(=O)CCCCCCCCCCCCC)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])(=O)O)(C(O)=O)N	1-Myristoyl-2-oleoyl-sn-glycero-3-phosphoserine	BICJOKCGLBSQJG-ZZURSVERSA-N	Phosphatidylserine(14:0/18:1w9)	PSer(14:0/18:1)	Phosphatidylserine(14:0/18:1n9)		chebi:18303		hmdb	HMDB12335;	;pmid	20671299;	;formula	C38H72NO10P
chebi:70474				(R)-(+)-6'-hydroxy-7'-methoxybergamottin		(+)-4-[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyl-oct-2-enoxy]furo[3,2-g]chromen-7-one	386.43820	InChI=1S/C22H26O6/c1-14(5-7-19(23)22(2,3)25-4)9-11-27-21-15-6-8-20(24)28-18(15)13-17-16(21)10-12-26-17/h6,8-10,12-13,19,23H,5,7,11H2,1-4H3/b14-9+/t19-/m1/s1	C22H26O6	DXUCGAHPDLXISA-CECLQJIQSA-N	COC(C)(C)[C@H](O)CC\\C(C)=C\\COc1c2ccoc2cc2oc(=O)ccc12				pmid	20964319;	;formula	C22H26O6
chebi:116306				1-azepanyl-[2-[4-(difluoromethylthio)anilino]phenyl]methanone		IBDAZHHSRBJXSW-UHFFFAOYSA-N	C20H22F2N2OS	C1CCCN(CC1)C(=O)C2=CC=CC=C2NC3=CC=C(C=C3)SC(F)F	376.465	InChI=1S/C20H22F2N2OS/c21-20(22)26-16-11-9-15(10-12-16)23-18-8-4-3-7-17(18)19(25)24-13-5-1-2-6-14-24/h3-4,7-12,20,23H,1-2,5-6,13-14H2		chebi:22702		lincs	LSM-27761;	;formula	C20H22F2N2OS
chebi:127871				(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		VFKJMYCCVOFSSP-DFIYOIEZSA-N	InChI=1S/C27H35FN4O3/c1-19-15-32(20(2)18-33)27(34)23-13-21(9-8-12-30(3)4)14-29-26(23)35-25(19)17-31(5)16-22-10-6-7-11-24(22)28/h6-7,10-11,13-14,19-20,25,33H,12,15-18H2,1-5H3/t19-,20+,25-/m0/s1	482.591	C27H35FN4O3	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC=CC=C3F)[C@H](C)CO				lincs	LSM-39427;	;formula	C27H35FN4O3
chebi:28494		chebi:3411	chebi:41403	chebi:23037		cardiolipin		1',3'-bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol	DPG	508.21930	1',3'-Bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol	Cardiolipin	CARDIOLIPIN	Diphosphatidylglycerol	OC(COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O	cardiolipins	C13H18O17P2R4		chebi:17517		wikipedia	Cardiolipin;	;pdbechem	CDN;	;kegg	C05980;	;formula	C13H18O17P2R4;	;lipid_maps_instance	LMGP12010000;	;drugbank	DB03429;	;pmid	18790112	16341241	1694860	22819940	3196084	17294083	19303420	18515061	2413066	10540156	19962311	11339809
chebi:125393				1-(dimethylamino)-3-(10-phenothiazinyl)-2-propanol		CN(C)CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)O	300.420	InChI=1S/C17H20N2OS/c1-18(2)11-13(20)12-19-14-7-3-5-9-16(14)21-17-10-6-4-8-15(17)19/h3-10,13,20H,11-12H2,1-2H3	NGERTTLTFNZWBZ-UHFFFAOYSA-N	C17H20N2OS				lincs	LSM-36878;	;formula	C17H20N2OS
chebi:125886				1-[(1S,2aR,8bR)-1-(hydroxymethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-2-yl]-2-methoxyethanone		InChI=1S/C14H18N2O3/c1-19-8-13(18)16-11-6-15-10-5-3-2-4-9(10)14(11)12(16)7-17/h2-5,11-12,14-15,17H,6-8H2,1H3/t11-,12+,14+/m0/s1	XWXBNJNOOSAFDW-OUCADQQQSA-N	COCC(=O)N1[C@H]2CNC3=CC=CC=C3[C@H]2[C@H]1CO	C14H18N2O3	262.305				lincs	LSM-37453;	;formula	C14H18N2O3
chebi:79285				leucrose		C12H22O11	alpha-D-Glcp-(1->5)-D-Frup	JPFGFRMPGVDDGE-PUVWEJBASA-N	(Fru)1 (Glc)1	342.29650	alpha-D-glucopyranosyl-(1->5)-D-fructopyranose	InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)23-5-2-21-12(20,3-14)10(19)7(5)16/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12?/m1/s1	5-O-alpha-D-glucopyranosyl-D-fructopyranose	OC[C@H]1O[C@H](O[C@@H]2COC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O				kegg	G02634;	;reaxys	1625913;	;pmid	2504493	5736940	2754513	11269732	19044829	2276142;	;formula	C12H22O11;	;metacyc	CPD-15715
chebi:53158				4'-apo-beta-carotenol		IRGSMWBLPRDMQW-BRZOAGJPSA-N	InChI=1S/C35H48O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,36H,14,23,26-27H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+	C\\C(CO)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	C35H48O	484.75500				beilstein	2571564;	;formula	C35H48O
chebi:78864				hexacosatetraenoic acid		hexacosatetraenoic acids		chebi:26208	chebi:59202	chebi:27283		
chebi:74453				senegasaponin a		MHKVFEQHYBEOHA-JISIGWSCSA-N	[H]C(=CC(=O)O[C@H]1[C@@H](C)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O[C@]2([H])O[C@@H](C)[C@H](O[C@]3([H])OC[C@@H](O[C@]4([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O[C@]3([H])OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@H]1O)c1ccc(OC)cc1	C74H110O35	InChI=1S/C74H110O35/c1-31-54(104-43(80)16-11-33-9-12-34(96-8)13-10-33)52(89)57(107-63-53(90)56(106-65-58(91)74(95,29-78)30-98-65)55(32(2)99-63)105-60-49(86)46(83)40(27-97-60)103-61-50(87)47(84)44(81)38(25-75)101-61)64(100-31)109-67(94)72-20-19-68(3,4)23-36(72)35-14-15-41-69(5)24-37(79)59(108-62-51(88)48(85)45(82)39(26-76)102-62)71(7,66(92)93)42(69)17-18-70(41,6)73(35,28-77)22-21-72/h9-14,16,31-32,36-42,44-65,75-79,81-91,95H,15,17-30H2,1-8H3,(H,92,93)/t31-,32+,36+,37+,38-,39-,40-,41-,42-,44+,45-,46+,47+,48+,49-,50-,51-,52+,53-,54+,55+,56+,57-,58+,59+,60+,61+,62+,63+,64+,65+,69-,70-,71+,72+,73+,74-/m1/s1	1559.64420	beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-3-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-alpha-L-mannopyranosyl-(1->2)-6-deoxy-1-O-[(2beta,3beta)-3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl]-4-O-[3-(4-methoxyphenyl)prop-2-enoyl]-beta-D-galactopyranose		chebi:35868	chebi:36087		pmid	8582013;	;formula	C74H110O35
chebi:93807				2-[4-[oxo(thiophen-2-yl)methyl]phenyl]propanoic acid methyl ester		274.337	C15H14O3S	CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2)C(=O)OC	XJKZZVPYOOIMPE-UHFFFAOYSA-N	InChI=1S/C15H14O3S/c1-10(15(17)18-2)11-5-7-12(8-6-11)14(16)13-4-3-9-19-13/h3-10H,1-2H3		chebi:76224		lincs	LSM-4332;	;formula	C15H14O3S
chebi:98355				N-[(2S,3R,6R)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide		InChI=1S/C27H36N2O6S/c1-34-22-7-10-24(11-8-22)36(32,33)28-25-12-9-23(35-26(25)19-30)18-27(31)29-15-13-21(14-16-29)17-20-5-3-2-4-6-20/h2-8,10-11,21,23,25-26,28,30H,9,12-19H2,1H3/t23-,25-,26-/m1/s1	COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	JXWMWOXWMMUZLT-LGPLSSKUSA-N	C27H36N2O6S	516.652				lincs	LSM-9734;	;formula	C27H36N2O6S
chebi:38108				azetidine-2-carboxylic acid		OC(=O)C1CCN1	101.10392	azetidine-2-carboxylic acid	InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)	IADUEWIQBXOCDZ-UHFFFAOYSA-N	C4H7NO2		chebi:33709	chebi:46891		wikipedia	Azetidine-2-carboxylic_acid;	;beilstein	108467	80680;	;hmdb	HMDB29615;	;pmid	19101705;	;formula	C4H7NO2
chebi:130475				LSM-42024		CN(C)CC(=O)N1CCCCN2[C@H](C1)[C@H]([C@H]2CO)C3=CC=C(C=C3)C=CC4=CC=CC=C4	ZAHXKZOKOUSJMC-RGSZASNESA-N	C27H35N3O2	433.587	InChI=1S/C27H35N3O2/c1-28(2)19-26(32)29-16-6-7-17-30-24(18-29)27(25(30)20-31)23-14-12-22(13-15-23)11-10-21-8-4-3-5-9-21/h3-5,8-15,24-25,27,31H,6-7,16-20H2,1-2H3/t24-,25-,27-/m1/s1				lincs	LSM-42024;	;formula	C27H35N3O2
chebi:133653				hydroperoxy-hydroxy-icosapentaenoate(1-)		hydroperoxy-hydroxy-eicosapentaenoate		chebi:62937		formula	
chebi:70006				3',5-dihydroxy-3,4',5',7-tetramethoxyflavone		374.34140	5-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one	InChI=1S/C19H18O8/c1-23-10-7-11(20)15-13(8-10)27-17(19(26-4)16(15)22)9-5-12(21)18(25-3)14(6-9)24-2/h5-8,20-21H,1-4H3	LLDTYMGZAXZDDU-UHFFFAOYSA-N	myricetin 3,7,3',4'-tetramethyl ether	C19H18O8	COc1cc(O)c2c(c1)oc(-c1cc(O)c(OC)c(OC)c1)c(OC)c2=O	5-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one		chebi:76875		cas	14290-57-4;	;reaxys	1406939;	;pmid	21265555;	;formula	C19H18O8;	;lipid_maps_instance	LMPK12112792
chebi:37484				dihydroxyanthraquinone		dihydroxyanthracene-9,10-dione	dihydroxy-9,10-anthraquinone	dihydroxyanthraquinone	C14H8O4	dihydroxy-9,10-anthracenedione		chebi:37485		cas	1322-60-7;	;formula	C14H8O4
chebi:125488				butanethioic acid S-[4-[(6S,10bR)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]phenyl] ester		InChI=1S/C22H25NOS/c1-2-6-22(24)25-17-12-10-16(11-13-17)20-15-23-14-5-9-21(23)19-8-4-3-7-18(19)20/h3-4,7-8,10-13,20-21H,2,5-6,9,14-15H2,1H3/t20-,21+/m0/s1	351.507	NFDUFLJCZCXASW-LEWJYISDSA-N	CCCC(=O)SC1=CC=C(C=C1)[C@@H]2CN3CCC[C@@H]3C4=CC=CC=C24	C22H25NOS				lincs	LSM-36987;	;formula	C22H25NOS
chebi:109477				2-[(4-fluorophenyl)hydrazo]-2-oxoacetic acid ethyl ester		QSWJAPATSOQZQJ-UHFFFAOYSA-N	InChI=1S/C10H11FN2O3/c1-2-16-10(15)9(14)13-12-8-5-3-7(11)4-6-8/h3-6,12H,2H2,1H3,(H,13,14)	C10H11FN2O3	CCOC(=O)C(=O)NNC1=CC=C(C=C1)F	226.205				lincs	LSM-20875;	;formula	C10H11FN2O3
chebi:121683				2-(1-methyl-4-oxo-3-furo[3,4]pyrrolo[3,5-c][1,2,4]triazinyl)-N-(3-phenylpropyl)propanamide		C21H22N4O3	QUWPWWKCQMOYAM-UHFFFAOYSA-N	CC1=NN(C(=O)C2=CC3=C(N12)C=CO3)C(C)C(=O)NCCCC4=CC=CC=C4	InChI=1S/C21H22N4O3/c1-14(20(26)22-11-6-9-16-7-4-3-5-8-16)25-21(27)18-13-19-17(10-12-28-19)24(18)15(2)23-25/h3-5,7-8,10,12-14H,6,9,11H2,1-2H3,(H,22,26)	378.425				lincs	LSM-33126;	;formula	C21H22N4O3
chebi:129065				1-[(1R)-2-[cyclopentyl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-cyclopropylethanone		InChI=1S/C27H35N3O4/c1-28-21-12-19(34-2)9-10-20(21)24-25(28)22(13-31)30(26(33)18-5-3-4-6-18)16-27(24)14-29(15-27)23(32)11-17-7-8-17/h9-10,12,17-18,22,31H,3-8,11,13-16H2,1-2H3/t22-/m0/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)CC5CC5)C(=O)C6CCCC6)CO	C27H35N3O4	465.586	BNKASBYUNURLAO-QFIPXVFZSA-N				lincs	LSM-40617;	;formula	C27H35N3O4
chebi:6442				Levomethadyl acetate hydrochloride		Orlaam (TN)	6-Dimethylamino-4,4-diphenyl-3-heptanol acetate hydrochloride	Levomethadyl acetate hydrochloride	C23H31NO2.HCl				cas	43033-72-3;	;kegg	D00840;	;formula	C23H31NO2.HCl
chebi:98514				N-[(4R,7R,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2,2,2-trifluoroethanesulfonamide		C26H40F3N3O5S	IQLGILJFFYEPBE-IECBHUPTSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3	InChI=1S/C26H40F3N3O5S/c1-18-13-32(14-20-8-6-5-7-9-20)19(2)16-37-23-11-10-21(30-38(34,35)17-26(27,28)29)12-22(23)25(33)31(3)15-24(18)36-4/h10-12,18-20,24,30H,5-9,13-17H2,1-4H3/t18-,19-,24+/m1/s1	563.675		chebi:24995		lincs	LSM-9893;	;formula	C26H40F3N3O5S
chebi:2946				azatadine		azatadinum	11-(1-Methyl-4-piperidinylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine	290.40210	SEBMTIQKRHYNIT-UHFFFAOYSA-N	CN1CCC(CC1)=C1c2ccccc2CCc2cccnc12	azatadine	11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine	InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3	azatadina	C20H22N2	6,11-Dihydro-11-(1-methyl-4-piperidylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine		chebi:32876		wikipedia	Azatadine;	;beilstein	889600;	;kegg	C07774	D07482;	;formula	C20H22N2;	;drugbank	DB00719;	;cas	3964-81-6;	;patent	US3326924	BE647043
chebi:73229				1,2-dihexadecanoyl-sn-glycero-3-phospho-D-myo-inositol		811.03190	dipalmitoyl-L-1-phosphatidyl-inositol	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	Phosphatidylinositol(16:0/16:0)	PIno(32:0)	1,2-dihexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	PI(16:0/16:0)	PIno(16:0/16:0)	Phosphatidylinositol(32:0)	PI(32:0)	InChI=1S/C41H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50)/t33-,36-,37-,38+,39-,40-,41-/m1/s1	Dipalmitoyl phosphatidylinositol	IBUKXRINTKQBRQ-KCKFLZCVSA-N	C41H79O13P	1,2-dipalmitoyl-sn-glycero-3-phospho-D-myo-inositol		chebi:64890		hmdb	HMDB09778;	;reaxys	2202713;	;metacyc	CPD66-45;	;formula	C41H79O13P;	;lipid_maps_instance	LMGP06010007
chebi:63574				phenyl N-formyl-L-methioninate		253.31700	InChI=1S/C12H15NO3S/c1-17-8-7-11(13-9-14)12(15)16-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,13,14)/t11-/m0/s1	C12H15NO3S	UEQOGNHVXVSEPC-NSHDSACASA-N	phenyl N-formyl-L-methioninate	N-formyl-L-methionine phenyl ester	CSCC[C@H](NC=O)C(=O)Oc1ccccc1		chebi:46874		pmid	8066444;	;formula	C12H15NO3S
chebi:132749				(S)-nandinine		InChI=1S/C19H19NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1	325.131	PQECCKIOFCWGRJ-HNNXBMFYSA-N	N12[C@](C3=C(CC1)C=C4C(=C3)OCO4)(CC5=C(C2)C(=C(C=C5)OC)O)[H]	(S)-nandinine	C19H19NO4				pmid	17250743	21094631;	;formula	C19H19NO4
chebi:43373				(5-fluoro-2-\{[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]carbamoyl\}phenoxy)acetic acid		C17H10F4N2O4S	[5-FLUORO-2-({[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]AMINO}CARBONYL)PHENOXY]ACETIC ACID	414.33199	(5-fluoro-2-{[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]carbamoyl}phenoxy)acetic acid		chebi:29347		pdbechem	ID5;	;formula	C17H10F4N2O4S
chebi:67389				pterolinus G		COc1ccc(cc1O)[C@H](C=C)c1cc(O)c(OC)cc1O	DYMCNECXSJAXPB-NSHDSACASA-N	InChI=1S/C17H18O5/c1-4-11(10-5-6-16(21-2)14(19)7-10)12-8-15(20)17(22-3)9-13(12)18/h4-9,11,18-20H,1H2,2-3H3/t11-/m0/s1	C17H18O5	2-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-yl]-5-methoxybenzene-1,4-diol	302.32180		chebi:35618		reaxys	21548610;	;formula	C17H18O5;	;pmid	21488654
chebi:96282				N-[[(4S,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(2-pyridinyl)acetamide		C22H28BrN3O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)C(=O)CC3=CC=CC=N3)[C@@H](C)CO	InChI=1S/C22H28BrN3O5S/c1-15-12-26(16(2)14-27)32(29,30)21-8-7-17(23)10-19(21)31-20(15)13-25(3)22(28)11-18-6-4-5-9-24-18/h4-10,15-16,20,27H,11-14H2,1-3H3/t15-,16-,20-/m0/s1	526.445	VNTYMDDKAMTNEX-FTRWYGJKSA-N		chebi:35618		lincs	LSM-7661;	;formula	C22H28BrN3O5S
chebi:80123				Lipomycin		587.70100	ALLWPCYJUTZQBK-JGYQNBBASA-N	InChI=1S/C32H45NO9/c1-19(2)31(42-27-18-25(35)29(38)22(5)41-27)21(4)17-20(3)13-11-9-7-8-10-12-14-24(34)28-30(39)23(15-16-26(36)37)33(6)32(28)40/h7-14,17,19,21-23,25,27,29,31,35,38-39H,15-16,18H2,1-6H3,(H,36,37)/b9-7+,10-8+,13-11+,14-12+,20-17+/t21?,22-,23?,25+,27+,29-,31?/m1/s1	CC(C)C(O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)\\C=C(C)\\C=C\\C=C\\C=C\\C=C\\C(=O)C1=C(O)C(CCC(O)=O)N(C)C1=O	C32H45NO9	alpha-Lipomycin				kegg	C15842;	;formula	C32H45NO9
chebi:60597				eosin 5-isothiocyanate		2',4',5',7'-tetrabromo-3',6'-dihydroxy-5-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one	Eosin isothiocyanate	XHXYXYGSUXANME-UHFFFAOYSA-N	EITC	Eosine-5-isothiocyanate	Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C22OC(=O)c3cc(ccc23)N=C=S)c1Br	704.96500	InChI=1S/C21H7Br4NO5S/c22-12-4-10-18(14(24)16(12)27)30-19-11(5-13(23)17(28)15(19)25)21(10)9-2-1-7(26-6-32)3-8(9)20(29)31-21/h1-5,27-28H	C21H7Br4NO5S		chebi:31624		cas	60520-47-0;	;beilstein	8369978;	;pmid	20371259;	;formula	C21H7Br4NO5S
chebi:117867				N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		InChI=1S/C30H43N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h6-8,12-15,17,21-23,28,34H,9-11,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23+,28-/m0/s1	LQSMEYMBJWSEPC-FPZRTEDSSA-N	C30H43N3O5	525.681	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-29316;	;formula	C30H43N3O5
chebi:97755				(3R,6aR,8R,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		501.548	COC1=CC=CC=C1CNC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)NC4=CC=C(C=C4)F)O	C26H32FN3O6	ADXBMBRYFBFALA-AZKZNFPZSA-N	InChI=1S/C26H32FN3O6/c1-34-23-5-3-2-4-17(23)13-28-25(32)12-21-10-11-22-24(36-21)16-35-15-20(31)14-30(22)26(33)29-19-8-6-18(27)7-9-19/h2-9,20-22,24,31H,10-16H2,1H3,(H,28,32)(H,29,33)/t20-,21-,22-,24+/m1/s1				lincs	LSM-9134;	;formula	C26H32FN3O6
chebi:65897				flavaspidic acid AB		CCCC(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)c1O	InChI=1S/C22H26O8/c1-6-7-13(24)15-17(26)9(2)16(25)11(18(15)27)8-12-19(28)14(10(3)23)21(30)22(4,5)20(12)29/h25-27,29-30H,6-8H2,1-5H3	418.43700	XRWVZSPWRNDJNS-UHFFFAOYSA-N	C22H26O8		chebi:55380	chebi:51867	chebi:76224		chemspider	23275362;	;pmid	12951487;	;formula	C22H26O8;	;reaxys	2067974
chebi:51564				potassium tetrachloroaurate		potassium tetrachloridoaurate(1-)	[K+].Cl[Au-](Cl)(Cl)Cl	InChI=1S/Au.4ClH.K/h;4*1H;/q+3;;;;;+1/p-4	AuCl4K	JMONCQYBAMKVQQ-UHFFFAOYSA-J	K[AuCl4]	potassium tetrachloridoaurate	potassium tetrachloridoaurate(III)	potassium tetrachloroaurate(III)	377.87565	potassium tetrachloroaurate(1-)				cas	13682-61-6;	;gmelin	17551;	;formula	AuCl4K
chebi:118421				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3-oxanyl]cyclopropanecarboxamide		C18H25N3O4	C1C[C@@H]([C@H](O[C@@H]1CC(=O)NCC2=CC=NC=C2)CO)NC(=O)C3CC3	JWFDGUDYVUNEGC-HRCADAONSA-N	347.409	InChI=1S/C18H25N3O4/c22-11-16-15(21-18(24)13-1-2-13)4-3-14(25-16)9-17(23)20-10-12-5-7-19-8-6-12/h5-8,13-16,22H,1-4,9-11H2,(H,20,23)(H,21,24)/t14-,15-,16+/m0/s1				lincs	LSM-29870;	;formula	C18H25N3O4
chebi:73232				ethylpyrazine		FEMA 3281	InChI=1S/C6H8N2/c1-2-6-5-7-3-4-8-6/h3-5H,2H2,1H3	2-ethylpyrazine	KVFIJIWMDBAGDP-UHFFFAOYSA-N	CCc1cnccn1	108.14110	FEMA No. 3281	C6H8N2	2-ethyl-1,4-diazine				beilstein	108200;	;hmdb	HMDB31849;	;formula	C6H8N2;	;cas	13925-00-3;	;patent	EP2425720;	;pmid	21613503	10552811	23745606;	;reaxys	108200
chebi:120529				1-(4-bromophenyl)-N-(3,4-dichlorophenyl)-5-oxo-3-pyrrolidinecarboxamide		C1C(CN(C1=O)C2=CC=C(C=C2)Br)C(=O)NC3=CC(=C(C=C3)Cl)Cl	428.107	InChI=1S/C17H13BrCl2N2O2/c18-11-1-4-13(5-2-11)22-9-10(7-16(22)23)17(24)21-12-3-6-14(19)15(20)8-12/h1-6,8,10H,7,9H2,(H,21,24)	C17H13BrCl2N2O2	SNHAEGZLEDKSQX-UHFFFAOYSA-N				lincs	LSM-31972;	;formula	C17H13BrCl2N2O2
chebi:116952				4-[[[3-(4-morpholinylsulfonyl)phenyl]-oxomethyl]amino]benzoic acid ethyl ester		CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCOCC3	C20H22N2O6S	RSSPJPHEDLPYAN-UHFFFAOYSA-N	InChI=1S/C20H22N2O6S/c1-2-28-20(24)15-6-8-17(9-7-15)21-19(23)16-4-3-5-18(14-16)29(25,26)22-10-12-27-13-11-22/h3-9,14H,2,10-13H2,1H3,(H,21,23)	418.465		chebi:22702		lincs	LSM-28401;	;formula	C20H22N2O6S
chebi:58802				5-amino-2-oxopentanoic acid zwitterion		131.12990	BWHGMFYTDQEALD-UHFFFAOYSA-N	5-ammonio-2-oxopentanoate	C5H9NO3	InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)	[NH3+]CCCC(=O)C([O-])=O	5-azaniumyl-2-oxopentanoate				formula	C5H9NO3
chebi:60270				caesium ion		Cs	cesium ion				formula	Cs
chebi:83438				1-(5-isoquinolinesulfonyl)-2-methylpiperazine		H 7	BDVFVCGFMNCYPV-UHFFFAOYSA-N	H7	H-7	CC1CNCCN1S(=O)(=O)c1cccc2cnccc12	291.36900	C14H17N3O2S	InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3	5-[(2-methylpiperazin-1-yl)sulfonyl]isoquinoline		chebi:46918		cas	84477-87-2;	;lincs	LSM-5082;	;reaxys	5482740;	;formula	C14H17N3O2S
chebi:114839				6-[3-(3,4-dimethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-5-ylidene]-1-cyclohexa-2,4-dienone		347.368	InChI=1S/C20H17N3O3/c1-25-18-8-7-13(11-19(18)26-2)15-12-21-23-10-9-16(22-20(15)23)14-5-3-4-6-17(14)24/h3-12,21H,1-2H3	BOTIEDLUALDKKH-UHFFFAOYSA-N	C20H17N3O3	COC1=C(C=C(C=C1)C2=CNN3C2=NC(=C4C=CC=CC4=O)C=C3)OC		chebi:51681		lincs	LSM-26301;	;formula	C20H17N3O3
chebi:48086				propyne		MWWATHDPGQKSAR-UHFFFAOYSA-N	C3H4	CC#C	allylene	1-propyne	methylacetylene	InChI=1S/C3H4/c1-3-2/h1H,2H3	methyl acetylene	40.06386	propine	prop-1-yne		chebi:22339	chebi:73477		beilstein	878138;	;cas	74-99-7;	;formula	C3H4
chebi:17257		chebi:13914	chebi:3124	chebi:22898		bis-gamma-glutamylcystine		C16H26N4O10S2	NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(O)=O)C(O)=O)C(O)=O)C(O)=O	Oxidized gamma-glutamylcysteine	Bis-gamma-L-glutamyl-L-cystine	498.52800	InChI=1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)	5,5'-{disulfanediylbis[(1-carboxyethane-2,1-diyl)imino]}bis(2-amino-5-oxopentanoic acid)	GOZJYXJJQVGDOJ-UHFFFAOYSA-N	Oxidized gamma-L-glutamyl-L-cysteine	Bis-gamma-glutamylcystine		chebi:24195		kegg	C03646;	;formula	C16H26N4O10S2
chebi:58594		chebi:59507		gibberellin A8(1-)		363.38170	C19H23O7	gibberellin A8	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)[C@@H](O)C[C@@]21OC3=O	2beta,3beta,7alpha-trihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate	(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylate	WZRRJZYYGOOHRC-UQJCXHNCSA-M	InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1		chebi:59139		formula	C19H23O7
chebi:101996				N-[(5S,6R,9S)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		DDFXZAACYDZOLE-YDIMBITNSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3	495.677	InChI=1S/C25H41N3O5S/c1-18-14-28(15-20-9-7-6-8-10-20)19(2)17-33-23-13-21(26-34(5,30)31)11-12-22(23)25(29)27(3)16-24(18)32-4/h11-13,18-20,24,26H,6-10,14-17H2,1-5H3/t18-,19+,24-/m1/s1	C25H41N3O5S		chebi:24995		lincs	LSM-13357;	;formula	C25H41N3O5S
chebi:101657				N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(phenylmethyl)sulfonylamino]-2-oxanyl]ethyl]cyclobutanecarboxamide		InChI=1S/C20H30N2O5S/c23-13-19-18(22-28(25,26)14-15-5-2-1-3-6-15)10-9-17(27-19)11-12-21-20(24)16-7-4-8-16/h1-3,5-6,16-19,22-23H,4,7-14H2,(H,21,24)/t17-,18+,19-/m0/s1	FGKXCNJDDMNFOM-OTWHNJEPSA-N	C20H30N2O5S	C1CC(C1)C(=O)NCC[C@@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)CC3=CC=CC=C3	410.529				lincs	LSM-13020;	;formula	C20H30N2O5S
chebi:20652				5alpha-ergostane		5alpha-ergostane	ergostane	C28H50	WAAWMJYYKITCGF-WTPIMUJOSA-N	[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@H](C)C(C)C	InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21+,22+,23-,24+,25-,26-,27-,28+/m0/s1	386.69660		chebi:35512		beilstein	3203417;	;cas	511-20-6;	;formula	C28H50
chebi:110049				(2R)-2-[(4S,5R)-8-(1-cyclopentenyl)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C26H40N2O5S	492.673	WLSSZJWPMNLWIC-DFIYOIEZSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)CC4CCOCC4)[C@H](C)CO	InChI=1S/C26H40N2O5S/c1-19-15-28(20(2)18-29)34(30,31)26-9-8-23(22-6-4-5-7-22)14-24(26)33-25(19)17-27(3)16-21-10-12-32-13-11-21/h6,8-9,14,19-21,25,29H,4-5,7,10-13,15-18H2,1-3H3/t19-,20+,25-/m0/s1		chebi:35618		lincs	LSM-21476;	;formula	C26H40N2O5S
chebi:115330				1-(3-fluorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		BCUUTPUMPAWJAT-DGGJZMOXSA-N	472.553	InChI=1S/C25H33FN4O4/c1-16-13-29(3)17(2)15-34-22-10-9-20(12-21(22)24(31)30(4)14-23(16)33-5)28-25(32)27-19-8-6-7-18(26)11-19/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17+,23+/m1/s1	C25H33FN4O4	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-26787;	;formula	C25H33FN4O4
chebi:66945				4-nitro-6-oxohepta-2,4-dienedioate		WQSLVSOAROUIFS-MVJNYCIBSA-L	(2E,4E)-4-nitro-6-oxohepta-2,4-dienedioate	InChI=1S/C7H5NO7/c9-5(7(12)13)3-4(8(14)15)1-2-6(10)11/h1-3H,(H,10,11)(H,12,13)/p-2/b2-1+,4-3+	C7H3NO7	213.10120	4-nitro-6-oxohepta-2,4-dienedioate	[O-]C(=O)\\C=C\\C(=C/C(=O)C([O-])=O)[N+]([O-])=O		chebi:28965		pmid	20081004;	;formula	C7H3NO7
chebi:59644				oxo fatty acid		oxo fatty acids		chebi:35366	chebi:25754		pmid	8454196	8638935	6434570
chebi:119931				LSM-31374		InChI=1S/C25H26N2O5S2/c1-10(2)8-14(24(30)31)27-22(28)17-12-9-13(18(17)23(27)29)19-16(12)15(11-6-4-3-5-7-11)20-21(33-19)26-25(32)34-20/h3-7,10,12-19H,8-9H2,1-2H3,(H,26,32)(H,30,31)	C25H26N2O5S2	IVPGAULDPUIBKM-UHFFFAOYSA-N	498.617	CC(C)CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C4C3C(C5=C(S4)NC(=O)S5)C6=CC=CC=C6				lincs	LSM-31374;	;formula	C25H26N2O5S2
chebi:52870				malachite green isothiocyanate cation		WAGQVEJKLAIRPI-UHFFFAOYSA-N	C24H24N3S	InChI=1S/C24H24N3S/c1-26(2)22-13-7-19(8-14-22)24(18-5-11-21(12-6-18)25-17-28)20-9-15-23(16-10-20)27(3)4/h5-16H,1-4H3/q+1	N-(4-{[4-(dimethylamino)phenyl](4-isothiocyanatophenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium	malachite green isothiocyanate(1+)	CN(C)c1ccc(cc1)C(c1ccc(cc1)N=C=S)=C1C=CC(C=C1)=[N+](C)C	386.53200		chebi:32876		beilstein	6938342;	;formula	C24H24N3S
chebi:130455				LSM-42004		InChI=1S/C22H29N3O5/c1-14-21(26)24(2)10-9-16-6-8-19(28-4)20(30-16)13-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16-,19-,20-/m1/s1	QGQQBUILFZGYME-BGRCLHOASA-N	415.484	C[C@@H]1C(=O)N(CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	C22H29N3O5		chebi:24995		lincs	LSM-42004;	;formula	C22H29N3O5
chebi:85561				lysophosphatidylcholine 28:0		C36H74NO7P	663.949022	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	LPC 28:0	montanoyl-sn-glycero-3-phosphocholine	LysoPC(28:0)	octacosanoyl-sn-glycero-3-phosphocholine	lysophosphatidylcholine(28:0)	LPC(28:0)	LyPC(28:0)		chebi:60479		formula	C36H74NO7P
chebi:63040				ammonium iodide		azanium iodide	Ammoniumiodid	H4IN	InChI=1S/HI.H3N/h1H;1H3	144.94290	[NH4+].[I-]	UKFWSNCTAHXBQN-UHFFFAOYSA-N	ammonium iodide				cas	12027-06-4;	;reaxys	15705643;	;formula	H4IN
chebi:73760				1,2-dimethylhydrazine(2+)		62.11420	HINNVIATDCXOGW-UHFFFAOYSA-N	1,2-dimethyldiazanediium	C[NH2+][NH2+]C	InChI=1S/C2H10N2/c1-3-4-2/h3-4H2,1-2H3/q+2	C2H10N2				formula	C2H10N2
chebi:48669		chebi:48421	chebi:40715	chebi:32252		tranexamic acid		GYDJEQRTZSCIOI-LJGSYFOKSA-N	trans-4-(aminomethyl)cyclohexanecarboxylic acid	trans-Tranexamic acid	C8H15NO2	Tranhexamic acid	Cyklokapron	157.21024	NC[C@H]1CC[C@@H](CC1)C(O)=O	TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CARBOXYLIC ACID	Tranexamic acid	acide tranexamique	tranexmic acid	InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-	acidum tranexamicum	acido tranexamico	Trans AMCHA	tranexamic acid	Tranexamsaeure	trans-Amcha		chebi:25384		wikipedia	Tranexamic_Acid;	;cas	1197-18-8;	;pdbechem	AMH;	;kegg	D01136;	;formula	C8H15NO2;	;drugbank	DB00302;	;beilstein	2207452;	;patent	US3499925	NL6503605
chebi:36494		chebi:23068	chebi:3549		ceramide 2-aminoethylphosphonate		ceramide ciliatine	Ceramide ciliatine	433.543	ceramide 2-aminoethylphosphonates	Ceramide 2-aminoethylphosphonate	C21H42N2O5PR	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(=O)CCN)NC([*])=O				kegg	C05681;	;formula	C21H42N2O5PR
chebi:97851				N-[(2R,3S)-4-[[(2R)-1-hydroxypropan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2-methoxy-3-methylbutyl]-N-methyloxane-4-carboxamide		503.556	NYUANTAUILYKHE-FVJLSDCUSA-N	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@H](CN(C)C(=O)C2CCOCC2)OC	C24H36F3N3O5	InChI=1S/C24H36F3N3O5/c1-16(21(34-4)14-29(3)22(32)18-9-11-35-12-10-18)13-30(17(2)15-31)23(33)28-20-7-5-19(6-8-20)24(25,26)27/h5-8,16-18,21,31H,9-15H2,1-4H3,(H,28,33)/t16-,17+,21-/m0/s1				lincs	LSM-9230;	;formula	C24H36F3N3O5
chebi:114301				2-(methylthio)-3-pyridinecarboxylic acid [2-[2-(4-morpholinyl)-5-(trifluoromethyl)anilino]-2-oxoethyl] ester		CSC1=C(C=CC=N1)C(=O)OCC(=O)NC2=C(C=CC(=C2)C(F)(F)F)N3CCOCC3	455.453	YXUGALMTAJORPL-UHFFFAOYSA-N	InChI=1S/C20H20F3N3O4S/c1-31-18-14(3-2-6-24-18)19(28)30-12-17(27)25-15-11-13(20(21,22)23)4-5-16(15)26-7-9-29-10-8-26/h2-6,11H,7-10,12H2,1H3,(H,25,27)	C20H20F3N3O4S				lincs	LSM-25761;	;formula	C20H20F3N3O4S
chebi:57537				N-acylneuraminate 9-phosphate(3-)		an N-acylneuraminate 9-phosphate	C10H14NO12PR	N-acylneuraminic acid 9-phosphate dianion	[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC([*])=O)C([O-])=O)[C@H](O)[C@H](O)COP([O-])([O-])=O	371.19140	N-acylneuraminate 9-phosphate trianion				formula	C10H14NO12PR
chebi:107256				3-[4-[4-oxo-5-(thiophen-2-ylmethylidene)-2-thiazolyl]-1-piperazinyl]propanenitrile		332.446	C15H16N4OS2	C1CN(CCN1CCC#N)C2=NC(=O)C(=CC3=CC=CS3)S2	KOPHRAJFSWLCSC-UHFFFAOYSA-N	InChI=1S/C15H16N4OS2/c16-4-2-5-18-6-8-19(9-7-18)15-17-14(20)13(22-15)11-12-3-1-10-21-12/h1,3,10-11H,2,5-9H2				lincs	LSM-18610;	;formula	C15H16N4OS2
chebi:26642				selenous acid		selenous acid	MCAHWIHFGHIESP-UHFFFAOYSA-N	InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)	selenige Saeure	O[Se](O)=O	[SeO(OH)2]	selenious acid	128.97408	dihydroxidooxidoselenium	H2O3Se				cas	7783-00-8;	;gmelin	25856;	;formula	H2O3Se
chebi:111299				4-butyl-3-(4-chloro-1,5-dimethyl-3-pyrazolyl)-1H-1,2,4-triazole-5-thione		MLVYDAMMAXVCIA-UHFFFAOYSA-N	285.798	CCCCN1C(=NNC1=S)C2=NN(C(=C2Cl)C)C	InChI=1S/C11H16ClN5S/c1-4-5-6-17-10(13-14-11(17)18)9-8(12)7(2)16(3)15-9/h4-6H2,1-3H3,(H,14,18)	C11H16ClN5S				lincs	LSM-22755;	;formula	C11H16ClN5S
chebi:9111				Senkirkine		InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6-/t12-,15-,19-/m1/s1	HPDHKHMHQGCNPE-QLJRNOHWSA-N	C\\C=C1\\C[C@@H](C)[C@@](C)(O)C(=O)OC\\C2=C\\CN(C)CC[C@@H](OC1=O)C2=O	365.422	C19H27NO6	Senkirkine		chebi:25106		cas	2318-18-5;	;kegg	C10396;	;knapsack	C00002119;	;formula	C19H27NO6
chebi:94244				2-[4-oxo-5-[[1-phenyl-3-[4-(1-piperidinylsulfonyl)phenyl]-4-pyrazolyl]methylidene]-2-sulfanylidene-3-thiazolidinyl]ethanesulfonic acid		CULPOYNTOOOYIX-UHFFFAOYSA-N	618.773	InChI=1S/C26H26N4O6S4/c31-25-23(38-26(37)29(25)15-16-39(32,33)34)17-20-18-30(21-7-3-1-4-8-21)27-24(20)19-9-11-22(12-10-19)40(35,36)28-13-5-2-6-14-28/h1,3-4,7-12,17-18H,2,5-6,13-16H2,(H,32,33,34)	C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C3=NN(C=C3C=C4C(=O)N(C(=S)S4)CCS(=O)(=O)O)C5=CC=CC=C5	C26H26N4O6S4				lincs	LSM-4867;	;formula	C26H26N4O6S4
chebi:98016				N-[(2R,3R)-4-[[(2S)-1-hydroxypropan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2-methoxy-3-methylbutyl]-N-methyloxane-4-carboxamide		503.556	C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@H](CN(C)C(=O)C2CCOCC2)OC	C24H36F3N3O5	InChI=1S/C24H36F3N3O5/c1-16(21(34-4)14-29(3)22(32)18-9-11-35-12-10-18)13-30(17(2)15-31)23(33)28-20-7-5-19(6-8-20)24(25,26)27/h5-8,16-18,21,31H,9-15H2,1-4H3,(H,28,33)/t16-,17+,21+/m1/s1	NYUANTAUILYKHE-WWMYMODYSA-N				lincs	LSM-9395;	;formula	C24H36F3N3O5
chebi:107547				1-[[5-(2,5-dichlorophenyl)-2-furanyl]methylideneamino]-3-prop-2-enylthiourea		C=CCNC(=S)NN=CC1=CC=C(O1)C2=C(C=CC(=C2)Cl)Cl	LSMIXSYAXJNILX-UHFFFAOYSA-N	InChI=1S/C15H13Cl2N3OS/c1-2-7-18-15(22)20-19-9-11-4-6-14(21-11)12-8-10(16)3-5-13(12)17/h2-6,8-9H,1,7H2,(H2,18,20,22)	354.256	C15H13Cl2N3OS		chebi:23697		lincs	LSM-18903;	;formula	C15H13Cl2N3OS
chebi:65639				cladoniamide G		InChI=1S/C21H15Cl2N3O4/c1-24-19(27)21(29)15-11-7-9(22)3-5-13(11)25-16(15)17-18(30-2)12-8-10(23)4-6-14(12)26(17)20(21)28/h3-8,25,29H,1-2H3,(H,24,27)/t21-/m1/s1	IHIARQAFKOOAQT-OAQYLSRUSA-N	C21H15Cl2N3O4	444.26800	(7R)-2,9-dichloro-7-hydroxy-13-methoxy-N-methyl-6-oxo-7,12-dihydro-6H-pyrido[1,2-a:3,4-b']diindole-7-carboxamide	CNC(=O)[C@@]1(O)C(=O)n2c(-c3[nH]c4ccc(Cl)cc4c13)c(OC)c1cc(Cl)ccc21		chebi:24995	chebi:83956	chebi:37622	chebi:26878		reaxys	19021252;	;formula	C21H15Cl2N3O4;	;pmid	23413919	18646774	21876764
chebi:46734				germacradienol		ZVZPKUXZGROCDB-IFRRKGDKSA-N	C15H26O	C[C@H]1CC\\C=C(C)\\CC[C@H](\\C=C\\1)C(C)(C)O	(1E,4S,5E,7R)-germacra-1(10),5-dien-11-ol	2-[(1R,2E,4S,7E)-4,8-dimethylcyclodeca-2,7-dien-1-yl]propan-2-ol	222.36634	InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,11,13-14,16H,5,7-8,10H2,1-4H3/b11-9+,12-6+/t13-,14+/m0/s1				beilstein	7635945;	;pmid	16787064;	;formula	C15H26O
chebi:127883				1-cyclohexyl-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		InChI=1S/C36H46N4O5/c1-25-21-40(26(2)24-41)35(42)31-15-10-16-32(38-36(43)37-28-11-6-4-7-12-28)34(31)45-33(25)23-39(3)22-27-17-19-30(20-18-27)44-29-13-8-5-9-14-29/h5,8-10,13-20,25-26,28,33,41H,4,6-7,11-12,21-24H2,1-3H3,(H2,37,38,43)/t25-,26-,33+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	614.776	ANNRRBNONSWPEH-ZJDJHBDQSA-N	C36H46N4O5		chebi:35618		lincs	LSM-39439;	;formula	C36H46N4O5
chebi:114049				N-[[(2S,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide		C22H28BrN3O5S	InChI=1S/C22H28BrN3O5S/c1-14-5-7-18(8-6-14)32(29,30)25(4)12-20-15(2)11-26(16(3)13-27)22(28)19-9-17(23)10-24-21(19)31-20/h5-10,15-16,20,27H,11-13H2,1-4H3/t15-,16-,20-/m1/s1	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)Br)[C@H](C)CO	526.445	RBKHQDVGCDKRON-JXXFODFXSA-N		chebi:35358		lincs	LSM-25481;	;formula	C22H28BrN3O5S
chebi:123013				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		InChI=1S/C30H30F3N3O5/c31-30(32,33)19-6-8-20(9-7-19)35-29(39)36-21-10-11-25-23(14-21)24-15-22(40-26(17-37)28(24)41-25)16-27(38)34-13-12-18-4-2-1-3-5-18/h1-11,14,22,24,26,28,37H,12-13,15-17H2,(H,34,38)(H2,35,36,39)/t22-,24+,26+,28-/m1/s1	HHORGFBYQNPTJA-PWKYGKGFSA-N	569.573	C30H30F3N3O5	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCCC5=CC=CC=C5				lincs	LSM-34456;	;formula	C30H30F3N3O5
chebi:36105				(2R)-flavanone		(+)-(R)-2,3-dihydro-2-phenyl-4H-1-benzopyran	(2R)-2-phenyl-2,3-dihydro-4H-chromen-4-one	O=C1C[C@@H](Oc2ccccc12)c1ccccc1	C15H12O2	(R)-2-phenylchroman-4-one	InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m1/s1	224.25460	ZONYXWQDUYMKFB-OAHLLOKOSA-N		chebi:5070		beilstein	85289	5379357;	;reaxys	85289;	;formula	C15H12O2
chebi:89149				DG(18:3(9Z,12Z,15Z)/14:0/0:0)		InChI=1S/C35H62O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,33,36H,3-4,6,8-10,12,14-15,18-32H2,1-2H3/b7-5-,13-11-,17-16-/t33-/m0/s1	DAG(18:3w3/14:0)	DG(18:3n3/14:0)	JPQLQQYHEVIZEM-IRAKIBEVSA-N	(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	Diacylglycerol(32:3)	Diacylglycerol	Diglyceride	DG(18:3w3/14:0)	C35H62O5	562.865	DAG(18:3/14:0)	Diacylglycerol(18:3w3/14:0)	DAG(18:3n3/14:0)	1-alpha-Linolenoyl-2-myristoyl-sn-glycerol	DG(32:3)	1-a-Linolenoyl-2-myristoyl-sn-glycerol	DAG(32:3)	Diacylglycerol(18:3n3/14:0)	Diacylglycerol(18:3/14:0)	DG(18:3/14:0)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O		chebi:18035		hmdb	HMDB07298;	;pmid	20671299;	;formula	C35H62O5
chebi:31135				(E)-5-hydroxyconiferyl alcohol		196.19990	NPNAJGCZQBQWQZ-NSCUHMNNSA-N	InChI=1S/C10H12O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,11-13H,4H2,1H3/b3-2+	5-[(1E)-3-hydroxyprop-1-en-1-yl]-3-methoxybenzene-1,2-diol	C10H12O4	COc1cc(\\C=C\\CO)cc(O)c1O	(E)-5-hydroxyconiferyl alcohol		chebi:86068		hmdb	HMDB60398;	;pmid	14745009;	;formula	C10H12O4;	;reaxys	7281809
chebi:59377				acetyl-GPL-2		Mycobacterium avium serocomplex glycopeptidolipid	1556.00660	C81H142N4O24	InChI=1S/C81H142N4O24/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-43-46-59(87)48-61(88)84-60(47-58-44-41-40-42-45-58)76(95)85-62(77(96)83-51(3)75(94)82-50(2)49-101-78-67(93)71(98-11)68(97-10)55(7)105-78)52(4)102-80-72(65(91)63(89)53(5)104-80)109-79-66(92)70(64(90)54(6)103-79)108-81-74(100-13)73(99-12)69(56(8)106-81)107-57(9)86/h40-42,44-45,50-56,59-60,62-74,78-81,87,89-93H,14-39,43,46-49H2,1-13H3,(H,82,94)(H,83,96)(H,84,88)(H,85,95)/t50-,51+,52+,53-,54-,55-,56-,59?,60+,62+,63+,64-,65+,66+,67+,68-,69+,70+,71-,72+,73+,74-,78?,79-,80?,81-/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O	HIPHWDZPUSZGPV-FIUKSXRLSA-N		chebi:59375		pmid	2476400;	;formula	C81H142N4O24
chebi:105323				5-[[3-(difluoromethylthio)phenyl]methyl]-2-[2-(2-pyridinylmethylidene)hydrazinyl]-4-thiazolone		CIZCEUDVSNCUDP-UHFFFAOYSA-N	C1=CC=NC(=C1)C=NNC2=NC(=O)C(S2)CC3=CC(=CC=C3)SC(F)F	C17H14F2N4OS2	InChI=1S/C17H14F2N4OS2/c18-16(19)25-13-6-3-4-11(8-13)9-14-15(24)22-17(26-14)23-21-10-12-5-1-2-7-20-12/h1-8,10,14,16H,9H2,(H,22,23,24)	392.449		chebi:35683		lincs	LSM-16686;	;formula	C17H14F2N4OS2
chebi:103190				2-[(2S,4aR,12aR)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		InChI=1S/C31H32FN3O6S/c1-35-26-12-11-23(17-30(36)33-22-14-19-6-2-3-7-20(19)15-22)41-28(26)18-40-27-13-10-21(16-24(27)31(35)37)34-42(38,39)29-9-5-4-8-25(29)32/h2-10,13,16,22-23,26,28,34H,11-12,14-15,17-18H2,1H3,(H,33,36)/t23-,26+,28-/m0/s1	WCNQFBRPFNRKRV-AQHOXQCLSA-N	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4F)CC(=O)NC5CC6=CC=CC=C6C5	C31H32FN3O6S	593.668		chebi:35358		lincs	LSM-14535;	;formula	C31H32FN3O6S
chebi:118063				N-[3-(dimethylamino)propyl]-2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]acetamide		VFOAUUBLSWMNNG-ILXRZTDVSA-N	InChI=1S/C17H34N4O4/c1-12(2)19-17(24)20-14-7-6-13(25-15(14)11-22)10-16(23)18-8-5-9-21(3)4/h12-15,22H,5-11H2,1-4H3,(H,18,23)(H2,19,20,24)/t13-,14+,15+/m1/s1	CC(C)NC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CC(=O)NCCCN(C)C	358.477	C17H34N4O4				lincs	LSM-29512;	;formula	C17H34N4O4
chebi:38759				isocoumarin		3,4-Benzo-2-pyrone	InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H	IQZZFVDIZRWADY-UHFFFAOYSA-N	O=c1occc2ccccc12	1H-isochromen-1-one	C9H6O2	146.14270	1H-2-benzopyran-1-one		chebi:38758		cas	491-31-6;	;wikipedia	Isocoumarin;	;reaxys	114343;	;formula	C9H6O2
chebi:84293				dimethyldithiocarbamate		CN(C)C([S-])=S	InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)/p-1	120.21700	C3H6NS2	dimethyldithiocarbamic acid(1-)	MZGNSEAPZQGJRB-UHFFFAOYSA-M	dimethyldithiocarbamic acid anion		chebi:84292		formula	C3H6NS2
chebi:108707				N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide		InChI=1S/C30H43N3O6S/c1-21-17-33(22(2)20-34)30(35)26-11-8-12-27(31-40(36,37)25-15-13-24(38-4)14-16-25)29(26)39-28(21)19-32(3)18-23-9-6-5-7-10-23/h8,11-16,21-23,28,31,34H,5-7,9-10,17-20H2,1-4H3/t21-,22+,28-/m0/s1	VVRSDBHKTRDHNY-TYPXCFOJSA-N	573.746	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	C30H43N3O6S		chebi:35358		lincs	LSM-20106;	;formula	C30H43N3O6S
chebi:89982				8-Dehydrocholesterol		InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21,23-24,28H,6-8,10-17H2,1-5H3/t19-,21+,23-,24+,26+,27-/m1/s1	3b-Cholesta-5,8-dien-3-ol	384.639	(2S,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),7-dien-5-ol	VUKORTMHZDZZFR-BXAZICILSA-N	C27H44O	C1[C@@H](CC=2[C@](C1)(C3=C(CC2)[C@]4([C@](CC3)([C@](CC4)([C@H](C)CCCC(C)C)[H])C)[H])C)O				cas	70741-38-7;	;hmdb	HMDB02027;	;pmid	16761297	16435228	10947201	9266395	16231320;	;formula	C27H44O
chebi:48125				trihydrogensilicate(1-)		trihydrogen orthosilicate	KPJHDISCEXZBKC-UHFFFAOYSA-N	95.10692	InChI=1S/H3O4Si/c1-5(2,3)4/h1-3H/q-1	trihydrogensilicate	trihydrogen(tetraoxidosilicate)(1-)	O[Si](O)(O)[O-]	trihydrogen silicate	H3SiO4(-)	trihydroxidooxidosilicate(1-)	[SiO(OH)3](-)	H3O4Si				gmelin	2008;	;formula	H3O4Si
chebi:32019				Piromidic acid		C14H16N4O3	Piromidic acid				cas	19562-30-2;	;kegg	D01431;	;formula	C14H16N4O3
chebi:3745		chebi:47331		clindamycin		KDLRVYVGXIQJDK-NOWPCOIGSA-N	CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O	Clindamycin	7-CDL	InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1	methyl 7-chloro-6,7,8-trideoxy-6-({[(2S,4R)-1-methyl-4-propylpyrrolidin-2-yl]carbonyl}amino)-1-thio-D-glycero-alpha-D-galacto-octopyranoside	Methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-L-threo-alpha-D-galacto-octopyranoside	7(S)-Chloro-7-deoxylincomycin	Cleocin (TN)	C18H33ClN2O5S	424.98380		chebi:46770		wikipedia	Clindamycin;	;kegg	D00277	C13684	D02132	C06914;	;hmdb	HMDB15321;	;formula	C18H33ClN2O5S;	;cas	18323-44-9;	;drugbank	DB01190;	;pmid	18695329	24310902	11691576;	;reaxys	5624049
chebi:126962				N-[[(2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-3-fluorobenzamide		InChI=1S/C24H27FN2O2/c25-20-8-4-7-19(13-20)24(29)26-14-21-23(22(15-28)27-21)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h4-5,7-13,21-23,27-28H,1-3,6,14-15H2,(H,26,29)/t21-,22-,23-/m1/s1	394.483	C24H27FN2O2	YPZHFZOSOVXOQM-DNVJHFABSA-N	C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3CO)CNC(=O)C4=CC(=CC=C4)F				lincs	LSM-38525;	;formula	C24H27FN2O2
chebi:123535				N-[(2S,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide		C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	C23H31Cl2N3O4	InChI=1S/C23H31Cl2N3O4/c24-18-6-4-16(12-19(18)25)14-26-23(31)13-17-5-7-20(21(15-29)32-17)27-22(30)8-11-28-9-2-1-3-10-28/h4-7,12,17,20-21,29H,1-3,8-11,13-15H2,(H,26,31)(H,27,30)/t17-,20+,21-/m1/s1	FPUISOVZIDCXHC-JRGCBEDISA-N	484.417				lincs	LSM-34977;	;formula	C23H31Cl2N3O4
chebi:133843				7-deacetoxyyanuthone A		344.489	C22H32O3	DKOXVDVXOYHFHV-ITGDQCKOSA-N	InChI=1S/C22H32O3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-22-19(23)14-18(5)20(24)21(22)25-22/h8,10,12,14,20-21,24H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+/t20-,21-,22+/m1/s1	C/C(=C\\CC\\C(\\C)=C\\C[C@]12C(C=C([C@H]([C@H]1O2)O)C)=O)/CCC=C(C)C		chebi:133075		formula	C22H32O3
chebi:101500				2-[(2R,4aR,12aR)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		C30H34N4O6S	KPGMTKVYFCJESC-RJRADHEHSA-N	InChI=1S/C30H34N4O6S/c1-20-3-7-24(8-4-20)41(37,38)33-22-5-10-27-25(17-22)30(36)34(2)26-9-6-23(40-28(26)19-39-27)18-29(35)32-16-13-21-11-14-31-15-12-21/h3-5,7-8,10-12,14-15,17,23,26,28,33H,6,9,13,16,18-19H2,1-2H3,(H,32,35)/t23-,26-,28+/m1/s1	578.681	CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@@H](O4)CC(=O)NCCC5=CC=NC=C5)N(C3=O)C		chebi:35358		lincs	LSM-12863;	;formula	C30H34N4O6S
chebi:111392				N-[3-(1,3-benzothiazol-2-ylthio)-4-hydroxyphenyl]-4-chlorobenzenesulfonamide		LRNSEWVOKBURRE-UHFFFAOYSA-N	C1=CC=C2C(=C1)N=C(S2)SC3=C(C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)Cl)O	InChI=1S/C19H13ClN2O3S3/c20-12-5-8-14(9-6-12)28(24,25)22-13-7-10-16(23)18(11-13)27-19-21-15-3-1-2-4-17(15)26-19/h1-11,22-23H	C19H13ClN2O3S3	448.970		chebi:35683		lincs	LSM-22848;	;formula	C19H13ClN2O3S3
chebi:105200				2-methyl-3-phenyl-3H-1,5-benzodiazepin-4-amine		249.311	PQTNTLAURNVWGR-UHFFFAOYSA-N	InChI=1S/C16H15N3/c1-11-15(12-7-3-2-4-8-12)16(17)19-14-10-6-5-9-13(14)18-11/h2-10,15H,1H3,(H2,17,19)	CC1=NC2=CC=CC=C2N=C(C1C3=CC=CC=C3)N	C16H15N3				lincs	LSM-16563;	;formula	C16H15N3
chebi:109591				4-methyl-N-[2-[4-(2-methyl-1-oxopropyl)-1-piperazinyl]phenyl]benzamide		InChI=1S/C22H27N3O2/c1-16(2)22(27)25-14-12-24(13-15-25)20-7-5-4-6-19(20)23-21(26)18-10-8-17(3)9-11-18/h4-11,16H,12-15H2,1-3H3,(H,23,26)	365.470	IGHRTZWXWJQQTP-UHFFFAOYSA-N	CC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2N3CCN(CC3)C(=O)C(C)C	C22H27N3O2		chebi:22702		lincs	LSM-21019;	;formula	C22H27N3O2
chebi:115413				N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C)C	InChI=1S/C22H35N3O4/c1-7-8-21(26)23-17-9-10-19-18(11-17)22(27)25(5)13-20(28-6)15(2)12-24(4)16(3)14-29-19/h9-11,15-16,20H,7-8,12-14H2,1-6H3,(H,23,26)/t15-,16-,20-/m0/s1	C22H35N3O4	405.532	IKJJLFFXKGXEKB-FTRWYGJKSA-N		chebi:24995		lincs	LSM-26870;	;formula	C22H35N3O4
chebi:35657				potassium osmiamate		KNO3Os	potassium nitridotrioxidoosmate	potassium nitridotrioxidoosmate(VIII)	K[OsN(O)3]	InChI=1S/K.N.3O.Os/q+1;;;;-1;	GHMHNAKIJDYPIP-UHFFFAOYSA-N	291.33324	[K+].[O-][Os](=O)(=O)#N				gmelin	13067;	;formula	KNO3Os
chebi:113354				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3)[C@H](C)CO	C23H35N5O3	429.557	InChI=1S/C23H35N5O3/c1-18-13-27(19(2)16-29)23(30)10-7-11-28-21(12-24-25-28)17-31-22(18)15-26(3)14-20-8-5-4-6-9-20/h4-6,8-9,12,18-19,22,29H,7,10-11,13-17H2,1-3H3/t18-,19-,22-/m1/s1	AYVSZOBZIZEFEA-WOIUINJBSA-N		chebi:24995		lincs	LSM-24765;	;formula	C23H35N5O3
chebi:116822				LSM-28273		C23H26N4O3	NDJRQAYOONYZHS-UHFFFAOYSA-N	InChI=1S/C23H26N4O3/c1-28-17-7-5-16(6-8-17)20-15-21-24-19-4-2-3-18(19)22(27(21)25-20)26-11-9-23(10-12-26)29-13-14-30-23/h5-8,15H,2-4,9-14H2,1H3	COC1=CC=C(C=C1)C2=NN3C(=C2)N=C4CCCC4=C3N5CCC6(CC5)OCCO6	406.478				lincs	LSM-28273;	;formula	C23H26N4O3
chebi:66627				niruriside		1-O-acetyl-3,6-bis-O-[(2E)-3-phenylprop-2-enoyl]-beta-D-fructofuranosyl 2,4,6-tri-O-acetyl-beta-D-glucopyranoside	770.72990	InChI=1S/C38H42O17/c1-22(39)47-20-29-34(50-24(3)41)33(46)35(51-25(4)42)37(52-29)55-38(21-49-23(2)40)36(53-31(44)18-16-27-13-9-6-10-14-27)32(45)28(54-38)19-48-30(43)17-15-26-11-7-5-8-12-26/h5-18,28-29,32-37,45-46H,19-21H2,1-4H3/b17-15+,18-16+/t28-,29-,32-,33+,34-,35-,36+,37+,38+/m1/s1	KUZYDHCVYKUFKF-LPLPFJSBSA-N	C38H42O17	beta-D-(1-O-acetyl-3,6-O-trans-dicinnamoyl)fructofuranosyl alpha-D-(2,4,6-O-triacetyl)glucopyranoside	alpha-D-Glucopyranoside, 1-O-acetyl-3,6-bis-O-(1-oxo-3-phenyl-2-propenyl)-beta-D-fructofuranosyl, 2,4,6-triacetate, (E,E)-	CC(=O)OC[C@H]1O[C@@H](O[C@]2(COC(C)=O)O[C@H](COC(=O)\\C=C\\c3ccccc3)[C@@H](O)[C@@H]2OC(=O)\\C=C\\c2ccccc2)[C@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O		chebi:47622	chebi:36087		cas	173268-90-1;	;pmid	8991954;	;formula	C38H42O17
chebi:101253				(2S,3R,4R)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenyl-1-azetidinecarboxamide		InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16+,17-/m1/s1	C18H16FN3O2	325.338	C1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2C#N)C(=O)NC3=CC(=CC=C3)F)CO	NDKYDEPQZPJKDZ-IXDOHACOSA-N				lincs	LSM-12621;	;formula	C18H16FN3O2
chebi:83615				L-(R)-valifenalate		methyl (3R)-3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)-L-valyl]amino}propanoate	InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)/t15-,17+/m1/s1	DBXFMOWZRXXBRN-WBVHZDCISA-N	398.88100	COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1	C19H27ClN2O5		chebi:83613		formula	C19H27ClN2O5
chebi:16378		chebi:13066	chebi:21399		threo-3-methyl-L-aspartate(2-)		InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-2/t2-,3-/m0/s1	145.11342	C5H7NO4	(3S)-3-methyl-L-aspartate	L-threo-3-methylaspartate	C[C@@H]([C@H](N)C([O-])=O)C([O-])=O	LXRUAYBIUSUULX-HRFVKAFMSA-L	(2S,3S)-2-amino-3-methylbutanedioate		chebi:28965		formula	C5H7NO4
chebi:10217				cedrol		[H][C@@]12CC[C@@H](C)[C@@]11CC[C@@](C)(O)[C@H](C1)C2(C)C	Cedrol	8betaH-cedran-8-ol	[3R-(3alpha,3abeta,6alpha,7beta,8aalpha)]-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-ol	222.36630	C15H26O	alpha-cedrol	(+)-cedrol	InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1	SVURIXNDRWRAFU-OGMFBOKVSA-N	(8R)-cedran-8-ol		chebi:26878		beilstein	2206347;	;kegg	C09631;	;gmelin	605974;	;formula	C15H26O;	;cas	77-53-2;	;knapsack	C00003112
chebi:98766				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		InChI=1S/C25H30N4O4S/c1-15-12-26-16(2)14-33-20-11-17(9-10-18(20)25(31)29(3)13-21(15)32-4)27-23(30)24-28-19-7-5-6-8-22(19)34-24/h5-11,15-16,21,26H,12-14H2,1-4H3,(H,27,30)/t15-,16-,21-/m1/s1	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C	HNVRJEXAKGMODG-WHSLLNHNSA-N	482.597	C25H30N4O4S		chebi:24995		lincs	LSM-10145;	;formula	C25H30N4O4S
chebi:79704				11beta,12beta-Epoxypregn-4-ene-3,20-dione		InChI=1S/C21H28O3/c1-11(22)15-6-7-16-14-5-4-12-10-13(23)8-9-20(12,2)17(14)18-19(24-18)21(15,16)3/h10,14-19H,4-9H2,1-3H3/t14-,15+,16-,17+,18+,19+,20-,21+/m0/s1	328.44520	C21H28O3	CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H]3O[C@H]3[C@]12C	WHJDKVBASZLKNZ-LBZTYHDASA-N	11beta,12beta-Epoxyprogesterone				kegg	C15187;	;formula	C21H28O3
chebi:126594				[(3aR,4S,9bR)-8-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		InChI=1S/C26H27FN2O4S/c1-28-24-12-5-18(17-3-6-19(27)7-4-17)15-23(24)26-22(25(28)16-30)13-14-29(26)34(31,32)21-10-8-20(33-2)9-11-21/h3-12,15,22,25-26,30H,13-14,16H2,1-2H3/t22-,25-,26-/m1/s1	PQJWBSIFBZYFSG-DNRSQYFGSA-N	C26H27FN2O4S	482.569	CN1[C@@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CC=C(C=C4)F)S(=O)(=O)C5=CC=C(C=C5)OC)CO				lincs	LSM-38158;	;formula	C26H27FN2O4S
chebi:107359				N-(2-methoxyphenyl)-3-[[2-(4-oxo-1-cyclohexa-2,5-dienylidene)-3H-1,3,4-oxadiazol-5-yl]thio]propanamide		COC1=CC=CC=C1NC(=O)CCSC2=NNC(=C3C=CC(=O)C=C3)O2	C18H17N3O4S	FSPSCMPTPHAPAW-UHFFFAOYSA-N	371.412	InChI=1S/C18H17N3O4S/c1-24-15-5-3-2-4-14(15)19-16(23)10-11-26-18-21-20-17(25-18)12-6-8-13(22)9-7-12/h2-9,20H,10-11H2,1H3,(H,19,23)		chebi:13248		lincs	LSM-18713;	;formula	C18H17N3O4S
chebi:119675				4-[(4S,5S)-5-[[[(2-fluoroanilino)-oxomethyl]-methylamino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		InChI=1S/C31H37FN4O6S/c1-20-17-36(21(2)19-37)43(40,41)29-15-14-24(22-10-12-23(13-11-22)30(38)34(3)4)16-27(29)42-28(20)18-35(5)31(39)33-26-9-7-6-8-25(26)32/h6-16,20-21,28,37H,17-19H2,1-5H3,(H,33,39)/t20-,21+,28+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4F)[C@H](C)CO	CBIJUIOTIYQLMH-BALWLHIASA-N	C31H37FN4O6S	612.714				lincs	LSM-31120;	;formula	C31H37FN4O6S
chebi:128199				N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-[1-oxo-2-(3-pyridinyl)ethyl]-3-phenyl-2-azetidinyl]methyl]-2-methoxy-N-methylacetamide		397.468	InChI=1S/C22H27N3O4/c1-24(21(28)15-29-2)13-18-22(17-8-4-3-5-9-17)19(14-26)25(18)20(27)11-16-7-6-10-23-12-16/h3-10,12,18-19,22,26H,11,13-15H2,1-2H3/t18-,19+,22-/m1/s1	C22H27N3O4	CN(C[C@@H]1[C@H]([C@@H](N1C(=O)CC2=CN=CC=C2)CO)C3=CC=CC=C3)C(=O)COC	XFIZHOKMCRTVSA-XQBPLPMBSA-N				lincs	LSM-39754;	;formula	C22H27N3O4
chebi:36781				1-pyrrolinium		InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2/p+1	3,4-dihydro-2H-pyrrolium	1-pyrroline	C1CC=[NH+]C1	ZVJHJDDKYZXRJI-UHFFFAOYSA-O	70.11306	C4H8N		chebi:23763		formula	C4H8N
chebi:71428		chebi:8433		procarbazine hydrochloride		procarbazine monohydrochloride	2-(p-(Isopropylcarbamoyl)benzyl)-1-methylhydrazine hydrochloride	Cl.CNNCc1ccc(cc1)C(=O)NC(C)C	1-(p-Isopropylcarbamoylbenzyl)-2-methylhydrazine hydrochloride	1-Methyl-2-(p-isopropylcarbamoylbenzyl)hydrazine hydrochloride	InChI=1S/C12H19N3O.ClH/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;/h4-7,9,13-14H,8H2,1-3H3,(H,15,16);1H	Procarbazine HCl	1-Methyl-2-p-(isopropylcarbamoyl)benzohydrazine hydrochloride	N-Isopropyl-alpha-(2-methylhydrazino)-p-toluamide hydrochloride	C12H20ClN3O	N-Isopropyl-p-(2-methylhydrazinomethyl)benzamide hydrochloride	257.76000	DERJYEZSLHIUKF-UHFFFAOYSA-N	N-(1-methylethyl)-4-[(2-methylhydrazino)methyl]benzamide hydrochloride				kegg	D00478	C07376;	;formula	C12H20ClN3O;	;drugbank	DB01168;	;cas	366-70-1;	;patent	WO2005072705	WO2008100985	GB2480472;	;pmid	20412004	21863086	3079944	3185586	7416483	16690522	7022795	323527	21603918	1097949	62854	1209725	713008	2747729	3838228	3687991	4927302	7380952	7384804	843152	2607014	792579	641741;	;reaxys	4024454
chebi:118108				N-[3-(dimethylamino)propyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]acetamide		InChI=1S/C17H34N4O4/c1-12(2)19-17(24)20-14-7-6-13(25-15(14)11-22)10-16(23)18-8-5-9-21(3)4/h12-15,22H,5-11H2,1-4H3,(H,18,23)(H2,19,20,24)/t13-,14+,15+/m0/s1	VFOAUUBLSWMNNG-RRFJBIMHSA-N	CC(C)NC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CC(=O)NCCCN(C)C	358.477	C17H34N4O4				lincs	LSM-29557;	;formula	C17H34N4O4
chebi:82007				Chalcolactone		C[C@H]1C[C@@H](C)C(=O)\\C=C\\C=C\\[C@H](C)[C@@H](C)OC(=O)CC(=O)[C@H](C)[C@H]1O	350.44920	InChI=1S/C20H30O5/c1-12-8-6-7-9-17(21)13(2)10-14(3)20(24)15(4)18(22)11-19(23)25-16(12)5/h6-9,12-16,20,24H,10-11H2,1-5H3/b8-6+,9-7+/t12-,13+,14-,15-,16+,20-/m0/s1	LCZVAZIKJSPLAY-GLVZILGKSA-N	C20H30O5		chebi:25106		kegg	C18848;	;formula	C20H30O5
chebi:114589				4-[[5-(1,3-benzothiazol-2-yl)-2-thiophenyl]-oxomethyl]-1-piperazinecarboxaldehyde		357.453	TYLOIXLQVUJDOS-UHFFFAOYSA-N	C17H15N3O2S2	InChI=1S/C17H15N3O2S2/c21-11-19-7-9-20(10-8-19)17(22)15-6-5-14(23-15)16-18-12-3-1-2-4-13(12)24-16/h1-6,11H,7-10H2	C1CN(CCN1C=O)C(=O)C2=CC=C(S2)C3=NC4=CC=CC=C4S3				lincs	LSM-26051;	;formula	C17H15N3O2S2
chebi:64784		chebi:64895		[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA(4-)		InChI=1S/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t17-,19+,23+,24+,25-,29+/m0/s1	QRPFCCJPSQOMPY-WNZSEHGDSA-J	2-oxo-Delta(3)-4,5,5-trimethylcyclopentenylacetyl-coenzyme A	C31H44N7O18P3S	927.70300	CC1=CC(=O)[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)C1(C)C	2-oxo-Delta(3)-4,5,5-trimethylcyclopentenylacetyl-CoA	[(R)-2,2,3-trimethyl-2-oxocyclopent-3-en-1-yl]acetyl-coenzyme A(4-)	[(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA		chebi:58342		pmid	22267661;	;formula	C31H44N7O18P3S;	;metacyc	CPD-867
chebi:124191				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3,5-dimethyl-4-isoxazolesulfonamide		624.674	InChI=1S/C29H35F3N4O6S/c1-17-13-36(18(2)16-37)28(38)23-7-6-8-24(34-43(39,40)27-19(3)33-42-20(27)4)26(23)41-25(17)15-35(5)14-21-9-11-22(12-10-21)29(30,31)32/h6-12,17-18,25,34,37H,13-16H2,1-5H3/t17-,18+,25-/m0/s1	C29H35F3N4O6S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=C(ON=C3C)C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	PTCOJZLCRJVKMK-ATLLOTDBSA-N		chebi:35358		lincs	LSM-35633;	;formula	C29H35F3N4O6S
chebi:124689				4-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[[1-oxo-3-(1-piperidinyl)propyl]amino]ethyl]-3-oxanyl]benzamide		InChI=1S/C23H34FN3O4/c24-18-6-4-17(5-7-18)23(30)26-20-9-8-19(31-21(20)16-28)10-12-25-22(29)11-15-27-13-2-1-3-14-27/h4-7,19-21,28H,1-3,8-16H2,(H,25,29)(H,26,30)/t19-,20-,21+/m1/s1	C23H34FN3O4	C1CCN(CC1)CCC(=O)NCC[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CC=C(C=C3)F	435.533	WNYASTHCVUIKOZ-NJYVYQBISA-N				lincs	LSM-36131;	;formula	C23H34FN3O4
chebi:133683				2-isobutylthiazole		FEMA No. 3134	N1=C(SC=C1)CC(C)C	2-(2-methylpropyl)thiazole	InChI=1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3	141.235	CMPVUVUNJQERIT-UHFFFAOYSA-N	2-(2-methylpropyl)-1,3-thiazole	2-isobutyl-1,3-thiazole	C7H11NS	FEMA 3134				hmdb	HMDB31862;	;formula	C7H11NS;	;cas	18640-74-9;	;pmid	21436234	12537448	3245266	18459793	22998013	21536621	12358442	20492278;	;ymdb	YMDB01585;	;reaxys	507823
chebi:29310				dichlorine		InChI=1S/Cl2/c1-2	chlorine	ClCl	dichlorine	molecular chlorine	70.90540	Cl2	KZBUYRJDOAKODT-UHFFFAOYSA-N		chebi:33435		cas	7782-50-5;	;beilstein	3902968;	;gmelin	788;	;formula	Cl2
chebi:107900				N-(2,5-diethoxyphenyl)-2-[(3-methyl-2-imidazo[4,5-b]pyridinyl)thio]acetamide		CCOC1=CC(=C(C=C1)OCC)NC(=O)CSC2=NC3=C(N2C)N=CC=C3	DPFRLQUOOVXBLR-UHFFFAOYSA-N	InChI=1S/C19H22N4O3S/c1-4-25-13-8-9-16(26-5-2)15(11-13)21-17(24)12-27-19-22-14-7-6-10-20-18(14)23(19)3/h6-11H,4-5,12H2,1-3H3,(H,21,24)	C19H22N4O3S	386.470				lincs	LSM-19277;	;formula	C19H22N4O3S
chebi:33590				diborane(6)		27.66964	diborane	diborane(6)	InChI=1S/B2H6/c1-3-2-4-1/h1-2H2	KLDBIFITUCWVCC-UHFFFAOYSA-N	B2H6	[H][B]1([H])[H][B]([H])([H])[H]1	diboron hexahydride				cas	19287-45-7;	;gmelin	1295;	;formula	B2H6
chebi:66485				epi-silvestrol		methyl (1R,2R,3S,3aR,8bS)-6-({(2S,3R,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl}oxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylate	654.65770	GVKXFVCXBFGBCD-JRPGFILLSA-N	InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25+,26+,27+,29+,31+,32+,33-,34-/m0/s1	5'''-episilvestrol	[H][C@@]1(CO[C@@H](OC)[C@H](Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c3ccccc3)c3ccc(OC)cc3)c2)O1)[C@@H](O)CO	C34H38O13		chebi:25698	chebi:25248		reaxys	9977231;	;formula	C34H38O13;	;pmid	20939540	15132542
chebi:63990				6-epi-lipoxin A4		IXAQOQZEOGMIQS-UZDWIPAXSA-N	(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid	5S,6S,15S-trihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid	6S-LXA4	C20H32O5	epi-lipoxin A4	352.46510	epi-LXA4	InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1	5S,6S-Lipoxin A4	CCCCC[C@H](O)\\C=C\\C=C/C=C/C=C/[C@H](O)[C@@H](O)CCCC(O)=O		chebi:26208	chebi:6497	chebi:24654	chebi:15904		reaxys	4698642;	;formula	C20H32O5;	;lipid_maps_instance	LMFA03040003
chebi:78710				heptacosanoic acid		410.71650	VXZBFBRLRNDJCS-UHFFFAOYSA-N	Carboceric acid	InChI=1S/C27H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h2-26H2,1H3,(H,28,29)	heptacosanoic acid	C27:0	C27H54O2	CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O		chebi:27283	chebi:39418		pmid	24746767	7276981;	;hmdb	HMDB02063;	;formula	C27H54O2;	;lipid_maps_instance	LMFA01010027;	;cas	7138-40-1;	;reaxys	1800778;	;metacyc	CPD-7829
chebi:123536				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C22H31N5O5S/c1-25-14-21(23-16-25)33(30,31)24-19-8-7-18(32-20(19)15-28)13-22(29)27-11-9-26(10-12-27)17-5-3-2-4-6-17/h2-6,14,16,18-20,24,28H,7-13,15H2,1H3/t18-,19-,20+/m1/s1	CN1C=C(N=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)N3CCN(CC3)C4=CC=CC=C4	C22H31N5O5S	477.579	RVDWTGCIOVVFDR-AQNXPRMDSA-N				lincs	LSM-34978;	;formula	C22H31N5O5S
chebi:117628				(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		InChI=1S/C30H46N4O4/c1-22-18-34(23(2)21-35)30(36)27-17-26(32(4)5)10-11-28(27)38-24(3)9-7-8-16-37-29(22)20-33(6)19-25-12-14-31-15-13-25/h10-15,17,22-24,29,35H,7-9,16,18-21H2,1-6H3/t22-,23-,24+,29+/m0/s1	ZQLCRBSTGDSWQO-PHBCIFJZSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	C30H46N4O4	526.712		chebi:24995		lincs	LSM-29077;	;formula	C30H46N4O4
chebi:109337				2-oxo-N-[2-[(2-phenyl-1H-indol-3-yl)thio]ethyl]-1-benzopyran-3-carboxamide		C26H20N2O3S	FKIZCSAKSFIFST-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)SCCNC(=O)C4=CC5=CC=CC=C5OC4=O	InChI=1S/C26H20N2O3S/c29-25(20-16-18-10-4-7-13-22(18)31-26(20)30)27-14-15-32-24-19-11-5-6-12-21(19)28-23(24)17-8-2-1-3-9-17/h1-13,16,28H,14-15H2,(H,27,29)	440.516				lincs	LSM-20735;	;formula	C26H20N2O3S
chebi:128543				(1S)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-N1'-phenylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide		529.563	XRKPXLPYEZNIPA-XMMPIXPASA-N	C29H28FN5O4	InChI=1S/C29H28FN5O4/c1-39-21-11-12-22-23(13-21)33-26-24(14-36)35(28(38)32-20-9-7-18(30)8-10-20)17-29(25(22)26)15-34(16-29)27(37)31-19-5-3-2-4-6-19/h2-13,24,33,36H,14-17H2,1H3,(H,31,37)(H,32,38)/t24-/m1/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)C(=O)NC5=CC=CC=C5)C(=O)NC6=CC=C(C=C6)F)CO				lincs	LSM-40097;	;formula	C29H28FN5O4
chebi:73732				gadoteric acid		OC(=O)C[N+]12CC[N+]3(CC[N+]4(CC[N+](CC1)(CC([O-])=O)[Gd-]234)CC([O-])=O)CC([O-])=O	[2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl-kappa(4)N(1),N(4),N(7),N(10))tetraacetato(3-)]gadolinium	InChI=1S/C16H28N4O8.Gd/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3	gadoteric acid	Gd-DOTA	C16H25GdN4O8	GFSTXYOTEVLASN-UHFFFAOYSA-K	DOTA-Gd	558.64000				wikipedia	Gadoteric_acid;	;pmcid	PMC3106454;	;kegg	D08007;	;formula	C16H25GdN4O8;	;cas	72573-82-1;	;patent	WO2005070400;	;pmid	18090230	21786126	22760854	21555197;	;reaxys	17968462
chebi:91273				pyrrolysine		C12H21N3O3	InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)	ZFOMKMMPBOQKMC-UHFFFAOYSA-N	N(6)-(3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl)lysine	C(=O)(C(N)CCCCNC(C1C(CC=N1)C)=O)O	255.314		chebi:23763	chebi:51569		formula	C12H21N3O3
chebi:67825				17beta,21beta-epoxyhopan-3-one		C30H48O2	CMWZPPYBIGXKPR-LPSJIVJRSA-N	InChI=1S/C30H48O2/c1-19(2)29-17-15-28(8)22-10-9-21-25(5)13-12-23(31)24(3,4)20(25)11-14-26(21,6)27(22,7)16-18-30(28,29)32-29/h19-22H,9-18H2,1-8H3/t20-,21+,22-,25-,26+,27+,28+,29-,30-/m0/s1	440.70090	17,21-epoxyhopan-3-one	CC(C)[C@@]12CC[C@]3(C)[C@H]4CC[C@@H]5[C@@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC[C@@]13O2		chebi:32955	chebi:36130		reaxys	9169944;	;formula	C30H48O2;	;pmid	21438586
chebi:125976				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		InChI=1S/C34H45N3O7S2/c1-24-21-37(25(2)23-38)34(40)29-20-28(35-32(39)19-27-12-6-5-7-13-27)15-16-30(29)44-26(3)11-8-9-17-43-31(24)22-36(4)46(41,42)33-14-10-18-45-33/h5-7,10,12-16,18,20,24-26,31,38H,8-9,11,17,19,21-23H2,1-4H3,(H,35,39)/t24-,25+,26-,31-/m1/s1	HCQLERWFCRODCT-FVCFNFBRSA-N	671.870	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CS4	C34H45N3O7S2		chebi:24995		lincs	LSM-37543;	;formula	C34H45N3O7S2
chebi:133084				prostaglandin G1(1-)		C(C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)OO)OO2)CCCCC([O-])=O	369.473	C20H33O6	prostaglandin G1	InChI=1S/C20H34O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h12-13,15-19,23H,2-11,14H2,1H3,(H,21,22)/p-1/b13-12+/t15-,16+,17+,18-,19+/m0/s1	QXCRWNZYEVOQMB-CDIPTNKSSA-M	7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl}heptanoate		chebi:59326		formula	C20H33O6
chebi:41846		chebi:41842	chebi:39736		ddTTP		2',3'-Dideoxythymidine triphosphate	466.16890	URGJWIFLBWJRMF-JGVFFNPUSA-N	2',3'-Dideoxythymidine 5'-triphosphate	3'-deoxythymidine 5'-(tetrahydrogen triphosphate)	Cc1cn([C@H]2CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O	C10H17N2O13P3	2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE	InChI=1S/C10H17N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1	Dideoxy-ttp		chebi:62901		cas	611-60-9;	;pdbechem	23T	D3T;	;pmid	20227504	7642550;	;formula	466.16890	C10H17N2O13P3;	;reaxys	634486
chebi:105152				4-(diethylamino)benzoic acid [2-oxo-2-(4-phenyl-1-piperazinyl)ethyl] ester		395.496	QDUCWVIFLLKBSB-UHFFFAOYSA-N	CCN(CC)C1=CC=C(C=C1)C(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=C3	InChI=1S/C23H29N3O3/c1-3-24(4-2)21-12-10-19(11-13-21)23(28)29-18-22(27)26-16-14-25(15-17-26)20-8-6-5-7-9-20/h5-13H,3-4,14-18H2,1-2H3	C23H29N3O3				lincs	LSM-16515;	;formula	C23H29N3O3
chebi:16282		chebi:9890	chebi:15294	chebi:27222		2-ureidoglycine		amino(carbamoylamino)acetic acid	NC(NC(N)=O)C(O)=O	2-(carbamoylamino)glycine	133.10610	(+-)-2-ureidoglycine	InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)	Ureidoglycine	C3H7N3O3	(+-)-2-(carbamoylamino)glycine	(+-)-amino(carbamoylamino)acetic acid	VTFWFHCECSOPSX-UHFFFAOYSA-N		chebi:83925		kegg	C02091;	;formula	C3H7N3O3
chebi:45634				[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate		[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen (R)-hex-5-en-1-ylphosphonate	InChI=1S/C12H23O5P/c1-4-5-6-7-8-18(13,14)16-10-11-9-15-12(2,3)17-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)/t11-/m1/s1	C12H23O5P	BUTLRPVAJSANIT-LLVKDONJSA-N	[(4S)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HEX-5-ENYLPHOSPHONATE	278.28178	[H]O[P@](=O)(OC([H])([H])[C@]1([H])OC(OC1([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])[H]				pdbechem	SIL;	;formula	C12H23O5P
chebi:84931				32-methyltetratriacontan-1-ol		APQSXIZZFXCLEE-UHFFFAOYSA-N	InChI=1S/C35H72O/c1-3-35(2)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36/h35-36H,3-34H2,1-2H3	CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	C35H72O	32-methyltetratriacontan-1-ol	508.94560		chebi:77396		formula	C35H72O
chebi:122766				1-(3,5-dichlorophenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H30Cl2N4O4	509.426	InChI=1S/C24H30Cl2N4O4/c1-14-11-27-15(2)13-34-21-10-18(5-6-20(21)23(31)30(3)12-22(14)33-4)28-24(32)29-19-8-16(25)7-17(26)9-19/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15-,22+/m0/s1	WLELUPNUISGFRW-AYSMAOOMSA-N	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-34209;	;formula	C24H30Cl2N4O4
chebi:239133				salicylanilide		2-N-Phenylcarboxamidophenol	213.23190	WKEDVNSFRWHDNR-UHFFFAOYSA-N	2-Hydroxy-N-phenylbenzamide	C13H11NO2	Oc1ccccc1C(=O)Nc1ccccc1	InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16)	Salicylic Acid anilide	N-Phenylsalicylamide	Salinide	o-Hydroxybenzanilide	2-hydroxy-N-phenylbenzamide	SALICYLANILIDE		chebi:53443	chebi:53468		cas	87-17-2;	;beilstein	1108135;	;kegg	C18915;	;formula	C13H11NO2
chebi:122280				2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]-N-(4-pyrimidinylmethyl)acetamide		InChI=1S/C20H26N4O5S/c1-14-2-5-17(6-3-14)30(27,28)24-18-7-4-16(29-19(18)12-25)10-20(26)22-11-15-8-9-21-13-23-15/h2-3,5-6,8-9,13,16,18-19,24-25H,4,7,10-12H2,1H3,(H,22,26)/t16-,18-,19-/m0/s1	ZYZRAOAZZGCSLT-WDSOQIARSA-N	434.511	C20H26N4O5S	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3=NC=NC=C3				lincs	LSM-33723;	;formula	C20H26N4O5S
chebi:103268				LSM-14612		C25H24F2N4O3S	ZDIAMMWGBAVDPO-HXHBTQRASA-N	InChI=1S/C25H24F2N4O3S/c1-2-3-14-4-7-20-21-17(12-30(20)24(14)34)18(13-32)22(23(33)29-25-28-8-9-35-25)31(21)11-15-10-16(26)5-6-19(15)27/h2-10,17-18,21-22,32H,11-13H2,1H3,(H,28,29,33)/t17-,18-,21+,22-/m0/s1	498.547	CC=CC1=CC=C2[C@H]3[C@@H](CN2C1=O)[C@@H]([C@H](N3CC4=C(C=CC(=C4)F)F)C(=O)NC5=NC=CS5)CO		chebi:22475		lincs	LSM-14612;	;formula	C25H24F2N4O3S
chebi:112562				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(propyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		381.514	InChI=1S/C19H35N5O3/c1-5-8-22(4)12-18-15(2)10-24(16(3)13-25)19(26)7-6-9-23-11-17(14-27-18)20-21-23/h11,15-16,18,25H,5-10,12-14H2,1-4H3/t15-,16-,18-/m1/s1	UYQIVECMKYOLNY-JFIYKMOQSA-N	C19H35N5O3	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)CCCN2C=C(CO1)N=N2)[C@H](C)CO)C		chebi:24995		lincs	LSM-23972;	;formula	C19H35N5O3
chebi:27712		chebi:19046	chebi:629		2-(15-carboxypentadecylamino)-2-deoxy-1-S-hexadecyl-1-thio-sn-glycero-3-phosphocholine		C39H82N2O6PS	736.147	1-Hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3-phosphocholine	WLWWVTPUDQTUJU-KDXMTYKHSA-O	InChI=1S/C40H83N2O5PS/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-49-38-39(37-47-48(44,45)46-35-34-42(3,4)5)41-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3,(H-,41,43,44,45)/p+1/t39-/m0/s1	1-hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCCSC[C@H](COP(O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC		chebi:36701		kegg	C04873;	;formula	C39H82N2O6PS
chebi:85572				Ku-0063794		(5-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-(morpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl}-2-methoxyphenyl)methanol	RFSMUFRPPYDYRD-CALCHBBNSA-N	InChI=1S/C25H31N5O4/c1-16-13-30(14-17(2)34-16)25-27-23-20(24(28-25)29-8-10-33-11-9-29)5-6-21(26-23)18-4-7-22(32-3)19(12-18)15-31/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17+	C25H31N5O4	KU0063794	465.54470	KU-63794	COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1C[C@H](C)O[C@H](C)C1)N1CCOCC1		chebi:22743	chebi:25235		cas	938440-64-3;	;lincs	LSM-5754;	;pmid	19402821	25651869	25618298	23349989;	;formula	C25H31N5O4;	;reaxys	12909210
chebi:34233				2,4,4',6-tetrachlorobiphenyl		2,4,4',6-tetrachloro-1,1'-biphenyl	1,1'-Biphenyl, 2,4,4',6-tetrachloro-	Clc1ccc(cc1)-c1c(Cl)cc(Cl)cc1Cl	2,4,4',6-Tetrachlorobiphenyl	InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)12-10(15)5-9(14)6-11(12)16/h1-6H	291.98684	RZFZBHKDGHISSH-UHFFFAOYSA-N	2,4,6,4'-tetrachlorobiphenyl	PCB 75	C12H6Cl4		chebi:36720	chebi:27096		cas	32598-12-2;	;kegg	C14364;	;formula	C12H6Cl4
chebi:77700				methyl acetate		MeOAc	methyl ethanoate	KXKVLQRXCPHEJC-UHFFFAOYSA-N	C3H6O2	CH3COOCH3	methyl acetate	AcOMe	Devoton	COC(C)=O	acetic acid methyl ester	Tereton	InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3	74.07850	Methylacetat	acetate de methyle	CH3CO2CH3		chebi:47622	chebi:25248		wikipedia	Methyl_acetate;	;kegg	C17530;	;hmdb	HMDB31523;	;formula	C3H6O2;	;cas	79-20-9;	;reaxys	1736662;	;metacyc	METHYL-ACETATE;	;pmid	23862653	14168434	23602747	1323358	22869894	23340101
chebi:92692				3-methyl-4-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide		C10H9N5O3	WHQDNDFEPCHKOL-UHFFFAOYSA-N	CC1=C(C=CC(=C1)C(=O)NC2=NC=NN2)[N+](=O)[O-]	247.211	InChI=1S/C10H9N5O3/c1-6-4-7(2-3-8(6)15(17)18)9(16)13-10-11-5-12-14-10/h2-5H,1H3,(H2,11,12,13,14,16)				lincs	LSM-2872;	;formula	C10H9N5O3
chebi:73896				Gly-D-Thr		Gt	C6H12N2O4	OLIFSFOFKGKIRH-WVZVXSGGSA-N	InChI=1S/C6H12N2O4/c1-3(9)5(6(11)12)8-4(10)2-7/h3,5,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,5+/m0/s1	176.17050	glycyl-D-threonine	C[C@H](O)[C@@H](NC(=O)CN)C(O)=O		chebi:46761		reaxys	1726204;	;formula	C6H12N2O4
chebi:52052				phenylacetone		C9H10O	Phenyl-2-propanone	phenylacetone	CC(=O)Cc1ccccc1	3-Phenyl-2-propanone	QCCDLTOVEPVEJK-UHFFFAOYSA-N	Phenylacetone	Phenylmethyl methyl ketone	1-phenylpropan-2-one	Methyl benzyl ketone	Benzyl methyl ketone	InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3	1-Phenyl-2-propanone	134.17510		chebi:51867	chebi:26292		wikipedia	Phenylacetone;	;beilstein	742120;	;kegg	C15512;	;formula	C9H10O;	;cas	103-79-7;	;metacyc	CPD-7233;	;pmid	9682156;	;reaxys	742120
chebi:87997				3-aminobutyrate		InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1	CC(CC(=O)[O-])N	C4H8NO2	3-aminobutanoate	102.112	OQEBBZSWEGYTPG-UHFFFAOYSA-M		chebi:63471		formula	C4H8NO2
chebi:104504				1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C21H34N4O4/c1-13(2)23-21(27)24-16-7-8-18-17(9-16)20(26)25(5)11-19(28-6)14(3)10-22-15(4)12-29-18/h7-9,13-15,19,22H,10-12H2,1-6H3,(H2,23,24,27)/t14-,15+,19-/m0/s1	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C	C21H34N4O4	PXLHMJKVTIIEQJ-KHYOSLBOSA-N	406.520		chebi:24995		lincs	LSM-15868;	;formula	C21H34N4O4
chebi:27900		chebi:19352	chebi:911		N-ethylammelide		InChI=1S/C5H8N4O2/c1-2-6-3-7-4(10)9-5(11)8-3/h2H2,1H3,(H3,6,7,8,9,10,11)	CCNc1nc(O)nc(O)n1	6-(ethylamino)-1,3,5-triazine-2,4-diol	C5H8N4O2	N-ethylammelide	ILHRXTGGTUPFJR-UHFFFAOYSA-N	156.14278	2,4-Dihydroxy-6-(N'-ethyl)amino-1,3,5-triazine				beilstein	514972;	;cas	2630-10-6;	;kegg	C06558;	;formula	C5H8N4O2;	;um-bbd_compid	c0168
chebi:111678				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		NQBSYXGUJZNUSC-IOKPGSKQSA-N	C30H39N3O7	553.648	InChI=1S/C30H39N3O7/c1-19-14-33(20(2)17-34)30(36)23-5-4-6-24(31-29(35)22-9-11-37-12-10-22)28(23)40-27(19)16-32(3)15-21-7-8-25-26(13-21)39-18-38-25/h4-8,13,19-20,22,27,34H,9-12,14-18H2,1-3H3,(H,31,35)/t19-,20+,27-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO				lincs	LSM-23092;	;formula	C30H39N3O7
chebi:3752				clomiphene		InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3	2-(4-(2-chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethylethanamine	2-(p-(beta-chloro-alpha-phenylstyryl)phenoxy)triethylamine	GKIRPKYJQBWNGO-UHFFFAOYSA-N	C26H28ClNO	2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine	2-(p-(2-chloro-1,2-diphenylvinyl)phenoxy)triethylamine	CCN(CC)CCOc1ccc(cc1)C(c1ccccc1)=C(Cl)c1ccccc1	405.95936	clomifenum	clomifene	Clomifene	Clomiphene	clomifeno		chebi:32876		cas	911-45-5;	;lincs	LSM-2072;	;kegg	C06917	D07726;	;formula	C26H28ClNO;	;drugbank	DB00882;	;beilstein	2302126;	;patent	US2914563
chebi:128476				N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4	InChI=1S/C38H47F3N4O6/c1-25-22-45(26(2)24-46)36(48)32-21-31(43-37(49)42-30-15-13-29(14-16-30)38(39,40)41)17-18-33(32)51-27(3)10-8-9-19-50-34(25)23-44(4)35(47)20-28-11-6-5-7-12-28/h5-7,11-18,21,25-27,34,46H,8-10,19-20,22-24H2,1-4H3,(H2,42,43,49)/t25-,26+,27-,34+/m0/s1	UTVLUISVXZSARP-VAQOQGKESA-N	712.800	C38H47F3N4O6		chebi:24995		lincs	LSM-40030;	;formula	C38H47F3N4O6
chebi:127936				(2S)-2-[(4R,5S)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		498.679	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C28H38N2O4S/c1-21-17-30(22(2)20-31)35(32,33)28-15-14-25(24-12-8-5-9-13-24)16-26(28)34-27(21)19-29(3)18-23-10-6-4-7-11-23/h4,6-7,10-12,14-16,21-22,27,31H,5,8-9,13,17-20H2,1-3H3/t21-,22+,27-/m1/s1	C28H38N2O4S	AOJFCTBUJGGREB-UMTXDNHDSA-N				lincs	LSM-39492;	;formula	C28H38N2O4S
chebi:126524				4-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		C26H33N3O4S	483.625	InChI=1S/C26H33N3O4S/c1-18-14-29(19(2)17-30)34(31,32)26-11-10-23(22-8-6-20(13-27)7-9-22)12-24(26)33-25(18)16-28(3)15-21-4-5-21/h6-12,18-19,21,25,30H,4-5,14-17H2,1-3H3/t18-,19+,25-/m1/s1	DPPRDHUULHYEIR-HHJKRLRDSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO		chebi:18379		lincs	LSM-38088;	;formula	C26H33N3O4S
chebi:128742				(1S)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(3-methylphenyl)sulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		InChI=1S/C31H33FN4O5S/c1-20-5-3-8-24(15-20)42(39,40)35-13-11-31(12-14-35)19-36(30(38)33-22-7-4-6-21(32)16-22)27(18-37)29-28(31)25-10-9-23(41-2)17-26(25)34-29/h3-10,15-17,27,34,37H,11-14,18-19H2,1-2H3,(H,33,38)/t27-/m1/s1	592.683	LFOOAYMMTLFPQJ-HHHXNRCGSA-N	C31H33FN4O5S	CC1=CC(=CC=C1)S(=O)(=O)N2CCC3(CC2)CN([C@@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)C(=O)NC6=CC(=CC=C6)F				lincs	LSM-40296;	;formula	C31H33FN4O5S
chebi:60993				3,5-diiodo-L-tyrosyl-3,5-diiodo-L-tyrosine		N-(3,5-diiodo-L-(-)-tyrosyl)-3,5-diiodo-L-(-)-tyrosine	3,5,3',5'-Tetraiodotyrosyltyrosine	3,5,3',5'-tetraiodo-L-tyrosyl-L-tyrosine	LTKNDEMGPUWUJG-KBPBESRZSA-N	3,3',5,5'-tetraiodo-L-tyrosyl-L-tyrosine	N-(3,5-diiodo-L-tyrosyl)-3,5-diiodo-L-tyrosine	InChI=1S/C18H16I4N2O5/c19-9-1-7(2-10(20)15(9)25)5-13(23)17(27)24-14(18(28)29)6-8-3-11(21)16(26)12(22)4-8/h1-4,13-14,25-26H,5-6,23H2,(H,24,27)(H,28,29)/t13-,14-/m0/s1	C18H16I4N2O5	3,5-Diiodo-Tyr-3,5-diiodo-Tyr	847.94790	3,5-Diiodo-tyrosyl-3,5-diiodo-tyrosine	N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O	3,5-Diiodo-tyr-3,5-diiodo-tyr	tetraiododi-L-tyrosine		chebi:60990		cas	1057-47-2;	;reaxys	3185564;	;formula	C18H16I4N2O5
chebi:18048		chebi:19354	chebi:913	chebi:11442		DIMBOA		2,4-dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one	2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one	2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one	211.17150	GDNZNIJPBQATCZ-UHFFFAOYSA-N	InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3	DIMBOA	COc1ccc2N(O)C(=O)C(O)Oc2c1	C9H9NO5		chebi:35618	chebi:23445	chebi:38131		wikipedia	DIMBOA;	;cas	15893-52-4;	;kegg	C04720;	;hmdb	HMDB34864;	;formula	C9H9NO5;	;beilstein	1078658;	;pmid	23647315	23771234;	;knapsack	C00026498;	;reaxys	1078658
chebi:107009				N-[[(3R,9S,10R)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	C35H50N4O6	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h13-18,20,24-27,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26-,32-/m1/s1	OQPYQZIBKYAWRE-VUKRRIEASA-N	622.796		chebi:24995		lincs	LSM-18363;	;formula	C35H50N4O6
chebi:38009				3'',6'-di-N-acetylkanamycin A		HUAYXMGRIABALH-CHOMWAFYSA-N	InChI=1S/C22H40N4O13/c1-6(28)25-4-10-14(31)16(33)17(34)22(36-10)39-20-9(24)3-8(23)19(18(20)35)38-21-15(32)12(26-7(2)29)13(30)11(5-27)37-21/h8-22,27,30-35H,3-5,23-24H2,1-2H3,(H,25,28)(H,26,29)/t8-,9+,10-,11-,12+,13-,14-,15-,16+,17-,18-,19+,20-,21-,22-/m1/s1	C22H40N4O13	568.57200	(1S,2R,3R,4S,6R)-3-(6-acetamido-6-deoxy-alpha-D-glucopyranosyloxy)-4,6-diamino-2-hydroxycyclohexyl 3-acetamido-3-deoxy-alpha-D-glucopyranoside	CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O				beilstein	4624473;	;formula	C22H40N4O13
chebi:79218				N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide(1-)		N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]3CO)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O	C35H56N3O26R2		chebi:79346		pmid	1601877;	;formula	C35H56N3O26R2
chebi:63149				beta(1->6)-D-galactohexaose		AXXZJMXWWIQXLN-NKHUBTAMSA-N	990.85890	InChI=1S/C36H62O31/c37-1-7-13(38)20(45)26(51)32(63-7)58-3-9-15(40)22(47)28(53)34(65-9)60-5-11-17(42)24(49)30(55)36(67-11)61-6-12-18(43)23(48)29(54)35(66-12)59-4-10-16(41)21(46)27(52)33(64-10)57-2-8-14(39)19(44)25(50)31(56)62-8/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1	beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp	C36H62O31	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](OC[C@H]6O[C@@H](O)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranose				formula	C36H62O31
chebi:129200				(2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-2-(hydroxymethyl)-4-[(propan-2-ylamino)methyl]-N-propyl-1-azetidinecarboxamide		WXXNLXSQNLZKLN-YTFSRNRJSA-N	CCCNC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=C(C=C2)C3=CCCCC3)CNC(C)C	C24H37N3O2	399.570	InChI=1S/C24H37N3O2/c1-4-14-25-24(29)27-21(15-26-17(2)3)23(22(27)16-28)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h8,10-13,17,21-23,26,28H,4-7,9,14-16H2,1-3H3,(H,25,29)/t21-,22+,23+/m0/s1				lincs	LSM-40751;	;formula	C24H37N3O2
chebi:71144				N-octacosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		InChI=1S/C51H99NO8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31-34-37-40-47(55)52-44(42-59-51-50(58)49(57)48(56)46(41-53)60-51)45(54)39-36-33-30-27-25-26-29-32-35-38-43(2)3/h36,39,43-46,48-51,53-54,56-58H,4-35,37-38,40-42H2,1-3H3,(H,52,55)/b39-36+/t44-,45+,46+,48+,49-,50+,51+/m0/s1	1-O-beta-D-glucosyl-15-methyl-N-octacosanoylhexadecasphing-4-enine	C51H99NO8	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	LHKNVRDIKIBKQW-MZNXRXNMSA-N	854.33370		chebi:70815		formula	C51H99NO8
chebi:16693		chebi:2343	chebi:13223	chebi:20842		ADP-D-glycero-D-manno-heptose		KMSFWBYFWSKGGR-RQWOTHMISA-N	[H][C@@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO	ADP-D-glycero-D-manno-heptose	InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17?/m1/s1	619.36790	C17H27N5O16P2	adenine 5'-[3-(D-glycero-D-manno-heptopyranosyl) dihydrogen diphosphate]		chebi:20847		kegg	C06397;	;formula	C17H27N5O16P2
chebi:125696				lithium hydrochloride		KIOOEEOICIQYFA-UHFFFAOYSA-N	44.409	[LiH].Cl	InChI=1S/ClH.Li.H/h1H;;	ClH2Li				lincs	LSM-37265;	;formula	ClH2Li
chebi:27647		chebi:8519	chebi:26329	chebi:44869		prostaglandin G2		368.46448	InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1	SGUKUZOVHSFKPH-YNNPMVKQSA-N	CCCCC[C@H](OO)\\C=C\\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\\C=C/CCCC(O)=O	C20H32O6	(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid	PGG2	(5Z,9S,11R,13E,15S)-15-hydroperoxy-9,11-epidioxyprosta-5,13-dien-1-oic acid	Prostaglandin G2		chebi:26343		cas	51982-36-6;	;drugbank	DB03866;	;kegg	C05956;	;formula	C20H32O6;	;lipid_maps_instance	LMFA03010009
chebi:70811				N-(indol-3-ylacetyl)glutamine		N-indoleacetylglutamine	303.31320	C15H17N3O4	5-amino-2-[(1H-indol-3-ylacetyl)amino]-5-oxopentanoic acid	indole-3-acetyl-glutamine	3-IAA glutamine	NC(=O)CCC(NC(=O)Cc1c[nH]c2ccccc12)C(O)=O	N(2)-(1H-indol-3-ylacetyl)glutamine	DVJIJAYHBZALOJ-UHFFFAOYSA-N	InChI=1S/C15H17N3O4/c16-13(19)6-5-12(15(21)22)18-14(20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H2,16,19)(H,18,20)(H,21,22)		chebi:83985		hmdb	HMDB13240;	;pmid	22770225;	;formula	C15H17N3O4
chebi:119651				N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide		504.579	DLWWRBINVHEARI-OSWQYVSFSA-N	InChI=1S/C28H32N4O5/c1-18-15-32(19(2)17-33)28(35)23-12-21(22-9-5-6-10-24(22)36-4)14-30-26(23)37-25(18)16-31(3)27(34)20-8-7-11-29-13-20/h5-14,18-19,25,33H,15-17H2,1-4H3/t18-,19+,25+/m0/s1	C28H32N4O5	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)C(=O)C4=CN=CC=C4)[C@H](C)CO				lincs	LSM-31097;	;formula	C28H32N4O5
chebi:127655				LSM-39212		QGQQBUILFZGYME-MWHZBGGUSA-N	415.484	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)10-9-16-6-8-19(28-4)20(30-16)13-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16+,19+,20-/m1/s1	C[C@@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	C22H29N3O5		chebi:24995		lincs	LSM-39212;	;formula	C22H29N3O5
chebi:72530				sphingomyelin 40:3		SM 40:3	SM(40:3)	C45H87N2O6P	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	sphingomyelin(40:3)	782.6301351999999		chebi:64583		formula	C45H87N2O6P
chebi:130940				(2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-2-(ethylaminomethyl)-4-(hydroxymethyl)-N-propan-2-yl-1-azetidinecarboxamide		CCNC[C@H]1[C@@H]([C@H](N1C(=O)NC(C)C)CO)C2=CC=C(C=C2)C3=CCCCC3	385.544	QRQZFNNEVKENBA-BDTNDASRSA-N	InChI=1S/C23H35N3O2/c1-4-24-14-20-22(21(15-27)26(20)23(28)25-16(2)3)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h8,10-13,16,20-22,24,27H,4-7,9,14-15H2,1-3H3,(H,25,28)/t20-,21+,22-/m0/s1	C23H35N3O2				lincs	LSM-42488;	;formula	C23H35N3O2
chebi:113729				1-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-fluorophenyl)urea		C30H41FN4O4	InChI=1S/C30H41FN4O4/c1-20-16-35(21(2)19-36)29(37)25-10-7-11-26(33-30(38)32-24-14-12-23(31)13-15-24)28(25)39-27(20)18-34(3)17-22-8-5-4-6-9-22/h7,10-15,20-22,27,36H,4-6,8-9,16-19H2,1-3H3,(H2,32,33,38)/t20-,21-,27+/m1/s1	COSGGAMFLVSIQD-GNMOFYLKSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	540.670				lincs	LSM-25161;	;formula	C30H41FN4O4
chebi:61414				ferrichromes		ferrichrome	C24H30FeN9O12R6	692.39300		chebi:84688	chebi:24613		formula	C24H30FeN9O12R6
chebi:97267				2-[(2S,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide		C29H38N4O6S	InChI=1S/C29H38N4O6S/c1-3-40(36,37)31-21-9-12-26-24(15-21)29(35)32(2)25-11-10-23(39-27(25)19-38-26)16-28(34)30-22-13-14-33(18-22)17-20-7-5-4-6-8-20/h4-9,12,15,22-23,25,27,31H,3,10-11,13-14,16-19H2,1-2H3,(H,30,34)/t22-,23-,25+,27+/m0/s1	570.702	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@@H](CC[C@H](O3)CC(=O)N[C@H]4CCN(C4)CC5=CC=CC=C5)N(C2=O)C	IJWLFSVDDGQQHF-CFFRGQMRSA-N		chebi:35358		lincs	LSM-8646;	;formula	C29H38N4O6S
chebi:36886				21-oxo steroid		21-oxo steroids		chebi:35789		formula	
chebi:125659				N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethylaniline		UQCOOEPEBSXJDB-UHFFFAOYSA-N	InChI=1S/C17H21NO2/c1-12-5-6-13(2)16(9-12)18-11-14-7-8-15(19-3)10-17(14)20-4/h5-10,18H,11H2,1-4H3	C17H21NO2	271.355	CC1=CC(=C(C=C1)C)NCC2=C(C=C(C=C2)OC)OC				lincs	LSM-37220;	;formula	C17H21NO2
chebi:30157				borohydride		tetrahydridoborate(III) ion	BH4(-)	boranuide	BH4	tetrahydroborate(1-)	tetrahydridoborate(1-)	14.84276	[BH4](-)	InChI=1S/BH4/h1H4/q-1	[H][B-]([H])([H])[H]	CROBTXVXNQNKKO-UHFFFAOYSA-N				cas	16971-29-2;	;gmelin	47;	;formula	BH4
chebi:52142				flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside		557.47960	Flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside	C27H25O13R5	flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosides	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O		chebi:22798		kegg	C15581;	;formula	C27H25O13R5
chebi:32458				cysteinium		cysteine cation	XUJNEKJLAYXESH-UHFFFAOYSA-O	InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1	[NH3+]C(CS)C(O)=O	122.16716	H2cys(+)	1-carboxy-2-sulfanylethanaminium	cysteinium	C3H8NO2S	1-carboxy-2-mercaptoethanaminium				gmelin	325859;	;formula	C3H8NO2S
chebi:15641		chebi:12146	chebi:2097		5-methyltetrahydrofolic acid		5-Methyltetrahydrofolate	InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1	459.45580	C20H25N7O6	[(6S)-5-methyl-5,6,7,8-tetrahydropteroyl]glutamate	CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12	ZNOVTXRBGFNYRX-STQMWFEESA-N	N-(5-methyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid	N-[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid		chebi:26907		cas	134-35-0;	;drugbank	DB04789;	;kegg	C00440;	;knapsack	C00007252;	;formula	C20H25N7O6
chebi:121400				2-amino-4-(cyanomethyl)-6-(N-methylanilino)pyridine-3,5-dicarbonitrile		ZRHVVRJSWMFJMC-UHFFFAOYSA-N	C16H12N6	288.307	InChI=1S/C16H12N6/c1-22(11-5-3-2-4-6-11)16-14(10-19)12(7-8-17)13(9-18)15(20)21-16/h2-6H,7H2,1H3,(H2,20,21)	CN(C1=CC=CC=C1)C2=C(C(=C(C(=N2)N)C#N)CC#N)C#N				lincs	LSM-32843;	;formula	C16H12N6
chebi:62460				helvolic acid		Fumigacin	InChI=1S/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39)/b26-21-/t18-,22+,24+,25+,27-,28+,31-,32+,33-/m1/s1	MDFZYGLOIJNNRM-OAJDADRGSA-N	16-(Acetyloxy)-3,7-dioxo-29-nordammara-1,17(20),24-trien-21-oic acid	(2Z)-2-[(4alpha,5alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17Z)-6,16-diacetoxy-4,8,10,14-tetramethyl-3,7-dioxogon-1-en-17-ylidene]-6-methylhept-5-enoic acid	(4alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17beta)-6,16- bis(acetyloxy)-3,7-dioxo-29-nordammara-1,17(20),24-trien-21-oic acid	C33H44O8	568.69770	[H][C@@]12CC[C@@]3([H])[C@@]4(C)C=CC(=O)[C@@H](C)[C@]4([H])[C@H](OC(C)=O)C(=O)[C@]3(C)[C@@]1(C)C[C@H](OC(C)=O)\\C2=C(\\CCC=C(C)C)C(O)=O		chebi:20156	chebi:25384		cas	29400-42-8;	;beilstein	3230584;	;pmid	19216560;	;formula	C33H44O8
chebi:77837				5-fluorotryptophan		C11H11FN2O2	222.21560	5-fluoro-DL-tryptophan	2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid	NC(Cc1c[nH]c2ccc(F)cc12)C(O)=O	5-fluorotryptophan	InChI=1S/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)	INPQIVHQSQUEAJ-UHFFFAOYSA-N	DL-5-Fluorotryptophan		chebi:83925		beilstein	22753;	;formula	C11H11FN2O2;	;cas	154-08-5;	;reaxys	22753;	;metacyc	DL-5-FLUOROTRYPTOPHAN;	;pmid	21574591	17475524
chebi:92981				2-[[4-(2-phenoxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol		392.455	InChI=1S/C21H24N6O2/c28-15-12-22-19-24-20(26-21(25-19)27-13-6-7-14-27)23-17-10-4-5-11-18(17)29-16-8-2-1-3-9-16/h1-5,8-11,28H,6-7,12-15H2,(H2,22,23,24,25,26)	SOJHGFJRAQRFOT-UHFFFAOYSA-N	C1CCN(C1)C2=NC(=NC(=N2)NCCO)NC3=CC=CC=C3OC4=CC=CC=C4	C21H24N6O2		chebi:35618		lincs	LSM-3246;	;formula	C21H24N6O2
chebi:74704				Met-Ile		InChI=1S/C11H22N2O3S/c1-4-7(2)9(11(15)16)13-10(14)8(12)5-6-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1	OGGRSJFVXREKOR-CIUDSAMLSA-N	MI	Methionyl-Isoleucine	L-Met-L-Ile	methionylisoleucine	C11H22N2O3S	262.36900	L-methionyl-L-isoleucine	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(O)=O		chebi:46761		cas	40883-17-8;	;hmdb	HMDB28976;	;reaxys	20424366;	;formula	C11H22N2O3S
chebi:116103				N-(2-furanylmethyl)-2-[(5-methoxy-6-oxo-1-cyclohexa-2,4-dienylidene)methylhydrazo]-2-oxoacetamide		InChI=1S/C15H15N3O5/c1-22-12-6-2-4-10(13(12)19)8-17-18-15(21)14(20)16-9-11-5-3-7-23-11/h2-8,17H,9H2,1H3,(H,16,20)(H,18,21)	317.297	XUKWHFOTUUUJPA-UHFFFAOYSA-N	C15H15N3O5	COC1=CC=CC(=CNNC(=O)C(=O)NCC2=CC=CO2)C1=O		chebi:22475		lincs	LSM-27559;	;formula	C15H15N3O5
chebi:92504				4-hydroxy-3-methoxybenzoic acid [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester		CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC(=C(C=C3)O)OC	InChI=1S/C16H21NO4/c1-17-11-4-5-12(17)9-13(8-11)21-16(19)10-3-6-14(18)15(7-10)20-2/h3,6-7,11-13,18H,4-5,8-9H2,1-2H3/t11-,12+,13?	C16H21NO4	OZKTVDIYALBSMA-FUNVUKJBSA-N	291.343		chebi:25238		lincs	LSM-2629;	;formula	C16H21NO4
chebi:79908				9-Chloro-17beta-hydroxy-17-methylandrost-4-ene-3,11-dione		C20H27ClO3	350.88000	C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)C(=O)C[C@]12C	XRYZUTZZFFLDKN-MWTXUKJESA-N	InChI=1S/C20H27ClO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-15,24H,4-9,11H2,1-3H3/t14-,15-,17-,18-,19-,20-/m0/s1				kegg	C15407;	;formula	C20H27ClO3
chebi:38150				enterobactin(6-)		663.49896	ent(6-)	[O-]c1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc([O-])c2[O-])NC(=O)c2cccc([O-])c2[O-])c1[O-]	C30H21N3O15	InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/p-6/t16-,17-,18-/m0/s1	3,3',3''-{[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(iminocarbonyl)}tribenzene-1,2-diolate	SERBHKJMVBATSJ-BZSNNMDCSA-H				gmelin	2491631;	;formula	C30H21N3O15
chebi:125057				4-[4-[(1S,5R)-3-[(2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile		COC1=CC=CC=C1CN2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N	C26H25N3O	395.497	YFRANFUEKBKJIV-MAOIWGCQSA-N	InChI=1S/C26H25N3O/c1-30-25-5-3-2-4-22(25)15-29-16-23-26(24(17-29)28-23)21-12-10-20(11-13-21)19-8-6-18(14-27)7-9-19/h2-13,23-24,26,28H,15-17H2,1H3/t23-,24+,26?		chebi:18379		lincs	LSM-36519;	;formula	C26H25N3O
chebi:116282				6-quinoxalinecarboxylic acid phenyl ester		C15H10N2O2	UEQNCAKZYBRWBL-UHFFFAOYSA-N	250.253	C1=CC=C(C=C1)OC(=O)C2=CC3=NC=CN=C3C=C2	InChI=1S/C15H10N2O2/c18-15(19-12-4-2-1-3-5-12)11-6-7-13-14(10-11)17-9-8-16-13/h1-10H				lincs	LSM-27737;	;formula	C15H10N2O2
chebi:87580				beta-D-Galp6S-(1->3)-beta-D-GlcpNAc		463.41200	C14H25NO14S	beta-D-Gal6S-(1->3)-beta-D-GlcNAc	[6OSO3]Galbeta1-3GlcNAcbeta	6-O-sulfo-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	(6S)Galbeta1-3GlcNAcbeta	6-O-sulfo-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine	InChI=1S/C14H25NO14S/c1-4(17)15-7-12(9(19)5(2-16)27-13(7)22)29-14-11(21)10(20)8(18)6(28-14)3-26-30(23,24)25/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O	ZSSIKYJYLIRCAK-LODBTCKLSA-N	(6S)Galb1-3GlcNAcb	2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranose		chebi:37909		pmid	25568069;	;formula	C14H25NO14S
chebi:103322				LSM-14666		InChI=1S/C28H31N3O4/c1-2-5-18-10-11-23-24-21(15-30(23)26(18)33)22(16-32)25(31(24)27(34)19-8-9-19)28(35)29-13-12-17-6-3-4-7-20(17)14-29/h2-7,10-11,19,21-22,24-25,32H,8-9,12-16H2,1H3/t21-,22-,24+,25-/m0/s1	CC=CC1=CC=C2[C@H]3[C@@H](CN2C1=O)[C@@H]([C@H](N3C(=O)C4CC4)C(=O)N5CCC6=CC=CC=C6C5)CO	KWDFMNKBUPRJCJ-HFOXQMJASA-N	473.564	C28H31N3O4		chebi:22475		lincs	LSM-14666;	;formula	C28H31N3O4
chebi:35459				diisononyl phthalate		InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3	418.60928	C26H42O4	bis(7-methyloctyl) benzene-1,2-dicarboxylate	HBGGXOJOCNVPFY-UHFFFAOYSA-N	CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C	Phthalic acid, diisononyl ester	Diisononyl phthalate	1,2-Benzenedicarboxylic acid, diisononyl ester	Enj 2065		chebi:35484		cas	28553-12-0;	;kegg	C15221;	;formula	C26H42O4
chebi:98507				2-[(3R,6aR,8R,10aR)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-piperidin-1-ylethyl)acetamide		BTHNBOLPOQRYCE-PRTQVNTJSA-N	495.634	InChI=1S/C24H37N3O6S/c28-19-16-27(34(30,31)21-7-3-1-4-8-21)22-10-9-20(33-23(22)18-32-17-19)15-24(29)25-11-14-26-12-5-2-6-13-26/h1,3-4,7-8,19-20,22-23,28H,2,5-6,9-18H2,(H,25,29)/t19-,20-,22-,23+/m1/s1	C24H37N3O6S	C1CCN(CC1)CCNC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3S(=O)(=O)C4=CC=CC=C4)O		chebi:35358		lincs	LSM-9886;	;formula	C24H37N3O6S
chebi:116967				N-(3-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide		SODSBCFRVVPIKS-UHFFFAOYSA-N	InChI=1S/C14H15N3O2/c18-14(16-10-5-4-8-15-9-10)13-11-6-2-1-3-7-12(11)19-17-13/h4-5,8-9H,1-3,6-7H2,(H,16,18)	C14H15N3O2	257.288	C1CCC2=C(CC1)ON=C2C(=O)NC3=CN=CC=C3				lincs	LSM-28415;	;formula	C14H15N3O2
chebi:116839				2-[(2-cyclopropyl-2-oxoethyl)thio]-4,6-dimethyl-3-pyridinecarbonitrile		246.330	CC1=CC(=NC(=C1C#N)SCC(=O)C2CC2)C	C13H14N2OS	InChI=1S/C13H14N2OS/c1-8-5-9(2)15-13(11(8)6-14)17-7-12(16)10-3-4-10/h5,10H,3-4,7H2,1-2H3	NCSWTPOBHFZEFU-UHFFFAOYSA-N		chebi:35683		lincs	LSM-28290;	;formula	C13H14N2OS
chebi:72940				cardiolipin 84:20(2-)		OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C93H140O17P2	1592.0440	CL 84:20		chebi:62237		pmid	18454555	18373617	18703489;	;formula	C93H140O17P2
chebi:95452				N-[(2R,4aR,12aS)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide		CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)F)CC(=O)NCC5CCCCC5	537.623	InChI=1S/C30H36FN3O5/c1-34-25-12-11-23(16-28(35)32-17-19-6-3-2-4-7-19)39-27(25)18-38-26-13-10-22(15-24(26)30(34)37)33-29(36)20-8-5-9-21(31)14-20/h5,8-10,13-15,19,23,25,27H,2-4,6-7,11-12,16-18H2,1H3,(H,32,35)(H,33,36)/t23-,25-,27-/m1/s1	BSKZHQCAOYVBFU-DFZDUAMZSA-N	C30H36FN3O5				lincs	LSM-6831;	;formula	C30H36FN3O5
chebi:132387				wilfornine A		925.883	C45H51NO20	[C@@H]1([C@H]([C@@]2([C@@H](OC(=O)C)[C@H]([C@]3([C@](O)([C@]42[C@H](OC(=O)C)[C@]1([H])[C@@](COC(C5=C(CCC(C(O3)=O)(OC(C=6C=CC=CC6)=O)C)N=CC=C5)=O)(C)O4)C)[H])OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O	InChI=1S/C45H51NO20/c1-22(47)57-21-44-36(62-26(5)51)32(59-23(2)48)31-34(61-25(4)50)45(44)43(9,56)35(33(60-24(3)49)37(44)63-27(6)52)64-40(55)41(7,65-38(53)28-14-11-10-12-15-28)18-17-30-29(16-13-19-46-30)39(54)58-20-42(31,8)66-45/h10-16,19,31-37,56H,17-18,20-21H2,1-9H3/t31-,32-,33+,34-,35+,36-,37+,41?,42+,43+,44-,45+/m1/s1	YJDNHPICMWQYIV-UJSRMDARSA-N		chebi:36054	chebi:25106	chebi:47622		cas	345954-00-9;	;knapsack	C00046512;	;formula	C45H51NO20;	;reaxys	8821612
chebi:34214				2,2-Dichloroacetaldehyde		NWQWQKUXRJYXFH-UHFFFAOYSA-N	C2H2Cl2O	ClC(Cl)C=O	2,2-Dichloroacetaldehyde	InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H	112.943				cas	79-02-7;	;kegg	C14858;	;formula	C2H2Cl2O
chebi:58234				3-hydroxyquininium		341.42410	(8alpha,9R)-3,9-dihydroxy-6'-methoxycinchonan-1-ium	InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/p+1/t13-,18-,19+,20+/m0/s1	[H][C@]1(C[C@@H]2CC[N@H+]1C[C@]2(O)C=C)[C@H](O)c1ccnc2ccc(OC)cc12	C20H25N2O3	3-hydroxyquininium cation	BSRUJCFCZKMFMB-YGHPHNMRSA-O	3-hydroxyquininium(1+)				formula	C20H25N2O3
chebi:59729				fenfluramine hydrochloride		InChI=1S/C12H16F3N.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;/h4-6,8-9,16H,3,7H2,1-2H3;1H	N-ethyl-alpha-methyl-m-(trifluoromethyl)phenethylamine hydrochloride	N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine hydrochloride	1-(3-trifluoromethylphenyl)-2-ethylaminopropane hydrochloride	fenfluramine HCl	C12H17ClF3N	(+-)-fenfluramine HCl	(+-)-fenfluramine hydrochloride	ZXKXJHAOUFHNAS-UHFFFAOYSA-N	[Cl-].CC[NH2+]C(C)Cc1cccc(c1)C(F)(F)F	267.71800	N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-aminium chloride	NN-ethyl-alpha-methyl-3-trifluoromethylphenethylamine hydrochloride				cas	404-82-0;	;drugbank	DB00574;	;kegg	D04148;	;beilstein	5652886;	;formula	C12H17ClF3N
chebi:99457				LSM-10836		InChI=1S/C32H38N2O5/c1-22-18-34(23(2)20-35)31(36)28-17-11-10-16-27(28)26-15-9-8-14-25(26)21-39-29(22)19-33(3)32(37)30(38-4)24-12-6-5-7-13-24/h5-17,22-23,29-30,35H,18-21H2,1-4H3/t22-,23+,29+,30+/m0/s1	530.656	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H](C4=CC=CC=C4)OC)[C@H](C)CO	C32H38N2O5	DVGPQCDULGSEFB-SBHPWIPZSA-N		chebi:22160		lincs	LSM-10836;	;formula	C32H38N2O5
chebi:96890				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-2-phenylacetamide		C24H35N5O4	InChI=1S/C24H35N5O4/c1-18-14-28(19(2)16-30)23(31)10-7-11-29-21(13-25-26-29)17-33-22(18)15-27(3)24(32)12-20-8-5-4-6-9-20/h4-6,8-9,13,18-19,22,30H,7,10-12,14-17H2,1-3H3/t18-,19+,22+/m1/s1	MESWQEBVROHANN-DXIQSLLYSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)CC3=CC=CC=C3)[C@@H](C)CO	457.567		chebi:24995		lincs	LSM-8269;	;formula	C24H35N5O4
chebi:105861				3-[2-(4-fluorophenyl)-4-quinolinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine		InChI=1S/C22H19FN4/c23-16-11-9-15(10-12-16)20-14-18(17-6-3-4-7-19(17)24-20)22-26-25-21-8-2-1-5-13-27(21)22/h3-4,6-7,9-12,14H,1-2,5,8,13H2	C1CCC2=NN=C(N2CC1)C3=CC(=NC4=CC=CC=C43)C5=CC=C(C=C5)F	FAWHFVHQHDNGSK-UHFFFAOYSA-N	C22H19FN4	358.412				lincs	LSM-17222;	;formula	C22H19FN4
chebi:76445				3-oxodecanedioyl-CoA		3-ketodecanedioyl-coenzyme A	3-oxodecanedioyl-coenzyme A	KWGOAMVVCDRMMC-PVMJKYSESA-N	965.75000	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[9-carboxy-3-oxononanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C31H50N7O20P3S/c1-31(2,26(45)29(46)34-10-9-20(40)33-11-12-62-22(43)13-18(39)7-5-3-4-6-8-21(41)42)15-55-61(52,53)58-60(50,51)54-14-19-25(57-59(47,48)49)24(44)30(56-19)38-17-37-23-27(32)35-16-36-28(23)38/h16-17,19,24-26,30,44-45H,3-15H2,1-2H3,(H,33,40)(H,34,46)(H,41,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,47,48,49)/t19-,24-,25-,26+,30-/m1/s1	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCC(O)=O	C31H50N7O20P3S	3-ketodecanedioyl-CoA		chebi:17984		formula	C31H50N7O20P3S
chebi:93619				6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium		InChI=1S/C11H12NO2/c1-12-3-2-8-4-10-11(14-7-13-10)5-9(8)6-12/h4-6H,2-3,7H2,1H3/q+1	190.219	LGDCROILDUSHQX-UHFFFAOYSA-N	C[N+]1=CC2=CC3=C(C=C2CC1)OCO3	C11H12NO2				lincs	LSM-4079;	;formula	C11H12NO2
chebi:38571				XMC		3,5-Xylyl methylcarbamate	3,5-Xylenol, methylcarbamate	N-Methyl-3,5-xylyl carbamate	3,5-Xylenyl N-methylcarbamate	3,5-Xmc	179.21576	Methylcarbamic acid 3,5-xylyl ester	C10H13NO2	InChI=1S/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)	CVQODEWAPZVVBU-UHFFFAOYSA-N	CNC(=O)Oc1cc(C)cc(C)c1	3,5-Dimethylphenyl N-methylcarbamate	3,5-Xylyl N-methylcarbamate	3,5-dimethylphenyl methylcarbamate		chebi:23003		cas	2655-14-3;	;kegg	C18771;	;formula	C10H13NO2
chebi:96400				3-(4-fluorophenyl)-1-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		InChI=1S/C29H34FN3O5S/c1-19-7-5-6-8-25(19)22-9-14-28-26(15-22)38-27(20(2)16-33(21(3)18-34)39(28,36)37)17-32(4)29(35)31-24-12-10-23(30)11-13-24/h5-15,20-21,27,34H,16-18H2,1-4H3,(H,31,35)/t20-,21-,27-/m0/s1	RIEPFGYATXCXRE-IZVMNLJQSA-N	C29H34FN3O5S	555.663	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO				lincs	LSM-7779;	;formula	C29H34FN3O5S
chebi:52119				3-(benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carbonitrile		CCN(CC)c1ccc2c(C#N)c(-c3nc4ccccc4s3)c(=O)oc2c1	C21H17N3O2S	InChI=1S/C21H17N3O2S/c1-3-24(4-2)13-9-10-14-15(12-22)19(21(25)26-17(14)11-13)20-23-16-7-5-6-8-18(16)27-20/h5-11H,3-4H2,1-2H3	Macrolex Fluorescence Red G	NDKYYKABKLOOAP-UHFFFAOYSA-N	3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-chromene-4-carbonitrile	2H-1-Benzopyran-4-carbonitrile, 3-(2-benzothiazolyl)-7-(diethylamino)-2-oxo-	375.44400				beilstein	1035977;	;cas	70546-25-7;	;formula	C21H17N3O2S
chebi:116695				3-chloro-4-(dimethylamino)-6-(4-nitrophenyl)-2-pyranone		294.691	C13H11ClN2O4	YLGLLBKYWYGNFU-UHFFFAOYSA-N	InChI=1S/C13H11ClN2O4/c1-15(2)10-7-11(20-13(17)12(10)14)8-3-5-9(6-4-8)16(18)19/h3-7H,1-2H3	CN(C)C1=C(C(=O)OC(=C1)C2=CC=C(C=C2)[N+](=O)[O-])Cl				lincs	LSM-28150;	;formula	C13H11ClN2O4
chebi:111149				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		UJYZNBPSVBHVBP-AVJFOWIRSA-N	579.754	InChI=1S/C28H45N5O6S/c1-20-15-33(21(2)18-34)28(35)24-14-23(30(4)5)11-12-25(24)39-22(3)10-8-9-13-38-26(20)16-32(7)40(36,37)27-17-31(6)19-29-27/h11-12,14,17,19-22,26,34H,8-10,13,15-16,18H2,1-7H3/t20-,21+,22+,26+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C	C28H45N5O6S		chebi:24995		lincs	LSM-22592;	;formula	C28H45N5O6S
chebi:79612				3beta-Fluoroandrost-5-en-17beta-ol		InChI=1S/C19H29FO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1	KJOGOLSOEXXZDR-LOVVWNRFSA-N	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](F)CC[C@]34C)[C@@H]1CC[C@@H]2O	292.43140	C19H29FO				kegg	C15093;	;formula	C19H29FO
chebi:125674				1,4-bis[2-(4-hydroxyphenyl)ethylamino]anthracene-9,10-dione		478.540	C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)NCCC4=CC=C(C=C4)O)NCCC5=CC=C(C=C5)O	C30H26N2O4	UUJHFIBEJJLZBF-UHFFFAOYSA-N	InChI=1S/C30H26N2O4/c33-21-9-5-19(6-10-21)15-17-31-25-13-14-26(32-18-16-20-7-11-22(34)12-8-20)28-27(25)29(35)23-3-1-2-4-24(23)30(28)36/h1-14,31-34H,15-18H2		chebi:22580		lincs	LSM-37241;	;formula	C30H26N2O4
chebi:52878				oxazine-170(1+)		OZOINMTWONVACX-UHFFFAOYSA-N	CCNc1cc2[o+]c3cc(N(C)CC)c(C)cc3nc2c2ccccc12	C22H24N3O	oxazine-170 cation	346.44550	InChI=1S/C22H24N3O/c1-5-23-17-12-21-22(16-10-8-7-9-15(16)17)24-18-11-14(3)19(25(4)6-2)13-20(18)26-21/h7-13,23H,5-6H2,1-4H3/q+1	5-(ethylamino)-9-[ethyl(methyl)amino]-10-methylbenzo[a]phenoxazin-7-ium				formula	C22H24N3O
chebi:80669				Anhalonidine		COc1cc2CCNC(C)c2c(O)c1OC	223.26830	PRNZAMQMBOFSJY-UHFFFAOYSA-N	InChI=1S/C12H17NO3/c1-7-10-8(4-5-13-7)6-9(15-2)12(16-3)11(10)14/h6-7,13-14H,4-5H2,1-3H3	C12H17NO3				kegg	C16704;	;formula	C12H17NO3
chebi:120801				4-tert-butyl-N-[5-[[2-oxo-2-(2-oxolanylmethylamino)ethyl]thio]-1,3,4-thiadiazol-2-yl]benzamide		InChI=1S/C20H26N4O3S2/c1-20(2,3)14-8-6-13(7-9-14)17(26)22-18-23-24-19(29-18)28-12-16(25)21-11-15-5-4-10-27-15/h6-9,15H,4-5,10-12H2,1-3H3,(H,21,25)(H,22,23,26)	YIPJUFZGMOPEIF-UHFFFAOYSA-N	C20H26N4O3S2	434.578	CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=NN=C(S2)SCC(=O)NCC3CCCO3		chebi:22702		lincs	LSM-32244;	;formula	C20H26N4O3S2
chebi:59791				gibberellin A3 O-beta-D-glucoside(1-)		2beta-(beta-D-glucopyranosyloxy)-2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylate	gibberellin A3 O-beta-D-glucoside	(1R,2R,5S,8S,9S,10R,11S,12S)-12-(beta-D-glucopyranosyloxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylate	507.50700	InChI=1S/C25H32O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(22(2,21(32)36-25)18(25)14(23)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h4,6,11-18,20,26-29,33H,1,3,5,7-9H2,2H3,(H,30,31)/p-1/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1	C25H31O11	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C[C@@]21OC3=O	WUTOEZVIPGBMEA-HRHVLVCKSA-M		chebi:59139		formula	C25H31O11
chebi:80687				Cinchonamine		InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-14(13)11-18(21)19-16(8-10-22)15-5-3-4-6-17(15)20-19/h2-6,13-14,18,20,22H,1,7-12H2/t13?,14?,18-/m0/s1	OCCc1c([nH]c2ccccc12)[C@@H]1CC2CCN1CC2C=C	C19H24N2O	296.40670	YAUKSCGKZYUZRH-JRSKDTKFSA-N				kegg	C16727;	;formula	C19H24N2O
chebi:133453				6-O-(2-aminoethylphosphono)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)-D-myo-inositol		C32H59N2O28P	EtNP-6Manalpha1-2Manalpha1-6Manalpha1-4GlcNalpha1-6myoinositol	950.783	InChI=1S/C32H59N2O28P/c33-1-2-54-63(51,52)55-6-10-14(39)17(42)25(50)31(59-10)62-28-21(46)12(37)7(3-35)56-32(28)53-5-9-13(38)16(41)24(49)30(58-9)60-26-8(4-36)57-29(11(34)15(26)40)61-27-22(47)19(44)18(43)20(45)23(27)48/h7-32,35-50H,1-6,33-34H2,(H,51,52)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20-,21+,22+,23-,24+,25+,26-,27-,28+,29-,30-,31-,32+/m1/s1	RUOSZMLKJRMVTP-ZXBFNAQLSA-N	[6-O-(2-aminoethylphosphono)-(alpha-D-mannopyranosyl)]-(1->2)-(alpha-D-mannopyranosyl)-(1->6)-(alpha-D-mannopyranosyl)-(1->4)-(2-amino-2-deoxyalpha-D-glucopyranosyl)-(1->6)-D-myo-inositol	6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl-(1->6)-D-myo-inositol	6-O-(2-aminoethylphosphono)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)-D-myo-inositol	[C@@H]1([C@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(OCCN)(=O)O)O)O)O)O)O)O)O)N)O)O)O	EtNP-6Mana1-2Mana1-6Mana1-4GlcNa1-6myoinositol	(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 6-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranoside		chebi:17268		formula	C32H59N2O28P
chebi:46865				isocinchomeronic acid		InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)	2,5-pyridinedicarboxylic acid	pyridine-2,5-dicarboxylic acid	167.11890	pyridinedicarboxylic acid-(2,5)	LVPMIMZXDYBCDF-UHFFFAOYSA-N	OC(=O)c1ccc(nc1)C(O)=O	Isocinchomeronic acid	C7H5NO4		chebi:36112		beilstein	131697;	;gmelin	279305;	;formula	C7H5NO4;	;cas	100-26-5;	;reaxys	131697;	;metacyc	CPD-14136;	;pmid	13512348	16663283
chebi:86183				1-[(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine		PC(20:5w3/18:1w9)	Phosphatidylcholine(20:5n3/18:1n9)	Phosphatidylcholine(20:5w3/18:1w9)	GPCho(20:5n3/18:1n9)	806.10310	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-22,24-26,30,32,44H,6-7,9,11-13,15,17-19,23,27-29,31,33-43H2,1-5H3/b10-8-,16-14-,22-20-,24-21-,26-25-,32-30-/t44-/m1/s1	GPCho(20:5w3/18:1w9)	PC(20:5n3/18:1n9)	JZKMYCPNBSRARO-YMBRLFDISA-N	PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z))	1-Eicosapentaenoyl-2-oleoyl-sn-glycero-3-phosphocholine	(2R)-3-{[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	C46H80NO8P		chebi:64519		hmdb	HMDB08499;	;formula	C46H80NO8P;	;lipid_maps_instance	LMGP01011057
chebi:34906				Patent blue		InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1	566.668	SJEYSFABYSGQBG-UHFFFAOYSA-M	C27H31N2O6S2.Na	[Na+].CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1ccc(cc1S([O-])(=O)=O)S([O-])(=O)=O	Patent blue				cas	129-17-9;	;kegg	C13725;	;formula	C27H31N2O6S2.Na
chebi:60912				amoxicilloic acid		(2R,4S)-2-[(R)-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid	InChI=1S/C16H21N3O6S/c1-16(2)11(15(24)25)19-13(26-16)10(14(22)23)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,13,19-20H,17H2,1-2H3,(H,18,21)(H,22,23)(H,24,25)/t9-,10+,11+,13-/m1/s1	C16H21N3O6S	383.41900	[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O	LHHKJQFIKHAUIA-MPPDQPJWSA-N		chebi:7968		pmid	19968633	18163566	7226294	8021801;	;formula	C16H21N3O6S;	;reaxys	5648314
chebi:115127				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		487.633	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4CCOCC4	C27H41N3O5	KLLGWSLDFNRCLI-OSWQYVSFSA-N	InChI=1S/C27H41N3O5/c1-18-14-30(15-20-9-11-34-12-10-20)19(2)17-35-24-13-22(28-26(31)21-5-6-21)7-8-23(24)27(32)29(3)16-25(18)33-4/h7-8,13,18-21,25H,5-6,9-12,14-17H2,1-4H3,(H,28,31)/t18-,19+,25+/m0/s1		chebi:24995		lincs	LSM-26588;	;formula	C27H41N3O5
chebi:81856				dicamba		3,6-dichloro-o-anisic acid	3,6-dichloro-2-methoxybenzoic acid	C8H6Cl2O3	COc1c(Cl)ccc(Cl)c1C(O)=O	InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)	IWEDIXLBFLAXBO-UHFFFAOYSA-N	221.03700		chebi:25238	chebi:23697		wikipedia	Dicamba;	;pesticides	dicamba;	;pdbechem	D3M;	;kegg	C18597;	;formula	C8H6Cl2O3;	;cas	1918-00-9;	;patent	US2014329681;	;pmid	24420721	23726069	24351123;	;reaxys	2453039
chebi:58870				beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate(2-)		PJTTXANTBQDXME-VJRJJCRKSA-L	6-O-phosphonato-beta-D-fructofuranosyl alpha-D-mannopyranoside	OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1	beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate	420.26050	C12H21O14P				formula	C12H21O14P
chebi:120212				3,5-dichloro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]ethyl]benzamide		InChI=1S/C23H27Cl2N3O5/c1-32-18-4-2-17(3-5-18)27-23(31)28-20-7-6-19(33-21(20)13-29)8-9-26-22(30)14-10-15(24)12-16(25)11-14/h2-5,10-12,19-21,29H,6-9,13H2,1H3,(H,26,30)(H2,27,28,31)/t19-,20-,21+/m1/s1	C23H27Cl2N3O5	496.384	COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)C3=CC(=CC(=C3)Cl)Cl	YKQIDJUJSSSEIT-NJYVYQBISA-N				lincs	LSM-31655;	;formula	C23H27Cl2N3O5
chebi:28033		chebi:2005	chebi:20518		5,6beta-epoxy-5beta-cholestane		386.65350	C27H46O	[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@]44CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	(5beta,6beta)-5,6-epoxycholestane	InChI=1S/C27H46O/c1-18(2)9-8-10-19(3)21-11-12-22-20-17-24-27(28-24)15-7-6-14-26(27,5)23(20)13-16-25(21,22)4/h18-24H,6-17H2,1-5H3/t19-,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1	OJFSRAVBTAGBIM-NBGJRJMZSA-N		chebi:32955		kegg	C05417;	;reaxys	87816;	;formula	C27H46O
chebi:111448				4-[[5-[(2,6-dichlorophenyl)sulfonylmethyl]-2-furanyl]-oxomethyl]-1-piperazinecarboxylic acid ethyl ester		InChI=1S/C19H20Cl2N2O6S/c1-2-28-19(25)23-10-8-22(9-11-23)18(24)16-7-6-13(29-16)12-30(26,27)17-14(20)4-3-5-15(17)21/h3-7H,2,8-12H2,1H3	C19H20Cl2N2O6S	475.345	QZGMYCFITBDQMF-UHFFFAOYSA-N	CCOC(=O)N1CCN(CC1)C(=O)C2=CC=C(O2)CS(=O)(=O)C3=C(C=CC=C3Cl)Cl		chebi:48683		lincs	LSM-22904;	;formula	C19H20Cl2N2O6S
chebi:57732				4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-)		4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate	O\\C(=C/C(=C/C([O-])=O)C([O-])=O)C([O-])=O	4-carboxylato-2-hydroxyhexa-2,4-dienedioate trianion	C7H3O7	QWLUKZXOQAQUFQ-QEFWFIIXSA-K	199.09450	InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2-,4-1-		chebi:27092		formula	C7H3O7
chebi:94262				3-bromo-7-[(2-chlorophenyl)methylidene]-8-thiazolo[4,5]imidazo[1,2-b]pyridinone		InChI=1S/C15H7BrClN3OS/c16-9-6-11-13(18-7-9)20-14(21)12(22-15(20)19-11)5-8-3-1-2-4-10(8)17/h1-7H	392.659	C1=CC=C(C(=C1)C=C2C(=O)N3C4=NC=C(C=C4N=C3S2)Br)Cl	VCMZPVCCQDEZRB-UHFFFAOYSA-N	C15H7BrClN3OS				lincs	LSM-4885;	;formula	C15H7BrClN3OS
chebi:92843				N4-(3-bromophenyl)-N6-methylpyrido[3,4-d]pyrimidine-4,6-diamine		InChI=1S/C14H12BrN5/c1-16-13-6-11-12(7-17-13)18-8-19-14(11)20-10-4-2-3-9(15)5-10/h2-8H,1H3,(H,16,17)(H,18,19,20)	C14H12BrN5	KFHMLBXBRCITHF-UHFFFAOYSA-N	CNC1=NC=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Br	330.183				lincs	LSM-3069;	;formula	C14H12BrN5
chebi:131025				3-[(3aR,4S,9bR)-4-(hydroxymethyl)-5-methyl-1-(2-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile		CC1=CC=CC=C1S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CC=CC(=C5)C#N)N([C@@H]3CO)C	473.589	InChI=1S/C27H27N3O3S/c1-18-6-3-4-9-26(18)34(32,33)30-13-12-22-25(17-31)29(2)24-11-10-21(15-23(24)27(22)30)20-8-5-7-19(14-20)16-28/h3-11,14-15,22,25,27,31H,12-13,17H2,1-2H3/t22-,25-,27-/m1/s1	NGROXWJPGSKSFY-AVPJRLCVSA-N	C27H27N3O3S				lincs	LSM-42573;	;formula	C27H27N3O3S
chebi:117852				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C29H41N3O5	InChI=1S/C29H41N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,33H,8-10,15,17-19H2,1-4H3,(H,31,34)/t20-,21+,22-,27-/m1/s1	511.654	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC	AOLQWFIMADKXQA-RSOWOKRSSA-N		chebi:24995		lincs	LSM-29301;	;formula	C29H41N3O5
chebi:52712				bepridil hydrochloride		403.00100	C24H35ClN2O	InChI=1S/C24H34N2O.ClH/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22;/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3;1H	[H+].[Cl-].CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1	N-benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline hydrochloride	JXBBWYGMTNAYNM-UHFFFAOYSA-N				beilstein	6460230;	;cas	68099-86-5;	;formula	C24H35ClN2O
chebi:53420				poly(N-vinylimidazole) macromolecule		Poly(1-vinylimidazole)	poly[1-(1H-imidazol-1-yl)ethylene]	(C5H6N2)n	PVIM	poly(1-ethenyl-1H-imidazole)	poly(N-vinylimidazole)	N-Vinylimidazole polymer	Polyvinylimidazole	Poly(N-vinylimidazole)	N-Vinylimidazole homopolymer	1-Vinylimidazole homopolymer	Poly(vinylimidazole)				cas	25232-42-2;	;formula	(C5H6N2)n
chebi:37555		chebi:25688	chebi:13782	chebi:10614		omega-carboxyacyl-CoA		omega-carboxyacyl-CoA	omega-Carboxyacyl-CoA		chebi:17984		kegg	C03188;	;formula	
chebi:36707		chebi:63915	chebi:595	chebi:11496	chebi:19004	chebi:19434	chebi:11238		2-acetyl-1-alkyl-sn-glycero-3-phosphocholine		298.25000	2-acetyl-1-alkyl-sn-glycero-3-phosphocholine zwitterion	1-Alkyl-2-acetyl-sn-glycero-3-phosphocholine	1-alkyl-2-acetyl-sn-glycero-3-phosphocholines	platelet-activating factor	CC(=O)O[C@H](CO[*])COP([O-])(=O)OCC[N+](C)(C)C	C10H21NO7PR	1-O-alkyl-2-acetyl-sn-glycero-3-phosphocholine		chebi:36702		kegg	C04598;	;pmid	7639802;	;formula	C10H21NO7PR	298.25000
chebi:76472				(R)-3-hydroxymontanoyl-CoA		CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(R)-3-hydroxymontanoyl-coenzyme A	InChI=1S/C49H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h35-38,42-44,48,57,60-61H,4-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/t37-,38-,42-,43-,44+,48-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxyoctacosanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(R)-3-hydroxyoctacosanoyl-CoA	(R)-3-hydroxyoctacosanoyl-coenzyme A	NTFBHMWCTYUQPR-LAOISBJJSA-N	1190.26100	C49H90N7O18P3S		chebi:15456	chebi:61910	chebi:20060		formula	C49H90N7O18P3S
chebi:126841				4-[4-[(6S,7S,8S)-8-(hydroxymethyl)-2-oxo-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile		DEKGAOOYVBFWKT-VIZSFHNOSA-N	389.448	InChI=1S/C23H23N3O3/c1-2-21(28)25-12-19-23(20(14-27)26(19)22(29)13-25)18-9-7-17(8-10-18)16-5-3-15(11-24)4-6-16/h3-10,19-20,23,27H,2,12-14H2,1H3/t19-,20-,23+/m1/s1	CCC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N	C23H23N3O3		chebi:18379		lincs	LSM-38404;	;formula	C23H23N3O3
chebi:23454				cycloaudenol		cycloaudenol		chebi:35348		formula	
chebi:37471				cis-9,10-dihydrophenanthrene-9,10-diol		(9R,10S)-9,10-dihydrophenanthrene-9,10-diol	C14H12O2	MFXNBQWUTDDOKE-OKILXGFUSA-N	InChI=1S/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H/t13-,14+	212.24388	O[C@H]1[C@@H](O)c2ccccc2-c2ccccc12		chebi:37469		beilstein	2053334;	;formula	C14H12O2
chebi:128232				1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-[oxo(pyridin-4-yl)methyl]-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		434.489	C24H26N4O4	LRICTGYJZSQIRK-HXUWFJFHSA-N	InChI=1S/C24H26N4O4/c1-15(30)27-12-24(13-27)14-28(23(31)16-6-8-25-9-7-16)20(11-29)22-21(24)18-5-4-17(32-3)10-19(18)26(22)2/h4-10,20,29H,11-14H2,1-3H3/t20-/m1/s1	CC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)C5=CC=NC=C5				lincs	LSM-39787;	;formula	C24H26N4O4
chebi:31713				Iotalamic acid		Iothalamic acid	C11H9I3N2O4	Iotalamic acid				cas	2276-90-6;	;kegg	D01258;	;formula	C11H9I3N2O4
chebi:86050				O-valeroylcarnitine		3-(pentanoyloxy)-4-(trimethylazaniumyl)butanoate	O-valeroylcarnitines	245.31530	O-valerylcarnitine	valeroylcarnitine	CCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	C12H23NO4	VSNFQQXVMPSASB-UHFFFAOYSA-N	InChI=1S/C12H23NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h10H,5-9H2,1-4H3		chebi:86492		formula	C12H23NO4
chebi:30124				difluorochlorate(1-)		difluoridochlorate(1-)	ClF2	F[Cl-]F	73.44951	WONOLTWTXSUXQB-UHFFFAOYSA-N	FClF(-)	[ClF2](-)	InChI=1S/ClF2/c2-1-3/q-1				cas	16892-05-0;	;gmelin	259588;	;formula	ClF2
chebi:35489				organic disulfide		disulfides	S2R2	[*]SS[*]	organic disulfides	64.13000				formula	S2R2
chebi:76153				flunixin(1-)		C14H10F3N2O2	InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)/p-1	Cc1c(Nc2ncccc2C([O-])=O)cccc1C(F)(F)F	2-{[2-methyl-3-(trifluoromethyl)phenyl]amino}nicotinate	flunixin anion	NOOCSNJCXJYGPE-UHFFFAOYSA-M	295.23660		chebi:35757		formula	C14H10F3N2O2
chebi:89654				4-Hydroxy-benzenepropanedioate		3-(4-hydroxyphenoxy)-3-oxopropanoic acid	C9H8O5	InChI=1S/C9H8O5/c10-6-1-3-7(4-2-6)14-9(13)5-8(11)12/h1-4,10H,5H2,(H,11,12)	C=1C=C(C=CC1O)OC(CC(=O)O)=O	LEOVWDSHDAVANJ-UHFFFAOYSA-N	196.157		chebi:36054		hmdb	HMDB59809;	;pmid	22624806;	;formula	C9H8O5
chebi:120956				1-[(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(4-methylphenyl)-1-[2-(4-morpholinyl)ethyl]thiourea		InChI=1S/C26H36N4OS/c1-3-29-12-4-5-23-19-22(8-11-25(23)29)20-30(14-13-28-15-17-31-18-16-28)26(32)27-24-9-6-21(2)7-10-24/h6-11,19H,3-5,12-18,20H2,1-2H3,(H,27,32)	452.657	CCN1CCCC2=C1C=CC(=C2)CN(CCN3CCOCC3)C(=S)NC4=CC=C(C=C4)C	C26H36N4OS	FOJJXKWZYROMHF-UHFFFAOYSA-N				lincs	LSM-32399;	;formula	C26H36N4OS
chebi:107300				N-(4,5-diphenyl-2-oxazolyl)-2-[(1-methyl-5-tetrazolyl)thio]acetamide		392.436	InChI=1S/C19H16N6O2S/c1-25-19(22-23-24-25)28-12-15(26)20-18-21-16(13-8-4-2-5-9-13)17(27-18)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,20,21,26)	C19H16N6O2S	CN1C(=NN=N1)SCC(=O)NC2=NC(=C(O2)C3=CC=CC=C3)C4=CC=CC=C4	DMFWXHHFEQTDEK-UHFFFAOYSA-N				lincs	LSM-18654;	;formula	C19H16N6O2S
chebi:46978				thiazinemonocarboxylic acid		thiazinemonocarboxylic acids		chebi:25384		formula	
chebi:68068				Ramonanin D, (rel)-		COc1cc(ccc1O)[C@H]1O[C@@H](c2ccc(O)c(OC)c2)[C@@]2(CCC3=C(C2)[C@H](O[C@@H]3c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)C1=C	680.73960	InChI=1S/C40H40O10/c1-21-36(22-6-10-28(41)32(16-22)45-2)50-39(25-9-13-31(44)35(19-25)48-5)40(21)15-14-26-27(20-40)38(24-8-12-30(43)34(18-24)47-4)49-37(26)23-7-11-29(42)33(17-23)46-3/h6-13,16-19,36-39,41-44H,1,14-15,20H2,2-5H3/t36-,37+,38+,39-,40+/m0/s1	C40H40O10	GVLSMMAPMUCRRO-UHBFVKAMSA-N				pmid	21391655;	;formula	C40H40O10
chebi:94192				N-hydroxy-1-[(4-methoxyphenyl)methyl]-6-indolecarboxamide		AJRGHIGYPXNABY-UHFFFAOYSA-N	C17H16N2O3	296.321	InChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)	COC1=CC=C(C=C1)CN2C=CC3=C2C=C(C=C3)C(=O)NO		chebi:46921		lincs	LSM-4812;	;formula	C17H16N2O3
chebi:51594				1,6-diphenylhexatriene		232.31964	Diphenylhexatriene	1,6-Diphenyl-1,3,5-hexatriene	c1ccc(cc1)\\C=C\\C=C\\C=C\\c1ccccc1	InChI=1S/C18H16/c1(5-11-17-13-7-3-8-14-17)2-6-12-18-15-9-4-10-16-18/h1-16H/b2-1+,11-5+,12-6+	BOBLSBAZCVBABY-WPWUJOAOSA-N	C18H16	1,1'-(1E,3E,5E)-hexa-1,3,5-triene-1,6-diyldibenzene				cas	1720-32-7;	;formula	C18H16
chebi:63277				UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(1-)		FUUMLYWEEZBCQR-UINYWEPJSA-M	UDP-N-acetylbacillosamine	589.36160	InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-1/t6-,8-,10-,11-,12-,13+,14-,15-,16-/m1/s1	4-azaniumyl-4,6-dideoxy-N-acetyl-alpha-D-glucosamine(1-)	uridine 5'-[3-(2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucopyranosyl) diphosphate]	C17H27N4O15P2	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1[NH3+]				pmid	17087520	21542610;	;formula	C17H27N4O15P2
chebi:119845				LSM-31289		C24H22N6O4	COCCN1C=NC2=C(C1=O)C3=NC4=CC=CC=C4N=C3N2N=CC5=CC(=C(C=C5)OC)OC	WEGVHOHGSOBPQG-UHFFFAOYSA-N	458.470	InChI=1S/C24H22N6O4/c1-32-11-10-29-14-25-22-20(24(29)31)21-23(28-17-7-5-4-6-16(17)27-21)30(22)26-13-15-8-9-18(33-2)19(12-15)34-3/h4-9,12-14H,10-11H2,1-3H3				lincs	LSM-31289;	;formula	C24H22N6O4
chebi:111708				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		InChI=1S/C30H39N3O7/c1-19-14-33(20(2)17-34)30(36)23-5-4-6-24(31-29(35)22-9-11-37-12-10-22)28(23)40-27(19)16-32(3)15-21-7-8-25-26(13-21)39-18-38-25/h4-8,13,19-20,22,27,34H,9-12,14-18H2,1-3H3,(H,31,35)/t19-,20+,27-/m0/s1	C30H39N3O7	553.648	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	NQBSYXGUJZNUSC-VKIDHGPPSA-N				lincs	LSM-23122;	;formula	C30H39N3O7
chebi:27633		chebi:944	chebi:19394		2,6-dichlorohydroquinone		Oc1cc(Cl)c(O)c(Cl)c1	2,6-dichlorobenzene-1,4-diol	179.00100	C6H4Cl2O2	QQAHQUBHRBQWBL-UHFFFAOYSA-N	InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H		chebi:23700		cas	20103-10-0;	;kegg	C07097;	;knapsack	C00007487;	;formula	C6H4Cl2O2;	;reaxys	1945373
chebi:101122				N-[(4S,7S,8R)-5-[1,3-benzodioxol-5-yl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		561.649	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC4=C(C=C3)OCO4)C	UZJARJIYRQCXCT-RPPIVITFSA-N	C27H35N3O8S	InChI=1S/C27H35N3O8S/c1-6-39(33,34)28-20-8-10-22-21(12-20)27(32)29(4)14-25(35-5)17(2)13-30(18(3)15-36-22)26(31)19-7-9-23-24(11-19)38-16-37-23/h7-12,17-18,25,28H,6,13-16H2,1-5H3/t17-,18-,25-/m0/s1		chebi:24995		lincs	LSM-12491;	;formula	C27H35N3O8S
chebi:127143				1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-[4-oxanyl(oxo)methyl]-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		ZLGPKBFYEDHWBK-JOCHJYFZSA-N	C26H35N3O5	InChI=1S/C26H35N3O5/c1-17(31)29-16-26(8-10-28(11-9-26)25(32)18-6-12-34-13-7-18)23-20-5-4-19(33-3)14-21(20)27(2)24(23)22(29)15-30/h4-5,14,18,22,30H,6-13,15-16H2,1-3H3/t22-/m1/s1	CC(=O)N1CC2(CCN(CC2)C(=O)C3CCOCC3)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C	469.574				lincs	LSM-38705;	;formula	C26H35N3O5
chebi:80975				2-(7'-Methylthio)heptylmalic acid		278.36500	CSCCCCCCCC(O)(CC(O)=O)C(O)=O	2-(7'-Methylthio)heptylmalate	C12H22O5S	PWAKELUEEHWVFQ-UHFFFAOYSA-N	InChI=1S/C12H22O5S/c1-18-8-6-4-2-3-5-7-12(17,11(15)16)9-10(13)14/h17H,2-9H2,1H3,(H,13,14)(H,15,16)		chebi:35692		kegg	C17230;	;knapsack	C00007650;	;formula	C12H22O5S
chebi:93041				3-amino-2-[(3,5-ditert-butyl-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3-mercapto-2-propenenitrile		316.463	InChI=1S/C18H24N2OS/c1-17(2,3)13-8-11(7-12(10-19)16(20)22)9-14(15(13)21)18(4,5)6/h7-9,22H,20H2,1-6H3	CC(C)(C)C1=CC(=CC(=C(N)S)C#N)C=C(C1=O)C(C)(C)C	C18H24N2OS	LCUMYVYIHXYBIA-UHFFFAOYSA-N				lincs	LSM-3320;	;formula	C18H24N2OS
chebi:75023				Ins-1-P-6-Man-1-2-Ins-1-P-Cer C(2-)		821.52100	O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)C(O)[*]	M(IP)2C-C(2-)	C24H41NO26P2R2	Inositol-P-mannose-inositol-P-ceramide C(2-)		chebi:74997		formula	C24H41NO26P2R2
chebi:94822				6-(methylamino)hexane-1,2,3,4,5-pentol 2-[2-methyl-3-(trifluoromethyl)anilino]-3-pyridinecarboxylic acid		InChI=1S/C14H11F3N2O2.C7H17NO5/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-7H,1H3,(H,18,19)(H,20,21);4-13H,2-3H2,1H3	CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F.CNCC(C(C(C(CO)O)O)O)O	MGCCHNLNRBULBU-UHFFFAOYSA-N	491.459	C21H28F3N3O7				lincs	LSM-6033;	;formula	C21H28F3N3O7
chebi:126519				(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	C28H34N4O3	474.596	InChI=1S/C28H34N4O3/c1-19-7-5-6-8-24(19)23-13-25-27(30-14-23)35-26(17-31(4)16-22-9-11-29-12-10-22)20(2)15-32(28(25)34)21(3)18-33/h5-14,20-21,26,33H,15-18H2,1-4H3/t20-,21+,26-/m1/s1	JCOLJGTTWDEFNT-YZIHRLCOSA-N				lincs	LSM-38083;	;formula	C28H34N4O3
chebi:84964				1,2-triacontanediol		C30H62O2	1,2-dihydroxytriacontane	454.81210	InChI=1S/C30H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30(32)29-31/h30-32H,2-29H2,1H3	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CO	triacontane-1,2-diol	HQAZKQIPCWKWFM-UHFFFAOYSA-N				reaxys	13328817;	;formula	C30H62O2
chebi:115443				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C27H34N4O5S2	558.716	InChI=1S/C27H34N4O5S2/c1-19-15-31(17-26-28-12-13-37-26)20(2)18-36-24-14-21(29-38(33,34)22-8-6-5-7-9-22)10-11-23(24)27(32)30(3)16-25(19)35-4/h5-14,19-20,25,29H,15-18H2,1-4H3/t19-,20+,25+/m1/s1	DFOOTVJERHUVDB-RNHFSVANSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4		chebi:24995		lincs	LSM-26900;	;formula	C27H34N4O5S2
chebi:97768				LSM-9147		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C#N)C5=CC=CC=C5N2C)[C@@H](C)CO	600.730	InChI=1S/C33H36N4O5S/c1-22-18-37(23(2)20-38)33(39)32-31(28-14-7-8-15-29(28)36(32)4)27-13-6-5-11-25(27)21-42-30(22)19-35(3)43(40,41)26-12-9-10-24(16-26)17-34/h5-16,22-23,30,38H,18-21H2,1-4H3/t22-,23-,30+/m0/s1	C33H36N4O5S	DEQYHGFYIZKXEQ-ZTNZZFSWSA-N		chebi:46867		lincs	LSM-9147;	;formula	C33H36N4O5S
chebi:84518				3-(all-trans-decaprenyl)benzene-1,2-diol		3-(all-trans-decaprenyl)benzene-1,2-diol	InChI=1S/C56H86O2/c1-44(2)22-12-23-45(3)24-13-25-46(4)26-14-27-47(5)28-15-29-48(6)30-16-31-49(7)32-17-33-50(8)34-18-35-51(9)36-19-37-52(10)38-20-39-53(11)42-43-54-40-21-41-55(57)56(54)58/h21-22,24,26,28,30,32,34,36,38,40-42,57-58H,12-20,23,25,27,29,31,33,35,37,39,43H2,1-11H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-42+	CAUJTFNFOAMXRT-XRBHBMLSSA-N	791.28080	3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]benzene-1,2-diol	C56H86O2	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cccc(O)c1O	2-decaprenyl-6-hydroxyphenol		chebi:62729		metacyc	CPD-9867;	;formula	C56H86O2
chebi:16316		chebi:6197	chebi:13089	chebi:21250		N-hydroxy-L-aspartic 1-amide		L-aspartylhydroxamate	(3S)-3-amino-4-(hydroxyamino)-4-oxobutanoic acid	L-Aspartylhydroxamate	GBEKONQCRZCCRM-REOHCLBHSA-N	C4H8N2O4	N-hydroxy-L-aspartic acid 1-amide	N-hydroxy-L-alpha-asparagine	148.11740	N[C@@H](CC(O)=O)C(=O)NO	InChI=1S/C4H8N2O4/c5-2(1-3(7)8)4(9)6-10/h2,10H,1,5H2,(H,6,9)(H,7,8)/t2-/m0/s1	N-hydroxy-L-aspartic 1-amide		chebi:24650		formula	C4H8N2O4
chebi:113796				(2R,3S)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		InChI=1S/C24H34N4O3/c1-17-13-28(18(2)16-29)24(30)20-7-6-8-21(26(3)4)23(20)31-22(17)15-27(5)14-19-9-11-25-12-10-19/h6-12,17-18,22,29H,13-16H2,1-5H3/t17-,18-,22-/m0/s1	OVBQAIOLOOTXQW-SPEDKVCISA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO	426.553	C24H34N4O3		chebi:23665		lincs	LSM-25228;	;formula	C24H34N4O3
chebi:31160				Aceglatone		C10H10O8	Aceglatone				cas	642-83-1;	;kegg	D01805;	;formula	C10H10O8
chebi:116566				5-(4-fluorophenyl)sulfonyl-1-(2-methylpropyl)-4-nitro-2-propan-2-ylimidazole		369.413	InChI=1S/C16H20FN3O4S/c1-10(2)9-19-14(11(3)4)18-15(20(21)22)16(19)25(23,24)13-7-5-12(17)6-8-13/h5-8,10-11H,9H2,1-4H3	CC(C)CN1C(=C(N=C1C(C)C)[N+](=O)[O-])S(=O)(=O)C2=CC=C(C=C2)F	QRLCLCSHNIFDFF-UHFFFAOYSA-N	C16H20FN3O4S				lincs	LSM-28021;	;formula	C16H20FN3O4S
chebi:75078				N(1)-methylpseudouridine 5'-monophosphate		VORAOZTXNOXTGQ-XUTVFYLZSA-N	N(1)-methylpseudouridylic acid	(1S)-1,4-anhydro-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol	InChI=1S/C10H15N2O9P/c1-12-2-4(9(15)11-10(12)16)8-7(14)6(13)5(21-8)3-20-22(17,18)19/h2,5-8,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,8+/m1/s1	N(1)-methylpseudouridine 5'-phosphate	C10H15N2O9P	Cn1cc([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	338.20790				formula	C10H15N2O9P
chebi:74001				1-O-octadecyl-sn-glycerol		C21H44O3	CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO	MAG(O-18:0/0:0/0:0)	(S)-octadecylglycerol	LysoMG(18:0e)	batyl alcohol	LysoMG(O-18:0)	344.57230	MG(18:0e/0:0/0:0)	InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3/t21-/m0/s1	(2S)-3-(octadecyloxy)propane-1,2-diol	(S)-batyl alcohol	(S)-1-O-octadecylglycerol	1-O-octadecyl-sn-glycerol	(S)-3-(octadecyloxy)-1,2-propanediol	OGBUMNBNEWYMNJ-NRFANRHFSA-N		chebi:34117	chebi:15850		kegg	C13858;	;hmdb	HMDB11143;	;pmid	1630273	8793009	1511492;	;formula	C21H44O3;	;reaxys	1725676
chebi:47426		chebi:47425	chebi:5198		furosemide		Lasix (TN)	Furosemide	2-Furfurylamino-4-chloro-5-sulfamoylbenzoic acid	NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl	InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)	Frusemide	C12H11ClN2O5S	4-chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoic acid	330.74400	4-Chloro-N-furfuryl-5-sulfamoylanthranilic acid	ZZUFCTLCJUWOSV-UHFFFAOYSA-N	4-Chloro-5-sulfamoyl-N-furfuryl-anthranilic acid	4-Chloro-N-(2-furylmethyl)-5-sulfamoylanthranilic acid		chebi:35358	chebi:23134		wikipedia	Furosemide;	;lincs	LSM-5847;	;kegg	D00331;	;hmdb	HMDB01933;	;formula	C12H11ClN2O5S	330.74400;	;cas	54-31-9;	;drugbank	DB00695;	;pmid	15286542	18701232;	;reaxys	1399731
chebi:78794				1-(1Z-alkenyl)-sn-glycero-3-phospho-1D-myo-inositol(1-)		O[C@H](CO\\C=C/[*])COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	1-O-(alk-1Z-enyl)-sn-glycero-3-phospho-1D-myo-inositol	C11H19O11PR		chebi:78793		formula	C11H19O11PR
chebi:57763				limonoate(2-)		WOJQWDNWUNSRTA-MSGMIQHVSA-L	C26H32O10	504.52630	(1S,3'S,3aR,5aR,6R,7S,9aR,9bR)-1-(carboxylatomethyl)-7-[(R)-3-furyl(hydroxy)methyl]-9b-(hydroxymethyl)-3,3,5a,7-tetramethyl-5-oxodecahydro-3H-spiro[naphtho[1,2-c]furan-6,2'-oxirane]-3'-carboxylate	[H][C@@]1(CC([O-])=O)OC(C)(C)[C@]2([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]33O[C@@H]3C([O-])=O)[C@@]12CO	InChI=1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/p-2/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1	limonoate dianion		chebi:28965		formula	C26H32O10
chebi:89902				3,4-Methyleneazelaic acid		OC(=O)CCCCC(=C)C(=C)CC(O)=O	3,4-dimethylidenenonanedioic acid	DHNSTMIMQCKEPC-UHFFFAOYSA-N	InChI=1S/C11H16O4/c1-8(9(2)7-11(14)15)5-3-4-6-10(12)13/h1-7H2,(H,12,13)(H,14,15)	C11H16O4	212.243		chebi:35819		hmdb	HMDB59744;	;pmid	2338430;	;formula	C11H16O4
chebi:109674				4-(2-furanyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester		266.318	C12H14N2O3S	CCOC(=O)C1=C(NC(=S)NC1C2=CC=CO2)C	InChI=1S/C12H14N2O3S/c1-3-16-11(15)9-7(2)13-12(18)14-10(9)8-5-4-6-17-8/h4-6,10H,3H2,1-2H3,(H2,13,14,18)	ZMMCCRDZRJWDQX-UHFFFAOYSA-N		chebi:78574		lincs	LSM-21102;	;formula	C12H14N2O3S
chebi:72036				phosphatidylserine 28:0(1-)		PS 28:0	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	phosphatidylserine(28:0)	678.8544	C34H65NO10P	PS(28:0)		chebi:57262		formula	C34H65NO10P
chebi:87656				hexanoate ester		C(CCCCC)(=O)O*	C6H11O2R	caproate ester	caproate esters	hexanoate esters	hexanoate ester		chebi:35748		pmid	23383323;	;formula	C6H11O2R
chebi:51581				benzimidazole-4,7-quinone		4,7-benzimidazolequinone	O=C1C=CC(=O)c2[nH]cnc12	C7H4N2O2	4,7-Benzimidazoledione	InChI=1S/C7H4N2O2/c10-4-1-2-5(11)7-6(4)8-3-9-7/h1-3H,(H,8,9)	UVXXFOQQHBSTIC-UHFFFAOYSA-N	1H-benzimidazole-4,7-dione	148.11894		chebi:51578	chebi:25830		cas	7711-39-9;	;beilstein	4484;	;formula	C7H4N2O2
chebi:62576				bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate(3-)		499.23250	(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl (1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonatooxy)cyclohexyl phosphate	C12H21O17P2	O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]2O)[C@@H](O)[C@@H]1O	bis(1L-myo-inositol) 3,1'-phosphate 1-phosphate	ZFRNHZNPYSOZBU-MCUIPIIISA-K	InChI=1S/C12H24O17P2/c13-1-2(14)5(17)10(6(18)3(1)15)28-31(25,26)29-12-8(20)4(16)7(19)11(9(12)21)27-30(22,23)24/h1-21H,(H,25,26)(H2,22,23,24)/p-3/t1-,2-,3+,4-,5-,6-,7-,8+,9+,10-,11+,12-/m0/s1				pmid	17526717	6368527;	;formula	C12H21O17P2;	;metacyc	CPD-12856
chebi:27733		chebi:6460		(2R)-2-[(2S,5S)-5-methyl-5-vinyltetrahydrofuran-2-yl]propanal		Lilac aldehyde	InChI=1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3/t8-,9-,10+/m0/s1	168.23280	(2R)-2-[(2S,5S)-5-ethenyl-5-methyltetrahydrofuran-2-yl]propanal	(2R)-2-[(2S,5S)-5-methyl-5-vinyltetrahydrofuran-2-yl]propanal	C10H16O2	YPZQHCLBLRWNMJ-LPEHRKFASA-N	[H]C(=O)[C@H](C)[C@]1([H])CC[C@](C)(O1)C=C		chebi:25038		cas	81967-88-6;	;kegg	C08498;	;knapsack	C00001316;	;formula	C10H16O2
chebi:117834				4-fluoro-N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		565.699	InChI=1S/C28H40FN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20+,21-,27-/m0/s1	OPIQAKQROYPQNZ-WFQVPWNOSA-N	C28H40FN3O6S	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-29283;	;formula	C28H40FN3O6S
chebi:73040				O-glutarylcarnitine		InChI=1S/C12H21NO6/c1-13(2,3)8-9(7-11(16)17)19-12(18)6-4-5-10(14)15/h9H,4-8H2,1-3H3,(H-,14,15,16,17)	3-[(4-carboxybutanoyl)oxy]-4-(trimethylammonio)butanoate	C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCC(O)=O	glutarylcarnitine	275.29820	3-[(4-carboxybutanoyl)oxy]-4-(trimethylazaniumyl)butanoate	C12H21NO6	NXJAXUYOQLTISD-UHFFFAOYSA-N		chebi:17387		pmid	23315938;	;formula	C12H21NO6
chebi:63647				sotalol(1+)		CC(C)[NH2+]CC(O)c1ccc(NS(C)(=O)=O)cc1	273.37200	C12H21N2O3S	N-(2-hydroxy-2-{4-[(methylsulfonyl)amino]phenyl}ethyl)propan-2-aminium	ZBMZVLHSJCTVON-UHFFFAOYSA-O	InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3/p+1				reaxys	6417063;	;formula	C12H21N2O3S
chebi:105611				3-[[[[[5-(4-chlorophenyl)-2-furanyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-methoxybenzoic acid		UHEGZSZRLPTCPP-UHFFFAOYSA-N	430.863	C20H15ClN2O5S	InChI=1S/C20H15ClN2O5S/c1-27-16-7-4-12(19(25)26)10-14(16)22-20(29)23-18(24)17-9-8-15(28-17)11-2-5-13(21)6-3-11/h2-10H,1H3,(H,25,26)(H2,22,23,24,29)	COC1=C(C=C(C=C1)C(=O)O)NC(=S)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)Cl				lincs	LSM-16974;	;formula	C20H15ClN2O5S
chebi:120099				N-[(2S,3R,6S)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide		XEUNAZXFOLKMJY-ZTFGCOKTSA-N	C20H28FN3O4	InChI=1S/C20H28FN3O4/c1-24(2)11-5-10-22-19(26)12-14-8-9-17(18(13-25)28-14)23-20(27)15-6-3-4-7-16(15)21/h3-4,6-9,14,17-18,25H,5,10-13H2,1-2H3,(H,22,26)(H,23,27)/t14-,17-,18-/m1/s1	CN(C)CCCNC(=O)C[C@H]1C=C[C@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2F	393.453				lincs	LSM-31542;	;formula	C20H28FN3O4
chebi:10578				gamma-Thujaplicin		WKEWHSLZDDZONF-UHFFFAOYSA-N	gamma-Thujaplicin	InChI=1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12)	5-Isopropyltropolone	C10H12O2	CC(C)c1ccc(O)c(=O)cc1	164.201		chebi:3992		cas	672-76-4;	;kegg	C09905;	;knapsack	C00003063;	;formula	C10H12O2
chebi:50435				N-hydroxyputrescine		InChI=1S/C4H12N2O/c5-3-1-2-4-6-7/h6-7H,1-5H2	BKPWWGCYCSOYNQ-UHFFFAOYSA-N	C4H12N2O	104.15096	N-hydroxybutane-1,4-diamine	NCCCCNO				cas	6536-85-2;	;beilstein	2423955;	;formula	C4H12N2O
chebi:59037				5-(dimethylamino)-N-(4-aminobenzyl)naphthalene-1-sulfonamide		DNS-4ABA	C19H21N3O2S	SDYORVSJFIBPDX-UHFFFAOYSA-N	355.45400	InChI=1S/C19H21N3O2S/c1-22(2)18-7-3-6-17-16(18)5-4-8-19(17)25(23,24)21-13-14-9-11-15(20)12-10-14/h3-12,21H,13,20H2,1-2H3	N-(4-aminobenzyl)-5-(dimethylamino)naphthalene-1-sulfonamide	CN(C)c1cccc2c(cccc12)S(=O)(=O)NCc1ccc(N)cc1	5-dimethylamino-N-(4-hydroxylaminobenzyl)-1-naphthalenesulfonamide		chebi:35358		pmid	16308284;	;formula	C19H21N3O2S
chebi:58042				guanidinoethyl methyl phosphate zwitterion		InChI=1S/C4H12N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h2-3H2,1H3,(H,8,9)(H4,5,6,7)	COP([O-])(=O)OCCNC(N)=[NH2+]	C4H12N3O4P	PTALSLHNZQRENZ-UHFFFAOYSA-N	2-{[amino(iminio)methyl]amino}ethyl methyl phosphate	197.12950				formula	C4H12N3O4P
chebi:111158				3-fluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(3-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4	XXZJPGUPXRETOH-UMQWNRPGSA-N	C30H35FN4O6S	598.688	InChI=1S/C30H35FN4O6S/c1-20-17-35(29(36)13-22-7-6-12-32-16-22)21(2)19-41-27-11-10-24(15-26(27)30(37)34(3)18-28(20)40-4)33-42(38,39)25-9-5-8-23(31)14-25/h5-12,14-16,20-21,28,33H,13,17-19H2,1-4H3/t20-,21-,28-/m1/s1		chebi:24995		lincs	LSM-22601;	;formula	C30H35FN4O6S
chebi:31738				jadomycin B		CC[C@H](C)[C@]1(C)N2C3=C(C(=O)c4cccc(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)c4C3=O)c3c(O)cc(C)cc3[C@]2(C)OC1=O	C32H35NO9	UITDBHSAZAFMFR-SPCPTRTPSA-N	InChI=1S/C32H35NO9/c1-7-15(3)31(5)30(39)42-32(6)18-11-14(2)12-19(34)24(18)25-26(33(31)32)29(38)23-17(28(25)37)9-8-10-21(23)41-22-13-20(35)27(36)16(4)40-22/h8-12,15-16,20,22,27,34-36H,7,13H2,1-6H3/t15-,16-,20+,22-,27-,31-,32-/m0/s1	(1S,3aS)-1-[(2S)-butan-2-yl]-7-hydroxy-1,3a,5-trimethyl-2,8,13-trioxo-1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridin-12-yl 2,6-dideoxy-alpha-L-ribo-hexopyranoside	577.62164				cas	149633-99-8;	;kegg	C12395;	;knapsack	C00016835;	;formula	C32H35NO9
chebi:58693				(7R)-7-(4-carboxylatobutanamido)cephalosporanate		C15H16N2O8S	[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC([O-])=O)C([O-])=O	(6R,7R)-3-[(acetyloxy)methyl]-7-(4-carboxylatobutanamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	IXUSDMGLUJZNFO-BXUZGUMPSA-L	384.36100	(7R)-7-(4-carboxybutanamido)cephalosporanate	InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/p-2/t11-,14-/m1/s1		chebi:28965	chebi:52440		beilstein	6831373;	;formula	C15H16N2O8S
chebi:124615				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		594.701	InChI=1S/C35H38N4O5/c1-24-20-39(25(2)23-40)35(42)31-19-28(37-34(41)27-15-17-36-18-16-27)11-14-32(31)44-33(24)22-38(3)21-26-9-12-30(13-10-26)43-29-7-5-4-6-8-29/h4-19,24-25,33,40H,20-23H2,1-3H3,(H,37,41)/t24-,25+,33+/m1/s1	NYKHOXZKFLRULB-SQJKUQPUSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	C35H38N4O5		chebi:35618		lincs	LSM-36057;	;formula	C35H38N4O5
chebi:113466				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-naphthalenyl ester		509.598	C27H35N5O5	JATGFWCPGFHVCF-UMEGOILYSA-N	InChI=1S/C27H35N5O5/c1-19-14-32(20(2)17-33)26(34)9-6-12-31-15-23(28-29-31)18-36-25(19)16-30(3)27(35)37-24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13,15,19-20,25,33H,6,9,12,14,16-18H2,1-3H3/t19-,20-,25-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-24873;	;formula	C27H35N5O5
chebi:109248				3-(3,4-dimethoxyphenyl)-2-methyl-N-[2-(4-morpholinyl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide		C25H31N3O5	453.532	WHDIKNJNRRSIBR-UHFFFAOYSA-N	CN1C(C(C2=CC=CC=C2C1=O)C(=O)NCCN3CCOCC3)C4=CC(=C(C=C4)OC)OC	InChI=1S/C25H31N3O5/c1-27-23(17-8-9-20(31-2)21(16-17)32-3)22(18-6-4-5-7-19(18)25(27)30)24(29)26-10-11-28-12-14-33-15-13-28/h4-9,16,22-23H,10-15H2,1-3H3,(H,26,29)				lincs	LSM-20645;	;formula	C25H31N3O5
chebi:105933				4-(3-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione		225.699	InChI=1S/C9H8ClN3S/c1-6-11-12-9(14)13(6)8-4-2-3-7(10)5-8/h2-5H,1H3,(H,12,14)	C9H8ClN3S	UBQLDJNFYUHKTK-UHFFFAOYSA-N	CC1=NNC(=S)N1C2=CC(=CC=C2)Cl				lincs	LSM-17294;	;formula	C9H8ClN3S
chebi:111668				N-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-1-methyl-4-imidazolesulfonamide		505.632	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO	C24H35N5O5S	KTPUHGRRTQXBGV-GSHUGGBRSA-N	InChI=1S/C24H35N5O5S/c1-16-10-29(17(2)14-30)24(31)20-9-19(26-35(32,33)23-13-28(4)15-25-23)7-8-21(20)34-22(16)12-27(3)11-18-5-6-18/h7-9,13,15-18,22,26,30H,5-6,10-12,14H2,1-4H3/t16-,17+,22+/m0/s1		chebi:35358		lincs	LSM-23082;	;formula	C24H35N5O5S
chebi:127056				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide		527.740	YZZNHZAWCXSRFY-QFWOEDSFSA-N	InChI=1S/C31H49N3O4/c1-22-18-34(23(2)21-35)30(36)17-26-16-27(32-31(37)25-12-8-5-9-13-25)14-15-28(26)38-29(22)20-33(3)19-24-10-6-4-7-11-24/h14-16,22-25,29,35H,4-13,17-21H2,1-3H3,(H,32,37)/t22-,23+,29+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	C31H49N3O4				lincs	LSM-38619;	;formula	C31H49N3O4
chebi:104045				2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-[2-[methyl-(phenylmethyl)amino]ethyl] ester		479.526	CC1=NC(=C(C(C1C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCN(C)CC3=CC=CC=C3)C	C26H29N3O6	OEIGWXLWQNTHHG-UHFFFAOYSA-N	InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,22,24H,13-14,16H2,1-4H3				lincs	LSM-15403;	;formula	C26H29N3O6
chebi:104058				4-[(1-cyclopentyl-5-tetrazolyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methoxyphenol		ZLKIBTOQISIPFV-UHFFFAOYSA-N	C23H27N5O2	InChI=1S/C23H27N5O2/c1-30-21-14-17(10-11-20(21)29)22(23-24-25-26-28(23)19-8-4-5-9-19)27-13-12-16-6-2-3-7-18(16)15-27/h2-3,6-7,10-11,14,19,22,29H,4-5,8-9,12-13,15H2,1H3	405.494	COC1=C(C=CC(=C1)C(C2=NN=NN2C3CCCC3)N4CCC5=CC=CC=C5C4)O				lincs	LSM-15416;	;formula	C23H27N5O2
chebi:37490				1,4,5-trihydroxyanthraquinone		256.21032	1,4,5-trihydroxyanthraquinone	InChI=1S/C14H8O5/c15-7-3-1-2-6-10(7)14(19)12-9(17)5-4-8(16)11(12)13(6)18/h1-5,15-17H	C14H8O5	PRKNCOCERFKSLP-UHFFFAOYSA-N	1,4,5-trihydroxyanthracene-9,10-dione	Oc1cccc2C(=O)c3c(O)ccc(O)c3C(=O)c12	1,4,5-trihydroxy-9,10-anthraquinone		chebi:37488		beilstein	2220039;	;cas	2961-04-8;	;formula	C14H8O5
chebi:112983				2-[(4-chlorophenyl)sulfonylmethylidene]-4-thiazolidinone		C1C(=O)NC(=CS(=O)(=O)C2=CC=C(C=C2)Cl)S1	C10H8ClNO3S2	289.761	InChI=1S/C10H8ClNO3S2/c11-7-1-3-8(4-2-7)17(14,15)6-10-12-9(13)5-16-10/h1-4,6H,5H2,(H,12,13)	KXUWWMFEWAJUGE-UHFFFAOYSA-N		chebi:35358		lincs	LSM-24393;	;formula	C10H8ClNO3S2
chebi:18446				(+)-cucurbic acid		(3R,6S,7S)-cucurbic acid	CC\\C=C/C[C@@H]1[C@@H](O)CC[C@@H]1CC(O)=O	C12H20O3	InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+,11+/m1/s1	LYSGIJUGUGJIPS-UOMVISFLSA-N	{(1R,2S,3S)-3-hydroxy-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid	212.28540		chebi:35868		beilstein	5477675;	;cas	58240-50-9;	;kegg	C08482;	;knapsack	C00001305;	;formula	C12H20O3
chebi:66440				scleropyric acid		264.40300	InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2H,1,3-4,7-16H2,(H,18,19)	C17H28O2	OC(=O)CCCCCCCCCCC#CCCC=C	heptadec-16-en-12-ynoic acid	PZTFGAULNIGNTB-UHFFFAOYSA-N		chebi:15904	chebi:59202	chebi:25380		pmid	16204994;	;formula	C17H28O2;	;reaxys	10185191
chebi:16001		chebi:11881	chebi:20189	chebi:1658		3-phospho-D-glyceroyl dihydrogen phosphate		3-Phospho-D-glyceroyl phosphate	LJQLQCAXBUHEAZ-UWTATZPHSA-N	C3H8O10P2	266.03714	O[C@H](COP(O)(O)=O)C(=O)OP(O)(O)=O	1,3-Bisphospho-D-glycerate	(R)-2-Hydroxy-3-(phosphonooxy)-1-monoanhydride with phosphoric propanoic acid	(2R)-2-hydroxy-1-oxopropane-1,3-diyl bis(dihydrogen phosphate)	InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1		chebi:16826	chebi:28907		cas	38168-82-0;	;pdbechem	X15;	;kegg	C00236;	;knapsack	C00019552;	;formula	C3H8O10P2
chebi:17149		chebi:7181	chebi:12447	chebi:21595		N-acetyl-beta-D-glycosaminyl glycopeptide		N-acetyl-beta-D-glycosaminyl-glycopeptide	N-acetyl-beta-D-glycosaminyl glycopeptides		chebi:24396		formula	
chebi:119148				N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]cyclohexanecarboxamide		InChI=1S/C22H34N2O5S/c1-16-7-10-19(11-8-16)30(27,28)24-20-12-9-18(29-21(20)15-25)13-14-23-22(26)17-5-3-2-4-6-17/h7-8,10-11,17-18,20-21,24-25H,2-6,9,12-15H2,1H3,(H,23,26)/t18-,20-,21-/m0/s1	C22H34N2O5S	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCNC(=O)C3CCCCC3	438.583	DVSDZAFRLPIFCS-JBACZVJFSA-N				lincs	LSM-30597;	;formula	C22H34N2O5S
chebi:66829				orbiculin H		558.57370	(1S,2R,5S,6S,7R,8R,9R,12R)-5,8-Diacetoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0(1,6)]dodecane-7,12-diyl di(3-furoate)	C29H34O11	(3R,4R,5R,5aS,6S,9R,9aS,10R)-4,6-bis(acetyloxy)-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine-5,10-diyl difuran-3-carboxylate	InChI=1S/C29H34O11/c1-15-7-8-20(36-16(2)30)28(6)24(39-26(33)19-10-12-35-14-19)22(37-17(3)31)21-23(29(15,28)40-27(21,4)5)38-25(32)18-9-11-34-13-18/h9-15,20-24H,7-8H2,1-6H3/t15-,20+,21-,22-,23-,24+,28+,29-/m1/s1	1beta,8beta-diacetoxy-6alpha,9alpha-di(furoyloxy)-dihydro-beta-agarofuran	[H][C@]12[C@@H](OC(C)=O)[C@H](OC(=O)c3ccoc3)[C@]3(C)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(C)=O	CVKSZMJJSHWLSE-QFRBWOKISA-N		chebi:47622	chebi:37407		pmid	11809076;	;formula	C29H34O11;	;reaxys	9100608
chebi:115608				4-(2-quinoxalinylamino)benzoic acid ethyl ester		InChI=1S/C17H15N3O2/c1-2-22-17(21)12-7-9-13(10-8-12)19-16-11-18-14-5-3-4-6-15(14)20-16/h3-11H,2H2,1H3,(H,19,20)	293.321	C17H15N3O2	CCOC(=O)C1=CC=C(C=C1)NC2=NC3=CC=CC=C3N=C2	ZCLXAFUZIXNJHF-UHFFFAOYSA-N				lincs	LSM-27065;	;formula	C17H15N3O2
chebi:93861				5-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-2-oxanyl)oxy]-2-oxanyl]oxy]-7,8-dimethoxy-3-(4-methoxyphenyl)-1-benzopyran-4-one		COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3OC)OC)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(CO5)O)O)O	NGUSMSQYMDPBGF-UHFFFAOYSA-N	C29H34O15	622.572	InChI=1S/C29H34O15/c1-37-13-6-4-12(5-7-13)14-10-40-26-19(20(14)32)16(8-17(38-2)25(26)39-3)42-29-27(23(35)22(34)18(9-30)43-29)44-28-24(36)21(33)15(31)11-41-28/h4-8,10,15,18,21-24,27-31,33-36H,9,11H2,1-3H3		chebi:2440		lincs	LSM-4431;	;formula	C29H34O15
chebi:123966				N-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		596.759	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24-,25-,30+/m1/s1	C33H48N4O6	DXYWKCBATINIRK-GBRARVNLSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-35408;	;formula	C33H48N4O6
chebi:88851				PC(22:4(7Z,10Z,13Z,16Z)/16:1(9Z))		Phosphatidylcholine(22:4/16:1)	(2-{[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	STHWQCYHQJBDDB-SYONOARRSA-N	Phosphatidylcholine(38:5)	808.121	C([C@@](COC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h14,16-17,19-21,23-24,27-28,44H,6-13,15,18,22,25-26,29-43H2,1-5H3/b16-14-,19-17-,21-20-,24-23-,28-27-/t44-/m1/s1	PC(22:4/16:1)	Lecithin	Phosphatidylcholine(22:4n6/16:1n7)	GPCho(22:4/16:1)	1-Adrenoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	PC(22:4n6/16:1n7)	PC(38:5)	GPCho(38:5)	GPCho(22:4w6/16:1w7)	Phosphatidylcholine(22:4w6/16:1w7)	GPCho(22:4n6/16:1n7)	PC(22:4w6/16:1w7)	C46H82NO8P	PC aa C38:5		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08627;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO8P;	;pmid	24023812
chebi:42273				5-deazafolic acid		[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)c1c([H])c([H])c(N([H])C([H])([H])c2c([H])nc3n([H])c(nc(=O)c3c2[H])N([H])[H])c([H])c1[H])C(=O)O[H]	InChI=1S/C20H20N6O6/c21-20-25-16-13(18(30)26-20)7-10(9-23-16)8-22-12-3-1-11(2-4-12)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,7,9,14,22H,5-6,8H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,23,25,26,30)/t14-/m0/s1	NFARHPAOOHOWAL-AWEZNQCLSA-N	C20H20N6O6	5-DEAZAFOLIC ACID	440.40964	N-[(4-{[(2-amino-4-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid		chebi:21650		pdbechem	DZF;	;formula	C20H20N6O6
chebi:27657		chebi:7374	chebi:21820		N-succinyl-L-glutamic 5-semialdehyde		N-(3-carboxypropanoyl)-5-oxo-L-norvaline	InChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/t6-/m0/s1	N-Succinyl-L-glutamate 5-semialdehyde	[H]C(=O)CC[C@H](NC(=O)CCC(O)=O)C(O)=O	XTOKIEIBKARFSZ-LURJTMIESA-N	C9H13NO6	(2S)-2-[(3-carboxypropanoyl)amino]-5-oxopentanoic acid	(2S)-2-(3-Carboxypropanoylamino)-5-oxopentanoic acid	231.20266		chebi:24313	chebi:35735		kegg	C05932;	;formula	C9H13NO6
chebi:27578		chebi:10210	chebi:22443		alpha-amino-gamma-cyanobutanoic acid		2-amino-4-cyanobutyric acid	VZSTVUJXUYNIOQ-UHFFFAOYSA-N	128.12920	NC(CCC#N)C(O)=O	C5H8N2O2	alpha-amino-gamma-cyanobutyric acid	InChI=1S/C5H8N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)	5-nitrilonorvaline	2-Amino-4-cyanobutanoic acid		chebi:83925	chebi:80291		kegg	C05717;	;reaxys	2351718;	;formula	C5H8N2O2;	;lipid_maps_instance	LMFA01100038
chebi:80439				Delphinidin 3-O-sophoroside		627.52480	UYLDMCQVSGIZMI-ROOKUYIKSA-O	C27H31O17	InChI=1S/C27H30O17/c28-6-16-19(35)21(37)23(39)26(42-16)44-25-22(38)20(36)17(7-29)43-27(25)41-15-5-10-11(31)3-9(30)4-14(10)40-24(15)8-1-12(32)18(34)13(33)2-8/h1-5,16-17,19-23,25-29,35-39H,6-7H2,(H4-,30,31,32,33,34)/p+1/t16-,17-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1	OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O		chebi:71583		kegg	C16307;	;knapsack	C00006705;	;formula	C27H31O17
chebi:109884				(2R)-2-[(4R,5R)-5-[(dimethylamino)methyl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		WPCNIHGKOXVEOP-HLIPFELVSA-N	408.557	InChI=1S/C21H32N2O4S/c1-15(2)7-8-18-9-10-21-19(11-18)27-20(13-22(5)6)16(3)12-23(17(4)14-24)28(21,25)26/h9-11,15-17,20,24H,12-14H2,1-6H3/t16-,17-,20+/m1/s1	C21H32N2O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@H]1CN(C)C)[C@H](C)CO		chebi:35618		lincs	LSM-21312;	;formula	C21H32N2O4S
chebi:47320				2-amino-6-chloropyrazine		C4H4ClN3	129.54748	2-AMINO-6-CHLOROPYRAZINE				pdbechem	CIG;	;formula	C4H4ClN3
chebi:80726				AM-toxin I		InChI=1S/C23H31N3O6/c1-13(2)19-22(29)26-18(8-6-7-16-9-11-17(31-5)12-10-16)21(28)24-14(3)20(27)25-15(4)23(30)32-19/h9-13,15,18-19H,3,6-8H2,1-2,4-5H3,(H,24,28)(H,25,27)(H,26,29)/t15-,18-,19-/m0/s1	COc1ccc(CCC[C@@H]2NC(=O)[C@@H](OC(=O)[C@H](C)NC(=O)C(=C)NC2=O)C(C)C)cc1	SYONRRYXABHFOE-SNRMKQJTSA-N	C23H31N3O6	445.50870		chebi:35213		cas	53193-10-5;	;kegg	C16786;	;formula	C23H31N3O6
chebi:80599				5H-dibenzo[b,f]azepin-2-ol		2-Hydroxyiminostilbene	InChI=1S/C14H11NO/c16-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)15-14/h1-9,15-16H	FKCUOSGTQJAUQX-UHFFFAOYSA-N	C1=2C(C=CC=3C(N1)=CC=CC3)=CC(=CC2)O	C14H11NO	209.244	5H-dibenzo[b,f]azepin-2-ol				kegg	C16604;	;formula	C14H11NO
chebi:116693				1-(3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea		C14H22N2OS	NVQUWDLHPINZKL-UHFFFAOYSA-N	266.404	CCOCCCNC(=S)NC1=CC(=CC(=C1)C)C	InChI=1S/C14H22N2OS/c1-4-17-7-5-6-15-14(18)16-13-9-11(2)8-12(3)10-13/h8-10H,4-7H2,1-3H3,(H2,15,16,18)				lincs	LSM-28148;	;formula	C14H22N2OS
chebi:86753				lignin cw compound-2060		DOCHIFQQUJFTIC-IOCFVIRCSA-N	C39H36O10	InChI=1S/C39H36O10/c1-44-33-19-13-28(23-34(33)45-2)37-32(24-48-36(43)21-11-26-8-16-30(41)17-9-26)31-18-12-27(38(46-3)39(31)49-37)5-4-22-47-35(42)20-10-25-6-14-29(40)15-7-25/h4-21,23,32,37,40-41H,22,24H2,1-3H3/b5-4+,20-10+,21-11+/t32-,37?/m1/s1	664.230847352	COC=1C=CC(=CC1OC)C2[C@H](COC(\\C=C\\C3=CC=C(C=C3)O)=O)C=4C=CC(\\C=C\\COC(\\C=C\\C5=CC=C(C=C5)O)=O)=C(C4O2)OC				formula	C39H36O10
chebi:98365				N-[(2R,3S,6S)-6-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide		C21H27FN4O5	434.462	VZLRHERICGIZBB-BZSNNMDCSA-N	CC1=C(C(=NO1)C)NC(=O)NCC[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CC=C(C=C3)F	InChI=1S/C21H27FN4O5/c1-12-19(13(2)31-26-12)25-21(29)23-10-9-16-7-8-17(18(11-27)30-16)24-20(28)14-3-5-15(22)6-4-14/h3-6,16-18,27H,7-11H2,1-2H3,(H,24,28)(H2,23,25,29)/t16-,17-,18-/m0/s1				lincs	LSM-9744;	;formula	C21H27FN4O5
chebi:41501				(2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol		(2R,3R,4S)-5-FLUORO-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PIPERIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL	(2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol	KOYRLVBQHJNLQX-IFVHXUSFSA-N	InChI=1S/C29H32FNO4/c1-19-26(20-5-9-22(32)10-6-20)29(35-25-14-13-24(33)28(30)27(19)25)21-7-11-23(12-8-21)34-18-17-31-15-3-2-4-16-31/h5-14,19,26,29,32-33H,2-4,15-18H2,1H3/t19-,26+,29-/m0/s1	477.56712	C29H32FNO4	[H]Oc1c([H])c([H])c(c([H])c1[H])[C@]1([H])[C@@]([H])(Oc2c([H])c([H])c(O[H])c(F)c2[C@@]1([H])C([H])([H])[H])c1c([H])c([H])c(OC([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c1[H]				pdbechem	CM3;	;formula	C29H32FNO4
chebi:82762				1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol		885.11200	InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,39,42-47,50-54H,3-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,21-18-,24-22-,30-28-/t39-,42-,43-,44+,45-,46-,47-/m1/s1	Phosphatidylinositol(18:1n9/20:4n6)	1-Oleoyl-2-arachidonoyl-sn-glycero-3-phosphoinositol	PIno(18:1n9/20:4n6)	SHIZRFSRTKXRQL-PJBFRWFCSA-N	PI(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))	PIno(18:1/20:4)	(2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	1-(9Z)-octadecenoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho-1D-myo-inosito	PI(18:1n9/20:4n6)	Phosphatidylinositol(18:1w9/20:4w6)	1-(9Z)-octadecenoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol	PI(38:5)	PIno(38:5)	PI(18:1w9/20:4w6)	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	Phosphatidylinositol(38:5)	Phosphatidylinositol(18:1/20:4)	PI(18:1/20:4)	1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycero-3-phospho-(1'- myo-inositol)	C47H81O13P	PIno(18:1w9/20:4w6)		chebi:74577		hmdb	HMDB09844;	;formula	C47H81O13P;	;lipid_maps_instance	LMGP06010849
chebi:104248				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C26H41N3O5	WMGIIIYIYFXVGX-JXQFQVJHSA-N	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCOCC3)C	InChI=1S/C26H41N3O5/c1-6-25(30)27-21-7-8-23-22(13-21)26(31)28(4)16-24(32-5)18(2)14-29(19(3)17-34-23)15-20-9-11-33-12-10-20/h7-8,13,18-20,24H,6,9-12,14-17H2,1-5H3,(H,27,30)/t18-,19-,24-/m0/s1	475.622		chebi:24995		lincs	LSM-15613;	;formula	C26H41N3O5
chebi:84623				(Rp)-8-bromo-7-deaza-cAMPS		(2R,4aR,6R,7R,7aS)-6-(4-amino-6-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-7-hydroxy-2-sulfanyltetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one	8-bromo-7-deaza-Rp-cAMPS	OJTXRIQROSXWTR-ZTRBFTODSA-N	Nc1ncnc2n([C@@H]3O[C@@H]4CO[P@](S)(=O)O[C@H]4[C@H]3O)c(Br)cc12	InChI=1S/C11H12BrN4O5PS/c12-6-1-4-9(13)14-3-15-10(4)16(6)11-7(17)8-5(20-11)2-19-22(18,23)21-8/h1,3,5,7-8,11,17H,2H2,(H,18,23)(H2,13,14,15)/t5-,7-,8-,11-,22-/m1/s1	Rp-8-Br-7-CH-cAMPS	423.18000	C11H12BrN4O5PS	(Rp)-8-bromo-7-deazaadenosine-3',5'-cyclic monophosphorothioate				pmid	24605759;	;formula	C11H12BrN4O5PS
chebi:6088				Jervine		C27H39NO3	425.604	Jervine	CLEXYFLHGFJONT-DNMILWOZSA-N	C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C2=C1C	InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1				cas	469-59-0;	;kegg	C10811;	;knapsack	C00002253;	;formula	C27H39NO3
chebi:30918		chebi:42005	chebi:1488	chebi:2052	chebi:19999		3-dehydroshikimic acid		(-)-3-dehydroshikimic acid	3-dehydroshikimic acid	O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O	SLWWJZMPHJJOPH-PHDIDXHHSA-N	5-Dehydroshikimate	3-Dehydroshikimate	5-dehydroshikimic acid	InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1	C7H8O5	(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid	172.13540		chebi:35970	chebi:79020	chebi:35950	chebi:37125		wikipedia	3-Dehydroshikimic_acid;	;kegg	C02637;	;formula	C7H8O5;	;beilstein	2099598;	;drugbank	DB04347;	;reaxys	2938338;	;knapsack	C00019663;	;pmid	10514257
chebi:92360				2-chloro-6-(1-piperazinyl)pyrazine		C1CN(CCN1)C2=CN=CC(=N2)Cl	CJAWPFJGFFNXQI-UHFFFAOYSA-N	InChI=1S/C8H11ClN4/c9-7-5-11-6-8(12-7)13-3-1-10-2-4-13/h5-6,10H,1-4H2	198.653	C8H11ClN4				lincs	LSM-2443;	;formula	C8H11ClN4
chebi:4855				Eseridine		291.346	C15H21N3O3	CNC(=O)Oc1ccc2N(C)[C@H]3ON(C)CC[C@@]3(C)c2c1	Eseridine	InChI=1S/C15H21N3O3/c1-15-7-8-17(3)21-13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15-/m0/s1	CNBHDDBNEKKMJH-ZFWWWQNUSA-N				cas	25573-43-7;	;kegg	C09176	D07914;	;knapsack	C00001726;	;formula	C15H21N3O3
chebi:74660				(10Z,13Z,16Z)-docosatrienoyl-CoA		C43H72N7O17P3S	C22:3(omega-6)-CoA	NRFSUEZXHDEQRO-VCMLSESPSA-N	all-cis-(omega-6)-docosatrienoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C43H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,30-32,36-38,42,53-54H,4-7,10,13,16-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-,15-14-/t32-,36-,37-,38+,42-/m1/s1	(10Z,13Z,16Z)-docosatrienoyl-coenzyme A	1084.05500		chebi:33184	chebi:51006		formula	C43H72N7O17P3S
chebi:104522				(4R,7R,8R)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		484.611	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	VUTYSYZKXJFCMD-QINHECLXSA-N	InChI=1S/C22H36N4O6S/c1-14(2)23-22(28)26-11-15(3)20(31-6)12-25(5)21(27)18-10-17(24-33(7,29)30)8-9-19(18)32-13-16(26)4/h8-10,14-16,20,24H,11-13H2,1-7H3,(H,23,28)/t15-,16-,20+/m1/s1	C22H36N4O6S		chebi:24995		lincs	LSM-15886;	;formula	C22H36N4O6S
chebi:95887				1-[[(4R,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C23H27BrF3N3O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	594.443	YXMZKKBYJQSMSA-SIFCLUCFSA-N	InChI=1S/C23H27BrF3N3O5S/c1-14-11-30(15(2)13-31)36(33,34)21-9-6-17(24)10-19(21)35-20(14)12-29(3)22(32)28-18-7-4-16(5-8-18)23(25,26)27/h4-10,14-15,20,31H,11-13H2,1-3H3,(H,28,32)/t14-,15+,20+/m1/s1				lincs	LSM-7266;	;formula	C23H27BrF3N3O5S
chebi:68840				gabapentin enacarbil		XP13512	{1-[({[1-(isobutyryloxy)ethoxy]carbonyl}amino)methyl]cyclohexyl}acetic acid	XP-13512	gabapentina enacarbilo	gabapentinum enacarbilum	329.38870	CC(C)C(=O)OC(C)OC(=O)NCC1(CCCCC1)CC(O)=O	InChI=1S/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)	TZDUHAJSIBHXDL-UHFFFAOYSA-N	gabapentin enacarbil	C16H27NO6	Horizant	XP 13512	gabapentine enacarbil		chebi:33308	chebi:23003	chebi:25384		wikipedia	Gabapentin_enacarbil;	;formula	C16H27NO6;	;cas	478296-72-9;	;patent	WO2010063002	WO2005066122	US2006229361	WO2006050514	WO2005037784	US2007049626	WO2008073257;	;pmid	20200691	22325733	22851801	22077768	22298601	21527006	22849331	22036917	21179617	21476956	22570552	22206794	21611981	21627766	22878573	22664749	21897349	20629607	21677899	21242741	20511481	21255527	22422817	22937989	20573085;	;reaxys	10188772
chebi:35986		chebi:42305	chebi:32893	chebi:34109		nonan-1-ol		nonan-1-ol	ZWRUINPWMLAQRD-UHFFFAOYSA-N	1-Nonanol	n-nonanol	1-Hydroxynonane	nonyl alcohol	Pelargonalkohol	octyl carbinol	NONAN-1-OL	CCCCCCCCCO	144.25450	nonalol	C9H20O	n-Nonyl alcohol	pelargonic alcohol	Nonylalkohol	InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3		chebi:24026		wikipedia	1-Nonanol;	;pdbechem	F09;	;kegg	C14696;	;formula	C9H20O	144.25450;	;lipid_maps_instance	LMFA05000092;	;beilstein	969213;	;knapsack	C00030830;	;pmid	5913174	23793896;	;agr	IND44158795;	;hmdb	HMDB31265;	;gmelin	406178;	;cas	143-08-8;	;drugbank	DB03143;	;reaxys	969213
chebi:28964		chebi:25971	chebi:8076		phenoxyacetyl-CoA		C29H42N7O18P3S	phenoxyacetyl-coenzyme A	Phenoxyacetyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(phenoxyacetyl)sulfanyl]ethyl}amino)propyl]amino}butyl]dihydrogen diphosphate}	SBPBPUFWNOBPMN-CECATXLMSA-N	901.66744	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)COc1ccccc1	InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-58-20(38)13-49-17-6-4-3-5-7-17)14-51-57(47,48)54-56(45,46)50-12-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1		chebi:17984		kegg	C02577;	;pmid	6423522	3942600	8344300;	;formula	C29H42N7O18P3S
chebi:84182				2-methylhexadecanoyl-CoA(4-)		2-methylhexadecanoyl-coenzyme A(4-)	2-methylhexadecanoyl-CoA	InChI=1S/C38H68N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-26(2)37(50)66-21-20-40-28(46)18-19-41-35(49)32(48)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-31(61-63(51,52)53)30(47)36(60-27)45-25-44-29-33(39)42-24-43-34(29)45/h24-27,30-32,36,47-48H,5-23H2,1-4H3,(H,40,46)(H,41,49)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-4/t26?,27-,30-,31-,32+,36-/m1/s1	1015.94000	QZFDHHYXOIZHRU-FWWYCUMBSA-J	C38H64N7O17P3S	CCCCCCCCCCCCCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:77332	chebi:83139		formula	C38H64N7O17P3S
chebi:35305		chebi:20827	chebi:31155		9-cis-violaxanthin		600.87024	CC(/C=C/C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C	(3S,3'S,5R,5'R,6S,6'S,9cis)-5,5',6,6'-tetrahydro-5,6:5',6'-diepoxy-beta,beta-carotene-3,3'-diol	9-cis-Violaxanthin	SZCBXWMUOPQSOX-NLNQYMAJSA-N	9-cis-violaxanthin	InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1	C40H56O4		chebi:27295		beilstein	101268;	;kegg	C13433;	;formula	C40H56O4;	;lipid_maps_instance	LMPR01070284
chebi:100888				2-[(3R,6aS,8R,10aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		C31H34N2O6	InChI=1S/C31H34N2O6/c34-25-17-33(16-21-6-13-28-29(14-21)38-20-37-28)27-12-11-26(39-30(27)19-36-18-25)15-31(35)32-24-9-7-23(8-10-24)22-4-2-1-3-5-22/h1-10,13-14,25-27,30,34H,11-12,15-20H2,(H,32,35)/t25-,26-,27+,30-/m1/s1	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC4=C(C=C3)OCO4)O)O[C@H]1CC(=O)NC5=CC=C(C=C5)C6=CC=CC=C6	OJBHRHOQEWVARJ-KMFVSHEXSA-N	530.613				lincs	LSM-12262;	;formula	C31H34N2O6
chebi:38662				carbazic acid		NNC(O)=O	76.05474	hydrazinecarboxylic acid	CH4N2O2	carbazic acid	OWIUPIRUAQMTTK-UHFFFAOYSA-N	InChI=1S/CH4N2O2/c2-3-1(4)5/h3H,2H2,(H,4,5)	alpha-azaglycine		chebi:25384		beilstein	1699883;	;cas	471-31-8;	;gmelin	130427;	;formula	CH4N2O2
chebi:29722				dTDP-4-oxo-2,6-dideoxy-D-allose		InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,10+,11-,12-,13-/m1/s1	C16H24N2O14P2	530.315	dTDP-4-oxo-2,6-dideoxy-D-allose	AONILRCSLAIOQE-KISRQWFGSA-N	C[C@H]1O[C@@H](C[C@H](O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O				kegg	C11928;	;formula	C16H24N2O14P2
chebi:15451		chebi:18544	chebi:185	chebi:10864		(2S)-2-methylacyl-CoA		822.58900	(2S)-2-methylacyl-CoAs	(2S)-2-Methylacyl-CoA	C[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C24H39N7O17P3SR		chebi:25271		kegg	C05232;	;formula	C24H39N7O17P3SR
chebi:104273				1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		PXLHMJKVTIIEQJ-VCBZYWHSSA-N	InChI=1S/C21H34N4O4/c1-13(2)23-21(27)24-16-7-8-18-17(9-16)20(26)25(5)11-19(28-6)14(3)10-22-15(4)12-29-18/h7-9,13-15,19,22H,10-12H2,1-6H3,(H2,23,24,27)/t14-,15+,19+/m1/s1	C21H34N4O4	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C	406.520		chebi:24995		lincs	LSM-15638;	;formula	C21H34N4O4
chebi:3854				Confertiflorin		C[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@@H](OC(=O)C2=C)[C@@]2(C)[C@H]1CCC2=O	InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)14-9(2)16(20)22-15(14)17(4)11(8)5-6-13(17)19/h8,11-12,14-15H,2,5-7H2,1,3-4H3/t8-,11-,12-,14+,15+,17-/m0/s1	Confertiflorin	(+)-Confertiflorin	C17H22O5	306.354	VWBKXLDATRBPOE-VICSMPQUSA-N		chebi:37667		cas	17066-70-5;	;kegg	C09374;	;knapsack	C00003235;	;formula	C17H22O5
chebi:128943				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C29H41N5O5/c1-21-17-34(22(2)20-35)29(37)25-16-24(31-28(36)8-11-33-12-14-38-15-13-33)4-5-26(25)39-27(21)19-32(3)18-23-6-9-30-10-7-23/h4-7,9-10,16,21-22,27,35H,8,11-15,17-20H2,1-3H3,(H,31,36)/t21-,22+,27-/m0/s1	539.667	VXKDMLCNRLNBMM-XXAUWVGASA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	C29H41N5O5				lincs	LSM-40495;	;formula	C29H41N5O5
chebi:36282				lycorenan		[H][C@@]12CC=C3CCN[C@@]3([H])[C@]1([H])c1ccccc1CO2	lycorenan	227.30162	C15H17NO	QPRHCMLXIWSVGT-RBSFLKMASA-N	InChI=1S/C15H17NO/c1-2-4-12-11(3-1)9-17-13-6-5-10-7-8-16-15(10)14(12)13/h1-5,13-16H,6-9H2/t13-,14-,15-/m1/s1				formula	C15H17NO
chebi:44059				N-\{[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl\}-4-(dimethylamino)benzamide		309.36094	OULLPOCYJLHTGG-AAVRWANBSA-N	[H]OC([H])([H])[C@@]1([H])N([H])[C@]([H])(C([H])([H])N([H])C(=O)c2c([H])c([H])c(c([H])c2[H])N(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]	InChI=1S/C15H23N3O4/c1-18(2)10-5-3-9(4-6-10)15(22)16-7-11-13(20)14(21)12(8-19)17-11/h3-6,11-14,17,19-21H,7-8H2,1-2H3,(H,16,22)/t11-,12-,13-,14-/m1/s1	C15H23N3O4	N-{[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl}-4-(dimethylamino)benzamide	N-{[(2R,3R,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PYRROLIDIN-2-YL]METHYL}-4-(DIMETHYLAMINO)BENZAMIDE		chebi:22702		pdbechem	MNI;	;formula	C15H23N3O4
chebi:17587		chebi:21320	chebi:13116	chebi:58198	chebi:6236		L-gulono-1,4-lactone		gamma-Gulonolactone	L-Gulonic acid gamma-lactone	L-Gulono-1,4-lactone	InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1	C6H10O6	L-gulono-1,4-lactone	[H][C@@]1(OC(=O)[C@@H](O)[C@H]1O)[C@@H](O)CO	(3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxydihydrofuran-2(3H)-one	L-Gulono-gamma-lactone	178.14000	SXZYCXMUPBBULW-SKNVOMKLSA-N	L-Gulonolactone		chebi:37433		kegg	C01040;	;hmdb	HMDB03466;	;formula	C6H10O6;	;cas	1128-23-0;	;reaxys	83002;	;pmid	16956367
chebi:29774				selanylium		hydridoselenium(1+)	[Se+][H]	selanylium	79.96794	InChI=1S/HSe/h1H/q+1	HSe	HSe(+)	LVYQWKJDVCSMKZ-UHFFFAOYSA-N				gmelin	277536;	;formula	HSe
chebi:92215				5-(2-propoxyphenyl)-2,3-dihydrotriazolo[4,5-d]pyrimidin-7-one		271.275	REZGGXNDEMKIQB-UHFFFAOYSA-N	InChI=1S/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18,19)	CCCOC1=CC=CC=C1C2=NC(=O)C3=NNNC3=N2	C13H13N5O2				lincs	LSM-2259;	;formula	C13H13N5O2
chebi:7908				pancuronium bromide		C35H60Br2N2O4	2beta,16beta-dipiperidino-5alpha-androstane-3alpha,17beta-diol diacetate dimethobromide	(2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-2,16-bis(1-methylpiperidinium-1-yl)androstane dibromide	bromure de pancuronium	Pavulon	3alpha,17beta-diacetoxy-2beta,16beta-bis(1-methylpiperidinium-1-yl)-5alpha-androstane dibromide	pancuronii bromidum	bromuro de pancuronio	[Br-].[Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@]([H])(OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)[N+]1(C)CCCCC1	Mioblock	3alpha,17beta-diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane dimethobromide	pancuronium bromide	732.67000	NPIJXCQZLFKBMV-YTGGZNJNSA-L	InChI=1S/C35H60N2O4.2BrH/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36;;/h26-33H,7-23H2,1-6H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1				cas	15500-66-0;	;drugbank	DB01337;	;kegg	D00492;	;reaxys	4226892;	;formula	C35H60Br2N2O4
chebi:29111		chebi:524	chebi:11163	chebi:18910		alpha-D-GlcpNAc-(1->2)-[alpha-D-Manp-(1->3)]-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp		1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose	869.77020	InChI=1S/C32H55NO26/c1-7(39)33-13-19(45)14(40)9(3-35)52-29(13)59-27-24(56-30-23(49)20(46)15(41)10(4-36)53-30)18(44)12(6-38)55-32(27)58-26-22(48)17(43)11(5-37)54-31(26)57-25-21(47)16(42)8(2-34)51-28(25)50/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28?,29-,30-,31-,32-/m1/s1	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-[alpha-D-mannopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose	alpha-D-Man-(1->3)-[alpha-D-GlcNAc-(1->2)]-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man	C32H55NO26	JMTBNWRTXSLTIC-IHGLRESESA-N	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O				kegg	G07376	C04923;	;formula	C32H55NO26
chebi:114744				1-(8-methyl-2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanol		CC(C1=CC2=C(C=C1)OCCOCCN(CCOCCO2)C)O	C17H27NO5	325.401	InChI=1S/C17H27NO5/c1-14(19)15-3-4-16-17(13-15)23-12-10-21-8-6-18(2)5-7-20-9-11-22-16/h3-4,13-14,19H,5-12H2,1-2H3	JKEUHRWYEDMOHX-UHFFFAOYSA-N		chebi:35618		lincs	LSM-26206;	;formula	C17H27NO5
chebi:118954				2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[(1-methyl-4-imidazolyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide		CN1C=C(N=C1)S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	C24H26N4O5S	InChI=1S/C24H26N4O5S/c1-28-14-24(25-16-28)34(31,32)27-21-12-11-20(33-22(21)15-29)13-23(30)26-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-12,14,16,20-22,27,29H,13,15H2,1H3,(H,26,30)/t20-,21-,22-/m1/s1	RYZOUXVVIYMMJY-YPAWHYETSA-N	482.554				lincs	LSM-30403;	;formula	C24H26N4O5S
chebi:107118				7,9-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylic acid tetramethyl ester		391.373	CC1=CC(=CN2C1C(=C(C(=C2C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C	InChI=1S/C19H21NO8/c1-9-7-10(2)14-12(17(22)26-4)11(16(21)25-3)13(18(23)27-5)15(19(24)28-6)20(14)8-9/h7-8,14H,1-6H3	C19H21NO8	NIAYDOWGZDIMJA-UHFFFAOYSA-N				lincs	LSM-18472;	;formula	C19H21NO8
chebi:115197				sodium gallate		sodium 3,4,5-trihydroxybenzoate	C7H5NaO5	192.102	C1(C(=O)[O-])=CC(=C(C(=C1)O)O)O.[Na+]	InChI=1S/C7H6O5.Na/c8-4-1-3(7(11)12)2-5(9)6(4)10;/h1-2,8-10H,(H,11,12);/q;+1/p-1	FZHLWVUAICIIPW-UHFFFAOYSA-M				cas	2053-21-6;	;reaxys	27774820;	;formula	C7H5NaO5;	;pmid	5868807	14185899
chebi:115764				1-(4-fluorophenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		IDXVVRWJPVHXLQ-PONJGIIJSA-N	C24H31FN4O4	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C	458.527	InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-11-19(28-24(31)27-18-7-5-17(25)6-8-18)9-10-20(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16-,22+/m0/s1		chebi:24995		lincs	LSM-27221;	;formula	C24H31FN4O4
chebi:94471				2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]benzamide		SGUAFYQXFOLMHL-ACJLOTCBSA-N	C19H24N2O3	C[C@H](CCC1=CC=CC=C1)NC[C@@H](C2=CC(=C(C=C2)O)C(=O)N)O	InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/t13-,18+/m1/s1	328.406		chebi:53443		lincs	LSM-5220;	;formula	C19H24N2O3
chebi:117387				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6	526.624	NKIFYSADZLZERH-GDKZVSLFSA-N	C32H34N2O5	InChI=1S/C32H34N2O5/c35-19-29-32-27(26-15-24(12-13-28(26)39-32)34-31(37)14-20-6-7-20)16-25(38-29)17-30(36)33-18-21-8-10-23(11-9-21)22-4-2-1-3-5-22/h1-5,8-13,15,20,25,27,29,32,35H,6-7,14,16-19H2,(H,33,36)(H,34,37)/t25-,27+,29-,32-/m0/s1				lincs	LSM-28836;	;formula	C32H34N2O5
chebi:120764				6-methyl-3-[(3-methylanilino)methylidene]pyran-2,4-dione		243.258	InChI=1S/C14H13NO3/c1-9-4-3-5-11(6-9)15-8-12-13(16)7-10(2)18-14(12)17/h3-8,15H,1-2H3	IOIMHJGXAGDBNG-UHFFFAOYSA-N	CC1=CC(=CC=C1)NC=C2C(=O)C=C(OC2=O)C	C14H13NO3				lincs	LSM-32206;	;formula	C14H13NO3
chebi:133569				6-hydroxyindole sulfate(1-)		InChI=1S/C8H7NO4S/c10-14(11,12)13-7-2-1-6-3-4-9-8(6)5-7/h1-5,9H,(H,10,11,12)/p-1	O(S([O-])(=O)=O)C=1C=C2C(=CC1)C=CN2	QRHHXPIYYXPEMG-UHFFFAOYSA-M	212.204	C8H6NO4S		chebi:58958		formula	C8H6NO4S
chebi:95151				2-[[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]propanoic acid		InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4?,6-,7-,8-,9-,11-/m1/s1	C11H19NO8	293.271	CC(C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C	MNLRQHMNZILYPY-QZNGJICXSA-N				lincs	LSM-6424;	;formula	C11H19NO8
chebi:63189				N-butyl-N(2)-(2-thienylacetyl)-L-alaninamide		268.37500	UTZPXFIXSMUDDR-JTQLQIEISA-N	InChI=1S/C13H20N2O2S/c1-3-4-7-14-13(17)10(2)15-12(16)9-11-6-5-8-18-11/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,14,17)(H,15,16)/t10-/m0/s1	CCCCNC(=O)[C@H](C)NC(=O)Cc1cccs1	C13H20N2O2S	N-butyl-N(2)-(2-thienylacetyl)-L-alaninamide		chebi:37622		pmid	21425867;	;formula	C13H20N2O2S
chebi:2805				arbusculin A		250.33340	(3aS,5aR,9R,9aS,9bS)-9-hydroxy-5a,9-dimethyl-3-methylidenedecahydronaphtho[1,2-b]furan-2(3H)-one	4-epiarbusculin A	Arbusculin A	[H][C@@]12CC[C@@]3(C)CCC[C@@](C)(O)[C@]3([H])[C@@]1([H])OC(=O)C2=C	BVRDNJZFYKHRJQ-CWFCOSEVSA-N	InChI=1S/C15H22O3/c1-9-10-5-8-14(2)6-4-7-15(3,17)12(14)11(10)18-13(9)16/h10-12,17H,1,4-8H2,2-3H3/t10-,11-,12+,14+,15+/m0/s1	C15H22O3		chebi:26878	chebi:37667		kegg	C09295;	;formula	C15H22O3;	;cas	27652-22-8;	;reaxys	1620688;	;knapsack	C00003213;	;pmid	1017184	16864436	18409040	22803366	1791470
chebi:100513				3-(2-fluorophenyl)-1-[(2R,3R)-4-[(4-fluorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-1-[(2R)-1-hydroxypropan-2-yl]urea		499.573	InChI=1S/C23H31F2N3O5S/c1-16(13-28(17(2)15-29)23(30)26-21-8-6-5-7-20(21)25)22(33-4)14-27(3)34(31,32)19-11-9-18(24)10-12-19/h5-12,16-17,22,29H,13-15H2,1-4H3,(H,26,30)/t16-,17-,22+/m1/s1	C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC	C23H31F2N3O5S	DYSXQKGXYVAXRN-YVHKJVDXSA-N		chebi:35358		lincs	LSM-11887;	;formula	C23H31F2N3O5S
chebi:89939				PC(P-18:1(11Z)/18:1(11Z))		GPCho(18:1/18:1)	PC aa C36:2	C44H84NO7P	PC(18:1w7/18:1w7)	PC(18:1n7/18:1n7)	C([C@](CO/C=C\\CCCCCCCC/C=C\\CCCCCC)([H])OC(CCCCCCCCC/C=C\\CCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C	Lecithin	InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,36,39,43H,6-15,20-35,37-38,40-42H2,1-5H3/b18-16-,19-17-,39-36-/t43-/m1/s1	GPCho(18:1w7/18:1w7)	1-(1-Enyl-vaccenoyl)-2-vaccenoyl-sn-glycero-3-phosphocholine	GPCho(18:1n7/18:1n7)	PC(36:2)	SOSODLPIZNSISY-WDMTWABASA-N	Phosphatidylcholine(18:1n7/18:1n7)	PC(18:1/18:1)	Phosphatidylcholine(36:2)	770.116	GPCho(36:2)	Phosphatidylcholine(18:1/18:1)	trimethyl(2-{[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato]oxy}ethyl)azanium	Phosphatidylcholine(18:1w7/18:1w7)		chebi:36313		hmdb	HMDB11275;	;pmid	24023812;	;formula	C44H84NO7P
chebi:100238				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		488.645	LLNFNSHBDLACGS-NPPFBWRTSA-N	InChI=1S/C25H36N4O4S/c1-6-7-23(30)27-19-8-9-21-20(12-19)25(31)28(4)14-22(32-5)17(2)13-29(18(3)16-33-21)15-24-26-10-11-34-24/h8-12,17-18,22H,6-7,13-16H2,1-5H3,(H,27,30)/t17-,18-,22+/m0/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C	C25H36N4O4S		chebi:24995		lincs	LSM-11615;	;formula	C25H36N4O4S
chebi:34875				N-Nitrosodiphenylamine		C12H10N2O	UBUCNCOMADRQHX-UHFFFAOYSA-N	O=NN(c1ccccc1)c1ccccc1	N-Nitrosodiphenylamine	198.221	InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H				cas	86-30-6;	;kegg	C14742;	;formula	C12H10N2O
chebi:39501		chebi:9705	chebi:39496		2,2,2-tetramine		triethylenetetramine	Triethylenetetramine	trien	N,N'-bis(2-aminoethyl)ethane-1,2-diamine	N,N'-BIS(2-AMINOETHYL)-1,2-ETHANEDIAMINE	146.23408	Trientine	C6H18N4	InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2	VILCJCGEZXAXTO-UHFFFAOYSA-N	TETA	NCCNCCNCCN	triethylenetetraamine				wikipedia	Trientine;	;beilstein	605448;	;pdbechem	104;	;kegg	C07166;	;gmelin	27008;	;formula	C6H18N4	146.23408;	;cas	112-24-3;	;pmid	24162190	23024204;	;reaxys	605448
chebi:87388				diethyl fumarate		InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+	IEPRKVQEAMIZSS-AATRIKPKSA-N	fumaric acid diethyl ester	CCOC(=O)\\C=C\\C(=O)OCC	diethyl (2E)-but-2-enedioate	C8H12O4	172.17850				cas	623-91-6;	;reaxys	775347;	;formula	C8H12O4
chebi:131167				6-[5-[(cyclopropylamino)-oxomethyl]-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)-3-pyridinecarboxamide		CC1=C(C=C(C=C1C2=NC=C(C=C2)C(=O)NCC(C)(C)C)C(=O)NC3CC3)F	C22H26FN3O2	KKYABQBFGDZVNQ-UHFFFAOYSA-N	383.460	InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28)				lincs	LSM-42767;	;formula	C22H26FN3O2
chebi:129296				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		SSDPHNXAXFTDFA-CBUCOWSNSA-N	666.849	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC	C37H54N4O7	InChI=1S/C37H54N4O7/c1-25-22-41(26(2)24-42)36(44)32-21-30(38-35(43)28-12-7-6-8-13-28)16-19-33(32)48-27(3)11-9-10-20-47-34(25)23-40(4)37(45)39-29-14-17-31(46-5)18-15-29/h14-19,21,25-28,34,42H,6-13,20,22-24H2,1-5H3,(H,38,43)(H,39,45)/t25-,26-,27-,34+/m0/s1		chebi:24995		lincs	LSM-40847;	;formula	C37H54N4O7
chebi:114586				(8R)-7-[(2-benzoylphenyl)-oxomethyl]-3-[3-[(1-oxo-3,3-diphenylpropyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide		InChI=1S/C42H36N4O5/c43-40(49)37-26-42(27-46(37)41(50)34-22-11-10-21-33(34)39(48)30-17-8-3-9-18-30)25-36(45-51-42)31-19-12-20-32(23-31)44-38(47)24-35(28-13-4-1-5-14-28)29-15-6-2-7-16-29/h1-23,35,37H,24-27H2,(H2,43,49)(H,44,47)/t37-,42?/m1/s1	676.761	C1[C@@H](N(CC12CC(=NO2)C3=CC(=CC=C3)NC(=O)CC(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)C6=CC=CC=C6C(=O)C7=CC=CC=C7)C(=O)N	C42H36N4O5	CHVGRSKBLXRBHR-SZUYGLCUSA-N		chebi:22726		lincs	LSM-26048;	;formula	C42H36N4O5
chebi:6854				allyl methyl disulfide		4,5-dithia-1-hexene	methylallyl disulphide	XNZOTQPMYMCTBZ-UHFFFAOYSA-N	InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3	methyl 2-propenyl disulfide	3-(methyldisulfanyl)-1-propene	C4H8S2	allyl methyl disulphide	3-(methyldithio)prop-1-ene	CSSCC=C	Methyl allyl disulfide	120.23832	Allyl methyl disulfide	3-(methyldisulfanyl)prop-1-ene		chebi:35489		beilstein	2070522;	;kegg	C08383;	;hmdb	HMDB41389;	;formula	C4H8S2;	;cas	2179-58-0;	;reaxys	2070522;	;knapsack	C00001257;	;pmid	24592995	20609277	23865201
chebi:94697				(3R)-6,7-dimethoxy-3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one		InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m0/s1	CN1CCC2=CC3=C(C(=C2[C@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3	413.421	AKNNEGZIBPJZJG-ZWKOTPCHSA-N	C22H23NO7				lincs	LSM-5741;	;formula	C22H23NO7
chebi:107637				(2S)-7-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one		580.536	C27H32O14	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O	InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27-/m0/s1	DFPMSGMNTNDNHN-KTEXIAFXSA-N				lincs	LSM-18997;	;formula	C27H32O14
chebi:34302				2-S-Glutathionyl acetate		C12H19N3O8S	WBINJBFJLWYSJZ-BQBZGAKWSA-N	N[C@@H](CCC(=O)N[C@@H](CSCC(O)=O)C(=O)NCC(O)=O)C(O)=O	2-S-Glutathionyl acetate	365.361	InChI=1S/C12H19N3O8S/c13-6(12(22)23)1-2-8(16)15-7(4-24-5-10(19)20)11(21)14-3-9(17)18/h6-7H,1-5,13H2,(H,14,21)(H,15,16)(H,17,18)(H,19,20)(H,22,23)/t6-,7-/m0/s1	S-(Carboxymethyl)glutathione		chebi:16670		cas	10463-61-3;	;kegg	C14862;	;formula	C12H19N3O8S
chebi:71236				feruloylacetyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	KBVPPTKWCRMUEW-IIZVUBDFSA-N	985.74000	C33H46N7O20P3S	feruloyl-diketide-coenzyme A	COc1cc(C=CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)ccc1O	feruloylacetyl-coenzyme A	Feruloyl-diketide-CoA	InChI=1S/C33H46N7O20P3S/c1-33(2,28(46)31(47)36-9-8-23(43)35-10-11-64-24(44)13-19(41)6-4-18-5-7-20(42)21(12-18)55-3)15-57-63(53,54)60-62(51,52)56-14-22-27(59-61(48,49)50)26(45)32(58-22)40-17-39-25-29(34)37-16-38-30(25)40/h4-7,12,16-17,22,26-28,32,42,45-46H,8-11,13-15H2,1-3H3,(H,35,43)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/t22-,26-,27-,28?,32-/m1/s1		chebi:17984		kegg	C17741;	;metacyc	CPD-12180;	;formula	C33H46N7O20P3S;	;pmid	19258320
chebi:65917				FR901469 hydrochloride		C71H117ClN14O23	InChI=1S/C71H116N14O23.ClH/c1-9-10-11-12-13-14-15-16-17-18-19-21-45-32-52(95)78-55(38(5)86)65(101)75-37(4)61(97)77-47(30-42-23-25-43(90)26-24-42)62(98)80-54(36(2)3)69(105)85-35-44(91)31-48(85)63(99)81-57(40(7)88)67(103)82-58(41(8)89)70(106)84-29-27-49(92)60(84)68(104)83-59(50(93)33-51(73)94)64(100)74-34-53(96)79-56(39(6)87)66(102)76-46(22-20-28-72)71(107)108-45;/h23-26,36-41,44-50,54-60,86-93H,9-22,27-35,72H2,1-8H3,(H2,73,94)(H,74,100)(H,75,101)(H,76,102)(H,77,97)(H,78,95)(H,79,96)(H,80,98)(H,81,99)(H,82,103)(H,83,104);1H/t37-,38-,39-,40-,41-,44-,45-,46+,47+,48+,49+,50-,54+,55-,56-,57-,58+,59+,60+;/m1./s1	1570.22200	(3R)-3-[(2R,6S,9S,12R,15R,19R,22S,25R,31S,33aS,34S,39S,42R,44aS)-22-(3-aminopropyl)-2,34-dihydroxy-9-(4-hydroxybenzyl)-15,25,39,42-tetrakis[(1R)-1-hydroxyethyl]-12-methyl-5,8,11,14,17,21,24,27,30,33,38,41,44-tridecaoxo-6-(propan-2-yl)-19-tridecyltetracontahydro-1H,5H,21H-dipyrrolo[2,1-:o2',1'-x][1,4,7,10,13,16,19,22,25,28,31,34,37]oxadodecaazacyclotetracontin-31-yl]-3-hydroxypropanamide hydrochloride	VZZJOONOWFZKHA-PVFJZINBSA-N	Cl.CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN)C(=O)O1				pmid	11099224	11560378	11099225;	;formula	C71H117ClN14O23;	;reaxys	8756288
chebi:126777				1-[(1R,2aS,8bS)-4-[cyclohexyl(oxo)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-(2-pyridinyl)ethanone		BPUUUXSWLRTDPM-GPXNEJASSA-N	C25H29N3O3	419.517	InChI=1S/C25H29N3O3/c29-16-22-24-19-11-4-5-12-20(19)27(25(31)17-8-2-1-3-9-17)15-21(24)28(22)23(30)14-18-10-6-7-13-26-18/h4-7,10-13,17,21-22,24,29H,1-3,8-9,14-16H2/t21-,22+,24+/m1/s1	C1CCC(CC1)C(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)CC4=CC=CC=N4)CO)C5=CC=CC=C52				lincs	LSM-38340;	;formula	C25H29N3O3
chebi:68299				phomalevone C		544.50560	DRYAIORIKWDUCC-AHFZSLFQSA-N	C30H24O10	(5'S,10aR,10a'R)-1,1',5',8,8'-pentahydroxy-3,3',10a,10a'-tetramethyl-5',10a'-dihydro-9H,9'H-2,2'-bixanthene-5,9,9'(10aH)-trione	InChI=1S/C30H24O10/c1-11-9-15-21(27(37)23-13(31)5-7-17(33)29(23,3)39-15)25(35)19(11)20-12(2)10-16-22(26(20)36)28(38)24-14(32)6-8-18(34)30(24,4)40-16/h5-10,17,31-33,35-36H,1-4H3/t17-,29-,30-/m0/s1	Cc1cc2O[C@@]3(C)[C@@H](O)C=CC(O)=C3C(=O)c2c(O)c1-c1c(C)cc2O[C@@]3(C)C(=O)C=CC(O)=C3C(=O)c2c1O		chebi:51149		chemspider	26346248;	;pmid	21247198;	;formula	C30H24O10;	;reaxys	21389532
chebi:105016				4-amino-N5-(4-butoxyphenyl)-N5-[2-(cyclohexylamino)-2-oxoethyl]isothiazole-3,5-dicarboxamide		InChI=1S/C23H31N5O4S/c1-2-3-13-32-17-11-9-16(10-12-17)28(14-18(29)26-15-7-5-4-6-8-15)23(31)21-19(24)20(22(25)30)27-33-21/h9-12,15H,2-8,13-14,24H2,1H3,(H2,25,30)(H,26,29)	CCCCOC1=CC=C(C=C1)N(CC(=O)NC2CCCCC2)C(=O)C3=C(C(=NS3)C(=O)N)N	C23H31N5O4S	WDKNZLMANLNCOG-UHFFFAOYSA-N	473.590				lincs	LSM-16379;	;formula	C23H31N5O4S
chebi:65354				abacopterin A		C26H30O10	502.51040	InChI=1S/C26H30O10/c1-11-20(28)12(2)24-19-17(9-16(33-23(11)19)14-5-7-15(31-4)8-6-14)34-25-22(30)21(29)18(10-32-13(3)27)35-26(25)36-24/h5-8,16-18,21-22,25-26,28-30H,9-10H2,1-4H3/t16-,17-,18+,21+,22-,25+,26-/m0/s1	IFELYQDGJJZHIW-KPBPQVAGSA-N	[H][C@@]12C[C@H](Oc3c(C)c(O)c(C)c(O[C@]4([H])O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@]4([H])O1)c23)c1ccc(OC)cc1	[(2S,7aS,9R,10S,11S,11aR,12aS)-5,10,11-trihydroxy-2-(4-methoxyphenyl)-4,6-dimethyl-1,9,10,11,11a,12a-hexahydro-2H,7aH-pyrano[2',3':2,3][1,4]dioxepino[5,6,7-de]chromen-9-yl]methyl acetate		chebi:36468		reaxys	15872093;	;formula	C26H30O10;	;pmid	21963953	16499328
chebi:48351				(R)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline		(1R)-1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline	C17H19N	VKRKVLLLTIHDEF-QGZVFWFLSA-N	CN1CCc2ccccc2[C@H]1Cc1ccccc1	237.33950	InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/t17-/m1/s1		chebi:15979		beilstein	8038100;	;formula	C17H19N
chebi:96016				3-fluoro-N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC(C)C)O[C@H]1CN(C)C(=O)C3=CC(=CC=C3)F)[C@@H](C)CO	InChI=1S/C28H34FN3O4/c1-18(2)8-6-9-21-12-24-26(30-14-21)36-25(19(3)15-32(28(24)35)20(4)17-33)16-31(5)27(34)22-10-7-11-23(29)13-22/h7,10-14,18-20,25,33H,8,15-17H2,1-5H3/t19-,20-,25-/m0/s1	495.587	DGMJKRBCRMVRNT-RLSLOFABSA-N	C28H34FN3O4				lincs	LSM-7395;	;formula	C28H34FN3O4
chebi:111840				N-[(4S,7S,8R)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H34FN3O4/c1-17-13-30(14-20-7-6-8-21(27)11-20)18(2)16-34-24-10-9-22(28-19(3)31)12-23(24)26(32)29(4)15-25(17)33-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)/t17-,18-,25-/m0/s1	471.565	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC(=CC=C3)F	C26H34FN3O4	AQYOFVQGYZLVTG-RPPIVITFSA-N		chebi:24995		lincs	LSM-23253;	;formula	C26H34FN3O4
chebi:29177		chebi:10688	chebi:15184		tRNA(Pro)		tRNA(Pro)	transfer RNA-Pro	RH	proline tRNA		chebi:17843		kegg	C01649;	;formula	RH
chebi:107617				5-(4,5-dimethyl-6-oxo-1-cyclohexa-2,4-dienylidene)-N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,2-dihydropyrazole-3-carboxamide		KNEUEPGQQGUYPS-UHFFFAOYSA-N	C23H26N4O3S	438.544	CCNC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC(=C4C=CC(=C(C4=O)C)C)NN3	InChI=1S/C23H26N4O3S/c1-4-24-22(30)19-15-7-5-6-8-18(15)31-23(19)25-21(29)17-11-16(26-27-17)14-10-9-12(2)13(3)20(14)28/h9-11,26-27H,4-8H2,1-3H3,(H,24,30)(H,25,29)				lincs	LSM-18973;	;formula	C23H26N4O3S
chebi:4659				disulfiram		bis(diethylthiocarbamoyl) disulfide	1,1',1'',1'''-[disulfanediylbis(carbonothioylnitrilo)]tetraethane	Disulfiram	tetraethylthioperoxydicarbonic diamide	N,N,N',N'-tetraethylthiuram disulfide	Antabuse	S(SC(N(CC)CC)=S)C(N(CC)CC)=S	296.544	Tetraethylthiuram disulfide	InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3	tetraethylthiuram disulphide	tetraethylthiuram disulfide	C10H20N2S4	1,1'-dithiobis(N,N-diethylthioformamide)	AUZONCFQVSMFAP-UHFFFAOYSA-N		chebi:35489		wikipedia	Disulfiram;	;lincs	LSM-5467;	;kegg	D00131	C01692;	;hmdb	HMDB14960;	;formula	C10H20N2S4;	;cas	97-77-8;	;drugbank	DB00822;	;pmid	10841824	25476326	8442800	25464072	17579916	25657800	19787200	14978246	26550292	26033731	11716515	26239994	8572926	25557293	25445071	21471244	25565438	26224731	26517513	17079463	16426571	15709459	24496638	16666414	19782464	26235918	19720750	25133664	18579431	16661923	25495604	25777347	11005259	17667894	26314552	15325261	16880974;	;reaxys	1712560
chebi:6997		chebi:239866		moricizine		[10-(3-Morpholin-4-yl-propionyl)-10H-phenothiazin-2-yl]-carbamic acid ethyl ester	InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)	FUBVWMNBEHXPSU-UHFFFAOYSA-N	ethyl {10-[3-(morpholin-4-yl)propanoyl]-10H-phenothiazin-2-yl}carbamate	moracizinum	CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN3CCOCC3)c2c1	ethyl 10-(3-morpholinopropionyl)phenothiazine-2-carbamate	C22H25N3O4S	Moricizine	moracizine	moracizina	EN-313	427.51700	ethyl 10-(beta-N-morpholinylpropionyl)phenothiazine-2-carbamate		chebi:23003		wikipedia	Moricizine;	;lincs	LSM-2476;	;kegg	C07743	D05077;	;formula	C22H25N3O4S	427.51700;	;drugbank	DB00680;	;cas	31883-05-3;	;patent	DE2014201	US3740395;	;reaxys	592021
chebi:118122				2-[(2S,5S,6R)-5-[[(cyclopentylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(4-fluorophenyl)methyl]acetamide		407.480	InChI=1S/C21H30FN3O4/c22-15-7-5-14(6-8-15)12-23-20(27)11-17-9-10-18(19(13-26)29-17)25-21(28)24-16-3-1-2-4-16/h5-8,16-19,26H,1-4,9-13H2,(H,23,27)(H2,24,25,28)/t17-,18-,19-/m0/s1	C21H30FN3O4	C1CCC(C1)NC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3=CC=C(C=C3)F	YXHXOQQNNYPEQC-FHWLQOOXSA-N				lincs	LSM-29571;	;formula	C21H30FN3O4
chebi:106656				4-fluoro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C27H34FN3O5	CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@@H]1C)C)OC)C	InChI=1S/C27H34FN3O5/c1-6-25(32)31-14-17(2)24(35-5)15-30(4)27(34)22-12-11-21(13-23(22)36-16-18(31)3)29-26(33)19-7-9-20(28)10-8-19/h7-13,17-18,24H,6,14-16H2,1-5H3,(H,29,33)/t17-,18-,24+/m0/s1	UMCPMTYKFZLTFT-LLJLJFOGSA-N	499.575		chebi:24995		lincs	LSM-18014;	;formula	C27H34FN3O5
chebi:32957				lysophosphatidic acids				chebi:16961		wikipedia	Lysophosphatidic_acid;	;formula	
chebi:128776				(6R,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		423.549	JRGGKERBHXAIAP-WPFOTENUSA-N	CCCNC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4	InChI=1S/C25H33N3O3/c1-2-14-26-25(31)27-15-21-24(22(17-29)28(21)23(30)16-27)20-12-10-19(11-13-20)9-5-8-18-6-3-4-7-18/h10-13,18,21-22,24,29H,2-4,6-8,14-17H2,1H3,(H,26,31)/t21-,22-,24+/m0/s1	C25H33N3O3				lincs	LSM-40328;	;formula	C25H33N3O3
chebi:64845				1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)		(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropyl alkanoate	OC[C@H](O)COP(O)(=O)OC[C@H](O)COC([*])=O		chebi:62747		
chebi:77134				6-deoxy-6-sulfo-D-fructofuranose 1-phosphate(3-)		C6H10O11PS	321.17700	6-deoxy-6-sulfo-D-fructose 1-phosphate(3-)	IZVMCURFIBVEOJ-VRPWFDPXSA-K	6-deoxy-6-sulfo-D-fructofuranose 1-phosphate	6-deoxy-1-O-phosphonato-6-sulfonato-D-fructofuranose	InChI=1S/C6H13O11PS/c7-4-3(1-19(13,14)15)17-6(9,5(4)8)2-16-18(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H,13,14,15)/p-3/t3-,4-,5+,6?/m1/s1	6-deoxy-6-sulfofructose 1-phosphate(3-)	O[C@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1CS([O-])(=O)=O		chebi:33554		pmid	24463506;	;formula	C6H10O11PS;	;metacyc	CPD-16502
chebi:37539				mannarate(2-)		C6H8O8	mannarate		chebi:48917		formula	C6H8O8
chebi:110275				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(3-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C25H29N3O5	InChI=1S/C25H29N3O5/c29-14-22-25-20(10-18(32-22)11-23(30)27-13-16-2-1-7-26-12-16)19-9-17(5-6-21(19)33-25)28-24(31)8-15-3-4-15/h1-2,5-7,9,12,15,18,20,22,25,29H,3-4,8,10-11,13-14H2,(H,27,30)(H,28,31)/t18-,20-,22-,25+/m1/s1	451.516	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CN=CC=C5	MRXIFVFTBXIAKP-HWZPKBPFSA-N				lincs	LSM-21724;	;formula	C25H29N3O5
chebi:97727				N-[2-[(2S,5S,6S)-5-[(3,4-dichlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-4-fluorobenzamide		C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)C2=CC=C(C=C2)F)CO)NC(=O)NC3=CC(=C(C=C3)Cl)Cl	C22H24Cl2FN3O4	ONEMPWMAPHHZJV-FFZOFVMBSA-N	InChI=1S/C22H24Cl2FN3O4/c23-17-7-5-15(11-18(17)24)27-22(31)28-19-8-6-16(32-20(19)12-29)9-10-26-21(30)13-1-3-14(25)4-2-13/h1-5,7,11,16,19-20,29H,6,8-10,12H2,(H,26,30)(H2,27,28,31)/t16-,19-,20+/m0/s1	484.349				lincs	LSM-9106;	;formula	C22H24Cl2FN3O4
chebi:112211				4-[[(4-acetyloxy-3-methoxyphenyl)-oxomethyl]amino]benzoic acid		CC(=O)OC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)O)OC	C17H15NO6	JQGFAXIHUAJDDX-UHFFFAOYSA-N	InChI=1S/C17H15NO6/c1-10(19)24-14-8-5-12(9-15(14)23-2)16(20)18-13-6-3-11(4-7-13)17(21)22/h3-9H,1-2H3,(H,18,20)(H,21,22)	329.305		chebi:22702		lincs	LSM-23623;	;formula	C17H15NO6
chebi:85075				3-methylundecanoyl-CoA		InChI=1S/C33H58N7O17P3S/c1-5-6-7-8-9-10-11-21(2)16-24(42)61-15-14-35-23(41)12-13-36-31(45)28(44)33(3,4)18-54-60(51,52)57-59(49,50)53-17-22-27(56-58(46,47)48)26(43)32(55-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,43-44H,5-18H2,1-4H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/t21?,22-,26-,27-,28+,32-/m1/s1	949.83700	CEPVHZBZPCWHJZ-XIRPNGCASA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylundecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}	CCCCCCCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C33H58N7O17P3S	3-methylundecanoyl-coenzyme A		chebi:61907	chebi:25271		formula	C33H58N7O17P3S
chebi:94153				4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol		C[C@H](CC1=CC2=C(C=C1)OCO2)[C@@H](C)CC3=CC(=C(C=C3)O)OC	InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m0/s1	C20H24O4	328.403	QDDILOVMGWUNGD-UONOGXRCSA-N				lincs	LSM-4768;	;formula	C20H24O4
chebi:93743				1-[(4-chlorophenyl)methyl]-4-(4-phenyl-1-piperazinyl)pyrazolo[3,4-d]pyrimidine		404.896	InChI=1S/C22H21ClN6/c23-18-8-6-17(7-9-18)15-29-22-20(14-26-29)21(24-16-25-22)28-12-10-27(11-13-28)19-4-2-1-3-5-19/h1-9,14,16H,10-13,15H2	C22H21ClN6	C1CN(CCN1C2=CC=CC=C2)C3=NC=NC4=C3C=NN4CC5=CC=C(C=C5)Cl	UKHXPLGNOGAENT-UHFFFAOYSA-N				lincs	LSM-4242;	;formula	C22H21ClN6
chebi:37154				fumarate(1-)		(2E)-3-carboxyacrylate	C4H3O4	(2E)-3-carboxyprop-2-enoate	InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1/b2-1+	115.06422	OC(=O)\\C=C\\C([O-])=O	VZCYOOQTPOCHFL-OWOJBTEDSA-M	hydrogen fumarate	fumarate monoanion		chebi:37155		beilstein	1906438;	;gmelin	325290;	;formula	C4H3O4;	;reaxys	1906438
chebi:31631				Fominoben hydrochloride		C21H25ClN3O3.Cl	Fominoben hydrochloride				cas	24600-36-0;	;kegg	D01483;	;formula	C21H25ClN3O3.Cl
chebi:80177				Myxol		InChI=1S/C40H56O3/c1-30(18-13-20-32(3)21-15-23-34(5)25-27-38(42)40(9,10)43)16-11-12-17-31(2)19-14-22-33(4)24-26-37-35(6)28-36(41)29-39(37,7)8/h11-27,36,38,41-43H,28-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,30-16+,31-17+,32-20+,33-22+,34-23+/t36-,38+/m1/s1	C40H56O3	CC(\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@H](O)C(C)(C)O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C	584.87080	JJPMVSRTRMLHST-XDLIQHAKSA-N				kegg	C15919;	;formula	C40H56O3
chebi:65952				gaudichaudiic acid H		CKJQNWPJVMSWAZ-KWMSECQZSA-N	InChI=1S/C39H44O9/c1-11-35(4,5)27-31-24(20-16-18(2)12-13-22(20)36(6,7)46-31)28(40)25-29(41)26-30(45-10)21-17-23-37(8,9)48-38(33(21)42,15-14-19(3)34(43)44)39(23,26)47-32(25)27/h11-14,16,21,23,26,30,40H,1,15,17H2,2-10H3,(H,43,44)/b19-14+/t21-,23-,26?,30?,38-,39-/m1/s1	656.76130	[H][C@]12C[C@]3([H])C(C)(C)O[C@](C\\C=C(/C)C(O)=O)(C1=O)[C@@]31Oc3c(C(=O)C1C2OC)c(O)c1-c2cc(C)ccc2C(C)(C)Oc1c3C(C)(C)C=C	(2E)-4-[(1S,3aR,5R,16aR)-8-hydroxy-6-methoxy-3,3,10,13,13-pentamethyl-15-(2-methylbut-3-en-2-yl)-7,17-dioxo-3a,4,5,6,6a,7-hexahydro-3H,13H-1,5-methanofuro[3,4-g]isochromeno[4,3-b]xanthen-1-yl]-2-methylbut-2-enoic acid	C39H44O9		chebi:3992	chebi:37407	chebi:35871		pmid	11101460;	;formula	C39H44O9;	;reaxys	8750131
chebi:91213				4-iodo-6-phenylpyrimidine		282.081	4-IPP	N1=CN=C(C=C1C2=CC=CC=C2)I	ZTCJXHNJVLUUMR-UHFFFAOYSA-N	InChI=1S/C10H7IN2/c11-10-6-9(12-7-13-10)8-4-2-1-3-5-8/h1-7H	4-iodo-6-phenylpyrimidine	C10H7IN2				lincs	LSM-6233;	;pmid	23677331	25016026	26453918	26206776;	;formula	C10H7IN2;	;reaxys	639160
chebi:7085				N-(2,6-Dimethylphenyl)-4-[[(diethylamino)acetyl]amino]benzamide		C21H27N3O2	N-(2,6-Dimethylphenyl)-4-[[(diethylamino)acetyl]amino]benzamide	KWYCPUNAAYFHAK-UHFFFAOYSA-N	DEGA	353.459	CCN(CC)CC(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C	InChI=1S/C21H27N3O2/c1-5-24(6-2)14-19(25)22-18-12-10-17(11-13-18)21(26)23-20-15(3)8-7-9-16(20)4/h7-13H,5-6,14H2,1-4H3,(H,22,25)(H,23,26)		chebi:22702		cas	107634-14-0;	;kegg	C10936;	;formula	C21H27N3O2
chebi:120433				2-(2-pyrenyl)acetonitrile		AXTONQSVCXAXGI-UHFFFAOYSA-N	C18H11N	241.287	C1=CC2=C3C(=C1)C=CC4=C3C(=CC(=C4)CC#N)C=C2	InChI=1S/C18H11N/c19-9-8-12-10-15-6-4-13-2-1-3-14-5-7-16(11-12)18(15)17(13)14/h1-7,10-11H,8H2				lincs	LSM-31876;	;formula	C18H11N
chebi:128179				1-[(1S,2aR,8bR)-1-(hydroxymethyl)-2-(4-oxanylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoro-1-propanone		C20H25F3N2O3	DJGMPCRJWDHKNS-YQVWRLOYSA-N	C1COCCC1CN2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@H]2CO)C(=O)CC(F)(F)F	398.420	InChI=1S/C20H25F3N2O3/c21-20(22,23)9-18(27)25-11-16-19(14-3-1-2-4-15(14)25)17(12-26)24(16)10-13-5-7-28-8-6-13/h1-4,13,16-17,19,26H,5-12H2/t16-,17+,19+/m0/s1				lincs	LSM-39734;	;formula	C20H25F3N2O3
chebi:94507				(1R)-1-[(3aR,5S,6S,6aS)-6-[3-(dimethylamino)propoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol		CC1(O[C@H]2[C@H]([C@@H](O[C@@H]2O1)[C@@H](CO)O)OCCCN(C)C)C	InChI=1S/C14H27NO6/c1-14(2)20-12-11(18-7-5-6-15(3)4)10(9(17)8-16)19-13(12)21-14/h9-13,16-17H,5-8H2,1-4H3/t9-,10+,11+,12+,13-/m1/s1	305.368	C14H27NO6	YXBQLONCIPUQKO-QNWJLWSRSA-N				lincs	LSM-5296;	;formula	C14H27NO6
chebi:122225				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,5R,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide		C1C[C@H]([C@H](O[C@H]1CC(=O)NCC2=CC3=C(C=C2)OCO3)CO)NS(=O)(=O)C4=CC=CC(=C4)F	C22H25FN2O7S	InChI=1S/C22H25FN2O7S/c23-15-2-1-3-17(9-15)33(28,29)25-18-6-5-16(32-21(18)12-26)10-22(27)24-11-14-4-7-19-20(8-14)31-13-30-19/h1-4,7-9,16,18,21,25-26H,5-6,10-13H2,(H,24,27)/t16-,18-,21-/m1/s1	480.508	NHCHTYGGSDNPNS-HGHGUNKESA-N				lincs	LSM-33668;	;formula	C22H25FN2O7S
chebi:101151				(3S)-2-[(S)-tert-butylsulfinyl]-N-ethyl-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		YHQIULRSPQCSKT-RSUXDYMJSA-N	C29H35N3O4S	CCNC(=O)C1=NC(=C2[C@@H](N(CC2=C1)[S@@](=O)C(C)(C)C)CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)OC	InChI=1S/C29H35N3O4S/c1-6-30-28(34)24-17-22-18-32(37(35)29(2,3)4)25(13-14-33)26(22)27(31-24)21-11-7-9-19(15-21)20-10-8-12-23(16-20)36-5/h7-12,15-17,25,33H,6,13-14,18H2,1-5H3,(H,30,34)/t25-,37-/m0/s1	521.673				lincs	LSM-12520;	;formula	C29H35N3O4S
chebi:64783				(+)-artemisinic alcohol		[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(=C)CO	artemisinic alcohol	amorpha-4,11-diene-12-ol	220.35050	InChI=1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8,11,13-16H,3-7,9H2,1-2H3/t11-,13+,14+,15+/m1/s1	CZSSHKCZSDDOAH-UNQGMJICSA-N	C15H24O	(+)-artemisinic alcohol	2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-en-1-ol		chebi:15734		patent	WO2007048235	US2011162097;	;reaxys	8848568;	;pmid	20723135	2828054;	;formula	C15H24O;	;metacyc	CPD-7556
chebi:82345				2-Methyl-1-nitroanthraquinone		Cc1ccc2C(=O)c3ccccc3C(=O)c2c1[N+]([O-])=O	InChI=1S/C15H9NO4/c1-8-6-7-11-12(13(8)16(19)20)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,1H3	FYXKXZFTZBYYNP-UHFFFAOYSA-N	267.23630	C15H9NO4		chebi:22580		cas	129-15-7;	;kegg	C19264;	;formula	C15H9NO4
chebi:70513				N(4)-demethylechitamine		370.44210	VZZBVNLFHYEUHM-CEYJTUKCSA-N	[H][C@]12C[C@H](O)[C@@]34Nc5ccccc5[C@@]3(CCN4C\\C1=C\\C)[C@]2(CO)C(=O)OC	InChI=1S/C21H26N2O4/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-21(20,23)17(25)10-15(13)19(20,12-24)18(26)27-2/h3-7,15,17,22,24-25H,8-12H2,1-2H3/b13-3-/t15-,17-,19-,20-,21-/m0/s1	C21H26N2O4				pmid	21043460;	;formula	C21H26N2O4
chebi:102068				LSM-13428		LYYREMJMDQKNES-QNDJGXFYSA-N	415.484	C[C@H]1C(=O)N(C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-19-18(28-4)9-8-16(30-19)10-11-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16+,18-,19+/m0/s1	C22H29N3O5		chebi:24995		lincs	LSM-13428;	;formula	C22H29N3O5
chebi:77992				calycosin(1-)		283.25610	ZZAJQOPSWWVMBI-UHFFFAOYSA-M	C16H11O5	InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3/p-1	COc1ccc(cc1O)-c1coc2cc([O-])ccc2c1=O	3-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-olate	calycosin				formula	C16H11O5
chebi:58776				2-formylglutarate(2-)		2-formylpentanedioate	NMUKFRCHLYPKSR-UHFFFAOYSA-L	[H]C(=O)C(CCC([O-])=O)C([O-])=O	2-formylglutarate	C6H6O5	InChI=1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/p-2	158.10880		chebi:28965		formula	C6H6O5
chebi:51037				epinastine hydrochloride		285.77100	[H+].[Cl-].NC1=NCC2N1c1ccccc1Cc1ccccc21	VKXSGUIOOQPGAF-UHFFFAOYSA-N	InChI=1S/C16H15N3.ClH/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16;/h1-8,15H,9-10H2,(H2,17,18);1H	C16H16ClN3				beilstein	3576207;	;drugbank	DB00751;	;formula	C16H16ClN3
chebi:34567				benzo[e]pyrene		c1ccc2c(c1)c1cccc3ccc4cccc2c4c13	1,2-Benzpyrene	Benzo[e]pyrene	C20H12	benzo[e]pyrene	TXVHTIQJNYSSKO-UHFFFAOYSA-N	Benzo(l)pyrene	Benzo(e)pyrene	1,2-Benzopyrene	4,5-Benzpyrene	InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H	B(e)P	252.30928	4,5-Benzopyrene	9,10-Benzpyrene				wikipedia	Benzo(e)pyrene;	;beilstein	1911334;	;lincs	LSM-36984;	;kegg	C14435;	;formula	C20H12;	;cas	192-97-2;	;reaxys	1911334;	;pmid	7561049	25903191	24812998
chebi:111343				4-methyl-N-prop-2-enyl-1-phthalazinamine		CC1=NN=C(C2=CC=CC=C12)NCC=C	199.252	InChI=1S/C12H13N3/c1-3-8-13-12-11-7-5-4-6-10(11)9(2)14-15-12/h3-7H,1,8H2,2H3,(H,13,15)	C12H13N3	MGJMAATXYOZQJS-UHFFFAOYSA-N				lincs	LSM-22799;	;formula	C12H13N3
chebi:115772				(4R,7R,8S)-14-(ethylsulfonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		CCCNC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@H]1C)C)OC)C	C23H38N4O6S	YMYKUEFQMUUFAJ-CBGDNZLLSA-N	InChI=1S/C23H38N4O6S/c1-7-11-24-23(29)27-13-16(3)21(32-6)14-26(5)22(28)19-12-18(25-34(30,31)8-2)9-10-20(19)33-15-17(27)4/h9-10,12,16-17,21,25H,7-8,11,13-15H2,1-6H3,(H,24,29)/t16-,17-,21-/m1/s1	498.638		chebi:24995		lincs	LSM-27229;	;formula	C23H38N4O6S
chebi:100248				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(propylamino)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid		DUBDZBJJIAHCBK-XQHKEYJVSA-N	330.377	InChI=1S/C15H26N2O6/c1-2-5-16-15(21)17-7-10(18)8-22-9-13-12(17)4-3-11(23-13)6-14(19)20/h10-13,18H,2-9H2,1H3,(H,16,21)(H,19,20)/t10-,11+,12-,13+/m1/s1	CCCNC(=O)N1C[C@H](COC[C@H]2[C@H]1CC[C@H](O2)CC(=O)O)O	C15H26N2O6				lincs	LSM-11623;	;formula	C15H26N2O6
chebi:87299				ethyl 5-hexenoate		5-(ethoxycarbonyl)-1-pentene	InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h3H,1,4-7H2,2H3	RJLJOXJZWMGEFD-UHFFFAOYSA-N	C8H14O2	CCOC(=O)CCCC=C	ethyl hex-5-enoate	142.19560		chebi:78206		agr	IND43653800;	;patent	WO0113742;	;reaxys	1750177;	;formula	C8H14O2
chebi:91970				LSM-1924		InChI=1S/C29H30N4O4/c1-34-22-9-8-20(17-24(22)35-2)25-26-21-6-4-3-5-19(21)7-10-23(26)37-29-27(25)28(30)33(18-31-29)12-11-32-13-15-36-16-14-32/h3-10,17-18,25,30H,11-16H2,1-2H3	498.574	COC1=C(C=C(C=C1)C2C3=C(C=CC4=CC=CC=C43)OC5=C2C(=N)N(C=N5)CCN6CCOCC6)OC	HTAQOIIMDZRODK-UHFFFAOYSA-N	C29H30N4O4				lincs	LSM-1924;	;formula	C29H30N4O4
chebi:122537				1-[(4S,7S,8S)-5-[cyclohexyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		VUNNIGMMXHQHNM-ZYLNGJIFSA-N	InChI=1S/C28H44N4O5/c1-6-14-29-28(35)30-22-12-13-24-23(15-22)27(34)31(4)17-25(36-5)19(2)16-32(20(3)18-37-24)26(33)21-10-8-7-9-11-21/h12-13,15,19-21,25H,6-11,14,16-18H2,1-5H3,(H2,29,30,35)/t19-,20-,25+/m0/s1	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCCCC3)C	C28H44N4O5	516.674		chebi:24995		lincs	LSM-33980;	;formula	C28H44N4O5
chebi:102643				2-[(3S,6aR,8S,10aR)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		BTHNBOLPOQRYCE-RLBLXZPPSA-N	495.634	C1CCN(CC1)CCNC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3S(=O)(=O)C4=CC=CC=C4)O	InChI=1S/C24H37N3O6S/c28-19-16-27(34(30,31)21-7-3-1-4-8-21)22-10-9-20(33-23(22)18-32-17-19)15-24(29)25-11-14-26-12-5-2-6-13-26/h1,3-4,7-8,19-20,22-23,28H,2,5-6,9-18H2,(H,25,29)/t19-,20-,22+,23-/m0/s1	C24H37N3O6S		chebi:35358		lincs	LSM-13990;	;formula	C24H37N3O6S
chebi:106573				2-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		499.560	C25H33N5O6	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=NC=CN=C3	InChI=1S/C25H33N5O6/c1-16-12-30(25(33)20-11-26-8-9-27-20)17(2)14-36-21-7-6-18(28-23(31)15-34-4)10-19(21)24(32)29(3)13-22(16)35-5/h6-11,16-17,22H,12-15H2,1-5H3,(H,28,31)/t16-,17+,22+/m1/s1	QEZINBTXCCLULH-JLHGSKIFSA-N		chebi:24995		lincs	LSM-17931;	;formula	C25H33N5O6
chebi:126505				N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylpropanamide		CCC(=O)N(C)C[C@H]1[C@@H]([C@H](N1C(=O)CC2=CC=NC=C2)CO)C3=CC=CC=C3	C22H27N3O3	InChI=1S/C22H27N3O3/c1-3-20(27)24(2)14-18-22(17-7-5-4-6-8-17)19(15-26)25(18)21(28)13-16-9-11-23-12-10-16/h4-12,18-19,22,26H,3,13-15H2,1-2H3/t18-,19+,22-/m0/s1	IXIDSIIDBSZTEQ-JQVVWYNYSA-N	381.469				lincs	LSM-38069;	;formula	C22H27N3O3
chebi:114797				2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-(3-hydroxyphenyl)-4-quinazolinone		384.385	C23H16N2O4	YXZBNHDVRXRUBE-UHFFFAOYSA-N	InChI=1S/C23H16N2O4/c26-17-5-3-4-16(13-17)25-22(24-19-7-2-1-6-18(19)23(25)27)11-9-15-8-10-20-21(12-15)29-14-28-20/h1-13,26H,14H2	C1OC2=C(O1)C=C(C=C2)C=CC3=NC4=CC=CC=C4C(=O)N3C5=CC(=CC=C5)O				lincs	LSM-26259;	;formula	C23H16N2O4
chebi:98748				LSM-10127		CC(=O)N1[C@@H]2CN3C(=CC=C(C3=O)C4=CN=CN=C4)[C@H]1[C@H]([C@@H]2CO)C(=O)NCC5=CC(=CC=C5)OC	C26H27N5O5	InChI=1S/C26H27N5O5/c1-15(33)31-22-12-30-21(7-6-19(26(30)35)17-10-27-14-28-11-17)24(31)23(20(22)13-32)25(34)29-9-16-4-3-5-18(8-16)36-2/h3-8,10-11,14,20,22-24,32H,9,12-13H2,1-2H3,(H,29,34)/t20-,22-,23+,24+/m1/s1	489.524	ICWHUNLLRZPXIM-AZOUXBGGSA-N		chebi:46770		lincs	LSM-10127;	;formula	C26H27N5O5
chebi:115151				N-[(4R,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		484.611	InChI=1S/C22H36N4O6S/c1-15-11-26(21(27)13-24(3)4)16(2)14-32-19-9-8-17(23-33(7,29)30)10-18(19)22(28)25(5)12-20(15)31-6/h8-10,15-16,20,23H,11-14H2,1-7H3/t15-,16-,20-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	BDXAOMRZMUOHST-JXXFODFXSA-N	C22H36N4O6S		chebi:24995		lincs	LSM-26612;	;formula	C22H36N4O6S
chebi:99105				1-(2-methoxyphenyl)-3-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C26H36N4O5/c1-17-14-29(3)18(2)16-35-22-12-11-19(13-20(22)25(31)30(4)15-24(17)34-6)27-26(32)28-21-9-7-8-10-23(21)33-5/h7-13,17-18,24H,14-16H2,1-6H3,(H2,27,28,32)/t17-,18-,24+/m1/s1	484.589	C26H36N4O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C	MQWQDAVBIBJDRV-GGUMNFRJSA-N		chebi:24995		lincs	LSM-10484;	;formula	C26H36N4O5
chebi:78769				plakortide F free acid		{(3S,4S,6S)-4,6-diethyl-6-[(5E)-4-ethyloct-5-en-1-yl]-1,2-dioxan-3-yl}acetic acid	InChI=1S/C20H36O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h9,11,16-18H,5-8,10,12-15H2,1-4H3,(H,21,22)/b11-9+/t16?,17-,18-,20-/m0/s1	340.49740	C20H36O4	CC\\C=C\\C(CC)CCC[C@@]1(CC)C[C@H](CC)[C@H](CC(O)=O)OO1	KCBAKIPOBYUWOG-QIKPMYDRSA-N		chebi:25702	chebi:25384		reaxys	26001135;	;formula	C20H36O4;	;pmid	21300833	11720540
chebi:48947		chebi:43442	chebi:3736		clavulanic acid		(Z)-(2R,5R)-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid	clavulonic acid	MM 14151	[H][C@@]12CC(=O)N1[C@@H](C(O)=O)\\C(O2)=C\\CO	199.16080	(2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID	acido clavulanico	acide clavulanique	Clavulansaeure	HZZVJAQRINQKSD-PBFISZAISA-N	clavulanic acid	C8H9NO5	InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1	Clavulanate	acidum clavulanicum	Clavulanic acid	(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	antibiotic MM 14151		chebi:64509		wikipedia	Clavulanic_Acid;	;pdbechem	J01;	;kegg	C06662	D07711;	;formula	199.16080	C8H9NO5;	;cas	58001-44-8;	;patent	DE2517316;	;knapsack	C00018091;	;reaxys	787059;	;beilstein	787059;	;hmdb	HMDB14904;	;drugbank	DB00766;	;pmid	25844706	11092620	25047044	25477926	18450406	9131470	25998949	19394358	12413541	25763134
chebi:35757		chebi:13657	chebi:3407	chebi:25382		monocarboxylic acid anion		a monocarboxylate	[O-]C([*])=O	monocarboxylic acid anions	Monocarboxylate	44.01000	monocarboxylates	Carboxylate	CO2R		chebi:29067		kegg	C00060;	;formula	CO2R
chebi:74936				1-(gamma-linolenoyl)-2-oleoyl-sn-glycero-3-phosphate		PA(18:3(6Z,9Z,12Z)/18:1(9Z))	(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(phosphonooxy)propyl (6Z,9Z,12Z)-octadecatrienoyl-2-(9Z)-octadeca-6,9,12-trienoate	(6Z,9Z,12Z)-octadecatrienoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate	696.93410	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\\C=C/C\\C=C/C\\C=C/CCCCC)COP(O)(O)=O	C39H69O8P	PMILXINPEBVJKS-FCFBPKLPSA-N	1-(6Z,9Z,12Z-octadecatrienoyl)-2-(9Z-octadecenoyl)-glycero-3-phosphate	InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,37H,3-10,12,14-16,21-22,24,26-36H2,1-2H3,(H2,42,43,44)/b13-11-,19-17-,20-18-,25-23-/t37-/m1/s1		chebi:29089	chebi:16196		formula	C39H69O8P;	;lipid_maps_instance	LMGP10010376
chebi:5747				Homatropine		CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)c1ccccc1	Homatropine	InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15?	275.343	C16H21NO3	ZTVIKZXZYLEVOL-MCOXGKPRSA-N		chebi:25384		cas	87-00-3;	;kegg	C07814;	;formula	C16H21NO3
chebi:66188				tanariflavanone A		InChI=1S/C30H36O7/c1-16(2)7-6-8-17(3)9-10-19-18(11-12-21(31)28(19)34)23-14-22(32)27-25(36-23)15-24-20(29(27)35)13-26(33)30(4,5)37-24/h7,9,11-12,15,23,26,31,33-35H,6,8,10,13-14H2,1-5H3/b17-9+/t23-,26?/m0/s1	(8S)-8-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,4-dihydroxyphenyl}-3,5-dihydroxy-2,2-dimethyl-3,4,7,8-tetrahydro-2H,6H-pyrano[3,2-]chromen-6-one	CC(C)=CCC\\C(C)=C\\Cc1c(O)c(O)ccc1[C@@H]1CC(=O)c2c(O1)cc1OC(C)(C)C(O)Cc1c2O	(2S)-2'-geranyl-5,3',4'-trihydroxy-6,7-(2,2-dimethyl-3-hydroxychromano)flavanone	BTDKFPKJPIGYFD-NBNDFHJKSA-N	C30H36O7	508.60260		chebi:74632	chebi:24697		reaxys	8885265;	;formula	C30H36O7;	;pmid	11421757	12857035
chebi:120567				2-[[4-(dimethylamino)phenyl]methylidene]-1-cyclohexanone		CN(C)C1=CC=C(C=C1)C=C2CCCCC2=O	229.318	YWWIHHSFVKZDAO-UHFFFAOYSA-N	InChI=1S/C15H19NO/c1-16(2)14-9-7-12(8-10-14)11-13-5-3-4-6-15(13)17/h7-11H,3-6H2,1-2H3	C15H19NO		chebi:23665		lincs	LSM-32010;	;formula	C15H19NO
chebi:110939				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C26H45N3O6S	527.719	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H](CCCCO1)C)[C@H](C)CO)C	InChI=1S/C26H45N3O6S/c1-7-13-28(5)17-25-19(2)16-29(20(3)18-30)26(31)23-15-22(27-36(6,32)33)11-12-24(23)35-21(4)10-8-9-14-34-25/h11-12,15,19-21,25,27,30H,7-10,13-14,16-18H2,1-6H3/t19-,20-,21+,25-/m1/s1	ZOEMVRGQCOXOOR-NAZDKBRTSA-N		chebi:24995		lincs	LSM-22383;	;formula	C26H45N3O6S
chebi:103755				4-[(4R,5S)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		PEEJAUXHJGOSQX-PHVLTXCSSA-N	537.648	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC(=CC=C4)F)[C@@H](C)CO	InChI=1S/C29H32FN3O4S/c1-20-16-33(21(2)19-34)38(35,36)29-12-11-25(24-9-7-22(15-31)8-10-24)14-27(29)37-28(20)18-32(3)17-23-5-4-6-26(30)13-23/h4-14,20-21,28,34H,16-19H2,1-3H3/t20-,21+,28-/m1/s1	C29H32FN3O4S				lincs	LSM-15099;	;formula	C29H32FN3O4S
chebi:110913				N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		C30H45N3O6S	InChI=1S/C30H45N3O6S/c1-22-19-33(23(2)21-34)30(35)27-18-25(31(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-32(6)40(36,37)26-13-8-7-9-14-26/h7-9,13-16,18,22-24,29,34H,10-12,17,19-21H2,1-6H3/t22-,23+,24-,29-/m0/s1	575.762	GPFIDTWNGXWRJK-MVPDCNEZSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-22357;	;formula	C30H45N3O6S
chebi:115489				5-methyl-N-[2-(methylthio)phenyl]-2-furancarboxamide		UPLBRSHRZGEKMR-UHFFFAOYSA-N	247.314	InChI=1S/C13H13NO2S/c1-9-7-8-11(16-9)13(15)14-10-5-3-4-6-12(10)17-2/h3-8H,1-2H3,(H,14,15)	C13H13NO2S	CC1=CC=C(O1)C(=O)NC2=CC=CC=C2SC				lincs	LSM-26946;	;formula	C13H13NO2S
chebi:59280				alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranose		2-O-(alpha-L-rhamnopyranosyl)-alpha-D-galactopyranose	alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranose	alpha-L-rhamnosyl-(1->2)-alpha-D-galactose	C12H22O10	326.29710	InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5-,6-,7+,8-,9+,10+,11-,12-/m0/s1	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-D-galactopyranose	Rhaalpha1-2Galalpha	alpha-L-Rhap-(1->2)-alpha-D-Galp	VSRVRBXGIRFARR-QASCNTAFSA-N	6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranose				pmid	9129157;	;formula	C12H22O10
chebi:16106		chebi:19344	chebi:11437	chebi:905		2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetic acid		2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetic acid	InChI=1S/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)	OC(=O)CC1(Cl)OC(=O)C(Cl)=C1	210.99896	RNYNGUYSDYOCLB-UHFFFAOYSA-N	3,5-dichloro-2,5-dihydro-2-oxofuran-5-acetate	2,4-Dichloro-2,5-dihydro-5-oxofuran-2-acetate	(2,4-dichloro-5-oxo-2,5-dihydrofuran-2-yl)acetic acid	C6H4Cl2O4	3,5-Dichloro-2,5-dihydro-2-oxofuran-5-acetate		chebi:23730		kegg	C04625;	;formula	C6H4Cl2O4
chebi:97713				N-[(1S,3R,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-(dimethylamino)acetamide		AJOHYGOUUFRWKL-LQZFSELZSA-N	InChI=1S/C27H33N3O5/c1-29(2)15-25(32)28-19-7-8-23-21(11-19)22-12-20(34-24(16-31)27(22)35-23)13-26(33)30-10-9-17-5-3-4-6-18(17)14-30/h3-8,11,20,22,24,27,31H,9-10,12-16H2,1-2H3,(H,28,32)/t20-,22+,24+,27-/m1/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)N4CCC5=CC=CC=C5C4	C27H33N3O5	479.569		chebi:22475		lincs	LSM-9092;	;formula	C27H33N3O5
chebi:16671		chebi:11989	chebi:1832	chebi:20370		4-guanidinobutanal		InChI=1S/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)	VCOFTLCIPLEZKE-UHFFFAOYSA-N	C5H11N3O	1-(4-oxobutyl)guanidine	4-Guanidinobutanal	[H]C(=O)CCCNC(N)=N	N-(4-oxobutyl)guanidine	129.16030		chebi:22939		cas	14049-14-0;	;kegg	C02647;	;formula	C5H11N3O
chebi:66370				5-hydroxy-6-methoxy-2-methylchromone-7-O-rutinoside		SBMOEJYIIKODKJ-JVBHFNPYSA-N	5-hydroxy-6-methoxy-2-methyl-4-oxo-4H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(C)cc(=O)c2c1O	C23H30O14	InChI=1S/C23H30O14/c1-7-4-9(24)13-10(34-7)5-11(21(32-3)16(13)27)36-23-20(31)18(29)15(26)12(37-23)6-33-22-19(30)17(28)14(25)8(2)35-22/h4-5,8,12,14-15,17-20,22-23,25-31H,6H2,1-3H3/t8-,12+,14-,15+,17+,18-,19+,20+,22+,23+/m0/s1	2-methylchromone glycoside 1	530.47590		chebi:35618		reaxys	19718134;	;formula	C23H30O14;	;pmid	19405508
chebi:62121				3-O-(2-methyloctadecanoyl)-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose		3-O-(2-methyloctadecanoyl)-2-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside	C47H88O16S	JKDUJLMQCDQDPP-TYJYIGFGSA-N	CCCCCCCCCCCCCCCCC(C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC	941.25700	InChI=1S/C47H88O16S/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-35(3)45(54)61-42-40(52)37(34-49)59-47(62-46-43(63-64(55,56)57)41(53)39(51)36(33-48)58-46)44(42)60-38(50)32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h35-37,39-44,46-49,51-53H,4-34H2,1-3H3,(H,55,56,57)/t35?,36-,37-,39-,40-,41+,42+,43-,44-,46-,47-/m1/s1		chebi:26829		pmid	19454700;	;formula	C47H88O16S
chebi:15802		chebi:10203	chebi:12286	chebi:59192	chebi:22366		alpha,beta-didehydrotryptophan		202.20930	HXAJMKJPBQFASJ-UITAMQMPSA-N	InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-6,13H,12H2,(H,14,15)/b9-5-	(Z)-2-amino-3-(1H-indol-3-yl)acrylic acid	N\\C(=C/c1c[nH]c2ccccc12)C(O)=O	(2Z)-2-amino-3-(1H-indol-3-yl)acrylic acid	alpha,beta-Didehydrotryptophan	(Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoic acid	C11H10N2O2	(2Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoic acid				cas	57361-88-3;	;kegg	C06732;	;reaxys	6327993;	;formula	202.20930	C11H10N2O2
chebi:125146				2-(1H-benzimidazol-2-yl)-5-methyl-4-(phenylmethyl)-4H-pyrazol-3-one		XQRSXNVBOLGUNI-UHFFFAOYSA-N	304.347	InChI=1S/C18H16N4O/c1-12-14(11-13-7-3-2-4-8-13)17(23)22(21-12)18-19-15-9-5-6-10-16(15)20-18/h2-10,14H,11H2,1H3,(H,19,20)	C18H16N4O	CC1=NN(C(=O)C1CC2=CC=CC=C2)C3=NC4=CC=CC=C4N3				lincs	LSM-36610;	;formula	C18H16N4O
chebi:119524				N-[[(2R,3R)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C25H35N5O5S	517.643	LKPBUWUQVMPFSV-FGSXEWAUSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@@H](C)CO	InChI=1S/C25H35N5O5S/c1-17-12-30(18(2)15-31)25(32)21-10-20(19-8-6-5-7-9-19)11-26-24(21)35-22(17)13-29(4)36(33,34)23-14-28(3)16-27-23/h8,10-11,14,16-18,22,31H,5-7,9,12-13,15H2,1-4H3/t17-,18+,22+/m1/s1		chebi:35618		lincs	LSM-30971;	;formula	C25H35N5O5S
chebi:80411				Rhodopinal		InChI=1S/C40H56O2/c1-33(2)18-12-20-35(4)22-14-24-36(5)23-13-21-34(3)19-10-11-29-39(32-41)30-16-27-37(6)25-15-26-38(7)28-17-31-40(8,9)42/h10-11,13-16,18-19,21-27,29-30,32,42H,12,17,20,28,31H2,1-9H3/b11-10+,21-13+,24-14+,25-15+,30-16+,34-19+,35-22+,36-23+,37-27+,38-26+,39-29+	C40H56O2	CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C=O)/C=C/C=C(C)/C=C/C=C(\\C)CCCC(C)(C)O	GOJQFVQXKNNAAY-XQHLYSSHSA-N	568.87140				kegg	C16270;	;formula	C40H56O2
chebi:95471				(2S)-2-[(4R,5S)-8-[2-(3-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		BMTZFXAWOLTARL-YZIHRLCOSA-N	CCCN(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC3=CC(=CC=C3)OC)[C@@H](C)CO)C	InChI=1S/C27H36N2O5S/c1-6-14-28(4)18-26-20(2)17-29(21(3)19-30)35(31,32)27-13-12-23(16-25(27)34-26)11-10-22-8-7-9-24(15-22)33-5/h7-9,12-13,15-16,20-21,26,30H,6,14,17-19H2,1-5H3/t20-,21+,26-/m1/s1	C27H36N2O5S	500.652		chebi:51683		lincs	LSM-6850;	;formula	C27H36N2O5S
chebi:77871				precorrin-5(7-)		InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/p-7/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1	C45H47N4O17	CC(=O)C12N\\C(=C/C3=[NH+]C(C[C@]4(C)N=C(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O	precorrin-5	915.87510	OUPXZNRNMLYOGK-FNFWWFRLSA-G		chebi:59140		formula	C45H47N4O17
chebi:120929				N-(4-methylphenyl)-5-nitro-4-spiro[benzimidazole-2,1'-cyclohexane]amine		CC1=CC=C(C=C1)NC2=C(C=CC3=NC4(CCCCC4)N=C32)[N+](=O)[O-]	C19H20N4O2	QXFHLLATYJOLGL-UHFFFAOYSA-N	InChI=1S/C19H20N4O2/c1-13-5-7-14(8-6-13)20-18-16(23(24)25)10-9-15-17(18)22-19(21-15)11-3-2-4-12-19/h5-10,20H,2-4,11-12H2,1H3	336.388				lincs	LSM-32372;	;formula	C19H20N4O2
chebi:9728				trimethaphan		InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1	Trimethaphan	365.51200	CHQOEHPMXSHGCL-UHFFFAOYSA-N	C22H25N2OS	1,3-dibenzyl-2-oxodecahydrothieno[1',2':1,2]thieno[3,4-d]imidazol-5-ium	Trimetaphan	O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1	Trimetaphanum				cas	7187-66-8;	;drugbank	DB01116;	;kegg	C07174;	;formula	C22H25N2OS
chebi:65716				cystothiazole A		422.56100	melithiazole E	CO[C@@H](\\C=C\\c1csc(n1)-c1csc(n1)C(C)C)[C@@H](C)C(\\OC)=C/C(=O)OC	InChI=1S/C20H26N2O4S2/c1-12(2)19-22-15(11-28-19)20-21-14(10-27-20)7-8-16(24-4)13(3)17(25-5)9-18(23)26-6/h7-13,16H,1-6H3/b8-7+,17-9+/t13-,16+/m1/s1	Cystothiazole A	(+)-cystothiazole A	methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2'-(propan-2-yl)-2,4'-bi-1,3-thiazol-4-yl]hepta-2,6-dienoate	LRTJMINIVSPVMX-ZVJWTWILSA-N	C20H26N2O4S2		chebi:51702	chebi:25248	chebi:47985		kegg	C15712;	;reaxys	8161374;	;knapsack	C00016023;	;formula	C20H26N2O4S2;	;pmid	14572275	14981303	12817811	17978521	22621309	9589062
chebi:82800				(R)-cembrene A		Cembrene A	(R)-(-)-Cembrene A	272.46810	VWSPQDDPRITBAM-KPGNMOGWSA-N	C20H32	(R)-cembrene A	(-)-Cembrene A	CC(=C)[C@@H]1CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C1	1,5,9-Trimethyl-12-(1-methylethenyl)-1,5,9-cyclotetradecatriene	Neocembrene	(1E,5E,9E,12R)-1,5,9-trimethyl-12-(prop-1-en-2-yl)cyclotetradeca-1,5,9-triene	InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+/t20-/m0/s1				wikipedia	Cembrene_A;	;kegg	C09140;	;formula	C20H32;	;lipid_maps_instance	LMPR0104190001;	;cas	31570-39-5;	;reaxys	2215256;	;metacyc	CPD-16930;	;knapsack	C00003458;	;pmid	9287418	12542341	10579864	23386483
chebi:61121				oxylipin		oxylipins		chebi:35366		
chebi:72923				cardiolipin 78:12(2-)		CL 78:12	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C87H144O17P2	506.20346		chebi:62237		pmid	16449763	18454555	18373617	18703489;	;formula	C87H144O17P2
chebi:108570				2-(4-chlorophenyl)-5-[[(4-methyl-2-thiazolyl)thio]methyl]-1,3,4-oxadiazole		323.824	BJHXSUFEIRNGIZ-UHFFFAOYSA-N	C13H10ClN3OS2	CC1=CSC(=N1)SCC2=NN=C(O2)C3=CC=C(C=C3)Cl	InChI=1S/C13H10ClN3OS2/c1-8-6-19-13(15-8)20-7-11-16-17-12(18-11)9-2-4-10(14)5-3-9/h2-6H,7H2,1H3		chebi:35683		lincs	LSM-19944;	;formula	C13H10ClN3OS2
chebi:100309				2-methoxy-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(3-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		JHQFRDYLQMIJCM-GLDPYIMESA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CN=CC=C3	C27H36N4O6	512.599	InChI=1S/C27H36N4O6/c1-18-14-31(26(33)11-20-7-6-10-28-13-20)19(2)16-37-23-9-8-21(29-25(32)17-35-4)12-22(23)27(34)30(3)15-24(18)36-5/h6-10,12-13,18-19,24H,11,14-17H2,1-5H3,(H,29,32)/t18-,19+,24-/m0/s1		chebi:24995		lincs	LSM-11684;	;formula	C27H36N4O6
chebi:82536				Sudan Brown RR		C16H14N4	InChI=1S/C16H14N4/c17-12-8-9-16(14(18)10-12)20-19-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H,17-18H2/b20-19+	4-[2-(1-Naphthalenyl)diazenyl]-1,3-benzenediamine	C.I. 11285	AHWMWMNEYBHQNL-FMQUCBEESA-N	262.30920	Nc1ccc(c(N)c1)\\N=N\\c1cccc2ccccc12				cas	6416-57-5;	;kegg	C19528;	;formula	C16H14N4
chebi:30835		chebi:19696	chebi:1203		2-methylcitric acid		InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)	3-C-carboxy-2,4-dideoxy-2-methylpentaric acid	2-hydroxy-1,2,3-butanetricarboxylic acid	CC(C(O)=O)C(O)(CC(O)=O)C(O)=O	2-hydroxybutane-1,2,3-tricarboxylic acid	C7H10O7	206.15010	YNOXCRMFGMSKIJ-UHFFFAOYSA-N		chebi:27093		cas	6061-96-7;	;beilstein	1794854;	;formula	C7H10O7
chebi:55380				beta-hydroxy ketone		beta-hydroxy ketones	beta-hydroxyketone	beta-hydroxyketones		chebi:17087		
chebi:88820				(E)-2-Octene		(e)-2-Octene	C(=CCCCCC)C	InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3	112.213	ILPBINAXDRFYPL-UHFFFAOYSA-N	C8H16	oct-2-ene				hmdb	HMDB61904;	;pmid	17314143	6842514	21705169	24421258	12781175	12590527	12889886	18612520;	;formula	C8H16
chebi:9927				valsartan		N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-L-valine	N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine	N-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-N-valeryl-L-valine	Diovan	(S)-N-valeryl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]-methyl}-valine	ACWBQPMHZXGDFX-QFIPXVFZSA-N	C24H29N5O3	InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1	435.51896	CCCCC(=O)N(Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)[C@@H](C(C)C)C(O)=O	valsartan		chebi:29347	chebi:25384		wikipedia	Valsartan;	;cas	137862-53-4;	;lincs	LSM-2993;	;kegg	D00400;	;hmdb	HMDB14323;	;formula	C24H29N5O3;	;patent	EP443983	US5399578;	;beilstein	7754038;	;drugbank	DB00177;	;reaxys	7754038
chebi:87712				(2E,4E)-tetradecadienoyl-CoA(4-)		[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/C=C/CCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	(2E,4E)-tetradecadienoyl-CoA	InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h12-15,22-24,28-30,34,45-46H,4-11,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b13-12+,15-14+/t24-,28-,29-,30+,34-/m1/s1	trans,trans-2,4-tetradecadienoyl-coenzyme A(4-)	969.829	C35H54N7O17P3S	(2E,4E)-tetradecadienoyl-coenzyme A(4-)	trans,trans-2,4-tetradecadienoyl-CoA(4-)	ULOGSHZMDLRQRY-INBGBNCRSA-J		chebi:77330	chebi:85111	chebi:83139		metacyc	CPD-15566;	;formula	C35H54N7O17P3S
chebi:71643				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc		Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	InChI=1S/C84H138N6O62/c1-20(101)85-39-26(107)7-83(81(128)129,149-65(39)45(111)28(109)9-91)151-68-49(115)32(13-95)134-77(59(68)125)144-63-36(17-99)139-74(43(54(63)120)89-24(5)105)147-70-56(122)47(113)30(11-93)136-79(70)132-19-38-51(117)67(58(124)76(141-38)143-62-35(16-98)138-73(42(53(62)119)88-23(4)104)142-61-34(15-97)133-72(127)41(52(61)118)87-22(3)103)146-80-71(57(123)48(114)31(12-94)137-80)148-75-44(90-25(6)106)55(121)64(37(18-100)140-75)145-78-60(126)69(50(116)33(14-96)135-78)152-84(82(130)131)8-27(108)40(86-21(2)102)66(150-84)46(112)29(110)10-92/h26-80,91-100,107-127H,7-19H2,1-6H3,(H,85,101)(H,86,102)(H,87,103)(H,88,104)(H,89,105)(H,90,106)(H,128,129)(H,130,131)/t26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51+,52+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67-,68-,69-,70-,71-,72+,73-,74-,75-,76-,77-,78-,79-,80+,83-,84-/m0/s1	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	RDUPXSKIKTZZLY-UGECALQMSA-N	C84H138N6O62	2223.99750				pmid	19443021;	;formula	C84H138N6O62
chebi:68074				chrysogedone A		181.23160	C10H15NO2	InChI=1S/C10H15NO2/c1-3-4-9(12)8-5-6-10(13)11-7(8)2/h5-6,9,12H,3-4H2,1-2H3,(H,11,13)/t9-/m0/s1	CCC[C@H](O)c1ccc(=O)[nH]c1C	KXOMTJKMEGIGSP-VIFPVBQESA-N	5-[(1S)-1-hydroxybutyl]-6-methylpyridin-2(1H)-one		chebi:35681		pmid	21381678;	;formula	C10H15NO2;	;reaxys	21559822
chebi:106964				4-chloro-N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C30H44ClN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22+,23-,29-/m0/s1	LZRQCLPDICKWHD-OJNHJINQSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl	C30H44ClN3O6S	610.207		chebi:24995		lincs	LSM-18318;	;formula	C30H44ClN3O6S
chebi:109137				4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoic acid ethyl ester		InChI=1S/C17H16N2O6S/c1-3-24-16(20)11-4-6-12(7-5-11)18-26(22,23)13-8-9-14-15(10-13)25-17(21)19(14)2/h4-10,18H,3H2,1-2H3	C17H16N2O6S	376.385	CCOC(=O)C1=CC=C(C=C1)NS(=O)(=O)C2=CC3=C(C=C2)N(C(=O)O3)C	LQDXKBVVWFOXLJ-UHFFFAOYSA-N				lincs	LSM-20535;	;formula	C17H16N2O6S
chebi:108230				2-[[5-(2-furanyl)-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]thio]-1-(4-morpholinyl)ethanone		C17H18N4O4S	374.416	C1COCCN1C(=O)CSC2=NN=C(N2CC3=CC=CO3)C4=CC=CO4	InChI=1S/C17H18N4O4S/c22-15(20-5-9-23-10-6-20)12-26-17-19-18-16(14-4-2-8-25-14)21(17)11-13-3-1-7-24-13/h1-4,7-8H,5-6,9-12H2	OYGMRCOIBKIZKE-UHFFFAOYSA-N		chebi:35683		lincs	LSM-19607;	;formula	C17H18N4O4S
chebi:35254				dTDP-L-talose		C16H26N2O16P2	thymidine 5'-[3-(L-talopyranosyl) dihydrogen diphosphate]	564.32904	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	YSYKRGRSMLTJNL-QUZYTLNHSA-N	InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8-,9+,10+,11+,12+,13+,15?/m0/s1		chebi:35253		formula	C16H26N2O16P2
chebi:118107				2-[(2R,3R,6R)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		InChI=1S/C12H19NO5/c1-3-11(15)13-9-5-4-8(6-12(16)17-2)18-10(9)7-14/h4-5,8-10,14H,3,6-7H2,1-2H3,(H,13,15)/t8-,9+,10-/m0/s1	C12H19NO5	FSRWVHNAALREIT-AEJSXWLSSA-N	CCC(=O)N[C@@H]1C=C[C@H](O[C@H]1CO)CC(=O)OC	257.283				lincs	LSM-29556;	;formula	C12H19NO5
chebi:132671				(12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoic acid		(12S)-hydroperoxy-(14R,15S)-EET	InChI=1S/C20H32O5/c1-2-3-10-14-18-19(24-18)16-17(25-23)13-11-8-6-4-5-7-9-12-15-20(21)22/h5-8,11,13,17-19,23H,2-4,9-10,12,14-16H2,1H3,(H,21,22)/b7-5-,8-6-,13-11+/t17-,18+,19-/m1/s1	C20H32O5	(12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-eicosatrienoic acid	(5Z,8Z,10E,12S)-12-hydroperoxy-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-5,8,10-trienoic acid	C(CCC(O)=O)/C=C\\C/C=C\\C=C\\[C@H](C[C@@H]1[C@H](CCCCC)O1)OO	(12S)-HP-(14R,15S)-EET	FRAUAYJDJWCREF-UZZJIDQZSA-N	352.466		chebi:64009	chebi:15904	chebi:73155	chebi:23899	chebi:61498		pmid	25293588;	;formula	C20H32O5
chebi:47747				4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-\{[4-(hydroxymethyl)-1-pyridin-4-ylpiperidin-4-yl]methyl\}piperazin-2-one		529.05172	[H]OC([H])([H])C1(C([H])([H])N2C(=O)C([H])([H])N(C([H])([H])C2([H])[H])S(=O)(=O)c2c([H])c([H])c3c([H])c(Cl)c([H])c([H])c3c2[H])C([H])([H])C([H])([H])N(c2c([H])c([H])nc([H])c2[H])C([H])([H])C1([H])[H]	ZRGAURKJCJQBQS-UHFFFAOYSA-N	4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE	C26H29ClN4O4S	InChI=1S/C26H29ClN4O4S/c27-22-3-1-21-16-24(4-2-20(21)15-22)36(34,35)31-14-13-30(25(33)17-31)18-26(19-32)7-11-29(12-8-26)23-5-9-28-10-6-23/h1-6,9-10,15-16,32H,7-8,11-14,17-19H2	4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-{[4-(hydroxymethyl)-1-pyridin-4-ylpiperidin-4-yl]methyl}piperazin-2-one		chebi:46918		pdbechem	XMF;	;formula	C26H29ClN4O4S
chebi:121471				1-(2,3-dihydroindol-1-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)thio]ethanone		C22H22N4OS	DQFOPYSEAVPWQL-UHFFFAOYSA-N	InChI=1S/C22H22N4OS/c1-22(2)13-16-8-3-5-9-17(16)20-23-24-21(26(20)22)28-14-19(27)25-12-11-15-7-4-6-10-18(15)25/h3-10H,11-14H2,1-2H3	CC1(CC2=CC=CC=C2C3=NN=C(N31)SCC(=O)N4CCC5=CC=CC=C54)C	390.503				lincs	LSM-32914;	;formula	C22H22N4OS
chebi:118051				N-[(2R,3R,6S)-6-[2-(4-cyclopropyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide		C19H25N5O3	HDVOKISSOHDMNH-JZXOWHBKSA-N	371.434	C1C[C@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3CC3)CO)NC(=O)C4=CN=CC=C4	InChI=1S/C19H25N5O3/c25-12-18-16(21-19(26)14-2-1-8-20-10-14)6-5-15(27-18)7-9-24-11-17(22-23-24)13-3-4-13/h1-2,8,10-11,13,15-16,18,25H,3-7,9,12H2,(H,21,26)/t15-,16+,18-/m0/s1				lincs	LSM-29500;	;formula	C19H25N5O3
chebi:73086				protobassic acid		C30H48O6	InChI=1S/C30H48O6/c1-25(2)9-11-30(24(35)36)12-10-28(5)17(18(30)13-25)7-8-21-26(3)14-20(33)23(34)27(4,16-31)22(26)19(32)15-29(21,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20-,21+,22+,23-,26+,27-,28+,29+,30-/m0/s1	[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@]3([H])[C@H](O)C[C@@]12C)C(O)=O	IDQVFXZQPGAVAM-YPRSBIJBSA-N	504.69850	(2beta,3beta,6beta)-2,3,6,23-tetrahydroxyolean-12-en-28-oic acid		chebi:25384		cas	37905-13-8;	;hmdb	HMDB34500;	;pmid	14559279	20603877;	;formula	C30H48O6;	;reaxys	5913850
chebi:128261				3-cyclohexyl-1-[[(2S,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C25H40N4O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	InChI=1S/C25H40N4O4/c1-17-14-29(18(2)16-30)24(31)21-13-20(27(3)4)11-12-22(21)33-23(17)15-28(5)25(32)26-19-9-7-6-8-10-19/h11-13,17-19,23,30H,6-10,14-16H2,1-5H3,(H,26,32)/t17-,18-,23-/m1/s1	460.610	AMJJCKBOWHOXQT-PMAPCBKXSA-N		chebi:23665		lincs	LSM-39816;	;formula	C25H40N4O4
chebi:97538				LSM-8917		OMNPDJXLWRDGEE-LZCXECNNSA-N	C30H35N3O5S2	581.749	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CS4)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C30H35N3O5S2/c1-20-16-33(21(2)18-34)30(35)29-28(24-12-7-8-13-25(24)32(29)4)23-11-6-5-10-22(23)19-38-26(20)17-31(3)40(36,37)27-14-9-15-39-27/h5-15,20-21,26,34H,16-19H2,1-4H3/t20-,21+,26+/m0/s1		chebi:46867		lincs	LSM-8917;	;formula	C30H35N3O5S2
chebi:113913				(2R)-2-[(4R,5R)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C22H30N2O4S/c1-16-13-24(17(2)15-25)29(26,27)22-11-10-19(18-8-6-5-7-9-18)12-20(22)28-21(16)14-23(3)4/h5-12,16-17,21,25H,13-15H2,1-4H3/t16-,17-,21+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3)O[C@H]1CN(C)C)[C@H](C)CO	418.552	VRPITXDQEALDAT-LZJOCLMNSA-N	C22H30N2O4S		chebi:35618		lincs	LSM-25345;	;formula	C22H30N2O4S
chebi:4462				dexamethasone sodium phosphate		Dexamethasone sodium phosphate	Dexamethasone 21-(disodium phosphate)	516.40462	Dalalone	InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;/m1../s1	disodium 9-fluoro-11beta,17-dihydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-yl phosphate	Sodium dexamethasone phosphate	PLCQGRYPOISRTQ-FCJDYXGNSA-L	[Na+].[Na+].[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	C22H28FNa2O8P	C22H28FO8P.2Na				cas	2392-39-4;	;kegg	D00975;	;formula	C22H28FNa2O8P	C22H28FO8P.2Na
chebi:102930				N-[(5R,6S,9R)-8-benzoyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4	InChI=1S/C30H39N3O6/c1-20-17-33(29(35)23-8-6-5-7-9-23)21(2)19-39-26-16-24(31-28(34)22-12-14-38-15-13-22)10-11-25(26)30(36)32(3)18-27(20)37-4/h5-11,16,20-22,27H,12-15,17-19H2,1-4H3,(H,31,34)/t20-,21+,27-/m0/s1	537.648	C30H39N3O6	ZEGIYGLHXRHVDM-ISCCLHIJSA-N		chebi:24995		lincs	LSM-14276;	;formula	C30H39N3O6
chebi:89078				PC(20:2(11Z,14Z)/16:1(9Z))		1-Eicosadienoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	GPCho(20:2w6/16:1w7)	Phosphatidylcholine(20:2w6/16:1w7)	Phosphatidylcholine(36:3)	GPCho(36:3)	Lecithin	PC(20:2/16:1)	(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC aa C36:3	784.099	PC(20:2n6/16:1n7)	C44H82NO8P	InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h14,16-17,19-21,42H,6-13,15,18,22-41H2,1-5H3/b16-14-,19-17-,21-20-/t42-/m1/s1	Phosphatidylcholine(20:2n6/16:1n7)	PC(36:3)	GPCho(20:2n6/16:1n7)	Phosphatidylcholine(20:2/16:1)	PC(20:2w6/16:1w7)	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	VPDVXUMWNZFISL-ZAEMQJNLSA-N	GPCho(20:2/16:1)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08332;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H82NO8P;	;pmid	24023812
chebi:101382				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-phenyl-1-triazolyl)ethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide		C1C[C@H]([C@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=C3)CO)NC(=O)CC4=CC=CC=N4	421.493	C23H27N5O3	HKZRXKNGDCOEMV-TUNNFDKTSA-N	InChI=1S/C23H27N5O3/c29-16-22-20(25-23(30)14-18-8-4-5-12-24-18)10-9-19(31-22)11-13-28-15-21(26-27-28)17-6-2-1-3-7-17/h1-8,12,15,19-20,22,29H,9-11,13-14,16H2,(H,25,30)/t19-,20+,22+/m0/s1				lincs	LSM-12745;	;formula	C23H27N5O3
chebi:100089				N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-benzodioxole-5-carboxamide		OHHWUSSTVAUIQP-DRMXPCRNSA-N	509.552	InChI=1S/C27H31N3O7/c1-3-10-28-25(31)13-18-6-7-20-24(37-18)14-34-21-9-5-17(12-19(21)27(33)30(20)2)29-26(32)16-4-8-22-23(11-16)36-15-35-22/h4-5,8-9,11-12,18,20,24H,3,6-7,10,13-15H2,1-2H3,(H,28,31)(H,29,32)/t18-,20-,24-/m1/s1	C27H31N3O7	CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5)C(=O)N2C				lincs	LSM-11468;	;formula	C27H31N3O7
chebi:92484				N-[4-[(3,4-dimethyl-5-isoxazolyl)sulfamoyl]phenyl]-6,8-dimethyl-2-(2-pyridinyl)-4-quinolinecarboxamide		C28H25N5O4S	InChI=1S/C28H25N5O4S/c1-16-13-17(2)26-22(14-16)23(15-25(31-26)24-7-5-6-12-29-24)27(34)30-20-8-10-21(11-9-20)38(35,36)33-28-18(3)19(4)32-37-28/h5-15,33H,1-4H3,(H,30,34)	527.596	HTSLEZOTMYUPLU-UHFFFAOYSA-N	CC1=CC(=C2C(=C1)C(=CC(=N2)C3=CC=CC=N3)C(=O)NC4=CC=C(C=C4)S(=O)(=O)NC5=C(C(=NO5)C)C)C				lincs	LSM-2604;	;formula	C28H25N5O4S
chebi:87747				7alpha-hydroxy-3-oxochol-4-en-24-oate		CFLVYJJIZHNITM-NLXMLWGDSA-M	C24H35O4	387.533	7alpha-hydroxy-3-oxochol-4-en-24-oate	InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17-,18+,19+,20-,22+,23+,24-/m1/s1	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@@H](CCC(=O)[O-])C)[H])[H])C)[H])C		chebi:36235		pmid	8808760;	;formula	C24H35O4
chebi:63956				isoxaben		C18H24N2O4	332.39420	N-(3-(1-Ethyl-1-methylpropyl)-5-isoxazolyl)-2,6-dimethoxybenzamide	2,6-Dimethoxy-N-(3-(1-ethyl-1-methylpropyl)-5-isoxazolyl)benzamide	2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide	InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)	PMHURSZHKKJGBM-UHFFFAOYSA-N	CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1		chebi:22702		agr	IND44386841;	;kegg	C18504;	;formula	C18H24N2O4;	;cas	82558-50-7;	;pmid	18485800	18413279	19103453	21421394	19198845	19269997;	;reaxys	6612136
chebi:48964				(Z)-1,1'-azobis(N,N-dimethylformamide)		InChI=1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3/b8-7-	C6H12N4O2	VLSDXINSOMDCBK-FPLPWBNLSA-N	172.18524	(Z)-N,N,N',N'-tetramethyldiazene-1,2-dicarboxamide	CN(C)C(=O)\\N=N/C(=O)N(C)C		chebi:48958		beilstein	2414833;	;formula	C6H12N4O2
chebi:119500				4-[(4R,5S)-5-[[[(2-fluoroanilino)-oxomethyl]-methylamino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4F)[C@H](C)CO	CBIJUIOTIYQLMH-UMQWNRPGSA-N	InChI=1S/C31H37FN4O6S/c1-20-17-36(21(2)19-37)43(40,41)29-15-14-24(22-10-12-23(13-11-22)30(38)34(3)4)16-27(29)42-28(20)18-35(5)31(39)33-26-9-7-6-8-25(26)32/h6-16,20-21,28,37H,17-19H2,1-5H3,(H,33,39)/t20-,21-,28-/m1/s1	C31H37FN4O6S	612.714				lincs	LSM-30947;	;formula	C31H37FN4O6S
chebi:71085				N-(2-hydroxyoctadecanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		C41H79NO9	NVEDLCIMJZUQOI-GUFZRRBGSA-N	730.06730	CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	InChI=1S/C41H79NO9/c1-4-5-6-7-8-9-10-11-12-13-16-20-23-26-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-22-19-17-14-15-18-21-24-27-32(2)3/h25,28,32-39,41,43-48H,4-24,26-27,29-31H2,1-3H3,(H,42,49)/b28-25+/t33-,34+,35?,36+,37+,38-,39+,41+/m0/s1	1-O-beta-D-glucosyl-N-(2-hydroxyoctadecanoyl)-15-methylhexadecasphing-4-enine		chebi:70815		formula	C41H79NO9
chebi:74142				(15Z)-tetracosenoyl-CoA		1116.14000	nervonoyl-coenzyme A	CCCCCCCC\\C=C/CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	Tetracosenoyl-CoA	QHZAQVTVYPHLKK-YVBAAGQKSA-N	(Z)-15-tetracosenoyl-CoA	(15Z)-Tetracosenoyl-CoA	Nervonoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(15Z)-tetracos-15-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,32-34,38-40,44,55-56H,4-10,13-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b12-11-/t34-,38-,39-,40+,44-/m1/s1	C45H80N7O17P3S	nervonoyl-CoA	15cis-tetracosenoyl-coenzyme A	(15Z)-tetracosenoyl-coenzyme A	15cis-tetracosenoyl-CoA		chebi:61910	chebi:51006		kegg	C16532;	;metacyc	CPD-14269;	;formula	C45H80N7O17P3S;	;pmid	20195242	17729221
chebi:65630				ciliatamide A		CN([C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O)C(=O)CCCCCCCC=C	(R,R)-ciliatamide A	441.60620	InChI=1S/C26H39N3O3/c1-3-4-5-6-7-8-12-18-24(30)29(2)23(20-21-15-10-9-11-16-21)26(32)28-22-17-13-14-19-27-25(22)31/h3,9-11,15-16,22-23H,1,4-8,12-14,17-20H2,2H3,(H,27,31)(H,28,32)/t22-,23-/m1/s1	C26H39N3O3	N-methyl-N-[(2R)-1-oxo-1-{[(3R)-2-oxoazepan-3-yl]amino}-3-phenylpropan-2-yl]dec-9-enamide	UNVIKJZRLTXMOH-DHIUTWEWSA-N		chebi:23000	chebi:46895		reaxys	19040133;	;formula	C26H39N3O3;	;pmid	18257536	18788742
chebi:3514				Ceftriaxone disodium salt hemiheptahydrate		2C18H16N8O7S3.4Na.7H2O	Ceftriaxone disodium salt hemiheptahydrate	Ceftriaxone sodium				cas	104376-79-6;	;kegg	D00924;	;formula	2C18H16N8O7S3.4Na.7H2O
chebi:66382				michaolide I		InChI=1S/C26H36O10/c1-13-8-10-19(33-16(4)27)14(2)9-11-21(35-18(6)29)26(7,32)24(30)23-22(15(3)25(31)36-23)20(12-13)34-17(5)28/h8-9,19-24,30,32H,3,10-12H2,1-2,4-7H3/b13-8+,14-9+/t19-,20+,21+,22+,23-,24-,26-/m0/s1	HSXKORWNAMLPAT-DHJPSPATSA-N	[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\\C(C)=C\\C[C@H](OC(C)=O)\\C(C)=C\\C[C@@H](OC(C)=O)[C@](C)(O)[C@H]2O)OC(C)=O	(3aR,4R,6E,9S,10E,13R,14R,15S,15aS)-14,15-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,9,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-4,9,13-triyl triacetate	C26H36O10	508.55800		chebi:37581	chebi:35681	chebi:47622	chebi:26878		pmid	17473465;	;formula	C26H36O10;	;reaxys	11101579
chebi:9750				Triton X-100		octoxinol	Poly(oxyethylene)-p-tert-octylphenyl ether	Polyethylene glycol mono(p-(1,1,3,3-tetramethylbutyl)phenyl) ether	(C2H4O)nC14H22O	Polyoxyethylene mono(octylphenyl) ether	4-tert-Octylphenyl peg ether	Polyoxyethylene 4-(1,1,3,3-tetramethylbutyl)phenyl ether	Peg (p-(1,1,3,3-tetramethylbutyl)phenyl) ether	octoxinolum	Octoxynol 9	4-(1,1,3,3-Tetramethylbutyl)phenyl hydroxypoly(oxyethylene)	Peg 4-tert-octylphenyl ether	0.0	Polyethylene glycol mono(p-tert-octylphenyl) ether	Peg 4-isooctylphenyl ether		chebi:46793		cas	9002-93-1;	;beilstein	8299849	10243793;	;kegg	D05229;	;formula	(C2H4O)nC14H22O
chebi:104149				N-[[2-(1-methyl-2-pyridin-1-iumyl)cyclohexylidene]amino]-2,4-dinitroaniline		C[N+]1=CC=CC=C1C2CCCCC2=NNC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]	InChI=1S/C18H20N5O4/c1-21-11-5-4-8-17(21)14-6-2-3-7-15(14)19-20-16-10-9-13(22(24)25)12-18(16)23(26)27/h4-5,8-12,14,20H,2-3,6-7H2,1H3/q+1	C18H20N5O4	370.383	WOJYSKMQJAIHRX-UHFFFAOYSA-N				lincs	LSM-15508;	;formula	C18H20N5O4
chebi:97318				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclopentylacetamide		InChI=1S/C20H28N2O6S/c1-29(25,26)22-13-6-7-17-15(8-13)16-9-14(27-18(11-23)20(16)28-17)10-19(24)21-12-4-2-3-5-12/h6-8,12,14,16,18,20,22-23H,2-5,9-11H2,1H3,(H,21,24)/t14-,16-,18+,20+/m0/s1	BEWGTMHICYCEOA-LBLLVPRASA-N	424.513	C20H28N2O6S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NC4CCCC4		chebi:35358		lincs	LSM-8697;	;formula	C20H28N2O6S
chebi:121322				N'-[[1-[2-(4-fluorophenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-4-pyridinecarbohydrazide		InChI=1S/C19H16FN5O4/c20-14-3-1-12(2-4-14)7-10-25-18(28)15(17(27)23-19(25)29)11-22-24-16(26)13-5-8-21-9-6-13/h1-6,8-9,11,22H,7,10H2,(H,24,26)(H,23,27,29)	C1=CC(=CC=C1CCN2C(=O)C(=CNNC(=O)C3=CC=NC=C3)C(=O)NC2=O)F	C19H16FN5O4	KGCNNBPDTQBHKJ-UHFFFAOYSA-N	397.361				lincs	LSM-32765;	;formula	C19H16FN5O4
chebi:79011				(18R)-18-hydroxynonadecanoic acid		InChI=1S/C19H38O3/c1-18(20)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19(21)22/h18,20H,2-17H2,1H3,(H,21,22)/t18-/m1/s1	(R)-18-hydroxynonadecanoic acid	QYZRHSWCWOUGKB-GOSISDBHSA-N	(18R)-18-hydroxynonadecylic acid	(R)-18-hydroxynonadecylic acid	C[C@@H](O)CCCCCCCCCCCCCCCCC(O)=O	314.50320	(18R)-18-hydroxynonadecanoic acid	C19H38O3		chebi:15904	chebi:78954		formula	C19H38O3
chebi:70683				23-Aldehydepomolic acid		[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)[C@@]2(C)C=O	ZXRXQOHNSRCNHE-LTFXOGOQSA-N	(3beta)-3,19-Dihydroxy-23-oxours-12-en-28-oic acid	InChI=1S/C30H46O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,17-18,20-23,32,35H,8-16H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23-,25+,26+,27-,28-,29-,30+/m1/s1	C30H46O5	486.68320				formula	C30H46O5
chebi:63912				19-hydroxyprostaglandin H2		368.46450	(5Z,9alpha,11alpha,13E,15S)-9,11-epidioxy-15,19-dihydroxyprosta-5,13-dien-1-oic acid	InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-19(17)26-25-18)9-4-2-3-5-10-20(23)24/h2,4,11-12,14-19,21-22H,3,5-10,13H2,1H3,(H,23,24)/b4-2-,12-11+/t14?,15-,16+,17+,18-,19+/m0/s1	(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3,7-dihydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid	MTVPUJQVDLAVML-AHYYGCRPSA-N	C20H32O6	(5Z,13E,15S)-9alpha,11alpha-epidioxy-15,19-dihydroxyprosta-5,13-dienoic acid	CC(O)CCC[C@H](O)\\C=C\\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\\C=C/CCCC(O)=O		chebi:61121	chebi:35681	chebi:26344	chebi:25702		pmid	10791960;	;formula	C20H32O6
chebi:61228				2-benzyl-4-oxidomethylene-5-oxazolone(1-)		202.18610	2-benzyl-4-oxidomethylene-5-oxazolone anion	APRNUCCTXLELPY-UHFFFAOYSA-M	C11H8NO3	(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methanolate	2-benzyl-4-oxidomethylene-5-oxazolone	InChI=1S/C11H9NO3/c13-7-9-11(14)15-10(12-9)6-8-4-2-1-3-5-8/h1-5,7,13H,6H2/p-1	[H]C([O-])=C1N=C(Cc2ccccc2)OC1=O				formula	C11H8NO3
chebi:58227				5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde(1-)		InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-2+/t6-/m0/s1	228.17880	(2E,4Z,7S)-7-ammonio-5-formyl-2-hydroxyocta-2,4-dienedioate	OAPFPZKGGMKELA-WEBQFGJISA-M	(2E,4Z,7S)-7-azaniumyl-5-formyl-2-hydroxyocta-2,4-dienedioate	C9H10NO6	5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde anion	[NH3+][C@@H](C\\C(C=O)=C\\C=C(\\O)C([O-])=O)C([O-])=O		chebi:33558		formula	C9H10NO6
chebi:105035				3-(4-ethyl-5-methyl-3-thiophenyl)-4-(phenylmethyl)-1H-1,2,4-triazole-5-thione		UTHTVLYHARKYPZ-UHFFFAOYSA-N	315.459	C16H17N3S2	CCC1=C(SC=C1C2=NNC(=S)N2CC3=CC=CC=C3)C	InChI=1S/C16H17N3S2/c1-3-13-11(2)21-10-14(13)15-17-18-16(20)19(15)9-12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H,18,20)				lincs	LSM-16398;	;formula	C16H17N3S2
chebi:93941				N-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]acetamide		OZKZBESQIKFNJU-UHFFFAOYSA-N	InChI=1S/C22H16BrClN4OS/c23-15-10-12-16(13-11-15)25-20(29)14-30-22-27-26-21(18-8-4-5-9-19(18)24)28(22)17-6-2-1-3-7-17/h1-13H,14H2,(H,25,29)	499.812	C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)Br)C4=CC=CC=C4Cl	C22H16BrClN4OS				lincs	LSM-4520;	;formula	C22H16BrClN4OS
chebi:123895				1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CNC	576.728	C33H44N4O5	DSXVWRRZDLHRDJ-WDCHQWTNSA-N	InChI=1S/C33H44N4O5/c1-22-20-37(23(2)21-38)32(39)28-18-26(35-33(40)36-29-14-9-12-25-11-5-6-13-27(25)29)15-16-30(28)42-24(3)10-7-8-17-41-31(22)19-34-4/h5-6,9,11-16,18,22-24,31,34,38H,7-8,10,17,19-21H2,1-4H3,(H2,35,36,40)/t22-,23+,24-,31+/m1/s1		chebi:24995		lincs	LSM-35337;	;formula	C33H44N4O5
chebi:87787				alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNac-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(2-)		C67H111N4O39R	1595.683	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	ganglioside GD1c(2-)	O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]2O)O)CO)CO)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O[C@H]4[C@@H]([C@@H](O[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(C)=O)([C@@H]([C@H](O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])CO)O)[H])C([O-])=O)[C@H]([C@H](O4)CO)O)O)NC(C)=O		chebi:90856	chebi:88057		formula	C67H111N4O39R
chebi:40326		chebi:40319	chebi:30877		5-iodo-2-(oxaloamino)benzoic acid		InChI=1S/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)	SHSWHSQPJKMCPN-UHFFFAOYSA-N	OC(=O)C(=O)Nc1ccc(I)cc1C(O)=O	C9H6INO5	5-IODO-2-(OXALYL-AMINO)-BENZOIC ACID	335.05215	5-iodo-2-(oxaloamino)benzoic acid				beilstein	3340649;	;pdbechem	878;	;formula	335.05215	C9H6INO5
chebi:31256				Bencyclane fumarate		Bencyclane fumarate	C19H31NO.C4H4O4				cas	14286-84-1;	;kegg	D01197;	;formula	C19H31NO.C4H4O4
chebi:118570				2-[(2R,3S,6S)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(4-morpholinyl)propyl]acetamide		C22H30F2N4O5	BZALQHWMPIGLLK-KPFFTGBYSA-N	InChI=1S/C22H30F2N4O5/c23-15-2-4-17(24)19(12-15)27-22(31)26-18-5-3-16(33-20(18)14-29)13-21(30)25-6-1-7-28-8-10-32-11-9-28/h2-5,12,16,18,20,29H,1,6-11,13-14H2,(H,25,30)(H2,26,27,31)/t16-,18+,20+/m1/s1	468.495	C1COCCN1CCCNC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)NC3=C(C=CC(=C3)F)F				lincs	LSM-30019;	;formula	C22H30F2N4O5
chebi:90514				1-(beta-D-galactosyl)-monododecanoyl-sn-glycerol		monododecanoyl-1-O-beta-D-galactopyranosyl-sn-glycerol	O(C[C@@H](O*)CO*)[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO	436.5369	C21H40O9	monododecanoyl-1-(beta-D-galactosyl)-sn-glycerol	1-beta-D-galactosyl-dodecanoyl-sn-glycerol				pmid	17401110;	;formula	C21H40O9
chebi:103604				1-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	C35H47N5O5	617.780	InChI=1S/C35H47N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,41H,8-10,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26-,27-,33+/m0/s1	LMYACBAJSFEPOG-CLFOAKAGSA-N		chebi:24995		lincs	LSM-14948;	;formula	C35H47N5O5
chebi:76599				2-chloro-1,4-phenylenediaminium		2-chlorobenzene-1,4-diaminium	[NH3+]c1ccc([NH3+])c(Cl)c1	MGLZGLAFFOMWPB-UHFFFAOYSA-P	2-chloro-p-phenylenediaminium(2+)	2-chloro-1,4-phenylenediaminium(2+)	2-chloro-p-phenylenediaminium	C6H9ClN2	144.60200	InChI=1S/C6H7ClN2/c7-5-3-4(8)1-2-6(5)9/h1-3H,8-9H2/p+2				reaxys	8441373;	;formula	C6H9ClN2
chebi:79259				bhos#18		C[C@@H]1O[C@@H](OCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O	C17H32O7	3R-hydroxy-11-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-undecanoic acid	348.43180	GGYMGUAMSXCZMJ-ZAPJKBGESA-N	(3R)-11-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxyundecanoic acid	InChI=1S/C17H32O7/c1-12-14(19)11-15(20)17(24-12)23-9-7-5-3-2-4-6-8-13(18)10-16(21)22/h12-15,17-20H,2-11H2,1H3,(H,21,22)/t12-,13+,14+,15+,17+/m0/s1		chebi:61355	chebi:25384		cas	1355682-75-5;	;smid	bhos%2318%0D;	;pmid	22239548;	;formula	C17H32O7;	;reaxys	22233415
chebi:105556				1-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-(2,6-dimethylphenyl)thiourea		GZTVGAPEWMUGNA-UHFFFAOYSA-N	363.427	InChI=1S/C18H19F2N3OS/c1-11-5-4-6-12(2)16(11)21-18(25)23-22-13(3)14-7-9-15(10-8-14)24-17(19)20/h4-10,17H,1-3H3,(H2,21,23,25)	CC1=C(C(=CC=C1)C)NC(=S)NN=C(C)C2=CC=C(C=C2)OC(F)F	C18H19F2N3OS		chebi:35618		lincs	LSM-16919;	;formula	C18H19F2N3OS
chebi:95947				N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		NJKSHKHIQBEBBM-UXWDXCIHSA-N	585.714	C30H39N3O7S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)CN4CCOCC4)[C@@H](C)CO	InChI=1S/C30H39N3O7S/c1-22-18-33(23(2)21-34)41(36,37)29-12-9-25(6-5-24-7-10-26(38-4)11-8-24)17-27(29)40-28(22)19-31(3)30(35)20-32-13-15-39-16-14-32/h7-12,17,22-23,28,34H,13-16,18-21H2,1-4H3/t22-,23-,28+/m0/s1				lincs	LSM-7326;	;formula	C30H39N3O7S
chebi:111906				3-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C26H35N3O5	InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-13-20(27-25(30)19-8-7-9-21(12-19)32-5)10-11-22(23)26(31)29(4)15-24(17)33-6/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18+,24-/m1/s1	VOXXDJJXVVGJRQ-NXMSCROESA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C	469.574		chebi:24995		lincs	LSM-23319;	;formula	C26H35N3O5
chebi:92678				3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-isocyano-2-propenenitrile		InChI=1S/C18H22N2O/c1-17(2,3)14-9-12(8-13(11-19)20-7)10-15(16(14)21)18(4,5)6/h8-10,21H,1-6H3	C18H22N2O	MKUVGSJPVXTADZ-UHFFFAOYSA-N	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C(C#N)[N+]#[C-]	282.381				lincs	LSM-2854;	;formula	C18H22N2O
chebi:63115				fingolimod		KKGQTZUTZRNORY-UHFFFAOYSA-N	C19H33NO2	FTY720	307.47080	fingolimodum	fingolimod	2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol	CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1	InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3		chebi:22501		wikipedia	Fingolimod;	;kegg	D10001;	;formula	C19H33NO2;	;cas	162359-55-9;	;drugbank	DB08868;	;pmid	23183172	23531349	21425262	23073075	21838759	21045201	21669553	23211038	23471662	21280229	21790210	23223539	11888913	21459808	23167788	21789537	21845450	23508350	23541049	16571654	21456524	23261767	23518370	17203219	21045200	19940275	21394595	21652609	21955849	21906625;	;reaxys	7811195
chebi:84519				1,2-distearoyl-sn-glycero-3-phosphoserine		CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCCCC	O-{[(2R)-2,3-bis(octadecanoyloxy)propoxy](hydroxy)phosphoryl}-L-serine	InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39+/m1/s1	Distearoyl phosphatidylserine	C42H82NO10P	PS(18:0/18:0)	TZCPCKNHXULUIY-RGULYWFUSA-N	Phosphatidylserine(36:0)	1,2-dioctadecanoyl-sn-glycero-3-phosphoserine	Phosphatidylserine(18:0/18:0)	792.07490	PSer(18:0/18:0)	PSer(36:0)		chebi:11750		hmdb	HMDB12378;	;formula	C42H82NO10P;	;lipid_maps_instance	LMGP03010036
chebi:102296				LSM-13649		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CSC=C4)[C@H](C)CO	C27H32N2O5S2	InChI=1S/C27H32N2O5S2/c1-19-14-29(20(2)16-30)27(31)25-11-7-6-10-24(25)23-9-5-4-8-21(23)17-34-26(19)15-28(3)36(32,33)22-12-13-35-18-22/h4-13,18-20,26,30H,14-17H2,1-3H3/t19-,20-,26-/m1/s1	ROXJHZXKWGUYER-XMERXJNXSA-N	528.687				lincs	LSM-13649;	;formula	C27H32N2O5S2
chebi:101497				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S,3R,6S)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		475.443	C1OC2=C(O1)C=C(C=C2)CNC(=O)C[C@H]3C=C[C@H]([C@H](O3)CO)NC(=O)NC4=C(C=CC(=C4)F)F	C23H23F2N3O6	VZUMNNKKGVSTKF-QLVMHMETSA-N	InChI=1S/C23H23F2N3O6/c24-14-2-4-16(25)18(8-14)28-23(31)27-17-5-3-15(34-21(17)11-29)9-22(30)26-10-13-1-6-19-20(7-13)33-12-32-19/h1-8,15,17,21,29H,9-12H2,(H,26,30)(H2,27,28,31)/t15-,17-,21-/m1/s1				lincs	LSM-12860;	;formula	C23H23F2N3O6
chebi:115035				5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(1-naphthalenylmethyl)-4-oxazolecarbonitrile		C25H23N3O3	413.469	MVSMAYUECPPYMV-UHFFFAOYSA-N	COC1=C(C=C(C=C1)CCNC2=C(N=C(O2)CC3=CC=CC4=CC=CC=C43)C#N)OC	InChI=1S/C25H23N3O3/c1-29-22-11-10-17(14-23(22)30-2)12-13-27-25-21(16-26)28-24(31-25)15-19-8-5-7-18-6-3-4-9-20(18)19/h3-11,14,27H,12-13,15H2,1-2H3				lincs	LSM-26497;	;formula	C25H23N3O3
chebi:9149				Simplexoside		C26H30O11	USVLFVSHBLNSOC-WMYFGKAISA-N	COc1cc(ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2OCOc2c1	Simplexoside	518.511	InChI=1S/C26H30O11/c1-31-18-6-12(3-5-17(18)36-26-23(30)22(29)21(28)20(8-27)37-26)24-14-9-33-25(15(14)10-32-24)13-2-4-16-19(7-13)35-11-34-16/h2-7,14-15,20-30H,8-11H2,1H3/t14-,15-,20+,21+,22-,23+,24+,25+,26+/m0/s1				cas	74061-78-2;	;kegg	C10885;	;knapsack	C00002628;	;formula	C26H30O11
chebi:108746				1-(4-fluorophenyl)-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		VBGZKSFWINXWAF-BVFVYWQFSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	535.611	InChI=1S/C29H34FN5O4/c1-19-15-35(20(2)18-36)28(37)24-5-4-6-25(33-29(38)32-23-9-7-22(30)8-10-23)27(24)39-26(19)17-34(3)16-21-11-13-31-14-12-21/h4-14,19-20,26,36H,15-18H2,1-3H3,(H2,32,33,38)/t19-,20+,26-/m1/s1	C29H34FN5O4				lincs	LSM-20145;	;formula	C29H34FN5O4
chebi:122906				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		441.478	COCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CN=CC=C4	C23H27N3O6	InChI=1S/C23H27N3O6/c1-30-8-7-25-21(28)11-16-10-18-17-9-15(26-23(29)14-3-2-6-24-12-14)4-5-19(17)32-22(18)20(13-27)31-16/h2-6,9,12,16,18,20,22,27H,7-8,10-11,13H2,1H3,(H,25,28)(H,26,29)/t16-,18-,20-,22+/m0/s1	IZHKYGZZVSGRFT-JXYHXMIBSA-N				lincs	LSM-34349;	;formula	C23H27N3O6
chebi:67029				N-eicosanoyl-4-hydroxysphinganine		N-eicosanoylphytosphingosine	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	612.02230	N-eicosanoylphytoceramide	N-icosanoylphytoceramide	InChI=1S/C38H77NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h35-36,38,40-41,43H,3-34H2,1-2H3,(H,39,42)/t35-,36+,38-/m0/s1	C38H77NO4	N-(eicosanoyl)-4-hydroxysphinganine	Cer(t18:0/20:0)	N-icosanoyl-4-hydroxysphinganine	N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]eicosanamide	N-icosanoylphytosphingosine	PHC-B 18:0/20:0	N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]icosanamide	HFJJUTILDZFUOE-BEAALGTASA-N	N-(eicosanoyl)-phytoceramide	N-(eicosanoyl)-4R-hydroxysphinganine		chebi:31998		formula	C38H77NO4;	;lipid_maps_instance	LMSP02030007
chebi:24990				kynurenamines		kynurenamines		chebi:76224		formula	
chebi:792				17beta-estradiol 3-sulfate 17-(beta-D-glucosiduronic acid)		C24H31O11S	VRMSCBRLZUCJBX-QXYWQCSFSA-N	C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(O)(=O)=O)ccc34)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(35-36(30,31)32)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-20(27)18(25)19(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1	528.571	17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide)	Estradiol 17beta-glucuronide 3-sulfate		chebi:16158	chebi:26763		kegg	C11289;	;formula	C24H31O11S
chebi:103847				2-(3-imino-1H-isoindol-2-yl)-1-(4-methoxyphenyl)ethanone		C17H16N2O2	YTADBJFSUZDANR-UHFFFAOYSA-N	InChI=1S/C17H16N2O2/c1-21-14-8-6-12(7-9-14)16(20)11-19-10-13-4-2-3-5-15(13)17(19)18/h2-9,18H,10-11H2,1H3	COC1=CC=C(C=C1)C(=O)CN2CC3=CC=CC=C3C2=N	280.322		chebi:76224		lincs	LSM-15197;	;formula	C17H16N2O2
chebi:129766				N-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h13-18,20,25-28,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27-,33+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4CCCCC4	608.813	C35H52N4O5	PRNQDRDIWPOXBY-CLFOAKAGSA-N		chebi:24995		lincs	LSM-41317;	;formula	C35H52N4O5
chebi:81080				Kanokonol		CC(C)[C@@H]1CC[C@]2(CO)CCCC(=O)[C@]2(C)C1	SJKFIHGLULSUCA-SNPRPXQTSA-N	238.36570	C15H26O2	InChI=1S/C15H26O2/c1-11(2)12-6-8-15(10-16)7-4-5-13(17)14(15,3)9-12/h11-12,16H,4-10H2,1-3H3/t12-,14+,15+/m1/s1				kegg	C17427;	;formula	C15H26O2
chebi:108507				N-[(2,3-dichlorophenyl)methylideneamino]-5-methyl-3-isoxazolecarboxamide		298.125	CC1=CC(=NO1)C(=O)NN=CC2=C(C(=CC=C2)Cl)Cl	InChI=1S/C12H9Cl2N3O2/c1-7-5-10(17-19-7)12(18)16-15-6-8-3-2-4-9(13)11(8)14/h2-6H,1H3,(H,16,18)	C12H9Cl2N3O2	BKMNQBJIZQQZOH-UHFFFAOYSA-N		chebi:23697		lincs	LSM-19883;	;formula	C12H9Cl2N3O2
chebi:76332				26-oxohexacosanoic acid		omega-oxocerotic acid	26-oxocerotic acid	omega-ketohexacosanoic acid	26-ketohexacosanoic acid	UWQBXHRRMZPENW-UHFFFAOYSA-N	InChI=1S/C26H50O3/c27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(28)29/h25H,1-24H2,(H,28,29)	410.67340	26-oxohexacosanoic acid	C26H50O3	OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC=O	26-ketocerotic acid	omega-oxohexacosanoic acid	omega-ketocerotic acid		chebi:27283	chebi:26643	chebi:76328		formula	C26H50O3
chebi:76078				2-palmitoyl-sn-glycero-3-phosphocholine		2-palmitoyllysophosphatidylcholine	C24H50NO7P	PC(0:0/16:0)	495.63010	CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1	2-hexadecanoyl-sn-glycero-3-phosphocholine	(2R)-2-(hexadecanoyloxy)-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate	(2R)-3-hydroxy-2-(palmitoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	NEGQHKSYEYVFTD-HSZRJFAPSA-N		chebi:91297		reaxys	9528323;	;hmdb	HMDB61702;	;pmid	22608409;	;formula	C24H50NO7P;	;lipid_maps_instance	LMGP01050074
chebi:99320				1-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]-3-[4-(trifluoromethyl)phenyl]urea		ZOURSNKVQGBTHH-OKZBNKHCSA-N	457.448	C20H26F3N5O4	InChI=1S/C20H26F3N5O4/c1-31-12-15-10-28(27-26-15)9-8-16-6-7-17(18(11-29)32-16)25-19(30)24-14-4-2-13(3-5-14)20(21,22)23/h2-5,10,16-18,29H,6-9,11-12H2,1H3,(H2,24,25,30)/t16-,17-,18+/m0/s1	COCC1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F				lincs	LSM-10699;	;formula	C20H26F3N5O4
chebi:68575				indacaterol		CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12	5-(2-(5,6-Diethylindan-2-ylamino)-1-hydroxyethyl)-8-hydroxy-1H-quinolin-2-one	5-{(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl}-8-hydroxyquinolin-2(1H)-one	QAB-149	InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1	C24H28N2O3	QZZUEBNBZAPZLX-QFIPXVFZSA-N	QAB 149	indacaterol	QAB149	392.49070		chebi:35681		wikipedia	Indacaterol;	;kegg	D09318;	;hmdb	HMDB15608;	;formula	C24H28N2O3;	;drugbank	DB05039;	;cas	312753-06-3;	;patent	WO2006128675	WO2010114472	WO2005123684;	;pmid	22726538	22419862	22356291	22452977	22499359	22471750	22544891	22578206	22079756	22682643	22119310	22648561	21883146	22611179	22573707	22848154	22735463	22932315	21740451	22122202	22583463	22383666	22732017	22035851	22483398;	;reaxys	10392427
chebi:70237				Argutin F		C34H48O10	HXZWRWDSAJYAQI-NLYZPZRZSA-N	616.73890	[H][C@@]12C[C@@H](OC(=O)\\C=C/C=C/CCCCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)C[C@@H](C)[C@@]2(C)C[C@H](OO)C(=C)C=C)OC(C)=O	(2R,5S,6S,8R,9R,10S,12S,18R,19S)-18,19-diacetoxy-18,19-epoxy-2-[(2'Z,4'E)-decadienoyloxy]6-hydroxy-12-hydroperoxycleroda-3,13(16),14-triene	InChI=1S/C34H48O10/c1-8-10-11-12-13-14-15-16-30(38)42-25-18-26-31(40-23(5)35)43-32(41-24(6)36)34(26)28(19-25)33(7,22(4)17-29(34)37)20-27(44-39)21(3)9-2/h9,13-16,18,22,25,27-29,31-32,37,39H,2-3,8,10-12,17,19-20H2,1,4-7H3/b14-13+,16-15-/t22-,25+,27+,28+,29+,31+,32-,33-,34-/m1/s1				pmid	21067210;	;formula	C34H48O10
chebi:109860				1-[[(4R,5S)-8-(2-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		C25H34FN3O5S	CCCNC(=O)N(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=CC=C3F)[C@@H](C)CO)C	InChI=1S/C25H34FN3O5S/c1-5-12-27-25(31)28(4)15-23-17(2)14-29(18(3)16-30)35(32,33)24-11-10-19(13-22(24)34-23)20-8-6-7-9-21(20)26/h6-11,13,17-18,23,30H,5,12,14-16H2,1-4H3,(H,27,31)/t17-,18+,23-/m1/s1	507.620	YZGVRROAGSWMNC-IEGUWTFLSA-N				lincs	LSM-21288;	;formula	C25H34FN3O5S
chebi:84109				O-heptenoylcarnitine		C14H25NO4	271.35260	O-heptenoylcarnitines		chebi:17387		formula	C14H25NO4
chebi:112370				2-[[[[[5-[(4-chloro-1-pyrazolyl)methyl]-2-furanyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester		CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=S)NC(=O)C3=CC=C(O3)CN4C=C(C=N4)Cl	InChI=1S/C22H23ClN4O4S2/c1-3-30-21(29)18-15-6-4-12(2)8-17(15)33-20(18)26-22(32)25-19(28)16-7-5-14(31-16)11-27-10-13(23)9-24-27/h5,7,9-10,12H,3-4,6,8,11H2,1-2H3,(H2,25,26,28,32)	UBMMPWIYJFDHNY-UHFFFAOYSA-N	507.028	C22H23ClN4O4S2		chebi:48436		lincs	LSM-23782;	;formula	C22H23ClN4O4S2
chebi:52074				EVOblue-30 dye		447.50500	3-[{3-[(2-carboxyethyl)(methyl)iminio]-3H-phenoxazin-7-yl}(ethyl)amino]propane-1-sulfonate	C21H25N3O6S	CCN(CCCS([O-])(=O)=O)c1ccc2nc3ccc(cc3oc2c1)=[N+](C)CCC(O)=O	RCTKCVWZEGPPCK-UHFFFAOYSA-N	InChI=1S/C21H25N3O6S/c1-3-24(10-4-12-31(27,28)29)16-6-8-18-20(14-16)30-19-13-15(5-7-17(19)22-18)23(2)11-9-21(25)26/h5-8,13-14H,3-4,9-12H2,1-2H3,(H-,25,26,27,28,29)				formula	C21H25N3O6S
chebi:106170				N-[[(4R,5R)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		594.653	InChI=1S/C31H31FN2O7S/c1-20-16-34(21(2)18-35)42(37,38)30-13-9-22(8-10-23-6-4-5-7-25(23)32)14-28(30)41-29(20)17-33(3)31(36)24-11-12-26-27(15-24)40-19-39-26/h4-7,9,11-15,20-21,29,35H,16-19H2,1-3H3/t20-,21+,29+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@@H](C)CO	JDSMWWFCTGPOGF-CGQTXMLISA-N	C31H31FN2O7S				lincs	LSM-17531;	;formula	C31H31FN2O7S
chebi:127342				atomoxetine		(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine	(-)-Tomoxetine	CNCC[C@@H](Oc1ccccc1C)c1ccccc1	255.35470	tomoxetine	Tomoxetina	VHGCDTVCOLNTBX-QGZVFWFLSA-N	InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1	atomoxetine	Tomoxetinum	C17H21NO		chebi:35618		wikipedia	Atomoxetine;	;cas	83015-26-3;	;lincs	LSM-2452;	;kegg	D07473;	;hmdb	HMDB14434;	;formula	C17H21NO;	;beilstein	4318684;	;drugbank	DB00289;	;reaxys	4318684;	;pmid	15338851	23048018
chebi:2699				Anagyrine		FQEQMASDZFXSJI-WXRRBKDZSA-N	244.333	C15H20N2O	O=c1cccc2[C@H]3C[C@H](Cn12)[C@H]1CCCCN1C3	Anagyrine	InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11?,12?,13-/m1/s1				cas	486-89-5;	;kegg	C10750;	;knapsack	C00002207;	;formula	C15H20N2O
chebi:123101				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		C23H28N2O7S	476.545	InChI=1S/C23H28N2O7S/c1-30-19-6-4-3-5-14(19)12-24-22(27)11-16-10-18-17-9-15(25-33(2,28)29)7-8-20(17)32-23(18)21(13-26)31-16/h3-9,16,18,21,23,25-26H,10-13H2,1-2H3,(H,24,27)/t16-,18-,21+,23+/m1/s1	COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C	SVPAUNQWUYQQNC-XKAWVMRWSA-N		chebi:35358		lincs	LSM-34544;	;formula	C23H28N2O7S
chebi:128222				(1S)-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-methoxy-2-(1-oxopropyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		495.572	InChI=1S/C26H33N5O5/c1-5-21(33)31-14-26(8-10-30(11-9-26)25(34)28-23-15(2)29-36-16(23)3)22-18-7-6-17(35-4)12-19(18)27-24(22)20(31)13-32/h6-7,12,20,27,32H,5,8-11,13-14H2,1-4H3,(H,28,34)/t20-/m1/s1	CCC(=O)N1CC2(CCN(CC2)C(=O)NC3=C(ON=C3C)C)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC	C26H33N5O5	VMAIHIRLRJTNCQ-HXUWFJFHSA-N				lincs	LSM-39777;	;formula	C26H33N5O5
chebi:91316				(S)-methylsuccinic acid		C5H8O4	InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m0/s1	132.115	OC(=O)[C@H](CC(O)=O)C	(S)-2-methylbutanedioic acid	WXUAQHNMJWJLTG-VKHMYHEASA-N	(2S)-2-methylbutanedioic acid		chebi:91315		reaxys	1722948;	;formula	C5H8O4
chebi:121388				N-(3-hydroxyphenyl)-3-pyrazolo[1,5-a]pyrimidinecarboxamide		254.245	C13H10N4O2	InChI=1S/C13H10N4O2/c18-10-4-1-3-9(7-10)16-13(19)11-8-15-17-6-2-5-14-12(11)17/h1-8,18H,(H,16,19)	C1=CC(=CC(=C1)O)NC(=O)C2=C3N=CC=CN3N=C2	ITQMZHAYNOWPSU-UHFFFAOYSA-N				lincs	LSM-32831;	;formula	C13H10N4O2
chebi:37374				(S)-3-hydroxytetradecanoic acid		(3S)-3-hydroxytetradecanoic acid	ATRNZOYKSNPPBF-ZDUSSCGKSA-N	CCCCCCCCCCC[C@H](O)CC(O)=O	InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m0/s1	3S-hydroxy-tetradecanoic acid	(S)-3-hydroxymyristic acid	244.37030	C14:0 3-OH	C14H28O3	C14:0 3(S)-OH		chebi:24654	chebi:35969		beilstein	4667647;	;formula	C14H28O3;	;lipid_maps_instance	LMFA01050323
chebi:67108				1-deoxymethylsphinganine(1+)		1-deoxymethyl-sphinganine	272.48970	InChI=1S/C17H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18/h17,19H,2-16,18H2,1H3/p+1/t17-/m1/s1	UGVBFHUWZNNKIK-QGZVFWFLSA-O	(2R)-2-hydroxyheptadecan-1-aminium	m17:0	C17H38NO	CCCCCCCCCCCCCCC[C@@H](O)C[NH3+]				pmid	21942574	20097765	19095642;	;formula	C17H38NO
chebi:114376				1-(1,3-benzodioxol-5-ylmethylthio)-[1,2,4]triazolo[4,3-a]quinoline		C18H13N3O2S	InChI=1S/C18H13N3O2S/c1-2-4-14-13(3-1)6-8-17-19-20-18(21(14)17)24-10-12-5-7-15-16(9-12)23-11-22-15/h1-9H,10-11H2	QZQACWNROHCLSE-UHFFFAOYSA-N	335.381	C1OC2=C(O1)C=C(C=C2)CSC3=NN=C4N3C5=CC=CC=C5C=C4				lincs	LSM-25836;	;formula	C18H13N3O2S
chebi:37192				lead hexafluorosilicate		[PbF6Si]	[Pb++].F[Si--](F)(F)(F)(F)F	349.30000	InChI=1S/F6Si.Pb/c1-7(2,3,4,5)6;/q-2;+2	lead silicon fluoride	lead(II) hexafluoridosilicate(IV)	lead(II) fluorosilicate	lead fluorosilicate	Pb[SiF6]	lead(2+) hexafluoridosilicate(2-)	AIEQFQFGMBAKSG-UHFFFAOYSA-N	lead(2+) hexafluorosilicate	F6PbSi	lead hexafluorosilicate	lead(2+) hexafluorosilicate(2-)				cas	25808-74-6;	;gmelin	170292;	;formula	F6PbSi;	;molbase	1120
chebi:75537				3-myristoyl-sn-glycerol		(-)(R)-glycerol-1-myristate	sn-3-tetradecanoylmonoglyceride	C17H34O4	3-tetradecanoyl-sn-glycerol	302.44950	DCBSHORRWZKAKO-MRXNPFEDSA-N	(2R)-2,3-dihydroxypropyl tetradecanoate	InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3/t16-/m1/s1	MG (0:0/0:0/14:0)	CCCCCCCCCCCCCC(=O)OC[C@H](O)CO		chebi:75562	chebi:64760		reaxys	1727503;	;formula	C17H34O4
chebi:96403				3-cyclohexyl-1-[[(2R,3S)-8-[2-(3-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		InChI=1S/C30H37FN4O4/c1-20-17-35(21(2)19-36)29(37)26-15-23(13-12-22-8-7-9-24(31)14-22)16-32-28(26)39-27(20)18-34(3)30(38)33-25-10-5-4-6-11-25/h7-9,14-16,20-21,25,27,36H,4-6,10-11,17-19H2,1-3H3,(H,33,38)/t20-,21+,27-/m0/s1	536.639	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC(=CC=C3)F)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	QTWXHTQUMWQINH-ISCCLHIJSA-N	C30H37FN4O4				lincs	LSM-7782;	;formula	C30H37FN4O4
chebi:58261				methyl sulfate(1-)		InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)/p-1	COS([O-])(=O)=O	methyl sulfate	CH3O4S	JZMJDSHXVKJFKW-UHFFFAOYSA-M	methyl sulfate anion	111.09700		chebi:58958		metacyc	CPD-545;	;formula	CH3O4S;	;reaxys	1857250
chebi:25892				pentanone		pentanones		chebi:17087		
chebi:109790				2-[[2-(3-methoxyphenoxy)-1-oxoethyl]amino]benzamide		COC1=CC(=CC=C1)OCC(=O)NC2=CC=CC=C2C(=O)N	300.310	InChI=1S/C16H16N2O4/c1-21-11-5-4-6-12(9-11)22-10-15(19)18-14-8-3-2-7-13(14)16(17)20/h2-9H,10H2,1H3,(H2,17,20)(H,18,19)	AGCXEVKTJDFEIW-UHFFFAOYSA-N	C16H16N2O4		chebi:48470		lincs	LSM-21218;	;formula	C16H16N2O4
chebi:44177		chebi:30974	chebi:44173		isocyanomethane		InChI=1S/C2H3N/c1-3-2/h1H3	ZRKSVHFXTRFQFL-UHFFFAOYSA-N	methylisonitrile	CNMe	41.05196	MeNC	CH3-NC	C[N+]#[C-]	isocyanomethane	methyl isonitrile	methyl isocyanide	C2H3N	METHYL ISOCYANIDE				cas	593-75-9;	;beilstein	1848353;	;pdbechem	MNC;	;gmelin	850;	;formula	C2H3N	41.05196
chebi:109313				1-[2-(trifluoromethyl)phenyl]sulfonyl-4-piperidinecarboxylic acid [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] ester		C22H22F4N2O5S	502.481	IDFOBVTYXQNKLI-UHFFFAOYSA-N	InChI=1S/C22H22F4N2O5S/c23-17-7-5-15(6-8-17)13-27-20(29)14-33-21(30)16-9-11-28(12-10-16)34(31,32)19-4-2-1-3-18(19)22(24,25)26/h1-8,16H,9-14H2,(H,27,29)	C1CN(CCC1C(=O)OCC(=O)NCC2=CC=C(C=C2)F)S(=O)(=O)C3=CC=CC=C3C(F)(F)F		chebi:35358		lincs	LSM-20711;	;formula	C22H22F4N2O5S
chebi:99762				1-[(5S,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		BVCIWUWSCCLIPT-OBWXTZQISA-N	InChI=1S/C27H39N5O5/c1-16-12-32(13-20-7-8-20)17(2)15-36-23-11-21(28-27(34)29-25-18(3)30-37-19(25)4)9-10-22(23)26(33)31(5)14-24(16)35-6/h9-11,16-17,20,24H,7-8,12-15H2,1-6H3,(H2,28,29,34)/t16-,17+,24+/m0/s1	C27H39N5O5	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)CC4CC4	513.630		chebi:24995		lincs	LSM-11141;	;formula	C27H39N5O5
chebi:19075				1-nitro-1,3,5-triazinane-2,4-diol		164.12018	OC1NCN(C(O)N1)[N+]([O-])=O	C3H8N4O4	InChI=1S/C3H8N4O4/c8-2-4-1-6(7(10)11)3(9)5-2/h2-5,8-9H,1H2	JMWWDTMNMNLJEV-UHFFFAOYSA-N	1-nitro-1,3,5-triazinane-2,4-diol				um-bbd_compid	c0795;	;formula	C3H8N4O4
chebi:77914				3-methylbut-1-ene		3-Methylbutene-1	C5H10	InChI=1S/C5H10/c1-4-5(2)3/h4-5H,1H2,2-3H3	YHQXBTXEYZIYOV-UHFFFAOYSA-N	CC(C)C=C	Vinylisopropyl	alpha-isoamylene	3-Methyl-1-butene	3-methylbut-1-ene	(CH3)2CHCH=CH2	alpha-Isoamylene	70.13290	2-Methyl-3-butene	Isopropylethylene	Isopentene		chebi:32878		cas	563-45-1;	;patent	WO2010136295	WO2010136297;	;reaxys	505980;	;formula	C5H10;	;pmid	24511538
chebi:121490				[3-(2-furanyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3-pyridinyl)methanone		C17H13N5O2S	InChI=1S/C17H13N5O2S/c23-16(12-4-1-7-18-10-12)22-17(19-11-13-5-3-9-25-13)20-15(21-22)14-6-2-8-24-14/h1-10H,11H2,(H,19,20,21)	351.384	TXWBMUBXCIYFDD-UHFFFAOYSA-N	C1=CC(=CN=C1)C(=O)N2C(=NC(=N2)C3=CC=CO3)NCC4=CC=CS4		chebi:26420	chebi:33859		lincs	LSM-32933;	;formula	C17H13N5O2S
chebi:55490				cefmenoxime		InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1	(6R,7R)-7-((Z)-2-(2-Amino-4-thiazolyl)-2-methoxyiminoacetamido)-3-((1-methyl-1H-5-tetraazolylthio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure	C16H17N9O5S3	cefmenoximum	cefmenoxime	cefmenoxima	511.55800	HJJDBAOLQAWBMH-YCRCPZNHSA-N	(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (IUPAC)	[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O	7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid		chebi:23066		wikipedia	Cefmenoxime;	;beilstein	5787828;	;kegg	D01739;	;formula	C16H17N9O5S3;	;drugbank	DB00267;	;cas	65085-01-0;	;patent	CN101816660	DE2713272	US4476122;	;pmid	6287933	7816419	8193431	6301776	6305265	6307136	6097123	1384868	6269488;	;reaxys	5787828
chebi:92998				2-[(2,6-dichlorophenyl)methylideneamino]guanidine		C1=CC(=C(C(=C1)Cl)C=NN=C(N)N)Cl	WDZVGELJXXEGPV-UHFFFAOYSA-N	C8H8Cl2N4	231.082	InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)		chebi:23697		lincs	LSM-3266;	;formula	C8H8Cl2N4
chebi:55330				16-feruloyloxypalmitic acid		16-Feruloyloxypalmitic acid	448.59220	C26H40O6	COc1cc(\\C=C\\C(=O)OCCCCCCCCCCCCCCCC(O)=O)ccc1O	InChI=1S/C26H40O6/c1-31-24-21-22(16-18-23(24)27)17-19-26(30)32-20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-25(28)29/h16-19,21,27H,2-15,20H2,1H3,(H,28,29)/b19-17+	DCZDUZNVOVFUCD-HTXNQAPBSA-N	16-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}hexadecanoic acid		chebi:25384		beilstein	6824517	5630504;	;kegg	C18217;	;formula	C26H40O6
chebi:34052				1,2-dimethylnaphthalene		1,2-Dimethylnaphthalene	156.22368	QNLZIZAQLLYXTC-UHFFFAOYSA-N	Cc1ccc2ccccc2c1C	1,2-dimethylnaphthalene	1,2-DMN	InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3	C12H12				beilstein	2039376;	;kegg	C14329;	;formula	C12H12;	;cas	573-98-8;	;patent	EP1852409;	;pmid	19147262	10028198;	;reaxys	2039376
chebi:58220				N-adenylyl-L-phenylalanate(2-)		5'-O-({[(1S)-1-carboxylato-2-phenylethyl]amino}phosphinato)adenosine	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)N[C@@H](Cc2ccccc2)C([O-])=O)[C@@H](O)[C@H]1O	N-adenylyl-L-phenylalanine	N-adenylyl-L-phenylalanate	N-adenylyl-L-phenylalanate(2-)	InChI=1S/C19H23N6O8P/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(27)14(26)12(33-18)7-32-34(30,31)24-11(19(28)29)6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,26-27H,6-7H2,(H,28,29)(H2,20,21,22)(H2,24,30,31)/p-2/t11-,12+,14+,15+,18+/m0/s1	OXCQKAQOLIIWJO-URQYDQELSA-L	492.37920	C19H21N6O8P		chebi:33558		formula	C19H21N6O8P
chebi:121514				4-ethoxy-N-(3-quinolinyl)benzenesulfonamide		XQTBSEYJZANZKI-UHFFFAOYSA-N	InChI=1S/C17H16N2O3S/c1-2-22-15-7-9-16(10-8-15)23(20,21)19-14-11-13-5-3-4-6-17(13)18-12-14/h3-12,19H,2H2,1H3	C17H16N2O3S	328.387	CCOC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=CC=CC=C3N=C2				lincs	LSM-32957;	;formula	C17H16N2O3S
chebi:81387				2-Pyridinemethanamine		InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2	NCc1ccccn1	108.14110	C6H8N2	WOXFMYVTSLAQMO-UHFFFAOYSA-N				cas	3731-51-9;	;pdbechem	APY;	;kegg	C17926;	;formula	C6H8N2
chebi:58751				2-deoxy-L-arabinono-1,4-lactone		C5H8O4	(4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-one	YIXDEYPPAGPYDP-DMTCNVIQSA-N	InChI=1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m1/s1	132.11460	(4R,5S)-4-hydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one	OC[C@@H]1OC(=O)C[C@H]1O		chebi:22302		beilstein	81258;	;formula	C5H8O4
chebi:68458				multi-methyl-branched fatty acyl-CoA(4-)		multi-methyl-branched fatty acyl-CoA tetraanion	multi-methyl-branched fatty acyl-coenzyme A tetraanion	multi-methyl-branched acyl-CoA		chebi:77636		
chebi:10285				alpha-Kosin		KPKGKOASFCAMGD-UHFFFAOYSA-N	460.518	alpha-Kosin	COc1c(C)c(O)c(Cc2c(O)c(C)c(OC)c(C(=O)C(C)C)c2O)c(O)c1C(=O)C(C)C	C25H32O8	InChI=1S/C25H32O8/c1-10(2)18(26)16-22(30)14(20(28)12(5)24(16)32-7)9-15-21(29)13(6)25(33-8)17(23(15)31)19(27)11(3)4/h10-11,28-31H,9H2,1-8H3				cas	568-50-3;	;kegg	C10704;	;knapsack	C00002700;	;formula	C25H32O8
chebi:96103				N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C28H33N5O6S	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3OC)O[C@@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@@H](C)CO	567.659	RZEXHRSKTOKTQU-ZYLNGJIFSA-N	InChI=1S/C28H33N5O6S/c1-19-14-33(20(2)17-34)28(35)23-12-21(10-11-22-8-6-7-9-24(22)38-5)13-29-27(23)39-25(19)15-32(4)40(36,37)26-16-31(3)18-30-26/h6-9,12-13,16,18-20,25,34H,14-15,17H2,1-5H3/t19-,20-,25+/m0/s1		chebi:51683		lincs	LSM-7482;	;formula	C28H33N5O6S
chebi:99938				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide		JLFHHDVKVXKGLO-RLBLXZPPSA-N	C25H31ClN2O6S	523.043	InChI=1S/C25H31ClN2O6S/c1-17-6-2-5-9-24(17)35(31,32)28-14-19(29)15-33-16-23-22(28)11-10-20(34-23)12-25(30)27-13-18-7-3-4-8-21(18)26/h2-9,19-20,22-23,29H,10-16H2,1H3,(H,27,30)/t19-,20-,22+,23-/m0/s1	CC1=CC=CC=C1S(=O)(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)NCC4=CC=CC=C4Cl)O		chebi:35358		lincs	LSM-11317;	;formula	C25H31ClN2O6S
chebi:93156				6-nitro-2-phenyl-1,2-benzothiazol-3-one		C13H8N2O3S	272.281	C1=CC=C(C=C1)N2C(=O)C3=C(S2)C=C(C=C3)[N+](=O)[O-]	InChI=1S/C13H8N2O3S/c16-13-11-7-6-10(15(17)18)8-12(11)19-14(13)9-4-2-1-3-5-9/h1-8H	RXRSFFJGDGLJIJ-UHFFFAOYSA-N				lincs	LSM-3471;	;formula	C13H8N2O3S
chebi:38217		chebi:291121		3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid)		congo red	InChI=1S/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)	3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid)	Nc1c(cc(c2ccccc12)S(O)(=O)=O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1cc(c2ccccc2c1N)S(O)(=O)=O	652.70180	C32H24N6O6S2	HFHIDKQMGIGARX-UHFFFAOYSA-N		chebi:36336		beilstein	741249;	;gmelin	287844;	;formula	C32H24N6O6S2
chebi:47028				UDP-beta-L-threo-pentopyranos-4-ulose		UDP-L-Ara4O	534.26000	InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t6-,8+,9-,10-,11-,12-,13-/m1/s1	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	uridine 5'-(beta-L-threo-pentapyranosyl-4''-ulose diphosphate)	URJZIQLTPCJVMW-QNSCKLTRSA-N	C14H20N2O16P2	Uridine 5'-diphospho-beta-(L-threo-pentapyranosyl-4''-ulose)	UDP-4''-ketopentose	UDP-beta-L-threo-pentapyranos-4-ulose	uridine 5'-[3-(beta-L-threo-pentopyranosyl-4-ulose) dihydrogen diphosphate]		chebi:17297		kegg	C16155;	;formula	C14H20N2O16P2
chebi:76340				trans-2-dodecenedioyl-CoA(5-)		InChI=1S/C33H54N7O19P3S/c1-33(2,28(46)31(47)36-14-13-22(41)35-15-16-63-24(44)12-10-8-6-4-3-5-7-9-11-23(42)43)18-56-62(53,54)59-61(51,52)55-17-21-27(58-60(48,49)50)26(45)32(57-21)40-20-39-25-29(34)37-19-38-30(25)40/h10,12,19-21,26-28,32,45-46H,3-9,11,13-18H2,1-2H3,(H,35,41)(H,36,47)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-5/b12-10+/t21-,26-,27-,28+,32-/m1/s1	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CCCCCCCCC([O-])=O	C33H49N7O19P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-11-carboxylatoundec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	972.76400	HDHLFIYFSWIQDJ-PZNLSDOMSA-I	(2E)-dodecenedioyl-CoA	trans-2-dodecenedioyl-coenzyme A(5-)				formula	C33H49N7O19P3S
chebi:77541				(10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid		10Z,13Z,16Z,19Z,22Z-octacosapentaenoic acid	414.66360	InChI=1S/C28H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-27H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-,16-15-,19-18-	all-cis-octacosa-10,13,16,19,22-pentaenoic acid	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCC(O)=O	28:5(10Z,13Z,16Z,19Z,22Z)	(10Z,13Z,16Z,19Z,22Z)-octacosa-10,13,16,19,22-pentaenoic acid	VGZLGFZHNWXMPM-WMPRHZDHSA-N	28:5(omega6)	C28H46O2		chebi:78869	chebi:36009		formula	C28H46O2;	;lipid_maps_instance	LMFA01030846
chebi:116654				2-amino-6-ethyl-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile		C20H19N3OS2	InChI=1S/C20H19N3OS2/c1-2-23-11-13(9-14-5-3-7-25-14)19-16(12-23)18(17-6-4-8-26-17)15(10-21)20(22)24-19/h3-9,18H,2,11-12,22H2,1H3	QJAKHWIVXMCRHK-UHFFFAOYSA-N	381.517	CCN1CC(=CC2=CC=CS2)C3=C(C1)C(C(=C(O3)N)C#N)C4=CC=CS4				lincs	LSM-28109;	;formula	C20H19N3OS2
chebi:85647				avilamycin A precursor		1404.23800	InChI=1S/C61H88Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-26,28-34,39-45,47-52,55-57,65-69,72H,15-20H2,1-14H3/t23-,24-,25-,26-,28-,29-,30-,31-,32+,33+,34+,39-,40-,41-,42-,43+,44-,45-,47-,48+,49-,50-,51-,52-,55+,56+,57+,58-,59?,60+,61-/m1/s1	XIRGHRXBGGPPKY-RAYFNNEQSA-N	(2R,3S,4R,6S)-6-{[(3aR,4R,4'R,5'S,6S,6'R,7aR)-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5S,6S)-6-({(2R,3aS,3a'R,6S,6'R,7R,7'S,7aR,7a'R)-7'-acetyl-7'-hydroxy-6'-methyl-7-[(2-methylpropanoyl)oxy]octahydro-2'H,4H-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-6-yl}oxy)-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy}-4'-hydroxy-4,6',7a-trimethyltetrahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-oxan]-5'-yl]oxy}-4-hydroxy-2-methyloxan-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate	COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2OC(=O)C(C)C)O[C@H](C)[C@](O)([C@@H]2OCO[C@@H]42)C(C)=O)[C@@H](OC)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@H]2C[C@@]3(C)OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@@H]3[C@@H](C)O2)[C@H]1O	C61H88Cl2O32		chebi:36054	chebi:23697	chebi:71989		pmid	16537546;	;formula	C61H88Cl2O32
chebi:29601				gibberellin A53 aldehyde		C20H28O4	DHEPJQQWDJWPJY-XQIDNCIUSA-N	(1S,2S,3S,4R,8S,9S,12S)-2-formyl-12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-4-carboxylic acid	Gibberellin A53 aldehyde	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O	332.43392	10beta-formyl-7-hydroxy-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha-carboxylic acid	InChI=1S/C20H28O4/c1-12-9-19-11-20(12,24)8-5-14(19)17(2)6-4-7-18(3,16(22)23)15(17)13(19)10-21/h10,13-15,24H,1,4-9,11H2,2-3H3,(H,22,23)/t13-,14-,15-,17-,18+,19+,20-/m0/s1		chebi:20859	chebi:38305		cas	85344-33-8;	;kegg	C11905;	;formula	C20H28O4;	;lipid_maps_instance	LMPR0104170029;	;beilstein	5121643;	;reaxys	5121643
chebi:130327				1-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		568.687	DDZZKLXHTCIGTN-DVHCVUMVSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	InChI=1S/C29H36N4O6S/c1-19-16-33(20(2)18-34)28(35)15-22-14-23(12-13-26(22)39-27(19)17-32(3)40(4,37)38)30-29(36)31-25-11-7-9-21-8-5-6-10-24(21)25/h5-14,19-20,27,34H,15-18H2,1-4H3,(H2,30,31,36)/t19-,20-,27+/m1/s1	C29H36N4O6S				lincs	LSM-41876;	;formula	C29H36N4O6S
chebi:89136				PI(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z))		Phosphatidylinositol(20:3n9/20:3n6)	PI(20:3w9/20:3w6)	RGZYFATUHIIIGY-XGURFRGNSA-N	1-Meadoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoinositol	[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	1-Meadoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoinositol	PI(20:3n9/20:3n6)	PI(40:6)	PIno(20:3w9/20:3w6)	911.151	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,23-26,29,31,41,44-49,52-56H,3-11,13,15-16,21-22,27-28,30,32-40H2,1-2H3,(H,57,58)/b14-12-,19-17-,20-18-,25-23-,26-24-,31-29-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	Phosphatidylinositol(40:6)	1-(5Z,8Z,11Z-Eicosatrienoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PI(20:3/20:3)	Phosphatidylinositol(20:3w9/20:3w6)	C49H83O13P	PIno(20:3/20:3)	PIno(20:3n9/20:3n6)	Phosphatidylinositol(20:3/20:3)	PIno(40:6)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09885;	;metacyc	Phosphatidylinositols;	;formula	C49H83O13P;	;pmid	20671299
chebi:103585				1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C27H46N4O5	YWYDVFGOYOJBGO-FBROZUCGSA-N	506.679	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C	InChI=1S/C27H46N4O5/c1-18(2)28-27(34)29-22-11-12-24-23(14-22)26(33)31(20(4)17-32)15-19(3)25(16-30(6)7)35-13-9-8-10-21(5)36-24/h11-12,14,18-21,25,32H,8-10,13,15-17H2,1-7H3,(H2,28,29,34)/t19-,20+,21-,25-/m1/s1		chebi:24995		lincs	LSM-14929;	;formula	C27H46N4O5
chebi:101072				2-[(2R,4aS,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		458.529	InChI=1S/C23H26N2O6S/c1-25-18-7-6-15(11-22(27)29-2)31-20(18)13-30-19-8-5-14(10-17(19)23(25)28)24-21(26)12-16-4-3-9-32-16/h3-5,8-10,15,18,20H,6-7,11-13H2,1-2H3,(H,24,26)/t15-,18+,20+/m1/s1	C23H26N2O6S	VIAXYKVUXVILCJ-BPAFIMBUSA-N	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)OC				lincs	LSM-12444;	;formula	C23H26N2O6S
chebi:127257				1-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)CC4CCCCC4	C37H56N4O6	652.865	InChI=1S/C37H56N4O6/c1-26-22-41(27(2)25-42)36(43)33-21-31(39-37(44)38-30-14-17-32(45-5)18-15-30)16-19-34(33)47-28(3)11-9-10-20-46-35(26)24-40(4)23-29-12-7-6-8-13-29/h14-19,21,26-29,35,42H,6-13,20,22-25H2,1-5H3,(H2,38,39,44)/t26-,27-,28+,35-/m1/s1	BACUFSHCHJQBQC-RIKJNLPISA-N		chebi:24995		lincs	LSM-38817;	;formula	C37H56N4O6
chebi:107049				N-tert-butyl-N-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-dihydro-2H-quinolin-1-yl)propanamide		CC(C)(C)NC(=O)CN(C(=O)CCN1CCCC2=CC=CC=C21)C(C)(C)C	VDWGQYMBLKWTQX-UHFFFAOYSA-N	C22H35N3O2	InChI=1S/C22H35N3O2/c1-21(2,3)23-19(26)16-25(22(4,5)6)20(27)13-15-24-14-9-11-17-10-7-8-12-18(17)24/h7-8,10,12H,9,11,13-16H2,1-6H3,(H,23,26)	373.533		chebi:16670		lincs	LSM-18403;	;formula	C22H35N3O2
chebi:3340				Cammaconine		C23H37NO5	WCEASIFXIDFWHE-JPAZAREGSA-N	CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14	Cammaconine	Columbiananine	407.544	InChI=1S/C23H37NO5/c1-4-24-10-21(11-25)6-5-17(29-3)23-13-7-12-15(28-2)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17+,18-,19+,20?,21+,22+,23-/m1/s1				cas	32152-70-8;	;kegg	C08666;	;knapsack	C00001622;	;formula	C23H37NO5
chebi:79848				5alpha-Androstane-3beta,17beta-diol diacetate		C23H36O4	376.52950	3beta,17beta-Diacetoxy-5alpha-androstane	InChI=1S/C23H36O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h16-21H,5-13H2,1-4H3/t16-,17-,18-,19-,20-,21-,22-,23-/m0/s1	CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O	BQIBBYLXJDSLIR-FTQGCKHGSA-N				kegg	C15346;	;formula	C23H36O4
chebi:105755				2-[[[2-methyl-1-(phenylmethyl)-5-benzimidazolyl]amino]methyl]phenol		CC1=NC2=C(N1CC3=CC=CC=C3)C=CC(=C2)NCC4=CC=CC=C4O	343.422	InChI=1S/C22H21N3O/c1-16-24-20-13-19(23-14-18-9-5-6-10-22(18)26)11-12-21(20)25(16)15-17-7-3-2-4-8-17/h2-13,23,26H,14-15H2,1H3	C22H21N3O	DNRQRIUQDVKUPF-UHFFFAOYSA-N				lincs	LSM-17117;	;formula	C22H21N3O
chebi:82467		chebi:87630		Evans blue		960.80500	4,4'-Bis(1-amino-8-hydroxy-2,4-disulfo-7-naphthylazo)-3,3'-bitolyl, tetrasodium salt	4,4'-Bis(1-amino-8-hydroxy-2,4-disulpho-7-naphthylazo)-3,3'-bitolyl, tetrasodium salt	C.I. Direct Blue 53	InChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4	[Na+].[Na+].[Na+].[Na+].Cc1cc(ccc1N=Nc1ccc2c(cc(c(N)c2c1O)S([O-])(=O)=O)S([O-])(=O)=O)-c1ccc(N=Nc2ccc3c(cc(c(N)c3c2O)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1	azovan blue	C.I. direct blue 53 tetrasodium salt	tetrasodium 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonate)	4,4'-Bis(7-(1-amino-8-hydroxy-2,4-disulpho)naphthylazo)-3,3'-bitolyl, tetrasodium salt	direct blue 53	4,4'-Bis(7-(1-amino-8-hydroxy-2,4-disulfo)naphthylazo)-3,3'-bitolyl, tetrasodium salt	C.I. 23860	ATNOAWAQFYGAOY-UHFFFAOYSA-J	C34H24N6Na4O14S4				wikipedia	Evans_Blue_(dye);	;kegg	C19422;	;formula	960.80500	C34H24N6Na4O14S4;	;cas	314-13-6;	;pmid	25459624	25690543	25502884	25878590	26042623	25890054	25794165	25787737	25550365	25791838	25677639	25534234	25675996	26175578	26066322	26150384	25463029	25754262	25804390	25864799	26251416	25524816	25330860	26003544	25810887;	;reaxys	7110511
chebi:30827				cis-vaccenate(1-)		CCCCCC\\C=C/CCCCCCCCCC([O-])=O	UWHZIFQPPBDJPM-FPLPWBNLSA-M	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1/b8-7-	C18H33O2	(11Z)-octadec-11-enoate	cis-vaccenate	(11Z)-octadecenoate	281.45342		chebi:78049	chebi:50498		beilstein	3669086;	;pmid	4380382;	;formula	C18H33O2;	;reaxys	3669086
chebi:82952				O-glutaroyl-L-carnitine		InChI=1S/C12H21NO6/c1-13(2,3)8-9(7-11(16)17)19-12(18)6-4-5-10(14)15/h9H,4-8H2,1-3H3,(H-,14,15,16,17)/t9-/m1/s1	glutaryl-L-carnitine	glutaroyl carnitine	NXJAXUYOQLTISD-SECBINFHSA-N	glutarylcarnitine	275.29820	(3R)-3-[(4-carboxybutanoyl)oxy]-4-(trimethylammonio)butanoate	C12H21NO6	C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCC(O)=O		chebi:75659		hmdb	HMDB13130;	;pmid	3594917	23104440	24795062;	;formula	C12H21NO6
chebi:91052				phosphatidylcholine 43:6		GPCho(43:6)	PC 43:6	C51H90NO8P	[C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*	876.2360	phosphatidylcholine(43:6)	PC(43:6)		chebi:57643		formula	C51H90NO8P
chebi:8689				Quadrigemine A		CN1CCC2(C1Nc1ccccc21)c1cccc2c1NC1N(C)CCC21C12CCN(C)C1Nc1c2cccc1C12CCN(C)C1Nc1ccccc21	690.923	InChI=1S/C44H50N8/c1-49-23-19-41(27-11-5-7-17-33(27)45-37(41)49)29-13-9-15-31-35(29)47-39-43(31,21-25-51(39)3)44-22-26-52(4)40(44)48-36-30(14-10-16-32(36)44)42-20-24-50(2)38(42)46-34-18-8-6-12-28(34)42/h5-18,37-40,45-48H,19-26H2,1-4H3	XRCKDTICIIHERM-UHFFFAOYSA-N	C44H50N8	Quadrigemine A				cas	69937-02-6;	;kegg	C09234;	;knapsack	C00001760;	;formula	C44H50N8
chebi:63607		chebi:6477		linezolid		linezolid	N-({(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide	Linezolid	InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1	337.34610	C16H20FN3O4	N-(((S)-3-(3-Fluoro-4-morpholinophenyl)-2-oxo-5-oxazolidinyl)methyl)acetamide	CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCOCC2)c(F)c1	TYZROVQLWOKYKF-ZDUSSCGKSA-N		chebi:22160		wikipedia	Linezolid;	;pdbechem	ZLD;	;kegg	C08146	D00947;	;formula	C16H20FN3O4;	;drugbank	DB00601;	;cas	165800-03-3;	;patent	US5688792	WO957271;	;pmid	22064533	22247123	22037854	21740298	22139199	22110086	21899392	22064542	22214776	22134348	21815204	22230331;	;lincs	LSM-5750;	;reaxys	7496939
chebi:100637				2-fluoro-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-10-9-17(27-23(29)18-7-5-6-8-20(18)25)11-19(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16+,22+/m0/s1	ULFQVHHILZHREN-WJONJSRFSA-N	C24H30FN3O4	443.512		chebi:24995		lincs	LSM-12011;	;formula	C24H30FN3O4
chebi:2261				7-Epiloganic acid		376.356	InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8+,9+,10+,11+,12-,13+,15-,16-/m0/s1	C[C@H]1[C@H](O)C[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(O)=O	7-Epiloganic acid	JNNGEAWILNVFFD-DXNVVGTLSA-N	C16H24O10				kegg	C11661;	;formula	C16H24O10
chebi:65605				celasdin B		[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(CO)[C@H](O)C[C@]12C	(4R,4aS,6aS,6bR,8R,8aS,12aS,12bS,14aS,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4a,6b,11,11,12b,14a-heptamethylicosahydropicen-3(2H)-one	InChI=1S/C30H50O3/c1-19-20(32)8-9-21-26(19,4)11-10-22-27(21,5)13-14-28(6)23-16-25(2,3)12-15-30(23,18-31)24(33)17-29(22,28)7/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21+,22-,23-,24+,26+,27-,28-,29+,30+/m0/s1	ZGPGTQGECMDFNI-OJEITCFUSA-N	458.71620	C30H50O3		chebi:15734	chebi:35681	chebi:36130		pmid	9525100	9115698;	;formula	C30H50O3;	;reaxys	7660622
chebi:131915				deoxyviolacein		(3E)-3-[5-(1H-indol-3-yl)-2-oxo-1,2-dihydro-3H-pyrrol-3-ylidene]-1,3-dihydro-2H-indol-2-one	327.337	InChI=1S/C20H13N3O2/c24-19-13(18-12-6-2-4-8-16(12)22-20(18)25)9-17(23-19)14-10-21-15-7-3-1-5-11(14)15/h1-10,21H,(H,22,25)(H,23,24)/b18-13+	OJUJNNKCVPCATE-QGOAFFKASA-N	O=C/1NC=2C(\\C1=C/3\\C=C(NC3=O)C=4C=5C(NC4)=CC=CC5)=CC=CC2	C20H13N3O2	deoxyviolacein		chebi:38459		agr	IND44792024;	;kegg	C21133;	;formula	C20H13N3O2;	;metacyc	CPD-14318;	;patent	WO2010003304;	;reaxys	10779335;	;pmid	22187076	24889673	21779844	23994489	26506462	22391969	25592762
chebi:111370				1-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione		C21H19N3O4	C1COCC2N1C3=CC=CC=C3CC24C(=O)NC(=O)N(C4=O)C5=CC=CC=C5	InChI=1S/C21H19N3O4/c25-18-21(19(26)24(20(27)22-18)15-7-2-1-3-8-15)12-14-6-4-5-9-16(14)23-10-11-28-13-17(21)23/h1-9,17H,10-13H2,(H,22,25,27)	HCBMHQSJBAJGHM-UHFFFAOYSA-N	377.394				lincs	LSM-22826;	;formula	C21H19N3O4
chebi:74854				Thr-Asp		InChI=1S/C8H14N2O6/c1-3(11)6(9)7(14)10-4(8(15)16)2-5(12)13/h3-4,6,11H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16)/t3-,4+,6+/m1/s1	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O	Threoninyl-Aspartate	threonylaspartic acid	TD	C8H14N2O6	IOWJRKAVLALBQB-IWGUZYHVSA-N	L-threonyl-L-aspartic acid	L-Thr-L-Asp	234.20660		chebi:46761		cas	108320-97-4;	;hmdb	HMDB29057;	;formula	C8H14N2O6
chebi:114346				2-(4-methoxyanilino)-7-oxo-N-(2-oxolanylmethyl)-1-benzopyran-3-carboxamide		InChI=1S/C22H22N2O5/c1-27-17-8-5-15(6-9-17)24-22-19(21(26)23-13-18-3-2-10-28-18)11-14-4-7-16(25)12-20(14)29-22/h4-9,11-12,18,24H,2-3,10,13H2,1H3,(H,23,26)	394.421	GKETXHKHJGXDQB-UHFFFAOYSA-N	C22H22N2O5	COC1=CC=C(C=C1)NC2=C(C=C3C=CC(=O)C=C3O2)C(=O)NCC4CCCO4				lincs	LSM-25806;	;formula	C22H22N2O5
chebi:110999				4-(dimethylamino)-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C28H48N4O5/c1-20-18-32(21(2)19-33)28(35)24-16-23(30-27(34)11-9-14-31(5)6)12-13-25(24)37-22(3)10-7-8-15-36-26(20)17-29-4/h12-13,16,20-22,26,29,33H,7-11,14-15,17-19H2,1-6H3,(H,30,34)/t20-,21+,22+,26-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CNC	C28H48N4O5	SBFFLWUBRLNFSF-BOCITWAFSA-N	520.706		chebi:24995		lincs	LSM-22443;	;formula	C28H48N4O5
chebi:80951				Fistularin 2		775.03300	WKUSHGVKGFQCSJ-UHFFFAOYSA-N	COC1=C(Br)C(O)C2(CC(=NO2)C(=O)NCC(O)c2cc(Br)c(OCC3CNC(=O)O3)c(Br)c2)C=C1Br	InChI=1S/C22H21Br4N3O8/c1-34-18-13(25)4-22(19(31)16(18)26)5-14(29-37-22)20(32)27-7-15(30)9-2-11(23)17(12(24)3-9)35-8-10-6-28-21(33)36-10/h2-4,10,15,19,30-31H,5-8H2,1H3,(H,27,32)(H,28,33)	C22H21Br4N3O8		chebi:35618		cas	73622-21-6;	;kegg	C17161;	;formula	C22H21Br4N3O8
chebi:4117				bis-beta-D-fructofuranose 1,2':2,3'-dianhydride		D-Fructofuranose 1,2':2,3'-dianhydride	C12H20O10	OC[C@H]1O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O2)[C@@H](O)[C@@H]1O	KSRQDWNGXKYIDO-IYDDCBTQSA-N	InChI=1S/C12H20O10/c13-1-5-7(16)9(18)12(21-5)4-19-11(3-15)10(22-12)8(17)6(2-14)20-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1	324.28120				kegg	C04420;	;formula	C12H20O10
chebi:125154				N'-[2-[1-(4-fluoro-2-methylphenyl)sulfonyl-2-piperidinyl]ethyl]-N-methyloxamide		InChI=1S/C17H24FN3O4S/c1-12-11-13(18)6-7-15(12)26(24,25)21-10-4-3-5-14(21)8-9-20-17(23)16(22)19-2/h6-7,11,14H,3-5,8-10H2,1-2H3,(H,19,22)(H,20,23)	CC1=C(C=CC(=C1)F)S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NC	IYOMTCIVMTXMPJ-UHFFFAOYSA-N	C17H24FN3O4S	385.455		chebi:22475		lincs	LSM-36619;	;formula	C17H24FN3O4S
chebi:87780				(3S)-3-hydroxydocosanoyl-CoA		InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t31-,32+,36+,37+,38-,42+/m0/s1	(3S)-3-hydroxydocosanoyl-coenzyme A	C43H78N7O18P3S	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	1106.105	VNJQSRVXTRJVAZ-HXFYSNAESA-N	(3S)-3-hydroxybehenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxydocosanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(3S)-3-hydroxybehenoyl-CoA		chebi:52325		formula	C43H78N7O18P3S
chebi:98765				2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		PYGNPVIZRZQEAZ-MJBXVCDLSA-N	InChI=1S/C17H19F3N2O5/c1-26-15(24)8-12-6-7-13(14(9-23)27-12)22-16(25)21-11-4-2-10(3-5-11)17(18,19)20/h2-7,12-14,23H,8-9H2,1H3,(H2,21,22,25)/t12-,13+,14-/m0/s1	388.339	COC(=O)C[C@@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)NC2=CC=C(C=C2)C(F)(F)F	C17H19F3N2O5				lincs	LSM-10144;	;formula	C17H19F3N2O5
chebi:37483		chebi:132196		monohydroxyanthraquinone		monohydroxyanthracene-9,10-diones	monohydroxy-9,10-anthraquinones	monohydroxyanthracene-9,10-dione	C14H8O3	monohydroxy-9,10-anthraquinone	monohydroxyanthraquinones		chebi:37485		formula	C14H8O3
chebi:114933				N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(8-quinolinyloxy)acetamide		C20H19N3O4	COC1=C(C=C(C=C1)C=NNC(=O)COC2=CC=CC3=C2N=CC=C3)OC	VBKWVQQKOMKNPY-UHFFFAOYSA-N	InChI=1S/C20H19N3O4/c1-25-16-9-8-14(11-18(16)26-2)12-22-23-19(24)13-27-17-7-3-5-15-6-4-10-21-20(15)17/h3-12H,13H2,1-2H3,(H,23,24)	365.383				lincs	LSM-26396;	;formula	C20H19N3O4
chebi:77913				9(R)-HPETE(1-)		CCCCC\\C=C/C\\C=C/C[C@@H](OO)\\C=C\\C=C/CCCC([O-])=O	LIYCOTUUWOESJK-AZFZJQGOSA-M	InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/p-1/b7-6-,11-9-,13-10-,17-14+/t19-/m1/s1	C20H31O4	335.45830	9R-hydroperoxy(5Z,7E,11Z,14Z)-eicosatetraenoate	(5Z,7E,9R,11Z,14Z)-9-hydroperoxyicosa-5,7,11,14-tetraenoate	(9R)-hydroperoxy-(5Z,7E,11Z,14Z)-icosatetraenoate		chebi:59720		pmid	20921226;	;formula	C20H31O4
chebi:112817				N-[[3-chloro-4-(4-morpholinyl)anilino]-sulfanylidenemethyl]-2-thiophenecarboxamide		BMABBSQVCNNHIU-UHFFFAOYSA-N	381.903	C1COCCN1C2=C(C=C(C=C2)NC(=S)NC(=O)C3=CC=CS3)Cl	C16H16ClN3O2S2	InChI=1S/C16H16ClN3O2S2/c17-12-10-11(3-4-13(12)20-5-7-22-8-6-20)18-16(23)19-15(21)14-2-1-9-24-14/h1-4,9-10H,5-8H2,(H2,18,19,21,23)				lincs	LSM-24227;	;formula	C16H16ClN3O2S2
chebi:105108				4,5-dimethoxy-2-[[(2-methoxyanilino)-oxomethyl]amino]benzoic acid methyl ester		360.362	InChI=1S/C18H20N2O6/c1-23-14-8-6-5-7-12(14)19-18(22)20-13-10-16(25-3)15(24-2)9-11(13)17(21)26-4/h5-10H,1-4H3,(H2,19,20,22)	FIZBBKVRSXLCOB-UHFFFAOYSA-N	C18H20N2O6	COC1=CC=CC=C1NC(=O)NC2=CC(=C(C=C2C(=O)OC)OC)OC		chebi:25238		lincs	LSM-16471;	;formula	C18H20N2O6
chebi:125222				3-(3-chloro-4-fluorophenyl)-2-(propylthio)-5-(thiophen-2-ylmethylidene)-4-imidazolone		InChI=1S/C17H14ClFN2OS2/c1-2-7-24-17-20-15(10-12-4-3-8-23-12)16(22)21(17)11-5-6-14(19)13(18)9-11/h3-6,8-10H,2,7H2,1H3	KMTUFOSFWHFIBM-UHFFFAOYSA-N	C17H14ClFN2OS2	CCCSC1=NC(=CC2=CC=CS2)C(=O)N1C3=CC(=C(C=C3)F)Cl	380.890				lincs	LSM-36690;	;formula	C17H14ClFN2OS2
chebi:121677				4-(2-naphthalenylmethyl)-1-piperazinecarboxylic acid ethyl ester		XFPKYFMNRUXDOP-UHFFFAOYSA-N	CCOC(=O)N1CCN(CC1)CC2=CC3=CC=CC=C3C=C2	InChI=1S/C18H22N2O2/c1-2-22-18(21)20-11-9-19(10-12-20)14-15-7-8-16-5-3-4-6-17(16)13-15/h3-8,13H,2,9-12,14H2,1H3	C18H22N2O2	298.380				lincs	LSM-33120;	;formula	C18H22N2O2
chebi:67863				rel-16-Angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,20-trihydroxytiglia-1,5-diene-3,7-dione		530.60660	[H][C@@]12C=C(C)C(=O)[C@@]1(O)C=C(CO)C(=O)[C@@]1([H])[C@]3([H])[C@@](C)(COC(=O)C(\\C)=C/C)[C@@]3(C[C@@H](C)[C@]21O)OC(=O)C(C)C	C29H38O9	YYLJXVKJJBZWBK-VFLXVHJUSA-N	InChI=1S/C29H38O9/c1-8-15(4)25(34)37-13-26(7)22-20-21(31)18(12-30)11-27(35)19(9-16(5)23(27)32)29(20,36)17(6)10-28(22,26)38-24(33)14(2)3/h8-9,11,14,17,19-20,22,30,35-36H,10,12-13H2,1-7H3/b15-8-/t17-,19-,20+,22-,26-,27-,28+,29+/m1/s1		chebi:37532		pmid	21319774;	;formula	C29H38O9
chebi:127347				(2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile		365.494	C21H23N3OS	CCC1=CN=C(S1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCC4)CO	BKTUBIUALDLQBV-SLFFLAALSA-N	InChI=1S/C21H23N3OS/c1-2-17-12-23-21(26-17)24-18(11-22)20(19(24)13-25)16-9-7-15(8-10-16)14-5-3-4-6-14/h5,7-10,12,18-20,25H,2-4,6,13H2,1H3/t18-,19-,20+/m0/s1				lincs	LSM-38905;	;formula	C21H23N3OS
chebi:89259				DG(18:3(9Z,12Z,15Z)/16:0/0:0)		Diacylglycerol(18:3w3/16:0)	DAG(34:3)	InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35,38H,3-4,6,8-10,12,14-16,19-34H2,1-2H3/b7-5-,13-11-,18-17-/t35-/m0/s1	1-a-Linolenoyl-2-palmitoyl-sn-glycerol	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O	Diacylglycerol(34:3)	Diacylglycerol	Diglyceride	Diacylglycerol(18:3/16:0)	(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	Diacylglycerol(18:3n3/16:0)	DG(18:3n3/16:0)	DAG(18:3/16:0)	C37H66O5	DG(18:3w3/16:0)	1-alpha-Linolenoyl-2-palmitoyl-sn-glycerol	DAG(18:3w3/16:0)	DG(18:3/16:0)	DG(34:3)	590.918	DAG(18:3n3/16:0)	RSSYCPWLZRHABI-DSZXWZEOSA-N		chebi:18035		hmdb	HMDB07301;	;pmid	20671299;	;formula	C37H66O5
chebi:114876				2-(4-hydroxy-3-methoxyphenyl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one		COC1=CC=CC=C1N2C(NC3=CC=CC=C3C2=O)C4=CC(=C(C=C4)O)OC	376.406	ZRONGYGNCHSBHS-UHFFFAOYSA-N	C22H20N2O4	InChI=1S/C22H20N2O4/c1-27-19-10-6-5-9-17(19)24-21(14-11-12-18(25)20(13-14)28-2)23-16-8-4-3-7-15(16)22(24)26/h3-13,21,23,25H,1-2H3				lincs	LSM-26338;	;formula	C22H20N2O4
chebi:95997				N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		CFEPXBTYRQWTEY-MSYCTHLASA-N	552.710	InChI=1S/C25H36N4O6S2/c1-18-13-29(19(2)16-30)36(31,32)24-11-10-21(20-8-6-5-7-9-20)12-22(24)35-23(18)14-28(4)37(33,34)25-15-27(3)17-26-25/h8,10-12,15,17-19,23,30H,5-7,9,13-14,16H2,1-4H3/t18-,19+,23+/m1/s1	C25H36N4O6S2	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@@H](C)CO		chebi:35618		lincs	LSM-7376;	;formula	C25H36N4O6S2
chebi:103581				N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		InChI=1S/C32H47N5O6/c1-21(2)34-32(41)35-26-10-11-28-27(17-26)31(40)37(23(4)20-38)18-22(3)29(42-16-8-7-9-24(5)43-28)19-36(6)30(39)25-12-14-33-15-13-25/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H2,34,35,41)/t22-,23+,24+,29+/m1/s1	C32H47N5O6	TYGOPRMPKRHVEQ-MSCBGTKOSA-N	597.747	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3		chebi:24995		lincs	LSM-14925;	;formula	C32H47N5O6
chebi:67887				(R)-4-methyl-1-heptanol		InChI=1S/C8H18O/c1-3-5-8(2)6-4-7-9/h8-9H,3-7H2,1-2H3/t8-/m1/s1	130.22790	C8H18O	LLUQZGDMUIMPTC-MRVPVSSYSA-N	CCC[C@@H](C)CCCO		chebi:2571		pmid	21486009;	;formula	C8H18O
chebi:81150				Capsianside A		C76H124O33	KUPGGXGLYVOMMG-LABPGZLUSA-N	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](OC\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\CC[C@](C)(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](OC(=O)C(\\C)=C\\[C@H](O)C\\C(C)=C\\CC\\C(C)=C\\CC[C@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@H]1O	InChI=1S/C76H124O33/c1-13-75(11,108-72-63(94)57(88)53(84)47(33-78)102-72)28-18-26-39(5)22-16-24-40(6)30-45(80)31-42(8)68(96)105-66-59(90)50(81)43(9)100-73(66)98-36-49-55(86)58(89)62(93)71(104-49)106-65-51(82)44(10)99-69(64(65)95)97-35-41(7)25-17-23-37(3)20-15-21-38(4)27-19-29-76(12,14-2)109-74-67(60(91)54(85)48(34-79)103-74)107-70-61(92)56(87)52(83)46(32-77)101-70/h13-14,20,24-27,31,43-67,69-74,77-95H,1-2,15-19,21-23,28-30,32-36H2,3-12H3/b37-20+,38-27+,39-26+,40-24+,41-25-,42-31+/t43-,44-,45+,46+,47+,48+,49+,50-,51-,52+,53+,54+,55+,56-,57-,58-,59+,60-,61+,62+,63+,64+,65+,66+,67+,69+,70-,71-,72-,73+,74-,75+,76+/m0/s1	1565.77800				kegg	C17516;	;formula	C76H124O33
chebi:112610				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		509.621	InChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)10-7-11-28-19(12-24-25-28)16-34-21(17)14-26(3)35(31,32)22-9-6-5-8-20(22)33-4/h5-6,8-9,12,17-18,21,29H,7,10-11,13-16H2,1-4H3/t17-,18+,21+/m1/s1	QLGFDRXFQQZFKX-LQWHRVPQSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)[C@@H](C)CO	C23H35N5O6S		chebi:24995		lincs	LSM-24020;	;formula	C23H35N5O6S
chebi:101159				1-[(2R,3R)-4-[(3-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea		C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@H](CN(C)S(=O)(=O)C2=CC(=CC=C2)Cl)OC	C23H31ClFN3O5S	516.028	InChI=1S/C23H31ClFN3O5S/c1-16(13-28(17(2)15-29)23(30)26-21-11-6-5-10-20(21)25)22(33-4)14-27(3)34(31,32)19-9-7-8-18(24)12-19/h5-12,16-17,22,29H,13-15H2,1-4H3,(H,26,30)/t16-,17-,22+/m1/s1	QUGGTUJVTWBVOW-YVHKJVDXSA-N		chebi:35358		lincs	LSM-12528;	;formula	C23H31ClFN3O5S
chebi:95694				(2S,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(2-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C28H36N4O4/c1-20-16-32(21(2)19-33)27(34)24-14-22(9-12-28(35)10-5-6-11-28)15-30-26(24)36-25(20)18-31(3)17-23-8-4-7-13-29-23/h4,7-8,13-15,20-21,25,33,35H,5-6,10-11,16-19H2,1-3H3/t20-,21-,25+/m0/s1	C28H36N4O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO	492.611	UQYDBQHFUBHFMT-STWLZBDKSA-N				lincs	LSM-7073;	;formula	C28H36N4O4
chebi:58101				N(1)-acetylsperminium(3+)		GUNURVWAJRRUAV-UHFFFAOYSA-Q	N(1)-acetylsperminium trication	InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/p+3	CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]	N(1)-acetylspermine	247.40070	C12H31N4O	N-(3-acetamidopropyl)-N'-(3-azaniumylpropyl)butane-1,4-diaminium				metacyc	N1-ACETYLSPERMINE;	;formula	C12H31N4O
chebi:61302				cerebronic acid		2-hydroxylignoceric acid	InChI=1S/C24H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25)24(26)27/h23,25H,2-22H2,1H3,(H,26,27)	2-hydroxytetraicosanoic acid	acide cerebronique	Cerebronsaeure	C24H48O3	384.63610	MSUOLNSQHLHDAS-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O	2-hydroxytetraeicosanoic acid	2-Hydroxy-tetracosansaeure	2-hydroxytetracosanoic acid		chebi:27283	chebi:59202	chebi:10283		cas	544-57-0;	;pmid	11104019	1150661;	;formula	C24H48O3;	;reaxys	1728966
chebi:127212				LSM-38772		446.539	C27H30N2O4	C1COCCC1C(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	POYXIPLFSJWUBD-USZFVNFHSA-N	InChI=1S/C27H30N2O4/c30-18-24-26(21-10-8-20(9-11-21)7-6-19-4-2-1-3-5-19)23-16-28(17-25(31)29(23)24)27(32)22-12-14-33-15-13-22/h1-11,22-24,26,30H,12-18H2/t23-,24+,26+/m1/s1				lincs	LSM-38772;	;formula	C27H30N2O4
chebi:93951				N-(methylcarbamoyl)-2-[[4-(phenylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]thio]acetamide		InChI=1S/C18H18N6O2S/c1-19-17(26)21-15(25)12-27-18-23-22-16(14-7-9-20-10-8-14)24(18)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H2,19,21,25,26)	382.441	C18H18N6O2S	CNC(=O)NC(=O)CSC1=NN=C(N1CC2=CC=CC=C2)C3=CC=NC=C3	CEQUZDYLXBLBMM-UHFFFAOYSA-N				lincs	LSM-4532;	;formula	C18H18N6O2S
chebi:129936				(2R)-2-[(4R,5R)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		498.679	InChI=1S/C28H38N2O4S/c1-21-17-30(22(2)20-31)35(32,33)28-15-14-25(24-12-8-5-9-13-24)16-26(28)34-27(21)19-29(3)18-23-10-6-4-7-11-23/h4,6-7,10-12,14-16,21-22,27,31H,5,8-9,13,17-20H2,1-3H3/t21-,22-,27+/m1/s1	AOJFCTBUJGGREB-LOYIFYEOSA-N	C28H38N2O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO				lincs	LSM-41487;	;formula	C28H38N2O4S
chebi:9341				sulfinate		[SHO2](-)	65.07274	[H]S([O-])=O	BUUPQKDIAURBJP-UHFFFAOYSA-M	SHO2(-)	hydridodioxidosulfate(1-)	HO2S	InChI=1S/H2O2S/c1-3-2/h3H,(H,1,2)/p-1	Sulfinate				kegg	C01615;	;gmelin	239616;	;formula	HO2S
chebi:62659				ethyl N-acetyl-beta-D-glucosaminide		1-O-ethyl-N-acetyl-beta-D-glucosamine	249.26100	ethyl-beta-N-acetylglucosaminide	ethyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside	CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	ethyl beta-N-acetyl-D-glucosaminide	ethyl 2-acetamido-2-deoxy-beta-D-glucoside	ethyl 2-acetamido-2-deoxy-beta-D-glucopyranoside	InChI=1S/C10H19NO6/c1-3-16-10-7(11-5(2)13)9(15)8(14)6(4-12)17-10/h6-10,12,14-15H,3-4H2,1-2H3,(H,11,13)/t6-,7-,8-,9-,10-/m1/s1	KRABAWXNIPSDEF-VVULQXIFSA-N	C10H19NO6	ethyl 2-(acetylamino)-2-deoxy-beta-D-glucoside		chebi:61631		pmid	4112563;	;formula	C10H19NO6;	;reaxys	86743
chebi:37664				cyanidin 3-O-beta-D-galactoside chloride		3-(beta-D-galactopyranosyloxy)-3',4',5,7-tetrahydroxyflavylium chloride	InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17+,18+,19-,21-;/m1./s1	484.83754	YTMNONATNXDQJF-QSLGVYCOSA-N	[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O	C21H21ClO11				cas	27661-36-5;	;formula	C21H21ClO11
chebi:77116				beta-D-Tyvp2Me-(1->3)-beta-D-GalpN6,OMe2		methyl 2-O-methyl-beta-D-tyvelosyl-(1->3)-6-O-methyl-beta-D-galactosaminide	COC[C@H]1O[C@@H](OC)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2OC)[C@H]1O	methyl 3,6-dideoxy-2-O-methyl-beta-D-arabino-hexopyranosyl-(1->3)-2-amino-2-deoxy-6-O-methyl-beta-D-galactopyranoside	C17H31NO9	YUYKJMHSFWBZQK-ZUGZNCKXSA-N	methyl 2-amino-2-deoxy-3-O-(3,6-dideoxy-2-O-methyl-beta-D-arabino-hexopyranosyl)-6-O-methyl-beta-D-galactopyranoside	InChI=1S/C17H31NO9/c1-8-10(20)6-11(23-4)16(25-8)27-15-13(18-9(2)19)17(24-5)26-12(7-22-3)14(15)21/h8,10-17,20-21H,6-7H2,1-5H3,(H,18,19)/t8-,10+,11+,12-,13-,14+,15-,16+,17-/m1/s1	beta-D-Tyv2Me-(1->3)-beta-D-GalN6,OMe2	393.42930				reaxys	24647076;	;formula	C17H31NO9;	;pmid	24239604
chebi:30965				oxetane		C1COC1	InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2	AHHWIHXENZJRFG-UHFFFAOYSA-N	oxetane	1,3-epoxypropane	1,3-propylene oxide	C3H6O	1,3-trimethylene oxide	trimethylene oxide	58.07910				wikipedia	Oxetane;	;beilstein	102382;	;formula	C3H6O;	;gmelin	239520;	;cas	503-30-0;	;pmid	23937240	24715520	24043139;	;reaxys	102382
chebi:58852				5-deoxy-D-glucuronate		O[C@H](CC([O-])=O)[C@H](O)[C@@H](O)C=O	C6H9O6	5-deoxy-D-glucuronate	177.13210	(3R,4S,5R)-3,4,5-trihydroxy-6-oxohexanoate	5-deoxy-D-xylo-hexuronate	HPITTXOWHLWIEK-IWGUZYHVSA-M	InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/p-1/t3-,4+,6+/m1/s1		chebi:35757	chebi:33721		formula	C6H9O6
chebi:88072				(3S,5Z)-3-hydroxytetradec-5-enoyl-CoA		991.876	(3S,5Z)-3-hydroxytetradec-5-enoyl-coenzyme A	KJJPUIFALMAQPF-SUAKZGBESA-N	S(C(=O)C[C@H](C/C=C\\CCCCCCCC)O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O	InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h11-12,21-24,28-30,34,43,46-47H,4-10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b12-11-/t23-,24+,28+,29+,30-,34+/m0/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S,5Z)-3-hydroxytetradec-5-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C35H60N7O18P3S		chebi:15456	chebi:51006	chebi:61902	chebi:33184		formula	C35H60N7O18P3S
chebi:89079				25,26-dihydroxyvitamin D		InChI=1S/C27H44O3/c1-19-7-11-24(29)17-22(19)9-8-21-13-15-27(4)23(16-21)10-12-25(27)20(2)6-5-14-26(3,30)18-28/h8-9,20,23-25,28-30H,1,5-7,10-18H2,2-4H3/b21-8-,22-9-/t20-,23+,24+,25-,26?,27+/m1/s1	C27H44O3	(6R)-6-[(1R,3aS,5Z,7aS)-5-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-1,2-diol	C1CC(\\C(\\C[C@H]1O)=C/C=C\\2/CC[C@]3([C@](C2)(CC[C@@]3([C@H](C)CCCC(CO)(C)O)[H])[H])C)=C	416.637	25,26-Dihydroxycholecalciferol	25,26-Dihydroxyvitamin D3	WWGCQHXFACVYPT-JKVVTCAUSA-N	9,10-Secocholesta-5,7,10(19)-triene-3b,25,26-triol				cas	29261-12-9;	;hmdb	HMDB01420;	;pmid	6286629	227368;	;formula	C27H44O3
chebi:104801				1-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		QSYAMXVABCSWEP-LDIMMVFUSA-N	622.720	C32H45F3N4O5	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F	InChI=1S/C32H45F3N4O5/c1-21-18-39(22(2)20-40)30(41)27-17-26(37(4)5)14-15-28(27)44-23(3)9-7-8-16-43-29(21)19-38(6)31(42)36-25-12-10-24(11-13-25)32(33,34)35/h10-15,17,21-23,29,40H,7-9,16,18-20H2,1-6H3,(H,36,42)/t21-,22-,23+,29-/m1/s1		chebi:24995		lincs	LSM-16164;	;formula	C32H45F3N4O5
chebi:66643				maackiaflavanone A		436.49690	COc1cc(O)c2C(=O)C[C@H](Oc2c1CC=C(C)C)c1cc2C=CC(C)(C)Oc2cc1O	(2S)-5,2'-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2''',2'''-dimethylpyrano[5''',6''':5',4']	SMMHWUYJGIKYEW-QHCPKHFHSA-N	(2S)-5,7'-dihydroxy-7-methoxy-2',2'-dimethyl-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one	C26H28O6	InChI=1S/C26H28O6/c1-14(2)6-7-16-22(30-5)12-19(28)24-20(29)13-23(31-25(16)24)17-10-15-8-9-26(3,4)32-21(15)11-18(17)27/h6,8-12,23,27-28H,7,13H2,1-5H3/t23-/m0/s1		chebi:38749	chebi:38738		patent	CN101434592;	;pmid	19252325;	;formula	C26H28O6;	;reaxys	19598947
chebi:32218				Thioproperazine mesilate		Thioproperazine mesilate	C22H30N4O2S2.2CH4O3S				cas	2347-80-0;	;kegg	D01447;	;formula	C22H30N4O2S2.2CH4O3S
chebi:88324				(S)-nefopam(1+)		C1[NH+](CCO[C@@H](C=2C1=CC=CC2)C=3C=CC=CC3)C	(S)-nefopam cation	254.347	(1S)-5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-5-ium	RGPDEAGGEXEMMM-QGZVFWFLSA-O	C17H20NO	InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3/p+1/t17-/m1/s1				formula	C17H20NO
chebi:38742				tetrahydroxyflavanone		tetrahydroxyflavanones		chebi:24697		formula	
chebi:69170				trigoheterin B		[H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(=O)c5ccccc5)[C@@H](C)C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(=O)c1ccccc1)[C@](OC(C)=O)([C@@H]2OC(C)=O)C(C)=C)[C@@H]3OC(C)=O	VNWXBSJRZOPCTC-CXQXIBKHSA-N	C42H48O14	InChI=1S/C42H48O14/c1-21(2)41(55-27(8)46)33(54-37(48)29-18-14-11-15-19-29)23(4)40(49)30-20-22(3)32(53-36(47)28-16-12-10-13-17-28)42(30)38(52-26(7)45)39(9,56-42)34(50-24(5)43)31(40)35(41)51-25(6)44/h10-19,22-23,30-35,38,49H,1,20H2,2-9H3/t22-,23+,30-,31-,32-,33-,34-,35+,38+,39+,40-,41-,42+/m0/s1	776.82210				pmid	22122667;	;formula	C42H48O14
chebi:103927				6-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole		C12H14N2	SEIGTDMBJJWKGU-UHFFFAOYSA-N	186.253	InChI=1S/C12H14N2/c1-8-3-2-4-9-10-7-13-6-5-11(10)14-12(8)9/h2-4,13-14H,5-7H2,1H3	CC1=CC=CC2=C1NC3=C2CNCC3				lincs	LSM-15280;	;formula	C12H14N2
chebi:70856				2-halobenzoate		2-halobenzoate anion	C7H4O2	2-halobenzoates	[O-]C(=O)c1ccccc1*	a 2-halobenzoate		chebi:22718		pmid	7530709;	;formula	C7H4O2
chebi:83352				benzenesulfonate ester		phenylsulfonate ester	[*]OS(=O)(=O)c1ccccc1	C6H5O3SR	157.16700	phenylsulfonate esters	benzenesulfonate esters		chebi:38094		formula	C6H5O3SR
chebi:100985				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(4-oxanylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclopropylmethyl)acetamide		396.522	InChI=1S/C21H36N2O5/c24-17-12-23(11-16-5-7-26-8-6-16)19-4-3-18(28-20(19)14-27-13-17)9-21(25)22-10-15-1-2-15/h15-20,24H,1-14H2,(H,22,25)/t17-,18+,19+,20-/m1/s1	C21H36N2O5	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3CCOCC3)O)O[C@@H]1CC(=O)NCC4CC4	NCINSYYDRJCYKJ-FUMNGEBKSA-N				lincs	LSM-12358;	;formula	C21H36N2O5
chebi:125363				2-amino-3-(2-chloro-4,5-dihydroxyphenyl)propanoic acid		InChI=1S/C9H10ClNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)	C9H10ClNO4	C1=C(C(=CC(=C1O)O)Cl)CC(C(=O)O)N	231.633	VWMFGQCEGVXCDL-UHFFFAOYSA-N				lincs	LSM-36839;	;formula	C9H10ClNO4
chebi:88611				PI(18:1(9Z)/18:2(9Z,12Z))		[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	PIno(18:1w9/18:2w6)	PI(18:1w9/18:2w6)	PIno(18:1/18:2)	PIno(36:3)	861.092	MXJMOLQIXMJUEL-KRVWYVMSSA-N	PI(18:1n9/18:2n6)	[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	C45H81O13P	Phosphatidylinositol(18:1/18:2)	PIno(18:1n9/18:2n6)	1-(9Z-Octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(18:1n9/18:2n6)	PI(18:1/18:2)	InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,37,40-45,48-52H,3-11,13,15-16,21-36H2,1-2H3,(H,53,54)/b14-12-,19-17-,20-18-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	1-Oleoyl-2-linoleoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(36:3)	Phosphatidylinositol(18:1w9/18:2w6)	PI(36:3)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09838;	;metacyc	Phosphatidylinositols;	;formula	C45H81O13P;	;pmid	20671299
chebi:126782				(1S)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-methylsulfonyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		530.614	C26H31FN4O5S	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)C(=O)NC5=CC(=CC=C5)F)S(=O)(=O)C)CO	VETZMPBXASKKIE-JOCHJYFZSA-N	InChI=1S/C26H31FN4O5S/c1-29-21-14-19(36-2)7-8-20(21)23-24(29)22(15-32)31(37(3,34)35)16-26(23)9-11-30(12-10-26)25(33)28-18-6-4-5-17(27)13-18/h4-8,13-14,22,32H,9-12,15-16H2,1-3H3,(H,28,33)/t22-/m1/s1				lincs	LSM-38345;	;formula	C26H31FN4O5S
chebi:94374				(4S,4aS,5aR,6S,12aS)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide		RNPLSXLZRGPQCU-VRUIAVRPSA-N	C[C@@]1([C@@H]2C[C@H]3[C@@H](C(=O)C(C(=O)[C@]3(C(=O)C2C(=O)C4=C(C=CC(=C41)Cl)O)O)C(=O)N)N(C)C)O	C22H23ClN2O8	478.880	InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,11,13,15,26,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8+,11?,13?,15+,21+,22+/m1/s1				lincs	LSM-5044;	;formula	C22H23ClN2O8
chebi:48304				1,3-diphenylcyclopenta[l]phenanthren-2-one		MNSDGJFEKUKHGO-UHFFFAOYSA-N	1,3-diphenyl-2H-cyclopenta[l]phenanthren-2-one	InChI=1S/C29H18O/c30-29-25(19-11-3-1-4-12-19)27-23-17-9-7-15-21(23)22-16-8-10-18-24(22)28(27)26(29)20-13-5-2-6-14-20/h1-18H	O=C1C(c2ccccc2)=c2c3ccccc3c3ccccc3c2=C1c1ccccc1	382.45262	C29H18O		chebi:3992		beilstein	2061817;	;cas	5660-91-3;	;formula	C29H18O
chebi:103088				N-[(5R,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide		525.613	QTFKJTMJQVNOKY-MVYHEMRASA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4	C29H36FN3O5	InChI=1S/C29H36FN3O5/c1-18-15-33(27(34)13-20-5-6-20)19(2)17-38-25-14-23(31-28(35)21-7-9-22(30)10-8-21)11-12-24(25)29(36)32(3)16-26(18)37-4/h7-12,14,18-20,26H,5-6,13,15-17H2,1-4H3,(H,31,35)/t18-,19+,26+/m1/s1		chebi:24995		lincs	LSM-14433;	;formula	C29H36FN3O5
chebi:85671				N-arachidonoyl-sn-glycero-3-phosphoethanolamine		501.59310	N-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine	C25H44NO7P	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCCOP(O)(=O)OC[C@H](O)CO	N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine	(2R)-2,3-dihydroxypropyl 2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino}ethyl hydrogen phosphate	InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)26-20-21-32-34(30,31)33-23-24(28)22-27/h6-7,9-10,12-13,15-16,24,27-28H,2-5,8,11,14,17-23H2,1H3,(H,26,29)(H,30,31)/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1	PAGKVQGBMADPCS-XSQXPFHXSA-N		chebi:85658		formula	C25H44NO7P
chebi:95075				LSM-6326		411.433	C22H22N5NaO2	C1CN(CCC2=CC=CC=C21)C3=CC(=NC(=N3)C4=CC=CC=N4)NCCC(=O)[O-].[Na+]	RAIROFAAPRKDPT-UHFFFAOYSA-M	InChI=1S/C22H23N5O2.Na/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27;/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26);/q;+1/p-1				lincs	LSM-6326;	;formula	C22H22N5NaO2
chebi:58107				carboxylatoacetyl-[acyl-carrier protein]		118.11100	C3H2O3SR	[O-]C(=O)CC(=O)S[*]		chebi:16018		formula	C3H2O3SR
chebi:80098				6alpha-Hydroxy-castasterone		C28H50O5	CVXIEYXJQSRIAC-NVHAJTKRSA-N	InChI=1S/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19?,20-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1	CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C	466.69360				kegg	C15803;	;knapsack	C00007522;	;formula	C28H50O5
chebi:3940				Cucurbitacin A		IHTCCHVMPGDDSL-IVNGUWCNSA-N	574.703	Cucurbitacin A	CC(=O)OC(C)(C)\\C=C\\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C	C32H46O9	InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1				cas	6040-19-3;	;kegg	C08793;	;knapsack	C00003682;	;formula	C32H46O9
chebi:121844				5-(pentoxymethyl)-3-[2-[(4-phenyl-2-thiazolyl)hydrazinylidene]propyl]-2-oxolanone		415.551	InChI=1S/C22H29N3O3S/c1-3-4-8-11-27-14-19-13-18(21(26)28-19)12-16(2)24-25-22-23-20(15-29-22)17-9-6-5-7-10-17/h5-7,9-10,15,18-19H,3-4,8,11-14H2,1-2H3,(H,23,25)	DVUVPUFNMDMYJB-UHFFFAOYSA-N	C22H29N3O3S	CCCCCOCC1CC(C(=O)O1)CC(=NNC2=NC(=CS2)C3=CC=CC=C3)C				lincs	LSM-33287;	;formula	C22H29N3O3S
chebi:66315				rotundifolioside H		913.09610	13beta,28-epoxy-16alpha,23-dihydroxyurs-11-en-3beta-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranoside	[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C=C[C@]24OC[C@@]5(CC[C@@H](C)[C@H](C)[C@@]25[H])[C@H](O)C[C@@]34C)[C@]1(C)CO	C47H76O17	(3beta,16alpha)-16,23-dihydroxy-13,28-epoxyurs-11-en-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-6-deoxy-beta-D-galactopyranoside	InChI=1S/C47H76O17/c1-21-8-14-46-20-59-47(38(46)22(21)2)15-10-27-42(4)12-11-29(43(5,19-49)26(42)9-13-44(27,6)45(47,7)16-28(46)51)62-40-36(33(55)30(52)23(3)60-40)64-41-37(34(56)32(54)25(17-48)61-41)63-39-35(57)31(53)24(50)18-58-39/h10,15,21-41,48-57H,8-9,11-14,16-20H2,1-7H3/t21-,22+,23-,24-,25-,26-,27-,28-,29+,30+,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45+,46+,47+/m1/s1	GIGMOKRQIQCYNY-JFEKQVAJSA-N		chebi:37407		pmid	12672986;	;formula	C47H76O17
chebi:22285				allaric acid		InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4+	O[C@@H]([C@@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O	DSLZVSRJTYRBFB-GNSDDBTRSA-N	C6H10O8	meso-allaric acid	210.13880		chebi:24577		reaxys	1728116;	;formula	C6H10O8
chebi:103520				1-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		C33H49N5O6	InChI=1S/C33H49N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,39H,10-12,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24+,25-,30+/m1/s1	GBDHSNMZLIRBLK-ZXPXOXBPSA-N	611.773	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3		chebi:24995		lincs	LSM-14864;	;formula	C33H49N5O6
chebi:70353		chebi:2773		Apiole		InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3	QQRSPHJOOXUALR-UHFFFAOYSA-N	1,3-Benzodioxole, 4,7-dimethoxy-5-(2-propen-1-yl)-	Apiole	222.23720	C12H14O4	COc1cc(CC=C)c(OC)c2OCOc12	Benzene, 1-allyl-2,5-dimethoxy-3,4-(methylenedioxy)-	5-Allyl-4,7-dimethoxy-1,3-benzodioxole				kegg	C10429;	;chemidplus	83382-66-5;	;formula	C12H14O4;	;cas	523-80-8;	;pmid	21049975;	;knapsack	C00002714
chebi:118427				1-[(2S,3S,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-3-(4-fluorophenyl)urea		311.352	InChI=1S/C15H22FN3O3/c16-10-1-3-11(4-2-10)18-15(21)19-13-6-5-12(7-8-17)22-14(13)9-20/h1-4,12-14,20H,5-9,17H2,(H2,18,19,21)/t12-,13-,14+/m0/s1	C1C[C@@H]([C@H](O[C@@H]1CCN)CO)NC(=O)NC2=CC=C(C=C2)F	C15H22FN3O3	PNFPPQXPTKVRON-MELADBBJSA-N				lincs	LSM-29876;	;formula	C15H22FN3O3
chebi:112876				N-(6-methyl-2-pyridinyl)-5-nitro-2-furancarboxamide		VBXGZWUYNBXRNM-UHFFFAOYSA-N	247.207	CC1=NC(=CC=C1)NC(=O)C2=CC=C(O2)[N+](=O)[O-]	InChI=1S/C11H9N3O4/c1-7-3-2-4-9(12-7)13-11(15)8-5-6-10(18-8)14(16)17/h2-6H,1H3,(H,12,13,15)	C11H9N3O4				lincs	LSM-24286;	;formula	C11H9N3O4
chebi:113790				1-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)C)[C@@H](C)CO	440.536	InChI=1S/C24H32N4O4/c1-16-13-28(17(2)15-29)23(30)19-11-8-12-20(22(19)32-21(16)14-27(3)4)26-24(31)25-18-9-6-5-7-10-18/h5-12,16-17,21,29H,13-15H2,1-4H3,(H2,25,26,31)/t16-,17+,21+/m1/s1	SSJJWSMGDNAKCS-WWMYMODYSA-N	C24H32N4O4				lincs	LSM-25222;	;formula	C24H32N4O4
chebi:36157				muconate		C6H4O4	140.09356	TXXHDPDFNKHHGW-UHFFFAOYSA-L	InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2	[H]C(C=C([H])C([O-])=O)=CC([O-])=O		chebi:24552		formula	C6H4O4
chebi:85949				alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-beta-D-Glcp6S		alpha-L-Fuc-(1->2)-beta-D-Gal6S-(1->4)-beta-D-Glc6S	C18H32O21S2	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O	Fucalpha1-2[6OSO3]Galbeta1-4[6OSO3]Glcbeta	alpha-L-fucosyl-(1->2)-6-O-sulfo-beta-D-galactosyl-(1->4)-6-O-sulfo-beta-D-glucose	InChI=1S/C18H32O21S2/c1-4-7(19)9(21)13(25)17(35-4)39-15-10(22)8(20)5(2-33-40(27,28)29)37-18(15)38-14-6(3-34-41(30,31)32)36-16(26)12(24)11(14)23/h4-26H,2-3H2,1H3,(H,27,28,29)(H,30,31,32)/t4-,5+,6+,7+,8-,9+,10-,11+,12+,13-,14+,15+,16+,17-,18-/m0/s1	6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-6-O-sulfo-beta-D-glucopyranose	MVDJZFQEQMGOIH-OHWKOEMOSA-N	Fucalpha1-2(6S)Galbeta1-4(6S)Glcbeta	Fuca1-2(6S)Galb1-4(6S)Glcb	alpha-L-fucopyranosyl-(1->2)-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-6-O-sulfo-beta-D-glucopyranose	648.56400		chebi:65197		pmid	25568069;	;formula	C18H32O21S2
chebi:110220				N-[(1S,3R,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-methoxyacetamide		InChI=1S/C26H30N2O6/c1-32-15-24(30)27-18-6-7-22-20(10-18)21-11-19(33-23(14-29)26(21)34-22)12-25(31)28-9-8-16-4-2-3-5-17(16)13-28/h2-7,10,19,21,23,26,29H,8-9,11-15H2,1H3,(H,27,30)/t19-,21+,23+,26-/m1/s1	C26H30N2O6	466.527	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)N4CCC5=CC=CC=C5C4	HQMAMEQBJJAPDJ-HMMJVGNDSA-N				lincs	LSM-21669;	;formula	C26H30N2O6
chebi:120818				2-[[5-(4-chlorophenyl)-1-(2-methoxyethyl)-2-imidazolyl]thio]-N-(thiophen-2-ylmethyl)acetamide		421.967	C19H20ClN3O2S2	InChI=1S/C19H20ClN3O2S2/c1-25-9-8-23-17(14-4-6-15(20)7-5-14)12-22-19(23)27-13-18(24)21-11-16-3-2-10-26-16/h2-7,10,12H,8-9,11,13H2,1H3,(H,21,24)	COCCN1C(=CN=C1SCC(=O)NCC2=CC=CS2)C3=CC=C(C=C3)Cl	JRFAGZKNWDXQOA-UHFFFAOYSA-N				lincs	LSM-32261;	;formula	C19H20ClN3O2S2
chebi:85573				phosphatidylcholine O-40:5		PC O-40:5	822.1886	PC(O-40:5)	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	phosphatidylcholine(O-40:5)	C48H88NO7		chebi:68489		formula	C48H88NO7
chebi:65453				asphodelin A		InChI=1S/C15H10O6/c16-7-1-3-9(11(18)5-7)13-14(19)10-4-2-8(17)6-12(10)21-15(13)20/h1-6,16-19H	3-(2',4'-dihydroxyphenyl)-4,7-dihydroxy-2H-1-benzopyran-2-one	3-(2,4-dihydroxyphenyl)-4,7-dihydroxy-2H-chromen-2-one	286.23630	C15H10O6	Oc1ccc(c(O)c1)-c1c(O)c2ccc(O)cc2oc1=O	OZOZCKVLUMXFGS-UHFFFAOYSA-N				reaxys	11288782;	;formula	C15H10O6;	;pmid	17253862
chebi:117798				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		576.750	InChI=1S/C29H44N4O6S/c1-21-17-33(22(2)20-34)29(35)26-16-25(31-40(5,36)37)9-10-27(26)39-23(3)8-6-7-15-38-28(21)19-32(4)18-24-11-13-30-14-12-24/h9-14,16,21-23,28,31,34H,6-8,15,17-20H2,1-5H3/t21-,22-,23-,28-/m0/s1	GAZXHMFIMHCKKU-AMZZYFJHSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	C29H44N4O6S		chebi:24995		lincs	LSM-29247;	;formula	C29H44N4O6S
chebi:106215				(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(5-pyrimidinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C27H33N5O3/c1-18-7-5-6-8-23(18)22-9-24-26(30-12-22)35-25(15-31(4)14-21-10-28-17-29-11-21)19(2)13-32(27(24)34)20(3)16-33/h5-12,17,19-20,25,33H,13-16H2,1-4H3/t19-,20+,25-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3C)O[C@H]1CN(C)CC4=CN=CN=C4)[C@H](C)CO	C27H33N5O3	475.584	XPLVEXAVWRQRFN-DFIYOIEZSA-N				lincs	LSM-17576;	;formula	C27H33N5O3
chebi:53327				tetraoxacalix[2]arene[2]triazine		2,8,14,20-tetraoxa-4,6,16,18,26,28-hexaazapentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene	BWFPWKRFDNNZMC-UHFFFAOYSA-N	InChI=1S/C18H10N6O4/c1-3-11-7-12(4-1)26-16-20-10-22-18(24-16)28-14-6-2-5-13(8-14)27-17-21-9-19-15(23-17)25-11/h1-10H	374.30980	C18H10N6O4	c1cc2cc(c1)oc1ncnc(n1)oc1cccc(c1)oc1ncnc(n1)o2				beilstein	11621659;	;formula	C18H10N6O4
chebi:16290		chebi:2140	chebi:23183	chebi:12171		5alpha-cholesta-7,24-dien-3beta-ol		(3beta,5alpha)-cholesta-7,24-dien-3-ol	[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC=C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2	5alpha-Cholesta-7,24-dien-3beta-ol	384.63766	PKEPPDGGTSZLBL-SKCNUYALSA-N	C27H44O	cholesta-7,24-dien-3-ol	5alpha-cholesta-7,24-dien-3beta-ol	InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-21,23-25,28H,6,8-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1		chebi:35348		cas	651-54-7;	;kegg	C05439;	;formula	C27H44O
chebi:76275				dTDP-alpha-D-fucofuranose(2-)		C[C@@H](O)[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]1O	InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(20)9(30-10)5-29-34(25,26)33-35(27,28)32-15-12(22)11(21)13(31-15)7(2)19/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11-,12-,13+,15-/m1/s1	NPFKVELMLMVECN-LEBCEQFGSA-L	thymidine 5'-[3-(alpha-D-fucofuranosyl) diphosphate]	dTDP-alpha-D-Fucf(2-)	C16H24N2O15P2	thymidine 5'-[3-(6-deoxy-alpha-D-galactofuranosyl) diphosphate]	546.31370	dTDP-alpha-D-fucofuranose				pmid	19019146;	;formula	C16H24N2O15P2
chebi:31183				alclofenac		InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)	3-Chloro-4-(2-propenyloxy)benzeneacetic acid	alclofenac	C11H11ClO3	[4-(allyloxy)-3-chlorophenyl]acetic acid	alclofenacum	226.65600	(4-Allyloxy-3-chlorphenyl)essigsaeure	alclofenaco	OC(=O)Cc1ccc(OCC=C)c(Cl)c1	ARHWPKZXBHOEEE-UHFFFAOYSA-N	[3-chloro-4-(prop-2-en-1-yloxy)phenyl]acetic acid		chebi:35618	chebi:25384		wikipedia	Alclofenac;	;kegg	D01252;	;formula	C11H11ClO3;	;cas	22131-79-9;	;patent	BE704368;	;pmid	241593	241596	19205	6141199	6103793	509935	24426	241595	241598	241603	236805	237493	7853459	4279126	6109575	7905004	18796	241600	241601	6106453	21068	241597	6120697	241602;	;reaxys	2116510
chebi:101585				(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-2-azetidinecarbonitrile		342.414	InChI=1S/C18H18N2O3S/c19-11-16-18(15-9-5-2-6-10-15)17(12-21)20(16)24(22,23)13-14-7-3-1-4-8-14/h1-10,16-18,21H,12-13H2/t16-,17-,18-/m1/s1	SEDZELNMUHOWSZ-KZNAEPCWSA-N	C1=CC=C(C=C1)CS(=O)(=O)N2[C@@H]([C@@H]([C@H]2C#N)C3=CC=CC=C3)CO	C18H18N2O3S				lincs	LSM-12948;	;formula	C18H18N2O3S
chebi:112824				N-[4-[4-[[1-oxo-2-(1-pyrrolidinyl)ethyl]amino]phenoxy]phenyl]-2-(1-pyrrolidinyl)acetamide		C1CCN(C1)CC(=O)NC2=CC=C(C=C2)OC3=CC=C(C=C3)NC(=O)CN4CCCC4	C24H30N4O3	422.521	TYFPXMFXJNYUAA-UHFFFAOYSA-N	InChI=1S/C24H30N4O3/c29-23(17-27-13-1-2-14-27)25-19-5-9-21(10-6-19)31-22-11-7-20(8-12-22)26-24(30)18-28-15-3-4-16-28/h5-12H,1-4,13-18H2,(H,25,29)(H,26,30)		chebi:35618		lincs	LSM-24234;	;formula	C24H30N4O3
chebi:16270		chebi:22737	chebi:13884	chebi:3039		benzoylagmatine		InChI=1S/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)	benzoylagmatine	234.29768	NC(=N)NCCCCNC(=O)c1ccccc1	N-(4-guanidinobutyl)benzamide	Benzoylagmatine	C12H18N4O	N-[4-(carbamimidamido)butyl]benzamide	ZRBMNUPECIGKKJ-UHFFFAOYSA-N				kegg	C02253;	;formula	C12H18N4O
chebi:15436		chebi:9903	chebi:15299	chebi:27255		uroporphyrin III		3,8,13,17-tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrapropionic acid	Uroporphyrin III	VZVFNUAIRVUCEW-UJJXFSCMSA-N	C40H38N4O16	3,8,13,17-tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrapropanoic acid	InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-	uroporphyrin III	OC(=O)CCc1c(CC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O	830.74708				cas	18273-06-8;	;kegg	C02469;	;formula	C40H38N4O16
chebi:79982				beta-D-Glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-glucuronosylproteoglycan		CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]1C(O)=O	572.44810	C20H30NO18				kegg	C15576;	;formula	C20H30NO18
chebi:103587				N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		InChI=1S/C30H45N3O7S/c1-21-18-33(22(2)20-34)30(35)27-17-24(31-41(36,37)26-13-11-25(38-6)12-14-26)10-15-28(27)40-23(3)9-7-8-16-39-29(21)19-32(4)5/h10-15,17,21-23,29,31,34H,7-9,16,18-20H2,1-6H3/t21-,22+,23-,29-/m1/s1	C30H45N3O7S	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C	IVNRRFOIDKKMKL-CPVANYHMSA-N	591.761		chebi:24995		lincs	LSM-14931;	;formula	C30H45N3O7S
chebi:82680				monounsaturated fatty acid anion		[O-]C([*])=O	monounsaturated fatty acid anions		chebi:2580		formula	
chebi:73364				8-OH-DPAT		InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3	8-Hydroxy-2-(di-n-propylamino)tetralin	C16H25NO	CCCN(CCC)C1CCc2cccc(O)c2C1	ASXGJMSKWNBENU-UHFFFAOYSA-N	7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol	247.37580				wikipedia	8-OH-DPAT;	;lincs	LSM-21609;	;formula	C16H25NO;	;cas	78950-78-4;	;pmid	23395768	23336054	23303072	23249525	23551660	235975627	22727480;	;reaxys	3546291
chebi:18058		chebi:7818	chebi:14708	chebi:44589	chebi:25740		oxamic acid		oxamic acid	89.05016	amino(oxo)acetic acid	C2H3NO3	Oxamate	Glycine, 2-oxo-	SOWBFZRMHSNYGE-UHFFFAOYSA-N	Oxalic monoamide	NC(=O)C(O)=O	InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)	Oxamic acid		chebi:35735		lincs	LSM-6631;	;kegg	C01444;	;pdbechem	OXM;	;formula	C2H3NO3;	;cas	471-47-6;	;drugbank	DB03940;	;pmid	24465604	23560609;	;reaxys	1743294
chebi:92515				LSM-2643		373.448	ALDXEYSYIRNXBH-IBGZPJMESA-N	C23H23N3O2	CC1=CC(=CC=C1)CN2C(=O)[C@@H]3CC4=C(C(N3C2=O)(C)C)NC5=CC=CC=C45	InChI=1S/C23H23N3O2/c1-14-7-6-8-15(11-14)13-25-21(27)19-12-17-16-9-4-5-10-18(16)24-20(17)23(2,3)26(19)22(25)28/h4-11,19,24H,12-13H2,1-3H3/t19-/m0/s1				lincs	LSM-2643;	;formula	C23H23N3O2
chebi:129050				[(1R,2aS,8bS)-2-[(2-chlorophenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol		C18H19ClN2O	C1[C@@H]2[C@@H]([C@@H](N2CC3=CC=CC=C3Cl)CO)C4=CC=CC=C4N1	InChI=1S/C18H19ClN2O/c19-14-7-3-1-5-12(14)10-21-16-9-20-15-8-4-2-6-13(15)18(16)17(21)11-22/h1-8,16-18,20,22H,9-11H2/t16-,17+,18+/m1/s1	KPOCFUKXMSWGQF-SQNIBIBYSA-N	314.810				lincs	LSM-40602;	;formula	C18H19ClN2O
chebi:93641				4-(7-butyl-1,5-dihydropyrrolo[2,3-b]pyrazin-6-ylidene)-1-cyclohexa-2,5-dienone		C16H17N3O	CCCCC1=C2C(=NC=CN2)NC1=C3C=CC(=O)C=C3	AYIIQABSVDIZSY-UHFFFAOYSA-N	InChI=1S/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,17H,2-4H2,1H3,(H,18,19)	267.326				lincs	LSM-4110;	;formula	C16H17N3O
chebi:70990				3-hydroxyadipyl-CoA(5-)		OTEACGAEDCIMBS-FOLKQPSDSA-I	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxylato-3-hydroxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	906.62000	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCC([O-])=O	InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t14?,15-,20-,21-,22+,26-/m1/s1	3-hydroxyadipyl-CoA	C27H39N7O20P3S				metacyc	3-HYDROXYADIPYL-COA;	;formula	C27H39N7O20P3S
chebi:18920				1,3-dinitro-1,2,3,4-tetrahydro-1,3,5-triazine		[O-][N+](=O)N1CN=CN(C1)[N+]([O-])=O	C3H5N5O4	VYWPLBFUPOGEQG-UHFFFAOYSA-N	1,3-dinitro-1,2,3,4-tetrahydro-1,3,5-triazine	175.10310	InChI=1S/C3H5N5O4/c9-7(10)5-1-4-2-6(3-5)8(11)12/h1H,2-3H2				beilstein	795549;	;um-bbd_compid	c0793;	;formula	C3H5N5O4
chebi:63206				N-butyl-N(2)-[(R)-2-hydroxy-2-phenylacetyl]-L-serinamide		InChI=1S/C15H22N2O4/c1-2-3-9-16-14(20)12(10-18)17-15(21)13(19)11-7-5-4-6-8-11/h4-8,12-13,18-19H,2-3,9-10H2,1H3,(H,16,20)(H,17,21)/t12-,13+/m0/s1	SCWCQCKFHVRGRW-QWHCGFSZSA-N	N-butyl-N(2)-[(2R)-2-hydroxy-2-phenylacetyl]-L-serinamide	294.34620	C15H22N2O4	CCCCNC(=O)[C@H](CO)NC(=O)[C@H](O)c1ccccc1		chebi:29347	chebi:35681		pmid	21425867;	;formula	C15H22N2O4
chebi:32537				acosamine		3-amino-2,3,6-trideoxy-L-xylo-hexose	WPJRFCZKZXBUNI-KVQBGUIXSA-N	InChI=1S/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/t4-,5+,6+/m0/s1	147.17236	3-Amino-2,3,6-trideoxy-L-arabino-hexose	[H]C([H])(C=O)[C@@]([H])(N)[C@]([H])(O)[C@]([H])(C)O	C6H13NO3				cas	41094-24-0;	;formula	C6H13NO3
chebi:57760				3-oxoglycyrrhetinate		QGWDYPREORDRIT-LPXJIFNVSA-M	3,11-dioxoolean-12-en-30-oate	[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O	InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1	467.66000	C30H43O4		chebi:35976		formula	C30H43O4
chebi:125035				cyclopropyl-[(1S,5R)-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone		C1CC1C(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CN=CN=C5	InChI=1S/C19H20N4O/c24-19(14-5-6-14)23-9-16-18(17(10-23)22-16)13-3-1-12(2-4-13)15-7-20-11-21-8-15/h1-4,7-8,11,14,16-18,22H,5-6,9-10H2/t16-,17+,18?	C19H20N4O	SURRSBGQMWTHJI-JWTNVVGKSA-N	320.389				lincs	LSM-36497;	;formula	C19H20N4O
chebi:127384				(2S)-4-[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-3-butyn-2-ol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@H](C)O)O[C@H]1CNC)[C@@H](C)CO	InChI=1S/C19H28N2O5S/c1-13-11-21(14(2)12-22)27(24,25)19-8-7-16(6-5-15(3)23)9-17(19)26-18(13)10-20-4/h7-9,13-15,18,20,22-23H,10-12H2,1-4H3/t13-,14-,15-,18-/m0/s1	BBRSVMSGZNDGOR-XSWJXKHESA-N	C19H28N2O5S	396.503		chebi:35618		lincs	LSM-38942;	;formula	C19H28N2O5S
chebi:128105				(6R,7S,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		447.527	COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCC5	IPPKAUYPGZFFKS-ARNLJNQMSA-N	C26H29N3O4	InChI=1S/C26H29N3O4/c1-33-21-12-10-20(11-13-21)27-26(32)28-14-22-25(23(16-30)29(22)24(31)15-28)19-8-6-18(7-9-19)17-4-2-3-5-17/h4,6-13,22-23,25,30H,2-3,5,14-16H2,1H3,(H,27,32)/t22-,23+,25-/m0/s1				lincs	LSM-39661;	;formula	C26H29N3O4
chebi:64520				phosphatidylcholine 36:4		GPCho(36:4)	C44H80NO8P	PC(36:4)	782.08170	phosphatidylcholine(36:4)	PC 36:4	[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O		chebi:57643		pmid	19347970;	;formula	C44H80NO8P
chebi:61575				alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		F-GM1	C62H106N3O35R	1468.53870	alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	FucGM1	Fucosyl-GM1	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactosyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucoside	(Gal)2 (GalNAc)1 (Glc)1 (LFuc)1 (Neu5Ac)1 (Cer)1	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO		chebi:24121	chebi:36542		kegg	G00166;	;pmid	1384262	16341241	26405107	11750045	11714535	8905401	7993838	8173336	8305235	8076384	10704706	7742477	1339041	1851663;	;formula	C62H106N3O35R
chebi:5931				insulin (human)		5793.54400	CC[C@@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CSSC[C@H]2NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)C(C)C)C(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CC(N)=O)C(O)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@H](C)O)C(O)=O)NC1=O)[C@H](C)O)[C@H](C)CC	YAJCHEVQCOHZDC-QMMNLEPNSA-N	C256H381N65O77S6	insulin (recombinant)	InChI=1S/C256H381N65O77S6/c1-29-130(23)202(311-190(337)103-258)250(391)315-200(128(19)20)246(387)286-158(75-82-197(347)348)216(357)281-154(70-77-186(261)333)220(361)306-181-115-402-403-116-182-241(382)303-176(110-323)238(379)293-161(88-122(7)8)224(365)294-167(95-139-53-61-145(328)62-54-139)227(368)282-153(69-76-185(260)332)217(358)289-160(87-121(5)6)222(363)283-157(74-81-196(345)346)219(360)301-173(101-188(263)335)233(374)297-169(97-141-57-65-147(330)66-58-141)230(371)307-180(240(381)302-174(254(395)396)102-189(264)336)114-401-400-113-179(213(354)272-106-191(338)277-152(72-79-194(341)342)215(356)280-150(51-42-84-270-256(266)267)211(352)271-107-192(339)278-165(93-137-46-36-32-37-47-137)226(367)296-166(94-138-48-38-33-39-49-138)229(370)298-170(98-142-59-67-148(331)68-60-142)236(377)318-205(134(27)326)253(394)321-85-43-52-184(321)244(385)284-151(50-40-41-83-257)221(362)319-206(135(28)327)255(397)398)309-247(388)199(127(17)18)314-234(375)163(90-124(11)12)291-228(369)168(96-140-55-63-146(329)64-56-140)295-223(364)159(86-120(3)4)288-209(350)132(25)276-214(355)156(73-80-195(343)344)285-245(386)198(126(15)16)313-235(376)164(91-125(13)14)292-232(373)172(100-144-105-269-119-275-144)300-237(378)175(109-322)279-193(340)108-273-212(353)178(112-399-404-117-183(308-242(181)383)243(384)317-204(133(26)325)251(392)304-177(111-324)239(380)316-203(131(24)30-2)249(390)310-182)305-225(366)162(89-123(9)10)290-231(372)171(99-143-104-268-118-274-143)299-218(359)155(71-78-187(262)334)287-252(393)207(208(265)349)320-248(389)201(129(21)22)312-210(351)149(259)92-136-44-34-31-35-45-136/h31-39,44-49,53-68,104-105,118-135,149-184,198-207,322-331H,29-30,40-43,50-52,69-103,106-117,257-259H2,1-28H3,(H2,260,332)(H2,261,333)(H2,262,334)(H2,263,335)(H2,264,336)(H2,265,349)(H,268,274)(H,269,275)(H,271,352)(H,272,354)(H,273,353)(H,276,355)(H,277,338)(H,278,339)(H,279,340)(H,280,356)(H,281,357)(H,282,368)(H,283,363)(H,284,385)(H,285,386)(H,286,387)(H,287,393)(H,288,350)(H,289,358)(H,290,372)(H,291,369)(H,292,373)(H,293,379)(H,294,365)(H,295,364)(H,296,367)(H,297,374)(H,298,370)(H,299,359)(H,300,378)(H,301,360)(H,302,381)(H,303,382)(H,304,392)(H,305,366)(H,306,361)(H,307,371)(H,308,383)(H,309,388)(H,310,390)(H,311,337)(H,312,351)(H,313,376)(H,314,375)(H,315,391)(H,316,380)(H,317,384)(H,318,377)(H,319,362)(H,320,389)(H,341,342)(H,343,344)(H,345,346)(H,347,348)(H,395,396)(H,397,398)(H4,266,267,270)/t130-,131-,132+,133+,134+,135+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,180+,181+,182-,183+,184+,198+,199+,200+,201+,202+,203+,204+,205+,206+,207+/m1/s1	Insulin recombinant	Insulin		chebi:15841	chebi:24533	chebi:25905		wikipedia	Insulin;	;kegg	D00085	C00723;	;formula	C256H381N65O77S6;	;cas	9004-10-8;	;drugbank	DB00030;	;pmid	22715632	22617471	22843207	22249812	8019699
chebi:64016				(2E,4Z)-2-hydroxymuconate(2-)		InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+	156.09300	(2Z,4E)-5-hydroxyhexa-2,4-dienedioate	JBEBGTMCZIGUTK-HSFFGMMNSA-L	C6H4O5	2-hydroxy-cis,cis-muconate	O\\C(=C\\C=C/C([O-])=O)C([O-])=O	(2E,4Z)-2-hydroxyhexa-2,4-dienedioate		chebi:28965		kegg	C02501;	;metacyc	CPD-8720;	;formula	C6H4O5
chebi:62333				[4)-alpha-L-GulpNAc3NAcA-(1->4)-betaManpNAc3NAcA-(1->]n		[->4)-alpha-L-GulpNAc3NAcA-(1->4)-betaManpNAc3NAcA-(1->]n	(C20H28N4O12)n				pmid	18950750	20357953;	;formula	(C20H28N4O12)n
chebi:104464				2-methoxy-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C20H31N3O5/c1-13-9-21-14(2)11-28-17-7-6-15(22-19(24)12-26-4)8-16(17)20(25)23(3)10-18(13)27-5/h6-8,13-14,18,21H,9-12H2,1-5H3,(H,22,24)/t13-,14+,18+/m0/s1	393.478	C20H31N3O5	JPYQBBUSLGAIKR-PMUMKWKESA-N	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-15828;	;formula	C20H31N3O5
chebi:50361				ketolactone		ketolactones	ketolactone		chebi:3992	chebi:25000		formula	
chebi:49188				2-methyl-branched fatty aldehyde		2-methyl-branched fatty aldehydes	[H]C(=O)C(C)[*]	C3H5OR	2-methyl-branched fatty aldehyde	alpha-methyl fatty aldehyde	57.07120	alpha-methyl fatty aldehydes		chebi:35746		formula	C3H5OR
chebi:90112				Guinee green B		[Na+].C/1(=C(/C2=CC=C(C=C2)N(CC)CC3=CC(=CC=C3)S([O-])(=O)=O)\\C4=CC=CC=C4)\\C=C/C(=[N+](\\CC5=CC(=CC=C5)S([O-])(=O)=O)/CC)/C=C1	C.I. Acid Green 3	C37H35N2NaO6S2	XKTMIJODWOEBKO-UHFFFAOYSA-M	FD and C green No. 1	InChI=1S/C37H36N2O6S2.Na/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);/q;+1/p-1	sodium 3-[(ethyl{4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}azaniumyl)methyl]benzene-1-sulfonate	guinea green B	690.807	guinia green B	C.I. Food Green 1	C.I. Acid Green 3, sodium salt	C.I. Acid Green 3, monosodium salt	C.I. 42085	Acid green 3	Guinee green				cas	4680-78-8;	;reaxys	18635422	5716108;	;formula	C37H35N2NaO6S2;	;pmid	2673559
chebi:29864		chebi:14574	chebi:25163		mannitol		mannitol	C6H14O6		chebi:24583		wikipedia	Mannitol;	;pmid	24374122	24269997	24861101	24323504;	;formula	C6H14O6
chebi:63302				dTDP-3-dehydro-6-deoxy-alpha-D-galactose		thymidine 5'-{3-[6-deoxy-alpha-D-xylo-hexopyranosyl] dihydrogen diphosphate}	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(=O)[C@H]1O	InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11+,13-,15-/m1/s1	GTUIYEAZCHHLMA-FFPQXXRNSA-N	dTDP-6-deoxy-D-xylohex-3-ulose	C16H24N2O15P2	546.31370	dTDP-3-dehydro-6-deoxy-alpha-D-galactopyranose				pmid	12740380;	;formula	C16H24N2O15P2
chebi:129892				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		585.522	SPNWIHHPPMUGLU-HIRWGAFWSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	InChI=1S/C30H34Cl2N4O4/c1-19-15-36(20(2)18-37)29(38)14-23-13-24(34-30(39)22-8-10-33-11-9-22)5-7-27(23)40-28(19)17-35(3)16-21-4-6-25(31)26(32)12-21/h4-13,19-20,28,37H,14-18H2,1-3H3,(H,34,39)/t19-,20-,28+/m1/s1	C30H34Cl2N4O4		chebi:25529		lincs	LSM-41443;	;formula	C30H34Cl2N4O4
chebi:83140				(S)-penthiopyrad		CC(C)C[C@H](C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F	1-methyl-N-{2-[(2S)-4-methylpentan-2-yl]-3-thienyl}-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide	PFFIDZXUXFLSSR-JTQLQIEISA-N	InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23)/t10-/m0/s1	359.41000	C16H20F3N3OS		chebi:83138		reaxys	12376368;	;formula	C16H20F3N3OS
chebi:110448				N-[(1S,3R,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-methoxyacetamide		C26H30N2O6	InChI=1S/C26H30N2O6/c1-32-15-24(30)27-18-6-7-22-20(10-18)21-11-19(33-23(14-29)26(21)34-22)12-25(31)28-9-8-16-4-2-3-5-17(16)13-28/h2-7,10,19,21,23,26,29H,8-9,11-15H2,1H3,(H,27,30)/t19-,21-,23+,26+/m1/s1	466.527	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)N4CCC5=CC=CC=C5C4	HQMAMEQBJJAPDJ-BCHMZHATSA-N				lincs	LSM-21895;	;formula	C26H30N2O6
chebi:110578				N-[(4S,7S,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		ZNOAHICTVVWKDV-PBPSECFOSA-N	InChI=1S/C26H34N4O6/c1-15-12-30(25(32)18-6-7-18)16(2)14-35-22-9-8-19(27-24(31)21-10-17(3)36-28-21)11-20(22)26(33)29(4)13-23(15)34-5/h8-11,15-16,18,23H,6-7,12-14H2,1-5H3,(H,27,31)/t15-,16-,23+/m0/s1	C26H34N4O6	498.572	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4		chebi:24995		lincs	LSM-22023;	;formula	C26H34N4O6
chebi:7856				oxybutynin		4-Diethylamino-2-butynyl alpha-phenylcyclohexaneglycolate	357.48648	XIQVNETUBQGFHX-UHFFFAOYSA-N	oxibutinina	Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, 4-(diethylamino)-2-butynyl ester	oxybutynine	4-Diethylamino-2-butinyl alpha-cyclohexylmandelat	4-(Diethylamino)-2-butynyl alpha-phenylcyclohexaneglycolic acid ester	Oxybutynin	CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1	4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)phenylacetate	C22H31NO3	InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3	oxybutynin	Cyclohexaneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester	oxybutyninum		chebi:47622	chebi:73474	chebi:32876	chebi:26878		wikipedia	Oxybutynin;	;cas	5633-20-5;	;lincs	LSM-5111;	;kegg	D00465	C07360;	;formula	C22H31NO3;	;drugbank	DB01062;	;beilstein	2707356;	;patent	GB940540
chebi:115133				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		InChI=1S/C29H36N4O5S/c1-21-17-33(18-24-10-8-9-15-30-24)22(2)20-38-27-14-13-23(31-39(35,36)25-11-6-5-7-12-25)16-26(27)29(34)32(3)19-28(21)37-4/h5-16,21-22,28,31H,17-20H2,1-4H3/t21-,22-,28-/m1/s1	552.687	C29H36N4O5S	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=N4	GRFOSLOREGQSPJ-DQCZWYHMSA-N		chebi:24995		lincs	LSM-26594;	;formula	C29H36N4O5S
chebi:7820				oxandrolone		17beta-hydroxy-17alpha-methyl-2-oxa-5alpha-androstan-3-one	C19H30O3	oxandrolonum	InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1	[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4(C)O)[C@@]1(C)COC(=O)C2	oxandrolone	Oxandrolone	306.43970	QSLJIVKCVHQPLV-PEMPUTJUSA-N	oxandrolona		chebi:47788		beilstein	5480667;	;drugbank	DB00621;	;kegg	D00462;	;wikipedia	Oxandrolone;	;formula	C19H30O3
chebi:78953				(2E,10R)-10-hydroxyundec-2-enoic acid		InChI=1S/C11H20O3/c1-10(12)8-6-4-2-3-5-7-9-11(13)14/h7,9-10,12H,2-6,8H2,1H3,(H,13,14)/b9-7+/t10-/m1/s1	200.27470	(2E,10R)-10-hydroxy-2-hendecenoic acid	C11H20O3	OVBXHXJXSMZLSA-TTZKWOQHSA-N	(2E,10R)-10-hydroxyundec-2-enoic acid	CC(O)CCCCCC\\C=C\\C(O)=O		chebi:79020	chebi:78954	chebi:59554	chebi:131869		formula	C11H20O3
chebi:90256				2-naphthyl alpha-D-glucoside		2-Naphthyl alpha-D-glucopyranoside	C16H18O6	2-Naphthylglucoside	InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13-,14+,15-,16+/m1/s1	MWHKPYATGMFFPI-LJIZCISZSA-N	naphthalen-2-yl alpha-D-glucopyranoside	306.311	O1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC=2C=C3C=CC=CC3=CC2)O)O)O)CO		chebi:22390		cas	25320-79-0;	;reaxys	89062;	;formula	C16H18O6
chebi:4640				diphenylamine		C12H11N	N(c1ccccc1)c1ccccc1	N,N-diphenylamine	N-phenylaniline	169.22248	DMBHHRLKUKUOEG-UHFFFAOYSA-N	C6H5-NH-C6H5	(phenylamino)benzene	anilinobenzene	DPA	InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H	N-phenylbenzenamine	Diphenylamine				wikipedia	Diphenylamine;	;pesticides	diphenylamine;	;kegg	C11016;	;hmdb	HMDB32562;	;gmelin	67833;	;formula	C12H11N;	;cas	122-39-4;	;beilstein	508755;	;metacyc	CPD-9937;	;pmid	8192920	23311914	23200380	6446435	16172927	16336182;	;reaxys	508755
chebi:98930				(2S,3R,4R)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-yl-1-azetidinecarboxamide		InChI=1S/C23H29N3O2/c1-16(2)25-23(28)26-20(14-24)22(21(26)15-27)19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h10-13,16-17,20-22,27H,3-7,15H2,1-2H3,(H,25,28)/t20-,21+,22-/m1/s1	C23H29N3O2	FHQNTJUBGIRGFL-BHIFYINESA-N	CC(C)NC(=O)N1[C@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C#CC3CCCCC3)CO	379.496				lincs	LSM-10309;	;formula	C23H29N3O2
chebi:103482				3-cyclohexyl-1-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		STZYNHZFNFWBAK-ZASNTINBSA-N	InChI=1S/C33H55N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24-,25+,30-/m1/s1	C33H55N5O6	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	617.821		chebi:24995		lincs	LSM-14826;	;formula	C33H55N5O6
chebi:78312				5,10-dihydrophenazine-1-carboxylate		RWCXEOMFBZOODX-UHFFFAOYSA-M	5,10-dihydrophenazine-1-carboxylate	C13H9N2O2	225.22330	InChI=1S/C13H10N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7,14-15H,(H,16,17)/p-1	[O-]C(=O)c1cccc2Nc3ccccc3Nc12	5,10-dihydrophenazine 1-carboxylate		chebi:35757		metacyc	CPD-12874;	;formula	C13H9N2O2;	;pmid	19339241
chebi:71992				fisetin(1-)		XHEFDIBZLJXQHF-UHFFFAOYSA-M	285.22840	InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H/p-1	Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c([O-])c2=O	C15H9O6				metacyc	CPD-13503;	;formula	C15H9O6
chebi:5557				guanethidine		InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)	Azocine, 1-(2-guanidinoethyl)octahydro-	Guanethidine	guanethidinum	2-(1-N,N-Heptamethyleneimino)ethylguanidine	2-(1'-Azacyclooctyl)ethylguanidine	C10H22N4	Heptamethylenimine, 1-(2-guanidinoethyl)-	guanetidina	(2-(Octahydro-1-azocinyl)ethyl)guanidine	NC(=N)NCCN1CCCCCCC1	1-(2-azocan-1-ylethyl)guanidine	guanethidine	198.30850	N-(2-Perhydroazocin-1-ylethyl)guanidine	ACGDKVXYNVEAGU-UHFFFAOYSA-N	Guanidine, (2-(hexahydro-1(2H)-azocinyl)ethyl)-				wikipedia	Guanethidine;	;cas	55-65-2;	;lincs	LSM-6719;	;kegg	D08030	C07036;	;hmdb	HMDB15301;	;formula	C10H22N4;	;patent	US2928829;	;beilstein	1343950;	;drugbank	DB01170;	;pmid	13873008	13690338	13824829;	;reaxys	1343950
chebi:39262				phenoxyphenol		phenoxyphenol	C12H10O2				formula	C12H10O2
chebi:97002				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	DMKVVNQLOZTLAB-SPEDKVCISA-N	C24H34F3N5O3	497.555	InChI=1S/C24H34F3N5O3/c1-17-12-31(18(2)15-33)23(34)5-4-10-32-21(11-28-29-32)16-35-22(17)14-30(3)13-19-6-8-20(9-7-19)24(25,26)27/h6-9,11,17-18,22,33H,4-5,10,12-16H2,1-3H3/t17-,18-,22-/m0/s1		chebi:24995		lincs	LSM-8381;	;formula	C24H34F3N5O3
chebi:9150		chebi:45577		simvastatin		Simvastatine	C25H38O5	MK-733	RYMZZMVNJRMUDD-HGQWONQESA-N	Zocor	Simvastatinum	Simvastatin	(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate	418.56620	2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(2-((1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthyl)ethyl)tetrahydro-4-hydroxy-2H-pyran-2-one	simvastatin	CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12	InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1	Simvastatina		chebi:18946	chebi:35748		wikipedia	Simvastatin;	;beilstein	4768037;	;lincs	LSM-2492;	;kegg	D00434;	;formula	C25H38O5;	;drugbank	DB00641;	;cas	79902-63-9;	;patent	EP33538	US4444784;	;pmid	18936176	12827636	18688862	14973129	18199328	14561068	11336576
chebi:103160				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-methyl-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=O)C=CC=C3[C@H]2N1C)CO	MRYDESPSWZCGBB-HKCMKHECSA-N	305.373	InChI=1S/C16H23N3O3/c1-3-7-17-16(22)15-11(9-20)10-8-19-12(14(10)18(15)2)5-4-6-13(19)21/h4-6,10-11,14-15,20H,3,7-9H2,1-2H3,(H,17,22)/t10-,11-,14+,15-/m1/s1	C16H23N3O3		chebi:22475		lincs	LSM-14505;	;formula	C16H23N3O3
chebi:127788				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		INBITKGVNBCCNN-OSYMNAPVSA-N	C34H43N5O6	617.736	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	InChI=1S/C34H43N5O6/c1-23-20-39(24(2)22-40)34(43)29-19-28(37-32(41)26-10-14-35-15-11-26)8-9-30(29)45-25(3)7-5-6-18-44-31(23)21-38(4)33(42)27-12-16-36-17-13-27/h8-17,19,23-25,31,40H,5-7,18,20-22H2,1-4H3,(H,37,41)/t23-,24-,25-,31-/m0/s1		chebi:24995		lincs	LSM-39344;	;formula	C34H43N5O6
chebi:98952				N-(cyclohexylmethyl)-2-[(2S,3S,6S)-3-[[(3-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		C22H30FN3O4	PGYGWAGYUXBZHY-HSALFYBXSA-N	419.491	C1CCC(CC1)CNC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)NC3=CC(=CC=C3)F	InChI=1S/C22H30FN3O4/c23-16-7-4-8-17(11-16)25-22(29)26-19-10-9-18(30-20(19)14-27)12-21(28)24-13-15-5-2-1-3-6-15/h4,7-11,15,18-20,27H,1-3,5-6,12-14H2,(H,24,28)(H2,25,26,29)/t18-,19+,20-/m1/s1				lincs	LSM-10331;	;formula	C22H30FN3O4
chebi:74110				N-undecylundecan-1-amine		N-undecylundecan-1-amine	CCCCCCCCCCCNCCCCCCCCCCC	NKGSHSILLGXYDW-UHFFFAOYSA-N	C22H47N	InChI=1S/C22H47N/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h23H,3-22H2,1-2H3	325.61530	di-N-undecylamine		chebi:50981		reaxys	1770479;	;formula	C22H47N
chebi:60202				D-glycero-beta-D-manno-heptose 7-phosphate		7-O-phosphono-D-glycero-beta-D-manno-heptopyranose	290.16180	InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7-/m1/s1	[H][C@@]1(O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O	D-glycero-beta-D-manno-heptose 7-(dihydrogen phosphate)	SDADNVAZGVDAIM-ZUHYCWGWSA-N	(5R)-5-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]-beta-D-lyxopyranose	C7H15O10P		chebi:28723		formula	C7H15O10P
chebi:108899				1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		InChI=1S/C28H40N4O4/c1-19(2)29-28(35)30-24-11-12-25-23(13-24)14-27(34)32(21(4)18-33)15-20(3)26(36-25)17-31(5)16-22-9-7-6-8-10-22/h6-13,19-21,26,33H,14-18H2,1-5H3,(H2,29,30,35)/t20-,21+,26-/m1/s1	C28H40N4O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC=CC=C3)[C@@H](C)CO	496.643	ZPQZMRPPCAYKJS-YZIHRLCOSA-N				lincs	LSM-20298;	;formula	C28H40N4O4
chebi:86666				lignin cw compound-1007		C33H34O12	IQKRBXHYRLCDBB-FOWTUZBSSA-N	CC(=O)OCC(C(C=1C=CC(=C(C1)OC)OC(C)=O)OC(\\C=C\\C=2C=CC(=C(C2)OC)OC(C)=O)=O)OC3=CC=CC=C3OC	InChI=1S/C33H34O12/c1-20(34)41-19-31(44-26-10-8-7-9-25(26)38-4)33(24-13-15-28(43-22(3)36)30(18-24)40-6)45-32(37)16-12-23-11-14-27(42-21(2)35)29(17-23)39-5/h7-18,31,33H,19H2,1-6H3/b16-12+	622.205026528				formula	C33H34O12
chebi:29412				oxonium		XLYOFNOQVPJJNP-UHFFFAOYSA-O	Hydronium ion	oxonium	H3O(+)	[H][O+]([H])[H]	trihydridooxygen(1+)	H3O	[OH3](+)	aquahydrogen(1+)	Hydronium cation	InChI=1S/H2O/h1H2/p+1	oxidanium	19.02322				cas	13968-08-6;	;gmelin	141;	;molbase	1646;	;formula	H3O
chebi:48454				triphenylsulfonium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate		InChI=1S/C18H15S.C12H14F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h1-15H;6-8H,1-5H2,(H,17,18,19)/q+1;/p-1	586.66853	triphenylsulfonium 1,1-difluoro-2-oxo-2-[(4-oxoadamantan-1-yl)oxy]ethanesulfonate	C30H28F2O6S2	BAHMOGUQNNDZRT-UHFFFAOYSA-M	c1ccc(cc1)[S+](c1ccccc1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2				patent	EP1873143;	;formula	C30H28F2O6S2
chebi:92000				1-pyrrolidinyl-[1-[(2,3,4-trimethoxyphenyl)methyl]-3-piperidinyl]methanone		InChI=1S/C20H30N2O4/c1-24-17-9-8-15(18(25-2)19(17)26-3)13-21-10-6-7-16(14-21)20(23)22-11-4-5-12-22/h8-9,16H,4-7,10-14H2,1-3H3	362.464	QTBFTOLJMPSXCU-UHFFFAOYSA-N	COC1=C(C(=C(C=C1)CN2CCCC(C2)C(=O)N3CCCC3)OC)OC	C20H30N2O4				lincs	LSM-1970;	;formula	C20H30N2O4
chebi:64225				(3R,6R)-6-hydroxy-3-isopropenylheptanoate		C10H17O3	NQYDFAGFKCSWGI-RKDXNWHRSA-M	(3R,6R)-6-hydroxy-3-isopropenylheptanoate(1-)	InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8-,9-/m1/s1	(3R,6R)-6-hydroxy-3-isopropenylheptanoate	(3R,6R)-6-hydroxy-3-(prop-1-en-2-yl)heptanoate	C[C@@H](O)CC[C@H](CC([O-])=O)C(C)=C	185.24020		chebi:64224		pmid	11157238;	;formula	C10H17O3;	;metacyc	CPD-10047
chebi:43830				3,7-bis(dimethylamino)phenothiazin-5-ium		methylene blue cation	RBTBFTRPCNLSDE-UHFFFAOYSA-N	284.40034	C16H18N3S	CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C	InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1	3,7-bis(dimethylamino)phenothiazin-5-ium				pdbechem	MBT;	;formula	C16H18N3S;	;beilstein	3594217;	;drugbank	DB08167;	;reaxys	3594217;	;lincs	LSM-4555
chebi:67754				(-)-duryne		C30H48O2	O[C@H](\\C=C\\CCCCCCCCC\\C=C/CCCCCCCCC\\C=C\\[C@@H](O)C#C)C#C	InChI=1S/C30H48O2/c1-3-29(31)27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30(32)4-2/h1-2,5-6,25-32H,7-24H2/b6-5-,27-25+,28-26+/t29-,30-/m0/s1	440.70090	(3R,4E,15Z,26E,28R)-triaconta-4,15,26-triene-1,29-diyne-3,28-diol	XFALGIQXDHGEPT-OLJSRXJXSA-N		chebi:73477	chebi:59831	chebi:35681		reaxys	8074208;	;formula	C30H48O2;	;pmid	21534590
chebi:90453				1,2-dioctanoyl-3-beta-D-galactosyl-sn-glycerol		InChI=1S/C25H46O10/c1-3-5-7-9-11-13-20(27)32-16-18(34-21(28)14-12-10-8-6-4-2)17-33-25-24(31)23(30)22(29)19(15-26)35-25/h18-19,22-26,29-31H,3-17H2,1-2H3/t18-,19-,22+,23+,24-,25-/m1/s1	O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC[C@@H](COC(CCCCCCC)=O)OC(CCCCCCC)=O)O)O)O)CO	506.628	C25H46O10	1,2-dioctanoyl-3-O-beta-D-galactosyl-sn-glycerol	UWAHGIGEXYIXRH-IPMCVVNUSA-N	1,2-di-O-octanoyl-3-O-beta-D-galactopyranosyl-sn-glycerol	(2S)-3-(beta-D-galactopyranosyloxy)propane-1,2-diyl dioctanoate		chebi:17615		pmid	20083229;	;formula	C25H46O10
chebi:79325				glucoerucin		[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/CCCCSC	4-Methylthiobutyl glucosinolate	1-S-[(1Z)-5-(methylsulfanyl)-N-(sulfooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose	421.511	InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1	C12H23NO9S3	GKUMMDFLKGFCKH-AHMUMSBHSA-N		chebi:16385	chebi:79322		kegg	C08409;	;hmdb	HMDB38403;	;formula	C12H23NO9S3;	;cas	21973-56-8;	;pmid	24176362	24170324	24444907;	;knapsack	C00007344;	;reaxys	53421
chebi:98303				N-[(1R,3S,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-pyridin-4-ylacetamide		ZUSAVEKAEPAMKG-VPCZVLKOSA-N	513.585	C30H31N3O5	InChI=1S/C30H31N3O5/c34-18-27-30-25(15-23(37-27)16-29(36)33-12-9-20-3-1-2-4-21(20)17-33)24-14-22(5-6-26(24)38-30)32-28(35)13-19-7-10-31-11-8-19/h1-8,10-11,14,23,25,27,30,34H,9,12-13,15-18H2,(H,32,35)/t23-,25-,27+,30+/m0/s1	C1CN(CC2=CC=CC=C21)C(=O)C[C@@H]3C[C@@H]4[C@H]([C@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)CC6=CC=NC=C6				lincs	LSM-9682;	;formula	C30H31N3O5
chebi:34735				edifenphos		Phosphorodithioic acid, O-ethyl-S,S-diphenyl ester	O-ethyl S,S-diphenyl phosphorodithioate	EDDP	310.37100	BAY 78418	InChI=1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3	Bayer 78418	Edifenphos	Ediphenophos	O-Ethyl-S,S-diphenyl dithiophosphate	CCOP(=O)(Sc1ccccc1)Sc1ccccc1	AWZOLILCOUMRDG-UHFFFAOYSA-N	C14H15O2PS2				pesticides	edifenphos;	;kegg	C14436;	;hmdb	HMDB31781;	;formula	C14H15O2PS2;	;cas	17109-49-8;	;pmid	8360628	25129879	9536649	15198308	6836611	977919;	;reaxys	1988797
chebi:17378		chebi:39973	chebi:4186	chebi:21025	chebi:12982		D-glyceraldehyde		D-aldotriose	D-(+)-glyceraldehyde	C3H6O3	D-glycerose	D-glyceraldehyde	GLYCERALDEHYDE	(2R)-2,3-dihydroxypropanal	MNQZXJOMYWMBOU-VKHMYHEASA-N	D-2,3-dihydroxypropionaldehyde	InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1	D-Glyceraldehyde	D-2,3-dihydroxypropanal	[H]C(=O)[C@H](O)CO	90.07794		chebi:5445		cas	453-17-8	367-47-5;	;pdbechem	3GR;	;kegg	C00577;	;ymdb	YMDB00575;	;formula	C3H6O3;	;beilstein	1720474	5726453;	;reaxys	1720474;	;ecmdb	ECMDB01051
chebi:107020				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C23H39N3O6S	GOTBAIXNEHVFNA-IDVKNYFZSA-N	485.639	InChI=1S/C23H39N3O6S/c1-16-14-26(17(2)15-27)23(28)20-12-19(25-33(5,29)30)9-10-21(20)32-18(3)8-6-7-11-31-22(16)13-24-4/h9-10,12,16-18,22,24-25,27H,6-8,11,13-15H2,1-5H3/t16-,17-,18-,22+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-18374;	;formula	C23H39N3O6S
chebi:96183				4-[(4S,5R)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-2-methyl-3-butyn-2-ol		DFIFSWMEHHNDQD-DFIYOIEZSA-N	518.643	C27H35FN2O5S	InChI=1S/C27H35FN2O5S/c1-19-15-30(20(2)18-31)36(33,34)26-11-8-21(12-13-27(3,4)32)14-24(26)35-25(19)17-29(5)16-22-6-9-23(28)10-7-22/h6-11,14,19-20,25,31-32H,15-18H2,1-5H3/t19-,20+,25-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)(C)O)O[C@H]1CN(C)CC3=CC=C(C=C3)F)[C@H](C)CO				lincs	LSM-7562;	;formula	C27H35FN2O5S
chebi:103625				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		596.759	JZEVKSWSVNZKOH-XZSZPMDUSA-N	C33H48N4O6	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24-,25-,30-/m0/s1		chebi:24995		lincs	LSM-14969;	;formula	C33H48N4O6
chebi:121120				1-(1,3-benzodioxol-5-yl)-3-[4-[(5-methyl-3-isoxazolyl)sulfamoyl]phenyl]urea		GGHKPDJHPHDKCP-UHFFFAOYSA-N	416.410	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)NC3=CC4=C(C=C3)OCO4	C18H16N4O6S	InChI=1S/C18H16N4O6S/c1-11-8-17(21-28-11)22-29(24,25)14-5-2-12(3-6-14)19-18(23)20-13-4-7-15-16(9-13)27-10-26-15/h2-9H,10H2,1H3,(H,21,22)(H2,19,20,23)		chebi:35358		lincs	LSM-32563;	;formula	C18H16N4O6S
chebi:99004				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(3-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CN=CC=C5	481.542	InChI=1S/C26H31N3O6/c30-15-23-25-21(11-19(34-23)12-24(31)28-14-16-2-1-7-27-13-16)20-10-18(3-4-22(20)35-25)29-26(32)17-5-8-33-9-6-17/h1-4,7,10,13,17,19,21,23,25,30H,5-6,8-9,11-12,14-15H2,(H,28,31)(H,29,32)/t19-,21+,23-,25-/m1/s1	UAPJRYKULVRBJS-RIPRBREISA-N	C26H31N3O6				lincs	LSM-10383;	;formula	C26H31N3O6
chebi:82416				Chloroacetonitrile		RENMDAKOXSCIGH-UHFFFAOYSA-N	ClCC#N	75.49700	InChI=1S/C2H2ClN/c3-1-2-4/h1H2	C2H2ClN		chebi:18379		cas	107-14-2;	;kegg	C19360;	;formula	C2H2ClN
chebi:120903				2-amino-3-methyl-7-(2-phenylethyl)-5H-pteridine-4,6-dione		HRJLWHUNBAQPEX-UHFFFAOYSA-N	C15H15N5O2	InChI=1S/C15H15N5O2/c1-20-14(22)11-12(19-15(20)16)17-10(13(21)18-11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,18,21)(H2,16,17,19)	CN1C(=O)C2=C(N=C(C(=O)N2)CCC3=CC=CC=C3)N=C1N	297.312				lincs	LSM-32346;	;formula	C15H15N5O2
chebi:57839				3-dehydro-2-deoxy-D-gluconate		3-dehydro-2-deoxy-D-gluconate	3-dehydro-2-deoxy-D-gluconate cation	C6H9O6	OC[C@@H](O)[C@@H](O)C(=O)CC([O-])=O	3-dehydro-2-deoxy-D-gluconate(1-)	2-deoxy-D-erythro-hex-3-ulosonate	177.13210	CNLFCQPCBQQMHK-XINAWCOVSA-M	InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/p-1/t4-,6+/m1/s1		chebi:33721		formula	C6H9O6
chebi:118619				N-[(2R,3S,6S)-6-[2-[4-(4-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-methylbenzenesulfonamide		CC1=CC=CC=C1S(=O)(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCN3C=C(N=N3)C4=CC=C(C=C4)F	KDMIEVSCRLGCNO-ONTIZHBOSA-N	InChI=1S/C23H27FN4O4S/c1-16-4-2-3-5-23(16)33(30,31)26-20-11-10-19(32-22(20)15-29)12-13-28-14-21(25-27-28)17-6-8-18(24)9-7-17/h2-9,14,19-20,22,26,29H,10-13,15H2,1H3/t19-,20-,22-/m0/s1	C23H27FN4O4S	474.550				lincs	LSM-30068;	;formula	C23H27FN4O4S
chebi:51952				DY-636		C38H45N2NaO9S2	InChI=1S/C38H46N2O9S2.Na/c1-37(2,3)33-23-25(29-22-26-11-7-18-39-19-8-12-28(35(26)39)36(29)49-33)10-5-13-32-38(4,17-6-14-34(41)42)30-24-27(51(46,47)48)15-16-31(30)40(32)20-9-21-50(43,44)45;/h5,10,13,15-16,22-24H,6-9,11-12,14,17-21H2,1-4H3,(H2-,41,42,43,44,45,46,47,48);/q;+1/p-1	sodium 2-[3-(11-tert-butyl-2,3,6,7-tetrahydro-1H,5H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-12-ium-9-yl)prop-2-en-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	760.89200	[Na+].[H]C(=C([H])c1cc([o+]c2c3CCCN4CCCc(cc12)c34)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O	SJHLXOGLOWIVBY-UHFFFAOYSA-M				formula	C38H45N2NaO9S2
chebi:46874		chebi:13239	chebi:22441	chebi:10209		alpha-amino acid ester		NC([*])C(=O)O[*]	alpha-amino acid esters	alpha-Amino acid ester	C2H3NO2R2		chebi:46668		kegg	C03317;	;formula	C2H3NO2R2
chebi:27842		chebi:18639	chebi:291		sulfoglucobrassicin		C16H20N2O12S3	1-S-[2-(1-sulfo-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose	528.53100	(N-Sulfoindol-3-yl)methylglucosinolate	glucobrassicin-1-sulfonate	JZFQZINWXSEVSO-JZYAIQKZSA-N	InChI=1S/C16H20N2O12S3/c19-7-11-13(20)14(21)15(22)16(29-11)31-12(17-30-33(26,27)28)5-8-6-18(32(23,24)25)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-22H,5,7H2,(H,23,24,25)(H,26,27,28)/t11-,13-,14+,15-,16+/m1/s1	OC[C@H]1O[C@@H](SC(Cc2cn(c3ccccc23)S(O)(=O)=O)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O		chebi:79364		cas	29702-28-1;	;kegg	C08428;	;knapsack	C00001489;	;pmid	16658130;	;formula	C16H20N2O12S3
chebi:46087				6-[(4-aminobenzyl)amino]-2,3,4,5-tetrahydropyridinium		C12H18N3	FWTCHDHYLQERRE-UHFFFAOYSA-O	204.29140	Nc1ccc(CNC2=[NH+]CCCC2)cc1	6-[(4-aminobenzyl)amino]-2,3,4,5-tetrahydropyridinium	InChI=1S/C12H17N3/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h4-7H,1-3,8-9,13H2,(H,14,15)/p+1				pdb	1F3D;	;pmid	10963661;	;formula	C12H18N3
chebi:118198				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide		498.636	InChI=1S/C27H34N2O5S/c1-20-7-10-24(11-8-20)35(32,33)28-25-12-9-23(34-26(25)19-30)18-27(31)29-15-13-22(14-16-29)17-21-5-3-2-4-6-21/h2-12,22-23,25-26,28,30H,13-19H2,1H3/t23-,25+,26-/m1/s1	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	BTASCBMIIFGVQJ-DMTNHVFBSA-N	C27H34N2O5S				lincs	LSM-29647;	;formula	C27H34N2O5S
chebi:82388				para-Anisidine		InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3	1-Amino-4-methoxybenzene	COc1ccc(N)cc1	123.15250	C7H9NO	BHAAPTBBJKJZER-UHFFFAOYSA-N		chebi:51683		cas	104-94-9;	;kegg	C19326;	;formula	C7H9NO
chebi:37946		chebi:34728	chebi:32705		dopamine 3-O-sulfate		5-(2-aminoethyl)-2-hydroxyphenyl hydrogen sulfate	Dopamine 3-sulfate	[5-(2-aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid	OS(OC1=C(C=CC(=C1)CCN)O)(=O)=O	4-(2-aminoethyl)-1,2-benzenediol 2-(hydrogen sulfate)	NZKRYJGNYPYXJZ-UHFFFAOYSA-N	dopamine 3-monosulfate	C8H11NO5S	InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)	233.243	Dopamine 3-O-sulfate		chebi:37919		pmid	571950	17548063	4055948	938583	6496664	1195131;	;cas	51317-41-0;	;lincs	LSM-37139;	;kegg	C13690;	;hmdb	HMDB06275;	;formula	C8H11NO5S	233.243;	;beilstein	2738155;	;metacyc	CPD-7649;	;reaxys	2738155
chebi:131093				[(1S)-7-methoxy-1'-(3-pyridinylmethyl)-2-(2-thiazolylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)CC5=CN=CC=C5)CC6=NC=CS6)CO	DHJIUPKAKMQMKH-HSZRJFAPSA-N	C27H31N5O2S	InChI=1S/C27H31N5O2S/c1-34-20-4-5-21-22(13-20)30-26-23(17-33)32(16-24-29-9-12-35-24)18-27(25(21)26)6-10-31(11-7-27)15-19-3-2-8-28-14-19/h2-5,8-9,12-14,23,30,33H,6-7,10-11,15-18H2,1H3/t23-/m1/s1	489.634				lincs	LSM-42641;	;formula	C27H31N5O2S
chebi:90452				lysophosphatidylethanolamine 16:0		Lysophosphatidylethanolamine(16:0)	LysoPE(16:0)	453.551	Lyso-PE(16:0)	LPE 16:0	C21H44NO7P	[C@](CO*)(O*)([H])COP(OCCN)(=O)O	hexadecanoyl-sn-glycero-3-phosphoethanolamine	Hexadecanoyl-lysophosphatidylethanolamine	PE 16:0_0.0	LPE(16:0)		chebi:64574		formula	C21H44NO7P
chebi:112620				1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)[C@@H](C)CO	InChI=1S/C26H40N8O5/c1-19-15-33(20(2)17-35)25(36)5-4-8-34-22(14-28-30-34)18-39-23(19)16-31(3)26(37)29-21-6-7-27-24(13-21)32-9-11-38-12-10-32/h6-7,13-14,19-20,23,35H,4-5,8-12,15-18H2,1-3H3,(H,27,29,37)/t19-,20-,23+/m0/s1	544.647	C26H40N8O5	RIHXBZGHHXCGPP-SXWKCWPCSA-N		chebi:24995		lincs	LSM-24030;	;formula	C26H40N8O5
chebi:70956				N-(2-hydroxyheptacosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		InChI=1S/C49H101N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-34-37-40-47(53)49(55)50-45(43-59-60(56,57)58-42-41-51(4,5)6)48(54)46(52)39-36-33-30-28-27-29-32-35-38-44(2)3/h44-48,52-54H,7-43H2,1-6H3,(H-,50,55,56,57)/t45-,46+,47?,48-/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	C49H101N2O8P	877.30860	4-hydroxy-N-(2-hydroxyheptacosanoyl)-15-methylhexadecasphinganine-1-phosphocholine	YZOUWIXDXMGCLC-YKHQHKJGSA-N		chebi:70776		formula	C49H101N2O8P
chebi:84836				1,2-di-octadecenoyl-sn-glycero-3-phosphocholine		[C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]	PC(18:1/18:1)	311.226	C10H18NO8P		chebi:64433		formula	C10H18NO8P
chebi:103943				LSM-15296		C16H19ClN2	InChI=1S/C16H19ClN2/c1-2-18-8-9-19-14-7-6-11(17)10-13(14)12-4-3-5-15(18)16(12)19/h6-7,10,15H,2-5,8-9H2,1H3	274.789	CCN1CCN2C3=C(C=C(C=C3)Cl)C4=C2C1CCC4	NHESABHACNFJOA-UHFFFAOYSA-N				lincs	LSM-15296;	;formula	C16H19ClN2
chebi:111696				1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C28H36F3N5O5	GUUFQQDCAZBWHX-NXMSCROESA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	579.612	InChI=1S/C28H36F3N5O5/c1-16(2)32-27(40)35(5)14-24-17(3)13-36(18(4)15-37)25(38)22-12-21(10-11-23(22)41-24)34-26(39)33-20-8-6-19(7-9-20)28(29,30)31/h6-12,16-18,24,37H,13-15H2,1-5H3,(H,32,40)(H2,33,34,39)/t17-,18+,24-/m1/s1				lincs	LSM-23110;	;formula	C28H36F3N5O5
chebi:37866				phenylsulfanol		126.17724	InChI=1S/C6H6OS/c7-8-6-4-2-1-3-5-6/h1-5,7H	benzene-SO-thioperoxol	OSc1ccccc1	PhSOH	C6H6OS	NBADVBNRRHVIAO-UHFFFAOYSA-N	benzenesulfenic acid		chebi:51334		cas	27610-20-4;	;beilstein	1927368;	;formula	C6H6OS
chebi:113897				N-[[(4R,5R)-8-(3-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-pyridinecarboxamide		InChI=1S/C28H30N4O5S/c1-19-16-32(20(2)18-33)38(35,36)27-8-7-24(23-6-4-5-21(13-23)15-29)14-25(27)37-26(19)17-31(3)28(34)22-9-11-30-12-10-22/h4-14,19-20,26,33H,16-18H2,1-3H3/t19-,20+,26+/m1/s1	C28H30N4O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)C(=O)C4=CC=NC=C4)[C@@H](C)CO	VWUCQBGGJOIZNN-GOHWNWGWSA-N	534.629		chebi:25529		lincs	LSM-25329;	;formula	C28H30N4O5S
chebi:122903				N-[(1S,3R,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		418.484	CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4CCOCC4	C22H30N2O6	InChI=1S/C22H30N2O6/c1-24(2)20(26)11-15-10-17-16-9-14(23-22(27)13-5-7-28-8-6-13)3-4-18(16)30-21(17)19(12-25)29-15/h3-4,9,13,15,17,19,21,25H,5-8,10-12H2,1-2H3,(H,23,27)/t15-,17-,19+,21+/m1/s1	DXZPRIFIKXELJX-DOSUHQCWSA-N				lincs	LSM-34346;	;formula	C22H30N2O6
chebi:35087				o-Chloroacetanilide		o-Chloroacetanilide	InChI=1S/C8H8ClNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)	KNVQTRVKSOEHPU-UHFFFAOYSA-N	2'-Chloroacetanilide	C8H8ClNO	169.608	N-(2-Chlorophenyl)acetamide	CC(=O)Nc1ccccc1Cl		chebi:13248		cas	533-17-5;	;kegg	C14619;	;formula	C8H8ClNO
chebi:102677				2-fluoro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		ULFQVHHILZHREN-WCJKSRRJSA-N	InChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-10-9-17(27-23(29)18-7-5-6-8-20(18)25)11-19(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16-,22-/m0/s1	C24H30FN3O4	443.512	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-14024;	;formula	C24H30FN3O4
chebi:76526				6-oxocyclohex-1-ene-1-carbonyl-CoA(4-)		885.62400	QFOMSXVUILWRSA-TYHXJLICSA-J	6-oxocyclohex-1-ene-1-carbonyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1=O	C28H38N7O18P3S	InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,17,20-22,26,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1		chebi:58342		formula	C28H38N7O18P3S
chebi:68287				1,8-dihydroxy-3-methoxy-6-methylxanthone		C15H12O5	COc1cc(O)c2c(c1)oc1cc(C)cc(O)c1c2=O	InChI=1S/C15H12O5/c1-7-3-9(16)13-11(4-7)20-12-6-8(19-2)5-10(17)14(12)15(13)18/h3-6,16-17H,1-2H3	1,8-dihydroxy-3-methoxy-6-methyl-9H-xanthen-9-one	272.25280	QQWCJIAJCYGAIK-UHFFFAOYSA-N		chebi:35618	chebi:51149		reaxys	18563910;	;formula	C15H12O5;	;pmid	21244021
chebi:81723				Sulfamoyldapsone		JDZPLYBLBIKFHJ-UHFFFAOYSA-N	327.37900	Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1S(N)(=O)=O	InChI=1S/C12H13N3O4S2/c13-8-1-4-10(5-2-8)20(16,17)11-6-3-9(14)7-12(11)21(15,18)19/h1-7H,13-14H2,(H2,15,18,19)	C12H13N3O4S2		chebi:35358		cas	17615-73-5;	;kegg	C18387;	;formula	C12H13N3O4S2
chebi:94050				2-chloro-N,N-dipropyl-4-quinazolinamine		CCCN(CCC)C1=NC(=NC2=CC=CC=C21)Cl	OOAMKODPDGBQOY-UHFFFAOYSA-N	InChI=1S/C14H18ClN3/c1-3-9-18(10-4-2)13-11-7-5-6-8-12(11)16-14(15)17-13/h5-8H,3-4,9-10H2,1-2H3	C14H18ClN3	263.766				lincs	LSM-4650;	;formula	C14H18ClN3
chebi:94331				3-methyl-2-[1-oxopentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid		CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O	ACWBQPMHZXGDFX-UHFFFAOYSA-N	435.520	InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)	C24H29N5O3		chebi:51569		lincs	LSM-4977;	;formula	C24H29N5O3
chebi:15798		chebi:12901	chebi:4089	chebi:20895		D-alanyl-L-alanyl poly(glycerol phosphate)		H2O(C9H17N2O7P)n	D-Alanyl-alanyl-poly(glycerolphosphate)		chebi:15338		kegg	C04457;	;formula	H2O(C9H17N2O7P)n
chebi:130295				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		548.502	HSZCUBFTTZDVGX-QSAFDGGLSA-N	InChI=1S/C28H35Cl2N3O4/c1-17-13-33(18(2)16-34)27(35)12-21-11-22(31-28(36)20-5-6-20)7-9-25(21)37-26(17)15-32(3)14-19-4-8-23(29)24(30)10-19/h4,7-11,17-18,20,26,34H,5-6,12-16H2,1-3H3,(H,31,36)/t17-,18-,26+/m0/s1	C28H35Cl2N3O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO		chebi:23697		lincs	LSM-41844;	;formula	C28H35Cl2N3O4
chebi:90590				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d20:1)		alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylicosasphingosine	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylicosasphing-4-enine	ganglioside GD1a(d20:1)	C69H117N4O39R	1626.673	[C@@]1(O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@@H]5O[C@@H]([C@@H]([C@@H]([C@H]5O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)NC(C)=O)(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])C(=O)O	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(d20:1)		chebi:36543		formula	C69H117N4O39R
chebi:68379				3-O-[beta-D-glucopyranosyl]-28-O-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl]asiatic acid		959.12150	[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC2	InChI=1S/C48H78O19/c1-20-10-13-48(43(61)67-42-38(35(58)32(55)26(18-50)64-42)65-40-36(59)33(56)30(53)22(3)62-40)15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(52)39(45(5,19-51)27(44)11-12-47(28,46)7)66-41-37(60)34(57)31(54)25(17-49)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42+,44+,45+,46-,47-,48+/m1/s1	QGCLLCJIKJBHAU-OFUNTZFBSA-N	2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-O-[(2alpha,3beta)-3-(beta-D-glucopyranosyloxy)-2,23-dihydroxy-28-oxours-12-en-28-yl]-beta-D-glucopyranose	C48H78O19				reaxys	21306694;	;formula	C48H78O19;	;pmid	21288041
chebi:65986				gummiferaoside A		InChI=1S/C102H162O48/c1-18-97(13,149-89-75(125)65(115)58(108)42(5)134-89)29-21-23-41(4)84(129)143-78-44(7)137-90(77(127)71(78)121)150-98(14,19-2)28-20-22-40(3)83(128)141-57-34-102(94(130)148-93-82(68(118)63(113)51(36-104)139-93)146-87-76(126)70(120)79(45(8)136-87)144-85-72(122)60(110)48(105)37-131-85)47(32-95(57,9)10)46-24-25-54-99(15)30-27-56(96(11,12)53(99)26-31-100(54,16)101(46,17)33-55(102)107)142-92-81(147-88-74(124)66(116)62(112)50(35-103)138-88)69(119)64(114)52(140-92)39-133-91-80(67(117)59(109)43(6)135-91)145-86-73(123)61(111)49(106)38-132-86/h18-19,22-24,42-45,47-82,85-93,103-127H,1-2,20-21,25-39H2,3-17H3/b40-22+,41-23+/t42-,43-,44-,45-,47+,48-,49-,50-,51-,52-,53+,54-,55-,56+,57+,58-,59+,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,85+,86+,87-,88+,89+,90+,91-,92+,93+,97+,98-,99+,100-,101-,102-/m1/s1	beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-D-mannopyranosyl-(1->2)-1-O-[(3beta,16alpha,21beta)-21-({(2E,6S)-6-[(6-deoxy-4-O-{(2E,6R)-6-[(6-deoxy-beta-D-glucopyranosyl)oxy]-2,6-dimethylocta-2,7-dienoyl}-beta-D-glucopyranosyl)oxy]-2,6-dimethylocta-2,7-dienoyl}oxy)-3-{[beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-6-deoxy-beta-D-galactopyranosyl-(1->6)]-beta-D-glucopyranosyl]oxy}-16-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](C)O[C@]([H])(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC(=O)[C@]23C[C@H](OC(=O)C(\\C)=C\\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\\C)=C\\CC[C@@](C)(O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)C=C)[C@H](O)[C@H]4O)C=C)C(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@]6([H])O[C@H](CO[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H](O)[C@H]1O	2156.34890	C102H162O48	WWTIDCRMMJEMDR-AGFJDBHYSA-N		chebi:51702		reaxys	11058833;	;formula	C102H162O48;	;pmid	17263578
chebi:69910				Euphodendrophane B, (rel)-		C38H51NO12	[H][C@]12[C@@H](OC(=O)C(C)C)[C@@H](C)C[C@]1(O)C(=O)[C@H](C)\\C=C\\C(C)(C)[C@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O	QNIVSQRXIMBCGD-MRDYKUCASA-N	713.81100	InChI=1S/C38H51NO12/c1-19(2)34(43)49-28-22(6)17-38(46)27(28)29(47-24(8)40)23(7)30(50-35(44)20(3)4)31(48-25(9)41)33(37(10,11)15-14-21(5)32(38)42)51-36(45)26-13-12-16-39-18-26/h12-16,18-22,27-31,33,46H,7,17H2,1-6,8-11H3/b15-14+/t21-,22+,27-,28+,29+,30+,31-,33-,38-/m1/s1				pmid	21707046;	;formula	C38H51NO12
chebi:105902				4-[5-(3-chloro-2-methylphenyl)-2-furanyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester		390.886	InChI=1S/C19H19ClN2O3S/c1-4-24-18(23)16-11(3)21-19(26)22-17(16)15-9-8-14(25-15)12-6-5-7-13(20)10(12)2/h5-9,17H,4H2,1-3H3,(H2,21,22,26)	C19H19ClN2O3S	CCOC(=O)C1=C(NC(=S)NC1C2=CC=C(O2)C3=C(C(=CC=C3)Cl)C)C	YBOLUDTXMSDTRI-UHFFFAOYSA-N		chebi:78574		lincs	LSM-17263;	;formula	C19H19ClN2O3S
chebi:115653				3-(phenylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one		InChI=1S/C13H10N2OS2/c16-12-11-10(6-7-18-11)14-13(17)15(12)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,17)	C1=CC=C(C=C1)CN2C(=O)C3=C(C=CS3)NC2=S	OPQCANYPSHWIDV-UHFFFAOYSA-N	274.364	C13H10N2OS2				lincs	LSM-27110;	;formula	C13H10N2OS2
chebi:71658				mersacidin		3-{(4S,7S,8S,11R,14S,17E,20S,26S)-7-[({(15S,18R,21S,22S,25S,30aS)-22-[(N-{[(2S,3S,6R)-6-amino-2-methyl-5-oxo-1,4-thiazepan-3-yl]carbonyl}-L-phenylalanyl)amino]-25-isobutyl-15-isopropyl-21-methyl-1,4,7,10,13,16,23,26-octaoxooctacosahydro-1H-pyrrolo[2,1-u][1,4,7,10,13,16,19,22,25]thiaoctaazacyclooctacosin-18-yl}carbonyl)amino]-14-[(2R)-butan-2-yl]-4-isobutyl-8,20-dimethyl-23-methylene-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptaazabicyclo[9.9.8]octacos-17-en-26-yl}propanoic acid	[H][C@@]1(C)SC[C@@H]2NC(=O)[C@H](CCC(O)=O)NC(=O)C(=C)NC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1NC(=O)[C@@H]1CS[C@@H](C)[C@@]([H])(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]3([H])NC(=O)[C@@H](N)CS[C@H]3C)C(=O)N[C@@]([H])(CC(C)C)C(=O)N3CCC[C@@]3([H])C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1)[C@H](C)S\\C=C\\NC(=O)[C@@]([H])(NC2=O)[C@H](C)CC	InChI=1S/C80H120N20O21S4/c1-14-40(8)61-74(115)82-24-26-122-42(10)62-76(117)87-41(9)66(107)88-48(22-23-59(105)106)68(109)92-52(71(112)95-61)35-124-44(12)64(78(119)89-49(27-37(2)3)69(110)97-62)99-72(113)53-36-125-45(13)65(98-70(111)50(29-46-19-16-15-17-20-46)90-77(118)63-43(11)123-34-47(81)67(108)96-63)79(120)91-51(28-38(4)5)80(121)100-25-18-21-54(100)73(114)86-32-57(103)84-30-55(101)83-31-56(102)85-33-58(104)94-60(39(6)7)75(116)93-53/h15-17,19-20,24,26,37-40,42-45,47-54,60-65H,9,14,18,21-23,25,27-36,81H2,1-8,10-13H3,(H,82,115)(H,83,101)(H,84,103)(H,85,102)(H,86,114)(H,87,117)(H,88,107)(H,89,119)(H,90,118)(H,91,120)(H,92,109)(H,93,116)(H,94,104)(H,95,112)(H,96,108)(H,97,110)(H,98,111)(H,99,113)(H,105,106)/b26-24+/t40-,42+,43+,44+,45+,47+,48+,49+,50+,51+,52+,53+,54+,60+,61+,62?,63-,64-,65-/m1/s1	JSWKNDSDVHJUKY-CYGWNLPQSA-N	1826.19000	C80H120N20O21S4	M87-1551		chebi:71647		cas	128104-18-7;	;pmid	10831439	1500348	22296295	1500347	16980420	7737474	10818347	22628498	21811596	1649577	15282239;	;formula	C80H120N20O21S4;	;reaxys	8197141
chebi:126668				N-(2-aminophenyl)-4-[[[(2R,3S)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		559.700	C32H41N5O4	InChI=1S/C32H41N5O4/c1-21-17-37(22(2)20-38)32(40)26-16-25(35(3)4)14-15-29(26)41-30(21)19-36(5)18-23-10-12-24(13-11-23)31(39)34-28-9-7-6-8-27(28)33/h6-16,21-22,30,38H,17-20,33H2,1-5H3,(H,34,39)/t21-,22+,30-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@H](C)CO	QVMJLFZOFFUGMH-ZQLNOWDWSA-N		chebi:22702		lincs	LSM-38231;	;formula	C32H41N5O4
chebi:106897				N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		LQSMEYMBJWSEPC-KRHPZPPWSA-N	C30H43N3O5	525.681	InChI=1S/C30H43N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h6-8,12-15,17,21-23,28,34H,9-11,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23-,28+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-18251;	;formula	C30H43N3O5
chebi:128728				(1S,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-4-(1-oxobutyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		CSSMSPNQBLKMRG-QKNQBKEWSA-N	CCCC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=CC=C41	C22H24FN3O3	397.443	InChI=1S/C22H24FN3O3/c1-2-5-20(28)25-12-18-21(16-6-3-4-7-17(16)25)19(13-27)26(18)22(29)24-15-10-8-14(23)9-11-15/h3-4,6-11,18-19,21,27H,2,5,12-13H2,1H3,(H,24,29)/t18-,19+,21+/m0/s1				lincs	LSM-40282;	;formula	C22H24FN3O3
chebi:115799				4-fluoro-N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		GLKVRACLSULUNI-HKARXFIJSA-N	457.539	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C	C25H32FN3O4	InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-11-10-20(27-24(30)18-6-8-19(26)9-7-18)12-21(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17-,23+/m0/s1		chebi:24995		lincs	LSM-27256;	;formula	C25H32FN3O4
chebi:130322				[(3aS,4R,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-yl)methanone		C28H28N2O5	CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CC(=CC=C4)OC)C(=O)C5=CC6=C(C=C5)OCO6)CO	ZSJKMADIWCANIW-SSEPRJSISA-N	InChI=1S/C28H28N2O5/c1-29-23-8-6-18(17-4-3-5-20(12-17)33-2)13-22(23)27-21(24(29)15-31)10-11-30(27)28(32)19-7-9-25-26(14-19)35-16-34-25/h3-9,12-14,21,24,27,31H,10-11,15-16H2,1-2H3/t21-,24+,27-/m1/s1	472.533				lincs	LSM-41871;	;formula	C28H28N2O5
chebi:101700				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C27H39N3O6	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	XIMMKRXXDKAOMK-DFICYWPVSA-N	501.616	InChI=1S/C27H39N3O6/c31-17-24-26-22(15-20(35-24)16-25(32)28-8-11-30-9-2-1-3-10-30)21-14-19(4-5-23(21)36-26)29-27(33)18-6-12-34-13-7-18/h4-5,14,18,20,22,24,26,31H,1-3,6-13,15-17H2,(H,28,32)(H,29,33)/t20-,22-,24-,26+/m1/s1				lincs	LSM-13063;	;formula	C27H39N3O6
chebi:96602				N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide		583.722	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@@H](C)CO	GOIFBKSVWMRRGJ-AWVRMFGXSA-N	InChI=1S/C29H33N3O6S2/c1-21-5-10-26(11-6-21)39(34,35)31(4)19-28-22(2)18-32(23(3)20-33)40(36,37)29-12-9-25(17-27(29)38-28)8-7-24-13-15-30-16-14-24/h5-6,9-17,22-23,28,33H,18-20H2,1-4H3/t22-,23+,28-/m1/s1	C29H33N3O6S2		chebi:35358		lincs	LSM-7981;	;formula	C29H33N3O6S2
chebi:121806				1,3,7-trimethyl-8-(phenylmethyl)purine-2,6-dione		284.314	YWCYMEPBJYACMO-UHFFFAOYSA-N	InChI=1S/C15H16N4O2/c1-17-11(9-10-7-5-4-6-8-10)16-13-12(17)14(20)19(3)15(21)18(13)2/h4-8H,9H2,1-3H3	CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3	C15H16N4O2				lincs	LSM-33249;	;formula	C15H16N4O2
chebi:101822				LSM-13184		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)[C@H](C)CO	516.629	QELHGDMSGADVOM-IEOSBIPESA-N	InChI=1S/C31H36N2O5/c1-21-16-33(22(2)19-34)30(35)28-14-7-6-13-27(28)26-12-5-4-10-25(26)20-38-29(21)18-32(3)17-23-9-8-11-24(15-23)31(36)37/h4-15,21-22,29,34H,16-20H2,1-3H3,(H,36,37)/t21-,22-,29-/m1/s1	C31H36N2O5		chebi:22723		lincs	LSM-13184;	;formula	C31H36N2O5
chebi:49999				monoatomic radon		Rn				formula	Rn
chebi:130283				(8S,9R,10R)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		C1CCN2[C@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5	DPVYQVLSTSPGBR-OZNIXHKMSA-N	InChI=1S/C29H29FN4O2/c30-24-6-3-7-25(17-24)32-29(36)33-15-1-2-16-34-26(19-33)28(27(34)20-35)23-12-10-21(11-13-23)8-9-22-5-4-14-31-18-22/h3-7,10-14,17-18,26-28,35H,1-2,15-16,19-20H2,(H,32,36)/t26-,27+,28-/m1/s1	484.566	C29H29FN4O2				lincs	LSM-41832;	;formula	C29H29FN4O2
chebi:7826				oxiconazole nitrate		ST 813	Ro 13-8996	InChI=1S/C18H13Cl4N3O.HNO3/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11H,9-10H2;(H,2,3,4)/b24-18+;	ST-813	O[N+]([O-])=O.Clc1ccc(CO\\N=C(/Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1	C18H14Cl4N4O4	Oceral	2',4'-dichloro-2-imidazol-1-ylacetophenone (Z)-[OO-(2,4-dichlorobenzyl)oxime] mononitrate	WVNOAGNOIPTWPT-NDUABGMUSA-N	Oxistat	492.14000	Myfungar	C18H13Cl4N3O.HNO3	(1Z)-N-[(2,4-dichlorobenzyl)oxy]-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethanimine nitrate	1-[(2Z)-2-{[(2,4-dichlorobenzyl)oxy]imino}-2-(2,4-dichlorophenyl)ethyl]-1H-imidazol-3-ium nitrate				kegg	D00885	C08075;	;hmdb	HMDB14384;	;formula	C18H13Cl4N3O.HNO3	C18H14Cl4N4O4;	;drugbank	DB00239;	;cas	64211-46-7;	;patent	DE2657578	US4124767;	;reaxys	6042368
chebi:69954				rel-(1R,3E,7E,11R,12R)-12-Hydroxy-3,7-dolabelladiene		[H][C@@]12CCC(C)=CCC\\C(C)=C\\C[C@@]1(C)CC[C@@]2(O)C(C)C	InChI=1S/C20H34O/c1-15(2)20(21)14-13-19(5)12-11-17(4)8-6-7-16(3)9-10-18(19)20/h7,11,15,18,21H,6,8-10,12-14H2,1-5H3/b16-7+,17-11+/t18-,19+,20-/m1/s1	290.48340	RVTWKSHZFSEJRD-RGYXUMAVSA-N	C20H34O				pmid	21190330;	;formula	C20H34O
chebi:108957				4-(3-chlorophenyl)-5-(3-methoxypropyl)-3-(6-oxo-1-cyclohexa-2,4-dienylidene)-2,4-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one		SHGLTAPOKJRZBN-UHFFFAOYSA-N	COCCCN1C(C2=C(C1=O)NNC2=C3C=CC=CC3=O)C4=CC(=CC=C4)Cl	C21H20ClN3O3	InChI=1S/C21H20ClN3O3/c1-28-11-5-10-25-20(13-6-4-7-14(22)12-13)17-18(23-24-19(17)21(25)27)15-8-2-3-9-16(15)26/h2-4,6-9,12,20,23-24H,5,10-11H2,1H3	397.856		chebi:23763		lincs	LSM-20355;	;formula	C21H20ClN3O3
chebi:61684				menaquinol-8		719.13210	MKH2-8	2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]naphthalene-1,4-diol	Reduced menaquinone-8	OIEZRVBFVPGODT-WQWYCSGDSA-N	reduced menaquinone-8	InChI=1S/C51H74O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36,52-53H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+	C51H74O2	menaquinol-8	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1c(C)c(O)c2ccccc2c1O		chebi:18151		metacyc	REDUCED-MENAQUINONE;	;formula	C51H74O2
chebi:21161				GDP-D-mannuronic acid		619.32460	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C(O)=O)[C@@H](O)[C@H]1O	guanosine 5'-[3-(D-mannopyranosyluronic acid) dihydrogen diphosphate]	DNBSDUDYNPJVCN-MVUGPJFESA-N	InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/t3-,5-,6+,7+,8-,9+,10+,13-,15?/m1/s1	C16H23N5O17P2				metacyc	CPD-1828;	;formula	C16H23N5O17P2
chebi:118189				3-chloro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]benzenesulfonamide		C21H24ClN5O4S	C1C[C@@H]([C@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=N3)CO)NS(=O)(=O)C4=CC(=CC=C4)Cl	KSHGYKMGUCEKKM-NBHGPNQESA-N	InChI=1S/C21H24ClN5O4S/c22-15-4-3-5-17(12-15)32(29,30)25-19-8-7-16(31-21(19)14-28)9-11-27-13-20(24-26-27)18-6-1-2-10-23-18/h1-6,10,12-13,16,19,21,25,28H,7-9,11,14H2/t16-,19-,21+/m0/s1	477.966				lincs	LSM-29638;	;formula	C21H24ClN5O4S
chebi:102551				1-(4-chlorophenyl)-3-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)OC[C@H]1C)C)OC)C	C27H35ClN4O5	531.045	InChI=1S/C27H35ClN4O5/c1-6-25(33)32-14-17(2)24(36-5)15-31(4)26(34)22-12-11-21(13-23(22)37-16-18(32)3)30-27(35)29-20-9-7-19(28)8-10-20/h7-13,17-18,24H,6,14-16H2,1-5H3,(H2,29,30,35)/t17-,18+,24+/m0/s1	FPIGUEAYUNMTQH-HOOSLVGPSA-N		chebi:24995		lincs	LSM-13898;	;formula	C27H35ClN4O5
chebi:75775				beta-L-galactoside		beta-L-galactosides	C6H11O6R	beta-L-galactopyranoside	OC[C@@H]1O[C@H](O[*])[C@@H](O)[C@H](O)[C@@H]1O	179.14790	beta-L-galactopyranosides				formula	C6H11O6R
chebi:15391		chebi:18477	chebi:10772	chebi:82		(-)-bisdechlorogeodin		InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m1/s1	methyl (2R)-4-hydroxy-6-methyl-4'-oxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate	(-)-Bisdechlorogeodin	330.28886	C17H14O7	JCMPRFCVZKOFIT-QGZVFWFLSA-N	COC(=O)C1=CC(=O)C=C(OC)[C@]11Oc2cc(C)cc(O)c2C1=O		chebi:22899		cas	59187-35-8;	;kegg	C03040;	;formula	C17H14O7
chebi:15075				selenate		O4Se	SELENATE ION	[SeO4](2-)	142.95760	selenate	InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2	Selenate	[O-][Se]([O-])(=O)=O	tetraoxidoselenate(2-)	QYHFIVBSNOWOCQ-UHFFFAOYSA-L				cas	14124-68-6;	;pdbechem	SE4;	;formula	O4Se
chebi:57476				L-homoserine zwitterion		C4H9NO3	[NH3+][C@@H](CCO)C([O-])=O	119.11920	(2S)-2-ammonio-4-hydroxybutanoate	UKAUYVFTDYCKQA-VKHMYHEASA-N	(2S)-2-azaniumyl-4-hydroxybutanoate	L-homoserine	InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1				metacyc	HOMO-SER;	;formula	C4H9NO3
chebi:91631				LSM-1457		XLTANAWLDBYGFU-UHFFFAOYSA-N	CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C	InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3	C37H50N2O10	682.802				lincs	LSM-1457;	;formula	C37H50N2O10
chebi:103780				2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		C26H31N3O7	InChI=1S/C26H31N3O7/c1-29(2)12-25(32)28-16-4-6-20-18(8-16)19-9-17(35-23(13-30)26(19)36-20)10-24(31)27-11-15-3-5-21-22(7-15)34-14-33-21/h3-8,17,19,23,26,30H,9-14H2,1-2H3,(H,27,31)(H,28,32)/t17-,19+,23-,26-/m0/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC5=C(C=C4)OCO5	WTUFVLVPXRCGPW-RJOXYXJUSA-N	497.541		chebi:22475		lincs	LSM-15124;	;formula	C26H31N3O7
chebi:59006				4-amino-1-methyl-3-propylpyrazole-5-carboxamide		C8H14N4O	4-amino-1-methyl-3-N-propyl-1H-pyrazole-5-carboxamide	182.22300	CCCc1nn(C)c(C(N)=O)c1N	4-amino-1-methyl-3-n-propylpyrazole-5-carboxamide	PZMXDLWWQHYXGY-UHFFFAOYSA-N	InChI=1S/C8H14N4O/c1-3-4-5-6(9)7(8(10)13)12(2)11-5/h3-4,9H2,1-2H3,(H2,10,13)	3-n-propyl-4-amino-5-carboxamido-N-methylpyrazole		chebi:29347		beilstein	7637311;	;formula	C8H14N4O
chebi:99922				(2R,3R,3aS,9bS)-N-(2,3-dihydro-1H-inden-2-yl)-3-(hydroxymethyl)-6-oxo-1-[oxo(2-pyrazinyl)methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C26H25N5O4/c32-14-19-18-13-30-21(6-3-7-22(30)33)23(18)31(26(35)20-12-27-8-9-28-20)24(19)25(34)29-17-10-15-4-1-2-5-16(15)11-17/h1-9,12,17-19,23-24,32H,10-11,13-14H2,(H,29,34)/t18-,19-,23+,24-/m1/s1	C1[C@@H]2[C@H]([C@@H](N([C@@H]2C3=CC=CC(=O)N31)C(=O)C4=NC=CN=C4)C(=O)NC5CC6=CC=CC=C6C5)CO	UFMLPCAJUBVDJE-PBIIQAGSSA-N	C26H25N5O4	471.509		chebi:22475		lincs	LSM-11301;	;formula	C26H25N5O4
chebi:80284				Defensin beta-4				chebi:82761		kegg	C16062
chebi:72915				cardiolipin 76:9(2-)		1502.0061	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	CL 76:9	C85H146O17P2		chebi:62237		pmid	18373617	18454555	16449763	18703489;	;formula	C85H146O17P2
chebi:71474				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-alpha-D-Manp		KJNTXFMZEADGNA-ZNENJQCSSA-N	Manalpha1-2Manalpha1-2Manalpha1-3(Manalpha1-2Manalpha1-6(Manalpha1-3)Manalpha1-6)Manalpha	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-alpha-D-Man	C48H82O41	1315.14010	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranose	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)O[C@H](OC[C@H]3O[C@H](O)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C48H82O41/c49-1-9-17(55)25(63)31(69)43(78-9)85-37-24(62)16(8-76-46-38(28(66)20(58)12(4-52)81-46)87-44-32(70)26(64)18(56)10(2-50)79-44)84-42(35(37)73)75-7-15-23(61)36(34(72)41(74)77-15)86-47-40(30(68)22(60)13(5-53)82-47)89-48-39(29(67)21(59)14(6-54)83-48)88-45-33(71)27(65)19(57)11(3-51)80-45/h9-74H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46+,47-,48-/m1/s1	alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-alpha-D-mannose				pmid	19443021;	;formula	C48H82O41
chebi:61276				scopolamine methobromide		hyoscine methyl bromide	scopolamine methyl bromide	N-methylscopolammonium bromide	methylscopolamine bromide	(-)-scopolamine methyl bromide	hyoscine methobromide	(1R,2R,4S,5S,7s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane	Pamine	C18H24BrNO4	(S)-6beta,7beta-epoxy-8-methyl-3alpha-(-)-tropoyloxy-1alphaH,5alphaH-tromanium bromide	398.29100	(-)-(1S,3s,5R,6R,7S)-6,7-epoxy-8-methyl-3-[(S)-tropoyloxy]tropanium bromide	methscopolamine bromide	(-)-scopolamine methobromide	InChI=1S/C18H24NO4.BrH/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12-,13-,14-,15+,16-,17+;/m1./s1	[Br-].C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1	CXYRUNPLKGGUJF-RAFJPFSSSA-M	N-methylhyoscine bromide				kegg	D00715;	;formula	C18H24BrNO4;	;drugbank	DB00747	DB00462;	;cas	155-41-9;	;patent	US2753288;	;reaxys	8173227
chebi:37443				1,10-dioxa-4,7,13,16-tetraphosphacyclooctadecane		InChI=1S/C12H28O2P4/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1/h15-18H,1-12H2	C12H28O2P4	C1CPCCPCCOCCPCCPCCO1	[18]aneP4O2	328.24456	LLSMLXALYQIRSS-UHFFFAOYSA-N	1,10-dioxa-4,7,13,16-tetraphosphacyclooctadecane				formula	C12H28O2P4
chebi:47743				6-chloro-N-[(2S)-3-(1,1-dioxidothiomorpholin-4-yl)-3-oxo-2-\{[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino\}propyl]naphthalene-2-sulfonamide		InChI=1S/C28H34ClN5O5S2/c29-24-3-1-23-18-26(4-2-22(23)17-24)41(38,39)32-20-27(28(35)34-13-15-40(36,37)16-14-34)31-19-21-7-11-33(12-8-21)25-5-9-30-10-6-25/h1-6,9-10,17-18,21,27,31-32H,7-8,11-16,19-20H2/t27-/m0/s1	6-chloro-N-[(2S)-3-(1,1-dioxidothiomorpholin-4-yl)-3-oxo-2-{[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino}propyl]naphthalene-2-sulfonamide	4-[(2R)-3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-1-OXO-2-[[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]AMINO]PROPYL]-THIOMORPHOLINE-1,1-DIOXIDE	620.18496	[H]N(C([H])([H])C1([H])C([H])([H])C([H])([H])N(c2c([H])c([H])nc([H])c2[H])C([H])([H])C1([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])S(=O)(=O)C([H])([H])C1([H])[H])C([H])([H])N([H])S(=O)(=O)c1c([H])c([H])c2c([H])c(Cl)c([H])c([H])c2c1[H]	C28H34ClN5O5S2	PCKATVPAEVWNGE-MHZLTWQESA-N		chebi:35358		pdbechem	XMB;	;formula	C28H34ClN5O5S2
chebi:74039				perillene		perillen	InChI=1S/C10H14O/c1-9(2)4-3-5-10-6-7-11-8-10/h4,6-8H,3,5H2,1-2H3	3-(4-methylpent-3-en-1-yl)furan	C10H14O	3-(4-methyl-3-pentenyl)furan	XNGKCOFXDHYSGR-UHFFFAOYSA-N	150.21760	CC(C)=CCCc1ccoc1				cas	539-52-6;	;pmid	19223179	20136455	8748458	7993371	11950369	18196236	18414807	17187833;	;formula	C10H14O;	;reaxys	115656
chebi:7602				nobiletin		COc1ccc(cc1OC)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1	Hexamethoxyflavone	2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one	5,6,7,8,3',4'-Hexamethoxyflavone	C21H22O8	InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3	402.39460	MRIAQLRQZPPODS-UHFFFAOYSA-N		chebi:25241		wikipedia	Nobiletin;	;lincs	LSM-2130;	;kegg	C10112;	;hmdb	HMDB29540;	;formula	C21H22O8;	;lipid_maps_instance	LMPK12111468;	;cas	478-01-3;	;reaxys	360887;	;knapsack	C00001076;	;pmid	25488359	25845666
chebi:117173				2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)thio]-2-phenylacetic acid		JPYKGCKNTOGHKX-UHFFFAOYSA-N	InChI=1S/C22H18N2O2S2/c23-13-16-19(18-11-6-12-27-18)15-9-4-5-10-17(15)24-21(16)28-20(22(25)26)14-7-2-1-3-8-14/h1-3,6-8,11-12,20H,4-5,9-10H2,(H,25,26)	406.524	C22H18N2O2S2	C1CCC2=C(C1)C(=C(C(=N2)SC(C3=CC=CC=C3)C(=O)O)C#N)C4=CC=CS4				lincs	LSM-28622;	;formula	C22H18N2O2S2
chebi:126195				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		VHEBRLFBVVIGEB-OBWXTZQISA-N	C25H33Cl2N3O5S	558.520	InChI=1S/C25H33Cl2N3O5S/c1-16-12-30(17(2)15-31)25(32)11-19-10-20(28-36(4,33)34)6-8-23(19)35-24(16)14-29(3)13-18-5-7-21(26)22(27)9-18/h5-10,16-17,24,28,31H,11-15H2,1-4H3/t16-,17+,24+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO		chebi:35358		lincs	LSM-37762;	;formula	C25H33Cl2N3O5S
chebi:32628				leucinium		leucinium	C6H14NO2	H2leu(+)	leucine cation	InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1	CC(C)CC([NH3+])C(O)=O	132.18090	1-carboxy-3-methylbutan-1-aminium	ROHFNLRQFUQHCH-UHFFFAOYSA-O				gmelin	1651836;	;formula	C6H14NO2
chebi:111579				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		InChI=1S/C24H34N4O5S/c1-17-13-28(18(2)16-29)24(30)12-20-11-21(26-34(4,31)32)5-6-22(20)33-23(17)15-27(3)14-19-7-9-25-10-8-19/h5-11,17-18,23,26,29H,12-16H2,1-4H3/t17-,18-,23+/m0/s1	C24H34N4O5S	490.618	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO	ZIGDOLRJGHLEBT-IUKKYPGJSA-N		chebi:35358		lincs	LSM-22993;	;formula	C24H34N4O5S
chebi:65836				2beta-methoxy-2-deethoxy-8-O-deacylphantomolin-8-O-tiglinate		[H][C@@]12O[C@@](OC)(\\C=C(C)\\C[C@H](OC(=O)C(\\C)=C\\C)[C@@]3([H])C(=C)C(=O)O[C@]13[H])C=C2C	AFBZZDSPQOILGX-FIPHPDLKSA-N	(3aR,4S,6E,8S,11S,11aS)-8-methoxy-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,11,11a-octahydro-8,11-epoxycyclodeca[b]furan-4-yl (2E)-2-methylbut-2-enoate	InChI=1S/C21H26O6/c1-7-12(3)19(22)25-15-8-11(2)9-21(24-6)10-13(4)17(27-21)18-16(15)14(5)20(23)26-18/h7,9-10,15-18H,5,8H2,1-4,6H3/b11-9+,12-7+/t15-,16+,17-,18-,21-/m0/s1	374.42750	C21H26O6		chebi:73011	chebi:37581	chebi:37407	chebi:51702		pmid	18239317;	;formula	C21H26O6;	;reaxys	9875949
chebi:104829				N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		561.735	C29H43N3O6S	DKJIIKWCTXJSNY-YFUNBVQMSA-N	InChI=1S/C29H43N3O6S/c1-21-18-32(22(2)20-33)29(34)26-17-24(30-39(35,36)25-12-7-6-8-13-25)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-31(4)5/h6-8,12-15,17,21-23,28,30,33H,9-11,16,18-20H2,1-5H3/t21-,22+,23+,28-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-16192;	;formula	C29H43N3O6S
chebi:115364				1-(3-methoxyphenyl)-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		NAQHKEYVSHPAHI-SEPYTNNBSA-N	470.562	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C	C25H34N4O5	InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-22-12-19(9-10-21(22)24(30)29(3)14-23(16)33-5)28-25(31)27-18-7-6-8-20(11-18)32-4/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17-,23-/m1/s1		chebi:24995		lincs	LSM-26821;	;formula	C25H34N4O5
chebi:99082				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]ethanesulfonamide		348.460	RAGICHRDMJGUIX-RDBSUJKOSA-N	InChI=1S/C15H28N2O5S/c1-2-23(20,21)16-13-7-6-12(22-14(13)11-18)10-15(19)17-8-4-3-5-9-17/h12-14,16,18H,2-11H2,1H3/t12-,13+,14+/m1/s1	C15H28N2O5S	CCS(=O)(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CC(=O)N2CCCCC2				lincs	LSM-10461;	;formula	C15H28N2O5S
chebi:41422				4-\{5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl\}-2-(trifluoromethyl)benzenesulfonamide		C15H10F3N3O4S2	RGVVHQNJKUNSFQ-WDZFZDKYSA-N	417.38493	4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE	4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-2-(trifluoromethyl)benzenesulfonamide	InChI=1S/C15H10F3N3O4S2/c16-15(17,18)9-5-7(1-4-12(9)27(20,23)24)10-3-2-8(25-10)6-11-13(22)21-14(19)26-11/h1-6H,(H2,19,21,22)(H2,20,23,24)/b11-6-	[H]\\N=C1\\S\\C(=C(\\[H])c2oc(c([H])c2[H])-c2c([H])c([H])c(c(c2[H])C(F)(F)F)S(=O)(=O)N([H])[H])C(=O)N1[H]		chebi:35358		pdbechem	C94;	;formula	C15H10F3N3O4S2
chebi:63035				sulfocholine		(2-hydroxyethyl)(dimethyl)sulfonium	C4H11OS	2-hydroxyethyldimethylsulfonium cation	DPYMRUOGINZSQM-UHFFFAOYSA-N	C[S+](C)CCO	107.19500	InChI=1S/C4H11OS/c1-6(2)4-3-5/h5H,3-4H2,1-2H3/q+1		chebi:15734		cas	21368-49-0;	;reaxys	1735517;	;formula	C4H11OS
chebi:71322				dehydrocyclopeptine		FYVKHLSOIIPVEH-UHFFFAOYSA-N	InChI=1S/C17H14N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-11H,1H3,(H,18,20)	3,10-dehydrocyclopeptine	CN1C(=O)c2ccccc2NC(=O)C1=Cc1ccccc1	C17H14N2O2	3-benzylidene-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione	278.30530				cas	31965-37-4;	;pmid	11916664;	;formula	C17H14N2O2
chebi:190941				N-methyl-1,2,3,4-tetrahydroquinoline		YVBSECQAHGIWNF-UHFFFAOYSA-N	1,2,3,4-Tetrahydro-1-methylquinoline	1-methyl-1,2,3,4-tetrahydroquinoline	InChI=1S/C10H13N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7H,4,6,8H2,1H3	147.21690	C10H13N	CN1CCCc2ccccc12		chebi:32876		beilstein	123890;	;cas	491-34-9;	;gmelin	27436;	;formula	C10H13N
chebi:76966				(5Z,8Z,11Z,14Z)-icosatetraenedioic acid		BGOJKUCHTMYINI-DTLRTWKJSA-N	(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenedioic acid	(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenedioic acid	334.44980	(5Z,8Z,11Z,14Z)-eicosatetraenedioic acid	C20H30O4	OC(=O)CCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O	InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10-	1,20-Eicosatetraenedioic acid	Arachidonic acid-20-carboxylic acid		chebi:28383	chebi:36046		cas	79551-84-1;	;reaxys	4499474;	;formula	C20H30O4;	;lipid_maps_instance	LMFA01170034
chebi:112774				2-(4-ethyl-1-piperazinyl)-5-[(5-methyl-2-furanyl)methylidene]-4-thiazolone		CCN1CCN(CC1)C2=NC(=O)C(=CC3=CC=C(O3)C)S2	305.397	C15H19N3O2S	AYAXXJNQSVDCMI-UHFFFAOYSA-N	InChI=1S/C15H19N3O2S/c1-3-17-6-8-18(9-7-17)15-16-14(19)13(21-15)10-12-5-4-11(2)20-12/h4-5,10H,3,6-9H2,1-2H3				lincs	LSM-24184;	;formula	C15H19N3O2S
chebi:25297				methylenetetrahydrofolic acid		methylenetetrahydrofolates	methylenetetrahydrofolate		chebi:26907		formula	
chebi:74451				(R)-3-hydroxylauroyl-CoA		InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t21-,22-,26-,27-,28+,32-/m1/s1	(R)-3-hydroxydodecanoyl-CoA	(R)-3-hydroxydodecanoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxydodecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(R)-3-hydroxylauroyl-coenzyme A	965.83600	CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C33H58N7O18P3S	IJFLXRCJWPKGKJ-IGYWURMESA-N		chebi:15456	chebi:61907	chebi:20060		metacyc	CPD-14918;	;formula	C33H58N7O18P3S
chebi:81075				Soyasapogenol F		FAQHDLWADGCEMS-ZMNQYPNASA-N	InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h21-24,31-33H,8-18H2,1-7H3/t21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1	458.71620	CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)=C2C1	Soyasapogenol B1	C30H50O3				cas	104033-83-2;	;kegg	C17421;	;formula	C30H50O3
chebi:114236				1-butyl-1-methyl-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea		358.503	C19H26N4OS	InChI=1S/C19H26N4OS/c1-3-4-11-22(2)19(25)20-14-9-10-16-15(13-14)18(24)23-12-7-5-6-8-17(23)21-16/h9-10,13H,3-8,11-12H2,1-2H3,(H,20,25)	CCCCN(C)C(=S)NC1=CC2=C(C=C1)N=C3CCCCCN3C2=O	NBSROBPIGKGLNY-UHFFFAOYSA-N				lincs	LSM-25697;	;formula	C19H26N4OS
chebi:129250				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide		C34H47N3O7S2	URUYPBZFUNKRKA-KYFCECMNSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	InChI=1S/C34H47N3O7S2/c1-24-20-37(25(2)23-38)34(39)30-19-28(35-46(40,41)33-10-8-18-45-33)13-16-31(30)44-26(3)9-6-7-17-43-32(24)22-36(4)21-27-11-14-29(42-5)15-12-27/h8,10-16,18-19,24-26,32,35,38H,6-7,9,17,20-23H2,1-5H3/t24-,25-,26+,32+/m0/s1	673.886		chebi:24995		lincs	LSM-40801;	;formula	C34H47N3O7S2
chebi:39417				branched-chain saturated fatty acid		branched saturated fatty acids	branched saturated fatty acid	branched-chain saturated fatty acid	branched-chain saturated fatty acids		chebi:35819	chebi:26607		
chebi:110826				(5S,6R,9R)-14-[[anilino(oxo)methyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		InChI=1S/C30H38N6O6/c1-18-15-36(30(39)33-27-20(3)34-42-21(27)4)19(2)17-41-25-14-23(32-29(38)31-22-10-8-7-9-11-22)12-13-24(25)28(37)35(5)16-26(18)40-6/h7-14,18-19,26H,15-17H2,1-6H3,(H,33,39)(H2,31,32,38)/t18-,19-,26-/m1/s1	C30H38N6O6	578.660	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C	AHCGLCWYVPJPSC-LJKQEARRSA-N		chebi:24995		lincs	LSM-22270;	;formula	C30H38N6O6
chebi:81929				MCPA-thioethyl		C11H13ClO2S	AZFKQCNGMSSWDS-UHFFFAOYSA-N	InChI=1S/C11H13ClO2S/c1-3-15-11(13)7-14-10-5-4-9(12)6-8(10)2/h4-6H,3,7H2,1-2H3	244.73800	CCSC(=O)COc1ccc(Cl)cc1C		chebi:35618		cas	25319-90-8;	;kegg	C18741;	;formula	C11H13ClO2S
chebi:119855				N-(1-naphthalenylmethylideneamino)-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide		PJDUKSBRWQYPCT-UHFFFAOYSA-N	294.309	C16H14N4O2	C1=CC=C2C(=C1)C=CC=C2C=NNC(=O)CC3=CC(=O)NN3	InChI=1S/C16H14N4O2/c21-15(8-13-9-16(22)20-18-13)19-17-10-12-6-3-5-11-4-1-2-7-14(11)12/h1-7,9-10H,8H2,(H,19,21)(H2,18,20,22)				lincs	LSM-31299;	;formula	C16H14N4O2
chebi:65129				2-hydroxy-AMP		363.22060	CGCGQFDYTLYDPF-UUOKFMHZSA-N	2-hydroxyadenosine 5'-(dihydrogen phosphate)	C10H14N5O8P	2-hydroxyadenosine 5'-phosphate	Nc1nc(O)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	isoguanosine 5'-monophosphate	InChI=1S/C10H14N5O8P/c11-7-4-8(14-10(18)13-7)15(2-12-4)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1		chebi:37021		reaxys	1179219;	;formula	C10H14N5O8P
chebi:107358				N-[5-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]thio]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide		CC1CC2=CC=CC=C2N1C(=O)CSC3=NN=C(S3)NC(=O)CC4=CC=CS4	InChI=1S/C19H18N4O2S3/c1-12-9-13-5-2-3-7-15(13)23(12)17(25)11-27-19-22-21-18(28-19)20-16(24)10-14-6-4-8-26-14/h2-8,12H,9-11H2,1H3,(H,20,21,24)	430.571	C19H18N4O2S3	PSLMFSOEBNFDQW-UHFFFAOYSA-N				lincs	LSM-18712;	;formula	C19H18N4O2S3
chebi:85982				avibactam sodium		287.22600	sodium ({[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy}sulfonyl)oxidanide	C7H10N3NaO6S	RTCIKUMODPANKX-JBUOLDKXSA-M	[Na+].NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS([O-])(=O)=O	NXL 104	InChI=1S/C7H11N3O6S.Na/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15;/h4-5H,1-3H2,(H2,8,11)(H,13,14,15);/q;+1/p-1/t4-,5+;/m1./s1				wikipedia	Avibactam;	;kegg	D10340;	;formula	C7H10N3NaO6S;	;cas	1192491-61-4;	;patent	CA2716914;	;reaxys	15577038;	;pmid	22587688	24217692	25050826
chebi:131353				2-ethyl-3-ketopentanoic acid		O=C(C(CC)C(O)=O)CC	C7H12O3	InChI=1S/C7H12O3/c1-3-5(7(9)10)6(8)4-2/h5H,3-4H2,1-2H3,(H,9,10)	2-propanoylbutyric acid	SDVJLFHTPKRNAH-UHFFFAOYSA-N	144.169	2-ethyl-3-oxovaleric acid	2-ethyl-3-oxopentanoic acid		chebi:47881		reaxys	2429198;	;formula	C7H12O3
chebi:105399				1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-[(4-chlorophenyl)methylthio]ethanone		418.939	C21H23ClN2O3S	MUQOHWHUOIKAAC-UHFFFAOYSA-N	C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)CSCC4=CC=C(C=C4)Cl	InChI=1S/C21H23ClN2O3S/c22-18-4-1-16(2-5-18)13-28-14-21(25)24-9-7-23(8-10-24)12-17-3-6-19-20(11-17)27-15-26-19/h1-6,11H,7-10,12-15H2				lincs	LSM-16762;	;formula	C21H23ClN2O3S
chebi:68047				pierreione A		3',5-dimethoxy-4'-(2R,3-dihydroxy-3-methylbutoxyl)-3'',3''-dimethylpyrano-(6,7)-isoflavone	482.52230	7-(4-{[(2R)-2,3-dihydroxy-3-methylbutyl]oxy}-3-methoxyphenyl)-5-methoxy-2,2-dimethyl-2H,6H-pyrano[3,2-g]chromen-6-one	COc1cc(ccc1OC[C@@H](O)C(C)(C)O)-c1coc2cc3OC(C)(C)C=Cc3c(OC)c2c1=O	InChI=1S/C27H30O8/c1-26(2)10-9-16-19(35-26)12-21-23(25(16)32-6)24(29)17(13-33-21)15-7-8-18(20(11-15)31-5)34-14-22(28)27(3,4)30/h7-13,22,28,30H,14H2,1-6H3/t22-/m1/s1	XYVIHRJUIIUQSN-JOCHJYFZSA-N	C27H30O8		chebi:38756		reaxys	21431981;	;formula	C27H30O8;	;pmid	21452840
chebi:108884				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide		491.602	WHSSCNZRIKSNFR-HKARXFIJSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H]1CNC)[C@@H](C)CO	C24H33N3O6S	InChI=1S/C24H33N3O6S/c1-16-14-27(17(2)15-28)24(29)12-18-11-19(5-10-22(18)33-23(16)13-25-3)26-34(30,31)21-8-6-20(32-4)7-9-21/h5-11,16-17,23,25-26,28H,12-15H2,1-4H3/t16-,17-,23+/m0/s1		chebi:35358		lincs	LSM-20283;	;formula	C24H33N3O6S
chebi:28407		chebi:287	chebi:18636		(N-acetyl-D-glucosaminyl-N-acetyl-3-O-pentapeptidylmuramoyl)ndiphosphoundecaprenol		C95H156N8O27P2(C40H64N8O22)n	(N-acetyl-D-glucosaminyl-N-acetylmuramoyl-pentapeptidyl)(n)-diphosphoundecaprenol	(N-acetyl-D-glucosaminyl-N-acetyl-3-O-pentapeptidylmuramoyl)ndiphosphoundecaprenols	(N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-pentapeptidyl)(n)-diphosphoundecaprenol		chebi:27194		kegg	C06226;	;formula	C95H156N8O27P2(C40H64N8O22)n
chebi:18241		chebi:23637	chebi:19253	chebi:13587	chebi:4425	chebi:11395	chebi:4423	chebi:14120		2'-deoxyribonucleoside 5'-monophosphate		2'-deoxyribonucleoside 5'-monophosphates	C5H10O6PR	2'-Deoxynucleoside 5'-phosphate	Deoxynucleoside phosphate	Deoxynucleoside 5'-phosphate	2'-Deoxynucleoside 5'-monophosphate		chebi:19257	chebi:37016		kegg	C03607	C00676;	;formula	C5H10O6PR
chebi:112347				1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea		357.515	PUZKXPUPMZWDLM-UHFFFAOYSA-N	InChI=1S/C20H27N3OS/c1-4-21-20(25)23(16-7-5-6-8-16)12-15-11-17-13(2)9-10-14(3)18(17)22-19(15)24/h9-11,16H,4-8,12H2,1-3H3,(H,21,25)(H,22,24)	CCNC(=S)N(CC1=CC2=C(C=CC(=C2NC1=O)C)C)C3CCCC3	C20H27N3OS				lincs	LSM-23759;	;formula	C20H27N3OS
chebi:124168				N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		CNYPWWVGQUPDGP-KNOQFWTLSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	554.682	InChI=1S/C29H42N6O5/c1-18-15-35(20(3)17-36)28(38)22-12-9-13-23(31-27(37)24-14-19(2)32-34(24)5)26(22)40-25(18)16-33(4)29(39)30-21-10-7-6-8-11-21/h9,12-14,18,20-21,25,36H,6-8,10-11,15-17H2,1-5H3,(H,30,39)(H,31,37)/t18-,20+,25-/m1/s1	C29H42N6O5				lincs	LSM-35610;	;formula	C29H42N6O5
chebi:119022				2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide		InChI=1S/C22H31F3N4O4/c23-22(24,25)15-3-5-16(6-4-15)27-21(32)28-18-8-7-17(33-19(18)14-30)13-20(31)26-9-12-29-10-1-2-11-29/h3-6,17-19,30H,1-2,7-14H2,(H,26,31)(H2,27,28,32)/t17-,18-,19-/m0/s1	C22H31F3N4O4	SLCLMSLRMDGYCU-FHWLQOOXSA-N	C1CCN(C1)CCNC(=O)C[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	472.502				lincs	LSM-30471;	;formula	C22H31F3N4O4
chebi:61018				nitrososulfadiazine		nitroso sulfadiazine	264.26100	4-nitroso-N-(pyrimidin-2-yl)benzenesulfonamide	O=Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1	C10H8N4O3S	LTWHJLLRQPFWSF-UHFFFAOYSA-N	InChI=1S/C10H8N4O3S/c15-13-8-2-4-9(5-3-8)18(16,17)14-10-11-6-1-7-12-10/h1-7H,(H,11,12,14)		chebi:35358		reaxys	5960714;	;formula	C10H8N4O3S;	;pmid	20159253
chebi:125963				1-[(2S,3R)-2-(hydroxymethyl)-6-[oxo(2-pyrazinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone		366.414	C20H22N4O3	InChI=1S/C20H22N4O3/c1-2-17(26)24-16(11-25)18(14-6-4-3-5-7-14)20(24)12-23(13-20)19(27)15-10-21-8-9-22-15/h3-10,16,18,25H,2,11-13H2,1H3/t16-,18-/m1/s1	CCC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=NC=CN=C3)C4=CC=CC=C4)CO	VTGHQTOBEXVTNQ-SJLPKXTDSA-N				lincs	LSM-37530;	;formula	C20H22N4O3
chebi:99850				(2R,3R,4S)-1-(benzenesulfonyl)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		408.515	POAXSVANNSAIAV-YTFSRNRJSA-N	C23H24N2O3S	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)S(=O)(=O)C4=CC=CC=C4)CO	InChI=1S/C23H24N2O3S/c24-15-21-23(19-13-11-18(12-14-19)17-7-3-1-4-8-17)22(16-26)25(21)29(27,28)20-9-5-2-6-10-20/h2,5-7,9-14,21-23,26H,1,3-4,8,16H2/t21-,22+,23+/m0/s1				lincs	LSM-11229;	;formula	C23H24N2O3S
chebi:127620				LSM-39177		InChI=1S/C25H31FN2O5S/c1-5-7-19-10-11-24-22(12-19)33-23(17(2)14-28(18(3)16-29)34(24,31)32)15-27(4)25(30)20-8-6-9-21(26)13-20/h5-13,17-18,23,29H,14-16H2,1-4H3/t17-,18+,23-/m1/s1	HLWQBWVHAFMNAR-IEGUWTFLSA-N	490.589	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@@H](C)CO	C25H31FN2O5S				lincs	LSM-39177;	;formula	C25H31FN2O5S
chebi:115956				N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		InChI=1S/C25H35N3O5S/c1-17-7-10-21(11-8-17)34(30,31)26-20-9-12-22-23(13-20)33-16-19(3)27(4)14-18(2)24(32-6)15-28(5)25(22)29/h7-13,18-19,24,26H,14-16H2,1-6H3/t18-,19+,24-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C	489.630	C25H35N3O5S	GCVUEFRAKHDCHL-YDIMBITNSA-N		chebi:24995		lincs	LSM-27413;	;formula	C25H35N3O5S
chebi:39426				perfluorobutyric acid		heptafluorobutanoic acid	InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)	Perfluorobutanoic acid	C4HF7O2	Heptafluoro-1-butanoic acid	Heptafluorobutyric acid	214.03840	YPJUNDFVDDCYIH-UHFFFAOYSA-N	OC(=O)C(F)(F)C(F)(F)C(F)(F)F	Perfluoropropanecarboxylic acid		chebi:25384		wikipedia	Heptafluorobutyric_acid;	;beilstein	1426882;	;formula	C4HF7O2;	;cas	375-22-4;	;reaxys	1426882;	;pmid	24756992	24114467
chebi:50865				cortisol 17-valerate		[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(=O)CCCC)C(=O)CO	446.57632	FZCHYNWYXKICIO-FZNHGJLXSA-N	C26H38O6	Hydrocortisone 17-valerate	11beta,21-dihydroxy-3,20-dioxopregn-4-en-17-yl pentanoate	InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1	Hydrocortisone valerate		chebi:50871	chebi:23396		cas	57524-89-7;	;drugbank	DB00741;	;beilstein	5165087;	;formula	C26H38O6
chebi:4075		chebi:42773		L-(1-aminoethyl)phosphonic acid		UIQSKEDQPSEGAU-UWTATZPHSA-N	(R)-(-)-(1-aminoethyl)phosphonic acid	InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/t2-/m1/s1	(1R)-1-aminoethylphosphonic acid	(R)-(1-aminoethyl)phosphonic acid	125.06360	C[C@H](N)P(O)(O)=O	C2H8NO3P	[(1R)-1-aminoethyl]phosphonic acid	(R)-(1-Aminoethyl)phosphonsaeure				cas	60687-36-7;	;pdbechem	GG7;	;reaxys	3587722;	;formula	C2H8NO3P;	;pmid	23703726	3921052
chebi:89755				1-hexadecanoyl-2-octadecanoyl-3-[(9Z)-octadecenoyl]-sn-glycerol		O([C@H](COC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\\CCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC	TG(16:0/18:0/18:1w9)	(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl (9Z)-octadec-9-enoate	Triacylglycerol(16:0/18:0/18:1w9)	861.413	Triacylglycerol(16:0/18:0/18:1)	Triacylglycerol(16:0/18:0/18:1n9)	1-Palmitoyl-2-stearoyl-3-oleoyl-glycerol	InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25,27,52H,4-24,26,28-51H2,1-3H3/b27-25-/t52-/m1/s1	C55H104O6	TG(16:0/18:0/18:1)[iso6]	TG(52:1)	1-palmitoyl-2-stearoyl-3-oleoyl-sn-glycerol	Triacylglycerol(52:1)	TG(16:0/18:0/18:1(9Z))[iso6]	1-hexadecanoyl-2-octadecanoyl-3-(9Z-octadecenoyl)-sn-glycerol	NPCZZYKITFKRQZ-FQUZZJBASA-N	TAG(16:0/18:0/18:1n9)	TAG(16:0/18:0/18:1w9)	TG(16:0/18:0/18:1)	TG(16:0/18:0/18:1(9Z))	TG(16:0/18:0/18:1n9)	TAG(16:0/18:0/18:1)	TAG(52:1)		chebi:64615	chebi:90302		hmdb	HMDB05367;	;pmid	20671299;	;formula	C55H104O6;	;lipid_maps_instance	LMGL03010085
chebi:65883				Euphorbia diterpenoid 1		640.71730	(2S,3S,3aR,4R,4aR,5R,8S,8aR,9S,10R,10aR)-5,10a-bis(acetyloxy)-3-(butanoyloxy)-9,10-dihydroxy-2,9-dimethyl-8-(prop-1-en-2-yl)-2,3,3a,4,5,8,8a,9,10,10a-decahydro-1H-10,4a-(epoxymethano)benzo[f]azulen-4-yl benzoate	C35H44O11	PGAJUQOMDBGDPH-BYYJYFEHSA-N	[H][C@]12[C@@H](OC(=O)CCC)[C@@H](C)C[C@]1(OC(C)=O)[C@]1(O)OC[C@]3([C@H](OC(C)=O)C=C[C@H](C(C)=C)[C@@]3([H])[C@]1(C)O)[C@@H]2OC(=O)c1ccccc1	InChI=1S/C35H44O11/c1-8-12-26(38)44-28-20(4)17-34(46-22(6)37)27(28)30(45-31(39)23-13-10-9-11-14-23)33-18-42-35(34,41)32(7,40)29(33)24(19(2)3)15-16-25(33)43-21(5)36/h9-11,13-16,20,24-25,27-30,40-41H,2,8,12,17-18H2,1,3-7H3/t20-,24+,25+,27+,28-,29-,30+,32-,33+,34+,35+/m0/s1		chebi:50477	chebi:36054	chebi:47622	chebi:37407	chebi:38131		pmid	12808253;	;formula	C35H44O11;	;reaxys	9461711
chebi:59716				lithium squarate		dilithium squarate	InChI=1S/C4H2O4.2Li/c5-1-2(6)4(8)3(1)7;;/h5-6H;;/q;2*+1/p-2	125.92200	[Li+].[Li+].[O-]c1c([O-])c(=O)c1=O	SOCJEFTZDJUXNO-UHFFFAOYSA-L	C4Li2O4	dilithium 3,4-dioxocyclobut-1-ene-1,2-diolate				beilstein	6447461;	;reaxys	6447461;	;formula	C4Li2O4
chebi:89388				(9S,10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid		CC/C=C/C/C=C/C=C/C(CCCCCCCC(=O)O)O	294.430	C18H30O3	(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoic acid	9-Hydroxy-(S-(E,Z,Z))-10-12-15-Octadecatrienoic acid	4-Acetylpiperidinium Chloride	9-Hydroxy-10,12,15-octadecatrienoic acid	InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3+,8-6+,14-11+	RIGGEAZDTKMXSI-JPAZTHTMSA-N				cas	89886-42-0;	;hmdb	HMDB31934;	;pmid	20671299;	;formula	C18H30O3
chebi:126078				(6R,7R,8S)-4-(benzenesulfonyl)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C24H26N2O4S	InChI=1S/C24H26N2O4S/c1-17(2)8-9-18-10-12-19(13-11-18)24-21-14-25(15-23(28)26(21)22(24)16-27)31(29,30)20-6-4-3-5-7-20/h3-7,10-13,17,21-22,24,27H,14-16H2,1-2H3/t21-,22+,24+/m0/s1	CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4	438.541	VZUXFTGZMHEPAS-WMTXJRDZSA-N				lincs	LSM-37645;	;formula	C24H26N2O4S
chebi:125530				LSM-37041		InChI=1S/C16H22BrN3O4/c1-24-13-8-9-14(17)12(10-13)11-18-19-15(21)6-4-2-3-5-7-16(22)20-23/h8-11,23H,2-7H2,1H3,(H,19,21)(H,20,22)	C16H22BrN3O4	400.268	COC1=CC(=C(C=C1)Br)C=NNC(=O)CCCCCCC(=O)NO	QEGOQCQSDOEZQA-UHFFFAOYSA-N		chebi:51683		lincs	LSM-37041;	;formula	C16H22BrN3O4
chebi:128050				1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C37H46Cl2N4O7/c1-23-18-43(24(2)21-44)36(45)29-16-27(40-37(46)41-28-10-13-33-34(17-28)49-22-48-33)9-12-32(29)50-25(3)7-5-6-14-47-35(23)20-42(4)19-26-8-11-30(38)31(39)15-26/h8-13,15-17,23-25,35,44H,5-7,14,18-22H2,1-4H3,(H2,40,41,46)/t23-,24+,25-,35+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl	729.691	C37H46Cl2N4O7	APSCYXRJDHETQP-XLYBNKOLSA-N		chebi:24995		lincs	LSM-39606;	;formula	C37H46Cl2N4O7
chebi:58468				3-aminoalanine zwitterion		NC(C[NH3+])C([O-])=O	2-amino-3-ammoniopropanoate	2,3-diaminopropanoate	PECYZEOJVXMISF-UHFFFAOYSA-N	C3H8N2O2	InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)	104.10780				metacyc	CPD-1782;	;formula	C3H8N2O2
chebi:36085				trihydroxybenzoate		trihydroxybenzoates		chebi:24675		
chebi:72753				6-hydroxy-L-dopa		2,4,5-trihydroxyphenyl-L-alanine	6-Hydroxydopa	L-2,4,5-Trihydroxyphenylalanine	213.18730	C9H11NO5	L-6-Hydroxydopa	2,4,5-trihydroxy-L-phenylalanine	2,5-dihydroxy-L-tyrosine	InChI=1S/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-13H,1,10H2,(H,14,15)/t5-/m0/s1	N[C@@H](Cc1cc(O)c(O)cc1O)C(O)=O	6-OH-DOPA	YLKRUSPZOTYMAT-YFKPBYRVSA-N		chebi:83822		cas	27244-64-0;	;pmid	679980	6773617	568070	8467861	4672239	1115997	475556	1972067;	;formula	C9H11NO5;	;reaxys	4468545
chebi:100566				N-[(1S,3S,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		411.452	InChI=1S/C22H25N3O5/c1-25(2)20(27)10-15-9-17-16-8-14(24-22(28)13-4-3-7-23-11-13)5-6-18(16)30-21(17)19(12-26)29-15/h3-8,11,15,17,19,21,26H,9-10,12H2,1-2H3,(H,24,28)/t15-,17-,19-,21+/m0/s1	C22H25N3O5	CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CN=CC=C4	IUZUJTQXZTXMFN-WRGRXTPVSA-N				lincs	LSM-11940;	;formula	C22H25N3O5
chebi:64182				3-demethylubiquinol-10		851.33280	3-demethylubiquinol-10	VLMQNHNMQVLPQI-AVRCVIBKSA-N	InChI=1S/C58H90O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,59-61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+	2-decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinol	C58H90O4	2-decaprenyl-5-hydroxy-6-methoxy-3-methylhydroquinone	5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-3-methoxy-6-methylbenzene-1,2,4-triol	COc1c(O)c(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O				formula	C58H90O4
chebi:22736				benzoyl-CoAs				chebi:61940		
chebi:84709				alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFoO[CH2]5CO2Me		C49H80N6O27	methyl 6-{[4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl]oxy}hexanoate	5-methoxycarbonylpentyl N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminide	InChI=1S/C49H80N6O27/c1-19-26(50-13-56)32(63)38(69)44(72-19)78-40-34(65)28(52-15-58)21(3)74-46(40)80-42-36(67)30(54-17-60)23(5)76-48(42)82-43-37(68)31(55-18-61)24(6)77-49(43)81-41-35(66)29(53-16-59)22(4)75-47(41)79-39-33(64)27(51-14-57)20(2)73-45(39)71-12-10-8-9-11-25(62)70-7/h13-24,26-49,63-69H,8-12H2,1-7H3,(H,50,56)(H,51,57)(H,52,58)(H,53,59)(H,54,60)(H,55,61)/t19-,20-,21-,22-,23-,24-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45+,46-,47-,48-,49-/m1/s1	methyl 6-{[4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannosyl]oxy}hexanoate	YMFIWPINWGXZIM-OZAYIRNPSA-N	5-methoxycarbonylpentyl 4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranoside	1185.18350	alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFoO[CH2]5CO2Me	methyl 6-{[N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosaminyl]oxy}hexanoate	COC(=O)CCCCCO[C@H]1O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]1O		chebi:25248		pmid	25263136;	;formula	C49H80N6O27;	;reaxys	27628889
chebi:101850				N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]acetamide		InChI=1S/C23H24F5N3O4/c24-15-7-13(8-16(25)9-15)11-29-21(33)10-18-5-6-19(20(12-32)35-18)31-22(34)30-17-3-1-14(2-4-17)23(26,27)28/h1-4,7-9,18-20,32H,5-6,10-12H2,(H,29,33)(H2,30,31,34)/t18-,19+,20-/m1/s1	C23H24F5N3O4	C1C[C@@H]([C@H](O[C@H]1CC(=O)NCC2=CC(=CC(=C2)F)F)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	501.447	CXBDXCVDLXJCMX-HSALFYBXSA-N				lincs	LSM-13212;	;formula	C23H24F5N3O4
chebi:36583				4-(dioxo-lambda(6)-sulfanyl)morpholine		[H]S(=O)(=O)N1CCOCC1	4-(dioxidosulfanyl)morpholine	151.18520	C4H9NO3S	InChI=1S/C4H9NO3S/c6-9(7)5-1-3-8-4-2-5/h9H,1-4H2	4-(dioxo-lambda(6)-sulfanyl)morpholine	UJGSPQGOMONRFJ-UHFFFAOYSA-N				formula	C4H9NO3S
chebi:111768				N-[(2S,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclohexanecarboxamide		InChI=1S/C29H38ClN3O6S/c1-19-16-33(20(2)18-34)29(36)24-10-7-11-25(31-28(35)21-8-5-4-6-9-21)27(24)39-26(19)17-32(3)40(37,38)23-14-12-22(30)13-15-23/h7,10-15,19-21,26,34H,4-6,8-9,16-18H2,1-3H3,(H,31,35)/t19-,20+,26+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO	ODSKXFDDLKDNDM-OUDXUNEISA-N	C29H38ClN3O6S	592.149		chebi:35358		lincs	LSM-23181;	;formula	C29H38ClN3O6S
chebi:80625				alpha-Fluoro-beta-ureidopropionic acid		150.10840	2-Fluoro-3-ureidopropionic acid	InChI=1S/C4H7FN2O3/c5-2(3(8)9)1-7-4(6)10/h2H,1H2,(H,8,9)(H3,6,7,10)	C4H7FN2O3	NC(=O)NCC(F)C(O)=O	FKTHAKABFGARQH-UHFFFAOYSA-N		chebi:33575		cas	5006-64-4;	;kegg	C16631;	;formula	C4H7FN2O3
chebi:117462				2-[(1R,3R,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclopentylacetamide		C26H31N3O5	C1CCC(C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5	465.542	MCJXNBRGFCMFNB-RIPRBREISA-N	InChI=1S/C26H31N3O5/c30-15-23-25-21(13-19(33-23)14-24(31)27-16-8-4-5-9-16)20-12-18(10-11-22(20)34-25)29-26(32)28-17-6-2-1-3-7-17/h1-3,6-7,10-12,16,19,21,23,25,30H,4-5,8-9,13-15H2,(H,27,31)(H2,28,29,32)/t19-,21+,23-,25-/m1/s1				lincs	LSM-28911;	;formula	C26H31N3O5
chebi:88930				PC(14:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))		Lecithin	PC(14:1w5/22:5w6)	GPCho(14:1w5/22:5w6)	Phosphatidylcholine(14:1w5/22:5w6)	Phosphatidylcholine(14:1n5/22:5n6)	GPCho(14:1/22:5)	KFMGBOJDAOKOJL-OBYOARCJSA-N	PC(14:1/22:5)	GPCho(14:1n5/22:5n6)	GPCho(36:6)	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(14:1/22:5)	InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h13-16,19-20,22-23,25,27,31,33,42H,6-12,17-18,21,24,26,28-30,32,34-41H2,1-5H3/b15-13-,16-14-,20-19-,23-22-,27-25-,33-31-/t42-/m1/s1	C44H76NO8P	Phosphatidylcholine(36:6)	PC(36:6)	PC aa C36:6	1-Myristoleoyl-2-osbondoyl-sn-glycero-3-phosphocholine	(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	1-Myristoleoyl-2-docosapentaenoyl-sn-glycero-3-phosphocholine	778.052	PC(14:1n5/22:5n6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07923;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H76NO8P;	;pmid	24023812
chebi:38344				hellebrigenin		C24H32O6	416.50728	Bufotalidin	Gellebrigenin	3beta,5,14-trihydroxy-19-oxo-5beta-bufa-20,22-dienolide	TVKPTWJPKVSGJB-IPTZTYHUSA-N	[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@]3(O)C1CC[C@]1(O)C[C@@H](O)CC[C@]21C=O)c1ccc(=O)oc1	InChI=1S/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17+,18-,19?,21+,22-,23-,24-/m0/s1		chebi:38149	chebi:131565	chebi:36836		cas	465-90-7;	;beilstein	56259;	;kegg	C16969;	;formula	C24H32O6
chebi:75727				luteolin 5-O-glucuronide		InChI=1S/C21H18O12/c22-8-4-13-15(11(25)6-12(31-13)7-1-2-9(23)10(24)3-7)14(5-8)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1	O[C@H]1[C@H](Oc2cc(O)cc3oc(cc(=O)c23)-c2ccc(O)c(O)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-4H-chromen-5-yl beta-D-glucopyranosiduronic acid	462.36040	FPKBUYIIWUFWOS-ZFORQUDYSA-N	luteolin 5-O-beta-D-glucopyranosiduronic acid	C21H18O12	Luteolin 5-glucuronide	luteolin 5-O-beta-D-glucoronopyranoside		chebi:25091		reaxys	7674452;	;formula	C21H18O12;	;lipid_maps_instance	LMPK12110639
chebi:62858				4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol		RIYSMWRELQLQLB-JFOSXXDBSA-N	4,6-O-(1-carboxyethylidene)-beta-D-Manp-(1->4)-beta-D-GlcpA-(1->2)-alpha-D-Manp-(1->3)-beta-D-Glcp-(1->4)-alpha-D-Glcp-1-diphospho-ditrans,polycis-undecaprenol	InChI=1S/C88H142O35P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-111-124(106,107)123-125(108,109)122-85-73(100)68(95)75(63(48-91)114-85)116-84-74(101)77(66(93)62(47-90)112-84)117-86-79(67(94)65(92)61(46-89)113-86)119-83-72(99)70(97)78(80(120-83)81(102)103)118-82-71(98)69(96)76-64(115-82)49-110-88(13,121-76)87(104)105/h24,26,28,30,32,34,36,38,40,42,44,61-80,82-86,89-101H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,102,103)(H,104,105)(H,106,107)(H,108,109)/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71+,72-,73-,74-,75-,76-,77+,78+,79+,80+,82+,83-,84+,85-,86-,88?/m1/s1	4,6-CH3(CO2H)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol	4,6-CH3(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol	4,6-Me(CO2H)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol	C88H142O35P2	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]5COC(C)(O[C@H]5[C@H](O)[C@@H]4O)C(O)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O	1821.99560	4,6-O-(1-carboxyethylidene)-beta-D-mannopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-glucopyranose	4,6-O-(1-carboxyethylidene)-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol		chebi:26186		pmid	1657892;	;formula	C88H142O35P2
chebi:74054				(11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11Z,14Z,17Z)-3-oxoicosa-11,14,17-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	3-oxo-(11Z,14Z,17Z)-eicosatrienoyl-CoA(4-)	3-keto-(11cis,14cis,17cis)-icosatrienoyl-CoA(4-)	3-keto-(11Z,14Z,17Z)-icosatrienoyl-CoA(4-)	(11Z,14Z,17Z)-3-oxoeicosatrienoyl-CoA(4-)	(11Z,14Z,17Z)-3-oxoeicosatrienoyl-conezyme A(4-)	3-oxo-C20:3(n-3)-CoA(4-)	3-oxo-(11Z,14Z,17Z)-icosatrienoyl-coenzyme A(4-)	InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-28,30,34-36,40,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1	C41H62N7O18P3S	1065.95300	DFYFQQXXTCLFNG-UBQHHBPXSA-J	3-keto-(11Z,14Z,17Z)-eicosatrienoyl-CoA(4-)	(11Z,14Z,17Z)-3-oxoicosatrienoyl-conezyme A(4-)	(11Z,14Z,17Z)-3-oxoeicosatrienoyl-CoA	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:57347		formula	C41H62N7O18P3S
chebi:17147		chebi:2027	chebi:12105	chebi:20541		5-amino-4-chloro-2-(2,3-dihydroxyphenyl)pyridazin-3(2H)-one		C10H8ClN3O3	5-Amino-4-chloro-2-(2',3'-dihydroxyphenyl)-3(2H)-pyridazinone	253.64164	5-amino-4-chloro-2-(2,3-dihydroxyphenyl)pyridazin-3(2H)-one	Chloridazon catechol	5-amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone	InChI=1S/C10H8ClN3O3/c11-8-5(12)4-13-14(10(8)17)6-2-1-3-7(15)9(6)16/h1-4,15-16H,12H2	NGWWIKMKDDRAOU-UHFFFAOYSA-N	Nc1cnn(-c2cccc(O)c2O)c(=O)c1Cl	5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone				kegg	C04798;	;formula	C10H8ClN3O3
chebi:91975				5-ethyl-N-[2-methoxy-5-(4-morpholinylsulfonyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide		InChI=1S/C22H28N2O5S2/c1-3-15-4-7-20-16(12-15)13-21(30-20)22(25)23-18-14-17(5-6-19(18)28-2)31(26,27)24-8-10-29-11-9-24/h5-6,13-15H,3-4,7-12H2,1-2H3,(H,23,25)	C22H28N2O5S2	464.601	HFHMZZBOHTVBEJ-UHFFFAOYSA-N	CCC1CCC2=C(C1)C=C(S2)C(=O)NC3=C(C=CC(=C3)S(=O)(=O)N4CCOCC4)OC				lincs	LSM-1937;	;formula	C22H28N2O5S2
chebi:120419				N-[1-(4-chlorophenyl)sulfonyl-2-pyrrolidinyl]-4-methyl-1-piperazinecarboxamide		CN1CCN(CC1)C(=O)NC2CCCN2S(=O)(=O)C3=CC=C(C=C3)Cl	386.898	C16H23ClN4O3S	NCFVGHOFJUWJJW-UHFFFAOYSA-N	InChI=1S/C16H23ClN4O3S/c1-19-9-11-20(12-10-19)16(22)18-15-3-2-8-21(15)25(23,24)14-6-4-13(17)5-7-14/h4-7,15H,2-3,8-12H2,1H3,(H,18,22)		chebi:35358		lincs	LSM-31862;	;formula	C16H23ClN4O3S
chebi:81155				Mallogenin-3-o-alpha-L-rhamnopyranoside		C29H44O9	C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3[C@@H](O)C[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H](O)[C@H](O)[C@H]1O	536.65430	InChI=1S/C29H44O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-6-8-27(2)16(11-17)4-5-19-22(27)20(30)12-28(3)18(7-9-29(19,28)35)15-10-21(31)36-13-15/h10,14,16-20,22-26,30,32-35H,4-9,11-13H2,1-3H3/t14-,16-,17-,18+,19+,20-,22+,23-,24+,25+,26-,27-,28+,29-/m0/s1	HFMLTKBZNAPPNY-CZJLSCGSSA-N	Malloside		chebi:38092		cas	17489-40-6;	;kegg	C17522;	;formula	C29H44O9
chebi:78657				N-acylphytosphingosine-1-phosphoethanolamine zwitterion		CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC([*])=O	N-acyl-4-hydroxysphinganine-1-phosphoethanolamine zwitterion	N-acyl-4-hydroxysphinganine-1-phosphoethanolamine	C21H44N2O7PR		chebi:73202		pmid	19454763;	;formula	C21H44N2O7PR
chebi:78688				2,4-diacetylphloroglucinol		PIFFQYJYNWXNGE-UHFFFAOYSA-N	210.18340	1,1'-(2,4,6-trihydroxy-1,3-phenylene)diethanone	5-acetyl-2,4,6-trihydroxyacetophenone	2,4,6-trihydroxy-1,3-diacetylbenzene	diacetylphloroglucinol	CC(=O)c1c(O)cc(O)c(C(C)=O)c1O	InChI=1S/C10H10O5/c1-4(11)8-6(13)3-7(14)9(5(2)12)10(8)15/h3,13-15H,1-2H3	1,1'-(2,4,6-Trihydroxy-1,3-phenylene)bisethanone	C10H10O5	1-(3-acetyl-2,4,6-trihydroxyphenyl)ethanone	1,5-diacetyl-2,4,6-trihydroxybenzene		chebi:76224	chebi:51867	chebi:46640		cas	2161-86-6;	;wikipedia	2\,4-Diacetylphloroglucinol;	;pmid	15826166	24742073	22448105	24689296	18058176	24747907	15759041;	;formula	C10H10O5;	;reaxys	1881572
chebi:118974				2-cyclopropyl-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]acetamide		InChI=1S/C26H30N2O4/c29-17-24-23(28-26(31)14-18-6-7-18)13-12-22(32-24)15-25(30)27-16-19-8-10-21(11-9-19)20-4-2-1-3-5-20/h1-5,8-13,18,22-24,29H,6-7,14-17H2,(H,27,30)(H,28,31)/t22-,23-,24-/m0/s1	434.528	C26H30N2O4	RLBPWNWBWPNMOA-HJOGWXRNSA-N	C1CC1CC(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC=C(C=C3)C4=CC=CC=C4				lincs	LSM-30423;	;formula	C26H30N2O4
chebi:16301		chebi:44396	chebi:7585	chebi:14658		nitrite		[NO2](-)	NO2	dioxonitrate(III)	NO2(-)	nitrite	dioxidonitrate(1-)	nitrite anion	IOVCWXUNBOPUCH-UHFFFAOYSA-M	[O-]N=O	NITRITE ION	dioxonitrate(1-)	nitrous acid, ion(1-)	nitrite(1-)	46.00554	Nitrite	Nitrit	InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1				wikipedia	Nitrite;	;pdbechem	NO2;	;kegg	C00088;	;formula	NO2;	;gmelin	977;	;cas	14797-65-0
chebi:36109				piperidinecarboxylate		piperidinecarboxylates		chebi:35757		
chebi:50159				canrenoate		C22H29O4	3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate	17beta-hydroxy-3-oxo-21a-homopregna-4,6-dien-21a-oate	PBKZPPIHUVSDNM-WNHSNXHDSA-M	InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/p-1/t16-,17+,18+,20+,21+,22-/m1/s1	357.46326	[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)CCC([O-])=O)[C@]1([H])C=CC1=CC(=O)CC[C@]21C		chebi:50160		beilstein	6282718;	;formula	C22H29O4
chebi:69648				Lonijaposide J		[Cl-].[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\\C=C\\c2ccc[n+](CCO)c2)[C@H]1C=C)C(=O)OC	529.96500	InChI=1S/C24H32NO10.ClH/c1-3-15-16(7-6-14-5-4-8-25(11-14)9-10-26)17(22(31)32-2)13-33-23(15)35-24-21(30)20(29)19(28)18(12-27)34-24;/h3-8,11,13,15-16,18-21,23-24,26-30H,1,9-10,12H2,2H3;1H/q+1;/p-1/b7-6+;/t15-,16+,18-,19-,20+,21-,23+,24+;/m1./s1	NXVSHRKSOYHAHU-GVTJHXRVSA-M	C24H32ClNO10				pmid	21942812;	;formula	C24H32ClNO10
chebi:123146				1-(4-bromophenyl)-5-[(1,2,5-trimethyl-3-pyrrolyl)methylidene]-1,3-diazinane-2,4,6-trione		SQNZSJFUVRJCCH-UHFFFAOYSA-N	InChI=1S/C18H16BrN3O3/c1-10-8-12(11(2)21(10)3)9-15-16(23)20-18(25)22(17(15)24)14-6-4-13(19)5-7-14/h4-9H,1-3H3,(H,20,23,25)	402.242	CC1=CC(=C(N1C)C)C=C2C(=O)NC(=O)N(C2=O)C3=CC=C(C=C3)Br	C18H16BrN3O3				lincs	LSM-34588;	;formula	C18H16BrN3O3
chebi:91336				N-[4-[[4-(4-methyl-1-piperazinyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]thio]phenyl]cyclopropanecarboxamide		CC1=CC(=NN1)NC2=NC(=NC(=C2)N3CCN(CC3)C)SC4=CC=C(C=C4)NC(=O)C5CC5	464.588	InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)	C23H28N8OS	GCIKSSRWRFVXBI-UHFFFAOYSA-N				lincs	LSM-1021;	;formula	C23H28N8OS
chebi:127271				1-[(1R,2aR,8bR)-1-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone		InChI=1S/C25H28N2O4/c28-16-22-24-19-8-4-5-9-20(19)26(25(30)18-10-12-31-13-11-18)15-21(24)27(22)23(29)14-17-6-2-1-3-7-17/h1-9,18,21-22,24,28H,10-16H2/t21-,22-,24+/m0/s1	420.502	QALVRHUHRKABFC-WPFOTENUSA-N	C1COCCC1C(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C52	C25H28N2O4				lincs	LSM-38831;	;formula	C25H28N2O4
chebi:99313				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)OC[C@H]1C)C)OC)C	C24H37N5O5S	507.648	LWIIWTGMFNHRDM-NJNPRVFISA-N	InChI=1S/C24H37N5O5S/c1-7-10-29-12-17(2)22(33-6)13-28(5)24(30)20-9-8-19(11-21(20)34-15-18(29)3)26-35(31,32)23-14-27(4)16-25-23/h8-9,11,14,16-18,22,26H,7,10,12-13,15H2,1-6H3/t17-,18+,22+/m0/s1		chebi:24995		lincs	LSM-10692;	;formula	C24H37N5O5S
chebi:73482				grixazone A(1-)		CBXHEDPBKOZZSI-NSHDSACASA-M	(2R)-2-acetamido-3-[(2-amino-8-formyl-3-oxo-3H-phenoxazin-1-yl)sulfanyl]propanoate	grixazone A anion	[H]C(=O)c1ccc2oc3cc(=O)c(N)c(SC[C@H](NC(C)=O)C([O-])=O)c3nc2c1	InChI=1S/C18H15N3O6S/c1-8(23)20-11(18(25)26)7-28-17-15(19)12(24)5-14-16(17)21-10-4-9(6-22)2-3-13(10)27-14/h2-6,11H,7,19H2,1H3,(H,20,23)(H,25,26)/p-1/t11-/m0/s1	grixazone A	400.38500	C18H14N3O6S		chebi:59814		metacyc	CPD-14874;	;formula	C18H14N3O6S;	;pmid	17003031
chebi:90830				VSWKTWFPNLAV		C72H102N16O16	L-Val-L-Ser-L-Trp-L-Lys-L-Thr-L-Trp-L-Phe-L-Pro-L-Asn-L-Leu-L-Ala-L-Val	L-valyl-L-seryl-L-tryptophyl-L-lysyl-L-threonyl-L-tryptophyl-L-phenylalanyl-L-prolyl-L-asparaginyl-L-leucyl-L-alanyl-L-valine	C=1C=CC=C(C1)C[C@@H](C(N2[C@H](C(=O)N[C@@H](CC(=O)N)C(N[C@H](C(N[C@H](C(N[C@H](C(=O)O)C(C)C)=O)C)=O)CC(C)C)=O)CCC2)=O)NC([C@H](CC3=CNC=4C=CC=CC34)NC([C@H](C(O)C)NC([C@@H](NC([C@H](CC5=CNC=6C=CC=CC56)NC([C@@H](NC([C@@H](N)C(C)C)=O)CO)=O)=O)CCCCN)=O)=O)=O	Val-Ser-Trp-Lys-Thr-Trp-Phe-Pro-Asn-Leu-Ala-Val	1447.681	ZYKYLICTRPPEAR-YNVYRQEYSA-N	InChI=1S/C72H102N16O16/c1-37(2)29-50(63(94)78-40(7)61(92)86-59(39(5)6)72(103)104)80-66(97)53(33-57(74)91)82-68(99)56-26-18-28-88(56)71(102)54(30-42-19-10-9-11-20-42)84-65(96)52(32-44-35-77-48-24-15-13-22-46(44)48)83-70(101)60(41(8)90)87-62(93)49(25-16-17-27-73)79-64(95)51(31-43-34-76-47-23-14-12-21-45(43)47)81-67(98)55(36-89)85-69(100)58(75)38(3)4/h9-15,19-24,34-35,37-41,49-56,58-60,76-77,89-90H,16-18,25-33,36,73,75H2,1-8H3,(H2,74,91)(H,78,94)(H,79,95)(H,80,97)(H,81,98)(H,82,99)(H,83,101)(H,84,96)(H,85,100)(H,86,92)(H,87,93)(H,103,104)/t40-,41?,49-,50-,51-,52-,53-,54-,55-,56-,58-,59-,60-/m0/s1		chebi:15841		pmid	26405107;	;formula	C72H102N16O16
chebi:76475				(3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-CoA(4-)		(3R)-hydroxy-(19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA	IGBKAKZHTGQNCW-QPNOSJOJSA-J	D-3-hydroxy-(19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(R)-3-hydroxy-(19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA(4-)	(3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-coenzyme A(4-)	(R)-3-OH-C34:5(omega-3)-CoA(4-)	1260.31000	(R)-3-hydroxy-(19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-coenzyme A(4-)	C55H88N7O18P3S	InChI=1S/C55H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,41-44,48-50,54,63,66-67H,4,7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t43-,44-,48-,49-,50+,54-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriaconta-19,22,25,28,31-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}		chebi:84948	chebi:57319	chebi:65102		formula	C55H88N7O18P3S
chebi:69014				Pseudopterosin G-J aglycone		QYYIMVMYWAMAAS-DDHJSBNISA-N	InChI=1S/C20H28O2/c1-10(2)8-14-9-12(4)15-7-6-11(3)16-18(15)17(14)13(5)19(21)20(16)22/h8,11-12,14-15,21-22H,6-7,9H2,1-5H3/t11-,12-,14+,15+/m0/s1	(4S,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalene-1,2-diol	C20H28O2	300.43510	[H][C@@]12CC[C@H](C)c3c(O)c(O)c(C)c([C@@H](C[C@@H]1C)C=C(C)C)c23				pmid	21978379;	;formula	C20H28O2
chebi:88374				2-Methylpentane		C6H14	AFABGHUZZDYHJO-UHFFFAOYSA-N	CCCC(C)C	2-Methyl-pentane	InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3	86.176	2-methylpentane		chebi:18310		wikipedia	2-Methylpentane;	;hmdb	HMDB61884;	;pmid	422277	17314143	24421258	10537374;	;formula	C6H14
chebi:104004				2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(10-phenothiazinyl)ethanone		InChI=1S/C27H24N3OS/c1-19-12-14-20(15-13-19)23-17-28(26-11-6-16-29(23)26)18-27(31)30-21-7-2-4-9-24(21)32-25-10-5-3-8-22(25)30/h2-5,7-10,12-15,17H,6,11,16,18H2,1H3/q+1	C27H24N3OS	CC1=CC=C(C=C1)C2=C[N+](=C3N2CCC3)CC(=O)N4C5=CC=CC=C5SC6=CC=CC=C64	RPGOXHQIGQMAPM-UHFFFAOYSA-N	438.566				lincs	LSM-15358;	;formula	C27H24N3OS
chebi:21994				5-glycosyloxy-L-lysine		O(5)-glycosyl-L-hydroxylysine		chebi:35272		formula	
chebi:72427				phosphatidylcholine 37:4		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC(37:4)	PC 37:4	GPCho(37:4)	phosphatidylcholine(37:4)	C45H82NO8P		chebi:57643		formula	C45H82NO8P
chebi:122085				2-amino-4-(2-ethoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile		337.373	InChI=1S/C19H19N3O3/c1-4-24-14-8-6-5-7-12(14)16-13(10-20)18(21)25-15-9-11(2)22(3)19(23)17(15)16/h5-9,16H,4,21H2,1-3H3	CCOC1=CC=CC=C1C2C(=C(OC3=C2C(=O)N(C(=C3)C)C)N)C#N	DUHYBUYIOGEWLH-UHFFFAOYSA-N	C19H19N3O3				lincs	LSM-33528;	;formula	C19H19N3O3
chebi:102886				N-[(1S,3R,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-fluorobenzenesulfonamide		C29H29FN2O6S	InChI=1S/C29H29FN2O6S/c30-20-5-8-23(9-6-20)39(35,36)31-21-7-10-26-24(13-21)25-14-22(37-27(17-33)29(25)38-26)15-28(34)32-12-11-18-3-1-2-4-19(18)16-32/h1-10,13,22,25,27,29,31,33H,11-12,14-17H2/t22-,25+,27+,29-/m1/s1	552.616	C1CN(CC2=CC=CC=C21)C(=O)C[C@H]3C[C@@H]4[C@H]([C@@H](O3)CO)OC5=C4C=C(C=C5)NS(=O)(=O)C6=CC=C(C=C6)F	RHYJRBPAXZYDBS-CMRYXKCBSA-N				lincs	LSM-14232;	;formula	C29H29FN2O6S
chebi:109023				1-[4-(2-methoxyphenyl)-1-piperazinyl]-2-[[5-(2-methyl-3-furanyl)-1,3,4-oxadiazol-2-yl]thio]ethanone		C20H22N4O4S	YZBGMCRGUVPUHK-UHFFFAOYSA-N	414.480	CC1=C(C=CO1)C2=NN=C(O2)SCC(=O)N3CCN(CC3)C4=CC=CC=C4OC	InChI=1S/C20H22N4O4S/c1-14-15(7-12-27-14)19-21-22-20(28-19)29-13-18(25)24-10-8-23(9-11-24)16-5-3-4-6-17(16)26-2/h3-7,12H,8-11,13H2,1-2H3				lincs	LSM-20421;	;formula	C20H22N4O4S
chebi:64587				sphingomyelin 34:2		[H][C@@](O)([*])[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	700.55	SM(34:2)	sphingomyelin (34:2)	SM 34:2	C39H77N2O6P		chebi:64583		pmid	19347970;	;formula	C39H77N2O6P
chebi:73397				Arg-Asn-Gln-Arg		C21H40N12O7	XUBLMYHWSFRACH-CYDGBPFRSA-N	L-Arg-L-Asn-L-Gln-L-Arg	572.61850	R-N-Q-R	InChI=1S/C21H40N12O7/c22-10(3-1-7-29-20(25)26)16(36)33-13(9-15(24)35)18(38)31-11(5-6-14(23)34)17(37)32-12(19(39)40)4-2-8-30-21(27)28/h10-13H,1-9,22H2,(H2,23,34)(H2,24,35)(H,31,38)(H,32,37)(H,33,36)(H,39,40)(H4,25,26,29)(H4,27,28,30)/t10-,11-,12-,13-/m0/s1	RNQR	N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O	L-arginyl-L-asparaginyl-L-glutaminyl-L-arginine		chebi:48030		formula	C21H40N12O7
chebi:87270				2-(pentyloxy)ethyl acetate		CCCCCOCCOC(C)=O	2-(pentyloxy)ethyl acetate	INRKVKPTZMIOTG-UHFFFAOYSA-N	C9H18O3	InChI=1S/C9H18O3/c1-3-4-5-6-11-7-8-12-9(2)10/h3-8H2,1-2H3	174.23740		chebi:47622	chebi:25698		reaxys	1856516;	;formula	C9H18O3
chebi:73755				1,2-dimethylhydrazine		DMH	sym-dimethylhydrazine	symmetrical-dimethylhydrazine	InChI=1S/C2H8N2/c1-3-4-2/h3-4H,1-2H3	(MeNH)2	DIIIISSCIXVANO-UHFFFAOYSA-N	(CH3NH)2	N,N'-dimethylhydrazine	1,2-DMH	1,2-dimethylhydrazine	C2H8N2	SDMH	CNNC	1,2-Dimethylhydrazin	60.09830	hydrazomethane	MeNHNHMe				wikipedia	1\,2-dimethylhydrazine;	;kegg	C19176;	;formula	C2H8N2;	;cas	540-73-8;	;pmid	21193881;	;reaxys	1730826
chebi:31767				lead diacetate		lead diacetate	lead acetate (anhydrous)	GUWSLQUAAYEZAF-UHFFFAOYSA-L	CC1=[O][Pb]2(O1)OC(C)=[O]2	bis(acetato-kappa(2)O,O')lead	Bleizucker	Bleidiazetat	Bleidiacetat	InChI=1S/2C2H4O2.Pb/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2	325.28804	C4H6O4Pb	lead(II) acetate	salt of Saturn	Blei(II)-azetat	lead(2+) acetate	plumbous acetate	sugar of lead	lead acetate	2C2H3O2.Pb				beilstein	6919265	1099661;	;kegg	D01945;	;formula	C4H6O4Pb	2C2H3O2.Pb;	;gmelin	21797	327405	1042008;	;cas	301-04-2;	;pmid	4470991	25042713
chebi:8813				Retamine		JMXNBIDTNISOTA-HGSUQPQSSA-N	InChI=1S/C15H26N2O/c18-14-5-3-7-17-9-11-8-12(15(14)17)10-16-6-2-1-4-13(11)16/h11-15,18H,1-10H2/t11?,12?,13-,14-,15-/m0/s1	O[C@H]1CCCN2C[C@@H]3C[C@H](CN4CCCC[C@@H]34)[C@@H]12	Retamine	250.380	C15H26N2O				cas	2122-29-4;	;kegg	C10780;	;knapsack	C00002233;	;formula	C15H26N2O
chebi:108936				(2-methylanilino)thiourea		CC1=CC=CC=C1NNC(=S)N	YRABENKRWXQGMK-UHFFFAOYSA-N	C8H11N3S	InChI=1S/C8H11N3S/c1-6-4-2-3-5-7(6)10-11-8(9)12/h2-5,10H,1H3,(H3,9,11,12)	181.259				lincs	LSM-20334;	;formula	C8H11N3S
chebi:125130				2-[[(1S,5R)-7-[4-(2-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]thiazole		377.504	InChI=1S/C22H23N3OS/c1-26-20-5-3-2-4-17(20)15-6-8-16(9-7-15)22-18-12-25(13-19(22)24-18)14-21-23-10-11-27-21/h2-11,18-19,22,24H,12-14H2,1H3/t18-,19+,22?	COC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=NC=CS5	SCOMHRCFKVOFLZ-QIDMFYOTSA-N	C22H23N3OS				lincs	LSM-36592;	;formula	C22H23N3OS
chebi:124698				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		InChI=1S/C31H34F3N5O5/c1-19-16-39(20(2)18-40)28(41)15-22-14-25(36-29(42)21-10-12-35-13-11-21)8-9-26(22)44-27(19)17-38(3)30(43)37-24-6-4-23(5-7-24)31(32,33)34/h4-14,19-20,27,40H,15-18H2,1-3H3,(H,36,42)(H,37,43)/t19-,20-,27-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	613.629	C31H34F3N5O5	WSQKSOCZDSLUAF-OSOCVKALSA-N				lincs	LSM-36140;	;formula	C31H34F3N5O5
chebi:65773				3,5-dihydroxy-2-(1'-oxo-3'-hexadecenyl)-2-cyclohexene-1-one		CCCCCCCCCCCC\\C=C\\CC(=O)C1=C(O)CC(O)CC1=O	2-[(3E)-hexadec-3-enoyl]-3,5-dihydroxycyclohex-2-en-1-one	364.51880	C22H36O4	InChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)22-20(25)16-18(23)17-21(22)26/h13-14,18,23,25H,2-12,15-17H2,1H3/b14-13+	YEFDDSMURKQPEL-BUHFOSPRSA-N		chebi:51689	chebi:33823		pmid	17685388;	;formula	C22H36O4
chebi:92994				4-[(2-amino-3,5-dibromophenyl)methylamino]-1-cyclohexanol		InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2	C1CC(CCC1NCC2=CC(=CC(=C2N)Br)Br)O	JBDGDEWWOUBZPM-UHFFFAOYSA-N	378.102	C13H18Br2N2O				lincs	LSM-3260;	;formula	C13H18Br2N2O
chebi:114718				N-(1,3-benzothiazol-2-yl)-2-(2,6-dimethyl-4-morpholinyl)acetamide		InChI=1S/C15H19N3O2S/c1-10-7-18(8-11(2)20-10)9-14(19)17-15-16-12-5-3-4-6-13(12)21-15/h3-6,10-11H,7-9H2,1-2H3,(H,16,17,19)	305.397	C15H19N3O2S	FVWYHIRBYMNAMA-UHFFFAOYSA-N	CC1CN(CC(O1)C)CC(=O)NC2=NC3=CC=CC=C3S2		chebi:22475		lincs	LSM-26180;	;formula	C15H19N3O2S
chebi:93548				3-hydroxy-9-methoxy-6-oxo-7-(1-oxopentyl)-1-pentyl-2-benzo[b][1,4]benzodioxepincarboxylic acid		CCCCCC1=C2C(=CC(=C1C(=O)O)O)OC(=O)C3=C(O2)C=C(C=C3C(=O)CCCC)OC	JHEWMLHQNRHTQX-UHFFFAOYSA-N	C25H28O8	InChI=1S/C25H28O8/c1-4-6-8-9-15-21(24(28)29)18(27)13-20-23(15)32-19-12-14(31-3)11-16(17(26)10-7-5-2)22(19)25(30)33-20/h11-13,27H,4-10H2,1-3H3,(H,28,29)	456.486				lincs	LSM-3982;	;formula	C25H28O8
chebi:29313				selanyl		VUGWMQXJZSOYNI-UHFFFAOYSA-N	InChI=1S/HSe/h1H	79.96794	selanyl	HSe(.)	HSe	selenium monohydride	[Se][H]	hydridoselenium(.)				cas	13940-22-2;	;gmelin	68437;	;formula	HSe
chebi:129458				LSM-41009		ZJDDJVCOZFKVQY-PHIRODEFSA-N	InChI=1S/C29H35N3O5/c1-31-14-13-23-10-12-26(35-3)27(37-23)19-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23-,26-,27+/m0/s1	CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC	505.606	C29H35N3O5		chebi:24995		lincs	LSM-41009;	;formula	C29H35N3O5
chebi:4904		chebi:106883		etidocaine		InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)	VTUSIVBDOCDNHS-UHFFFAOYSA-N	CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C	276.41700	N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide	C17H28N2O	etidocaina	etidocainum	(+-)-N-(2,6-Dimethylphenyl)-2-(ethylpropylamino)butanamide	etidocaine	(+-)-2-(Ethylpropylamino)-2',6'-butyroxylidide		chebi:22475		wikipedia	Etidocaine;	;beilstein	2741181;	;kegg	D04095	C07530;	;formula	276.41700	C17H28N2O;	;cas	36637-18-0;	;pmid	9989796;	;reaxys	2741181
chebi:113895				2-fluoro-N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		YGCNTAWRLGQTMN-XJGOYTCSSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@H](C)CO	C30H33FN2O7S2	616.724	InChI=1S/C30H33FN2O7S2/c1-21-18-33(22(2)20-34)42(37,38)30-16-13-24(10-9-23-11-14-25(39-4)15-12-23)17-27(30)40-28(21)19-32(3)41(35,36)29-8-6-5-7-26(29)31/h5-8,11-17,21-22,28,34H,18-20H2,1-4H3/t21-,22-,28+/m1/s1		chebi:35358		lincs	LSM-25327;	;formula	C30H33FN2O7S2
chebi:100449				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]benzenesulfonamide		488.555	C24H28N2O7S	CJNJMLGGDUQPOS-ZUAOHOGDSA-N	InChI=1S/C24H28N2O7S/c27-15-22-24-20(13-17(32-22)14-23(28)26-8-10-31-11-9-26)19-12-16(6-7-21(19)33-24)25-34(29,30)18-4-2-1-3-5-18/h1-7,12,17,20,22,24-25,27H,8-11,13-15H2/t17-,20+,22+,24-/m0/s1	C1COCCN1C(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5		chebi:35358		lincs	LSM-11824;	;formula	C24H28N2O7S
chebi:46689				methyl alpha-D-arabinoside		methyl alpha-D-arabinopyranoside	InChI=1S/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4-,5+,6+/m1/s1	164.15648	CO[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	ZBDGHWFPLXXWRD-ZXXMMSQZSA-N	C6H12O5				beilstein	80724;	;formula	C6H12O5
chebi:48233				calcium peroxide		72.07680	InChI=1S/Ca.O2/c;1-2/q+2;-2	CaO2	Kalziumperoxid	LHJQIRIGXXHNLA-UHFFFAOYSA-N	calcium dioxide	Calciumperoxid	peroxidocalcium	cyc-CaO2	O1O[Ca]1				cas	1305-79-9;	;kegg	C18566;	;gmelin	674257;	;formula	CaO2
chebi:67519				19(E)-18-demethoxygardneramine		OYIKZKUMGCIROX-SVLGZIACSA-N	[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\\C1=C\\C)=Nc1c(OC)cc(OC)c(OC)c41	C22H26N2O4	382.45280	InChI=1S/C22H26N2O4/c1-5-11-9-24-14-8-22-17(24)6-12(11)13(14)10-28-21(22)23-19-15(25-2)7-16(26-3)20(27-4)18(19)22/h5,7,12-14,17H,6,8-10H2,1-4H3/b11-5-/t12-,13-,14-,17-,22-/m0/s1				pmid	21425787;	;formula	C22H26N2O4
chebi:114297				5-[3-[(2,4-dichlorophenyl)methoxy]-2-thiophenyl]-1,2-dihydro-1,2,4-triazole-3-thione		C13H9Cl2N3OS2	InChI=1S/C13H9Cl2N3OS2/c14-8-2-1-7(9(15)5-8)6-19-10-3-4-21-11(10)12-16-13(20)18-17-12/h1-5H,6H2,(H2,16,17,18,20)	ZHWRJEFPWDFZOG-UHFFFAOYSA-N	C1=CC(=C(C=C1Cl)Cl)COC2=C(SC=C2)C3=NC(=S)NN3	358.269		chebi:23697		lincs	LSM-25757;	;formula	C13H9Cl2N3OS2
chebi:31788				luteolin 7-O-neohesperidoside		C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)oc(cc4=O)-c3ccc(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	Luteoline-7-rhamnoglucoside	594.51810	Lonicerin	Luteolin 7-O-neohesperidoside	Veronicastroside	C27H30O15	2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside	Luteolin-7-rutinoside	InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1	SHPPXMGVUDNKLV-KMFFXDMSSA-N	7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one	Scolymoside	Luteolin-7-O-rhamnoside				metacyc	LUTEOLIN-7-O-NEOHESPERIDOSIDE;	;kegg	C12630;	;hmdb	HMDB05799;	;formula	C27H30O15;	;cas	25694-72-8;	;patent	KR20050005633;	;pmid	21656372	18600298	19771866;	;knapsack	C00004283;	;reaxys	1361176
chebi:34990				TRAM-34		1-[(2-Chlorophenyl)diphenylmethyl]-1H-pyrazole	InChI=1S/C22H17ClN2/c23-21-15-8-7-14-20(21)22(25-17-9-16-24-25,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-17H	Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1cccn1	C22H17ClN2	344.838	KBFUQFVFYYBHBT-UHFFFAOYSA-N	TRAM-34				kegg	C13784;	;formula	C22H17ClN2
chebi:100887				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-[oxo(propylamino)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid		DUBDZBJJIAHCBK-ZDEQEGDKSA-N	330.377	InChI=1S/C15H26N2O6/c1-2-5-16-15(21)17-7-10(18)8-22-9-13-12(17)4-3-11(23-13)6-14(19)20/h10-13,18H,2-9H2,1H3,(H,16,21)(H,19,20)/t10-,11-,12-,13+/m0/s1	CCCNC(=O)N1C[C@@H](COC[C@@H]2[C@@H]1CC[C@H](O2)CC(=O)O)O	C15H26N2O6				lincs	LSM-12261;	;formula	C15H26N2O6
chebi:84541				menaquinol-9		all-trans-1,4-dihydro-vitamin K2(45)	KNWZIPKBOGOFFC-UVZVDVBNSA-N	InChI=1S/C56H82O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40,57-58H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+	787.24910	C56H82O2	2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]naphthalene-1,4-diol	menaquinol-9	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1c(C)c(O)c2ccccc2c1O		chebi:18151		reaxys	3079216;	;formula	C56H82O2
chebi:34729				dopamine 4-O-sulfate		InChI=1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)	4-(2-Aminoethyl)-1,2-benzenediol 1-(hydrogen sulfate)	dopamine 4-monosulfate	DEKNNWJXAQTLFA-UHFFFAOYSA-N	3-Hydroxytyramine-4-O-sulfate	dopamine 4-sulfate	Dopamine 4-O-sulphate	[4-(2-aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid	C=1(C(=CC(=CC1)CCN)O)OS(O)(=O)=O	C8H11NO5S	4-(2-aminoethyl)-2-hydroxyphenyl hydrogen sulfate	233.243	3-Hydroxytyramine-4-O-sulphate		chebi:37919		lincs	LSM-37052;	;kegg	C13691;	;hmdb	HMDB04148;	;formula	C8H11NO5S;	;cas	38339-02-5;	;pmid	3182167	509357	3235502	17548063	3193848	6712357	11383609	4055948	1195131;	;reaxys	4456909
chebi:101403				N-[(2R,4aR,12aS)-2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide		C28H35N3O6	CC(C)C(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@@H](CC[C@@H](O3)CC(=O)NCC4=CC=C(C=C4)OC)N(C2=O)C	InChI=1S/C28H35N3O6/c1-17(2)27(33)30-19-7-12-24-22(13-19)28(34)31(3)23-11-10-21(37-25(23)16-36-24)14-26(32)29-15-18-5-8-20(35-4)9-6-18/h5-9,12-13,17,21,23,25H,10-11,14-16H2,1-4H3,(H,29,32)(H,30,33)/t21-,23-,25-/m1/s1	WOMWNJCZYVCUPK-GZGNHOFSSA-N	509.595		chebi:51683		lincs	LSM-12766;	;formula	C28H35N3O6
chebi:110790				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide		C24H33N3O5S	ZDHXOKWVDFHFNO-NJNPRVFISA-N	475.603	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C24H33N3O5S/c1-16-8-6-7-9-23(16)33(29,30)26-19-10-11-21-20(12-19)24(28)27(4)14-22(31-5)17(2)13-25-18(3)15-32-21/h6-12,17-18,22,25-26H,13-15H2,1-5H3/t17-,18+,22+/m0/s1		chebi:24995		lincs	LSM-22234;	;formula	C24H33N3O5S
chebi:51919				nafcillin sodium monohydrate		sodium 6beta-[(2-ethoxy-1-naphthoyl)amino]-2,2-dimethylpenam-3alpha-carboxylate hydrate	nafcillin sodium hydrate	Nafcil	C21H23N2NaO6S	InChI=1S/C21H22N2O5S.Na.H2O/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);;1H2/q;+1;/p-1/t15-,16+,19-;;/m1../s1	OCXSDHJRMYFTMA-KMFBOIRUSA-M	Nallpen	Unipen	[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C([O-])=O	Wy 3277	sodium (2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate	monohydrate of sodium salt of 6-(2-ethoxy-1-naphthamido)penicillanic acid	454.47200				cas	7177-50-6;	;beilstein	11001487;	;formula	C21H23N2NaO6S;	;patent	US3506645
chebi:93437				N-[4-methyl-2-(4-morpholinyl)-6-quinolinyl]cyclohexanecarboxamide		InChI=1S/C21H27N3O2/c1-15-13-20(24-9-11-26-12-10-24)23-19-8-7-17(14-18(15)19)22-21(25)16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H,22,25)	C21H27N3O2	BXVNPOBNVRBOOV-UHFFFAOYSA-N	353.459	CC1=CC(=NC2=C1C=C(C=C2)NC(=O)C3CCCCC3)N4CCOCC4				lincs	LSM-3840;	;formula	C21H27N3O2
chebi:80029				epothilone C		C1[C@](OC(C[C@@H](C(C([C@@H]([C@H]([C@H](CCCC=C1)C)O)C)=O)(C)C)O)=O)(/C(=C/C=2N=C(SC2)C)/C)[H]	BEFZAMRWPCMWFJ-QJKGZULSSA-N	epothilone C	(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]oxacyclohexadec-13-ene-2,6-dione	477.659	C26H39NO5S	InChI=1S/C26H39NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10,13,15-16,18,21-22,24,28,30H,7,9,11-12,14H2,1-6H3/b10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1		chebi:60831		kegg	C15694;	;knapsack	C00028252;	;pmid	12203301	10831849	11302486	19428248	12643694	23345004	15146525	16430229;	;formula	C26H39NO5S;	;reaxys	7606856
chebi:48027				(-)-dihydromyricetin		320.25098	(2S,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	C15H12O8	InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m1/s1	O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1	(2S,3S)-3,5,7,3',4',5'-hexahydroxyflavanone	KJXSIXMJHKAJOD-CABCVRRESA-N		chebi:28917		beilstein	6612734;	;reaxys	6612734;	;formula	C15H12O8
chebi:96256				N-[[(2R,3R)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)F)[C@H](C)CO	InChI=1S/C29H36FN3O5S/c1-20-17-33(21(2)19-34)29(35)26-14-23(13-12-22-8-5-4-6-9-22)16-31-28(26)38-27(20)18-32(3)39(36,37)25-11-7-10-24(30)15-25/h7,10-11,14-16,20-22,27,34H,4-6,8-9,17-19H2,1-3H3/t20-,21-,27+/m1/s1	FWJMPRMSYCMNDB-GNMOFYLKSA-N	557.679	C29H36FN3O5S		chebi:35358		lincs	LSM-7635;	;formula	C29H36FN3O5S
chebi:6752				Mepenzolate		339.429	QVXXCOQHOPMUHU-UHFFFAOYSA-N	C21H25NO3	C[N+]1(C)CCCC(C1)OC(=O)C([O-])(c1ccccc1)c1ccccc1	Mepenzolate	InChI=1S/C21H25NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19H,9,14-16H2,1-2H3				cas	25990-43-6;	;kegg	C07818;	;formula	C21H25NO3
chebi:44395		chebi:44380	chebi:44392		N-acetyl-beta-D-galactosamine 6-sulfate		2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-galactopyranose	C8H15NO9S	301.27100	beta-D-GalpNAc6S	CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O	WJFVEEAIYIOATH-JAJWTYFOSA-N	InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1	2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranose		chebi:24155		cas	157296-99-6;	;pdbechem	NG6	NGS;	;kegg	C04255;	;pmid	19416976;	;formula	C8H15NO9S	301.27100
chebi:88927				PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(11Z))		Phosphatidylcholine(20:5w3/18:1w7)	PC aa C38:6	C46H80NO8P	1-Eicosapentaenoyl-2-vaccenoyl-sn-glycero-3-phosphocholine	PC(20:5/18:1)	GPCho(20:5n3/18:1n7)	Lecithin	(2-{[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(38:6)	806.105	KAAXHFGQTWYDKM-PDYZRCSUSA-N	PC(20:5w3/18:1w7)	GPCho(20:5/18:1)	InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25-26,30,32,44H,6-7,9,11-13,15,18,21,23-24,27-29,31,33-43H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,26-25-,32-30-/t44-/m1/s1	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(20:5w3/18:1w7)	GPCho(38:6)	Phosphatidylcholine(20:5n3/18:1n7)	PC(38:6)	Phosphatidylcholine(20:5/18:1)	PC(20:5n3/18:1n7)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08498;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H80NO8P;	;pmid	24023812
chebi:104931				2-[(6-chloro-1H-benzimidazol-2-yl)thio]-N-(2,3-dihydro-1H-inden-5-yl)acetamide		357.859	ZBLBNGCXJKRNON-UHFFFAOYSA-N	C1CC2=C(C1)C=C(C=C2)NC(=O)CSC3=NC4=C(N3)C=C(C=C4)Cl	C18H16ClN3OS	InChI=1S/C18H16ClN3OS/c19-13-5-7-15-16(9-13)22-18(21-15)24-10-17(23)20-14-6-4-11-2-1-3-12(11)8-14/h4-9H,1-3,10H2,(H,20,23)(H,21,22)				lincs	LSM-16294;	;formula	C18H16ClN3OS
chebi:22843				1-stannylbutan-2-ol		C4H12OSn	[H][Sn]([H])([H])CC(O)CC	beta-Hydroxybutyltin	InChI=1S/C4H9O.Sn.3H/c1-3-4(2)5;;;;/h4-5H,2-3H2,1H3;;;;	ZWLBXVNTGOKRDZ-UHFFFAOYSA-N	1-stannylbutan-2-ol	194.84748				um-bbd_compid	c0584;	;formula	C4H12OSn
chebi:115022				4-[[2-(4-methoxyphenyl)-6-imidazo[2,1-b][1,3]benzothiazolyl]-oxomethyl]-1-piperazinecarboxylic acid ethyl ester		CCOC(=O)N1CCN(CC1)C(=O)C2=CC3=C(C=C2)N4C=C(N=C4S3)C5=CC=C(C=C5)OC	InChI=1S/C24H24N4O4S/c1-3-32-24(30)27-12-10-26(11-13-27)22(29)17-6-9-20-21(14-17)33-23-25-19(15-28(20)23)16-4-7-18(31-2)8-5-16/h4-9,14-15H,3,10-13H2,1-2H3	C24H24N4O4S	JMNIMECMVSKGKS-UHFFFAOYSA-N	464.539				lincs	LSM-26484;	;formula	C24H24N4O4S
chebi:117337				2-[(1R,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC(=CC=C5)F	C27H26F2N2O6S	IOAZXSSJEHBWSP-MUUNGVPUSA-N	544.569	InChI=1S/C27H26F2N2O6S/c28-17-4-7-21(8-5-17)38(34,35)31-19-6-9-24-22(11-19)23-12-20(36-25(15-32)27(23)37-24)13-26(33)30-14-16-2-1-3-18(29)10-16/h1-11,20,23,25,27,31-32H,12-15H2,(H,30,33)/t20-,23-,25+,27+/m0/s1		chebi:35358		lincs	LSM-28786;	;formula	C27H26F2N2O6S
chebi:65737				demethoxycurcumin		demethoxycurcumin	C20H18O5	BHCFM	HJTVQHVGMGKONQ-LUZURFALSA-N	curcuminII	4-hydroxycinnamoyl(feroyl)methane	(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione	(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-hepta-1,6-diene-3,5-dione	338.35390	InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+	COc1cc(\\C=C\\C(=O)CC(=O)\\C=C\\c2ccc(O)cc2)ccc1O	feruloyl-p-hydroxycinnnamoylmethane	(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione	4-hydroxycinnamoyl(feruloyl)methane		chebi:67265	chebi:51689		kegg	C17742;	;formula	C20H18O5;	;cas	22608-11-3	24939-17-1;	;reaxys	5589254;	;pmid	22552297	18826228	15730265	22454662	18449507	12059141	17553917	19818349;	;metacyc	CPD-12187
chebi:86749				lignin cw compound-2055		CCOC(COC=1C=CC(\\C=C\\C=O)=CC1OC)=O	InChI=1S/C14H16O5/c1-3-18-14(16)10-19-12-7-6-11(5-4-8-15)9-13(12)17-2/h4-9H,3,10H2,1-2H3/b5-4+	USTQQYUFEIPYAD-SNAWJCMRSA-N	C14H16O5	264.099773612		chebi:25384		formula	C14H16O5
chebi:48968				(2S,3S)-2,3-dihydroxy-2,3-dihydrobenzoic acid		156.13602	INCSWYKICIYAHB-WDSKDSINSA-N	O[C@H]1C=CC=C([C@@H]1O)C(O)=O	(5S,6S)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid	InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m0/s1	C7H8O4		chebi:15941		beilstein	2937647;	;kegg	C04171;	;knapsack	C00000737;	;formula	C7H8O4
chebi:122145				N-(3-methoxyphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazine-7-carboxamide		InChI=1S/C13H12N4O3S/c1-20-9-4-2-3-8(5-9)15-12(19)10-6-11(18)17-7-14-16-13(17)21-10/h2-5,7,10H,6H2,1H3,(H,15,19)	304.326	COC1=CC=CC(=C1)NC(=O)C2CC(=O)N3C=NN=C3S2	C13H12N4O3S	BPXXZHVSAQGMTQ-UHFFFAOYSA-N		chebi:13248		lincs	LSM-33588;	;formula	C13H12N4O3S
chebi:30043		chebi:26868	chebi:15211		terephthalate(2-)		C8H4O4	1,4-benzenedicarboxylate	1,4-benzenedicarboxylic acid, ion(2-)	terephthalate	benzene-1,4-dicarboxylate	InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2	164.11496	[O-]C(=O)c1ccc(cc1)C([O-])=O	KKEYFWRCBNTPAC-UHFFFAOYSA-L		chebi:26092		cas	3198-30-9;	;kegg	C06337;	;formula	C8H4O4;	;gmelin	328024;	;um-bbd_compid	c0184;	;beilstein	3590515;	;metacyc	TEREPHTHALATE
chebi:104123				5-propyl-4-(1-pyrrolidinylmethyl)-2-furancarboxylic acid		BEVFYPNHCDGTJQ-UHFFFAOYSA-N	237.295	CCCC1=C(C=C(O1)C(=O)O)CN2CCCC2	C13H19NO3	InChI=1S/C13H19NO3/c1-2-5-11-10(8-12(17-11)13(15)16)9-14-6-3-4-7-14/h8H,2-7,9H2,1H3,(H,15,16)		chebi:36055		lincs	LSM-15480;	;formula	C13H19NO3
chebi:74384				phosphatidylinositol 46:2(1-)		1002.7135811	PI(46:2)	PI 46:2	C55H103O13P	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	phosphatidylinositol(46:2)		chebi:57880		formula	C55H103O13P
chebi:67471				14-hydro-15-hydroxyajugapitin		(1R,2S,3R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5-[(2S,3aS,6aR)-5-hydroxyhexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylbutanoate	568.65310	CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4CC(O)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1	InChI=1S/C29H44O11/c1-7-14(2)25(34)40-24-19(32)11-20-27(6,21-9-18-10-23(33)39-26(18)38-21)15(3)8-22(37-17(5)31)28(20,12-35-16(4)30)29(24)13-36-29/h14-15,18-24,26,32-33H,7-13H2,1-6H3/t14?,15-,18+,19-,20-,21+,22+,23?,24+,26-,27+,28+,29-/m1/s1	SAENNVULKVVZSO-ZDEAQARGSA-N	14-hydro-2,15-dihydroxy-3beta-isobutyryloxyclerodin	C29H44O11		chebi:133131	chebi:47622		pmid	21539300;	;formula	C29H44O11;	;reaxys	6552581
chebi:4606				Dimethisterone		InChI=1S/C23H32O2/c1-5-9-23(25)12-8-19-17-13-15(2)20-14-16(24)6-10-21(20,3)18(17)7-11-22(19,23)4/h14-15,17-19,25H,6-8,10-13H2,1-4H3/t15-,17+,18-,19-,21+,22-,23-/m0/s1	C23H32O2	LVHOURKCKUYIGK-RGUJTQARSA-N	Dimethisterone anhydrous	340.500	Dimethisterone	CC#C[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C				cas	79-64-1;	;kegg	C07628;	;formula	C23H32O2
chebi:127164				(1R,2aR,8bR)-1-(hydroxymethyl)-N-propan-2-yl-2-(2-pyridinylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		366.458	C21H26N4O2	InChI=1S/C21H26N4O2/c1-14(2)23-21(27)25-12-18-20(16-8-3-4-9-17(16)25)19(13-26)24(18)11-15-7-5-6-10-22-15/h3-10,14,18-20,26H,11-13H2,1-2H3,(H,23,27)/t18-,19-,20+/m0/s1	VLZSOFFJGXHIAQ-SLFFLAALSA-N	CC(C)NC(=O)N1C[C@H]2[C@H]([C@@H](N2CC3=CC=CC=N3)CO)C4=CC=CC=C41				lincs	LSM-38725;	;formula	C21H26N4O2
chebi:79730				2,2',4,4'-Tetrahydroxybenzil		Oc1ccc(C(=O)C(=O)c2ccc(O)cc2O)c(O)c1	InChI=1S/C14H10O6/c15-7-1-3-9(11(17)5-7)13(19)14(20)10-4-2-8(16)6-12(10)18/h1-6,15-18H	274.22560	NGWYJYHAFLMHNW-UHFFFAOYSA-N	Bis(2,4-dihydroxyphenyl)ethanedione	C14H10O6				kegg	C15218;	;knapsack	C00018876;	;formula	C14H10O6
chebi:15823		chebi:15021	chebi:26524	chebi:8788	chebi:15020		1,5-dihydrocoenzyme F420		N-{N-[O-(7,8-didemethyl-8-hydroxy-1,5-dihydro-5-deazariboflavin phospho)-(S)-lactyl]-gamma-L-glutamyl}-L-glutamate	N-(N-{O-[5-(8-hydroxy-2,4-dioxo-1,2,3,4,5,10-hexahydropyrimido[4,5-b]quinolin-10-yl)-5-deoxy-L-ribityl-1-phospho]-(S)-lactyl}-gamma-L-glutamyl)-L-glutamic acid	[H][C@@](CCC(O)=O)(NC(=O)CC[C@]([H])(NC(=O)[C@H](C)OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C(O)=O)C(O)=O	Reduced coenzyme F420	C29H38N5O18P	IXPYGZIWHPPILV-NALJQGANSA-N	775.60850	InChI=1S/C29H38N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,9,12,16-17,19-20,23,35-37,41H,4-8,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1				kegg	C01080;	;formula	C29H38N5O18P
chebi:52731				5-alkatrienylresorcinol		109.10270	Oc1cc(O)cc([*])c1	C6H5O2R	5-alkatrienylresorcinols				formula	C6H5O2R
chebi:48211				kinamycin C		CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@](C)(O)[C@H](OC(C)=O)c2c1c1c(c(=O)c3c(O)cccc3c1=O)c2=[N+]=[N-]	MXDLFLPONIABIS-OLKYXYMISA-N	InChI=1S/C24H20N2O10/c1-8(27)34-21-15-14-16(20(32)13-11(19(14)31)6-5-7-12(13)30)18(26-25)17(15)22(35-9(2)28)24(4,33)23(21)36-10(3)29/h5-7,21-23,30,33H,1-4H3/t21-,22+,23+,24+/m0/s1	C24H20N2O10	496.42300	(1R,2R,3R,4S)-11-diazo-2,9-dihydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluorene-1,3,4-triyl triacetate				beilstein	505519;	;cas	35303-08-3;	;formula	C24H20N2O10
chebi:67453				Kadsurin, (-)-		C25H30O8	QUGMSTJBNZWXQS-SQHYZVFZSA-N	(6R,7R,8R)-1,2,3,13-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl acetate	COc1cc2C[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC	458.50090	InChI=1S/C25H30O8/c1-12-8-15-9-17(27-4)22(28-5)24(29-6)19(15)20-16(21(13(12)2)33-14(3)26)10-18-23(25(20)30-7)32-11-31-18/h9-10,12-13,21H,8,11H2,1-7H3/t12-,13-,21-/m1/s1				cas	51670-40-7;	;pmid	21381710;	;formula	C25H30O8
chebi:102179				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-pyridinecarboxamide		BQXPJFPCKYJDQK-FKBYEOEOSA-N	C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@@H]3C=C[C@@H]([C@@H](O3)CO)NC(=O)C4=CC=NC=C4	436.504	C24H28N4O4	InChI=1S/C24H28N4O4/c29-17-22-21(26-24(31)18-8-10-25-11-9-18)7-6-20(32-22)16-23(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-11,20-22,29H,12-17H2,(H,26,31)/t20-,21-,22-/m0/s1				lincs	LSM-13537;	;formula	C24H28N4O4
chebi:128542				1-[(3aS,4R,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(2-pyridinyl)ethanone		KVGREMBJHWKQAV-UGIARPQZSA-N	431.503	C26H26FN3O2	InChI=1S/C26H26FN3O2/c1-29-23-10-9-17(19-7-2-3-8-22(19)27)14-21(23)26-20(24(29)16-31)11-13-30(26)25(32)15-18-6-4-5-12-28-18/h2-10,12,14,20,24,26,31H,11,13,15-16H2,1H3/t20-,24+,26-/m1/s1	CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CC=CC=C4F)C(=O)CC5=CC=CC=N5)CO				lincs	LSM-40096;	;formula	C26H26FN3O2
chebi:80709				Aloe emodin anthrone		InChI=1S/C15H12O4/c16-7-8-4-10-6-9-2-1-3-11(17)13(9)15(19)14(10)12(18)5-8/h1-5,16-18H,6-7H2	C15H12O4	OCc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1	256.25340	AVZIASIVCYCZND-UHFFFAOYSA-N				cas	6247-99-0;	;kegg	C16760;	;formula	C15H12O4
chebi:92124				4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,4]benzodiazepin-13-yl)benzoic acid		438.562	C29H30N2O2	YZZAIQOVMHVWBS-UHFFFAOYSA-N	InChI=1S/C29H30N2O2/c1-28(2)14-15-29(3,4)22-17-25-23(16-21(22)28)30-26(18-10-12-19(13-11-18)27(32)33)20-8-6-7-9-24(20)31(25)5/h6-13,16-17H,14-15H2,1-5H3,(H,32,33)	CC1(CCC(C2=CC3=C(C=C21)N=C(C4=CC=CC=C4N3C)C5=CC=C(C=C5)C(=O)O)(C)C)C				lincs	LSM-2127;	;formula	C29H30N2O2
chebi:85539				4-hydroxy-3-methoxybenzene-1-sulfonate		InChI=1S/C7H8O5S/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4,8H,1H3,(H,9,10,11)/p-1	4-hydroxy-3-methoxybenzene-1-sulfonate	QDRCGSIKAHSALR-UHFFFAOYSA-M	COc1cc(ccc1O)S([O-])(=O)=O	203.19300	C7H7O5S		chebi:22713		formula	C7H7O5S
chebi:72487				Dnp-Gln		DNP-Glu	OLIFDVJRECUYJH-QMMMGPOBSA-N	C11H12N4O7	N(2)-(2,4-dinitrophenyl)-L-glutamine	InChI=1S/C11H12N4O7/c12-10(16)4-3-8(11(17)18)13-7-2-1-6(14(19)20)5-9(7)15(21)22/h1-2,5,8,13H,3-4H2,(H2,12,16)(H,17,18)/t8-/m0/s1	312.23560	NC(=O)CC[C@H](Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O	N2-(2,4-Dinitrophenyl)-L-glutamine		chebi:35735		cas	1602-41-1;	;patent	US2011092557;	;pmid	22877585;	;formula	C11H12N4O7;	;reaxys	3122983
chebi:103180				LSM-14525		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@H](CC4=CC=CC=C4)N(C)C)[C@@H](C)CO	InChI=1S/C34H43N3O4/c1-24-20-37(25(2)22-38)33(39)30-18-12-11-17-29(30)28-16-10-9-15-27(28)23-41-32(24)21-36(5)34(40)31(35(3)4)19-26-13-7-6-8-14-26/h6-18,24-25,31-32,38H,19-23H2,1-5H3/t24-,25-,31-,32+/m0/s1	557.724	ZQFGNRPCSITOFH-PJKYEMGBSA-N	C34H43N3O4				lincs	LSM-14525;	;formula	C34H43N3O4
chebi:114373				N-(2-ethylphenyl)-5-(3-hydroxyphenyl)-3-isoxazolecarboxamide		VGQGTNVENAUVGJ-UHFFFAOYSA-N	InChI=1S/C18H16N2O3/c1-2-12-6-3-4-9-15(12)19-18(22)16-11-17(23-20-16)13-7-5-8-14(21)10-13/h3-11,21H,2H2,1H3,(H,19,22)	308.332	C18H16N2O3	CCC1=CC=CC=C1NC(=O)C2=NOC(=C2)C3=CC(=CC=C3)O				lincs	LSM-25833;	;formula	C18H16N2O3
chebi:105565				2-[(6-chloro-3-pyridinyl)sulfonylamino]-N-[(4-methylphenyl)methyl]benzamide		InChI=1S/C20H18ClN3O3S/c1-14-6-8-15(9-7-14)12-23-20(25)17-4-2-3-5-18(17)24-28(26,27)16-10-11-19(21)22-13-16/h2-11,13,24H,12H2,1H3,(H,23,25)	XXPOVHWBIPWWOX-UHFFFAOYSA-N	415.895	CC1=CC=C(C=C1)CNC(=O)C2=CC=CC=C2NS(=O)(=O)C3=CN=C(C=C3)Cl	C20H18ClN3O3S		chebi:22702		lincs	LSM-16928;	;formula	C20H18ClN3O3S
chebi:55381				diacetone alcohol		Diacetonalkohol	4-Hydroxy-4-methyl-2-pentanone	116.15830	4-hydroxy-4-methylpentan-2-one	C6H12O2	CC(=O)CC(C)(C)O	SWXVUIWOUIDPGS-UHFFFAOYSA-N	4-Hydroxy-2-keto-4-methylpentane	Diacetonyl alcohol	Dimethyl acetonyl carbinol	InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3	2-Methyl-2-pentanol-4-one	Diacetone-alcool	Acetonyldimethylcarbinol		chebi:55380		wikipedia	Diacetone_alcohol;	;cas	123-42-2;	;hmdb	HMDB31511;	;formula	C6H12O2;	;beilstein	1740440;	;reaxys	1740440;	;pmid	24227491	18155147	16718565
chebi:67488				2S-Isopropenyl-4,8-dimethoxy-5-methyl-2,3-dihydrobenzo-[1,2-b:5,4-b']difuran		COc1c2O[C@@H](Cc2c(OC)c2c(C)coc12)C(C)=C	274.31170	InChI=1S/C16H18O4/c1-8(2)11-6-10-13(17-4)12-9(3)7-19-15(12)16(18-5)14(10)20-11/h7,11H,1,6H2,2-5H3/t11-/m0/s1	ICPVLSLEEGBAQF-NSHDSACASA-N	C16H18O4				pmid	21504148;	;formula	C16H18O4
chebi:34020				(S)-F-Willardiine		N[C@@H](CN1C=C(F)C(=O)NC1O)C(O)=O	(S)-F-Willardiine	YIBVSVWKLVBIKS-LRYVRFSDSA-N	219.171	C7H10FN3O4	InChI=1S/C7H10FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4,7,15H,2,9H2,(H,10,12)(H,13,14)/t4-,7?/m0/s1		chebi:83925		kegg	C13671;	;formula	C7H10FN3O4
chebi:39446		chebi:13784	chebi:26445	chebi:7263		pyrimidine ribonucleosides				chebi:18254	chebi:26440		formula	
chebi:64067				SB 224289 hydrochloride		GKGKBZYMDILCOF-UHFFFAOYSA-N	C32H33ClN4O3	(1'-methyl-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidin]-5-yl)[2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methanone hydrochloride	Cl.CN1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)c3cc21	InChI=1S/C32H32N4O3.ClH/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32;/h4-9,16-18H,10-15,19H2,1-3H3;1H	1'-methyl-5-{[2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]carbonyl}-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidinium] chloride	557.08200				reaxys	8248456;	;formula	C32H33ClN4O3;	;pmid	20306273
chebi:128762				[(3aR,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-oxanyl)methanone		MWKSBEGZIHONLC-UEVCKROQSA-N	410.482	C1CN([C@@H]2[C@H]1[C@H](NC3=C2C=C(C=C3)C4=CC(=CC=C4)F)CO)C(=O)C5CCOCC5	C24H27FN2O3	InChI=1S/C24H27FN2O3/c25-18-3-1-2-16(12-18)17-4-5-21-20(13-17)23-19(22(14-28)26-21)6-9-27(23)24(29)15-7-10-30-11-8-15/h1-5,12-13,15,19,22-23,26,28H,6-11,14H2/t19-,22-,23-/m1/s1				lincs	LSM-40315;	;formula	C24H27FN2O3
chebi:105659				LSM-17022		CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C3=CC=CN4C3=NC5=C(C4=O)C(=C(S5)C)C)C	InChI=1S/C25H26N4O2S/c1-15-7-5-9-20(16(15)2)27-11-13-28(14-12-27)24(30)19-8-6-10-29-22(19)26-23-21(25(29)31)17(3)18(4)32-23/h5-10H,11-14H2,1-4H3	IZABGOMGYXOPTG-UHFFFAOYSA-N	446.567	C25H26N4O2S				lincs	LSM-17022;	;formula	C25H26N4O2S
chebi:117862				4-chloro-N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl	InChI=1S/C30H44ClN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22-,23-,29-/m1/s1	LZRQCLPDICKWHD-PZNASWHRSA-N	C30H44ClN3O6S	610.207		chebi:24995		lincs	LSM-29311;	;formula	C30H44ClN3O6S
chebi:16377		chebi:8993	chebi:26589	chebi:15057		sabinene hydrate		5-isopropyl-2-methylbicyclo[3.1.0]hexan-2-ol	CC(C)C12CCC(C)(O)C1C2	154.24932	KXSDPILWMGFJMM-UHFFFAOYSA-N	C10H18O	InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3	Sabinene hydrate				cas	546-79-2	15537-55-0;	;kegg	C02462;	;knapsack	C00000830;	;formula	C10H18O
chebi:105325				N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-2-(1-pyrrolidinyl)acetamide		310.394	InChI=1S/C18H22N4O/c1-21-11-8-14-17(20-16(23)12-22-9-4-5-10-22)13-6-2-3-7-15(13)19-18(14)21/h2-3,6-7H,4-5,8-12H2,1H3,(H,19,20,23)	CN1CCC2=C(C3=CC=CC=C3N=C21)NC(=O)CN4CCCC4	VLEXSUFTPPVMOX-UHFFFAOYSA-N	C18H22N4O				lincs	LSM-16688;	;formula	C18H22N4O
chebi:49693				(1Z,4E)-germacrene B		GXEGJTGWYVZSNR-LBJJKJHXSA-N	C\\C1=C\\CC\\C(C)=C\\CC(CC1)=C(C)C	(1Z,4E)-germacra-1(10),4,7(11)-triene	(1Z,5E)-8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene	(1Z,5E)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene	InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6-,14-9+	C15H24	204.35106		chebi:49314		beilstein	2043732;	;formula	C15H24
chebi:93442				N-[2-(3,4-diethoxyphenyl)ethyl]-1H-indole-5-carboxamide		DGOOGTSBIJVYRA-UHFFFAOYSA-N	CCOC1=C(C=C(C=C1)CCNC(=O)C2=CC3=C(C=C2)NC=C3)OCC	C21H24N2O3	InChI=1S/C21H24N2O3/c1-3-25-19-8-5-15(13-20(19)26-4-2)9-11-23-21(24)17-6-7-18-16(14-17)10-12-22-18/h5-8,10,12-14,22H,3-4,9,11H2,1-2H3,(H,23,24)	352.428		chebi:46921		lincs	LSM-3846;	;formula	C21H24N2O3
chebi:63282				pseudaminate		5,7-bis(acetylamino)-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonate	5,7-diacetamido-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonate	[H][C@]1(O[C@@](O)(C[C@H](O)[C@@H]1NC(C)=O)C([O-])=O)[C@@H](NC(C)=O)[C@H](C)O	pseudaminate	pseudaminate anion	333.31440	C13H21N2O8	pseudaminate(1-)	ZJOSXOOPEBJBMC-LJRWBPDUSA-M	InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-1/t5-,8-,9-,10-,11-,13-/m0/s1		chebi:63551	chebi:35757		formula	C13H21N2O8
chebi:110363				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(propylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		ZXIOEXCQTCPDNZ-AWGCWCAXSA-N	C22H30N2O5	402.485	InChI=1S/C22H30N2O5/c1-2-7-23-20(26)11-15-10-17-16-9-14(24-21(27)8-13-3-4-13)5-6-18(16)29-22(17)19(12-25)28-15/h5-6,9,13,15,17,19,22,25H,2-4,7-8,10-12H2,1H3,(H,23,26)(H,24,27)/t15-,17-,19-,22+/m1/s1	CCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4				lincs	LSM-21812;	;formula	C22H30N2O5
chebi:72425				phosphatidylcholine 26:2		C34H64NO8P	PC(26:2)	phosphatidylcholine(26:2)	PC 26:2	GPCho(26:2)		chebi:57643		formula	C34H64NO8P
chebi:96816				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)[C@@H](C)CO	InChI=1S/C24H34F3N5O3/c1-17-12-31(18(2)15-33)23(34)8-5-9-32-21(11-28-29-32)16-35-22(17)14-30(3)13-19-6-4-7-20(10-19)24(25,26)27/h4,6-7,10-11,17-18,22,33H,5,8-9,12-16H2,1-3H3/t17-,18+,22-/m1/s1	C24H34F3N5O3	497.555	DXNYPMFBKGSJNE-KGVIQGDOSA-N		chebi:24995		lincs	LSM-8195;	;formula	C24H34F3N5O3
chebi:92217				(2R)-4-(2,6-difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylpiperazine		C[C@@H]1CN(CCN1S(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=C(C=CC=C4F)F	C19H20F2N2O6S2	InChI=1S/C19H20F2N2O6S2/c1-13-12-22(31(26,27)19-15(20)3-2-4-16(19)21)7-8-23(13)30(24,25)14-5-6-17-18(11-14)29-10-9-28-17/h2-6,11,13H,7-10,12H2,1H3/t13-/m1/s1	474.502	IQOHQKZRPPEHQS-CYBMUJFWSA-N		chebi:35358		lincs	LSM-2262;	;formula	C19H20F2N2O6S2
chebi:93231				[4-[2-(4-methoxyphenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-(3-thiophenyl)methanone		InChI=1S/C28H25N5O2S/c1-35-23-9-7-21(8-10-23)25-17-26-29-24(20-5-3-2-4-6-20)18-27(33(26)30-25)31-12-14-32(15-13-31)28(34)22-11-16-36-19-22/h2-11,16-19H,12-15H2,1H3	COC1=CC=C(C=C1)C2=NN3C(=C2)N=C(C=C3N4CCN(CC4)C(=O)C5=CSC=C5)C6=CC=CC=C6	C28H25N5O2S	GZZGUYFHDJOZBD-UHFFFAOYSA-N	495.598				lincs	LSM-3567;	;formula	C28H25N5O2S
chebi:100656				(2S,3S,4R)-1-[2-(dimethylamino)-1-oxoethyl]-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]-2-azetidinecarbonitrile		IQHJIJSRQPJLPZ-DXIQSLLYSA-N	C22H25N3O3	CN(C)CC(=O)N1[C@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CC=CC=C3OC)CO	InChI=1S/C22H25N3O3/c1-24(2)13-21(27)25-18(12-23)22(19(25)14-26)16-10-8-15(9-11-16)17-6-4-5-7-20(17)28-3/h4-11,18-19,22,26H,13-14H2,1-3H3/t18-,19+,22+/m1/s1	379.453				lincs	LSM-12030;	;formula	C22H25N3O3
chebi:106519				1-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		PIHZSTWBUFPGGZ-RZQQEMMASA-N	C22H36N4O4	InChI=1S/C22H36N4O4/c1-14(2)23-22(28)24-17-8-9-19-18(10-17)21(27)26(6)12-20(29-7)15(3)11-25(5)16(4)13-30-19/h8-10,14-16,20H,11-13H2,1-7H3,(H2,23,24,28)/t15-,16+,20+/m0/s1	420.546	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-17877;	;formula	C22H36N4O4
chebi:116215				3-(4-benzoyl-1-piperazinyl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile		C24H28N4O	CC(C)CC1=C2CCCC2=C(C(=N1)N3CCN(CC3)C(=O)C4=CC=CC=C4)C#N	APIUJQLXJPJERX-UHFFFAOYSA-N	388.506	InChI=1S/C24H28N4O/c1-17(2)15-22-20-10-6-9-19(20)21(16-25)23(26-22)27-11-13-28(14-12-27)24(29)18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-15H2,1-2H3				lincs	LSM-27671;	;formula	C24H28N4O
chebi:129948				[(3aS,4S,9bS)-8-[2-(3-methoxyphenyl)ethynyl]-1-(4-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		GZIOURVMJXJAEG-VCTRFXNDSA-N	C28H28N2O5S	COC1=CC=C(C=C1)S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C#CC5=CC(=CC=C5)OC)N[C@@H]3CO	504.599	InChI=1S/C28H28N2O5S/c1-34-21-9-11-23(12-10-21)36(32,33)30-15-14-24-27(18-31)29-26-13-8-20(17-25(26)28(24)30)7-6-19-4-3-5-22(16-19)35-2/h3-5,8-13,16-17,24,27-29,31H,14-15,18H2,1-2H3/t24-,27+,28-/m0/s1				lincs	LSM-41499;	;formula	C28H28N2O5S
chebi:125181				(3aR,10bR)-5-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-3a-(phenylmethyl)-6,10b-dihydrooxazolo[4,5-d][2]benzazepin-4-one		C35H34N2O6S	C1C2=CC=CC=C2[C@@H]3[C@](C(=O)N1CCS(=O)(=O)C4=CC=CC=C4)(N=C(O3)C5=CC=C(C=C5)OCCCO)CC6=CC=CC=C6	610.722	CRNLVHYOIHPORM-FHPVIJFVSA-N	InChI=1S/C35H34N2O6S/c38-21-9-22-42-29-18-16-27(17-19-29)33-36-35(24-26-10-3-1-4-11-26)32(43-33)31-15-8-7-12-28(31)25-37(34(35)39)20-23-44(40,41)30-13-5-2-6-14-30/h1-8,10-19,32,38H,9,20-25H2/t32-,35-/m1/s1				lincs	LSM-36647;	;formula	C35H34N2O6S
chebi:113028				3-(5-bromo-2-methoxyphenyl)-N-[[4-(4-morpholinylmethyl)anilino]-sulfanylidenemethyl]-2-propenamide		COC1=C(C=C(C=C1)Br)C=CC(=O)NC(=S)NC2=CC=C(C=C2)CN3CCOCC3	InChI=1S/C22H24BrN3O3S/c1-28-20-8-5-18(23)14-17(20)4-9-21(27)25-22(30)24-19-6-2-16(3-7-19)15-26-10-12-29-13-11-26/h2-9,14H,10-13,15H2,1H3,(H2,24,25,27,30)	490.415	CVCSOOLOPJVYPU-UHFFFAOYSA-N	C22H24BrN3O3S				lincs	LSM-24438;	;formula	C22H24BrN3O3S
chebi:49211				syringaresinol		S(8-8)S	3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignane-4,4'-diol	KOWMJRJXZMEZLD-UHFFFAOYSA-N	InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3	COc1cc(cc(OC)c1O)C1OCC2C1COC2c1cc(OC)c(O)c(OC)c1	C22H26O8	418.43704	4,4'-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(2,6-dimethoxyphenol)				formula	C22H26O8
chebi:106878				1-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C30H44N4O6	556.695	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC	InChI=1S/C30H44N4O6/c1-20-18-34(21(2)19-35)29(36)26-16-24(33-30(37)32-23-9-12-25(38-5)13-10-23)11-14-27(26)40-22(3)8-6-7-15-39-28(20)17-31-4/h9-14,16,20-22,28,31,35H,6-8,15,17-19H2,1-5H3,(H2,32,33,37)/t20-,21-,22-,28+/m1/s1	QZYXNEJVPTWBHC-KUMFRPPMSA-N		chebi:24995		lincs	LSM-18233;	;formula	C30H44N4O6
chebi:44409		chebi:44405	chebi:13397		NADP zwitterion		C21H28N7O17P3	NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	codehydrogenase II	NADP	triphosphopyridine nucleotide	TPN	NAD phosphate	InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	codehydrase II	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	coenzyme II	XJLXINKUBYWONI-NNYOXOHSSA-N	2'-O-phosphonoadenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] hydrogen diphosphate}	743.40528		chebi:25523		cas	53-59-8;	;beilstein	3885115;	;pdbechem	NAP;	;formula	C21H28N7O17P3	743.40528
chebi:77166				3-oxo-Delta(1),Delta(4)-steroid		3-oxo-Delta(1,4)-steroids	3-oxo-Delta(1),Delta(4)-steroids	3-oxo-Delta(1,4)-steroid		chebi:20156	chebi:47909		formula	
chebi:597326				pyridoxal 5'-phosphate(2-)		InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/p-2	pyridoxal 5'-phosphate	pyridoxal 5'-phosphate dianion	NGVDGCNFYWLIFO-UHFFFAOYSA-L	(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl phosphate	[H]C(=O)c1c(COP([O-])([O-])=O)cnc(C)c1O	245.12600	C8H8NO6P	3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate(2-)	3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate dianion				pmid	19144516;	;formula	C8H8NO6P
chebi:106516				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C	InChI=1S/C26H36N4O4/c1-6-25(31)28-21-9-10-23-22(12-21)26(32)29(4)16-24(33-5)18(2)14-30(19(3)17-34-23)15-20-8-7-11-27-13-20/h7-13,18-19,24H,6,14-17H2,1-5H3,(H,28,31)/t18-,19+,24-/m0/s1	C26H36N4O4	468.589	LTXUUMGQLHONAZ-GLDPYIMESA-N		chebi:24995		lincs	LSM-17874;	;formula	C26H36N4O4
chebi:66002				N-butylharmine		C17H20N2O	InChI=1S/C17H20N2O/c1-4-5-10-19-16-11-13(20-3)6-7-14(16)15-8-9-18-12(2)17(15)19/h6-9,11H,4-5,10H2,1-3H3	CCCCn1c2cc(OC)ccc2c2ccnc(C)c12	9-butyl-7-methoxy-1-methyl-9H-pyrido[3,4-b]indole	268.35350	9-butyl-7-methoxy-1-methyl-9H-beta-carboline	ZTHNVHJIFDQKKE-UHFFFAOYSA-N		chebi:35618		pmid	11473435;	;formula	C17H20N2O;	;reaxys	8493985
chebi:99852				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		ZUHKGHKDCFDVCR-ISSPKVJFSA-N	InChI=1S/C29H26F5N3O5/c30-17-3-7-23(31)15(9-17)13-35-26(39)12-20-11-22-21-10-19(6-8-24(21)42-27(22)25(14-38)41-20)37-28(40)36-18-4-1-16(2-5-18)29(32,33)34/h1-10,20,22,25,27,38H,11-14H2,(H,35,39)(H2,36,37,40)/t20-,22+,25+,27-/m1/s1	591.527	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=C(C=CC(=C5)F)F	C29H26F5N3O5				lincs	LSM-11231;	;formula	C29H26F5N3O5
chebi:38864				propetamphos		(E)-1-Methylethyl 3-(((ethylamino)methoxyphosphinothioyl)oxy)-2-butenoate	propan-2-yl (2E)-3-{[(ethylamino)(methoxy)phosphorothioyl]oxy}but-2-enoate	CCNP(=S)(OC)O\\C(C)=C\\C(=O)OC(C)C	1-Methylethyl (E)-3-(((ethylamino)methoxyphosphinothioyl)oxy)-2-butenoate	O-methyl O-{1-[(propan-2-yl)oxycarbonyl]prop-1-en-2-yl} ethylamidothiophosphate	281.30990	InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+	BZNDWPRGXNILMS-VQHVLOKHSA-N	C10H20NO4PS				cas	31218-83-4;	;beilstein	1979853;	;kegg	C18669;	;formula	C10H20NO4PS
chebi:60960				colnelenate		291.40520	colnelenic acid anion	CC\\C=C/C\\C=C/C=C/O\\C=C\\CCCCCCC([O-])=O	colnelenate anion	(8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]non-8-enoate	C18H27O3	colnelenate	(8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]non-8-enic acid anion	InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/p-1/b4-3-,10-7-,16-13+,17-14+	OYKAXBUWOIRLGF-VMBRNALUSA-M		chebi:76567	chebi:61413	chebi:59203	chebi:57560		pmid	11696374	15670154	17085514;	;formula	C18H27O3
chebi:83601				benthiavalicarb		CC(C)[C@H](NC(O)=O)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1	InChI=1S/C15H18FN3O3S/c1-7(2)12(19-15(21)22)13(20)17-8(3)14-18-10-5-4-9(16)6-11(10)23-14/h4-8,12,19H,1-3H3,(H,17,20)(H,21,22)/t8-,12+/m1/s1	N-[(1S)-1-[[[(1R)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]carbamic acid	benthiavalicarbe	[(2S)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino}-3-methyl-1-oxobutan-2-yl]carbamic acid	VVSLYIKSEBPRSN-PELKAZGASA-N	C15H18FN3O3S	[(1S)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamic acid	339.38500		chebi:37622		cas	413615-35-7;	;pesticides	benthiavalicarb;	;reaxys	11327530;	;formula	C15H18FN3O3S
chebi:73498				Glu-Ile-Ser		L-alpha-glutamyl-L-isoleucyl-L-serine	InChI=1S/C14H25N3O7/c1-3-7(2)11(13(22)16-9(6-18)14(23)24)17-12(21)8(15)4-5-10(19)20/h7-9,11,18H,3-6,15H2,1-2H3,(H,16,22)(H,17,21)(H,19,20)(H,23,24)/t7-,8-,9-,11-/m0/s1	L-Glu-L-Ile-L-Ser	EIS	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CO)C(O)=O	347.36420	C14H25N3O7	ZHNHJYYFCGUZNQ-KBIXCLLPSA-N	E-I-S		chebi:47923		formula	C14H25N3O7
chebi:61610		chebi:62272		beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	(Gal)3 (Glc)1 (GlcNAc)2 (Cer)1	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	1396.47600	lacto-N-norhexaosylceramide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O	i-antigen	Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	C59H102N3O33R	nLc6Cer		chebi:90357		kegg	G00067;	;pmid	6194884	3323577	429966	3084477	7287743;	;formula	C59H102N3O33R
chebi:67028				N-(2-hydroxyeicosanoyl)sphinganine		N-(2-hydroxyicosanoyl)dihydroceramide	612.02230	CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC	Cer(d18:0/20:0(2OH))	C38H77NO4	InChI=1S/C38H77NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-37(42)38(43)39-35(34-40)36(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h35-37,40-42H,3-34H2,1-2H3,(H,39,43)/t35-,36+,37?/m0/s1	DHC-B' 18:0/20:0	N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyicosanamide	N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyeicosanamide	N-(2-hydroxyicosanoyl)dihydrosphingosine	QZPHNIHBKGRHTP-IFXQGTRDSA-N	N-(2-hydroxyeicosanoyl)-sphinganine	N-(2-hydroxyeicosanoyl)dihydroceramide	N-(2-hydroxyicosanoyl)sphinganine	N-(2-hydroxyeicosanoyl)dihydrosphingosine		chebi:83247		formula	C38H77NO4;	;lipid_maps_instance	LMSP02020031
chebi:108095				N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide		InChI=1S/C13H16N2O2S/c1-3-5-12(16)15-13-14-10-7-6-9(17-4-2)8-11(10)18-13/h6-8H,3-5H2,1-2H3,(H,14,15,16)	264.345	C13H16N2O2S	AFIXLXSJIGDAOC-UHFFFAOYSA-N	CCCC(=O)NC1=NC2=C(S1)C=C(C=C2)OCC				lincs	LSM-19472;	;formula	C13H16N2O2S
chebi:90260				4-nitrophenyl beta-lactoside		O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC=2C=CC(=CC2)[N+]([O-])=O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO	beta-D-Galp-(1->4)-beta-D-Glcp-O-pNP	4-nitrophenyl 4-O-beta-D-galactopyranosyl-beta-D-glucopyranoside	C18H25NO13	4-nitrophenyl beta-D-galactosyl-(1->4)-beta-D-glucoside	463.391	IAYJZWFYUSNIPN-MUKCROHVSA-N	InChI=1S/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11+,12+,13-,14-,15-,16-,17-,18+/m1/s1	4-nitrophenyl beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	beta-D-Gal-(1->4)-beta-D-Glc-O-pNP	4-nitrophenyl beta-D-lactoside				reaxys	100235;	;formula	C18H25NO13
chebi:69790				chloramultilide C		VAOZXVGMCZGLOH-BQPKVCGRSA-N	[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)[C@@]3(O)OC(=O)C(C)=C3C3=C1[C@]2(O)C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\\C(C)=C\\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O	InChI=1S/C39H42O14/c1-15-7-8-49-25(40)5-6-26(41)50-13-17-18-11-23-34(3,19-9-22(19)37(23,47)14-51-30(15)42)24-12-36(46)21-10-20(21)35(4)29(36)28(38(18,24)52-32(17)44)27-16(2)31(43)53-39(27,48)33(35)45/h7,19-24,33,45-48H,5-6,8-14H2,1-4H3/b15-7+/t19-,20-,21+,22+,23-,24+,33-,34+,35+,36+,37+,38+,39+/m1/s1	734.74240	C39H42O14				pmid	21650224;	;formula	C39H42O14
chebi:8606				Pseudoivalin		C15H20O3	CC1=C2CC[C@@](C)(O)[C@@H]2C[C@H]2[C@@H](C1)OC(=O)C2=C	CLYBLORMANTURF-RGCMKSIDSA-N	Pseudoivalin	InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15-/m1/s1	248.318		chebi:37667		cas	1461-34-3;	;kegg	C09534;	;knapsack	C00003355;	;formula	C15H20O3
chebi:102407				N-[(4S,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		484.589	C26H36N4O5	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4CC4	VFFXTZRIOLHXNX-XVTZWQNCSA-N	InChI=1S/C26H36N4O5/c1-16-12-30(13-19-6-7-19)17(2)15-34-23-9-8-20(27-25(31)22-10-18(3)35-28-22)11-21(23)26(32)29(4)14-24(16)33-5/h8-11,16-17,19,24H,6-7,12-15H2,1-5H3,(H,27,31)/t16-,17+,24-/m1/s1		chebi:24995		lincs	LSM-13758;	;formula	C26H36N4O5
chebi:97053				1-(2,5-difluorophenyl)-3-[(2S,3R,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]urea		C24H27F2N3O4	BOSRLBMZBBTOKS-SYYKKAFVSA-N	459.487	C1C[C@H]([C@H](O[C@H]1CC(=O)N2CCC3=CC=CC=C3C2)CO)NC(=O)NC4=C(C=CC(=C4)F)F	InChI=1S/C24H27F2N3O4/c25-17-5-7-19(26)21(11-17)28-24(32)27-20-8-6-18(33-22(20)14-30)12-23(31)29-10-9-15-3-1-2-4-16(15)13-29/h1-5,7,11,18,20,22,30H,6,8-10,12-14H2,(H2,27,28,32)/t18-,20-,22-/m1/s1				lincs	LSM-8432;	;formula	C24H27F2N3O4
chebi:111318				N-(5-chloro-2-pyridinyl)-2-ethyl-3-pyrazolecarboxamide		CCN1C(=CC=N1)C(=O)NC2=NC=C(C=C2)Cl	InChI=1S/C11H11ClN4O/c1-2-16-9(5-6-14-16)11(17)15-10-4-3-8(12)7-13-10/h3-7H,2H2,1H3,(H,13,15,17)	250.685	C11H11ClN4O	MIQWXOOCLUJALO-UHFFFAOYSA-N				lincs	LSM-22774;	;formula	C11H11ClN4O
chebi:116736				2'-deoxycytidine dimer		InChI=1S/C18H26N6O8/c19-15-11-12-14(13(11)23(17(29)21-15)9-1-5(27)7(3-25)31-9)24(18(30)22-16(12)20)10-2-6(28)8(4-26)32-10/h5-14,25-28H,1-4H2,(H2,19,21,29)(H2,20,22,30)/t5-,6-,7+,8+,9+,10+,11?,12?,13?,14?/m0/s1	454.435	C12C(C3C1N(C(N=C3N)=O)[C@@H]4O[C@@H]([C@H](C4)O)CO)C(=NC(N2[C@@H]5O[C@@H]([C@H](C5)O)CO)=O)N	4,5-diamino-1,8-bis(2-deoxy-beta-D-erythro-pentofuranosyl)-1,4a,4b,8,8a,8b-hexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,7-dione	SCOCRPYCYQGLCE-FKZCKFKWSA-N	C18H26N6O8	cyclobutane_dCdC				pmid	22817898;	;formula	C18H26N6O8
chebi:66833				2-beta-benzoyloxy Ejpa-2		[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(C)=O)OC(=O)c1ccccc1	InChI=1S/C35H40O11/c1-20-17-27(44-31(39)24-13-9-7-10-14-24)30(43-23(4)38)34(19-41-21(2)36)28(45-32(40)25-15-11-8-12-16-25)18-26-29(42-22(3)37)35(20,34)46-33(26,5)6/h7-16,20,26-30H,17-19H2,1-6H3/t20-,26-,27+,28+,29-,30+,34-,35-/m1/s1	1beta,6alpha,15-triacetoxy-2beta,9alpha-dibenzoyloxy-dihydro-beta-agarofuran	636.68550	(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-Diacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-4,7-diyl dibenzoate	NDGSLRUFUIEVLM-HDWLWNEUSA-N	C35H40O11				pmid	10346948;	;formula	C35H40O11
chebi:131070				1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		714.816	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	XGMQKVJTWVADHD-MCYUDXQTSA-N	InChI=1S/C38H49F3N4O6/c1-25-21-45(26(2)24-46)36(47)33-20-31(43-37(48)42-30-13-11-29(12-14-30)38(39,40)41)15-18-34(33)51-27(3)8-6-7-19-50-35(25)23-44(4)22-28-9-16-32(49-5)17-10-28/h9-18,20,25-27,35,46H,6-8,19,21-24H2,1-5H3,(H2,42,43,48)/t25-,26-,27+,35-/m1/s1	C38H49F3N4O6		chebi:24995		lincs	LSM-42618;	;formula	C38H49F3N4O6
chebi:49868				4-\{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino\}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide		InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1	521.65464	[H]N(c1nc([H])c2N(C(=O)[C@]([H])(N(c2n1)C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])c1c([H])c([H])c(c([H])c1OC([H])([H])[H])C(=O)N([H])C1([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]	4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide	XQVVPGYIWAGRNI-JOCHJYFZSA-N	C28H39N7O3				lincs	LSM-1041;	;pdbechem	R78;	;formula	C28H39N7O3
chebi:72925				cardiolipin 78:14(2-)		CL 78:14	C87H140O17P2	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	1519.9798		chebi:62237		pmid	18373617	18454555	16449763	18703489;	;formula	C87H140O17P2
chebi:78856				2-methyl-1-pyrroline		InChI=1S/C5H9N/c1-5-3-2-4-6-5/h2-4H2,1H3	3,4-Dihydro-5-methyl-2H-pyrrole	C5H9N	CC1=NCCC1	83.13170	5-methyl-3,4-dihydro-2H-pyrrole	CTSZPNIMMLSKDV-UHFFFAOYSA-N		chebi:23763	chebi:24783		metacyc	CPD-16510;	;cas	872-32-2;	;reaxys	103485;	;formula	C5H9N;	;pmid	21897027
chebi:113446				1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea		WJAIMBKFVIKGAD-VVZHRXSXSA-N	C28H43N7O4	541.687	InChI=1S/C28H43N7O4/c1-21-17-34(22(2)19-36)27(37)8-7-15-35-25(16-29-31-35)20-39-26(21)18-32(3)28(38)30-23-9-11-24(12-10-23)33-13-5-4-6-14-33/h9-12,16,21-22,26,36H,4-8,13-15,17-20H2,1-3H3,(H,30,38)/t21-,22+,26+/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)[C@H](C)CO		chebi:24995		lincs	LSM-24856;	;formula	C28H43N7O4
chebi:121515				2-acetamido-N-[1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-piperidinyl]-3-(3-methoxyphenyl)propanamide		CC1=CC(=NC(=C1C#N)N2CCC(CC2)NC(=O)C(CC3=CC(=CC=C3)OC)NC(=O)C)C	449.546	InChI=1S/C25H31N5O3/c1-16-12-17(2)27-24(22(16)15-26)30-10-8-20(9-11-30)29-25(32)23(28-18(3)31)14-19-6-5-7-21(13-19)33-4/h5-7,12-13,20,23H,8-11,14H2,1-4H3,(H,28,31)(H,29,32)	NWUFGLDPGOLEFF-UHFFFAOYSA-N	C25H31N5O3				lincs	LSM-32958;	;formula	C25H31N5O3
chebi:113730				(2R,3R)-8-(dimethylamino)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		349.468	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C)[C@H](C)CO	C19H31N3O3	WTLSFXRNHZPOMH-LBTNJELSSA-N	InChI=1S/C19H31N3O3/c1-13-10-22(14(2)12-23)19(24)16-9-15(21(5)6)7-8-17(16)25-18(13)11-20(3)4/h7-9,13-14,18,23H,10-12H2,1-6H3/t13-,14-,18+/m1/s1		chebi:23665		lincs	LSM-25162;	;formula	C19H31N3O3
chebi:109939				N-[[(4R,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO	506.657	C26H38N2O6S	InChI=1S/C26H38N2O6S/c1-19-15-28(20(2)17-29)35(31,32)25-13-12-22(11-7-10-21-8-5-6-9-21)14-23(25)34-24(19)16-27(3)26(30)18-33-4/h12-14,19-21,24,29H,5-6,8-10,15-18H2,1-4H3/t19-,20-,24-/m1/s1	IWCIQXTVMOHXRP-YOSAUDMPSA-N		chebi:35618		lincs	LSM-21366;	;formula	C26H38N2O6S
chebi:70102				(2E,4E)-N-isobutyl-7-(3,4-methylenedioxyphenyl)-hepta-2,4-dienamide		CC(C)CNC(=O)\\C=C\\C=C\\CCc1ccc2OCOc2c1	InChI=1S/C18H23NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h3-4,6,8-11,14H,5,7,12-13H2,1-2H3,(H,19,20)/b4-3+,8-6+	C18H23NO3	AQKACENWDQZESU-PBOULFJWSA-N	301.38010				pmid	21158422;	;formula	C18H23NO3
chebi:117487				N-[(1S,3R,4aS,9aR)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CCC(CC1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	InChI=1S/C25H34N2O5/c28-14-22-25-20(12-18(31-22)13-24(30)26-16-4-2-1-3-5-16)19-11-17(8-9-21(19)32-25)27-23(29)10-15-6-7-15/h8-9,11,15-16,18,20,22,25,28H,1-7,10,12-14H2,(H,26,30)(H,27,29)/t18-,20+,22+,25-/m1/s1	IZLHCVQHHLSMHG-XOQZDTPSSA-N	C25H34N2O5	442.549				lincs	LSM-28936;	;formula	C25H34N2O5
chebi:84194				hydroxytryptophan		hydroxytryptophans		chebi:24662		formula	
chebi:6793				metaproterenol sulfate		Alupent	Orciprenaline sulfate	Metaproterenol sulfate	2C11H17NO3.H2O4S				cas	5874-97-5;	;kegg	D00685;	;formula	2C11H17NO3.H2O4S
chebi:81490				2'-Hydroxy caffeic acid		C8H7O3	151.13940	Oc1cc(O)c(\\C=C\\[*])cc1O				kegg	C18086;	;formula	C8H7O3
chebi:3218				buprofezin		2-(tert-butylimino)-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4-one	2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one	305.43800	Buprofezin	CC(C)N1C(=O)N(CSC1=NC(C)(C)C)c1ccccc1	InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3	C16H23N3OS	PRLVTUNWOQKEAI-UHFFFAOYSA-N				cas	69327-76-0;	;beilstein	1010518;	;kegg	C10912;	;formula	C16H23N3OS
chebi:102997				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		OCHDOPTVTSINTO-JTDSTZFVSA-N	CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	419.472	InChI=1S/C21H29N3O6/c1-23-6-8-24(9-7-23)20(26)11-15-3-4-16(19(12-25)30-15)22-21(27)14-2-5-17-18(10-14)29-13-28-17/h2,5,10,15-16,19,25H,3-4,6-9,11-13H2,1H3,(H,22,27)/t15-,16+,19-/m1/s1	C21H29N3O6				lincs	LSM-14343;	;formula	C21H29N3O6
chebi:27903		chebi:897		(2,4,5-trichlorophenoxy)acetic acid		2,4,5-Trichlorophenoxyacetic acid	Trioxone	SMYMJHWAQXWPDB-UHFFFAOYSA-N	C8H5Cl3O3	Esteron 245	OC(=O)COc1cc(Cl)c(Cl)cc1Cl	2,4,5-Trichlorphenoxyessigsaeure	(2,4,5-trichlorophenoxy)acetic acid	255.48160	InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)	(2,4,5-Trichlorphenoxy)essigsaeure	2,4,5-T		chebi:23152	chebi:27096		wikipedia	2\,4\,5-Trichlorophenoxyacetic_acid;	;cas	93-76-5;	;lincs	LSM-24946;	;kegg	C07100;	;gmelin	434052;	;formula	C8H5Cl3O3;	;pesticides	2\,4\,5-t;	;beilstein	2055620;	;metacyc	CPD-10896;	;reaxys	2055620;	;pmid	23085749	23167922
chebi:115702				LSM-27159		CC1=CC(=NO1)N2C(C(C(=O)C2=O)C(=O)C3=CC=CS3)C4=CC(=CC=C4)OC	C20H16N2O5S	InChI=1S/C20H16N2O5S/c1-11-9-15(21-27-11)22-17(12-5-3-6-13(10-12)26-2)16(19(24)20(22)25)18(23)14-7-4-8-28-14/h3-10,16-17H,1-2H3	UYJKWFGMIFMGBE-UHFFFAOYSA-N	396.418				lincs	LSM-27159;	;formula	C20H16N2O5S
chebi:88812				7,8,3',4'-Tetrahydroxyisoflavone		VMOBWBRUROXCOO-UHFFFAOYSA-N	InChI=1S/C15H10O6/c16-10-3-1-7(5-12(10)18)9-6-21-15-8(13(9)19)2-4-11(17)14(15)20/h1-6,16-18,20H	3-(3,4-dihydroxyphenyl)-7,8-dihydroxy-4H-chromen-4-one	286.237	C15H10O6	C1=C(O)C(=C2C(=C1)C(=O)C(=CO2)C=3C=C(C(=CC3)O)O)O		chebi:38757		hmdb	HMDB41702;	;pmid	11410004	20428313;	;formula	C15H10O6
chebi:16285		chebi:26111	chebi:8189		phytanic acid		C20H40O2	Phytanic acid	CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O	3,7,11,15-tetramethyl hexadecanoic acid	InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)	RLCKHJSFHOZMDR-UHFFFAOYSA-N	3,7,11,15-tetramethyl-hexadecanoic acid	3,7,11,15-tetramethylhexadecanoic acid	3,7,11,15-Tetramethyl-hexadecansaeure	312.53040		chebi:15904	chebi:39417	chebi:62499		cas	14721-66-5;	;kegg	C01607;	;formula	C20H40O2;	;lipid_maps_instance	LMFA01020251;	;beilstein	1789963;	;reaxys	1789963;	;pmid	17956237	12187408	9819701
chebi:124550				4-chloro-N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide		592.192	InChI=1S/C30H42ClN3O5S/c1-21-17-34(22(2)20-35)30(36)16-24-15-26(32-40(37,38)27-12-9-25(31)10-13-27)11-14-28(24)39-29(21)19-33(3)18-23-7-5-4-6-8-23/h9-15,21-23,29,32,35H,4-8,16-20H2,1-3H3/t21-,22+,29-/m0/s1	YELAEPJECDEDIZ-KERYWQKISA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	C30H42ClN3O5S		chebi:35358		lincs	LSM-35992;	;formula	C30H42ClN3O5S
chebi:106033				(5-hydroxy-2-phenyl-3-benzofuranyl)-(4-morpholinyl)methanone		C19H17NO4	323.343	C1COCCN1C(=O)C2=C(OC3=C2C=C(C=C3)O)C4=CC=CC=C4	InChI=1S/C19H17NO4/c21-14-6-7-16-15(12-14)17(19(22)20-8-10-23-11-9-20)18(24-16)13-4-2-1-3-5-13/h1-7,12,21H,8-11H2	KYBZDPDOJLSNSO-UHFFFAOYSA-N				lincs	LSM-17394;	;formula	C19H17NO4
chebi:21858				hypusine		N(6)-[(2R)-4-amino-2-hydroxybutyl]-L-lysine	NCC[C@@H](O)CNCCCC[C@H](N)C(O)=O	C10H23N3O3	InChI=1S/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/t8-,9+/m1/s1	(+)-hypusine	233.30804	BZUIJMCJNWUGKQ-BDAKNGLRSA-N		chebi:83822		cas	34994-11-1;	;pdbechem	5CT;	;pmid	8347280	9748364	8820901	21360085	19379712	3114263	6434336	17476569;	;formula	C10H23N3O3
chebi:99806				2-[(2R,4aR,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide		UIBIEJVTTJAUBZ-FUCCEYAGSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]3[C@H](O2)COC4=C(C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)Cl)C(=O)N3C	C30H32ClN3O6S	598.112	InChI=1S/C30H32ClN3O6S/c1-19(20-6-4-3-5-7-20)32-29(35)17-23-11-14-26-28(40-23)18-39-27-15-10-22(16-25(27)30(36)34(26)2)33-41(37,38)24-12-8-21(31)9-13-24/h3-10,12-13,15-16,19,23,26,28,33H,11,14,17-18H2,1-2H3,(H,32,35)/t19-,23+,26+,28+/m0/s1		chebi:35358		lincs	LSM-11185;	;formula	C30H32ClN3O6S
chebi:32126				Seratrodast		C22H26O4	Bronica (TN)	Seratrodast				cas	112665-43-7;	;kegg	D01123;	;formula	C22H26O4
chebi:100799				N-[(2R,3S,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyridinecarboxamide		InChI=1S/C21H21F2N3O4/c22-14-7-13(8-15(23)9-14)11-25-20(28)10-16-4-5-17(19(12-27)30-16)26-21(29)18-3-1-2-6-24-18/h1-9,16-17,19,27H,10-12H2,(H,25,28)(H,26,29)/t16-,17-,19-/m0/s1	C1=CC=NC(=C1)C(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=CC(=C3)F)F	417.407	UVJMALWFIRFJAR-LNLFQRSKSA-N	C21H21F2N3O4		chebi:25529		lincs	LSM-12173;	;formula	C21H21F2N3O4
chebi:114619				3-(ethylthio)-6-(2-furanyl)pyridazine		CCSC1=NN=C(C=C1)C2=CC=CO2	InChI=1S/C10H10N2OS/c1-2-14-10-6-5-8(11-12-10)9-4-3-7-13-9/h3-7H,2H2,1H3	HFNCCYWPVYMNGA-UHFFFAOYSA-N	C10H10N2OS	206.266		chebi:35683		lincs	LSM-26081;	;formula	C10H10N2OS
chebi:46705				(+)-geosmin		C12H22O	InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m1/s1	C[C@@H]1CCC[C@]2(C)CCCC[C@@]12O	182.30248	JLPUXFOGCDVKGO-GRYCIOLGSA-N	(4R,4aR,8aS)-4,8a-dimethyloctahydronaphthalen-4a(2H)-ol		chebi:46703		beilstein	2204573	4656416;	;formula	C12H22O
chebi:93336				[4-(4-phenylphenyl)-1-triazolyl]-(1-pyrrolidinyl)methanone		NEKZEBMUYCZCTC-UHFFFAOYSA-N	318.373	C1CCN(C1)C(=O)N2C=C(N=N2)C3=CC=C(C=C3)C4=CC=CC=C4	C19H18N4O	InChI=1S/C19H18N4O/c24-19(22-12-4-5-13-22)23-14-18(20-21-23)17-10-8-16(9-11-17)15-6-2-1-3-7-15/h1-3,6-11,14H,4-5,12-13H2				lincs	LSM-3699;	;formula	C19H18N4O
chebi:5607				hallactone B		InChI=1S/C20H24O9S/c1-17-6-8-13(26-8)19(3)12(17)11(28-16(19)22)14-20(29-14)9(17)5-10(21)27-15(20)18(2,23)7-30(4,24)25/h5,8,11-15,23H,6-7H2,1-4H3/t8-,11-,12+,13-,14+,15+,17+,18-,19+,20-/m0/s1	(4R,4aS,5aR,5bS,5cR,7aR,7bR,8aS,9aS)-4-[(2R)-2-hydroxy-1-(methylsulfonyl)propan-2-yl]-7a,9a-dimethyl-5a,5b,5c,7a,7b,8a,9,9a-octahydro-2H,7H-oxireno[4,5][2]benzofuro[7,1-fg]oxireno[i]isochromene-2,7-dione	C20H24O9S	440.46400	[H][C@]12C[C@]3(C)C4=CC(=O)O[C@]([H])([C@@](C)(O)CS(C)(=O)=O)[C@]44O[C@@H]4[C@@]4([H])OC(=O)[C@@](C)([C@@]1([H])O2)[C@@]34[H]	AVQGMZMZZORTNF-KTFIAZJISA-N		chebi:37581	chebi:32955	chebi:18946	chebi:26878		cas	35470-59-8;	;kegg	C09105;	;knapsack	C00000277;	;formula	C20H24O9S;	;reaxys	9737242
chebi:114264				4-oxo-10H-pyrimido[1,2-a]benzimidazole-3-carboxylic acid ethyl ester		C13H11N3O3	257.245	CCOC(=O)C1=CN=C2NC3=CC=CC=C3N2C1=O	InChI=1S/C13H11N3O3/c1-2-19-12(18)8-7-14-13-15-9-5-3-4-6-10(9)16(13)11(8)17/h3-7H,2H2,1H3,(H,14,15)	DNWMITUKTNMJAZ-UHFFFAOYSA-N				lincs	LSM-25724;	;formula	C13H11N3O3
chebi:75292				phenanthridone		195.21670	C13H9NO	6-Phenanthridone	O=c1[nH]c2ccccc2c2ccccc12	6-Phenanthridinone	phenanthridin-6(5H)-one	RZFVLEJOHSLEFR-UHFFFAOYSA-N	InChI=1S/C13H9NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-8H,(H,14,15)	6-Phenanthridinol		chebi:24995		lincs	LSM-2229;	;formula	C13H9NO;	;cas	1015-89-0;	;patent	US2478805;	;pmid	6302951	7672878	3464317	19447472	11202649	2858381;	;reaxys	140641
chebi:93885				[5-(5-amino-4-carbamoyl-1-imidazolyl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate		NOTGFIUVDGNKRI-UHFFFAOYSA-N	InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)	C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N	C9H15N4O8P	338.212		chebi:26556		lincs	LSM-4460;	;formula	C9H15N4O8P
chebi:84747				beta-D-galactosyl-N-[(15Z)-tetracosenoyl]sphingosine		C48H91NO8	810.23800	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC	GalCer(d18:1/24:1(15Z))	InChI=1S/C48H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,41-43,45-48,50-51,53-55H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)/b18-17-,37-35+/t41-,42+,43+,45-,46-,47+,48+/m0/s1	Galbeta-Cer(d18:1/24:1(15Z))	WBOZIXHPUPAOIA-JMDWBTAUSA-N		chebi:18390		formula	C48H91NO8;	;lipid_maps_instance	LMSP0501AC07
chebi:121390				1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-methyl-2-(4-methylphenyl)-4-oxazolyl]methylsulfonyl]ethanone		InChI=1S/C23H24N2O4S/c1-16-7-9-19(10-8-16)23-24-21(17(2)29-23)14-30(27,28)15-22(26)25-12-11-18-5-3-4-6-20(18)13-25/h3-10H,11-15H2,1-2H3	CC1=CC=C(C=C1)C2=NC(=C(O2)C)CS(=O)(=O)CC(=O)N3CCC4=CC=CC=C4C3	GCVQIGHVKKCWJF-UHFFFAOYSA-N	424.515	C23H24N2O4S				lincs	LSM-32833;	;formula	C23H24N2O4S
chebi:132934				3-hydroxysebacate		3-hydroxydecanedioate		chebi:35693		formula	
chebi:66043				(3R,4S,1'R)-3-(1'-hydroxyethyl)-4-methyldihydrofuran-2(3H)-one		POKADFGKQLIDGO-HSUXUTPPSA-N	[H][C@]1([C@@H](C)O)[C@H](C)COC1=O	InChI=1S/C7H12O3/c1-4-3-10-7(9)6(4)5(2)8/h4-6,8H,3H2,1-2H3/t4-,5-,6-/m1/s1	C7H12O3	144.16840	(3R,4S)-3-[(1R)-1-hydroxyethyl]-4-methyldihydrofuran-2(3H)-one		chebi:37581	chebi:35681		reaxys	18852552;	;formula	C7H12O3
chebi:62979				5-hydroxylysinate		161.17900	2,6-diamino-5-hydroxyhexanoate	NCC(O)CCC(N)C([O-])=O	hydroxylysinate	YSMODUONRAFBET-UHFFFAOYSA-M	C6H13N2O3	InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p-1		chebi:33558		formula	C6H13N2O3
chebi:82687				5-(2-hydroxyethyl)-1,3-thiazole		OCCc1cncs1	C5H7NOS	InChI=1S/C5H7NOS/c7-2-1-5-3-6-4-8-5/h3-4,7H,1-2H2	2-thiazol-5-ylethanol	5-(2-hydroxyethyl)thiazole	5-(beta-hydroxyethyl)-1,3-thiazole	MWSQHVUUIHWHBM-UHFFFAOYSA-N	2-(1,3-thiazol-5-yl)ethanol	5-(beta-hydroxyethyl)thiazole	129.18000		chebi:15734		reaxys	970356;	;formula	C5H7NOS
chebi:595389		chebi:611801		4'-demethylrebeccamycin		1,11-dichloro-12-(beta-D-glucopyranosyl)-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione	InChI=1S/C26H19Cl2N3O7/c27-10-5-1-3-8-13-15-16(25(37)30-24(15)36)14-9-4-2-6-11(28)19(9)31(20(14)18(13)29-17(8)10)26-23(35)22(34)21(33)12(7-32)38-26/h1-6,12,21-23,26,29,32-35H,7H2,(H,30,36,37)/t12-,21-,22+,23-,26-/m1/s1	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1c2c(Cl)cccc2c2c3C(=O)NC(=O)c3c3c4cccc(Cl)c4[nH]c3c12	C26H19Cl2N3O7	NNPBOGAWNUIKAO-RJZBGXQMSA-N	4'-demethylrebeccamycin	556.35100				beilstein	9461416;	;formula	C26H19Cl2N3O7
chebi:129155				(1R,2aS,8bS)-1-(hydroxymethyl)-4-[(2-methoxyphenyl)-oxomethyl]-N-phenyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		CLVZMKYRVQCIMH-GPXNEJASSA-N	443.495	COC1=CC=CC=C1C(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)NC4=CC=CC=C4)CO)C5=CC=CC=C52	C26H25N3O4	InChI=1S/C26H25N3O4/c1-33-23-14-8-6-12-19(23)25(31)28-15-21-24(18-11-5-7-13-20(18)28)22(16-30)29(21)26(32)27-17-9-3-2-4-10-17/h2-14,21-22,24,30H,15-16H2,1H3,(H,27,32)/t21-,22+,24+/m1/s1				lincs	LSM-40706;	;formula	C26H25N3O4
chebi:122017				5-methyl-N-(4-propan-2-ylphenyl)-2-pyrazinecarboxamide		255.316	C15H17N3O	InChI=1S/C15H17N3O/c1-10(2)12-4-6-13(7-5-12)18-15(19)14-9-16-11(3)8-17-14/h4-10H,1-3H3,(H,18,19)	JTBCFXDDIDPNHA-UHFFFAOYSA-N	CC1=NC=C(N=C1)C(=O)NC2=CC=C(C=C2)C(C)C				lincs	LSM-33460;	;formula	C15H17N3O
chebi:132359				2,3,4,6-tetrachlorophenol		C1(O)=C(C(=C(C=C1Cl)Cl)Cl)Cl	InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H	C6H2Cl4O	2,3,4,6-tetrachlorophenol	VGVRPFIJEJYOFN-UHFFFAOYSA-N	1-hydroxy-2,3,4,6-tetrachlorobenzene	231.891	2,4,5,6-tetrachlorophenol	Dowicide 6	2,3,4,6-TeCP		chebi:52049		cas	58-90-2;	;pmid	11995822	25377868	27131053	4475687	23832059	7260450	22666246	6501528;	;formula	C6H2Cl4O;	;reaxys	779754
chebi:110669				N-[(5S,6R,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		InChI=1S/C27H34FN3O6/c1-17-13-31(27(34)20-8-6-7-9-22(20)28)18(2)15-37-23-12-19(29-25(32)16-35-4)10-11-21(23)26(33)30(3)14-24(17)36-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,29,32)/t17-,18-,24-/m1/s1	C27H34FN3O6	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F	515.575	SKGDHEHUMDACHN-QZTZHPFYSA-N		chebi:24995		lincs	LSM-22114;	;formula	C27H34FN3O6
chebi:25981				phenylacetyl-CoAs		phenylacetyl-CoAs		chebi:17984		
chebi:59007				2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid		InChI=1S/C14H20N2O5S/c1-3-21-13-5-4-11(10-12(13)14(17)18)22(19,20)16-8-6-15(2)7-9-16/h4-5,10H,3,6-9H2,1-2H3,(H,17,18)	C14H20N2O5S	CCOc1ccc(cc1C(O)=O)S(=O)(=O)N1CCN(C)CC1	328.38400	2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoic acid	TXKSEEXWAGLOIY-UHFFFAOYSA-N		chebi:35358		beilstein	9212723;	;formula	C14H20N2O5S
chebi:125958				N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CN(C)C)[C@@H](C)CO	InChI=1S/C23H31N3O5S/c1-16-13-26(17(2)15-27)23(28)20-12-18(10-11-21(20)31-22(16)14-25(3)4)24-32(29,30)19-8-6-5-7-9-19/h5-12,16-17,22,24,27H,13-15H2,1-4H3/t16-,17-,22+/m0/s1	461.576	WIJHLCNCWFONNF-PNLZDCPESA-N	C23H31N3O5S		chebi:35358		lincs	LSM-37525;	;formula	C23H31N3O5S
chebi:80032				Nostopeptolide A2		C52H78N10O14	UEVIIAJOLZZKQH-PFARYBADSA-N	InChI=1S/C52H78N10O14/c1-9-11-42(66)60-45(29(6)7)49(72)59-37-26-76-52(75)38-12-10-17-61(38)50(73)36(21-31-13-15-32(63)16-14-31)58-47(70)35(22-41(53)65)56-44(68)24-54-46(69)34(19-28(4)5)55-43(67)23-40(64)33(18-27(2)3)57-48(71)39-20-30(8)25-62(39)51(37)74/h13-16,27-30,33-39,45,63H,9-12,17-26H2,1-8H3,(H2,53,65)(H,54,69)(H,55,67)(H,56,68)(H,57,71)(H,58,70)(H,59,72)(H,60,66)/t30-,33-,34-,35-,36-,37-,38-,39-,45-/m0/s1	CCCC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2C[C@H](C)CN2C1=O	1067.23430		chebi:35213		kegg	C15698;	;formula	C52H78N10O14
chebi:72340				(1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol		C6H14N2O2	InChI=1S/C6H14N2O2/c7-3-1-4(8)6(10)5(9)2-3/h3-6,9-10H,1-2,7-8H2/t3-,4+,5-,6-/m0/s1	146.18760	1,3-DIAMINO-5,6-DIHYDROXYCYCLOHEXANE	QOLDZWBHLDQIJR-FSIIMWSLSA-N	(1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol	N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)C1		chebi:22501		pdbechem	TOB;	;formula	C6H14N2O2
chebi:124018				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		InChI=1S/C30H43N3O5/c1-21-19-33(22(2)20-34)30(36)26-17-25(32-29(35)16-24-11-6-5-7-12-24)13-14-27(26)38-23(3)10-8-9-15-37-28(21)18-31-4/h5-7,11-14,17,21-23,28,31,34H,8-10,15-16,18-20H2,1-4H3,(H,32,35)/t21-,22+,23-,28-/m0/s1	C30H43N3O5	525.681	GZRWXBHQPNTACC-KYALDGGBSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-35460;	;formula	C30H43N3O5
chebi:132950		chebi:35396		tartrate		tartrate	tartrates	tartrate anions	tartaric acid anions	tartrate anion	tartaric acid anion		chebi:33798	chebi:35693		formula	
chebi:97152				(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-[3-[dimethylamino(oxo)methyl]phenyl]phenyl]-N-ethyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		C31H38N4O4S	TYBSUWGSJMEJTO-ZCQGCHJCSA-N	InChI=1S/C31H38N4O4S/c1-7-32-29(37)25-18-24-19-35(40(39)31(2,3)4)26(14-15-36)27(24)28(33-25)22-12-8-10-20(16-22)21-11-9-13-23(17-21)30(38)34(5)6/h8-13,16-18,26,36H,7,14-15,19H2,1-6H3,(H,32,37)/t26-,40-/m1/s1	562.725	CCNC(=O)C1=NC(=C2[C@H](N(CC2=C1)[S@](=O)C(C)(C)C)CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)C(=O)N(C)C				lincs	LSM-8531;	;formula	C31H38N4O4S
chebi:388118				N-acetyl-L-tyrosylglycylglycine		{2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetic acid	N-acetyl-L-YGG	C15H19N3O6	AcTyrGlyGly	N-Ac-L-Tyr-Gly-Gly	OPSLITXOPCRIRO-LBPRGKRZSA-N	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(O)=O	InChI=1S/C15H19N3O6/c1-9(19)18-12(6-10-2-4-11(20)5-3-10)15(24)17-7-13(21)16-8-14(22)23/h2-5,12,20H,6-8H2,1H3,(H,16,21)(H,17,24)(H,18,19)(H,22,23)/t12-/m0/s1	337.32790	N-acetyl-L-tyrosylglycylglycine		chebi:47923		beilstein	4563737;	;reaxys	4563737;	;formula	C15H19N3O6;	;pmid	77841	2909749
chebi:88576				PC(24:0/18:1(11Z))		PC(24:0/18:1w7)	1-Lignoceroyl-2-vaccenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(24:0/18:1n7)	Phosphatidylcholine(24:0/18:1)	GPCho(24:0/18:1w7)	Phosphatidylcholine(42:1)	C50H98NO8P	trimethyl(2-{[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)azanium	C([C@@](COC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(24:0/18:1w7)	Lecithin	GPCho(24:0/18:1)	872.291	GPCho(42:1)	PC aa C42:1	PC(42:1)	PC(24:0/18:1)	PC(24:0/18:1n7)	GPCho(24:0/18:1n7)	GHQRIAPHRZOTFN-IOVWWOAPSA-N	InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h17,19,48H,6-16,18,20-47H2,1-5H3/b19-17-/t48-/m1/s1		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08761;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H98NO8P
chebi:66814				ochrocarpin D		5-hydroxy-8-(2-methoxypropan-2-yl)-6-[(2S)-2-methylbutanoyl]-4-phenyl-2H-furo[2,3-h]chromen-2-one	PSBCHGQXBPONOM-AWEZNQCLSA-N	CC[C@H](C)C(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)OC)-c1ccccc1	434.48100	5-hydroxy-8-(1-methoxy-1-methylethyl)-6-(2-methyl-1-oxobutyl)-4-phenyl-2H-furo-[2',3':5,6]benzo[1,2-b]pyran-2-one	InChI=1S/C26H26O6/c1-6-14(2)22(28)21-23(29)20-16(15-10-8-7-9-11-15)13-19(27)32-24(20)17-12-18(31-25(17)21)26(3,4)30-5/h7-14,29H,6H2,1-5H3/t14-/m0/s1	C26H26O6				pmid	12141854;	;formula	C26H26O6;	;reaxys	9304582
chebi:120972				3-amino-N-(4-methylphenyl)-5-(methylthio)-1,2,4-triazole-4-carboxamide		CC1=CC=C(C=C1)NC(=O)N2C(=NN=C2SC)N	C11H13N5OS	MFAZQFJXOGDEOA-UHFFFAOYSA-N	263.320	InChI=1S/C11H13N5OS/c1-7-3-5-8(6-4-7)13-10(17)16-9(12)14-15-11(16)18-2/h3-6H,1-2H3,(H2,12,14)(H,13,17)				lincs	LSM-32415;	;formula	C11H13N5OS
chebi:68748				sch 210971		AVZATKWNGXCSDN-UPZXKQCMSA-N	(2S)-3-{(2R,4Z)-4-[{(1S,2R,4aS,6R,8S,8aR)-2-[(2E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl}(hydroxy)methylene]-3,5-dioxopyrrolidin-2-yl}-2-hydroxy-2-methylpropanoic acid	445.54850	C\\C=C(/C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1\\C(O)=C1\\C(=O)N[C@H](C[C@](C)(O)C(O)=O)C1=O	C25H35NO6	InChI=1S/C25H35NO6/c1-6-13(3)16-8-7-15-10-12(2)9-14(4)18(15)19(16)22(28)20-21(27)17(26-23(20)29)11-25(5,32)24(30)31/h6-8,12,14-19,28,32H,9-11H2,1-5H3,(H,26,29)(H,30,31)/b13-6+,22-20-/t12-,14+,15-,16+,17-,18-,19-,25+/m1/s1		chebi:74223	chebi:33823	chebi:25384		pmid	16872138	23519550;	;formula	C25H35NO6;	;reaxys	18561653
chebi:106596				N-[(4S,7R,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C28H38FN3O4	InChI=1S/C28H38FN3O4/c1-6-9-27(33)30-22-12-13-25-23(14-22)28(34)31(4)17-26(35-5)19(2)15-32(20(3)18-36-25)16-21-10-7-8-11-24(21)29/h7-8,10-14,19-20,26H,6,9,15-18H2,1-5H3,(H,30,33)/t19-,20+,26-/m1/s1	499.618	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C	UBWMIYXJQVYFAA-BVFVYWQFSA-N		chebi:24995		lincs	LSM-17954;	;formula	C28H38FN3O4
chebi:79581				2,2-dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-ol acetate		422.55650	InChI=1S/C27H34O4/c1-6-8-16-27(17-9-7-2)26(21-10-12-22(29-5)13-11-21)19(3)24-15-14-23(30-20(4)28)18-25(24)31-27/h10-15,18H,6-9,16-17H2,1-5H3	2,2-dibutyl-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-7-yl acetate	C27H34O4	CCCCC1(CCCC)Oc2cc(OC(C)=O)ccc2C(C)=C1c1ccc(OC)cc1	CETLNFWQTHLCEA-UHFFFAOYSA-N		chebi:47622	chebi:25235		kegg	C15061;	;reaxys	1272846;	;formula	C27H34O4
chebi:127897				1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C37H47F3N4O8S/c1-24-21-44(25(2)23-45)35(46)32-20-29(42-36(47)41-28-11-9-27(10-12-28)37(38,39)40)13-18-33(32)52-26(3)8-6-7-19-51-34(24)22-43(4)53(48,49)31-16-14-30(50-5)15-17-31/h9-18,20,24-26,34,45H,6-8,19,21-23H2,1-5H3,(H2,41,42,47)/t24-,25-,26+,34-/m1/s1	C37H47F3N4O8S	764.854	NIGUPTAEWCVCOQ-YUKNNVIKSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC		chebi:24995		lincs	LSM-39453;	;formula	C37H47F3N4O8S
chebi:109588				N-(6-methyl-1,3-benzothiazol-2-yl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide		MYNOXPBWJAHVJZ-UHFFFAOYSA-N	CC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=NN(C(=O)CC3)C4=CC=CC=C4	InChI=1S/C19H16N4O2S/c1-12-7-8-14-16(11-12)26-19(20-14)21-18(25)15-9-10-17(24)23(22-15)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,20,21,25)	C19H16N4O2S	364.423				lincs	LSM-21016;	;formula	C19H16N4O2S
chebi:123761				N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C30H43N3O5	525.681	LQSMEYMBJWSEPC-IZXSZHORSA-N	InChI=1S/C30H43N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h6-8,12-15,17,21-23,28,34H,9-11,16,18-20H2,1-5H3,(H,31,35)/t21-,22-,23-,28+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-35203;	;formula	C30H43N3O5
chebi:75265				1-acyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-acyl-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine	C22H43NO8PR	1-acyl-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion	1-acyl-2-hexadecanoyl-sn-phosphatidylethanolamine zwitterion	CCCCCCCCCCCCCCCC(=O)O[C@@H](COC([*])=O)COP([O-])(=O)OCC[NH3+]		chebi:64612		formula	C22H43NO8PR
chebi:119481				N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridinecarboxamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)C4=CC=CC=N4)[C@@H](C)CO	InChI=1S/C30H33N3O6S/c1-21-18-33(22(2)20-34)40(36,37)29-15-12-24(9-8-23-10-13-25(38-4)14-11-23)17-27(29)39-28(21)19-32(3)30(35)26-7-5-6-16-31-26/h5-7,10-17,21-22,28,34H,18-20H2,1-4H3/t21-,22-,28+/m0/s1	563.667	WYRLQFCCGHRJLO-RXYILKCJSA-N	C30H33N3O6S		chebi:25529		lincs	LSM-30929;	;formula	C30H33N3O6S
chebi:65902				fomitopinic acid A		[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3)[C@@H](CC[C@H](O)C(C)(C)O)C(O)=O	C30H48O5	(24S)-24,25-dihydroxy-3-oxolanost-8-en-21-oic acid	GCGLPSVDVGXRFN-AMKDLFIQSA-N	InChI=1S/C30H48O5/c1-26(2)22-10-9-21-20(28(22,5)15-14-23(26)31)13-17-29(6)19(12-16-30(21,29)7)18(25(33)34)8-11-24(32)27(3,4)35/h18-19,22,24,32,35H,8-17H2,1-7H3,(H,33,34)/t18-,19-,22+,24+,28-,29-,30+/m1/s1	488.69910		chebi:35871		reaxys	10224261;	;formula	C30H48O5;	;pmid	15679320
chebi:66840				7-oxo-8,9-dihydroxy-4'-N-demethyl staurosporine		C27H22N4O6	(2S,3R,4R,6R)-4-amino-22,23-dihydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1[2,6].0[7,28].0[8,13].0[15,19].0[20,27].0[21,26]]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione	(5S,6R,7R,9R)-7-amino-1,2-dihydroxy-6-methoxy-5-methyl-6,7,8,9-tetrahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacene-14,16(15H)-dione	InChI=1S/C27H22N4O6/c1-27-24(36-2)11(28)9-15(37-27)30-12-6-4-3-5-10(12)16-19-20(26(35)29-25(19)34)18-17-13(7-8-14(32)23(17)33)31(27)22(18)21(16)30/h3-8,11,15,24,32-33H,9,28H2,1-2H3,(H,29,34,35)/t11-,15-,24-,27+/m1/s1	MPFXTYXHOXVKPU-YWVZRHFBSA-N	[H][C@]12C[C@@H](N)[C@@H](OC)[C@](C)(O1)n1c3ccc(O)c(O)c3c3c4C(=O)NC(=O)c4c4c5ccccc5n2c4c13	498.48680				pmid	18484775;	;formula	C27H22N4O6
chebi:107742				2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)thio]-N-(4-sulfamoylphenyl)acetamide		C18H16N4O5S2	C1=CC=C(C=C1)C2C(=O)NC(=NC2=O)SCC(=O)NC3=CC=C(C=C3)S(=O)(=O)N	SSOPIFHIQSGYFB-UHFFFAOYSA-N	432.476	InChI=1S/C18H16N4O5S2/c19-29(26,27)13-8-6-12(7-9-13)20-14(23)10-28-18-21-16(24)15(17(25)22-18)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,20,23)(H2,19,26,27)(H,21,22,24,25)		chebi:35358		lincs	LSM-19119;	;formula	C18H16N4O5S2
chebi:33163				dec-9-enoate		caproleate	dec-9-enoate	C10H17O2	[O-]C(=O)CCCCCCCC=C	Delta(9)-decenoate	InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)/p-1	169.24078	KHAVLLBUVKBTBG-UHFFFAOYSA-M	9-decenoate		chebi:59558	chebi:2580	chebi:59203		formula	C10H17O2
chebi:84243				3,8-dimethylundecane		InChI=1S/C13H28/c1-5-9-13(4)11-8-7-10-12(3)6-2/h12-13H,5-11H2,1-4H3	184.36140	3,8-dimethylundecane	C13H28	WOGVWUCXENBLIV-UHFFFAOYSA-N	CCCC(C)CCCCC(C)CC		chebi:18310		reaxys	10336788;	;formula	C13H28;	;pmid	25518943
chebi:69932				O-Demethylmurrayanine		211.21610	Oc1cc(C=O)cc2c3ccccc3[nH]c12	OYSFFQUIYNEZKX-UHFFFAOYSA-N	C13H9NO2	InChI=1S/C13H9NO2/c15-7-8-5-10-9-3-1-2-4-11(9)14-13(10)12(16)6-8/h1-7,14,16H	1-Hydroxy-9H-carbazole-3-carbaldehyde				pmid	21302964;	;formula	C13H9NO2
chebi:60438				[2)-beta-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->]n		[->2)-beta-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->]n	[2)-beta-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal-(1->]n	(C18H30O14)n	[->2)-beta-D-Man-(1->4)-alpha-L-Rha-(1->3)-alpha-D-Gal-(1->]n				pmid	7511532;	;formula	(C18H30O14)n
chebi:61217				monosodium benzylpenicilloate		sodium (2R,4S)-2-{(R)-carboxylato[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidin-3-ium-4-carboxylate	374.38700	[Na+].[H][C@]1([NH2+][C@@H](C([O-])=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C([O-])=O	C16H19N2NaO5S	UFLWEQBVKFKCSB-GRMSKOJTSA-M	monosodium D-alpha-benzylpenicilloate	InChI=1S/C16H20N2O5S.Na/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23);/q;+1/p-1/t11-,12-,13+;/m0./s1				pmid	13761469;	;formula	C16H19N2NaO5S
chebi:48466		chebi:14325	chebi:7839		glutaredoxin disulfide		Oxidized glutaredoxin		chebi:16249		kegg	C07293;	;formula	
chebi:57539				1D-myo-inositol 3,4,5,6-tetrakisphosphate(8-)		MRVYFOANPDTYBY-UZAAGFTCSA-F	InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m0/s1	1D-myo-inositol 3,4,5,6-tetrakisphosphate	492.01200	1L-myo-inositol 1,4,5,6-tetrakis(phosphate)	1D-myo-inositol 3,4,5,6-tetrakisphosphate octaanion	C6H8O18P4	O[C@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O				beilstein	5470008;	;formula	C6H8O18P4
chebi:107926				1-[1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(phenylmethyl)urea		C1=CC=C(C=C1)CNC(=O)NC2=CC=CN(C2=O)CC3=C(C=CC=C3Cl)F	VCHQEEWIDVWHMW-UHFFFAOYSA-N	C20H17ClFN3O2	InChI=1S/C20H17ClFN3O2/c21-16-8-4-9-17(22)15(16)13-25-11-5-10-18(19(25)26)24-20(27)23-12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H2,23,24,27)	385.820				lincs	LSM-19303;	;formula	C20H17ClFN3O2
chebi:29799				dinitrogen trioxide		76.01160	InChI=1S/N2O3/c3-1-2(4)5	trioxido-1kappa(2)O,2kappaO-dinitrogen(N--N)	Dinitrogen trioxide	LZDSILRDTDCIQT-UHFFFAOYSA-N	N2O3	[O-][N+](=O)N=O	O2NNO				cas	10544-73-7;	;formula	N2O3
chebi:108659				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		CCYKTEMVMBOJBS-NCLPYWGKSA-N	601.734	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	C35H43N3O6	InChI=1S/C35H43N3O6/c1-24-20-38(25(2)23-39)35(41)30-10-7-11-31(36-34(40)27-16-18-42-19-17-27)33(30)44-32(24)22-37(3)21-26-12-14-29(15-13-26)43-28-8-5-4-6-9-28/h4-15,24-25,27,32,39H,16-23H2,1-3H3,(H,36,40)/t24-,25-,32-/m1/s1		chebi:35618		lincs	LSM-20058;	;formula	C35H43N3O6
chebi:112595				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		IGJDKOMBBXSAPT-FUHIMQAGSA-N	444.528	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=NC=C3)[C@@H](C)CO	InChI=1S/C22H32N6O4/c1-16-12-27(17(2)14-29)21(30)5-4-10-28-19(11-24-25-28)15-32-20(16)13-26(3)22(31)18-6-8-23-9-7-18/h6-9,11,16-17,20,29H,4-5,10,12-15H2,1-3H3/t16-,17+,20-/m1/s1	C22H32N6O4		chebi:24995		lincs	LSM-24005;	;formula	C22H32N6O4
chebi:93930				2-amino-4-(4-hydroxyphenyl)buta-1,3-diene-1,1,3-tricarbonitrile		InChI=1S/C13H8N4O/c14-6-10(13(17)11(7-15)8-16)5-9-1-3-12(18)4-2-9/h1-5,18H,17H2	DXVJRTIPBNBLLB-UHFFFAOYSA-N	C13H8N4O	C1=CC(=CC=C1C=C(C#N)C(=C(C#N)C#N)N)O	236.229				lincs	LSM-4509;	;formula	C13H8N4O
chebi:82434				5,6-Cyclopenteno-1,2-benzanthracene		C21H16	InChI=1S/C21H16/c1-2-6-18-14(4-1)8-10-16-13-21-17(12-20(16)18)11-9-15-5-3-7-19(15)21/h1-2,4,6,8-13H,3,5,7H2	UWKBDVGBSYVECO-UHFFFAOYSA-N	C1Cc2ccc3cc4c(ccc5ccccc45)cc3c2C1	2,3-Dihydro-1H-benzo[a]cyclopent[h]anthracene	268.35170				cas	7099-43-6;	;kegg	C19381;	;formula	C21H16
chebi:47870		chebi:8966	chebi:18836		(methylthio)acetic acid		CSCC(O)=O	methylmercaptoacetic acid	S-Methylthioglycolate	(Methylthio)acetic acid	(methylsulfanyl)acetic acid	methylsulfenylacetic acid	2-methylthioacetic acid	C3H6O2S	HGTBAIVLETUVCG-UHFFFAOYSA-N	InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)	106.14454		chebi:33576	chebi:25384		cas	2444-37-3;	;pdbechem	MTG;	;kegg	C03173;	;gmelin	260045;	;formula	C3H6O2S;	;beilstein	1740201;	;pmid	14333570;	;reaxys	1740201
chebi:49468		chebi:30051	chebi:49467		silver(1+)		107.86820	Ag	silver(1+)	Ag(+)	[Ag+]	Silver ion (1+)	InChI=1S/Ag/q+1	silver(I) cation	FOIXSVOLVBLSDH-UHFFFAOYSA-N	SILVER ION	silver(1+) ion				cas	14701-21-4;	;pdbechem	AG;	;gmelin	15176;	;formula	107.86820	Ag
chebi:4317				dantrolene		InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)	dantroleno	1-((5-(p-nitrophenyl)furfurylidene)amino)hydantoin	dantrolenum	1-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)imidazolidine-2,4-dione	314.25300	dantrolene	OZOMQRBLCMDCEG-UHFFFAOYSA-N	Dantrolene	[O-][N+](=O)c1ccc(cc1)-c1ccc(C=NN2CC(=O)NC2=O)o1	C14H10N4O5				beilstein	705189;	;lincs	LSM-3823;	;kegg	D02347	C06939;	;formula	C14H10N4O5;	;drugbank	DB01219;	;cas	7261-97-4;	;patent	NL6612588	US3415821
chebi:46893				2-imino-3-methyl-1,2,3,9-tetrahydro-6H-purin-6-one		C6H7N5O	Cn1c2[nH]cnc2c(=O)[nH]c1=N	XHBSBNYEHDQRCP-UHFFFAOYSA-N	2-imino-3-methyl-1,2,3,9-tetrahydro-6H-purin-6-one	InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)	165.15288		chebi:1604		beilstein	4424493;	;hmdb	HMDB01566;	;reaxys	4424493;	;formula	C6H7N5O;	;pmid	9069642
chebi:94602				(2S,5S,6R)-6-[[(2R)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)-oxomethyl]amino]-1-oxo-2-phenylethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		517.557	IVBHGBMCVLDMKU-ZOZBEKFXSA-N	CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O	C23H27N5O7S	InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20+/m1/s1		chebi:16670		lincs	LSM-5516;	;formula	C23H27N5O7S
chebi:125779				[(8R,9R,10S)-6-(cyclopropylmethyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C24H35N3O/c1-25(2)13-5-6-19-9-11-21(12-10-19)24-22-17-26(16-20-7-8-20)14-3-4-15-27(22)23(24)18-28/h9-12,20,22-24,28H,3-4,7-8,13-18H2,1-2H3/t22-,23+,24+/m0/s1	381.555	C24H35N3O	UFBMXAGIJLNIBJ-RBZQAINGSA-N	CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CC4CC4				lincs	LSM-37348;	;formula	C24H35N3O
chebi:117453				2-[(1R,3S,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		InChI=1S/C22H31N3O5/c1-25(2)20(27)11-15-10-17-16-9-14(24-22(28)23-13-5-3-4-6-13)7-8-18(16)30-21(17)19(12-26)29-15/h7-9,13,15,17,19,21,26H,3-6,10-12H2,1-2H3,(H2,23,24,28)/t15-,17+,19+,21-/m0/s1	417.499	C22H31N3O5	ZQPIRYHZQRYESG-RWCSOYMTSA-N	CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCC4				lincs	LSM-28902;	;formula	C22H31N3O5
chebi:106901				N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		589.746	SCSZUZCJLHTTSJ-KRHPZPPWSA-N	InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h6-8,12-15,17,21-23,28,31,34H,9-11,16,18-20H2,1-5H3/t21-,22+,23-,28+/m1/s1	C30H43N3O7S	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-18255;	;formula	C30H43N3O7S
chebi:23836				diphenate(2-)		[O-]C(=O)c1ccccc1-c1ccccc1C([O-])=O	diphenate	240.21092	InChI=1S/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)/p-2	GWZCCUDJHOGOSO-UHFFFAOYSA-L	2,2'-diphenate	1,1'-biphenyl-2,2'-dicarboxylate	[1,1'-biphenyl]-2,2'-dicarboxylate	C14H8O4	2,2'-biphenyldicarboxylate	biphenyl-2,2'-dicarboxylate		chebi:28965		beilstein	3678037;	;um-bbd_compid	c0512;	;gmelin	536421;	;reaxys	3678037;	;formula	C14H8O4
chebi:17774		chebi:20708	chebi:12209	chebi:2175		pimelate(1-)		heptanedioate	OC(=O)CCCCCC([O-])=O	InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-1	159.15984	WLJVNTCWHIRURA-UHFFFAOYSA-M	C7H11O4	hydrogen pimelate	6-carboxyhexanoate	Pimelate		chebi:133773	chebi:35695		gmelin	1449709;	;formula	C7H11O4
chebi:114755				1-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-(1,2,4-triazol-4-yl)methanimine		InChI=1S/C18H18N4O3/c1-23-18-11-15(12-21-22-13-19-20-14-22)7-8-17(18)25-10-9-24-16-5-3-2-4-6-16/h2-8,11-14H,9-10H2,1H3	COC1=C(C=CC(=C1)C=NN2C=NN=C2)OCCOC3=CC=CC=C3	WDILFMOJYFMFBR-UHFFFAOYSA-N	C18H18N4O3	338.361		chebi:51683		lincs	LSM-26217;	;formula	C18H18N4O3
chebi:105903				2-(3-methyl-2-oxo-1-benzimidazolyl)acetonitrile		CN1C2=CC=CC=C2N(C1=O)CC#N	C10H9N3O	PUHRXUBGHPMXEK-UHFFFAOYSA-N	187.198	InChI=1S/C10H9N3O/c1-12-8-4-2-3-5-9(8)13(7-6-11)10(12)14/h2-5H,7H2,1H3				lincs	LSM-17264;	;formula	C10H9N3O
chebi:68757				chetracin A		C30H40N6O8S8	PFPUKJNFELCZAQ-AAZDRVSSSA-N	InChI=1S/C30H40N6O8S8/c1-33-23(43)29-17(39)27(13-7-3-5-9-15(13)31-19(27)35(29)21(41)25(33,11-37)45-49-51-47-29)28-14-8-4-6-10-16(14)32-20(28)36-22(42)26(12-38)34(2)24(44)30(36,18(28)40)48-52-50-46-26/h13-20,31-32,37-40H,3-12H2,1-2H3/t13?,14?,15?,16?,17-,18-,19+,20+,25-,26-,27+,28+,29-,30-/m0/s1	869.19400	[H]OC([H])([H])[C@]12SSSS[C@]3(N(C1=O)[C@@]1([H])N([H])C4C([H])C([H])C([H])C([H])C4[C@]1([C@]3([H])O[H])[C@@]13C4C([H])C([H])C([H])C([H])C4N([H])[C@]1([H])N1C(=O)[C@@]4(SSSS[C@]1(C(=O)N4C([H])([H])[H])[C@@]3([H])O[H])C([H])([H])O[H])C(=O)N2C([H])([H])[H]				chemspider	8616056;	;ctx	c6152;	;formula	C30H40N6O8S8
chebi:79497				17beta-Hydroxy-7alpha-mercaptoandrost-4-en-3-one 7-propionate		S-(17beta-Hydroxy-3-oxoandrost-4-en-7alpha-yl)propanethioate	376.55300	CCC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12	InChI=1S/C22H32O3S/c1-4-19(25)26-17-12-13-11-14(23)7-9-21(13,2)16-8-10-22(3)15(20(16)17)5-6-18(22)24/h11,15-18,20,24H,4-10,12H2,1-3H3/t15-,16-,17+,18-,20-,21-,22-/m0/s1	C22H32O3S	HONIPOFOKOETAA-MUVPWNSGSA-N				cas	6947-46-2;	;kegg	C14973;	;formula	C22H32O3S
chebi:117537				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C25H29N3O5	451.516	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=N5	InChI=1S/C25H29N3O5/c29-14-22-25-20(11-18(32-22)12-23(30)27-13-17-3-1-2-8-26-17)19-10-16(6-7-21(19)33-25)28-24(31)9-15-4-5-15/h1-3,6-8,10,15,18,20,22,25,29H,4-5,9,11-14H2,(H,27,30)(H,28,31)/t18-,20+,22-,25-/m0/s1	XVGJFJFVLUTQTK-GPYREICYSA-N				lincs	LSM-28986;	;formula	C25H29N3O5
chebi:113189				[5-(4-fluorophenyl)-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinyl]-[2-(3-pyridinyl)-1-piperidinyl]methanone		InChI=1S/C24H19F4N5O/c25-17-8-6-15(7-9-17)18-12-21(24(26,27)28)33-22(30-18)13-19(31-33)23(34)32-11-2-1-5-20(32)16-4-3-10-29-14-16/h3-4,6-10,12-14,20H,1-2,5,11H2	C24H19F4N5O	QMNWXSUUWIKMAI-UHFFFAOYSA-N	469.435	C1CCN(C(C1)C2=CN=CC=C2)C(=O)C3=NN4C(=CC(=NC4=C3)C5=CC=C(C=C5)F)C(F)(F)F				lincs	LSM-24600;	;formula	C24H19F4N5O
chebi:29655		chebi:41563		neocarzinostatin chromophore		QZGIWPZCWHMVQL-UIYAJPBUSA-N	Neocarzinostatin chromophore	C35H33NO12	Ncs-chrom	659.63600	InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1	CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]1[C@H](OC(=O)c2c(O)ccc3c(C)cc(OC)cc23)C=C2C#C[C@@]3(O[C@@H]3C#C/C=C1\\2)[C@H]1COC(=O)O1	(1aS,5R,6R,6aE,9aR)-6-{[2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranosyl]oxy}-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-5-yl 2-hydroxy-7-methoxy-5-methyl-1-naphthoate		chebi:46831		wikipedia	Neocarzinostatin;	;pdbechem	CHR;	;kegg	C12049;	;formula	C35H33NO12	659.63600;	;cas	81604-85-5;	;reaxys	4224827;	;pmid	11735421	11916399	8362243	11955061	2976601	2524463	16546380	20735485	20336247	6223633	7582957	6220205	7582949	8466903
chebi:31884				N-methyl-2,3,7,8-tetramethoxybenzophenanthridine-6(5H)-one		C22H21NO5	OTYYIACHHIZJSL-UHFFFAOYSA-N	InChI=1S/C22H21NO5/c1-23-20-14(7-6-12-10-17(26-3)18(27-4)11-15(12)20)13-8-9-16(25-2)21(28-5)19(13)22(23)24/h6-11H,1-5H3	379.407	COc1ccc2c3ccc4cc(OC)c(OC)cc4c3n(C)c(=O)c2c1OC	N-Methyl-2,3,7,8-tetramethoxybenzophenanthridine-6(5H)-one				kegg	C12224;	;formula	C22H21NO5
chebi:9636				Toremifene citrate		Toremifene citrate	Fareston (TN)	C26H28ClNO.C6H8O7				cas	89778-27-8;	;kegg	D00967;	;formula	C26H28ClNO.C6H8O7
chebi:99119				2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		414.471	WXYXTVXIMWIJFY-QXPQREGVSA-N	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC(=CC=C4)F	C23H27FN2O4	InChI=1S/C23H27FN2O4/c1-26(2)16-6-7-20-18(9-16)19-10-17(29-21(13-27)23(19)30-20)11-22(28)25-12-14-4-3-5-15(24)8-14/h3-9,17,19,21,23,27H,10-13H2,1-2H3,(H,25,28)/t17-,19+,21+,23-/m1/s1				lincs	LSM-10498;	;formula	C23H27FN2O4
chebi:77777				(R)-sulconazole				chebi:77776		reaxys	19783469;	;pmid	11569882	11755745
chebi:108436				1-(2,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)ethanone		XJYUZJBGRSNVKZ-UHFFFAOYSA-N	InChI=1S/C16H15N3OS/c1-11-6-7-13(12(2)9-11)14(20)10-21-16-18-17-15-5-3-4-8-19(15)16/h3-9H,10H2,1-2H3	297.376	CC1=CC(=C(C=C1)C(=O)CSC2=NN=C3N2C=CC=C3)C	C16H15N3OS		chebi:76224		lincs	LSM-19812;	;formula	C16H15N3OS
chebi:62520				beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp		InChI=1S/C38H65NO29/c1-8-16(45)20(49)23(52)35(58-8)64-28-14(7-43)63-34(15(39-10(3)44)30(28)66-37-25(54)22(51)18(47)11(4-40)61-37)67-31-19(48)12(5-41)62-38(27(31)56)65-29-13(6-42)60-33(57)26(55)32(29)68-36-24(53)21(50)17(46)9(2)59-36/h8-9,11-38,40-43,45-57H,4-7H2,1-3H3,(H,39,44)/t8-,9-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28+,29+,30+,31-,32+,33?,34-,35-,36-,37-,38-/m0/s1	beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-D-Glc	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	999.91200	C38H65NO29	alpha-L-fucosyl-(1->3)-[6-deoxy-alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-D-glucose	LND-II	beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-D-glucose	alpha-L-fucopyranosyl-(1->3)-[6-deoxy-alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-D-glucopyranose	LNDFH II	alpha-L-Fucp-(1->3)-[6-deoxy-alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)]-D-Glcp	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-D-glucopyranose	LDFH-II	DMYPRRDPOMGEAK-XWDFSUOISA-N	Lacto-N-difucohexaose II	alpha-L-Fuc-(1->3)-[6-deoxy-alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)]-D-Glc	(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)2				patent	MX2008015049	KR20090057172	US7674605	US2010124551;	;kegg	G00477;	;pmid	11425797	2413844	12568665	15158661	3274083	19171353	9271064	2908539	838694;	;formula	C38H65NO29;	;reaxys	1340391
chebi:59340				famoxadone		rac-(5R)-3-anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione	(RS)-3-anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione	5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-2,4-oxazolidinedione	3-anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione	rac-5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione		chebi:87195		wikipedia	Famoxadone;	;cas	131807-57-3;	;pesticides	famoxadone;	;kegg	C18591;	;patent	US4957933;	;beilstein	8433245;	;drugbank	DB07778;	;pmid	21719298	10843216	19836076	22102420	25236328	21504065	12525495	19241128	15708371;	;reaxys	8433245
chebi:43310				3-HYDROXYQUINALDIC ACID		3-HYDROXYQUINALDIC ACID	WHKZBVQIMVUGIH-UHFFFAOYSA-N	InChI=1S/C10H7NO3/c12-8-5-6-3-1-2-4-7(6)11-9(8)10(13)14/h1-5,12H,(H,13,14)	[H]OC(=O)c1nc2c([H])c([H])c([H])c([H])c2c([H])c1O[H]	C10H7NO3	189.16752	3-hydroxyquinoline-2-carboxylic acid				pdbechem	HQU;	;kegg	C18621;	;formula	C10H7NO3
chebi:64939				3,4-dihydro-4-hydroxyphenylpyruvic acid		3-(4-hydroxycyclohexa-1,5-dien-1-yl)-2-oxopropanoic acid	InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-3,7,10H,4-5H2,(H,12,13)	HDHFXEPVMQZSFA-UHFFFAOYSA-N	OC1CC=C(CC(=O)C(O)=O)C=C1	C9H10O4	dihydro-4-hydroxyphenylpyruvic acid	182.17330		chebi:35910	chebi:35681		metacyc	CPD8J2-4;	;formula	C9H10O4
chebi:78237				3-amino-4-hydroxybenzaldehyde		Nc1cc(C=O)ccc1O	3-amino-4-hydroxybenzaldehyde	InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2	LMGGPKYAWHDOLR-UHFFFAOYSA-N	137.13600	C7H7NO2		chebi:24673		metacyc	CPD-7367;	;patent	JP2008029325;	;pmid	17003031	17617696	16282322;	;formula	C7H7NO2;	;reaxys	5328552
chebi:114453				1-[7-(2,4-dichlorophenyl)-5-methyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone		InChI=1S/C14H12Cl2N4O/c1-7-12(8(2)21)13(20-14(19-7)17-6-18-20)10-4-3-9(15)5-11(10)16/h3-6,13H,1-2H3,(H,17,18,19)	323.178	CC1=C(C(N2C(=N1)N=CN2)C3=C(C=C(C=C3)Cl)Cl)C(=O)C	C14H12Cl2N4O	RXIMEUOKWLCFEK-UHFFFAOYSA-N				lincs	LSM-25914;	;formula	C14H12Cl2N4O
chebi:128192				3-[4-[(8R,9R,10R)-6-ethylsulfonyl-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile		CCS(=O)(=O)N1CCCCN2[C@@H](C1)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N	439.572	NRNIUUYALMVCJX-KMDXXIMOSA-N	C24H29N3O3S	InChI=1S/C24H29N3O3S/c1-2-31(29,30)26-12-3-4-13-27-22(16-26)24(23(27)17-28)20-10-8-19(9-11-20)21-7-5-6-18(14-21)15-25/h5-11,14,22-24,28H,2-4,12-13,16-17H2,1H3/t22-,23-,24+/m0/s1		chebi:18379		lincs	LSM-39747;	;formula	C24H29N3O3S
chebi:84840				(R)-2-methylbutyrylcarnitine		(3R)-3-[(2-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate	O-2-methylbutanoyl-(R)-carnitine	InChI=1S/C12H23NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/t9?,10-/m1/s1	CCC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	245.31530	C12H23NO4	2-methylbutyryl-L-carnitine	IHCPDBBYTYJYIL-QVDQXJPCSA-N		chebi:133447	chebi:73026		pmid	23485643;	;formula	C12H23NO4;	;reaxys	5946881
chebi:96177				(2R)-2-[(4S,5S)-8-(3-methoxyprop-1-ynyl)-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		487.614	InChI=1S/C25H33N3O5S/c1-19-15-28(20(2)18-29)34(30,31)25-11-10-21(8-7-13-32-4)14-23(25)33-24(19)17-27(3)16-22-9-5-6-12-26-22/h5-6,9-12,14,19-20,24,29H,13,15-18H2,1-4H3/t19-,20+,24+/m0/s1	XQGYHBQFJUCHTM-DCLXLUIPSA-N	C25H33N3O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@@H]1CN(C)CC3=CC=CC=N3)[C@H](C)CO				lincs	LSM-7556;	;formula	C25H33N3O5S
chebi:59430				alpha-D-galactosyl-(1->3)-beta-D-mannose		C12H22O11	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8-,9+,10+,11-,12-/m1/s1	alpha-D-galactopyranosyl-(1->3)-beta-D-mannopyranose	Gal(alpha1-3)Man	OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	342.29650	QIGJYVCQYDKYDW-QRQJNGMPSA-N	3-O-alpha-D-galactopyranosyl-beta-D-mannopyranose				pmid	1696285;	;formula	C12H22O11
chebi:65060				(9Z)-myristoleoyl-CoA(4-)		myristoleoyl-CoA(4-)	(9Z)-myristoleoyl-coenzyme A(4-)	(Z)-tetradec-9-enoyl-coenzyme A(4-)	(9Z)-tetradecenoyl-CoA	GIIFECKTWKZXGU-FJXLYLFVSA-J	cis-tetradec-9-enoyl-coenzyme A(4-)	(Z)-tetradec-9-enoyl-CoA(4-)	971.84200	CCCC\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h7-8,22-24,28-30,34,45-46H,4-6,9-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b8-7-/t24-,28-,29-,30+,34-/m1/s1	C35H56N7O17P3S	cis-tetradec-9-enoyl-CoA(4-)	myristoleoyl-coenzyme A(4-)		chebi:77331		formula	C35H56N7O17P3S
chebi:33091				ovalene		ovalene	c1cc2ccc3cc4ccc5ccc6ccc7cc8ccc1c1c2c3c2c4c5c6c7c2c81	LSQODMMMSXHVCN-UHFFFAOYSA-N	C32H14	398.45356	InChI=1S/C32H14/c1-2-16-6-10-20-14-22-12-8-18-4-3-17-7-11-21-13-19-9-5-15(1)23-24(16)28(20)32-30(22)26(18)25(17)29(21)31(32)27(19)23/h1-14H				cas	190-26-1;	;beilstein	1893486;	;gmelin	1621193;	;formula	C32H14
chebi:108427				LSM-19803		InChI=1S/C15H15ClN6/c16-11-3-1-2-4-12(11)21-5-7-22(8-6-21)15-13-14(18-9-17-13)19-10-20-15/h1-4,9-10H,5-8H2,(H,17,18,19,20)/p+1	C1CN(CCN1C2=CC=CC=C2Cl)C3=[NH+]C=NC4=C3NC=N4	315.781	KDYPEARPZJFJBV-UHFFFAOYSA-O	C15H16ClN6				lincs	LSM-19803;	;formula	C15H16ClN6
chebi:98426				N-[(2S,3S,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide		C17H28N2O4	MSNHHRRUCLPTHC-QLFBSQMISA-N	InChI=1S/C17H28N2O4/c20-10-15-14(19-17(22)12-2-1-3-12)7-6-13(23-15)8-16(21)18-9-11-4-5-11/h11-15,20H,1-10H2,(H,18,21)(H,19,22)/t13-,14+,15-/m1/s1	C1CC(C1)C(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCC3CC3	324.416				lincs	LSM-9805;	;formula	C17H28N2O4
chebi:47856				citronellal		2,3-dihydrocitral	3,7-dimethyloct-6-enal	3,7-dimethyl-6-octenal	NEHNMFOYXAPHSD-UHFFFAOYSA-N	InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3	154.24932	[H]C(=O)CC(C)CCC=C(C)C	C10H18O	beta-citronellal	3,7-dimethyl-6-octen-1-al		chebi:17478		wikipedia	Citronellal;	;cas	106-23-0;	;kegg	C17384;	;formula	C10H18O;	;gmelin	1521962;	;beilstein	1209447	1720789;	;pmid	23064632	22382815	10771133	22559719	23071142	22972327	23047114	9540973	23065287
chebi:65856				5alpha-epoxyalantolactone		C15H20O3	(1aR,2S,5aR,6aR,9aR,9bS)-2,5a-dimethyl-9-methylideneoctahydro-2H-oxireno[4,4a]naphtho[2,3-b]furan-8(9H)-one	InChI=1S/C15H20O3/c1-8-5-4-6-14(3)7-10-11(9(2)13(16)17-10)12-15(8,14)18-12/h8,10-12H,2,4-7H2,1,3H3/t8-,10+,11+,12-,14+,15-/m0/s1	248.31750	YIQKVCDNUFDAHB-HKKVUVRFSA-N	[H][C@@]12C[C@@]3(C)CCC[C@H](C)[C@@]33O[C@H]3[C@]1([H])C(=C)C(=O)O2		chebi:32955	chebi:37667		reaxys	5031399;	;formula	C15H20O3;	;pmid	10364842
chebi:113004				1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3-hydroxyphenyl)ethylideneamino]-5-thiophen-2-yl-4-triazolecarboxamide		CC(=NNC(=O)C1=C(N(N=N1)C2=NON=C2N)C3=CC=CS3)C4=CC(=CC=C4)O	410.412	RTCJTAUAMXFRDT-UHFFFAOYSA-N	C17H14N8O3S	InChI=1S/C17H14N8O3S/c1-9(10-4-2-5-11(26)8-10)19-21-17(27)13-14(12-6-3-7-29-12)25(24-20-13)16-15(18)22-28-23-16/h2-8,26H,1H3,(H2,18,22)(H,21,27)				lincs	LSM-24414;	;formula	C17H14N8O3S
chebi:93982				3-methoxy-2-(4-methoxyphenyl)-1-benzopyran-4-one		COC1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)OC	282.291	InChI=1S/C17H14O4/c1-19-12-9-7-11(8-10-12)16-17(20-2)15(18)13-5-3-4-6-14(13)21-16/h3-10H,1-2H3	AFIUIJXKXMMNCK-UHFFFAOYSA-N	C17H14O4		chebi:25698		lincs	LSM-4567;	;formula	C17H14O4
chebi:126912				[(8R,9R,10S)-6-(3-methoxyphenyl)sulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C28H36N2O4S/c1-21(2)8-6-9-22-12-14-23(15-13-22)28-26-19-29(16-4-5-17-30(26)27(28)20-31)35(32,33)25-11-7-10-24(18-25)34-3/h7,10-15,18,21,26-28,31H,4-5,8,16-17,19-20H2,1-3H3/t26-,27+,28+/m0/s1	C28H36N2O4S	WJFNNSWULALGOK-UPRLRBBYSA-N	496.664	CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)OC				lincs	LSM-38475;	;formula	C28H36N2O4S
chebi:99615				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]urea		InChI=1S/C19H31N5O5/c1-12-18(13(2)29-22-12)21-19(27)20-15-5-4-14(28-16(15)11-25)10-17(26)24-8-6-23(3)7-9-24/h14-16,25H,4-11H2,1-3H3,(H2,20,21,27)/t14-,15-,16+/m1/s1	C19H31N5O5	ZKSUBHWMVQQNNI-OAGGEKHMSA-N	409.481	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)N3CCN(CC3)C				lincs	LSM-10994;	;formula	C19H31N5O5
chebi:124024				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C30H45N3O6S	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	OJAAEAMCTGSNOQ-IDCDSMMUSA-N	575.762	InChI=1S/C30H45N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h6-8,12-15,17,22-24,29,31,34H,9-11,16,18-21H2,1-5H3/t22-,23-,24+,29-/m1/s1		chebi:24995		lincs	LSM-35466;	;formula	C30H45N3O6S
chebi:126528				LSM-38092		CNSMKXVYFIIQDE-LEWJYISDSA-N	InChI=1S/C23H32N2O4S/c1-3-7-17-10-12-18(13-11-17)21-20(14-26)25(22(27)19-8-5-6-9-19)23(21)15-24(16-23)30(28,29)4-2/h3,7,10-13,19-21,26H,4-6,8-9,14-16H2,1-2H3/t20-,21+/m0/s1	432.578	CCS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C3CCCC3)CO)C4=CC=C(C=C4)C=CC	C23H32N2O4S				lincs	LSM-38092;	;formula	C23H32N2O4S
chebi:76173				pallidol		InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H/t23-,24-,27+,28+/m1/s1	C28H22O6	(4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol	454.47070	Oc1ccc(cc1)[C@H]1[C@H]2[C@H]([C@@H](c3c2cc(O)cc3O)c2ccc(O)cc2)c2cc(O)cc(O)c12	YNVJOQCPHWKWSO-ZBVBGGFBSA-N				wikipedia	Pallidol;	;pmid	19101516	23778119;	;formula	C28H22O6;	;reaxys	7152851
chebi:101782				N-[(1S,3R,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C31H30N2O7	DMKXNQOLMYQXCN-KKGYKCSESA-N	InChI=1S/C31H30N2O7/c34-16-28-30-24(13-22(39-28)14-29(35)33-10-9-18-3-1-2-4-20(18)15-33)23-12-21(6-8-25(23)40-30)32-31(36)19-5-7-26-27(11-19)38-17-37-26/h1-8,11-12,22,24,28,30,34H,9-10,13-17H2,(H,32,36)/t22-,24+,28+,30-/m1/s1	542.580	C1CN(CC2=CC=CC=C21)C(=O)C[C@H]3C[C@@H]4[C@H]([C@@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)C6=CC7=C(C=C6)OCO7				lincs	LSM-13144;	;formula	C31H30N2O7
chebi:5159				Formylpyruvate		Formylpyruvate	C4H4O4	OC(=O)C(=O)CC=O	YEZSWHPLZBZVLH-UHFFFAOYSA-N	116.072	InChI=1S/C4H4O4/c5-2-1-3(6)4(7)8/h2H,1H2,(H,7,8)		chebi:25754		kegg	C02150;	;formula	C4H4O4
chebi:52304				7-aminoactinomycin D		YXHLJMWYDTXDHS-IRFLANFNSA-N	InChI=1S/C62H87N13O16/c1-26(2)42-59(85)74-21-17-19-36(74)57(83)70(13)24-38(76)72(15)48(28(5)6)61(87)89-32(11)44(55(81)66-42)68-53(79)34-23-35(63)30(9)51-46(34)65-47-40(41(64)50(78)31(10)52(47)91-51)54(80)69-45-33(12)90-62(88)49(29(7)8)73(16)39(77)25-71(14)58(84)37-20-18-22-75(37)60(86)43(27(3)4)67-56(45)82/h23,26-29,32-33,36-37,42-45,48-49H,17-22,24-25,63-64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t32-,33-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1	[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1cc(N)c(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CCCN6C(=O)[C@H](NC5=O)C(C)C)c4nc13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C	2,7-diamino-4,6-dimethyl-3-oxo-1-N,9-N-bis-[(18aS)-10c,14,17-trimethyl-5,8,12,15,18-pentaoxo-6c,13t-di(propan-2-yl)-18ar-hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-9c-yl]-3H-phenoxazine-1,9-dicarboxamide	1270.43170	C62H87N13O16	FLU 402	7-amino-AMD		chebi:23239		beilstein	5915844;	;cas	7240-37-1;	;formula	C62H87N13O16
chebi:107583				1-(4-ethoxyphenyl)-5-[[4-(4-morpholinyl)anilino]methylidene]-1,3-diazinane-2,4,6-trione		XKVBABVOWWJZKX-UHFFFAOYSA-N	CCOC1=CC=C(C=C1)N2C(=O)C(=CNC3=CC=C(C=C3)N4CCOCC4)C(=O)NC2=O	InChI=1S/C23H24N4O5/c1-2-32-19-9-7-18(8-10-19)27-22(29)20(21(28)25-23(27)30)15-24-16-3-5-17(6-4-16)26-11-13-31-14-12-26/h3-10,15,24H,2,11-14H2,1H3,(H,25,28,30)	436.461	C23H24N4O5				lincs	LSM-18939;	;formula	C23H24N4O5
chebi:41383				[(2S,4S)-2-[(1R)-1-amino-2-sulfanylethyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid		InChI=1S/C14H19N3O4S/c15-10(7-22)13-16-11(14(21)17(13)6-12(19)20)5-8-1-3-9(18)4-2-8/h1-4,10-11,13,16,18,22H,5-7,15H2,(H,19,20)/t10-,11-,13-/m0/s1	2-(1-AMINO-2-MERCAPTO-ETHYL)-5-(4-HYDROXY-BENZYL)-3-(ETHANOYL)-3,5-DIHYDRO-IMIDAZOL-4-ONE	C14H19N3O4S	325.38448	[(2S,4S)-2-[(1R)-1-amino-2-sulfanylethyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid	[H]OC(=O)C([H])([H])N1C(=O)[C@@]([H])(N([H])[C@]1([H])[C@@]([H])(N([H])[H])C([H])([H])S[H])C([H])([H])c1c([H])c([H])c(O[H])c([H])c1[H]	JOKFHXYJVJVXHV-GVXVVHGQSA-N				pdbechem	CCY;	;formula	C14H19N3O4S
chebi:101166				4-chloro-N-[(2S,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		InChI=1S/C23H32Cl2N2O4S/c1-17(13-27(18(2)16-28)14-19-7-5-6-8-22(19)25)23(31-4)15-26(3)32(29,30)21-11-9-20(24)10-12-21/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18+,23+/m0/s1	C23H32Cl2N2O4S	C[C@@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC	503.484	JYNGQINEBKOLSY-YZZKKUAISA-N		chebi:35358		lincs	LSM-12535;	;formula	C23H32Cl2N2O4S
chebi:89746				3, 5-Tetradecadiencarnitine		InChI=1S/C21H37NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(22(2,3)4)17-18-20(23)24/h12-15,19H,5-11,16-18H2,1-4H3/b13-12+,15-14+/t19-/m0/s1	367.524	C21H37NO4	(E,E)-3, 5-tetradecadiencarnitine	HXOGMKPCIDSSKJ-NKBLVAAJSA-N	(4S)-4-[(3E,5E)-tetradeca-3,5-dienoyloxy]-4-(trimethylazaniumyl)butanoate	(3E,5E)-tetradecadiencarnitine	[C@H](CCC([O-])=O)([N+](C)(C)C)OC(C/C=C/C=C/CCCCCCCC)=O	(3E,5E)-tetradecadienoylcarnitine		chebi:35748		hmdb	HMDB13331;	;pmid	24023812;	;formula	C21H37NO4
chebi:94832				[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate		C34H46N2O6	NBLUPZBTGKMBNV-BSNGCFTNSA-N	InChI=1S/2C17H23NO3/c2*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2*2-6,13-16,19H,7-11H2,1H3/t2*13-,14-,16?/m11/s1	578.740	CN1[C@@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1[C@@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3				lincs	LSM-6044;	;formula	C34H46N2O6
chebi:96768				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C26H40N6O4/c1-19-13-32(20(2)17-33)26(34)6-5-9-31-15-22(27-28-31)18-36-25(19)16-29(3)14-21-7-8-23-24(12-21)35-11-10-30(23)4/h7-8,12,15,19-20,25,33H,5-6,9-11,13-14,16-18H2,1-4H3/t19-,20+,25-/m1/s1	500.635	VRVGAAPGNIASDT-OHUGHZGNSA-N	C26H40N6O4	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8147;	;formula	C26H40N6O4
chebi:34917				phenthoate		Fenthoate	Phenthoate	320.36500	XAMUDJHXFNRLCY-UHFFFAOYSA-N	O,O-Dimethyl S-alpha-Ethoxycarbonylbenzyl phosphorodithioate	Dimephenthioate	S-[alpha-(Ethoxycarbonyl)benzyl] O,O-dimethyl phosphorodithioate	ethyl [(dimethoxyphosphorothioyl)sulfanyl](phenyl)acetate	C12H17O4PS2	Ethyl alpha-((dimethoxyphosphenothioyl)thio)benzeneacetate	InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3	CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1		chebi:23990		wikipedia	Phenthoate;	;beilstein	2474108;	;kegg	C14429;	;formula	C12H17O4PS2;	;cas	2597-03-7;	;patent	CN102037996	CN102037953;	;reaxys	2474108
chebi:87330				2-methylbutyl decanoate		2-methylbutyl decanoate	InChI=1S/C15H30O2/c1-4-6-7-8-9-10-11-12-15(16)17-13-14(3)5-2/h14H,4-13H2,1-3H3	C15H30O2	JRJPVFOFQVUVLG-UHFFFAOYSA-N	O(CC(C)CC)C(CCCCCCCCC)=O	242.398		chebi:87658		reaxys	28168284;	;formula	C15H30O2
chebi:7521				nereistoxin		DSOOGBGKEWZRIH-UHFFFAOYSA-N	CN(C)C1CSSC1	C5H11NS2	InChI=1S/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3	N,N-dimethyl-1,2-dithiolan-4-amine	149.27958	Nereistoxin				cas	1631-58-9;	;beilstein	1421129;	;kegg	C11474;	;formula	C5H11NS2
chebi:70497				Alstolobine A, (rel)-		C22H26N2O5	398.45220	[H][C@]12CCN(C[C@]1(OC[C@@]2(C(=O)OC)c1cc2ccccc2[nH]1)C=C)C(=O)OCC	XMPQHDBGVZIIJS-WTOYTKOKSA-N	InChI=1S/C22H26N2O5/c1-4-21-13-24(20(26)28-5-2)11-10-17(21)22(14-29-21,19(25)27-3)18-12-15-8-6-7-9-16(15)23-18/h4,6-9,12,17,23H,1,5,10-11,13-14H2,2-3H3/t17-,21+,22-/m0/s1				pmid	21043460;	;formula	C22H26N2O5
chebi:130837				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		JVQYZDSRPVTFBX-SOTYFPCESA-N	InChI=1S/C35H40N4O6/c1-22-16-39(23(2)20-40)35(42)28-15-26(36-34(41)14-25-18-38(4)29-8-6-5-7-27(25)29)10-12-30(28)45-33(22)19-37(3)17-24-9-11-31-32(13-24)44-21-43-31/h5-13,15,18,22-23,33,40H,14,16-17,19-21H2,1-4H3,(H,36,41)/t22-,23+,33-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)CC5=CC6=C(C=C5)OCO6)[C@@H](C)CO	612.717	C35H40N4O6				lincs	LSM-42386;	;formula	C35H40N4O6
chebi:71579				methy red(1-)		2-{[4-(dimethylamino)phenyl]diazenyl}benzoate	C15H14N3O2	CN(C)c1ccc(cc1)\\N=N\\c1ccccc1C([O-])=O	2-(4-dimethylaminophenyl)diazenylbenzoate	methy red anion	CEQFOVLGLXCDCX-WUKNDPDISA-M	InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/p-1/b17-16+	268.29060		chebi:22718		metacyc	CPD0-1147;	;formula	C15H14N3O2;	;reaxys	1823800
chebi:105297				N-[[[(2-methylphenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]benzamide		CC1=CC=CC=C1C(=O)NNC(=S)NC(=O)C2=CC=CC=C2	C16H15N3O2S	InChI=1S/C16H15N3O2S/c1-11-7-5-6-10-13(11)15(21)18-19-16(22)17-14(20)12-8-3-2-4-9-12/h2-10H,1H3,(H,18,21)(H2,17,19,20,22)	PRTMXUMLGYLWPX-UHFFFAOYSA-N	313.376		chebi:22723		lincs	LSM-16660;	;formula	C16H15N3O2S
chebi:119570				N-[[(4R,5S)-8-(2-cyclopropylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CC3)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	C21H30N2O6S2	InChI=1S/C21H30N2O6S2/c1-15-12-23(16(2)14-24)31(27,28)21-10-9-18(8-7-17-5-6-17)11-19(21)29-20(15)13-22(3)30(4,25)26/h9-11,15-17,20,24H,5-6,12-14H2,1-4H3/t15-,16-,20-/m1/s1	MCOJFHYNZBKTQP-JXXFODFXSA-N	470.606		chebi:35618		lincs	LSM-31017;	;formula	C21H30N2O6S2
chebi:20441				4-(methylamino)butyrate		4-(methylamino)butanoate	CNCCCC([O-])=O	4-(N-methylamino)butyric acid	116.13844	4-methylaminobutyrate	gamma-methylaminobutyrate	C5H10NO2	AOKCDAVWJLOAHG-UHFFFAOYSA-M	InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)/p-1		chebi:60870		cas	1119-48-8;	;um-bbd_compid	c0474;	;formula	C5H10NO2
chebi:52490				cobalt-precorrin-7		[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N+]1[Co--]14N5C(=CC6=[N+]1C(C[C@@]1(C)C(C)=C(CCC(O)=O)C(C3C)=[N+]41)=C(CCC(O)=O)[C@]6(C)CC(O)=O)[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C	924.87500	GPKQHTAVLDBECX-HDPLZVLRSA-M	C44H57CoN4O14	InChI=1S/C44H58N4O14.Co/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56;/h17,21,25-26,39H,8-16,18-20H2,1-7H3,(H8,45,47,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-1/t21?,25-,26+,39-,40-,41+,42+,43+,44+;/m1./s1	Cobalt-precorrin 7		chebi:33906		kegg	C16244;	;metacyc	CPD-9048;	;formula	C44H57CoN4O14;	;pmid	16936030	23042036
chebi:59070				2-cyanocinnamate		InChI=1S/C10H7NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)/p-1	HQVOPXGNHGTKOD-UHFFFAOYSA-M	3-(2-cyanophenyl)prop-2-enoate	172.16010	3-(2-cyanophenyl)acrylate	[H]C(=Cc1ccccc1C#N)C([O-])=O	C10H6NO2	2-cyanocinnamate anion		chebi:36091		formula	C10H6NO2
chebi:28948		chebi:5531	chebi:24428		gramine		C11H14N2	OCDGBSUVYYVKQZ-UHFFFAOYSA-N	174.243	CN(C)Cc1c[nH]c2ccccc12	gramine	InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3	Gramine				cas	87-52-5;	;lincs	LSM-6572;	;kegg	C08304;	;knapsack	C00001411;	;formula	C11H14N2
chebi:94247				N4-(4-fluorophenyl)-N2-methyl-5-nitropyrimidine-2,4,6-triamine		CNC1=NC(=C(C(=N1)NC2=CC=C(C=C2)F)[N+](=O)[O-])N	C11H11FN6O2	InChI=1S/C11H11FN6O2/c1-14-11-16-9(13)8(18(19)20)10(17-11)15-7-4-2-6(12)3-5-7/h2-5H,1H3,(H4,13,14,15,16,17)	278.243	BICVTMNTHCLMTK-UHFFFAOYSA-N				lincs	LSM-4870;	;formula	C11H11FN6O2
chebi:42630				propylbenzene		Phenylpropane	1-Propylbenzene	Isocumene	CCCc1ccccc1	n-Propylbenzene	1-Phenylpropane	ODLMAHJVESYWTB-UHFFFAOYSA-N	120.19160	propylbenzene	C9H12	InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3				cas	103-65-1;	;hmdb	HMDB59877;	;pmid	23423853	24636564;	;formula	C9H12;	;reaxys	1903006
chebi:112202				N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-thiophenecarboxamide		InChI=1S/C14H11N3O2S2/c1-19-10-5-2-4-9(8-10)13-16-17-14(21-13)15-12(18)11-6-3-7-20-11/h2-8H,1H3,(H,15,17,18)	317.389	OWXZRUFVULZXMD-UHFFFAOYSA-N	COC1=CC=CC(=C1)C2=NN=C(S2)NC(=O)C3=CC=CS3	C14H11N3O2S2				lincs	LSM-23614;	;formula	C14H11N3O2S2
chebi:108314				1-(3,4-dimethoxyphenyl)-3-(2-fluoro-5-methylphenyl)urea		C16H17FN2O3	NIJOWPVNHCINGX-UHFFFAOYSA-N	304.317	CC1=CC(=C(C=C1)F)NC(=O)NC2=CC(=C(C=C2)OC)OC	InChI=1S/C16H17FN2O3/c1-10-4-6-12(17)13(8-10)19-16(20)18-11-5-7-14(21-2)15(9-11)22-3/h4-9H,1-3H3,(H2,18,19,20)				lincs	LSM-19690;	;formula	C16H17FN2O3
chebi:96159				LSM-7538		InChI=1S/C30H34N4O4/c1-21-18-34(22(2)20-35)30(37)26-14-25(12-11-23-8-5-4-6-9-23)17-32-29(26)38-27(21)19-33(3)28(36)15-24-10-7-13-31-16-24/h4-14,16-17,21-22,27,35H,15,18-20H2,1-3H3/t21-,22+,27-/m0/s1	514.616	C30H34N4O4	FQANFRRZYSNNGV-XXAUWVGASA-N	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)CC3=CN=CC=C3)C=CC4=CC=CC=C4)[C@H](C)CO				lincs	LSM-7538;	;formula	C30H34N4O4
chebi:51678				4-methyl-2,3-dihydrofuran		4-methyl-2,3-dihydrofuran	CC1=COCC1	84.11640	C5H8O	3-methyl-4,5-dihydrofuran	2,3-dihydro-4-methylfuran	InChI=1S/C5H8O/c1-5-2-3-6-4-5/h4H,2-3H2,1H3	FWGYRFWKBWPRJD-UHFFFAOYSA-N				beilstein	1304621;	;hmdb	HMDB40584;	;formula	C5H8O;	;cas	34314-83-5;	;pmid	2315950;	;reaxys	1304621
chebi:49036				D-methionine (S)-S-oxide		165.21178	C[S@](=O)CC[C@@H](N)C(O)=O	QEFRNWWLZKMPFJ-KNODYTOMSA-N	(2R)-2-amino-4-[(S)-methylsulfinyl]butanoic acid	InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m1/s1	C5H11NO3S		chebi:49034		beilstein	5730682;	;formula	C5H11NO3S
chebi:52393				episterol ester		[H][C@@]12CC=C3C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@@H](C2)OC([*])=O	C29H45O2R	an episterol ester	425.66640	episterol esters		chebi:35915		formula	C29H45O2R
chebi:115644				1-[2-(hydroxymethyl)-1-benzimidazolyl]-3-(1-indolyl)-2-propanol		C1=CC=C2C(=C1)C=CN2CC(CN3C4=CC=CC=C4N=C3CO)O	InChI=1S/C19H19N3O2/c23-13-19-20-16-6-2-4-8-18(16)22(19)12-15(24)11-21-10-9-14-5-1-3-7-17(14)21/h1-10,15,23-24H,11-13H2	321.374	WTGSVBSOJQMRQK-UHFFFAOYSA-N	C19H19N3O2				lincs	LSM-27101;	;formula	C19H19N3O2
chebi:79001				(16R)-16-hydroxymargaric acid		InChI=1S/C17H34O3/c1-16(18)14-12-10-8-6-4-2-3-5-7-9-11-13-15-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)/t16-/m1/s1	(R)-16-hydroxyheptadecanoic acid	C[C@@H](O)CCCCCCCCCCCCCCC(O)=O	C17H34O3	ZZTJPRCYRMWKTD-MRXNPFEDSA-N	(R)-16-hydroxymargaric acid	(16R)-16-hydroxyheptadecanoic acid	286.45010		chebi:15904	chebi:78954		formula	C17H34O3
chebi:90419				2-(benzoylamino)-3-phenylpropanoic acid		InChI=1S/C16H15NO3/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18)(H,19,20)	C(C(CC1=CC=CC=C1)NC(=O)C=2C=CC=CC2)(=O)O	2-(benzoylamino)-3-phenylpropionic acid	C16H15NO3	2-(benzoylamino)-3-phenylpropanoic acid	NPKISZUVEBESJI-UHFFFAOYSA-N	269.296		chebi:51569	chebi:22702		formula	C16H15NO3
chebi:58580				tetrahydrofolyl-poly(glutamate) macromolecule		tetrahydrofolyl-(Glu)n	tetrahydrofolyl-poly(glutamate)	C14H15N6O3(C5H6NO3)n				formula	C14H15N6O3(C5H6NO3)n
chebi:103672				N-[[(4R,5R)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide		C27H36N2O6S2	ZNXYRHHWSDGXHP-YPCDYVTLSA-N	InChI=1S/C27H36N2O6S2/c1-19-9-12-24(13-10-19)36(31,32)28(4)17-26-20(2)16-29(21(3)18-30)37(33,34)27-14-11-23(15-25(27)35-26)22-7-5-6-8-22/h7,9-15,20-21,26,30H,5-6,8,16-18H2,1-4H3/t20-,21-,26+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@H](C)CO	548.718		chebi:35358		lincs	LSM-15016;	;formula	C27H36N2O6S2
chebi:58538				(R)-3-hydroxy-2-oxo-4-(phosphonatoooxy)butanoate		(3R)-3-hydroxy-2-oxo-4-(phosphonatoooxy)butanoate	InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-/m1/s1	O[C@H](COP([O-])([O-])=O)C(=O)C([O-])=O	(R)-3-hydroxy-2-oxo-4-phosphonooxybutanoate	211.04350	C4H4O8P	MZJFVXDTNBHTKZ-UWTATZPHSA-K		chebi:35179		formula	C4H4O8P
chebi:81068				Shikonin		288.29520	C16H16O5	CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O	InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1	NEZONWMXZKDMKF-SNVBAGLBSA-N		chebi:132157		cas	517-89-5;	;lincs	LSM-6309;	;kegg	C17412;	;formula	C16H16O5
chebi:109782				2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-5-(4-bromophenyl)-3-pyrazolamine		InChI=1S/C15H10BrN5O2S2/c16-10-6-4-9(5-7-10)12-8-14(17)21(18-12)25(22,23)13-3-1-2-11-15(13)20-24-19-11/h1-8H,17H2	C15H10BrN5O2S2	WSZWPRMGVHHVON-UHFFFAOYSA-N	436.308	C1=CC2=NSN=C2C(=C1)S(=O)(=O)N3C(=CC(=N3)C4=CC=C(C=C4)Br)N				lincs	LSM-21210;	;formula	C15H10BrN5O2S2
chebi:116609				N'-(5-chloro-2-oxo-3-indolyl)-2-thiophen-2-yl-4-quinolinecarbohydrazide		C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=CS3)C(=O)NNC4=C5C=C(C=CC5=NC4=O)Cl	InChI=1S/C22H13ClN4O2S/c23-12-7-8-17-15(10-12)20(22(29)25-17)26-27-21(28)14-11-18(19-6-3-9-30-19)24-16-5-2-1-4-13(14)16/h1-11H,(H,27,28)(H,25,26,29)	KAFBGGUYNPLBLS-UHFFFAOYSA-N	432.884	C22H13ClN4O2S				lincs	LSM-28064;	;formula	C22H13ClN4O2S
chebi:98195				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetic acid		C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)O	C22H21F3N2O6	RRHNJWQDAKAZMZ-BIJSTVTOSA-N	466.408	InChI=1S/C22H21F3N2O6/c23-22(24,25)11-1-3-12(4-2-11)26-21(31)27-13-5-6-17-15(7-13)16-8-14(9-19(29)30)32-18(10-28)20(16)33-17/h1-7,14,16,18,20,28H,8-10H2,(H,29,30)(H2,26,27,31)/t14-,16-,18+,20+/m1/s1				lincs	LSM-9574;	;formula	C22H21F3N2O6
chebi:51628				indolin-3-one		133.14730	1,2-dihydro-3H-indol-3-one	LIRDJALZRPAZOR-UHFFFAOYSA-N	C8H7NO	InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-4,9H,5H2	O=C1CNc2ccccc12		chebi:51625		beilstein	115298;	;formula	C8H7NO
chebi:105603				LSM-16966		UYXHZMSJRMCVFC-UHFFFAOYSA-O	C9H14N5O2	C1=NC2=C(N1)C(=[NH+]C=N2)NCCOCCO	InChI=1S/C9H13N5O2/c15-2-4-16-3-1-10-8-7-9(12-5-11-7)14-6-13-8/h5-6,15H,1-4H2,(H2,10,11,12,13,14)/p+1	224.240		chebi:35666		lincs	LSM-16966;	;formula	C9H14N5O2
chebi:77892				N-[omega-(9R,10R)-epoxy-13-keto-(11E)-octadecenoyloxy]sphing-4-enine		C37H65NO7R	N-acyl (9R,10R)-epoxy-13-oxo-(11E)-octadecenoate octadecasphin-4E-enine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)[*]OC(=O)CCCCCCC[C@H]1O[C@@H]1\\C=C\\C(=O)CCCCC		chebi:77836		formula	C37H65NO7R
chebi:84329				cholesteryl (9Z)-heptadecenoate		637.07300	17:1 Cholesteryl ester	CCCCCCC\\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C	CE(17:1)	(3beta)-cholest-5-en-3-yl (9Z)-heptadec-9-enoate	CE(17:1(9Z))	C44H76O2	RLMIGWIAENJHMP-RJRTUNKTSA-N	InChI=1S/C44H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-42(45)46-37-29-31-43(5)36(33-37)25-26-38-40-28-27-39(35(4)23-21-22-34(2)3)44(40,6)32-30-41(38)43/h13-14,25,34-35,37-41H,7-12,15-24,26-33H2,1-6H3/b14-13-/t35-,37+,38+,39-,40+,41+,43+,44-/m1/s1		chebi:17002		formula	C44H76O2;	;lipid_maps_instance	LMST01020023
chebi:3427				Carnosifloside VI		C[C@H](CC\\C=C(/C)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C	945.140	WWDDJYHDZQBKBW-POHRRBMFSA-N	C48H80O18	InChI=1S/C48H80O18/c1-22(20-61-42-40(59)38(57)35(54)29(65-42)21-62-43-39(58)36(55)33(52)27(18-49)63-43)9-8-10-23(2)24-15-16-46(5)30-13-11-25-26(48(30,7)31(51)17-47(24,46)6)12-14-32(45(25,3)4)66-44-41(60)37(56)34(53)28(19-50)64-44/h9,11,23-24,26-44,49-60H,8,10,12-21H2,1-7H3/b22-9+/t23-,24-,26-,27-,28-,29-,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44+,46+,47-,48+/m1/s1	Carnosifloside VI				cas	109985-95-7;	;kegg	C08792;	;knapsack	C00003681;	;formula	C48H80O18
chebi:3960		chebi:65695		cupressuflavone		C30H18O10	Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3c(O)cc(O)c4c3oc(cc4=O)-c3ccc(O)cc3)c2o1	LADPNODMUXOPRG-UHFFFAOYSA-N	538.45790	5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-4H,4'H-8,8'-bichromene-4,4'-dione	8,8''-Biapigenin	Cupressuflavone	4',4''',5,5'',7,7''-hexahydroxy-8-8''-biflavone	InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)23-11-21(37)25-17(33)9-19(35)27(29(25)39-23)28-20(36)10-18(34)26-22(38)12-24(40-30(26)28)14-3-7-16(32)8-4-14/h1-12,31-36H				kegg	C10034;	;formula	C30H18O10	538.45790;	;cas	3952-18-9;	;reaxys	1278120;	;knapsack	C00001034;	;pmid	19280159	12562084	12372862
chebi:70159				(+)-(S)-ar-turmerone		C[C@@H](CC(=O)C=C(C)C)c1ccc(C)cc1	(6S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one	216.31870	NAAJVHHFAXWBOK-ZDUSSCGKSA-N	C15H20O	InChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3/t13-/m0/s1		chebi:51689		cas	532-65-0;	;reaxys	3606512;	;formula	C15H20O;	;pmid	21189039
chebi:42654				formycin B		Laurusin	MTCJZZBQNCXKAP-KSYZLYKTSA-N	InChI=1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8-,9+/m1/s1	Ohyamycin	268.22624	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1n[nH]c2c1[nH]cnc2=O	C10H12N4O5	(1S)-1,4-anhydro-1-(7-oxo-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-D-ribitol	FORMYCIN B				cas	13877-76-4;	;beilstein	624230;	;pdbechem	FMB;	;formula	C10H12N4O5;	;drugbank	DB04198
chebi:82466				Ethyl selenac		[Se+4].CCN(CC)C([S-])=S.CCN(CC)C([S-])=S.CCN(CC)C([S-])=S.CCN(CC)C([S-])=S	InChI=1S/4C5H11NS2.Se/c4*1-3-6(4-2)5(7)8;/h4*3-4H2,1-2H3,(H,7,8);/q;;;;+4/p-4	HEDNUIZJWOTVPK-UHFFFAOYSA-J	672.04000	C20H40N4S8Se				cas	5456-28-0;	;kegg	C19421;	;formula	C20H40N4S8Se
chebi:119775				2-methyl-N-[1-(3-pyridinyl)ethylideneamino]-3-furancarboxamide		C13H13N3O2	XWVWSDQVXIXDPB-UHFFFAOYSA-N	InChI=1S/C13H13N3O2/c1-9(11-4-3-6-14-8-11)15-16-13(17)12-5-7-18-10(12)2/h3-8H,1-2H3,(H,16,17)	CC1=C(C=CO1)C(=O)NN=C(C)C2=CN=CC=C2	243.262		chebi:36055		lincs	LSM-31219;	;formula	C13H13N3O2
chebi:38764				phorate		CCOP(=S)(OCC)SCSCC	O,O-Diethyl S-ethylmercaptomethyl dithiophosphate	Thimet	O,O-Diethyl S-(ethylthio)methyl phosphorodithioate	InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3	BULVZWIRKLYCBC-UHFFFAOYSA-N	260.38044	O,O-diethyl S-[(ethylsulfanyl)methyl] dithiophosphate	O,O-diethyl S-[(ethylsulfanyl)methyl] phosphorodithioate	Phosphorodithioic acid, O,O-diethyl S-((ethylthio)methyl) ester	C7H17O2PS3				cas	298-02-2;	;beilstein	1708517;	;kegg	C18690;	;formula	C7H17O2PS3
chebi:17330		chebi:14566	chebi:6662		carboxyacetyl-[acyl-carrier protein]		Malonyl-[acyl-carrier protein]	OC(=O)CC(=O)S[*]	C3H3O3SR	119.11900		chebi:16018		kegg	C01209;	;formula	C3H3O3SR
chebi:67579				purginoside I		InChI=1S/C70H112O26/c1-9-12-14-15-17-21-29-35-48(73)91-64-63(96-66-54(79)52(77)51(76)46(38-71)88-66)59(94-68-61(90-49(74)37-36-44-30-25-23-26-31-44)55(80)57(41(6)84-68)92-65(82)39(4)11-3)43(8)86-70(64)93-58-42(7)85-69-62(56(58)81)89-47(72)34-28-22-19-16-18-20-27-33-45(32-24-13-10-2)87-67-60(95-69)53(78)50(75)40(5)83-67/h23,25-26,30-31,36-37,39-43,45-46,50-64,66-71,75-81H,9-22,24,27-29,32-35,38H2,1-8H3/b37-36+/t39-,40+,41-,42-,43-,45-,46+,50-,51+,52-,53-,54+,55+,56+,57-,58-,59-,60+,61+,62+,63+,64+,66-,67-,68-,69-,70-/m0/s1	C70H112O26	MFVVQPJPHUAJBA-KXXSYOAGSA-N	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O[C@]2([H])O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2OC(=O)\\C=C\\c2ccccc2)[C@H](C)O[C@@]([H])(O[C@H]2[C@H](C)O[C@@]3([H])O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]3[C@@H]2O)[C@@H]1OC(=O)CCCCCCCCC	1369.62270				pmid	21446661;	;formula	C70H112O26
chebi:112543				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-2-phenylacetamide		C24H35N5O4	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)CC3=CC=CC=C3)N=N2)[C@H](C)CO	GMDADKPJAYHJFG-NNMXDRDESA-N	457.567	InChI=1S/C24H35N5O4/c1-18-13-29(19(2)16-30)23(31)10-7-11-28-14-21(25-26-28)17-33-22(18)15-27(3)24(32)12-20-8-5-4-6-9-20/h4-6,8-9,14,18-19,22,30H,7,10-13,15-17H2,1-3H3/t18-,19+,22+/m0/s1		chebi:24995		lincs	LSM-23953;	;formula	C24H35N5O4
chebi:83096				(R)-S(6)-acetyldihydrolipoamide		C10H19NO2S2	CC(=O)S[C@@H](CCS)CCCCC(N)=O	(R)-S(6)-acetyldihydrolipoamide	249.39300	S-[(3R)-8-amino-8-oxo-1-sulfanyloctan-3-yl] ethanethioate	ARGXEXVCHMNAQU-SECBINFHSA-N	InChI=1S/C10H19NO2S2/c1-8(12)15-9(6-7-14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)/t9-/m1/s1		chebi:16807		formula	C10H19NO2S2
chebi:90182				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		FPGFXNNQANMIFZ-RHBOSFGMSA-N	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl-(1->6)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-alpha-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2(Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-6)Manalpha1-6(Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3)Manalpha1-4GlcNAcbeta1-4GlcNAc	Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-6(Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2)Manalpha1-6(Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3)Manalpha1-4GlcNAcbeta1-4GlcNAc	C118H196N8O86	[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]%11[C@H]([C@H]([C@@H]([C@H](O%11)CO)O)O)O[C@H]%12[C@@H]([C@H]([C@@H]([C@H](O%12)CO)O[C@H]%13[C@@H]([C@H]([C@H]([C@H](O%13)CO)O)O[C@H]%14[C@@H]([C@H]([C@@H]([C@H](O%14)CO)O[C@H]%15[C@@H]([C@H]([C@H]([C@H](O%15)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%16[C@@H]([C@H]([C@@H](O[C@@H]%16CO)O[C@H]%17[C@@H]([C@H](C(O[C@@H]%17CO)O)NC(C)=O)O)NC(C)=O)O	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-Man-(1->6)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-6(Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2)Mana1-6(Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-3)Mana1-4GlcNAcb1-4GlcNAc	3102.826	InChI=1S/C118H196N8O86/c1-26(142)119-51-68(159)88(41(16-134)182-102(51)179)199-104-53(121-28(3)144)70(161)95(46(21-139)191-104)206-116-87(178)99(210-118-101(79(170)62(153)37(12-130)189-118)212-109-58(126-33(8)149)75(166)94(48(23-141)196-109)205-115-86(177)98(66(157)40(15-133)188-115)209-107-56(124-31(6)147)73(164)92(45(20-138)194-107)202-112-83(174)78(169)61(152)36(11-129)185-112)67(158)50(197-116)25-181-117-100(211-108-57(125-32(7)148)74(165)93(47(22-140)195-108)204-114-85(176)97(65(156)39(14-132)187-114)208-106-55(123-30(5)146)72(163)91(44(19-137)193-106)201-111-82(173)77(168)60(151)35(10-128)184-111)80(171)63(154)49(198-117)24-180-103-52(120-27(2)143)69(160)89(42(17-135)190-103)203-113-84(175)96(64(155)38(13-131)186-113)207-105-54(122-29(4)145)71(162)90(43(18-136)192-105)200-110-81(172)76(167)59(150)34(9-127)183-110/h34-118,127-141,150-179H,9-25H2,1-8H3,(H,119,142)(H,120,143)(H,121,144)(H,122,145)(H,123,146)(H,124,147)(H,125,148)(H,126,149)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60+,61+,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,80+,81-,82-,83-,84-,85-,86-,87+,88-,89-,90-,91-,92-,93-,94-,95-,96+,97+,98+,99+,100+,101+,102?,103-,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116-,117+,118-/m1/s1				pmid	25568069;	;formula	C118H196N8O86
chebi:83577				2-carboxytetracosanoyl-CoA(5-)		2-carboxytetracosanoyl-CoA	InChI=1S/C46H82N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(44(58)59)45(60)76-28-27-48-35(54)25-26-49-42(57)39(56)46(2,3)30-69-75(66,67)72-74(64,65)68-29-34-38(71-73(61,62)63)37(55)43(70-34)53-32-52-36-40(47)50-31-51-41(36)53/h31-34,37-39,43,55-56H,4-30H2,1-3H3,(H,48,54)(H,49,57)(H,58,59)(H,64,65)(H,66,67)(H2,47,50,51)(H2,61,62,63)/p-5/t33?,34-,37-,38-,39+,43-/m1/s1	C46H77N7O19P3S	CCCCCCCCCCCCCCCCCCCCCCC(C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	HFDIRCRWBDBZGJ-YPMIVOHTSA-I	1157.12800		chebi:84128		formula	C46H77N7O19P3S
chebi:57730				2-hydroxy-4-nitrophenolate		C1(=CC=C(C=C1O)[N+]([O-])=O)[O-]	154.101	2-hydroxy-4-nitrophenolate	2-hydroxy-4-nitrobenzen-1-olate	4-nitrocatechol	XJNPNXSISMKQEX-UHFFFAOYSA-M	4-nitrocatechol-1-ate	C6H4NO4	InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H/p-1				reaxys	3949299;	;formula	C6H4NO4
chebi:67884				rel-(2R/S,4S,5S)-4-ethyl-5-methyl-2-(1-methylpropyl)-1,3-dioxolane		C10H20O2	CCC(C)C1O[C@@H](C)[C@H](CC)O1	ZMRVRZCZVOKDTI-ZNHWEVIXSA-N	InChI=1S/C10H20O2/c1-5-7(3)10-11-8(4)9(6-2)12-10/h7-10H,5-6H2,1-4H3/t7?,8-,9-,10?/m0/s1	172.26460				pmid	21486009;	;formula	C10H20O2
chebi:106771				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C23H39N3O6S	GOTBAIXNEHVFNA-QSNWEANLSA-N	InChI=1S/C23H39N3O6S/c1-16-14-26(17(2)15-27)23(28)20-12-19(25-33(5,29)30)9-10-21(20)32-18(3)8-6-7-11-31-22(16)13-24-4/h9-10,12,16-18,22,24-25,27H,6-8,11,13-15H2,1-5H3/t16-,17-,18+,22-/m1/s1	485.639	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-18126;	;formula	C23H39N3O6S
chebi:128841				N-[[(4R,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide		C24H34N2O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4CC4)[C@H](C)CO	462.604	XQHDQSGGBUREBX-DRSNIGMVSA-N	InChI=1S/C24H34N2O5S/c1-16-13-26(17(2)15-27)32(29,30)23-11-10-20(18-6-4-5-7-18)12-21(23)31-22(16)14-25(3)24(28)19-8-9-19/h6,10-12,16-17,19,22,27H,4-5,7-9,13-15H2,1-3H3/t16-,17-,22-/m1/s1		chebi:35618		lincs	LSM-40393;	;formula	C24H34N2O5S
chebi:69456				quercetin-3-O-beta-D-xylopyranoside		2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-xylopyranoside	O[C@@H]1CO[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O	PZZRDJXEMZMZFD-BWYUNELBSA-N	InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20+/m1/s1	434.35030	reynoutrin	C20H18O11				pmid	22888534	22085357	16161354	21875046	22953911	22077157;	;formula	C20H18O11;	;reaxys	1276426
chebi:95377				(2R,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)-2-azetidinecarbonitrile		C21H26N2O3S	FMUUBOBUXMLTIS-PWRODBHTSA-N	InChI=1S/C21H26N2O3S/c1-2-27(25,26)23-19(14-22)21(20(23)15-24)18-12-10-17(11-13-18)9-5-8-16-6-3-4-7-16/h10-13,16,19-21,24H,2-4,6-8,15H2,1H3/t19-,20+,21+/m0/s1	CCS(=O)(=O)N1[C@@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C#CCC3CCCC3)CO	386.510				lincs	LSM-6756;	;formula	C21H26N2O3S
chebi:130209				(1R,2aR,8bR)-1-(hydroxymethyl)-4-[(2-methoxyphenyl)-oxomethyl]-N-phenyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		CLVZMKYRVQCIMH-WPFOTENUSA-N	443.495	COC1=CC=CC=C1C(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)NC4=CC=CC=C4)CO)C5=CC=CC=C52	C26H25N3O4	InChI=1S/C26H25N3O4/c1-33-23-14-8-6-12-19(23)25(31)28-15-21-24(18-11-5-7-13-20(18)28)22(16-30)29(21)26(32)27-17-9-3-2-4-10-17/h2-14,21-22,24,30H,15-16H2,1H3,(H,27,32)/t21-,22-,24+/m0/s1				lincs	LSM-41758;	;formula	C26H25N3O4
chebi:89634				Melanin		O=C1C(=O)C2=C3C(NC=C3C=4C(=O)C(=O)C(C)=C5NC=C2C54)=C1C	XUMBMVFBXHLACL-UHFFFAOYSA-N	InChI=1S/C18H10N2O4/c1-5-13-9-7(3-19-13)12-10-8(11(9)17(23)15(5)21)4-20-14(10)6(2)16(22)18(12)24/h3-4,19-20H,1-2H3	318.284	C18H10N2O4		chebi:25179		cas	8049-97-6;	;formula	C18H10N2O4
chebi:91702				5-hydroxy-4-methoxy-5-(1-methylethenyl)-2-furanone		170.163	CC(=C)C1(C(=CC(=O)O1)OC)O	YCOFRPYSZKIPBQ-UHFFFAOYSA-N	C8H10O4	InChI=1S/C8H10O4/c1-5(2)8(10)6(11-3)4-7(9)12-8/h4,10H,1H2,2-3H3		chebi:50523		lincs	LSM-1552;	;formula	C8H10O4
chebi:59343				cefditoren		(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	KMIPKYQIOVAHOP-YLGJWRNMSA-N	InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13-,17-/m1/s1	[H][C@]12SCC(\\C=C/c3scnc3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O	7beta-(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,4-didehydrocepham-4-carboxylic acid	cefditoren	506.57800	C19H18N6O5S3		chebi:23066	chebi:33575		beilstein	8174297;	;kegg	D07639;	;formula	C19H18N6O5S3;	;patent	US4839650	EP475610;	;cas	104145-95-1;	;drugbank	DB01066
chebi:8502				6-propyl-2-thiouracil		InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)	2-Mercapto-6-propylpyrimid-4-one	Propylthiouracil	CCCc1cc(=O)[nH]c(=S)[nH]1	6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one	6-Propylthiouracil	C7H10N2OS	6-propyl-2-thiouracil	2-Mercapto-6-propyl-4-pyrimidone	2-Thio-6-propyl-1,3-pyrimidin-4-one	KNAHARQHSZJURB-UHFFFAOYSA-N	170.23200	propiltiouracilo	propylthiouracile	6-Propyl-2-thio-2,4(1H,3H)pyrimidinedione	2,3-dihydro-6-propyl-2-thioxo-4(1H)-pyrimidinone	propylthiouracil	4-propyl-2-thiouracil	2-Thio-4-oxo-6-propyl-1,3-pyrimidine	propylthiouracilum	6-Thio-4-propyluracil	6-propyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one	4-Propyl-2-thiouracil				wikipedia	Propylthiouracil;	;cas	51-52-5;	;lincs	LSM-5592;	;kegg	D00562	C07569;	;hmdb	HMDB14690;	;formula	C7H10N2OS;	;gmelin	1998546;	;beilstein	130039;	;drugbank	DB00550;	;pmid	6387489	16880639	11350963	19578601	16380675	12922945	18055877	18710353	20166204	19530273	11036881	12135875	17365943	17878268	11005705	14745920	17497002	14692727	16498810	21749382	11401533;	;reaxys	130039
chebi:94101				(3R,4S,6R,7R,8S,8aS)-8-[(1,3-benzothiazol-2-ylamino)-oxomethyl]-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]carboxylic acid 2-methoxyethyl ester		848.920	C48H40N4O9S	InChI=1S/C48H40N4O9S/c1-59-26-27-60-47(58)51-36-24-19-29(12-10-11-25-53)28-34(36)48(45(51)57)38(43(55)50-46-49-35-17-8-9-18-37(35)62-46)40-44(56)61-41(31-15-6-3-7-16-31)39(30-13-4-2-5-14-30)52(40)42(48)32-20-22-33(54)23-21-32/h2-9,13-24,28,38-42,53-54H,11,25-27H2,1H3,(H,49,50,55)/t38-,39-,40-,41+,42+,48-/m0/s1	UEOBAWISWUMQRS-ZIOZGJSESA-N	COCCOC(=O)N1C2=C(C=C(C=C2)C#CCCO)[C@]3(C1=O)[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC=C(C=C5)O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NC8=NC9=CC=CC=C9S8				lincs	LSM-4707;	;formula	C48H40N4O9S
chebi:132173				all-trans-7,8-dihydroretinol		InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,13,21H,7,10-12,14-15H2,1-5H3/b9-6+,16-8+,17-13+	C20H32O	7,8-dihydroretinol	C1(C)(C)C(CC\\C(=C\\C=C\\C(=C\\CO)\\C)\\C)=C(C)CCC1	(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6-trien-1-ol	XEMSPUZLYVPKPX-SHGBQBHBSA-N	288.468		chebi:15734		cas	115797-12-1;	;reaxys	22648242;	;formula	C20H32O;	;pmid	17253779
chebi:112316				1-(1-tert-butyl-5-tetrazolyl)-N-(2-furanylmethyl)-N-(phenylmethyl)-1-[4-(trifluoromethyl)phenyl]methanamine		CC(C)(C)N1C(=NN=N1)C(C2=CC=C(C=C2)C(F)(F)F)N(CC3=CC=CC=C3)CC4=CC=CO4	C25H26F3N5O	GJCKFQOJOGUGHY-UHFFFAOYSA-N	InChI=1S/C25H26F3N5O/c1-24(2,3)33-23(29-30-31-33)22(19-11-13-20(14-12-19)25(26,27)28)32(17-21-10-7-15-34-21)16-18-8-5-4-6-9-18/h4-15,22H,16-17H2,1-3H3	469.503				lincs	LSM-23728;	;formula	C25H26F3N5O
chebi:26381				p-menth-4(8)-en-3-one		4(8)-p-Menthen-3-one	5-Methyl-2-(1-methylethylidene)cyclohexanone	152.23344	1-Isopropylidene-4-methyl-2-cyclohexanone	(+-)-Pulegone	p-menth-4(8)-en-3-one	5-methyl-2-(propan-2-ylidene)cyclohexan-1-one	C10H16O	CC1CCC(C(=O)C1)=C(C)C	Pulegone	5-Methyl-2-isopropylidenecyclohexanone	1-Methyl-4-isopropylidene-3-cyclohexanone	NZGWDASTMWDZIW-UHFFFAOYSA-N	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3		chebi:51689		cas	15932-80-6;	;pmid	24506214;	;formula	C10H16O
chebi:76373				(R)-3-hydroxyicosanoyl-CoA(4-)		(R)-3-hydroxyicosanoyl-coenzyme A(4-)	InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/t29-,30-,34-,35-,36+,40-/m1/s1	1074.01700	CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(3R)-hydroxyeicosanoyl-CoA	C41H70N7O18P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxyicosanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(R)-3-hydroxyeicosanoyl-coenzyme A(4-)	(R)-3-OH-C20:0-CoA(4-)	(R)-3-hydroxyeicosanoyl-CoA	KNSVYMFEJLUJST-AFMYZWIISA-J		chebi:84948	chebi:57319	chebi:65102		formula	C41H70N7O18P3S
chebi:27232				uridine 5'-phosphate		uridine 5'-phosphates		chebi:27237		formula	
chebi:71302				MoO2-molybdopterin cofactor(2-)		Mo-molybdopterin	[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](=O)(=O)S1)[C@@H](COP([O-])([O-])=O)O2	MoCo (dioxyo)	molybdenum cofactor	{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(4-) phosphate}(dioxo)molybdate(2-)	MoO2(OH)Dtpp-mP	molybdenum cofactor (dioxyo)	C10H10MoN5O8PS2	InChI=1S/C10H14N5O6PS2.Mo.2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;+2;;/p-4/t2-,3+,9-;;;/m1.../s1	519.26000	HDAJUGGARUFROU-JSUDGWJLSA-J				metacyc	CPD-8123;	;formula	C10H10MoN5O8PS2
chebi:100538				LSM-11912		InChI=1S/C30H36F3N3O4/c1-19-15-36(20(2)17-37)29(39)28-27(23-11-7-8-12-24(23)35(28)4)22-10-6-5-9-21(22)18-40-25(19)16-34(3)26(38)13-14-30(31,32)33/h5-12,19-20,25,37H,13-18H2,1-4H3/t19-,20+,25-/m1/s1	559.621	RDYUFLZMPZQAJV-OHUGHZGNSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)CCC(F)(F)F)C4=CC=CC=C4N2C)[C@@H](C)CO	C30H36F3N3O4		chebi:46867		lincs	LSM-11912;	;formula	C30H36F3N3O4
chebi:104989				N,N-dimethylcarbamodithioic acid (1-acetamido-2,2,2-trichloroethyl) ester		CC(=O)NC(C(Cl)(Cl)Cl)SC(=S)N(C)C	DFTATZQBDBNHLQ-UHFFFAOYSA-N	InChI=1S/C7H11Cl3N2OS2/c1-4(13)11-5(7(8,9)10)15-6(14)12(2)3/h5H,1-3H3,(H,11,13)	C7H11Cl3N2OS2	309.666				lincs	LSM-16352;	;formula	C7H11Cl3N2OS2
chebi:38481				alkaloid ester		alkaloid esters		chebi:33308		formula	
chebi:120736				benzoic acid [2-methoxy-5-[[[(3-nitrophenyl)-oxomethyl]hydrazinylidene]methyl]phenyl] ester		C22H17N3O6	LOPVZRLCZIXWIQ-UHFFFAOYSA-N	419.388	COC1=C(C=C(C=C1)C=NNC(=O)C2=CC(=CC=C2)[N+](=O)[O-])OC(=O)C3=CC=CC=C3	InChI=1S/C22H17N3O6/c1-30-19-11-10-15(12-20(19)31-22(27)16-6-3-2-4-7-16)14-23-24-21(26)17-8-5-9-18(13-17)25(28)29/h2-14H,1H3,(H,24,26)				lincs	LSM-32178;	;formula	C22H17N3O6
chebi:62365				Ac-Cha-Arg-Ala-Met-Cys(Acm)-Ser-Leu-NH2		N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl-L-alanyl-L-methionyl-S-(acetamidomethyl)-L-cysteinyl-L-seryl-L-leucinamide	KHCSMHYTMQUQCE-HVEPFCGMSA-N	C40H72N12O10S2	945.20400	CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O	InChI=1S/C40H72N12O10S2/c1-22(2)17-29(33(41)56)50-38(61)31(19-53)51-39(62)32(20-64-21-45-24(4)54)52-36(59)28(14-16-63-6)48-34(57)23(3)46-35(58)27(13-10-15-44-40(42)43)49-37(60)30(47-25(5)55)18-26-11-8-7-9-12-26/h22-23,26-32,53H,7-21H2,1-6H3,(H2,41,56)(H,45,54)(H,46,58)(H,47,55)(H,48,57)(H,49,60)(H,50,61)(H,51,62)(H,52,59)(H4,42,43,44)/t23-,27-,28-,29-,30-,31-,32-/m0/s1	Ac(Cha)ArgAlaMetCys(Acm)SerLeuNH2	Ac-(Cha)RAM(CAcm)SL-NH2		chebi:25676		pmid	10841792;	;formula	C40H72N12O10S2
chebi:37661				glucopyranose		glucopyranose	C6H12O6		chebi:17234		formula	C6H12O6
chebi:94856				1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	582.775	SIHQACFNVCTPOW-GURVGDRESA-N	C33H50N4O5	InChI=1S/C33H50N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h7-9,13-16,18,23-26,31,38H,10-12,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25+,26-,31+/m0/s1		chebi:24995		lincs	LSM-6075;	;formula	C33H50N4O5
chebi:115589				4-[(3-bromophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione		C15H11BrN4S	C1=CC=C(C=C1)C2=NNC(=S)N2N=CC3=CC(=CC=C3)Br	GESPWZBVNAYMDX-UHFFFAOYSA-N	359.245	InChI=1S/C15H11BrN4S/c16-13-8-4-5-11(9-13)10-17-20-14(18-19-15(20)21)12-6-2-1-3-7-12/h1-10H,(H,19,21)				lincs	LSM-27046;	;formula	C15H11BrN4S
chebi:81700				(S)-Chiral alcohol		InChI=1S/C16H16O6/c1-8(17)14-10(6-11(18)7-13(20)21)5-9-3-2-4-12(19)15(9)16(14)22/h2-4,11,18-19H,5-7H2,1H3,(H,20,21)/t11-/m0/s1	CC(=O)C1=C(C[C@H](O)CC(O)=O)Cc2cccc(O)c2C1=O	304.29460	XORAIIJQEIRUFP-NSHDSACASA-N	C16H16O6				kegg	C18354;	;formula	C16H16O6
chebi:2673				amobarbital		Amobarbital	barbamil	226.27230	C11H18N2O3	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	amytal	VIROVYVQCGLCII-UHFFFAOYSA-N	5-ethyl-5-(3-methylbutyl)barbituric acid	5-ethyl-5-(3-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione	barbamyl	5-ethyl-5-(3-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione	5-ethyl-5-isopentylbarbituric acid	amylobarbitone	InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)	5-ethyl-5-isoamylbarbituric acid				wikipedia	Amobarbital;	;beilstein	211172;	;kegg	D00555	C07536;	;hmdb	HMDB15440;	;formula	C11H18N2O3;	;gmelin	281708;	;patent	US3507960;	;cas	57-43-2;	;drugbank	DB01351;	;reaxys	211172;	;metacyc	CPD-5742
chebi:34866				N-Benzylphthalimide		N-Benzylphthalimide	O=C1N(Cc2ccccc2)C(=O)c2ccccc12	C15H11NO2	InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)15(18)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2	WITXFYCLPDFRNM-UHFFFAOYSA-N	2-Benzylisoindole-1,3-dione	237.254				cas	2142-01-0;	;kegg	C14263;	;formula	C15H11NO2
chebi:112599				3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		InChI=1S/C25H36N6O6/c1-17-13-30(18(2)15-32)24(33)5-4-8-31-20(12-26-28-31)16-37-23(17)14-29(3)25(34)27-19-6-7-21-22(11-19)36-10-9-35-21/h6-7,11-12,17-18,23,32H,4-5,8-10,13-16H2,1-3H3,(H,27,34)/t17-,18+,23+/m0/s1	C25H36N6O6	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@H](C)CO	516.591	NYFKVVDOCVTYTM-YZZKKUAISA-N		chebi:24995		lincs	LSM-24009;	;formula	C25H36N6O6
chebi:106299				N-[[(2R,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		C26H33N3O6S	JYGQURHRKDJHQY-YYDVJCTNSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)(C)O)O[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO	515.624	InChI=1S/C26H33N3O6S/c1-18-15-29(19(2)17-30)25(31)22-13-20(11-12-26(3,4)32)14-27-24(22)35-23(18)16-28(5)36(33,34)21-9-7-6-8-10-21/h6-10,13-14,18-19,23,30,32H,15-17H2,1-5H3/t18-,19+,23-/m0/s1		chebi:35358		lincs	LSM-17660;	;formula	C26H33N3O6S
chebi:3715				Cinnavalininate		FSBKJYLVDRVPTK-UHFFFAOYSA-N	300.224	C14H8N2O6	Nc1c(C(O)=O)c2nc3c(cccc3oc2cc1=O)C(O)=O	Cinnavalininate	InChI=1S/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21)				kegg	C05640;	;formula	C14H8N2O6
chebi:3078				betamethasone sodium phosphate		disodium 9-fluoro-11beta,17-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-21-yl phosphate	PLCQGRYPOISRTQ-LWCNAHDDSA-L	Betamethasone 21-disodium phosphate	Betamethazone disodium phosphate	C22H28FNa2O8P	InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15-,16-,17-,19-,20-,21-,22-;;/m0../s1	9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-(disodium phosphate)	[Na+].[Na+].[H][C@@]12C[C@H](C)[C@](O)(C(=O)COP([O-])([O-])=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	516.40460	C22H28FO8P.2Na				cas	151-73-5;	;drugbank	DB00443;	;kegg	D00972;	;formula	C22H28FNa2O8P	C22H28FO8P.2Na
chebi:116394				LSM-27848		AOLQXGYCKFKIPQ-UHFFFAOYSA-O	InChI=1S/C6H4BrN3S/c7-3-1-4-5(8-2-3)10-6(11)9-4/h1-2H,(H2,8,9,10,11)/p+1	C6H5BrN3S	231.094	C1=C2C(=[NH+]C=C1Br)NC(=S)N2				lincs	LSM-27848;	;formula	C6H5BrN3S
chebi:105690				4-oxo-3-[(1-oxo-2,2-diphenylethyl)amino]-2-sulfanylidene-1H-quinazoline-7-carboxylic acid methyl ester		445.492	C24H19N3O4S	ISNPTKGGYIMYOT-UHFFFAOYSA-N	COC(=O)C1=CC2=C(C=C1)C(=O)N(C(=S)N2)NC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4	InChI=1S/C24H19N3O4S/c1-31-23(30)17-12-13-18-19(14-17)25-24(32)27(22(18)29)26-21(28)20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14,20H,1H3,(H,25,32)(H,26,28)				lincs	LSM-17052;	;formula	C24H19N3O4S
chebi:15741		chebi:26807	chebi:22943	chebi:45639	chebi:9304		succinic acid		C4H6O4	Ethylenesuccinic acid	Dihydrofumaric acid	succinic acid	Butandisaeure	amber acid	118.08800	spirit of amber	asuccin	HOOC-CH2-CH2-COOH	Butanedionic acid	InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)	butanedioic acid	SUCCINIC ACID	OC(=O)CCC(O)=O	acidum succinicum	E363	acide succinique	1,2-ethanedicarboxylic acid	KDYFGRWQOYBRFD-UHFFFAOYSA-N	acide butanedioique	Succinic acid	Bernsteinsaeure		chebi:28383	chebi:66873		wikipedia	Succinic_acid;	;pdbechem	SIN;	;kegg	C00042;	;formula	C4H6O4;	;lipid_maps_instance	LMFA01170043;	;beilstein	1754069;	;metacyc	SUC;	;ecmdb	ECMDB00254;	;pmid	17439666;	;cas	110-15-6;	;hmdb	HMDB00254;	;knapsack	C00001205;	;gmelin	2785;	;drugbank	DB00139;	;ymdb	YMDB00338;	;reaxys	1754069
chebi:33725				tetra-mu3-sulfido-tetrairon(0)		tetra-mu3-sulfido-tetrairon(II)	[Fe4S4](0)	InChI=1S/4Fe.4S	[Fe4(mu3-S)4]	Fe4S4	4Fe-4S cluster	tetra-mu3-sulfido-tetrairon	[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe]41	351.64400	LJBDFODJNLIPKO-UHFFFAOYSA-N		chebi:49883		gmelin	1042759;	;formula	Fe4S4
chebi:126646				N-[(3R,9S,10S)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		627.856	InChI=1S/C36H57N3O6/c1-25-22-39(26(2)24-40)36(43)31-21-30(37-34(41)28-14-7-5-8-15-28)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-38(4)35(42)29-16-9-6-10-17-29/h18-19,21,25-29,33,40H,5-17,20,22-24H2,1-4H3,(H,37,41)/t25-,26+,27+,33+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4	C36H57N3O6	JGBMYHHCYDJRFV-ZJXZHUIYSA-N		chebi:24995		lincs	LSM-38209;	;formula	C36H57N3O6
chebi:101767				(3S)-2-[(S)-tert-butylsulfinyl]-N-cyclohexyl-4-[3-[3-[dimethylamino(oxo)methyl]phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		YEVZUBCSLLXCKN-PDWOKFFSSA-N	616.816	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)C(=O)N(C)C)C(=O)NC5CCCCC5	C35H44N4O4S	InChI=1S/C35H44N4O4S/c1-35(2,3)44(43)39-22-27-21-29(33(41)36-28-15-7-6-8-16-28)37-32(31(27)30(39)17-18-40)25-13-9-11-23(19-25)24-12-10-14-26(20-24)34(42)38(4)5/h9-14,19-21,28,30,40H,6-8,15-18,22H2,1-5H3,(H,36,41)/t30-,44-/m0/s1				lincs	LSM-13129;	;formula	C35H44N4O4S
chebi:90440				N-(alpha-L-glutamyl)-2-naphthylamine		Glutamic acid beta-naphthylamide	C(=O)([C@@H](N)CCC(O)=O)NC=1C=CC2=C(C1)C=CC=C2	L-glutamic acid 2-naphthylamide	N-naphthalen-2-yl-L-alpha-glutamine	C15H16N2O3	L-glutamic acid beta-naphthylamide	KRHKZHQADOKBFO-ZDUSSCGKSA-N	InChI=1S/C15H16N2O3/c16-13(7-8-14(18)19)15(20)17-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8,16H2,(H,17,20)(H,18,19)/t13-/m0/s1	(4S)-4-amino-5-[(naphthalen-2-yl)amino]-5-oxopentanoic acid	272.300		chebi:22475	chebi:88330		cas	635-86-9;	;reaxys	7117397;	;formula	C15H16N2O3
chebi:88850				3,5-Dimethylcyclohexanol		InChI=1S/C8H16O/c1-6-3-7(2)5-8(9)4-6/h6-9H,3-5H2,1-2H3	CC1CC(C)CC(C1)O	128.212	WIYNOPYNRFPWNB-UHFFFAOYSA-N	C8H16O	3,5-dimethylcyclohexan-1-ol		chebi:23480		hmdb	HMDB61913;	;pmid	24421258;	;formula	C8H16O
chebi:87762				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc		Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-6GalNAcalpha	C33H55N3O24	SAPNNLLEKMEPSU-HFGBAGJBSA-N	Neu5Aca2-3Galb1-4GlcNAcb1-6GalNAca	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-alpha-D-GalNAc	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-N-acetyl-alpha-D-galactosamine	InChI=1S/C33H55N3O24/c1-9(40)34-17-12(43)4-33(32(52)53,59-27(17)20(45)13(44)5-37)60-28-22(47)14(6-38)56-31(25(28)50)58-26-15(7-39)57-30(19(24(26)49)36-11(3)42)54-8-16-21(46)23(48)18(29(51)55-16)35-10(2)41/h12-31,37-39,43-51H,4-8H2,1-3H3,(H,34,40)(H,35,41)(H,36,42)(H,52,53)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26+,27+,28-,29-,30+,31-,33-/m0/s1	877.797	O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O)NC(C)=O)C[C@H]4O[C@@H]([C@@H]([C@H]([C@H]4O)O)NC(C)=O)O	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-alpha-D-galactopyranose				pmid	25568069;	;formula	C33H55N3O24
chebi:86157				cadmium sulfate hydrate		Cadmium sulfate hydrate (3:8)	Cadmium sulphate octahydrate	769.54300	cadmium sulfate--water (3/8)	Cadmium sulfate (1:1) hydrate (3:8)	Cadmium sulfate octahydrate	O.O.O.O.O.O.O.O.[Cd++].[Cd++].[Cd++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O	InChI=1S/3Cd.3H2O4S.8H2O/c;;;3*1-5(2,3)4;;;;;;;;/h;;;3*(H2,1,2,3,4);8*1H2/q3*+2;;;;;;;;;;;/p-6	AGHQMAQBLOTWPQ-UHFFFAOYSA-H	CdSO4.8/3H2O	Cd3H16O20S3				cas	7790-84-3;	;wikipedia	Cadmium_sulfate;	;reaxys	16542202;	;formula	Cd3H16O20S3
chebi:129340				(1S,2aS,8bS)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[oxo(3-pyridinyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		C1[C@@H]2[C@@H]([C@H](N2C(=O)C3=CN=CC=C3)CO)C4=CC=CC=C4N1C(=O)NC5=CC=C(C=C5)F	InChI=1S/C24H21FN4O3/c25-16-7-9-17(10-8-16)27-24(32)28-13-20-22(18-5-1-2-6-19(18)28)21(14-30)29(20)23(31)15-4-3-11-26-12-15/h1-12,20-22,30H,13-14H2,(H,27,32)/t20-,21-,22+/m1/s1	432.448	C24H21FN4O3	MQVNAEKMMMLYGK-VSKRKVRLSA-N				lincs	LSM-40891;	;formula	C24H21FN4O3
chebi:89975				PC(P-16:0/20:1(11Z))		Phosphatidylcholine(36:1)	GPCho(16:0/20:1w9)	WXILBCFZIXHZIG-KOUVQCMKSA-N	Lecithin	(2-{[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(11Z)-icos-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	772.132	C44H86NO7P	Phosphatidylcholine(16:0/20:1)	1-(1-Enyl-palmitoyl)-2-eicosenoyl-sn-glycero-3-phosphocholine	PC(16:0/20:1)	PC(36:1)	Phosphatidylcholine(16:0/20:1w9)	PC(16:0/20:1w9)	C([C@](CO/C=C\\CCCCCCCCCCCCCC)([H])OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,36,39,43H,6-19,21,23-35,37-38,40-42H2,1-5H3/b22-20-,39-36-/t43-/m1/s1	GPCho(16:0/20:1)	PC(16:0/20:1n9)	Phosphatidylcholine(16:0/20:1n9)	GPCho(16:0/20:1n9)	GPCho(36:1)	PC aa C36:1		chebi:36313		hmdb	HMDB11216;	;pmid	24023812;	;formula	C44H86NO7P
chebi:34485				8(R)-HPODE		(8R)-8-hydroperoxylinoleic acid	InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/b7-6-,14-11-/t17-/m0/s1	C18H32O4	8(R)-HPODE	(9Z,12Z)-(8R)-8-Hydroperoxyoctadeca-9,12-dienoic acid	(8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoic acid	RGJSGXNKRWWCOQ-QMEIEYGNSA-N	CCCCC\\C=C/C\\C=C/[C@@H](CCCCCCC(O)=O)OO	312.44430		chebi:36329	chebi:36326		kegg	C14831;	;pmid	8662736	19286665;	;formula	C18H32O4;	;lipid_maps_instance	LMFA01040066
chebi:46515				9-beta-D-xylofuranosyladenine		Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	9-(beta-D-xylofuranosyl)-9H-purin-6-amine	OIRDTQYFTABQOQ-GAWUUDPSSA-N	adenine xyloside	C10H13N5O4	xylosyladenine	InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6+,7-,10-/m1/s1	267.24130		chebi:26394		cas	524-69-6;	;pdbechem	XYA;	;pmid	728171	6270533	312136	307384	5934802	6161693	4284736;	;formula	C10H13N5O4;	;reaxys	93030
chebi:67689				(-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-15-acetoxy-5,6-epoxylathyr-12-en-3-ol-14-one		C[C@H]1C[C@@]2(OC(C)=O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\\C=C(C)\\C2=O)C3(C)C)[C@H]1O	(1aR,1bR,2S,3S,4aR,6E,7aR,8aS,10aR)-2-hydroxy-3,6,8,8,10a-pentamethyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-4aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-4a-yl acetate	WOQBUFGEWLXSNN-YCYMDWBLSA-N	376.48650	InChI=1S/C22H32O5/c1-11-9-15-14(20(15,4)5)7-8-21(6)19(27-21)16-17(24)12(2)10-22(16,18(11)25)26-13(3)23/h9,12,14-17,19,24H,7-8,10H2,1-6H3/b11-9+/t12-,14-,15+,16+,17-,19+,21+,22+/m0/s1	C22H32O5		chebi:32955	chebi:47622		reaxys	21556519;	;formula	C22H32O5;	;pmid	21534583
chebi:31731				isopropyl unoprostone		Isopropyl unoprostone	CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(=O)OC(C)C	UF 021	XXUPXHKCPIKWLR-JHUOEJJVSA-N	424.61386	unoprostone isopropyl ester	Rescula	propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate	InChI=1S/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3/b11-8-/t21-,22-,23+,24-/m1/s1	C25H44O5	isopropyl (5Z,9alpha,11alpha)-9,11-dihydroxy-15-oxo-20a,20b-dihomoprost-5-en-1-oate		chebi:33308	chebi:36066	chebi:17087		cas	120373-24-2;	;kegg	D01452;	;reaxys	13432477;	;formula	C25H44O5
chebi:119209				LSM-30658		InChI=1S/C30H36N2O5S/c1-21-13-15-25(16-14-21)38(35,36)31(4)18-29-22(2)17-32(23(3)19-33)30(34)28-12-8-7-11-27(28)26-10-6-5-9-24(26)20-37-29/h5-16,22-23,29,33H,17-20H2,1-4H3/t22-,23-,29+/m1/s1	536.684	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@H](C)CO	LHOOKUAZFMTYME-SGQNLQFHSA-N	C30H36N2O5S		chebi:35358		lincs	LSM-30658;	;formula	C30H36N2O5S
chebi:124281				4,4,4-trifluoro-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		PALRSHXOGLADEF-PMAPCBKXSA-N	InChI=1S/C26H33F3N4O4/c1-17-13-33(18(2)16-34)25(36)21-12-20(31-24(35)6-9-26(27,28)29)4-5-22(21)37-23(17)15-32(3)14-19-7-10-30-11-8-19/h4-5,7-8,10-12,17-18,23,34H,6,9,13-16H2,1-3H3,(H,31,35)/t17-,18-,23-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	522.561	C26H33F3N4O4				lincs	LSM-35723;	;formula	C26H33F3N4O4
chebi:120790				2-methyl-4-[2-oxo-2-(2-phenylethylamino)ethyl]-5-thieno[3,2-b]pyrrolecarboxylic acid ethyl ester		LHIUGLBENAPLCU-UHFFFAOYSA-N	370.467	InChI=1S/C20H22N2O3S/c1-3-25-20(24)17-12-18-16(11-14(2)26-18)22(17)13-19(23)21-10-9-15-7-5-4-6-8-15/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,21,23)	CCOC(=O)C1=CC2=C(N1CC(=O)NCCC3=CC=CC=C3)C=C(S2)C	C20H22N2O3S				lincs	LSM-32232;	;formula	C20H22N2O3S
chebi:130451				1-[(1S)-1'-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-(dimethylamino)ethanone		CN(C)CC(=O)N1CC2(CN(C2)CC3CC3)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC	OKMCXWQATARRSS-LJQANCHMSA-N	C23H32N4O3	412.526	InChI=1S/C23H32N4O3/c1-25(2)10-20(29)27-14-23(12-26(13-23)9-15-4-5-15)21-17-7-6-16(30-3)8-18(17)24-22(21)19(27)11-28/h6-8,15,19,24,28H,4-5,9-14H2,1-3H3/t19-/m1/s1				lincs	LSM-42000;	;formula	C23H32N4O3
chebi:124314				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C31H43N5O7	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	597.704	GZTCRZUPEZJWSX-TYPXCFOJSA-N	InChI=1S/C31H43N5O7/c1-21-18-36(22(2)20-37)30(39)26-17-24(32-29(38)11-12-35-13-15-42-16-14-35)7-10-27(26)43-28(21)19-34(3)31(40)33-23-5-8-25(41-4)9-6-23/h5-10,17,21-22,28,37H,11-16,18-20H2,1-4H3,(H,32,38)(H,33,40)/t21-,22+,28-/m0/s1				lincs	LSM-35756;	;formula	C31H43N5O7
chebi:58080				N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine zwitterion		InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1	YTTRPBWEMMPYSW-HRRFRDKFSA-N	C12H21N3O8	N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH3+])C([O-])=O	335.31040	2-acetamido-N-[(3S)-3-azaniumyl-3-carboxylatopropanoyl]-2-deoxy-beta-D-glucopyranosylamine				formula	C12H21N3O8
chebi:97382				(2R,3R,3aS,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(hydroxymethyl)-6-oxo-7-pyrimidin-5-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C26H27N5O5/c1-2-29-25(33)24-19(12-32)18-11-30-20(5-4-17(26(30)34)16-8-27-13-28-9-16)23(18)31(24)10-15-3-6-21-22(7-15)36-14-35-21/h3-9,13,18-19,23-24,32H,2,10-12,14H2,1H3,(H,29,33)/t18-,19-,23+,24-/m1/s1	C26H27N5O5	489.524	ARVCVDNKKYJMNG-PBIIQAGSSA-N	CCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CN=CN=C4)[C@H]2N1CC5=CC6=C(C=C5)OCO6)CO		chebi:22475		lincs	LSM-8761;	;formula	C26H27N5O5
chebi:117589				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-methylsulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(phenylmethyl)acetamide		412.502	InChI=1S/C19H28N2O6S/c1-28(24,25)21-11-15(22)12-26-13-18-17(21)8-7-16(27-18)9-19(23)20-10-14-5-3-2-4-6-14/h2-6,15-18,22H,7-13H2,1H3,(H,20,23)/t15-,16+,17+,18-/m1/s1	CS(=O)(=O)N1C[C@H](COC[C@@H]2[C@@H]1CC[C@H](O2)CC(=O)NCC3=CC=CC=C3)O	C19H28N2O6S	CRYMYAPOZVNFQJ-VSZNYVQBSA-N				lincs	LSM-29038;	;formula	C19H28N2O6S
chebi:115097				9-(4-methoxyphenyl)-3,3,6,6-tetramethyl-10-[2-(4-morpholinyl)ethyl]-4,5,7,9-tetrahydro-2H-acridine-1,8-dione		InChI=1S/C30H40N2O4/c1-29(2)16-22-27(24(33)18-29)26(20-6-8-21(35-5)9-7-20)28-23(17-30(3,4)19-25(28)34)32(22)11-10-31-12-14-36-15-13-31/h6-9,26H,10-19H2,1-5H3	492.651	QSDLLOZCZGCZKG-UHFFFAOYSA-N	C30H40N2O4	CC1(CC2=C(C(C3=C(N2CCN4CCOCC4)CC(CC3=O)(C)C)C5=CC=C(C=C5)OC)C(=O)C1)C				lincs	LSM-26558;	;formula	C30H40N2O4
chebi:125844				1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-[2-(3-pyridinyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone		ZFWVHLMUMICASE-DUXKGJEZSA-N	InChI=1S/C21H21N3O2/c1-14(26)24-10-8-17-20(13-25)23-19-7-6-15(11-18(19)21(17)24)4-5-16-3-2-9-22-12-16/h2-3,6-7,9,11-12,17,20-21,23,25H,8,10,13H2,1H3/t17-,20-,21-/m1/s1	347.411	C21H21N3O2	CC(=O)N1CC[C@H]2[C@@H]1C3=C(C=CC(=C3)C#CC4=CN=CC=C4)N[C@@H]2CO				lincs	LSM-37411;	;formula	C21H21N3O2
chebi:23994				ethyl methanesulfonate		PLUBXMRUUVWRLT-UHFFFAOYSA-N	methylsulfonic acid ethyl ester	ethyl mesylate	ethyl methanesulphonate	EMS	124.15900	InChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3	C3H8O3S	CCOS(C)(=O)=O	methylsulfonic acid, ethyl ester		chebi:25223		wikipedia	Ethyl_methanesulfonate;	;kegg	C19239;	;formula	C3H8O3S;	;cas	62-50-0;	;pmid	16039156	24531730	24475756	24524729	20102787	24728647	6936603	7285888	19797863;	;reaxys	773969
chebi:76335				3-oxooctanedioyl-CoA(5-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCC([O-])=O	3-oxooctanedioyl-coenzyme A(5-)	3-ketooctanedioyl-CoA(5-)	3-ketooctanedioyl-coenzyme A(5-)	3-oxooctanedioyl-CoA	InChI=1S/C29H46N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h14-15,17,22-24,28,42-43H,3-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-5/t17-,22-,23-,24+,28-/m1/s1	932.65700	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[7-carboxylato-3-oxoheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	YBYNWPGFFKQFTA-NOQDIWQESA-I	C29H41N7O20P3S				formula	C29H41N7O20P3S
chebi:85242				1-octanoyl-sn-glycerol		MG(8:0/0:0/0:0)	C11H22O4	(2S)-2,3-dihydroxypropyl octanoate	(2S)-1-O-octanoylglycerol	CCCCCCCC(=O)OC[C@@H](O)CO	InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3/t10-/m0/s1	GHBFNMLVSPCDGN-JTQLQIEISA-N	218.29000		chebi:64683	chebi:85241		reaxys	6386436;	;formula	C11H22O4
chebi:93098				N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide		InChI=1S/C24H26N2O6/c1-3-4-5-10-30-22-19(29-2)9-7-16-12-17(24(28)26-21(16)22)23(27)25-13-15-6-8-18-20(11-15)32-14-31-18/h6-9,11-12H,3-5,10,13-14H2,1-2H3,(H,25,27)(H,26,28)	CCCCCOC1=C(C=CC2=C1NC(=O)C(=C2)C(=O)NCC3=CC4=C(C=C3)OCO4)OC	GRAJFFFXJYFVOC-UHFFFAOYSA-N	C24H26N2O6	438.474				lincs	LSM-3400;	;formula	C24H26N2O6
chebi:41858				dibenzo[b,d]furan-4,6-dicarboxylic acid		HBBGSNOHAGNQRQ-UHFFFAOYSA-N	256.21032	[H]OC(=O)c1c([H])c([H])c([H])c2c1oc1c(c([H])c([H])c([H])c21)C(=O)O[H]	InChI=1S/C14H8O5/c15-13(16)9-5-1-3-7-8-4-2-6-10(14(17)18)12(8)19-11(7)9/h1-6H,(H,15,16)(H,17,18)	C14H8O5	dibenzo[b,d]furan-4,6-dicarboxylic acid	DIBENZOFURAN-4,6-DICARBOXYLIC ACID		chebi:35692		pdbechem	DBF;	;formula	C14H8O5
chebi:126772				1-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		IIFWPLPYOKXIHM-FYQCMVGJSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	InChI=1S/C30H34F3N3O5S/c1-19-5-7-22(8-6-19)23-9-14-28-26(15-23)41-27(20(2)16-36(21(3)18-37)42(28,39)40)17-35(4)29(38)34-25-12-10-24(11-13-25)30(31,32)33/h5-15,20-21,27,37H,16-18H2,1-4H3,(H,34,38)/t20-,21+,27+/m0/s1	605.670	C30H34F3N3O5S				lincs	LSM-38335;	;formula	C30H34F3N3O5S
chebi:111449				2-methoxy-4-[5-methyl-3-(2-oxolanylmethylamino)-2-imidazo[1,2-a]pyridinyl]phenol		InChI=1S/C20H23N3O3/c1-13-5-3-7-18-22-19(14-8-9-16(24)17(11-14)25-2)20(23(13)18)21-12-15-6-4-10-26-15/h3,5,7-9,11,15,21,24H,4,6,10,12H2,1-2H3	HXZMXRGDQKXTQE-UHFFFAOYSA-N	CC1=CC=CC2=NC(=C(N12)NCC3CCCO3)C4=CC(=C(C=C4)O)OC	353.416	C20H23N3O3				lincs	LSM-22905;	;formula	C20H23N3O3
chebi:64265				(3R,6S)-6-hydroxy-3,7-dimethyloctanoic acid		CC(C)[C@@H](O)CC[C@@H](C)CC(O)=O	InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/t8-,9+/m1/s1	(3R,6S)-6-hydroxy-3,7-dimethyloctanoic acid	C10H20O3	188.26400	IQBGVZDRJBTLDN-BDAKNGLRSA-N		chebi:50451		reaxys	4372577;	;formula	C10H20O3;	;pmid	11157238
chebi:113919				2-(dimethylamino)-N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		C24H37N3O5S	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)CN(C)C)C)[C@@H](C)CO	479.635	InChI=1S/C24H37N3O5S/c1-7-8-9-10-20-11-12-23-21(13-20)32-22(15-26(6)24(29)16-25(4)5)18(2)14-27(19(3)17-28)33(23,30)31/h11-13,18-19,22,28H,7-8,14-17H2,1-6H3/t18-,19-,22-/m0/s1	BYBGYSIHVXXZCT-IPJJNNNSSA-N				lincs	LSM-25351;	;formula	C24H37N3O5S
chebi:22959				butenoic acid		butenoic acid	C4H6O2		chebi:25413	chebi:59202	chebi:26666		drugbank	DB02074;	;formula	C4H6O2
chebi:92243				2-(3-chloro-4-fluorophenoxy)-N-[(3S)-1-(cyclopropylmethyl)-3-piperidinyl]acetamide		ZQAJGHDZHLXNEF-ZDUSSCGKSA-N	C17H22ClFN2O2	C1C[C@@H](CN(C1)CC2CC2)NC(=O)COC3=CC(=C(C=C3)F)Cl	340.821	InChI=1S/C17H22ClFN2O2/c18-15-8-14(5-6-16(15)19)23-11-17(22)20-13-2-1-7-21(10-13)9-12-3-4-12/h5-6,8,12-13H,1-4,7,9-11H2,(H,20,22)/t13-/m0/s1		chebi:35618		lincs	LSM-2295;	;formula	C17H22ClFN2O2
chebi:30177				hydroperoxo(trihydroxo)borate(1-)		[H]OO[B-](O[H])(O[H])O[H]	hydroperoxy(trihydroxy)boranuide	94.83976	(dioxidanido)trihydroxidoborate(1-)	BH4O5	[B(OH)3(OOH)](-)	InChI=1S/BH4O5/c2-1(3,4)6-5/h2-5H/q-1	KCLALKWXQGIYAS-UHFFFAOYSA-N				gmelin	305570;	;formula	BH4O5
chebi:77882				(allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onic acid		DMIASQJQMANALE-UFFKNHFXSA-N	(prop-2-en-1-yl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onic acid	7-azido-7-epi-Kdo alpha-allyl glycoside	303.26860	InChI=1S/C11H17N3O7/c1-2-3-20-11(10(18)19)4-7(16)8(17)9(21-11)6(5-15)13-14-12/h2,6-9,15-17H,1,3-5H2,(H,18,19)/t6-,7+,8+,9+,11+/m0/s1	C11H17N3O7	OC[C@H](N=[N+]=[N-])[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O	{prop-2-en-1-yl (6R)-6-[(1S)-1-azido-2-hydroxyethyl]-3-deoxy-beta-L-erythro-hex-2-ulopyranosid}onic acid		chebi:63436		pmid	19665108;	;formula	C11H17N3O7
chebi:55312				diphenylmethane monoisocyanate		1-benzyl-4-isocyanatobenzene	InChI=1S/C14H11NO/c16-11-15-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9H,10H2	MMI	4-isocyanato-4'-diphenylmethane	alpha-Phenyl-p-tolyl isocyanate	AGAYZDNGCFSGLT-UHFFFAOYSA-N	C14H11NO	4-isocyanatodiphenylmethane	O=C=Nc1ccc(Cc2ccccc2)cc1	209.24320	IDM	Isocyanic acid, alpha-phenyl-p-tolyl ester				beilstein	2938232;	;formula	C14H11NO;	;cas	1823-37-6;	;patent	GB1006156;	;pmid	6296214	3810654;	;reaxys	2938232
chebi:117039				N-cyclohexyl-1-(4-fluorophenyl)-2,5-dimethyl-3-pyrrolecarboxamide		C19H23FN2O	314.398	CC1=CC(=C(N1C2=CC=C(C=C2)F)C)C(=O)NC3CCCCC3	GHKAEQQTNJGAAS-UHFFFAOYSA-N	InChI=1S/C19H23FN2O/c1-13-12-18(19(23)21-16-6-4-3-5-7-16)14(2)22(13)17-10-8-15(20)9-11-17/h8-12,16H,3-7H2,1-2H3,(H,21,23)				lincs	LSM-28487;	;formula	C19H23FN2O
chebi:115290				N-[(5S,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		GETIABPODKAIIC-AUSJPIAWSA-N	C22H33N3O5	InChI=1S/C22H33N3O5/c1-7-21(27)23-17-8-9-18-19(10-17)30-13-15(3)25(16(4)26)11-14(2)20(29-6)12-24(5)22(18)28/h8-10,14-15,20H,7,11-13H2,1-6H3,(H,23,27)/t14-,15-,20+/m0/s1	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C)C)OC)C	419.515		chebi:24995		lincs	LSM-26747;	;formula	C22H33N3O5
chebi:103564				1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		KNZOATPLJIEOET-IMIIHFCZSA-N	InChI=1S/C28H48N4O5/c1-19(2)29-28(35)31(8)17-26-20(3)16-32(21(4)18-33)27(34)24-15-23(30(6)7)12-13-25(24)37-22(5)11-9-10-14-36-26/h12-13,15,19-22,26,33H,9-11,14,16-18H2,1-8H3,(H,29,35)/t20-,21+,22-,26+/m0/s1	C28H48N4O5	520.706	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14908;	;formula	C28H48N4O5
chebi:67058				lysophosphatidylcholine 20:0		LPC 20:0	LysoPC(20:0)	551.39506	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	LPC(20:0)	LysoPC20:0	C28H58NO7P	lysophosphatidylcholine(20:0)		chebi:60479		formula	C28H58NO7P
chebi:107701				4-(4-butoxy-2-methylbenzoyl)-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione		C27H27N3O4	QRHNZWXQDCLALU-UHFFFAOYSA-N	457.522	CCCCOC1=CC(=C(C=C1)C(=O)C2C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC=NC=C4)C	InChI=1S/C27H27N3O4/c1-3-4-14-34-21-7-8-22(18(2)15-21)25(31)23-24(20-9-12-28-13-10-20)30(27(33)26(23)32)17-19-6-5-11-29-16-19/h5-13,15-16,23-24H,3-4,14,17H2,1-2H3		chebi:76224		lincs	LSM-19080;	;formula	C27H27N3O4
chebi:102614				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		InChI=1S/C25H35N5O4/c1-6-11-30-14-17(2)23(33-5)15-29(4)25(32)20-12-19(7-8-22(20)34-16-18(30)3)28-24(31)21-13-26-9-10-27-21/h7-10,12-13,17-18,23H,6,11,14-16H2,1-5H3,(H,28,31)/t17-,18-,23+/m1/s1	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@H]1C)C)OC)C	469.577	C25H35N5O4	ZGJMWZDWXNCIBA-PNCHPQGNSA-N		chebi:24995		lincs	LSM-13961;	;formula	C25H35N5O4
chebi:90071				DG(22:0/14:1(9Z)/0:0)		Diacylglycerol	(2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl docosanoate	DAG(36:1)	Diglyceride	DAG(22:0/14:1)	C([C@@](COC(CCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])O	ANKVDPMNEXVLIF-LEWNPWSNSA-N	Diacylglycerol(36:1)	DAG(22:0/14:1n5)	Diacylglycerol(22:0/14:1n5)	DG(36:1)	DG(22:0/14:1)	InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h10,12,37,40H,3-9,11,13-36H2,1-2H3/b12-10-/t37-/m0/s1	Diacylglycerol(22:0/14:1w5)	DG(22:0/14:1w5)	Diacylglycerol(22:0/14:1)	DAG(22:0/14:1w5)	C39H74O5	1-Behenoyl-2-myristoleoyl-sn-glycerol	DG(22:0/14:1n5)	623.003		chebi:18035		hmdb	HMDB07589;	;pmid	20671299;	;formula	C39H74O5
chebi:60059		chebi:58701		dermatan anion		H2O(C14H20NO11)n	dermatan	dermatan polyanion		chebi:63551		formula	H2O(C14H20NO11)n
chebi:106635				2-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=NC=C3	484.589	C26H36N4O5	InChI=1S/C26H36N4O5/c1-18-13-30(14-20-8-10-27-11-9-20)19(2)16-35-23-12-21(28-25(31)17-33-4)6-7-22(23)26(32)29(3)15-24(18)34-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,28,31)/t18-,19-,24+/m0/s1	MPHSNZGGXIVNOW-AXHZCLLHSA-N		chebi:24995		lincs	LSM-17993;	;formula	C26H36N4O5
chebi:118115				N-[(2S,3S,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(1-piperidinyl)propanamide		InChI=1S/C23H33Cl2N3O4/c24-18-6-4-16(12-19(18)25)14-26-23(31)13-17-5-7-20(21(15-29)32-17)27-22(30)8-11-28-9-2-1-3-10-28/h4,6,12,17,20-21,29H,1-3,5,7-11,13-15H2,(H,26,31)(H,27,30)/t17-,20+,21-/m1/s1	486.433	LTXSPIFYGNBEMC-JRGCBEDISA-N	C1CCN(CC1)CCC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	C23H33Cl2N3O4				lincs	LSM-29564;	;formula	C23H33Cl2N3O4
chebi:17628		chebi:42833	chebi:2647	chebi:22486	chebi:13766		2-aminoacetaldehyde		aminoacetaldehyde	C(C(=O)[H])N	59.067	C2H5NO	LYIIBVSRGJSHAV-UHFFFAOYSA-N	InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2	Aminoacetaldehyde		chebi:22492		cas	6542-88-7;	;kegg	C06735;	;formula	C2H5NO
chebi:269				(Ac)2-L-Lys-D-Ala		C13H23N3O5	InChI=1S/C13H23N3O5/c1-8(13(20)21)15-12(19)11(16-10(3)18)6-4-5-7-14-9(2)17/h8,11H,4-7H2,1-3H3,(H,14,17)(H,15,19)(H,16,18)(H,20,21)/t8-,11+/m1/s1	(Ac)2-L-lysyl-D-alanine	GREPICCJTJBJKO-KCJUWKMLSA-N	C[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(O)=O	(Ac)2-L-Lys-D-Ala	301.339		chebi:16670		kegg	C02487;	;formula	C13H23N3O5
chebi:129				(-)-beta-phellandrene		(4R)-p-mentha-1(7),2-diene	(-)-p-mentha-1(7),2-diene	136.23404	(6R)-3-methylidene-6-(propan-2-yl)cyclohex-1-ene	(3R)-3-isopropyl-6-methylenecyclohexene	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m1/s1	(-)-beta-phellandrene	(-)-beta-Phellandrene	[H][C@@]1(CCC(=C)C=C1)C(C)C	(-)-3-methylene-6-(1-methylethyl)cyclohexene	(R)-3-isopropyl-6-methylenecyclohexene	LFJQCDVYDGGFCH-SNVBAGLBSA-N	beta-phellandrene l-form	C10H16		chebi:48741		beilstein	3194594;	;kegg	C11392;	;hmdb	HMDB41633;	;formula	C10H16;	;cas	6153-17-9;	;metacyc	CPD-8768;	;knapsack	C00010873
chebi:61451				(E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate		AEUBLTTWYCDTGM-HXOXMVQHSA-M	(E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate(1-)	(E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate anion	181.16540	(2E)-3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate	(2E)-3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoate	C9H9O4	O[C@H]1C=CC=C(/C=C/C([O-])=O)[C@H]1O	InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/b5-4+/t7-,9+/m0/s1	(E)-3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)prop-2-enoate	(2E)-3-(cis-5,6-dihydroxycyclohexa-1,3-dien-1-yl)acrylate		chebi:60108		formula	C9H9O4
chebi:120176				N-[(2R,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide		368.376	CCC(=O)N[C@@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NCC2=CC(=CC(=C2)F)F	InChI=1S/C18H22F2N2O4/c1-2-17(24)22-15-4-3-14(26-16(15)10-23)8-18(25)21-9-11-5-12(19)7-13(20)6-11/h3-7,14-16,23H,2,8-10H2,1H3,(H,21,25)(H,22,24)/t14-,15-,16+/m1/s1	C18H22F2N2O4	KYVBJMXDLCPPRO-OAGGEKHMSA-N				lincs	LSM-31619;	;formula	C18H22F2N2O4
chebi:84412				tetradecanoyl-AMP		CCCCCCCCCCCCCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	myristoyl-AMP	myristoyl adenylate	5'-O-[hydroxy(tetradecanoyloxy)phosphoryl]adenosine	C24H40N5O8P	InChI=1S/C24H40N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(30)37-38(33,34)35-14-17-20(31)21(32)24(36-17)29-16-28-19-22(25)26-15-27-23(19)29/h15-17,20-21,24,31-32H,2-14H2,1H3,(H,33,34)(H2,25,26,27)/t17-,20-,21-,24-/m1/s1	557.57690	BAGJLYSFNJZQIG-FGSUIDRYSA-N	tetradecanoyl adenylate		chebi:83621		formula	C24H40N5O8P
chebi:63978				N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide		N-allyl-7,8-dihydroxy-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrobromide	3-allyl-7,8-dihydroxy-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepinium bromide	376.28700	InChI=1S/C19H21NO2.BrH/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14;/h2-7,11-12,17,21-22H,1,8-10,13H2;1H	3-allyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide	JWQRAXTWDYUBFI-UHFFFAOYSA-N	SKF 77434 hydrobromide	1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide	C19H22BrNO2	Br.Oc1cc2CCN(CC=C)CC(c3ccccc3)c2cc1O				reaxys	8658505;	;formula	C19H22BrNO2
chebi:44400				2-iminiopropionate		2-iminiopropanoate	CC(=[NH2+])C([O-])=O	InChI=1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6)	C3H5NO2	87.07730	DUAWRLXHCUAWMK-UHFFFAOYSA-N	2-iminopropanoate				formula	C3H5NO2
chebi:35549				perfluorooctanoic acid		PFOA	perfluoro-n-octanoic acid	perfluoroheptanecarboxylic acid	C8HF15O2	InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)	414.06840	perfluorooctylcarboxylic acid	2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid	perfluorocaprylic acid	perfluorooctanoic acid	pentadecafluoro-1-octanoic acid	pentadecafluoro-n-octanoic acid	pentadecafluorooctanoic acid	SNGREZUHAYWORS-UHFFFAOYSA-N	OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F		chebi:35551		wikipedia	Perfluorooctanoic_acid;	;beilstein	1809678;	;gmelin	34320;	;formula	C8HF15O2;	;cas	335-67-1;	;pmid	18467677	16020091;	;reaxys	1809678
chebi:8638				(9Z,11E,13Z)-octadecatrienoic acid		9-cis,11-trans,13-cis-octadecatrienoic acid	trichosanic acid	9c,11t,13c-linolenic acid	C18:3 n-5 cis, 7 trans, 9 cis	CUXYLFPMQMFGPL-BGDVVUGTSA-N	(Z,E,Z)-octadeca-9,11,13-trienoic acid	Trichosanic acid	cis-9,trans-11,cis-13-Octadecatrienoic acid	Octadeca-9c,11t,13c-triensaeure	Punicic acid	278.42960	(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid	octadeca-9c,11t,13c-trienoic acid	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5-,8-7+,10-9-	9cis,11trans,13cis-octadecatrienoic acid	C18H30O2	9c,11t,13c-18:3	CCCC\\C=C/C=C/C=C\\CCCCCCCC(O)=O		chebi:38382		wikipedia	Punicic_acid;	;cas	544-72-9;	;kegg	C08364;	;hmdb	HMDB30963;	;formula	C18H30O2;	;lipid_maps_instance	LMFA01030146;	;beilstein	1726550;	;pmid	15744587	15533261	19649246;	;knapsack	C00001236;	;reaxys	1726550
chebi:94345				(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carboxaldehyde		C21H32O3	DLZUBMGMHUNDLF-CVSXEEBHSA-N	InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12-17,24H,4-11H2,1-3H3/t13?,14-,15+,16-,17-,19-,20-,21-/m0/s1	332.478	C[C@]12CC[C@]3([C@]([C@@]1(CC[C@]2(C)O)[H])(CC[C@@]4([C@@]3(CC(C(=O)C4)C=O)C)[H])[H])[H]		chebi:131565		lincs	LSM-5001;	;formula	C21H32O3
chebi:90544				N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide		G6A	C21H21N3O2	N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide	347.411	N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-3-carboxamide	InChI=1S/C21H21N3O2/c1-12-4-5-15(20(25)22-17-7-8-17)11-19(12)18-9-6-16(10-13(18)2)21-24-23-14(3)26-21/h4-6,9-11,17H,7-8H2,1-3H3,(H,22,25)	CC=1OC(=NN1)C2=CC(=C(C=C2)C3=CC(C(=O)NC4CC4)=CC=C3C)C	UBVTVSINEVHYSY-UHFFFAOYSA-N		chebi:29347		drugbank	DB07811;	;pdbechem	G6A;	;pmid	18789685;	;formula	C21H21N3O2;	;reaxys	12234786
chebi:49237				gamma-bisabolene		bisabolene	bisabola-1(10),4,7(11)-triene	XBGUIVFBMBVUEG-UHFFFAOYSA-N	limene	C15H24	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3	CC(C)=CCCC(C)=C1CCC(C)=CC1	4-(1,5-dimethylhex-4-en-1-ylidene)-1-methylcyclohexene	1-methyl-4-(1,5-dimethyl-4-hexenylidene)-1-cyclohexene	4-(1,5-dimethyl-4-hexenylidene)-1-methylcyclohexene	2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-2-heptene	gamma-Bisabolen	204.35106		chebi:49235		cas	495-62-5;	;beilstein	2501191;	;formula	C15H24
chebi:123069				2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		InChI=1S/C17H23NO5/c1-18(2)10-4-5-14-12(6-10)13-7-11(8-16(20)21-3)22-15(9-19)17(13)23-14/h4-6,11,13,15,17,19H,7-9H2,1-3H3/t11-,13+,15+,17-/m1/s1	321.369	LRUFLDYNMXBWAO-RKHKHNFPSA-N	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)OC	C17H23NO5				lincs	LSM-34512;	;formula	C17H23NO5
chebi:68129				hydrangeic acid 4'-O-beta-D-glucopyranoside		2-{(E)-2-[4-(beta-D-glucopyranosyloxy)phenyl]ethenyl}-6-hydroxybenzoic acid	InChI=1S/C21H22O9/c22-10-15-17(24)18(25)19(26)21(30-15)29-13-8-5-11(6-9-13)4-7-12-2-1-3-14(23)16(12)20(27)28/h1-9,15,17-19,21-26H,10H2,(H,27,28)/b7-4+/t15-,17-,18+,19-,21-/m1/s1	NHIDPRPJJPJNAB-PQMYGHKGSA-N	C21H22O9	OC[C@H]1O[C@@H](Oc2ccc(\\C=C\\c3cccc(O)c3C(O)=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	418.39400		chebi:25389	chebi:22798		pmid	21650157;	;formula	C21H22O9;	;reaxys	21646961
chebi:89566				CE(16:2)		(1S,2R,5S,10S,11S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (9E,12E)-hexadeca-9,12-dienoate	621.032	InChI=1S/C43H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h9-10,12-13,24,33-34,36-40H,7-8,11,14-23,25-32H2,1-6H3/b10-9+,13-12+/t34-,36+,37+,38?,39+,40+,42+,43-/m1/s1	OYOAMRKUJRRRSM-FYALRKDYSA-N	C43H72O2	C1[C@@H](CC=2[C@](C1)([C@@]3([C@@](CC2)([C@]4([C@@](CC3)(C)C(CC4)[C@@H](CCCC(C)C)C)[H])[H])[H])C)OC(=O)CCCCCCC/C=C/C/C=C/CCC		chebi:17002		hmdb	HMDB60058;	;pmid	20671299;	;formula	C43H72O2
chebi:65472				bauhinoxepin J		2-methoxy-10,11-dihydrodibenzo[b,f]oxepine-1,4-dione	LAAFMXBDDPXIKZ-UHFFFAOYSA-N	C15H12O4	256.25340	InChI=1S/C15H12O4/c1-18-13-8-11(16)15-10(14(13)17)7-6-9-4-2-3-5-12(9)19-15/h2-5,8H,6-7H2,1H3	5,6-dihydro-3-methoxy-1,4-dionedibenz[b,f]oxepin	COC1=CC(=O)C2=C(CCc3ccccc3O2)C1=O		chebi:25830	chebi:35618		reaxys	11175327;	;formula	C15H12O4;	;pmid	17480099
chebi:126138				(1R,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[oxo(3-pyridinyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		MQVNAEKMMMLYGK-FDFHNCONSA-N	InChI=1S/C24H21FN4O3/c25-16-7-9-17(10-8-16)27-24(32)28-13-20-22(18-5-1-2-6-19(18)28)21(14-30)29(20)23(31)15-4-3-11-26-12-15/h1-12,20-22,30H,13-14H2,(H,27,32)/t20-,21-,22+/m0/s1	432.448	C1[C@H]2[C@H]([C@@H](N2C(=O)C3=CN=CC=C3)CO)C4=CC=CC=C4N1C(=O)NC5=CC=C(C=C5)F	C24H21FN4O3				lincs	LSM-37705;	;formula	C24H21FN4O3
chebi:80214				3'-hydroxyechinenone		3'-hydroxy-beta,beta-caroten-4-one	566.85560	InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-36-33(5)27-35(41)28-40(36,9)10)15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)38(42)25-26-39(37,7)8/h11-24,35,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-/m1/s1	3'-hydroxyechinenone	hECN	3-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,4,4-trimethylcyclohex-2-en-1-one	HEQ	3'-OH-Echinenone	(3'R)-3'-hydroxy-echinenone	C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)C(=O)CCC1(C)C	C40H54O2	ZRCXVNZZDQGBQT-BANQPSJHSA-N	(3'R)-3'-hydroxy-beta,beta-caroten-4-one		chebi:51689	chebi:35681		wikipedia	3%27-Hydroxyechinenone;	;kegg	C15965;	;formula	C40H54O2;	;lipid_maps_instance	LMPR01070098;	;pmid	24846130	25948498	26244741	25663484;	;reaxys	6024554
chebi:102969				2-[(2R,4aS,12aR)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1R)-1-phenylethyl]acetamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]3[C@@H](O2)COC4=C(C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)Cl)C(=O)N3C	InChI=1S/C30H32ClN3O6S/c1-19(20-6-4-3-5-7-20)32-29(35)17-23-11-14-26-28(40-23)18-39-27-15-10-22(16-25(27)30(36)34(26)2)33-41(37,38)24-12-8-21(31)9-13-24/h3-10,12-13,15-16,19,23,26,28,33H,11,14,17-18H2,1-2H3,(H,32,35)/t19-,23-,26+,28+/m1/s1	C30H32ClN3O6S	598.112	UIBIEJVTTJAUBZ-MVSIMOHVSA-N		chebi:35358		lincs	LSM-14315;	;formula	C30H32ClN3O6S
chebi:116430				2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-1-benzopyran-3-carbonitrile		399.398	KFYXKYQYEBICFR-UHFFFAOYSA-N	InChI=1S/C20H21N3O6/c1-20(2)7-13(24)18-16(8-20)29-19(22)11(9-21)17(18)10-5-14(27-3)15(28-4)6-12(10)23(25)26/h5-6,17H,7-8,22H2,1-4H3	CC1(CC2=C(C(C(=C(O2)N)C#N)C3=CC(=C(C=C3[N+](=O)[O-])OC)OC)C(=O)C1)C	C20H21N3O6		chebi:35618		lincs	LSM-27884;	;formula	C20H21N3O6
chebi:73576				Leu-Val-Asp		LVD	C15H27N3O6	L-Leu-L-Val-L-Asp	345.39140	CGHXMODRYJISSK-NHCYSSNCSA-N	InChI=1S/C15H27N3O6/c1-7(2)5-9(16)13(21)18-12(8(3)4)14(22)17-10(15(23)24)6-11(19)20/h7-10,12H,5-6,16H2,1-4H3,(H,17,22)(H,18,21)(H,19,20)(H,23,24)/t9-,10-,12-/m0/s1	L-V-D	L-leucyl-L-valyl-L-aspartic acid	CC(C)C[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O		chebi:47923		formula	C15H27N3O6
chebi:22584				antimycin A		Fintrol	UIFFUZWRFRDZJC-SBOOETFBSA-N	[H]C(=O)Nc1cccc(C(=O)N[C@H]2[C@@H](C)OC(=O)[C@H](CCCCCC)[C@@H](OC(=O)CC(C)C)[C@H](C)OC2=O)c1O	548.62520	Antipiricullin	InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1	antimycin A1b	(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate	C28H40N2O9	Antimycin A1	Virosin		chebi:24079	chebi:25000	chebi:22702		cas	1397-94-0	642-15-9;	;beilstein	72665;	;kegg	C11339;	;formula	C28H40N2O9
chebi:122377				2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]-N-(4-pyrimidinylmethyl)acetamide		ZYZRAOAZZGCSLT-YTQUADARSA-N	434.511	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCC3=NC=NC=C3	C20H26N4O5S	InChI=1S/C20H26N4O5S/c1-14-2-5-17(6-3-14)30(27,28)24-18-7-4-16(29-19(18)12-25)10-20(26)22-11-15-8-9-21-13-23-15/h2-3,5-6,8-9,13,16,18-19,24-25H,4,7,10-12H2,1H3,(H,22,26)/t16-,18-,19+/m0/s1				lincs	LSM-33820;	;formula	C20H26N4O5S
chebi:123768				4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		610.828	YHPMBPSGDQLXHP-AMBSETBHSA-N	InChI=1S/C35H54N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h7-9,14-15,17-18,21,26-28,33,40H,10-13,16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27+,28+,33+/m0/s1	C35H54N4O5	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3		chebi:24995		lincs	LSM-35210;	;formula	C35H54N4O5
chebi:119919				4-[[3-[(2-methoxyanilino)-oxomethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid		DFGDSWGIYUFWQJ-UHFFFAOYSA-N	C21H24N2O5S	InChI=1S/C21H24N2O5S/c1-28-15-9-6-5-8-14(15)22-20(27)19-13-7-3-2-4-10-16(13)29-21(19)23-17(24)11-12-18(25)26/h5-6,8-9H,2-4,7,10-12H2,1H3,(H,22,27)(H,23,24)(H,25,26)	COC1=CC=CC=C1NC(=O)C2=C(SC3=C2CCCCC3)NC(=O)CCC(=O)O	416.493				lincs	LSM-31362;	;formula	C21H24N2O5S
chebi:108883				1-[[(2R,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		C25H37N5O5	GPPKFMUWSJEKJP-MCFFVMPBSA-N	InChI=1S/C25H37N5O5/c1-15-12-30(16(2)14-31)23(32)11-19-10-20(28(5)6)8-9-21(19)34-22(15)13-29(7)25(33)26-24-17(3)27-35-18(24)4/h8-10,15-16,22,31H,11-14H2,1-7H3,(H,26,33)/t15-,16-,22+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@H](C)CO	487.593		chebi:23665		lincs	LSM-20282;	;formula	C25H37N5O5
chebi:109295				N-(1-propyl-5-benzimidazolyl)-2-thiophenecarboxamide		C15H15N3OS	285.366	CCCN1C=NC2=C1C=CC(=C2)NC(=O)C3=CC=CS3	MCSFXOOAQRIUGA-UHFFFAOYSA-N	InChI=1S/C15H15N3OS/c1-2-7-18-10-16-12-9-11(5-6-13(12)18)17-15(19)14-4-3-8-20-14/h3-6,8-10H,2,7H2,1H3,(H,17,19)				lincs	LSM-20693;	;formula	C15H15N3OS
chebi:132080				8-oxoresolvin D1(1-)		(4Z,7S,9E,11E,13Z,15E,17S,19Z)-7,17-dihydroxy-8-oxodocosa-4,9,11,13,15,19-hexaenoate	8-oxo-(7S,17S)-dihydroxy-(4Z,9E,11E,13Z,15E,19Z)-docosahexaenoate	C22H29O5	LUPPRXHPUZNWES-BZRROHBCSA-M	C(\\CCC([O-])=O)=C\\C[C@@H](C(/C=C/C=C/C=C\\C=C\\[C@H](C/C=C\\CC)O)=O)O	InChI=1S/C22H30O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19,21,23,25H,2,13-14,17-18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,21-/m0/s1	373.463		chebi:76567	chebi:59835	chebi:59836	chebi:57560		formula	C22H29O5
chebi:91623				2-cyano-N-(2,5-dibromophenyl)-3-oxobutanamide		BQLDGDMKDYAGNE-UHFFFAOYSA-N	InChI=1S/C11H8Br2N2O2/c1-6(16)8(5-14)11(17)15-10-4-7(12)2-3-9(10)13/h2-4,8H,1H3,(H,15,17)	C11H8Br2N2O2	CC(=O)C(C#N)C(=O)NC1=C(C=CC(=C1)Br)Br	360.001		chebi:13248		lincs	LSM-1445;	;formula	C11H8Br2N2O2
chebi:30102				diazynium		diazynium	HN2	InChI=1S/N2/c1-2/p+1	[H][N+]#N	29.02142	HN2+	N#NH(+)	IJGRMHOSHXDMSA-UHFFFAOYSA-O				cas	12357-66-3;	;formula	HN2
chebi:80923				Caulerpin		PVWALMHWUOWPPA-HCOJNGAVSA-N	398.41070	InChI=1S/C24H18N2O4/c1-29-23(27)17-11-15-13-7-3-6-10-20(13)26-22(15)18(24(28)30-2)12-16-14-8-4-5-9-19(14)25-21(16)17/h3-12,25-26H,1-2H3/b15-11-,16-12-,17-11+,18-12+,21-17-,22-18-	C24H18N2O4	COC(=O)C1=C/c2c([nH]c3ccccc23)\\C(C(=O)OC)=C/c2c\\1[nH]c1ccccc21				cas	26612-48-6;	;kegg	C17097;	;knapsack	C00000215;	;formula	C24H18N2O4
chebi:28710		chebi:20041	chebi:1523		3-hydroxy-3-methyl-2-oxopentanoic acid		146.14120	3-Hydroxy-3-methyl-2-oxopentanoate	C6H10O4	CCC(C)(O)C(=O)C(O)=O	YJVOWRAWFXRESP-UHFFFAOYSA-N	3-Hydroxy-3-methyl-2-oxopentanoic acid	InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)	3-hydroxy-3-methyl-2-oxopentanoic acid		chebi:35910	chebi:24654	chebi:35969	chebi:59644		kegg	C04237;	;formula	C6H10O4;	;lipid_maps_instance	LMFA01020278
chebi:25963				phenanthryl beta-D-glucopyranoside		phenanthryl beta-D-glucopyranosides	phenanthryl beta-D-glucopyranoside		chebi:22798		formula	
chebi:43949		chebi:43946	chebi:19685		2-methyl-L-glutamine		2-methyl-L-glutamine	C[C@](N)(CCC(N)=O)C(O)=O	InChI=1S/C6H12N2O3/c1-6(8,5(10)11)3-2-4(7)9/h2-3,8H2,1H3,(H2,7,9)(H,10,11)/t6-/m0/s1	C6H12N2O3	YLTNWAQTQJRBKR-LURJTMIESA-N	160.17110		chebi:83822		pdbechem	MGN;	;formula	C6H12N2O3
chebi:109802				3-[2-[(4-benzoyloxy-3-ethoxyphenyl)methylidene]hydrazinyl]benzoic acid		MPGVZRQJFBDTLE-UHFFFAOYSA-N	404.416	InChI=1S/C23H20N2O5/c1-2-29-21-13-16(15-24-25-19-10-6-9-18(14-19)22(26)27)11-12-20(21)30-23(28)17-7-4-3-5-8-17/h3-15,25H,2H2,1H3,(H,26,27)	CCOC1=C(C=CC(=C1)C=NNC2=CC=CC(=C2)C(=O)O)OC(=O)C3=CC=CC=C3	C23H20N2O5				lincs	LSM-21230;	;formula	C23H20N2O5
chebi:27954		chebi:2041	chebi:20557		5-chloro-1,2,4-trihydroxybenzene		Oc1cc(O)c(Cl)cc1O	160.555	RSJCPOVKDYSWAP-UHFFFAOYSA-N	C6H5ClO3	InChI=1S/C6H5ClO3/c7-3-1-5(9)6(10)2-4(3)8/h1-2,8-10H	5-chloro-1,2,4-trihydroxybenzene	5-Chloro-1,2,4-trihydroxybenzene				cas	119290-91-4;	;um-bbd_compid	c0365;	;kegg	C07102;	;formula	C6H5ClO3
chebi:99715				N-[(2S,3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		328.405	InChI=1S/C16H28N2O5/c1-18(2)15(20)9-12-3-4-13(14(10-19)23-12)17-16(21)11-5-7-22-8-6-11/h11-14,19H,3-10H2,1-2H3,(H,17,21)/t12-,13-,14+/m0/s1	WYRQMVCVXSYSKJ-MELADBBJSA-N	C16H28N2O5	CN(C)C(=O)C[C@@H]1CC[C@@H]([C@H](O1)CO)NC(=O)C2CCOCC2				lincs	LSM-11094;	;formula	C16H28N2O5
chebi:132956				cremastranone		DSTDMPAJBBOFCE-UHFFFAOYSA-N	C12=C(C(=C(C=C1OCC(C2=O)CC=3C=CC(=C(C3)O)OC)O)OC)O	5,7-dihydroxy-6-methoxy-3-(3'-hydroxy-4'-methoxybenzyl)-4-chromanone	5,7-dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2,3-dihydro-4H-chromen-4-one	3-(3-hydroxy-4-methoxybenzyl)-5,7-dihydroxy-6-methoxychroman-4-one	346.332	C18H18O7	5,7-dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-6-methoxychroman-4-one	InChI=1S/C18H18O7/c1-23-13-4-3-9(6-11(13)19)5-10-8-25-14-7-12(20)18(24-2)17(22)15(14)16(10)21/h3-4,6-7,10,19-20,22H,5,8H2,1-2H3		chebi:35618		pmid	25167470;	;formula	C18H18O7;	;reaxys	5452227
chebi:115524				2-acetamido-3-(4-methoxyphenyl)-N-[1-(1-phenyl-5-tetrazolyl)-4-piperidinyl]propanamide		463.533	HQJYBEJZCHGQLI-UHFFFAOYSA-N	CC(=O)NC(CC1=CC=C(C=C1)OC)C(=O)NC2CCN(CC2)C3=NN=NN3C4=CC=CC=C4	C24H29N7O3	InChI=1S/C24H29N7O3/c1-17(32)25-22(16-18-8-10-21(34-2)11-9-18)23(33)26-19-12-14-30(15-13-19)24-27-28-29-31(24)20-6-4-3-5-7-20/h3-11,19,22H,12-16H2,1-2H3,(H,25,32)(H,26,33)				lincs	LSM-26981;	;formula	C24H29N7O3
chebi:17984		chebi:2455	chebi:13802	chebi:22223	chebi:13727		acyl-CoA		Acyl coenzyme A	Acyl-CoA	C22H35N7O17P3SR	794.53600	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O		chebi:51277		cas	9029-97-4;	;kegg	C00040;	;pmid	21541677	11264983	16495773	11524729	21514367;	;formula	C22H35N7O17P3SR
chebi:50775				3-decaprenyl-4,5-dihydroxybenzoic acid		HGWUGDIATLOPBN-BHZQGFRMSA-N	all-trans-3-decaprenyl-4,5-dihydroxybenzoic acid	3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4,5-dihydroxybenzoic acid	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C(O)=O	InChI=1S/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/b44-23+,45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+	C57H86O4	835.29034	3,4-dihydroxy-5-decaprenylbenzoic acid	3-(3,7,11,15,19,23,27,31,35,39-decamethyltetracosa-2,6,10,14,18,22,26,30,34,38-decaenyl)-4,5-dihydroxybenzoic acid	all-trans-3,4-dihydroxy-5-decaprenylbenzoic acid		chebi:23778		formula	C57H86O4;	;lipid_maps_instance	LMPR02010034
chebi:77874				hydrogenobyrinic acid a,c-diamide(2-)		InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-2/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1	C\\C1=C2\\N[C@@](C)([C@@H]3[NH+]=C(\\C(C)=C4/[NH+]=C(/C=C5\\[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC(N)=O)[C@@H]2CCC([O-])=O	876.99200	JJMDOVLPFPOLFZ-IPUCCYEASA-L	C45H60N6O12	hydrogenobyrinate a,c-diamide		chebi:59140		formula	C45H60N6O12
chebi:52428				phenethicillin(1-)		363.40800	pheneticillin(1-)	(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	6beta-(2-phenoxypropanamido)-2,2-dimethylpenam-3alpha-carboxylate	NONJJLVGHLVQQM-JHXYUMNGSA-M	InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/p-1/t9?,11-,12+,15-/m1/s1	C17H19N2O5S	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C([O-])=O		chebi:51356		beilstein	5405596;	;formula	C17H19N2O5S
chebi:86800				lignin cw compound-275		CCC(C1=CC(C2=CC(C=C(C2=O)OC)=O)=C(C(=C1)OC)O)O	GYZWDGGLTAKPTO-UHFFFAOYSA-N	318.110338296	InChI=1S/C17H18O6/c1-4-13(19)9-5-11(16(20)14(6-9)22-2)12-7-10(18)8-15(23-3)17(12)21/h5-8,13,19-20H,4H2,1-3H3	C17H18O6		chebi:26255		formula	C17H18O6
chebi:1060				2-dehydro-3-deoxy-D-arabinonic acid		(4S)-4,5-dihydroxy-2-oxopentanoic acid	148.11402	2-Dehydro-3-deoxy-D-arabinonate	C5H8O5	UQIGQRSJIKIPKZ-VKHMYHEASA-N	InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/t3-/m0/s1	2-Dehydro-3-deoxy-D-xylonate	2-Dehydro-3-deoxy-D-pentonate	(4S)-4,5-Dihydroxy-2-oxopentanoate	OC[C@@H](O)CC(=O)C(O)=O		chebi:35970	chebi:35910	chebi:37125	chebi:24963	chebi:33753		beilstein	1704607;	;kegg	C03826;	;formula	C5H8O5
chebi:67601				8-Hydroxyeupolauridine		Oc1ccc-2c(c1)-c1nccc3ccnc-2c13	220.22610	CTGUKNNRGTZRCB-UHFFFAOYSA-N	Indeno[1,2,3-ij][2,7]naphthyridin-8-ol	InChI=1S/C14H8N2O/c17-9-1-2-10-11(7-9)14-12-8(4-6-16-14)3-5-15-13(10)12/h1-7,17H	C14H8N2O				chemspider	26632075;	;pmid	21504145;	;formula	C14H8N2O
chebi:116359				1-[2-[(4-methyl-2-oxo-1-benzopyran-7-yl)oxy]-1-oxoethyl]-4-phenyl-4-piperidinecarboxylic acid		MJBZORKOZMBVFI-UHFFFAOYSA-N	InChI=1S/C24H23NO6/c1-16-13-22(27)31-20-14-18(7-8-19(16)20)30-15-21(26)25-11-9-24(10-12-25,23(28)29)17-5-3-2-4-6-17/h2-8,13-14H,9-12,15H2,1H3,(H,28,29)	C24H23NO6	CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)N3CCC(CC3)(C4=CC=CC=C4)C(=O)O	421.443				lincs	LSM-27813;	;formula	C24H23NO6
chebi:85241				1-monooctanoylglycerol		glyceryl octanoate	1-Monooctanoin	1-Monocaprylin	1-octanoylglycerol	C11H22O4	GHBFNMLVSPCDGN-UHFFFAOYSA-N	InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3	alpha-Monocaprylin	Monoctanoin	CCCCCCCC(=O)OCC(O)CO	Octanoic acid 1-monoglyceride	2,3-dihydroxypropyl octanoate	Glyceryl 1-monooctanoate	218.29000	Glycerol-1-monooctanoate		chebi:87657	chebi:35759		cas	502-54-5;	;reaxys	1724525;	;formula	C11H22O4
chebi:57355				4-coumaroyl-CoA(4-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1ccc(O)cc1	C30H38N7O18P3S	4-coumaroyl-CoA	909.64500	DMZOKBALNZWDKI-FUEUKBNZSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1		chebi:58342		formula	C30H38N7O18P3S
chebi:110349				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		QYXXDFPSNSEWLS-GUBFDYSESA-N	C23H28N2O7S	476.545	COC1=CC=C(C=C1)CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C	InChI=1S/C23H28N2O7S/c1-30-16-6-3-14(4-7-16)12-24-22(27)11-17-10-19-18-9-15(25-33(2,28)29)5-8-20(18)32-23(19)21(13-26)31-17/h3-9,17,19,21,23,25-26H,10-13H2,1-2H3,(H,24,27)/t17-,19+,21-,23-/m1/s1		chebi:35358		lincs	LSM-21798;	;formula	C23H28N2O7S
chebi:70394				aspidinol C		LFTHKHYHTUZOJP-UHFFFAOYSA-N	C13H18O4	InChI=1S/C13H18O4/c1-7(2)5-9(14)12-10(15)6-11(17-4)8(3)13(12)16/h6-7,15-16H,5H2,1-4H3	1-[2,6-dihydroxy-4-methoxy-3-methylphenyl]-3'-methylbutan-1'-one	238.27960	COc1cc(O)c(C(=O)CC(C)C)c(O)c1C		chebi:33308		pmid	21043475;	;formula	C13H18O4
chebi:128313				[(1S)-1'-[(2,5-difluorophenyl)methyl]-7-methoxy-9-methyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		441.514	MMMDBRZAUZWGES-OAQYLSRUSA-N	C25H29F2N3O2	InChI=1S/C25H29F2N3O2/c1-29-22-12-18(32-2)4-5-19(22)23-24(29)21(14-31)28-15-25(23)7-9-30(10-8-25)13-16-11-17(26)3-6-20(16)27/h3-6,11-12,21,28,31H,7-10,13-15H2,1-2H3/t21-/m1/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](NCC34CCN(CC4)CC5=C(C=CC(=C5)F)F)CO				lincs	LSM-39868;	;formula	C25H29F2N3O2
chebi:131023				N-[[(2R,3S,4S)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-[4-(3-pyridinyl)phenyl]-2-azetidinyl]methyl]-N-methylacetamide		FDVJJZIWDWLSSN-BDTNDASRSA-N	CC(=O)N(C)C[C@H]1[C@@H]([C@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CN=CC=C4	C23H27N3O3	InChI=1S/C23H27N3O3/c1-15(28)25(2)13-20-22(21(14-27)26(20)23(29)18-9-10-18)17-7-5-16(6-8-17)19-4-3-11-24-12-19/h3-8,11-12,18,20-22,27H,9-10,13-14H2,1-2H3/t20-,21+,22-/m0/s1	393.480				lincs	LSM-42571;	;formula	C23H27N3O3
chebi:105359				1-(2,3-dimethyl-1-indolyl)-2-(4-methyl-1-piperidinyl)ethanone		CC1CCN(CC1)CC(=O)N2C(=C(C3=CC=CC=C32)C)C	InChI=1S/C18H24N2O/c1-13-8-10-19(11-9-13)12-18(21)20-15(3)14(2)16-6-4-5-7-17(16)20/h4-7,13H,8-12H2,1-3H3	C18H24N2O	284.397	TZDKNVWAMSXZSM-UHFFFAOYSA-N				lincs	LSM-16722;	;formula	C18H24N2O
chebi:72656				DiHDPE		dihydroxydocosapentaenoic acid	DiHDoPE	dihydroxydocosapentaenoic acids		chebi:15904	chebi:24654	chebi:26208	chebi:35972		formula	
chebi:18123		chebi:7320	chebi:12522	chebi:19067		N-methylnicotinate		Betain nicotinate	N-Methylnicotinate	Coffearin	WWNNZCOKKKDOPX-UHFFFAOYSA-N	Caffearin	Caffearine	Trigenelline	Betaine nicotinate	3-Carboxy-1-methylpyridinium hydroxide inner salt	Gynesine	N-methyl-nicotinate	Nicotinic acid N-methylbetaine	1-Methylpyridinio-3-carboxylate	InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3	Trigonellin	C[n+]1cccc(c1)C([O-])=O	137.13602	1-methylpyridinium-3-carboxylate	1-methylnicotinate	Trigonelline	1-Methyl-3-pyridiniumcarboxylate	C7H7NO2	N'-Methylnicotinate				pmid	13128691	185134	22242555	22312719	22559314	24047691	22393699	17190852;	;beilstein	3905114;	;kegg	C01004;	;hmdb	HMDB00875;	;formula	C7H7NO2;	;cas	535-83-1;	;reaxys	3905114;	;knapsack	C00001555;	;metacyc	METHYLNICOTINATE
chebi:93524				2-[5-[(3,4-dichlorophenyl)methylthio]-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]pyridine		417.313	QDXGAJIGONMOCL-UHFFFAOYSA-N	InChI=1S/C19H14Cl2N4OS/c20-15-7-6-13(10-16(15)21)12-27-19-24-23-18(17-5-1-2-8-22-17)25(19)11-14-4-3-9-26-14/h1-10H,11-12H2	C1=CC=NC(=C1)C2=NN=C(N2CC3=CC=CO3)SCC4=CC(=C(C=C4)Cl)Cl	C19H14Cl2N4OS				lincs	LSM-3951;	;formula	C19H14Cl2N4OS
chebi:30238				difluoride(.1-)		KVOOTFCSKAFKLT-UHFFFAOYSA-N	37.99681	F2(-)	F2	difluoride(1-)	difluoride(.1-)	[F2](.-)	InChI=1S/F2/c1-2/q-1	F[F-]	fluorine anion		chebi:36890		gmelin	545;	;formula	F2
chebi:31998		chebi:50933		phytoceramide		Phytoceramide	N-Acyl-4-hydroxysphinganine	N-acyl-4-hydroxysphinganine	N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]alkanamide	phytoceramides	Ceramide II	C19H38NO4R	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O	phytoceramide	N-acylphytosphingosine		chebi:84403		kegg	C12145;	;formula	C19H38NO4R;	;lipid_maps_instance	LMSP01030000
chebi:61300				[6)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->]n		(C30H50O25)n	[6)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->]n	C. kefyr mannan (fraction K)	[6)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->]n	[6)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->]n	S. cerevisiae mnn mnn mutant mannan (fraction D1)				pmid	8898075;	;formula	(C30H50O25)n
chebi:87801				beta-D-GlcpNAc-(1->6)-[beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-\{beta-D-GlcNAc-(1->4)-[beta-D-GlcpNAc-(1->2)]alpha-D-Manp-(1->3)\}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc		InChI=1S/C80H133N7O55/c1-19-44(102)58(116)60(118)77(125-19)123-17-35-65(56(114)37(70(121)126-35)81-20(2)95)137-76-43(87-26(8)101)57(115)63(32(14-93)132-76)138-78-62(120)67(140-80-69(142-75-42(86-25(7)100)55(113)49(107)31(13-92)131-75)61(119)64(33(15-94)133-80)136-72-39(83-22(4)97)52(110)46(104)28(10-89)128-72)66(139-73-40(84-23(5)98)53(111)47(105)29(11-90)129-73)36(135-78)18-124-79-68(141-74-41(85-24(6)99)54(112)48(106)30(12-91)130-74)59(117)50(108)34(134-79)16-122-71-38(82-21(3)96)51(109)45(103)27(9-88)127-71/h19,27-80,88-94,102-121H,9-18H2,1-8H3,(H,81,95)(H,82,96)(H,83,97)(H,84,98)(H,85,99)(H,86,100)(H,87,101)/t19-,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,60-,61-,62-,63+,64+,65+,66+,67+,68-,69-,70?,71+,72-,73-,74-,75-,76-,77+,78-,79-,80+/m0/s1	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-alpha-D-mannopyranosyl-(1->3)]-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-glucopyranose	C80H133N7O55	GlcNAcb1-6(GlcNAcb1-2)Mana1-6(GlcNAcb1-4)(GlcNAcb1-4(GlcNAcb1-2)Mana1-3)Manb1-4GlcNAcb1-4(Fuca1-6)GlcNAc	2072.929	GlcNAcbeta1-2(GlcNAcbeta1-6)Manalpha1-6(GlcNAcbeta1-4)(GlcNAcbeta1-2(GlcNAcbeta1-4)Manalpha1-3)Manb1-4GlcNAcbeta1-4(Fucalpha1-6)GlcNAc	N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl-(1->3)]-[N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine	DTACQJXGALXECZ-OMGMMOIRSA-N	beta-D-GlcNAc-(1->6)-[beta-D-GlcNAc-(1->2)]-alpha-D-Man-(1->6)-[beta-D-GlcNAc-(1->4)]-{beta-D-GlcNAc-(1->4)-[beta-D-GlcNAc-(1->2)]alpha-D-Man-(1->3)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-D-GlcNAc	[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(C)=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@H]4[C@@H]([C@@H](O[C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(C)=O)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(C)=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O[C@H]%10[C@@H]([C@H](C(O[C@@H]%10CO[C@H]%11[C@H]([C@@H]([C@@H]([C@@H](O%11)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O)O	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-alpha-D-mannopyranosyl-(1->3)]-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-glucopyranose				pmid	25568069;	;formula	C80H133N7O55
chebi:132127				hepoxilin A3(1-)		C(=C/[C@]1([C@](C/C=C\\CCCCC)(O1)[H])[H])\\C(C/C=C\\CCCC(=O)[O-])O	C20H31O4	8-hydroxy-(11S,12S)-epoxy-(5Z,9E,14Z)-eicosatrienoate	SGTUOBURCVMACZ-SEVPPISGSA-M	(5Z,9E)-8-hydroxy-10-{(2S,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,9-dienoate	8-hydroxy-(11S,12S)-epoxy-(5Z,9E,14Z)-icosatrienoate	335.459	InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19-/m0/s1		chebi:62938		formula	C20H31O4
chebi:48609				1,4-dimethylnaphthalene		156.22368	1,4-DMN	InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3	Cc1ccc(C)c2ccccc12	APQSQLNWAIULLK-UHFFFAOYSA-N	1,4-dimethylnaphthalene	C12H12				cas	571-58-4;	;formula	C12H12;	;beilstein	2039842;	;patent	EP1852409;	;pmid	11276846	22113341;	;reaxys	2039842
chebi:53087				6-(4-hydroxy-5-iodo-3-nitrobenzamido)hexanoic acid		InChI=1S/C13H15IN2O6/c14-9-6-8(7-10(12(9)19)16(21)22)13(20)15-5-3-1-2-4-11(17)18/h6-7,19H,1-5H2,(H,15,20)(H,17,18)	422.17250	YRSRBWYEXNTPBJ-UHFFFAOYSA-N	6-[(4-hydroxy-3-iodo-5-nitrobenzoyl)amino]hexanoic acid	C13H15IN2O6	NIP	OC(=O)CCCCCNC(=O)c1cc(I)c(O)c(c1)[N+]([O-])=O		chebi:86421	chebi:51569	chebi:25384		pmid	14500876;	;formula	C13H15IN2O6
chebi:73378				mesulergine		mesulergina	JLVHTNZNKOSCNB-YSVLISHTSA-N	362.49000	[H][C@@]12Cc3cn(C)c4cccc(c34)[C@@]1([H])C[C@@H](CN2C)NS(=O)(=O)N(C)C	mesulergine	C18H26N4O2S	InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1	mesulerginum	N'-(1,6-Dimethylergolin-8alpha-yl)-N,N-dimethylsulfamide	N'-[(8alpha)-1,6-dimethylergolin-8-yl]-N,N-dimethylsulfuric diamide				wikipedia	Mesulergine;	;lincs	LSM-4045;	;formula	C18H26N4O2S;	;cas	64795-35-3;	;patent	US4515950;	;pmid	3881692	2895480	3428838	23597562	21190911	6230246	3708600	6386276	22313641	4067602	3895033	6488683	6527137;	;reaxys	714438
chebi:78956				(10R)-10-hydroxyundecanoic acid		(-)-10-hydroxyundecanoic acid	(-)-10-hydroxyhendecanoic acid	InChI=1S/C11H22O3/c1-10(12)8-6-4-2-3-5-7-9-11(13)14/h10,12H,2-9H2,1H3,(H,13,14)/t10-/m1/s1	(10R)-(-)-10-hydroxyundecanoic acid	(10R)-10-hydroxyhendecanoic acid	UHZWUNLTEZCDMA-SNVBAGLBSA-N	CC(O)CCCCCCCCC(O)=O	C11H22O3	202.29060	(10R)-10-hydroxyundecanoic acid	(10R)-(-)-10-hydroxyhendecanoic acid		chebi:78954	chebi:59554		reaxys	4375206;	;formula	C11H22O3
chebi:88662				6'-Hydroxy-O-desmethylangolensin		274.269	C15H14O5	IEFUAUZFJJOQMC-UHFFFAOYSA-N	2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one	CC(C1=CC=C(O)C=C1)C(=O)C2=C(O)C=C(O)C=C2O	InChI=1S/C15H14O5/c1-8(9-2-4-10(16)5-3-9)15(20)14-12(18)6-11(17)7-13(14)19/h2-8,16-19H,1H3				hmdb	HMDB41695;	;pmid	7662591	20428313;	;formula	C15H14O5
chebi:103293				LSM-14637		InChI=1S/C24H28N2O4/c1-3-7-17-10-11-20-21-18(14-26(20)23(17)28)19(15-27)22(24(29)30-2)25(21)13-12-16-8-5-4-6-9-16/h3-11,18-19,21-22,27H,12-15H2,1-2H3/t18-,19-,21+,22-/m1/s1	CC=CC1=CC=C2[C@@H]3[C@H](CN2C1=O)[C@H]([C@@H](N3CCC4=CC=CC=C4)C(=O)OC)CO	408.491	C24H28N2O4	BOAJGZQCXTZFHN-KRXUUXHPSA-N		chebi:46874		lincs	LSM-14637;	;formula	C24H28N2O4
chebi:108458				N-[4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)-oxomethyl]phenyl]-2-oxolanecarboxamide		InChI=1S/C20H20N2O5/c23-19(22-15-7-8-16-18(12-15)27-11-10-26-16)13-3-5-14(6-4-13)21-20(24)17-2-1-9-25-17/h3-8,12,17H,1-2,9-11H2,(H,21,24)(H,22,23)	C1CC(OC1)C(=O)NC2=CC=C(C=C2)C(=O)NC3=CC4=C(C=C3)OCCO4	FAVDGTRESIFVDK-UHFFFAOYSA-N	C20H20N2O5	368.384		chebi:48470		lincs	LSM-19834;	;formula	C20H20N2O5
chebi:66999				N-(2-hydroxyeicosanoyl)eicosasphinganine		N-[(2S,3R)-1,3-dihydroxyicosan-2-yl]-2-hydroxyicosanamide	C40H81NO4	N-(2-hydroxyicosanoyl)-C20-sphinganine	N-(2-hydroxyeicosanoyl)-eicosasphinganine	TVKDESSYJODXKJ-BFNXHEPRSA-N	Cer(d20:0/20:0(2OH))	N-(2-hydroxyeicosanoyl)-C20-sphinganine	N-(2-hydroxyicosanoyl)icosasphinganine	640.07540	CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC	InChI=1S/C40H81NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(44)40(45)41-37(36-42)38(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-39,42-44H,3-36H2,1-2H3,(H,41,45)/t37-,38+,39?/m0/s1	DHC-B' 20:0/20:0	N-[(2S,3R)-1,3-dihydroxyeicosan-2-yl]-2-hydroxyeicosanamide		chebi:71984		formula	C40H81NO4;	;lipid_maps_instance	LMSP02020037
chebi:34359				4',6-dihydroxyflavone		254.23750	FFULTBKXWHYHFQ-UHFFFAOYSA-N	C15H10O4	InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)15-8-13(18)12-7-11(17)5-6-14(12)19-15/h1-8,16-17H	Oc1ccc(cc1)-c1cc(=O)c2cc(O)ccc2o1				lincs	LSM-4636;	;kegg	C14344;	;formula	C15H10O4;	;cas	63046-09-3;	;reaxys	224420;	;knapsack	C00003799
chebi:5933				Integerrenine		Integerrenine	InChI=1S/C31H42N4O4/c1-7-21(4)27(35(5)6)31(38)34-26-28(23-11-9-8-10-12-23)39-24-15-13-22(14-16-24)17-18-32-29(36)25(19-20(2)3)33-30(26)37/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)/b18-17-/t21-,25+,26+,27+,28-/m1/s1	KGRSGRNSVOPQEA-NNQIDPCFSA-N	534.691	CC[C@@H](C)[C@H](N(C)C)C(=O)N[C@H]1[C@H](Oc2ccc(cc2)\\C=C/NC(=O)[C@H](CC(C)C)NC1=O)c1ccccc1	C31H42N4O4		chebi:23449		cas	18067-39-5;	;kegg	C10005;	;knapsack	C00002000;	;formula	C31H42N4O4
chebi:130622				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C25H33Cl2N3O5S	558.520	InChI=1S/C25H33Cl2N3O5S/c1-16-12-30(17(2)15-31)25(32)11-19-10-20(28-36(4,33)34)6-8-23(19)35-24(16)14-29(3)13-18-5-7-21(26)22(27)9-18/h5-10,16-17,24,28,31H,11-15H2,1-4H3/t16-,17-,24-/m0/s1	VHEBRLFBVVIGEB-UAVUOLJFSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO		chebi:35358		lincs	LSM-42171;	;formula	C25H33Cl2N3O5S
chebi:98393				2-[(2R,5R,6S)-5-acetamido-6-(hydroxymethyl)oxan-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide		CC(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CC(=O)NCC2=CC(=CC=C2)OC	InChI=1S/C18H26N2O5/c1-12(22)20-16-7-6-15(25-17(16)11-21)9-18(23)19-10-13-4-3-5-14(8-13)24-2/h3-5,8,15-17,21H,6-7,9-11H2,1-2H3,(H,19,23)(H,20,22)/t15-,16-,17-/m1/s1	QHWKOKDSIMAAGX-BRWVUGGUSA-N	350.410	C18H26N2O5				lincs	LSM-9772;	;formula	C18H26N2O5
chebi:128382				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO	HPXQJKADXJMKNX-JQASONJCSA-N	InChI=1S/C35H38N4O4/c1-24-20-39(25(2)23-40)35(42)31-19-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)43-33(24)22-38(3)21-26-9-11-28(12-10-26)27-7-5-4-6-8-27/h4-19,24-25,33,40H,20-23H2,1-3H3,(H,37,41)/t24-,25+,33+/m0/s1	C35H38N4O4	578.702				lincs	LSM-39937;	;formula	C35H38N4O4
chebi:72934				cardiolipin 80:17(2-)		OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	CL 80:17	1541.9853	C89H138O17P2		chebi:62237		pmid	18454555	18373617	18703489;	;formula	C89H138O17P2
chebi:92353				[4-(7-chloro-4-quinolinyl)-1-piperazinyl]-(3,4-dichlorophenyl)methanone		AOIWSYFLKMQHLZ-UHFFFAOYSA-N	C20H16Cl3N3O	InChI=1S/C20H16Cl3N3O/c21-14-2-3-15-18(12-14)24-6-5-19(15)25-7-9-26(10-8-25)20(27)13-1-4-16(22)17(23)11-13/h1-6,11-12H,7-10H2	420.720	C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)C(=O)C4=CC(=C(C=C4)Cl)Cl				lincs	LSM-2431;	;formula	C20H16Cl3N3O
chebi:81157				Coroglaucigenin-3-o-alpha-L-rhamnopyranoside		InChI=1S/C29H44O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,15,17-21,23-26,30,32-35H,3-10,12-14H2,1-2H3/t15-,17-,18-,19+,20-,21+,23-,24+,25+,26-,27+,28+,29-/m0/s1	WPVGSIBYLZQSIK-GXMITZSZSA-N	C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H](O)[C@H](O)[C@H]1O	C29H44O9	536.65430		chebi:38092		kegg	C17524;	;formula	C29H44O9
chebi:58410				2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4-)		900.63800	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C(N)CCC(=O)C1	C28H39N8O18P3S	InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,20-,21-,22+,26-/m1/s1	CNGNJOBQFRZLRY-TYHXJLICSA-J		chebi:58342		formula	C28H39N8O18P3S
chebi:36659		chebi:19598	chebi:28403	chebi:19932	chebi:1117	chebi:11726		3-(4-hydroxyphenyl)lactate		2-Hydroxy-3-(4-hydroxyphenyl)propanoate	3-(4-hydroxyphenyl)lactate	OC(Cc1ccc(O)cc1)C([O-])=O	JVGVDSSUAVXRDY-UHFFFAOYSA-M	C9H9O4	p-Hydroxyphenyllactate	4-Hydroxyphenyllactate	181.16540	3-(4-Hydroxyphenyl)lactate	InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1		chebi:58896	chebi:36059		kegg	C03672;	;metacyc	4-HYDROXYPHENYLLACTATE;	;formula	C9H9O4
chebi:131568				3'-L-leucyl-AMP		3'-O-L-leucyladenosine 5'-monophosphate	3'-O-L-leucyladenosine 5'-(dihydrogen phosphate)	460.380	InChI=1S/C16H25N6O8P/c1-7(2)3-8(17)16(24)30-12-9(4-28-31(25,26)27)29-15(11(12)23)22-6-21-10-13(18)19-5-20-14(10)22/h5-9,11-12,15,23H,3-4,17H2,1-2H3,(H2,18,19,20)(H2,25,26,27)/t8-,9+,11+,12+,15+/m0/s1	3'-O-leucyl-AMP	NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CC(C)C)N)=O)[C@H]3O	YMIGEQRXQIANMO-OPYVMVOTSA-N	3'-O-L-leucyl-AMP	C16H25N6O8P	3'-leucyl-AMP		chebi:37096	chebi:46874		formula	C16H25N6O8P
chebi:72954				N-tetradecanoylsphingosine 1-phosphate(2-)		C32H62NO6P	N-(tetradecanoyl)sphing-4-enine-1-phosphate	CerP(d18:1/14:0)	InChI=1S/C32H64NO6P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(34)30(29-39-40(36,37)38)33-32(35)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34H,3-24,26,28-29H2,1-2H3,(H,33,35)(H2,36,37,38)/p-2/b27-25+/t30-,31+/m0/s1	587.81150	N-myristoylsphing-4-enine-1-phosphate(2-)	N-myristoylsphingosine 1-phosphate(2-)	SKNPSPOYFIEDJT-JHRQRACZSA-L	(2S,3R,4E)-3-hydroxy-2-(tetradecanoylamino)octadec-4-en-1-yl phosphate	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(=O)CCCCCCCCCCCCC	N-tetradecanoylsphing-4-enine-1-phosphate		chebi:57674		formula	C32H62NO6P
chebi:131156				3-(carbamoylamino)-5-(3-fluorophenyl)-N-[(3S)-3-piperidinyl]-2-thiophenecarboxamide		C17H19FN4O2S	362.423	InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1	IAYGCINLNONXHY-LBPRGKRZSA-N	C1C[C@@H](CNC1)NC(=O)C2=C(C=C(S2)C3=CC(=CC=C3)F)NC(=O)N				lincs	LSM-42751;	;formula	C17H19FN4O2S
chebi:17824		chebi:14897	chebi:26280	chebi:43588	chebi:8467		propan-2-ol		KFZMGEQAYNKOFK-UHFFFAOYSA-N	InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3	Isopropanol	i-propanol	Isopropyl alcohol	isopropyl alcohol	sec-propanol	1-methylethyl alcohol	i-Propylalkohol	propan-2-ol	IPA	2-Propanol	ISOPROPYL ALCOHOL	60.09502	2-hydroxypropane	Propan-2-ol	CC(C)O	1-methylethanol	Isopropylalkohol	C3H8O		chebi:35681		wikipedia	Isopropyl_Alcohol;	;um-bbd_compid	c0519;	;pdbechem	IPA;	;kegg	D00137	C01845;	;formula	C3H8O;	;beilstein	635639;	;metacyc	ISO-PROPANOL;	;ymdb	YMDB01718;	;reaxys	635639;	;cas	67-63-0;	;hmdb	HMDB00863;	;knapsack	C00048438;	;gmelin	1464;	;drugbank	DB04402;	;pmid	24524727	24653974
chebi:20110		chebi:34343		3-methylsalicylaldehyde		[H]C(=O)c1cccc(C)c1O	IPPQNXSAJZOTJZ-UHFFFAOYSA-N	3-methylsalicylic aldehyde	InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3	2-hydroxy-3-methylbenzaldehyde	C8H8O2	3-methyl-2-hydroxybenzaldehyde	136.14790		chebi:22698		cas	824-42-0;	;kegg	C14087;	;formula	C8H8O2;	;um-bbd_compid	c0718;	;beilstein	1099377;	;patent	CN101851225;	;pmid	21222144;	;reaxys	1099377
chebi:16503		chebi:24638	chebi:9089	chebi:47675		selane		SPVXKVOXSXTJOY-UHFFFAOYSA-N	Hydrogen selenide	80.97588	[SeH2]	InChI=1S/H2Se/h1H2	H2Se	dihydrogen selenide	[H][Se][H]	selane	hydroselenic acid	hydrogen selenide	dihydridoselenium				cas	7783-07-5;	;um-bbd_compid	c0745;	;kegg	C01528;	;formula	H2Se
chebi:48017				(S)-glycol nucleic acid		(S)-glycol nucleic acids	(S)-glycerol nucleic acids	(S)-GNA	(S)-glycol nucleic acid		chebi:48015		
chebi:16958		chebi:10343	chebi:41050	chebi:22821	chebi:12389		beta-alanine		BETA-ALANINE	NCCC(O)=O	3-aminopropanoic acid	H-beta-Ala-OH	omega-aminopropionic acid	beta-alanine	C3H7NO2	beta-Alanine	beta-aminopropionic acid	3-Aminopropionic acid	InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)	UCMIRNVEIXFBKS-UHFFFAOYSA-N	89.09322	bAla		chebi:33706		wikipedia	Beta-Alanine;	;pdbechem	BAL;	;kegg	D07561	C00099;	;formula	C3H7NO2;	;beilstein	906793;	;metacyc	B-ALANINE;	;knapsack	C00001333;	;reaxys	906793;	;cas	107-95-9;	;hmdb	HMDB00056;	;gmelin	49614;	;drugbank	DB03107;	;pmid	12107759	19955842	12887142	19239140	20994958	11850512	14363188	20479615	20199122	18528519	18613640	22735334	20386120	11139233	16934791
chebi:69668				Ganschisandrin		COc1ccc(cc1OC)[C@H]1O[C@@H]([C@H](C)[C@@H]1C)c1ccc(OC)c(OC)c1	JLJAVUZBHSLLJL-RZMCSOMXSA-N	(2S,3R,4S,5S)-2,5-Bis(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran	InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14+,21-,22-/m0/s1	372.45470	C22H28O5				pmid	21936523;	;formula	C22H28O5
chebi:110264				2-[(1R,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		SQCXDLWHKVIWRB-IXMDGTTKSA-N	556.605	C28H29FN2O7S	COC1=CC=C(C=C1)CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	InChI=1S/C28H29FN2O7S/c1-36-20-7-2-17(3-8-20)15-30-27(33)14-21-13-24-23-12-19(6-11-25(23)38-28(24)26(16-32)37-21)31-39(34,35)22-9-4-18(29)5-10-22/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24+,26+,28-/m0/s1		chebi:35358		lincs	LSM-21713;	;formula	C28H29FN2O7S
chebi:86085				(Z)-p-coumaroylagmatine		AKIHYQWCLCDMMI-YVMONPNESA-N	276.33420	cis-p-coumaroylagmatine	(Z)-N-(4-guanidinobutyl)-4-hydroxycinnamamide	(Z)-coumaroylagmatine	cis-coumaroylagmatine	1-(cis-4'-hydroxycinnamoylamino)-4-guanidinobutane	InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/b8-5-	NC(=N)NCCCCNC(=O)\\C=C/c1ccc(O)cc1	C14H20N4O2		chebi:32818		reaxys	8137084;	;formula	C14H20N4O2
chebi:2869				ascorbic acid 2-sulfate		InChI=1S/C6H8O9S/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H,11,12,13)/t2?,4-/m1/s1	OCC(O)[C@H]1OC(=O)C(OS(O)(=O)=O)=C1O	Ascorbate 2-sulfate	C6H8O9S	XDBMXUKHMOFBPJ-URVZRBSTSA-N	256.189		chebi:24589		kegg	C02812;	;formula	C6H8O9S
chebi:25894				pentanoyl-CoAs		pentanoyl-CoAs		chebi:61905		
chebi:127430				LSM-38988		440.495	C26H24N4O3	InChI=1S/C26H24N4O3/c31-17-23-25(20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18)22-15-29(16-24(32)30(22)23)26(33)21-14-27-12-13-28-21/h1-14,22-23,25,31H,15-17H2/t22-,23+,25+/m0/s1	GBNDAOCBOQNOMP-JBRSBNLGSA-N	C1[C@H]2[C@H]([C@H](N2C(=O)CN1C(=O)C3=NC=CN=C3)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5				lincs	LSM-38988;	;formula	C26H24N4O3
chebi:63177				11alpha-hydroxy-beta-amyrin		olean-12-ene-3beta,11alpha-diol	11alpha-hydroxy-beta-amyrin	InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20-24,31-32H,9-16,18H2,1-8H3/t20-,21+,22-,23-,24+,27+,28-,29+,30+/m0/s1	C30H50O2	[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=C[C@@H](O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C	442.71680	UBUHIKQRNDOKCZ-JABDUKPASA-N		chebi:35681		pmid	18779566;	;formula	C30H50O2
chebi:92359				3-[4-(1-imidazolylmethyl)phenyl]-2-propenoic acid		SHZKQBHERIJWAO-UHFFFAOYSA-N	InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)	228.247	C1=CC(=CC=C1CN2C=CN=C2)C=CC(=O)O	C13H12N2O2		chebi:23252		lincs	LSM-2442;	;formula	C13H12N2O2
chebi:68789				isotetrahydroauroglaucin		HBLOFOWPCVDNCG-SNAWJCMRSA-N	InChI=1S/C19H26O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h4-5,10,12-13,21-22H,6-9,11H2,1-3H3/b5-4+	302.40790	2-[(5E)-hept-5-en-1-yl]-3,6-dihydroxy-5-(3-methylbut-2-en-1-yl)benzaldehyde	C\\C=C\\CCCCc1c(O)cc(CC=C(C)C)c(O)c1C=O	C19H26O3		chebi:22698		pmid	19422073	17125234;	;formula	C19H26O3;	;reaxys	5565281
chebi:15593		chebi:11865	chebi:20146		3-oxalomalate(3-)		YILAUJBAPQXZGM-UHFFFAOYSA-K	203.08322	C6H3O8	InChI=1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)/p-3	OC(C(C([O-])=O)C(=O)C([O-])=O)C([O-])=O	1-hydroxy-3-oxopropane-1,2,3-tricarboxylate		chebi:27092		kegg	C01990;	;formula	C6H3O8
chebi:128919				(6R,7R,8S)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C24H25N3O3	CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CN=CC=C4	InChI=1S/C24H25N3O3/c1-2-3-4-6-17-8-10-18(11-9-17)23-20-14-26(15-22(29)27(20)21(23)16-28)24(30)19-7-5-12-25-13-19/h5,7-13,20-21,23,28H,2-3,14-16H2,1H3/t20-,21+,23+/m0/s1	403.475	GFTMAWDXPFZQQI-QZNHQXDQSA-N				lincs	LSM-40471;	;formula	C24H25N3O3
chebi:115628				N-cyclopentyl-2-(2,3-dihydroindol-1-yl)-2-(4-methoxyphenyl)acetamide		InChI=1S/C22H26N2O2/c1-26-19-12-10-17(11-13-19)21(22(25)23-18-7-3-4-8-18)24-15-14-16-6-2-5-9-20(16)24/h2,5-6,9-13,18,21H,3-4,7-8,14-15H2,1H3,(H,23,25)	C22H26N2O2	TYDXTZOUGWPWNR-UHFFFAOYSA-N	350.455	COC1=CC=C(C=C1)C(C(=O)NC2CCCC2)N3CCC4=CC=CC=C43		chebi:22475		lincs	LSM-27085;	;formula	C22H26N2O2
chebi:89374				PG(18:2(9Z,12Z)/20:3(5Z,8Z,11Z))		PG(18:2n6/20:3n9)	Phosphatidylglycerol(18:2/20:3)	1-(9Z,12Z-Octadecadienoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-glycerol)	GPG(18:2w6/20:3w9)	797.052	GPG(38:5)	C44H77O10P	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	GPG(18:2/20:3)	InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21-22,24,28,30,41-42,45-46H,3-11,13,15-16,20,23,25-27,29,31-40H2,1-2H3,(H,49,50)/b14-12-,19-17-,21-18-,24-22-,30-28-/t41-,42+/m0/s1	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid	1-Linoleoyl-2-meadoyl-sn-glycero-3-phosphoglycerol	PG(18:2w6/20:3w9)	GPG(18:2n6/20:3n9)	XVBLIBBZFINETP-WUIGUQKRSA-N	Phosphatidylglycerol(38:5)	Phosphatidylglycerol(18:2w6/20:3w9)	Phosphatidylglycerol(18:2n6/20:3n9)	PG(18:2/20:3)	PG(38:5)		chebi:17517		hmdb	HMDB10653;	;pmid	20671299;	;formula	C44H77O10P
chebi:10225				(-)-alpha-curcumene		(R)-(-)-alpha-curcumene	VMYXUZSZMNBRCN-CQSZACIVSA-N	InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m1/s1	(R)-curcumene	4-[(1R)-1,5-dimethylhex-4-enyl]-1-methylbenzene	l-alpha-Curcumene	202.33520	C[C@H](CCC=C(C)C)c1ccc(C)cc1	(-)-alpha-curcumene	C15H22	(R)-(-)-curcumene	1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]benzene		chebi:62757		kegg	C09649;	;formula	C15H22;	;cas	4176-17-4;	;patent	WO2010099985;	;reaxys	3603976;	;knapsack	C00011617;	;pmid	21074818	15330612	17827762
chebi:80072				Aeruginopeptin 95A		C56H75N9O17	InChI=1S/C56H75N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-20,28-31,37-41,43-47,66-70,72H,7,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)/t28-,29+,30+,31+,37-,38-,39-,40-,41+,43+,44-,45-,46-,47-/m0/s1	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N2[C@H](O)CC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](O)Cc3ccc(O)cc3)[C@@H](C)O)[C@@H](C)OC1=O)C2=O	1146.24480	BIEZHRIRLVWXFT-FDAUJORUSA-N		chebi:35213		kegg	C15744;	;formula	C56H75N9O17
chebi:119198				LSM-30647		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C33H39N3O5S/c1-22-11-10-13-26(17-22)42(39,40)34(4)19-30-23(2)18-36(24(3)20-37)33(38)32-31(27-14-7-6-12-25(27)21-41-30)28-15-8-9-16-29(28)35(32)5/h6-17,23-24,30,37H,18-21H2,1-5H3/t23-,24+,30-/m0/s1	589.747	C33H39N3O5S	IDJKSNHJPUPXKA-BBANNHEPSA-N		chebi:46867		lincs	LSM-30647;	;formula	C33H39N3O5S
chebi:129674				N-[[(2R,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylacetamide		CC(=O)N(C)C[C@H]1[C@@H]([C@@H](N1CC2CC2)CO)C3=CC=C(C=C3)C4=CCCCC4	InChI=1S/C24H34N2O2/c1-17(28)25(2)15-22-24(23(16-27)26(22)14-18-8-9-18)21-12-10-20(11-13-21)19-6-4-3-5-7-19/h6,10-13,18,22-24,27H,3-5,7-9,14-16H2,1-2H3/t22-,23-,24-/m0/s1	RMSBTBYDSRQQAX-HJOGWXRNSA-N	C24H34N2O2	382.540				lincs	LSM-41225;	;formula	C24H34N2O2
chebi:104870				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		589.746	XHZKQAVNDGMQPU-KKQCDPINSA-N	InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h6-8,12-15,17,21-23,28,34H,9-11,16,18-20H2,1-5H3,(H,31,35)/t21-,22-,23-,28+/m0/s1	C30H43N3O7S	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C		chebi:24995		lincs	LSM-16233;	;formula	C30H43N3O7S
chebi:81901				Butroxydim		CCCC(=O)c1c(C)cc(C)c(C2CC(=O)C(\\C(CC)=N\\OCC)=C(O)C2)c1C	399.52310	InChI=1S/C24H33NO4/c1-7-10-19(26)23-15(5)11-14(4)22(16(23)6)17-12-20(27)24(21(28)13-17)18(8-2)25-29-9-3/h11,17,27H,7-10,12-13H2,1-6H3/b25-18+	C24H33NO4	ZOGDSYNXUXQGHF-XIEYBQDHSA-N		chebi:22951		cas	138164-12-2;	;kegg	C18705;	;formula	C24H33NO4
chebi:27628		chebi:10622	chebi:25823		p-Cumic alcohol		4-(1-methylethyl)benzenemethanol	CC(C)c1ccc(CO)cc1	(4-propan-2-ylphenyl)methanol	p-Cumic alcohol	C10H14O	p-cumic alcohol	(4-isopropylphenyl)methanol	150.218	InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3	OIGWAXDAPKFNCQ-UHFFFAOYSA-N		chebi:22743		cas	536-60-7;	;um-bbd_compid	c0376;	;kegg	C06576;	;formula	C10H14O
chebi:132407				chrysen-6-ol		InChI=1S/C18H12O/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11,19H	6-hydroxychrysene	244.288	chrysen-6-ol	C=1C=CC=C2C3=CC=C4C=CC=CC4=C3C=C(C21)O	6-chrysenol	C18H12O	VXFDOYXVHRYCGS-UHFFFAOYSA-N				cas	37515-51-8;	;reaxys	1970026;	;formula	C18H12O
chebi:46322		chebi:46318	chebi:29135		2'-deoxyuridine 3'-monophosphate		OC[C@H]1O[C@H](C[C@@H]1OP(O)(O)=O)n1ccc(=O)[nH]c1=O	2'-deoxyuridine 3'-(dihydrogen phosphate)	LXKGKXYIAAKOCT-SHYZEUOFSA-N	2'-DEOXYURIDINE 3'-MONOPHOSPHATE	308.18196	InChI=1S/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1	C9H13N2O8P	3'-dUMP		chebi:36994		drugbank	DB03448;	;pdbechem	UM3;	;reaxys	834592;	;formula	308.18196	C9H13N2O8P
chebi:29146				1H-imidazo[2,1-i]purine		159.14830	c1cn2cnc3nc[nH]c3c2n1	1,N(6)-ethenoadenine	OGVOXGPIHFKUGM-UHFFFAOYSA-N	ethenoadenine	InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)	1H-imidazo[2,1-i]purine	C7H5N5		chebi:36690		cas	13875-63-3;	;drugbank	DB01952;	;formula	C7H5N5
chebi:28117		chebi:23052	chebi:3466		(+)-catechin 7-O-beta-D-xyloside		C20H22O10	(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl beta-D-xylopyranoside	Catechin 7-O-beta-D-xyloside	InChI=1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15+,17-,18+,19+,20-/m0/s1	422.38268	UQKKDJWFQBNZBJ-MLYGIHNMSA-N	O[C@@H]1CO[C@@H](Oc2cc(O)c3C[C@H](O)[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O		chebi:27926		cas	65597-47-9;	;kegg	C09617;	;knapsack	C00008852;	;formula	C20H22O10
chebi:60150				tetrachloropalladate(2-)		Cl4Pd	Tetrachloropalladate(II)	[PdCl4](2-)	Tetrachloropalladate ion	Tetrachloropalladium dianion	Tetrachloropalladium(2-)	Tetrachloropalladate	Tetrachloropalladium	Cl[Pd--](Cl)(Cl)Cl	RPYSFYBAYJBKCR-UHFFFAOYSA-J	248.23000	InChI=1S/4ClH.Pd/h4*1H;/q;;;;+2/p-4				cas	14349-67-8;	;gmelin	2479;	;formula	Cl4Pd
chebi:115049				2-(4-chlorophenyl)-5-[2-(2-pyridinyl)ethylamino]-4-oxazolecarbonitrile		324.765	C17H13ClN4O	PAETVSOVNBBHAS-UHFFFAOYSA-N	InChI=1S/C17H13ClN4O/c18-13-6-4-12(5-7-13)16-22-15(11-19)17(23-16)21-10-8-14-3-1-2-9-20-14/h1-7,9,21H,8,10H2	C1=CC=NC(=C1)CCNC2=C(N=C(O2)C3=CC=C(C=C3)Cl)C#N				lincs	LSM-26511;	;formula	C17H13ClN4O
chebi:116147				N,N-dibutyl-2-pyridin-4-yl-4-quinazolinamine		334.459	InChI=1S/C21H26N4/c1-3-5-15-25(16-6-4-2)21-18-9-7-8-10-19(18)23-20(24-21)17-11-13-22-14-12-17/h7-14H,3-6,15-16H2,1-2H3	OWFJNGOIGZRDRD-UHFFFAOYSA-N	C21H26N4	CCCCN(CCCC)C1=NC(=NC2=CC=CC=C21)C3=CC=NC=C3				lincs	LSM-27603;	;formula	C21H26N4
chebi:109294				1-[4-[(4-ethyl-1-piperazinyl)methyl]phenyl]-3-thiophen-2-ylurea		InChI=1S/C18H24N4OS/c1-2-21-9-11-22(12-10-21)14-15-5-7-16(8-6-15)19-18(23)20-17-4-3-13-24-17/h3-8,13H,2,9-12,14H2,1H3,(H2,19,20,23)	CZDJAOWKZQKIOG-UHFFFAOYSA-N	CCN1CCN(CC1)CC2=CC=C(C=C2)NC(=O)NC3=CC=CS3	C18H24N4OS	344.476				lincs	LSM-20692;	;formula	C18H24N4OS
chebi:73533				N(6)-(dimethylallyl)adenosine 5'-diphosphate(3-)		isopentenyladenosine riboside-5'-diphosphate(3-)	N(6)-isopentenyladenosine 5'-diphosphate(3-)	CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O	C15H20N5O10P2	N(6)-(dimethylallyl)adenosine 5'-diphosphate	VXMXKDAHJURHEN-SDBHATRESA-K	492.29430	InChI=1S/C15H23N5O10P2/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(29-15)5-28-32(26,27)30-31(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,16,17,18)(H2,23,24,25)/p-3/t9-,11-,12-,15-/m1/s1	N-(3-methylbut-2-en-1-yl)-5'-O-[(phosphonatooxy)phosphinato]adenosine	isopentenyl-ADP(3-)	isopentenyladenosine-5'-diphosphate(3-)		chebi:57930		metacyc	CPD-4203;	;formula	C15H20N5O10P2
chebi:131170				(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[[(1S)-1-carboxy-2-phenylethyl]amino]-oxomethyl]-1-pyrrolidinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid		CZGUSIXMZVURDU-JZXHSEFVSA-N	InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1	C50H71N13O12	CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N	1046.181		chebi:16670		lincs	LSM-42772;	;formula	C50H71N13O12
chebi:104398				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C24H34N4O5S	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3	490.618	InChI=1S/C24H34N4O5S/c1-17-13-28(14-20-8-6-7-11-25-20)18(2)16-33-22-12-19(26-34(5,30)31)9-10-21(22)24(29)27(3)15-23(17)32-4/h6-12,17-18,23,26H,13-16H2,1-5H3/t17-,18-,23+/m1/s1	VKVFXZDQZTZVBL-PNCHPQGNSA-N		chebi:24995		lincs	LSM-15762;	;formula	C24H34N4O5S
chebi:77940				alborixin		(2R)-2-[(2S,3S,5R,6S)-6-{(2R,3S)-3-[(2R,5S,6R)-6-({(2R,3S,5R,6R)-6-[(R)-{(2S,2'R,3'R,5S,5'S)-5'-[(2R,5R,6S)-6-ethyl-5-hydroxy-5-methyltetrahydro-2H-pyran-2-yl]-2'-hydroxy-2,3',5'-trimethyloctahydro-2,2'-bifuran-5-yl}(hydroxy)methyl]-6-hydroxy-3,5-dimethyltetrahydro-2H-pyran-2-yl}methyl)-6-hydroxy-5-methyltetrahydro-2H-pyran-2-yl]-2-hydroxybutyl}-3,5-dimethyltetrahydro-2H-pyran-2-yl]propanoic acid	885.17220	InChI=1S/C48H84O14/c1-13-38-43(10,53)18-17-39(58-38)44(11)23-30(7)48(56,62-44)45(12)19-16-35(59-45)41(50)47(55)29(6)21-26(3)37(61-47)24-46(54)28(5)14-15-34(60-46)31(8)33(49)22-36-25(2)20-27(4)40(57-36)32(9)42(51)52/h25-41,49-50,53-56H,13-24H2,1-12H3,(H,51,52)/t25-,26+,27+,28+,29-,30-,31+,32-,33-,34-,35+,36+,37-,38+,39-,40+,41-,43-,44+,45+,46-,47-,48-/m1/s1	C48H84O14	Antibiotic S 14750A	CC[C@@H]1O[C@H](CC[C@@]1(C)O)[C@]1(C)C[C@@H](C)[C@@](O)(O1)[C@]1(C)CC[C@H](O1)[C@@H](O)[C@]1(O)O[C@H](C[C@@]2(O)O[C@H](CC[C@@H]2C)[C@@H](C)[C@H](O)C[C@@H]2O[C@H]([C@@H](C)C(O)=O)[C@@H](C)C[C@H]2C)[C@@H](C)C[C@H]1C	WWDHGOLBPBWCNJ-GXXSWWTOSA-N		chebi:59780	chebi:25384		cas	57760-36-8;	;patent	US4933364;	;pmid	7193017	1929322	94632	511789	3823605	7785984	956055	3572663	541267	28761	950314;	;formula	C48H84O14;	;reaxys	6262683
chebi:86473				sodium molybdate heptahydrate		InChI=1S/Mo.2Na.7H2O.4O/h;;;7*1H2;;;;/q;2*+1;;;;;;;;;;2*-1	sodium dioxido(dioxo)molybdenum--water (1/7)	O.O.O.O.O.O.O.[Na+].[Na+].[O-][Mo]([O-])(=O)=O	NPNNCIRCAHVPAZ-UHFFFAOYSA-N	332.02000	H14MoNa2O11	Na2MoO4.7H2O		chebi:36264		formula	H14MoNa2O11
chebi:107287				2-[2-(3,5-dimethyl-1-pyrazolyl)ethyl]-4-thiophen-2-ylthiazole		RAONHHVSFVIECY-UHFFFAOYSA-N	289.422	CC1=CC(=NN1CCC2=NC(=CS2)C3=CC=CS3)C	InChI=1S/C14H15N3S2/c1-10-8-11(2)17(16-10)6-5-14-15-12(9-19-14)13-4-3-7-18-13/h3-4,7-9H,5-6H2,1-2H3	C14H15N3S2				lincs	LSM-18641;	;formula	C14H15N3S2
chebi:115102				N-methyl-N-[5-(3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3-pyridinecarboxamide		C14H11N5OS	InChI=1S/C14H11N5OS/c1-19(13(20)11-5-3-7-16-9-11)14-18-17-12(21-14)10-4-2-6-15-8-10/h2-9H,1H3	CN(C1=NN=C(S1)C2=CN=CC=C2)C(=O)C3=CN=CC=C3	FASDLJZKZQRXCL-UHFFFAOYSA-N	297.337		chebi:25529		lincs	LSM-26563;	;formula	C14H11N5OS
chebi:118267				N-[(2R,3R,6S)-6-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1,3-benzodioxole-5-carboxamide		450.485	C25H26N2O6	C1C(CC2=CC=CC=C21)NC(=O)C[C@H]3C=C[C@H]([C@@H](O3)CO)NC(=O)C4=CC5=C(C=C4)OCO5	InChI=1S/C25H26N2O6/c28-13-23-20(27-25(30)17-5-8-21-22(11-17)32-14-31-21)7-6-19(33-23)12-24(29)26-18-9-15-3-1-2-4-16(15)10-18/h1-8,11,18-20,23,28H,9-10,12-14H2,(H,26,29)(H,27,30)/t19-,20-,23+/m1/s1	MSTFBRZSUKBDPT-VIZSFHNOSA-N				lincs	LSM-29716;	;formula	C25H26N2O6
chebi:85466				O-acryloyl-L-carnitine		215.24630	YUCNWOKTRWJLGY-MRVPVSSYSA-N	InChI=1S/C10H17NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h5,8H,1,6-7H2,2-4H3/t8-/m1/s1	C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)C=C	C10H17NO4	(3R)-3-(acryloyloxy)-4-(trimethylazaniumyl)butanoate		chebi:75659		formula	C10H17NO4
chebi:33189				hydrazonomalononitrile		94.07494	NC-C(=NNH2)-CN	NYVGCXQGEYONIC-UHFFFAOYSA-N	C3H2N4	carbonohydrazonoyl dicyanide	InChI=1S/C3H2N4/c4-1-3(2-5)7-6/h6H2	NN=C(C#N)C#N		chebi:18379		beilstein	1903731;	;formula	C3H2N4
chebi:114097				N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide		490.614	CCC(=O)N(C)C[C@@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=C(C=C3)OC)[C@@H](C)CO)C	InChI=1S/C25H34N2O6S/c1-6-25(29)26(4)15-23-17(2)14-27(18(3)16-28)34(30,31)24-12-9-20(13-22(24)33-23)19-7-10-21(32-5)11-8-19/h7-13,17-18,23,28H,6,14-16H2,1-5H3/t17-,18-,23+/m0/s1	C25H34N2O6S	JVFXTLNLNPGAHH-IUKKYPGJSA-N		chebi:51683		lincs	LSM-25529;	;formula	C25H34N2O6S
chebi:109096				2-[[4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenyl-2-imidazolyl]thio]-N-(5-methyl-3-isoxazolyl)acetamide		448.496	CC1=CC(=NO1)NC(=O)CSC2=NC(=CC3=CC=C(C=C3)OC)C(=O)N2C4=CC=CC=C4	LYBGHJWHZSMJAA-UHFFFAOYSA-N	InChI=1S/C23H20N4O4S/c1-15-12-20(26-31-15)25-21(28)14-32-23-24-19(13-16-8-10-18(30-2)11-9-16)22(29)27(23)17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,25,26,28)	C23H20N4O4S				lincs	LSM-20494;	;formula	C23H20N4O4S
chebi:122880				2-[(1S,3R,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C24H33N3O5/c28-13-21-23-19(10-17(31-21)11-22(29)25-12-14-5-6-14)18-9-16(7-8-20(18)32-23)27-24(30)26-15-3-1-2-4-15/h7-9,14-15,17,19,21,23,28H,1-6,10-13H2,(H,25,29)(H2,26,27,30)/t17-,19-,21+,23+/m1/s1	ZRCRXWGBTMXJDJ-YZBYQZESSA-N	C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5CC5	443.537	C24H33N3O5				lincs	LSM-34323;	;formula	C24H33N3O5
chebi:49126				2-deoxy-2-fluoro-D-glucopyranose		ZCXUVYAZINUVJD-IVMDWMLBSA-N	2-deoxy-2-fluoro-D-glucopyranose	182.14694	InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6?/m1/s1	OC[C@H]1OC(O)[C@H](F)[C@@H](O)[C@@H]1O	C6H11FO5		chebi:49137	chebi:49140		beilstein	1680749;	;formula	C6H11FO5
chebi:9016				arsphenamine		Salvarsan	Ehrlich 606	Arsphenamine	4,4'-(diarsene-1,2-diyl)bis(2-aminophenol) dihydrochloride	[Cl-].[Cl-].[NH3+]c1cc(ccc1O)[As]=[As]c1ccc(O)c([NH3+])c1	3,3'-(diarsene-1,2-diyl)bis(6-hydroxybenzenaminium) dichloride	6,6'-dihydroxy-3,3'-diarsene-1,2-diyldianilinium dichloride	InChI=1S/C12H12As2N2O2.2ClH/c15-9-5-7(1-3-11(9)17)13-14-8-2-4-12(18)10(16)6-8;;/h1-6,17-18H,15-16H2;2*1H	C12H12As2N2O2.2HCl	439.00044	4,4'-(1,2-diarsenediyl)bis(2-aminophenol) dihydrochloride	3,3'-diamino-4,4'-dihydroxyarsenobenzene dihydrochloride	4,4'-arsenobis(2-aminophenol) dihydrochloride	VLAXZGHHBIJLAD-UHFFFAOYSA-N	arsenphenolamine hydrochloride	C12H14As2Cl2N2O2				cas	139-93-5;	;kegg	C11744;	;gmelin	269938;	;formula	C12H12As2N2O2.2HCl	C12H14As2Cl2N2O2
chebi:122782				1-(3,5-dimethyl-4-isoxazolyl)-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		473.566	C24H35N5O5	TWDPSDBESUIWDD-VFCRVFHLSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C24H35N5O5/c1-14-11-28(5)15(2)13-33-20-9-8-18(10-19(20)23(30)29(6)12-21(14)32-7)25-24(31)26-22-16(3)27-34-17(22)4/h8-10,14-15,21H,11-13H2,1-7H3,(H2,25,26,31)/t14-,15-,21+/m0/s1		chebi:24995		lincs	LSM-34225;	;formula	C24H35N5O5
chebi:25478				naphthalenesulfonate		naphthalenesulfonates		chebi:22713		
chebi:23502				cyclosadol		cyclosadol		chebi:35348		formula	
chebi:53163				(3R)-3-hydroxy-12'-apo-beta-carotenol		InChI=1S/C25H36O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,23,26-27H,16-18H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t23-/m1/s1	(3R)-12'-apo-beta-caroten-3,12'-diol	XVQDCCGQSOTQBN-HEZGKBSMSA-N	C25H36O2	C\\C(CO)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C	368.55210				beilstein	6525829;	;formula	C25H36O2
chebi:88825				Valero-1,5-lactam		C8H17NOSi	C[Si](C)(C)N1CCCCC1=O	1-(trimethylsilyl)piperidin-2-one	171.312	InChI=1S/C8H17NOSi/c1-11(2,3)9-7-5-4-6-8(9)10/h4-7H2,1-3H3	PMQNJTKTWDVUNY-UHFFFAOYSA-N				hmdb	HMDB61932;	;formula	C8H17NOSi
chebi:23774				dihydrouridine		ZPTBLXKRQACLCR-XVFCMESISA-N	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1CCC(=O)NC1=O	246.21730	d	1-beta-D-ribofuranosylhydrouracil	InChI=1S/C9H14N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4,6-8,12,14-15H,1-3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1	5,6-dihydrouridine	C9H14N2O6	3,4-Dihydrouridine		chebi:27242		wikipedia	Dihydrouridine;	;hmdb	HMDB00497;	;formula	C9H14N2O6;	;cas	5627-05-4;	;patent	WO2005112635	US5968914	US5652358	US4990499	US4210638	EP287128	US5624824	US4017606	US4894364;	;pmid	8604341	12003496	3512560	19488969	4910242	2817393	8555190	9417777	5139934	21628433	2692708	5572899	8774907	8299222	19139092	5133096	22123979	5640373	2283377;	;reaxys	28807
chebi:8420				Pro-Xaa		Pro-Xaa	OC(=O)[C@H]([*])NC(=O)[C@@H]1CCCN1	171.174	C7H11N2O3R				kegg	C01446;	;formula	C7H11N2O3R
chebi:69652				Lonijaposide N		PJIVLFIKRZQZOE-URGZVSNXSA-N	InChI=1S/C26H33NO11/c1-3-16-17(9-8-15-6-4-10-27(12-15)11-5-7-20(29)30)18(24(34)35-2)14-36-25(16)38-26-23(33)22(32)21(31)19(13-28)37-26/h3-4,6,8-10,12,14,16-17,19,21-23,25-26,28,31-33H,1,5,7,11,13H2,2H3/b9-8+/t16-,17+,19-,21-,22+,23-,25+,26+/m1/s1	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\\C=C\\c2ccc[n+](CCCC([O-])=O)c2)[C@H]1C=C)C(=O)OC	535.54030	C26H33NO11				pmid	21942812;	;formula	C26H33NO11
chebi:52947				YoYo-1(4+)		C49H58N6O2	YoYo-1 tetracation	763.02380	2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzoxazol-3-ium)	1,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]quinolinium}	HVBLAWIIVRQTOV-UHFFFAOYSA-N	YoYo-1 cation	[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Oc4ccccc4N3C)c3ccccc23)c2ccccc12	InChI=1S/C49H58N6O2/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3/q+4		chebi:35267		formula	C49H58N6O2
chebi:116508				2-[(6-chloro-4-ethyl-2-oxo-1-benzopyran-7-yl)oxy]propanoic acid		CCC1=CC(=O)OC2=CC(=C(C=C12)Cl)OC(C)C(=O)O	C14H13ClO5	WSENSGWXVHWIOS-UHFFFAOYSA-N	InChI=1S/C14H13ClO5/c1-3-8-4-13(16)20-11-6-12(10(15)5-9(8)11)19-7(2)14(17)18/h4-7H,3H2,1-2H3,(H,17,18)	296.703				lincs	LSM-27963;	;formula	C14H13ClO5
chebi:89701				Glutamyl-Cysteine		E-C Dipeptide	InChI=1S/C8H14N2O5S/c9-4(1-2-6(11)12)7(13)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,13)(H,11,12)(H,14,15)/p-1	C8H13N2O5S	Glu-Cys	PABVKUJVLNMOJP-UHFFFAOYSA-M	N(C(=O)C(N)CCC(=O)[O-])C(CS)C(O)=O	249.266	Glutamylcysteine	Glutamate-Cysteine dipeptide	L-Glutamyl-L-Cysteine	4-amino-4-[(1-carboxy-2-sulfanylethyl)carbamoyl]butanoate	Glutamate Cysteine dipeptide	EC dipeptide		chebi:16670		hmdb	HMDB28816;	;pmid	20304971	11375680	11409938	19897216	7795391	7757112	3349053	11000102	10594104	10491589	11679064	9515913	15180996	15812837	10944424	19590857;	;formula	C8H13N2O5S
chebi:96361				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		InChI=1S/C23H35N5O5S/c1-17-7-9-21(10-8-17)34(31,32)26(4)14-22-18(2)13-27(19(3)15-29)23(30)6-5-11-28-20(16-33-22)12-24-25-28/h7-10,12,18-19,22,29H,5-6,11,13-16H2,1-4H3/t18-,19+,22+/m0/s1	C23H35N5O5S	PBQVTRJHSYIUGU-NNMXDRDESA-N	493.621	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO		chebi:24995		lincs	LSM-7740;	;formula	C23H35N5O5S
chebi:97227				3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]urea		495.609	InChI=1S/C24H34FN3O5S/c1-17-10-12-20(13-11-17)34(31,32)27(4)15-23(33-5)18(2)14-28(19(3)16-29)24(30)26-22-9-7-6-8-21(22)25/h6-13,18-19,23,29H,14-16H2,1-5H3,(H,26,30)/t18-,19-,23+/m1/s1	CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@@H]([C@H](C)CN([C@H](C)CO)C(=O)NC2=CC=CC=C2F)OC	IMMALVOVYMCCKV-PWHSHALESA-N	C24H34FN3O5S		chebi:35358		lincs	LSM-8606;	;formula	C24H34FN3O5S
chebi:59258				N-hydroxy-alpha-amino-acid anion		N-hydroxy-alpha-amino-acid anions		chebi:33558		
chebi:74917		chebi:75206		1-acyl-2-oleoyl-sn-glycero-3-phosphate(2-)		C22H38O8PR	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])([O-])=O	1-acyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate	1-acyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate(2-)		chebi:58608		formula	C22H38O8PR
chebi:59479				(R)-chlorphenesin		C9H11ClO3	MXOAEAUPQDYUQM-MRVPVSSYSA-N	(2R)-3-(4-chlorophenoxy)propane-1,2-diol	OC[C@@H](O)COc1ccc(Cl)cc1	(2R)-3-(p-chlorophenoxy)-1,2-propanediol	(2R)-3-(p-chlorophenoxy)propane-1,2-diol	202.63500	InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2/t8-/m1/s1	(2R)-3-(4-chlorophenoxy)-1,2-propanediol	(R)-glycerol alpha-p-chlorophenyl ether	(R)-p-chlorophenyl-alpha-glyceryl ether		chebi:3642		beilstein	6175744;	;reaxys	6175744;	;formula	C9H11ClO3
chebi:73283				CGS-21680		499.51970	2-(4-(2-Carboxyethyl)phenethylamino)-5'-N-ethylcarboxamidoadenosine	CGS 21680	CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12	InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1	PAOANWZGLPPROA-RQXXJAGISA-N	4-(2-((6-Amino-9-(N-ethyl-beta-D-ribofuranuronamidosyl)-9H-purin-2-yl)amino)ethyl)benzenepropanoic acid	3-{4-[2-({6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl]-9H-purin-2-yl}amino)ethyl]phenyl}propanoic acid	C23H29N7O6		chebi:35735	chebi:22260	chebi:25384		cas	120225-54-9;	;wikipedia	CGS-21680;	;pmid	22749927	23326596	21898173	20971164	23597562	21756897	22104008	23288107	21765105	23301633;	;formula	C23H29N7O6;	;reaxys	3641320
chebi:77252				1,2-diarachidonoyl-sn-glycero-3-phosphate		GDYHKPCXCBYUMI-UUSMYCRBSA-N	(2R)-3-(phosphonooxy)propane-1,2-diyl (5Z,8Z,11Z,14Z,5'Z,8'Z,11'Z,14'Z)bis-icosa-5,8,11,14-tetraenoate	744.97690	1,2-di(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphate	1,2-di(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphate	InChI=1S/C43H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,41H,3-10,15-16,21-22,27-28,33-40H2,1-2H3,(H2,46,47,48)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-/m1/s1	C43H69O8P	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC		chebi:75112		formula	C43H69O8P
chebi:62426				2-trans-abscisic acid		(2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid	JLIDBLDQVAYHNE-WEYXYWBQSA-N	264.31690	C15H20O4	InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+	CC(\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O	2-trans-ABA		chebi:62431		formula	C15H20O4
chebi:25342				methylsilanetriol		C[Si](O)(O)O	94.14204	CH6O3Si	trihydroxymethylsilane	InChI=1S/CH6O3Si/c1-5(2,3)4/h2-4H,1H3	ZJBHFQKJEBGFNL-UHFFFAOYSA-N	methylsilanetriol	methyltrihydroxysilane		chebi:26674		beilstein	1732789;	;um-bbd_compid	c0574;	;gmelin	404734;	;formula	CH6O3Si;	;cas	2445-53-6
chebi:103561				1-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		577.757	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	InChI=1S/C30H51N5O6/c1-19(2)31-29(38)33-24-12-13-26-25(15-24)28(37)35(22(6)18-36)16-21(5)27(17-34(8)30(39)32-20(3)4)40-14-10-9-11-23(7)41-26/h12-13,15,19-23,27,36H,9-11,14,16-18H2,1-8H3,(H,32,39)(H2,31,33,38)/t21-,22-,23+,27-/m1/s1	C30H51N5O6	HPPNONYMLIWSNI-IQXSCUCBSA-N		chebi:24995		lincs	LSM-14905;	;formula	C30H51N5O6
chebi:28922		chebi:8517	chebi:26326		prostaglandin F2beta		9beta,11alpha-PGF2a	Prostaglandin F2b	InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18+,19+/m0/s1	Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-,(5Z,9beta,11alpha,13E,15S)-	Prostaglandin F2-beta	Prostaglandin F2beta	9beta,11alpha-PGF2alpha	C20H34O5	(5Z,13E,15S)-9beta,11alpha,15-trihydroxyprosta-5,13-dien-1-oic acid	PXGPLTODNUVGFL-JZFBHDEDSA-N	5-Heptenoic acid, 7-[3,5-dihydroxy-2(3-hydroxy-1-octenyl)cyclopentyl]-, stereoisomer	[C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@@H](C[C@H]1O)O)C/C=C\\CCCC(O)=O	PGF2beta	354.482	PGF2b		chebi:36067		kegg	C02314;	;hmdb	HMDB01483;	;formula	C20H34O5;	;lipid_maps_instance	LMFA03010025;	;cas	4510-16-1;	;reaxys	2706866;	;pmid	1105694	364547	6184259	3781180	905571
chebi:68461				aldehydo-D-talose		GZCGUPFRVQAUEE-KAZBKCHUSA-N	D-talose	C6H12O6	aldehydo-D-talose	InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m1/s1	OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C=O	180.15590		chebi:28458		cas	2595-98-4;	;formula	C6H12O6
chebi:118264				N-[2-[(2S,5S,6S)-5-[[(3-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyridin-4-ylacetamide		InChI=1S/C22H27FN4O4/c23-16-2-1-3-17(13-16)26-22(30)27-19-5-4-18(31-20(19)14-28)8-11-25-21(29)12-15-6-9-24-10-7-15/h1-3,6-7,9-10,13,18-20,28H,4-5,8,11-12,14H2,(H,25,29)(H2,26,27,30)/t18-,19-,20+/m0/s1	430.473	C22H27FN4O4	CAUJNQQMPJLGLW-SLFFLAALSA-N	C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)CC2=CC=NC=C2)CO)NC(=O)NC3=CC(=CC=C3)F				lincs	LSM-29713;	;formula	C22H27FN4O4
chebi:89427				PC(24:1(15Z)/P-18:1(11Z))		PC(24:1n9/18:1n7)	PC(24:1w9/18:1w7)	1-Nervonoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphocholine	GPCho(42:2)	GPCho(24:1w9/18:1w7)	Phosphatidylcholine(24:1w9/18:1w7)	XUCRMKOOPPYQFN-JFKFTMGCSA-N	GPCho(24:1/18:1)	PC(24:1/18:1)	Lecithin	C(C(COC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O)O/C=C\\CCCCCCCC/C=C\\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C50H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)56-47-49(48-58-59(53,54)57-46-44-51(3,4)5)55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h17,19-20,22,42,45,49H,6-16,18,21,23-41,43-44,46-48H2,1-5H3/b19-17-,22-20-,45-42-	GPCho(24:1n9/18:1n7)	854.275	Phosphatidylcholine(24:1n9/18:1n7)	Phosphatidylcholine(42:2)	C50H96NO7P	Phosphatidylcholine(24:1/18:1)	PC aa C42:2	PC(42:2)	trimethyl[2-({2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-3-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato}oxy)ethyl]azanium		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08819;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H96NO7P;	;pmid	24023812
chebi:109724				5-(2-furanyl)cyclohexane-1,3-dione		178.185	C10H10O3	C1C(CC(=O)CC1=O)C2=CC=CO2	FYLTVHCMIYGVPZ-UHFFFAOYSA-N	InChI=1S/C10H10O3/c11-8-4-7(5-9(12)6-8)10-2-1-3-13-10/h1-3,7H,4-6H2		chebi:67265		lincs	LSM-21152;	;formula	C10H10O3
chebi:99429				2-[(1S,3R,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		C29H28FN3O7	549.548	QUTKLMAKSFRFCA-XZTJJTLLSA-N	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	InChI=1S/C29H28FN3O7/c30-21-3-1-2-4-22(21)33-29(36)32-17-6-8-23-19(10-17)20-11-18(39-26(14-34)28(20)40-23)12-27(35)31-13-16-5-7-24-25(9-16)38-15-37-24/h1-10,18,20,26,28,34H,11-15H2,(H,31,35)(H2,32,33,36)/t18-,20-,26+,28+/m1/s1				lincs	LSM-10808;	;formula	C29H28FN3O7
chebi:13115				L-gulonate		Gulonate	195.14730	OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O	L-gulonate	InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5-/m0/s1	L-Gulonate	C6H11O7	RGHNJXZEOKUKBD-QTBDOELSSA-M		chebi:24461		kegg	C00800;	;formula	C6H11O7
chebi:120677				N-[[1-[3-(4-methylphenoxy)propyl]-3-indolyl]methylideneamino]carbamic acid ethyl ester		CCOC(=O)NN=CC1=CN(C2=CC=CC=C21)CCCOC3=CC=C(C=C3)C	379.453	AYSNRNQSZBVSDS-UHFFFAOYSA-N	InChI=1S/C22H25N3O3/c1-3-27-22(26)24-23-15-18-16-25(21-8-5-4-7-20(18)21)13-6-14-28-19-11-9-17(2)10-12-19/h4-5,7-12,15-16H,3,6,13-14H2,1-2H3,(H,24,26)	C22H25N3O3				lincs	LSM-32119;	;formula	C22H25N3O3
chebi:94826				2-[(1S,2S,3R,4S,5S,6R)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine		DLNWBHHJUACHNB-SNGKZNBCSA-N	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H]([C@@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O.C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H]([C@@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O	1167.182	InChI=1S/2C21H41N7O12/c2*1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h2*5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t2*5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+/m00/s1	C42H82N14O24				lincs	LSM-6038;	;formula	C42H82N14O24
chebi:92138				3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)-oxomethyl]-2-propenenitrile		C16H11NO5	InChI=1S/C16H11NO5/c17-8-11(5-9-1-3-12(18)14(20)6-9)16(22)10-2-4-13(19)15(21)7-10/h1-7,18-21H	297.263	CANOJKGQDCJDOX-UHFFFAOYSA-N	C1=CC(=C(C=C1C=C(C#N)C(=O)C2=CC(=C(C=C2)O)O)O)O		chebi:23086		lincs	LSM-2154;	;formula	C16H11NO5
chebi:6540				Loroglossol		256.297	COc1cc2CCc3cccc(O)c3-c2c(OC)c1	Loroglossol	C16H16O3	InChI=1S/C16H16O3/c1-18-12-8-11-7-6-10-4-3-5-13(17)15(10)16(11)14(9-12)19-2/h3-5,8-9,17H,6-7H2,1-2H3	HCZUQCKKYRIEGM-UHFFFAOYSA-N				cas	41060-06-4;	;kegg	C10267;	;knapsack	C00002888;	;formula	C16H16O3
chebi:86053				18-hydroxyoleoyl-CoA		C39H68N7O18P3S	InChI=1S/C39H68N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,26-28,32-34,38,47,50-51H,5-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b4-3-/t28-,32-,33-,34+,38-/m1/s1	(9Z)-18-hydroxyoctadec-9-enoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(9Z)-18-hydroxyoctadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(9Z)-18-hydroxyoctadecenoyl-coenzyme A	(9Z)-18-hydroxyoctadecenoyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC\\C=C/CCCCCCCCO	MQACSUXWIYYZAK-UTNXWDCOSA-N	18-hydroxyoleoyl-coenzyme A	(9Z)-18-hydroxyoctadec-9-enoyl-CoA	1047.98000		chebi:33184	chebi:51006	chebi:85212		metacyc	CPD-17370;	;formula	C39H68N7O18P3S
chebi:4950				Evoprenine		C20H21NO4	339.386	Evoprenine	SKJRDJBAXQXFJY-UHFFFAOYSA-N	InChI=1S/C20H21NO4/c1-12(2)9-10-25-16-11-15-17(19(23)20(16)24-4)18(22)13-7-5-6-8-14(13)21(15)3/h5-9,11,23H,10H2,1-4H3	COc1c(OCC=C(C)C)cc2n(C)c3ccccc3c(=O)c2c1O				cas	16584-45-5;	;kegg	C10666;	;knapsack	C00002156;	;formula	C20H21NO4
chebi:99151				N-[(2S,4aR,12aR)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@@H](CC[C@H](O3)CC(=O)NCC4=CC(=CC=C4)F)N(C2=O)C	BYJFOJVMGKORHN-FJIJXJHWSA-N	497.560	InChI=1S/C27H32FN3O5/c1-3-5-25(32)30-19-8-11-23-21(13-19)27(34)31(2)22-10-9-20(36-24(22)16-35-23)14-26(33)29-15-17-6-4-7-18(28)12-17/h4,6-8,11-13,20,22,24H,3,5,9-10,14-16H2,1-2H3,(H,29,33)(H,30,32)/t20-,22+,24-/m0/s1	C27H32FN3O5				lincs	LSM-10530;	;formula	C27H32FN3O5
chebi:119849				2-(1,3-dioxo-2-isoindolyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide		CC1=C2C(=CC=C1)SC(=N2)NC(=O)CN3C(=O)C4=CC=CC=C4C3=O	MDNSDWBRMYCHDV-UHFFFAOYSA-N	351.381	InChI=1S/C18H13N3O3S/c1-10-5-4-8-13-15(10)20-18(25-13)19-14(22)9-21-16(23)11-6-2-3-7-12(11)17(21)24/h2-8H,9H2,1H3,(H,19,20,22)	C18H13N3O3S		chebi:82851		lincs	LSM-31293;	;formula	C18H13N3O3S
chebi:114110				3-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		InChI=1S/C32H39N3O7S/c1-21-16-35(22(2)19-36)43(38,39)31-12-10-25(24-7-6-8-26(14-24)32(37)33(3)4)15-29(31)42-30(21)18-34(5)17-23-9-11-27-28(13-23)41-20-40-27/h6-15,21-22,30,36H,16-20H2,1-5H3/t21-,22+,30-/m0/s1	C32H39N3O7S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	MYWSUSXCAZFZDP-ZQLNOWDWSA-N	609.735				lincs	LSM-25542;	;formula	C32H39N3O7S
chebi:15374		chebi:10740	chebi:12053		4a-hydroxytetrahydrobiopterin		4a-hydroxytetrahydrobiopterin	(6R)-6-(L-erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin	4a-Hydroxy-5,6,4,8-tetrahydrobiopterin	CC(O)C(O)C1CNC2=NC(N)=NC(=O)C2(O)N1	2-amino-6-(1,2-dihydroxypropyl)-4a-hydroxy-5,6,7,8-tetrahydropteridin-4(4aH)-one	InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)	257.24670	C9H15N5O4	KJKIEFUPAPPGBC-UHFFFAOYSA-N				cas	70110-58-6;	;kegg	C15522;	;formula	C9H15N5O4
chebi:94275				4,6-dimethyl-N-phenyl-2-quinolinamine		CC1=CC2=C(C=C1)N=C(C=C2C)NC3=CC=CC=C3	InChI=1S/C17H16N2/c1-12-8-9-16-15(10-12)13(2)11-17(19-16)18-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,18,19)	BFOWTYGBWYCXKR-UHFFFAOYSA-N	C17H16N2	248.323				lincs	LSM-4902;	;formula	C17H16N2
chebi:74031				3-sulfopropanoic acid		InChI=1S/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)	C3H6O5S	3-sulfopropanoic acid	OC(=O)CCS(O)(=O)=O	154.14200	OURSFPZPOXNNKX-UHFFFAOYSA-N		chebi:38031		cas	6306-41-8;	;reaxys	1706376;	;formula	C3H6O5S
chebi:29261				phosphonous acid		hydridodihydroxidophosphorus	65.99638	H2PHO2	[PH(OH)2]	phosphonous acid	H3O2P	InChI=1S/H3O2P/c1-3-2/h1-3H	[H]P(O)O	XRBCRPZXSCBRTK-UHFFFAOYSA-N				formula	H3O2P
chebi:101595				2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-(2-pyridin-4-ylethyl)acetamide		InChI=1S/C22H28N4O4/c27-15-20-19(26-22(29)13-17-3-1-2-9-24-17)5-4-18(30-20)14-21(28)25-12-8-16-6-10-23-11-7-16/h1-3,6-7,9-11,18-20,27H,4-5,8,12-15H2,(H,25,28)(H,26,29)/t18-,19+,20-/m0/s1	C1C[C@H]([C@@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)CC3=CC=CC=N3	412.483	GUCCOCGWZUYAMY-ZCNNSNEGSA-N	C22H28N4O4				lincs	LSM-12958;	;formula	C22H28N4O4
chebi:111041				N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylmethanesulfonamide		InChI=1S/C25H43N3O6S/c1-18-15-28(19(2)17-29)25(30)22-14-21(26(4)5)11-12-23(22)34-20(3)10-8-9-13-33-24(18)16-27(6)35(7,31)32/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19-,20+,24-/m0/s1	513.692	ORDOAKKGIRZCMJ-KTIHBUSBSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	C25H43N3O6S		chebi:24995		lincs	LSM-22484;	;formula	C25H43N3O6S
chebi:114235				N-(2-furanylmethyl)-N'-[4-methyl-2-(4-methyl-1-piperazinyl)-6-quinolinyl]butanediamide		SEUNNIKTRAVCDH-UHFFFAOYSA-N	435.520	InChI=1S/C24H29N5O3/c1-17-14-22(29-11-9-28(2)10-12-29)27-21-6-5-18(15-20(17)21)26-24(31)8-7-23(30)25-16-19-4-3-13-32-19/h3-6,13-15H,7-12,16H2,1-2H3,(H,25,30)(H,26,31)	C24H29N5O3	CC1=CC(=NC2=C1C=C(C=C2)NC(=O)CCC(=O)NCC3=CC=CO3)N4CCN(CC4)C				lincs	LSM-25696;	;formula	C24H29N5O3
chebi:61858				beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc		NWNZKSDDFGKCQB-CPUHNLPISA-N	1072.96270	beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	InChI=1S/C40H68N2O31/c1-9(48)41-17-22(53)33(72-39-28(59)25(56)20(51)12(4-44)66-39)16(64-35(17)62)8-63-37-29(60)26(57)32(15(7-47)69-37)71-40-30(61)34(21(52)13(5-45)67-40)73-36-18(42-10(2)49)23(54)31(14(6-46)68-36)70-38-27(58)24(55)19(50)11(3-43)65-38/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36+,37-,38+,39+,40+/m1/s1	C40H68N2O31				pmid	18678667;	;formula	C40H68N2O31
chebi:44835		chebi:44834	chebi:41497		5-oxopyrrolidine-2-carbaldehyde		InChI=1S/C5H7NO2/c7-3-4-1-2-5(8)6-4/h3-4H,1-2H2,(H,6,8)/t4-/m0/s1	XBGYMVTXOUKXLG-BYPYZUCNSA-N	5-OXO-PYRROLIDINE-2-CARBALDEHYDE	113.11462	[H]N1C(=O)C([H])([H])C([H])([H])[C@@]1([H])C([H])=O	C5H7NO2	(2S)-5-oxopyrrolidine-2-carbaldehyde		chebi:74223		pdbechem	CGN;	;formula	113.11462	C5H7NO2
chebi:97673				1-[(2R,3S)-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea		DMFJOGMIMQDBLX-QZTZHPFYSA-N	InChI=1S/C25H34FN3O5/c1-17(12-29(18(2)15-30)25(31)27-21-8-6-20(26)7-9-21)24(32-4)14-28(3)13-19-5-10-22-23(11-19)34-16-33-22/h5-11,17-18,24,30H,12-16H2,1-4H3,(H,27,31)/t17-,18-,24-/m1/s1	C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)CC2=CC3=C(C=C2)OCO3)OC	475.554	C25H34FN3O5				lincs	LSM-9052;	;formula	C25H34FN3O5
chebi:93603				3-[(R)-[1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl]-hydroxymethyl]-2-methoxyphenol		359.435	COC1=C(C=CC=C1O)[C@@H](C2CCN(CC2)CCC3=CC=C(C=C3)F)O	DVDGOKMQDYFKFY-HXUWFJFHSA-N	C21H26FNO3	InChI=1S/C21H26FNO3/c1-26-21-18(3-2-4-19(21)24)20(25)16-10-13-23(14-11-16)12-9-15-5-7-17(22)8-6-15/h2-8,16,20,24-25H,9-14H2,1H3/t20-/m1/s1		chebi:51683		lincs	LSM-4059;	;formula	C21H26FNO3
chebi:100021				N-[(2R,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzenesulfonamide		ZIFILFAABSOBLR-WOEHHYBBSA-N	InChI=1S/C31H32FN3O6S/c1-34-27-11-10-24(17-30(36)35-14-13-20-5-2-3-6-21(20)18-35)41-29(27)19-40-28-12-9-23(16-26(28)31(34)37)33-42(38,39)25-8-4-7-22(32)15-25/h2-9,12,15-16,24,27,29,33H,10-11,13-14,17-19H2,1H3/t24-,27-,29-/m1/s1	C31H32FN3O6S	593.668	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)F)CC(=O)N5CCC6=CC=CC=C6C5				lincs	LSM-11400;	;formula	C31H32FN3O6S
chebi:80742				Coumatetralyl		292.32850	InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2	Oc1c(C2CCCc3ccccc23)c(=O)oc2ccccc12	C19H16O3	ULSLJYXHZDTLQK-UHFFFAOYSA-N				cas	5836-29-3;	;kegg	C16806;	;formula	C19H16O3
chebi:30639				hexacyanomolybdate(3-)		XMVPMWVCVJOBCF-UHFFFAOYSA-N	[Mo(CN)6](3-)	252.04464	C6MoN6	hexacyanidomolybdate(III)	N#C[Mo-3](C#N)(C#N)(C#N)(C#N)C#N	hexacyanidomolybdate(3-)	InChI=1S/6CN.Mo/c6*1-2;/q;;;;;;-3				gmelin	815243;	;molbase	323;	;formula	C6MoN6
chebi:128522				1-[(3aS,4S,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-4-ylethanone		C25H24FN3O2	417.476	InChI=1S/C25H24FN3O2/c26-21-4-2-1-3-18(21)17-5-6-22-20(14-17)25-19(23(15-30)28-22)9-12-29(25)24(31)13-16-7-10-27-11-8-16/h1-8,10-11,14,19,23,25,28,30H,9,12-13,15H2/t19-,23+,25-/m0/s1	C1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=CC=C4F)CO)C(=O)CC5=CC=NC=C5	FYKRKSAHPADLCF-CYSDGLOUSA-N				lincs	LSM-40076;	;formula	C25H24FN3O2
chebi:95525				(2S)-2-[(4R,5R)-8-(2-fluorophenyl)-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C27H32FN3O4S/c1-19-15-31(20(2)18-32)36(33,34)27-11-10-22(23-8-4-5-9-24(23)28)13-25(27)35-26(19)17-30(3)16-21-7-6-12-29-14-21/h4-14,19-20,26,32H,15-18H2,1-3H3/t19-,20+,26+/m1/s1	C27H32FN3O4S	513.626	JEPVQKOMBMDDOB-GOHWNWGWSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@H]1CN(C)CC4=CN=CC=C4)[C@@H](C)CO				lincs	LSM-6904;	;formula	C27H32FN3O4S
chebi:58325				1-ammonio-1-deoxy-scyllo-inositol 4-phosphate(1-)		AYESCHMRXGYEFV-CDRYSYESSA-M	258.14310	1-amino-1-deoxy-scyllo-inositol 4-phosphate	1-ammonio-1-deoxy-scyllo-inositol 4-phosphate anion	[NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O	1-azaniumyl-1-deoxy-scyllo-inositol 4- phosphate	InChI=1S/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/p-1/t1-,2-,3+,4+,5-,6-	C6H13NO8P				formula	C6H13NO8P
chebi:59085				alpha-D-Man-(1->6)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)		(GlcNAc)2(Man)2(PP-Dol)1	(C5H8)nC48H84N2O27P2		chebi:15926		kegg	G12702;	;formula	(C5H8)nC48H84N2O27P2
chebi:58745				UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronate		GZLIMKLKXDFTJR-LTMKHLKMSA-K	UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronate	InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t8-,10-,11-,12-,13+,14-,15+,16-,18-/m1/s1	CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O	uridine 5'-[3-(2,3-diacetamido-2,3-dideoxy-alpha-D-glucopyranuronosyl) diphosphate]	C19H25N4O18P2	659.36530				beilstein	11962414;	;pmid	18621892;	;formula	C19H25N4O18P2
chebi:108206				1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[1-(4-ethoxyphenyl)-2-imidazolyl]thio]ethanone		C22H23N3O2S	GLSCOAMPEHRJGF-UHFFFAOYSA-N	393.504	CCOC1=CC=C(C=C1)N2C=CN=C2SCC(=O)N3CCCC4=CC=CC=C43	InChI=1S/C22H23N3O2S/c1-2-27-19-11-9-18(10-12-19)24-15-13-23-22(24)28-16-21(26)25-14-5-7-17-6-3-4-8-20(17)25/h3-4,6,8-13,15H,2,5,7,14,16H2,1H3				lincs	LSM-19583;	;formula	C22H23N3O2S
chebi:119626				LSM-31072		InChI=1S/C24H33N3O4S/c1-5-8-20-10-11-24-22(13-20)31-23(16-26(4)15-21-9-6-7-12-25-21)18(2)14-27(19(3)17-28)32(24,29)30/h5-13,18-19,23,28H,14-17H2,1-4H3/t18-,19+,23-/m0/s1	OYGLGTZFOSPOAJ-YYDVJCTNSA-N	C24H33N3O4S	459.604	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)CC3=CC=CC=N3)C)[C@H](C)CO				lincs	LSM-31072;	;formula	C24H33N3O4S
chebi:84156				methyl palmitoleate		methyl palmitioleate	Methyl cis-hexadec-9-enoate	Methyl palmitoleinate	IZFGRAGOVZCUFB-HJWRWDBZSA-N	InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h8-9H,3-7,10-16H2,1-2H3/b9-8-	Methyl Z-9-hexadecenoate	C17H32O2	methyl (9Z)-hexadec-9-enoate	Methyl (Z)-hexadec-9-enoate	CCCCCC\\C=C/CCCCCCCC(=O)OC	Palmitoleic acid, methyl ester	cis-9-Hexadecenoic acid, methyl ester	(Z)-9-Hexadecenoic acid, methyl ester	268.43480	methyl (Z)-hexadec-9-enoate		chebi:4986		cas	1120-25-8;	;reaxys	1726111;	;formula	C17H32O2;	;pmid	24362891	24910303
chebi:61596				alpha-Neu5Ac-(2->3)-D-Gal		NeuAcalpha2-3Gal	(Gal)1 (Neu5Ac)1	3-O-(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-D-galactopyranose	GKHDMBQTTHCDCR-NBNYBFPBSA-N	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-D-galactose	alpha-D-N-acetylneuraminyl-(2->3)-D-galactose	C17H29NO14	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-D-galactopyranose	471.41050	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	InChI=1S/C17H29NO14/c1-5(21)18-9-6(22)2-17(16(28)29,31-13(9)10(24)7(23)3-19)32-14-11(25)8(4-20)30-15(27)12(14)26/h6-15,19-20,22-27H,2-4H2,1H3,(H,18,21)(H,28,29)/t6-,7+,8+,9+,10+,11-,12+,13+,14-,15?,17-/m0/s1	alpha-Neup5Ac-(2->3)-D-Galp				kegg	G00405;	;pmid	11294842	16707165	6208947;	;formula	C17H29NO14;	;reaxys	10403002
chebi:51032				epinastine		epinastine	249.31040	(+-)-epinastine	NC1=NCC2N1c1ccccc1Cc1ccccc21	WHWZLSFABNNENI-UHFFFAOYSA-N	epinastinum	3-amino-9,13b-dihydro-1H-dibenz(c,f)imidazo(1,5-a)azepine	InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)	C16H15N3	9,13b-dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine	epinastina				wikipedia	Epinastine;	;beilstein	3593307;	;kegg	D07900;	;formula	C16H15N3;	;drugbank	DB00751;	;cas	80012-43-7;	;patent	US4313931	GB2071095;	;reaxys	3593307
chebi:128027				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		519.612	LOSHTFMJKXKCOQ-SEPYTNNBSA-N	InChI=1S/C25H33N3O7S/c1-16-11-28(17(2)14-29)25(30)19-6-5-7-20(26-36(4,31)32)24(19)35-23(16)13-27(3)12-18-8-9-21-22(10-18)34-15-33-21/h5-10,16-17,23,26,29H,11-15H2,1-4H3/t16-,17-,23-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	C25H33N3O7S		chebi:35358		lincs	LSM-39583;	;formula	C25H33N3O7S
chebi:106994				1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		QSYAMXVABCSWEP-CPVANYHMSA-N	622.720	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F	C32H45F3N4O5	InChI=1S/C32H45F3N4O5/c1-21-18-39(22(2)20-40)30(41)27-17-26(37(4)5)14-15-28(27)44-23(3)9-7-8-16-43-29(21)19-38(6)31(42)36-25-12-10-24(11-13-25)32(33,34)35/h10-15,17,21-23,29,40H,7-9,16,18-20H2,1-6H3,(H,36,42)/t21-,22+,23-,29-/m1/s1		chebi:24995		lincs	LSM-18348;	;formula	C32H45F3N4O5
chebi:90901				protoasukamycin		protoasukamycin	VBCLNKLOMFDNGC-JMAMMSEDSA-N	C31H34N2O5	(2E,4E,6E)-7-cyclohexyl-N-(2-hydroxy-5-{(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)amino]-7-oxohepta-1,3,5-trien-1-yl}phenyl)hepta-2,4,6-trienamide	514.613	InChI=1S/C31H34N2O5/c34-26-19-18-24(15-7-2-4-11-17-30(38)33-31-27(35)20-21-28(31)36)22-25(26)32-29(37)16-10-3-1-6-12-23-13-8-5-9-14-23/h1-4,6-7,10-12,15-19,22-23,34-35H,5,8-9,13-14,20-21H2,(H,32,37)(H,33,38)/b3-1+,4-2+,12-6+,15-7+,16-10+,17-11+	C1(=CC=C(C=C1NC(/C=C/C=C/C=C/C2CCCCC2)=O)/C=C/C=C/C=C/C(NC=3C(CCC3O)=O)=O)O		chebi:33823	chebi:51751	chebi:3992	chebi:51689		metacyc	CPD-18765;	;pmid	23100742	15038738	20522559	23890006;	;formula	C31H34N2O5;	;reaxys	21442509
chebi:90515				3-(beta-D-galactosyl)-monododecanoyl-sn-glycerol		436.5369	monododecanoyl-3-O-beta-D-galactopyranosyl-sn-glycerol	dodecanoyl-3-beta-D-galactosyl-sn-glycerol	C21H40O9	O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC[C@@H](CO*)O*)O)O)O)CO	monododecanoyl-3-(beta-D-galactosyl)-sn-glycerol				pmid	17401110;	;formula	C21H40O9
chebi:84728				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc		C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose	MGSDFCKWGHNUSM-RFKFHQNZSA-N	alphaFuc(1-2)betaGal(1-3)GalNAc	529.48960	C20H35NO15	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine	InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12-,13+,14-,15-,16+,17+,18?,19-,20-/m0/s1	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-galactopyranose	alpha-L-Fucp-(1-2)-beta-D-Galp-(1-3)-D-GalpNAc	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-D-GalNAc				reaxys	19536487;	;formula	C20H35NO15;	;pmid	19695255
chebi:132975				grazoprevir		C38H50N6O9S	InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1	[C@@]1(C(NS(C2CC2)(=O)=O)=O)(C[C@H]1C=C)NC(=O)[C@H]3N4C[C@@H](C3)OC5=C(CCCCC[C@H]6[C@@H](C6)OC(N[C@H](C4=O)C(C)(C)C)=O)N=C7C(=N5)C=C(C=C7)OC	(1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide	OBMNJSNZOWALQB-NCQNOWPTSA-N	grazoprevir	766.906	MK 5172		chebi:23003	chebi:35618	chebi:90852	chebi:24995		wikipedia	Grazoprevir;	;pmcid	PMC4135988;	;formula	C38H50N6O9S;	;cas	1350514-68-9;	;pmid	27091555	25266288	26849059	24727022	27403342	26926625	26682473	24666106	26938699	26532861	25467591	26353843	27291249	27123552	26818134	25467560	26423374	27418810	26943930	26933896;	;reaxys	19999739
chebi:104821				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C35H46N4O5	602.765	InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27-,33-/m0/s1	LFCBJIZGBQWHQM-KIAQLKRMSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-16184;	;formula	C35H46N4O5
chebi:33226				(Z)-cinnamyl alcohol		(2Z)-3-phenylprop-2-en-1-ol	(Z)-3-phenyl-2-propen-1-ol	OOCCDEMITAIZTP-DAXSKMNVSA-N	OC\\C=C/c1ccccc1	Z-cinnamyl alcohol	C9H10O	134.17510	InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4-		chebi:17177		beilstein	2204383;	;cas	4510-34-3;	;gmelin	1318534;	;formula	C9H10O
chebi:101346				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		HVPPUANJBVTFMA-RSUXDYMJSA-N	CCCNC(=O)C1=NC(=C2[C@@H](N(CC2=C1)[S@@](=O)C(C)(C)C)CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)F	C29H34FN3O3S	InChI=1S/C29H34FN3O3S/c1-5-14-31-28(35)24-17-22-18-33(37(36)29(2,3)4)25(13-15-34)26(22)27(32-24)21-8-6-7-20(16-21)19-9-11-23(30)12-10-19/h6-12,16-17,25,34H,5,13-15,18H2,1-4H3,(H,31,35)/t25-,37-/m0/s1	523.664				lincs	LSM-12711;	;formula	C29H34FN3O3S
chebi:105748				N-[4-(4-morpholinylmethyl)phenyl]-3-phenyl-2-propenamide		InChI=1S/C20H22N2O2/c23-20(11-8-17-4-2-1-3-5-17)21-19-9-6-18(7-10-19)16-22-12-14-24-15-13-22/h1-11H,12-16H2,(H,21,23)	C20H22N2O2	322.402	PJSTUIZLMYTBTM-UHFFFAOYSA-N	C1COCCN1CC2=CC=C(C=C2)NC(=O)C=CC3=CC=CC=C3		chebi:23247		lincs	LSM-17110;	;formula	C20H22N2O2
chebi:73288				CGP 12177		4-(3-tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one	UMQUQWCJKFOUGV-UHFFFAOYSA-N	Cgp-12177	279.33480	4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydro-2H-benzimidazol-2-one	InChI=1S/C14H21N3O3/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19)	Cgp 12177A	CC(C)(C)NCC(O)COc1cccc2[nH]c(=O)[nH]c12	C14H21N3O3		chebi:35618	chebi:35681		lincs	LSM-1474;	;formula	C14H21N3O3;	;cas	81047-99-6;	;patent	EP1938837;	;pmid	1671733	14757703	1671592	23597562	18589413	8771528	8745170	23066091	12717100;	;reaxys	753194
chebi:98561				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(2-phenylacetyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		C28H34N2O5	InChI=1S/C28H34N2O5/c31-23-16-30(28(33)12-19-6-2-1-3-7-19)25-11-10-24(35-26(25)18-34-17-23)15-27(32)29-22-13-20-8-4-5-9-21(20)14-22/h1-9,22-26,31H,10-18H2,(H,29,32)/t23-,24+,25-,26+/m1/s1	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)CC3=CC=CC=C3)O)O[C@@H]1CC(=O)NC4CC5=CC=CC=C5C4	478.581	JKLIXGQQXOXZKK-ZJSPYRCASA-N		chebi:22160		lincs	LSM-9940;	;formula	C28H34N2O5
chebi:30776		chebi:5702	chebi:24571	chebi:40213		hexanoic acid		CH3-[CH2]4-COOH	C6H12O2	C6:0	hexoic acid	6:0	n-hexanoic acid	1-pentanecarboxylic acid	CCCCCC(O)=O	n-hexoic acid	hexanoic acid	n-hexylic acid	Hexylic acid	pentylformic acid	Hexanoate	n-Caproic acid	caproic acid	FUZZWVXGSFPDMH-UHFFFAOYSA-N	116.15830	butylacetic acid	1-hexanoic acid	Pentanecarboxylic acid	InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)	HEXANOIC ACID	pentiformic acid	capronic acid	Hexanoic acid		chebi:39418	chebi:59554		wikipedia	Hexanoic_acid;	;pdbechem	6NA;	;kegg	C01585;	;formula	C6H12O2;	;lipid_maps_instance	LMFA01010006;	;cas	142-62-1;	;metacyc	HEXANOATE;	;knapsack	C00001218;	;pmid	10685018	1556177	24357269	24924750;	;beilstein	773837;	;hmdb	HMDB00535;	;ecmdb	ECMDB21229;	;gmelin	185066;	;ymdb	YMDB01424;	;reaxys	773837
chebi:50538				N-methyl-alpha-berbine		250.35814	[H][C@@]12Cc3ccccc3C[N+]1(C)CCc1ccccc21	C18H20N	YXEKXCPIKGSIDD-OYKVQYDMSA-N	InChI=1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19?/m0/s1	(13aS)-7-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolinium		chebi:35267		beilstein	6146911;	;formula	C18H20N
chebi:106232				(2R,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(3-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C21H27BrN4O3	InChI=1S/C21H27BrN4O3/c1-14-10-26(15(2)13-27)21(28)18-7-17(22)9-24-20(18)29-19(14)12-25(3)11-16-5-4-6-23-8-16/h4-9,14-15,19,27H,10-13H2,1-3H3/t14-,15+,19+/m1/s1	CNDBXNGNOXPHBO-VCBZYWHSSA-N	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)CC3=CN=CC=C3)Br)[C@@H](C)CO	463.368		chebi:35618		lincs	LSM-17593;	;formula	C21H27BrN4O3
chebi:64559				lysophosphatidylcholine 20:5		LysoPC(20:5)	LyPC(20:5)	lysophosphatidylcholine(20:5)	LPC(20:5)	C28H48NO7P	[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC	LPC 20:5	541.316833	PC 20:5_0.0		chebi:60479		pmid	19347970;	;formula	C28H48NO7P
chebi:103398				1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C32H49N5O5	583.763	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	YBLKRDGTGIUFGT-YDXRHMNESA-N	InChI=1S/C32H49N5O5/c1-22(2)34-32(40)35-27-10-11-29-28(17-27)31(39)37(24(4)21-38)18-23(3)30(41-16-8-7-9-25(5)42-29)20-36(6)19-26-12-14-33-15-13-26/h10-15,17,22-25,30,38H,7-9,16,18-21H2,1-6H3,(H2,34,35,40)/t23-,24+,25-,30+/m0/s1		chebi:24995		lincs	LSM-14742;	;formula	C32H49N5O5
chebi:51926				ethyl phenylcyanoacetate		ethyl cyano(phenyl)acetate	SXIRJEDGTAKGKU-UHFFFAOYSA-N	CCOC(=O)C(C#N)c1ccccc1	Ethyl 2-cyano-2-phenylacetate	189.21058	InChI=1S/C11H11NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3	Ethyl alpha-cyanophenylacetate	C11H11NO2	alpha-cyanobenzeneacetic acid, ethyl ester	Phenylcyanoacetic acid ethyl ester	Ethyl alpha-cyano-alpha-phenylacetate		chebi:23990	chebi:51890		beilstein	611232;	;cas	4553-07-5;	;reaxys	611232;	;formula	C11H11NO2
chebi:97678				2-[(2S,4aR,12aS)-8-(benzylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N,N-dimethylacetamide		CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NCC4=CC=CC=C4)CC(=O)N(C)C	IOGMTQBPALZMTJ-XKCSPQBFSA-N	480.557	C26H32N4O5	InChI=1S/C26H32N4O5/c1-29(2)24(31)14-19-10-11-21-23(35-19)16-34-22-12-9-18(13-20(22)25(32)30(21)3)28-26(33)27-15-17-7-5-4-6-8-17/h4-9,12-13,19,21,23H,10-11,14-16H2,1-3H3,(H2,27,28,33)/t19-,21+,23+/m0/s1		chebi:35618		lincs	LSM-9057;	;formula	C26H32N4O5
chebi:123426				N-[2-[2,4-dioxo-5-(3-pyridinylmethylidene)-3-thiazolidinyl]ethyl]-4-methylsulfonyl-3-nitrobenzamide		476.486	C19H16N4O7S2	CS(=O)(=O)C1=C(C=C(C=C1)C(=O)NCCN2C(=O)C(=CC3=CN=CC=C3)SC2=O)[N+](=O)[O-]	GIMQNYKJMCNDAX-UHFFFAOYSA-N	InChI=1S/C19H16N4O7S2/c1-32(29,30)16-5-4-13(10-14(16)23(27)28)17(24)21-7-8-22-18(25)15(31-19(22)26)9-12-3-2-6-20-11-12/h2-6,9-11H,7-8H2,1H3,(H,21,24)				lincs	LSM-34868;	;formula	C19H16N4O7S2
chebi:83607				(S)-fenticonazole nitrate		C24H21Cl2N3O4S	InChI=1S/C24H20Cl2N2OS.HNO3/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20;2-1(3)4/h1-14,17,24H,15-16H2;(H,2,3,4)/t24-;/m1./s1	518.41200	FJNRUWDGCVDXLU-GJFSDDNBSA-N	1-[(2S)-2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]-1H-imidazole nitrate	O[N+]([O-])=O.Clc1ccc([C@@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1				formula	C24H21Cl2N3O4S
chebi:76324				N-nitrosopiperidine		UWSDONTXWQOZFN-UHFFFAOYSA-N	C5H10N2O	N-nitrosohexahydropyridine	1-nitrosopiperidine	NO-Pip	O=NN1CCCCC1	114.14570	InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2		chebi:35803	chebi:18049		cas	100-75-4;	;kegg	C19284;	;pmid	19301245	21105252	19748591	11272112	7342373	148095	15328585	20651851	355103	132034	21860515;	;formula	C5H10N2O;	;reaxys	110253
chebi:106460				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C26H36N4O4/c1-6-25(31)28-21-9-10-23-22(12-21)26(32)29(4)16-24(33-5)18(2)14-30(19(3)17-34-23)15-20-8-7-11-27-13-20/h7-13,18-19,24H,6,14-17H2,1-5H3,(H,28,31)/t18-,19-,24+/m0/s1	LTXUUMGQLHONAZ-AXHZCLLHSA-N	C26H36N4O4	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C	468.589		chebi:24995		lincs	LSM-17819;	;formula	C26H36N4O4
chebi:89284				2-Dodecanone		184.319	LSKONYYRONEBKA-UHFFFAOYSA-N	2,3-Epoxypropyl Methanesulphonate	12-(2,3-Dihydroxycyclopentyl)-2-dodecanone	Methyl decyl ketone	Dodecanone-(2)	Decyl methyl ketone	dodecan-2-one	N-Decyl methyl ketone	InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h3-11H2,1-2H3	Dodecan-2-one	C12H24O	CCCCCCCCCCC(C)=O		chebi:17087		cas	6175-49-1;	;hmdb	HMDB31019;	;knapsack	C00029455;	;pmid	21970810	24421258;	;formula	C12H24O
chebi:62496				beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		1584.63400	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	C67H115N4O38R	(Gal)3 (Glc)1 (GlcNAc)3 (Cer)1		chebi:36640		kegg	G00077;	;pmid	429966;	;formula	C67H115N4O38R
chebi:34955				Rubrophen		Rubrophen	380.391	InChI=1S/C22H20O6/c1-26-19-10-13(4-7-16(19)23)22(14-5-8-17(24)20(11-14)27-2)15-6-9-18(25)21(12-15)28-3/h4-12,23-24H,1-3H3	C22H20O6	PXKHQWSDWIEGLZ-UHFFFAOYSA-N	COC1=CC(C=CC1=O)=C(c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1	4-[Bis(4-hydroxy-3-methoxyphenyl)methylene]-2-methoxy-2,5-cyclohexadien-1-one				cas	5664-34-6;	;kegg	C14612;	;formula	C22H20O6
chebi:69099				gancaonin I		InChI=1S/C21H22O5/c1-12(2)5-7-15-18(24-3)11-20-16(21(15)25-4)10-19(26-20)14-8-6-13(22)9-17(14)23/h5-6,8-11,22-23H,7H2,1-4H3	DKVBYQAVNNRVNN-UHFFFAOYSA-N	4-[4,6-dimethoxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol	C21H22O5	354.39640	COc1cc2oc(cc2c(OC)c1CC=C(C)C)-c1ccc(O)cc1O		chebi:35618		hmdb	HMDB38756;	;formula	C21H22O5;	;lipid_maps_instance	LMPK12160046;	;cas	126716-36-7;	;pmid	12127165	22074222;	;reaxys	3630169
chebi:110774				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C	InChI=1S/C26H35N5O5/c1-6-7-24(32)29-19-8-9-22-20(12-19)25(33)30(4)15-23(35-5)17(2)14-31(18(3)16-36-22)26(34)21-13-27-10-11-28-21/h8-13,17-18,23H,6-7,14-16H2,1-5H3,(H,29,32)/t17-,18+,23+/m1/s1	497.588	BHMAENWMFITTIK-STSQHVNTSA-N	C26H35N5O5		chebi:24995		lincs	LSM-22218;	;formula	C26H35N5O5
chebi:101962				LSM-13323		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H](C4=CC=CC=C4)OC)[C@H](C)CO	530.656	InChI=1S/C32H38N2O5/c1-22-18-34(23(2)20-35)31(36)28-17-11-10-16-27(28)26-15-9-8-14-25(26)21-39-29(22)19-33(3)32(37)30(38-4)24-12-6-5-7-13-24/h5-17,22-23,29-30,35H,18-21H2,1-4H3/t22-,23-,29+,30-/m1/s1	C32H38N2O5	DVGPQCDULGSEFB-ZDEDIGJLSA-N		chebi:22160		lincs	LSM-13323;	;formula	C32H38N2O5
chebi:108593				5-[2-(4-methoxyphenyl)ethenyl]benzene-1,3-diol		IHVRWFJGOIWMGC-UHFFFAOYSA-N	C15H14O3	242.270	InChI=1S/C15H14O3/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h2-10,16-17H,1H3	COC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)O)O				lincs	LSM-19974;	;formula	C15H14O3
chebi:82969				gamma-Glu-Tyr		InChI=1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)/t10-,11-/m0/s1	VVLXCWVSSLFQDS-QWRGUYRKSA-N	gamma-glutamyltyrosine	310.303	C14H18N2O6	L-gamma-glutamyl-L-tyrosine	C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)O)N)CC=1C=CC(=CC1)O)O		chebi:46761		hmdb	HMDB11741;	;pmid	24498130	1263081	7791632;	;formula	C14H18N2O6
chebi:84659				triacylglycerol 54:3		884.7833	C57H104O6	TAG 54:3	[*]C(=O)OCC(COC([*])=O)OC([*])=O	TG(54:3)		chebi:17855		formula	C57H104O6
chebi:66117				jaspamide O		C[C@H]1C[C@@H](C)\\C=C(C)\\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(=O)c2ccccc2N)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1	BPHLRINTBGJQFP-BEZABZTFSA-N	634.76230	C35H46N4O7	InChI=1S/C35H46N4O7/c1-20-15-21(2)17-23(4)46-32(42)18-29(25-11-13-26(40)14-12-25)38-34(44)30(19-31(41)27-9-7-8-10-28(27)36)39(6)35(45)24(5)37-33(43)22(3)16-20/h7-15,21-24,29-30,40H,16-19,36H2,1-6H3,(H,37,43)(H,38,44)/b20-15+/t21-,22-,23-,24-,29+,30+/m0/s1	(4R,7R,10S,13S,15E,17R,19S)-7-[2-(2-aminophenyl)-2-oxoethyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone		chebi:35213		reaxys	18837685;	;formula	C35H46N4O7
chebi:97170				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		C24H27FN2O6	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=C4F	458.480	InChI=1S/C24H27FN2O6/c1-31-13-23(30)27-15-6-7-20-17(8-15)18-9-16(32-21(12-28)24(18)33-20)10-22(29)26-11-14-4-2-3-5-19(14)25/h2-8,16,18,21,24,28H,9-13H2,1H3,(H,26,29)(H,27,30)/t16-,18+,21+,24-/m1/s1	QLCUJBUUXYDXPU-HZKUWNQRSA-N				lincs	LSM-8549;	;formula	C24H27FN2O6
chebi:113376				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester		C24H35N5O6	InChI=1S/C24H35N5O6/c1-17-13-28(18(2)15-30)23(31)6-5-11-29-19(12-25-26-29)16-34-22(17)14-27(3)24(32)35-21-9-7-20(33-4)8-10-21/h7-10,12,17-18,22,30H,5-6,11,13-16H2,1-4H3/t17-,18+,22-/m0/s1	489.566	DYYSINDAYMXOAQ-SVMVAKDDSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)[C@H](C)CO		chebi:24995		lincs	LSM-24786;	;formula	C24H35N5O6
chebi:102852				N-[(3-fluorophenyl)methyl]-2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]acetamide		C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCC2=CC(=CC=C2)F)CO)NC(=O)CN3CCOCC3	InChI=1S/C21H30FN3O5/c22-16-3-1-2-15(10-16)12-23-20(27)11-17-4-5-18(19(14-26)30-17)24-21(28)13-25-6-8-29-9-7-25/h1-3,10,17-19,26H,4-9,11-14H2,(H,23,27)(H,24,28)/t17-,18+,19+/m1/s1	ZEQYNXCYKJRRAG-QYZOEREBSA-N	C21H30FN3O5	423.479		chebi:22475		lincs	LSM-14198;	;formula	C21H30FN3O5
chebi:117877				4-(dimethylamino)-N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C	InChI=1S/C29H50N4O5/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-28(35)12-10-15-31(4)5)13-14-26(25)38-23(3)11-8-9-16-37-27(21)19-32(6)7/h13-14,17,21-23,27,34H,8-12,15-16,18-20H2,1-7H3,(H,30,35)/t21-,22+,23-,27+/m0/s1	C29H50N4O5	LTGDTYHJVMKPBL-NBCVKUGOSA-N	534.732		chebi:24995		lincs	LSM-29326;	;formula	C29H50N4O5
chebi:109414				3-(benzenesulfonyl)-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide		YYLALWXEJOYRET-UHFFFAOYSA-N	CC(CS(=O)(=O)C1=CC=CC=C1)(C(=O)NC2=CC=CC(=C2)C(F)(F)F)O	387.375	InChI=1S/C17H16F3NO4S/c1-16(23,11-26(24,25)14-8-3-2-4-9-14)15(22)21-13-7-5-6-12(10-13)17(18,19)20/h2-10,23H,11H2,1H3,(H,21,22)	C17H16F3NO4S				lincs	LSM-20812;	;formula	C17H16F3NO4S
chebi:109138				4-(5-bromo-2-thiophenyl)-6-methyl-2-(1-pyrrolyl)pyrimidine		320.209	DMIQCCQPGJOZFK-UHFFFAOYSA-N	CC1=NC(=NC(=C1)C2=CC=C(S2)Br)N3C=CC=C3	C13H10BrN3S	InChI=1S/C13H10BrN3S/c1-9-8-10(11-4-5-12(14)18-11)16-13(15-9)17-6-2-3-7-17/h2-8H,1H3				lincs	LSM-20536;	;formula	C13H10BrN3S
chebi:105982				LSM-17343		C1C2C=CC1C3C2C(=O)N(C3=O)CC(=O)NCC4=CC5=C(C=C4)OCO5	GEBVUAMEWLBPIB-UHFFFAOYSA-N	InChI=1S/C19H18N2O5/c22-15(20-7-10-1-4-13-14(5-10)26-9-25-13)8-21-18(23)16-11-2-3-12(6-11)17(16)19(21)24/h1-5,11-12,16-17H,6-9H2,(H,20,22)	354.357	C19H18N2O5				lincs	LSM-17343;	;formula	C19H18N2O5
chebi:97613				(2R,3S,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-(pyridine-3-carbonyl)azetidine-2-carbonitrile		411.429	C25H18FN3O2	InChI=1S/C25H18FN3O2/c26-21-6-2-1-4-18(21)10-7-17-8-11-19(12-9-17)24-22(14-27)29(23(24)16-30)25(31)20-5-3-13-28-15-20/h1-6,8-9,11-13,15,22-24,30H,16H2/t22-,23+,24-/m0/s1	C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4=CN=CC=C4)CO)F	NFTCJLSEEOPUCW-VXNXHJTFSA-N				lincs	LSM-8992;	;formula	C25H18FN3O2
chebi:70504				16-epivincamine		354.44270	[H][C@]12N3CCC[C@@]1(CC)C[C@@](O)(C(=O)OC)n1c2c(CC3)c2ccccc12	RXPRRQLKFXBCSJ-HLAWJBBLSA-N	Epivincamine	C21H26N2O3	Methyl(3alpha,14alpha,16alpha)-14,15-dihydro-14-hydroxyeburnamenine-14-carboxylate	InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21-/m1/s1				lincs	LSM-6687;	;chemidplus	0006835990;	;formula	C21H26N2O3;	;pmid	21043460
chebi:5961				Iresinin I		GTTSBGCXUNBAOH-ZQHVOMFASA-N	Iresinin I	C[C@@](O)(CC(O)=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)\\[N+](=C/C=C4C[C@H](NC(=C\\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O	870.720	InChI=1S/C36H42N2O23/c1-36(56,9-21(40)41)10-22(42)57-11-20-23(43)25(45)29(61-34-27(47)24(44)26(46)28(60-34)33(54)55)35(59-20)58-19-7-13-6-17(32(52)53)38(16(13)8-18(19)39)3-2-12-4-14(30(48)49)37-15(5-12)31(50)51/h2-4,7-8,15,17,20,23-29,34-35,43-47,56H,5-6,9-11H2,1H3,(H6,39,40,41,48,49,50,51,52,53,54,55)/t15-,17-,20+,23+,24-,25-,26-,27+,28-,29+,34-,35+,36+/m0/s1	C36H42N2O23				cas	78413-55-5;	;kegg	C08550;	;knapsack	C00001592;	;formula	C36H42N2O23
chebi:86275				N-(1,2-saturated acyl)phytosphingosine		a N-[1,2 saturated-(4R)-hydroxyacyl]sphinganine	N-(1,2-saturated acyl)-4-hydroxysphinganine	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C[*]	C20H40NO4R		chebi:31998		formula	C20H40NO4R
chebi:121967				2-phenyl-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazol-4-one		InChI=1S/C16H12N2OS/c19-15-10-14(11-6-2-1-3-7-11)20-16-17-12-8-4-5-9-13(12)18(15)16/h1-9,14H,10H2	280.346	C1C(SC2=NC3=CC=CC=C3N2C1=O)C4=CC=CC=C4	C16H12N2OS	GXFUOCQAEIOYDU-UHFFFAOYSA-N				lincs	LSM-33410;	;formula	C16H12N2OS
chebi:30268				dihydrolevobunolol		5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalen-1-ol	LGXDICLRWHYEIS-SFVWDYPZSA-N	CC(C)(C)NC[C@H](O)COc1cccc2C(O)CCCc12	InChI=1S/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/t12-,15?/m0/s1	C17H27NO3	293.40122		chebi:35533		beilstein	6415212;	;formula	C17H27NO3
chebi:92539				8-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-8-azaspiro[4.5]decane-7,9-dione		385.501	InChI=1S/C22H31N3O3/c1-28-19-7-3-2-6-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-22(17-21(25)27)8-4-5-9-22/h2-3,6-7H,4-5,8-17H2,1H3	C22H31N3O3	COC1=CC=CC=C1N2CCN(CC2)CCN3C(=O)CC4(CCCC4)CC3=O	AYYCFGDXLUPJAQ-UHFFFAOYSA-N				lincs	LSM-2673;	;formula	C22H31N3O3
chebi:9698				Tricyclodehydroisohumulone		C21H28O5	Tricyclodehydroisohumulone	InChI=1S/C21H28O5/c1-10(2)7-13(22)16-17(24)20-9-12(11(3)4)19(5,6)14(20)8-15(23)21(20,26)18(16)25/h10,12,14,25-26H,3,7-9H2,1-2,4-6H3/t12-,14-,20+,21+/m1/s1	360.44402	[H][C@]12CC(=O)[C@]3(O)C(O)=C(C(=O)CC(C)C)C(=O)[C@]13C[C@H](C(C)=C)C2(C)C	FZQFCXBBPNGZEI-QZHPCCELSA-N				cas	56143-68-1;	;beilstein	2422131;	;kegg	C10723;	;knapsack	C00002709;	;formula	C21H28O5
chebi:126291				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO	InChI=1S/C36H46N4O5/c1-26-22-40(27(2)25-41)36(43)32-21-31(37-35(42)15-16-39-17-19-44-20-18-39)13-14-33(32)45-34(26)24-38(3)23-28-9-11-30(12-10-28)29-7-5-4-6-8-29/h4-14,21,26-27,34,41H,15-20,22-25H2,1-3H3,(H,37,42)/t26-,27+,34-/m0/s1	614.776	BPRBOEBHCISTIC-MZXMJASYSA-N	C36H46N4O5				lincs	LSM-37857;	;formula	C36H46N4O5
chebi:68837				pectate		De-esterified pectin	(1,4-alpha-D-Galacturonosyl)n	Poly(1,4-alpha-D-galacturonate)(n)	Poly(1,4-alpha-D-galacturonate)	Pectic acid	alpha-D-Polygalacturonic acid	(C6H7O6)nH2O	pectate	(1,4-alpha-D-Galacturonide)n	Poly[1,4-alpha-D-galacturonide(1 )]	pectate polyanion				kegg	C00470	G10506;	;metacyc	PECTATE;	;formula	(C6H7O6)nH2O
chebi:77160				1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-)		PI 5P18:0/20:4(omega-6)(3-)	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate	964.08560	(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propyl (1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonatooxy)cyclohexyl phosphate	1-stearoyl-2-arachidonoyl-phosphatidylinositol 5-phosphate(3-)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11,13,17,19,22,24,28,30,39,42-47,50-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/p-3/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43-,44-,45-,46+,47-/m1/s1	JUNGBTKNDVCWEU-VQMOLPRYSA-K	18:0/20:4(omega-6) PtdIns 5P(3-)	C47H81O16P2	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-)		chebi:57795		formula	C47H81O16P2
chebi:29658				oleandolide		C20H34O7	Oleandomycin aglycone	(-)-oleandolide	Oleandonolide	(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6,12,14-trihydroxy-5,7,8,11,13,15-hexamethyl-1,9-dioxaspiro[2.13]hexadecane-4,10-dione	InChI=1S/C20H34O7/c1-9-7-20(8-26-20)18(24)12(4)16(22)10(2)14(6)27-19(25)13(5)17(23)11(3)15(9)21/h9-17,21-23H,7-8H2,1-6H3/t9-,10-,11+,12+,13+,14+,15-,16-,17-,20+/m0/s1	C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]1O	PFDLUBNRHMFBGI-HRVFELILSA-N	386.47980	Oleandolide		chebi:25106		cas	68540-16-9;	;reaxys	3566509;	;formula	C20H34O7;	;lipid_maps_instance	LMPK04000031
chebi:70605				Gumosin		C24H30O5	InChI=1S/C24H30O5/c1-22(2)18-9-12-24(4,27)19(23(18,3)11-10-20(22)25)14-28-16-7-5-15-6-8-21(26)29-17(15)13-16/h5-9,12-13,18-20,25,27H,10-11,14H2,1-4H3/t18?,19-,20+,23+,24-/m0/s1	C[C@]1(O)C=CC2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1	398.49200	7-[[(1R,2S,4aS,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one	UAOHWDBTPCDCOR-SIWRUOIASA-N				pmid	20961138;	;formula	C24H30O5
chebi:103286				LSM-14630		C30H31N3O4	497.586	CCC(=O)N1[C@H]2CN3C(=CC=C(C3=O)C=CC)[C@@H]1[C@@H]([C@H]2CO)C(=O)NC4=CC=C(C=C4)C5=CC=CC=C5	HNSAWDAWFZSFQJ-FRRISVFZSA-N	InChI=1S/C30H31N3O4/c1-3-8-21-13-16-24-28-27(23(18-34)25(17-32(24)30(21)37)33(28)26(35)4-2)29(36)31-22-14-11-20(12-15-22)19-9-6-5-7-10-19/h3,5-16,23,25,27-28,34H,4,17-18H2,1-2H3,(H,31,36)/t23-,25-,27+,28+/m0/s1				lincs	LSM-14630;	;formula	C30H31N3O4
chebi:132595				phosphatidylethanolamine 16:0		269.146	PE(16:0)	PE 16:0	O(P(=O)(OCC[NH3+])[O-])C[C@H](OC(*)=O)COC(*)=O	Phosphatidylethanolamine(16:0)	C21H42NO8P		chebi:64612		formula	C21H42NO8P
chebi:81967				(S)-Hydroxynitrile		55.03540	(S)-Cyanohydrin	C2HNO	O[C@]([*])([*])C#N				kegg	C18797;	;formula	C2HNO
chebi:16255		chebi:6241	chebi:21326	chebi:13118		L-histidinol		C6H11N3O	N[C@H](CO)Cc1c[nH]cn1	InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1	ZQISRDCJNBUVMM-YFKPBYRVSA-N	L-Histidinol	141.17116	4-[(S)-2-amino-3-hydroxypropyl]imidazole	(2S)-2-amino-3-(1H-imidazol-4-yl)propan-1-ol		chebi:22478		kegg	C00860;	;hmdb	HMDB03431;	;formula	C6H11N3O;	;cas	4836-52-6;	;drugbank	DB03811;	;reaxys	81955;	;pmid	9778369	2292205	8297120	21573440	1617631	9042234	1768057	2405251	885850	7042909;	;knapsack	C00007479;	;metacyc	HISTIDINOL
chebi:129497				(8R,9R,10R)-9-[4-(4-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		C1CCN2[C@@H](CN(C1)C(=O)NC3=CC=C(C=C3)F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N	CJXLQMIVPHJLDO-HZFUHODCSA-N	InChI=1S/C29H29FN4O2/c30-24-11-13-25(14-12-24)32-29(36)33-15-1-2-16-34-26(18-33)28(27(34)19-35)23-9-7-22(8-10-23)21-5-3-20(17-31)4-6-21/h3-14,26-28,35H,1-2,15-16,18-19H2,(H,32,36)/t26-,27-,28+/m0/s1	484.566	C29H29FN4O2		chebi:18379		lincs	LSM-41048;	;formula	C29H29FN4O2
chebi:18348		chebi:678	chebi:28910	chebi:11282	chebi:26028	chebi:11288	chebi:8127	chebi:19087	chebi:14796		1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate		1-O-(3-sn-phosphatidyl)-1D-myo-inositol 4,5-bis(dihydrogen phosphate)	Phosphatidyl-myo-inositol 4,5-bisphosphate	C11H19O19P3R2	548.17840	PIPP	1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-4',5'-bisphosphate)	Phosphatidylinositol-4,5-bisphosphate	1-Phosphatidyl-1D-myo-inositol 4,5-bisphosphate	PtsIns-4,5-P2	[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC([*])=O	PIP2	PtsIns(4,5)P2	1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate		chebi:37328		kegg	C04637;	;pmid	6095072;	;formula	C11H19O19P3R2
chebi:34251				2,6-dimethylnaphthalene		InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3	156.22368	2,6-Dimethylnaphthalene	2,6-dimethylnaphthalene	Cc1ccc2cc(C)ccc2c1	2,6-DMN	YGYNBBAUIYTWBF-UHFFFAOYSA-N	C12H12				wikipedia	2\,6-Dimethylnaphthalene;	;beilstein	1903544;	;kegg	C14330;	;hmdb	HMDB59764;	;formula	C12H12;	;cas	581-42-0;	;patent	EP1852409;	;reaxys	1903544;	;pmid	20526527	22324881
chebi:57857				N-acetyl-beta-alaninate		CC(=O)NCCC([O-])=O	N-acetyl-beta-alaninate(1-)	N-acetyl-beta-alaninate anion	LJLLAWRMBZNPMO-UHFFFAOYSA-M	130.12190	InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/p-1	C5H8NO3	3-acetamidopropanoate	N-acetyl-beta-alanine		chebi:49095		metacyc	CPD-580;	;formula	C5H8NO3
chebi:84816				1-[(9Z)-hexadecenoyl]-2-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine		PC(16:1w7/20:4w6)	GPCho(16:1w7/20:4w6)	PC(16:1(9Z)/20:4(5Z,8Z,11Z,14Z))	Phosphatidylcholine(16:1w7/20:4w6)	GPCho(16:1/20:4)	GPCho(16:1n7/20:4n6)	780.06580	PC(16:1n7/20:4n6)	GPCho(36:5)	(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16-17,19-21,23,25,29,31,42H,6-13,15,18,22,24,26-28,30,32-41H2,1-5H3/b16-14-,19-17-,21-20-,25-23-,31-29-/t42-/m1/s1	CCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	PC(16:1/20:4)	C44H78NO8P	DYDDZDMJSQYFGN-OIVUZXIWSA-N	Phosphatidylcholine(16:1/20:4)	13.Phosphatidylcholine(16:1n7/20:4n6)	1-Palmitoleoyl-2-arachidonoyl-sn-glycero-3-phosphocholine		chebi:64504		hmdb	HMDB08015;	;formula	C44H78NO8P;	;lipid_maps_instance	LMGP01010695
chebi:9494				tetramethylchloromethylrosamine		InChI=1S/C24H24ClN2O/c1-26(2)18-9-11-20-22(13-18)28-23-14-19(27(3)4)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17/h5-14H,15H2,1-4H3/q+1	XUDZMIGAJMGETI-UHFFFAOYSA-N	391.91300	N-{9-[4-(chloromethyl)phenyl]-6-(dimethylamino)-3H-xanthen-3-ylidene}-N-methylmethanaminium	CN(C)c1ccc2c(-c3ccc(CCl)cc3)c3ccc(cc3oc2c1)=[N+](C)C	C24H24ClN2O	Tetramethylrosamine				kegg	C11622;	;formula	C24H24ClN2O
chebi:59742				N-methoxy-N-methylbenzamide		InChI=1S/C9H11NO2/c1-10(12-2)9(11)8-6-4-3-5-7-8/h3-7H,1-2H3	C9H11NO2	165.18910	UKERDACREYXSIV-UHFFFAOYSA-N	methyl N-methylbenzohydroxamate	N-methyl-N-methoxybenzamide	CON(C)C(=O)c1ccccc1		chebi:59741		beilstein	1942902;	;formula	C9H11NO2
chebi:9619				tolmetin sodium		279.26630	sodium [1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate	Sodium 1-methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetate	InChI=1S/C15H15NO3.Na/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;/h3-8H,9H2,1-2H3,(H,17,18);/q;+1/p-1	[Na+].Cc1ccc(cc1)C(=O)c1ccc(CC([O-])=O)n1C	Tolmetin sodium anhydrous	QGUALMNFRILWRA-UHFFFAOYSA-M	C15H14NNaO3				wikipedia	Tolmetin_sodium;	;kegg	C02328;	;formula	C15H14NNaO3;	;patent	WO2009072139	US4349563	WO2004005309;	;cas	64490-92-2	35711-34-3;	;drugbank	DB00500;	;pmid	7359312	535831	19505209	7396618	8277771	470891	7038657	6976279	300118	6350376	16414675	7428434	7248666	405018	20582193	6344227	7002482	3397980	2094421	61224;	;reaxys	4626313
chebi:80052				Quinomycin A		CSC1SCC2N(C)C(=O)C(C)NC(=O)[C@@H](COC(=O)C(C(C)C)N(C)C(=O)C1N(C)C(=O)C(C)NC(=O)[C@@H](COC(=O)C(C(C)C)N(C)C2=O)NC(=O)c1cnc2ccccc2n1)NC(=O)c1cnc2ccccc2n1	C51H64N12O12S2	Echinomycin	AUJXLBOHYWTPFV-MXGHYKICSA-N	1101.25700	InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27?,28?,35-,36-,37?,38?,39?,40?,51?/m1/s1		chebi:35213		cas	512-64-1;	;kegg	C15722;	;formula	C51H64N12O12S2
chebi:130509				[(1R,2aR,8bR)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-4-ylmethanone		InChI=1S/C24H22FN3O2/c25-19-7-3-1-5-17(19)13-27-21-14-28(24(30)16-9-11-26-12-10-16)20-8-4-2-6-18(20)23(21)22(27)15-29/h1-12,21-23,29H,13-15H2/t21-,22-,23+/m0/s1	403.450	C1[C@H]2[C@H]([C@@H](N2CC3=CC=CC=C3F)CO)C4=CC=CC=C4N1C(=O)C5=CC=NC=C5	C24H22FN3O2	DIEPUCPGCIJAKU-RJGXRXQPSA-N				lincs	LSM-42058;	;formula	C24H22FN3O2
chebi:104650				N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		LQSMEYMBJWSEPC-TZTMDHJLSA-N	InChI=1S/C30H43N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h6-8,12-15,17,21-23,28,34H,9-11,16,18-20H2,1-5H3,(H,31,35)/t21-,22-,23-,28-/m1/s1	C30H43N3O5	525.681	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-16013;	;formula	C30H43N3O5
chebi:83748				2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol		291.77600	CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1	2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol	UFNOUKDBUJZYDE-UHFFFAOYSA-N	C15H18ClN3O	InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3		chebi:26878		formula	C15H18ClN3O
chebi:18407		chebi:13362	chebi:5786		hydrogen cyanide		hydrogen(nitridocarbonate)	hydridonitridocarbon	HCN	methanenitrile	Hydrogen cyanide	hydrocyanic acid	27.02530	hydrogen cyanide	[CHN]	formonitrile	C#N	Cyanwasserstoff	LELOWRISYMNNSU-UHFFFAOYSA-N	Blausaeure	InChI=1S/CHN/c1-2/h1H	CHN				wikipedia	Hydrogen_cyanide;	;kegg	C01326;	;hmdb	HMDB60292;	;formula	CHN;	;cas	74-90-8;	;reaxys	1718793;	;pmid	26823582	19849830	27123778	26940198	26778429	26700190;	;knapsack	C00007569;	;metacyc	HCN
chebi:15925		chebi:11551	chebi:1051	chebi:12227	chebi:19522	chebi:11543		2-dehydro-3-deoxy-6-phospho-D-gluconic acid		C6H11O9P	3-deoxy-6-O-phosphono-D-erythro-hex-2-ulosonic acid	6-Phospho-2-dehydro-3-deoxy-D-gluconate	3-Deoxy-D-erythro-hex-2-ulosonic acid 6-phosphate	258.11990	2-Keto-3-deoxy-6-phosphogluconate	InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5+/m0/s1	O[C@H](COP(O)(O)=O)[C@@H](O)CC(=O)C(O)=O	OVPRPPOVAXRCED-WVZVXSGGSA-N	Kdpg intermediate	2-dehydro-3-deoxy-6-phospho-D-gluconate	2-Dehydro-3-deoxy-6-phospho-D-gluconate	2-keto-3-deoxy-6-phosphogluconate	2-dehydro-3-deoxy-D-gluconate 6-phosphate	2-Dehydro-3-deoxy-D-gluconate 6-phosphate	6-phospho-2-dehydro-3-deoxy-D-gluconate				cas	27244-54-8;	;kegg	C04442;	;knapsack	C00019434;	;formula	C6H11O9P
chebi:31349				carbazochrome		C10H12N4O3	Carbazochrome				cas	69-81-8;	;kegg	D01864;	;formula	C10H12N4O3
chebi:120961				4-[hydroxy(diphenyl)methyl]-N-(2-phenylethyl)-1-piperidinecarbothioamide		430.607	C27H30N2OS	InChI=1S/C27H30N2OS/c30-27(23-12-6-2-7-13-23,24-14-8-3-9-15-24)25-17-20-29(21-18-25)26(31)28-19-16-22-10-4-1-5-11-22/h1-15,25,30H,16-21H2,(H,28,31)	BSFRKOHOTRBBTD-UHFFFAOYSA-N	C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=S)NCCC4=CC=CC=C4				lincs	LSM-32404;	;formula	C27H30N2OS
chebi:106132				N-[[(2R,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		C18H26BrN3O5	SBYAEQQHLNEWQQ-HUBLWGQQSA-N	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)COC)Br)[C@@H](C)CO	InChI=1S/C18H26BrN3O5/c1-11-7-22(12(2)9-23)18(25)14-5-13(19)6-20-17(14)27-15(11)8-21(3)16(24)10-26-4/h5-6,11-12,15,23H,7-10H2,1-4H3/t11-,12-,15-/m0/s1	444.320		chebi:35618		lincs	LSM-17493;	;formula	C18H26BrN3O5
chebi:63869				N-[3-(\{[N-\{2-[(alpha-Glu-Leu-Ala)NH]ethyl\}-N-(indol-3-ylacetyl)Gly]amino\}methyl)benzoyl]-Leu-Thr-Val		1035.19250	InChI=1S/C51H74N10O13/c1-27(2)20-38(58-47(69)36(52)16-17-42(65)66)48(70)56-30(7)45(67)53-18-19-61(41(64)23-34-25-54-37-15-10-9-14-35(34)37)26-40(63)55-24-32-12-11-13-33(22-32)46(68)57-39(21-28(3)4)49(71)60-44(31(8)62)50(72)59-43(29(5)6)51(73)74/h9-15,22,25,27-31,36,38-39,43-44,54,62H,16-21,23-24,26,52H2,1-8H3,(H,53,67)(H,55,63)(H,56,70)(H,57,68)(H,58,69)(H,59,72)(H,60,71)(H,65,66)(H,73,74)/t30-,31+,36-,38-,39-,43-,44-/m0/s1	N-[3-({[N-{2-[(L-alpha-glutamyl-L-leucyl-L-alanyl)amino]ethyl}-N-(1H-indol-3-ylacetyl)glycyl]amino}methyl)benzoyl]-L-leucyl-L-threonyl-L-valine	N-[3-({[N-{2-[(glutamylleucylalanyl)amino]ethyl}-N-(indol-3-ylacetyl)glycyl]amino}methyl)benzoyl]leucylthreonylvaline	ELA-NH-(CH2)2-(COCH2indole)G-(3-aminomethylbenzoic acid)-LTV	C51H74N10O13	CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](C)C(=O)NCCN(CC(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O)C(=O)Cc1c[nH]c2ccccc12	LAHWIXDTTNLOHD-FBJVAKPVSA-N		chebi:25676		pmid	20806940;	;formula	C51H74N10O13
chebi:47502				4-\{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino\}-N-ethylpiperidine-1-carboxamide		398.88916	C20H23ClN6O	4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide		chebi:48592		pdbechem	J07;	;formula	C20H23ClN6O
chebi:132932				disodium 5'-guanylate		disodium GMP	sodium guanylate	InChI=1S/C10H14N5O8P.2Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);;/q;2*+1/p-2/t3-,5-,6-,9-;;/m1../s1	disodium 5'-GMP	guanosine 5'-monophosphate disodium salt	disodium guanylate	C10H12N5Na2O8P	5'-gmp disodium salt	GMP disodium salt	disodium guanosine 5'-monophosphate	disodium 5'-O-phosphonatoguanosine	C1(=O)NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)N.[Na+].[Na+]	PVBRXXAAPNGWGE-LGVAUZIVSA-L	guanosine 5'-phosphate disodium salt	disodium guanosine-5'-monophosphate	E627	5-guanylic acid disodium salt	407.185				cas	5550-12-9;	;wikipedia	Disodium_guanylate;	;pmid	1851447	22391056	4601956;	;formula	C10H12N5Na2O8P
chebi:107571				2-(1-benzimidazolyl)acetic acid [2-[(9,10-dioxo-1-anthracenyl)amino]-2-oxoethyl] ester		FESKMXJZZBQTPN-UHFFFAOYSA-N	InChI=1S/C25H17N3O5/c29-21(13-33-22(30)12-28-14-26-18-9-3-4-11-20(18)28)27-19-10-5-8-17-23(19)25(32)16-7-2-1-6-15(16)24(17)31/h1-11,14H,12-13H2,(H,27,29)	C25H17N3O5	439.421	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)COC(=O)CN4C=NC5=CC=CC=C54		chebi:22580	chebi:23643		lincs	LSM-18927;	;formula	C25H17N3O5
chebi:65779				2,5-dihydroxy-3-methanesulfinylbenzyl alcohol		2-(hydroxymethyl)-6-(methylsulfinyl)benzene-1,4-diol	InChI=1S/C8H10O4S/c1-13(12)7-3-6(10)2-5(4-9)8(7)11/h2-3,9-11H,4H2,1H3	202.22800	CS(=O)c1cc(O)cc(CO)c1O	NADRVFUNXRGAII-UHFFFAOYSA-N	C8H10O4S		chebi:22743		pmid	18603789;	;formula	C8H10O4S;	;reaxys	18590032
chebi:88772				Hydroxyhexanoycarnitine		C13H25NO5	275.342	VYEONLJQPYRKAN-DTIOYNMSSA-N	InChI=1S/C13H25NO5/c1-5-6-10(15)7-13(18)19-11(8-12(16)17)9-14(2,3)4/h10-11,15H,5-9H2,1-4H3/t10?,11-/m0/s1	[C@@H](CC([O-])=O)(OC(CC(CCC)O)=O)C[N+](C)(C)C	(3S)-3-[(3-hydroxyhexanoyl)oxy]-4-(trimethylazaniumyl)butanoate		chebi:17387		hmdb	HMDB13131;	;formula	C13H25NO5
chebi:110938				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C30H45N3O6S	InChI=1S/C30H45N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h6-8,12-15,17,22-24,29,31,34H,9-11,16,18-21H2,1-5H3/t22-,23+,24-,29-/m0/s1	575.762	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	OJAAEAMCTGSNOQ-MVPDCNEZSA-N		chebi:24995		lincs	LSM-22382;	;formula	C30H45N3O6S
chebi:112692				2-[(2-ethyl-6-oxo-7,8,9,10-tetrahydrobenzo[c][1]benzopyran-3-yl)oxy]acetic acid methyl ester		C18H20O5	DBNAWMAKYUQELH-UHFFFAOYSA-N	316.349	InChI=1S/C18H20O5/c1-3-11-8-14-12-6-4-5-7-13(12)18(20)23-16(14)9-15(11)22-10-17(19)21-2/h8-9H,3-7,10H2,1-2H3	CCC1=C(C=C2C(=C1)C3=C(CCCC3)C(=O)O2)OCC(=O)OC				lincs	LSM-24102;	;formula	C18H20O5
chebi:123336				1-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine		QPKPUHZRQCMNLP-UHFFFAOYSA-N	COC1=CC(=CC=C1)OCCOC2=CC=CC(=C2)C=NN3C=NN=C3	InChI=1S/C18H18N4O3/c1-23-16-5-3-7-18(11-16)25-9-8-24-17-6-2-4-15(10-17)12-21-22-13-19-20-14-22/h2-7,10-14H,8-9H2,1H3	C18H18N4O3	338.361		chebi:51683		lincs	LSM-34779;	;formula	C18H18N4O3
chebi:66433				schizolaenone A		InChI=1S/C30H36O5/c1-18(2)7-6-8-20(5)10-11-21-15-22(12-14-24(21)31)27-17-26(33)29-28(35-27)16-25(32)23(30(29)34)13-9-19(3)4/h7,9-10,12,14-16,27,31-32,34H,6,8,11,13,17H2,1-5H3/b20-10+/t27-/m0/s1	476.60380	C30H36O5	NALIGSFHPZUJQO-KIAIXJHNSA-N	(2S)-5,7,4'-trihydroxy-6-(3-methyl-but-2-enyl)-3'-(geranyl)flavanone	(2S)-2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxyphenyl}-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one	CC(C)=CCC\\C(C)=C\\Cc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(O)c(CC=C(C)C)c2O		chebi:38739		reaxys	11068913;	;formula	C30H36O5;	;pmid	15787448
chebi:22746				2-benzylsuccinyl-CoA		2-benzylsuccinyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)Cc1ccccc1	Benzylsuccinyl-CoA	C32H46N7O19P3S	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2-benzyl-3-carboxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19?,20-,24-,25-,26+,30-/m1/s1	2-benzylsuccinoyl-coenzyme A	957.73070	KIRGTNPWUTXDFF-OUDFDEKCSA-N	2-benzylsuccinyl-coenzyme A		chebi:37555		formula	C32H46N7O19P3S
chebi:47548		chebi:47547	chebi:47390		[(2R,2'S)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')](imidazolidin-1-yl)[(6S)-6-[(2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium(2+)		C23H41N6Ru	[(2R,2'S)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~](imidazolidin-1-yl)[(6S)-6-[(2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium(2+)	VYHCFZQRSJXRTR-NTUBUWJESA-N	LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II)	[H]N1C([H])([H])N(C([H])([H])C1([H])[H])[Ru++]123[N@@]4C([H])([H])C([H])([H])C([H])=C([H])[C@@]4([H])[C@@]4([H])[N@]1C([H])([H])C([H])([H])C([H])([H])C4([H])[H].[H]C1([H])[N@]2[C@]([H])(C([H])([H])C([H])([H])C1([H])[H])[C@@]1([H])[N@]3C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	502.68208	DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II)	InChI=1S/C10H18N2.C10H16N2.C3H7N2.Ru/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-5-3-4-1;/h9-10H,1-8H2;1,5,9-10H,2-4,6-8H2;4H,1-3H2;/q2*-2;-1;+7/t9-,10+;9-,10-;;/m.0../s1				pdbechem	LRU	DRU;	;formula	C23H41N6Ru	502.68208
chebi:66583				littorachalcone		InChI=1S/C30H26O8/c31-20-6-10-23(27(35)16-20)25(33)12-3-18-1-8-22(9-2-18)38-30-14-5-19(15-29(30)37)4-13-26(34)24-11-7-21(32)17-28(24)36/h1-2,5-11,14-17,31-32,35-37H,3-4,12-13H2	C30H26O8	1-(2,4-dihydroxyphenyl)-3-(4-{4-[3-(2,4-dihydroxyphenyl)-3-oxopropyl]-2-hydroxyphenoxy}phenyl)propan-1-one	OCIOEDQDLZEZRK-UHFFFAOYSA-N	2',4',3'',2''',4'''-pentahydroxy-4-O-4'''-tetrahydrobichalcone	514.52260	Oc1ccc(C(=O)CCc2ccc(Oc3ccc(CCC(=O)c4ccc(O)cc4O)cc3O)cc2)c(O)c1		chebi:71230	chebi:35618		pmid	12843601;	;formula	C30H26O8;	;reaxys	9532163
chebi:88936				PC(14:1(9Z)/22:4(7Z,10Z,13Z,16Z))		Phosphatidylcholine(14:1n5/22:4n6)	GPCho(14:1n5/22:4n6)	Phosphatidylcholine(14:1/22:4)	Phosphatidylcholine(36:5)	PC(36:5)	GPCho(36:5)	Lecithin	GPCho(14:1/22:4)	PC aa C36:5	(2-{[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(14:1/22:4)	GPCho(14:1w5/22:4w6)	Phosphatidylcholine(14:1w5/22:4w6)	PC(14:1n5/22:4n6)	780.067	PC(14:1w5/22:4w6)	C44H78NO8P	XBLSNYPBWMKQLW-WPNBCRARSA-N	InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h13-16,19-20,22-23,25,27,42H,6-12,17-18,21,24,26,28-41H2,1-5H3/b15-13-,16-14-,20-19-,23-22-,27-25-/t42-/m1/s1	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	1-Myristoleoyl-2-adrenoyl-sn-glycero-3-phosphocholine		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07922;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H78NO8P
chebi:102329				N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		C23H33ClN2O4S	C[C@@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@H](CN(C)S(=O)(=O)C2=CC=CC=C2)OC	BNYRIOADMGPGIR-YDHSSHFGSA-N	InChI=1S/C23H33ClN2O4S/c1-18(14-26(19(2)17-27)15-20-10-8-9-13-22(20)24)23(30-4)16-25(3)31(28,29)21-11-6-5-7-12-21/h5-13,18-19,23,27H,14-17H2,1-4H3/t18-,19-,23-/m0/s1	469.039		chebi:35358		lincs	LSM-13681;	;formula	C23H33ClN2O4S
chebi:111068				1-cyclohexyl-3-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		532.716	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CNC	HLGABPGRBQKPOU-RJESQKRESA-N	InChI=1S/C29H48N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h13-14,16,20-23,27,30,34H,5-12,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21+,22-,27-/m0/s1	C29H48N4O5		chebi:24995		lincs	LSM-22511;	;formula	C29H48N4O5
chebi:97686				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-methoxyphenyl)methyl]acetamide		531.644	InChI=1S/C31H37N3O5/c1-37-29-8-3-2-6-25(29)17-33-31(36)16-27-9-10-28-30(39-27)21-38-20-26(35)19-34(28)18-22-5-4-7-24(15-22)23-11-13-32-14-12-23/h2-8,11-15,26-28,30,35H,9-10,16-21H2,1H3,(H,33,36)/t26-,27-,28-,30+/m0/s1	IQZRHVPMCXNVFS-VNDOHOEKSA-N	COC1=CC=CC=C1CNC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3CC4=CC=CC(=C4)C5=CC=NC=C5)O	C31H37N3O5				lincs	LSM-9065;	;formula	C31H37N3O5
chebi:68389				(22E)-19-norcholesta-1,3,5(10),22-tetraen-3-ol		InChI=1S/C26H38O/c1-17(2)6-5-7-18(3)24-12-13-25-23-10-8-19-16-20(27)9-11-21(19)22(23)14-15-26(24,25)4/h5,7,9,11,16-18,22-25,27H,6,8,10,12-15H2,1-4H3/b7-5+/t18-,22-,23-,24-,25+,26-/m1/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCc4cc(O)ccc4[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\CC(C)C	OBWGUKUMNJWSCT-VBDYUURPSA-N	(17beta)-17-[(2R,3E)-6-methylhept-3-en-2-yl]estra-1,3,5(10)-trien-3-ol	366.57930	C26H38O				reaxys	21306705;	;formula	C26H38O;	;pmid	21192715
chebi:39289				trisodium hexafluoroaluminate		sodium fluoroaluminate(3-)	trisodium hexafluoroaluminate	Na3[AlF6]	trisodium aluminum hexafluoride	trisodium hexafluoridoaluminate	trisodium hexafluoroaluminate(3-)	sodium hexafluoridoaluminate(III)	sodium hexafluoridoaluminate(3-)	AlF6Na3	Na3AlF6	trisodium (OC-6-11)-hexafluoroaluminate(3-)	sodium aluminum hexafluoride	REHXRBDMVPYGJX-UHFFFAOYSA-H	InChI=1S/Al.6FH.3Na/h;6*1H;;;/q+3;;;;;;;3*+1/p-6	aluminum trisodium hexafluoride	209.94127	[Na+].[Na+].[Na+].F[Al-3](F)(F)(F)(F)F	sodium hexafluoroaluminate	sodium aluminum fluoride	Aluminum sodium fluoride				cas	15096-52-3	13775-53-6;	;kegg	C18816;	;formula	AlF6Na3
chebi:128732				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		569.695	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)CC5=CC=NC=C5)[C@H](C)CO	C33H39N5O4	NHCHRXXZNQAEEO-CEFNRUSXSA-N	InChI=1S/C33H39N5O4/c1-22-17-38(23(2)21-39)33(41)28-16-26(35-32(40)15-25-19-37(4)29-8-6-5-7-27(25)29)9-10-30(28)42-31(22)20-36(3)18-24-11-13-34-14-12-24/h5-14,16,19,22-23,31,39H,15,17-18,20-21H2,1-4H3,(H,35,40)/t22-,23-,31-/m1/s1				lincs	LSM-40286;	;formula	C33H39N5O4
chebi:126888				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide		C34H47N3O7S2	URUYPBZFUNKRKA-IXTDCBFRSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	InChI=1S/C34H47N3O7S2/c1-24-20-37(25(2)23-38)34(39)30-19-28(35-46(40,41)33-10-8-18-45-33)13-16-31(30)44-26(3)9-6-7-17-43-32(24)22-36(4)21-27-11-14-29(42-5)15-12-27/h8,10-16,18-19,24-26,32,35,38H,6-7,9,17,20-23H2,1-5H3/t24-,25+,26-,32+/m1/s1	673.886		chebi:24995		lincs	LSM-38451;	;formula	C34H47N3O7S2
chebi:120690				1-[2-[cyano-(4,6-dimethyl-2-pyrimidinyl)amino]-1-oxoethyl]-4-piperidinecarboxamide		InChI=1S/C15H20N6O2/c1-10-7-11(2)19-15(18-10)21(9-16)8-13(22)20-5-3-12(4-6-20)14(17)23/h7,12H,3-6,8H2,1-2H3,(H2,17,23)	C15H20N6O2	316.359	PWYSHXWZNMUGTR-UHFFFAOYSA-N	CC1=CC(=NC(=N1)N(CC(=O)N2CCC(CC2)C(=O)N)C#N)C				lincs	LSM-32132;	;formula	C15H20N6O2
chebi:9426				tectochrysin		5-hydroxy-7-methoxyflavone	5-hydroxy-7-methoxy-2-phenyl-4H-1-benzopyran-4-one	IRZVHDLBAYNPCT-UHFFFAOYSA-N	COc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1	InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3	268.26410	C16H12O4		chebi:25401		wikipedia	Techtochrysin;	;kegg	C11621;	;formula	C16H12O4;	;lipid_maps_instance	LMPK12110190;	;cas	520-28-5;	;pmid	24727421	25083589	23583435;	;knapsack	C00003795;	;reaxys	254083
chebi:94304				3-[[5-[[5-(4-carboxyphenyl)-2-furanyl]methylidene]-4-oxo-2-thiazolyl]amino]benzoic acid		434.423	XVWCAOUMDSZQPB-UHFFFAOYSA-N	C1=CC(=CC(=C1)NC2=NC(=O)C(=CC3=CC=C(O3)C4=CC=C(C=C4)C(=O)O)S2)C(=O)O	InChI=1S/C22H14N2O6S/c25-19-18(31-22(24-19)23-15-3-1-2-14(10-15)21(28)29)11-16-8-9-17(30-16)12-4-6-13(7-5-12)20(26)27/h1-11H,(H,26,27)(H,28,29)(H,23,24,25)	C22H14N2O6S		chebi:22495		lincs	LSM-4939;	;formula	C22H14N2O6S
chebi:99539				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]-2-pyrazinecarboxamide		JKKDNXFJBMMQFP-ZHALLVOQSA-N	434.511	C20H26N4O5S	InChI=1S/C20H26N4O5S/c25-13-19-17(24-20(26)18-12-21-10-11-22-18)7-6-16(29-19)8-9-23-30(27,28)14-15-4-2-1-3-5-15/h1-5,10-12,16-17,19,23,25H,6-9,13-14H2,(H,24,26)/t16-,17-,19-/m1/s1	C1C[C@H]([C@H](O[C@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=NC=CN=C3				lincs	LSM-10918;	;formula	C20H26N4O5S
chebi:36025				octadeca-9,11-dienoic acid		9,11-octadecadienoic acid	C18H32O2	JBYXPOFIGCOSSB-UHFFFAOYSA-N	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)	[H]C(CCCCCCCC(O)=O)=CC([H])=CCCCCCC	280.44548		chebi:61159		formula	C18H32O2
chebi:95641				(2S)-2-[(4S,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@@H]1CN(C)CC4=CN=CN=C4)[C@@H](C)CO	GVDJVSBPXRZCOM-ISJBWFOZSA-N	C27H36N4O4S	512.666	InChI=1S/C27H36N4O4S/c1-20-15-31(21(2)18-32)36(33,34)27-11-10-23(9-8-22-6-4-5-7-22)12-25(27)35-26(20)17-30(3)16-24-13-28-19-29-14-24/h10-14,19-22,26,32H,4-7,15-18H2,1-3H3/t20-,21-,26+/m0/s1		chebi:35618		lincs	LSM-7020;	;formula	C27H36N4O4S
chebi:80886				Phellodendrine		InChI=1S/C20H23NO4/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1	C20H24NO4	COc1cc2C[N@+]3(C)CCc4cc(OC)c(O)cc4[C@@H]3Cc2cc1O	342.40890	RBBVPNQTBKHOEQ-KKSFZXQISA-O				cas	6873-13-8;	;kegg	C17046;	;formula	C20H24NO4
chebi:19510				2-cis,6-cis,10-trans,14-trans-geranylfarnesyl diphosphate		2-cis,6-cis,10-trans,14-trans-geranylfarnesyl diphosphate		chebi:24228		
chebi:110831				2-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		485.577	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3	InChI=1S/C25H35N5O5/c1-17-11-30(12-19-9-26-16-27-10-19)18(2)14-35-22-7-6-20(28-24(31)15-33-4)8-21(22)25(32)29(3)13-23(17)34-5/h6-10,16-18,23H,11-15H2,1-5H3,(H,28,31)/t17-,18+,23+/m1/s1	C25H35N5O5	LMAOWKPBCKGOJC-STSQHVNTSA-N		chebi:24995		lincs	LSM-22275;	;formula	C25H35N5O5
chebi:113274				3-(4-tert-butylphenyl)-1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		APMQHRQBDHMONS-SKPFHBQLSA-N	514.661	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(C)(C)C)N=N2)[C@@H](C)CO	InChI=1S/C27H42N6O4/c1-19-14-33(20(2)17-34)25(35)8-7-13-32-15-23(29-30-32)18-37-24(19)16-31(6)26(36)28-22-11-9-21(10-12-22)27(3,4)5/h9-12,15,19-20,24,34H,7-8,13-14,16-18H2,1-6H3,(H,28,36)/t19-,20-,24-/m0/s1	C27H42N6O4		chebi:24995		lincs	LSM-24685;	;formula	C27H42N6O4
chebi:91774				2-(N-(2-chloro-1-oxoethyl)-4-methoxyanilino)-N-cyclohexyl-2-(3-pyridinyl)acetamide		415.914	C22H26ClN3O3	COC1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC3CCCCC3)C(=O)CCl	InChI=1S/C22H26ClN3O3/c1-29-19-11-9-18(10-12-19)26(20(27)14-23)21(16-6-5-13-24-15-16)22(28)25-17-7-3-2-4-8-17/h5-6,9-13,15,17,21H,2-4,7-8,14H2,1H3,(H,25,28)	NIVDDIMEGJOZQH-UHFFFAOYSA-N				lincs	LSM-1663;	;formula	C22H26ClN3O3
chebi:26666				short-chain fatty acid		SCFA	short-chain fatty acids	SCFAs	CH2OR	OC([*])=O		chebi:35366		pmid	16870803	18203540	16633129	20148677;	;formula	CH2OR
chebi:69751				benjaminamide		(2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-12-en-2-yl]tetracosanamide	InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h12,14,38-41,44-47H,3-11,13,15-37H2,1-2H3,(H,43,48)/b14-12+/t38-,39+,40+,41-/m0/s1	C42H83NO5	SOZSUYGVBDXLLZ-HSMPPUOJSA-N	CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCC\\C=C\\CCCCC	682.11210		chebi:31998		pmid	21619045;	;formula	C42H83NO5
chebi:116266				2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)thio]acetic acid ethyl ester		FBFOMFWBVIXBMA-UHFFFAOYSA-N	C13H14N2O3S	278.328	InChI=1S/C13H14N2O3S/c1-4-18-12(17)7-19-13-10(6-14)5-11(9(3)16)8(2)15-13/h5H,4,7H2,1-3H3	CCOC(=O)CSC1=NC(=C(C=C1C#N)C(=O)C)C		chebi:35683		lincs	LSM-27721;	;formula	C13H14N2O3S
chebi:80827				Gardoside		OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3C[C@H](O)C(=C)[C@@H]23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C16H22O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4,6,8-13,15-21H,1-3H2,(H,22,23)/t6-,8+,9-,10-,11-,12+,13-,15+,16+/m1/s1	JSKCJJNYSGWZDU-RQJSCMEKSA-N	374.33990	C16H22O10				kegg	C16963;	;formula	C16H22O10
chebi:44330				2-(1-\{2-[4-(2-acetylaminopropionylamino)-4-carboxybutyrylamino]-6-aminohexanoylamino\}-2-oxoethyl)-5-methylene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid		584.64368	InChI=1S/C24H36N6O9S/c1-12-11-40-22(30-19(12)24(38)39)17(10-31)29-21(35)15(6-4-5-9-25)27-18(33)8-7-16(23(36)37)28-20(34)13(2)26-14(3)32/h10,13,15-17,22H,1,4-9,11,25H2,2-3H3,(H,26,32)(H,27,33)(H,28,34)(H,29,35)(H,36,37)(H,38,39)/t13-,15-,16+,17+,22+/m0/s1	2-(1-{2-[4-(2-ACETYLAMINO-PROPIONYLAMINO)-4-CARBOXY-BUTYRYLAMINO]-6-AMINO-HEXANOYLAMINO}-2-OXO-ETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID	N-acetyl-L-alanyl-D-gamma-glutamyl-N-{(1R)-1-[(2R)-4-carboxy-5-methylidene-5,6-dihydro-2H-1,3-thiazin-2-yl]-2-oxoethyl}-L-lysinamide	C24H36N6O9S	[H]OC(=O)C1=N[C@]([H])(SC([H])([H])C1=C([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])=O	BZBLEHRBZDVRSG-JKCYHXNASA-N		chebi:46978	chebi:47923		pdbechem	MXG;	;formula	C24H36N6O9S
chebi:109651				2-[5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]acetic acid		C19H13Cl2NO4S2	OLZVBHXSBXOAJU-UHFFFAOYSA-N	InChI=1S/C19H13Cl2NO4S2/c20-13-5-4-12(15(21)8-13)10-26-14-3-1-2-11(6-14)7-16-18(25)22(9-17(23)24)19(27)28-16/h1-8H,9-10H2,(H,23,24)	454.350	C1=CC(=CC(=C1)OCC2=C(C=C(C=C2)Cl)Cl)C=C3C(=O)N(C(=S)S3)CC(=O)O				lincs	LSM-21079;	;formula	C19H13Cl2NO4S2
chebi:116762				4-(2,4-dichlorophenoxy)-N-[1-(5-methyl-3-nitro-1-pyrazolyl)propan-2-ylideneamino]butanamide		428.270	InChI=1S/C17H19Cl2N5O4/c1-11(10-23-12(2)8-16(22-23)24(26)27)20-21-17(25)4-3-7-28-15-6-5-13(18)9-14(15)19/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,21,25)	UZIDADWZHBNOIU-UHFFFAOYSA-N	C17H19Cl2N5O4	CC1=CC(=NN1CC(=NNC(=O)CCCOC2=C(C=C(C=C2)Cl)Cl)C)[N+](=O)[O-]		chebi:23697		lincs	LSM-28214;	;formula	C17H19Cl2N5O4
chebi:131865				EET(1-)		epoxyeicosatrienoate	EET anion	EET anions	epoxyeicosatrienoates	epoxyicosatrienoates	epoxyicosatrienoate		chebi:62937		formula	
chebi:78177				trans-2-undecenoyl-CoA		InChI=1S/C32H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h11-12,19-21,25-27,31,42-43H,4-10,13-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/b12-11+/t21-,25-,26-,27+,31-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E)-undec-2-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	C32H54N7O17P3S	(E)-2-undecenoyl-CoA	(E)-2-undecenoyl-coenzyme A	933.79400	CCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	2-trans-undecenoyl-CoA	CAVMKINPGRCURL-PHHHIDLGSA-N	2E-undecenoyl-CoA	trans-2-undecenoyl-coenzyme A		chebi:50998	chebi:61907		reaxys	24679352;	;formula	C32H54N7O17P3S;	;metacyc	CPD-15656
chebi:28997		chebi:43436	chebi:4413	chebi:43293	chebi:19248	chebi:23629	chebi:39841		2'-deoxyinosine		2'-deoxyinosine	9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-9H-purin-6-ol	C10H12N4O4	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc[nH]c2=O	InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1	252.22684	Deoxyinosine	VGONTNSXDCQUGY-RRKCRQDMSA-N	9-(2-deoxy-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol		chebi:19254		kegg	C05512;	;hmdb	HMDB00071;	;formula	C10H12N4O4;	;cas	890-38-0;	;drugbank	DB02380;	;reaxys	1011821;	;metacyc	DEOXYINOSINE;	;ymdb	YMDB00659;	;pmid	24292023	23408659
chebi:102753				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N2-[2-(1-methyl-4-imidazolyl)ethyl]-6-oxo-N1-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide		InChI=1S/C25H28N6O4/c1-29-12-17(27-15-29)10-11-26-24(34)23-19(14-32)18-13-30-20(8-5-9-21(30)33)22(18)31(23)25(35)28-16-6-3-2-4-7-16/h2-9,12,15,18-19,22-23,32H,10-11,13-14H2,1H3,(H,26,34)(H,28,35)/t18-,19-,22+,23-/m0/s1	WOLKNTYXBIJULP-LBVMUVSTSA-N	C25H28N6O4	CN1C=C(N=C1)CCNC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@@H]3N2C(=O)NC5=CC=CC=C5)CO	476.529		chebi:22475		lincs	LSM-14099;	;formula	C25H28N6O4
chebi:32646				methioninium		150.22032	1-carboxy-3-(methylsulfanyl)propan-1-aminium	methionine cation	methioninium	FFEARJCKVFRZRR-UHFFFAOYSA-O	C5H12NO2S	H2met(+)	InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1	CSCCC([NH3+])C(O)=O				gmelin	326567;	;formula	C5H12NO2S
chebi:32797		chebi:380	chebi:18739		(S)-2-hydroxyglutaric acid		O[C@@H](CCC(O)=O)C(O)=O	148.11402	(S)-2-Hydroxyglutarate	C5H8O5	(2S)-2-hydroxypentanedioic acid	InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1	HWXBTNAVRSUOJR-VKHMYHEASA-N		chebi:17084		cas	13095-48-2;	;kegg	C03196;	;formula	C5H8O5;	;gmelin	1218919;	;beilstein	1723807;	;reaxys	1723807;	;metacyc	CPD-381
chebi:88430				PC(22:5(7Z,10Z,13Z,16Z,19Z)/14:1(9Z))		Phosphatidylcholine(22:5w3/14:1w5)	Phosphatidylcholine(22:5n3/14:1n5)	Phosphatidylcholine(36:6)	1-Docosapentaenoyl-2-myristoleoyl-sn-glycero-3-phosphocholine	GPCho(22:5/14:1)	Lecithin	778.052	PC(22:5w3/14:1w5)	XYZGDARMQJBJAP-WKOATJLPSA-N	GPCho(22:5n3/14:1n5)	InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h8,10,13-16,19-20,22-23,25,27,42H,6-7,9,11-12,17-18,21,24,26,28-41H2,1-5H3/b10-8-,15-13-,16-14-,20-19-,23-22-,27-25-/t42-/m1/s1	(2-{[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(22:5/14:1)	PC(22:5/14:1)	GPCho(36:6)	PC(36:6)	PC(22:5n3/14:1n5)	PC aa C36:6	GPCho(22:5w3/14:1w5)	C([C@@](COC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	C44H76NO8P		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08690;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H76NO8P;	;pmid	24023812
chebi:92892				2-(2-chlorophenyl)-5-fluoro-1,2-benzothiazol-3-one		279.719	LULUFYSNKNUYNX-UHFFFAOYSA-N	C13H7ClFNOS	C1=CC=C(C(=C1)N2C(=O)C3=C(S2)C=CC(=C3)F)Cl	InChI=1S/C13H7ClFNOS/c14-10-3-1-2-4-11(10)16-13(17)9-7-8(15)5-6-12(9)18-16/h1-7H				lincs	LSM-3133;	;formula	C13H7ClFNOS
chebi:33061				benzene-1,3,5-tricarboxylate(1-)		InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-1	QMKYBPDZANOJGF-UHFFFAOYSA-M	C9H5O6	209.13240	OC(=O)c1cc(cc(c1)C([O-])=O)C(O)=O	3,5-dicarboxybenzoate		chebi:36299		gmelin	1655379;	;formula	C9H5O6
chebi:115685				2-[2-(difluoromethoxy)anilino]-1-(2,3-dihydroindol-1-yl)ethanone		ZGQACWAIBRDFCW-UHFFFAOYSA-N	C1CN(C2=CC=CC=C21)C(=O)CNC3=CC=CC=C3OC(F)F	InChI=1S/C17H16F2N2O2/c18-17(19)23-15-8-4-2-6-13(15)20-11-16(22)21-10-9-12-5-1-3-7-14(12)21/h1-8,17,20H,9-11H2	C17H16F2N2O2	318.319		chebi:22475		lincs	LSM-27142;	;formula	C17H16F2N2O2
chebi:125292				(3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(3-methoxypropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione		C36H33F3N2O4	614.655	InChI=1S/C36H33F3N2O4/c1-45-20-8-19-40-31-14-7-3-9-26(31)21-35(34(40)44)30-13-6-4-11-28(30)33(43)41(32(35)25-17-15-24(23-42)16-18-25)22-27-10-2-5-12-29(27)36(37,38)39/h2-7,9-18,32,42H,8,19-23H2,1H3/t32-,35-/m0/s1	COCCCN1C2=CC=CC=C2C[C@@]3(C1=O)[C@@H](N(C(=O)C4=CC=CC=C34)CC5=CC=CC=C5C(F)(F)F)C6=CC=C(C=C6)CO	UPBBURUWLTUGNB-SHUZPENHSA-N				lincs	LSM-36763;	;formula	C36H33F3N2O4
chebi:63470				sulfur-containing amino-acid anion		sulfur-containing amino-acid anions		chebi:37022		formula	
chebi:122097				4-[2-[[3-methyl-1-phenyl-5-(1-pyrrolidinyl)-4-pyrazolyl]methylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide		545.615	CC1=NN(C(=C1C=NNC2=C(C=C(C=C2)S(=O)(=O)NC3=CC=CC=C3)[N+](=O)[O-])N4CCCC4)C5=CC=CC=C5	InChI=1S/C27H27N7O4S/c1-20-24(27(32-16-8-9-17-32)33(30-20)22-12-6-3-7-13-22)19-28-29-25-15-14-23(18-26(25)34(35)36)39(37,38)31-21-10-4-2-5-11-21/h2-7,10-15,18-19,29,31H,8-9,16-17H2,1H3	VDKLVZLILONIGN-UHFFFAOYSA-N	C27H27N7O4S				lincs	LSM-33540;	;formula	C27H27N7O4S
chebi:9212				sparfloxacin		DZZWHBIBMUVIIW-DTORHVGOSA-N	cis-5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid	InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+	Sparfloxacin	392.39980	5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid	C19H22F2N4O3	C[C@H]1CN(C[C@@H](C)N1)c1c(F)c(N)c2c(c1F)n(cc(C(O)=O)c2=O)C1CC1		chebi:26512		wikipedia	Sparfloxacin;	;beilstein	3658018;	;lincs	LSM-5251;	;kegg	D00590	C07662;	;formula	C19H22F2N4O3;	;cas	110871-86-8;	;drugbank	DB01208
chebi:81110				Methylprotodioscin		1063.22600	InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3/t21-,22+,23+,24+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+,52-/m1/s1	CO[C@]1(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	HSSJYSJXBOCKQM-GVTGEURHSA-N	C52H86O22				cas	54522-52-0;	;kegg	C17468;	;formula	C52H86O22
chebi:103921				N-[1-(phenylmethyl)-4-piperidinyl]-2-(2-pyridinyl)-4-quinolinecarboxamide		InChI=1S/C27H26N4O/c32-27(29-21-13-16-31(17-14-21)19-20-8-2-1-3-9-20)23-18-26(25-12-6-7-15-28-25)30-24-11-5-4-10-22(23)24/h1-12,15,18,21H,13-14,16-17,19H2,(H,29,32)	LSOIQFQNLHWNNY-UHFFFAOYSA-N	C27H26N4O	C1CN(CCC1NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CC=N4)CC5=CC=CC=C5	422.523				lincs	LSM-15274;	;formula	C27H26N4O
chebi:112033				N-[(4S,7S,8S)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C	495.634	InChI=1S/C24H37N3O6S/c1-6-34(30,31)25-19-10-11-21-20(12-19)24(29)26(4)14-22(32-5)16(2)13-27(17(3)15-33-21)23(28)18-8-7-9-18/h10-12,16-18,22,25H,6-9,13-15H2,1-5H3/t16-,17-,22+/m0/s1	C24H37N3O6S	KQYPWNZZGCEQSB-PNLZDCPESA-N		chebi:24995		lincs	LSM-23446;	;formula	C24H37N3O6S
chebi:110450				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		441.478	DBZIBAKRSCOVBR-WVVHNUNQSA-N	C23H27N3O6	InChI=1S/C23H27N3O6/c1-30-13-22(29)26-15-2-3-19-17(8-15)18-9-16(31-20(12-27)23(18)32-19)10-21(28)25-11-14-4-6-24-7-5-14/h2-8,16,18,20,23,27H,9-13H2,1H3,(H,25,28)(H,26,29)/t16-,18-,20-,23+/m1/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=NC=C4				lincs	LSM-21897;	;formula	C23H27N3O6
chebi:64335				N(1)-aminopropylagmatine(3+)		C8H24N5	NC(=[NH2+])NCCCC[NH2+]CCC[NH3+]	N(1)-(3-aminoaminopropyl)agmatine(3+)	InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)/p+3	N(1)-aminopropylagmatine	XYCUJKFFVBCJEF-UHFFFAOYSA-Q	190.30970	[azaniumyl({4-[(3-azaniumylpropyl)azaniumyl]butyl}amino)methylene]azaniumyl	[amino({4-[(3-ammoniopropyl)ammonio]butyl}amino)methylene]ammonium	3-azaniumylpropyl-[4-(diaminomethylideneazaniumyl)butyl]azanium		chebi:60251		formula	C8H24N5
chebi:127571				(6S,7S,8R)-8-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-7-[4-(3-pyridinyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C1COCCC1C(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CN=CC=C5	InChI=1S/C24H27N3O4/c28-15-21-23(17-5-3-16(4-6-17)19-2-1-9-25-12-19)20-13-26(14-22(29)27(20)21)24(30)18-7-10-31-11-8-18/h1-6,9,12,18,20-21,23,28H,7-8,10-11,13-15H2/t20-,21+,23+/m1/s1	C24H27N3O4	WGGOFDUSRSVELN-GIWBLDEGSA-N	421.490				lincs	LSM-39128;	;formula	C24H27N3O4
chebi:82532				Semicarbazide hydrochloride		111.53100	XHQYBDSXTDXSHY-UHFFFAOYSA-N	Cl.NNC(N)=O	InChI=1S/CH5N3O.ClH/c2-1(5)4-3;/h3H2,(H3,2,4,5);1H	CH6ClN3O				cas	563-41-7;	;kegg	C19521;	;formula	CH6ClN3O
chebi:4286				4,4'-diisothiocyano-trans-stilbene-2,2'-disulfonic acid		InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+	4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid	454.52448	OS(=O)(=O)c1cc(ccc1\\C=C\\c1ccc(cc1S(O)(=O)=O)N=C=S)N=C=S	5,5'-diisothiocyanato-2,2'-[(1E)-ethene-1,2-diyl]dibenzenesulfonic acid	DIDS	YSCNMFDFYJUPEF-OWOJBTEDSA-N	C16H10N2O6S4	2,2'-(E)-ethene-1,2-diylbis(5-isothiocyanatobenzenesulfonic acid)		chebi:36511		cas	53005-05-3;	;beilstein	5385887;	;kegg	C11591;	;formula	C16H10N2O6S4
chebi:50665				tricarboxylic acid amide		tricarboxylic acid amides	tricarboxylic acid amide		chebi:37622		
chebi:24302				glucosiduronic acid		glucuronide	glucosiduronic acids		chebi:63436		formula	
chebi:95035				(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-quinolin-5-ylpyrrolidine-2-carboxamide		C23H31N5O3	InChI=1S/C23H31N5O3/c1-14(2)20(27-21(29)15(3)24-4)23(31)28-13-7-11-19(28)22(30)26-18-10-5-9-17-16(18)8-6-12-25-17/h5-6,8-10,12,14-15,19-20,24H,7,11,13H2,1-4H3,(H,26,30)(H,27,29)/t15-,19+,20-/m0/s1	PUQVAXDZGUENDK-BEVDRBHNSA-N	C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)NC2=CC=CC3=C2C=CC=N3)NC	425.525		chebi:16670		lincs	LSM-6273;	;formula	C23H31N5O3
chebi:36313		chebi:35763	chebi:26698		glycerophosphocholine		Glycerophosphocholine	glycerophosphocholines		chebi:36700	chebi:37739		pmid	8467564;	;formula	
chebi:109923				N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpropanamide		InChI=1S/C23H33N3O4/c1-7-21(28)25(6)13-20-16(4)12-26(17(5)14-27)23(29)19-10-18(9-8-15(2)3)11-24-22(19)30-20/h10-11,15-17,20,27H,7,12-14H2,1-6H3/t16-,17-,20+/m1/s1	YINCXXWYKWHBGE-HLIPFELVSA-N	C23H33N3O4	415.527	CCC(=O)N(C)C[C@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CC(C)C)[C@H](C)CO)C		chebi:35618		lincs	LSM-21350;	;formula	C23H33N3O4
chebi:66044				trans-2-hydroxyisoxypropyl-3-hydroxy-7-isopentene-2,3-dihydrobenzofuran-5-carboxylic acid		306.35360	InChI=1S/C17H22O5/c1-9(2)5-6-10-7-11(16(19)20)8-12-13(18)15(17(3,4)21)22-14(10)12/h5,7-8,13,15,18,21H,6H2,1-4H3,(H,19,20)/t13-,15-/m0/s1	AYTRSZSGVDVZHC-ZFWWWQNUSA-N	C17H22O5	(2S,3S)-3-hydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid	CC(C)=CCc1cc(cc2[C@H](O)[C@H](Oc12)C(C)(C)O)C(O)=O		chebi:35868	chebi:35681	chebi:26878		pmid	18787781;	;formula	C17H22O5
chebi:125273				8-[2-[[5-(hydroxymethyl)-2-furanyl]methylidene]hydrazinyl]-8-oxooctanoic acid		XVMYBILMFHGCPE-UHFFFAOYSA-N	InChI=1S/C14H20N2O5/c17-10-12-8-7-11(21-12)9-15-16-13(18)5-3-1-2-4-6-14(19)20/h7-9,17H,1-6,10H2,(H,16,18)(H,19,20)	C14H20N2O5	C1=C(OC(=C1)C=NNC(=O)CCCCCCC(=O)O)CO	296.320		chebi:59554		lincs	LSM-36743;	;formula	C14H20N2O5
chebi:77381				beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo		NUDSDUJMGLRUTH-LSFKTBMJSA-N	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-(5R)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->5)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-L-erythro-hex-2-ulopyranosonic acid	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)CC(O)(O[C@@H]3[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN	1110.90590	C38H67N2O33P	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-D-manno-oct-2-ulopyranosonic acid	InChI=1S/C38H67N2O33P/c1-10(46)40-17-20(53)18(51)15(8-44)64-33(17)71-32-30(73-74(61,62)63-3-2-39)23(56)25(12(48)5-41)66-36(32)69-29-24(57)35(67-26-11(47)4-38(60,37(58)59)72-28(26)14(50)7-43)68-27(13(49)6-42)31(29)70-34-22(55)21(54)19(52)16(9-45)65-34/h11-36,41-45,47-57,60H,2-9,39H2,1H3,(H,40,46)(H,58,59)(H,61,62)/t11-,12+,13+,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24+,25-,26-,27-,28-,29-,30+,31-,32+,33-,34+,35+,36-,38?/m1/s1	N-acetyl-alpha-D-glucosaminyl-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptosyl-(1->3)-[beta-D-glucosyl-(1->4)]-L-glycero-alpha-D-manno-heptosyl-(1->5)-3-deoxy-D-manno-oct-2-ulosonic acid	beta-D-Glc-(1->4)-[alpha-D-GlcNAc-(1->2)-3-PEA-L-alpha-D-Hep-(1->3)]-L-alpha-D-Hep-(1->5)-Kdo				pmid	24013955;	;formula	C38H67N2O33P
chebi:85743				triacylglycerol 54:2		C57H106O6	887.4479	TAG(54:2)	[*]C(=O)OCC(COC([*])=O)OC([*])=O	TG(54:2)		chebi:17855		formula	C57H106O6
chebi:100059				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide		JLFHHDVKVXKGLO-BAMDZGJYSA-N	CC1=CC=CC=C1S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)NCC4=CC=CC=C4Cl)O	C25H31ClN2O6S	523.043	InChI=1S/C25H31ClN2O6S/c1-17-6-2-5-9-24(17)35(31,32)28-14-19(29)15-33-16-23-22(28)11-10-20(34-23)12-25(30)27-13-18-7-3-4-8-21(18)26/h2-9,19-20,22-23,29H,10-16H2,1H3,(H,27,30)/t19-,20-,22-,23+/m0/s1		chebi:35358		lincs	LSM-11438;	;formula	C25H31ClN2O6S
chebi:80565				Alcoifosfamide		JOAQXFLTMDRBOD-UHFFFAOYSA-N	279.10100	InChI=1S/C7H17Cl2N2O3P/c8-2-4-10-15(13,11-5-3-9)14-7-1-6-12/h12H,1-7H2,(H2,10,11,13)	C7H17Cl2N2O3P	OCCCOP(=O)(NCCCl)NCCCl				kegg	C16558;	;formula	C7H17Cl2N2O3P
chebi:53696				disodium L-tyrosinate		ASIYFCYUCMQNGK-JZGIKJSDSA-L	225.15220	disodium L-tyrosinate	L-Tyrosine sodium salt (1:2)	C9H9NNa2O3	InChI=1S/C9H11NO3.2Na/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;;/h1-4,8,11H,5,10H2,(H,12,13);;/q;2*+1/p-2/t8-;;/m0../s1	[Na+].[Na+].N[C@@H](Cc1ccc([O-])cc1)C([O-])=O	L-Tyrosine disodium salt				beilstein	9523689;	;cas	69847-45-6;	;pmid	15206581;	;formula	C9H9NNa2O3
chebi:52286				norbornene		2-Norbornylene	94.15430	Norfenchene	InChI=1S/C7H10/c1-2-7-4-3-6(1)5-7/h1-2,6-7H,3-5H2/t6-,7+	JFNLZVQOOSMTJK-KNVOCYPGSA-N	3,6-Endomethylenecyclohexene	C7H10	Bicyclo(2.2.1)heptene	C1C[C@@H]2C[C@H]1C=C2		chebi:32878		cas	498-66-8;	;beilstein	2037365;	;formula	C7H10
chebi:98391				LSM-9770		NNLRSZHLKPFWRY-OEMFJLHTSA-N	InChI=1S/C28H39N3O5/c1-30-18-24-23(34-3)11-10-21(36-24)12-15-35-26-20(17-29)8-7-9-22(26)27(33)31(2)19-28(16-25(30)32)13-5-4-6-14-28/h7-9,21,23-24H,4-6,10-16,18-19H2,1-3H3/t21-,23-,24+/m0/s1	CN1C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N(CC4(CCCCC4)CC1=O)C)C#N)OC	C28H39N3O5	497.627		chebi:35618		lincs	LSM-9770;	;formula	C28H39N3O5
chebi:82828				oleanolate		C30H47O3	3beta-hydroxyolean-12-en-28-oate	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O	InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/p-1/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1	oleanolate	455.69290	MIJYXULNPSFWEK-GTOFXWBISA-M		chebi:35757		pmid	18835348;	;formula	C30H47O3
chebi:122004				2-[[cyclohexyl(oxo)methyl]amino]acetic acid [2-(4-cyanoanilino)-2-oxoethyl] ester		C1CCC(CC1)C(=O)NCC(=O)OCC(=O)NC2=CC=C(C=C2)C#N	343.378	InChI=1S/C18H21N3O4/c19-10-13-6-8-15(9-7-13)21-16(22)12-25-17(23)11-20-18(24)14-4-2-1-3-5-14/h6-9,14H,1-5,11-12H2,(H,20,24)(H,21,22)	C18H21N3O4	FNDKZAFZEOXKPT-UHFFFAOYSA-N		chebi:23643		lincs	LSM-33447;	;formula	C18H21N3O4
chebi:109648				5-bromo-N-[3-chloro-2-(1-pyrrolidinyl)phenyl]-2-furancarboxamide		369.641	InChI=1S/C15H14BrClN2O2/c16-13-7-6-12(21-13)15(20)18-11-5-3-4-10(17)14(11)19-8-1-2-9-19/h3-7H,1-2,8-9H2,(H,18,20)	C1CCN(C1)C2=C(C=CC=C2Cl)NC(=O)C3=CC=C(O3)Br	C15H14BrClN2O2	HQQJPMDLXCJWKU-UHFFFAOYSA-N				lincs	LSM-21076;	;formula	C15H14BrClN2O2
chebi:66067				IC202C		RPHCJSPQKSVBSH-UHFFFAOYSA-N	N-(5-aminopentyl)-N-hydroxy-N'-{5-[hydroxy(4-{[5-(hydroxyimino)pentyl]amino}-4-oxobutanoyl)amino]pentyl}butanediamide	C23H44N6O7	[H]C(CCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN)=NO	InChI=1S/C23H44N6O7/c24-14-4-1-8-18-28(35)22(32)12-11-21(31)26-16-6-3-9-19-29(36)23(33)13-10-20(30)25-15-5-2-7-17-27-34/h17,34-36H,1-16,18-19,24H2,(H,25,30)(H,26,31)	516.63150		chebi:24650	chebi:82744		pmid	11592505	11217808	10726924;	;formula	C23H44N6O7;	;reaxys	8461962
chebi:88278				N-acetylhexosaminyl-dihexosylceramide				chebi:36508		formula	
chebi:82199				Buturon		C12H13ClN2O	236.69700	CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1	InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16)	BYYMILHAKOURNM-UHFFFAOYSA-N				cas	3766-60-7;	;kegg	C19074;	;formula	C12H13ClN2O
chebi:69241				totarol		286.45160	C20H30O	14-Isopropylpodocarpa-8,11,13-trien-13-ol	InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3/t17-,20+/m0/s1	[H][C@@]12CCc3c(C(C)C)c(O)ccc3[C@@]1(C)CCCC2(C)C	ZRVDANDJSTYELM-FXAWDEMLSA-N				cas	511-15-9;	;pmid	21793559;	;formula	C20H30O
chebi:86048				1-acyl-2-[(R)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine		1-acyl-2-[(R)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine	CCCCCC[C@@H](O)C\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C	C27H51NO9PR		chebi:57643		metacyc	1-ACYL-2-S-12-HYDROXYOLEOYL-SN-GLYCE;	;formula	C27H51NO9PR
chebi:62034				N(2)-carboxymethylguanosine		YSAOPASVXKYEFD-TZQXKBMNSA-N	N-(9-beta-D-ribofuranosyl-6-oxo-6,9-dihydro-1H-purin-2-yl)-glycine	C12H15N5O7	341.27680	CMG	InChI=1S/C12H15N5O7/c18-2-4-7(21)8(22)11(24-4)17-3-14-6-9(17)15-12(16-10(6)23)13-1-5(19)20/h3-4,7-8,11,18,21-22H,1-2H2,(H,19,20)(H2,13,15,16,23)/t4-,7-,8-,11-/m1/s1	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(NCC(O)=O)[nH]c2=O		chebi:24458		pmid	15487900;	;formula	C12H15N5O7;	;reaxys	1181843
chebi:60093				SL1278		2-O-sulfonato-alpha-D-glucopyranosyl 3-O-[(2S,4S,6S,8S,10R,12R,14R,16R,17R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-2-O-hexadecanoyl-alpha-D-glucopyranoside	CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS([O-])(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC	JFLBEYZSJQKXCL-GSWBZTEGSA-M	InChI=1S/C68H130O17S/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-56(71)54(9)44-52(7)42-50(5)40-48(3)39-49(4)41-51(6)43-53(8)45-55(10)66(76)83-63-61(74)58(47-70)81-68(84-67-64(85-86(77,78)79)62(75)60(73)57(46-69)80-67)65(63)82-59(72)38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h48-58,60-65,67-71,73-75H,11-47H2,1-10H3,(H,77,78,79)/p-1/t48-,49+,50-,51+,52-,53+,54-,55+,56-,57-,58-,60-,61-,62+,63+,64-,65-,67-,68-/m1/s1	1250.80700	C68H129O17S		chebi:60117	chebi:58958		pmid	17592143;	;formula	C68H129O17S
chebi:73871				(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA(4-)		(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA	InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,31-32,34,38-40,44,56-57H,4,7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1	(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-coenzyme A(4-)	C45H66N7O18P3S	1118.02800	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosa-7,10,13,16,19,21-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	UQPANOGFYCZRAV-AFQBPCMKSA-J	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:57347		formula	C45H66N7O18P3S
chebi:77854				D-glycero-D-altro-octulose-1,8-bisphosphate		C8H18O14P2	D-glycero-D-altro-2-Octulose, 1,8-bis(dihydrogen phosphate)	FQNLKWXILWAYPZ-RMJYWKLSSA-N	O[C@@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O	400.16760	(2S,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxy-7-oxo-8-(phosphonooxy)octyl dihydrogen phosphate	InChI=1S/C8H18O14P2/c9-3(1-21-23(15,16)17)5(11)7(13)8(14)6(12)4(10)2-22-24(18,19)20/h3,5-9,11-14H,1-2H2,(H2,15,16,17)(H2,18,19,20)/t3-,5+,6+,7+,8-/m0/s1				cas	16656-02-3;	;formula	C8H18O14P2
chebi:107362				2-[4-(benzenesulfonyl)phenyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole		InChI=1S/C23H20N2O6S/c1-28-19-13-16(14-20(29-2)21(19)30-3)23-25-24-22(31-23)15-9-11-18(12-10-15)32(26,27)17-7-5-4-6-8-17/h4-14H,1-3H3	C23H20N2O6S	COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)C3=CC=C(C=C3)S(=O)(=O)C4=CC=CC=C4	452.482	ZJTHFQYLPMJZBQ-UHFFFAOYSA-N		chebi:35358		lincs	LSM-18716;	;formula	C23H20N2O6S
chebi:122201				2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(4-morpholinyl)-4-oxazolecarbonitrile		ACLJMBVYCCDWSD-UHFFFAOYSA-N	C21H18ClN3O3	395.840	C1COCCN1C2=C(N=C(O2)C3=CC=C(C=C3)OCC4=CC=C(C=C4)Cl)C#N	InChI=1S/C21H18ClN3O3/c22-17-5-1-15(2-6-17)14-27-18-7-3-16(4-8-18)20-24-19(13-23)21(28-20)25-9-11-26-12-10-25/h1-8H,9-12,14H2				lincs	LSM-33644;	;formula	C21H18ClN3O3
chebi:113873				1-[[(2S,3R)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		InChI=1S/C34H43N5O5/c1-22-19-39(23(2)21-40)32(41)27-16-10-18-29(36-33(42)35-25-13-5-4-6-14-25)31(27)44-30(22)20-38(3)34(43)37-28-17-9-12-24-11-7-8-15-26(24)28/h7-12,15-18,22-23,25,30,40H,4-6,13-14,19-21H2,1-3H3,(H,37,43)(H2,35,36,42)/t22-,23+,30-/m1/s1	C34H43N5O5	DNNIAXRFSGYFCB-DUELTEGESA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO	601.737				lincs	LSM-25305;	;formula	C34H43N5O5
chebi:41039		chebi:31259		benfotiamine		Benzoylthiamine O-monophosphate	Benzoylthiamine monophosphate	Benphothiamine	S-Benzoylthiamine monophosphate	benfotiaminum	466.44800	BTNNPSLJPBRMLZ-UHFFFAOYSA-N	S-[2-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-5-(phosphonooxy)pent-2-en-3-yl] benzenecarbothioate	S-Benzoylthiamine O-monophosphate	InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)	C19H23N4O6PS	[H]C(=O)N(Cc1cnc(C)nc1N)C(C)=C(CCOP(O)(O)=O)SC(=O)c1ccccc1	benfotiamine	N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide S-benzoate O-phosphate	benfotiamina		chebi:24079	chebi:51277		wikipedia	Benfotiamine;	;lincs	LSM-5213;	;kegg	D01255;	;formula	C19H23N4O6PS;	;cas	22457-89-2;	;patent	US2006045896;	;reaxys	771326;	;pmid	23091724	22271422	23369791	22527094	23066179	23278494	22961478	22402947	22997160	22067901	22446172	23292796	22792314	21288652	21984258	23119057	22982063	23279611	21511829;	;pdbechem	BFT
chebi:106604				2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		484.589	C26H36N4O5	InChI=1S/C26H36N4O5/c1-18-13-30(14-20-8-10-27-11-9-20)19(2)16-35-23-12-21(28-25(31)17-33-4)6-7-22(23)26(32)29(3)15-24(18)34-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,28,31)/t18-,19-,24+/m1/s1	MPHSNZGGXIVNOW-IECBHUPTSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=NC=C3		chebi:24995		lincs	LSM-17962;	;formula	C26H36N4O5
chebi:129240				(5S,8S)-5-(2-methylpropyl)-8-(phenylmethyl)-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		DBONWOYYEUOBEW-ROUUACIJSA-N	C20H28N4O2	CC(C)C[C@H]1COCN2C(=CN=N2)CC[C@H](C(=O)N1)CC3=CC=CC=C3	InChI=1S/C20H28N4O2/c1-15(2)10-18-13-26-14-24-19(12-21-23-24)9-8-17(20(25)22-18)11-16-6-4-3-5-7-16/h3-7,12,15,17-18H,8-11,13-14H2,1-2H3,(H,22,25)/t17-,18-/m0/s1	356.463				lincs	LSM-40791;	;formula	C20H28N4O2
chebi:106047				2-cyano-3-[2-(3,5-dimethylphenoxy)-4-oxo-3-pyrido[1,2-a]pyrimidinyl]-2-propenoic acid methyl ester		AEFLTQLCLGCAJJ-UHFFFAOYSA-N	InChI=1S/C21H17N3O4/c1-13-8-14(2)10-16(9-13)28-19-17(11-15(12-22)21(26)27-3)20(25)24-7-5-4-6-18(24)23-19/h4-11H,1-3H3	C21H17N3O4	CC1=CC(=CC(=C1)OC2=C(C(=O)N3C=CC=CC3=N2)C=C(C#N)C(=O)OC)C	375.378		chebi:35618		lincs	LSM-17408;	;formula	C21H17N3O4
chebi:68591				eurysterol A sulfonic acid		(3beta,5alpha,6beta)-5,6-dihydroxy-8,19-epoxycholestan-3-yl hydrogen sulfate	(3beta,5alpha,6beta)-5,6-dihydroxy-8,19-epoxycholestan-3-yl sulfonic acid	514.71500	[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]34CC[C@@H](C[C@]3(O)[C@H](O)C[C@@]21OC4)OS(O)(=O)=O)[C@H](C)CCCC(C)C	MWTQCWZOXMULHF-QZSJCTLHSA-N	eurysterol A hydrogen sulfate	InChI=1S/C27H46O7S/c1-17(2)6-5-7-18(3)20-8-9-21-24(20,4)12-11-22-25-13-10-19(34-35(30,31)32)14-27(25,29)23(28)15-26(21,22)33-16-25/h17-23,28-29H,5-16H2,1-4H3,(H,30,31,32)/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27+/m1/s1	C27H46O7S		chebi:16158	chebi:37407		formula	C27H46O7S
chebi:74499				(15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA		1194.25200	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C51H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h8-9,11-12,14-15,17-18,38-40,44-46,50,61-62H,4-7,10,13,16,19-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/b9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1	C51H86N7O17P3S	VSWHXAABAUMXIZ-TUGBWWEVSA-N	C30:4(omega-6)-CoA	(15Z,18Z,21Z,24Z)-triacontatetraenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}		chebi:61910	chebi:51006		formula	C51H86N7O17P3S
chebi:123289				N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-(4-morpholinyl)aniline		RGEGCNAFEBALIM-UHFFFAOYSA-N	InChI=1S/C21H27BrN2O3/c1-3-26-20-14-16(13-19(22)21(20)27-4-2)15-23-17-5-7-18(8-6-17)24-9-11-25-12-10-24/h5-8,13-14,23H,3-4,9-12,15H2,1-2H3	CCOC1=C(C(=CC(=C1)CNC2=CC=C(C=C2)N3CCOCC3)Br)OCC	435.355	C21H27BrN2O3				lincs	LSM-34731;	;formula	C21H27BrN2O3
chebi:69660				Athrolide C, (rel)-		rel-1S,7R,10(H)R-4-oxo-6S-[(Z)-2-methyl-2-butenoyloxy]-8S-(3-hydroxy-3-methyl-butanoyloxy)pseudoguaia-2(3),11-(13)-dien-9R,12-olide	InChI=1S/C25H32O8/c1-8-12(2)22(28)33-21-18-14(4)23(29)32-19(20(18)31-17(27)11-24(5,6)30)13(3)15-9-10-16(26)25(15,21)7/h8-10,13,15,18-21,30H,4,11H2,1-3,5-7H3/b12-8-/t13-,15-,18+,19+,20-,21-,25-/m0/s1	[H][C@]12OC(=O)C(=C)[C@]([H])([C@@H]1OC(=O)CC(C)(C)O)[C@H](OC(=O)C(\\C)=C/C)[C@]1(C)C(=O)C=C[C@@]1([H])[C@@H]2C	460.51680	C25H32O8	BJUHMHABNCTBSM-TZDXKJQASA-N				pmid	21995542;	;formula	C25H32O8
chebi:8753				RI		I[*]	RI	126.904	IR				kegg	C01321;	;formula	IR
chebi:50644				2,3-dinitronaphthalene		2,3-dinitronaphthalene	IBKNJPIEUANCFH-UHFFFAOYSA-N	C10H6N2O4	218.16572	[O-][N+](=O)c1cc2ccccc2cc1[N+]([O-])=O	InChI=1S/C10H6N2O4/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16/h1-6H		chebi:50636		beilstein	2215924;	;cas	1875-63-4;	;formula	C10H6N2O4
chebi:102698				LSM-14045		C32H38N2O4	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H](C)C4=CC=CC=C4)[C@@H](C)CO	514.656	InChI=1S/C32H38N2O4/c1-22-18-34(23(2)20-35)32(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-38-30(22)19-33(4)31(36)24(3)25-12-6-5-7-13-25/h5-17,22-24,30,35H,18-21H2,1-4H3/t22-,23-,24+,30-/m0/s1	VTQGPDBOURHJNB-WAHOFHFDSA-N		chebi:22160		lincs	LSM-14045;	;formula	C32H38N2O4
chebi:112091				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		483.604	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C	InChI=1S/C26H37N5O4/c1-6-7-25(32)29-21-8-9-23-22(10-21)26(33)30(4)15-24(34-5)18(2)13-31(19(3)16-35-23)14-20-11-27-17-28-12-20/h8-12,17-19,24H,6-7,13-16H2,1-5H3,(H,29,32)/t18-,19-,24+/m1/s1	C26H37N5O4	XOGLRDBIQQOPTC-IECBHUPTSA-N		chebi:24995		lincs	LSM-23504;	;formula	C26H37N5O4
chebi:34692				dicofol		Mitigan	C14H9Cl5O	p,p-dicofol	1,1-bis(4-chlorophenyl)-2,2,2-trichloroethanol	Kelthane	4-chloro-alpha-(4-chlorophenyl)-alpha-(trichloromethyl)benzenemethanol	4,4'-dichloro-alpha-(trichloromethyl)benzhydrol	UOAMTSKGCBMZTC-UHFFFAOYSA-N	2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethanol	Acarin	370.48416	Dicofol	OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl	InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H	DTMC	di-(p-chlorophenyl)trichloromethylcarbinol	2,2,2-trichloro-1,1-bis(p-chlorophenyl)ethanol	1,1-bis(p-chlorophenyl)-2,2,2-trichloroethanol		chebi:26878		cas	115-32-2;	;beilstein	1886299;	;kegg	C14301;	;formula	C14H9Cl5O
chebi:96345				2-fluoro-N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@H]1CN(C)C(=O)C3=CC=CC=C3F)[C@@H](C)CO	KBQBGAWQEUXRRY-JXQFQVJHSA-N	InChI=1S/C26H31FN2O6S/c1-18-15-29(19(2)17-30)36(32,33)25-12-11-20(8-7-13-34-4)14-23(25)35-24(18)16-28(3)26(31)21-9-5-6-10-22(21)27/h5-6,9-12,14,18-19,24,30H,13,15-17H2,1-4H3/t18-,19-,24-/m0/s1	C26H31FN2O6S	518.600				lincs	LSM-7724;	;formula	C26H31FN2O6S
chebi:84993				1-octadecenoyl-2-octadecadienoyl-sn-glycero-3-phospho-(1'-sn-glycerol)		773.0285	C42H77O10P	OC[C@H](O)COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O	PG 18:1/18:2		chebi:64961		formula	C42H77O10P
chebi:124015				4-(dimethylamino)-N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C29H50N4O7S/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-41(7,37)38)13-14-26(25)40-23(3)11-8-9-16-39-27(21)19-32(6)28(35)12-10-15-31(4)5/h13-14,17,21-23,27,30,34H,8-12,15-16,18-20H2,1-7H3/t21-,22+,23-,27+/m1/s1	C29H50N4O7S	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	MTZUJVYQNWSRMQ-IDIXZGLXSA-N	598.797		chebi:24995		lincs	LSM-35457;	;formula	C29H50N4O7S
chebi:117116				[3-[(2-chlorophenoxy)methyl]phenyl]-(2,6-dimethyl-4-morpholinyl)methanone		C20H22ClNO3	CC1CN(CC(O1)C)C(=O)C2=CC(=CC=C2)COC3=CC=CC=C3Cl	InChI=1S/C20H22ClNO3/c1-14-11-22(12-15(2)25-14)20(23)17-7-5-6-16(10-17)13-24-19-9-4-3-8-18(19)21/h3-10,14-15H,11-13H2,1-2H3	PNPVKLYBTXEAOU-UHFFFAOYSA-N	359.847				lincs	LSM-28563;	;formula	C20H22ClNO3
chebi:117528				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide		GRQDGDFBWRYOPG-BKVCSMAQSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	516.586	C30H32N2O6	InChI=1S/C30H32N2O6/c1-36-18-29(35)32-22-11-12-26-24(13-22)25-14-23(37-27(17-33)30(25)38-26)15-28(34)31-16-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-13,23,25,27,30,33H,14-18H2,1H3,(H,31,34)(H,32,35)/t23-,25-,27-,30+/m0/s1				lincs	LSM-28977;	;formula	C30H32N2O6
chebi:111733				1-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-cyclohexylurea		InChI=1S/C31H42N4O6/c1-20-15-35(21(2)18-36)30(37)24-10-7-11-25(33-31(38)32-23-8-5-4-6-9-23)29(24)41-28(20)17-34(3)16-22-12-13-26-27(14-22)40-19-39-26/h7,10-14,20-21,23,28,36H,4-6,8-9,15-19H2,1-3H3,(H2,32,33,38)/t20-,21+,28-/m1/s1	QXBUWZYZXJXLTK-PHVLTXCSSA-N	C31H42N4O6	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	566.690				lincs	LSM-23147;	;formula	C31H42N4O6
chebi:34637				Chromanol 293B		C15H20N2O4S	InChI=1S/C15H20N2O4S/c1-5-22(19,20)17(4)13-11-8-10(9-16)6-7-12(11)21-15(2,3)14(13)18/h6-8,13-14,18H,5H2,1-4H3/t13-,14+/m0/s1	HVSJHHXUORMCGK-UONOGXRCSA-N	CCS(=O)(=O)N(C)[C@@H]1[C@@H](O)C(C)(C)Oc2ccc(cc12)C#N	Chromanol 293B	324.397				cas	163163-23-3;	;lincs	LSM-20970;	;kegg	C13820;	;formula	C15H20N2O4S
chebi:65460				avicularin		2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl alpha-L-arabinofuranoside	Quercetin 3-alpha-L-arabinofuranoside	InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20-/m0/s1	BDCDNTVZSILEOY-UXYNSRGZSA-N	OC[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O	Fenicularin	434.35030	Avicularoside	Avicularine	C20H18O11		chebi:37572		hmdb	HMDB30860;	;formula	C20H18O11;	;lipid_maps_instance	LMPK12112167;	;cas	572-30-5;	;pmid	21226126	12787957	17177509	14600382	17269066	22305062	2631115	22953911;	;reaxys	100404
chebi:88892				TG(18:2(9Z,12Z)/16:0/18:3(9Z,12Z,15Z))[iso6]		VFDCLCMTXUEIHM-BZMDPMQBSA-N	853.349	(2R)-2-(hexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	TAG(18:2w6/16:0/18:3w3)	Tracylglycerol(18:2n6/16:0/18:3n3)	InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,52H,4-6,8-9,11-15,18,21-24,29-51H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,28-26-/t52-/m0/s1	TAG(18:2/16:0/18:3)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O	TG(18:2/16:0/18:3)	1-Linoleoyl-2-palmitoyl-3-a-linolenoyl-glycerol	Tracylglycerol(18:2/16:0/18:3)	C55H96O6	Tracylglycerol(52:5)	TAG(18:2n6/16:0/18:3n3)	TG(18:2w6/16:0/18:3w3)	TAG(52:5)	Tracylglycerol(18:2w6/16:0/18:3w3)	1-Linoleoyl-2-palmitoyl-3-alpha-linolenoyl-glycerol	Triacylglycerol	TG(52:5)	Triglyceride	TG(18:2n6/16:0/18:3n3)		chebi:17855		hmdb	HMDB10473;	;pmid	20671299;	;formula	C55H96O6
chebi:94562				(2R)-1-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methyl-6-pyrrolo[2,1-f][1,2,4]triazinyl]oxy]-2-propanol		WCWUXEGQKLTGDX-LLVKDONJSA-N	CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NN4C3=C(C(=C4)OC[C@@H](C)O)C	370.378	C19H19FN4O3	InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1		chebi:35618		lincs	LSM-5421;	;formula	C19H19FN4O3
chebi:96060				2-fluoro-N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C28H29FN4O5S/c1-19-16-33(20(2)18-34)28(35)23-13-22(11-10-21-7-6-12-30-14-21)15-31-27(23)38-25(19)17-32(3)39(36,37)26-9-5-4-8-24(26)29/h4-9,12-15,19-20,25,34H,16-18H2,1-3H3/t19-,20-,25-/m1/s1	C28H29FN4O5S	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@H](C)CO	QUERDMQYNZTGQF-UMEGOILYSA-N	552.619		chebi:35358		lincs	LSM-7439;	;formula	C28H29FN4O5S
chebi:133838				Yanuthone J		C/C(=C\\CC\\C(\\C)=C\\C[C@]12C(C=C(C([C@H]1O2)O)COC(CC(CC(O)=O)(C)O)=O)=O)/CCCC(C)(C)O	InChI=1S/C28H42O9/c1-18(10-7-12-26(3,4)34)8-6-9-19(2)11-13-28-21(29)14-20(24(33)25(28)37-28)17-36-23(32)16-27(5,35)15-22(30)31/h8,11,14,24-25,33-35H,6-7,9-10,12-13,15-17H2,1-5H3,(H,30,31)/b18-8+,19-11+/t24?,25-,27?,28+/m1/s1	C28H42O9	522.629	HMSKAMXAOALZEP-XGZDQNCSSA-N		chebi:133075		formula	C28H42O9
chebi:132804				UDP-N-acetyl-alpha-D-galactosamine 4-sulfate		UDP-N-acetyl-D-galactosamine 4-sulfate	C17H27N3O20P2S	C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS(=O)(=O)O)O)NC(=O)C)(=O)O)(=O)O	Uridine diphosphate-N-acetylgalactosamine 4-sulfate	InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/t7-,8-,10-,11-,12-,13-,14+,15-,16-/m1/s1	Udp-N-acetylgalactosamine 4-sulfate	687.419	Udp-Ga1NAc-S	ITVFJXYJMFKBES-ACMLXWNCSA-N		chebi:17550		cas	3863-56-7;	;kegg	C04426;	;formula	C17H27N3O20P2S
chebi:75026				1-stearoyl-2-palmitoyl-sn-glycero-3-phosphocholine		CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	PC(34:0)	Phosphatidylcholine(18:0/16:0)	1-C18:0-2-C16:0-phosphatidylcholine	PC(18:0/16:0)	C42H84NO8P	(2R)-2-(palmitoyloxy)-3-(stearoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	(2R)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	Phosphatidylcholine(34:0)	762.09200	BYSIMVBIJVBVPA-RRHRGVEJSA-N	InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1	1-octadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine		chebi:66855		hmdb	HMDB00436;	;reaxys	6258560;	;formula	C42H84NO8P;	;lipid_maps_instance	LMGP01010742
chebi:68421				plakortone N		[H][C@]12CC(=O)O[C@@]1(C)C[C@](C)(CCCCCCCCCCCCc1ccc(O)cc1)O2	InChI=1S/C26H40O4/c1-25(20-26(2)23(29-25)19-24(28)30-26)18-12-10-8-6-4-3-5-7-9-11-13-21-14-16-22(27)17-15-21/h14-17,23,27H,3-13,18-20H2,1-2H3/t23-,25-,26-/m0/s1	AVPPXTVRSKQLNJ-RNXOBYDBSA-N	(3aS,5S,6aS)-5-[12-(4-hydroxyphenyl)dodecyl]-5,6a-dimethyltetrahydrofuro[3,2-b]furan-2(3H)-one	C26H40O4	416.59340		chebi:37581		reaxys	21309212;	;formula	C26H40O4;	;pmid	21261297
chebi:96849				3-cyclohexyl-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C23H40N6O4	InChI=1S/C23H40N6O4/c1-17-12-29(18(2)15-30)22(31)10-7-11-28-13-20(25-26-28)16-33-21(17)14-27(3)23(32)24-19-8-5-4-6-9-19/h13,17-19,21,30H,4-12,14-16H2,1-3H3,(H,24,32)/t17-,18+,21+/m1/s1	APDMZOWNVCUUKT-LQWHRVPQSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3CCCCC3)N=N2)[C@@H](C)CO	464.602		chebi:24995		lincs	LSM-8228;	;formula	C23H40N6O4
chebi:10607				n-propyl gallate		ZTHYODDOHIVTJV-UHFFFAOYSA-N	n-Propyl gallate	C10H12O5	Propyl gallate	InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3	212.200	CCCOC(=O)c1cc(O)c(O)c(O)c1		chebi:27115		cas	121-79-9;	;kegg	C11155	D02382;	;formula	C10H12O5
chebi:68139				thunberginol F		(3Z)-3-(3,4-dihydroxybenzylidene)-7-hydroxy-2-benzofuran-1(3H)-one	CFXQRFYFWXTZOJ-QPEQYQDCSA-N	270.23690	Oc1cccc2\\C(OC(=O)c12)=C\\c1ccc(O)c(O)c1	InChI=1S/C15H10O5/c16-10-5-4-8(6-12(10)18)7-13-9-2-1-3-11(17)14(9)15(19)20-13/h1-7,16-18H/b13-7-	(Z)-3-((3,4-dihydroxyphenyl)methylene)-7-hydroxy-isobenzofuran-1(3H)-one	C15H10O5		chebi:37581		cas	147666-82-8;	;pmid	10465418	21650157;	;formula	C15H10O5;	;reaxys	6147567
chebi:36283				lythran		345.47732	[H][C@]12C[C@]3([H])CCCCN3[C@@]([H])(C1)c1ccccc1-c1cccc(\\C=C/CO2)c1	C24H27NO	MTRZJAQTFNGSJM-BDFAEJNJSA-N	lythran	InChI=1S/C24H27NO/c1-2-12-23-22(11-1)19-9-5-7-18(15-19)8-6-14-26-21-16-20-10-3-4-13-25(20)24(23)17-21/h1-2,5-9,11-12,15,20-21,24H,3-4,10,13-14,16-17H2/b8-6-/t20-,21-,24-/m0/s1				formula	C24H27NO
chebi:4402				Denudatine		CCN1C[C@]2(C)CCC[C@]34[C@H]1C(C[C@H]23)[C@@]12CC[C@@H]([C@H](O)[C@@H]41)C(=C)[C@H]2O	343.504	C22H33NO2	Denudatine	OVXLNQAYPUEDSI-CNEDWAKUSA-N	InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13-,14?,15-,16+,17-,18-,19-,20+,21+,22+/m1/s1				cas	26166-37-0;	;kegg	C08680;	;knapsack	C00001636	C00028165;	;formula	C22H33NO2
chebi:117738				N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		PRCUBQSECBZBSK-CHCBTGSZSA-N	C30H45N3O6S	575.762	InChI=1S/C30H45N3O6S/c1-21-10-13-26(14-11-21)40(36,37)31-25-12-15-28-27(17-25)30(35)33(23(3)20-34)18-22(2)29(19-32(5)6)38-16-8-7-9-24(4)39-28/h10-15,17,22-24,29,31,34H,7-9,16,18-20H2,1-6H3/t22-,23-,24+,29+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-29187;	;formula	C30H45N3O6S
chebi:3488				Cefluprenam		C20H25FN8O6S2	E 1077	Cefluprenam				cas	116853-25-9;	;kegg	D01054;	;formula	C20H25FN8O6S2
chebi:90926				tenofovir alafenamide		GS-7340	476.467	C21H29N6O5P	N1=CN=C2C(=C1N)N=CN2C[C@H](OC[P@](N[C@H](C(OC(C)C)=O)C)(=O)OC3=CC=CC=C3)C	GS 7340	TAF	tenofovir alafenamide	LDEKQSIMHVQZJK-CAQYMETFSA-N	InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1	propan-2-yl N-[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]-L-alaninate		chebi:25698	chebi:33308		wikipedia	Tenofovir_alafenamide;	;kegg	D10428;	;formula	C21H29N6O5P;	;cas	379270-37-8;	;drugbank	DB09299;	;reaxys	8948831
chebi:111868				N-[(5R,6R,9R)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCCCC3	C25H39N3O6S	509.661	JGDPUHQSCGHVAS-PNCHPQGNSA-N	InChI=1S/C25H39N3O6S/c1-17-14-28(24(29)19-9-7-6-8-10-19)18(2)16-34-22-13-20(26-35(5,31)32)11-12-21(22)25(30)27(3)15-23(17)33-4/h11-13,17-19,23,26H,6-10,14-16H2,1-5H3/t17-,18-,23+/m1/s1		chebi:24995		lincs	LSM-23281;	;formula	C25H39N3O6S
chebi:113563				N-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)C)[C@@H](C)CO	399.507	C18H29N3O5S	NGOQGDZIZPAXSN-DVOMOZLQSA-N	InChI=1S/C18H29N3O5S/c1-12-9-21(13(2)11-22)18(23)14-7-6-8-15(19-27(5,24)25)17(14)26-16(12)10-20(3)4/h6-8,12-13,16,19,22H,9-11H2,1-5H3/t12-,13+,16-/m1/s1		chebi:35358		lincs	LSM-24995;	;formula	C18H29N3O5S
chebi:29317				selanide		selanide	hydrogenselenide	InChI=1S/H2Se/h1H2/p-1	HSe(-)	hydrogen(selenide)(1-)	79.96794	SPVXKVOXSXTJOY-UHFFFAOYSA-M	HSe	[Se-][H]				gmelin	773467;	;formula	HSe
chebi:69828				17-hydroxyjolkinolide B		[H][C@]12O[C@]11CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])[C@@]1([H])O[C@]11OC(=O)C(CO)=C21	346.41740	ORPHDWFMIUUKJM-MCDHERAVSA-N	(4aR,6aS,7aR,10aR,11aR,11bR,11cR)-8-(Hydroxymethyl)-4,4,11c-trimethyl-1,2,3,4,4a,5,6,11a,11b,11c-decahydrobisoxireno[3,4:1,10a]phenanthro[3,2-b]furan-9(7aH)-one	C20H26O5	InChI=1S/C20H26O5/c1-17(2)6-4-7-18(3)11(17)5-8-19-13(18)15-20(24-15)12(14(19)23-19)10(9-21)16(22)25-20/h11,13-15,21H,4-9H2,1-3H3/t11-,13+,14-,15-,18-,19+,20-/m1/s1		chebi:49193		pmid	21534540;	;formula	C20H26O5
chebi:126258				[(1R)-1'-[(2-chlorophenyl)methyl]-7-methoxy-9-methyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C25H30ClN3O2	YFIUIDDMASQDMF-NRFANRHFSA-N	InChI=1S/C25H30ClN3O2/c1-28-22-13-18(31-2)7-8-19(22)23-24(28)21(15-30)27-16-25(23)9-11-29(12-10-25)14-17-5-3-4-6-20(17)26/h3-8,13,21,27,30H,9-12,14-16H2,1-2H3/t21-/m0/s1	439.978	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CCN(CC4)CC5=CC=CC=C5Cl)CO				lincs	LSM-37824;	;formula	C25H30ClN3O2
chebi:111242				N-[4-oxo-5-(2-oxo-1H-indol-3-ylidene)-2-thiazolyl]benzenesulfonamide		C1=CC=C(C=C1)S(=O)(=O)NC2=NC(=O)C(=C3C4=CC=CC=C4NC3=O)S2	InChI=1S/C17H11N3O4S2/c21-15-13(11-8-4-5-9-12(11)18-15)14-16(22)19-17(25-14)20-26(23,24)10-6-2-1-3-7-10/h1-9H,(H,18,21)(H,19,20,22)	385.420	QFUSEKPMUWRICY-UHFFFAOYSA-N	C17H11N3O4S2		chebi:35358		lincs	LSM-22698;	;formula	C17H11N3O4S2
chebi:126126				(8S,9R,10R)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		434.575	InChI=1S/C26H34N4O2/c31-18-24-25(20-11-9-19(10-12-20)21-6-5-13-27-16-21)23-17-29(14-3-4-15-30(23)24)26(32)28-22-7-1-2-8-22/h5-6,9-13,16,22-25,31H,1-4,7-8,14-15,17-18H2,(H,28,32)/t23-,24+,25-/m1/s1	C26H34N4O2	RPTGGNGSRVNLFR-DSNGMDLFSA-N	C1CCC(C1)NC(=O)N2CCCCN3[C@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CN=CC=C5				lincs	LSM-37693;	;formula	C26H34N4O2
chebi:65758				dianversicoside D		3beta-hydroxyolean-12-en-23alpha,28beta-dioic acid 28-O-[beta-D-glucopyranosyl(1->3)]{[beta-D-glucopyranosyl(1->2)][beta-D-6-O-((3S)-3-hydroxy-3-methylglutaryl)glucopyranosyl(1->6)]}-beta-D-glucopyranoside	C60H94O29	InChI=1S/C60H94O29/c1-54(2)14-16-60(17-15-57(5)25(26(60)18-54)8-9-31-56(4)12-11-33(63)59(7,52(77)78)32(56)10-13-58(31,57)6)53(79)89-50-45(76)46(87-48-43(74)40(71)36(67)27(21-61)83-48)39(70)30(85-50)24-82-51-47(88-49-44(75)41(72)37(68)28(22-62)84-49)42(73)38(69)29(86-51)23-81-35(66)20-55(3,80)19-34(64)65/h8,26-33,36-51,61-63,67-76,80H,9-24H2,1-7H3,(H,64,65)(H,77,78)/t26-,27+,28+,29+,30+,31+,32+,33-,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46-,47+,48-,49-,50-,51+,55-,56+,57+,58+,59-,60-/m0/s1	NMZXWJLQTSMVIG-YDKKYBOASA-N	1279.37100	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](COC(=O)C[C@@](C)(O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(C)CC3)[C@@H]1O		chebi:33308	chebi:24669		pmid	19290648;	;formula	C60H94O29;	;reaxys	19700155
chebi:97077				N-[(2R,3S)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-4-oxanecarboxamide		InChI=1S/C22H36N2O6S/c1-17(21(29-4)15-23(3)22(26)19-10-12-30-13-11-19)14-24(18(2)16-25)31(27,28)20-8-6-5-7-9-20/h5-9,17-19,21,25H,10-16H2,1-4H3/t17-,18-,21-/m0/s1	SLHJHGLJXJFOQY-WFXMLNOXSA-N	456.598	C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@H](CN(C)C(=O)C2CCOCC2)OC	C22H36N2O6S		chebi:35358		lincs	LSM-8456;	;formula	C22H36N2O6S
chebi:111037				N-[[(3S,9R,10R)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C35H50N4O6	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	OQPYQZIBKYAWRE-UJFVLINRSA-N	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h13-18,20,24-27,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26+,32+/m1/s1	622.796		chebi:24995		lincs	LSM-22480;	;formula	C35H50N4O6
chebi:43295		chebi:33071	chebi:471711	chebi:43292		indoline		C1Cc2ccccc2N1	dihydroindole	LPAGFVYQRIESJQ-UHFFFAOYSA-N	C8H9N	INDOLINE	119.16380	2,3-dihydro-1H-indole	InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2				beilstein	111915;	;pdbechem	IDM;	;formula	119.16380	C8H9N;	;gmelin	27284;	;cas	496-15-1;	;pmid	17378546
chebi:36068				cyclo-trialuminium		trialuminum	InChI=1S/3Al	cyclo-trialuminium	[Al]1[Al]=[Al]1	Al3	80.94461	GSQKXUNYYCYYKT-UHFFFAOYSA-N		chebi:33631		gmelin	952;	;formula	Al3
chebi:106045				1-(4-chlorophenyl)-N-(1-methoxypropan-2-yl)-4-pyrazolo[3,4-d]pyrimidinamine		C15H16ClN5O	317.774	CC(COC)NC1=NC=NC2=C1C=NN2C3=CC=C(C=C3)Cl	InChI=1S/C15H16ClN5O/c1-10(8-22-2)20-14-13-7-19-21(15(13)18-9-17-14)12-5-3-11(16)4-6-12/h3-7,9-10H,8H2,1-2H3,(H,17,18,20)	BTFGRCQEMPUWNL-UHFFFAOYSA-N				lincs	LSM-17406;	;formula	C15H16ClN5O
chebi:2355				AMCC		AMCC	MXRPNYMMDLFYDL-YFKPBYRVSA-N	220.248	N-Acetyl-S-(N-methylcarbamoyl)cysteine	CNC(=O)SC[C@H](NC(C)=O)C(O)=O	InChI=1S/C7H12N2O4S/c1-4(10)9-5(6(11)12)3-14-7(13)8-2/h5H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12)/t5-/m0/s1	C7H12N2O4S		chebi:51569		cas	103974-29-4;	;kegg	C11490;	;formula	C7H12N2O4S
chebi:31729				Isoniazid calcium pyruvate		Isoniazid calcium pyruvate	Pyruvic acid calcium isoniazid	2C9H8N3O3.Ca				cas	3428-05-5;	;kegg	D01501;	;formula	2C9H8N3O3.Ca
chebi:121918				N-[3-[6-(1-azepanyl)-3-pyridazinyl]phenyl]-4-methylbenzenesulfonamide		C23H26N4O2S	InChI=1S/C23H26N4O2S/c1-18-9-11-21(12-10-18)30(28,29)26-20-8-6-7-19(17-20)22-13-14-23(25-24-22)27-15-4-2-3-5-16-27/h6-14,17,26H,2-5,15-16H2,1H3	MXJALHAZCLSOIQ-UHFFFAOYSA-N	CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C3=NN=C(C=C3)N4CCCCCC4	422.545				lincs	LSM-33361;	;formula	C23H26N4O2S
chebi:117031				N-[5-(2-furanyl)-1,3,4-oxadiazol-2-yl]-4-(1-pyrrolidinylsulfonyl)benzamide		InChI=1S/C17H16N4O5S/c22-15(18-17-20-19-16(26-17)14-4-3-11-25-14)12-5-7-13(8-6-12)27(23,24)21-9-1-2-10-21/h3-8,11H,1-2,9-10H2,(H,18,20,22)	388.399	C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=NN=C(O3)C4=CC=CO4	C17H16N4O5S	JRQNLDYCUYPJAL-UHFFFAOYSA-N		chebi:35358		lincs	LSM-28479;	;formula	C17H16N4O5S
chebi:122307				N-[3-(dimethylamino)propyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]acetamide		CN(C)CCCNC(=O)C[C@@H]1CC[C@H]([C@H](O1)CO)NC(=O)CC2=CN=CC=C2	IHGRXRHOBYYXJU-RCCFBDPRSA-N	392.493	C20H32N4O4	InChI=1S/C20H32N4O4/c1-24(2)10-4-9-22-19(26)12-16-6-7-17(18(14-25)28-16)23-20(27)11-15-5-3-8-21-13-15/h3,5,8,13,16-18,25H,4,6-7,9-12,14H2,1-2H3,(H,22,26)(H,23,27)/t16-,17+,18+/m0/s1				lincs	LSM-33750;	;formula	C20H32N4O4
chebi:92805				N-[2-(3,4-diethoxyphenyl)ethyl]-4-phenoxybenzamide		CCOC1=C(C=C(C=C1)CCNC(=O)C2=CC=C(C=C2)OC3=CC=CC=C3)OCC	405.487	InChI=1S/C25H27NO4/c1-3-28-23-15-10-19(18-24(23)29-4-2)16-17-26-25(27)20-11-13-22(14-12-20)30-21-8-6-5-7-9-21/h5-15,18H,3-4,16-17H2,1-2H3,(H,26,27)	C25H27NO4	FUDUOOSWCQXIFI-UHFFFAOYSA-N				lincs	LSM-3014;	;formula	C25H27NO4
chebi:78879				monoalkylglycerophosphoserine(1-)		C6H11NO8PR2	[NH3+][C@@H](COP([O-])(=O)OCC(CO[*])O[*])C([O-])=O		chebi:62643		formula	C6H11NO8PR2
chebi:101846				LSM-13208		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)[C@@H](C)CO	GTRXSASKUSVSHJ-IHMCZWCLSA-N	C30H36N2O6S	552.684	InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)28-15-8-7-14-27(28)26-13-6-5-10-23(26)20-38-29(21)18-31(3)39(35,36)25-12-9-11-24(16-25)37-4/h5-16,21-22,29,33H,17-20H2,1-4H3/t21-,22-,29+/m0/s1		chebi:35358		lincs	LSM-13208;	;formula	C30H36N2O6S
chebi:68727				mollicellin N		FMZRBSGCMFABIX-UHFFFAOYSA-N	398.36280	8,13-dihydroxy-2,2,5,10-tetramethyl-4,11-dioxo-3,4-dihydro-2H,11H-chromeno[6,7-b][1,4]benzodioxepine-7-carbaldehyde	Cc1cc(O)c(C=O)c2Oc3c(C)c4C(=O)CC(C)(C)Oc4c(O)c3OC(=O)c12	InChI=1S/C21H18O8/c1-8-5-11(23)10(7-22)17-13(8)20(26)28-19-15(25)18-14(9(2)16(19)27-17)12(24)6-21(3,4)29-18/h5,7,23,25H,6H2,1-4H3	C21H18O8		chebi:17478	chebi:75939		chemspider	24674002;	;reaxys	19895969;	;formula	C21H18O8;	;pmid	19663417
chebi:97765				LSM-9144		BKGRDMUHEKXYSB-QQUTXWOLSA-N	C26H27N5O5	489.524	InChI=1S/C26H27N5O5/c1-29(2)26(35)22-18(14-32)21-13-30-20(23(22)31(21)25(34)19-12-27-10-11-28-19)9-8-17(24(30)33)15-4-6-16(36-3)7-5-15/h4-12,18,21-23,32H,13-14H2,1-3H3/t18-,21-,22+,23+/m1/s1	CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)OC)[C@@H]1N2C(=O)C5=NC=CN=C5)CO				lincs	LSM-9144;	;formula	C26H27N5O5
chebi:111583				(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		431.612	ISZUZFSFVMPJQK-AXHZCLLHSA-N	InChI=1S/C25H41N3O3/c1-18-14-28(19(2)17-29)25(30)22-13-21(26(3)4)11-12-23(22)31-24(18)16-27(5)15-20-9-7-6-8-10-20/h11-13,18-20,24,29H,6-10,14-17H2,1-5H3/t18-,19-,24+/m0/s1	C25H41N3O3	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3CCCCC3)[C@@H](C)CO		chebi:23665		lincs	LSM-22997;	;formula	C25H41N3O3
chebi:36621				quinazoline		130.14672	1,3-benzodiazine	1,3-diazanaphthalene	C8H6N2	5,6-benzopyrimidine	InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H	Chinazolin	benzo[a]pyrimidine	phenmiazine	quinazoline	JWVCLYRUEFBMGU-UHFFFAOYSA-N	c1ccc2ncncc2c1				cas	253-82-7;	;beilstein	109370;	;gmelin	663230;	;formula	C8H6N2
chebi:92375				4-[[4-(4-chlorophenyl)-2-thiazolyl]amino]phenol		C1=CC(=CC=C1C2=CSC(=N2)NC3=CC=C(C=C3)O)Cl	ZFGXZJKLOFCECI-UHFFFAOYSA-N	C15H11ClN2OS	302.780	InChI=1S/C15H11ClN2OS/c16-11-3-1-10(2-4-11)14-9-20-15(18-14)17-12-5-7-13(19)8-6-12/h1-9,19H,(H,17,18)				lincs	LSM-2462;	;formula	C15H11ClN2OS
chebi:96202				(2S,3S)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		467.577	RXPBILAYEMNMFE-WZOHSFFVSA-N	CCCC#CC1=CC2=C(N=C1)O[C@@H]([C@H](CN(C2=O)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3F	C27H34FN3O3	InChI=1S/C27H34FN3O3/c1-5-6-7-10-21-13-23-26(29-14-21)34-25(19(2)15-31(27(23)33)20(3)18-32)17-30(4)16-22-11-8-9-12-24(22)28/h8-9,11-14,19-20,25,32H,5-6,15-18H2,1-4H3/t19-,20+,25+/m0/s1				lincs	LSM-7581;	;formula	C27H34FN3O3
chebi:70207				Tunicyclin B		GLZHBDNWBMMQBD-BKTPBXFMSA-N	InChI=1S/C35H48N8O9/c1-18(2)12-23-31(48)42-29(19(3)4)34(51)37-15-28(46)38-26(17-45)35(52)43-11-7-10-27(43)33(50)41-25(16-44)32(49)40-24(30(47)39-23)13-20-14-36-22-9-6-5-8-21(20)22/h5-6,8-9,13-14,18-19,23,25-27,29,36,44-45H,7,10-12,15-17H2,1-4H3,(H,37,51)(H,38,46)(H,39,47)(H,40,49)(H,41,50)(H,42,48)/b24-13-/t23-,25-,26-,27-,29-/m0/s1	724.80380	C35H48N8O9	CC(C)C[C@@H]1NC(=O)\\C(NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC1=O)C(C)C)=C\\c1c[nH]c2ccccc12	cyclo-(L-Pro-L-Ser-deltaZ-Trp-L-Leu-L-Val-Gly-L-Ser)		chebi:23449		pmid	21070025;	;formula	C35H48N8O9
chebi:97219				N-[(4R,7R,8R)-8-methoxy-5-[(4-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C29H39N3O5	509.638	InChI=1S/C29H39N3O5/c1-19-15-32(16-21-6-11-24(35-4)12-7-21)20(2)18-37-26-13-10-23(30-28(33)22-8-9-22)14-25(26)29(34)31(3)17-27(19)36-5/h6-7,10-14,19-20,22,27H,8-9,15-18H2,1-5H3,(H,30,33)/t19-,20-,27+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=C(C=C4)OC	SOKZPMDKQQIJSP-DVHCVUMVSA-N		chebi:24995		lincs	LSM-8598;	;formula	C29H39N3O5
chebi:37995				4-(4-dimethylaminostyryl)-1-ethylpyridinium iodide		4-(p-dimethylaminostyryl)-1-ethylpyridinium iodide	4-{2-[4-(dimethylamino)phenyl]vinyl}-1-ethylpyridinium iodide	[I-].[H]C(=C([H])c1cc[n+](CC)cc1)c1ccc(cc1)N(C)C	InChI=1S/C17H21N2.HI/c1-4-19-13-11-16(12-14-19)6-5-15-7-9-17(10-8-15)18(2)3;/h5-14H,4H2,1-3H3;1H/q+1;/p-1	QALDEYCJTBAWJV-UHFFFAOYSA-M	C17H21IN2	4-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylpyridinium iodide	380.26659				beilstein	7106569;	;formula	C17H21IN2
chebi:17979		chebi:21424	chebi:58338	chebi:6325	chebi:13189		aldehydo-L-xylose		L-Xylose	InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m1/s1	L(+)-Xylose	PYMYPHUHKUWMLA-WISUUJSJSA-N	L-Xylofuranose	150.12990	L-Xyl	L-xylo-pentose	L-xylose	C5H10O5	[H]C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO		chebi:65328		cas	609-06-3;	;reaxys	1723080;	;formula	C5H10O5;	;pmid	12596851
chebi:93966				(3S,3'S,4'R,6'S,8'R,8'aR)-8'-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-oxomethyl]-6'-[4-(2-hydroxyethoxy)phenyl]-5-[2-(4-methoxyphenyl)ethynyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione		C55H49N3O9	RKZHAKBSCCRTSX-RXUISWLBSA-N	InChI=1S/C55H49N3O9/c1-63-41-21-16-34(17-22-41)14-15-35-18-25-44-43(30-35)55(54(62)56-44)47(52(60)57-27-26-39-31-45(64-2)46(65-3)32-40(39)33-57)49-53(61)67-50(37-12-8-5-9-13-37)48(36-10-6-4-7-11-36)58(49)51(55)38-19-23-42(24-20-38)66-29-28-59/h4-13,16-25,30-32,47-51,59H,26-29,33H2,1-3H3,(H,56,62)/t47-,48-,49-,50+,51+,55-/m1/s1	COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)NC(=O)[C@@]34[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N9CCC%10=CC(=C(C=C%10C9)OC)OC	895.994				lincs	LSM-4549;	;formula	C55H49N3O9
chebi:103471				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		InChI=1S/C32H49N3O6S/c1-7-17-34(6)21-31-24(3)20-35(25(4)22-36)32(37)29-19-27(33-42(38,39)28-14-11-23(2)12-15-28)13-16-30(29)41-26(5)10-8-9-18-40-31/h11-16,19,24-26,31,33,36H,7-10,17-18,20-22H2,1-6H3/t24-,25-,26+,31-/m0/s1	603.815	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	YZTWEKNKNNRJIX-PDTFHCFTSA-N	C32H49N3O6S		chebi:24995		lincs	LSM-14815;	;formula	C32H49N3O6S
chebi:68044				12-epi-19-O-methyldeoxoscalarin		444.64660	CO[C@@H]1OCC2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@]3(C)[C@@H]12	InChI=1S/C28H44O4/c1-17(29)32-22-15-21-26(4)13-8-12-25(2,3)19(26)11-14-27(21,5)20-10-9-18-16-31-24(30-7)23(18)28(20,22)6/h9,19-24H,8,10-16H2,1-7H3/t19-,20-,21+,22+,23+,24+,26-,27-,28+/m0/s1	C28H44O4	rel-(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-methoxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-13-yl acetate	MGLNUFHGBIDJLB-NWLMTDSXSA-N		chebi:47622		pmid	21341710;	;formula	C28H44O4;	;reaxys	10613854
chebi:101584				LSM-12947		WNHZFTQVONQUSH-QOJCHSLYSA-N	InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-7-5-6-16(12-24)21(18)30-11-10-17-8-9-19(29-4)20(31-17)14-26(3)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17-,19-,20+/m1/s1	C23H31N3O5	429.510	C[C@@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C		chebi:24995		lincs	LSM-12947;	;formula	C23H31N3O5
chebi:50495				sulfurodithioic S,S-acid		HOBBGWUQJYXTQU-UHFFFAOYSA-N	InChI=1S/H2O2S3/c1-5(2,3)4/h(H2,1,2,3,4)	H2O2S3	130.21268	sulfurodithioic S,S-acid	[H]SS(=O)(=O)S[H]		chebi:50493		formula	H2O2S3
chebi:38442				tetrachloromuconate(2-)		[O-]C(=O)C(Cl)=C(Cl)C(Cl)=C(Cl)C([O-])=O	C6Cl4O4	InChI=1S/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/p-2	2,3,4,5-tetrachloro-2,4-hexadienedioate	277.87260	2,3,4,5-tetrachlorohexa-2,4-dienedioate	OPEJMVTXTHBTBS-UHFFFAOYSA-L		chebi:38411		formula	C6Cl4O4
chebi:60725				dilauroyl phosphatidylglycerol		Dilauroylphosphatidylglycerol	C30H59O10P	610.75720	didodecanoyl phosphatidylglycerol	InChI=1S/C30H59O10P/c1-3-5-7-9-11-13-15-17-19-21-29(33)37-25-28(26-39-41(35,36)38-24-27(32)23-31)40-30(34)22-20-18-16-14-12-10-8-6-4-2/h27-28,31-32H,3-26H2,1-2H3,(H,35,36)	LHCZDUCPSRJDJT-UHFFFAOYSA-N	CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCC	1,2-dilauroylphosphatidylglycerol	C12:0 PG	C12:0 phosphatidylglycerol		chebi:17517	chebi:87659		pmid	1694860;	;formula	C30H59O10P;	;reaxys	2196723
chebi:93830				acetic acid [(1R,4bR,5R,10aR,12aR)-1-(3-furanyl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydro-1H-naphtho[2,1-f][2]benzopyran-5-yl] ester		466.567	VOUDTVRGPAGHGA-OMRKLITNSA-N	C28H34O6	InChI=1S/C28H34O6/c1-16(29)33-22-13-19-25(2,3)21(30)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)14-23(31)34-24(27)17-9-12-32-15-17/h8-9,11-12,14-15,18-19,22,24H,7,10,13H2,1-6H3/t18?,19?,22-,24+,26-,27-,28-/m1/s1	CC(=O)O[C@@H]1CC2[C@](C=CC(=O)C2(C)C)(C3[C@@]1(C4=CC(=O)O[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C				lincs	LSM-4375;	;formula	C28H34O6
chebi:68520				alkyl,acyl-sn-glycero-3-phosphoethanolamine		[H][C@@](CO[*])(COP(O)(=O)OCCN)O[*]	alkyl,acyl-sn-glycero-3-phosphoethanolamines	C5H12NO6PR2		chebi:36314		formula	C5H12NO6PR2
chebi:70161				Malyngamide 2		InChI=1S/C25H42ClNO6/c1-4-5-6-7-9-12-19(33-3)13-10-8-11-14-22(30)27-17-18(16-26)23-24(31)20(28)15-21(29)25(23,2)32/h8,10,16,19-21,23,28-29,32H,4-7,9,11-15,17H2,1-3H3,(H,27,30)/b10-8+,18-16-/t19-,20+,21+,23+,25-/m0/s1	CCCCCCC[C@@H](C\\C=C\\CCC(=O)NC\\C(=C\\Cl)[C@@H]1C(=O)[C@H](O)C[C@@H](O)[C@]1(C)O)OC	(E,7S)-N-[(E)-3-chloro-2-[(1S,2R,3R,5R)-2,3,5-trihydroxy-2-methyl-6-oxocyclohexyl]prop-2-enyl]-7-methoxytetradec-4-enamide	C25H42ClNO6	OEGLIHPBLJQCGW-DRBFKITJSA-N	488.05700				pmid	21155594;	;formula	C25H42ClNO6
chebi:38423				2,5-dichloro-trans,trans-muconic acid		210.99896	(2Z,4Z)-2,5-dichlorohexa-2,4-dienedioic acid	InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/b3-1-,4-2-	C6H4Cl2O4	OC(=O)C(\\Cl)=C\\C=C(/Cl)C(O)=O	HECLTTZJJYETPR-CCAGOZQPSA-N		chebi:38421		beilstein	1725837;	;formula	C6H4Cl2O4
chebi:103053				LSM-14399		KPHBLEYIQPKXAE-MWRLGJARSA-N	C24H21F2N5O4	481.452	InChI=1S/C24H21F2N5O4/c25-14-6-13(7-15(26)8-14)9-29-23(34)21-16(12-32)19-11-30-18(2-1-3-20(30)33)22(21)31(19)24(35)17-10-27-4-5-28-17/h1-8,10,16,19,21-22,32H,9,11-12H2,(H,29,34)/t16-,19-,21+,22+/m1/s1	C1[C@@H]2[C@H]([C@@H]([C@@H](N2C(=O)C3=NC=CN=C3)C4=CC=CC(=O)N41)C(=O)NCC5=CC(=CC(=C5)F)F)CO		chebi:37622		lincs	LSM-14399;	;formula	C24H21F2N5O4
chebi:125616				3-[2-(4-fluorophenyl)ethylamino]-1-methyl-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione		ZKJAZFUFPPSFCO-UHFFFAOYSA-N	CC1=C(C2=CC=CC=C2N1)C3=C(C(=O)N(C3=O)C)NCCC4=CC=C(C=C4)F	C22H20FN3O2	377.412	InChI=1S/C22H20FN3O2/c1-13-18(16-5-3-4-6-17(16)25-13)19-20(22(28)26(2)21(19)27)24-12-11-14-7-9-15(23)10-8-14/h3-10,24-25H,11-12H2,1-2H3				lincs	LSM-37170;	;formula	C22H20FN3O2
chebi:109044				2-[5-[2-[(4-methylphenyl)thio]-1-oxoethyl]-2-thiophenyl]acetic acid		C15H14O3S2	ZMVCRIFYVTXPMQ-UHFFFAOYSA-N	306.403	CC1=CC=C(C=C1)SCC(=O)C2=CC=C(S2)CC(=O)O	InChI=1S/C15H14O3S2/c1-10-2-4-11(5-3-10)19-9-13(16)14-7-6-12(20-14)8-15(17)18/h2-7H,8-9H2,1H3,(H,17,18)		chebi:35683		lincs	LSM-20442;	;formula	C15H14O3S2
chebi:96991				(8S,9S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C23H33Cl2N5O3	498.447	ATJIIPBEGAKQFE-PNLZDCPESA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)N=N2)[C@@H](C)CO	InChI=1S/C23H33Cl2N5O3/c1-16-10-30(17(2)14-31)23(32)5-4-8-29-12-19(26-27-29)15-33-22(16)13-28(3)11-18-6-7-20(24)21(25)9-18/h6-7,9,12,16-17,22,31H,4-5,8,10-11,13-15H2,1-3H3/t16-,17-,22+/m0/s1		chebi:24995		lincs	LSM-8370;	;formula	C23H33Cl2N5O3
chebi:97902				N-cyclobutyl-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]acetamide		391.462	OPNJNCHASNUPJL-OKZBNKHCSA-N	InChI=1S/C20H29N3O5/c1-27-15-7-5-14(6-8-15)22-20(26)23-17-10-9-16(28-18(17)12-24)11-19(25)21-13-3-2-4-13/h5-8,13,16-18,24H,2-4,9-12H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17-,18+/m0/s1	C20H29N3O5	COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)NC3CCC3				lincs	LSM-9281;	;formula	C20H29N3O5
chebi:17331		chebi:12491	chebi:7252	chebi:21682		N-benzoylanthranilate		240.23414	2-benzamidobenzoate	InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)/p-1	[O-]C(=O)c1ccccc1NC(=O)c1ccccc1	N-Benzoylanthranilate	2-(benzoylamino)benzoate	C14H10NO3	WXVLIIDDWFGYCV-UHFFFAOYSA-M	N-benzoylanthranilate		chebi:61666	chebi:22718		cas	579-93-1;	;kegg	C03141;	;formula	C14H10NO3
chebi:48930				(2R,3S)-3-carboxy-2,3-dihydroxypropanoate		InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2+	O[C@@H]([C@@H](O)C([O-])=O)C(O)=O	FEWJPZIEWOKRBE-XIXRPRMCSA-M	(2R,3S)-3-carboxy-2,3-dihydroxypropanoate	C4H5O6	149.07890		chebi:35400		gmelin	326917;	;formula	C4H5O6
chebi:101414				LSM-12777		C31H38N2O4	InChI=1S/C31H38N2O4/c1-22-17-33(23(2)20-34)31(35)28-15-9-8-14-27(28)26-13-7-5-12-25(26)21-37-30(22)19-32(3)18-24-11-6-10-16-29(24)36-4/h5-16,22-23,30,34H,17-21H2,1-4H3/t22-,23+,30-/m0/s1	502.646	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=CC=C4OC)[C@H](C)CO	VZCRYBFAFAJOLC-BURCIIJTSA-N				lincs	LSM-12777;	;formula	C31H38N2O4
chebi:86474				RO4929097		RO-4929097	Ro 4929097	2,2-dimethyl-N(1)-[(7S)-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl]-N(3)-(2,2,3,3,3-pentafluoropropyl)propanediamide	OJPLJFIFUQPSJR-INIZCTEOSA-N	469.40450	C22H20F5N3O3	InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1	CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@H]1c2ccccc2-c2ccccc2NC1=O		chebi:35779	chebi:24995		cas	847925-91-1;	;lincs	LSM-42762;	;pmid	25250858	22529266	25486598	25318436	25769658;	;formula	C22H20F5N3O3;	;reaxys	12194848
chebi:112072				4-methoxy-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		491.602	InChI=1S/C24H33N3O6S/c1-16-13-25-17(2)15-33-22-11-6-18(12-21(22)24(28)27(3)14-23(16)32-5)26-34(29,30)20-9-7-19(31-4)8-10-20/h6-12,16-17,23,25-26H,13-15H2,1-5H3/t16-,17-,23-/m0/s1	ZTWKONBDQSNZML-QQMNAOGKSA-N	C24H33N3O6S	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-23485;	;formula	C24H33N3O6S
chebi:130051				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		505.629	IAKBBZLEORGFOS-PMAPCBKXSA-N	C25H35N3O6S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC)[C@H](C)CO	InChI=1S/C25H35N3O6S/c1-17-13-28(18(2)16-29)25(30)21-7-6-8-22(26-35(5,31)32)24(21)34-23(17)15-27(3)14-19-9-11-20(33-4)12-10-19/h6-12,17-18,23,26,29H,13-16H2,1-5H3/t17-,18-,23-/m1/s1		chebi:35358		lincs	LSM-41602;	;formula	C25H35N3O6S
chebi:61282				wogonin 7-O-beta-D-glucuronide		InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/t15-,16-,17+,20-,22+/m0/s1	COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc(O)c2c1oc(cc2=O)-c1ccccc1	5-hydroxy-8-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid	C22H20O11	460.38760	LNOHXHDWGCMVCO-NTKSAMNMSA-N	5,7-dihydroxy-8-methoxyflavone 7-O-beta-D-glucuronide		chebi:15341	chebi:25401		reaxys	1337520;	;formula	C22H20O11;	;pmid	10724177
chebi:123238				5-(4-morpholinyl)-2-thiophen-2-yl-4-oxazolecarbonitrile		C12H11N3O2S	InChI=1S/C12H11N3O2S/c13-8-9-12(15-3-5-16-6-4-15)17-11(14-9)10-2-1-7-18-10/h1-2,7H,3-6H2	C1COCCN1C2=C(N=C(O2)C3=CC=CS3)C#N	XAGWXZRVFOZLMS-UHFFFAOYSA-N	261.301				lincs	LSM-34680;	;formula	C12H11N3O2S
chebi:67890				sotolone		4,5-Dimethyl-3-hydroxy-2,5-dihydrofuran-2-one	128.12590	Caramel furanone	UNYNVICDCJHOPO-UHFFFAOYSA-N	C6H8O3	InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3	CC1OC(=O)C(O)=C1C		chebi:50523		pmid	21381697;	;formula	C6H8O3
chebi:131148				2-amino-4,6-dimethyl-3-oxo-N1,N9-bis[(3R,6S,7S,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide		InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36-,37-,42+,43+,44-,45-,48-,49-/m0/s1	C62H86N12O16	C[C@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)N[C@H]6[C@@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C)N)C	1255.419	RJURFGZVJUQBHK-GIUPLMLQSA-N		chebi:35213		lincs	LSM-42703;	;formula	C62H86N12O16
chebi:68024				macaranone B		FQNPIKMQXFBSPC-OVCLIPMQSA-N	452.49630	C26H28O7	2-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxy-4-methoxyphenyl}-3,5,7-trihydroxy-4H-chromen-4-one	InChI=1S/C26H28O7/c1-14(2)6-5-7-15(3)8-9-17-18(10-11-20(32-4)23(17)29)26-25(31)24(30)22-19(28)12-16(27)13-21(22)33-26/h6,8,10-13,27-29,31H,5,7,9H2,1-4H3/b15-8+	COc1ccc(c(C\\C=C(/C)CCC=C(C)C)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O		chebi:28802	chebi:25401		reaxys	19726970;	;formula	C26H28O7;	;pmid	21401118
chebi:85440				very long-chain (R)-3-hydroxyacyl-CoA(4-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*]	a very-long-chain (3R)-3-hydroxyacyl-CoA	C24H35N7O18P3SR		chebi:57319		formula	C24H35N7O18P3SR
chebi:81311				1-Dehydro-[6]-gingerdione		290.35420	InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-12,18,20H,3-6H2,1-2H3/b9-7+,14-12-	C17H22O4	GPNSDXAINXYRNZ-YYKRUEADSA-N	CCCCC\\C(O)=C\\C(=O)\\C=C\\c1ccc(O)c(OC)c1		chebi:24689		kegg	C17746;	;formula	C17H22O4
chebi:30299				stibonous acid		156.78262	QBTHKWWCCRSFOA-UHFFFAOYSA-L	[H]O[Sb]([H])O[H]	stibonous acid	[SbH(OH)2]	InChI=1S/2H2O.Sb.H/h2*1H2;;/q;;+2;/p-2	hydridodihydroxidoantimony	H2SbHO2	H3O2Sb				formula	H3O2Sb
chebi:42320		chebi:42314	chebi:37732		beta-D-fructopyranose 1-phosphate		1-O-PHOSPHONO-BETA-D-FRUCTOPYRANOSE	O[C@@H]1CO[C@](O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O	beta-D-fructopyranose 1-(dihydrogen phosphate)	1-O-phosphono-beta-D-fructopyranose	InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1	260.13578	C6H13O9P	HXRNACQBNUPKDX-ARQDHWQXSA-N		chebi:37516		beilstein	2469539;	;pdbechem	F1P;	;formula	C6H13O9P	260.13578
chebi:127580				1-[(3S,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		InChI=1S/C40H48Cl2N4O5/c1-26-22-46(27(2)25-47)39(48)33-21-31(43-40(49)44-36-14-9-12-30-11-5-6-13-32(30)36)16-18-37(33)51-28(3)10-7-8-19-50-38(26)24-45(4)23-29-15-17-34(41)35(42)20-29/h5-6,9,11-18,20-21,26-28,38,47H,7-8,10,19,22-25H2,1-4H3,(H2,43,44,49)/t26-,27-,28+,38+/m1/s1	AXRFBZDPAKRYDH-OIUJIPAESA-N	735.740	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl	C40H48Cl2N4O5		chebi:24995		lincs	LSM-39137;	;formula	C40H48Cl2N4O5
chebi:129993				LSM-41544		InChI=1S/C22H29N3O5/c1-14-21(26)24(2)11-10-16-8-9-18(28-4)19(30-16)13-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16-,18-,19-/m1/s1	415.484	C[C@@H]1C(=O)N(CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	HLSMAPUQSFTYPM-YCEFEEMOSA-N	C22H29N3O5		chebi:24995		lincs	LSM-41544;	;formula	C22H29N3O5
chebi:106414				1-cyclohexyl-3-[(4S,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		LAJHXMOWUUWHRC-GOHWNWGWSA-N	500.674	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	InChI=1S/C28H44N4O4/c1-19-15-32(16-21-10-11-21)20(2)18-36-25-13-12-23(30-28(34)29-22-8-6-5-7-9-22)14-24(25)27(33)31(3)17-26(19)35-4/h12-14,19-22,26H,5-11,15-18H2,1-4H3,(H2,29,30,34)/t19-,20+,26+/m1/s1	C28H44N4O4		chebi:24995		lincs	LSM-17773;	;formula	C28H44N4O4
chebi:131032				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C37H52F3N3O5	RGDWZLATWUCGFS-GLBCCIBASA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	675.822	InChI=1S/C37H52F3N3O5/c1-25-21-43(26(2)24-44)36(46)32-20-31(41-35(45)29-11-6-5-7-12-29)17-18-33(32)48-27(3)10-8-9-19-47-34(25)23-42(4)22-28-13-15-30(16-14-28)37(38,39)40/h13-18,20,25-27,29,34,44H,5-12,19,21-24H2,1-4H3,(H,41,45)/t25-,26+,27+,34+/m0/s1		chebi:24995		lincs	LSM-42580;	;formula	C37H52F3N3O5
chebi:87841				4-pregnen-20,21-diol-3-one		ZCFUAGVJMSGCHS-FYGMKCHKSA-N	C21H32O3	332.478	4-pregnen-20,21-diol-3-one	C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)(CC[C@@]4([C@@](CC[C@@]24[H])([H])C(CO)O)C)[H])[H]	20,21-dihydroxypregn-4-en-3-one	InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-19,22,24H,3-10,12H2,1-2H3/t15-,16-,17-,18+,19?,20-,21-/m0/s1		chebi:47909		reaxys	5582727;	;pmid	18035825;	;formula	C21H32O3;	;metacyc	CPD-16843
chebi:110591				3-fluoro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C	C27H36FN3O4	InChI=1S/C27H36FN3O4/c1-6-12-31-15-18(2)25(34-5)16-30(4)27(33)23-14-22(10-11-24(23)35-17-19(31)3)29-26(32)20-8-7-9-21(28)13-20/h7-11,13-14,18-19,25H,6,12,15-17H2,1-5H3,(H,29,32)/t18-,19-,25-/m0/s1	PVKMDQXGIZYRFS-MHPIHPPYSA-N	485.592		chebi:24995		lincs	LSM-22036;	;formula	C27H36FN3O4
chebi:124050				1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C31H46N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,36H,10-12,17,19-21H2,1-6H3,(H,32,38)/t22-,23-,24-,29+/m0/s1	554.722	C31H46N4O5	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3	KAHNNCGHTWSOBA-HGPRPZRGSA-N		chebi:24995		lincs	LSM-35492;	;formula	C31H46N4O5
chebi:84697				beta-D-glucosyl-(1<->1')-N-octadecanoylsphinganine		N-[(2S,3R)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadecan-2-yl]octadecanamide	730.11030	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	C42H83NO8	DSRCOSQOBBICFU-PGDSXFBCSA-N	N-(octadecanoyl)-1-beta-glucosyl-sphinganine	C18DH GlcCer	GlcCer(d18:0/18:0)	InChI=1S/C42H83NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35-37,39-42,44-45,47-49H,3-34H2,1-2H3,(H,43,46)/t35-,36+,37+,39+,40-,41+,42+/m0/s1		chebi:82919		formula	C42H83NO8;	;lipid_maps_instance	LMSP0501AA19
chebi:21239				arogenic acid		NC(CC1(C=CC(O)C=C1)C(O)=O)C(O)=O	InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)	MIEILDYWGANZNH-UHFFFAOYSA-N	pretyrosine	alpha-amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoic acid	1-(2-amino-2-carboxyethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid	227.21396	C10H13NO5	arogenic acid		chebi:83925		cas	53078-86-7;	;formula	C10H13NO5
chebi:81677				7,9,12-Decaketide intermediate 2		CC(=O)CC(=O)CC(=O)CC(=O)C1C(=O)CC(O)CC1(O)CC(=O)CC(=O)CC(=O)S[*]	C20H23O10S	455.45600				kegg	C18331;	;formula	C20H23O10S
chebi:109868				N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C26H36N4O5S/c1-18-14-30(19(2)16-31)36(33,34)25-10-9-21(22-12-27-17-28-13-22)11-23(25)35-24(18)15-29(3)26(32)20-7-5-4-6-8-20/h9-13,17-20,24,31H,4-8,14-16H2,1-3H3/t18-,19-,24-/m0/s1	JHVMXPAASGDEJW-JXQFQVJHSA-N	C26H36N4O5S	516.655	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@H]1CN(C)C(=O)C4CCCCC4)[C@@H](C)CO				lincs	LSM-21296;	;formula	C26H36N4O5S
chebi:28619		chebi:22215	chebi:2441		acrylamide		HRPVXLWXLXDGHG-UHFFFAOYSA-N	acrylamide	NC(=O)C=C	prop-2-enamide	Acrylamide	C3H5NO	InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)	2-Propenamide	Akrylamid	ethylenecarboxamide	71.07794		chebi:22216		wikipedia	Acrylamide;	;beilstein	605349;	;kegg	C01659;	;hmdb	HMDB04296;	;gmelin	81842;	;formula	C3H5NO;	;um-bbd_compid	c0149;	;cas	79-06-1;	;patent	US2535245;	;pmid	17484107	17234719	15240786	19846048	12166997	15901921	7767980	22784192	22136129	19022940	17032038	18469268	17720246	10719038	17558658;	;reaxys	605349
chebi:81043				OA-6129 E		C21H35N3O8S	NSMABMGRXUKVDE-IVCRCZCHSA-N	InChI=1S/C21H35N3O8S/c1-20(2,10-25)16(27)17(28)23-6-5-13(26)22-7-8-33-12-9-11-14(21(3,4)32)18(29)24(11)15(12)19(30)31/h11-12,14-16,25,27,32H,5-10H2,1-4H3,(H,22,26)(H,23,28)(H,30,31)/t11-,12+,14+,15-,16+/m1/s1	CC(C)(O)[C@H]1[C@H]2C[C@H](SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)[C@@H](N2C1=O)C(O)=O	489.58300		chebi:46633		cas	85414-26-2;	;kegg	C17376;	;formula	C21H35N3O8S
chebi:9997		chebi:46395		pristinamycin IIA		Ostreogrycin a	Virginiamycin factor M1	DAIKHDNSXMZDCU-FQTGFAPKSA-N	C28H35N3O7	Virginiamycin M1	CC(C)[C@H]1OC(=O)C2=CCCN2C(=O)c2coc(CC(=O)C[C@H](O)\\C=C(/C)\\C=C\\CNC(=O)\\C=C\\[C@H]1C)n2	Mikamycin A	Streptogramin A	InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1	525.59340	(3R,4R,5E,10E,12E,14S)-14-hydroxy-3-isopropyl-4,12-dimethyl-8,9,14,15,24,25-hexahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone		chebi:35681	chebi:24995	chebi:51751	chebi:25105	chebi:25106	chebi:23763	chebi:3992		wikipedia	Pristinamycin_IIA;	;pdbechem	VIR;	;kegg	C11299;	;formula	525.59340	C28H35N3O7;	;cas	21411-53-0;	;drugbank	DB01669;	;reaxys	71867;	;pmid	15480455	24324222	25223995	5905315	3096930	24687494
chebi:91042				phosphatidylinositol 25:0(1-)		711.408458	phosphatidylinositol(25:0)	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(*)=O)(=O)[O-])O	phosphatidylinositol 25:0	PI 25:0	PI(25:0)	C34H64O13P		chebi:57880		formula	C34H64O13P
chebi:96129				(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-2-[[methyl(5-pyrimidinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C25H33N5O3	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)C)O[C@H]1CN(C)CC3=CN=CN=C3)[C@H](C)CO	451.562	KVTAKNNJYPDOHV-PWHSHALESA-N	InChI=1S/C25H33N5O3/c1-17(2)6-7-20-8-22-24(28-11-20)33-23(14-29(5)13-21-9-26-16-27-10-21)18(3)12-30(25(22)32)19(4)15-31/h8-11,16-19,23,31H,12-15H2,1-5H3/t18-,19-,23+/m1/s1		chebi:35618		lincs	LSM-7508;	;formula	C25H33N5O3
chebi:21405				L-threose		L-threo-tetrose	L-Threose	[H][C@](O)(CO)[C@@]([H])(O)C=O	C4H8O4	L-glycero-tetrulose	YTBSYETUWUMLBZ-IMJSIDKUSA-N	InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m0/s1	L-(+)-Threose	120.10392	L-threose		chebi:33947		cas	95-44-3;	;reaxys	1721699;	;formula	C4H8O4;	;pmid	9506998	7925706	7492603
chebi:101544				N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]-2-oxanyl]acetamide		COC1=CC=CC=C1S(=O)(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=CC=C3)F	466.525	InChI=1S/C22H27FN2O6S/c1-30-19-7-2-3-8-21(19)32(28,29)25-18-10-9-17(31-20(18)14-26)12-22(27)24-13-15-5-4-6-16(23)11-15/h2-8,11,17-18,20,25-26H,9-10,12-14H2,1H3,(H,24,27)/t17-,18-,20+/m1/s1	C22H27FN2O6S	ZNMNRMGCWQWZTD-GGPKGHCWSA-N				lincs	LSM-12907;	;formula	C22H27FN2O6S
chebi:93778				cyclohexane-1,2-diamine		C6H14N2	C1CCC(C(C1)N)N	114.189	SSJXIUAHEKJCMH-UHFFFAOYSA-N	InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2		chebi:17062		lincs	LSM-4289;	;formula	C6H14N2
chebi:63105				N(2)-[3-(2-\{2-[(\{1-[(1-\{3-[2-(2-\{[4-(indol-3-yl)butanoyl]amino\}ethoxy)ethoxy]propanoyl\}piperidin-4-yl)carbonyl]piperidin-4-yl\}carbonyl)amino]ethoxy\}ethoxy)propanoyl]-N(6)-(5-nitro-2-furoyl)lysinamide		1010.13990	InChI=1S/C49H71N9O14/c50-46(62)40(9-3-4-19-52-48(64)41-11-12-45(72-41)58(66)67)55-43(60)17-26-68-30-32-71-29-21-53-47(63)35-13-24-57(25-14-35)49(65)36-15-22-56(23-16-36)44(61)18-27-69-31-33-70-28-20-51-42(59)10-5-6-37-34-54-39-8-2-1-7-38(37)39/h1-2,7-8,11-12,34-36,40,54H,3-6,9-10,13-33H2,(H2,50,62)(H,51,59)(H,52,64)(H,53,63)(H,55,60)	NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12	FWSIAECUYMKPSR-UHFFFAOYSA-N	N(2)-[3-(2-{2-[({1-[(1-{3-[2-(2-{[4-(1H-indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]piperidin-4-yl}carbonyl)amino]ethoxy}ethoxy)propanoyl]-N(6)-(5-nitro-2-furoyl)lysinamide	C49H71N9O14		chebi:46761	chebi:46774		pmid	21944756;	;formula	C49H71N9O14
chebi:33104		chebi:29762	chebi:29761		hydridoarsenic(2.) (triplet)		75.92954	UIESIEAPEWREMY-UHFFFAOYSA-N	AsH	(AsH)(2.)	arsanediyl (triplet)	hydridoarsenic(2.) (triplet)	arsenic monohydride	AsH(2.)	HAs	[As][H]	InChI=1S/AsH/h1H				cas	12628-08-9;	;formula	75.92954	HAs
chebi:117739				N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,35H,10-12,17,19-21H2,1-6H3/t22-,23-,24-,29-/m1/s1	C31H45N3O5	IMDGVULVCKQBDZ-RWJVBYDYSA-N	539.707	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-29188;	;formula	C31H45N3O5
chebi:67115				ecgonone methyl ester		[H][C@]12CC[C@]([H])([C@H](C(=O)C1)C(=O)OC)N2C	197.23100	InChI=1S/C10H15NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-7,9H,3-5H2,1-2H3/t6-,7+,9+/m0/s1	WXEMSGQRTGSYOG-LKEWCRSYSA-N	C10H15NO3	methyl (1R,2R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate		chebi:25248	chebi:3992		reaxys	7204103;	;formula	C10H15NO3
chebi:31897				nateglinide		N-[(trans-4-isopropylcyclohexyl)carbonyl]-D-phenylalanine	AY 4166	A 4166	Starlix	Starsis	AY-4166	nateglinide	nateglinida	CC(C)[C@H]1CC[C@@H](CC1)C(=O)N[C@H](Cc1ccccc1)C(O)=O	A-4166	Fastic	InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1	AY4166	trans-N-{[4-(1-methylethyl)cyclohexyl]carbonyl}-D-phenylalanine	nateglinidum	317.42260	OELFLUMRDSZNSF-BRWVUGGUSA-N	(-)-N-(trans-4-isopropylcyclohexanecarbonyl)-D-phenylalanine	C19H27NO3		chebi:77672		wikipedia	Nateglinide;	;kegg	D01111	C12508;	;hmdb	HMDB14869;	;formula	C19H27NO3;	;patent	EP196222	US4816484;	;cas	105816-04-4;	;drugbank	DB00731;	;pmid	23872227	24563597	23867985	23675267	12652357	14748619	17253883	23229379	23935065	10820657	11724096	19337530	16178991	11585005	17573070	18200800	21801074	12918894
chebi:58933				propanoyl phosphate(2-)		(propanoyloxy)phosphonate(2-)	C3H5O5P	propanoyl phosphate	CCC(=O)OP([O-])([O-])=O	InChI=1S/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2	FMNMEQSRDWIBFO-UHFFFAOYSA-L	152.04260	propanoyl phosphate dianion				beilstein	3665757;	;formula	C3H5O5P
chebi:79006				(2E,18R)-18-hydroxynonadec-2-enoic acid		NXNXUNDCVRGYCT-WBWKYDSYSA-N	InChI=1S/C19H36O3/c1-18(20)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19(21)22/h15,17-18,20H,2-14,16H2,1H3,(H,21,22)/b17-15+/t18-/m1/s1	312.48730	C19H36O3	C[C@@H](O)CCCCCCCCCCCCCC\\C=C\\C(O)=O	(2E,18R)-18-hydroxynonadec-2-enoic acid		chebi:15904	chebi:79020	chebi:78954	chebi:131869		formula	C19H36O3
chebi:118825				2-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(3-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]benzamide		425.457	C22H24FN5O3	C1C[C@@H]([C@H](O[C@@H]1CCN2C=C(N=N2)C3=CN=CC=C3)CO)NC(=O)C4=CC=CC=C4F	InChI=1S/C22H24FN5O3/c23-18-6-2-1-5-17(18)22(30)25-19-8-7-16(31-21(19)14-29)9-11-28-13-20(26-27-28)15-4-3-10-24-12-15/h1-6,10,12-13,16,19,21,29H,7-9,11,14H2,(H,25,30)/t16-,19-,21+/m0/s1	USSZBVMKFITLQI-NBHGPNQESA-N				lincs	LSM-30274;	;formula	C22H24FN5O3
chebi:69213				methyl tumonoate A		C20H35NO4	Methyl 1-[(2R,3S,4E)-3-hydroxy-2,4-dimethyl-4-dodecenoyl]-L-prolinate	InChI=1S/C20H35NO4/c1-5-6-7-8-9-10-12-15(2)18(22)16(3)19(23)21-14-11-13-17(21)20(24)25-4/h12,16-18,22H,5-11,13-14H2,1-4H3/b15-12+/t16-,17+,18-/m1/s1	353.49620	SZDORSKCYIOHRW-HOOHWIHRSA-N	CCCCCCC\\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC		chebi:51569		pmid	21751786;	;formula	C20H35NO4
chebi:102436				N-[(2R,3S,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-cyclopropylacetamide		394.893	QFAVGRCFIOJHOR-BZSNNMDCSA-N	InChI=1S/C20H27ClN2O4/c21-15-5-3-14(4-6-15)11-22-19(25)10-16-7-8-17(18(12-24)27-16)23-20(26)9-13-1-2-13/h3-6,13,16-18,24H,1-2,7-12H2,(H,22,25)(H,23,26)/t16-,17-,18-/m0/s1	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC=C(C=C2)Cl)CO)NC(=O)CC3CC3	C20H27ClN2O4				lincs	LSM-13787;	;formula	C20H27ClN2O4
chebi:72947				kanamycin D(3+)		(1S,2S,3R,4S,6R)-4,6-diazaniumyl-3-[(6-azaniumyl-6-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl alpha-D-glucopyranoside	488.50720	C18H38N3O12	[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	kanamycin D	InChI=1S/C18H35N3O12/c19-2-6-8(23)10(25)12(27)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)11(26)9(24)7(3-22)31-18/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5+,6+,7+,8+,9+,10-,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1	NZCOZAMBHLSNDW-HNDNCJINSA-Q				pmid	22374809;	;formula	C18H38N3O12;	;metacyc	CPD-14138
chebi:81286				Sannamycin B		C15H32N4O4	CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@H](OC)[C@@H](NC)[C@H]2O)O1	Istamycin A0	GKYYNFPFPFRFFN-LHPGNBRISA-N	332.43900	InChI=1S/C15H32N4O4/c1-18-7-8-4-5-9(16)15(22-8)23-14-10(17)6-11(21-3)12(19-2)13(14)20/h8-15,18-20H,4-7,16-17H2,1-3H3/t8-,9+,10-,11-,12+,13+,14+,15+/m0/s1				cas	72503-80-1;	;kegg	C17711;	;formula	C15H32N4O4
chebi:117966				N-[(2R,3S,6R)-6-[2-[[(4-chloroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]cyclohexanecarboxamide		437.961	CMUIIZXJLAYAHO-AABGKKOBSA-N	C22H32ClN3O4	InChI=1S/C22H32ClN3O4/c23-16-6-8-17(9-7-16)25-22(29)24-13-12-18-10-11-19(20(14-27)30-18)26-21(28)15-4-2-1-3-5-15/h6-9,15,18-20,27H,1-5,10-14H2,(H,26,28)(H2,24,25,29)/t18-,19+,20+/m1/s1	C1CCC(CC1)C(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)NC3=CC=C(C=C3)Cl				lincs	LSM-29415;	;formula	C22H32ClN3O4
chebi:112892				2-furancarboxylic acid [4-[[[oxo(2-pyridinyl)methyl]hydrazinylidene]methyl]phenyl] ester		C1=CC=NC(=C1)C(=O)NN=CC2=CC=C(C=C2)OC(=O)C3=CC=CO3	InChI=1S/C18H13N3O4/c22-17(15-4-1-2-10-19-15)21-20-12-13-6-8-14(9-7-13)25-18(23)16-5-3-11-24-16/h1-12H,(H,21,22)	335.314	C18H13N3O4	WHGZGSVMCJFTBI-UHFFFAOYSA-N		chebi:36054		lincs	LSM-24302;	;formula	C18H13N3O4
chebi:75671				(+)-gallocatechin-(4alpha->6)-(+)-catechin		594.51960	(2R,2'R,3S,3'S,4R)-2'-(3,4-dihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3',5,5',7,7'-hexol	SNJZSALXDDQVRR-UJQPEBFZSA-N	InChI=1S/C30H26O13/c31-12-6-16(34)23-22(7-12)43-30(11-4-18(36)27(40)19(37)5-11)28(41)25(23)24-17(35)9-21-13(26(24)39)8-20(38)29(42-21)10-1-2-14(32)15(33)3-10/h1-7,9,20,25,28-41H,8H2/t20-,25-,28-,29+,30+/m0/s1	O[C@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@H]1[C@H](O)[C@H](Oc3cc(O)cc(O)c13)c1cc(O)c(O)c(O)c1)c2O	C30H26O13				reaxys	6557581;	;formula	C30H26O13
chebi:71524				5'-O-\{[3-(benzoyloxy)-3-oxopropyl]carbamoyl\}thymidine		C21H23N3O9	461.42200	InChI=1S/C21H23N3O9/c1-12-10-24(20(29)23-18(12)27)16-9-14(25)15(32-16)11-31-21(30)22-8-7-17(26)33-19(28)13-5-3-2-4-6-13/h2-6,10,14-16,25H,7-9,11H2,1H3,(H,22,30)(H,23,27,29)/t14-,15+,16+/m0/s1	Cc1cn([C@H]2C[C@H](O)[C@@H](COC(=O)NCCC(=O)OC(=O)c3ccccc3)O2)c(=O)[nH]c1=O	5'-O-{[3-(benzoyloxy)-3-oxopropyl]carbamoyl}thymidine	DLBSZHGZKIHVDU-ARFHVFGLSA-N		chebi:23003		pmid	9506942;	;formula	C21H23N3O9
chebi:28022		chebi:1495	chebi:20008		3-Deoxy-D-manno-octulosono-lipid(A)		3-Deoxy-D-manno-octulosono-lipid(A)	3-deoxy-D-manno-octulosono-lipid(A)		chebi:18380		kegg	C05393
chebi:95064				8-oxo-7-[(6-sulfo-2-naphthalenyl)hydrazinylidene]-5-quinolinesulfonic acid		C1=CC2=C(C(=O)C(=NNC3=CC4=C(C=C3)C=C(C=C4)S(=O)(=O)O)C=C2S(=O)(=O)O)N=C1	459.455	InChI=1S/C19H13N3O7S2/c23-19-16(10-17(31(27,28)29)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30(24,25)26)6-4-11(12)8-13/h1-10,21H,(H,24,25,26)(H,27,28,29)	C19H13N3O7S2	BIQBDHSYQMHHPU-UHFFFAOYSA-N		chebi:36336		lincs	LSM-6314;	;formula	C19H13N3O7S2
chebi:100661				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[4-oxanyl(oxo)methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		InChI=1S/C21H27NO7/c1-26-19(24)10-14-9-16-15-8-13(22-21(25)12-4-6-27-7-5-12)2-3-17(15)29-20(16)18(11-23)28-14/h2-3,8,12,14,16,18,20,23H,4-7,9-11H2,1H3,(H,22,25)/t14-,16-,18-,20+/m1/s1	COC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4CCOCC4	CYYYAXPAVULRAL-ODZKNYGOSA-N	405.442	C21H27NO7				lincs	LSM-12035;	;formula	C21H27NO7
chebi:132289				3-[(2-aminoethyl)sulfanyl]-6-ethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		C11H18N2O3S	3-(2-aminoethylthio)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	OJZAYZYCCIMRRC-UHFFFAOYSA-N	InChI=1S/C11H18N2O3S/c1-2-6-7-5-8(17-4-3-12)9(11(15)16)13(7)10(6)14/h6-9H,2-5,12H2,1H3,(H,15,16)	C1(C(N2C1CC(C2C(O)=O)SCCN)=O)CC	3-[(2-aminoethyl)sulfanyl]-6-ethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	258.339		chebi:22327	chebi:35627	chebi:25384		pmid	21263049;	;formula	C11H18N2O3S
chebi:112974				2-[[2-furanyl(oxo)methyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester		SCIMXCMXGZZKTB-UHFFFAOYSA-N	C17H19NO4S	333.404	CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=O)C3=CC=CO3	InChI=1S/C17H19NO4S/c1-2-21-17(20)14-11-7-4-3-5-9-13(11)23-16(14)18-15(19)12-8-6-10-22-12/h6,8,10H,2-5,7,9H2,1H3,(H,18,19)				lincs	LSM-24384;	;formula	C17H19NO4S
chebi:26336				prostaglandins C		C5H4OR2	PGC	[*][C@H]1C(=O)CC=C1[*]	80.08470		chebi:26333		formula	C5H4OR2
chebi:109333				2-(3-acetamidophenoxy)-N-phenylacetamide		C16H16N2O3	284.310	InChI=1S/C16H16N2O3/c1-12(19)17-14-8-5-9-15(10-14)21-11-16(20)18-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,17,19)(H,18,20)	CC(=O)NC1=CC(=CC=C1)OCC(=O)NC2=CC=CC=C2	WGZZKVRMBFIFGD-UHFFFAOYSA-N		chebi:13248	chebi:22160		lincs	LSM-20731;	;formula	C16H16N2O3
chebi:133451				6-oxo-prostaglandin F1alpha (1-)		C20H33O6	369.473	InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/p-1/b11-10+/t14-,16+,17+,18+,19-/m0/s1	KFGOFTHODYBSGM-ZUNNJUQCSA-M	[C@H]1([C@@H](CC(CCCCC(=O)[O-])=O)[C@H](C[C@H]1O)O)/C=C/[C@H](CCCCC)O				formula	C20H33O6
chebi:101277				4-chloro-N-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide		UIWWHFNWICLZIF-DGGJZMOXSA-N	InChI=1S/C23H31ClF2N2O4S/c1-16(23(32-4)14-27(3)13-18-11-20(25)7-10-22(18)26)12-28(17(2)15-29)33(30,31)21-8-5-19(24)6-9-21/h5-11,16-17,23,29H,12-15H2,1-4H3/t16-,17+,23+/m1/s1	505.020	C23H31ClF2N2O4S	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@H](CN(C)CC2=C(C=CC(=C2)F)F)OC		chebi:35358		lincs	LSM-12644;	;formula	C23H31ClF2N2O4S
chebi:101775				N-[(2S,3R)-4-[[(2S)-1-hydroxypropan-2-yl]-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-methoxy-3-methylbutyl]-N-methyl-4-oxanecarboxamide		503.556	NYUANTAUILYKHE-LLGFUMIMSA-N	C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@@H](CN(C)C(=O)C2CCOCC2)OC	C24H36F3N3O5	InChI=1S/C24H36F3N3O5/c1-16(21(34-4)14-29(3)22(32)18-9-11-35-12-10-18)13-30(17(2)15-31)23(33)28-20-7-5-19(6-8-20)24(25,26)27/h5-8,16-18,21,31H,9-15H2,1-4H3,(H,28,33)/t16-,17+,21-/m1/s1				lincs	LSM-13137;	;formula	C24H36F3N3O5
chebi:25781				hex-2-enedioate		oxohex-2-enedioates		chebi:36191		formula	
chebi:118403				4-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]benzenesulfonamide		InChI=1S/C24H30FN3O5S/c25-18-6-9-21(10-7-18)34(31,32)26-22-11-8-20(33-23(22)17-29)16-24(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-7,9-10,20,22-23,26,29H,8,11-17H2/t20-,22-,23+/m1/s1	PZEUIISKRRGKSB-MZYLBHOOSA-N	C24H30FN3O5S	491.578	C1C[C@H]([C@@H](O[C@H]1CC(=O)N2CCN(CC2)C3=CC=CC=C3)CO)NS(=O)(=O)C4=CC=C(C=C4)F				lincs	LSM-29852;	;formula	C24H30FN3O5S
chebi:91705				1-[3-methyl-2-[2-(methylamino)propanoylamino]pentanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide		InChI=1S/C25H38N4O3/c1-5-16(2)22(28-23(30)17(3)26-4)25(32)29-15-9-14-21(29)24(31)27-20-13-8-11-18-10-6-7-12-19(18)20/h6-7,10,12,16-17,20-22,26H,5,8-9,11,13-15H2,1-4H3,(H,27,31)(H,28,30)	442.595	UZKQKLOUKVAGDI-UHFFFAOYSA-N	C25H38N4O3	CCC(C)C(C(=O)N1CCCC1C(=O)NC2CCCC3=CC=CC=C23)NC(=O)C(C)NC		chebi:16670		lincs	LSM-1555;	;formula	C25H38N4O3
chebi:96136				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)[C@H](C)CO	C24H34F3N5O3	497.555	InChI=1S/C24H34F3N5O3/c1-17-12-31(18(2)15-33)23(34)8-5-9-32-21(11-28-29-32)16-35-22(17)14-30(3)13-19-6-4-7-20(10-19)24(25,26)27/h4,6-7,10-11,17-18,22,33H,5,8-9,12-16H2,1-3H3/t17-,18+,22+/m0/s1	DXNYPMFBKGSJNE-NJNPRVFISA-N		chebi:24995		lincs	LSM-7515;	;formula	C24H34F3N5O3
chebi:7492				nedocromil		CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C(O)=O)C(O)=O	nedocromilo	C19H17NO7	9-ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)quinoline-2,8-dicarboxylic acid	nedocromilum	9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)chinolin-2,8-dicarbonsaeure	nedocromil	RQTOOFIXOKYGAN-UHFFFAOYSA-N	InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)	9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid	371.34082	Nedocromil		chebi:35692		wikipedia	Nedocromil;	;beilstein	588536;	;kegg	C07255	D05129;	;formula	C19H17NO7;	;drugbank	DB00716;	;cas	69049-73-6;	;patent	US4474787	BE866622
chebi:17813		chebi:1743	chebi:11920		4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol		4,4-Dimethylcholesta-8,14,24-trienol	4,4-dimethylcholesta-8(9),14,24-trien-3beta-ol	4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol	C29H46O	4,4-Dimechol-8,14,24-trienol	InChI=1S/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1	LFQXEZVYNCBVDO-PBJLWWPKSA-N	410.67494	4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol	[H][C@@]1(CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C		chebi:35348		cas	64284-64-6;	;kegg	C11455;	;formula	C29H46O;	;lipid_maps_instance	LMST01010149
chebi:78115				fatty acid anion 4:0		C4H7O2	[O-]C([*])=O	87.09718	fatty acid 4:0		chebi:58951	chebi:58953		formula	C4H7O2
chebi:70583				Watasemycin B		NOEXPDVJQLSPPC-ZXAISWHRSA-N	C16H20N2O3S2	InChI=1S/C16H20N2O3S2/c1-9-12(14-18(3)16(2,8-22-14)15(20)21)17-13(23-9)10-6-4-5-7-11(10)19/h4-7,9,12,14,19H,8H2,1-3H3,(H,20,21)/t9-,12+,14+,16+/m0/s1	[H][C@@]1(SC[C@@](C)(N1C)C(O)=O)[C@]1([H])N=C(S[C@H]1C)c1ccccc1O	(2R,4S)-2-[(4R,5S)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydrothiazol-4-yl]-3,4-dimethyl-thiazolidine-4-carboxylic acid	352.47200				chemspider	26390342;	;pmid	21028889;	;formula	C16H20N2O3S2
chebi:128036				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		505.629	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC)[C@@H](C)CO	C25H35N3O6S	InChI=1S/C25H35N3O6S/c1-17-13-28(18(2)16-29)25(30)21-7-6-8-22(26-35(5,31)32)24(21)34-23(17)15-27(3)14-19-9-11-20(33-4)12-10-19/h6-12,17-18,23,26,29H,13-16H2,1-5H3/t17-,18-,23+/m0/s1	IAKBBZLEORGFOS-IUKKYPGJSA-N		chebi:35358		lincs	LSM-39592;	;formula	C25H35N3O6S
chebi:94965				6-(7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl)-N-methyl-2-naphthalenecarboxamide		C18H17N3O2	CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3(CCN4C3=CN=C4)O	OZPFIJIOIVJZMN-UHFFFAOYSA-N	307.347	InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)		chebi:48739		lincs	LSM-6184;	;formula	C18H17N3O2
chebi:74984				beta-D-Galp-(1->4)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)]-alpha-D-Manp		alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[beta-D-Gal-(1->4)]-alpha-D-Man	beta-D-galactosyl-(1->4)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)]-alpha-D-mannose	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-[beta-D-Galp-(1->4)]-alpha-D-Manp	beta-D-galactopyranosyl-(1->4)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)]-alpha-D-mannopyranose	alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-[beta-D-galactosyl-(1->4)]-alpha-D-mannose	InChI=1S/C24H42O21/c25-1-5-9(29)12(32)15(35)22(40-5)43-18-8(4-28)39-21(38)19(17(18)37)44-24-20(14(34)11(31)7(3-27)42-24)45-23-16(36)13(33)10(30)6(2-26)41-23/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10-,11-,12+,13+,14+,15-,16+,17+,18-,19+,20+,21+,22+,23-,24-/m1/s1	SOLVDCCNJGJYPN-FXMPDBFASA-N	666.57770	beta-D-Gal-(1->4)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]-alpha-D-Man	C24H42O21				pmid	27091615	23836132;	;formula	C24H42O21
chebi:107295				N-[3-(2,6-dimethyl-1-piperidinyl)propyl]-1,5-dimethyl-4-oxo-2-pyrrolo[3,2-c]quinolinecarboxamide		WPHDYUBGDWPYSY-UHFFFAOYSA-N	C24H32N4O2	InChI=1S/C24H32N4O2/c1-16-9-7-10-17(2)28(16)14-8-13-25-23(29)21-15-19-22(26(21)3)18-11-5-6-12-20(18)27(4)24(19)30/h5-6,11-12,15-17H,7-10,13-14H2,1-4H3,(H,25,29)	CC1CCCC(N1CCCNC(=O)C2=CC3=C(N2C)C4=CC=CC=C4N(C3=O)C)C	408.537				lincs	LSM-18649;	;formula	C24H32N4O2
chebi:122945				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		GQOLZDUAMZVUJK-XOQZDTPSSA-N	470.516	InChI=1S/C25H30N2O7/c1-31-14-24(30)27-16-5-8-21-19(9-16)20-10-18(33-22(13-28)25(20)34-21)11-23(29)26-12-15-3-6-17(32-2)7-4-15/h3-9,18,20,22,25,28H,10-14H2,1-2H3,(H,26,29)(H,27,30)/t18-,20+,22+,25-/m1/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC	C25H30N2O7				lincs	LSM-34388;	;formula	C25H30N2O7
chebi:88527				DG(18:0/16:1(9Z)/0:0)		1-Stearoyl-2-palmitoleoyl-sn-glycerol	DAG(18:0/16:1n7)	Diacylglycerol	Diglyceride	DAG(18:0/16:1)	Diacylglycerol(34:1)	DG(18:0/16:1)	Diacylglycerol(18:0/16:1n7)	DG(34:1)	DG(18:0/16:1n7)	594.950	DAG(18:0/16:1w7)	DG(18:0/16:1w7)	C37H70O5	(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropyl octadecanoate	Diacylglycerol(18:0/16:1)	InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16,35,38H,3-13,15,17-34H2,1-2H3/b16-14-/t35-/m0/s1	Diacylglycerol(18:0/16:1w7)	WEYCUJKFHUWUDC-BSNNDZOISA-N	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])O	DAG(34:1)		chebi:18035		hmdb	HMDB07157;	;pmid	20671299;	;formula	C37H70O5
chebi:36188				malate ester				chebi:33308		
chebi:28104		chebi:1605	chebi:19063	chebi:20135	chebi:644		1-methylimidazole-4-acetaldehyde		Cn1cnc(CC=O)c1	InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3	(1-methyl-1H-imidazol-4-yl)acetaldehyde	Methylimidazole acetaldehyde	C6H8N2O	Methylimidazoleacetaldehyde	GCQHUBANENYTLB-UHFFFAOYSA-N	1-Methylimidazole-4-acetaldehyde	124.14060		chebi:24779	chebi:73359		cas	19639-03-3;	;kegg	C05827;	;formula	C6H8N2O
chebi:131730				cefatrizine		cefatrizine	UOCJDOLVGGIYIQ-PBFPGSCMSA-N	N=1NC=C(N1)SCC2=C(N3[C@](SC2)([C@@](C3=O)(NC([C@H](N)C=4C=CC(=CC4)O)=O)[H])[H])C(=O)O	cefatrizinum	SKF 60771	InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12-,13-,17-/m1/s1	BL-S640	antibiotic BL-S 640	(7R)-7-(alpha-D-4-hydroxyphenylglycylamino)-3-(1H-1,2,3-triazol-4-ylthiomethyl)-3-cephem-4-carboxylic acid	BLS 640	BL-S 640	(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-[(1H-1,2,3-triazol-4-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	462.506	C18H18N6O5S2	cefatrizina		chebi:22475	chebi:23066	chebi:33575		wikipedia	Cefatrizine;	;kegg	D02406;	;formula	C18H18N6O5S2;	;cas	51627-14-6;	;patent	US3867380	DE2364192	DE2316866;	;pmid	23894823	6660858	1137381	239917	2329468	3915469	813573	26776155;	;reaxys	8172545
chebi:123959				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		595.793	XEPWKRSQLBTXFU-QKFCCHLXSA-N	C30H49N3O7S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22-,23+,28-/m0/s1		chebi:24995		lincs	LSM-35401;	;formula	C30H49N3O7S
chebi:95952				1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		ZODITPIVHHGZAH-KGVIQGDOSA-N	488.581	InChI=1S/C24H36N6O5/c1-17-12-30(18(2)15-31)23(32)10-7-11-29-13-19(26-27-29)16-35-22(17)14-28(3)24(33)25-20-8-5-6-9-21(20)34-4/h5-6,8-9,13,17-18,22,31H,7,10-12,14-16H2,1-4H3,(H,25,33)/t17-,18+,22-/m1/s1	C24H36N6O5	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3OC)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-7331;	;formula	C24H36N6O5
chebi:33607				dihydridoboron(.)		borane(2)	dihydridoboron(.)	BH2 radical	BH2(.)	12.82688	boron dihydride	IOCVPZINIZVUIL-UHFFFAOYSA-N	[H][B][H]	InChI=1S/BH2/h1H2	BH2				cas	14452-64-3;	;gmelin	41;	;formula	BH2
chebi:127282				N-[[(2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylbenzenesulfonamide		YDVGKUJDDDVPAV-AXHZCLLHSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO	InChI=1S/C25H35N3O5S/c1-18-15-28(19(2)17-29)25(30)14-20-13-21(26(3)4)11-12-23(20)33-24(18)16-27(5)34(31,32)22-9-7-6-8-10-22/h6-13,18-19,24,29H,14-17H2,1-5H3/t18-,19-,24+/m0/s1	489.630	C25H35N3O5S		chebi:35358		lincs	LSM-38842;	;formula	C25H35N3O5S
chebi:26048				phospho-L-histidine		phospho-L-histidines		chebi:84076		formula	
chebi:127529				(6R,7R,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C21H22BrN3O4	MDIYKUMEFYKWKI-NLWGTHIKSA-N	460.321	InChI=1S/C21H22BrN3O4/c1-29-16-8-6-15(7-9-16)23-21(28)24-10-17-20(13-2-4-14(22)5-3-13)18(12-26)25(17)19(27)11-24/h2-9,17-18,20,26H,10-12H2,1H3,(H,23,28)/t17-,18+,20+/m0/s1	COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br				lincs	LSM-39087;	;formula	C21H22BrN3O4
chebi:119417				LSM-30866		C34H39N3O5	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)C5=CC=CC=C5N2C)[C@@H](C)CO	YIOWAERVOJZIKA-ZRLASMASSA-N	InChI=1S/C34H39N3O5/c1-22-17-37(23(2)20-38)33(39)32-31(28-11-7-8-12-29(28)36(32)4)27-10-6-5-9-26(27)21-42-30(22)19-35(3)18-24-13-15-25(16-14-24)34(40)41/h5-16,22-23,30,38H,17-21H2,1-4H3,(H,40,41)/t22-,23-,30-/m0/s1	569.692		chebi:46867		lincs	LSM-30866;	;formula	C34H39N3O5
chebi:105424				2-[5-(3,4-dimethylphenyl)-4-oxo-3-thieno[2,3-d]pyrimidinyl]acetonitrile		OFUZKQAUTNCHRE-UHFFFAOYSA-N	CC1=C(C=C(C=C1)C2=CSC3=C2C(=O)N(C=N3)CC#N)C	295.361	C16H13N3OS	InChI=1S/C16H13N3OS/c1-10-3-4-12(7-11(10)2)13-8-21-15-14(13)16(20)19(6-5-17)9-18-15/h3-4,7-9H,6H2,1-2H3				lincs	LSM-16787;	;formula	C16H13N3OS
chebi:88686				LysoPC(20:5(5Z,8Z,11Z,14Z,17Z))		LyPC(20:5w3/0:0)	LyPC(20:5n3/0:0)	PDIGSOAOQOXRDU-WJPZTBRDSA-N	LPC(20:5)	LPC(20:5w3/0:0)	LyPC(20:5/0:0)	LysoPC(20:5)	1-Eicosapentaenoyl-glycero-3-phosphocholine	LyPC(20:5)	LPC(20:5/0:0)	LPC(20:5n3/0:0)	LysoPC(20:5/0:0)	LysoPC(20:5n3/0:0)	LysoPC(20:5w3/0:0)	Lysophosphatidylcholine(20:5w3/0:0)	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(O)[H])OP([O-])(=O)OCC[N+](C)(C)C	(2-{[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	C28H48NO7P	InChI=1S/C28H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h6-7,9-10,12-13,15-16,18-19,27,30H,5,8,11,14,17,20-26H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-/t27-/m1/s1	Lysophosphatidylcholine(20:5/0:0)	Lysophosphatidylcholine(20:5n3/0:0)	Lysophosphatidylcholine(20:5)	541.658		chebi:60479		wikipedia	Lecithin;	;hmdb	HMDB10397;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C28H48NO7P;	;pmid	18953024
chebi:112141				1-[(4S,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C25H41N5O5/c1-16(2)26-25(33)27-19-9-10-21-20(11-19)24(32)29(7)13-22(34-8)17(3)12-30(18(4)15-35-21)23(31)14-28(5)6/h9-11,16-18,22H,12-15H2,1-8H3,(H2,26,27,33)/t17-,18+,22+/m1/s1	C25H41N5O5	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	AWYPCRXSVTZAPT-FGSXEWAUSA-N	491.625		chebi:24995		lincs	LSM-23553;	;formula	C25H41N5O5
chebi:82410				Bis(2,3-epoxycyclopentyl)ether		C10H14O3	InChI=1S/C10H14O3/c1-3-7-9(12-7)5(1)11-6-2-4-8-10(6)13-8/h5-10H,1-4H2	ADAHGVUHKDNLEB-UHFFFAOYSA-N	C1CC(OC2CCC3OC23)C2OC12	182.21640				cas	2386-90-5;	;kegg	C19351;	;formula	C10H14O3
chebi:38000				uniconazole		Uniconazole	rac-(1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol	(E)-(+-)-beta-((4-chlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol		chebi:35681		beilstein	7517240;	;cas	83657-22-1;	;formula	
chebi:71368				N-(2-hydroxyhexadecanoyl)-15-methylhexadecasphing-4-enine		CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	HLQRCYBGUZRTCU-OKTVIPMXSA-N	N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]-2-hydroxyhexadecanamide	InChI=1S/C33H65NO4/c1-4-5-6-7-8-9-10-11-14-18-21-24-27-32(37)33(38)34-30(28-35)31(36)26-23-20-17-15-12-13-16-19-22-25-29(2)3/h23,26,29-32,35-37H,4-22,24-25,27-28H2,1-3H3,(H,34,38)/b26-23+/t30-,31+,32?/m0/s1	539.87350	C33H65NO4		chebi:70846		formula	C33H65NO4
chebi:118826				N-(cyclopropylmethyl)-2-[(2S,5S,6S)-5-[[(3-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetamide		LHRABQACLPZHAR-YESZJQIVSA-N	InChI=1S/C19H26FN3O4/c20-13-2-1-3-14(8-13)22-19(26)23-16-7-6-15(27-17(16)11-24)9-18(25)21-10-12-4-5-12/h1-3,8,12,15-17,24H,4-7,9-11H2,(H,21,25)(H2,22,23,26)/t15-,16-,17+/m0/s1	379.427	C19H26FN3O4	C1C[C@@H]([C@H](O[C@@H]1CC(=O)NCC2CC2)CO)NC(=O)NC3=CC(=CC=C3)F				lincs	LSM-30275;	;formula	C19H26FN3O4
chebi:109966				LSM-21393		CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@@H](C)CO	455.523	C25H30FN3O4	InChI=1S/C25H30FN3O4/c1-5-7-18-10-21-23(27-12-18)33-22(16(2)13-29(25(21)32)17(3)15-30)14-28(4)24(31)19-8-6-9-20(26)11-19/h5-12,16-17,22,30H,13-15H2,1-4H3/t16-,17+,22-/m1/s1	OYMACNCEHZXLLK-HYFFOGBASA-N				lincs	LSM-21393;	;formula	C25H30FN3O4
chebi:91766				6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole		345.418	C17H19N3O3S	SUBDBMMJDZJVOS-UHFFFAOYSA-N	InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)	CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC				lincs	LSM-1651;	;formula	C17H19N3O3S
chebi:102164				2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		C23H27N3O4	InChI=1S/C23H27N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-12,16,19-21,27H,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19-,20+,21-/m1/s1	409.479	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3	GWEQQAXOIQTOQH-RZXSNQJFSA-N				lincs	LSM-13523;	;formula	C23H27N3O4
chebi:82112				Cyanofenphos		C15H14NO2PS	LRNJHZNPJSPMGK-UHFFFAOYSA-N	CCOP(=S)(Oc1ccc(cc1)C#N)c1ccccc1	InChI=1S/C15H14NO2PS/c1-2-17-19(20,15-6-4-3-5-7-15)18-14-10-8-13(12-16)9-11-14/h3-11H,2H2,1H3	303.31600		chebi:18379		cas	13067-93-1;	;kegg	C18973;	;formula	C15H14NO2PS
chebi:5542				grayanotoxin I		rhodotoxin	Perhydro-2beta,4alpha,8alpha,11beta,11abeta-pentahydroxy-1,1,4,8-tetramethyl-7,9a-methano-9aalphaH-cyclopenta(b)heptalen-12beta-yl acetate	NXCYBYJXCJWMRY-VGBBEZPXSA-N	andromedotoxin	acetylandromedol	C22H36O7	Grayanotoxin I	asebotoxin	412.51704	(14R)-3beta,5,6beta,10,16-pentahydroxygrayanotoxan-14-yl acetate	InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1	(3beta,6beta,14R)-Grayanotoxane-3,5,6,10,14,16-hexol, 14-acetate	[H][C@]12CC[C@H]3[C@@](C)(O)[C@]4([H])C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]3(C[C@@]1(C)O)[C@@H]2OC(C)=O	grayanotoxane-3,5,6,10,14,16-hexol 14-acetate		chebi:35681	chebi:47622	chebi:26878		beilstein	2065643;	;kegg	C09103;	;formula	C22H36O7;	;cas	4720-09-6;	;reaxys	2065643;	;knapsack	C00003434;	;pmid	8481104	4293525
chebi:126622				LSM-38185		377.480	CC=CC1=CC2=C(C=C1)N([C@@H]([C@@H]3[C@H]2N(CC3)C(=O)CC4=CN=CC=C4)CO)C	NAOWZUCOFVWKRA-JMUQELJHSA-N	InChI=1S/C23H27N3O2/c1-3-5-16-7-8-20-19(12-16)23-18(21(15-27)25(20)2)9-11-26(23)22(28)13-17-6-4-10-24-14-17/h3-8,10,12,14,18,21,23,27H,9,11,13,15H2,1-2H3/t18-,21-,23-/m1/s1	C23H27N3O2				lincs	LSM-38185;	;formula	C23H27N3O2
chebi:104590				(3R,9R,10S)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C25H43N3O4	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C	PQNWFIFCFFWMJI-KTIHBUSBSA-N	449.628	InChI=1S/C25H43N3O4/c1-18-15-28(19(2)17-29)25(30)22-14-21(27(6)7)11-12-23(22)32-20(3)10-8-9-13-31-24(18)16-26(4)5/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19-,20+,24-/m0/s1		chebi:24995		lincs	LSM-15953;	;formula	C25H43N3O4
chebi:62263				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-GlcpNAc		alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	PHTAQVMXYWFMHF-GJGMMKECSA-N	Fucalpha(1-2)Galbeta(1-4)GlcNAc	529.48960	InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-8(4-23)33-18(31)9(12(16)27)21-6(2)24/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18?,19-,20-/m0/s1	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	C20H35NO15	Lewis H-2 antigen	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-D-GlcNAc	(Gal)1 (GlcNAc)1 (LFuc)1	Anti H type 2 trisaccharide	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	2'-fucosyllactose	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine	Fucalpha1-2Galbeta1-4GlcNAc				kegg	G00254;	;pmid	6083446	15262925	16133831;	;formula	C20H35NO15;	;reaxys	5187955
chebi:40722				2-(3-methoxyphenyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide		C13H14N2O5S3	2-(3-methoxyphenyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide	374.45874	InChI=1S/C13H14N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-4,7-8H,5-6H2,1H3,(H2,14,16,17)	3,,4-DIHYDRO-2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE	ICIXQGGQPKFQRL-UHFFFAOYSA-N	[H]N([H])S(=O)(=O)c1sc2c(c1[H])C([H])([H])C([H])([H])N(c1c([H])c([H])c([H])c(OC([H])([H])[H])c1[H])S2(=O)=O		chebi:35358		pdbechem	AL1;	;formula	C13H14N2O5S3
chebi:96321				(2S)-2-[(4S,5R)-8-(1-cyclopentenyl)-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C26H35N3O4S/c1-19-15-29(20(2)18-30)34(31,32)26-12-11-22(21-8-4-5-9-21)14-24(26)33-25(19)17-28(3)16-23-10-6-7-13-27-23/h6-8,10-14,19-20,25,30H,4-5,9,15-18H2,1-3H3/t19-,20-,25-/m0/s1	C26H35N3O4S	UEIRNIQKIBOUIF-RLSLOFABSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO	485.641				lincs	LSM-7700;	;formula	C26H35N3O4S
chebi:32401				15-crown-5		C10H20O5	220.26280	15-crown-5 ether	VFTFKUDGYRBSAL-UHFFFAOYSA-N	InChI=1S/C10H20O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11-1/h1-10H2	1,4,7,10,13-pentaoxacyclopentadecane	C1COCCOCCOCCOCCO1		chebi:37408		wikipedia	15-Crown-5;	;cas	33100-27-5;	;gmelin	3897;	;formula	C10H20O5;	;beilstein	1618144;	;reaxys	1618144;	;pmid	24149339	24563561
chebi:81379				Coixinden A		190.19530	C11H10O3	COC1=CC(=O)c2ccc(OC)cc12	InChI=1S/C11H10O3/c1-13-7-3-4-8-9(5-7)11(14-2)6-10(8)12/h3-6H,1-2H3	XYQHDIQOTJVFDF-UHFFFAOYSA-N		chebi:37910		kegg	C17916;	;formula	C11H10O3
chebi:72436				phosphatidylcholine 44:1-2OH		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	GPCho(44:1-2OH)	phosphatidylcholine(44:1-2OH)	PC 44:1-2OH	C52H102NO10P	PC(44:1-2OH)		chebi:57643		formula	C52H102NO10P
chebi:77950				(2S-3S)-versiconal hemiacetal(1-)		CMMJVRKBQZHKPV-VIIUKITBSA-M	C18H13O8	(2S-3S)-2,4,6-trihydroxy-3-(2-hydroxyethyl)-5,10-dioxo-2,3,5,10-tetrahydroanthra[2,3-b]furan-8-olate	(2S-3S)-versiconal hemiacetal	OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c12	InChI=1S/C18H14O8/c19-2-1-7-13-11(26-18(7)25)5-9-14(17(13)24)16(23)12-8(15(9)22)3-6(20)4-10(12)21/h3-5,7,18-21,24-25H,1-2H2/p-1/t7-,18-/m0/s1	357.29160				formula	C18H13O8
chebi:62148				alpha-L-Fucp2Me-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc		C21H37NO15	2-O-Me-alpha-L-Fucp-(1-2)-beta-D-Galp-(1-3)-beta-D-GalpNAc	InChI=1S/C21H37NO15/c1-6-11(26)14(29)17(32-3)20(33-6)37-18-15(30)12(27)8(4-23)35-21(18)36-16-10(22-7(2)25)19(31)34-9(5-24)13(16)28/h6,8-21,23-24,26-31H,4-5H2,1-3H3,(H,22,25)/t6-,8+,9+,10+,11+,12-,13-,14+,15-,16+,17-,18+,19+,20-,21-/m0/s1	CO[C@H]1[C@H](O)[C@H](O)[C@H](C)O[C@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O	543.51620	6-deoxy-2-O-methyl-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose	XVUITXFQQQCSAO-FOUBJEMKSA-N	6-deoxy-2-O-methyl-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranose	2-O-methyl-alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose				pmid	17087964;	;formula	C21H37NO15
chebi:33648				cycloalkyne		cycloalkynes	cycloalkyne		chebi:33649		formula	
chebi:61762				beta-D-Glcp-(1->2)-beta-D-Glcp-(1->2)-D-Glcp		OC[C@H]1OC(O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-D-glucose	beta-D-Glc-(1->2)-beta-D-Glc-(1->2)-D-Glc	beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-D-glucopyranose	504.43710	InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16?,17+,18+/m1/s1	C18H32O16	UQBIAGWOJDEOMN-FYHZSNTMSA-N	(Glc)3				kegg	G02498;	;reaxys	5913807;	;formula	C18H32O16;	;pmid	3146022
chebi:108036				2-(4-bromophenyl)-1-(2,4-dihydroxyphenyl)ethanone		C14H11BrO3	307.139	InChI=1S/C14H11BrO3/c15-10-3-1-9(2-4-10)7-13(17)12-6-5-11(16)8-14(12)18/h1-6,8,16,18H,7H2	GVDMPWQNNRNDOG-UHFFFAOYSA-N	C1=CC(=CC=C1CC(=O)C2=C(C=C(C=C2)O)O)Br				lincs	LSM-19413;	;formula	C14H11BrO3
chebi:67764				Phyllostacin I		C20H28O6	CYAZUXCFIYKSJO-VQIZPAAGSA-N	364.43270	[H][C@]12C[C@@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@]4(O)OC5O[C@@H]1[C@@]34[C@H](O)C2=C	InChI=1S/C20H28O6/c1-8-9-7-10(21)11-18-6-4-5-17(2,3)12(18)14(23)20(24)19(11,13(8)22)15(9)25-16(18)26-20/h9-16,21-24H,1,4-7H2,2-3H3/t9-,10-,11+,12-,13-,14+,15+,16?,18-,19+,20-/m1/s1				pmid	21534539;	;formula	C20H28O6
chebi:94537				2-(2-oxo-1-pyrrolidinyl)acetamide		142.156	GMZVRMREEHBGGF-UHFFFAOYSA-N	C6H10N2O2	C1CC(=O)N(C1)CC(=O)N	InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)				lincs	LSM-5364;	;formula	C6H10N2O2
chebi:52396				alpha-oxyketone		alpha-oxyketones		chebi:52395		
chebi:55413				4-methylaminophenol sulfate		p-Methylaminophenol sulphate (2:1)	4-(Methylamino)phenol sulfate	344.38300	N-Methyl-p-aminophenol sulfate	Metol	ZVNPWFOVUDMGRP-UHFFFAOYSA-N	Paramethylaminophenol sulfate	p-Methylaminophenol sulfate	bis[4-(methylamino)phenol] sulfate	4-(methylamino)phenol sulfate (2:1) (salt)	Bis(4-hydroxy-N-methylanilinium) sulphate	InChI=1S/2C7H9NO.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h2*2-5,8-9H,1H3;(H2,1,2,3,4)	p-Methylaminophenolsulfate	C14H20N2O6S	OS(O)(=O)=O.CNc1ccc(O)cc1.CNc1ccc(O)cc1				wikipedia	Metol;	;beilstein	3919382;	;kegg	C11206;	;formula	C14H20N2O6S;	;cas	55-55-0;	;reaxys	3919382;	;pmid	1395635	23128046
chebi:52395				oxyketone		oxyketones		chebi:17087		
chebi:123677				N-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		595.793	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h14-15,17,21-24,28,31,34H,6-13,16,18-20H2,1-5H3/t21-,22-,23-,28-/m0/s1	BJJOMMAJAORXGV-AMZZYFJHSA-N	C30H49N3O7S	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3		chebi:24995		lincs	LSM-35119;	;formula	C30H49N3O7S
chebi:75345				2-propyn-1-yl 2,4,6-tribromophenyl phthalate		Brc1cc(Br)c(OC(=O)c2ccccc2C(=O)OCC#C)c(Br)c1	prop-2-yn-1-yl 2,4,6-tribromophenyl phthalate	C17H9Br3O4	GAVHNVOEKPQQEY-UHFFFAOYSA-N	516.96300	InChI=1S/C17H9Br3O4/c1-2-7-23-16(21)11-5-3-4-6-12(11)17(22)24-15-13(19)8-10(18)9-14(15)20/h1,3-6,8-9H,7H2		chebi:73477	chebi:35484		formula	C17H9Br3O4
chebi:24463				guluronates				chebi:24591		formula	
chebi:130883				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	C33H42N4O4	InChI=1S/C33H42N4O4/c1-22(2)34-33(40)35-28-15-16-30-29(17-28)32(39)37(24(4)21-38)18-23(3)31(41-30)20-36(5)19-25-11-13-27(14-12-25)26-9-7-6-8-10-26/h6-17,22-24,31,38H,18-21H2,1-5H3,(H2,34,35,40)/t23-,24-,31-/m1/s1	558.712	KRCYYDXJFSFYMC-OVMXQCPESA-N				lincs	LSM-42432;	;formula	C33H42N4O4
chebi:131869				hydroxy monounsaturated fatty acid		hydroxy monounsaturated fatty acids	hydroxy MUFA		chebi:25413	chebi:24654		formula	
chebi:39354				2,3-dinitrophenol		2,3-dinitrophenol	C6H4N2O5	InChI=1S/C6H4N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H	184.10640	Oc1cccc(c1[N+]([O-])=O)[N+]([O-])=O	MHKBMNACOMRIAW-UHFFFAOYSA-N	2,3-DNP		chebi:39352		cas	66-56-8;	;beilstein	2213580;	;gmelin	131632;	;formula	C6H4N2O5
chebi:126064				2-cyclopropyl-1-[(2S,3S)-2-(hydroxymethyl)-6-[4-oxanyl(oxo)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone		C23H30N2O4	QYZWQRPNUGRGMR-CTNGQTDRSA-N	C1CC1CC(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)C4CCOCC4)C5=CC=CC=C5)CO	398.496	InChI=1S/C23H30N2O4/c26-13-19-21(17-4-2-1-3-5-17)23(25(19)20(27)12-16-6-7-16)14-24(15-23)22(28)18-8-10-29-11-9-18/h1-5,16,18-19,21,26H,6-15H2/t19-,21+/m1/s1				lincs	LSM-37631;	;formula	C23H30N2O4
chebi:772				16alpha,17beta-Estriol 17-(beta-D-glucuronide)		16alpha,17beta-Estriol 17-(beta-D-glucuronide)	CZGFLAQOJPXVRV-FLVROIOLSA-N	C24H31O9	464.506	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23+,24+/m1/s1				cas	7219-89-8;	;kegg	C11346;	;formula	C24H31O9
chebi:103906				1-(4-chlorophenyl)-3-(4-morpholinyl)-2-phenyl-1-propanol		InChI=1S/C19H22ClNO2/c20-17-8-6-16(7-9-17)19(22)18(15-4-2-1-3-5-15)14-21-10-12-23-13-11-21/h1-9,18-19,22H,10-14H2	C1COCCN1CC(C2=CC=CC=C2)C(C3=CC=C(C=C3)Cl)O	331.837	FUDJAHCMDYNXAS-UHFFFAOYSA-N	C19H22ClNO2				lincs	LSM-15259;	;formula	C19H22ClNO2
chebi:125442				(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one		CC(C)CCCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C	InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18?,20-,21+,22-,23-,25-,26-,27+/m0/s1	C27H44O2	YIKKMWSQVKJCOP-GILBNLLESA-N	400.638				lincs	LSM-36933;	;formula	C27H44O2
chebi:101749				N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C	485.549	C26H32FN3O5	InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-11-10-19(28-25(32)20-8-6-7-9-22(20)27)12-21(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17-,24+/m0/s1	MJQDMCPXEXXQJL-WOGXIUBCSA-N		chebi:24995		lincs	LSM-13111;	;formula	C26H32FN3O5
chebi:62180				\{3)-alpha-D-Rhap-(1->3)-[beta-D-Fucf-(1->4)]-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->\}n		616.60670	{3)-alpha-D-Rha-(1->3)-[beta-D-Fuc-(1->4)]-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->}n	C25H44O17	{3)-alpha-D-rhamnopyranosyl-(1->3)-[beta-D-fucofuranosyl-(1->4)]-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->}n				pmid	10559159;	;formula	C25H44O17
chebi:88568				3,7-Dimethyl-2,6-octadien-1-ylacetate		CC(C)=CCCC(C)=CCOC(C)=O	3,7-dimethylocta-2,6-dien-1-yl acetate	C12H20O2	InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3	3,7-Dimethyl-2,6-octadien-1-ylacetic acid	HIGQPQRQIQDZMP-UHFFFAOYSA-N	196.286		chebi:33308		hmdb	HMDB61816;	;pmid	24421258;	;formula	C12H20O2
chebi:99781				LSM-11160		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)C6=CC=CC=C6N2C)[C@@H](C)CO	598.690	InChI=1S/C34H38N4O6/c1-21-16-38(22(2)18-39)33(40)32-31(26-11-7-8-12-27(26)37(32)4)25-10-6-5-9-23(25)19-42-30(21)17-36(3)34(41)35-24-13-14-28-29(15-24)44-20-43-28/h5-15,21-22,30,39H,16-20H2,1-4H3,(H,35,41)/t21-,22-,30+/m0/s1	C34H38N4O6	KFLLAZWDLYDTFJ-MWXNICTNSA-N		chebi:46867		lincs	LSM-11160;	;formula	C34H38N4O6
chebi:81804				Empenthrin		InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/b13-10+	274.39780	CC\\C=C(/C)C(OC(=O)C1C(C=C(C)C)C1(C)C)C#C	C18H26O2	YUGWDVYLFSETPE-JLHYYAGUSA-N				cas	54406-48-3;	;kegg	C18524;	;formula	C18H26O2
chebi:60655				6-methoxy-2-octaprenylhydroquinone		2-methoxy-6-all-trans-octaprenyl-1,4-benzoquinol	2-octaprenyl-6-methoxy-1,4-benzoquinol	COc1cc(O)cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O	InChI=1S/C47H72O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,48-49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+	CZFRMASEEPTBAQ-MYCGWMCTSA-N	C47H72O3	685.07280	2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,4-diol	6-methoxy-2-octaprenylquinol				metacyc	OCTAPRENYL-METHOXY-BENZOQUINONE;	;formula	C47H72O3
chebi:59368				4-O-methyl-alpha-L-rhamnopyranose		6-deoxy-4-O-methyl-alpha-L-mannopyranose	4-O-methyl-alpha-L-rhamnopyranose	C7H14O5	GPL-4 terminal monosaccharide	4-O-methyl-alpha-L-Rha	CO[C@H]1[C@H](C)O[C@@H](O)[C@H](O)[C@@H]1O	178.18310	4-O-methyl-alpha-L-Rhap	InChI=1S/C7H14O5/c1-3-6(11-2)4(8)5(9)7(10)12-3/h3-10H,1-2H3/t3-,4-,5+,6-,7+/m0/s1	OMQXLHQOYBBLDL-NEVCITSRSA-N				beilstein	2499867;	;pmid	2476400;	;formula	C7H14O5
chebi:20760				6alpha-hydroxy-6-deoxocastasterone		[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C	InChI=1S/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1	C28H50O5	466.69360	(22R,23R)-5alpha-campestane-2alpha,3alpha,6alpha,22,23-pentol	CVXIEYXJQSRIAC-KLUYZAHOSA-N	6alpha-Hydroxycastasterone				beilstein	8075141;	;formula	C28H50O5;	;lipid_maps_instance	LMST01030128
chebi:5003				Fenoldopam mesylate		C16H16ClNO3.CH4O3S	Corlopam (TN)	Fenoldopam mesylate				cas	67227-57-0;	;kegg	D00613;	;formula	C16H16ClNO3.CH4O3S
chebi:95058				2-pyridin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one		InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)	DKXHSOUZPMHNIZ-UHFFFAOYSA-N	C12H11N3O	213.236	C1CNC(=O)C2=C1NC(=C2)C3=CC=NC=C3				lincs	LSM-6304;	;formula	C12H11N3O
chebi:64979				gammaGluCys(IAN)Glu(2-)		gammaGluCys(IAN)Glu dianion	gamma-L-Glu-L-Cys-(IAN)-L-Glu dianion	InChI=1S/C23H27N5O8S/c24-9-18(13-10-26-15-4-2-1-3-12(13)15)37-11-17(27-19(29)7-5-14(25)22(33)34)21(32)28-16(23(35)36)6-8-20(30)31/h1-4,10,14,16-18,26H,5-8,11,25H2,(H,27,29)(H,28,32)(H,30,31)(H,33,34)(H,35,36)/p-2/t14-,16-,17-,18?/m0/s1	531.53800	C23H25N5O8S	VIFUUCKOHMULOK-PNQBHLATSA-L	[NH3+][C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O	(2S)-2-({N-[(4S)-4-azaniumyl-4-carboxylatobutanoyl]-S-[cyano(1H-indol-3-yl)methyl]-L-cysteinyl}amino)pentanedioate				formula	C23H25N5O8S
chebi:121313				2-(2-bromo-4-tert-butylphenoxy)-N-(2-furanylmethyl)acetamide		InChI=1S/C17H20BrNO3/c1-17(2,3)12-6-7-15(14(18)9-12)22-11-16(20)19-10-13-5-4-8-21-13/h4-9H,10-11H2,1-3H3,(H,19,20)	CC(C)(C)C1=CC(=C(C=C1)OCC(=O)NCC2=CC=CO2)Br	366.250	C17H20BrNO3	QMEFGYCOGPJKNT-UHFFFAOYSA-N				lincs	LSM-32756;	;formula	C17H20BrNO3
chebi:20847				ADP-glycero-D-manno-heptose		C17H27N5O16P2	adenine 5'-[3-(glycero-D-manno-heptopyranosyl) dihydrogen diphosphate]				formula	C17H27N5O16P2
chebi:119304				LSM-30753		LMVCYSKFVOVAPA-RLSLOFABSA-N	InChI=1S/C27H37N3O4/c1-18(2)28-27(33)29(5)15-25-19(3)14-30(20(4)16-31)26(32)24-13-9-8-12-23(24)22-11-7-6-10-21(22)17-34-25/h6-13,18-20,25,31H,14-17H2,1-5H3,(H,28,33)/t19-,20-,25-/m0/s1	467.601	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	C27H37N3O4				lincs	LSM-30753;	;formula	C27H37N3O4
chebi:33751				tri-mu-sulfido-mu3-sulfido-triiron(1+)		[3Fe-4S](+)	tri-mu-sulfido-mu3-sulfido-triiron(III)	295.79900	InChI=1S/3Fe.4S/q;;+1;;;;	RPARODLSPIFIOT-UHFFFAOYSA-N	Fe3S4	[Fe3S4](+)	tri-mu-sulfido-mu3-sulfido-triiron(1+)	[3Fe-4S](1+)	S1[Fe]2S[Fe+]3S[Fe]1[S]23		chebi:21137		formula	Fe3S4
chebi:17825		chebi:20795	chebi:2275	chebi:12259		7-methylguanosine 5'-phosphate(1+)		AOKQNZVJJXPUQA-KQYNXXCUSA-O	C[n+]1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	378.25510	C11H17N5O8P	7-Methylguanosine 5'-phosphate	7-methyl-5'-guanylic acid	InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p+1/t4-,6-,7-,10-/m1/s1	7-methylguanosine 5'-(dihydrogen phosphate)		chebi:37021		pdbechem	G7M;	;kegg	C03998;	;hmdb	HMDB59612;	;formula	C11H17N5O8P
chebi:652992		chebi:435234		doxycycline HCl		[Cl-].[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O	(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride	6-desoxy-5-hydroxytetracycline hydrochloride	C22H25ClN2O8	480.89600	(1S,4aS,11R,11aR,12S,12aR)-3-carbamoyl-2,4a,5,7,12-pentahydroxy-N,N,11-trimethyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-1-aminium chloride	InChI=1S/C22H24N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H/t7-,10+,14+,15-,17-,22-;/m0./s1	alpha-6-deoxy-5-hydroxytetracycline hydrochloride	Doxycycline HCl	RUYHIJHUVHIMIR-CVHRZJFOSA-N				cas	10592-13-9;	;kegg	D07877;	;reaxys	5702728;	;formula	C22H25ClN2O8
chebi:66795				pyripyropene J		CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(=O)CC)[C@@]3(C)Oc4cc(oc(=O)c4[C@H](O)[C@H]23)-c2cccnc2)[C@]1(C)COC(C)=O	(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-[(acetyloxy)methyl]-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,6-diyl dipropanoate	YOWCHQXYSYCIRL-TUMCFGMQSA-N	C33H41NO10	InChI=1S/C33H41NO10/c1-7-25(36)42-23-11-12-31(4)22(32(23,5)17-40-18(3)35)15-24(43-26(37)8-2)33(6)29(31)28(38)27-21(44-33)14-20(41-30(27)39)19-10-9-13-34-16-19/h9-10,13-14,16,22-24,28-29,38H,7-8,11-12,15,17H2,1-6H3/t22-,23+,24+,28+,29-,31+,32+,33-/m1/s1	611.67930		chebi:47622		pmid	7622436;	;formula	C33H41NO10;	;reaxys	7326855
chebi:121706				3-(benzenesulfonyl)propanoic acid [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] ester		CC1=C(C(=NC=C1Cl)NC(=O)COC(=O)CCS(=O)(=O)C2=CC=CC=C2)Cl	InChI=1S/C17H16Cl2N2O5S/c1-11-13(18)9-20-17(16(11)19)21-14(22)10-26-15(23)7-8-27(24,25)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,20,21,22)	KLKYRRPAKBREKC-UHFFFAOYSA-N	C17H16Cl2N2O5S	431.292		chebi:35358		lincs	LSM-33149;	;formula	C17H16Cl2N2O5S
chebi:101623				N-[(2S,4aS,12aR)-5-methyl-2-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]ethanesulfonamide		RRCKKFPVDDPSKT-CUWPLCDZSA-N	InChI=1S/C23H34N4O6S/c1-4-34(30,31)24-16-5-8-20-18(13-16)23(29)26(3)19-7-6-17(33-21(19)15-32-20)14-22(28)27-11-9-25(2)10-12-27/h5,8,13,17,19,21,24H,4,6-7,9-12,14-15H2,1-3H3/t17-,19-,21-/m0/s1	494.606	C23H34N4O6S	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@H](CC[C@H](O3)CC(=O)N4CCN(CC4)C)N(C2=O)C		chebi:35358		lincs	LSM-12986;	;formula	C23H34N4O6S
chebi:87396				aurintricarboxylate		GIXWDMTZECRIJT-UHFFFAOYSA-K	419.31900	3,3'-[(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoate)	C22H11O9	Oc1ccc(cc1C([O-])=O)C(=C1C=CC(=O)C(=C1)C([O-])=O)c1ccc(O)c(c1)C([O-])=O	InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)/p-3		chebi:27092		formula	C22H11O9
chebi:27944		chebi:1341	chebi:19846		3'-deoxydihydrostreptomycin 3'',6-bisphosphate		(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-({3,5-dideoxy-2-O-[2-deoxy-2-(methylamino)-3-O-phosphono-alpha-L-glucopyranosyl]-3-(hydroxymethyl)-alpha-L-arabinofuranosyl}oxy)-3,6-dihydroxycyclohexyl dihydrogen phosphate	3'-Deoxydihydrostreptomycin 6,3''-bis-phosphate	727.55062	C21H43N7O17P2	PVNBAUCASRIGKP-AWMQQPGVSA-N	CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@@H]1[C@@H](CO)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N	InChI=1S/C21H43N7O17P2/c1-5-6(3-29)14(42-18-10(26-2)17(45-47(37,38)39)11(31)7(4-30)41-18)19(40-5)43-15-8(27-20(22)23)12(32)9(28-21(24)25)16(13(15)33)44-46(34,35)36/h5-19,26,29-33H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,34,35,36)(H2,37,38,39)/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14+,15+,16-,17-,18-,19-/m0/s1				kegg	C04660;	;formula	C21H43N7O17P2
chebi:123001				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C25H29N3O5	451.516	InChI=1S/C25H29N3O5/c29-14-22-24-20(11-18(32-22)12-23(30)27-13-15-6-8-26-9-7-15)19-10-17(4-5-21(19)33-24)28-25(31)16-2-1-3-16/h4-10,16,18,20,22,24,29H,1-3,11-14H2,(H,27,30)(H,28,31)/t18-,20-,22-,24+/m1/s1	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=NC=C5	RDOSCOXXMIXCDB-YWWGLXIYSA-N				lincs	LSM-34444;	;formula	C25H29N3O5
chebi:17181		chebi:20526	chebi:2018	chebi:12090		5-(4-acetoxybut-1-ynyl)-2,2'-bithiophene		4-(5-(2-thienyl)-2-thienyl)-3-butyn-1-ol acetate	276.37588	CC(=O)OCCC#Cc1ccc(s1)-c1cccs1	5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene	C14H12O2S2	KHPAKGUGOFYJNA-UHFFFAOYSA-N	4-(2,2'-bithien-5-yl)but-3-yn-1-yl acetate	InChI=1S/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3				beilstein	1288732;	;cas	1219-28-9;	;kegg	C04485;	;formula	C14H12O2S2	276.37588
chebi:114212				[5-[(3,5-dimethyl-4-nitro-1-pyrazolyl)methyl]-2-furanyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone		CC1=NN(C(C1)(C(F)(F)F)O)C(=O)C2=CC=C(O2)CN3C(=C(C(=N3)C)[N+](=O)[O-])C	C16H16F3N5O5	InChI=1S/C16H16F3N5O5/c1-8-6-15(26,16(17,18)19)23(20-8)14(25)12-5-4-11(29-12)7-22-10(3)13(24(27)28)9(2)21-22/h4-5,26H,6-7H2,1-3H3	FUHDQGAGIQCGHN-UHFFFAOYSA-N	415.325		chebi:36055		lincs	LSM-25673;	;formula	C16H16F3N5O5
chebi:109310				5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one		COC1=C(C(=CC(=C1)CNC2=CC3=C(C=C2)NC(=O)N3)Br)OCC4=CC=CC=C4F	PEDJPQCZLJXYHL-UHFFFAOYSA-N	C22H19BrFN3O3	472.307	InChI=1S/C22H19BrFN3O3/c1-29-20-9-13(11-25-15-6-7-18-19(10-15)27-22(28)26-18)8-16(23)21(20)30-12-14-4-2-3-5-17(14)24/h2-10,25H,11-12H2,1H3,(H2,26,27,28)				lincs	LSM-20708;	;formula	C22H19BrFN3O3
chebi:109031				2-(3-amino-1-isoindolylidene)-2-cyano-N-(2-methoxyethyl)acetamide		BNOXWUGLSGXYDP-UHFFFAOYSA-N	270.287	C14H14N4O2	InChI=1S/C14H14N4O2/c1-20-7-6-17-14(19)11(8-15)12-9-4-2-3-5-10(9)13(16)18-12/h2-5H,6-7H2,1H3,(H2,16,18)(H,17,19)	COCCNC(=O)C(=C1C2=CC=CC=C2C(=N1)N)C#N				lincs	LSM-20429;	;formula	C14H14N4O2
chebi:85211				15-hydroxypentadecanoyl-CoA		InChI=1S/C36H64N7O18P3S/c1-36(2,31(48)34(49)39-17-16-26(45)38-18-20-65-27(46)15-13-11-9-7-5-3-4-6-8-10-12-14-19-44)22-58-64(55,56)61-63(53,54)57-21-25-30(60-62(50,51)52)29(47)35(59-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,44,47-48H,3-22H2,1-2H3,(H,38,45)(H,39,49)(H,53,54)(H,55,56)(H2,37,40,41)(H2,50,51,52)/t25-,29-,30-,31+,35-/m1/s1	omega-hydroxypentadecanoyl-coenzyme A	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCO	omega-hydroxypentadecanoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(15-hydroxypentadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	1007.91600	QFVWXEJCMKEMQT-VTINEICCSA-N	C36H64N7O18P3S	15-hydroxypentadecanoyl-coenzyme A		chebi:33184	chebi:85348	chebi:85212		formula	C36H64N7O18P3S
chebi:128072				LSM-39628		C1CCN2[C@@H](CN(C1)S(=O)(=O)C3=CC=CS3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	InChI=1S/C27H30N2O3S2/c30-20-25-27(23-14-12-22(13-15-23)11-10-21-7-2-1-3-8-21)24-19-28(16-4-5-17-29(24)25)34(31,32)26-9-6-18-33-26/h1-3,6-15,18,24-25,27,30H,4-5,16-17,19-20H2/t24-,25+,27-/m0/s1	DTWGTGRILLYOKN-WEWMWRJBSA-N	494.672	C27H30N2O3S2				lincs	LSM-39628;	;formula	C27H30N2O3S2
chebi:35169				dihydrogenvanadate		H2O4V	[H]O[V]([O-])(=O)O[H]	[V(OH)2O2](-)	[VO2(OH)2](-)	dihydrogen(tetraoxidovanadate)(1-)	116.95498	GFEYTWVSRDLPLE-UHFFFAOYSA-L	dihydroxidodioxidovanadate(1-)	H2VO4(-)	InChI=1S/2H2O.2O.V/h2*1H2;;;/q;;;-1;+2/p-2	vanadate				gmelin	2109;	;molbase	53;	;formula	H2O4V
chebi:125311				pyridin-3-ylmethyl \{4-[(2-amino-4-fluorophenyl)carbamoyl]benzyl\}carbamate		LSM-36782	C(=O)(OCC1=CN=CC=C1)NCC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3N)F	BXLOOKPAMNLACC-UHFFFAOYSA-N	C21H19FN4O3	pyridin-3-ylmethyl {4-[(2-amino-4-fluorophenyl)carbamoyl]benzyl}carbamate	InChI=1S/C21H19FN4O3/c22-17-7-8-19(18(23)10-17)26-20(27)16-5-3-14(4-6-16)12-25-21(28)29-13-15-2-1-9-24-11-15/h1-11H,12-13,23H2,(H,25,28)(H,26,27)	394.400		chebi:23003	chebi:22702		patent	WO2014018979;	;lincs	LSM-36782;	;reaxys	26555717;	;formula	C21H19FN4O3
chebi:107281				6-methyl-4-oxoquinolizine-1,3-dicarboxylic acid diethyl ester		CCOC(=O)C1=CC(=C2C=CC=C(N2C1=O)C)C(=O)OCC	ZVENEJWFSHUFTD-UHFFFAOYSA-N	C16H17NO5	303.310	InChI=1S/C16H17NO5/c1-4-21-15(19)11-9-12(16(20)22-5-2)14(18)17-10(3)7-6-8-13(11)17/h6-9H,4-5H2,1-3H3				lincs	LSM-18635;	;formula	C16H17NO5
chebi:119519				N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridinecarboxamide		UWPUNYQEQGJQBN-LZCXECNNSA-N	523.646	InChI=1S/C28H33N3O5S/c1-19-9-5-6-10-23(19)22-12-13-27-25(15-22)36-26(17-30(4)28(33)24-11-7-8-14-29-24)20(2)16-31(21(3)18-32)37(27,34)35/h5-15,20-21,26,32H,16-18H2,1-4H3/t20-,21+,26+/m0/s1	C28H33N3O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)C(=O)C4=CC=CC=N4)[C@H](C)CO		chebi:25529		lincs	LSM-30966;	;formula	C28H33N3O5S
chebi:113054				5-[[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]-2-furancarboxylic acid		C24H19N3O5	CCOC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3N2)OCC4=CC=C(O4)C(=O)O	429.426	InChI=1S/C24H19N3O5/c1-2-30-22-12-15(7-9-20(22)31-14-17-8-10-21(32-17)24(28)29)11-16(13-25)23-26-18-5-3-4-6-19(18)27-23/h3-12H,2,14H2,1H3,(H,26,27)(H,28,29)	BMCGMJYOCVEJAB-UHFFFAOYSA-N				lincs	LSM-24464;	;formula	C24H19N3O5
chebi:5107				Fluo-3		769.53448	Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2c3cc(Cl)c(O)cc3oc3cc(=O)c(Cl)cc23)c1	InChI=1S/C36H30Cl2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)	C36H30Cl2N2O13	OZLGRUXZXMRXGP-UHFFFAOYSA-N	{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxymethyl)amino}acetic acid	Fluo-3	N-(2-(2-(2-(bis(carboxymethyl)amino)-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthene-9-yl)phenoxy)ethoxy)-4-methylphenyl)-N-(carboxymethyl)-glycine				cas	123632-39-3;	;beilstein	10636569;	;kegg	C11369;	;formula	C36H30Cl2N2O13
chebi:58790				3-(1-carboxylatovinyloxy)anthranilate		Nc1c(OC(=C)C([O-])=O)cccc1C([O-])=O	2-amino-3-[(1-carboxylatoethenyl)oxy]benzoate	3-(1-carboxyvinyloxy)anthranilate	221.16630	InChI=1S/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)/p-2	GGCPIKCAFSGNKM-UHFFFAOYSA-L	C10H7NO5		chebi:35693		formula	C10H7NO5
chebi:110830				2-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		485.577	LMAOWKPBCKGOJC-IEGUWTFLSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3	InChI=1S/C25H35N5O5/c1-17-11-30(12-19-9-26-16-27-10-19)18(2)14-35-22-7-6-20(28-24(31)15-33-4)8-21(22)25(32)29(3)13-23(17)34-5/h6-10,16-18,23H,11-15H2,1-5H3,(H,28,31)/t17-,18+,23-/m1/s1	C25H35N5O5		chebi:24995		lincs	LSM-22274;	;formula	C25H35N5O5
chebi:129221				(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		VFKJMYCCVOFSSP-RNHFSVANSA-N	482.591	C27H35FN4O3	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC=CC=C3F)[C@@H](C)CO	InChI=1S/C27H35FN4O3/c1-19-15-32(20(2)18-33)27(34)23-13-21(9-8-12-30(3)4)14-29-26(23)35-25(19)17-31(5)16-22-10-6-7-11-24(22)28/h6-7,10-11,13-14,19-20,25,33H,12,15-18H2,1-5H3/t19-,20+,25+/m1/s1				lincs	LSM-40772;	;formula	C27H35FN4O3
chebi:127918				1-[(1S)-1'-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		CC(=O)N1CC2(CN(C2)CC3=CC=C(C=C3)Cl)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C	C25H28ClN3O3	InChI=1S/C25H28ClN3O3/c1-16(31)29-15-25(13-28(14-25)11-17-4-6-18(26)7-5-17)23-20-9-8-19(32-3)10-21(20)27(2)24(23)22(29)12-30/h4-10,22,30H,11-15H2,1-3H3/t22-/m1/s1	KRDDKDDFMRKMHZ-JOCHJYFZSA-N	453.962				lincs	LSM-39474;	;formula	C25H28ClN3O3
chebi:30909		chebi:19016	chebi:11242	chebi:11247		1-alkyl-sn-glycero-3-phosphocholine		C8H19NO6PR	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO[*]	1-Organyl-2-lyso-sn-glycero-3-phosphocholine	1-O-alkyl-sn-glycero-3-phosphocholine	1-Alkyl-2-lyso-sn-glycero-3-phosphocholine	256.214	1-Radyl-2-lyso-sn-glycero-3-phosphocholine		chebi:64590	chebi:78193		kegg	C04317;	;formula	C8H19NO6PR
chebi:19315				2,3-dihydroxy-2-methylpropanoate		InChI=1S/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/p-1	CC(O)(CO)C([O-])=O	C4H7O4	2,3-dihydroxy-2-methylpropionate	2,3-Dihydroxy-2-methyl propionate	alpha,beta-dihydroxyisobutyrate	119.09598	DGADNPLBVRLJGD-UHFFFAOYSA-M		chebi:36059		um-bbd_compid	c0521;	;formula	C4H7O4
chebi:75406				2-methyl-6-phytylhydroquinone		6-phytyltoluquinol	2-methyl-6-phytylquinol	GTWCNYRFOZKWTL-XQNSMLJCSA-N	MPBQ	2-methyl-6-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]benzene-1,4-diol	402.65290	C27H46O2	CC(C)CCCC(C)CCCC(C)CCC\\C(C)=C\\Cc1cc(O)cc(C)c1O	InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22,28-29H,7-15,17H2,1-6H3/b23-16+	2-Methyl-6-phytyl-1,4-hydroquinone				cas	54432-31-4;	;kegg	C15882;	;hmdb	HMDB38959;	;metacyc	MPBQ;	;formula	C27H46O2
chebi:57650				17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate		BHYDXVJSMVVTCR-UZIFMWCRSA-M	17alpha-(2-acetamido-2-deoxy-D-glucopyranosyloxy)estra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronate	17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate anion	[H][C@]12CC[C@]3(C)[C@@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)ccc21)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	C32H44NO13	650.69070	InChI=1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/p-1/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30?,31-,32+/m1/s1		chebi:63551	chebi:35757		formula	C32H44NO13
chebi:97679				3-fluoro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-3-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CN=CC=C4	C30H35FN4O6S	598.688	InChI=1S/C30H35FN4O6S/c1-20-17-35(29(36)13-22-7-6-12-32-16-22)21(2)19-41-27-11-10-24(15-26(27)30(37)34(3)18-28(20)40-4)33-42(38,39)25-9-5-8-23(31)14-25/h5-12,14-16,20-21,28,33H,13,17-19H2,1-4H3/t20-,21-,28-/m0/s1	XXZJPGUPXRETOH-CZBREUMFSA-N		chebi:24995		lincs	LSM-9058;	;formula	C30H35FN4O6S
chebi:97889				2-[(3S,6aS,8R,10aS)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-thiazol-2-yl)acetamide		C1C[C@H]2[C@@H](COC[C@H](CN2CC3=CC(=CC(=C3)F)F)O)O[C@H]1CC(=O)NC4=NC=CS4	453.505	InChI=1S/C21H25F2N3O4S/c22-14-5-13(6-15(23)7-14)9-26-10-16(27)11-29-12-19-18(26)2-1-17(30-19)8-20(28)25-21-24-3-4-31-21/h3-7,16-19,27H,1-2,8-12H2,(H,24,25,28)/t16-,17+,18-,19+/m0/s1	C21H25F2N3O4S	HLMLEGKKEQKEEG-ZSYWTGECSA-N				lincs	LSM-9268;	;formula	C21H25F2N3O4S
chebi:111715				4-chloro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		C28H33ClN4O5S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	573.106	InChI=1S/C28H33ClN4O5S/c1-19-15-33(20(2)18-34)28(35)25-14-23(31-39(36,37)24-7-4-22(29)5-8-24)6-9-26(25)38-27(19)17-32(3)16-21-10-12-30-13-11-21/h4-14,19-20,27,31,34H,15-18H2,1-3H3/t19-,20+,27-/m0/s1	RTDBYDGQKCGXQZ-VKIDHGPPSA-N		chebi:35358		lincs	LSM-23129;	;formula	C28H33ClN4O5S
chebi:36553				trioxo monocarboxylic acid		trioxo monocarboxylic acids	trioxo monocarboxylic acid		chebi:35871		
chebi:117251				2-(hexylamino)-1-[4-(phenylmethyl)-1-piperidinyl]ethanone		InChI=1S/C20H32N2O/c1-2-3-4-8-13-21-17-20(23)22-14-11-19(12-15-22)16-18-9-6-5-7-10-18/h5-7,9-10,19,21H,2-4,8,11-17H2,1H3	C20H32N2O	DCQWIQZESRZBCZ-UHFFFAOYSA-N	CCCCCCNCC(=O)N1CCC(CC1)CC2=CC=CC=C2	316.482				lincs	LSM-28700;	;formula	C20H32N2O
chebi:109315				2,6-difluoro-N-[2-[3-[(2-fluorophenyl)methylthio]-1-indolyl]ethyl]benzamide		InChI=1S/C24H19F3N2OS/c25-18-8-3-1-6-16(18)15-31-22-14-29(21-11-4-2-7-17(21)22)13-12-28-24(30)23-19(26)9-5-10-20(23)27/h1-11,14H,12-13,15H2,(H,28,30)	C1=CC=C(C(=C1)CSC2=CN(C3=CC=CC=C32)CCNC(=O)C4=C(C=CC=C4F)F)F	XQIPXGBPLYVWAO-UHFFFAOYSA-N	440.483	C24H19F3N2OS				lincs	LSM-20713;	;formula	C24H19F3N2OS
chebi:93454				(3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-yl-5-pyrimidinyl]-3,5-dihydroxy-6-heptenoic acid		C22H28FN3O6S	BPRHUIZQVSMCRT-IAGOWNOFSA-N	481.540	InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/t16-,17-/m1/s1	CC(C)C1=NC(=NC(=C1C=C[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C				lincs	LSM-3865;	;formula	C22H28FN3O6S
chebi:61331				Reactive Blue 5(3-)		Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O	C29H17ClN7O11S3	771.13400	InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/p-3	NSDSIQGBHACTLY-UHFFFAOYSA-K	1-amino-4-{[3-({4-chloro-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfonatophenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate	Reactive Blue 5 quinone		chebi:33554		formula	C29H17ClN7O11S3
chebi:116891				3-(3-methylphenyl)-2-sulfanylidene-1H-benzofuro[3,2-d]pyrimidin-4-one		308.356	InChI=1S/C17H12N2O2S/c1-10-5-4-6-11(9-10)19-16(20)15-14(18-17(19)22)12-7-2-3-8-13(12)21-15/h2-9H,1H3,(H,18,22)	STBCNNBWHZGPPB-UHFFFAOYSA-N	C17H12N2O2S	CC1=CC(=CC=C1)N2C(=O)C3=C(C4=CC=CC=C4O3)NC2=S				lincs	LSM-28342;	;formula	C17H12N2O2S
chebi:57640				1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate		169.15470	InChI=1S/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/p-1	1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate	CC1=CC=CC(O)C1(O)C([O-])=O	C8H9O4	LHEBXDITPBTHSR-UHFFFAOYSA-M		chebi:35757		formula	C8H9O4
chebi:104611				4-(dimethylamino)-N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C35H54N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h7-9,14-15,17-18,21,26-28,33,40H,10-13,16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27-,28+,33+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	610.828	YHPMBPSGDQLXHP-RPWGJLQWSA-N	C35H54N4O5		chebi:24995		lincs	LSM-15974;	;formula	C35H54N4O5
chebi:121646				N-ethyl-3-(1-pyrrolyl)-2-thiophenecarboxamide		InChI=1S/C11H12N2OS/c1-2-12-11(14)10-9(5-8-15-10)13-6-3-4-7-13/h3-8H,2H2,1H3,(H,12,14)	220.292	CCNC(=O)C1=C(C=CS1)N2C=CC=C2	IRVILWZBEHFNML-UHFFFAOYSA-N	C11H12N2OS				lincs	LSM-33089;	;formula	C11H12N2OS
chebi:8998				sainfuran		C16H14O5	BVSPXSLCUKWRNP-UHFFFAOYSA-N	286.280	InChI=1S/C16H14O5/c1-19-10-3-4-11(12(17)7-10)15-6-9-5-13(18)16(20-2)8-14(9)21-15/h3-8,17-18H,1-2H3	Sainfuran	COc1ccc(-c2cc3cc(O)c(OC)cc3o2)c(O)c1				cas	90664-32-7;	;kegg	C08974;	;knapsack	C00002409;	;formula	C16H14O5
chebi:108895				N-(2-aminophenyl)-4-[[[(2S,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		InChI=1S/C32H41N5O4/c1-21-17-37(22(2)20-38)32(40)25-9-8-12-28(35(3)4)30(25)41-29(21)19-36(5)18-23-13-15-24(16-14-23)31(39)34-27-11-7-6-10-26(27)33/h6-16,21-22,29,38H,17-20,33H2,1-5H3,(H,34,39)/t21-,22+,29-/m1/s1	559.700	C32H41N5O4	SREUWAAPQJIJAQ-UETOGOEVSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@@H](C)CO		chebi:22702		lincs	LSM-20294;	;formula	C32H41N5O4
chebi:114178				(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-[1]benzopyrano[4,3-b][1,4]oxazin-9-ol		InChI=1S/C14H19NO3/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15/h3-4,8,12,14,16H,2,5-7,9H2,1H3/t12-,14-/m1/s1	YOILXOMTHPUMRG-TZMCWYRMSA-N	249.306	CCCN1CCO[C@H]2[C@H]1COC3=C2C=C(C=C3)O	C14H19NO3				lincs	LSM-25616;	;formula	C14H19NO3
chebi:27608		chebi:22830	chebi:10350		beta-Aminopropion aldehyde		beta-Aminopropion aldehyde	beta-aminopropion aldehyde	C3H7NO		chebi:17478		kegg	C05665;	;formula	C3H7NO
chebi:127163				[(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		XNSBVUHLLQGYEX-ZNZIZOMTSA-N	432.534	C26H29FN4O	C1CCN2[C@H](CN(C1)CC3=CN=CN=C3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC=C5F	InChI=1S/C26H29FN4O/c27-23-6-2-1-5-22(23)20-7-9-21(10-8-20)26-24-16-30(15-19-13-28-18-29-14-19)11-3-4-12-31(24)25(26)17-32/h1-2,5-10,13-14,18,24-26,32H,3-4,11-12,15-17H2/t24-,25+,26+/m1/s1				lincs	LSM-38724;	;formula	C26H29FN4O
chebi:17361		chebi:41319	chebi:23520	chebi:3275	chebi:47362	chebi:13274	chebi:41312	chebi:48799	chebi:41691	chebi:41666		CMP		Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1	cytidine 5'-monophosphate	C9H14N3O8P	Cytidylic acid	CMP	5'-cytidylic acid	pC	323.19664	InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1	Cytidine-5'-monophosphate	cytidylate	IERHLVCPSMICTF-XVFCMESISA-N		chebi:23521	chebi:39457		pdbechem	C5P;	;kegg	C00055	G10621;	;hmdb	HMDB00095;	;formula	C9H14N3O8P;	;cas	63-37-6;	;drugbank	DB03403;	;reaxys	46982;	;metacyc	CMP;	;pmid	21968653	22991951	2559771	24053133
chebi:7341				N-Succinyl-2-amino-6-oxopimelate		OC(=O)CCC(=O)NC(CCCC(=O)C(O)=O)C(O)=O	C11H15NO8	N-Succinyl-2-amino-6-oxopimelate	289.239	InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)	SDVXSCSNVVZWDD-UHFFFAOYSA-N		chebi:51569		kegg	C05537;	;formula	C11H15NO8
chebi:58726				N-hydroxy-L-phenylalaninate		VTPJSQTVPKSYCB-QMMMGPOBSA-M	InChI=1S/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/p-1/t8-/m0/s1	ON[C@@H](Cc1ccccc1)C([O-])=O	C9H10NO3	N-hydroxy-L-phenylalaninate	N-hydroxy-L-phenylalanine	180.18060		chebi:59258		formula	C9H10NO3
chebi:2826				Armepavine		313.392	Armepavine	InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m1/s1	C19H23NO3	COc1cc2CCN(C)[C@H](Cc3ccc(O)cc3)c2cc1OC	ZBKFZIUKXTWQTP-QGZVFWFLSA-N				cas	524-20-9;	;kegg	C09342;	;knapsack	C00001810;	;formula	C19H23NO3
chebi:62072				naptalamate		naptalam(1-)	naptalamate(1-)	N-1-napthylphthalamate	[O-]C(=O)c1ccccc1C(=O)Nc1cccc2ccccc12	290.29280	2-(1-naphthylcarbamoyl)benzoate	naptalamate anion	JXTHEWSKYLZVJC-UHFFFAOYSA-M	C18H12NO3	InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)/p-1		chebi:35757		formula	C18H12NO3
chebi:100008				(2R,3R,4R)-1-[1,3-benzodioxol-5-yl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		C19H16N2O4	NUSFKYNBTAYYBW-RLFYNMQTSA-N	InChI=1S/C19H16N2O4/c20-9-14-18(12-4-2-1-3-5-12)15(10-22)21(14)19(23)13-6-7-16-17(8-13)25-11-24-16/h1-8,14-15,18,22H,10-11H2/t14-,15-,18+/m0/s1	336.342	C1OC2=C(O1)C=C(C=C2)C(=O)N3[C@H]([C@@H]([C@@H]3C#N)C4=CC=CC=C4)CO				lincs	LSM-11387;	;formula	C19H16N2O4
chebi:100387				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(3-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(4-morpholinyl)propyl]acetamide		541.660	KOAYSPOFMXWQDS-FPVCRCAZSA-N	C25H39N3O8S	COC1=CC(=CC=C1)S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)NCCCN4CCOCC4)O	InChI=1S/C25H39N3O8S/c1-33-20-4-2-5-22(14-20)37(31,32)28-16-19(29)17-35-18-24-23(28)7-6-21(36-24)15-25(30)26-8-3-9-27-10-12-34-13-11-27/h2,4-5,14,19,21,23-24,29H,3,6-13,15-18H2,1H3,(H,26,30)/t19-,21+,23-,24+/m0/s1		chebi:35358		lincs	LSM-11762;	;formula	C25H39N3O8S
chebi:130821				(6S,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C28H31N3O3/c32-19-25-28(22-13-11-21(12-14-22)9-5-8-20-6-1-2-7-20)24-17-30(18-27(34)31(24)25)26(33)16-23-10-3-4-15-29-23/h3-4,10-15,20,24-25,28,32H,1-2,6-8,16-19H2/t24-,25+,28+/m1/s1	C28H31N3O3	NAUONXSUQMPPJH-QQNWGBJXSA-N	C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CC=CC=N5	457.565				lincs	LSM-42370;	;formula	C28H31N3O3
chebi:80456				OPC4-CoA		YYUZYSVPFVOYLB-QXQVKYSUSA-N	InChI=1S/C35H56N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-6,19-22,24,28-30,34,46-47H,4,7-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b6-5-/t21-,22-,24+,28+,29+,30?,34+/m0/s1	C35H56N7O18P3S	CC\\C=C/C[C@H]1[C@@H](CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O	987.84200				kegg	C16335;	;formula	C35H56N7O18P3S
chebi:125121				1,3-benzodioxol-5-yl-[(1R,5S)-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone		OSJMXAFQFNZZOG-QIDMFYOTSA-N	400.431	InChI=1S/C23H20N4O3/c28-23(16-5-6-20-21(7-16)30-13-29-20)27-10-18-22(19(11-27)26-18)15-3-1-14(2-4-15)17-8-24-12-25-9-17/h1-9,12,18-19,22,26H,10-11,13H2/t18-,19+,22?	C23H20N4O3	C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CN=CN=C6				lincs	LSM-36583;	;formula	C23H20N4O3
chebi:31535				Emorfazone		Emorfazone	C11H17N3O3				cas	38957-41-4;	;kegg	D01353;	;formula	C11H17N3O3
chebi:55526				4-(hydroxymethylphosphinyl)-2-oxobutyric acid		YJTNHDYMQPHXFO-UHFFFAOYSA-N	InChI=1S/C5H9O5P/c1-11(9,10)3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)	C5H9O5P	180.09570	CP(O)(=O)CCC(=O)C(O)=O	4-(hydroxymethylphosphinyl)-2-oxobutanoic acid	4-[hydroxy(methyl)phosphoryl]-2-oxobutanoic acid		chebi:35910		beilstein	4307693;	;formula	C5H9O5P
chebi:64204				methiothepin(2+)		C20H26N2S2	358.56400	CSc1ccc2Sc3ccccc3CC([NH+]3CC[NH+](C)CC3)c2c1	1-methyl-4-[8-(methylthio)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazinediium	RLJFTICUTYVZDG-UHFFFAOYSA-P	methiothepin cation	InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3/p+2				formula	C20H26N2S2
chebi:85590				phosphatidylcholine O-42:5		850.2417	PC O-42:5	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	C50H92NO7P	GPCho(42:5)	PC(O-42:5)	phosphatidylcholine(O-42:5)		chebi:68489		formula	C50H92NO7P
chebi:110764				N-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide		485.549	C26H32FN3O5	InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-11-10-21(28-25(32)19-6-8-20(27)9-7-19)12-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17-,24-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	SPZGDJFWGCVUSP-UAVUOLJFSA-N		chebi:24995		lincs	LSM-22208;	;formula	C26H32FN3O5
chebi:73272				canagliflozin hydrate		(1S)-1,5-Anhydro-1-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-D-glucitol hemihydrate	(1S)-1,5-anhydro-1-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl}-4-methylphenyl)-D-glucitol--water (2/1)	O.[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C)c(Cc2ccc(s2)-c2ccc(F)cc2)c1.[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C)c(Cc2ccc(s2)-c2ccc(F)cc2)c1	Invokana	canagliflozin	JNJ-28431754	C48H52F2O11S2	TA-7284	907.04700	VHOFTEAWFCUTOS-TUGBYPPCSA-N	canagliflozin hemihydrate	InChI=1S/2C24H25FO5S.H2O/c2*1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14;/h2*2-10,19,21-24,26-29H,11-12H2,1H3;1H2/t2*19-,21-,22+,23-,24+;/m11./s1				wikipedia	Canagliflozin;	;kegg	D09592;	;formula	C48H52F2O11S2;	;patent	US2008146515	WO2011142478;	;pmid	22548646	23279307	23585665	22226086	23590413	22621689	22492586	21457428	23564919	23464594	23412078	22355316	20690635	23087012	23370138	22385274	23563279	22632452;	;reaxys	18362683
chebi:27576		chebi:796	chebi:19178		19-hydroxyandrost-4-ene-3,17-dione		[H][C@@]12CCC3=CC(=O)CC[C@]3(CO)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]	19-hydroxyandrostenedione	19-hydroxyandrost-4-ene-3,17-dione	19-Hydroxyandrostenedione	19-Hydroxyandrost-4-ene-3,17-dione	C19H26O3	302.40794	XGUHPTGEXRHMQQ-BGJMDTOESA-N	InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1		chebi:47788	chebi:19168		cas	510-64-5;	;kegg	C05290;	;formula	C19H26O3;	;lipid_maps_instance	LMST02020067
chebi:53085				N-(2,4-dinitrophenyl)proline		DNP-Pro	InChI=1S/C11H11N3O6/c15-11(16)9-2-1-5-12(9)8-4-3-7(13(17)18)6-10(8)14(19)20/h3-4,6,9H,1-2,5H2,(H,15,16)	1-(2,4-dinitrophenyl)proline	281.22150	MVZXUWLTGGBNHL-UHFFFAOYSA-N	OC(=O)C1CCCN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O	C11H11N3O6				beilstein	93596;	;pmid	14500876	23509012;	;formula	C11H11N3O6
chebi:31491				Dihydrokalafungin		InChI=1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8+/m1/s1	C[C@H]1O[C@H](CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2=O	C16H14O6	ZCJHPTKRISJQTN-SFYZADRCSA-N	DHK	302.279	Dihydrokalafungin		chebi:48129	chebi:25830		kegg	C12436;	;formula	C16H14O6
chebi:95622				1-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		InChI=1S/C29H39N3O6S/c1-20(2)8-7-9-23-10-15-28-26(16-23)38-27(21(3)17-32(22(4)19-33)39(28,35)36)18-31(5)29(34)30-24-11-13-25(37-6)14-12-24/h10-16,20-22,27,33H,8,17-19H2,1-6H3,(H,30,34)/t21-,22+,27+/m0/s1	C29H39N3O6S	JVNQANUBSNFBGV-OREGWCPLSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO	557.704				lincs	LSM-7001;	;formula	C29H39N3O6S
chebi:528967				1-O-(alpha-D-galactopyranosyl)-N-(6-phenylhexanoyl)phytosphingosine		InChI=1S/C36H63NO9/c1-2-3-4-5-6-7-8-9-10-11-12-18-23-29(39)32(41)28(26-45-36-35(44)34(43)33(42)30(25-38)46-36)37-31(40)24-19-14-17-22-27-20-15-13-16-21-27/h13,15-16,20-21,28-30,32-36,38-39,41-44H,2-12,14,17-19,22-26H2,1H3,(H,37,40)/t28-,29+,30+,32-,33-,34-,35+,36-/m0/s1	OIUCZFOCUKYLRK-QNAIHFNASA-N	C6Ph	653.88670	N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]- 2,3-dihydroxyheptadecyl}-6-phenylhexanamide	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCc1ccccc1	N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]-6-phenylhexanamide	C36H63NO9	N-((2S,3S,4R)-3,4-dihydroxy-1-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)octadecan-2-yl)-6-phenylhexanamide		chebi:59389		pmid	19732779	17566107;	;formula	C36H63NO9;	;reaxys	10512158
chebi:124212				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		389.489	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CNC)[C@H](C)CO	InChI=1S/C21H31N3O4/c1-13-11-24(14(2)12-25)20(26)9-16-8-17(23-21(27)15-4-5-15)6-7-18(16)28-19(13)10-22-3/h6-8,13-15,19,22,25H,4-5,9-12H2,1-3H3,(H,23,27)/t13-,14-,19+/m1/s1	C21H31N3O4	DLUYSMSGKJYNFL-LPMFXHHGSA-N				lincs	LSM-35654;	;formula	C21H31N3O4
chebi:73355				Ala-Leu-Asp-Asp		CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O	ALDD	A-L-D-D	432.42560	InChI=1S/C17H28N4O9/c1-7(2)4-9(19-14(26)8(3)18)15(27)20-10(5-12(22)23)16(28)21-11(17(29)30)6-13(24)25/h7-11H,4-6,18H2,1-3H3,(H,19,26)(H,20,27)(H,21,28)(H,22,23)(H,24,25)(H,29,30)/t8-,9-,10-,11-/m0/s1	C17H28N4O9	L-Ala-L-Leu-L-Asp-L-Asp	L-alanyl-L-leucyl-L-alpha-aspartyl-L-aspartic acid	GHBSKQGCIYSCNS-NAKRPEOUSA-N		chebi:48030		formula	C17H28N4O9
chebi:3184				brompheniramine maleate		C20H23BrN2O4	3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine maleate	1-(p-bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane maleate	InChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-	OC(=O)\\C=C/C(O)=O.CN(C)CCC(c1ccc(Br)cc1)c1ccccn1	3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate	SRGKFVAASLQVBO-BTJKTKAUSA-N	brompheniramine maleate	2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine maleate	3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine maleate	435.31200	3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine (2Z)-but-2-enedioate				cas	980-71-2;	;drugbank	DB00835;	;kegg	D00663;	;beilstein	4117058;	;formula	C20H23BrN2O4
chebi:3613				chlorflavonin		InChI=1S/C18H15ClO7/c1-23-11-7-10(20)12-14(22)18(25-3)15(26-17(12)16(11)24-2)8-5-4-6-9(19)13(8)21/h4-7,20-21H,1-3H3	JLSQXYITDXJTKL-UHFFFAOYSA-N	378.76100	COc1cc(O)c2c(oc(-c3cccc(Cl)c3O)c(OC)c2=O)c1OC	3'-chloro-2',5-dihydroxy-3,7,8-trimethoxyflavone	2-(3-chloro-2-hydroxyphenyl)-5-hydroxy-3,7,8-trimethoxy-4H-1-benzopyran-4-one	C18H15ClO7		chebi:27124		kegg	C10027;	;formula	C18H15ClO7;	;lipid_maps_instance	LMPK12113075;	;cas	23363-64-6;	;pmid	5463573	5391291	4775434;	;knapsack	C00001026;	;reaxys	1300439
chebi:52720				CypHer5		628.75600	VRQVBVFJEIJSIE-UHFFFAOYSA-N	InChI=1S/C31H36N2O8S2/c1-30(2)23-19-21(42(36,37)38)14-16-25(23)32-27(30)11-7-5-8-12-28-31(3,4)24-20-22(43(39,40)41)15-17-26(24)33(28)18-10-6-9-13-29(34)35/h5,7-8,11-12,14-17,19-20H,6,9-10,13,18H2,1-4H3,(H,34,35)(H,36,37,38)(H,39,40,41)	6-{2-[5-(3,3-dimethyl-5-sulfo-3H-indol-2-yl)penta-2,4-dien-1-ylidene]-3,3-dimethyl-5-sulfo-2,3-dihydro-1H-indol-1-yl}hexanoic acid	[H]C(C=C([H])C1=Nc2ccc(cc2C1(C)C)S(O)(=O)=O)=CC([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S(O)(=O)=O	C31H36N2O8S2				formula	C31H36N2O8S2
chebi:34880				NS-102		NS-102	O\\N=C1\\C(=O)Nc2c1cc(c1CCCCc21)N(=O)=O	SCDBMLHUXJBJSS-UHFFFAOYSA-N	C12H11N3O4	InChI=1S/C12H11N3O4/c16-12-11(14-17)8-5-9(15(18)19)6-3-1-2-4-7(6)10(8)13-12/h5,17H,1-4H2,(H,13,14,16)	261.234				kegg	C13731;	;formula	C12H11N3O4
chebi:121805				1-(10-methyl-2-phenothiazinyl)ethanone		InChI=1S/C15H13NOS/c1-10(17)11-7-8-15-13(9-11)16(2)12-5-3-4-6-14(12)18-15/h3-9H,1-2H3	CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C	DGQXIDAJSBKRMJ-UHFFFAOYSA-N	C15H13NOS	255.336				lincs	LSM-33248;	;formula	C15H13NOS
chebi:112754				3-(2-hydroxyphenyl)imino-1-pyridin-4-ylbutan-1-one		LONYDIZSYDJLFQ-UHFFFAOYSA-N	CC(=NC1=CC=CC=C1O)CC(=O)C2=CC=NC=C2	C15H14N2O2	254.284	InChI=1S/C15H14N2O2/c1-11(17-13-4-2-3-5-14(13)18)10-15(19)12-6-8-16-9-7-12/h2-9,18H,10H2,1H3		chebi:76224		lincs	LSM-24164;	;formula	C15H14N2O2
chebi:96000				N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)C4CCCCC4)[C@H](C)CO	C29H39N3O5	BHKYXVBLKIOFCQ-KYTVRQNUSA-N	509.638	InChI=1S/C29H39N3O5/c1-19-16-32(20(2)18-33)29(35)25-14-23(21-10-12-24(36-4)13-11-21)15-30-27(25)37-26(19)17-31(3)28(34)22-8-6-5-7-9-22/h10-15,19-20,22,26,33H,5-9,16-18H2,1-4H3/t19-,20-,26+/m1/s1				lincs	LSM-7379;	;formula	C29H39N3O5
chebi:96927				(8R,9S)-9-[(dimethylamino)methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C)[C@@H](C)CO	353.460	C17H31N5O3	PFQPPSPXSKCUPO-IJEWVQPXSA-N	InChI=1S/C17H31N5O3/c1-13-9-21(14(2)11-23)17(24)6-5-7-22-15(8-18-19-22)12-25-16(13)10-20(3)4/h8,13-14,16,23H,5-7,9-12H2,1-4H3/t13-,14+,16-/m1/s1		chebi:24995		lincs	LSM-8306;	;formula	C17H31N5O3
chebi:126091				[(8R,9S,10S)-9-[4-(2-fluorophenyl)phenyl]-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		432.534	C26H29FN4O	InChI=1S/C26H29FN4O/c27-23-6-2-1-5-22(23)20-7-9-21(10-8-20)26-24-16-30(15-19-13-28-18-29-14-19)11-3-4-12-31(24)25(26)17-32/h1-2,5-10,13-14,18,24-26,32H,3-4,11-12,15-17H2/t24-,25+,26-/m0/s1	C1CCN2[C@@H](CN(C1)CC3=CN=CN=C3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C5=CC=CC=C5F	XNSBVUHLLQGYEX-NXCFDTQHSA-N				lincs	LSM-37658;	;formula	C26H29FN4O
chebi:28642		chebi:2042	chebi:20558		5-chloro-2-hydroxymuconic semialdehyde		BCEOKDQALORSLH-GRSRPBPQSA-N	C6H5ClO4	OC(=O)C(\\O)=C/C=C(/Cl)C=O	5-Chloro-2-hydroxymuconic semialdehyde	InChI=1S/C6H5ClO4/c7-4(3-8)1-2-5(9)6(10)11/h1-3,9H,(H,10,11)/b4-1+,5-2+	5-chloro-2-hydroxymuconic semialdehyde	176.555		chebi:38436		um-bbd_compid	c0300;	;kegg	C07089;	;formula	C6H5ClO4
chebi:32589				potassium hydride		InChI=1S/K.H	KH	HK	NTTOTNSKUYCDAV-UHFFFAOYSA-N	potassium hydride	40.10624	Kaliumhydrid	[K][H]	[KH]				cas	7693-26-7;	;molbase	1663;	;formula	HK
chebi:98312				2-[(3R,6aR,8R,10aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-piperidin-1-ylethanone		446.537	InChI=1S/C24H34N2O6/c27-18-13-26(12-17-4-7-21-22(10-17)31-16-30-21)20-6-5-19(32-23(20)15-29-14-18)11-24(28)25-8-2-1-3-9-25/h4,7,10,18-20,23,27H,1-3,5-6,8-9,11-16H2/t18-,19-,20-,23+/m1/s1	C24H34N2O6	C1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3CC4=CC5=C(C=C4)OCO5)O	TYHBJRPCTKOJBR-URFJDIBFSA-N				lincs	LSM-9691;	;formula	C24H34N2O6
chebi:101673				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]urea		C19H31N5O5	ZKSUBHWMVQQNNI-XHSDSOJGSA-N	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)N3CCN(CC3)C	409.481	InChI=1S/C19H31N5O5/c1-12-18(13(2)29-22-12)21-19(27)20-15-5-4-14(28-16(15)11-25)10-17(26)24-8-6-23(3)7-9-24/h14-16,25H,4-11H2,1-3H3,(H2,20,21,27)/t14-,15+,16-/m0/s1				lincs	LSM-13036;	;formula	C19H31N5O5
chebi:70839				dasatinib monohydrate		InChI=1S/C22H26ClN7O2S.H2O/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31;/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27);1H2	C22H28ClN7O3S	dasatinib	BMS 354825-03	dasatinib hydrate	BMS 35482503	N-(2-chloro-6-methylphenyl)-2-((6-(4-(2- hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)thiazole-5-carboxamide hydrate	Sprycel	506.02100	O.Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1	N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide--water (1/1)	XHXFZZNHDVTMLI-UHFFFAOYSA-N	dasatinib.H2O				kegg	D06414;	;formula	C22H28ClN7O3S;	;cas	863127-77-9;	;patent	WO2010067374	WO2010139979	WO2005077945	WO2011095059	WO2010139980;	;pmid	19749489	18223208	21226671	22233429;	;reaxys	14444783
chebi:108759				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		InChI=1S/C24H34N4O5S/c1-17-13-28(18(2)16-29)24(30)12-20-11-21(26-34(4,31)32)5-6-22(20)33-23(17)15-27(3)14-19-7-9-25-10-8-19/h5-11,17-18,23,26,29H,12-16H2,1-4H3/t17-,18-,23-/m1/s1	C24H34N4O5S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	490.618	ZIGDOLRJGHLEBT-PMAPCBKXSA-N		chebi:35358		lincs	LSM-20158;	;formula	C24H34N4O5S
chebi:57502				nicotinate D-ribonucleotide(2-)		O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cccc(c1)C([O-])=O	JOUIQRNQJGXQDC-ZYUZMQFOSA-L	1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridinium-3-carboxylate	nicotinate D-ribonucleotide dianion	C11H12NO9P	333.18800	InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p-2/t7-,8-,9-,10-/m1/s1	3-carboxylato-1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridinium	nicotinate beta-D-ribonucleotide				formula	C11H12NO9P
chebi:27434		chebi:19689	chebi:1197		o-tolualdehyde		2-Tolualdehyde	C8H8O	BTFQKIATRPGRBS-UHFFFAOYSA-N	o-Toluylaldehyde	Cc1ccccc1C=O	o-Toluic aldehyde	o-Tolylaldehyde	o-Tolualdehyde	InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3	120.14850	2-Methylbenzaldehyde	2-Formyltoluene	o-Methylbenazldehyde	2-methylbenzaldehyde		chebi:27020		cas	529-20-4;	;kegg	C07214;	;hmdb	HMDB29636;	;gmelin	3304;	;formula	C8H8O;	;beilstein	605841;	;pmid	24312872	20016999;	;reaxys	605841
chebi:66392				millewanin H		InChI=1S/C25H26O7/c1-12(2)5-7-15-22(29)16(10-19(27)13(3)4)25-21(23(15)30)24(31)17(11-32-25)14-6-8-18(26)20(28)9-14/h5-6,8-9,11,19,26-30H,3,7,10H2,1-2,4H3	3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-en-1-yl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one	C25H26O7	CC(C)=CCc1c(O)c(CC(O)C(C)=C)c2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O	438.46970	RZHIZFURFGRHHQ-UHFFFAOYSA-N		chebi:35681	chebi:38755		reaxys	18586901;	;formula	C25H26O7;	;pmid	16441086
chebi:10423				oleandrose		Oleandrose	C7H14O4	InChI=1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6-,7-/m0/s1	[H]C([H])(C=O)[C@]([H])(OC)[C@@]([H])(O)[C@]([H])(C)O	2,6-Dideoxy-3-O-methyl-arabino-hexose	162.18366	2,6-dideoxy-3-O-methyl-L-arabino-hexose	GOYBREOSJSERKM-ACZMJKKPSA-N				cas	6786-76-1;	;kegg	C08237;	;knapsack	C00001127;	;formula	C7H14O4
chebi:58137				3,4-dihydroxyphthalate(2-)		Oc1ccc(C([O-])=O)c(C([O-])=O)c1O	3,4-dihydroxyphthalate dianion	C8H4O6	196.11380	QXGJCWSBOZXWOV-UHFFFAOYSA-L	3,4-dihydroxybenzene-1,3-dicarboxylate	InChI=1S/C8H6O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)/p-2	3,4-dihydroxyphthalate		chebi:28965		formula	C8H4O6
chebi:32081				quercetin 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]		2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside	quercetin 3-sambubioside	596.49090	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-4H-1-benzopyran-4-one	OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	InChI=1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2/t13-,15-,17+,18-,20+,21-,24-,25+,26+/m1/s1	NKFZLEYLWAFYEH-CJNLAGEVSA-N	C26H28O16				kegg	C12637;	;formula	C26H28O16;	;lipid_maps_instance	LMPK12112090;	;cas	83048-35-5;	;reaxys	4344863;	;pmid	15598565	10230515
chebi:90632				5(S)-HETE(1-)		C20H31O3	(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate	KGIJOOYOSFUGPC-JGKLHWIESA-M	C(\\C=C/C=C/[C@H](CCCC(=O)[O-])O)/C=C\\C/C=C\\CCCCC	(5S)-hydroxy-(6E,8Z,11Z,14Z)-eicosatetraenoate	InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1	319.459		chebi:76567	chebi:59835	chebi:62937	chebi:57560	chebi:131858		pmid	9278457;	;formula	C20H31O3
chebi:87832				2''-O-succinyl-ADP-D-ribose(3-)		O1C(O)[C@H](OC(CCC(=O)[O-])=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]	656.365	2''-O-succinyl-ADP-ribose(3-)	AKEYIRFGFICPER-DBTCLECXSA-K	2''-O-succinyl-ADP-D-ribose	InChI=1S/C19H27N5O17P2/c20-16-11-17(22-5-21-16)24(6-23-11)18-14(30)12(28)7(38-18)3-36-42(32,33)41-43(34,35)37-4-8-13(29)15(19(31)39-8)40-10(27)2-1-9(25)26/h5-8,12-15,18-19,28-31H,1-4H2,(H,25,26)(H,32,33)(H,34,35)(H2,20,21,22)/p-3/t7-,8-,12-,13-,14-,15-,18-,19?/m1/s1	C19H24N5O17P2				formula	C19H24N5O17P2
chebi:107960				2-[[oxo(thiophen-2-yl)methyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide		C17H20N2O2S2	348.486	KUYYOXODJIMUIN-UHFFFAOYSA-N	InChI=1S/C17H20N2O2S2/c1-2-4-10-6-7-11-13(9-10)23-17(14(11)15(18)20)19-16(21)12-5-3-8-22-12/h3,5,8,10H,2,4,6-7,9H2,1H3,(H2,18,20)(H,19,21)	CCCC1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3=CC=CS3				lincs	LSM-19337;	;formula	C17H20N2O2S2
chebi:98337				N-[(1R,3S,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=C(C=CC(=C6)F)F	C29H26F2N2O7	InChI=1S/C29H26F2N2O7/c30-17-2-4-22(31)16(7-17)12-32-27(35)11-19-10-21-20-9-18(3-6-23(20)40-28(21)26(13-34)39-19)33-29(36)15-1-5-24-25(8-15)38-14-37-24/h1-9,19,21,26,28,34H,10-14H2,(H,32,35)(H,33,36)/t19-,21+,26+,28-/m0/s1	552.524	JRAPIMFHFBSUKE-BNGZEQNASA-N				lincs	LSM-9716;	;formula	C29H26F2N2O7
chebi:60463				4-amino-4-deoxy-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate zwitterion		4-azaniumyl-4-deoxy-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate	4-amino-4-deoxy-alpha-L-arabinopyranosyl di-trans,octa-cis-undecaprenyl phosphate	4-azaniumyl-4-deoxy-1-O-({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)-alpha-L-arabinopyranose	978.41230	C60H100NO7P	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O	InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-/m0/s1	BAFPKKRTAQMYMS-MEKAZKDWSA-N				formula	C60H100NO7P
chebi:60061				cobalt-precorrin-4(7-)		VHHGJROBFDFFAE-QTESGACZSA-F	cobalt-precorrin-4	CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(=Cc6c(CC([O-])=O)c(CCC([O-])=O)c7CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co--]59n67)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O	3,3',3'',3'''-{[(2S,3S,7S,11S,17R)-1-(1-hydroxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(9-)}cobaltate(5-) 1(1),2(1)-delta-lactone	942.76260	InChI=1S/C44H51N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15,17,20,23-24H,5-14,16,18-19H2,1-4H3,(H8,46,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+2/p-8/b28-15-;/t20?,23-,24-,41-,42+,43+,44?;/m1./s1	cobalt-precorrin-4 pentaanion	C44H43CoN4O16		chebi:59140		formula	C44H43CoN4O16
chebi:117717				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	C26H45N3O6S	InChI=1S/C26H45N3O6S/c1-7-13-28(5)17-25-19(2)16-29(20(3)18-30)26(31)23-15-22(27-36(6,32)33)11-12-24(23)35-21(4)10-8-9-14-34-25/h11-12,15,19-21,25,27,30H,7-10,13-14,16-18H2,1-6H3/t19-,20+,21-,25-/m1/s1	527.719	ZOEMVRGQCOXOOR-FBROZUCGSA-N		chebi:24995		lincs	LSM-29166;	;formula	C26H45N3O6S
chebi:119321				LSM-30770		C32H36ClN3O5S	610.166	InChI=1S/C32H36ClN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(27-11-7-8-12-28(27)35(31)4)26-10-6-5-9-23(26)20-41-29(21)18-34(3)42(39,40)25-15-13-24(33)14-16-25/h5-16,21-22,29,37H,17-20H2,1-4H3/t21-,22-,29+/m0/s1	VJARKWPJXPJMID-IHMCZWCLSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-30770;	;formula	C32H36ClN3O5S
chebi:124378				1-cyclohexyl-3-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		JQDBFISYHKVRFB-SGQNLQFHSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	C31H50N4O4	InChI=1S/C31H50N4O4/c1-22-18-35(23(2)21-36)30(37)17-25-16-27(33-31(38)32-26-12-8-5-9-13-26)14-15-28(25)39-29(22)20-34(3)19-24-10-6-4-7-11-24/h14-16,22-24,26,29,36H,4-13,17-21H2,1-3H3,(H2,32,33,38)/t22-,23-,29+/m1/s1	542.754		chebi:35618		lincs	LSM-35820;	;formula	C31H50N4O4
chebi:80916				Tyrindoxyl sulfate		SATFYAMEGITBTG-UHFFFAOYSA-N	C9H8BrNO4S2	338.19800	InChI=1S/C9H8BrNO4S2/c1-16-9-8(15-17(12,13)14)6-3-2-5(10)4-7(6)11-9/h2-4,11H,1H3,(H,12,13,14)	CSc1[nH]c2cc(Br)ccc2c1OS(O)(=O)=O				cas	74626-31-6;	;kegg	C17086;	;formula	C9H8BrNO4S2
chebi:57953				UDP-N-acetylmuramoyl-L-alaninate(3-)		InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/p-3/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22?/m0/s1	747.47040	C23H33N4O20P2	UDP-N-acetylmuramoyl-L-alaninate trianion	NTMMCWJNQNKACG-CPDMUANVSA-K	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O				formula	C23H33N4O20P2
chebi:81323				Sarcostin		382.49110	C[C@H](O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@@]21O	InChI=1S/C21H34O6/c1-12(22)19(25)8-9-21(27)18(19,3)16(24)11-15-17(2)6-5-14(23)10-13(17)4-7-20(15,21)26/h4,12,14-16,22-27H,5-11H2,1-3H3/t12-,14-,15+,16+,17-,18+,19+,20-,21+/m0/s1	C21H34O6	WIOBOUWMWWLZKG-QBZJCNLTSA-N				cas	18607-76-6;	;kegg	C17770;	;formula	C21H34O6
chebi:121767				4-[(3-methyl-2-thiophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione		InChI=1S/C17H14N6S2/c1-11-7-8-25-15(11)10-18-23-16(21-22-17(23)24)14-9-13(19-20-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20)(H,22,24)	JYXBPKCFOJNZEJ-UHFFFAOYSA-N	C17H14N6S2	CC1=C(SC=C1)C=NN2C(=NNC2=S)C3=CC(=NN3)C4=CC=CC=C4	366.466				lincs	LSM-33210;	;formula	C17H14N6S2
chebi:125862				1-[(2S,3S)-6-acetyl-2-(hydroxymethyl)-3-[4-(2-methylphenyl)phenyl]-1,6-diazaspiro[3.3]heptan-1-yl]-2-cyclopropylethanone		CC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3[C@H](N(C34CN(C4)C(=O)C)C(=O)CC5CC5)CO	418.529	YFWUDGWAZBUJGR-NOZRDPDXSA-N	C26H30N2O3	InChI=1S/C26H30N2O3/c1-17-5-3-4-6-22(17)20-9-11-21(12-10-20)25-23(14-29)28(24(31)13-19-7-8-19)26(25)15-27(16-26)18(2)30/h3-6,9-12,19,23,25,29H,7-8,13-16H2,1-2H3/t23-,25+/m1/s1				lincs	LSM-37429;	;formula	C26H30N2O3
chebi:110186				6-(benzenesulfinyl)tetrazolo[1,5-b]pyridazine		InChI=1S/C10H7N5OS/c16-17(8-4-2-1-3-5-8)10-7-6-9-11-13-14-15(9)12-10/h1-7H	245.262	C10H7N5OS	JFSXSNSCPNFCDM-UHFFFAOYSA-N	C1=CC=C(C=C1)S(=O)C2=NN3C(=NN=N3)C=C2				lincs	LSM-21630;	;formula	C10H7N5OS
chebi:61622				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp		alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose	(Man)5	C30H52O26	LPUCVGTXBQBBNA-WQCXAXTQSA-N	828.71830	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man	OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	InChI=1S/C30H52O26/c31-1-6-12(37)17(42)22(26(47)48-6)53-28-24(19(44)14(39)8(3-33)50-28)55-30-25(20(45)15(40)10(5-35)52-30)56-29-23(18(43)13(38)9(4-34)51-29)54-27-21(46)16(41)11(36)7(2-32)49-27/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27-,28-,29-,30-/m1/s1				kegg	G01480;	;pmid	1368530;	;formula	C30H52O26;	;reaxys	6050304
chebi:96578				(2S,3S)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		467.577	RXPBILAYEMNMFE-ZYLNGJIFSA-N	C27H34FN3O3	CCCC#CC1=CC2=C(N=C1)O[C@@H]([C@H](CN(C2=O)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3F	InChI=1S/C27H34FN3O3/c1-5-6-7-10-21-13-23-26(29-14-21)34-25(19(2)15-31(27(23)33)20(3)18-32)17-30(4)16-22-11-8-9-12-24(22)28/h8-9,11-14,19-20,25,32H,5-6,15-18H2,1-4H3/t19-,20-,25+/m0/s1				lincs	LSM-7957;	;formula	C27H34FN3O3
chebi:28028		chebi:20721	chebi:2187		6-hydroxy-2-oxohexanoic acid		InChI=1S/C6H10O4/c7-4-2-1-3-5(8)6(9)10/h7H,1-4H2,(H,9,10)	146.14120	KIKUKXLMZJYPTL-UHFFFAOYSA-N	C6H10O4	OCCCCC(=O)C(O)=O		chebi:35910	chebi:35971		beilstein	1756645;	;kegg	C05242;	;formula	C6H10O4
chebi:110883				N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		C29H42FN3O6S	InChI=1S/C29H42FN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21-,22+,28+/m0/s1	KDWFAOIYLGHTDK-SXKDZKFMSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C	579.726		chebi:24995		lincs	LSM-22327;	;formula	C29H42FN3O6S
chebi:113810				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		InChI=1S/C30H39N5O6/c1-18-14-35(19(2)17-36)29(37)25-13-23(31-30(38)32-28-20(3)33-41-21(28)4)9-12-26(25)40-27(18)16-34(5)15-22-7-10-24(39-6)11-8-22/h7-13,18-19,27,36H,14-17H2,1-6H3,(H2,31,32,38)/t18-,19+,27+/m0/s1	565.662	BCKUAPRXEALVIM-DSNGTPCMSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO	C30H39N5O6				lincs	LSM-25242;	;formula	C30H39N5O6
chebi:102634				(4R,7R,8R)-14-[[cyclopropyl(oxo)methyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		474.594	CYXOTKWKLUXHGN-YVHKJVDXSA-N	C25H38N4O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	InChI=1S/C25H38N4O5/c1-15(2)26-25(32)29-12-16(3)22(33-6)13-28(5)24(31)20-11-19(27-23(30)18-7-8-18)9-10-21(20)34-14-17(29)4/h9-11,15-18,22H,7-8,12-14H2,1-6H3,(H,26,32)(H,27,30)/t16-,17-,22+/m1/s1		chebi:24995		lincs	LSM-13981;	;formula	C25H38N4O5
chebi:65826				elaeodendroside F		C31H42O10	(1R,2S,3aS,3bR,6aR,7aS,11S,11aS,12aR,13aR,13bS,15aR)-3a,11a-dihydroxy-11-methoxy-13a,15a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-2,3,3a,3b,4,5,6a,9,10,11,11a,12a,13,13a,13b,14,15,15a-octadecahydro-1H,7aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-2-yl acetate	InChI=1S/C31H42O10/c1-16(32)39-23-14-30(34)20-6-5-18-12-21-22(41-31(35)24(36-4)8-10-37-27(31)40-21)13-28(18,2)19(20)7-9-29(30,3)26(23)17-11-25(33)38-15-17/h11-12,19-24,26-27,34-35H,5-10,13-15H2,1-4H3/t19-,20+,21+,22+,23-,24-,26-,27-,28-,29+,30-,31-/m0/s1	NRVDOTUZYZELQD-DLZLJHGGSA-N	[H][C@@]12C[C@@]3(C)C(CC[C@]4([H])[C@]3([H])CC[C@]3(C)[C@H]([C@H](C[C@]43O)OC(C)=O)C3=CC(=O)OC3)=C[C@@]1([H])O[C@]1([H])OCC[C@H](OC)[C@]1(O)O2	574.65920		chebi:47622	chebi:50523	chebi:37407	chebi:26766		chemspider	23284660;	;reaxys	6580942;	;formula	C31H42O10;	;pmid	17547460
chebi:116489				N-[(4-chlorophenyl)methyl]-6-(3,5-dimethyl-1-pyrazolyl)-1,2,4,5-tetrazin-3-amine		GFUIVIGQVGIYEU-UHFFFAOYSA-N	InChI=1S/C14H14ClN7/c1-9-7-10(2)22(21-9)14-19-17-13(18-20-14)16-8-11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3,(H,16,17,18)	C14H14ClN7	315.761	CC1=CC(=NN1C2=NN=C(N=N2)NCC3=CC=C(C=C3)Cl)C		chebi:18000		lincs	LSM-27944;	;formula	C14H14ClN7
chebi:110712				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide		553.694	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C	OWRIETMUXQHNFA-YYDVJCTNSA-N	InChI=1S/C25H35N3O7S2/c1-17-9-7-8-10-24(17)37(32,33)26-20-11-12-21-22(13-20)35-16-19(3)28(36(6,30)31)14-18(2)23(34-5)15-27(4)25(21)29/h7-13,18-19,23,26H,14-16H2,1-6H3/t18-,19+,23-/m0/s1	C25H35N3O7S2		chebi:24995		lincs	LSM-22157;	;formula	C25H35N3O7S2
chebi:17326		chebi:25610	chebi:7655	chebi:13411	chebi:7442	chebi:14677		nucleoside triphosphate		C[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O	NTP	C5H12O13P3R	388.09680	nucleoside triphosphates	Nucleoside triphosphate				kegg	C00201;	;formula	C5H12O13P3R
chebi:53219				6'-apo-beta-carotenal		6'-apo-beta-caroten-6'-al	InChI=1S/C32H42O/c1-26(16-10-18-28(3)20-13-25-33)14-8-9-15-27(2)17-11-19-29(4)22-23-31-30(5)21-12-24-32(31,6)7/h8-11,13-20,22-23,25H,12,21,24H2,1-7H3/b9-8+,16-10+,17-11+,20-13+,23-22+,26-14+,27-15+,28-18+,29-19+	[H]C(=O)\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C	WFSDNSUFYNCHHL-DVOXXZCQSA-N	C32H42O	442.67530		chebi:51688		beilstein	2604231;	;pmid	10917914;	;formula	C32H42O
chebi:58810				deoxycholoyl-CoA(4-)		deoxycholoyl-CoA	YTGXPYMXYISPEB-SIQRDODDSA-J	InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1	C45H70N7O19P3S	deoxycholyl-coenzyme A(4-)	deoxycholoyl-CoA tetraanion	deoxycholoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C	deoxycholyl-CoA(4-)	1138.05900		chebi:58342		formula	C45H70N7O19P3S
chebi:126460				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methylbenzenesulfonamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO	551.699	C30H37N3O5S	InChI=1S/C30H37N3O5S/c1-21-10-13-26(14-11-21)39(36,37)31-25-12-15-28-27(16-25)30(35)33(23(3)20-34)17-22(2)29(38-28)19-32(4)18-24-8-6-5-7-9-24/h5-16,22-23,29,31,34H,17-20H2,1-4H3/t22-,23+,29-/m0/s1	CRQBJZYLFKMVFS-CTWZREHQSA-N		chebi:35358		lincs	LSM-38024;	;formula	C30H37N3O5S
chebi:67977				Chikusetsusaponin-IVa		YOSRLTNUOCHBEA-SGVKAIFKSA-N	beta-D-Glucopyranosiduronic acid, (3beta)-28-(beta-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl	[H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	InChI=1S/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,39-,40+,41+,42-/m0/s1	C42H66O14	794.96500				cas	51415-02-2;	;pmid	21417387;	;formula	C42H66O14
chebi:91180				(R)-3-(indol-3-yl)-2-oxobutyrate		C12H10NO3	(3R)-3-(1H-indol-3-yl)-2-oxobutanoate	C12=CC=CC=C1C(=CN2)[C@@H](C)C(C([O-])=O)=O	(R)-3-(indol-3-yl)-2-oxobutanoate	VSANSNPZLCXLRK-SSDOTTSWSA-M	216.213	InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/p-1/t7-/m1/s1		chebi:35179		pmid	25730866;	;formula	C12H10NO3;	;metacyc	CPD-398
chebi:77839				(1S,2R)-nortilidine		ethyl (1S,2R)-2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate	PDJZPNKVLDWEKI-ZBFHGGJFSA-N	ethyl trans-(+)-2-(methylamino)-1-phenyl-3-cyclohexene-1-carboxylate	CCOC(=O)[C@@]1(CCC=C[C@H]1NC)c1ccccc1	(1S,2R)-(+)-nortilidine	259.34340	InChI=1S/C16H21NO2/c1-3-19-15(18)16(13-9-5-4-6-10-13)12-8-7-11-14(16)17-2/h4-7,9-11,14,17H,3,8,12H2,1-2H3/t14-,16+/m1/s1	(+)-nortilidine	C16H21NO2		chebi:77835		cas	37815-44-4;	;reaxys	8864203;	;formula	C16H21NO2
chebi:107711				1-(1-azepanyl)-2-(2-bromo-4-propan-2-ylphenoxy)ethanone		InChI=1S/C17H24BrNO2/c1-13(2)14-7-8-16(15(18)11-14)21-12-17(20)19-9-5-3-4-6-10-19/h7-8,11,13H,3-6,9-10,12H2,1-2H3	C17H24BrNO2	ZYRIZJVEUJMDFA-UHFFFAOYSA-N	CC(C)C1=CC(=C(C=C1)OCC(=O)N2CCCCCC2)Br	354.282				lincs	LSM-19090;	;formula	C17H24BrNO2
chebi:48456				triphenylsulfonium 4-hydroxy-1-adamantyloxycarbonyldifluoromethanesulfonate		triphenylsulfonium 1,1-difluoro-2-[(4-hydroxyadamantan-1-yl)oxy]-2-oxoethanesulfonate	c1ccc(cc1)[S+](c1ccccc1)c1ccccc1.OC1C2CC3CC1CC(C3)(C2)OC(=O)C(F)(F)S([O-])(=O)=O	MKWXXVNEIXBTMB-UHFFFAOYSA-M	588.68200	C30H30F2O6S2	InChI=1S/C18H15S.C12H16F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h1-15H;6-9,15H,1-5H2,(H,17,18,19)/q+1;/p-1				patent	EP1873143;	;formula	C30H30F2O6S2
chebi:80433				Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside)		O[C@@H]1[C@@H](COC(=O)\\C=C\\c2ccc(O)c(O)c2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1O	OUWGZZOPFVOIFO-SHPGVJHPSA-O	C30H27O13	595.52760	InChI=1S/C30H26O13/c31-16-5-3-15(4-6-16)29-23(12-18-20(34)10-17(32)11-22(18)41-29)42-30-28(39)27(38)26(37)24(43-30)13-40-25(36)8-2-14-1-7-19(33)21(35)9-14/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/p+1/t24-,26-,27+,28-,30-/m1/s1		chebi:71583		kegg	C16297;	;formula	C30H27O13
chebi:38328				oxazolinecarboxylic acid		oxazolinecarboxylic acids		chebi:25384		formula	
chebi:125245				(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[4-[2-[[(3S,6R,7S,8aS)-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-oxomethoxy]ethoxy]phenyl]-1',2-dioxo-3',4'-diphenyl-8'-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]carboxylic acid prop-2-enyl ester		InChI=1S/C56H54N4O11/c1-4-27-69-53(65)44-47-54(66)71-48(35-15-9-6-10-16-35)46(33-13-7-5-8-14-33)60(47)49(56(44)40-17-11-12-18-41(40)58-55(56)67)36-21-25-38(26-22-36)68-28-29-70-52(64)39-31-43-50(62)57-42(30-32(2)3)51(63)59(43)45(39)34-19-23-37(61)24-20-34/h4-26,32,39,42-49,61H,1,27-31H2,2-3H3,(H,57,62)(H,58,67)/t39-,42-,43-,44+,45-,46+,47+,48-,49-,56+/m0/s1	959.050	CC(C)C[C@H]1C(=O)N2[C@@H](C[C@@H]([C@@H]2C3=CC=C(C=C3)O)C(=O)OCCOC4=CC=C(C=C4)[C@H]5[C@]6([C@H]([C@H]7N5[C@@H]([C@@H](OC7=O)C8=CC=CC=C8)C9=CC=CC=C9)C(=O)OCC=C)C%10=CC=CC=C%10NC6=O)C(=O)N1	C56H54N4O11	RPKCAYXMKKKHRF-QNUKHDGTSA-N				lincs	LSM-36713;	;formula	C56H54N4O11
chebi:7864				oxymetholone		17beta-hydroxy-2-(hydroxymethylidene)-17-methyl-5alpha-androstan-3-one	Protanabol	oxymetholonum	2-hydroxymethylene-17alpha-methyl-17beta-hydroxy-5alpha-androstan-3-one	(5alpha,17beta)-17-hydroxy-2-(hydroxymethylidene)-17-methylandrostan-3-one	Anadrol-50	ICMWWNHDUZJFDW-IYRCEVNGSA-N	2-hydroxymethylene-17alpha-methyl-5alpha-androstan-17beta-ol-3-one	Pardroyd	Nastenon	oximetolona	C21H32O3	C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(C[C@]4(C)[C@H]3CC[C@]12C)=CO	Adroyd	Synasteron	17beta-hydroxy-2-(hydroxymethylene)-17-methyl-5alpha-androstan-3-one	oxymetholone	2-hydroxymethylene-17alpha-methyldihydrotestosterone	332.47700	Anapolon	Plenastril	17alpha-methyl-2-hydroxymethylene-17-hydroxy-5alpha-androstan-3-one	InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1	4,5alpha-dihydro-2-hydroxymethylene-17alpha-methyltestosterone		chebi:33823	chebi:47788	chebi:51689	chebi:26878		wikipedia	Oxymetholone;	;kegg	C07393	D00490;	;formula	C21H32O3;	;cas	434-07-1;	;patent	DE1070632;	;pmid	1125426	11071398	11440282	21860526;	;reaxys	2623806
chebi:7806				Ovatifolin		InChI=1S/C17H22O5/c1-10-5-4-6-13(9-21-12(3)18)8-14(19)16-11(2)17(20)22-15(16)7-10/h6-7,14-16,19H,2,4-5,8-9H2,1,3H3/b10-7+,13-6-/t14-,15-,16-/m1/s1	XFJQSSRNKXJHCG-KZTFHYRBSA-N	Ovatifolin	CC(=O)OC\\C1=C/CC\\C(C)=C\\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C1	C17H22O5	306.354		chebi:73011		cas	50886-56-1;	;kegg	C09522;	;knapsack	C00003343;	;formula	C17H22O5
chebi:77350				neopikromycin(1+)		InChI=1S/C28H47NO8/c1-14-10-11-22(31)15(2)12-16(3)25(37-28-24(33)21(29(8)9)13-17(4)35-28)18(5)23(32)19(6)27(34)36-26(14)20(7)30/h10-11,14-21,24-26,28,30,33H,12-13H2,1-9H3/p+1/b11-10+/t14-,15-,16+,17-,18+,19-,20-,21+,24-,25+,26+,28+/m1/s1	SXXXXTQMWPXIES-VJNSTPMQSA-O	C28H48NO8	neopikromycin	C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@H]1C	(3R,5R,6S,7S,9R,11E,13R,14S)-14-[(1R)-1-hydroxyethyl]-3,5,7,9,13-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranoside	526.68210				metacyc	CPD-15997;	;formula	C28H48NO8;	;pmid	16724858
chebi:82407				1,2-Bis(chloromethoxy)ethane		IDFLGSYEBJNWMK-UHFFFAOYSA-N	159.01100	C4H8Cl2O2	InChI=1S/C4H8Cl2O2/c5-3-7-1-2-8-4-6/h1-4H2	ClCOCCOCCl		chebi:25698		cas	13483-18-6;	;kegg	C19348;	;formula	C4H8Cl2O2
chebi:8676				pyrimidine 2'-deoxyriboside 5'-phosphate		InChI=1S/C9H13N2O6P/c12-7-4-9(11-3-1-2-10-6-11)17-8(7)5-16-18(13,14)15/h1-3,6-9,12H,4-5H2,(H-,13,14,15)/p+1/t7-,8+,9+/m0/s1	277.191	O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)[n+]1cccnc1	C9H15N2O6P	QDAORZZEZZMZPB-DJLDLDEBSA-O	Pyrimidine 5'-deoxynucleotide		chebi:36995		kegg	C08249;	;formula	C9H15N2O6P
chebi:107228				5-bromo-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-2-benzofurancarboxylic acid ethyl ester		CCOC(=O)C1=C(C2=C(O1)C=CC(=C2)Br)CSC3=NN=C(S3)C	InChI=1S/C15H13BrN2O3S2/c1-3-20-14(19)13-11(7-22-15-18-17-8(2)23-15)10-6-9(16)4-5-12(10)21-13/h4-6H,3,7H2,1-2H3	413.312	QOFUSEJVOGYLJR-UHFFFAOYSA-N	C15H13BrN2O3S2				lincs	LSM-18582;	;formula	C15H13BrN2O3S2
chebi:19549				2-deoxy-20-hydroxyecdysone 22-phosphate		ZZFVYSIMDVDSAY-GLPVALQZSA-N	C27H45O9P	2-Deoxy-20-hydroxyecdysone-22-phosphate	544.61456	InChI=1S/C27H45O9P/c1-23(2,30)10-9-22(36-37(33,34)35)26(5,31)21-8-13-27(32)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-32H,6-14H2,1-5H3,(H2,33,34,35)/t16-,17-,19-,21-,22+,24+,25+,26+,27+/m0/s1	(22R)-3beta,14,20,25-tetrahydroxy-6-oxo-5beta-cholest-7-en-22-yl dihydrogen phosphate	2-Dhe-22-P	[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)CC[C@]21C)[C@@](C)(O)[C@@H](CCC(C)(C)O)OP(O)(O)=O		chebi:23893		formula	C27H45O9P
chebi:51383				hydridocarbon(3.)		hydridocarbon(3.) (quartet)	CH	carbyne	hydridocarbon(3.)	InChI=1S/CH/h1H	13.01864	methanetriyl	[CH]	VRLIPUYDFBXWCH-UHFFFAOYSA-N	methylidyne	CH(3.)		chebi:51382		beilstein	7801830;	;gmelin	24689;	;formula	CH
chebi:16964		chebi:43267	chebi:2079	chebi:20591	chebi:12139		5-hydroxymethyluracil		C5H6N2O3	5-Hydroxymethyluracil	5-hydroxymethyluracil	5-(hydroxymethyl)-2,4(1H,3H)-pyrimidinedione	5-HYDROXYMETHYL URACIL	5-(hydroxymethyl)uracil	OCc1c[nH]c(=O)[nH]c1=O	JDBGXEHEIRGOBU-UHFFFAOYSA-N	InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)	142.11282	5-(hydroxymethyl)pyrimidine-2,4(1H,3H)-dione		chebi:15734		cas	4433-40-3;	;pdbechem	HMU;	;kegg	C03088;	;hmdb	HMDB00469;	;formula	C5H6N2O3;	;beilstein	125482;	;reaxys	125482;	;pmid	15649624	3904829	9639392	1807452	9671541	11275423	12361800;	;metacyc	CPD-254
chebi:68763				cytoglobosin E		C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1CO)\\C=C\\C[C@H](C)\\C=C(C)\\C(=O)C(=O)CCC2=O	(3S,3aR,4S,6aS,7E,10S,11E,17aS)-5-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-3,3a,4,6a,9,10,15,16-octahydro-1H-cyclotrideca[d]isoindole-1,13,14,17(2H)-tetrone	InChI=1S/C32H36N2O5/c1-18-7-6-8-23-14-22(17-35)20(3)29-26(15-21-16-33-25-10-5-4-9-24(21)25)34-31(39)32(23,29)28(37)12-11-27(36)30(38)19(2)13-18/h4-6,8-10,13-14,16,18,20,23,26,29,33,35H,7,11-12,15,17H2,1-3H3,(H,34,39)/b8-6+,19-13+/t18-,20+,23-,26-,29-,32+/m0/s1	HBNDUJJOOQPFON-VTIMCAMGSA-N	C32H36N2O5	528.63860				chemspider	24679594;	;pmid	20225834;	;formula	C32H36N2O5;	;reaxys	20548374
chebi:18165		chebi:14472	chebi:43447	chebi:6036		isopenicillin N		359.39916	C14H21N3O6S	InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9-,11+/m0/s1	(2S,5R,6R)-6-[(5S)-5-amino-5-carboxypentanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	MIFYHUACUWQUKT-GTQWGBSQSA-N	6beta-[(5S)-5-amino-5-carboxypentanamido]-2,2-dimethylpenam-3alpha-carboxylic acid	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H](N)C(O)=O)C(O)=O	ISOPENICILLIN N	Isopenicillin N		chebi:17334		pdbechem	IP1;	;kegg	C05557;	;formula	C14H21N3O6S;	;beilstein	5311821;	;drugbank	DB03550;	;knapsack	C00000778
chebi:73389				O-ureido-L-serine zwitterion		InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1	NC(=O)NOC[C@H]([NH3+])C([O-])=O	ZFLDWYJOQSXISF-REOHCLBHSA-N	(2S)-2-azaniumyl-3-[(carbamoylamino)oxy]propanoate	(2S)-2-ammonio-3-[(carbamoylamino)oxy]propanoate	163.13200	C4H9N3O4	O-ureido-L-serine		chebi:59869		pmid	20086163	23529730;	;formula	C4H9N3O4
chebi:110120				LSM-21547		InChI=1S/C25H32N4O4/c1-5-8-19-11-21-24(27-13-19)33-22(17(2)14-29(25(21)32)18(3)16-30)15-28(4)23(31)12-20-9-6-7-10-26-20/h5-11,13,17-18,22,30H,12,14-16H2,1-4H3/t17-,18-,22+/m1/s1	452.547	C25H32N4O4	QZTHWNUUUJWOTB-HMFYCAOWSA-N	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)CC3=CC=CC=N3)C)[C@H](C)CO		chebi:35618		lincs	LSM-21547;	;formula	C25H32N4O4
chebi:11222				1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridinium		1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridinium	InChI=1S/C11H13N4/c1-9-13-7-10(11(12)14-9)8-15-5-3-2-4-6-15/h2-7H,8H2,1H3,(H2,12,13,14)/q+1	201.24788	SPQICHFDXHERAC-UHFFFAOYSA-N	Heteropyrithiamine	Cc1ncc(C[n+]2ccccc2)c(N)n1	heteropyrithiamine	C11H13N4				kegg	C02691;	;formula	C11H13N4
chebi:35550				1H-1,2,4-triazole		69.06544	1H-1,2,4-triazole	InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)	s-Triazole	NSPMIYGKQJPBQR-UHFFFAOYSA-N	c1nc[nH]n1	C2H3N3		chebi:35560		beilstein	104767;	;cas	288-88-0;	;gmelin	122679;	;formula	C2H3N3
chebi:89066				PC(20:5(5Z,8Z,11Z,14Z,17Z)/P-18:0)		IWGDDCKYIXMJOA-RJFYQFCBSA-N	GPCho(20:5w3/18:0)	Phosphatidylcholine(20:5w3/18:0)	C(C(COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)O/C=C\\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(38:5)	792.121	InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,31,33,38,41,45H,6-7,9,11-13,15,17-19,21,23-24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,33-31-,41-38-	Lecithin	Phosphatidylcholine(20:5/18:0)	[2-({3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	GPCho(38:5)	PC(38:5)	Phosphatidylcholine(20:5n3/18:0)	C46H82NO7P	GPCho(20:5n3/18:0)	PC(20:5w3/18:0)	1-Eicosapentaenoyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphocholine	GPCho(20:5/18:0)	PC aa C38:5	PC(20:5n3/18:0)	PC(20:5/18:0)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08522;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO7P;	;pmid	24023812
chebi:23935				epsilon-N-(indol-3-ylacetyl)-L-lysine		epsilon-N-(indole-3-acteyl)-L-lysine		chebi:64632		formula	
chebi:111899				N-[(4R,7R,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-(dimethylamino)acetamide		474.594	InChI=1S/C25H38N4O5/c1-16-12-29(24(31)18-7-8-18)17(2)15-34-21-10-9-19(26-23(30)14-27(3)4)11-20(21)25(32)28(5)13-22(16)33-6/h9-11,16-18,22H,7-8,12-15H2,1-6H3,(H,26,30)/t16-,17-,22-/m1/s1	FWVBYTIYRLKGMC-DRSNIGMVSA-N	C25H38N4O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CN(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CC3		chebi:24995		lincs	LSM-23312;	;formula	C25H38N4O5
chebi:123689				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	581.663	PCVHUBWUVWXETH-IABYTQIASA-N	InChI=1S/C33H35N5O5/c1-21-18-38(22(2)20-39)32(41)27-17-25(35-31(40)24-13-15-34-16-14-24)11-12-29(27)43-30(21)19-37(3)33(42)36-28-10-6-8-23-7-4-5-9-26(23)28/h4-17,21-22,30,39H,18-20H2,1-3H3,(H,35,40)(H,36,42)/t21-,22+,30+/m0/s1	C33H35N5O5				lincs	LSM-35131;	;formula	C33H35N5O5
chebi:64295				N-[(10-methyl-9,10-dihydroacridin-9-yl)carbonyl]-beta-alanine		C18H18N2O3	CN1c2ccccc2C(C(=O)NCCC(O)=O)c2ccccc12	N-[(10-methyl-9,10-dihydroacridin-9-yl)carbonyl]-beta-alanine	DGWZJMOFKVMECV-UHFFFAOYSA-N	InChI=1S/C18H18N2O3/c1-20-14-8-4-2-6-12(14)17(13-7-3-5-9-15(13)20)18(23)19-11-10-16(21)22/h2-9,17H,10-11H2,1H3,(H,19,23)(H,21,22)	310.34710				pmid	12093912;	;formula	C18H18N2O3
chebi:124255				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		C32H44N4O7	InChI=1S/C32H44N4O7/c1-22-17-36(23(2)20-37)32(39)16-25-15-26(33-31(38)8-9-35-10-12-40-13-11-35)5-7-27(25)43-30(22)19-34(3)18-24-4-6-28-29(14-24)42-21-41-28/h4-7,14-15,22-23,30,37H,8-13,16-21H2,1-3H3,(H,33,38)/t22-,23+,30-/m1/s1	NYPOLWMMHTZHKU-DUELTEGESA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	596.716				lincs	LSM-35697;	;formula	C32H44N4O7
chebi:114455				2-methyl-4-spiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]thione		InChI=1S/C18H20N2S/c1-12-19-16-14-8-4-3-7-13(14)11-18(9-5-2-6-10-18)15(16)17(21)20-12/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,19,20,21)	296.432	CC1=NC(=S)C2=C(N1)C3=CC=CC=C3CC24CCCCC4	C18H20N2S	GFVQCHYKKITWKQ-UHFFFAOYSA-N				lincs	LSM-25916;	;formula	C18H20N2S
chebi:97464				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		InChI=1S/C29H26F5N3O5/c30-17-3-7-23(31)15(9-17)13-35-26(39)12-20-11-22-21-10-19(6-8-24(21)42-27(22)25(14-38)41-20)37-28(40)36-18-4-1-16(2-5-18)29(32,33)34/h1-10,20,22,25,27,38H,11-14H2,(H,35,39)(H2,36,37,40)/t20-,22+,25+,27-/m0/s1	C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=C(C=CC(=C5)F)F	591.527	ZUHKGHKDCFDVCR-JBGAWVPVSA-N	C29H26F5N3O5				lincs	LSM-8843;	;formula	C29H26F5N3O5
chebi:76550				(2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA		C47H76N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,11Z,14Z,17Z,20Z)-hexacosa-2,11,14,17,20-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-coenzyme A	1136.12900	InChI=1S/C47H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h8-9,11-12,14-15,17-18,26-27,34-36,40-42,46,57-58H,4-7,10,13,16,19-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b9-8-,12-11-,15-14-,18-17-,27-26+/t36-,40-,41-,42+,46-/m1/s1	KUHKGOMDGCAMJH-WJKIVSLESA-N		chebi:61910	chebi:51006		formula	C47H76N7O17P3S
chebi:76348				(S)-3-hydroxydecanedioyl-CoA(5-)		HYEKPXJYCGYZEG-BBJTXHABSA-I	InChI=1S/C31H52N7O20P3S/c1-31(2,26(45)29(46)34-10-9-20(40)33-11-12-62-22(43)13-18(39)7-5-3-4-6-8-21(41)42)15-55-61(52,53)58-60(50,51)54-14-19-25(57-59(47,48)49)24(44)30(56-19)38-17-37-23-27(32)35-16-36-28(23)38/h16-19,24-26,30,39,44-45H,3-15H2,1-2H3,(H,33,40)(H,34,46)(H,41,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,47,48,49)/p-5/t18-,19+,24+,25+,26-,30+/m0/s1	(3S)-hydroxydecanedioyl-CoA	(S)-3-OH-decanedioyl-CoA(5-)	962.72600	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCC([O-])=O	(3S)-3-hydroxydecanedioyl-CoA(5-)	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-9-carboxylato-3-hydroxynonanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	C31H47N7O20P3S				formula	C31H47N7O20P3S
chebi:98245				N-[3-(dimethylamino)propyl]-2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide		427.560	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCCCN(C)C	InChI=1S/C20H33N3O5S/c1-15-5-8-17(9-6-15)29(26,27)22-18-10-7-16(28-19(18)14-24)13-20(25)21-11-4-12-23(2)3/h5-6,8-9,16,18-19,22,24H,4,7,10-14H2,1-3H3,(H,21,25)/t16-,18+,19+/m1/s1	C20H33N3O5S	ZAZOOTZCNDNOOW-NEWSRXKRSA-N				lincs	LSM-9624;	;formula	C20H33N3O5S
chebi:124923				1-[1-(1-ethylsulfonyl-4-piperidinyl)ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-indolecarboxamide		CCS(=O)(=O)N1CCC(CC1)C(C)N2C(=C(C3=CC=CC=C32)C(=O)NCC4=C(C=C(NC4=O)C)OC)C	LHGUZCKPFXXVPV-UHFFFAOYSA-N	C27H36N4O5S	InChI=1S/C27H36N4O5S/c1-6-37(34,35)30-13-11-20(12-14-30)18(3)31-19(4)25(21-9-7-8-10-23(21)31)27(33)28-16-22-24(36-5)15-17(2)29-26(22)32/h7-10,15,18,20H,6,11-14,16H2,1-5H3,(H,28,33)(H,29,32)	528.666		chebi:46921		lincs	LSM-36367;	;formula	C27H36N4O5S
chebi:127957				LSM-39513		InChI=1S/C24H37N3O2/c1-4-7-18-10-12-20(13-11-18)23-21(14-25-24(29)26-17(2)3)27(22(23)16-28)15-19-8-5-6-9-19/h4,7,10-13,17,19,21-23,28H,5-6,8-9,14-16H2,1-3H3,(H2,25,26,29)/t21-,22-,23-/m1/s1	CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2CO)CC3CCCC3)CNC(=O)NC(C)C	C24H37N3O2	399.570	YXKXIPILDABBBC-DNVJHFABSA-N				lincs	LSM-39513;	;formula	C24H37N3O2
chebi:105602				4-[3-[[4-(4-fluorophenyl)-1-piperazinyl]-oxomethyl]-2H-isoxazol-5-ylidene]-1-cyclohexa-2,5-dienone		367.374	InChI=1S/C20H18FN3O3/c21-15-3-5-16(6-4-15)23-9-11-24(12-10-23)20(26)18-13-19(27-22-18)14-1-7-17(25)8-2-14/h1-8,13,22H,9-12H2	C20H18FN3O3	C1CN(CCN1C2=CC=C(C=C2)F)C(=O)C3=CC(=C4C=CC(=O)C=C4)ON3	YEFRPFJGLJOWAJ-UHFFFAOYSA-N				lincs	LSM-16965;	;formula	C20H18FN3O3
chebi:83013				(6S)-6-methyloctyl sulfate		CC[C@H](C)CCCCCOS([O-])(=O)=O	GAKXDBIEPWUONH-VIFPVBQESA-M	C9H19O4S	223.31000	InChI=1S/C9H20O4S/c1-3-9(2)7-5-4-6-8-13-14(10,11)12/h9H,3-8H2,1-2H3,(H,10,11,12)/p-1/t9-/m0/s1		chebi:26819		formula	C9H19O4S
chebi:51330				esoxybutynin chloride		InChI=1S/C22H31NO3.ClH/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1H/t22-;/m0./s1	393.94712	4-(diethylamino)but-2-yn-1-yl (2S)-cyclohexyl(hydroxy)phenylacetate hydrochloride	[H+].[Cl-].CCN(CC)CC#CCOC(=O)[C@@](O)(C1CCCCC1)c1ccccc1	C22H31NO3.HCl	SWIJYDAEGSIQPZ-FTBISJDPSA-N	C22H32ClNO3				cas	230949-16-3;	;drugbank	DB01062;	;kegg	D04057;	;formula	C22H31NO3.HCl	C22H32ClNO3
chebi:35366		chebi:24024	chebi:4984	chebi:13633		fatty acid		OC([*])=O	acidos grasos	Fettsaeuren	acides gras	Fettsaeure	fatty acids	CHO2R	acido graso	acide gras	45.01740	Fatty acid		chebi:25384		wikipedia	Fatty_acid;	;kegg	C00162;	;pmid	14300208	14287444	14328676;	;formula	CHO2R
chebi:87621				beta-D-GlcpNAc-(1->4)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-[alpha-Neup5Ac-(2->3)-beta-DGalp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		C92H151N7O67	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	PISZVBGSNLCQDA-JYFMAXRYSA-N	InChI=1S/C92H151N7O67/c1-22(111)93-43-29(118)8-91(89(140)141,163-72(43)50(122)31(120)10-100)165-74-55(127)36(15-105)147-84(64(74)136)156-68-40(19-109)152-82(48(60(68)132)98-27(6)116)161-77-62(134)53(125)34(13-103)149-87(77)144-21-42-71(159-80-46(96-25(4)114)57(129)52(124)33(12-102)146-80)76(66(138)86(154-42)158-70-39(18-108)151-81(47(59(70)131)97-26(5)115)155-67-38(17-107)145-79(139)45(58(67)130)95-24(3)113)160-88-78(63(135)54(126)35(14-104)150-88)162-83-49(99-28(7)117)61(133)69(41(20-110)153-83)157-85-65(137)75(56(128)37(16-106)148-85)166-92(90(142)143)9-30(119)44(94-23(2)112)73(164-92)51(123)32(121)11-101/h29-88,100-110,118-139H,8-21H2,1-7H3,(H,93,111)(H,94,112)(H,95,113)(H,96,114)(H,97,115)(H,98,116)(H,99,117)(H,140,141)(H,142,143)/t29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55-,56-,57+,58+,59+,60+,61+,62-,63-,64+,65+,66-,67+,68+,69+,70+,71+,72+,73+,74-,75-,76+,77-,78-,79+,80-,81-,82-,83-,84-,85-,86-,87-,88+,91-,92-/m0/s1	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	beta-D-GlcNAc-(1->4)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-[alpha-Neu5Ac-(2->3)-beta-DGal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	2427.19000	Neu5Aca2-3Galb1-4GlcNAcb1-2Mana1-6(GlcNAcb1-4)(Neu5Aca2-3Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb				pmid	25568069;	;formula	C92H151N7O67
chebi:130567				N-ethyl-N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]methanesulfonamide		C17H26N2O5S	JMXAVHBHXJKRLD-YQQAZPJKSA-N	370.465	InChI=1S/C17H26N2O5S/c1-4-18(25(3,22)23)10-14-17(13-8-6-5-7-9-13)15(11-20)19(14)16(21)12-24-2/h5-9,14-15,17,20H,4,10-12H2,1-3H3/t14-,15-,17+/m0/s1	CCN(C[C@H]1[C@H]([C@@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C				lincs	LSM-42116;	;formula	C17H26N2O5S
chebi:124193				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		C32H37N7O4	InChI=1S/C32H37N7O4/c1-22-16-39(23(2)20-40)32(42)28-15-27(34-31(41)19-38-21-33-35-36-38)13-14-29(28)43-30(22)18-37(3)17-24-9-11-26(12-10-24)25-7-5-4-6-8-25/h4-15,21-23,30,40H,16-20H2,1-3H3,(H,34,41)/t22-,23-,30+/m1/s1	583.682	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO	CRZXXDMUCPCWOP-JWUQWVJQSA-N				lincs	LSM-35635;	;formula	C32H37N7O4
chebi:77395				2,3-distearoyl-sn-glycerol		CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCCCC	(R)-1-(Hydroxymethyl)ethane-1,2-diyl distearate	(2R)-3-hydroxypropane-1,2-diyl dioctadecanoate	DG 0:0/18:0/18:0	UHUSDOQQWJGJQS-DIPNUNPCSA-N	(R)-1,2-Distearin	2,3-distearin	C39H76O5	2,3-dioctadecanoyl-sn-glycerol	625.01770	InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m1/s1		chebi:75524		cas	1429-59-0;	;reaxys	2342107;	;formula	C39H76O5
chebi:82951				alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(1-)		CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]2CO)[C@@H]1O	C41H66N3O32R2	SPG (NeuGc)(1-)	alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	N-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)		chebi:79346		pmid	3192544	7980468;	;formula	C41H66N3O32R2
chebi:94229				4-[[[4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-oxomethyl]amino]-1-piperidinecarboxylic acid ethyl ester		457.563	C24H28FN3O3S	CCOC(=O)N1CCC(CC1)NC(=O)C2=CC3=C(C=C2)SCCN3CC4=CC=C(C=C4)F	InChI=1S/C24H28FN3O3S/c1-2-31-24(30)27-11-9-20(10-12-27)26-23(29)18-5-8-22-21(15-18)28(13-14-32-22)16-17-3-6-19(25)7-4-17/h3-8,15,20H,2,9-14,16H2,1H3,(H,26,29)	BWDIIPBAILAAOX-UHFFFAOYSA-N				lincs	LSM-4852;	;formula	C24H28FN3O3S
chebi:105101				N-butyl-4-phenoxy-1-butanamine		InChI=1S/C14H23NO/c1-2-3-11-15-12-7-8-13-16-14-9-5-4-6-10-14/h4-6,9-10,15H,2-3,7-8,11-13H2,1H3	C14H23NO	MYQAURDYZDFDDI-UHFFFAOYSA-N	CCCCNCCCCOC1=CC=CC=C1	221.339		chebi:35618		lincs	LSM-16464;	;formula	C14H23NO
chebi:9216				spectinomycin dihydrochloride		C14H26Cl2N2O7	InChI=1S/C14H24N2O7.2ClH/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;;/h5,7-13,15-16,18-20H,4H2,1-3H3;2*1H/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;/m1../s1	(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-N,N',2-trimethyl-4-oxodecahydro-2H-pyrano[2,3-b][1,4]benzodioxine-6,8-diaminium dichloride	(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one dihydrochloride	FOGDPGQSHLLYIK-XYQGXRRISA-N	Cl.Cl.CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O	Spectinomycin HCl	405.27100	Spectinomycin dihydrochloride	Spectinomycin hydrochloride	Spectinomycin hydrochloride anhydrous				wikipedia	Spectinomycin;	;kegg	C11619;	;formula	C14H26Cl2N2O7;	;patent	US4203903;	;cas	21736-83-4;	;drugbank	DB00919;	;pmid	4235809	124184	4263096	4263693	21710577	4270858	2977438;	;reaxys	10503301
chebi:97340				LSM-8719		InChI=1S/C26H26N4O5/c31-14-18-20-13-29-19(4-1-5-23(29)32)25(30(20)12-17-3-2-8-27-10-17)24(18)26(33)28-11-16-6-7-21-22(9-16)35-15-34-21/h1-10,18,20,24-25,31H,11-15H2,(H,28,33)/t18-,20-,24+,25+/m0/s1	NQAPPCYATWXMBW-GCAWGGIMSA-N	C26H26N4O5	474.509	C1[C@H]2[C@@H]([C@H]([C@H](N2CC3=CN=CC=C3)C4=CC=CC(=O)N41)C(=O)NCC5=CC6=C(C=C5)OCO6)CO				lincs	LSM-8719;	;formula	C26H26N4O5
chebi:128020				(3aS,4S,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		382.296	InChI=1S/C17H24BrN3O2/c1-10(2)19-17(23)21-7-6-12-15(9-22)20(3)14-5-4-11(18)8-13(14)16(12)21/h4-5,8,10,12,15-16,22H,6-7,9H2,1-3H3,(H,19,23)/t12-,15-,16-/m1/s1	ROLSNKBZZJBICT-DAXOMENPSA-N	CC(C)NC(=O)N1CC[C@H]2[C@@H]1C3=C(C=CC(=C3)Br)N([C@@H]2CO)C	C17H24BrN3O2				lincs	LSM-39576;	;formula	C17H24BrN3O2
chebi:126000				LSM-37567		CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F	C25H30FN3O2	423.524	InChI=1S/C25H30FN3O2/c1-2-5-18-6-8-19(9-7-18)24-22-16-28(14-3-4-15-29(22)23(24)17-30)25(31)27-21-12-10-20(26)11-13-21/h2,5-13,22-24,30H,3-4,14-17H2,1H3,(H,27,31)/t22-,23+,24-/m1/s1	XNACUZIZQDXWGE-TZRRMPRUSA-N				lincs	LSM-37567;	;formula	C25H30FN3O2
chebi:67497				gordonoside I		C57H90O24	1159.31010	BHKKNGSHLSYLPN-KOYGLFPPSA-N	InChI=1S/C57H90O24/c1-10-24(2)47(72)76-34-19-52(3,4)17-26-25-11-12-31-54(7)15-14-33(53(5,6)30(54)13-16-55(31,8)56(25,9)18-32(62)57(26,34)23-59)77-51-45(81-49-40(68)38(66)37(65)29(20-58)75-49)42(41(69)43(79-51)46(70)71)78-50-44(36(64)28(61)22-74-50)80-48-39(67)35(63)27(60)21-73-48/h10-11,26-45,48-51,58-69H,12-23H2,1-9H3,(H,70,71)/b24-10-/t26-,27+,28-,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,48-,49-,50-,51+,54-,55+,56+,57-/m0/s1	(3beta,16alpha,22alpha)-16,28-dihydroxy-22-{[(2Z)-2-methylbut-2-enoyl]oxy}olean-12-en-3-yl beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->3)]-beta-D-glucopyranosiduronic acid	C\\C=C(\\C)C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]12CO	3-O-beta-D-xylopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->2)]-beta-D-glucuronopyranosyl-22alpha-angeloyloxyolean-12-ene-16alpha,28-diol		chebi:15341		reaxys	21534294;	;formula	C57H90O24;	;pmid	21473609
chebi:89400				stigmastanol		(3beta,5alpha,20S)-stigmastan-3-ol	fucostanol	416.724	C29H52O	InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1	dihydrositosterin	5,6-dihydro-beta-sitosterol	[C@@]12(CC[C@@H](C[C@@]1(CC[C@@]3([C@@]2(CC[C@]4([C@]3(CC[C@@]4([C@@](CC[C@H](C(C)C)CC)(C)[H])[H])[H])C)[H])[H])[H])O)C	(5alpha)-stigmastan-3beta-ol	24alpha-ethylcholestanol	LGJMUZUPVCAVPU-HRJGVYIJSA-N	(3beta,5alpha)-stigmastan-3-ol	sitostanol				wikipedia	Stigmastanol;	;kegg	C19644;	;hmdb	HMDB00494;	;formula	C29H52O;	;lipid_maps_instance	LMST01040128;	;cas	83-45-4;	;pmid	16331855	16487675	11060358	10539742	10517218	1730022;	;knapsack	C00032163;	;metacyc	CPD-8481
chebi:48526				hydratropic acid		InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)	alpha-methylbenzeneacetic acid	C9H10O2	(+-)-Hydratropasaeure	YPGCWEMNNLXISK-UHFFFAOYSA-N	2-phenylpropanoic acid	Hydratropasaeure	150.17450	CC(C(O)=O)c1ccccc1	alpha-phenylpropionic acid	2-phenylpropionic acid	(+-)-hydratropic acid	alpha-methylphenylacetic acid		chebi:16333		cas	492-37-5;	;hmdb	HMDB11743;	;formula	C9H10O2;	;gmelin	506182;	;beilstein	1863558;	;pmid	2865113	412331	939327	11159807;	;reaxys	1863558
chebi:121059				5-bromo-N-(2-fluorophenyl)-6-oxo-3-pyrancarboxamide		C1=CC=C(C(=C1)NC(=O)C2=COC(=O)C(=C2)Br)F	InChI=1S/C12H7BrFNO3/c13-8-5-7(6-18-12(8)17)11(16)15-10-4-2-1-3-9(10)14/h1-6H,(H,15,16)	C12H7BrFNO3	JVUIIZYAJVJVIZ-UHFFFAOYSA-N	312.091				lincs	LSM-32502;	;formula	C12H7BrFNO3
chebi:38758				isocoumarins				chebi:18946		formula	
chebi:101083				2-[(3S,6aS,8R,10aS)-1-(3-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(1-piperidinyl)ethanone		C1CCN(CC1)C(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3S(=O)(=O)C4=CC(=CC=C4)Cl)O	487.011	WUWHFUUUQPRUMO-IZZBFERCSA-N	InChI=1S/C22H31ClN2O6S/c23-16-5-4-6-19(11-16)32(28,29)25-13-17(26)14-30-15-21-20(25)8-7-18(31-21)12-22(27)24-9-2-1-3-10-24/h4-6,11,17-18,20-21,26H,1-3,7-10,12-15H2/t17-,18+,20-,21+/m0/s1	C22H31ClN2O6S		chebi:35358		lincs	LSM-12455;	;formula	C22H31ClN2O6S
chebi:133113				5alpha-androstane-3beta,17alpha-diol disulfate(2-)		5alpha-androstane-3beta,17alpha-diyl disulfate	JHFAETDERBWUOO-MFXFBURESA-L	450.570	InChI=1S/C19H32O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h12-17H,3-11H2,1-2H3,(H,20,21,22)(H,23,24,25)/p-2/t12-,13-,14-,15-,16-,17+,18-,19-/m0/s1	C19H30O8S2	(3beta,5alpha,17alpha)-androstane-3,17-diyl disulfate	C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@@H](CC[C@@]24[H])OS([O-])(=O)=O)C)[H])[H]		chebi:133111		formula	C19H30O8S2
chebi:128619				(1S,2aS,8bS)-4-benzoyl-N-(2-chlorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		C1[C@@H]2[C@@H]([C@H](N2C(=O)NC3=CC=CC=C3Cl)CO)C4=CC=CC=C4N1C(=O)C5=CC=CC=C5	447.914	InChI=1S/C25H22ClN3O3/c26-18-11-5-6-12-19(18)27-25(32)29-21-14-28(24(31)16-8-2-1-3-9-16)20-13-7-4-10-17(20)23(21)22(29)15-30/h1-13,21-23,30H,14-15H2,(H,27,32)/t21-,22-,23+/m1/s1	SIBKUGQEZAGQEJ-ZLNRFVROSA-N	C25H22ClN3O3				lincs	LSM-40173;	;formula	C25H22ClN3O3
chebi:63007				1-O-(4-deoxy-alpha-D-xylo-hexopyranosyl)-N-hexacosanoylphytosphingosine		1-O-(4-deoxy-alpha-D-galactopyranosyl)-N-hexacosanoylphytosphingosine	C50H99NO8	842.32300	BIBFJMFCDKWUPL-WWPILBPHSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)C[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	N-{(2S,3S,4R)-1-[(4-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-3,4-dihydroxyoctadecan-2-yl}hexacosanamide	InChI=1S/C50H99NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(55)51-44(42-58-50-49(57)46(54)40-43(41-52)59-50)48(56)45(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-46,48-50,52-54,56-57H,3-42H2,1-2H3,(H,51,55)/t43-,44-,45+,46-,48-,49+,50-/m0/s1	4'-deoxy-alpha-GalCer	4-deoxy-Galalpha-Cer(t18:0/26:0)		chebi:59389		pmid	21376639;	;formula	C50H99NO8
chebi:9774				tubocurarine		Tubocurarine	Tubocurarin	[H][C@]12Cc3ccc(Oc4c(O)c(OC)cc5CC[N+](C)(C)[C@]([H])(Cc6ccc(O)c(Oc7cc1c(CCN2C)cc7OC)c6)c45)cc3	(+)-tubocurarine	609.73132	d-tubocurarine	7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraranium	JFJZZMVDLULRGK-URLMMPGGSA-O	InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1	C37H41N2O6	7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraran-2'-ium				wikipedia	Tubocurarine_chloride;	;beilstein	3898737;	;pdbechem	TC9;	;kegg	C07547;	;formula	C37H41N2O6;	;cas	57-95-4;	;drugbank	DB01199;	;lincs	LSM-4245;	;reaxys	3898737;	;knapsack	C00001927;	;pmid	6196640	7911306	8166227	2215478
chebi:103845				1-phenyl-2-(1-quinolin-1-iumyl)ethanone		SZWQQHOTONBGOP-UHFFFAOYSA-N	248.300	C17H14NO	InChI=1S/C17H14NO/c19-17(15-8-2-1-3-9-15)13-18-12-6-10-14-7-4-5-11-16(14)18/h1-12H,13H2/q+1	C1=CC=C(C=C1)C(=O)C[N+]2=CC=CC3=CC=CC=C32		chebi:76224		lincs	LSM-15195;	;formula	C17H14NO
chebi:90459				1-hexadecanoyl-2-heptadecanoyl-sn-glycero-3-phosphocholine		CNHYMCCAIZQMPA-LDLOPFEMSA-N	(2R)-2-(heptadecanoyloxy)-3-(hexadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	1-palmitoyl-2-margaroyl-sn-glycero-3-phosphocholine	phosphatidylcholine 16:0/17:0	PC 16:0/17:0	748.067	P(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)(OCC[N+](C)(C)C)[O-]	InChI=1S/C41H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3/t39-/m1/s1	PC(16:0/17:0)	C41H82NO8P		chebi:57643		formula	C41H82NO8P;	;lipid_maps_instance	LMGP01010569
chebi:100085				LSM-11464		HSJIFMVKIOATEF-UMQWNRPGSA-N	InChI=1S/C31H34F3N3O4/c1-20-16-37(21(2)18-38)29(39)27-14-7-6-13-26(27)25-12-5-4-9-22(25)19-41-28(20)17-36(3)30(40)35-24-11-8-10-23(15-24)31(32,33)34/h4-15,20-21,28,38H,16-19H2,1-3H3,(H,35,40)/t20-,21-,28-/m1/s1	569.616	C31H34F3N3O4	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=CC(=C4)C(F)(F)F)[C@H](C)CO				lincs	LSM-11464;	;formula	C31H34F3N3O4
chebi:38685		chebi:11158	chebi:23934		1,2-epoxypropane		epoxypropane	1,2-Propylene oxide	Propylene oxide	InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3	[H]C1(C)CO1	propylene oxide	methyloxirane	2-methyloxirane	2,3-epoxypropane	58.07914	C3H6O	methyloxacyclopropane	GOOHAUXETOMSMM-UHFFFAOYSA-N	1,2-propylene oxide	1,2-epoxypropane		chebi:32955		wikipedia	Propylene_oxide;	;beilstein	79763;	;kegg	C15508;	;hmdb	HMDB31558;	;gmelin	81761;	;formula	C3H6O	58.07914;	;cas	75-56-9;	;reaxys	79763;	;pmid	24699862	23803541;	;metacyc	12-EPOXYPROPANE
chebi:89697				PC(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))		GPCho(18:1w7/20:4w6)	PC(18:1/20:4)	Phosphatidylcholine(18:1n7/20:4n6)	Phosphatidylcholine(18:1w7/20:4w6)	Phosphatidylcholine(38:5)	BHFJAGXKWFRMSK-ZUSAGPHLSA-N	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,25,27,31,33,44H,6-13,15,18,21,23-24,26,28-30,32,34-43H2,1-5H3/b16-14-,19-17-,22-20-,27-25-,33-31-/t44-/m1/s1	GPCho(18:1n7/20:4n6)	Lecithin	808.121	C46H82NO8P	GPCho(38:5)	PC(38:5)	PC(18:1n7/20:4n6)	GPCho(18:1/20:4)	PC(18:1w7/20:4w6)	(2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	1-Vaccenoyl-2-arachidonoyl-sn-glycero-3-phosphocholine	PC aa C38:5	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:1/20:4)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08081;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO8P;	;pmid	24023812
chebi:47837				calcitriol 26,23-lactone		(1S,3R,5Z,7E)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trieno-26,23-lactone	InChI=1S/C27H40O5/c1-16(12-21-15-27(4,31)25(30)32-21)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(29)17(19)2/h7-8,16,20-24,28-29,31H,2,5-6,9-15H2,1,3-4H3/b18-7+,19-8-/t16-,20-,21?,22-,23+,24+,26-,27?/m1/s1	[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC1CC(C)(O)C(=O)O1	C27H40O5	WMYIVSWWSRCZFA-DKRDSXHXSA-N	1alpha,25-dihydroxyvitamin D3 26,23-lactone	1alpha,25-dihydroxycholecalciferol 26,23-lactone	(1S,3R,5Z,7E)-1,3,25-trihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10-trien-26-one	444.60350		chebi:26766		formula	C27H40O5
chebi:99583				1-cyclohexyl-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		550.733	ONZMGLOOFFOJCP-BBANNHEPSA-N	InChI=1S/C32H46N4O4/c1-23-20-36(18-17-25-11-7-5-8-12-25)24(2)22-40-29-16-15-27(34-32(38)33-26-13-9-6-10-14-26)19-28(29)31(37)35(3)21-30(23)39-4/h5,7-8,11-12,15-16,19,23-24,26,30H,6,9-10,13-14,17-18,20-22H2,1-4H3,(H2,33,34,38)/t23-,24+,30-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4	C32H46N4O4		chebi:24995		lincs	LSM-10962;	;formula	C32H46N4O4
chebi:63896				toluene 2,4-diisothiocyanate		2,4-diisothiocyanato-1-methylbenzene	C9H6N2S2	NNMVCFPMIBOZCL-UHFFFAOYSA-N	4-methyl-m-phenylene diisothiocyanate	2,4-Tolylene diisothiocyanate	Isothiocyanic acid, 2,4-tolylene diester	toluene-2,4-diyl diisothiocyanate	1-methylbenzene-2,4-diisothiocyanate	2,4-toluene diisothiocyanate	InChI=1S/C9H6N2S2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3	Isothiocyanic acid, 4-methyl-m-phenylene ester	2,4-TITC	Cc1ccc(cc1N=C=S)N=C=S	206.28700	2,4-diisothiocyanatotoluene				beilstein	2415812;	;cas	4891-66-1;	;pmid	21878336;	;formula	C9H6N2S2;	;reaxys	2415812
chebi:129717				[(1S)-1'-[(2-fluorophenyl)methyl]-7-methoxy-2-[(1-methyl-4-imidazolyl)sulfonyl]-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		INKSFZDGSMIVLV-XMMPIXPASA-N	553.650	InChI=1S/C28H32FN5O4S/c1-32-15-25(30-18-32)39(36,37)34-17-28(9-11-33(12-10-28)14-19-5-3-4-6-22(19)29)26-21-8-7-20(38-2)13-23(21)31-27(26)24(34)16-35/h3-8,13,15,18,24,31,35H,9-12,14,16-17H2,1-2H3/t24-/m1/s1	C28H32FN5O4S	CN1C=C(N=C1)S(=O)(=O)N2CC3(CCN(CC3)CC4=CC=CC=C4F)C5=C([C@H]2CO)NC6=C5C=CC(=C6)OC				lincs	LSM-41268;	;formula	C28H32FN5O4S
chebi:45115				4-hydroxy-3-[2-oxo-3-(thieno[3,2-b]pyridine-2-sulfonylamino)pyrrolidin-1-ylmethyl]benzamidine		InChI=1S/C19H19N5O4S2/c20-18(21)11-3-4-15(25)12(8-11)10-24-7-5-13(19(24)26)23-30(27,28)17-9-14-16(29-17)2-1-6-22-14/h1-4,6,8-9,13,23,25H,5,7,10H2,(H3,20,21)/t13-/m0/s1	C19H19N5O4S2	4-HYDROXY-3-[2-OXO-3-(THIENO[3,2-B]PYRIDINE-2-SULFONYLAMINO)-PYRROLIDIN-1-YLMETHYL]-BENZAMIDINE	PQJGWYQPOHCEDO-ZDUSSCGKSA-N	[H]Oc1c([H])c([H])c(c([H])c1C([H])([H])N1C(=O)[C@@]([H])(N([H])S(=O)(=O)c2sc3c([H])c([H])c([H])nc3c2[H])C([H])([H])C1([H])[H])C(=N/[H])\\N([H])[H]	4-hydroxy-3-({(3S)-2-oxo-3-[(thieno[3,2-b]pyridin-2-ylsulfonyl)amino]pyrrolidin-1-yl}methyl)benzenecarboximidamide	445.51746		chebi:35358	chebi:74223		pdbechem	PR1;	;formula	C19H19N5O4S2
chebi:95710				1-[[(4R,5S)-8-[(3R)-3-hydroxybut-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea		481.607	VEFOSOMUCSIFLK-BMQTXXJKSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	InChI=1S/C23H35N3O6S/c1-15(2)24-23(29)25(6)13-21-16(3)12-26(17(4)14-27)33(30,31)22-10-9-19(8-7-18(5)28)11-20(22)32-21/h9-11,15-18,21,27-28H,12-14H2,1-6H3,(H,24,29)/t16-,17+,18-,21-/m1/s1	C23H35N3O6S		chebi:35618		lincs	LSM-7089;	;formula	C23H35N3O6S
chebi:23524				cytidines				chebi:39446		formula	
chebi:132370				triptotriterpenic acid A		3beta,22alpha-dihydroxyolean-12-en-29-oic acid	C30H48O4	C1[C@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4(C[C@@](C[C@@H]5O)(C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C	(3beta,22alpha)-3,22-dihydroxyolean-12-en-29-oic acid	3,22-Dihydroxyolean-12-en-29-oic acid	472.701	JTBGJQZJEYVBJZ-YLXTXNMFSA-N	InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23-,26-,27+,28-,29+,30+/m0/s1		chebi:35868		cas	100897-87-8;	;cba	535601;	;reaxys	5857675;	;formula	C30H48O4;	;pmid	12713415	14993759
chebi:86203				1-octadecanoyl-2-[(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine		GPCho(18:0/22:5w3)	836.17210	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	PC(18:0/22:5w3)	GPCho(18:0/22:5n3)	MAAMGQXOTCBPFS-JPGWWKBXSA-N	PC(18:0/22:5n3)	InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-/t46-/m1/s1	Phosphatidylcholine(18:0/22:5n3)	(2R)-2-{[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy}-3-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(18:0/22:5(7Z,10Z,13Z,16Z,19Z))	1-Stearoyl-2-docosapentaenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:0/22:5w3)	C48H86NO8P		chebi:90462		hmdb	HMDB08056;	;formula	C48H86NO8P;	;lipid_maps_instance	LMGP01010818
chebi:59557				1-ethoxy-1-lithioethene		alpha-ethoxyvinyllithium	alpha-ethoxy vinyllithium	(1-ethoxyethenyl)lithium	78.03900	1-ethoxyvinyllithium	[Li]C(=C)OCC	1-ethoxyvinyl lithium	InChI=1S/C4H7O.Li/c1-3-5-4-2;/h1,4H2,2H3;	HWKMEEXAVJYDDF-UHFFFAOYSA-N	C4H7LiO				beilstein	4124594;	;formula	C4H7LiO
chebi:31812				meglumine amidotrizoate		diatrizoate methylglucamine	methylglucamine diatrizoate	MIKKOBKEXMRYFQ-WZTVWXICSA-N	809.12720	1-deoxy-1-(methylamino)-D-glucitol 3,5-diacetamido-2,4,6-triiodobenzoate	C18H26I3N3O9	N-methylglucamine 3,5-diacetamido-2,4,6-tri-iodobenzoate	C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I	InChI=1S/C11H9I3N2O4.C7H17NO5/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2H3,(H,15,17)(H,16,18)(H,19,20);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1	1-deoxy-1-(methylammonio)-D-glucitol 3,5-bis(acetylamino)-2,4,6-triiodobenzoate	1-deoxy-1-(methylamino)-D-glucitol 3,5-bis(acetylamino)-2,4,6-triiodobenzoate	urografic acid methylglucamine salt	amidotrizoate meglumine	diatrizoate meglumine	meglumine diatrizoate		chebi:35757		cas	131-49-7;	;drugbank	DB00271;	;kegg	D02015;	;beilstein	4120465;	;formula	C18H26I3N3O9
chebi:81998				Griseophenone B		338.74000	COc1cc(O)c(C(=O)c2c(C)cc(O)cc2OC)c(O)c1Cl	InChI=1S/C16H15ClO6/c1-7-4-8(18)5-10(22-2)12(7)15(20)13-9(19)6-11(23-3)14(17)16(13)21/h4-6,18-19,21H,1-3H3	DSJPUSRRLBBBAS-UHFFFAOYSA-N	C16H15ClO6		chebi:22726		kegg	C18837;	;formula	C16H15ClO6
chebi:100080				2-[(1S,3R,4aS,9aR)-6-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C23H23NO8	InChI=1S/C23H23NO8/c1-28-21(26)9-14-8-16-15-7-13(3-5-17(15)32-22(16)20(10-25)31-14)24-23(27)12-2-4-18-19(6-12)30-11-29-18/h2-7,14,16,20,22,25H,8-11H2,1H3,(H,24,27)/t14-,16+,20+,22-/m1/s1	HFIMGBHSBJMCIP-BJKXHWDHSA-N	COC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5	441.432				lincs	LSM-11459;	;formula	C23H23NO8
chebi:37619				L-galactopyranose		180.15588	L-galactopyranose	L-galactose	C6H12O6	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m0/s1	WQZGKKKJIJFFOK-DHVFOXMCSA-N	OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O		chebi:37621	chebi:37618		beilstein	1423216;	;gmelin	1420663;	;reaxys	1423216;	;formula	C6H12O6
chebi:77607				(R)-tosufloxacin tosylate		576.54400	Cc1ccc(cc1)S(O)(=O)=O.N[C@@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F	7-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid 4-methylbenzenesulfonate	(3R)-1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium 4-methylbenzenesulfonate	CSSQVOKOWWIUCX-HNCPQSOCSA-N	(R)-tosufloxacin monotosylate	InChI=1S/C19H15F3N4O3.C7H8O3S/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29);2-5H,1H3,(H,8,9,10)/t10-;/m1./s1	C26H23F3N4O6S		chebi:77595		formula	C26H23F3N4O6S
chebi:79195				21-hydroxyhenicosanoic acid		OCCCCCCCCCCCCCCCCCCCCC(O)=O	NENJNFMRWQAPAC-UHFFFAOYSA-N	342.55640	InChI=1S/C21H42O3/c22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21(23)24/h22H,1-20H2,(H,23,24)	21-hydroxyheneicosanoic acid	C21H42O3	omega-hydroxyhenicosanoic acid	21-hydroxyhenicosanoic acid	omega-hydroxyheneicosanoic acid		chebi:15904	chebi:39418	chebi:10615		reaxys	1795235;	;formula	C21H42O3;	;lipid_maps_instance	LMFA01050076
chebi:130499				cyclohexyl-[(2S,3S)-6-[(3-fluorophenyl)-oxomethyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]methanone		JSXPQFTUYQRARG-PKTZIBPZSA-N	436.519	C1CCC(CC1)C(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)C4=CC(=CC=C4)F)C5=CC=CC=C5)CO	InChI=1S/C26H29FN2O3/c27-21-13-7-12-20(14-21)24(31)28-16-26(17-28)23(18-8-3-1-4-9-18)22(15-30)29(26)25(32)19-10-5-2-6-11-19/h1,3-4,7-9,12-14,19,22-23,30H,2,5-6,10-11,15-17H2/t22-,23+/m1/s1	C26H29FN2O3				lincs	LSM-42048;	;formula	C26H29FN2O3
chebi:64123				NAN 190 hydrobromide		1-(2-Methoxyphenyl)-4-(4-(2-phthalimido)butyl)piperazine hydrobromide	C23H28BrN3O3	474.39100	2-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-1H-isoindole-1,3(2H)-dione hydrobromide	InChI=1S/C23H27N3O3.BrH/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28;/h2-5,8-11H,6-7,12-17H2,1H3;1H	Nan 190	Br.COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1	AXRUEPFPTQYHQD-UHFFFAOYSA-N	1-[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butyl]-4-(2-methoxyphenyl)piperazin-1-ium bromide	NAN190 hydrobromide				cas	115338-32-4;	;reaxys	4775818;	;formula	C23H28BrN3O3
chebi:73831				Asp-Trp		InChI=1S/C15H17N3O5/c16-10(6-13(19)20)14(21)18-12(15(22)23)5-8-7-17-11-4-2-1-3-9(8)11/h1-4,7,10,12,17H,5-6,16H2,(H,18,21)(H,19,20)(H,22,23)/t10-,12-/m0/s1	L-alpha-aspartyl-L-tryptophan	N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	ZARXTZFGQZBYFO-JQWIXIFHSA-N	aspartyltryptophan	319.31260	L-alpha-Asp-L-Trp	DW	L-Asp-L-Trp	C15H17N3O5	alpha-aspartyltryptophan	Aspartyl-Tryptophan		chebi:46761		hmdb	HMDB28764;	;reaxys	10474757;	;formula	C15H17N3O5
chebi:98848				2-[(3S,6aR,8S,10aR)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide		InChI=1S/C25H37ClN2O4/c26-20-8-4-7-19(11-20)14-28-15-21(29)16-31-17-24-23(28)10-9-22(32-24)12-25(30)27-13-18-5-2-1-3-6-18/h4,7-8,11,18,21-24,29H,1-3,5-6,9-10,12-17H2,(H,27,30)/t21-,22-,23+,24-/m0/s1	C25H37ClN2O4	C1CCC(CC1)CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3CC4=CC(=CC=C4)Cl)O	UWGYAIIPASVTSB-XQUALCHDSA-N	465.026				lincs	LSM-10227;	;formula	C25H37ClN2O4
chebi:94321				3-(cyclohexylamino)-2-(phenylmethylene)-3H-inden-1-one		C22H23NO	C1CCC(CC1)NC2C3=CC=CC=C3C(=O)C2=CC4=CC=CC=C4	InChI=1S/C22H23NO/c24-22-19-14-8-7-13-18(19)21(23-17-11-5-2-6-12-17)20(22)15-16-9-3-1-4-10-16/h1,3-4,7-10,13-15,17,21,23H,2,5-6,11-12H2	XJDKPLZUXCIMIS-UHFFFAOYSA-N	317.425		chebi:24789		lincs	LSM-4964;	;formula	C22H23NO
chebi:66744				phelligridimer A		Oc1ccc(cc1O)[C@H]1Oc2cc3\\C=C\\c4cc(O)c(O)cc4-c4c(O)cc(oc4=O)[C@@H]4[C@H](Oc5cc(\\C=C\\c6cc(O)c(O)cc6-c6c(O)cc(oc6=O)[C@H]1c2c(=O)o3)oc(=O)c45)c1ccc(O)c(O)c1	C52H32O20	CJFXDDUPHVDEGG-WBQDRZHYSA-N	976.79850	InChI=1S/C52H32O20/c53-27-7-3-21(11-29(27)55)47-43-40-18-36(62)42(50(64)72-40)26-16-34(60)32(58)10-20(26)2-6-24-14-38-46(52(66)68-24)44(48(70-38)22-4-8-28(54)30(56)12-22)39-17-35(61)41(49(63)71-39)25-15-33(59)31(57)9-19(25)1-5-23-13-37(69-47)45(43)51(65)67-23/h1-18,43-44,47-48,53-62H/b5-1+,6-2+/t43-,44-,47+,48+/m0/s1		chebi:18946		pmid	16209522;	;formula	C52H32O20;	;reaxys	10326878
chebi:89839				DG(22:1(13Z)/18:3(9Z,12Z,15Z)/0:0)		Diacylglycerol(22:1/18:3)	DG(22:1n9/18:3n3)	DAG(22:1/18:3)	DAG(22:1w9/18:3w3)	1-Erucoyl-2-alpha-linolenoyl-sn-glycerol	(2S)-3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (13Z)-docos-13-enoate	DG(22:1/18:3)	Diacylglycerol	Diglyceride	C43H76O5	InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,23,41,44H,3-5,7,9-11,13,15-16,20-22,24-40H2,1-2H3/b8-6-,14-12-,19-17-,23-18-/t41-/m0/s1	DAG(40:4)	673.062	1-Erucoyl-2-a-linolenoyl-sn-glycerol	Diacylglycerol(40:4)	NCZZMJBUWFQPBY-OBJNFHFWSA-N	DG(40:4)	DG(22:1w9/18:3w3)	Diacylglycerol(22:1w9/18:3w3)	DAG(22:1n9/18:3n3)	Diacylglycerol(22:1n9/18:3n3)	C([C@@](COC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O		chebi:18035		hmdb	HMDB07627;	;pmid	20671299;	;formula	C43H76O5
chebi:107980				2-chloro-5-[[2,3-dihydro-1,4-benzodioxin-3-yl(oxo)methyl]amino]benzoic acid methyl ester		BWTXGMDTJIHSGE-UHFFFAOYSA-N	347.750	InChI=1S/C17H14ClNO5/c1-22-17(21)11-8-10(6-7-12(11)18)19-16(20)15-9-23-13-4-2-3-5-14(13)24-15/h2-8,15H,9H2,1H3,(H,19,20)	C17H14ClNO5	COC(=O)C1=C(C=CC(=C1)NC(=O)C2COC3=CC=CC=C3O2)Cl		chebi:48470		lincs	LSM-19357;	;formula	C17H14ClNO5
chebi:116482				N-[3-(6-methyl-4-phenyl-2-quinolinyl)phenyl]methanesulfonamide		KQXKBCNHGQUWOB-UHFFFAOYSA-N	CC1=CC2=C(C=C1)N=C(C=C2C3=CC=CC=C3)C4=CC(=CC=C4)NS(=O)(=O)C	InChI=1S/C23H20N2O2S/c1-16-11-12-22-21(13-16)20(17-7-4-3-5-8-17)15-23(24-22)18-9-6-10-19(14-18)25-28(2,26)27/h3-15,25H,1-2H3	388.484	C23H20N2O2S				lincs	LSM-27936;	;formula	C23H20N2O2S
chebi:86617				ethyl-4-aminobutyrate		4-aminobutyric acid ethyl ester	MAFQLJCYFMKEJJ-UHFFFAOYSA-N	131.094628656	4-aminobutanoic acid ethyl ester	O(C(=O)CCCN)CC	ethyl 4-azanylbutanoate	ethyl 4-aminobutanoate	InChI=1S/C6H13NO2/c1-2-9-6(8)4-3-5-7/h2-5,7H2,1H3	C6H13NO2				formula	C6H13NO2
chebi:113258				2,4-dichloro-5-(2-furanylmethylsulfamoyl)benzoic acid		C1=COC(=C1)CNS(=O)(=O)C2=C(C=C(C(=C2)C(=O)O)Cl)Cl	LTLCPKPWNLFQRV-UHFFFAOYSA-N	350.176	C12H9Cl2NO5S	InChI=1S/C12H9Cl2NO5S/c13-9-5-10(14)11(4-8(9)12(16)17)21(18,19)15-6-7-2-1-3-20-7/h1-5,15H,6H2,(H,16,17)		chebi:23134		lincs	LSM-24669;	;formula	C12H9Cl2NO5S
chebi:65133				4-[4-(dimethylamino)styryl]-N-methylpyridinium iodide		C16H19IN2	UJNFDSOJKNOBIA-UHFFFAOYSA-M	4-[4-(dimethylamino)styryl]-1-methylpyridinium iodide	366.23990	[I-].CN(C)c1ccc(cc1)\\C=C\\c1cc[n+](C)cc1	InChI=1S/C16H19N2.HI/c1-17(2)16-8-6-14(7-9-16)4-5-15-10-12-18(3)13-11-15;/h4-13H,1-3H3;1H/q+1;/p-1	4-{(E)-2-[4-(dimethylamino)phenyl]vinyl}-1-methylpyridinium iodide	4-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-1-methylpyridinium iodide				reaxys	6100930;	;formula	C16H19IN2
chebi:66476				sesterstatin 2		InChI=1S/C25H38O4/c1-22(14-26)9-5-10-23(2)16(22)8-11-24(3)17-7-6-15-13-29-21(28)20(15)25(17,4)19(27)12-18(23)24/h16-19,26-27H,5-14H2,1-4H3/t16-,17-,18+,19+,22+,23-,24-,25+/m0/s1	C25H38O4	BHUWRPVVYSATJU-QDNKKCNYSA-N	402.56680	[H][C@@]12CC[C@@]3(C)[C@]4([H])CCC5=C(C(=O)OC5)[C@@]4(C)[C@H](O)C[C@]3([H])[C@@]1(C)CCC[C@]2(C)CO	(5aS,5bR,7aR,8S,11aR,11bR,13R,13aS)-13-hydroxy-8-(hydroxymethyl)-5b,8,11a,13a-tetramethyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydrochryseno[1,2-c]furan-1(3H)-one		chebi:37581	chebi:15734	chebi:35681	chebi:37668		pmid	9461648;	;formula	C25H38O4;	;reaxys	8043361
chebi:110215				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C27H32N2O5/c1-16(18-5-3-2-4-6-18)28-26(32)14-20-13-22-21-12-19(29-25(31)11-17-7-8-17)9-10-23(21)34-27(22)24(15-30)33-20/h2-6,9-10,12,16-17,20,22,24,27,30H,7-8,11,13-15H2,1H3,(H,28,32)(H,29,31)/t16-,20+,22-,24-,27+/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	JUGVVXKOEIJUBH-AEDPIONSSA-N	464.554	C27H32N2O5				lincs	LSM-21664;	;formula	C27H32N2O5
chebi:102767				1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]-3-[4-(trifluoromethyl)phenyl]urea		ZOURSNKVQGBTHH-BZSNNMDCSA-N	457.448	C20H26F3N5O4	COCC1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	InChI=1S/C20H26F3N5O4/c1-31-12-15-10-28(27-26-15)9-8-16-6-7-17(18(11-29)32-16)25-19(30)24-14-4-2-13(3-5-14)20(21,22)23/h2-5,10,16-18,29H,6-9,11-12H2,1H3,(H2,24,25,30)/t16-,17-,18-/m0/s1				lincs	LSM-14113;	;formula	C20H26F3N5O4
chebi:29468				2,6-diamino-7-hydroxy-azelaic acid		2,6-diamino-7-hydroxynonanedioic acid	XMYUTJGBCFJNFF-UHFFFAOYSA-N	C9H18N2O5	NC(CCCC(N)C(O)=O)C(O)CC(O)=O	InChI=1S/C9H18N2O5/c10-5(7(12)4-8(13)14)2-1-3-6(11)9(15)16/h5-7,12H,1-4,10-11H2,(H,13,14)(H,15,16)	234.24960	2,6-Diamino-7-hydroxy-azelaic acid		chebi:33707	chebi:61355	chebi:83925	chebi:28383	chebi:35987		kegg	C12025;	;reaxys	1971766;	;formula	C9H18N2O5
chebi:90424				N-(alpha-L-aspartyl)-2-naphthylamine(1-)		L-aspartate beta-naphthylamide	257.265	C14H13N2O3	InChI=1S/C14H14N2O3/c15-12(8-13(17)18)14(19)16-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12H,8,15H2,(H,16,19)(H,17,18)/p-1/t12-/m0/s1	YRMVHTZHFWHHIU-LBPRGKRZSA-M	(3S)-3-amino-4-[(naphthalen-2-yl)amino]-4-oxobutanoate	C(=O)([C@@H](N)CC([O-])=O)NC=1C=CC2=C(C1)C=CC=C2	L-aspartate 2-naphthylamide		chebi:49095		formula	C14H13N2O3
chebi:120910				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-methyl-2,5-dioxo-4-(2-phenylethyl)-1-imidazolidinyl]acetamide		CC1(C(=O)N(C(=O)N1)CC(=O)NC2=CC3=C(C=C2)OCCO3)CCC4=CC=CC=C4	InChI=1S/C22H23N3O5/c1-22(10-9-15-5-3-2-4-6-15)20(27)25(21(28)24-22)14-19(26)23-16-7-8-17-18(13-16)30-12-11-29-17/h2-8,13H,9-12,14H2,1H3,(H,23,26)(H,24,28)	409.436	C22H23N3O5	DMYQWAOHPQSQJD-UHFFFAOYSA-N				lincs	LSM-32353;	;formula	C22H23N3O5
chebi:112747				2-hydroxy-3-methylbenzoic acid (3-cyano-4-imino-2-oxopentyl) ester		UKUMTRNTAMVXJX-UHFFFAOYSA-N	CC1=CC=CC(=C1O)C(=O)OCC(=O)C(C#N)C(=N)C	C14H14N2O4	274.272	InChI=1S/C14H14N2O4/c1-8-4-3-5-10(13(8)18)14(19)20-7-12(17)11(6-15)9(2)16/h3-5,11,16,18H,7H2,1-2H3		chebi:36054		lincs	LSM-24157;	;formula	C14H14N2O4
chebi:97866				LSM-9245		C31H38N2O4	502.646	JYPGTBVWUBFVKL-DUELTEGESA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC(=CC=C4)OC)[C@@H](C)CO	InChI=1S/C31H38N2O4/c1-22-17-33(23(2)20-34)31(35)29-15-8-7-14-28(29)27-13-6-5-11-25(27)21-37-30(22)19-32(3)18-24-10-9-12-26(16-24)36-4/h5-16,22-23,30,34H,17-21H2,1-4H3/t22-,23+,30-/m1/s1				lincs	LSM-9245;	;formula	C31H38N2O4
chebi:113414				4-(dimethylamino)-N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C22H40N6O4/c1-17-13-27(18(2)15-29)22(31)9-7-11-28-19(12-23-24-28)16-32-20(17)14-26(5)21(30)8-6-10-25(3)4/h12,17-18,20,29H,6-11,13-16H2,1-5H3/t17-,18-,20-/m1/s1	HUEUWTADLJASSZ-QWFCFKBJSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CCCN(C)C)[C@H](C)CO	452.592	C22H40N6O4		chebi:24995		lincs	LSM-24824;	;formula	C22H40N6O4
chebi:29747		chebi:13978	chebi:11895	chebi:23168	chebi:20216	chebi:57748		cholate		407.56346	3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate	cholate	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O	C24H39O5	3alpha,7alpha,12alpha-trihydroxy-5beta-cholanate	BHQCQFFYRZLCQQ-OELDTZBJSA-M	InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1		chebi:36235	chebi:131878		beilstein	3915750;	;reaxys	3915750;	;formula	C24H39O5
chebi:9596				Tigonin		C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1	1197.316	C56H92O27	Tigonin	InChI=1S/C56H92O27/c1-21-7-12-56(73-19-21)22(2)34-29(83-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)74-50-43(70)40(67)45(33(18-60)78-50)79-53-48(47(38(65)32(17-59)77-53)81-49-41(68)35(62)28(61)20-72-49)82-52-44(71)46(37(64)31(16-58)76-52)80-51-42(69)39(66)36(63)30(15-57)75-51/h21-53,57-71H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32-,33-,34+,35+,36-,37+,38-,39+,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+,50-,51+,52+,53+,54+,55+,56-/m1/s1	QERHBVOJJKVACB-NAURGQNWSA-N				cas	1329-83-5;	;kegg	C08915;	;knapsack	C00003594;	;formula	C56H92O27
chebi:33812				galacturonates				chebi:24591		formula	
chebi:126642				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		597.669	XJOPVLQFFGEWNL-HFZPWKHCSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	C33H38F3N3O4	InChI=1S/C33H38F3N3O4/c1-22-18-39(23(2)21-40)32(42)17-26-16-28(37-31(41)15-24-7-5-4-6-8-24)13-14-29(26)43-30(22)20-38(3)19-25-9-11-27(12-10-25)33(34,35)36/h4-14,16,22-23,30,40H,15,17-21H2,1-3H3,(H,37,41)/t22-,23+,30+/m1/s1				lincs	LSM-38205;	;formula	C33H38F3N3O4
chebi:51602				resorufin		C12H7NO3	7-Hydroxy-3H-phenoxazin-3-one	213.18892	7-hydroxy-3H-phenoxazin-3-one	Resorufine	HSSLDCABUXLXKM-UHFFFAOYSA-N	Oc1ccc2nc3ccc(=O)cc3oc2c1	7-Hydroxyphenoxazin-3-one	InChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H				cas	635-78-9;	;beilstein	174850;	;formula	C12H7NO3
chebi:120408				6-amino-4-methyl-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile		CC1C(=C(OC2=NNC(=C12)C3=CC=C(C=C3)C)N)C#N	C15H14N4O	RYWSKZCSEHLKHR-UHFFFAOYSA-N	266.298	InChI=1S/C15H14N4O/c1-8-3-5-10(6-4-8)13-12-9(2)11(7-16)14(17)20-15(12)19-18-13/h3-6,9H,17H2,1-2H3,(H,18,19)				lincs	LSM-31851;	;formula	C15H14N4O
chebi:29380				disilicate(6-)		InChI=1S/O7Si2/c1-8(2,3)7-9(4,5)6/q-6	pyrosilicate	disilicate	[Si2O7](6-)	[O3SiOSiO3](6-)	Disilikat	KUDCBYUNCUYIDU-UHFFFAOYSA-N	O7Si2	168.16680	[O-][Si]([O-])([O-])O[Si]([O-])([O-])[O-]	mu-oxido-bis(trioxidosilicate)(6-)				gmelin	326578;	;formula	O7Si2
chebi:103575				LSM-14919		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C#N)[C@H](C)CO	RWOMJVAVZPFCIF-KERYWQKISA-N	C30H33N3O5S	547.667	InChI=1S/C30H33N3O5S/c1-21-17-33(22(2)19-34)30(35)28-14-7-6-13-27(28)26-12-5-4-10-24(26)20-38-29(21)18-32(3)39(36,37)25-11-8-9-23(15-25)16-31/h4-15,21-22,29,34H,17-20H2,1-3H3/t21-,22+,29-/m0/s1		chebi:35358		lincs	LSM-14919;	;formula	C30H33N3O5S
chebi:84958				1,2-docosanediol		docosane-1,2-diol	342.59940	CCCCCCCCCCCCCCCCCCCCC(O)CO	InChI=1S/C22H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24)21-23/h22-24H,2-21H2,1H3	C22H46O2	DSTFRDBEOMKTOS-UHFFFAOYSA-N	1,2-dihydroxydocosane				cas	60742-66-7;	;reaxys	1909294;	;formula	C22H46O2;	;lipid_maps_instance	LMFA05000081
chebi:85164				nintedanib		BIBF1120	InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-	XZXHXSATPCNXJR-ZIADKAODSA-N	COC(=O)c1ccc2\\C(=C(\\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1	BIBF-1120	methyl (3Z)-3-[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}anilino)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-6-carboxylate	nintedanib	C31H33N5O4	BIBF 1120	539.62480		chebi:47989	chebi:25248	chebi:38459		wikipedia	Nintedanib;	;pdbechem	XIN;	;kegg	D10481;	;formula	C31H33N5O4;	;cas	656247-17-5;	;pmid	25527450	25745043	25571784	25430078	25299232	25474320	25534294	25478720	24657398	25338318;	;reaxys	12016593
chebi:119502				LSM-30949		InChI=1S/C29H39N3O6S/c1-22-18-32(23(2)21-33)39(35,36)28-12-11-25(10-9-24-7-5-4-6-8-24)17-26(28)38-27(22)19-30(3)29(34)20-31-13-15-37-16-14-31/h4-12,17,22-23,27,33H,13-16,18-21H2,1-3H3/t22-,23+,27-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)CN4CCOCC4)[C@H](C)CO	C29H39N3O6S	BANHLTBDTXCVOB-OBTVHEKISA-N	557.704				lincs	LSM-30949;	;formula	C29H39N3O6S
chebi:78023		chebi:29738		4-coumaroyltriacetic acid lactone		InChI=1S/C15H12O5/c16-11-4-1-10(2-5-11)3-6-12(17)7-14-8-13(18)9-15(19)20-14/h1-6,8-9,16,18H,7H2/b6-3+	C15H12O5	272.25280	ZUILKEWVWUKSAO-ZZXKWVIFSA-N	Oc1ccc(\\C=C\\C(=O)Cc2cc(O)cc(=O)o2)cc1	4-hydroxy-6-[(3E)-4-(4-hydroxyphenyl)-2-oxobut-3-en-1-yl]-2H-pyran-2-one	p-Coumaroyltriacetic acid lactone		chebi:75885	chebi:51689		kegg	C12087;	;reaxys	10561542;	;pmid	18998157	10556516	12430015	20667730	16367761	10926848	20547380;	;formula	C15H12O5;	;metacyc	CPD-6955
chebi:28785		chebi:18457	chebi:50		(+)-ureidoglycolic acid		(+)-Ureidoglycolate	InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m1/s1	(+)-ureidoglycolate	(2R)-(carbamoylamino)(hydroxy)acetic acid	134.09082	(R)-Ureidoglycolate	C3H6N2O4	NWZYYCVIOKVTII-PVQJCKRUSA-N	NC(=O)N[C@H](O)C(O)=O		chebi:49050		cas	103192-53-6;	;kegg	C02766;	;knapsack	C00007465;	;formula	C3H6N2O4
chebi:55429				cephamycin		243.28000	C8H7NO4SR2	CO[C@]12SCC(C)=C(N1C(=O)[C@H]2C)C(O)=O	cephamycins		chebi:38311		pmid	1107228;	;formula	C8H7NO4SR2
chebi:27676		chebi:21323	chebi:64805	chebi:6239		L-histidinal		L-Histidinaldehyde	Histidinaldehyde	[H]C(=O)[C@@H](N)Cc1c[nH]cn1	VYOIELONWKIZJS-YFKPBYRVSA-N	C6H9N3O	InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m0/s1	Histidinal	139.15520	(2S)-2-amino-3-(1H-imidazol-4-yl)propanal		chebi:22492		pdbechem	HSO;	;kegg	C01929;	;formula	C6H9N3O	139.15520;	;cas	23784-15-8;	;pmid	10353847	8188630	13271396	3894023	8037463	13271397	11206374	11842181;	;knapsack	C00007495;	;metacyc	HISTIDINAL
chebi:127432				LSM-38990		InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20-,21+,22+/m0/s1	C25H35N3O6	C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC	KKWAEGUSNQIREC-WROXGLCASA-N	473.563		chebi:24995		lincs	LSM-38990;	;formula	C25H35N3O6
chebi:68164				(+)-(8S,8'R)-9'-acetoxy-4,4'-dihydroxy-3,3',5'-trimethoxylignan		InChI=1S/C23H30O7/c1-14(8-16-6-7-19(25)20(10-16)27-3)18(13-30-15(2)24)9-17-11-21(28-4)23(26)22(12-17)29-5/h6-7,10-12,14,18,25-26H,8-9,13H2,1-5H3/t14-,18-/m0/s1	C23H30O7	UBVTXRWIGGYYPO-KSSFIOAISA-N	418.48010	(2R,3S)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-(4-hydroxy-3-methoxyphenyl)-3-methylbutyl acetate	COc1cc(C[C@H](C)[C@H](COC(C)=O)Cc2cc(OC)c(O)c(OC)c2)ccc1O		chebi:47622	chebi:51681		pmid	21627109;	;formula	C23H30O7;	;reaxys	21646980
chebi:75881				cuevaene A		LWPQRRAIIWETLD-LUGDWHTQSA-N	COC(\\C=C\\C(O)=O)=C/C(C)=C/C1CCCc2oc3ccc(O)cc3c12	C21H22O5	354.39640	InChI=1S/C21H22O5/c1-13(11-16(25-2)7-9-20(23)24)10-14-4-3-5-19-21(14)17-12-15(22)6-8-18(17)26-19/h6-12,14,22H,3-5H2,1-2H3,(H,23,24)/b9-7+,13-10+,16-11-	(2E,4Z,6E)-7-(8-hydroxy-1,2,3,4-tetrahydrodibenzo[b,d]furan-1-yl)-4-methoxy-6-methylhepta-2,4,6-trienoic acid		chebi:79020	chebi:47985		pmid	23652605	23824670;	;formula	C21H22O5;	;reaxys	20668157
chebi:99219				N-[(3-fluorophenyl)methyl]-2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]acetamide		ZEQYNXCYKJRRAG-FHWLQOOXSA-N	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC(=CC=C2)F)CO)NC(=O)CN3CCOCC3	InChI=1S/C21H30FN3O5/c22-16-3-1-2-15(10-16)12-23-20(27)11-17-4-5-18(19(14-26)30-17)24-21(28)13-25-6-8-29-9-7-25/h1-3,10,17-19,26H,4-9,11-14H2,(H,23,27)(H,24,28)/t17-,18-,19-/m0/s1	C21H30FN3O5	423.479		chebi:22475		lincs	LSM-10598;	;formula	C21H30FN3O5
chebi:110540				1-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-cyclohexylurea		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C	C26H40N4O5	ZWIPCDYWVZDKTM-NXMSCROESA-N	InChI=1S/C26H40N4O5/c1-17-14-30(19(3)31)18(2)16-35-23-12-11-21(28-26(33)27-20-9-7-6-8-10-20)13-22(23)25(32)29(4)15-24(17)34-5/h11-13,17-18,20,24H,6-10,14-16H2,1-5H3,(H2,27,28,33)/t17-,18+,24-/m1/s1	488.621		chebi:24995		lincs	LSM-21987;	;formula	C26H40N4O5
chebi:37640				(24S)-7alpha,24-dihydroxycholesterol		(24S)-7alpha-dihydroxycholesterol	InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1	418.65234	C27H46O3	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C	5-Cholesten-3beta,7alpha,24(S)-triol	(24S)-Cholest-5-ene-3beta,7alpha,24-triol	ZNCHPOYZMVVJCK-LIZWOPGQSA-N	(24S)-cholest-5-ene-3beta,7alpha,24-triol		chebi:50517		beilstein	9023517;	;kegg	C15518;	;formula	C27H46O3
chebi:126803				N-[(2R,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	BPHDJJLUUFUQJF-ISCCLHIJSA-N	542.711	InChI=1S/C30H46N4O5/c1-20-17-34(21(2)19-35)29(37)25-16-24(31-28(36)22-10-6-4-7-11-22)14-15-26(25)39-27(20)18-33(3)30(38)32-23-12-8-5-9-13-23/h14-16,20-23,27,35H,4-13,17-19H2,1-3H3,(H,31,36)(H,32,38)/t20-,21+,27-/m0/s1	C30H46N4O5				lincs	LSM-38366;	;formula	C30H46N4O5
chebi:117042				1-(2,4-dichlorophenyl)-3-(1-methyl-3-pyrazolyl)urea		C11H10Cl2N4O	InChI=1S/C11H10Cl2N4O/c1-17-5-4-10(16-17)15-11(18)14-9-3-2-7(12)6-8(9)13/h2-6H,1H3,(H2,14,15,16,18)	CN1C=CC(=N1)NC(=O)NC2=C(C=C(C=C2)Cl)Cl	RGCDLOJNNSPNAL-UHFFFAOYSA-N	285.130				lincs	LSM-28490;	;formula	C11H10Cl2N4O
chebi:6345				Labriformidin		Labriformidin	WSTYKMSHUMUSAY-HBXZBPGDSA-N	C[C@@H]1CC(=O)[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H](C[C@@H]5O[C@]55[C@@H]4[C@H](O)C(=O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1	C29H36O11	InChI=1S/C29H36O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-17,19,21-22,24,32,34-35H,4-6,8-11H2,1-3H3/t12-,14-,15-,16-,17-,19+,21+,22-,24+,25+,26+,27-,28+,29+/m1/s1	560.591		chebi:38092		cas	66419-08-7;	;kegg	C08870;	;knapsack	C00003626;	;formula	C29H36O11
chebi:90188				laccaic acid B		C24H16O12	3,5,6,8-tetrahydroxy-7-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid	InChI=1S/C24H16O12/c25-4-3-7-1-2-10(26)8(5-7)13-20(30)17-16(22(32)21(13)31)18(28)9-6-11(27)14(23(33)34)15(24(35)36)12(9)19(17)29/h1-2,5-6,25-27,30-32H,3-4H2,(H,33,34)(H,35,36)	BVLPXKYBBOURAF-UHFFFAOYSA-N	C=1(C(=C2C(C3=C(C=C(O)C(C(O)=O)=C3C(=O)O)C(C2=C(O)C1O)=O)=O)O)C=4C(=CC=C(C4)CCO)O	496.378		chebi:36145	chebi:15734	chebi:37496		cas	17249-00-2;	;pmid	9697316;	;formula	C24H16O12;	;reaxys	2230802
chebi:36812				valerophenone		1-phenyl-1-pentanone	CCCCC(=O)c1ccccc1	XKGLSKVNOSHTAD-UHFFFAOYSA-N	valerophenone	pentanophenone	butyl phenyl ketone	InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3	162.22826	C11H14O	1-phenylpentan-1-one		chebi:76224		wikipedia	Valerophenone;	;cas	1009-14-9;	;hmdb	HMDB31208;	;formula	C11H14O;	;beilstein	1907717;	;reaxys	1907717;	;pmid	22822671
chebi:112412				N-[(4-chlorophenyl)methyl]-2-[[[(2-fluorophenyl)methyl-(phenylmethyl)amino]-sulfanylidenemethyl]amino]acetamide		MLNGECYUAVZHCM-UHFFFAOYSA-N	455.977	C24H23ClFN3OS	C1=CC=C(C=C1)CN(CC2=CC=CC=C2F)C(=S)NCC(=O)NCC3=CC=C(C=C3)Cl	InChI=1S/C24H23ClFN3OS/c25-21-12-10-18(11-13-21)14-27-23(30)15-28-24(31)29(16-19-6-2-1-3-7-19)17-20-8-4-5-9-22(20)26/h1-13H,14-17H2,(H,27,30)(H,28,31)		chebi:22475		lincs	LSM-23824;	;formula	C24H23ClFN3OS
chebi:47483				(5S)-2-\{2-[(4-bromophenyl)sulfonyl]ethyl\}-N-[(trans-4-carbamimidoylcyclohexyl)methyl]-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide		InChI=1S/C23H29BrN6O5S/c24-17-7-9-18(10-8-17)36(34,35)13-12-28-22(32)29-11-1-2-19(30(29)23(28)33)21(31)27-14-15-3-5-16(6-4-15)20(25)26/h1-2,7-10,15-16,19H,3-6,11-14H2,(H3,25,26)(H,27,31)/t15-,16-,19-/m0/s1	CAGDDDRYEVLPOJ-BXWFABGCSA-N	(5S)-2-{2-[(4-bromophenyl)sulfonyl]ethyl}-N-[(trans-4-carbamimidoylcyclohexyl)methyl]-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide	[H]\\N=C(\\N([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])N([H])C(=O)[C@]2([H])C([H])=C([H])C([H])([H])n3n2c(=O)n(c3=O)C([H])([H])C([H])([H])S(=O)(=O)c2c([H])c([H])c(Br)c([H])c2[H])C([H])([H])C1([H])[H]	581.48380	2-[2-(4-BROMO-BENZENESULFONYL)-ETHYL]-1-3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE	C23H29BrN6O5S		chebi:29347		pdbechem	IH1;	;formula	C23H29BrN6O5S
chebi:46811				2,6-dihydroxy-7,9-dihydro-8H-purin-8-one		2,6-dihydroxy-7,9-dihydro-8H-purin-8-one	InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)	C5H4N4O3	LEHOTFFKMJEONL-UHFFFAOYSA-N	Oc1nc(O)c2[nH]c(=O)[nH]c2n1	168.11042		chebi:27226		beilstein	1111913;	;formula	C5H4N4O3
chebi:131114				(6S,7R,8S)-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		432.448	RBGWWDWZZPGPAM-MQSCRBSSSA-N	C24H21FN4O3	C1[C@@H]2[C@H]([C@H](N2C(=O)CN1C(=O)C3=NC=CN=C3)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F	InChI=1S/C24H21FN4O3/c25-18-3-1-2-17(10-18)15-4-6-16(7-5-15)23-20-12-28(13-22(31)29(20)21(23)14-30)24(32)19-11-26-8-9-27-19/h1-11,20-21,23,30H,12-14H2/t20-,21-,23-/m1/s1				lincs	LSM-42662;	;formula	C24H21FN4O3
chebi:105311				3-[4-ethyl-5-[(4-methylphenyl)methylthio]-1,2,4-triazol-3-yl]-1-phenyl-4-pyridazinone		WQBBOQYKNAHQOL-UHFFFAOYSA-N	403.502	C22H21N5OS	CCN1C(=NN=C1SCC2=CC=C(C=C2)C)C3=NN(C=CC3=O)C4=CC=CC=C4	InChI=1S/C22H21N5OS/c1-3-26-21(23-24-22(26)29-15-17-11-9-16(2)10-12-17)20-19(28)13-14-27(25-20)18-7-5-4-6-8-18/h4-14H,3,15H2,1-2H3		chebi:35683		lincs	LSM-16674;	;formula	C22H21N5OS
chebi:107252				5-(4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine		C18H14N4O	InChI=1S/C18H14N4O/c1-23-15-9-7-13(8-10-15)16-11-17(14-5-3-2-4-6-14)22-18(21-16)19-12-20-22/h2-12H,1H3	302.331	LORDMKGLLKRCJP-UHFFFAOYSA-N	COC1=CC=C(C=C1)C2=NC3=NC=NN3C(=C2)C4=CC=CC=C4				lincs	LSM-18606;	;formula	C18H14N4O
chebi:27905		chebi:8072	chebi:25967		phenyl hydrogen sulfate		Phenol sulfate	OS(=O)(=O)Oc1ccccc1	phenyl hydrogen sulfate	C6H6O4S	CTYRPMDGLDAWRQ-UHFFFAOYSA-N	InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)	174.17544	phenylsulfate		chebi:37919		cas	937-34-8;	;kegg	C02180;	;hmdb	HMDB60015;	;formula	C6H6O4S;	;beilstein	2047161;	;reaxys	2047161;	;pmid	25041144	22770225	12119069	22827565
chebi:83176				cis-(1R,2R)-sedaxane		N-{2-[(1R,2R)-1,1'-bi(cyclopropyl)-2-yl]phenyl}-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide	C18H19F2N3O	331.35980	Cn1cc(C(=O)Nc2ccccc2[C@@H]2C[C@@H]2C2CC2)c(n1)C(F)F	XQJQCBDIXRIYRP-OLZOCXBDSA-N	InChI=1S/C18H19F2N3O/c1-23-9-14(16(22-23)17(19)20)18(24)21-15-5-3-2-4-11(15)13-8-12(13)10-6-7-10/h2-5,9-10,12-13,17H,6-8H2,1H3,(H,21,24)/t12-,13+/m1/s1		chebi:83174		reaxys	11337568;	;formula	C18H19F2N3O
chebi:101992				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		ZGJMWZDWXNCIBA-IXFSTUDKSA-N	InChI=1S/C25H35N5O4/c1-6-11-30-14-17(2)23(33-5)15-29(4)25(32)20-12-19(7-8-22(20)34-16-18(30)3)28-24(31)21-13-26-9-10-27-21/h7-10,12-13,17-18,23H,6,11,14-16H2,1-5H3,(H,28,31)/t17-,18+,23-/m0/s1	469.577	C25H35N5O4	CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@H]1C)C)OC)C		chebi:24995		lincs	LSM-13353;	;formula	C25H35N5O4
chebi:111391				2-[[4-(3,4-dimethylphenyl)-1-phenyl-2-imidazolyl]thio]-N-(1,1-dioxo-3-thiolanyl)acetamide		CC1=C(C=C(C=C1)C2=CN(C(=N2)SCC(=O)NC3CCS(=O)(=O)C3)C4=CC=CC=C4)C	InChI=1S/C23H25N3O3S2/c1-16-8-9-18(12-17(16)2)21-13-26(20-6-4-3-5-7-20)23(25-21)30-14-22(27)24-19-10-11-31(28,29)15-19/h3-9,12-13,19H,10-11,14-15H2,1-2H3,(H,24,27)	455.596	C23H25N3O3S2	MADXESLRZDMEKU-UHFFFAOYSA-N				lincs	LSM-22847;	;formula	C23H25N3O3S2
chebi:83353				eliglustat tartrate		Genz-112638	bis{N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]octanamide} (2R,3R)-2,3-dihydroxysuccinic acid	O[C@H]([C@@H](O)C(O)=O)C(O)=O.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2OCCOc2c1.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2OCCOc2c1	InChI=1S/2C23H36N2O4.C4H6O6/c2*1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20;5-1(3(7)8)2(6)4(9)10/h2*10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26);1-2,5-6H,(H,7,8)(H,9,10)/t2*19-,23-;1-,2-/m111/s1	C50H78N4O14	KUBARPMUNHKBIQ-VTHUDJRQSA-N	Cerdelga	eliglustat hemitartrate	959.17270	eliglustat L-tartrate	bis{1-[(2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-2-(octanoylamino)propyl]pyrrolidinium} (2R,3R)-2,3-dihydroxysuccinate				wikipedia	Eliglustat;	;kegg	D09894;	;formula	C50H78N4O14;	;cas	928659-70-5;	;pmid	20439622	23874009	25256118	20713962	17509920	20872320	22563139	24259734	25239269	20864621;	;reaxys	21475296
chebi:91450				5-(4-amino-1-propan-2-yl-3-pyrazolo[3,4-d]pyrimidinyl)-1,3-benzoxazol-2-amine		309.326	CC(C)N1C2=C(C(=N1)C3=CC4=C(C=C3)OC(=N4)N)C(=NC=N2)N	GYLDXIAOMVERTK-UHFFFAOYSA-N	C15H15N7O	InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)				lincs	LSM-1206;	;formula	C15H15N7O
chebi:127338				(6S,7R,8S)-N-(4-fluorophenyl)-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C1[C@@H]2[C@H]([C@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F	C26H23F2N3O3	463.477	InChI=1S/C26H23F2N3O3/c27-19-8-10-21(11-9-19)29-26(34)30-13-22-25(23(15-32)31(22)24(33)14-30)17-6-4-16(5-7-17)18-2-1-3-20(28)12-18/h1-12,22-23,25,32H,13-15H2,(H,29,34)/t22-,23-,25-/m1/s1	UMFBOOTUKJSJFJ-VDKIKQQVSA-N				lincs	LSM-38897;	;formula	C26H23F2N3O3
chebi:132242				alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA-O-pNp		2288.874	YJLGXSZPKLDHAX-FGNJDDESSA-N	[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O[C@H]4[C@H](O)[C@H]([C@@H](O[C@@H]4C(O)=O)O[C@@H]5[C@H](O[C@H](O[C@H]6[C@H](O)[C@H]([C@@H](O[C@@H]6C(O)=O)O[C@@H]7[C@H](O[C@H](O[C@H]8[C@H](O)[C@H](C(O[C@@H]8C(O)=O)OC=9C=CC(=CC9)[N+]([O-])=O)O)[C@@H]([C@H]7O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]5O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]3O)NS(O)(=O)=O)COS(O)(=O)=O)O)O1)NS(O)(=O)=O)O)COS(O)(=O)=O	4-nitrophenyl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucosyl-(1->4)-2-O-sulfo-beta-D-glucuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucosyl-(1->4)-2-O-sulfo-beta-D-glucuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucosyl-(1->4)-2-O-sulfo-beta-D-glucuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucosyl-(1->4)-2-O-sulfo-D-glucosiduronic acid	C54H81N5O73S10	4-nitrophenyl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-D-glucopyranosiduronic acid	alpha-D-GlcpNS(6S)-(1->4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNS(6S)-(1->4)-beta-D-GlcpA(2S)-(1->4)-alpha-D-GlcpNS(6S)-(1->4)-beta-D-GlcpA(2S)-(1->4)-alpha-D-GlcpNS(6S)-(1->4)-beta-D-GlcpA-O-pNp	HS-14	InChI=1S/C54H81N5O73S10/c60-19-11(5-111-137(93,94)95)116-47(15(20(19)61)55-133(81,82)83)123-34-25(66)27(68)52(128-40(34)44(73)74)120-30-12(6-112-138(96,97)98)117-49(16(21(30)62)56-134(84,85)86)125-35-28(69)37(131-141(105,106)107)54(129-41(35)45(75)76)122-32-14(8-114-140(102,103)104)119-50(18(23(32)64)58-136(90,91)92)126-36-29(70)38(132-142(108,109)110)53(130-42(36)46(77)78)121-31-13(7-113-139(99,100)101)118-48(17(22(31)63)57-135(87,88)89)124-33-24(65)26(67)51(127-39(33)43(71)72)115-10-3-1-9(2-4-10)59(79)80/h1-4,11-42,47-58,60-70H,5-8H2,(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35+,36+,37-,38-,39+,40+,41+,42+,47-,48-,49-,50-,51?,52-,53-,54-/m1/s1		chebi:63436	chebi:37909		pmid	26836755;	;formula	C54H81N5O73S10
chebi:36102				(2R)-flavan		210.27110	QOLIPNRNLBQTAU-OAHLLOKOSA-N	InChI=1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2/t15-/m1/s1	(R)-3,4-dihydro-2-phenyl-2H-1-benzopyran	(2R)-2-phenyl-3,4-dihydro-2H-chromene	C1Cc2ccccc2O[C@H]1c1ccccc1	(2R)-2-phenylchromane	C15H14O		chebi:38691		reaxys	15784694;	;formula	C15H14O
chebi:115571				[3-(4-chlorophenyl)-5-(methylthio)-1,2,4-triazol-1-yl]-(2-furanyl)methanone		LPHQKRKEXZBEJK-UHFFFAOYSA-N	InChI=1S/C14H10ClN3O2S/c1-21-14-16-12(9-4-6-10(15)7-5-9)17-18(14)13(19)11-3-2-8-20-11/h2-8H,1H3	319.768	CSC1=NC(=NN1C(=O)C2=CC=CO2)C3=CC=C(C=C3)Cl	C14H10ClN3O2S				lincs	LSM-27028;	;formula	C14H10ClN3O2S
chebi:126515				3-cyclohexyl-1-[[(2S,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C25H40N4O4	InChI=1S/C25H40N4O4/c1-17-14-29(18(2)16-30)24(31)21-13-20(27(3)4)11-12-22(21)33-23(17)15-28(5)25(32)26-19-9-7-6-8-10-19/h11-13,17-19,23,30H,6-10,14-16H2,1-5H3,(H,26,32)/t17-,18+,23-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	AMJJCKBOWHOXQT-IEGUWTFLSA-N	460.610		chebi:23665		lincs	LSM-38079;	;formula	C25H40N4O4
chebi:64250				tunicamycin B2		(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-13-methyltetradec-2-enamide	MEYZYGMYMLNUHJ-DIRMKAHISA-N	tunicamycin V	[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	tunicamycin A	C38H62N4O16	830.91610	(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(13-methyltetradec-2-enamido)-beta-D-galactopyranos-6-yl]uridine	InChI=1S/C38H62N4O16/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h12,14-16,19,21-23,26-37,43,45,48-53H,4-11,13,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)/b14-12+/t21-,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1		chebi:33838		reaxys	5711197;	;formula	C38H62N4O16;	;pmid	7061468
chebi:127979				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		QYOWCAGNJDGPGP-GOFIJKOKSA-N	InChI=1S/C34H39N5O4/c1-23-19-39(24(2)22-40)33(41)18-27-17-28(36-34(42)37-30-10-6-8-26-7-4-5-9-29(26)30)11-12-31(27)43-32(23)21-38(3)20-25-13-15-35-16-14-25/h4-17,23-24,32,40H,18-22H2,1-3H3,(H2,36,37,42)/t23-,24-,32-/m1/s1	C34H39N5O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC=NC=C5)[C@H](C)CO	581.706				lincs	LSM-39535;	;formula	C34H39N5O4
chebi:107438				2-[4-[(4-cyclopentyloxyphenyl)methyl]-1-propan-2-yl-2-piperazinyl]ethanol		C21H34N2O2	DMBISELTKYZNPI-UHFFFAOYSA-N	346.508	InChI=1S/C21H34N2O2/c1-17(2)23-13-12-22(16-19(23)11-14-24)15-18-7-9-21(10-8-18)25-20-5-3-4-6-20/h7-10,17,19-20,24H,3-6,11-16H2,1-2H3	CC(C)N1CCN(CC1CCO)CC2=CC=C(C=C2)OC3CCCC3				lincs	LSM-18793;	;formula	C21H34N2O2
chebi:6790				metalaxyl		Metalaxyl	D,L-N-(2,6-dimethylphenyl)-N-(2'-methoxyacetyl)alaninate de methyle	(RS)-metalaxyl	methyl N-(2-methoxyacetyl)-N-(2,6-xylyl)-DL-alaninate	(+-)-metalaxyl	C15H21NO4	methyl 2-[(methoxyacetyl)-2,6-dimethylanilino]propanoate	methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-DL-alaninate	rac-methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate	rac-metalaxyl	N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-alanine methyl ester				wikipedia	Metalaxyl;	;pesticides	metalaxyl;	;kegg	C10947;	;hmdb	HMDB31802;	;formula	C15H21NO4;	;cas	57837-19-1;	;patent	US4151299	DE2515091;	;pmid	25044468	23452208	24302540	15620255	24174372	24080002	23768319	23277323	23635317	24791955	21315406	23242257	23722178;	;reaxys	2947777
chebi:95083				7-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-1-[(1R)-1-(2-pyridinyl)ethyl]-3H-imidazo[4,5-c]quinolin-2-one		InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1	CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC4=C3N(C(=O)N4)[C@H](C)C5=CC=CC=N5)OC	VUVUVNZRUGEAHB-CYBMUJFWSA-N	415.445	C23H21N5O3				lincs	LSM-6335;	;formula	C23H21N5O3
chebi:97688				2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		C1C[C@H]([C@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)CC3=CC=CC=N3	GUCCOCGWZUYAMY-VAMGGRTRSA-N	412.483	InChI=1S/C22H28N4O4/c27-15-20-19(26-22(29)13-17-3-1-2-9-24-17)5-4-18(30-20)14-21(28)25-12-8-16-6-10-23-11-7-16/h1-3,6-7,9-11,18-20,27H,4-5,8,12-15H2,(H,25,28)(H,26,29)/t18-,19-,20-/m1/s1	C22H28N4O4				lincs	LSM-9067;	;formula	C22H28N4O4
chebi:47750				4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one		InChI=1S/C25H27ClN4O3S/c26-22-3-1-21-16-24(4-2-20(21)15-22)34(32,33)30-14-13-29(25(31)18-30)17-19-7-11-28(12-8-19)23-5-9-27-10-6-23/h1-6,9-10,15-16,19H,7-8,11-14,17-18H2	499.02574	4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one	[H]c1nc([H])c([H])c(c1[H])N1C([H])([H])C([H])([H])C([H])(C([H])([H])N2C(=O)C([H])([H])N(C([H])([H])C2([H])[H])S(=O)(=O)c2c([H])c([H])c3c([H])c(Cl)c([H])c([H])c3c2[H])C([H])([H])C1([H])[H]	C25H27ClN4O3S	4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE	BKWIJYNQPXKNMH-UHFFFAOYSA-N		chebi:46918		pdbechem	XMI;	;formula	C25H27ClN4O3S
chebi:70380				Xerophilusin H		UDOQTYDWKGQXFY-ADBZDOHZSA-N	[H][C@@]12CC[C@H]3C[C@]1(C(=O)C3=C)[C@@]1(O)OC[C@]22[C@H](O)CC[C@@](C)(COC(C)=O)[C@@]2([H])[C@@H]1O	(1beta,5beta,6beta,7alpha,8alpha,9beta,10alpha)-1,6,7-Trihydroxy-15-oxo-7,20-epoxykaur-16-en-18-yl acetate	C22H30O7	InChI=1S/C22H30O7/c1-11-13-4-5-14-20-10-29-22(27,21(14,8-13)17(11)25)18(26)16(20)19(3,7-6-15(20)24)9-28-12(2)23/h13-16,18,24,26-27H,1,4-10H2,2-3H3/t13?,14-,15+,16+,18-,19-,20+,21-,22-/m0/s1	406.46940				pmid	20949916;	;formula	C22H30O7
chebi:116245				1-(4-nitrophenyl)-N-[4-(2-pyridinyl)-1-piperazinyl]ethanimine		QFCSRGFPAOMMAE-UHFFFAOYSA-N	InChI=1S/C17H19N5O2/c1-14(15-5-7-16(8-6-15)22(23)24)19-21-12-10-20(11-13-21)17-4-2-3-9-18-17/h2-9H,10-13H2,1H3	CC(=NN1CCN(CC1)C2=CC=CC=N2)C3=CC=C(C=C3)[N+](=O)[O-]	325.366	C17H19N5O2				lincs	LSM-27700;	;formula	C17H19N5O2
chebi:3606				Chloramphenicol succinate		C15H16Cl2N2O8	Chloramphenicol succinate	423.20200				cas	3544-94-3;	;pdbechem	CL8;	;kegg	C13962	C11727	D02185	D07675;	;formula	C15H16Cl2N2O8
chebi:93611				4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid		InChI=1S/C16H12N2O4/c1-21-13-8-6-11(7-9-13)15-17-14(18-22-15)10-2-4-12(5-3-10)16(19)20/h2-9H,1H3,(H,19,20)	296.278	YJTODMGESCYDSI-UHFFFAOYSA-N	C16H12N2O4	COC1=CC=C(C=C1)C2=NC(=NO2)C3=CC=C(C=C3)C(=O)O				lincs	LSM-4070;	;formula	C16H12N2O4
chebi:113535				2,4-dihydroxy-6-methylbenzoic acid ethyl ester		UQSRXQMIXSZGLA-UHFFFAOYSA-N	CCOC(=O)C1=C(C=C(C=C1C)O)O	InChI=1S/C10H12O4/c1-3-14-10(13)9-6(2)4-7(11)5-8(9)12/h4-5,11-12H,3H2,1-2H3	196.200	C10H12O4		chebi:79323		lincs	LSM-24950;	;formula	C10H12O4
chebi:32450				D-cysteinate(2-)		C3H5NO2S	D-cysteinate(2-)	InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m1/s1	D-cysteinate	119.14334	N[C@H](C[S-])C([O-])=O	XUJNEKJLAYXESH-UWTATZPHSA-L	D-cysteine dianion	(2S)-2-amino-3-sulfidopropanoate		chebi:32457		gmelin	1342792;	;formula	C3H5NO2S
chebi:123573				1-(3,5-dichlorophenyl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]urea		WAMQJZQECGGADK-YQVWRLOYSA-N	CC(C)C1=CN(N=N1)CC[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)NC3=CC(=CC(=C3)Cl)Cl	456.367	C20H27Cl2N5O3	InChI=1S/C20H27Cl2N5O3/c1-12(2)18-10-27(26-25-18)6-5-16-3-4-17(19(11-28)30-16)24-20(29)23-15-8-13(21)7-14(22)9-15/h7-10,12,16-17,19,28H,3-6,11H2,1-2H3,(H2,23,24,29)/t16-,17+,19+/m0/s1				lincs	LSM-35015;	;formula	C20H27Cl2N5O3
chebi:107063				6-bromo-2-(1-pyrrolidinyl)-1,3-benzothiazole		C1CCN(C1)C2=NC3=C(S2)C=C(C=C3)Br	283.188	C11H11BrN2S	AYAVCCOKMKNKNY-UHFFFAOYSA-N	InChI=1S/C11H11BrN2S/c12-8-3-4-9-10(7-8)15-11(13-9)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2				lincs	LSM-18417;	;formula	C11H11BrN2S
chebi:26773				stigmastane		InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23?,24+,25-,26+,27+,28+,29-/m1/s1	400.72318	C29H52	stigmastane	GKBHKNPLNHLYHT-LWQAOISPSA-N	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C				beilstein	8170826;	;formula	C29H52;	;lipid_maps_instance	LMST01040000
chebi:91008		chebi:132920		3-cis-hydroxy-beta,epsilon-caroten-3'-one		(3'R,6R,13cis,15cis)-3'-hydroxy-4,5-didehydro-5,6-dihydro-beta,beta-caroten-3-one	C1(C[C@@H](CC(=C1/C=C/C(=C/C=C/C(=C/C=C\\C=C(/C=C/C=C(/C=C/[C@@H]2C(C)(CC(C=C2C)=O)C)\\C)\\C)/C)/C)C)O)(C)C	OABQIJAIRYEICK-UEJMDPRYSA-N	InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,36-37,42H,26-28H2,1-10H3/b12-11-,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t36-,37+/m1/s1	C40H54O2	566.857		chebi:51689	chebi:35681		cas	143167-27-5;	;hmdb	HMDB02890;	;formula	C40H54O2
chebi:31359				carminomycin		InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16-,21+,26-/m0/s1	XREUEWVEMYWFFA-CSKJXFQVSA-N	513.49330	Karminomycin	(1S,3S)-3-acetyl-3,5,10,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside	carubicin	CCRIS 961	O-Demethyldaunomycin	C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(C)=O	C26H27NO10		chebi:25830	chebi:51286		kegg	C12432;	;formula	C26H27NO10;	;cas	39472-31-6;	;patent	US2006100421	WO2006104668;	;pmid	1037188	21199801	677842	210711	1101812	411416	6582798	3631931	6546298	883801	677854	79334	350145	798543	1037187	999239	677851	6943332	1020945	629523	911158	1020931	334058	883808;	;metacyc	CPD-15734;	;reaxys	1674904
chebi:110434				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		COC1=CC=C(C=C1)CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C	InChI=1S/C23H28N2O7S/c1-30-16-6-3-14(4-7-16)12-24-22(27)11-17-10-19-18-9-15(25-33(2,28)29)5-8-20(18)32-23(19)21(13-26)31-17/h3-9,17,19,21,23,25-26H,10-13H2,1-2H3,(H,24,27)/t17-,19+,21+,23-/m1/s1	C23H28N2O7S	476.545	QYXXDFPSNSEWLS-QXPQREGVSA-N		chebi:35358		lincs	LSM-21881;	;formula	C23H28N2O7S
chebi:49208				(R)-beta-himachalene		InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3/t14-/m0/s1	(+)-2,4abeta,5,6,7,8-hexahydro-3,5,5,9-tetramethyl-1H-benzocycloheptene	beta-himachalene	himachal-1(11),4-diene	[H][C@]12C=C(C)CCC1=C(C)CCCC2(C)C	LCOSCMLXPAQCLQ-AWEZNQCLSA-N	(4aR)-3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene	(R)-2,4a,5,6,7,8-hexahydro-3,5,5,9-tetramethyl-1H-benzocycloheptene	C15H24	204.35106		chebi:49210		cas	1461-03-6;	;beilstein	1938542;	;reaxys	1938542;	;formula	C15H24
chebi:128589				(1S,2aS,8bS)-N-(2,5-difluorophenyl)-1-(hydroxymethyl)-2-(2-methoxy-1-oxoethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		InChI=1S/C21H21F2N3O4/c1-30-11-19(28)26-17-9-25(21(29)24-15-8-12(22)6-7-14(15)23)16-5-3-2-4-13(16)20(17)18(26)10-27/h2-8,17-18,20,27H,9-11H2,1H3,(H,24,29)/t17-,18-,20+/m1/s1	417.407	C21H21F2N3O4	COCC(=O)N1[C@@H]2CN(C3=CC=CC=C3[C@@H]2[C@H]1CO)C(=O)NC4=C(C=CC(=C4)F)F	VUMKAXCAFCSXAP-GGPKGHCWSA-N				lincs	LSM-40143;	;formula	C21H21F2N3O4
chebi:116043				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C	NCNZCRGMWPPFEB-CLCXKQKWSA-N	InChI=1S/C21H33N3O6S/c1-7-20(25)24-11-14(2)19(29-5)12-23(4)21(26)17-9-8-16(22-31(6,27)28)10-18(17)30-13-15(24)3/h8-10,14-15,19,22H,7,11-13H2,1-6H3/t14-,15-,19+/m1/s1	C21H33N3O6S	455.570		chebi:24995		lincs	LSM-27499;	;formula	C21H33N3O6S
chebi:35383				allarate(1-)		C6H9O8	hydrogen allarate		chebi:35695	chebi:48915		formula	C6H9O8
chebi:60874				phenylacetylglycine(1-)		C10H10NO3	[(phenylacetyl)amino]acetate	InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)/p-1	UTYVDVLMYQPLQB-UHFFFAOYSA-M	[O-]C(=O)CNC(=O)Cc1ccccc1	phenylacetylglycine anion	phenylacetylglycine	phenylacetylglycinate	[(phenylacetyl)amino]acetic acid anion	192.19130		chebi:35757		pmid	457678;	;formula	C10H10NO3;	;metacyc	CPD-11715
chebi:15639		chebi:12126	chebi:18603	chebi:2056		5-formimidoyltetrahydrofolic acid		[H]C(=N)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12	InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/t12-,13-/m0/s1	N-(5-formimidoyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid	5-Formimidoyltetrahydrofolate	YCWUVLPMLLBDCU-STQMWFEESA-N	5-Formiminotetrahydrofolate	(6R)-5-formiminotetrahydrofolate	472.45460	5-formiminotetrahydrofolate	C20H24N8O6	[(6S)-5-formimidoyl-5,6,7,8-tetrahydropteroyl]glutamate	N-[4-({[(6S)-2-amino-5-formimidoyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid		chebi:24085		kegg	C00664;	;formula	C20H24N8O6
chebi:6375				lansoprazole		Lanzopral	MJIHNNLFOKEZEW-UHFFFAOYSA-N	369.36259	lansoprazol	lansoprazolum	Monolitum	Ogastro	Prevacid	Bamalite	Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1	AG 1749	Lanzol	Lanzul	Opiren	InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)	Limpidex	2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfinyl)-1H-benzimidazole	C16H14F3N3O2S				wikipedia	Lansoprazole;	;cas	103577-45-3;	;lincs	LSM-5064;	;kegg	D00355;	;formula	C16H14F3N3O2S;	;patent	US4628098	EP174726;	;beilstein	4333393;	;drugbank	DB00448
chebi:133424				Delta-12-Prostaglandin J2 (1-)		TUXFWOHFPFBNEJ-GJGHEGAFSA-M	333.443	InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/p-1/b7-4-,18-14+/t16-,17-/m0/s1	C20H29O4	C1=CC(/C(/[C@H]1C/C=C\\CCCC([O-])=O)=C/C[C@H](CCCCC)O)=O				formula	C20H29O4
chebi:102935				2-[(2R,4aS,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide		CCNC(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@H](CC[C@@H](O3)CC(=O)N[C@@H](C)C4=CC=CC=C4)N(C2=O)C	YBRLGVDHYMUGPQ-ZDUIBRFZSA-N	InChI=1S/C27H34N4O5/c1-4-28-27(34)30-19-10-13-23-21(14-19)26(33)31(3)22-12-11-20(36-24(22)16-35-23)15-25(32)29-17(2)18-8-6-5-7-9-18/h5-10,13-14,17,20,22,24H,4,11-12,15-16H2,1-3H3,(H,29,32)(H2,28,30,34)/t17-,20+,22-,24-/m0/s1	C27H34N4O5	494.584		chebi:35618		lincs	LSM-14281;	;formula	C27H34N4O5
chebi:27532		chebi:4051	chebi:23510		L-cysteine thioether		L-cysteine thioethers	cysteine thioether		chebi:16385	chebi:47910		
chebi:128118				1,3-benzodioxol-5-yl-[(1S)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		489.564	LTJLBXWGPUFOHD-JOCHJYFZSA-N	C28H31N3O5	InChI=1S/C28H31N3O5/c1-29-21-10-19(34-2)6-7-20(21)25-26(29)22(12-32)30(11-17-3-4-17)13-28(25)14-31(15-28)27(33)18-5-8-23-24(9-18)36-16-35-23/h5-10,17,22,32H,3-4,11-16H2,1-2H3/t22-/m1/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)C5=CC6=C(C=C5)OCO6)CC7CC7)CO				lincs	LSM-39674;	;formula	C28H31N3O5
chebi:117949				2-[(2S,5R,6R)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(4-phenylphenyl)acetamide		C26H30N4O5	InChI=1S/C26H30N4O5/c1-16-25(17(2)35-30-16)29-26(33)28-22-13-12-21(34-23(22)15-31)14-24(32)27-20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,21-23,31H,12-15H2,1-2H3,(H,27,32)(H2,28,29,33)/t21-,22+,23-/m0/s1	478.541	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	HUTGYGSTODGUGG-ZRBLBEILSA-N				lincs	LSM-29398;	;formula	C26H30N4O5
chebi:129013				(1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(2-pyridinylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C29H30FN5O3/c1-33-24-13-22(38-2)10-11-23(24)26-27(33)25(15-36)35(28(37)32-20-8-6-19(30)7-9-20)18-29(26)16-34(17-29)14-21-5-3-4-12-31-21/h3-13,25,36H,14-18H2,1-2H3,(H,32,37)/t25-/m0/s1	FBBSFHIVEPJTOP-VWLOTQADSA-N	515.580	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)CC5=CC=CC=N5)C(=O)NC6=CC=C(C=C6)F)CO	C29H30FN5O3				lincs	LSM-40565;	;formula	C29H30FN5O3
chebi:89618		chebi:133666		1-oleoyl-2-[(8Z,11Z,14Z)-icosatrienoyl]-sn-glycero-3-phosphocholine		1-[(9Z)-octadecenoyl]-2-[(8Z,11Z,14Z)-icosatrienoyl]-sn-glycero-3-phosphocholine	1-oleoyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine	1-(9Z-octadecenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-glycero-3-phosphocholine	P(OC[C@@H](COC(CCCCCCC/C=C\\CCCCCCCC)=O)OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(=O)(OCC[N+](C)(C)C)[O-]	1-oleoyl-2-dihomolinolenoyl-GPC (18:1/20:3)	C46H84NO8P	GPC(18:1/20:3)	(2R)-2-{[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy}-3-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	HLJHXSCXSDXLNW-OHDHZNPQSA-N	810.137	InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20-22,24-25,27,44H,6-13,15,17-19,23,26,28-43H2,1-5H3/b16-14-,22-20-,24-21-,27-25-/t44-/m1/s1	1-oleoyl-2-dihomolinolenoyl-GPC	1-[(9Z)-octadecenoyl]-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine		chebi:64526		hmdb	HMDB08113;	;pmid	24023812;	;formula	C46H84NO8P;	;lipid_maps_instance	LMGP01011609
chebi:133057				tauro-beta-muricholic acid		N-(3alpha,6beta,7beta-trihydroxy-5beta-cholan-24-oyl)-taurine	XSOLDPYUICCHJX-UZUDEGBHSA-N	Tauro-b-muricholic acid	2-[(3alpha,6beta,7beta-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethane-1-sulfonic acid	Tauromuricholic acid	InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1	2-{[(3alpha,5beta,6beta,7beta)-3,6,7-trihydroxy-24-oxocholan-24-yl]amino}ethane-1-sulfonic acid	beta-tauromuricholic acid	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H]([C@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@@]4([C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])[H])C)[H])C	tauro-beta-Muricholic acid	515.705	C26H45NO7S		chebi:36835	chebi:29347		cas	25696-60-0;	;hmdb	HMDB00932;	;formula	C26H45NO7S;	;lipid_maps_instance	LMST05040012;	;metacyc	CPD-18800;	;reaxys	6020275;	;pmid	23395169	6825837
chebi:83681				(S)-metolachlor ESA		329.41200	C15H23NO5S	2-{(2-ethyl-6-methylphenyl)[(2S)-1-methoxypropan-2-yl]amino}-2-oxoethanesulfonic acid	CIGKZVUEZXGYSV-LBPRGKRZSA-N	CCc1cccc(C)c1N([C@@H](C)COC)C(=O)CS(O)(=O)=O	InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)/t12-/m0/s1		chebi:83679		reaxys	8504164;	;formula	C15H23NO5S
chebi:38969				(-)-calycanthidine		(3aS,3a'S,8aR,8a'S)-1,1',8-trimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole	GSQUXSFTXJRLQJ-WBADGQHESA-N	InChI=1S/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3/t20-,21+,22+,23+/m0/s1	360.49538	[H][C@@]12Nc3ccccc3[C@@]1(CCN2C)[C@@]12CCN(C)[C@]1([H])N(C)c1ccccc21	C23H28N4		chebi:38970		beilstein	1230026;	;formula	C23H28N4
chebi:73402				Arg-Phe-Phe-Cys		R-F-F-C	RYAOESLKINBXFH-CMOCDZPBSA-N	C27H37N7O5S	RFFC	L-Arg-L-Phe-L-Phe-L-Cys	InChI=1S/C27H37N7O5S/c28-19(12-7-13-31-27(29)30)23(35)32-20(14-17-8-3-1-4-9-17)24(36)33-21(15-18-10-5-2-6-11-18)25(37)34-22(16-40)26(38)39/h1-6,8-11,19-22,40H,7,12-16,28H2,(H,32,35)(H,33,36)(H,34,37)(H,38,39)(H4,29,30,31)/t19-,20-,21-,22-/m0/s1	L-arginyl-L-phenylalanyl-L-phenylalanyl-L-cysteine	N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(O)=O	571.69200		chebi:48030		formula	C27H37N7O5S
chebi:70900				N-(2-hydroxyicosatetraenoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine		N-(2-hydroxyeicosatetraenoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C42H77N2O7P	753.045		chebi:70775		formula	C42H77N2O7P
chebi:7383				N3-Metyladenine		C6H9N5	ICMSBKUUXMDWAQ-UHFFFAOYSA-N	CN1C=NC(N)c2nc[nH]c12	InChI=1S/C6H9N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3,5H,7H2,1H3,(H,8,9)	N3-Metyladenine	151.169				kegg	C05026;	;formula	C6H9N5
chebi:81486				Sphondin		C12H8O4	DLCJNIBLOSKIQW-UHFFFAOYSA-N	InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3	COc1cc2ccc(=O)oc2c2ccoc12	216.18950				cas	483-66-9;	;lincs	LSM-20961;	;kegg	C18081;	;formula	C12H8O4
chebi:78719				S. flexneri serotype 6 O-polysaccharide (O factor 9-positive)		[2)-alpha-L-Rha(III)p3/4Ac-(1->2)-alpha-L-Rha(II)p-(1->4)-beta-D-GalpA-(1->3)-beta-D-GalpNAc-(1->]n	[2)-alpha-L-Rha(III)3/4Ac-(1->2)-alpha-L-Rha(II)-(1->4)-beta-D-GalA-(1->3)-beta-D-GalNAc-(1->]n	(C30H45NO21)nH2O				pmid	22724405	381001	24671799;	;formula	(C30H45NO21)nH2O
chebi:94639				(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione		507.685	C27H41NO6S	C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C	QXRSDHAAWVKZLJ-DIZZFTFVSA-N	InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/t15-,17+,20-,21-,22-,24-,27+/m0/s1		chebi:60831		lincs	LSM-5600;	;formula	C27H41NO6S
chebi:47487				1-\{2-[(4-chlorophenyl)amino]-2-oxoethyl\}-N-(1-isopropylpiperidin-4-yl)-1H-indole-2-carboxamide		452.97622	1-{2-[(4-chlorophenyl)amino]-2-oxoethyl}-N-(1-isopropylpiperidin-4-yl)-1H-indole-2-carboxamide	[H]N(c1c([H])c([H])c(Cl)c([H])c1[H])C(=O)C([H])([H])n1c(c([H])c2c([H])c([H])c([H])c([H])c12)C(=O)N([H])C1([H])C([H])([H])C([H])([H])N(C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]	C25H29ClN4O2	1-{2-[(4-chlorophenyl)amino]-2-oxoethyl}-N-[1-(1-methylethyl)piperidin-4-yl]-1H-indole-2-carboxamide	BDLMBQRBNPDCSS-UHFFFAOYSA-N	InChI=1S/C25H29ClN4O2/c1-17(2)29-13-11-21(12-14-29)28-25(32)23-15-18-5-3-4-6-22(18)30(23)16-24(31)27-20-9-7-19(26)8-10-20/h3-10,15,17,21H,11-14,16H2,1-2H3,(H,27,31)(H,28,32)		chebi:46921	chebi:48613		pdbechem	IIE;	;formula	C25H29ClN4O2
chebi:36815				5-methoxyvalerophenone O-(2-aminoethyl)oxime		5-methoxyvalerophenone O-(2-aminoethyl)oximes		chebi:36816		
chebi:50428				indophenol		C12H9NO2	N-(4-Hydroxyphenyl)-p-benzoquinone monoimine	4-[(4-hydroxyphenyl)imino]cyclohexa-2,5-dien-1-one	InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H	199.20540	Oc1ccc(cc1)N=C1C=CC(=O)C=C1	RSAZYXZUJROYKR-UHFFFAOYSA-N	Benzenoneindophenol		chebi:50193		cas	500-85-6;	;wikipedia	Indophenol;	;reaxys	2095656;	;formula	C12H9NO2
chebi:15425		chebi:12883	chebi:14888	chebi:8437	chebi:44967		proclavaminic acid		(2S,3R)-5-amino-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoic acid	5-AMINO-3-HYDROXY-2-(2-OXO-AZETIDIN-1-YL)-PENTANOIC ACID	5-amino-2,4,5-trideoxy-2-(2-oxoazetidin-1-yl)-D-threo-pentonic acid	NCC[C@@H](O)[C@H](N1CCC1=O)C(O)=O	NMCINKPVAOXDJH-VDTYLAMSSA-N	InChI=1S/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1	Proclavaminic acid	202.20784	5-amino-2,4,5-trideoxy-2-(2-oxo-1-azetidinyl)-D-threo-pentonic acid	C8H14N2O4	proclavaminic acid	Proclavaminate		chebi:25384		beilstein	3651348;	;pdbechem	PCV;	;kegg	C06658;	;formula	C8H14N2O4;	;cas	112240-59-2;	;reaxys	3651348
chebi:38928				6-(methylthio)-1,3,5-triazine-2,4-diamine		SFPNVVXUUHYBQW-UHFFFAOYSA-N	6-(methylthio)-1,3,5-triazine-2,4-diamine	InChI=1S/C4H7N5S/c1-10-4-8-2(5)7-3(6)9-4/h1H3,(H4,5,6,7,8,9)	6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine	C4H7N5S	CSc1nc(N)nc(N)n1	157.19808				cas	5397-01-3;	;beilstein	6402;	;formula	C4H7N5S
chebi:78147				fatty alcohol 18:1		fatty alcohol 18:1	C18H36O	O[*]	268.47780		chebi:24026		formula	C18H36O
chebi:68822				methylphosphonate(2-)		CH3O3P	YACKEPLHDIMKIO-UHFFFAOYSA-L	InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)/p-2	94.00650	methylphosphonate	methylphosphonate dianion	CP([O-])([O-])=O		chebi:71285		reaxys	3903770;	;formula	CH3O3P
chebi:80545				Indolylmethyl-desulfoglucosinolate		InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16+/m1/s1	CWNIQCOMWQROPA-PIAXYHQTSA-N	368.40500	OC[C@H]1O[C@@H](S\\C(Cc2c[nH]c3ccccc23)=N/O)[C@H](O)[C@@H](O)[C@@H]1O	C16H20N2O6S				kegg	C16517;	;formula	C16H20N2O6S
chebi:2229				6-phospho-2-dehydro-D-gluconic acid		O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)C(O)=O	2-Dehydro-D-gluconate 6-phosphate	InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+/m1/s1	6-O-phosphono-D-fructosonic acid	6-Phospho-2-dehydro-D-gluconate	ZKUSPPOKDDRMIU-JJYYJPOSSA-N	6-O-phosphono-D-arabino-hex-2-ulosonic acid	274.11930	C6H11O10P				kegg	C01218;	;metacyc	CPD-339;	;formula	C6H11O10P;	;reaxys	26019655
chebi:118424				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]urea		C19H28N4O5	CC1=C(C(=NO1)C)NC(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)N3CCCCC3	InChI=1S/C19H28N4O5/c1-12-18(13(2)28-22-12)21-19(26)20-15-7-6-14(27-16(15)11-24)10-17(25)23-8-4-3-5-9-23/h6-7,14-16,24H,3-5,8-11H2,1-2H3,(H2,20,21,26)/t14-,15+,16+/m1/s1	VMTZMCYUUHONMK-PMPSAXMXSA-N	392.450				lincs	LSM-29873;	;formula	C19H28N4O5
chebi:120056				2-(1-iminoethyl)-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]thio]-3-oxobutanenitrile		JTHSAOIOQHKUAK-UHFFFAOYSA-N	345.445	C15H15N5OS2	InChI=1S/C15H15N5OS2/c1-9-4-3-5-11(6-9)18-14-19-20-15(23-14)22-8-13(21)12(7-16)10(2)17/h3-6,12,17H,8H2,1-2H3,(H,18,19)	CC1=CC(=CC=C1)NC2=NN=C(S2)SCC(=O)C(C#N)C(=N)C		chebi:35683		lincs	LSM-31499;	;formula	C15H15N5OS2
chebi:62924				3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate		819.99510	C6H20O30P8	InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4-,5+,6-/m0/s1	HHQOOERQSFJGEP-ZSIQDKGESA-N	OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@H]1OP(O)(O)=O	1,2,4,6-tetrakis-O-phosphono-1D-myo-inositol 3,5-bis[trihydrogen (diphosphate)]	3,5-(PP)2-IP4	(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]		chebi:14178		formula	C6H20O30P8
chebi:74929				aclacinomycin Y(1+)		InChI=1S/C42H51NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-14,18-20,24,27-31,35,39-40,45-46,49,51H,8,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1	ADCDIHNCUQOKFP-SVEJIMAYSA-O	810.86000	C42H52NO15	(1S,3R,4R)-3-ethyl-3,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]-alpha-L-lyxo-hexopyranosyl}-3-(dimethylazaniumyl)-alpha-L-lyxo-hexopyranoside	CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@@H](C)C(=O)C=C4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC				pmid	17395717;	;formula	C42H52NO15;	;metacyc	CPD-15529
chebi:28955		chebi:19675	chebi:42274	chebi:1187		2-methoxy-17beta-estradiol		2-Hydroxyestradol 2-methyl ether	1,3,5(10)-ESTRATRIEN-2,3,17-BETA-TRIOL 2-METHYL ETHER	2-methoxyestra-1,3,5(10)-triene-3,17beta-diol	Panzem	2-methoxyestradiol	302.40794	C19H26O3	InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1	2-Methoxyestradiol-17beta	CQOQDQWUFQDJMK-SSTWWWIQSA-N	[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(OC)cc21				kegg	C05302;	;formula	C19H26O3;	;lipid_maps_instance	LMST02010035;	;cas	362-07-2;	;patent	JP2005270658	CA2499254	US2009104246	CN1672746;	;pmid	20960192	19577796	16828472	20499131	12543804	9018099	16969706	19228747	18566218;	;reaxys	3147966
chebi:58363				oxamate		oxamate	C2H2NO3	InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)/p-1	NC(=O)C([O-])=O	88.04220	carbamoylformate	amino(oxo)acetate	SOWBFZRMHSNYGE-UHFFFAOYSA-M		chebi:35757		beilstein	3903880;	;gmelin	217631;	;formula	C2H2NO3
chebi:31461				dehydrorabelomycin		PQVIKROZFPIERS-UHFFFAOYSA-N	C19H12O5	320.29558	Dehydrorabelomycin	InChI=1S/C19H12O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-7,20-22H,1H3	Cc1cc(O)c2c3C(=O)c4cccc(O)c4C(=O)c3c(O)cc2c1	1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione				kegg	C12390;	;knapsack	C00015999;	;pmid	2925509;	;formula	C19H12O5
chebi:74768				aluminium sulfate (anhydrous)		342.15100	aluminum sulfate (2:3)	aluminium(III) sulfate	dialuminium trisulfate	sulfatodialuminium disulfate	aluminum sulfate anhydrous	InChI=1S/2Al.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6	[Al+3].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O	Al2(SO4)3	sulfuric acid, aluminum salt (3:2)	alum	sulfuric acid, aluminium salt (3:2)	aluminum(III) sulfate	aluminium sulfate (2:3)	aluminum sulfate	dialuminum trisulfate	aluminium sulfate (anh.)	DIZPMCHEQGEION-UHFFFAOYSA-H	Al2O12S3	sulfatodialuminum disulfate	aluminium sesquisulfate	aluminium sulfate anhydrous	aluminium sulfate (anhydrous)				cas	10043-01-3;	;formula	Al2O12S3
chebi:109156				1-[(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)-5-tetrazolyl]methyl]-2,3-dihydroindole		VNXRYQGUOXLTPJ-UHFFFAOYSA-N	C21H25N5O3	InChI=1S/C21H25N5O3/c1-27-13-12-26-21(22-23-24-26)20(16-8-9-18(28-2)19(14-16)29-3)25-11-10-15-6-4-5-7-17(15)25/h4-9,14,20H,10-13H2,1-3H3	395.456	COCCN1C(=NN=N1)C(C2=CC(=C(C=C2)OC)OC)N3CCC4=CC=CC=C43		chebi:51681		lincs	LSM-20553;	;formula	C21H25N5O3
chebi:53286				poly(sodium 4-vinylbenzoate)		PNaVBA	poly(sodium-4-vinylbenzoate)	(C9H7NaO2)n				formula	(C9H7NaO2)n
chebi:99536				2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		QQFBCVYCCQBHCE-YALMDMJRSA-N	422.518	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)N4CCC5=CC=CC=C5C4	C25H30N2O4	InChI=1S/C25H30N2O4/c1-26(2)18-7-8-22-20(11-18)21-12-19(30-23(15-28)25(21)31-22)13-24(29)27-10-9-16-5-3-4-6-17(16)14-27/h3-8,11,19,21,23,25,28H,9-10,12-15H2,1-2H3/t19-,21-,23-,25+/m0/s1				lincs	LSM-10915;	;formula	C25H30N2O4
chebi:113602				(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	494.455	InChI=1S/C25H33Cl2N3O3/c1-16-12-30(17(2)15-31)25(32)20-11-19(28(3)4)7-9-23(20)33-24(16)14-29(5)13-18-6-8-21(26)22(27)10-18/h6-11,16-17,24,31H,12-15H2,1-5H3/t16-,17+,24-/m1/s1	QSGCCBXTIZPHMD-XVTZWQNCSA-N	C25H33Cl2N3O3		chebi:23697		lincs	LSM-25034;	;formula	C25H33Cl2N3O3
chebi:85016				N-henicosanoylsphinganine-1-phosphocholine		775.17690	RKFZWGKFJRROLE-WZYYJWNZSA-N	CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC	SM (d18:0/21:0)	(2S,3R)-2-(henicosanoylamino)-3-hydroxyoctadecyl 2-(trimethylammonio)ethyl phosphate	C44H91N2O6P	InChI=1S/C44H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-25-19-17-15-13-11-9-7-2/h42-43,47H,6-41H2,1-5H3,(H-,45,48,49,50)/t42-,43+/m0/s1		chebi:67090		formula	C44H91N2O6P
chebi:34205				2,2',4,5-tetrachlorobiphenyl		291.98800	Clc1ccccc1-c1cc(Cl)c(Cl)cc1Cl	XBTHILIDLBPRPM-UHFFFAOYSA-N	2,2',4,5-tetrachlorodiphenyl	InChI=1S/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-11(15)12(16)6-10(8)14/h1-6H	2,2',4,5-Tetrachlorobiphenyl	C12H6Cl4	2,2',4,5-tetrachloro-1,1'-biphenyl	PCB 48		chebi:36720	chebi:27096		beilstein	6401616;	;cas	70362-47-9;	;kegg	C14360;	;formula	C12H6Cl4
chebi:55348				morphine hydrochloride trihydrate		17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol hydrochloride trihydrate	Cl.[H]O[H].[H]O[H].[H]O[H].[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45	17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol--water (1/3)	C17H26ClNO6	InChI=1S/C17H19NO3.ClH.3H2O/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;;;;/h2-5,10-11,13,16,19-20H,6-8H2,1H3;1H;3*1H2/t10-,11+,13-,16-,17-;;;;/m0..../s1	375.84400	XELXKCKNPPSFNN-BJWPBXOKSA-N	C17H19NO3.3H2O.HCl				cas	6055-06-7;	;kegg	D02271;	;formula	C17H26ClNO6	C17H19NO3.3H2O.HCl
chebi:129986				[(3aR,4S,9bR)-1-[(2-methoxyphenyl)methyl]-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		C28H28N2O2	COC1=CC=CC=C1CN2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C#CC5=CC=CC=C5)N[C@@H]3CO	MENQJJQMXIRPEC-KODFZCBSSA-N	InChI=1S/C28H28N2O2/c1-32-27-10-6-5-9-22(27)18-30-16-15-23-26(19-31)29-25-14-13-21(17-24(25)28(23)30)12-11-20-7-3-2-4-8-20/h2-10,13-14,17,23,26,28-29,31H,15-16,18-19H2,1H3/t23-,26-,28-/m1/s1	424.535				lincs	LSM-41537;	;formula	C28H28N2O2
chebi:119303				LSM-30752		536.684	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C)[C@H](C)CO	InChI=1S/C30H36N2O5S/c1-21-10-9-12-25(16-21)38(35,36)31(4)18-29-22(2)17-32(23(3)19-33)30(34)28-15-8-7-14-27(28)26-13-6-5-11-24(26)20-37-29/h5-16,22-23,29,33H,17-20H2,1-4H3/t22-,23-,29-/m1/s1	C30H36N2O5S	KPHBSGLTBSWVOZ-VDWGHMIBSA-N		chebi:35358		lincs	LSM-30752;	;formula	C30H36N2O5S
chebi:117522				2-[(1R,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		471.522	C25H30FN3O5	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC(=CC=C4)F	AANFNNZNKVIOFO-FZIATNMDSA-N	InChI=1S/C25H30FN3O5/c1-29(2)13-24(32)28-17-6-7-21-19(9-17)20-10-18(33-22(14-30)25(20)34-21)11-23(31)27-12-15-4-3-5-16(26)8-15/h3-9,18,20,22,25,30H,10-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,20-,22+,25+/m0/s1		chebi:22475		lincs	LSM-28971;	;formula	C25H30FN3O5
chebi:93378				5-[3-(2,5-dimethyl-1-pyrrolyl)phenyl]-2H-tetrazole		HGXBKEFXSPFLOP-UHFFFAOYSA-N	InChI=1S/C13H13N5/c1-9-6-7-10(2)18(9)12-5-3-4-11(8-12)13-14-16-17-15-13/h3-8H,1-2H3,(H,14,15,16,17)	CC1=CC=C(N1C2=CC=CC(=C2)C3=NNN=N3)C	C13H13N5	239.276				lincs	LSM-3759;	;formula	C13H13N5
chebi:124063				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO	C31H43N3O7S	InChI=1S/C31H43N3O7S/c1-21-18-34(22(2)20-35)30(36)17-24-16-25(32-31(37)23-8-6-5-7-9-23)10-15-28(24)41-29(21)19-33(3)42(38,39)27-13-11-26(40-4)12-14-27/h10-16,21-23,29,35H,5-9,17-20H2,1-4H3,(H,32,37)/t21-,22-,29-/m1/s1	HMOIQSJYWSUWIU-IEOSBIPESA-N	601.756		chebi:35358		lincs	LSM-35505;	;formula	C31H43N3O7S
chebi:121069				2-amino-6-[3-(1-imidazolyl)propyl]-4-(2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile		CC1=CC2=C(C(C(=C(O2)N)C#N)C3=CC=CC=C3OC)C(=O)N1CCCN4C=CN=C4	InChI=1S/C23H23N5O3/c1-15-12-19-21(23(29)28(15)10-5-9-27-11-8-26-14-27)20(17(13-24)22(25)31-19)16-6-3-4-7-18(16)30-2/h3-4,6-8,11-12,14,20H,5,9-10,25H2,1-2H3	417.461	C23H23N5O3	YQJOIICSDOBTGW-UHFFFAOYSA-N				lincs	LSM-32512;	;formula	C23H23N5O3
chebi:116493				1-(2-pyrimidinyl)-3-(2,2,2-trifluoroethyl)urea		C7H7F3N4O	220.152	NKAPMRLUPGBPCH-UHFFFAOYSA-N	C1=CN=C(N=C1)NC(=O)NCC(F)(F)F	InChI=1S/C7H7F3N4O/c8-7(9,10)4-13-6(15)14-5-11-2-1-3-12-5/h1-3H,4H2,(H2,11,12,13,14,15)				lincs	LSM-27948;	;formula	C7H7F3N4O
chebi:66971				phosphatidylcholine 42:0		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC(42:0)	phosphatidylcholine 42:0	873.71861	C50H100NO8P	PC 42:0	GPCho(42:0)		chebi:57643		formula	C50H100NO8P
chebi:50869				L-penicillamine		(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid	InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1	149.21238	C5H11NO2S	L-Pen	3-mercapto-L-valine	3-sulfanyl-L-valine	VVNCNSJFMMFHPL-GSVOUGTGSA-N	CC(C)(S)[C@H](N)C(O)=O	penicillamine L-form	L-(+)-beta-mercaptovaline		chebi:50868		cas	1113-41-3;	;lincs	LSM-6626;	;formula	C5H11NO2S;	;beilstein	1722374;	;pmid	2415613	25514220	26526914	24515547;	;reaxys	1722374
chebi:126111				4-[[(6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-4-yl]methyl]benzoic acid methyl ester		C22H23BrN2O4	COC(=O)C1=CC=C(C=C1)CN2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br	DLNRXCNZCYEQJO-SBHAEUEKSA-N	InChI=1S/C22H23BrN2O4/c1-29-22(28)16-4-2-14(3-5-16)10-24-11-18-21(15-6-8-17(23)9-7-15)19(13-26)25(18)20(27)12-24/h2-9,18-19,21,26H,10-13H2,1H3/t18-,19-,21+/m1/s1	459.333				lincs	LSM-37678;	;formula	C22H23BrN2O4
chebi:101577				1-[(2R,3S,6R)-6-[2-[4-(3-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propylurea		C20H28FN5O3	405.467	CCCNC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CCN2C=C(N=N2)C3=CC(=CC=C3)F	BSYBIQMXMHXRRQ-AOIWGVFYSA-N	InChI=1S/C20H28FN5O3/c1-2-9-22-20(28)23-17-7-6-16(29-19(17)13-27)8-10-26-12-18(24-25-26)14-4-3-5-15(21)11-14/h3-5,11-12,16-17,19,27H,2,6-10,13H2,1H3,(H2,22,23,28)/t16-,17+,19+/m1/s1				lincs	LSM-12940;	;formula	C20H28FN5O3
chebi:72019				N-octacosanoylsphinganine		N-(octacosanoyl)-sphinganine	N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octacosanamide	708.23550	InChI=1S/C46H93NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-29-16-14-12-10-8-6-4-2/h44-45,48-49H,3-43H2,1-2H3,(H,47,50)/t44-,45+/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC	N-octacosanoyldihydrosphingosine	Cer(d18:0/28:0)	LTRSBAYPGMPMNS-YWPUXERESA-N	DHC-A 18:0/28:0	C46H93NO3		chebi:31488		formula	C46H93NO3
chebi:17649		chebi:19645	chebi:46268	chebi:14422	chebi:11598		hydroxymalonate(2-)		hydroxymalonate	OC(C([O-])=O)C([O-])=O	C3H2O5	118.04498	ROBFUDYVXSDBQM-UHFFFAOYSA-L	hydroxypropanedioate	TARTRONATE	InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2		chebi:24711	chebi:28965		drugbank	DB03680;	;pdbechem	TTN;	;kegg	C02500;	;gmelin	325483;	;formula	C3H2O5
chebi:116990				N-(4-ethylphenyl)-2-(2-furanylmethyl)-1,3-dioxo-5-isoindolecarboxamide		C22H18N2O4	374.390	JLXVMDWULWXBFV-UHFFFAOYSA-N	CCC1=CC=C(C=C1)NC(=O)C2=CC3=C(C=C2)C(=O)N(C3=O)CC4=CC=CO4	InChI=1S/C22H18N2O4/c1-2-14-5-8-16(9-6-14)23-20(25)15-7-10-18-19(12-15)22(27)24(21(18)26)13-17-4-3-11-28-17/h3-12H,2,13H2,1H3,(H,23,25)				lincs	LSM-28438;	;formula	C22H18N2O4
chebi:130828				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO	614.776	BPRBOEBHCISTIC-XIZGUHLZSA-N	InChI=1S/C36H46N4O5/c1-26-22-40(27(2)25-41)36(43)32-21-31(37-35(42)15-16-39-17-19-44-20-18-39)13-14-33(32)45-34(26)24-38(3)23-28-9-11-30(12-10-28)29-7-5-4-6-8-29/h4-14,21,26-27,34,41H,15-20,22-25H2,1-3H3,(H,37,42)/t26-,27+,34+/m1/s1	C36H46N4O5				lincs	LSM-42377;	;formula	C36H46N4O5
chebi:27666		chebi:2446	chebi:22218		actinomycin D		Actinomycin D	actinomycin IV	C62H86N12O16	2-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis-[(18aS)-10c,14,17-trimethyl-5,8,12,15,18-pentaoxo-6c,13t-di(propan-2-yl)-18ar-hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-9c-yl]-3H-phenoxazine-1,9-dicarboxamide	2-amino-N,N'-bis(hexadecahydro-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxo-1H-pyrrolo(2,1-i)(1,4,7,10,13)oxatetra-azacyclohexadecin-10-yl)-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide	1255.41700	actinomycin C1	ActD	Dactinomycin	InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1	[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CCCN6C(=O)[C@H](NC5=O)C(C)C)c4nc13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C	RJURFGZVJUQBHK-IIXSONLDSA-N		chebi:15369		wikipedia	Dactinomycin;	;beilstein	4173766;	;lincs	LSM-5783;	;kegg	C06770	D00214;	;formula	C62H86N12O16;	;cas	50-76-0;	;drugbank	DB00970
chebi:90158				N-carbamoylaspartate(2-)		HLKXYZVTANABHZ-UHFFFAOYSA-L	InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/p-2	174.112	[O-]C(=O)C(NC(N)=O)CC([O-])=O	C5H6N2O5		chebi:35693		formula	C5H6N2O5
chebi:51780				hex-2-en-4-ynal		InChI=1S/C6H6O/c1-2-3-4-5-6-7/h4-6H,1H3	hex-2-en-4-ynal	NTDJURCPQZXMKS-UHFFFAOYSA-N	[H]C(=O)C([H])=CC#CC	94.11124	C6H6O		chebi:51779		formula	C6H6O
chebi:53432				1-benzyl-2-chloromethylimidazole		InChI=1S/C11H11ClN2/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7H,8-9H2	1-benzyl-2-(chloromethyl)-1H-imidazole	VDIVGSUHQVOULM-UHFFFAOYSA-N	C11H11ClN2	ClCc1nccn1Cc1ccccc1	206.67100				beilstein	155430;	;formula	C11H11ClN2
chebi:69184				13,17-Epoxy-16-hydroxy macrolactin A		C24H34O6	[H][C@]12O[C@H](C\\C=C/C=C/[C@H](O)C\\C=C\\C=C/C(=O)O[C@H](C)CCC\\C=C\\1)C[C@@H](O)[C@H]2O	CTOADWSMRKKIPA-IOCDPXODSA-N	InChI=1S/C24H34O6/c1-18-11-5-2-9-15-22-24(28)21(26)17-20(30-22)14-8-3-6-12-19(25)13-7-4-10-16-23(27)29-18/h3-4,6-10,12,15-16,18-22,24-26,28H,2,5,11,13-14,17H2,1H3/b7-4+,8-3-,12-6+,15-9+,16-10-/t18-,19+,20-,21-,22+,24-/m1/s1	418.52320		chebi:25106		pmid	22133265;	;formula	C24H34O6
chebi:17883		chebi:13364	chebi:24635	chebi:5590		hydrogen chloride		36.46064	cloruro de hidrogeno	hydrogen chloride	Hydrogen chloride	HCl	[HCl]	hydrochloric acid	Chlorwasserstoff	VEXZGXHMUGYJMC-UHFFFAOYSA-N	Cl[H]	chlorane	chloridohydrogen	Hydrochloride	InChI=1S/ClH/h1H	ClH	Hydrogenchlorid	chlorure d'hydrogene	Wasserstoffchlorid		chebi:18140		wikipedia	HCl	Hydrochloric_acid;	;cas	7647-01-0;	;kegg	D02057	C01327;	;hmdb	HMDB02306;	;gmelin	322;	;formula	HCl	ClH;	;metacyc	HCL;	;pmid	17492841	15823700	22804993;	;reaxys	1098214
chebi:104882				6-chloro-N-[(6-chloro-5-imidazo[2,1-b]thiazolyl)-oxomethyl]-N-(5-chloro-2-pyridinyl)-5-imidazo[2,1-b]thiazolecarboxamide		C1=CC(=NC=C1Cl)N(C(=O)C2=C(N=C3N2C=CS3)Cl)C(=O)C4=C(N=C5N4C=CS5)Cl	QIKABAMNVDMLJH-UHFFFAOYSA-N	InChI=1S/C17H7Cl3N6O2S2/c18-8-1-2-9(21-7-8)26(14(27)10-12(19)22-16-24(10)3-5-29-16)15(28)11-13(20)23-17-25(11)4-6-30-17/h1-7H	C17H7Cl3N6O2S2	497.768				lincs	LSM-16244;	;formula	C17H7Cl3N6O2S2
chebi:128754				GDP-valienol		5'-O-{hydroxy[(hydroxy{[(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]oxy}phosphoryl)oxy]phosphoryl}guanosine	601.353	[C@@H]1([C@@H]([C@H]([C@H](C=C1CO)OP(OP(=O)(OC[C@@H]2[C@H]([C@H]([C@H](N3C=4N=C(NC(C4N=C3)=O)N)O2)O)O)O)(O)=O)O)O)O	C17H25N5O15P2	SBXHHXUHVHYPDE-WPOGMVEHSA-N	InChI=1S/C17H25N5O15P2/c18-17-20-14-8(15(29)21-17)19-4-22(14)16-13(28)11(26)7(35-16)3-34-38(30,31)37-39(32,33)36-6-1-5(2-23)9(24)12(27)10(6)25/h1,4,6-7,9-13,16,23-28H,2-3H2,(H,30,31)(H,32,33)(H3,18,20,21,29)/t6-,7+,9+,10-,11+,12-,13+,16+/m0/s1				pmid	21766819;	;reaxys	21164356;	;formula	C17H25N5O15P2;	;metacyc	CPD-18787
chebi:111159				N-[(4R,7R,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methoxybenzamide		523.622	InChI=1S/C29H37N3O6/c1-18-15-32(28(34)21-6-7-21)19(2)17-38-25-13-10-22(14-24(25)29(35)31(3)16-26(18)37-5)30-27(33)20-8-11-23(36-4)12-9-20/h8-14,18-19,21,26H,6-7,15-17H2,1-5H3,(H,30,33)/t18-,19-,26-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4	VQKRXYOATRZMGV-LJKQEARRSA-N	C29H37N3O6		chebi:24995		lincs	LSM-22602;	;formula	C29H37N3O6
chebi:60257				N(omega)-methyl-L-arginine zwitterion		(2S)-2-ammonio-5-(N'-methylcarbamimidamido)pentanoate	188.22750	C7H16N4O2	InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1	CNC(=N)NCCC[C@H]([NH3+])C([O-])=O	NTNWOCRCBQPEKQ-YFKPBYRVSA-N				formula	C7H16N4O2
chebi:50824				hematite nanoparticle		haematite nanoparticle	Fe2O3		chebi:50818		wikipedia	Hematite;	;formula	Fe2O3
chebi:88845				Methyl cyclohexanecarboxylate		Methyl ester of cyclohexanecarboxylic acid	Cyclohexanecarboxylic acid, methyl ester	methyl cyclohexanecarboxylate	C8H14O2	Methyl cyclohexanoate	Methyl cyclohexylcarboxylate	InChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3	COC(C1CCCCC1)=O	Hexahydrobenzoic acid methyl ester	Methyl hexahydrobenzoate	142.196	Methyl cyclohexylformate	ZQWPRMPSCMSAJU-UHFFFAOYSA-N	FEMA 3568				cas	4630-82-4;	;hmdb	HMDB31343;	;pmid	23454028;	;formula	C8H14O2
chebi:84102				Phe-Tyr-Asp		L-phenylalanyl-L-tyrosyl-L-aspartic acid	InChI=1S/C22H25N3O7/c23-16(10-13-4-2-1-3-5-13)20(29)24-17(11-14-6-8-15(26)9-7-14)21(30)25-18(22(31)32)12-19(27)28/h1-9,16-18,26H,10-12,23H2,(H,24,29)(H,25,30)(H,27,28)(H,31,32)/t16-,17-,18-/m0/s1	C22H25N3O7	443.44980	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(O)=O	BAONJAHBAUDJKA-BZSNNMDCSA-N		chebi:47923		formula	C22H25N3O7
chebi:117570				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C24H32N2O5	InChI=1S/C24H32N2O5/c27-14-21-24-19(12-17(30-21)13-23(29)26-8-2-1-3-9-26)18-11-16(6-7-20(18)31-24)25-22(28)10-15-4-5-15/h6-7,11,15,17,19,21,24,27H,1-5,8-10,12-14H2,(H,25,28)/t17-,19-,21+,24+/m0/s1	C1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	428.522	LQLAETCVZWZFIB-NOOBJOLFSA-N				lincs	LSM-29019;	;formula	C24H32N2O5
chebi:65111				3-substituted propionyl-CoA(4-)		a 2,3-saturated acyl-CoA	3-substituted propanoyl-CoA(4-)	2C longer acyl-CoA(4-)	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*]	3-substituted propanoyl-coenzyme A(4-)	C24H35N7O17P3SR	3-substituted propionyl-coenzyme A(4-)		chebi:58342		formula	C24H35N7O17P3SR
chebi:81767				imibenconazole		4-Chlorobenzyl N-2,4-dichlorophenyl-2-(1H-1,2,4-triazol-1-yl)thioacetamidate	4-chlorobenzyl N-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanimidothioate	Clc1ccc(CSC(Cn2cncn2)=Nc2ccc(Cl)cc2Cl)cc1	AGKSTYPVMZODRV-UHFFFAOYSA-N	411.73600	InChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-7,10-11H,8-9H2	(4-chlorophenyl)methyl N-(2,4-dichlorophenyl)-1H-1,2,4-triazole-1-ethanimidothioate	C17H13Cl3N4S		chebi:23697	chebi:83991		pesticides	imibenconazole;	;kegg	C18468;	;formula	C17H13Cl3N4S;	;cas	86598-92-7;	;patent	CN101167455	CN101106903;	;reaxys	11339125;	;pmid	22289359
chebi:133078				alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	C111H181N8O71R	NeuAca2-8NeuAca2-8NeuAca2-3Galb1-3GalNAcb1-4(NeuAca2-8NeuAca2-8NeuAca2-3)Galb1-4GlcbCer	GH1c	2763.640	[C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@H](O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O)CO)O)[H])(C(O)=O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]5O)O)CO)CO)O[C@H]6[C@@H]([C@H]([C@@H](O)[C@H](O6)CO)O[C@H]7[C@@H]([C@@H](O[C@]8(O[C@]([C@@H]([C@H](C8)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]9(O[C@]([C@@H]([C@H](C9)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]%10(O[C@]([C@@H]([C@H](C%10)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O)O)[H])C(=O)O)[C@H]([C@H](O7)CO)O)O)NC(C)=O	NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer	ganglioside GH1c		chebi:36543		pmid	11432974;	;formula	C111H181N8O71R
chebi:3687				chrysophanol		1,8-dihydroxy-3-methyl-9,10-anthracenedione	InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3	Chrysophansaeure	1,8-Dihydroxy-3-methylanthraquinone	Chrysophanol	LQGUBLBATBMXHT-UHFFFAOYSA-N	254.23750	Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1	1,8-dihydroxy-3-methyl-9,10-anthraquinone	Chrysophanic acid	3-methylchrysazin	C15H10O4		chebi:37484		wikipedia	Chrysophanol;	;lincs	LSM-19027;	;kegg	C10315;	;formula	C15H10O4;	;lipid_maps_instance	LMPK13040006;	;beilstein	1252300;	;metacyc	CPD-8216;	;knapsack	C00000568;	;reaxys	1252300;	;cas	481-74-3;	;hmdb	HMDB30670;	;gmelin	220618;	;pmid	19742131	24395532	24136708	24358188
chebi:60388				tri-trans,poly-cis-undecaprenyl diphosphate(3-)		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O	tritrans,heptacis-undecaprenyl diphosphate	NTXGVHCCXVHYCL-RTRZQXHFSA-K	924.23850	C55H89O7P2	tri-trans,poly-cis-undecaprenyl diphosphate trianion	InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-	(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl diphosphate				pmid	11114943;	;formula	C55H89O7P2
chebi:124855				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		InChI=1S/C24H31Cl2N3O5S/c1-15-11-29(16(2)14-30)24(31)19-10-18(27-35(4,32)33)6-8-22(19)34-23(15)13-28(3)12-17-5-7-20(25)21(26)9-17/h5-10,15-16,23,27,30H,11-14H2,1-4H3/t15-,16+,23-/m0/s1	C24H31Cl2N3O5S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	544.493	NAVYBLYKXLXMDF-PXAQALGRSA-N		chebi:35358		lincs	LSM-36297;	;formula	C24H31Cl2N3O5S
chebi:8863				Riluzole		C8H5F3N2OS	Nc1nc2ccc(OC(F)(F)F)cc2s1	Riluzole	FTALBRSUTCGOEG-UHFFFAOYSA-N	InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)	234.200				cas	1744-22-5;	;lincs	LSM-2471;	;kegg	D00775	C07937;	;formula	C8H5F3N2OS
chebi:108046				2-[(4-fluorophenyl)methylidene]-6,7-dihydro-5H-thiazolo[3,2-a]pyrimidin-3-one		C13H11FN2OS	C1CN=C2N(C1)C(=O)C(=CC3=CC=C(C=C3)F)S2	InChI=1S/C13H11FN2OS/c14-10-4-2-9(3-5-10)8-11-12(17)16-7-1-6-15-13(16)18-11/h2-5,8H,1,6-7H2	UQWMVPXYNNAGAD-UHFFFAOYSA-N	262.304				lincs	LSM-19423;	;formula	C13H11FN2OS
chebi:120618				1-(1-oxo-2-thiophen-2-ylethyl)-4-piperidinecarboxylic acid ethyl ester		CCOC(=O)C1CCN(CC1)C(=O)CC2=CC=CS2	YWUSFSDLDXNEKF-UHFFFAOYSA-N	281.372	InChI=1S/C14H19NO3S/c1-2-18-14(17)11-5-7-15(8-6-11)13(16)10-12-4-3-9-19-12/h3-4,9,11H,2,5-8,10H2,1H3	C14H19NO3S		chebi:33575		lincs	LSM-32060;	;formula	C14H19NO3S
chebi:62965				sodium formate		sodium formiate	[Na+].[H]C([O-])=O	InChI=1S/CH2O2.Na/c2-1-3;/h1H,(H,2,3);/q;+1/p-1	Formic acid, sodium salt (1:1)	formic acid, sodium salt	HLBBKKJFGFRGMU-UHFFFAOYSA-M	Sodium methanoate	FORMIC ACID, NA SALT	68.00720	CHNaO2				cas	141-53-7;	;reaxys	3595134;	;formula	CHNaO2;	;pmid	21760741
chebi:701				licarbazepine		BMPDWHIDQYTSHX-UHFFFAOYSA-N	InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)	254.28390	10,11-Dihydro-10-hydroxycarbamazepine	10-Hydroxycarbazepine	licarbazepine	NC(=O)N1c2ccccc2CC(O)c2ccccc12	10-hydroxy-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide	C15H14N2O2	10-Hydroxycarbamazepine	GP 47779		chebi:37622		wikipedia	Licarbazepine;	;kegg	C07493;	;formula	C15H14N2O2;	;cas	29331-92-8;	;pmid	22322005	25261836	24123382	24981999	23507454	25489632;	;reaxys	1540211
chebi:4877		chebi:678172	chebi:659237	chebi:133410		ethambutol		(+)-N,N'-bis(1-(hydroxymethyl)propyl)ethylenediamine	(+)-2,2'-(ethylenediimino)di-1-butanol	(+)-S,S-ethambutol	ethambutolum	(2S,2'S)-2,2'-(ethane-1,2-diyldiimino)dibutan-1-ol	(S,S)-ethambutol	204.30980	C10H24N2O2	EMB	(2S,7S)-2,7-diethyl-3,6-diazaoctane-1,8-diol	AEUTYOVWOVBAKS-UWVGGRQHSA-N	(+)-ethambutol	CC[C@@H](CO)NCCN[C@@H](CC)CO	S,S-Ethambutol	InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1	etambutol	Ethambutol	ethambutol		chebi:23981		wikipedia	Ethambutol;	;beilstein	6312870;	;kegg	C06984	D07925;	;formula	C10H24N2O2	204.30980;	;cas	74-55-5;	;drugbank	DB00330;	;reaxys	6312870;	;pmid	17562368	17239593	17276683	19648006	15225698	14698152	17315960	17331717	16005211	16759086	3934384	10649975	12182855	10891117	17851083	19524332	10966749	17888665	17210775	16870429	14695841
chebi:132386				wilformine		C38H47NO18	805.777	QIHHQEWWGMEJTH-VWEYKOQISA-N	Euonine	[C@@H]1([C@H]([C@@]2([C@@H](OC(=O)C)[C@H]([C@]3([C@](O)([C@]42[C@H](OC(=O)C)[C@]1([H])[C@@](COC(C5=C(CC[C@@H](C(O3)=O)C)N=CC=C5)=O)(C)O4)C)[H])OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O	(8alpha)-8-(Acetyloxy)-8-deoxoevonimine	InChI=1S/C38H47NO18/c1-17-12-13-25-24(11-10-14-39-25)34(47)50-15-35(8)26-27(51-19(3)41)31(54-22(6)44)37(16-49-18(2)40)32(55-23(7)45)28(52-20(4)42)30(56-33(17)46)36(9,48)38(37,57-35)29(26)53-21(5)43/h10-11,14,17,26-32,48H,12-13,15-16H2,1-9H3/t17-,26+,27+,28-,29+,30-,31+,32-,35-,36-,37+,38-/m0/s1		chebi:25106	chebi:47622		formula	C38H47NO18;	;cas	41758-69-4;	;patent	FR2728466	WO9113627;	;reaxys	5418533;	;knapsack	C00013118;	;pmid	12579877	16933883	23852638	18998413	11738408	14738378	2618700
chebi:68436				beta-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp		2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranose	beta-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal	N-acetyl-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactose	GalNAcb1-3(Fuca1-2)Galb	InChI=1S/C20H35NO15/c1-5-10(25)14(29)15(30)20(32-5)36-17-16(12(27)8(4-23)33-18(17)31)35-19-9(21-6(2)24)13(28)11(26)7(3-22)34-19/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12-,13+,14+,15-,16-,17+,18+,19-,20-/m0/s1	HUMHYXGDUOGHTG-FYWGMGPFSA-N	529.48960	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranose	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	C20H35NO15	GalNAcbeta1-3(Fucalpha1-2)Galbeta				pmid	19443021	25568069;	;formula	C20H35NO15
chebi:122596				1-(1,3-benzodioxol-5-yl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C25H32N4O6/c1-15-11-26-16(2)13-33-21-9-17(5-7-19(21)24(30)29(3)12-23(15)32-4)27-25(31)28-18-6-8-20-22(10-18)35-14-34-20/h5-10,15-16,23,26H,11-14H2,1-4H3,(H2,27,28,31)/t15-,16+,23-/m0/s1	C25H32N4O6	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C	SLXXNDOTBOUXJA-PXAQALGRSA-N	484.546		chebi:24995		lincs	LSM-34039;	;formula	C25H32N4O6
chebi:64702				nucleotide-sulfate		nucleotide-sulfates		chebi:25704		formula	
chebi:86963				veratrylglycerol beta-guaiacyl ether		IEWUCQVFAWBYOC-UHFFFAOYSA-N	C18H22O6	1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol	334.36370	InChI=1S/C18H22O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17-20H,11H2,1-3H3	COc1ccccc1OC(CO)C(O)c1ccc(OC)c(OC)c1		chebi:51681		formula	C18H22O6
chebi:96205				(2S)-2-[(4S,5S)-8-(3-methoxyprop-1-ynyl)-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		487.614	XQGYHBQFJUCHTM-MZLICYQSSA-N	InChI=1S/C25H33N3O5S/c1-19-15-28(20(2)18-29)34(30,31)25-11-10-21(8-7-13-32-4)14-23(25)33-24(19)17-27(3)16-22-9-5-6-12-26-22/h5-6,9-12,14,19-20,24,29H,13,15-18H2,1-4H3/t19-,20-,24+/m0/s1	C25H33N3O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@@H]1CN(C)CC3=CC=CC=N3)[C@@H](C)CO				lincs	LSM-7584;	;formula	C25H33N3O5S
chebi:130192				LSM-41741		InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21+,22+,23+/m0/s1	KBGVHZBKJITMSF-VCWCBOTFSA-N	C25H35N3O6	C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC	473.563		chebi:24995		lincs	LSM-41741;	;formula	C25H35N3O6
chebi:81282				Antibiotic JI-20B		WYJSPPYVEJPMJA-DJWUNRQOSA-N	CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H]([C@@H](C)N)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)OC[C@]1(C)O	JI-20B	C20H41N5O9	495.56760	InChI=1S/C20H41N5O9/c1-6(21)14-11(27)10(26)9(24)18(32-14)33-15-7(22)4-8(23)16(12(15)28)34-19-13(29)17(25-3)20(2,30)5-31-19/h6-19,25-30H,4-5,21-24H2,1-3H3/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1				cas	51846-98-1;	;kegg	C17705;	;formula	C20H41N5O9
chebi:65296				primary ammonium ion		a primary amine	[NH3+][*]	substituted ammonium	H3NR				formula	H3NR
chebi:58741				7(1)-hydroxychlorophyllide a(1-)		629.96500	C35H33MgN4O6	CCC1=C(CO)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2	QCWXXDQFRHDXNM-IEEIVXFASA-K	InChI=1S/C35H36N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-13,16,20,31,40H,1,8-10,14H2,2-6H3,(H3,36,37,38,39,41,42,43);/q;+2/p-3/t16-,20-,31+;/m0./s1				formula	C35H33MgN4O6
chebi:94594				LSM-5500		C16H16N4O8S	CON=C(C1=CC=CO1)C(=O)N[C@@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O	JFPVXVDWJQMJEE-IINYFYTJSA-N	InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/t10-,14+/m0/s1	424.387		chebi:23066	chebi:23003		lincs	LSM-5500;	;formula	C16H16N4O8S
chebi:102350				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		InChI=1S/C25H35N5O4/c1-6-11-30-14-17(2)23(33-5)15-29(4)25(32)20-12-19(7-8-22(20)34-16-18(30)3)28-24(31)21-13-26-9-10-27-21/h7-10,12-13,17-18,23H,6,11,14-16H2,1-5H3,(H,28,31)/t17-,18+,23-/m1/s1	469.577	CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C	C25H35N5O4	ZGJMWZDWXNCIBA-IEGUWTFLSA-N		chebi:24995		lincs	LSM-13702;	;formula	C25H35N5O4
chebi:101772				N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(1-piperidinyl)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-thiophenecarboxamide		497.609	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CS4)CC(=O)N5CCCCC5	InChI=1S/C26H31N3O5S/c1-28-20-9-8-18(15-24(30)29-11-3-2-4-12-29)34-22(20)16-33-21-10-7-17(14-19(21)26(28)32)27-25(31)23-6-5-13-35-23/h5-7,10,13-14,18,20,22H,2-4,8-9,11-12,15-16H2,1H3,(H,27,31)/t18-,20+,22-/m1/s1	C26H31N3O5S	IFOOEWPAOUEVPY-KAGYGMCKSA-N				lincs	LSM-13134;	;formula	C26H31N3O5S
chebi:27983		chebi:1754	chebi:20278	chebi:83705		4,6-diamino-5-formamidopyrimidine		N-(4,6-diaminopyrimidin-5-yl)formamide	C5H7N5O	InChI=1S/C5H7N5O/c6-4-3(10-2-11)5(7)9-1-8-4/h1-2H,(H,10,11)(H4,6,7,8,9)	153.14200	MVYUVUOSXNYQLL-UHFFFAOYSA-N	4,6-Diamino-5-N-formamidopyrimidine	Nc1ncnc(N)c1NC=O	FAPy-adenine	Fapyade	4,6-Diamino-5-formamidopyrimidine	4,6-Diamino-5-(formylamino)pyrimidine	FAPY	4,6-Diamino-5-pyrimidinylformamide		chebi:38339		kegg	C06502;	;hmdb	HMDB04816;	;formula	C5H7N5O;	;cas	5122-36-1;	;reaxys	149617;	;pmid	23685671
chebi:112616				1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)N=N2)[C@@H](C)CO	InChI=1S/C26H40N8O5/c1-19-14-34(20(2)17-35)25(36)5-4-8-33-15-22(29-30-33)18-39-23(19)16-31(3)26(37)28-21-6-7-27-24(13-21)32-9-11-38-12-10-32/h6-7,13,15,19-20,23,35H,4-5,8-12,14,16-18H2,1-3H3,(H,27,28,37)/t19-,20-,23+/m0/s1	544.647	PUSZFNDBKFADMS-SXWKCWPCSA-N	C26H40N8O5		chebi:24995		lincs	LSM-24026;	;formula	C26H40N8O5
chebi:84575				1-palmitoyl-2-(11Z-eicosenoyl)-sn-glycero-3-phosphocholine		Phosphatidylcholine(16:0/20:1n9)	C44H86NO8P	InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,42H,6-19,22-41H2,1-5H3/b21-20-/t42-/m1/s1	PC(16:0/20:1(11Z))	GPCho(16:0/20:1w9)	788.12930	MZZHKIPFYPOYKP-NYJULOOZSA-N	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\\C=C/CCCCCCCC	Phosphatidylcholine(16:0/20:1)	PC(16:0/20:1)	1-hexadecanoyl-2-(11Z-eicosenoyl)-sn-glycero-3-phosphocholine	Phosphatidylcholine(16:0/20:1w9)	(2R)-3-(hexadecanoyloxy)-2-[(11Z)-icos-11-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	GPCho(16:0/20:1)	PC(16:0/20:1n9)	PC(16:0/20:1w9)	GPCho(16:0/20:1n9)		chebi:66857	chebi:57643		hmdb	HMDB07978;	;formula	C44H86NO8P;	;lipid_maps_instance	LMGP01011468
chebi:116155				2-[[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]thio]methyl]-5-phenyl-1,3,4-oxadiazole		441.507	InChI=1S/C24H19N5O2S/c1-30-20-14-12-19(13-15-20)29-22(17-8-4-2-5-9-17)26-28-24(29)32-16-21-25-27-23(31-21)18-10-6-3-7-11-18/h2-15H,16H2,1H3	COC1=CC=C(C=C1)N2C(=NN=C2SCC3=NN=C(O3)C4=CC=CC=C4)C5=CC=CC=C5	YEKVYXVPJFEXRZ-UHFFFAOYSA-N	C24H19N5O2S				lincs	LSM-27611;	;formula	C24H19N5O2S
chebi:108949				2-(2-furanylmethyl)-3-[[2-(3-pyridinyl)-3H-benzimidazol-5-yl]amino]-3H-isoindol-1-one		421.452	C25H19N5O2	HDDKUZXMQTXGTK-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(N(C2=O)CC3=CC=CO3)NC4=CC5=C(C=C4)N=C(N5)C6=CN=CC=C6	InChI=1S/C25H19N5O2/c31-25-20-8-2-1-7-19(20)24(30(25)15-18-6-4-12-32-18)27-17-9-10-21-22(13-17)29-23(28-21)16-5-3-11-26-14-16/h1-14,24,27H,15H2,(H,28,29)				lincs	LSM-20347;	;formula	C25H19N5O2
chebi:29932				tetraoxidophosphate(.2-)		InChI=1S/H2O4P/c1-5(2,3)4/h(H2,1,2,3)/p-2	[O]P([O-])([O-])=O	[PO4](.2-)	94.97136	O4P	tetraoxidophosphate(.2-)	PO4(.2-)	FPENSXCWDDOFJI-UHFFFAOYSA-L		chebi:35780		gmelin	558515;	;formula	O4P
chebi:74188				N-heptadecanoyl-4-hydroxy-15-methylhexadecasphinganine		N-heptadecanoyl-4-hydroxy-15-methylhexadecadihydrosphingosine	BJKZYSMSDXOQJL-MVIDNBQJSA-N	N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]heptadecanamide	InChI=1S/C34H69NO4/c1-4-5-6-7-8-9-10-11-12-13-14-19-22-25-28-33(38)35-31(29-36)34(39)32(37)27-24-21-18-16-15-17-20-23-26-30(2)3/h30-32,34,36-37,39H,4-29H2,1-3H3,(H,35,38)/t31-,32+,34-/m0/s1	CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	555.91600	C34H69NO4		chebi:71234		formula	C34H69NO4
chebi:112611				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)[C@H](C)CO	OKVDUKBBVHEMKE-WZOHSFFVSA-N	500.635	C26H40N6O4	InChI=1S/C26H40N6O4/c1-19-14-31(20(2)17-33)26(34)6-5-9-32-22(13-27-28-32)18-36-25(19)16-29(3)15-21-7-8-23-24(12-21)35-11-10-30(23)4/h7-8,12-13,19-20,25,33H,5-6,9-11,14-18H2,1-4H3/t19-,20+,25+/m0/s1		chebi:24995		lincs	LSM-24021;	;formula	C26H40N6O4
chebi:77316				2,4,6-trinitroxylene		2,4-dimethyl-1,3,5-trinitrobenzene	2,4,6-Trinitro-m-xylene	InChI=1S/C8H7N3O6/c1-4-6(9(12)13)3-7(10(14)15)5(2)8(4)11(16)17/h3H,1-2H3	241.15770	Cc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O	C8H7N3O6	GGGVOOMKPJYWDF-UHFFFAOYSA-N				cas	632-92-8;	;formula	C8H7N3O6
chebi:104025				3,4-dimethoxybenzoic acid [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester		InChI=1S/C17H23NO4/c1-18-12-5-6-13(18)10-14(9-12)22-17(19)11-4-7-15(20-2)16(8-11)21-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3/t12-,13-/m1/s1	C17H23NO4	AEFPCFUCFQBXDQ-CHWSQXEVSA-N	CN1[C@@H]2CC[C@@H]1CC(C2)OC(=O)C3=CC(=C(C=C3)OC)OC	305.369		chebi:25238		lincs	LSM-15383;	;formula	C17H23NO4
chebi:77164				1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-)		(2R)-3-(octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonatooxy)cyclohexyl phosphate	1-octadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate	18:0/18:1(omega-9) PtdIns 5P(3-)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1-stearoyl-2-oleoyl-phosphatidylinositol 5-phosphate(3-)	InChI=1S/C45H86O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h18,20,37,40-45,48-51H,3-17,19,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/p-3/b20-18-/t37-,40-,41-,42-,43-,44+,45-/m1/s1	FPKZCWDLBBWPJN-SFKOHRRUSA-K	C45H83O16P2	PI 5P 18:0/18:1(omega-9)(3-)	942.08010	1-octadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-)		chebi:57795		formula	C45H83O16P2
chebi:107650				(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-7-ol		332.348	QVVPJFBYFYYVDM-LLVKDONJSA-N	InChI=1S/C18H20O6/c1-21-14-7-5-12(17(22-2)15(14)20)11-8-10-4-6-13(19)18(23-3)16(10)24-9-11/h4-7,11,19-20H,8-9H2,1-3H3/t11-/m1/s1	C18H20O6	COC1=C(C(=C(C=C1)[C@@H]2CC3=C(C(=C(C=C3)O)OC)OC2)OC)O				lincs	LSM-19024;	;formula	C18H20O6
chebi:102366				(2R,3R,4S)-2-cyano-N-(4-fluorophenyl)-4-(hydroxymethyl)-3-[4-(3-pyridinyl)phenyl]-1-azetidinecarboxamide		InChI=1S/C23H19FN4O2/c24-18-7-9-19(10-8-18)27-23(30)28-20(12-25)22(21(28)14-29)16-5-3-15(4-6-16)17-2-1-11-26-13-17/h1-11,13,20-22,29H,14H2,(H,27,30)/t20-,21+,22+/m0/s1	C23H19FN4O2	OSGUSCSJMGIYLG-BHDDXSALSA-N	C1=CC(=CN=C1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)NC4=CC=C(C=C4)F)CO	402.422				lincs	LSM-13718;	;formula	C23H19FN4O2
chebi:111490				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C22H31N5O5	445.513	InChI=1S/C22H31N5O5/c1-12-10-27(13(2)11-28)21(29)17-8-16(6-7-18(17)31-19(12)9-23-5)24-22(30)25-20-14(3)26-32-15(20)4/h6-8,12-13,19,23,28H,9-11H2,1-5H3,(H2,24,25,30)/t12-,13-,19+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CNC)[C@H](C)CO	HGTBFUICODGLJG-VPZZIHKRSA-N		chebi:35618		lincs	LSM-22946;	;formula	C22H31N5O5
chebi:67270				glucoheptonic acid		KWMLJOLKUYYJFJ-VFUOTHLCSA-N	(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid	alpha-glucoheptonic acid	226.18130	D-glycero-D-gulo-heptonic acid	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)=O	InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4+,5-,6-/m1/s1	C7H14O8		chebi:33720	chebi:25384		cas	87-74-1;	;reaxys	1372992;	;formula	C7H14O8;	;pmid	22735334
chebi:72087				phosphatidylserine 42:2(1-)		PS 42:2	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	phosphatidylserine(42:2)	PS(42:2)	C48H89NO10P	871.1947		chebi:57262		formula	C48H89NO10P
chebi:89567				CE(15:1)		C1[C@@H](CC=2[C@](C1)([C@@]3([C@@](CC2)([C@]4([C@@](CC3)(C)C(CC4)[C@@H](CCCC(C)C)C)[H])[H])[H])C)OC(=O)CCCCCCC/C=C/CCCCC	InChI=1S/C42H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-40(43)44-35-27-29-41(5)34(31-35)23-24-36-38-26-25-37(33(4)21-19-20-32(2)3)42(38,6)30-28-39(36)41/h11-12,23,32-33,35-39H,7-10,13-22,24-31H2,1-6H3/b12-11+/t33-,35+,36+,37?,38+,39+,41+,42-/m1/s1	C42H72O2	TWLPMPGSSFTOAZ-VVLOTQQHSA-N	(1S,2R,5S,10S,11S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (9E)-pentadec-9-enoate	609.021		chebi:17002		hmdb	HMDB60056;	;pmid	20671299;	;formula	C42H72O2
chebi:115603				LSM-27060		InChI=1S/C16H15N3O/c1-10-12(8-17)15(11-4-3-7-18-9-11)16-13(19-10)5-2-6-14(16)20/h3-4,7,9,15-16H,2,5-6H2,1H3	FNUYSKGZOHOBNO-UHFFFAOYSA-N	C16H15N3O	265.310	CC1=C(C(C2C(=N1)CCCC2=O)C3=CN=CC=C3)C#N				lincs	LSM-27060;	;formula	C16H15N3O
chebi:66864				phosphatidylcholine 40:2		842.21974	phosphatidylcholine(40:2)	GPCho(40:2)	C48H92NO8P	PC(40:2)	PC 40:2		chebi:57643		formula	C48H92NO8P
chebi:61027				(2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid		C12H11NO4	(2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid	(E,E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid	Nc1ccccc1C(=O)\\C=C\\C=C(\\O)C(O)=O	InChI=1S/C12H11NO4/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,15H,13H2,(H,16,17)/b6-3+,11-7+	AFPIGEHQFVBSJA-ACIWFXKJSA-N	233.22000		chebi:79020	chebi:52448	chebi:35960		pmid	12651123;	;formula	C12H11NO4
chebi:73154		chebi:9977		victorin C		C31H45Cl3N6O13	InChI=1S/C31H45Cl3N6O13/c1-11(2)23-21(28(47)38-16(10-32)26(45)37-15(30(49)50)8-13-19(53-23)9-18(42)22(13)43)40-27(46)20(17(41)5-4-6-35)39-25(44)14(7-12(3)24(33)34)36-29(48)31(51)52/h10-12,14-15,17-18,20-21,23-24,31,41-42,51-52H,4-9,35H2,1-3H3,(H,36,48)(H,37,45)(H,38,47)(H,39,44)(H,40,46)(H,49,50)/b16-10+/t12?,14-,15-,17+,18?,20-,21-,23-/m0/s1	CC(C)[C@@H]1OC2=C(C[C@H](NC(=O)\\C(NC(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C(Cl)Cl)NC(=O)C(O)O)[C@H](O)CCCN)=C/Cl)C(O)=O)C(=O)C(O)C2	LMRCOCQPONDBMR-NLTLFHTOSA-N	(2S,3S,9S)-3-{[(2S,3R)-6-amino-2-({(2S)-5,5-dichloro-2-[(dihydroxyacetyl)amino]-4-methylpentanoyl}amino)-3-hydroxyhexanoyl]amino}-6-(chloromethylene)-12-hydroxy-2-isopropyl-4,7,11-trioxo-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[k][1,5,8]oxadiazacyclododecine-9-carboxylic acid	816.08000	victorin		chebi:24533		cas	100822-41-1;	;kegg	C08443;	;knapsack	C00001523;	;pmid	15195940	23083467	7773018	17744971	16668038	16594049	18052878	16668602	15078328	16126749	9927641	16658710	23087001;	;formula	C31H45Cl3N6O13
chebi:85778				4beta-hydroxycholesterol		4beta-hydroxycholesterol	(3beta,4beta)-cholest-5-ene-3,4-diol	InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1	402.65290	C27H46O2	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	cholest-5-ene-3beta,4beta-diol	cholest-5-en-3beta,4beta-diol	CZDKQKOAHAICSF-JSAMMMMSSA-N		chebi:35348		cas	17320-10-4;	;hmdb	HMDB13643;	;pmid	21728364	19006545	8656065	12077124	19458613	11514559	18300941	18279471;	;formula	C27H46O2;	;lipid_maps_instance	LMST01010014
chebi:86983				(2S)-2,6-dimethylheptanoyl-CoA(4-)		CC(C)CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(2S)-2,6-dimethylheptanoyl-coenzyme A(4-)	(2S,6)-dimethylheptanoyl-CoA	GPXWBKWDXPBLKS-WDMCVEARSA-J	903.72700	C30H48N7O17P3S	InChI=1S/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t18-,19+,22+,23+,24-,28+/m0/s1		chebi:84847		formula	C30H48N7O17P3S
chebi:91174				phosphatidylethanolamine O-37:3		[C@](CO*)(O*)([H])COP(OCCN)(=O)O	C42H80NO7P	742.0609	PE O-37:3		chebi:68520		formula	C42H80NO7P
chebi:95241				(2R,3S,4S,4aS,10bR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c][2]benzopyran-6-one		328.272	YWJXCIXBAKGUKZ-BPTACTMOSA-N	COC1=C(C=C2C(=C1O)[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O	C14H16O9	InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12-,13+/m1/s1		chebi:27115		lincs	LSM-6561;	;formula	C14H16O9
chebi:4439				dermatan		Dermatan	Dermatan L-iduronate	(C14H21NO11)n				kegg	C01490;	;formula	(C14H21NO11)n
chebi:75773				isorhamnetin 7-O-beta-L-glucopyranoside		478.40290	C22H22O12	InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m0/s1	3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-L-glucopyranoside	YCUNOXSUHVGZRI-IBYIZXSESA-N	COc1cc(ccc1O)-c1oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c2c(=O)c1O		chebi:25401		reaxys	1360449;	;formula	C22H22O12
chebi:27472		chebi:20203	chebi:1682		3-tert-Butyl-5-methylcatechol		3-tert-Butyl-5-methylcatechol	InChI=1S/C11H16O2/c1-7-5-8(11(2,3)4)10(13)9(12)6-7/h5-6,12-13H,1-4H3	YKYXORJDSTUCTN-UHFFFAOYSA-N	Cc1cc(O)c(O)c(c1)C(C)(C)C	180.244	3-tert-butyl-5-methylcatechol	C11H16O2				kegg	C03929;	;formula	C11H16O2
chebi:119923				5-[(2-oxo-1H-quinolin-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione		C14H9N3O3S	C1=CC=C2C(=C1)C=C(C(=O)N2)C=C3C(=O)NC(=S)NC3=O	InChI=1S/C14H9N3O3S/c18-11-8(5-7-3-1-2-4-10(7)15-11)6-9-12(19)16-14(21)17-13(9)20/h1-6H,(H,15,18)(H2,16,17,19,20,21)	SEEZKTOCLICXGJ-UHFFFAOYSA-N	299.306				lincs	LSM-31366;	;formula	C14H9N3O3S
chebi:112715				3-(4,5-dimethyl-3-thiophenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione		INFUDCDYHPXJEN-UHFFFAOYSA-N	C15H15N3S2	InChI=1S/C15H15N3S2/c1-9-6-4-5-7-13(9)18-14(16-17-15(18)19)12-8-20-11(3)10(12)2/h4-8H,1-3H3,(H,17,19)	CC1=CC=CC=C1N2C(=NNC2=S)C3=CSC(=C3C)C	301.432				lincs	LSM-24125;	;formula	C15H15N3S2
chebi:35042				UK 78282		InChI=1S/C29H35NO2/c1-31-28-16-14-24(15-17-28)9-8-20-30-21-18-25(19-22-30)23-32-29(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-7,10-17,25,29H,8-9,18-23H2,1H3	UK 78282	COc1ccc(CCCN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1	WRTXEGOLODUQIE-UHFFFAOYSA-N	C29H35NO2	429.595				kegg	C13848;	;formula	C29H35NO2
chebi:33084				octalene		c1cccc2ccccccc2cc1	OVPVGJFDFSJUIG-VFLSUHNHSA-N	180.24508	InChI=1S/C14H12/c1-2-6-10-14-12-8-4-3-7-11-13(14)9-5-1/h1-12H/b2-1-,4-3-,5-1-,6-2-,7-3-,8-4-,9-5-,10-6-,11-7-,12-8-,13-9-,13-11-,14-10-,14-12-,14-13-	octalene	C14H12				beilstein	1904443;	;cas	257-55-6;	;gmelin	1128059;	;formula	C14H12
chebi:8245				Pirbuterol		Pirbuterol	VQDBNKDJNJQRDG-UHFFFAOYSA-N	InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3	240.299	C12H20N2O3	CC(C)(C)NCC(O)c1ccc(O)c(CO)n1				cas	38677-81-5;	;kegg	D08387	C07807;	;formula	C12H20N2O3
chebi:113597				1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-10-[[(4-methoxyanilino)-oxomethyl]amino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		IBFNJHBZCKBINA-IMWIBFENSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	InChI=1S/C28H39N5O6/c1-17(2)29-28(37)32(5)15-24-18(3)14-33(19(4)16-34)26(35)22-8-7-9-23(25(22)39-24)31-27(36)30-20-10-12-21(38-6)13-11-20/h7-13,17-19,24,34H,14-16H2,1-6H3,(H,29,37)(H2,30,31,36)/t18-,19+,24+/m1/s1	541.640	C28H39N5O6				lincs	LSM-25029;	;formula	C28H39N5O6
chebi:78930				1-acyl-2-hexanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-5'-phosphate)(3-)		1-acyl-2-hexanoyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate)	C16H26O16P2R	CCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O		chebi:57795		formula	C16H26O16P2R
chebi:126121				LSM-37688		439.593	InChI=1S/C29H33N3O/c33-22-28-29(26-14-12-24(13-15-26)11-10-23-7-2-1-3-8-23)27-21-31(17-4-5-18-32(27)28)20-25-9-6-16-30-19-25/h1-3,6-16,19,27-29,33H,4-5,17-18,20-22H2/t27-,28-,29-/m0/s1	C1CCN2[C@@H](CN(C1)CC3=CN=CC=C3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	C29H33N3O	ORVIWTYNJHNTDZ-AWCRTANDSA-N				lincs	LSM-37688;	;formula	C29H33N3O
chebi:1457				3-Aminopropanesulfonate		InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)	NCCCS(O)(=O)=O	SNKZJIOFVMKAOJ-UHFFFAOYSA-N	3-Amino-1-propanesulfonic acid	139.175	3-Aminopropanesulfonate	C3H9NO3S		chebi:33551		cas	3687-18-1;	;kegg	C03349	D06202;	;formula	C3H9NO3S
chebi:110909				(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	InChI=1S/C30H46N4O4/c1-22-18-34(23(2)21-35)30(36)27-17-26(32(4)5)10-11-28(27)38-24(3)9-7-8-16-37-29(22)20-33(6)19-25-12-14-31-15-13-25/h10-15,17,22-24,29,35H,7-9,16,18-21H2,1-6H3/t22-,23+,24+,29-/m0/s1	ZQLCRBSTGDSWQO-SEAFADMZSA-N	C30H46N4O4	526.712		chebi:24995		lincs	LSM-22353;	;formula	C30H46N4O4
chebi:78226				1,2-dicapryl-sn-glycero-3-phosphocholine		Didecanoyl-L-alpha-phosphatidylcholine	CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC	C28H56NO8P	1,2-didecanoyl-sn-glycero-3-phosphocholine	Didecanoylglycerophosphocholine	L-didecanoyllecithin	565.71990	L-dicapryllecithin	InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/t26-/m1/s1	L-didecanoylphosphatidylcholine	MLKLDGSYMHFAOC-AREMUKBSSA-N	(2R)-2,3-bis(decanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	Didecanoyllecithin	1,2-dicaprinyl-sn-glycero-3-phosphocholine betaine	didecanoyl-L-alpha-glycerophosphorylcholine	Didecanoylphosphatidylcholine		chebi:87658	chebi:57643		pdbechem	P1O;	;formula	C28H56NO8P;	;lipid_maps_instance	LMGP01010380;	;cas	3436-44-0;	;pmid	6643425	2041726	406914;	;reaxys	3757665
chebi:44976		chebi:26067		phosphonic acid		hydridodihydroxidooxidophosphorus	H3O3P	81.99580	Phosphonsaeure	Phosphonate	Phosphonic acid	H3PO3	OP(O)=O	[PHO(OH)2]	ABLZXFCXXLZCGV-UHFFFAOYSA-N	InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)	hydridotrioxophosphoric(2-) acid	phosphonic acid	HPO(OH)2	dihydrogen hydridotrioxophosphate(2-)	H2PHO3	Phosphite	(HO)2HPO				wikipedia	Phosphonic_acid;	;pdbechem	PHS;	;kegg	C06701;	;gmelin	1619;	;formula	H3O3P	81.99580;	;cas	13598-36-2;	;reaxys	1209272
chebi:86864				lignin cw compound-3052		C20H22O7	374.136553044	CCOC(\\C(=C\\C=1C=CC(=C(C1)OC)O)\\OC2=C(C=CC=C2OC)OC)=O	ULFVFBFRDRFLDD-PDGQHHTCSA-N	InChI=1S/C20H22O7/c1-5-26-20(22)18(12-13-9-10-14(21)17(11-13)25-4)27-19-15(23-2)7-6-8-16(19)24-3/h6-12,21H,5H2,1-4H3/b18-12-		chebi:35910		formula	C20H22O7
chebi:111015				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C30H45N3O6S	OJAAEAMCTGSNOQ-RWJVBYDYSA-N	575.762	InChI=1S/C30H45N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h6-8,12-15,17,22-24,29,31,34H,9-11,16,18-21H2,1-5H3/t22-,23-,24-,29-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3		chebi:24995		lincs	LSM-22458;	;formula	C30H45N3O6S
chebi:32556				D-lysinate		D-lysinate	InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1/t5-/m1/s1	NCCCC[C@@H](N)C([O-])=O	145.17970	(2R)-2,6-diaminohexanoate	KDXKERNSBIXSRK-RXMQYKEDSA-M	C6H13N2O2	D-lysine anion		chebi:32563		gmelin	1484324;	;formula	C6H13N2O2
chebi:95072				3-[4-[3-(3-fluorophenyl)-3-oxoprop-1-enyl]-1-methyl-2-pyrrolyl]-N-hydroxy-2-propenamide		CN1C=C(C=C1C=CC(=O)NO)C=CC(=O)C2=CC(=CC=C2)F	InChI=1S/C17H15FN2O3/c1-20-11-12(9-15(20)6-8-17(22)19-23)5-7-16(21)13-3-2-4-14(18)10-13/h2-11,23H,1H3,(H,19,22)	C17H15FN2O3	314.312	QRDAPCMJAOQZSU-UHFFFAOYSA-N				lincs	LSM-6323;	;formula	C17H15FN2O3
chebi:96845				(8R,9R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)N=N2)[C@H](C)CO	C23H33Cl2N5O3	498.447	InChI=1S/C23H33Cl2N5O3/c1-16-10-30(17(2)14-31)23(32)5-4-8-29-12-19(26-27-29)15-33-22(16)13-28(3)11-18-6-7-20(24)21(25)9-18/h6-7,9,12,16-17,22,31H,4-5,8,10-11,13-15H2,1-3H3/t16-,17-,22+/m1/s1	ATJIIPBEGAKQFE-YVHKJVDXSA-N		chebi:24995		lincs	LSM-8224;	;formula	C23H33Cl2N5O3
chebi:53093				1,3-di(p-tolyl)carbodiimide		bis(4-methylphenyl)methanediimine	BOSWPVRACYJBSJ-UHFFFAOYSA-N	Cc1ccc(cc1)N=C=Nc1ccc(C)cc1	C15H14N2	InChI=1S/C15H14N2/c1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15/h3-10H,1-2H3	222.28510	Di-p-tolylcarbodiimide	DTC		chebi:53091		beilstein	1965360;	;cas	726-42-1;	;gmelin	103428;	;formula	C15H14N2;	;pmid	12176098	17266300	6856463
chebi:101257				GGTI-2133 free base		N-[4-{[(1H-imidazol-4-yl)methyl]amino}-2-(naphthalen-1-yl)benzoyl]-L-leucine	GGTI 2133 free base	InChI=1S/C27H28N4O3/c1-17(2)12-25(27(33)34)31-26(32)23-11-10-19(29-15-20-14-28-16-30-20)13-24(23)22-9-5-7-18-6-3-4-8-21(18)22/h3-11,13-14,16-17,25,29H,12,15H2,1-2H3,(H,28,30)(H,31,32)(H,33,34)/t25-/m0/s1	456.537	C27H28N4O3	C([C@H](CC(C)C)NC(=O)C1=C(C=C(C=C1)NCC=2NC=NC2)C=3C4=C(C=CC=C4)C=CC3)(O)=O	ODTFPKNIFYMEHP-VWLOTQADSA-N		chebi:21644	chebi:22702		pmid	23744643	23415632	23335799	23649168	25882623	24486886;	;formula	C27H28N4O3;	;reaxys	25113814
chebi:108224				N-(1-thiophen-2-ylethylideneamino)-4-pyridinecarboxamide		InChI=1S/C12H11N3OS/c1-9(11-3-2-8-17-11)14-15-12(16)10-4-6-13-7-5-10/h2-8H,1H3,(H,15,16)	245.302	C12H11N3OS	CC(=NNC(=O)C1=CC=NC=C1)C2=CC=CS2	ZVBINISUCJCXIC-UHFFFAOYSA-N		chebi:26420	chebi:33859		lincs	LSM-19601;	;formula	C12H11N3OS
chebi:101167				(2R,3R,3aS,9bS)-7-(1-cyclopentenyl)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-[oxo(1-piperidinyl)methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		InChI=1S/C26H35N3O3/c30-16-21-20-15-28-22(11-10-19(25(28)31)18-6-2-3-7-18)23(20)29(14-17-8-9-17)24(21)26(32)27-12-4-1-5-13-27/h6,10-11,17,20-21,23-24,30H,1-5,7-9,12-16H2/t20-,21-,23+,24-/m1/s1	JLGYBICAMNQLPS-CJTFWIGWSA-N	C1CCN(CC1)C(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CCCC5)[C@H]3N2CC6CC6)CO	C26H35N3O3	437.575		chebi:22475		lincs	LSM-12536;	;formula	C26H35N3O3
chebi:33895				cis-bis(mu-acetato)[bis(acetonitrile)]tetraaquadirhodium(Rh--Rh)(2+)		InChI=1S/2C2H3N.2C2H4O2.4H2O.2Rh/c2*1-2-3;2*1-2(3)4;;;;;;/h2*1H3;2*1H3,(H,3,4);4*1H2;;/q;;;;;;;;2*+2/p-2	478.06408	FFEGEOYBRUCQIA-UHFFFAOYSA-L	cis-[{Rh(NCMe)(OH2)2}2(mu-O2CMe)2](2+)	cis-[Rh2(mu-O2CCH3)2(CH3CN)2(H2O)4](2+)	cis-bis(mu-acetato-kappaO:kappaO')[bis(acetonitrile)]tetraaquadirhodium(Rh--Rh)(2+)	[H][O]([H])[Rh+]12(OC(C)=[O][Rh+]1(OC(C)=[O]2)([N]#CC)([O]([H])[H])[O]([H])[H])([N]#CC)[O]([H])[H]	cis-bis(mu-acetato-kappaO:kappaO')bis[(acetonitrile)diaquarhodium](Rh--Rh)(2+)	C8H20N2O8Rh2				formula	C8H20N2O8Rh2
chebi:123172				N-[2-(4-morpholinyl)ethyl]-4-(phenylmethyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide		InChI=1S/C22H27N3O2S/c26-22(23-8-9-24-10-13-27-14-11-24)19-6-7-21-20(16-19)25(12-15-28-21)17-18-4-2-1-3-5-18/h1-7,16H,8-15,17H2,(H,23,26)	DTSWECZIQSCKFV-UHFFFAOYSA-N	C1COCCN1CCNC(=O)C2=CC3=C(C=C2)SCCN3CC4=CC=CC=C4	397.536	C22H27N3O2S				lincs	LSM-34614;	;formula	C22H27N3O2S
chebi:68643				estramustine phosphate		520.38300	InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1	ADFOJJHRTBFFOF-RBRWEJTLSA-N	C23H32Cl2NO6P	Estracyt	[H][C@]12CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21)OP(O)(O)=O	(17beta)-17-(phosphonooxy)estra-1(10),2,4-trien-3-yl bis(2-chloroethyl)carbamate		chebi:23003		cas	4891-15-0;	;reaxys	10313873;	;formula	C23H32Cl2NO6P;	;pmid	22323054	21706123	22214417
chebi:85565				phosphatidylcholine O-30:0		PC O-30:0	phosphatidylcholine(O-30:0)	PC(O-30:0)	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	GPCho(O-30:0)	C38H78NO7P	692.0022		chebi:68489		formula	C38H78NO7P
chebi:95893				3-[[[(4R,5S)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)[C@@H](C)CO	InChI=1S/C29H38N2O6S/c1-20-16-31(21(2)19-32)38(35,36)28-13-12-24(23-9-5-4-6-10-23)15-26(28)37-27(20)18-30(3)17-22-8-7-11-25(14-22)29(33)34/h7-9,11-15,20-21,27,32H,4-6,10,16-19H2,1-3H3,(H,33,34)/t20-,21+,27-/m1/s1	FZGPYLHWXNIREJ-PBDKAQRYSA-N	542.689	C29H38N2O6S		chebi:22723		lincs	LSM-7272;	;formula	C29H38N2O6S
chebi:87023				1-alpha-linolenoyl 2-acylglycerolipid		C22H34O5R2	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O	a 1-[(9Z,12Z,15Z)-octadectrienoyl]-2-acyl-glycerolipid	1-alpha-linolenoyl 2-acylglycerolipids	1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]-2-acylglycerolipids	1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]-2-acylglycerolipid		chebi:33308		formula	C22H34O5R2
chebi:38200				astilbin		dihydroquercetin-3-O-alpha-LRhap	(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one	C[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O	ZROGCCBNZBKLEL-MPRHSVQHSA-N	(2R,3R)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one	450.39278	C21H22O11	(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside	InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1		chebi:48024	chebi:38742	chebi:72730	chebi:27848		wikipedia	Astilbin;	;cas	29838-67-3;	;hmdb	HMDB33850;	;formula	C21H22O11;	;beilstein	100564;	;pmid	21614752	21476602	21157633	21600261;	;reaxys	100564
chebi:49584		chebi:49582	chebi:31126		4-ethylphenol		InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3	1-Hydroxy-4-ethylbenzene	para-Ethylphenol	CCc1ccc(O)cc1	1-Ethyl-4-hydroxybenzene	4-Ethylphenol	HXDOZKJGKXYMEW-UHFFFAOYSA-N	4-ethylphenol	122.16440	p-Ethylphenol	C8H10O	Paraethylphenol				wikipedia	4-Ethylphenol;	;pdbechem	ETY;	;kegg	C13637;	;hmdb	HMDB29306;	;formula	C8H10O	122.16440;	;cas	123-07-9;	;reaxys	1363317;	;metacyc	CPD-10596;	;knapsack	C00029528;	;pmid	22908955	24444954	11724248	23311591
chebi:122702				N-[(4S,7R,8R)-5-[cyclopentyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C27H41N3O5	InChI=1S/C27H41N3O5/c1-6-9-25(31)28-21-12-13-23-22(14-21)27(33)29(4)16-24(34-5)18(2)15-30(19(3)17-35-23)26(32)20-10-7-8-11-20/h12-14,18-20,24H,6-11,15-17H2,1-5H3,(H,28,31)/t18-,19+,24+/m1/s1	MAKKLZBPABPJBZ-IMWIBFENSA-N	487.633	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCCC3)C		chebi:24995		lincs	LSM-34145;	;formula	C27H41N3O5
chebi:38619				pyrimidin-5-amine		FVLAYJRLBLHIPV-UHFFFAOYSA-N	95.10272	Nc1cncnc1	5-pyrimidinamine	InChI=1S/C4H5N3/c5-4-1-6-3-7-2-4/h1-3H,5H2	pyrimidin-5-amine	C4H5N3				beilstein	107061;	;formula	C4H5N3
chebi:117126				1-(4-chlorophenyl)-5-[[4-(4-morpholinyl)anilino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione		C21H19ClN4O3S	C1COCCN1C2=CC=C(C=C2)NC=C3C(=O)NC(=S)N(C3=O)C4=CC=C(C=C4)Cl	DSTCJHCSWPJKAU-UHFFFAOYSA-N	InChI=1S/C21H19ClN4O3S/c22-14-1-5-17(6-2-14)26-20(28)18(19(27)24-21(26)30)13-23-15-3-7-16(8-4-15)25-9-11-29-12-10-25/h1-8,13,23H,9-12H2,(H,24,27,30)	442.920				lincs	LSM-28575;	;formula	C21H19ClN4O3S
chebi:36013				cis-stilbene-4,4'-diol		InChI=1S/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H/b2-1-	4,4'-[(1Z)-ethene-1,2-diyl]diphenol	C14H12O2	XLAIWHIOIFKLEO-UPHRSURJSA-N	4,4'-(Z)-ethene-1,2-diyldiphenol	Oc1ccc(cc1)\\C=C/c1ccc(O)cc1	212.24388		chebi:34368		beilstein	2329461;	;formula	C14H12O2
chebi:71598				3-oxo Delta(7)-steroid		3-keto Delta(7)-steroids	3-keto Delta(7)-steroid	3-oxo Delta(7)-steroids		chebi:47788		formula	
chebi:133586				Epoxyoctadecenoate						formula	
chebi:84125				globoside Gb4		C68H124N2O23	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC	WSOCRZVLWFROQD-NCMUZYOHSA-N	1337.71180	InChI=1S/C68H124N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(77)70-46(47(76)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-86-66-59(83)57(81)62(50(42-73)89-66)91-67-60(84)58(82)63(51(43-74)90-67)92-68-61(85)64(55(79)49(41-72)88-68)93-65-53(69-45(3)75)56(80)54(78)48(40-71)87-65/h18-19,36,38,46-51,53-68,71-74,76,78-85H,4-17,20-35,37,39-44H2,1-3H3,(H,69,75)(H,70,77)/b19-18-,38-36+/t46-,47+,48+,49+,50+,51+,53+,54-,55-,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66+,67-,68+/m0/s1	(15Z)-N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide	GalbetaNAcbeta3Galalpha4Galbeta4GlcbetaCer		chebi:23075	chebi:18259		pmid	24362891;	;formula	C68H124N2O23
chebi:120595				4-methoxy-N-(3-pyridinylmethyl)benzamide		InChI=1S/C14H14N2O2/c1-18-13-6-4-12(5-7-13)14(17)16-10-11-3-2-8-15-9-11/h2-9H,10H2,1H3,(H,16,17)	C14H14N2O2	XMULIGBACJJUTK-UHFFFAOYSA-N	COC1=CC=C(C=C1)C(=O)NCC2=CN=CC=C2	242.274		chebi:22702		lincs	LSM-32038;	;formula	C14H14N2O2
chebi:105610				N-[5-amino-4-(1,3-benzothiazol-2-yl)-3-oxo-2H-pyrrol-1-yl]-1H-indole-3-carboxamide		389.432	InChI=1S/C20H15N5O2S/c21-18-17(20-23-14-7-3-4-8-16(14)28-20)15(26)10-25(18)24-19(27)12-9-22-13-6-2-1-5-11(12)13/h1-9,22H,10,21H2,(H,24,27)	C20H15N5O2S	C1C(=O)C(=C(N1NC(=O)C2=CNC3=CC=CC=C32)N)C4=NC5=CC=CC=C5S4	QLPJOBBIJIWDOA-UHFFFAOYSA-N		chebi:46921		lincs	LSM-16973;	;formula	C20H15N5O2S
chebi:115994				2-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		393.478	C20H31N3O5	InChI=1S/C20H31N3O5/c1-13-9-21-14(2)11-28-17-8-15(22-19(24)12-26-4)6-7-16(17)20(25)23(3)10-18(13)27-5/h6-8,13-14,18,21H,9-12H2,1-5H3,(H,22,24)/t13-,14-,18-/m1/s1	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C	IZVZICFLHPWRDR-HBUWYVDXSA-N		chebi:24995		lincs	LSM-27450;	;formula	C20H31N3O5
chebi:82855				(R)-zoxamide		CC[C@@](C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl	336.64100	SOUGWDPPRBKJEX-CQSZACIVSA-N	3,5-dichloro-N-[(3R)-1-chloro-3-methyl-2-oxopentan-3-yl]-4-methylbenzamide	InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20)/t14-/m1/s1	C14H16Cl3NO2		chebi:82853		formula	C14H16Cl3NO2
chebi:82496				1,5-Naphthalene diisocyanate		SBJCUZQNHOLYMD-UHFFFAOYSA-N	C12H6N2O2	210.18820	InChI=1S/C12H6N2O2/c15-7-13-11-5-1-3-9-10(11)4-2-6-12(9)14-8-16/h1-6H	O=C=Nc1cccc2c(cccc12)N=C=O				cas	3173-72-6;	;kegg	C19464;	;formula	C12H6N2O2
chebi:65493				bidebiline D		C36H28N2O6	11,11'-dimethoxy-6,6',7,7'-tetrahydro-5H,5'H-8,8'-bi[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline	InChI=1S/C36H28N2O6/c1-39-19-3-5-21-23(13-19)31-27-17(11-25-35(31)43-15-41-25)7-9-37-33(27)29(21)30-22-6-4-20(40-2)14-24(22)32-28-18(8-10-38-34(28)30)12-26-36(32)44-16-42-26/h3-6,11-14,37-38H,7-10,15-16H2,1-2H3	bis-7,7'-dehydro-10,10'-dimethoxyanonaine	HXKKJKCNOAUCEJ-UHFFFAOYSA-N	COc1ccc2c(c3NCCc4cc5OCOc5c(c34)c2c1)-c1c2NCCc3cc4OCOc4c(c23)c2cc(OC)ccc12	584.61730		chebi:35618		pmid	12762793;	;formula	C36H28N2O6;	;reaxys	9682777
chebi:79753				3-aza-A-homocholest-4a-en-4-one		3-Aza-alpha-homocholest-4alpha-en-4-one	FKEMOURCBNXSDQ-HZPUXBNGSA-N	InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-25(29)28-16-15-26(20,4)24(21)13-14-27(22,23)5/h17-19,21-24H,6-16H2,1-5H3,(H,28,29)/t19-,21+,22-,23+,24+,26+,27-/m1/s1	(5aR,5bS,7aR,8R,10aS,10bS)-5a,7a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-tetradecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-2(3H)-one	399.65230	C27H45NO	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)NCC[C@]4(C)[C@H]3CC[C@]12C		chebi:23000		cas	10062-39-2;	;kegg	C15251;	;reaxys	4546174;	;formula	C27H45NO
chebi:88237				CDP-3,6-dideoxy-alpha-D-mannose		cytidine 5'-[3-(3,6-dideoxy-alpha-D-arabino-hexopyranosyl) dihydrogen diphosphate]	CDP-alpha-D-tyvelose	CDP-3,6-dideoxy-D-arabino-hexose	cytidylyldiphosphate-D-tyvelose	533.319	C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@H](C[C@@H]([C@H](O3)C)O)O)(=O)O)(=O)O	C15H25N3O14P2	InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7+,8+,9-,11-,12-,13-,14-/m1/s1	CDP-tyvelose	CDP-3,6-dideoxy-D-mannose	JHEDABDMLBOYRG-LLWSESFUSA-N		chebi:17259		kegg	C03599;	;reaxys	8372563;	;formula	C15H25N3O14P2;	;metacyc	CPD-9698
chebi:123721				4-fluoro-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		ZDQGJCPJPDTJMO-DLWGQWRRSA-N	InChI=1S/C31H46FN3O6S/c1-6-16-34(5)20-30-22(2)19-35(23(3)21-36)31(37)28-18-26(33-42(38,39)27-13-10-25(32)11-14-27)12-15-29(28)41-24(4)9-7-8-17-40-30/h10-15,18,22-24,30,33,36H,6-9,16-17,19-21H2,1-5H3/t22-,23+,24+,30-/m1/s1	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H](CCCCO1)C)[C@@H](C)CO)C	C31H46FN3O6S	607.779		chebi:24995		lincs	LSM-35163;	;formula	C31H46FN3O6S
chebi:90061				1,1,2-Trimethyl-3,5-bis(1-methylethenyl)cyclohexane		206.367	C=C(C)C1CC(C(=C)C)C(C)C(C)(C)C1	JGZYEZBCFOHEEC-UHFFFAOYSA-N	1,1,2-trimethyl-3,5-bis(prop-1-en-2-yl)cyclohexane	InChI=1S/C15H26/c1-10(2)13-8-14(11(3)4)12(5)15(6,7)9-13/h12-14H,1,3,8-9H2,2,4-7H3	C15H26				hmdb	HMDB61780;	;pmid	24421258;	;formula	C15H26
chebi:68989				oleuropein (aldehyde form)		378.37320	InChI=1S/C19H22O8/c1-11-15(9-20)14(18(10-26-11)27-12(2)21)8-19(24)25-6-5-13-3-4-16(22)17(23)7-13/h3-4,7,9-11,14-15,22-23H,5-6,8H2,1-2H3	XJKRAZDUJSUQBC-UHFFFAOYSA-N	CC1OC=C(OC(C)=O)C(CC(=O)OCCc2ccc(O)c(O)c2)C1C=O	C19H22O8		chebi:30879		pmid	22014168;	;formula	C19H22O8
chebi:102110				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C29H35N3O7	C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	InChI=1S/C29H35N3O7/c33-16-26-28-22(14-20(38-26)15-27(34)30-8-11-32-9-2-1-3-10-32)21-13-19(5-7-23(21)39-28)31-29(35)18-4-6-24-25(12-18)37-17-36-24/h4-7,12-13,20,22,26,28,33H,1-3,8-11,14-17H2,(H,30,34)(H,31,35)/t20-,22+,26+,28-/m0/s1	537.605	WXIRIDSMDJYJEU-PJDAHJOFSA-N				lincs	LSM-13470;	;formula	C29H35N3O7
chebi:110392				2-[(1R,3S,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		C28H35N3O6	COC1=CC=C(C=C1)CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5	WDVMFXWGGYMVKP-JZEPBHRJSA-N	InChI=1S/C28H35N3O6/c1-35-20-9-6-17(7-10-20)15-29-26(33)14-21-13-23-22-12-19(31-28(34)30-18-4-2-3-5-18)8-11-24(22)37-27(23)25(16-32)36-21/h6-12,18,21,23,25,27,32H,2-5,13-16H2,1H3,(H,29,33)(H2,30,31,34)/t21-,23-,25+,27+/m0/s1	509.595				lincs	LSM-21840;	;formula	C28H35N3O6
chebi:4289				2,5-bis(hydroxymethyl)-3,4-dihydroxypyrrolidine		2,5-Dihydroxymethyl-3,4-dihydroxypyrrolidine	PFYHYHZGDNWFIF-KVTDHHQDSA-N	InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1	C6H13NO4	DMDP	OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	163.172				cas	59920-31-9;	;pdbechem	DQQ;	;kegg	C10143;	;knapsack	C00002037;	;formula	C6H13NO4
chebi:87742				(S)-warfarin potassium		[K+].C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)[O-]	WSHYKIAQCMIPTB-RSAXXLAASA-M	InChI=1S/C19H16O4.K/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1/t15-;/m0./s1	346.419	C19H15KO4				formula	C19H15KO4
chebi:114935				5-bromo-N-[3-[methyl(phenyl)sulfamoyl]phenyl]-3-pyridinecarboxamide		446.319	UGHPSGHYSHXLSK-UHFFFAOYSA-N	C19H16BrN3O3S	InChI=1S/C19H16BrN3O3S/c1-23(17-7-3-2-4-8-17)27(25,26)18-9-5-6-16(11-18)22-19(24)14-10-15(20)13-21-12-14/h2-13H,1H3,(H,22,24)	CN(C1=CC=CC=C1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)C3=CC(=CN=C3)Br				lincs	LSM-26398;	;formula	C19H16BrN3O3S
chebi:34860				N,N'-diphenyl-1,4-phenylenediamine		DPPD	InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H	N,N'-diphenyl-1,4-benzenediamine	p-bis(phenylamino)benzene	260.33300	4-phenylaminodiphenylamine	N,N'-diphenyl-p-phenylenediamine	N,N'-diphenylbenzene-1,4-diamine	C18H16N2	1,4-dianilinobenzene	4,4'-diphenyl-p-phenylenediamine	N(c1ccccc1)c1ccc(Nc2ccccc2)cc1	1,4-bis(phenylamino)benzene	diphenyl-p-phenylenediamine	N,N'-diphenyl-1,4-diaminobenzene	p-phenylaminodiphenylamine	UTGQNNCQYDRXCH-UHFFFAOYSA-N				kegg	C14501;	;formula	C18H16N2;	;cas	74-31-7;	;patent	US2053712	US2833824;	;reaxys	2215944;	;pmid	2916243	23454298	4847794	3353350	21310208	4009420
chebi:115816				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		NCNZCRGMWPPFEB-YZVOILCLSA-N	CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C	InChI=1S/C21H33N3O6S/c1-7-20(25)24-11-14(2)19(29-5)12-23(4)21(26)17-9-8-16(22-31(6,27)28)10-18(17)30-13-15(24)3/h8-10,14-15,19,22H,7,11-13H2,1-6H3/t14-,15-,19+/m0/s1	C21H33N3O6S	455.570		chebi:24995		lincs	LSM-27273;	;formula	C21H33N3O6S
chebi:118336				N-[2-[(2S,5S,6R)-5-[[(3-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyridin-4-ylacetamide		InChI=1S/C22H27FN4O4/c23-16-2-1-3-17(13-16)26-22(30)27-19-5-4-18(31-20(19)14-28)8-11-25-21(29)12-15-6-9-24-10-7-15/h1-3,6-7,9-10,13,18-20,28H,4-5,8,11-12,14H2,(H,25,29)(H2,26,27,30)/t18-,19-,20-/m0/s1	430.473	C22H27FN4O4	CAUJNQQMPJLGLW-UFYCRDLUSA-N	C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)CC2=CC=NC=C2)CO)NC(=O)NC3=CC(=CC=C3)F				lincs	LSM-29785;	;formula	C22H27FN4O4
chebi:52402		chebi:52957		2,5-diamino-6-(5-phosphono)ribitylamino-4(3H)-pyrimidinone		2,5-Diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate	1-deoxy-1-[(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-5-O-phosphono-D-ribitol	2,5-diamino-6-(5-phospho-D-ribitylamino)pyrimidin-4(3H)-one	ACIVVGBVOVHFPQ-RPDRRWSUSA-N	355.24170	Nc1nc(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)c(N)c(=O)[nH]1	InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/t3-,4+,6-/m0/s1	C9H18N5O8P	2,5-diamino-6-(1-D-ribitylamino)-4(3H)-pyrimidinone 5'-phosphate	1-[(5-amino-6-hydroxy-2-imino-2,3-dihydropyrimidin-4-yl)amino]-1-deoxy-5-O-phosphono-D-ribitol				beilstein	6443990;	;kegg	C18910;	;pmid	16730025;	;formula	C9H18N5O8P	355.24170
chebi:122065				[3,5-bis[(phenylmethyl)amino]-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone		C21H19N5OS	389.475	InChI=1S/C21H19N5OS/c27-19(18-12-7-13-28-18)26-21(23-15-17-10-5-2-6-11-17)24-20(25-26)22-14-16-8-3-1-4-9-16/h1-13H,14-15H2,(H2,22,23,24,25)	RYODVQITGKXGGG-UHFFFAOYSA-N	C1=CC=C(C=C1)CNC2=NN(C(=N2)NCC3=CC=CC=C3)C(=O)C4=CC=CS4				lincs	LSM-33508;	;formula	C21H19N5OS
chebi:89417				5-alpha-Dihydrotestosterone glucuronide		5alpha-Dihydrotestosterone glucuronide	InChI=1S/C25H38O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12,14-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1	CLQMBSSRTBUNDV-CPKOJWPQSA-N	[H][C@@]12CC[C@@]3([C@](C)(CCC(=O)C3)[C@]1(CC[C@]4([C@]2(CC[C@@H]4O[C@]5([C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)[H])[H])C)[H])[H]	5-a-Dihydrotestosterone glucuronide	Dihydrotestosterone glucuronide	Dihydrotestosterone 17-glucuronide	(2S,3S,4S,5R,6R)-6-{[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	466.565	C25H38O8	Stanolone glucuronate		chebi:26763		cas	42037-24-1;	;hmdb	HMDB06203;	;metacyc	Beta-D-Glucuronides;	;formula	C25H38O8;	;pmid	10624837
chebi:23838				diphenylstannane		[SnH2Ph2]	[H][Sn]([H])(c1ccccc1)c1ccccc1	SnH2Ph2	274.93368	ZKCZXVODRKOWIY-UHFFFAOYSA-N	Diphenyltin	diphenylstannane	InChI=1S/2C6H5.Sn.2H/c2*1-2-4-6-5-3-1;;;/h2*1-5H;;;	C12H12Sn				beilstein	4933262;	;cas	1011-95-6;	;gmelin	241391;	;formula	C12H12Sn;	;um-bbd_compid	c0697
chebi:69045				1,5-Dihydroxy-2,3-dimethoxy-10-methyl-9-acridone		C16H15NO5	WUPPOLDDVHCHKK-UHFFFAOYSA-N	InChI=1S/C16H15NO5/c1-17-9-7-11(21-2)16(22-3)15(20)12(9)14(19)8-5-4-6-10(18)13(8)17/h4-7,18,20H,1-3H3	COc1cc2n(C)c3c(O)cccc3c(=O)c2c(O)c1OC	301.29400				pmid	21985060;	;formula	C16H15NO5
chebi:72735				lysophosphatidylethanolamine 20:3		Lyso-PE(20:3)	Lysophosphatidylethanolamine(20:3)	LPE 20:3	C25H46NO7P	LysoPE(20:3)	503.3012	PE 20:3_0.0	[H][C@@](CO[*])(COP(O)(=O)OCCN)O[*]	LPE(20:3)		chebi:64574		pmid	22882828;	;formula	C25H46NO7P
chebi:91510				1-[3-methyl-2-[[2-(methylamino)-1-oxopropyl]amino]-1-oxobutyl]-N-(5-quinolinyl)-2-pyrrolidinecarboxamide		InChI=1S/C23H31N5O3/c1-14(2)20(27-21(29)15(3)24-4)23(31)28-13-7-11-19(28)22(30)26-18-10-5-9-17-16(18)8-6-12-25-17/h5-6,8-10,12,14-15,19-20,24H,7,11,13H2,1-4H3,(H,26,30)(H,27,29)	C23H31N5O3	PUQVAXDZGUENDK-UHFFFAOYSA-N	425.525	CC(C)C(C(=O)N1CCCC1C(=O)NC2=CC=CC3=C2C=CC=N3)NC(=O)C(C)NC		chebi:16670		lincs	LSM-1288;	;formula	C23H31N5O3
chebi:38719				(R)-thiomalic acid		(2R)-2-sulfanylbutanedioic acid	C4H6O4S	NJRXVEJTAYWCQJ-UWTATZPHSA-N	(2R)-2-mercaptosuccinic acid	OC(=O)C[C@@H](S)C(O)=O	InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m1/s1	150.15404		chebi:38705		beilstein	1723545;	;gmelin	1828749;	;formula	C4H6O4S
chebi:61463				UDP-beta-L-arabinofuranose(2-)		UDP-beta-L-arabinofuranose	uridine 5'-diphospho-beta-L-arabinofuranose dianion	534.25990	uridine 5'-[3-(L-arabinofuranosyl) diphosphate]	UDP-beta-L-Araf dianion	QGNZSCRNMXQWNR-IAZOVDBXSA-L	C14H20N2O16P2	UDP-beta-L-arabinofuranose dianion	InChI=1S/C14H22N2O16P2/c17-3-5-8(19)11(22)13(30-5)31-34(26,27)32-33(24,25)28-4-6-9(20)10(21)12(29-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1	OC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O	uridine 5'-diphospho-beta-L-arabinofuranose(2-)	UDP-beta-L-Araf(2-)				pmid	20149347	17182701	20057139;	;formula	C14H20N2O16P2;	;metacyc	CPD-12511
chebi:99864				(2R,3R,3aS,9bS)-1-[(3-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		439.404	C1[C@@H]2[C@H]([C@@H](N([C@@H]2C3=CC=CC(=O)N31)CC4=CC(=CC=C4)F)C(=O)NCC(F)(F)F)CO	InChI=1S/C21H21F4N3O3/c22-13-4-1-3-12(7-13)8-28-18-14(9-27-16(18)5-2-6-17(27)30)15(10-29)19(28)20(31)26-11-21(23,24)25/h1-7,14-15,18-19,29H,8-11H2,(H,26,31)/t14-,15-,18+,19-/m1/s1	C21H21F4N3O3	LKWCVEYJHHUNKM-VVWQDTPRSA-N		chebi:22475		lincs	LSM-11243;	;formula	C21H21F4N3O3
chebi:74090				(9Z,12Z)-3-oxolinoleoyl-CoA		C39H64N7O18P3S	(9Z,12Z)-3-ketolinoleoyl-CoA	InChI=1S/C39H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h8-9,11-12,25-26,28,32-34,38,50-51H,4-7,10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1	CCCCC\\C=C/C\\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1043.94800	(9Z,12Z)-3-ketolinoleoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z)-3-oxooctadeca-9,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	(9Z,12Z)-3-oxolinoleoyl-coenzyme A	XROJENOQBXZHJA-RRNJGNTNSA-N		chebi:15489	chebi:51006	chebi:33184		formula	C39H64N7O18P3S
chebi:121285				3-amino-6-cyclopropyl-4-(4-methoxyphenyl)-2-thieno[2,3-b]pyridinecarbonitrile		InChI=1S/C18H15N3OS/c1-22-12-6-4-10(5-7-12)13-8-14(11-2-3-11)21-18-16(13)17(20)15(9-19)23-18/h4-8,11H,2-3,20H2,1H3	321.398	ARTRGOPQCSIMHO-UHFFFAOYSA-N	C18H15N3OS	COC1=CC=C(C=C1)C2=CC(=NC3=C2C(=C(S3)C#N)N)C4CC4				lincs	LSM-32728;	;formula	C18H15N3OS
chebi:39161				1,1,1-trichloro-2,2-diphenylethane		1,1,1-trichloro-2,2-diphenylethane	ClC(Cl)(Cl)C(c1ccccc1)c1ccccc1	DPE	1,1-diphenyl-2,2,2-trichloroethane	DPT	285.59524	InChI=1S/C14H11Cl3/c15-14(16,17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H	C14H11Cl3	1,1'-(2,2,2-trichloroethylidene)dibenzene	1,1'-(2,2,2-trichloroethylidene)bisbenzene	2,2-diphenyl-1,1,1-trichloroethane	ZADGQTHIZZOKGE-UHFFFAOYSA-N	1,1'-(2,2,2-trichloroethane-1,1-diyl)dibenzene				cas	2971-22-4;	;beilstein	1963701;	;formula	C14H11Cl3
chebi:133196				2-hydroxyibuprofen(1-)		221.273	InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15)/p-1	2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoate	UJHKVYPPCJBOSG-UHFFFAOYSA-M	C13H17O3	2-hydroxyibuprofen anion	C=1C=C(C=CC1C(C(=O)[O-])C)CC(O)(C)C		chebi:36059		formula	C13H17O3
chebi:104046				2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide		C21H24ClN3O2S	InChI=1S/C21H24ClN3O2S/c1-15-6-4-7-18-20(15)23-21(28-18)25(13-5-12-24(2)3)19(26)14-27-17-10-8-16(22)9-11-17/h4,6-11H,5,12-14H2,1-3H3	417.954	CC1=C2C(=CC=C1)SC(=N2)N(CCCN(C)C)C(=O)COC3=CC=C(C=C3)Cl	MLQBEUZAAKBBBK-UHFFFAOYSA-N				lincs	LSM-15404;	;formula	C21H24ClN3O2S
chebi:61196				D-penicillamine disulfide		InChI=1S/C10H20N2O4S2/c1-9(2,5(11)7(13)14)17-18-10(3,4)6(12)8(15)16/h5-6H,11-12H2,1-4H3,(H,13,14)(H,15,16)/t5-,6-/m0/s1	(2S,2'S)-3,3'-dithiobis(2-amino-3-methylbutanoic acid)	CC(C)(SSC(C)(C)[C@@H](N)C(O)=O)[C@@H](N)C(O)=O	(2S,2'S)-3,3'-disulfanediylbis(2-amino-3-methylbutanoic acid)	S,S'-bi(D-penicillamine)	(2S,2'S)-3,3'-dithiobis(2-amino-3-methylbutyric acid)	POYPKGFSZHXASD-WDSKDSINSA-N	C10H20N2O4S2	296.40700	3,3,3,',3'-tetramethyl-D-cystine	3,3'-Dithiodi-D-valine		chebi:35489	chebi:26834		cas	20902-45-8;	;pmid	13761469;	;formula	C10H20N2O4S2;	;reaxys	1729013
chebi:80479				Cyanidin-3-O-(6''-O-malonyl-2''-O-glucuronyl)glucoside		QOHDMYMGZLODBT-HMYIHKNWSA-O	O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1O	C30H31O20	711.55510	InChI=1S/C30H30O20/c31-10-4-13(33)11-6-16(25(46-15(11)5-10)9-1-2-12(32)14(34)3-9)47-30-27(50-29-24(42)21(39)23(41)26(49-29)28(43)44)22(40)20(38)17(48-30)8-45-19(37)7-18(35)36/h1-6,17,20-24,26-27,29-30,38-42H,7-8H2,(H5-,31,32,33,34,35,36,43,44)/p+1/t17-,20-,21+,22+,23+,24-,26+,27-,29+,30-/m1/s1		chebi:71583		kegg	C16373;	;formula	C30H31O20
chebi:101730				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		InChI=1S/C20H28N2O6/c1-3-6-21-18(24)9-13-8-15-14-7-12(22-19(25)11-26-2)4-5-16(14)28-20(15)17(10-23)27-13/h4-5,7,13,15,17,20,23H,3,6,8-11H2,1-2H3,(H,21,24)(H,22,25)/t13-,15+,17+,20-/m0/s1	CCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)COC	392.447	C20H28N2O6	ZWJVDCAUIXXXGX-XEQBAVFLSA-N				lincs	LSM-13092;	;formula	C20H28N2O6
chebi:125293				LSM-36764		C12H23N3O8	ZJNHBAZEMXVLLT-GAJNKVMBSA-N	InChI=1S/C12H23N3O8/c16-6-8(18)12(22)11(21)7(17)5-13-14-9(19)3-1-2-4-10(20)15-23/h5,7-8,11-12,16-18,21-23H,1-4,6H2,(H,14,19)(H,15,20)/t7-,8-,11-,12-/m1/s1	337.327	C(CCC(=O)NO)CC(=O)NN=C[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O				lincs	LSM-36764;	;formula	C12H23N3O8
chebi:92022				1-phenyl-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one		InChI=1S/C18H18O4/c1-20-16-11-13(12-17(21-2)18(16)22-3)9-10-15(19)14-7-5-4-6-8-14/h4-12H,1-3H3	MFDFEQQOFGIZAS-UHFFFAOYSA-N	COC1=CC(=CC(=C1OC)OC)C=CC(=O)C2=CC=CC=C2	C18H18O4	298.334		chebi:23086		lincs	LSM-1995;	;formula	C18H18O4
chebi:3791				cobalt-precorrin-3		Cobalt-precorrin 3	{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13,15-trimethyl-3,7,8,12,13,20-hexahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt	FKTVLCPLZMVWHD-LPFAUARPSA-M	935.79160	CC1=C2[N+]3=C(C=C4N5C(=CC6=[N+]7C(Cc8c(CCC(O)=O)c(CC(O)=O)c1n8[Co--]357)=C(CCC(O)=O)C6CC(O)=O)[C@@H](CCC(O)=O)[C@]4(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O	InChI=1S/C43H49N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h15-16,22,24-25H,4-14,17-18H2,1-3H3,(H9,44,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q-1;+2/p-1/b41-19-;/t22?,24-,25-,42+,43+;/m1./s1	C43H48CoN4O16				kegg	C11539;	;formula	C43H48CoN4O16
chebi:58451				pyridoxamine 5'-phosphate(1-)		247.16500	ZMJGSOSNSPKHNH-UHFFFAOYSA-M	[4-(ammoniomethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl phosphate	C8H12N2O5P	InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)/p-1	Cc1ncc(COP([O-])([O-])=O)c(C[NH3+])c1O	pyridoxamine 5'-phosphate anion				formula	C8H12N2O5P
chebi:112953				2-[[4-(dimethylamino)phenyl]methylideneamino]oxy-N-(4-methylphenyl)acetamide		YONMVYHOCRREDG-UHFFFAOYSA-N	311.379	CC1=CC=C(C=C1)NC(=O)CON=CC2=CC=C(C=C2)N(C)C	C18H21N3O2	InChI=1S/C18H21N3O2/c1-14-4-8-16(9-5-14)20-18(22)13-23-19-12-15-6-10-17(11-7-15)21(2)3/h4-12H,13H2,1-3H3,(H,20,22)		chebi:13248		lincs	LSM-24363;	;formula	C18H21N3O2
chebi:15799		chebi:11279	chebi:19078	chebi:664		1-palmitoyl-sn-glycerol 3-phosphate		YNDYKPRNFWPPFU-GOSISDBHSA-N	InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/t18-/m1/s1	1-Palmitoylglycerol 3-phosphate	LPA(16:0/0:0)	C19H39O7P	LysoPA(16:0/0:0)	Lysophosphatidic acid(16:0/0:0)	(2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate	Lysophosphatidic acid(16:0)	410.48250	CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O	1-Hexadecanoyl-sn-glycero-3-phosphate	(2R)-2-hydroxy-3-(phosphonooxy)propyl palmitate		chebi:64023	chebi:16975		kegg	C04036;	;hmdb	HMDB07853;	;formula	C19H39O7P;	;lipid_maps_instance	LMGP10050006
chebi:95753				LSM-7132		CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3CCOCC3)C)[C@@H](C)CO	C24H35N3O5	445.553	WESXQGCLCDUYEJ-XGHQBKJUSA-N	InChI=1S/C24H35N3O5/c1-5-6-18-11-20-22(25-12-18)32-21(16(2)13-27(24(20)30)17(3)15-28)14-26(4)23(29)19-7-9-31-10-8-19/h5-6,11-12,16-17,19,21,28H,7-10,13-15H2,1-4H3/t16-,17-,21+/m0/s1		chebi:35618		lincs	LSM-7132;	;formula	C24H35N3O5
chebi:120817				[[1-(2-chloroethyl)-2-oxo-3-indolylidene]amino]thiourea		SIUYEAIHJOLSGZ-UHFFFAOYSA-N	InChI=1S/C11H11ClN4OS/c12-5-6-16-8-4-2-1-3-7(8)9(10(16)17)14-15-11(13)18/h1-4H,5-6H2,(H3,13,15,18)	C1=CC=C2C(=C1)C(=NNC(=S)N)C(=O)N2CCCl	282.751	C11H11ClN4OS				lincs	LSM-32260;	;formula	C11H11ClN4OS
chebi:71059				15-methylhexadecasphinganine 1-phosphate		CC(C)CCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O	(2S,3R)-2-amino-3-hydroxy-15-methylhexadecyl dihydrogen phosphate	367.46110	15-methylhexadecadihydrosphingosine 1-phosphate	C17H38NO5P	InChI=1S/C17H38NO5P/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(19)16(18)14-23-24(20,21)22/h15-17,19H,3-14,18H2,1-2H3,(H2,20,21,22)/t16-,17+/m0/s1	NWNOHXIGPZLKDY-DLBZAZTESA-N		chebi:77068		formula	C17H38NO5P
chebi:5580				gypsogenin		Albsapogenin	Githagenin	Saponin-gypsophila	C30H46O4	470.68384	3beta-hydroxy-23-oxoolean-12-en-28-oic acid	[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O	QMHCWDVPABYZMC-MYPRUECHSA-N	Gypsophilasaponin	Astrantiagenin D	InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1	Gypsogenin	Gypsophilasapogenin		chebi:17478	chebi:25384		beilstein	3228001;	;kegg	C08950;	;formula	C30H46O4;	;lipid_maps_instance	LMPR0106150010;	;cas	639-14-5;	;metacyc	CPD-9470;	;pmid	23561300	9868165;	;knapsack	C00003525;	;reaxys	3228001
chebi:127815				LSM-39371		CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC	InChI=1S/C23H31N3O5/c1-25-12-10-17-7-9-20(29-3)21(31-17)15-30-19-8-6-16(14-24)13-18(19)23(28)26(2)11-4-5-22(25)27/h6,8,13,17,20-21H,4-5,7,9-12,15H2,1-3H3/t17-,20+,21-/m0/s1	C23H31N3O5	429.510	ARXXSDYOSSAWCH-WMQCIHAUSA-N		chebi:24995		lincs	LSM-39371;	;formula	C23H31N3O5
chebi:112698				4-methyl-N-(3-methylphenyl)-N-[2-oxo-2-[(2-oxo-3-indolyl)hydrazo]ethyl]benzenesulfonamide		CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NNC2=C3C=CC=CC3=NC2=O)C4=CC=CC(=C4)C	C24H22N4O4S	InChI=1S/C24H22N4O4S/c1-16-10-12-19(13-11-16)33(31,32)28(18-7-5-6-17(2)14-18)15-22(29)26-27-23-20-8-3-4-9-21(20)25-24(23)30/h3-14H,15H2,1-2H3,(H,26,29)(H,25,27,30)	462.523	RBACEFCPBPBOHN-UHFFFAOYSA-N		chebi:35358		lincs	LSM-24108;	;formula	C24H22N4O4S
chebi:108407				1-(2-methoxyethyl)-3-[1-(2,3,4-trichlorophenyl)ethylideneamino]thiourea		IUHHPRPBHKHHQJ-UHFFFAOYSA-N	CC(=NNC(=S)NCCOC)C1=C(C(=C(C=C1)Cl)Cl)Cl	C12H14Cl3N3OS	InChI=1S/C12H14Cl3N3OS/c1-7(17-18-12(20)16-5-6-19-2)8-3-4-9(13)11(15)10(8)14/h3-4H,5-6H2,1-2H3,(H2,16,18,20)	354.684				lincs	LSM-19783;	;formula	C12H14Cl3N3OS
chebi:73937				(3S)-3-hydroxy-L-enduracididine(1+)		C6H13N4O3	RFBWLSHSKDHIQO-HZLVTQRSSA-O	(3S)-3-hydroxy-L-enduracididinium	(2S,3R)-2-azaniumyl-3-hydroxy-3-[(4S)-2-iminioimidazolidin-4-yl]propanoate	[H][C@]1(CNC(=[NH2+])N1)[C@H](O)[C@H]([NH3+])C([O-])=O	189.19240	InChI=1S/C6H12N4O3/c7-3(5(12)13)4(11)2-1-9-6(8)10-2/h2-4,11H,1,7H2,(H,12,13)(H3,8,9,10)/p+1/t2-,3-,4-/m0/s1	(3S)-3-hydroxy-L-enduracididine				pmid	16298295;	;formula	C6H13N4O3
chebi:74085				alpha-(4-methoxyphenyl)-6-methyl-2-pyridineacrylic acid		C16H15NO3	alpha-(p-methoxyphenyl)-6-methyl-2-pyridineacrylic acid	COc1ccc(cc1)C(\\C(O)=O)=C\\c1cccc(C)n1	(2Z)-2-(4-methoxyphenyl)-3-(6-methylpyridin-2-yl)prop-2-enoic acid	DXKRVBFWTXQSNQ-GDNBJRDFSA-N	269.29520	InChI=1S/C16H15NO3/c1-11-4-3-5-13(17-11)10-15(16(18)19)12-6-8-14(20-2)9-7-12/h3-10H,1-2H3,(H,18,19)/b15-10-		chebi:25235	chebi:25384		kegg	C15122;	;reaxys	408405;	;formula	C16H15NO3
chebi:47556				((2-bromo-4-methylphenyl)\{6-[(4-\{[(2R)-3-(dimethylamino)-2-hydroxypropyl]oxy\}phenyl)amino]pyrimidin-4-yl\}amino)acetonitrile		511.41442	((2-bromo-4-methylphenyl){6-[(4-{[(2R)-3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]pyrimidin-4-yl}amino)acetonitrile	UUISESFNPSRBFN-LJQANCHMSA-N	InChI=1S/C24H27BrN6O2/c1-17-4-9-22(21(25)12-17)31(11-10-26)24-13-23(27-16-28-24)29-18-5-7-20(8-6-18)33-15-19(32)14-30(2)3/h4-9,12-13,16,19,32H,11,14-15H2,1-3H3,(H,27,28,29)/t19-/m1/s1	C24H27BrN6O2	[(2-bromo-4-methylphenyl){6-[(4-{[(2R)-3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]pyrimidin-4-yl}amino]acetonitrile	[H]O[C@@]([H])(C([H])([H])Oc1c([H])c([H])c(N([H])c2nc([H])nc(c2[H])N(c2c([H])c([H])c(c([H])c2Br)C([H])([H])[H])C([H])([H])C#N)c([H])c1[H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]		chebi:48394		pdbechem	MFP;	;formula	C24H27BrN6O2
chebi:113724				N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methoxybenzenesulfonamide		491.602	InChI=1S/C24H33N3O6S/c1-16-13-27(17(2)15-28)24(29)21-12-18(6-11-22(21)33-23(16)14-26(3)4)25-34(30,31)20-9-7-19(32-5)8-10-20/h6-12,16-17,23,25,28H,13-15H2,1-5H3/t16-,17-,23-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CN(C)C)[C@@H](C)CO	IFPHIOSYEQPMRT-QQMNAOGKSA-N	C24H33N3O6S		chebi:35358		lincs	LSM-25156;	;formula	C24H33N3O6S
chebi:94357				2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester		CC1=NC(=C(C(C1C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC)C	OSUCQKNXQBPLDG-UHFFFAOYSA-N	346.335	InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,13,15H,1-4H3	C17H18N2O6				lincs	LSM-5021;	;formula	C17H18N2O6
chebi:130465				(2R)-2-[(4R,5S)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		482.637	IKKPAINHCJPYFK-IPVFLDMMSA-N	InChI=1S/C27H34N2O4S/c1-20-16-29(21(2)19-30)34(31,32)27-14-13-23(12-11-22-9-10-22)15-25(27)33-26(20)18-28(3)17-24-7-5-4-6-8-24/h4-8,13-15,20-22,26,30H,9-10,16-19H2,1-3H3/t20-,21-,26-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CC3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO	C27H34N2O4S				lincs	LSM-42014;	;formula	C27H34N2O4S
chebi:127171				[(1R)-1'-(cyclopropylmethyl)-7-methoxy-2,9-dimethyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		InChI=1S/C21H29N3O2/c1-22-11-21(12-24(13-21)9-14-4-5-14)19-16-7-6-15(26-3)8-17(16)23(2)20(19)18(22)10-25/h6-8,14,18,25H,4-5,9-13H2,1-3H3/t18-/m0/s1	C21H29N3O2	PFNDYBSFPBFGAZ-SFHVURJKSA-N	355.475	CN1CC2(CN(C2)CC3CC3)C4=C([C@@H]1CO)N(C5=C4C=CC(=C5)OC)C				lincs	LSM-38732;	;formula	C21H29N3O2
chebi:27194				undecaprenyldiphospho-N-acetylmuramoyl peptide		undecaprenyldiphospho-N-acetylmuramoyl peptides		chebi:24396	chebi:26186		formula	
chebi:119160				N-[2-[(2R,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]ethyl]-3,5-dichlorobenzamide		InChI=1S/C21H24Cl2N2O5S/c22-15-10-14(11-16(23)12-15)21(27)24-9-8-17-6-7-19(20(13-26)30-17)25-31(28,29)18-4-2-1-3-5-18/h1-5,10-12,17,19-20,25-26H,6-9,13H2,(H,24,27)/t17-,19-,20+/m1/s1	DOQFJJOYHUUDAI-RLLQIKCJSA-N	C21H24Cl2N2O5S	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NS(=O)(=O)C3=CC=CC=C3	487.398				lincs	LSM-30609;	;formula	C21H24Cl2N2O5S
chebi:90262				alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-Cer		alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	fucosyl GA1	O1[C@H]([C@H]([C@H]([C@@H]([C@@H]1O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O[C@@H]5[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(*)=O)[C@@H]([C@H]5O)O)CO)O)O)NC(C)=O)O)O)O)C	fucosyl asialo-GM1	C36H60N2O27R2	952.860	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide		chebi:23073		pmid	11368156;	;formula	C36H60N2O27R2
chebi:112547				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		AIDUMHXRFRBIIP-PWHSHALESA-N	459.583	C24H37N5O4	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3OC)N=N2)[C@H](C)CO	InChI=1S/C24H37N5O4/c1-18-12-29(19(2)16-30)24(31)10-7-11-28-14-21(25-26-28)17-33-23(18)15-27(3)13-20-8-5-6-9-22(20)32-4/h5-6,8-9,14,18-19,23,30H,7,10-13,15-17H2,1-4H3/t18-,19-,23+/m1/s1		chebi:24995		lincs	LSM-23957;	;formula	C24H37N5O4
chebi:17064		chebi:44545	chebi:1910	chebi:20455	chebi:12032		4-nitroaniline		4-nitraniline	138.12400	InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2	4-nitroaniline	1-amino-4-nitrobenzene	Nc1ccc(cc1)[N+]([O-])=O	C6H6N2O2	p-nitrophenylamine	TYMLOMAKGOJONV-UHFFFAOYSA-N	4-Nitrobenzeneamine	4-Nitroaniline	p-Nitroaniline	p-nitraniline	4-NITROANILINE	p-aminonitrobenzene				wikipedia	4-Nitroaniline;	;cas	100-01-6;	;pdbechem	NIT;	;kegg	C02126;	;gmelin	27331;	;formula	C6H6N2O2;	;metacyc	4-NITROANILINE;	;beilstein	508690;	;reaxys	508690;	;pmid	23090935	24116023
chebi:128445				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(1-oxopropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-methylacetamide		314.378	InChI=1S/C15H26N2O5/c1-3-15(20)17-7-10(18)8-21-9-13-12(17)5-4-11(22-13)6-14(19)16-2/h10-13,18H,3-9H2,1-2H3,(H,16,19)/t10-,11+,12+,13-/m0/s1	C15H26N2O5	SPWLKPAEINKAPM-LOWDOPEQSA-N	CCC(=O)N1C[C@@H](COC[C@H]2[C@H]1CC[C@@H](O2)CC(=O)NC)O				lincs	LSM-40000;	;formula	C15H26N2O5
chebi:131301				N-[(1R,3R,4aR,9aS)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		OGUMJARTEHRGNP-DFICYWPVSA-N	C27H26FN3O5	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC5=CC(=CC=C5)F	491.512	InChI=1S/C27H26FN3O5/c28-18-5-1-3-16(9-18)13-30-25(33)12-20-11-22-21-10-19(31-27(34)17-4-2-8-29-14-17)6-7-23(21)36-26(22)24(15-32)35-20/h1-10,14,20,22,24,26,32H,11-13,15H2,(H,30,33)(H,31,34)/t20-,22-,24-,26+/m1/s1				lincs	LSM-34558;	;formula	C27H26FN3O5
chebi:130512				[(1R)-7-methoxy-2-[(3-methoxyphenyl)methyl]-1'-(4-oxanylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		BOYAXGSYXWVDBH-SANMLTNESA-N	C29H37N3O4	InChI=1S/C29H37N3O4/c1-34-22-5-3-4-21(12-22)15-32-19-29(17-31(18-29)14-20-8-10-36-11-9-20)27-24-7-6-23(35-2)13-25(24)30-28(27)26(32)16-33/h3-7,12-13,20,26,30,33H,8-11,14-19H2,1-2H3/t26-/m0/s1	491.623	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)CC5CCOCC5)CC6=CC(=CC=C6)OC)CO				lincs	LSM-42061;	;formula	C29H37N3O4
chebi:83881				N-(2-hydroxytetracosenoyl)-D-galactosylsphingosine		826.2374	2-OH-C24:1 galactosylceramide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*]	D-galactosyl-N-(2-hydroxytetracosenoyl)sphing-4-enine	N-(2-hydroxytetracosenoyl)-D-galactosylsphing-4-enine	C48H91NO9	D-galactosyl-N-(2-hydroxytetracosenoyl)sphingosine	N-(2-hydroxy-tetracosenoyl)-D-galactosyl-sphing-4-enine		chebi:83866		formula	C48H91NO9
chebi:80769				Gonyautoxin 2		InChI=1S/C10H17N7O8S/c11-6-15-5-3(2-24-8(13)18)14-7(12)17-1-4(25-26(21,22)23)10(19,20)9(5,17)16-6/h3-5,19-20H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)(H,21,22,23)/t3-,4+,5-,9-/m0/s1	NC(=O)OC[C@@H]1NC(=N)N2C[C@@H](OS(O)(=O)=O)C(O)(O)[C@@]22NC(=N)N[C@@H]12	395.34900	C10H17N7O8S	ARSXTTJGWGCRRR-XXKOCQOQSA-N				cas	60508-89-6;	;kegg	C16856;	;formula	C10H17N7O8S
chebi:126375				(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		382.296	ROLSNKBZZJBICT-UHOFOFEASA-N	CC(C)NC(=O)N1CC[C@H]2[C@@H]1C3=C(C=CC(=C3)Br)N([C@H]2CO)C	C17H24BrN3O2	InChI=1S/C17H24BrN3O2/c1-10(2)19-17(23)21-7-6-12-15(9-22)20(3)14-5-4-11(18)8-13(14)16(12)21/h4-5,8,10,12,15-16,22H,6-7,9H2,1-3H3,(H,19,23)/t12-,15+,16-/m1/s1				lincs	LSM-37940;	;formula	C17H24BrN3O2
chebi:28094		chebi:27098	chebi:9685		2,2,2-trichloroethanol		OCC(Cl)(Cl)Cl	2,2,2-trichloroethanol	2,2,2-trichloro-1-ethanol	KPWDGTGXUYRARH-UHFFFAOYSA-N	C2H3Cl3O	2,2,2-Trichloroethanol	Trichloroethanol	InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2	149.40272		chebi:23141		beilstein	1697495;	;kegg	C07490;	;formula	C2H3Cl3O;	;gmelin	2407;	;um-bbd_compid	c0015;	;cas	115-20-8
chebi:51692				4-aminopent-3-en-2-one		4-aminopent-3-en-2-one	CC(N)=CC(C)=O	C5H9NO	OSLAYKKXCYSJSF-UHFFFAOYSA-N	4-amino-3-penten-2-one	99.13110	InChI=1S/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3		chebi:51690		beilstein	1209344;	;cas	1118-66-7;	;formula	C5H9NO
chebi:96897				1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)N=N2)[C@@H](C)CO	InChI=1S/C27H36N6O4/c1-19-14-33(20(2)17-34)26(35)12-7-13-32-15-22(29-30-32)18-37-25(19)16-31(3)27(36)28-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,15,19-20,25,34H,7,12-14,16-18H2,1-3H3,(H,28,36)/t19-,20-,25-/m0/s1	508.614	XVJRXGRWNAMAGP-RLSLOFABSA-N	C27H36N6O4		chebi:24995		lincs	LSM-8276;	;formula	C27H36N6O4
chebi:114287				N-[3-(2-furanylmethylamino)-2-quinoxalinyl]-3-methylbenzenesulfonamide		394.449	InChI=1S/C20H18N4O3S/c1-14-6-4-8-16(12-14)28(25,26)24-20-19(21-13-15-7-5-11-27-15)22-17-9-2-3-10-18(17)23-20/h2-12H,13H2,1H3,(H,21,22)(H,23,24)	C20H18N4O3S	MEKUCHQKXBAKLQ-UHFFFAOYSA-N	CC1=CC(=CC=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NCC4=CC=CO4				lincs	LSM-25747;	;formula	C20H18N4O3S
chebi:118488				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[1-oxo-3-(1-piperidinyl)propyl]amino]ethyl]-3-oxanyl]-4-oxanecarboxamide		C22H39N3O5	RBLWVJQIFCDULU-HSALFYBXSA-N	InChI=1S/C22H39N3O5/c26-16-20-19(24-22(28)17-8-14-29-15-9-17)5-4-18(30-20)6-10-23-21(27)7-13-25-11-2-1-3-12-25/h17-20,26H,1-16H2,(H,23,27)(H,24,28)/t18-,19+,20-/m1/s1	C1CCN(CC1)CCC(=O)NCC[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3CCOCC3	425.563				lincs	LSM-29937;	;formula	C22H39N3O5
chebi:119949				2,5-dimethyl-3-furancarboxylic acid [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] ester		InChI=1S/C17H17NO4/c1-11-9-14(12(2)22-11)17(20)21-10-16(19)18-8-7-13-5-3-4-6-15(13)18/h3-6,9H,7-8,10H2,1-2H3	CC1=CC(=C(O1)C)C(=O)OCC(=O)N2CCC3=CC=CC=C32	C17H17NO4	299.322	HOHANYNHRBYPMC-UHFFFAOYSA-N				lincs	LSM-31392;	;formula	C17H17NO4
chebi:89004				DG(20:0/18:1(11Z)/0:0)		DAG(20:0/18:1)	Diacylglycerol	Diglyceride	Diacylglycerol(20:0/18:1w7)	Diacylglycerol(20:0/18:1)	C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])O	DG(20:0/18:1w7)	InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h14,16,39,42H,3-13,15,17-38H2,1-2H3/b16-14-/t39-/m0/s1	DAG(20:0/18:1n7)	651.057	Diacylglycerol(38:1)	Diacylglycerol(20:0/18:1n7)	DG(20:0/18:1)	DG(38:1)	DAG(38:1)	C41H78O5	(2S)-3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propyl icosanoate	1-Arachidonyl-2-vaccenoyl-sn-glycerol	QJSPHKSKWHHHMP-QZEPCWIRSA-N	DG(20:0/18:1n7)	DAG(20:0/18:1w7)		chebi:18035		hmdb	HMDB07362;	;pmid	20671299;	;formula	C41H78O5
chebi:119791				2-[(3-methyl-5-oxo-4-pyrazolyl)hydrazo]benzonitrile		227.222	InChI=1S/C11H9N5O/c1-7-10(11(17)16-13-7)15-14-9-5-3-2-4-8(9)6-12/h2-5,14H,1H3,(H,15,16,17)	C11H9N5O	ITVMNXQNOZPYQE-UHFFFAOYSA-N	CC1=C(C(=O)N=N1)NNC2=CC=CC=C2C#N				lincs	LSM-31235;	;formula	C11H9N5O
chebi:48981				quinolin-8-ol		quinolin-8-ol	Oc1cccc2cccnc12	8-Hydroxyquinoline	Oxyquinoline	8-quinolinol	8-Hydroxy-chinolin	8-OQ	8-Chinolinol	8-Quinol	145.15800	MCJGNVYPOGVAJF-UHFFFAOYSA-N	InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H	C9H7NO	1-Azanaphthalene-8-ol				wikipedia	8-Hydroxyquinoline;	;cas	148-24-3;	;pdbechem	HQY;	;kegg	D05321	C19434;	;formula	C9H7NO;	;beilstein	114512;	;metacyc	8-HYDROXYQUINOLINE;	;pmid	26067700	8902522	8877786	24445658	16914038	24206710;	;reaxys	114512
chebi:104166				[4-[[4-(methylthio)phenyl]methyl]-1-piperazinyl]-(4-nitrophenyl)methanone		C19H21N3O3S	InChI=1S/C19H21N3O3S/c1-26-18-8-2-15(3-9-18)14-20-10-12-21(13-11-20)19(23)16-4-6-17(7-5-16)22(24)25/h2-9H,10-14H2,1H3	RBIMEIXDDYSEGP-UHFFFAOYSA-N	CSC1=CC=C(C=C1)CN2CCN(CC2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]	371.455				lincs	LSM-15530;	;formula	C19H21N3O3S
chebi:96793				(2R)-2-[(4S,5S)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C26H40N2O5S	492.673	InChI=1S/C26H40N2O5S/c1-5-6-7-8-22-9-10-26-24(15-22)33-25(18-27(4)17-23-11-13-32-14-12-23)20(2)16-28(21(3)19-29)34(26,30)31/h9-10,15,20-21,23,25,29H,5-6,11-14,16-19H2,1-4H3/t20-,21+,25+/m0/s1	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)CC3CCOCC3)C)[C@H](C)CO	YPWSXDREONXLFW-BPYKYCOYSA-N		chebi:35618		lincs	LSM-8172;	;formula	C26H40N2O5S
chebi:60520		chebi:64843		1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])OC([*])=O	1-O-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine	C6H12NO7PR2		chebi:68488	chebi:78197		formula	C6H12NO7PR2
chebi:84989				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:1(15Z))		Ganglioside GM3 (d18:1/24:1(15Z))	InChI=1S/C65H118N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(75)67-46(47(72)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-83-62-57(79)56(78)59(51(43-70)85-62)86-63-58(80)61(55(77)50(42-69)84-63)88-65(64(81)82)40-48(73)53(66-45(3)71)60(87-65)54(76)49(74)41-68/h18-19,36,38,46-51,53-63,68-70,72-74,76-80H,4-17,20-35,37,39-44H2,1-3H3,(H,66,71)(H,67,75)(H,81,82)/b19-18-,38-36+/t46-,47+,48-,49+,50+,51+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63-,65-/m0/s1	PFJKOHUKELZMLE-VEUXDRLPSA-N	C65H118N2O21	GM3-d18:1/24:1(15Z)	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC	1263.63320	(2S,3R,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enoylamino]octadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-Lthreo--hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside		chebi:36541		hmdb	HMDB04848;	;formula	C65H118N2O21
chebi:90801				19-hydroxyprostaglandin H1(1-)		7-{(1R,4S,5R,6R)-6-[(1E,3S)-3,7-dihydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl}heptanoate	369.473	C1[C@H]2[C@@H]([C@H]([C@@H]1OO2)/C=C/[C@H](CCCC(C)O)O)CCCCCCC([O-])=O	C20H33O6	InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-19(17)26-25-18)9-4-2-3-5-10-20(23)24/h11-12,14-19,21-22H,2-10,13H2,1H3,(H,23,24)/p-1/b12-11+/t14?,15-,16+,17+,18-,19+/m0/s1	19-hydroxyprostaglandin H1	WIWFIKCSWKFLRM-UZTSRZBGSA-M		chebi:62933	chebi:59326		pmid	10791960;	;formula	C20H33O6
chebi:111409				5-[[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]methyl]-2-furancarboxylic acid methyl ester		368.411	InChI=1S/C18H16N4O3S/c1-3-22-13-7-5-4-6-12(13)15-16(22)19-18(21-20-15)26-10-11-8-9-14(25-11)17(23)24-2/h4-9H,3,10H2,1-2H3	CCN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC4=CC=C(O4)C(=O)OC	DTHZZOGDKUZVBT-UHFFFAOYSA-N	C18H16N4O3S				lincs	LSM-22865;	;formula	C18H16N4O3S
chebi:122595				N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		444.525	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C	SSJRVKKQRIQXRQ-ZSDSOXJFSA-N	InChI=1S/C23H32N4O5/c1-14-11-26(4)15(2)13-31-20-10-17(24-22(28)19-9-16(3)32-25-19)7-8-18(20)23(29)27(5)12-21(14)30-6/h7-10,14-15,21H,11-13H2,1-6H3,(H,24,28)/t14-,15+,21-/m0/s1	C23H32N4O5		chebi:24995		lincs	LSM-34038;	;formula	C23H32N4O5
chebi:116014				1-(3-fluorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33FN4O4	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C	IAEXBJMXVKONHW-MFEFFIJZSA-N	InChI=1S/C25H33FN4O4/c1-16-13-29(3)17(2)15-34-22-12-20(28-25(32)27-19-8-6-7-18(26)11-19)9-10-21(22)24(31)30(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17+,23-/m0/s1	472.553		chebi:24995		lincs	LSM-27470;	;formula	C25H33FN4O4
chebi:100851				LSM-12225		VHDWJFVGOVHSLC-QFWOEDSFSA-N	InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(26-14-8-9-15-27(26)35(32)4)25-13-7-6-12-24(25)21-42-29(22)19-34(3)43(39,40)30-17-11-10-16-28(30)41-5/h6-17,22-23,29,37H,18-21H2,1-5H3/t22-,23+,29+/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)C5=CC=CC=C5N2C)[C@H](C)CO	C33H39N3O6S	605.747		chebi:46867		lincs	LSM-12225;	;formula	C33H39N3O6S
chebi:90040				PS(18:0/22:5(7Z,10Z,13Z,16Z,19Z))		PSer(18:0/22:5w3)	PS(18:0/22:5n3)	PSer(18:0/22:5)	Phosphatidylserine(40:5)	InChI=1S/C46H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-/t42-,43+/m1/s1	Phosphatidylserine(18:0/22:5n3)	PZEFRSYCROBXSJ-AOWFZNJASA-N	PS(18:0/22:5w3)	PSer(18:0/22:5n3)	838.104	PSer(40:5)	[H][C@](COP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])(=O)O)(C(O)=O)N	C46H80NO10P	PS(40:5)	Phosphatidylserine(18:0/22:5)	Phosphatidylserine(18:0/22:5w3)	(2S)-2-amino-3-({[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid	1-Stearoyl-2-docosapentaenoyl-sn-glycero-3-phosphoserine	PS(18:0/22:5)		chebi:18303		wikipedia	Lecithin;	;hmdb	HMDB10166;	;metacyc	L-1-PHOSPHATIDYL-SERINE;	;formula	C46H80NO10P;	;pmid	20671299
chebi:69218				fatsicarpain C		C30H44O4	(3alpha)-3-hydroxy-23-oxooleana-11,13(18)-dien-28-oic acid	BICZFYRWUHELRT-KFYXPMKRSA-N	23-formyl-3alpha-hydroxyolean-11,13(18)-dien-28-oic acid	InChI=1S/C30H44O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7-8,18,21-23,32H,9-17H2,1-6H3,(H,33,34)/t21-,22-,23-,26+,27+,28-,29-,30+/m1/s1	468.66800	CC1(C)CC[C@@]2(CC[C@]3(C)C(C=C[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)=C2C1)C(O)=O		chebi:35868	chebi:17478		reaxys	21876587;	;formula	C30H44O4;	;pmid	21766884
chebi:125443				6-(dimethylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol		C12H17NO2	InChI=1S/C12H17NO2/c1-13(2)9-4-5-10-8(7-9)3-6-11(14)12(10)15/h3,6,9,14-15H,4-5,7H2,1-2H3	207.269	LSHRDKPBUUXBAF-UHFFFAOYSA-N	CN(C)C1CCC2=C(C1)C=CC(=C2O)O				lincs	LSM-36934;	;formula	C12H17NO2
chebi:62270				alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		C(=C/CCCCCCCCCCCCC)\\[C@@H](O)[C@@H](NC(*)=O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)NC(C)=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O)O	C(deca)	Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcbetaCer	(Gal)6 (Glc)1 (GlcNAc)3 (Cer)1	alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	Galalpha1-3Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcCer	N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	2071.059	C85H145N4O53R	N-[(2S,3R,4E)-1-{[alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide		chebi:62271		kegg	G10428;	;pmid	9076511	6194884	3479028	3164721;	;formula	C85H145N4O53R
chebi:121116				N'-[(6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-2-(phenylthio)acetohydrazide		InChI=1S/C15H14N2O2S/c18-14-9-5-4-6-12(14)10-16-17-15(19)11-20-13-7-2-1-3-8-13/h1-10,16H,11H2,(H,17,19)	C15H14N2O2S	C1=CC=C(C=C1)SCC(=O)NNC=C2C=CC=CC2=O	JJKIWVGNAKNCJA-UHFFFAOYSA-N	286.351				lincs	LSM-32559;	;formula	C15H14N2O2S
chebi:99912				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(pyridin-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		InChI=1S/C19H29N3O4/c1-2-21-19(24)9-16-3-4-17-18(26-16)13-25-12-15(23)11-22(17)10-14-5-7-20-8-6-14/h5-8,15-18,23H,2-4,9-13H2,1H3,(H,21,24)/t15-,16-,17-,18+/m1/s1	MKIQWJGRPCGZSV-TVFCKZIOSA-N	C19H29N3O4	363.452	CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2CC3=CC=NC=C3)O		chebi:18000		lincs	LSM-11291;	;formula	C19H29N3O4
chebi:108930				6-amino-1-(4-fluorophenyl)-3-methyl-4-thiophen-2-yl-5-pyrazolo[3,4-b]pyridinecarbonitrile		349.387	InChI=1S/C18H12FN5S/c1-10-15-16(14-3-2-8-25-14)13(9-20)17(21)22-18(15)24(23-10)12-6-4-11(19)5-7-12/h2-8H,1H3,(H2,21,22)	C18H12FN5S	UBLCHLNCMIOPPV-UHFFFAOYSA-N	CC1=NN(C2=C1C(=C(C(=N2)N)C#N)C3=CC=CS3)C4=CC=C(C=C4)F				lincs	LSM-20328;	;formula	C18H12FN5S
chebi:87625				erythrono-1,4-lactone		C4H6O4	D-erythronolactone	118.08800	SGMJBNSHAZVGMC-PWNYCUMCSA-N	(3R,4R)-3,4-dihydroxyoxolan-2-one	erythronic acid gamma-lactone	InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3-/m1/s1	O[C@@H]1COC(=O)[C@@H]1O		chebi:22950		hmdb	HMDB00349;	;reaxys	81073;	;formula	C4H6O4
chebi:120200				2-[(2R,3S,6S)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		GVTOYTHYWUUIIC-RDBSUJKOSA-N	305.326	C16H19NO5	InChI=1S/C16H19NO5/c1-21-15(19)9-12-7-8-13(14(10-18)22-12)17-16(20)11-5-3-2-4-6-11/h2-8,12-14,18H,9-10H2,1H3,(H,17,20)/t12-,13+,14+/m1/s1	COC(=O)C[C@H]1C=C[C@@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2		chebi:22702		lincs	LSM-31643;	;formula	C16H19NO5
chebi:114263				3,4-dimethoxy-N-[4-[oxo(1-piperidinyl)methyl]phenyl]benzamide		COC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)N3CCCCC3)OC	C21H24N2O4	SWTMZKPNUWCIFW-UHFFFAOYSA-N	InChI=1S/C21H24N2O4/c1-26-18-11-8-16(14-19(18)27-2)20(24)22-17-9-6-15(7-10-17)21(25)23-12-4-3-5-13-23/h6-11,14H,3-5,12-13H2,1-2H3,(H,22,24)	368.427		chebi:22702		lincs	LSM-25723;	;formula	C21H24N2O4
chebi:126118				1-[[(2R,3S,4S)-1-acetyl-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-3-propylurea		399.527	CCCNC(=O)NC[C@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3	C23H33N3O3	InChI=1S/C23H33N3O3/c1-3-13-24-23(29)25-14-20-22(21(15-27)26(20)16(2)28)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h7,9-12,20-22,27H,3-6,8,13-15H2,1-2H3,(H2,24,25,29)/t20-,21+,22-/m0/s1	ICLDRKSGEYCSHN-BDTNDASRSA-N				lincs	LSM-37685;	;formula	C23H33N3O3
chebi:125184				(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxo-1-azetidinyl)phenyl]methyl]-2-spiro[indole-3,2'-oxolane]one		C33H38N2O5Si	InChI=1S/C33H38N2O5Si/c1-22-31(41(3,4)26-15-13-25(39-2)14-16-26)29(18-20-36)40-33(22)27-7-5-6-8-28(27)35(32(33)38)21-23-9-11-24(12-10-23)34-19-17-30(34)37/h5-16,22,29,31,36H,17-21H2,1-4H3/t22-,29+,31-,33+/m0/s1	INJZEKVZBKVNHN-ZVTQMECVSA-N	570.752	C[C@H]1[C@@H]([C@H](O[C@@]12C3=CC=CC=C3N(C2=O)CC4=CC=C(C=C4)N5CCC5=O)CCO)[Si](C)(C)C6=CC=C(C=C6)OC		chebi:50695		lincs	LSM-36650;	;formula	C33H38N2O5Si
chebi:118970				N-[(2S,3S,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-1-phenylmethanesulfonamide		MDKMCQYBVAECJP-SOUVJXGZSA-N	InChI=1S/C15H24N2O4S/c16-9-8-13-6-7-14(15(10-18)21-13)17-22(19,20)11-12-4-2-1-3-5-12/h1-5,13-15,17-18H,6-11,16H2/t13-,14-,15+/m0/s1	C1C[C@@H]([C@H](O[C@@H]1CCN)CO)NS(=O)(=O)CC2=CC=CC=C2	C15H24N2O4S	328.429				lincs	LSM-30419;	;formula	C15H24N2O4S
chebi:101884				2-[(1S,3S,4aS,9aR)-6-[[(4-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		InChI=1S/C23H26FN3O5/c1-27(2)21(29)11-16-10-18-17-9-15(7-8-19(17)32-22(18)20(12-28)31-16)26-23(30)25-14-5-3-13(24)4-6-14/h3-9,16,18,20,22,28H,10-12H2,1-2H3,(H2,25,26,30)/t16-,18-,20-,22+/m0/s1	CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)F	443.469	C23H26FN3O5	HTNOASUNFPMBNX-JXYHXMIBSA-N				lincs	LSM-13245;	;formula	C23H26FN3O5
chebi:4260				D-Urobilinogen		590.711	C33H42N4O6	CCC1=C(C)C(=O)NC1Cc1[nH]c(Cc2[nH]c(CC3NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C	InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,26-27,34-35H,2,7,9-15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)	KSQFFJKKJAEKTB-UHFFFAOYSA-N	D-Urobilinogen				kegg	C05791;	;formula	C33H42N4O6
chebi:69886				ajugalide B		(1R,4R,4aR,5S,6R,8S,8aR)-8a-[(acetyloxy)methyl]-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxirane]-4,8-diyl diacetate	C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H]([C@@H](CC[C@]22CO2)OC(C)=O)[C@@]1(C)C[C@H](O)C1=CC(=O)OC1	InChI=1S/C26H36O10/c1-14-8-21(36-17(4)29)26(13-33-15(2)27)23(20(35-16(3)28)6-7-25(26)12-34-25)24(14,5)10-19(30)18-9-22(31)32-11-18/h9,14,19-21,23,30H,6-8,10-13H2,1-5H3/t14-,19+,20-,21+,23-,24+,25+,26-/m1/s1	C26H36O10	MBBUQNSETPVJDQ-KOOOSSTKSA-N	508.55800		chebi:47622	chebi:133131	chebi:50523	chebi:49193		pmid	21682262;	;formula	C26H36O10;	;reaxys	10132162
chebi:125820				LSM-37388		C25H32FN3O5S	505.604	MQBUIYBPLABUJR-STSQHVNTSA-N	InChI=1S/C25H32FN3O5S/c1-5-6-19-7-12-24-22(13-19)34-23(17(2)14-29(18(3)16-30)35(24,32)33)15-28(4)25(31)27-21-10-8-20(26)9-11-21/h5-13,17-18,23,30H,14-16H2,1-4H3,(H,27,31)/t17-,18+,23+/m1/s1	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)NC3=CC=C(C=C3)F)C)[C@@H](C)CO				lincs	LSM-37388;	;formula	C25H32FN3O5S
chebi:98338				N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C23H35N3O4	InChI=1S/C23H35N3O4/c1-15-12-25(3)16(2)14-30-20-10-9-18(24-22(27)17-7-6-8-17)11-19(20)23(28)26(4)13-21(15)29-5/h9-11,15-17,21H,6-8,12-14H2,1-5H3,(H,24,27)/t15-,16+,21+/m0/s1	417.543	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C	IMTXHMNNEPVREU-GCKMJXCFSA-N		chebi:24995		lincs	LSM-9717;	;formula	C23H35N3O4
chebi:115137				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C27H38N4O4/c1-6-7-26(32)29-22-8-9-23-24(14-22)35-18-20(3)31(16-21-10-12-28-13-11-21)15-19(2)25(34-5)17-30(4)27(23)33/h8-14,19-20,25H,6-7,15-18H2,1-5H3,(H,29,32)/t19-,20+,25-/m0/s1	JAZMVIWKDLKWHZ-DFIYOIEZSA-N	C27H38N4O4	482.616	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CC=NC=C3)C)OC)C		chebi:24995		lincs	LSM-26598;	;formula	C27H38N4O4
chebi:95868				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		YAZCQYURBLEIHO-SXDGJLEOSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	InChI=1S/C29H39N5O3/c1-22-17-33(23(2)20-35)29(36)10-7-15-34-27(16-30-31-34)21-37-28(22)19-32(3)18-24-11-13-26(14-12-24)25-8-5-4-6-9-25/h4-6,8-9,11-14,16,22-23,28,35H,7,10,15,17-21H2,1-3H3/t22-,23+,28+/m0/s1	505.653	C29H39N5O3		chebi:24995		lincs	LSM-7247;	;formula	C29H39N5O3
chebi:71326				callysponginol sulfate A(1-)		C24H41O6S	CCCCCC\\C=C/CCCCCCCCCCCCC#C[C@@H](OS([O-])(=O)=O)C(O)=O	InChI=1S/C24H42O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24(25)26)30-31(27,28)29/h7-8,23H,2-6,9-20H2,1H3,(H,25,26)(H,27,28,29)/p-1/b8-7-/t23-/m1/s1	(1R,16Z)-1-carboxytricos-16-en-2-yn-1-yl sulfate	YDLFOQAKBQDMDP-XBKFQHLESA-M	457.64400		chebi:58958		formula	C24H41O6S
chebi:94808				(2R)-2-[[(3S)-3-acetamido-3-carboxy-1-oxopropyl]amino]pentanedioic acid		GUCKKCMJTSNWCU-RQJHMYQMSA-N	C11H16N2O8	InChI=1S/C11H16N2O8/c1-5(14)12-7(11(20)21)4-8(15)13-6(10(18)19)2-3-9(16)17/h6-7H,2-4H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)(H,20,21)/t6-,7+/m1/s1	CC(=O)N[C@@H](CC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O	304.254		chebi:16670		lincs	LSM-6003;	;formula	C11H16N2O8
chebi:70145				robustaside G		DKNCSDJNWFKXEC-GEQWPRKQSA-N	C30H28O13	O[C@@H]1[C@@H](COC(=O)\\C=C\\C2(O)C=CC(=O)C=C2)O[C@@H](Oc2ccc(O)cc2)[C@H](OC(=O)\\C=C\\C2(O)C=CC(=O)C=C2)[C@H]1O	InChI=1S/C30H28O13/c31-18-1-3-21(4-2-18)41-28-27(43-24(35)10-16-30(39)13-7-20(33)8-14-30)26(37)25(36)22(42-28)17-40-23(34)9-15-29(38)11-5-19(32)6-12-29/h1-16,22,25-28,31,36-39H,17H2/b15-9+,16-10+/t22-,25-,26+,27-,28-/m1/s1	4-hydroxyphenyl 2,6-bis-O-[(2E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoyl]-beta-D-glucopyranoside	596.53550		chebi:51702	chebi:3992	chebi:22798		reaxys	21220923;	;formula	C30H28O13;	;pmid	21155593
chebi:96394				(2R)-2-[(4S,5S)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@@H]1CN(C)CC4CCOCC4)[C@H](C)CO	InChI=1S/C26H37N3O5S/c1-19-15-29(20(2)18-30)35(31,32)26-7-6-22(23-5-4-10-27-14-23)13-24(26)34-25(19)17-28(3)16-21-8-11-33-12-9-21/h4-7,10,13-14,19-21,25,30H,8-9,11-12,15-18H2,1-3H3/t19-,20+,25+/m0/s1	C26H37N3O5S	IXCMNLOSFSWDKI-WZOHSFFVSA-N	503.656		chebi:35618		lincs	LSM-7773;	;formula	C26H37N3O5S
chebi:127454				(6S,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		423.549	JRGGKERBHXAIAP-CQOQZXRMSA-N	InChI=1S/C25H33N3O3/c1-2-14-26-25(31)27-15-21-24(22(17-29)28(21)23(30)16-27)20-12-10-19(11-13-20)9-5-8-18-6-3-4-7-18/h10-13,18,21-22,24,29H,2-4,6-8,14-17H2,1H3,(H,26,31)/t21-,22-,24-/m1/s1	CCCNC(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4	C25H33N3O3				lincs	LSM-39012;	;formula	C25H33N3O3
chebi:48468				pyrimidinedicarboxylic acid		pyrimidinedicarboxylic acids		chebi:35692	chebi:78574		formula	
chebi:111982				1-cyclohexyl-3-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H40N4O4	InChI=1S/C25H40N4O4/c1-17-14-28(3)18(2)16-33-22-12-11-20(27-25(31)26-19-9-7-6-8-10-19)13-21(22)24(30)29(4)15-23(17)32-5/h11-13,17-19,23H,6-10,14-16H2,1-5H3,(H2,26,27,31)/t17-,18-,23+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C	460.610	ZWOJFBYNCHARNU-PNCHPQGNSA-N		chebi:24995		lincs	LSM-23395;	;formula	C25H40N4O4
chebi:81858				Coumafuryl		CC(=O)CC(c1ccco1)c1c(O)c2ccccc2oc1=O	JFIXKFSJCQNGEK-UHFFFAOYSA-N	Fumarin	InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3	298.29010	C17H14O5				cas	117-52-2;	;kegg	C18599;	;formula	C17H14O5
chebi:5094				Flindersine		227.259	InChI=1S/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16)	CC1(C)Oc2c(C=C1)c(=O)[nH]c1ccccc21	PXNMNABLQWUMCX-UHFFFAOYSA-N	Flindersine	C14H13NO2				cas	523-64-8;	;kegg	C10679;	;knapsack	C00002162;	;formula	C14H13NO2
chebi:17579		chebi:10355	chebi:40987	chebi:22834	chebi:12392		beta-carotene		beta,beta-carotene	beta-Karotin	536.87264	C40H56	all-trans-beta-carotene	BETA-CAROTENE	beta-Carotene	1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene)	InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+	CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	OENHQHLEOONYIE-JLTXGRSLSA-N				wikipedia	Beta_Carotene;	;pdbechem	BCR;	;kegg	C02094	D03101;	;formula	C40H56;	;lipid_maps_instance	LMPR01070001	LMPR01070000;	;cas	7235-40-7;	;metacyc	CPD1F-129;	;knapsack	C00000919;	;pmid	11332447	11677037	17625873	22489215	15949680	11182771	11962062	11171227	17851775	16338959	11359610	12081834	22309480	15789045	14976384	15695449	16563447	17004738	19480350	19888275	20515074	19852884	18794175	18767554	19896667	16036331	16087476	15113067	19703237	22575730	14764912	15333155	12891827	11714348	20074992	14997360	18429004	22428124	19669835	22534340	18766464	22079732	11382814	11567548	17708644	14658721	19574250	15909543	15949683	19937581;	;beilstein	1917416;	;hmdb	HMDB00561;	;come	MOL000093;	;reaxys	1917416
chebi:50030				thujene		Thujen	C10H16				formula	C10H16
chebi:110515				2-[(1S,3R,4aR,9aS)-6-[[(4-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		MPRUPAINZQILBH-BIJSTVTOSA-N	416.400	C21H21FN2O6	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)F)CO)CC(=O)O	InChI=1S/C21H21FN2O6/c22-11-1-3-12(4-2-11)23-21(28)24-13-5-6-17-15(7-13)16-8-14(9-19(26)27)29-18(10-25)20(16)30-17/h1-7,14,16,18,20,25H,8-10H2,(H,26,27)(H2,23,24,28)/t14-,16-,18+,20+/m1/s1				lincs	LSM-21962;	;formula	C21H21FN2O6
chebi:40139				(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid		(2R,4R)-APDC	InChI=1S/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,6-/m1/s1	N[C@]1(CN[C@H](C1)C(O)=O)C(O)=O	(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid	174.15468	C6H10N2O4	XZFMJVJDSYRWDQ-AWFVSMACSA-N		chebi:46794		beilstein	7411558;	;pdbechem	52A;	;formula	C6H10N2O4
chebi:82857				N-[cyano(2-thienyl)methyl]-4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxamide		320.43300	InChI=1S/C14H16N4OS2/c1-3-9-12(21-14(18-9)16-4-2)13(19)17-10(8-15)11-6-5-7-20-11/h5-7,10H,3-4H2,1-2H3,(H,16,18)(H,17,19)	CCNc1nc(CC)c(s1)C(=O)NC(C#N)c1cccs1	NQRFDNJEBWAUBL-UHFFFAOYSA-N	N-[cyano(2-thienyl)methyl]-4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxamide	C14H16N4OS2		chebi:18379		formula	C14H16N4OS2
chebi:113164				4-[[1-[(3,4-dichlorophenyl)methyl]-3-indolyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one		482.363	C24H21Cl2N5O2	BFNOZDAIYYYRGE-UHFFFAOYSA-N	InChI=1S/C24H21Cl2N5O2/c1-12-20(23(32)29-27-12)22(21-13(2)28-30-24(21)33)16-11-31(19-6-4-3-5-15(16)19)10-14-7-8-17(25)18(26)9-14/h3-9,11,22H,10H2,1-2H3,(H2,27,29,32)(H2,28,30,33)	CC1=C(C(=O)NN1)C(C2=CN(C3=CC=CC=C32)CC4=CC(=C(C=C4)Cl)Cl)C5=C(NNC5=O)C				lincs	LSM-24575;	;formula	C24H21Cl2N5O2
chebi:111984				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		InChI=1S/C28H36N4O5S2/c1-19-6-9-23(10-7-19)39(34,35)30-22-8-11-25-24(14-22)28(33)31(4)16-26(36-5)20(2)15-32(21(3)18-37-25)17-27-29-12-13-38-27/h6-14,20-21,26,30H,15-18H2,1-5H3/t20-,21-,26+/m1/s1	PEPLWFCUXOTHLS-YPCDYVTLSA-N	572.742	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4	C28H36N4O5S2		chebi:24995		lincs	LSM-23397;	;formula	C28H36N4O5S2
chebi:126102				[(3aS,4R,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-oxanyl)methanone		CQFOTEJANFUFPP-FGCOXFRFSA-N	424.509	CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CC(=CC=C4)F)C(=O)C5CCOCC5)CO	InChI=1S/C25H29FN2O3/c1-27-22-6-5-18(17-3-2-4-19(26)13-17)14-21(22)24-20(23(27)15-29)7-10-28(24)25(30)16-8-11-31-12-9-16/h2-6,13-14,16,20,23-24,29H,7-12,15H2,1H3/t20-,23+,24-/m1/s1	C25H29FN2O3				lincs	LSM-37669;	;formula	C25H29FN2O3
chebi:104370				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		454.563	C25H34N4O4	POIAECOHAGPJOS-XFAGBWLFSA-N	InChI=1S/C25H34N4O4/c1-17-13-29(14-20-7-6-10-26-12-20)18(2)16-33-23-9-8-21(27-19(3)30)11-22(23)25(31)28(4)15-24(17)32-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,27,30)/t17-,18-,24-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3		chebi:24995		lincs	LSM-15734;	;formula	C25H34N4O4
chebi:58856		chebi:65103		2,3-trans-enoyl CoA(4-)		(2E)-enoyl CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\[*]	C24H33N7O17P3SR	2,3-trans-enoyl coenzyme A(4-)	trans-2,3-didehydroacyl-CoA(4-)		chebi:58342		formula	C24H33N7O17P3SR
chebi:62085				dimyristoyl phosphatidic acid		3-(phosphonooxy)propane-1,2-diyl ditetradecanoate	592.78500	1-((Phosphonooxy)methyl)ethylene dimyristate	OZSITQMWYBNPMW-UHFFFAOYSA-N	CCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC	Tetradecanoic acid, 1-((phosphonooxy)methyl)-1,2-ethanediyl ester	InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)	C31H61O8P	Dimyristoylphosphatidic acid		chebi:16337		cas	30170-00-4;	;reaxys	1730426;	;formula	C31H61O8P
chebi:106049				N,N-diethyl-3-[(4-fluorophenyl)sulfonylamino]-4-(1-pyrrolidinyl)benzenesulfonamide		C20H26FN3O4S2	InChI=1S/C20H26FN3O4S2/c1-3-24(4-2)30(27,28)18-11-12-20(23-13-5-6-14-23)19(15-18)22-29(25,26)17-9-7-16(21)8-10-17/h7-12,15,22H,3-6,13-14H2,1-2H3	CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)N2CCCC2)NS(=O)(=O)C3=CC=C(C=C3)F	PGYYQMOLFCFCMF-UHFFFAOYSA-N	455.569				lincs	LSM-17410;	;formula	C20H26FN3O4S2
chebi:124384				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO	C34H41N3O4	555.708	VPBPSAFWKPFOOJ-GOFIJKOKSA-N	InChI=1S/C34H41N3O4/c1-23-19-37(24(2)22-38)33(39)18-29-17-30(35-34(40)28-13-14-28)15-16-31(29)41-32(23)21-36(3)20-25-9-11-27(12-10-25)26-7-5-4-6-8-26/h4-12,15-17,23-24,28,32,38H,13-14,18-22H2,1-3H3,(H,35,40)/t23-,24-,32-/m1/s1				lincs	LSM-35826;	;formula	C34H41N3O4
chebi:66550				largamide E		[H][C@]12CC[C@@H](O)N(C1=O)[C@@]([H])([C@H](C)O)C(=O)N(C)[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCc1ccc(O)cc1)NC(=O)[C@H](O)CO)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2	InChI=1S/C56H82ClN9O17/c1-26(2)22-38-49(75)60-37-19-21-42(72)66(54(37)80)46(30(8)68)55(81)65(10)39(24-33-16-20-40(70)35(57)23-33)50(76)63-44(28(5)6)56(82)83-31(9)45(53(79)61-38)64-52(78)43(27(3)4)62-47(73)29(7)58-48(74)36(59-51(77)41(71)25-67)13-11-12-32-14-17-34(69)18-15-32/h14-18,20,23,26-31,36-39,41-46,67-72H,11-13,19,21-22,24-25H2,1-10H3,(H,58,74)(H,59,77)(H,60,75)(H,61,79)(H,62,73)(H,63,76)(H,64,78)/t29-,30-,31+,36-,37-,38-,39-,41+,42+,43-,44-,45-,46-/m0/s1	C56H82ClN9O17	1188.75300	DDRDKAKGHUYAPS-NCLDEZEWSA-N	N-[(2R)-2,3-dihydroxypropanoyl]-5-(4-hydroxyphenyl)-L-norvalyl-L-alanyl-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-(3-chloro-4-hydroxybenzyl)-21-hydroxy-2-[(1S)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]-L-valinamide		chebi:35213		pmid	16930043;	;formula	C56H82ClN9O17;	;reaxys	10642521
chebi:51575				3-bromopyridine		Brc1cccnc1	3-pyridyl bromide	NYPYPOZNGOXYSU-UHFFFAOYSA-N	InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H	3-bromopyridine	C5H4BrN	157.99600		chebi:51573		cas	626-55-1;	;beilstein	105880;	;reaxys	105880;	;formula	C5H4BrN
chebi:58506				Ile(5)-angiotensin II dizwitterion		CZGUSIXMZVURDU-JZXHSEFVSA-N	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC([O-])=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C([O-])=O	InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1	C50H71N13O12	1046.17860				formula	C50H71N13O12
chebi:124317				4-(dimethylamino)-N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO	InChI=1S/C31H45N5O6/c1-21-18-36(22(2)20-37)30(39)17-23-16-25(32-29(38)8-7-15-34(3)4)11-14-27(23)42-28(21)19-35(5)31(40)33-24-9-12-26(41-6)13-10-24/h9-14,16,21-22,28,37H,7-8,15,17-20H2,1-6H3,(H,32,38)(H,33,40)/t21-,22-,28+/m1/s1	HJLKSNOGFODLMM-XJGOYTCSSA-N	583.720	C31H45N5O6				lincs	LSM-35759;	;formula	C31H45N5O6
chebi:114911				4-[[1,2-dioxo-2-(pyridin-4-ylmethylamino)ethyl]amino]benzoic acid butyl ester		355.388	C19H21N3O4	InChI=1S/C19H21N3O4/c1-2-3-12-26-19(25)15-4-6-16(7-5-15)22-18(24)17(23)21-13-14-8-10-20-11-9-14/h4-11H,2-3,12-13H2,1H3,(H,21,23)(H,22,24)	YEGSQJQQCCCHML-UHFFFAOYSA-N	CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C(=O)NCC2=CC=NC=C2		chebi:48470		lincs	LSM-26374;	;formula	C19H21N3O4
chebi:4167				D-glucopyranose		D-Glcp	D-glucopyranose	glucose	Dextrose	Grape sugar	D-Glucose	D-glucose	180.15588	WQZGKKKJIJFFOK-GASJEMHNSA-N	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1	C6H12O6	Glucose	Glc-OH	D-Glc	OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O		chebi:37661	chebi:17634		pmid	7524207	9501190	9506998	16901854	26812026	19913595	15987845	9140037	17439666	17928662	9545565	17336832;	;wikipedia	Glucose;	;kegg	D00009	C00031;	;hmdb	HMDB00122;	;gmelin	83256;	;formula	C6H12O6;	;cas	2280-44-6;	;beilstein	1281604;	;reaxys	1281604;	;knapsack	C00001122;	;metacyc	D-Glucose
chebi:30420				tetramethyltin		SnMe4	InChI=1S/4CH3.Sn/h4*1H3;	[SnMe4]	VXKWYPOMXBVZSJ-UHFFFAOYSA-N	(CH3)4Sn	tetramethyltin	tetramethylstannane	C[Sn](C)(C)C	178.84808	C4H12Sn				wikipedia	Tetramethyltin;	;beilstein	3647887;	;molbase	817;	;formula	C4H12Sn;	;gmelin	1938;	;cas	594-27-4;	;patent	US4216066;	;pmid	22007212	23320683;	;reaxys	3647887
chebi:102999				LSM-14345		593.711	InChI=1S/C32H36FN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(25-13-7-9-15-27(25)35(31)4)24-12-6-5-11-23(24)20-41-28(21)18-34(3)42(39,40)29-16-10-8-14-26(29)33/h5-16,21-22,28,37H,17-20H2,1-4H3/t21-,22+,28+/m1/s1	PCQGWFREXHAZIT-WENCSYSZSA-N	C32H36FN3O5S	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-14345;	;formula	C32H36FN3O5S
chebi:98916				1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		584.748	C32H48N4O6	InChI=1S/C32H48N4O6/c1-22-19-36(23(2)21-37)31(38)28-18-26(34(4)5)13-16-29(28)42-24(3)10-8-9-17-41-30(22)20-35(6)32(39)33-25-11-14-27(40-7)15-12-25/h11-16,18,22-24,30,37H,8-10,17,19-21H2,1-7H3,(H,33,39)/t22-,23+,24+,30+/m0/s1	IYJPIDGCXVWPNR-QXFFIUSXSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-10295;	;formula	C32H48N4O6
chebi:72519				sphingomyelin 36:2		728.5831876	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	C41H81N2O6P		chebi:64583		formula	C41H81N2O6P
chebi:106140				N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		InChI=1S/C24H33N5O5S/c1-6-7-8-9-19-10-20-23(25-11-19)34-21(17(2)12-29(24(20)31)18(3)15-30)13-28(5)35(32,33)22-14-27(4)16-26-22/h10-11,14,16-18,21,30H,6-7,12-13,15H2,1-5H3/t17-,18-,21+/m0/s1	CCCC#CC1=CC2=C(N=C1)O[C@@H]([C@H](CN(C2=O)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C	503.616	YVOLCZAPMPCUFP-BBTUJRGHSA-N	C24H33N5O5S		chebi:35618		lincs	LSM-17501;	;formula	C24H33N5O5S
chebi:60484				phosphatidylinositol dimannoside		phosphatidylinositol dimannosides		chebi:24410		pmid	2546701;	;formula	
chebi:4909		chebi:126431		etodolac		etodolac	(1,8-Diethyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indol-1-yl)-acetic acid	1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-ylacetic acid	(1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetic acid	CCc1cccc2c3CCOC(CC)(CC(O)=O)c3[nH]c12	InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)	etodolacum	(+-)-1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid	ETODOLIC ACID	C17H21NO3	287.35350	etodolaco	NNYBQONXHNTVIJ-UHFFFAOYSA-N	1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid	1,3,4,9-tetrahydro-1,8-diethylpyrano(3,4-b)indole-1-acetic acid	ETODOLAC		chebi:25384		wikipedia	Etodolac;	;lincs	LSM-1781;	;kegg	D00315;	;hmdb	HMDB14887;	;formula	287.35350	C17H21NO3;	;patent	US3939178	DE2301525;	;cas	41340-25-4;	;drugbank	DB00749;	;pmid	2970548	15369391	2527995
chebi:111291				1,3-dimethyl-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione		CN1C(=O)C(=CC2=CC=CC=C2OCCOC3=CC=C(C=C3)[N+](=O)[O-])C(=O)N(C1=O)C	425.392	HKLPLZNWZKJBJP-UHFFFAOYSA-N	C21H19N3O7	InChI=1S/C21H19N3O7/c1-22-19(25)17(20(26)23(2)21(22)27)13-14-5-3-4-6-18(14)31-12-11-30-16-9-7-15(8-10-16)24(28)29/h3-10,13H,11-12H2,1-2H3		chebi:35618		lincs	LSM-22747;	;formula	C21H19N3O7
chebi:113204				N-[2,2,2-trichloro-1-[[sulfanylidene-(2,4,6-trimethylanilino)methyl]amino]ethyl]benzamide		C19H20Cl3N3OS	444.807	GMUWTCFDEBOQKF-UHFFFAOYSA-N	CC1=CC(=C(C(=C1)C)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=CC=C2)C	InChI=1S/C19H20Cl3N3OS/c1-11-9-12(2)15(13(3)10-11)23-18(27)25-17(19(20,21)22)24-16(26)14-7-5-4-6-8-14/h4-10,17H,1-3H3,(H,24,26)(H2,23,25,27)				lincs	LSM-24615;	;formula	C19H20Cl3N3OS
chebi:99617				LSM-10996		C25H37N5O5	RTKWEIPARALZJI-SQMBMXPBSA-N	InChI=1S/C25H37N5O5/c31-16-18-20-15-29-19(7-3-8-21(29)32)23(30(20)25(34)27-17-5-1-2-6-17)22(18)24(33)26-9-4-10-28-11-13-35-14-12-28/h3,7-8,17-18,20,22-23,31H,1-2,4-6,9-16H2,(H,26,33)(H,27,34)/t18-,20-,22+,23+/m1/s1	C1CCC(C1)NC(=O)N2[C@@H]3CN4C(=O)C=CC=C4[C@H]2[C@H]([C@@H]3CO)C(=O)NCCCN5CCOCC5	487.593		chebi:46770		lincs	LSM-10996;	;formula	C25H37N5O5
chebi:127470				4-[[[(2R,3R)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	DHFYMYKOVLGPGL-GNMOFYLKSA-N	InChI=1S/C31H42N4O6/c1-20-16-35(21(2)19-36)29(37)25-10-7-11-26(33-31(40)32-24-8-5-4-6-9-24)28(25)41-27(20)18-34(3)17-22-12-14-23(15-13-22)30(38)39/h7,10-15,20-21,24,27,36H,4-6,8-9,16-19H2,1-3H3,(H,38,39)(H2,32,33,40)/t20-,21-,27+/m1/s1	C31H42N4O6	566.690		chebi:22723		lincs	LSM-39028;	;formula	C31H42N4O6
chebi:81305				7-Oxateasterone		(22R,23R,24S)-3beta,22,23-Trihydroxy-7-oxa-5alpha-ergostane-6-one	464.67770	CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3COC(=O)C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C	InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18-,19?,20?,21?,22?,23?,24+,25+,27+,28+/m0/s1	LLFIMDUWAVPJEJ-DFZGJWFWSA-N	C28H48O5				kegg	C17733;	;formula	C28H48O5
chebi:126276				(6R,7R,8S)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[(4-methylphenyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		430.515	InChI=1S/C27H27FN2O2/c1-18-6-8-19(9-7-18)14-29-15-24-27(25(17-31)30(24)26(32)16-29)21-12-10-20(11-13-21)22-4-2-3-5-23(22)28/h2-13,24-25,27,31H,14-17H2,1H3/t24-,25+,27+/m0/s1	MTLIKKOEYLZGAR-ZWEKWIFMSA-N	CC1=CC=C(C=C1)CN2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=CC=C5F	C27H27FN2O2				lincs	LSM-37842;	;formula	C27H27FN2O2
chebi:6738				Melochinone		COc1c(C)[nH]c2ccc3c(CCCC=C3c3ccccc3)c2c1=O	331.408	InChI=1S/C22H21NO2/c1-14-22(25-2)21(24)20-18-11-7-6-10-16(15-8-4-3-5-9-15)17(18)12-13-19(20)23-14/h3-5,8-10,12-13H,6-7,11H2,1-2H3,(H,23,24)	Melochinone	DNBWHNVLJOVDJI-UHFFFAOYSA-N	C22H21NO2				cas	57609-68-4;	;kegg	C10727;	;knapsack	C00002188;	;formula	C22H21NO2
chebi:87672				new fuchsin free base		InChI=1S/C22H23N3/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18/h4-12,23H,24-25H2,1-3H3	C=1C(=CC(=C(C1)N)C)C(=C2C=C(C(=N)C=C2)C)C=3C=C(C(=CC3)N)C	MUFPRITXEIBEMS-UHFFFAOYSA-N	4,4'-[(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methylene]bis(2-methylaniline)	C22H23N3	329.439		chebi:24783		wikipedia	New_fuchsine;	;reaxys	3417309;	;formula	C22H23N3
chebi:48397				methanediol		Methandiol	Methylene glycol	CH4O2	methanediol	OCO	48.04126	formaldehyde hydrate	InChI=1S/CH4O2/c2-1-3/h2-3H,1H2	CKFGINPQOCXMAZ-UHFFFAOYSA-N	dihydroxymethane		chebi:63733		cas	463-57-0;	;beilstein	1730798;	;wikipedia	Methanediol;	;reaxys	1730798;	;formula	CH4O2
chebi:112090				1-[(4R,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C25H41N5O5/c1-16(2)26-25(33)27-19-9-10-21-20(11-19)24(32)29(7)13-22(34-8)17(3)12-30(18(4)15-35-21)23(31)14-28(5)6/h9-11,16-18,22H,12-15H2,1-8H3,(H2,26,27,33)/t17-,18-,22-/m1/s1	C25H41N5O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	AWYPCRXSVTZAPT-JBYIUTFZSA-N	491.625		chebi:24995		lincs	LSM-23503;	;formula	C25H41N5O5
chebi:87413				phenethyl butyrate		C12H16O2	Phenethyl 2-methylpropanoate	192.25420	WFNDDSQUKATKNX-UHFFFAOYSA-N	2-phenylethyl butanoate	butanoic acid 2-phenylethyl ester	CCCC(=O)OCCc1ccccc1	InChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3		chebi:50477		cas	103-52-6;	;hmdb	HMDB35014;	;reaxys	1955788;	;formula	C12H16O2
chebi:51576				4-bromopyridine		InChI=1S/C5H4BrN/c6-5-1-3-7-4-2-5/h1-4H	BSDGZUDFPKIYQG-UHFFFAOYSA-N	Brc1ccncc1	4-pyridyl bromide	C5H4BrN	157.99600		chebi:51573		cas	1120-87-2;	;beilstein	1563;	;formula	C5H4BrN
chebi:102294				(3S,6aR,8R,10aR)-N-(3-chlorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3C(=O)NC4=CC(=CC=C4)Cl)O	C26H32ClN3O5	InChI=1S/C26H32ClN3O5/c1-17(18-6-3-2-4-7-18)28-25(32)13-22-10-11-23-24(35-22)16-34-15-21(31)14-30(23)26(33)29-20-9-5-8-19(27)12-20/h2-9,12,17,21-24,31H,10-11,13-16H2,1H3,(H,28,32)(H,29,33)/t17-,21+,22-,23-,24+/m1/s1	QYSMODXJNCJWNA-UZKJWJASSA-N	502.003				lincs	LSM-13647;	;formula	C26H32ClN3O5
chebi:67948				2alpha,3beta,23-trihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopynoside		arjunolic acid-28-O-glucoside	InChI=1S/C36H58O10/c1-31(2)11-13-36(30(44)46-29-27(42)26(41)25(40)22(17-37)45-29)14-12-34(5)19(20(36)15-31)7-8-24-32(3)16-21(39)28(43)33(4,18-38)23(32)9-10-35(24,34)6/h7,20-29,37-43H,8-18H2,1-6H3/t20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,32-,33-,34+,35+,36-/m0/s1	1-O-[2alpha,3beta,23-trihydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	CJHYKSSBQRABTM-XJWBRSAFSA-N	C36H58O10	650.83970		chebi:33308	chebi:22798		pmid	21309591;	;formula	C36H58O10;	;reaxys	1415971
chebi:83245				N-(2-hydroxyacyl)-beta-D-galactosylsphingosine		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*]	C26H48NO9R	N-(2-hydroxyacyl)-beta-D-galactosyl-sphing-4-enine	N-(2-hydroxyacyl)-beta-D-galactosylsphing-4-enine		chebi:18390		formula	C26H48NO9R
chebi:83727				long-chain 2,3-trans-enoyl CoA(4-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\[*]	a long-chain (2E)-enoyl-CoA	C24H33N7O17P3SR		chebi:58856		metacyc	Long-Chain-Trans-23-Dehydroacyl-CoA;	;formula	C24H33N7O17P3SR
chebi:68321				(E,E)-bastadin 19		1019.12000	O\\N=C1/Cc2cc(Br)c(Oc3cc(C\\C(C(=O)NCCc4cc(Br)c(O)c(Oc5ccc(CCNC1=O)cc5Br)c4)=N/O)cc(Br)c3O)c(Br)c2	InChI=1S/C34H27Br5N4O8/c35-20-7-16-1-2-27(20)50-28-14-17(8-21(36)30(28)44)4-6-41-34(47)26(43-49)13-19-9-22(37)31(45)29(15-19)51-32-23(38)10-18(11-24(32)39)12-25(42-48)33(46)40-5-3-16/h1-2,7-11,14-15,44-45,48-49H,3-6,12-13H2,(H,40,46)(H,41,47)/b42-25+,43-26+	bastadin-19	AHBBQQLIUBAPCY-DCRHPOARSA-N	C34H27Br5N4O8	(12E,25E)-5,16,21,32,36-pentabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.2(20,23).1(3,7).1(14,18)]octatriaconta-1(32),3(38),4,6,14(37),15,17,20,22,30,33,35-dodecaene-11,26-dione		chebi:24983	chebi:24995	chebi:37407		pmid	20102170	21214221;	;formula	C34H27Br5N4O8;	;reaxys	7406357
chebi:3374				capsaicin		305.41190	COc1cc(CNC(=O)CCCC\\C=C\\C(C)C)ccc1O	(6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide	(E)-8-Methyl-N-vanillyl-6-nonenamide	trans-8-Methyl-N-vanillyl-6-nonenamide	Zostrix	Isodecenoic acid vanillylamide	InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+	YKPUWZUDDOIDPM-SOFGYWHQSA-N	Capsaicin	C18H27NO3		chebi:46931		cas	404-86-4;	;beilstein	2816484;	;kegg	D00250	C06866;	;wikipedia	Capsaicin;	;formula	C18H27NO3
chebi:90905				DEL-22379		InChI=1S/C26H28N4O3/c1-33-19-6-8-23-20(15-19)17(16-27-23)13-22-21-14-18(5-7-24(21)29-26(22)32)28-25(31)9-12-30-10-3-2-4-11-30/h5-8,13-16,27H,2-4,9-12H2,1H3,(H,28,31)(H,29,32)/b22-13-	N-{(3Z)-3-[(5-methoxy-1H-indol-3-yl)methylene]-2-oxo-2,3-dihydro-1H-indol-5-yl}-3-(piperidin-1-yl)propionamide	DEL22379	N-{(3Z)-3-[(5-methoxy-1H-indol-3-yl)methylene]-2-oxo-2,3-dihydro-1H-indol-5-yl}-3-(piperidin-1-yl)propanamide	INQUULPXCZAKMS-XKZIYDEJSA-N	C(CCN1CCCCC1)(NC2=CC/3=C(NC(\\C3=C/C4=CNC5=C4C=C(C=C5)OC)=O)C=C2)=O	C26H28N4O3	444.527		chebi:51751	chebi:38459		pmid	26267534;	;formula	C26H28N4O3;	;reaxys	18638308
chebi:115760				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		ACBVZQMFXFPRGI-PMUMKWKESA-N	InChI=1S/C20H31N3O4/c1-6-19(24)22-15-7-8-16-17(9-15)27-12-14(3)21-10-13(2)18(26-5)11-23(4)20(16)25/h7-9,13-14,18,21H,6,10-12H2,1-5H3,(H,22,24)/t13-,14+,18+/m0/s1	C20H31N3O4	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN[C@@H](CO2)C)C)OC)C	377.479		chebi:24995		lincs	LSM-27217;	;formula	C20H31N3O4
chebi:117208				N'-[(5-methoxy-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-4,6-diphenyl-2-pyrimidinecarbohydrazide		FEEPWGKUKUKHNK-UHFFFAOYSA-N	InChI=1S/C25H20N4O3/c1-32-22-14-8-13-19(23(22)30)16-26-29-25(31)24-27-20(17-9-4-2-5-10-17)15-21(28-24)18-11-6-3-7-12-18/h2-16,26H,1H3,(H,29,31)	424.452	C25H20N4O3	COC1=CC=CC(=CNNC(=O)C2=NC(=CC(=N2)C3=CC=CC=C3)C4=CC=CC=C4)C1=O				lincs	LSM-28657;	;formula	C25H20N4O3
chebi:17549		chebi:2034	chebi:20547		5-aminolevulinic acid		131.12990	InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)	5-Amino-4-oxovaleric acid	delta-aminolevulinic acid	delta-ALA	dALA	C5H9NO3	NCC(=O)CCC(O)=O	5-Amino-4-oxopentanoate	5-ALA	aminolevulinic acid	5-Aminolevulinate	ZGXJTSGNIOSYLO-UHFFFAOYSA-N	5-amino-4-oxopentanoic acid		chebi:35950	chebi:35931		wikipedia	Aminolevulinic_acid;	;cas	106-60-5;	;lincs	LSM-5677;	;kegg	D07567	C00430;	;hmdb	HMDB01149;	;formula	C5H9NO3;	;beilstein	1759139;	;drugbank	DB00855;	;pmid	15996585	23291627	23242333	23299429	22378066	19378778	22700502	11303952	23360321	15756058	23307195	18982627	23339045	7890117;	;knapsack	C00007378;	;reaxys	1759139
chebi:70048				Xylopimarane		CC1(C)CCCc2c3CC[C@](C)(C=C)[C@H](O)c3c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12	C25H36O8	InChI=1S/C25H36O8/c1-5-25(4)10-8-12-13-7-6-9-24(2,3)16(13)18(28)21(15(12)22(25)31)33-23-20(30)19(29)17(27)14(11-26)32-23/h5,14,17,19-20,22-23,26-31H,1,6-11H2,2-4H3/t14-,17-,19+,20-,22-,23-,25+/m1/s1	GQECNZJTMLRIAM-DWRPHZCTSA-N	(7R,8S)-8,10-Dihydroxy-1,1,7-trimethyl-7-vinyl-1,2,3,4,5,6,7,8-octahydro-9-phenanthrenyl alpha-D-glucopyranoside	464.54850				pmid	21226484;	;formula	C25H36O8
chebi:58078				CDP-3,6-dideoxy-D-mannose(2-)		CDP-3,6-dideoxy-D-mannose dianion	JHEDABDMLBOYRG-AFDCTPMMSA-L	C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@@H](O)C[C@@H]1O	InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,7+,8+,9-,11-,12-,13-,14?/m1/s1	CDP-3,6-dideoxy-D-mannose	531.30230	C15H23N3O14P2	cytidine 5'-[3-(3,6-dideoxy-D-arabino-hexopyranosyl) diphosphate]				formula	C15H23N3O14P2
chebi:83614				(S)-fenticonazole(1+)		ZCJYUTQZBAIHBS-XMMPIXPASA-O	(S)-fenticonazole cation	456.40700	InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2/p+1/t24-/m1/s1	C24H21Cl2N2OS	[H+].Clc1ccc([C@@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1				formula	C24H21Cl2N2OS
chebi:112146				2-methoxy-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C	C21H33N3O5	InChI=1S/C21H33N3O5/c1-14-10-23(3)15(2)12-29-18-8-7-16(22-20(25)13-27-5)9-17(18)21(26)24(4)11-19(14)28-6/h7-9,14-15,19H,10-13H2,1-6H3,(H,22,25)/t14-,15+,19+/m1/s1	GMHRVVGQOPSCBZ-VCBZYWHSSA-N	407.505		chebi:24995		lincs	LSM-23558;	;formula	C21H33N3O5
chebi:45791				triethylammonium ion		TEAH	InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3/p+1	TRIETHYLAMMONIUM ION	N,N-diethylethanaminium	Triethylammonium cation	102.19790	C6H16N	ZMANZCXQSJIPKH-UHFFFAOYSA-O	CC[NH+](CC)CC				beilstein	10775110;	;cas	17440-81-2;	;pdbechem	TEA;	;gmelin	26284;	;formula	C6H16N
chebi:102541				2-[(2R,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide		CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@H](CC[C@@H](O3)CC(=O)NCC4=CC=CC=C4F)N(C2=O)C	C25H30FN3O6S	519.588	MAZJZTZSELFTOO-JZWVFAODSA-N	InChI=1S/C25H30FN3O6S/c1-3-36(32,33)28-17-8-11-22-19(12-17)25(31)29(2)21-10-9-18(35-23(21)15-34-22)13-24(30)27-14-16-6-4-5-7-20(16)26/h4-8,11-12,18,21,23,28H,3,9-10,13-15H2,1-2H3,(H,27,30)/t18-,21+,23+/m1/s1		chebi:35358		lincs	LSM-13888;	;formula	C25H30FN3O6S
chebi:124288				1-cyclohexyl-3-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C24H38N4O4	446.584	InChI=1S/C24H38N4O4/c1-16-13-28(17(2)15-29)23(30)20-12-19(10-11-21(20)32-22(16)14-27(3)4)26-24(31)25-18-8-6-5-7-9-18/h10-12,16-18,22,29H,5-9,13-15H2,1-4H3,(H2,25,26,31)/t16-,17-,22-/m0/s1	VXFJIZOVTNBNAE-HOIFWPIMSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C)[C@@H](C)CO		chebi:35618		lincs	LSM-35730;	;formula	C24H38N4O4
chebi:88865				1,3-Di-tert-butylbenzene		1,3-di-tert-butylbenzene	InChI=1S/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3	C14H22	190.325	ILNDSSCEZZFNGE-UHFFFAOYSA-N	CC(C)(C)C=1C=CC=C(C1)C(C)(C)C				hmdb	HMDB61923;	;pmid	21970810	17285654	21405997	22609166	12816484;	;formula	C14H22
chebi:112678				2-[2,5-diethoxy-4-(4-morpholinyl)anilino]-1-(4-methyl-1-piperidinyl)-1-propanone		CCOC1=CC(=C(C=C1N2CCOCC2)OCC)NC(C)C(=O)N3CCC(CC3)C	InChI=1S/C23H37N3O4/c1-5-29-21-16-20(25-11-13-28-14-12-25)22(30-6-2)15-19(21)24-18(4)23(27)26-9-7-17(3)8-10-26/h15-18,24H,5-14H2,1-4H3	419.558	C23H37N3O4	DFCOTVQVNTXONE-UHFFFAOYSA-N				lincs	LSM-24088;	;formula	C23H37N3O4
chebi:94861				N-[(3R,9S,10R)-9-[[[anilino(oxo)methyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C36H52N4O6	636.823	InChI=1S/C36H52N4O6/c1-25-22-40(26(2)24-41)35(43)31-21-30(37-34(42)28-14-7-5-8-15-28)18-19-32(31)46-27(3)13-11-12-20-45-33(25)23-39(4)36(44)38-29-16-9-6-10-17-29/h6,9-10,16-19,21,25-28,33,41H,5,7-8,11-15,20,22-24H2,1-4H3,(H,37,42)(H,38,44)/t25-,26+,27-,33-/m1/s1	LCGKYSOTAAWDQI-GLPSKGHJSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4		chebi:24995		lincs	LSM-6080;	;formula	C36H52N4O6
chebi:18843				1'-(8alpha-FAD)-L-histidine		(S)-2-amino-3-(1-[8alpha riboflavin 5'-(trihydrogen diphosphate) 5'->5'-ester_with_adenosine]imidazol-4-yl)propanoic acid	tele-(8alpha-FAD)-histidine	1'-(8alpha-FAD)-L-histidine	tau-(8alpha-FAD)-histidine	8alpha-[N(1)-histidyl]FAD		chebi:18613		formula	
chebi:108633				1-tetradecanoyl-2-hexadecanoyl-3-octadecanoyl-sn-glycerol		TG(14:0/16:0/18:0)	C51H98O6	TG(14:0/16:0/18:0)[iso6]	(2R)-2-(hexadecanoyloxy)-3-(tetradecanoyloxy)propyl octadecanoate	1-myristoyl-2-palmitoyl-3-stearoyl-sn-glycerol	InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3/t48-/m1/s1	O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC	807.322	JTDPHURHZMZJHD-QSCHNALKSA-N		chebi:64615	chebi:85870		pmid	24114462;	;formula	C51H98O6;	;lipid_maps_instance	LMGL03014225
chebi:108694				(2R,3R)-10-amino-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one		307.389	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N)O[C@H]1CNC)[C@@H](C)CO	CZXYLKJVFUIZEK-SUNKGSAMSA-N	C16H25N3O3	InChI=1S/C16H25N3O3/c1-10-8-19(11(2)9-20)16(21)12-5-4-6-13(17)15(12)22-14(10)7-18-3/h4-6,10-11,14,18,20H,7-9,17H2,1-3H3/t10-,11+,14+/m1/s1		chebi:35618		lincs	LSM-20093;	;formula	C16H25N3O3
chebi:113330				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		AYVSZOBZIZEFEA-DXIQSLLYSA-N	C23H35N5O3	429.557	InChI=1S/C23H35N5O3/c1-18-13-27(19(2)16-29)23(30)10-7-11-28-21(12-24-25-28)17-31-22(18)15-26(3)14-20-8-5-4-6-9-20/h4-6,8-9,12,18-19,22,29H,7,10-11,13-17H2,1-3H3/t18-,19+,22+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3)[C@@H](C)CO		chebi:24995		lincs	LSM-24741;	;formula	C23H35N5O3
chebi:61533				alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate		C79H129N3O22P2	4-acetamido-4,6-dideoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-mannopyranuronosyl-(1->4)-2-acetamido-2-deoxy-1-OO-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphory)oxy]phosphoryl}-D-glucopyranose	C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O)O[C@@H]2C(O)=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O	1534.82400	PSONHUYFSWYIME-BINAQSQKSA-N	InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78?,79-/m1/s1		chebi:26186		formula	C79H129N3O22P2
chebi:66285				quercetin 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside]		InChI=1S/C36H36O18/c1-14-26(43)30(47)34(54-35-31(48)29(46)27(44)23(52-35)13-49-24(42)9-4-15-2-6-17(37)7-3-15)36(50-14)53-33-28(45)25-21(41)11-18(38)12-22(25)51-32(33)16-5-8-19(39)20(40)10-16/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3/b9-4+/t14-,23+,26-,27+,29-,30+,31+,34+,35-,36-/m0/s1	[H][C@]1(O[C@H](COC(=O)\\C=C\\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@H]1O)Oc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1	LSMKTLJKBSXMMR-WLKGHKDFSA-N	756.66020	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-2-O-{6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}-alpha-L-mannopyranoside	C36H36O18		chebi:36087		pmid	11738417;	;formula	C36H36O18;	;reaxys	6887782
chebi:102395				N-[(1R,3R,4aS,9aR)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C26H31N3O5	CCIDSNZUNACLPU-RIPRBREISA-N	465.542	InChI=1S/C26H31N3O5/c30-15-23-25-21(12-19(33-23)13-24(31)28-17-6-2-1-3-7-17)20-11-18(8-9-22(20)34-25)29-26(32)16-5-4-10-27-14-16/h4-5,8-11,14,17,19,21,23,25,30H,1-3,6-7,12-13,15H2,(H,28,31)(H,29,32)/t19-,21+,23-,25-/m1/s1	C1CCC(CC1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5				lincs	LSM-13746;	;formula	C26H31N3O5
chebi:131547				N-pentacosanoyl-14-methylhexadecasphinganine		WAJIHIOIIDMFCX-XRCKYFATSA-N	C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO	InChI=1S/C42H85NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-42(46)43-40(38-44)41(45)36-33-30-27-25-24-26-29-32-35-39(3)5-2/h39-41,44-45H,4-38H2,1-3H3,(H,43,46)/t39?,40-,41+/m0/s1	652.131	N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]pentacosanamide	Cer 42:0;3	Cer (d17:0;3/25:0)	C42H85NO3		chebi:17761		pmid	23894595;	;formula	C42H85NO3
chebi:85611				triplatin tetranitrate		BBR 3464	RMFNGLHOFHJMHN-UHFFFAOYSA-L	1238.77000	InChI=1S/2C6H16N2.2ClH.4NO3.6H3N.3Pt/c2*7-5-3-1-2-4-6-8;;;4*2-1(3)4;;;;;;;;;/h2*1-8H2;2*1H;;;;;6*1H3;;;/q;;;;4*-1;;;;;;;3*+2/p-2	[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O.[NH3+][Pt--]([NH3+])(Cl)[NH2+]CCCCCC[NH2+][Pt--]([NH3+])([NH3+])[NH2+]CCCCCC[NH2+][Pt--]([NH3+])([NH3+])Cl	(SP-4-1)-Diamminebis((SP-4-2)-diamminechloroplatinum(pi) (mu-hexane-1,6-diamine))platinum tetranitrate	BBR3464	C12H50Cl2N14O12Pt3	triplatin tetranitrate				wikipedia	Triplatin_tetranitrate;	;cas	172903-00-3;	;pmid	23869783	20833634	21893159	24884683	9658208	25407898	22886151;	;formula	C12H50Cl2N14O12Pt3
chebi:124244				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		462.583	QKNVOCCOOAXREN-SVMVAKDDSA-N	InChI=1S/C24H38N4O5/c1-17-15-28(18(2)16-29)24(31)13-19-12-20(4-5-21(19)33-22(17)14-25-3)26-23(30)6-7-27-8-10-32-11-9-27/h4-5,12,17-18,22,25,29H,6-11,13-16H2,1-3H3,(H,26,30)/t17-,18+,22-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CNC)[C@H](C)CO	C24H38N4O5				lincs	LSM-35686;	;formula	C24H38N4O5
chebi:34809				LY395153		C19H24N2O3S	InChI=1S/C19H24N2O3S/c1-14(2)25(23,24)20-13-15(3)16-9-11-18(12-10-16)21-19(22)17-7-5-4-6-8-17/h4-12,14-15,20H,13H2,1-3H3,(H,21,22)	CC(C)S(=O)(=O)NCC(C)c1ccc(NC(=O)c2ccccc2)cc1	SQLIWPPPMPRBNN-UHFFFAOYSA-N	LY395153	360.472		chebi:22702		kegg	C13676;	;formula	C19H24N2O3S
chebi:7909				Pandamine		552.706	STKZKAJIJHJDCQ-CVCFRWPJSA-N	InChI=1S/C31H44N4O5/c1-7-20(4)27(35(5)6)31(39)34-26-28(19(2)3)40-23-15-13-22(14-16-23)25(36)18-32-29(37)24(33-30(26)38)17-21-11-9-8-10-12-21/h8-16,19-20,24-28,36H,7,17-18H2,1-6H3,(H,32,37)(H,33,38)(H,34,39)/t20-,24-,25?,26-,27-,28-/m0/s1	CC[C@H](C)[C@H](N(C)C)C(=O)N[C@H]1[C@@H](Oc2ccc(cc2)C(O)CNC(=O)[C@H](Cc2ccccc2)NC1=O)C(C)C	Pandamine	C31H44N4O5		chebi:23449		cas	10233-81-5;	;kegg	C10012;	;knapsack	C00002007;	;formula	C31H44N4O5
chebi:66361				Viridamide A		CC[C@H](C)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)CCCC(CCCC#C)OC)C(C)C)C(C)C)C(=O)N1CCC[C@H]1C(=O)OC	862.14700	InChI=1S/C46H79N5O10/c1-16-19-20-23-33(59-14)24-21-26-35(52)49(12)39(31(10)17-2)42(54)47-36(28(4)5)41(53)48-37(29(6)7)43(55)50(13)38(30(8)9)46(58)61-40(32(11)18-3)44(56)51-27-22-25-34(51)45(57)60-15/h1,28-34,36-40H,17-27H2,2-15H3,(H,47,54)(H,48,53)/t31-,32-,33?,34-,36-,37-,38-,39-,40-/m0/s1	XKUKFJXRMIGFKU-QHUKCZFVSA-N	C46H79N5O10		chebi:23643		pmid	18715036;	;formula	C46H79N5O10
chebi:127819				1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C34H48N4O7/c1-22-17-38(23(2)20-39)33(40)28-15-26(35-34(41)36-27-11-13-30-31(16-27)44-21-43-30)10-12-29(28)45-24(3)7-5-6-14-42-32(22)19-37(4)18-25-8-9-25/h10-13,15-16,22-25,32,39H,5-9,14,17-21H2,1-4H3,(H2,35,36,41)/t22-,23-,24-,32+/m0/s1	624.769	C34H48N4O7	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)CC5CC5	HYEFXMLKRFQNEN-OMFJNPMTSA-N		chebi:24995		lincs	LSM-39375;	;formula	C34H48N4O7
chebi:108396				3-(4-fluorophenyl)-6-[2-oxo-2-(1-pyrrolidinyl)ethyl]-7-triazolo[4,5-d]pyrimidinone		InChI=1S/C16H15FN6O2/c17-11-3-5-12(6-4-11)23-15-14(19-20-23)16(25)22(10-18-15)9-13(24)21-7-1-2-8-21/h3-6,10H,1-2,7-9H2	C1CCN(C1)C(=O)CN2C=NC3=C(C2=O)N=NN3C4=CC=C(C=C4)F	C16H15FN6O2	VHIKNYNWTQLQAU-UHFFFAOYSA-N	342.328				lincs	LSM-19772;	;formula	C16H15FN6O2
chebi:118011				1-(4-fluorophenyl)-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]urea		C1C[C@H]([C@H](O[C@H]1CC(=O)N2CCOCC2)CO)NC(=O)NC3=CC=C(C=C3)F	InChI=1S/C19H26FN3O5/c20-13-1-3-14(4-2-13)21-19(26)22-16-6-5-15(28-17(16)12-24)11-18(25)23-7-9-27-10-8-23/h1-4,15-17,24H,5-12H2,(H2,21,22,26)/t15-,16-,17-/m1/s1	C19H26FN3O5	SFXBWBNLRUAJJR-BRWVUGGUSA-N	395.426				lincs	LSM-29460;	;formula	C19H26FN3O5
chebi:49000		chebi:44780	chebi:8096		2-phenylethanol		OCCc1ccccc1	InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2	2-Phenylethanol	2-Hydroxyethylbenzene	Phenylethyl alcohol	2-phenylethanol	Phenethyl alcohol	Benzylmethanol	122.16440	2-PHENYL-ETHANOL	beta-Phenylethanol	Benzeneethanol	C8H10O	beta-PEA	beta-Phenylethyl alcohol	2-PEA	beta-Phenethyl alcohol	WRMNZCZEMHIOCP-UHFFFAOYSA-N		chebi:15734		wikipedia	Phenethyl_alcohol;	;pdbechem	PEL;	;kegg	C05853	D00192;	;formula	C8H10O	122.16440;	;cas	60-12-8;	;metacyc	CPD-7035;	;knapsack	C00002663;	;reaxys	1905732;	;beilstein	1905732;	;hmdb	HMDB33944;	;gmelin	240469;	;drugbank	DB02192;	;pmid	22690913	23836015	23385159	19517523	24423498
chebi:46706				methyl 2-deoxy-alpha-D-glucoside		C8H16O4	CO[C@H]1C[C@@H](O)[C@H](C)[C@@H](CO)O1	ALVCNIYMNWSLKX-LXGUWJNJSA-N	InChI=1S/C8H16O4/c1-5-6(10)3-8(11-2)12-7(5)4-9/h5-10H,3-4H2,1-2H3/t5-,6+,7+,8+/m0/s1	methyl 2-deoxy-beta-D-arabino-hexopyranoside	176.21020		chebi:37449		beilstein	80886;	;formula	C8H16O4
chebi:28606		chebi:21915	chebi:7533		alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer		Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->4GlcNAc-beta1->3LacCer		chebi:36543		kegg	C06287;	;formula	
chebi:58146				(R)-5-phosphonatomevalonate(3-)		InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/p-3/t6-/m1/s1	(3R)-3-hydroxy-3-methyl-5-(phosphonatooxy)pentanoate	C6H10O7P	(R)-5-phosphonatomevalonate trianion	225.11320	OKZYCXHTTZZYSK-ZCFIWIBFSA-K	(R)-5-phosphonatomevalonate	(R)-5-phosphomevalonate	C[C@@](O)(CCOP([O-])([O-])=O)CC([O-])=O		chebi:36059		formula	C6H10O7P
chebi:113375				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-phenylbenzenesulfonamide		C28H37N5O5S	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)N=N2)[C@@H](C)CO	InChI=1S/C28H37N5O5S/c1-21-16-33(22(2)19-34)28(35)10-7-15-32-17-25(29-30-32)20-38-27(21)18-31(3)39(36,37)26-13-11-24(12-14-26)23-8-5-4-6-9-23/h4-6,8-9,11-14,17,21-22,27,34H,7,10,15-16,18-20H2,1-3H3/t21-,22-,27+/m0/s1	555.691	KKXDONJUIJKAIN-BCQCSXDESA-N		chebi:24995		lincs	LSM-24785;	;formula	C28H37N5O5S
chebi:99090				N-[(1S,3S,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		UVPONYOZSFJNDG-YPLHNQGHSA-N	C27H30F2N2O6	InChI=1S/C27H30F2N2O6/c28-17-1-3-22(29)16(9-17)13-30-25(33)12-19-11-21-20-10-18(31-27(34)15-5-7-35-8-6-15)2-4-23(20)37-26(21)24(14-32)36-19/h1-4,9-10,15,19,21,24,26,32H,5-8,11-14H2,(H,30,33)(H,31,34)/t19-,21+,24-,26-/m0/s1	516.535	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=C(C=CC(=C5)F)F				lincs	LSM-10469;	;formula	C27H30F2N2O6
chebi:92514				LSM-2640		C14H11N3O6S2	381.386	InChI=1S/C14H11N3O6S2/c1-24(20,21)14(10-15)9-12-3-2-8-16(12)25(22,23)13-6-4-11(5-7-13)17(18)19/h2-9H,1H3	CS(=O)(=O)C(=CC1=CC=CN1S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])C#N	ZBRMKJXVRIZEJO-UHFFFAOYSA-N		chebi:35358		lincs	LSM-2640;	;formula	C14H11N3O6S2
chebi:63745				N-[5-(p-nitrophenoxy)-5-oxopentanoyl]glycine		InChI=1S/C13H14N2O7/c16-11(14-8-12(17)18)2-1-3-13(19)22-10-6-4-9(5-7-10)15(20)21/h4-7H,1-3,8H2,(H,14,16)(H,17,18)	N-[5-(4-nitrophenoxy)-5-oxopentanoyl]glycine	310.25950	nP-E	BBPXKBCKZJYEQC-UHFFFAOYSA-N	C13H14N2O7	4-nitrophenyl 5-[(carboxymethyl)amino]-5-oxopentanoate	OC(=O)CNC(=O)CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O		chebi:33308		pmid	9826512;	;formula	C13H14N2O7
chebi:117495				2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		C26H31N3O7	InChI=1S/C26H31N3O7/c1-29(2)12-25(32)28-16-4-6-20-18(8-16)19-9-17(35-23(13-30)26(19)36-20)10-24(31)27-11-15-3-5-21-22(7-15)34-14-33-21/h3-8,17,19,23,26,30H,9-14H2,1-2H3,(H,27,31)(H,28,32)/t17-,19-,23-,26+/m1/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC5=C(C=C4)OCO5	497.541	WTUFVLVPXRCGPW-XIQVDPCESA-N		chebi:22475		lincs	LSM-28944;	;formula	C26H31N3O7
chebi:51124				4,4-difluoro-1,3,5,7-tetramethyl-8-phenyl-4-bora-3a,4a-diaza-s-indacene		CC1=CC(C)=[N+]2C1=C(c1ccccc1)c1c(C)cc(C)n1[B-]2(F)F	QFNRXPJMRSOECW-UHFFFAOYSA-N	{2-[(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)(phenyl)methyl]-3,5-dimethyl-1H-pyrrolato-kappaN}(difluoro)boron	C19H19BF2N2	InChI=1S/C19H19BF2N2/c1-12-10-14(3)23-18(12)17(16-8-6-5-7-9-16)19-13(2)11-15(4)24(19)20(23,21)22/h5-11H,1-4H3	324.17545				beilstein	8791276;	;formula	C19H19BF2N2
chebi:52055				ethidium homodimer		5,5'-(4,7-Diazadecamethylene)-bis(3,8-diamino-6-phenylphenanthridinium) dichloride dihydrochloride	C41H48Cl4N8	[H+].[H+].[Cl-].[Cl-].[Cl-].[Cl-].Cc1[n+](CCCNCCNCCC[n+]2c(-c3ccccc3)c3cc(N)ccc3c3ccc(N)cc23)c2cc(N)ccc2c2ccc(N)cc12	Phenanthridinium, 5,5'-[1,2-ethanediylbis(imino-3,1-propanediyl)]bis(3,8-diamino-6-phenyl)-,dichloride,dihydrochloride	794.68500	InChI=1S/C41H44N8.4ClH/c1-27-37-23-29(42)9-13-33(37)35-15-11-31(44)25-39(35)48(27)21-5-17-46-19-20-47-18-6-22-49-40-26-32(45)12-16-36(40)34-14-10-30(43)24-38(34)41(49)28-7-3-2-4-8-28;;;;/h2-4,7-16,23-26,44-47H,5-6,17-22,42-43H2,1H3;4*1H	GTSMOYLSFUBTMV-UHFFFAOYSA-N	3,8-diamino-5-{3-[(2-{[3-(3,8-diamino-6-methylphenanthridinium-5-yl)propyl]amino}ethyl)amino]propyl}-6-phenylphenanthridinium dichloride dihydrochloride				cas	61926-22-5;	;formula	C41H48Cl4N8
chebi:102271				LSM-13624		C27H36N2O3	436.587	InChI=1S/C27H36N2O3/c1-19-14-29(20(2)17-30)27(31)25-11-7-6-10-24(25)23-9-5-4-8-22(23)18-32-26(19)16-28(3)15-21-12-13-21/h4-11,19-21,26,30H,12-18H2,1-3H3/t19-,20-,26-/m0/s1	XOTAGUVNSWBDBY-DYLHXGEVSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4CC4)[C@@H](C)CO				lincs	LSM-13624;	;formula	C27H36N2O3
chebi:109551				3-[2-[4-[bis(4-fluorophenyl)methylidene]-1-piperidinyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one		C28H25F2N3OS	489.582	ZCNBZFRECRPCKU-UHFFFAOYSA-N	C1CN(CCC1=C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CCN4C(=O)C5=CC=CC=C5NC4=S	InChI=1S/C28H25F2N3OS/c29-22-9-5-19(6-10-22)26(20-7-11-23(30)12-8-20)21-13-15-32(16-14-21)17-18-33-27(34)24-3-1-2-4-25(24)31-28(33)35/h1-12H,13-18H2,(H,31,35)				lincs	LSM-20968;	;formula	C28H25F2N3OS
chebi:96320				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(3-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C24H37N5O4/c1-18-12-29(19(2)16-30)24(31)9-6-10-28-14-21(25-26-28)17-33-23(18)15-27(3)13-20-7-5-8-22(11-20)32-4/h5,7-8,11,14,18-19,23,30H,6,9-10,12-13,15-17H2,1-4H3/t18-,19-,23-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=CC=C3)OC)N=N2)[C@@H](C)CO	459.583	C24H37N5O4	RQWMQWHENJCHFR-YDHSSHFGSA-N		chebi:24995		lincs	LSM-7699;	;formula	C24H37N5O4
chebi:88982				TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6]		WBZBEPPZYAUHCV-OUCITFGBSA-N	TG(18:1w9/14:0/18:2w6)	TAG(18:1w9/14:0/18:2w6)	Tracylglycerol(50:3)	Triacylglycerol	TG(18:1/14:0/18:2)	Triglyceride	TAG(18:1/14:0/18:2)	829.328	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O	TG(18:1n9/14:0/18:2n6)	Tracylglycerol(18:1n9/14:0/18:2n6)	C53H96O6	TG(50:3)	InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h16,19,24-27,50H,4-15,17-18,20-23,28-49H2,1-3H3/b19-16-,26-24-,27-25-/t50-/m0/s1	Tracylglycerol(18:1w9/14:0/18:2w6)	TAG(18:1n9/14:0/18:2n6)	Tracylglycerol(18:1/14:0/18:2)	1-Oleoyl-2-myristoyl-3-linoleoyl-glycerol	(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate	TAG(50:3)		chebi:17855		hmdb	HMDB10449;	;pmid	20671299;	;formula	C53H96O6
chebi:133087				octadecanedioate		1,16-hexadecanedicarboxylate	C(CCCCCCCC(=O)[O-])CCCCCCCCC(=O)[O-]	312.445	C18H32O4	octadecanedioate	InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)/p-2	1,18-octadecanedioate	BNJOQKFENDDGSC-UHFFFAOYSA-L	octadecane-1,18-dioate		chebi:28965		formula	C18H32O4
chebi:114170				1-[[(2S,3S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		523.625	HTMGNWWTKIFEMM-WZOHSFFVSA-N	C28H37N5O5	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO	InChI=1S/C28H37N5O5/c1-19-16-33(20(2)18-34)27(35)24-14-21(8-7-13-31(3)4)15-29-26(24)38-25(19)17-32(5)28(36)30-22-9-11-23(37-6)12-10-22/h9-12,14-15,19-20,25,34H,13,16-18H2,1-6H3,(H,30,36)/t19-,20+,25+/m0/s1				lincs	LSM-25601;	;formula	C28H37N5O5
chebi:92492				6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-8,8-dimethyl-4-pyrano[2,3-h][1]benzopyranone		C23H20O7	InChI=1S/C23H20O7/c1-23(2)6-5-12-21-14(8-19(26-4)22(12)30-23)20(24)15(10-27-21)13-7-17-18(29-11-28-17)9-16(13)25-3/h5-10H,11H2,1-4H3	NPYOKEDYJXYSTA-UHFFFAOYSA-N	CC1(C=CC2=C3C(=CC(=C2O1)OC)C(=O)C(=CO3)C4=CC5=C(C=C4OC)OCO5)C	408.402				lincs	LSM-2615;	;formula	C23H20O7
chebi:30968				azetidine		HONIICLYMWZJFZ-UHFFFAOYSA-N	trimethylenimine	azetidine	C1CNC1	C3H7N	57.09442	InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2	trimethylene imine	azacyclobutane				beilstein	102384;	;cas	503-29-7;	;gmelin	986;	;formula	C3H7N
chebi:75436				gastrin		gastrins		chebi:15841	chebi:25905		wikipedia	Gastrin;	;pmid	22680232	23805861	23275470	23544109	23376640	23940571	23544442
chebi:35601				2H-chromene		Delta-3-chromene	3-chromene	KYNSBQPICQTCGU-UHFFFAOYSA-N	1,2-benzopyran	132.15922	2H-chromene	InChI=1S/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-6H,7H2	2H-1-benzopyran	C9H8O	C1Oc2ccccc2C=C1		chebi:35602		beilstein	109871;	;cas	254-04-6;	;formula	C9H8O
chebi:68709		chebi:39503		7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-4,10-dihydro-1H,3H-pyrano[4,3-b]chromene-9-carboxylic acid		COC1OC(C)Cc2oc3cc(O)c(O)c(C(O)=O)c3c(=O)c12	RSFJMLCZHPZXCW-UHFFFAOYSA-N	SB236050	InChI=1S/C15H14O8/c1-5-3-7-10(15(21-2)22-5)13(18)9-8(23-7)4-6(16)12(17)11(9)14(19)20/h4-5,15-17H,3H2,1-2H3,(H,19,20)	7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-4,10-dihydro-1H,3H-pyrano[4,3-b]chromene-9-carboxylic acid	C15H14O8	322.26690		chebi:3992	chebi:37407	chebi:25384		pdbechem	113;	;chemspider	4510270;	;pmid	24013408	12019104;	;formula	C15H14O8;	;reaxys	9580813
chebi:114737				4-(4-morpholinylsulfonyl)-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)benzamide		InChI=1S/C17H16N4O5S2/c22-15(18-17-20-19-16(26-17)14-2-1-11-27-14)12-3-5-13(6-4-12)28(23,24)21-7-9-25-10-8-21/h1-6,11H,7-10H2,(H,18,20,22)	420.466	C1COCCN1S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=NN=C(O3)C4=CC=CS4	C17H16N4O5S2	WQQJILXJCLOLGG-UHFFFAOYSA-N		chebi:35358		lincs	LSM-26199;	;formula	C17H16N4O5S2
chebi:114210				1-(2,6-diethylphenyl)-3-(1H-indazol-6-yl)thiourea		InChI=1S/C18H20N4S/c1-3-12-6-5-7-13(4-2)17(12)21-18(23)20-15-9-8-14-11-19-22-16(14)10-15/h5-11H,3-4H2,1-2H3,(H,19,22)(H2,20,21,23)	CCC1=C(C(=CC=C1)CC)NC(=S)NC2=CC3=C(C=C2)C=NN3	C18H20N4S	324.445	NIRAEDMQSDEMES-UHFFFAOYSA-N				lincs	LSM-25671;	;formula	C18H20N4S
chebi:110065				N-[[(2S,3S)-8-(3-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyrazinecarboxamide		500.550	InChI=1S/C27H28N6O4/c1-17-14-33(18(2)16-34)26(35)22-10-21(20-6-4-5-19(9-20)11-28)12-31-25(22)37-24(17)15-32(3)27(36)23-13-29-7-8-30-23/h4-10,12-13,17-18,24,34H,14-16H2,1-3H3/t17-,18+,24+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C(=O)C4=NC=CN=C4)[C@H](C)CO	C27H28N6O4	FWSGSYZJGWMBSU-HOOSLVGPSA-N				lincs	LSM-21492;	;formula	C27H28N6O4
chebi:41904				5-\{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy\}pentanoic acid		5-{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy}pentanoic acid	346.38114	2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE	C17H22N4O4				pdbechem	DH1;	;formula	C17H22N4O4
chebi:95549				N-[[(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyrazinecarboxamide		480.560	InChI=1S/C25H32N6O4/c1-17-14-31(18(2)16-32)24(33)20-11-19(7-6-10-29(3)4)12-28-23(20)35-22(17)15-30(5)25(34)21-13-26-8-9-27-21/h8-9,11-13,17-18,22,32H,10,14-16H2,1-5H3/t17-,18-,22+/m1/s1	GDMNEEJFLGDCSP-HMFYCAOWSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)C(=O)C3=NC=CN=C3)[C@H](C)CO	C25H32N6O4		chebi:37622		lincs	LSM-6928;	;formula	C25H32N6O4
chebi:79670				4,4-Difluoropregn-5-ene-3,20-dione		C21H28F2O2	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(F)(F)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	350.44260	OTTUKNSDVUSPGW-WOEIGVFJSA-N	InChI=1S/C21H28F2O2/c1-12(24)14-5-6-15-13-4-7-17-20(3,11-9-18(25)21(17,22)23)16(13)8-10-19(14,15)2/h7,13-16H,4-6,8-11H2,1-3H3/t13-,14+,15-,16-,19+,20+/m0/s1				kegg	C15152;	;formula	C21H28F2O2
chebi:85139				beta-amino acid ester		beta-amino acid esters		chebi:46668		formula	
chebi:97578				(4S,7R,8S)-14-(butanoylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C25H40N4O5	RUFIKNIWNRYTLQ-KGVIQGDOSA-N	InChI=1S/C25H40N4O5/c1-7-9-23(30)27-19-10-11-21-20(13-19)24(31)28(5)15-22(33-6)17(3)14-29(18(4)16-34-21)25(32)26-12-8-2/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,26,32)(H,27,30)/t17-,18+,22-/m1/s1	476.610	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)NCCC)C		chebi:24995		lincs	LSM-8957;	;formula	C25H40N4O5
chebi:101684				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[(1-methyl-4-imidazolyl)sulfonyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester		403.452	CN1C=C(N=C1)S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)OC)O	InChI=1S/C16H25N3O7S/c1-18-7-15(17-10-18)27(22,23)19-6-11(20)8-25-9-14-13(19)4-3-12(26-14)5-16(21)24-2/h7,10-14,20H,3-6,8-9H2,1-2H3/t11-,12+,13-,14+/m1/s1	HDTRYUIMSWCRLO-RQJABVFESA-N	C16H25N3O7S		chebi:38307		lincs	LSM-13047;	;formula	C16H25N3O7S
chebi:75336				2-[(benzoylamino)methyl]-3,4,6-trichlorophenyl 4-nitrobenzoate		2-[(benzoylamino)methyl]-3,4,6-trichlorophenyl 4-nitrobenzoate	BPXPNWUTEUHQFS-UHFFFAOYSA-N	[O-][N+](=O)c1ccc(cc1)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1CNC(=O)c1ccccc1	InChI=1S/C21H13Cl3N2O5/c22-16-10-17(23)19(31-21(28)13-6-8-14(9-7-13)26(29)30)15(18(16)24)11-25-20(27)12-4-2-1-3-5-12/h1-10H,11H2,(H,25,27)	479.69700	C21H13Cl3N2O5		chebi:36054	chebi:22702	chebi:27096		formula	C21H13Cl3N2O5
chebi:96396				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester		UOJDQXZVAPFQKD-JENIJYKNSA-N	C21H37N5O5	InChI=1S/C21H37N5O5/c1-15(2)13-31-21(29)24(5)11-19-16(3)9-26(17(4)12-27)20(28)7-6-8-25-10-18(14-30-19)22-23-25/h10,15-17,19,27H,6-9,11-14H2,1-5H3/t16-,17-,19+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OCC(C)C)N=N2)[C@@H](C)CO	439.550		chebi:24995		lincs	LSM-7775;	;formula	C21H37N5O5
chebi:94623				LSM-5566		InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11-,13+,14-,15-/m1/s1	282.333	C15H22O5	BLUAFEHZUWYNDE-VCTNXPOSSA-N	C[C@@H]1CC[C@@H]2[C@H](C(=O)O[C@@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C		chebi:37668		lincs	LSM-5566;	;formula	C15H22O5
chebi:29390				silicon carbide		InChI=1S/CSi/c1-2	carbidosilicon	[C-]#[Si+]	silicon(IV) carbide	Siliciumcarbid	SiC	Siliziumkarbid	CSi	[SiC]	HBMJWWWQQXIZIP-UHFFFAOYSA-N	carborundum	silicon carbide	40.09620	silicon monocarbide				cas	409-21-2;	;gmelin	13642;	;formula	CSi
chebi:68733				chaetoglobosin U		MRENMDHAGXAXRK-QFHPAQOTSA-N	C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\\C=C\\C[C@H](C)[C@@H]3[C@@H](CC2=O)C(=O)C(O)=C3C)[C@@H]2O[C@]12C	(3aR,5aR,8S,8aR,9S,9aR,10aS,10bR,11E,14S,14aR)-2-hydroxy-8-(1H-indol-3-ylmethyl)-1,9,9a,14-tetramethyl-3a,4,7,8,8a,9,9a,10a,10b,13,14,14a-dodecahydro-3H-cyclopenta[7,8]cyclodeca[1,2-d]oxireno[f]isoindole-3,5,6-trione	InChI=1S/C32H36N2O5/c1-15-8-7-10-21-29-31(4,39-29)17(3)26-23(12-18-14-33-22-11-6-5-9-19(18)22)34-30(38)32(21,26)24(35)13-20-25(15)16(2)27(36)28(20)37/h5-7,9-11,14-15,17,20-21,23,25-26,29,33,36H,8,12-13H2,1-4H3,(H,34,38)/b10-7+/t15-,17-,20+,21-,23-,25-,26-,29-,31+,32+/m0/s1	C32H36N2O5	528.63860				chemspider	9744792;	;pmid	16499339;	;formula	C32H36N2O5;	;reaxys	18561638
chebi:73023				Ac-His-D-Pro		C13H19N5O3	CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(N)=O	N(alpha)-acetyl-L-histidyl-D-proline	293.32170	N-ACETYL-L-HIS-D-PRO-OH	InChI=1S/C13H19N5O3/c1-8(19)17-10(5-9-6-15-7-16-9)13(21)18-4-2-3-11(18)12(14)20/h6-7,10-11H,2-5H2,1H3,(H2,14,20)(H,15,16)(H,17,19)/t10-,11+/m0/s1	SWBJFMHHQOBNAT-WDEREUQCSA-N	Ac-Hp-OH		chebi:46761		pdb	1MCR;	;pmid	8346191;	;formula	C13H19N5O3
chebi:106023				N-phenyl-2-benzo[g][1]benzothiolecarboxamide		C19H13NOS	C1=CC=C(C=C1)NC(=O)C2=CC3=C(S2)C4=CC=CC=C4C=C3	MRJHKMFTDSLRQA-UHFFFAOYSA-N	InChI=1S/C19H13NOS/c21-19(20-15-7-2-1-3-8-15)17-12-14-11-10-13-6-4-5-9-16(13)18(14)22-17/h1-12H,(H,20,21)	303.379				lincs	LSM-17384;	;formula	C19H13NOS
chebi:18409		chebi:18731	chebi:374	chebi:11033		(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid		C5H8O4	InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1	(S)-2-Acetolactate	(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid	NMDWGEGFJUBKLB-YFKPBYRVSA-N	(S)-2-acetolactic acid	(S)-2-acetolactate	CC(=O)[C@](C)(O)C(O)=O	(S)-2-hydroxy-2-methyl-3-oxobutanoate	132.11462	(S)-2-Hydroxy-2-methyl-3-oxobutanoate		chebi:16444		kegg	C06010;	;formula	C5H8O4
chebi:17507		chebi:8620	chebi:14967	chebi:26371		psychosine sulfate		(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 6-O-sulfo-beta-D-galactopyranoside	C24H47NO10S	Psychosine sulfate	InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1	541.69600	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O	(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl beta-D-galactopyranoside 6-(hydrogen sulfate)	UIEYIJKBVSNMMH-PIIMIWFASA-N		chebi:36477		kegg	C02744;	;formula	C24H47NO10S
chebi:117288				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		442.430	InChI=1S/C21H25F3N2O5/c22-21(23,24)10-25-18(28)8-13-7-15-14-6-12(26-19(29)5-11-1-2-11)3-4-16(14)31-20(15)17(9-27)30-13/h3-4,6,11,13,15,17,20,27H,1-2,5,7-10H2,(H,25,28)(H,26,29)/t13-,15+,17-,20-/m1/s1	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC(F)(F)F	C21H25F3N2O5	PIWWRJKYNWMMLJ-YBLQJDFOSA-N				lincs	LSM-28737;	;formula	C21H25F3N2O5
chebi:41471				(3S,8aR)-3-(1H-imidazol-5-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione		C11H14N4O2	[H]N1C(=O)[C@@]2([H])N(C(=O)[C@]1([H])C([H])([H])c1c([H])nc([H])n1[H])C([H])([H])C([H])([H])C2([H])[H]	CYCLO-(L-HISTIDINE-L-PROLINE) INHIBITOR	NAKUGCPAQTUSBE-IUCAKERBSA-N	234.25462	(3S,8aS)-3-(1H-imidazol-5-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione	InChI=1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9-/m0/s1				pdbechem	CHQ;	;formula	C11H14N4O2
chebi:84391				tetracosadienoate		363.5970	C24:2(1-)	tetracosadienoate(1-)	C24H43O2	[O-]C([*])=O	tetracosadienoate		chebi:76567	chebi:58950		formula	C24H43O2
chebi:16846		chebi:35263	chebi:13503	chebi:9843		UDP-alpha-D-galactosamine		C15H25N3O16P2	N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H](O)[C@@H]1O	InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9+,10-,11-,12-,13-,14-/m1/s1	CYKLRRKFBPBYEI-KBQKSTHMSA-N	uridine 5'-[3-(2-amino-2-deoxygalactopyranosyl) dihydrogen diphosphate]	UDPgalactosamine	565.31700		chebi:35262		kegg	C02467;	;formula	C15H25N3O16P2
chebi:51892				BODIPY TR-X		C31H29BF2N4O6S	(N-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[4-(2-{[5-(thiophen-2-yl)-1H-pyrrol-2-yl-kappaN]methylene}-2H-pyrrol-5-yl-kappaN)phenoxy]acetamidato)(difluoro)boron	634.45913	InChI=1S/C31H29BF2N4O6S/c33-32(34)36-22(19-23-10-14-26(37(23)32)27-5-4-18-45-27)9-13-25(36)21-7-11-24(12-8-21)43-20-28(39)35-17-3-1-2-6-31(42)44-38-29(40)15-16-30(38)41/h4-5,7-14,18-19H,1-3,6,15-17,20H2,(H,35,39)	F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(c3ccc(OCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)cc3)=[N+]12	6-(((4-(4,4-difluoro-5-(2-thienyl)-4-bora-3a,4a-diaza-s-indacene-3-yl)phenoxy)acetyl)amino)hexanoic acid, succinimidyl ester	NCYPKNAEMUYMBG-UHFFFAOYSA-N				formula	C31H29BF2N4O6S
chebi:130633				(2S)-2-[(4R,5R)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		CGOCMQHCURDBDJ-RNHFSVANSA-N	InChI=1S/C26H36N4O4S/c1-19-14-30(20(2)17-31)35(32,33)26-10-9-23(22-7-5-4-6-8-22)11-24(26)34-25(19)16-29(3)15-21-12-27-18-28-13-21/h7,9-13,18-20,25,31H,4-6,8,14-17H2,1-3H3/t19-,20+,25+/m1/s1	500.656	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CN=CN=C4)[C@@H](C)CO	C26H36N4O4S		chebi:35618		lincs	LSM-42182;	;formula	C26H36N4O4S
chebi:35553				perhexiline		C1CCC(CC1)C(CC1CCCCN1)C1CCCCC1	Perhexilene	277.48794	CYXKNKQEMFBLER-UHFFFAOYSA-N	Perhexiline	2-(2,2-dicyclohexylethyl)piperidine	InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2	C19H35N				wikipedia	Perhexiline;	;beilstein	4979856;	;lincs	LSM-4353;	;formula	C19H35N;	;cas	6621-47-2;	;drugbank	DB01074
chebi:91684				2-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol		XGCAUXVRGSXJNQ-UHFFFAOYSA-N	C1CCC2=NC3=C(C=C(C=C3)Br)C(N2CC1)O	295.175	InChI=1S/C13H15BrN2O/c14-9-5-6-11-10(8-9)13(17)16-7-3-1-2-4-12(16)15-11/h5-6,8,13,17H,1-4,7H2	C13H15BrN2O				lincs	LSM-1525;	;formula	C13H15BrN2O
chebi:15424		chebi:12884	chebi:14146	chebi:4558		dihydroclavaminic acid		BONQGFBLZGPXMG-PIYBLCFFSA-N	Dihydroclavaminate	200.19196	InChI=1S/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/t4-,6+,7+/m1/s1	C8H12N2O4	[H][C@]12CC(=O)N1[C@@H]([C@@H](CCN)O2)C(O)=O	(2S,3R,5S)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	dihydroclavaminic acid	Dihydroclavaminic acid		chebi:25384		beilstein	6143854;	;kegg	C06659;	;formula	C8H12N2O4
chebi:36794				(R)-bupropion		SNPPWIUOZRMYNY-SECBINFHSA-N	239.74086	C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1	C13H18ClNO	InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m1/s1	(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one		chebi:3219		beilstein	8684199;	;formula	C13H18ClNO
chebi:84660				triacylglycerol 52:4		TAG 52:4	triacylglycerol(52:4)	TG(52:4)	854.7363	C55H98O6	[*]C(=O)OCC(COC([*])=O)OC([*])=O		chebi:17855		formula	C55H98O6
chebi:104088				1-(5-chloro-2-methylphenyl)-4-[1-[1-(2-furanylmethyl)-5-tetrazolyl]propyl]piperazine		SJFXIUUZVGMJJU-UHFFFAOYSA-N	400.906	InChI=1S/C20H25ClN6O/c1-3-18(20-22-23-24-27(20)14-17-5-4-12-28-17)25-8-10-26(11-9-25)19-13-16(21)7-6-15(19)2/h4-7,12-13,18H,3,8-11,14H2,1-2H3	CCC(C1=NN=NN1CC2=CC=CO2)N3CCN(CC3)C4=C(C=CC(=C4)Cl)C	C20H25ClN6O				lincs	LSM-15446;	;formula	C20H25ClN6O
chebi:65950				gaudichaudiic acid F		[H][C@]12C[C@]3([H])C(C)(C)O[C@](C\\C=C(/C)C(O)=O)(C1=O)[C@@]31Oc3c(C(=O)C1C2OCC)c(O)c1C2C=C(C)CCC2C(C)(C)Oc1c3C(C)(C)C=C	DDXYKUAYCPOGSR-BJBPENEPSA-N	(2E)-4-[(1S,3aR,5R,16aR)-6-ethoxy-8-hydroxy-3,3,10,13,13-pentamethyl-15-(2-methylbut-3-en-2-yl)-7,17-dioxo-3a,4,5,6,6a,7,11,12,12a,13-decahydro-3H,8bH-1,5-methanofuro[3,4-g]isochromeno[4,3-b]xanthen-1-yl]-2-methylbut-2-enoic acid	InChI=1S/C40H50O9/c1-11-36(5,6)28-32-25(21-17-19(3)13-14-23(21)37(7,8)47-32)29(41)26-30(42)27-31(46-12-2)22-18-24-38(9,10)49-39(34(22)43,16-15-20(4)35(44)45)40(24,27)48-33(26)28/h11,15,17,21-24,27,31,41H,1,12-14,16,18H2,2-10H3,(H,44,45)/b20-15+/t21?,22-,23?,24-,27?,31?,39-,40-/m1/s1	C40H50O9	674.81960		chebi:3992	chebi:79020	chebi:37407	chebi:35871		pmid	11101460;	;formula	C40H50O9;	;reaxys	8750194
chebi:132780				beta-D-glucosyl-(1<->1')-N-tricosanoyl-14-methylhexadecasphingosine		C(CCCCCC(CC)C)CC\\C=C\\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO	HexCer(d17:1;3/23:0)	784.203	GlcCer(d17:1;3/23:0)	beta-D-glucosyl-(1<->1')-N-tricosanoyl-14-methylhexadecasphing-4-enine	HexCer 40:1;3	GlcCer 40:1;3	VLYRZCWQNBEHML-JSVXINJNSA-N	InChI=1S/C46H89NO8/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-42(50)47-39(37-54-46-45(53)44(52)43(51)41(36-48)55-46)40(49)34-31-28-25-23-22-24-27-30-33-38(3)5-2/h31,34,38-41,43-46,48-49,51-53H,4-30,32-33,35-37H2,1-3H3,(H,47,50)/b34-31+/t38?,39-,40+,41+,43+,44-,45+,46+/m0/s1	N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxy-14-methylhexadec-4-en-2-yl]tricosanamide	C46H89NO8		chebi:83264		pmid	23894595;	;formula	C46H89NO8
chebi:5673				Heptopyranosides		GWNOOUALMJFRLY-ZMHPAJMFSA-N	Heptopyranosides	292.326	InChI=1S/C13H24O7/c1-2-3-4-5-6-9(15)20-13-12(18)11(17)10(16)8(7-14)19-13/h8,10-14,16-18H,2-7H2,1H3/t8-,10-,11+,12-,13+/m1/s1	C13H24O7	CCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O				kegg	C02413;	;formula	C13H24O7
chebi:123349				2-(3-oxo-4H-quinoxalin-2-yl)propanoic acid ethyl ester		InChI=1S/C13H14N2O3/c1-3-18-13(17)8(2)11-12(16)15-10-7-5-4-6-9(10)14-11/h4-8H,3H2,1-2H3,(H,15,16)	CCOC(=O)C(C)C1=NC2=CC=CC=C2NC1=O	CVOVFRILKMNGBC-UHFFFAOYSA-N	C13H14N2O3	246.262				lincs	LSM-34792;	;formula	C13H14N2O3
chebi:123387				5-(dimethylamino)-2-phenyl-4-oxazolecarbonitrile		CN(C)C1=C(N=C(O1)C2=CC=CC=C2)C#N	YXOHQILNFAPXOO-UHFFFAOYSA-N	C12H11N3O	213.236	InChI=1S/C12H11N3O/c1-15(2)12-10(8-13)14-11(16-12)9-6-4-3-5-7-9/h3-7H,1-2H3				lincs	LSM-34829;	;formula	C12H11N3O
chebi:50472				anthracen-9-amine		9-anthramine	LHNICELDCMPPDE-UHFFFAOYSA-N	10-anthracylamine	Nc1c2ccccc2cc2ccccc12	9-anthracenamine	9-aminoanthracene	193.24380	InChI=1S/C14H11N/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,15H2	anthracen-9-amine	C14H11N		chebi:47800		cas	779-03-3;	;beilstein	2209405;	;formula	C14H11N
chebi:5136				(3S,5R)-fluvastatin		FJLGEFLZQAZZCD-JUFISIKESA-N	(-)-(3S,5R)-fluvastatin	411.46598	(3S,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid	(3S,5R,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid	InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m0/s1	(3S,5R)-(-)-fluvastatin	CC(C)n1c(\\C=C\\[C@H](O)C[C@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12		chebi:38562		beilstein	8169391;	;kegg	D07983;	;reaxys	8169391;	;formula	;	;pmid	12891229	16480934	12489926	11817313
chebi:37823				deca-1,9-diyne		134.21816	ILVDYAGPHFWNQI-UHFFFAOYSA-N	deca-1,9-diyne	InChI=1S/C10H14/c1-3-5-7-9-10-8-6-4-2/h1-2H,5-10H2	1,9-Decadiyne	C10H14	C#CCCCCCCC#C		chebi:33651	chebi:73477		beilstein	1734594;	;cas	1720-38-3;	;formula	C10H14
chebi:117870				4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		ZWQRBFIYGZIGKO-IFOBJOEFSA-N	573.689	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	C29H46F3N3O5	InChI=1S/C29H46F3N3O5/c1-6-14-34(5)18-26-20(2)17-35(21(3)19-36)28(38)24-16-23(33-27(37)12-13-29(30,31)32)10-11-25(24)40-22(4)9-7-8-15-39-26/h10-11,16,20-22,26,36H,6-9,12-15,17-19H2,1-5H3,(H,33,37)/t20-,21-,22+,26-/m0/s1		chebi:24995		lincs	LSM-29319;	;formula	C29H46F3N3O5
chebi:15587		chebi:10978	chebi:317	chebi:18658		(R)-3,3-dimethylmalic acid		162.14060	(R)-3,3-dimethylmalic acid	InChI=1S/C6H10O5/c1-6(2,5(10)11)3(7)4(8)9/h3,7H,1-2H3,(H,8,9)(H,10,11)/t3-/m0/s1	KSAIICDEQGEQBK-VKHMYHEASA-N	(3R)-3-hydroxy-2,2-dimethylbutanedioic acid	(R)-3,3-dimethylmalate	C6H10O5	CC(C)([C@@H](O)C(O)=O)C(O)=O	(R)-3,3-Dimethylmalate		chebi:50263		kegg	C01088;	;formula	C6H10O5
chebi:2286				7a-Hydroxy-o-carbamoyl-deacetylcephalosporin C		JMCGENBWRIPSAH-LNSLMCEBSA-N	7a-Hydroxy-o-carbamoyl-deacetylcephalosporin C	C15H20N4O9S	432.407	InChI=1S/C15H20N4O9S/c16-7(10(21)22)2-1-3-8(20)18-15(27)12(25)19-9(11(23)24)6(4-28-14(17)26)5-29-13(15)19/h7,13,27H,1-5,16H2,(H2,17,26)(H,18,20)(H,21,22)(H,23,24)/t7-,13-,15+/m1/s1	N[C@H](CCCC(=O)N[C@@]1(O)[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)C(O)=O		chebi:16670		kegg	C06569;	;formula	C15H20N4O9S
chebi:29052		chebi:18324	chebi:12984	chebi:181	chebi:21026	chebi:12983		D-glyceraldehyde 3-phosphate		170.05784	LXJXRIRHZLFYRP-VKHMYHEASA-N	[H]C(=O)[C@H](O)COP(O)(O)=O	Glyceraldehyde 3-phosphate	(2R)-2-hydroxy-3-oxopropyl dihydrogen phosphate	D-Glyceraldehyde 3-phosphate	InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1	(2R)-2-Hydroxy-3-(phosphonooxy)-propanal	C3H7O6P		chebi:17138		cas	591-57-1;	;beilstein	1725007;	;kegg	C00118;	;knapsack	C00007564;	;formula	170.05784	C3H7O6P
chebi:102148				LSM-13507		PJVBFVCJEZYLHS-BEKAIBRUSA-N	C21H26N4O4	398.456	C1CCN(CC1)C(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@@H]2N3CC5=COC=N5)CO	InChI=1S/C21H26N4O4/c26-11-15-17-10-24-16(5-4-6-18(24)27)20(25(17)9-14-12-29-13-22-14)19(15)21(28)23-7-2-1-3-8-23/h4-6,12-13,15,17,19-20,26H,1-3,7-11H2/t15-,17-,19+,20+/m1/s1				lincs	LSM-13507;	;formula	C21H26N4O4
chebi:122640				1-(1,3-benzodioxol-5-yl)-3-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H32N4O6	SLXXNDOTBOUXJA-NXHTTZLHSA-N	InChI=1S/C25H32N4O6/c1-15-11-26-16(2)13-33-21-9-17(5-7-19(21)24(30)29(3)12-23(15)32-4)27-25(31)28-18-6-8-20-22(10-18)35-14-34-20/h5-10,15-16,23,26H,11-14H2,1-4H3,(H2,27,28,31)/t15-,16+,23+/m0/s1	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C	484.546		chebi:24995		lincs	LSM-34083;	;formula	C25H32N4O6
chebi:70847				beta-D-Galp-(1->4)-beta-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc		alpha-L-fucosyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	Galbeta1-4GalNAcbeta1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta	alpha-L-Fucp-(1->2)-[beta-D-Galp-(1->4)-beta-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc	6-deoxy-alpha-L-galactopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	C34H58N2O25	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-fucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C34H58N2O25/c1-8-17(43)22(48)24(50)32(53-8)61-29-28(19(45)12(5-38)56-34(29)59-26-13(6-39)54-30(52)15(20(26)46)35-9(2)41)60-31-16(36-10(3)42)21(47)27(14(7-40)57-31)58-33-25(51)23(49)18(44)11(4-37)55-33/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,24-,25+,26+,27-,28-,29+,30+,31-,32-,33-,34-/m0/s1	alpha-L-Fuc-(1->2)-[beta-D-Gal-(1->4)-beta-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc	GABPUYHGBUJHRN-QXFYUDDASA-N	beta-D-Gal-(1->4)-beta-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc	894.82270				pmid	19443021;	;formula	C34H58N2O25
chebi:131860				octadecanoid anion		anionic octadecanoid	octadecanoid anions	anionic octadecanoids		chebi:2580		
chebi:10223				alpha-cryptoxanthin		C40H56O	552.87200	alpha-cryptoxanthin	CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	ORAKUVXRZWMARG-XBBNTEQGSA-N	alpha-Cryptoxanthin	InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,28,36,38,41H,15,22,27,29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,38-/m0/s1	(3'R,6'R)-beta,epsilon-caroten-3'-ol				cas	24480-38-4;	;kegg	C15981;	;formula	C40H56O;	;lipid_maps_instance	LMPR01070268;	;beilstein	2342912;	;pmid	16923233	19813226	2262812
chebi:92952				4-[4-(4-fluorophenyl)-5-pyridin-4-yl-1,3-dihydroimidazol-2-ylidene]-1-cyclohexa-2,5-dienone		NJNKPVPFGLGHPA-UHFFFAOYSA-N	C1=CC(=O)C=CC1=C2NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F	InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,23-24H	331.344	C20H14FN3O				lincs	LSM-3209;	;formula	C20H14FN3O
chebi:119437				LSM-30886		C32H36ClN3O5S	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)C5=CC=CC=C5N2C)[C@H](C)CO	610.166	VJARKWPJXPJMID-IEOSBIPESA-N	InChI=1S/C32H36ClN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(27-11-7-8-12-28(27)35(31)4)26-10-6-5-9-23(26)20-41-29(21)18-34(3)42(39,40)25-15-13-24(33)14-16-25/h5-16,21-22,29,37H,17-20H2,1-4H3/t21-,22-,29-/m1/s1		chebi:46867		lincs	LSM-30886;	;formula	C32H36ClN3O5S
chebi:81052				L-Galacturonic acid calcium salt		InChI=1S/2C6H10O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*1-5,8-11H,(H,12,13);/q;;+2/p-2/t2*2-,3+,4+,5-;/m11./s1	O[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O[Ca]OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O	C12H18CaO14	426.34100	ILJIJWPWFKABMW-VMWPPAERSA-L		chebi:63436		kegg	C17388;	;formula	C12H18CaO14
chebi:126556				[(1R)-7-methoxy-2-methyl-1'-[(1-methyl-4-imidazolyl)sulfonyl]-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C22H29N5O4S	CN1CC2(CCN(CC2)S(=O)(=O)C3=CN(C=N3)C)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC	459.564	InChI=1S/C22H29N5O4S/c1-25-11-19(23-14-25)32(29,30)27-8-6-22(7-9-27)13-26(2)18(12-28)21-20(22)16-5-4-15(31-3)10-17(16)24-21/h4-5,10-11,14,18,24,28H,6-9,12-13H2,1-3H3/t18-/m0/s1	RYBVUVRUGVCQGA-SFHVURJKSA-N				lincs	LSM-38120;	;formula	C22H29N5O4S
chebi:61061				N(6)-acetonyllysine		202.25080	HHNPKRUVIGOOII-UHFFFAOYSA-N	N(epsilon)-acetonyllysine	CC(=O)CNCCCCC(N)C(O)=O	InChI=1S/C9H18N2O3/c1-7(12)6-11-5-3-2-4-8(10)9(13)14/h8,11H,2-6,10H2,1H3,(H,13,14)	N(6)-(2-oxopropyl)lysine	C9H18N2O3		chebi:83925		pmid	8672512;	;formula	C9H18N2O3
chebi:111960				N-[(5R,6S,9R)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2,2,2-trifluoroethanesulfonamide		C27H32F3N3O8S	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4	IFTYRDLVJFCQIR-SRGWNRLKSA-N	615.621	InChI=1S/C27H32F3N3O8S/c1-16-11-33(25(34)18-5-8-21-23(9-18)41-15-40-21)17(2)13-39-22-10-19(31-42(36,37)14-27(28,29)30)6-7-20(22)26(35)32(3)12-24(16)38-4/h5-10,16-17,24,31H,11-15H2,1-4H3/t16-,17+,24-/m0/s1		chebi:24995		lincs	LSM-23373;	;formula	C27H32F3N3O8S
chebi:117586				2-[(1S,3R,4aR,9aS)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclopentylacetamide		C26H31N3O5	C1CCC(C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5	InChI=1S/C26H31N3O5/c30-15-23-25-21(13-19(33-23)14-24(31)27-16-8-4-5-9-16)20-12-18(10-11-22(20)34-25)29-26(32)28-17-6-2-1-3-7-17/h1-3,6-7,10-12,16,19,21,23,25,30H,4-5,8-9,13-15H2,(H,27,31)(H2,28,29,32)/t19-,21-,23+,25+/m1/s1	465.542	MCJXNBRGFCMFNB-ASASOQJESA-N				lincs	LSM-29035;	;formula	C26H31N3O5
chebi:103025				(3R)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid ethyl ester		CCOC(=O)C1=NC(=C2[C@H](N(CC2=C1)S(=O)C(C)(C)C)CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)OC	InChI=1S/C29H34N2O5S/c1-6-36-28(33)24-17-22-18-31(37(34)29(2,3)4)25(13-14-32)26(22)27(30-24)21-11-7-9-19(15-21)20-10-8-12-23(16-20)35-5/h7-12,15-17,25,32H,6,13-14,18H2,1-5H3/t25-,37?/m1/s1	C29H34N2O5S	DOYGEULPHZGEAI-JWPKJQAESA-N	522.658				lincs	LSM-14371;	;formula	C29H34N2O5S
chebi:2925				Aurasperone D		C31H24O10	COc1cc(O)c2c(O)c3c(oc(C)cc3=O)c(-c3c(OC)cc4cc5oc(C)cc(=O)c5c(O)c4c3OC)c2c1	DVSATZLPJVYIRI-UHFFFAOYSA-N	InChI=1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-20(38-4)27(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-19(34)23(16)29(36)26-18(33)7-13(2)41-31(24)26/h6-11,34-36H,1-5H3	556.517	Aurasperone D				cas	67924-64-5;	;kegg	C08995;	;knapsack	C00002416;	;formula	C31H24O10
chebi:16644		chebi:7679	chebi:12707	chebi:21935		O-D-alanyl-poly(ribitol phosphate)		O-D-alanyl-poly(ribitol phosphate)	O-D-Alanyl-poly(ribitol phosphate)	(C8H16NO8P)n				kegg	C04260;	;formula	(C8H16NO8P)n
chebi:122610				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		InChI=1S/C30H42N4O4/c1-21-17-34(18-23-9-8-14-31-16-23)22(2)20-38-27-15-25(32-29(35)24-10-6-5-7-11-24)12-13-26(27)30(36)33(3)19-28(21)37-4/h8-9,12-16,21-22,24,28H,5-7,10-11,17-20H2,1-4H3,(H,32,35)/t21-,22+,28+/m1/s1	522.680	C30H42N4O4	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4	NCAOWLICBBXJJW-WENCSYSZSA-N		chebi:24995		lincs	LSM-34053;	;formula	C30H42N4O4
chebi:19608				2-hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene) but-2-enoic acid		230.21610	C13H10O4	InChI=1S/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,14H,7H2,(H,16,17)	2-hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)but-2-enoic acid	MZXLUQGYWMMWCS-UHFFFAOYSA-N	[H]C(C([H])=C1Cc2ccccc2C1=O)=C(O)C(O)=O		chebi:79020	chebi:49302		um-bbd_compid	c0393;	;formula	C13H10O4
chebi:112315				9-chloro-6-methylindolo[3,2-b]quinoxaline		CN1C2=C(C=C(C=C2)Cl)C3=NC4=CC=CC=C4N=C31	NXJNINUNSFIGJN-UHFFFAOYSA-N	267.713	InChI=1S/C15H10ClN3/c1-19-13-7-6-9(16)8-10(13)14-15(19)18-12-5-3-2-4-11(12)17-14/h2-8H,1H3	C15H10ClN3				lincs	LSM-23727;	;formula	C15H10ClN3
chebi:28815		chebi:24507	chebi:5661	chebi:24502		heparan sulfate		Heparin sulfate	N-Acetylheparan sulfate	Heparan N-sulfate	Heparatan sulfate	(C12H19NO20S3)n	Heparitin monosulfate	Heparan sulphate	Heparan sulfate	Heparitin sulfate	Heparin monosulfate		chebi:35721		beilstein	8186767;	;cas	9050-30-0;	;kegg	C00925	D08536;	;pmid	8713797;	;formula	(C12H19NO20S3)n
chebi:118984				N-[2-[(2S,5R,6R)-5-[[(2-fluorophenyl)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-1,3-benzodioxole-5-carboxamide		C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)C2=CC3=C(C=C2)OCO3)CO)NC(=O)C4=CC=CC=C4F	444.454	DNUVWNCDCIVCLB-KLHJMIIUSA-N	InChI=1S/C23H25FN2O6/c24-17-4-2-1-3-16(17)23(29)26-18-7-6-15(32-21(18)12-27)9-10-25-22(28)14-5-8-19-20(11-14)31-13-30-19/h1-5,8,11,15,18,21,27H,6-7,9-10,12-13H2,(H,25,28)(H,26,29)/t15-,18+,21-/m0/s1	C23H25FN2O6				lincs	LSM-30433;	;formula	C23H25FN2O6
chebi:45547				1-\{4-[3-(2-methoxybenzyloxy)propoxy]phenyl\}-6-(1,2,3,4-tetrahydroquinolin-7-yloxymethyl)piperazin-2-one		C31H37N3O5	(6S)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)-6-[(1,2,3,4-tetrahydroquinolin-7-yloxy)methyl]piperazin-2-one	1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,,3,4-tetrahydro-quinolin-7-yloxymethyl)-piperazin-2-one	531.64270				pdbechem	RPF;	;formula	C31H37N3O5
chebi:109230				1-(3,4-dichlorophenyl)-3-(3-pyridinylmethyl)thiourea		312.219	LIJQCIJGALPOPS-UHFFFAOYSA-N	C13H11Cl2N3S	C1=CC(=CN=C1)CNC(=S)NC2=CC(=C(C=C2)Cl)Cl	InChI=1S/C13H11Cl2N3S/c14-11-4-3-10(6-12(11)15)18-13(19)17-8-9-2-1-5-16-7-9/h1-7H,8H2,(H2,17,18,19)				lincs	LSM-20627;	;formula	C13H11Cl2N3S
chebi:31892				naloxone hydrochloride		(17R)-17-allyl-3,14-dihydroxy-6-oxo-4,5alpha-epoxymorphinan-17-ium chloride	(5alpha)-17-allyl-3,14-dihydroxy-4,5-epoxymorphinan-6-one hydrochloride	17-allyl-3,14-dihydroxy-4,5alpha-epoxymorphinan-6-one hydrochloride	InChI=1S/C19H21NO4.ClH/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11;/h2-4,14,17,21,23H,1,5-10H2;1H/t14-,17+,18+,19-;/m1./s1	363.836	(5alpha,17R)-17-allyl-3,14-dihydroxy-6-oxo-4,5-epoxymorphinan-17-ium chloride	C19H22ClNO4	Narcan	RGPDIGOSVORSAK-STHHAXOLSA-N	C1=2C[C@@H]3[C@@]4(CCC([C@H]5[C@@]4(C1=C(C(=CC2)O)O5)CCN3CC=C)=O)O.Cl				kegg	D01340;	;formula	C19H22ClNO4;	;cas	357-08-4;	;drugbank	DB01183;	;pmid	25738001	25705253	2986307	2180244	4648550;	;reaxys	3641068
chebi:82013				Flupropanate		OC(=O)C(F)(F)C(F)F	InChI=1S/C3H2F4O2/c4-1(5)3(6,7)2(8)9/h1H,(H,8,9)	C3H2F4O2	PXRROZVNOOEPPZ-UHFFFAOYSA-N	146.04040		chebi:33575		cas	756-09-2;	;kegg	C18854;	;formula	C3H2F4O2
chebi:93347				LSM-3717		C17H16FN3OS	329.394	InChI=1S/C17H16FN3OS/c1-10-8-12(9-15-16(22)20-17(19-3)23-15)11(2)21(10)14-7-5-4-6-13(14)18/h4-9H,1-3H3,(H,19,20,22)	CC1=CC(=C(N1C2=CC=CC=C2F)C)C=C3C(=O)N=C(S3)NC	MPCYJIHJJZOVPW-UHFFFAOYSA-N				lincs	LSM-3717;	;formula	C17H16FN3OS
chebi:115770				1-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		AQVJCVRFMZPTMV-KHYOSLBOSA-N	InChI=1S/C21H34N4O4/c1-6-9-22-21(27)24-16-7-8-17-18(10-16)29-13-15(3)23-11-14(2)19(28-5)12-25(4)20(17)26/h7-8,10,14-15,19,23H,6,9,11-13H2,1-5H3,(H2,22,24,27)/t14-,15+,19-/m0/s1	C21H34N4O4	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN[C@@H](CO2)C)C)OC)C	406.520		chebi:24995		lincs	LSM-27227;	;formula	C21H34N4O4
chebi:107126				5-anilino-3-oxo-4-isothiazolecarbonitrile		InChI=1S/C10H7N3OS/c11-6-8-9(14)13-15-10(8)12-7-4-2-1-3-5-7/h1-5,12H,(H,13,14)	C1=CC=C(C=C1)NC2=C(C(=O)NS2)C#N	217.249	C10H7N3OS	GHXPCAXQBVCFNU-UHFFFAOYSA-N				lincs	LSM-18480;	;formula	C10H7N3OS
chebi:133577				2-hydroxy-4-methylvalerate		2-hydroxyisocaproate	alpha-hydroxyisocaproate	LVRFTAZAXQPQHI-UHFFFAOYSA-M	C6H11O3	131.150	2-hydroxy-4-methylpentanoate	C(C(C([O-])=O)O)C(C)C	InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1		chebi:67013	chebi:76176		reaxys	5729843;	;formula	C6H11O3
chebi:130488				N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-2-pyridinecarboxamide		C20H23N3O4	369.415	InChI=1S/C20H23N3O4/c1-27-13-18(25)23-16(11-22-20(26)15-9-5-6-10-21-15)19(17(23)12-24)14-7-3-2-4-8-14/h2-10,16-17,19,24H,11-13H2,1H3,(H,22,26)/t16-,17-,19-/m1/s1	COCC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3	GTTXVUOBMUATPQ-ZHALLVOQSA-N				lincs	LSM-42037;	;formula	C20H23N3O4
chebi:46831				naphthoate ester		naphthoate esters		chebi:33308		formula	
chebi:114337				3-(4-methoxyphenyl)-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)-2-propenamide		SJSUIEJFRUPQPF-UHFFFAOYSA-N	375.421	COC1=CC=C(C=C1)C=CC(=O)NC2=CC3=C(C=C2)N=C4CCCCN4C3=O	C22H21N3O3	InChI=1S/C22H21N3O3/c1-28-17-9-5-15(6-10-17)7-12-21(26)23-16-8-11-19-18(14-16)22(27)25-13-3-2-4-20(25)24-19/h5-12,14H,2-4,13H2,1H3,(H,23,26)		chebi:23247		lincs	LSM-25797;	;formula	C22H21N3O3
chebi:99179				N-[(2S,4aR,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide		InChI=1S/C26H32N4O6/c1-15-11-20(29-36-15)25(32)28-17-7-10-22-19(12-17)26(33)30(2)21-9-8-18(35-23(21)14-34-22)13-24(31)27-16-5-3-4-6-16/h7,10-12,16,18,21,23H,3-6,8-9,13-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,21+,23+/m0/s1	CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@@H](CC[C@H](O4)CC(=O)NC5CCCC5)N(C3=O)C	C26H32N4O6	OWLQYYZEQLHDAT-QTGUNEKASA-N	496.556				lincs	LSM-10558;	;formula	C26H32N4O6
chebi:65753				3,5-di-O-acetyl-1-O-[(5beta,8alpha,9beta,10alpha)-18-oxokaur-16-en-18-yl]-beta-L-arabinofuranose		3,5-di-O-acetyl-1-O-[(5beta,8alpha,9beta,10alpha)-18-oxokaur-16-en-18-yl]-beta-L-arabinofuranose	NDNXVUYCJZMRRS-ABRNDMKOSA-N	18-beta-L-3',5'-diacetoxy-arabinofuranosyl-ent-kaur-16-ene	C29H42O8	518.63900	InChI=1S/C29H42O8/c1-16-13-29-12-9-21-27(4,22(29)8-7-19(16)14-29)10-6-11-28(21,5)26(33)37-25-23(32)24(35-18(3)31)20(36-25)15-34-17(2)30/h19-25,32H,1,6-15H2,2-5H3/t19?,20-,21-,22-,23+,24-,25+,27+,28+,29+/m0/s1	[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(=O)O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1O)C(=C)C4		chebi:47622		pmid	17315313;	;formula	C29H42O8
chebi:85664				N,1-dioleoyl-sn-glycero-3-phosphoethanolamine		744.03370	CCCCCCCC\\C=C/CCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\\C=C/CCCCCCCC	C41H78NO8P	InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)42-35-36-49-51(46,47)50-38-39(43)37-48-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39,43H,3-16,21-38H2,1-2H3,(H,42,44)(H,46,47)/b19-17-,20-18-/t39-/m1/s1	N,1-di-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine	UQJFAJZAVYKPEN-NYVOMTAGSA-N	(2R,18Z)-2,5-dihydroxy-5,10-dioxo-4,6-dioxa-9-aza-5lambda(5)-phosphaheptacos-18-en-1-yl (9Z)-octadec-9-enoate		chebi:85656		formula	C41H78NO8P
chebi:85200				N-icosenoylsphinganine		594.0070	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O	C38H75NO3	N-eicosenoyldihydrosphingosine	N-(eicosenoyl)-sphinganine	DHCer C20:1	Cer(d18:0/20:1)	N-eicosenoylsphinganine	N-icosenoyldihydrosphingosine		chebi:31488		formula	C38H75NO3
chebi:116902				(3S,3'aR,8'aS,8'bS)-5-ethyl-2'-(phenylmethyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione		RIUIABXROFOCBS-UGCAPWQASA-N	415.485	C25H25N3O3	InChI=1S/C25H25N3O3/c1-2-15-10-11-18-17(13-15)25(24(31)26-18)21-20(19-9-6-12-28(19)25)22(29)27(23(21)30)14-16-7-4-3-5-8-16/h3-5,7-8,10-11,13,19-21H,2,6,9,12,14H2,1H3,(H,26,31)/t19-,20+,21-,25+/m0/s1	CCC1=CC2=C(C=C1)NC(=O)[C@]23[C@H]4[C@@H]([C@H]5N3CCC5)C(=O)N(C4=O)CC6=CC=CC=C6		chebi:22475		lincs	LSM-28353;	;formula	C25H25N3O3
chebi:94154				2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[2-(2-hydroxyethoxy)phenyl]-1'-[2-methoxyethoxy(oxo)methyl]-1,2'-dioxo-8-[oxo-(prop-2-enylamino)methyl]-3,4-diphenyl-5'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]yl]prop-2-ynyl]propanedioic acid dimethyl ester		COCCOC(=O)N1C2=C(C=C(C=C2)C#CCC(C(=O)OC)C(=O)OC)[C@]3(C1=O)[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC=CC=C5OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NCC=C	C50H49N3O13	BEYMMNWQWYQHRB-IGEPHXAOSA-N	InChI=1S/C50H49N3O13/c1-5-25-51-44(55)39-41-47(58)66-42(33-18-10-7-11-19-33)40(32-16-8-6-9-17-32)53(41)43(34-20-12-13-22-38(34)64-27-26-54)50(39)36-30-31(15-14-21-35(45(56)62-3)46(57)63-4)23-24-37(36)52(48(50)59)49(60)65-29-28-61-2/h5-13,16-20,22-24,30,35,39-43,54H,1,21,25-29H2,2-4H3,(H,51,55)/t39-,40-,41-,42+,43+,50-/m0/s1	899.938				lincs	LSM-4769;	;formula	C50H49N3O13
chebi:120340				N-[(2S,3S,6R)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide		XEUNAZXFOLKMJY-JCGIZDLHSA-N	C20H28FN3O4	CN(C)CCCNC(=O)C[C@@H]1C=C[C@@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2F	InChI=1S/C20H28FN3O4/c1-24(2)11-5-10-22-19(26)12-14-8-9-17(18(13-25)28-14)23-20(27)15-6-3-4-7-16(15)21/h3-4,6-9,14,17-18,25H,5,10-13H2,1-2H3,(H,22,26)(H,23,27)/t14-,17-,18+/m0/s1	393.453				lincs	LSM-31783;	;formula	C20H28FN3O4
chebi:105729				3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one		417.524	InChI=1S/C21H27N3O4S/c25-18(23-12-9-21(10-13-23)27-14-15-28-21)8-2-1-5-11-24-19(26)16-6-3-4-7-17(16)22-20(24)29/h3-4,6-7H,1-2,5,8-15H2,(H,22,29)	C21H27N3O4S	AQBWUEJVFPHJKP-UHFFFAOYSA-N	C1CN(CCC12OCCO2)C(=O)CCCCCN3C(=O)C4=CC=CC=C4NC3=S				lincs	LSM-17091;	;formula	C21H27N3O4S
chebi:121461				2,3-dihydro-1,4-dioxin-5-carboxylic acid [2-(4-cyanoanilino)-2-oxoethyl] ester		InChI=1S/C14H12N2O5/c15-7-10-1-3-11(4-2-10)16-13(17)9-21-14(18)12-8-19-5-6-20-12/h1-4,8H,5-6,9H2,(H,16,17)	C14H12N2O5	C1COC(=CO1)C(=O)OCC(=O)NC2=CC=C(C=C2)C#N	288.256	HWFBGWPNSIJYQA-UHFFFAOYSA-N		chebi:13248		lincs	LSM-32904;	;formula	C14H12N2O5
chebi:121302				4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione		C14H12N4S	VDOCMXPONDDKGI-UHFFFAOYSA-N	CC1=CC=CC=C1N2C(=NNC2=S)C3=CC=NC=C3	InChI=1S/C14H12N4S/c1-10-4-2-3-5-12(10)18-13(16-17-14(18)19)11-6-8-15-9-7-11/h2-9H,1H3,(H,17,19)	268.338				lincs	LSM-32745;	;formula	C14H12N4S
chebi:79133				oscr#9		C11H20O6	248.27290	InChI=1S/C11H20O6/c1-7-8(12)6-9(13)11(17-7)16-5-3-2-4-10(14)15/h7-9,11-13H,2-6H2,1H3,(H,14,15)/t7-,8+,9+,11+/m0/s1	5-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-pentanoic acid	C[C@@H]1O[C@@H](OCCCCC(O)=O)[C@H](O)C[C@H]1O	5-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]pentanoic acid	RGLRYSHQCRBEIV-YSSBGUOXSA-N		chebi:25384		cas	1355681-20-7;	;smid	oscr%239;	;pmid	22239548	23161728	22503501;	;formula	C11H20O6;	;reaxys	22233383
chebi:18116		chebi:8611	chebi:26365	chebi:14965		pseudouridine 5'-phosphate		MOBMOJGXNHLLIR-GBNDHIKLSA-N	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O	Pseudouridine 5'-phosphate	324.18130	C9H13N2O9P	(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol	5-(5-O-phosphono-beta-D-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione	(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol 5-(dihydrogen phosphate)	InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1				cas	1157-60-4;	;pdbechem	PSU;	;kegg	C01168;	;hmdb	HMDB01271;	;formula	C9H13N2O9P
chebi:59949				N. meningiditis L7 lipoundecasaccharide		C106H186N5O67P	N. meningiditis L7 lipooligosaccharide	2633.57810	N. meningiditis L7 oligosaccharide	Neisseria. meningiditis L7 LOS	InChI=1S/C106H186N5O67P/c1-5-7-9-11-13-15-17-19-21-23-44(123)27-59(130)110-61-71(138)68(135)57(159-94(61)149)40-156-95-62(111-60(131)28-45(124)24-22-20-18-16-14-12-10-8-6-2)72(139)69(136)58(165-95)41-157-105(103(150)151)30-51(175-106(104(152)153)29-46(125)65(132)83(176-106)48(127)32-113)88(85(177-105)50(129)34-115)170-101-81(148)90(172-102-93(174-96-63(108-42(3)121)73(140)66(133)52(35-116)160-96)91(178-179(154,155)158-26-25-107)79(146)82(166-102)47(126)31-112)92(84(167-101)49(128)33-114)173-99-78(145)76(143)87(56(39-120)164-99)169-100-80(147)89(70(137)54(37-118)162-100)171-97-64(109-43(4)122)74(141)86(55(38-119)163-97)168-98-77(144)75(142)67(134)53(36-117)161-98/h44-58,61-102,112-120,123-129,132-149H,5-41,107H2,1-4H3,(H,108,121)(H,109,122)(H,110,130)(H,111,131)(H,150,151)(H,152,153)(H,154,155)/t44?,45?,46-,47+,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-,62-,63-,64-,65-,66-,67+,68-,69-,70+,71-,72-,73-,74-,75+,76-,77-,78-,79-,80-,81+,82-,83-,84-,85-,86-,87-,88-,89+,90-,91+,92-,93+,94-,95-,96-,97+,98+,99+,100+,101-,102-,105-,106-/m1/s1	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-[(3-hydroxytetradecanoyl)amino]-beta-D-glucopyranosyl-(1->6)-2-deoxy-2-[(3-hydroxytetradecanoyl)amino]-beta-D-glucopyranose	[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]5O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)[C@@H]4O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO	ZFCUVZVLSDXELV-OHDQBSKSSA-N	Neisseria meningiditis L7 oligosaccharide	N. meningiditis L7 LOS	alpha-D-GlcNAc-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-Hep-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->4)]-L-glycero-alpha-D-manno-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-2-deoxy-2-[(3-hydroxytetradecanoyl)amino]-beta-D-Glc-(1->6)-2-deoxy-2-[(3-hydroxytetradecanoyl)amino]-beta-D-Glc				pmid	12526840;	;formula	C106H186N5O67P
chebi:90129				6-bromo-2-naphthyl alpha-D-galactoside		[C@H]1([C@@H]([C@@H](O)[C@H]([C@H](O1)CO)O)O)OC=2C=CC=3C=C(C=CC3C2)Br	385.207	InChI=1S/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2/t12-,13+,14+,15-,16+/m1/s1	NLRXQZJJCPRATR-CWVYHPPDSA-N	6-Bromo-2-naphthyl-alpha-D-galactopyranoside	C16H17BrO6	6-bromonaphthalen-2-yl alpha-D-galactopyranoside		chebi:46953		cas	25997-59-5;	;reaxys	1627561;	;formula	C16H17BrO6
chebi:72700				2-oxopimelic acid		2-ketoheptanedionic acid	174.15130	InChI=1S/C7H10O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H2,(H,9,10)(H,11,12)	2-oxoheptanedionic acid	alpha-ketopimelic acid	HABHUTWTLGRDDU-UHFFFAOYSA-N	2-Oxoheptanedionic acid	2-ketopimelic acid	C7H10O5	OC(=O)CCCCC(=O)C(O)=O	alpha-ketoheptanedionic acid	alpha-Ketopimelate		chebi:36145		kegg	C16588;	;formula	C7H10O5;	;cas	17126-90-8;	;reaxys	1773648;	;knapsack	C00000771;	;metacyc	CPD-291
chebi:94280				1-(diethylamino)-3-[(2-oxo-2-thiophen-2-ylethyl)thio]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile		InChI=1S/C21H24N2OS2/c1-3-23(4-2)21-16-9-6-5-8-15(16)12-20(17(21)13-22)26-14-18(24)19-10-7-11-25-19/h7,10-12H,3-6,8-9,14H2,1-2H3	CCN(CC)C1=C2CCCCC2=CC(=C1C#N)SCC(=O)C3=CC=CS3	384.561	C21H24N2OS2	OWUGRTFMDNGWSS-UHFFFAOYSA-N				lincs	LSM-4907;	;formula	C21H24N2OS2
chebi:57531				L-serine O-sulfate(1-)		[NH3+][C@@H](COS([O-])(=O)=O)C([O-])=O	LFZGUGJDVUUGLK-REOHCLBHSA-M	InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1	(2S)-2-azaniumyl-3-(sulfonatooxy)propanoate	184.14800	(2S)-2-ammonio-3-(sulfonatooxy)propanoate	C3H6NO6S		chebi:58958		formula	C3H6NO6S
chebi:61107				alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol-5-phosphate		ZMDYUFSIUNXALU-XSDHNAQOSA-N	InChI=1S/C23H43O22P/c1-6-11(28)19(17(34)22(40-6)43-10(5-39-46(36,37)38)12(29)7(27)2-24)44-23-18(35)20(14(31)9(4-26)42-23)45-21-16(33)15(32)13(30)8(3-25)41-21/h6-35H,2-5H2,1H3,(H2,36,37,38)/t6-,7-,8+,9+,10+,11-,12-,13-,14+,15-,16+,17+,18+,19+,20-,21+,22-,23+/m0/s1	SPn6B polysaccharide unit	C23H43O22P	C[C@@H]1O[C@@H](O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O	alpha-D-galactosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->4)-5-O-phosphono-D-ribitol	alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->4)-5-O-phosphono-D-ribitol	702.54810	alpha-D-Gal-(1->3)-alpha-D-Glc-(1->3)-alpha-L-Rha-(1->4)-D-ribitol-5-phosphate	alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->4)-5-O-phosphono-D-ribitol				formula	C23H43O22P
chebi:15348		chebi:2399	chebi:41622	chebi:13709	chebi:11597	chebi:22184	chebi:11581		2-hydroxy-2-methylpropanenitrile		Acetone cyanohydrin	InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3	2-Hydroxyisobutyronitrile	CC(C)(O)C#N	alpha-Hydroxyisobutyronitrile	acetone-cyanohydrin	2-Methyllactonitrile	2-hydroxy-2-methylpropanenitrile	85.10452	Acetone cyanhydrin	MWFMGBPGAXYFAR-UHFFFAOYSA-N	C4H7NO	2-Hydroxy-2-methylpropanenitrile		chebi:23437		cas	75-86-5;	;drugbank	DB02203;	;kegg	C02659;	;formula	C4H7NO
chebi:96170				1-[[(2R,3S)-8-[2-(3,4-dimethoxyphenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC(=C(C=C3)OC)OC)O[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@H](C)CO	591.656	HGXFGBIPLMFRTM-CUMRGQLISA-N	InChI=1S/C31H37N5O7/c1-18-15-36(19(2)17-37)30(38)24-12-23(9-8-22-10-11-25(40-6)26(13-22)41-7)14-32-29(24)42-27(18)16-35(5)31(39)33-28-20(3)34-43-21(28)4/h10-14,18-19,27,37H,15-17H2,1-7H3,(H,33,39)/t18-,19+,27-/m0/s1	C31H37N5O7		chebi:51681		lincs	LSM-7549;	;formula	C31H37N5O7
chebi:39115				(+)-trans-(S)-allethrin		(1S)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	(S)-3-allyl-3-methyl-4-oxocyclopent-2-enyl (+)-trans-chrysanthemate	ZCVAOQKBXKSDMS-PVAVHDDUSA-N	trans-(+)-allethrin	(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C	S-bioallethrin	bioallethrin S-cyclopentenyl	bioallethrin S-cyclopentenyl isomer	C19H26O3	302.40794	InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m1/s1		chebi:39118		cas	28434-00-6;	;beilstein	2059862;	;formula	C19H26O3
chebi:76463				(R)-3-hydroxylignoceroyl-CoA		CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(R)-3-hydroxytetracosanoyl-CoA	QIBKBVRVOFIKLN-YSOWJFSKSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxytetracosanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C45H82N7O18P3S	InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t33-,34-,38-,39-,40+,44-/m1/s1	(R)-3-hydroxylignoceroyl-coenzyme A	(R)-3-hydroxytetracosanoyl-coenzyme A	1134.15500		chebi:15456	chebi:61910	chebi:20060		metacyc	CPD-14277;	;formula	C45H82N7O18P3S
chebi:103596				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	ZCWFLIQXFDCFQH-FBIDWWCOSA-N	C34H45N5O5	603.753	InChI=1S/C34H45N5O5/c1-24-20-39(25(2)23-40)34(42)30-19-29(37-33(41)28-12-16-36-17-13-28)8-9-31(30)44-26(3)7-5-6-18-43-32(24)22-38(4)21-27-10-14-35-15-11-27/h8-17,19,24-26,32,40H,5-7,18,20-23H2,1-4H3,(H,37,41)/t24-,25+,26-,32-/m0/s1		chebi:24995		lincs	LSM-14940;	;formula	C34H45N5O5
chebi:92537				N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide		JRNUKVFYILMMLX-UHFFFAOYSA-N	CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)OC)OCCN(C)C	C28H30N4O4	486.563	InChI=1S/C28H30N4O4/c1-18-16-22(27-29-19(2)36-31-27)10-12-24(18)20-6-8-21(9-7-20)28(33)30-23-11-13-25(34-5)26(17-23)35-15-14-32(3)4/h6-13,16-17H,14-15H2,1-5H3,(H,30,33)		chebi:22702		lincs	LSM-2671;	;formula	C28H30N4O4
chebi:98953				(2R,3R,3aS,9bS)-N-(2,3-dihydro-1H-inden-2-yl)-3-(hydroxymethyl)-1-methyl-6-oxo-7-(5-pyrimidinyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		DWBOFDUJFWPQPT-CJTFWIGWSA-N	457.525	InChI=1S/C26H27N5O3/c1-30-23-20(12-31-22(23)7-6-19(26(31)34)17-10-27-14-28-11-17)21(13-32)24(30)25(33)29-18-8-15-4-2-3-5-16(15)9-18/h2-7,10-11,14,18,20-21,23-24,32H,8-9,12-13H2,1H3,(H,29,33)/t20-,21-,23+,24-/m1/s1	C26H27N5O3	CN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CN=CN=C4)[C@H]([C@@H]1C(=O)NC5CC6=CC=CC=C6C5)CO		chebi:22475		lincs	LSM-10332;	;formula	C26H27N5O3
chebi:131704				4-[(2-hydroxyethoxy)carbonyl]benzoic acid(1-)		InChI=1S/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)/p-1	C10H9O5	mono(2-hydroxyethyl) terephthalate	C=1C=C(C=CC1C(=O)OCCO)C(=O)[O-]	209.176	p-[(2-hydroxyethoxy)carbonyl]benzoate	4-[(2-hydroxyethoxy)carbonyl]benzoate	mono(2-hydroxyethyl) terephthalate(1-)	BCBHDSLDGBIFIX-UHFFFAOYSA-M		chebi:131605		pmid	26663356;	;formula	C10H9O5
chebi:85206				N-arachidonoylsphinganine		InChI=1S/C38H69NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,36-37,40-41H,3-10,12,14-16,19,21,23-25,27,29-35H2,1-2H3,(H,39,42)/b13-11-,18-17-,22-20-,28-26-/t36-,37+/m0/s1	NXKPWQUXGKASPM-AJIQFNDCSA-N	N-arachidonoyldihydrosphingosine	N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sphinganine	N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)dihydrosphingosine	587.95940	(5Z,8Z,11Z,14Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]icosa-5,8,11,14-tetraenamide	N-(5Z,8Z,11Z,14Z-icosatetraenoyl)sphinganine	C38H69NO3	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	N-(5Z,8Z,11Z,14Z-icosatetraenoyl)dihydrosphingosine		chebi:31488		formula	C38H69NO3
chebi:73897				Gly-D-Val		InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m1/s1	STKYPAFSDFAEPH-ZCFIWIBFSA-N	Gv	C7H14N2O3	174.19770	glycyl-D-valine	CC(C)[C@@H](NC(=O)CN)C(O)=O		chebi:46761		reaxys	1725592;	;formula	C7H14N2O3
chebi:84956				1,2-octadecanediol		Stearyl glycol	286.49310	octadecylene glycol	octadecane-1,2-diol	C18H38O2	XWAMHGPDZOVVND-UHFFFAOYSA-N	InChI=1S/C18H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17-19/h18-20H,2-17H2,1H3	CCCCCCCCCCCCCCCCC(O)CO	1,2-Dihydroxyoctadecane				cas	20294-76-2;	;reaxys	1722982;	;formula	C18H38O2
chebi:79665				9-Fluoro-11beta-hydroxy-16alpha-methylandrosta-1,4-diene-3,17-dione		IZLVPOBNINIXJM-FETOPEPRSA-N	332.40910	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C1=O	C20H25FO3	InChI=1S/C20H25FO3/c1-11-8-15-14-5-4-12-9-13(22)6-7-19(12,3)20(14,21)16(23)10-18(15,2)17(11)24/h6-7,9,11,14-16,23H,4-5,8,10H2,1-3H3/t11-,14+,15+,16+,18+,19+,20+/m1/s1				kegg	C15147;	;formula	C20H25FO3
chebi:76189				timnodonoyl bioconjugate		timnodonic acid bioconjugate	20:5(omega-3)-R	(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-R	C20H29OR	(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl-R	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([*])=O	(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl bioconjugate	(5Z,8Z,11Z,14Z,17Z)-icosapentaenoic acid bioconjugate	(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl bioconjugate	(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoic acid bioconjugate				formula	C20H29OR
chebi:101722				4-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-pyrimidinylmethylamino)ethyl]-3-oxanyl]benzamide		InChI=1S/C20H23FN4O4/c21-14-3-1-13(2-4-14)20(28)25-17-6-5-16(29-18(17)11-26)9-19(27)23-10-15-7-8-22-12-24-15/h1-4,7-8,12,16-18,26H,5-6,9-11H2,(H,23,27)(H,25,28)/t16-,17+,18-/m1/s1	C1C[C@@H]([C@H](O[C@H]1CC(=O)NCC2=NC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F	C20H23FN4O4	KXCVLZMSFBFHGZ-FGTMMUONSA-N	402.420				lincs	LSM-13084;	;formula	C20H23FN4O4
chebi:18072		chebi:2074	chebi:20588	chebi:12137		5-hydroxyisouric acid		5-Hydroxyisourate	C5H4N4O4	5-hydroxy-5,7-dihydro-1H-purine-2,6,8(9H)-trione	LTQYPAVLAYVKTK-UHFFFAOYSA-N	184.10982	OC12NC(=O)NC1=NC(=O)NC2=O	InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)	5-hydroxyisourate				beilstein	5949568;	;kegg	C11821;	;knapsack	C00007531;	;formula	C5H4N4O4
chebi:18157		chebi:13745	chebi:2499		aerobactin		C22H36N4O13	InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1	CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(C)=O)C(O)=O)C(O)=O)C(O)=O	(8S,16S)-3,12,21-trihydroxy-2,10,14,22-tetraoxo-3,9,15,21-tetraazatricosane-8,12,16-tricarboxylic acid	KDHHWXGBNUCREU-HOTGVXAUSA-N	Aerobactin	N(2),N(2)'-(3-carboxy-3-hydroxypentanedioyl)bis(N(6)-acetyl-N(6)-hydroxy-L-lysine)	Ferric-aerobactin	564.54040				cas	26198-65-2;	;kegg	C05554;	;formula	C22H36N4O13
chebi:50770				N,N-dihydroxypentahomomethionine		251.34408	C10H21NO4S	2-(dihydroxyamino)-9-(methylsulfanyl)nonanoic acid	RIBOHFDQFNREER-UHFFFAOYSA-N	InChI=1S/C10H21NO4S/c1-16-8-6-4-2-3-5-7-9(10(12)13)11(14)15/h9,14-15H,2-8H2,1H3,(H,12,13)	CSCCCCCCCC(N(O)O)C(O)=O		chebi:50766		formula	C10H21NO4S
chebi:131573				3'-L-seryl-AMP		CCSVTZVGUPRGFX-MACXSXHHSA-N	434.299	3'-O-seryl-AMP	3'-seryl-AMP	NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@@H](N)CO)=O)[C@H]3O	3'-O-L-seryladenosine 5'-monophosphate	C13H19N6O9P	InChI=1S/C13H19N6O9P/c14-5(1-20)13(22)28-9-6(2-26-29(23,24)25)27-12(8(9)21)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,1-2,14H2,(H2,15,16,17)(H2,23,24,25)/t5-,6+,8+,9+,12+/m0/s1	3'-O-L-seryl-AMP	3'-O-L-seryladenosine 5'-(dihydrogen phosphate)		chebi:37096	chebi:46874		formula	C13H19N6O9P
chebi:123778				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		C27H34N4O4	478.584	InChI=1S/C27H34N4O4/c1-17-14-31(18(2)16-32)27(34)22-12-20(9-10-24(22)35-25(17)13-28-3)29-26(33)11-19-15-30(4)23-8-6-5-7-21(19)23/h5-10,12,15,17-18,25,28,32H,11,13-14,16H2,1-4H3,(H,29,33)/t17-,18+,25+/m1/s1	PPWFHLCHCLIHFE-UZEJHQAJSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CNC)[C@@H](C)CO				lincs	LSM-35220;	;formula	C27H34N4O4
chebi:122737				1-[(5S,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C)C)OC)C	FGFJNWQPGUBCRY-VWKPWSFCSA-N	448.557	InChI=1S/C23H36N4O5/c1-7-10-24-23(30)25-18-8-9-19-20(11-18)32-14-16(3)27(17(4)28)12-15(2)21(31-6)13-26(5)22(19)29/h8-9,11,15-16,21H,7,10,12-14H2,1-6H3,(H2,24,25,30)/t15-,16+,21-/m1/s1	C23H36N4O5		chebi:24995		lincs	LSM-34180;	;formula	C23H36N4O5
chebi:57599				N-acyl-D-glucosamine 6-phosphate(2-)		O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1NC([*])=O	an N-acyl-D-glucosamine 6-phosphate	N-acyl-D-glucosamine 6-phosphate dianion	284.13730	C7H11NO9PR				formula	C7H11NO9PR
chebi:91246				copper(II) sulfate hexahydrate		267.701	copper(2+) sulfate hexahydrate	CuSO4.6H2O	S(=O)(=O)([O-])[O-].O.O.O.O.O.O.[Cu+2]	cupric sulfate hexahydrate	InChI=1S/Cu.H2O4S.6H2O/c;1-5(2,3)4;;;;;;/h;(H2,1,2,3,4);6*1H2/q+2;;;;;;;/p-2	KDBQRAGSEVVHSN-UHFFFAOYSA-L	copper(2+) sulfate--water (1/6)	CuH12O10S				wikipedia	Copper(II)_sulfate;	;reaxys	14844791;	;formula	CuH12O10S
chebi:112544				3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@@H](C)CO	C25H36N6O6	InChI=1S/C25H36N6O6/c1-17-13-30(18(2)15-32)24(33)5-4-8-31-20(12-26-28-31)16-37-23(17)14-29(3)25(34)27-19-6-7-21-22(11-19)36-10-9-35-21/h6-7,11-12,17-18,23,32H,4-5,8-10,13-16H2,1-3H3,(H,27,34)/t17-,18-,23-/m0/s1	516.591	NYFKVVDOCVTYTM-BSRJHKFKSA-N		chebi:24995		lincs	LSM-23954;	;formula	C25H36N6O6
chebi:95845				(8R,9S)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C26H39N5O5/c1-19-13-31(20(2)17-32)25(33)9-5-10-30-15-22(27-28-30)18-36-24(19)16-29(3)14-21-7-4-8-23-26(21)35-12-6-11-34-23/h4,7-8,15,19-20,24,32H,5-6,9-14,16-18H2,1-3H3/t19-,20-,24-/m1/s1	ATOJIXFYNQCGDG-YOSAUDMPSA-N	501.619	C26H39N5O5	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-7224;	;formula	C26H39N5O5
chebi:38840				2-(perfluorohexyl)ethyl dimorpholinophosphinate		582.29408	F6H2DMP	3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl dimorpholin-4-ylphosphinate	C16H20F13O4N2P	(2-(F-Hexyl)ethyl) dimorpholinophosphoramidate	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(N1CCOCC1)N1CCOCC1	MYWNYBRHKQPGRM-UHFFFAOYSA-N	Phosphinic acid, di-4-morpholinyl-,3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl ester	InChI=1S/C16H20F13N2O4P/c17-11(18,12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29)1-6-35-36(32,30-2-7-33-8-3-30)31-4-9-34-10-5-31/h1-10H2				beilstein	4833103;	;cas	134051-89-1;	;formula	C16H20F13O4N2P
chebi:98151				LSM-9530		593.711	InChI=1S/C32H36FN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(27-14-7-8-15-28(27)35(31)4)26-13-6-5-10-23(26)20-41-29(21)18-34(3)42(39,40)25-12-9-11-24(33)16-25/h5-16,21-22,29,37H,17-20H2,1-4H3/t21-,22-,29+/m1/s1	QBEIQJOXWRLXRW-QLVXXPONSA-N	C32H36FN3O5S	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)F)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:46867		lincs	LSM-9530;	;formula	C32H36FN3O5S
chebi:120768				N-[2,2,2-trichloro-1-[[(2,6-dichloroanilino)-sulfanylidenemethyl]amino]ethyl]carbamic acid (phenylmethyl) ester		C1=CC=C(C=C1)COC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=C(C=CC=C2Cl)Cl	C17H14Cl5N3O2S	501.643	RETLJHJSLJBNPL-UHFFFAOYSA-N	InChI=1S/C17H14Cl5N3O2S/c18-11-7-4-8-12(19)13(11)23-15(28)24-14(17(20,21)22)25-16(26)27-9-10-5-2-1-3-6-10/h1-8,14H,9H2,(H,25,26)(H2,23,24,28)				lincs	LSM-32210;	;formula	C17H14Cl5N3O2S
chebi:111942				N-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	431.526	C23H33N3O5	InChI=1S/C23H33N3O5/c1-14-11-26(16(3)27)15(2)13-31-20-10-18(24-22(28)17-6-7-17)8-9-19(20)23(29)25(4)12-21(14)30-5/h8-10,14-15,17,21H,6-7,11-13H2,1-5H3,(H,24,28)/t14-,15+,21-/m0/s1	NHANBWHFHPMELO-ZSDSOXJFSA-N		chebi:24995		lincs	LSM-23355;	;formula	C23H33N3O5
chebi:70594				Penasin A		(2S,3S,4S)-4-amino-2-[(5Z,9Z)-hexacosa-5,9-dienyl]oxolan-3-ol	ALQUBUWDXLROPS-NKLHEEPMSA-N	463.77910	C30H57NO2	InChI=1S/C30H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-30(32)28(31)27-33-29/h17-18,21-22,28-30,32H,2-16,19-20,23-27,31H2,1H3/b18-17-,22-21-/t28-,29-,30-/m0/s1	CCCCCCCCCCCCCCCC\\C=C/CC\\C=C/CCCC[C@@H]1OC[C@H](N)[C@@H]1O				pmid	20949915;	;formula	C30H57NO2
chebi:62690				2-O-demethyl-beta-anthrosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnose		4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose	ZKXYOFXMWPLXEH-WADLEYJSSA-N	4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-beta-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnose	4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranose	2-O-demethyl-beta-anthropyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose	InChI=1S/C23H41NO14/c1-7-11(24-10(25)6-23(4,5)33)14(28)15(29)21(35-7)38-19-13(27)9(3)36-22(17(19)31)37-18-12(26)8(2)34-20(32)16(18)30/h7-9,11-22,26-33H,6H2,1-5H3,(H,24,25)/t7-,8+,9+,11-,12+,13+,14+,15-,16-,17-,18-,19-,20-,21+,22+/m1/s1	C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O	C23H41NO14	555.56990	beta-demethylanthropyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranose	beta-demethylanthrosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnose				pmid	20024115;	;formula	C23H41NO14
chebi:118682				2-[(2R,3R,6R)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		COC(=O)C[C@@H]1C=C[C@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2F	C15H18FNO6S	359.372	CZGVFFSNBHAYON-UHTWSYAYSA-N	InChI=1S/C15H18FNO6S/c1-22-15(19)8-10-6-7-12(13(9-18)23-10)17-24(20,21)14-5-3-2-4-11(14)16/h2-7,10,12-13,17-18H,8-9H2,1H3/t10-,12+,13-/m0/s1		chebi:35358		lincs	LSM-30131;	;formula	C15H18FNO6S
chebi:59896				glutathione amide disulfide dizwitterion		glutathione amide disulfide dizwitterion	GHAQVXIUYDMOEB-BJDJZHNGSA-N	glutathione amide disulfide	InChI=1S/C20H34N8O10S2/c21-9(19(35)36)1-3-15(31)27-11(17(33)25-5-13(23)29)7-39-40-8-12(18(34)26-6-14(24)30)28-16(32)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H2,23,29)(H2,24,30)(H,25,33)(H,26,34)(H,27,31)(H,28,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1	(2S,2'S)-5,5'-[disulfanediylbis({(2R)-3-[(2-amino-2-oxoethyl)amino]-3-oxopropane-1,2-diyl}imino)]bis(2-azaniumyl-5-oxopentanoate)	N-[(4S)-4-azaniumyl-4-carboxylatobutanoyl]-L-cysteinylglycinamidedisulfide	610.66200	NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC(N)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O	C20H34N8O10S2		chebi:35489		formula	C20H34N8O10S2
chebi:65516				brasiliquinone A		C26H27NO7	InChI=1S/C26H27NO7/c1-3-12-7-13-9-17(29)22-23(20(13)16(28)8-12)25(31)14-5-4-6-18(21(14)26(22)32)34-19-10-15(27)24(30)11(2)33-19/h4-6,9,11-12,15,19,24,29-30H,3,7-8,10,27H2,1-2H3/t11-,12-,15+,19-,24-/m0/s1	465.49510	GMELFDQPUZSJEE-XHBGPGOOSA-N	(3S)-3-ethyl-6-hydroxy-1,7,12-trioxo-1,2,3,4,7,12-hexahydrotetraphen-8-yl 3-amino-2,3,6-trideoxy-alpha-L-ribo-hexopyranoside	CC[C@@H]1CC(=O)c2c(C1)cc(O)c1C(=O)c3c(O[C@H]4C[C@@H](N)[C@@H](O)[C@H](C)O4)cccc3C(=O)c21		chebi:25830		chemspider	8248720;	;pmid	9066761;	;formula	C26H27NO7;	;reaxys	8176069
chebi:85023				N-tridecanoylsphingosine-1-phosphocholine		C36H73N2O6P	660.94840	(2S,3R,4E)-3-hydroxy-2-(tridecanoylamino)octadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate	InChI=1S/C36H73N2O6P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-35(39)34(33-44-45(41,42)43-32-31-38(3,4)5)37-36(40)30-28-26-24-22-17-15-13-11-9-7-2/h27,29,34-35,39H,6-26,28,30-33H2,1-5H3,(H-,37,40,41,42)/b29-27+/t34-,35+/m0/s1	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC	CANBGAIKNASUDF-WSYRTZMQSA-N	SM (d18:1/13:0)		chebi:17636		formula	C36H73N2O6P
chebi:78179				trans-2-heptadecenoyl-CoA		CCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(E)-2-heptadecenoyl-coenzyme A	trans-2-heptadecenoyl-coenzyme A	YDHQUKOTPYJJSE-WSFAOELFSA-N	C38H66N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-heptadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	1017.95400	(E)-2-heptadecenoyl-CoA	InChI=1S/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h17-18,25-27,31-33,37,48-49H,4-16,19-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/b18-17+/t27-,31-,32-,33+,37-/m1/s1		chebi:33184	chebi:50998	chebi:85348		formula	C38H66N7O17P3S
chebi:131147				3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxaldehyde		404.497	CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=O)O	InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3	ODJLBQGVINUMMR-UHFFFAOYSA-N	C23H32O6		chebi:74634	chebi:131565		lincs	LSM-42698;	;formula	C23H32O6
chebi:2698				Anacyclin		CCCC#CC#CCC\\C=C\\C=C\\C(=O)NCC(C)C	InChI=1S/C18H25NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-5,10-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+	Anacyclin	CAZNLADLZFVEBY-SQIWNDBBSA-N	271.398	C18H25NO		chebi:29348		cas	94413-18-0;	;kegg	C08396;	;knapsack	C00001273;	;formula	C18H25NO
chebi:2103				5-N-Methyloxaluric acid		146.102	CNC(=O)NC(=O)C(O)=O	InChI=1S/C4H6N2O4/c1-5-4(10)6-2(7)3(8)9/h1H3,(H,8,9)(H2,5,6,7,10)	APOPSBQCJFDMQQ-UHFFFAOYSA-N	C4H6N2O4	5-N-Methyloxaluric acid		chebi:25384		kegg	C11117;	;formula	C4H6N2O4
chebi:90426				L-cysteine 2-naphthylamide		NCMHLYITDACZJV-LBPRGKRZSA-N	InChI=1S/C13H14N2OS/c14-12(8-17)13(16)15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12,17H,8,14H2,(H,15,16)/t12-/m0/s1	246.330	C(=O)([C@@H](N)CS)NC=1C=CC2=C(C1)C=CC=C2	Cysteine-beta-naphthylamide	C13H14N2OS	L-cysteine beta-naphthylamide	N-naphthalen-2-yl-L-cysteinamide		chebi:22475	chebi:88330		cas	65322-97-6;	;pmid	23225	7401337;	;formula	C13H14N2OS;	;reaxys	3137048
chebi:33146				vanadyl sulfate		oxo[sulfato(2-)-O]-vanadium	vanadic sulfate	vanadium oxysulfate	163.00450	O=[V++].[O-]S([O-])(=O)=O	vanadium oxide sulphate	UUUGYDOQQLOJQA-UHFFFAOYSA-L	InChI=1S/H2O4S.O.V/c1-5(2,3)4;;/h(H2,1,2,3,4);;/q;;+2/p-2	oxidovanadium(2+) sulfate	oxovanadium(2+) sulfate	O5SV	vanadin(IV) oxide sulfate	oxo[sulfato(2-)-kappaO]-vanadium				cas	27774-13-6;	;wikipedia	Vanadyl_sulfate;	;gmelin	18096;	;formula	O5SV
chebi:23745				3,4-dihydroisocoumarin		148.15860	O=C1OCCc2ccccc12	InChI=1S/C9H8O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-4H,5-6H2	XVTAQSGZOGYIEY-UHFFFAOYSA-N	1-oxo-isochroman	dihydroisocoumarin	3,4-dihydro-1H-2-benzopyran-1-one	3,4-dihydro-1H-isochromen-1-one	C9H8O2				cas	4702-34-5;	;reaxys	124656;	;formula	C9H8O2
chebi:68393				(22E,24S)-24-methyl-19-norcholesta-1,3,5(10),22-tetraen-3-ol		NXXMTWFZPIADGB-RDBPJOJYSA-N	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCc4cc(O)ccc4[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@@H](C)C(C)C	InChI=1S/C27H40O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h6-7,9,11,16-19,23-26,28H,8,10,12-15H2,1-5H3/b7-6+/t18-,19-,23-,24-,25-,26+,27-/m1/s1	380.60590	C27H40O	(17beta)-17-[(2R,3E,5S)-5,6-dimethylhept-3-en-2-yl]estra-1,3,5(10)-trien-3-ol				reaxys	21306707;	;formula	C27H40O;	;pmid	21192715
chebi:69906				Ieodomycin B		(4S,6R)-4-hydroxy-6-((E)-3-methylhexa-3,5-dienyl)tetrahydro-2H-pyran-2-one	C12H18O3	UFMCBVUOEQAWAI-LTJOXERKSA-N	InChI=1S/C12H18O3/c1-3-4-9(2)5-6-11-7-10(13)8-12(14)15-11/h3-4,10-11,13H,1,5-8H2,2H3/b9-4+/t10-,11+/m0/s1	210.26950	C\\C(CC[C@@H]1C[C@H](O)CC(=O)O1)=C/C=C		chebi:18946		pmid	21699149;	;formula	C12H18O3
chebi:123996				1-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		InChI=1S/C34H46N4O5/c1-23-20-38(24(2)22-39)33(40)29-19-27(35-34(41)36-30-15-10-13-26-12-6-7-14-28(26)30)16-17-31(29)43-25(3)11-8-9-18-42-32(23)21-37(4)5/h6-7,10,12-17,19,23-25,32,39H,8-9,11,18,20-22H2,1-5H3,(H2,35,36,41)/t23-,24+,25+,32-/m0/s1	590.754	C34H46N4O5	HBVPERRGRWZCML-BSFYYBBGSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-35438;	;formula	C34H46N4O5
chebi:70568				(-)-(4S,5S,10R)-10,12,18-trihydroxy-7-oxo-20-norabieta-8,11,13-triene		RDRFKMSTCAZPEC-OTWHNJEPSA-N	CC(C)c1cc2C(=O)C[C@H]3[C@@](C)(CO)CCC[C@]3(O)c2cc1O	(1S,4aR,10aS)-4a,6-dihydroxy-1-(hydroxymethyl)-1-methyl-7-(propan-2-yl)-2,3,4,4a,10,10a-hexahydrophenanthren-9(1H)-one	InChI=1S/C19H26O4/c1-11(2)12-7-13-14(8-15(12)21)19(23)6-4-5-18(3,10-20)17(19)9-16(13)22/h7-8,11,17,20-21,23H,4-6,9-10H2,1-3H3/t17-,18+,19-/m0/s1	C19H26O4	318.40730		chebi:36130		reaxys	21097467;	;formula	C19H26O4;	;pmid	20961093
chebi:95497				N-[[(2R,3S)-8-(3-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		506.594	C28H34N4O5	InChI=1S/C28H34N4O5/c1-18-15-32(19(2)17-33)28(35)24-12-23(22-6-4-5-20(11-22)13-29)14-30-26(24)37-25(18)16-31(3)27(34)21-7-9-36-10-8-21/h4-6,11-12,14,18-19,21,25,33H,7-10,15-17H2,1-3H3/t18-,19-,25-/m0/s1	JPQXACXLPZYWDI-MHPIHPPYSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO				lincs	LSM-6876;	;formula	C28H34N4O5
chebi:57501				(S)-4-amino-5-oxopentanoic acid zwitterion		(4S)-4-ammonio-5-oxopentanoate	131.12990	InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1	[H]C(=O)[C@@H]([NH3+])CCC([O-])=O	C5H9NO3	(S)-4-amino-5-oxopentanoate	MPUUQNGXJSEWTF-BYPYZUCNSA-N	(4S)-4-azaniumyl-5-oxopentanoate				formula	C5H9NO3
chebi:8061				Phenelzine sulfate		C8H12N2.H2O4S	234.274	RXBKMJIPNDOHFR-UHFFFAOYSA-N	Phenelzine sulfate	OS(O)(=O)=O.NNCCc1ccccc1	InChI=1S/C8H12N2.H2O4S/c9-10-7-6-8-4-2-1-3-5-8;1-5(2,3)4/h1-5,10H,6-7,9H2;(H2,1,2,3,4)	Nardil				cas	156-51-4;	;kegg	D00505	C07431;	;formula	C8H12N2.H2O4S
chebi:92987				4-fluorobenzoic acid 4-[[5-(2-furanyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		358.345	OCISBYRFPWWMQL-UHFFFAOYSA-N	C17H11FN2O4S	InChI=1S/C17H11FN2O4S/c18-13-7-5-12(6-8-13)16(21)23-9-1-2-11-25-17-20-19-15(24-17)14-4-3-10-22-14/h3-8,10H,9,11H2	C1=COC(=C1)C2=NN=C(O2)SCC#CCOC(=O)C3=CC=C(C=C3)F		chebi:36054		lincs	LSM-3252;	;formula	C17H11FN2O4S
chebi:35799				bilin		C19H14N4	biline	bilatriene	bilin	Bilin				formula	C19H14N4
chebi:108568				N-(4-bromo-2,6-dimethylphenyl)-2-methoxybenzamide		InChI=1S/C16H16BrNO2/c1-10-8-12(17)9-11(2)15(10)18-16(19)13-6-4-5-7-14(13)20-3/h4-9H,1-3H3,(H,18,19)	334.208	C16H16BrNO2	CC1=CC(=CC(=C1NC(=O)C2=CC=CC=C2OC)C)Br	MBAWOCYLSWCWEY-UHFFFAOYSA-N		chebi:22702		lincs	LSM-19942;	;formula	C16H16BrNO2
chebi:130417				cyclobutyl-[(1R)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		481.535	InChI=1S/C27H29F2N3O3/c1-35-19-6-7-20-22(10-19)30-25-23(12-33)31(11-17-9-18(28)5-8-21(17)29)13-27(24(20)25)14-32(15-27)26(34)16-3-2-4-16/h5-10,16,23,30,33H,2-4,11-15H2,1H3/t23-/m0/s1	C27H29F2N3O3	KWQYOPXXHRJLFX-QHCPKHFHSA-N	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)C(=O)C5CCC5)CC6=C(C=CC(=C6)F)F)CO				lincs	LSM-41966;	;formula	C27H29F2N3O3
chebi:121557				6-bromo-N-(2-methylphenyl)-2-pyridin-4-yl-3-imidazo[1,2-a]pyridinamine		CC1=CC=CC=C1NC2=C(N=C3N2C=C(C=C3)Br)C4=CC=NC=C4	VVXKMWZZOODTGL-UHFFFAOYSA-N	InChI=1S/C19H15BrN4/c1-13-4-2-3-5-16(13)22-19-18(14-8-10-21-11-9-14)23-17-7-6-15(20)12-24(17)19/h2-12,22H,1H3	379.253	C19H15BrN4				lincs	LSM-33000;	;formula	C19H15BrN4
chebi:96357				(2R)-2-[(4S,5R)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C26H40N2O5S	492.673	InChI=1S/C26H40N2O5S/c1-5-6-7-8-22-9-10-26-24(15-22)33-25(18-27(4)17-23-11-13-32-14-12-23)20(2)16-28(21(3)19-29)34(26,30)31/h9-10,15,20-21,23,25,29H,5-6,11-14,16-19H2,1-4H3/t20-,21+,25-/m0/s1	YPWSXDREONXLFW-BKSPAHHJSA-N	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)CC3CCOCC3)C)[C@H](C)CO		chebi:35618		lincs	LSM-7736;	;formula	C26H40N2O5S
chebi:102784				N-[3-(dimethylamino)propyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]acetamide		427.560	InChI=1S/C20H33N3O5S/c1-15-5-8-17(9-6-15)29(26,27)22-18-10-7-16(28-19(18)14-24)13-20(25)21-11-4-12-23(2)3/h5-6,8-9,16,18-19,22,24H,4,7,10-14H2,1-3H3,(H,21,25)/t16-,18-,19+/m0/s1	ZAZOOTZCNDNOOW-YTQUADARSA-N	C20H33N3O5S	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCCCN(C)C				lincs	LSM-14130;	;formula	C20H33N3O5S
chebi:76384				(R)-3-hydroxymelissoyl-CoA(4-)		(R)-3-hydroxymelissoyl-coenzyme A(4-)	(3R)-hydroxytriacontanoyl-CoA	OOHJFDLXKWKOIL-YRELWKTGSA-J	(R)-3-hydroxytriacontanoyl-coenzyme A(4-)	InChI=1S/C51H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h37-40,44-46,50,59,62-63H,4-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-4/t39-,40-,44-,45-,46+,50-/m1/s1	(R)-3-hydroxytriacontanoyl-CoA(4-)	1214.28300	C51H90N7O18P3S	CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxytriacontanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}		chebi:84948	chebi:57319	chebi:65102		formula	C51H90N7O18P3S
chebi:77999				1(3)-O-(alk-1-enyl)-2-acylglycerol		OCC(COC=C[*])OC([*])=O	C6H8O4R2		chebi:76583		formula	C6H8O4R2
chebi:89513				PC(14:0/20:3(8Z,11Z,14Z))		1-Myristoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphocholine	Lecithin	Phosphatidylcholine(34:3)	Phosphatidylcholine(14:0/20:3w6)	(2-{[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h14,16,19-20,22-23,40H,6-13,15,17-18,21,24-39H2,1-5H3/b16-14-,20-19-,23-22-/t40-/m1/s1	C42H78NO8P	PC(34:3)	PC(14:0/20:3w6)	GPCho(14:0/20:3n6)	PC(14:0/20:3n6)	1-Myristoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphocholine	PC(14:0/20:3)	Phosphatidylcholine(14:0/20:3n6)	Phosphatidylcholine(14:0/20:3)	ZAUFLMLTXNKVAB-AFYHZPHLSA-N	GPCho(34:3)	756.046	GPCho(14:0/20:3)	PC aa C34:3	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(14:0/20:3w6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07882;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H78NO8P;	;pmid	24023812
chebi:84870				ethyl (13Z)-icosenoate		ethyl (13Z)-eicos-13-enoate	C22H42O2	ethyl (13Z)-icos-13-enoate	UGYPXCFFXHSKHQ-KTKRTIGZSA-N	338.56770	CCCCCC\\C=C/CCCCCCCCCCCC(=O)OCC	InChI=1S/C22H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h9-10H,3-8,11-21H2,1-2H3/b10-9-	ethyl (13Z)-eicosenoate		chebi:13209		formula	C22H42O2
chebi:123487				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]propanamide		362.421	C19H26N2O5	CCC(=O)N[C@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NCC2=CC=C(C=C2)OC	InChI=1S/C19H26N2O5/c1-3-18(23)21-16-9-8-15(26-17(16)12-22)10-19(24)20-11-13-4-6-14(25-2)7-5-13/h4-9,15-17,22H,3,10-12H2,1-2H3,(H,20,24)(H,21,23)/t15-,16+,17-/m1/s1	XXVQYUMJVNBNLA-IXDOHACOSA-N		chebi:51683		lincs	LSM-34929;	;formula	C19H26N2O5
chebi:84760				2-deoxy-D-glucopyranose 6-phosphate(2-)		InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5?,6+/m1/s1	C6H11O8P	242.12160	2-deoxy-D-glucose 6-phosphate	OC1C[C@@H](O)[C@H](O)[C@@H](COP([O-])([O-])=O)O1	UQJFZAAGZAYVKZ-CERMHHMHSA-L	2-deoxy-6-O-phosphonato-D-arabino-hexopyranose				metacyc	2-DEOXY-D-GLUCOSE-6-PHOSPHATE;	;formula	C6H11O8P
chebi:107220				1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-2-methylphenyl)thiourea		InChI=1S/C16H15ClN2O2S/c1-10-12(17)3-2-4-13(10)19-16(22)18-8-11-5-6-14-15(7-11)21-9-20-14/h2-7H,8-9H2,1H3,(H2,18,19,22)	CC1=C(C=CC=C1Cl)NC(=S)NCC2=CC3=C(C=C2)OCO3	VDACVOARPDKQHL-UHFFFAOYSA-N	334.822	C16H15ClN2O2S				lincs	LSM-18574;	;formula	C16H15ClN2O2S
chebi:31463				delphinidin 3-O-beta-D-glucoside		InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1	C21H21O12	delfinidin 3-O-beta-D-glucoside	OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	465.38420	XENHPQQLDPAYIJ-PEVLUNPASA-O	Delphinidin 3-O-glucoside	5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl beta-D-glucopyranoside	Delphinidin 3-O-beta-D-glucoside	Delphinidin 3-glucoside		chebi:22798		wikipedia	Delphinidin-3-O-glucoside;	;beilstein	1695888;	;kegg	C12138;	;hmdb	HMDB37997;	;formula	C21H21O12;	;lipid_maps_instance	LMPK12010278;	;cas	50986-17-9;	;reaxys	1695888;	;knapsack	C00006698;	;pmid	24493900
chebi:117372				2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		C26H31N3O7	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC5=C(C=C4)OCO5	InChI=1S/C26H31N3O7/c1-29(2)12-25(32)28-16-4-6-20-18(8-16)19-9-17(35-23(13-30)26(19)36-20)10-24(31)27-11-15-3-5-21-22(7-15)34-14-33-21/h3-8,17,19,23,26,30H,9-14H2,1-2H3,(H,27,31)(H,28,32)/t17-,19+,23+,26-/m1/s1	497.541	WTUFVLVPXRCGPW-ZJIQKZQBSA-N		chebi:22475		lincs	LSM-28821;	;formula	C26H31N3O7
chebi:78185				glycero-3-monophosphate(2-)		C3H5O6PR2	[O-]P([O-])(=O)OCC(CO[*])O[*]		chebi:62643		formula	C3H5O6PR2
chebi:9981				Viguiestenin		Viguiestenin	392.444	CC(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](OC(C)=O)\\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12	InChI=1S/C21H28O7/c1-10(2)19(23)27-16-9-21(6)17(28-21)8-14(25-13(5)22)11(3)7-15-18(16)12(4)20(24)26-15/h7,10,14-18H,4,8-9H2,1-3,5-6H3/b11-7-/t14-,15+,16+,17+,18-,21+/m0/s1	VDPIGPWXCXCBKE-PTZLTHSXSA-N	C21H28O7		chebi:73011		cas	54153-71-8;	;kegg	C09586;	;knapsack	C00003391;	;formula	C21H28O7
chebi:59003				alpha-sulfophenylacetate		alpha-sulphophenylacetate	InChI=1S/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)/p-1	USNMCXDGQQVYSW-UHFFFAOYSA-M	OS(=O)(=O)C(C([O-])=O)c1ccccc1	215.20300	C8H7O5S	Alpha sulfophenyl acetate	phenyl(sulfo)acetate		chebi:33551	chebi:35757		pmid	6166603;	;formula	C8H7O5S
chebi:106988				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C23H39N3O6S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CNC	485.639	InChI=1S/C23H39N3O6S/c1-16-14-26(17(2)15-27)23(28)20-12-19(25-33(5,29)30)9-10-21(20)32-18(3)8-6-7-11-31-22(16)13-24-4/h9-10,12,16-18,22,24-25,27H,6-8,11,13-15H2,1-5H3/t16-,17-,18+,22+/m0/s1	GOTBAIXNEHVFNA-VDVULAQNSA-N		chebi:24995		lincs	LSM-18342;	;formula	C23H39N3O6S
chebi:118374				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(phenylmethyl)-1-triazolyl]ethyl]-3-oxanyl]-2-pyridinecarboxamide		C1C[C@@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)CC3=CC=CC=C3)CO)NC(=O)C4=CC=CC=N4	421.493	C23H27N5O3	InChI=1S/C23H27N5O3/c29-16-22-20(25-23(30)21-8-4-5-12-24-21)10-9-19(31-22)11-13-28-15-18(26-27-28)14-17-6-2-1-3-7-17/h1-8,12,15,19-20,22,29H,9-11,13-14,16H2,(H,25,30)/t19-,20-,22-/m0/s1	GMABBLNRVHCWFG-ONTIZHBOSA-N				lincs	LSM-29823;	;formula	C23H27N5O3
chebi:122437				N-[(2S,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		C1CCC(C1)(C2=CN(N=N2)CC[C@H]3CC[C@H]([C@H](O3)CO)NC(=O)C4CCOCC4)O	C21H34N4O5	INOAIBAAQYWPCB-KZNAEPCWSA-N	InChI=1S/C21H34N4O5/c26-14-18-17(22-20(27)15-6-11-29-12-7-15)4-3-16(30-18)5-10-25-13-19(23-24-25)21(28)8-1-2-9-21/h13,15-18,26,28H,1-12,14H2,(H,22,27)/t16-,17-,18-/m1/s1	422.519				lincs	LSM-33880;	;formula	C21H34N4O5
chebi:118761				1-[2-[(2R,5R,6S)-5-[[anilino(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-propan-2-ylurea		IMWIUMROKHVEKK-BRWVUGGUSA-N	InChI=1S/C19H30N4O4/c1-13(2)21-18(25)20-11-10-15-8-9-16(17(12-24)27-15)23-19(26)22-14-6-4-3-5-7-14/h3-7,13,15-17,24H,8-12H2,1-2H3,(H2,20,21,25)(H2,22,23,26)/t15-,16-,17-/m1/s1	C19H30N4O4	378.467	CC(C)NC(=O)NCC[C@H]1CC[C@H]([C@H](O1)CO)NC(=O)NC2=CC=CC=C2				lincs	LSM-30210;	;formula	C19H30N4O4
chebi:122884				2-[(1R,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		InChI=1S/C26H33N3O5/c1-16(17-7-5-4-6-8-17)27-24(31)13-19-12-21-20-11-18(28-25(32)14-29(2)3)9-10-22(20)34-26(21)23(15-30)33-19/h4-11,16,19,21,23,26,30H,12-15H2,1-3H3,(H,27,31)(H,28,32)/t16-,19-,21+,23-,26-/m1/s1	DDTMCUFVLBWJID-ZGJLUCCASA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CN(C)C	467.558	C26H33N3O5		chebi:22475		lincs	LSM-34327;	;formula	C26H33N3O5
chebi:55518				butanilicaine		254.75600	CCCCNCC(=O)Nc1c(C)cccc1Cl	2-Butylamino-6'-chloro-o-acetotoluidide	Butacetoluide	butanilicaina	C13H19ClN2O	2-(Butylamino)-6'-chloro-o-acetoluidide	InChI=1S/C13H19ClN2O/c1-3-4-8-15-9-12(17)16-13-10(2)6-5-7-11(13)14/h5-7,15H,3-4,8-9H2,1-2H3,(H,16,17)	2-(Butylamino)-N-(2-chloro-6-methylphenyl)acetamide	butanilicaine	N(2)-butyl-N-(2-chloro-6-methylphenyl)glycinamide	butanilicainum	VWYQKFLLGRBICZ-UHFFFAOYSA-N		chebi:22475		wikipedia	Butanilicaine;	;cas	3785-21-5;	;kegg	D07284;	;formula	C13H19ClN2O;	;beilstein	2653485;	;reaxys	2653485;	;pmid	9989796
chebi:116296				LSM-27751		C20H19N3O4	InChI=1S/C20H19N3O4/c1-3-27-19(26)20(2)17(22-21-14-10-6-4-7-11-14)16(24)18(25)23(20)15-12-8-5-9-13-15/h4-13,17H,3H2,1-2H3	ATIXZVQUFZWNFW-UHFFFAOYSA-N	CCOC(=O)C1(C(C(=O)C(=O)N1C2=CC=CC=C2)N=NC3=CC=CC=C3)C	365.383		chebi:46874		lincs	LSM-27751;	;formula	C20H19N3O4
chebi:126337				1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		InChI=1S/C36H48N4O7S/c1-25-14-17-31(18-15-25)48(44,45)39(5)23-34-26(2)22-40(27(3)24-41)35(42)32-21-30(38-36(43)37-29-12-7-6-8-13-29)16-19-33(32)47-28(4)11-9-10-20-46-34/h6-8,12-19,21,26-28,34,41H,9-11,20,22-24H2,1-5H3,(H2,37,38,43)/t26-,27-,28+,34+/m1/s1	NUFPJBMQCUUNGC-UYICUSKSSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)C	680.856	C36H48N4O7S		chebi:24995		lincs	LSM-37903;	;formula	C36H48N4O7S
chebi:49867		chebi:49866	chebi:30302		antimony(3+)		121.76000	Sb	antimony(3+) ion	antimony(III) cation	InChI=1S/Sb/q+3	Antimony, ion (Sb(3+))	[Sb+3]	Sb(3+)	ANTIMONY (III) ION	antimony(3+)	FAWGZAFXDJGWBB-UHFFFAOYSA-N				cas	23713-48-6;	;pdbechem	SB;	;gmelin	40127;	;formula	121.76000	Sb
chebi:123813				1-cyclohexyl-3-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		532.716	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CNC	HLGABPGRBQKPOU-HQKZVIGLSA-N	C29H48N4O5	InChI=1S/C29H48N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h13-14,16,20-23,27,30,34H,5-12,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21+,22+,27-/m0/s1		chebi:24995		lincs	LSM-35255;	;formula	C29H48N4O5
chebi:116499				4-methyl-2,7-diphenyl-8H-pyrido[2,3-d]pyrimidin-5-one		NPKCOPDOIKMQLU-UHFFFAOYSA-N	CC1=C2C(=O)C=C(NC2=NC(=N1)C3=CC=CC=C3)C4=CC=CC=C4	InChI=1S/C20H15N3O/c1-13-18-17(24)12-16(14-8-4-2-5-9-14)22-20(18)23-19(21-13)15-10-6-3-7-11-15/h2-12H,1H3,(H,21,22,23,24)	C20H15N3O	313.353				lincs	LSM-27954;	;formula	C20H15N3O
chebi:60028				guanosine 3'-diphosphate 5'-triphosphate(6-)		5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]-3'-O-[(phosphonatooxy)phosphinato]guanosine	KCPMACXZAITQAX-UUOKFMHZSA-H	C10H12N5O20P5	guanosine 3'-diphosphate 5'-triphosphate hexaanion	InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/p-6/t3-,5-,6-,9-/m1/s1	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1O	677.09260				formula	C10H12N5O20P5
chebi:88529				DG(18:0/16:0/0:0)		Diacylglycerol	Diacylglycerol(18:0/16:0)	Diglyceride	Diacylglycerol(34:0)	DAG(18:0/16:0)	1-Stearoyl-2-palmitoyl-sn-glycerol	DAG(34:0)	(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl octadecanoate	C37H72O5	596.966	InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3/t35-/m0/s1	DG(18:0/16:0)	DG(34:0)	VYQDALBEQRZDPL-DHUJRADRSA-N	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O		chebi:18035		hmdb	HMDB07156;	;pmid	20671299;	;formula	C37H72O5;	;metacyc	DIACYLGLYCEROL
chebi:14280				formyl phosphate(1-)		124.99734	InChI=1S/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)/p-1	CH2O5P	formyl hydrogen phosphate	[H]C(=O)OP(O)([O-])=O	TVISEJUYYBUVNV-UHFFFAOYSA-M		chebi:60199		formula	CH2O5P
chebi:85710				cis-2-enoyl-[acyl-carrier protein]		*C\\C=C/C(*)=O	68.07400	C4H4O		chebi:16018		pmid	22221091;	;formula	C4H4O
chebi:53549				alpha-L-Fucp-(1->4)-[alpha-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-alpha-D-Glcp		DUKURNFHYQXCJG-GRMGLOBDSA-N	alpha-L-fucopyranosyl-(1->4)-[alpha-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-Fuc-(1->4)-[alpha-D-Gal-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-alpha-D-Glc	C32H55NO25	6-deoxy-alpha-L-galactopyranosyl-(1->4)-[alpha-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose	InChI=1S/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)56-25-12(6-37)54-29(13(33-8(2)38)26(25)57-31-22(47)18(43)15(40)9(3-34)52-31)58-27-16(41)10(4-35)53-32(23(27)48)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25+,26+,27-,28-,29-,30-,31+,32-/m0/s1	alpha-L-fucosyl-(1->4)-[alpha-D-galactosyl-(1->3)]-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-alpha-D-glucose	853.77080				pmid	1398682;	;formula	C32H55NO25
chebi:84861				omega-hydroxyheptacosanoic acid		426.71590	FFLUQSARYRXOAS-UHFFFAOYSA-N	C27H54O3	27-hydroxyheptacosanoic acid	InChI=1S/C27H54O3/c28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27(29)30/h28H,1-26H2,(H,29,30)	OCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O		chebi:10615		reaxys	1886114;	;formula	C27H54O3
chebi:120277				2-[(2S,3R,6S)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		448.510	InChI=1S/C22H25FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-12,15,18,20-21,25-26H,13-14H2,1H3,(H,24,27)/t15-,18-,20-,21-/m1/s1	KEJHSICNFQEVJK-ZQYQINFJSA-N	C22H25FN2O5S	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F		chebi:35358		lincs	LSM-31720;	;formula	C22H25FN2O5S
chebi:28303		chebi:19505	chebi:11540		2-chlorobenzoate		2-chlorobenzoate	InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1	IKCLCGXPQILATA-UHFFFAOYSA-M	oCl-benzoate anion	[O-]C(=O)c1ccccc1Cl	155.55816	o-chlorobenzoate	C7H4ClO2		chebi:70856	chebi:23133		um-bbd_compid	c0355;	;kegg	C02357;	;formula	C7H4ClO2;	;gmelin	131215;	;beilstein	1869218;	;metacyc	CPD-256;	;reaxys	1869218
chebi:102458				LSM-13809		UYIXVJNNAXNMSD-UYXZNNOOSA-N	C28H35N3O6S	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=C(ON=C4C)C)[C@@H](C)CO	InChI=1S/C28H35N3O6S/c1-18-14-31(19(2)16-32)28(33)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-36-26(18)15-30(5)38(34,35)27-20(3)29-37-21(27)4/h6-13,18-19,26,32H,14-17H2,1-5H3/t18-,19+,26-/m1/s1	541.661				lincs	LSM-13809;	;formula	C28H35N3O6S
chebi:116220				2-(4-chlorophenyl)-N-[[2-(4-morpholinyl)anilino]-sulfanylidenemethyl]acetamide		InChI=1S/C19H20ClN3O2S/c20-15-7-5-14(6-8-15)13-18(24)22-19(26)21-16-3-1-2-4-17(16)23-9-11-25-12-10-23/h1-8H,9-13H2,(H2,21,22,24,26)	389.901	C19H20ClN3O2S	C1COCCN1C2=CC=CC=C2NC(=S)NC(=O)CC3=CC=C(C=C3)Cl	OVGDVQQRNWPDHJ-UHFFFAOYSA-N				lincs	LSM-27676;	;formula	C19H20ClN3O2S
chebi:80747				Homobaldrinal		C15H16O4	LTVSLKWNAZKBEX-UHFFFAOYSA-N	260.28510	CC(C)CC(=O)OCc1cocc2c(C=O)ccc12	InChI=1S/C15H16O4/c1-10(2)5-15(17)19-8-12-7-18-9-14-11(6-16)3-4-13(12)14/h3-4,6-7,9-10H,5,8H2,1-2H3		chebi:35748		cas	67910-07-0;	;kegg	C16812;	;formula	C15H16O4
chebi:24585				hexosamine sulfate		hexosamine sulfates		chebi:24589		formula	
chebi:754				14-Deacetylnudicauline		GFWYSOWSJXKFFQ-ITNXDDNLSA-N	C36H48N2O10	668.775	InChI=1S/C36H48N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26-29,32,40,43-44H,6,11-17H2,1-5H3/t18-,20+,21+,23-,24-,26+,27-,28+,29-,32?,33-,34+,35-,36+/m0/s1	CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14	14-Deacetylnudicauline				cas	119347-24-9;	;kegg	C08673;	;knapsack	C00001629;	;formula	C36H48N2O10
chebi:77038				(3S)-hydroxytetradecanedioyl-CoA(5-)		1018.83500	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-13-carboxylato-3-hydroxytridecananoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C35H60N7O20P3S/c1-35(2,30(49)33(50)38-14-13-24(44)37-15-16-66-26(47)17-22(43)11-9-7-5-3-4-6-8-10-12-25(45)46)19-59-65(56,57)62-64(54,55)58-18-23-29(61-63(51,52)53)28(48)34(60-23)42-21-41-27-31(36)39-20-40-32(27)42/h20-23,28-30,34,43,48-49H,3-19H2,1-2H3,(H,37,44)(H,38,50)(H,45,46)(H,54,55)(H,56,57)(H2,36,39,40)(H2,51,52,53)/p-5/t22-,23+,28+,29+,30-,34+/m0/s1	(3S)-hydroxytetradecanedioyl-CoA	(3S)-hydroxytetradecanedioyl-coenzyme A(5-)	C35H55N7O20P3S	(3S)-OH-C14:0-DCA-CoA(5-)	FFGRDSVMHUQCLS-FPTUOSRSSA-I	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCCCC([O-])=O				formula	C35H55N7O20P3S
chebi:79645				6alpha-Fluoropregn-4-ene-3,20-dione		332.45220	UZROOFLUFHWOJQ-ADDDSGAWSA-N	InChI=1S/C21H29FO2/c1-12(23)15-4-5-16-14-11-19(22)18-10-13(24)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19-,20+,21+/m0/s1	CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	C21H29FO2	6alpha-Fluoroprogesterone				cas	2300-03-0;	;kegg	C15127;	;formula	C21H29FO2
chebi:75142		chebi:87077		N-benzyloxycarbonyl-L-leucyl-L-leucyl-L-leucinal		ZLLL-CHO	Z-LLL-CHO	Z-Leu-Leu-Leu-H	C26H41N3O5	Cbz-L-Leu-L-Leu-L-Leu-CHO	Z-Leu-Leu-Leucinal	(S)-N-((phenylmethoxy)carbonyl)-L-leucyl-N-(1-formyl-3-methylbutyl)-L-leucinamide	MG-132	Z-Leu-Leu-Leu-al	Z-Leu-Leu-Leu-CHO	Cbz-Leu-Leu-Leu-CHO	InChI=1S/C26H41N3O5/c1-17(2)12-21(15-30)27-24(31)22(13-18(3)4)28-25(32)23(14-19(5)6)29-26(33)34-16-20-10-8-7-9-11-20/h7-11,15,17-19,21-23H,12-14,16H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1	benzyloxycarbonyl-leucyl-leucyl-leucinal	benzyloxycarbonylleucyl-leucyl-leucine aldehyde	Cbz-Leu-Leu-Leu-H	MG 132	ZLLLal	carbobenzoxyl-leucinyl-leucinyl-leucinal-H	Z-LLLal	TZYWCYJVHRLUCT-VABKMULXSA-N	carbobenzoxy-leucyl-leucyl-leucinal	Cbz-L-Leu-L-Leu-L-Leu-H	Cbz-Leu-Leu-Leucinal	benzyloxycarbonyl-leu-leu-leu-aldehyde	N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-L-leucinamide	Z-LLL-H	C([C@H](CC(C)C)NC([C@H](CC(C)C)NC([C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1)=O)=O)(=O)[H]	475.622	carbobenzoxy-Leu-Leu-leucinal		chebi:23003	chebi:22492	chebi:47923		cas	133407-82-6;	;lincs	LSM-1107;	;pmid	21421692	20471510	20053704	19513526;	;formula	C26H41N3O5;	;reaxys	7668447
chebi:126628				(4-fluorophenyl)-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(4-oxanylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		C29H34FN3O4	InChI=1S/C29H34FN3O4/c1-31-24-13-22(36-2)7-8-23(24)26-27(31)25(15-34)33(28(35)20-3-5-21(30)6-4-20)18-29(26)16-32(17-29)14-19-9-11-37-12-10-19/h3-8,13,19,25,34H,9-12,14-18H2,1-2H3/t25-/m0/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)CC5CCOCC5)C(=O)C6=CC=C(C=C6)F)CO	YGYSTBHWEFBZQP-VWLOTQADSA-N	507.597				lincs	LSM-38191;	;formula	C29H34FN3O4
chebi:94565				(2R,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		199.161	C1[C@@H]2N(C1=O)[C@H](C(=CCO)O2)C(=O)O	C8H9NO5	HZZVJAQRINQKSD-RNFRBKRXSA-N	InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/t6-,7-/m1/s1				lincs	LSM-5434;	;formula	C8H9NO5
chebi:123079				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCCC5=CC=CC=C5	YWCZLJIWAJYPHK-ZMQLRHKASA-N	InChI=1S/C27H32N2O5/c30-16-24-27-22(14-20(33-24)15-25(31)28-11-10-17-4-2-1-3-5-17)21-13-19(8-9-23(21)34-27)29-26(32)12-18-6-7-18/h1-5,8-9,13,18,20,22,24,27,30H,6-7,10-12,14-16H2,(H,28,31)(H,29,32)/t20-,22-,24+,27+/m0/s1	464.554	C27H32N2O5				lincs	LSM-34522;	;formula	C27H32N2O5
chebi:69190				Grassypeptolide E		(2R,5S,9S,12S,18S,21S,24R,25R,28S,31S,34R)-9,21-Dibenzyl-2-ethyl-28-[(1R)-1-hydroxyethyl]-31-isobutyl-18-isopropyl-5,10,19,24,25,32-hexamethyl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetra cyclo[32.2.1.[15,8].0[12,16]]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone	C57H81N9O10S2	CC[C@H]1NC(=O)[C@@]2(C)CSC(=N2)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CSC1=N2)[C@@H](C)O	InChI=1S/C57H81N9O10S2/c1-13-39-49-59-40(30-77-49)51(70)63(10)42(27-32(2)3)47(68)61-45(36(8)67)48(69)58-35(7)34(6)55(74)76-44(29-38-23-18-15-19-24-38)53(72)65(12)46(33(4)5)54(73)66-26-20-25-41(66)52(71)64(11)43(28-37-21-16-14-17-22-37)50-62-57(9,31-78-50)56(75)60-39/h14-19,21-24,32-36,39-46,67H,13,20,25-31H2,1-12H3,(H,58,69)(H,60,75)(H,61,68)/t34-,35-,36-,39-,40+,41+,42+,43+,44+,45+,46+,57-/m1/s1	1116.43700	FKVLMCJKLNRPEK-SIWPDUPVSA-N		chebi:35213		pmid	21806012;	;formula	C57H81N9O10S2
chebi:129685				2-cyclopropyl-1-[(1R)-1-(hydroxymethyl)-7-methoxy-1'-(3-pyridinylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		C26H30N4O3	446.542	XIJULWMAQMNBMA-QFIPXVFZSA-N	InChI=1S/C26H30N4O3/c1-33-19-6-7-20-21(10-19)28-25-22(13-31)30(23(32)9-17-4-5-17)16-26(24(20)25)14-29(15-26)12-18-3-2-8-27-11-18/h2-3,6-8,10-11,17,22,28,31H,4-5,9,12-16H2,1H3/t22-/m0/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)CC5=CN=CC=C5)C(=O)CC6CC6)CO				lincs	LSM-41236;	;formula	C26H30N4O3
chebi:45999				(1R)-1,4-anhydro-1-(4-carbamoyl-1,3-thiazol-2-yl)-D-ribitol		(1R)-1-[4-(AMINOCARBONYL)-1,3-THIAZOL-2-YL]-1,4-ANHYDRO-D-RIBITOL	260.26806	C9H12N2O5S	(1R)-1,4-anhydro-1-(4-carbamoyl-1,3-thiazol-2-yl)-D-ribitol		chebi:48890		pdbechem	TIZ;	;formula	C9H12N2O5S
chebi:38219				naphthionic acid		alpha-naphthylamine-p-sulfonic acid	1-naphthylamine-4-sulfonic acid	naphthionic acid	alpha-naphthylamine-4-sulfonic acid	C10H9NO3S	4-Aminonaphthalin-1-sulfonsaeure	NRZRRZAVMCAKEP-UHFFFAOYSA-N	InChI=1S/C10H9NO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H,12,13,14)	223.24940	Nc1ccc(c2ccccc12)S(O)(=O)=O	4-amino-1-naphthalene sulfonic acid	Piria's acid	Piria-Saeure	4-aminonaphthalene-1-sulfonic acid	Naphthionsaeure		chebi:38210		cas	84-86-6;	;beilstein	1971299;	;gmelin	241888;	;formula	C10H9NO3S
chebi:85717				3-[(2-aminoethyl)thio]-6-methyl-1-azabicyclo[3.2.0]heptan-7-one		C9H16N2OS	PCWOYVVHARUQFV-UHFFFAOYSA-N	200.30100	3-[(2-aminoethyl)sulfanyl]-6-methyl-1-azabicyclo[3.2.0]heptan-7-one	InChI=1S/C9H16N2OS/c1-6-8-4-7(13-3-2-10)5-11(8)9(6)12/h6-8H,2-5,10H2,1H3	CC1C2CC(CN2C1=O)SCCN		chebi:22327	chebi:35627		pmid	21263049;	;formula	C9H16N2OS
chebi:103958				5-fluoro-1-[1-[[1-(2-phenylethyl)-5-tetrazolyl]methyl]-4-piperidinyl]benzotriazole		InChI=1S/C21H23FN8/c22-17-6-7-20-19(14-17)23-26-30(20)18-9-11-28(12-10-18)15-21-24-25-27-29(21)13-8-16-4-2-1-3-5-16/h1-7,14,18H,8-13,15H2	406.460	C1CN(CCC1N2C3=C(C=C(C=C3)F)N=N2)CC4=NN=NN4CCC5=CC=CC=C5	C21H23FN8	IFIMIYHYVWTQAX-UHFFFAOYSA-N				lincs	LSM-15311;	;formula	C21H23FN8
chebi:34941				5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid		511.380	PNFZSRRRZNXSMF-UHFFFAOYSA-N	InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)	C14H14N3O12PS2	C=1(C(=C(C(=NC1N=NC2=CC=C(C=C2S(O)(=O)=O)S(O)(=O)=O)C)O)C(=O)[H])COP(O)(=O)O	Pyridoxal phosphate-6-azophenyl-2',4'-disulfonic acid	4-((4-Formyl-5-hydroxy-6-methyl-3-((phosphonooxy)methyl)-2-pyridinyl)azo)-1,3-benzenedisulfonic acid	4-({4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl)benzene-1,3-disulfonic acid	PPADS		chebi:38187	chebi:33555		wikipedia	PPADS;	;kegg	C13745;	;formula	C14H14N3O12PS2;	;cas	149017-66-3;	;pmid	1330591	8306091	26680209	26472871	26647910;	;reaxys	8172901
chebi:53787				chloro(p-tolylsulfonyl)azanide		RVUJJZCNKLABMP-UHFFFAOYSA-N	204.65500	InChI=1S/C7H7ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5H,1H3/q-1	chloramine-T anion	C7H7ClNO2S	chloramine T anion	Cc1ccc(cc1)S(=O)(=O)[N-]Cl	chloro[(4-methylphenyl)sulfonyl]azanide				beilstein	3591308;	;formula	C7H7ClNO2S
chebi:114824				(2S,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-2-thiazolyl)-2-azetidinecarbonitrile		YWUOOJZCEOJKLU-WXFUMESZSA-N	C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)C4=NC(=CS4)C5=CC=CC=C5)CO	InChI=1S/C25H23N3OS/c26-14-22-24(20-12-10-18(11-13-20)17-6-4-5-7-17)23(15-29)28(22)25-27-21(16-30-25)19-8-2-1-3-9-19/h1-3,6,8-13,16,22-24,29H,4-5,7,15H2/t22-,23-,24-/m1/s1	C25H23N3OS	413.537				lincs	LSM-26286;	;formula	C25H23N3OS
chebi:106325				N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		503.616	YVOLCZAPMPCUFP-OPYAIIAOSA-N	InChI=1S/C24H33N5O5S/c1-6-7-8-9-19-10-20-23(25-11-19)34-21(17(2)12-29(24(20)31)18(3)15-30)13-28(5)35(32,33)22-14-27(4)16-26-22/h10-11,14,16-18,21,30H,6-7,12-13,15H2,1-5H3/t17-,18-,21+/m1/s1	CCCC#CC1=CC2=C(N=C1)O[C@H]([C@@H](CN(C2=O)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C	C24H33N5O5S		chebi:35618		lincs	LSM-17685;	;formula	C24H33N5O5S
chebi:79974				ROOH		HO2	OO[*]	33.00670	Hydroperoxide				kegg	C15498;	;formula	HO2
chebi:93801				3-(1H-indol-3-yl)-2-[[1-oxo-3-(2-pyridinyl)prop-2-enyl]amino]propanoic acid		UIMTZSFVAUUJNX-UHFFFAOYSA-N	C19H17N3O3	335.357	InChI=1S/C19H17N3O3/c23-18(9-8-14-5-3-4-10-20-14)22-17(19(24)25)11-13-12-21-16-7-2-1-6-15(13)16/h1-10,12,17,21H,11H2,(H,22,23)(H,24,25)	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C=CC3=CC=CC=N3		chebi:51569		lincs	LSM-4325;	;formula	C19H17N3O3
chebi:34186				19-Nor-17alpha-pregn-5(10)-en-20-yne-3alpha,17beta-diol		C[C@]12CC[C@H]3[C@@H](CCC4=C3CC[C@@H](O)C4)[C@@H]1CC[C@@]2(O)C#C	InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,14,16-18,21-22H,4-12H2,2H3/t14-,16-,17-,18+,19+,20+/m1/s1	19-Nor-17alpha-pregn-5(10)-en-20-yne-3alpha,17beta-diol	17alpha-Ethynylestr-5(10)-ene-3alpha,17beta-diol	C20H28O2	XSQAQKNJHGGMRV-KXMHTTHWSA-N	300.436				cas	21466-08-0;	;kegg	C14652;	;formula	C20H28O2
chebi:51617				5-carboxyfluorescein		OC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12	4-Carboxyfluorescein	Spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-5-carboxylic acid, 3',6-dihydroxy-3-oxo-	4(5)-Carboxyfluorescein	NJYVEMPWNAYQQN-UHFFFAOYSA-N	3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid	InChI=1S/C21H12O7/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)21(15)14-4-1-10(19(24)25)7-13(14)20(26)28-21/h1-9,22-23H,(H,24,25)	C21H12O7	376.31578	5-FAM		chebi:25384		beilstein	57037;	;cas	76823-03-5;	;formula	C21H12O7
chebi:47830				hydroxyarginine		C6H14N4O3		chebi:24662		formula	C6H14N4O3
chebi:568021				tioxolone		6-hydroxy-2H-1,3-benzoxathiol-2-one	Tioxolonum	Oc1ccc2sc(=O)oc2c1	168.17000	C7H4O3S	tioxolona	tioxolone	6-hydroxy-1,3-benzoxathiol-2-one	Tioxolon	Thioxalone	Thioxolone	InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H	6-Hydroxy-1,3-benzoxathiol-2-one	SLYPOVJCSQHITR-UHFFFAOYSA-N	6-Hydro-2-oxo-1,3-benzoxathiole				cas	4991-65-5;	;lincs	LSM-19008;	;kegg	D07211;	;formula	C7H4O3S;	;beilstein	136261;	;pmid	1650428
chebi:16608		chebi:12170	chebi:20645	chebi:2139		5alpha-cholest-8-en-3beta-ol		InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-21,23-24,28H,6-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1	[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H](O)C2	(5alpha)-cholest-8-en-3beta-ol	QETLKNDKQOXZRP-XTGBIJOFSA-N	5alpha-Cholest-8-en-3beta-ol	Zymostenol	5alpha-cholest-8-en-3beta-ol	386.65354	C27H46O	Cholestenol		chebi:35348		kegg	C03845;	;hmdb	HMDB06841;	;formula	C27H46O;	;lipid_maps_instance	LMST01010096;	;cas	566-97-2;	;metacyc	CPD-8621;	;pmid	5642322;	;reaxys	2337227
chebi:125321				4-methyl-N-[(3R)-3-pyrrolidinyl]-5-isoquinolinesulfonamide		CC1=C2C(=CN=C1)C=CC=C2S(=O)(=O)N[C@@H]3CCNC3	InChI=1S/C14H17N3O2S/c1-10-7-16-8-11-3-2-4-13(14(10)11)20(18,19)17-12-5-6-15-9-12/h2-4,7-8,12,15,17H,5-6,9H2,1H3/t12-/m1/s1	C14H17N3O2S	291.370	ILEDKNBEZITSIP-GFCCVEGCSA-N				lincs	LSM-36793;	;formula	C14H17N3O2S
chebi:64988				L-Cys(IAN)		indole-3-acetonitrile-cysteine conjugate	XNBDZHNCVGUXMR-NUHJPDEHSA-N	C13H13N3O2S	275.32600	IAN-cysteine conjugate	N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(O)=O	Cys(IAN)	S-[cyano(1H-indol-3-yl)methyl]-L-cysteine	InChI=1S/C13H13N3O2S/c14-5-12(19-7-10(15)13(17)18)9-6-16-11-4-2-1-3-8(9)11/h1-4,6,10,12,16H,7,15H2,(H,17,18)/t10-,12?/m0/s1		chebi:18379	chebi:27532		metacyc	CPD-12636;	;reaxys	24684542;	;formula	C13H13N3O2S;	;pmid	19567706
chebi:66509				sinularolide D		C20H28O4	InChI=1S/C20H28O4/c1-13-6-4-7-14(2)10-17-16(15(3)19(22)23-17)11-18-20(12-21,24-18)9-5-8-13/h7-8,16-18,21H,3-6,9-12H2,1-2H3/b13-8+,14-7+/t16-,17+,18+,20+/m1/s1	(1aS,4E,8E,10aS,13aR,14aS)-1a-(hydroxymethyl)-5,9-dimethyl-13-methylidene-2,3,6,7,10,10a,13,13a,14,14a-decahydrooxireno[4,5]cyclotetradeca[1,2-b]furan-12(1aH)-one	[H][C@]12C\\C(C)=C\\CC\\C(C)=C\\CC[C@@]3(CO)O[C@@]3([H])C[C@]1([H])C(=C)C(=O)O2	PRUIDJLINDRLON-MKSAAGMNSA-N	332.43390		chebi:37581	chebi:15734	chebi:32955		reaxys	10720037;	;formula	C20H28O4;	;pmid	15921403
chebi:112382				N-(1-naphthalenyl)-2-oxo-2-(2-oxo-1,3-dihydroindol-3-yl)acetamide		C20H14N2O3	C1=CC=C2C(=C1)C=CC=C2NC(=O)C(=O)C3C4=CC=CC=C4NC3=O	GLVCHIDHYYMASI-UHFFFAOYSA-N	330.338	InChI=1S/C20H14N2O3/c23-18(17-14-9-3-4-10-16(14)21-19(17)24)20(25)22-15-11-5-7-12-6-1-2-8-13(12)15/h1-11,17H,(H,21,24)(H,22,25)				lincs	LSM-23794;	;formula	C20H14N2O3
chebi:52867				LoLo-1(4+)		954.92300	InChI=1S/C47H54Br2N8S2/c1-52-32-36(48)30-42-46(52)50-44(58-42)28-34-18-22-54(40-16-9-7-14-38(34)40)20-11-24-56(3,4)26-13-27-57(5,6)25-12-21-55-23-19-35(39-15-8-10-17-41(39)55)29-45-51-47-43(59-45)31-37(49)33-53(47)2/h7-10,14-19,22-23,28-33H,11-13,20-21,24-27H2,1-6H3/q+4	LoLo-1 tetracation	[H]C(c1nc2[n+](C)cc(Br)cc2s1)=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(=C([H])c3nc4[n+](C)cc(Br)cc4s3)c3ccccc23)c2ccccc12	2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(6-bromo-4-methyl[1,3]thiazolo[4,5-b]pyridin-4-ium)	GWVCJXATUHGZNE-UHFFFAOYSA-N	C47H54Br2N8S2		chebi:35267		formula	C47H54Br2N8S2
chebi:86107				1-tetradecanoyl-2-docosanoyl-sn-glycero-3-phosphocholine		C44H88NO8P	(2R)-2-(docosanoyloxy)-3-(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	GPCho(14:0/22:0)	InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1	790.14520	Phosphatidylcholine(14:0/22:0)	KNQNJCODLDRFSM-HUESYALOSA-N	PC(14:0/22:0)	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	1-Myristoyl-2-behenoyl-sn-glycero-3-phosphocholine		chebi:66858	chebi:87691		hmdb	HMDB07886;	;formula	C44H88NO8P;	;lipid_maps_instance	LMGP01010511
chebi:474180		chebi:599509		caspofungin		C52H88N10O15	[C@@]12(N(C[C@@H](C1)O)C([C@H]([C@@H](C)O)NC(=O)[C@](C[C@H]([C@@H](NCCN)NC([C@@H]3[C@H](CCN3C([C@H]([C@@H](CCN)O)NC(=O)[C@H]([C@@H]([C@H](C4=CC=C(C=C4)O)O)O)NC2=O)=O)O)=O)O)(NC(CCCCCCCC[C@H](C[C@H](CC)C)C)=O)[H])=O)[H]	(4R,5S)-5-((2-aminoethyl)amino)-N(2)-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (6-1)-peptide	caspofungin	1-[(4R,5S)-5-[(2-aminoethyl)amino]-N(2)-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-pneumocandin B0	1093.315	InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28-,29+,30+,33+,34-,35-,36+,37-,38+,40-,41-,42-,43-,44-,45-,46-/m0/s1	JYIKNQVWKBUSNH-WVDDFWQHSA-N	Caspofungin	(10R,12S)-N-{(2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-12-[(2-aminoethyl)amino]-20-[(1R)-3-amino-1-hydroxypropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,15-trihydroxy-6-[(1R)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide		chebi:57248	chebi:24613		beilstein	8471798;	;kegg	D07626;	;formula	C52H88N10O15;	;patent	US5378804	WO9421677;	;cas	162808-62-0;	;drugbank	DB00520;	;pmid	24270605
chebi:83939				1-acyl-2-stearoyl-sn-glycero-3-phospho-(1D-myo-inositol)(2-)		1-acyl-2-octadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol)	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	C28H51O13PR	626.67110	1-acyl-2-stearoyl-sn-phosphatidylinositol(2-)		chebi:57880		formula	C28H51O13PR
chebi:80427				7,8-Dihydro-beta-carotene		InChI=1S/C40H58/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25,27H,15-16,23-24,26,28-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,31-17+,32-18+,33-21+,34-22+	538.88850	C40H58	C\\C(CCC1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	ZWHNFQQCBBBUHX-RQJQFHIYSA-N				kegg	C16291;	;knapsack	C00023214;	;formula	C40H58
chebi:113843				N-[(2S,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		InChI=1S/C30H34ClN3O6S/c1-20-17-34(21(2)19-35)30(37)26-16-24(32-29(36)15-22-7-5-4-6-8-22)11-14-27(26)40-28(20)18-33(3)41(38,39)25-12-9-23(31)10-13-25/h4-14,16,20-21,28,35H,15,17-19H2,1-3H3,(H,32,36)/t20-,21+,28+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO	600.128	OPYKWGJVQMREOT-BALWLHIASA-N	C30H34ClN3O6S		chebi:35358		lincs	LSM-25275;	;formula	C30H34ClN3O6S
chebi:50281				lavandulol		CZVXBFUKBZRMKR-UHFFFAOYSA-N	5-methyl-2-(1-methylethenyl)hex-4-en-1-ol	154.24932	5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol	C10H18O	InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3	CC(C)=CCC(CO)C(C)=C		chebi:15734		wikipedia	Lavandulol;	;cas	498-16-8;	;formula	C10H18O;	;beilstein	1758907;	;patent	GB1495064	CN101988028;	;reaxys	1758907;	;pmid	17193200	11809456	11504023
chebi:30508				hexacarbonylmolybdenum		KMKBZNSIJQWHJA-UHFFFAOYSA-N	[O]#C[Mo](C#[O])(C#[O])(C#[O])(C#[O])C#[O]	[Mo(CO)6]	C6MoO6	264.00060	molybdenum hexacarbonyl	InChI=1S/6CO.Mo/c6*1-2;	hexacarbonylmolybdenum(0)	hexacarbonylmolybdenum				cas	13939-06-5;	;gmelin	562210	3798;	;formula	C6MoO6;	;molbase	2
chebi:79778				2alpha-fluoro-17beta-hydroxyandrost-4-en-3-one		306.41490	2alpha-Fluorotestosterone	QRNFMYYNRYGOQD-JIEICEMKSA-N	InChI=1S/C19H27FO2/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-16(21)15(20)10-19(11,14)2/h9,12-15,17,22H,3-8,10H2,1-2H3/t12-,13-,14-,15+,17-,18-,19-/m0/s1	C19H27FO2	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](F)C[C@]34C)[C@@H]1CC[C@@H]2O		chebi:47909		kegg	C15276;	;reaxys	2625795;	;formula	C19H27FO2
chebi:89203				DG(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)/0:0)		Diacylglycerol	Diglyceride	DG(38:6)	1-Linoleoyl-2-arachidonoyl-sn-glycerol	DAG(18:2w6/20:4w6)	DG(18:2/20:4)	DAG(38:6)	DAG(18:2/20:4)	DG(18:2n6/20:4n6)	Diacylglycerol(18:2w6/20:4w6)	DG(18:2w6/20:4w6)	Diacylglycerol(38:6)	Diacylglycerol(18:2/20:4)	DAG(18:2n6/20:4n6)	640.977	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24,28,30,39,42H,3-10,15-16,20,23,25-27,29,31-38H2,1-2H3/b13-11-,14-12-,19-17-,21-18-,24-22-,30-28-/t39-/m0/s1	KRECEGQUDDMNAQ-MYBRWWDOSA-N	Diacylglycerol(18:2n6/20:4n6)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	(2S)-1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	C41H68O5		chebi:18035		hmdb	HMDB07257;	;pmid	20671299;	;formula	C41H68O5;	;metacyc	DIACYLGLYCEROL
chebi:113118				2-chloro-3-(3-methoxypropylimino)naphthalene-1,4-dione		279.719	InChI=1S/C14H14ClNO3/c1-19-8-4-7-16-12-11(15)13(17)9-5-2-3-6-10(9)14(12)18/h2-3,5-6,11H,4,7-8H2,1H3	COCCCN=C1C(C(=O)C2=CC=CC=C2C1=O)Cl	C14H14ClNO3	TVWWZEZFEFMTNC-UHFFFAOYSA-N		chebi:3992	chebi:24783		lincs	LSM-24528;	;formula	C14H14ClNO3
chebi:73773				17-phenyl-trinor-prostaglandin F2alpha		388.49720	17-phenyl-trinor-PGF2alpha	9S,11R,15S-trihydroxy-17-phenyl-18,19,20-trinor-5Z,13E-prostadienoic acid	InChI=1S/C23H32O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,18-22,24-26H,2,7,10-13,16H2,(H,27,28)/b6-1-,15-14+/t18-,19+,20+,21-,22+/m0/s1	YFHHIZGZVLHBQZ-KDACTHKWSA-N	C23H32O5	(5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl}hept-5-enoic acid	O[C@@H](CCc1ccccc1)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O		chebi:36066		cas	38344-08-0;	;reaxys	5771877;	;formula	C23H32O5;	;lipid_maps_instance	LMFA03010081
chebi:2704				anastrozole		alpha,alpha,alpha',alpha'-Tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile	Anastrozol	YBBLVLTVTVSKRW-UHFFFAOYSA-N	293.36630	InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3	2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]bis(2-methylpropanenitrile)	CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N	C17H19N5	anastrozole		chebi:18379		wikipedia	Anastrozole;	;beilstein	8005958;	;lincs	LSM-5631;	;kegg	D00960	C08159;	;formula	C17H19N5;	;patent	US4935437	EP296749;	;cas	120511-73-1;	;drugbank	DB01217
chebi:129213				(6S,7R,8R)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		410.507	COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4CCCCC4	KDYLLPKCSGYBGM-FUPPJEDESA-N	C24H30N2O4	InChI=1S/C24H30N2O4/c1-30-13-5-6-17-9-11-18(12-10-17)23-20-14-25(15-22(28)26(20)21(23)16-27)24(29)19-7-3-2-4-8-19/h9-12,19-21,23,27H,2-4,7-8,13-16H2,1H3/t20-,21+,23-/m1/s1				lincs	LSM-40764;	;formula	C24H30N2O4
chebi:61522				(KDO)2-(palmitoleoyl-myristoyl)-lipid A(6-)		InChI=1S/C114H208N2O39P2/c1-7-13-19-25-31-37-39-40-42-48-54-59-65-71-95(126)145-85(69-63-57-51-45-35-29-23-17-11-5)75-94(125)116-100-108(150-98(129)76-86(70-64-58-52-46-36-30-24-18-12-6)146-96(127)72-66-60-53-47-41-38-32-26-20-14-8-2)106(154-156(137,138)139)92(82-144-113(111(133)134)78-90(102(131)105(152-113)89(123)80-118)151-114(112(135)136)77-87(121)101(130)104(153-114)88(122)79-117)148-109(100)143-81-91-103(132)107(149-97(128)74-84(120)68-62-56-50-44-34-28-22-16-10-4)99(110(147-91)155-157(140,141)142)115-93(124)73-83(119)67-61-55-49-43-33-27-21-15-9-3/h37,39,83-92,99-110,117-123,130-132H,7-36,38,40-82H2,1-6H3,(H,115,124)(H,116,125)(H,133,134)(H,135,136)(H2,137,138,139)(H2,140,141,142)/p-6/b39-37-/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,113-,114-/m1/s1	2286.76120	((9Z)-hexadecenoyl-tetradecanoyl)-(Kdo)2-lipid A	YMYMIWUIGJUAIZ-LSPGFKFTSA-H	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO	(KDO)2-(palmitoleoyl-myristoyl)-lipid A hexaanion	(KDO)2-lipid A, cold adapted	C114H202N2O39P2		chebi:60086		formula	C114H202N2O39P2
chebi:97573				2-[(2S,4aS,12aR)-5-methyl-8-[(3-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-chlorophenyl)methyl]acetamide		C31H33ClN4O5	CC1=CC(=CC=C1)NC(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@H](CC[C@H](O4)CC(=O)NCC5=CC=CC=C5Cl)N(C3=O)C	577.072	InChI=1S/C31H33ClN4O5/c1-19-6-5-8-21(14-19)34-31(39)35-22-10-13-27-24(15-22)30(38)36(2)26-12-11-23(41-28(26)18-40-27)16-29(37)33-17-20-7-3-4-9-25(20)32/h3-10,13-15,23,26,28H,11-12,16-18H2,1-2H3,(H,33,37)(H2,34,35,39)/t23-,26-,28-/m0/s1	SECMWWJMRQEFAV-WSHBGFIESA-N				lincs	LSM-8952;	;formula	C31H33ClN4O5
chebi:68374				(-)-(2S)-5,7,2'-trihydroxy-8,3'-diprenylflavanone		InChI=1S/C25H28O5/c1-14(2)8-10-16-6-5-7-18(24(16)29)22-13-21(28)23-20(27)12-19(26)17(25(23)30-22)11-9-15(3)4/h5-9,12,22,26-27,29H,10-11,13H2,1-4H3/t22-/m0/s1	(2S)-5,7-dihydroxy-2-[2-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one	CC(C)=CCc1cccc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c1O	C25H28O5	SWLGFCRAFOKHQK-QFIPXVFZSA-N	408.48680		chebi:38739		reaxys	21306690;	;formula	C25H28O5;	;pmid	21226489
chebi:81473				Carboxybiotinyl-[protein]		[O-]C(=O)N1[C@H]2CS[C@@H](CCCCC(=O)NCCCC[C@H](NC([*])=O)C(=O)N[*])[C@H]2NC1=O	C18H26N5O6S	440.49400				kegg	C18047;	;formula	C18H26N5O6S
chebi:102128				N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(phenylmethyl)sulfonylamino]-2-oxanyl]ethyl]cyclobutanecarboxamide		FGKXCNJDDMNFOM-QRVBRYPASA-N	C20H30N2O5S	410.529	InChI=1S/C20H30N2O5S/c23-13-19-18(22-28(25,26)14-15-5-2-1-3-6-15)10-9-17(27-19)11-12-21-20(24)16-7-4-8-16/h1-3,5-6,16-19,22-23H,4,7-14H2,(H,21,24)/t17-,18-,19+/m1/s1	C1CC(C1)C(=O)NCC[C@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)CC3=CC=CC=C3				lincs	LSM-13488;	;formula	C20H30N2O5S
chebi:124927				N-[(2S,3R,4R,5R,6R)-2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-[2-[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl]-4,5-dihydroxy-3-oxanyl]-13-methyltetradecanamide		CC(C)CCCCCCCCCCCC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CC([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O	832.933	XAFNQFHOQPRGAK-BJLDJXKVSA-N	InChI=1S/C38H64N4O16/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h15-16,19,21-23,26-37,43,45,48-53H,4-14,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)/t21?,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36+,37+/m1/s1	C38H64N4O16				lincs	LSM-36376;	;formula	C38H64N4O16
chebi:101461				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[[oxo-(propan-2-ylamino)methyl]amino]ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide		JVYCUASVIANWPE-KZNAEPCWSA-N	InChI=1S/C20H38N4O4/c1-15(2)22-20(27)21-10-8-16-6-7-17(18(14-25)28-16)23-19(26)9-13-24-11-4-3-5-12-24/h15-18,25H,3-14H2,1-2H3,(H,23,26)(H2,21,22,27)/t16-,17-,18-/m1/s1	398.541	C20H38N4O4	CC(C)NC(=O)NCC[C@H]1CC[C@H]([C@H](O1)CO)NC(=O)CCN2CCCCC2				lincs	LSM-12824;	;formula	C20H38N4O4
chebi:121516				N-[1-(2-furanyl)ethylideneamino]carbamic acid tert-butyl ester		CC(=NNC(=O)OC(C)(C)C)C1=CC=CO1	224.257	HWHKIBIMLPQWAL-UHFFFAOYSA-N	C11H16N2O3	InChI=1S/C11H16N2O3/c1-8(9-6-5-7-15-9)12-13-10(14)16-11(2,3)4/h5-7H,1-4H3,(H,13,14)				lincs	LSM-32959;	;formula	C11H16N2O3
chebi:17095		chebi:12791	chebi:10460	chebi:23272	chebi:20443		cis-1,6-dihydroxy-4-methylcyclohexa-2,4-dienecarboxylic acid		1,t-2-dihydroxy-4-methylcyclohexa-3,5-diene-r-1-carboxylic acid	C8H10O4	4-Methylcyclohexa-3,5-diene-1,2-cis-diol-1-carboxylic acid	170.16260	cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate	rel-(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid	cis-1,2-dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate	1,2t-dihydroxy-4-methylcyclohexa-3,5-diene-1r-carboxylic acid		chebi:23468		beilstein	9552064;	;um-bbd_compid	c0203;	;kegg	C06729;	;formula	C8H10O4
chebi:30297				antimonite		O3Sb	trioxoantimonate(III)	trioxoantimonate(3-)	InChI=1S/3O.Sb/q3*-1;	[O-][Sb]([O-])[O-]	antimonite	169.75820	trioxidoantimonate(3-)	JXYAODGLKNBUTA-UHFFFAOYSA-N	SbO3(3-)	[SbO3](3-)				pmid	17419726;	;formula	O3Sb
chebi:40384				N-(3-furoyl)-D-valyl-L-valyl-N-((1R,2Z)-4-ethoxy-4-oxo-1-\{[(3S)-2-oxopyrrolidin-3-yl]methyl\}but-2-enyl)-D-leucinamide		JQGYBVLTABWBOF-VTQXMFKGSA-N	631.76036	[H]N1C(=O)[C@@]([H])(C([H])([H])C1([H])[H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)c1c([H])oc([H])c1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(\\[H])=C(/[H])C(=O)OC([H])([H])C([H])([H])[H]	C32H49N5O8	InChI=1S/C32H49N5O8/c1-8-45-25(38)10-9-23(16-21-11-13-33-28(21)39)34-30(41)24(15-18(2)3)35-31(42)26(19(4)5)37-32(43)27(20(6)7)36-29(40)22-12-14-44-17-22/h9-10,12,14,17-21,23-24,26-27H,8,11,13,15-16H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,43)/b10-9+/t21-,23+,24-,26-,27-/m0/s1	N-(3-FUROYL)-D-VALYL-L-VALYL-N~1~-((1R,2Z)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-D-LEUCINAMIDE	N-(furan-3-ylcarbonyl)-L-valyl-L-valyl-N-[(1S,2E)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}but-2-en-1-yl]-L-leucinamide		chebi:47923	chebi:74223		pdbechem	9IN;	;formula	C32H49N5O8
chebi:100270				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide		C25H39N3O5	InChI=1S/C25H39N3O5/c1-31-21-6-4-19(5-7-21)15-28-16-20(29)17-32-18-24-23(28)9-8-22(33-24)14-25(30)26-10-13-27-11-2-3-12-27/h4-7,20,22-24,29H,2-3,8-18H2,1H3,(H,26,30)/t20-,22+,23+,24-/m1/s1	461.595	COC1=CC=C(C=C1)CN2C[C@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)NCCN4CCCC4)O	JSQZMBUYZHIIMM-AYVPJYCDSA-N				lincs	LSM-11645;	;formula	C25H39N3O5
chebi:104380				N-[(4S,7S,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		459.622	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3	C26H41N3O4	InChI=1S/C26H41N3O4/c1-18-14-29(15-21-9-7-6-8-10-21)19(2)17-33-24-12-11-22(27-20(3)30)13-23(24)26(31)28(4)16-25(18)32-5/h11-13,18-19,21,25H,6-10,14-17H2,1-5H3,(H,27,30)/t18-,19-,25+/m0/s1	YEIJZPFIQUPCSE-XHNVNVPESA-N		chebi:24995		lincs	LSM-15744;	;formula	C26H41N3O4
chebi:127647				LSM-39204		CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N(C23CN(C3)C(=O)NC4CCCCC4)C(=O)C)CO	411.538	C24H33N3O3	NJFOSNPDZVFYRA-FGZHOGPDSA-N	InChI=1S/C24H33N3O3/c1-3-7-18-10-12-19(13-11-18)22-21(14-28)27(17(2)29)24(22)15-26(16-24)23(30)25-20-8-5-4-6-9-20/h3,7,10-13,20-22,28H,4-6,8-9,14-16H2,1-2H3,(H,25,30)/t21-,22-/m1/s1				lincs	LSM-39204;	;formula	C24H33N3O3
chebi:133098				5alpha-androstane-3alpha,17alpha-diol monosulfate(1-)		5alpha-androstan-3alpha,17alpha-diol monosulfate anion		chebi:59696		formula	
chebi:112431				5-[[[5-(2-chlorophenyl)-2-(trifluoromethyl)-3-furanyl]-oxomethyl]amino]-2-(4-morpholinyl)benzoic acid methyl ester		InChI=1S/C24H20ClF3N2O5/c1-33-23(32)16-12-14(6-7-19(16)30-8-10-34-11-9-30)29-22(31)17-13-20(35-21(17)24(26,27)28)15-4-2-3-5-18(15)25/h2-7,12-13H,8-11H2,1H3,(H,29,31)	C24H20ClF3N2O5	508.875	COC(=O)C1=C(C=CC(=C1)NC(=O)C2=C(OC(=C2)C3=CC=CC=C3Cl)C(F)(F)F)N4CCOCC4	IXELHXKSQJPUNJ-UHFFFAOYSA-N				lincs	LSM-23843;	;formula	C24H20ClF3N2O5
chebi:4819				lysergamide		C16H17N3O	lysergic acid amide	Lysergamide	GENAHGKEFJLNJB-QMTHXVAHSA-N	InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/t10-,14-/m1/s1	Ergine	(+)-lysergamide	267.32570	[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(N)=O)c34	(8R)-9,10-didehydro-6-methylergoline-8-carboxamide	9,10-didehydro-6-methylergoline-8beta-carboxamide				cas	478-94-4;	;kegg	C09160;	;formula	C16H17N3O;	;beilstein	90708;	;reaxys	90708;	;knapsack	C00001718
chebi:10635				psi-Rhodomyrtoxin		C24H28O7	428.476	VQBYYZVWUPSKDT-UHFFFAOYSA-N	CCC(C)C(=O)c1c(O)c(C)c(O)c2c1oc1c(C(=O)CC(C)C)c(O)c(C)c(O)c21	InChI=1S/C24H28O7/c1-7-10(4)18(26)17-22(30)12(6)21(29)16-15-20(28)11(5)19(27)14(13(25)8-9(2)3)23(15)31-24(16)17/h9-10,27-30H,7-8H2,1-6H3	psi-Rhodomyrtoxin				cas	24563-20-0;	;kegg	C08951;	;knapsack	C00002408;	;formula	C24H28O7
chebi:125866				(8S,9S,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		InChI=1S/C29H29FN4O2/c30-24-6-3-7-25(17-24)32-29(36)33-15-1-2-16-34-26(19-33)28(27(34)20-35)23-12-10-21(11-13-23)8-9-22-5-4-14-31-18-22/h3-7,10-14,17-18,26-28,35H,1-2,15-16,19-20H2,(H,32,36)/t26-,27-,28+/m1/s1	DPVYQVLSTSPGBR-FCEKVYKBSA-N	C1CCN2[C@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5	484.566	C29H29FN4O2				lincs	LSM-37433;	;formula	C29H29FN4O2
chebi:123844				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C26H45N3O6S	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C	527.719	InChI=1S/C26H45N3O6S/c1-7-13-28(5)17-25-19(2)16-29(20(3)18-30)26(31)23-15-22(27-36(6,32)33)11-12-24(23)35-21(4)10-8-9-14-34-25/h11-12,15,19-21,25,27,30H,7-10,13-14,16-18H2,1-6H3/t19-,20+,21+,25+/m0/s1	ZOEMVRGQCOXOOR-UWHHFBIGSA-N		chebi:24995		lincs	LSM-35286;	;formula	C26H45N3O6S
chebi:88990				PC(16:0/20:4(8Z,11Z,14Z,17Z))		PC(36:4)	Phosphatidylcholine(16:0/20:4)	GPCho(16:0/20:4w3)	Lecithin	PC(16:0/20:4w3)	GPCho(16:0/20:4)	JAVWFBAAZSHHAD-HCYAGMRRSA-N	Phosphatidylcholine(36:4)	Phosphatidylcholine(16:0/20:4w3)	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23,25,42H,6-7,9,11-13,15,17-19,22,24,26-41H2,1-5H3/b10-8-,16-14-,21-20-,25-23-/t42-/m1/s1	(2-{[(2R)-3-(hexadecanoyloxy)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(16:0/20:4n3)	1-Palmitoyl-2-eicsoic acid	1-Palmitoyl-2-eicsoate	C44H80NO8P	PC aa C36:4	PC(16:0/20:4)	GPCho(16:0/20:4n3)	GPCho(36:4)	782.083	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(16:0/20:4n3)	1-Palmitoyl-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07983;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H80NO8P;	;pmid	24023812
chebi:4354		chebi:65731		decursinol		Decursinol	246.25860	C14H14O4	BGXFQDFSVDZUIW-LBPRGKRZSA-N	CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1O	(7S)-7-hydroxy-8,8-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one	(S)-(+)-decursinol	InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3/t12-/m0/s1	(+)-decursinol		chebi:18946	chebi:37407	chebi:35681		kegg	C09259;	;formula	C14H14O4	246.25860;	;cas	23458-02-8;	;pmid	21657833	11374978	19557373	21170925	22116603;	;knapsack	C00002466;	;reaxys	1621844
chebi:102584				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		COC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5CC5	C25H30N2O7S	InChI=1S/C25H30N2O7S/c1-32-17-5-7-19(8-6-17)35(30,31)27-16-4-9-22-20(10-16)21-11-18(33-23(14-28)25(21)34-22)12-24(29)26-13-15-2-3-15/h4-10,15,18,21,23,25,27-28H,2-3,11-14H2,1H3,(H,26,29)/t18-,21-,23-,25+/m0/s1	UYFCGOQSYKFWAJ-KRAAZVCLSA-N	502.582		chebi:35358		lincs	LSM-13931;	;formula	C25H30N2O7S
chebi:32532				histidinium(2+)		histidinium(2+)	HNDVDQJCIGZPNO-UHFFFAOYSA-P	[NH3+]C(Cc1c[nH]c[nH+]1)C(O)=O	InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2	histidinediium	C6H11N3O2	4-(2-ammonio-2-carboxyethyl)-1H-imidazol-3-ium	histidine dication	157.17056				gmelin	1151904;	;formula	C6H11N3O2
chebi:42919				3-(N-HYDROXYCARBOXAMIDO)-2-ISOBUTYLPROPANOYL-TRP-METHYLAMIDE		(2R)-N~4~-hydroxy-N~1~-[(1S)-1-(1H-indol-3-ylmethyl)-2-(methylamino)-2-oxoethyl]-2-(2-methylpropyl)butanediamide	InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1	NITYDPDXAAFEIT-DYVFJYSZSA-N	C20H28N4O4	[H]ON([H])C(=O)C([H])([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])[H])C([H])([H])c1c([H])n([H])c2c([H])c([H])c([H])c([H])c12)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	388.46088	3-(N-HYDROXYCARBOXAMIDO)-2-ISOBUTYLPROPANOYL-TRP-METHYLAMIDE		chebi:51569		pdbechem	GM6;	;lincs	LSM-3143;	;formula	C20H28N4O4
chebi:69003				dysolenticin G		C24H36O2	356.54140	rel-(5alpha,13alpha,14beta,17alpha)-4,4,14-trimethylpregn-7-ene-3,20-dione	InChI=1S/C24H36O2/c1-15(25)16-9-13-24(6)18-7-8-19-21(2,3)20(26)11-12-22(19,4)17(18)10-14-23(16,24)5/h7,16-17,19H,8-14H2,1-6H3/t16-,17-,19-,22+,23-,24+/m0/s1	CC(=O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	ZGWAMLWWZPWUEI-DYIMBGGFSA-N		chebi:51867	chebi:36130		pmid	21954912;	;formula	C24H36O2;	;reaxys	21148043
chebi:76059				d(CG)12		d(5'-CGCGCGCGCGCGCGCGCGCGCGCG-3')	7358.68880	C228H289N96O142P23	VUIKXKJIWVOSMF-GHTOIXBYSA-N	Nc1ccn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](CO)O2)c(=O)n1	InChI=1S/C228H289N96O142P23/c229-133-1-13-301(217(339)265-133)146-26-86(109(49-325)420-146)444-468(353,354)398-62-122-98(38-158(433-122)314-74-254-170-182(314)278-206(242)290-194(170)328)456-480(377,378)400-52-112-88(28-148(423-112)303-15-3-135(231)267-219(303)341)446-470(357,358)411-64-124-100(40-160(435-124)316-76-256-172-184(316)280-208(244)292-196(172)330)458-482(381,382)402-54-114-90(30-150(425-114)305-17-5-137(233)269-221(305)343)448-472(361,362)413-66-126-102(42-162(437-126)318-78-258-174-186(318)282-210(246)294-198(174)332)460-484(385,386)404-56-116-92(32-152(427-116)307-19-7-139(235)271-223(307)345)450-474(365,366)415-68-128-104(44-164(439-128)320-80-260-176-188(320)284-212(248)296-200(176)334)462-486(389,390)406-58-118-94(34-154(429-118)309-21-9-141(237)273-225(309)347)452-476(369,370)417-70-130-106(46-166(441-130)322-82-262-178-190(322)286-214(250)298-202(178)336)464-488(393,394)408-60-120-96(36-156(431-120)311-23-11-143(239)275-227(311)349)454-478(373,374)419-72-132-108(48-168(443-132)324-84-264-180-192(324)288-216(252)300-204(180)338)466-489(395,396)409-61-121-97(37-157(432-121)312-24-12-144(240)276-228(312)350)455-477(371,372)418-71-131-107(47-167(442-131)323-83-263-179-191(323)287-215(251)299-203(179)337)465-487(391,392)407-59-119-95(35-155(430-119)310-22-10-142(238)274-226(310)348)453-475(367,368)416-69-129-105(45-165(440-129)321-81-261-177-189(321)285-213(249)297-201(177)335)463-485(387,388)405-57-117-93(33-153(428-117)308-20-8-140(236)272-224(308)346)451-473(363,364)414-67-127-103(43-163(438-127)319-79-259-175-187(319)283-211(247)295-199(175)333)461-483(383,384)403-55-115-91(31-151(426-115)306-18-6-138(234)270-222(306)344)449-471(359,360)412-65-125-101(41-161(436-125)317-77-257-173-185(317)281-209(245)293-197(173)331)459-481(379,380)401-53-113-89(29-149(424-113)304-16-4-136(232)268-220(304)342)447-469(355,356)410-63-123-99(39-159(434-123)315-75-255-171-183(315)279-207(243)291-195(171)329)457-479(375,376)399-51-111-87(27-147(422-111)302-14-2-134(230)266-218(302)340)445-467(351,352)397-50-110-85(326)25-145(421-110)313-73-253-169-181(313)277-205(241)289-193(169)327/h1-24,73-132,145-168,325-326H,25-72H2,(H,351,352)(H,353,354)(H,355,356)(H,357,358)(H,359,360)(H,361,362)(H,363,364)(H,365,366)(H,367,368)(H,369,370)(H,371,372)(H,373,374)(H,375,376)(H,377,378)(H,379,380)(H,381,382)(H,383,384)(H,385,386)(H,387,388)(H,389,390)(H,391,392)(H,393,394)(H,395,396)(H2,229,265,339)(H2,230,266,340)(H2,231,267,341)(H2,232,268,342)(H2,233,269,343)(H2,234,270,344)(H2,235,271,345)(H2,236,272,346)(H2,237,273,347)(H2,238,274,348)(H2,239,275,349)(H2,240,276,350)(H3,241,277,289,327)(H3,242,278,290,328)(H3,243,279,291,329)(H3,244,280,292,330)(H3,245,281,293,331)(H3,246,282,294,332)(H3,247,283,295,333)(H3,248,284,296,334)(H3,249,285,297,335)(H3,250,286,298,336)(H3,251,287,299,337)(H3,252,288,300,338)/t85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+/m0/s1	d(C-G)12	5'-CpG-3'				pmid	4092691;	;formula	C228H289N96O142P23
chebi:80474				Delphinidin 3-O-(6-caffeoyl-beta-D-glucoside)		InChI=1S/C30H26O15/c31-14-8-17(33)15-10-22(29(43-21(15)9-14)13-6-19(35)25(38)20(36)7-13)44-30-28(41)27(40)26(39)23(45-30)11-42-24(37)4-2-12-1-3-16(32)18(34)5-12/h1-10,23,26-28,30,39-41H,11H2,(H6-,31,32,33,34,35,36,37,38)/p+1/t23-,26-,27+,28-,30-/m1/s1	C30H27O15	CPESTIBYQUOXSA-LHRGPQAGSA-O	627.52640	O[C@@H]1[C@@H](COC(=O)\\C=C\\c2ccc(O)c(O)c2)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O		chebi:71583		kegg	C16367;	;formula	C30H27O15
chebi:74228				3-oxomelissoyl-CoA(4-)		3-oxo-C30:0-CoA(4-)	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-oxomelissoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxotriacontanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] diphosphate}	3-ketotriacontanoyl-coenzyme A(4-)	3-oxotriacontanoyl-coenzyme A(4-)	InChI=1S/C51H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h37-38,40,44-46,50,62-63H,4-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-4/t40-,44-,45-,46+,50-/m1/s1	3-ketomelissoyl-CoA(4-)	ZNUFFDLELVUGGI-XFQHPCEUSA-J	3-ketomelissoyl-coenzyme A(4-)	3-oxotriacontanoyl-CoA(4-)	1212.26700	3-oxo-triacontanoyl-CoA	C51H88N7O18P3S		chebi:84948	chebi:57347		formula	C51H88N7O18P3S
chebi:67258				2,3-epoxygerianial		InChI=1S/C10H16O2/c1-8(2)5-4-6-10(3)9(7-11)12-10/h5,7,9H,4,6H2,1-3H3	CC(C)=CCCC1(C)OC1C=O	168.23280	C10H16O2	2,3-epoxy-gerianial	KXDDDNKGVUBFQS-UHFFFAOYSA-N	3-methyl-3-(4-methylpent-3-en-1-yl)oxirane-2-carbaldehyde		chebi:32955	chebi:17478		reaxys	1342443;	;formula	C10H16O2
chebi:546274		chebi:44475		(4-hydroxy-3-nitrophenyl)acetic acid		C8H7NO5	2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID	4-hydroxy-3-nitrophenylacetic acid	InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)	QBHBHOSRLDPIHG-UHFFFAOYSA-N	197.14490	NO2HPA	2-(4-hydroxy-3-nitrophenyl)acetic acid	OC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O	(4-hydroxy-3-nitrophenyl)acetic acid		chebi:25384		drugbank	DB08294;	;pdbechem	NPA;	;pmid	8702403	14687937	24383944	11997029	6787594	7765721;	;formula	C8H7NO5	197.14490;	;reaxys	2696044
chebi:127766				[(1S,2aS,8bS)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-pyridinyl)methanone		COC1=CC=CC=C1CN2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@H]2CO)C(=O)C5=CN=CC=C5	InChI=1S/C25H25N3O3/c1-31-23-11-5-2-7-18(23)14-27-21-15-28(25(30)17-8-6-12-26-13-17)20-10-4-3-9-19(20)24(21)22(27)16-29/h2-13,21-22,24,29H,14-16H2,1H3/t21-,22-,24+/m1/s1	415.485	C25H25N3O3	AVFJRCXGABTTSO-AKFKNWHVSA-N				lincs	LSM-39323;	;formula	C25H25N3O3
chebi:47985				enol ether		enol ether	C2OR4	enol ethers	40.02080	[*]\\C([*])=C(\\[*])O[*]		chebi:25698		formula	C2OR4
chebi:3329				Calotropin		InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23+,25+,26-,27-,28+,29+/m1/s1	C29H40O9	C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1	Calotropin	OWPWFVVPBYFKBG-NYVHBPEFSA-N	532.624		chebi:38092		cas	1986-70-5;	;kegg	C08855;	;knapsack	C00003609;	;formula	C29H40O9
chebi:46774				polyether		polyethers	polyether		chebi:25698		
chebi:71182				trans-3-hydroxycotinine		C10H12N2O2	3-Hydroxy-1-methyl-5-(3-pyridinyl)-2-pyrrolidinone	192.21450	(3R-trans)-3-hydroxy-1-methyl-5-(3-pyridinyl)-2-Pyrrolidinone	Hydroxycotinine	InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9+/m0/s1	XOKCJXZZNAUIQN-DTWKUNHWSA-N	(3R,5S)-3-hydroxy-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one	trans-3'-Hydroxycotinine	[H][C@]1(C[C@@H](O)C(=O)N1C)c1cccnc1		chebi:74223		hmdb	HMDB01390;	;formula	C10H12N2O2;	;cas	34834-67-8;	;reaxys	11561;	;pmid	19838828	22770225	22228205	21208832	22394455	14680362	21689995	23313774	2131824	22014744;	;metacyc	CPD-2750
chebi:73257				gibberellin A20 methyl ester		346.41740	InChI=1S/C20H26O5/c1-11-9-18-10-19(11,23)8-5-12(18)20-7-4-6-17(2,16(22)25-20)14(20)13(18)15(21)24-3/h12-14,23H,1,4-10H2,2-3H3/t12-,13-,14-,17-,18+,19+,20-/m1/s1	methyl GA20	methyl gibberellin A20	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(=O)OC)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O	MeGA20	SXJSUTBDMIRVGQ-HOWNIQBVSA-N	C20H26O5	methyl (1R,4aR,4bR,7S,9aS,10S,10aR)-7-hydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylate	methyl 7alpha-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate	gibberellin A20 methyl ester	GA20 methyl ester		chebi:26878	chebi:73268	chebi:25000	chebi:25248		pmid	17220201;	;reaxys	5356556;	;formula	C20H26O5;	;metacyc	CPD-12333
chebi:32717				D-tryptophanium		D-tryptophanium	(1R)-1-carboxy-2-(1H-indol-3-yl)ethanaminium	QIVBCDIJIAJPQS-SECBINFHSA-O	C11H13N2O2	205.23320	[NH3+][C@H](Cc1c[nH]c2ccccc12)C(O)=O	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1/t9-/m1/s1	D-tryptophan cation		chebi:32728		formula	C11H13N2O2
chebi:71852				phosphatidylethanolamine O-36:6 zwitterion		phosphatidylethanolamine(O-36:6)	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	PE O-36:6	C41H72NO7P	721.9866	PE(O-36:6)		chebi:68488		formula	C41H72NO7P
chebi:112277				2-[[4-amino-5-(4-bromophenyl)-3-methyl-6-pyrazolo[3,4-d]pyrimidinyl]thio]-N-(2-oxolanylmethyl)acetamide		CC1=NN=C2C1=C(N(C(=N2)SCC(=O)NCC3CCCO3)C4=CC=C(C=C4)Br)N	C19H21BrN6O2S	InChI=1S/C19H21BrN6O2S/c1-11-16-17(21)26(13-6-4-12(20)5-7-13)19(23-18(16)25-24-11)29-10-15(27)22-9-14-3-2-8-28-14/h4-7,14H,2-3,8-10,21H2,1H3,(H,22,27)	SRVMPDDAKJVLGU-UHFFFAOYSA-N	477.379				lincs	LSM-23689;	;formula	C19H21BrN6O2S
chebi:130924				N-[[(3S,9S,10R)-16-(benzenesulfonamido)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		InChI=1S/C32H44F3N3O7S/c1-22-19-38(23(2)21-39)31(41)27-18-25(36-46(42,43)26-11-6-5-7-12-26)13-14-28(27)45-24(3)10-8-9-17-44-29(22)20-37(4)30(40)15-16-32(33,34)35/h5-7,11-14,18,22-24,29,36,39H,8-10,15-17,19-21H2,1-4H3/t22-,23+,24+,29-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	671.770	C32H44F3N3O7S	QYHFPUZBYVVXLB-CAFXQFFASA-N		chebi:24995		lincs	LSM-42472;	;formula	C32H44F3N3O7S
chebi:86931				S b S AcO		CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC	HSDUVUCAPISCRA-UHFFFAOYSA-N	InChI=1S/C26H32O11/c1-14-9-19(30-5)26(20(10-14)31-6)37-23(13-34-15(2)27)24(35-16(3)28)18-11-21(32-7)25(36-17(4)29)22(12-18)33-8/h9-12,23-24H,13H2,1-8H3	C26H32O11	520.194461844		chebi:36054		formula	C26H32O11
chebi:114666				4-[2-[(1,2-dimethyl-3-indolyl)methylidene]hydrazinyl]benzoic acid		C18H17N3O2	CC1=C(C2=CC=CC=C2N1C)C=NNC3=CC=C(C=C3)C(=O)O	OBUSGVGUBNMRSQ-UHFFFAOYSA-N	307.347	InChI=1S/C18H17N3O2/c1-12-16(15-5-3-4-6-17(15)21(12)2)11-19-20-14-9-7-13(8-10-14)18(22)23/h3-11,20H,1-2H3,(H,22,23)				lincs	LSM-26128;	;formula	C18H17N3O2
chebi:98620				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(pyridine-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide		377.436	InChI=1S/C19H27N3O5/c1-21(2)18(24)9-15-3-4-16-17(27-15)12-26-11-14(23)10-22(16)19(25)13-5-7-20-8-6-13/h5-8,14-17,23H,3-4,9-12H2,1-2H3/t14-,15-,16+,17-/m0/s1	C19H27N3O5	CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2C(=O)C3=CC=NC=C3)O	JDHZCDHPHAWVKT-NXOAAHMSSA-N		chebi:26420	chebi:33859		lincs	LSM-9999;	;formula	C19H27N3O5
chebi:79167				(2E)-14-hydroxytetradec-2-enoic acid		BJBZLNPBZRNMAI-ZRDIBKRKSA-N	InChI=1S/C14H26O3/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(16)17/h10,12,15H,1-9,11,13H2,(H,16,17)/b12-10+	trans-14-hydroxytetradec-2-enoic acid	(2E)-14-hydroxytetradec-2-enoic acid	OCCCCCCCCCCC\\C=C\\C(O)=O	C14H26O3	242.35440		chebi:15904	chebi:79020	chebi:10615	chebi:131869	chebi:59202		reaxys	18655789;	;formula	C14H26O3
chebi:109671				4-hydroxy-3-methoxy-N-[[1-(phenylmethyl)-3-indolyl]methylideneamino]benzamide		KGHKSDNFYFJSDH-UHFFFAOYSA-N	C24H21N3O3	399.443	COC1=C(C=CC(=C1)C(=O)NN=CC2=CN(C3=CC=CC=C32)CC4=CC=CC=C4)O	InChI=1S/C24H21N3O3/c1-30-23-13-18(11-12-22(23)28)24(29)26-25-14-19-16-27(15-17-7-3-2-4-8-17)21-10-6-5-9-20(19)21/h2-14,16,28H,15H2,1H3,(H,26,29)		chebi:51683		lincs	LSM-21099;	;formula	C24H21N3O3
chebi:70804				imidazol-5-ylacetic acid		OC(=O)Cc1cnc[nH]1	2-(1H-imidazole-5-yl)acetic acid	InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)	PRJKNHOMHKJCEJ-UHFFFAOYSA-N	126.11330	1H-imidazol-5-ylacetic acid	C5H6N2O2		chebi:38307		hmdb	HMDB02024;	;pmid	22770225;	;formula	C5H6N2O2;	;reaxys	607317
chebi:86159				calcium nitrate tetrahydrate		236.14900	calcium nitrate--water (1/4)	O.O.O.O.[Ca++].[O-][N+]([O-])=O.[O-][N+]([O-])=O	Ca(NO3)2.4H2O	InChI=1S/Ca.2NO3.4H2O/c;2*2-1(3)4;;;;/h;;;4*1H2/q+2;2*-1;;;;	ICSSIKVYVJQJND-UHFFFAOYSA-N	Calcium dinitrate tetrahydrate	CaH8N2O10				wikipedia	Calcium_nitrate;	;cas	13477-34-4;	;reaxys	14270707;	;formula	CaH8N2O10;	;pmid	25891158
chebi:101995				2-[(1S,3R,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		412.437	COC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4	InChI=1S/C22H24N2O6/c1-28-20(26)11-15-10-17-16-9-14(24-22(27)23-13-5-3-2-4-6-13)7-8-18(16)30-21(17)19(12-25)29-15/h2-9,15,17,19,21,25H,10-12H2,1H3,(H2,23,24,27)/t15-,17+,19+,21-/m1/s1	BVQWYDMOVFWUGX-ZWVMGRIOSA-N	C22H24N2O6				lincs	LSM-13356;	;formula	C22H24N2O6
chebi:114058				N-[[(2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		XVANEVHAXZLZTM-SAHWJRBASA-N	C25H28FN3O4	InChI=1S/C25H28FN3O4/c1-16-13-29(17(2)15-30)25(32)22-11-20(6-5-19-7-9-21(26)10-8-19)12-27-24(22)33-23(16)14-28(4)18(3)31/h7-12,16-17,23,30H,13-15H2,1-4H3/t16-,17+,23-/m1/s1	453.507	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)F)O[C@@H]1CN(C)C(=O)C)[C@@H](C)CO				lincs	LSM-25490;	;formula	C25H28FN3O4
chebi:108028				2-[2-[(1-phenyl-4-pyrazolo[3,4-d]pyrimidinyl)amino]ethoxy]ethanol		C15H17N5O2	InChI=1S/C15H17N5O2/c21-7-9-22-8-6-16-14-13-10-19-20(15(13)18-11-17-14)12-4-2-1-3-5-12/h1-5,10-11,21H,6-9H2,(H,16,17,18)	C1=CC=C(C=C1)N2C3=C(C=N2)C(=NC=N3)NCCOCCO	299.328	XEQIIUKONKYJGJ-UHFFFAOYSA-N				lincs	LSM-19405;	;formula	C15H17N5O2
chebi:66471				Seselidiol		DSVMWGREWREVQQ-QINSGFPZSA-N	InChI=1S/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12-	260.37130	CCCCCCCC(O)\\C=C/C#CC#CC(O)C=C	C17H24O2	Heptadeca1,8(Z)-diene-4,6-diyne-3,10-diol		chebi:17135		cas	132075-01-5;	;pmid	2095375;	;formula	C17H24O2
chebi:74995				Man-1-2-Ins-1-P-Cer C 44:0(1-)		OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC(=O)C(O)[*])[C@H](O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O	C56H109NO18P	MIPC-C 44:0(1-)	mannose-inositol-P-ceramide C 44:0(1-)		chebi:74994		formula	C56H109NO18P
chebi:71079				N-heptadecanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	C40H79NO9	718.05660	1-O-beta-D-glucosyl-4-hydroxy-N-heptadecanoyl-15-methylhexadecasphinganine	XQTBPGLGUPFEGC-STYZFGKOSA-N	InChI=1S/C40H79NO9/c1-4-5-6-7-8-9-10-11-12-13-14-19-22-25-28-35(44)41-32(30-49-40-39(48)38(47)37(46)34(29-42)50-40)36(45)33(43)27-24-21-18-16-15-17-20-23-26-31(2)3/h31-34,36-40,42-43,45-48H,4-30H2,1-3H3,(H,41,44)/t32-,33+,34+,36-,37+,38-,39+,40+/m0/s1		chebi:70814		formula	C40H79NO9
chebi:63878				ethanolammonium nitrate		[NH3+]CCO.[O-][N+]([O-])=O	C2H8N2O4	LZJIBRSVPKKOSI-UHFFFAOYSA-O	EtAN	2-hydroxyethanaminium nitrate	124.09590	InChI=1S/C2H7NO.NO3/c3-1-2-4;2-1(3)4/h4H,1-3H2;/q;-1/p+1				pmid	2440148	19351167	22286274	21132208;	;formula	C2H8N2O4
chebi:124308				4-(dimethylamino)-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		InChI=1S/C36H48N4O5/c1-26-22-40(27(2)25-41)36(43)21-29-20-30(37-35(42)12-9-19-38(3)4)15-18-33(29)45-34(26)24-39(5)23-28-13-16-32(17-14-28)44-31-10-7-6-8-11-31/h6-8,10-11,13-18,20,26-27,34,41H,9,12,19,21-25H2,1-5H3,(H,37,42)/t26-,27-,34-/m0/s1	C36H48N4O5	616.791	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H](C)CO	PSLIAFXEJSBFAE-SBCJZHDBSA-N		chebi:35618		lincs	LSM-35750;	;formula	C36H48N4O5
chebi:131104				N-[[(3S,9R,10S)-16-(benzenesulfonamido)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		LBSWGOFICLFHSX-IZPIQJOWSA-N	C35H51N3O7S	InChI=1S/C35H51N3O7S/c1-25-22-38(26(2)24-39)35(41)31-21-29(36-46(42,43)30-16-9-6-10-17-30)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-37(4)34(40)28-14-7-5-8-15-28/h6,9-10,16-19,21,25-28,33,36,39H,5,7-8,11-15,20,22-24H2,1-4H3/t25-,26+,27-,33-/m0/s1	657.863	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4		chebi:24995		lincs	LSM-42652;	;formula	C35H51N3O7S
chebi:116567				3-[[5-[(3-nitrophenyl)methylidene]-2,4-dioxo-3-thiazolidinyl]methyl]benzoic acid		384.364	InChI=1S/C18H12N2O6S/c21-16-15(9-11-3-2-6-14(8-11)20(25)26)27-18(24)19(16)10-12-4-1-5-13(7-12)17(22)23/h1-9H,10H2,(H,22,23)	C1=CC(=CC(=C1)[N+](=O)[O-])C=C2C(=O)N(C(=O)S2)CC3=CC=CC(=C3)C(=O)O	CKVJBQJWIBGJNO-UHFFFAOYSA-N	C18H12N2O6S				lincs	LSM-28022;	;formula	C18H12N2O6S
chebi:129711				1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(4-oxanylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoro-1-propanone		C20H25F3N2O3	DJGMPCRJWDHKNS-AOIWGVFYSA-N	InChI=1S/C20H25F3N2O3/c21-20(22,23)9-18(27)25-11-16-19(14-3-1-2-4-15(14)25)17(12-26)24(16)10-13-5-7-28-8-6-13/h1-4,13,16-17,19,26H,5-12H2/t16-,17+,19+/m1/s1	C1COCCC1CN2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@@H]2CO)C(=O)CC(F)(F)F	398.420				lincs	LSM-41262;	;formula	C20H25F3N2O3
chebi:100421				N-[(2S,3R)-4-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		XFQUVXMASIHRAZ-YDIMBITNSA-N	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC)[C@@H](C)CO	506.614	C25H34N2O7S	InChI=1S/C25H34N2O7S/c1-17-6-9-21(10-7-17)35(30,31)27(19(3)15-28)13-18(2)24(32-5)14-26(4)25(29)20-8-11-22-23(12-20)34-16-33-22/h6-12,18-19,24,28H,13-16H2,1-5H3/t18-,19+,24-/m1/s1		chebi:35358		lincs	LSM-11796;	;formula	C25H34N2O7S
chebi:85637				(2S)-2-hydroxytetradecanoate		CCCCCCCCCCCC[C@H](O)C([O-])=O	(2S)-2-hydroxytetradecanoate	InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1/t13-/m0/s1	JYZJYKOZGGEXSX-ZDUSSCGKSA-M	(2S)-2-hydroxymyristate	243.36290	C14H27O3	(2S)-hydroxytetradecanoate	(S)-2-hydroxytetradecanoate	(S)-2-hydroxymyristate	(2S)-2-hydroxytetradecanoate(1-)		chebi:58123	chebi:84335		formula	C14H27O3
chebi:59694				(4aS,5R,9R,11S)-1,1,5,8,11-pentamethyl-8-vinyl-1,2,3,4,4a,5,6,7,8,9-decahydro-5,9-methanobenzocyclooctene		LVOPFKOBFNNZTP-HQCSLPMPSA-N	272.46810	C20H32	(4aS,5R,9R,11S)-8-ethenyl-1,1,5,8,11-pentamethyl-1,2,3,4,4a,5,6,7,8,9-decahydro-5,9-methanobenzocyclooctene	edaxadiene	[H][C@@]12CCCC(C)(C)C1=C[C@]1([H])[C@H](C)[C@@]2(C)CCC1(C)C=C	InChI=1S/C20H32/c1-7-19(5)11-12-20(6)14(2)16(19)13-17-15(20)9-8-10-18(17,3)4/h7,13-16H,1,8-12H2,2-6H3/t14-,15+,16+,19?,20+/m0/s1				beilstein	12141156;	;pmid	15568794;	;formula	C20H32
chebi:130608				[(1S,2aR,8bR)-1-(hydroxymethyl)-2-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone		InChI=1S/C19H26N2O2/c1-20-16-11-21(19(23)13-7-3-2-4-8-13)15-10-6-5-9-14(15)18(16)17(20)12-22/h5-6,9-10,13,16-18,22H,2-4,7-8,11-12H2,1H3/t16-,17+,18+/m0/s1	314.423	WONCUPNUAUXHCN-RCCFBDPRSA-N	C19H26N2O2	CN1[C@H]2CN(C3=CC=CC=C3[C@H]2[C@H]1CO)C(=O)C4CCCCC4				lincs	LSM-42157;	;formula	C19H26N2O2
chebi:63226				N-(8-carboxy-3-oxooctanoyl)-L-homoserine lactone		OC(=O)CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O	VCDYSQBTCXVLFR-JTQLQIEISA-N	C13H19NO6	InChI=1S/C13H19NO6/c15-9(4-2-1-3-5-12(17)18)8-11(16)14-10-6-7-20-13(10)19/h10H,1-8H2,(H,14,16)(H,17,18)/t10-/m0/s1	285.29310	7,9-dioxo-9-{[(3S)-2-oxotetrahydrofuran-3-yl]amino}nonanoic acid		chebi:55474	chebi:35735		pmid	17400249;	;formula	C13H19NO6
chebi:61954				alpha-maltoheptaose		alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp	InChI=1S/C42H72O36/c43-1-8-15(50)16(51)24(59)37(67-8)74-31-10(3-45)69-39(26(61)18(31)53)76-33-12(5-47)71-41(28(63)20(33)55)78-35-14(7-49)72-42(29(64)22(35)57)77-34-13(6-48)70-40(27(62)21(34)56)75-32-11(4-46)68-38(25(60)19(32)54)73-30-9(2-44)66-36(65)23(58)17(30)52/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-/m1/s1	C42H72O36	alpha-D-Glc-(1->4)-alpha-D-Glc-(1->4)-alpha-D-Glc-(1->4)-alpha-D-Glc-(1->4)-alpha-D-Glc-(1->4)-alpha-D-Glc-(1->4)-alpha-D-Glc	OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	1152.99950	BNABBHGYYMZMOA-AHIHXIOASA-N	alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucose	alpha-maltoheptaose	alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose				pmid	25766777;	;metacyc	CPD0-1133;	;formula	C42H72O36;	;reaxys	10518959
chebi:103070				2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		PXUWSZVSXCWDJI-XKAWVMRWSA-N	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=C(C=CC(=C4)F)F	InChI=1S/C23H26F2N2O4/c1-27(2)15-4-6-20-17(8-15)18-9-16(30-21(12-28)23(18)31-20)10-22(29)26-11-13-7-14(24)3-5-19(13)25/h3-8,16,18,21,23,28H,9-12H2,1-2H3,(H,26,29)/t16-,18-,21+,23+/m1/s1	C23H26F2N2O4	432.461				lincs	LSM-14415;	;formula	C23H26F2N2O4
chebi:18125		chebi:11541	chebi:39811	chebi:19516	chebi:1047	chebi:27048		trans-2-coumaric acid		164.15802	(E)-3-(2-hydroxyphenyl)-2-propenoic acid	C9H8O3	2-Coumarate	(E)-o-hydroxycinnamic acid	(2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID	(2E)-3-(2-hydroxyphenyl)-2-propenoic acid	2-Coumaric acid	PMOWTIHVNWZYFI-AATRIKPKSA-N	InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+	OC(=O)\\C=C\\c1ccccc1O	o-Coumaric acid	(2E)-3-(2-hydroxyphenyl)prop-2-enoic acid	2-Hydroxycinnamate	trans-o-hydroxycinnamic acid	o-hydroxy-trans-cinnamic acid	(E)-3-(2-hydroxy-phenyl)-acrylic acid	trans-2-Hydroxycinnamate	trans-2-Hydroxycinnamic acid	(E)-2-hydroxycinnamic acid		chebi:18176		wikipedia	O-Coumaric_acid;	;beilstein	1100900;	;pdbechem	2HC;	;kegg	C01772;	;hmdb	HMDB02641;	;formula	C9H8O3;	;gmelin	1319861;	;cas	614-60-8	583-17-5;	;drugbank	DB01650;	;reaxys	1100900;	;pmid	23293469
chebi:105252				N-[4-oxo-2-(2-pyridinyl)-1,2-dihydroquinazolin-3-yl]acetamide		CC(=O)NN1C(NC2=CC=CC=C2C1=O)C3=CC=CC=N3	InChI=1S/C15H14N4O2/c1-10(20)18-19-14(13-8-4-5-9-16-13)17-12-7-3-2-6-11(12)15(19)21/h2-9,14,17H,1H3,(H,18,20)	C15H14N4O2	282.298	RWBSJSBJUPUTQS-UHFFFAOYSA-N				lincs	LSM-16615;	;formula	C15H14N4O2
chebi:110615				1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C33H43N5O4/c1-22(2)35-33(40)36-27-14-15-30-28(17-27)32(39)37(5)20-31(41-6)23(3)18-38(24(4)21-42-30)19-25-10-12-26(13-11-25)29-9-7-8-16-34-29/h7-17,22-24,31H,18-21H2,1-6H3,(H2,35,36,40)/t23-,24-,31+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4	C33H43N5O4	573.727	DZGZFXRKNSZUSK-GQIGMWPISA-N		chebi:24995		lincs	LSM-22060;	;formula	C33H43N5O4
chebi:38054				1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8-triol		PBKYCCOBOHDCIT-UHFFFAOYSA-N	InChI=1S/C6H3N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h(H3,7,8,9,10,11,12,14,15,16)	C6H3N7O3	221.13340	1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8-triol	Oc1nc2nc(O)nc3nc(O)nc(n1)n23		chebi:38051		beilstein	542266;	;formula	C6H3N7O3
chebi:120559				N4-(4-methoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine		BIMFDXJOQBGSRY-UHFFFAOYSA-N	COC1=CC=C(C=C1)NC2=NC3(CCCCC3)N=C(N2)N	InChI=1S/C15H21N5O/c1-21-12-7-5-11(6-8-12)17-14-18-13(16)19-15(20-14)9-3-2-4-10-15/h5-8H,2-4,9-10H2,1H3,(H4,16,17,18,19,20)	287.361	C15H21N5O		chebi:51683		lincs	LSM-32002;	;formula	C15H21N5O
chebi:98045				N-[(2R,4aR,12aS)-5-methyl-2-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide		ADKYEMYUARXISC-OROMBRFGSA-N	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)OC)CC(=O)NCCCN5CCOCC5	InChI=1S/C31H40N4O7/c1-34-26-9-8-24(19-29(36)32-11-4-12-35-13-15-40-16-14-35)42-28(26)20-41-27-10-7-22(18-25(27)31(34)38)33-30(37)21-5-3-6-23(17-21)39-2/h3,5-7,10,17-18,24,26,28H,4,8-9,11-16,19-20H2,1-2H3,(H,32,36)(H,33,37)/t24-,26-,28-/m1/s1	C31H40N4O7	580.673		chebi:22702		lincs	LSM-9424;	;formula	C31H40N4O7
chebi:45366				6-\{[(4R,5R)-4-(hydroxymethyl)thymin-5-yl]methyl\}thymine		C12H16N4O5	296.27920	KBBKHMIEEMSXSM-JVXZTZIISA-N	InChI=1S/C12H16N4O5/c1-5-6(13-10(20)15-8(5)18)3-12(2)7(4-17)14-11(21)16-9(12)19/h7,17H,3-4H2,1-2H3,(H2,13,15,18,20)(H2,14,16,19,21)/t7-,12+/m0/s1	6-{[(4R,5R)-4-(hydroxymethyl)-5-methyl-2,6-dioxohexahydropyrimidin-5-yl]methyl}-5-methylpyrimidine-2,4(1H,3H)-dione	6-{[4-(HYDROXYMETHYL)-5-METHYL-2,6-DIOXOHEXAHYDROPYRIMIDIN-5-YL]METHYL}-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE	Cc1c(C[C@]2(C)[C@H](CO)NC(=O)NC2=O)[nH]c(=O)[nH]c1=O		chebi:15734		pdbechem	RCA;	;formula	C12H16N4O5
chebi:106219				N-[[(4R,5S)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide		C25H32N4O5S	InChI=1S/C25H32N4O5S/c1-17-14-29(18(2)16-30)35(32,33)24-9-8-20(19-6-4-5-7-19)12-22(24)34-23(17)15-28(3)25(31)21-13-26-10-11-27-21/h6,8-13,17-18,23,30H,4-5,7,14-16H2,1-3H3/t17-,18+,23-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO	500.612	KDJJTCSMQRMMRL-IEGUWTFLSA-N		chebi:37622		lincs	LSM-17580;	;formula	C25H32N4O5S
chebi:64593				lysophosphatidylcholine O-16:0		LysoPC(16:0e/0:0)	C24H52NO6P	lysophosphatidylcholine(O-16:0)	481.35	GPCho(O-16:0)	[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC	lysoPC(O-16:0)	LPC O-16:0	hexadecyl-sn-glycero-3-phosphocholine		chebi:64590		pmid	19347970;	;formula	C24H52NO6P
chebi:9976				Vicine		InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1	Nc1nc(N)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]1	KGNGTSCIQCLKEH-SYCVNHKBSA-N	C10H16N4O7	304.257	Vicine				cas	152-93-2;	;kegg	C08437;	;knapsack	C00001515;	;formula	C10H16N4O7
chebi:127459				LSM-39017		HLSMAPUQSFTYPM-OPNNQBFTSA-N	415.484	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)11-10-16-8-9-18(28-4)19(30-16)13-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16-,18-,19+/m1/s1	C[C@@H]1C(=O)N(CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	C22H29N3O5		chebi:24995		lincs	LSM-39017;	;formula	C22H29N3O5
chebi:132148				alpha-galactosylceramide		alpha-D-galactosyl-N-acylsphingosine	279.244	alpha-galactocerebrosides	C10H17NO8R2	alpha-galactosylceramides	[C@H]([C@@H](*)O)(NC(=O)*)CO[C@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO	alpha-D-galactosyl-N-acylsphingosines	alpha-galactocerebroside		chebi:36498		pmid	27242221;	;formula	C10H17NO8R2
chebi:74326				Ile-Tyr		L-Ile-L-Tyr	MUFXDFWAJSPHIQ-XDTLVQLUSA-N	C15H22N2O4	isoleucyltyrosine	CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	IY	294.34620	InChI=1S/C15H22N2O4/c1-3-9(2)13(16)14(19)17-12(15(20)21)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,3,8,16H2,1-2H3,(H,17,19)(H,20,21)/t9-,12-,13-/m0/s1	L-isoleucyl-L-tyrosine	Isoleucyl-Tyrosine		chebi:46761		hmdb	HMDB28919;	;reaxys	3215972;	;formula	C15H22N2O4
chebi:108348				LSM-19724		InChI=1S/C19H13N3O3S/c23-26(24)17-6-2-4-14-3-1-5-16(18(14)17)22(26)11-13-7-9-15(10-8-13)19-21-20-12-25-19/h1-10,12H,11H2	363.392	C1=CC2=C3C(=C1)N(S(=O)(=O)C3=CC=C2)CC4=CC=C(C=C4)C5=NN=CO5	C19H13N3O3S	ILHXOVKTOROISJ-UHFFFAOYSA-N				lincs	LSM-19724;	;formula	C19H13N3O3S
chebi:46979				N-acetylsphingosine		InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20+/m0/s1	N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]acetamide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(C)=O	N-(acetyl)-sphing-4-enine	341.52860	C2-ceramide	BLTCBVOJNNKFKC-QUDYQQOWSA-N	C20H39NO3		chebi:52639		cas	3102-57-6;	;beilstein	1728870;	;formula	C20H39NO3
chebi:66260				trachyspic acid		C20H28O9	LQLCHKHILFZNKF-UHFFFAOYSA-N	CCCCCCCCCC1=COC2(CC(C(O)=O)C(CC(O)=O)(O2)C(O)=O)C1=O	InChI=1S/C20H28O9/c1-2-3-4-5-6-7-8-9-13-12-28-20(16(13)23)10-14(17(24)25)19(29-20,18(26)27)11-15(21)22/h12,14H,2-11H2,1H3,(H,21,22)(H,24,25)(H,26,27)	412.43090	2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid		chebi:27093		wikipedia	Trachyspic_acid;	;cas	149718-37-6;	;pmid	12633090	21879704	7797435	15917891	17700851;	;formula	C20H28O9;	;reaxys	7318108
chebi:113188				3-butyl-5-(1-methyl-2-pyridinylidene)-2-sulfanylidene-4-thiazolidinone		InChI=1S/C13H16N2OS2/c1-3-4-9-15-12(16)11(18-13(15)17)10-7-5-6-8-14(10)2/h5-8H,3-4,9H2,1-2H3	C13H16N2OS2	OOMBSJIHVPLNSK-UHFFFAOYSA-N	280.412	CCCCN1C(=O)C(=C2C=CC=CN2C)SC1=S				lincs	LSM-24599;	;formula	C13H16N2OS2
chebi:48234				calcium diperoxide		O2CaO2	[Ca(O2)2]	O1O[Ca]11OO1	diperoxidocalcium	CaO4	InChI=1S/Ca.2O2/c;2*1-2/q+4;2*-2	NMBIPFKZIWZYQX-UHFFFAOYSA-N	104.07560	calcium superoxide				cas	12133-35-6;	;formula	CaO4
chebi:126688				[(1S,2aS,8bS)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(4-oxanyl)methanone		InChI=1S/C24H27ClN2O3/c25-18-7-5-16(6-8-18)13-26-21-14-27(24(29)17-9-11-30-12-10-17)20-4-2-1-3-19(20)23(21)22(26)15-28/h1-8,17,21-23,28H,9-15H2/t21-,22-,23+/m1/s1	426.937	C1COCCC1C(=O)N2C[C@@H]3[C@@H]([C@H](N3CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C52	C24H27ClN2O3	KGAZZJOVSJKWCZ-ZLNRFVROSA-N				lincs	LSM-38251;	;formula	C24H27ClN2O3
chebi:41213				bacteriopheophytin a		InChI=1S/C55H76N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h25,27-32,34-35,39-40,51,57,59H,13-24,26H2,1-12H3/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t31-,32-,34-,35+,39-,40+,51-/m1/s1	bacteriopheophytin a	C55H76N4O6	methyl (3S,4S,13R,14R,21R)-9-acetyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-13,14-dihydrophorbine-21-carboxylate	CC[C@@H]1[C@@H](C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C(C)=O	889.21510	KWOZSBGNAHVCKG-SZQBJALDSA-N	Bacteriopheophytin		chebi:25248		beilstein	77984;	;cas	17453-58-6;	;gmelin	1482484;	;formula	C55H76N4O6
chebi:101222				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-methoxybenzenesulfonamide		COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)N5CCCCC5	InChI=1S/C26H32N2O7S/c1-33-18-6-5-7-20(13-18)36(31,32)27-17-8-9-23-21(12-17)22-14-19(34-24(16-29)26(22)35-23)15-25(30)28-10-3-2-4-11-28/h5-9,12-13,19,22,24,26-27,29H,2-4,10-11,14-16H2,1H3/t19-,22+,24-,26-/m1/s1	RXCSFWYPJHKPEM-OLTCJGHMSA-N	516.609	C26H32N2O7S		chebi:35358		lincs	LSM-12591;	;formula	C26H32N2O7S
chebi:127021				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		597.669	XJOPVLQFFGEWNL-JWUQWVJQSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	C33H38F3N3O4	InChI=1S/C33H38F3N3O4/c1-22-18-39(23(2)21-40)32(42)17-26-16-28(37-31(41)15-24-7-5-4-6-8-24)13-14-29(26)43-30(22)20-38(3)19-25-9-11-27(12-10-25)33(34,35)36/h4-14,16,22-23,30,40H,15,17-21H2,1-3H3,(H,37,41)/t22-,23-,30+/m1/s1				lincs	LSM-38584;	;formula	C33H38F3N3O4
chebi:72942				cardiolipin 88:23(2-)		CL 88:23	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	1642.1027	C97H142O17P2		chebi:62237		pmid	18703489;	;formula	C97H142O17P2
chebi:122736				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C	C19H29N3O4	RENPXZBPSBTSHX-VEVIJQCQSA-N	363.452	InChI=1S/C19H29N3O4/c1-12-9-20-13(2)11-26-17-7-6-15(21-14(3)23)8-16(17)19(24)22(4)10-18(12)25-5/h6-8,12-13,18,20H,9-11H2,1-5H3,(H,21,23)/t12-,13+,18+/m0/s1		chebi:24995		lincs	LSM-34179;	;formula	C19H29N3O4
chebi:78178				(2E,9Z)-hexadecadienoyl-CoA		C37H62N7O17P3S	CCCCCC\\C=C/CCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(2E,9Z)-hexadecadienoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,9Z)-hexadeca-2,9-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	BEQWCBBSKHMRCA-HENMZMGOSA-N	InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,16-17,24-26,30-32,36,47-48H,4-8,11-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b10-9-,17-16+/t26-,30-,31-,32+,36-/m1/s1	1001.91100		chebi:33184	chebi:50998	chebi:85348		formula	C37H62N7O17P3S
chebi:88775				CE(20:2(6Z,9Z))		O([C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O	(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (11Z,14Z)-icosa-11,14-dienoate	InChI=1S/C47H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,28,37-38,40-44H,7-10,13,16-27,29-36H2,1-6H3/b12-11-,15-14-/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1	Cholest-5-en-3-ol(3b)-11,14-eicosadienoate	677.139	20:2 Cholesterol ester	Cholesteryl eicosadienoic acid	Cholest-5-en-3-ol(3b)-11,14-eicosadienoic acid	Cholesteryl eicosadienoate	REFJKOQDWJELKE-NJJZEKHRSA-N	C47H80O2		chebi:17002		cas	77715-45-8;	;hmdb	HMDB06734;	;pmid	9162758	21359215;	;formula	C47H80O2;	;metacyc	Cholesterol-esters
chebi:124692				1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-10-[(4-methylphenyl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		580.697	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO	C30H36N4O6S	IAQUYCHTUWTPPM-XXAUWVGASA-N	InChI=1S/C30H36N4O6S/c1-20-13-15-24(16-14-20)41(38,39)32-26-12-8-11-25-28(26)40-27(21(2)17-34(29(25)36)22(3)19-35)18-33(4)30(37)31-23-9-6-5-7-10-23/h5-16,21-22,27,32,35H,17-19H2,1-4H3,(H,31,37)/t21-,22+,27-/m0/s1		chebi:35358		lincs	LSM-36134;	;formula	C30H36N4O6S
chebi:98474				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenylpiperazin-1-yl)ethanone		InChI=1S/C28H37N3O7S/c1-36-23-8-5-9-25(16-23)39(34,35)31-18-22(32)19-37-20-27-26(31)11-10-24(38-27)17-28(33)30-14-12-29(13-15-30)21-6-3-2-4-7-21/h2-9,16,22,24,26-27,32H,10-15,17-20H2,1H3/t22-,24+,26+,27-/m1/s1	C28H37N3O7S	559.676	COC1=CC(=CC=C1)S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)N4CCN(CC4)C5=CC=CC=C5)O	JIBJCGLYXNSLDN-PPKJMBTNSA-N				lincs	LSM-9853;	;formula	C28H37N3O7S
chebi:17073		chebi:4043	chebi:20885	chebi:12419		Cypridina luciferin		[H][C@](C)(CC)c1nc2c(CCCNC(N)=N)[nH]c(cn2c1=O)-c1c[nH]c2ccccc12	C22H27N7O	405.49636	InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/t13-/m0/s1	cypridinluciferin	1-(3-{2-[(2S)-butan-2-yl]-6-(1H-indol-3-yl)-3-oxo-3,7-dihydroimidazo[1,2-a]pyrazin-8-yl}propyl)guanidine	ZWPWSXGBDMGKKS-ZDUSSCGKSA-N	[3-[3,7-dihydro-6-(1H-indol-3-yl)-2-[(S)-1-methyl-6-propyl]-3-oxoimidazo[1,2-a]pyrazin-8-yl]propyl]guanidine	Cypridina luciferin				cas	7273-34-9;	;kegg	C02825;	;formula	C22H27N7O
chebi:125335				1-(4-methoxyphenyl)-N,N-dipropyl-4-pyrazolo[3,4-d]pyrimidinamine		InChI=1S/C18H23N5O/c1-4-10-22(11-5-2)17-16-12-21-23(18(16)20-13-19-17)14-6-8-15(24-3)9-7-14/h6-9,12-13H,4-5,10-11H2,1-3H3	C18H23N5O	325.409	HIHZFTNEEQAKJI-UHFFFAOYSA-N	CCCN(CCC)C1=NC=NC2=C1C=NN2C3=CC=C(C=C3)OC				lincs	LSM-36807;	;formula	C18H23N5O
chebi:96998				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C24H37N5O3/c1-18-7-5-8-21(11-18)14-27(4)15-23-19(2)13-28(20(3)16-30)24(31)9-6-10-29-22(17-32-23)12-25-26-29/h5,7-8,11-12,19-20,23,30H,6,9-10,13-17H2,1-4H3/t19-,20-,23-/m0/s1	JFBDPIUUNLHCPK-JTAQYXEDSA-N	C24H37N5O3	443.583	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC(=C3)C)[C@@H](C)CO		chebi:24995		lincs	LSM-8377;	;formula	C24H37N5O3
chebi:127405				N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-2-azetidinyl]methyl]-2-pyridinecarboxamide		388.463	SYVBQOCIBBMOLP-BHIFYINESA-N	C23H24N4O2	InChI=1S/C23H24N4O2/c28-16-21-22(18-8-2-1-3-9-18)20(27(21)15-17-7-6-11-24-13-17)14-26-23(29)19-10-4-5-12-25-19/h1-13,20-22,28H,14-16H2,(H,26,29)/t20-,21+,22-/m1/s1	C1=CC=C(C=C1)[C@@H]2[C@H](N([C@H]2CO)CC3=CN=CC=C3)CNC(=O)C4=CC=CC=N4				lincs	LSM-38963;	;formula	C23H24N4O2
chebi:94578				2-cyano-3-[5-(2,5-dichlorophenyl)-2-furanyl]-N-(5-quinolinyl)-2-propenamide		SVENPFFEMUOOGK-UHFFFAOYSA-N	InChI=1S/C23H13Cl2N3O2/c24-15-6-8-19(25)18(12-15)22-9-7-16(30-22)11-14(13-26)23(29)28-21-5-1-4-20-17(21)3-2-10-27-20/h1-12H,(H,28,29)	434.275	C23H13Cl2N3O2	C1=CC2=C(C=CC=N2)C(=C1)NC(=O)C(=CC3=CC=C(O3)C4=C(C=CC(=C4)Cl)Cl)C#N				lincs	LSM-5463;	;formula	C23H13Cl2N3O2
chebi:108052				6-(butan-2-ylthio)-1-(3,4-dimethylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one		InChI=1S/C17H20N4OS/c1-5-12(4)23-17-19-15-14(16(22)20-17)9-18-21(15)13-7-6-10(2)11(3)8-13/h6-9,12,18H,5H2,1-4H3	C17H20N4OS	CCC(C)SC1=NC(=O)C2=CNN(C2=N1)C3=CC(=C(C=C3)C)C	VMYMQMWXPICLPR-UHFFFAOYSA-N	328.434				lincs	LSM-19429;	;formula	C17H20N4OS
chebi:128019				(1S)-N1'-cyclopentyl-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1',2-dicarboxamide		563.664	C31H38FN5O4	KWGXIONTUQXQSV-AREMUKBSSA-N	InChI=1S/C31H38FN5O4/c1-35-25-17-23(41-2)11-12-24(25)27-28(35)26(18-38)37(30(40)34-22-9-7-20(32)8-10-22)19-31(27)13-15-36(16-14-31)29(39)33-21-5-3-4-6-21/h7-12,17,21,26,38H,3-6,13-16,18-19H2,1-2H3,(H,33,39)(H,34,40)/t26-/m1/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)C(=O)NC5CCCC5)C(=O)NC6=CC=C(C=C6)F)CO				lincs	LSM-39575;	;formula	C31H38FN5O4
chebi:82065				Carbamorph		InChI=1S/C8H16N2OS2/c1-9(2)8(12)13-7-10-3-5-11-6-4-10/h3-7H2,1-2H3	C8H16N2OS2	220.35500	CN(C)C(=S)SCN1CCOCC1	MPKTWNYCNKUVKZ-UHFFFAOYSA-N				cas	31848-11-0;	;pesticides	carbamorph;	;kegg	C18923;	;formula	C8H16N2OS2
chebi:121930				3-(2,3-dihydroindol-1-ylsulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide		WMYGLONHTYVWGM-UHFFFAOYSA-N	C24H21N3O3S2	InChI=1S/C24H21N3O3S2/c1-15-12-16(2)22-21(13-15)31-24(25-22)26-23(28)18-7-5-8-19(14-18)32(29,30)27-11-10-17-6-3-4-9-20(17)27/h3-9,12-14H,10-11H2,1-2H3,(H,25,26,28)	463.575	CC1=CC(=C2C(=C1)SC(=N2)NC(=O)C3=CC(=CC=C3)S(=O)(=O)N4CCC5=CC=CC=C54)C		chebi:35358		lincs	LSM-33373;	;formula	C24H21N3O3S2
chebi:35966				(2-trans,6-cis)-farnesol		2-trans,6-cis-farnesol	(E,Z)-farnesol	(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol	C15H26O	222.36630	(E,Z)-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol	(2-trans,6-cis)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol	CC(C)=CCC\\C(C)=C/CC\\C(C)=C\\CO	InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11+	CRDAMVZIKSXKFV-GNESMGCMSA-N	(2E,6Z)-farnesol		chebi:28600		cas	3879-60-5;	;beilstein	1723037;	;formula	C15H26O
chebi:118225				2-[(2R,3S,6R)-3-[[anilino(oxo)methyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridinylmethyl)acetamide		396.440	C1=CC=C(C=C1)NC(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC=CC=N3	InChI=1S/C21H24N4O4/c26-14-19-18(25-21(28)24-15-6-2-1-3-7-15)10-9-17(29-19)12-20(27)23-13-16-8-4-5-11-22-16/h1-11,17-19,26H,12-14H2,(H,23,27)(H2,24,25,28)/t17-,18-,19-/m0/s1	C21H24N4O4	UTHIGKUIGCKQQD-FHWLQOOXSA-N				lincs	LSM-29674;	;formula	C21H24N4O4
chebi:72299				lomitapide mesylate		CS(O)(=O)=O.FC(F)(F)CNC(=O)C1(CCCCN2CCC(CC2)NC(=O)c2ccccc2-c2ccc(cc2)C(F)(F)F)c2ccccc2-c2ccccc12	BMS-201038-04	1-(4-{9-[(2,2,2-trifluoroethyl)carbamoyl]-9H-fluoren-9-yl}butyl)-4-({[4'-(trifluoromethyl)biphenyl-2-yl]carbonyl}amino)piperidinium methanesulfonate	lomitapide monomesylate	N-(2,2,2-trifluoroethyl)-9-{4-[4-({[4'-(trifluoromethyl)biphenyl-2-yl]carbonyl}amino)piperidin-1-yl]butyl}-9H-fluorene-9-carboxamide methanesulfonate	789.82600	QKVKOFVWUHNEBX-UHFFFAOYSA-N	C40H41F6N3O5S	lomitapide methanesulfonate	Juxtapid	BMS-201038	InChI=1S/C39H37F6N3O2.CH4O3S/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45;1-5(2,3)4/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49);1H3,(H,2,3,4)	AEGR-733				kegg	D09638;	;formula	C40H41F6N3O5S;	;cas	202914-84-9;	;patent	WO2005087234	WO2007047722;	;pmid	17215532	12445582	21401695;	;reaxys	14506420
chebi:72935				cardiolipin 82:16(2-)		OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	1572.0544	C91H144O17P2	CL 82:16		chebi:62237		pmid	18454555	18373617	18703489;	;formula	C91H144O17P2
chebi:111965				N-[(4R,7R,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		481.607	VDBLZQGQIDKANX-ZOCZFRKYSA-N	InChI=1S/C23H35N3O6S/c1-15-12-26(22(27)10-17-6-7-17)16(2)14-32-20-9-8-18(24-33(5,29)30)11-19(20)23(28)25(3)13-21(15)31-4/h8-9,11,15-17,21,24H,6-7,10,12-14H2,1-5H3/t15-,16-,21+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3	C23H35N3O6S		chebi:24995		lincs	LSM-23378;	;formula	C23H35N3O6S
chebi:43332				1-deoxy-1-\{[2,6-dihydroxy-5-(5-phosphonopentyl)pyrimidin-4-yl]amino\}-D-ribitol		C14H26N3O9P	411.34482	BMATWAHJJFXMFA-AXFHLTTASA-N	InChI=1S/C14H26N3O9P/c18-7-10(20)11(21)9(19)6-15-12-8(13(22)17-14(23)16-12)4-2-1-3-5-27(24,25)26/h9-11,18-21H,1-7H2,(H2,24,25,26)(H3,15,16,17,22,23)/t9-,10+,11-/m0/s1	5-(6-D-RIBITYLAMINO-2,4-DIHYDROXYPYRIMIDIN-5-YL)-1-PENTYL-PHOSPHONIC ACID	1-deoxy-1-{[2,6-dihydroxy-5-(5-phosphonopentyl)pyrimidin-4-yl]amino}-D-ribitol	[H]Oc1nc(O[H])c(c(n1)N([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])P(=O)(O[H])O[H]				pdbechem	INJ;	;formula	C14H26N3O9P
chebi:48256				1beta,3alpha,4alpha-p-menthane-3,8-diol		(1S,2R,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol	C10H20O2	InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9+/m1/s1	(1S,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol	C[C@@H]1CC[C@H]([C@@H](O)C1)C(C)(C)O	LMXFTMYMHGYJEI-HLTSFMKQSA-N	172.26460		chebi:48253		beilstein	3194673	5240318;	;formula	C10H20O2
chebi:37077				ribonucleoside 5'-tetraphosphate		ribonucleoside 5'-tetraphosphates		chebi:37015		formula	
chebi:123412				1-[[(4-ethyl-5-methyl-3-thiophenyl)-oxomethyl]amino]-3-(2-phenylethyl)thiourea		C17H21N3OS2	347.501	InChI=1S/C17H21N3OS2/c1-3-14-12(2)23-11-15(14)16(21)19-20-17(22)18-10-9-13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3,(H,19,21)(H2,18,20,22)	SXBJYYWZXKGNLH-UHFFFAOYSA-N	CCC1=C(SC=C1C(=O)NNC(=S)NCCC2=CC=CC=C2)C				lincs	LSM-34854;	;formula	C17H21N3OS2
chebi:128588				(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-8-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C28H39N3O4/c1-19-7-5-6-8-24(19)23-13-25-27(29-14-23)35-26(17-30(4)16-22-9-11-34-12-10-22)20(2)15-31(28(25)33)21(3)18-32/h5-8,13-14,20-22,26,32H,9-12,15-18H2,1-4H3/t20-,21+,26+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)CC4CCOCC4)[C@H](C)CO	FYFMBGLCGCZKSP-LZCXECNNSA-N	C28H39N3O4	481.628				lincs	LSM-40142;	;formula	C28H39N3O4
chebi:95751				(2S)-4-[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-3-butyn-2-ol		562.722	C32H38N2O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@H](C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	InChI=1S/C32H38N2O5S/c1-23-19-34(24(2)22-35)40(37,38)32-17-14-26(11-10-25(3)36)18-30(32)39-31(23)21-33(4)20-27-12-15-29(16-13-27)28-8-6-5-7-9-28/h5-9,12-18,23-25,31,35-36H,19-22H2,1-4H3/t23-,24+,25-,31+/m0/s1	AXBJPSYRCLUHNL-TXHDDHBJSA-N				lincs	LSM-7130;	;formula	C32H38N2O5S
chebi:23216				choline sulfates				chebi:25704	chebi:26819		formula	
chebi:132262				(1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylic acid		InChI=1S/C14H12N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-5,8,12,15H,6H2,(H,17,18)(H,19,20)/t8-,12+/m1/s1	272.257	C14H12N2O4	C1=CC=C(C2=C1N[C@]3([C@@H](C=CCC3=N2)C(=O)O)[H])C(=O)O	CUYPWOPOBAHCCE-PELKAZGASA-N	(1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylic acid		chebi:36164		metacyc	CPD-19103;	;formula	C14H12N2O4;	;pmid	23897464
chebi:48205				aldehydo-fucose		rel-(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanal	aldehydo-fucose	C6H12O5		chebi:33984		beilstein	9918030;	;formula	C6H12O5
chebi:115173				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		PEHKQIRDOAVSKY-WOVHNISZSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3)C	InChI=1S/C28H39N3O4/c1-6-10-27(32)29-23-13-14-25-24(15-23)28(33)30(4)18-26(34-5)20(2)16-31(21(3)19-35-25)17-22-11-8-7-9-12-22/h7-9,11-15,20-21,26H,6,10,16-19H2,1-5H3,(H,29,32)/t20-,21-,26-/m0/s1	C28H39N3O4	481.628		chebi:24995		lincs	LSM-26633;	;formula	C28H39N3O4
chebi:111894				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		ICXHXZJPFKZHMO-SPYBWZPUSA-N	InChI=1S/C21H32F3N3O5S/c1-14-11-27(9-8-21(22,23)24)15(2)13-32-18-10-16(25-33(5,29)30)6-7-17(18)20(28)26(3)12-19(14)31-4/h6-7,10,14-15,19,25H,8-9,11-13H2,1-5H3/t14-,15-,19-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	C21H32F3N3O5S	495.558		chebi:24995		lincs	LSM-23307;	;formula	C21H32F3N3O5S
chebi:64918				C20 phytosphingosine 1-phosphate		425.54020	PNIYMXIOPMSWEU-ZCNNSNEGSA-N	C20H44NO6P	InChI=1S/C20H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)20(23)18(21)17-27-28(24,25)26/h18-20,22-23H,2-17,21H2,1H3,(H2,24,25,26)/t18-,19+,20-/m0/s1	CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP(O)(O)=O	(2S,3S,4R)-2-amino-3,4-dihydroxyicosyl dihydrogen phosphate		chebi:77068		formula	C20H44NO6P
chebi:122746				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C26H35N5O4/c1-17-12-31(13-19-10-27-16-28-11-19)18(2)15-35-23-8-7-21(29-25(32)20-5-6-20)9-22(23)26(33)30(3)14-24(17)34-4/h7-11,16-18,20,24H,5-6,12-15H2,1-4H3,(H,29,32)/t17-,18-,24+/m1/s1	SADWOVYOXJOVIV-GGUMNFRJSA-N	C26H35N5O4	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CN=C4	481.588		chebi:24995		lincs	LSM-34189;	;formula	C26H35N5O4
chebi:65307				corticotropin-releasing hormone (ovine)		Ovine CRF 41	InChI=1S/C206H341N59O62S/c1-31-106(23)161(200(323)226-108(25)164(215)287)261-194(317)143(88-158(285)286)254-185(308)133(78-100(11)12)247-183(306)131(76-98(7)8)245-173(296)118(47-37-39-68-208)232-171(294)119(48-40-69-222-205(216)217)234-190(313)140(85-152(214)274)252-195(318)144(92-267)257-189(312)138(83-114-89-220-94-224-114)242-166(289)110(27)228-170(293)121(52-59-148(210)270)235-174(297)122(53-60-149(211)271)230-165(288)109(26)229-180(303)129(74-96(3)4)244-177(300)124(55-62-151(213)273)237-191(314)141(86-156(281)282)243-167(290)111(28)227-169(292)117(46-36-38-67-207)240-202(325)163(112(29)269)263-179(302)127(66-73-328-30)239-175(298)125(56-63-153(275)276)238-182(305)135(80-102(15)16)255-198(321)159(104(19)20)259-178(301)126(57-64-154(277)278)236-172(295)120(49-41-70-223-206(218)219)233-181(304)130(75-97(5)6)246-184(307)132(77-99(9)10)248-188(311)139(84-115-90-221-95-225-115)251-187(310)137(82-113-44-34-33-35-45-113)256-199(322)160(105(21)22)260-193(316)136(81-103(17)18)249-192(315)142(87-157(283)284)253-186(309)134(79-101(13)14)250-196(319)145(93-268)258-201(324)162(107(24)32-2)262-197(320)146-50-42-71-264(146)204(327)147-51-43-72-265(147)203(326)128(58-65-155(279)280)241-176(299)123(54-61-150(212)272)231-168(291)116(209)91-266/h33-35,44-45,89-90,94-112,116-147,159-163,266-269H,31-32,36-43,46-88,91-93,207-209H2,1-30H3,(H2,210,270)(H2,211,271)(H2,212,272)(H2,213,273)(H2,214,274)(H2,215,287)(H,220,224)(H,221,225)(H,226,323)(H,227,292)(H,228,293)(H,229,303)(H,230,288)(H,231,291)(H,232,294)(H,233,304)(H,234,313)(H,235,297)(H,236,295)(H,237,314)(H,238,305)(H,239,298)(H,240,325)(H,241,299)(H,242,289)(H,243,290)(H,244,300)(H,245,296)(H,246,307)(H,247,306)(H,248,311)(H,249,315)(H,250,319)(H,251,310)(H,252,318)(H,253,309)(H,254,308)(H,255,321)(H,256,322)(H,257,312)(H,258,324)(H,259,301)(H,260,316)(H,261,317)(H,262,320)(H,263,302)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H4,216,217,222)(H4,218,219,223)/t106-,107-,108-,109-,110-,111-,112+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,159-,160-,161-,162-,163-/m0/s1	Sheep corticotropin-releasing factor (1-41)	L-seryl-L-glutaminyl-L-alpha-glutamyl-L-prolyl-L-prolyl-L-isoleucyl-L-seryl-L-leucyl-L-alpha-aspartyl-L-leucyl-L-valyl-L-phenylalanyl-L-histidyl-L-leucyl-L-leucyl-L-arginyl-L-alpha-glutamyl-L-valyl-L-leucyl-L-alpha-glutamyl-L-methionyl-L-threonyl-L-lysyl-L-alanyl-L-alpha-aspartyl-L-glutaminyl-L-leucyl-L-alanyl-L-glutaminyl-L-glutaminyl-L-alanyl-L-histidyl-L-seryl-L-asparaginyl-L-arginyl-L-lysyl-L-leucyl-L-leucyl-L-alpha-aspartyl-L-isoleucyl-L-alaninamide	Corticotropin-releasing factor (sheep hypothalamus)	SQEPPISLDLTFHLLREVLEMTKADQLAQQAHSNRKLLDIA-NH2	QMZRMXQCHRPRQD-SAWSQHHPSA-N	Ovine corticotropin-releasing factor	sheep corticotropin-releasing hormone	C206H341N59O62S	Corticotropin-releasing factor (sheep)	Ovine CRH	CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O	Ovine ACTH releasing factor	Ser-Gln-Glu-Pro-Pro-Ile-Ser-Leu-Asp-Leu-Val-Phe-His-Leu-Leu-Arg-Glu-Val-Leu-Glu-Met-Thr-Lys-Ala-Asp-Gln-Leu-Ala-Gln-Gln-Ala-His-Ser-Asn-Arg-Lys-Leu-Leu-Asp-Ile-Ala-NH2	4668.33500		chebi:65311		wikipedia	Corticotropin-releasing_hormone;	;cas	79804-71-0;	;pmid	18728165	8045962	17572122	8288718	8768876	6267699	19625690	3022629	10910802	2838538	11380490	3494446	21508126	1846869	2543267	19470618;	;formula	C206H341N59O62S
chebi:80276				Defensin alpha-1				chebi:82761		kegg	C16054
chebi:57996				nororientalinium(1+)		nororientalinium cation	316.37160	nororientalinium	7-hydroxy-1-(4-hydroxy-3-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolinium	WQTCGADWPORGNB-UHFFFAOYSA-O	C18H22NO4	COc1cc(CC2[NH2+]CCc3cc(OC)c(O)cc23)ccc1O	InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1				formula	C18H22NO4
chebi:125450				6-[2-(4-aminophenyl)ethyl-propylamino]-5,6,7,8-tetrahydronaphthalen-1-ol		324.461	C21H28N2O	InChI=1S/C21H28N2O/c1-2-13-23(14-12-16-6-8-18(22)9-7-16)19-10-11-20-17(15-19)4-3-5-21(20)24/h3-9,19,24H,2,10-15,22H2,1H3	SPMVURQMVHUPOT-UHFFFAOYSA-N	CCCN(CCC1=CC=C(C=C1)N)C2CCC3=C(C2)C=CC=C3O				lincs	LSM-36942;	;formula	C21H28N2O
chebi:15522		chebi:5150	chebi:24092	chebi:49609	chebi:14282		formyl-CoA		C22H36N7O17P3S	InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/t12-,15-,16-,17+,21-/m1/s1	[H]C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(formylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)	795.54550	SXMOKYXNAPLNCW-GORZOVPNSA-N	formyl-coenzyme A	Formyl-CoA		chebi:17984		pdbechem	FYN;	;kegg	C00798;	;hmdb	HMDB03419;	;formula	C22H36N7O17P3S;	;reaxys	21305801;	;pmid	11330072	10709654	10379198	9166898
chebi:63475				ectoinate		InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1/t5-/m0/s1	CC1=N[C@@H](CCN1)C([O-])=O	WQXNXVUDBPYKBA-YFKPBYRVSA-M	C6H9N2O2	ectoine(1-)	(4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylate	ectoine anion	141.14790		chebi:35757		formula	C6H9N2O2
chebi:82773				(R)-3-phosphonatomevalonate(3-)		InChI=1S/C6H13O7P/c1-6(2-3-7,4-5(8)9)13-14(10,11)12/h7H,2-4H2,1H3,(H,8,9)(H2,10,11,12)/p-3/t6-/m1/s1	VWCNCYQNEAUWMQ-ZCFIWIBFSA-K	(R)-3-phosphomevalonate	C6H10O7P	(3R)-5-hydroxy-3-methyl-3-(phosphonatooxy)pentanoate	225.11480	C[C@@](CCO)(CC([O-])=O)OP([O-])([O-])=O		chebi:36059		metacyc	CPD-16873;	;formula	C6H10O7P;	;pmid	24914732
chebi:96430				N-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		ZNUDODZEVYBNEW-GQIGUUNPSA-N	577.511	InChI=1S/C22H29BrN2O7S2/c1-15-12-25(16(2)14-26)34(29,30)22-10-9-17(23)11-19(22)32-20(15)13-24(3)33(27,28)21-8-6-5-7-18(21)31-4/h5-11,15-16,20,26H,12-14H2,1-4H3/t15-,16+,20-/m1/s1	C22H29BrN2O7S2	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)[C@@H](C)CO		chebi:35358		lincs	LSM-7809;	;formula	C22H29BrN2O7S2
chebi:47873				(S)-2-mercaptopropanoic acid		(2S)-2-sulfanylpropanoic acid	(2S)-2-mercaptopropanoic acid	InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)/t2-/m0/s1	C3H6O2S	C[C@H](S)C(O)=O	PMNLUUOXGOOLSP-REOHCLBHSA-N	106.14454		chebi:47872		beilstein	1720254;	;formula	C3H6O2S
chebi:31994				Phenyliodoundecynoate		C17H21IO2	11-Iodoundecynoic acid phenylester	Phenyliodoundecynoate				cas	2020-25-9;	;kegg	D01595;	;formula	C17H21IO2
chebi:110627				N-[(5R,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	InChI=1S/C26H33N3O5/c1-17-14-29(19(3)30)18(2)16-34-23-13-21(27-25(31)20-9-7-6-8-10-20)11-12-22(23)26(32)28(4)15-24(17)33-5/h6-13,17-18,24H,14-16H2,1-5H3,(H,27,31)/t17-,18-,24+/m1/s1	467.558	C26H33N3O5	MYTMXMAZMZDXSF-GGUMNFRJSA-N		chebi:24995		lincs	LSM-22072;	;formula	C26H33N3O5
chebi:130414				(3-fluorophenyl)-[(2S,3R)-2-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone		C25H24FN3O2	417.476	XGAGPUGBXVVIKK-DHIUTWEWSA-N	InChI=1S/C25H24FN3O2/c26-20-10-6-9-19(13-20)24(31)28-16-25(17-28)23(18-7-2-1-3-8-18)22(15-30)29(25)14-21-11-4-5-12-27-21/h1-13,22-23,30H,14-17H2/t22-,23-/m1/s1	C1C2(CN1C(=O)C3=CC(=CC=C3)F)[C@@H]([C@H](N2CC4=CC=CC=N4)CO)C5=CC=CC=C5				lincs	LSM-41963;	;formula	C25H24FN3O2
chebi:71240				sodium diphosphate		Pyrophosphoric acid tetrasodium salt	265.90240	InChI=1S/4Na.H4O7P2/c;;;;1-8(2,3)7-9(4,5)6/h;;;;(H2,1,2,3)(H2,4,5,6)/q4*+1;/p-4	[Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OP([O-])([O-])=O	FQENQNTWSFEDLI-UHFFFAOYSA-J	Sodium pyrophosphate	sodium diphosphate	Diphosphoric acid, tetrasodium salt	Na4O7P2	TSPP	Natrium pyrophosphat	Tetrasodium pyrophosphate				cas	7722-88-5;	;wikipedia	Tetrasodium_pyrophosphate;	;pmid	19038924	21854899	22125775	22099944	20686342	22916886	20501039	22809121;	;formula	Na4O7P2;	;reaxys	11329446
chebi:28193		chebi:545432	chebi:6569	chebi:25081		lupanine		spartein-2-one	JYIJIIVLEOETIQ-XDQVBPFNSA-N	(7alpha,7aalpha,14alpha,14abeta)-dodecahydro-7,14-methano-2H,11H-dipyridol[1,2-a:1',2'-e][1,5]diazocin-11-one	d-lupanine	(+)-Lupanine	248.36390	2-oxosparteine	Lupanine	InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1	[H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3C(=O)CCC[C@]13[H])C2	(+)-2-oxosparteine	C15H24N2O	lupanine		chebi:77727	chebi:32876		beilstein	86318;	;kegg	C10772;	;formula	248.36390	C15H24N2O;	;cas	550-90-3;	;metacyc	CPD-8917;	;reaxys	86318;	;knapsack	C00002225;	;pmid	930514	17269069	7810174	20580181	17402058	11045450	19467626	11714325	9751462
chebi:22478				amino alcohol		amino alcohols	aminoalcohols	aminoalcohol		chebi:30879		formula	
chebi:111324				1-[1-(3,5-difluoro-6-oxo-1-cyclohexa-2,4-dienylidene)ethylamino]-3-(2,2-dimethylpropyl)thiourea		FROHGBGBGPVOKB-UHFFFAOYSA-N	InChI=1S/C14H19F2N3OS/c1-8(10-5-9(15)6-11(16)12(10)20)18-19-13(21)17-7-14(2,3)4/h5-6,18H,7H2,1-4H3,(H2,17,19,21)	315.384	CC(=C1C=C(C=C(C1=O)F)F)NNC(=S)NCC(C)(C)C	C14H19F2N3OS				lincs	LSM-22780;	;formula	C14H19F2N3OS
chebi:124663				1-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		C24H38N4O4	446.584	InChI=1S/C24H38N4O4/c1-15(2)25-24(31)26-19-8-9-21-20(10-19)23(30)28(17(4)14-29)11-16(3)22(32-21)13-27(5)12-18-6-7-18/h8-10,15-18,22,29H,6-7,11-14H2,1-5H3,(H2,25,26,31)/t16-,17+,22-/m0/s1	ROCKANQGRCOFFC-JKSBSHDWSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3CC3)[C@H](C)CO		chebi:35618		lincs	LSM-36105;	;formula	C24H38N4O4
chebi:124230				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		InChI=1S/C23H33N5O5/c1-13-11-28(14(2)12-29)21(30)9-17-8-18(6-7-19(17)32-20(13)10-24-5)25-23(31)26-22-15(3)27-33-16(22)4/h6-8,13-14,20,24,29H,9-12H2,1-5H3,(H2,25,26,31)/t13-,14-,20-/m0/s1	GJSCVGWEXUPFQW-YRVVQQKDSA-N	459.540	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CNC)[C@@H](C)CO	C23H33N5O5		chebi:35618		lincs	LSM-35672;	;formula	C23H33N5O5
chebi:89058				2-Ethylhexanoic acid		2-Butylbutanoic acid	3-Heptanecarboxylic acid	2-Ethylhexoic acid	(+/-)-2-ETHYLHEXANOIC ACID	Butylethylacetic acid	OBETXYAYXDNJHR-UHFFFAOYSA-N	alpha-Ethylcaproic acid	2-Ethyl-hexoic acid	2-ethylhexanoic acid	2-Ethylcaproic acid	2-Ethyl hexanoic acid	2-Ethyl-Hexonic acid	144.212	C8H16O2	alpha-Ethylhexanoic acid	2-Ethyl-1-hexanoic acid	InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)	CCCCC(CC)C(=O)O	2-Ethylcapronic acid		chebi:35819		wikipedia	2-Ethylhexanoic_acid;	;hmdb	HMDB31230;	;pmid	17314143;	;formula	C8H16O2;	;knapsack	C00007414
chebi:125218				(4R,5R)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(phenylmethyl)-5H-oxazole-4-carboxamide		MCUMXBHPOQQCFP-ZEQKJWHPSA-N	C1=CC=C(C=C1)C[C@@]2([C@H](OC(=N2)C3=CC=C(C=C3)OCCCO)C4=CC=CC=C4N=[N+]=[N-])C(=O)N	InChI=1S/C26H25N5O4/c27-25(33)26(17-18-7-2-1-3-8-18)23(21-9-4-5-10-22(21)30-31-28)35-24(29-26)19-11-13-20(14-12-19)34-16-6-15-32/h1-5,7-14,23,32H,6,15-17H2,(H2,27,33)/t23-,26-/m1/s1	C26H25N5O4	471.509				lincs	LSM-36686;	;formula	C26H25N5O4
chebi:57475				D-4-hydroxyphenylglycine zwitterion		(2R)-azaniumyl(4-hydroxyphenyl)acetate	LJCWONGJFPCTTL-SSDOTTSWSA-N	(2R)-ammonio(4-hydroxyphenyl)acetate	C8H9NO3	InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1	[NH3+][C@@H](C([O-])=O)c1ccc(O)cc1	167.16200		chebi:59871		metacyc	D-4-HYDROXYPHENYLGLYCINE;	;formula	C8H9NO3
chebi:129067				(2S,3S)-2-(hydroxymethyl)-3-phenyl-N-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide		InChI=1S/C19H26F3N3O2/c1-13(2)23-17(27)24-11-18(12-24)16(14-6-4-3-5-7-14)15(10-26)25(18)9-8-19(20,21)22/h3-7,13,15-16,26H,8-12H2,1-2H3,(H,23,27)/t15-,16+/m1/s1	385.425	C19H26F3N3O2	CC(C)NC(=O)N1CC2(C1)[C@H]([C@H](N2CCC(F)(F)F)CO)C3=CC=CC=C3	YZAOSHCLUDBABW-CVEARBPZSA-N				lincs	LSM-40619;	;formula	C19H26F3N3O2
chebi:96508				LSM-7887		InChI=1S/C26H33N3O5/c1-5-7-19-11-22-24(27-12-19)34-23(17(2)13-29(25(22)31)18(3)16-30)15-28(4)14-20-8-6-9-21(10-20)26(32)33/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,32,33)/t17-,18+,23-/m1/s1	FNIHZEFWPVWWQI-IEGUWTFLSA-N	467.558	C26H33N3O5	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)CC3=CC=CC(=C3)C(=O)O)C)[C@@H](C)CO		chebi:22723		lincs	LSM-7887;	;formula	C26H33N3O5
chebi:119531				1-[[(2R,3S)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-fluorophenyl)-1-methylurea		SHPIGGYHGMASQB-XFAGBWLFSA-N	C27H33FN4O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)F)[C@@H](C)CO	496.575	InChI=1S/C27H33FN4O4/c1-17-14-32(18(2)16-33)26(34)23-11-20(19-7-4-5-8-19)13-29-25(23)36-24(17)15-31(3)27(35)30-22-10-6-9-21(28)12-22/h6-7,9-13,17-18,24,33H,4-5,8,14-16H2,1-3H3,(H,30,35)/t17-,18-,24-/m0/s1				lincs	LSM-30978;	;formula	C27H33FN4O4
chebi:93107				N-(4-chlorophenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide		C1=CC=C2C(=C1)C(=O)N(S2)CC(=O)NC3=CC=C(C=C3)Cl	InChI=1S/C15H11ClN2O2S/c16-10-5-7-11(8-6-10)17-14(19)9-18-15(20)12-3-1-2-4-13(12)21-18/h1-8H,9H2,(H,17,19)	C15H11ClN2O2S	318.780	HEAWNHITCACTBT-UHFFFAOYSA-N				lincs	LSM-3409;	;formula	C15H11ClN2O2S
chebi:113862				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-(2-thiazolyl)benzamide		C26H30N4O4S	494.608	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@H]1CNC)[C@H](C)CO	InChI=1S/C26H30N4O4S/c1-16-14-30(17(2)15-31)26(33)20-5-4-6-21(23(20)34-22(16)13-27-3)29-24(32)18-7-9-19(10-8-18)25-28-11-12-35-25/h4-12,16-17,22,27,31H,13-15H2,1-3H3,(H,29,32)/t16-,17-,22+/m1/s1	FXDXYRRSNQUVQL-YVHKJVDXSA-N		chebi:22702		lincs	LSM-25294;	;formula	C26H30N4O4S
chebi:110720				1-[(4R,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-cyclohexylurea		ZWIPCDYWVZDKTM-RHGYRFJNSA-N	C26H40N4O5	InChI=1S/C26H40N4O5/c1-17-14-30(19(3)31)18(2)16-35-23-12-11-21(28-26(33)27-20-9-7-6-8-10-20)13-22(23)25(32)29(4)15-24(17)34-5/h11-13,17-18,20,24H,6-10,14-16H2,1-5H3,(H2,27,28,33)/t17-,18+,24-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	488.621		chebi:24995		lincs	LSM-22165;	;formula	C26H40N4O5
chebi:67162				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-GlcpNAc6S		QUHSZZSWMMWHSX-GJGMMKECSA-N	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-6-O-sulfo-D-glucosamine	609.55300	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O	C20H35NO18S	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-D-GlcNAc6S	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranose	InChI=1S/C20H35NO18S/c1-5-10(24)13(27)15(29)19(35-5)39-17-14(28)11(25)7(3-22)37-20(17)38-16-8(4-34-40(31,32)33)36-18(30)9(12(16)26)21-6(2)23/h5,7-20,22,24-30H,3-4H2,1-2H3,(H,21,23)(H,31,32,33)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18?,19-,20-/m0/s1		chebi:37909		pmid	19443021;	;formula	C20H35NO18S
chebi:93420				N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1-propan-2-yl-4-benzimidazolecarboxamide		OGXMGJGFLBSEJW-HNNXBMFYSA-N	InChI=1S/C18H23ClN4O/c1-11(2)23-10-20-17-14(7-13(19)8-16(17)23)18(24)21-15-9-22-5-3-12(15)4-6-22/h7-8,10-12,15H,3-6,9H2,1-2H3,(H,21,24)/t15-/m0/s1	346.855	CC(C)N1C=NC2=C1C=C(C=C2C(=O)N[C@H]3CN4CCC3CC4)Cl	C18H23ClN4O				lincs	LSM-3814;	;formula	C18H23ClN4O
chebi:37572		chebi:10287	chebi:22418		alpha-L-arabinofuranoside		alpha-L-arabinofuranosides	alpha-L-Arabinofuranoside		chebi:35376		kegg	C03645
chebi:67973				Pseudoginsenoside RT1 butyl ester		C51H82O18	InChI=1S/C51H82O18/c1-9-10-21-63-41(61)39-35(57)36(58)40(68-42-37(59)32(54)27(53)24-64-42)44(67-39)66-31-14-15-48(6)29(47(31,4)5)13-16-50(8)30(48)12-11-25-26-22-46(2,3)17-19-51(26,20-18-49(25,50)7)45(62)69-43-38(60)34(56)33(55)28(23-52)65-43/h11,26-40,42-44,52-60H,9-10,12-24H2,1-8H3/t26-,27+,28+,29-,30+,31-,32-,33+,34-,35-,36-,37+,38+,39-,40+,42-,43-,44+,48-,49+,50+,51-/m0/s1	983.18600	oleanolic acid 3-O-[beta-D-xylopyranosyl-(1->2)-beta-D-glucuronopyranoside-6-O-butylester]-28-O-beta-D-glucopyranoside	PWLRHGZJMJUWAB-ZEIJXSQXSA-N	[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)C(=O)OCCCC				pmid	21417387;	;formula	C51H82O18
chebi:89359				PG(18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))		823.089	Phosphatidylglycerol(18:1/22:5)	GPG(18:1/22:5)	Phosphatidylglycerol(18:1w9/22:5w3)	PG(18:1w9/22:5w3)	GPG(18:1w9/22:5w3)	GPG(18:1n9/22:5n3)	PG(18:1n9/22:5n3)	InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,43-44,47-48H,3-4,6,8-10,12,14-16,20,24-25,27,29-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-/t43-,44+/m0/s1	C46H79O10P	Phosphatidylglycerol(18:1n9/22:5n3)	JAMPNNNOPHDTDM-JYKMCOCGSA-N	PG(40:6)	1-(9Z-Octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	GPG(40:6)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid	PG(18:1/22:5)	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	1-Oleoyl-2-docosapentaenoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(40:6)		chebi:17517		hmdb	HMDB10643;	;pmid	20671299;	;formula	C46H79O10P
chebi:130011				4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(1-oxo-2-phenylethyl)amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		559.654	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	C32H37N3O6	InChI=1S/C32H37N3O6/c1-21-17-35(22(2)20-36)31(38)27-16-26(33-30(37)15-23-7-5-4-6-8-23)13-14-28(27)41-29(21)19-34(3)18-24-9-11-25(12-10-24)32(39)40/h4-14,16,21-22,29,36H,15,17-20H2,1-3H3,(H,33,37)(H,39,40)/t21-,22-,29+/m1/s1	NFIXFXCEHGPRBV-QLVXXPONSA-N		chebi:22160		lincs	LSM-41562;	;formula	C32H37N3O6
chebi:106169				LSM-17530		InChI=1S/C31H36N4O5/c1-21-18-35(22(2)20-36)30(37)27-15-24(14-13-23-9-6-5-7-10-23)17-32-29(27)40-28(21)19-34(3)31(38)33-25-11-8-12-26(16-25)39-4/h5-17,21-22,28,36H,18-20H2,1-4H3,(H,33,38)/t21-,22-,28-/m0/s1	YCWRHWKUOUGHRQ-VPYPWEPUSA-N	C31H36N4O5	544.643	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC)C=CC4=CC=CC=C4)[C@@H](C)CO				lincs	LSM-17530;	;formula	C31H36N4O5
chebi:131409				(26R)-26-[(alpha-L-ascarosyl)oxy]-N-(2-hydroxyethyl)-3-oxoheptacosanamide		613.910	(26R)-26-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-N-(2-hydroxyethyl)-3-oxoheptacosanamide	InChI=1S/C35H67NO7/c1-29(42-35-33(40)28-32(39)30(2)43-35)23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-31(38)27-34(41)36-25-26-37/h29-30,32-33,35,37,39-40H,3-28H2,1-2H3,(H,36,41)/t29-,30+,32-,33-,35-/m1/s1	C35H67NO7	[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)O[C@@H](CCCCCCCCCCCCCCCCCCCCCCC(CC(=O)NCCO)=O)C	SAJBVZCNRGUWRN-MSYGGCQVSA-N	(26R)-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-3-oxoheptacosanoic acid ethanolamide		chebi:29347	chebi:52640		pmid	23163760;	;formula	C35H67NO7;	;reaxys	23412668
chebi:98454				N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide		483.066	CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@H]([C@H](C)CN(CC2=CC=CC=C2Cl)[C@H](C)CO)OC	C24H35ClN2O4S	InChI=1S/C24H35ClN2O4S/c1-18-10-12-22(13-11-18)32(29,30)26(4)16-24(31-5)19(2)14-27(20(3)17-28)15-21-8-6-7-9-23(21)25/h6-13,19-20,24,28H,14-17H2,1-5H3/t19-,20-,24-/m1/s1	OWPXWWCVMFAFIQ-YOSAUDMPSA-N		chebi:35358		lincs	LSM-9833;	;formula	C24H35ClN2O4S
chebi:64093				1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine		GBR12935	414.58240	C(CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1	1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine	GBR 12935	InChI=1S/C28H34N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,11-12,14-17,28H,10,13,18-24H2	C28H34N2O	Gbr 12935	RAQPOZGWANIDQT-UHFFFAOYSA-N		chebi:25698		wikipedia	GBR-12935;	;lincs	LSM-3101;	;formula	C28H34N2O;	;cas	76778-22-8;	;pmid	1346964	21741457	20576034	3436357	8007761	21990355	2952763	18596684	19924693	9286626	21693154	18784647;	;reaxys	578614
chebi:51158				ammonium ylide		26.01740	[*][N+]([*])([*])[C-]([*])[*]	iluro de amina	iluros de amina	ylure d'amine	iluro de amonio	iluros de amonio	CNR5	ylure d'ammonium	ammonium ylides				formula	CNR5
chebi:99546				LSM-10925		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=C(C=C(C=C4)OC)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	NTGYADANNGAILP-WDCWYOMISA-N	InChI=1S/C35H42N4O6/c1-22-18-39(23(2)20-40)34(41)33-32(27-13-9-10-14-29(27)38(33)4)26-12-8-7-11-24(26)21-45-31(22)19-37(3)35(42)36-28-16-15-25(43-5)17-30(28)44-6/h7-17,22-23,31,40H,18-21H2,1-6H3,(H,36,42)/t22-,23-,31+/m0/s1	614.733	C35H42N4O6		chebi:46867		lincs	LSM-10925;	;formula	C35H42N4O6
chebi:36796				duloxetine		N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine	InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3	ZEUITGRIYCTCEM-UHFFFAOYSA-N	C18H19NOS	297.41560	CNCCC(Oc1cccc2ccccc12)c1cccs1	N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine				cas	116539-58-3;	;beilstein	8842375;	;pmid	20825390;	;formula	C18H19NOS
chebi:61250				brevetoxin A		InChI=1S/C49H70O13/c1-26-17-36-39(22-45(52)58-36)57-44-21-38-40(62-48(44,4)23-26)18-28(3)46-35(55-38)11-7-6-10-31-32(59-46)12-8-14-34-33(54-31)13-9-15-43-49(5,61-34)24-42-37(56-43)20-41-47(60-42)30(51)19-29(53-41)16-27(2)25-50/h6-8,14,25-26,28-44,46-47,51H,2,9-13,15-24H2,1,3-5H3/b7-6-,14-8-/t26-,28+,29-,30+,31-,32+,33+,34-,35+,36+,37+,38-,39-,40+,41-,42-,43-,44+,46-,47+,48-,49+/m1/s1	Brevetoxin PbTx 1	[H][C@@]12C\\C=C/C[C@]3([H])O[C@]4([H])C[C@]5([H])O[C@]6([H])CC(=O)O[C@@]6([H])C[C@@H](C)C[C@@]5(C)O[C@@]4([H])C[C@H](C)[C@@]3([H])O[C@@]1([H])C\\C=C/[C@@]1([H])O[C@@]3(C)C[C@@]4([H])O[C@@]5([H])[C@@H](O)C[C@@H](CC(=C)C=O)O[C@]5([H])C[C@]4([H])O[C@]3([H])CCC[C@]1([H])O2	C49H70O13	Ptychodiscus brevis toxin 1	MGVIMUPHKPHTKF-HQUFVKSZSA-N	2-{[(3aR,4aS,5aR,6aS,8Z,10aR,11aS,14aR,15aS,16aR,18R,20S,20aS,21aR,22aS,23aR,24Z,26aS,27aR,28S,29aS,30aR,32R,33aS)-20-hydroxy-22a,28,30a,32-tetramethyl-2-oxo-3,3a,4a,5,5a,6a,7,10,10a,11a,12,13,14,14a,15a,16,16a,18,19,20,20a,21a,22,22a,23a,26,26a,27a,28,29,29a,30a,31,32,33,33a-hexatriacontahydro-2H-furo[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[3,2-b]pyrano[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':7',8']oxocino[2',3':7,8]oxocino[2,3-h]oxonin-18-yl]methyl}acrylaldehyde	867.07230		chebi:61275		cas	98112-41-5;	;kegg	C16839;	;pmid	10658333	10604878	19523973	19099481;	;formula	C49H70O13;	;reaxys	6266874
chebi:84153				1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol		18:0/20:4-phosphatidylinositol	PI(18:0/20:4(5Z,8Z,11Z,14Z))	Phosphatidylinositol(18:0/20:4w6)	PI(18:0/20:4n6)	1-octadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-1D-myo-inositol	1-stearoyl-2-[(5Z,8Z,11Z,14Z-icosatetraenoyl)]-sn-glycero-3-phospho-1D-myo-inositol	887.12790	(2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	Phosphatidylinositol(18:0/20:4n6)	PIno(18:0/20:4n6)	PIno(18:0/20:4)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	KRTOMQDUKGRFDJ-ZAHDIIMDSA-N	1-octadecanoyl-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]-sn-glycero-3-phospho-1D-myo-inositol	C47H83O13P	InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43-,44+,45-,46-,47-/m1/s1	Phosphatidylinositol(18:0/20:4)	18:0/20:4-PI	PI(18:0/20:4)		chebi:65090	chebi:90432		reaxys	18614873;	;hmdb	HMDB09815;	;pmid	24362891;	;formula	C47H83O13P;	;lipid_maps_instance	LMGP06010010
chebi:71938				9-ribosyl-trans-zeatin 5'-triphosphate		AOFQQLZNDSBFLN-HNNGNKQASA-N	InChI=1S/C15H24N5O14P3/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(32-15)5-31-36(27,28)34-37(29,30)33-35(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,29,30)(H,16,17,18)(H2,24,25,26)/b8-2+/t9-,11-,12-,15-/m1/s1	9-beta-D-ribosyl-trans-zeatin 5'-triphosphate	9-beta-D-ribofuranosyl-trans-zeatin 5'-triphosphate	trans-Zeatin riboside triphosphate	C15H24N5O14P3	591.29740	C\\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O	tZRTP	trans-zeatin 9-beta-D-ribofuranoside 5'-triphosphate		chebi:37045	chebi:37096		kegg	C16428;	;metacyc	CPD-4202;	;formula	C15H24N5O14P3;	;pmid	15280363
chebi:38350				(7S)-7-[(2,4-diamino-6-methylpyrimidin-5-yl)methyl]-7,8-dicarba-nido-undecaborane(11)		[H]N([H])c1nc(N([H])[H])c(c(n1)C([H])([H])[H])C([H])([H])[C]123[B]45([H])[B]67([H])[B]89([H])[C]11([H])[B]88%10([H])[B]696([H])[B]474([H])[B]252([H])[B]318([H])[B]%10642[H]	(R)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)-6-METHYLPYRIMIDINE	InChI=1S/C8H19B9N4/c1-3-4(5(18)21-6(19)20-3)2-8-7-9-11-10(8)14(8)12(7,8)13(7,9)15(9,11)16(10,11,14)17(12,13,14)15/h7,9-17H,2H2,1H3,(H4,18,19,20,21)	C8H19B9N4	XVJDFUQURIHDSJ-UHFFFAOYSA-N	5-{[(7S)-7,8-dicarba-nido-undecaborane(11)-7-yl]methyl}-6-methylpyrimidine-2,4-diamine	268.56242		chebi:38348		pdbechem	39E;	;formula	C8H19B9N4
chebi:122383				N-[(2S,3R,6S)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide		470.944	C1C[C@H]([C@H](O[C@@H]1CCNS(=O)(=O)C2=CC=CC=C2Cl)CO)NC(=O)C3=CC=C(C=C3)F	C21H24ClFN2O5S	MGFIPLUDFSCRIT-QXAKKESOSA-N	InChI=1S/C21H24ClFN2O5S/c22-17-3-1-2-4-20(17)31(28,29)24-12-11-16-9-10-18(19(13-26)30-16)25-21(27)14-5-7-15(23)8-6-14/h1-8,16,18-19,24,26H,9-13H2,(H,25,27)/t16-,18+,19+/m0/s1				lincs	LSM-33826;	;formula	C21H24ClFN2O5S
chebi:71669				alpha-Neup5Ac-(2->6)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc		InChI=1S/C27H45N3O19/c1-8(33)28-15-11(36)4-27(26(43)44,49-23(15)18(38)12(37)5-31)45-7-14-19(39)20(40)17(30-10(3)35)25(47-14)48-22-13(6-32)46-24(42)16(21(22)41)29-9(2)34/h11-25,31-32,36-42H,4-7H2,1-3H3,(H,28,33)(H,29,34)(H,30,35)(H,43,44)/t11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21+,22+,23+,24+,25-,27+/m0/s1	Neu5Aca2-6GalNAcb1-4GlcNAcb	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	715.65490	alpha-Neu5Ac-(2->6)-beta-D-GalNAc-(1->4)-beta-D-GlcNAc	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	LDPRACDVBWJXGZ-HWDXGXKHSA-N	(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-nonulopyranosylonic acid)-(2->6)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	Neu5Acalpha2-6GalNAcbeta1-4GlcNAcbeta	C27H45N3O19				pmid	19443021	25568069;	;formula	C27H45N3O19
chebi:36132				alicyclic ketone		alicyclic ketone	alicyclic ketones		chebi:3992		
chebi:115186				N-[(5S,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		InChI=1S/C26H35N5O4/c1-17-13-31(14-19-5-6-19)18(2)16-35-23-11-20(29-25(32)22-12-27-9-10-28-22)7-8-21(23)26(33)30(3)15-24(17)34-4/h7-12,17-19,24H,5-6,13-16H2,1-4H3,(H,29,32)/t17-,18-,24-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4	C26H35N5O4	481.588	OMCAOHFEXVQYKR-QZTZHPFYSA-N		chebi:24995		lincs	LSM-26646;	;formula	C26H35N5O4
chebi:4876				etacrynic acid		C13H12Cl2O4	InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)	Ethacrynate	Reomax	Hidromedin	acide etacrynique	Mingit	Taladren	303.13800	Otacril	Hydromedin	Methylenebutyrylphenoxyacetic acid	AVOLMBLBETYQHX-UHFFFAOYSA-N	ethacrynic acid	Etacrinic acid	Crinuryl	Edecrina	Endecril	Edecril	Uregit	CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl	(2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy)acetic acid	acidum etacrynicum	etacrynic acid	[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid	acido etacrinico		chebi:76224	chebi:35618	chebi:23697	chebi:25384		wikipedia	Etacrynic_acid;	;cas	58-54-8;	;pdbechem	EAA;	;kegg	D00313;	;hmdb	HMDB15039;	;formula	C13H12Cl2O4;	;beilstein	1915060;	;drugbank	DB00903;	;pmid	7932170;	;lincs	LSM-3420;	;reaxys	1915060
chebi:118514				2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid		InChI=1S/C12H20N2O5/c1-7(2)13-12(18)14-9-4-3-8(5-11(16)17)19-10(9)6-15/h3-4,7-10,15H,5-6H2,1-2H3,(H,16,17)(H2,13,14,18)/t8-,9-,10-/m1/s1	272.298	C12H20N2O5	YHTHTGTWYCQHDQ-OPRDCNLKSA-N	CC(C)NC(=O)N[C@@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)O				lincs	LSM-29963;	;formula	C12H20N2O5
chebi:95656				LSM-7035		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)CN4CCOCC4)[C@H](C)CO	C29H39N3O6S	InChI=1S/C29H39N3O6S/c1-22-18-32(23(2)21-33)39(35,36)28-12-11-25(10-9-24-7-5-4-6-8-24)17-26(28)38-27(22)19-30(3)29(34)20-31-13-15-37-16-14-31/h4-12,17,22-23,27,33H,13-16,18-21H2,1-3H3/t22-,23-,27+/m1/s1	BANHLTBDTXCVOB-NOTUOJBMSA-N	557.704				lincs	LSM-7035;	;formula	C29H39N3O6S
chebi:94019				2-(1,3-benzoxazol-2-ylthio)-N-(2-methoxyphenyl)acetamide		XVHOLOYSBGXKQB-UHFFFAOYSA-N	C16H14N2O3S	InChI=1S/C16H14N2O3S/c1-20-13-8-4-2-6-11(13)17-15(19)10-22-16-18-12-7-3-5-9-14(12)21-16/h2-9H,10H2,1H3,(H,17,19)	COC1=CC=CC=C1NC(=O)CSC2=NC3=CC=CC=C3O2	314.361				lincs	LSM-4608;	;formula	C16H14N2O3S
chebi:98584				N-[(1R,3R,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide		AAXDVORIQTTZBB-HXCADUBKSA-N	C29H29N3O5	499.559	C1CN(CC2=CC=CC=C21)C(=O)C[C@H]3C[C@H]4[C@@H]([C@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)C6=CN=CC=C6	InChI=1S/C29H29N3O5/c33-17-26-28-24(13-22(36-26)14-27(34)32-11-9-18-4-1-2-5-20(18)16-32)23-12-21(7-8-25(23)37-28)31-29(35)19-6-3-10-30-15-19/h1-8,10,12,15,22,24,26,28,33H,9,11,13-14,16-17H2,(H,31,35)/t22-,24-,26-,28+/m1/s1				lincs	LSM-9963;	;formula	C29H29N3O5
chebi:57279				3-ammonio-2-oxopropyl phosphate(1-)		InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/p-1	3-azaniumyl-2-oxopropyl phosphate	[NH3+]CC(=O)COP([O-])([O-])=O	HIQNVODXENYOFK-UHFFFAOYSA-M	168.06510	C3H7NO5P	3-amino-2-oxopropyl phosphate				formula	C3H7NO5P
chebi:131364				2,3,4-trihydroxypentanoic acid		CHUMGDDVFASTDV-UHFFFAOYSA-N	150.130	5-deoxypentonic acid	InChI=1S/C5H10O5/c1-2(6)3(7)4(8)5(9)10/h2-4,6-8H,1H3,(H,9,10)	OC(C(O)C)C(O)C(O)=O	C5H10O5		chebi:35868		reaxys	1723060;	;formula	C5H10O5
chebi:105003				N-(4-acetamidophenyl)-2-[5-(1-piperidinylsulfonyl)-2-thiophenyl]acetamide		CC(=O)NC1=CC=C(C=C1)NC(=O)CC2=CC=C(S2)S(=O)(=O)N3CCCCC3	InChI=1S/C19H23N3O4S2/c1-14(23)20-15-5-7-16(8-6-15)21-18(24)13-17-9-10-19(27-17)28(25,26)22-11-3-2-4-12-22/h5-10H,2-4,11-13H2,1H3,(H,20,23)(H,21,24)	C19H23N3O4S2	IMFHWPDDDBFPQP-UHFFFAOYSA-N	421.537		chebi:13248	chebi:22160		lincs	LSM-16366;	;formula	C19H23N3O4S2
chebi:94336				2-(1,8-diethyl-4,8-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid		YKHKOAOQAYXTKT-UHFFFAOYSA-N	InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,11H,3-4,8-10H2,1-2H3,(H,19,20)	C17H21NO3	287.354	CCC1C=CC=C2C1=NC3=C2CCOC3(CC)CC(=O)O		chebi:46867		lincs	LSM-4984;	;formula	C17H21NO3
chebi:33108				trans-diarsene		InChI=1S/As2H2/c1-2/h1-2H	[H]\\[As]=[As]\\[H]	151.85908	As2H2	(E)-diarsene	RDUYICIYUADWAP-UHFFFAOYSA-N		chebi:33107		gmelin	935570;	;formula	As2H2
chebi:79177				17-hydroxymargaric acid		17-hydroxy-heptadecanoic acid	omega-hydroxymargaric acid	InChI=1S/C17H34O3/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(19)20/h18H,1-16H2,(H,19,20)	omega-hydroxyheptadecanoic acid	C17H34O3	OCCCCCCCCCCCCCCCCC(O)=O	17-hydroxyheptadecanoic acid	JHRQMZPLCYCFPI-UHFFFAOYSA-N	286.45010		chebi:15904	chebi:10615		reaxys	1786333;	;formula	C17H34O3;	;lipid_maps_instance	LMFA01050053
chebi:97595				LSM-8974		531.644	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=CC=C4OC)[C@@H](C)CO	InChI=1S/C31H37N3O5/c1-21-17-34(22(2)19-35)30(36)26-14-8-7-13-25(26)24-12-6-5-11-23(24)20-39-29(21)18-33(3)31(37)32-27-15-9-10-16-28(27)38-4/h5-16,21-22,29,35H,17-20H2,1-4H3,(H,32,37)/t21-,22-,29-/m0/s1	ONXKQUJAHGZTDG-SYZUXVNWSA-N	C31H37N3O5				lincs	LSM-8974;	;formula	C31H37N3O5
chebi:112442				LSM-23854		VQMJJOYQKCIYGO-UHFFFAOYSA-O	InChI=1S/C17H12N4OS/c22-14(13-6-5-11-3-1-2-4-12(11)7-13)8-23-17-15-16(19-9-18-15)20-10-21-17/h1-7,9-10H,8H2,(H,18,19,20,21)/p+1	C17H13N4OS	321.378	C1=CC=C2C=C(C=CC2=C1)C(=O)CSC3=[NH+]C=NC4=C3NC=N4				lincs	LSM-23854;	;formula	C17H13N4OS
chebi:100086				N-[2-[(2S,5S,6S)-5-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide		InChI=1S/C21H24N4O6/c26-11-19-15(25-20(27)13-1-4-17-18(9-13)30-12-29-17)3-2-14(31-19)5-6-24-21(28)16-10-22-7-8-23-16/h1,4,7-10,14-15,19,26H,2-3,5-6,11-12H2,(H,24,28)(H,25,27)/t14-,15-,19+/m0/s1	OAEJMSHQDKFBTQ-YZVOILCLSA-N	C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)C2=NC=CN=C2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	428.439	C21H24N4O6				lincs	LSM-11465;	;formula	C21H24N4O6
chebi:18233		chebi:27344	chebi:15330	chebi:10081		xyloglucan		Xyloglucan		chebi:37163		wikipedia	Xyloglucan;	;kegg	C00807;	;formula	
chebi:51174				levopropoxyphene		InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22-/m1/s1	(-)-Propoxyphene	levopropoxyphene	(R)-alpha-(2-(Dimethylamino)-1-methylethyl)-alpha-phenylbenzeneethanol propanoate	l-Propoxyphene	levopropoxyphenum	Levopropossifene	levopropoxifeno	(-)-4-(Dimethylamino)-3-methyl-1,2-diphenyl-2-(propionyloxy)butane	(1R,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate	CCC(=O)O[C@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1	XLMALTXPSGQGBX-XMSQKQJNSA-N	339.47120	C22H29NO2		chebi:77401		cas	2338-37-6;	;beilstein	3219811;	;formula	C22H29NO2
chebi:74391				Gly-Asn zwitterion		C6H11N3O4	189.16920	glycyl-L-asparagine zwitterion	glycylasparagine zwitterion	InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1	FUESBOMYALLFNI-VKHMYHEASA-N	glycyl-L-asparagine	Gly-L-Asn zwitterion	GN zwitterion	NC(=O)C[C@H](NC(=O)C[NH3+])C([O-])=O	(2S)-4-amino-2-[(azaniumylacetyl)amino]-4-oxobutanoate		chebi:60466		metacyc	CPD-13395;	;formula	C6H11N3O4
chebi:133693				oleoylcholine		368.618	InChI=1S/C23H46NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h12-13H,5-11,14-22H2,1-4H3/q+1/b13-12-	CCCCCCCC/C=C\\CCCCCCCC(OCC[N+](C)(C)C)=O	(9Z)-octadecenoylcholine	N,N,N-trimethyl-2-{[(9Z)-octadec-9-enoyl]oxy}ethan-1-aminium	choline oleate	PVXGXBXEHLTWOE-SEYXRHQNSA-N	C23H46NO2	choline (9Z)-octadecenoate		chebi:35287		formula	C23H46NO2
chebi:8996				Saikosaponin A		InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1	Saikosaponin A	C42H68O13	780.983	C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@@H]36)[C@@H](O)C[C@@]45C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	KYWSCMDFVARMPN-MSSMMRRTSA-N				cas	20736-09-8;	;kegg	C08975;	;knapsack	C00003548;	;formula	C42H68O13
chebi:19799				20-hydroxyecdysone 22-phosphate		InChI=1S/C27H45O10P/c1-23(2,31)9-8-22(37-38(34,35)36)26(5,32)21-7-11-27(33)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-33H,6-11,13-14H2,1-5H3,(H2,34,35,36)/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1	[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@@H](CCC(C)(C)O)OP(O)(O)=O	(22R)-2beta,3beta,14,20,25-pentahydroxy-6-oxo-5beta-cholest-7-en-22-yl dihydrogen phosphate	VQMWDPXOYFYYKP-YPVLXUMRSA-N	C27H45O10P	20-Hydroxyecdysone-22-phosphate	560.61396		chebi:23893		cas	86577-97-1;	;formula	C27H45O10P
chebi:47302		chebi:29557		clorobiocin		N-[8-chloro-7-({6-deoxy-5-methyl-4-O-methyl-3-O-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-beta-D-gulopyranosyl}oxy)-4-hydroxy-2-oxo-2H-chromen-3-yl]-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide	C35H37ClN2O11	Clorobiocin	CLOROBIOCIN	Chlorobiocin	697.12786				cas	39868-96-7;	;pdbechem	CBN;	;kegg	C12032;	;knapsack	C00017954;	;formula	C35H37ClN2O11
chebi:129084				(8R,9R,10R)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		C31H33N3O3	COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5	495.613	SLKWXVVSRMTQQR-TWLDFKIOSA-N	InChI=1S/C31H33N3O3/c1-37-29-12-6-5-11-26(29)32-31(36)33-19-7-8-20-34-27(21-33)30(28(34)22-35)25-17-15-24(16-18-25)14-13-23-9-3-2-4-10-23/h2-6,9-12,15-18,27-28,30,35H,7-8,19-22H2,1H3,(H,32,36)/t27-,28-,30+/m0/s1				lincs	LSM-40636;	;formula	C31H33N3O3
chebi:59390				cephalexin sodium		sodium 7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylate	InChI=1S/C16H17N3O4S.Na/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);/q;+1/p-1/t10-,11-,15-;/m1./s1	sodium (6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	369.37100	C16H16N3NaO4S	NZDYPHVJLWMLJI-CYJZLJNKSA-M	cefalexin sodium	[Na+].[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O				beilstein	8376600;	;drugbank	DB00567;	;formula	C16H16N3NaO4S
chebi:57353				trans-4-carboxybut-2-enoyl-CoA(5-)		874.57800	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CC([O-])=O	(E)-glutaconyl-CoA	InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/b5-3+/t14-,19-,20-,21+,25-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-4-carboxylatobut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	URTLOTISFJPPOU-DEGQQWIJSA-I	C26H35N7O19P3S				formula	C26H35N7O19P3S
chebi:104637				4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		OMPYFAIFRLVIFJ-ZRIOWSNCSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	InChI=1S/C33H46F3N3O5/c1-23-19-39(24(2)22-40)32(42)28-18-27(37-31(41)15-16-33(34,35)36)13-14-29(28)44-25(3)10-8-9-17-43-30(23)21-38(4)20-26-11-6-5-7-12-26/h5-7,11-14,18,23-25,30,40H,8-10,15-17,19-22H2,1-4H3,(H,37,41)/t23-,24-,25+,30+/m1/s1	621.732	C33H46F3N3O5		chebi:24995		lincs	LSM-16000;	;formula	C33H46F3N3O5
chebi:77794				(R)-temafloxacin		(+)-temafloxacin	1-(2,4-difluorophenyl)-6-fluoro-7-[(3R)-3-methylpiperazin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid	QKDHBVNJCZBTMR-LLVKDONJSA-N	InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)/t11-/m1/s1	C[C@@H]1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F	417.38110	(R)-(+)-temafloxacin	C21H18F3N3O3		chebi:77796		reaxys	4301728;	;formula	C21H18F3N3O3;	;pmid	1846917
chebi:115890				N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		InChI=1S/C26H35N3O4/c1-18-15-28(3)19(2)17-33-23-12-11-21(27-25(30)13-20-9-7-6-8-10-20)14-22(23)26(31)29(4)16-24(18)32-5/h6-12,14,18-19,24H,13,15-17H2,1-5H3,(H,27,30)/t18-,19-,24-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C	NQRVDZOPZOORAV-JXQFQVJHSA-N	C26H35N3O4	453.575		chebi:24995		lincs	LSM-27347;	;formula	C26H35N3O4
chebi:84488				N-heptadecanoylsphingosine-1-phosphocholine		SM(d18:1/17:0)	717.05470	InChI=1S/C40H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,38-39,43H,6-30,32,34-37H2,1-5H3,(H-,41,44,45,46)/b33-31+/t38-,39+/m0/s1	N-(heptadecanoyl)-sphing-4-enine-1-phosphocholine	CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCCCCC	YMQZQHIESOAPQH-JXGHDCMNSA-N	C40H81N2O6P	(2S,3R,4E)-2-(heptadecanoylamino)-3-hydroxyoctadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate		chebi:17636		formula	C40H81N2O6P;	;lipid_maps_instance	LMSP03010044
chebi:89016				TG(18:0/14:0/18:2(9Z,12Z))[iso6]		Tracylglycerol(18:0/14:0/18:2)	(2R)-3-(octadecanoyloxy)-2-(tetradecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate	Tracylglycerol(18:0/14:0/18:2n6)	Tracylglycerol(18:0/14:0/18:2w6)	831.344	TG(50:2)	Triacylglycerol	ODCBLKWKYWYBIY-TUVYQMNMSA-N	TG(18:0/14:0/18:2)	TAG(18:0/14:0/18:2)	TAG(18:0/14:0/18:2w6)	TAG(18:0/14:0/18:2n6)	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O	InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,50H,4-15,17-18,20-23,25,27-49H2,1-3H3/b19-16-,26-24-/t50-/m0/s1	C53H98O6	TAG(50:2)	TG(18:0/14:0/18:2n6)	Triglyceride	TG(18:0/14:0/18:2w6)	1-Stearoyl-2-myristoyl-3-linoleoyl-glycerol	Tracylglycerol(50:2)		chebi:17855		hmdb	HMDB10430;	;pmid	20671299;	;formula	C53H98O6
chebi:115976				N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C24H33N3O5S	475.603	InChI=1S/C24H33N3O5S/c1-17-14-26(3)18(2)16-32-22-12-11-19(25-33(29,30)20-9-7-6-8-10-20)13-21(22)24(28)27(4)15-23(17)31-5/h6-13,17-18,23,25H,14-16H2,1-5H3/t17-,18-,23+/m1/s1	BXKRIFOMXVJDTH-PNCHPQGNSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-27432;	;formula	C24H33N3O5S
chebi:89077				PC(20:2(11Z,14Z)/16:0)		PC(20:2w6/16:0)	PC aa C36:2	(2-{[(2R)-2-(hexadecanoyloxy)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(20:2w6/16:0)	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(20:2/16:0)	Lecithin	PC(20:2n6/16:0)	JCABAGPMEUGRDK-UXSLIEDSSA-N	Phosphatidylcholine(20:2w6/16:0)	786.115	PC(36:2)	Phosphatidylcholine(20:2/16:0)	GPCho(20:2n6/16:0)	Phosphatidylcholine(36:2)	GPCho(20:2/16:0)	InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h14,16,20-21,42H,6-13,15,17-19,22-41H2,1-5H3/b16-14-,21-20-/t42-/m1/s1	1-Eicosadienoyl-2-palmitoyl-sn-glycero-3-phosphocholine	GPCho(36:2)	C44H84NO8P	Phosphatidylcholine(20:2n6/16:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08331;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H84NO8P;	;pmid	24023812
chebi:76092				6-O-(trans-4-coumaroyl)-alpha-D-glucopyranose		InChI=1S/C15H18O8/c16-9-4-1-8(2-5-9)3-6-11(17)22-7-10-12(18)13(19)14(20)15(21)23-10/h1-6,10,12-16,18-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1	C15H18O8	326.29860	O[C@H]1O[C@H](COC(=O)\\C=C\\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	6-O-(trans-4-coumaroyl)-alpha-D-glucose	6-(trans-4-coumaroyl)-alpha-D-glucose	6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-alpha-D-glucopyranose	GKUSDFCBGXFHIL-QVLXMGEUSA-N		chebi:36087		reaxys	9151854;	;formula	C15H18O8
chebi:116829				1-[4-[3-[4-(4-fluorophenyl)-1-piperazinyl]-2-hydroxypropoxy]phenyl]-1-propanone		386.461	MNTWOTUEQFPHDH-UHFFFAOYSA-N	C22H27FN2O3	CCC(=O)C1=CC=C(C=C1)OCC(CN2CCN(CC2)C3=CC=C(C=C3)F)O	InChI=1S/C22H27FN2O3/c1-2-22(27)17-3-9-21(10-4-17)28-16-20(26)15-24-11-13-25(14-12-24)19-7-5-18(23)6-8-19/h3-10,20,26H,2,11-16H2,1H3		chebi:76224		lincs	LSM-28280;	;formula	C22H27FN2O3
chebi:103582				N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylmethanesulfonamide		InChI=1S/C25H43N3O6S/c1-18-15-28(19(2)17-29)25(30)22-14-21(26(4)5)11-12-23(22)34-20(3)10-8-9-13-33-24(18)16-27(6)35(7,31)32/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19+,20+,24-/m0/s1	513.692	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C	ORDOAKKGIRZCMJ-SMOZNVCYSA-N	C25H43N3O6S		chebi:24995		lincs	LSM-14926;	;formula	C25H43N3O6S
chebi:31425				Clotiazepam		C16H15ClN2OS	Clotiazepam				cas	33671-46-4;	;kegg	D01328;	;formula	C16H15ClN2OS
chebi:96244				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(3-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=CC=C3)OC)N=N2)[C@@H](C)CO	459.583	RQWMQWHENJCHFR-MSYCTHLASA-N	InChI=1S/C24H37N5O4/c1-18-12-29(19(2)16-30)24(31)9-6-10-28-14-21(25-26-28)17-33-23(18)15-27(3)13-20-7-5-8-22(11-20)32-4/h5,7-8,11,14,18-19,23,30H,6,9-10,12-13,15-17H2,1-4H3/t18-,19+,23+/m1/s1	C24H37N5O4		chebi:24995		lincs	LSM-7623;	;formula	C24H37N5O4
chebi:117141				4-[2-[(2,6-dimethoxyphenyl)-oxomethoxy]-1-oxoethyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester		389.400	CCOC(=O)C1=C(NC(=C1C(=O)COC(=O)C2=C(C=CC=C2OC)OC)C)C	C20H23NO7	HNAIESRUZRPIHU-UHFFFAOYSA-N	InChI=1S/C20H23NO7/c1-6-27-19(23)17-12(3)21-11(2)16(17)13(22)10-28-20(24)18-14(25-4)8-7-9-15(18)26-5/h7-9,21H,6,10H2,1-5H3		chebi:25238		lincs	LSM-28590;	;formula	C20H23NO7
chebi:469				1'-acetoxychavicol acetate		(1S)-1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate	InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1	C13H14O4	1'-Acetoxychavicol acetate	234.24786	JAMQIUWGGBSIKZ-ZDUSSCGKSA-N	CC(=O)O[C@@H](C=C)c1ccc(OC(C)=O)cc1	(alphaS)-4-(Acetyloxy)-alpha-ethenylbenzenemethanol		chebi:47622		kegg	C10426;	;formula	C13H14O4;	;cas	52946-22-2;	;pmid	25301089	15899834	24480522;	;knapsack	C00002711;	;reaxys	2376729
chebi:33523				peroxysulfate(1-)		hydrogen peroxysulfate	HO5S	HSO5(-)				formula	HO5S
chebi:96392				N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)CN4CCOCC4)[C@H](C)CO	InChI=1S/C30H39N3O7S/c1-22-18-33(23(2)21-34)41(36,37)29-12-9-25(6-5-24-7-10-26(38-4)11-8-24)17-27(29)40-28(22)19-31(3)30(35)20-32-13-15-39-16-14-32/h7-12,17,22-23,28,34H,13-16,18-21H2,1-4H3/t22-,23-,28-/m1/s1	585.714	C30H39N3O7S	NJKSHKHIQBEBBM-MVOZIGHISA-N				lincs	LSM-7771;	;formula	C30H39N3O7S
chebi:73041				tilmacoxib		RWJ-57504	4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorobenzenesulfonamide	5-ethoxymethyl-7-fluoro-3-oxo-1,2,3,5-tetrahydrobenzo(4,5)imidazo(1,2a)pyridine-4-N-(2-fluorophenyl)carboxamide	tilmacoxib	JTE-522	InChI=1S/C16H19FN2O3S/c1-10-19-15(11-5-3-2-4-6-11)16(22-10)12-7-8-14(13(17)9-12)23(18,20)21/h7-9,11H,2-6H2,1H3,(H2,18,20,21)	C16H19FN2O3S	4-(4-cyclohexyl-2-methyloxazol-5-yl)-2-fluorobenzenesulfonamide	338.39700	MIMJSJSRRDZIPW-UHFFFAOYSA-N	Cc1nc(C2CCCCC2)c(o1)-c1ccc(c(F)c1)S(N)(=O)=O	tilmacoxibum	JTP-19605		chebi:35358		wikipedia	Tilmacoxib;	;kegg	D01974;	;formula	C16H19FN2O3S;	;cas	180200-68-4;	;reaxys	9005354;	;pmid	17914586	11092987	20389170	16622748	20434301	9427067	12891558	10807499	9869271	12445023
chebi:127327				(6R,7R,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		461.554	COC1=CC=CC(=C1)NC(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCCC5	ACZHHJQQIHGUIJ-KYPHJKQUSA-N	InChI=1S/C27H31N3O4/c1-34-22-9-5-8-21(14-22)28-27(33)29-15-23-26(24(17-31)30(23)25(32)16-29)20-12-10-19(11-13-20)18-6-3-2-4-7-18/h5-6,8-14,23-24,26,31H,2-4,7,15-17H2,1H3,(H,28,33)/t23-,24-,26+/m0/s1	C27H31N3O4				lincs	LSM-38886;	;formula	C27H31N3O4
chebi:117447				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide		GRQDGDFBWRYOPG-MFYQUPDPSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	516.586	InChI=1S/C30H32N2O6/c1-36-18-29(35)32-22-11-12-26-24(13-22)25-14-23(37-27(17-33)30(25)38-26)15-28(34)31-16-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-13,23,25,27,30,33H,14-18H2,1H3,(H,31,34)(H,32,35)/t23-,25+,27+,30-/m0/s1	C30H32N2O6				lincs	LSM-28896;	;formula	C30H32N2O6
chebi:17124		chebi:8678	chebi:14983		pyrimidine ribonucleoside		pyrimidine nucleoside	C9H14N2O4	Pyrimidine nucleoside		chebi:39446		kegg	C03169;	;formula	C9H14N2O4
chebi:77285				dTDP-beta-L-evernosamine		InChI=1S/C18H31N3O13P2/c1-9-7-21(17(24)20-16(9)23)13-5-11(22)12(32-13)8-30-35(25,26)34-36(27,28)33-14-6-18(3,19)15(29-4)10(2)31-14/h7,10-15,22H,5-6,8,19H2,1-4H3,(H,25,26)(H,27,28)(H,20,23,24)/t10-,11-,12+,13+,14+,15-,18-/m0/s1	dTDP-3-amino-2,3,6-trideoxy-3-methyl-4-O-methyl-beta-L-arabino-arabino-hexopyranose	559.39860	C18H31N3O13P2	CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)N)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	QEQCMOGEDCECSI-JGQKHYKVSA-N				reaxys	23949713;	;formula	C18H31N3O13P2;	;pmid	20866105	18983146
chebi:30957				chacotriose		alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->4)]-D-glucose	RNIXKIRFSWLVQV-LDQQUJRXSA-N	472.43828	C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	Chacotriose	InChI=1S/C18H32O14/c1-4-7(20)9(22)11(24)17(28-4)31-14-6(3-19)30-16(27)15(13(14)26)32-18-12(25)10(23)8(21)5(2)29-18/h4-27H,3H2,1-2H3/t4-,5-,6+,7-,8-,9+,10+,11+,12+,13-,14+,15+,16?,17-,18-/m0/s1	C18H32O14	Chacotrioside	6-deoxy-alpha-L-mannopyranosyl-(1->2)-[6-deoxy-alpha-L-mannopyranosyl-(1->4)]-D-glucose				kegg	G00247;	;formula	C18H32O14
chebi:116178				3-(1,3-benzodioxol-5-yl)-1-(5-methyl-2-furanyl)-2-propen-1-one		256.254	C15H12O4	InChI=1S/C15H12O4/c1-10-2-6-13(19-10)12(16)5-3-11-4-7-14-15(8-11)18-9-17-14/h2-8H,9H2,1H3	CC1=CC=C(O1)C(=O)C=CC2=CC3=C(C=C2)OCO3	UQXMSWRHUCRNHF-UHFFFAOYSA-N				lincs	LSM-27634;	;formula	C15H12O4
chebi:120390				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3-oxanyl]cyclobutanecarboxamide		PHXITHQOKRDDQC-PIKADFDJSA-N	C21H30N2O4	InChI=1S/C21H30N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,14,16-19,24H,5,8-13H2,1H3,(H,22,25)(H,23,26)/t14-,17+,18+,19-/m0/s1	374.475	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3CCC3				lincs	LSM-31833;	;formula	C21H30N2O4
chebi:122850				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C27H32N2O5/c30-16-24-27-22(14-20(33-24)15-25(31)28-11-10-17-4-2-1-3-5-17)21-13-19(8-9-23(21)34-27)29-26(32)12-18-6-7-18/h1-5,8-9,13,18,20,22,24,27,30H,6-7,10-12,14-16H2,(H,28,31)(H,29,32)/t20-,22-,24+,27+/m1/s1	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCCC5=CC=CC=C5	464.554	YWCZLJIWAJYPHK-YDGNWZKSSA-N	C27H32N2O5				lincs	LSM-34293;	;formula	C27H32N2O5
chebi:91259				disodium hydrogenphosphate dodecahydrate		sodium hydrogen phosphate--water (1/12)	Sodium monohydrogen phosphate dodecahydrate	Sodium phosphate, dibasic, dodecahydrate	DGLRDKLJZLEJCY-UHFFFAOYSA-L	[Na+].[Na+].[O-]P(=O)(O)[O-].O.O.O.O.O.O.O.O.O.O.O.O	Disodium hydrogen phosphate dodecahydrate	Disodium orthophosphate, dodecahydrate	H25Na2O16P	Phosphoric acid, disodium salt, dodecahydrate	InChI=1S/2Na.H3O4P.12H2O/c;;1-5(2,3)4;;;;;;;;;;;;/h;;(H3,1,2,3,4);12*1H2/q2*+1;;;;;;;;;;;;;/p-2	Disodium phosphate dodecahydrate	358.142				wikipedia	Disodium_phosphate;	;cas	10039-32-4;	;reaxys	13431969;	;formula	H25Na2O16P
chebi:127301				N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		565.745	C33H47N3O5	SJWFFWCCDVHJSO-TXHDDHBJSA-N	InChI=1S/C33H47N3O5/c1-23-19-36(24(2)22-37)33(39)29-18-28(34-32(38)27-11-6-5-7-12-27)15-16-30(29)41-25(3)10-8-9-17-40-31(23)21-35(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,37H,8-10,13-14,17,19-22H2,1-4H3,(H,34,38)/t23-,24+,25-,31+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4		chebi:24995		lincs	LSM-38861;	;formula	C33H47N3O5
chebi:17562		chebi:23515	chebi:41649	chebi:4053	chebi:41686	chebi:14063	chebi:41704		cytidine		Cytidin	1beta-D-ribofuranosylcytosine	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	UHDGCWIWMRVCDJ-XVFCMESISA-N	4-amino-1-beta-D-ribofuranosylpyrimidin-2(1H)-one	cytosine-1beta-D-Ribofuranoside	Cytidine	4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE	4-amino-1beta-D-ribofuranosyl-2(1H)-pyrimidinone	1-beta-D-Ribofuranosylcytosine	C9H13N3O5	cytidine	InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1	243.21674	Cyd	Cytosine riboside	Zytidin		chebi:23524		wikipedia	Cytidine;	;pdbechem	CTN;	;kegg	D07769	C00475;	;formula	C9H13N3O5;	;beilstein	89173;	;metacyc	CYTIDINE;	;pmid	15621516	12591866	19194376;	;cas	65-46-3;	;hmdb	HMDB00089;	;gmelin	84763;	;drugbank	DB02097;	;reaxys	89173
chebi:17866		chebi:14142	chebi:23722		digallate		InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)/p-1	COVFEVWNJUOYRL-UHFFFAOYSA-M	C14H9O9	3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate	digallate	321.21586	Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C([O-])=O		chebi:36085		kegg	C01572;	;formula	C14H9O9
chebi:130803				[(1R)-7-methoxy-9-methyl-1'-(4-methylphenyl)sulfonyl-2-(phenylmethyl)-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		OKCULXHRHVLDMD-MHZLTWQESA-N	531.668	CC1=CC=C(C=C1)S(=O)(=O)N2CC3(C2)CN([C@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO)CC6=CC=CC=C6	C30H33N3O4S	InChI=1S/C30H33N3O4S/c1-21-9-12-24(13-10-21)38(35,36)33-19-30(20-33)18-32(16-22-7-5-4-6-8-22)27(17-34)29-28(30)25-14-11-23(37-3)15-26(25)31(29)2/h4-15,27,34H,16-20H2,1-3H3/t27-/m0/s1				lincs	LSM-42352;	;formula	C30H33N3O4S
chebi:103503				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		InChI=1S/C33H54N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24+,25+,30+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	602.806	C33H54N4O6	PLFJTCJSGHSPAZ-DUXAABNJSA-N		chebi:24995		lincs	LSM-14847;	;formula	C33H54N4O6
chebi:70580				pulicatin F		C10H8N2O2S	NC(=O)c1csc(n1)-c1ccccc1O	InChI=1S/C10H8N2O2S/c11-9(14)7-5-15-10(12-7)6-3-1-2-4-8(6)13/h1-5,13H,(H2,11,14)	220.24800	2-(2-hydroxyphenyl)thiazole-4-carboxamide	AETDFAXPCFASDB-UHFFFAOYSA-N				chemspider	26390612;	;pmid	21028889;	;formula	C10H8N2O2S
chebi:89457				PC(P-18:1(9Z)/18:2(9Z,12Z))		Phosphatidylcholine(18:1n9/18:2n6)	GPCho(18:1w9/18:2w6)	GCJSAIGGRCSHDG-UWGOCUKWSA-N	1-(1-Enyl-oleoyl)-2-linoleoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(36:3)	GPCho(36:3)	Lecithin	PC aa C36:3	C44H82NO7P	C([C@@](CO/C=C\\CCCCCC/C=C\\CCCCCCCC)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(18:1w9/18:2w6)	Phosphatidylcholine(18:1w9/18:2w6)	GPCho(18:1/18:2)	PC(36:3)	GPCho(18:1n9/18:2n6)	PC(18:1n9/18:2n6)	PC(18:1/18:2)	trimethyl(2-{[(2R)-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium	Phosphatidylcholine(18:1/18:2)	768.100	InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,36,39,43H,6-14,16,18-19,24-35,37-38,40-42H2,1-5H3/b17-15-,22-20-,23-21-,39-36-/t43-/m1/s1		chebi:36313		hmdb	HMDB11310;	;pmid	24023812;	;formula	C44H82NO7P
chebi:59846				(R)-dyphylline		7-[(2R)-2,3-dihydroxypropyl]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione	[(2R)-1,2-dihydroxy-3-propyl]thiophyllin	C10H14N4O4	Cn1c2ncn(C[C@@H](O)CO)c2c(=O)n(C)c1=O	7-[(2R)-2,3-dihydroxypropyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione	254.24260	KSCFJBIXMNOVSH-ZCFIWIBFSA-N	7-[(2R)-2,3-dihydroxypropyl]theophylline	InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3/t6-/m1/s1	(R)-diprophylline	1,3-dimethyl-7-[(2R)-2,3-dihydroxypropyl]xanthine	7-[(2R)-2,3-dihydroxypropyl]-1,3-dimethylxanthine		chebi:4728		beilstein	1222227;	;reaxys	1222227;	;formula	C10H14N4O4
chebi:118840				2-[(2R,3R,6R)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(4-morpholinyl)propyl]acetamide		C22H30F2N4O5	InChI=1S/C22H30F2N4O5/c23-15-2-4-17(24)19(12-15)27-22(31)26-18-5-3-16(33-20(18)14-29)13-21(30)25-6-1-7-28-8-10-32-11-9-28/h2-5,12,16,18,20,29H,1,6-11,13-14H2,(H,25,30)(H2,26,27,31)/t16-,18+,20-/m0/s1	C1COCCN1CCCNC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	468.495	BZALQHWMPIGLLK-HQRMLTQVSA-N				lincs	LSM-30289;	;formula	C22H30F2N4O5
chebi:126994				1-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		InChI=1S/C22H36N4O4/c1-14(2)23-22(29)24-18-7-8-19-17(9-18)10-21(28)26(16(4)13-27)11-15(3)20(30-19)12-25(5)6/h7-9,14-16,20,27H,10-13H2,1-6H3,(H2,23,24,29)/t15-,16-,20+/m1/s1	C22H36N4O4	VNWGQZGENSFMNJ-QINHECLXSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C)[C@H](C)CO	420.546		chebi:35618		lincs	LSM-38557;	;formula	C22H36N4O4
chebi:6734				Melicopicine		URPVDDXMEZAEJY-UHFFFAOYSA-N	C18H19NO5	329.348	InChI=1S/C18H19NO5/c1-19-11-9-7-6-8-10(11)14(20)12-13(19)16(22-3)18(24-5)17(23-4)15(12)21-2/h6-9H,1-5H3	COc1c(OC)c(OC)c2c(c1OC)n(C)c1ccccc1c2=O	Melicopicine				cas	517-73-7;	;kegg	C10722;	;knapsack	C00002186;	;formula	C18H19NO5
chebi:87979				(2R)-2-[(1R)-1-hydroxy-18-\{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl\}octadecyl]hexacosanoate		VMDMJBCINRGMES-ADZVEYNVSA-M	1151.061	C79 alpha-mycolate (C53/C26)	C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCC	(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate	C79H153O3	C79 alpha-mycolate (l=18, m=10, n=17, p=23)	InChI=1S/C79H154O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-31-35-39-43-51-57-63-69-77(79(81)82)78(80)70-64-58-52-44-40-36-32-28-30-34-38-42-48-54-60-66-74-72-76(74)68-62-56-50-46-45-49-55-61-67-75-71-73(75)65-59-53-47-41-37-33-29-26-20-18-16-14-12-10-8-6-4-2/h73-78,80H,3-72H2,1-2H3,(H,81,82)/p-1/t73?,74?,75?,76?,77-,78-/m1/s1		chebi:87902	chebi:59835		pmid	97292;	;formula	C79H153O3
chebi:113886				3-[(4S,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		InChI=1S/C32H39N3O7S/c1-21-16-35(22(2)19-36)43(38,39)31-12-10-25(24-7-6-8-26(14-24)32(37)33(3)4)15-29(31)42-30(21)18-34(5)17-23-9-11-27-28(13-23)41-20-40-27/h6-15,21-22,30,36H,16-20H2,1-5H3/t21-,22+,30+/m0/s1	C32H39N3O7S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	609.735	MYWSUSXCAZFZDP-IABYTQIASA-N				lincs	LSM-25318;	;formula	C32H39N3O7S
chebi:83213				triclopyricarb		Methyl N-methoxy-N-(2-(((3,5,6-trichloro-2-pyridinyl)oxy)methyl)phenyl)carbamate	391.63400	CON(C(=O)OC)c1ccccc1COc1nc(Cl)c(Cl)cc1Cl	C15H13Cl3N2O4	methyl N-methoxy-2-(3,5,6-trichloro-2-pyridyloxymethyl)carbanilate	QFNFRZHOXWNWAQ-UHFFFAOYSA-N	methyl methoxy(2-{[(3,5,6-trichloropyridin-2-yl)oxy]methyl}phenyl)carbamate	InChI=1S/C15H13Cl3N2O4/c1-22-15(21)20(23-2)12-6-4-3-5-9(12)8-24-14-11(17)7-10(16)13(18)19-14/h3-7H,8H2,1-2H3		chebi:23003	chebi:35618	chebi:86485	chebi:87066		cas	902760-40-1;	;patent	WO2012045737;	;reaxys	12982989;	;formula	C15H13Cl3N2O4;	;pesticides	triclopyricarb
chebi:4803		chebi:47399		epibatidine		NLPRAJRHRHZCQQ-IVZWLZJFSA-N	(1R,2R,4S)-2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane	[H]N1[C@@]2([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]([H])(c1c([H])nc(Cl)c([H])c1[H])C2([H])[H]	Epibatidine	C11H13ClN2	208.68710	InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1	EPIBATIDINE				cas	140111-52-0;	;pdbechem	EPJ;	;kegg	C11690;	;knapsack	C00028244;	;formula	C11H13ClN2	208.68710
chebi:103047				N-[(1S,3S,4aS,9aR)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C24H32N2O5	MOMUNQNAFOIKEQ-RAKJYXHLSA-N	428.522	C1CCC(C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5	InChI=1S/C24H32N2O5/c27-13-21-23-19(11-17(30-21)12-22(28)25-15-6-1-2-7-15)18-10-16(8-9-20(18)31-23)26-24(29)14-4-3-5-14/h8-10,14-15,17,19,21,23,27H,1-7,11-13H2,(H,25,28)(H,26,29)/t17-,19-,21-,23+/m0/s1				lincs	LSM-14393;	;formula	C24H32N2O5
chebi:118638				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]-2-methoxyacetamide		328.405	C16H28N2O5	InChI=1S/C16H28N2O5/c1-22-11-15(20)17-13-6-5-12(23-14(13)10-19)9-16(21)18-7-3-2-4-8-18/h12-14,19H,2-11H2,1H3,(H,17,20)/t12-,13+,14+/m1/s1	COCC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CC(=O)N2CCCCC2	DVRCOHXMQROJRA-RDBSUJKOSA-N				lincs	LSM-30087;	;formula	C16H28N2O5
chebi:16585		chebi:6516	chebi:14526	chebi:25071		L-lombricine		270.18042	C6H15N4O6P	Lombricine	L-Serine, 2-((aminoiminomethyl)amino)ethyl hydrogen phosphate (ester)	GSDBGCKBBJVPNC-BYPYZUCNSA-N	InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1	O-{[2-(carbamimidamido)ethoxy](hydroxy)phosphoryl}-L-serine	N[C@@H](COP(O)(=O)OCCNC(N)=N)C(O)=O	L-Lombricine	O(3)-([2-guanidinoethoxy]phosphono)-L-serine		chebi:25072		cas	18416-85-8;	;kegg	C14177;	;reaxys	1729501;	;formula	C6H15N4O6P;	;pmid	13632802
chebi:78106				(Z)-(1S)-cis-tefluthrin		InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-/t8-,10-/m1/s1	2,3,5,6-tetrafluoro-4-methylbenzyl (1S,3S)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate	Cc1c(F)c(F)c(COC(=O)[C@H]2[C@@H](\\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F	ZFHGXWPMULPQSE-SZGBIDFHSA-N	C17H14ClF7O2	418.73400		chebi:78107		formula	C17H14ClF7O2
chebi:110692				4-chloro-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C23H30ClN3O5S	InChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-21-11-18(26-33(29,30)19-8-5-17(24)6-9-19)7-10-20(21)23(28)27(3)13-22(15)31-4/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16-,22+/m1/s1	JZMVFBXUMGVJNA-MCFFVMPBSA-N	496.021	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-22137;	;formula	C23H30ClN3O5S
chebi:98608				N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-methylbenzenesulfonamide		C22H30N2O6S2	NMMAJMJUDCVZMW-VAMGGRTRSA-N	InChI=1S/C22H30N2O6S2/c1-16-7-3-5-9-21(16)31(26,27)23-14-13-18-11-12-19(20(15-25)30-18)24-32(28,29)22-10-6-4-8-17(22)2/h3-10,18-20,23-25H,11-15H2,1-2H3/t18-,19-,20-/m1/s1	482.616	CC1=CC=CC=C1S(=O)(=O)NCC[C@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3C				lincs	LSM-9987;	;formula	C22H30N2O6S2
chebi:18814				(Z)-4-(2-hydroxy-5-sulfonatophenyl)-2-oxobut-3-enoate		(3Z)-4-(2-hydroxy-5-sulfonatophenyl)-2-oxobut-3-enoate	270.21644	ZRICKMGOUHGYSD-IWQZZHSRSA-L	Oc1ccc(cc1\\C=C/C(=O)C([O-])=O)S([O-])(=O)=O	C10H6O7S	InChI=1S/C10H8O7S/c11-8-4-2-7(18(15,16)17)5-6(8)1-3-9(12)10(13)14/h1-5,11H,(H,13,14)(H,15,16,17)/p-2/b3-1-	(Z)-4-(2-Hydroxy-5-sulfonatophenyl)-2-oxo-3-butenoate		chebi:35179	chebi:22713		um-bbd_compid	c0323;	;kegg	C16198;	;formula	C10H6O7S
chebi:63969		chebi:34129		11,12-DHET		CCCCC\\C=C/CC(O)C(O)C\\C=C/C\\C=C/CCCC(O)=O	338.48160	(5Z,8Z,14Z)-11,12-Dihydroxyicosa-5,8,14-trienoic acid	11,12-dihydroxy-5Z,8Z,14Z-eicosatrienoic acid	(+/-)11,12-DiHETrE	11,12-DHET	C20H34O4	(5Z,8Z,14Z)-11,12-Dihydroxyeicosa-5,8,14-trienoic acid	InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10-	LRPPQRCHCPFBPE-KROJNAHFSA-N	11,12-DiHETrE	(5Z,8Z,14Z)-11,12-dihydroxyicosa-5,8,14-trienoic acid	11,12-Dihydroxyeicosatrienoic acid		chebi:64005		kegg	C14774;	;hmdb	HMDB02314;	;formula	C20H34O4;	;lipid_maps_instance	LMFA03050008;	;cas	192461-95-3;	;reaxys	9871006
chebi:94881				N-[(3S,9S,10R)-9-[[[anilino(oxo)methyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		LCGKYSOTAAWDQI-HYHRRZRMSA-N	C36H52N4O6	636.823	InChI=1S/C36H52N4O6/c1-25-22-40(26(2)24-41)35(43)31-21-30(37-34(42)28-14-7-5-8-15-28)18-19-32(31)46-27(3)13-11-12-20-45-33(25)23-39(4)36(44)38-29-16-9-6-10-17-29/h6,9-10,16-19,21,25-28,33,41H,5,7-8,11-15,20,22-24H2,1-4H3,(H,37,42)(H,38,44)/t25-,26+,27+,33-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4		chebi:24995		lincs	LSM-6100;	;formula	C36H52N4O6
chebi:122479				1-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea		354.445	AVCGIXMUPLIHTE-ZNMIVQPWSA-N	InChI=1S/C17H30N4O4/c1-3-6-18-17(24)19-14-5-4-13(25-15(14)12-22)11-16(23)21-9-7-20(2)8-10-21/h4-5,13-15,22H,3,6-12H2,1-2H3,(H2,18,19,24)/t13-,14+,15-/m0/s1	CCCNC(=O)N[C@@H]1C=C[C@H](O[C@H]1CO)CC(=O)N2CCN(CC2)C	C17H30N4O4				lincs	LSM-33922;	;formula	C17H30N4O4
chebi:26148				piperidinemonocarboxylic acid		piperidinemonocarboxylic acids		chebi:25384		formula	
chebi:88214				3,5-dichlorophenol		C6H4Cl2O	C1=C(C=C(C=C1O)Cl)Cl	VPOMSPZBQMDLTM-UHFFFAOYSA-N	InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H	3,5-dichlorophenol	163.001		chebi:23702		cas	591-35-5;	;pmid	11278001;	;formula	C6H4Cl2O;	;reaxys	1906458
chebi:17346		chebi:1810	chebi:20344	chebi:11977		4-chlorophenylacetonitrile		(4-chlorophenyl)acetonitrile	C8H6ClN	InChI=1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2	4-Chlorophenylacetonitrile	IVYMIRMKXZAHRV-UHFFFAOYSA-N	(p-chlorophenyl)acetonitrile	4-chlorobenzeneacetonitrile	Clc1ccc(CC#N)cc1	151.59300	4-Chlorobenzyl cyanide	4-chlorophenylacetonitrile	p-chlorobenzyl cyanide		chebi:18379		cas	140-53-4;	;beilstein	971171;	;kegg	C03679;	;gmelin	1125640;	;formula	C8H6ClN
chebi:114070				(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		KUOLKNDJLDMVPT-MDOVXXIYSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@H]1CNC)[C@H](C)CO	C22H29N3O4	399.484	InChI=1S/C22H29N3O4/c1-14-12-25(15(2)13-26)22(27)19-9-17(16-5-7-18(28-4)8-6-16)10-24-21(19)29-20(14)11-23-3/h5-10,14-15,20,23,26H,11-13H2,1-4H3/t14-,15+,20-/m0/s1				lincs	LSM-25502;	;formula	C22H29N3O4
chebi:5382				Glepidotin C		NOPHUFYTJFIALJ-UHFFFAOYSA-N	298.377	Glepidotin C	C19H22O3	InChI=1S/C19H22O3/c1-13(2)17(20)12-16-18(21)10-15(11-19(16)22)9-8-14-6-4-3-5-7-14/h3-7,10-11,17,20-22H,1,8-9,12H2,2H3	CC(=C)C(O)Cc1c(O)cc(CCc2ccccc2)cc1O				cas	126026-25-3;	;kegg	C10259;	;knapsack	C00002882;	;formula	C19H22O3
chebi:36222				lipoxin E4		InChI=1S/C23H37NO6S/c1-2-3-8-12-18(25)13-9-6-4-5-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h4-7,9-10,13,15,18-21,25-26H,2-3,8,11-12,14,16-17,24H2,1H3,(H,27,28)(H,29,30)/b6-4-,7-5+,13-9+,15-10+/t18-,19-,20-,21+/m0/s1	7,9,11,13-Eicosatetraenoic acid, 6-((2-amino-2-carboxyethyl)thio)-5,15-dihydroxy-, (5S-(5R*,6S*(S*),7E,9E,11Z,13E,15R*))-	KVXVULITEYDTNN-HGCWDHQMSA-N	LXE4	CCCCC[C@H](O)\\C=C\\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O	(5S,6R,7E,9E,11Z,13E,15S)-6-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid	C23H37NO6S	Lipoxin E4	S-{(1R,2E,4E,6Z,8E,10S)-1-[(1S)-4-carboxy-1-hydroxybutyl]-10-hydroxypentadeca-2,4,6,8-tetraen-1-yl}-L-cysteine	455.60902		chebi:6497		cas	85963-48-0;	;formula	C23H37NO6S
chebi:94686				(2S)-2-formamido-4-methylpentanoic acid [(2S)-1-[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]tridecan-2-yl] ester		495.736	InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1	C29H53NO5	AHLBNYSZXLDEJQ-FWEHEUNISA-N	CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)OC(=O)[C@H](CC(C)C)NC=O				lincs	LSM-5724;	;formula	C29H53NO5
chebi:74791				Pro-Leu		ZKQOUHVVXABNDG-IUCAKERBSA-N	CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O	L-Pro-L-Leu	prolylleucine	InChI=1S/C11H20N2O3/c1-7(2)6-9(11(15)16)13-10(14)8-4-3-5-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1	PL	L-prolyl-L-leucine	228.28810	C11H20N2O3		chebi:46761		reaxys	4254117;	;formula	C11H20N2O3
chebi:112770				6,8-dibromo-2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-1H-quinazolin-4-one		C18H15Br2F2N3O2	InChI=1S/C18H15Br2F2N3O2/c1-25(8-10-2-4-12(5-3-10)27-18(21)22)9-15-23-16-13(17(26)24-15)6-11(19)7-14(16)20/h2-7,18H,8-9H2,1H3,(H,23,24,26)	503.135	CN(CC1=CC=C(C=C1)OC(F)F)CC2=NC(=O)C3=CC(=CC(=C3N2)Br)Br	OGLVYALPLFPIMI-UHFFFAOYSA-N				lincs	LSM-24180;	;formula	C18H15Br2F2N3O2
chebi:92618				2-[(3,4-dihydroxyphenyl)-oxomethyl]-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-propenenitrile		InChI=1S/C17H12INO5/c1-24-15-6-9(5-12(18)17(15)23)4-11(8-19)16(22)10-2-3-13(20)14(21)7-10/h2-7,20-21,23H,1H3	COC1=C(C(=CC(=C1)C=C(C#N)C(=O)C2=CC(=C(C=C2)O)O)I)O	C17H12INO5	437.186	HSRMHXWCTRFVHK-UHFFFAOYSA-N		chebi:23086		lincs	LSM-2771;	;formula	C17H12INO5
chebi:47927				3-coumarate		[H]C(=Cc1cccc(O)c1)C([O-])=O	KKSDGJDHHZEWEP-UHFFFAOYSA-M	3-(3-hydroxyphenyl)prop-2-enoate	InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/p-1	163.15008	C9H7O3	3-(3-hydroxyphenyl)acrylate		chebi:23399		formula	C9H7O3
chebi:67168		chebi:46285		UDP-N-acetyl-alpha-D-galactosamine		uridine 5'-[3-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl) dihydrogen diphosphate]	C17H27N3O17P2	URIDINE-DIPHOSPHATE-N-ACETYLGALACTOSAMINE	InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1	607.35370	LFTYTUAZOPRMMI-NESSUJCYSA-N	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	(2R,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)		chebi:16650		pdbechem	UD2;	;kegg	C00203	G10611;	;hmdb	HMDB00304;	;formula	C17H27N3O17P2;	;cas	7277-98-7;	;reaxys	78983;	;metacyc	UDP-N-ACETYL-GALACTOSAMINE;	;pmid	12634319	13851695	10547037
chebi:118800				N-[2-[(2R,5S,6S)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide		C1C[C@@H]([C@H](O[C@H]1CCNC(=O)C2=NC=CN=C2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	C20H23F2N5O4	InChI=1S/C20H23F2N5O4/c21-12-1-3-14(22)16(9-12)27-20(30)26-15-4-2-13(31-18(15)11-28)5-6-25-19(29)17-10-23-7-8-24-17/h1,3,7-10,13,15,18,28H,2,4-6,11H2,(H,25,29)(H2,26,27,30)/t13-,15+,18-/m1/s1	435.425	AWOFXEOJWLHGJO-QIIPPGSGSA-N				lincs	LSM-30249;	;formula	C20H23F2N5O4
chebi:89436				S-Methyl 3-methylthiobutyrate		C6H12OS	132.225	S-Methyl thioisovalerate	MPLWTJZAFOVXKP-UHFFFAOYSA-N	S-Methyl thio-3-methylbutyrate	3-methyl-1-(methylsulfanyl)butan-1-one	InChI=1S/C6H12OS/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3	S-Methyl 3-methylbutanethioate	Butanethioic acid, 3-methyl-, S-methyl ester	Methanethiol isovalerate	CC(C)CC(=O)SC	FEMA 3864				cas	23747-45-7;	;hmdb	HMDB39843;	;pmid	23454028;	;formula	C6H12OS
chebi:59637				S-nitrosomycothiol		(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-S-nitroso-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside	C17H29N3O13S	1-O-{2-[(N-acetyl-S-nitroso-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranosyl}-1D-myo-inositol	SRWNXRWNXKQRNS-FQBKTPCVSA-N	InChI=1S/C17H29N3O13S/c1-4(22)18-5(3-34-20-31)16(30)19-7-9(24)8(23)6(2-21)32-17(7)33-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,18,22)(H,19,30)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1	515.48900	MSNO	CC(=O)N[C@@H](CSN=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O				pmid	12809551;	;formula	C17H29N3O13S
chebi:67393				melanoxoin		C15H14O6	(2,5-Dihydroxy-4-methoxyphenyl)(3-hydroxy-4-methoxyphenyl)methanone	InChI=1S/C15H14O6/c1-20-13-4-3-8(5-11(13)17)15(19)9-6-12(18)14(21-2)7-10(9)16/h3-7,16-18H,1-2H3	290.26810	COc1ccc(cc1O)C(=O)c1cc(O)c(OC)cc1O	JCGYLYGMIXXHOU-UHFFFAOYSA-N		chebi:22726		pmid	21488654;	;formula	C15H14O6
chebi:131949				validone 7-phosphate		[(1R,2R,3S,4R)-2,3,4-trihydroxy-5-oxocyclohexyl]methyl dihydrogen phosphate	InChI=1S/C7H13O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h3,5-7,9-11H,1-2H2,(H2,12,13,14)/t3-,5-,6+,7+/m1/s1	TWEGOAYSXFKLRS-UMWONPOSSA-N	C7H13O8P	[C@H]1([C@H](CC([C@@H]([C@H]1O)O)=O)COP(O)(=O)O)O	256.147		chebi:24693		pmid	16632251	17335096;	;formula	C7H13O8P;	;metacyc	CPD-9668
chebi:116149				N-[2-(2-ethyl-5-tetrazolyl)phenyl]-4-(1-tetrazolyl)benzamide		361.361	CCN1N=C(N=N1)C2=CC=CC=C2NC(=O)C3=CC=C(C=C3)N4C=NN=N4	C17H15N9O	XOGCPQKIXHFAQN-UHFFFAOYSA-N	InChI=1S/C17H15N9O/c1-2-26-21-16(20-23-26)14-5-3-4-6-15(14)19-17(27)12-7-9-13(10-8-12)25-11-18-22-24-25/h3-11H,2H2,1H3,(H,19,27)		chebi:22702		lincs	LSM-27605;	;formula	C17H15N9O
chebi:88202				Congo corinth		Disodium 4-amino-3-((4'-((1-hydroxy-4-sulphonato-2-naphthyl)azo)(1,1'-biphenyl)-4-yl)azo)naphthalene-1-sulphonate	C.I. Direct Red 10	InChI=1S/C32H23N5O7S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)36-34-21-13-9-19(10-14-21)20-11-15-22(16-12-20)35-37-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)38;;/h1-18,38H,33H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b36-34+,37-35+;;	Congo corinth G	Direct red 10	ZWYHVBGOBINPHN-AVRYKWKFSA-L	disodium 3-({4'-[(1-amino-4-sulfonatonaphthalen-2-yl)diazenyl][1,1'-biphenyl]-4-yl}diazenyl)-4-hydroxynaphthalene-1-sulfonate	C32H21N5Na2O7S2	697.651	C.I. 22145	C12=C(C(=CC(=C1N)/N=N/C3=CC=C(C=C3)C4=CC=C(C=C4)/N=N/C5=CC(=C6C(=C5O)C=CC=C6)S([O-])(=O)=O)S([O-])(=O)=O)C=CC=C2.[Na+].[Na+]	Erie garnet B				cas	2429-70-1;	;pmid	174022	18559152;	;formula	C32H21N5Na2O7S2
chebi:14272				fluoroacetaldehyde		62.04300	FCC=O	C2H3FO	InChI=1S/C2H3FO/c3-1-2-4/h2H,1H2	YYDWYJJLVYDJLV-UHFFFAOYSA-N	fluoroacetaldehyde		chebi:17478		kegg	C15488;	;formula	C2H3FO;	;cas	1544-46-3;	;reaxys	1734626;	;pmid	1671927	7742593	11571203	12738270	1637660;	;metacyc	CPD-12708
chebi:81200				(S)-Corytuberine		C19H21NO4	InChI=1S/C19H21NO4/c1-20-7-6-11-9-14(24-3)19(22)17-15(11)12(20)8-10-4-5-13(23-2)18(21)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m0/s1	COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(O)c(c34)-c2c1O	327.37430	WHFUDAOCYRYAKQ-LBPRGKRZSA-N				kegg	C17591;	;formula	C19H21NO4
chebi:64136				4-hydroxy-3-all-trans-decaprenylbenzoic acid		InChI=1S/C57H86O3/c1-44(2)21-12-22-45(3)23-13-24-46(4)25-14-26-47(5)27-15-28-48(6)29-16-30-49(7)31-17-32-50(8)33-18-34-51(9)35-19-36-52(10)37-20-38-53(11)39-40-54-43-55(57(59)60)41-42-56(54)58/h21,23,25,27,29,31,33,35,37,39,41-43,58H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,59,60)/b45-23+,46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+	3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxybenzoic acid	Pphb-10	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(ccc1O)C(O)=O	CMPNJZREBHCPHN-LTNIBBDRSA-N	C57H86O3	3-Decaprenyl-4-hydroxybenzoate	819.29090	3-decaprenyl-4-hydroxybenzoic acid		chebi:25389		cas	636-57-7;	;pmid	836803	2347426	2916849;	;formula	C57H86O3
chebi:119905				2-[2-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]hydrazinyl]-4-oxo-N-(4-propoxyphenyl)-5,6-dihydro-1,3-thiazine-6-carboxamide		C26H31N5O3S	IFHKKRVUCWHOFP-UHFFFAOYSA-N	InChI=1S/C26H31N5O3S/c1-5-16-34-22-14-10-20(11-15-22)27-25(33)23-17-24(32)28-26(35-23)30-29-18(2)6-7-19-8-12-21(13-9-19)31(3)4/h6-15,23H,5,16-17H2,1-4H3,(H,27,33)(H,28,30,32)	CCCOC1=CC=C(C=C1)NC(=O)C2CC(=O)N=C(S2)NN=C(C)C=CC3=CC=C(C=C3)N(C)C	493.623		chebi:13248		lincs	LSM-31349;	;formula	C26H31N5O3S
chebi:129204				(1R,2aS,8bS)-2-(cyclohexylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		371.517	InChI=1S/C22H33N3O2/c1-2-12-23-22(27)25-14-19-21(17-10-6-7-11-18(17)25)20(15-26)24(19)13-16-8-4-3-5-9-16/h6-7,10-11,16,19-21,26H,2-5,8-9,12-15H2,1H3,(H,23,27)/t19-,20+,21+/m1/s1	CCCNC(=O)N1C[C@@H]2[C@@H]([C@@H](N2CC3CCCCC3)CO)C4=CC=CC=C41	NNCUELMFBOQLAJ-HKBOAZHASA-N	C22H33N3O2				lincs	LSM-40755;	;formula	C22H33N3O2
chebi:39104				(+)-cis-chrysanthemic acid		(+)-cis-chrysanthemumic acid	168.23284	CC(C)=C[C@H]1[C@@H](C(O)=O)C1(C)C	cis-(+)-chrysanthemic acid	(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid	(+)-cis-Chrysanthemumsaeure	(1R,3S)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid	C10H16O2	(1R-cis)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid	XLOPRKKSAJMMEW-YUMQZZPRSA-N	(1R,3S)-chrysanthemic acid	InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8-/m0/s1	(1R)-cis-chrysanthemic acid		chebi:39103		beilstein	2043420	4662487;	;cas	26771-11-9;	;formula	C10H16O2
chebi:72074				phosphatidylserine 38:3(1-)		PS 38:3	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	C44H79NO10P	PS(38:3)	phosphatidylserine(38:3)	813.0725		chebi:57262		formula	C44H79NO10P
chebi:16243		chebi:45280	chebi:14991	chebi:11704	chebi:8696	chebi:26472		quercetin		InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H	302.23570	Quercetin	C15H10O7	2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one	sophoretin	3,5,7,3',4'-Pentahydroxyflavone	3,3',4',5,7-pentahydroxyflavone	Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O	2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one	REFJWTPEDVJJIY-UHFFFAOYSA-N	xanthaurine	3,5,7,3',4'-PENTAHYDROXYFLAVONE		chebi:52267		wikipedia	Quercetin;	;lincs	LSM-4199;	;kegg	C00389;	;formula	C15H10O7;	;lipid_maps_instance	LMPK12110004;	;beilstein	317313;	;patent	KR20120121684	US2013012577;	;metacyc	CPD-520;	;knapsack	C00004631;	;reaxys	317313;	;cas	117-39-5;	;pdbechem	QUE;	;hmdb	HMDB05794;	;gmelin	579210;	;drugbank	DB04216;	;pmid	27591927	23359794	27565033	23342112	18564899	18785622	18579649	18096136	27589790	17426744	22920589	17135030	18549926	18484521	19461927	17015250	27704720	16226777
chebi:102177				(2S,3S,3aR,9bR)-1-(2-cyclopropyl-1-oxoethyl)-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester		COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@@H]2N1C(=O)CC5CC5)CO	C24H26N2O5	422.475	GLQBIINCSVPTPJ-HXHBTQRASA-N	InChI=1S/C24H26N2O5/c1-31-24(30)22-18(13-27)17-12-25-19(21(17)26(22)20(28)11-14-7-8-14)10-9-16(23(25)29)15-5-3-2-4-6-15/h2-6,9-10,14,17-18,21-22,27H,7-8,11-13H2,1H3/t17-,18-,21+,22-/m0/s1		chebi:51569		lincs	LSM-13535;	;formula	C24H26N2O5
chebi:59402				E. coli 180/C3 O-specific polysaccharide		Escherichia coli 180/C3 O-specific polysaccharide	[(->2)-beta-D-Qui3NAc-(1->3)-beta-D-Rib-(1->4)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->)]n	(C27H44N2O19)n	[(->2)-beta-D-Quip3NAc-(1->3)-beta-D-Ribf-(1->4)-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->)]n	E. coli 180/C3 O-PS repeating unit				pmid	15721335;	;formula	(C27H44N2O19)n
chebi:66096				isonymphaeol B		424.48620	[H][C@]1(CC(=O)c2c(O)cc(O)cc2O1)c1cc(O)c(O)c(C\\C=C(/C)CCC=C(C)C)c1	InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-16-9-17(10-21(29)25(16)30)22-13-20(28)24-19(27)11-18(26)12-23(24)31-22/h5,7,9-12,22,26-27,29-30H,4,6,8,13H2,1-3H3/b15-7+/t22-/m0/s1	5,7,3',4'-tetrahydroxy-5'-C-geranylflavanone	(2S)-2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one	AMSGNHVRVKYLPO-CEMXSPGASA-N	C25H28O6		chebi:38742		pmid	16730759	14745198	20184018;	;formula	C25H28O6;	;reaxys	10397346
chebi:17858		chebi:24336	chebi:14720	chebi:14328	chebi:7840	chebi:42832		glutathione disulfide		N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O	OXIDIZED GLUTATHIONE DISULFIDE	C20H32N6O12S2	(2S,2'S)-5,5'-[disulfanediylbis({(2R)-3-[(carboxymethyl)amino]-3-oxopropane-1,2-diyl}imino)]bis(2-amino-5-oxopentanoic acid)	Oxidized glutathione	YPZRWBKMTBYPTK-BJDJZHNGSA-N	Glutathione disulfide	oxidised glutathione	glutathione disulphide	GSSG	612.63332	InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1	Oxiglutatione		chebi:35489		cas	27025-41-8;	;drugbank	DB03310;	;pdbechem	GDS;	;kegg	D00031	C00127;	;formula	C20H32N6O12S2
chebi:120040				3-[[1-(1,3-benzodioxol-5-ylmethyl)-5-tetrazolyl]-(1-pyrrolidinyl)methyl]-8-methyl-1H-quinolin-2-one		CC1=CC=CC2=C1NC(=O)C(=C2)C(C3=NN=NN3CC4=CC5=C(C=C4)OCO5)N6CCCC6	444.487	RYCAEYBFASCZEV-UHFFFAOYSA-N	InChI=1S/C24H24N6O3/c1-15-5-4-6-17-12-18(24(31)25-21(15)17)22(29-9-2-3-10-29)23-26-27-28-30(23)13-16-7-8-19-20(11-16)33-14-32-19/h4-8,11-12,22H,2-3,9-10,13-14H2,1H3,(H,25,31)	C24H24N6O3				lincs	LSM-31483;	;formula	C24H24N6O3
chebi:46750		chebi:5820	chebi:18717		hygrine		(R)-1-(1-methyl-2-pyrrolidinyl)-2-propanone	C8H15NO	(R)-hygrine	141.21080	ADKXZIOQKHHDNQ-MRVPVSSYSA-N	(+)-N-methyl-2-acetonylpyrrolidine	CN1CCC[C@@H]1CC(C)=O	Hygrine	(R)-(+)-hygrine	InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m1/s1	1-[(2R)-1-methylpyrrolidin-2-yl]acetone	(+)-Hygrine	1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one		chebi:84448		wikipedia	hygrine;	;beilstein	80977;	;kegg	C06179;	;formula	C8H15NO;	;cas	496-49-1;	;agr	IND21241939;	;metacyc	CPD-7995;	;reaxys	80977;	;knapsack	C00002046;	;pmid	22644	5886264	24656326	18224841	24203138	16901174
chebi:96038				1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C24H33F3N6O4/c1-16-11-33(17(2)14-34)22(35)5-4-10-32-12-20(29-30-32)15-37-21(16)13-31(3)23(36)28-19-8-6-18(7-9-19)24(25,26)27/h6-9,12,16-17,21,34H,4-5,10-11,13-15H2,1-3H3,(H,28,36)/t16-,17+,21-/m0/s1	526.553	DVUZCPZOEGBIKA-FVJLSDCUSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)N=N2)[C@H](C)CO	C24H33F3N6O4		chebi:24995		lincs	LSM-7417;	;formula	C24H33F3N6O4
chebi:121800				3-(2,4-dichlorophenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole		C1CC2=C(C1)NN=C2C3=C(C=C(C=C3)Cl)Cl	253.128	JCDSCQIIKBGNMO-UHFFFAOYSA-N	C12H10Cl2N2	InChI=1S/C12H10Cl2N2/c13-7-4-5-8(10(14)6-7)12-9-2-1-3-11(9)15-16-12/h4-6H,1-3H2,(H,15,16)				lincs	LSM-33243;	;formula	C12H10Cl2N2
chebi:112979				4-[[[[oxo-(4-phenylphenyl)methyl]amino]-sulfanylidenemethyl]amino]benzoic acid		InChI=1S/C21H16N2O3S/c24-19(16-8-6-15(7-9-16)14-4-2-1-3-5-14)23-21(27)22-18-12-10-17(11-13-18)20(25)26/h1-13H,(H,25,26)(H2,22,23,24,27)	C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC(=S)NC3=CC=C(C=C3)C(=O)O	C21H16N2O3S	RBKZPYOUFIPFPA-UHFFFAOYSA-N	376.430				lincs	LSM-24389;	;formula	C21H16N2O3S
chebi:118575				1-(4-chlorophenyl)-3-[2-[(2R,5S,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]urea		SOXWEHYVEMBZTM-HOJAQTOUSA-N	InChI=1S/C21H25ClFN3O5S/c22-14-1-5-16(6-2-14)25-21(28)24-12-11-17-7-10-19(20(13-27)31-17)26-32(29,30)18-8-3-15(23)4-9-18/h1-6,8-9,17,19-20,26-27H,7,10-13H2,(H2,24,25,28)/t17-,19+,20+/m1/s1	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)NC2=CC=C(C=C2)Cl)CO)NS(=O)(=O)C3=CC=C(C=C3)F	485.959	C21H25ClFN3O5S				lincs	LSM-30024;	;formula	C21H25ClFN3O5S
chebi:33132				arsolane		InChI=1S/C4H9As/c1-2-4-5-3-1/h5H,1-4H2	TZQRFYAPJLTTSP-UHFFFAOYSA-N	132.03586	arsolane	C4H9As	C1CC[AsH]C1				beilstein	102399;	;formula	C4H9As
chebi:2537				alangimarine		COc1cc2CCn3c(cc4c(C=C)cncc4c3=O)-c2cc1O	2-hydroxy-3-methoxy-12-vinyl-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one	12-ethenyl-2-hydroxy-3-methoxy-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one	JWOCTFIJQXTYOK-UHFFFAOYSA-N	InChI=1S/C19H16N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-17(22)18(24-2)6-12(14)4-5-21(16)19(15)23/h3,6-10,22H,1,4-5H2,2H3	320.34202	C19H16N2O3	Alangimarine		chebi:35618		cas	77156-16-2;	;beilstein	4552958;	;kegg	C09329;	;knapsack	C00001797;	;formula	C19H16N2O3
chebi:17947		chebi:42078	chebi:1487	chebi:19997		3-dehydroquinic acid		190.15070	O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O	5-Dehydroquinic acid	WVMWZWGZRAXUBK-SYTVJDICSA-N	rel-(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylic acid	3-Dehydroquinic acid	InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1	C7H10O6		chebi:35970	chebi:35950	chebi:49302	chebi:37125		wikipedia	3-Dehydroquinic_acid;	;pdbechem	DQA;	;kegg	C00944;	;hmdb	HMDB12710;	;formula	C7H10O6;	;drugbank	DB03868;	;reaxys	2115114;	;metacyc	DEHYDROQUINATE;	;knapsack	C00019664;	;pmid	11603966	13198937	14269300	14524706
chebi:64754				lithium citrate tetrahydrate		InChI=1S/C6H8O7.3Li.4H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;4*1H2/q;3*+1;;;;/p-3	lithium 2-hydroxypropane-1,2,3-tricarboxylate--water (1/4)	Lithonate	trilithium citrate tetrahydrate	[Li+].[Li+].[Li+].O.O.O.O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O	HXGWMCJZLNWEBC-UHFFFAOYSA-K	lithium citrate	281.98400	C6H13Li3O11				cas	6080-58-6;	;kegg	D04749;	;pmid	20034825	6815664	22592512	21228636;	;formula	C6H13Li3O11
chebi:88415				PI(16:0/20:4(8Z,11Z,14Z,17Z))		PI(16:0/20:4n3)	Phosphatidylinositol(16:0/20:4w3)	PI(16:0/20:4w3)	PIno(16:0/20:4)	Phosphatidylinositol(16:0/20:4n3)	[(2R)-3-(hexadecanoyloxy)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,37,40-45,48-52H,3-4,6,8-10,12,14-16,19,21,23-36H2,1-2H3,(H,53,54)/b7-5-,13-11-,18-17-,22-20-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])(O)=O	PIno(36:4)	PI(36:4)	1-Palmitoyl-2-eicsoic acid	1-Palmitoyl-2-eicsoatetraenoyl-sn-glycero-3-phosphoinositol	PIno(16:0/20:4n3)	1-Palmitoyl-2-eicsoate	Phosphatidylinositol(16:0/20:4)	VWRYMIZQLPXULA-CRQXIUBQSA-N	859.076	PI(16:0/20:4)	1-Hexadecanoyl-2-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	C45H79O13P	PIno(16:0/20:4w3)	Phosphatidylinositol(36:4)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09790;	;metacyc	Phosphatidylinositols;	;formula	C45H79O13P;	;pmid	20671299
chebi:110435				N-[(1R,3R,4aS,9aR)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC(=CC=C5)F	468.518	XOEUNFVLCGVFNC-YDOBTQPPSA-N	InChI=1S/C26H29FN2O5/c27-17-3-1-2-16(8-17)13-28-24(31)12-19-11-21-20-10-18(29-25(32)9-15-4-5-15)6-7-22(20)34-26(21)23(14-30)33-19/h1-3,6-8,10,15,19,21,23,26,30H,4-5,9,11-14H2,(H,28,31)(H,29,32)/t19-,21+,23-,26-/m1/s1	C26H29FN2O5				lincs	LSM-21882;	;formula	C26H29FN2O5
chebi:63322				4-phospho-3-dehydro-L-erythronic acid		4-O-phosphono-L-erythr-3-ulosonic acid	InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h3,6H,1H2,(H,7,8)(H2,9,10,11)/t3-/m0/s1	O[C@H](C(O)=O)C(=O)COP(O)(O)=O	3-keto-L-erythronic acid 4-phosphate	SMTGVDDLBJESIT-VKHMYHEASA-N	3-oxo-L-erythronic acid 4-phosphate	6-O-phosphono-D-xylo-hex-4-ulosonic acid	C4H7O8P	214.06730				pmid	163226;	;formula	C4H7O8P
chebi:39376				(E)-flucycloxuron		C25H20ClF2N3O3	InChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/b31-23+	PCKNFPQPGUWFHO-UQRQXUALSA-N	N-({4-[({[(1E)-(4-chlorophenyl)(cyclopropyl)methylene]amino}oxy)methyl]phenyl}carbamoyl)-2,6-difluorobenzamide	483.89423	Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CO\\N=C(/C2CC2)c2ccc(Cl)cc2)cc1		chebi:39375		formula	C25H20ClF2N3O3
chebi:92501				1-(4-nitrophenyl)-1-cyclopentanecarboxylic acid 2-(diethylamino)ethyl ester		CCN(CC)CCOC(=O)C1(CCCC1)C2=CC=C(C=C2)[N+](=O)[O-]	NSHMVLOWOAQFTP-UHFFFAOYSA-N	InChI=1S/C18H26N2O4/c1-3-19(4-2)13-14-24-17(21)18(11-5-6-12-18)15-7-9-16(10-8-15)20(22)23/h7-10H,3-6,11-14H2,1-2H3	C18H26N2O4	334.411				lincs	LSM-2626;	;formula	C18H26N2O4
chebi:84862				ethyl (11Z)-icosenoate		ethyl (11Z)-eicos-11-enoate	C22H42O2	BRACWSIXBQMMPL-QXMHVHEDSA-N	ethyl (11Z)-eicosenoate	ethyl (11Z)-icos-11-enoate	InChI=1S/C22H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h11-12H,3-10,13-21H2,1-2H3/b12-11-	338.56770	ethyl gondoate	CCCCCCCC\\C=C/CCCCCCCCCC(=O)OCC		chebi:13209		reaxys	1913152;	;formula	C22H42O2
chebi:89619				PC(18:1(9Z)/20:2(11Z,14Z))		Phosphatidylcholine(18:1/20:2)	Phosphatidylcholine(18:1w9/20:2w6)	Phosphatidylcholine(18:1n9/20:2n6)	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	MGYXVNKVMWUCEN-UETRTARBSA-N	Phosphatidylcholine(38:3)	GPCho(18:1/20:2)	PC aa C38:3	1-Oleoyl-2-eicosadienoyl-sn-glycero-3-phosphocholine	Lecithin	GPCho(18:1w9/20:2w6)	812.152	InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20-22,24,44H,6-13,15,17-19,23,25-43H2,1-5H3/b16-14-,22-20-,24-21-/t44-/m1/s1	PC(18:1n9/20:2n6)	C46H86NO8P	GPCho(18:1n9/20:2n6)	GPCho(38:3)	PC(18:1/20:2)	(2-{[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(38:3)	PC(18:1w9/20:2w6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08111;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H86NO8P;	;pmid	24023812
chebi:108919				1-(4-fluorophenyl)-3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		InChI=1S/C29H34FN5O4/c1-19-15-35(20(2)18-36)28(37)24-5-4-6-25(33-29(38)32-23-9-7-22(30)8-10-23)27(24)39-26(19)17-34(3)16-21-11-13-31-14-12-21/h4-14,19-20,26,36H,15-18H2,1-3H3,(H2,32,33,38)/t19-,20+,26-/m0/s1	535.611	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	VBGZKSFWINXWAF-UNVFRBQDSA-N	C29H34FN5O4				lincs	LSM-20317;	;formula	C29H34FN5O4
chebi:127358				(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		UOHQMYXKCBJNRU-FHAGJXEFSA-N	482.591	C27H35FN4O3	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC(=CC=C3)F)[C@H](C)CO	InChI=1S/C27H35FN4O3/c1-19-15-32(20(2)18-33)27(34)24-13-21(9-7-11-30(3)4)14-29-26(24)35-25(19)17-31(5)16-22-8-6-10-23(28)12-22/h6,8,10,12-14,19-20,25,33H,11,15-18H2,1-5H3/t19-,20-,25+/m1/s1				lincs	LSM-38916;	;formula	C27H35FN4O3
chebi:37101				(3R,4S)-3,4-epoxy-3,4-dihydrophenanthrene		194.22860	(1aR,9cS)-1a,9c-dihydrophenanthro[3,4-b]oxirene	C14H10O	O1[C@@H]2C=Cc3ccc4ccccc4c3[C@H]12	InChI=1S/C14H10O/c1-2-4-11-9(3-1)5-6-10-7-8-12-14(15-12)13(10)11/h1-8,12,14H/t12-,14-/m1/s1	SHJAOFFXDWCMOC-TZMCWYRMSA-N		chebi:25955		beilstein	1426466;	;formula	C14H10O
chebi:90504				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6(Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@]9(O[C@]([C@@H]([C@H](C9)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O)NC(C)=O)O)O[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O[C@H]%13[C@@H]([C@H]([C@@H]([C@H](O%13)CO)O[C@H]%14[C@@H]([C@H]([C@H]([C@H](O%14)CO)O)O[C@H]%15[C@@H]([C@H]([C@@H]([C@H](O%15)CO)O[C@H]%16[C@@H]([C@H]([C@H]([C@H](O%16)CO)O)O[C@]%17(O[C@]([C@@H]([C@H](C%17)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O)NC(C)=O)O)O[C@H]%18[C@@H]([C@H]([C@@H](O[C@@H]%18CO)O[C@H]%19[C@@H]([C@H](C(O[C@@H]%19CO)O)NC(C)=O)O)NC(C)=O)O	C140H230N10O102	Neu5Aca2-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-6(Neu5Aca2-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	3685.336	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	LCHUHZQEUPBYLZ-NQXLIHRTSA-N	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	InChI=1S/C140H230N10O102/c1-32(169)141-63-42(179)11-139(137(212)213,249-109(63)73(183)44(181)13-151)251-116-81(191)52(21-159)222-133(99(116)209)240-107-58(27-165)229-124(69(88(107)198)147-38(7)175)244-111-77(187)48(17-155)218-128(94(111)204)235-102-56(25-163)227-122(67(86(102)196)145-36(5)173)242-113-79(189)50(19-157)220-130(96(113)206)237-104-60(29-167)231-126(71(90(104)200)149-40(9)177)247-118-92(202)75(185)46(15-153)224-135(118)216-31-62-83(193)115(98(208)132(233-62)239-106-55(24-162)226-121(66(85(106)195)144-35(4)172)234-101-54(23-161)217-120(211)65(84(101)194)143-34(3)171)246-136-119(93(203)76(186)47(16-154)225-136)248-127-72(150-41(10)178)91(201)105(61(30-168)232-127)238-131-97(207)114(80(190)51(20-158)221-131)243-123-68(146-37(6)174)87(197)103(57(26-164)228-123)236-129-95(205)112(78(188)49(18-156)219-129)245-125-70(148-39(8)176)89(199)108(59(28-166)230-125)241-134-100(210)117(82(192)53(22-160)223-134)252-140(138(214)215)12-43(180)64(142-33(2)170)110(250-140)74(184)45(182)14-152/h42-136,151-168,179-211H,11-31H2,1-10H3,(H,141,169)(H,142,170)(H,143,171)(H,144,172)(H,145,173)(H,146,174)(H,147,175)(H,148,176)(H,149,177)(H,150,178)(H,212,213)(H,214,215)/t42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91+,92-,93-,94+,95+,96+,97+,98-,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120?,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136+,139-,140-/m0/s1				pmid	25568069;	;formula	C140H230N10O102
chebi:98598				N-[(4S,7R,8S)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C27H43N3O4/c1-6-9-26(31)28-22-12-13-24-23(14-22)27(32)29(4)17-25(33-5)19(2)15-30(20(3)18-34-24)16-21-10-7-8-11-21/h12-14,19-21,25H,6-11,15-18H2,1-5H3,(H,28,31)/t19-,20+,25-/m1/s1	C27H43N3O4	473.649	VSOIFNIWZGPCNV-OHUGHZGNSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3CCCC3)C		chebi:24995		lincs	LSM-9977;	;formula	C27H43N3O4
chebi:64168				beta-D-Manp-(1->2)-alpha-D-Manp		C12H22O11	2-O-beta-D-mannopyranosyl-alpha-D-mannopyranose	OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	beta-D-mannosyl-(1->2)-alpha-D-mannose	InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12+/m1/s1	beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose	HIWPGCMGAMJNRG-ONPLHCRPSA-N	Manbeta1->3Manalpha	342.29650	beta-D-Man-(1->2)-alpha-D-Man				reaxys	5482422;	;formula	C12H22O11;	;pmid	18788729	22326546
chebi:99283				(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(4-methoxyphenyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)OC)C(=O)NCC(F)(F)F	InChI=1S/C29H32F3N3O4S/c1-28(2,3)40(38)35-16-21-15-23(27(37)33-17-29(30,31)32)34-26(25(21)24(35)12-13-36)20-7-5-6-19(14-20)18-8-10-22(39-4)11-9-18/h5-11,14-15,24,36H,12-13,16-17H2,1-4H3,(H,33,37)/t24-,40-/m1/s1	KLCJYDRSSANISD-MMVPYHRJSA-N	575.644	C29H32F3N3O4S				lincs	LSM-10662;	;formula	C29H32F3N3O4S
chebi:78139				fatty alcohol 20:0		298.54690	O[*]	C20H42O	fatty alcohol 20:0		chebi:24026		formula	C20H42O
chebi:105580				N'-[(2-chlorophenyl)-oxomethyl]-2-thiophenecarbohydrazide		C1=CC=C(C(=C1)C(=O)NNC(=O)C2=CC=CS2)Cl	InChI=1S/C12H9ClN2O2S/c13-9-5-2-1-4-8(9)11(16)14-15-12(17)10-6-3-7-18-10/h1-7H,(H,14,16)(H,15,17)	GVUCBTUKYVLGSX-UHFFFAOYSA-N	C12H9ClN2O2S	280.732				lincs	LSM-16943;	;formula	C12H9ClN2O2S
chebi:2612				Alstonine		COC(=O)C1=CO[C@@H](C)[C@@H]2C[n+]3ccc4c([n-]c5ccccc45)c3C[C@H]12	C21H20N2O3	Alstonine	WYTGDNHDOZPMIW-RCBQFDQVSA-N	348.396	InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16-/m0/s1				cas	642-18-2	47485-83-6;	;kegg	C09028;	;knapsack	C00001683;	;formula	C21H20N2O3
chebi:80877				Nigakilactone M		C21H30O7	InChI=1S/C21H30O7/c1-9-6-12(27-5)18(25)19(3)11(9)7-13-20(4)17(19)16(24)15(23)10(2)21(20,26)8-14(22)28-13/h6,9-11,13,15-17,23-24,26H,7-8H2,1-5H3/t9-,10+,11+,13-,15+,16-,17-,19+,20-,21-/m1/s1	394.45870	COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@@H](C)[C@H](O)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C	JTUXCVKEZIPSKW-WMJZPHELSA-N				kegg	C17035;	;formula	C21H30O7
chebi:81454				gamma-L-Glutamyl-4-amino-2-hydroxybutyryl-[acp]		C9H15N2O5S	263.29100	gamma-L-Glutamyl-4-amino-2-hydroxybutyryl-[acyl carrier protein]	N[C@@H](CCC(=O)NCC[C@H](O)C(=O)S[*])C(O)=O	gamma-L-Glutamyl-4-amino-2-hydroxybutyryl-ACP				kegg	C18009;	;formula	C9H15N2O5S
chebi:3655		chebi:47330		chlorzoxazone		169.56500	chlorzoxazone	Oc1nc2cc(Cl)ccc2o1	chlorzoxazonum	chlorzoxane	Chlorzoxazone	5-chloro-2-benzoxazolol	5-chloro-2-hydroxybenzoxazole	5-chloro-2-benzoxazolinone	5-chloro-2-benzoxazolone	TZFWDZFKRBELIQ-UHFFFAOYSA-N	CHLORZOXAZONE	InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)	5-chlorobenzoxazolidone	chlorzoxazona	C7H4ClNO2	5-chloro-2(3H)-benzoxazolone	5-chlorobenzoxazolin-2-one	2-hydroxy-5-chlorobenzoxazole	5-chloro-1,3-benzoxazol-2-ol				wikipedia	Chlorzoxazone;	;lincs	LSM-6011;	;kegg	D00771	C07931;	;formula	C7H4ClNO2	169.56500;	;cas	95-25-0;	;patent	US2895877;	;pdbechem	CLW;	;reaxys	638882;	;beilstein	638882;	;hmdb	HMDB14500;	;drugbank	DB00356;	;pmid	17621748	12437348	16763012	23975871	24210069	21195386	16859676	11727787	10640318	25815637	6631711
chebi:130650				1-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-fluorophenyl)urea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	C30H41FN4O4	LXRLVBFXBBYPLC-GTNJKRJXSA-N	InChI=1S/C30H41FN4O4/c1-20-16-35(21(2)19-36)29(37)26-15-25(33-30(38)32-24-11-9-23(31)10-12-24)13-14-27(26)39-28(20)18-34(3)17-22-7-5-4-6-8-22/h9-15,20-22,28,36H,4-8,16-19H2,1-3H3,(H2,32,33,38)/t20-,21+,28-/m0/s1	540.670				lincs	LSM-42199;	;formula	C30H41FN4O4
chebi:105846				2-[[(5-chloro-2-pyridinyl)amino]methylidene]-1-cyclohexanone		C12H13ClN2O	InChI=1S/C12H13ClN2O/c13-10-5-6-12(15-8-10)14-7-9-3-1-2-4-11(9)16/h5-8H,1-4H2,(H,14,15)	C1CCC(=O)C(=CNC2=NC=C(C=C2)Cl)C1	SMFYRXPDOJIFSK-UHFFFAOYSA-N	236.698				lincs	LSM-17207;	;formula	C12H13ClN2O
chebi:125845				N-[[(2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-(dimethylamino)-N-propan-2-ylacetamide		InChI=1S/C24H37N3O2/c1-17(2)27(23(29)15-26(3)4)14-21-24(22(16-28)25-21)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h8,10-13,17,21-22,24-25,28H,5-7,9,14-16H2,1-4H3/t21-,22-,24-/m1/s1	XFERKZADWBLNSR-CQOQZXRMSA-N	C24H37N3O2	399.570	CC(C)N(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CCCCC3)C(=O)CN(C)C				lincs	LSM-37412;	;formula	C24H37N3O2
chebi:101292				1-[(4S,7S,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		ZWMNFEZEGHFZOH-DYLHXGEVSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4	C29H38N4O5	522.637	InChI=1S/C29H38N4O5/c1-19-16-33(27(34)14-21-10-11-21)20(2)18-38-25-13-12-23(31-29(36)30-22-8-6-5-7-9-22)15-24(25)28(35)32(3)17-26(19)37-4/h5-9,12-13,15,19-21,26H,10-11,14,16-18H2,1-4H3,(H2,30,31,36)/t19-,20-,26-/m0/s1		chebi:24995		lincs	LSM-12658;	;formula	C29H38N4O5
chebi:64874				1-acyl-2-hexadecanoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)		1-acyl-2-palmitoyl-sn-glycero-3-phospho-1D-myo-inositol	1-acyl-2-hexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol)	C26H47O13PR	1-acyl-2-palmitoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)	CCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	1-acyl-2-hexadecanoyl-sn-glycero-3-phospho-1D-myo-inositol		chebi:57880		formula	C26H47O13PR
chebi:76312				hexacosanedioate(2-)		hexacosanedioate	C26:0-DCA(2-)	InChI=1S/C26H50O4/c27-25(28)23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(29)30/h1-24H2,(H,27,28)(H,29,30)/p-2	424.65690	JJWZFUFNJNGKAF-UHFFFAOYSA-L	[O-]C(=O)CCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O	C26H48O4		chebi:133291	chebi:28965		formula	C26H48O4
chebi:107357				3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-methoxyethyl)-2-propenamide		XTLSBBIUZFKKRN-UHFFFAOYSA-N	InChI=1S/C14H15BrN2O4/c1-20-4-3-17-14(19)10(8-16)5-9-6-11(15)13(18)12(7-9)21-2/h5-7,18H,3-4H2,1-2H3,(H,17,19)	COCCNC(=O)C(=CC1=CC(=C(C(=C1)Br)O)OC)C#N	C14H15BrN2O4	355.184		chebi:24689		lincs	LSM-18711;	;formula	C14H15BrN2O4
chebi:100239				2-[(2R,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C29H38N4O6S	InChI=1S/C29H38N4O6S/c1-3-40(36,37)31-21-9-12-26-24(15-21)29(35)32(2)25-11-10-23(39-27(25)19-38-26)16-28(34)30-22-13-14-33(18-22)17-20-7-5-4-6-8-20/h4-9,12,15,22-23,25,27,31H,3,10-11,13-14,16-19H2,1-2H3,(H,30,34)/t22-,23+,25-,27-/m0/s1	570.702	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@H](CC[C@@H](O3)CC(=O)N[C@H]4CCN(C4)CC5=CC=CC=C5)N(C2=O)C	IJWLFSVDDGQQHF-STMVPXLDSA-N		chebi:35358		lincs	LSM-11616;	;formula	C29H38N4O6S
chebi:38536				acetaldehyde (E)-hydrazone		C2H6N2	58.08252	(1E)-acetaldehyde hydrazone	[H]\\C(C)=N/N	(1E)-ethylidenehydrazine	InChI=1S/C2H6N2/c1-2-4-3/h2H,3H2,1H3/b4-2+	SFYLHIMXJQGKGZ-DUXPYHPUSA-N		chebi:38535		beilstein	2202979;	;formula	C2H6N2
chebi:23075				glycotetraosylceramide		glycotetraosylceramides		chebi:36520		formula	
chebi:16689		chebi:57860	chebi:12911	chebi:20908	chebi:4099		D-apiose		D-Api	D-Apiose	3-C-(hydroxymethyl)-D-glycero-tetrose	Apiose	OCC(O)(CO)[C@@H](O)C=O	InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1	150.12990	3-C-Hydroxymethyltetrose	C5H10O5	D-apiose	AVGPOAXYRRIZMM-BYPYZUCNSA-N				cas	639-97-4;	;kegg	C01488;	;formula	C5H10O5
chebi:69438				3-hydroxy-2-methyl-4-pyrone		Vetol	C1(=C(C(C=CO1)=O)O)C	3-hydroxy-2-methylpyran-4-one	InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3	3-hydroxy-2-methyl-4-pyranone	Palatone	4H-Pyran-4-one, 3-hydroxy-2-methyl-	Maltol	126.110	C6H6O3	XPCTZQVDEJYUGT-UHFFFAOYSA-N	larixic acid	3-hydroxy-2-methyl-pyran-4-one	2-Methyl pyromeconic acid		chebi:131906		lincs	LSM-37076;	;kegg	C11918;	;formula	C6H6O3;	;cas	118-71-8;	;pmid	21848266;	;chemidplus	0000118718
chebi:74846				azaserine		L-beta-(diazoacetoxy)alanin	C5H7N3O4	azaserine	O-(diazoacetyl)-L-serine	L-azaserine	L-beta-(diazoacetoxy)alanine	L-serine diazoacetate	MZZGOOYMKKIOOX-VKHMYHEASA-N	L-serine diazoacetate ester	azaserinum	173.12680	azaserina	InChI=1S/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3H,2,6H2,(H,10,11)/t3-/m0/s1	N[C@@H](COC(=O)C=[N+]=[N-])C(O)=O		chebi:83822	chebi:33308		wikipedia	Azaserine;	;pdbechem	AZS;	;kegg	D03032	C19194;	;formula	C5H7N3O4;	;cas	115-02-6;	;patent	US3030388	US2996435;	;pmid	23101568	23301939	19136606	4951003	791808	7048085;	;metacyc	L-AZASERINE
chebi:62039				(S)-N(2)-carboxyethylguanosine		(S)-N(2)-(1-carboxyethyl)guanosine	355.30340	JYXKXKDWVWQIOH-LJRSMJOYSA-N	C[C@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O	InChI=1S/C13H17N5O7/c1-4(12(23)24)15-13-16-9-6(10(22)17-13)14-3-18(9)11-8(21)7(20)5(2-19)25-11/h3-5,7-8,11,19-21H,2H2,1H3,(H,23,24)(H2,15,16,17,22)/t4-,5+,7+,8+,11+/m0/s1	N-(9-beta-D-ribofuranosyl-6-oxo-6,9-dihydro-1H-purin-2-yl)-L-alanine	C13H17N5O7		chebi:62030		pmid	15487900;	;formula	C13H17N5O7
chebi:117959				N-[(2R,3S,6R)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide		C1C[C@@H]([C@@H](O[C@H]1CCNS(=O)(=O)C2=CC=CC=C2F)CO)NC(=O)CN3CCOCC3	InChI=1S/C20H30FN3O6S/c21-16-3-1-2-4-19(16)31(27,28)22-8-7-15-5-6-17(18(14-25)30-15)23-20(26)13-24-9-11-29-12-10-24/h1-4,15,17-18,22,25H,5-14H2,(H,23,26)/t15-,17+,18+/m1/s1	OCKURQXTXDTUJZ-NJAFHUGGSA-N	C20H30FN3O6S	459.534		chebi:22475		lincs	LSM-29408;	;formula	C20H30FN3O6S
chebi:68624				cis-abienol		cis-abienol	(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-[(2Z)-3-methylpenta-2,4-dien-1-yl]decahydronaphthalen-2-ol	ZAZVCYBIABTSJR-SZAPHMHZSA-N	290.48340	C20H34O	(12Z)-Abienol	[H][C@@]12CC[C@@](C)(O)[C@H](C\\C=C(\\C)C=C)[C@@]1(C)CCCC2(C)C	(Z)-Abienol	InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9,16-17,21H,1,8,10-14H2,2-6H3/b15-9-/t16-,17+,19-,20+/m0/s1	(Z)-Labda-12,14-dien-8-ol		chebi:26878		cas	17990-16-8;	;agr	IND20495864	IND83050722	IND91018865;	;pmid	22685082	22129092	6315213	8311442	21299139	22337889	20014852;	;formula	C20H34O;	;reaxys	2052449
chebi:107396				N-cyclopentyl-2-[2-oxolanylmethyl-(1-oxo-2-thiophen-2-ylethyl)amino]-2-thiophen-2-ylacetamide		C1CCC(C1)NC(=O)C(C2=CC=CS2)N(CC3CCCO3)C(=O)CC4=CC=CS4	C22H28N2O3S2	432.602	InChI=1S/C22H28N2O3S2/c25-20(14-18-9-4-12-28-18)24(15-17-8-3-11-27-17)21(19-10-5-13-29-19)22(26)23-16-6-1-2-7-16/h4-5,9-10,12-13,16-17,21H,1-3,6-8,11,14-15H2,(H,23,26)	CRZVIMUDNUKTIP-UHFFFAOYSA-N				lincs	LSM-18750;	;formula	C22H28N2O3S2
chebi:17617		chebi:6219	chebi:13103	chebi:58208	chebi:21295		L-fuculose		InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6-/m0/s1	164.15650	L-fuculose	6-deoxy-L-lyxo-hex-2-ulose	L-Fuculose	C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO	6-deoxy-L-tagatose	C6H12O5	QZNPNKJXABGCRC-LFRDXLMFSA-N				kegg	C01721;	;knapsack	C00019650;	;formula	C6H12O5
chebi:100193				N-[(1S,3R,4aR,9aS)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C1CCC(CC1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	InChI=1S/C28H32N2O7/c31-14-25-27-21(12-19(36-25)13-26(32)29-17-4-2-1-3-5-17)20-11-18(7-9-22(20)37-27)30-28(33)16-6-8-23-24(10-16)35-15-34-23/h6-11,17,19,21,25,27,31H,1-5,12-15H2,(H,29,32)(H,30,33)/t19-,21-,25+,27+/m1/s1	508.564	VAJXXPPWCPTEHE-FALQBERWSA-N	C28H32N2O7				lincs	LSM-11570;	;formula	C28H32N2O7
chebi:57521				beta-L-arabinose 1-phosphate(2-)		1-O-phosphonato-beta-L-arabinopyranose	C5H9O8P	InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+,5+/m0/s1	beta-L-arabinose 1-phosphate dianion	beta-L-arabinose 1-phosphate	beta-L-arabinopyranose 1-phosphate	O[C@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O	ILXHFXFPPZGENN-QMKXCQHVSA-L	228.09390				formula	C5H9O8P
chebi:127262				[(1R,2aS,8bS)-4-(3-methylphenyl)sulfonyl-2-(4-oxanylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		C24H30N2O4S	YBPZQQJGQWVWGL-SGNDLWITSA-N	CC1=CC(=CC=C1)S(=O)(=O)N2C[C@@H]3[C@@H]([C@@H](N3CC4CCOCC4)CO)C5=CC=CC=C52	InChI=1S/C24H30N2O4S/c1-17-5-4-6-19(13-17)31(28,29)26-15-22-24(20-7-2-3-8-21(20)26)23(16-27)25(22)14-18-9-11-30-12-10-18/h2-8,13,18,22-24,27H,9-12,14-16H2,1H3/t22-,23+,24+/m1/s1	442.573				lincs	LSM-38822;	;formula	C24H30N2O4S
chebi:30318				(S)-dihydrolipoic acid		(S)-DHLA	InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m0/s1	IZFHEQBZOYJLPK-ZETCQYMHSA-N	(6S)-6,8-dihydrothioctic acid	(6S)-6,8-disulfanyloctanoic acid	OC(=O)CCCC[C@H](S)CCS	SDHLA	208.34344	(6S)-6,8-dimercaptooctanoic acid	C8H16O2S2	(6S)-DHLA	(S)-6,8-dihydrothioctic acid		chebi:18047		beilstein	8204868;	;pmid	7651213;	;formula	C8H16O2S2
chebi:80043				Nodularin		C41H60N8O10	CO[C@@H](Cc1ccccc1)[C@@H](C)\\C=C(C)\\C=C\\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)\\C(=C\\C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O	InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1	IXBQSRWSVIBXNC-HSKGSTCASA-N	824.96270		chebi:25698		cas	118399-22-7;	;kegg	C15713;	;formula	C41H60N8O10
chebi:111031				1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C30H44N4O5	540.695	OWRRZEUGKXIWTQ-KYALDGGBSA-N	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h6-8,12-15,17,21-23,28,35H,9-11,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22+,23-,28-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-22474;	;formula	C30H44N4O5
chebi:105112				1-[2-(4-methoxyphenyl)-4-[oxo(1-pyrrolidinyl)methyl]-3-thiazolidinyl]-1-propanone		JUACLZGFRHBDOD-UHFFFAOYSA-N	C18H24N2O3S	CCC(=O)N1C(CSC1C2=CC=C(C=C2)OC)C(=O)N3CCCC3	348.462	InChI=1S/C18H24N2O3S/c1-3-16(21)20-15(17(22)19-10-4-5-11-19)12-24-18(20)13-6-8-14(23-2)9-7-13/h6-9,15,18H,3-5,10-12H2,1-2H3				lincs	LSM-16475;	;formula	C18H24N2O3S
chebi:47850				2H-phosphole		CTJCNGICLXYWOR-UHFFFAOYSA-N	84.05626	C4H5P	C1C=CC=P1	InChI=1S/C4H5P/c1-2-4-5-3-1/h1-3H,4H2	2H-phosphole		chebi:47849		formula	C4H5P
chebi:84707				beta-D-glucosyl-(1<->1')-N-tetracosanoylsphinganine		CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	C48H95NO8	InChI=1S/C48H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h41-43,45-48,50-51,53-55H,3-40H2,1-2H3,(H,49,52)/t41-,42+,43+,45+,46-,47+,48+/m0/s1	C24DH GlcCer	GlcCer(d18:0/24:0)	N-[(2S,3R)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadecan-2-yl]tetracosanamide	SNPQGCDJHZAVOB-BHDOBEISSA-N	814.26980	N-(tetracosanoyl)-1-beta-glucosyl-sphinganine		chebi:82919		formula	C48H95NO8;	;lipid_maps_instance	LMSP0501AA23
chebi:96778				1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea		InChI=1S/C28H43N7O4/c1-21-17-34(22(2)19-36)27(37)8-7-15-35-25(16-29-31-35)20-39-26(21)18-32(3)28(38)30-23-9-11-24(12-10-23)33-13-5-4-6-14-33/h9-12,16,21-22,26,36H,4-8,13-15,17-20H2,1-3H3,(H,30,38)/t21-,22-,26-/m0/s1	C28H43N7O4	541.687	WJAIMBKFVIKGAD-MCEYFSPLSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)[C@@H](C)CO		chebi:24995		lincs	LSM-8157;	;formula	C28H43N7O4
chebi:83875				N-acyl-(3-O-sulfo-D-galactosyl)sphingosine(1-)		N-acyl-(3O-sulfo-D-galactosyl)-sphing-4-enine	C25H45NO11SR	(3O-sulfo-D-galactosyl)-N-acylsphingosine(1-)	N-acyl-(3-O-sulfo-D-galactosyl)sphing-4-enine(1-)	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC([*])=O		chebi:84732		formula	C25H45NO11SR
chebi:70259				4'-O-methylepigallocatechin-3-O-ferulate		496.46280	XDTJJIJEOFWRLC-JLRMUMSLSA-N	InChI=1S/C26H24O10/c1-33-22-7-13(3-5-17(22)28)4-6-24(32)35-23-12-16-18(29)10-15(27)11-21(16)36-25(23)14-8-19(30)26(34-2)20(31)9-14/h3-11,23,25,27-31H,12H2,1-2H3/b6-4+/t23-,25-/m1/s1	COc1cc(\\C=C\\C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(OC)c(O)c2)ccc1O	C26H24O10				pmid	21080642;	;formula	C26H24O10
chebi:96104				4-fluoro-N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		592.702	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	NAXOUWLFRBOFLI-VKIDHGPPSA-N	C28H33FN2O7S2	InChI=1S/C28H33FN2O7S2/c1-19-16-31(20(2)18-32)40(35,36)28-14-9-21(24-7-5-6-8-25(24)37-4)15-26(28)38-27(19)17-30(3)39(33,34)23-12-10-22(29)11-13-23/h5-15,19-20,27,32H,16-18H2,1-4H3/t19-,20+,27-/m0/s1		chebi:35358		lincs	LSM-7483;	;formula	C28H33FN2O7S2
chebi:63220				8-oxo-dGTP		8-oxodeoxyguanosine triphosphate	C10H16N5O14P3	InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1	8-oxo-7,8-dihydro-2'-deoxyguanosine 5'-triphosphate	Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O3)c(=O)[nH]c2c(=O)[nH]1	BUZOGVVQWCXXDP-VPENINKCSA-N	2'-deoxy-8-oxo-7,8-dihydroguanosine 5'-(tetrahydrogen triphosphate)	523.18040	8-oxo-7,8-dihydro-2'-dGTP		chebi:37042		cas	139307-94-1;	;reaxys	8373155;	;pmid	17804481	15850400;	;formula	C10H16N5O14P3;	;metacyc	CPD0-1905
chebi:23796				diiodotyrosine				chebi:24865		formula	
chebi:15040				retinyl palmitate		C36H60O2	3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate		chebi:25835		formula	C36H60O2
chebi:91495				3-hydroxy-2-phenylpropanoic acid (8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) ester		332.458	InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1	C20H30NO3	CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C	OEXHQOGQTVQTAT-UHFFFAOYSA-N				lincs	LSM-1268;	;formula	C20H30NO3
chebi:166055				trimellitic acid		1,2,4-Tricarboxybenzene	1,2,4-Benzenetricarboxylic acid	4-Carboxyphthalic acid	Benzene-1,2,4-tricarboxylic acid	210.14030	1,3,4-Benzenetricarboxylic acid	InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)	benzene-1,2,4-tricarboxylic acid	1,4,5-Benzenetricarboxylic acid	OC(=O)c1ccc(C(O)=O)c(c1)C(O)=O	ARCGXLSVLAOJQL-UHFFFAOYSA-N	TMA	C9H6O6		chebi:27093		cas	528-44-9;	;beilstein	2214815;	;formula	C9H6O6
chebi:30851		chebi:8105	chebi:26009	chebi:45005		keto-phenylpyruvic acid		Phenylpyruvate	164.15802	BTNMPGBKDVTSJY-UHFFFAOYSA-N	beta-phenylpyruvic acid	2-oxo-3-phenylpropanoic acid	Phenylbrenztraubensaeure	C9H8O3	3-PHENYLPYRUVIC ACID	3-phenylpyruvic acid	Phenylpyruvic acid	3-Phenyl-2-oxopropanoate	3-phenyl-2-oxopropanoic acid	alpha-Ketohydrocinnamic acid	InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)	keto-Phenylpyruvate	alpha-oxo-benzenepropanoic acid	OC(=O)C(=O)Cc1ccccc1		chebi:35910		wikipedia	Phenylpyruvic_acid;	;pdbechem	PPY;	;kegg	C00166;	;formula	C9H8O3;	;beilstein	2207312;	;ecmdb	ECMDB00205;	;reaxys	2207312;	;cas	156-06-9;	;hmdb	HMDB00205;	;ymdb	YMDB00786;	;gmelin	972243;	;drugbank	DB03884;	;knapsack	C00000751;	;pmid	9869358	16742815	2291475	20504690	719897	8216688	132040	153583	4025205
chebi:69151				pouoside B		736.92900	InChI=1S/C40H64O12/c1-22(11-14-27(44)19-24(3)29(49-25(4)42)20-28-23(2)13-16-32(45)38(28,6)7)12-15-31-39(8,9)33(17-18-40(31,10)52-26(5)43)51-37-36(48)35(47)34(46)30(21-41)50-37/h11,13,19,27-31,33-37,41,44,46-48H,12,14-18,20-21H2,1-10H3/b22-11+,24-19+/t27-,28-,29+,30-,31+,33+,34+,35+,36-,37+,40+/m1/s1	C40H64O12	[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\\C(C)=C\\C[C@@H](O)\\C=C(/C)[C@H](C[C@@H]2C(C)=CCC(=O)C2(C)C)OC(C)=O)C1(C)C	YULYSYYKHQZNHG-IYARCOAASA-N				chemspider	10255891;	;pmid	22148280;	;formula	C40H64O12
chebi:94877				1-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-fluorophenyl)urea		InChI=1S/C29H32ClFN4O6S/c1-18-15-35(19(2)17-36)28(37)24-5-4-6-25(33-29(38)32-22-11-9-21(31)10-12-22)27(24)41-26(18)16-34(3)42(39,40)23-13-7-20(30)8-14-23/h4-14,18-19,26,36H,15-17H2,1-3H3,(H2,32,33,38)/t18-,19-,26-/m0/s1	619.106	C29H32ClFN4O6S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO	OZYYCECXSZQYIA-DGUDUIIESA-N		chebi:35358		lincs	LSM-6096;	;formula	C29H32ClFN4O6S
chebi:109099				6-amino-4-(2,3-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile		InChI=1S/C22H20N4O3/c1-13-18-19(15-10-7-11-17(27-2)20(15)28-3)16(12-23)21(24)29-22(18)26(25-13)14-8-5-4-6-9-14/h4-11,19H,24H2,1-3H3	C22H20N4O3	388.420	CC1=NN(C2=C1C(C(=C(O2)N)C#N)C3=C(C(=CC=C3)OC)OC)C4=CC=CC=C4	NMWKXTVRWVZUGE-UHFFFAOYSA-N				lincs	LSM-20497;	;formula	C22H20N4O3
chebi:77416				(13Z)-docosen-1-ol		(Z)-docos-13-enol	CFOQKXQWGLAKSK-KTKRTIGZSA-N	Docosen-(13)-ol-(1)	CCCCCCCC\\C=C/CCCCCCCCCCCCO	InChI=1S/C22H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h9-10,23H,2-8,11-22H2,1H3/b10-9-	(13Z)-docosen-1-ol	(13Z)-docosenol	erucyl alcohol	(13Z)-docos-13-en-1-ol	cis-13-docosen-1-ol	324.58420	C22H44O		chebi:78149	chebi:77396		cas	629-98-1;	;patent	WO9811887;	;reaxys	1727027;	;formula	C22H44O;	;pmid	6106667	6121886
chebi:127134				(5S,8R)-8-[(4-methoxyphenyl)methyl]-5-phenyl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		C23H26N4O3	InChI=1S/C23H26N4O3/c1-29-21-11-7-17(8-12-21)13-19-9-10-20-14-24-26-27(20)16-30-15-22(25-23(19)28)18-5-3-2-4-6-18/h2-8,11-12,14,19,22H,9-10,13,15-16H2,1H3,(H,25,28)/t19-,22-/m1/s1	COC1=CC=C(C=C1)C[C@H]2CCC3=CN=NN3COC[C@@H](NC2=O)C4=CC=CC=C4	RPEPJDZJYGGDNL-DENIHFKCSA-N	406.478		chebi:51683		lincs	LSM-38696;	;formula	C23H26N4O3
chebi:17690		chebi:10904	chebi:237	chebi:18583		(5-L-glutamyl)-L-amino acid		L-gamma-glutamyl-L-amino acid	N[C@@H](CCC(=O)N[C@@H]([*])C(O)=O)C(O)=O	(5-L-glutamyl)-L-amino acid		chebi:18584		kegg	C03740
chebi:119152				3-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]benzamide		C20H27FN4O3	QKYXERGZTDIPLJ-ZIFCJYIRSA-N	390.453	CC(C)C1=CN(N=N1)CC[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	InChI=1S/C20H27FN4O3/c1-13(2)18-11-25(24-23-18)9-8-16-6-7-17(19(12-26)28-16)22-20(27)14-4-3-5-15(21)10-14/h3-5,10-11,13,16-17,19,26H,6-9,12H2,1-2H3,(H,22,27)/t16-,17+,19-/m1/s1				lincs	LSM-30601;	;formula	C20H27FN4O3
chebi:123694				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C30H45N3O6S/c1-22-19-33(23(2)21-34)30(35)27-18-25(31(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-32(6)40(36,37)26-13-8-7-9-14-26/h7-9,13-16,18,22-24,29,34H,10-12,17,19-21H2,1-6H3/t22-,23-,24-,29+/m0/s1	C30H45N3O6S	GPFIDTWNGXWRJK-HGPRPZRGSA-N	575.762	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-35136;	;formula	C30H45N3O6S
chebi:72540				sphingomyelin 44:3		838.692732	SM(44:3)	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	sphingomyelin(44:3)	SM 44:3	C49H95N2O6P		chebi:64583		formula	C49H95N2O6P
chebi:99329				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	602.806	InChI=1S/C33H54N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24+,25+,30+/m0/s1	C33H54N4O6	PLFJTCJSGHSPAZ-RZDWVWPCSA-N		chebi:24995		lincs	LSM-10708;	;formula	C33H54N4O6
chebi:18021		chebi:26054	chebi:8147	chebi:14812		phosphoenolpyruvate		2-(phosphonooxy)-2-propenoate	2-hydroxy-2-propenoate phosphate (ester)	2-(phosphonooxy)acrylate	C3H4O6P	2-(phosphonooxy)prop-2-enoate	167.03402	DTBNBXWJWCWCIK-UHFFFAOYSA-M	O-phosphono-enol-pyruvate	PHOSPHOENOLPYRUVATE	InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-1	Phosphoenolpyruvate	2-hydroxy-2-propenoate (dihydrogen phosphate) (ester)	phosphoenolpyruvate(1-)	PEP	OP(O)(=O)OC(=C)C([O-])=O		chebi:35757		cas	73-89-2;	;pdbechem	PEP;	;kegg	C00074;	;reaxys	3946007;	;formula	C3H4O6P
chebi:117912				1-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]-3-(4-methoxyphenyl)urea		COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCN3C=C(N=N3)C4=CC=CC=N4	InChI=1S/C23H28N6O4/c1-32-17-7-5-16(6-8-17)25-23(31)26-20-10-9-18(33-22(20)15-30)11-13-29-14-21(27-28-29)19-4-2-3-12-24-19/h2-8,12,14,18,20,22,30H,9-11,13,15H2,1H3,(H2,25,26,31)/t18-,20+,22+/m0/s1	YPLZJHKSEUDEKT-CZTZKLFOSA-N	452.507	C23H28N6O4				lincs	LSM-29361;	;formula	C23H28N6O4
chebi:28947		chebi:1939		(5-oxo-2-sulfo-2,5-dihydrofuran-2-yl)acetic acid		WEEOYKXHMIPYQX-UHFFFAOYSA-N	InChI=1S/C6H6O7S/c7-4(8)3-6(14(10,11)12)2-1-5(9)13-6/h1-2H,3H2,(H,7,8)(H,10,11,12)	4-Carboxymethyl-4-sulfobut-2-en-4-olide	OC(=O)CC1(OC(=O)C=C1)S(O)(=O)=O	C6H6O7S	4-Sulfolactone	222.17300	(5-oxo-2-sulfo-2,5-dihydrofuran-2-yl)acetic acid		chebi:33551	chebi:23730		kegg	C06676;	;formula	C6H6O7S
chebi:93766				4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-pyrimidinone		263.199	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F	C9H11F2N3O4	InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)	SDUQYLNIPVEERB-UHFFFAOYSA-N		chebi:19255		lincs	LSM-4273;	;formula	C9H11F2N3O4
chebi:64796				2-deoxy-scyllo-inosose		162.14060	2-Deoxyinosose	O[C@@H]1CC(=O)[C@@H](O)[C@H](O)[C@H]1O	GZYCZKBRQBKGJW-FSZQNWAESA-N	2L-(2,4/3,5)-2,3,4,5-tetrahydroxycyclohexan-1-one	(2S,3R,4S,5R)-2,3,4,5-tetrahydroxycyclohexanone	2-deoxy-L-scyllo-inosose	C6H10O5	InChI=1S/C6H10O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-7,9-11H,1H2/t2-,4+,5-,6-/m1/s1		chebi:64809		kegg	C17209;	;reaxys	8315187;	;metacyc	CPD-14120;	;formula	C6H10O5;	;pmid	9207913
chebi:73172				acifluorfen		5-(2-Chloro-alpha,alpha,alpha-trifluoro-p-tolyloxy)-2-nitrobenzoic acid	5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid	NUFNQYOELLVIPL-UHFFFAOYSA-N	Blazer	InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)	2-nitro-5-(2-chloro-4-(trifluoromethyl)phenoxy)benzoic acid	361.65700	C14H7ClF3NO5	acifluorfene	OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O		chebi:35618	chebi:22723	chebi:25384		wikipedia	Acifluorfen;	;pdbechem	ACJ;	;hmdb	HMDB37112;	;formula	C14H7ClF3NO5;	;cas	50594-66-6;	;patent	EP0706993;	;reaxys	2953865;	;pmid	8089433	11600024	8761738	2211482	11837431	7697001	2813868	11455817;	;metacyc	ACIFLUORFEN
chebi:132680				alkyl,acyl-sn-glycero-3-phosphoglycerol		C6H13O8P	244.137	[C@](CO*)(O*)([H])COP(OCC(CO)O)(=O)O		chebi:17517		formula	C6H13O8P
chebi:17703		chebi:1311	chebi:19816	chebi:11665		26-hydroxycholesterol		FYHRJWMENCALJY-CCDZVGGQSA-N	InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1	Cholest-5-ene-3beta,26-diol	402.65294	27-Hydroxycholesterol	26-hydroxycholesterol	cholest-5-ene-3beta,26-diol	Cholest-5-ene-3beta,27-diol	C27H46O2	26-Hydroxycholesterol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO				beilstein	4708620;	;kegg	C15610	C06340;	;formula	C27H46O2;	;lipid_maps_instance	LMST01010057;	;cas	13095-61-9	20380-11-4;	;pmid	19761868
chebi:111981				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C25H35N3O5S/c1-18-14-28(15-20-9-7-6-8-10-20)19(2)17-33-23-13-21(26-34(5,30)31)11-12-22(23)25(29)27(3)16-24(18)32-4/h6-13,18-19,24,26H,14-17H2,1-5H3/t18-,19+,24+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3	BSRUCCSBFZPCQT-IMWIBFENSA-N	489.630	C25H35N3O5S		chebi:24995		lincs	LSM-23394;	;formula	C25H35N3O5S
chebi:91074				phosphatidylserine 43:6(1-)		C49H83NO10P	PS(43:6)	[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)[O-])[NH3+])(=O)[O-])OC(=O)*	PS 43:6	876.575462	phosphatidylserine(43:6)		chebi:57262		formula	C49H83NO10P
chebi:88700				4-hydroxybenzoic acid-4-O-sulphate		RJTYSXVYCZAUHE-UHFFFAOYSA-N	InChI=1S/C7H6O6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)	C=1(C=CC(=CC1)OS(=O)(=O)O)C(=O)O	218.185	4-sulfooxybenzoic acid	4-(sulfooxy)benzoic acid	C7H6O6S		chebi:22723		hmdb	HMDB59982;	;pmid	22827565;	;formula	C7H6O6S
chebi:85744				triacylglycerol 55:6		TAG(55:6)	[*]C(=O)OCC(COC([*])=O)OC([*])=O	TG(55:6)	893.413	C58H100O6		chebi:17855		formula	C58H100O6
chebi:66337				xylocarpin J		[H][C@]12CC[C@@]3(C)[C@@H](OC(=O)C[C@@]3([H])[C@@]11CC3[C@H](OC(=O)C(\\C)=C\\C)C(C)(C)[C@H](CC(=O)OC)[C@]2(C)[C@@]3(O)O1)c1ccoc1	(4R,4aR,6aR,6bS,7S,9S,10aS,11aS,11bR)-4-(furan-3-yl)-10a-hydroxy-7-(2-methoxy-2-oxoethyl)-4a,6b,8,8-tetramethyl-2-oxododecahydro-2H,4H-10,11a-methano[1]benzofuro[2,3-f]isochromen-9-yl (2E)-2-methylbut-2-enoate	C32H42O9	570.67050	MCBIVWOLAJXDRK-JFEOFFBYSA-N	InChI=1S/C32H42O9/c1-8-17(2)27(35)40-26-19-15-31-20(30(6,32(19,36)41-31)21(28(26,3)4)13-23(33)37-7)9-11-29(5)22(31)14-24(34)39-25(29)18-10-12-38-16-18/h8,10,12,16,19-22,25-26,36H,9,11,13-15H2,1-7H3/b17-8+/t19?,20-,21+,22-,25+,26+,29-,30-,31-,32+/m1/s1		chebi:51702	chebi:25248	chebi:18946		reaxys	19095376;	;formula	C32H42O9
chebi:15343		chebi:40533	chebi:2383	chebi:13703	chebi:22158		acetaldehyde		acetic aldehyde	Acetaldehyde	C2H4O	Acetaldehyd	[H]C(C)=O	IKHGUXGNUITLKF-UHFFFAOYSA-N	Ethanal	44.05256	ACETALDEHYDE	Azetaldehyd	ethyl aldehyde	acetaldehydes	acetaldehyde	InChI=1S/C2H4O/c1-2-3/h2H,1H3		chebi:17478		wikipedia	Acetaldehyde;	;um-bbd_compid	c0160;	;lincs	LSM-37193;	;kegg	C00084;	;formula	C2H4O;	;beilstein	505984;	;pdbechem	ACU;	;knapsack	C00007392;	;reaxys	505984;	;cas	75-07-0;	;hmdb	HMDB00990;	;gmelin	779;	;pmid	4239189	24326678	11058591	6036728	15239123	2233695	11087437	16485909	24282063	19396661	18001279	15833031	5526694	11290854	110589	24503565	16404561	9171333	7163973
chebi:79879				B-Norcholesterol		C26H44O	3beta-Hydroxy-B-norcholest-5-ene	WEZNLBQEKWESKA-XSLNCIIRSA-N	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C26H44O/c1-17(2)7-6-8-18(3)22-9-10-23-21-16-19-15-20(27)11-13-25(19,4)24(21)12-14-26(22,23)5/h16-18,20-24,27H,6-15H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26-/m1/s1	372.62700				kegg	C15378;	;formula	C26H44O
chebi:17253		chebi:18863	chebi:484	chebi:11139		1,2-benzoquinone		o-quinone	1,2-Benzoquinone	1,2-benzoquinone	2-benzoquinone	WOAHJDHKFWSLKE-UHFFFAOYSA-N	C6H4O2	catechol quinone	o-benzoquinone	cyclohexa-3,5-diene-1,2-dione	3,5-cyclohexadiene-1,2-dione	108.09476	InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H	O=C1C=CC=CC1=O	ortho-benzoquinone		chebi:132123	chebi:39439		wikipedia	1\,2-Benzoquinone;	;beilstein	2038185;	;kegg	C02351;	;formula	C6H4O2;	;gmelin	26767;	;cas	583-63-1
chebi:103609				1-[[(3S,9S,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		C33H49N5O6	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	611.773	YYAGCQUXHYGTOT-YDXRHMNESA-N	InChI=1S/C33H49N5O6/c1-22(2)34-33(42)37(6)20-30-23(3)19-38(24(4)21-39)31(40)28-18-27(36-32(41)35-26-13-8-7-9-14-26)15-16-29(28)44-25(5)12-10-11-17-43-30/h7-9,13-16,18,22-25,30,39H,10-12,17,19-21H2,1-6H3,(H,34,42)(H2,35,36,41)/t23-,24+,25-,30+/m0/s1		chebi:24995		lincs	LSM-14953;	;formula	C33H49N5O6
chebi:92876				LSM-3111		InChI=1S/C44H43N3O9/c1-45-18-16-29-23-37(51-3)39-25-33(29)34(45)20-26-6-13-32(14-7-26)54-38-22-27(8-15-36(38)56-44(48)28-9-11-31(12-10-28)47(49)50)21-35-41-30(17-19-46(35)2)24-40(52-4)42(53-5)43(41)55-39/h6-15,22-25,34-35H,16-21H2,1-5H3/t34-,35+/m0/s1	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC(=O)C8=CC=C(C=C8)[N+](=O)[O-])OC	PUAVTDKYTXNVBU-OIDHKYIRSA-N	C44H43N3O9	757.829				lincs	LSM-3111;	;formula	C44H43N3O9
chebi:93669				4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-ethyl-1-benzopyran-2-one		NNKOHTRHDXDDIU-UHFFFAOYSA-N	C23H25NO4	CCC1=CC2=C(C=C1)C(=CC(=O)O2)CN3CCC4=CC(=C(C=C4C3)OC)OC	InChI=1S/C23H25NO4/c1-4-15-5-6-19-18(12-23(25)28-20(19)9-15)14-24-8-7-16-10-21(26-2)22(27-3)11-17(16)13-24/h5-6,9-12H,4,7-8,13-14H2,1-3H3	379.450				lincs	LSM-4145;	;formula	C23H25NO4
chebi:133853				azanigerone B		BIATXOJBBJSKDT-UHFFFAOYSA-N	C21H28O6	C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(OC2)CC(O)C	InChI=1S/C21H28O6/c1-6-12(2)7-13(3)20(25)27-21(5)18(23)10-15-9-16(8-14(4)22)26-11-17(15)19(21)24/h9-14,22H,6-8H2,1-5H3	376.444				formula	C21H28O6
chebi:122122				5-hydroxy-2-(phenoxymethyl)-3-benzofurancarboxylic acid ethyl ester		InChI=1S/C18H16O5/c1-2-21-18(20)17-14-10-12(19)8-9-15(14)23-16(17)11-22-13-6-4-3-5-7-13/h3-10,19H,2,11H2,1H3	312.317	WMKWHWVWSKDZQK-UHFFFAOYSA-N	C18H16O5	CCOC(=O)C1=C(OC2=C1C=C(C=C2)O)COC3=CC=CC=C3				lincs	LSM-33565;	;formula	C18H16O5
chebi:86467				O-(hydroxyvaleryl)carnitine		C12H23NO5	hydroxyvalerylcarnitines	261.31472	O-(hydroxyvaleryl)carnitines	C[N+](C)(C)CC(CC([O-])=O)OC([*])=O	hydroxyvalerylcarnitine		chebi:17387		formula	C12H23NO5
chebi:110990				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		553.734	ZGCRSIABJPRXFC-DNHJLFCISA-N	InChI=1S/C32H47N3O5/c1-23-20-35(24(2)22-36)32(38)28-19-27(33(4)5)15-16-29(28)40-25(3)12-10-11-17-39-30(23)21-34(6)31(37)18-26-13-8-7-9-14-26/h7-9,13-16,19,23-25,30,36H,10-12,17-18,20-22H2,1-6H3/t23-,24-,25-,30+/m0/s1	C32H47N3O5	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3		chebi:24995		lincs	LSM-22434;	;formula	C32H47N3O5
chebi:38103				(7R)-salutaridinol		C19H23NO4	3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-4,7beta-diol	COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@H]1O	329.39026	7-epi-salutaridinol	LLSADFZHWMEBHH-LPMFXHHGSA-N	salutaridinol-I	InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/t13-,14-,19+/m1/s1		chebi:26600		beilstein	1552913;	;formula	C19H23NO4
chebi:17871		chebi:1552	chebi:11835	chebi:20078		3-hydroxypropanal		InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2	C3H6O2	3-Hydroxypropanal	[H]C(=O)CCO	74.07854	3-hydroxypropanal	AKXKFZDCRYJKTF-UHFFFAOYSA-N		chebi:26282	chebi:73359		cas	2134-29-4;	;kegg	C00969;	;formula	C3H6O2
chebi:105924				N-(4,5-dihydrothiazol-2-yl)-2-thiophen-2-yl-4-quinolinecarboxamide		C17H13N3OS2	InChI=1S/C17H13N3OS2/c21-16(20-17-18-7-9-23-17)12-10-14(15-6-3-8-22-15)19-13-5-2-1-4-11(12)13/h1-6,8,10H,7,9H2,(H,18,20,21)	ZFRKOHPNQZAMPX-UHFFFAOYSA-N	C1CSC(=N1)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CS4	339.437				lincs	LSM-17285;	;formula	C17H13N3OS2
chebi:117800				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		576.750	GAZXHMFIMHCKKU-HIAVRWOZSA-N	InChI=1S/C29H44N4O6S/c1-21-17-33(22(2)20-34)29(35)26-16-25(31-40(5,36)37)9-10-27(26)39-23(3)8-6-7-15-38-28(21)19-32(4)18-24-11-13-30-14-12-24/h9-14,16,21-23,28,31,34H,6-8,15,17-20H2,1-5H3/t21-,22-,23+,28+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	C29H44N4O6S		chebi:24995		lincs	LSM-29249;	;formula	C29H44N4O6S
chebi:91507				2-methyl-1-[1,3,7,9-tetrahydroxy-4,6-dimethyl-8-(2-methyl-1-oxobutyl)-2-dibenzofuranyl]-1-butanone		C24H28O7	SGFCERQKVVMREN-UHFFFAOYSA-N	InChI=1S/C24H28O7/c1-7-9(3)17(25)15-19(27)11(5)23-13(21(15)29)14-22(30)16(18(26)10(4)8-2)20(28)12(6)24(14)31-23/h9-10,27-30H,7-8H2,1-6H3	428.476	CCC(C)C(=O)C1=C(C2=C(C(=C1O)C)OC3=C2C(=C(C(=C3C)O)C(=O)C(C)CC)O)O				lincs	LSM-1285;	;formula	C24H28O7
chebi:49301				hydrindane		InChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2	hexahydroindan	C1CCC2CCCC2C1	Hydrindan	124.22334	bicyclo[4.3.0]nonane	C9H16	octahydro-1H-indene	BNRNAKTVFSZAFA-UHFFFAOYSA-N				cas	496-10-6;	;patent	WO2011027755;	;beilstein	2321743;	;pmid	20711484;	;formula	C9H16
chebi:75634				L-erythro-3-methylmalyl-CoA(5-)		(2R,3S)-beta-methylmalyl-CoA	OTENCPQKSBPYCM-IGVLTWCCSA-I	C26H37N7O20P3S	InChI=1S/C26H42N7O20P3S/c1-12(16(35)24(39)40)25(41)57-7-6-28-14(34)4-5-29-22(38)19(37)26(2,3)9-50-56(47,48)53-55(45,46)49-8-13-18(52-54(42,43)44)17(36)23(51-13)33-11-32-15-20(27)30-10-31-21(15)33/h10-13,16-19,23,35-37H,4-9H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t12-,13+,16+,17+,18+,19-,23+/m0/s1	C[C@@H]([C@@H](O)C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	L-erythro-3-methylmalyl-coenzyme A	892.59300				metacyc	CPD-9409;	;formula	C26H37N7O20P3S;	;pmid	18065535
chebi:81196				3-Keto-scyllo-inosamine		InChI=1S/C6H11NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-4,6,8-10,12H,7H2/t1-,2-,3+,4+,6-/m0/s1	177.15520	N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O	QLDKHEMAGFIRMK-URDJKYRMSA-N	C6H11NO5				kegg	C17576;	;formula	C6H11NO5
chebi:32178				Talc		3Mg.4O3Si	Talc				cas	14807-96-6;	;kegg	C19292	C12281	D01084;	;formula	3Mg.4O3Si
chebi:125799				(1R,2aR,8bR)-1-(hydroxymethyl)-2-[2-(4-morpholinyl)-1-oxoethyl]-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		BIVWTSHLSFNMQV-CMKODMSKSA-N	CCCNC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)CN3CCOCC3)CO)C4=CC=CC=C41	C21H30N4O4	402.488	InChI=1S/C21H30N4O4/c1-2-7-22-21(28)24-12-17-20(15-5-3-4-6-16(15)24)18(14-26)25(17)19(27)13-23-8-10-29-11-9-23/h3-6,17-18,20,26H,2,7-14H2,1H3,(H,22,28)/t17-,18-,20+/m0/s1				lincs	LSM-37368;	;formula	C21H30N4O4
chebi:115395				N-[(5R,6S,9S)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)C3CC3)C)OC)C	VQXGITUCISALNO-QYWGDWMGSA-N	InChI=1S/C24H35N3O5/c1-6-22(28)25-18-9-10-19-20(11-18)32-14-16(3)27(23(29)17-7-8-17)12-15(2)21(31-5)13-26(4)24(19)30/h9-11,15-17,21H,6-8,12-14H2,1-5H3,(H,25,28)/t15-,16-,21-/m0/s1	C24H35N3O5	445.553		chebi:24995		lincs	LSM-26852;	;formula	C24H35N3O5
chebi:32968				alpha-D-fructofuranose 1,6-bisphosphate(4-)		O[C@H]1[C@H](O)[C@](O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O	1,6-di-O-phosphonato-alpha-D-fructofuranose	InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6+/m1/s1	C6H10O12P2	336.08392	RNBGYGVWRKECFJ-ZXXMMSQZSA-J	alpha-D-fructofuranose 1,6-bisphosphate		chebi:49299		formula	C6H10O12P2
chebi:93125				3-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4-isoxazolyl]methoxy]phenyl]ethenyl]benzoic acid		InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)	CC(C)C1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)COC3=CC(=C(C=C3)C=CC4=CC(=CC=C4)C(=O)O)Cl	C28H22Cl3NO4	BYTNEISLBIENSA-UHFFFAOYSA-N	542.838				lincs	LSM-3435;	;formula	C28H22Cl3NO4
chebi:117563				2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		IOAZXSSJEHBWSP-DJOAJLSESA-N	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC(=CC=C5)F	C27H26F2N2O6S	InChI=1S/C27H26F2N2O6S/c28-17-4-7-21(8-5-17)38(34,35)31-19-6-9-24-22(11-19)23-12-20(36-25(15-32)27(23)37-24)13-26(33)30-14-16-2-1-3-18(29)10-16/h1-11,20,23,25,27,31-32H,12-15H2,(H,30,33)/t20-,23+,25+,27-/m1/s1	544.569		chebi:35358		lincs	LSM-29012;	;formula	C27H26F2N2O6S
chebi:85370				4-hydroxy-1-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2-oxo-1,2-dihydro-3-quinolinecarboxamide		Cc1cnc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)s1	InChI=1S/C15H13N3O3S/c1-8-7-16-15(22-8)17-13(20)11-12(19)9-5-3-4-6-10(9)18(2)14(11)21/h3-7,19H,1-2H3,(H,16,17,20)	C15H13N3O3S	4-hydroxy-1-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2-oxo-1,2-dihydro-3-quinolinecarboxamide	315.34700	NFVLZWAGENKRDR-UHFFFAOYSA-N		chebi:29347		reaxys	26434479;	;formula	C15H13N3O3S;	;pmid	21390037
chebi:131876				HpEPE(1-)		hydroperoxyicosapentaenoates	HpEPE anions	hydroperoxyicosapentaenoate	HpEPE anion	hydroperoxyeicosapentaenoate	hydroperoxyeicosapentaenoates		chebi:64012	chebi:62937		formula	
chebi:15557		chebi:249	chebi:10919	chebi:18592		15-dehydro-prostaglandin D2		CCCCCC(=O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC(O)=O)[C@@H](O)CC1=O	(5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate	350.44920	(5Z,13E)-9alpha-hydroxy-11,15-dioxoprosta-5,13-dienoic acid	XEQAHADLFLAPQL-RBIQQSKKSA-N	15-deoxy-15-oxo-prostaglandin D2	C20H30O5	InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+/m1/s1	15-Dehydro-prostaglandin D2		chebi:26337		kegg	C04758;	;formula	C20H30O5
chebi:78322				ethyl (2S)-lactate		InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3/t4-/m0/s1	118.13110	LZCLXQDLBQLTDK-BYPYZUCNSA-N	C5H10O3	ethyl (2S)-2-hydroxypropanoate	(L)-(-)-ethyl lactate	(L)-ethyl lactate	CCOC(=O)[C@H](C)O		chebi:78321		wikipedia	Ethyl_lactate;	;cas	687-47-8;	;reaxys	1720839;	;formula	C5H10O3
chebi:78962				ascr#24		C20H38O6	374.51210	NRXYKCLIMLPUIO-KWXDATOUSA-N	13R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tetradecanoic acid	InChI=1S/C20H38O6/c1-15(25-20-18(22)14-17(21)16(2)26-20)12-10-8-6-4-3-5-7-9-11-13-19(23)24/h15-18,20-22H,3-14H2,1-2H3,(H,23,24)/t15-,16+,17-,18-,20-/m1/s1	C[C@H](CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	(13R)-13-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]tetradecanoic acid		chebi:25384		smid	ascr%2324%0D;	;cas	1355681-61-6;	;pmid	22239548	22503501;	;formula	C20H38O6;	;reaxys	22233431
chebi:125094				4-[4-[(1S,5R)-3-[oxo(pyridin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile		InChI=1S/C24H20N4O/c25-13-16-1-3-17(4-2-16)18-5-7-19(8-6-18)23-21-14-28(15-22(23)27-21)24(29)20-9-11-26-12-10-20/h1-12,21-23,27H,14-15H2/t21-,22+,23?	C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CC=NC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N	380.443	C24H20N4O	GBKBADZVBSALHV-AIZNXBIQSA-N		chebi:18379		lincs	LSM-36556;	;formula	C24H20N4O
chebi:121305				N-(4-fluorophenyl)-2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-oxoacetamide		InChI=1S/C18H14FN3O3/c1-11-15(18(25)22(21-11)14-5-3-2-4-6-14)16(23)17(24)20-13-9-7-12(19)8-10-13/h2-10,15H,1H3,(H,20,24)	C18H14FN3O3	HJHDSPBGWYGUTN-UHFFFAOYSA-N	CC1=NN(C(=O)C1C(=O)C(=O)NC2=CC=C(C=C2)F)C3=CC=CC=C3	339.321		chebi:13248		lincs	LSM-32748;	;formula	C18H14FN3O3
chebi:107815				3-(3-bromoanilino)-1-(5-methyl-2-furanyl)-1-propanone		ZROZAJTYIPAJPS-UHFFFAOYSA-N	CC1=CC=C(O1)C(=O)CCNC2=CC(=CC=C2)Br	InChI=1S/C14H14BrNO2/c1-10-5-6-14(18-10)13(17)7-8-16-12-4-2-3-11(15)9-12/h2-6,9,16H,7-8H2,1H3	C14H14BrNO2	308.171		chebi:18000		lincs	LSM-19192;	;formula	C14H14BrNO2
chebi:129611				(1R,5S)-6-(4-fluorophenyl)sulfonyl-7-[4-(2-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		C24H23FN2O3S	COC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4S(=O)(=O)C5=CC=C(C=C5)F	InChI=1S/C24H23FN2O3S/c1-30-23-5-3-2-4-20(23)16-6-8-17(9-7-16)24-21-14-26-15-22(24)27(21)31(28,29)19-12-10-18(25)11-13-19/h2-13,21-22,24,26H,14-15H2,1H3/t21-,22+,24?	YNRUWZHBZXHABW-RIKCKFAHSA-N	438.516				lincs	LSM-41162;	;formula	C24H23FN2O3S
chebi:57751				CDP-acylglycerol(2-)		5'-O-{[({[(2R)-3-acetoxy-2-hydroxypropyl]oxy}phosphinato)oxy]phosphinato}cytidine	C13H18N3O14P2R	Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H](O)COC([*])=O)[C@@H](O)[C@H]2O)c(=O)n1	502.24120	CDP-acylglycerol dianions	CDP-acylglycerol dianion				formula	C13H18N3O14P2R
chebi:65736				1,2-dehydrogeissoschizoline		(15beta,16alpha)-1,2-didehydrocuran-17-ol	InChI=1S/C19H24N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17,22H,2,7-11H2,1H3/t12-,13+,14+,17+,19-/m1/s1	XJEKUKWZYMNSDW-XTXPVBGVSA-N	296.40670	C19H24N2O	[H][C@@]12C[C@]3([H])N(CC[C@]33C(=Nc4ccccc34)[C@H]1CO)C[C@H]2CC		chebi:15734		pmid	11809075;	;formula	C19H24N2O;	;reaxys	9080520
chebi:96184				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)N=N2)[C@H](C)CO	InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)5-4-10-31-13-21(28-29-31)16-35-22(17)14-30(3)12-19-6-8-20(9-7-19)24(25,26)27/h6-9,13,17-18,22,33H,4-5,10-12,14-16H2,1-3H3/t17-,18+,22+/m0/s1	QAXWADXATYBNKX-NJNPRVFISA-N	C24H34F3N5O3	497.555		chebi:24995		lincs	LSM-7563;	;formula	C24H34F3N5O3
chebi:98602				LSM-9981		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H](CC4=CC=CC=C4)N(C)C)[C@@H](C)CO	557.724	ZQFGNRPCSITOFH-UVBHQQKPSA-N	C34H43N3O4	InChI=1S/C34H43N3O4/c1-24-20-37(25(2)22-38)33(39)30-18-12-11-17-29(30)28-16-10-9-15-27(28)23-41-32(24)21-36(5)34(40)31(35(3)4)19-26-13-7-6-8-14-26/h6-18,24-25,31-32,38H,19-23H2,1-5H3/t24-,25-,31+,32-/m0/s1				lincs	LSM-9981;	;formula	C34H43N3O4
chebi:45540				1-methyl-3-oxo-1,3-dihydro-2,1-benzothiazole-5-sulfonamide		244.29280	[H]N([H])S(=O)(=O)c1c([H])c([H])c2n(sc(=O)c2c1[H])C([H])([H])[H]	DFPYCCVFXMWMJM-UHFFFAOYSA-N	InChI=1S/C8H8N2O3S2/c1-10-7-3-2-5(15(9,12)13)4-6(7)8(11)14-10/h2-4H,1H3,(H2,9,12,13)	1-METHYL-3-OXO-1,3-DIHYDRO-BENZO[C]ISOTHIAZOLE-5-SULFONIC ACID AMIDE	1-methyl-3-oxo-1,3-dihydro-2,1-benzisothiazole-5-sulfonamide	C8H8N2O3S2		chebi:35358		pdbechem	SG2;	;formula	C8H8N2O3S2
chebi:61932				alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)		alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol	alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate	C108H184N2O77P2(C5H8)n	D-Glc-alpha-(1->2)-D-Glc-alpha-(1->3)-D-Glc-alpha-(1->3)-D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol		chebi:15926		pmid	19929855	15044395	15997856;	;formula	C108H184N2O77P2(C5H8)n
chebi:92971				5-(2-chlorophenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine		HHEHBOFRTLPQEV-UHFFFAOYSA-N	C14H9ClN6S2	InChI=1S/C14H9ClN6S2/c1-21-14(18-19-20-21)23-13-11-9(6-22-12(11)16-7-17-13)8-4-2-3-5-10(8)15/h2-7H,1H3	360.847	CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=CC=C4Cl		chebi:35683		lincs	LSM-3236;	;formula	C14H9ClN6S2
chebi:24769				iduronic acid		C6H10O7		chebi:33897		wikipedia	Iduronic_acid;	;hmdb	HMDB02704;	;pmid	23843960	23441919	24770491;	;formula	C6H10O7
chebi:35591				pregnenolone 16alpha-carbonitrile		pregnenolone carbonitrile	pregnenolone 16alpha-carbonitrile	3beta-hydroxy-20-oxopregn-5-ene-16alpha-carbonitrile	C22H31NO2	InChI=1S/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3/t14-,16-,17+,18-,19-,20-,21-,22-/m0/s1	341.48708	PCN	3beta-hydroxy-20-oxo-5-pregnene-16alpha-carbonitrile	VSBHRRMYCDQLJF-ZDNYCOCVSA-N	[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@@H](C[C@@]21[H])C#N)C(C)=O	3beta-Hydroxy-20-oxo-5-pregnene-16alpha-carbonitrile	Pregnenolone-16alpha-carbonitrile		chebi:80291		cas	1434-54-4;	;beilstein	2706221;	;lincs	LSM-2870;	;kegg	C15637;	;formula	C22H31NO2
chebi:102236				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		IKYPBPDRSBKALY-ONBPZOJHSA-N	C29H30N2O7	InChI=1S/C29H30N2O7/c32-17-27-24(31-29(34)20-8-13-25-26(14-20)36-18-35-25)12-11-23(38-27)15-28(33)30-16-19-6-9-22(10-7-19)37-21-4-2-1-3-5-21/h1-10,13-14,23-24,27,32H,11-12,15-18H2,(H,30,33)(H,31,34)/t23-,24+,27-/m1/s1	C1C[C@@H]([C@H](O[C@H]1CC(=O)NCC2=CC=C(C=C2)OC3=CC=CC=C3)CO)NC(=O)C4=CC5=C(C=C4)OCO5	518.559		chebi:35618		lincs	LSM-13592;	;formula	C29H30N2O7
chebi:120993				3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulfanylidene-1H-quinazolin-4-one		C16H12N2O3S	InChI=1S/C16H12N2O3S/c19-15-11-3-1-2-4-12(11)17-16(22)18(15)10-5-6-13-14(9-10)21-8-7-20-13/h1-6,9H,7-8H2,(H,17,22)	312.345	XCMFACYVJLVWJL-UHFFFAOYSA-N	C1COC2=C(O1)C=CC(=C2)N3C(=O)C4=CC=CC=C4NC3=S				lincs	LSM-32436;	;formula	C16H12N2O3S
chebi:122580				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		C24H34F3N5O5S	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	561.619	QGILEVYYFFUMMM-FVJLSDCUSA-N	InChI=1S/C24H34F3N5O5S/c1-16-11-32(9-8-24(25,26)27)17(2)14-37-20-7-6-18(29-38(34,35)22-13-30(3)15-28-22)10-19(20)23(33)31(4)12-21(16)36-5/h6-7,10,13,15-17,21,29H,8-9,11-12,14H2,1-5H3/t16-,17+,21-/m0/s1		chebi:24995		lincs	LSM-34023;	;formula	C24H34F3N5O5S
chebi:94763				4-(8-chloro-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-ylidene)-1-piperidinecarboxylic acid ethyl ester		382.884	CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1	InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3	JCCNYMKQOSZNPW-UHFFFAOYSA-N	C22H23ClN2O2				lincs	LSM-5891;	;formula	C22H23ClN2O2
chebi:103413				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		InChI=1S/C34H50N4O6/c1-23(2)35-34(42)37(6)21-31-24(3)20-38(25(4)22-39)33(41)29-19-28(36-32(40)18-27-13-8-7-9-14-27)15-16-30(29)44-26(5)12-10-11-17-43-31/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H,35,42)(H,36,40)/t24-,25+,26-,31+/m1/s1	610.785	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	JEEWDARUSPNTGW-ANKKVJNISA-N	C34H50N4O6		chebi:24995		lincs	LSM-14757;	;formula	C34H50N4O6
chebi:68036				Bathymodiolamide B		[(2S,3R,4S)-4-(dodecanoylamino)-3,5-dihydroxy-2-[(4Z,7Z)-undeca-4,7-dienoyl]oxypentyl] tetradecanoate	2-Deoxy-2-(dodecanoylamino)-5-O-tetradecanoyl-4-O-[(4Z,7Z)-4,7-undecadienoyl]-L-arabinitol	InChI=1S/C42H77NO7/c1-4-7-10-13-16-19-20-22-25-27-30-33-40(46)49-36-38(50-41(47)34-31-28-24-18-15-12-9-6-3)42(48)37(35-44)43-39(45)32-29-26-23-21-17-14-11-8-5-2/h12,15,24,28,37-38,42,44,48H,4-11,13-14,16-23,25-27,29-36H2,1-3H3,(H,43,45)/b15-12-,28-24-/t37-,38-,42+/m0/s1	708.06330	YTZVSMIKWGYJCS-KTQSWVMESA-N	CCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CC\\C=C/C\\C=C/CCC)[C@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC	C42H77NO7		chebi:35748		pmid	21222464;	;formula	C42H77NO7
chebi:101306				4-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl(2-thiazolylmethyl)amino]butyl]benzenesulfonamide		HDBUQVYPKWOJFH-GJYPPUQNSA-N	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@H](CN(C)CC2=NC=CS2)OC	InChI=1S/C20H30FN3O4S2/c1-15(19(28-4)12-23(3)13-20-22-9-10-29-20)11-24(16(2)14-25)30(26,27)18-7-5-17(21)6-8-18/h5-10,15-16,19,25H,11-14H2,1-4H3/t15-,16+,19+/m1/s1	459.601	C20H30FN3O4S2		chebi:35358		lincs	LSM-12672;	;formula	C20H30FN3O4S2
chebi:124930				N-[3-[[5-cyclopropyl-2-[3-(4-morpholinylmethyl)anilino]-4-pyrimidinyl]amino]propyl]cyclobutanecarboxamide		InChI=1S/C26H36N6O2/c33-25(21-5-2-6-21)28-11-3-10-27-24-23(20-8-9-20)17-29-26(31-24)30-22-7-1-4-19(16-22)18-32-12-14-34-15-13-32/h1,4,7,16-17,20-21H,2-3,5-6,8-15,18H2,(H,28,33)(H2,27,29,30,31)	UKBGBACORPRCGG-UHFFFAOYSA-N	464.604	C1CC(C1)C(=O)NCCCNC2=NC(=NC=C2C3CC3)NC4=CC=CC(=C4)CN5CCOCC5	C26H36N6O2				lincs	LSM-36387;	;formula	C26H36N6O2
chebi:23333				cob(III)alamins		cob(III)alamins		chebi:23334		formula	
chebi:16718		chebi:11070	chebi:441	chebi:18800	chebi:12412		(S)-reticuline		C19H23NO4	BHLYRWXGMIUIHG-HNNXBMFYSA-N	InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1	329.39026	(S)-(+)-reticuline	L-(+)-Reticuline	(1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol	(S)-Reticuline	(+)-reticuline	(+)-Reticuline	Reticline	COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O		chebi:26533		cas	485-19-8;	;pdbechem	REN;	;kegg	C02105;	;formula	C19H23NO4;	;beilstein	95671	4299976;	;knapsack	C00001910
chebi:121199				N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,3,5-trimethylphenoxy)acetamide		YUZBSMACDDPQEZ-UHFFFAOYSA-N	C20H21N3O3	351.400	CC1=CC(=C(C(=C1)OCC(=O)NCC2=NC(=NO2)C3=CC=CC=C3)C)C	InChI=1S/C20H21N3O3/c1-13-9-14(2)15(3)17(10-13)25-12-18(24)21-11-19-22-20(23-26-19)16-7-5-4-6-8-16/h4-10H,11-12H2,1-3H3,(H,21,24)				lincs	LSM-32642;	;formula	C20H21N3O3
chebi:41117				N-benzylformamide		N-benzylformamide	[H]C(=O)NCc1ccccc1	IIBOGKHTXBPGEI-UHFFFAOYSA-N	135.16320	N-(phenylmethyl)formamide	N-BENZYLFORMAMIDE	C8H9NO	benzyl formamide	InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)		chebi:24079		cas	6343-54-0;	;pdbechem	BNF;	;kegg	C15561;	;formula	C8H9NO;	;beilstein	2205749;	;drugbank	DB02481
chebi:110199				3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane		C21H23F2NO	CN1C2CCC1CC(C2)OC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F	MHNSOBBJZCWUGS-UHFFFAOYSA-N	InChI=1S/C21H23F2NO/c1-24-18-10-11-19(24)13-20(12-18)25-21(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-9,18-21H,10-13H2,1H3	343.411				lincs	LSM-21648;	;formula	C21H23F2NO
chebi:90692				U0126.EtOH		C20H22N6OS2	U0126-EtOH	(2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile--ethanol (1:1)	CFQULUVMLGZVAF-OYJDLGDISA-N	InChI=1S/C18H16N6S2.C2H6O/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22;1-2-3/h1-8H,21-24H2;3H,2H2,1H3/b17-11+,18-12+;	U0126 ethanolate	426.561	C=1(C=CC=CC1N)S/C(=C(/C(/C#N)=C(/SC=2C(=CC=CC2)N)\\N)\\C#N)/N.CCO				wikipedia	U0126;	;reaxys	28046614;	;formula	C20H22N6OS2;	;pmid	26116534
chebi:8031				Petasitenine		381.421	C[C@H]1O[C@]11C[C@@H](C)[C@@](C)(O)C(=O)OC\\C2=C\\CN(C)CC[C@@H](OC1=O)C2=O	InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12-,14-,18-,19-/m1/s1	CZQLULNMKQAIQL-PFDMWMSASA-N	C19H27NO7	Petasitenine		chebi:133131		cas	60102-37-6;	;kegg	C10359;	;knapsack	C00002105;	;formula	C19H27NO7
chebi:104533				3-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CN=CC=C4	CTXMNAKEZUVJQX-KERYWQKISA-N	C31H38N4O7S	610.723	InChI=1S/C31H38N4O7S/c1-21-18-35(30(36)14-23-8-7-13-32-17-23)22(2)20-42-28-15-24(11-12-27(28)31(37)34(3)19-29(21)41-5)33-43(38,39)26-10-6-9-25(16-26)40-4/h6-13,15-17,21-22,29,33H,14,18-20H2,1-5H3/t21-,22+,29-/m0/s1		chebi:24995		lincs	LSM-15897;	;formula	C31H38N4O7S
chebi:92094				5-chloro-N-heptyl-1-naphthalenesulfonamide		C17H22ClNO2S	MJMJERJFCHYXEM-UHFFFAOYSA-N	CCCCCCCNS(=O)(=O)C1=CC=CC2=C1C=CC=C2Cl	339.882	InChI=1S/C17H22ClNO2S/c1-2-3-4-5-6-13-19-22(20,21)17-12-8-9-14-15(17)10-7-11-16(14)18/h7-12,19H,2-6,13H2,1H3				lincs	LSM-2092;	;formula	C17H22ClNO2S
chebi:51950				N,N'-bis(2,3-dihydroxybenzoyl)-N''-hexanoyltren		InChI=1S/C26H36N4O7/c1-2-3-4-11-22(33)27-12-15-30(16-13-28-25(36)18-7-5-9-20(31)23(18)34)17-14-29-26(37)19-8-6-10-21(32)24(19)35/h5-10,31-32,34-35H,2-4,11-17H2,1H3,(H,27,33)(H,28,36)(H,29,37)	516.58680	QORASAFRNIETBA-UHFFFAOYSA-N	N,N'-({[2-(hexanoylamino)ethyl]imino}diethane-2,1-diyl)bis(2,3-dihydroxybenzamide)	C26H36N4O7	CCCCCC(=O)NCCN(CCNC(=O)c1cccc(O)c1O)CCNC(=O)c1cccc(O)c1O				formula	C26H36N4O7
chebi:38616				pyrimidin-4-amine		InChI=1S/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7)	6-aminopyrimidine	95.10272	pyrimidin-4-ylamine	4-pyrimidineamine	OYRRZWATULMEPF-UHFFFAOYSA-N	Nc1ccncn1	4-pyrimidinamine	pyrimidin-4-amine	C4H5N3	4-aminopyrimidine				beilstein	107026;	;cas	591-54-8;	;gmelin	971812;	;formula	C4H5N3
chebi:64322				fosaprepitant(2-)		C[C@@H](O[C@H]1OCCN(Cc2nn(c(=O)[nH]2)P([O-])([O-])=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F	C23H20F7N4O6P	InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/p-2/t12-,19+,20-/m1/s1	612.39070	fosaprepitant dianion	(3-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonate	BARDROPHSZEBKC-OITMNORJSA-L				formula	C23H20F7N4O6P
chebi:75856				3-methylfumaryl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-3-carboxy-3-methylprop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	879.61800	3-methylfumaryl-coenzyme A	InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,36-37H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8+/t14-,18-,19-,20+,24-/m1/s1	UQKJYLOHHMRSFE-CBBDEUQJSA-N	C26H40N7O19P3S	C\\C(=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)=O	Mesaconyl-C4-CoA		chebi:37555		kegg	C18323;	;metacyc	CPD-14205;	;formula	C26H40N7O19P3S;	;pmid	19955419
chebi:95000				2-(1-aminoethenyl)-4-(3-phenylphenyl)thieno[2,3-c]pyridin-7-amine		C=C(C1=CC2=C(S1)C(=NC=C2C3=CC=CC(=C3)C4=CC=CC=C4)N)N	InChI=1S/C21H17N3S/c1-13(22)19-11-17-18(12-24-21(23)20(17)25-19)16-9-5-8-15(10-16)14-6-3-2-4-7-14/h2-12H,1,22H2,(H2,23,24)	C21H17N3S	SHBWGYKUKOFCKR-UHFFFAOYSA-N	343.447				lincs	LSM-6226;	;formula	C21H17N3S
chebi:86366				N-(2-methylbutanoyl)glycine		CCC(C)C(=O)NCC(O)=O	C7H13NO3	InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)	HOACIBQKYRHBOW-UHFFFAOYSA-N	2-Methylbutyrylglycine	N-(2-methylbutanoyl)glycine	alpha-Methylbutyrylglycine	159.18300		chebi:16180		cas	52320-67-9;	;hmdb	HMDB00339;	;pmid	24023812;	;formula	C7H13NO3;	;reaxys	2206207
chebi:81712				Clostebol acetate		364.90600	XYGMEFJSKQEBTO-KUJXMBTLSA-N	CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	C21H29ClO3	InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1				cas	855-19-6;	;kegg	C18374	D07732;	;formula	C21H29ClO3
chebi:111578				N-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		443.540	C23H33N5O4	ADWJBSWPWOPVMW-KKVAFCGZSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C)[C@H](C)CO	InChI=1S/C23H33N5O4/c1-14-11-28(16(3)13-29)23(31)17-8-7-9-18(21(17)32-20(14)12-26(4)5)24-22(30)19-10-15(2)25-27(19)6/h7-10,14,16,20,29H,11-13H2,1-6H3,(H,24,30)/t14-,16-,20+/m1/s1				lincs	LSM-22992;	;formula	C23H33N5O4
chebi:34985				Stylisterol C		430.664	C28H46O3	CC(C)C(C)\\C=C\\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C28H46O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-24-22(12-14-27(20,21)5)28(6)13-11-19(29)15-23(28)25(30)26(24)31/h7-8,15-22,24-26,29-31H,9-14H2,1-6H3/b8-7+/t17?,18-,19+,20-,21+,22+,24+,25+,26+,27-,28-/m1/s1	DMGVMSPIKNEWJI-DFSZRRHNSA-N	Stylisterol C				kegg	C14159;	;formula	C28H46O3
chebi:117296				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCCC5=CC=CC=C5	552.641	InChI=1S/C29H32N2O7S/c1-36-21-8-5-9-23(15-21)39(34,35)31-20-10-11-26-24(14-20)25-16-22(37-27(18-32)29(25)38-26)17-28(33)30-13-12-19-6-3-2-4-7-19/h2-11,14-15,22,25,27,29,31-32H,12-13,16-18H2,1H3,(H,30,33)/t22-,25+,27-,29-/m1/s1	AJAMEWYBAUQISK-FLMHHTSDSA-N	C29H32N2O7S		chebi:35358		lincs	LSM-28745;	;formula	C29H32N2O7S
chebi:131242				N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide		InChI=1S/C27H31N5O4/c1-18-14-32(19(2)16-33)27(35)23-10-21(22-11-28-17-29-12-22)13-30-26(23)36-24(18)15-31(3)25(34)9-20-7-5-4-6-8-20/h4-8,10-13,17-19,24,33H,9,14-16H2,1-3H3/t18-,19-,24+/m1/s1	QDRMLRNWHHCLDG-IECBHUPTSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@H](C)CO	489.567	C27H31N5O4		chebi:22160		lincs	LSM-17722;	;formula	C27H31N5O4
chebi:81390				Immepip		165.23550	InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)	C9H15N3	C(C1CCNCC1)c1c[nH]cn1	MCNGUYXRBCIGOV-UHFFFAOYSA-N				cas	151070-83-6;	;lincs	LSM-2567;	;kegg	C17932;	;formula	C9H15N3
chebi:107754				N-(3-pyridinylmethyl)-1,3-benzodioxol-5-amine		InChI=1S/C13H12N2O2/c1-2-10(7-14-5-1)8-15-11-3-4-12-13(6-11)17-9-16-12/h1-7,15H,8-9H2	OMPJSXOWKKYUGP-UHFFFAOYSA-N	228.247	C13H12N2O2	C1OC2=C(O1)C=C(C=C2)NCC3=CN=CC=C3				lincs	LSM-19131;	;formula	C13H12N2O2
chebi:58304				2-oxo-2H-pyran-4,6-dicarboxylate		[O-]C(=O)c1cc(oc(=O)c1)C([O-])=O	C7H2O6	2-oxo-2H-pyran-4,6-dicarboxylate	182.08720	InChI=1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)/p-2	VRMXCPVFSJVVCA-UHFFFAOYSA-L	2-oxo-2H-pyran-4,6-dicarboxylate dianion		chebi:28965		formula	C7H2O6
chebi:105192				4-[[(2,4-difluoroanilino)-oxomethyl]amino]benzoic acid		InChI=1S/C14H10F2N2O3/c15-9-3-6-12(11(16)7-9)18-14(21)17-10-4-1-8(2-5-10)13(19)20/h1-7H,(H,19,20)(H2,17,18,21)	FBJIOGOXHPDBIJ-UHFFFAOYSA-N	292.238	C1=CC(=CC=C1C(=O)O)NC(=O)NC2=C(C=C(C=C2)F)F	C14H10F2N2O3				lincs	LSM-16555;	;formula	C14H10F2N2O3
chebi:92193				2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dimethoxybenzamide		C13H18FNO4	HSFWXMXVUGUCRM-UHFFFAOYSA-N	271.285	CC(C)(CO)NC(=O)C1=CC(=C(C=C1F)OC)OC	InChI=1S/C13H18FNO4/c1-13(2,7-16)15-12(17)8-5-10(18-3)11(19-4)6-9(8)14/h5-6,16H,7H2,1-4H3,(H,15,17)		chebi:51681		lincs	LSM-2231;	;formula	C13H18FNO4
chebi:30368				tetracyanonickelate(4-)		tetracyanidonickelate(0)	CXNMJTRAPAVKOV-UHFFFAOYSA-N	tetracyanidonickelate(4-)	InChI=1S/4CN.Ni/c4*1-2;/q;;;;-4	N#C[Ni-4](C#N)(C#N)C#N	C4N4Ni	162.76316	[Ni(CN)4](4-)				gmelin	240535;	;formula	C4N4Ni;	;molbase	42
chebi:15842		chebi:7788	chebi:14699	chebi:25723		orotidine 5'-phosphate		C10H13N2O11P	Orotidylic acid	KYOBSHFOBAOFBF-XVFCMESISA-N	2,6-dioxo-3-(5-O-phosphono-beta-D-ribofuranosyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid	Orotidine 5'-phosphate	orotidine 5'-(dihydrogen phosphate)	InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1	6-carboxy-5'-uridylic acid	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1c(cc(=O)[nH]c1=O)C(O)=O	368.19080		chebi:39457		cas	2149-82-8;	;pdbechem	OMP;	;kegg	C01103;	;knapsack	C00007583;	;formula	C10H13N2O11P
chebi:130631				(2S,3R)-2-(hydroxymethyl)-3-phenyl-N-propan-2-yl-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide		InChI=1S/C19H26F3N3O2/c1-13(2)23-17(27)24-11-18(12-24)16(14-6-4-3-5-7-14)15(10-26)25(18)9-8-19(20,21)22/h3-7,13,15-16,26H,8-12H2,1-2H3,(H,23,27)/t15-,16-/m1/s1	CC(C)NC(=O)N1CC2(C1)[C@@H]([C@H](N2CCC(F)(F)F)CO)C3=CC=CC=C3	385.425	C19H26F3N3O2	YZAOSHCLUDBABW-HZPDHXFCSA-N				lincs	LSM-42180;	;formula	C19H26F3N3O2
chebi:28854		chebi:910	chebi:48791	chebi:73176		2,4-D		221.03684	2,4-D acid	Hedonal	2,4-D	acide 2,4-dichloro phenoxyacetique	C8H6Cl2O3	OC(=O)COc1ccc(Cl)cc1Cl	OVSKIKFHRZPJSS-UHFFFAOYSA-N	(2,4-dichlorophenoxy)acetic acid	2,4-Dichlorophenoxyacetate	Trinoxol	2,4-Dichlorophenoxyacetic acid	InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)	(2,4-Dichlorphenoxy)essigsaeure	2,4-Dichlorphenoxyessigsaeure		chebi:23697	chebi:23152		wikipedia	2\,4-Dichlorophenoxyacetic_acid;	;lincs	LSM-19988;	;kegg	C03664;	;formula	C8H6Cl2O3;	;cas	94-75-7;	;metacyc	CPD-9009;	;pmid	12231832	11165716	16785163	15198722	6362003	10794133	18969687	17568655	11423340	11566291;	;pesticides	2\,4-d;	;pdbechem	CFA;	;hmdb	HMDB41797;	;gmelin	51306;	;beilstein	1214242;	;reaxys	1214242
chebi:100709				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-methoxybenzenesulfonamide		COC1=CC=CC=C1S(=O)(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)N3CCCCC3	424.513	LFPPDYCBOCBVHR-LZLYRXPVSA-N	InChI=1S/C20H28N2O6S/c1-27-17-7-3-4-8-19(17)29(25,26)21-16-10-9-15(28-18(16)14-23)13-20(24)22-11-5-2-6-12-22/h3-4,7-10,15-16,18,21,23H,2,5-6,11-14H2,1H3/t15-,16+,18+/m0/s1	C20H28N2O6S		chebi:35358		lincs	LSM-12083;	;formula	C20H28N2O6S
chebi:101557				(4R,7R,8S)-N-(3,5-dimethyl-4-isoxazolyl)-14-[[(3-fluoroanilino)-oxomethyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		596.651	DJGRJRLVSKCCNZ-UYPAYLBCSA-N	InChI=1S/C30H37FN6O6/c1-17-14-37(30(40)34-27-19(3)35-43-20(27)4)18(2)16-42-25-11-10-23(13-24(25)28(38)36(5)15-26(17)41-6)33-29(39)32-22-9-7-8-21(31)12-22/h7-13,17-18,26H,14-16H2,1-6H3,(H,34,40)(H2,32,33,39)/t17-,18-,26-/m1/s1	C30H37FN6O6	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C		chebi:24995		lincs	LSM-12920;	;formula	C30H37FN6O6
chebi:17411		chebi:58134	chebi:21517	chebi:7123	chebi:12563	chebi:12455		aldehydo-N-acetyl-D-glucosamine		[H]C(=O)[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO	N-Acetyl-D-glucosamine	D-GlcNAc	C8H15NO6	MBLBDJOUHNCFQT-LXGUWJNJSA-N	InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8+/m0/s1	2-acetamido-2-deoxy-D-glucose	221.20784	221.20780	N-Acetylchitosamine	2-Acetamido-2-deoxy-D-glucose				drugbank	DB00141;	;formula	C8H15NO6	221.20780
chebi:68424				beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->2)-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->4)-[alpha-D-GalN-(1->2)]-[alpha-D-Glc-(1->3)]-beta-D-Man-(1->4)-[beta-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo		[H]C(=O)N[C@@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]4[C@H](O)[C@@H](C)O[C@@H](O[C@@H]5[C@@H](O)[C@H](NC([H])=O)[C@@H](C)O[C@H]5O[C@@H]5[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]6[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]7[C@H](O)[C@@H](C)O[C@@H](O[C@@H]8[C@@H](CO)O[C@@H](O[C@H]9[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O[C@@H]9CO)O[C@@H]9[C@H](O)C[C@@](O)(O[C@]9([H])[C@H](O)CO)C(O)=O)[C@@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9N)[C@H]8O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H]7NC(C)=O)O[C@@H]6C(N)=O)O[C@@H]5C(N)=O)[C@@H]4NC(C)=O)O[C@@H]3C(N)=O)O[C@@H]2C(N)=O)[C@H](O)[C@H]1O	4,6-dideoxy-4-formamido-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucosyl-(1->2)-4,6-dideoxy-4-formamido-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucosyl-(1->4)-[2-deoxy-2-amino-alpha-D-galactosyl-(1->2)]-[alpha-D-glucosyl-(1->3)]-beta-D-mannosyl-(1->4)-[beta-D-glucosyl-(1->2)]-alpha-D-mannosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulosonic acid	beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN-(1->3)-beta-D-QuipNAc-(1->2)-beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN-(1->3)-beta-D-QuipNAc-(1->4)-[alpha-D-GalpN-(1->2)]-[alpha-D-Glcp-(1->3)]-beta-D-Manp-(1->4)-[beta-D-Glcp-(1->2)]-alpha-D-Manp-(1->5)-alpha-Kdo	InChI=1S/C100H161N13O68/c1-20-38(106-18-120)52(136)60(144)93(155-20)171-72-56(140)42(110-26(7)124)89(178-79(72)84(104)150)169-70-55(139)41(109-25(6)123)88(177-77(70)82(102)148)168-69-45(113-29(10)127)92(158-23(4)47(69)131)173-74-53(137)39(107-19-121)21(2)156-96(74)172-73-57(141)43(111-27(8)125)90(179-80(73)85(105)151)170-71-54(138)40(108-24(5)122)87(176-78(71)83(103)149)167-68-44(112-28(9)126)91(157-22(3)46(68)130)166-67-36(17-119)163-98(81(180-86-37(101)51(135)48(132)32(13-115)159-86)76(67)175-95-62(146)59(143)50(134)34(15-117)161-95)165-66-35(16-118)162-97(75(63(66)147)174-94-61(145)58(142)49(133)33(14-116)160-94)164-64-30(128)11-100(154,99(152)153)181-65(64)31(129)12-114/h18-23,30-81,86-98,114-119,128-147,154H,11-17,101H2,1-10H3,(H2,102,148)(H2,103,149)(H2,104,150)(H2,105,151)(H,106,120)(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H,113,127)(H,152,153)/t20-,21-,22-,23-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49-,50-,51-,52+,53+,54-,55-,56-,57-,58+,59+,60-,61-,62-,63+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75+,76+,77+,78+,79+,80+,81+,86-,87+,88+,89+,90+,91+,92+,93+,94+,95-,96+,97-,98+,100-/m1/s1	2633.39460	C100H161N13O68	GEGFIDQJDXEUEK-MDDMICQCSA-N	4,6-dideoxy-4-formamido-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranuronamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranuronamidyl-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucopyranosyl-(1->2)-4,6-dideoxy-4-formamido-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranuronamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranuronamidyl-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucopyranosyl-(1->4)-[2-deoxy-2-amino-alpha-D-galactopyranosyl-(1->2)]-[alpha-D-glucopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid				pmid	22486311;	;formula	C100H161N13O68
chebi:34710				Diisooctyl phthalate		390.557	IJFPVINAQGWBRJ-UHFFFAOYSA-N	InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3	C24H38O4	Diisooctyl phthalate	CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C		chebi:35484		cas	27554-26-3;	;kegg	C14577;	;formula	C24H38O4
chebi:26876				terpineol				chebi:25411		wikipedia	Terpineol;	;formula	
chebi:68236				platensimycin		C24H27NO7	InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1	[H][C@]12C[C@@H]3O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[C@]31[H]	441.47370	CSOMAHTTWTVBFL-OFBLZTNGSA-N	(-)-platensimycin	3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid		chebi:23778	chebi:29347	chebi:3992	chebi:37407		wikipedia	Platensimycin;	;pdbechem	PMN;	;kegg	C20132;	;formula	C24H27NO7;	;drugbank	DB08407;	;cas	835876-32-9;	;patent	CA2770486	US2009081673;	;pmid	20158476	21214253	21915133	23373732	21808805;	;reaxys	10740321
chebi:30393				tetrakis(pyridine)nickel(2+)		tetrakis(pyridine)nickel(II)	375.09316	C20H20N4Ni	[NiPy4](2+)	C1=CC=[N](C=C1)[Ni++]([N]1=CC=CC=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1	KEZWDLSPDOTRIB-UHFFFAOYSA-N	InChI=1S/4C5H5N.Ni/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+2	tetrakis(pyridine)nickel(2+)	[Ni(py)4](2+)				gmelin	227590;	;molbase	528;	;formula	C20H20N4Ni
chebi:100562				2-cyclopropyl-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxanyl]acetamide		VPHPWASIVZFRRJ-BHIYHBOVSA-N	C20H30N2O5S	InChI=1S/C20H30N2O5S/c1-14-2-7-17(8-3-14)28(25,26)21-11-10-16-6-9-18(19(13-23)27-16)22-20(24)12-15-4-5-15/h2-3,7-8,15-16,18-19,21,23H,4-6,9-13H2,1H3,(H,22,24)/t16-,18-,19-/m1/s1	410.529	CC1=CC=C(C=C1)S(=O)(=O)NCC[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)CC3CC3				lincs	LSM-11936;	;formula	C20H30N2O5S
chebi:66081				integric acid		(1S,4R,7S,8aR)-4-{[(2E,4S)-2,4-dimethyloct-2-enoyl]oxy}-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylic acid	UIXJDFDDMXCJCT-DVRXSGNOSA-N	InChI=1S/C25H34O6/c1-6-7-8-15(2)11-16(3)24(30)31-22-10-9-19(23(28)29)25(5)13-18(17(4)14-26)21(27)12-20(22)25/h11-12,14-15,18-19,22H,4,6-10,13H2,1-3,5H3,(H,28,29)/b16-11+/t15-,18-,19+,22+,25+/m0/s1	430.53390	CCCC[C@H](C)\\C=C(/C)C(=O)O[C@@H]1CC[C@H](C(O)=O)[C@@]2(C)C[C@@H](C(=C)C=O)C(=O)C=C12	C25H34O6		chebi:33308	chebi:51688	chebi:3992	chebi:51689	chebi:35951		pmid	14529524	19860426	10335400	10698443	10934347;	;formula	C25H34O6;	;reaxys	19897595
chebi:57463				leukotriene A4(1-)		C20H29O3	UFPQIRYSPUYQHK-WAQVJNLQSA-M	317.44250	CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O	leukotriene A4	(5S,6S,7E,9E,11Z,14Z)-5,6-epoxyicosa-7,9,11,14-tetraenoate	leukotriene A4 anion	InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1		chebi:62942	chebi:35757		formula	C20H29O3
chebi:96783				(8R,9S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C23H33Cl2N5O3	498.447	FSJQCDSATLDVBC-DRSNIGMVSA-N	InChI=1S/C23H33Cl2N5O3/c1-16-11-29(17(2)14-31)23(32)5-4-8-30-19(10-26-27-30)15-33-22(16)13-28(3)12-18-6-7-20(24)21(25)9-18/h6-7,9-10,16-17,22,31H,4-5,8,11-15H2,1-3H3/t16-,17-,22-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO		chebi:24995		lincs	LSM-8162;	;formula	C23H33Cl2N5O3
chebi:46456				3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-\{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy\}ethyl)-4-methyl-1,3-thiazol-3-ium		3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium	[H]OP(=O)(O[H])N([H])[P@](=O)(O[H])OC([H])([H])C([H])([H])c1sc([H])[n+](c1C([H])([H])[H])C([H])([H])c1c([H])nc(nc1N([H])[H])C([H])([H])[H]	LWNISHVQCROCTL-UHFFFAOYSA-O	C12H20N5O6P2S	424.33082	3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-(2-{[HYDROXY(PHOSPHONOAMINO)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM	InChI=1S/C12H19N5O6P2S/c1-8-11(3-4-23-25(21,22)16-24(18,19)20)26-7-17(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,16,18,19,20,21,22)/p+1				pdbechem	VNP;	;formula	C12H20N5O6P2S
chebi:43229				(2S)-3-(2-amino-1,3-thiazol-4-yl)-2-methylpropanal		C7H10N2OS	170.23318	[H]N([H])c1nc(c([H])s1)C([H])([H])[C@@]([H])(C([H])=O)C([H])([H])[H]	2-METHYL-3-(2-AMINOTHIAZOLO)PROPANAL	KFMAJVLZSDMFBV-YFKPBYRVSA-N	InChI=1S/C7H10N2OS/c1-5(3-10)2-6-4-11-7(8)9-6/h3-5H,2H2,1H3,(H2,8,9)/t5-/m0/s1	(2S)-3-(2-amino-1,3-thiazol-4-yl)-2-methylpropanal		chebi:26282		pdbechem	HII;	;formula	C7H10N2OS
chebi:92302				N-(2-ethoxyphenyl)-4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine		ZBGMUWGIMBCBOY-UHFFFAOYSA-N	InChI=1S/C19H26N6O2/c1-2-27-16-8-4-3-7-15(16)20-17-21-18(24-9-5-6-10-24)23-19(22-17)25-11-13-26-14-12-25/h3-4,7-8H,2,5-6,9-14H2,1H3,(H,20,21,22,23)	CCOC1=CC=CC=C1NC2=NC(=NC(=N2)N3CCOCC3)N4CCCC4	C19H26N6O2	370.449		chebi:35618		lincs	LSM-2365;	;formula	C19H26N6O2
chebi:188648				3,3',4',5-tetrachlorosalicylanilide		3,5-Dichlorosalicylic acid 3,4-dichloroanilide	3,5-dichloro-N-(3,4-dichlorophenyl)-2-hydroxybenzamide	3,5,3',4'-Tetrachlorosalicylanilide	SJQBHPJLLIJASD-UHFFFAOYSA-N	3,3',4',5-Tetrachlorosalicylanilide	C13H7Cl4NO2	351.01200	InChI=1S/C13H7Cl4NO2/c14-6-3-8(12(19)11(17)4-6)13(20)18-7-1-2-9(15)10(16)5-7/h1-5,19H,(H,18,20)	Tcsa	3,5-Dichloro-N-(3,4-dichloro-phenyl)-2-hydroxy-benzamide	3,5-Dichlorosalicyl 3,4-dichloroanilide	Oc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1	TCSA		chebi:23697	chebi:53468		cas	1154-59-2;	;beilstein	2153876;	;pmid	1640019	1705953	2679409	3233012	78621	1649226;	;formula	C13H7Cl4NO2;	;reaxys	2153876
chebi:16083		chebi:12415	chebi:18771	chebi:18772	chebi:443		(S)-3-(indol-3-yl)-2-oxobutyric acid		InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/t7-/m0/s1	C[C@H](C(=O)C(O)=O)c1c[nH]c2ccccc12	VSANSNPZLCXLRK-ZETCQYMHSA-N	(3S)-3-(1H-indol-3-yl)-2-oxobutanoic acid	C12H11NO3	(S)-beta-Methylindolepyruvate	(S)-beta-methylindolepyruvic acid	217.22068		chebi:28549		beilstein	477499;	;kegg	C03914;	;formula	C12H11NO3
chebi:133070				yanuthones				chebi:32955	chebi:48953	chebi:51689		pmid	11031048	24684908	25293978;	;formula	
chebi:17532		chebi:18763	chebi:409	chebi:12410		(S)-6-hydroxynicotine		178.23100	(S)-6-Hydroxynicotine	C10H14N2O	InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m0/s1	CN1CCC[C@H]1c1ccc(O)nc1	(S)-5-(1-methyl-pyrrolidin-2-yl)-pyridin-2-ol	ATRCOGLZUCICIV-VIFPVBQESA-N	l-6-hydroxynicotine	5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol	(S)-5-(1-methyl-pyrrolidin-2-yl)-1H-pyridin-2-one		chebi:24729		beilstein	7870799;	;um-bbd_compid	c0471;	;kegg	C01056;	;formula	C10H14N2O
chebi:110409				1-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-fluorophenyl)urea		498.548	PSOSBQVEQWFUAG-ASASOQJESA-N	CN1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)F	C26H31FN4O5	InChI=1S/C26H31FN4O5/c1-30-8-10-31(11-9-30)24(33)14-19-13-21-20-12-18(6-7-22(20)36-25(21)23(15-32)35-19)29-26(34)28-17-4-2-16(27)3-5-17/h2-7,12,19,21,23,25,32H,8-11,13-15H2,1H3,(H2,28,29,34)/t19-,21-,23+,25+/m1/s1				lincs	LSM-21857;	;formula	C26H31FN4O5
chebi:122043				2-(ethylthio)-4-[[5-(2-nitrophenyl)-2-furanyl]methylidene]-5-thiazolone		VYSPHADEYKHZOS-UHFFFAOYSA-N	InChI=1S/C16H12N2O4S2/c1-2-23-16-17-12(15(19)24-16)9-10-7-8-14(22-10)11-5-3-4-6-13(11)18(20)21/h3-9H,2H2,1H3	360.410	C16H12N2O4S2	CCSC1=NC(=CC2=CC=C(O2)C3=CC=CC=C3[N+](=O)[O-])C(=O)S1				lincs	LSM-33486;	;formula	C16H12N2O4S2
chebi:132997				DSGEGDFLAEGGGVR(3-)		Asp-Ser-Gly-Glu-Gly-Asp-Phe-Leu-Ala-Glu-Gly-Gly-Gly-Val-Arg(3-)	[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N)C(C)C)=O)CCC(=O)[O-])C)CC(C)C)(NC([C@@H](NC(CNC([C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CC([O-])=O)CO)CCC([O-])=O)=O)=O)CC(=O)[O-])=O)CC1=CC=CC=C1	L-Asp-L-Ser-Gly-L-Glu-Gly-L-Asp-L-Phe-L-Leu-L-Ala-L-Glu-Gly-Gly-Gly-L-Val-L-Arg(3-)	1462.457	JAMFMQAPZKXSKC-JLGYDLMFSA-K	C60H89N18O25	InChI=1S/C60H92N18O25/c1-28(2)18-36(55(98)70-30(5)50(93)73-34(14-16-46(87)88)53(96)67-23-41(81)65-22-40(80)66-24-44(84)78-49(29(3)4)58(101)74-35(59(102)103)12-9-17-64-60(62)63)75-56(99)37(19-31-10-7-6-8-11-31)76-57(100)38(21-48(91)92)72-43(83)26-68-52(95)33(13-15-45(85)86)71-42(82)25-69-54(97)39(27-79)77-51(94)32(61)20-47(89)90/h6-8,10-11,28-30,32-39,49,79H,9,12-27,61H2,1-5H3,(H,65,81)(H,66,80)(H,67,96)(H,68,95)(H,69,97)(H,70,98)(H,71,82)(H,72,83)(H,73,93)(H,74,101)(H,75,99)(H,76,100)(H,77,94)(H,78,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,102,103)(H4,62,63,64)/p-3/t30-,32-,33-,34-,35-,36-,37-,38-,39-,49-/m0/s1	L-alpha-aspartyl-L-serylglycyl-L-alpha-glutamylglycyl-L-alpha-aspartyl-L-phenylalanyl-L-leucyl-L-alanyl-L-alpha-glutamylglycylglycylglycyl-L-valyl-L-arginine(3-)				formula	C60H89N18O25
chebi:92580				2-[5-(3-chlorophenyl)-2-furanyl]-1H-quinazolin-4-one		322.746	HNUSJPTYXPMREL-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=O)N=C(N2)C3=CC=C(O3)C4=CC(=CC=C4)Cl	InChI=1S/C18H11ClN2O2/c19-12-5-3-4-11(10-12)15-8-9-16(23-15)17-20-14-7-2-1-6-13(14)18(22)21-17/h1-10H,(H,20,21,22)	C18H11ClN2O2				lincs	LSM-2727;	;formula	C18H11ClN2O2
chebi:27659		chebi:1248	chebi:19739	chebi:13595		2-oxo aldehyde		72.06270	[H]C(=O)C(C)=O	2-oxoaldehyde	C2HO2R	2-Oxoaldehyde	2-oxo aldehydes		chebi:24960		kegg	C00538;	;formula	C2HO2R
chebi:114993				1-prop-2-enyl-5-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione		InChI=1S/C20H23N3O2S/c1-3-9-22-11-5-6-15-12-14(7-8-17(15)22)13-16-18(24)21-20(26)23(10-4-2)19(16)25/h4,7-8,12-13H,2-3,5-6,9-11H2,1H3,(H,21,24,26)	369.482	CCCN1CCCC2=C1C=CC(=C2)C=C3C(=O)NC(=S)N(C3=O)CC=C	CBVRNKHUXZRTLB-UHFFFAOYSA-N	C20H23N3O2S				lincs	LSM-26455;	;formula	C20H23N3O2S
chebi:104485				4-fluoro-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C	NMVKSNPKIBDAFP-WJONJSRFSA-N	C24H30FN3O4	443.512	InChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-10-9-19(27-23(29)17-5-7-18(25)8-6-17)11-20(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16+,22+/m0/s1		chebi:24995		lincs	LSM-15849;	;formula	C24H30FN3O4
chebi:100572				1-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-8-[4-oxanyl(oxo)methyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		C27H42N4O6	NYJPVGKIWASVOA-JXQFQVJHSA-N	518.647	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)C3CCOCC3)C)OC)C	InChI=1S/C27H42N4O6/c1-6-11-28-27(34)29-21-7-8-22-23(14-21)37-17-19(3)31(25(32)20-9-12-36-13-10-20)15-18(2)24(35-5)16-30(4)26(22)33/h7-8,14,18-20,24H,6,9-13,15-17H2,1-5H3,(H2,28,29,34)/t18-,19-,24-/m0/s1		chebi:24995		lincs	LSM-11946;	;formula	C27H42N4O6
chebi:73419				Asn-Asp		247.20530	N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O	L-asparaginyl-L-aspartic acid	C8H13N3O6	HZYFHQOWCFUSOV-IMJSIDKUSA-N	L-Asn-L-Asp	N-D	InChI=1S/C8H13N3O6/c9-3(1-5(10)12)7(15)11-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H2,10,12)(H,11,15)(H,13,14)(H,16,17)/t3-,4-/m0/s1	ND		chebi:46761		hmdb	HMDB28727;	;reaxys	14650454;	;formula	C8H13N3O6
chebi:125340				4-(3-chloro-2-fluorophenoxy)-1-[[6-(2-thiazolylamino)-2-pyridinyl]methyl]-1-cyclohexanecarboxylic acid		461.939	InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)	LCVIRAZGMYMNNT-UHFFFAOYSA-N	C22H21ClFN3O3S	C1CC(CCC1OC2=C(C(=CC=C2)Cl)F)(CC3=NC(=CC=C3)NC4=NC=CS4)C(=O)O		chebi:35618		lincs	LSM-36812;	;formula	C22H21ClFN3O3S
chebi:75007				Tyr-Val		280.31960	C14H20N2O4	Tyrosylvaline	L-tyrosyl-L-valine	OYOQKMOWUDVWCR-RYUDHWBXSA-N	CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O	YV	L-Tyr-L-Val	InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1	Tyrosyl-Valine		chebi:46761		hmdb	HMDB29118;	;reaxys	6419040;	;formula	C14H20N2O4
chebi:119147				4-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide		InChI=1S/C24H28FN3O5S/c25-18-6-9-21(10-7-18)34(31,32)26-22-11-8-20(33-23(22)17-29)16-24(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-11,20,22-23,26,29H,12-17H2/t20-,22+,23+/m1/s1	C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@H]3C=C[C@@H]([C@@H](O3)CO)NS(=O)(=O)C4=CC=C(C=C4)F	489.562	C24H28FN3O5S	RXWWLGBTGKBRLQ-PUHATCMVSA-N				lincs	LSM-30596;	;formula	C24H28FN3O5S
chebi:57848				1,4-diguanidiniumylbutane		C6H18N6	1,4-diguanidiniumylbutane dication	HGMDNMBBCKDWTQ-UHFFFAOYSA-P	174.24730	1,4-diguanidiniumylbutane(2+)	InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)/p+2	NC(=[NH2+])NCCCCNC(N)=[NH2+]	(butane-1,4-diyldiimino)bis(aminomethaniminium)		chebi:60251		formula	C6H18N6
chebi:5060				Filixic acid BBB		Filixic acid BBB	CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)c1O	Filicin	InChI=1S/C36H44O12/c1-8-11-20(37)23-27(41)16(14-18-29(43)24(21(38)12-9-2)33(47)35(4,5)31(18)45)26(40)17(28(23)42)15-19-30(44)25(22(39)13-10-3)34(48)36(6,7)32(19)46/h40-42,45-48H,8-15H2,1-7H3	C36H44O12	668.729	CBJLTLWLKQTVHD-UHFFFAOYSA-N		chebi:33308		cas	4482-83-1;	;kegg	C10693;	;knapsack	C00002696;	;formula	C36H44O12
chebi:61023				nitrososulfapyridine		BSKSJHKKONCCLN-UHFFFAOYSA-N	nitroso sulfapyridine	C11H9N3O3S	O=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1	nitrososulfapyridine	263.27200	4-nitroso-N-(pyridin-2-yl)benzenesulfonamide	InChI=1S/C11H9N3O3S/c15-13-9-4-6-10(7-5-9)18(16,17)14-11-3-1-2-8-12-11/h1-8H,(H,12,14)		chebi:35358		pmid	20159253;	;formula	C11H9N3O3S
chebi:101030				2-[(2S,4aS,12aS)-8-[[(4-chloroanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		XIGYLWQKLZSYNZ-SCTDOJESSA-N	C30H38ClN5O5	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=C(C=C4)Cl)CC(=O)NCCN5CCCCC5	InChI=1S/C30H38ClN5O5/c1-35-25-11-10-23(18-28(37)32-13-16-36-14-3-2-4-15-36)41-27(25)19-40-26-12-9-22(17-24(26)29(35)38)34-30(39)33-21-7-5-20(31)6-8-21/h5-9,12,17,23,25,27H,2-4,10-11,13-16,18-19H2,1H3,(H,32,37)(H2,33,34,39)/t23-,25-,27+/m0/s1	584.107				lincs	LSM-12403;	;formula	C30H38ClN5O5
chebi:120120				2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		417.499	C22H31N3O5	InChI=1S/C22H31N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-8,16,18-20,26H,9-15H2,1H3,(H,23,27)(H,24,28)/t16-,18-,19-,20+/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3	NQVHKOMHSOOYQX-AFYVEPGGSA-N		chebi:22475		lincs	LSM-31563;	;formula	C22H31N3O5
chebi:107935				2-(2-methoxyethyl)-9-methyl-4-[(4-methyl-1-piperidinyl)-oxomethyl]-1-pyrido[3,4-b]indolone		InChI=1S/C22H27N3O3/c1-15-8-10-24(11-9-15)21(26)17-14-25(12-13-28-3)22(27)20-19(17)16-6-4-5-7-18(16)23(20)2/h4-7,14-15H,8-13H2,1-3H3	CC1CCN(CC1)C(=O)C2=CN(C(=O)C3=C2C4=CC=CC=C4N3C)CCOC	C22H27N3O3	NVJXEMYYMSDBAO-UHFFFAOYSA-N	381.469				lincs	LSM-19312;	;formula	C22H27N3O3
chebi:114312				N-[[[2-furanyl(oxo)methyl]hydrazo]-sulfanylidenemethyl]-3-(4-methoxyphenyl)-2-propenamide		C16H15N3O4S	OXJJVSUMNJBHTR-UHFFFAOYSA-N	InChI=1S/C16H15N3O4S/c1-22-12-7-4-11(5-8-12)6-9-14(20)17-16(24)19-18-15(21)13-3-2-10-23-13/h2-10H,1H3,(H,18,21)(H2,17,19,20,24)	COC1=CC=C(C=C1)C=CC(=O)NC(=S)NNC(=O)C2=CC=CO2	345.375				lincs	LSM-25772;	;formula	C16H15N3O4S
chebi:118687				N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]ethyl]-1,3-benzodioxole-5-carboxamide		COC1=CC=CC=C1NC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCNC(=O)C3=CC4=C(C=C3)OCO4	C24H29N3O7	InChI=1S/C24H29N3O7/c1-31-19-5-3-2-4-17(19)26-24(30)27-18-8-7-16(34-22(18)13-28)10-11-25-23(29)15-6-9-20-21(12-15)33-14-32-20/h2-6,9,12,16,18,22,28H,7-8,10-11,13-14H2,1H3,(H,25,29)(H2,26,27,30)/t16-,18-,22-/m0/s1	RAMPQQLLROWEJQ-ZJBJCVSYSA-N	471.504				lincs	LSM-30136;	;formula	C24H29N3O7
chebi:130946				[(2R,3R)-3-phenyl-6-(2-pyridinylmethyl)-1-(5-pyrimidinylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol		InChI=1S/C23H25N5O/c29-14-21-22(19-6-2-1-3-7-19)23(28(21)12-18-10-24-17-25-11-18)15-27(16-23)13-20-8-4-5-9-26-20/h1-11,17,21-22,29H,12-16H2/t21-,22+/m0/s1	WURJDUNUSFAORT-FCHUYYIVSA-N	C23H25N5O	C1C2(CN1CC3=CC=CC=N3)[C@@H]([C@@H](N2CC4=CN=CN=C4)CO)C5=CC=CC=C5	387.478				lincs	LSM-42494;	;formula	C23H25N5O
chebi:78567				beta-aminoarteether		2-(10beta-dihydroartemisinoxy)ethylamine	beta-2'-aminoarteether	327.41590	C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCN)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	2-[[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl]oxy]ethanamine	HPGHCIXRRLNXRN-XQLAAWPRSA-N	C17H29NO5	2-{[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0(4,13).0(8,13)]hexadec-10-yl]oxy}ethanamine	InChI=1S/C17H29NO5/c1-10-4-5-13-11(2)14(19-9-8-18)20-15-17(13)12(10)6-7-16(3,21-15)22-23-17/h10-15H,4-9,18H2,1-3H3/t10-,11-,12+,13+,14+,15-,16-,17-/m1/s1	10-(beta-aminoethoxy)dihydroartemisinin		chebi:63920		pmid	23459298;	;formula	C17H29NO5;	;reaxys	7378418
chebi:125209				5-(3,3-dimethyl-2-oxobutoxy)-4-ethyl-7-methyl-1-benzopyran-2-one		C18H22O4	302.366	InChI=1S/C18H22O4/c1-6-12-9-16(20)22-14-8-11(2)7-13(17(12)14)21-10-15(19)18(3,4)5/h7-9H,6,10H2,1-5H3	CCC1=CC(=O)OC2=C1C(=CC(=C2)C)OCC(=O)C(C)(C)C	WVVMQNZKEZKSMP-UHFFFAOYSA-N				lincs	LSM-36676;	;formula	C18H22O4
chebi:70056				Landomycin M		InChI=1S/C49H62O18/c1-20-14-26-10-11-28-43(41(26)29(50)15-20)47(57)27-8-7-9-34(42(27)46(28)56)64-38-18-32(53)49(25(6)62-38)67-40-19-35(45(55)23(4)60-40)65-36-13-12-33(21(2)58-36)63-37-17-31(52)48(24(5)61-37)66-39-16-30(51)44(54)22(3)59-39/h7-11,14-15,21-25,30-33,35-40,44-45,48-55H,12-13,16-19H2,1-6H3/t21-,22+,23+,24+,25+,30+,31+,32+,33-,35+,36-,37-,38-,39-,40-,44+,45+,48+,49+/m0/s1	CIMVKHLLOLGAFV-UYCWPDQGSA-N	939.00580	1-Hydroxy-3-methyl-7,12-dioxo-7,12-dihydro-8-tetraphenyl 2,6-dideoxy-4-O-{2,6-dideoxy-3-O-[(2S,5S,6S)-5-{[2,6-dideoxy-4-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-6-methyltetrahydro-2H-pyran-2-yl]-beta-D-arabino-hexopyranosyl}-beta-D-arabino-hexopyranoside	C49H62O18	[H][C@@]1(CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1C[C@@H](O)[C@]([H])(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1				pmid	21188999;	;formula	C49H62O18
chebi:91462		chebi:131826		SU6656		371.455	N1C(C(C2=C1C=CC(=C2)S(N(C)C)(=O)=O)=CC=3NC4=C(C3)CCCC4)=O	N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylene)indoline-5-sulfonamide	InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)	LOGJQOUIVKBFGH-UHFFFAOYSA-N	SU 6656	C19H21N3O3S	SU-6656		chebi:35358	chebi:38459		cas	330161-87-0;	;lincs	LSM-1219;	;pmid	23386415	22244830	16504759	22102627	15677565	24275091	22034098	11074000	24093774	15985613;	;formula	C19H21N3O3S	371.455
chebi:102117				2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester		FKMAUGDURCCEJG-ZRUFSTJUSA-N	COC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2)O	259.299	C12H21NO5	InChI=1S/C12H21NO5/c1-16-12(15)4-9-2-3-10-11(18-9)7-17-6-8(14)5-13-10/h8-11,13-14H,2-7H2,1H3/t8-,9+,10-,11+/m0/s1				lincs	LSM-13477;	;formula	C12H21NO5
chebi:31498				dimethicone macromolecule		dimethicone	poly(dimethylsiloxane)	Dimethicone	Sentry Dimethicone	dimeticona	C8H24O2Si3	dimeticone	236.53150	dimethyl polysiloxane, bis(trimethylsilyl)-terminated	dimethylpolysiloxane	Dimethicone 350	alpha-(trimethylsilyl)-omega-methylpoly(oxy(dimethylsilylene))	dimeticonum	PDMS	polydimethylsiloxane		chebi:48137		cas	9006-65-9;	;kegg	D01540;	;formula	C8H24O2Si3
chebi:20367		chebi:34404		4-formylsalicylic acid		JQSSYLDZHAPSJO-UHFFFAOYSA-N	166.13080	4-carboxy-3-hydroxybenzaldehyde	4-formyl-2-hydroxybenzoic acid	C8H6O4	OC(=O)c1ccc(C=O)cc1O	4-Formyl-2-hydroxybenzoic acid	4-Formylsalicylic acid	InChI=1S/C8H6O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H,(H,11,12)		chebi:25389	chebi:17478		cas	51572-88-4;	;um-bbd_compid	c0703;	;kegg	C14100;	;reaxys	1102566;	;formula	C8H6O4
chebi:36517				germacrene A		(1E,4E,7xi)-germacra-1(10),4,11(12)-triene	C15H24	XMRKUJJDDKYUHV-SJRHNVSNSA-N	Germacren A	CC(=C)C1CC\\C(C)=C\\CC\\C(C)=C\\C1	InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+	204.35106		chebi:36743		beilstein	6500908;	;formula	C15H24
chebi:111903				N-[(5S,6R,9R)-5-methoxy-8-[(4-methoxyphenyl)methyl]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		AXRPYCYFPRGHTO-IEOSBIPESA-N	602.746	C33H38N4O5S	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CC=C(C=C5)OC	InChI=1S/C33H38N4O5S/c1-21-17-37(18-23-10-13-25(40-4)14-11-23)22(2)20-42-28-16-24(12-15-26(28)33(39)36(3)19-29(21)41-5)34-31(38)32-35-27-8-6-7-9-30(27)43-32/h6-16,21-22,29H,17-20H2,1-5H3,(H,34,38)/t21-,22-,29-/m1/s1		chebi:24995		lincs	LSM-23316;	;formula	C33H38N4O5S
chebi:124955				(3aR,4S,9bS)-8-[2-(3-fluorophenyl)ethynyl]-4-(hydroxymethyl)-N-(2-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		485.550	CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C#CC4=CC(=CC=C4)F)C(=O)NC5=CC=CC=C5OC)CO	FQSGLAJUBUSVPO-MDBQKXLBSA-N	C29H28FN3O3	InChI=1S/C29H28FN3O3/c1-32-25-13-12-20(11-10-19-6-5-7-21(30)16-19)17-23(25)28-22(26(32)18-34)14-15-33(28)29(35)31-24-8-3-4-9-27(24)36-2/h3-9,12-13,16-17,22,26,28,34H,14-15,18H2,1-2H3,(H,31,35)/t22-,26+,28-/m0/s1				lincs	LSM-36414;	;formula	C29H28FN3O3
chebi:38803				perflubron		FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br	perfluoro-octylbromide	WTWWXOGTJWMJHI-UHFFFAOYSA-N	498.96245	bromure de n-perfluorooctyle	C8BrF17	perfluorooctyl bromide	LiquiVent	CF3-(CF2)6-CF2-Br	PFOB	1-bromoperfluorooctane	InChI=1S/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26	1-bromoheptadecafluorooctane	Imagent GI	1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane				cas	423-55-2;	;patent	WO2006059063	WO0234297	US3975512	CA2156922	US5928663	RU2162692	WO9103267	WO2007105978	EP0549387	GB1381879	WO2007139827;	;beilstein	2016022;	;gmelin	613053;	;formula	C8BrF17
chebi:121294				3-(3,4-dimethoxyphenyl)-2-propenoic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester		345.347	UHPXVJSRPCHXBM-UHFFFAOYSA-N	COC1=C(C=C(C=C1)C=CC(=O)OCC(=O)NCC2=CC=CO2)OC	C18H19NO6	InChI=1S/C18H19NO6/c1-22-15-7-5-13(10-16(15)23-2)6-8-18(21)25-12-17(20)19-11-14-4-3-9-24-14/h3-10H,11-12H2,1-2H3,(H,19,20)		chebi:24689		lincs	LSM-32737;	;formula	C18H19NO6
chebi:98891				2-[(2R,3S,6R)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(4-morpholinyl)propyl]acetamide		C1COCCN1CCCNC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3F	C21H30FN3O6S	InChI=1S/C21H30FN3O6S/c22-17-4-1-2-5-20(17)32(28,29)24-18-7-6-16(31-19(18)15-26)14-21(27)23-8-3-9-25-10-12-30-13-11-25/h1-2,4-7,16,18-19,24,26H,3,8-15H2,(H,23,27)/t16-,18-,19-/m0/s1	471.545	XLDWFJCTUAPIOT-WDSOQIARSA-N		chebi:35358		lincs	LSM-10270;	;formula	C21H30FN3O6S
chebi:110316				2-[(1S,3R,4aS,9aR)-6-[[(4-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		416.400	C21H21FN2O6	InChI=1S/C21H21FN2O6/c22-11-1-3-12(4-2-11)23-21(28)24-13-5-6-17-15(7-13)16-8-14(9-19(26)27)29-18(10-25)20(16)30-17/h1-7,14,16,18,20,25H,8-10H2,(H,26,27)(H2,23,24,28)/t14-,16+,18+,20-/m1/s1	MPRUPAINZQILBH-VKSDOSABSA-N	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)F)CO)CC(=O)O				lincs	LSM-21765;	;formula	C21H21FN2O6
chebi:95670				N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide		539.645	ZKVMCHGVVVSISB-XMERXJNXSA-N	InChI=1S/C28H33N3O6S/c1-19-16-31(20(2)18-32)38(34,35)27-12-11-21(23-9-5-6-10-24(23)36-4)14-25(27)37-26(19)17-30(3)28(33)22-8-7-13-29-15-22/h5-15,19-20,26,32H,16-18H2,1-4H3/t19-,20-,26-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)C(=O)C4=CN=CC=C4)[C@H](C)CO	C28H33N3O6S		chebi:25529		lincs	LSM-7049;	;formula	C28H33N3O6S
chebi:64358				rivastigmine tartrate		rivastigmine hydrogen tartrate	GWHQHAUAXRMMOT-MBANBULQSA-N	SDZ-ENA 713	(1S)-1-(3-{[ethyl(methyl)carbamoyl]oxy}phenyl)-N,N-dimethylethanaminium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate	Exelon	C18H28N2O8	O[C@H]([C@@H](O)C(O)=O)C(O)=O.CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C	3-[(1S)-1-(dimethylamino)ethyl]phenyl ethyl(methyl)carbamate (2R,3R)-2,3-dihydroxybutanedioate	400.42350	InChI=1S/C14H22N2O2.C4H6O6/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4;5-1(3(7)8)2(6)4(9)10/h7-11H,6H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-;1-,2-/m01/s1				kegg	D02558;	;formula	C18H28N2O8;	;patent	US2008255383	US2008306280	EP2233465	EP1980552;	;cas	129101-54-8;	;drugbank	DB00989;	;reaxys	9305032;	;pmid	17122027	17612707	21880452	15119476
chebi:80621				Albendazole-2-aminosulfone		InChI=1S/C10H13N3O2S/c1-2-5-16(14,15)7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6H,2,5H2,1H3,(H3,11,12,13)	C10H13N3O2S	CCCS(=O)(=O)c1ccc2[nH]c(N)nc2c1	WTPBIYSMFKUQKY-UHFFFAOYSA-N	239.29400		chebi:16385		cas	80983-34-2;	;kegg	C16627;	;formula	C10H13N3O2S
chebi:90607				L-tyrosine 2-naphthylamide		306.359	L-tyrosine beta-naphthylamide	InChI=1S/C19H18N2O2/c20-18(11-13-5-9-17(22)10-6-13)19(23)21-16-8-7-14-3-1-2-4-15(14)12-16/h1-10,12,18,22H,11,20H2,(H,21,23)/t18-/m0/s1	BZBYYTSHGRKCJJ-SFHVURJKSA-N	N-(beta-naphthyl)-L-tyrosinamide	N-naphthalen-2-yl-L-tyrosinamide	O=C(NC=1C=CC2=C(C1)C=CC=C2)[C@@H](N)CC=3C=CC(=CC3)O	N-tyrosyl-2-aminonaphthalene	(S)-2-Amino-3-(p-hydroxyphenyl)-N-(2-naphthyl)propionamide	N-(2-naphthyl)-L-tyrosinamide	C19H18N2O2		chebi:22475	chebi:88330		cas	4357-95-3;	;reaxys	4511194;	;formula	C19H18N2O2
chebi:55542				2-amino-2',6'-butyroxylidide		C12H18N2O	BKIOLJSGLVWVCP-UHFFFAOYSA-N	N-(2-aminobutyryl)-2,6-dimethylaniline	2-amino-N-(2,6-dimethylphenyl)butanamide	206.28410	InChI=1S/C12H18N2O/c1-4-10(13)12(15)14-11-8(2)6-5-7-9(11)3/h5-7,10H,4,13H2,1-3H3,(H,14,15)	CCC(N)C(=O)Nc1c(C)cccc1C		chebi:22475		beilstein	2417106;	;pmid	9989796;	;formula	C12H18N2O
chebi:62275				alpha-Neup5Gc-(2->6)-D-GalpNAc		N-glycoloyl-alpha-neuraminyl-(2->6)-N-acetyl-D-galactosamine	C19H32N2O15	2-acetamido-2-deoxy-6-O-[3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl]-D-galactopyranose	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	IKLJMSMMTKMQHU-DWNYKBTESA-N	528.46180	InChI=1S/C19H32N2O15/c1-6(24)20-12-15(30)14(29)9(35-17(12)31)5-34-19(18(32)33)2-7(25)11(21-10(27)4-23)16(36-19)13(28)8(26)3-22/h7-9,11-17,22-23,25-26,28-31H,2-5H2,1H3,(H,20,24)(H,21,27)(H,32,33)/t7-,8+,9+,11+,12+,13+,14-,15+,16+,17?,19+/m0/s1	alpha-Neu5Gc-(2->6)-GalNAc	3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-D-galactopyranose				pmid	18669916;	;formula	C19H32N2O15
chebi:132202				(2R)-CDP-glycerol		C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@@H](CO)O)(=O)O)(=O)O	InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6-,7-,9-,10-,11-/m1/s1	C12H21N3O13P2	HHPOUCCVONEPRK-JBSYKWBFSA-N	cytidine 5'-{3-[(2R)-2,3-dihydroxypropyl] dihydrogen diphosphate}	5'-O-[({[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]cytidine	477.255		chebi:17885		metacyc	CPD-606;	;formula	C12H21N3O13P2;	;reaxys	69438
chebi:74201				N-(2-hydroxydocosanoyl)-4-hydroxy-15-methylhexadecasphinganine		InChI=1S/C39H79NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-37(43)39(45)40-35(33-41)38(44)36(42)31-28-25-22-20-19-21-24-27-30-34(2)3/h34-38,41-44H,4-33H2,1-3H3,(H,40,45)/t35-,36+,37?,38-/m0/s1	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	KBJNXFMLOQQSRM-IEICXCTKSA-N	642.04830	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]docosanamide	C39H79NO5	N-(2-hydroxydocosanoyl)-4-hydroxy-15-methylhexadecahydrosphingosine		chebi:71234		formula	C39H79NO5
chebi:98097				1-(2,5-difluorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		490.544	C25H32F2N4O4	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C)C	AKULYVRZEMKLJR-LNPFQXMTSA-N	InChI=1S/C25H32F2N4O4/c1-15-12-30(3)16(2)14-35-22-11-18(7-8-19(22)24(32)31(4)13-23(15)34-5)28-25(33)29-21-10-17(26)6-9-20(21)27/h6-11,15-16,23H,12-14H2,1-5H3,(H2,28,29,33)/t15-,16-,23+/m1/s1		chebi:24995		lincs	LSM-9476;	;formula	C25H32F2N4O4
chebi:74448				senegasaponin b		InChI=1S/C69H102O31/c1-29-53(97-57-48(81)44(77)38(27-90-57)95-59-49(82)45(78)42(75)36(25-70)93-59)47(80)51(84)58(91-29)98-55-52(85)54(96-41(74)16-11-31-9-12-32(89-8)13-10-31)30(2)92-61(55)100-63(88)68-20-19-64(3,4)23-34(68)33-14-15-39-65(5)24-35(73)56(99-60-50(83)46(79)43(76)37(26-71)94-60)67(7,62(86)87)40(65)17-18-66(39,6)69(33,28-72)22-21-68/h9-14,16,29-30,34-40,42-61,70-73,75-85H,15,17-28H2,1-8H3,(H,86,87)/t29-,30+,34-,35-,36+,37+,38+,39+,40+,42-,43+,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55+,56-,57-,58-,59-,60-,61-,65+,66+,67-,68-,69-/m0/s1	beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-1-O-[(2beta,3beta)-3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl]-4-O-[3-(4-methoxyphenyl)prop-2-enoyl]-beta-D-galactopyranose	1427.52960	C69H102O31	FVWWKTQCICTOAX-XLWXACFGSA-N	[H]C(=CC(=O)O[C@H]1[C@@H](C)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O[C@]2([H])O[C@@H](C)[C@H](O[C@]3([H])OC[C@@H](O[C@]4([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)c1ccc(OC)cc1		chebi:35868	chebi:36087		pmid	8582013;	;formula	C69H102O31
chebi:64340				alpha-cyano-4-hydroxycinnamic acid		CHCA	alpha-Cyano	AFVLVVWMAFSXCK-VMPITWQZSA-N	InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/b8-5+	OC(=O)C(\\C#N)=C\\c1ccc(O)cc1	189.16750	C10H7NO3	2-cyano-3-(4-hydroxyphenyl)acrylic acid	(2E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid		chebi:18379	chebi:24688		cas	28166-41-8;	;wikipedia	Alpha-cyano-4-hydroxycinnamic_acid;	;pmid	14715888	15150841	11217742	15694775	15144210	19927305	16401911	8750232	19435303;	;formula	C10H7NO3;	;reaxys	2645333
chebi:119670				3-(3-fluorophenyl)-1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		CCCC#CC1=CC2=C(N=C1)O[C@H]([C@@H](CN(C2=O)[C@H](C)CO)C)CN(C)C(=O)NC3=CC(=CC=C3)F	C27H33FN4O4	496.575	InChI=1S/C27H33FN4O4/c1-5-6-7-9-20-12-23-25(29-14-20)36-24(18(2)15-32(26(23)34)19(3)17-33)16-31(4)27(35)30-22-11-8-10-21(28)13-22/h8,10-14,18-19,24,33H,5-6,15-17H2,1-4H3,(H,30,35)/t18-,19-,24+/m1/s1	QSIOMQGNLKPVMQ-IECBHUPTSA-N				lincs	LSM-31116;	;formula	C27H33FN4O4
chebi:103267				LSM-14611		413.554	InChI=1S/C24H35N3O3/c1-3-7-17-10-11-19-22-21(23(29)25-12-4-2)18(15-28)20(14-27(19)24(17)30)26(22)13-16-8-5-6-9-16/h3,7,10-11,16,18,20-22,28H,4-6,8-9,12-15H2,1-2H3,(H,25,29)/t18-,20-,21+,22+/m0/s1	GKHQQRXCSHYBEI-VXSCBNMQSA-N	C24H35N3O3	CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C=CC)[C@H]1N2CC4CCCC4)CO		chebi:46770		lincs	LSM-14611;	;formula	C24H35N3O3
chebi:6417				(2R,3S,4S)-leucodelphinidin		322.26690	ZEACOKJOQLAYTD-SOUVJXGZSA-N	(2R,3S,4S)-3,4,5,7,3',4',5'-heptahydroxyflavan	Leucodelphinidin	C15H14O8	(2R,3S)-gallocatechin-4beta-ol	(2R,3S,4S)-2-(3,4,5-trihydroxyphenyl)chroman-3,4,5,7-tetrol	O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1	(2R,3S,4S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol	InChI=1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H/t13-,14-,15+/m0/s1	(2R,3S,4S)-3,3',4,4',5,5',7-heptahydroxyflavan		chebi:71216	chebi:60835		wikipedia	Leucodelphinidin;	;kegg	C05909;	;formula	C15H14O8;	;lipid_maps_instance	LMPK12020209;	;pmid	3293532	16664326	7814088;	;knapsack	C00008992	C00020637;	;metacyc	CPD-7088
chebi:117742				1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C29H45N5O6	559.699	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C	YDWJBUOXSRVMJV-QIRMHMFVSA-N	InChI=1S/C29H45N5O6/c1-18-15-34(19(2)17-35)28(36)24-14-23(30-29(37)31-27-21(4)32-40-22(27)5)11-12-25(24)39-20(3)10-8-9-13-38-26(18)16-33(6)7/h11-12,14,18-20,26,35H,8-10,13,15-17H2,1-7H3,(H2,30,31,37)/t18-,19-,20-,26-/m1/s1		chebi:24995		lincs	LSM-29191;	;formula	C29H45N5O6
chebi:36833				tellurocyanic acid		nitridotellanidocarbon	CHNTe	tellurocyanic acid	[TeH]C#N	[CN(TeH)]	FSSLLCCLSQEQDK-UHFFFAOYSA-N	154.62538	HTeCN	InChI=1S/CHNTe/c2-1-3/h3H				beilstein	1732482;	;formula	CHNTe
chebi:106683				2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CN=CC=C3	C26H34N4O6	LTGSPNUZXQNZNT-IEGUWTFLSA-N	498.572	InChI=1S/C26H34N4O6/c1-17-13-30(25(32)19-7-6-10-27-12-19)18(2)15-36-22-11-20(28-24(31)16-34-4)8-9-21(22)26(33)29(3)14-23(17)35-5/h6-12,17-18,23H,13-16H2,1-5H3,(H,28,31)/t17-,18+,23-/m1/s1		chebi:24995		lincs	LSM-18041;	;formula	C26H34N4O6
chebi:111870				N-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		CVHVMLMNHJNHLJ-GNMOFYLKSA-N	InChI=1S/C29H39N3O4/c1-20-16-32(17-23-10-11-23)21(2)19-36-26-13-12-24(30-28(33)14-22-8-6-5-7-9-22)15-25(26)29(34)31(3)18-27(20)35-4/h5-9,12-13,15,20-21,23,27H,10-11,14,16-19H2,1-4H3,(H,30,33)/t20-,21-,27+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	C29H39N3O4	493.639		chebi:24995		lincs	LSM-23283;	;formula	C29H39N3O4
chebi:106841				N-[(3R,9S,10S)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h13-18,20,24-26,28,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26+,32+/m0/s1	C35H50N4O6	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4	LKIIRWUIYHEPDR-MQBJWECPSA-N	622.796		chebi:24995		lincs	LSM-18196;	;formula	C35H50N4O6
chebi:63839				(24S)-7alpha,12alpha,24-trihydroxycholest-4-en-3-one		(24S)-7alpha,12alpha,24-trihydroxycholest-4-en-3-one	C27H44O4	InChI=1S/C27H44O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h12,15-16,19-25,29-31H,6-11,13-14H2,1-5H3/t16-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CC[C@H](O)C(C)C	JZKUXZQOULZTIJ-SNRWSJROSA-N	432.63590	4-cholesten-7alpha,12alpha,24(S)-triol-3-one		chebi:48714		formula	C27H44O4
chebi:89798				DG(20:3(8Z,11Z,14Z)/20:1(11Z)/0:0)		1-Homo-gamma-linolenoyl-2-eicosenoyl-sn-glycerol	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])O	DG(20:3/20:1)	DG(20:3w6/20:1w9)	DAG(20:3w6/20:1w9)	Diacylglycerol	Diglyceride	InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,41,44H,3-10,12,14-16,21-22,24,26-40H2,1-2H3/b13-11-,19-17-,20-18-,25-23-/t41-/m0/s1	DAG(20:3/20:1)	C43H76O5	Diacylglycerol(20:3n6/20:1n9)	RYBURRAWDXPPKP-CHDLVFITSA-N	DAG(40:4)	DG(20:3n6/20:1n9)	673.062	1-Homo-g-linolenoyl-2-eicosenoyl-sn-glycerol	Diacylglycerol(20:3/20:1)	Diacylglycerol(40:4)	DAG(20:3n6/20:1n9)	DG(40:4)	(2S)-3-hydroxy-2-[(11Z)-icos-11-enoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	Diacylglycerol(20:3w6/20:1w9)		chebi:18035		hmdb	HMDB07485;	;pmid	20671299;	;formula	C43H76O5
chebi:109071				2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(5-methyl-4-phenyl-2-thiazolyl)acetamide		InChI=1S/C20H16N4O3S/c1-12-17(13-7-3-2-4-8-13)22-20(28-12)21-16(25)11-24-19(27)15-10-6-5-9-14(15)18(26)23-24/h2-10H,11H2,1H3,(H,23,26)(H,21,22,25)	C20H16N4O3S	YDCIWBQGMNWGIG-UHFFFAOYSA-N	CC1=C(N=C(S1)NC(=O)CN2C(=O)C3=CC=CC=C3C(=O)N2)C4=CC=CC=C4	392.433				lincs	LSM-20469;	;formula	C20H16N4O3S
chebi:110528				4-fluoro-N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO	OOPGLCWBUZVAMU-LLGFUMIMSA-N	C22H32FN5O5S	497.585	InChI=1S/C22H32FN5O5S/c1-16-12-27(17(2)14-29)22(30)5-4-10-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,11,16-17,21,29H,4-5,10,12-15H2,1-3H3/t16-,17+,21-/m1/s1		chebi:24995		lincs	LSM-21975;	;formula	C22H32FN5O5S
chebi:108849				N-[(2S,3S)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO	KWOBPQGHYDHVIO-YHGPEZAFSA-N	C31H41FN4O5	568.681	InChI=1S/C31H41FN4O5/c1-20-17-36(21(2)19-37)29(38)16-23-15-26(33-30(39)22-7-5-4-6-8-22)13-14-27(23)41-28(20)18-35(3)31(40)34-25-11-9-24(32)10-12-25/h9-15,20-22,28,37H,4-8,16-19H2,1-3H3,(H,33,39)(H,34,40)/t20-,21-,28+/m0/s1				lincs	LSM-20248;	;formula	C31H41FN4O5
chebi:119995				5-methyl-N'-(2-pyrrolylidenemethyl)-3-isoxazolecarbohydrazide		InChI=1S/C10H10N4O2/c1-7-5-9(14-16-7)10(15)13-12-6-8-3-2-4-11-8/h2-6,12H,1H3,(H,13,15)	C10H10N4O2	218.212	CC1=CC(=NO1)C(=O)NNC=C2C=CC=N2	VBOABWDJZCIRIH-UHFFFAOYSA-N				lincs	LSM-31438;	;formula	C10H10N4O2
chebi:84730				desferrioxamine E(3-)		[O-]N1CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC1=O	597.68260	C27H45N6O9	2,5,13,16,24,27-hexaoxo-1,6,12,17,23,28-hexaazacyclotritriacontane-1,12,23-triolate	InChI=1S/C27H45N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h1-21H2,(H,28,34)(H,29,35)(H,30,36)/q-3	WXIWKPBDYNJGJA-UHFFFAOYSA-N		chebi:24648		formula	C27H45N6O9
chebi:65888				eurysterol A		InChI=1S/C27H46O7S.Na/c1-17(2)6-5-7-18(3)20-8-9-21-24(20,4)12-11-22-25-13-10-19(34-35(30,31)32)14-27(25,29)23(28)15-26(21,22)33-16-25;/h17-23,28-29H,5-16H2,1-4H3,(H,30,31,32);/q;+1/p-1/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27+;/m1./s1	536.69700	C27H45NaO7S	sodium 5alpha-cholestan-8,19-epoxy-3beta,5,6beta-triol-3-sulphate	NPTYMHRTUPEDPI-WQTFAPJPSA-M	sodium (3beta,5alpha,6beta)-5,6-dihydroxy-8,19-epoxycholestan-3-yl sulfate	[Na+].[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]34CC[C@@H](C[C@]3(O)[C@H](O)C[C@@]21OC4)OS([O-])(=O)=O)[C@H](C)CCCC(C)C				reaxys	11166278;	;formula	C27H45NaO7S;	;pmid	17378608
chebi:86466				potassium tetrathionate		Tetrathionic acid, dipotassium salt	302.45300	UVTKHPSJNFFIDG-UHFFFAOYSA-L	InChI=1S/2K.H2O6S4/c;;1-9(2,3)7-8-10(4,5)6/h;;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2	Dipotassium tetrathionate	K2O6S4	[K+].[K+].[O-]S(=O)(=O)SSS([O-])(=O)=O				cas	13932-13-3;	;reaxys	16538193	27428737;	;formula	K2O6S4
chebi:58142				4-carboxy-2-hydroxy-cis,cis-muconate(3-)		4-carboxy-2-hydroxy-cis,cis-muconate	C7H3O7	4-carboxy-2-hydroxy-cis,cis-muconate trianion	QWLUKZXOQAQUFQ-DXLKSGPOSA-K	(1E,3E)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylate	199.09450	InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+,4-1+	O\\C(=C\\C(=C/C([O-])=O)C([O-])=O)C([O-])=O		chebi:27092		formula	C7H3O7
chebi:29013		chebi:42742	chebi:24133	chebi:5201		fusidic acid		(2Z)-2-[(17Z)-16beta-acetoxy-3alpha,11alpha-dihydroxy-4alpha,8alpha,10,14beta-tetramethyl-5alpha,9beta,13alpha-gonan-17-ylidene]-6-methylhept-5-enoic acid	IECPWNUMDGFDKC-MZJAQBGESA-N	Fusidic acid	Ramycin	C31H48O6	516.70920	fucidic acid	Fusidine	InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1	[H][C@@]12CC[C@@]3(C)[C@@]([H])([C@H](O)C[C@@]4([H])\\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O)[C@@]1(C)CC[C@@H](O)[C@H]2C	Fucidin acid		chebi:35915	chebi:36835	chebi:79020		wikipedia	Fusidic_acid;	;pdbechem	FUA;	;kegg	D04281	C06694;	;formula	C31H48O6;	;lipid_maps_instance	LMPR0106040001;	;cas	6990-06-3;	;metacyc	CPD0-1606;	;knapsack	C00023903;	;reaxys	2197692;	;beilstein	2197692	5672885;	;hmdb	HMDB15570;	;drugbank	DB02703;	;pmid	23147726	20797618	22354299	22888356	13899435	13996455	12937375	8624493	22645663	22197537	15843024	22066960	23114758	22100514	22308410	11412963	23102978	22290345	17082187	22612900
chebi:6888				6alpha-methylprednisolone		(6alpha,11beta)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione	C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	11beta,17,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione	1-dehydro-6alpha-methylhydrocortisone	VHRSUDSXCMQTMA-PJHHCJLFSA-N	metilprednisolona	Methylprednisolon	methylprednisolonum	Medrate	Medrone	methylprednisolone	C22H30O5	374.47060	Solomet	Urbason	Delta(1)-6alpha-methylhydrocortisone	6alpha-methyl-11beta,17alpha,21-triol-1,4-pregnadiene-3,20-dione	Medrol	InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1		chebi:50366		wikipedia	Methylprednisolone;	;beilstein	2340300;	;kegg	D00407;	;hmdb	HMDB15094;	;formula	C22H30O5;	;patent	US3053832	US2897218;	;cas	83-43-2;	;drugbank	DB00959;	;pmid	25232411;	;reaxys	2340300
chebi:130617				(4-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		474.568	CREOWEDUZDMJSE-KCHLEUMXSA-N	C29H31FN2O3	InChI=1S/C29H31FN2O3/c1-35-25-6-4-5-23(17-25)20-7-9-21(10-8-20)28-26-18-31(15-2-3-16-32(26)27(28)19-33)29(34)22-11-13-24(30)14-12-22/h4-14,17,26-28,33H,2-3,15-16,18-19H2,1H3/t26-,27-,28-/m0/s1	COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)C5=CC=C(C=C5)F				lincs	LSM-42166;	;formula	C29H31FN2O3
chebi:560555		chebi:606444	chebi:31367		cefditoren pivoxil		pivaloyloxymethyl (+)-(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	[(2,2-dimethylpropanoyl)oxy]methyl (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	620.72100	C25H28N6O7S3	[(2,2-dimethylpropanoyl)oxy]methyl 7beta-(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,4-didehydrocepham-4-carboxylic acid	AFZFFLVORLEPPO-UVYJNCLZSA-N	cefditoren pivaloyloxymethyl ester	Cefditoren pivoxil	InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1	[H][C@]12SCC(\\C=C/c3scnc3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(=O)OCOC(=O)C(C)(C)C		chebi:33308		wikipedia	Cefditoren_Pivoxil;	;cas	117467-28-4;	;kegg	D01628;	;formula	620.72100	C25H28N6O7S3;	;beilstein	4902739;	;drugbank	DB01066
chebi:59983				2-acetylfuran		InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3	C6H6O2	IEMMBWWQXVXBEU-UHFFFAOYSA-N	1-(2-Furyl)ethanone	1-(2-Furanyl)ethanone	Acetylfuran	2-Furyl methyl ketone	Furyl methyl ketone	CC(=O)c1ccco1	1-(2-Furanyl)-ethanone	Methyl 2-furyl ketone	2-Furylethanone	(2-furanyl)-1-ethanone	1-(2-furyl)ethanone	1-(2-furanyl)ethanone	110.11060		chebi:51867	chebi:76224		wikipedia	2-Acetylfuran;	;beilstein	107909;	;hmdb	HMDB33127;	;gmelin	50073;	;formula	C6H6O2;	;cas	1192-62-7;	;pmid	24491703	2917974	23357748	19090713;	;reaxys	107909
chebi:147675		chebi:43233		5-iodo-2'-deoxyuridine		Iododeoxyridine	InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1	354.09850	C9H11IN2O5	XQFRJNBWHJMXHO-RRKCRQDMSA-N	idoxuridine	5-Iododeoxyuridine	5-Iodouracil deoxyriboside	Idoxuridinum	Joddeoxiuridin	2'-Deoxy-5-iodouridine	1beta-D-2'-Deoxyribofuranosyl-5-iodouracil	Idoxuridin	Iodoxuridine	idoxuridina	IdU	2'-deoxy-5-iodouridine	1-beta-D-2'-Deoxyribofuranosyl-5-iodouracil	(+)-5-Iodo-2'-deoxyuridine	1-(2-Deoxy-beta-D-ribofuranosyl)-5-iodouracil	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O		chebi:19255		lincs	LSM-5836;	;formula	C9H11IN2O5;	;cas	54-42-2;	;drugbank	DB03778;	;pmid	3950402	18555978	17438061	17341060;	;reaxys	30397
chebi:94831				2-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)guanidine		426.554	SPMDBEGOXXCYHV-UHFFFAOYSA-N	C20H38N6O4	C1CCC2(CC1)OCC(O2)CN=C(N)N.C1CCC2(CC1)OCC(O2)CN=C(N)N	InChI=1S/2C10H19N3O2/c2*11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h2*8H,1-7H2,(H4,11,12,13)				lincs	LSM-6043;	;formula	C20H38N6O4
chebi:58530				gentamycin C1a(5+)		VEGXETMJINRLTH-BOZYPMBZSA-S	454.58200	C[NH2+][C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]1O	(1R,2S,3S,4R,6S)-4,6-diammmonio-3-[3-deoxy-4-C-methyl-3-(methylammonio)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside	InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/p+5/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1	C19H44N5O7				formula	C19H44N5O7
chebi:121766				3-[(3-methylphenyl)methylthio]-6-thiophen-2-ylpyridazine		InChI=1S/C16H14N2S2/c1-12-4-2-5-13(10-12)11-20-16-8-7-14(17-18-16)15-6-3-9-19-15/h2-10H,11H2,1H3	298.429	C16H14N2S2	CC1=CC(=CC=C1)CSC2=NN=C(C=C2)C3=CC=CS3	VAYCVFPOMDYURN-UHFFFAOYSA-N		chebi:35683		lincs	LSM-33209;	;formula	C16H14N2S2
chebi:59730				(S)-fenfluramine hydrochloride		dexfenfluramine HCl	(2S)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-aminium chloride	ZXKXJHAOUFHNAS-FVGYRXGTSA-N	C12H17ClF3N	InChI=1S/C12H16F3N.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;/h4-6,8-9,16H,3,7H2,1-2H3;1H/t9-;/m0./s1	dextrofenfluramine hydrochloride	(+)-(S)-N-ethyl-alpha-methyl-m-(trifluoromethyl)phenethylamine hydrochloride	(2S)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine hydrochloride	dexfenfluramine hydrochloride	[Cl-].CC[NH2+][C@@H](C)Cc1cccc(c1)C(F)(F)F	(+)-fenfluramine hydrochloride	267.71800		chebi:59729		cas	3239-45-0;	;drugbank	DB01191;	;kegg	D03713;	;beilstein	8165762	7114728;	;formula	C12H17ClF3N
chebi:103388				4,4,4-trifluoro-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C30H47F3N4O6	InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)36(6)17-26-20(3)16-37(21(4)18-38)28(40)24-15-23(35-27(39)12-13-30(31,32)33)10-11-25(24)43-22(5)9-7-8-14-42-26/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H,34,41)(H,35,39)/t20-,21-,22+,26-/m1/s1	WCMOVSVGEGOMDB-ZUVQJFRASA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	616.714		chebi:24995		lincs	LSM-14732;	;formula	C30H47F3N4O6
chebi:133530				tyramine sulfate		DYDUXGMDSXJQFT-UHFFFAOYSA-N	tyramine sulphate	217.244	C=1(C=CC(=CC1)CCN)OS(O)(=O)=O	C8H11NO4S	tyramine O-sulphate	4-(2-aminoethyl)phenyl hydrogen sulfate	tyramine O-sulfate	[4-(2-aminoethyl)phenyl]oxidanesulfonic acid	InChI=1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)		chebi:37919		cas	30223-92-8;	;hmdb	HMDB06409;	;pmid	22298406	3051071	2175186	4441371	10737611	8432957;	;formula	C8H11NO4S
chebi:92765				3-furanyl-[4-[2-(4-methoxyphenyl)-5-methyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone		DPBQFUHCNDIONU-UHFFFAOYSA-N	CC1=NC2=CC(=NN2C(=C1)N3CCN(CC3)C(=O)C4=COC=C4)C5=CC=C(C=C5)OC	InChI=1S/C23H23N5O3/c1-16-13-22(26-8-10-27(11-9-26)23(29)18-7-12-31-15-18)28-21(24-16)14-20(25-28)17-3-5-19(30-2)6-4-17/h3-7,12-15H,8-11H2,1-2H3	417.461	C23H23N5O3				lincs	LSM-2964;	;formula	C23H23N5O3
chebi:76682				(3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoyl-CoA		SNXAVBGPAGYISO-ALHQLESVSA-N	(R)-3-hydroxy-(14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-coenzyme A	(3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoyl-coenzyme A	1234.27200	C53H86N7O18P3S	InChI=1S/C53H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,39-42,46-48,52,61,64-65H,4,7,10,13,16,19,22-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t41-,42-,46-,47-,48+,52-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriaconta-14,17,20,23,26,29-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(R)-3-hydroxy-(14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:15456	chebi:51006	chebi:20060	chebi:61910		formula	C53H86N7O18P3S
chebi:81623				cis-4-(8-Hydroxypyren-7-yl)-2-oxobut-3-enoate		VGEQGUNFRLONKV-CLFYSBASSA-N	OC(=O)C(=O)\\C=C/c1cc2ccc3cccc4ccc(c1O)c2c34	C20H12O4	316.30690	InChI=1S/C20H12O4/c21-16(20(23)24)9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(19(14)22)18(13)17(11)12/h1-10,22H,(H,23,24)/b9-7-				kegg	C18272;	;formula	C20H12O4
chebi:116955				6-[5-chloro-3-methyl-1-(4-methylphenyl)-4-pyrazolyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid ethyl ester		C20H23ClN4O3	402.875	CCOC(=O)C1=C(N(C(=O)NC1C2=C(N(N=C2C)C3=CC=C(C=C3)C)Cl)C)C	InChI=1S/C20H23ClN4O3/c1-6-28-19(26)16-13(4)24(5)20(27)22-17(16)15-12(3)23-25(18(15)21)14-9-7-11(2)8-10-14/h7-10,17H,6H2,1-5H3,(H,22,27)	YFXVGDYPQPJOFR-UHFFFAOYSA-N				lincs	LSM-28404;	;formula	C20H23ClN4O3
chebi:100244				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=C(C=C6)OC7=CC=CC=C7	HZYAIKCNCGBDKG-QHMPLAMHSA-N	608.639	C35H32N2O8	InChI=1S/C35H32N2O8/c38-19-32-34-28(27-15-23(9-13-29(27)45-34)37-35(40)22-8-12-30-31(14-22)42-20-41-30)16-26(44-32)17-33(39)36-18-21-6-10-25(11-7-21)43-24-4-2-1-3-5-24/h1-15,26,28,32,34,38H,16-20H2,(H,36,39)(H,37,40)/t26-,28-,32+,34+/m1/s1		chebi:35618		lincs	LSM-11620;	;formula	C35H32N2O8
chebi:61947				alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-)		alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol	C96H162N2O67P2(C5H8)n	alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate	D-Glc-alpha-(1->3)-D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol		chebi:57570		pmid	15987956	19929855	15044395;	;formula	C96H162N2O67P2(C5H8)n
chebi:69493				Smardaesidin G		C19H28O5	MVMWQCAWLKAOFA-MXYBICSBSA-N	CC1(C)CC[C@@H](O)C2=C1C(=O)[C@H](O)[C@]1(O)C[C@](C)(CC[C@]21O)C=C	1beta,7beta,8alpha,9alpha-tetrahydroxy-20-norisopimara-5(10),15-dien-6-one	InChI=1S/C19H28O5/c1-5-17(4)8-9-18(23)12-11(20)6-7-16(2,3)13(12)14(21)15(22)19(18,24)10-17/h5,11,15,20,22-24H,1,6-10H2,2-4H3/t11-,15+,17+,18+,19-/m1/s1	336.42260				pmid	21999655;	;formula	C19H28O5
chebi:105792				N-butyl-4-[(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]benzamide		CCCCNC(=O)C1=CC=C(C=C1)C=C2C(=O)N(C3=CC=CC=C3O2)C	InChI=1S/C21H22N2O3/c1-3-4-13-22-20(24)16-11-9-15(10-12-16)14-19-21(25)23(2)17-7-5-6-8-18(17)26-19/h5-12,14H,3-4,13H2,1-2H3,(H,22,24)	DGNNHNNFOVKMGM-UHFFFAOYSA-N	C21H22N2O3	350.412				lincs	LSM-17154;	;formula	C21H22N2O3
chebi:52700				ortho-iodylbenzoic acid		OC(=O)c1ccccc1I(=O)=O	o-iodylbenzoic acid	C7H5IO4	FIYYMXYOBLWYQO-UHFFFAOYSA-N	2-iodylbenzoic acid	InChI=1S/C7H5IO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)	2-Iodoxybenzoic acid	280.01670		chebi:22723		cas	64297-64-9;	;beilstein	2445017;	;formula	C7H5IO4
chebi:73749				depdecin		C11H16O5	InChI=1S/C11H16O5/c1-2-6(13)10-8(15-10)3-4-9-11(16-9)7(14)5-12/h2-4,6-14H,1,5H2/b4-3+/t6-,7-,8+,9+,10+,11+/m1/s1	228.24170	(1S,3E,6S)-1,2:5,6-dianhydro-3,4-dideoxy-1-[(1R)-1,2-dihydroxyethyl]-6-[(1R)-1-hydroxyprop-2-en-1-yl]-D-threo-hex-3-enitol	WWAQOPQUSWZTHG-SHEFQFEDSA-N	OC[C@@H](O)[C@@H]1O[C@H]1\\C=C\\[C@@H]1O[C@H]1[C@H](O)C=C		chebi:32955		formula	C11H16O5;	;lipid_maps_instance	LMFA05000013
chebi:72712				cis-trihomoaconitate(3-)		(Z)-trihomoaconitate(3-)	InChI=1S/C9H12O6/c10-7(11)4-2-1-3-6(9(14)15)5-8(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b6-5-	NGULBISQWGMRGK-WAYWQWQTSA-K	cis-(homo)3aconitate	213.16420	[O-]C(=O)CCCC\\C(=C\\C([O-])=O)C([O-])=O	cis-(homo)3aconitate(3-)	(Z)-1,2,6-hex-1-enetricarboxylate(3-)	C9H9O6	(1Z)-hex-1-ene-1,2,6-tricarboxylate	cis-trihomoaconitate		chebi:27092		metacyc	CPD-319;	;formula	C9H9O6
chebi:105343				5-(4-fluorophenyl)-7-(3-methoxyphenyl)-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine		InChI=1S/C18H18FN5O/c1-25-14-4-2-3-12(9-14)16-10-15(11-5-7-13(19)8-6-11)21-18-22-17(20)23-24(16)18/h2-9,15-16H,10H2,1H3,(H3,20,21,22,23)	JITIYKVPTGBVMR-UHFFFAOYSA-N	COC1=CC=CC(=C1)C2CC(N=C3N2NC(=N3)N)C4=CC=C(C=C4)F	339.368	C18H18FN5O				lincs	LSM-16706;	;formula	C18H18FN5O
chebi:85418				7-demethylmitomycin B		335.31200	InChI=1S/C15H17N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23)13-7(17(13)2)3-18(9)15/h6-7,13,20,23H,3-4H2,1-2H3,(H2,16,22)/t6-,7-,13-,15+,17?/m0/s1	CN1[C@H]2CN3C4=C([C@H](COC(N)=O)[C@@]3(O)[C@@H]12)C(=O)C(O)=C(C)C4=O	SSPKMGDJOCSPSC-YBQQBMQWSA-N	[(1aS,8R,8aR,8bS)-6,8a-dihydroxy-1,5-dimethyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate	C15H17N3O6		chebi:73080	chebi:25357		metacyc	CPD-17522;	;pmid	17461583	23654296;	;formula	C15H17N3O6;	;reaxys	5636659
chebi:53292				(R)-donepezil		[H][C@@]1(CC2CCN(CC2)Cc2ccccc2)Cc2cc(OC)c(OC)cc2C1=O	InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1	ADEBPBSSDYVVLD-HXUWFJFHSA-N	379.49200	(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one	C24H29NO3		chebi:53289		beilstein	7081956;	;reaxys	7081956;	;formula	C24H29NO3
chebi:71752				phosphatidylethanolamine 42:5 zwitterion		C47H84NO8P	PE 42:5	phosphatidylethanolamine(42:5)	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	822.1455	PE(42:5)		chebi:64612		formula	C47H84NO8P
chebi:62969				polygalacturonic acid		polypectate	C18H26O19	546.38760				pmid	21161225	21171563	21188612	21139441;	;formula	C18H26O19
chebi:82271				Chloromethyl methyl ether		XJUZRXYOEPSWMB-UHFFFAOYSA-N	C2H5ClO	COCCl	80.51400	InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3		chebi:25698		cas	107-30-2;	;kegg	C19160;	;formula	C2H5ClO
chebi:98116				N-[2-[(2S,5R,6R)-5-(1,3-benzodioxole-5-carbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide		InChI=1S/C21H24N4O6/c26-11-19-15(25-20(27)13-1-4-17-18(9-13)30-12-29-17)3-2-14(31-19)5-6-24-21(28)16-10-22-7-8-23-16/h1,4,7-10,14-15,19,26H,2-3,5-6,11-12H2,(H,24,28)(H,25,27)/t14-,15+,19-/m0/s1	OAEJMSHQDKFBTQ-KHYOSLBOSA-N	C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)C2=NC=CN=C2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	428.439	C21H24N4O6				lincs	LSM-9495;	;formula	C21H24N4O6
chebi:81974				quinclorac		C1(=CC=C2C(=C1C(=O)O)N=CC(=C2)Cl)Cl	FFSSWMQPCJRCRV-UHFFFAOYSA-N	3,7-dichloroquinoline-8-carboxylic acid	3,7-dichloro-8-quinolinecarboxylic acid	InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)	C10H5Cl2NO2	242.058		chebi:26512	chebi:25384		wikipedia	Quinclorac;	;pesticides	quinclorac;	;kegg	C18806;	;formula	C10H5Cl2NO2;	;cas	84087-01-4;	;pmid	25244184	18674787	24276472	25958686	17879160	23474064	26483837	27103330	26381782;	;reaxys	7761858
chebi:91040				phosphatidylinositol 40:6(1-)		909.549308	PI(40:6)	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(*)=O)(=O)[O-])O	phosphatidylinositol(40:6)	PI 40:6	C49H82O13P	phosphatidylinositol 40:6		chebi:57880		formula	C49H82O13P
chebi:73936				L-enduracididine(1+)		L-enduracididine	C6H13N4O2	(2S)-2-azaniumyl-3-[(4R)-2-iminioimidazolidin-4-yl]propanoate	173.19300	InChI=1S/C6H12N4O2/c7-4(5(11)12)1-3-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/p+1/t3-,4+/m1/s1	[H][C@]1(CNC(=[NH2+])N1)C[C@H]([NH3+])C([O-])=O	VFXRPXBQCNHQRQ-DMTCNVIQSA-O	L-enduracididinium				pmid	16298295;	;formula	C6H13N4O2
chebi:88153				tripropionin		260.284	YZWRNSARCRTXDS-UHFFFAOYSA-N	glycerol tripropionate	glycerine tripropionate	glyceryl tripropionate	propane-1,2,3-triyl tripropanoate	C12H20O6	InChI=1S/C12H20O6/c1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3	1,2,3-tripropanoylglycerol	O(CC(COC(CC)=O)OC(=O)CC)C(CC)=O	1,2,3-propanetriol tripropanoate	tripropionylglycerol	glyceryl tripropanoate	2,3-di(propanoyloxy)propyl propanoate		chebi:17855	chebi:36243		cas	139-45-7;	;hmdb	HMDB32857;	;pmid	15373841	12216836	11750885;	;formula	C12H20O6;	;reaxys	1713645
chebi:90192				laccaic acid C		7-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid	InChI=1S/C25H17NO13/c26-9(23(34)35)4-6-1-2-10(27)7(3-6)13-20(31)17-16(22(33)21(13)32)18(29)8-5-11(28)14(24(36)37)15(25(38)39)12(8)19(17)30/h1-3,5,9,27-28,31-33H,4,26H2,(H,34,35)(H,36,37)(H,38,39)	C=1(C(=C2C(C3=C(C=C(O)C(C(O)=O)=C3C(=O)O)C(C2=C(O)C1O)=O)=O)O)C=4C(=CC=C(C4)CC(N)C(=O)O)O	C25H17NO13	539.402	VRXULZFQCGXCRV-UHFFFAOYSA-N		chebi:27093	chebi:37496	chebi:33704		reaxys	2687777;	;formula	C25H17NO13
chebi:108695				4,4,4-trifluoro-N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		InChI=1S/C29H38F3N3O5/c1-19-15-35(20(2)18-36)28(38)14-22-13-23(33-27(37)11-12-29(30,31)32)7-10-25(22)40-26(19)17-34(3)16-21-5-8-24(39-4)9-6-21/h5-10,13,19-20,26,36H,11-12,14-18H2,1-4H3,(H,33,37)/t19-,20-,26+/m1/s1	IUJLOVQYFFXLDN-KYTVRQNUSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3=CC=C(C=C3)OC)[C@H](C)CO	565.625	C29H38F3N3O5				lincs	LSM-20094;	;formula	C29H38F3N3O5
chebi:82343				4,4'-Methylene bis(2-methylaniline)		226.31680	C15H18N2	WECDUOXQLAIPQW-UHFFFAOYSA-N	Cc1cc(Cc2ccc(N)c(C)c2)ccc1N	InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3				cas	838-88-0;	;kegg	C19260;	;formula	C15H18N2
chebi:37037				pyrimidine 2'-deoxyribonucleoside 5'-diphosphate		pyrimidine 2'-deoxyribonucleoside 5'-diphosphates		chebi:16350	chebi:26433		formula	
chebi:83022				glucosyltestosterone		C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O[C@H]1O[C@H](CO)[C@@H](O)C(O)C1O	InChI=1S/C25H38O7/c1-24-9-7-14(27)11-13(24)3-4-15-16-5-6-19(25(16,2)10-8-17(15)24)32-23-22(30)21(29)20(28)18(12-26)31-23/h11,15-23,26,28-30H,3-10,12H2,1-2H3/t15-,16-,17-,18+,19-,20+,21?,22?,23+,24-,25-/m0/s1	WJHHVCCYLJBCAD-NNCWXHGPSA-N	C25H38O7	(17beta)-3-oxoandrost-4-en-17-yl alpha-D-glucopyranoside	450.56500		chebi:22390	chebi:47909		formula	C25H38O7
chebi:122901				N-[(1R,3R,4aS,9aR)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		LGHYMYOTKHNHQJ-GUBFDYSESA-N	437.489	C24H27N3O5	InChI=1S/C24H27N3O5/c28-13-21-23-19(9-17(31-21)10-22(29)26-11-14-3-4-14)18-8-16(5-6-20(18)32-23)27-24(30)15-2-1-7-25-12-15/h1-2,5-8,12,14,17,19,21,23,28H,3-4,9-11,13H2,(H,26,29)(H,27,30)/t17-,19+,21-,23-/m1/s1	C1CC1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5				lincs	LSM-34344;	;formula	C24H27N3O5
chebi:84711				staphyloferrin A		N(2),N(5)-di-(1-oxo-3-hydroxy-3,4-dicarboxybutyl)-D-ornithine	InChI=1S/C17H24N2O14/c20-9(4-16(32,14(28)29)6-11(22)23)18-3-1-2-8(13(26)27)19-10(21)5-17(33,15(30)31)7-12(24)25/h8,32-33H,1-7H2,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)/t8-,16?,17?/m1/s1	C17H24N2O14	VJSIXUQLTJCRCS-PJPOUAMNSA-N	480.37750	OC(=O)CC(O)(CC(=O)NCCC[C@@H](NC(=O)CC(O)(CC(O)=O)C(O)=O)C(O)=O)C(O)=O	2-[2-({(1R)-1-carboxy-4-[(3,4-dicarboxy-3-hydroxybutanoyl)amino]butyl}amino)-2-oxoethyl]-2-hydroxysuccinic acid		chebi:26878	chebi:50665	chebi:35743		cas	127902-98-1;	;reaxys	26649296;	;pmid	25050909	24500249	23575952	2379505	2139423;	;formula	C17H24N2O14;	;metacyc	CPD-12589
chebi:113707				N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		OBYISRQTVLJVSP-FYQCMVGJSA-N	C30H41N5O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	551.678	InChI=1S/C30H41N5O5/c1-20-17-35(21(2)19-36)28(37)16-23-15-25(32-29(38)22-11-13-31-14-12-22)9-10-26(23)40-27(20)18-34(3)30(39)33-24-7-5-4-6-8-24/h9-15,20-21,24,27,36H,4-8,16-19H2,1-3H3,(H,32,38)(H,33,39)/t20-,21+,27+/m0/s1		chebi:25529		lincs	LSM-25139;	;formula	C30H41N5O5
chebi:114350				2-(4-phenylphenoxy)propanoic acid		C15H14O3	242.270	CC(C(=O)O)OC1=CC=C(C=C1)C2=CC=CC=C2	FUPGQEMJIGUBGO-UHFFFAOYSA-N	InChI=1S/C15H14O3/c1-11(15(16)17)18-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,1H3,(H,16,17)				lincs	LSM-25810;	;formula	C15H14O3
chebi:118708				1-(4-chlorophenyl)-3-[2-[(2R,5R,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]urea		C1C[C@H]([C@@H](O[C@H]1CCNC(=O)NC2=CC=C(C=C2)Cl)CO)NS(=O)(=O)C3=CC=C(C=C3)F	InChI=1S/C21H25ClFN3O5S/c22-14-1-5-16(6-2-14)25-21(28)24-12-11-17-7-10-19(20(13-27)31-17)26-32(29,30)18-8-3-15(23)4-9-18/h1-6,8-9,17,19-20,26-27H,7,10-13H2,(H2,24,25,28)/t17-,19-,20+/m1/s1	SOXWEHYVEMBZTM-RLLQIKCJSA-N	485.959	C21H25ClFN3O5S				lincs	LSM-30157;	;formula	C21H25ClFN3O5S
chebi:94390				2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide		C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]	WIIZWVCIJKGZOK-UHFFFAOYSA-N	InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)	C11H12Cl2N2O5	323.130				lincs	LSM-5069;	;formula	C11H12Cl2N2O5
chebi:17299		chebi:12026	chebi:20444		4-methylene-L-glutamate(2-)		C6H7NO4	(2S)-2-amino-4-methylidenepentanedioate	InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/p-2/t4-/m0/s1	157.12412	N[C@@H](CC(=C)C([O-])=O)C([O-])=O	(2S)-2-amino-4-methylenepentanedioate	RCCMXKJGURLWPB-BYPYZUCNSA-L		chebi:33558		formula	C6H7NO4
chebi:3579				Chaparrolide		InChI=1S/C20H30O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h8-13,15,17-18,21,23,25H,5-7H2,1-4H3/t8-,9-,10+,11+,12+,13-,15+,17+,18-,19-,20+/m1/s1	C[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)C[C@H]3[C@@H](C)[C@H](O)C(=O)[C@H]2[C@@]13C	KBORUIMKALHADL-DXKQOFSOSA-N	366.449	Chaparrolide	C20H30O6				cas	33512-38-8;	;kegg	C08758;	;knapsack	C00003708;	;formula	C20H30O6
chebi:51398				1,4-dinitrobenzene		InChI=1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H	FYFDQJRXFWGIBS-UHFFFAOYSA-N	p-Dinitrobenzene	C6H4N2O4	1,4-dinitrobenzene	168.10700	[O-][N+](=O)c1ccc(cc1)[N+]([O-])=O		chebi:51396		beilstein	1105828;	;cas	100-25-4;	;reaxys	1105828;	;formula	C6H4N2O4;	;pmid	749274	24752547
chebi:90016				2,7,7-Trimethyl-bicyclo[2.2.1]hept-2-ene		CC1=CC2CCC1C2(C)C	136.234	2,7,7-trimethylbicyclo[2.2.1]hept-2-ene	C10H16	QWEFTWKQGYFNTF-UHFFFAOYSA-N	InChI=1S/C10H16/c1-7-6-8-4-5-9(7)10(8,2)3/h6,8-9H,4-5H2,1-3H3				hmdb	HMDB61791;	;pmid	24421258;	;formula	C10H16
chebi:81436				Istamycin Y0		InChI=1S/C14H30N4O4/c1-18-11-10(20-2)5-9(17)13(12(11)19)22-14-8(16)4-3-7(6-15)21-14/h7-14,18-19H,3-6,15-17H2,1-2H3/t7-,8+,9-,10+,11-,12+,13+,14+/m0/s1	318.41240	LVWCJJGPEHPHJN-MNMRKGMHSA-N	C14H30N4O4	CN[C@H]1[C@@H](C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@@H]1O)OC				cas	73491-61-9;	;kegg	C17985;	;formula	C14H30N4O4
chebi:110655				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[[4-(2-pyridinyl)phenyl]methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C33H42N4O4	JEZVAYALKLQWEA-OVMXQCPESA-N	558.712	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C)OC)C	InChI=1S/C33H42N4O4/c1-6-9-32(38)35-27-15-16-28-30(18-27)41-22-24(3)37(19-23(2)31(40-5)21-36(4)33(28)39)20-25-11-13-26(14-12-25)29-10-7-8-17-34-29/h7-8,10-18,23-24,31H,6,9,19-22H2,1-5H3,(H,35,38)/t23-,24-,31-/m1/s1		chebi:24995		lincs	LSM-22100;	;formula	C33H42N4O4
chebi:73074				O-stearoylcarnitine		427.66090	Acylcarnitine C18:0	InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3	CCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	3-(octadecanoyloxy)-4-(trimethylazaniumyl)butanoate	3-(octadecanoyloxy)-4-(trimethylammonio)butanoate	stearoylcarnitine	O-octadecanoylcarnitine	C25H49NO4	FNPHNLNTJNMAEE-UHFFFAOYSA-N	octadecanoylcarnitine		chebi:17387		hmdb	HMDB00848;	;reaxys	8731846;	;formula	C25H49NO4;	;pmid	17761175	23315938	17029002
chebi:77180				3-iodo-5-nitrophenol		InChI=1S/C6H4INO3/c7-4-1-5(8(10)11)3-6(9)2-4/h1-3,9H	ZAOJGYJTULUXTD-UHFFFAOYSA-N	3-iodo-5-nitro-phenol	Oc1cc(I)cc(c1)[N+]([O-])=O	C6H4INO3	265.00530		chebi:88313		reaxys	3245637;	;formula	C6H4INO3;	;pmid	16792697
chebi:93602				1-[2-(2,6-dichlorophenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one		C17H20Cl2N4OS	InChI=1S/C17H20Cl2N4OS/c1-2-7-22-9-12-15(20-10-22)23(17(25)21-16(12)24)8-6-11-13(18)4-3-5-14(11)19/h3-5,20H,2,6-10H2,1H3,(H,21,24,25)	399.340	CCCN1CC2=C(NC1)N(C(=S)NC2=O)CCC3=C(C=CC=C3Cl)Cl	SWVFZASLRYOWDF-UHFFFAOYSA-N		chebi:23697		lincs	LSM-4058;	;formula	C17H20Cl2N4OS
chebi:69113				withalongolide I		C34H50O11	634.75420	3-O-beta-D-glucopyranosyl-19,27-dihydroxy-1-oxo-witha-5,24-dienolide	PRNFAKRMKREHJM-XYLPFXPVSA-N	(3beta,22R)-19,27-dihydroxy-1,26-dioxo-22,26-epoxyergosta-5,24-dien-3-yl beta-D-glucopyranoside	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC(=O)[C@]4(CO)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC(C)=C(CO)C(=O)O1	InChI=1S/C34H50O11/c1-16-10-25(44-31(42)21(16)13-35)17(2)22-6-7-23-20-5-4-18-11-19(43-32-30(41)29(40)28(39)26(14-36)45-32)12-27(38)34(18,15-37)24(20)8-9-33(22,23)3/h4,17,19-20,22-26,28-30,32,35-37,39-41H,5-15H2,1-3H3/t17-,19+,20-,22+,23-,24-,25+,26+,28+,29-,30+,32+,33+,34-/m0/s1		chebi:18946	chebi:22798		reaxys	22217723;	;formula	C34H50O11;	;pmid	22098611
chebi:77152				ginsenoside Rb2		1079.26850	NSC 308878	InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1	ginsenoside Rb2	C53H90O22	(3beta,12beta)-20-{[6-O-(alpha-L-arabinopyranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C	Ginsenoside C	NODILNFGTFIURN-GZPRDHCNSA-N		chebi:22798		hmdb	HMDB34996;	;formula	C53H90O22;	;cas	11021-13-9;	;patent	WO2006001654;	;reaxys	4901741;	;pmid	22717707	24369998	8798715	23271644	21811908	22534302	23717160	23670791	21811928	22031031;	;metacyc	CPD-15451
chebi:101429				2-[(2S,4aR,12aS)-8-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-chlorophenyl)methyl]acetamide		C29H32ClN5O6	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@@H](CC[C@H](O4)CC(=O)NCC5=CC=C(C=C5)Cl)N(C3=O)C	VDMGESCZGFUZFC-QQKQFIJSSA-N	InChI=1S/C29H32ClN5O6/c1-16-27(17(2)41-34-16)33-29(38)32-20-8-11-24-22(12-20)28(37)35(3)23-10-9-21(40-25(23)15-39-24)13-26(36)31-14-18-4-6-19(30)7-5-18/h4-8,11-12,21,23,25H,9-10,13-15H2,1-3H3,(H,31,36)(H2,32,33,38)/t21-,23+,25+/m0/s1	582.048				lincs	LSM-12792;	;formula	C29H32ClN5O6
chebi:77980				aclacinomycin A zwitterion		C42H53NO15	aclacinomycin A	InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1	(1R,2R,4S)-2-ethyl-2,7-dihydroxy-1-(methoxycarbonyl)-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6S)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-alpha-L-lyxo-hexopyranosyl}-3-(dimethylammonio)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracen-5-olate	811.86790	USZYSDMBJDPRIF-SVEJIMAYSA-N	CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC				formula	C42H53NO15
chebi:77471				1-heptadecylglycerone 3-phosphate(2-)		406.49490	3-(heptadecyloxy)-2-oxopropyl phosphate	1-O-heptadecyl-DHAP(2-)	C20H39O6P	CCCCCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O	RSIYSAVOBAUEIJ-UHFFFAOYSA-L	InChI=1S/C20H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-18-20(21)19-26-27(22,23)24/h2-19H2,1H3,(H2,22,23,24)/p-2	1-O-heptadecylglycerone 3-phosphate		chebi:73315		formula	C20H39O6P
chebi:81600				cis-4,5-Dihydroxy-4,5-dihydropyrene		C16H12O2	236.26530	cis-4,5-Dihydro-4,5-pyrenediol	NIUGQCSXPHANNG-IYBDPMFKSA-N	O[C@H]1[C@@H](O)c2cccc3ccc4cccc1c4c23	InChI=1S/C16H12O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8,15-18H/t15-,16+				kegg	C18249;	;formula	C16H12O2
chebi:100867				3-(4-chlorophenyl)-1-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea		REZGKQRSIIUNQT-IXFSTUDKSA-N	InChI=1S/C24H33Cl2N3O3/c1-17(13-29(18(2)16-30)14-19-7-5-6-8-22(19)26)23(32-4)15-28(3)24(31)27-21-11-9-20(25)10-12-21/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,27,31)/t17-,18+,23-/m0/s1	C[C@@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@H](CN(C)C(=O)NC2=CC=C(C=C2)Cl)OC	C24H33Cl2N3O3	482.444				lincs	LSM-12241;	;formula	C24H33Cl2N3O3
chebi:129100				N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	InChI=1S/C37H47Cl2N5O5/c1-24-20-44(25(2)23-45)37(48)19-27-18-28(41-35(46)11-5-4-6-12-36(47)42-32-10-8-7-9-31(32)40)14-16-33(27)49-34(24)22-43(3)21-26-13-15-29(38)30(39)17-26/h7-10,13-18,24-25,34,45H,4-6,11-12,19-23,40H2,1-3H3,(H,41,46)(H,42,47)/t24-,25+,34+/m0/s1	C37H47Cl2N5O5	BTOKSVPFEBLMIX-VIPXIGFPSA-N	712.707				lincs	LSM-40651;	;formula	C37H47Cl2N5O5
chebi:30148				hydridolithate(1-)		ZQPORAMEHYRKLM-UHFFFAOYSA-N	[Li][H-]	[LiH](-)	HLi	InChI=1S/Li.H/q-1;	hydridolithate(1-)	7.94894	LiH(-)	Lithium hydride anion				formula	HLi
chebi:3121				bis(glycerophospho)glycerol		InChI=1S/C9H22O13P2/c10-1-7(12)3-19-23(15,16)21-5-9(14)6-22-24(17,18)20-4-8(13)2-11/h7-14H,1-6H2,(H,15,16)(H,17,18)	C9H22O13P2	bis(2,3-dihydroxypropyl) 2-hydroxypropane-1,3-diyl bis[hydrogen (phosphate)]	400.21070	RCBRFGAYXGRKBS-UHFFFAOYSA-N	OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)CO				beilstein	1917002;	;reaxys	1917002;	;formula	C9H22O13P2
chebi:84532				1-(1Z-hexadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine		Phosphatidylethanolamine(16:0/18:2w6)	Phosphatidylethanolamine(16:0/18:2)	PE(P-16:0/18:2)	C39H74NO7P	1-(1Z-hexadecenyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine	LJVXDBWIBQQKFU-CCJYEBHUSA-N	CCCCCCCCCCCCCC\\C=C/OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	GPEtn(16:0/18:2n6)	699.98110	PE(16:0/18:2n6)	PE(P-16:0/18:2(9Z,12Z))	Phosphatidylethanolamine(16:0/18:2n6)	InChI=1S/C39H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,31,34,38H,3-10,12,14-16,18,20-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b13-11-,19-17-,34-31-/t38-/m1/s1	GPEtn(16:0/18:2)	(15Z,19R)-25-amino-22-hydroxy-22-oxido-17,21,23-trioxa-22lambda(5)-phosphapentacos-15-en-19-yl (9Z,12Z)-octadeca-9,12-dienoate	GPEtn(16:0/18:2w6)		chebi:17476		hmdb	HMDB11343;	;formula	C39H74NO7P;	;lipid_maps_instance	LMGP02030094
chebi:111701				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		NQJCYDIBEOZMBZ-CKJXQJPGSA-N	InChI=1S/C23H35N3O4/c1-15-13-26(16(2)14-27)23(29)19-11-18(9-10-20(19)30-21(15)12-24-3)25-22(28)17-7-5-4-6-8-17/h9-11,15-17,21,24,27H,4-8,12-14H2,1-3H3,(H,25,28)/t15-,16-,21+/m0/s1	C23H35N3O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CNC)[C@@H](C)CO	417.543				lincs	LSM-23115;	;formula	C23H35N3O4
chebi:62976				cellopentaose		C30H52O26	InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26?,27+,28+,29+,30+/m1/s1	FTNIPWXXIGNQQF-XHCCAYEESA-N	828.71830	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)OC(O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-D-Glcp	beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-D-glucopyranose				metacyc	CPD-13237;	;kegg	G00546;	;pmid	21454578	20921370;	;formula	C30H52O26;	;reaxys	1418065
chebi:104583				1-cyclohexyl-3-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C30H50N4O5	546.743	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C	InChI=1S/C30H50N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h14-15,17,21-24,28,35H,6-13,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22+,23+,28+/m0/s1	VUABGABXFJSUSX-TUEWKVEFSA-N		chebi:24995		lincs	LSM-15947;	;formula	C30H50N4O5
chebi:76279				2''-O-acetyl-ADP-D-ribose		OAADPr	O-acetyl-ADP-ribose	BFNOPXRXIQJDHO-YDKGJHSESA-N	2'-OAADPr	2'-O-acetyl adenosine-5-diphosphoribose	CC(=O)O[C@H]1C(O)O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H]1O	InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1	C17H25N5O15P2	2'-O-acetyl-ADP-ribose	adenosine 5'-[3-(2-O-acetyl-D-ribofuranos-5-O-yl) dihydrogen diphosphate]	601.35240				reaxys	11290990;	;pmid	11747420	17878966;	;formula	C17H25N5O15P2;	;metacyc	CPD-14762
chebi:76391				(2E,13Z)-docosadienoyl-CoA(4-)		C43H70N7O17P3S	UYOUIGJQABBRNN-IGGPOGQHSA-J	CCCCCCCC\\C=C/CCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(2E,13Z)-docosadienoyl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,13Z)-docosa-2,13-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C43H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,22-23,30-32,36-38,42,53-54H,4-10,13-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b12-11-,23-22+/t32-,36-,37-,38+,42-/m1/s1	2-trans,13-cis-docosadienoyl-CoA(4-)	(2E,13Z)-docosadienoyl-coenzyme A(4-)	1082.03900		chebi:58856		formula	C43H70N7O17P3S
chebi:81236				Schizonepetoside E		InChI=1S/C16H28O8/c1-8-3-4-9(10(18)5-8)16(2,22)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h8-9,11-15,17,19-22H,3-7H2,1-2H3	CC1CCC(C(=O)C1)C(C)(O)COC1OC(CO)C(O)C(O)C1O	IRZZAYRPVZPEKL-UHFFFAOYSA-N	348.38870	C16H28O8				kegg	C17638;	;formula	C16H28O8
chebi:104221				2-(4-methylphenoxy)-1-[4-(4-phenylcyclohexyl)-1-piperazinyl]ethanone		NXGTTWZHODGUFY-UHFFFAOYSA-N	InChI=1S/C25H32N2O2/c1-20-7-13-24(14-8-20)29-19-25(28)27-17-15-26(16-18-27)23-11-9-22(10-12-23)21-5-3-2-4-6-21/h2-8,13-14,22-23H,9-12,15-19H2,1H3	C25H32N2O2	392.535	CC1=CC=C(C=C1)OCC(=O)N2CCN(CC2)C3CCC(CC3)C4=CC=CC=C4		chebi:35618		lincs	LSM-15585;	;formula	C25H32N2O2
chebi:28568		chebi:8235	chebi:26143		piperazine		GLUUGHFHXGJENI-UHFFFAOYSA-N	Diethylenediamine	piperazine	C4H10N2	Vermizine (TN)	86.13568	InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2	C1CNCCN1	Piperazine				wikipedia	Piperazine;	;beilstein	102555;	;kegg	D00807	C13811	D02145	C07973;	;hmdb	HMDB14730;	;gmelin	25695;	;formula	C4H10N2;	;cas	110-85-0;	;drugbank	DB00592;	;pmid	24201896;	;metacyc	PIPERAZINE;	;reaxys	102555
chebi:89025				TG(18:0/14:0/18:1(11Z))[iso6]		TG(18:0/14:0/18:1)	TG(18:0/14:0/18:1n7)	Tracylglycerol(18:0/14:0/18:1n7)	TG(50:1)	Triacylglycerol	TAG(18:0/14:0/18:1n7)	TAG(18:0/14:0/18:1w7)	C53H100O6	833.360	1-Stearoyl-2-myristoyl-3-vaccenoyl-glycerol	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCCCC/C=C\\CCCCCC)=O	(2R)-3-(octadecanoyloxy)-2-(tetradecanoyloxy)propyl (11Z)-octadec-11-enoate	TAG(18:0/14:0/18:1)	TG(18:0/14:0/18:1w7)	Tracylglycerol(18:0/14:0/18:1)	Tracylglycerol(18:0/14:0/18:1w7)	Tracylglycerol(50:1)	TAG(50:1)	InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h19,22,50H,4-18,20-21,23-49H2,1-3H3/b22-19-/t50-/m0/s1	MITUBFKADCJAMS-ZMSSUMMHSA-N	Triglyceride		chebi:17855		hmdb	HMDB10428;	;pmid	20671299;	;formula	C53H100O6
chebi:127574				LSM-39131		InChI=1S/C21H28N2O4S/c1-3-4-15-7-9-17(10-8-15)20-18(12-24)23(19(25)11-16-5-6-16)21(20)13-22(14-21)28(2,26)27/h3-4,7-10,16,18,20,24H,5-6,11-14H2,1-2H3/t18-,20+/m1/s1	404.525	C21H28N2O4S	CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)S(=O)(=O)C)C(=O)CC4CC4)CO	YXGWNASAQRCDCX-QUCCMNQESA-N				lincs	LSM-39131;	;formula	C21H28N2O4S
chebi:38437				tetrachloromuconic acid		OC(=O)C(Cl)=C(Cl)C(Cl)=C(Cl)C(O)=O	InChI=1S/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)	C6H2Cl4O4	OPEJMVTXTHBTBS-UHFFFAOYSA-N	2,3,4,5-tetrachloro-2,4-hexadienedioic acid	2,3,4,5-tetrachlorohexa-2,4-dienedioic acid	279.88848		chebi:38408		beilstein	1798114;	;formula	C6H2Cl4O4
chebi:23303				cis-5-carboxylatomethyl-2-oxohex-3-ene-1,6-dioate		cis-5-carboxymethyl-2-oxohex-3-ene-1,6-dioate		chebi:27092		um-bbd_compid	c0307
chebi:115740				4-tert-butyl-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)benzamide		337.373	IGNFTROUOFNFEO-UHFFFAOYSA-N	C19H19N3O3	InChI=1S/C19H19N3O3/c1-19(2,3)12-9-7-11(8-10-12)16(23)20-14-6-4-5-13-15(14)18(25)22-21-17(13)24/h4-10H,1-3H3,(H,20,23)(H,21,24)(H,22,25)	CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)NNC3=O				lincs	LSM-27197;	;formula	C19H19N3O3
chebi:97341				2-[(3S,6aR,8S,10aR)-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-methylacetamide		417.327	C19H26Cl2N2O4	InChI=1S/C19H26Cl2N2O4/c1-22-19(25)7-14-3-5-17-18(27-14)11-26-10-13(24)9-23(17)8-12-2-4-15(20)16(21)6-12/h2,4,6,13-14,17-18,24H,3,5,7-11H2,1H3,(H,22,25)/t13-,14-,17+,18-/m0/s1	CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2CC3=CC(=C(C=C3)Cl)Cl)O	ZCDZHCWZNJFIKB-ZZCKCESHSA-N		chebi:23697		lincs	LSM-8720;	;formula	C19H26Cl2N2O4
chebi:122143				5-ethyl-N3-[[4-(4-methyl-1-piperidinyl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine		372.426	InChI=1S/C17H24N8O2/c1-3-16-20-22-17(24(16)18)21-19-11-13-4-5-14(15(10-13)25(26)27)23-8-6-12(2)7-9-23/h4-5,10-12H,3,6-9,18H2,1-2H3,(H,21,22)	RRIABCVKWRTOMY-UHFFFAOYSA-N	C17H24N8O2	CCC1=NN=C(N1N)NN=CC2=CC(=C(C=C2)N3CCC(CC3)C)[N+](=O)[O-]				lincs	LSM-33586;	;formula	C17H24N8O2
chebi:68343				beta-(3,4-dihydroxyphenyl)ethyl-3-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1->2)]-beta-D-glucopyranoside		YWKLZOGFDAIZCI-FQMHKDNFSA-N	C28H34O15	610.56060	InChI=1S/C28H34O15/c29-11-20-22(36)23(42-21(35)6-3-14-1-4-16(31)18(33)9-14)24(43-27-25(37)28(38,12-30)13-40-27)26(41-20)39-8-7-15-2-5-17(32)19(34)10-15/h1-6,9-10,20,22-27,29-34,36-38H,7-8,11-13H2/b6-3+/t20-,22-,23+,24-,25+,26-,27+,28-/m1/s1	[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)\\C=C\\c1ccc(O)c(O)c1		chebi:24689		pmid	21261296;	;formula	C28H34O15
chebi:38718				mecarbam		InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3	ethyl {[(diethoxyphosphorothioyl)sulfanyl]acetyl}methylcarbamate	KLGMSAOQDHLCOS-UHFFFAOYSA-N	329.37300	C10H20NO5PS2	CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC	O,O-Diethyl S-(N-ethoxycarbonyl-N-methylcarbamoylmethyl) phosphorodithioate		chebi:23003		cas	2595-54-2;	;beilstein	1888011;	;kegg	C18661;	;reaxys	1888011;	;formula	C10H20NO5PS2
chebi:120635				(2-bromophenyl)thiourea		InChI=1S/C7H7BrN2S/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)	C1=CC=C(C(=C1)NC(=S)N)Br	231.114	QIGMVYSPXPXCPN-UHFFFAOYSA-N	C7H7BrN2S				lincs	LSM-32077;	;formula	C7H7BrN2S
chebi:122778				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C24H39N3O4	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CCC)C)OC)C	InChI=1S/C24H39N3O4/c1-7-9-23(28)25-19-10-11-20-21(13-19)31-16-18(4)27(12-8-2)14-17(3)22(30-6)15-26(5)24(20)29/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,25,28)/t17-,18-,22+/m1/s1	433.585	CBWRNOSECAFSLQ-HMFYCAOWSA-N		chebi:24995		lincs	LSM-34221;	;formula	C24H39N3O4
chebi:46020		chebi:46018	chebi:35264		tetramethylammonium		tetramethylazanium	C4H12N	InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1	74.14482	[NMe4](+)	(CH3)4N(+)	C[N+](C)(C)C	trimethylaminomethane	tetramethylammonium	QEMXHQIAXOOASZ-UHFFFAOYSA-N	N,N,N-trimethylmethanaminium	TETRAMETHYLAMMONIUM ION		chebi:35267		wikipedia	Tetramethylammonium;	;beilstein	1733140;	;pdbechem	TMA;	;gmelin	1858;	;formula	74.14482	C4H12N;	;cas	51-92-3;	;drugbank	DB03095;	;reaxys	1733140;	;pmid	10788331	10421447
chebi:123795				1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		582.775	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	C33H50N4O5	InChI=1S/C33H50N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h7-9,13-16,18,23-26,31,38H,10-12,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25-,26+,31-/m1/s1	SIHQACFNVCTPOW-ZGQJUUMOSA-N		chebi:24995		lincs	LSM-35237;	;formula	C33H50N4O5
chebi:16926		chebi:19369	chebi:928	chebi:11447		2,5-diaminohexanoic acid		C6H14N2O2	2,5-Diaminohexanoate	2,5-diaminohexanoic acid	CC(N)CCC(N)C(O)=O	InChI=1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)	CEVCRLBFUJAKOG-UHFFFAOYSA-N	146.18764		chebi:83925		kegg	C05161;	;formula	C6H14N2O2
chebi:6771				Mersalyl acid		C13H17HgNO6	COC(CNC(=O)c1ccccc1OCC(O)=O)C[Hg]O	483.877	InChI=1S/C13H16NO5.Hg.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);;1H2/q;+1;/p-1	HQRSUIDICNOLPX-UHFFFAOYSA-M	Mersalyl acid		chebi:25384		cas	486-67-9;	;kegg	C11336;	;formula	C13H17HgNO6
chebi:89049				DG(20:3(5Z,8Z,11Z)/18:0/0:0)		(2S)-3-hydroxy-2-(octadecanoyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate	Diacylglycerol	Diglyceride	O(C[C@](CO)(OC(CCCCCCCCCCCCCCCCC)=O)[H])C(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O	Diacylglycerol(20:3n9/18:0)	DAG(20:3w9/18:0)	Diacylglycerol(20:3/18:0)	C41H74O5	647.025	1-Meadoyl-2-stearoyl-sn-glycerol	DG(20:3n9/18:0)	DAG(20:3n9/18:0)	XETDMMRJZHSQDJ-AXJZTWIWSA-N	Diacylglycerol(20:3w9/18:0)	Diacylglycerol(38:3)	DG(20:3w9/18:0)	InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h17,19,22-23,27,29,39,42H,3-16,18,20-21,24-26,28,30-38H2,1-2H3/b19-17-,23-22-,29-27-/t39-/m0/s1	DAG(38:3)	DAG(20:3/18:0)	DG(20:3/18:0)	DG(38:3)		chebi:18035		hmdb	HMDB07448;	;pmid	20671299;	;formula	C41H74O5
chebi:119223				LSM-30672		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	C32H37N3O5S	575.721	InChI=1S/C32H37N3O5S/c1-22-18-35(23(2)20-36)32(37)31-30(27-16-10-11-17-28(27)34(31)4)26-15-9-8-12-24(26)21-40-29(22)19-33(3)41(38,39)25-13-6-5-7-14-25/h5-17,22-23,29,36H,18-21H2,1-4H3/t22-,23+,29-/m1/s1	NMPUNVMUZNPCOO-RLPNJSHFSA-N		chebi:46867		lincs	LSM-30672;	;formula	C32H37N3O5S
chebi:81645				Nonaketamide tricyclic intermediate		384.38300	NC(=O)CC(=O)c1c(CC(=O)S[*])cc2cc3cccc(O)c3c(O)c2c1O	C19H14NO6S				kegg	C18294;	;formula	C19H14NO6S
chebi:32540				desosamine		D-xylo-Hexose, 3,4,6-trideoxy-3-(dimethylamino)-	175.22550	InChI=1S/C8H17NO3/c1-6(11)4-7(9(2)3)8(12)5-10/h5-8,11-12H,4H2,1-3H3/t6-,7+,8+/m1/s1	VTJCSBJRQLZNHE-CSMHCCOUSA-N	3,4,6-trideoxy-3-dimethylamino-D-xylo-hexose	C8H17NO3	[H]C([H])([C@@]([H])(C)O)[C@]([H])(N(C)C)[C@@]([H])(O)C=O				beilstein	2412240;	;cas	5779-39-5;	;formula	C8H17NO3
chebi:35779				dicarboxylic acid diamide		dicarboxylic acid diamides	dicarboxylic acid diamide		chebi:23690		
chebi:115339				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		JAZMVIWKDLKWHZ-UMEGOILYSA-N	InChI=1S/C27H38N4O4/c1-6-7-26(32)29-22-8-9-23-24(14-22)35-18-20(3)31(16-21-10-12-28-13-11-21)15-19(2)25(34-5)17-30(4)27(23)33/h8-14,19-20,25H,6-7,15-18H2,1-5H3,(H,29,32)/t19-,20-,25-/m1/s1	C27H38N4O4	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=NC=C3)C)OC)C	482.616		chebi:24995		lincs	LSM-26796;	;formula	C27H38N4O4
chebi:48698				7alpha,24-dihydroxy-5beta-cholestan-3-one		FGKQZAUZOBFLBY-YUOMIZQASA-N	5beta-cholestan-7alpha,24-diol-3-one	418.65234	C27H46O3	InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1	7alpha,24alpha-dihydroxy-5beta-cholestan-3-one	[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2		chebi:47788		formula	C27H46O3
chebi:28805		chebi:18623	chebi:10455		cis-1,2-dichloroethene		cis-1,2-Dichloroethene	Cl\\C=C/Cl	(Z)-1,2-dichloroethene	(Z)-1,2-dichloroethylene	InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-	96.94268	cis-dichloroethylene	cis-1,2-dichloroethylene	cis-Acetylene dichloride	C2H2Cl2	KFUSEUYYWQURPO-UPHRSURJSA-N		chebi:18882		um-bbd_compid	c0357;	;kegg	C06792;	;formula	C2H2Cl2;	;gmelin	122694;	;cas	156-59-2;	;beilstein	1071208
chebi:126984				LSM-38547		InChI=1S/C23H31N3O5/c1-25-13-11-17-9-10-19(29-3)20(31-17)15-30-22-16(14-24)6-4-7-18(22)23(28)26(2)12-5-8-21(25)27/h4,6-7,17,19-20H,5,8-13,15H2,1-3H3/t17-,19+,20-/m1/s1	KLTTUROVXNDFDZ-YZGWKJHDSA-N	C23H31N3O5	429.510	CN1CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC		chebi:24995		lincs	LSM-38547;	;formula	C23H31N3O5
chebi:66176				Saxicolaline A		NBEDEMOWLPCAIZ-LBPRGKRZSA-O	[H][C@@]12Cc3ccc(OC)c(O)c3-c3c(OC)c(O)cc(C(=O)C[N+]1(C)C)c23	C20H22NO5	356.39240	InChI=1S/C20H21NO5/c1-21(2)9-14(23)11-8-13(22)20(26-4)18-16-10(7-12(21)17(11)18)5-6-15(25-3)19(16)24/h5-6,8,12H,7,9H2,1-4H3,(H-,22,24)/p+1/t12-/m0/s1				pmid	17611928;	;formula	C20H22NO5
chebi:92162				4-(6-methoxy-2-naphthalenyl)-N,N-diphenyl-1-triazolecarboxamide		COC1=CC2=C(C=C1)C=C(C=C2)C3=CN(N=N3)C(=O)N(C4=CC=CC=C4)C5=CC=CC=C5	SZYVRHJMVOAKKD-UHFFFAOYSA-N	C26H20N4O2	InChI=1S/C26H20N4O2/c1-32-24-15-14-19-16-21(13-12-20(19)17-24)25-18-29(28-27-25)26(31)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-18H,1H3	420.464				lincs	LSM-2187;	;formula	C26H20N4O2
chebi:57719				D-tryptophan zwitterion		C11H12N2O2	(2R)-2-ammonio-3-(1H-indol-3-yl)propanoate	[NH3+][C@H](Cc1c[nH]c2ccccc12)C([O-])=O	D-tryptophan	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1	tryptophan	204.22520	QIVBCDIJIAJPQS-SECBINFHSA-N	(2R)-2-azaniumyl-3-(1H-indol-3-yl)propanoate		chebi:64554		metacyc	D-TRYPTOPHAN;	;formula	C11H12N2O2
chebi:82090				Carbanolate		FNAAOMSRAVKQGQ-UHFFFAOYSA-N	C10H12ClNO2	CNC(=O)Oc1ccc(C)c(C)c1Cl	213.66100	InChI=1S/C10H12ClNO2/c1-6-4-5-8(9(11)7(6)2)14-10(13)12-3/h4-5H,1-3H3,(H,12,13)				cas	671-04-5;	;kegg	C18950;	;formula	C10H12ClNO2
chebi:16197		chebi:3548	chebi:23067	chebi:13955		N-acylsphingosine 1-phosphate		N-(acyl)-sphing-4-enine-1-phosphate	ceramide 1-phosphates	406.47390	Ceramide phosphate	N-Acyl ceramide phosphate	C19H37NO6PR	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(O)=O)NC([*])=O	Ceramide 1-phosphate		chebi:13956		kegg	C02960;	;formula	C19H37NO6PR;	;lipid_maps_instance	LMSP02050000
chebi:15746		chebi:45583	chebi:9219	chebi:15098	chebi:26734		spermine		N,N'-bis(3-aminopropyl)butane-1,4-diamine	NCCCNCCCCNCCCN	N,N'-Bis(3-aminopropyl)-1,4-butanediamine	C10H26N4	InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2	PFNFFQXMRSDOHW-UHFFFAOYSA-N	4,9-diazadodecane-1,12-diamine	SPERMINE	Spermine	202.34040	4,9-diaza-1,12-dodecanediamine				wikipedia	Spermine;	;pdbechem	SPM;	;kegg	C00750;	;formula	C10H26N4;	;beilstein	1750791;	;metacyc	SPERMINE;	;knapsack	C00001432;	;pmid	11341774	7521253	23289636	16146631	23887925	16664713	15500473	19593412	11805860	15145762	23820617	15308338	19962967	16253230	8832899	19275753	9151701	15972654	10930630	23506248	7721849	23418509	11543598	22735334	8524182	10873205;	;cas	71-44-3;	;hmdb	HMDB01256;	;gmelin	454653;	;drugbank	DB00127;	;reaxys	1750791
chebi:92841				(4-methoxyphenyl)-[1-(4-thieno[2,3-d]pyrimidinyl)-4-piperidinyl]methanone		InChI=1S/C19H19N3O2S/c1-24-15-4-2-13(3-5-15)17(23)14-6-9-22(10-7-14)18-16-8-11-25-19(16)21-12-20-18/h2-5,8,11-12,14H,6-7,9-10H2,1H3	C19H19N3O2S	353.440	KJMXEUCARPOYRU-UHFFFAOYSA-N	COC1=CC=C(C=C1)C(=O)C2CCN(CC2)C3=C4C=CSC4=NC=N3		chebi:76224		lincs	LSM-3067;	;formula	C19H19N3O2S
chebi:100745				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide		COC1=CC=C(C=C1)CN2C[C@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)NCCN4CCCC4)O	C25H39N3O5	461.595	JSQZMBUYZHIIMM-BUZMGHMJSA-N	InChI=1S/C25H39N3O5/c1-31-21-6-4-19(5-7-21)15-28-16-20(29)17-32-18-24-23(28)9-8-22(33-24)14-25(30)26-10-13-27-11-2-3-12-27/h4-7,20,22-24,29H,2-3,8-18H2,1H3,(H,26,30)/t20-,22-,23-,24+/m1/s1				lincs	LSM-12119;	;formula	C25H39N3O5
chebi:64412				10-deoxygerfelin		InChI=1S/C15H14O5/c1-8-3-10(16)6-11(4-8)20-12-5-9(2)14(15(18)19)13(17)7-12/h3-7,16-17H,1-2H3,(H,18,19)	C10-deoxy gerfelin	C-10-deoxy derivative of gerfelin	C-10-deoxy gerfelin	C15H14O5	ZJEIMBOWRAUNAN-UHFFFAOYSA-N	C10-deoxy derivative of gerfelin	C10-deoxygerfelin	Cc1cc(O)cc(Oc2cc(C)c(C(O)=O)c(O)c2)c1	274.26870	C-10-deoxygerfelin	2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoic acid		chebi:35618	chebi:22723		pmid	20174687;	;formula	C15H14O5;	;reaxys	2663280
chebi:60269				trisodium phosphonoformate hexahydrate		300.04240	foscarnet sodium hexahydrate	ILRVASBWNRYBFD-UHFFFAOYSA-K	CH12Na3O11P	InChI=1S/CH3O5P.3Na.6H2O/c2-1(3)7(4,5)6;;;;;;;;;/h(H,2,3)(H2,4,5,6);;;;6*1H2/q;3*+1;;;;;;/p-3	O.O.O.O.O.O.[Na+].[Na+].[Na+].[O-]C(=O)P([O-])([O-])=O	trisodium phosphonoformate hexahydrate				cas	34156-56-4;	;drugbank	DB00529;	;kegg	D02267;	;formula	CH12Na3O11P
chebi:129104				[(3aS,4S,9bS)-8-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		ZBWANAPTTFSGLR-ZTCOLXNVSA-N	C24H24FN3O	InChI=1S/C24H24FN3O/c25-19-3-1-2-17(12-19)18-4-5-22-21(13-18)24-20(23(15-29)27-22)8-11-28(24)14-16-6-9-26-10-7-16/h1-7,9-10,12-13,20,23-24,27,29H,8,11,14-15H2/t20-,23+,24-/m0/s1	389.466	C1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)C4=CC(=CC=C4)F)CO)CC5=CC=NC=C5				lincs	LSM-40655;	;formula	C24H24FN3O
chebi:8887				rofecoxib		InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3	Ceoxx	4-[4-(methylsulfonyl)phenyl]-3-phenyl-2(5H)-furanone	rofecoxib	4-[4-(methylsulfonyl)phenyl]-3-phenylfuran-2(5H)-one	Vioxx	rofecoxibum	C17H14O4S	314.35600	3-phenyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone	CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1	RZJQGNCSTQAWON-UHFFFAOYSA-N	Rofecoxib		chebi:50523		wikipedia	Rofecoxib;	;beilstein	8269007;	;lincs	LSM-2482;	;kegg	C07590	D00568;	;formula	C17H14O4S;	;cas	162011-90-7;	;drugbank	DB00533;	;pmid	20162413	12069696	16934051	11014111	10859630;	;reaxys	8269007
chebi:84927				24-methylhexacosan-1-ol		ZBNVMPVEBXTLJF-UHFFFAOYSA-N	CCC(C)CCCCCCCCCCCCCCCCCCCCCCCO	C27H56O	396.73290	24-methylhexacosan-1-ol	InChI=1S/C27H56O/c1-3-27(2)25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28/h27-28H,3-26H2,1-2H3		chebi:77396		reaxys	1785007;	;formula	C27H56O
chebi:61307				solavetivol		C[C@@H]1C[C@H](O)C=C(C)[C@]11CC[C@H](C1)C(C)=C	solavetivol	220.35050	InChI=1S/C15H24O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-14,16H,1,5-6,8-9H2,2-4H3/t12-,13-,14-,15-/m1/s1	C15H24O	(2R,5S,8S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-en-8-ol	(2S,4R,5S,7R)-spirovetiva-1(10),11(12)-dien-2-ol	QRPWLSKPROEDAH-KBUPBQIOSA-N	premnaspirodien-2alpha-ol		chebi:35681		pmid	17715131;	;formula	C15H24O
chebi:32442				L-cysteinate(1-)		120.15128	InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m0/s1	C3H6NO2S	(2R)-2-amino-3-mercaptopropanoate	L-cysteinate(1-)	N[C@@H](CS)C([O-])=O	XUJNEKJLAYXESH-REOHCLBHSA-M	(2R)-2-amino-3-sulfanylpropanoate	L-cysteine anion	hydrogen L-cysteinate	L-cysteine monoanion		chebi:32456	chebi:59814		beilstein	4128886;	;gmelin	325857;	;reaxys	4128886;	;formula	C3H6NO2S
chebi:61571				alpha-Kdo-(2->4)-alpha-Kdo-CH2OH		444.38510	alpha-Kdo-(2->4)-alpha-Kdo-C1red	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranose	3-deoxy-4-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-alpha-D-manno-oct-2-ulopyranose	HTXLJYLECXZCGC-VSHXQWHESA-N	InChI=1S/C16H28O14/c17-3-7(21)12-10(23)6(20)1-16(30-12,14(25)26)28-9-2-15(27,5-19)29-13(11(9)24)8(22)4-18/h6-13,17-24,27H,1-5H2,(H,25,26)/t6-,7-,8-,9-,10-,11-,12-,13-,15-,16-/m1/s1	C16H28O14	[H][C@@]1(O[C@@](O)(CO)C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)[C@H](O)CO	alpha-Kdo-(2->4)-alpha-Kdo-OH				pmid	18272175;	;formula	C16H28O14
chebi:87334				ethyl (2Z)-but-2-enoate		ZFDIRQKJPRINOQ-HYXAFXHYSA-N	cis-ethyl crotonate	CCOC(=O)\\C=C/C	114.14240	InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3-	ethyl (2Z)-but-2-enoate	C6H10O2		chebi:50654		cas	6776-19-8;	;reaxys	1720419;	;formula	C6H10O2
chebi:111303				1-[4-[[4-[[(2-methoxyanilino)-sulfanylidenemethyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(2-methoxyphenyl)thiourea		TUXSPMWDBJLFSE-UHFFFAOYSA-N	COC1=CC=CC=C1NC(=S)NC2CCC(CC2)CC3CCC(CC3)NC(=S)NC4=CC=CC=C4OC	InChI=1S/C29H40N4O2S2/c1-34-26-9-5-3-7-24(26)32-28(36)30-22-15-11-20(12-16-22)19-21-13-17-23(18-14-21)31-29(37)33-25-8-4-6-10-27(25)35-2/h3-10,20-23H,11-19H2,1-2H3,(H2,30,32,36)(H2,31,33,37)	C29H40N4O2S2	540.787				lincs	LSM-22759;	;formula	C29H40N4O2S2
chebi:39368				halfenprox		CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)Br)cc1	2-(4-difluorobromomethoxyphenyl)-2-methylpropyl 3-phenoxybenzyl ether	477.33843	fubfenprox	3-phenoxybenzyl 2-(4-difluorobromomethoxyphenyl)-2-methylpropyl ether	InChI=1S/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3	1-[(2-{4-[bromo(difluoro)methoxy]phenyl}-2-methylpropoxy)methyl]-3-phenoxybenzene	WIFXJBMOTMKRMM-UHFFFAOYSA-N	C24H23BrF2O3		chebi:35618		cas	111872-58-3;	;reaxys	11404200;	;formula	C24H23BrF2O3
chebi:48872				thionylimide		N=S=O	HNOS	63.08008	InChI=1S/HNOS/c1-3-2/h1H	PIZNQHDTOZMVBH-UHFFFAOYSA-N				cas	13817-04-4;	;reaxys	14939421;	;formula	HNOS
chebi:97904				2-[(3S,6aS,8R,10aS)-1-(1,3-benzodioxole-5-carbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclopentylacetamide		InChI=1S/C24H32N2O7/c27-17-11-26(24(29)15-5-8-20-21(9-15)32-14-31-20)19-7-6-18(33-22(19)13-30-12-17)10-23(28)25-16-3-1-2-4-16/h5,8-9,16-19,22,27H,1-4,6-7,10-14H2,(H,25,28)/t17-,18+,19-,22+/m0/s1	C24H32N2O7	JZHWTQAESVMWQB-LMVRJCEZSA-N	C1CCC(C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)C4=CC5=C(C=C4)OCO5)O	460.521				lincs	LSM-9283;	;formula	C24H32N2O7
chebi:61117				sorgoleone		FGWRUVXUQWGLOX-AFJQJTPPSA-N	2-hydroxy-5-methoxy-3-(8'Z,11'Z)-pentadeca-8',11',14'-trienyl-1,4-benzoquinone	C22H30O4	2-hydroxy-5-methoxy-3-(8'Z,11'Z)-pentadeca-8',11',14'-trienyl-p-benzoquinone	358.47120	2-hydroxy-5-methoxy-3-[(Z,Z)-8',11',14'- pentadecatriene]-p-benzoquinone	COC1=CC(=O)C(O)=C(CCCCCCC\\C=C/C\\C=C/CC=C)C1=O	InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5-,9-8-	2-hydroxy-5-methoxy-3-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]cyclohexa-2,5-diene-1,4-dione		chebi:67273		pmid	17998204	20385394;	;formula	C22H30O4
chebi:131929				(E)-3-(indol-3-yl)acrylate(1-)		InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/p-1/b6-5+	PLVPPLCLBIEYEA-AATRIKPKSA-M	3-indoleacrylate	(2E)-3-(1H-indol-3-yl)prop-2-enoate	C1(=CNC2=C1C=CC=C2)\\C=C\\C(=O)[O-]	C11H8NO2	186.187		chebi:35757		metacyc	CPD-11578;	;formula	C11H8NO2;	;pmid	25961404
chebi:75858				alpha-D-rhamnofuranoside		alpha-D-rhamnofuranosid	alpha-D-rhamnofuranosides	C6H11O5R	C[C@@H](O)[C@H]1O[C@H](O[*])[C@@H](O)[C@H]1O	163.14850				formula	C6H11O5R
chebi:129903				(6R,7R,8S)-7-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C25H26FN3O3	435.492	HABPCLIMXOARHP-WMTXJRDZSA-N	CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=C(C=C4)F	InChI=1S/C25H26FN3O3/c1-27(2)13-3-4-17-5-7-18(8-6-17)24-21-14-28(15-23(31)29(21)22(24)16-30)25(32)19-9-11-20(26)12-10-19/h5-12,21-22,24,30H,13-16H2,1-2H3/t21-,22+,24+/m0/s1				lincs	LSM-41454;	;formula	C25H26FN3O3
chebi:9121				Serratine		Serratine	SWDKDXWGADMDSP-CHUNWDLHSA-N	C[C@]1(O)C[C@H]2CC(=O)[C@]34CCCN3CCC[C@]24[C@@H](O)C1	C16H25NO3	InChI=1S/C16H25NO3/c1-14(20)9-11-8-12(18)16-5-3-7-17(16)6-2-4-15(11,16)13(19)10-14/h11,13,19-20H,2-10H2,1H3/t11-,13+,14+,15-,16+/m1/s1	279.375				cas	15252-93-4;	;kegg	C09901;	;knapsack	C00001958;	;formula	C16H25NO3
chebi:76672				(3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoyl-CoA		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(R)-3-hydroxy-(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-coenzyme A	(R)-3-hydroxy-(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA	HJHGIVNGUOBMSF-BDGXUZSASA-N	InChI=1S/C47H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,33-36,40-42,46,55,58-59H,4,7,10,13,16,19,22-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t35-,36-,40-,41-,42+,46-/m1/s1	(3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,8Z,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosa-8,11,14,17,20,23-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	1150.11300	C47H74N7O18P3S		chebi:15456	chebi:51006	chebi:20060	chebi:61910		formula	C47H74N7O18P3S
chebi:32161				sulfadimethoxine		4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide	N(1)-(2,6-dimethoxy-4-pyrimidinyl)sulfanilamide	sulfadimetoxina	ZZORFUFYDOWNEF-UHFFFAOYSA-N	Sulfadimethoxydiazine	Sulfadimethoxine	310.33012	Agribon (TN)	Abcid (TN)	2,4-dimethoxy-6-sulfanilamido-1,3-diazine	2,6-dimethoxy-4-sulfanilamidopyrimidine	2,6-dimethoxy-4-(p-aminobenzenesulfonamido)pyrimidine	Sulphadimethoxine	C12H14N4O4S	sulfadimethoxinum	InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)	COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1	6-sulfanilamido-2,4-dimethoxypyrimidine	4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide		chebi:35618	chebi:87228	chebi:35358		wikipedia	Sulfadimethoxine;	;cas	122-11-2;	;lincs	LSM-5790;	;kegg	D01142;	;hmdb	HMDB15621;	;formula	C12H14N4O4S;	;gmelin	677830;	;beilstein	306856;	;drugbank	DB06150;	;pmid	13840927	16001847	11431418	14435331	13831481	14437387	16390193	18574183	12038137	19927815;	;reaxys	306856
chebi:101252				N-[(1R,3S,4aR,9aS)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C28H32N2O8	524.563	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	MOISLORHFJLABX-UTMJBXDJSA-N	InChI=1S/C28H32N2O8/c31-14-25-27-21(20-10-18(2-4-22(20)38-27)30-28(33)17-5-7-34-8-6-17)11-19(37-25)12-26(32)29-13-16-1-3-23-24(9-16)36-15-35-23/h1-4,9-10,17,19,21,25,27,31H,5-8,11-15H2,(H,29,32)(H,30,33)/t19-,21+,25+,27-/m0/s1				lincs	LSM-12620;	;formula	C28H32N2O8
chebi:31217				Anemone blue anthocyanin 2		RXADHNKAOTUHDK-ORUAOTANSA-O	OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O[C@@H]5O[C@H](COC(=O)\\C=C\\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)cc4[o+]c3-c3cc(O)c(O)c(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)c3)O[C@H](COC(=O)CC(O)=O)[C@H](O)[C@@H]2O)[C@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O	InChI=1S/C60H62O37/c61-17-34-42(74)47(79)54(95-39(71)8-4-21-2-6-26(63)29(66)10-21)60(92-34)97-55-48(80)44(76)36(19-87-40(72)16-37(68)69)94-59(55)91-33-15-24-27(64)13-23(88-57-50(82)45(77)43(75)35(93-57)18-86-38(70)7-3-20-1-5-25(62)28(65)9-20)14-31(24)89-52(33)22-11-30(67)41(73)32(12-22)90-58-51(83)46(78)49(81)53(96-58)56(84)85/h1-15,34-36,42-51,53-55,57-61,74-83H,16-19H2,(H8-,62,63,64,65,66,67,68,69,70,71,73,84,85)/p+1/t34-,35-,36-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,53+,54-,55-,57-,58-,59-,60+/m1/s1	Anemone blue anthocyanin 2	C60H63O37	1376.122		chebi:71583		kegg	C12131;	;formula	C60H63O37
chebi:75284				(R)-2-(4-chloro-2-methylphenoxy)propanoate		(2R)-2-(4-chloro-2-methylphenoxy)propanoate	C10H10ClO3	(R)-2-(4-chloro-2-methylphenoxy)propanoate	213.63800	C[C@@H](Oc1ccc(Cl)cc1C)C([O-])=O	InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1/t7-/m1/s1	(2R)-2-(4-chloro-2-methylphenoxy)propionate	WNTGYJSOUMFZEP-SSDOTTSWSA-M		chebi:35757		pmid	12501996	16820480	16731970;	;formula	C10H10ClO3
chebi:9601				Tinctorine		CN1C[C@@H]2C[C@H](Cn3c2cccc3=O)[C@H]1CC=C	Tinctorine	InChI=1S/C15H20N2O/c1-3-5-13-12-8-11(9-16(13)2)14-6-4-7-15(18)17(14)10-12/h3-4,6-7,11-13H,1,5,8-10H2,2H3/t11?,12?,13-/m1/s1	244.333	C15H20N2O	VUJISNFQYSHCGH-WXRRBKDZSA-N				cas	33023-11-9;	;kegg	C10790;	;knapsack	C00002239;	;formula	C15H20N2O
chebi:112913				N-[(phenacylamino)-sulfanylidenemethyl]-2-furancarboxamide		288.323	C1=CC=C(C=C1)C(=O)CNC(=S)NC(=O)C2=CC=CO2	InChI=1S/C14H12N2O3S/c17-11(10-5-2-1-3-6-10)9-15-14(20)16-13(18)12-7-4-8-19-12/h1-8H,9H2,(H2,15,16,18,20)	RTHUAJRQVCXFAY-UHFFFAOYSA-N	C14H12N2O3S		chebi:76224		lincs	LSM-24323;	;formula	C14H12N2O3S
chebi:131613				tarocin B		InChI=1S/C26H37N3O/c1-25(2)19-13-15-26(25,3)22(17-19)28-23(30)14-16-29-21-12-8-7-11-20(21)27-24(29)18-9-5-4-6-10-18/h7-8,11-12,18-19,22H,4-6,9-10,13-17H2,1-3H3,(H,28,30)/t19-,22-,26+/m1/s1	[C@@]12(C([C@H](CC1)C[C@H]2NC(CCN3C(=NC4=C3C=CC=C4)C5CCCCC5)=O)(C)C)C	407.592	C26H37N3O	SLSHAQAUYNMJCT-SNOBZRMMSA-N	3-(2-cyclohexyl-1H-benzo[d]imidazol-1-yl)-N-((1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)propanamide		chebi:29347		pmid	26962156;	;formula	C26H37N3O
chebi:48013				trans-N-(3-aminopropyl)but-2-ene-1,4-diamine		(2E)-N-(3-aminopropyl)but-2-ene-1,4-diamine	143.23010	WLSWOWSGPRTMKO-OWOJBTEDSA-N	NCCCNC\\C=C\\CN	C7H17N3	InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2/b2-1+		chebi:48008		beilstein	5241847;	;reaxys	5241847;	;formula	C7H17N3
chebi:82783				PVP8-Ag NP		polyvinylpyrrolidone (8 nm) coated-Ag nanoparticles	PVP8-Ag NPs	polyvinylpyrrolidone (8 nm) coated-Ag nanoparticle		chebi:82780		pmid	24726479	22148238
chebi:67908				rel-2alpha,3beta,23-trihydroxy-12,17-dien-28-norursane		rel-(2R,3R,4R,4aR,6aR,6bS,11R,12S,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,11,12,14,14a,14b-octadecahydropicene-2,3-diol	C[C@@H]1CCC2=C([C@H]1C)C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2	RATDBJVTTWMKNB-PRDJCCBUSA-N	InChI=1S/C29H46O3/c1-17-7-8-19-11-13-28(5)20(24(19)18(17)2)9-10-23-26(3)15-21(31)25(32)27(4,16-30)22(26)12-14-29(23,28)6/h9,17-18,21-23,25,30-32H,7-8,10-16H2,1-6H3/t17-,18+,21-,22-,23-,25+,26+,27+,28-,29-/m1/s1	442.67370	C29H46O3				reaxys	21523355;	;formula	C29H46O3;	;pmid	21384845
chebi:104375				N-[(5S,6R,9S)-8-[cyclopentyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		InChI=1S/C26H39N3O6/c1-17-13-29(25(31)19-8-6-7-9-19)18(2)15-35-22-12-20(27-24(30)16-33-4)10-11-21(22)26(32)28(3)14-23(17)34-5/h10-12,17-19,23H,6-9,13-16H2,1-5H3,(H,27,30)/t17-,18+,23-/m1/s1	489.605	ODEBYALMHVNZLV-IEGUWTFLSA-N	C26H39N3O6	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCC3		chebi:24995		lincs	LSM-15739;	;formula	C26H39N3O6
chebi:114357				4-(4-chlorophenoxy)-1-(1-piperidinyl)-1-butanone		281.778	C1CCN(CC1)C(=O)CCCOC2=CC=C(C=C2)Cl	GZCZNGWMCRHVAA-UHFFFAOYSA-N	InChI=1S/C15H20ClNO2/c16-13-6-8-14(9-7-13)19-12-4-5-15(18)17-10-2-1-3-11-17/h6-9H,1-5,10-12H2	C15H20ClNO2				lincs	LSM-25817;	;formula	C15H20ClNO2
chebi:5384				glipizide		glipizide	CP 28,720	Sucrazide	glipizida	Aldiab	Cc1cnc(cn1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1	Melizide	Dipazide	Glican	Glibenese	Glucolip	CP-28,720	Glidiab	Glucozide	N-{4-[beta-(5-methylpyrazine-2-carboxamido)ethyl]benzenesulphonyl}-N'-cyclohexylurea	1-cyclohexyl-3-({p-[2-(5-methylpyrazinecarboxamido)ethyl]phenyl}sulfonyl)urea	CP 28720	K 4024	Glupitel	Ozidia	Minodiab	Minidiab	Glucotrol	glipizidum	C21H27N5O4S	N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-5-methylpyrazine-2-carboxamide	InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)	Glydiazinamide	Gluco-Rite	Glipid	Mindiab	Glibetin	Napizide	Glyde	445.53500	Minidab	Digrin	Glupizide	ZJJXGWJIGJFDTL-UHFFFAOYSA-N		chebi:76983	chebi:29347		wikipedia	Glipizide;	;lincs	LSM-2251;	;kegg	D00335;	;hmdb	HMDB15200;	;formula	C21H27N5O4S;	;patent	DE2012138	US3669966;	;cas	29094-61-9;	;drugbank	DB01067;	;pmid	20797618	3923454	23230096	389600	24418334	2665487	7660535	11147395	3143256	24444583;	;reaxys	903495
chebi:113220				[3-(4-methylphenyl)-1-phenyl-4-pyrazolyl]-[4-(2-pyridinyl)-1-piperazinyl]methanone		IMWVJDCOIKUSOQ-UHFFFAOYSA-N	InChI=1S/C26H25N5O/c1-20-10-12-21(13-11-20)25-23(19-31(28-25)22-7-3-2-4-8-22)26(32)30-17-15-29(16-18-30)24-9-5-6-14-27-24/h2-14,19H,15-18H2,1H3	CC1=CC=C(C=C1)C2=NN(C=C2C(=O)N3CCN(CC3)C4=CC=CC=N4)C5=CC=CC=C5	423.511	C26H25N5O				lincs	LSM-24631;	;formula	C26H25N5O
chebi:121058				2-(2,4-dioxo-3-thiazolidinyl)-N-(2,3,4-trifluorophenyl)acetamide		C1C(=O)N(C(=O)S1)CC(=O)NC2=C(C(=C(C=C2)F)F)F	LIUSCLYEBGVJRP-UHFFFAOYSA-N	304.247	C11H7F3N2O3S	InChI=1S/C11H7F3N2O3S/c12-5-1-2-6(10(14)9(5)13)15-7(17)3-16-8(18)4-20-11(16)19/h1-2H,3-4H2,(H,15,17)				lincs	LSM-32501;	;formula	C11H7F3N2O3S
chebi:111178				LSM-22634		ANJTVLIZGCUXLD-UHFFFAOYSA-N	C1C2CNCC1C3=CC=CC(=O)N3C2	C11H14N2O	InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2	190.242				lincs	LSM-22634;	;formula	C11H14N2O
chebi:80947				4-Guanidino-1-butanol		131.17620	C5H13N3O	NC(=N)NCCCCO	InChI=1S/C5H13N3O/c6-5(7)8-3-1-2-4-9/h9H,1-4H2,(H4,6,7,8)	FULLTSYFDLSFSF-UHFFFAOYSA-N				kegg	C17146;	;formula	C5H13N3O
chebi:66897				peginesatide(2+)		peginesatide dication	C233H354N62O60S6	5176.07300				formula	C233H354N62O60S6
chebi:63305		chebi:71484		dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose(1-)		thymidine 5'-{3-[3-azaniumyl-3,6-dideoxy-alpha-D-galactopyranosyl] diphosphate}	dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]([NH3+])[C@H]1O	546.33690	C16H26N3O14P2				pmid	212;	;formula	546.33690	C16H26N3O14P2
chebi:94521				4-chloro-N-[(2S,6R)-2,6-dimethyl-1-piperidinyl]-3-sulfamoylbenzamide		LBXHRAWDUMTPSE-AOOOYVTPSA-N	InChI=1S/C14H20ClN3O3S/c1-9-4-3-5-10(2)18(9)17-14(19)11-6-7-12(15)13(8-11)22(16,20)21/h6-10H,3-5H2,1-2H3,(H,17,19)(H2,16,20,21)/t9-,10+	C[C@@H]1CCC[C@@H](N1NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N)C	345.846	C14H20ClN3O3S		chebi:35358		lincs	LSM-5337;	;formula	C14H20ClN3O3S
chebi:5951				Iopanoic acid		C11H12I3NO2	570.932	InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)	OIRFJRBSRORBCM-UHFFFAOYSA-N	CCC(Cc1c(I)cc(I)c(N)c1I)C(O)=O	Iopanoic acid		chebi:25384		cas	96-83-3;	;lincs	LSM-1545;	;kegg	C08217	D01014;	;formula	C11H12I3NO2
chebi:108809				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		523.622	WXJCYEGRNWVSCE-DRGJWEBESA-N	InChI=1S/C29H37N3O6/c1-18-13-32(19(2)16-33)28(34)12-22-11-23(30-29(35)21-5-6-21)7-9-24(22)38-27(18)15-31(3)14-20-4-8-25-26(10-20)37-17-36-25/h4,7-11,18-19,21,27,33H,5-6,12-17H2,1-3H3,(H,30,35)/t18-,19-,27-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	C29H37N3O6				lincs	LSM-20208;	;formula	C29H37N3O6
chebi:114958				2-hydroxy-2,2-bis(4-methylphenyl)-N'-(2-pyridinyl)acetohydrazide		InChI=1S/C21H21N3O2/c1-15-6-10-17(11-7-15)21(26,18-12-8-16(2)9-13-18)20(25)24-23-19-5-3-4-14-22-19/h3-14,26H,1-2H3,(H,22,23)(H,24,25)	347.411	JYLXQQVVSIIMIO-UHFFFAOYSA-N	CC1=CC=C(C=C1)C(C2=CC=C(C=C2)C)(C(=O)NNC3=CC=CC=N3)O	C21H21N3O2				lincs	LSM-26420;	;formula	C21H21N3O2
chebi:74902				1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine(1-)		CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O	(2S,8R,19Z)-2-ammonio-5-oxido-11-oxo-8-(stearoyloxy)-4,6,10-trioxa-5-phosphaoctacos-19-en-1-oate 5-oxide	789.05110	InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,38-39H,3-16,18,20-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b19-17-/t38-,39+/m1/s1	1-(9Z-octadecenoyl)-2-octadecanoyl-sn-glycero-3-phospho-L-serine	VYDABBXFPODZIE-IAJQVIMPSA-M	1-C18:1(omega-9)-2-C18:0-phosphatidylserine(1-)	C42H79NO10P	1-(9Z)-octadecenoyl-2-octadecanoyl-sn-glycero-3-phospho-L-serine(1-)	(2S,8R,19Z)-2-azaniumyl-8-(octadecanoyloxy)-5-oxido-11-oxo-4,6,10-trioxa-5-phosphaoctacos-19-en-1-oate 5-oxide		chebi:72065		formula	C42H79NO10P
chebi:71453				3-oxoisoheptadecanoyl-CoA		15-methyl-3-oxopalmitoyl-coenzyme	RNYKJLHCAKTRHT-DUPKZGIXSA-N	15-methyl-3-oxopalmitoyl-CoA	C38H66N7O18P3S	InChI=1S/C38H66N7O18P3S/c1-25(2)14-12-10-8-6-5-7-9-11-13-15-26(46)20-29(48)67-19-18-40-28(47)16-17-41-36(51)33(50)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-32(62-64(52,53)54)31(49)37(61-27)45-24-44-30-34(39)42-23-43-35(30)45/h23-25,27,31-33,37,49-50H,5-22H2,1-4H3,(H,40,47)(H,41,51)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/t27-,31-,32-,33+,37-/m1/s1	15-methyl-3-oxohexadecanoyl-coenzyme A	3-oxoisoheptadecanoyl-coenzyme A	CC(C)CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	15-methyl-3-oxohexadecanoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(13-methyl-3-oxohexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	1033.95300		chebi:15489	chebi:85348	chebi:33184	chebi:25271		pmid	18390550;	;formula	C38H66N7O18P3S
chebi:36597				phthalazine		2,3-benzodiazine	130.14672	benzo[d]pyridazine	benzopyridazine	2,3-diazanaphthalene	C8H6N2	InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H	beta-phenodiazine	phthalazine	LFSXCDWNBUNEEM-UHFFFAOYSA-N	c1ccc2cnncc2c1				wikipedia	Phthalazine;	;beilstein	109240;	;formula	C8H6N2;	;gmelin	218064;	;cas	253-52-1;	;pmid	21940905	21169055;	;reaxys	109240
chebi:75505				1-capryl-2-oleoyl-sn-glycerol		C31H58O5	DG(10:0/18:1(omega-9)/0:0)	1-decanoyl-2-(9Z)-octadecenoyl-sn-glycerol	(2S)-1-(decanoyloxy)-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate	510.78920	[H][C@](CO)(COC(=O)CCCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	DEHVGTRXTOJYNV-RIHFKXFCSA-N	InChI=1S/C31H58O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-31(34)36-29(27-32)28-35-30(33)25-23-21-19-10-8-6-4-2/h14-15,29,32H,3-13,16-28H2,1-2H3/b15-14-/t29-/m0/s1		chebi:87658	chebi:85787	chebi:17815		formula	C31H58O5
chebi:55331				16-feruloyloxypalmitate		16-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}hexadecanoate	447.58430	DCZDUZNVOVFUCD-HTXNQAPBSA-M	InChI=1S/C26H40O6/c1-31-24-21-22(16-18-23(24)27)17-19-26(30)32-20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-25(28)29/h16-19,21,27H,2-15,20H2,1H3,(H,28,29)/p-1/b19-17+	16-feruloyloxypalmitate	C26H39O6	COc1cc(\\C=C\\C(=O)OCCCCCCCCCCCCCCCC([O-])=O)ccc1O		chebi:35757		formula	C26H39O6
chebi:79382				WHWLQLKPGQPMY		InChI=1S/C80H107N19O19S/c1-42(2)30-57(93-74(111)58(34-46-38-86-53-15-9-7-13-50(46)53)94-75(112)59(35-47-39-84-41-88-47)92-69(106)51(81)33-45-37-85-52-14-8-6-12-49(45)52)73(110)90-55(23-25-66(83)102)71(108)95-60(31-43(3)4)78(115)98-27-10-16-63(98)76(113)87-40-67(103)89-54(22-24-65(82)101)70(107)96-61(36-68(104)105)79(116)99-28-11-17-64(99)77(114)91-56(26-29-119-5)72(109)97-62(80(117)118)32-44-18-20-48(100)21-19-44/h6-9,12-15,18-21,37-39,41-43,51,54-64,85-86,100H,10-11,16-17,22-36,40,81H2,1-5H3,(H2,82,101)(H2,83,102)(H,84,88)(H,87,113)(H,89,103)(H,90,110)(H,91,114)(H,92,106)(H,93,111)(H,94,112)(H,95,108)(H,96,107)(H,97,109)(H,104,105)(H,117,118)/t51-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1	alpha-factor	IXKSXJFAGXLQOQ-XISFHERQSA-N	1670.88600	L-tryptophyl-L-histidyl-L-tryptophyl-L-leucyl-L-glutaminyl-L-leucyl-L-prolylglycyl-L-glutaminyl-L-alpha-aspartyl-L-prolyl-L-methionyl-L-tyrosine	C80H107N19O19S	L-Trp-L-His-L-Trp-L-Leu-L-Gln-L-Leu-L-Lys-L-Pro-Gly-L-Gln-L-Pro-L-Met-L-Tyr	CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	Trp-His-Trp-Leu-Gln-Leu-Lys-Pro-Gly-Gln-Pro-Met-Tyr		chebi:15841		formula	C80H107N19O19S
chebi:119705				LSM-31150		472.599	C25H32N2O5S	InChI=1S/C25H32N2O5S/c1-5-9-20-12-13-24-22(14-20)32-23(16-26(4)25(29)21-10-7-6-8-11-21)18(2)15-27(19(3)17-28)33(24,30)31/h5-14,18-19,23,28H,15-17H2,1-4H3/t18-,19+,23+/m1/s1	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=CC=CC=C3)C)[C@@H](C)CO	BEUJQTDXAJTLJD-MSYCTHLASA-N		chebi:22702		lincs	LSM-31150;	;formula	C25H32N2O5S
chebi:130806				(6R,7S,8S)-8-(hydroxymethyl)-7-[4-(4-methoxyphenyl)phenyl]-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C27H27N3O4	457.522	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CC=CC=N5	InChI=1S/C27H27N3O4/c1-34-22-11-9-19(10-12-22)18-5-7-20(8-6-18)27-23-15-29(16-26(33)30(23)24(27)17-31)25(32)14-21-4-2-3-13-28-21/h2-13,23-24,27,31H,14-17H2,1H3/t23-,24+,27-/m0/s1	DFATUARXDJAGGJ-XFAFFCHDSA-N				lincs	LSM-42355;	;formula	C27H27N3O4
chebi:127286				(4S,7R)-4-(phenylmethyl)-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		QOGRSGMMWNTNNL-AEFFLSMTSA-N	CC(C)[C@@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=CC=C3)N=N2	C19H26N4O2	342.436	InChI=1S/C19H26N4O2/c1-14(2)18-13-25-12-17-11-23(22-21-17)9-8-16(19(24)20-18)10-15-6-4-3-5-7-15/h3-7,11,14,16,18H,8-10,12-13H2,1-2H3,(H,20,24)/t16-,18+/m1/s1		chebi:24995		lincs	LSM-38846;	;formula	C19H26N4O2
chebi:83504				clopidogrel carboxylic acid		InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)	307.79500	DCASRSISIKYPDD-UHFFFAOYSA-N	C15H14ClNO2S	(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetic acid	OC(=O)C(N1CCc2sccc2C1)c1ccccc1Cl		chebi:25384		pmid	22706585	19739245	24670351;	;formula	C15H14ClNO2S;	;reaxys	14366675
chebi:8877				Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol		QZNRDKYJASOYMZ-BLBVDZAISA-N	InChI=1S/C45H38O18/c46-18-2-4-20-30(12-18)61-43(16-8-25(50)37(56)26(51)9-16)40(59)32(20)34-36(55)22-14-29(54)42(15-1-6-23(48)24(49)7-15)63-45(22)35(39(34)58)33-21-5-3-19(47)13-31(21)62-44(41(33)60)17-10-27(52)38(57)28(53)11-17/h1-13,29,32-33,40-44,46-60H,14H2/t29-,32-,33-,40-,41-,42+,43+,44+/m0/s1	C45H38O18	O[C@H]1Cc2c(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)ccc34)c3cc(O)c(O)c(O)c3)c(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)ccc34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	866.774	Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol				cas	85820-29-7;	;kegg	C10239;	;knapsack	C00002936;	;formula	C45H38O18
chebi:106734				(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		525.724	InChI=1S/C31H47N3O4/c1-23-19-34(24(2)22-35)31(36)28-18-27(32(4)5)15-16-29(28)38-25(3)12-10-11-17-37-30(23)21-33(6)20-26-13-8-7-9-14-26/h7-9,13-16,18,23-25,30,35H,10-12,17,19-22H2,1-6H3/t23-,24+,25-,30+/m1/s1	OPCOPDBCCFUTHV-ZXPXOXBPSA-N	C31H47N3O4	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3		chebi:24995		lincs	LSM-18090;	;formula	C31H47N3O4
chebi:24409				glycosylphosphatidylinositolethanolamine				chebi:24410		formula	
chebi:74282				(11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA(4-)		1134.11300	InChI=1S/C47H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h8-9,11-12,14-15,17-18,34-36,40-42,46,57-58H,4-7,10,13,16,19-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/b9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1	C26:4(omega-6)-CoA(4-)	C47H74N7O17P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	CXUKHIHKLFZEFF-UGUUHRENSA-J	(11Z,14Z,17Z,20Z)-hexacosatetraenoyl-coenzyme A(4-)		chebi:77330	chebi:84947		formula	C47H74N7O17P3S
chebi:125715				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		RZTDCHBKGWJHSA-IQLGONJTSA-N	545.670	InChI=1S/C32H39N3O5/c1-22-18-35(23(2)21-36)32(38)28-17-26(33-31(37)16-24-8-6-5-7-9-24)12-15-29(28)40-30(22)20-34(3)19-25-10-13-27(39-4)14-11-25/h5-15,17,22-23,30,36H,16,18-21H2,1-4H3,(H,33,37)/t22-,23-,30-/m1/s1	C32H39N3O5	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO		chebi:22160		lincs	LSM-37284;	;formula	C32H39N3O5
chebi:108666				1-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-fluorophenyl)urea		C30H41FN4O4	COSGGAMFLVSIQD-PBDKAQRYSA-N	InChI=1S/C30H41FN4O4/c1-20-16-35(21(2)19-36)29(37)25-10-7-11-26(33-30(38)32-24-14-12-23(31)13-15-24)28(25)39-27(20)18-34(3)17-22-8-5-4-6-9-22/h7,10-15,20-22,27,36H,4-6,8-9,16-19H2,1-3H3,(H2,32,33,38)/t20-,21+,27-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	540.670				lincs	LSM-20065;	;formula	C30H41FN4O4
chebi:67912				rel-2alpha,3alpha,19alpha,23-tetrahydroxyolean-12-en-28-oic acid		CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(O)=O	C30H48O6	rel-(2alpha,3alpha,19alpha)-2,3,19,23-tetrahydroxyolean-12-en-28-oic acid	InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22-,23+,26+,27+,28-,29-,30+/m1/s1	IFIQVSCCFRXSJV-OUKLVGNVSA-N	504.69850		chebi:35868		pmid	21384845;	;formula	C30H48O6
chebi:3948				cucurbitacin J		(4R,9beta,16alpha,24R)-2,16,20,24,25-pentahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5-diene-1,11,22-trione	532.66560	CC(C)(O)[C@H](O)CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	InChI=1S/C30H44O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,11,16,18-20,23,31-33,37-38H,10,12-14H2,1-8H3/t16-,18-,19+,20-,23+,27+,28-,29+,30+/m1/s1	FBGLZDYMEULGSX-CQPOVTOMSA-N	C30H44O8				kegg	C08801;	;formula	C30H44O8;	;lipid_maps_instance	LMST01010111;	;cas	5979-41-9;	;reaxys	9104858;	;knapsack	C00003690
chebi:91021				S-propyl propanethiosulfinate		S-Propyl 1-propanesulfinothioate	CCCS(SCCC)=O	C6H14OS2	166.307	1-Propanesulfinothioic acid, S-propyl ester	S-propyl propane-1-thiosulfinate	propyl propylthiosulfinate	InChI=1S/C6H14OS2/c1-3-5-8-9(7)6-4-2/h3-6H2,1-2H3	XPRZAEWSYWTDSQ-UHFFFAOYSA-N	propyl propanethiosulfinate	dipropyl thiosulfinate	S-propyl propane-1-sulfinothioate				hmdb	HMDB34394;	;formula	C6H14OS2;	;cas	1948-52-3;	;patent	US2010035984	EP2110128;	;reaxys	1098798;	;pmid	21445384	26661932	10820136
chebi:71001				6-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]benzene-1,2,4-triol		6-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]benzene-1,2,4-triol	InChI=1S/C23H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(24)19-22(25)23(20)26/h6-7,9-10,18-19,24-26H,2-5,8,11-17H2,1H3/b7-6-,10-9-	C23H36O3	360.53010	KNKDNJICGOOILC-HZJYTTRNSA-N	CCCCC\\C=C/C\\C=C/CCCCCCCc1cc(O)cc(O)c1O				formula	C23H36O3
chebi:46991				4-amino-4-deoxy-L-arabinopyranose		C5H11NO4	OEVMNXDFKAZCIM-HWQSCIPKSA-N	N[C@H]1COC(O)[C@H](O)[C@H]1O	149.14518	InChI=1S/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/t2-,3-,4+,5?/m0/s1	4-amino-4-deoxy-L-arabinopyranose		chebi:46990		formula	C5H11NO4
chebi:130193				1-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		KULYSGMCKHFPFK-YZVOILCLSA-N	InChI=1S/C21H34N4O4/c1-13(2)22-21(28)23-16-7-8-18-17(9-16)20(27)25(15(4)12-26)10-14(3)19(29-18)11-24(5)6/h7-9,13-15,19,26H,10-12H2,1-6H3,(H2,22,23,28)/t14-,15-,19+/m0/s1	C21H34N4O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C)[C@@H](C)CO	406.520		chebi:35618		lincs	LSM-41742;	;formula	C21H34N4O4
chebi:36756				farnesane		2,6,10-trimethyldodecane	YFHFHLSMISYUAQ-UHFFFAOYSA-N	Farnesan	CCC(C)CCCC(C)CCCC(C)C	farnesane	212.41458	InChI=1S/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3	C15H32		chebi:18310		cas	3891-98-3;	;formula	C15H32;	;lipid_maps_instance	LMPR0103010000;	;beilstein	1719672;	;patent	US7399323	US2008098645;	;reaxys	1719672;	;metacyc	CPD-8764
chebi:85346				N(3)-fumaroyl-(S)-2,3-diaminopropanoic acid		InChI=1S/C7H10N2O5/c8-4(7(13)14)3-9-5(10)1-2-6(11)12/h1-2,4H,3,8H2,(H,9,10)(H,11,12)(H,13,14)/b2-1+/t4-/m0/s1	N(3)-fumaroyl-L-2,3-diaminopropanoic acid	202.16470	N[C@@H](CNC(=O)\\C=C\\C(O)=O)C(O)=O	C7H10N2O5	FYPSRFSOOLJBNE-QPHDTYRISA-N	(2E)-4-{[(2S)-2-amino-2-carboxyethyl]amino}-4-oxobut-2-enoic acid		chebi:51751	chebi:83822	chebi:35735		metacyc	CPD0-1237;	;formula	C7H10N2O5;	;pmid	19807062
chebi:10280				(E,E)-alpha-farnesene		(3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene	CC(C)=CCC\\C(C)=C\\C\\C=C(/C)C=C	(E,E)-alpha-farnesene	CXENHBSYCFFKJS-VDQVFBMKSA-N	(3E,6E)-alpha-farnesene	InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+	C15H24	204.35106		chebi:39236		cas	502-61-4;	;beilstein	1840984;	;kegg	C09665;	;knapsack	C00003130;	;formula	C15H24
chebi:78204				monoalkylglycerophosphoethanolamine zwitterion		monoalkylglycerophosphoethanolamine	[NH3+]CCOP([O-])(=O)OCC(CO[*])O[*]	C5H12NO6PR2		chebi:64611	chebi:72823		formula	C5H12NO6PR2
chebi:57520				D-octopine dizwitterion		246.26360	D-octopine	C9H18N4O4	InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1	C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O	IMXSCCDUAFEIOE-RITPCOANSA-N	(2S)-5-{[amino(iminio)methyl]amino}-2-{[(1R)-1-carboxylatoethyl]ammonio}pentanoate	(2S)-5-{[amino(iminiumyl)methyl]amino}-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate		chebi:59871		metacyc	CPD-309;	;formula	C9H18N4O4
chebi:116624				3-(3-chloro-4-methoxyphenyl)-1-(2-methoxyethyl)-1-(1-propan-2-yl-4-piperidinyl)thiourea		CC(C)N1CCC(CC1)N(CCOC)C(=S)NC2=CC(=C(C=C2)OC)Cl	399.980	SRTTYBAVYDRRIC-UHFFFAOYSA-N	C19H30ClN3O2S	InChI=1S/C19H30ClN3O2S/c1-14(2)22-9-7-16(8-10-22)23(11-12-24-3)19(26)21-15-5-6-18(25-4)17(20)13-15/h5-6,13-14,16H,7-12H2,1-4H3,(H,21,26)				lincs	LSM-28079;	;formula	C19H30ClN3O2S
chebi:109779				3-phenyl-2-propan-2-yl[1]benzopyrano[2,3-d]pyrimidine-4,5-dione		332.353	CC(C)C1=NC2=C(C(=O)C3=CC=CC=C3O2)C(=O)N1C4=CC=CC=C4	FIKKMCDXXDNJBD-UHFFFAOYSA-N	C20H16N2O3	InChI=1S/C20H16N2O3/c1-12(2)18-21-19-16(17(23)14-10-6-7-11-15(14)25-19)20(24)22(18)13-8-4-3-5-9-13/h3-12H,1-2H3				lincs	LSM-21207;	;formula	C20H16N2O3
chebi:129022				3-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-(1-oxo-2-phenylethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile		MZHQLKQQZJHEDF-TWLDFKIOSA-N	C30H31N3O2	465.587	C1CCN2[C@@H](CN(C1)C(=O)CC3=CC=CC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	InChI=1S/C30H31N3O2/c31-19-23-9-6-10-26(17-23)24-11-13-25(14-12-24)30-27-20-32(15-4-5-16-33(27)28(30)21-34)29(35)18-22-7-2-1-3-8-22/h1-3,6-14,17,27-28,30,34H,4-5,15-16,18,20-21H2/t27-,28-,30+/m0/s1		chebi:18379		lincs	LSM-40574;	;formula	C30H31N3O2
chebi:62351				beta-D-GalpNAc-(1->2)-beta-D-Galp		C14H25NO11	InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)6(3-17)25-14(7)26-12-11(22)9(20)5(2-16)24-13(12)23/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10-,11+,12-,13-,14+/m1/s1	N-acetyl-beta-D-galactosaminyl-(1->2)-beta-D-galactose	383.34840	KGSIOYQZUFTKHO-MPKIPPTDSA-N	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->2)-beta-D-galactopyranose	2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->2)-beta-D-galactopyranose	2-O-(2-acetamido-2-deoxy-beta-D-galactopyranosyl)-beta-D-galactopyranose	betaGalNAc(1->2)betaGal	beta-D-GalNAc-(1->2)-beta-D-Gal	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O				pmid	7521740;	;formula	C14H25NO11
chebi:85683				diacylglycerol 30:0		540.8583	C33H64O5	[*]OCC(CO[*])O[*]	diacylglycerol (30:0)		chebi:18035		formula	C33H64O5
chebi:111325				2-[[2-(2,4-dichlorophenoxy)-1-oxopropyl]hydrazo]-N-(4-methoxyphenyl)-2-oxoacetamide		CC(C(=O)NNC(=O)C(=O)NC1=CC=C(C=C1)OC)OC2=C(C=C(C=C2)Cl)Cl	426.251	C18H17Cl2N3O5	InChI=1S/C18H17Cl2N3O5/c1-10(28-15-8-3-11(19)9-14(15)20)16(24)22-23-18(26)17(25)21-12-4-6-13(27-2)7-5-12/h3-10H,1-2H3,(H,21,25)(H,22,24)(H,23,26)	QOOYHJLOLPKPKP-UHFFFAOYSA-N		chebi:22475		lincs	LSM-22781;	;formula	C18H17Cl2N3O5
chebi:86441				(2E)-pentenoyl-CoA		CC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C26H42N7O17P3S	(2E)-pentenoyl-coenzyme A	(2E)-pent-2-enoyl-coenzyme A	849.63500	GJSFKOVNQYGUGN-JQVZGLFNSA-N	InChI=1S/C26H42N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h5-6,13-15,19-21,25,36-37H,4,7-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/b6-5+/t15-,19-,20-,21+,25-/m1/s1	(2E)-pent-2-enoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-pent-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}		chebi:27962		formula	C26H42N7O17P3S
chebi:103099				2-[(3S,6aR,8S,10aR)-1-(4-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide		NJKGITFUOGWCFU-MMKMLUHNSA-N	CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2S(=O)(=O)C3=CC=C(C=C3)Cl)O	C22H34ClN3O6S	InChI=1S/C22H34ClN3O6S/c1-25(2)11-3-10-24-22(28)12-18-6-9-20-21(32-18)15-31-14-17(27)13-26(20)33(29,30)19-7-4-16(23)5-8-19/h4-5,7-8,17-18,20-21,27H,3,6,9-15H2,1-2H3,(H,24,28)/t17-,18-,20+,21-/m0/s1	504.042		chebi:35358		lincs	LSM-14444;	;formula	C22H34ClN3O6S
chebi:50120				1,3-thiazolidine		InChI=1S/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2	89.15900	1,3-thiazolidine	C1CSCN1	1-thia-3-azacyclopentane	tetrahydrothiazole	C3H7NS	OGYGFUAIIOPWQD-UHFFFAOYSA-N	thiazolidine				cas	504-78-9;	;beilstein	102469;	;gmelin	2171;	;formula	C3H7NS
chebi:95335				LSM-6701		C28H36N12O2	AZSQSUWXVPHQLM-WTDCLKBOSA-N	InChI=1S/2C14H18N6O/c2*15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h2*1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t2*8-,10+/m11/s1	572.666	C1CC1NC2=NC(=NC3=C2N=CN3[C@@H]4C[C@@H](C=C4)CO)N.C1CC1NC2=NC(=NC3=C2N=CN3[C@@H]4C[C@@H](C=C4)CO)N				lincs	LSM-6701;	;formula	C28H36N12O2
chebi:82209				Methiuron		CN(C)C(=S)Nc1cccc(C)c1	C10H14N2S	InChI=1S/C10H14N2S/c1-8-5-4-6-9(7-8)11-10(13)12(2)3/h4-7H,1-3H3,(H,11,13)	194.29700	MMCJEAKINANSOL-UHFFFAOYSA-N				cas	21540-35-2;	;kegg	C19086;	;formula	C10H14N2S
chebi:96808				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcyclohexanecarboxamide		C23H39N5O4	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3CCCCC3)N=N2)[C@H](C)CO	449.588	InChI=1S/C23H39N5O4/c1-17-12-28(18(2)15-29)22(30)10-7-11-27-13-20(24-25-27)16-32-21(17)14-26(3)23(31)19-8-5-4-6-9-19/h13,17-19,21,29H,4-12,14-16H2,1-3H3/t17-,18+,21-/m0/s1	AHKBAATWJXKTGZ-UEXGIBASSA-N		chebi:24995		lincs	LSM-8187;	;formula	C23H39N5O4
chebi:96059				LSM-7438		487.614	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)CC3=CN=CC=C3)C)[C@@H](C)CO	InChI=1S/C25H33N3O5S/c1-5-7-20-9-10-24-22(12-20)33-23(18(2)15-28(19(3)17-29)34(24,31)32)16-27(4)25(30)13-21-8-6-11-26-14-21/h5-12,14,18-19,23,29H,13,15-17H2,1-4H3/t18-,19-,23+/m0/s1	JSQMQZOUAVKGAV-SFYKDHMMSA-N	C25H33N3O5S				lincs	LSM-7438;	;formula	C25H33N3O5S
chebi:62920		chebi:78071		icosatetraenoate		C20H31O2	eicosatetranoic acid anion	eicosatetranoates	[O-]C([*])=O	303.45894	eicosatetraenoate	eicosatetranoic acid anions	icosatetranoate	icosatetranoic acid anions	icosatetranoates	icosatetranoic acid anion		chebi:76567	chebi:57560		formula	C20H31O2	303.45894
chebi:84170				4-hydroxy-6-nonadecylpyran-2-one		arachidoyl triketide pyrone	4-hydroxy-6-nonadecyl-2H-pyran-2-one	CCCCCCCCCCCCCCCCCCCc1cc(O)cc(=O)o1	InChI=1S/C24H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-22(25)21-24(26)27-23/h20-21,25H,2-19H2,1H3	C24H42O3	YIANZBYTXWNKKM-UHFFFAOYSA-N	378.58850		chebi:75885		reaxys	21148606;	;formula	C24H42O3;	;pmid	12941968
chebi:102979				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		501.575	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5	InChI=1S/C29H31N3O5/c1-18(20-5-3-2-4-6-20)31-28(35)16-22-15-24-23-14-21(32-27(34)13-19-9-11-30-12-10-19)7-8-25(23)37-29(24)26(17-33)36-22/h2-12,14,18,22,24,26,29,33H,13,15-17H2,1H3,(H,31,35)(H,32,34)/t18-,22+,24-,26-,29+/m0/s1	XWECZACFMCVSEP-BLOQNXOGSA-N	C29H31N3O5				lincs	LSM-14325;	;formula	C29H31N3O5
chebi:59842				(R)-doxapram		378.50720	C24H30N2O2	(4R)-1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one	XFDJYSQDBULQSI-QFIPXVFZSA-N	InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3/t22-/m0/s1	CCN1C[C@H](CCN2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1		chebi:681848		formula	C24H30N2O2
chebi:123696				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		GJSCVGWEXUPFQW-ARGWCVDVSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CNC)[C@H](C)CO	459.540	InChI=1S/C23H33N5O5/c1-13-11-28(14(2)12-29)21(30)9-17-8-18(6-7-19(17)32-20(13)10-24-5)25-23(31)26-22-15(3)27-33-16(22)4/h6-8,13-14,20,24,29H,9-12H2,1-5H3,(H2,25,26,31)/t13-,14-,20-/m1/s1	C23H33N5O5		chebi:35618		lincs	LSM-35138;	;formula	C23H33N5O5
chebi:58868				3,7-dideoxy-D-threo-hepto-2,6-diuolosonate		InChI=1S/C7H10O6/c1-3(8)6(11)4(9)2-5(10)7(12)13/h4,6,9,11H,2H2,1H3,(H,12,13)/p-1/t4-,6-/m1/s1	189.14280	(4R,5S)-4,5-dihydroxy-2,6-dioxoheptanoate	JBJFMONKIKZMPK-INEUFUBQSA-M	3,7-dideoxy-D-threo-hepto-2,6-diuolosonate	C7H9O6	CC(=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O		chebi:35979		formula	C7H9O6
chebi:63774				1,2-dipalmitoyl-3-beta-D-galactosyl-sn-glycerol		1,2-dihexadecanoyl-3-beta-D-galactosyl-sn-glycerol	InChI=1S/C41H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-42,45-47H,3-33H2,1-2H3/t34-,35-,38+,39+,40-,41-/m1/s1	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	C41H78O10	1,2-di-O-hexadecanoyl-3-O-(beta-D-galactopyranosyl)-sn-glycerol	1,2-di-O-hexadecanoyl-3-O-(beta-D-galactosyl)-sn-glycerol	DFUALJIUMYYHRG-WVRBFPGBSA-N	(2S)-3-(beta-D-galactopyranosyloxy)propane-1,2-diyl dihexadecanoate	1,2-di-O-palmitoyl-3-O-(beta-D-galactosyl)-sn-glycerol	3-O-beta-D-Galp-1,2-di-O-Pal-sn-GRO	731.05200	1,2-di-O-palmitoyl-3-O-(beta-D-galactopyranosyl)-sn-glycerol		chebi:17615		reaxys	1633071;	;formula	C41H78O10;	;pmid	21601180
chebi:35424				2-acetamidofluorene N-sulfate		319.33346	N-(sulfoxy)-2-fluorenylacetamide	InChI=1S/C15H13NO5S/c1-10(17)16(21-22(18,19)20)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,18,19,20)	C15H13NO5S	VAQHXJKAFOKQTD-UHFFFAOYSA-N	N-sulfonyloxy-2-acetylaminofluorene	2-acetylaminofluorene-N-sulfate	2-acetylaminofluorene N-sulfate	CC(=O)N(OS(O)(=O)=O)c1ccc-2c(Cc3ccccc-23)c1	N-(9H-fluoren-2-yl)-N-acetylhydroxylamine-O-sulfonic acid	N-(9H-fluoren-2-yl)-N-(sulfooxy)acetamide		chebi:38025		cas	16808-85-8;	;beilstein	6874094;	;formula	C15H13NO5S
chebi:82000				Prechromomycin B		HCTADUCAPFYREF-SZDMLHSYSA-N	InChI=1S/C53H72O24/c1-18-29(73-34-14-30(43(58)21(4)69-34)74-33-13-28(55)42(57)20(3)68-33)12-26-10-25-11-27-48(67-9)47(62)38(19(2)54)50(64)53(27,51(65)40(25)46(61)39(26)41(18)56)77-36-16-32(45(60)23(6)71-36)75-35-15-31(44(59)22(5)70-35)76-37-17-52(8,66)49(63)24(7)72-37/h10,12,20-24,27-28,30-37,42-45,48-49,55-63,66H,11,13-17H2,1-9H3/t20-,21-,22-,23-,24+,27+,28-,30-,31-,32-,33-,34+,35+,36+,37+,42+,43+,44-,45-,48+,49+,52+,53-/m1/s1	1093.12440	CO[C@H]1[C@@H]2Cc3cc4cc(O[C@H]5C[C@@H](O[C@@H]6C[C@@H](O)[C@@H](O)[C@@H](C)O6)[C@@H](O)[C@@H](C)O5)c(C)c(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@@H](O)[C@H](C)O4)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1O	C53H72O24				kegg	C18839;	;formula	C53H72O24
chebi:118229				N-[(2S,3R,6S)-6-(2-anilino-2-oxoethyl)-2-(hydroxymethyl)-3-oxanyl]cyclopropanecarboxamide		C18H24N2O4	332.395	C1C[C@H]([C@H](O[C@@H]1CC(=O)NC2=CC=CC=C2)CO)NC(=O)C3CC3	SOYBDXBXTZOLGY-ARFHVFGLSA-N	InChI=1S/C18H24N2O4/c21-11-16-15(20-18(23)12-6-7-12)9-8-14(24-16)10-17(22)19-13-4-2-1-3-5-13/h1-5,12,14-16,21H,6-11H2,(H,19,22)(H,20,23)/t14-,15+,16+/m0/s1				lincs	LSM-29678;	;formula	C18H24N2O4
chebi:119386				LSM-30835		531.644	InChI=1S/C31H37N3O5/c1-21-17-34(22(2)19-35)30(36)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-39-29(21)18-33(3)31(37)32-24-13-15-25(38-4)16-14-24/h5-16,21-22,29,35H,17-20H2,1-4H3,(H,32,37)/t21-,22+,29+/m1/s1	ULNLJDUAQDCMRA-BXOOBUKZSA-N	C31H37N3O5	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO				lincs	LSM-30835;	;formula	C31H37N3O5
chebi:95431				N-(2-aminophenyl)-4-[[[(2R,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		InChI=1S/C32H41N5O4/c1-21-17-37(22(2)20-38)32(40)26-16-25(35(3)4)14-15-29(26)41-30(21)19-36(5)18-23-10-12-24(13-11-23)31(39)34-28-9-7-6-8-27(28)33/h6-16,21-22,30,38H,17-20,33H2,1-5H3,(H,34,39)/t21-,22-,30+/m1/s1	559.700	C32H41N5O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@H](C)CO	QVMJLFZOFFUGMH-WOGZVKCMSA-N		chebi:22702		lincs	LSM-6810;	;formula	C32H41N5O4
chebi:9198				Sophoramine		244.333	Sophoramine	C15H20N2O	O=c1cccc2[C@H]3CCCN4CCC[C@@H](Cn12)[C@@H]34	InChI=1S/C15H20N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6-7,11-12,15H,2-5,8-10H2/t11-,12+,15-/m0/s1	MMCQRJPAMIHLQX-ZOWXZIJZSA-N				cas	6882-66-2;	;kegg	C10782;	;knapsack	C00002235;	;formula	C15H20N2O
chebi:79484				1alpha,5alpha-Dimercaptoandrostane-3alpha,17beta-diol		356.58600	C[C@]12CC[C@H]3[C@@H](CC[C@@]4(S)C[C@H](O)C[C@H](S)[C@]34C)[C@@H]1CC[C@@H]2O	C19H32O2S2	KIBKUPGGOWPDIJ-WEGHJKGXSA-N	InChI=1S/C19H32O2S2/c1-17-7-6-14-12(13(17)3-4-15(17)21)5-8-19(23)10-11(20)9-16(22)18(14,19)2/h11-16,20-23H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,16+,17+,18+,19-/m1/s1				kegg	C14960;	;formula	C19H32O2S2
chebi:28586		chebi:22764	chebi:10371		verbascose		D-verbascose	FLUADVWHMHPUCG-SWPIJASHSA-N	beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf	C30H52O26	beta-D-Fructofuranosyl O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-alpha-D-glucopyranoside	828.71830	InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25+,26+,27+,28+,29-,30+/m1/s1	beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside	OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](O[C@]5(CO)O[C@H](CO)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O				kegg	C08252	G00564;	;formula	C30H52O26;	;cas	546-62-3;	;reaxys	77323;	;metacyc	CPD-8065;	;knapsack	C00001154;	;pmid	11675396	22608234
chebi:110362				2-[(1R,3S,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		APWJOJJCKFYHHM-RXDHMRHRSA-N	InChI=1S/C27H32ClN3O5/c28-17-7-5-16(6-8-17)14-29-25(33)13-20-12-22-21-11-19(31-27(34)30-18-3-1-2-4-18)9-10-23(21)36-26(22)24(15-32)35-20/h5-11,18,20,22,24,26,32H,1-4,12-15H2,(H,29,33)(H2,30,31,34)/t20-,22+,24+,26-/m0/s1	C27H32ClN3O5	C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	514.014				lincs	LSM-21811;	;formula	C27H32ClN3O5
chebi:89071				PG(16:1(9Z)/20:3(5Z,8Z,11Z))		771.014	PG(16:1n7/20:3n9)	VWDLPQNBLHJJIU-OILVUHFKSA-N	InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h14,16-18,20,22,26,28,39-40,43-44H,3-13,15,19,21,23-25,27,29-38H2,1-2H3,(H,47,48)/b16-14-,18-17-,22-20-,28-26-/t39-,40+/m0/s1	GPG(16:1w7/20:3w9)	GPG(36:4)	C42H75O10P	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	Phosphatidylglycerol(16:1w7/20:3w9)	GPG(16:1/20:3)	Phosphatidylglycerol(16:1n7/20:3n9)	PG(16:1w7/20:3w9)	PG(36:4)	Phosphatidylglycerol(16:1/20:3)	Phosphatidylglycerol(36:4)	GPG(16:1n7/20:3n9)	1-Palmitoleoyl-2-meadoyl-sn-glycero-3-phosphoglycerol	[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic acid	1-(9Z-Hexadecenoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-glycerol)	PG(16:1/20:3)		chebi:17517		hmdb	HMDB10593;	;pmid	20671299;	;formula	C42H75O10P
chebi:31231				Arachidonoyl dopamine		Arachidonoyl dopamine	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCCc1ccc(O)c(O)c1	InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/b7-6-,10-9-,13-12-,16-15-	C28H41NO3	MVVPIAAVGAWJNQ-DOFZRALJSA-N	439.631		chebi:29348		kegg	C12271;	;formula	C28H41NO3
chebi:37070				2-methylbutyric acid		2-methylbutanoic acid	alpha-methylbutyric acid	2-methylbutyric acid	2-Methylbutyric acid	InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)	butane-2-carboxylic acid	102.13170	methylethylacetic acid	C5H10O2	WLAMNBDJUVNPJU-UHFFFAOYSA-N	ethylmethylacetic acid	2-methybutyric acid	alpha-methyl butyric acid	CCC(C)C(O)=O		chebi:38653		beilstein	1098537;	;kegg	C18319;	;hmdb	HMDB02176;	;formula	C5H10O2;	;lipid_maps_instance	LMFA01020072;	;cas	116-53-0;	;drugbank	DB03741;	;pmid	22202876	16751541	3372640	15615815	18828792;	;reaxys	1098537
chebi:104935				4-acetamido-N-[4-[2,5-dimethyl-1-(phenylmethyl)-3-pyrrolyl]-2-thiazolyl]benzamide		InChI=1S/C25H24N4O2S/c1-16-13-22(17(2)29(16)14-19-7-5-4-6-8-19)23-15-32-25(27-23)28-24(31)20-9-11-21(12-10-20)26-18(3)30/h4-13,15H,14H2,1-3H3,(H,26,30)(H,27,28,31)	C25H24N4O2S	CC1=CC(=C(N1CC2=CC=CC=C2)C)C3=CSC(=N3)NC(=O)C4=CC=C(C=C4)NC(=O)C	444.551	PIITVCCJJWAOHX-UHFFFAOYSA-N		chebi:48470		lincs	LSM-16298;	;formula	C25H24N4O2S
chebi:87708				(S)-prasugrel hydrochloride		JALHGCPDPSNJNY-FYZYNONXSA-N	InChI=1S/C20H20FNO3S.ClH/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21;/h2-5,10,13,19H,6-9,11H2,1H3;1H/t19-;/m0./s1	5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate hydrochloride	C20H21ClFNO3S	409.904	2-(acetyloxy)-5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium chloride	Cl.N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@@H](C3=C(C=CC=C3)F)C(=O)C4CC4				formula	C20H21ClFNO3S
chebi:91054				phosphatidylethanolamine 40:7 zwitterion		C45H76NO8P	PE 40:7 zwitterion	PE(40:7) zwitterion	789.5309	[C@@H](COC(=O)*)(COP(OCC[NH3+])(=O)[O-])OC(=O)*	phosphatidylethanolamine(40:7) zwitterion		chebi:64612		formula	C45H76NO8P
chebi:49706		chebi:49705	chebi:29220		perchlorate		ClO4	[ClO4](-)	99.45030	PERCHLORATE ION	VLTRZXGMWDSKGL-UHFFFAOYSA-M	Chlorat(VII)	tetraoxidochlorate(1-)	Perchlorat	perchlorate	InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1	[O-]Cl(=O)(=O)=O	tetraoxochlorate(VII)	ClO4(-)	tetraoxochlorate(1-)				pdbechem	LCP;	;formula	ClO4	99.45030;	;gmelin	2136;	;cas	14797-73-0;	;drugbank	DB03138;	;molbase	1883
chebi:53646				hydroxysugiresinol		4-[(2R)-3,4,5,6-tetrahydro-5alpha-hydroxy-2-(4-hydroxyphenyl)-2H-pyran-4beta-yl]-1,2-benzenediol	sequirin B	sequirin-B	C17H18O5	O[C@@H]1CO[C@H](C[C@H]1c1ccc(O)c(O)c1)c1ccc(O)cc1	(1R)-1,5-anhydro-2,3-dideoxy-3-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-D-threo-pentitol	KTBMETYOQLNVNV-IAOVAPTHSA-N	InChI=1S/C17H18O5/c18-12-4-1-10(2-5-12)17-8-13(16(21)9-22-17)11-3-6-14(19)15(20)7-11/h1-7,13,16-21H,8-9H2/t13-,16+,17+/m0/s1	302.32180				beilstein	7272673;	;pmid	11684179;	;formula	C17H18O5;	;reaxys	7272673
chebi:72068				phosphatidylserine 36:4(1-)		PS 36:4	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	C42H73NO10P	phosphatidylserine(36:4)	783.0035	PS(36:4)		chebi:57262		formula	C42H73NO10P
chebi:114548				N-(3-chlorophenyl)-1-ethyl-5-methyl-4-pyrazolecarboxamide		263.723	CCN1C(=C(C=N1)C(=O)NC2=CC(=CC=C2)Cl)C	InChI=1S/C13H14ClN3O/c1-3-17-9(2)12(8-15-17)13(18)16-11-6-4-5-10(14)7-11/h4-8H,3H2,1-2H3,(H,16,18)	RBROYMGARYVJQW-UHFFFAOYSA-N	C13H14ClN3O				lincs	LSM-26009;	;formula	C13H14ClN3O
chebi:53724				poly(chloroprene) macromolecule		Poly(2-chloro-1,3-butadiene)	poly(2-chloro-1,3-butadiene)	trans-1,4-Polychloroprene	2-Chloro-1,3-butadiene polymer	neoprene	Poly(2-chlorobutadiene)	(C4H5Cl)n	poly[(2Z)-2-chlorobut-2-ene-1,4-diyl]	polychloroprene	1,4-cis-Poly(chloropene)	poly(chloroprene)				cas	9010-98-4;	;kegg	C19502;	;formula	(C4H5Cl)n
chebi:52416				4-methylenecyclohexa-2,5-dienimine		105.13720	UTRDMNMBFXKKFY-UHFFFAOYSA-N	4-methylenecyclohexa-2,5-dienylideneamine	C=C1C=CC(=N)C=C1	4-methylene-2,5-cyclohexadien-1-imine	4-methylidenecyclohexa-2,5-dien-1-imine	InChI=1S/C7H7N/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H2	C7H7N		chebi:52414		beilstein	10528929;	;formula	C7H7N
chebi:81885				UWM6		NNTVQEYUUGBASA-MSYFUGIWSA-N	InChI=1S/C19H18O6/c1-18(24)6-13(22)16-10-5-9-3-2-4-11(20)14(9)17(23)15(10)12(21)7-19(16,25)8-18/h2-5,16,20,23-25H,6-8H2,1H3/t16?,18-,19-/m0/s1	C[C@]1(O)CC(=O)C2c3cc4cccc(O)c4c(O)c3C(=O)C[C@]2(O)C1	C19H18O6	342.34260				kegg	C18678;	;formula	C19H18O6
chebi:33567		chebi:23056	chebi:3468		catecholamine		catecholamines	151.163	C8H9NO2R2	Catecholamine				kegg	C02012;	;formula	C8H9NO2R2
chebi:26145				piperideine		tetrahydropyridine	C5H9N				formula	C5H9N
chebi:43277				(3S)-4-\{[4-(but-2-ynyloxy)phenyl]sulfonyl\}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide		(3S)-4-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide	398.49906	(3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE	C17H22N2O5S2		chebi:35358	chebi:24650		pdbechem	IH6;	;formula	C17H22N2O5S2
chebi:87704				3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-)		C48H74N7O20P3S	QWTJBRPOHKIMDT-MVFHLHSISA-J	3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA	3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-coenzyme A(4-)	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(C)C(CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[H])=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	1194.125	InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26?,27+,28-,29-,30+,31+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1		chebi:131622		formula	C48H74N7O20P3S
chebi:70923				N-tetracosenoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		C46H91N2O6P	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	15-methyl-N-tetracosenoylhexadecasphing-4-enine-1-phosphocholine		chebi:70775		formula	C46H91N2O6P
chebi:122195				2-[(2-methoxyanilino)methylidene]-3-methyl-1-oxo-4-pyrido[1,2-a]benzimidazolecarbonitrile		CC1=C(C2=NC3=CC=CC=C3N2C(=O)C1=CNC4=CC=CC=C4OC)C#N	ZJWDFNVKHZCNDO-UHFFFAOYSA-N	C21H16N4O2	InChI=1S/C21H16N4O2/c1-13-14(11-22)20-24-16-7-3-5-9-18(16)25(20)21(26)15(13)12-23-17-8-4-6-10-19(17)27-2/h3-10,12,23H,1-2H3	356.378				lincs	LSM-33638;	;formula	C21H16N4O2
chebi:119967				4-[2,2-bis(1-phenyl-5-tetrazolyl)ethenyl]-N,N-dimethylaniline		CN(C)C1=CC=C(C=C1)C=C(C2=NN=NN2C3=CC=CC=C3)C4=NN=NN4C5=CC=CC=C5	InChI=1S/C24H21N9/c1-31(2)19-15-13-18(14-16-19)17-22(23-25-27-29-32(23)20-9-5-3-6-10-20)24-26-28-30-33(24)21-11-7-4-8-12-21/h3-17H,1-2H3	C24H21N9	GWPVLAMALAXBBS-UHFFFAOYSA-N	435.485				lincs	LSM-31410;	;formula	C24H21N9
chebi:103758				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		InChI=1S/C28H27F3N4O5/c29-28(30,31)16-4-6-17(7-5-16)34-27(38)35-18-8-9-23-21(11-18)22-12-20(39-24(15-36)26(22)40-23)13-25(37)33-14-19-3-1-2-10-32-19/h1-11,20,22,24,26,36H,12-15H2,(H,33,37)(H2,34,35,38)/t20-,22+,24+,26-/m1/s1	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC=CC=N5	C28H27F3N4O5	NNNMMCMDOXLHLD-GRTAZNFBSA-N	556.534				lincs	LSM-15102;	;formula	C28H27F3N4O5
chebi:108742				1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CN(C)CC5=CC=C(C=C5)OC)[C@@H](C)CO	InChI=1S/C33H40N4O7/c1-21-16-37(22(2)19-38)32(39)14-24-13-25(34-33(40)35-26-8-12-29-30(15-26)43-20-42-29)7-11-28(24)44-31(21)18-36(3)17-23-5-9-27(41-4)10-6-23/h5-13,15,21-22,31,38H,14,16-20H2,1-4H3,(H2,34,35,40)/t21-,22+,31+/m1/s1	604.695	VJXHRMPDQSPMOP-XASJVRKQSA-N	C33H40N4O7				lincs	LSM-20141;	;formula	C33H40N4O7
chebi:49077				2-hydroxymethylglutaric acid		162.14060	2-(hydroxymethyl)pentanedioic acid	XPQIPNORJZZYPV-UHFFFAOYSA-N	InChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)	C6H10O5	OCC(CCC(O)=O)C(O)=O		chebi:35692		kegg	C16390;	;formula	C6H10O5
chebi:91044				phosphatidylinositol 31:1(1-)		phosphatidylinositol(31:1)	phosphatidylinositol 31:1	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(*)=O)(=O)[O-])O	PI 31:1	PI(31:1)	793.486708	C40H74O13P		chebi:57880		formula	C40H74O13P
chebi:38567				(3R,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid		411.46598	InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19+/m0/s1	CC(C)n1c(\\C=C\\[C@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12	FJLGEFLZQAZZCD-FUTHQCHMSA-N	(3R,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid	(3R,5R,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid	C24H26FNO4		chebi:38562		formula	C24H26FNO4
chebi:65557				callophycoic acid A		487.46900	InChI=1S/C27H35BrO3/c1-18(2)7-5-8-19(3)9-6-14-27(4)23-16-22-15-20(26(29)30)10-12-24(22)31-17-21(23)11-13-25(27)28/h7,9-12,15,23,25H,5-6,8,13-14,16-17H2,1-4H3,(H,29,30)/b19-9+/t23-,25+,27+/m1/s1	[H][C@@]12Cc3cc(ccc3OCC1=CC[C@H](Br)[C@@]2(C)CC\\C=C(/C)CCC=C(C)C)C(O)=O	(9S,10S,10aR)-9-bromo-10-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-10-methyl-6,8,9,10,10a,11-hexahydrodibenzo[b,e]oxepine-2-carboxylic acid	C27H35BrO3	UWOQPCLHJDMFFV-FXSXARLRSA-N		chebi:22723	chebi:37407		chemspider	23076452;	;reaxys	11167771;	;formula	C27H35BrO3;	;pmid	17715978
chebi:34876				N-Phenyl-1-naphthylamine		N-Phenyl-1-naphthylamine	InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H	XQVWYOYUZDUNRW-UHFFFAOYSA-N	C16H13N	219.282	N(c1ccccc1)c1cccc2ccccc12				cas	90-30-2;	;kegg	C14405;	;formula	C16H13N
chebi:103806				N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C29H42N4O5	FBKKOHUHBUWDTB-RYBWSMFQSA-N	526.669	InChI=1S/C29H42N4O5/c1-20-17-33(21(2)19-34)29(36)25-16-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)38-22(3)8-6-7-15-37-27(20)18-32(4)5/h9-14,16,20-22,27,34H,6-8,15,17-19H2,1-5H3,(H,31,35)/t20-,21+,22-,27+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-15150;	;formula	C29H42N4O5
chebi:5397				glucobrassicanapin(1-)		4-pentenylglucosinolate	XMJFVIGTHMOGNZ-AHMUMSBHSA-M	386.421	InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/p-1/b13-8-/t7-,9-,10+,11-,12+/m1/s1	1-S-[(1Z)-N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose	C12H20NO9S2	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/CCCC=C	pent-4-enylglucosinolate		chebi:36451		cas	19041-10-2;	;beilstein	5161206;	;kegg	C08403;	;reaxys	5161206;	;formula	C12H20NO9S2
chebi:67965				hopane-6beta,7beta,22-triol		460.73210	InChI=1S/C30H52O3/c1-25(2)14-9-15-28(6)21-11-10-20-27(5)16-12-18(26(3,4)33)19(27)13-17-29(20,7)30(21,8)24(32)22(31)23(25)28/h18-24,31-33H,9-17H2,1-8H3/t18-,19-,20+,21+,22-,23-,24-,27-,28+,29+,30-/m0/s1	C30H52O3	(6beta,7beta)-hopane-6,7,22-triol	VYLJAYXZTOTZRR-QKJSLZMYSA-N	CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)[C@H](O)[C@@]12C				pmid	21473608;	;formula	C30H52O3;	;reaxys	21448551
chebi:68057				protubonine A		C19H23N3O4	(3S,5aR,10bR,11aR)-6-acetyl-10b-hydroxy-3-(2-methylpropyl)-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione	IQSAULADRNRYOT-ARKSPBFVSA-N	InChI=1S/C19H23N3O4/c1-10(2)8-13-17(25)22-15(16(24)20-13)9-19(26)12-6-4-5-7-14(12)21(11(3)23)18(19)22/h4-7,10,13,15,18,26H,8-9H2,1-3H3,(H,20,24)/t13-,15+,18-,19+/m0/s1	CC(C)C[C@@H]1NC(=O)[C@H]2C[C@]3(O)[C@H](N2C1=O)N(C(C)=O)c1ccccc31	357.40360		chebi:46761	chebi:22160	chebi:26878		reaxys	21548697;	;formula	C19H23N3O4;	;pmid	21366228
chebi:33722				tetra-mu3-sulfido-tetrairon(2+)		[Fe4(mu3-S)4](2+)	[S]12[Fe]3[S]4[Fe]1[S]1[Fe+]2[S]3[Fe+]41	Fe4S4	[4Fe-4S](2+) cluster	YEAYMLBNRJYVPB-UHFFFAOYSA-N	[Fe4S4](2+)	Fe4S4(2+)	InChI=1S/4Fe.4S/q;;2*+1;;;;	351.64400	[4Fe-4S](2+)	tetra-mu3-sulfido-tetrairon(2+)		chebi:49883		gmelin	82631;	;formula	Fe4S4
chebi:5004		chebi:355534		fenoprofen		fenoprofenum	CC(C(O)=O)c1cccc(Oc2ccccc2)c1	InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)	fenoprofene	(+-)-2-(3-phenoxyphenyl)propionic acid	fenoprofeno	alpha-(m-phenoxyphenyl)propionic acid	2-(3-phenoxyphenyl)propionic acid	FENOPROFEN	RDJGLLICXDHJDY-UHFFFAOYSA-N	(+-)-m-phenoxyhydratropic acid	fenoprofen	Fenoprofen	2-(3-phenoxyphenyl)propanoic acid	C15H14O3	2-(m-phenoxyphenyl)propionic acid	alpha-methyl-3-phenoxybenzeneacetic acid	242.26990		chebi:25384		wikipedia	_Fenoprofen;	;kegg	C06997	D02350;	;formula	C15H14O3	242.26990;	;patent	US3600437;	;cas	31879-05-7;	;drugbank	DB00573;	;pmid	4616811	21342694	21328296;	;reaxys	2118687
chebi:128355				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4	C35H46N4O5	602.765	OANCONKVZGQSHB-IZPIQJOWSA-N	InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27-,33-/m0/s1		chebi:24995		lincs	LSM-39910;	;formula	C35H46N4O5
chebi:93475				(5R)-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol		C16H16ClNO2	GHWJEDJMOVUXEC-CYBMUJFWSA-N	289.757	C1CNC[C@@H](C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3	InChI=1S/C16H16ClNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2/t13-/m1/s1				lincs	LSM-3890;	;formula	C16H16ClNO2
chebi:35858				1-benzothiophene		C8H6S	134.19924	thianaphthene	1-thiaindene	c1ccc2sccc2c1	benzothiofuran	1-benzothiophene	FCEHBMOGCRZNNI-UHFFFAOYSA-N	benzo[b]thiophene	InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H		chebi:35857		cas	95-15-8;	;beilstein	80580;	;gmelin	142782;	;formula	C8H6S
chebi:40349				7-(5-O-phosphono-alpha-D-ribofuranosyl)-7H-purine		[H]O[C@@]1([H])[C@]([H])(O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H])n1c([H])nc2nc([H])nc([H])c12	7-(5-O-phosphono-alpha-D-ribofuranosyl)-7H-purine	C10H13N4O7P	7-ALPHA-D-RIBOFURANOSYL-PURINE-5'-PHOSPHATE	332.20674	NICKPTPNIMHUHB-DQUBFYRCSA-N	InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-9-5(14)1-11-3-12-9/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8-,10+/m1/s1		chebi:37021		pdbechem	7RP;	;formula	C10H13N4O7P
chebi:52366				naphthaldehyde		naphthaldehydes		chebi:25468		formula	
chebi:123748				3-cyclohexyl-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-[[(4-methoxyanilino)-oxomethyl]amino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		581.704	C31H43N5O6	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	RJROVUFZJIAJHT-GTNJKRJXSA-N	InChI=1S/C31H43N5O6/c1-20-17-36(21(2)19-37)29(38)26-16-24(33-30(39)32-23-10-13-25(41-4)14-11-23)12-15-27(26)42-28(20)18-35(3)31(40)34-22-8-6-5-7-9-22/h10-16,20-22,28,37H,5-9,17-19H2,1-4H3,(H,34,40)(H2,32,33,39)/t20-,21+,28-/m0/s1				lincs	LSM-35190;	;formula	C31H43N5O6
chebi:31251				bamethan sulfate		Bamethan sulfate	2C12H20NO2.O4S				cas	5716-20-1;	;kegg	D01673;	;formula	2C12H20NO2.O4S
chebi:72337				1-(3,6-di-O-sulfo-beta-D-galactosyl)-N-lauroylsphingosine		C12 Di-Sulfo Galactosyl(beta) Ceramide (d18:1/12:0)	InChI=1S/C36H69NO14S2/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(38)29(37-32(39)26-24-22-20-17-12-10-8-6-4-2)27-48-36-34(41)35(51-53(45,46)47)33(40)31(50-36)28-49-52(42,43)44/h23,25,29-31,33-36,38,40-41H,3-22,24,26-28H2,1-2H3,(H,37,39)(H,42,43,44)(H,45,46,47)/b25-23+/t29-,30+,31+,33-,34+,35-,36-/m0/s1	C36H69NO14S2	JBJSVLZKWGLXMO-FRTCEDQTSA-N	disulfate sulfatide	804.06100	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@H]1O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCC	C12:0-di-sulfatide	N-{(2S,3R,4E)-1-[(3,6-di-O-sulfo-alpha-D-galactopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide		chebi:18318	chebi:18390		pmid	27242221	23110152;	;formula	C36H69NO14S2
chebi:66906				2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside		THC 4'-glucoside	C21H22O10	naringenin chalcone 4'-O-glucoside	InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-23,25-29H,9H2/b6-3+/t16-,18-,19+,20-,21-/m1/s1	434.39340	Chalconaringenin 4'-glucoside	ZYUSTWOCCKABCY-JSYAWONVSA-N	OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)\\C=C\\c3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	3,5-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl beta-D-glucopyranoside		chebi:22798		kegg	C16407;	;reaxys	65704;	;pmid	16832053;	;formula	C21H22O10;	;metacyc	CPD-8632
chebi:62953				aminocyclopyrachlor potassium		251.71100	[K+].Nc1nc(nc(C([O-])=O)c1Cl)C1CC1	C8H7ClKN3O2	potassium 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate	InChI=1S/C8H8ClN3O2.K/c9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10;/h3H,1-2H2,(H,13,14)(H2,10,11,12);/q;+1/p-1	Imprelis	BYXPJQZAPGGUGH-UHFFFAOYSA-M	6-amino-5-chloro-2-cyclopropyl-4-pyrimidinecarboxyllic acid potassium salt	Aminocyclopyrachlor-potassium				cas	858956-35-1;	;reaxys	11429248;	;formula	C8H7ClKN3O2
chebi:58811				phenylglyoxylyl-CoA(4-)		InChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,21-,22-,23+,27-/m1/s1	895.61900	phenylglyoxylyl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[oxo(phenyl)acetyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}	FISPFQWSJIRGHD-SVHODSNWSA-J	C29H36N7O18P3S	phenylglyoxylyl-coenzyme A(4-)	phenylglyoxylyl-CoA tetraanion	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c1ccccc1		chebi:58342		formula	C29H36N7O18P3S
chebi:86280				1-tridecanoyl-2-undecanoyl-sn-glycero-3-phosphocholine		CCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC	C32H64NO8P	InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-17-19-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-18-15-13-11-9-7-2/h30H,6-29H2,1-5H3/t30-/m1/s1	IWLSXHGGMHVOCX-SSEXGKCCSA-N	(2R)-3-(tridecanoyloxy)-2-(undecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	621.82620		chebi:85564		formula	C32H64NO8P
chebi:6118				Kazinol A		C25H30O4	QXHVECWDOBLWPW-QFIPXVFZSA-N	CC(C)=CCc1cc([C@@H]2CCc3ccc(O)cc3O2)c(CC=C(C)C)c(O)c1O	394.504	InChI=1S/C25H30O4/c1-15(2)5-7-18-13-21(20(11-6-16(3)4)25(28)24(18)27)22-12-9-17-8-10-19(26)14-23(17)29-22/h5-6,8,10,13-14,22,26-28H,7,9,11-12H2,1-4H3/t22-/m0/s1	Kazinol A				cas	99624-28-9;	;kegg	C09760;	;knapsack	C00000975;	;formula	C25H30O4
chebi:69274				Inflatin E		434.43640	InChI=1S/C22H26O9/c1-9-11(3)27-21(17-13(25-5)7-15(23)29-19(9)17)31-22-18-14(26-6)8-16(24)30-20(18)10(2)12(4)28-22/h7-12,21-22H,1-6H3/t9-,10+,11-,12-,21-,22-/m0/s1	C22H26O9	(5S,7S,8R)-4-methoxy-5-[[(5S,7S,8S)-4-methoxy-7,8-dimethyl-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyran-5-yl]oxy]-7,8-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one	[H][C@]1(O[C@@H](C)[C@H](C)c2oc(=O)cc(OC)c12)O[C@@H]1O[C@@H](C)[C@@H](C)c2oc(=O)cc(OC)c12	CGCDOVOCJQXOOK-QDYQLLPISA-N				pmid	21812410;	;formula	C22H26O9
chebi:73879				phosphatidylglycerol 12:0		OC[C@H](O)COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O	phosphatidylglycerol(12:0)	PG 12:0	GPG(12:0)	GPG 12:0	PG(12:0)	C8H13O10PR2		chebi:64961		formula	C8H13O10PR2
chebi:87195				dicarboximide fungicide		dicarboximide fungicides		chebi:87200		
chebi:69551				7-demethoxylegonol-2-methylbutanoate		CC[C@H](C)C(=O)OCCCc1ccc2oc(cc2c1)-c1ccc2OCOc2c1	3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (2S)-2-methylbutanoate	C23H24O5	InChI=1S/C23H24O5/c1-3-15(2)23(24)25-10-4-5-16-6-8-19-18(11-16)13-21(28-19)17-7-9-20-22(12-17)27-14-26-20/h6-9,11-13,15H,3-5,10,14H2,1-2H3/t15-/m0/s1	380.43370	MBOVWBBJDJPNSN-HNNXBMFYSA-N		chebi:35748		pmid	21939219;	;formula	C23H24O5;	;reaxys	22007789
chebi:115001				5-[1-[3-(4-ethylphenoxy)propylamino]ethylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione		C19H25N3O4	InChI=1S/C19H25N3O4/c1-5-14-7-9-15(10-8-14)26-12-6-11-20-13(2)16-17(23)21(3)19(25)22(4)18(16)24/h7-10,20H,5-6,11-12H2,1-4H3	CCC1=CC=C(C=C1)OCCCNC(=C2C(=O)N(C(=O)N(C2=O)C)C)C	359.420	ZGCQRYAOMLBSQR-UHFFFAOYSA-N				lincs	LSM-26463;	;formula	C19H25N3O4
chebi:84891				ethyl (13Z)-docosenoate		C24H46O2	Ethyl (Z)-docos-13-enoate	ethyl (13Z)-docos-13-enoate	CCCCCCCC\\C=C/CCCCCCCCCCCC(=O)OCC	WFZQLUSOXHIVKL-QXMHVHEDSA-N	InChI=1S/C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h11-12H,3-10,13-23H2,1-2H3/b12-11-	Ethyl erucate	366.62080		chebi:13209		cas	37910-77-3;	;reaxys	1728556;	;formula	C24H46O2
chebi:89581				11b-PGE2		O=C1[C@H](C/C=C\\CCCC(O)=O)[C@@H](/C=C/[C@@H](O)CCCCC)[C@@H](O)C1	(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid	(5Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoic acid	C20H32O5	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1	(5Z,11beta,13E,15S)-11,15-Dihydroxy-9-oxoprosta-5,13-dien-1-oic acid	XEYBRNLFEZDVAW-YUOXZBOXSA-N	352.466		chebi:26347		hmdb	HMDB60041;	;pmid	21317107	20671299;	;formula	C20H32O5
chebi:124062				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	InChI=1S/C24H32N4O6S/c1-16-13-28(17(2)15-29)23(30)12-19-11-20(26-24(31)18-7-9-25-10-8-18)5-6-21(19)34-22(16)14-27(3)35(4,32)33/h5-11,16-17,22,29H,12-15H2,1-4H3,(H,26,31)/t16-,17-,22-/m0/s1	504.601	BHBSJGZZHOSEPA-HOIFWPIMSA-N	C24H32N4O6S		chebi:25529		lincs	LSM-35504;	;formula	C24H32N4O6S
chebi:131533				pyridoxamine(2+)		pyridoxamine cation	C8H14N2O2	InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+2	pyridoxamine dication	NHZMQXZHNVQTQA-UHFFFAOYSA-P	170.209	C1(O)=C(C)[NH+]=CC(CO)=C1C[NH3+]	4-(azaniumylmethyl)-3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-1-ium				formula	C8H14N2O2
chebi:10417				beta-eudesmol		beta-eudesmol	(2R,4aR,8aS)-decahydro-8-methylene-alpha,alpha,4a-trimethyl-2-naphthylmethanol	[H][C@@]12C[C@@H](CC[C@@]1(C)CCCC2=C)C(C)(C)O	beta-selinenol	C15H26O	222.36630	beta-Eudesmol	InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1	2-[(2R,4aR,8aS)-4a-methyl-8-methylidenedecahydronaphthalen-2-yl]propan-2-ol	BOPIMTNSYWYZOC-VNHYZAJKSA-N	eudesm-4(14)-en-11-ol		chebi:26878		pmid	18242187;	;kegg	C09664;	;formula	C15H26O;	;cas	473-15-4;	;metacyc	CPD-11432;	;knapsack	C00000164;	;reaxys	5735560
chebi:58354				4-amino-2-methyl-5-phosphonatooxymethylpyrimidine(2-)		(4-amino-2-methylpyrimidin-5-yl)methyl phosphate	InChI=1S/C6H10N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H2,10,11,12)/p-2	4-amino-2-methyl-5-phosphonatooxymethylpyrimidine	217.11920	C6H8N3O4P	PKYFHKIYHBRTPI-UHFFFAOYSA-L	4-amino-2-methyl-5-phosphonatooxymethylpyrimidine dianion	4-amino-2-methyl-5-(phosphooxymethyl)pyrimidine	Cc1ncc(COP([O-])([O-])=O)c(N)n1				formula	C6H8N3O4P
chebi:125957				[(3aR,4S,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-oxanyl)methanone		REIPENKEAUIUGY-KBRIMQKVSA-N	InChI=1S/C18H23BrN2O3/c19-12-1-2-15-14(9-12)17-13(16(10-22)20-15)3-6-21(17)18(23)11-4-7-24-8-5-11/h1-2,9,11,13,16-17,20,22H,3-8,10H2/t13-,16-,17-/m1/s1	C18H23BrN2O3	C1CN([C@@H]2[C@H]1[C@H](NC3=C2C=C(C=C3)Br)CO)C(=O)C4CCOCC4	395.291				lincs	LSM-37524;	;formula	C18H23BrN2O3
chebi:7916				pantothenic acid		N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alanine	CC(C)(CO)C(O)C(=O)NCCC(O)=O	C9H17NO5	Pantothenic acid	GHOKWGTUZJEAQD-UHFFFAOYSA-N	219.23502	3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid	InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)		chebi:25848		wikipedia	Pantothenic_acid;	;cas	599-54-2;	;kegg	C00864	D07413;	;hmdb	HMDB00210;	;formula	C9H17NO5;	;beilstein	1727062;	;drugbank	DB01783;	;reaxys	1727062;	;pmid	24727172
chebi:121598				1-(3-chloro-4-propan-2-ylsulfonyl-2-thiophenyl)-3-(3-nitrophenyl)urea		GADNKVJBROSOAU-UHFFFAOYSA-N	InChI=1S/C14H14ClN3O5S2/c1-8(2)25(22,23)11-7-24-13(12(11)15)17-14(19)16-9-4-3-5-10(6-9)18(20)21/h3-8H,1-2H3,(H2,16,17,19)	403.864	CC(C)S(=O)(=O)C1=CSC(=C1Cl)NC(=O)NC2=CC(=CC=C2)[N+](=O)[O-]	C14H14ClN3O5S2				lincs	LSM-33041;	;formula	C14H14ClN3O5S2
chebi:95256				2-[6-fluoro-2-methyl-3-[[4-(methylthio)phenyl]methylidene]-1-indenyl]acetic acid		InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)	C20H17FO2S	340.413	LFWHFZJPXXOYNR-UHFFFAOYSA-N	CC1=C(C2=C(C1=CC3=CC=C(C=C3)SC)C=CC(=C2)F)CC(=O)O		chebi:37910		lincs	LSM-6582;	;formula	C20H17FO2S
chebi:80759				Caffeoquinone		OC(=O)\\C=C\\C1=CC(=O)C(=O)C=C1	QPYQKHOKNCVKGE-DUXPYHPUSA-N	178.14150	Caffeic acid quinone	InChI=1S/C9H6O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+	C9H6O4		chebi:132123		kegg	C16828;	;formula	C9H6O4
chebi:88676				PI(18:3(9Z,12Z,15Z)/18:1(11Z))		QABXOBXYNADSMS-FINYZNFOSA-N	InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,37,40-45,48-52H,3-4,6,8-10,12,15,18,20-36H2,1-2H3,(H,53,54)/b7-5-,13-11-,16-14-,19-17-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	PI(18:3n3/18:1n7)	C45H79O13P	PIno(18:3/18:1)	Phosphatidylinositol(18:3n3/18:1n7)	PIno(18:3n3/18:1n7)	[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(18:3w3/18:1w7)	1-a-Linolenoyl-2-vaccenoyl-sn-glycero-3-phosphoinositol	859.076	Phosphatidylinositol(18:3w3/18:1w7)	PI(18:3/18:1)	1-alpha-Linolenoyl-2-vaccenoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(18:3/18:1)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])(O)=O	PI(36:4)	Phosphatidylinositol(36:4)	PIno(36:4)	PI(18:3w3/18:1w7)	1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09863;	;metacyc	Phosphatidylinositols;	;formula	C45H79O13P;	;pmid	20671299
chebi:97351				N-[(2R,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide		C24H30N2O5S	InChI=1S/C24H30N2O5S/c1-17-6-9-21(10-7-17)32(29,30)25-22-11-8-20(31-23(22)16-27)14-24(28)26-13-12-18-4-2-3-5-19(18)15-26/h2-7,9-10,20,22-23,25,27H,8,11-16H2,1H3/t20-,22+,23-/m0/s1	YSHLOQAWMNLOEI-WWNPGLIZSA-N	458.572	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3				lincs	LSM-8730;	;formula	C24H30N2O5S
chebi:90059				(E)-Hept-2-ene		98.186	C/C(=C(/CCCC)\\[H])/[H]	OTTZHAVKAVGASB-HWKANZROSA-N	(2E)-hept-2-ene	(e)-Hept-2-ene	InChI=1S/C7H14/c1-3-5-7-6-4-2/h3,5H,4,6-7H2,1-2H3/b5-3+	C7H14				hmdb	HMDB61783;	;pmid	21162008	15863926	17288367	24421258	18177011	20297825	7451363	22012120	16933888	17048286;	;formula	C7H14
chebi:83044				5-dodecenoic acid		C12H22O2	198.30190	InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)	CCCCCCC=CCCCC(O)=O	dodec-5-enoic acid	IJBFSOLHRKELLR-UHFFFAOYSA-N		chebi:23867		hmdb	HMDB00529;	;pmid	7586519	11486898;	;formula	C12H22O2;	;reaxys	23013493
chebi:83924				strobilurin B		ZDIQYKMDNQULMX-PJUQCDRASA-N	methyl (2E,3Z,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylene)-3-methylhexa-3,5-dienoate	322.78300	CO\\C=C(/C(/C)=C\\C=C\\c1ccc(Cl)c(OC)c1)\\C(=O)OC	InChI=1S/C17H19ClO4/c1-12(14(11-20-2)17(19)22-4)6-5-7-13-8-9-15(18)16(10-13)21-3/h5-11H,1-4H3/b7-5+,12-6-,14-11+	C17H19ClO4		chebi:25235	chebi:86484	chebi:47985	chebi:51702		cas	65105-52-4;	;reaxys	5285030;	;knapsack	C00018155;	;formula	C17H19ClO4;	;pmid	6271595	563391	20329738	16493822	11561403	17474024
chebi:98945				N-[(2R,4aR,12aR)-2-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-thiazolecarboxamide		InChI=1S/C27H26Cl2N4O5S/c1-33-22-6-4-17(10-25(34)30-11-15-2-5-19(28)20(29)8-15)38-24(22)12-37-23-7-3-16(9-18(23)27(33)36)32-26(35)21-13-39-14-31-21/h2-3,5,7-9,13-14,17,22,24H,4,6,10-12H2,1H3,(H,30,34)(H,32,35)/t17-,22-,24+/m1/s1	LHGVLKOLCXFJRT-BSDZUQITSA-N	C27H26Cl2N4O5S	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CSC=N4)CC(=O)NCC5=CC(=C(C=C5)Cl)Cl	589.492				lincs	LSM-10324;	;formula	C27H26Cl2N4O5S
chebi:28107		chebi:19595	chebi:35129	chebi:1115		2-isopropylmalate(2-)		2-hydroxy-2-(propan-2-yl)butanedioate	InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2	3-carboxy-3-hydroxy-4-methylpentanoate	174.152	3-carboxy-3-hydroxyisocaproate	2-hydroxy-2-isopropylsuccinate	C7H10O5	alpha-isopropylmalate	C(C(=O)[O-])C(C(=O)[O-])(O)C(C)C	BITYXLXUCSKTJS-UHFFFAOYSA-L	3-hydroxy-4-methyl-3-carboxypentanoate		chebi:132917	chebi:28965		metacyc	3-CARBOXY-3-HYDROXY-ISOCAPROATE;	;formula	174.152	C7H10O5;	;pmid	18682385	20824215	20008079
chebi:106289				(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@@H]1CNC)[C@H](C)CO	InChI=1S/C22H31N3O4/c1-15-13-25(16(2)14-26)21(27)18-10-17(6-9-22(28)7-4-5-8-22)11-24-20(18)29-19(15)12-23-3/h10-11,15-16,19,23,26,28H,4-5,7-8,12-14H2,1-3H3/t15-,16-,19-/m1/s1	401.500	RMBUYXDJUXDIKM-GPMSIDNRSA-N	C22H31N3O4		chebi:35618		lincs	LSM-17650;	;formula	C22H31N3O4
chebi:34293				2-Methoxy-5Z-hexadecenoic acid		(5Z)-2-Methoxyhexadecenoic acid	2-Methoxy-5Z-hexadecenoate	C17H32O3	2-Methoxy-5Z-hexadecenoic acid	InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h12-13,16H,3-11,14-15H2,1-2H3,(H,18,19)/b13-12-	IZQFBIOUXQEERU-SEYXRHQNSA-N	CCCCCCCCCC\\C=C/CCC(OC)C(O)=O	284.435		chebi:15904		kegg	C13792;	;formula	C17H32O3
chebi:32576				boivinose		[H][C@](C)(O)[C@]([H])(O)[C@@]([H])(O)CC=O	InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m1/s1	2,6-dideoxy-D-gulose	JWFRNGYBHLBCMB-SRQIZXRXSA-N	C6H12O4	2,6-dideoxy-D-xylo-hexose	148.15708	D-boivinose	Boivinose		chebi:23703		beilstein	1721557;	;formula	C6H12O4
chebi:78860				12(S)-HPE(8,10,14)TrE		CZOASFIZEHMKCK-ONNNWOQGSA-N	338.48160	CCCCC\\C=C/C[C@H](OO)\\C=C\\C=C/CCCCCCC(O)=O	(8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid	C20H34O4	(8Z,10E,12S,14Z)-hydroperoxyicosatrienoic acid	InChI=1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h8,10-11,13-14,17,19,23H,2-7,9,12,15-16,18H2,1H3,(H,21,22)/b11-8-,13-10-,17-14+/t19-/m0/s1	(8Z,10E,12S,14Z)-hydroperoxyeicosatrienoic acid		chebi:84174		formula	C20H34O4
chebi:35432				3,3',5-triiodo-L-thyronine sulfate		InChI=1S/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/t12-/m0/s1	731.03773	N[C@@H](Cc1cc(I)c(Oc2ccc(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O	triiodothyronine sulfate	C15H12I3NO7S	XBQYQXVJBNDCGY-LBPRGKRZSA-N	triiodothyronine sulfuric ester	3,5-diiodo-O-[3-iodo-4-(sulfooxy)phenyl]-L-tyrosine	(2S)-2-amino-3-{3,5-diiodo-4-[3-iodo-4-(sulfooxy)phenoxy]phenyl}propanoic acid		chebi:37862	chebi:37919		cas	31135-55-4;	;beilstein	8171387;	;formula	C15H12I3NO7S
chebi:107064				5-[(3-hydroxypropylamino)methylidene]-1-(phenylmethyl)-1,3-diazinane-2,4,6-trione		C1=CC=C(C=C1)CN2C(=O)C(=CNCCCO)C(=O)NC2=O	C15H17N3O4	IUYCTACRDXLMDU-UHFFFAOYSA-N	303.314	InChI=1S/C15H17N3O4/c19-8-4-7-16-9-12-13(20)17-15(22)18(14(12)21)10-11-5-2-1-3-6-11/h1-3,5-6,9,16,19H,4,7-8,10H2,(H,17,20,22)				lincs	LSM-18418;	;formula	C15H17N3O4
chebi:127057				LSM-38620		LYYREMJMDQKNES-HYEGPXJVSA-N	C[C@@H]1C(=O)N(C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	415.484	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-19-18(28-4)9-8-16(30-19)10-11-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16+,18-,19+/m1/s1	C22H29N3O5		chebi:24995		lincs	LSM-38620;	;formula	C22H29N3O5
chebi:106755				4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	C34H53N5O5	611.816	InChI=1S/C34H53N5O5/c1-25-21-39(26(2)24-40)34(42)30-20-29(36-33(41)11-9-18-37(4)5)12-13-31(30)44-27(3)10-7-8-19-43-32(25)23-38(6)22-28-14-16-35-17-15-28/h12-17,20,25-27,32,40H,7-11,18-19,21-24H2,1-6H3,(H,36,41)/t25-,26-,27-,32+/m0/s1	ZCLFEQBFHRMJFK-GZNUUUAQSA-N		chebi:24995		lincs	LSM-18110;	;formula	C34H53N5O5
chebi:64048				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc		CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-GlcNAc	C64H108N2O51	OSKIPPQETUTOMW-IVHDRXEDSA-N	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	InChI=1S/C64H108N2O51/c1-13(75)65-25-35(85)48(21(9-73)101-55(25)98)111-56-26(66-14(2)76)36(86)49(22(10-74)108-56)112-61-47(97)51(114-63-54(42(92)32(82)19(7-71)106-63)117-64-53(41(91)31(81)20(8-72)107-64)116-60-45(95)39(89)29(79)17(5-69)104-60)34(84)24(110-61)11-99-57-46(96)50(113-58-43(93)37(87)27(77)15(3-67)102-58)33(83)23(109-57)12-100-62-52(40(90)30(80)18(6-70)105-62)115-59-44(94)38(88)28(78)16(4-68)103-59/h15-64,67-74,77-98H,3-12H2,1-2H3,(H,65,75)(H,66,76)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50+,51+,52+,53+,54+,55?,56+,57+,58-,59-,60-,61+,62+,63-,64-/m1/s1	1721.52510	alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc	(GlcNAc)2 (Man)8				kegg	G00272;	;reaxys	5442945;	;formula	C64H108N2O51;	;pmid	7954510	11415447	12361949	8194071
chebi:119551				3-fluoro-N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		C26H29FN4O5S	YKMJVYSWBOXOTH-RHGYRFJNSA-N	InChI=1S/C26H29FN4O5S/c1-17-13-31(18(2)15-32)37(34,35)25-8-7-19(21-11-28-16-29-12-21)10-23(25)36-24(17)14-30(3)26(33)20-5-4-6-22(27)9-20/h4-12,16-18,24,32H,13-15H2,1-3H3/t17-,18+,24-/m0/s1	528.598	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@H](C)CO				lincs	LSM-30998;	;formula	C26H29FN4O5S
chebi:100503				LSM-11877		BBROUNWBLSFMDY-YZIHRLCOSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OCC(C)C)[C@@H](C)CO	C28H38N2O5	InChI=1S/C28H38N2O5/c1-19(2)17-35-28(33)29(5)15-26-20(3)14-30(21(4)16-31)27(32)25-13-9-8-12-24(25)23-11-7-6-10-22(23)18-34-26/h6-13,19-21,26,31H,14-18H2,1-5H3/t20-,21+,26-/m1/s1	482.613				lincs	LSM-11877;	;formula	C28H38N2O5
chebi:61108				alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol-5-phosphate		alpha-D-glucosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-5-O-phosphono-D-ribitol	C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)COP(O)(O)=O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O	alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-5-O-phosphono-D-ribitol	alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-L-Rha-(1->3)-D-ribitol-5-phosphate	alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-5-O-phosphono-D-ribitol	C23H43O22P	YCKIPIFPDPUHBC-YQWLQOSYSA-N	SPn6C polysaccharide unit	702.54810	InChI=1S/C23H43O22P/c1-6-11(29)19(16(34)22(40-6)43-18(7(27)2-24)8(28)5-39-46(36,37)38)44-23-17(35)20(13(31)10(4-26)42-23)45-21-15(33)14(32)12(30)9(3-25)41-21/h6-35H,2-5H2,1H3,(H2,36,37,38)/t6-,7-,8+,9+,10+,11-,12+,13+,14-,15+,16+,17+,18-,19+,20-,21+,22-,23+/m0/s1				pmid	19856369;	;formula	C23H43O22P
chebi:72291				cobicistat		GS 9350	C40H53N7O5S2	GS-9350	ZCIGNRJZKPOIKD-CQXVEOKZSA-N	1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-4-(morpholin-4-yl)butanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate	776.02300	cobicistat	CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1	InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1	cobicistatum		chebi:23003	chebi:29347		wikipedia	Cobicistat;	;formula	C40H53N7O5S2;	;cas	1004316-88-4;	;patent	US2010256366	WO2008010921	WO2012151165;	;pmid	22850510	23243633	22833060	20683270	23136357	22766666	20043009	22732469	21348537	22886031;	;reaxys	13088386
chebi:7055				Myricoside		C34H44O19	KAKUSAKVVYFENV-SBLIKUSGSA-N	Myricoside	756.703	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O	InChI=1S/C34H44O19/c1-15-24(42)28(52-33-30(45)34(46,13-36)14-48-33)25(43)32(49-15)53-29-26(44)31(47-9-8-17-3-6-19(38)21(40)11-17)50-22(12-35)27(29)51-23(41)7-4-16-2-5-18(37)20(39)10-16/h2-7,10-11,15,22,24-33,35-40,42-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+/m0/s1				cas	76076-04-5;	;kegg	C10479;	;knapsack	C00002761;	;formula	C34H44O19
chebi:114917				2,4-dichloro-N-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-sulfanylidenemethyl]benzamide		434.384	OSPIDPFZYXYNBW-UHFFFAOYSA-N	CC1=CC2=C(C=C1)N(C3C2CN(CC3)C)C(=S)NC(=O)C4=C(C=C(C=C4)Cl)Cl	C21H21Cl2N3OS	InChI=1S/C21H21Cl2N3OS/c1-12-3-6-18-15(9-12)16-11-25(2)8-7-19(16)26(18)21(28)24-20(27)14-5-4-13(22)10-17(14)23/h3-6,9-10,16,19H,7-8,11H2,1-2H3,(H,24,27,28)				lincs	LSM-26380;	;formula	C21H21Cl2N3OS
chebi:114247				1-[2,3-bis(2-furanyl)-6-quinoxalinyl]-3-[4-(4-morpholinyl)phenyl]thiourea		497.570	C27H23N5O3S	KBQUGQKOZBTLIO-UHFFFAOYSA-N	InChI=1S/C27H23N5O3S/c36-27(28-18-5-8-20(9-6-18)32-11-15-33-16-12-32)29-19-7-10-21-22(17-19)31-26(24-4-2-14-35-24)25(30-21)23-3-1-13-34-23/h1-10,13-14,17H,11-12,15-16H2,(H2,28,29,36)	C1COCCN1C2=CC=C(C=C2)NC(=S)NC3=CC4=C(C=C3)N=C(C(=N4)C5=CC=CO5)C6=CC=CO6				lincs	LSM-25708;	;formula	C27H23N5O3S
chebi:59675				colistin B sulfate		polymyxin E2 sulfate	C104H206N32O46S5	[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.CC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O.CC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O	ARWLUFSLVSQRNF-WQZLNJOZSA-N	2801.26000	colistin B sulphate	InChI=1S/2C52H98N16O13.5H2O4S/c2*1-27(2)11-9-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-28(3)4)66-50(79)39(26-29(5)6)65-45(74)34(15-21-55)60-46(37)75;5*1-5(2,3)4/h2*27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76);5*(H2,1,2,3,4)/t2*30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+;;;;;/m11...../s1	(3S)-3-{[(2S,3R)-2-({(2S)-4-ammonio-2-[(6-methylheptanoyl)amino]butanoyl}amino)-3-hydroxybutanoyl]amino}-4-oxo-4-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-ammonioethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}butan-1-aminium sulfate				formula	C104H206N32O46S5
chebi:32966				beta-D-fructofuranose 1,6-bisphosphate(4-)		1,6-di-O-phosphonato-beta-D-fructofuranose	InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6-/m1/s1	C6H10O12P2	336.08392	RNBGYGVWRKECFJ-ARQDHWQXSA-J	beta-D-fructofuranose 1,6-bisphosphate	O[C@H]1[C@H](O)[C@@](O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O		chebi:49299		beilstein	7104287;	;formula	C6H10O12P2
chebi:111347				2-(5-chloro-2,4-dimethoxyanilino)-1-(4-ethyl-1-piperazinyl)-1-propanone		CCRQIVPKRVZJGE-UHFFFAOYSA-N	CCN1CCN(CC1)C(=O)C(C)NC2=CC(=C(C=C2OC)OC)Cl	355.860	C17H26ClN3O3	InChI=1S/C17H26ClN3O3/c1-5-20-6-8-21(9-7-20)17(22)12(2)19-14-10-13(18)15(23-3)11-16(14)24-4/h10-12,19H,5-9H2,1-4H3		chebi:22475		lincs	LSM-22803;	;formula	C17H26ClN3O3
chebi:99323				(2S,3S,4R)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H](N[C@@H]3C#N)CO	C19H22N2O	ANDSQWRABKLSGR-QYZOEREBSA-N	InChI=1S/C19H22N2O/c20-12-17-19(18(13-22)21-17)16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h8-11,14,17-19,21-22H,1-5,13H2/t17-,18+,19+/m1/s1	294.391				lincs	LSM-10702;	;formula	C19H22N2O
chebi:5704				Hexanoyl-[acp]		CCCCCC(=O)S[*]	Hexanoyl-[acyl-carrier protein]	Hexanoyl-[acp]	C6H11OSR				kegg	C05749;	;formula	C6H11OSR
chebi:70321				ipomotaoside D		JLXLNASMFJDARQ-FEBORDJLSA-N	InChI=1S/C71H116O21/c1-8-11-14-16-18-19-23-27-34-41-52(72)86-61-47(5)84-71(67(58(61)78)89-55(75)45-44-50-37-31-29-32-38-50)91-63-49(7)82-68(59(79)65(63)88-54(74)42-35-26-21-17-15-12-9-2)90-62-48(6)83-69-60(80)64(62)87-53(73)43-36-28-24-20-22-25-33-40-51(39-30-13-10-3)85-70-66(92-69)57(77)56(76)46(4)81-70/h29,31-32,37-38,44-49,51,56-71,76-80H,8-28,30,33-36,39-43H2,1-7H3/b45-44+/t46-,47+,48+,49+,51+,56+,57+,58-,59-,60-,61+,62+,63+,64+,65+,66-,67-,68+,69+,70+,71+/m1/s1	CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]3[C@H]4O)[C@H](O)[C@@H]2OC(=O)CCCCCCCCC)[C@H](OC(=O)\\C=C\\c2ccccc2)[C@@H]1O	1305.66810	(S)-jalapinolic acid 11-O-(2-O-trans-cinnamoyl)-[(4-O-n-dodecanoyl)]-alpha-L-rhamnopyranosyl-(1->4)-O-(3-O-n-decanoyl)-alpha-L-rhamnopyranosyl-(->4)-O-alpha-L-rhamnopyranosyl-(1->2)-O-beta-D-fucopyranoside 1,3''-ester	C71H116O21		chebi:87659	chebi:87658	chebi:36087	chebi:63944		pmid	20961090;	;formula	C71H116O21;	;reaxys	21071417
chebi:120823				6-chloro-3-(4-methyl-2-oxopentyl)-1,4-benzoxazin-2-one		279.719	YFNVTIBLPDEZCG-UHFFFAOYSA-N	C14H14ClNO3	InChI=1S/C14H14ClNO3/c1-8(2)5-10(17)7-12-14(18)19-13-4-3-9(15)6-11(13)16-12/h3-4,6,8H,5,7H2,1-2H3	CC(C)CC(=O)CC1=NC2=C(C=CC(=C2)Cl)OC1=O				lincs	LSM-32266;	;formula	C14H14ClNO3
chebi:94445				5-fluoro-1-[4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]pyrimidine-2,4-dione		C1C(C(OC1N2C=C(C(=O)NC2=O)F)CO)O	InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)	ODKNJVUHOIMIIZ-UHFFFAOYSA-N	C9H11FN2O5	246.193		chebi:19255		lincs	LSM-5157;	;formula	C9H11FN2O5
chebi:110824				N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide		InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-11-10-21(28-25(32)19-6-8-20(27)9-7-19)12-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17+,24+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C	485.549	C26H32FN3O5	SPZGDJFWGCVUSP-OBWXTZQISA-N		chebi:24995		lincs	LSM-22268;	;formula	C26H32FN3O5
chebi:70425				buxaminol A		InChI=1S/C28H48N2O/c1-18(29(6)7)25-23(31)17-28(5)22-12-11-21-19(16-20(22)14-15-27(25,28)4)10-13-24(30(8)9)26(21,2)3/h14,16,18,21-25,31H,10-13,15,17H2,1-9H3/t18-,21+,22+,23+,24-,25-,27+,28-/m0/s1	[H][C@@]12CC[C@]3([H])C(=CC[C@]4(C)[C@]([H])([C@H](O)C[C@@]34C)[C@H](C)N(C)C)C=C1CC[C@H](N(C)C)C2(C)C	MALAIGCWTXNVKA-DVSVOVCNSA-N	C28H48N2O	428.69350				pmid	20954721;	;formula	C28H48N2O
chebi:132980				acridine half-mustard		C19H21Cl2N3O	6-chloro-9-[3-(2-chloroethylamino)propylamino]-2-methoxyacridine	ICR 191	378.296	N-(2-chloroethyl)-N'-(6-chloro-2-methoxy-9-acridinyl)-1,3-propanediamine	InChI=1S/C19H21Cl2N3O/c1-25-14-4-6-17-16(12-14)19(23-9-2-8-22-10-7-20)15-5-3-13(21)11-18(15)24-17/h3-6,11-12,22H,2,7-10H2,1H3,(H,23,24)	ICR-191	N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine	N1=C2C(=C(C3=C1C=CC(=C3)OC)NCCCNCCCl)C=CC(=C2)Cl	OAPNFEMIOBGOHM-UHFFFAOYSA-N		chebi:35618		cas	17070-44-9;	;pmid	18423964	2385237	1783299	2271689	621218	4929867;	;formula	C19H21Cl2N3O;	;reaxys	444928
chebi:16433		chebi:11691	chebi:11692	chebi:1379	chebi:12870	chebi:19877	chebi:41964		trans-caffeic acid		trans-Caffeate	180.15740	QAIPRVGONGVQAS-DUXPYHPUSA-N	(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Caffeic acid	3,4-Dihydroxycinnamic acid	OC(=O)\\C=C\\c1ccc(O)c(O)c1	CAFFEIC ACID	trans-caffeate	3,4-dihydroxy-trans-cinnamate	C9H8O4	3,4-Dihydroxy-trans-cinnamate	InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+		chebi:36281		wikipedia	Caffeic_acid;	;cas	501-16-6	331-39-5;	;pdbechem	DHC;	;kegg	C01481	C01197;	;hmdb	HMDB01964;	;formula	C9H8O4;	;beilstein	1954563;	;reaxys	1954563;	;knapsack	C00000615
chebi:106850				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	608.813	C35H52N4O5	InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27+,33-/m1/s1	FHYFYPZRCDKSKV-HYHRRZRMSA-N		chebi:24995		lincs	LSM-18205;	;formula	C35H52N4O5
chebi:31391				Cherylline		COc1cc2[C@@H](CN(C)Cc2cc1O)c1ccc(O)cc1	285.338	C17H19NO3	Cherylline	InChI=1S/C17H19NO3/c1-18-9-12-7-16(20)17(21-2)8-14(12)15(10-18)11-3-5-13(19)6-4-11/h3-8,15,19-20H,9-10H2,1-2H3/t15-/m0/s1	VXXVFIKKBBVGIR-HNNXBMFYSA-N				kegg	C12167;	;knapsack	C00024385	C00028042	C00024372;	;formula	C17H19NO3
chebi:131804				(S)-SKF 38393 hydrobromide		INNWVRBZMBCEJI-UQKRIMTDSA-N	(S)-SKF-38393 hydrobromide	(S)-SKF-38393.HBr	(1S)-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide	(S)-SKF 38393.HBr	C16H18BrNO2	(1S)-7,8-dihydroxy-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium bromide	336.224	InChI=1S/C16H17NO2.BrH/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11;/h1-5,8-9,14,17-19H,6-7,10H2;1H/t14-;/m0./s1	Br.C1CNC[C@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3				reaxys	10731612;	;formula	C16H18BrNO2
chebi:112786				1-[1-[[1-[(4-methylphenyl)methyl]-5-tetrazolyl]methyl]-4-piperidinyl]-5-(trifluoromethyl)benzotriazole		CC1=CC=C(C=C1)CN2C(=NN=N2)CN3CCC(CC3)N4C5=C(C=C(C=C5)C(F)(F)F)N=N4	InChI=1S/C22H23F3N8/c1-15-2-4-16(5-3-15)13-32-21(27-28-30-32)14-31-10-8-18(9-11-31)33-20-7-6-17(22(23,24)25)12-19(20)26-29-33/h2-7,12,18H,8-11,13-14H2,1H3	456.468	HUAUEZQIBAMCFR-UHFFFAOYSA-N	C22H23F3N8				lincs	LSM-24196;	;formula	C22H23F3N8
chebi:35110				magnesium monohydroxide		MgOH	magnesium(1+) hydroxide	magnesium(I) hydroxide	magnesium monohydroxide	HMgO	UNYOJUYSNFGNDV-UHFFFAOYSA-M	O[Mg]	magnesium hydroxide	InChI=1S/Mg.H2O/h;1H2/q+1;/p-1	41.31234				cas	12141-11-6;	;gmelin	100396;	;formula	HMgO
chebi:38307				imidazolyl carboxylic acid		imidazolyl carboxylic acids		chebi:25384		formula	
chebi:50440				N-hydroxycadaverine		C5H14N2O	N-hydroxypentane-1,5-diamine	LXKZVBUBAAGCLE-UHFFFAOYSA-N	InChI=1S/C5H14N2O/c6-4-2-1-3-5-7-8/h7-8H,1-6H2	118.17754	NCCCCCNO				beilstein	1734399;	;formula	C5H14N2O
chebi:9179				sodium nitroprusside dihydrate		Sodium nitroprusside dihydrate	C5FeN6O.2H2O.2Na	OIRZWVYIQXBRFC-UHFFFAOYSA-N	297.94844	InChI=1S/5CN.Fe.NO.2Na.2H2O/c5*1-2;;1-2;;;;/h;;;;;;;;;2*1H2/q;;;;;2*-1;2*+1;;	Na2[Fe(CN)5(NO)].2H2O	C5FeH4N6Na2O3	[Na+].[Na+].[H]O[H].[H]O[H].O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N	sodium pentacyanidonitrosylferrate(2-) dihydrate	disodium pentacyanidonitrosylferrate--water (1/2)	sodium pentacyanidonitrosylferrate(III) dihydrate	Nitropress				cas	13755-38-9;	;kegg	D00614	C07695;	;formula	C5FeH4N6Na2O3	C5FeN6O.2H2O.2Na
chebi:61152				desferriexochelin 772MS		C34H49N5O12	COC(=O)CCCCCC(=O)N(O)CCCCC(NC(=O)C1COC(=N1)c1ccccc1O)C(=O)OC(C)CC(=O)NC1CCCCN(O)C1=O	CICZEXPNYSZNEI-UHFFFAOYSA-N	desferri-exochelin 772MS	methyl 7-{hydroxy[6-({4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl}oxy)-5-({[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)-6-oxohexyl]amino}-7-oxoheptanoate	719.77920	InChI=1S/C34H49N5O12/c1-22(20-28(41)35-24-13-8-11-19-39(48)33(24)45)51-34(46)25(14-9-10-18-38(47)29(42)16-4-3-5-17-30(43)49-2)36-31(44)26-21-50-32(37-26)23-12-6-7-15-27(23)40/h6-7,12,15,22,24-26,40,47-48H,3-5,8-11,13-14,16-21H2,1-2H3,(H,35,41)(H,36,44)		chebi:24995	chebi:23445	chebi:25248		patent	US5786326;	;pmid	8666910	7761471;	;formula	C34H49N5O12
chebi:69137				mycothiazole		404.56600	C22H32N2O3S	WOVFSYAJXQSJES-BFJIOXTGSA-N	InChI=1S/C22H32N2O3S/c1-6-7-8-9-12-18-16-28-20(24-18)22(3,4)19(25)13-10-11-17(2)14-15-23-21(26)27-5/h6,8-11,16,19,25H,1-2,7,12-15H2,3-5H3,(H,23,26)/b9-8+,11-10-/t19-/m1/s1	COC(=O)NCCC(=C)\\C=C/C[C@@H](O)C(C)(C)c1nc(C\\C=C\\CC=C)cs1	Carbamic acid, ((4Z,7R)-8-(4-((2Z)-2,5-hexadienyl)-2-thiazolyl)-7-hydroxy-8-methyl-3-methylene-4-nonenyl)-,methyl ester				cas	114582-75-1;	;pmid	22129061;	;formula	C22H32N2O3S
chebi:90155				alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	2363.342	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)- N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphing-4-enine	[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)OC[C@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)O)NC(=O)C)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@@H]%10O)CO)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@@H]%11CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)O)O)O)NC(=O)C)O)NC(C)=O)O)O[C@H]%12[C@H]([C@@H]([C@@H]([C@@H](O%12)C)O)O)O	(Gal)6 (Glc)1 (GlcNAc)3 (LFuc)2 (Cer)1	alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	blood group glycosphingolipid B-III	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)- N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine	C97H165N4O61R		chebi:24121	chebi:62308		kegg	G00080;	;pmid	6510415;	;formula	C97H165N4O61R
chebi:98367				N-[(2R,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide		InChI=1S/C24H30N2O5S/c1-17-6-9-21(10-7-17)32(29,30)25-22-11-8-20(31-23(22)16-27)14-24(28)26-13-12-18-4-2-3-5-19(18)15-26/h2-7,9-10,20,22-23,25,27H,8,11-16H2,1H3/t20-,22-,23-/m0/s1	C24H30N2O5S	YSHLOQAWMNLOEI-PMVMPFDFSA-N	458.572	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3				lincs	LSM-9746;	;formula	C24H30N2O5S
chebi:70490				Dihydrocubebin, rel-		358.38510	InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m1/s1	OC[C@@H](Cc1ccc2OCOc2c1)[C@@H](CO)Cc1ccc2OCOc2c1	C20H22O6	rel-1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, (R-(R,R))-	JKCVMTYNARDGET-HZPDHXFCSA-N				cas	24563-03-9;	;pmid	20954722;	;formula	C20H22O6
chebi:108162				N-(1-cyclohex-3-enylmethylideneamino)-2,4-dihydroxybenzamide		InChI=1S/C14H16N2O3/c17-11-6-7-12(13(18)8-11)14(19)16-15-9-10-4-2-1-3-5-10/h1-2,6-10,17-18H,3-5H2,(H,16,19)	C14H16N2O3	FQESQADCJXWSJK-UHFFFAOYSA-N	260.289	C1CC(CC=C1)C=NNC(=O)C2=C(C=C(C=C2)O)O		chebi:53443		lincs	LSM-19539;	;formula	C14H16N2O3
chebi:30418				hydrogen astatide		hydrogen astatide	astatidohydrogen	AtH	[HAt]	InChI=1S/AtH/h1H	211.00794	HAt	PGLQOBBPBPTBQS-UHFFFAOYSA-N	[At][H]	astatane		chebi:18140		gmelin	532398;	;formula	AtH
chebi:62334				alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-Galp		alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp	alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-Gal	alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose	6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose	alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-beta-D-galactose	alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-beta-D-Gal	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	HGKGQTWQAOKUJU-JCMQLNSKSA-N	650.57830	InChI=1S/C24H42O20/c1-5-9(28)13(32)15(34)22(38-5)44-20-19(43-23-16(35)14(33)10(29)6(2-25)40-23)12(31)8(4-27)41-24(20)42-18-11(30)7(3-26)39-21(37)17(18)36/h5-37H,2-4H2,1H3/t5-,6+,7+,8+,9+,10-,11-,12-,13+,14-,15-,16+,17+,18-,19-,20+,21+,22-,23+,24-/m0/s1	C24H42O20	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-beta-D-galactose				pmid	7521740;	;formula	C24H42O20
chebi:125622				8-chloro-10-[3-(methylamino)propyl]-3-phenothiazinol		CNCCCN1C2=C(C=C(C=C2)O)SC3=C1C=C(C=C3)Cl	SQSNGPIVSCOKRR-UHFFFAOYSA-N	InChI=1S/C16H17ClN2OS/c1-18-7-2-8-19-13-5-4-12(20)10-16(13)21-15-6-3-11(17)9-14(15)19/h3-6,9-10,18,20H,2,7-8H2,1H3	C16H17ClN2OS	320.839				lincs	LSM-37176;	;formula	C16H17ClN2OS
chebi:110105				(2S)-2-[(4R,5S)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)CC3=CC=CC=C3)C)[C@@H](C)CO	ADEWQMCOYJIEMS-TVZXLZGTSA-N	484.653	C27H36N2O4S	InChI=1S/C27H36N2O4S/c1-5-6-8-11-23-14-15-27-25(16-23)33-26(19-28(4)18-24-12-9-7-10-13-24)21(2)17-29(22(3)20-30)34(27,31)32/h7,9-10,12-16,21-22,26,30H,5-6,17-20H2,1-4H3/t21-,22+,26-/m1/s1				lincs	LSM-21532;	;formula	C27H36N2O4S
chebi:100195				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		501.575	C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CN=CC=C3)O)O[C@H]1CC(=O)NC4=CC=C(C=C4)C5=CC=CC=C5	WTHWQCPYZWPYSX-YYGZZXRFSA-N	InChI=1S/C29H31N3O5/c33-24-17-32(29(35)22-7-4-14-30-16-22)26-13-12-25(37-27(26)19-36-18-24)15-28(34)31-23-10-8-21(9-11-23)20-5-2-1-3-6-20/h1-11,14,16,24-27,33H,12-13,15,17-19H2,(H,31,34)/t24-,25+,26-,27+/m0/s1	C29H31N3O5				lincs	LSM-11572;	;formula	C29H31N3O5
chebi:110075				(2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C21H32N2O4S/c1-15(2)7-8-18-9-10-21-19(11-18)27-20(13-22(5)6)16(3)12-23(17(4)14-24)28(21,25)26/h9-11,15-17,20,24H,12-14H2,1-6H3/t16-,17+,20-/m0/s1	408.557	WPCNIHGKOXVEOP-QKLQHJQFSA-N	C21H32N2O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@H]1CN(C)C)[C@H](C)CO		chebi:35618		lincs	LSM-21502;	;formula	C21H32N2O4S
chebi:106971				3-cyclohexyl-1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		560.770	InChI=1S/C31H52N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h15-16,18,22-25,29,36H,7-14,17,19-21H2,1-6H3,(H,32,38)/t22-,23+,24-,29-/m1/s1	YZLWJGCKUGDXHR-CDLOMYRSSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	C31H52N4O5		chebi:24995		lincs	LSM-18325;	;formula	C31H52N4O5
chebi:133298				microcystin LW		(5R,8S,11R,12S,15S,22R)-15-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid	InChI=1S/C54H72N8O12/c1-29(2)24-42-52(69)61-46(54(72)73)33(6)48(65)59-43(27-37-28-55-40-19-15-14-18-38(37)40)51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/b21-20+,30-25+/t31-,32?,33-,34+,39?,41+,42-,43-,44-,46+/m0/s1	O=C1N(C(C(C(=O)N([C@](C(C(C(=O)N(C(C(=O)N([C@@](C(=O)N([C@@](C(C(C([H])([H])[H])(C([H])([H])[H])[H])([H])[H])(C(=O)N([C@]([C@@](C(=O)N([C@]1(C(C=2C=3C(N(C2[H])[H])=C(C(=C(C3[H])[H])[H])[H])([H])[H])[H])[H])(C([H])([H])[H])[H])(C(O[H])=O)[H])[H])[H])[H])(C([H])([H])[H])[H])[H])=C([H])[H])C([H])([H])[H])([H])[H])([H])[H])(C(O[H])=O)[H])[H])(C([H])([H])[H])[H])(/C(=C(/C(=C(/[C@@]([C@@](OC([H])([H])[H])(C(C4=C(C(=C(C(=C4[H])[H])[H])[H])[H])([H])[H])[H])(C([H])([H])[H])[H])\\[H])/C([H])([H])[H])\\[H])/[H])[H])[H]	1025.198	C54H72N8O12	CJIASZBWXIFQMU-BFWRFNGOSA-N		chebi:48041		pubchem	101683967;	;formula	C54H72N8O12
chebi:91882				LSM-1817		CC(C)CC1C(=O)N2CCC[C@H]2C3(N1C(=O)[C@](O3)(C(C)C)NC(=O)C4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O	C32H40BrN5O5	InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18?,23-,24?,25+,31-,32?/m1/s1	654.595	OZVBMTJYIDMWIL-NXIPCUEUSA-N				lincs	LSM-1817;	;formula	C32H40BrN5O5
chebi:119810				N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-thiophenecarboxamide		CCN(CC)S(=O)(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC=CS3	InChI=1S/C16H17N3O3S3/c1-3-19(4-2)25(21,22)11-7-8-12-14(10-11)24-16(17-12)18-15(20)13-6-5-9-23-13/h5-10H,3-4H2,1-2H3,(H,17,18,20)	OANLUKCMEUTECM-UHFFFAOYSA-N	395.523	C16H17N3O3S3				lincs	LSM-31254;	;formula	C16H17N3O3S3
chebi:86899				methyl-3,4-dimethoxycinnamate		InChI=1S/C12H14O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4-8H,1-3H3/b7-5+	JXRYDOZRPYFBKO-FNORWQNLSA-N	3-(3,4-dimethoxyphenyl)-acrylic acid methyl ester	methyl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate	C12H14O4	COC(=O)\\C=C\\c1ccc(OC)c(OC)c1	222.23720		chebi:17958	chebi:51681		cas	5396-64-5;	;reaxys	2216971;	;formula	C12H14O4
chebi:114227				5-(4-bromophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one		CC1=C2C(N(C(=O)C2=NN1)C3=CC=C(C=C3)Br)C4=CC(=C(C=C4)O)OC	414.253	InChI=1S/C19H16BrN3O3/c1-10-16-17(22-21-10)19(25)23(13-6-4-12(20)5-7-13)18(16)11-3-8-14(24)15(9-11)26-2/h3-9,18,24H,1-2H3,(H,21,22)	UOECAPWPCCDDCK-UHFFFAOYSA-N	C19H16BrN3O3		chebi:51683		lincs	LSM-25688;	;formula	C19H16BrN3O3
chebi:119596				N-[[(4S,5R)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide		C22H29FN2O6S2	InChI=1S/C22H29FN2O6S2/c1-15-12-25(16(2)14-26)33(29,30)22-10-7-18(17-5-8-19(23)9-6-17)11-20(22)31-21(15)13-24(3)32(4,27)28/h5-11,15-16,21,26H,12-14H2,1-4H3/t15-,16+,21-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	500.607	COMCBBHOXAZBGZ-MRUHUIDDSA-N				lincs	LSM-31042;	;formula	C22H29FN2O6S2
chebi:123321				2-[[4-cyano-6,6,7-trimethyl-1-(4-morpholinyl)-5,8-dihydro-2,7-naphthyridin-3-yl]thio]acetic acid methyl ester		InChI=1S/C19H26N4O3S/c1-19(2)9-13-14(10-20)18(27-12-16(24)25-4)21-17(15(13)11-22(19)3)23-5-7-26-8-6-23/h5-9,11-12H2,1-4H3	NLMOFRMJBLFWOB-UHFFFAOYSA-N	CC1(CC2=C(C(=NC(=C2CN1C)N3CCOCC3)SCC(=O)OC)C#N)C	C19H26N4O3S	390.502				lincs	LSM-34764;	;formula	C19H26N4O3S
chebi:104108				2-furanyl-[4-(3-phenylprop-2-enyl)-1-piperazinyl]methanone		C18H20N2O2	InChI=1S/C18H20N2O2/c21-18(17-9-5-15-22-17)20-13-11-19(12-14-20)10-4-8-16-6-2-1-3-7-16/h1-9,15H,10-14H2	C1CN(CCN1CC=CC2=CC=CC=C2)C(=O)C3=CC=CO3	296.364	LLPGQOJUSXJAJH-UHFFFAOYSA-N				lincs	LSM-15466;	;formula	C18H20N2O2
chebi:60320				1-O-palmitoyl-2-O-(epoxyisoprostanoyl)-sn-glycero-3-phosphocholine		PEIPC	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCC[C@H]1O[C@@H]1\\C=C1/[C@@H](C\\C=C/CCCCC)C=CC1=O	1-palmitoyl-2-epoxyisoprostane-sn-glycero-3-PC	QLDAKUMQNLOERP-XHZZSHSUSA-O	InChI=1S/C44H76NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-22-24-28-43(47)51-35-38(36-53-56(49,50)52-33-32-45(3,4)5)54-44(48)29-25-27-41-42(55-41)34-39-37(30-31-40(39)46)26-23-21-13-11-9-7-2/h21,23,30-31,34,37-38,41-42H,6-20,22,24-29,32-33,35-36H2,1-5H3/p+1/b23-21-,39-34+/t37-,38+,41+,42+/m0/s1	(7R)-7-{[(5R,6R,7E,14Z)-1,9-dioxo-5,6-epoxyprosta-7,10,14-trien-1-yl]oxy}-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide	811.05660	C44H77NO10P		chebi:16110		beilstein	10142964;	;pmid	15583011;	;formula	C44H77NO10P
chebi:34757				fenitrothion		O,O-dimethyl O-(3-methyl-4-nitrophenyl)phosphorothioate	ZNOLGFHPUIJIMJ-UHFFFAOYSA-N	Fenitrothion	InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3	O,O-dimethyl O-(3-methyl-4-nitrophenyl) thiophosphate	MEP	C9H12NO5PS	O,O-Dimethyl O-4-nitro-m-tolyl phosphorothioate	COP(=S)(OC)Oc1ccc(c(C)c1)[N+]([O-])=O	O,O-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate	277.23508				wikipedia	Fenitrothion;	;beilstein	1887367;	;kegg	C14442;	;hmdb	HMDB41893;	;formula	C9H12NO5PS;	;cas	122-14-5;	;pmid	11201171	16628916	23668748;	;reaxys	1887367
chebi:127774				N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		PRNQDRDIWPOXBY-CDNUTCOBSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4	608.813	C35H52N4O5	InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h13-18,20,25-28,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27-,33+/m1/s1		chebi:24995		lincs	LSM-39331;	;formula	C35H52N4O5
chebi:114780				3-(1-benzothiophen-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione		ODNUJYATAXLXSW-UHFFFAOYSA-N	CC1=CC=CC=C1N2C(=NNC2=S)C3=CSC4=CC=CC=C43	323.438	C17H13N3S2	InChI=1S/C17H13N3S2/c1-11-6-2-4-8-14(11)20-16(18-19-17(20)21)13-10-22-15-9-5-3-7-12(13)15/h2-10H,1H3,(H,19,21)				lincs	LSM-26243;	;formula	C17H13N3S2
chebi:82054				Cyprofuram		KRZUZYJEQBXUIN-UHFFFAOYSA-N	279.71900	C14H14ClNO3	Clc1cccc(c1)N(C1CCOC1=O)C(=O)C1CC1	InChI=1S/C14H14ClNO3/c15-10-2-1-3-11(8-10)16(13(17)9-4-5-9)12-6-7-19-14(12)18/h1-3,8-9,12H,4-7H2				cas	69581-33-5;	;kegg	C18909;	;formula	C14H14ClNO3
chebi:115651				LSM-27108		XVUVVFWKJOVPBV-UHFFFAOYSA-N	311.377	C1CC2=C3C(=NC(=C2C1)C4=CC(=CC=C4)O)C=CC5=CC=CC=C53	C22H17NO	InChI=1S/C22H17NO/c24-16-7-3-6-15(13-16)22-19-10-4-9-18(19)21-17-8-2-1-5-14(17)11-12-20(21)23-22/h1-3,5-8,11-13,24H,4,9-10H2				lincs	LSM-27108;	;formula	C22H17NO
chebi:64075				(R)-NADHX(2-)		(6R)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide	InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p-2/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	IDBZKGQRLBFUFQ-MTKBYBFRSA-L	681.44040	NC(=O)C1=CN([C@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	C21H29N7O15P2				pmid	21994945;	;formula	C21H29N7O15P2;	;metacyc	CPD0-2472
chebi:64364				sumatriptan(1+)		C14H22N3O2S	N,N-dimethyl-2-{5-[(methylsulfamoyl)methyl]-1H-indol-3-yl}ethanaminium	KQKPFRSPSRPDEB-UHFFFAOYSA-O	sumatriptan cation	CNS(=O)(=O)Cc1ccc2[nH]cc(CC[NH+](C)C)c2c1	296.40800	InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3/p+1				formula	C14H22N3O2S
chebi:128561				N-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		C36H55N3O6S	YKADZYQVAJPHMU-QTGLSOTKSA-N	InChI=1S/C36H55N3O6S/c1-26-14-17-32(18-15-26)46(42,43)37-31-16-19-34-33(21-31)36(41)39(28(3)25-40)22-27(2)35(44-20-10-9-11-29(4)45-34)24-38(5)23-30-12-7-6-8-13-30/h14-19,21,27-30,35,37,40H,6-13,20,22-25H2,1-5H3/t27-,28-,29-,35+/m0/s1	657.906	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4		chebi:24995		lincs	LSM-40115;	;formula	C36H55N3O6S
chebi:78119				fatty acid anion 12:0		[O-]C([*])=O	fatty acid 12:0	199.30982	C12H23O2		chebi:58953		formula	C12H23O2
chebi:35926				thiosulfurous acid		hydroxidooxidosulfidosulfur	OS(S)=O	InChI=1S/H2O2S2/c1-4(2)3/h(H2,1,2,3)	[SO(OH)(SH)]	98.14668	H2O2S2	thioschweflige Saeure	thiosulfurous acid	QAMMXRHDATVZSO-UHFFFAOYSA-N				gmelin	184467;	;formula	H2O2S2
chebi:131937				ent-glycosmisate		(+)-dehydrodiconiferyl acid	FHYQIQMSODIFCP-ZMOFONSMSA-M	371.361	InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m0/s1	(+)-DCA C(1-)	C20H19O7	C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O	(2E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate		chebi:35757		metacyc	CPD-18963;	;formula	C20H19O7;	;pmid	26362985
chebi:110407				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		UJBMHCLCDUZLRI-JBIZMDSKSA-N	InChI=1S/C24H33N3O5/c1-26-6-8-27(9-7-26)23(30)13-17-12-19-18-11-16(25-22(29)10-15-2-3-15)4-5-20(18)32-24(19)21(14-28)31-17/h4-5,11,15,17,19,21,24,28H,2-3,6-10,12-14H2,1H3,(H,25,29)/t17-,19-,21-,24+/m0/s1	443.537	CN1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	C24H33N3O5				lincs	LSM-21855;	;formula	C24H33N3O5
chebi:63484				glyphosine		C4H11NO8P2	Glyphosphine	OC(=O)CN(CP(O)(O)=O)CP(O)(O)=O	N,N-bis(phosphonomethyl)glycine	InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)	OXHDYFKENBXUEM-UHFFFAOYSA-N	263.07960	N,N-bis(phosphonomethyl)aminoacetic acid				kegg	C19132;	;formula	C4H11NO8P2;	;cas	2439-99-8;	;patent	CN101314607;	;reaxys	1884944;	;pmid	22043012	10606568	6710535
chebi:26536				retinoic acid		InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)	3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid	SHGAZHPCJJPHSC-UHFFFAOYSA-N	C20H28O2	CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O	300.43512		chebi:79020		lincs	LSM-2135;	;pmid	24506204;	;formula	C20H28O2
chebi:87190				7-hydroxy-8-\{[4-(phenyldiazenyl)phenyl]diazenyl\}naphthalene-1,3-disulfonic acid		woodstain scarlet free acid	C22H16N4O7S2	7-Hydroxy-8-((4-(phenylazo)phenyl)azo)naphthalene-1,3-disulphonic acid	Oc1ccc2cc(cc(c2c1N=Nc1ccc(cc1)N=Nc1ccccc1)S(O)(=O)=O)S(O)(=O)=O	PIEQFSVTZMAUJA-UHFFFAOYSA-N	512.51500	7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonic acid	acid red 73 (free acid form)	InChI=1S/C22H16N4O7S2/c27-19-11-6-14-12-18(34(28,29)30)13-20(35(31,32)33)21(14)22(19)26-25-17-9-7-16(8-10-17)24-23-15-4-2-1-3-5-15/h1-13,27H,(H,28,29,30)(H,31,32,33)		chebi:36336		cas	25317-39-9;	;formula	C22H16N4O7S2
chebi:4910		chebi:129090		etomidate		(+)-etomidate	(R)-(+)-1-(alpha-methylbenzyl)imidazole-5-carboxylic acid ethyl ester	ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate	(R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid ethyl ester	(+)-ethyl 1-(alpha-methylbenzyl)imidazole-5-carboxylate	244.28900	InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1	R-(+)-ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate	Etomidate	etomidate	3-((R)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic acid ethyl ester	C14H16N2O2	NPUKDXXFDDZOKR-LLVKDONJSA-N	etomidato	CCOC(=O)c1cncn1[C@H](C)c1ccccc1	etomidatum		chebi:23990		lincs	LSM-37126;	;kegg	C07522	D00548;	;formula	244.28900	C14H16N2O2;	;drugbank	DB00292;	;cas	33125-97-2;	;patent	DE2609573	US3991072;	;pmid	12646036	18348518
chebi:133508				ferulic acid 4-sulfate		InChI=1S/C10H10O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+	C10H10O7S	ferulic acid sulfate	PZPATWACAAOHTJ-HWKANZROSA-N	(2E)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid	274.249	C(/C=C/C1=CC(=C(C=C1)OS(O)(=O)=O)OC)(O)=O		chebi:25235	chebi:23252	chebi:37919		cas	86321-29-1;	;hmdb	HMDB29200;	;reaxys	6605856;	;formula	C10H10O7S;	;pmid	25787755	24503197	21417257
chebi:131276				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C28H38N4O4	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4	494.627	SPHXOOCVMGXZSD-XMERXJNXSA-N	InChI=1S/C28H38N4O4/c1-19-15-32(16-21-10-12-29-13-11-21)20(2)18-36-25-9-8-23(30-27(33)22-6-5-7-22)14-24(25)28(34)31(3)17-26(19)35-4/h8-14,19-20,22,26H,5-7,15-18H2,1-4H3,(H,30,33)/t19-,20-,26-/m1/s1		chebi:24995		lincs	LSM-26616;	;formula	C28H38N4O4
chebi:66834				Triptogelin C-1		C28H36O9	[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(C)=O)OC(C)=O	InChI=1S/C28H36O9/c1-15-13-21(33-16(2)29)24(35-18(4)31)27(7)22(36-25(32)19-11-9-8-10-12-19)14-20-23(34-17(3)30)28(15,27)37-26(20,5)6/h8-12,15,20-24H,13-14H2,1-7H3/t15-,20-,21+,22+,23-,24+,27-,28-/m1/s1	BGJHHQRHKDDKIR-OKPVOZINSA-N	(1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-Triacetoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-7-yl benzoate	1beta,2-beta,6alpha-triacetoxy-9alpha-benzoyloxy-dihydro-beta-agarofuran	516.58000				pmid	8350085	10346948;	;formula	C28H36O9
chebi:115861				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=NC=C3)C)OC)C	InChI=1S/C26H34N4O5/c1-6-24(31)28-20-7-8-21-22(13-20)35-16-18(3)30(25(32)19-9-11-27-12-10-19)14-17(2)23(34-5)15-29(4)26(21)33/h7-13,17-18,23H,6,14-16H2,1-5H3,(H,28,31)/t17-,18+,23-/m1/s1	MWXNSOOKWBVWAA-IEGUWTFLSA-N	482.573	C26H34N4O5		chebi:24995		lincs	LSM-27318;	;formula	C26H34N4O5
chebi:114489				N-(2-chloro-3-pyridinyl)-3-oxo-3-phenylpropanamide		274.703	C14H11ClN2O2	C1=CC=C(C=C1)C(=O)CC(=O)NC2=C(N=CC=C2)Cl	InChI=1S/C14H11ClN2O2/c15-14-11(7-4-8-16-14)17-13(19)9-12(18)10-5-2-1-3-6-10/h1-8H,9H2,(H,17,19)	ICWPONHJHUMSHE-UHFFFAOYSA-N		chebi:76224		lincs	LSM-25950;	;formula	C14H11ClN2O2
chebi:129656				1-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		C27H36Cl2N4O4	551.506	InChI=1S/C27H36Cl2N4O4/c1-16(2)30-27(36)31-23-8-6-7-20-25(23)37-24(17(3)12-33(26(20)35)18(4)15-34)14-32(5)13-19-9-10-21(28)22(29)11-19/h6-11,16-18,24,34H,12-15H2,1-5H3,(H2,30,31,36)/t17-,18-,24+/m1/s1	FCCAVEYMXYQNMW-GGUMNFRJSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO		chebi:23697		lincs	LSM-41207;	;formula	C27H36Cl2N4O4
chebi:77389				trilaurin		tridodecanoylglycerol	Glycerol trilaurate	1,2,3-tridodecanoylglycerol	Lauric acid triglyceride	Glyceryl tridodecanoate	propane-1,2,3-triyl tridodecanoate	Dodecanoic acid 1,2,3-propanetriyl ester	Glycerin trilaurate	Glyceryl trilaurate	InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3	TG(12:0/12:0/12:0)	Tridodecanoyl glycerol	C39H74O6	639.00130	CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC	VMPHSYLJUKZBJJ-UHFFFAOYSA-N	Tridodecanoin	propane-1,2,3-triyl trilaurate	trilauroylglycerol	Lauric acid triglycerin ester		chebi:17855	chebi:87659		hmdb	HMDB11188;	;formula	C39H74O6;	;lipid_maps_instance	LMGL03012618;	;cas	538-24-9;	;reaxys	1730452;	;pmid	8203885	24623481
chebi:109906				1-[[(2R,3S)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	548.555	JSXDBGGCWARADO-JFNLIGNMSA-N	C27H31F3N4O5	InChI=1S/C27H31F3N4O5/c1-16-13-34(17(2)15-35)25(37)22-11-19(6-5-18(3)36)12-31-24(22)39-23(16)14-33(4)26(38)32-21-9-7-20(8-10-21)27(28,29)30/h7-12,16-18,23,35-36H,13-15H2,1-4H3,(H,32,38)/t16-,17+,18+,23-/m0/s1				lincs	LSM-21333;	;formula	C27H31F3N4O5
chebi:132863				coriatin		296.316	C15H20O6	[C@@]12([C@]([C@]3(C(O[C@@](C1)([C@]3(C(O)(C)C)[H])[H])=O)[H])([C@@H]4[C@H]([C@@]25OC5)O4)O)C	InChI=1S/C15H20O6/c1-12(2,17)7-6-4-13(3)14(5-19-14)9-10(21-9)15(13,18)8(7)11(16)20-6/h6-10,17-18H,4-5H2,1-3H3/t6-,7+,8+,9+,10-,13-,14+,15-/m0/s1	(1S,2R,3S,5R,6R,7R,9S,12S)-2-hydroxy-12-(2-hydroxypropan-2-yl)-7-methyl-11H-spiro[4,10-dioxatetracyclo[7.2.1.0(2,7).0(3,5)]dodecane-6,2'-oxiran]-11-one	LGZSARJAXHVXEV-YEJVQPDVSA-N		chebi:37667	chebi:133131	chebi:26878		pmid	24467533	12016873;	;formula	C15H20O6
chebi:63664				taxusin		(+)-taxusin	(5alpha,9alpha,10beta,13alpha)-taxa-4(20),11-diene-5,9,10,13-tetrayl tetraacetate	C28H40O8	[H][C@@]1(C[C@@]2([H])C[C@]3([H])C(=C)[C@H](CC[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)OC(C)=O	taxusin	InChI=1S/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1	SKJSIVQEPKBFTJ-HUWILPJBSA-N	taxa-4(20),11-diene-5alpha,9alpha,10beta,13alpha-tetrayl tetraacetate	504.61240		chebi:47622		cas	19605-80-2;	;reaxys	3115696;	;formula	C28H40O8
chebi:108087				6-phenylspiro[7-oxa-1-azabicyclo[2.2.1]heptane-2,1'-cyclopentane]		QMXWPGNYNKFWCU-UHFFFAOYSA-N	229.318	InChI=1S/C15H19NO/c1-2-6-12(7-3-1)14-10-13-11-15(16(14)17-13)8-4-5-9-15/h1-3,6-7,13-14H,4-5,8-11H2	C1CCC2(C1)CC3CC(N2O3)C4=CC=CC=C4	C15H19NO				lincs	LSM-19464;	;formula	C15H19NO
chebi:112237				N4-(2-methoxyphenyl)benzene-1,4-diamine		214.264	COFNCRYAMLLPRB-UHFFFAOYSA-N	COC1=CC=CC=C1NC2=CC=C(C=C2)N	C13H14N2O	InChI=1S/C13H14N2O/c1-16-13-5-3-2-4-12(13)15-11-8-6-10(14)7-9-11/h2-9,15H,14H2,1H3		chebi:35618		lincs	LSM-23649;	;formula	C13H14N2O
chebi:41617				(S)-1-(2,5-xylyloxy)-3-morpholinopropan-2-ol		C15H23NO3	265.34806	HVMGGHDPXHODHE-AWEZNQCLSA-N	Cc1ccc(C)c(OC[C@@H](O)CN2CCOCC2)c1	InChI=1S/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/t14-/m0/s1	(2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol				drugbank	DB07573;	;pdbechem	CMZ;	;formula	C15H23NO3
chebi:105038				1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-piperidinecarboxamide		C20H19N5O3S3	473.596	CC1=CC2=C(C=C1)N=C(S2)NC(=O)C3CCCN(C3)S(=O)(=O)C4=CC=CC5=NSN=C54	PWONHYLJDVKAEF-UHFFFAOYSA-N	InChI=1S/C20H19N5O3S3/c1-12-7-8-14-16(10-12)29-20(21-14)22-19(26)13-4-3-9-25(11-13)31(27,28)17-6-2-5-15-18(17)24-30-23-15/h2,5-8,10,13H,3-4,9,11H2,1H3,(H,21,22,26)				lincs	LSM-16401;	;formula	C20H19N5O3S3
chebi:101394				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(3-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]-4-methylbenzenesulfonamide		457.548	InChI=1S/C22H27N5O4S/c1-16-4-7-19(8-5-16)32(29,30)25-20-9-6-18(31-22(20)15-28)10-12-27-14-21(24-26-27)17-3-2-11-23-13-17/h2-5,7-8,11,13-14,18,20,22,25,28H,6,9-10,12,15H2,1H3/t18-,20+,22-/m0/s1	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCN3C=C(N=N3)C4=CN=CC=C4	AGCDJJGGWAFKHW-DWLFOUALSA-N	C22H27N5O4S				lincs	LSM-12757;	;formula	C22H27N5O4S
chebi:104856				N-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		C33H49N3O6S	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CC4	IJPCFLZWEMVLEC-ZYMMPZCLSA-N	InChI=1S/C33H49N3O6S/c1-23-9-14-29(15-10-23)43(39,40)34-28-13-16-31-30(18-28)33(38)36(25(3)22-37)19-24(2)32(21-35(5)20-27-11-12-27)41-17-7-6-8-26(4)42-31/h9-10,13-16,18,24-27,32,34,37H,6-8,11-12,17,19-22H2,1-5H3/t24-,25-,26-,32+/m1/s1	615.826		chebi:24995		lincs	LSM-16219;	;formula	C33H49N3O6S
chebi:78118				fatty acid anion 10:0		fatty acid 10:0	171.25670	[O-]C([*])=O	C10H19O2		chebi:58953		formula	C10H19O2
chebi:108092				4-[2-(4-fluorophenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]morpholine		374.412	C1COCCN1C2=CC(=NC3=CC(=NN32)C4=CC=C(C=C4)F)C5=CC=CC=C5	InChI=1S/C22H19FN4O/c23-18-8-6-17(7-9-18)20-14-21-24-19(16-4-2-1-3-5-16)15-22(27(21)25-20)26-10-12-28-13-11-26/h1-9,14-15H,10-13H2	C22H19FN4O	OIHQWUKPJWZTQS-UHFFFAOYSA-N				lincs	LSM-19469;	;formula	C22H19FN4O
chebi:15429		chebi:43221	chebi:24708	chebi:5806	chebi:14421	chebi:10793		hydroxylamine		Hydroxylamin	HYDROXYAMINE	NO	H2NHO	dihydridohydroxidonitrogen	33.02996	InChI=1S/H3NO/c1-2/h2H,1H2	oxyammonia	H3NO	AVXURJPOCDRRFD-UHFFFAOYSA-N	hydroxylamine	Hydroxylamine	[NH2OH]				wikipedia	Hydroxylamine;	;pdbechem	HOA;	;kegg	C00192;	;hmdb	HMDB03338;	;gmelin	478;	;formula	H3NO;	;cas	7803-49-8;	;reaxys	3587190;	;metacyc	HYDROXYLAMINE;	;pmid	21185448	11053303	11750265	18515490	17385063	11226629	11160411	12962703	18399918
chebi:24729				6-hydroxynicotine		C10H14N2O	ATRCOGLZUCICIV-UHFFFAOYSA-N	5-(1-methylpyrrolidin-2-yl)pyridin-2-ol	CN1CCCC1c1ccc(O)nc1	178.23104	InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)				beilstein	880718;	;formula	C10H14N2O
chebi:123256				2-[3-[(4-methylphenyl)methyl]-7-oxo-6-triazolo[4,5-d]pyrimidinyl]-N-(2-oxolanylmethyl)acetamide		InChI=1S/C19H22N6O3/c1-13-4-6-14(7-5-13)10-25-18-17(22-23-25)19(27)24(12-21-18)11-16(26)20-9-15-3-2-8-28-15/h4-7,12,15H,2-3,8-11H2,1H3,(H,20,26)	CC1=CC=C(C=C1)CN2C3=C(C(=O)N(C=N3)CC(=O)NCC4CCCO4)N=N2	QVHGNTPRWOGBOT-UHFFFAOYSA-N	C19H22N6O3	382.417				lincs	LSM-34698;	;formula	C19H22N6O3
chebi:61579				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-D-GalpNAc		InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-17(37)12(6-30)43-23(18(21)38)44-19-14(27-8(2)32)22(39)42-11(5-29)16(19)36/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22?,23-,25-/m0/s1	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-D-GalNAc	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	(Gal)1 (GalNAc)1 (Neu5Ac)1	KMRCGPSUZRGVOV-RYGDDSFPSA-N	674.60300	C25H42N2O19	alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine	Neu5Acalpha(2-3)Galbeta(1-3)GalNAc	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactosyl-(1->3)-2-acetamido-2-deoxy-D-galactose	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose				kegg	G00261;	;pmid	11294842	3801456	3371361	2055602	3242812	9405387	7757427	12950230	11459848	7737204	12015815	19443021;	;formula	C25H42N2O19;	;reaxys	7247033
chebi:109485				3-(4-fluorophenyl)-5-(2-furanyl)-2-phenyl-3,4-dihydropyrazole		QVGADSAEXXGQMO-UHFFFAOYSA-N	306.334	C1C(N(N=C1C2=CC=CO2)C3=CC=CC=C3)C4=CC=C(C=C4)F	InChI=1S/C19H15FN2O/c20-15-10-8-14(9-11-15)18-13-17(19-7-4-12-23-19)21-22(18)16-5-2-1-3-6-16/h1-12,18H,13H2	C19H15FN2O				lincs	LSM-20883;	;formula	C19H15FN2O
chebi:9665				triadimefon		1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone	triadimefone	racemic triadimefon	(+-)-triadimefon	293.74900	rac-triadimefon	1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-butan-2-one	1-(1,2,4-Triazoyl-1)-1-(4-chloro-phenoxy)-3,3-dimethylbutanone	C14H16ClN3O2	rac-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one	1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butanone	(RS)-triadimefon				wikipedia	Triadimefon;	;pesticides	triadimefon;	;kegg	C11156;	;formula	C14H16ClN3O2;	;cas	43121-43-3;	;metacyc	CPD-4061;	;pmid	24342051	24531054	23419873	25011125	24846121	23876258	24962053;	;reaxys	619231
chebi:127080				(8S,9R,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		464.576	InChI=1S/C27H33FN4O2/c1-30(2)15-7-8-20-11-13-21(14-12-20)26-24-18-31(16-5-6-17-32(24)25(26)19-33)27(34)29-23-10-4-3-9-22(23)28/h3-4,9-14,24-26,33H,5-6,15-19H2,1-2H3,(H,29,34)/t24-,25-,26-/m1/s1	UHSGINZYOHEQBA-TWJOJJKGSA-N	C27H33FN4O2	CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4F				lincs	LSM-38643;	;formula	C27H33FN4O2
chebi:5571				Gulono-1,4-lactone		C6H10O6	SXZYCXMUPBBULW-UHFFFAOYSA-N	178.140	Gulono-1,4-lactone	OCC(O)C1OC(=O)C(O)C1O	InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2		chebi:37581		kegg	C05410;	;formula	C6H10O6
chebi:104286				N-[(4S,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		WREZSNUYDZQHHD-GOHWNWGWSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	479.612	InChI=1S/C28H37N3O4/c1-19-15-31(16-21-10-11-21)20(2)18-35-25-13-12-23(29-27(32)22-8-6-5-7-9-22)14-24(25)28(33)30(3)17-26(19)34-4/h5-9,12-14,19-21,26H,10-11,15-18H2,1-4H3,(H,29,32)/t19-,20+,26+/m1/s1	C28H37N3O4		chebi:24995		lincs	LSM-15651;	;formula	C28H37N3O4
chebi:122828				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		DTKVBNZNKFXGOR-CJAQZQCDSA-N	InChI=1S/C32H34N2O5/c35-19-29-31-27(26-15-24(13-14-28(26)39-31)34-32(37)23-7-4-8-23)16-25(38-29)17-30(36)33-18-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-3,5-6,9-15,23,25,27,29,31,35H,4,7-8,16-19H2,(H,33,36)(H,34,37)/t25-,27-,29-,31+/m0/s1	526.624	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6	C32H34N2O5				lincs	LSM-34271;	;formula	C32H34N2O5
chebi:112995				N2-[(3,4-dimethoxyphenyl)methylideneamino]-N4-phenyl-6-(1-piperidinyl)-1,3,5-triazine-2,4-diamine		InChI=1S/C23H27N7O2/c1-31-19-12-11-17(15-20(19)32-2)16-24-29-22-26-21(25-18-9-5-3-6-10-18)27-23(28-22)30-13-7-4-8-14-30/h3,5-6,9-12,15-16H,4,7-8,13-14H2,1-2H3,(H2,25,26,27,28,29)	COC1=C(C=C(C=C1)C=NNC2=NC(=NC(=N2)NC3=CC=CC=C3)N4CCCCC4)OC	IZOFUPNVUOGQTP-UHFFFAOYSA-N	433.507	C23H27N7O2		chebi:51681		lincs	LSM-24405;	;formula	C23H27N7O2
chebi:124928				LSM-36379		CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)[O-])O	UCHDWCPVSPXUMX-JGCGQSQUSA-M	InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/p-1/t32-/m1/s1	585.178	C35H35ClNO3S				lincs	LSM-36379;	;formula	C35H35ClNO3S
chebi:100542				LSM-11916		InChI=1S/C33H41N5O5/c1-23-19-38(24(2)21-39)32(40)29-11-7-6-10-28(29)27-9-5-4-8-25(27)22-43-30(23)20-36(3)33(41)35-26-12-13-34-31(18-26)37-14-16-42-17-15-37/h4-13,18,23-24,30,39H,14-17,19-22H2,1-3H3,(H,34,35,41)/t23-,24+,30+/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC(=NC=C4)N5CCOCC5)[C@H](C)CO	587.710	C33H41N5O5	IOQJCBWFRPGQBJ-FVBCXUTKSA-N		chebi:23665		lincs	LSM-11916;	;formula	C33H41N5O5
chebi:27828		chebi:21724	chebi:7290		N-glycoloyl-D-mannosaminolactone		N-Glycolyl-D-mannosaminolactone	OC[C@H]1OC(=O)[C@@H](NC(=O)CO)[C@@H](O)[C@@H]1O	Glycolyl-D-mannosaminolactone	C8H13NO7	HGKMWYVYIMDKCV-VYNVVFCLSA-N	235.19136	InChI=1S/C8H13NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-7,10-11,13-14H,1-2H2,(H,9,12)/t3-,5+,6-,7-/m1/s1	2-deoxy-2-glycoloylamino-D-mannono-1,5-lactone	N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-oxooxan-3-yl]-2-hydroxyacetamide		chebi:17970		kegg	C03948;	;formula	C8H13NO7
chebi:98457				LSM-9836		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO	C29H35N3O3	JEKWQBVWBTUQQJ-PFPZSTESSA-N	473.608	InChI=1S/C29H35N3O3/c1-21-16-32(22(2)19-33)29(34)27-13-7-6-12-26(27)25-11-5-4-10-24(25)20-35-28(21)18-31(3)17-23-9-8-14-30-15-23/h4-15,21-22,28,33H,16-20H2,1-3H3/t21-,22+,28+/m0/s1		chebi:18000		lincs	LSM-9836;	;formula	C29H35N3O3
chebi:88647				PI(18:3(6Z,9Z,12Z)/18:1(11Z))		PIno(18:3w6/18:1w7)	C45H79O13P	PI(18:3w6/18:1w7)	PIno(18:3/18:1)	1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	YLTYXLLWSZWHST-WCAHMIBUSA-N	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])(O)=O	PI(18:3n6/18:1n7)	Phosphatidylinositol(18:3n6/18:1n7)	Phosphatidylinositol(18:3/18:1)	PI(18:3/18:1)	1-gamma-Linolenoyl-2-vaccenoyl-sn-glycero-3-phosphoinositol	859.076	[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,23,25,37,40-45,48-52H,3-10,12,15,18,20-22,24,26-36H2,1-2H3,(H,53,54)/b13-11-,16-14-,19-17-,25-23-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	1-g-Linolenoyl-2-vaccenoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(36:4)	PIno(36:4)	PI(36:4)	PIno(18:3n6/18:1n7)	Phosphatidylinositol(18:3w6/18:1w7)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09859;	;metacyc	Phosphatidylinositols;	;formula	C45H79O13P;	;pmid	20671299
chebi:103342				N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C30H45N3O7S	IVNRRFOIDKKMKL-FSDPBTBWSA-N	InChI=1S/C30H45N3O7S/c1-21-18-33(22(2)20-34)30(35)27-17-24(31-41(36,37)26-13-11-25(38-6)12-14-26)10-15-28(27)40-23(3)9-7-8-16-39-29(21)19-32(4)5/h10-15,17,21-23,29,31,34H,7-9,16,18-20H2,1-6H3/t21-,22-,23-,29+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C	591.761		chebi:24995		lincs	LSM-14686;	;formula	C30H45N3O7S
chebi:115886				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C3=CC=NC=C3)C)OC)C	InChI=1S/C26H34N4O5/c1-6-24(31)28-20-7-8-21-22(13-20)35-16-18(3)30(25(32)19-9-11-27-12-10-19)14-17(2)23(34-5)15-29(4)26(21)33/h7-13,17-18,23H,6,14-16H2,1-5H3,(H,28,31)/t17-,18-,23+/m0/s1	482.573	C26H34N4O5	MWXNSOOKWBVWAA-IUKKYPGJSA-N		chebi:24995		lincs	LSM-27343;	;formula	C26H34N4O5
chebi:124843				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	C31H43N3O4	WNQBBBBVHQGMNA-QFWOEDSFSA-N	521.692	InChI=1S/C31H43N3O4/c1-22-18-34(23(2)21-35)31(37)27-17-26(32-30(36)16-24-10-6-4-7-11-24)14-15-28(27)38-29(22)20-33(3)19-25-12-8-5-9-13-25/h4,6-7,10-11,14-15,17,22-23,25,29,35H,5,8-9,12-13,16,18-21H2,1-3H3,(H,32,36)/t22-,23+,29+/m0/s1		chebi:22160		lincs	LSM-36285;	;formula	C31H43N3O4
chebi:49281				6-hydroxyhex-3-enoyl-CoA		6-hydroxyhex-3-enoyl-coenzyme A	HZHMFZAKYSAIGU-HDRQGHTBSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyhex-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	6-hydroxy-3-hexenoyl-coenzyme A	[H]C(CCO)=CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C27H44N7O18P3S	879.66192	6-hydroxy-3-hexenoyl-CoA	InChI=1S/C27H44N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,14-16,20-22,26,35,38-39H,5-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t16-,20-,21-,22+,26-/m1/s1		chebi:51006	chebi:61902		formula	C27H44N7O18P3S
chebi:74608				(13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA		(13Z,16Z,19Z)-3-oxodocosatrienoyl-coenzyme A	(13Z,16Z,19Z)-3-ketodocosatrienoyl-CoA	3-oxo-all-cis-(omega-3)-docosatrienoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	1098.03800	InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,29-30,32,36-38,42,54-55H,4,7,10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b6-5-,9-8-,12-11-/t32-,36-,37-,38+,42-/m1/s1	UERYNYFAFQPKQI-TYDLXKLOSA-N	C43H70N7O18P3S	(13Z,16Z,19Z)-3-ketodocosatrienoyl-coenzyme A	3-oxo-C22:3(omega-3)-CoA	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:33184	chebi:51006	chebi:85348	chebi:15489		formula	C43H70N7O18P3S
chebi:125882				(6S,7R,8S)-8-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-7-[4-(3-phenylprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C28H30N2O4	458.550	InChI=1S/C28H30N2O4/c31-19-25-27(22-11-9-21(10-12-22)8-4-7-20-5-2-1-3-6-20)24-17-29(18-26(32)30(24)25)28(33)23-13-15-34-16-14-23/h1-3,5-6,9-12,23-25,27,31H,7,13-19H2/t24-,25-,27-/m1/s1	OTPKLDQQMJMGEP-RGSZASNESA-N	C1COCCC1C(=O)N2C[C@@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5=CC=CC=C5				lincs	LSM-37449;	;formula	C28H30N2O4
chebi:105756				4-(2,8-dimethylimidazo[1,2-a]pyridine-3-carbonyl)-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione		C24H26N4O4S	466.555	JGBRHDKZFQXXSW-UHFFFAOYSA-N	CC1=CC=CN2C1=NC(=C2C(=O)C3C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC=CS5)C	InChI=1S/C24H26N4O4S/c1-15-5-3-7-27-19(16(2)25-23(15)27)21(29)18-20(17-6-4-14-33-17)28(24(31)22(18)30)9-8-26-10-12-32-13-11-26/h3-7,14,18,20H,8-13H2,1-2H3				lincs	LSM-17118;	;formula	C24H26N4O4S
chebi:103040				(2R,3S,4R)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		InChI=1S/C18H15FN2O2/c19-14-9-5-4-8-13(14)18(23)21-15(10-20)17(16(21)11-22)12-6-2-1-3-7-12/h1-9,15-17,22H,11H2/t15-,16-,17-/m0/s1	BPKNALSRVQDTLI-ULQDDVLXSA-N	C1=CC=C(C=C1)[C@@H]2[C@@H](N([C@H]2C#N)C(=O)C3=CC=CC=C3F)CO	C18H15FN2O2	310.323				lincs	LSM-14386;	;formula	C18H15FN2O2
chebi:92585				1,2-bis(2-methylphenyl)guanidine		239.316	C15H17N3	InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)	OPNUROKCUBTKLF-UHFFFAOYSA-N	CC1=CC=CC=C1NC(=NC2=CC=CC=C2C)N				lincs	LSM-2732;	;formula	C15H17N3
chebi:61988				alpha-maltotetraose		alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose	LUEWUZLMQUOBSB-ZLBHSGTGSA-N	alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucose	maltotetraose	alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp	InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-/m1/s1	OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	alpha-maltotetraose	666.57770	cellotetraose	alpha-D-Glc-(1->4)-alpha-D-Glc-(1->4)-alpha-D-Glc-(1->4)-alpha-D-Glc	C24H42O21				reaxys	4849389;	;formula	C24H42O21;	;pmid	25766777
chebi:271436				N,N-dimethylethanolamine		N-Dimethylaminoethanol	Dimethylaethanolamin	2-(dimethylamino)ethanol	(2-Hydroxyethyl)dimethylamine	DMAE	beta-Dimethylaminoethyl alcohol	InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3	2-Dimethylaminoethanol	UEEJHVSXFDXPFK-UHFFFAOYSA-N	N,N-Dimethyl-N-(beta-hydroxyethyl)amine	89.13620	Dimethylmonoethanolamine	Dimethylethanolamine	2-(N,N-Dimethylamino)ethanol	Dimethyl(2-hydroxyethyl)amine	CN(C)CCO	Deanol	N,N-Dimethyl-2-hydroxyethylamine	N,N-Dimethyl-N-(2-hydroxyethyl)amine	Propamine A	N-(2-Hydroxyethyl)dimethylamine	beta-Hydroxyethyldimethylamine	N,N-Dimethylethanolamine	DMEA	C4H11NO	N,N-dimethylethanolamine	N,N-Dimethyl-2-aminoethanol	Dimethylaminoaethanol	Dimethyl(hydroxyethyl)amine	2-(Dimethylamino)-1-ethanol	Norcholine	N,N-Dimethylaminoethanol		chebi:23981	chebi:32876		wikipedia	Dimethylethanolamine;	;cas	108-01-0;	;hmdb	HMDB32231;	;formula	C4H11NO;	;beilstein	1209235;	;pmid	830732	22300295	6106283	7020434	913228	10930630	17300230	6694079	3361965	850128	6099712	3173167	6679337	15675889	112632	150413	251230;	;reaxys	1209235
chebi:28722		chebi:19852	chebi:1349		3'-dehydro-AMP		3'-Keto-3'-deoxy-AMP	3'-keto-3'-deoxy-AMP	C10H12N5O7P		chebi:3992		kegg	C07025;	;formula	C10H12N5O7P
chebi:78087				tetratriacontapentaenoate		Tetratriacontapentaenoate	[O-]C([*])=O	C34H57O2	497.8152		chebi:76567	chebi:58950		formula	C34H57O2
chebi:38453				1,2-dibenzoylhydrazine		benzoic acid, 2-benzoylhydrazide	O=C(NNC(=O)c1ccccc1)c1ccccc1	InChI=1S/C14H12N2O2/c17-13(11-7-3-1-4-8-11)15-16-14(18)12-9-5-2-6-10-12/h1-10H,(H,15,17)(H,16,18)	dibenzoylhydrazine	N,N'-dibenzoylhydrazine	240.25736	GRRIYLZJLGTQJX-UHFFFAOYSA-N	C14H12N2O2	N'-benzoylbenzohydrazide	1,2-dibenzoylhydrazine	C6H5-CO-NH-NH-CO-C6H5		chebi:35363		cas	787-84-8;	;beilstein	523810;	;gmelin	281733;	;formula	C14H12N2O2
chebi:75583				1,2-dioleoyl-3-palmitoyl-sn-glycerol		TG (18:1(n-9)/18:1(n-9)/16:0)	859.39480	sn-1,2-dioleoyl-3-palmitoyl triglyceride	1,2-di-(9Z)-octadecenoyl-3-hexadecanoyl-sn-glycerol	JFISYPWOVQNHLS-HMOYFKASSA-N	(2S)-3-(hexadecanoyloxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate	CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26-/t52-/m0/s1	C55H102O6		chebi:75848		reaxys	9687116;	;formula	C55H102O6
chebi:115824				N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		BBNOXYVHIXNILT-PNCHPQGNSA-N	InChI=1S/C25H33N3O4/c1-17-14-27(3)18(2)16-32-22-13-20(26-24(29)19-9-7-6-8-10-19)11-12-21(22)25(30)28(4)15-23(17)31-5/h6-13,17-18,23H,14-16H2,1-5H3,(H,26,29)/t17-,18-,23+/m1/s1	439.548	C25H33N3O4	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-27281;	;formula	C25H33N3O4
chebi:125369				(2S,3S,4S,5R)-6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid		C1=CC2=C(C=C1OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C(=CN2)CCN	InChI=1S/C16H20N2O7/c17-4-3-7-6-18-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-6,11-14,16,18-21H,3-4,17H2,(H,22,23)/t11-,12-,13+,14-,16?/m0/s1	C16H20N2O7	QALKNDMLQRCLGT-AKFOCJAPSA-N	352.340				lincs	LSM-36845;	;formula	C16H20N2O7
chebi:77549				(2E,9Z)-hexadecadienoyl-CoA(4-)		(2E,9Z)-hexadecadienoyl-coenzyme A(4-)	BEQWCBBSKHMRCA-HENMZMGOSA-J	(2E,9Z)-hexadecadienoyl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,9Z)-hexadeca-2,9-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	CCCCCC\\C=C/CCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,16-17,24-26,30-32,36,47-48H,4-8,11-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b10-9-,17-16+/t26-,30-,31-,32+,36-/m1/s1	C37H58N7O17P3S	997.88200		chebi:77330	chebi:58856		pmid	16020546;	;formula	C37H58N7O17P3S
chebi:129583				1-[(2S,3R,4S)-2-[(cyclobutylmethylamino)methyl]-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-azetidinyl]-1-propanone		InChI=1S/C25H36N2O2/c1-2-24(29)27-22(16-26-15-18-7-6-8-18)25(23(27)17-28)21-13-11-20(12-14-21)19-9-4-3-5-10-19/h9,11-14,18,22-23,25-26,28H,2-8,10,15-17H2,1H3/t22-,23-,25-/m1/s1	QTISZJALTBDTMO-VDKIKQQVSA-N	396.566	C25H36N2O2	CCC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=C(C=C2)C3=CCCCC3)CNCC4CCC4				lincs	LSM-41134;	;formula	C25H36N2O2
chebi:96097				LSM-7476		InChI=1S/C26H33N3O5/c1-5-7-19-11-22-24(27-12-19)34-23(17(2)13-29(25(22)31)18(3)16-30)15-28(4)14-20-8-6-9-21(10-20)26(32)33/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,32,33)/t17-,18+,23-/m0/s1	FNIHZEFWPVWWQI-IXFSTUDKSA-N	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)CC3=CC=CC(=C3)C(=O)O)C)[C@H](C)CO	467.558	C26H33N3O5		chebi:22723		lincs	LSM-7476;	;formula	C26H33N3O5
chebi:91896				3-[4-[2-[[6-amino-9-[5-(ethylcarbamoyl)-3,4-dihydroxy-2-oxolanyl]-2-purinyl]amino]ethyl]phenyl]propanoic acid		C23H29N7O6	PAOANWZGLPPROA-UHFFFAOYSA-N	CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=C(N=C3N)NCCC4=CC=C(C=C4)CCC(=O)O)O)O	InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)	499.521		chebi:26394		lincs	LSM-1832;	;formula	C23H29N7O6
chebi:86792				lignin cw compound-260		CC(=O)OCCCC1=CC(C=2C=C(CCCOC(C)=O)C=C(C2OC(C)=O)OC)=C(C(=C1)OC)OC(C)=O	InChI=1S/C28H34O10/c1-17(29)35-11-7-9-21-13-23(27(37-19(3)31)25(15-21)33-5)24-14-22(10-8-12-36-18(2)30)16-26(34-6)28(24)38-20(4)32/h13-16H,7-12H2,1-6H3	C28H34O10	UQCVXUMECREBCK-UHFFFAOYSA-N	530.215197288				formula	C28H34O10
chebi:32175				Syrosingopine		Siringina (TN)	C35H42N2O11	Methyl 18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylate 4-hydroxy	Syrosingopine				cas	84-36-6;	;kegg	D01659;	;formula	C35H42N2O11
chebi:108077				6-[2-(2-methoxyphenyl)imino-3-(2-oxolanylmethyl)-4-thiazolyl]-4H-1,4-benzoxazin-3-one		XTOAWMVAZOOIGP-UHFFFAOYSA-N	C23H23N3O4S	437.513	InChI=1S/C23H23N3O4S/c1-28-20-7-3-2-6-17(20)25-23-26(12-16-5-4-10-29-16)19(14-31-23)15-8-9-21-18(11-15)24-22(27)13-30-21/h2-3,6-9,11,14,16H,4-5,10,12-13H2,1H3,(H,24,27)	COC1=CC=CC=C1N=C2N(C(=CS2)C3=CC4=C(C=C3)OCC(=O)N4)CC5CCCO5				lincs	LSM-19454;	;formula	C23H23N3O4S
chebi:9543				thienodolin		LREDECYEGMWOAR-UHFFFAOYSA-N	InChI=1S/C11H7ClN2OS/c12-5-1-2-6-7-4-9(10(13)15)16-11(7)14-8(6)3-5/h1-4,14H,(H2,13,15)	6-chloro-8H-thieno[2,3-b]indole-2-carboxamide	250.70400	C11H7ClN2OS	NC(=O)c1cc2c([nH]c3cc(Cl)ccc23)s1		chebi:29347		kegg	C09245;	;formula	C11H7ClN2OS;	;cas	149127-27-5;	;pmid	22816309;	;knapsack	C00001775;	;reaxys	6370435
chebi:24619				homoserine derivative		homoserine derivatives	homoserines		chebi:83925		formula	
chebi:28081		chebi:9834	chebi:22127		UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine		UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanine	C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O	InChI=1S/C37H60N8O25P2/c1-15(30(53)43-20(35(58)59)8-9-23(48)42-19(7-5-6-11-38)32(55)40-16(2)34(56)57)39-31(54)17(3)66-29-25(41-18(4)47)36(68-21(13-46)27(29)51)69-72(63,64)70-71(61,62)65-14-22-26(50)28(52)33(67-22)45-12-10-24(49)44-37(45)60/h10,12,15-17,19-22,25-29,33,36,46,50-52H,5-9,11,13-14,38H2,1-4H3,(H,39,54)(H,40,55)(H,41,47)(H,42,48)(H,43,53)(H,56,57)(H,58,59)(H,61,62)(H,63,64)(H,44,49,60)/t15-,16+,17+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,36+/m0/s1	UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine	FOEDSVRZGQIXSP-XSOIKTQOSA-N		chebi:35257		kegg	C06432
chebi:51327				1-vinylnaphthalene		1-vinyl naphthalene	C=Cc1cccc2ccccc12	C12H10	IGGDKDTUCAWDAN-UHFFFAOYSA-N	154.20780	1-ethenylnaphthalene	InChI=1S/C12H10/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h2-9H,1H2		chebi:51326		cas	826-74-4;	;beilstein	1209477;	;gmelin	280429;	;formula	C12H10
chebi:60404				D-glucosyl-N-tetracosanoylsphinganine		N-[(2S,3S)-1-(D-glucopyranosyloxy)-3-hydroxyoctadecan-2-yl]tetracosanamide	C48H95NO8	InChI=1S/C48H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h41-43,45-48,50-51,53-55H,3-40H2,1-2H3,(H,49,52)/t41-,42+,43+,45+,46-,47+,48?/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	SNPQGCDJHZAVOB-SOMABOLJSA-N	814.26980	N-lignoceroyldihyroglucocerebroside	Glu-24		chebi:60451		pmid	831265;	;formula	C48H95NO8
chebi:116664				(2S,3S,3aR,9bR)-N,1-diethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		OSVRRGSOHNMBSG-XEYPJELSSA-N	InChI=1S/C22H27N3O3/c1-3-23-21(27)20-17(13-26)16-12-25-18(19(16)24(20)4-2)11-10-15(22(25)28)14-8-6-5-7-9-14/h5-11,16-17,19-20,26H,3-4,12-13H2,1-2H3,(H,23,27)/t16-,17-,19+,20-/m0/s1	C22H27N3O3	CCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@@H]2N1CC)CO	381.469				lincs	LSM-28119;	;formula	C22H27N3O3
chebi:129602				(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-N-cyclohexyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		GOUONEUIFNIXIX-RIPCNWKXSA-N	548.537	C26H34BrN3O3S	InChI=1S/C26H34BrN3O3S/c1-26(2,3)34(33)30-16-18-15-21(25(32)28-20-10-5-4-6-11-20)29-24(23(18)22(30)12-13-31)17-8-7-9-19(27)14-17/h7-9,14-15,20,22,31H,4-6,10-13,16H2,1-3H3,(H,28,32)/t22-,34-/m0/s1	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC(=CC=C3)Br)C(=O)NC4CCCCC4				lincs	LSM-41153;	;formula	C26H34BrN3O3S
chebi:34535				ampicillin sodium		monosodium D-(-)-6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate	sodium ampicillin	371.38771	Ampicillin sodium	D(-)-alpha-aminobenzylpenicillin sodium salt	Austrapen	C16H18N3O4S.Na	sodium D-(-)-alpha-aminobenzylpenicillin	[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O	sodium 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate	sodium (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	Binotal	KLOHDWPABZXLGI-YWUHCJSESA-M	ampicillin natrium	InChI=1S/C16H19N3O4S.Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1				beilstein	5403793;	;drugbank	DB00415;	;kegg	D02119	C13652;	;formula	C16H18N3O4S.Na;	;cas	69-52-3
chebi:112171				2-[[2-furanyl(oxo)methyl]hydrazo]-N-(2-methoxy-5-methylphenyl)-2-oxoacetamide		TUDPHOXMLPYINP-UHFFFAOYSA-N	317.297	CC1=CC(=C(C=C1)OC)NC(=O)C(=O)NNC(=O)C2=CC=CO2	C15H15N3O5	InChI=1S/C15H15N3O5/c1-9-5-6-11(22-2)10(8-9)16-14(20)15(21)18-17-13(19)12-4-3-7-23-12/h3-8H,1-2H3,(H,16,20)(H,17,19)(H,18,21)		chebi:22475		lincs	LSM-23583;	;formula	C15H15N3O5
chebi:93874				2-[2-(methylsulfamoyl)-5-(trifluoromethyl)phenyl]sulfinylbenzoic acid		CNS(=O)(=O)C1=C(C=C(C=C1)C(F)(F)F)S(=O)C2=CC=CC=C2C(=O)O	C15H12F3NO5S2	407.387	InChI=1S/C15H12F3NO5S2/c1-19-26(23,24)13-7-6-9(15(16,17)18)8-12(13)25(22)11-5-3-2-4-10(11)14(20)21/h2-8,19H,1H3,(H,20,21)	PINDQHQXJFMBBT-UHFFFAOYSA-N				lincs	LSM-4448;	;formula	C15H12F3NO5S2
chebi:89728				1-Methoxy-4-methylbenzene		CHLICZRVGGXEOD-UHFFFAOYSA-N	4-Methoxybenzylradical	122.165	P-Cresol methyl ether	Methyl p-cresyl ether	Methyl-para-cresol	C8H10O	4-Methylanisole	P-Cresyl methyl ether	Para-methoxytoluene	CC1=CC=C(C=C1)OC	Para-methyl anisol	FEMA 2681	1-Methyl-4-methoxybenzene	p-Methyl-Anisole	Methyl p-cresol	1-Methoxy-4-methyl-Benzene	1-methoxy-4-methylbenzene	4-Methyl anisole	Methyl p-tolyl ether	P-Methoxytoluene	Para-methylanisole	4-Methoxytoluene	P-Tolyl methyl ether	4-Methylphenol methyl ether	Methyl 4-methylphenyl ether	Para-cresyl methyl ether	InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3	Methyl p-methylphenyl ether	Para-methyl anisole	4-Methoxy-Toluene	4-Methyl-1-methoxybenzene	P-Methylanisol	4-Methylmethoxybenzene	P-Methylanisole		chebi:51683		cas	104-93-8;	;hmdb	HMDB32076;	;pmid	19167006;	;formula	C8H10O
chebi:64692				N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine		C12H26N4O3	N(6)-(5-amino-D-isoleucyl)-L-lysine	InChI=1S/C12H26N4O3/c1-8(5-6-13)10(15)11(17)16-7-3-2-4-9(14)12(18)19/h8-10H,2-7,13-15H2,1H3,(H,16,17)(H,18,19)/t8-,9+,10-/m1/s1	C[C@H](CCN)[C@@H](N)C(=O)NCCCC[C@H](N)C(O)=O	274.35980	PBUWDBPUDWMXGC-KXUCPTDWSA-N		chebi:46761		formula	C12H26N4O3
chebi:114344				LSM-25804		470.564	InChI=1S/C23H22N2O5S2/c1-8-3-5-10(6-4-8)13-14-11-7-12(17(14)31-19-18(13)32-23(30)24-19)16-15(11)20(26)25(21(16)27)9(2)22(28)29/h3-6,9,11-17H,7H2,1-2H3,(H,24,30)(H,28,29)	CC1=CC=C(C=C1)C2C3C4CC(C3SC5=C2SC(=O)N5)C6C4C(=O)N(C6=O)C(C)C(=O)O	PNJWLTBJBFDYNO-UHFFFAOYSA-N	C23H22N2O5S2				lincs	LSM-25804;	;formula	C23H22N2O5S2
chebi:103627				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		JEEWDARUSPNTGW-BCVXLEMTSA-N	610.785	InChI=1S/C34H50N4O6/c1-23(2)35-34(42)37(6)21-31-24(3)20-38(25(4)22-39)33(41)29-19-28(36-32(40)18-27-13-8-7-9-14-27)15-16-30(29)44-26(5)12-10-11-17-43-31/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H,35,42)(H,36,40)/t24-,25+,26+,31+/m0/s1	C34H50N4O6	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14971;	;formula	C34H50N4O6
chebi:61174				mycobactin T:iron		[(2R)-4-{[(3S)-1-(hydroxy-kappaO)-2-(oxo-kappaO)azepan-3-yl]amino}-4-oxobutan-2-yl N6-hydroxy-kO-N(2)-({(4R)-2-[2-(hydroxy-kappaO)phenyl]-4,5-dihydro-1,3-oxazol-4-yl-kappaN}carbonyl)-N(6)-icosanoyl-L-lysinatato(3-)]iron(3+)	InChI=1S/C46H73N5O10.Fe/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-42(54)50(58)31-24-23-28-38(48-43(55)39-34-60-44(49-39)36-26-20-21-29-40(36)52)46(57)61-35(2)33-41(53)47-37-27-22-25-32-51(59)45(37)56;/h20-21,26,29,35,37-39,52H,3-19,22-25,27-28,30-34H2,1-2H3,(H,47,53)(H,48,55);/q-2;+6/p-1/t35-,37+,38+,39-;/m1./s1	CCCCCCCCCCCCCCCCCCCC(=O)N1CCCC[C@@H]2NC(=O)[C@H]3COC4=[N+]3[Fe+]3(ON5CCCC[C@H](NC(=O)C[C@@H](C)OC2=O)C5=[O+]3)(Oc2ccccc42)O1	QSWJDCVMTHKQCM-IQLGBCCESA-M	C46H72FeN5O10	910.93500				pmid	10419938;	;formula	C46H72FeN5O10
chebi:104239				4-[2-[2,4-bis(4-ethoxyphenyl)-6-methyl-1-pyridin-1-iumyl]ethyl]morpholine		CCOC1=CC=C(C=C1)C2=CC(=[N+](C(=C2)C)CCN3CCOCC3)C4=CC=C(C=C4)OCC	InChI=1S/C28H35N2O3/c1-4-32-26-10-6-23(7-11-26)25-20-22(3)30(15-14-29-16-18-31-19-17-29)28(21-25)24-8-12-27(13-9-24)33-5-2/h6-13,20-21H,4-5,14-19H2,1-3H3/q+1	XITSNPPPOFRDTN-UHFFFAOYSA-N	C28H35N2O3	447.590				lincs	LSM-15604;	;formula	C28H35N2O3
chebi:121499				3-(3-aminophenyl)-2-propenoic acid		C9H9NO2	C1=CC(=CC(=C1)N)C=CC(=O)O	JNXMJSYJCFTLJB-UHFFFAOYSA-N	163.174	InChI=1S/C9H9NO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,10H2,(H,11,12)		chebi:23252		lincs	LSM-32942;	;formula	C9H9NO2
chebi:106483				(5R,6S,9S)-14-[(4-chlorophenyl)sulfonylamino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		JVEUQFVGQSVVLY-MHPIHPPYSA-N	581.126	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	InChI=1S/C27H37ClN4O6S/c1-17(2)29-27(34)32-14-18(3)25(37-6)15-31(5)26(33)23-12-9-21(13-24(23)38-16-19(32)4)30-39(35,36)22-10-7-20(28)8-11-22/h7-13,17-19,25,30H,14-16H2,1-6H3,(H,29,34)/t18-,19-,25-/m0/s1	C27H37ClN4O6S		chebi:24995		lincs	LSM-17841;	;formula	C27H37ClN4O6S
chebi:51205				cyclopropene		C3H4	C1C=C1	1-cyclopropene	InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2	40.06386	OOXWYYGXTJLWHA-UHFFFAOYSA-N	cyclopropene				wikipedia	Cyclopropene;	;beilstein	2035867;	;formula	C3H4;	;gmelin	259375;	;cas	2781-85-3;	;reaxys	2035867
chebi:58936				2,4-dihydroxyhept-2-enedioate		C7H8O6	2,4-dihydroxyhept-2-enedioate anion	APNIDHDQYISZAE-UHFFFAOYSA-L	2,4-dihydroxyhept-2-enedioate	2,4-Dihydroxyhept-2-1,7-dioate	InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)/p-2	OC(CCC([O-])=O)C=C(O)C([O-])=O	188.13480	2,4-Dihydroxyhept-2-enedioic acid		chebi:28965		kegg	C06201;	;formula	C7H8O6
chebi:108251				N-tert-butyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide		283.364	C15H25NO4	PLNPBKIDHMPJCC-UHFFFAOYSA-N	CC1(CC2(CCO1)C(CC(=O)O2)C(=O)NC(C)(C)C)C	InChI=1S/C15H25NO4/c1-13(2,3)16-12(18)10-8-11(17)20-15(10)6-7-19-14(4,5)9-15/h10H,6-9H2,1-5H3,(H,16,18)				lincs	LSM-19628;	;formula	C15H25NO4
chebi:95519				LSM-6898		C25H32FN3O5S	InChI=1S/C25H32FN3O5S/c1-5-7-19-10-11-24-22(12-19)34-23(17(2)14-29(18(3)16-30)35(24,32)33)15-28(4)25(31)27-21-9-6-8-20(26)13-21/h5-13,17-18,23,30H,14-16H2,1-4H3,(H,27,31)/t17-,18+,23-/m1/s1	505.604	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)NC3=CC(=CC=C3)F)C)[C@@H](C)CO	PICQTSXUFYQQHP-IEGUWTFLSA-N				lincs	LSM-6898;	;formula	C25H32FN3O5S
chebi:129457				(6R,7R,8S)-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-4-(phenylmethyl)sulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		486.584	C28H26N2O4S	FRCJHAJPTLPMOO-ZRRKCSAHSA-N	InChI=1S/C28H26N2O4S/c31-19-26-28(24-15-13-22(14-16-24)12-11-21-7-3-1-4-8-21)25-17-29(18-27(32)30(25)26)35(33,34)20-23-9-5-2-6-10-23/h1-10,13-16,25-26,28,31H,17-20H2/t25-,26+,28+/m0/s1	C1[C@H]2[C@H]([C@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5				lincs	LSM-41008;	;formula	C28H26N2O4S
chebi:37009		chebi:19858	chebi:1351	chebi:1355	chebi:1360	chebi:36997	chebi:1356		ribonucleoside 3'-monophosphate		3'-phosphoribonucleotides	3'-Ribonucleotide	3'-Nucleoside monophosphate	228.13700	3'-Phosphomononucleotides	C[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O	C5H10O7PR	ribonucleoside 3'-monophosphates		chebi:37013	chebi:26558		kegg	C02508;	;formula	C5H10O7PR
chebi:84203				15-hydroxypentadecanoate		C15H29O3	OCCCCCCCCCCCCCCC([O-])=O	15-hydroxypentadecanoate	BZUNJUAMQZRJIP-UHFFFAOYSA-M	InChI=1S/C15H30O3/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(17)18/h16H,1-14H2,(H,17,18)/p-1	257.38950		chebi:76307	chebi:57560		metacyc	CPD-11594;	;formula	C15H29O3;	;pmid	15984864
chebi:73523				Leu-Ser		XGDCYUQSFDQISZ-BQBZGAKWSA-N	C9H18N2O4	L-S	InChI=1S/C9H18N2O4/c1-5(2)3-6(10)8(13)11-7(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6-,7-/m0/s1	leucylserine	218.25020	CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(O)=O	L-leucyl-L-serine	LS	L-Leu-L-Ser		chebi:46761		hmdb	HMDB28938;	;reaxys	1727668;	;formula	C9H18N2O4
chebi:131102				(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C31H45Cl2N3O4	594.614	InChI=1S/C31H45Cl2N3O4/c1-21-17-36(22(2)20-37)31(38)26-16-25(34(4)5)11-13-29(26)40-23(3)9-7-8-14-39-30(21)19-35(6)18-24-10-12-27(32)28(33)15-24/h10-13,15-16,21-23,30,37H,7-9,14,17-20H2,1-6H3/t21-,22-,23-,30+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC(=C(C=C3)Cl)Cl	HDXBPNDJZFTSGZ-BCSOFFBWSA-N		chebi:24995		lincs	LSM-42650;	;formula	C31H45Cl2N3O4
chebi:74262				(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA(4-)		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C57H96N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,44-46,50-52,56,67-68H,4,7,10,13,16,19-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1	(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA	C36:5(omega-3)-CoA(4-)	21cis,24cis,27cis,30cis,33cis-hexatriacontapentaenoyl-CoA(4-)	(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-coenzyme A(4-)	C57H92N7O17P3S	JDXCYLYZGNBUBN-WHAHIZGXSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(21Z,24Z,27Z,30Z,33Z)-hexatriaconta-21,24,27,30,33-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	1272.36300		chebi:77330		formula	C57H92N7O17P3S
chebi:47035				A,D-di-p-benzi[28]hexaphyrin(1.1.1.1.1.1)		(2E,7Z,11E,17E,22Z,26E)-7,22-diphenyl-2,12,17,27-tetrakis(2,4,6-trimethylphenyl)-33,34,37,38-tetraazaheptacyclo[26.2.2.2(13,16).1(3,6).1(8,11).1(18,21).1(23,26)]octatriaconta-1(30),2,4,6(38),7,9,11,13,15,17,19,21(34),22,24,26,28,31,35-octadecaene	InChI=1S/C82H72N4/c1-47-39-51(5)73(52(6)40-47)79-61-23-25-62(26-24-61)80(74-53(7)41-48(2)42-54(74)8)70-37-33-67(85-70)78(60-21-17-14-18-22-60)68-34-38-72(86-68)82(76-57(11)45-50(4)46-58(76)12)64-29-27-63(28-30-64)81(75-55(9)43-49(3)44-56(75)10)71-36-32-66(84-71)77(59-19-15-13-16-20-59)65-31-35-69(79)83-65/h13-46,83,86H,1-12H3/b77-65-,77-66-,78-67-,78-68-,79-61-,79-69+,80-62-,80-70+,81-63-,81-71+,82-64-,82-72+	Cc1cc(C)c(c(C)c1)-c1c2ccc(cc2)c(-c2c(C)cc(C)cc2C)c2ccc([nH]2)c(-c2ccccc2)c2ccc(n2)c(-c2c(C)cc(C)cc2C)c2ccc(cc2)c(-c2c(C)cc(C)cc2C)c2ccc([nH]2)c(-c2ccccc2)c2ccc1n2	LRCARASSIHYXNY-PNIUQBLJSA-N	C82H72N4	1113.47604				formula	C82H72N4
chebi:28339		chebi:25003	chebi:6354		lactose 6'-phosphate		OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1	4-O-(6-O-phosphono-beta-D-galactopyranosyl)-D-glucopyranose	6-O-phosphono-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	C12H23O14P	422.27640	ITPHOIFCAFNCLL-QKKXKWKRSA-N	Lactose 6-phosphate				kegg	G10517	C05396;	;hmdb	HMDB06789;	;reaxys	5649479;	;formula	C12H23O14P;	;metacyc	CPD-15973
chebi:83258				fenamidone		(5S)-3-anilino-5-methyl-2-(methylsulfanyl)-5-phenyl-3,5-dihydro-4H-imidazol-4-one	(5S)-3,5-dihydro-5-methyl-2-(methylthio)-5-phenyl-3-(phenylamino)-4H-imidazol-4-one	InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1	LMVPQMGRYSRMIW-KRWDZBQOSA-N	C17H17N3OS	1-Anilino-4-methyl-2-methylthio-4-phenylimidazolin-5-one	(S)-1-anilino-4-methyl-2-methylthio-4-phenylimidazolin-5-one	CSC1=N[C@](C)(C(=O)N1Nc1ccccc1)c1ccccc1	311.40100		chebi:16385	chebi:35363		wikipedia	Fenamidone;	;pesticides	fenamidone;	;formula	C17H17N3OS;	;cas	161326-34-7;	;patent	US2010029776;	;pmid	22102420	24041529	21726147	22349284	17763039;	;reaxys	11336737
chebi:95397				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3	C30H45N3O6S	575.762	InChI=1S/C30H45N3O6S/c1-22-19-33(23(2)21-34)30(35)27-18-25(31(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-32(6)40(36,37)26-13-8-7-9-14-26/h7-9,13-16,18,22-24,29,34H,10-12,17,19-21H2,1-6H3/t22-,23-,24+,29+/m0/s1	GPFIDTWNGXWRJK-PHBCIFJZSA-N		chebi:24995		lincs	LSM-6776;	;formula	C30H45N3O6S
chebi:82985				mevinolinic acid		CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12	Lovastatin acid	InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1	MK 819	L 154819	(3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid	QLJODMDSTUBWDW-BXMDZJJMSA-N	MSD 803 acid	Monacolinic K acid	L-154819	422.55490	C24H38O6		chebi:35748	chebi:35972		cas	75225-51-3;	;pmid	24534845	9585793	23352857	9050262	11831543	12927388	24990555	12369143	11372002	22995742	23227093	19530726	3988710	12434405	6665743;	;formula	C24H38O6;	;reaxys	4574661
chebi:116027				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C20H31N3O4	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN[C@H](CO2)C)C)OC)C	ACBVZQMFXFPRGI-GLJUWKHASA-N	377.479	InChI=1S/C20H31N3O4/c1-6-19(24)22-15-7-8-16-17(9-15)27-12-14(3)21-10-13(2)18(26-5)11-23(4)20(16)25/h7-9,13-14,18,21H,6,10-12H2,1-5H3,(H,22,24)/t13-,14+,18+/m1/s1		chebi:24995		lincs	LSM-27483;	;formula	C20H31N3O4
chebi:118960				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-propyl-1-triazolyl)ethyl]-3-oxanyl]cyclohexanecarboxamide		CCCC1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3CCCCC3	InChI=1S/C20H34N4O3/c1-2-6-16-13-24(23-22-16)12-11-17-9-10-18(19(14-25)27-17)21-20(26)15-7-4-3-5-8-15/h13,15,17-19,25H,2-12,14H2,1H3,(H,21,26)/t17-,18-,19+/m0/s1	C20H34N4O3	GHLUFTIHFDMMKJ-GBESFXJTSA-N	378.510				lincs	LSM-30409;	;formula	C20H34N4O3
chebi:58028				6-O-sulfonato-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->6)-alpha-D-Glc-(1->3)-1-O-alkyl-2-O-acylglycerol		C22H35O22SR2	683.56500	O[C@H]1[C@H](O)[C@@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](OCC(CO[*])OC([*])=O)[C@@H]1O	6-sulfo-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl-(1->3)-1-alkyl-2-acylglycerol		chebi:58958		formula	C22H35O22SR2
chebi:40538				benzylamine		107.15310	InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2	C7H9N	1-phenylmethanamine	(aminomethyl)benzene	alpha-aminotoluene	BENZYLAMINE	monobenzylamine	N-benzylamine	(phenylmethyl)amine	WGQKYBSKWIADBV-UHFFFAOYSA-N	moringine	NCc1ccccc1	omega-aminotoluene	Benzenemethanamine		chebi:18000	chebi:32877		wikipedia	Benzylamine;	;lincs	LSM-3700;	;kegg	C15562;	;formula	C7H9N;	;beilstein	741984;	;pdbechem	ABN;	;reaxys	741984;	;cas	100-46-9;	;hmdb	HMDB33871;	;gmelin	49783;	;metacyc	BENZYLAMINE;	;drugbank	DB02464;	;pmid	11305323	24129580	12569987	17435633	1388821
chebi:48345				pyrazinecarboxylic acid		pyrazinecarboxylic acids		chebi:33575		formula	
chebi:111146				N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C	InChI=1S/C30H49N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23+,28+/m1/s1	VTJNXDUZLOWMHH-FZVPRWPTSA-N	531.728	C30H49N3O5		chebi:24995		lincs	LSM-22589;	;formula	C30H49N3O5
chebi:34879				NS 1619		Oc1ccc(cc1-n1c2ccc(cc2[nH]c1=O)C(F)(F)F)C(F)(F)F	1-[2-hydroxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-dihydro-2H-benzimidazol-2-one	InChI=1S/C15H8F6N2O2/c16-14(17,18)7-1-3-10-9(5-7)22-13(25)23(10)11-6-8(15(19,20)21)2-4-12(11)24/h1-6,24H,(H,22,25)	NS1619	362.22660	NS-1619	1-(2'-hydroxy-5'-trifluoromethylphenyl)-5-trifluoromethyl-2(3H)-benzimidazolone	C15H8F6N2O2	5-trifluoromethyl-2,3-dihydro-1-(5-trifluoromethyl-2-hydroxyphenyl)-1H-2-oxo-benzimidazole	YLFMCMWKHSDUCT-UHFFFAOYSA-N	1,3-dihydro-1-[2-hydroxy-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-benzimidazol-2-one				lincs	LSM-3206;	;kegg	C13833;	;formula	C15H8F6N2O2;	;cas	153587-01-0;	;pmid	24813114	7589189	21415309	15543339	18706395	24398773	9151934	21441626	24497961	7534190;	;reaxys	8165035
chebi:122988				N-[(1S,3R,4aR,9aS)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		HIMABYNGDRMZAM-OEZGUAFWSA-N	C29H27FN2O7	InChI=1S/C29H27FN2O7/c30-18-3-1-2-16(8-18)13-31-27(34)12-20-11-22-21-10-19(5-7-23(21)39-28(22)26(14-33)38-20)32-29(35)17-4-6-24-25(9-17)37-15-36-24/h1-10,20,22,26,28,33H,11-15H2,(H,31,34)(H,32,35)/t20-,22-,26+,28+/m1/s1	534.533	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC(=CC=C6)F				lincs	LSM-34431;	;formula	C29H27FN2O7
chebi:42730				[(2R,3R,4R,5R)-5-(guanin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate		559.31594	[(2R,3R,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE	C15H23N5O14P2	[H]O[C@@]1([H])C([H])([H])O[C@]([H])(C([H])([H])O[P@](=O)(O[H])O[P@@](=O)(O[H])OC([H])([H])[C@@]2([H])O[C@@]([H])(n3c([H])nc4c3nc(N([H])[H])n([H])c4=O)[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]1([H])O[H]	[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)	NOLLEWZDVQOFJY-DCLLCRAESA-N	InChI=1S/C15H23N5O14P2/c16-15-18-12-8(13(25)19-15)17-4-20(12)14-11(24)10(23)7(33-14)3-32-36(28,29)34-35(26,27)31-2-6-9(22)5(21)1-30-6/h4-7,9-11,14,21-24H,1-3H2,(H,26,27)(H,28,29)(H3,16,18,19,25)/t5-,6+,7+,9-,10-,11+,14+/m0/s1				pdbechem	G2R;	;formula	C15H23N5O14P2
chebi:107290				3-[(2-methoxyphenyl)methyl]-5-[1-[(4-methylphenyl)-oxomethyl]-4-piperidinyl]-2H-triazolo[4,5-d]pyrimidin-7-one		458.513	VUDQEIJLVGVDEK-UHFFFAOYSA-N	C25H26N6O3	CC1=CC=C(C=C1)C(=O)N2CCC(CC2)C3=NC(=O)C4=NNN(C4=N3)CC5=CC=CC=C5OC	InChI=1S/C25H26N6O3/c1-16-7-9-18(10-8-16)25(33)30-13-11-17(12-14-30)22-26-23-21(24(32)27-22)28-29-31(23)15-19-5-3-4-6-20(19)34-2/h3-10,17,29H,11-15H2,1-2H3		chebi:22702		lincs	LSM-18644;	;formula	C25H26N6O3
chebi:86262				D-kynurenine		(2R)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid	208.21390	YGPSJZOEDVAXAB-MRVPVSSYSA-N	N[C@H](CC(=O)c1ccccc1N)C(O)=O	InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m1/s1	C10H12N2O3		chebi:28683	chebi:16733		cas	13441-51-5;	;pmid	24158577	26041992	25030849;	;formula	C10H12N2O3;	;reaxys	3206278
chebi:115823				(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		InChI=1S/C25H41N5O5/c1-15(2)26-24(32)28-19-9-10-21-20(11-19)23(31)29(7)13-22(34-8)17(5)12-30(18(6)14-35-21)25(33)27-16(3)4/h9-11,15-18,22H,12-14H2,1-8H3,(H,27,33)(H2,26,28,32)/t17-,18-,22-/m1/s1	C25H41N5O5	VGIZUFWCBMAECV-JBYIUTFZSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	491.625		chebi:24995		lincs	LSM-27280;	;formula	C25H41N5O5
chebi:6484				liothyronine sodium		Monosodium L-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)alanine	sodium (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate	C15H11I3NO4.Na	[Na+].N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O	672.95530	Cytomel	Triostat	SBXXSUDPJJJJLC-YDALLXLXSA-M	3,3',5-Triiodo-L-thyronine sodium	InChI=1S/C15H12I3NO4.Na/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;/h1-4,6,12,20H,5,19H2,(H,21,22);/q;+1/p-1/t12-;/m0./s1	3,3',5-Triiodothyronine sodium salt	C15H11I3NNaO4				wikipedia	Liothyronine_Sodium;	;cas	55-06-1;	;kegg	D01011;	;formula	C15H11I3NNaO4	C15H11I3NO4.Na;	;beilstein	8179867;	;pmid	17634708
chebi:15602		chebi:18545	chebi:186	chebi:10865		(2S)-2-[(R)-1-carboxyethylamino]pentanoate		(2S)-2-{[(1R)-1-carboxyethyl]amino}valerate	(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate	(2S)-2-{[1-(R)-carboxyethyl]amino}pentanoate	AMDDRMIFTJHJGD-RITPCOANSA-M	188.20110	N-[(1R)-1-carboxyethyl]-L-norvalinate	CCC[C@H](N[C@H](C)C(O)=O)C([O-])=O	InChI=1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m1/s1	(2S)-2-{[(1R)-1-carboxyethyl]amino}pentanoate	C8H14NO4		chebi:35695		kegg	C06326;	;formula	C8H14NO4
chebi:128914				1,3-benzodioxol-5-yl-[(8S,9S,10R)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		C[C@@H](C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O	UELXIDKHDZHDNE-LWQANXONSA-N	InChI=1S/C27H30N2O5/c1-18(31)4-5-19-6-8-20(9-7-19)26-22-15-28(12-2-3-13-29(22)23(26)16-30)27(32)21-10-11-24-25(14-21)34-17-33-24/h6-11,14,18,22-23,26,30-31H,2-3,12-13,15-17H2,1H3/t18-,22+,23-,26-/m0/s1	C27H30N2O5	462.539				lincs	LSM-40466;	;formula	C27H30N2O5
chebi:87319				diethyl glutarate		OUWSNHWQZPEFEX-UHFFFAOYSA-N	CCOC(=O)CCCC(=O)OCC	188.22090	glutaric acid diethyl ester	diethyl 1,3-propanedicarboxylate	InChI=1S/C9H16O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h3-7H2,1-2H3	diethyl pentanedioate	C9H16O4				cas	818-38-2;	;hmdb	HMDB59879;	;reaxys	1777327;	;formula	C9H16O4
chebi:109610				N,N-diethyl-4-[[5-oxo-6-(phenylmethyl)-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzenesulfonamide		C24H26N4O3S	450.555	ZFRCKALEJSTNHE-UHFFFAOYSA-N	CCN(CC)S(=O)(=O)C1=CC=C(C=C1)NC2C3=C(C=CC=N3)C(=O)N2CC4=CC=CC=C4	InChI=1S/C24H26N4O3S/c1-3-27(4-2)32(30,31)20-14-12-19(13-15-20)26-23-22-21(11-8-16-25-22)24(29)28(23)17-18-9-6-5-7-10-18/h5-16,23,26H,3-4,17H2,1-2H3		chebi:35358		lincs	LSM-21038;	;formula	C24H26N4O3S
chebi:91200				ficusequilignan A		guaiacylglycerol beta-medioresinol ether	PFZFCRCFYYFTPE-UHFFFAOYSA-N	584.612	C31H36O11	InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(34)27(13-32)42-22-8-6-17(10-24(22)37-2)30-19-14-41-31(20(19)15-40-30)18-11-25(38-3)29(35)26(12-18)39-4/h5-12,19-20,27-28,30-35H,13-15H2,1-4H3	2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol	G(8-O-4)G(8-8)S	C1OC(C2COC(C12)C3=CC(=C(C(=C3)OC)O)OC)C4=CC=C(C(=C4)OC)OC(C(C=5C=C(C(=CC5)O)OC)O)CO		chebi:15734	chebi:35681	chebi:51681		reaxys	8814167;	;formula	C31H36O11;	;pmid	25457500
chebi:124238				N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO	InChI=1S/C29H38ClN3O6S/c1-19-16-33(20(2)18-34)29(36)25-15-23(31-28(35)21-7-5-4-6-8-21)11-14-26(25)39-27(19)17-32(3)40(37,38)24-12-9-22(30)10-13-24/h9-15,19-21,27,34H,4-8,16-18H2,1-3H3,(H,31,35)/t19-,20-,27-/m0/s1	C29H38ClN3O6S	592.149	NJHUJZWBYRHXDV-OSOCVKALSA-N		chebi:35358		lincs	LSM-35680;	;formula	C29H38ClN3O6S
chebi:88906				PC(14:1(9Z)/18:2(9Z,12Z))		GPCho(14:1w5/18:2w6)	PC(14:1/18:2)	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(14:1/18:2)	727.993	GPCho(32:3)	Lecithin	trimethyl(2-{[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium	InChI=1S/C40H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h13-16,19-20,38H,6-12,17-18,21-37H2,1-5H3/b15-13-,16-14-,20-19-/t38-/m1/s1	1-Myristoleoyl-2-linoleoyl-sn-glycero-3-phosphocholine	PC(32:3)	PC(14:1w5/18:2w6)	PC(14:1n5/18:2n6)	GPCho(14:1n5/18:2n6)	Phosphatidylcholine(14:1/18:2)	C40H74NO8P	Phosphatidylcholine(14:1w5/18:2w6)	PC aa C32:3	Phosphatidylcholine(14:1n5/18:2n6)	FLXFESILEUFIBE-SHAXIEEXSA-N	Phosphatidylcholine(32:3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07907;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C40H74NO8P;	;pmid	24023812
chebi:67025				N-(2-hydroxydocosanoyl)-4-hydroxysphinganine		InChI=1S/C40H81NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38(44)40(46)41-36(35-42)39(45)37(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h36-39,42-45H,3-35H2,1-2H3,(H,41,46)/t36-,37+,38?,39-/m0/s1	N-(2-hydroxydocosanoyl)phytosphingosine	Cer(t18:0/22:0(2OH))	N-(2-hydroxydocosanoyl)phytoceramide	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	656.07480	C40H81NO5	XJDLBNONNWFVMN-JTSUEBPGSA-N	N-(2-hydroxydocosanoyl)-4R-hydroxysphinganine	phytosphingosine-2-hydroxy-22:0	PHC-C 18:0/22:0	N-(2-hydroxydocosanoyl)-hydroxysphinganine		chebi:31998		metacyc	CPD-8456;	;formula	C40H81NO5;	;lipid_maps_instance	LMSP02030018
chebi:8435		chebi:59073		prochlorperazine		Procloperazine	Prochlorpromazine	3-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine	2-Chloro-10-(3-(1-methyl-4-piperazinyl)propyl)-phenothiazine	InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3	373.94300	3-Chloro-10-(3-(1-methyl-4-piperazinyl)propyl)phenothiazine	Prochlorperazine	Prochlorpermazine	proclorperazina	Prochlorperazin	prochlorperazinum	Chloro-3 (N-methylpiperazinyl-3 propyl)-10 phenothiazine	2-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine	2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine	N-(gamma-(4'-Methylpiperazinyl-1')propyl)-3-chlorophenothiazine	C20H24ClN3S	WIKYUJGCLQQFNW-UHFFFAOYSA-N	CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1	prochlorperazine				wikipedia	Prochlorperazine;	;beilstein	48537;	;lincs	LSM-2436;	;kegg	D00493	C07403;	;hmdb	HMDB14577;	;formula	C20H24ClN3S	373.94300;	;drugbank	DB00433;	;cas	58-38-8;	;patent	FR1167627	US2902484	GB780193;	;pmid	13808146	1650428	20825390	4891872;	;reaxys	48537
chebi:76567				polyunsaturated fatty acid anion		PUFA	polyunsaturated fatty acid anions		chebi:2580		
chebi:70317				methyl 4alpha-methylergost-8,24(28)-diene-3,11-dion-26-oate		C30H44O4	JVQOVXPSHOWVQH-ZSGULCPNSA-N	InChI=1S/C30H44O4/c1-17(19(3)28(33)34-7)8-9-18(2)22-12-13-24-21-10-11-23-20(4)25(31)14-15-29(23,5)27(21)26(32)16-30(22,24)6/h18-20,22-24H,1,8-16H2,2-7H3/t18-,19?,20+,22-,23+,24+,29+,30-/m1/s1	methyl antcinate A	[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C(=O)OC	468.66800				pmid	21028898;	;formula	C30H44O4
chebi:28220		chebi:19401		2,6-dihydroxypseudooxynicotine		1-(2,6-dihydroxypyridin-3-yl)-4-(methylamino)butan-1-one	210.22984	CNCCCC(=O)c1ccc(O)nc1O	JJJLAXLRPLCXNT-UHFFFAOYSA-N	C10H14N2O3	InChI=1S/C10H14N2O3/c1-11-6-2-3-8(13)7-4-5-9(14)12-10(7)15/h4-5,11H,2-3,6H2,1H3,(H2,12,14,15)		chebi:76224		um-bbd_compid	c0469;	;kegg	C15986;	;reaxys	394128;	;formula	C10H14N2O3;	;metacyc	CPD-113
chebi:66841				7-oxohernangerine		321.28360	IVWNIIWOWTWWKH-UHFFFAOYSA-N	InChI=1S/C18H11NO5/c1-22-17-10(20)3-2-9-13(17)14-12-8(4-5-19-15(12)16(9)21)6-11-18(14)24-7-23-11/h2-6,20H,7H2,1H3	C18H11NO5	COc1c(O)ccc2C(=O)c3nccc4cc5OCOc5c(-c12)c34	11-hydroxy-12-methoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one		chebi:35618	chebi:3992		reaxys	9286227;	;formula	C18H11NO5;	;pmid	12237535
chebi:52285				1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside		ZGXSCMBZZVXWGF-BSEFFJTHSA-N	InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+,13-,15+/m0/s1	444.45500	N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	1-O-[2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranosyl]-1D-myo-inositol	C15H28N2O11S	1D-myo-inositol 2-(L-cysteinyl)amido-2-deoxy-alpha-D-glucopyranoside		chebi:37449		formula	C15H28N2O11S
chebi:68101				bonianic acid B, (rel)-		[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@@](C)([C@H](CC[C@@]44C[C@@]34CC[C@]12C)OC(C)=O)C(O)=O)[C@H](C)CCC(=O)C(C)C	rel-(3beta,9beta)-3-Acetoxy-24-oxo-9,19-cyclolanostan-28-oic acid	ZVKOTDKTSIZJGD-RCYNUSLWSA-N	514.73640	C32H50O5	InChI=1S/C32H50O5/c1-19(2)23(34)9-8-20(3)22-12-14-29(6)24-10-11-25-30(7,27(35)36)26(37-21(4)33)13-15-31(25)18-32(24,31)17-16-28(22,29)5/h19-20,22,24-26H,8-18H2,1-7H3,(H,35,36)/t20-,22-,24+,25+,26+,28-,29+,30+,31-,32+/m1/s1	rel-3beta-O-acetylcycloart-24-one-28-oic acid				pmid	21469696;	;formula	C32H50O5
chebi:28391		chebi:8958	chebi:22047		S(8)-glutaryldihydrolipoamide		InChI=1S/C13H23NO4S2/c14-11(15)5-2-1-4-10(19)8-9-20-13(18)7-3-6-12(16)17/h10,19H,1-9H2,(H2,14,15)(H,16,17)	S-Glutaryldihydrolipoamide	321.45806	PWTIHZUSTBSVGF-UHFFFAOYSA-N	C13H23NO4S2	S-Glutaryldihydrolipoamide-E	5-[(8-amino-8-oxo-3-sulfanyloctyl)sulfanyl]-5-oxopentanoic acid	NC(=O)CCCCC(S)CCSC(=O)CCCC(O)=O		chebi:23750		kegg	C06157;	;formula	C13H23NO4S2
chebi:107187				4-(2,4-dimethylphenyl)-2H-phthalazin-1-one		250.296	CC1=CC(=C(C=C1)C2=NNC(=O)C3=CC=CC=C32)C	VPXCBMLQCAPFLY-UHFFFAOYSA-N	InChI=1S/C16H14N2O/c1-10-7-8-12(11(2)9-10)15-13-5-3-4-6-14(13)16(19)18-17-15/h3-9H,1-2H3,(H,18,19)	C16H14N2O				lincs	LSM-18541;	;formula	C16H14N2O
chebi:16767		chebi:11688	chebi:19872	chebi:1371		3,4-dichloroaniline		SDYWXFYBZPNOFX-UHFFFAOYSA-N	3,4-Dichloroaniline	3,4-dichloroaniline	162.01604	C6H5Cl2N	3,4-DCA	3,4-dichlorobenzenamine	3,4-Dichloranilin	InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2	1-amino-3,4-dichlorobenzene	Nc1ccc(Cl)c(Cl)c1	m,p-dichloroaniline	4,5-dichloroaniline	3,4-dichloraniline		chebi:23696		beilstein	636837;	;kegg	C02791;	;formula	C6H5Cl2N;	;gmelin	602350;	;cas	95-76-1;	;pmid	16169045
chebi:77765				2,4,6-trihydroxybenzophenone(1-)		2-benzoyl-3,5-dihydroxyphenolate	CPEXFJVZFNYXGU-UHFFFAOYSA-M	2,4,6-trihydroxybenzophenone	Oc1cc(O)c(C(=O)c2ccccc2)c([O-])c1	InChI=1S/C13H10O4/c14-9-6-10(15)12(11(16)7-9)13(17)8-4-2-1-3-5-8/h1-7,14-16H/p-1	229.20870	C13H9O4				formula	C13H9O4
chebi:76294				kaempferol 3-O-beta-D-xyloside		418.35090	InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15+,17-,20+/m1/s1	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-xylopyranoside	C20H18O10	kaempferol 3-O-beta-D-xylopyranoside	RNVUDWOQYYWXBJ-BWYUNELBSA-N	O[C@@H]1CO[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@H]1O				reaxys	7575960;	;pmid	11876444;	;formula	C20H18O10;	;metacyc	CPD-15540
chebi:18584				(5-L-glutamyl)-L-amino acids		(5-L-glutamyl)-L-amino acids		chebi:24323		
chebi:94671				N-[4-(1-benzoyl-4-piperidinyl)butyl]-3-(3-pyridinyl)-2-propenamide		KPBNHDGDUADAGP-UHFFFAOYSA-N	391.507	InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)	C1CN(CCC1CCCCNC(=O)C=CC2=CN=CC=C2)C(=O)C3=CC=CC=C3	C24H29N3O2		chebi:22702		lincs	LSM-5684;	;formula	C24H29N3O2
chebi:30691				osmium(2+)		InChI=1S/Os/q+2	osmium(2+) ion	190.23000	Os	osmium(II) cation	MQZFZDIZKWNWFX-UHFFFAOYSA-N	[Os++]	Os(2+)	osmium(2+)				gmelin	104915;	;formula	Os
chebi:127844				N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide		724.864	C33H45FN4O9S2	InChI=1S/C33H45FN4O9S2/c1-21-18-38(22(2)20-39)33(40)29-17-27(36-48(41,42)32-24(4)35-47-25(32)5)12-15-30(29)46-23(3)9-7-8-16-45-31(21)19-37(6)49(43,44)28-13-10-26(34)11-14-28/h10-15,17,21-23,31,36,39H,7-9,16,18-20H2,1-6H3/t21-,22+,23-,31-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F	NRPGAKRDFMPQNK-XYSYJMIKSA-N		chebi:24995		lincs	LSM-39400;	;formula	C33H45FN4O9S2
chebi:87716				(-)-dihydroedulan II		194.314	(2S,4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,5,6,8a-hexahydro-2H-1-benzopyran	[C@@]12(C(CC=C[C@@]2(O[C@H](CC1)C)C)(C)C)[H]	C13H22O	IVTQSEFLDHBCDZ-LOWVWBTDSA-N	InChI=1S/C13H22O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,9-11H,6-8H2,1-4H3/t10-,11+,13-/m0/s1				cas	41678-32-4;	;reaxys	4800259;	;formula	C13H22O
chebi:128121				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		666.849	InChI=1S/C37H54N4O7/c1-25-22-41(26(2)24-42)36(44)32-21-30(38-35(43)28-12-7-6-8-13-28)16-19-33(32)48-27(3)11-9-10-20-47-34(25)23-40(4)37(45)39-29-14-17-31(46-5)18-15-29/h14-19,21,25-28,34,42H,6-13,20,22-24H2,1-5H3,(H,38,43)(H,39,45)/t25-,26+,27+,34-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC	SSDPHNXAXFTDFA-ZIZQKJAQSA-N	C37H54N4O7		chebi:24995		lincs	LSM-39676;	;formula	C37H54N4O7
chebi:118165				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		InChI=1S/C26H30N2O5/c29-17-24-23(28-26(31)20-12-14-32-15-13-20)11-10-22(33-24)16-25(30)27-21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-11,20,22-24,29H,12-17H2,(H,27,30)(H,28,31)/t22-,23-,24-/m0/s1	YALXHXGZPIMCNA-HJOGWXRNSA-N	C1COCCC1C(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	C26H30N2O5	450.528				lincs	LSM-29614;	;formula	C26H30N2O5
chebi:28831		chebi:44960	chebi:26278	chebi:8472		propan-1-ol		n-propan-1-ol	Optal	n-Propanol	n-Propyl alcohol	n-Propylalkohol	60.09500	BDERNNFJNOPAEC-UHFFFAOYSA-N	Osmosol extra	Propane-1-ol	1-Hydroxypropane	UN 1274	Propyl alcohol	Propan-1-ol	N-PROPANOL	1-Propanol	InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3	Propanol	propan-1-ol	ethyl carbinol	C3H8O	Ethylcarbinol	CCCO	propanol-1	1-propanol		chebi:26279		wikipedia	Propan-1-ol;	;beilstein	1098242;	;pdbechem	POL;	;kegg	C05979;	;hmdb	HMDB00820;	;formula	C3H8O;	;gmelin	25616;	;cas	71-23-8;	;drugbank	DB03175;	;reaxys	1098242;	;pmid	22565543	21741120
chebi:91459				5-(5,6-dimethoxy-1-benzimidazolyl)-3-[(2-methylsulfonylphenyl)methoxy]-2-thiophenecarbonitrile		InChI=1S/C22H19N3O5S2/c1-28-17-8-15-16(9-18(17)29-2)25(13-24-15)22-10-19(20(11-23)31-22)30-12-14-6-4-5-7-21(14)32(3,26)27/h4-10,13H,12H2,1-3H3	COC1=C(C=C2C(=C1)N=CN2C3=CC(=C(S3)C#N)OCC4=CC=CC=C4S(=O)(=O)C)OC	469.536	LDTAHRLHGHFHKP-UHFFFAOYSA-N	C22H19N3O5S2				lincs	LSM-1216;	;formula	C22H19N3O5S2
chebi:75332				nonadecanoyl-CoA		3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(nonadecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)	InChI=1S/C40H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(49)68-24-23-42-30(48)21-22-43-38(52)35(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-29-34(63-65(53,54)55)33(50)39(62-29)47-28-46-32-36(41)44-27-45-37(32)47/h27-29,33-35,39,50-51H,4-26H2,1-3H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t29-,33-,34-,35+,39-/m1/s1	nonadecanoyl-coenzyme A	YUJZGRUJMWKAJF-ZOUGCNRJSA-N	C40H72N7O17P3S	1048.02300	CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:33184	chebi:85348		formula	C40H72N7O17P3S
chebi:68885				Streptobactin		WLSGYSOOUFLHHA-XKCQZYHGSA-N	1180.18330	C51H69N15O18	C[C@H]1OC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O	Benzamide, N,N',N''-[[(2R,3S,6R,7S,10R,11S)-2,6,10-trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris[imino[(1S)-1-[3-[(aminoiminomethyl)amino]propyl]-2-oxo-2,1-ethanediyl]]]tris[2,3- dihydroxy-	InChI=1S/C51H69N15O18/c1-22-34(64-43(76)28(13-7-19-58-49(52)53)61-40(73)25-10-4-16-31(67)37(25)70)46(79)83-24(3)36(66-45(78)30(15-9-21-60-51(56)57)63-42(75)27-12-6-18-33(69)39(27)72)48(81)84-23(2)35(47(80)82-22)65-44(77)29(14-8-20-59-50(54)55)62-41(74)26-11-5-17-32(68)38(26)71/h4-6,10-12,16-18,22-24,28-30,34-36,67-72H,7-9,13-15,19-21H2,1-3H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)(H,65,77)(H,66,78)(H4,52,53,58)(H4,54,55,59)(H4,56,57,60)/t22-,23-,24-,28+,29+,30+,34+,35+,36+/m1/s1		chebi:35213		chemspider	27025793;	;pmid	22014204;	;formula	C51H69N15O18
chebi:95069				LSM-6319		588.775	CC(=CC[C@@H](C[C@]12C[C@H](C([C@](C1=O)(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C2=O)CC=C(C)C)(C)C)C=C(C)C)C(=C)C)C	InChI=1S/C37H48O6/c1-21(2)11-12-26(24(7)8)19-36-20-27(17-23(5)6)35(9,10)37(34(36)43,16-15-22(3)4)33(42)30(32(36)41)31(40)25-13-14-28(38)29(39)18-25/h11,13-15,17-18,26-27,38-40H,7,12,16,19-20H2,1-6,8-10H3/t26-,27+,36+,37-/m0/s1	C37H48O6	QKACJXUOZWIRSN-RSNVXJODSA-N				lincs	LSM-6319;	;formula	C37H48O6
chebi:89569				Tetranor 12-HETE		KBOVKDIBOBQLRS-ONCCEEIJSA-N	C16H26O3	266.376	(4Z,6E,8S,10Z)-8-hydroxyhexadeca-4,6,10-trienoic acid	CCCCC/C=C\\C[C@H](O)/C=C/C=C\\CCC(O)=O	InChI=1S/C16H26O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h6-10,13,15,17H,2-5,11-12,14H2,1H3,(H,18,19)/b8-7-,9-6-,13-10+/t15-/m0/s1		chebi:24654		hmdb	HMDB60055;	;pmid	20671299;	;formula	C16H26O3
chebi:62693				alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-D-Glcp		InChI=1S/C52H88N2O39/c1-11-23(62)28(67)34(73)48(80-11)89-41-19(9-59)86-47(22(54-14(4)61)43(41)92-51-37(76)31(70)26(65)16(6-56)84-51)93-44-27(66)20(87-52(38(44)77)88-39-17(7-57)82-45(78)33(72)32(39)71)10-79-46-21(53-13(3)60)42(91-49-35(74)29(68)24(63)12(2)81-49)40(18(8-58)85-46)90-50-36(75)30(69)25(64)15(5-55)83-50/h11-12,15-52,55-59,62-78H,5-10H2,1-4H3,(H,53,60)(H,54,61)/t11-,12-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44-,45?,46+,47-,48-,49-,50-,51-,52-/m0/s1	alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->6)-[beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)]-beta-D-Gal-(1->4)-D-Glc	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	1365.24510	C52H88N2O39	alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	(Gal)3 (Glc)1 (GlcNAc)2 (LFuc)2	alpha-Fuc-(1->3)-[beta-Gal-(1->4)]-beta-GlcNAc-(1->6)-[beta-Gal-(1->3)-[alpha-Fuc-(1->4)]-beta-GlcNAc-(1->3)]-beta-Gal-(1->4)-Glc	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->6)-[beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-D-glucose	Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-6[Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3]Galbeta1-4Glc	SUSQQDGHFAOUBW-UXWABJMUSA-N	Fucalpha1-3(Galbeta1-4)GlcNAcbeta1-6[Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3]Galbeta1-4Glc				kegg	G01159;	;pmid	7574700;	;formula	C52H88N2O39
chebi:76197				sapienate		CCCCCCCCC\\C=C/CCCCC([O-])=O	(6Z)-hexadec-6-enoate	InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-11H,2-9,12-15H2,1H3,(H,17,18)/p-1/b11-10-	253.40030	NNNVXFKZMRGJPM-KHPPLWFESA-M	(6Z)-hexadecenoate(1-)	sapienate(1-)	(6Z)-hexadecenoate	C16H29O2		chebi:78095	chebi:2580	chebi:59203	chebi:57560		wikipedia	Sapienic_acid;	;metacyc	CPD-14393;	;formula	C16H29O2
chebi:123907				1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		InChI=1S/C30H47N5O6/c1-19-16-35(20(2)18-36)29(37)25-15-24(33(6)7)12-13-26(25)40-21(3)11-9-10-14-39-27(19)17-34(8)30(38)31-28-22(4)32-41-23(28)5/h12-13,15,19-21,27,36H,9-11,14,16-18H2,1-8H3,(H,31,38)/t19-,20-,21+,27+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C	573.725	AQPDNHSQVUKPGE-FRUANSSVSA-N	C30H47N5O6		chebi:24995		lincs	LSM-35349;	;formula	C30H47N5O6
chebi:78482				N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosylceramide(1-)		alpha-Neu5NAc-(2->3)-beta-D-Gal-(1<->1')-Cer(2-)	C36H62N2O16R	alpha-Neu5NAc-(2->3)-beta-D-Galp-(1<->1')-Cer(2-)	N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1<->1')-N-acylsphing-4-enine	N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1<->1')-N-acylsphingosine	Ganglioside GM4(1-)	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]1O)NC([*])=O		chebi:88068		pmid	16934889;	;formula	C36H62N2O16R
chebi:73315		chebi:58049		1-alkylglycerone 3-phosphate(2-)		O-alkylglycerone phosphate anions	[O-]P([O-])(=O)OCC(=O)CO[*]	C3H4O6PR	1-O-alkylglycerone 3-phosphate	O-alkylglycerone phosphate anion	O-alkylglycerone phosphate dianion	O-alkylglycerone phosphate dianions		chebi:62643		formula	C3H4O6PR
chebi:75238				1-acyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-acyl-2-(9Z)-octadecenoyl-sn-phosphatidylethanolamine zwitterion	1-acyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphoethanolamine	1-acyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphoethanolamine zwitterion	CCCCC\\C=C/CCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[NH3+]	C24H45NO8PR		chebi:64612		formula	C24H45NO8PR
chebi:102028				N-[(2S,4aS,12aR)-2-[2-[(1,3-dimethyl-4-pyrazolyl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		525.598	KFDLRFOLOVMTJG-APTRMMRNSA-N	C27H35N5O6	CC1=NN(C=C1NC(=O)C[C@@H]2CC[C@H]3[C@@H](O2)COC4=C(C=C(C=C4)NC(=O)C5CCOCC5)C(=O)N3C)C	InChI=1S/C27H35N5O6/c1-16-21(14-31(2)30-16)29-25(33)13-19-5-6-22-24(38-19)15-37-23-7-4-18(12-20(23)27(35)32(22)3)28-26(34)17-8-10-36-11-9-17/h4,7,12,14,17,19,22,24H,5-6,8-11,13,15H2,1-3H3,(H,28,34)(H,29,33)/t19-,22-,24-/m0/s1				lincs	LSM-13389;	;formula	C27H35N5O6
chebi:89823				PS(16:0/18:2(9Z,12Z))		PSer(16:0/18:2w6)	1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphoserine	(2S)-2-amino-3-({[(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid	PS(16:0/18:2w6)	PS(16:0/18:2n6)	Phosphatidylserine(34:2)	PSer(34:2)	759.992	InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37H,3-10,12,14-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b13-11-,18-17-/t36-,37+/m1/s1	PSer(16:0/18:2n6)	Phosphatidylserine(16:0/18:2)	PS(16:0/18:2)	Phosphatidylserine(16:0/18:2w6)	[H][C@](COP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])(=O)O)(C(O)=O)N	ZGNVQERQNSXHHO-AOGDOVIASA-N	Phosphatidylserine(16:0/18:2n6)	C40H74NO10P	PS(34:2)	PSer(16:0/18:2)		chebi:18303		hmdb	HMDB12358;	;pmid	20671299;	;formula	C40H74NO10P
chebi:125085				4-[4-[(1S,5R)-3-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile		COC1=CC(=CC(=C1)CN2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N)OC	425.523	YFMKCBSNBMZWEO-ZVBBVAIHSA-N	C27H27N3O2	InChI=1S/C27H27N3O2/c1-31-23-11-19(12-24(13-23)32-2)15-30-16-25-27(26(17-30)29-25)22-9-7-21(8-10-22)20-5-3-18(14-28)4-6-20/h3-13,25-27,29H,15-17H2,1-2H3/t25-,26+,27?		chebi:18379		lincs	LSM-36547;	;formula	C27H27N3O2
chebi:27672		chebi:22761	chebi:10367		beta-D-apiose		ASNHGEVAWNWCRQ-VPENINKCSA-N	3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranose	beta-D-Apiose	OC[C@@]1(O)CO[C@@H](O)[C@@H]1O	150.12990	InChI=1S/C5H10O5/c6-1-5(9)2-10-4(8)3(5)7/h3-4,6-9H,1-2H2/t3-,4+,5+/m0/s1	C5H10O5		chebi:16689		cas	639-97-4;	;kegg	C08346	C01488;	;knapsack	C00001112;	;formula	C5H10O5
chebi:16812		chebi:445	chebi:18805	chebi:11023		(S,S)-butane-2,3-diol		(S,S)-(+)-2,3-butanediol	(S,S)-Butane-2,3-diol	90.12100	OWBTYPJTUOEWEK-IMJSIDKUSA-N	(S,S)-butane-2,3-diol	C4H10O2	(2S,3S)-butane-2,3-diol	C[C@H](O)[C@H](C)O	InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1	(S,S)-2,3-Butylene glycol	(S,S)-2,3-Butanediol		chebi:62064		cas	19132-06-0;	;beilstein	1718899;	;kegg	C03046;	;gmelin	600810;	;formula	C4H10O2
chebi:49566		chebi:3765	chebi:49565		cloxacillin		cloxacilina	2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylic acid	C19H18ClN3O5S	(2S,5R,6R)-6-({[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	cloxacillinum	InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1	cloxacillin	cloxacilline	6-(3-(o-chlorophenyl)-5-methyl-4-isoxazolecarboxamido)penicillanic acid	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C(O)=O	Cloxacillin	(3-(o-chlorophenyl)-5-methyl-4-isoxazolyl)penicillin	CLOXACILLIN	LQOLIRLGBULYKD-JKIFEVAISA-N	435.88214		chebi:17334		wikipedia	Cloxacillin;	;lincs	LSM-15183;	;kegg	D07733	C06923;	;formula	C19H18ClN3O5S	435.88214;	;beilstein	1232834;	;patent	US2996501;	;pdbechem	CXN;	;reaxys	1232834;	;cas	61-72-3;	;hmdb	HMDB15278;	;drugbank	DB01147;	;pmid	24858821	16853954	7417768	8566082	25582344	16540070	25305230	1701026
chebi:62210				5-hydroxypyrrole-2-carboxylate		InChI=1S/C5H5NO3/c7-4-2-1-3(6-4)5(8)9/h1-2,6-7H,(H,8,9)/p-1	126.09020	QAJSFWNJRLTBCG-UHFFFAOYSA-M	5-hydroxypyrrole-2-carboxylate(1-)	C5H4NO3	5-hydroxypyrrole-2-carboxylate	5-hydroxy-1H-pyrrole-2-carboxylate	5-hydroxypyrrole-2-carboxylate anion	Oc1ccc([nH]1)C([O-])=O		chebi:26452		um-bbd_compid	c0882;	;formula	C5H4NO3
chebi:124608				N-[(2S,3R)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		AAAGYPLVPQGIIN-SAHWJRBASA-N	InChI=1S/C27H33FN4O5/c1-16-13-32(17(2)15-33)26(35)21-5-4-6-22(30-25(34)18-7-8-18)24(21)37-23(16)14-31(3)27(36)29-20-11-9-19(28)10-12-20/h4-6,9-12,16-18,23,33H,7-8,13-15H2,1-3H3,(H,29,36)(H,30,34)/t16-,17+,23-/m1/s1	C27H33FN4O5	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO	512.574				lincs	LSM-36050;	;formula	C27H33FN4O5
chebi:76238				protopanaxadiol		PYXFVCFISTUSOO-BKYULYPYSA-N	InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30?/m0/s1	460.73210	CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C	C30H52O3	(3beta,12beta,20xi)-dammar-24-ene-3,12,20-triol		chebi:36836		pmid	23391424;	;formula	C30H52O3;	;reaxys	21704051
chebi:99943				(2S,3S,3aR,9bR)-N-(2,3-dihydro-1H-inden-2-yl)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide		471.549	CTULAYPPZYFJRD-LJCOXQHRSA-N	COC1=CC=CC(=C1)C2=CC=C3[C@H]4[C@@H](CN3C2=O)[C@@H]([C@H](N4)C(=O)NC5CC6=CC=CC=C6C5)CO	C28H29N3O4	InChI=1S/C28H29N3O4/c1-35-20-8-4-7-18(13-20)21-9-10-24-25-22(14-31(24)28(21)34)23(15-32)26(30-25)27(33)29-19-11-16-5-2-3-6-17(16)12-19/h2-10,13,19,22-23,25-26,30,32H,11-12,14-15H2,1H3,(H,29,33)/t22-,23-,25+,26-/m0/s1				lincs	LSM-11322;	;formula	C28H29N3O4
chebi:104019				2-(2-aminoethyl)benzenesulfonyl fluoride		C8H10FNO2S	TZJAEGCLMLTGRJ-UHFFFAOYSA-N	203.235	InChI=1S/C8H10FNO2S/c9-13(11,12)8-4-2-1-3-7(8)5-6-10/h1-4H,5-6,10H2	C1=CC=C(C(=C1)CCN)S(=O)(=O)F		chebi:32877		lincs	LSM-15375;	;formula	C8H10FNO2S
chebi:92516				2-fluorobenzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		NPFHHLNJAIBTBN-UHFFFAOYSA-N	C23H15FN2O3S	418.442	C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CC=CC=C4F	InChI=1S/C23H15FN2O3S/c24-20-13-4-3-11-19(20)22(27)28-14-5-6-15-30-23-26-25-21(29-23)18-12-7-9-16-8-1-2-10-17(16)18/h1-4,7-13H,14-15H2				lincs	LSM-2646;	;formula	C23H15FN2O3S
chebi:100346				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		RIFMDYVXBSMSIP-PNCHPQGNSA-N	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C25H33N3O4/c1-17-14-26-18(2)16-32-22-11-10-20(27-24(29)12-19-8-6-5-7-9-19)13-21(22)25(30)28(3)15-23(17)31-4/h5-11,13,17-18,23,26H,12,14-16H2,1-4H3,(H,27,29)/t17-,18-,23+/m1/s1	439.548	C25H33N3O4		chebi:24995		lincs	LSM-11721;	;formula	C25H33N3O4
chebi:70862				2-halobenzoic acid		C7H5O2	o-halobenzoic acid	2-halobenzoic acids	Cc1ccccc1C(O)=O	ortho-halobenzoic acid	ortho-halobenzoic acids	o-halobenzoic acids		chebi:22723		pmid	7530709;	;formula	C7H5O2
chebi:45064		chebi:45060	chebi:29197		phosphite(3-)		[O-]P([O-])[O-]	PHOSPHITE ION	O3P	trioxidophosphate(3-)	[PO3](3-)	AQSJGOWTSHOLKH-UHFFFAOYSA-N	InChI=1S/O3P/c1-4(2)3/q-3	Phosphit	trioxophosphate(III)	PO3(3-)	phosphite	78.97196	trioxophosphate(3-)				pdbechem	PO3;	;gmelin	68617;	;formula	78.97196	O3P
chebi:93738				(2R)-1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylpiperazine		C[C@@H]1CN(CCN1S(=O)(=O)C2=C(C=CC=C2F)F)S(=O)(=O)C3=CC4=C(C=C3)OCCO4	C19H20F2N2O6S2	474.502	LPMSEYYMXZLHBX-CYBMUJFWSA-N	InChI=1S/C19H20F2N2O6S2/c1-13-12-22(30(24,25)14-5-6-17-18(11-14)29-10-9-28-17)7-8-23(13)31(26,27)19-15(20)3-2-4-16(19)21/h2-6,11,13H,7-10,12H2,1H3/t13-/m1/s1		chebi:35358		lincs	LSM-4237;	;formula	C19H20F2N2O6S2
chebi:99635				1-[(2R,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]urea		FEKMHVLVYAIVTJ-SAHWJRBASA-N	C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)CC2=C(C=CC(=C2)F)F)OC	467.525	InChI=1S/C24H32F3N3O3/c1-16(23(33-4)14-29(3)13-18-11-20(26)7-10-22(18)27)12-30(17(2)15-31)24(32)28-21-8-5-19(25)6-9-21/h5-11,16-17,23,31H,12-15H2,1-4H3,(H,28,32)/t16-,17+,23-/m1/s1	C24H32F3N3O3				lincs	LSM-11014;	;formula	C24H32F3N3O3
chebi:44479				2-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-6-yl)-5-[(E)-2-phenylethenyl]-2H-tetrazol-3-ium		466.49582	[H]c1c([H])c([H])c(c([H])c1[H])C(\\[H])=C(/[H])c1nn(-c2nc3c([H])c([H])c([H])c([H])c3s2)[n+](n1)-c1c([H])c([H])c2c(c1[H])c(=O)n([H])n([H])c2=O	C24H16N7O2S	BEIGFKLRGRRJJA-JLHYYAGUSA-O	3-(1,3-BENZOTHIAZOL-2-YL)-2-(1,4-DIOXO-1,2,3,4-TETRAHYDROPHTHALAZIN-6-YL)-5-[(E)-2-PHENYLVINYL]-3H-TETRAAZOL-2-IUM	2-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-6-yl)-5-[(E)-2-phenylethenyl]-2H-tetrazol-3-ium	InChI=1S/C24H15N7O2S/c32-22-17-12-11-16(14-18(17)23(33)27-26-22)30-28-21(13-10-15-6-2-1-3-7-15)29-31(30)24-25-19-8-4-5-9-20(19)34-24/h1-14H,(H,28,29)/p+1/b13-10+				pdbechem	O16;	;formula	C24H16N7O2S
chebi:70491				Justiflorinol		C19H16O7	1,4-bis(1,3-benzodioxol-5-yl)-2-(hydroxymethyl)butane-1,4-dione	OCC(CC(=O)c1ccc2OCOc2c1)C(=O)c1ccc2OCOc2c1	356.32610	InChI=1S/C19H16O7/c20-8-13(19(22)12-2-4-16-18(7-12)26-10-24-16)5-14(21)11-1-3-15-17(6-11)25-9-23-15/h1-4,6-7,13,20H,5,8-10H2	YNDXXIPMXGSUGT-UHFFFAOYSA-N				pmid	20954722;	;formula	C19H16O7
chebi:64623				saturated monocarboxylic acid		saturated monocarboxylic acids		chebi:25384		patent	FR2943251	CA2684683	US2010261628	WO2008059841	US2010174020	WO2011080296	FR2952816	CN101679181	US2010311995	WO2011012163	WO2008138892	WO2011080297	EP2044836	EP2322496;	;pmid	21612230
chebi:4670		chebi:184505	chebi:554519		dobutamine		3,4-dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-beta-phenylethylamine	InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3	rac-dobutamine	Dobutamine	racemic-dobutamine	DOBUTAMINE	dobutaminum	DL-dobutamine	(+-)-4-(2-((3-(p-hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol	C18H23NO3	dobutamine	CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1	301.38010	4-{2-[3-(4-Hydroxy-phenyl)-1-methyl-propylamino]-ethyl}-benzene-1,2-diol	4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol	JRWZLRBJNMZMFE-UHFFFAOYSA-N	dobutamina		chebi:32863	chebi:33567		wikipedia	Dobutamine;	;beilstein	2946389;	;lincs	LSM-1807;	;kegg	D03879	C06967;	;hmdb	HMDB14979;	;formula	C18H23NO3	301.38010;	;drugbank	DB00841;	;cas	34368-04-2;	;patent	US3987200	DE2317710;	;pmid	18323735	11280019	11950781	22537238;	;reaxys	2946389
chebi:60781				(2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid		(4R,4aS)-3,4-dicarboxy-18-ethenyl-4,4a-dihydro-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid	(1Z,6Z,12Z,17Z,19S,20R)-10,14-bis(2-carboxyethyl)-5-ethenyl-4,9,15,19-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).1(13,16).0(19,24)]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,21,23-dodecaene-20,21-dicarboxylic acid	InChI=1S/C38H36N4O8/c1-6-20-17(2)26-14-31-24-10-7-23(36(47)48)35(37(49)50)38(24,5)32(42-31)16-27-19(4)22(9-12-34(45)46)30(41-27)15-29-21(8-11-33(43)44)18(3)25(40-29)13-28(20)39-26/h6-7,10,13-16,35,40,42H,1,8-9,11-12H2,2-5H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/b28-13-,30-15-,31-14-,32-16-/t35-,38+/m1/s1	Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)[C@@]1(C)[C@@H](C(O)=O)C(=CC=C51)C(O)=O)c(C)c4C=C)c(C)c3CCC(O)=O	(2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid	C38H36N4O8	DOYFLSPMQPPZHQ-QMTPWJOESA-N	676.71440		chebi:35742		formula	C38H36N4O8
chebi:38701				delphinidin chloride		Delphinidine	3,3',4',5,5',7-Hexahydroxyflavylium chloride	338.69700	[Cl-].Oc1cc(O)c2cc(O)c([o+]c2c1)-c1cc(O)c(O)c(O)c1	C15H11ClO7	3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyrylium chloride	FFNDMZIBVDSQFI-UHFFFAOYSA-N	InChI=1S/C15H10O7.ClH/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6;/h1-5H,(H5-,16,17,18,19,20,21);1H	3,3',4',5,5',7-hexahydroxy-2-phenylbenzopyrylium chloride	Delphinidol	3,3',4',5,5',7-Hexahydroxy-2-phenylbenzopyrylium chloride	Delphinidin	delfinidol chloride	3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium chloride				hmdb	HMDB03074;	;formula	C15H11ClO7;	;cas	528-53-0;	;patent	EP0390496;	;pmid	20558131	667963	21067181;	;reaxys	3897606
chebi:81592				Bis(4-hydroxyphenyl)methanol		C13H12O3	InChI=1S/C13H12O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13-16H	CIDJXBNFIKRPHX-UHFFFAOYSA-N	OC(c1ccc(O)cc1)c1ccc(O)cc1	216.23260				kegg	C18215;	;formula	C13H12O3
chebi:52709				6-carboxynaphthofluorescein		C29H16O7	OC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc21	AWSNLYPKRXALAA-UHFFFAOYSA-N	2-(11-hydroxy-3-oxo-3H-dibenzo[c,h]xanthen-7-yl)benzene-1,4-dicarboxylic acid	476.43310	InChI=1S/C29H16O7/c30-17-4-9-19-14(11-17)1-7-22-25(24-13-16(28(32)33)3-6-21(24)29(34)35)23-8-2-15-12-18(31)5-10-20(15)27(23)36-26(19)22/h1-13,30H,(H,32,33)(H,34,35)				formula	C29H16O7
chebi:93520				6-methyl-2-nitro-3-[2-(2,4,6-trichlorophenoxy)ethoxy]pyridine		C14H11Cl3N2O4	377.607	CLAHWMCGEBXKHS-UHFFFAOYSA-N	CC1=NC(=C(C=C1)OCCOC2=C(C=C(C=C2Cl)Cl)Cl)[N+](=O)[O-]	InChI=1S/C14H11Cl3N2O4/c1-8-2-3-12(14(18-8)19(20)21)22-4-5-23-13-10(16)6-9(15)7-11(13)17/h2-3,6-7H,4-5H2,1H3		chebi:35618		lincs	LSM-3946;	;formula	C14H11Cl3N2O4
chebi:114123				LSM-25555		InChI=1S/C29H38N4O5/c1-21-17-33(22(2)20-34)29(36)25-15-24(10-9-23-7-5-4-6-8-23)16-30-28(25)38-26(21)18-31(3)27(35)19-32-11-13-37-14-12-32/h4-10,15-16,21-22,26,34H,11-14,17-20H2,1-3H3/t21-,22-,26-/m1/s1	IBJZSIVAOQZUGO-XLGIIRLISA-N	C29H38N4O5	522.637	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@H](C)CO				lincs	LSM-25555;	;formula	C29H38N4O5
chebi:127773				1-[(3R,9R,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C34H46ClN5O8S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl	InChI=1S/C34H46ClN5O8S/c1-21-18-40(22(2)20-41)33(42)29-17-27(36-34(43)37-32-24(4)38-48-25(32)5)12-15-30(29)47-23(3)9-7-8-16-46-31(21)19-39(6)49(44,45)28-13-10-26(35)11-14-28/h10-15,17,21-23,31,41H,7-9,16,18-20H2,1-6H3,(H2,36,37,43)/t21-,22-,23+,31-/m0/s1	XQVZVPLVZQHPJK-KAFAUTGVSA-N	720.278		chebi:24995		lincs	LSM-39330;	;formula	C34H46ClN5O8S
chebi:126744				N-[[(2R,3S,4S)-1-acetyl-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylpropanamide		C23H32N2O3	InChI=1S/C23H32N2O3/c1-4-22(28)24(3)14-20-23(21(15-26)25(20)16(2)27)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h8,10-13,20-21,23,26H,4-7,9,14-15H2,1-3H3/t20-,21+,23-/m0/s1	384.513	MLEPPOVHFJCJLS-XJUOHMSHSA-N	CCC(=O)N(C)C[C@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3				lincs	LSM-38307;	;formula	C23H32N2O3
chebi:89241				1-alpha-linolenoyl-2-arachidoyl-sn-glycerol		KYOOZXPNLNVRQD-CVALLSOGSA-N	DG(18:3/20:0)	Diacylglycerol(18:3/20:0)	InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,39,42H,3-5,7,9-11,13,15-17,19-20,22-38H2,1-2H3/b8-6-,14-12-,21-18-/t39-/m0/s1	1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]-2-icosanoyl-sn-glycerol	1-alpha-Linolenoyl-2-arachidoyl-sn-glycerol	DG(18:3w3/20:0)	647.025	DAG(18:3w3/20:0)	1-[(9Z,12Z,15Z)-octadecatrienoyl]-2-icosanoyl-sn-glycerol	1-alpha-linolenoyl-2-icosanoyl-sn-glycerol	DAG(18:3n3/20:0)	C41H74O5	Diacylglycerol(18:3n3/20:0)	Diacylglycerol(18:3w3/20:0)	DAG(18:3/20:0)	C(CCCCCC(O[C@@H](CO)COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)=O)CCCCCCCCCCCCC	DAG(38:3)	(2S)-1-hydroxy-3-{[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy}propan-2-yl icosanoate	DG(18:3(9Z,12Z,15Z)/20:0/0:0)	Diacylglycerol(38:3)	DG(18:3n3/20:0)	DG(38:3)		chebi:17815	chebi:85706		hmdb	HMDB07310;	;pmid	20671299;	;formula	C41H74O5
chebi:78155				2-dimethylaminoethyl chloride		1-Dimethylamino-2-chloroethane	beta-(dimethylamino)ethyl chloride	(2-Chloroethyl)dimethylamine	beta-Chloroethyldimethylamine	beta-chloroethyldimethylamine	2-chloro-N,N-dimethylethanamine	N-(2-Chloroethyl)dimethylamine	Dimethyl(2-chloroethyl)amine	Chloro(dimethylamino)ethane	Nitrogen half mustard	C4H10ClN	107.58200	InChI=1S/C4H10ClN/c1-6(2)4-3-5/h3-4H2,1-2H3	CN(C)CCCl	N,N-Dimethyl-2-chloroethylamine	WQMAANNAZKNUDL-UHFFFAOYSA-N	2-Dimethylaminoethyl chloride				cas	107-99-3;	;reaxys	605280;	;formula	C4H10ClN
chebi:103108				LSM-14453		KFLLAZWDLYDTFJ-WOGZVKCMSA-N	598.690	InChI=1S/C34H38N4O6/c1-21-16-38(22(2)18-39)33(40)32-31(26-11-7-8-12-27(26)37(32)4)25-10-6-5-9-23(25)19-42-30(21)17-36(3)34(41)35-24-13-14-28-29(15-24)44-20-43-28/h5-15,21-22,30,39H,16-20H2,1-4H3,(H,35,41)/t21-,22-,30+/m1/s1	C34H38N4O6	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)C6=CC=CC=C6N2C)[C@H](C)CO		chebi:46867		lincs	LSM-14453;	;formula	C34H38N4O6
chebi:67301				vepaol		CO[C@@H]1C[C@@]2(O)[C@@H](O1)O[C@H]1C[C@@H]2[C@]2(C)O[C@]12[C@@]1(C)[C@@H]2[C@](O)(OC[C@]22[C@H]3[C@@H](OC[C@@]3([C@@H](C[C@@H]2OC(=O)C(\\C)=C\\C)OC(C)=O)C(=O)OC)[C@H]1O)C(=O)OC	dimethyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-10-(acetyloxy)-3,5-dihydroxy-4-[(1aR,2S,3aR,5S,6aS,7S,7aS)-6a-hydroxy-5-methoxy-7a-methylhexahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate	752.75610	InChI=1S/C36H48O17/c1-9-15(2)25(39)50-18-11-19(49-16(3)37)33(27(40)45-7)13-47-22-23(33)32(18)14-48-35(43,28(41)46-8)26(32)30(4,24(22)38)36-20-10-17(31(36,5)53-36)34(42)12-21(44-6)52-29(34)51-20/h9,17-24,26,29,38,42-43H,10-14H2,1-8H3/b15-9+/t17-,18+,19-,20+,21+,22-,23-,24-,26+,29-,30-,31+,32+,33+,34+,35+,36+/m1/s1	HAIAPLNAMFKNPR-CMRNRKAMSA-N	C36H48O17		chebi:35681	chebi:25248	chebi:32955	chebi:51702	chebi:47622	chebi:26878		pmid	21381696;	;formula	C36H48O17;	;reaxys	4641422
chebi:128746				[(1R)-2-(cyclopropylmethyl)-7-methoxy-9-methyl-1'-[(1-methyl-4-imidazolyl)sulfonyl]-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		C24H31N5O4S	485.601	InChI=1S/C24H31N5O4S/c1-26-10-21(25-15-26)34(31,32)29-13-24(14-29)12-28(9-16-4-5-16)20(11-30)23-22(24)18-7-6-17(33-3)8-19(18)27(23)2/h6-8,10,15-16,20,30H,4-5,9,11-14H2,1-3H3/t20-/m0/s1	LLXXDGJIXJGBNX-FQEVSTJZSA-N	CN1C=C(N=C1)S(=O)(=O)N2CC3(C2)CN([C@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO)CC6CC6				lincs	LSM-40300;	;formula	C24H31N5O4S
chebi:69061				Betaine homarine		C[n+]1ccccc1C([O-])=O	Homarine	n-methylpicolinic acid	BRTLKRNVNFIOPJ-UHFFFAOYSA-N	137.13600	C7H7NO2	1-methylpyridinium-2-carboxylate	InChI=1S/C7H7NO2/c1-8-5-3-2-4-6(8)7(9)10/h2-5H,1H3		chebi:83925		pmid	21939218;	;formula	C7H7NO2
chebi:71154				N-hexacosadienoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	1-O-beta-D-glucosyl-N-hexacosadienoyl-4-hydroxy-15-methylhexadecasphinganine	C49H93NO9		chebi:70814		formula	C49H93NO9
chebi:70108				Schizanthine P		InChI=1S/C18H25NO6/c1-10(2)5-16(20)25-15-8-12-7-13(9-14(15)19(12)4)24-17(21)6-11(3)18(22)23/h5-6,12-15H,7-9H2,1-4H3,(H,22,23)/b11-6+/t12-,13+,14+,15+/m0/s1	[H][C@]12C[C@H](C[C@]([H])([C@@H](C1)OC(=O)C=C(C)C)N2C)OC(=O)\\C=C(/C)C(O)=O	3alpha-mesaconyloxy-6beta-senecioyloxytropane	C18H25NO6	QCZLCEYUYJLMKU-BSYVWGKESA-N	351.39420				pmid	21171571;	;formula	C18H25NO6
chebi:108914				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		375.463	C20H29N3O4	InChI=1S/C20H29N3O4/c1-12-10-23(13(2)11-24)20(26)15-5-4-6-16(22-19(25)14-7-8-14)18(15)27-17(12)9-21-3/h4-6,12-14,17,21,24H,7-11H2,1-3H3,(H,22,25)/t12-,13+,17-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@H]1CNC)[C@H](C)CO	COTDYGDWXSSLGS-AHIWAGSCSA-N				lincs	LSM-20313;	;formula	C20H29N3O4
chebi:61160				conjugated linolenic acid		18:3	conjugated linolenic acids	CLnAs	CLnA	C18:3	CLN		chebi:25633		pmid	20556602
chebi:44290				3,4-dihydroxy-2-[(methylsulfanyl)methyl]-5-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidinium		(2S,3R,4S,5S)-3,4-dihydroxy-2-[(methylsulfanyl)methyl]-5-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidinium	297.35454	C12H17N4O3S	InChI=1S/C12H16N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6,8,10-11,13,16-18H,3H2,1H3,(H,14,15,19)/p+1/t6-,8+,10-,11+/m1/s1	3,4-DIHYDROXY-2-[(METHYLSULFANYL)METHYL]-5-(4-OXO-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)PYRROLIDINIUM	[H]O[C@]1([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])SC([H])([H])[H])[N+]([H])([H])[C@@]1([H])c1c([H])n([H])c2c1nc([H])n([H])c2=O	CEGIKIXYDFDYDN-RXDXJJGDSA-O				pdbechem	MTI;	;formula	C12H17N4O3S
chebi:66194				tasumatrol E		(2S,3aS,4S,4aR,5S,6S,8S,8aS,9R,10R)-6,8-bis(acetyloxy)-5-[(acetyloxy)methyl]-2,4,5,10-tetrahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-9-yl benzoate	LERGIFKZIYQODU-KNIUGVHDSA-N	InChI=1S/C33H44O13/c1-16-21(37)14-32(30(5,6)41)24(16)25(38)28(46-29(40)20-11-9-8-10-12-20)31(7)22(44-18(3)35)13-23(45-19(4)36)33(42,15-43-17(2)34)26(31)27(32)39/h8-12,21-23,25-28,37-39,41-42H,13-15H2,1-7H3/t21-,22-,23-,25+,26-,27-,28-,31+,32-,33-/m0/s1	C33H44O13	648.69470	[H][C@]12[C@H](O)[C@@]3(C[C@H](O)C(C)=C3[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@]1(C)[C@H](C[C@H](OC(C)=O)[C@@]2(O)COC(C)=O)OC(C)=O)C(C)(C)O		chebi:35681	chebi:36054	chebi:47622	chebi:26878		pmid	15679325;	;formula	C33H44O13;	;reaxys	10229612
chebi:28850		chebi:19262	chebi:10531		dUDP		dUDP	InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1	O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)n1ccc(=O)[nH]c1=O	C9H14N2O11P2	388.16180	2'-Deoxyuridine 5'-diphosphate	2'-deoxyuridine 5'-(trihydrogen diphosphate)	QHWZTVCCBMIIKE-SHYZEUOFSA-N		chebi:37037		cas	4208-67-7;	;pdbechem	DUD;	;kegg	C01346;	;formula	C9H14N2O11P2
chebi:9027				Saponoside D		InChI=1S/C87H138O49/c1-28-42(94)49(101)55(107)73(120-28)134-68-65(130-79-66(132-75-57(109)51(103)46(98)36(22-89)124-75)48(100)38(26-119-79)126-71-53(105)43(95)33(92)24-117-71)61(113)78(135-69(68)70(114)115)127-41-13-14-83(6)39(84(41,7)27-91)12-15-86(9)40(83)11-10-31-32-20-82(4,5)16-18-87(32,19-17-85(31,86)8)81(116)136-77-60(112)64(63(30(3)121-77)129-72-54(106)44(96)34(93)25-118-72)131-80-67(133-76-58(110)52(104)47(99)37(23-90)125-76)59(111)62(29(2)122-80)128-74-56(108)50(102)45(97)35(21-88)123-74/h10,27-30,32-69,71-80,88-90,92-113H,11-26H2,1-9H3,(H,114,115)/t28-,29-,30+,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45-,46-,47+,48-,49+,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,63-,64+,65+,66+,67+,68-,69-,71-,72-,73-,74-,75-,76-,77-,78+,79-,80-,83-,84+,85+,86+,87-/m0/s1	C87H138O49	Saponoside D	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]54C)C(=O)O[C@@H]4O[C@H](C)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@]3(C)C=O)O[C@@H]2C(O)=O)[C@H](O)[C@H](O)[C@H]1O	WIJVRDXENCOVLH-ALYUEFILSA-N	1968.001				cas	29741-72-8;	;kegg	C08977;	;knapsack	C00003550;	;formula	C87H138O49
chebi:31003				melissic acid		1-triacontanoic acid	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	452.79620	melissic acid	InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)	myricic acid	n-triacontanoic acid	triacontanoic acid	triacontoic acid	CH3-[CH2]28-COOH	VHOCUJPBKOZGJD-UHFFFAOYSA-N	C30H60O2	Triacontansaeure		chebi:27283	chebi:39418		beilstein	1803689;	;formula	C30H60O2;	;gmelin	1622816;	;lipid_maps_instance	LMFA01010030;	;cas	506-50-3;	;reaxys	1803689
chebi:128980				(2R,3S)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C28H37N3O3/c1-20-16-31(21(2)19-32)28(33)25-14-24(23-12-8-5-9-13-23)15-29-27(25)34-26(20)18-30(3)17-22-10-6-4-7-11-22/h4,6-7,10-12,14-15,20-21,26,32H,5,8-9,13,16-19H2,1-3H3/t20-,21-,26-/m0/s1	463.613	KHGWYQNTVNQZQS-WOVHNISZSA-N	C28H37N3O3				lincs	LSM-40532;	;formula	C28H37N3O3
chebi:60763				5-nitrouracil		C4H3N3O4	157.08430	[O-][N+](=O)c1c[nH]c(=O)[nH]c1=O	5-nitropyrimidine-2,4(1H,3H)-dione	TUARVSWVPPVUGS-UHFFFAOYSA-N	InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)				pmid	3950402	10513989	11456133;	;formula	C4H3N3O4;	;reaxys	10410
chebi:97556				(2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		FDXOBPCLNSDZHU-BZZKEYFGSA-N	C29H32FN3O3	489.582	CCCN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC(=CC=C4)F)[C@@H]([C@H]1C(=O)N[C@H](C)C5=CC=CC=C5)CO	InChI=1S/C29H32FN3O3/c1-3-14-32-26-23(24(17-34)27(32)28(35)31-18(2)19-8-5-4-6-9-19)16-33-25(26)13-12-22(29(33)36)20-10-7-11-21(30)15-20/h4-13,15,18,23-24,26-27,34H,3,14,16-17H2,1-2H3,(H,31,35)/t18-,23+,24+,26-,27+/m1/s1				lincs	LSM-8935;	;formula	C29H32FN3O3
chebi:128104				3-[4-[(8S,9S,10S)-6-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile		VQSQQTWXMLMOML-NLDZOOGBSA-N	C29H30FN3O	C1CCN2[C@H](CN(C1)CC3=CC=CC=C3F)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	455.567	InChI=1S/C29H30FN3O/c30-26-9-2-1-7-25(26)18-32-14-3-4-15-33-27(19-32)29(28(33)20-34)23-12-10-22(11-13-23)24-8-5-6-21(16-24)17-31/h1-2,5-13,16,27-29,34H,3-4,14-15,18-20H2/t27-,28-,29+/m1/s1		chebi:18379		lincs	LSM-39660;	;formula	C29H30FN3O
chebi:110789				1-[(4R,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		XWLPDPDFVWQKHJ-FHAGJXEFSA-N	C28H39N5O5	InChI=1S/C28H39N5O5/c1-19-15-33(26(34)17-31(3)4)20(2)18-38-24-13-12-22(30-28(36)29-21-10-8-7-9-11-21)14-23(24)27(35)32(5)16-25(19)37-6/h7-14,19-20,25H,15-18H2,1-6H3,(H2,29,30,36)/t19-,20-,25+/m1/s1	525.641	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C		chebi:24995		lincs	LSM-22233;	;formula	C28H39N5O5
chebi:111368				7-ethyl-7-methyl-2-sulfanylidene-6,9-dihydro-1H-pyrano[2,3]thieno[2,4-b]pyrimidin-4-one		GUDVDUMEQMYGHR-UHFFFAOYSA-N	CCC1(CC2=C(CO1)C3=C(S2)C(=O)NC(=S)N3)C	282.384	InChI=1S/C12H14N2O2S2/c1-3-12(2)4-7-6(5-16-12)8-9(18-7)10(15)14-11(17)13-8/h3-5H2,1-2H3,(H2,13,14,15,17)	C12H14N2O2S2				lincs	LSM-22824;	;formula	C12H14N2O2S2
chebi:64734				EDTA disodium salt (anhydrous)		disodium EDTA (anhydrous)	disodium EDTA (anh.)	EDTA disodium (anh.)	edetate disodium	[Na+].[Na+].[O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O	disodium edetate (anhydrous)	disodium EDTA	Na2H2EDTA	edetate disodium (anh.)	EDTA disodium (anhydrous)	EDTA disodium salt (anh.)	edetate disodium (anhydrous)	ZGTMUACCHSMWAC-UHFFFAOYSA-L	InChI=1S/C10H16N2O8.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;2*+1/p-2	disodium edetate (anh.)	C10H14N2Na2O8	Edetate disodium anhydrous	disodium edetate	N,N'-1,2-ethanediylbis[N-(carboxymethyl)glycine], disodium salt	Na2-EDTA	ethylenebis(iminodiacetic acid) disoidum salt	336.20630	EDTA disodium	disodium 2,2',2'',2'''-(ethane-1,2-diyldiammonio)tetraacetate				cas	139-33-3;	;beilstein	3822669;	;kegg	D03945;	;reaxys	3822669;	;formula	C10H14N2Na2O8
chebi:83336				14-HPDHE(1-)		InChI=1S/C22H32O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10-16,19,21,25H,2,5,8-9,17-18,20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+	(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosahexaenoate	CC\\C=C/C\\C=C/CC(OO)\\C=C\\C=C/C\\C=C/C\\C=C/CCC([O-])=O	(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosahexaenoate(1-)	C22H31O4	14-HPD(4,7,10,12,16,19)HE(1-)	OAGAUECBCOAGOL-BGKMTWLOSA-M	(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosa-4,7,10,12,16,19-hexaenoate	359.47970		chebi:76567	chebi:64012	chebi:131868	chebi:57560		formula	C22H31O4
chebi:52827				DY-681(1-)		InChI=1S/C36H46N2O9S2/c1-7-37(8-2)25-15-17-28-29(35(3,4)5)23-26(47-32(28)22-25)12-9-13-33-36(6,19-10-14-34(39)40)30-24-27(49(44,45)46)16-18-31(30)38(33)20-11-21-48(41,42)43/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46)/p-1	C36H45N2O9S2	2-{3-[4-tert-butyl-7-(diethylamino)chromenium-2-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	713.88100	RKHCUIVOUVDSDS-UHFFFAOYSA-M	[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O	2-{3-[4-tert-butyl-7-(diethylamino)-2H-chromen-2-ylidene]prop-1-en-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate		chebi:33554		formula	C36H45N2O9S2
chebi:65167				Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0)(1-)		YQMSFXBUDJRUEI-OZMZHQNZSA-M	InChI=1S/C54H106NO19P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(58)43(60)53(68)55-38(42(59)39(57)34-32-30-28-26-24-16-14-12-10-8-6-4-2)37-71-75(69,70)74-52-49(66)47(64)46(63)48(65)51(52)73-54-50(67)45(62)44(61)41(36-56)72-54/h38-52,54,56-67H,3-37H2,1-2H3,(H,55,68)(H,69,70)/p-1/t38-,39?,40?,41+,42-,43?,44+,45-,46+,47+,48-,49+,50-,51+,52+,54-/m0/s1	(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl phosphate	C54H105NO19P	CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC	1103.38060		chebi:64997		formula	C54H105NO19P
chebi:16034		chebi:14815	chebi:8149	chebi:26058		phosphoguanidinoacetic acid		197.08650	OC(=O)CNC(=N)NP(O)(O)=O	UUZLOPBEONRDRY-UHFFFAOYSA-N	N-[imino(phosphonoamino)methyl]glycine	C3H8N3O5P	phosphoguanidoacetate	Guanidinoacetate phosphate	(N'-phosphonoguanidino)acetic acid	(N'-phosphonocarbamimidamido)acetic acid	InChI=1S/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)	Phosphoguanidinoacetate				kegg	C03166;	;formula	C3H8N3O5P
chebi:30810				trichloroferrate(1-)		Cl3Fe	FeCl3(-)	162.20310	InChI=1S/3ClH.Fe/h3*1H;/q;;;+2/p-3	Cl[Fe-](Cl)Cl	IQUGDGIIAQZHGL-UHFFFAOYSA-K	[FeCl3](-)	trichloridoferrate(1-)	trichloridoferrate(II)				gmelin	323637;	;formula	Cl3Fe;	;molbase	1290
chebi:59348				alpha-D-Ko		[H][C@@]1(O[C@](O)([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO	GQQWVQCNFJXTNV-CXERMUKYSA-N	D-glycero-alpha-D-talo-oct-2-ulopyranosonic acid	Ko	C8H14O9	254.19140	InChI=1S/C8H14O9/c9-1-2(10)5-3(11)4(12)6(13)8(16,17-5)7(14)15/h2-6,9-13,16H,1H2,(H,14,15)/t2-,3-,4+,5-,6+,8-/m1/s1	alpha-ketooctonic acid		chebi:33720	chebi:33919	chebi:25384		pmid	19767317	12537694;	;formula	C8H14O9
chebi:113159				(5R)-5-tert-butyl-1-[(3S)-3-[(4-methylphenyl)thio]-3-phenylpropyl]-2-azepanone		409.629	C26H35NOS	InChI=1S/C26H35NOS/c1-20-10-13-23(14-11-20)29-24(21-8-6-5-7-9-21)17-19-27-18-16-22(26(2,3)4)12-15-25(27)28/h5-11,13-14,22,24H,12,15-19H2,1-4H3/t22-,24+/m1/s1	ZIWLVNLLFFCICD-VWNXMTODSA-N	CC1=CC=C(C=C1)S[C@@H](CCN2CC[C@@H](CCC2=O)C(C)(C)C)C3=CC=CC=C3		chebi:23000		lincs	LSM-24570;	;formula	C26H35NOS
chebi:73741				prostaglandin F2alpha dimethylamine		367.56580	CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCCN(C)C	InChI=1S/C22H41NO3/c1-4-5-9-12-18(24)14-15-20-19(21(25)17-22(20)26)13-10-7-6-8-11-16-23(2)3/h7,10,14-15,18-22,24-26H,4-6,8-9,11-13,16-17H2,1-3H3/b10-7-,15-14+/t18-,19+,20+,21-,22+/m0/s1	N-Dimethylaminoprostaglandin F2alpha	PGF2alpha dimethylamine	C22H41NO3	VNLQPSLXSAMMMJ-PIOKUXGXSA-N	(5Z,9alpha,11alpha,13E,15S)-1-(dimethylamino)prosta-5,13-diene-9,11,15-triol		chebi:32876	chebi:36066		cas	67508-09-2;	;reaxys	8730906;	;pmid	11197083;	;formula	C22H41NO3;	;lipid_maps_instance	LMFA03010114
chebi:83153				(5,6-dimethyl-1,10-phenanthroline)(1S,2S-diaminocyclohexane)platinum(II)(2+)		56MESS	[(1S,2S)-cyclohexane-1,2-diamine-kappa(2)N,N'](5,6-dimethyl-1,10-phenanthroline-kappa(2)N(1),N(10))platinum(2+)	C20H26N4Pt	517.53000	Cc1c(C)c2ccc[n+]3c2c2[n+](cccc12)[Pt--]31[NH2+][C@H]2CCCC[C@@H]2[NH2+]1	InChI=1S/C14H12N2.C6H14N2.Pt/c1-9-10(2)12-6-4-8-16-14(12)13-11(9)5-3-7-15-13;7-5-3-1-2-4-6(5)8;/h3-8H,1-2H3;5-6H,1-4,7-8H2;/q;;+2/t;5-,6-;/m.0./s1	IMHDLNUUBBHKNH-DQMILIFFSA-N				pmid	23784536	19121543	22740039	18597414	22814756	23226166	20535526	18412325;	;formula	C20H26N4Pt;	;reaxys	18047867
chebi:41982				9-(2-deoxy-5-O-phosphono-beta-D-ribosyl)-6-(phosphonooxy)-9H-purine		InChI=1S/C10H14N4O10P2/c15-5-1-7(23-6(5)2-22-25(16,17)18)14-4-13-8-9(14)11-3-12-10(8)24-26(19,20)21/h3-7,15H,1-2H2,(H2,16,17,18)(H2,19,20,21)/t5-,6+,7+/m0/s1	9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-6-(PHOSPHONOOXY)-9H-PURINE	GEECATYOCBMMIR-RRKCRQDMSA-N	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])nc2c(OP(=O)(O[H])O[H])nc([H])nc12	412.18664		chebi:36993		pdbechem	DOI;	;formula	
chebi:7921				Paramethadione		InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3	C7H11NO3	Paramethadione	157.167	VQASKUSHBVDKGU-UHFFFAOYSA-N	CCC1(C)OC(=O)N(C)C1=O				cas	115-67-3;	;kegg	C07411	D00495;	;formula	C7H11NO3
chebi:73306				(dT)20		thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-[5']thymidylic acid	thymidylic acid dodecanucleotide	thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-thymidylyl-(5'->3')-5'-thymidylic acid	C200H262N40O141P20	2'-deoxythymidylic acid dodecanucleotide	dodecathymidylic acid	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(O)=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O	deoxythymidylic acid dodecanucleotide	InChI=1S/C200H262N40O141P20/c1-81-41-221(181(262)201-161(81)242)141-21-101(241)121(343-141)61-324-383(285,286)364-103-23-143(223-43-83(3)163(244)203-183(223)264)345-123(103)63-326-385(289,290)366-105-25-145(225-45-85(5)165(246)205-185(225)266)347-125(105)65-328-387(293,294)368-107-27-147(227-47-87(7)167(248)207-187(227)268)349-127(107)67-330-389(297,298)370-109-29-149(229-49-89(9)169(250)209-189(229)270)351-129(109)69-332-391(301,302)372-111-31-151(231-51-91(11)171(252)211-191(231)272)353-131(111)71-334-393(305,306)374-113-33-153(233-53-93(13)173(254)213-193(233)274)355-133(113)73-336-395(309,310)376-115-35-155(235-55-95(15)175(256)215-195(235)276)357-135(115)75-338-397(313,314)378-117-37-157(237-57-97(17)177(258)217-197(237)278)359-137(117)77-340-399(317,318)380-119-39-159(239-59-99(19)179(260)219-199(239)280)361-139(119)79-342-401(321,322)381-120-40-160(240-60-100(20)180(261)220-200(240)281)362-140(120)80-341-400(319,320)379-118-38-158(238-58-98(18)178(259)218-198(238)279)360-138(118)78-339-398(315,316)377-116-36-156(236-56-96(16)176(257)216-196(236)277)358-136(116)76-337-396(311,312)375-114-34-154(234-54-94(14)174(255)214-194(234)275)356-134(114)74-335-394(307,308)373-112-32-152(232-52-92(12)172(253)212-192(232)273)354-132(112)72-333-392(303,304)371-110-30-150(230-50-90(10)170(251)210-190(230)271)352-130(110)70-331-390(299,300)369-108-28-148(228-48-88(8)168(249)208-188(228)269)350-128(108)68-329-388(295,296)367-106-26-146(226-46-86(6)166(247)206-186(226)267)348-126(106)66-327-386(291,292)365-104-24-144(224-44-84(4)164(245)204-184(224)265)346-124(104)64-325-384(287,288)363-102-22-142(344-122(102)62-323-382(282,283)284)222-42-82(2)162(243)202-182(222)263/h41-60,101-160,241H,21-40,61-80H2,1-20H3,(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,301,302)(H,303,304)(H,305,306)(H,307,308)(H,309,310)(H,311,312)(H,313,314)(H,315,316)(H,317,318)(H,319,320)(H,321,322)(H,201,242,262)(H,202,243,263)(H,203,244,264)(H,204,245,265)(H,205,246,266)(H,206,247,267)(H,207,248,268)(H,208,249,269)(H,209,250,270)(H,210,251,271)(H,211,252,272)(H,212,253,273)(H,213,254,274)(H,214,255,275)(H,215,256,276)(H,216,257,277)(H,217,258,278)(H,218,259,279)(H,219,260,280)(H,220,261,281)(H2,282,283,284)/t101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+/m0/s1	6101.87890	ISCAQIJUDLWAFM-RNZBHVFJSA-N				pmid	8647821;	;formula	C200H262N40O141P20
chebi:127534				(1S,2aS,8bS)-1-(hydroxymethyl)-4-[(2-methoxyphenyl)-oxomethyl]-N-phenyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		443.495	COC1=CC=CC=C1C(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)NC4=CC=CC=C4)CO)C5=CC=CC=C52	C26H25N3O4	InChI=1S/C26H25N3O4/c1-33-23-14-8-6-12-19(23)25(31)28-15-21-24(18-11-5-7-13-20(18)28)22(16-30)29(21)26(32)27-17-9-3-2-4-10-17/h2-14,21-22,24,30H,15-16H2,1H3,(H,27,32)/t21-,22-,24+/m1/s1	CLVZMKYRVQCIMH-AKFKNWHVSA-N				lincs	LSM-39092;	;formula	C26H25N3O4
chebi:81139				Cnidilin		NNDOCYLWULORAM-UHFFFAOYSA-N	COc1c2occc2c(OCC=C(C)C)c2ccc(=O)oc12	InChI=1S/C17H16O5/c1-10(2)6-8-20-14-11-4-5-13(18)22-16(11)17(19-3)15-12(14)7-9-21-15/h4-7,9H,8H2,1-3H3	C17H16O5	Isophellopterin	300.30590				kegg	C17503;	;formula	C17H16O5
chebi:35746				fatty aldehyde		[*]C=O	a fatty aldehyde	CHOR	fatty aldehydes	29.01800		chebi:59768		pmid	21341652	15210368	21347727;	;formula	CHOR
chebi:90320				pyruvate ester		2-ketopropionate esters	C3H3O3R	2-oxopropanoate esters	2-oxopropionate ester	2-ketopropionate ester	alpha-ketopropionate esters	2-ketopropanoate ester	2-oxopropionate esters	2-ketopropanoate esters	CC(=O)C(=O)O*	alpha-oxopropanoate ester	2-oxopropanoate ester	alpha-ketopropanoate esters	alpha-ketopropionate ester	alpha-oxopropanoate esters	alpha-oxopropionate ester	pyruvate esters	87.054	alpha-ketopropanoate ester	alpha-oxopropionate esters		chebi:51848		formula	C3H3O3R
chebi:51720				ynal		53.03940	C3HOR	ynals	[H]C(=O)C#C[*]		chebi:73474	chebi:51718		formula	C3HOR
chebi:41065				5-(hydroxymethylamino)-3-methylpyrrolidine-2-carboxylic acid		InChI=1S/C7H14N2O3/c1-4-3-5(9(2)12)8-6(4)7(10)11/h4-6,8,12H,3H2,1-2H3,(H,10,11)/t4-,5-,6-/m1/s1	PGYJBAGGGAUHGV-HSUXUTPPSA-N	C7H14N2O3	174.19774	5-(HYDROXY-METHYL-AMINO)-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID	(3R,5R)-5-[hydroxy(methyl)amino]-3-methyl-D-proline	[H]ON(C([H])([H])[H])[C@@]1([H])N([H])[C@@]([H])(C(=O)O[H])[C@]([H])(C([H])([H])[H])C1([H])[H]		chebi:46701		pdbechem	BG4;	;formula	C7H14N2O3
chebi:117841				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide		C30H44FN3O6S	InChI=1S/C30H44FN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22-,23-,29+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F	MEJMTXOOFVGIJM-FSDPBTBWSA-N	593.752		chebi:24995		lincs	LSM-29290;	;formula	C30H44FN3O6S
chebi:40494				(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-\{[(2Z)-2-methylbut-2-enoyl]oxy\}-7-(octanoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl 12-[(tert-butoxycarbonyl)amino]dodecanoate		(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-7-(octanoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl 12-[(tert-butoxycarbonyl)amino]dodecanoate	IBTNJSDBPZIGKM-GGGDSPQJSA-N	[H]O[C@@]1(C(=O)O[C@@]2([H])C3=C(C([H])([H])[H])[C@]([H])(OC(=O)C(=C(\\[H])C([H])([H])[H])\\C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]3([H])[C@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]12O[H])C([H])([H])[H]	InChI=1S/C47H75NO14/c1-11-13-14-20-23-27-35(51)58-39-37-36(31(4)38(39)59-41(52)30(3)12-2)40-47(56,46(10,55)42(53)60-40)33(29-45(37,9)61-32(5)49)57-34(50)26-24-21-18-16-15-17-19-22-25-28-48-43(54)62-44(6,7)8/h12,33,37-40,55-56H,11,13-29H2,1-10H3,(H,48,54)/b30-12-/t33-,37+,38-,39-,40-,45-,46+,47+/m0/s1	878.09674		chebi:35748		pdbechem	AD4;	;formula	
chebi:121795				N-[3-(1-azepanylsulfonyl)-4-methylphenyl]-2-(4-quinazolinylthio)acetamide		CC1=C(C=C(C=C1)NC(=O)CSC2=NC=NC3=CC=CC=C32)S(=O)(=O)N4CCCCCC4	C23H26N4O3S2	InChI=1S/C23H26N4O3S2/c1-17-10-11-18(14-21(17)32(29,30)27-12-6-2-3-7-13-27)26-22(28)15-31-23-19-8-4-5-9-20(19)24-16-25-23/h4-5,8-11,14,16H,2-3,6-7,12-13,15H2,1H3,(H,26,28)	470.611	BTCGXZHPIJJNKU-UHFFFAOYSA-N				lincs	LSM-33238;	;formula	C23H26N4O3S2
chebi:65759				dianversicoside E		JGRYZOSHBHWVJX-QPLFLNKMSA-N	23-O-beta-D-glucopyranosyl-3beta,16alpha-dihydroxyolean-12-en-23alpha,28beta-dioic acid 28-O-[beta-D-glucopyranosyl(1->3)]{[beta-D-glucopyranosyl(1->2)][beta-D-glucopyranosyl(1->6)]}-beta-D-glucopyranoside	C60H96O31	InChI=1S/C60H96O31/c1-55(2)13-14-60(23(15-55)22-7-8-29-56(3)11-10-31(65)59(6,30(56)9-12-57(29,4)58(22,5)16-32(60)66)53(80)90-50-44(78)40(74)35(69)26(19-63)85-50)54(81)91-51-45(79)46(88-48-42(76)38(72)33(67)24(17-61)83-48)37(71)28(87-51)21-82-52-47(41(75)36(70)27(20-64)86-52)89-49-43(77)39(73)34(68)25(18-62)84-49/h7,23-52,61-79H,8-21H2,1-6H3/t23-,24+,25+,26+,27+,28+,29+,30+,31-,32+,33+,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46-,47+,48-,49-,50-,51-,52+,56+,57+,58+,59-,60+/m0/s1	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H]1O	1313.38560		chebi:33308		reaxys	19700159;	;formula	C60H96O31;	;pmid	19290648
chebi:81561				5,6-Epoxy-18R-HEPE		C20H28O4	ZPAJZAMPZXISSE-LZXXFFAVSA-N	CC[C@@H](O)\\C=C\\C=C/C\\C=C\\C=C\\C=C\\C1OC1CCCC(O)=O	InChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/b5-3+,8-6-,9-7+,13-10+,14-11+/t17-,18?,19?/m1/s1	5,6-Epoxy,18R-hydroxy-7E,9E,11Z,14Z,16E-eicosapentaenoic acid	332.43390		chebi:25029		kegg	C18175;	;formula	C20H28O4
chebi:132273				tembotrione		InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3	2-{2-chloro-4-(methanesulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}cyclohexane-1,3-dione	IUQAXCIUEPFPSF-UHFFFAOYSA-N	C17H16ClF3O6S	2-{2-chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}cyclohexane-1,3-dione	440.820	C1(C(C(CCC1)=O)C(=O)C2=C(C(=C(C=C2)S(C)(=O)=O)COCC(F)(F)F)Cl)=O	2-[2-chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl]-1,3-cyclohexanedione	2-{2-chloro-4-mesyl-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}cyclohexane-1,3-dione		chebi:25698	chebi:3992	chebi:76224		pesticides	tembotrione;	;formula	C17H16ClF3O6S;	;cas	335104-84-2;	;agr	IND44616450	IND44066947;	;pmid	27255802	23518282	27052932	25192697;	;reaxys	11322456
chebi:27417		chebi:10633	chebi:25832	chebi:45248		p-xylene		1,4-xylene	p-Methyltoluene	106.16500	1,4-Dimethylbenzene	4-methyltoluene	1,4-Dimethylbenzol	PARA-XYLENE	C8H10	Cc1ccc(C)cc1	URLKBWYHVLBVBO-UHFFFAOYSA-N	4-xylene	p-dimethylbenzene	InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3	para-xylene	p-Xylene	p-Xylol		chebi:27338		wikipedia	P-Xylene;	;um-bbd_compid	c0083;	;pdbechem	PXY;	;kegg	C06756;	;formula	C8H10;	;cas	106-42-3;	;metacyc	CPD-1422;	;reaxys	1901563;	;beilstein	1901563;	;hmdb	HMDB59924;	;gmelin	2697;	;drugbank	DB03463;	;pmid	24028095	23316419
chebi:71512				1-O-vanilloyl-beta-D-glucose		C14H18O9	330.28730	COc1cc(ccc1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1-O-vanilloyl-beta-D-glucose	InChI=1S/C14H18O9/c1-21-8-4-6(2-3-7(8)16)13(20)23-14-12(19)11(18)10(17)9(5-15)22-14/h2-4,9-12,14-19H,5H2,1H3/t9-,10-,11+,12-,14+/m1/s1	1-O-(4-hydroxy-3-methoxybenzoyl)-beta-D-glucopyranose	YROOZUQRTLHXIO-DIACKHNESA-N				reaxys	41323;	;formula	C14H18O9;	;metacyc	CPD-15006
chebi:74834				12-aminolauroyl tripalmitoyl cardiolipin diammonium salt		diammonium (2R)-3-[(12-aminododecanoyl)oxy]-2-(hexadecanoyloxy)propyl (2R)-2,3-bis(hexadecanoyloxy)propyl 2-hydroxypropane-1,3-diyl bis(phosphate)	1346.81530	InChI=1S/C69H135NO17P2.2H3N/c1-4-7-10-13-16-19-22-25-28-32-37-42-47-52-66(72)80-59-64(86-68(74)54-49-44-39-33-29-26-23-20-17-14-11-8-5-2)61-84-88(76,77)82-57-63(71)58-83-89(78,79)85-62-65(60-81-67(73)53-48-43-38-35-31-36-41-46-51-56-70)87-69(75)55-50-45-40-34-30-27-24-21-18-15-12-9-6-3;;/h63-65,71H,4-62,70H2,1-3H3,(H,76,77)(H,78,79);2*1H3/t63-,64+,65+;;/m0../s1	C69H141N3O17P2	JTWNRGBZSWTQDT-QEVAIFLWSA-N	diammonium (2R)-3-[(12-aminododecanoyl)oxy]-2-(palmitoyloxy)propyl (2R)-2,3-bis(palmitoyloxy)propyl 2-hydroxypropane-1,3-diyl bis(phosphate)	[NH4+].[NH4+].CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCN)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC				pmid	23090649;	;formula	C69H141N3O17P2
chebi:61138				N-hydroxy-L-valine		N-hydroxyvaline	N-hydroxy-L-valine	CC(C)[C@H](NO)C(O)=O	InChI=1S/C5H11NO3/c1-3(2)4(6-9)5(7)8/h3-4,6,9H,1-2H3,(H,7,8)/t4-/m0/s1	PXEKBQAJOBYINU-BYPYZUCNSA-N	133.14570	C5H11NO3		chebi:50760	chebi:61139		reaxys	6588754;	;formula	C5H11NO3
chebi:116670				N-[[5-(4-nitrophenyl)-2-furanyl]methylideneamino]-3-pyridinecarboxamide		InChI=1S/C17H12N4O4/c22-17(13-2-1-9-18-10-13)20-19-11-15-7-8-16(25-15)12-3-5-14(6-4-12)21(23)24/h1-11H,(H,20,22)	336.302	C1=CC(=CN=C1)C(=O)NN=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]	C17H12N4O4	OHKQJEGTOCPDIP-UHFFFAOYSA-N		chebi:25529		lincs	LSM-28125;	;formula	C17H12N4O4
chebi:24018				farnesyl phosphate		farnesyl phosphates		chebi:16460		
chebi:107279				2-[(2-anilino-2-oxoethyl)thio]butanedioic acid		C12H13NO5S	C1=CC=C(C=C1)NC(=O)CSC(CC(=O)O)C(=O)O	KFWWYZRSCMOOJW-UHFFFAOYSA-N	InChI=1S/C12H13NO5S/c14-10(13-8-4-2-1-3-5-8)7-19-9(12(17)18)6-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)	283.302		chebi:13248		lincs	LSM-18633;	;formula	C12H13NO5S
chebi:100829				(3R)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		551.699	InChI=1S/C30H37N3O5S/c1-30(2,3)39(36)33-19-23-18-25(29(35)31-13-15-37-4)32-28(27(23)26(33)12-14-34)22-10-6-8-20(16-22)21-9-7-11-24(17-21)38-5/h6-11,16-18,26,34H,12-15,19H2,1-5H3,(H,31,35)/t26-,39?/m1/s1	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)OC)C(=O)NCCOC	C30H37N3O5S	NSGNWJNYRBQKFH-ZFPLWWAGSA-N				lincs	LSM-12203;	;formula	C30H37N3O5S
chebi:81329				Gambiriin B2		C30H26O11	O[C@H]1Cc2c(O)cc3O[C@@H](Cc4c(O)cc(O)cc4O)[C@@H](c3c2O[C@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1	HLOYODWMNGTCGH-JVGXHWGJSA-N	InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)22(37)5-12)28-26(40-25)11-21(36)16-9-24(39)29(41-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24-25,27,29,31-39H,9-10H2/t24-,25-,27-,29-/m0/s1	562.52080				kegg	C17776;	;formula	C30H26O11
chebi:25155				manganese cation		Mn	manganese cation	manganese cations				formula	Mn
chebi:74803				furaltadone		C13H16N4O6	YVQVOQKFMFRVGR-UHFFFAOYSA-N	324.28930	[H]C(=NN1CC(CN2CCOCC2)OC1=O)c1ccc(o1)[N+]([O-])=O	5-(morpholinomethyl)-3-((5-nitrofurfurylidene)amino)oxazolidone	furaltadonum	furaltadone	5-morpholinomethyl-3-(5-nitro-2-furfurylidine-amino)-2-oxazolidinone	5-(morpholin-4-ylmethyl)-3-{[(5-nitro-2-furyl)methylene]amino}-1,3-oxazolidin-2-one	furaltadona	InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2	Altafur				lincs	LSM-5034;	;kegg	D02510;	;formula	C13H16N4O6;	;cas	139-91-3;	;patent	CN101497609	US2802002;	;pmid	23445479	22486660	21109284	22011291	23200392	23810835	13689146;	;reaxys	363627
chebi:117371				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide		COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	InChI=1S/C30H32N2O6/c1-36-18-29(35)32-22-11-12-26-24(13-22)25-14-23(37-27(17-33)30(25)38-26)15-28(34)31-16-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-13,23,25,27,30,33H,14-18H2,1H3,(H,31,34)(H,32,35)/t23-,25-,27-,30+/m1/s1	516.586	GRQDGDFBWRYOPG-HUPNWNGMSA-N	C30H32N2O6				lincs	LSM-28820;	;formula	C30H32N2O6
chebi:101975				LSM-13336		CCN1[C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@H]1[C@H]([C@@H]2CO)C(=O)NCCCN5CCOCC5	InChI=1S/C27H36N4O4/c1-2-30-23-17-31-22(10-9-20(27(31)34)19-7-4-3-5-8-19)25(30)24(21(23)18-32)26(33)28-11-6-12-29-13-15-35-16-14-29/h3-5,7-10,21,23-25,32H,2,6,11-18H2,1H3,(H,28,33)/t21-,23-,24+,25+/m1/s1	480.600	VXNMHMGWLBIVRP-VGCGRUFVSA-N	C27H36N4O4				lincs	LSM-13336;	;formula	C27H36N4O4
chebi:91959				(4R,4aS,7S,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol		NETZHAKZCGBWSS-XDWDPSITSA-N	C21H27NO4	C1CC(C1)CN2CC[C@]34C5[C@H](CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)O	357.444	InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19?,20-,21+/m0/s1				lincs	LSM-1908;	;formula	C21H27NO4
chebi:93044				N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3-pyridinyl)ethyl]-N-(4-tert-butylphenyl)-2-furancarboxamide		C26H31N3O3	JXGIYKRRPGCLFV-JOCHJYFZSA-N	CC(C)(C)C1=CC=C(C=C1)N([C@H](C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)C3=CC=CO3	InChI=1S/C26H31N3O3/c1-25(2,3)19-11-13-20(14-12-19)29(24(31)21-10-8-16-32-21)22(18-9-7-15-27-17-18)23(30)28-26(4,5)6/h7-17,22H,1-6H3,(H,28,30)/t22-/m1/s1	433.544				lincs	LSM-3326;	;formula	C26H31N3O3
chebi:3768				Cnicin		378.417	InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5+,14-8-/t15-,16-,17+,18+/m0/s1	C20H26O7	Cnicin	ZTDFZLVUIVPZDU-QGNHJMHWSA-N	C\\C1=C/CC\\C(CO)=C\\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C1)OC(=O)C(=C)[C@@H](O)CO		chebi:73011		cas	24394-09-0;	;kegg	C09362;	;knapsack	C00003232;	;formula	C20H26O7
chebi:30085				ethynyl		hydridodicarbon(.)	ethynyl radical	XEHVFKKSDRMODV-UHFFFAOYSA-N	[C]#C	InChI=1S/C2H/c1-2/h1H	C2H	C2H(.)	HCC(.)	25.02934	ethynyl		chebi:73477		beilstein	1814004;	;cas	2122-48-7;	;gmelin	48916;	;formula	C2H
chebi:16995		chebi:25730	chebi:44583	chebi:7811		oxalic acid		H2ox	Oxalic acid	Oxalsaeure	InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)	C2H2O4	MUBZPKHOEPUJKR-UHFFFAOYSA-N	Ethanedioic acid	90.03490	oxalic acid	Ethandisaeure	OXALIC ACID	OC(=O)C(O)=O	ethane-1,2-dioic acid	HOOCCOOH		chebi:28383		wikipedia	Oxalic_acid;	;pdbechem	OXD;	;kegg	C00209;	;formula	C2H2O4;	;lipid_maps_instance	LMFA01170031;	;cas	144-62-7;	;metacyc	OXALATE;	;knapsack	C00001198;	;pmid	15587083	22735334;	;beilstein	385686;	;hmdb	HMDB02329;	;gmelin	2208;	;drugbank	DB03902;	;reaxys	385686
chebi:97792				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C28H27N3O7	FEEKZGTVSGSFLP-HXMVMFLPSA-N	517.531	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=CC=N6	InChI=1S/C28H27N3O7/c32-14-25-27-21(11-19(37-25)12-26(33)30-13-18-3-1-2-8-29-18)20-10-17(5-7-22(20)38-27)31-28(34)16-4-6-23-24(9-16)36-15-35-23/h1-10,19,21,25,27,32H,11-15H2,(H,30,33)(H,31,34)/t19-,21-,25-,27+/m1/s1				lincs	LSM-9171;	;formula	C28H27N3O7
chebi:99628				3-chloro-N-[(2S,3S)-4-[(4-fluorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide		C22H30ClFN2O6S2	C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC	537.068	KNLROJRONDBMAV-PNLZDCPESA-N	InChI=1S/C22H30ClFN2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-7-5-6-18(23)12-21)22(32-4)14-25(3)33(28,29)20-10-8-19(24)9-11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17-,22+/m0/s1		chebi:35358		lincs	LSM-11007;	;formula	C22H30ClFN2O6S2
chebi:16376		chebi:22438	chebi:10316	chebi:12293		alpha-N-peptidyl-L-glutamine		alpha-N-peptidyl-L-glutamine	C9H14N4O5R2(C2H2NOR)n	alpha-N-Peptidyl-L-glutamine				kegg	C03905;	;formula	C9H14N4O5R2(C2H2NOR)n
chebi:129571				N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		InChI=1S/C39H43F3N6O5/c1-24-20-48(25(2)23-49)36(50)19-28-18-31(45-38(52)44-30-14-12-29(13-15-30)39(40,41)42)16-17-34(28)53-35(24)22-47(3)21-26-8-10-27(11-9-26)37(51)46-33-7-5-4-6-32(33)43/h4-18,24-25,35,49H,19-23,43H2,1-3H3,(H,46,51)(H2,44,45,52)/t24-,25+,35-/m1/s1	YPKBHAMQCQAOQB-ZENPUIFLSA-N	732.793	C39H43F3N6O5	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO		chebi:22702		lincs	LSM-41122;	;formula	C39H43F3N6O5
chebi:69515				(2R,2'R,4R,4'R)-4,4'-dihydroxy-3,3',4,4'-tetrahydro-2,2'-binaphthalene-1,1'(2H,2'H)-dione		C20H18O4	(2R,2'R,4R,4'R)-4,4'-dihydroxy-3,3',4,4'-tetrahydro-2,2'-binaphthalene-1,1'(2H,2'H)-dione	InChI=1S/C20H18O4/c21-17-9-15(19(23)13-7-3-1-5-11(13)17)16-10-18(22)12-6-2-4-8-14(12)20(16)24/h1-8,15-18,21-22H,9-10H2/t15-,16-,17-,18-/m1/s1	322.35450	KXYYQTOKRSUJFQ-BRSBDYLESA-N	O[C@@H]1CC([C@H]2C[C@@H](O)c3ccccc3C2=O)C(=O)c2ccccc12	(4RS,4'RS)-dihydroxy-(2RS,2'RS)-binaphthalene-1,1'-dione		chebi:35681	chebi:3992		reaxys	22020806;	;formula	C20H18O4;	;pmid	21973054
chebi:50833				cadmium sulfide		cadmium sulfide	S=[Cd]	Kadmiumsulfid	Cadmiumsulfid	InChI=1S/Cd.S	cadmium(II) sulfide	CJOBVZJTOIVNNF-UHFFFAOYSA-N	cadmium sulphide	CdS	cadmium(2+) sulfide	144.47700				cas	1306-23-6;	;gmelin	13655;	;formula	CdS
chebi:119029				1-(4-fluorophenyl)-3-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea		InChI=1S/C19H24FN3O5/c20-13-1-3-14(4-2-13)21-19(26)22-16-6-5-15(28-17(16)12-24)11-18(25)23-7-9-27-10-8-23/h1-6,15-17,24H,7-12H2,(H2,21,22,26)/t15-,16+,17+/m1/s1	393.410	C19H24FN3O5	C1COCCN1C(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=C(C=C3)F	TXBZUYXXZRGZTP-IKGGRYGDSA-N				lincs	LSM-30478;	;formula	C19H24FN3O5
chebi:87099				4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate		C17H13N2O5S	357.36100	acid red 4(1-)	InChI=1S/C17H14N2O5S/c1-24-15-9-5-4-8-13(15)18-19-14-10-16(25(21,22)23)11-6-2-3-7-12(11)17(14)20/h2-10,20H,1H3,(H,21,22,23)/p-1/b19-18+	JRLHFEXLBNGRJO-VHEBQXMUSA-M	4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate	COc1ccccc1\\N=N\\c1cc(c2ccccc2c1O)S([O-])(=O)=O		chebi:33554		formula	C17H13N2O5S
chebi:48843				disodium selenite		Natriumselenit	sodium selenite	InChI=1S/2Na.H2O3Se/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2	Na2O3Se	172.93774	[Na+].[Na+].[O-][Se]([O-])=O	BVTBRVFYZUCAKH-UHFFFAOYSA-L	disodium selenite				wikipedia	Sodium_selenite;	;cas	10102-18-8;	;kegg	C18385;	;gmelin	30272;	;formula	Na2O3Se
chebi:58384				cadaverine(2+)		104.19390	C5H16N2	InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2	VHRGRCVQAFMJIZ-UHFFFAOYSA-P	[NH3+]CCCCC[NH3+]	pentane-1,5-bis(aminium)	pentane-1,5-diaminium	cadaverine		chebi:70977		metacyc	CADAVERINE;	;formula	C5H16N2
chebi:123138				N-[2-[(2R,5R,6R)-5-[[(2-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclohexanecarboxamide		InChI=1S/C22H32FN3O4/c23-17-8-4-5-9-18(17)25-22(29)26-19-11-10-16(30-20(19)14-27)12-13-24-21(28)15-6-2-1-3-7-15/h4-5,8-9,15-16,19-20,27H,1-3,6-7,10-14H2,(H,24,28)(H2,25,26,29)/t16-,19-,20+/m1/s1	421.506	C1CCC(CC1)C(=O)NCC[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3F	C22H32FN3O4	ABKGFAHRWOKBSI-AHRSYUTCSA-N				lincs	LSM-34580;	;formula	C22H32FN3O4
chebi:120565				4-(1,3-benzodioxol-5-ylhydrazinylidene)-5-imino-1-phenyl-3-pyrazolamine		C16H14N6O2	C1OC2=C(O1)C=C(C=C2)NN=C3C(=NN(C3=N)C4=CC=CC=C4)N	322.322	ITKWYUQZWOZMRH-UHFFFAOYSA-N	InChI=1S/C16H14N6O2/c17-15-14(16(18)22(21-15)11-4-2-1-3-5-11)20-19-10-6-7-12-13(8-10)24-9-23-12/h1-8,18-19H,9H2,(H2,17,21)				lincs	LSM-32008;	;formula	C16H14N6O2
chebi:81129				13-Hydroxygermacrone		C15H22O2	234.33400	InChI=1S/C15H22O2/c1-11-5-4-6-12(2)9-15(17)14(8-7-11)13(3)10-16/h6-7,16H,4-5,8-10H2,1-3H3/b11-7+,12-6-,14-13-	OYONKNQJEXRUQZ-PQDRPWSESA-N	C\\C(CO)=C1/C\\C=C(C)\\CCC=C(C)CC1=O				kegg	C17491;	;formula	C15H22O2
chebi:110688				1-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-cyclohexylurea		InChI=1S/C26H40N4O5/c1-17-14-30(19(3)31)18(2)16-35-23-12-11-21(28-26(33)27-20-9-7-6-8-10-20)13-22(23)25(32)29(4)15-24(17)34-5/h11-13,17-18,20,24H,6-10,14-16H2,1-5H3,(H2,27,28,33)/t17-,18-,24+/m0/s1	C26H40N4O5	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C	ZWIPCDYWVZDKTM-LLJLJFOGSA-N	488.621		chebi:24995		lincs	LSM-22133;	;formula	C26H40N4O5
chebi:130561				1-cyclohexyl-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		CMLTYIJXOZVOLL-PDTNBVABSA-N	C37H48N4O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO	612.803	InChI=1S/C37H48N4O4/c1-26-22-41(27(2)25-42)36(43)21-31-20-33(39-37(44)38-32-12-8-5-9-13-32)18-19-34(31)45-35(26)24-40(3)23-28-14-16-30(17-15-28)29-10-6-4-7-11-29/h4,6-7,10-11,14-20,26-27,32,35,42H,5,8-9,12-13,21-25H2,1-3H3,(H2,38,39,44)/t26-,27-,35+/m0/s1				lincs	LSM-42110;	;formula	C37H48N4O4
chebi:105202				N-propan-2-ylcarbamic acid [1-(4-methyl-2-phenyl-5-thiazolyl)ethylideneamino] ester		317.408	CC1=C(SC(=N1)C2=CC=CC=C2)C(=NOC(=O)NC(C)C)C	UFNAEUOXECFKRF-UHFFFAOYSA-N	C16H19N3O2S	InChI=1S/C16H19N3O2S/c1-10(2)17-16(20)21-19-12(4)14-11(3)18-15(22-14)13-8-6-5-7-9-13/h5-10H,1-4H3,(H,17,20)				lincs	LSM-16565;	;formula	C16H19N3O2S
chebi:113232				N-ethyl-3-(2-furanyl)-2-[(1-oxo-3-phenylprop-2-enyl)amino]-2-propenamide		C18H18N2O3	CCNC(=O)C(=CC1=CC=CO1)NC(=O)C=CC2=CC=CC=C2	PAMQTYKVKCWTCF-UHFFFAOYSA-N	310.348	InChI=1S/C18H18N2O3/c1-2-19-18(22)16(13-15-9-6-12-23-15)20-17(21)11-10-14-7-4-3-5-8-14/h3-13H,2H2,1H3,(H,19,22)(H,20,21)		chebi:51569		lincs	LSM-24643;	;formula	C18H18N2O3
chebi:94272				6-amino-2-methyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile		C22H23N5	InChI=1S/C22H23N5/c1-14(2)15-4-6-16(7-5-15)20-17(10-23)21(26)22(12-24,13-25)19-8-9-27(3)11-18(19)20/h4-8,14,18,20H,9,11,26H2,1-3H3	RZZPFYJDTQFYDP-UHFFFAOYSA-N	357.452	CC(C)C1=CC=C(C=C1)C2C3CN(CC=C3C(C(=C2C#N)N)(C#N)C#N)C				lincs	LSM-4898;	;formula	C22H23N5
chebi:118329				2-chloro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-propyl-1-triazolyl)ethyl]-3-oxanyl]benzenesulfonamide		PYJMYSQFCOCJMQ-RYQLBKOJSA-N	CCCC1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3Cl	442.962	C19H27ClN4O4S	InChI=1S/C19H27ClN4O4S/c1-2-5-14-12-24(23-21-14)11-10-15-8-9-17(18(13-25)28-15)22-29(26,27)19-7-4-3-6-16(19)20/h3-4,6-7,12,15,17-18,22,25H,2,5,8-11,13H2,1H3/t15-,17-,18+/m0/s1				lincs	LSM-29778;	;formula	C19H27ClN4O4S
chebi:124090				4-fluoro-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		InChI=1S/C31H46FN3O6S/c1-6-16-34(5)20-30-22(2)19-35(23(3)21-36)31(37)28-18-26(33-42(38,39)27-13-10-25(32)11-14-27)12-15-29(28)41-24(4)9-7-8-17-40-30/h10-15,18,22-24,30,33,36H,6-9,16-17,19-21H2,1-5H3/t22-,23+,24+,30+/m0/s1	ZDQGJCPJPDTJMO-QXFFIUSXSA-N	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@H](C)CO)C	C31H46FN3O6S	607.779		chebi:24995		lincs	LSM-35532;	;formula	C31H46FN3O6S
chebi:58041				heparosan N-sulfate L-iduronate polyanion		H2O(C12H17NO13S)n	poly[(1->4)-(alpha-L-idopyranosyluronate)-(1->4)-2-deoxy-2-sulfonatoamino-alpha-D-glucopyranosyl]	heparosan-N-sulfate D-iduronate		chebi:29067	chebi:63551	chebi:61660		formula	H2O(C12H17NO13S)n
chebi:78303				aclacinomycin S zwitterion		aclacinomycin S	699.74140	InChI=1S/C36H45NO13/c1-7-36(45)14-23(49-24-12-20(37(4)5)34(16(3)48-24)50-25-13-22(39)30(40)15(2)47-25)27-18(29(36)35(44)46-6)11-19-28(33(27)43)32(42)26-17(31(19)41)9-8-10-21(26)38/h8-11,15-16,20,22-25,29-30,34,38-40,43,45H,7,12-14H2,1-6H3/t15-,16-,20-,22-,23-,24-,25-,29-,30+,34+,36+/m0/s1	CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC	C36H45NO13	DNZPQXXGAMXDHH-FCNQEGBTSA-N	(1R,2R,4S)-2-ethyl-2,7-dihydroxy-1-(methoxycarbonyl)-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-3-(dimethylazaniumyl)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracen-5-olate				pmid	15078101;	;formula	C36H45NO13;	;metacyc	CPD-15765
chebi:15868		chebi:13263	chebi:3265	chebi:20864		CDP-N-methylethanolamine		CNCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O	RSPRLQAZJOAGFP-QCNRFFRDSA-N	cytidine 5'-{3-[2-(methylamino)ethyl] dihydrogen diphosphate}	InChI=1S/C12H22N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,14,17-18H,3,5-6H2,1H3,(H,20,21)(H,22,23)(H2,13,15,19)/t7-,9-,10-,11-/m1/s1	C12H22N4O11P2	460.27096	CDP-N-methylethanolamine		chebi:25604		kegg	C03486;	;formula	C12H22N4O11P2
chebi:132307				[6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->]n		[6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->]n	desialylated Streptococcus suis serotype 14 capsular polysaccharide	[6)[Gal(beta1-4)GlcNAc(beta1-3)]Gal(beta1-3)Gal(beta1-4)Glc(beta1-]n	desialylated S. suis serotype 14 capsular polysaccharide	[6)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)]-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->]n	(C32H53NO25)n.H2O	[6)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->]n				pmid	26912653	23527632;	;formula	(C32H53NO25)n.H2O
chebi:109941				N-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide		499.562	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)C4=CN=CC=C4)[C@H](C)CO	DGDCFHNDGOPSJV-CEYNDMKZSA-N	C28H29N5O4	InChI=1S/C28H29N5O4/c1-18-15-33(19(2)17-34)28(36)24-11-23(21-8-6-20(12-29)7-9-21)14-31-26(24)37-25(18)16-32(3)27(35)22-5-4-10-30-13-22/h4-11,13-14,18-19,25,34H,15-17H2,1-3H3/t18-,19+,25-/m0/s1				lincs	LSM-21368;	;formula	C28H29N5O4
chebi:111344				4-[4-[[[1-(2-methylpropyl)-3-pyrrolidinyl]methylamino]-oxomethyl]-3-oxo-1H-isoindol-2-yl]-1-piperidinecarboxylic acid ethyl ester		InChI=1S/C26H38N4O4/c1-4-34-26(33)29-12-9-21(10-13-29)30-17-20-6-5-7-22(23(20)25(30)32)24(31)27-14-19-8-11-28(16-19)15-18(2)3/h5-7,18-19,21H,4,8-17H2,1-3H3,(H,27,31)	JKIWFSPGYAUEPD-UHFFFAOYSA-N	CCOC(=O)N1CCC(CC1)N2CC3=CC=CC(=C3C2=O)C(=O)NCC4CCN(C4)CC(C)C	470.605	C26H38N4O4				lincs	LSM-22800;	;formula	C26H38N4O4
chebi:58279				3-(3,4-dihydroxyphenyl)lactate		3-(3,4-dihydroxyphenyl)lactate anion	3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate	C9H9O5	197.16480	InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/p-1	OC(Cc1ccc(O)c(O)c1)C([O-])=O	3-(3,4-dihydroxyphenyl)lactate(1-)	PAFLSMZLRSPALU-UHFFFAOYSA-M		chebi:36059		formula	C9H9O5
chebi:82899				N-acyl-15-methylhexadecasphinganine-1-phosphocholine		C23H48N2O6PR	CC(C)CCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	15-methylhexadecadihydrosphingomyelin	15-methylhexadecadihydroceramide-1-phosphocholine	479.61080	N-acyl-15-methylhexadecasphinganine-1-phosphocholine	N-acyl-15-methylhexadecadihydrosphingosine-1-phosphocholine		chebi:64583		formula	C23H48N2O6PR
chebi:73448				Asp-Gln-Ser		C12H20N4O8	D-Q-S	DXQOQMCLWWADMU-ACZMJKKPSA-N	InChI=1S/C12H20N4O8/c13-5(3-9(19)20)10(21)15-6(1-2-8(14)18)11(22)16-7(4-17)12(23)24/h5-7,17H,1-4,13H2,(H2,14,18)(H,15,21)(H,16,22)(H,19,20)(H,23,24)/t5-,6-,7-/m0/s1	L-alpha-aspartyl-L-glutaminyl-L-serine	L-Asp-L-Gln-L-Ser	DQS	348.30920	N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(O)=O		chebi:47923		formula	C12H20N4O8
chebi:101420				N-[(1S,3S,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		388.458	CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4	InChI=1S/C21H28N2O5/c1-23(2)20(26)10-14-9-16-15-8-13(22-19(25)7-12-3-4-12)5-6-17(15)28-21(16)18(11-24)27-14/h5-6,8,12,14,16,18,21,24H,3-4,7,9-11H2,1-2H3,(H,22,25)/t14-,16-,18-,21+/m0/s1	PPHZKQYZEIZDOF-YZZRYBLGSA-N	C21H28N2O5				lincs	LSM-12783;	;formula	C21H28N2O5
chebi:114743				3,4-dimethoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide		CC1=NC2=C(S1)C=C(C=C2)NC(=O)C3=CC(=C(C=C3)OC)OC	AULWRMWVYRKDQT-UHFFFAOYSA-N	C17H16N2O3S	328.387	InChI=1S/C17H16N2O3S/c1-10-18-13-6-5-12(9-16(13)23-10)19-17(20)11-4-7-14(21-2)15(8-11)22-3/h4-9H,1-3H3,(H,19,20)		chebi:51681		lincs	LSM-26205;	;formula	C17H16N2O3S
chebi:31773				Levomepromazine hydrochloride		C19H24N2OS.HCl	Levomepromazine hydrochloride				cas	1236-99-3;	;kegg	D01520;	;formula	C19H24N2OS.HCl
chebi:103229				1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@@H]([C@@H](CN(C2=O)C)OC)C)C	InChI=1S/C21H34N4O4/c1-6-9-22-21(27)24-16-7-8-18-17(10-16)20(26)25(4)12-19(28-5)14(2)11-23-15(3)13-29-18/h7-8,10,14-15,19,23H,6,9,11-13H2,1-5H3,(H2,22,24,27)/t14-,15-,19+/m0/s1	C21H34N4O4	FSHWRMSUZBSSQF-YZVOILCLSA-N	406.520		chebi:24995		lincs	LSM-14573;	;formula	C21H34N4O4
chebi:131019				[(1R,2aR,8bR)-4-[(2-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone		CAEYGZMFCDCAEW-FDFHNCONSA-N	408.466	InChI=1S/C24H25FN2O3/c25-18-11-5-3-9-16(18)24(30)26-13-20-22(17-10-4-6-12-19(17)26)21(14-28)27(20)23(29)15-7-1-2-8-15/h3-6,9-12,15,20-22,28H,1-2,7-8,13-14H2/t20-,21-,22+/m0/s1	C24H25FN2O3	C1CCC(C1)C(=O)N2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@@H]2CO)C(=O)C5=CC=CC=C5F				lincs	LSM-42567;	;formula	C24H25FN2O3
chebi:42112				1-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)thymine		GYOZYWVXFNDGLU-CSMHCCOUSA-N	1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione	322.20854	Cc1cn([C@@H]2C[C@@H](O)[C@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O	2'-DEOXY-L-RIBO-FURANOSYL THYMINE-5'-MONOPHOSPHATE	L-5'-thymidylic acid	C10H15N2O8P	InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m1/s1		chebi:36995		beilstein	764603;	;pdbechem	DRT;	;formula	C10H15N2O8P
chebi:112007				1-cyclohexyl-3-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H40N4O4	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C	ZWOJFBYNCHARNU-PMAPCBKXSA-N	460.610	InChI=1S/C25H40N4O4/c1-17-14-28(3)18(2)16-33-22-12-11-20(27-25(31)26-19-9-7-6-8-10-19)13-21(22)24(30)29(4)15-23(17)32-5/h11-13,17-19,23H,6-10,14-16H2,1-5H3,(H2,26,27,31)/t17-,18-,23-/m1/s1		chebi:24995		lincs	LSM-23420;	;formula	C25H40N4O4
chebi:132745				lysophosphatidic acid 18:0		LPA 18:0	C21H43O7P	PA 18:0_0:0	Lysophosphatidic acid(18:0)	170.058	[C@](CO*)(O*)([H])COP(O)(=O)O	LPA(18:0)		chebi:132742		formula	C21H43O7P
chebi:51800				ATTO 465-7		GXUJJJQIZZVGTJ-UHFFFAOYSA-N	[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2c1	3,6-diamino-10-{4-oxo-4-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]butyl}acridinium perchlorate	ATTO 465 biotin derivative	706.25344	InChI=1S/C32H43N7O3S.ClHO4/c33-23-12-10-21-17-22-11-13-24(34)19-27(22)39(26(21)18-23)16-6-9-30(41)36-15-5-1-4-14-35-29(40)8-3-2-7-28-31-25(20-43-28)37-32(42)38-31;2-1(3,4)5/h10-13,17-19,25,28,31H,1-9,14-16,20H2,(H7,33,34,35,36,37,38,40,41,42);(H,2,3,4,5)	C32H44ClN7O7S				formula	C32H44ClN7O7S
chebi:64316				threo-5-hydroxy-D-lysine		2,6-diamino-2,3,4,6-tetradeoxy-L-threo-hexonic acid	NC[C@H](O)CC[C@@H](N)C(O)=O	(2R,5R)-2,6-diamino-5-hydroxyhexanoic acid	YSMODUONRAFBET-RFZPGFLSSA-N	InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5-/m1/s1	162.18700	C6H14N2O3	(R,R)-delta-hydroxy-alpha,epsilon-diaminocaproic acid	allo-5-hydroxy-D-lysine	D-aHyl	allo-hydroxy-D-lysine	(5R)-5-hydroxy-D-lysine		chebi:60175		reaxys	1723694;	;formula	C6H14N2O3
chebi:45900		chebi:36788	chebi:45897		5,6,7,8-tetrahydro-1-naphthol		C10H12O	5,6,7,8-tetrahydro-1-naphthalenol	InChI=1S/C10H12O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7,11H,1-2,4,6H2	5-hydroxytetralin	Oc1cccc2CCCCc12	148.20168	SCWNNOCLLOHZIG-UHFFFAOYSA-N	5,6,7,8-tetrahydronaphthalen-1-ol	5,6,7,8-tetrahydro-alpha-naphthol				cas	529-35-1;	;pdbechem	TN1;	;formula	C10H12O	148.20168
chebi:100395				LSM-11770		560.728	INXMEFHWZGRULI-CTWZREHQSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4CCCCC4)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C33H44N4O4/c1-22-18-37(23(2)20-38)32(39)31-30(27-16-10-11-17-28(27)36(31)4)26-15-9-8-12-24(26)21-41-29(22)19-35(3)33(40)34-25-13-6-5-7-14-25/h8-12,15-17,22-23,25,29,38H,5-7,13-14,18-21H2,1-4H3,(H,34,40)/t22-,23+,29-/m0/s1	C33H44N4O4		chebi:46867		lincs	LSM-11770;	;formula	C33H44N4O4
chebi:119476				(2R,3R)-8-(3-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(2-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C27H31FN4O3	InChI=1S/C27H31FN4O3/c1-18-14-32(19(2)17-33)27(34)24-12-21(20-7-6-8-22(28)11-20)13-30-26(24)35-25(18)16-31(3)15-23-9-4-5-10-29-23/h4-13,18-19,25,33H,14-17H2,1-3H3/t18-,19+,25+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO	BCONNRULZQNARA-WYEJZRMESA-N	478.559				lincs	LSM-30924;	;formula	C27H31FN4O3
chebi:64567				lysophosphatidylcholine 22:6		LPC(22:6)	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	PC 22:6_0.0	LPC 22:6	docosahexaenoyl-sn-glycero-3-phosphocholine	lysophosphatidylcholine(22:6)	C30H50NO7P	567.332520	LysoPC(22:6)		chebi:60479		pmid	19347970;	;formula	C30H50NO7P
chebi:103894				[2-[1-(dimethylamino)ethyl]phenyl]-phenylmethanol		255.355	LISUDWGNQOAYJR-UHFFFAOYSA-N	CC(C1=CC=CC=C1C(C2=CC=CC=C2)O)N(C)C	InChI=1S/C17H21NO/c1-13(18(2)3)15-11-7-8-12-16(15)17(19)14-9-5-4-6-10-14/h4-13,17,19H,1-3H3	C17H21NO				lincs	LSM-15247;	;formula	C17H21NO
chebi:106890				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		InChI=1S/C30H45N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h6-8,12-15,17,22-24,29,31,34H,9-11,16,18-21H2,1-5H3/t22-,23-,24-,29+/m0/s1	C30H45N3O6S	575.762	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	OJAAEAMCTGSNOQ-HGPRPZRGSA-N		chebi:24995		lincs	LSM-18244;	;formula	C30H45N3O6S
chebi:70874				N-heptadecadienoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		C39H75N2O6P	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O		chebi:70775		formula	C39H75N2O6P
chebi:129503				3-[4-[(8S,9S,10S)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		InChI=1S/C30H41N3O3/c1-31(2)30(35)26-7-5-6-25(18-26)23-8-10-24(11-9-23)29-27-20-32(19-22-12-16-36-17-13-22)14-3-4-15-33(27)28(29)21-34/h5-11,18,22,27-29,34H,3-4,12-17,19-21H2,1-2H3/t27-,28-,29+/m1/s1	C30H41N3O3	HTOXPRASVGCNJV-NLDZOOGBSA-N	491.666	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)CC5CCOCC5				lincs	LSM-41054;	;formula	C30H41N3O3
chebi:73837				D-Ala-Gly-Gly		C7H13N3O4	VGPWRRFOPXVGOH-SCSAIBSYSA-N	aGG	203.19580	D-alanylglycylglycine	C[C@@H](N)C(=O)NCC(=O)NCC(O)=O	InChI=1S/C7H13N3O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13)/t4-/m1/s1		chebi:47923		cas	77286-90-9;	;reaxys	1727917;	;formula	C7H13N3O4
chebi:112372				5',7'-dimethylspiro[cyclohexane-1,3'-pyrimido[5,4-c][1,2,5]oxadiazine]-6',8'-dione		InChI=1S/C12H16N4O3/c1-15-9-8(10(17)16(2)11(15)18)14-19-12(13-9)6-4-3-5-7-12/h3-7H2,1-2H3	C12H16N4O3	GXETZCPEKGYDMN-UHFFFAOYSA-N	264.281	CN1C2=NC3(CCCCC3)ON=C2C(=O)N(C1=O)C				lincs	LSM-23784;	;formula	C12H16N4O3
chebi:66797				pyripyropene L		(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-3-(acetyloxy)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-4-[(propanoyloxy)methyl]-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-6-yl propanoate	BQISMINXKJLJAU-TUMCFGMQSA-N	CCC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(=O)CC)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)[C@H]21)-c1cccnc1)OC(C)=O	C33H41NO10	611.67930	InChI=1S/C33H41NO10/c1-7-25(36)40-17-32(5)22-15-24(43-26(37)8-2)33(6)29(31(22,4)12-11-23(32)41-18(3)35)28(38)27-21(44-33)14-20(42-30(27)39)19-10-9-13-34-16-19/h9-10,13-14,16,22-24,28-29,38H,7-8,11-12,15,17H2,1-6H3/t22-,23+,24+,28+,29-,31+,32+,33-/m1/s1		chebi:47622		reaxys	7326611;	;formula	C33H41NO10;	;pmid	7622436
chebi:94755				(3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxy-6-heptenoic acid		CC(C)C1=C(C(=C(C(=N1)C(C)C)C=C[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)COC	SEERZIQQUAZTOL-WOJBJXKFSA-N	459.551	C26H34FNO5	InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/t19-,20-/m1/s1				lincs	LSM-5869;	;formula	C26H34FNO5
chebi:94681				acetic acid [(2S,3S,5R,8S,9R,10R,13R,14R,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methyl-1-piperidin-1-iumyl)-2-(1-piperidinyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester		C34H57N2O4	BGSZAXLLHYERSY-NGQATJDKSA-N	557.829	InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29+,30+,31+,32+,33-,34-/m1/s1	CC(=O)O[C@H]1C[C@H]2CC[C@H]3[C@H]([C@@]2(C[C@@H]1N4CCCCC4)C)CC[C@@]5([C@@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C				lincs	LSM-5709;	;formula	C34H57N2O4
chebi:52224				flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside]s		C26H23O12R5	flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside]	OC[C@H]1O[C@@H](Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O	527.45360		chebi:16658		formula	C26H23O12R5
chebi:8904				Royleanone		KZAPVZIQILABNM-RBZFPXEDSA-N	C20H28O3	316.435	CC(C)C1=C(O)C(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1=O	Royleanone	InChI=1S/C20H28O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h11,13,22H,6-10H2,1-5H3/t13-,20-/m0/s1				cas	6812-87-9;	;kegg	C09182;	;knapsack	C00003480;	;formula	C20H28O3
chebi:121907				N-[(2S,3R,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		370.443	InChI=1S/C21H26N2O4/c24-13-19-18(22-21(26)15-5-6-15)8-7-17(27-19)11-20(25)23-10-9-14-3-1-2-4-16(14)12-23/h1-4,7-8,15,17-19,24H,5-6,9-13H2,(H,22,26)/t17-,18+,19+/m0/s1	QCIRQJIZWMFOON-IPMKNSEASA-N	C21H26N2O4	C1CC1C(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3				lincs	LSM-33350;	;formula	C21H26N2O4
chebi:51945				DY-630		C36H46N2O6S	[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O	InChI=1S/C36H46N2O6S/c1-8-37(9-2)26-17-19-28-25(22-33(35(3,4)5)44-31(28)23-26)14-13-15-32-36(6,7)29-24-27(45(41,42)43)18-20-30(29)38(32)21-12-10-11-16-34(39)40/h13-15,17-20,22-24H,8-12,16,21H2,1-7H3,(H-,39,40,41,42,43)	ZMSXTBKPLVKZPZ-UHFFFAOYSA-N	2-{3-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]prop-1-en-1-yl}-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate	2-{3-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]prop-2-en-1-ylidene}-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate	634.82632				formula	C36H46N2O6S
chebi:82864				flutrimazole		C22H16F2N2	flutrimazolum	flutrimazole	QHMWCHQXCUNUAK-UHFFFAOYSA-N	346.37260	InChI=1S/C22H16F2N2/c23-19-12-10-18(11-13-19)22(26-15-14-25-16-26,17-6-2-1-3-7-17)20-8-4-5-9-21(20)24/h1-16H	Fc1ccc(cc1)C(c1ccccc1)(c1ccccc1F)n1ccnc1	1-(2,4'-difluorotrityl)imidazole	1-(o-Fluoro-alpha-(p-fluorophenyl)-alpha-phenylbenzyl)imidazole	1-[(2-fluorophenyl)(4-fluorophenyl)phenylmethyl]-1H-imidazole	flutrimazol				wikipedia	Flutrimazole;	;kegg	D07193;	;formula	C22H16F2N2;	;cas	119006-77-8;	;patent	WO9920271;	;pmid	10680442	1418046	1418043	1418042	17472615	7659137	7655109	11105539	8821774	17655401	9368709	12825997	12870201	8569816	19558428;	;reaxys	5383184
chebi:25899				pentitol		pentitol	pentitols		chebi:17522		
chebi:57453				(6S)-5,6,7,8-tetrahydrofolate(2-)		(6S)-5,6,7,8-tetrahydrofolate	MSTNYGQPCMXVAQ-RYUDHWBXSA-L	443.41330	(6S)-5,6,7,8-tetrahydrofolate dianion	C19H21N7O6	Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)Nc2c(=O)[nH]1	N-[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamate	InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t11-,12-/m0/s1		chebi:28965		beilstein	10223255;	;formula	C19H21N7O6
chebi:109725				4-benzoyl-N-(4-methoxyphenyl)-1-piperazinecarbothioamide		InChI=1S/C19H21N3O2S/c1-24-17-9-7-16(8-10-17)20-19(25)22-13-11-21(12-14-22)18(23)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,20,25)	C19H21N3O2S	355.456	FLGJWXLAVXGUGC-UHFFFAOYSA-N	COC1=CC=C(C=C1)NC(=S)N2CCN(CC2)C(=O)C3=CC=CC=C3				lincs	LSM-21153;	;formula	C19H21N3O2S
chebi:18124		chebi:26070	chebi:11653	chebi:45088	chebi:8155	chebi:14823		phosphonoacetaldehyde		2-Oxoethylphosphonate	Phosphonoacetaldehyde	InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)	2-Phosphonoacetaldehyde	[H]C(=O)CP(O)(O)=O	C2H5O4P	124.03250	(2-oxoethyl)phosphonic acid	YEMKIGUKNDOZEG-UHFFFAOYSA-N				drugbank	DB03174;	;kegg	C03167;	;knapsack	C00000799;	;formula	C2H5O4P
chebi:64120				M-factor		YTPKVPYMC(Far)OMe	C67H102N10O13S2	YDFHVOKEEMMIBE-RDJQXTLESA-N	methyl L-tyrosyl-L-threonyl-L-prolyl-L-lysyl-L-valyl-L-prolyl-L-tyrosyl-L-methionyl-S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-L-cysteinate	COC(=O)[C@H](CSC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(C)C	Tyr-Thr-Pro-Lys-Val-Pro-Tyr-Met-Cys(S-farnesyl)-OCH3	InChI=1S/C67H102N10O13S2/c1-41(2)16-12-17-43(5)18-13-19-44(6)31-37-92-40-54(67(89)90-8)73-60(82)52(32-36-91-9)70-62(84)53(39-47-25-29-49(80)30-26-47)72-64(86)56-22-14-34-76(56)65(87)57(42(3)4)74-61(83)51(20-10-11-33-68)71-63(85)55-21-15-35-77(55)66(88)58(45(7)78)75-59(81)50(69)38-46-23-27-48(79)28-24-46/h16,18,23-31,42,45,50-58,78-80H,10-15,17,19-22,32-40,68-69H2,1-9H3,(H,70,84)(H,71,85)(H,72,86)(H,73,82)(H,74,83)(H,75,81)/b43-18+,44-31+/t45-,50+,51+,52+,53+,54+,55+,56+,57+,58+/m1/s1	Tyr-Thr-Pro-Lys-Val-Pro-Tyr-Met-Cys(Far)OCH3	Tyr-Thr-Pro-Lys-Val-Pro-Tyr-Met-Cys(S-farnesyl)-OMe	Tyr-Thr-Pro-Lys-Val-Pro-Tyr-Met-Cys(Far)OMe	1319.71600		chebi:25676	chebi:38579	chebi:25248		formula	C67H102N10O13S2
chebi:119021				N-[3-(dimethylamino)propyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		CC(C)NC(=O)N[C@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NCCCN(C)C	InChI=1S/C17H32N4O4/c1-12(2)19-17(24)20-14-7-6-13(25-15(14)11-22)10-16(23)18-8-5-9-21(3)4/h6-7,12-15,22H,5,8-11H2,1-4H3,(H,18,23)(H2,19,20,24)/t13-,14+,15-/m1/s1	C17H32N4O4	LJGUQBBKFZFLJA-QLFBSQMISA-N	356.461				lincs	LSM-30470;	;formula	C17H32N4O4
chebi:120118				1-[2-[(2S,5R,6S)-5-[[(3-chloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-(3,5-dimethyl-4-isoxazolyl)urea		465.931	CC1=C(C(=NO1)C)NC(=O)NCC[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)NC3=CC(=CC=C3)Cl	InChI=1S/C21H28ClN5O5/c1-12-19(13(2)32-27-12)26-20(29)23-9-8-16-6-7-17(18(11-28)31-16)25-21(30)24-15-5-3-4-14(22)10-15/h3-5,10,16-18,28H,6-9,11H2,1-2H3,(H2,23,26,29)(H2,24,25,30)/t16-,17+,18+/m0/s1	C21H28ClN5O5	LEANCKNBHBEQEG-RCCFBDPRSA-N				lincs	LSM-31561;	;formula	C21H28ClN5O5
chebi:106552				(5S,6S,9S)-14-(benzenesulfonamido)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		VGEAOMRMXWKHAS-ZYLNGJIFSA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	InChI=1S/C27H38N4O6S/c1-18(2)28-27(33)31-15-19(3)25(36-6)16-30(5)26(32)23-13-12-21(14-24(23)37-17-20(31)4)29-38(34,35)22-10-8-7-9-11-22/h7-14,18-20,25,29H,15-17H2,1-6H3,(H,28,33)/t19-,20-,25+/m0/s1	546.681	C27H38N4O6S		chebi:24995		lincs	LSM-17910;	;formula	C27H38N4O6S
chebi:59638				mycothiol sulfinamide		C17H31N3O13S	517.50500	CNDWLXPDCHCOGG-RGRIVZOLSA-N	InChI=1S/C17H31N3O13S/c1-4(22)19-5(3-34(18)31)16(30)20-7-9(24)8(23)6(2-21)32-17(7)33-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3,18H2,1H3,(H,19,22)(H,20,30)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+,34?/m0/s1	1-O-(2-{[N-acetyl-3-(aminosulfinyl)-L-alanyl]amino}-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol	CC(=O)N[C@@H](CS(N)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-{[N-acetyl-3-(aminosulfinyl)-L-alanyl]amino}-2-deoxy-alpha-D-glucopyranoside				pmid	12809551;	;formula	C17H31N3O13S
chebi:93246				6-(3-methylphenyl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine		SWQTVRHLJBLDEB-UHFFFAOYSA-N	331.436	InChI=1S/C20H17N3S/c1-14-4-2-5-15(10-14)16-7-8-19-18(11-16)20(23-13-22-19)21-12-17-6-3-9-24-17/h2-11,13H,12H2,1H3,(H,21,22,23)	CC1=CC=CC(=C1)C2=CC3=C(C=C2)N=CN=C3NCC4=CC=CS4	C20H17N3S				lincs	LSM-3587;	;formula	C20H17N3S
chebi:109954				N-[[(4R,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		C23H34N2O6S	InChI=1S/C23H34N2O6S/c1-16-12-25(17(2)14-26)32(28,29)22-10-9-19(18-7-5-6-8-18)11-20(22)31-21(16)13-24(3)23(27)15-30-4/h7,9-11,16-17,21,26H,5-6,8,12-15H2,1-4H3/t16-,17-,21-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO	466.593	GOVSZGQIERTMRS-CBGDNZLLSA-N		chebi:35618		lincs	LSM-21381;	;formula	C23H34N2O6S
chebi:69340				ergolide		(3aR,4S,4aR,7aS,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5-dioxododecahydroazuleno[6,5-b]furan-4-yl acetate	C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)[C@@]2(C)[C@H]1CCC2=O	306.35360	(3aR)-(3aalpha,4alpha,4abeta,7aalpha,8alpha,9abeta)-4-(acetyloxy)decahydro-4a,8-dimethyl-3-methylene-azuleno(6,5-b)furan-2,5-dione	C17H22O5	JCDZXDWMCKMXFF-MMLVVLEOSA-N	InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h8,11-12,14-15H,2,5-7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1		chebi:47622	chebi:3992	chebi:37581	chebi:37667		cas	54999-07-4;	;reaxys	7142244;	;formula	C17H22O5;	;pmid	11399667	17430640	21894898	9933993	16354403	8657753
chebi:36480				bisabolane		NOWQRWPUNHMSAF-UHFFFAOYSA-N	InChI=1S/C15H30/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h12-15H,5-11H2,1-4H3	1-(1,5-dimethylhexyl)-4-methylcyclohexane	bisabolane	C15H30	210.39870	CC(C)CCCC(C)C1CCC(C)CC1				beilstein	2037504;	;formula	C15H30;	;lipid_maps_instance	LMPR0103060000
chebi:69685				pipercallosine		KXYVTCVLCVPQKR-ONNLMXTPSA-N	C20H27NO3	(2E,4E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4-dienamide	C(/C=C/C=C/CCCCC1=CC=C2C(=C1)OCO2)(=O)NCC(C)C	329.434	InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6,8,10-13,16H,3,5,7,9,14-15H2,1-2H3,(H,21,22)/b6-4+,10-8+		chebi:51751		reaxys	5596775;	;formula	C20H27NO3;	;pmid	21973101	21158422
chebi:111442				N-cycloheptyl-4-(2-oxolanylmethoxy)benzamide		C1CCCC(CC1)NC(=O)C2=CC=C(C=C2)OCC3CCCO3	InChI=1S/C19H27NO3/c21-19(20-16-6-3-1-2-4-7-16)15-9-11-17(12-10-15)23-14-18-8-5-13-22-18/h9-12,16,18H,1-8,13-14H2,(H,20,21)	AOHGWLYZVBCVCN-UHFFFAOYSA-N	317.423	C19H27NO3		chebi:22702		lincs	LSM-22898;	;formula	C19H27NO3
chebi:68876				quercetin 3-O-[alpha-L-rhamnopyranosyl(1->2)-beta-D-galactopyranosyl]-7-O-alpha-L-rhamnopyranoside		C33H40O20	InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(47-9)49-12-6-15(37)18-16(7-12)50-28(11-3-4-13(35)14(36)5-11)29(22(18)41)52-33-30(25(44)21(40)17(8-34)51-33)53-32-27(46)24(43)20(39)10(2)48-32/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21-,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1	C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	WLPJMCCYDZFCBL-PJRUTDBJSA-N	756.65870	7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranoside		chebi:28034	chebi:27848		pmid	22014228;	;formula	C33H40O20;	;reaxys	20310875
chebi:24961				ketoaldonate		ketoaldonates	ketoaldonate		chebi:33721		formula	
chebi:114859				2-(3,5-dimethyl-1-pyrazolyl)-4-(4-hydroxyanilino)-5-pyrimidinecarboxylic acid ethyl ester		CCOC(=O)C1=CN=C(N=C1NC2=CC=C(C=C2)O)N3C(=CC(=N3)C)C	JLQSDPUKMIJEII-UHFFFAOYSA-N	InChI=1S/C18H19N5O3/c1-4-26-17(25)15-10-19-18(23-12(3)9-11(2)22-23)21-16(15)20-13-5-7-14(24)8-6-13/h5-10,24H,4H2,1-3H3,(H,19,20,21)	C18H19N5O3	353.376		chebi:78574		lincs	LSM-26321;	;formula	C18H19N5O3
chebi:69584				Palbinone		KIAKLFLISZCITK-PPAUHQMUSA-N	18-Norandrosta-11,13(17)-diene-15,16-dione, 3,17-dihydroxy-4,4,8,14-tetramethyl-, (3beta,5alpha)-	C22H30O4	InChI=1S/C22H30O4/c1-19(2)13-8-11-21(4)14(20(13,3)10-9-15(19)23)7-6-12-16(24)17(25)18(26)22(12,21)5/h6-7,13-15,23-24H,8-11H2,1-5H3/t13-,14+,15-,20-,21+,22-/m0/s1	358.47120	[H][C@@]12CC[C@]3(C)[C@]([H])(C=CC4=C(O)C(=O)C(=O)[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C		chebi:47786		cas	139954-00-0;	;pmid	21954959;	;formula	C22H30O4
chebi:104441				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		454.563	POIAECOHAGPJOS-LLJLJFOGSA-N	InChI=1S/C25H34N4O4/c1-17-13-29(14-20-7-6-10-26-12-20)18(2)16-33-23-9-8-21(27-19(3)30)11-22(23)25(31)28(4)15-24(17)32-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,27,30)/t17-,18-,24+/m0/s1	C25H34N4O4	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3		chebi:24995		lincs	LSM-15805;	;formula	C25H34N4O4
chebi:114863				2-[benzenesulfonyl-(phenylmethyl)amino]-N-ethylacetamide		VYGXGDJJDIBRJI-UHFFFAOYSA-N	332.419	C17H20N2O3S	CCNC(=O)CN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=CC=C2	InChI=1S/C17H20N2O3S/c1-2-18-17(20)14-19(13-15-9-5-3-6-10-15)23(21,22)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,18,20)		chebi:35358		lincs	LSM-26325;	;formula	C17H20N2O3S
chebi:42053				nemorubicin		3'-DESAMINO-3'-(2-METHOXY-4-MORPHOLINYL)-DOXORUBICIN	C32H37NO13	Methoxymorpholino-doxorubicin	3'-deamino-3'-(2-methoxymorpholin-4-yl)doxorubicin	InChI=1S/C32H37NO13/c1-14-27(36)17(33-7-8-44-22(12-33)43-3)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)15-5-4-6-18(42-2)23(15)30(26)39/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,1-3H3/t14-,17-,19-,21-,22-,27+,32-/m0/s1	CTMCWCONSULRHO-UHQPFXKFSA-N	Methoxymorpholinyl doxorubicin	643.63512	(1S,3S)-3-Glycoloyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl 2,3,6-trideoxy-3-((S)-2-methoxymorpholino)-alpha-L-lyxo-hexopyranoside	(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(2S)-2-methoxymorpholin-4-yl]-alpha-L-lyxo-hexopyranoside	CO[C@@H]1CN(CCO1)[C@H]1C[C@@H](O[C@@H](C)[C@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(OC)c4C(=O)c3c(O)c12)C(=O)CO				cas	108852-90-0;	;pdbechem	DMM;	;formula	C32H37NO13
chebi:117511				2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C21H22FNO7S	KRPAMDJISYPLOJ-JLGOVJKGSA-N	451.467	InChI=1S/C21H22FNO7S/c1-28-20(25)10-14-9-17-16-8-13(4-7-18(16)30-21(17)19(11-24)29-14)23-31(26,27)15-5-2-12(22)3-6-15/h2-8,14,17,19,21,23-24H,9-11H2,1H3/t14-,17+,19-,21-/m1/s1	COC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F		chebi:35358		lincs	LSM-28960;	;formula	C21H22FNO7S
chebi:61838				beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp		WRLMIFDRQWRGRV-CPRWSADRSA-N	707.62960	beta-D-galactopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	C26H45NO21	InChI=1S/C26H45NO21/c1-6(31)27-11-15(35)21(47-26-19(39)17(37)13(33)8(3-29)45-26)10(5-42-25-18(38)16(36)12(32)7(2-28)44-25)46-24(11)48-22-14(34)9(4-30)43-23(41)20(22)40/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16+,17+,18-,19-,20-,21-,22+,23-,24+,25-,26+/m1/s1	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O				pmid	18678667;	;formula	C26H45NO21
chebi:104876				N-(2-furanylmethyl)-2-[[5-[(2-methyl-1H-indol-3-yl)methyl]-1,3,4-oxadiazol-2-yl]thio]acetamide		InChI=1S/C19H18N4O3S/c1-12-15(14-6-2-3-7-16(14)21-12)9-18-22-23-19(26-18)27-11-17(24)20-10-13-5-4-8-25-13/h2-8,21H,9-11H2,1H3,(H,20,24)	CC1=C(C2=CC=CC=C2N1)CC3=NN=C(O3)SCC(=O)NCC4=CC=CO4	382.438	DGFNGSMGHPFNGO-UHFFFAOYSA-N	C19H18N4O3S				lincs	LSM-16238;	;formula	C19H18N4O3S
chebi:97235				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclopentylacetamide		InChI=1S/C20H28N2O6S/c1-29(25,26)22-13-6-7-17-15(8-13)16-9-14(27-18(11-23)20(16)28-17)10-19(24)21-12-4-2-3-5-12/h6-8,12,14,16,18,20,22-23H,2-5,9-11H2,1H3,(H,21,24)/t14-,16-,18+,20+/m1/s1	BEWGTMHICYCEOA-BIJSTVTOSA-N	424.513	C20H28N2O6S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NC4CCCC4		chebi:35358		lincs	LSM-8614;	;formula	C20H28N2O6S
chebi:120983				N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine		CCOC1=C(C=C(C=C1Br)CNC2=CC3=C(C=C2)OCCO3)OC	InChI=1S/C18H20BrNO4/c1-3-22-18-14(19)8-12(9-17(18)21-2)11-20-13-4-5-15-16(10-13)24-7-6-23-15/h4-5,8-10,20H,3,6-7,11H2,1-2H3	C18H20BrNO4	BQFZEMZEPDSJKL-UHFFFAOYSA-N	394.260				lincs	LSM-32426;	;formula	C18H20BrNO4
chebi:50037				N-benzoylanthranilic acid		WXVLIIDDWFGYCV-UHFFFAOYSA-N	InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)	2-(Benzoylamino)benzoic acid	2-benzamidobenzoic acid	2'-carboxybenzanilide	OC(=O)c1ccccc1NC(=O)c1ccccc1	o-benzamidobenzoic acid	dianthramid B	C14H11NO3	241.24208		chebi:48470		cas	579-93-1;	;kegg	C03141;	;knapsack	C00007559;	;reaxys	1115814;	;formula	C14H11NO3
chebi:51815				ATTO 520-7		OCYRRKMPTKPPHX-QITHAKLPSA-N	777.37106	ATTO 520 biotin derivative	C37H53ClN6O8S	InChI=1S/C37H52N6O4S.ClHO4/c1-5-38-28-20-31-26(18-23(28)3)25(27-19-24(4)29(39-6-2)21-32(27)47-31)14-15-35(45)41-17-11-7-10-16-40-34(44)13-9-8-12-33-36-30(22-48-33)42-37(46)43-36;2-1(3,4)5/h18-21,30,33,36,38H,5-17,22H2,1-4H3,(H,40,44)(H,41,45)(H2,42,43,46);(H,2,3,4,5)/b39-29-;	N-[6-(ethylamino)-2,7-dimethyl-9-{3-oxo-3-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]propyl}-3H-xanthen-3-ylidene]ethanaminium perchlorate	[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2cc1C				formula	C37H53ClN6O8S
chebi:120954				N-[[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-methyl-3-furancarboxamide		InChI=1S/C23H24N2O4/c1-15-6-5-7-16(2)22(15)29-14-19-12-18(8-9-21(19)27-4)13-24-25-23(26)20-10-11-28-17(20)3/h5-13H,14H2,1-4H3,(H,25,26)	CC1=C(C(=CC=C1)C)OCC2=C(C=CC(=C2)C=NNC(=O)C3=C(OC=C3)C)OC	C23H24N2O4	XKCSUIJPIDKDPV-UHFFFAOYSA-N	392.449		chebi:51683		lincs	LSM-32397;	;formula	C23H24N2O4
chebi:72605				tetranor-12R-HETE		CCCCC\\C=C/C[C@@H](O)\\C=C\\C=C/CCC(O)=O	InChI=1S/C16H26O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h6-10,13,15,17H,2-5,11-12,14H2,1H3,(H,18,19)/b8-7-,9-6-,13-10+/t15-/m1/s1	266.37580	C16H26O3	KBOVKDIBOBQLRS-QCNAHCIUSA-N	(4Z,6E,8R,10Z)-8-hydroxyhexadeca-4,6,10-trienoic acid		chebi:24654	chebi:24545		reaxys	4312446;	;formula	C16H26O3;	;lipid_maps_instance	LMFA01050143
chebi:65739				O-demethylbuchenavianine		5,7-dihydroxy-8-(1-methylpiperidin-2-yl)-2-phenyl-4H-chromen-4-one	C21H21NO4	InChI=1S/C21H21NO4/c1-22-10-6-5-9-14(22)19-15(23)11-16(24)20-17(25)12-18(26-21(19)20)13-7-3-2-4-8-13/h2-4,7-8,11-12,14,23-24H,5-6,9-10H2,1H3	351.39570	BBZGOLNDVQZCIH-UHFFFAOYSA-N	CN1CCCCC1c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1				reaxys	5630398;	;formula	C21H21NO4;	;pmid	1624941
chebi:103523				4-(dimethylamino)-N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C32H55N5O6	InChI=1S/C32H55N5O6/c1-22(2)33-32(41)34-26-14-15-28-27(18-26)31(40)37(24(4)21-38)19-23(3)29(42-17-10-9-12-25(5)43-28)20-36(8)30(39)13-11-16-35(6)7/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H2,33,34,41)/t23-,24+,25+,29+/m0/s1	AIBBTECRVWULHH-GYKHTSFTSA-N	605.810	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C		chebi:24995		lincs	LSM-14867;	;formula	C32H55N5O6
chebi:126581				(1R)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(phenylmethyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		C29H29FN4O3	500.565	InChI=1S/C29H29FN4O3/c1-37-22-10-11-23-24(13-22)32-27-25(15-35)33(14-19-6-3-2-4-7-19)16-29(26(23)27)17-34(18-29)28(36)31-21-9-5-8-20(30)12-21/h2-13,25,32,35H,14-18H2,1H3,(H,31,36)/t25-/m0/s1	UAWCDJXFBGAITD-VWLOTQADSA-N	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)C(=O)NC5=CC(=CC=C5)F)CC6=CC=CC=C6)CO				lincs	LSM-38145;	;formula	C29H29FN4O3
chebi:3337				Calystegin B2		Calystegine B2	Calystegin B2	C7H13NO4	O[C@H]1C2CCC(O)(N2)[C@H](O)[C@@H]1O	175.183	FXFBVZOJVHCEDO-NMACYSKISA-N	InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3?,4-,5+,6+,7?/m0/s1				cas	127414-85-1;	;kegg	C10851;	;knapsack	C00002283;	;formula	C7H13NO4
chebi:31467				descarbamoylnovobiocin		569.59960	CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C	decarbamoylnovobiocin	C30H35NO10	Descarbamoylnovobiocin	UZHGFJZFJRMSOS-NANZAVOOSA-N	N-{7-[(6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide	InChI=1S/C30H35NO10/c1-14(2)7-8-16-13-17(9-11-19(16)32)27(36)31-21-22(33)18-10-12-20(15(3)25(18)40-28(21)37)39-29-24(35)23(34)26(38-6)30(4,5)41-29/h7,9-13,23-24,26,29,32-35H,8H2,1-6H3,(H,31,36)/t23-,24+,26+,29+/m0/s1		chebi:22702		cas	10544-02-2;	;kegg	C12476;	;pmid	14694473	17580964	19857499;	;formula	C30H35NO10;	;reaxys	6552957
chebi:71865				phosphatidylethanolamine O-40:5 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	phosphatidylethanolamine(O-40:5)	PE(O-40:5)	C45H82NO7P	780.1088	PE O-40:5		chebi:68488		formula	C45H82NO7P
chebi:99837				LSM-11216		C33H40N2O5	544.682	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=C5C(=CC=C4)OCCCO5)[C@H](C)CO	MEBNTFIGGVDNJI-JLELKNTQSA-N	InChI=1S/C33H40N2O5/c1-23-18-35(24(2)21-36)33(37)29-14-7-6-13-28(29)27-12-5-4-10-26(27)22-40-31(23)20-34(3)19-25-11-8-15-30-32(25)39-17-9-16-38-30/h4-8,10-15,23-24,31,36H,9,16-22H2,1-3H3/t23-,24+,31-/m0/s1		chebi:35618		lincs	LSM-11216;	;formula	C33H40N2O5
chebi:30563				silicon dioxide		InChI=1S/O2Si/c1-3-2	silicic anhydride	silicon dioxide	(SiO2)n	Kieselsaeureanhydrid	silica	60.08430	VYPSYNLAJGMNEJ-UHFFFAOYSA-N	O2Si	Silica, amorphous	O=[Si]=O	Siliziumdioxid	silicon(IV) oxide	SiO2	[SiO2]				pmid	8991630;	;kegg	C19572;	;formula	O2Si;	;gmelin	200274;	;cas	7631-86-9;	;reaxys	3902804;	;molbase	887
chebi:28911		chebi:10006	chebi:23332		cob(III)alamin		cobalamin(1+)	Cob(III)alamin	[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co--]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O	NSLAUEAQDBERRV-DSRCUDDDSA-L	Cobalamin (III)	InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1	Cbl	cobalamin(III)	C62H88CoN13O14P	cob(III)alamin	alpha-(5,6-dimethylbenzimidazolyl)cobamide	1329.34780		chebi:30411		cas	13408-78-1;	;gmelin	2291945;	;kegg	C05776	D00191;	;come	MOL000035;	;formula	C62H88CoN13O14P
chebi:55546				4-hydroxy-6-methylaniline		QGNGOGOOPUYKMC-UHFFFAOYSA-N	sulfamoxole	4-Amino-m-cresol	4-amino-3-methylphenol	4-Hydroxy-2-methylaniline	p-Amino-m-cresol	2-Amino-5-hydroxytoluene	2-Methyl-4-hydroxyaniline	3-Methyl-4-aminophenol	Cc1cc(O)ccc1N	p-Hydroxy-o-toluidine	C7H9NO	4-Amino-3-methylphenol	123.15250	4-OH-6'-methylalanine	4-hydroxy-6'-methylalanine	InChI=1S/C7H9NO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,8H2,1H3	4-Hydroxy-o-toluidine				cas	2835-99-6;	;beilstein	2078803;	;pmid	9886437;	;formula	C7H9NO
chebi:71072				N-2-hydroxyhexadecanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		InChI=1S/C39H75NO9/c1-4-5-6-7-8-9-10-11-14-18-21-24-27-33(43)38(47)40-31(29-48-39-37(46)36(45)35(44)34(28-41)49-39)32(42)26-23-20-17-15-12-13-16-19-22-25-30(2)3/h23,26,30-37,39,41-46H,4-22,24-25,27-29H2,1-3H3,(H,40,47)/b26-23+/t31-,32+,33?,34+,35+,36-,37+,39+/m0/s1	1-O-beta-D-glucosyl-N-2-hydroxyhexadecanoyl-15-methylhexadecasphing-4-enine	702.01410	CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	C39H75NO9	ZYZJNMBJSSYHBT-KJAKCWSYSA-N		chebi:70815		formula	C39H75NO9
chebi:97083				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		NPOMWXYRXNIYSA-HOIFWPIMSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCOCC3	C24H37N3O7S	511.633	InChI=1S/C24H37N3O7S/c1-16-13-27(23(28)18-8-10-33-11-9-18)17(2)15-34-21-7-6-19(25-35(5,30)31)12-20(21)24(29)26(3)14-22(16)32-4/h6-7,12,16-18,22,25H,8-11,13-15H2,1-5H3/t16-,17-,22-/m0/s1		chebi:24995		lincs	LSM-8462;	;formula	C24H37N3O7S
chebi:28408		chebi:1820	chebi:20356		4-Dedimethylamino-4-oxo-anhydrotetracycline		397.336	Cc1c2C[C@H]3C(=O)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)cccc12	4-Ketoanhydrotetracycline	OJQSYBOSDDVFNO-LXGOIASLSA-N	4-Keto-ATC	4-Dedimethylamino-4-oxo-anhydrotetracycline	4-dedimethylamino-4-oxo-anhydrotetracycline	InChI=1S/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/t9-,20-/m0/s1	C20H15NO8				kegg	C06627;	;formula	C20H15NO8
chebi:34031				1,1-dichloroethene		InChI=1S/C2H2Cl2/c1-2(3)4/h1H2	ClC(Cl)=C	vinylidene dichloride	1,1-dichloroethene	LGXVIGDEPROXKC-UHFFFAOYSA-N	Vinylidene chloride	96.94268	1,1-Dichloroethylene	C2H2Cl2	1,1-DCE				wikipedia	1\,1-Dichloroethene;	;beilstein	1733365;	;kegg	C14039;	;gmelin	100784;	;formula	C2H2Cl2;	;cas	75-35-4;	;pmid	16807210	3510861	470972	12778208;	;reaxys	1733365
chebi:5387				Globomycin		InChI=1S/C32H57N5O9/c1-9-11-12-13-14-24-20(6)32(45)37(8)23(15-18(3)4)29(42)35-26(19(5)10-2)31(44)34-22(17-38)28(41)36-27(21(7)39)30(43)33-16-25(40)46-24/h18-24,26-27,38-39H,9-17H2,1-8H3,(H,33,43)(H,34,44)(H,35,42)(H,36,41)	CCCCCCC1OC(=O)CNC(=O)C(NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)C1C)C(C)CC)C(C)O	655.824	VFGBXFZXJAWPOE-UHFFFAOYSA-N	Globomycin	C32H57N5O9		chebi:35213		cas	67076-74-8;	;kegg	C01700;	;knapsack	C00018183;	;formula	C32H57N5O9
chebi:9520				Thenylchlor		COc1ccsc1CN(C(=O)CCl)c1c(C)cccc1C	KDWQYMVPYJGPHS-UHFFFAOYSA-N	InChI=1S/C16H18ClNO2S/c1-11-5-4-6-12(2)16(11)18(15(19)9-17)10-14-13(20-3)7-8-21-14/h4-8H,9-10H2,1-3H3	323.839	NSK-850	C16H18ClNO2S	Thenylchlor		chebi:13248		cas	96491-05-3;	;kegg	C10959;	;formula	C16H18ClNO2S
chebi:90612				L-alanyl-L-phenylalanyl-L-proline 2-naphthylamide		458.553	L-Ala-L-Phe-L-Pro 2-naphthylamide	InChI=1S/C27H30N4O3/c1-18(28)25(32)30-23(16-19-8-3-2-4-9-19)27(34)31-15-7-12-24(31)26(33)29-22-14-13-20-10-5-6-11-21(20)17-22/h2-6,8-11,13-14,17-18,23-24H,7,12,15-16,28H2,1H3,(H,29,33)(H,30,32)/t18-,23-,24-/m0/s1	C27H30N4O3	C(=O)([C@H](C)N)N[C@H](C(N1[C@@H](CCC1)C(=O)NC=2C=CC3=C(C2)C=CC=C3)=O)CC=4C=CC=CC4	alanylphenylalanylproline 2-naphthylamide	L-alanyl-L-phenylalanyl-N-naphthalen-2-yl-L-prolinamide	XNTZVXIZBNJULD-NWVWQQAFSA-N	Ala-Phe-Pro 2-naphthylamide		chebi:88330	chebi:47923		formula	C27H30N4O3
chebi:88210				Sirius scarlet GG (acid form)		Sirius supra scarlet GG (acid form)	Direct red 76 free acid	Direct red 76 (acid form)	IEZSGDNUYFXTGX-ISLYRVAYSA-N	Sirius supra scarlet GG free acid	Sirius scarlet GG free acid	5-((4-Amino-5-methoxy-o-tolyl)azo)-2-methoxybenzenesulphonic acid	5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonic acid	351.379	C15H17N3O5S	InChI=1S/C15H17N3O5S/c1-9-6-11(16)14(23-3)8-12(9)18-17-10-4-5-13(22-2)15(7-10)24(19,20)21/h4-8H,16H2,1-3H3,(H,19,20,21)/b18-17+	C1(=CC(=C(C=C1OC)/N=N/C2=CC(=C(C=C2)OC)S(O)(=O)=O)C)N		chebi:35618	chebi:33555		cas	63216-83-1;	;formula	C15H17N3O5S
chebi:123697				N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C30H44N4O5	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3	540.695	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)30(37)26-17-25(32(4)5)10-11-27(26)39-23(3)9-7-8-16-38-28(21)19-33(6)29(36)24-12-14-31-15-13-24/h10-15,17,21-23,28,35H,7-9,16,18-20H2,1-6H3/t21-,22-,23-,28-/m0/s1	BRKIAEBRDYHMFE-AMZZYFJHSA-N		chebi:24995		lincs	LSM-35139;	;formula	C30H44N4O5
chebi:133302				Leukotriene B5(1-)		Leukotriene B5(1-)	InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/p-1/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1	BISQPGCQOHLHQK-HDNPQISLSA-M	333.443	C20H29O4	5,12-DiHEPE(1-)	5S,12R-dihydroxy-(6Z,8E,10E,14Z)-eicosapentaenoate	O[C@@H](CCCC([O-])=O)\\C=C/C=C/C=C/[C@H](O)C/C=C\\C/C=C\\CC		chebi:131874		formula	C20H29O4
chebi:71095				N-(2-hydroxyicosatetraenoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	1-O-beta-D-glucosyl-N-(2-hydroxyicosatetraenoyl)-15-methylhexadecasphing-4-enine	C43H75NO9	N-(2-hydroxyeicosatetraenoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine	1-O-beta-D-glucosyl-N-(2-hydroxyeicosatetraenoyl)-15-methylhexadecasphing-4-enine		chebi:70815		formula	C43H75NO9
chebi:109531				1,3-benzodioxol-5-yl(1-piperidinyl)methanone		233.264	InChI=1S/C13H15NO3/c15-13(14-6-2-1-3-7-14)10-4-5-11-12(8-10)17-9-16-11/h4-5,8H,1-3,6-7,9H2	C13H15NO3	BXBNADAPIHHXJQ-UHFFFAOYSA-N	C1CCN(CC1)C(=O)C2=CC3=C(C=C2)OCO3				lincs	LSM-20930;	;formula	C13H15NO3
chebi:118893				N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]cyclohexanecarboxamide		C22H34N2O5S	438.583	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)C3CCCCC3	DVSDZAFRLPIFCS-NRSPTQNISA-N	InChI=1S/C22H34N2O5S/c1-16-7-10-19(11-8-16)30(27,28)24-20-12-9-18(29-21(20)15-25)13-14-23-22(26)17-5-3-2-4-6-17/h7-8,10-11,17-18,20-21,24-25H,2-6,9,12-15H2,1H3,(H,23,26)/t18-,20-,21+/m1/s1				lincs	LSM-30342;	;formula	C22H34N2O5S
chebi:123120				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C26H31N3O6/c1-33-18-7-4-16(5-8-18)28-26(32)29-17-6-9-22-20(10-17)21-11-19(34-23(14-30)25(21)35-22)12-24(31)27-13-15-2-3-15/h4-10,15,19,21,23,25,30H,2-3,11-14H2,1H3,(H,27,31)(H2,28,29,32)/t19-,21-,23-,25+/m1/s1	481.542	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5CC5	SRZDSTZFHOVQBI-YTAKYCMFSA-N	C26H31N3O6				lincs	LSM-34562;	;formula	C26H31N3O6
chebi:7894				Palmarin		C20H22O7	InChI=1S/C20H22O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h4,6,8,10-15,23H,3,5,7H2,1-2H3/t10-,11-,12-,13+,14+,15+,18-,19-,20+/m1/s1	Palmarin	TXOMRNMZLZXJQP-ZQTGRHRJSA-N	C[C@@]12C[C@@H](OC(=O)[C@H]1CC[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@H]1O[C@@H]21)c1ccoc1	374.385				cas	17226-41-4;	;kegg	C09151;	;knapsack	C00003463;	;formula	C20H22O7
chebi:60409				Ins-1-P-Cer(d18:0/2-OH-26:0)		inositol-P-ceramide B' (C26)	XYCNASUKVOVNSX-JZZCRTNLSA-N	inositol-P-ceramide B' (18:0/26:0)	(2S,3R)-3-hydroxy-2-{[(2S)-hydroxyhexacosanoyl]amino}octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate	IPC-2' (C26)	IPC-B' (C26)	InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(53)50(59)51-41(42(52)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)40-62-64(60,61)63-49-47(57)45(55)44(54)46(56)48(49)58/h41-49,52-58H,3-40H2,1-2H3,(H,51,59)(H,60,61)/t41-,42+,43-,44-,45-,46+,47+,48+,49-/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	938.30230	(2S,3R)-3-hydroxy-2-{[(2S)-hydroxyhexacosanoyl]amino}octadecyl 1D-myo-inositol hydrogen phosphate	C50H100NO12P		chebi:60245		pmid	18296751	9368039;	;formula	C50H100NO12P
chebi:130251				2-(dimethylamino)-1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-(3-pyridinylmethyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		InChI=1S/C27H35N5O3/c1-30(2)16-24(34)31-11-8-27(9-12-31)18-32(15-19-5-4-10-28-14-19)23(17-33)26-25(27)21-7-6-20(35-3)13-22(21)29-26/h4-7,10,13-14,23,29,33H,8-9,11-12,15-18H2,1-3H3/t23-/m1/s1	C27H35N5O3	477.600	CN(C)CC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CN=CC=C5	LLJGYIGREYFTNE-HSZRJFAPSA-N				lincs	LSM-41800;	;formula	C27H35N5O3
chebi:91810				4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-methoxybenzamide		C15H20ClN3O2	COC1=CC(=C(C=C1C(=O)NC2CN3CCC2CC3)Cl)N	309.792	InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)	FEROPKNOYKURCJ-UHFFFAOYSA-N		chebi:22702		lincs	LSM-1715;	;formula	C15H20ClN3O2
chebi:104706				3-(1,3-benzodioxol-5-yl)-1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		C32H46N4O7	InChI=1S/C32H46N4O7/c1-21-17-36(22(2)19-37)31(38)26-16-25(34(4)5)11-13-27(26)43-23(3)9-7-8-14-40-30(21)18-35(6)32(39)33-24-10-12-28-29(15-24)42-20-41-28/h10-13,15-16,21-23,30,37H,7-9,14,17-20H2,1-6H3,(H,33,39)/t21-,22-,23-,30-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4	598.731	SIEZSLVXLUPDNY-YYFZOHQYSA-N		chebi:24995		lincs	LSM-16069;	;formula	C32H46N4O7
chebi:88089				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-[alpha-Neu5Ac-(2->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(2-)		C73H121N4O43R	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-alpha-L-fucosyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->6)-N-acetyl-beta-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphing-4-enine	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-[alpha-Neup5Ac-(2->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(2-)	1742.746	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-[alpha-N-acetylneuraminosyl-(2->6)-N-acetyl-beta-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine(2-)	O([C@H]1[C@H]([C@@H]([C@H](O)[C@@H](O1)C)O)O)[C@H]2[C@@H]([C@H]([C@H](O[C@@H]3[C@H]([C@H](O[C@@H]4[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]4O)O)CO)O[C@@H]([C@@H]3O)CO)O)O[C@@H]2CO[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)NC(C)=O)O[C@@H]6O[C@@H]([C@H](O)[C@@H]([C@H]6O)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)CO		chebi:79346		formula	C73H121N4O43R
chebi:105768				N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-phenyl-4-quinolinecarboxamide		C22H20N4OS	CC(C)(C)C1=NN=C(S1)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CC=C4	InChI=1S/C22H20N4OS/c1-22(2,3)20-25-26-21(28-20)24-19(27)16-13-18(14-9-5-4-6-10-14)23-17-12-8-7-11-15(16)17/h4-13H,1-3H3,(H,24,26,27)	388.487	KNVXXUYZHQCJPS-UHFFFAOYSA-N				lincs	LSM-17130;	;formula	C22H20N4OS
chebi:51687		chebi:33087	chebi:34639		chrysene		chrysene	Benz[a]phenanthrene	c1ccc2c(c1)ccc1c3ccccc3ccc21	C18H12	InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H	Chrysen	1,2-Benzophenanthrene	1,2,5,6-dibenzonaphthalene	WDECIBYCCFPHNR-UHFFFAOYSA-N	228.28788	Chrysene	benzo[a]phenanthrene				wikipedia	Chrysene;	;beilstein	1909297;	;kegg	C14222;	;gmelin	262600;	;formula	C18H12	228.28788;	;cas	218-01-9;	;pmid	24382467	24519633	24128549;	;metacyc	CPD-13772
chebi:110642				N-[(4R,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		XSWCXHAXMDYWQG-DOQJBMMISA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C	InChI=1S/C24H32N4O6/c1-14-11-28(17(4)29)15(2)13-33-21-8-7-18(25-23(30)20-9-16(3)34-26-20)10-19(21)24(31)27(5)12-22(14)32-6/h7-10,14-15,22H,11-13H2,1-6H3,(H,25,30)/t14-,15-,22-/m1/s1	472.535	C24H32N4O6		chebi:24995		lincs	LSM-22087;	;formula	C24H32N4O6
chebi:34024				1,1,1,2-tetrachloroethane		1,1,1,2-tetrachloroethane	InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2	167.84808	1,1,1,2-Tetrachloraethan	QVLAWKAXOMEXPM-UHFFFAOYSA-N	ClCC(Cl)(Cl)Cl	C2H2Cl4	1,1,1,2-tetrachlorethane	1,1,1,2-Tetrachloroethane				cas	630-20-6;	;beilstein	1733216;	;kegg	C14705;	;gmelin	404970;	;formula	C2H2Cl4
chebi:124371				1-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(4-methoxyphenyl)urea		C22H28FN3O6S	PKTGHWVQYHZFBO-YSIASYRMSA-N	481.540	COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3F	InChI=1S/C22H28FN3O6S/c1-31-16-8-6-15(7-9-16)25-22(28)26-19-11-10-17(32-20(19)14-27)12-13-24-33(29,30)21-5-3-2-4-18(21)23/h2-9,17,19-20,24,27H,10-14H2,1H3,(H2,25,26,28)/t17-,19-,20+/m0/s1				lincs	LSM-35813;	;formula	C22H28FN3O6S
chebi:104118				4-[4-(4-fluorophenoxy)butyl]morpholine		C1COCCN1CCCCOC2=CC=C(C=C2)F	InChI=1S/C14H20FNO2/c15-13-3-5-14(6-4-13)18-10-2-1-7-16-8-11-17-12-9-16/h3-6H,1-2,7-12H2	C14H20FNO2	BYSZARZHVKVRGF-UHFFFAOYSA-N	253.313		chebi:35618		lincs	LSM-15476;	;formula	C14H20FNO2
chebi:65927				fukanefuromarin G		GKKFSJKWTPVFGM-JRLFELCZSA-N	COc1ccc2c3O[C@](C)(CC\\C=C(/C)Cc4cc(C)co4)[C@H](C)c3c(=O)oc2c1	InChI=1S/C25H28O5/c1-15(11-19-12-16(2)14-28-19)7-6-10-25(4)17(3)22-23(30-25)20-9-8-18(27-5)13-21(20)29-24(22)26/h7-9,12-14,17H,6,10-11H2,1-5H3/b15-7+/t17-,25-/m1/s1	(2R*,3R)-7-methoxy-2,3-dimethyl-2-[(3E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-en-1-yl]-2,3-dihydro-4H-furo[3,2-c]chromen-4-one	2,3-dihydro-7-methoxy-2R*,3R*-dimethyl-2-[4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl]-furo[3,2-c]coumarin	C25H28O5	408.48680		chebi:35618		pmid	15467238;	;formula	C25H28O5;	;reaxys	9972526
chebi:101785				2-[(2R,5R,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	450.526	InChI=1S/C22H27FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-9,12,15,18,20-21,25-26H,10-11,13-14H2,1H3,(H,24,27)/t15-,18-,20-,21-/m1/s1	YLLZUOSUTCBCJJ-ZQYQINFJSA-N	C22H27FN2O5S				lincs	LSM-13147;	;formula	C22H27FN2O5S
chebi:129705				(4-fluorophenyl)-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		CREOWEDUZDMJSE-FCEKVYKBSA-N	474.568	COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F	C29H31FN2O3	InChI=1S/C29H31FN2O3/c1-35-25-6-4-5-23(17-25)20-7-9-21(10-8-20)28-26-18-31(15-2-3-16-32(26)27(28)19-33)29(34)22-11-13-24(30)14-12-22/h4-14,17,26-28,33H,2-3,15-16,18-19H2,1H3/t26-,27-,28+/m1/s1				lincs	LSM-41256;	;formula	C29H31FN2O3
chebi:41173				1-(3,4-dihydroxy-5-nitrophenyl)-3-\{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl\}propan-1-one		[H]Oc1c([H])c(c([H])c(c1O[H])[N+]([O-])=O)C(=O)C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(c2c([H])c([H])c([H])c(c2[H])C(F)(F)F)C([H])([H])C1([H])[H]	1-(3,4-dihydroxy-5-nitrophenyl)-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-1-one	KVIVJQWOYSWCCZ-UHFFFAOYSA-N	InChI=1S/C20H20F3N3O5/c21-20(22,23)14-2-1-3-15(12-14)25-8-6-24(7-9-25)5-4-17(27)13-10-16(26(30)31)19(29)18(28)11-13/h1-3,10-12,28-29H,4-9H2	1-(3,4,DIHYDROXY-5-NITROPHENYL)-3-{4-[3-(TRIFLUOROMETHYL) PHENYL] PIPERAZIN-1-YL}PROPAN-1-ONE	439.38523	C20H20F3N3O5				pdbechem	BIA;	;formula	C20H20F3N3O5
chebi:3216		chebi:143179	chebi:166254	chebi:453763	chebi:489640	chebi:656608		buprenorphine		RMRJXGBAOAMLHD-IHFGGWKQSA-N	17-cyclopropylmethyl-4,5alpha-epoxy-7alpha-((S)-1-hydroxy-1,2,2-trimethylpropyl)-6-methoxy-6,14-endo-ethanomorphinan-3-ol	(-)-buprenorphine	467.64010	InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1	21-cyclopropyl-7alpha-[(S)-1-hydroxy-1,2,2-trimethylpropyl]-6,14-endo-ethano-6,7,8,14-tetrahydrooripavine	2-(N-cyclopropylmethyl-4,5alpha-epoxy-3-hydroxy-6-methoxy-6,14-endo-ethanomorphinan-6alpha-yl)-3,3-dimethyl-2-butanol	C29H41NO4	buprenorphinum	Buprenorphine	[H][C@@]1(C[C@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5C[C@H]2N(CC[C@@]31c45)CC1CC1)[C@](C)(O)C(C)(C)C	(5alpha,6beta,14beta,18R)-17-(cyclopropylmethyl)-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol	buprenorphine	buprenorfina	2-[3-cyclopropylmethyl-11-hydroxy-15-methoxy-(14R)-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-trien-16-yl]-3,3-dimethyl-2-butanol				beilstein	6182863;	;kegg	D07132	C08007;	;formula	C29H41NO4	467.64010;	;drugbank	DB00921;	;cas	52485-79-7;	;patent	US3433791	GB1136214;	;pmid	10649968	16650985	17887741
chebi:62027				steroid sulfide		steroid sulphides	steroid sulfides	steroid sulphide		chebi:16385		formula	
chebi:89220				DG(18:1(9Z)/20:4(8Z,11Z,14Z,17Z)/0:0)		1-Oleoyl-2-eicsoatetraenoyl-sn-glycerol	DAG(18:1n9/20:4n3)	DG(38:5)	CDIDDLXSXXDECX-YGTYKICOSA-N	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-22,24,39,42H,3-4,6,8-10,12,14-16,20,23,25-38H2,1-2H3/b7-5-,13-11-,19-17-,21-18-,24-22-/t39-/m0/s1	DAG(38:5)	Diacylglycerol(18:1w9/20:4w3)	642.993	(2S)-1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	DG(18:1n9/20:4n3)	Diacylglycerol	Diglyceride	1-Oleoyl-2-eicsoate	Diacylglycerol(18:1/20:4)	1-Oleoyl-2-eicsoic acid	Diacylglycerol(38:5)	DG(18:1w9/20:4w3)	C41H70O5	DG(18:1/20:4)	Diacylglycerol(18:1n9/20:4n3)	O(C[C@](CO)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])C(CCCCCCC/C=C\\CCCCCCCC)=O	DAG(18:1w9/20:4w3)	DAG(18:1/20:4)		chebi:18035		hmdb	HMDB07229;	;pmid	20671299;	;formula	C41H70O5
chebi:93077				5-(2-bromophenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine		InChI=1S/C14H9BrN6S2/c1-21-14(18-19-20-21)23-13-11-9(6-22-12(11)16-7-17-13)8-4-2-3-5-10(8)15/h2-7H,1H3	C14H9BrN6S2	UZTGBDSCBZUXBJ-UHFFFAOYSA-N	405.298	CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=CC=C4Br		chebi:35683		lincs	LSM-3372;	;formula	C14H9BrN6S2
chebi:106102				(2R)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C27H34N2O7S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	530.635	RYIFWOIJOZENBD-XMERXJNXSA-N	InChI=1S/C27H34N2O7S/c1-19-14-29(20(2)17-30)37(31,32)27-10-8-21(6-5-11-33-4)12-25(27)36-26(19)16-28(3)15-22-7-9-23-24(13-22)35-18-34-23/h7-10,12-13,19-20,26,30H,11,14-18H2,1-4H3/t19-,20-,26-/m1/s1				lincs	LSM-17463;	;formula	C27H34N2O7S
chebi:98343				N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		InChI=1S/C27H35N3O5/c1-18-15-30(20(3)31)19(2)17-35-24-12-11-22(28-26(32)13-21-9-7-6-8-10-21)14-23(24)27(33)29(4)16-25(18)34-5/h6-12,14,18-19,25H,13,15-17H2,1-5H3,(H,28,32)/t18-,19+,25+/m1/s1	C27H35N3O5	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	BBRWISDMGXAAHU-WYEJZRMESA-N	481.585		chebi:24995		lincs	LSM-9722;	;formula	C27H35N3O5
chebi:106182				N-[[(4R,5R)-8-(3-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		592.702	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO	OLBRUKVYTCLQEJ-DVHCVUMVSA-N	InChI=1S/C28H33FN2O7S2/c1-19-16-31(20(2)18-32)40(35,36)28-13-8-22(21-6-5-7-23(29)14-21)15-26(28)38-27(19)17-30(3)39(33,34)25-11-9-24(37-4)10-12-25/h5-15,19-20,27,32H,16-18H2,1-4H3/t19-,20-,27+/m1/s1	C28H33FN2O7S2		chebi:35358		lincs	LSM-17543;	;formula	C28H33FN2O7S2
chebi:80517				2-Fluoro-cis,cis-muconate		OC(=O)\\C=C/C=C(/F)C(O)=O	InChI=1S/C6H5FO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/b3-1-,4-2+	160.09990	PTYIDKBTGREHJW-HSFFGMMNSA-N	C6H5FO4		chebi:35692		kegg	C16475;	;formula	C6H5FO4
chebi:110343				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		YAXGDUBZOVIXTE-WEMWZYORSA-N	464.509	InChI=1S/C22H25FN2O6S/c1-32(28,29)25-14-6-7-19-16(8-14)17-9-15(30-20(12-26)22(17)31-19)10-21(27)24-11-13-4-2-3-5-18(13)23/h2-8,15,17,20,22,25-26H,9-12H2,1H3,(H,24,27)/t15-,17+,20-,22-/m1/s1	C22H25FN2O6S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=C4F		chebi:35358		lincs	LSM-21792;	;formula	C22H25FN2O6S
chebi:78672				rubidium chloride		ClRb	[Cl-].[Rb+]	Rubidium monochloride	120.92100	FGDZQCVHDSGLHJ-UHFFFAOYSA-M	rubidium chloride	InChI=1S/ClH.Rb/h1H;/q;+1/p-1				wikipedia	Rubidium_chloride;	;cas	7791-11-9;	;pmid	349155	1748232	2010564	690649	3379141	1159626	5561654	6206870	108740	6705481	8412574	5436089	8926857	3311597;	;formula	ClRb;	;reaxys	9321247	3534980
chebi:122368				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3-oxanyl]-4-oxanecarboxamide		C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NC2=NC=CS2)CO)NC(=O)C3CCOCC3	InChI=1S/C17H25N3O5S/c21-10-14-13(19-16(23)11-3-6-24-7-4-11)2-1-12(25-14)9-15(22)20-17-18-5-8-26-17/h5,8,11-14,21H,1-4,6-7,9-10H2,(H,19,23)(H,18,20,22)/t12-,13-,14-/m0/s1	383.464	C17H25N3O5S	BGYIYMFDHNUKRK-IHRRRGAJSA-N				lincs	LSM-33811;	;formula	C17H25N3O5S
chebi:110541				N-[(4S,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		BLKNSIVDUMMEFS-OHUGHZGNSA-N	InChI=1S/C27H43N3O5/c1-19-14-30(15-21-9-7-6-8-10-21)20(2)17-35-24-12-11-22(28-26(31)18-33-4)13-23(24)27(32)29(3)16-25(19)34-5/h11-13,19-21,25H,6-10,14-18H2,1-5H3,(H,28,31)/t19-,20+,25-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3	C27H43N3O5	489.648		chebi:24995		lincs	LSM-21988;	;formula	C27H43N3O5
chebi:27890		chebi:21339	chebi:6251		L-iduronic acid 2-sulfate		2-O-sulfo-L-iduronic acid	InChI=1S/C6H10O10S/c7-1-2(8)3(9)4(10)5(6(11)12)16-17(13,14)15/h1-5,8-10H,(H,11,12)(H,13,14,15)/t2-,3+,4-,5+/m0/s1	274.20300	L-Iduronic acid, 2-(hydrogen sulfate)	L-Iduronate 2-sulfate	O[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](OS(O)(=O)=O)C(O)=O	OXFPUTVGMDTUNO-SKNVOMKLSA-N	Iduronate 2-sulfate	C6H10O10S		chebi:24589		pdbechem	IDS;	;kegg	C03126;	;formula	C6H10O10S
chebi:88536				DG(18:0/14:1(9Z)/0:0)		Diacylglycerol	DAG(32:1)	Diglyceride	DG(18:0/14:1w5)	MBRVICKZLSURSE-ZUMVFQCASA-N	DAG(18:0/14:1n5)	Diacylglycerol(18:0/14:1w5)	1-Stearoyl-2-myristoleoyl-sn-glycerol	C35H66O5	DG(18:0/14:1n5)	DAG(18:0/14:1w5)	InChI=1S/C35H66O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h10,12,33,36H,3-9,11,13-32H2,1-2H3/b12-10-/t33-/m0/s1	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])O	DAG(18:0/14:1)	(2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl octadecanoate	Diacylglycerol(18:0/14:1n5)	Diacylglycerol(32:1)	Diacylglycerol(18:0/14:1)	566.897	DG(18:0/14:1)	DG(32:1)		chebi:18035		hmdb	HMDB07154;	;pmid	20671299;	;formula	C35H66O5
chebi:131953				1,3-bis(p-hydroxyphenyl)pentane-1,4-diene		C=1C(=CC=C(C1)O)C(C=C)C=CC2=CC=C(C=C2)O	4-[1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenol	252.308	InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2	C17H16O2	VEAUNWQYYMXIRB-UHFFFAOYSA-N				pmid	16309307;	;formula	C17H16O2
chebi:72506				sphingomyelin 30:2		sphingomyelin(30:2)	SM 30:2	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	644.4892924	SM(30:2)	C35H69N2O6P		chebi:64583		formula	C35H69N2O6P
chebi:70818				isohomovanillic acid		Homoisovanillic acid	BWXLCOBSWMQCGP-UHFFFAOYSA-N	InChI=1S/C9H10O4/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)	C9H10O4	182.17330	COc1ccc(CC(O)=O)cc1O	(3-hydroxy-4-methoxyphenyl)acetic acid		chebi:35618	chebi:25384		cas	1131-94-8;	;hmdb	HMDB00333;	;reaxys	1244106;	;formula	C9H10O4;	;pmid	22770225	621233
chebi:89711				DG(20:4(5Z,8Z,11Z,14Z)/20:3(8Z,11Z,14Z)/0:0)		C43H70O5	DAG(40:7)	DAG(20:4n6/20:3n6)	DG(20:4/20:3)	Diacylglycerol(20:4w6/20:3w6)	Diacylglycerol	Diglyceride	1-Arachidonoyl-2-homo-gamma-linolenoyl-sn-glycerol	InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29,31,41,44H,3-10,15-16,21-22,27-28,30,32-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-/t41-/m0/s1	Diacylglycerol(20:4n6/20:3n6)	Diacylglycerol(40:7)	WZZUIUAEONPKOS-CVOQPVPSSA-N	DG(40:7)	Diacylglycerol(20:4/20:3)	(2S)-3-hydroxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	1-Arachidonoyl-2-homo-g-linolenoyl-sn-glycerol	667.015	DAG(20:4/20:3)	DAG(20:4w6/20:3w6)	DG(20:4n6/20:3n6)	DG(20:4w6/20:3w6)	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O		chebi:18035		hmdb	HMDB07517;	;pmid	20671299;	;formula	C43H70O5
chebi:53448				methyl cellulose		methylcellulose	Cellulose methyl	Metilcelulosa	Methylcellulose	(C9H16O5)n	E461	Cellulose methylate	methylated cellulose	cellulose methyl ether	Methylcellulosum		chebi:28793		cas	9004-67-5;	;beilstein	11200258	8189187;	;kegg	D04996;	;formula	(C9H16O5)n
chebi:91522				2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethylimidazole		244.290	C14H16N2O2	InChI=1S/C14H16N2O2/c1-2-16-8-7-15-14(16)9-11-10-17-12-5-3-4-6-13(12)18-11/h3-8,11H,2,9-10H2,1H3	CCN1C=CN=C1CC2COC3=CC=CC=C3O2	UXABARREKCJULM-UHFFFAOYSA-N				lincs	LSM-1308;	;formula	C14H16N2O2
chebi:57902				1-benzyl-1,2,3,4-tetrahydroisoquinolin-2-ium		InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2/p+1	C1Cc2ccccc2C(Cc2ccccc2)[NH2+]1	1-benzyl-1,2,3,4-tetrahydroisoquinolinium	224.32080	YRYCIFUZSUMAAY-UHFFFAOYSA-O	C16H18N				formula	C16H18N
chebi:126566				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		InChI=1S/C34H39N5O4/c1-23-19-39(24(2)22-40)33(41)18-27-17-28(36-34(42)37-30-10-6-8-26-7-4-5-9-29(26)30)11-12-31(27)43-32(23)21-38(3)20-25-13-15-35-16-14-25/h4-17,23-24,32,40H,18-22H2,1-3H3,(H2,36,37,42)/t23-,24-,32+/m0/s1	C34H39N5O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC=NC=C5)[C@@H](C)CO	QYOWCAGNJDGPGP-TXAHVWHTSA-N	581.706				lincs	LSM-38130;	;formula	C34H39N5O4
chebi:120005				4-(2-fluorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-tetrazolyl]methyl]-4-piperidinol		InChI=1S/C21H24FN5O2/c1-29-17-8-6-16(7-9-17)14-27-20(23-24-25-27)15-26-12-10-21(28,11-13-26)18-4-2-3-5-19(18)22/h2-9,28H,10-15H2,1H3	C21H24FN5O2	397.447	ABOHGGKWMDDIIV-UHFFFAOYSA-N	COC1=CC=C(C=C1)CN2C(=NN=N2)CN3CCC(CC3)(C4=CC=CC=C4F)O				lincs	LSM-31448;	;formula	C21H24FN5O2
chebi:105988				2-(cyclohexylamino)-N-[(diphenylmethylene)amino]propanamide		CC(C(=O)NN=C(C1=CC=CC=C1)C2=CC=CC=C2)NC3CCCCC3	349.470	C22H27N3O	InChI=1S/C22H27N3O/c1-17(23-20-15-9-4-10-16-20)22(26)25-24-21(18-11-5-2-6-12-18)19-13-7-3-8-14-19/h2-3,5-8,11-14,17,20,23H,4,9-10,15-16H2,1H3,(H,25,26)	RKMCCWUZWZLIOF-UHFFFAOYSA-N				lincs	LSM-17349;	;formula	C22H27N3O
chebi:94333				LSM-4981		C28H35FO7	CC(=O)OCC(=O)C12C(CC3C1(CC(C4(C3CCC5=CC(=O)C=CC54C)F)O)C)OC6(O2)CCCC6	ILKJAFIWWBXGDU-UHFFFAOYSA-N	InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3	502.573				lincs	LSM-4981;	;formula	C28H35FO7
chebi:115433				3-fluoro-N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-11-19(27-23(29)17-6-5-7-18(25)10-17)8-9-20(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16-,22-/m0/s1	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C	C24H30FN3O4	443.512	DKOCUBLREHHOPE-WCJKSRRJSA-N		chebi:24995		lincs	LSM-26890;	;formula	C24H30FN3O4
chebi:74366				phosphatidylinositol 30:0(1-)		PI(30:0)	C39H74O13P	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	781.9749	PI 30:0	phosphatidylinositol(30:0)		chebi:57880		formula	C39H74O13P
chebi:87041				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	1933.77080	6-deoxy-alpha-L-galactosyl-(1->2)-beta-D-galactosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->2)-alpha-D-mannosyl-(1->3)-[6-deoxy-alpha-L-galactosyl-(1->2)-beta-D-galactosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucose	InChI=1S/C74H124N4O54/c1-16-35(91)46(102)52(108)68(113-16)131-62-50(106)39(95)23(8-80)117-72(62)126-57-28(13-85)121-66(33(44(57)100)77-20(5)89)129-60-48(104)37(93)22(7-79)116-71(60)112-15-30-41(97)59(54(110)70(123-30)125-56-27(12-84)120-65(32(43(56)99)76-19(4)88)124-55-26(11-83)115-64(111)31(42(55)98)75-18(3)87)128-74-61(49(105)38(94)25(10-82)119-74)130-67-34(78-21(6)90)45(101)58(29(14-86)122-67)127-73-63(51(107)40(96)24(9-81)118-73)132-69-53(109)47(103)36(92)17(2)114-69/h16-17,22-74,79-86,91-111H,7-15H2,1-6H3,(H,75,87)(H,76,88)(H,77,89)(H,78,90)/t16-,17-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59-,60-,61-,62+,63+,64+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+/m0/s1	XITIUBWADGNDNX-DXDVLYSCSA-N	Fuca1-2Galb1-4GlcNAcb1-2Mana1-6(Fuca1-2Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	Fucalpha1-2Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	C74H124N4O54	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O				pmid	25568069;	;formula	C74H124N4O54
chebi:49791		chebi:38931	chebi:49790		PD173955		InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)	CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1	6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PHENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE	443.34950	6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfanyl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one	6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylthio)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one	C21H16Cl2N4OS	VAARYSWULJUGST-UHFFFAOYSA-N		chebi:23697	chebi:35683		beilstein	10596453;	;drugbank	DB02567;	;pdbechem	P17;	;formula	C21H16Cl2N4OS	443.34950
chebi:96880				1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea		WJAIMBKFVIKGAD-DRLORSAXSA-N	C28H43N7O4	541.687	InChI=1S/C28H43N7O4/c1-21-17-34(22(2)19-36)27(37)8-7-15-35-25(16-29-31-35)20-39-26(21)18-32(3)28(38)30-23-9-11-24(12-10-23)33-13-5-4-6-14-33/h9-12,16,21-22,26,36H,4-8,13-15,17-20H2,1-3H3,(H,30,38)/t21-,22-,26+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)[C@H](C)CO		chebi:24995		lincs	LSM-8259;	;formula	C28H43N7O4
chebi:7735				olanzapine		C17H20N4S	N1=C(C2=C(NC3=CC=CC=C13)SC(=C2)C)N4CCN(CC4)C	Zyprexa	olanzapinum	KVWDHTXUZHCGIO-UHFFFAOYSA-N	olanzapine	Olanzapine	InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3	2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine	312.434	olanzapina				wikipedia	Olanzapine;	;kegg	D00454	C07322;	;formula	C17H20N4S;	;patent	EP454436	US5229382;	;cas	132539-06-1;	;drugbank	DB00334;	;pmid	18504690	18022155	18792627;	;reaxys	7655141
chebi:31481				Difenidol hydrochloride		Difenidol hydrochloride	C21H27NO.HCl				cas	3254-89-5;	;kegg	D01318;	;formula	C21H27NO.HCl
chebi:51947				DY-632		C37H46N2Na2O12S3	[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O	InChI=1S/C37H48N2O12S3.2Na/c1-6-38(19-9-21-52(42,43)44)27-14-16-29-26(23-34(36(2,3)4)51-32(29)24-27)11-7-12-33-37(5,18-8-13-35(40)41)30-25-28(54(48,49)50)15-17-31(30)39(33)20-10-22-53(45,46)47;;/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2	disodium 2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	UAKBMOJQSQAOJF-UHFFFAOYSA-L	852.94200				formula	C37H46N2Na2O12S3
chebi:118314				N-[(3,4-dichlorophenyl)methyl]-2-[(2S,3S,6R)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		CC1=C(C(=NO1)C)NC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	InChI=1S/C21H24Cl2N4O5/c1-11-20(12(2)32-27-11)26-21(30)25-17-6-4-14(31-18(17)10-28)8-19(29)24-9-13-3-5-15(22)16(23)7-13/h3-7,14,17-18,28H,8-10H2,1-2H3,(H,24,29)(H2,25,26,30)/t14-,17-,18+/m0/s1	HMAQNEDPCLDOSX-JCGIZDLHSA-N	483.346	C21H24Cl2N4O5		chebi:23697		lincs	LSM-29763;	;formula	C21H24Cl2N4O5
chebi:121021				2-(2-quinoxalinylthio)propanoic acid		CC(C(=O)O)SC1=NC2=CC=CC=C2N=C1	C11H10N2O2S	BXEUQCFQLZLPFJ-UHFFFAOYSA-N	234.276	InChI=1S/C11H10N2O2S/c1-7(11(14)15)16-10-6-12-8-4-2-3-5-9(8)13-10/h2-7H,1H3,(H,14,15)				lincs	LSM-32464;	;formula	C11H10N2O2S
chebi:53434				palladium(II) chloride		Palladium dichloride	Dichloropalladium	Cl[Pd]Cl	InChI=1S/2ClH.Pd/h2*1H;/q;;+2/p-2	PdCl2	Palladous chloride	Cl2Pd	177.33000	Palladium chloride	PIBWKRNGBLPSSY-UHFFFAOYSA-L	Palladium(2+) chloride	Palladium(II) chloride				wikipedia	Palladium(II)_chloride;	;cas	7647-10-1;	;formula	Cl2Pd;	;beilstein	9307	8128173;	;patent	CN102701295	RU2242427	RU2006104436;	;pmid	23632862	22582939	23703880	22473222	23755629	10469300	23609931	7615984	8566016	10444249;	;reaxys	3902833
chebi:97304				(2R,3R,3aS,9bS)-N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-1-propanoyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CCC(=O)N1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC=CC=C4OC)[C@H]([C@@H]1C(=O)NCCCN(C)C)CO	GDXCTQXPLLMICC-KYXKYNKESA-N	InChI=1S/C27H36N4O5/c1-5-23(33)31-24-19(20(16-32)25(31)26(34)28-13-8-14-29(2)3)15-30-21(24)12-11-18(27(30)35)17-9-6-7-10-22(17)36-4/h6-7,9-12,19-20,24-25,32H,5,8,13-16H2,1-4H3,(H,28,34)/t19-,20-,24+,25-/m1/s1	496.600	C27H36N4O5				lincs	LSM-8683;	;formula	C27H36N4O5
chebi:99065				LSM-10444		531.644	InChI=1S/C31H37N3O5/c1-21-17-34(22(2)19-35)30(36)26-14-8-7-13-25(26)24-12-6-5-11-23(24)20-39-29(21)18-33(3)31(37)32-27-15-9-10-16-28(27)38-4/h5-16,21-22,29,35H,17-20H2,1-4H3,(H,32,37)/t21-,22-,29-/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=CC=C4OC)[C@H](C)CO	C31H37N3O5	ONXKQUJAHGZTDG-IEOSBIPESA-N				lincs	LSM-10444;	;formula	C31H37N3O5
chebi:107091				2-[(2,4-dimethoxyphenyl)methylideneamino]-1-nitroguanidine		COC1=CC(=C(C=C1)C=NN=C(N)N[N+](=O)[O-])OC	267.242	C10H13N5O4	InChI=1S/C10H13N5O4/c1-18-8-4-3-7(9(5-8)19-2)6-12-13-10(11)14-15(16)17/h3-6H,1-2H3,(H3,11,13,14)	JBGNSGHDTKKNKE-UHFFFAOYSA-N		chebi:51681		lincs	LSM-18445;	;formula	C10H13N5O4
chebi:82768				caldopentamine(5+)		BELZJFWUNQWBES-UHFFFAOYSA-S	[NH3+]CCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH3+]	N-(3-azaniumylpropyl)-N'-{3-[(3-azaniumylpropyl)azaniumyl]propyl}propane-1,3-diaminium	N-(3-ammoniopropyl)-N'-{3-[(3-ammoniopropyl)ammonio]propyl}propane-1,3-diaminium	250.44500	C12H36N5	InChI=1S/C12H31N5/c13-5-1-7-15-9-3-11-17-12-4-10-16-8-2-6-14/h15-17H,1-14H2/p+5				metacyc	CPD-13491;	;formula	C12H36N5;	;pmid	19822146
chebi:36700				phosphocholines		choline phosphates	phosphorylcholines	O-phosphocholines		chebi:23217		formula	
chebi:33004				vanadium(2+)		V	vanadium(2+)	vanadium(2+) ion	InChI=1S/V/q+2	50.94150	vanadium(II) cation	[V++]	vanadium(2+), ion	BLSRSXLJVJVBIK-UHFFFAOYSA-N	V(2+)		chebi:35172		cas	15121-26-3;	;gmelin	6864;	;formula	V
chebi:45847				p-Ts-L-Lys-Me		C14H22N2O3S	N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide	CC(=O)[C@H](CCCCN)NS(=O)(=O)c1ccc(C)cc1	InChI=1S/C14H22N2O3S/c1-11-6-8-13(9-7-11)20(18,19)16-14(12(2)17)5-3-4-10-15/h6-9,14,16H,3-5,10,15H2,1-2H3/t14-/m0/s1	298.40100	N-tosyl-L-lysinyl methyl ketone	KARUWQQASOADOA-AWEZNQCLSA-N		chebi:35358	chebi:51867	chebi:32877		pmid	23078175;	;formula	C14H22N2O3S
chebi:38440				N-acetyl-D-galactosaminic acid		InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/t4-,5-,6+,7-/m1/s1	LZKNVSNNPRQZJB-MVIOUDGNSA-N	2-acetamido-2-deoxy-D-galactonic acid	C8H15NO7	237.20720	CC(=O)N[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C(O)=O		chebi:63436	chebi:25384		kegg	C03408;	;reaxys	2333388;	;formula	C8H15NO7
chebi:79831				21-Fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione		376.46170	C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	InChI=1S/C22H29FO4/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1	C22H29FO4	VEYPPXXPHUXOLG-PJHHCJLFSA-N				kegg	C15329;	;formula	C22H29FO4
chebi:732				11beta,17alpha,21-Trihydroxy-5beta-pregnane-3,20-dione		ACSFOIGNUQUIGE-AIPUTVCKSA-N	C21H32O5	5beta-dihydrocortisol	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO	5beta-Pregnane-11beta,17alpha,21-triol-3,20-dione	InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-16,18,22,24,26H,3-11H2,1-2H3/t12-,14+,15+,16+,18-,19+,20+,21+/m1/s1	11beta,17alpha,21-Trihydroxy-5beta-pregnane-3,20-dione	364.477				cas	1482-50-4;	;kegg	C05471;	;formula	C21H32O5
chebi:93207				6-(1,3-benzodioxol-5-yl)-N-[(2-methyl-4-thiazolyl)methyl]-4-quinazolinamine		C20H16N4O2S	InChI=1S/C20H16N4O2S/c1-12-24-15(9-27-12)8-21-20-16-6-13(2-4-17(16)22-10-23-20)14-3-5-18-19(7-14)26-11-25-18/h2-7,9-10H,8,11H2,1H3,(H,21,22,23)	CC1=NC(=CS1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5	376.433	LELRIWOVACJYND-UHFFFAOYSA-N				lincs	LSM-3539;	;formula	C20H16N4O2S
chebi:115000				4-[2-[(1-phenyl-3-thiophen-2-yl-4-pyrazolyl)methylidene]hydrazinyl]benzenesulfonamide		C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=CS3)C=NNC4=CC=C(C=C4)S(=O)(=O)N	C20H17N5O2S2	FIUOGNMGXXVDTP-UHFFFAOYSA-N	423.514	InChI=1S/C20H17N5O2S2/c21-29(26,27)18-10-8-16(9-11-18)23-22-13-15-14-25(17-5-2-1-3-6-17)24-20(15)19-7-4-12-28-19/h1-14,23H,(H2,21,26,27)				lincs	LSM-26462;	;formula	C20H17N5O2S2
chebi:87352				alcian yellow		C.I. Ingrain Yellow 1	838.01300	InChI=1S/C40H46N8S4.2ClH/c1-25-19-35-33(21-29(25)23-49-39(45(3)4)46(5)6)41-37(51-35)27-11-15-31(16-12-27)43-44-32-17-13-28(14-18-32)38-42-34-22-30(26(2)20-36(34)52-38)24-50-40(47(7)8)48(9)10;;/h11-22H,23-24H2,1-10H3;2*1H/q+2;;/p-2	C40H46Cl2N8S4	PBTFWNIEMRWXLI-UHFFFAOYSA-L	ingrain yellow	C.I. 12840	[Cl-].[Cl-].CN(C)C(SCc1cc2nc(sc2cc1C)-c1ccc(cc1)N=Nc1ccc(cc1)-c1nc2cc(CSC(N(C)C)=[N+](C)C)c(C)cc2s1)=[N+](C)C	{diazenediylbis[(4,1-phenylene)(6-methyl-1,3-benzothiazole-2,5-diyl)methylenesulfanediyl]}bis[(dimethylamino)-N,N-dimethylmethaniminium] dichloride	ingrain yellow 1				cas	61968-76-1;	;wikipedia	Alcian_yellow;	;pmid	2496573	9556427;	;formula	C40H46Cl2N8S4
chebi:6472				lincomycin		lincomycin	CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O	Cillimycin	Methyl 6,8-dideoxy-6-trans-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-D-erythro-alpha-D-galacto-octopyranoside	lincomicina	Lincomycin	C18H34N2O6S	lincomycine	InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1	methyl 6,8-dideoxy-6-({[(2S,4R)-1-methyl-4-propylpyrrolidin-2-yl]carbonyl}amino)-1-thio-D-erythro-alpha-D-galacto-octopyranoside	OJMMVQQUTAEWLP-KIDUDLJLSA-N	406.53700	lincomycinum		chebi:29347	chebi:46770		wikipedia	Lincomycin;	;lincs	LSM-5602;	;kegg	C06812	D02346	D00223	C14002;	;hmdb	HMDB15564;	;formula	C18H34N2O6S;	;cas	154-21-2;	;drugbank	DB01627;	;pmid	24324587;	;reaxys	707677
chebi:114531				2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoethanethioamide		C9H7ClN4S	InChI=1S/C9H7ClN4S/c10-6-1-3-7(4-2-6)13-14-8(5-11)9(12)15/h1-4,13H,(H2,12,15)	C1=CC(=CC=C1NN=C(C#N)C(=S)N)Cl	RBXSHTPRUGKWLA-UHFFFAOYSA-N	238.698				lincs	LSM-25992;	;formula	C9H7ClN4S
chebi:95232				(2S,5R,6R)-6-[[(2S)-2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		365.406	InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10+,11-,14+/m0/s1	LSQZJLSUYDQPKJ-BBGACYKPSA-N	C16H19N3O5S	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@H](C3=CC=C(C=C3)O)N)C(=O)O)C		chebi:17334		lincs	LSM-6540;	;formula	C16H19N3O5S
chebi:34739		chebi:42458		equilenin		C18H18O2	3-Hydroxyestra-1,3,5(10),6,8-pentaen-17-one	EQUILENIN	266.33432	PDRGHUMCVRDZLQ-WMZOPIPTSA-N	[H]Oc1c([H])c([H])c2c3c(c([H])c([H])c2c1[H])[C@]1([H])C([H])([H])C([H])([H])C(=O)[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H]	3-hydroxyestra-1,3,5(10),6,8-pentaen-17-one	InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1	Equilenin				cas	517-09-9;	;pdbechem	EQU;	;kegg	C14303;	;formula	C18H18O2	266.33432;	;lipid_maps_instance	LMST02010007
chebi:70651				oxonantenine		1,2-dimethoxy-4,5,6,6a-tetradehydro-9,10-(methylenedioxy)noraprophin-7-one	COc1cc2ccnc3C(=O)c4cc5OCOc5cc4-c(c1OC)c23	NFDVJYPMLVMXRR-UHFFFAOYSA-N	C19H13NO5	335.31020	1,2-dimethoxy-7H-benzo[de][1,3]benzodioxolo[5,6-g]quinolin-7-one	InChI=1S/C19H13NO5/c1-22-14-5-9-3-4-20-17-15(9)16(19(14)23-2)10-6-12-13(25-8-24-12)7-11(10)18(17)21/h3-7H,8H2,1-2H3		chebi:35618		cas	15358-38-0;	;reaxys	1088888;	;knapsack	C00025995;	;formula	C19H13NO5;	;pmid	17402008	20944522	17401850
chebi:108215				2-[[(4-bromo-1-ethyl-3-pyrazolyl)-oxomethyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester		UWBXGVMJRWXCIM-UHFFFAOYSA-N	CCN1C=C(C(=N1)C(=O)NC2=C(C(=CS2)C3=CC=CC=C3)C(=O)OCC)Br	InChI=1S/C19H18BrN3O3S/c1-3-23-10-14(20)16(22-23)17(24)21-18-15(19(25)26-4-2)13(11-27-18)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3,(H,21,24)	C19H18BrN3O3S	448.335		chebi:48436		lincs	LSM-19592;	;formula	C19H18BrN3O3S
chebi:31725				isoamyl acetate		i-amyl acetate	InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3	3-methylbutyl ethanoate	isoamyl ethanoate	acetate de 3-methylbutyle	130.18486	CC(C)CCOC(C)=O	acetate d'isoamyle	acetic acid, 3-methylbutyl ester	amylacetic ester	isopentyl acetate	acetic acid, isopentyl ester	C7H14O2	3-methyl-but-1-yl acetate	3-methyl-1-butyl acetate	Isoamylacetat	MLFHJEHSLIIPHL-UHFFFAOYSA-N	Isoamyl acetate	Isoamylazetat	CH3C(O)O(CH2)2CH(CH3)2	acetate d'isopentyle	3-methylbutyl acetate	3-methyl-1-butanol acetate	beta-methyl butyl acetate	isopentyl ethanoate		chebi:47622		beilstein	1744750;	;kegg	C12296;	;formula	C7H14O2;	;gmelin	101452;	;cas	123-92-2;	;reaxys	1744750;	;pmid	15491859	25626919
chebi:77426				beta-D-GlcpA-(1->3)-beta-D-GlcpNCOEt-(1->4)-beta-D-GlcpA-(1->3)-beta-D-GlcpNCOEt-(1->4)-beta-D-GlcpA-(1->3)-beta-D-GlcpNCOEt		IHKUFYMKVZLGTM-LXMZTXCNSA-N	(beta-D-glucopyranosyluronic acid)-(1->3)-2-propionamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-2-propionamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-2-propionamido-2-deoxy-beta--glucopyranose	beta-D-GlcA-(1->3)-beta-D-GlcNCOEt-(1->4)-beta-D-GlcA-(1->3)-beta-D-GlcNCOEt-(1->4)-beta-D-GlcA-(1->3)-beta-D-GlcNCOEt	InChI=1S/C45H71N3O34/c1-4-13(52)46-16-29(19(55)10(7-49)72-40(16)71)75-44-27(63)24(60)32(35(81-44)38(67)68)78-42-18(48-15(54)6-3)31(21(57)12(9-51)74-42)77-45-28(64)25(61)33(36(82-45)39(69)70)79-41-17(47-14(53)5-2)30(20(56)11(8-50)73-41)76-43-26(62)22(58)23(59)34(80-43)37(65)66/h10-12,16-36,40-45,49-51,55-64,71H,4-9H2,1-3H3,(H,46,52)(H,47,53)(H,48,54)(H,65,66)(H,67,68)(H,69,70)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+,40-,41+,42+,43-,44-,45-/m1/s1	beta-D-glucuronosyl-(1->3)-N-propionyl-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->3)-N-propionyl-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->3)-N-propionyl-D-glucosamine	CCC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4NC(=O)CC)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(=O)CC)[C@H](O)[C@H]1O)C(O)=O	beta-D-glucopyranuronosyl-(1->3)-2-propionamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-propionamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-propionamido-2-deoxy-beta--glucopyranose	1198.04490	C45H71N3O34				pmid	23848545;	;formula	C45H71N3O34
chebi:98750				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C25H29N3O5	451.516	InChI=1S/C25H29N3O5/c29-14-22-24-20(11-18(32-22)12-23(30)27-13-17-6-1-2-9-26-17)19-10-16(7-8-21(19)33-24)28-25(31)15-4-3-5-15/h1-2,6-10,15,18,20,22,24,29H,3-5,11-14H2,(H,27,30)(H,28,31)/t18-,20-,22-,24+/m0/s1	WYDHQCWIOCTAOJ-UYLMIGBBSA-N	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=N5				lincs	LSM-10129;	;formula	C25H29N3O5
chebi:94535				2-[(4R,5S,6S,7R,9R,15R,16R)-6-[[(2R,3R,4R,5S,6R)-5-[[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyl-2-oxanyl]oxy]-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyl-2-oxanyl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde		CC[C@@H]1[C@H](C=C(C=CC(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC	InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1	WBPYTXDJUQJLPQ-GSDFIKGFSA-N	916.102	C46H77NO17				lincs	LSM-5361;	;formula	C46H77NO17
chebi:106492				1-cyclohexyl-3-[(4S,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C28H44N4O4/c1-19-15-32(16-21-10-11-21)20(2)18-36-25-13-12-23(30-28(34)29-22-8-6-5-7-9-22)14-24(25)27(33)31(3)17-26(19)35-4/h12-14,19-22,26H,5-11,15-18H2,1-4H3,(H2,29,30,34)/t19-,20-,26-/m0/s1	LAJHXMOWUUWHRC-DYLHXGEVSA-N	500.674	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	C28H44N4O4		chebi:24995		lincs	LSM-17850;	;formula	C28H44N4O4
chebi:80857				Mycalamide A		503.58300	InChI=1S/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13-20,22,26-28H,1,8-11H2,2-7H3,(H,25,29)/t13-,14-,15+,16?,17+,18+,19-,20-,22+,24-/m1/s1	IJASURGZDJYQGF-RVCTYALJSA-N	CO[C@@H]1[C@H]2OCO[C@H](NC(=O)[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2OC(C[C@H](O)CO)C1(C)C	C24H41NO10				cas	115185-92-7;	;kegg	C17008;	;formula	C24H41NO10
chebi:64263				5-guanidino-3-methyl-2-oxopentanoic acid zwitterion		5-carbamimidamido-3-methyl-2-oxopentanoic acid zwitterion	5-{[amino(iminio)methyl]amino}-3-methyl-2-oxopentanoate	5-guanidino-3-methyl-2-oxopentanoate	InChI=1S/C7H13N3O3/c1-4(5(11)6(12)13)2-3-10-7(8)9/h4H,2-3H2,1H3,(H,12,13)(H4,8,9,10)	187.19640	HLXRGRMMMNFZHD-UHFFFAOYSA-N	C7H13N3O3	CC(CCNC(N)=[NH2+])C(=O)C([O-])=O				metacyc	CPD-12430;	;formula	C7H13N3O3;	;pmid	20190091
chebi:32600				tetracene		2,3-benzanthracene	naphthacene	InChI=1S/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H	C18H12	228.28788	c1ccc2cc3cc4ccccc4cc3cc2c1	benz[b]anthracene	tetracene	IFLREYGFSNHWGE-UHFFFAOYSA-N		chebi:35297		wikipedia	Tetracene;	;beilstein	1909299;	;formula	C18H12;	;gmelin	306993;	;cas	92-24-0;	;reaxys	1909299;	;pmid	11493061	24655187
chebi:79282				(3R)-3,15-dihydroxypentadecanoic acid		LFADRGDRPYEYAX-CQSZACIVSA-N	274.39630	OCCCCCCCCCCCC[C@@H](O)CC(O)=O	C15H30O4	(3R)-3,15-dihydroxypentadecanoic acid	InChI=1S/C15H30O4/c16-12-10-8-6-4-2-1-3-5-7-9-11-14(17)13-15(18)19/h14,16-17H,1-13H2,(H,18,19)/t14-/m1/s1		chebi:15904	chebi:61355	chebi:10615	chebi:35972		formula	C15H30O4
chebi:96281				2-cyclopropyl-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		DUJQZBWFZFXOJW-YDIMBITNSA-N	InChI=1S/C27H35N3O4/c1-17-7-5-6-8-22(17)21-12-23-26(28-13-21)34-24(15-29(4)25(32)11-20-9-10-20)18(2)14-30(27(23)33)19(3)16-31/h5-8,12-13,18-20,24,31H,9-11,14-16H2,1-4H3/t18-,19+,24-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)C(=O)CC4CC4)[C@@H](C)CO	C27H35N3O4	465.586				lincs	LSM-7660;	;formula	C27H35N3O4
chebi:73964				2-sulfomethyl-L-thioproline		HYGZRLVEUKTESI-WUCPZUCCSA-N	(4R)-2-(sulfomethyl)-1,3-thiazolidine-4-carboxylic acid	227.25900	InChI=1S/C5H9NO5S2/c7-5(8)3-1-12-4(6-3)2-13(9,10)11/h3-4,6H,1-2H2,(H,7,8)(H,9,10,11)/t3-,4?/m0/s1	OC(=O)[C@@H]1CSC(CS(O)(=O)=O)N1	2-(sulfomethyl)thiazolidine-4-carboxylic acid	C5H9NO5S2		chebi:33551	chebi:64564	chebi:48875		formula	C5H9NO5S2
chebi:122617				(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-14-(1-oxopropylamino)-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		462.583	InChI=1S/C24H38N4O5/c1-7-11-25-24(31)28-13-16(3)21(32-6)14-27(5)23(30)19-10-9-18(26-22(29)8-2)12-20(19)33-15-17(28)4/h9-10,12,16-17,21H,7-8,11,13-15H2,1-6H3,(H,25,31)(H,26,29)/t16-,17+,21+/m1/s1	CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@@H]1C)C)OC)C	WYILBQVQDSLHTR-WWMYMODYSA-N	C24H38N4O5		chebi:24995		lincs	LSM-34060;	;formula	C24H38N4O5
chebi:115108				3-[2-(4-chlorophenyl)-4-quinolinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine		C1CCC2=NN=C(N2CC1)C3=CC(=NC4=CC=CC=C43)C5=CC=C(C=C5)Cl	374.867	BIXSQXUNILNRJU-UHFFFAOYSA-N	InChI=1S/C22H19ClN4/c23-16-11-9-15(10-12-16)20-14-18(17-6-3-4-7-19(17)24-20)22-26-25-21-8-2-1-5-13-27(21)22/h3-4,6-7,9-12,14H,1-2,5,8,13H2	C22H19ClN4				lincs	LSM-26569;	;formula	C22H19ClN4
chebi:93972				N-[4-(methanesulfonamido)phenyl]acetamide		CC(=O)NC1=CC=C(C=C1)NS(=O)(=O)C	InChI=1S/C9H12N2O3S/c1-7(12)10-8-3-5-9(6-4-8)11-15(2,13)14/h3-6,11H,1-2H3,(H,10,12)	BIDKKAWNPIIKKV-UHFFFAOYSA-N	C9H12N2O3S	228.270		chebi:35358		lincs	LSM-4557;	;formula	C9H12N2O3S
chebi:79360				ibha#30		RHGNPNMYKQDMAV-VHJGPELESA-N	C[C@H](CCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12	(3R,16R)-16-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxymargaric acid	C32H49NO8	3R-hydroxy-16R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-margaric acid	3R-hydroxy-16R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-heptadecanoic acid	InChI=1S/C32H49NO8/c1-22(15-11-9-7-5-3-4-6-8-10-12-16-24(34)19-30(36)37)39-32-28(35)20-29(23(2)40-32)41-31(38)26-21-33-27-18-14-13-17-25(26)27/h13-14,17-18,21-24,28-29,32-35H,3-12,15-16,19-20H2,1-2H3,(H,36,37)/t22-,23+,24-,28-,29-,32-/m1/s1	(3R,16R)-16-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxyheptadecanoic acid	575.73340		chebi:79024	chebi:61355	chebi:25384		cas	1355683-37-2;	;smid	ibha%2330;	;pmid	22239548;	;formula	C32H49NO8;	;reaxys	22233535
chebi:94430				3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid		C10H14N2O4	CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN	InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)	TZFNLOMSOLWIDK-UHFFFAOYSA-N	226.230		chebi:25384		lincs	LSM-5128;	;formula	C10H14N2O4
chebi:50658				ampicillin(1-)		(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O	AVKUERGKIZMTKX-NJBDSQKTSA-M	InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/p-1/t9-,10-,11+,14-/m1/s1	C16H18N3O4S	ampicillinate	348.39794		chebi:51356		formula	C16H18N3O4S
chebi:31664				Haloperidol decanoate		C31H41ClFNO3	Haloperidol decanoate				cas	74050-97-8;	;kegg	D01898;	;formula	C31H41ClFNO3
chebi:114114				2-[[[(4R,5S)-8-(2-cyclopentylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		SXNCWASTISCGFX-DQCZWYHMSA-N	InChI=1S/C30H38N2O6S/c1-21-17-32(22(2)20-33)39(36,37)29-15-14-24(13-12-23-8-4-5-9-23)16-27(29)38-28(21)19-31(3)18-25-10-6-7-11-26(25)30(34)35/h6-7,10-11,14-16,21-23,28,33H,4-5,8-9,17-20H2,1-3H3,(H,34,35)/t21-,22-,28-/m1/s1	554.700	C30H38N2O6S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@@H]1CN(C)CC4=CC=CC=C4C(=O)O)[C@H](C)CO		chebi:22723		lincs	LSM-25546;	;formula	C30H38N2O6S
chebi:107646				5-chloro-1H-indole-2-carboxylic acid		FUQOTYRCMBZFOL-UHFFFAOYSA-N	InChI=1S/C9H6ClNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)	C1=CC2=C(C=C1Cl)C=C(N2)C(=O)O	C9H6ClNO2	195.603		chebi:46867		lincs	LSM-19012;	;formula	C9H6ClNO2
chebi:39737		chebi:38343		D-sorbose 1-phosphate		D-sorbose 1-(dihydrogen phosphate)	ZKLLSNQJRLJIGT-PYWDMBMJSA-N	InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5+,6+/m1/s1	D-xylo-hex-2-ulose 1-(dihydrogen phosphate)	1-O-phosphono-D-sorbose	260.13578	C6H13O9P	OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O		chebi:28173		beilstein	4784960;	;cas	2650-47-7;	;formula	C6H13O9P	260.13578
chebi:69305				cinnamtannin D-1		(2R,3R,4S,8S,14R,15R)-2,8-bis(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H,8H,14H-8,14-methano-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13,15-pentol	864.75650	O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	BYSRPHRKESMCPO-HMQYECKYSA-N	C45H36O18	InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37-,38+,39+,40+,41+,44+,45-/m0/s1				kegg	C17632;	;hmdb	HMDB37673;	;pmid	21875098;	;formula	C45H36O18;	;reaxys	5375826
chebi:116806				N-[1-oxo-1-[[4-(2-pyridinyl)-2-thiazolyl]amino]propan-2-yl]-2-furancarboxamide		342.374	CC(C(=O)NC1=NC(=CS1)C2=CC=CC=N2)NC(=O)C3=CC=CO3	WCQJJOIGIVFMKQ-UHFFFAOYSA-N	C16H14N4O3S	InChI=1S/C16H14N4O3S/c1-10(18-15(22)13-6-4-8-23-13)14(21)20-16-19-12(9-24-16)11-5-2-3-7-17-11/h2-10H,1H3,(H,18,22)(H,19,20,21)		chebi:51569		lincs	LSM-28258;	;formula	C16H14N4O3S
chebi:57594				O-carbamoyl-L-serine zwitterion		148.11730	C4H8N2O4	InChI=1S/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1	NC(=O)OC[C@H]([NH3+])C([O-])=O	(2S)-2-azaniumyl-3-(carbamoyloxy)propanoate	(2S)-2-ammonio-3-(carbamoyloxy)propanoate	O-carbamoyl-L-serine	MYFVWSDZEBSNKM-REOHCLBHSA-N				formula	C4H8N2O4
chebi:120723				1-(ethylamino)-3-[3-(ethylamino)-2-hydroxypropoxy]-2-propanol		220.310	C10H24N2O3	InChI=1S/C10H24N2O3/c1-3-11-5-9(13)7-15-8-10(14)6-12-4-2/h9-14H,3-8H2,1-2H3	CCNCC(COCC(CNCC)O)O	NOWSFZSRGQDPTC-UHFFFAOYSA-N		chebi:22478		lincs	LSM-32165;	;formula	C10H24N2O3
chebi:124501				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		565.662	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO	InChI=1S/C30H39N5O6/c1-18-14-35(19(2)17-36)29(37)25-13-23(31-30(38)32-28-20(3)33-41-21(28)4)9-12-26(25)40-27(18)16-34(5)15-22-7-10-24(39-6)11-8-22/h7-13,18-19,27,36H,14-17H2,1-6H3,(H2,31,32,38)/t18-,19+,27+/m1/s1	BCKUAPRXEALVIM-RYTUXRKISA-N	C30H39N5O6				lincs	LSM-35943;	;formula	C30H39N5O6
chebi:5922				ingenol		InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19+,20-/m1/s1	348.43330	VEBVPUXQAPLADL-POYOOMFHSA-N	(1aR,2S,5R,5aR,6S,8aS,9R,10aR)-5,5a,6-trihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one	[H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](O)[C@@]3(O)[C@H](O)C(CO)=C[C@H](C4=O)[C@]1([H])C2(C)C	C20H28O5		chebi:36130		cas	30220-46-3;	;kegg	C09112;	;knapsack	C00003439;	;reaxys	2017351;	;formula	C20H28O5
chebi:101207				(3S)-2-[(S)-tert-butylsulfinyl]-N-cyclobutyl-4-[3-[4-[dimethylamino(oxo)methyl]phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		588.762	C33H40N4O4S	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C(=O)N(C)C)C(=O)NC5CCC5	XRIKJANOQKUWJP-PJVIOAIDSA-N	InChI=1S/C33H40N4O4S/c1-33(2,3)42(41)37-20-25-19-27(31(39)34-26-10-7-11-26)35-30(29(25)28(37)16-17-38)24-9-6-8-23(18-24)21-12-14-22(15-13-21)32(40)36(4)5/h6,8-9,12-15,18-19,26,28,38H,7,10-11,16-17,20H2,1-5H3,(H,34,39)/t28-,42-/m0/s1				lincs	LSM-12576;	;formula	C33H40N4O4S
chebi:105088				2-[[1-(4-methylphenyl)-4-pyrazolo[3,4-d]pyrimidinyl]thio]acetic acid ethyl ester		CCOC(=O)CSC1=NC=NC2=C1C=NN2C3=CC=C(C=C3)C	XUVHWWHRMKGYMV-UHFFFAOYSA-N	C16H16N4O2S	328.391	InChI=1S/C16H16N4O2S/c1-3-22-14(21)9-23-16-13-8-19-20(15(13)17-10-18-16)12-6-4-11(2)5-7-12/h4-8,10H,3,9H2,1-2H3				lincs	LSM-16451;	;formula	C16H16N4O2S
chebi:108898				N-[(2R,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		VGGDTLLTAGJVNH-LXWOLXCRSA-N	InChI=1S/C31H49N5O6/c1-22-19-36(23(2)21-37)30(39)18-24-17-26(32-29(38)11-12-35-13-15-41-16-14-35)9-10-27(24)42-28(22)20-34(3)31(40)33-25-7-5-4-6-8-25/h9-10,17,22-23,25,28,37H,4-8,11-16,18-21H2,1-3H3,(H,32,38)(H,33,40)/t22-,23-,28-/m0/s1	C31H49N5O6	587.752	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO				lincs	LSM-20297;	;formula	C31H49N5O6
chebi:71834				phosphatidylethanolamine O-32:2 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	phosphatidylethanolamine(O-32:2)	673.9438	C37H72NO7P	PE(O-32:2)	PE O-32:2		chebi:68488		formula	C37H72NO7P
chebi:41755				N-methyl-1-(5-pyridin-3-ylfuran-2-yl)methanamine		[H]N(C([H])([H])[H])C([H])([H])c1oc(c([H])c1[H])-c1c([H])nc([H])c([H])c1[H]	C11H12N2O	InChI=1S/C11H12N2O/c1-12-8-10-4-5-11(14-10)9-3-2-6-13-7-9/h2-7,12H,8H2,1H3	N-methyl-1-(5-pyridin-3-ylfuran-2-yl)methanamine	N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE	MDGMPFRIYUFRRX-UHFFFAOYSA-N	188.22586				pdbechem	D2G;	;formula	C11H12N2O
chebi:116898				2-(1,3-dimethyl-2,6-dioxo-7-purinyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide		PNLVXTUTMBHOGP-UHFFFAOYSA-N	C23H24N6O6S	512.540	CC1=C(C=C(C=C1)NC(=O)CN2C=NC3=C2C(=O)N(C(=O)N3C)C)S(=O)(=O)NC4=CC=C(C=C4)OC	InChI=1S/C23H24N6O6S/c1-14-5-6-16(11-18(14)36(33,34)26-15-7-9-17(35-4)10-8-15)25-19(30)12-29-13-24-21-20(29)22(31)28(3)23(32)27(21)2/h5-11,13,26H,12H2,1-4H3,(H,25,30)				lincs	LSM-28349;	;formula	C23H24N6O6S
chebi:9048				Schisantherin A		Schisantherin A	C30H32O9	536.571	UFCGDBKFOKKVAC-DSASHONVSA-N	InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1	COc1cc2[C@H](OC(=O)c3ccccc3)[C@@](C)(O)[C@@H](C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC				cas	58546-56-8;	;kegg	C10881;	;knapsack	C00002625;	;formula	C30H32O9
chebi:113831				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		594.701	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	NYKHOXZKFLRULB-RNDKRWLGSA-N	InChI=1S/C35H38N4O5/c1-24-20-39(25(2)23-40)35(42)31-19-28(37-34(41)27-15-17-36-18-16-27)11-14-32(31)44-33(24)22-38(3)21-26-9-12-30(13-10-26)43-29-7-5-4-6-8-29/h4-19,24-25,33,40H,20-23H2,1-3H3,(H,37,41)/t24-,25+,33-/m1/s1	C35H38N4O5		chebi:35618		lincs	LSM-25263;	;formula	C35H38N4O5
chebi:115422				(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	C25H41N5O5	InChI=1S/C25H41N5O5/c1-15(2)26-24(32)28-19-9-10-20-21(11-19)35-14-18(6)30(25(33)27-16(3)4)12-17(5)22(34-8)13-29(7)23(20)31/h9-11,15-18,22H,12-14H2,1-8H3,(H,27,33)(H2,26,28,32)/t17-,18+,22+/m0/s1	491.625	JABHCOSNXLYONB-NJNPRVFISA-N		chebi:24995		lincs	LSM-26879;	;formula	C25H41N5O5
chebi:95791				LSM-7170		555.731	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	C30H41N3O5S	DIBJIDYNEHVBAV-MVOZIGHISA-N	InChI=1S/C30H41N3O5S/c1-22-19-33(23(2)21-34)39(36,37)29-17-16-25(15-14-24-10-6-4-7-11-24)18-27(29)38-28(22)20-32(3)30(35)31-26-12-8-5-9-13-26/h4,6-7,10-11,14-18,22-23,26,28,34H,5,8-9,12-13,19-21H2,1-3H3,(H,31,35)/t22-,23-,28-/m1/s1				lincs	LSM-7170;	;formula	C30H41N3O5S
chebi:42660				GDP-beta-L-galactose		605.34110	MVMSCBBUIHUTGJ-JGQUBWHWSA-N	guanosine 5'-[3-(beta-L-galactopyranosyl) dihydrogen diphosphate]	GUANOSINE-5'-DIPHOSPHATE-BETA-L-GALACTOSE	InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1	C16H25N5O16P2	guanosine 5'-diphospho-beta-L-galactopyranoside	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O		chebi:18038		pdbechem	GDC;	;kegg	C02280;	;formula	C16H25N5O16P2;	;pmid	16413588;	;knapsack	C00007455;	;reaxys	8035030
chebi:17295		chebi:44885	chebi:6282	chebi:13151	chebi:44851	chebi:21370	chebi:45079		L-phenylalanine		F	3-phenyl-L-alanine	beta-phenyl-L-alanine	(S)-alpha-Amino-beta-phenylpropionic acid	L-Phenylalanine	165.18918	C9H11NO2	PHENYLALANINE	(S)-2-Amino-3-phenylpropionic acid	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1	L-phenylalanine	COLNVLDHVKWLRT-QMMMGPOBSA-N	N[C@@H](Cc1ccccc1)C(O)=O	Phe	(2S)-2-amino-3-phenylpropanoic acid		chebi:73690	chebi:83813	chebi:28044	chebi:15705		wikipedia	Phenylalanine;	;pdbechem	PHE;	;kegg	D00021	C00079;	;formula	C9H11NO2;	;cas	63-91-2;	;metacyc	PHE;	;ecmdb	ECMDB00159;	;reaxys	1910408;	;beilstein	1910408;	;hmdb	HMDB00159;	;ymdb	YMDB00304;	;gmelin	50837;	;drugbank	DB00120;	;knapsack	C00001386;	;pmid	22209218	23836015	24733517	21203787	16893175	22112574	21956539	22494897	22143120	24966042	17784858	24464217	22081386
chebi:126925				(1R)-N-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C26H30N4O5	InChI=1S/C26H30N4O5/c1-29-20-12-17(33-2)4-5-18(20)23-24(29)19(13-31)27-14-26(23)7-9-30(10-8-26)25(32)28-16-3-6-21-22(11-16)35-15-34-21/h3-6,11-12,19,27,31H,7-10,13-15H2,1-2H3,(H,28,32)/t19-/m0/s1	ZIEYCLUBOHDATC-IBGZPJMESA-N	478.541	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CCN(CC4)C(=O)NC5=CC6=C(C=C5)OCO6)CO				lincs	LSM-38488;	;formula	C26H30N4O5
chebi:101137				N-[(4R,7S,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C27H43N3O4/c1-6-9-26(31)28-22-12-13-24-23(14-22)27(32)29(4)17-25(33-5)19(2)15-30(20(3)18-34-24)16-21-10-7-8-11-21/h12-14,19-21,25H,6-11,15-18H2,1-5H3,(H,28,31)/t19-,20+,25-/m0/s1	VSOIFNIWZGPCNV-DFIYOIEZSA-N	C27H43N3O4	473.649	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C		chebi:24995		lincs	LSM-12506;	;formula	C27H43N3O4
chebi:15844		chebi:813	chebi:11364	chebi:19194		1D-myo-inositol 3,4,5,6-tetrakisphosphate		1L-myo-inositol 1,4,5,6-tetrakis(dihydrogen phosphate)	1D-myo-Inositol 3,4,5,6-tetrakisphosphate	myo-Inositol-3,4,5,6-tetrakisphosphate	D-myo-Inositol 3,4,5,6-tetrakisphosphate	InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m0/s1	Inositol-3,4,5,6-tetraphosphate	500.07548	Ins-3,4,5,6-P4	MRVYFOANPDTYBY-UZAAGFTCSA-N	C6H16O18P4	O[C@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O		chebi:25449		beilstein	5466782;	;cas	112791-61-4;	;kegg	C04520;	;formula	C6H16O18P4
chebi:114153				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		InChI=1S/C26H33N5O6S/c1-17-12-31(18(2)15-32)26(33)22-10-20(19-7-6-8-21(9-19)36-5)11-27-25(22)37-23(17)13-30(4)38(34,35)24-14-29(3)16-28-24/h6-11,14,16-18,23,32H,12-13,15H2,1-5H3/t17-,18+,23-/m0/s1	USWLWRUHDOJPPR-IXFSTUDKSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@H](C)CO	C26H33N5O6S	543.637				lincs	LSM-25584;	;formula	C26H33N5O6S
chebi:123287				N-[2-methoxy-4-[[2-[(3-methyl-4-oxo-2-quinazolinyl)thio]-1-oxoethyl]amino]phenyl]-2-furancarboxamide		InChI=1S/C23H20N4O5S/c1-27-22(30)15-6-3-4-7-16(15)26-23(27)33-13-20(28)24-14-9-10-17(19(12-14)31-2)25-21(29)18-8-5-11-32-18/h3-12H,13H2,1-2H3,(H,24,28)(H,25,29)	CN1C(=O)C2=CC=CC=C2N=C1SCC(=O)NC3=CC(=C(C=C3)NC(=O)C4=CC=CO4)OC	C23H20N4O5S	DGHNJYFIBSFUOC-UHFFFAOYSA-N	464.496				lincs	LSM-34729;	;formula	C23H20N4O5S
chebi:39422				octane-1-sulfonic acid		WLGDAKIJYPIYLR-UHFFFAOYSA-N	InChI=1S/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)	octane-1-sulfonic acid	C8H18O3S	194.29272	CCCCCCCCS(O)(=O)=O				beilstein	1764338;	;cas	3944-72-7;	;formula	C8H18O3S
chebi:120822				1-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-3-(4-methylphenyl)sulfonylurea		CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C	InChI=1S/C19H20N4O4S/c1-13-9-11-16(12-10-13)28(26,27)21-19(25)20-17-14(2)22(3)23(18(17)24)15-7-5-4-6-8-15/h4-12H,1-3H3,(H2,20,21,25)	400.453	HMSLLBOGVWHAAM-UHFFFAOYSA-N	C19H20N4O4S				lincs	LSM-32265;	;formula	C19H20N4O4S
chebi:71839				phosphatidylethanolamine O-34:0 zwitterion		PE O-34:0	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	706.0288	phosphatidylethanolamine(O-34:0)	PE(O-34:0)	C39H80NO7P		chebi:68488		formula	C39H80NO7P
chebi:119082				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide		C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	C28H35N3O4	UFNCHKMEJBOGRV-TWJOJJKGSA-N	477.596	InChI=1S/C28H35N3O4/c32-20-26-25(30-27(33)15-18-31-16-5-2-6-17-31)14-13-24(35-26)19-28(34)29-23-11-9-22(10-12-23)21-7-3-1-4-8-21/h1,3-4,7-14,24-26,32H,2,5-6,15-20H2,(H,29,34)(H,30,33)/t24-,25-,26-/m1/s1				lincs	LSM-30531;	;formula	C28H35N3O4
chebi:113196				3-butyl-5-(4-morpholinylmethyl)-2-oxo-3-oxolanecarboxylic acid ethyl ester		HHJCITZXPVTSHY-UHFFFAOYSA-N	313.390	C16H27NO5	InChI=1S/C16H27NO5/c1-3-5-6-16(14(18)21-4-2)11-13(22-15(16)19)12-17-7-9-20-10-8-17/h13H,3-12H2,1-2H3	CCCCC1(CC(OC1=O)CN2CCOCC2)C(=O)OCC		chebi:35748		lincs	LSM-24607;	;formula	C16H27NO5
chebi:92887				6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine		C21H17N3O2S	375.445	InChI=1S/C21H17N3O2S/c1-2-16(27-9-1)12-22-21-17-10-14(3-5-18(17)23-13-24-21)15-4-6-19-20(11-15)26-8-7-25-19/h1-6,9-11,13H,7-8,12H2,(H,22,23,24)	GFOASKPCKCZBDL-UHFFFAOYSA-N	C1COC2=C(O1)C=CC(=C2)C3=CC4=C(C=C3)N=CN=C4NCC5=CC=CS5				lincs	LSM-3128;	;formula	C21H17N3O2S
chebi:74618				Ins-1-P-Cer C 38:0(1-)		O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C(O)[*]	C44H87NO13P	inositol-P-ceramide C 38:0(1-)	IPC-C 38:0(1-)		chebi:74596		formula	C44H87NO13P
chebi:72640				10-HDoHE		344.48770	CC\\C=C/C\\C=C/C\\C=C/C=C/C(O)C\\C=C/C\\C=C/CCC(O)=O	(4Z,7Z,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoic acid	(+/-)-10-HDoHE	(+/-)-10-hydroxy-4Z,7Z,11E,13Z,16Z,19Z-docosahexaenoic acid	C22H32O3	InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-21(23)19-16-13-10-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+	DDCYKEYDTGCKAS-SKSHMZPZSA-N		chebi:72790		formula	C22H32O3;	;lipid_maps_instance	LMFA04000027
chebi:65800				5-hydroxy-7-prop-2-en-(E)-ylidene-7,7a-dihydro- 2H-cyclopenta[b]pyran-6-one		C11H10O3	OC1=C2C=CCOC2\\C(=C/C=C)C1=O	InChI=1S/C11H10O3/c1-2-4-7-9(12)10(13)8-5-3-6-14-11(7)8/h2-5,11,13H,1,6H2/b7-4-	190.19530	CCVQPAZRNPBPPA-DAXSKMNVSA-N	(7E)-5-hydroxy-7-(prop-2-en-1-ylidene)-7,7a-dihydrocyclopenta[b]pyran-6(2H)-one	Diplosoma ylidene 1		chebi:51689	chebi:37407	chebi:33823		pmid	18463568;	;formula	C11H10O3;	;reaxys	15800346
chebi:114505				2-[(6-chloro-1-benzotriazolyl)oxy]-N-(4-fluorophenyl)acetamide		C14H10ClFN4O2	InChI=1S/C14H10ClFN4O2/c15-9-1-6-12-13(7-9)20(19-18-12)22-8-14(21)17-11-4-2-10(16)3-5-11/h1-7H,8H2,(H,17,21)	320.707	VTLWDCDAVLVOHR-UHFFFAOYSA-N	C1=CC(=CC=C1NC(=O)CON2C3=C(C=CC(=C3)Cl)N=N2)F				lincs	LSM-25966;	;formula	C14H10ClFN4O2
chebi:96414				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C16H29N5O3	DOGJCEWMCMFHOH-GUTXKFCHSA-N	InChI=1S/C16H29N5O3/c1-12-8-21(13(2)10-22)16(23)5-4-6-20-9-14(18-19-20)11-24-15(12)7-17-3/h9,12-13,15,17,22H,4-8,10-11H2,1-3H3/t12-,13+,15-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CNC)N=N2)[C@H](C)CO	339.434		chebi:24995		lincs	LSM-7793;	;formula	C16H29N5O3
chebi:97346				N-[(5S,6R,9S)-5-methoxy-8-(2-methoxyacetyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C21H33N3O7S	ALCDIEWMKTXBKO-ZRGWGRIASA-N	InChI=1S/C21H33N3O7S/c1-14-10-24(20(25)13-29-4)15(2)12-31-18-9-16(22-32(6,27)28)7-8-17(18)21(26)23(3)11-19(14)30-5/h7-9,14-15,19,22H,10-13H2,1-6H3/t14-,15+,19-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	471.570		chebi:24995		lincs	LSM-8725;	;formula	C21H33N3O7S
chebi:111887				N-[(4S,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	QPDXZJGVGOHLSD-JVAFGIKQSA-N	C29H39N3O5	509.638	InChI=1S/C29H39N3O5/c1-19-15-32(16-21-10-11-21)20(2)18-37-26-13-12-22(14-24(26)29(34)31(3)17-27(19)36-5)30-28(33)23-8-6-7-9-25(23)35-4/h6-9,12-14,19-21,27H,10-11,15-18H2,1-5H3,(H,30,33)/t19-,20+,27+/m1/s1		chebi:24995		lincs	LSM-23300;	;formula	C29H39N3O5
chebi:33776				mannonic acid derivative		mannonic acid derivatives	mannonic acids		chebi:63442		formula	
chebi:34949				Rifamycin W-hemiacetal		653.717	InChI=1S/C35H43NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,35,38,40-43,46H,1-7H3,(H,36,45)/b9-8+,14-10-,15-11+/t13-,16+,18+,19+,20-,26-,28+,29+,33-,35?/m0/s1	C34H41NO11	Rifamycin W-hemiacetal	C[C@@H]1[C@@H](O)[C@@H]2\\C=C(C)\\C(=O)c3c(O)c(C)c(O)c4C(=O)C(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC2O)=CC(=O)c34	NCODPHFFVLKXKM-UIYPQIFSSA-N		chebi:24995		kegg	C14722;	;formula	C34H41NO11
chebi:29476		chebi:491503		3-amino-4-hydroxybenzoic acid		MRBKRZAPGUCWOS-UHFFFAOYSA-N	3,4-AHBA	Nc1cc(ccc1O)C(O)=O	3-amino-4-hydroxybenzoic acid	InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)	C7H7NO3	153.13540		chebi:22495	chebi:25389		cas	1571-72-8;	;beilstein	972238;	;kegg	C12115;	;gmelin	397035;	;formula	C7H7NO3	153.13540
chebi:114199				(2R,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-3-ol		GKPNPQODFXMCGO-IFXJQAMLSA-N	C19H22O6	InChI=1S/C19H22O6/c1-21-12-8-16(23-3)13-10-14(20)19(25-17(13)9-12)11-5-6-15(22-2)18(7-11)24-4/h5-9,14,19-20H,10H2,1-4H3/t14-,19+/m0/s1	COC1=C(C=C(C=C1)[C@@H]2[C@H](CC3=C(C=C(C=C3O2)OC)OC)O)OC	346.375				lincs	LSM-25656;	;formula	C19H22O6
chebi:47057				2-[6-chloro-3-\{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino\}-2-oxopyrazin-1(2H)-yl]-N-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]acetamide		(2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-2-OXOPYRAZIN-1(2H)-YL]-N-[5-CHLORO-2-(1H-TETRAZOL-1-YL)BENZYL]ACETAMIDE	C21H17Cl2F2N9O3	2-[6-chloro-3-{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino}-2-oxopyrazin-1(2H)-yl]-N-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]acetamide	552.32075				pdbechem	170;	;formula	C21H17Cl2F2N9O3
chebi:132954				sebacate		sebacate anions	sebacates	decanedioic acid anions	sebacate anion	sebacic acid anions	sebacic acid anion	decanedioic acid anion		chebi:35693		formula	
chebi:5315				Gentianaine		InChI=1S/C6H7NO3/c7-3-4-5(8)1-2-10-6(4)9/h3H,1-2,7H2/b4-3+	N\\C=C1/C(=O)CCOC1=O	141.125	Gentianaine	JCVFDMOXFXJTSJ-ONEGZZNKSA-N	C6H7NO3		chebi:18946		cas	58213-76-6;	;kegg	C09960;	;knapsack	C00001975;	;formula	C6H7NO3
chebi:73440				Asp-Trp-Trp-Val		InChI=1S/C31H36N6O7/c1-16(2)27(31(43)44)37-30(42)25(12-18-15-34-23-10-6-4-8-20(18)23)36-29(41)24(35-28(40)21(32)13-26(38)39)11-17-14-33-22-9-5-3-7-19(17)22/h3-10,14-16,21,24-25,27,33-34H,11-13,32H2,1-2H3,(H,35,40)(H,36,41)(H,37,42)(H,38,39)(H,43,44)/t21-,24-,25-,27-/m0/s1	L-alpha-aspartyl-L-tryptophyl-L-tryptophyl-L-valine	DWWV	KBWLCLABEAMUIU-DJESZUOASA-N	D-W-W-V	604.65350	CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(O)=O)C(O)=O	C31H36N6O7	L-Asp-L-Trp-L-Trp-L-Val		chebi:48030		formula	C31H36N6O7
chebi:87115				7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid		7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid	HOQKGCIZHZIZQS-UHFFFAOYSA-N	458.46400	Oc1ccc2cc(cc(c2c1N=Nc1cccc2ccccc12)S(O)(=O)=O)S(O)(=O)=O	InChI=1S/C20H14N2O7S2/c23-17-9-8-13-10-14(30(24,25)26)11-18(31(27,28)29)19(13)20(17)22-21-16-7-3-5-12-4-1-2-6-15(12)16/h1-11,23H,(H,24,25,26)(H,27,28,29)	acid red 44 (free acid form)	C20H14N2O7S2		chebi:36336		reaxys	8135275;	;formula	C20H14N2O7S2
chebi:97774				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]pyrazine-2-carboxamide		CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C	469.577	C25H35N5O4	ZGJMWZDWXNCIBA-BSRJHKFKSA-N	InChI=1S/C25H35N5O4/c1-6-11-30-14-17(2)23(33-5)15-29(4)25(32)20-12-19(7-8-22(20)34-16-18(30)3)28-24(31)21-13-26-9-10-27-21/h7-10,12-13,17-18,23H,6,11,14-16H2,1-5H3,(H,28,31)/t17-,18-,23-/m0/s1		chebi:24995		lincs	LSM-9153;	;formula	C25H35N5O4
chebi:37657				methyl D-glucoside		methyl D-glucopyranoside	InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7?/m1/s1	COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1-O-Methyl-D-glucopyranose	C7H14O6	HOVAGTYPODGVJG-WLDMJGECSA-N	194.18246		chebi:25299		cas	3149-68-6;	;formula	C7H14O6
chebi:94386				2-methoxyacetic acid [2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] ester		HBNPJJILLOYFJU-UHFFFAOYSA-N	C29H38FN3O3	CC(C)C1C2=C(CCC1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)COC)C=C(C=C2)F	495.630	InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)				lincs	LSM-5062;	;formula	C29H38FN3O3
chebi:71099				N-2-(hydroxyicosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		C43H83NO9	N-2-(hydroxyeicosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine	QXWWTOCEKWJLBA-HAAOACANSA-N	InChI=1S/C43H83NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-22-25-28-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-24-21-19-16-17-20-23-26-29-34(2)3/h27,30,34-41,43,45-50H,4-26,28-29,31-33H2,1-3H3,(H,44,51)/b30-27+/t35-,36+,37?,38+,39+,40-,41+,43+/m0/s1	1-O-beta-D-glucosyl-N-2-(hydroxyeicosanoyl)-15-methylhexadecasphing-4-enine	758.12040	1-O-beta-D-glucosyl-N-2-(hydroxyicosanoyl)-15-methylhexadecasphing-4-enine	CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C		chebi:70815		formula	C43H83NO9
chebi:39081				linkable sunitinib analogue		ZJVJBYFEMNIAJZ-ZROIWOOFSA-N	Cc1[nH]c(\\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCCN	356.39420	InChI=1S/C19H21FN4O2/c1-10-16(23-11(2)17(10)19(26)22-7-3-6-21)9-14-13-8-12(20)4-5-15(13)24-18(14)25/h4-5,8-9,23H,3,6-7,21H2,1-2H3,(H,22,26)(H,24,25)/b14-9-	C19H21FN4O2	N-(3-aminopropyl)-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide		chebi:29347	chebi:38459		reaxys	19052097;	;formula	C19H21FN4O2
chebi:112254				2-[[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxo-5-pyrimido[4,5-d]pyrimidinyl]thio]-N-(5-methyl-3-isoxazolyl)acetamide		452.488	BMLWQDLTWDMAKH-UHFFFAOYSA-N	C21H20N6O4S	CC1=CC=C(C=C1)C2=NC3=C(C(=N2)SCC(=O)NC4=NOC(=C4)C)C(=O)N(C(=O)N3C)C	InChI=1S/C21H20N6O4S/c1-11-5-7-13(8-6-11)17-23-18-16(20(29)27(4)21(30)26(18)3)19(24-17)32-10-15(28)22-14-9-12(2)31-25-14/h5-9H,10H2,1-4H3,(H,22,25,28)				lincs	LSM-23666;	;formula	C21H20N6O4S
chebi:123010				2-[(1S,3R,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C24H33N3O5/c28-13-21-23-19(10-17(31-21)11-22(29)25-12-14-5-6-14)18-9-16(7-8-20(18)32-23)27-24(30)26-15-3-1-2-4-15/h7-9,14-15,17,19,21,23,28H,1-6,10-13H2,(H,25,29)(H2,26,27,30)/t17-,19+,21+,23-/m1/s1	ZRCRXWGBTMXJDJ-QXPQREGVSA-N	443.537	C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5CC5	C24H33N3O5				lincs	LSM-34453;	;formula	C24H33N3O5
chebi:67736				HippolideE		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(CO)=C/C[C@H]1OC(=O)C=C1CO	InChI=1S/C25H38O4/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-22(17-26)14-15-24-23(18-27)16-25(28)29-24/h8,10,12,14,16,24,26-27H,5-7,9,11,13,15,17-18H2,1-4H3/b20-10+,21-12+,22-14+/t24-/m1/s1	C25H38O4	402.56680	(2R)-3-(hydroxymethyl)-2-[(2E,6E,10E)-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]-2H-furan-5-one	ZPTKQNSPWUWKEN-QAXNIAIFSA-N		chebi:49193		pmid	21548579;	;formula	C25H38O4
chebi:48311				diclofenac(1-)		C14H10Cl2NO2	295.14014	DCOPUUMXTXDBNB-UHFFFAOYSA-M	InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1	[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl	{2-[(2,6-dichlorophenyl)amino]phenyl}acetate		chebi:35757		beilstein	3560933;	;formula	C14H10Cl2NO2
chebi:15444		chebi:18503	chebi:138	chebi:10809		(1->4)-alpha-D-glucan		(1,4-alpha-D-glucosyl)n-1	4-{(1,4)-alpha-D-glucosyl}(n-1)-D-glucose	(1,4-alpha-D-glucosyl)n	4-{(1,4)-alpha-D-Glucosyl}(n-1)-D-glucose	1,4-alpha-D-glucan	(1,4-alpha-D-glucosyl)n+1	1,4-alpha-D-Glucan	(C6H10O5)nH2O	(1,4-alpha-D-Glucosyl)n-1	(1,4-alpha-D-Glucosyl)n	(1,4-alpha-D-Glucosyl)n+1		chebi:22385		kegg	C00277;	;formula	(C6H10O5)nH2O
chebi:80917				dTDP-(3R)-amino-3,6-dideoxy-D-glucose		C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](N)[C@@H]1O	C16H27N3O14P2	InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11-,12-,13-,15-/m1/s1	547.34480	dTDP-3-amino-3,6-dideoxy-D-allose	KVYJLJOGNUNRJK-BVSJMFFESA-N				kegg	C17087;	;formula	C16H27N3O14P2
chebi:127599				1-cyclopentyl-3-[[(2S,3R,4S)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]urea		InChI=1S/C21H29N3O3/c25-13-18-19(14-6-2-1-3-7-14)17(24(18)20(26)15-10-11-15)12-22-21(27)23-16-8-4-5-9-16/h1-3,6-7,15-19,25H,4-5,8-13H2,(H2,22,23,27)/t17-,18-,19-/m1/s1	MIGUDSVICNUUNS-GUDVDZBRSA-N	371.474	C1CCC(C1)NC(=O)NC[C@@H]2[C@H]([C@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4	C21H29N3O3				lincs	LSM-39156;	;formula	C21H29N3O3
chebi:34694				Dicyclohexylamine		InChI=1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2	C12H23N	Dicyclohexylamine	N-Cyclohexylcyclohexanamine	C1CCC(CC1)NC1CCCCC1	XBPCUCUWBYBCDP-UHFFFAOYSA-N	181.318		chebi:17062		cas	101-83-7;	;kegg	C14686;	;formula	C12H23N
chebi:1927				4-Prenylresveratrol		C19H20O3	CC(C)=CCc1c(O)cc(\\C=C\\c2ccc(O)cc2)cc1O	InChI=1S/C19H20O3/c1-13(2)3-10-17-18(21)11-15(12-19(17)22)5-4-14-6-8-16(20)9-7-14/h3-9,11-12,20-22H,10H2,1-2H3/b5-4+	296.361	4-Prenylresveratrol	WWFOQQIWOKJBSJ-SNAWJCMRSA-N				cas	61517-87-1;	;kegg	C10285;	;knapsack	C00002901;	;formula	C19H20O3
chebi:15647		chebi:6421	chebi:25024	chebi:10933		leukotriene B4		(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid	(5S,12R,6Z,8E,10E,14Z)-5,12-dihydroxy-6,8,10,14-eicosatetraenoic acid	CCCCC\\C=C/C[C@@H](O)\\C=C\\C=C\\C=C/[C@@H](O)CCCC(O)=O	InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1	C20H32O4	336.46568	5,12-Hete	VNYSSYRCGWBHLG-AMOLWHMGSA-N	(S-(R*,S*-(E,Z,E,Z)))-5,12-Dihydroxy-6,8,10,14-eicosatetraenoic acid	5(S),12(R)-dihydroxy-6(Z),8(E),10(E),14(Z)-icosatetraenoic acid	5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid	Leukotriene B4	LTB4	5(S),12(R)-dihydroxy-6(Z),8(E),10(E),14(Z)-eicosatetraenoic acid	5,12-Dihete	(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyeicosa-6,8,10,14-tetraenoic acid		chebi:26208	chebi:15904	chebi:25029	chebi:24654	chebi:35972		wikipedia	Leukotriene_B4;	;kegg	C02165;	;hmdb	HMDB01085;	;formula	C20H32O4;	;lipid_maps_instance	LMFA03020001;	;cas	71160-24-2;	;pmid	20529300	20400503	6271967;	;reaxys	4235309
chebi:94940				N-(2-aminophenyl)-4-[[[(2S,3R)-10-[[cyclohexyl(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		QDRBVCQGVAHXBS-WTBTXGFSSA-N	641.801	C37H47N5O5	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO	InChI=1S/C37H47N5O5/c1-24-20-42(25(2)23-43)37(46)29-12-9-15-32(40-35(44)27-10-5-4-6-11-27)34(29)47-33(24)22-41(3)21-26-16-18-28(19-17-26)36(45)39-31-14-8-7-13-30(31)38/h7-9,12-19,24-25,27,33,43H,4-6,10-11,20-23,38H2,1-3H3,(H,39,45)(H,40,44)/t24-,25-,33-/m1/s1		chebi:22702		lincs	LSM-6159;	;formula	C37H47N5O5
chebi:25307				methylguanosine		methylguanosines		chebi:24458		formula	
chebi:71589				all-cis-icosa-8,11,14-trienoate		(8Z,11Z,14Z)-icosa-8,11,14-trienoate	305.47480	dihomo-gamma-linolenate	(8Z,11Z,14Z)-eicosatrienoate	(Z,Z,Z)-eicosa-8,11,14-trienoate	all-cis-8,11,14-icosatrienoate	C20H33O2	(Z,Z,Z)-icosa-8,11,14-trienoate	(8Z,11Z,14Z)-icosatrienoate	InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-	all-cis-8,11,14-eicosatrienoate	(8Z,11Z,14Z)-eicosa-8,11,14-trienoate	HOBAELRKJCKHQD-QNEBEIHSSA-M	CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC([O-])=O		chebi:76567	chebi:78072	chebi:59203	chebi:57560		formula	C20H33O2
chebi:82319				Dihydrosafrole		1,2-(Methylenedioxy)-4-propylbenzene	InChI=1S/C10H12O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h4-6H,2-3,7H2,1H3	164.20110	C10H12O2	CCCc1ccc2OCOc2c1	MYEIDJPOUKASEC-UHFFFAOYSA-N				cas	94-58-6;	;kegg	C19229;	;formula	C10H12O2
chebi:91524				6-(3,5-dimethyl-4-isoxazolyl)-N-[1-(2-furanyl)ethyl]-4-quinazolinamine		C19H18N4O2	CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N=CN=C3NC(C)C4=CC=CO4	RPNGDYZFSXTIPK-UHFFFAOYSA-N	InChI=1S/C19H18N4O2/c1-11(17-5-4-8-24-17)22-19-15-9-14(6-7-16(15)20-10-21-19)18-12(2)23-25-13(18)3/h4-11H,1-3H3,(H,20,21,22)	334.373				lincs	LSM-1311;	;formula	C19H18N4O2
chebi:111311				2-(4-methoxyphenyl)imino-4-(4-nitrophenyl)-4-oxobutanoic acid methyl ester		COC1=CC=C(C=C1)N=C(CC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)OC	GCMUNRPDMMKKTD-UHFFFAOYSA-N	356.330	InChI=1S/C18H16N2O6/c1-25-15-9-5-13(6-10-15)19-16(18(22)26-2)11-17(21)12-3-7-14(8-4-12)20(23)24/h3-10H,11H2,1-2H3	C18H16N2O6		chebi:76224		lincs	LSM-22767;	;formula	C18H16N2O6
chebi:2738				Anisotine		C20H19N3O3	349.384	FZKRWTVMKFSFSG-UHFFFAOYSA-N	InChI=1S/C20H19N3O3/c1-21-16-8-7-12(11-15(16)20(25)26-2)13-9-10-23-18(13)22-17-6-4-3-5-14(17)19(23)24/h3-8,11,13,21H,9-10H2,1-2H3	Anisotine	CNc1ccc(cc1C(=O)OC)C1CCn2c1nc1ccccc1c2=O				cas	16688-19-0;	;kegg	C10639;	;knapsack	C00002134;	;formula	C20H19N3O3
chebi:117355				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		441.478	C23H27N3O6	InChI=1S/C23H27N3O6/c1-30-13-22(29)26-14-5-6-19-17(8-14)18-9-16(31-20(12-27)23(18)32-19)10-21(28)25-11-15-4-2-3-7-24-15/h2-8,16,18,20,23,27H,9-13H2,1H3,(H,25,28)(H,26,29)/t16-,18+,20+,23-/m1/s1	CLWRRFDHWRUPJJ-MRKDIWJRSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=N4				lincs	LSM-28804;	;formula	C23H27N3O6
chebi:103225				2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		410.507	InChI=1S/C24H30N2O4/c1-15(16-7-5-4-6-8-16)25-23(28)13-18-12-20-19-11-17(26(2)3)9-10-21(19)30-24(20)22(14-27)29-18/h4-11,15,18,20,22,24,27H,12-14H2,1-3H3,(H,25,28)/t15-,18+,20+,22-,24-/m0/s1	LSNSUZUVRXFZLV-PSKGUGQPSA-N	C24H30N2O4	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)N(C)C				lincs	LSM-14569;	;formula	C24H30N2O4
chebi:82898				N-acylhexadecaphytosphingosine-1-phosphocholine		N-acylhexadeca-4-hydroxysphinganine-1-phosphocholine	C22H46N2O7PR	hexadecaphytosphingomyelin	hexadecaphytoceramide-1-phosphocholine	CCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	481.58360	N-acylhexadecaphytosphinganine-1-phosphocholine		chebi:64583		formula	C22H46N2O7PR
chebi:82362				N-Nitrosopyrrolidine		WNYADZVDBIBLJJ-UHFFFAOYSA-N	C4H8N2O	100.11910	O=NN1CCCC1	InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2				cas	930-55-2;	;kegg	C19285;	;formula	C4H8N2O
chebi:26343				prostaglandins G		98.09990	PGG	[*][C@H]1[C@@H]2C[C@@H](OO2)[C@@H]1[*]	C5H6O2R2		chebi:26333	chebi:25702		formula	C5H6O2R2
chebi:48473				methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate		methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate	InChI=1S/C19H16Cl2N2O2/c1-25-19(24)15(22)10-11-5-7-16-12(9-11)6-8-17(23-16)18-13(20)3-2-4-14(18)21/h2-9,15H,10,22H2,1H3	C19H16Cl2N2O2	AKNGOJVQCIPRMH-UHFFFAOYSA-N	375.24900	COC(=O)C(N)Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl	methyl 2-amino-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]propanoate		chebi:25248	chebi:23697	chebi:46874		patent	EP1870402;	;formula	C19H16Cl2N2O2
chebi:69934		chebi:7028		Murrayanine		9H-Carbazole-3-carboxaldehyde, 1-methoxy-	InChI=1S/C14H11NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-8,15H,1H3	FWNZQNAJETXQPP-UHFFFAOYSA-N	COc1cc(C=O)cc2c3ccccc3[nH]c12	Murrayanine	1-Methoxy-9H-carbazole-3-carboxaldehyde	C14H11NO2	225.24260				cas	723-97-7;	;kegg	C09228;	;knapsack	C00001753;	;pmid	21302964;	;formula	C14H11NO2
chebi:9517				Theasaponin		1233.348	Theasaponin	BWPGKXYWPBQBPV-MWQJAWBESA-N	C59H92O27	InChI=1S/C59H92O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50)42(41(73)43(83-53)48(74)75)82-51-40(72)38(70)37(69)30(19-60)80-51/h10-11,27-47,50-53,60-62,64-73H,12-23H2,1-9H3,(H,74,75)/b24-10-/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1	C\\C=C(\\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C				cas	11055-93-9;	;kegg	C08986;	;knapsack	C00003556;	;formula	C59H92O27
chebi:98604				N-[(1S,3R,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-4-fluorobenzenesulfonamide		RHYJRBPAXZYDBS-DFXUFIHISA-N	C29H29FN2O6S	InChI=1S/C29H29FN2O6S/c30-20-5-8-23(9-6-20)39(35,36)31-21-7-10-26-24(13-21)25-14-22(37-27(17-33)29(25)38-26)15-28(34)32-12-11-18-3-1-2-4-19(18)16-32/h1-10,13,22,25,27,29,31,33H,11-12,14-17H2/t22-,25-,27+,29+/m1/s1	552.616	C1CN(CC2=CC=CC=C21)C(=O)C[C@H]3C[C@H]4[C@@H]([C@@H](O3)CO)OC5=C4C=C(C=C5)NS(=O)(=O)C6=CC=C(C=C6)F				lincs	LSM-9983;	;formula	C29H29FN2O6S
chebi:68782				Duplicate chrysophanol		DBECWZVQGPGPSF-UHFFFAOYSA-N	266.33280	1,8-dihydroxy-l-methyl- anthraquinone	C15H22O4	InChI=1S/C15H22O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h7-13,16-17H,2-6H2,1H3	[H]OC1C([H])C([H])C([H])C2C1C(=O)C1C(O[H])C([H])C(C([H])C1C2=O)C([H])([H])[H]				chemspider	9793;	;pmid	12357398;	;formula	C15H22O4
chebi:101466				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	LPOPNFSKLDAMKV-VWKPWSFCSA-N	485.541	InChI=1S/C24H34F3N3O4/c1-15-12-30(10-9-24(25,26)27)16(2)14-34-20-8-7-18(28-22(31)17-5-6-17)11-19(20)23(32)29(3)13-21(15)33-4/h7-8,11,15-17,21H,5-6,9-10,12-14H2,1-4H3,(H,28,31)/t15-,16+,21-/m1/s1	C24H34F3N3O4		chebi:24995		lincs	LSM-12829;	;formula	C24H34F3N3O4
chebi:89065				PC(20:5(5Z,8Z,11Z,14Z,17Z)/P-18:1(11Z))		Phosphatidylcholine(20:5w3/18:1w7)	PC aa C38:6	C(C(COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)O/C=C\\CCCCCCCC/C=C\\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	WDNOQSUMHJTAOV-RAUWIWGKSA-N	PC(20:5/18:1)	InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25,27,31,33,38,41,45H,6-7,9,11-13,15,18,21,23-24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,27-25-,33-31-,41-38-	GPCho(20:5n3/18:1n7)	Lecithin	790.105	Phosphatidylcholine(38:6)	PC(20:5w3/18:1w7)	GPCho(20:5/18:1)	GPCho(20:5w3/18:1w7)	[2-({3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	GPCho(38:6)	Phosphatidylcholine(20:5n3/18:1n7)	C46H80NO7P	1-Eicosapentaenoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphocholine	PC(38:6)	Phosphatidylcholine(20:5/18:1)	PC(20:5n3/18:1n7)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08523;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H80NO7P;	;pmid	24023812
chebi:80420				Thiobenzamide S-oxide		InChI=1S/C7H7NOS/c8-7(10-9)6-4-2-1-3-5-6/h1-5H,8H2	C7H7NOS	NC(=S=O)c1ccccc1	GZEKDPVRFJUKQC-UHFFFAOYSA-N	153.20200				cas	20199-04-6;	;kegg	C16283;	;formula	C7H7NOS
chebi:8903				Roxburghine B		COC(=O)C1=CN2CCc3c([nH]c4ccccc34)[C@@]2(C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]12	InChI=1S/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3/t22-,24-,27-,31-/m1/s1	Roxburghine B	SHKMVIVFLHPOSB-TVRWTGHXSA-N	492.613	C31H32N4O2				cas	27932-46-3;	;kegg	C09237;	;knapsack	C00001765;	;formula	C31H32N4O2
chebi:38641				trimethylbenzene		trimethylbenzene	trimethyl benzene	methylxylene	C9H12	trimethylbenzenes				cas	25551-13-7;	;formula	C9H12
chebi:53170				HNK-1 carbohydrate		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]7O)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	C65H110N3O42SR	N-[(2S,3R,4E)-1-{[3-O-sulfo-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide		chebi:36640		kegg	G00390;	;formula	C65H110N3O42SR
chebi:96285				1-[[(2S,3S)-8-(2-cyclopropylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		442.552	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CC3)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	MNKHAAOLWRLKCW-XGHQBKJUSA-N	InChI=1S/C24H34N4O4/c1-15(2)26-24(31)27(5)13-21-16(3)12-28(17(4)14-29)23(30)20-10-19(9-8-18-6-7-18)11-25-22(20)32-21/h10-11,15-18,21,29H,6-7,12-14H2,1-5H3,(H,26,31)/t16-,17-,21+/m0/s1	C24H34N4O4		chebi:35618		lincs	LSM-7664;	;formula	C24H34N4O4
chebi:58269				2-amino-2-deoxy-D-gluconic acid zwitterion		195.17050	2-amino-2-deoxy-D-gluconate	C6H13NO6	InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1	UFYKDFXCZBTLOO-TXICZTDVSA-N	2-ammonio-2-deoxy-D-gluconate	[NH3+][C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O	2-azaniumyl-2-deoxy-D-gluconate				formula	C6H13NO6
chebi:55462				3,4-didehydropyranose		3,4-didehydropyranoses	C5O3R6				formula	C5O3R6
chebi:60473				5,10-methylenetetrahydrofolate polyglutamate macromolecule		C30H34N9O12	5,10-methylenetetrahydrofolate polyglutamate				formula	C30H34N9O12
chebi:75433				7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl]isoscoparin		InChI=1S/C34H42O20/c1-10-22(39)26(43)30(47)33(49-10)54-32-28(45)24(41)19(9-36)53-34(32)52-17-7-16-20(13(38)6-14(50-16)11-3-4-12(37)15(5-11)48-2)25(42)21(17)31-29(46)27(44)23(40)18(8-35)51-31/h3-7,10,18-19,22-24,26-37,39-47H,8-9H2,1-2H3/t10-,18+,19+,22-,23+,24+,26+,27-,28-,29+,30+,31-,32+,33-,34+/m0/s1	770.68530	COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2o1	C34H42O20	GWBIGWXRXKMAOA-TZEQDANNSA-N	(1S)-1,5-anhydro-1-[7-{[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol	isoscoparin 7-O-rhamnosylglucoside		chebi:25401		formula	C34H42O20
chebi:63841				4-methylzymosterol		398.66420	4-methyl-5alpha-cholesta-8,24-dien-3beta-ol	InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20?,22-,23+,24+,26+,27-,28+/m1/s1	4-methyl-5alpha-cholesta-8(9),24-dien-3beta-ol	C28H46O	[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C	4-methylzymosterol	FOUJWBXBKVVHCJ-UTTOWGKWSA-N		chebi:36836		formula	C28H46O
chebi:73972				(3S)-3-hydroxy-L-arginine		(3S)-Hydroxy-(2S)-arginine	N[C@@H]([C@@H](O)CCNC(N)=N)C(O)=O	C6H14N4O3	InChI=1S/C6H14N4O3/c7-4(5(12)13)3(11)1-2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3-,4-/m0/s1	(2S,3S)-Hydroxyarginine	190.20040	VIDUVSPOWYVZIC-IMJSIDKUSA-N	(2S,3S)-2-amino-5-carbamimidamido-3-hydroxypentanoic acid	beta-Hydroxyarginine		chebi:24658	chebi:35681		pdbechem	ZZU;	;kegg	C18473;	;formula	C6H14N4O3
chebi:121508				3-(3,5-dimethylphenyl)-1-[1-(7-methoxy-2-benzofuranyl)ethyl]-1-[3-(4-morpholinyl)propyl]thiourea		481.652	CC1=CC(=CC(=C1)NC(=S)N(CCCN2CCOCC2)C(C)C3=CC4=C(O3)C(=CC=C4)OC)C	InChI=1S/C27H35N3O3S/c1-19-15-20(2)17-23(16-19)28-27(34)30(10-6-9-29-11-13-32-14-12-29)21(3)25-18-22-7-5-8-24(31-4)26(22)33-25/h5,7-8,15-18,21H,6,9-14H2,1-4H3,(H,28,34)	OQZDZEQCHGFKHZ-UHFFFAOYSA-N	C27H35N3O3S				lincs	LSM-32951;	;formula	C27H35N3O3S
chebi:7937				Parsonsine		C23H37NO7	InChI=1S/C22H33NO8/c1-12(2)21(27)10-17(24)30-14(5)22(28,13(3)4)20(26)29-11-15-6-8-23-9-7-16(18(15)23)31-19(21)25/h6,12-14,16,18,27-28H,7-11H2,1-5H3/t14-,16-,18-,21+,22+/m1/s1	Parsonsine	439.500	CC(C)[C@@]1(O)CC(=O)O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23	MPPSDVYCCOJJIB-QCNRXRGQSA-N		chebi:25106		cas	72213-98-0;	;kegg	C10357;	;knapsack	C00002104;	;formula	C23H37NO7
chebi:102023				LSM-13384		InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21+,22-,23-/m0/s1	C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC	C25H35N3O6	YDHXSWOLXDIZHC-RETDLFGGSA-N	473.563		chebi:24995		lincs	LSM-13384;	;formula	C25H35N3O6
chebi:86294				N-acyl-(4E,8E,10E)-sphinga-4,8,10-trienine		N-acyl-(4E,8E,10E)-sphingatrienine	(4E,8E,10E)-sphinga-4,8,10-trienine ceramide	CCCCCCC\\C=C\\C=C\\CC\\C=C\\[C@@H](O)[C@H](CO)NC([*])=O	C19H32NO3R		chebi:17761		metacyc	Sphing-4-8-10-trienine-ceramides;	;formula	C19H32NO3R
chebi:85216				N-acyllysophosphatidylethanolamine(1-)		1-acyl-sn-glycero-3-phospho-(N-acyl)-ethanolamine	N,1-diacyl-sn-glycero-3-phosphoethanolamine(1-)	C7H11NO8PR2	O[C@H](COC([*])=O)COP([O-])(=O)OCCNC([*])=O		chebi:62643		formula	C7H11NO8PR2
chebi:127768				1-[(2R,3R,4R)-2-[(cyclobutylmethylamino)methyl]-4-(hydroxymethyl)-3-phenyl-1-azetidinyl]-2-(3-pyridinyl)ethanone		SGKWCGWZPXXLRV-QNWVGRARSA-N	C23H29N3O2	InChI=1S/C23H29N3O2/c27-16-21-23(19-9-2-1-3-10-19)20(15-25-13-17-6-4-7-17)26(21)22(28)12-18-8-5-11-24-14-18/h1-3,5,8-11,14,17,20-21,23,25,27H,4,6-7,12-13,15-16H2/t20-,21-,23+/m0/s1	C1CC(C1)CNC[C@H]2[C@H]([C@@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4	379.496				lincs	LSM-39325;	;formula	C23H29N3O2
chebi:128493				(6S,7S,8S)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		COCC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4	C21H24N2O4	InChI=1S/C21H24N2O4/c1-27-13-20(26)22-10-17-21(18(12-24)23(17)19(25)11-22)16-8-6-15(7-9-16)5-4-14-2-3-14/h6-9,14,17-18,21,24H,2-3,10-13H2,1H3/t17-,18-,21+/m1/s1	KVDPTJOHHVUPNF-OPYAIIAOSA-N	368.427				lincs	LSM-40047;	;formula	C21H24N2O4
chebi:104805				1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C	GMYAYTAKTSTYEI-SOLZYKTISA-N	C31H43F3N4O5	608.693	InChI=1S/C31H43F3N4O5/c1-20-17-38(21(2)19-39)29(40)26-16-25(36-30(41)35-24-11-9-23(10-12-24)31(32,33)34)13-14-27(26)43-22(3)8-6-7-15-42-28(20)18-37(4)5/h9-14,16,20-22,28,39H,6-8,15,17-19H2,1-5H3,(H2,35,36,41)/t20-,21-,22-,28-/m1/s1		chebi:24995		lincs	LSM-16168;	;formula	C31H43F3N4O5
chebi:63613		chebi:7546		nevirapine		NEV	C15H14N4O	nevirapine	11-cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one	11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one	NVP	Viramune	266.29790	NQDJXKOVJZTUJA-UHFFFAOYSA-N	Nevirapine	Cc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12	InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)				wikipedia	Nevirapine;	;pdbechem	NVP;	;kegg	D00435	C07263;	;formula	C15H14N4O;	;cas	129618-40-2;	;drugbank	DB00238;	;reaxys	4757598;	;lincs	LSM-5336;	;pmid	1712395	25017682
chebi:112058				N-[(5S,6S,9S)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C25H39N3O6S	509.661	InChI=1S/C25H39N3O6S/c1-17-14-28(24(29)19-9-7-6-8-10-19)18(2)16-34-22-13-20(26-35(5,31)32)11-12-21(22)25(30)27(3)15-23(17)33-4/h11-13,17-19,23,26H,6-10,14-16H2,1-5H3/t17-,18-,23+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCCC3	JGDPUHQSCGHVAS-IUKKYPGJSA-N		chebi:24995		lincs	LSM-23471;	;formula	C25H39N3O6S
chebi:65542				Norcaesalpinin A		(1R,2S,4aR,6aR,11aS,11bS)-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-1,2-diyl diacetate	C23H30O7	InChI=1S/C23H30O7/c1-12(24)29-18-11-21(3,4)23(27)8-6-14-16(22(23,5)20(18)30-13(2)25)10-17-15(19(14)26)7-9-28-17/h7,9,14,16,18,20,27H,6,8,10-11H2,1-5H3/t14-,16+,18+,20+,22+,23-/m1/s1	418.48010	[H][C@@]12CC[C@@]3(O)C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)[C@@]1([H])Cc1occc1C2=O	[(1R,2S,4aR,6aR,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate	SOBRISMVUYEESV-XCTTXMKUSA-N				pmid	15921414;	;formula	C23H30O7
chebi:109154				(5-methoxy-3-benzofuranyl)-phenylmethanone		COC1=CC2=C(C=C1)OC=C2C(=O)C3=CC=CC=C3	WBIYZPQWXHJJEE-UHFFFAOYSA-N	InChI=1S/C16H12O3/c1-18-12-7-8-15-13(9-12)14(10-19-15)16(17)11-5-3-2-4-6-11/h2-10H,1H3	C16H12O3	252.265		chebi:76224		lincs	LSM-20551;	;formula	C16H12O3
chebi:102884				2-[(2S,5R,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		YLLZUOSUTCBCJJ-OBUJGBQQSA-N	InChI=1S/C22H27FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-9,12,15,18,20-21,25-26H,10-11,13-14H2,1H3,(H,24,27)/t15-,18+,20-,21+/m1/s1	450.526	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	C22H27FN2O5S				lincs	LSM-14230;	;formula	C22H27FN2O5S
chebi:130703				[(1S,2aS,8bS)-1-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-4-ylmethanone		DVWAPASGEQQCHP-SMIHKQSGSA-N	415.485	C25H25N3O3	COC1=CC=CC(=C1)CN2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@H]2CO)C(=O)C5=CC=NC=C5	InChI=1S/C25H25N3O3/c1-31-19-6-4-5-17(13-19)14-27-22-15-28(25(30)18-9-11-26-12-10-18)21-8-3-2-7-20(21)24(22)23(27)16-29/h2-13,22-24,29H,14-16H2,1H3/t22-,23-,24+/m1/s1				lincs	LSM-42252;	;formula	C25H25N3O3
chebi:70017				asperamide B		(2R,3E)-N-[(2S,3R,4E,8E)-1-(beta-D-glucopyranosyloxy)-3-hydroxy-9-methylicosa-4,8-dien-2-yl]-2-hydroxyhexadec-3-enamide	URILDRUQSTUFPC-DDSPGNMTSA-N	InChI=1S/C43H79NO9/c1-4-6-8-10-12-14-15-16-18-20-22-26-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-23-25-29-34(3)28-24-21-19-17-13-11-9-7-5-2/h26-27,29-31,35-41,43,45-50H,4-25,28,32-33H2,1-3H3,(H,44,51)/b30-27+,31-26+,34-29+/t35-,36+,37+,38+,39+,40-,41+,43+/m0/s1	754.08870	C43H79NO9	CCCCCCCCCCCC\\C=C\\[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CC\\C=C(/C)CCCCCCCCCCC		chebi:83264	chebi:22798		chemspider	27023099;	;pmid	24111801	23995283	21226488;	;formula	C43H79NO9;	;reaxys	21312871
chebi:5691				Hexachloro-1,3-butadiene		C4Cl6	Hexachloro-1,3-butadiene	RWNKSTSCBHKHTB-UHFFFAOYSA-N	InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10	ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl	Hexachlorobutadiene	260.761	HCBD				cas	87-68-3;	;kegg	C11091;	;formula	C4Cl6
chebi:71653				versicolorone tricyclic form		HORUZDQRRJSTED-UHFFFAOYSA-N	386.35210	C20H18O8	1,3,6,8-tetrahydroxy-2-(1-hydroxy-5-oxohexan-2-yl)-9,10-anthraquinone	versicolorone anthraquinone form	InChI=1S/C20H18O8/c1-8(22)2-3-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3	CC(=O)CCC(CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O	versicolorone		chebi:37496	chebi:71654		pmid	15933021	19211038	12513978;	;formula	C20H18O8;	;metacyc	CPD-10169
chebi:49046				(+)-germacrene D		GAIBLDCXCZKKJE-RGZOGPIRSA-N	InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m1/s1	C15H24	(+)-germacrene D	(1E,5E,7betaH)-germacra-1(10),4(15),5-triene	CC(C)[C@H]1CC\\C(C)=C\\CCC(=C)\\C=C\\1	(1E,6E,8R)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene	204.35106		chebi:49045		beilstein	2501619	3539051;	;formula	C15H24
chebi:70426				(+)-buxafuranamide		[H][C@@]12C[C@]3([H])C(C[C@]4(O)C=C[C@H](NC(=O)c5ccccc5)[C@@](C)(CO1)[C@]24[H])=CC[C@]1(C)[C@@]([H])([C@H](C)N(C)C)[C@@H](C[C@@]31C)OC(C)=O	VCPJZJYGJJULKC-RRWISKKNSA-N	C35H48N2O5	576.76600	InChI=1S/C35H48N2O5/c1-21(37(6)7)29-27(42-22(2)38)19-34(5)25-17-26-30-32(3,20-41-26)28(36-31(39)23-11-9-8-10-12-23)14-16-35(30,40)18-24(25)13-15-33(29,34)4/h8-14,16,21,25-30,40H,15,17-20H2,1-7H3,(H,36,39)/t21-,25+,26-,27+,28-,29-,30-,32+,33+,34-,35+/m0/s1				chemidplus	0123871272;	;pmid	20954721;	;formula	C35H48N2O5
chebi:89135				PI(20:3(5Z,8Z,11Z)/18:1(9Z))		1-(5Z,8Z,11Z-Eicosatrienoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(20:3n9/18:1n9)	PI(20:3w9/18:1w9)	UOVCVWSVYQEFSC-UZMCJGOOSA-N	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])(O)=O	PI(20:3n9/18:1n9)	Phosphatidylinositol(38:4)	PI(38:4)	PIno(20:3/18:1)	C47H83O13P	887.130	Phosphatidylinositol(20:3n9/18:1n9)	InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h17-19,21-23,27,29,39,42-47,50-54H,3-16,20,24-26,28,30-38H2,1-2H3,(H,55,56)/b19-17-,21-18-,23-22-,29-27-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	1-Meadoyl-2-oleoyl-sn-glycero-3-phosphoinositol	PI(20:3/18:1)	Phosphatidylinositol(20:3w9/18:1w9)	PIno(38:4)	Phosphatidylinositol(20:3/18:1)	PIno(20:3w9/18:1w9)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09882;	;metacyc	Phosphatidylinositols;	;formula	C47H83O13P;	;pmid	20671299
chebi:129161				(6S,7R,8R)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		417.501	C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5	InChI=1S/C25H27N3O3/c29-16-22-25(20-9-7-19(8-10-20)18-5-1-2-6-18)21-14-27(15-24(31)28(21)22)23(30)12-17-4-3-11-26-13-17/h3-5,7-11,13,21-22,25,29H,1-2,6,12,14-16H2/t21-,22+,25-/m1/s1	C25H27N3O3	XHCHUQOIHADEEW-OTNCWRBYSA-N				lincs	LSM-40712;	;formula	C25H27N3O3
chebi:102990				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide		C25H30N4O4	C1CN(CCC1CC2=CC=CC=C2)C(=O)C[C@@H]3C=C[C@@H]([C@@H](O3)CO)NC(=O)C4=NC=CN=C4	InChI=1S/C25H30N4O4/c30-17-23-21(28-25(32)22-16-26-10-11-27-22)7-6-20(33-23)15-24(31)29-12-8-19(9-13-29)14-18-4-2-1-3-5-18/h1-7,10-11,16,19-21,23,30H,8-9,12-15,17H2,(H,28,32)/t20-,21-,23-/m0/s1	USGDOGGJJOICMT-FUDKSRODSA-N	450.531				lincs	LSM-14336;	;formula	C25H30N4O4
chebi:116913				[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(2-phenylethyl)-4-piperidinyl]methanol		C1CN(CCC1(CCC2=CC=CC=C2)CO)CC3=CC4=NSN=C4C=C3	InChI=1S/C21H25N3OS/c25-16-21(9-8-17-4-2-1-3-5-17)10-12-24(13-11-21)15-18-6-7-19-20(14-18)23-26-22-19/h1-7,14,25H,8-13,15-16H2	AAPWYRYSSYTARU-UHFFFAOYSA-N	367.510	C21H25N3OS				lincs	LSM-28364;	;formula	C21H25N3OS
chebi:85039				alpha-Neup5Gc-(2->6)-beta-D-Galp-(1->4)-beta-D-Glcp		(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	C23H39NO19	InChI=1S/C23H39NO19/c1-6(27)24-11-7(28)2-23(22(37)38,43-19(11)12(30)8(29)3-25)39-5-10-13(31)14(32)17(35)21(41-10)42-18-9(4-26)40-20(36)16(34)15(18)33/h7-21,25-26,28-36H,2-5H2,1H3,(H,24,27)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19+,20+,21-,23+/m0/s1	633.55110	6'-Sialyllactose	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	TYALNJQZQRNQNQ-JLYOMPFMSA-N				hmdb	HMDB06569;	;formula	C23H39NO19
chebi:59306				alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo		3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	C32H50O29	Kdoalpha2-4Kdoalpha2-8Kdoalpha2-4Kdoalpha	SKGRFALHFGFSIL-AGBXRWQGSA-N	InChI=1S/C32H50O29/c33-5-11(38)21-17(42)9(36)1-32(60-21,28(52)53)57-16-4-30(26(48)49,59-23(20(16)45)13(40)7-35)55-8-14(41)24-18(43)10(37)2-31(61-24,27(50)51)56-15-3-29(54,25(46)47)58-22(19(15)44)12(39)6-34/h9-24,33-45,54H,1-8H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,29-,30-,31-,32-/m1/s1	898.72200	[H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO				pmid	11061033;	;formula	C32H50O29
chebi:101366				LSM-12730		InChI=1S/C25H31FN4O5/c1-14(2)28-25(34)30-20-12-29-19(8-7-17(24(29)33)15-5-4-6-16(26)11-15)22(30)21(18(20)13-31)23(32)27-9-10-35-3/h4-8,11,14,18,20-22,31H,9-10,12-13H2,1-3H3,(H,27,32)(H,28,34)/t18-,20-,21+,22+/m1/s1	CC(C)NC(=O)N1[C@@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)F)[C@H]1[C@H]([C@@H]2CO)C(=O)NCCOC	RKZCTJVPZQLRIW-YJMBLLCNSA-N	C25H31FN4O5	486.537				lincs	LSM-12730;	;formula	C25H31FN4O5
chebi:107510				2-methoxy-N-(2-pyridinyl)benzamide		FHPWTYWEPNEAQY-UHFFFAOYSA-N	InChI=1S/C13H12N2O2/c1-17-11-7-3-2-6-10(11)13(16)15-12-8-4-5-9-14-12/h2-9H,1H3,(H,14,15,16)	228.247	C13H12N2O2	COC1=CC=CC=C1C(=O)NC2=CC=CC=N2		chebi:22702		lincs	LSM-18866;	;formula	C13H12N2O2
chebi:17130		chebi:19116	chebi:707	chebi:11307		10-oxocapric acid		sebacaldehydic acid	9-formylpelargonic acid	10-oxodecanoic acid	omega-oxocapric acid	InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)	186.24812	FYURGFQVSMALOD-UHFFFAOYSA-N	9-aldehydononanoic acid	C10H18O3	sebacic semialdehyde	9-formylnonanoic acid	omega-oxodecanoic acid	[H]C(=O)CCCCCCCCC(O)=O		chebi:76328	chebi:26643	chebi:59554	chebi:35871		beilstein	1766800;	;cas	5578-80-3;	;kegg	C02217;	;formula	C10H18O3;	;lipid_maps_instance	LMFA01060078
chebi:127335				1-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-methoxyphenyl)urea		590.668	QWIQMHSQTXUQBK-WURXVLGASA-N	InChI=1S/C32H38N4O7/c1-20-15-36(21(2)18-37)31(38)25-6-5-7-26(34-32(39)33-23-9-11-24(40-4)12-10-23)30(25)43-29(20)17-35(3)16-22-8-13-27-28(14-22)42-19-41-27/h5-14,20-21,29,37H,15-19H2,1-4H3,(H2,33,34,39)/t20-,21-,29-/m0/s1	C32H38N4O7	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO				lincs	LSM-38894;	;formula	C32H38N4O7
chebi:112687				N-[[3-(4-fluorophenyl)-1-phenyl-4-pyrazolyl]methyl]-1-phenylmethanamine		C23H20FN3	RRZJGAZTGINHFZ-UHFFFAOYSA-N	357.424	C1=CC=C(C=C1)CNCC2=CN(N=C2C3=CC=C(C=C3)F)C4=CC=CC=C4	InChI=1S/C23H20FN3/c24-21-13-11-19(12-14-21)23-20(16-25-15-18-7-3-1-4-8-18)17-27(26-23)22-9-5-2-6-10-22/h1-14,17,25H,15-16H2				lincs	LSM-24097;	;formula	C23H20FN3
chebi:88035				ketomycolate type-1 (X')		(Z,Z)-dicyclopropyl-oxomycolate	0.0	(CH2)l.(CH2)m.(CH2)n.(CH2)p.(CH2)q.C14H21O4		chebi:25436		pmid	12055308;	;formula	(CH2)l.(CH2)m.(CH2)n.(CH2)p.(CH2)q.C14H21O4
chebi:132884				N-propionyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide		O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]2O)O)CO)CO)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O)NC(CCC)=O	beta-D-GalNC(O)Et-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	beta-D-GalpNC(O)Et-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	882.023	N-[(2S,3R,4E)-1-{[2-deoxy-2-propionamido-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	asialo GM2-N-propionylated	N-propionyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	C41H73N2O18R		chebi:36508		pmid	512581;	;formula	C41H73N2O18R
chebi:89501				PC(24:1(15Z)/18:3(9Z,12Z,15Z))		866.243	Lecithin	GPCho(24:1/18:3)	PC aa C42:4	PC(24:1n9/18:3n3)	Phosphatidylcholine(42:4)	GPCho(42:4)	C50H92NO8P	PC(24:1w9/18:3w3)	GPCho(24:1w9/18:3w3)	trimethyl(2-{[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)azanium	OENQWPYNVSKSGJ-XRNMTXJFSA-N	PC(24:1/18:3)	Phosphatidylcholine(24:1w9/18:3w3)	PC(42:4)	Phosphatidylcholine(24:1n9/18:3n3)	1-Nervonoyl-2-a-linolenoyl-sn-glycero-3-phosphocholine	GPCho(24:1n9/18:3n3)	Phosphatidylcholine(24:1/18:3)	InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-22,28,48H,6-8,10,12-14,16,18-19,23-27,29-47H2,1-5H3/b11-9-,17-15-,22-20-,28-21-/t48-/m1/s1	1-Nervonoyl-2-alpha-linolenoyl-sn-glycero-3-phosphocholine	C([C@@](COC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08798;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H92NO8P;	;pmid	24023812
chebi:96007				4-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile		490.638	C29H38N4O3	GKYOEOUZTXHXGV-BUEREQSYSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	InChI=1S/C29H38N4O3/c1-20-16-33(21(2)19-34)29(35)26-13-25(24-11-9-22(14-30)10-12-24)15-31-28(26)36-27(20)18-32(3)17-23-7-5-4-6-8-23/h9-13,15,20-21,23,27,34H,4-8,16-19H2,1-3H3/t20-,21+,27+/m1/s1				lincs	LSM-7386;	;formula	C29H38N4O3
chebi:133848				6,8-difluoro-4-methylumbelliferyl phosphate		DZANYXOTJVLAEE-UHFFFAOYSA-N	C10H7F2O6P	C1(=C(C(=CC2=C1OC(C=C2C)=O)F)OP(O)(O)=O)F	292.130	InChI=1S/C10H7F2O6P/c1-4-2-7(13)17-9-5(4)3-6(11)10(8(9)12)18-19(14,15)16/h2-3H,1H3,(H2,14,15,16)				cas	214491-43-7;	;pmid	15155950;	;formula	C10H7F2O6P
chebi:109766				(7-methoxy-2-benzofuranyl)-(4-nitrophenyl)methanone		C16H11NO5	297.263	InChI=1S/C16H11NO5/c1-21-13-4-2-3-11-9-14(22-16(11)13)15(18)10-5-7-12(8-6-10)17(19)20/h2-9H,1H3	IPXKWWPMUVBBCM-UHFFFAOYSA-N	COC1=CC=CC2=C1OC(=C2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]		chebi:76224		lincs	LSM-21194;	;formula	C16H11NO5
chebi:17302		chebi:7972	chebi:14746	chebi:25873		pentadecanal		[H]C(=O)CCCCCCCCCCCCCC	226.39810	InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3	1-pentadecanal	Pentadecanal	pentadecanal	XGQJZNCFDLXSIJ-UHFFFAOYSA-N	C15H30O	n-pentadecanal		chebi:84587	chebi:17176		cas	2765-11-9;	;kegg	C01948;	;hmdb	HMDB31078;	;formula	C15H30O;	;lipid_maps_instance	LMFA06000083;	;beilstein	1706171;	;pmid	22136358	23513740;	;reaxys	1706171
chebi:103189				2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		410.507	LSNSUZUVRXFZLV-MOXAOEEZSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)N(C)C	C24H30N2O4	InChI=1S/C24H30N2O4/c1-15(16-7-5-4-6-8-16)25-23(28)13-18-12-20-19-11-17(26(2)3)9-10-21(19)30-24(20)22(14-27)29-18/h4-11,15,18,20,22,24,27H,12-14H2,1-3H3,(H,25,28)/t15-,18+,20+,22-,24-/m1/s1				lincs	LSM-14534;	;formula	C24H30N2O4
chebi:130908				[(8S,9S,10R)-9-[4-(4-fluorophenyl)phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		DFXXWLCMZUFDSQ-FSSWDIPSSA-N	CN1CCCCN2[C@H](C1)[C@@H]([C@@H]2CO)C3=CC=C(C=C3)C4=CC=C(C=C4)F	354.462	C22H27FN2O	InChI=1S/C22H27FN2O/c1-24-12-2-3-13-25-20(14-24)22(21(25)15-26)18-6-4-16(5-7-18)17-8-10-19(23)11-9-17/h4-11,20-22,26H,2-3,12-15H2,1H3/t20-,21+,22+/m1/s1				lincs	LSM-42457;	;formula	C22H27FN2O
chebi:47444				6-\{4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl\}-9H-purine		C22H20ClN5	389.88060	6-{4-[4-(4-CHLOROPHENYL)PIPERIDIN-4-YL]PHENYL}-9H-PURINE	6-{4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl}-9H-purine	HPWBHQIUIBFTQC-UHFFFAOYSA-N	[H]N1C([H])([H])C([H])([H])C(c2c([H])c([H])c(Cl)c([H])c2[H])(c2c([H])c([H])c(c([H])c2[H])-c2nc([H])nc3n([H])c([H])nc23)C([H])([H])C1([H])[H]	InChI=1S/C22H20ClN5/c23-18-7-5-17(6-8-18)22(9-11-24-12-10-22)16-3-1-15(2-4-16)19-20-21(27-13-25-19)28-14-26-20/h1-8,13-14,24H,9-12H2,(H,25,26,27,28)				pdbechem	GVK;	;formula	C22H20ClN5
chebi:58526		chebi:59510		gibberellin A20(1-)		C19H23O5	InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16-,17+,18+,19-/m1/s1	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)CCC[C@@]21OC3=O	OXFPYCSNYOFUCH-KQBHUUJHSA-M	(1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylate	gibberellin A20	331.38290	7alpha-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate		chebi:59139		formula	C19H23O5
chebi:131229				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(3-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(4-morpholinyl)propyl]acetamide		541.660	C25H39N3O8S	InChI=1S/C25H39N3O8S/c1-33-20-4-2-5-22(14-20)37(31,32)28-16-19(29)17-35-18-24-23(28)7-6-21(36-24)15-25(30)26-8-3-9-27-10-12-34-13-11-27/h2,4-5,14,19,21,23-24,29H,3,6-13,15-18H2,1H3,(H,26,30)/t19-,21-,23-,24+/m0/s1	COC1=CC(=CC=C1)S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)NCCCN4CCOCC4)O	KOAYSPOFMXWQDS-RXOYHEDQSA-N		chebi:35358		lincs	LSM-13872;	;formula	C25H39N3O8S
chebi:94305				(2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-N'-hydroxy-2-[3-(3-methyl-4-phenylphenyl)propyl]butanediamide		JJHRUUKMPWUYIB-HVOSOHGQSA-N	CC1=C(C=CC(=C1)CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)C2=CC=CC=C2)C(C)(C)C)C3=CC=CC=C3	557.724	InChI=1S/C34H43N3O4/c1-23-21-25(19-20-29(23)27-16-10-7-11-17-27)13-12-18-28(22-30(38)37-41)32(39)36-31(34(3,4)5)33(40)35-24(2)26-14-8-6-9-15-26/h6-11,14-17,19-21,24,28,31,41H,12-13,18,22H2,1-5H3,(H,35,40)(H,36,39)(H,37,38)/t24-,28-,31-/m1/s1	C34H43N3O4		chebi:51569		lincs	LSM-4940;	;formula	C34H43N3O4
chebi:15698		chebi:19240	chebi:4407	chebi:41430	chebi:41417	chebi:41806		2'-deoxycytidine		CKTSBUTUHBMZGZ-SHYZEUOFSA-N	Deoxycytidine	C9H13N3O4	4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2(1H)-one	2'-deoxycytidine	dCYD	Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1	dC	2'-DEOXYCYTIDINE	227.21720	2'-Deoxycytidine	InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1		chebi:19255		wikipedia	Deoxycytidine;	;pdbechem	DCZ;	;kegg	C00881;	;formula	C9H13N3O4;	;beilstein	87567;	;metacyc	DEOXYCYTIDINE;	;reaxys	87567;	;cas	951-77-9;	;hmdb	HMDB00014;	;gmelin	1321747;	;drugbank	DB02594;	;pmid	15778433
chebi:97035				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid (4-methylphenyl) ester		473.566	C24H35N5O5	VOGIWUFDXLFNKS-CNNODRBYSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)N=N2)[C@@H](C)CO	InChI=1S/C24H35N5O5/c1-17-7-9-21(10-8-17)34-24(32)27(4)14-22-18(2)12-29(19(3)15-30)23(31)6-5-11-28-13-20(16-33-22)25-26-28/h7-10,13,18-19,22,30H,5-6,11-12,14-16H2,1-4H3/t18-,19-,22+/m0/s1		chebi:24995		lincs	LSM-8414;	;formula	C24H35N5O5
chebi:109179				4-[2-[(2-ethoxy-2-oxoethyl)thio]-4-oxo-3-thieno[3,2-d]pyrimidinyl]-1-piperidinecarboxylic acid ethyl ester		JPHZZDRNXQZZMP-UHFFFAOYSA-N	CCOC(=O)CSC1=NC2=C(C(=O)N1C3CCN(CC3)C(=O)OCC)SC=C2	InChI=1S/C18H23N3O5S2/c1-3-25-14(22)11-28-17-19-13-7-10-27-15(13)16(23)21(17)12-5-8-20(9-6-12)18(24)26-4-2/h7,10,12H,3-6,8-9,11H2,1-2H3	C18H23N3O5S2	425.525				lincs	LSM-20576;	;formula	C18H23N3O5S2
chebi:51230				bimatoprost		bimatoprostum	CCNC(=O)CCC\\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\\C=C\\[C@@H](O)CCc1ccccc1	bimatoprost	(5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl}-N-ethylhept-5-enamide	415.56562	AQOKCDNYWBIDND-FTOWTWDKSA-N	(Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((1E,3S)-3-hydroxy-5-phenyl-1-pentenyl)cyclopentyl)-N-ethyl-5-heptenamide	C25H37NO4	InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1		chebi:29347		cas	155206-00-1;	;drugbank	DB00905;	;kegg	D02724;	;formula	C25H37NO4
chebi:49069				4-phospho-D-threonic acid		ZCZXOHUILRHRQJ-GBXIJSLDSA-N	C4H9O8P	216.08322	InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3+/m1/s1	O[C@H](COP(O)(O)=O)[C@H](O)C(O)=O	(2S,3R)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid	4-O-phosphono-D-threonic acid		chebi:49064		beilstein	10165248;	;formula	C4H9O8P
chebi:108109				2-[(2-methyl-4-benzofuro[3,2-d]pyrimidinyl)thio]-N-(2-phenylethyl)acetamide		377.461	C21H19N3O2S	InChI=1S/C21H19N3O2S/c1-14-23-19-16-9-5-6-10-17(16)26-20(19)21(24-14)27-13-18(25)22-12-11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,22,25)	LAQIBEHWRBFZQH-UHFFFAOYSA-N	CC1=NC2=C(C(=N1)SCC(=O)NCCC3=CC=CC=C3)OC4=CC=CC=C42				lincs	LSM-19486;	;formula	C21H19N3O2S
chebi:30797		chebi:423	chebi:18785		(S)-malic acid		L-Malic acid	S-2-Hydroxybutanedioic acid	Malate	C4H6O5	Malic acid	InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1	O[C@@H](CC(O)=O)C(O)=O	BJEPYKJPYRNKOW-REOHCLBHSA-N	L-malic acid	(2S)-2-hydroxybutanedioic acid	(-)-L-malic acid	L-Apple acid	134.08744	(S)-(-)-Hydroxysuccinic acid	L-2-Hydroxybutanedioic acid		chebi:6650		beilstein	1723541;	;pdbechem	LMR;	;kegg	C00149;	;hmdb	HMDB00156;	;formula	C4H6O5;	;cas	97-67-6;	;metacyc	MAL;	;pmid	22452826;	;knapsack	C00001192;	;reaxys	1723541
chebi:118381				2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid		272.298	C12H20N2O5	InChI=1S/C12H20N2O5/c1-7(2)13-12(18)14-9-4-3-8(5-11(16)17)19-10(9)6-15/h3-4,7-10,15H,5-6H2,1-2H3,(H,16,17)(H2,13,14,18)/t8-,9-,10+/m0/s1	YHTHTGTWYCQHDQ-LPEHRKFASA-N	CC(C)NC(=O)N[C@H]1C=C[C@H](O[C@@H]1CO)CC(=O)O				lincs	LSM-29830;	;formula	C12H20N2O5
chebi:72419				lysophosphatidylserine 24:2(1-)		Lyso-PS(24:2)	C30H55NO9P	LPS(24:2)	lysophosphatidylserine(24:2)	604.7358	LPS 24:2	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68497		formula	C30H55NO9P
chebi:111051				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C32H47N5O6	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	597.747	InChI=1S/C32H47N5O6/c1-21(2)34-32(41)36(6)19-29-22(3)18-37(23(4)20-38)31(40)27-17-26(35-30(39)25-12-14-33-15-13-25)10-11-28(27)43-24(5)9-7-8-16-42-29/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H,34,41)(H,35,39)/t22-,23-,24-,29+/m1/s1	SEDRIVHSDUVLLE-XTGAJNFRSA-N		chebi:24995		lincs	LSM-22494;	;formula	C32H47N5O6
chebi:128176				1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-1-propanone		360.450	CCC(=O)N1CC[C@@H]2[C@H]1C3=C(C=CC(=C3)C#CC4=CC=CC=C4)N[C@@H]2CO	InChI=1S/C23H24N2O2/c1-2-22(27)25-13-12-18-21(15-26)24-20-11-10-17(14-19(20)23(18)25)9-8-16-6-4-3-5-7-16/h3-7,10-11,14,18,21,23-24,26H,2,12-13,15H2,1H3/t18-,21+,23-/m0/s1	C23H24N2O2	IFUKARKVVLQZDE-ZEYPLWLESA-N				lincs	LSM-39731;	;formula	C23H24N2O2
chebi:100648				LSM-12022		InChI=1S/C34H39N3O4/c1-23-19-37(24(2)21-38)34(40)33-32(28-16-10-11-17-29(28)36(33)4)27-15-9-8-14-26(27)22-41-30(23)20-35(3)31(39)18-25-12-6-5-7-13-25/h5-17,23-24,30,38H,18-22H2,1-4H3/t23-,24-,30-/m0/s1	C34H39N3O4	BENJSVFNXVDSQO-JYUFKMNQSA-N	553.692	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CC4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-12022;	;formula	C34H39N3O4
chebi:121971				2-methoxy-N-(4-methylphenyl)-4-(methylthio)benzamide		CC1=CC=C(C=C1)NC(=O)C2=C(C=C(C=C2)SC)OC	287.378	SZMZDGRRUAMHNH-UHFFFAOYSA-N	InChI=1S/C16H17NO2S/c1-11-4-6-12(7-5-11)17-16(18)14-9-8-13(20-3)10-15(14)19-2/h4-10H,1-3H3,(H,17,18)	C16H17NO2S		chebi:22702		lincs	LSM-33414;	;formula	C16H17NO2S
chebi:53581				cetyltrimethylammonium chloride		hexadecyl(trimethyl)ammonium chloride	Arquad 16-50	319.99600	C19H42ClN	Trimethylhexadecylammonium chloride	Palmityltrimethylammonium chloride	N,N,N-trimethylhexadecan-1-aminium chloride	CTAC	[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)C	Cetrimonium chloride	InChI=1S/C19H42N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1	WOWHHFRSBJGXCM-UHFFFAOYSA-M	Cetyl trimethyl ammonium chloride	Trimethylcetylammonium chloride	cetyl(trimethyl)ammonium chloride	N,N,N-Trimethyl-1-hexadecanaminium chloride				beilstein	3657974;	;cas	112-02-7;	;pmid	7526642	23303088	22149605	23934938	22440666	23325721	16112676	23771497	24001670	21850311	23072317	22805227	8287131;	;formula	C19H42ClN;	;reaxys	3657974
chebi:124883				N-[[(2S,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO	IMQZVRHTFBCMDC-JXXFODFXSA-N	479.595	InChI=1S/C22H33N5O5S/c1-15-10-27(16(2)13-28)22(29)18-9-17(24(3)4)7-8-19(18)32-20(15)11-26(6)33(30,31)21-12-25(5)14-23-21/h7-9,12,14-16,20,28H,10-11,13H2,1-6H3/t15-,16-,20-/m1/s1	C22H33N5O5S		chebi:23665		lincs	LSM-36325;	;formula	C22H33N5O5S
chebi:67185				pyochelin II		InChI=1S/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/t9-,10+,13+/m1/s1	324.41800	NYBZAGXTZXPYND-NRUUGDAUSA-N	[H][C@@]1(CSC(=N1)c1ccccc1O)[C@]1([H])SC[C@H](N1C)C(O)=O	(2S,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid	C14H16N2O3S2		chebi:29669		pmid	12040125	15259361;	;formula	C14H16N2O3S2;	;reaxys	7255524
chebi:115308				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C28H39N3O4/c1-6-10-27(32)29-23-13-14-25-24(15-23)28(33)30(4)18-26(34-5)20(2)16-31(21(3)19-35-25)17-22-11-8-7-9-12-22/h7-9,11-15,20-21,26H,6,10,16-19H2,1-5H3,(H,29,32)/t20-,21+,26-/m1/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3)C	PEHKQIRDOAVSKY-YZIHRLCOSA-N	C28H39N3O4	481.628		chebi:24995		lincs	LSM-26765;	;formula	C28H39N3O4
chebi:69133				methyl aignopsanoate		C16H24O3	(2Z)-2-[(4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]acetate	264.36000	InChI=1S/C16H24O3/c1-11-6-5-8-16(3)14(18)12(10-13(17)19-4)7-9-15(11,16)2/h10-11H,5-9H2,1-4H3/b12-10-/t11-,15+,16+/m0/s1	COC(=O)\\C=C1\\CC[C@]2(C)[C@@H](C)CCC[C@]2(C)C1=O	CJQOKVDQHHONIF-USYVDOKNSA-N		chebi:23482		pmid	22129061;	;formula	C16H24O3
chebi:38216				3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)		3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)	Nc1c(cc(c2ccccc12)S([O-])(=O)=O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1cc(c2ccccc2c1N)S([O-])(=O)=O	InChI=1S/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)/p-2	C32H22N6O6S2	HFHIDKQMGIGARX-UHFFFAOYSA-L	650.68592		chebi:25471		beilstein	1838279;	;gmelin	340935;	;formula	C32H22N6O6S2
chebi:15628		chebi:10920	chebi:18594	chebi:758	chebi:18595	chebi:36041	chebi:19152		15(S)-HPETE		15-Hydroperoxyeicosatetraenoate	InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1	15S-HpETE	(5Z,8Z,11Z,13E)-(15S)-15-Hydroperoxyicosa-5,8,11,13-tetraenoic acid	15-Hydroperoxyicosatetraenoate	15-Hydroperoxyicosatetraenoic acid	(5Z,8Z,11Z,13E)-(15S)-15-Hydroperoxyicosa-5,8,11,13-tetraenoate	(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid	C20H32O4	336.46568	BFWYTORDSFIVKP-VAEKSGALSA-N	15(S)-HPETE	15-Hydroperoxyeicosatetraenoic acid	CCCCC[C@H](OO)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O		chebi:91271		kegg	C05966;	;knapsack	C00000400;	;formula	C20H32O4;	;lipid_maps_instance	LMFA03060014
chebi:17992		chebi:9314	chebi:45795	chebi:26812	chebi:15128		sucrose		Sucrose	Cane sugar	Saccharose	C12H22O11	Sacharose	sucrose	OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	CZMRCDWAGMRECN-UGDNZRGBSA-N	1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside	SUCROSE	InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1	beta-D-fructofuranosyl alpha-D-glucopyranoside	342.29650	White sugar	sacarosa	beta-D-Fruf-(2<->1)-alpha-D-Glcp	table sugar				wikipedia	Sucrose;	;pdbechem	SUC;	;kegg	G00370	D06533	D00025	C00089;	;formula	C12H22O11;	;cas	57-50-1;	;metacyc	SUCROSE;	;knapsack	C00001151;	;reaxys	90825	1435311;	;beilstein	90825;	;hmdb	HMDB00258;	;gmelin	97695;	;drugbank	DB02772;	;pmid	15291457	16313996	22085755	15845855	19726178	17439666	16304615	16663947	11093712	21972845	15792978	21703290	11111003	16665852	22311778	12065720	16525719	22404833	17597061	15660210	13508893	18625236	12706980	17233733	16660545	11021636	22751876	16228482	19199566
chebi:28668		chebi:8052	chebi:25952		1,2-epoxy-1,2-dihydrophenanthrene		194.22860	ALTXUIJFJAHUPS-UHFFFAOYSA-N	1a,9a-dihydro-1-oxa-cyclopropaphenanthrene	O1C2C=Cc3c(ccc4ccccc34)C12	phenanthrene 1,2-oxide	1a,9a-dihydrophenanthro[1,2-b]oxirene	1,2-epoxy-1,2-dihydro-phenanthrene	Phenanthrene-1,2-oxide	C14H10O	InChI=1S/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H		chebi:25959		beilstein	1344519;	;cas	39834-44-1	66226-25-3;	;kegg	C11431;	;formula	C14H10O;	;um-bbd_compid	c0449
chebi:51986				DY-776		InChI=1S/C44H48N2O9S2.Na/c1-6-46-38-28-40-35(27-34(38)30(2)29-43(46,3)4)32(25-39(55-40)31-15-9-7-10-16-31)17-11-8-12-18-41-44(5,22-13-19-42(47)48)36-26-33(57(52,53)54)20-21-37(36)45(41)23-14-24-56(49,50)51;/h7-12,15-18,20-21,25-29H,6,13-14,19,22-24H2,1-5H3,(H2-,47,48,49,50,51,52,53,54);/q;+1/p-1	[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1	sodium 3-(3-carboxypropyl)-2-[5-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	C44H47N2NaO9S2	NBRJKWNYFLEEOQ-UHFFFAOYSA-M	834.97200				reaxys	19570575;	;formula	C44H47N2NaO9S2
chebi:100156				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-2-pyrazinecarboxamide		WCJFLIIYNCSVNP-CEQIKUNHSA-N	C22H26N6O4	COC1=CC=CC=C1C2=CN(N=N2)CC[C@H]3CC[C@H]([C@@H](O3)CO)NC(=O)C4=NC=CN=C4	438.480	InChI=1S/C22H26N6O4/c1-31-20-5-3-2-4-16(20)19-13-28(27-26-19)11-8-15-6-7-17(21(14-29)32-15)25-22(30)18-12-23-9-10-24-18/h2-5,9-10,12-13,15,17,21,29H,6-8,11,14H2,1H3,(H,25,30)/t15-,17-,21+/m1/s1				lincs	LSM-11533;	;formula	C22H26N6O4
chebi:123904				1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		XLNHBFSEXGTYPK-QJWQVSSASA-N	InChI=1S/C33H48N4O7/c1-6-14-36(5)19-31-22(2)18-37(23(3)20-38)32(39)27-16-25(10-12-28(27)44-24(4)9-7-8-15-41-31)34-33(40)35-26-11-13-29-30(17-26)43-21-42-29/h10-13,16-17,22-24,31,38H,6-9,14-15,18-21H2,1-5H3,(H2,34,35,40)/t22-,23-,24-,31+/m1/s1	C33H48N4O7	CCCN(C)C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H](CCCCO1)C)[C@H](C)CO)C	612.758		chebi:24995		lincs	LSM-35346;	;formula	C33H48N4O7
chebi:98283				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-methyl-6-oxo-N-[(1S)-1-phenylethyl]-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C26H28N4O3/c1-16(17-6-4-3-5-7-17)28-25(32)24-21(15-31)20-14-30-22(23(20)29(24)2)9-8-19(26(30)33)18-10-12-27-13-11-18/h3-13,16,20-21,23-24,31H,14-15H2,1-2H3,(H,28,32)/t16-,20-,21-,23+,24-/m0/s1	XRCXBUPUCMDVHO-ZOAOAULPSA-N	C26H28N4O3	C[C@@H](C1=CC=CC=C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CC=NC=C5)[C@@H]3N2C)CO	444.527				lincs	LSM-9662;	;formula	C26H28N4O3
chebi:92450				(3S)-3-(4-methoxyphenyl)-4-oxo-3-propan-2-yldiazetidine-1,2-dicarboxylic acid dimethyl ester		MFCNPPLTGGUOKM-INIZCTEOSA-N	InChI=1S/C16H20N2O6/c1-10(2)16(11-6-8-12(22-3)9-7-11)13(19)17(14(20)23-4)18(16)15(21)24-5/h6-10H,1-5H3/t16-/m0/s1	C16H20N2O6	CC(C)[C@@]1(C(=O)N(N1C(=O)OC)C(=O)OC)C2=CC=C(C=C2)OC	336.340				lincs	LSM-2559;	;formula	C16H20N2O6
chebi:99736				2,2,2-trifluoro-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C23H31F3N4O5S2	564.644	InChI=1S/C23H31F3N4O5S2/c1-15-10-30(12-21-27-7-8-36-21)16(2)13-35-19-6-5-17(28-37(32,33)14-23(24,25)26)9-18(19)22(31)29(3)11-20(15)34-4/h5-9,15-16,20,28H,10-14H2,1-4H3/t15-,16+,20-/m0/s1	CQZVRHUHRGDROH-YRNRMSPPSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3		chebi:24995		lincs	LSM-11115;	;formula	C23H31F3N4O5S2
chebi:53762				(5R)-zopiclone		GBBSUAFBMRNDJC-MRXNPFEDSA-N	CN1CCN(CC1)C(=O)O[C@H]1N(C(=O)c2nccnc12)c1ccc(Cl)cn1	zopiclone	388.80800	InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m1/s1	(5R)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate	C17H17ClN6O3		chebi:32315		beilstein	10709343;	;drugbank	DB01198;	;formula	C17H17ClN6O3
chebi:79755				16beta-fluoro-17beta-hydroxyandrost-4-en-3-one propionate		InChI=1S/C22H31FO3/c1-4-19(25)26-20-18(23)12-17-15-6-5-13-11-14(24)7-9-21(13,2)16(15)8-10-22(17,20)3/h11,15-18,20H,4-10,12H2,1-3H3/t15-,16+,17+,18+,20+,21+,22+/m1/s1	362.47810	C22H31FO3	AFBZBYQKIMBONK-RNXAVOFCSA-N	16beta-fluoro-3-oxoandrost-4-en-17beta-yl propanoate	CCC(=O)O[C@H]1[C@@H](F)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	16beta-Fluorotestosterone propionate		chebi:47909		kegg	C15253;	;formula	C22H31FO3
chebi:82806				agrocinopine B		392.25040	IVRNACYEVCBELO-UKNDFJPXSA-N	C11H21O13P	InChI=1S/C11H21O13P/c12-1-5-7(9(16)11(18,3-13)22-5)23-25(19,20)24-8-6(15)4(14)2-21-10(8)17/h4-10,12-18H,1-3H2,(H,19,20)/t4-,5+,6-,7+,8+,9-,10?,11+/m0/s1	OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1OP(O)(=O)O[C@H]1C(O)OC[C@H](O)[C@@H]1O				pmid	11555296	6746666	8366042;	;formula	C11H21O13P
chebi:96346				N-[[(4R,5S)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		InChI=1S/C25H36N4O6S2/c1-18-13-29(19(2)16-30)36(31,32)24-11-10-21(20-8-6-5-7-9-20)12-22(24)35-23(18)14-28(4)37(33,34)25-15-27(3)17-26-25/h8,10-12,15,17-19,23,30H,5-7,9,13-14,16H2,1-4H3/t18-,19-,23-/m1/s1	CFEPXBTYRQWTEY-DNVFCKCGSA-N	552.710	C25H36N4O6S2	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@H](C)CO		chebi:35618		lincs	LSM-7725;	;formula	C25H36N4O6S2
chebi:122311				2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[3-(4-morpholinyl)propyl]acetamide		C1COCCN1CCCNC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3	C22H32N4O5	JNAWISBSOJGFKT-SLFFLAALSA-N	InChI=1S/C22H32N4O5/c27-16-20-19(25-22(29)14-17-4-1-2-7-23-17)6-5-18(31-20)15-21(28)24-8-3-9-26-10-12-30-13-11-26/h1-2,4-7,18-20,27H,3,8-16H2,(H,24,28)(H,25,29)/t18-,19-,20+/m0/s1	432.514				lincs	LSM-33754;	;formula	C22H32N4O5
chebi:101967				LSM-13328		RPGWXCDGQSLPTH-BOSRLCDASA-N	InChI=1S/C32H38N4O3/c1-22-17-36(23(2)20-37)32(38)31-30(27-13-7-8-14-28(27)35(31)4)26-12-6-5-11-25(26)21-39-29(22)19-34(3)18-24-10-9-15-33-16-24/h5-16,22-23,29,37H,17-21H2,1-4H3/t22-,23-,29-/m0/s1	526.670	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)CC4=CN=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	C32H38N4O3		chebi:46867		lincs	LSM-13328;	;formula	C32H38N4O3
chebi:122725				N-[(5S,6S,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		InChI=1S/C25H37N3O6/c1-16-12-28(24(30)10-18-6-7-18)17(2)14-34-21-11-19(26-23(29)15-32-4)8-9-20(21)25(31)27(3)13-22(16)33-5/h8-9,11,16-18,22H,6-7,10,12-15H2,1-5H3,(H,26,29)/t16-,17-,22+/m0/s1	475.579	C25H37N3O6	GTQGGUJFCSCMSO-PNLZDCPESA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3		chebi:24995		lincs	LSM-34168;	;formula	C25H37N3O6
chebi:81348				Citreorosein		OCc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1	YQHZABGPIPECSQ-UHFFFAOYSA-N	InChI=1S/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2	286.23630	C15H10O6	omega-Hydroxyemodin		chebi:37488		cas	481-73-2;	;kegg	C17810;	;formula	C15H10O6
chebi:17367		chebi:1140	chebi:11589	chebi:19621		2-hydroxy-6-oxonona-2,4-dienedioic acid		C9H10O6	2-hydroxy-6-oxonona-2,4-dienedioic acid	RFENOVFRMPRRJI-UHFFFAOYSA-N	2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate	[H]C(=CC([H])=C(O)C(O)=O)C(=O)CCC(O)=O	InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)	2-hydroxy-6-oxonona-2,4-diene-1,9-dioic acid	214.17210		chebi:25576		kegg	C04479;	;formula	C9H10O6
chebi:131333				2-sec-butyl-1,3-dioxolane		C7H14O2	2-s-butyl-1,3-dioxolane	O1C(OCC1)C(CC)C	FRBNVSJPLIGZIP-UHFFFAOYSA-N	2-(butan-2-yl)-1,3-dioxolane	130.185	InChI=1S/C7H14O2/c1-3-6(2)7-8-4-5-9-7/h6-7H,3-5H2,1-2H3				reaxys	4951187;	;formula	C7H14O2
chebi:51949				DY-634		InChI=1S/C38H50N2O15S4.3Na/c1-37(2,3)35-24-27(30-15-13-28(25-33(30)55-35)39(18-8-22-57(46,47)48)19-9-23-58(49,50)51)10-5-11-34-38(4,17-7-21-56(43,44)45)31-26-29(59(52,53)54)14-16-32(31)40(34)20-6-12-36(41)42;;;/h5,10-11,13-16,24-26H,6-9,12,17-23H2,1-4H3,(H4-,41,42,43,44,45,46,47,48,49,50,51,52,53,54);;;/q;3*+1/p-3	ZIBLTIZVAOHTDS-UHFFFAOYSA-K	969.01300	[Na+].[Na+].[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CCCS([O-])(=O)=O)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCC(O)=O)c2ccc(cc2C1(C)CCCS([O-])(=O)=O)S([O-])(=O)=O	C38H47N2Na3O15S4	trisodium 2-(3-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}prop-2-en-1-ylidene)-1-(3-carboxypropyl)-3-methyl-3-(3-sulfonatopropyl)indoline-5-sulfonate				formula	C38H47N2Na3O15S4
chebi:34441				4-n-Pentylphenol		164.245	ZNPSUQQXTRRSBM-UHFFFAOYSA-N	CCCCCc1ccc(O)cc1	4-n-Pentylphenol	C11H16O	p-Amylphenol	InChI=1S/C11H16O/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9,12H,2-5H2,1H3				cas	14938-35-3;	;kegg	C14466;	;formula	C11H16O
chebi:114803				2-[(1-tert-butyl-5-tetrazolyl)-thiophen-2-ylmethyl]-2-azaspiro[5.5]undecane		ZUDUIVDMNJJWCM-UHFFFAOYSA-N	CC(C)(C)N1C(=NN=N1)C(C2=CC=CS2)N3CCCC4(C3)CCCCC4	C20H31N5S	373.560	InChI=1S/C20H31N5S/c1-19(2,3)25-18(21-22-23-25)17(16-9-7-14-26-16)24-13-8-12-20(15-24)10-5-4-6-11-20/h7,9,14,17H,4-6,8,10-13,15H2,1-3H3				lincs	LSM-26265;	;formula	C20H31N5S
chebi:92659				2-[(1R)-1-carboxy-2-(1-naphthalenyl)ethyl]-1,3-dioxo-5-isoindolecarboxylic acid		InChI=1S/C22H15NO6/c24-19-16-9-8-14(21(26)27)10-17(16)20(25)23(19)18(22(28)29)11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10,18H,11H2,(H,26,27)(H,28,29)/t18-/m1/s1	C1=CC=C2C(=C1)C=CC=C2C[C@H](C(=O)O)N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)O	C22H15NO6	CZNPWASYMRBJCX-GOSISDBHSA-N	389.358		chebi:82851		lincs	LSM-2825;	;formula	C22H15NO6
chebi:74553				Lys-Arg		L-Lys-L-Arg	C12H26N6O3	lysylarginine	NCCCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O	Lysyl-Arginine	L-lysyl-L-arginine	InChI=1S/C12H26N6O3/c13-6-2-1-4-8(14)10(19)18-9(11(20)21)5-3-7-17-12(15)16/h8-9H,1-7,13-14H2,(H,18,19)(H,20,21)(H4,15,16,17)/t8-,9-/m0/s1	302.37320	NPBGTPKLVJEOBE-IUCAKERBSA-N	KR		chebi:46761		hmdb	HMDB28945;	;reaxys	1716491;	;formula	C12H26N6O3
chebi:87225				1-icosanoyl-2-[(5Z,8Z,11ZZ,14Z,17Z)-eicosapentaenoyl]-sn-glycerol		C43H74O5	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	1-Arachidonyl-2-eicosapentaenoyl-sn-glycerol	DAG(20:0/20:5n3)	DG(20:0/20:5n3)	(2S)-1-hydroxy-3-(icosanoyloxy)propan-2-yl (5Z,8Z,11Z,14ZZ,17Z)-icosa-5,8,11,14,17-pentaenoate	671.04470	Diacylglycerol(20:0/20:5w3)	DG(20:0/20:5/0:0)	DG(20:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)	InChI=1S/C43H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,41,44H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-40H2,1-2H3/b8-6-,14-12-,20-18-,26-24-,32-30-/t41-/m0/s1	Diacylglycerol(20:0/20:5n3)	DG(20:0/20:5w3)	QEOYMVJQPHELJB-YXHLBBQNSA-N	DAG(20:0/20:5w3)		chebi:87224	chebi:17815		hmdb	HMDB07375;	;formula	C43H74O5;	;lipid_maps_instance	LMGL02010177
chebi:74095				polyprenyl phospho polysaccharide		polyprenyl phospho polysaccharides		chebi:26187		formula	
chebi:104324				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		HCXQDEKJJPGAJR-BUEREQSYSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CN=CC=C5	InChI=1S/C31H35N5O4S/c1-20-16-36(17-22-8-7-13-32-15-22)21(2)19-40-26-14-23(11-12-24(26)31(38)35(3)18-27(20)39-4)33-29(37)30-34-25-9-5-6-10-28(25)41-30/h5-15,20-21,27H,16-19H2,1-4H3,(H,33,37)/t20-,21+,27+/m1/s1	573.708	C31H35N5O4S		chebi:24995		lincs	LSM-15689;	;formula	C31H35N5O4S
chebi:2827				Arnebinol		BSXTWYDVYNXVHH-YKNDAMCPSA-N	C16H20O2	InChI=1S/C16H20O2/c1-12-4-3-5-13(2)11-18-15-8-9-16(17)14(10-15)7-6-12/h5-6,8-10,17H,3-4,7,11H2,1-2H3/b12-6+,13-5+	C\\C1=C/Cc2cc(OC\\C(C)=C\\CC1)ccc2O	Arnebinol	244.329				cas	87064-17-3;	;kegg	C09917;	;knapsack	C00002979;	;formula	C16H20O2
chebi:105592				2-[(2,3,4-trifluorophenyl)sulfonylamino]acetic acid [2-(3,4-dimethoxyanilino)-2-oxoethyl] ester		C18H17F3N2O7S	ICBJVIWGIADGFU-UHFFFAOYSA-N	462.399	InChI=1S/C18H17F3N2O7S/c1-28-12-5-3-10(7-13(12)29-2)23-15(24)9-30-16(25)8-22-31(26,27)14-6-4-11(19)17(20)18(14)21/h3-7,22H,8-9H2,1-2H3,(H,23,24)	COC1=C(C=C(C=C1)NC(=O)COC(=O)CNS(=O)(=O)C2=C(C(=C(C=C2)F)F)F)OC		chebi:23643		lincs	LSM-16955;	;formula	C18H17F3N2O7S
chebi:36325				rheadan		InChI=1S/C17H17NO/c1-4-8-15-12(5-1)9-10-18-16-14-7-3-2-6-13(14)11-19-17(15)16/h1-8,16-18H,9-11H2/t16-,17-/m1/s1	rheadan	[H][C@]12NCCc3ccccc3[C@@]1([H])OCc1ccccc21	C17H17NO	CNCWDNRLFCEIRN-IAGOWNOFSA-N	251.32302				formula	C17H17NO
chebi:48848				erythronolide A		C21H38O8	418.52162	Erythronolid A	(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-4,6,7,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione	YVTFLQUPRIIRFE-QUMKBVJLSA-N	InChI=1S/C21H38O8/c1-8-14-21(7,28)18(25)11(3)15(22)10(2)9-20(6,27)17(24)12(4)16(23)13(5)19(26)29-14/h10-14,16-18,23-25,27-28H,8-9H2,1-7H3/t10-,11+,12+,13-,14-,16+,17-,18-,20-,21-/m1/s1	CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O		chebi:23955		cas	26754-37-0;	;beilstein	4570921;	;formula	C21H38O8
chebi:6129				ketorolac		ketorolacum	255.26860	C15H13NO3	(+-)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid	ketorolaco	ketorolac	rac-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid	(+-)-ketorolac	rac-ketorolac				wikipedia	Ketorolac;	;kegg	C07062	D08104;	;hmdb	HMDB14608;	;formula	C15H13NO3;	;drugbank	DB00465;	;cas	74103-06-3;	;patent	US4089969	BE856681	US4347186;	;pmid	24022643	23298250	10593468	23562034	23473380	23126437	10223774	23653032	10027870	23088994	19281996	9549656	24112670	17456651	23702435	23179562	23447046	22191998;	;reaxys	413572
chebi:51684				(-)-haematoxylin		(6aR,11bS)-7,11b-dihydroindeno[2,1-c]chromene-3,4,6a,9,10(6H)-pentol	InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m1/s1	302.27876	C16H14O6	WZUVPPKBWHMQCE-CJNGLKHVSA-N	[H][C@@]12c3cc(O)c(O)cc3C[C@]1(O)COc1c(O)c(O)ccc21		chebi:51686		beilstein	7383764;	;formula	C16H14O6
chebi:50038		chebi:21859		deoxyhypusine		InChI=1S/C10H23N3O2/c11-6-2-4-8-13-7-3-1-5-9(12)10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/t9-/m0/s1	N(6)-(4-Aminobutyl)lysine	N(6)-(4-aminobutyl)-L-lysine	217.30864	PGPFBXMCOQNMJO-VIFPVBQESA-N	C10H23N3O2	NCCCCNCCCC[C@H](N)C(O)=O		chebi:83822		cas	82543-85-9;	;pdbechem	5GG;	;pmid	12788913	21360085	9748364;	;formula	C10H23N3O2;	;reaxys	5809055
chebi:21895				N6-palmitoyl-L-lysine		N6-(1-oxohexadecyl)-L-lysine	N(zeta)-palmitoyllysine	N6-palmitoyl-L-lysine	epsilon-palmitoyllysine	(S)-2-amino-6-(hexadecanoylamino)hexanoic acid		chebi:16232		formula	
chebi:125110				3-[4-[(1S,5R)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile		C1[C@@H]2C([C@@H](N2)CN1)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N	InChI=1S/C18H17N3/c19-9-12-2-1-3-15(8-12)13-4-6-14(7-5-13)18-16-10-20-11-17(18)21-16/h1-8,16-18,20-21H,10-11H2/t16-,17+,18?	XGQYEUDSRUYSTH-JWTNVVGKSA-N	C18H17N3	275.348		chebi:18379		lincs	LSM-36572;	;formula	C18H17N3
chebi:110388				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C27H32N2O5/c1-16(18-5-3-2-4-6-18)28-26(32)14-20-13-22-21-12-19(29-25(31)11-17-7-8-17)9-10-23(21)34-27(22)24(15-30)33-20/h2-6,9-10,12,16-17,20,22,24,27,30H,7-8,11,13-15H2,1H3,(H,28,32)(H,29,31)/t16-,20-,22-,24+,27+/m1/s1	JUGVVXKOEIJUBH-OCYNDFMRSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	464.554	C27H32N2O5				lincs	LSM-21837;	;formula	C27H32N2O5
chebi:121647				N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylanilino]-sulfanylidenemethyl]-2-thiophenecarboxamide		421.538	C22H19N3O2S2	CC1=C(C=C(C=C1)C2=NC3=CC(=CC(=C3O2)C)C)NC(=S)NC(=O)C4=CC=CS4	YWYLGHIMYAFGNM-UHFFFAOYSA-N	InChI=1S/C22H19N3O2S2/c1-12-9-14(3)19-17(10-12)23-21(27-19)15-7-6-13(2)16(11-15)24-22(28)25-20(26)18-5-4-8-29-18/h4-11H,1-3H3,(H2,24,25,26,28)				lincs	LSM-33090;	;formula	C22H19N3O2S2
chebi:62582				(2R)-2-\{(1R)-1-hydroxy-12-[(1S,2R)-2-\{14-[(1S,2R)-2-icosylcyclopropyl]tetradecyl\}cyclopropyl]dodecyl\}hexacosanoic acid		(2R)-2-{(1R)-1-hydroxy-12-[(1S,2R)-2-{14-[(1S,2R)-2-icosylcyclopropyl]tetradecyl}cyclopropyl]dodecyl}hexacosanoic acid	1138.03970	CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCCCC)C(O)=O	UJPOZISPJYFURI-VJVVQYFQSA-N	C78H152O3	InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-38-44-50-56-62-68-76(78(80)81)77(79)69-63-57-51-45-39-43-49-55-61-67-75-71-74(75)66-60-54-48-42-37-34-33-36-41-47-53-59-65-73-70-72(73)64-58-52-46-40-35-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/t72-,73+,74-,75+,76-,77-/m1/s1		chebi:62583		pmid	20875402;	;formula	C78H152O3
chebi:95551				(2S,3R)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		373.490	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C21H31N3O3/c1-14-12-24(15(2)13-25)21(26)18-9-17(16-7-5-4-6-8-16)10-23-20(18)27-19(14)11-22-3/h7,9-10,14-15,19,22,25H,4-6,8,11-13H2,1-3H3/t14-,15+,19-/m1/s1	CJMPJSHSWXOPJR-ZRGWGRIASA-N	C21H31N3O3		chebi:35618		lincs	LSM-6930;	;formula	C21H31N3O3
chebi:125164				N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinecarboxamide		CC1CCC2=C(C1)SC(=C2C#N)NC(=O)C3=NN4C(=CC(=NC4=C3)C5=CC=CC=C5)C(F)(F)F	InChI=1S/C24H18F3N5OS/c1-13-7-8-15-16(12-28)23(34-19(15)9-13)30-22(33)18-11-21-29-17(14-5-3-2-4-6-14)10-20(24(25,26)27)32(21)31-18/h2-6,10-11,13H,7-9H2,1H3,(H,30,33)	481.495	C24H18F3N5OS	LBGRJEKIBROUCP-UHFFFAOYSA-N				lincs	LSM-36629;	;formula	C24H18F3N5OS
chebi:69286				sodium(E)-((1R,4aS,4bS,8aS,10aS)-1-(2-((S)-2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)ethyl)-4b,8,8,10a-tetramethyldecahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate		MSWLPMNAMZJYJW-CGSXWFLESA-M	504.61200	[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=CC(=O)O[C@@H]4O)\\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\\OS([O-])(=O)=O	InChI=1S/C25H38O7S.Na/c1-23(2)11-5-12-25(4)19(23)10-13-24(3)18(8-6-16-14-21(26)32-22(16)27)17(7-9-20(24)25)15-31-33(28,29)30;/h14-15,18-20,22,27H,5-13H2,1-4H3,(H,28,29,30);/q;+1/p-1/b17-15+;/t18-,19-,20-,22-,24+,25-;/m0./s1	C25H37NaO7S				pmid	21827183;	;formula	C25H37NaO7S
chebi:16615		chebi:13906	chebi:3109	chebi:22883		biotin amide		InChI=1S/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15)/t6-,7-,9-/m0/s1	243.32700	C10H17N3O2S	biotinamide	XFLVBMBRLSCJAI-ZKWXMUAHSA-N	Biotin amide	5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide	biotin amide	[H][C@]12CS[C@@H](CCCCC(N)=O)[C@@]1([H])NC(=O)N2		chebi:51570	chebi:29347		beilstein	86836;	;kegg	C01893;	;hmdb	HMDB01458;	;formula	C10H17N3O2S;	;cas	6929-42-6;	;reaxys	86836;	;metacyc	CPD-574;	;pmid	25380190	25185752
chebi:99367				2-[(3R,6aR,8R,10aR)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide		406.492	LTCDBOWOUBSGLM-UKAVVXHISA-N	InChI=1S/C22H31FN2O4/c23-19-7-2-1-4-15(19)11-25-12-17(26)13-28-14-21-20(25)9-8-18(29-21)10-22(27)24-16-5-3-6-16/h1-2,4,7,16-18,20-21,26H,3,5-6,8-14H2,(H,24,27)/t17-,18-,20-,21+/m1/s1	C22H31FN2O4	C1CC(C1)NC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3CC4=CC=CC=C4F)O				lincs	LSM-10746;	;formula	C22H31FN2O4
chebi:66417				myrciacitrin I		C23H26O11	Cc1c(O)c2C(=O)C[C@H](Oc2c(C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)ccc1O	(2S)-6,8-dimethyl-5,7,2',5'-tetrahydroxyflavanone-7-O-beta-D-glucopyranoside	(2S)-2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside	InChI=1S/C23H26O11/c1-8-17(28)16-13(27)6-14(11-5-10(25)3-4-12(11)26)32-22(16)9(2)21(8)34-23-20(31)19(30)18(29)15(7-24)33-23/h3-5,14-15,18-20,23-26,28-31H,6-7H2,1-2H3/t14-,15+,18+,19-,20+,23-/m0/s1	478.44590	XIMHLIFRXMEWEW-HMFSKKNISA-N		chebi:72730	chebi:38739	chebi:22798		pmid	9468642;	;formula	C23H26O11;	;reaxys	8023603
chebi:117346				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C25H29N3O5	451.516	InChI=1S/C25H29N3O5/c29-14-22-25-20(11-18(32-22)12-23(30)27-13-16-5-7-26-8-6-16)19-10-17(3-4-21(19)33-25)28-24(31)9-15-1-2-15/h3-8,10,15,18,20,22,25,29H,1-2,9,11-14H2,(H,27,30)(H,28,31)/t18-,20-,22+,25+/m1/s1	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=NC=C5	MZEYKMYWBLWBBR-NARIEAHCSA-N				lincs	LSM-28795;	;formula	C25H29N3O5
chebi:83676				11-PAHSA(1-)		11-(palmitoyloxy)octadecanoate	hexadecanoyl-11-hydroxyoctadecanoate ester	11-(palmitoyloxy)stearate	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC([O-])=O	11-(hexadecanoyloxy)octadecanoate	SMPUVWFQRGEBKE-UHFFFAOYSA-M	palmitoyl-11-hydroxystearate ester(1-)	InChI=1S/C34H66O4/c1-3-5-7-9-10-11-12-13-14-15-19-23-27-31-34(37)38-32(28-24-20-8-6-4-2)29-25-21-17-16-18-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)/p-1	C34H65O4	537.87800		chebi:57560		pmid	25303528;	;formula	C34H65O4
chebi:53407				poly(lactic acid) macromolecule		poly(2-hydroxypropanoate)	PLAs	(C4H8O3)n	polylactides	polylactic acids	Polactide	Polylactic acid	polylactide	poly[oxy(1-methyl-2-oxoethylene)]	PLac	poly(lactic acid)s	poly(lactic acid)	PLA				cas	26100-51-6;	;beilstein	8897340;	;reaxys	8897340;	;formula	(C4H8O3)n
chebi:78208				azelaate(2-)		9-oxido-9-oxononanoate	8-carboxylatooctanoate	BDJRBEYXGGNYIS-UHFFFAOYSA-L	[O-]C(=O)CCCCCCCC([O-])=O	nonanedioate	InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)/p-2	186.20620	C9H14O4	azelaate	nonanedioate(2-)		chebi:132955	chebi:28965		metacyc	CPD0-1265;	;reaxys	3905828;	;formula	C9H14O4;	;pmid	8360169
chebi:99083				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-pyridin-4-ylacetamide		CN1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5	InChI=1S/C26H32N4O5/c1-29-8-10-30(11-9-29)25(33)15-19-14-21-20-13-18(28-24(32)12-17-4-6-27-7-5-17)2-3-22(20)35-26(21)23(16-31)34-19/h2-7,13,19,21,23,26,31H,8-12,14-16H2,1H3,(H,28,32)/t19-,21+,23-,26-/m1/s1	LVKYMQHIUYSGLY-YDOBTQPPSA-N	480.557	C26H32N4O5				lincs	LSM-10462;	;formula	C26H32N4O5
chebi:74762				Pro-Glu		QLROSWPKSBORFJ-BQBZGAKWSA-N	L-Pro-L-Glu	C10H16N2O5	OC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O	InChI=1S/C10H16N2O5/c13-8(14)4-3-7(10(16)17)12-9(15)6-2-1-5-11-6/h6-7,11H,1-5H2,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1	N-L-Prolyl-L-glutamic acid	Prolyl-Glutamate	prolylglutamic acid	244.24440	PE		chebi:46761		cas	67644-00-2;	;hmdb	HMDB29016;	;reaxys	27399;	;formula	C10H16N2O5
chebi:61405				trans-tetradec-2-enoyl-CoA(4-)		CCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	trans-2-tetradecenoyl-coenzyme A tetraanion	InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b15-14+/t24-,28-,29-,30+,34-/m1/s1	MBCVYCOKMMMWLX-YYMFEJJQSA-J	971.84200	trans-tetradec-2-enoyl-CoA tetraanion	C35H56N7O17P3S	(2E)-tetradecenoyl-CoA		chebi:77331		metacyc	CPD0-2120;	;formula	C35H56N7O17P3S
chebi:30627				molybdenum trioxide		JKQOBWVOAYFWKG-UHFFFAOYSA-N	[MoO3]	molybdenum trioxide	InChI=1S/Mo.3O	molybdenum(6+) oxide	143.93820	O=[Mo](=O)=O	molybdenum(VI) oxide	MoO3				cas	1313-27-5;	;gmelin	100822;	;molbase	526;	;formula	MoO3
chebi:133345				10-HETE(1-)		C20H31O3	10-hydroxy-(5Z,8Z,11Z,14Z)-eicosatetraenoate	InChI=1S/C20H32O3/c1-2-3-4-5-6-7-10-13-16-19(21)17-14-11-8-9-12-15-18-20(22)23/h6-9,13-14,16-17,19,21H,2-5,10-12,15,18H2,1H3,(H,22,23)/p-1/b7-6-,9-8-,16-13-,17-14-	ZUOCVLADVGGUGH-OVMCANAPSA-M	10-hydroxy-(5Z,8Z,11Z,14Z)-eicosatetraenoate(1-)	319.459	C(/C=C\\C/C=C\\CCCCC)(/C=C\\C/C=C\\CCCC(=O)[O-])O		chebi:62937	chebi:131858		formula	C20H31O3
chebi:103638				N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)C	ULMVXXWMSACXHE-HULNYRCFSA-N	InChI=1S/C27H43N5O6S/c1-19-14-32(20(2)17-33)27(34)23-13-22(29-39(35,36)26-16-31(6)18-28-26)10-11-24(23)38-21(3)9-7-8-12-37-25(19)15-30(4)5/h10-11,13,16,18-21,25,29,33H,7-9,12,14-15,17H2,1-6H3/t19-,20-,21+,25-/m0/s1	C27H43N5O6S	565.727		chebi:24995		lincs	LSM-14982;	;formula	C27H43N5O6S
chebi:38535				acetaldehyde hydrazone		[H]C(C)=NN	ethylidenehydrazine	C2H6N2	58.08252	acetaldehyde hydrazone	CH3-CH=N-NH2	InChI=1S/C2H6N2/c1-2-4-3/h2H,3H2,1H3	SFYLHIMXJQGKGZ-UHFFFAOYSA-N				beilstein	906726;	;formula	C2H6N2
chebi:47939				beta-D-glucosyl-(1->4)-aldehydo-D-mannose		beta-D-glucopyranosyl-(1->4)-aldehydo-D-mannose	C12H22O11	DKXNBNKWCZZMJT-VOXHDCLVSA-N	beta-D-glucopyranosyl-(1->4)-aldehydo-D-manno-hexose	4-O-beta-D-glucopyranosyl-D-mannose	InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12+/m1/s1	342.29648	OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C=O		chebi:16432		beilstein	93790;	;formula	C12H22O11
chebi:53548				methyl 3-(\{2-[(2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy]ethyl\}sulfanyl)propanoate		COC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O	BOPULQLGJBVLHZ-DWCRUEOISA-N	529.55600	beta-D-Gal-(1->)-beta-D-GlcNAc-O-CETE	beta-D-Galp-(1->)-beta-D-GlcpNAc-O-CETE	InChI=1S/C20H35NO13S/c1-9(24)21-13-18(34-20-17(29)16(28)14(26)10(7-22)33-20)15(27)11(8-23)32-19(13)31-4-6-35-5-3-12(25)30-2/h10-11,13-20,22-23,26-29H,3-8H2,1-2H3,(H,21,24)/t10-,11-,13-,14+,15-,16+,17-,18-,19-,20+/m1/s1	C20H35NO13S	methyl 3-({2-[(2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl)oxy]ethyl}sulfanyl)propanoate		chebi:25248	chebi:16385		pmid	1398682;	;formula	C20H35NO13S
chebi:16226		chebi:6467	chebi:25042	chebi:14509	chebi:14511		limonin		Dictamnolactone	(4aS,6aR,8aR,8bR,9aS,12R,12aS,14aR,14bR)-12-(3-furyl)-6,6,8a,12a-tetramethyldecahydro-3H-oxireno[d]pyrano[4',3':3,3a][2]benzofuro[5,4-f]isochromene-3,8,10(6H,9aH)-trione	Limonin	[H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]45[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2)c1ccoc1	InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1	470.51160	Limonoate D-ring-lactone	Obaculactone	Citrolimonin	Evodia fruit	limonin	Limonoic acid, di-delta-lactone	limonoic acid 3,19:16,17-dilactone	Evodin	C26H30O8	7,16-Dioxo-7,16-dideoxylimondiol	KBDSLGBFQAGHBE-MSGMIQHVSA-N		chebi:32955	chebi:25000		wikipedia	Limonin;	;cas	1180-71-8;	;kegg	C03514	C16717	D00173;	;formula	C26H30O8;	;agr	IND44319571;	;pmid	19782062	22907263	22999474	21338095;	;knapsack	C00003719
chebi:114051				N-[[(2R,3R)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclobutanecarboxamide		469.549	InChI=1S/C26H32FN3O4/c1-16-13-30(17(2)15-31)26(33)22-11-20(19-8-5-9-21(27)10-19)12-28-24(22)34-23(16)14-29(3)25(32)18-6-4-7-18/h5,8-12,16-18,23,31H,4,6-7,13-15H2,1-3H3/t16-,17-,23+/m1/s1	C26H32FN3O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@H]1CN(C)C(=O)C4CCC4)[C@H](C)CO	BTFHKXNDUYKHCV-QZMQVMSPSA-N				lincs	LSM-25483;	;formula	C26H32FN3O4
chebi:88390				1-Hydroxy-2-butanone		C4H8O2	88.105	InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3	Ethyl hydroxymethyl ketone	1-hydroxybutan-2-one	FEMA 3173	CCC(CO)=O	1-Hydroxybutan-2-one	GFAZHVHNLUBROE-UHFFFAOYSA-N	2-Oxo-1-butanol	2-Oxobutanol	1-Hydroxy-2-Butanone		chebi:27659		cas	5077-67-8;	;hmdb	HMDB31507;	;pmid	21970810;	;formula	C4H8O2
chebi:114118				(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-3-methyl-2-[[methyl(propyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CC3=CC=CC=C3OC)[C@@H](C)CO)C	InChI=1S/C27H35N3O4/c1-6-13-29(4)17-25-19(2)16-30(20(3)18-31)27(32)23-14-21(15-28-26(23)34-25)11-12-22-9-7-8-10-24(22)33-5/h7-10,14-15,19-20,25,31H,6,13,16-18H2,1-5H3/t19-,20+,25-/m1/s1	C27H35N3O4	465.586	CXNSNJNJSOSVDN-OHUGHZGNSA-N		chebi:51683		lincs	LSM-25550;	;formula	C27H35N3O4
chebi:31097				3,5,7,9,11,13,15,17-Octaoxo-eicosanoyl-[acp]		CCCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*]	C20H23O9SR	3,5,7,9,11,13,15,17-Octaoxo-eicosanoyl-[acp]				kegg	C12353;	;formula	C20H23O9SR
chebi:119696				N-[[(2R,3R)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(2-pyridinyl)acetamide		InChI=1S/C30H38N4O4/c1-21-18-34(22(2)20-35)30(37)26-15-24(13-12-23-9-5-4-6-10-23)17-32-29(26)38-27(21)19-33(3)28(36)16-25-11-7-8-14-31-25/h7-8,11,14-15,17,21-23,27,35H,4-6,9-10,16,18-20H2,1-3H3/t21-,22-,27+/m1/s1	UXOYYOHZEHALJU-LOYIFYEOSA-N	C30H38N4O4	518.648	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@H]1CN(C)C(=O)CC4=CC=CC=N4)[C@H](C)CO		chebi:35618		lincs	LSM-31141;	;formula	C30H38N4O4
chebi:72028				N-triacontanoyphytosphingosine		N-triacontanoyl-4-hydroxysphinganine	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	C48H97NO4	752.28810	InChI=1S/C48H97NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-47(52)49-45(44-50)48(53)46(51)42-40-38-36-34-32-16-14-12-10-8-6-4-2/h45-46,48,50-51,53H,3-44H2,1-2H3,(H,49,52)/t45-,46+,48-/m0/s1	HGRBEAWIMWHTJQ-QSYYFJFSSA-N		chebi:31998		reaxys	20619685;	;formula	C48H97NO4
chebi:96253				3-(3-fluorophenyl)-1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C23H33FN6O4	476.545	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)F)N=N2)[C@H](C)CO	VTXUSJLMEZRIOV-CSODHUTKSA-N	InChI=1S/C23H33FN6O4/c1-16-11-30(17(2)14-31)22(32)8-5-9-29-12-20(26-27-29)15-34-21(16)13-28(3)23(33)25-19-7-4-6-18(24)10-19/h4,6-7,10,12,16-17,21,31H,5,8-9,11,13-15H2,1-3H3,(H,25,33)/t16-,17+,21+/m0/s1		chebi:24995		lincs	LSM-7632;	;formula	C23H33FN6O4
chebi:68242				platensimycin A1		457.47310	InChI=1S/C24H27NO8/c1-22(7-6-16(28)25-17-13(26)4-3-12(18(17)29)20(30)31)15(27)5-8-24-10-11-9-14(19(22)24)33-23(11,2)21(24)32/h3-5,8,11,14,19,21,26,29,32H,6-7,9-10H2,1-2H3,(H,25,28)(H,30,31)/t11-,14+,19+,21+,22-,23-,24-/m1/s1	C24H27NO8	PATOIDCKGDRHNH-XLBJIJRQSA-N	[H][C@]12C[C@]3([H])O[C@@]1(C)[C@H](O)[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[C@]31[H]	2,4-dihydroxy-3-({3-[(1S,4aS,5R,6R,7S,9S,9aR)-5-hydroxy-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)benzoic acid		chebi:35681	chebi:23778	chebi:29347	chebi:3992	chebi:37407		pmid	21214253;	;formula	C24H27NO8;	;reaxys	19654425
chebi:107902				[5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-(1-piperidinyl)methanone		C1CCN(CC1)C(=O)C2=NN3C(=CC(=NC3=N2)C4=CC=CC=C4)C(F)(F)F	C18H16F3N5O	DWJZGTNNROOOQQ-UHFFFAOYSA-N	InChI=1S/C18H16F3N5O/c19-18(20,21)14-11-13(12-7-3-1-4-8-12)22-17-23-15(24-26(14)17)16(27)25-9-5-2-6-10-25/h1,3-4,7-8,11H,2,5-6,9-10H2	375.348				lincs	LSM-19279;	;formula	C18H16F3N5O
chebi:40764				2-L-arginyl-1,3-benzothiazole-6-carboxylic acid		[H]OC(=O)c1c([H])c([H])c2nc(sc2c1[H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(\\N([H])[H])=N\\[H]	ARGINYL-BENZOTHIAZOLE-6-CARBOXYLIC ACID	2-L-arginyl-1,3-benzothiazole-6-carboxylic acid	FNGTVLJWXRDWAE-QMMMGPOBSA-N	335.38268	C14H17N5O3S	InChI=1S/C14H17N5O3S/c15-8(2-1-5-18-14(16)17)11(20)12-19-9-4-3-7(13(21)22)6-10(9)23-12/h3-4,6,8H,1-2,5,15H2,(H,21,22)(H4,16,17,18)/t8-/m0/s1		chebi:25384		pdbechem	AR2;	;formula	C14H17N5O3S
chebi:66889				peginesatide		N(sup 6.21),N(sup 6.21')-(((N(sup 2),N(sup 6)-bis((omega-methoxypoly(oxyethylene))carbonyl)-L-lysyl-beta-alanyl)imino)bis(methylenecarbonyl))bis(acetylglycylglycyl-L-leucyl-L-tyrosyl-L-alanyl-L-cysteinyl-L-histidyl-L-methionylglycyl-L-prolyl-L-isoleucyl-L-threonyl-3-(naphthalen-1-yl)-L-alanyl-L-valyl-L-cysteinyl-L-glutaminyl-L-prolyl-L-leucyl-L-arginyl-N-methylglycyl-L-lysinamide) cyclic (6-15:6'-15')-bisdisulfide	C231H350N62O58S6(C2H4O)n	peginesatide		chebi:24533	chebi:46793		wikipedia	Peginesatide;	;cas	913976-27-9;	;kegg	D09946;	;pmid	21290916	22188389	21649477	22192713	22406924	22719216	21816551	22592927	22745925	22683926	22642238	21710591	20730698	21940838;	;formula	C231H350N62O58S6(C2H4O)n
chebi:124997				(2S)-2-[[[4-[[(2R)-2-amino-3-mercaptopropyl]amino]-2-(1-naphthalenyl)phenyl]-oxomethyl]amino]-4-methylpentanoic acid methyl ester		CC(C)C[C@@H](C(=O)OC)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC3=CC=CC=C32	XVWPFYDMUFBHBF-CLOONOSVSA-N	InChI=1S/C27H33N3O3S/c1-17(2)13-25(27(32)33-3)30-26(31)23-12-11-20(29-15-19(28)16-34)14-24(23)22-10-6-8-18-7-4-5-9-21(18)22/h4-12,14,17,19,25,29,34H,13,15-16,28H2,1-3H3,(H,30,31)/t19-,25+/m1/s1	479.636	C27H33N3O3S				lincs	LSM-36459;	;formula	C27H33N3O3S
chebi:77880				boromycin		CC(C)[C@@H]([NH3+])C(=O)O[C@H](C)[C@@H]1C\\C=C/CC[C@H](O)C(C)(C)[C@@H]2CC[C@@H](C)[C@@]3(O[B-]45O[C@H]3C(=O)O[C@H]3C[C@@H](CCC[C@@H](O)C(C)(C)[C@@H]6CC[C@@H](C)[C@@](O4)(O6)[C@@H](O5)C(=O)O1)O[C@@H]3C)O2	C45H74BNO15	InChI=1S/C45H73BNO15/c1-24(2)36(47)39(50)54-27(5)30-16-12-11-13-17-32(48)42(7,8)34-21-19-26(4)45(57-34)38-41(52)56-31-23-29(53-28(31)6)15-14-18-33(49)43(9,10)35-22-20-25(3)44(58-35)37(40(51)55-30)59-46(60-38,61-44)62-45/h11-12,24-38,48-49H,13-23,47H2,1-10H3/q-1/p+1/b12-11-/t25-,26-,27-,28-,29-,30+,31+,32+,33-,34+,35+,36-,37+,38+,44+,45+,46?/m1/s1	ETH 28829	[(2R)-1-{(1R)-1-[(1R,2R,5S,6R,8R,12R,14S,17R,18R,19R,22S,24Z,28S,30S,33R)-12,28-dihydroxy-1,2,18,19-tetra(hydroxy-kappaO)-6,13,13,17,29,29,33-heptamethyl-3,20-dioxo-4,7,21,34,35-pentaoxatetracyclo[28.3.1.1(5,8).1(14,18)]hexatriacont-24-en-22-yl]ethoxy}-3-methyl-1-oxobutan-2-aminiumato(4-)]boron	OOBFYEMEQCZLJL-IIWQOWOFSA-O	879.87800		chebi:25105		wikipedia	Boromycin;	;formula	C45H74BNO15;	;cas	34524-20-4;	;patent	US3864479	EP0002893	US4102997	US4225593	GB2012167;	;pmid	4465333	17991498	6081908	8695905	19055422	15638327	22475183	5131791	4066498	11952157	4247775;	;reaxys	4651428	15307145	4651427
chebi:70148		chebi:6978		Monocerin		InChI=1S/C16H20O6/c1-4-5-8-6-11-14(21-8)9-7-10(19-2)15(20-3)13(17)12(9)16(18)22-11/h7-8,11,14,17H,4-6H2,1-3H3/t8-,11+,14+/m0/s1	Monocerin	C16H20O6	308.32640	VAYQNUBOZLPGDH-OLXJLDBKSA-N	[H][C@@]12C[C@H](CCC)O[C@]1([H])c1cc(OC)c(OC)c(O)c1C(=O)O2	(2S,3aR,9bR)-6-hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one		chebi:24676		cas	30270-60-1;	;kegg	C09953;	;knapsack	C00003006;	;formula	C16H20O6;	;pmid	21174408
chebi:38403				(R)-lamenallenic acid		(-)-Lamenallensaeure	(5R,16E)-octadeca-5,6,16-trienoic acid	(-)-trans-5,6,16-octadecatrienoic acid	(R,E)-octadeca-5,6,16-trienoic acid	(-)-trans-octadeca-5,6,16-trienoic acid	(R,E)-5,6,16-octadecatrienoic acid	[H]C(CCCC(O)=O)=C=CCCCCCCCC\\C=C\\C	278.42960	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,12,14H,4-11,15-17H2,1H3,(H,19,20)/b3-2+/t13-/m0/s1	(-)-lamenallenic acid	IHBRXZJPXHXMCN-IBUXWKBASA-N	C18H30O2		chebi:38396		beilstein	4136862;	;pmid	16742552;	;formula	C18H30O2;	;reaxys	4136862
chebi:77195				10-carboxy-13-deoxydaunorubicin		CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C(O)=O	InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(30)10(2)39-15)17-18(21(28)27(35)36)26(34)19-20(25(17)33)24(32)16-11(23(19)31)6-5-7-13(16)38-3/h5-7,10,12,14-15,21-22,30,33-34,37H,4,8-9,29H2,1-3H3,(H,35,36)/t10-,12-,14-,15-,21-,22+,28+/m0/s1	557.54580	(1R,2R,4S)-4-[(3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy]-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid	C28H31NO11	ROYGEIBVSIXOBH-QWWLYEKJSA-N		chebi:35868	chebi:25830		metacyc	CPD-15740;	;formula	C28H31NO11
chebi:100375				N-[(1S,3R,4aS,9aR)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C26H29ClN2O5	InChI=1S/C26H29ClN2O5/c27-17-5-3-16(4-6-17)13-28-24(31)12-19-11-21-20-10-18(29-25(32)9-15-1-2-15)7-8-22(20)34-26(21)23(14-30)33-19/h3-8,10,15,19,21,23,26,30H,1-2,9,11-14H2,(H,28,31)(H,29,32)/t19-,21+,23+,26-/m1/s1	LDGCPXKMKGRZSF-HMMJVGNDSA-N	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	484.973				lincs	LSM-11750;	;formula	C26H29ClN2O5
chebi:32943				octacosane		394.76010	octacosane	C28H58	n-octacosane	CH3-[CH2]26-CH3	CCCCCCCCCCCCCCCCCCCCCCCCCCCC	ZYURHZPYMFLWSH-UHFFFAOYSA-N	InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3		chebi:83563		beilstein	1770570;	;formula	C28H58;	;lipid_maps_instance	LMFA11000580;	;cas	630-02-4;	;reaxys	1770570;	;metacyc	CPD-9765;	;knapsack	C00034614;	;pmid	17328933	22263592
chebi:118398				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		395.452	OQCXBRWJDZLXCP-QLIIJSOBSA-N	InChI=1S/C22H25N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-11,13,15,18-20,26H,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18-,19+,20-/m0/s1	C22H25N3O4	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3		chebi:25529		lincs	LSM-29847;	;formula	C22H25N3O4
chebi:27422		chebi:61554	chebi:25015	chebi:6393		(KDO)2-(lauroyl)-lipid IVA		JVUUYJGQIVCMIU-ZODGSCPMSA-N	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose	Lauroyl-KDO2-lipid IV(A)	InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO	2028.36280	C96H176N2O38P2		chebi:25051		kegg	C06251;	;formula	2028.36280	C96H176N2O38P2;	;lipid_maps_instance	LMSL02000002
chebi:38586				1,2,3-benzotriazine		131.13482	c1ccc2nnncc2c1	C7H5N3	InChI=1S/C7H5N3/c1-2-4-7-6(3-1)5-8-10-9-7/h1-5H	OWQPOVKKUWUEKE-UHFFFAOYSA-N	1,2,3-benzotriazine		chebi:39097		beilstein	606374;	;formula	C7H5N3
chebi:124733				N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		InChI=1S/C31H40N4O4/c1-20-15-35(21(2)19-36)31(38)26-14-24(11-12-28(26)39-29(20)18-33(3)16-22-9-10-22)32-30(37)13-23-17-34(4)27-8-6-5-7-25(23)27/h5-8,11-12,14,17,20-22,29,36H,9-10,13,15-16,18-19H2,1-4H3,(H,32,37)/t20-,21-,29-/m0/s1	532.675	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)CC5CC5)[C@@H](C)CO	C31H40N4O4	QHWLVTOHPDSMBE-WURXVLGASA-N				lincs	LSM-36175;	;formula	C31H40N4O4
chebi:99931				2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		C23H27N3O4	InChI=1S/C23H27N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-12,16,19-21,27H,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19-,20-,21+/m0/s1	409.479	GWEQQAXOIQTOQH-LRGNLBRXSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3				lincs	LSM-11310;	;formula	C23H27N3O4
chebi:128921				[(8R,9S,10R)-6-(cyclopropylmethyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)CC4CC4	UFBMXAGIJLNIBJ-HJOGWXRNSA-N	381.555	C24H35N3O	InChI=1S/C24H35N3O/c1-25(2)13-5-6-19-9-11-21(12-10-19)24-22-17-26(16-20-7-8-20)14-3-4-15-27(22)23(24)18-28/h9-12,20,22-24,28H,3-4,7-8,13-18H2,1-2H3/t22-,23-,24-/m0/s1				lincs	LSM-40473;	;formula	C24H35N3O
chebi:80616				N,N'-Diacetylhydrazine		C4H8N2O2	116.11850	InChI=1S/C4H8N2O2/c1-3(7)5-6-4(2)8/h1-2H3,(H,5,7)(H,6,8)	Diacetylhydrazine	CC(=O)NNC(C)=O	ZLHNYIHIHQEHJQ-UHFFFAOYSA-N		chebi:35363		cas	3148-73-0;	;kegg	C16622;	;formula	C4H8N2O2
chebi:124357				N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		InChI=1S/C32H44N4O5/c1-22-19-36(23(2)21-37)31(39)18-25-17-27(33-30(38)16-24-10-6-4-7-11-24)14-15-28(25)41-29(22)20-35(3)32(40)34-26-12-8-5-9-13-26/h4,6-7,10-11,14-15,17,22-23,26,29,37H,5,8-9,12-13,16,18-21H2,1-3H3,(H,33,38)(H,34,40)/t22-,23-,29-/m1/s1	564.717	JWXWRTLQHUTWJR-VDWGHMIBSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	C32H44N4O5		chebi:22160		lincs	LSM-35799;	;formula	C32H44N4O5
chebi:108986				2-[(3-ethyl-4-oxo-2-quinazolinyl)thio]acetic acid cyclohexyl ester		OEOSFQTZMPOJNI-UHFFFAOYSA-N	C18H22N2O3S	346.446	CCN1C(=O)C2=CC=CC=C2N=C1SCC(=O)OC3CCCCC3	InChI=1S/C18H22N2O3S/c1-2-20-17(22)14-10-6-7-11-15(14)19-18(20)24-12-16(21)23-13-8-4-3-5-9-13/h6-7,10-11,13H,2-5,8-9,12H2,1H3				lincs	LSM-20384;	;formula	C18H22N2O3S
chebi:33016				L-synephrine		YRCWQPVGYLYSOX-SECBINFHSA-N	(+)-p-hydroxy-alpha-[(methylamino)methyl]benzyl alcohol	(S)-4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol	167.20506	(+)-p-Synephrine	CNC[C@@H](O)c1ccc(O)cc1	C9H13NO2	InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m1/s1	4-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenol	(+)-Synephrine		chebi:29081		cas	532-80-9;	;beilstein	3198817	6055501;	;formula	C9H13NO2
chebi:127944				(1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-[oxo(2-pyridinyl)methyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		515.537	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)C(=O)C5=CC=CC=N5)C(=O)NC6=CC=C(C=C6)F)CO	InChI=1S/C28H26FN5O4/c1-38-19-9-10-20-22(12-19)32-25-23(13-35)34(27(37)31-18-7-5-17(29)6-8-18)16-28(24(20)25)14-33(15-28)26(36)21-4-2-3-11-30-21/h2-12,23,32,35H,13-16H2,1H3,(H,31,37)/t23-/m0/s1	C28H26FN5O4	GATATIFOBUODSE-QHCPKHFHSA-N				lincs	LSM-39500;	;formula	C28H26FN5O4
chebi:85818				triacylglycerol 46:5		C49H84O6	TAG 46:5	[*]C(=O)OCC(COC([*])=O)OC([*])=O	769.18766		chebi:17855		formula	C49H84O6
chebi:35854				valacyclovir		L-Valine, 2-((2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy)ethyl ester	C13H20N6O4	2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl L-valinate	324.33594	CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O	L-Valine ester with 9-((2-hydroxyethoxy)methyl)guanine	InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1	HDOVUKNUBWVHOX-QMMMGPOBSA-N		chebi:35855		cas	124832-26-4;	;wikipedia	Valacyclovir;	;lincs	LSM-5571;	;beilstein	8160931;	;formula	C13H20N6O4
chebi:87464				azophloxine		C18H13N3Na2O8S2	C.I. Acid Red 1	InChI=1S/C18H15N3O8S2.2Na/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12;;/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2	amidonaphthol red G	WXLFIFHRGFOVCD-UHFFFAOYSA-L	C.I. Acid Red 1, disodium salt	disodium 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate	[Na+].[Na+].CC(=O)Nc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O	509.42100	C. I. Food Red 10	C.I. 18050	acid red 1	Disodium 5-acetylamino-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonate				cas	3734-67-6;	;pmid	25262487	25813637	26183343;	;formula	C18H13N3Na2O8S2;	;reaxys	4121767
chebi:77842				stipitatate(1-)		stipitatate	C8H5O5	ANEBWDNUQVPSJT-UHFFFAOYSA-M	3,6-dihydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate	Oc1cc(cc(O)c(=O)c1)C([O-])=O	181.12280	InChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,9H,(H,10,11)(H,12,13)/p-1		chebi:35975	chebi:36059		formula	C8H5O5
chebi:102683				2-[(1S,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C20H20FNO7S	437.441	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)O	BOKKRFULVUTARF-JQIPDMGMSA-N	InChI=1S/C20H20FNO7S/c21-11-1-4-14(5-2-11)30(26,27)22-12-3-6-17-15(7-12)16-8-13(9-19(24)25)28-18(10-23)20(16)29-17/h1-7,13,16,18,20,22-23H,8-10H2,(H,24,25)/t13-,16-,18-,20+/m0/s1		chebi:35358		lincs	LSM-14030;	;formula	C20H20FNO7S
chebi:355715		chebi:39586		4-nitrophenyl-beta-D-galactoside		1-O-[P-Nitrophenyl]-Beta-D-Galactopyranose	InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1	4-Nitrophenylgalactoside	p-Nitrophenyl-beta-D-galactoside	OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O	4-Nitrophenyl-beta-D-galactopyranoside	1-O-(4-nitrophenyl)-beta-D-galactopyranose	p-Nitrophenyl beta-D-galactopyranoside	C12H15NO8	IFBHRQDFSNCLOZ-YBXAARCKSA-N	1-O-(p-nitrophenyl)-beta-D-galactopyranose	1-O-(p-nitrophenyl)-beta-D-galactose	4-nitrophenyl-beta-D-galactopyranoside	1-O-(4-nitrophenyl)-beta-D-galactose	301.24940		chebi:28034		beilstein	92213;	;kegg	C04452;	;formula	C12H15NO8	301.24940;	;cas	3150-24-1;	;drugbank	DB02632;	;pmid	19913595
chebi:67841				Marinoquinoline C		PWTJJPSHOLKBPE-UHFFFAOYSA-N	C18H14N2	258.31720	C(c1ccccc1)c1nc2ccccc2c2cc[nH]c12	4-Benzyl-3H-pyrrolo[2,3-c]quinoline	InChI=1S/C18H14N2/c1-2-6-13(7-3-1)12-17-18-15(10-11-19-18)14-8-4-5-9-16(14)20-17/h1-11,19H,12H2				pmid	21456549;	;formula	C18H14N2
chebi:122106				N-[3,4-dihydro-2H-quinolin-1-yl(sulfanylidene)methyl]-2-(3-methylphenoxy)acetamide		340.441	CC1=CC(=CC=C1)OCC(=O)NC(=S)N2CCCC3=CC=CC=C32	C19H20N2O2S	InChI=1S/C19H20N2O2S/c1-14-6-4-9-16(12-14)23-13-18(22)20-19(24)21-11-5-8-15-7-2-3-10-17(15)21/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,20,22,24)	MIFCIOSXIXIIRZ-UHFFFAOYSA-N				lincs	LSM-33549;	;formula	C19H20N2O2S
chebi:60414				Ins-1-P-Cer(t18:0/2,3-OH-24:0)		IPC-4 (C24)	C48H96NO14P	InChI=1S/C48H96NO14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(51)41(53)48(59)49-37(36-62-64(60,61)63-47-45(57)43(55)42(54)44(56)46(47)58)40(52)38(50)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-47,50-58H,3-36H2,1-2H3,(H,49,59)(H,60,61)/t37-,38-,39+,40-,41-,42-,43-,44+,45+,46+,47-/m0/s1	inositol-P-ceramide D (C24)	942.24790	IPC-D (C24)	(2S,3S,4S)-2-{[(2S,3R)-2,3-dihydroxytetracosanoyl]amino}-3,4-dihydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate	CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC	(2S,3S,4S)-2-{[(2S,3R)-2,3-dihydroxytetracosanoyl]amino}-3,4-dihydroxyoctadecyl 1D-myo-inositol hydrogen phosphate	IFSVZMZUQHMLDK-AFKJTDKASA-N	inositol-P-ceramide D (18:0/24:0)		chebi:60245		pmid	18296751	9368039;	;formula	C48H96NO14P
chebi:6964				Molinate		CCSC(=O)N1CCCCCC1	C9H17NOS	Ordram	187.304	DEDOPGXGGQYYMW-UHFFFAOYSA-N	InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3	Molinate				cas	2212-67-1;	;kegg	C11086;	;formula	C9H17NOS
chebi:15789		chebi:19230	chebi:846	chebi:11393		2'-O-methyllicodione		2'-O-Methyllicodione	286.27940	C16H14O5	InChI=1S/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3	DMOSJPZKOKLUKK-UHFFFAOYSA-N	COc1cc(O)ccc1C(=O)CC(=O)c1ccc(O)cc1	1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propane-1,3-dione		chebi:71230	chebi:67265	chebi:76224	chebi:35618		kegg	C02922;	;formula	C16H14O5;	;lipid_maps_instance	LMPK12120397;	;beilstein	3619661;	;reaxys	3619661;	;knapsack	C00006995;	;metacyc	CPD-4302
chebi:81729				Methyridine		C8H11NO	COCCc1ccccn1	137.17900	InChI=1S/C8H11NO/c1-10-7-5-8-4-2-3-6-9-8/h2-4,6H,5,7H2,1H3	QRBVCAWHUSTDOT-UHFFFAOYSA-N				cas	114-91-0;	;kegg	C18396;	;formula	C8H11NO
chebi:88192				Sirius red 4B (acid form)		631.639	Solaminrot 4B free acid	7-benzamido-4-hydroxy-3-({4-[(4-sulfophenyl)diazenyl]phenyl}diazenyl)naphthalene-2-sulfonic acid	Solaminrot 4B (acid form)	IGXZMQCLUNTWCC-HSBKYFPUSA-N	Sirius red 4B free acid	C12=CC=C(C=C1C=C(C(=C2O)/N=N/C=3C=CC(=CC3)/N=N/C=4C=CC(=CC4)S(O)(=O)=O)S(O)(=O)=O)NC(C=5C=CC=CC5)=O	InChI=1S/C29H21N5O8S2/c35-28-25-15-12-23(30-29(36)18-4-2-1-3-5-18)16-19(25)17-26(44(40,41)42)27(28)34-33-21-8-6-20(7-9-21)31-32-22-10-13-24(14-11-22)43(37,38)39/h1-17,35H,(H,30,36)(H,37,38,39)(H,40,41,42)/b32-31+,34-33+	Direct Red 81 (acid form)	C29H21N5O8S2	Direct Red 81 free acid	7-(Benzoylamino)-4-hydroxy-3-((4-((4-sulfophenyl)azo)phenyl)azo)-2-naphthalenesulfonic acid		chebi:36336	chebi:22702		cas	25188-42-5;	;formula	C29H21N5O8S2
chebi:127942				1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO	561.673	InChI=1S/C31H39N5O5/c1-19(2)32-30(39)33-23-13-14-27-25(15-23)29(38)36(21(4)18-37)16-20(3)28(41-27)17-35(5)31(40)34-26-12-8-10-22-9-6-7-11-24(22)26/h6-15,19-21,28,37H,16-18H2,1-5H3,(H,34,40)(H2,32,33,39)/t20-,21-,28-/m0/s1	C31H39N5O5	KYHZFTDIMWCHFE-CZBREUMFSA-N				lincs	LSM-39498;	;formula	C31H39N5O5
chebi:59563				beta-D-Gal-(1->4)-D-Man		beta-Galp-(1->4)-Manp	C12H22O11	beta-D-galactopyranosyl-(1->4)-D-mannopyranose	beta-D-Galp-(1->4)-D-Manp	GUBGYTABKSRVRQ-GAQSDDIXSA-N	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8+,9-,10-,11?,12+/m1/s1	beta-galactopyranosyl-(1->4)-mannopyranose	4-O-beta-D-galactopyranosyl-D-mannopyranose	342.29650	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	beta-D-galactosyl-(1->4)-D-mannose				pmid	19913595	1719024;	;formula	C12H22O11
chebi:57275				dTDP-D-galactose(2-)		C16H24N2O16P2	InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-2/t7-,8+,9+,10+,11-,12-,13+,15?/m0/s1	Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	YSYKRGRSMLTJNL-VXZFDXESSA-L	thymidine 5'-[3-(D-galactopyranosyl) diphosphate]	562.31310				formula	C16H24N2O16P2
chebi:52975				trans-2-hexacosenoyl-CoA		1144.19300	(2E)-hexacos-2-enoyl-CoA	trans-2-hexacosenoyl-coenzyme A	(E)-2-hexacosenoyl-CoA	C47H84N7O17P3S	CCCCCCCCCCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	trans-hexacos-2-enoyl-coenzyme A	(E)-hexacos-2-enoyl-CoA	InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b27-26+/t36-,40-,41-,42+,46-/m1/s1	trans-hexacos-2-enoyl-CoA	GGUUXBBWTGIIGE-KESUDTCVSA-N	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-hexacos-2-enoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(2E)-hexacos-2-enoyl-coenzyme A		chebi:61910	chebi:50998		formula	C47H84N7O17P3S
chebi:113624				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	VPWIZKHQYUSQSD-JVAKCPTJSA-N	C30H34N4O6	InChI=1S/C30H34N4O6/c1-19-14-34(20(2)17-35)30(37)24-13-23(32-29(36)22-8-10-31-11-9-22)5-7-25(24)40-28(19)16-33(3)15-21-4-6-26-27(12-21)39-18-38-26/h4-13,19-20,28,35H,14-18H2,1-3H3,(H,32,36)/t19-,20-,28-/m0/s1	546.615				lincs	LSM-25056;	;formula	C30H34N4O6
chebi:104021				2-[3-(2,3-dichlorophenoxy)propylamino]ethanol		QVEIRCZEBQRCTR-UHFFFAOYSA-N	C11H15Cl2NO2	264.149	InChI=1S/C11H15Cl2NO2/c12-9-3-1-4-10(11(9)13)16-8-2-5-14-6-7-15/h1,3-4,14-15H,2,5-8H2	C1=CC(=C(C(=C1)Cl)Cl)OCCCNCCO		chebi:23697		lincs	LSM-15377;	;formula	C11H15Cl2NO2
chebi:131272				N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methoxybenzamide		COC1=CC=CC(=C1)C(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F	329.702	InChI=1S/C15H11ClF3NO2/c1-22-11-4-2-3-9(7-11)14(21)20-10-5-6-13(16)12(8-10)15(17,18)19/h2-8H,1H3,(H,20,21)	UZNHUNNBLYGPBF-UHFFFAOYSA-N	C15H11ClF3NO2		chebi:22702		lincs	LSM-25709;	;formula	C15H11ClF3NO2
chebi:29657				Nosiheptide		InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,65-67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/b23-5-/t20-,25-,31+,33?,36+/m1/s1	C\\C=C1/NC(=O)[C@@H](NC(=O)c2csc(n2)-c2cc(O)c(nc2-c2csc(n2)[C@@H]2CSC(=O)c3[nH]c4cccc(COC(=O)C(O)C[C@@H](NC(=O)c5csc1n5)c1nc(cs1)C(=O)N2)c4c3C)-c1nc(cs1)C(=O)NC(=C)C(N)=O)[C@@H](C)O	C51H43N13O12S6	OQAOHXRUMXWDLQ-HWXLCPHQSA-N	Nosiheptide				cas	56377-79-8;	;kegg	D02392	C12053;	;knapsack	C00000752;	;formula	C51H43N13O12S6
chebi:15499		chebi:1813	chebi:11979	chebi:20349		4-coumaroyl-CoA		InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1	4-Hydroxycinnamoyl-CoA	C30H42N7O18P3S	913.67814	4-Coumaroyl-coa	4-Coumaroyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1ccc(O)cc1	DMZOKBALNZWDKI-FUEUKBNZSA-N	4-Coumaroyl-CoA		chebi:19573		kegg	C00223;	;knapsack	C00007280;	;formula	C30H42N7O18P3S;	;reaxys	7683149
chebi:58497				N-acyl-L-aspartate(2-)		C5H4NO5R	[O-]C(=O)C[C@H](NC([*])=O)C([O-])=O	158.08900		chebi:28965		formula	C5H4NO5R
chebi:40476				2-amino-3-methyl-1-pyrrolidin-1-ylbutan-1-one		IHBAVXVTGLANPI-QMMMGPOBSA-N	(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-amine	[H]N([H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]	2-AMINO-3-METHYL-1-PYRROLIDIN-1-YL-BUTAN-1-ONE	C9H18N2O	170.25210	InChI=1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/m0/s1				pdbechem	A3M;	;formula	C9H18N2O
chebi:109300				3-[2-(1-azepanyl)-9-methyl-4-oxo-3-pyrido[1,2-a]pyrimidinyl]-2-cyano-N-(2-furanylmethyl)-2-propenamide		NYIFFEFWAYPYMW-UHFFFAOYSA-N	C24H25N5O3	InChI=1S/C24H25N5O3/c1-17-8-6-12-29-21(17)27-22(28-10-4-2-3-5-11-28)20(24(29)31)14-18(15-25)23(30)26-16-19-9-7-13-32-19/h6-9,12-14H,2-5,10-11,16H2,1H3,(H,26,30)	CC1=CC=CN2C1=NC(=C(C2=O)C=C(C#N)C(=O)NCC3=CC=CO3)N4CCCCCC4	431.488				lincs	LSM-20698;	;formula	C24H25N5O3
chebi:118113				2-[(2S,5S,6S)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(2-pyridinylmethyl)acetamide		InChI=1S/C21H24F2N4O4/c22-13-4-6-16(23)18(9-13)27-21(30)26-17-7-5-15(31-19(17)12-28)10-20(29)25-11-14-3-1-2-8-24-14/h1-4,6,8-9,15,17,19,28H,5,7,10-12H2,(H,25,29)(H2,26,27,30)/t15-,17-,19+/m0/s1	UBYVOLAQIVZNTP-VDZJLULYSA-N	434.437	C1C[C@@H]([C@H](O[C@@H]1CC(=O)NCC2=CC=CC=N2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	C21H24F2N4O4				lincs	LSM-29562;	;formula	C21H24F2N4O4
chebi:121185				N-(1,3-benzothiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]thio]acetamide		CN1C(=NN=C1SCC(=O)NC2=NC3=CC=CC=C3S2)C4=CC=C(C=C4)OC	411.503	C19H17N5O2S2	PYSKJATUHYOBIU-UHFFFAOYSA-N	InChI=1S/C19H17N5O2S2/c1-24-17(12-7-9-13(26-2)10-8-12)22-23-19(24)27-11-16(25)21-18-20-14-5-3-4-6-15(14)28-18/h3-10H,11H2,1-2H3,(H,20,21,25)				lincs	LSM-32628;	;formula	C19H17N5O2S2
chebi:101586				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		C21H29N3O4	CC(C)NC(=O)N[C@H]1C=C[C@H](O[C@H]1CO)CC(=O)NC2CC3=CC=CC=C3C2	387.473	InChI=1S/C21H29N3O4/c1-13(2)22-21(27)24-18-8-7-17(28-19(18)12-25)11-20(26)23-16-9-14-5-3-4-6-15(14)10-16/h3-8,13,16-19,25H,9-12H2,1-2H3,(H,23,26)(H2,22,24,27)/t17-,18-,19-/m0/s1	PBTCYEHOLZFKGG-FHWLQOOXSA-N				lincs	LSM-12949;	;formula	C21H29N3O4
chebi:90995				12(S)-HETrE		YYIXZLMPKIFFGQ-ONNNWOQGSA-N	C(CCC(O)=O)CCC\\C=C/C=C/[C@H](C/C=C\\CCCCC)O	322.483	C20H34O3	(12S)-hydroxy-(8Z,10E,14Z)-eicosatrienoic acid	(8Z,10E,12S,14Z)-12-hydroxyicosa-8,10,14-trienoic acid	12S-HETrE	InChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h8,10-11,13-14,17,19,21H,2-7,9,12,15-16,18H2,1H3,(H,22,23)/b11-8-,13-10-,17-14+/t19-/m0/s1	(12S)-hydroxy-(8Z,10E,14Z)-icosatrienoic acid		chebi:72793		pmid	7852839	22984144;	;formula	C20H34O3
chebi:80386				3-Oxostearoyl-[acp]		CCCCCCCCCCCCCCCC(=O)CC(=O)S[*]	beta-Ketostearoyl-[acp]	3-Ketostearoyl-[acp]	313.51800	C18H33O2S	3-Oxooctadecanoyl-[acp]				kegg	C16219;	;formula	C18H33O2S
chebi:36167				dipicolinate(2-)		C7H3NO4	pyridine-2,6-dicarboxylate	[O-]C(=O)c1cccc(n1)C([O-])=O	InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2	WJJMNDUMQPNECX-UHFFFAOYSA-L	dipicolinate	165.10410		chebi:36173		beilstein	4137659;	;gmelin	328957;	;formula	C7H3NO4
chebi:61784				alpha-L-Rhap-(1->3)-D-glucitol		C[C@@H]1O[C@@H](O[C@H]([C@@H](O)CO)[C@H](O)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O	C12H24O10	3-O-(6-deoxy-alpha-L-mannopyranosyl)-D-glucitol	InChI=1S/C12H24O10/c1-4-7(17)9(19)10(20)12(21-4)22-11(6(16)3-14)8(18)5(15)2-13/h4-20H,2-3H2,1H3/t4-,5+,6-,7-,8+,9+,10+,11+,12-/m0/s1	3-O-(alpha-L-rhamnopyranosyl)-D-glucitol	alpha-L-Rha-(1->3)-D-glucitol	alpha-L-rhamnopyranosyl-(1->3)-D-glucitol	328.31300	alpha-L-rhamnosyl-(1->3)-D-glucitol	AUVBVDCQLOSJED-YMKBBEOCSA-N		chebi:27848		formula	C12H24O10
chebi:128538				2-cyclopropyl-1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(pyridin-4-ylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		460.569	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)CC5=CC=NC=C5)C(=O)CC6CC6)CO	C27H32N4O3	BUWFSNNSDIMSNN-HSZRJFAPSA-N	InChI=1S/C27H32N4O3/c1-29-22-12-20(34-2)5-6-21(22)25-26(29)23(14-32)31(24(33)11-18-3-4-18)17-27(25)15-30(16-27)13-19-7-9-28-10-8-19/h5-10,12,18,23,32H,3-4,11,13-17H2,1-2H3/t23-/m1/s1				lincs	LSM-40092;	;formula	C27H32N4O3
chebi:89502				PC(24:1(15Z)/18:1(9Z))		GPCho(24:1w9/18:1w9)	C([C@@](COC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(42:2)	GPCho(24:1/18:1)	PC(24:1/18:1)	PC(24:1w9/18:1w9)	Lecithin	PC(42:2)	PC(24:1n9/18:1n9)	1-Nervonoyl-2-oleoyl-sn-glycero-3-phosphocholine	C50H96NO8P	InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h20-22,28,48H,6-19,23-27,29-47H2,1-5H3/b22-20-,28-21-/t48-/m1/s1	Phosphatidylcholine(24:1w9/18:1w9)	Phosphatidylcholine(42:2)	Phosphatidylcholine(24:1/18:1)	RYDOABFPJPYSFY-JXSZFMCPSA-N	870.275	Phosphatidylcholine(24:1n9/18:1n9)	GPCho(24:1n9/18:1n9)	PC aa C42:2	trimethyl(2-{[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)azanium		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08795;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H96NO8P;	;pmid	24023812
chebi:63452				midostaurin		benzoylstaurosporine	C35H30N4O4	N-[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-yl]-N-methylbenzamide	PKC 412	CGP-41251	570.63710	CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1	midostaurin	CGP 41251	BMGQWWVMWDBQGC-IIFHNQTCSA-N	4'-N-benzoylstaurosporine	PKC412	InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1		chebi:74222	chebi:22702		wikipedia	Midostaurin;	;lincs	LSM-2287;	;kegg	D05029;	;formula	C35H30N4O4;	;cas	120685-11-2;	;pmid	20980353;	;reaxys	7345336
chebi:114754				N-(3,4-dimethyl-5-isoxazolyl)-4-[(3-oxo-3-pyridin-4-ylprop-1-enyl)amino]benzenesulfonamide		C19H18N4O4S	KGCFJXZHRBCKRK-UHFFFAOYSA-N	398.437	InChI=1S/C19H18N4O4S/c1-13-14(2)22-27-19(13)23-28(25,26)17-5-3-16(4-6-17)21-12-9-18(24)15-7-10-20-11-8-15/h3-12,21,23H,1-2H3	CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC=CC(=O)C3=CC=NC=C3		chebi:35358		lincs	LSM-26216;	;formula	C19H18N4O4S
chebi:74733				6-methyluracil		InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)	6-methylpyrimidine-2,4(1H,3H)-dione	126.11330	Cc1cc(=O)[nH]c(=O)[nH]1	SHVCSCWHWMSGTE-UHFFFAOYSA-N	C5H6N2O2				cas	626-48-2;	;pmid	7914250	631300	8502749;	;formula	C5H6N2O2;	;reaxys	115647
chebi:97927				N-[(2S,3R)-4-[(4-fluorophenyl)carbamoyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyloxane-4-carboxamide		453.548	C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)C(=O)C2CCOCC2)OC	InChI=1S/C23H36FN3O5/c1-16(21(31-4)14-26(3)22(29)18-9-11-32-12-10-18)13-27(17(2)15-28)23(30)25-20-7-5-19(24)6-8-20/h5-8,16-18,21,28H,9-15H2,1-4H3,(H,25,30)/t16-,17+,21-/m1/s1	OIIKGOKDOCINHJ-LLGFUMIMSA-N	C23H36FN3O5				lincs	LSM-9306;	;formula	C23H36FN3O5
chebi:79152				oscr#30		17-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-heptadecanoic acid	C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O	416.59190	17-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]heptadecanoic acid	InChI=1S/C23H44O6/c1-19-20(24)18-21(25)23(29-19)28-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(26)27/h19-21,23-25H,2-18H2,1H3,(H,26,27)/t19-,20+,21+,23+/m0/s1	C23H44O6	CESZWWHNRSDDNY-ZZLPTCMGSA-N		chebi:25384		smid	oscr%2330;	;cas	1355684-09-1;	;pmid	22239548;	;formula	C23H44O6;	;reaxys	22233466
chebi:85143				cyanidin 3-O-(2''-O-galloyl-beta-D-galactopyranoside)		601.48860	WUJWGTHCPFBYPP-WZGYZDFVSA-O	OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H]1O	2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 2-O-(3,4,5-trihydroxybenzoyl)-beta-D-galactopyranoside	C28H25O15	InChI=1S/C28H24O15/c29-9-21-23(37)24(38)26(43-27(39)11-4-17(34)22(36)18(35)5-11)28(42-21)41-20-8-13-15(32)6-12(30)7-19(13)40-25(20)10-1-2-14(31)16(33)3-10/h1-8,21,23-24,26,28-29,37-38H,9H2,(H6-,30,31,32,33,34,35,36,39)/p+1/t21-,23+,24+,26-,28-/m1/s1		chebi:37576	chebi:28034		reaxys	5371568;	;formula	C28H25O15
chebi:21458				N-[(9-beta-D-ribofuranosylpurin-6-yl)-N-methylcarbamoyl]threonine		N-((9-beta-D-ribofuranosylpurine-6-yl)N-methyl-carbamoyl)threonine		chebi:36989		formula	
chebi:114550				N-(2-furanylmethyl)-8-methoxy-5H-pyrimido[5,4-b]indol-4-amine		294.309	NBVXPAQAUTYTPT-UHFFFAOYSA-N	COC1=CC2=C(C=C1)NC3=C2N=CN=C3NCC4=CC=CO4	C16H14N4O2	InChI=1S/C16H14N4O2/c1-21-10-4-5-13-12(7-10)14-15(20-13)16(19-9-18-14)17-8-11-3-2-6-22-11/h2-7,9,20H,8H2,1H3,(H,17,18,19)				lincs	LSM-26011;	;formula	C16H14N4O2
chebi:39328				(S,S)-hexythiazox		352.87962	XGWIJUOSCAQSSV-XHDPSFHLSA-N	C[C@H]1[C@@H](SC(=O)N1C(=O)NC1CCCCC1)c1ccc(Cl)cc1	InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1	(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide	C17H21ClN2O2S		chebi:39326		beilstein	9001643;	;cas	78587-05-0;	;kegg	C18467;	;formula	C17H21ClN2O2S
chebi:36551				tetra-tert-butyltetrahedrane		XMHGFBLEMNQVKR-UHFFFAOYSA-N	tetrakis(1,1-dimethylethyl)tricyclo[1.1.0.0(2,4)]butane	CC(C)(C)C12C3(C(C)(C)C)C1(C(C)(C)C)C23C(C)(C)C	276.49984	InChI=1S/C20H36/c1-13(2,3)17-18(14(4,5)6)19(17,15(7,8)9)20(17,18)16(10,11)12/h1-12H3	1,2,3,4-tetra-tert-butyltricyclo[1.1.0.0(2,4)]butane	tetrakis(t-butyl)tricyclo[1.1.0.0(2,4)]butane	C20H36	tetra-tert-butyltetrahedrane				cas	66809-06-1;	;beilstein	1934041;	;reaxys	1934041;	;formula	C20H36;	;pmid	11271519
chebi:17660		chebi:46485	chebi:60795	chebi:21866	chebi:12658	chebi:12669	chebi:7407		N(6)-dimethylallyladenine		6-(gamma,gamma-Dimethylallylamino)purine	N6-(delta2-Isopentenyl)-adenine	isopentenyl adenine	N(6)-dimethylallyladenine	N-(3-methylbut-2-en-1-yl)-7H-purin-6-amine	N6-(3-methylbut-2-enyl)adenine	N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine	203.24370	isopentenyladenine	N6-Dimethylallyladenine	6-(3-methyl-2-buten-1-ylamino)purine	C10H13N5	HYVABZIGRDEKCD-UHFFFAOYSA-N	CC(C)=CCNc1ncnc2[nH]cnc12	N6-isopentenyladenine	N6-(delta2-isopentenyl)adenine	(3-methyl-but-2-enyl)-(7(9)H-purin-6-yl)-amine	InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)	N6-(3-Methylbut-2-enyl)adenine	N(6)-(Delta2-isopentenyl)adenine	iP				pdbechem	ZIP;	;kegg	C04083;	;formula	C10H13N5;	;cas	2365-40-4;	;drugbank	DB08768;	;reaxys	526804;	;knapsack	C00000094
chebi:30104				diazanetriide		hydrazinetriide	InChI=1S/HN2/c1-2/h1H/q-3	HN2	NNH(3-)	[H][N-][N--]	29.02142	diazanetriide	ZKUIGRIXKYUMMF-UHFFFAOYSA-N				formula	HN2
chebi:101445				(3R)-2-[(R)-tert-butylsulfinyl]-N-cyclopentyl-4-[3-[4-[dimethylamino(oxo)methyl]phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		BQTKZBMOPJVAHJ-WXTZLZKPSA-N	InChI=1S/C34H42N4O4S/c1-34(2,3)43(42)38-21-26-20-28(32(40)35-27-11-6-7-12-27)36-31(30(26)29(38)17-18-39)25-10-8-9-24(19-25)22-13-15-23(16-14-22)33(41)37(4)5/h8-10,13-16,19-20,27,29,39H,6-7,11-12,17-18,21H2,1-5H3,(H,35,40)/t29-,43-/m1/s1	C34H42N4O4S	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C(=O)N(C)C)C(=O)NC5CCCC5	602.789				lincs	LSM-12808;	;formula	C34H42N4O4S
chebi:104643				1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		XLNHBFSEXGTYPK-ILSPQUDCSA-N	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H](CCCCO1)C)[C@@H](C)CO)C	C33H48N4O7	InChI=1S/C33H48N4O7/c1-6-14-36(5)19-31-22(2)18-37(23(3)20-38)32(39)27-16-25(10-12-28(27)44-24(4)9-7-8-15-41-31)34-33(40)35-26-11-13-29-30(17-26)43-21-42-29/h10-13,16-17,22-24,31,38H,6-9,14-15,18-21H2,1-5H3,(H2,34,35,40)/t22-,23-,24-,31+/m0/s1	612.758		chebi:24995		lincs	LSM-16006;	;formula	C33H48N4O7
chebi:102468				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		C30H33N3O6	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCCC5=CC=CC=C5	FOSRSIPYUZSGIW-ACEYUQJJSA-N	531.601	InChI=1S/C30H33N3O6/c1-37-22-10-7-20(8-11-22)32-30(36)33-21-9-12-26-24(15-21)25-16-23(38-27(18-34)29(25)39-26)17-28(35)31-14-13-19-5-3-2-4-6-19/h2-12,15,23,25,27,29,34H,13-14,16-18H2,1H3,(H,31,35)(H2,32,33,36)/t23-,25-,27-,29+/m1/s1				lincs	LSM-13818;	;formula	C30H33N3O6
chebi:65131		chebi:74580		(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA		(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-coenzyme A	InChI=1S/C45H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1	1-(3-oxo-6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl)-CoA	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-oxo-C24:6(omega-3)-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosa-6,9,12,15,18,21-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}	CoA(24:6(6Z,9Z,12Z,15Z,18Z,21Z)(3Ke))	(6Z,9Z,12Z,15Z,18Z,21Z)-3-Oxotetracosahexa-6,9,12,15,18,21-enoyl-CoA	C45H68N7O18P3S	1120.04400	(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosa-6,9,12,15,18,21-hexaenoyl-CoA	(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosa-6,9,12,15,18,21-hexaenoyl-coenzyme A	3-keto-THA-CoA	DNHDPAXPQGYGIJ-KWFBMMABSA-N		chebi:15489	chebi:51006	chebi:33184		kegg	C16376;	;formula	C45H68N7O18P3S;	;lipid_maps_instance	LMFA07050068
chebi:89955				PC(P-18:0/20:4(8Z,11Z,14Z,17Z))		PC aa C38:4	YPAPIRJFGNBODV-AMFPDOHCSA-N	1-(1-Enyl-stearoyl)-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine	Lecithin	Phosphatidylcholine(18:0/20:4)	Phosphatidylcholine(18:0/20:4w3)	InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25,27,38,41,45H,6-7,9,11-13,15,17-19,21,23-24,26,28-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,22-20-,27-25-,41-38-	PC(18:0/20:4)	PC(18:0/20:4n3)	GPCho(18:0/20:4n3)	PC(18:0/20:4w3)	GPCho(18:0/20:4)	Phosphatidylcholine(38:4)	1-(1-Enyl-stearoyl)-2-eicsoate	GPCho(18:0/20:4w3)	1-(1-Enyl-stearoyl)-2-eicsoic acid	PC(38:4)	Phosphatidylcholine(18:0/20:4n3)	794.137	C46H84NO7P	GPCho(38:4)	C(C(CO/C=C\\CCCCCCCCCCCCCCCC)OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)OP([O-])(=O)OCC[N+](C)(C)C	[2-({2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium		chebi:36313		hmdb	HMDB11254;	;pmid	24023812;	;formula	C46H84NO7P
chebi:81941				prosulfocarb		CCCN(CCC)C(=O)SCc1ccccc1	InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3	C14H21NOS	NQLVQOSNDJXLKG-UHFFFAOYSA-N	251.38800	S-benzyl dipropylcarbamothioate				pesticides	prosulfocarb;	;kegg	C18760;	;formula	C14H21NOS;	;cas	52888-80-9;	;patent	US2011152098	WO2011075562;	;pmid	23180504	23423954;	;reaxys	4804364
chebi:68196				Libertellenone E		346.41740	(1beta,13alpha,18S)-1,9,18-Trihydroxy-6,18-epoxypimara-5,8(14),15-trien-7-one	C20H26O5	InChI=1S/C20H26O5/c1-5-17(2)8-9-20(24)11(10-17)13(22)14-15-18(3,16(23)25-14)7-6-12(21)19(15,20)4/h5,10,12,16,21,23-24H,1,6-9H2,2-4H3/t12-,16+,17+,18-,19+,20-/m1/s1	HLWYVYSGPCXCSB-ROEDYFHJSA-N	C[C@@]1(CC[C@@]2(O)C(=C1)C(=O)C1=C3[C@@](C)(CC[C@@H](O)[C@]23C)[C@@H](O)O1)C=C				pmid	21718054;	;formula	C20H26O5
chebi:63920				artemisinin derivative		artemisinin derivatives	Qinghaosu derivative	Qinghaosu derivatives		chebi:25702		
chebi:115327				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		GRFOSLOREGQSPJ-PFPZSTESSA-N	InChI=1S/C29H36N4O5S/c1-21-17-33(18-24-10-8-9-15-30-24)22(2)20-38-27-14-13-23(31-39(35,36)25-11-6-5-7-12-25)16-26(27)29(34)32(3)19-28(21)37-4/h5-16,21-22,28,31H,17-20H2,1-4H3/t21-,22+,28+/m0/s1	552.687	C29H36N4O5S	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=N4		chebi:24995		lincs	LSM-26784;	;formula	C29H36N4O5S
chebi:15625		chebi:8947	chebi:12743	chebi:22035	chebi:10906	chebi:12762		S-adenosylmethioninamine		S-Adenosyl-(5')-3-methylthiopropylamine	[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl](3-aminopropyl)(methyl)sulfonium	(3-aminopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfonium	ZUNBITIXDCPNSD-LSRJEVITSA-N	InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/t8-,10-,11-,14-,24?/m1/s1	355.43706	S-adenosylmethioninamine	C14H23N6O3S	(5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulfonium salt	S--adenosylmethioninamine	S-Adenosyl-3-methylthiopropylamine	(5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulfonium cation	C[S+](CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	(5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulfonium	S-Adenosylmethioninamine		chebi:22260		beilstein	4161053;	;cas	22365-13-5;	;kegg	C01137;	;formula	C14H23N6O3S
chebi:105752				7-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine		CCOC1=CC=C(C=C1)C2CC(N=C3N2NC(=N3)N)C4=CC(=CC=C4)OC	RZZCFDFNICSWCA-UHFFFAOYSA-N	C20H23N5O2	InChI=1S/C20H23N5O2/c1-3-27-15-9-7-13(8-10-15)18-12-17(14-5-4-6-16(11-14)26-2)22-20-23-19(21)24-25(18)20/h4-11,17-18H,3,12H2,1-2H3,(H3,21,22,23,24)	365.430				lincs	LSM-17114;	;formula	C20H23N5O2
chebi:16171		chebi:14647	chebi:12397	chebi:10433	chebi:13409	chebi:14646	chebi:22850	chebi:7557	chebi:25522		NMN zwitterion		Nicotinamide ribonucleotide	beta-Nicotinamide mononucleotide	3-(aminocarbonyl)-1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridinium	beta-Nicotinamide D-ribonucleotide	Nicotinamide D-ribonucleotide	NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O	3-(aminocarbonyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium, inner salt	C11H15N2O8P	DAYLJWODMCOQEW-TURQNECASA-N	Nicotinamide nucleotide	Nicotinamide mononucleotide	334.21924	InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1	beta-Nicotinamide ribonucleotide	3-carbamoyl-1-[5-O-(hydroxyphosphinato)-beta-D-ribofuranosyl]pyridinium	NMN				cas	1094-61-7;	;pdbechem	NMN;	;kegg	C00455;	;formula	C11H15N2O8P;	;beilstein	3570187;	;knapsack	C00019694
chebi:109019				1-methyl-N-[4-(4-morpholinyl)phenyl]-2-quinolinimine		CN1C(=NC2=CC=C(C=C2)N3CCOCC3)C=CC4=CC=CC=C41	QMQBIGNXUXRHPE-UHFFFAOYSA-N	319.401	InChI=1S/C20H21N3O/c1-22-19-5-3-2-4-16(19)6-11-20(22)21-17-7-9-18(10-8-17)23-12-14-24-15-13-23/h2-11H,12-15H2,1H3	C20H21N3O				lincs	LSM-20417;	;formula	C20H21N3O
chebi:62086				metamizole(1-)		[(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]methanesulfonate	metamizole anion	InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)/p-1	[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfonate	C13H16N3O4S	CN(CS([O-])(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O	N-(2,3-dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)-N-methylaminomethanesulfonate	(antipyrinylmethylamino)methanesulfonate	310.34900	LVWZTYCIRDMTEY-UHFFFAOYSA-M		chebi:33554		formula	C13H16N3O4S
chebi:30287				(3,4-dihydroxyphenyl)(triphenyl)arsonium		C24H20AsO2	Oc1ccc(cc1O)[As+](c1ccccc1)(c1ccccc1)c1ccccc1	415.33600	(3,4-DIHYDROXY-PHENYL)-TRIPHENYL-ARSONIUM	AYGYLFIDAXGERM-UHFFFAOYSA-O	(3,4-dihydroxyphenyl)(triphenyl)arsonium	InChI=1S/C24H19AsO2/c26-23-17-16-22(18-24(23)27)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H-,26,27)/p+1				drugbank	DB02086;	;pdbechem	TTO;	;formula	C24H20AsO2
chebi:22390				alpha-D-glucoside		alpha-D-glucosides	alpha-D-glucoside		chebi:35436		formula	
chebi:119866				2-[[6-(4-morpholinyl)-4-oxo-3-(phenylmethyl)-2-quinazolinyl]thio]acetic acid ethyl ester		InChI=1S/C23H25N3O4S/c1-2-30-21(27)16-31-23-24-20-9-8-18(25-10-12-29-13-11-25)14-19(20)22(28)26(23)15-17-6-4-3-5-7-17/h3-9,14H,2,10-13,15-16H2,1H3	C23H25N3O4S	WUSGLHPQYXIUHS-UHFFFAOYSA-N	CCOC(=O)CSC1=NC2=C(C=C(C=C2)N3CCOCC3)C(=O)N1CC4=CC=CC=C4	439.529				lincs	LSM-31310;	;formula	C23H25N3O4S
chebi:52167				hydrabamine dihydrochloride		Cl.Cl.[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)CNCCNC[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C(C)C	669.89300	C42H66Cl2N2	N,N'-di[abieta-8(14),9(11),12-trien-18-yl]ethane-1,2-diamine dihydrochloride	InChI=1S/C42H64N2.2ClH/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42;;/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3;2*1H/t37-,38-,39-,40-,41+,42+;;/m0../s1	FBGKIVBTDNVGQM-XFRAEFFKSA-N				cas	63087-59-2;	;beilstein	3847468;	;formula	C42H66Cl2N2
chebi:109132				1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]-N-[[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-triazolecarboxamide		CC1=CC(=CC=C1)COC2=CC=C(C=C2)C=NNC(=O)C3=C(N(N=N3)C4=NON=C4N)COC5=CC=C(C=C5)F	C27H23FN8O4	542.522	InChI=1S/C27H23FN8O4/c1-17-3-2-4-19(13-17)15-38-21-9-5-18(6-10-21)14-30-32-27(37)24-23(16-39-22-11-7-20(28)8-12-22)36(35-31-24)26-25(29)33-40-34-26/h2-14H,15-16H2,1H3,(H2,29,33)(H,32,37)	SOLWWSVYXLDYHK-UHFFFAOYSA-N		chebi:35618		lincs	LSM-20530;	;formula	C27H23FN8O4
chebi:75333				1-(2,4-dichlorobenzoyl)-1H-benzimidazole		Clc1ccc(c(Cl)c1)C(=O)n1cnc2ccccc12	C14H8Cl2N2O	1H-benzimidazol-1-yl(2,4-dichlorophenyl)methanone	InChI=1S/C14H8Cl2N2O/c15-9-5-6-10(11(16)7-9)14(19)18-8-17-12-3-1-2-4-13(12)18/h1-8H	291.13200	ZNHGFTFTCGPOKM-UHFFFAOYSA-N		chebi:23697	chebi:22702		formula	C14H8Cl2N2O
chebi:100083				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]benzenesulfonamide		488.555	C24H28N2O7S	C1COCCN1C(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5	CJNJMLGGDUQPOS-QSOCRCLWSA-N	InChI=1S/C24H28N2O7S/c27-15-22-24-20(13-17(32-22)14-23(28)26-8-10-31-11-9-26)19-12-16(6-7-21(19)33-24)25-34(29,30)18-4-2-1-3-5-18/h1-7,12,17,20,22,24-25,27H,8-11,13-15H2/t17-,20-,22-,24+/m1/s1		chebi:35358		lincs	LSM-11462;	;formula	C24H28N2O7S
chebi:100214				LSM-11591		BENJSVFNXVDSQO-BBANNHEPSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CC4=CC=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	C34H39N3O4	InChI=1S/C34H39N3O4/c1-23-19-37(24(2)21-38)34(40)33-32(28-16-10-11-17-29(28)36(33)4)27-15-9-8-14-26(27)22-41-30(23)20-35(3)31(39)18-25-12-6-5-7-13-25/h5-17,23-24,30,38H,18-22H2,1-4H3/t23-,24+,30-/m0/s1	553.692		chebi:46867		lincs	LSM-11591;	;formula	C34H39N3O4
chebi:24577				hexaric acid		hexaric acid	hexaric acids		chebi:22290		formula	
chebi:84349				2-hydroxyicosenoate		C20H37O3	2-hydroxyeicosenoate	325.5060	2-OH-20:1(1-)	OC([*])C([O-])=O		chebi:131870	chebi:76176	chebi:57560		formula	C20H37O3
chebi:85797				N-capryloyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine		CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)CCCCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	842.17670	N-octanoyl-1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine	C47H88NO9P	CWPRYKPQPOWVHW-CKEWFYKPSA-N	(16R)-13-hydroxy-8,13,19-trioxo-12,14,18-trioxa-9-aza-13lambda(5)-phosphatetratriacontan-16-yl (9Z,12Z)-octadeca-9,12-dienoate	InChI=1S/C47H88NO9P/c1-4-7-10-13-15-17-19-21-22-24-26-28-30-33-36-39-47(51)57-44(43-56-58(52,53)55-41-40-48-45(49)37-34-31-12-9-6-3)42-54-46(50)38-35-32-29-27-25-23-20-18-16-14-11-8-5-2/h15,17,21-22,44H,4-14,16,18-20,23-43H2,1-3H3,(H,48,49)(H,52,53)/b17-15-,22-21-/t44-/m1/s1		chebi:61232		formula	C47H88NO9P
chebi:61189				beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)]-D-GlcpNAc		2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose	LDN-DF	beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->3)]-D-GlcNAc	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose	GalNAc(beta1-4)[Fuc(alpha1-2)Fuc(alpha1-3)]GlcNAc	N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)]-N-acetyl-D-glucosamine	YRVBJXGKYIQPJT-SIMWWNMBSA-N	C28H48N2O19	InChI=1S/C28H48N2O19/c1-7-15(35)19(39)21(41)27(43-7)49-24-20(40)16(36)8(2)44-28(24)48-23-14(30-10(4)34)25(42)45-12(6-32)22(23)47-26-13(29-9(3)33)18(38)17(37)11(5-31)46-26/h7-8,11-28,31-32,35-42H,5-6H2,1-4H3,(H,29,33)(H,30,34)/t7-,8-,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21-,22+,23+,24-,25?,26-,27-,28-/m0/s1	716.68270	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	GalNAcbeta1-4(Fucalpha1-2Fucalpha1-3)GlcNAc				kegg	G11188;	;pmid	22241826	14500488	11254599;	;formula	C28H48N2O19
chebi:68820				alpha-D-ribose 1-methylphosphonate 5-phosphate		RITBIFGLPRFTSB-KVTDHHQDSA-N	C6H14O10P2	CP(O)(=O)O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	308.11690	1-O-[hydroxy(methyl)phosphoryl]-5-O-phosphono-alpha-D-ribofuranose	InChI=1S/C6H14O10P2/c1-17(9,10)16-6-5(8)4(7)3(15-6)2-14-18(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H2,11,12,13)/t3-,4-,5-,6-/m1/s1				metacyc	CPD0-2480;	;formula	C6H14O10P2
chebi:126465				LSM-38029		C22H25N3O2	363.454	CC=CC1=CC=C(C=C1)C2[C@H]3CNC[C@@H]2N3C(=O)NC4=CC(=CC=C4)OC	MTMZDUHOOXWDOG-WCRBZPEASA-N	InChI=1S/C22H25N3O2/c1-3-5-15-8-10-16(11-9-15)21-19-13-23-14-20(21)25(19)22(26)24-17-6-4-7-18(12-17)27-2/h3-12,19-21,23H,13-14H2,1-2H3,(H,24,26)/t19-,20+,21?				lincs	LSM-38029;	;formula	C22H25N3O2
chebi:124069				1-[[(2R,3R)-8-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	C30H40FN5O5	569.669	ZRCDNGSFFJIYNS-DVHCVUMVSA-N	InChI=1S/C30H40FN5O5/c1-19-16-36(20(2)18-37)28(38)25-15-24(33-29(39)32-22-7-5-4-6-8-22)13-14-26(25)41-27(19)17-35(3)30(40)34-23-11-9-21(31)10-12-23/h9-15,19-20,22,27,37H,4-8,16-18H2,1-3H3,(H,34,40)(H2,32,33,39)/t19-,20-,27+/m1/s1				lincs	LSM-35511;	;formula	C30H40FN5O5
chebi:69817				fischeroside C		568.61000	InChI=1S/C28H40O12/c1-11-6-17-26(36,22(11)34)8-14(10-38-24-20(33)19(32)18(31)16(9-29)39-24)7-15-21-25(4,5)28(21,40-13(3)30)23(35)12(2)27(15,17)37/h6-7,12,15-21,23-24,29,31-33,35-37H,8-10H2,1-5H3/t12-,15+,16-,17-,18-,19+,20-,21-,23-,24-,26-,27-,28-/m1/s1	BOMSGJZXLXXNID-AAONQXFQSA-N	C28H40O12	[H][C@@]12C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](O)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C	(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-3-[(beta-D-Glucopyranosyloxy)methyl]-4a,7b,9-trihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate	Phorbol-13-acetate 20-O-beta-D-glucopyranoside				pmid	21534540;	;formula	C28H40O12
chebi:88526				Vanillactic acid		3-(4-Hydroxy-3-methoxyphenyl)lactate	2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid	3-(4-Hydroxy-3-methoxyphenyl)-Lactate	3-(3-Methoxy-4-hydroxyphenyl)lactate	Vanillyllactate	InChI=1S/C10H12O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8,11-12H,4H2,1H3,(H,13,14)	3-(4-Hydroxy-3-methoxyphenyl)-Lactic acid	C(C(O)CC=1C=C(C(=CC1)O)OC)(=O)O	3-(4-Hydroxy-3-methoxyphenyl)lactic acid	4-Hydroxy-3-methoxyphenyllactic acid	C10H12O5	212.200	b-(4-Hydroxy-3-methoxyphenyl)lactate	beta-(4-Hydroxy-3-methoxyphenyl)lactic acid	beta-(4-Hydroxy-3-methoxyphenyl)lactate	Vanillyllactic acid	SVYIZYRTOYHQRE-UHFFFAOYSA-N	3-Methoxy-4-hydroxyphenyllactic acid	3-(3-Methoxy-4-hydroxyphenyl)lactic acid	3-Methoxy-4-hydroxyphenyllactate	VLA	Vanillactate	b-(4-Hydroxy-3-methoxyphenyl)lactic acid		chebi:35910		wikipedia	VLA;	;cas	2475-56-1;	;hmdb	HMDB00913;	;pmid	1281049	3180413	1939466	73430	12200739	7524950	8529065	24023812	16288991	6085084	3393388	7914240;	;formula	C10H12O5
chebi:30676				vanadocene		GLOUOHCQKJMDFZ-UHFFFAOYSA-N	vanadocene	InChI=1S/2C5H5.V/c2*1-2-4-5-3-1;/h2*1-5H;	C12C3C4C5C1[V]23451234C5C1C2C3C45	181.12790	[V(eta(5)-C5H5)2]	bis(eta(5)-cyclopentadienyl)vanadium(II)	bis(eta(5)-cyclopentadienyl)vanadium	C10H10V				cas	1277-47-0;	;gmelin	3403;	;formula	C10H10V
chebi:62221				5-methylphenazine-1-carboxylate		5-methyl-phenazine-1-carboxylate	C[n+]1c2ccccc2nc2c(cccc12)C([O-])=O	WBQUROCKWAJPFB-UHFFFAOYSA-N	C14H10N2O2	238.24140	InChI=1S/C14H10N2O2/c1-16-11-7-3-2-6-10(11)15-13-9(14(17)18)5-4-8-12(13)16/h2-8H,1H3	5-methylphenazin-5-ium-1-carboxylate		chebi:36674		metacyc	CPD-12869;	;formula	C14H10N2O2
chebi:98611				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-1-(pyridin-4-ylmethyl)-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		499.486	C1[C@H]2[C@@H]([C@H](N([C@H]2C3=CC=C(C(=O)N31)C4=CC=NC=C4)CC5=CC=NC=C5)C(=O)NCC(F)(F)F)CO	C25H24F3N5O3	VFFISKNUVGRLDD-MPJJRAAHSA-N	InChI=1S/C25H24F3N5O3/c26-25(27,28)14-31-23(35)22-19(13-34)18-12-32-20(21(18)33(22)11-15-3-7-29-8-4-15)2-1-17(24(32)36)16-5-9-30-10-6-16/h1-10,18-19,21-22,34H,11-14H2,(H,31,35)/t18-,19-,21+,22-/m0/s1				lincs	LSM-9990;	;formula	C25H24F3N5O3
chebi:17044		chebi:9202	chebi:13021	chebi:15094	chebi:45426	chebi:4247	chebi:21093		D-glucitol 6-phosphate		D-Glucitol, 6-(dihydrogen phosphate)	OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O	262.15166	D-Sorbitol 6-phosphate	Sorbitol 6-phosphate	C6H15O9P	GACTWZZMVMUKNG-SLPGGIOYSA-N	6-O-phosphono-D-glucitol	D-Glucitol 6-phosphate	Sorbitol-6-phosphate	D-glucitol 6-(dihydrogen phosphate)	InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1				cas	20479-58-7;	;drugbank	DB02548;	;kegg	C01096;	;beilstein	1728363;	;formula	C6H15O9P
chebi:130652				(2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[2-(4-morpholinyl)-1-oxoethyl]-2-azetidinecarbonitrile		395.496	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@@H]3C#N)C(=O)CN4CCOCC4)CO	InChI=1S/C23H29N3O3/c24-14-20-23(19-8-6-18(7-9-19)17-4-2-1-3-5-17)21(16-27)26(20)22(28)15-25-10-12-29-13-11-25/h4,6-9,20-21,23,27H,1-3,5,10-13,15-16H2/t20-,21+,23-/m1/s1	FZARLNUCAVCJAO-FUPPJEDESA-N	C23H29N3O3				lincs	LSM-42201;	;formula	C23H29N3O3
chebi:38199				chlorophyll d		QXWRYZIMSXOOPY-SKHCYZARSA-M	[H]C(=O)c1c(C)c2\\C=C3/N=C([C@@H](CCC(=O)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C3=c4c(C(=O)[C@@H]3C(=O)OC)c(C)c3=CC5=N\\C(=C/c1n2[Mg]n43)\\C(C)=C5CC	chlorophyll d	895.46196	InChI=1S/C54H71N4O6.Mg/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3;/h24,26-32,35,39,50H,12-23,25H2,1-11H3,(H-,55,56,57,58,59,61);/q-1;+2/p-1/b33-24+;/t31-,32-,35+,39+,50-;/m1./s1	C54H70MgN4O6		chebi:25248		beilstein	9543799;	;cas	519-63-1;	;formula	C54H70MgN4O6
chebi:96575				LSM-7954		InChI=1S/C24H35N3O5/c1-5-6-18-11-20-22(25-12-18)32-21(16(2)13-27(24(20)30)17(3)15-28)14-26(4)23(29)19-7-9-31-10-8-19/h5-6,11-12,16-17,19,21,28H,7-10,13-15H2,1-4H3/t16-,17+,21-/m0/s1	WESXQGCLCDUYEJ-FVJLSDCUSA-N	C24H35N3O5	445.553	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3CCOCC3)C)[C@H](C)CO		chebi:35618		lincs	LSM-7954;	;formula	C24H35N3O5
chebi:25287				methylbutenoyl-CoA		methylbutenoyl-CoAs		chebi:22961		
chebi:1026				2-Benzimidazolylguanidine		2-Benzimidazolylguanidine	C8H9N5	InChI=1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13)	175.191	JJWCTKUQWXYIIU-UHFFFAOYSA-N	NC(=N)Nc1nc2ccccc2[nH]1				cas	5418-95-1;	;kegg	C10898;	;formula	C8H9N5
chebi:63419				acyl-GPI		acylated glycosylphosphatidylinositol anchor		chebi:24410		wikipedia	Glycophosphatidylinositol;	;formula	
chebi:127856				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		SPNWIHHPPMUGLU-URCRQUEMSA-N	585.522	InChI=1S/C30H34Cl2N4O4/c1-19-15-36(20(2)18-37)29(38)14-23-13-24(34-30(39)22-8-10-33-11-9-22)5-7-27(23)40-28(19)17-35(3)16-21-4-6-25(31)26(32)12-21/h4-13,19-20,28,37H,14-18H2,1-3H3,(H,34,39)/t19-,20-,28+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	C30H34Cl2N4O4		chebi:25529		lincs	LSM-39412;	;formula	C30H34Cl2N4O4
chebi:121211				[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-[2-(ethylthio)phenyl]methanone		InChI=1S/C21H24N2O3S/c1-2-27-20-6-4-3-5-17(20)21(24)23-11-9-22(10-12-23)14-16-7-8-18-19(13-16)26-15-25-18/h3-8,13H,2,9-12,14-15H2,1H3	384.494	KBSRJCKRTGVLKD-UHFFFAOYSA-N	CCSC1=CC=CC=C1C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4	C21H24N2O3S				lincs	LSM-32654;	;formula	C21H24N2O3S
chebi:68996				(Z)-3-(2-methyl-1-butenyl)pyridine		YXDDELNBTVXEIH-CLFYSBASSA-N	147.21690	InChI=1S/C10H13N/c1-3-9(2)7-10-5-4-6-11-8-10/h4-8H,3H2,1-2H3/b9-7-	C10H13N	CC\\C(C)=C/c1cccnc1				pmid	21936550;	;formula	C10H13N
chebi:128961				LSM-40513		RQDKADBGHPDYAV-VABKMULXSA-N	396.499	InChI=1S/C24H29FN2O2/c1-4-7-17-10-12-18(13-11-17)23-21(26-22(23)15-28)14-27(16(2)3)24(29)19-8-5-6-9-20(19)25/h4-13,16,21-23,26,28H,14-15H2,1-3H3/t21-,22-,23-/m0/s1	CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N[C@H]2CO)CN(C(C)C)C(=O)C3=CC=CC=C3F	C24H29FN2O2				lincs	LSM-40513;	;formula	C24H29FN2O2
chebi:115687				N-(4,5-dihydrothiazol-2-yl)-2-(2-methylphenoxy)acetamide		InChI=1S/C12H14N2O2S/c1-9-4-2-3-5-10(9)16-8-11(15)14-12-13-6-7-17-12/h2-5H,6-8H2,1H3,(H,13,14,15)	VTDBLIGOEROGEY-UHFFFAOYSA-N	250.318	CC1=CC=CC=C1OCC(=O)NC2=NCCS2	C12H14N2O2S		chebi:35618		lincs	LSM-27144;	;formula	C12H14N2O2S
chebi:83424				(14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid		470.77000	32:5(w6)	(14Z,17Z,20Z,23Z,26Z)-dotriaconta-14,17,20,23,26-pentaenoic acid	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCC(O)=O	SOJWNXGBEWFLQL-WMPRHZDHSA-N	InChI=1S/C32H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-31H2,1H3,(H,33,34)/b7-6-,10-9-,13-12-,16-15-,19-18-	C32H54O2	14Z,17Z,20Z,23Z,26Z-dotriacontapentaenoic acid	32:5(14Z,17Z,20Z,23Z,26Z)		chebi:36009	chebi:78920		formula	C32H54O2;	;lipid_maps_instance	LMFA01030848
chebi:88146				2''-O-malonyl-ADP-D-ribose		645.363	O1C(O)[C@H](OC(CC(O)=O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)O)(=O)O	2''-O-malonyl-ADP-ribose	adenosine 5'-{3-[2-O-(carboxyacetyl)-D-ribofuranos-5-O-yl] dihydrogen diphosphate}	InChI=1S/C18H25N5O17P2/c19-15-10-16(21-4-20-15)23(5-22-10)17-13(29)11(27)6(37-17)2-35-41(31,32)40-42(33,34)36-3-7-12(28)14(18(30)38-7)39-9(26)1-8(24)25/h4-7,11-14,17-18,27-30H,1-3H2,(H,24,25)(H,31,32)(H,33,34)(H2,19,20,21)/t6-,7-,11-,12-,13-,14-,17-,18?/m1/s1	C18H25N5O17P2	MGHFTDDAANKBKA-IQSXCWIYSA-N				formula	C18H25N5O17P2
chebi:119239				LSM-30688		InChI=1S/C33H37N3O4/c1-22-18-36(23(2)20-37)33(39)31-30(27-16-10-11-17-28(27)35(31)4)26-15-9-8-14-25(26)21-40-29(22)19-34(3)32(38)24-12-6-5-7-13-24/h5-17,22-23,29,37H,18-21H2,1-4H3/t22-,23+,29+/m1/s1	ULIRFODWPVJJJM-AFKLWXAFSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	539.666	C33H37N3O4		chebi:46867		lincs	LSM-30688;	;formula	C33H37N3O4
chebi:64554				tryptophan zwitterion		C11H12N2O2	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)	QIVBCDIJIAJPQS-UHFFFAOYSA-N	2-ammonio-3-(1H-indol-3-yl)propanoate	[NH3+]C(Cc1c[nH]c2ccccc12)C([O-])=O	204.22520	2-azaniumyl-3-(1H-indol-3-yl)propanoate				formula	C11H12N2O2
chebi:105364				N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-2-furancarboxamide		227.266	C1=COC(=C1)C(=O)NC2=NNC(=S)S2	InChI=1S/C7H5N3O2S2/c11-5(4-2-1-3-12-4)8-6-9-10-7(13)14-6/h1-3H,(H,10,13)(H,8,9,11)	C7H5N3O2S2	HGXFKPINWJTKBM-UHFFFAOYSA-N				lincs	LSM-16727;	;formula	C7H5N3O2S2
chebi:78539				zofenopril		C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc1ccccc1	zofenopril	(4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)-L-proline	InChI=1S/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/t15-,18+,19+/m1/s1	zofenoprilum	IAIDUHCBNLFXEF-MNEFBYGVSA-N	429.55200	C22H23NO4S2		chebi:21644	chebi:35683	chebi:51277		wikipedia	Zofenopril;	;kegg	D08688;	;formula	C22H23NO4S2;	;cas	81872-10-8;	;reaxys	6443047;	;pmid	23552127	22107891	22162922	24501330	24211724	22090052	23582628	22707187	23882152	24415271	23096377	22455094	21888941	21377823	24583202	21394524	24935917	23030285
chebi:57676				questin-2-olate		5-hydroxy-4-methoxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-olate	C16H11O5	questin	UUNPIWCQMVNINR-UHFFFAOYSA-M	COc1cc([O-])cc2C(=O)c3cc(C)cc(O)c3C(=O)c12	InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3/p-1	283.25550				formula	C16H11O5
chebi:83530				atenolol-desisopropyl		NCC(O)COc1ccc(CC(N)=O)cc1	224.25630	4-(3-amino-2-hydroxypropoxy)phenylacetamide	InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)	UWMXVJVTKRSOPW-UHFFFAOYSA-N	C11H16N2O3	2-[4-(3-amino-2-hydroxypropoxy)phenyl]acetamide		chebi:23981	chebi:35618	chebi:29347	chebi:35533		reaxys	5530849;	;formula	C11H16N2O3
chebi:73507				Glu-Met		E-M	C10H18N2O5S	InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-9(15)6(11)2-3-8(13)14/h6-7H,2-5,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1	L-Glu-L-Met	SXGAGTVDWKQYCX-BQBZGAKWSA-N	L-alpha-glutamyl-L-methionine	278.32500	CSCC[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O	EM		chebi:46761		hmdb	HMDB28825;	;reaxys	14924311;	;formula	C10H18N2O5S
chebi:71217				pazopanib hydrochloride		pazopanib HCl	Cl.CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2ccc(C)c(c2)S(N)(=O)=O)n1	InChI=1S/C21H23N7O2S.ClH/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16;/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25);1H	Votrient	C21H24ClN7O2S	5-((4-((2,3-Dimethyl-2H-indazol-6-yl)methylamino)pyrimidin-2-yl)amino)-2-methylbenzenesulfonamide monohydrochloride	473.97900	GW786034B	pazopanib monohydrochloride	MQHIQUBXFFAOMK-UHFFFAOYSA-N	5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzenesulfonamide hydrochloride				wikipedia	Pazopanib_hydrochloride;	;kegg	D05380;	;formula	C21H24ClN7O2S;	;cas	635702-64-6;	;patent	WO2006020564	WO2011069053	WO2007064753	WO2011150044	WO2007143483	US2008293691	WO2005105094	WO2009062658;	;pmid	19427156	19229381	20043026	19365030	20189340	20383346	22074946	21225019	18040531	19954277	21470066	21995103	19798455	19967103	22984765	22341567	20664824	22679111	20407031;	;reaxys	11572612
chebi:28140		chebi:20713	chebi:2180		D-quinovose		D-Qui	PNNNRSAQSRJVSB-JGWLITMVSA-N	164.15648	D-Epifucose	D-Quinovose	Isorhamnose	[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O	Isorhodeose	D-Glucomethylose	D-Chinovose	6-Deoxy-D-glucose	6-deoxy-D-glucose	InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5-,6-/m1/s1	C6H12O5		chebi:33980		cas	7658-08-4;	;kegg	C02522;	;knapsack	C00001128;	;formula	C6H12O5
chebi:48674				D-sorbopyranose		OCC1(O)OC[C@@H](O)[C@H](O)[C@H]1O	180.15588	LKDRXBCSQODPBY-IANNHFEVSA-N	C6H12O6	D-sorbopyranose	D-xylo-Hexulose	InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1		chebi:17317	chebi:48679		beilstein	5730128;	;kegg	C00764;	;gmelin	603861;	;formula	C6H12O6;	;cas	3615-56-3;	;reaxys	5730128
chebi:69035				(-)-Trypethelone		InChI=1S/C16H16O4/c1-7-5-9(17)6-10-11(7)15-12(14(19)13(10)18)16(3,4)8(2)20-15/h5-6,8,17H,1-4H3/t8-/m0/s1	C[C@@H]1OC2=C(C(=O)C(=O)c3cc(O)cc(C)c23)C1(C)C	(2S)-7-Hydroxy-2,3,3,9-tetramethyl-2,3-dihydronaphtho[1,2-b]furan-4,5-dione	MKAVSGZPSXLJKL-QMMMGPOBSA-N	C16H16O4	272.29580				pmid	21923104;	;formula	C16H16O4
chebi:108885				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C24H29F3N4O4/c1-14-12-31(15(2)13-32)22(33)18-5-4-6-19(21(18)35-20(14)11-28-3)30-23(34)29-17-9-7-16(8-10-17)24(25,26)27/h4-10,14-15,20,28,32H,11-13H2,1-3H3,(H2,29,30,34)/t14-,15-,20-/m0/s1	C24H29F3N4O4	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CNC)[C@@H](C)CO	494.508	KNPSDLIHJHZPLR-AVYPCKFXSA-N				lincs	LSM-20284;	;formula	C24H29F3N4O4
chebi:122328				2-[(2S,3R,6S)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		CN(C)CC(=O)N[C@@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NCCN2CCCCC2	HAYHGVRNUREYAI-BRWVUGGUSA-N	382.498	C19H34N4O4	InChI=1S/C19H34N4O4/c1-22(2)13-19(26)21-16-7-6-15(27-17(16)14-24)12-18(25)20-8-11-23-9-4-3-5-10-23/h6-7,15-17,24H,3-5,8-14H2,1-2H3,(H,20,25)(H,21,26)/t15-,16-,17-/m1/s1		chebi:22475		lincs	LSM-33771;	;formula	C19H34N4O4
chebi:82640				dermaseptin s3(1-16)-NH2		L-Ala-L-Leu-L-Trp-L-Lys-L-Asn-L-Met-L-Leu-L-Lys-Gly-L-Ile-Gly-L-Lys-L-Leu-L-Ala-Gly-L-Lys-NH2	1727.16900	L-alanyl-L-leucyl-L-tryptophyl-L-lysyl-L-asparaginyl-L-methionyl-L-leucyl-L-lysylglycyl-L-isoleucylglycyl-L-lysyl-L-leucyl-L-alanylglycyl-L-lysinamide	Ala-Leu-Trp-Lys-Asn-Met-Leu-Lys-Gly-Ile-Gly-Lys-Leu-Ala-Gly-Lys-NH2	ALWKNMLKGIGKLAGK-NH2	C80H139N23O17S	LZPCCPJTDUTSAB-GJZSFHTDSA-N	InChI=1S/C80H139N23O17S/c1-12-47(8)67(80(120)91-42-65(106)94-55(27-17-21-32-83)72(112)99-58(35-44(2)3)75(115)92-49(10)70(110)89-41-64(105)93-53(68(87)108)25-15-19-30-81)103-66(107)43-90-71(111)54(26-16-20-31-82)95-76(116)60(37-46(6)7)100-74(114)57(29-34-121-11)97-79(119)62(39-63(86)104)102-73(113)56(28-18-22-33-84)96-78(118)61(38-50-40-88-52-24-14-13-23-51(50)52)101-77(117)59(36-45(4)5)98-69(109)48(9)85/h13-14,23-24,40,44-49,53-62,67,88H,12,15-22,25-39,41-43,81-85H2,1-11H3,(H2,86,104)(H2,87,108)(H,89,110)(H,90,111)(H,91,120)(H,92,115)(H,93,105)(H,94,106)(H,95,116)(H,96,118)(H,97,119)(H,98,109)(H,99,112)(H,100,114)(H,101,117)(H,102,113)(H,103,107)/t47-,48-,49-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,67-/m0/s1	CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O		chebi:15841		reaxys	9472800;	;formula	C80H139N23O17S;	;pmid	9736528
chebi:122469				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		449.498	C1C[C@H]([C@H](O[C@@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	C22H31N3O7	InChI=1S/C22H31N3O7/c26-13-20-17(24-22(28)15-1-4-18-19(11-15)31-14-30-18)3-2-16(32-20)5-6-23-21(27)12-25-7-9-29-10-8-25/h1,4,11,16-17,20,26H,2-3,5-10,12-14H2,(H,23,27)(H,24,28)/t16-,17+,20+/m0/s1	NAHOTKSUDDAWEB-SQGPQFPESA-N		chebi:22475		lincs	LSM-33912;	;formula	C22H31N3O7
chebi:109722				1-(2,5-dimethoxyphenyl)sulfonyl-4-ethylpiperazine		InChI=1S/C14H22N2O4S/c1-4-15-7-9-16(10-8-15)21(17,18)14-11-12(19-2)5-6-13(14)20-3/h5-6,11H,4,7-10H2,1-3H3	314.402	C14H22N2O4S	JLENCVNNHJNEOA-UHFFFAOYSA-N	CCN1CCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)OC)OC		chebi:35358		lincs	LSM-21150;	;formula	C14H22N2O4S
chebi:98764				N-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C29H37N3O6/c1-18-13-32(14-20-5-6-20)19(2)16-36-24-10-8-22(12-23(24)29(34)31(3)15-27(18)35-4)30-28(33)21-7-9-25-26(11-21)38-17-37-25/h7-12,18-20,27H,5-6,13-17H2,1-4H3,(H,30,33)/t18-,19+,27-/m0/s1	KBKSWHGSXCIXAL-CUMRGQLISA-N	523.622	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C)CC5CC5	C29H37N3O6		chebi:24995		lincs	LSM-10143;	;formula	C29H37N3O6
chebi:120607				5,6-dimethyl-N-(3-pyridinylmethyl)-4-thieno[2,3-d]pyrimidinamine		270.354	InChI=1S/C14H14N4S/c1-9-10(2)19-14-12(9)13(17-8-18-14)16-7-11-4-3-5-15-6-11/h3-6,8H,7H2,1-2H3,(H,16,17,18)	C14H14N4S	MCTNKYYXTQPWJJ-UHFFFAOYSA-N	CC1=C(SC2=NC=NC(=C12)NCC3=CN=CC=C3)C				lincs	LSM-32050;	;formula	C14H14N4S
chebi:105292				2-[[4-(2-furanylmethyl)-5-methyl-1,2,4-triazol-3-yl]thio]-N-(4-methyl-2-thiazolyl)acetamide		CC1=CSC(=N1)NC(=O)CSC2=NN=C(N2CC3=CC=CO3)C	349.434	CFSXGZJVUPVKAG-UHFFFAOYSA-N	InChI=1S/C14H15N5O2S2/c1-9-7-22-13(15-9)16-12(20)8-23-14-18-17-10(2)19(14)6-11-4-3-5-21-11/h3-5,7H,6,8H2,1-2H3,(H,15,16,20)	C14H15N5O2S2				lincs	LSM-16655;	;formula	C14H15N5O2S2
chebi:82469				Glycidyl oleate		VWYIWOYBERNXLX-KTKRTIGZSA-N	InChI=1S/C21H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h9-10,20H,2-8,11-19H2,1H3/b10-9-	CCCCCCCC\\C=C/CCCCCCCC(=O)OCC1CO1	C21H38O3	338.52460		chebi:33308	chebi:32955		cas	5431-33-4;	;kegg	C19426;	;formula	C21H38O3
chebi:43355				indoxyl sulfate		OS(=O)(=O)Oc1c[nH]c2ccccc12	3-indolyl sulfate	Indican	1H-indol-3-yl hydrogen sulfate	C8H7NO4S	3-indolyl hydrogen sulfate	Indoxyl sulfic acid	Indol-3-yl sulfate	3-Indoxylsulfuric acid	3-Indoxyl sulfate	indol-3-yl sulphate	213.21000	indoxyl sulphate	BXFFHSIDQOFMLE-UHFFFAOYSA-N	InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)	indol-3-yl hydrogen sulfate	Indoxylsulfuric acid		chebi:37919		pdbechem	IOS;	;hmdb	HMDB00682;	;formula	C8H7NO4S;	;cas	487-94-5;	;pmid	22483453	22318422	22231736	22213462	22200425	22326498	22389425	22447217	22513409	22200422	22200426	22490877	22056374	22237753	22200421	17190852;	;reaxys	188887
chebi:90914				uridine triacetate		2',3',5'-Triacetyluridine	Uridine 2',3',5'-triacetate	2',3',5'-tri-O-acetyluridine	AUFUWRKPQLGTGF-FMKGYKFTSA-N	uridine triacetate	370.312	RG 2133	Triacetyluridine	InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/t10-,12-,13-,14-/m1/s1	PN 401	PN401	Xuriden	[C@@H]1(N2C(NC(=O)C=C2)=O)O[C@H](COC(=O)C)[C@H]([C@H]1OC(=O)C)OC(=O)C	Tri-O-acetyluridine	C15H18N2O9		chebi:47622	chebi:27242		cas	4105-38-8;	;kegg	D09985;	;pmid	16187114	14642447	16330000	26535019	17011205	23648515	21930638;	;formula	C15H18N2O9;	;reaxys	97869
chebi:105271				N-[2-(cyclopentylamino)-2-oxoethyl]-4,7-dimethyl-N-(2-methylphenyl)-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide		InChI=1S/C25H30N4O3/c1-17-12-13-21-27-22(30)14-25(3,29(21)15-17)24(32)28(20-11-7-4-8-18(20)2)16-23(31)26-19-9-5-6-10-19/h4,7-8,11-13,15,19H,5-6,9-10,14,16H2,1-3H3,(H,26,31)	434.532	C25H30N4O3	WNZNCZMJONTKTP-UHFFFAOYSA-N	CC1=CN2C(=NC(=O)CC2(C)C(=O)N(CC(=O)NC3CCCC3)C4=CC=CC=C4C)C=C1		chebi:22475		lincs	LSM-16634;	;formula	C25H30N4O3
chebi:103937				2,5-dimethylbenzenesulfonic acid [4-[[3-(2-aminoethyl)-2,4-dioxo-5-thiazolidinylidene]methyl]-2-methoxyphenyl] ester		C21H22N2O6S2	InChI=1S/C21H22N2O6S2/c1-13-4-5-14(2)19(10-13)31(26,27)29-16-7-6-15(11-17(16)28-3)12-18-20(24)23(9-8-22)21(25)30-18/h4-7,10-12H,8-9,22H2,1-3H3	XTFLFSBYKYFWNZ-UHFFFAOYSA-N	462.542	CC1=CC(=C(C=C1)C)S(=O)(=O)OC2=C(C=C(C=C2)C=C3C(=O)N(C(=O)S3)CCN)OC		chebi:83352		lincs	LSM-15290;	;formula	C21H22N2O6S2
chebi:70771				15-methylhexadecasphing-4-enine(1+)		15-methylhexadecasphing-4-enine	15-methyl-2-aminohexadec-4-en-1,3-diol	286.47320	15-methylhexadecasphing-4E-enine	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])CO	15-methyl-hexadecasphingosine	(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-aminium	LZKPPSAEINBHRP-KORIGIIASA-O	C17H36NO2	iso (4E,15-methyl-d16:1) sphingosine	InChI=1S/C17H35NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h11,13,15-17,19-20H,3-10,12,14,18H2,1-2H3/p+1/b13-11+/t16-,17+/m0/s1	C17 isosphingosine		chebi:84410		pmid	7651085;	;formula	C17H36NO2;	;lipid_maps_instance	LMSP01080005
chebi:67421				9-O-angeloyl-8,10-dehydrothymol		AZIQOUDJDHKSLD-WZUFQYTHSA-N	C15H18O3	C\\C=C(\\C)C(=O)OCC(=C)c1ccc(C)cc1O	246.30160	(Z)-2-(2-hydroxy-4-methylphenyl)allyl 2-methylbut-2-enoate	InChI=1S/C15H18O3/c1-5-11(3)15(17)18-9-12(4)13-7-6-10(2)8-14(13)16/h5-8,16H,4,9H2,1-3H3/b11-5-				pmid	21391659;	;formula	C15H18O3
chebi:98445				(3S,6aR,8S,10aR)-3-hydroxy-N-(2-methoxyphenyl)-8-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		YKBSBMDVZJDWJN-QRVLJTFESA-N	COC1=CC=CC=C1NC(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)NCCC4=CC=NC=C4)O	C26H34N4O6	498.572	InChI=1S/C26H34N4O6/c1-34-23-5-3-2-4-21(23)29-26(33)30-15-19(31)16-35-17-24-22(30)7-6-20(36-24)14-25(32)28-13-10-18-8-11-27-12-9-18/h2-5,8-9,11-12,19-20,22,24,31H,6-7,10,13-17H2,1H3,(H,28,32)(H,29,33)/t19-,20-,22+,24-/m0/s1				lincs	LSM-9824;	;formula	C26H34N4O6
chebi:114434				N-(3-methyl-4-oxo-1-benzopyran-2-yl)carbamic acid ethyl ester		C13H13NO4	247.247	CCOC(=O)NC1=C(C(=O)C2=CC=CC=C2O1)C	InChI=1S/C13H13NO4/c1-3-17-13(16)14-12-8(2)11(15)9-6-4-5-7-10(9)18-12/h4-7H,3H2,1-2H3,(H,14,16)	NFVDDCUFERAWFA-UHFFFAOYSA-N				lincs	LSM-25895;	;formula	C13H13NO4
chebi:58179				all-trans-hexaprenyl diphosphate(3-)		InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17+,28-19+,29-21+,30-23+	(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl diphosphate	(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl diphosphate trianion	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O	all-trans-hexaprenyl diphosphate	583.65340	NGFSMHKFTZROKJ-MMSZMYIBSA-K	C30H49O7P2	all-trans-hexaprenyl diphosphate trianion		chebi:58914		formula	C30H49O7P2
chebi:98134				LSM-9513		WNHZFTQVONQUSH-RARDXLECSA-N	InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-7-5-6-16(12-24)21(18)30-11-10-17-8-9-19(29-4)20(31-17)14-26(3)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17-,19-,20-/m1/s1	C23H31N3O5	429.510	C[C@@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C		chebi:24995		lincs	LSM-9513;	;formula	C23H31N3O5
chebi:39033				PIPES				chebi:46852		formula	
chebi:86512				calycosin-7-O-beta-D-glucoside		InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1	446.40410	C22H22O10	WACBUPFEGWUGPB-MIUGBVLSSA-N	3-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside	COc1ccc(cc1O)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1=O		chebi:38756	chebi:22798	chebi:74630	chebi:38755		pmid	24417088	25844502	18346946;	;formula	C22H22O10
chebi:130211				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		C27H32Cl2F3N3O4	WYNCONGFJQZCFS-UAVUOLJFSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	InChI=1S/C27H32Cl2F3N3O4/c1-16-12-35(17(2)15-36)26(38)20-11-19(33-25(37)8-9-27(30,31)32)5-7-23(20)39-24(16)14-34(3)13-18-4-6-21(28)22(29)10-18/h4-7,10-11,16-17,24,36H,8-9,12-15H2,1-3H3,(H,33,37)/t16-,17-,24-/m0/s1	590.463		chebi:23697		lincs	LSM-41760;	;formula	C27H32Cl2F3N3O4
chebi:27411		chebi:1076	chebi:19552		2-deoxy-D-galactose		VRYALKFFQXWPIH-HSUXUTPPSA-N	2-Deoxy-D-galactose	[H]C([H])(C=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)CO	InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6-/m1/s1	164.15648	2-deoxy-D-lyxo-hexose	C6H12O5		chebi:23622		cas	1949-89-9;	;pdbechem	2DG;	;kegg	C02781;	;formula	C6H12O5
chebi:16511		chebi:21536	chebi:12570	chebi:7137		N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol		CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	C63H105NO12P2	InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63?/m1/s1	N-Acetyl-D-glucosaminyldiphosphoundecaprenol	N-acetyl-D-glucosaminyl undecaprenyl diphosphate	1130.45480	NEVJGTXBHJNFAZ-PSDVTIBRSA-N	2-(acetylamino)-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose		chebi:26185		beilstein	1419042;	;kegg	C01289;	;formula	C63H105NO12P2
chebi:65868				etnangien		InChI=1S/C49H76O11/c1-34(22-17-13-11-9-8-10-12-14-19-24-40(50)30-35(2)28-29-46(54)55)31-43(52)37(4)45-32-41(51)25-21-27-42(59-7)26-20-16-15-18-23-36(3)48(57)39(6)49(58)38(5)44(53)33-47(56)60-45/h8-20,22,30-31,36-45,48-53,57-58H,21,23-29,32-33H2,1-7H3,(H,54,55)/b9-8+,12-10+,13-11+,18-15+,19-14+,20-16-,22-17+,34-31+,35-30+/t36-,37+,38+,39-,40-,41+,42+,43+,44+,45-,48+,49-/m0/s1	[H][C@]1(C[C@H](O)CCC[C@@H](C\\C=C/C=C/C[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](O)CC(=O)O1)OC)[C@H](C)[C@H](O)\\C=C(C)\\C=C\\C=C\\C=C\\C=C\\C=C\\C[C@H](O)\\C=C(/C)CCC(O)=O	VHPBIOVAVQXSJO-DLGDGFEOSA-N	(4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-4,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxooxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid	C49H76O11	841.12110		chebi:35868	chebi:25105		patent	DE19630980	WO2008142046	EP2247740	EP2014655;	;reaxys	18923823;	;formula	C49H76O11;	;pmid	19645468	22832317	17547459
chebi:61839				5alpha-cholestan-3beta,15beta-diol		MSKYNEGIINKEKI-PRKDSDQMSA-N	[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(C[C@@H](O)[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H](O)C2	(3beta,5alpha,15beta)-cholestane-3,15-diol	C27H48O2	InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23-,24-,25-,26+,27-/m1/s1	5alpha-cholestan-3beta,15beta-diol	404.66880		chebi:36836		pmid	16341241;	;formula	C27H48O2
chebi:126783				(6R,7R,8S)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylphenyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		471.549	InChI=1S/C28H29N3O4/c1-18-6-5-7-21(14-18)19-10-12-20(13-11-19)27-23-15-30(16-26(33)31(23)24(27)17-32)28(34)29-22-8-3-4-9-25(22)35-2/h3-14,23-24,27,32H,15-17H2,1-2H3,(H,29,34)/t23-,24+,27+/m0/s1	CC1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=CC=C5OC	C28H29N3O4	RZOQTESVPDTACV-CLCZQPDDSA-N				lincs	LSM-38346;	;formula	C28H29N3O4
chebi:105653				2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)thio]-N-[(2-methoxyphenyl)methyl]acetamide		COC1=CC=CC=C1CNC(=O)CSC2=C(C(=C(C(=N2)N)C#N)C3=CC=CS3)C#N	435.525	C21H17N5O2S2	InChI=1S/C21H17N5O2S2/c1-28-16-6-3-2-5-13(16)11-25-18(27)12-30-21-15(10-23)19(17-7-4-8-29-17)14(9-22)20(24)26-21/h2-8H,11-12H2,1H3,(H2,24,26)(H,25,27)	KKLGJQYLQBJYML-UHFFFAOYSA-N		chebi:51683		lincs	LSM-17016;	;formula	C21H17N5O2S2
chebi:118925				N-[(2R,3S,6S)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-pyridinecarboxamide		ZGRBCZVMEMXSST-WDSOQIARSA-N	InChI=1S/C20H24ClN3O5S/c21-15-2-1-3-17(12-15)30(27,28)23-11-8-16-4-5-18(19(13-25)29-16)24-20(26)14-6-9-22-10-7-14/h1-3,6-7,9-10,12,16,18-19,23,25H,4-5,8,11,13H2,(H,24,26)/t16-,18-,19-/m0/s1	453.941	C1C[C@@H]([C@@H](O[C@@H]1CCNS(=O)(=O)C2=CC(=CC=C2)Cl)CO)NC(=O)C3=CC=NC=C3	C20H24ClN3O5S				lincs	LSM-30374;	;formula	C20H24ClN3O5S
chebi:64483				lysophosphatidylcholine 14:0		LPC 14:0	lysophosphatidylcholine(14:0)	C22H46NO7P	LyPC(14:0)	LPC(14:0)	myristoyl-sn-glycero-3-phosphocholine	467.30117	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	LysoPC(14:0)	tetradecanoyl-sn-glycero-3-phosphocholine	PC 14:0_0:0		chebi:60479		pmid	19347970;	;formula	C22H46NO7P
chebi:72435				phosphatidylcholine 44:0-OH		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	GPCho(44:0-OH)	PC(44:0-OH)	phosphatidylcholine(44:0-OH)	C52H104NO9P	PC 44:0-OH		chebi:57643		formula	C52H104NO9P
chebi:109866				(2R,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		IDUFABHFDSGNRC-UNVFRBQDSA-N	InChI=1S/C28H39N3O4/c1-19-15-31(20(2)18-32)28(33)25-13-23(22-10-7-11-24(12-22)34-4)14-29-27(25)35-26(19)17-30(3)16-21-8-5-6-9-21/h7,10-14,19-21,26,32H,5-6,8-9,15-18H2,1-4H3/t19-,20+,26-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)CC4CCCC4)[C@H](C)CO	C28H39N3O4	481.628				lincs	LSM-21294;	;formula	C28H39N3O4
chebi:92850				9H-pyrido[3,4-b]indole-3-carboxylic acid ethyl ester		KOVRZNUMIKACTB-UHFFFAOYSA-N	InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3	240.258	CCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2	C14H12N2O2				lincs	LSM-3077;	;formula	C14H12N2O2
chebi:113278				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		430.545	InChI=1S/C22H34N6O3/c1-17-11-28(18(2)15-29)22(30)7-5-9-27-13-20(24-25-27)16-31-21(17)14-26(3)12-19-6-4-8-23-10-19/h4,6,8,10,13,17-18,21,29H,5,7,9,11-12,14-16H2,1-3H3/t17-,18+,21-/m0/s1	QSHHTQCGWZKCKD-UEXGIBASSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CN=CC=C3)N=N2)[C@H](C)CO	C22H34N6O3		chebi:24995		lincs	LSM-24689;	;formula	C22H34N6O3
chebi:45979		chebi:9526	chebi:45977		thiabendazole		Mintezol	2-(1,3-thiazol-4-yl)benzimidazole	4-(2-benzimidazolyl)thiazole	C10H7N3S	Equizole	Thibenzole	201.24800	InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)	WJCNZQLZVWNLKY-UHFFFAOYSA-N	c1nc(cs1)-c1nc2ccccc2[nH]1	2-(1,3-thiazol-4-yl)-1H-benzimidazole	Tiabendazole	2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOLE	2-(thiazol-4-yl)benzimidazole	TBZ	2-(4-thiazolyl)-1H-benzimidazole	Thiabendazole	MK 360				wikipedia	Thiabendazole;	;lincs	LSM-3741;	;kegg	D00372;	;formula	201.24800	C10H7N3S;	;cas	148-79-8;	;patent	US3017415;	;metacyc	THIABENDAZOLE;	;reaxys	611403;	;pesticides	thiabendazole;	;pdbechem	TMG;	;hmdb	HMDB14868;	;drugbank	DB00730;	;beilstein	611403;	;pmid	13900465	23790859	11226373	9009055
chebi:74057				(13E)-16-carboxy-Delta(13)-17,18,19,20-tetranor-leukotriene E4		C19H27NO7S	13E-tetranor-16-carboxy-LTE4	(13E)-16-carboxy-Delta(13)-17,18,19,20-tetranor-LTE4	N[C@@H](CS[C@H](\\C=C\\C=C\\C=C/C=C/CC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O	(3E,5Z,7E,9E,11R,12S)-11-(L-cystein-S-yl)-12-hydroxyhexadeca-3,5,7,9-tetraenedioic acid	(13E)-16-carboxy-Delta(13)-tetranor-LTE4	(3E,5Z,7E,9E,11R,12S)-11-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-12-hydroxyhexadeca-3,5,7,9-tetraenedioic acid	MAFGRSDWXFSHMK-SJPGQPHYSA-N	InChI=1S/C19H27NO7S/c20-14(19(26)27)13-28-16(15(21)9-8-12-18(24)25)10-6-4-2-1-3-5-7-11-17(22)23/h1-7,10,14-16,21H,8-9,11-13,20H2,(H,22,23)(H,24,25)(H,26,27)/b3-1-,4-2+,7-5+,10-6+/t14-,15-,16+/m0/s1	413.48500		chebi:74016		hmdb	HMDB12575;	;formula	C19H27NO7S
chebi:83806				(R)-paliperidone		426.48390	Cc1nc2[C@H](O)CCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12	PMXMIIMHBWHSKN-LJQANCHMSA-N	(9R)-3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one	InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m1/s1	C23H27FN4O3		chebi:83804		reaxys	14642853;	;formula	C23H27FN4O3
chebi:109616				[[[3-[(4-methylphenyl)methoxy]-2-thiophenyl]-oxomethyl]amino]thiourea		InChI=1S/C14H15N3O2S2/c1-9-2-4-10(5-3-9)8-19-11-6-7-21-12(11)13(18)16-17-14(15)20/h2-7H,8H2,1H3,(H,16,18)(H3,15,17,20)	C14H15N3O2S2	MTNMOZVPZJGTNU-UHFFFAOYSA-N	321.421	CC1=CC=C(C=C1)COC2=C(SC=C2)C(=O)NNC(=S)N				lincs	LSM-21044;	;formula	C14H15N3O2S2
chebi:120898				2-[2,4-dioxo-3-(phenylmethyl)-5-thiazolidinyl]acetic acid		C1=CC=C(C=C1)CN2C(=O)C(SC2=O)CC(=O)O	C12H11NO4S	InChI=1S/C12H11NO4S/c14-10(15)6-9-11(16)13(12(17)18-9)7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15)	XZHWHTSOQTXOTL-UHFFFAOYSA-N	265.287				lincs	LSM-32341;	;formula	C12H11NO4S
chebi:34610				Carbestrol		CCC1=C(CCC(C1C)C(O)=O)c1ccc(OC)cc1	VJKVHUZOVAWKEB-UHFFFAOYSA-N	C17H22O3	Carbestrol	3-Ethyl-4-(p-methoxyphenyl)-2-methyl-3-cyclohexene-1-carboxylic acid	InChI=1S/C17H22O3/c1-4-14-11(2)15(17(18)19)9-10-16(14)12-5-7-13(20-3)8-6-12/h5-8,11,15H,4,9-10H2,1-3H3,(H,18,19)	274.355		chebi:51683		cas	1755-52-8;	;kegg	C14660;	;formula	C17H22O3
chebi:112797				5-imino-2-methyl-6-[[5-(phenylmethylthio)-2-furanyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one		YFZYUFLNTPSUHR-UHFFFAOYSA-N	C18H14N4O2S2	382.462	CC1=NN2C(=N)C(=CC3=CC=C(O3)SCC4=CC=CC=C4)C(=O)N=C2S1	InChI=1S/C18H14N4O2S2/c1-11-21-22-16(19)14(17(23)20-18(22)26-11)9-13-7-8-15(24-13)25-10-12-5-3-2-4-6-12/h2-9,19H,10H2,1H3		chebi:35683		lincs	LSM-24207;	;formula	C18H14N4O2S2
chebi:64510				carbapenam		C7H8NO3R	carbapenams	[H][C@]12CCC(N1C(=O)C2C)C(O)=O		chebi:35627		wikipedia	Carbapenam;	;formula	C7H8NO3R
chebi:61727				dec-2-enal		dec-2-enal	InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3	2-decenaldehyde	154.24930	2-decen-1-al	C10H18O	3-heptyl-acrolein	[H]C(=O)C([H])=C([H])CCCCCCC	MMFCJPPRCYDLLZ-UHFFFAOYSA-N	2-decenal	3-heptylacrolein		chebi:51688	chebi:61870		cas	3913-71-1;	;reaxys	1760551;	;pmid	23543734	14081933	20164502	20736172;	;formula	C10H18O;	;lipid_maps_instance	LMFA06000053
chebi:89032				DG(20:2(11Z,14Z)/16:1(9Z)/0:0)		DAG(20:2/16:1)	DAG(20:2w6/16:1w7)	Diacylglycerol	Diglyceride	C39H70O5	InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,37,40H,3-10,12,15,19-36H2,1-2H3/b13-11-,16-14-,18-17-/t37-/m0/s1	618.972	UTOYVHXRVASAFH-YCGDJTGESA-N	DAG(20:2n6/16:1n7)	DAG(36:3)	DG(20:2n6/16:1n7)	1-Eicosadienoyl-2-palmitoleoyl-sn-glycerol	Diacylglycerol(20:2/16:1)	Diacylglycerol(20:2n6/16:1n7)	DG(20:2/16:1)	(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropyl (11Z,14Z)-icosa-11,14-dienoate	Diacylglycerol(20:2w6/16:1w7)	Diacylglycerol(36:3)	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])O	DG(36:3)	DG(20:2w6/16:1w7)		chebi:18035		hmdb	HMDB07418;	;pmid	20671299;	;formula	C39H70O5
chebi:29193				oxide(.1-)		oxide(1-)	O	oxide(.1-)	SUNFGZRUFCAYCR-UHFFFAOYSA-N	InChI=1S/O/q-1	oxidanidyl	oxygen anion	15.99940	[O-]		chebi:33264		cas	14337-01-0;	;gmelin	14915;	;formula	O
chebi:71076				N-octadecenoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	C41H77NO8	1-O-beta-D-glucosyl-15-methyl-N-octadecenoylhexadecasphing-4-enine		chebi:70815		formula	C41H77NO8
chebi:101571				2-[(2R,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide		MAZJZTZSELFTOO-RZFNWQHOSA-N	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@@H](O3)CC(=O)NCC4=CC=CC=C4F)N(C2=O)C	C25H30FN3O6S	519.588	InChI=1S/C25H30FN3O6S/c1-3-36(32,33)28-17-8-11-22-19(12-17)25(31)29(2)21-10-9-18(35-23(21)15-34-22)13-24(30)27-14-16-6-4-5-7-20(16)26/h4-8,11-12,18,21,23,28H,3,9-10,13-15H2,1-2H3,(H,27,30)/t18-,21+,23-/m1/s1		chebi:35358		lincs	LSM-12934;	;formula	C25H30FN3O6S
chebi:6535				Lophocerine		COc1cc2CCN(C)C(CC(C)C)c2cc1O	249.349	InChI=1S/C15H23NO2/c1-10(2)7-13-12-9-14(17)15(18-4)8-11(12)5-6-16(13)3/h8-10,13,17H,5-7H2,1-4H3	C15H23NO2	GEHUGSUAESFIIV-UHFFFAOYSA-N	Lophocerine				cas	19485-63-3;	;kegg	C09571;	;knapsack	C00001880;	;formula	C15H23NO2
chebi:102006				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone		481.607	InChI=1S/C23H35N3O6S/c1-17-5-3-4-6-22(17)33(29,30)26-14-18(27)15-31-16-21-20(26)8-7-19(32-21)13-23(28)25-11-9-24(2)10-12-25/h3-6,18-21,27H,7-16H2,1-2H3/t18-,19+,20+,21-/m1/s1	AEYAMMVRWLJFNH-IVAOSVALSA-N	CC1=CC=CC=C1S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)N4CCN(CC4)C)O	C23H35N3O6S		chebi:35358		lincs	LSM-13367;	;formula	C23H35N3O6S
chebi:60002				D-glycero-D-manno-heptose 1-phosphate(2-)		InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7?/m1/s1	[H][C@@]1(OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO	D-glycero-D-manno-heptose 1-phosphate	C7H13O10P	288.14590	KMEJCSKJXSBBAN-NNPWBXLPSA-L				formula	C7H13O10P
chebi:92736				N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide		341.529	InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/t19-,20+/m0/s1	BLTCBVOJNNKFKC-VQTJNVASSA-N	CCCCCCCCCCCCCC=C[C@H]([C@H](CO)NC(=O)C)O	C20H39NO3		chebi:17761		lincs	LSM-2927;	;formula	C20H39NO3
chebi:109065				2-[(4-aminophenyl)thio]-N-(3-nitrophenyl)acetamide		InChI=1S/C14H13N3O3S/c15-10-4-6-13(7-5-10)21-9-14(18)16-11-2-1-3-12(8-11)17(19)20/h1-8H,9,15H2,(H,16,18)	C1=CC(=CC(=C1)[N+](=O)[O-])NC(=O)CSC2=CC=C(C=C2)N	303.338	C14H13N3O3S	ZBGSZXXCRMGRTB-UHFFFAOYSA-N				lincs	LSM-20463;	;formula	C14H13N3O3S
chebi:34722				diphenyl carbonate		Ph2CO3	ROORDVPLFPIABK-UHFFFAOYSA-N	C13H10O3	Diphenyl carbonate	O=C(Oc1ccccc1)Oc1ccccc1	diphenyl carbonate	carbonic acid, diphenyl ester	InChI=1S/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H	214.21670	(PhO)2CO		chebi:46722		wikipedia	Diphenyl_carbonate;	;beilstein	1074863;	;kegg	C14507;	;formula	C13H10O3;	;cas	102-09-0;	;patent	WO2011014374	US2010197952	US2011245527	WO2010001870	CN101628874	US2011098499	US2011152558	US2011046409;	;reaxys	1074863
chebi:68381				arjunolic acid		RWNHLTKFBKYDOJ-DDHMHSPCSA-N	C30H48O5	(2alpha,3beta)-2,3,23-trihydroxyolean-12-en-28-oic acid	488.69910	[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O	(2alpha,3beta,4alpha)-2,3,23-trihydroxyolean-12-en-28-oic acid	InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1		chebi:35868		hmdb	HMDB34502;	;formula	C30H48O5;	;cas	465-00-9;	;patent	CN101416970	GB923414	WO2013064326;	;pmid	21046976	22486656	21732908	23402784;	;reaxys	2712723
chebi:99471				LSM-10850		InChI=1S/C18H23F3N4O4/c1-2-6-22-17(29)25-12-7-24-11(4-3-5-13(24)27)15(25)14(10(12)8-26)16(28)23-9-18(19,20)21/h3-5,10,12,14-15,26H,2,6-9H2,1H3,(H,22,29)(H,23,28)/t10-,12-,14+,15+/m1/s1	416.396	YCXHAHZKXMJVEB-DWZYQQQCSA-N	CCCNC(=O)N1[C@@H]2CN3C(=O)C=CC=C3[C@H]1[C@H]([C@@H]2CO)C(=O)NCC(F)(F)F	C18H23F3N4O4		chebi:46770		lincs	LSM-10850;	;formula	C18H23F3N4O4
chebi:55326				pentolinium tartrate		Pentapyrrolidium bitartrate	Pentolinium ditartrate	Pentolonium tartrate	HSMKTIKKPMTUQH-WBPXWQEISA-L	Tartrate de pentolonium	O[C@H]([C@@H](O)C([O-])=O)C(O)=O.O[C@H]([C@@H](O)C([O-])=O)C(O)=O.C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1	1,1'-pentane-1,5-diylbis(1-methylpyrrolidinium) bis[(2R,3R)-3-carboxy-2,3-dihydroxypropanoate]	Tensilest	Pentalinium tartrate	Pendine	Pentamethylene-1,5-bis(1'-methylpyrrolidinium tartrate)	Tartrato de pentolonio	Pentolonii tartras	pentolineum tartrate	Pentolinium bitartrate	C23H42N2O12	InChI=1S/C15H32N2.2C4H6O6/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17;2*5-1(3(7)8)2(6)4(9)10/h3-15H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10)/q+2;;/p-2/t;2*1-,2-/m.11/s1	538.58580	Recuryl				cas	52-62-0;	;formula	C23H42N2O12;	;beilstein	5216205;	;drugbank	DB01090;	;pmid	6196640	14351794	14353636	588388	13234334	13365064	13649541;	;reaxys	5216205
chebi:40547				1-aminocyclopentanecarboxylic acid		C6H11NO2	1-Amino-1-cyclopentanecarboxylic acid	InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)	1-Amino-1-carboxycyclopentane	NILQLFBWTXNUOE-UHFFFAOYSA-N	NC1(CCCC1)C(O)=O	1-Aminocyclopentane-1-carboxylic acid	1-aminocyclopentane-1-carboxylic acid	Cycloleucin	1-Aminocyclopentanecarboxylic acid	Cycloleucine	ACPC	Cyclo-leucine	129.15700		chebi:83925		wikipedia	Cycloleucine;	;pdbechem	AC5;	;kegg	C03969;	;chemspider	2798;	;formula	C6H11NO2;	;cas	52-52-8;	;drugbank	DB04620;	;reaxys	636626;	;pmid	6028026	22402366	5673450	624950	956827	13880910	13983935	970113	15747318	5703023	13916973
chebi:18258		chebi:11701	chebi:11702	chebi:19894	chebi:9722	chebi:13059	chebi:45840		3,3',5-triiodo-L-thyronine		O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine	Tertroxin	C15H12I3NO4	InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1	4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo-L-phenylalanine	liothyroninum	3,3',5-triiodo-L-thyronine	L-3,5,3'-Triiodothyronine	Liothyronine	N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O	AUYYCJSJGJYCDS-LBPRGKRZSA-N	liothyronine	L-T3	Triiodothyronine	liotironina	3,5,3'-Triiodo-L-thyronine	650.97350	3,5,3'TRIIODOTHYRONINE	3,5,3'-Triiodothyronine	Tresitope	T3		chebi:24864	chebi:53291	chebi:24863		wikipedia	Triiodothyronine;	;lincs	LSM-3991;	;kegg	D08128	C02465;	;formula	C15H12I3NO4;	;beilstein	2710227;	;metacyc	CPD-10813;	;pmid	15206581	19339791	11738632;	;cas	6893-02-3;	;pdbechem	T3;	;hmdb	HMDB00265;	;drugbank	DB00279;	;reaxys	2710227
chebi:112093				N-[(4S,7R,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		481.607	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3	VDBLZQGQIDKANX-VWKPWSFCSA-N	InChI=1S/C23H35N3O6S/c1-15-12-26(22(27)10-17-6-7-17)16(2)14-32-20-9-8-18(24-33(5,29)30)11-19(20)23(28)25(3)13-21(15)31-4/h8-9,11,15-17,21,24H,6-7,10,12-14H2,1-5H3/t15-,16+,21-/m1/s1	C23H35N3O6S		chebi:24995		lincs	LSM-23506;	;formula	C23H35N3O6S
chebi:113113				N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-4-oxo-4-thiophen-2-ylbutanamide		InChI=1S/C21H19ClN2O5S2/c1-29-18-10-8-14(23-21(26)11-9-17(25)19-7-4-12-30-19)13-20(18)31(27,28)24-16-6-3-2-5-15(16)22/h2-8,10,12-13,24H,9,11H2,1H3,(H,23,26)	478.972	C21H19ClN2O5S2	QCGPRAFFLKMLQO-UHFFFAOYSA-N	COC1=C(C=C(C=C1)NC(=O)CCC(=O)C2=CC=CS2)S(=O)(=O)NC3=CC=CC=C3Cl		chebi:35358		lincs	LSM-24523;	;formula	C21H19ClN2O5S2
chebi:91544				2-aminopropanoic acid [1-(4-chlorophenyl)-2-methylpropan-2-yl] ester		FZSPJBYOKQPKCD-UHFFFAOYSA-N	CC(C(=O)OC(C)(C)CC1=CC=C(C=C1)Cl)N	C13H18ClNO2	255.741	InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3		chebi:46874		lincs	LSM-1333;	;formula	C13H18ClNO2
chebi:98032				LSM-9411		YDHXSWOLXDIZHC-GUNTVATQSA-N	C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21+,22+,23-/m0/s1	C25H35N3O6	473.563		chebi:24995		lincs	LSM-9411;	;formula	C25H35N3O6
chebi:74238				phosphatidylinositol 34:2(1-)		phosphatidylinositol(34:2)	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	PI(34:2)	C43H78O13P	PI 34:2		chebi:57880		formula	C43H78O13P
chebi:1905				4-methylumbelliferone sulfate		InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)	4-Methylumbelliferone sulfate	C10H8O6S	4-Methylumbelliferyl sulfate	256.233	Cc1cc(=O)oc2cc(OS(O)(=O)=O)ccc12	FUYLLJCBCKRIAL-UHFFFAOYSA-N		chebi:37839		cas	25892-63-1;	;kegg	C11585;	;formula	C10H8O6S
chebi:94717				LSM-5782		527.605	C1CN(CCN1C[C@H](COC2=CC=CC3=C2C=CC=N3)O)C4C5=CC=CC=C5[C@H]6[C@H](C6(F)F)C7=CC=CC=C47	IHOVFYSQUDPMCN-XAKVHENESA-N	C32H31F2N3O2	InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31?/m1/s1				lincs	LSM-5782;	;formula	C32H31F2N3O2
chebi:125421				LSM-36909		InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3	OQIQSTLJSLGHID-UHFFFAOYSA-N	C17H12O6	312.274	COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1				lincs	LSM-36909;	;formula	C17H12O6
chebi:64507				18-methylnonadec-1-ene		280.53160	C20H40	InChI=1S/C20H40/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)3/h4,20H,1,5-19H2,2-3H3	18-methyl-1-nonadecene	MIFZKKJXDFCYRZ-UHFFFAOYSA-N	CC(C)CCCCCCCCCCCCCCCC=C		chebi:32878		metacyc	CPD-14221;	;formula	C20H40;	;pmid	21216900
chebi:3914				Crinamine		YGPRSGKVLATIHT-SPOWBLRKSA-N	C17H19NO4	InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15-,16-,17-/m0/s1	Crinamine	(3alpha,5alpha,11R,13beta,19alpha)-1, 2-Didehydro-3-methoxycrinan-11-ol	CO[C@@H]1C[C@@H]2N3C[C@H](O)[C@@]2(C=C1)c1cc2OCOc2cc1C3	301.338				cas	639-41-8;	;kegg	C08525;	;knapsack	C00001569;	;formula	C17H19NO4
chebi:18425		chebi:11482	chebi:1029	chebi:11481		2-C-methyl-D-erythritol 2,4-cyclic diphosphate		InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5+/m1/s1	SFRQRNJMIIUYDI-UHNVWZDZSA-N	3-Methyl-1,2,3,4-tetrahydroxybutane-1,3-cyclic bisphosphate	C[C@@]1(CO)OP(O)(=O)OP(O)(=O)OC[C@H]1O	278.09090	2-C-Methyl-D-erythritol 2,4-cyclodiphosphate	(6S,7R)-6-(hydroxymethyl)-6-methyl-1,3,5,2,4-trioxadiphosphocane-2,4,7-triol 2,4-dioxide	C5H12O9P2				cas	143488-44-2;	;pdbechem	CDI;	;kegg	C11453;	;knapsack	C00007295;	;formula	C5H12O9P2
chebi:125784				(6S,7R,8S)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		467.509	TZMUHRKRDKHYRQ-VDKIKQQVSA-N	CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F	C26H27F2N3O3	InChI=1S/C26H27F2N3O3/c1-16(2)4-3-5-17-6-8-18(9-7-17)25-22-13-30(14-24(33)31(22)23(25)15-32)26(34)29-21-12-19(27)10-11-20(21)28/h6-12,16,22-23,25,32H,4,13-15H2,1-2H3,(H,29,34)/t22-,23-,25-/m1/s1				lincs	LSM-37353;	;formula	C26H27F2N3O3
chebi:27588		chebi:1862	chebi:20406		4-hydroxycinnamyl alcohol 4-beta-D-glucoside		4-Hydroxycinnamyl alcohol 4-D-glucoside	OCC=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	C15H20O7	312.31510	p-Coumaryl alcohol 4-O-glucoside	CRVXJSNSTGEXDX-UXXRCYHCSA-N	InChI=1S/C15H20O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h1-6,11-20H,7-8H2/t11-,12-,13+,14-,15-/m1/s1	4-(3-hydroxyprop-1-en-1-yl)phenyl beta-D-glucopyranoside		chebi:20346		kegg	C05855;	;formula	C15H20O7
chebi:97894				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-methoxyphenyl)methyl]acetamide		531.644	IQZRHVPMCXNVFS-CIXDGQAGSA-N	InChI=1S/C31H37N3O5/c1-37-29-8-3-2-6-25(29)17-33-31(36)16-27-9-10-28-30(39-27)21-38-20-26(35)19-34(28)18-22-5-4-7-24(15-22)23-11-13-32-14-12-23/h2-8,11-15,26-28,30,35H,9-10,16-21H2,1H3,(H,33,36)/t26-,27+,28+,30-/m0/s1	COC1=CC=CC=C1CNC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3CC4=CC=CC(=C4)C5=CC=NC=C5)O	C31H37N3O5				lincs	LSM-9273;	;formula	C31H37N3O5
chebi:81301				Nicofetamide		N-(1,2-Diphenylethyl)nicotinamide	O=C(NC(Cc1ccccc1)c1ccccc1)c1cccnc1	InChI=1S/C20H18N2O/c23-20(18-12-7-13-21-15-18)22-19(17-10-5-2-6-11-17)14-16-8-3-1-4-9-16/h1-13,15,19H,14H2,(H,22,23)	C20H18N2O	302.36970	DWODOIKZDGJOPQ-UHFFFAOYSA-N				cas	553-06-0;	;kegg	C17729;	;formula	C20H18N2O
chebi:119109				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-(2-pyridinyl)acetamide		CN1CCN(CC1)C(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3	C20H28N4O4	KPQAGDNSAAOMGS-KZNAEPCWSA-N	388.461	InChI=1S/C20H28N4O4/c1-23-8-10-24(11-9-23)20(27)13-16-5-6-17(18(14-25)28-16)22-19(26)12-15-4-2-3-7-21-15/h2-7,16-18,25H,8-14H2,1H3,(H,22,26)/t16-,17-,18-/m1/s1				lincs	LSM-30558;	;formula	C20H28N4O4
chebi:91299				lysophosphatidylcholine(0:0/18:0)		523.68320	LPC(0:0/18:0)	[C@@H](CO)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*	C26H54NO7P	LysoPC(0:0/18:0)		chebi:64561	chebi:57875		formula	C26H54NO7P
chebi:48922				ribarate(2-)				chebi:48919		formula	
chebi:86115				(25R)-3beta,4beta-dihydroxycholest-5-en-26-al		C27H44O3	(25R)-3beta,4beta-dihydroxycholest-5-en-26-al	InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)20-10-11-21-19-8-9-23-25(30)24(29)13-15-27(23,4)22(19)12-14-26(20,21)3/h9,16-22,24-25,29-30H,5-8,10-15H2,1-4H3/t17-,18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1	(3beta,4beta,25R)-3,4-dihydroxycholest-5-en-26-al	C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O	MHAIQEGJDLCDNU-KUYJPBLDSA-N	416.63650		chebi:36884	chebi:131565	chebi:35348		pmid	12077124;	;formula	C27H44O3
chebi:91158				8-(methylsulfinyl)octylamine		8-(methylsulfinyl)-1-aminooctane	C9H21NOS	SSWZIHDEYOORCA-UHFFFAOYSA-N	191.336	8-methylsulfinyloctylamine	8-(methanesulfinyl)octan-1-amine	8-MeSO-octyl-NH2	C(CCCCS(C)=O)CCCN	InChI=1S/C9H21NOS/c1-12(11)9-7-5-3-2-4-6-8-10/h2-10H2,1H3				reaxys	28063961;	;formula	C9H21NOS;	;pmid	25457500
chebi:71461				isoheptadecanoyl-CoA(4-)		isoheptadecanoyl-coenzyme A(4-)	15-methylhexadecanoyl-CoA(4-)	CC(C)CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C38H64N7O17P3S	15-methylhexadecanoyl-coenzyme A(4-)	1015.93800	InChI=1S/C38H68N7O17P3S/c1-26(2)16-14-12-10-8-6-5-7-9-11-13-15-17-29(47)66-21-20-40-28(46)18-19-41-36(50)33(49)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-32(61-63(51,52)53)31(48)37(60-27)45-25-44-30-34(39)42-24-43-35(30)45/h24-27,31-33,37,48-49H,5-23H2,1-4H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-4/t27-,31-,32-,33+,37-/m1/s1	AZUNRVWJJVHLJB-DUPKZGIXSA-J	isoheptadecanoyl-coA	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(15-methylhexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}		chebi:83139	chebi:77332		formula	C38H64N7O17P3S
chebi:97675				methyl 2-[(1S,3S,4aR,9aS)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate		HQNYHUFQGPMYGV-PWXJCGIASA-N	C15H19NO5	293.316	InChI=1S/C15H19NO5/c1-19-14(18)6-9-5-11-10-4-8(16)2-3-12(10)21-15(11)13(7-17)20-9/h2-4,9,11,13,15,17H,5-7,16H2,1H3/t9-,11+,13-,15-/m0/s1	COC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)N				lincs	LSM-9054;	;formula	C15H19NO5
chebi:97701				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide		C21H25N3O6S	InChI=1S/C21H25N3O6S/c1-31(27,28)24-13-5-6-18-16(8-13)17-9-15(29-19(12-25)21(17)30-18)10-20(26)23-11-14-4-2-3-7-22-14/h2-8,15,17,19,21,24-25H,9-12H2,1H3,(H,23,26)/t15-,17-,19+,21+/m0/s1	JZVGIVMTJSWJDH-ICSUOEFDSA-N	447.507	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=N4		chebi:35358		lincs	LSM-9080;	;formula	C21H25N3O6S
chebi:94412				N-[1-[[1-[[1-[[1-[[1-[[1-[[(2S)-1-[2-[(carbamoylhydrazo)-oxomethyl]-1-pyrrolidinyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxo-2-pyrrolidinecarboxamide		InChI=1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)/t38?,39-,40?,41?,42?,43?,44?,45?,46?/m0/s1	C59H84N18O14	BLCLNMBMMGCOAS-KJLMDEBVSA-N	1269.413	CC(C)CC(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(=O)N)NC(=O)C(COC(C)(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6		chebi:16670		lincs	LSM-5104;	;formula	C59H84N18O14
chebi:113608				N-[[(2S,3S)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide		ANXKOFDVDMSSFK-SFYKDHMMSA-N	InChI=1S/C25H35N3O5S/c1-17-10-12-20(13-11-17)34(31,32)27(6)15-23-18(2)14-28(19(3)16-29)25(30)21-8-7-9-22(26(4)5)24(21)33-23/h7-13,18-19,23,29H,14-16H2,1-6H3/t18-,19-,23+/m0/s1	489.630	C25H35N3O5S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO		chebi:35358		lincs	LSM-25040;	;formula	C25H35N3O5S
chebi:105632				2-methoxy-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide		InChI=1S/C9H9N3O2S2/c1-14-5-7(13)10-9-12-11-8(16-9)6-3-2-4-15-6/h2-4H,5H2,1H3,(H,10,12,13)	255.319	C9H9N3O2S2	COCC(=O)NC1=NN=C(S1)C2=CC=CS2	BGOHMAJTGWYSNO-UHFFFAOYSA-N				lincs	LSM-16995;	;formula	C9H9N3O2S2
chebi:86120				(11Z)-hexadec-11-enoyl-CoA(4-)		(11Z)-hexadecenoyl-CoA(4-)	C37H60N7O17P3S	LFNOUYUFXGXNNP-UBPKJMQESA-J	InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h7-8,24-26,30-32,36,47-48H,4-6,9-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b8-7-/t26-,30-,31-,32+,36-/m1/s1	CCCC\\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(11Z)-hexadec-11-enoyl-coenzyme A(4-)	(11Z)-hexadecenoyl-CoA	999.89700	(11Z)-hexadecenoyl-coenzyme A(4-)		chebi:77331	chebi:83139		metacyc	CPD-16001;	;formula	C37H60N7O17P3S
chebi:126488				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide		724.833	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	CBAAPWVHONFTKW-DWLUSBQNSA-N	InChI=1S/C35H47F3N4O7S/c1-22-18-42(23(2)21-43)34(44)30-17-29(40-50(45,46)33-25(4)39-49-26(33)5)14-15-31(30)48-24(3)9-7-8-16-47-32(22)20-41(6)19-27-10-12-28(13-11-27)35(36,37)38/h10-15,17,22-24,32,40,43H,7-9,16,18-21H2,1-6H3/t22-,23+,24-,32-/m0/s1	C35H47F3N4O7S		chebi:24995		lincs	LSM-38052;	;formula	C35H47F3N4O7S
chebi:104062				4-(2-hydroxyethylamino)-2-methyl-6-quinolinol		UNPDIILTQRDEBJ-UHFFFAOYSA-N	InChI=1S/C12H14N2O2/c1-8-6-12(13-4-5-15)10-7-9(16)2-3-11(10)14-8/h2-3,6-7,15-16H,4-5H2,1H3,(H,13,14)	218.252	C12H14N2O2	CC1=NC2=C(C=C(C=C2)O)C(=C1)NCCO				lincs	LSM-15420;	;formula	C12H14N2O2
chebi:94279				N-[3,5-bis(trifluoromethyl)phenyl]-2-[(2,2-dimethyl-4-oxo-3H-thiopyran-6-yl)thio]acetamide		443.430	VUUDWEYEOVQVIE-UHFFFAOYSA-N	C17H15F6NO2S2	InChI=1S/C17H15F6NO2S2/c1-15(2)7-12(25)6-14(28-15)27-8-13(26)24-11-4-9(16(18,19)20)3-10(5-11)17(21,22)23/h3-6H,7-8H2,1-2H3,(H,24,26)	CC1(CC(=O)C=C(S1)SCC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C				lincs	LSM-4906;	;formula	C17H15F6NO2S2
chebi:79051				icas#1		InChI=1S/C22H29NO7/c1-13(7-3-6-10-20(25)26)28-22-18(24)11-19(14(2)29-22)30-21(27)16-12-23-17-9-5-4-8-15(16)17/h4-5,8-9,12-14,18-19,22-24H,3,6-7,10-11H2,1-2H3,(H,25,26)/t13-,14+,18-,19-,22-/m1/s1	C[C@H](CCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12	(6R)-6-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}heptanoic acid	6R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-heptanoic acid	C22H29NO7	419.46820	YRHZEQFAUQVVIS-FAVIALCLSA-N		chebi:79024	chebi:25384		smid	icas%231%0D;	;cas	1355681-28-5;	;pmid	22253572	22239548;	;formula	C22H29NO7;	;reaxys	22233443
chebi:65480				bellidin		MPXAWSABMVLIBU-UHFFFAOYSA-N	1,3,5,8-tetrahydroxy-9H-xanthen-9-one	Demethylbellidifolin	1,3,5,8-Tetrahydroxyxanthone	DMB	Oc1cc(O)c2c(c1)oc1c(O)ccc(O)c1c2=O	C13H8O6	InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H	1,3,5,8-tetrahydroxyxanthen-9-one	260.19900	Desmethylbellidifolin		chebi:51149		kegg	C10056;	;formula	C13H8O6;	;cas	2980-32-7;	;pmid	4712626	12221593	1133711	14750034	3174858	15490334	19533580	3889613	21675853	17127518	15234768;	;knapsack	C00002946;	;reaxys	286545
chebi:70137				smenospongines C		C[C@H]1CC[C@@]2(C)[C@@H](CCCC2=C)[C@]1(C)CC1=C(O)C(=O)C=C(NCCC(O)=O)C1=O	415.52250	ADOWBZYFYUOPDL-ZZWUPXSGSA-N	C24H33NO5	InChI=1S/C24H33NO5/c1-14-6-5-7-19-23(14,3)10-8-15(2)24(19,4)13-16-21(29)17(12-18(26)22(16)30)25-11-9-20(27)28/h12,15,19,25,30H,1,5-11,13H2,2-4H3,(H,27,28)/t15-,19+,23+,24+/m0/s1	N-(4-hydroxy-3,6-dioxo-5-{[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidenedecahydronaphthalen-1-yl]methyl}cyclohexa-1,4-dien-1-yl)-beta-alanine		chebi:33706	chebi:33823	chebi:67273	chebi:25384		pmid	21155589;	;formula	C24H33NO5;	;reaxys	21223295
chebi:129994				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		559.654	PGWILGQCTOMTBZ-IABYTQIASA-N	C32H37N3O6	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	InChI=1S/C32H37N3O6/c1-21-16-35(22(2)19-36)32(38)26-15-25(33-31(37)14-23-7-5-4-6-8-23)10-12-27(26)41-30(21)18-34(3)17-24-9-11-28-29(13-24)40-20-39-28/h4-13,15,21-22,30,36H,14,16-20H2,1-3H3,(H,33,37)/t21-,22+,30+/m0/s1		chebi:22160		lincs	LSM-41545;	;formula	C32H37N3O6
chebi:128747				[(2S,3R)-6-(4-oxanylmethyl)-3-phenyl-1-(5-pyrimidinylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol		XGZWTPFXDIXACC-FGZHOGPDSA-N	394.511	C1COCCC1CN2CC3(C2)[C@@H]([C@H](N3CC4=CN=CN=C4)CO)C5=CC=CC=C5	InChI=1S/C23H30N4O2/c28-14-21-22(20-4-2-1-3-5-20)23(27(21)13-19-10-24-17-25-11-19)15-26(16-23)12-18-6-8-29-9-7-18/h1-5,10-11,17-18,21-22,28H,6-9,12-16H2/t21-,22-/m1/s1	C23H30N4O2				lincs	LSM-40301;	;formula	C23H30N4O2
chebi:33227				(E)-cinnamyl alcohol		(E)-cinnamyl alcohol	InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+	OC\\C=C\\c1ccccc1	OOCCDEMITAIZTP-QPJJXVBHSA-N	3-Phenyl-2-propen-1-ol	Styrylcarbinol	(2E)-3-phenylprop-2-en-1-ol	C9H10O	(E)-3-phenyl-2-propen-1-ol	134.17510		chebi:17177		wikipedia	Cinnamyl_alcohol;	;cas	4407-36-7	104-54-1;	;kegg	C02394;	;hmdb	HMDB29698;	;formula	C9H10O;	;gmelin	261108;	;beilstein	741973;	;metacyc	CINNAMYL-ALC;	;pmid	20940038	20431333;	;reaxys	741973
chebi:5568				guattegaumerine		InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30-/m1/s1	7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-(2-hydroxy-5-((1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)phenyl)methyl)-6-methoxy-2-methyl-, (R-(R*,R*))-	(-)-N,N-dimethyllindoldhamine	C36H40N2O6	7,7'-Demethyldauricine	Guattegaumerine	596.71268	FDABVSXGAMFQQH-LOYHVIPDSA-N	COc1cc2CCN(C)[C@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O	(1R)-1-[4-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol	Dauriciline		chebi:35618		beilstein	1523406;	;kegg	C06511;	;formula	C36H40N2O6;	;cas	21446-35-5;	;pmid	17405005	3575505	19015976;	;knapsack	C00025616;	;reaxys	1523406
chebi:93657				6-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine		ZXEJWPWMSJXNCZ-UHFFFAOYSA-N	436.529	COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4OC)OC5CCCC5	InChI=1S/C23H24N4O3S/c1-28-19-10-6-5-9-17(19)22-24-25-23-27(22)26-18(14-31-23)15-11-12-20(29-2)21(13-15)30-16-7-3-4-8-16/h5-6,9-13,16H,3-4,7-8,14H2,1-2H3	C23H24N4O3S				lincs	LSM-4131;	;formula	C23H24N4O3S
chebi:108690				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		C33H40N4O6	InChI=1S/C33H40N4O6/c1-21-18-37(22(2)20-38)32(40)26-11-7-13-28(34-31(39)24-14-16-42-17-15-24)30(26)43-29(21)19-36(3)33(41)35-27-12-6-9-23-8-4-5-10-25(23)27/h4-13,21-22,24,29,38H,14-20H2,1-3H3,(H,34,39)(H,35,41)/t21-,22+,29+/m0/s1	588.695	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	XPBUGQRVLIPCFW-DKGMKSHISA-N				lincs	LSM-20089;	;formula	C33H40N4O6
chebi:39343				(1R)-trans-(alphaS)-cyphenothrin		CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C	FJDPATXIBIBRIM-VSKRKVRLSA-N	375.46024	(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	C24H25NO3	InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20-,21-,22+/m1/s1		chebi:39341		beilstein	3039535;	;formula	C24H25NO3
chebi:42605				(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl (piperidin-4-ylsulfanyl)acetate		477.70066	C27H43NO4S	(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl (piperidin-4-ylsulfanyl)acetate	(3AS,4R,5S,6S,8R,9R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]ANNULEN-8-YL (PIPERIDIN-4-YLTHIO)ACETATE		chebi:48619		pdbechem	G80;	;formula	C27H43NO4S
chebi:6376				Lapachenole		Lapachenole	C16H16O2	InChI=1S/C16H16O2/c1-16(2)9-8-11-10-14(17-3)12-6-4-5-7-13(12)15(11)18-16/h4-10H,1-3H3	BFGQXXNDFKWDMA-UHFFFAOYSA-N	240.298	COc1cc2C=CC(C)(C)Oc2c2ccccc12				cas	573-13-7;	;kegg	C09950;	;knapsack	C00003002;	;formula	C16H16O2
chebi:108505				N-(3-chlorophenyl)-2-[4-oxo-2-phenylimino-3-(2-pyridinylmethyl)-5-thiazolidinyl]acetamide		CZVQZVXLUOAFKN-UHFFFAOYSA-N	450.942	C23H19ClN4O2S	InChI=1S/C23H19ClN4O2S/c24-16-7-6-11-18(13-16)26-21(29)14-20-22(30)28(15-19-10-4-5-12-25-19)23(31-20)27-17-8-2-1-3-9-17/h1-13,20H,14-15H2,(H,26,29)	C1=CC=C(C=C1)N=C2N(C(=O)C(S2)CC(=O)NC3=CC(=CC=C3)Cl)CC4=CC=CC=N4		chebi:13248		lincs	LSM-19881;	;formula	C23H19ClN4O2S
chebi:72853				17(18)-EpETE		17,18-EEQ	(5Z,8Z,11Z,14Z)-16-(3-ethyloxiran-2-yl)hexadeca-5,8,11,14-tetraenoic acid	C20H30O3	17,18-EETeTr	InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12-	GPQVVJQEBXAKBJ-JPURVOHMSA-N	CCC1OC1C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O	17(18)-epoxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid	318.45040	17,18-epoxyicosatetraenoic acid	17,18-epoxyeicosatetraenoic acid		chebi:72852		hmdb	HMDB10212;	;reaxys	20599767;	;formula	C20H30O3;	;lipid_maps_instance	LMFA03000004
chebi:78				(-)-Apparicine		(-)-Apparicine	InChI=1S/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/b13-3-/t14-/m1/s1	LCVACABZTLIWCE-CRAFIKPXSA-N	264.365	C\\C=C1\\C[N@]2CC[C@@H]1C(=C)c1[nH]c3ccccc3c1C2	C18H20N2				cas	2122-36-3;	;kegg	C09036;	;knapsack	C00001689;	;formula	C18H20N2
chebi:71125				N-pentacosenoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	1-O-beta-D-glucosyl-15-methyl-N-pentacosenoylhexadecasphing-4-enine	C48H91NO8		chebi:70815		formula	C48H91NO8
chebi:26667				sialic acid		Sialsaeure	acide sialique	acides sialique	Sialsaeuren	sialic acids		chebi:25508		formula	
chebi:57660				myo-inositol 1,3,4,6-tetrakisphosphate(8-)		InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4+,5-,6+	C6H8O18P4	ZAWIXNGTTZTBKV-JMVOWJSSSA-F	492.01200	1D-myo-inositol 1,3,4,6-tetrakisphosphate	O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O	myo-inositol 1,3,4,6-tetrakis(phosphate)	myo-inositol 1,3,4,6-tetrakisphosphate octaanion				beilstein	7071293;	;formula	C6H8O18P4
chebi:66056				hyperixanthone A		3,6,8-trihydroxy-5-(2-methylbut-3-en-2-yl)-1,1-bis(3-methylbut-2-en-1-yl)-1H-xanthene-2,9-dione	PJKSIBQLLLINDT-UHFFFAOYSA-N	CC(C)=CCC1(CC=C(C)C)C(=O)C(O)=Cc2oc3c(c(O)cc(O)c3c(=O)c12)C(C)(C)C=C	InChI=1S/C28H32O6/c1-8-27(6,7)22-18(30)13-17(29)21-24(32)23-20(34-25(21)22)14-19(31)26(33)28(23,11-9-15(2)3)12-10-16(4)5/h8-10,13-14,29-31H,1,11-12H2,2-7H3	1,2-dihydro-3,6,8-trihydroxy-1,1-bis(3-methyl-but-2-enyl)-5-(1,1-dimethyl-prop-2-enyl)-xanthen-2,9-dione	C28H32O6	464.55010		chebi:51149		formula	C28H32O6
chebi:132082		chebi:94191		entinostat		SNDX 275	MS-275	SNDX-275	C21H20N4O3	BAY 86-5274	BAY86-5274	pyridin-3-ylmethyl {4-[(2-aminophenyl)carbamoyl]benzyl}carbamate	entinostatum	MS-27-275	INVTYAOGFAGBOE-UHFFFAOYSA-N	InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)	entinostat	N-(2-aminophenyl)-4-(N-(pyridin-3-ylmethoxycarbonyl)aminomethyl)benzamide	MS 27-275	C(=O)(OCC1=CN=CC=C1)NCC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3N	N-[[4-[(2-aminoanilino)-oxomethyl]phenyl]methyl]carbamic acid 3-pyridinylmethyl ester	MS 275	376.409		chebi:23003	chebi:22702		wikipedia	Entinostat;	;lincs	LSM-4811;	;kegg	D09338;	;formula	C21H20N4O3;	;cas	209783-80-2;	;pmid	10200307	21767511	26464689	23410027	25610877	12414635	23247046	26098363	26614912	24147654	26711240	27151994;	;reaxys	8442710
chebi:5763				hordatine B		C29H40N8O5	LRLXAXGCQUOKIO-LHYVIZPNSA-N	(2S,3S)-N-(4-carbamimidamidobutyl)-5-{(1E)-3-[(4-carbamimidamidobutyl)amino]-3-oxoprop-1-en-1-yl}-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide	InChI=1S/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/b11-6+/t24-,25+/m0/s1	580.67850	COc1cc(\\C=C\\C(=O)NCCCCNC(N)=N)cc2[C@@H]([C@H](Oc12)c1ccc(O)cc1)C(=O)NCCCCNC(N)=N		chebi:35618	chebi:35779		cas	10502-21-3;	;kegg	C08308;	;knapsack	C00001416;	;formula	C29H40N8O5
chebi:61165				D-alanyl ester		(R)-alanyl esters	(R)-alanyl ester	COC(=O)[C@H](C)N	D-alanate esters	103.11980	(R)-alanate esters	D-alanate ester	C3H6NO2R	(R)-alanate ester	D-alanyl esters		chebi:46874		formula	C3H6NO2R
chebi:50388		chebi:63713		tuberculosinyl diphosphate		tuberculosinol diphosphate	halima-5,13-dien-15-yl diphosphate	(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate	C20H36O7P2	BPSHPRCHMGHBGC-AHKHSGQUSA-N	InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t16-,18+,20+/m0/s1	5(6),13-halimadiene-15-yl diphosphate	[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O	halima-5(6),13-dien-15-ol diphosphate	450.44316		chebi:36772		pmid	15719101;	;formula	C20H36O7P2
chebi:130578				1-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		C27H36Cl2N4O4	551.506	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	FCCAVEYMXYQNMW-LLJLJFOGSA-N	InChI=1S/C27H36Cl2N4O4/c1-16(2)30-27(36)31-23-8-6-7-20-25(23)37-24(17(3)12-33(26(20)35)18(4)15-34)14-32(5)13-19-9-10-21(28)22(29)11-19/h6-11,16-18,24,34H,12-15H2,1-5H3,(H2,30,31,36)/t17-,18-,24+/m0/s1		chebi:23697		lincs	LSM-42127;	;formula	C27H36Cl2N4O4
chebi:124494				N-cyclobutyl-2-[(2S,5R,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide		NFGCCTFMVYXSBN-UAGQMJEPSA-N	C1CC(C1)NC(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	400.467	InChI=1S/C18H25FN2O5S/c19-12-4-7-15(8-5-12)27(24,25)21-16-9-6-14(26-17(16)11-22)10-18(23)20-13-2-1-3-13/h4-5,7-8,13-14,16-17,21-22H,1-3,6,9-11H2,(H,20,23)/t14-,16+,17-/m0/s1	C18H25FN2O5S				lincs	LSM-35936;	;formula	C18H25FN2O5S
chebi:124488				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		389.489	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C21H31N3O4/c1-13-11-24(14(2)12-25)20(26)9-16-8-17(23-21(27)15-4-5-15)6-7-18(16)28-19(13)10-22-3/h6-8,13-15,19,22,25H,4-5,9-12H2,1-3H3,(H,23,27)/t13-,14+,19-/m1/s1	DLUYSMSGKJYNFL-BIENJYKASA-N	C21H31N3O4				lincs	LSM-35930;	;formula	C21H31N3O4
chebi:114688				1-methyl-N-[4-(trifluoromethyl)phenyl]-4-imidazolesulfonamide		C11H10F3N3O2S	QFMCGTGHSYOLIV-UHFFFAOYSA-N	305.278	InChI=1S/C11H10F3N3O2S/c1-17-6-10(15-7-17)20(18,19)16-9-4-2-8(3-5-9)11(12,13)14/h2-7,16H,1H3	CN1C=C(N=C1)S(=O)(=O)NC2=CC=C(C=C2)C(F)(F)F		chebi:35358		lincs	LSM-26150;	;formula	C11H10F3N3O2S
chebi:52753				perylenediimide		Anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone	C24H10N2O4	Perylimid	Perylene-3,4:9,10-tetracarboxydiimide	O=c1[nH]c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c37)c46)c(=O)[nH]c5=O	isoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone	InChI=1S/C24H10N2O4/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11/h1-8H,(H,25,27,28)(H,26,29,30)	3,4,9,10-Perylenetetracarboxylic acid diimide	390.34720	KJOLVZJFMDVPGB-UHFFFAOYSA-N		chebi:35356		beilstein	358462;	;cas	81-33-4;	;formula	C24H10N2O4
chebi:6904				metoprolol		COCCc1ccc(OCC(O)CNC(C)C)cc1	IUBSYMUCCVWXPE-UHFFFAOYSA-N	1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol	267.36394	(RS)-Metoprolol	C15H25NO3	Metoprolol	InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3	1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol		chebi:35618	chebi:35681	chebi:35533		wikipedia	Metoprolol;	;lincs	LSM-1259;	;kegg	C07202	D02358;	;hmdb	HMDB01932;	;formula	C15H25NO3;	;cas	37350-58-6	51384-51-1;	;drugbank	DB00264;	;reaxys	1117585;	;pmid	15140634	15797646	24025984
chebi:95951				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester		C24H35N5O6	IKCPXJXAZOQLMC-SVMVAKDDSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)N=N2)[C@H](C)CO	489.566	InChI=1S/C24H35N5O6/c1-17-12-29(18(2)15-30)23(31)6-5-11-28-13-19(25-26-28)16-34-22(17)14-27(3)24(32)35-21-9-7-20(33-4)8-10-21/h7-10,13,17-18,22,30H,5-6,11-12,14-16H2,1-4H3/t17-,18+,22-/m0/s1		chebi:24995		lincs	LSM-7330;	;formula	C24H35N5O6
chebi:67526				prenylterphenyllin A		InChI=1S/C25H26O6/c1-14(2)5-6-16-11-15(7-9-19(16)26)18-13-22(30-3)23(24(29)25(18)31-4)17-8-10-20(27)21(28)12-17/h5,7-13,26-29H,6H2,1-4H3	COc1cc(-c2ccc(O)c(CC=C(C)C)c2)c(OC)c(O)c1-c1ccc(O)c(O)c1	422.47030	C25H26O6	3',6'-dimethoxy-3''-(3-methylbut-2-en-1-yl)-1,1':4',1''-terphenyl-2',3,4,4''-tetrol	VMYTYXJHKQRPTA-UHFFFAOYSA-N		chebi:51681		reaxys	21577517;	;formula	C25H26O6;	;pmid	21486068
chebi:103022				2-[(3S,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		VINMFOKKSKWMTO-ZSYWTGECSA-N	360.448	C20H28N2O4	C1C[C@H]2[C@@H](COC[C@H](CN2)O)O[C@H]1CC(=O)NC3CC4=CC=CC=C4C3	InChI=1S/C20H28N2O4/c23-16-10-21-18-6-5-17(26-19(18)12-25-11-16)9-20(24)22-15-7-13-3-1-2-4-14(13)8-15/h1-4,15-19,21,23H,5-12H2,(H,22,24)/t16-,17+,18-,19+/m0/s1				lincs	LSM-14368;	;formula	C20H28N2O4
chebi:101549				3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R,3S)-3-methoxy-2-methyl-4-[methyl(4-oxanylmethyl)amino]butyl]urea		InChI=1S/C23H38FN3O4/c1-17(22(30-4)15-26(3)14-19-9-11-31-12-10-19)13-27(18(2)16-28)23(29)25-21-7-5-20(24)6-8-21/h5-8,17-19,22,28H,9-16H2,1-4H3,(H,25,29)/t17-,18-,22-/m1/s1	C23H38FN3O4	IUSZJOKEOVUDOA-JBYIUTFZSA-N	C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)CC2CCOCC2)OC	439.565				lincs	LSM-12912;	;formula	C23H38FN3O4
chebi:119767				2-(5,8-dimethyl-2,4-dioxo-3-phenyl-1-pyrimido[5,4-b]indolyl)-N-(2-oxolanylmethyl)acetamide		CC1=CC2=C(C=C1)N(C3=C2N(C(=O)N(C3=O)C4=CC=CC=C4)CC(=O)NCC5CCCO5)C	FGROBDPEVPAEOQ-UHFFFAOYSA-N	InChI=1S/C25H26N4O4/c1-16-10-11-20-19(13-16)22-23(27(20)2)24(31)29(17-7-4-3-5-8-17)25(32)28(22)15-21(30)26-14-18-9-6-12-33-18/h3-5,7-8,10-11,13,18H,6,9,12,14-15H2,1-2H3,(H,26,30)	C25H26N4O4	446.499				lincs	LSM-31211;	;formula	C25H26N4O4
chebi:120162				3-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxanyl]benzamide		CC1=CC=C(C=C1)S(=O)(=O)NCC[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	NLJLXKOEVYKMMF-GIVPXCGWSA-N	450.526	InChI=1S/C22H27FN2O5S/c1-15-5-8-19(9-6-15)31(28,29)24-12-11-18-7-10-20(21(14-26)30-18)25-22(27)16-3-2-4-17(23)13-16/h2-6,8-9,13,18,20-21,24,26H,7,10-12,14H2,1H3,(H,25,27)/t18-,20+,21+/m1/s1	C22H27FN2O5S				lincs	LSM-31605;	;formula	C22H27FN2O5S
chebi:106314				(2S,3R)-8-(3-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C27H36FN3O4/c1-18-14-31(19(2)17-32)27(33)24-12-22(21-5-4-6-23(28)11-21)13-29-26(24)35-25(18)16-30(3)15-20-7-9-34-10-8-20/h4-6,11-13,18-20,25,32H,7-10,14-17H2,1-3H3/t18-,19+,25-/m1/s1	IPGCYDACBMVSLM-HHJKRLRDSA-N	C27H36FN3O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	485.592				lincs	LSM-17674;	;formula	C27H36FN3O4
chebi:27593		chebi:20284	chebi:1762		4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid		C10H9NO5	InChI=1S/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)	YCJNYHCCOXVYAF-UHFFFAOYSA-N	223.183	4-(2-amino-3-hydroxyphenyl)-2,4-dioxobutanoate	Nc1c(O)cccc1C(=O)CC(=O)C(O)=O	4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate		chebi:35951		kegg	C05645;	;formula	C10H9NO5
chebi:98687				N-[(2R,4aR,12aS)-5-methyl-2-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		InChI=1S/C27H38N4O6/c1-29-9-11-31(12-10-29)25(32)16-20-4-5-22-24(37-20)17-36-23-6-3-19(15-21(23)27(34)30(22)2)28-26(33)18-7-13-35-14-8-18/h3,6,15,18,20,22,24H,4-5,7-14,16-17H2,1-2H3,(H,28,33)/t20-,22-,24-/m1/s1	514.615	HKYXYLDUIXPRSO-KIFXHHALSA-N	C27H38N4O6	CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5CCOCC5)C(=O)N3C				lincs	LSM-10066;	;formula	C27H38N4O6
chebi:128894				(6R,7R,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C26H25N3O3/c1-17-4-2-3-5-21(17)18-6-8-19(9-7-18)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)20-10-12-27-13-11-20/h2-13,22-23,25,30H,14-16H2,1H3/t22-,23-,25+/m0/s1	C26H25N3O3	LURUAEVVSCDZBN-SONWIMMPSA-N	427.496	CC1=CC=CC=C1C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=NC=C5				lincs	LSM-40446;	;formula	C26H25N3O3
chebi:101442				2-[(3S,6aR,8R,10aR)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide		LTCDBOWOUBSGLM-ZSXPUABSSA-N	406.492	C1CC(C1)NC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3CC4=CC=CC=C4F)O	C22H31FN2O4	InChI=1S/C22H31FN2O4/c23-19-7-2-1-4-15(19)11-25-12-17(26)13-28-14-21-20(25)9-8-18(29-21)10-22(27)24-16-5-3-6-16/h1-2,4,7,16-18,20-21,26H,3,5-6,8-14H2,(H,24,27)/t17-,18+,20+,21-/m0/s1				lincs	LSM-12805;	;formula	C22H31FN2O4
chebi:3387		chebi:115086		carbamazepine		5H-Dibenz(b,f)azepine-5-carboxamide	carbamazepina	5-Carbamoyl-5H-dibenzo(b,f)azepine	InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)	C15H12N2O	NC(=O)N1c2ccccc2C=Cc2ccccc12	5-carbamoyl-5H-dibenz[b,f]azepine	5-Carbamoyl-5H-dibenz(b,f)azepine	carbamazepinum	5H-dibenzo[b,f]azepine-5-carboxamide	5-Carbamyl-5H-dibenzo(b,f)azepine	Carbamazepen	236.26860	carbamazepine	FFGPTBGBLSHEPO-UHFFFAOYSA-N				wikipedia	Carbamazepine;	;cas	298-46-4;	;lincs	LSM-3610;	;kegg	D00252	C06868;	;hmdb	HMDB14704;	;formula	236.26860	C15H12N2O;	;drugbank	DB00564;	;beilstein	1246090;	;patent	US2007167446	US2004220187	US2011245283	US2948718	US2011177136;	;pmid	16437428	19473818	17949959	12749779	11475584	11071486	12073283	15739418	16616830	14581052	16394456	18652684	7602118	14713026	16380297	16245817	19741433	15850602	12228880	16990009	15820347	11888243	16562645	18415623	16150575	12799799	17028629	18969759	18656520	15683742	16538175	18163657	15165631	22322005	15665743	17027750	10411478	11595204	12957643	17582711	19921623	17207414	15557493	12475188	11240598	14160216	19135617	11891095	18637155	14723323	14572037	11129121	16033627	17873967;	;reaxys	1246090
chebi:113239				2-(3-hydroxyphenyl)-6-(1-piperidinyl)benzo[de]isoquinoline-1,3-dione		InChI=1S/C23H20N2O3/c26-16-7-4-6-15(14-16)25-22(27)18-9-5-8-17-20(24-12-2-1-3-13-24)11-10-19(21(17)18)23(25)28/h4-11,14,26H,1-3,12-13H2	C1CCN(CC1)C2=C3C=CC=C4C3=C(C=C2)C(=O)N(C4=O)C5=CC(=CC=C5)O	C23H20N2O3	UZAAGXXNSDUWGE-UHFFFAOYSA-N	372.417				lincs	LSM-24650;	;formula	C23H20N2O3
chebi:8551				Protein N6,N6,N6-trimethyl-L-lysine		C[N+](C)(C)CCCC[C@H](NC([*])=O)C(=O)N[*]	Protein N6,N6,N6-trimethyl-L-lysine	214.285	C10H20N3O2R2				kegg	C05546;	;formula	C10H20N3O2R2
chebi:66644				maackiaflavanone B		(2S)-5,7-dihydroxy-2',2'-dimethyl-8,8'-bis(3-methylbut-2-en-1-yl)-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one	CC(C)=CCc1cc(cc2C=CC(C)(C)Oc12)[C@@H]1CC(=O)c2c(O)cc(O)c(CC=C(C)C)c2O1	WWMWKWWJSMMNPL-SANMLTNESA-N	InChI=1S/C30H34O5/c1-17(2)7-9-19-13-21(14-20-11-12-30(5,6)35-28(19)20)26-16-25(33)27-24(32)15-23(31)22(29(27)34-26)10-8-18(3)4/h7-8,11-15,26,31-32H,9-10,16H2,1-6H3/t26-/m0/s1	474.58800	(2S)-5,7-dihydroxy-3',8-di(3-methylbut-2-enyl)-2'',2''-dimethylpyrano[5'',6'':5',4']flavanone	C30H34O5		chebi:38749		patent	CN101434592;	;reaxys	19598949;	;formula	C30H34O5;	;pmid	19252325
chebi:84284				tetradecan-2-ol		214.38740	InChI=1S/C14H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h14-15H,3-13H2,1-2H3	C14H30O	BRGJIIMZXMWMCC-UHFFFAOYSA-N	tetradecan-2-ol	CCCCCCCCCCCCC(C)O		chebi:24026	chebi:35681		cas	4706-81-4;	;reaxys	1742724;	;formula	C14H30O;	;pmid	5432008	4840837
chebi:93981				5-fluoro-N-[(3R)-1-(1H-indol-5-ylmethyl)-3-pyrrolidinyl]-2-methylbenzenesulfonamide		APIXJNPBVWBSKY-GOSISDBHSA-N	C20H22FN3O2S	387.473	InChI=1S/C20H22FN3O2S/c1-14-2-4-17(21)11-20(14)27(25,26)23-18-7-9-24(13-18)12-15-3-5-19-16(10-15)6-8-22-19/h2-6,8,10-11,18,22-23H,7,9,12-13H2,1H3/t18-/m1/s1	CC1=C(C=C(C=C1)F)S(=O)(=O)N[C@@H]2CCN(C2)CC3=CC4=C(C=C3)NC=C4		chebi:35358		lincs	LSM-4566;	;formula	C20H22FN3O2S
chebi:37257		chebi:26109	chebi:14834		phytanate		RLCKHJSFHOZMDR-UHFFFAOYSA-M	phytanate anion	InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/p-1	3,7,11,15-tetramethylhexadecanoate	3,7,11,15-tetramethylpalmitate	C20H39O2	311.52246	CC(C)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O		chebi:83972	chebi:57560	chebi:58956		beilstein	3669982;	;kegg	C01607;	;pmid	5130448;	;formula	311.52246	C20H39O2;	;reaxys	3669982
chebi:124640				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		560.642	C31H36N4O6	InChI=1S/C31H36N4O6/c1-20-15-35(21(2)18-36)30(37)14-24-13-25(33-31(38)23-8-10-32-11-9-23)5-7-26(24)41-29(20)17-34(3)16-22-4-6-27-28(12-22)40-19-39-27/h4-13,20-21,29,36H,14-19H2,1-3H3,(H,33,38)/t20-,21-,29+/m0/s1	GOLGPKZUGFBYOC-LRZFZUCMSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO				lincs	LSM-36082;	;formula	C31H36N4O6
chebi:95381				(2R,3R,4S)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-yl-1-azetidinecarboxamide		InChI=1S/C23H29N3O2/c1-16(2)25-23(28)26-20(14-24)22(21(26)15-27)19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h10-13,16-17,20-22,27H,3-7,15H2,1-2H3,(H,25,28)/t20-,21+,22+/m0/s1	C23H29N3O2	CC(C)NC(=O)N1[C@@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C#CC3CCCCC3)CO	FHQNTJUBGIRGFL-BHDDXSALSA-N	379.496				lincs	LSM-6760;	;formula	C23H29N3O2
chebi:108672				N-[[(2R,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		InChI=1S/C23H35N5O5S/c1-16-11-28(17(2)14-29)23(30)10-18-9-19(25(3)4)7-8-20(18)33-21(16)12-27(6)34(31,32)22-13-26(5)15-24-22/h7-9,13,15-17,21,29H,10-12,14H2,1-6H3/t16-,17-,21+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO	XKGXVARXDYWWSM-LZJOCLMNSA-N	C23H35N5O5S	493.621		chebi:23665		lincs	LSM-20071;	;formula	C23H35N5O5S
chebi:99833				2-[(3S,6aR,8S,10aR)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide		473.005	InChI=1S/C26H33ClN2O4/c27-21-8-6-20(7-9-21)15-29-16-22(30)17-32-18-25-24(29)11-10-23(33-25)14-26(31)28-13-12-19-4-2-1-3-5-19/h1-9,22-25,30H,10-18H2,(H,28,31)/t22-,23-,24+,25-/m0/s1	C26H33ClN2O4	C1C[C@@H]2[C@H](COC[C@H](CN2CC3=CC=C(C=C3)Cl)O)O[C@@H]1CC(=O)NCCC4=CC=CC=C4	CXJRMLHIKXWLHJ-JBXUNAHCSA-N				lincs	LSM-11212;	;formula	C26H33ClN2O4
chebi:88904				PC(20:4(5Z,8Z,11Z,14Z)/22:0)		1-Arachidonoyl-2-behenoyl-sn-glycero-3-phosphocholine	PC(20:4w6/22:0)	Phosphatidylcholine(20:4/22:0)	(2-{[(2R)-2-(docosanoyloxy)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(20:4n6/22:0)	Lecithin	GPCho(20:4/22:0)	GPCho(20:4w6/22:0)	866.243	Phosphatidylcholine(42:4)	GPCho(42:4)	C50H92NO8P	PC aa C42:4	Phosphatidylcholine(20:4w6/22:0)	PC(20:4n6/22:0)	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,28,30,34,36,48H,6-14,16,18-20,22,24-27,29,31-33,35,37-47H2,1-5H3/b17-15-,23-21-,30-28-,36-34-/t48-/m1/s1	GPCho(20:4n6/22:0)	CVECNRQDBOYLEX-YUDFJFIPSA-N	PC(42:4)	PC(20:4/22:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08446;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H92NO8P;	;pmid	24023812
chebi:116423				2-[[2-(1-azepanyl)-2-oxoethyl]thio]-6-methoxy-3-quinolinecarbonitrile		SJLNQKBEESYCMI-UHFFFAOYSA-N	C19H21N3O2S	InChI=1S/C19H21N3O2S/c1-24-16-6-7-17-14(11-16)10-15(12-20)19(21-17)25-13-18(23)22-8-4-2-3-5-9-22/h6-7,10-11H,2-5,8-9,13H2,1H3	355.456	COC1=CC2=C(C=C1)N=C(C(=C2)C#N)SCC(=O)N3CCCCCC3				lincs	LSM-27877;	;formula	C19H21N3O2S
chebi:67017				N-(hexadecanoyl)eicosasphinganine		Cer(d20:0/16:0)	N-[(2S,3R)-1,3-dihydroxyeicosan-2-yl]hexadecanamide	567.96970	CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC	C36H73NO3	InChI=1S/C36H73NO3/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-35(39)34(33-38)37-36(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1	N-(palmitoyl)eicosasphinganine	N-palmitoyl-C20-sphinganine	DHC-A 20:0/16:0	RFPFMLYRFUPWOS-OIDHKYIRSA-N	N-(hexadecanoyl)icosasphinganine	N-hexadecanoyl-C20-sphinganine	N-(palmitoyl)icosasphinganine	N-[(2S,3R)-1,3-dihydroxyicosan-2-yl]hexadecanamide		chebi:71984		formula	C36H73NO3;	;lipid_maps_instance	LMSP02020023
chebi:35348		chebi:1725	chebi:20248		3beta-sterol		3beta-hydroxysteroids	3beta-sterols	3beta-Hydroxysteroid		chebi:36836		kegg	C02945;	;formula	
chebi:95734				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		AIDUMHXRFRBIIP-MSYCTHLASA-N	459.583	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3OC)N=N2)[C@@H](C)CO	C24H37N5O4	InChI=1S/C24H37N5O4/c1-18-12-29(19(2)16-30)24(31)10-7-11-28-14-21(25-26-28)17-33-23(18)15-27(3)13-20-8-5-6-9-22(20)32-4/h5-6,8-9,14,18-19,23,30H,7,10-13,15-17H2,1-4H3/t18-,19+,23+/m1/s1		chebi:24995		lincs	LSM-7113;	;formula	C24H37N5O4
chebi:118415				N-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-2-pyridin-4-ylacetamide		293.362	GLKCOTROISWSTI-MJBXVCDLSA-N	C15H23N3O3	InChI=1S/C15H23N3O3/c16-6-3-12-1-2-13(14(10-19)21-12)18-15(20)9-11-4-7-17-8-5-11/h4-5,7-8,12-14,19H,1-3,6,9-10,16H2,(H,18,20)/t12-,13+,14-/m0/s1	C1C[C@H]([C@@H](O[C@@H]1CCN)CO)NC(=O)CC2=CC=NC=C2				lincs	LSM-29864;	;formula	C15H23N3O3
chebi:130605				2-cyclopropyl-1-[(2S,3S)-2-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		377.480	InChI=1S/C23H27N3O2/c27-14-20-22(18-6-2-1-3-7-18)23(26(20)13-19-8-4-5-11-24-19)15-25(16-23)21(28)12-17-9-10-17/h1-8,11,17,20,22,27H,9-10,12-16H2/t20-,22+/m1/s1	WUXVANVITFJQQY-IRLDBZIGSA-N	C1CC1CC(=O)N2CC3(C2)[C@H]([C@H](N3CC4=CC=CC=N4)CO)C5=CC=CC=C5	C23H27N3O2				lincs	LSM-42154;	;formula	C23H27N3O2
chebi:63770				necrosulfonamide		COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)\\C=C\\c2ccc(s2)[N+]([O-])=O)cc1	FNPPHVLYVGMZMZ-XBXARRHUSA-N	461.47200	InChI=1S/C18H15N5O6S2/c1-29-18-17(19-10-11-20-18)22-31(27,28)14-6-2-12(3-7-14)21-15(24)8-4-13-5-9-16(30-13)23(25)26/h2-11H,1H3,(H,19,22)(H,21,24)/b8-4+	(E)-N-(4-(N-(3-methoxypyrazin-2-yl)sulfamoyl)phenyl)-3-(5-nitrothiophene-2-yl)acrylamide	(2E)-N-{4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl}-3-(5-nitrothiophen-2-yl)prop-2-enamide	C18H15N5O6S2		chebi:35358		pmid	22265413;	;formula	C18H15N5O6S2
chebi:49263				(S)-beta-bisabolene		(S)-(-)-6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-1,5-heptadiene	(S)-beta-bisabolene	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m1/s1	XZRVRYFILCSYSP-OAHLLOKOSA-N	[H][C@@]1(CCC(C)=CC1)C(=C)CCC=C(C)C	(-)-beta-bisabolene	l-beta-bisabolene	(S)-1-methyl-4-(5-methyl-1-methylene-4-hexenyl)cyclohexene	(4S)-1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene	(1S)-bisabola-4,7(11),10(15)-triene	beta-bisabolene	C15H24	204.35106		chebi:49249		beilstein	2044625;	;kegg	C16775;	;formula	C15H24;	;cas	495-61-4;	;pmid	18524777;	;knapsack	C00007242;	;reaxys	2044625
chebi:86076				O-propenoyl-D-carnitine		InChI=1S/C10H17NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h5,8H,1,6-7H2,2-4H3/t8-/m0/s1	215.24630	(3S)-3-(acryloyloxy)-4-(trimethylazaniumyl)butanoate	(3S)-3-(prop-2-enoyloxy)-4-(trimethylazaniumyl)butanoate	YUCNWOKTRWJLGY-QMMMGPOBSA-N	C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)C=C	C10H17NO4		chebi:75659	chebi:86073		hmdb	HMDB13124;	;formula	C10H17NO4
chebi:118959				4-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide		RXWWLGBTGKBRLQ-ACIOBRDBSA-N	C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@@H]3C=C[C@@H]([C@H](O3)CO)NS(=O)(=O)C4=CC=C(C=C4)F	489.562	InChI=1S/C24H28FN3O5S/c25-18-6-9-21(10-7-18)34(31,32)26-22-11-8-20(33-23(22)17-29)16-24(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-11,20,22-23,26,29H,12-17H2/t20-,22-,23+/m0/s1	C24H28FN3O5S				lincs	LSM-30408;	;formula	C24H28FN3O5S
chebi:51673				8-benzyloxy-5,7-diphenylquinoline		GBFCRECCLKGFGJ-UHFFFAOYSA-N	InChI=1S/C28H21NO/c1-4-11-21(12-5-1)20-30-28-26(23-15-8-3-9-16-23)19-25(22-13-6-2-7-14-22)24-17-10-18-29-27(24)28/h1-19H,20H2	8-(benzyloxy)-5,7-diphenylquinoline	C28H21NO	C(Oc1c(cc(-c2ccccc2)c2cccnc12)-c1ccccc1)c1ccccc1	387.47248				beilstein	11044610;	;formula	C28H21NO
chebi:80548				Docosenoyl-CoA		1088.08700	C43H76N7O17P3S	OWGHRDKRIGXBJM-LTBWFSTHSA-N	CCCCCCCC\\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(13Z)-Docosenoyl-CoA	InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b12-11-/t32-,36-,37-,38?,42-/m1/s1				kegg	C16531;	;formula	C43H76N7O17P3S
chebi:28074		chebi:1329	chebi:19831		3',5'-cyclic dAMP		2'-deoxyadenosine cyclic 3',5'-(hydrogen phosphate)	3',5'-Cyclic dAMP	3',5'-cyclic-2'-dAMP	C10H12N5O5P	MKMZAENVDZADSW-RRKCRQDMSA-N	3',5'-cyclic deoxyadenylic acid	2'-deoxy cyclic AMP	2'-deoxyadenosine 3',5'-(hydrogen phosphate)	Nc1ncnc2n(cnc12)[C@H]1C[C@@H]2OP(O)(=O)OC[C@H]2O1	313.20674	InChI=1S/C10H12N5O5P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5-6(19-7)2-18-21(16,17)20-5/h3-7H,1-2H2,(H,16,17)(H2,11,12,13)/t5-,6+,7+/m0/s1		chebi:19834		beilstein	627988;	;cas	1157-33-1;	;kegg	C00968;	;formula	C10H12N5O5P
chebi:79383				2-hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoic acid		C10H12O6	(2Z)-2-hydroxy-3-[(1Z)-4-methyl-3-oxopent-1-en-1-yl]but-2-enedioic acid	228.19870	QIADQBIXDULDTJ-XYMCEGRYSA-N	CC(C)C(=O)\\C=C/C(/C(O)=O)=C(/O)C(O)=O	InChI=1S/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,12H,1-2H3,(H,13,14)(H,15,16)/b4-3-,8-6-		chebi:36145	chebi:52618		kegg	C06581;	;metacyc	CPD-1007;	;formula	C10H12O6
chebi:48340				glycidyl 2,2-dinitropropyl formal		glycidyldinitropropylformal	2-{[(2,2-dinitropropoxy)methoxy]methyl}oxirane	236.17940	C7H12N2O7	InChI=1S/C7H12N2O7/c1-7(8(10)11,9(12)13)4-15-5-14-2-6-3-16-6/h6H,2-5H2,1H3	PHJWYDVYYCEXDY-UHFFFAOYSA-N	CC(COCOCC1CO1)([N+]([O-])=O)[N+]([O-])=O		chebi:32955		patent	US2007056663;	;formula	C7H12N2O7
chebi:51113				covellite		covelline	CuS	Covellit	Covellin		chebi:51110		cas	19138-68-2;	;gmelin	147884;	;formula	CuS
chebi:117243				4-[[[3-(2-fluorophenyl)-1-methyl-5-thieno[2,3-c]pyrazolyl]-oxomethyl]amino]-1-piperidinecarboxylic acid ethyl ester		430.498	InChI=1S/C21H23FN4O3S/c1-3-29-21(28)26-10-8-13(9-11-26)23-19(27)17-12-15-18(24-25(2)20(15)30-17)14-6-4-5-7-16(14)22/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,27)	CCOC(=O)N1CCC(CC1)NC(=O)C2=CC3=C(S2)N(N=C3C4=CC=CC=C4F)C	C21H23FN4O3S	DENJRKKPNKSZDF-UHFFFAOYSA-N				lincs	LSM-28692;	;formula	C21H23FN4O3S
chebi:59171				biperiden hydrochloride		1-[3-(bicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxy-3-phenylpropyl]piperidinium chloride	InChI=1S/C21H29NO.ClH/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17;/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2;1H	1-[3-(bicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxy-3-phenylpropyl]piperidine hydrochloride	1-(bicyclo[2.2.1]hept-5-en-2-yl)-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochloride	RDNLAULGBSQZMP-UHFFFAOYSA-N	[Cl-].OC(CC[NH+]1CCCCC1)(C1CC2CC1C=C2)c1ccccc1	347.92200	C21H30ClNO	1-bicycloheptenyl-1-phenyl-3-piperidinopropanol-1 hydrochloride	biperiden HCl		chebi:26878		beilstein	8366991;	;cas	1235-82-1;	;formula	C21H30ClNO;	;drugbank	DB00810
chebi:65729				decatromicin B		855.84000	InChI=1S/C45H56Cl2N2O10/c1-7-25-20-45-39(52)34(42(56)59-45)38(51)44(8-2)26(12-10-9-11-22(3)19-43(45,6)21-28(25)41(54)55)14-15-27-29(44)16-13-23(4)37(27)58-33-18-31(50)35(24(5)57-33)49-40(53)36-30(46)17-32(47)48-36/h9-10,14-15,17,19,21,23-27,29,31,33,35,37,48,50,52H,7-8,11-13,16,18,20H2,1-6H3,(H,49,53)(H,54,55)/b10-9+,22-19+/t23-,24+,25-,26+,27-,29+,31-,33-,35+,37-,43-,44+,45+/m0/s1	OKYWSSBYCHUWKT-ZJOLZETKSA-N	C45H56Cl2N2O10	(3S,4S,4aS,6aR,8E,11E,12aS,15S,16aS,20aR,20bR)-15,20a-diethyl-21-hydroxy-3,11,12a-trimethyl-18,20-dioxo-4-[(2,4,6-trideoxy-4-{[(3,5-dichloro-1H-pyrrol-2-yl)carbonyl]amino}-beta-D-ribo-hexopyranosyl)oxy]-1,2,3,4,4a,6a,7,10,12a,15,16,20,20a,20b-tetradecahydro-16a,19-(metheno)benzo[b]naphtho[2,1-j]oxacyclotetradecine-14(18H)-carboxylic acid	[H][C@]12C\\C=C\\C\\C(C)=C\\[C@@]3(C)C=C([C@@H](CC)C[C@]33OC(=O)C(C(=O)[C@@]1(CC)[C@]1([H])CC[C@H](C)[C@]([H])(O[C@H]4C[C@H](O)[C@H](NC(=O)c5[nH]c(Cl)cc5Cl)[C@@H](C)O4)[C@@]1([H])C=C2)=C3O)C(O)=O		chebi:37581	chebi:33823	chebi:25384		pmid	10726925;	;formula	C45H56Cl2N2O10
chebi:35784				aristolane		206.36694	MKGHZTWCWRGKCY-NTASLKFISA-N	[H][C@]12CCC[C@@H](C)[C@]1(C)[C@H]1[C@@H](CC2)C1(C)C	InChI=1S/C15H26/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h10-13H,5-9H2,1-4H3/t10-,11-,12-,13+,15+/m1/s1	C15H26	aristolane				formula	C15H26
chebi:99673				(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		552.609	XOJAHRJNCMVABE-RZQQEMMASA-N	InChI=1S/C23H35F3N4O6S/c1-14(2)27-22(32)30-10-15(3)20(35-6)11-29(5)21(31)18-9-17(7-8-19(18)36-12-16(30)4)28-37(33,34)13-23(24,25)26/h7-9,14-16,20,28H,10-13H2,1-6H3,(H,27,32)/t15-,16+,20+/m0/s1	C23H35F3N4O6S	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C		chebi:24995		lincs	LSM-11052;	;formula	C23H35F3N4O6S
chebi:112062				2-methoxy-N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C21H33N3O5/c1-14-10-23(3)15(2)12-29-18-8-7-16(22-20(25)13-27-5)9-17(18)21(26)24(4)11-19(14)28-6/h7-9,14-15,19H,10-13H2,1-6H3,(H,22,25)/t14-,15-,19-/m1/s1	C21H33N3O5	GMHRVVGQOPSCBZ-SPYBWZPUSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C	407.505		chebi:24995		lincs	LSM-23475;	;formula	C21H33N3O5
chebi:16639		chebi:12019	chebi:20437		4-methoxybenzoate		InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1	151.13938	C8H7O3	p-methoxybenzoate	4-methoxybenzoate	ZEYHEAKUIGZSGI-UHFFFAOYSA-M	COc1ccc(cc1)C([O-])=O		chebi:25236		um-bbd_compid	c0370;	;kegg	C02519;	;formula	C8H7O3;	;gmelin	327894;	;beilstein	3905126;	;reaxys	3905126
chebi:128570				3-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(3-pyridinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)CC5=CN=CC=C5	484.634	InChI=1S/C30H36N4O2/c1-32(2)30(36)26-9-5-8-25(17-26)23-10-12-24(13-11-23)29-27-20-33(19-22-7-6-14-31-18-22)15-3-4-16-34(27)28(29)21-35/h5-14,17-18,27-29,35H,3-4,15-16,19-21H2,1-2H3/t27-,28+,29-/m0/s1	KXRXTXUVUAPZFH-NHKHRBQYSA-N	C30H36N4O2				lincs	LSM-40124;	;formula	C30H36N4O2
chebi:81101				Paeonilactone B		GFSTVWDPRTWASK-XSSZXYGBSA-N	196.19990	InChI=1S/C10H12O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h6-7,13H,1,3-4H2,2H3/t6-,7-,10+/m1/s1	C[C@]1(O)C[C@H]2OC(=O)C(=C)[C@H]2CC1=O	C10H12O4				kegg	C17455;	;formula	C10H12O4
chebi:86318				copper(II) chloride dihydrate		InChI=1S/2ClH.Cu.2H2O/h2*1H;;2*1H2/q;;+2;;/p-2	copper(II) chloride--water (1/2)	O.O.Cl[Cu]Cl	Cl2CuH4O2	copper(2+) dichloride --water (1/2)	copper dichloride--water (1/2)	CuCl2.2H2O	cupric chloride dihydrate	MPTQRFCYZCXJFQ-UHFFFAOYSA-L	copper(II) chloride.2H2O	cupric chloride.2H2O	Coppertrace	170.48300	eriochalcite				cas	10125-13-0;	;pmid	9730919	20079553;	;formula	Cl2CuH4O2;	;reaxys	11322055
chebi:126197				(6S,7R,8R)-4-(benzenesulfonyl)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4	C24H26N2O4S	VZUXFTGZMHEPAS-AOHZBQACSA-N	InChI=1S/C24H26N2O4S/c1-17(2)8-9-18-10-12-19(13-11-18)24-21-14-25(15-23(28)26(21)22(24)16-27)31(29,30)20-6-4-3-5-7-20/h3-7,10-13,17,21-22,24,27H,14-16H2,1-2H3/t21-,22+,24-/m1/s1	438.541				lincs	LSM-37764;	;formula	C24H26N2O4S
chebi:114109				N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide		LQAOJDLPUWWIJF-ZYLNGJIFSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@@H](C)CO	C27H32N4O5S	524.634	InChI=1S/C27H32N4O5S/c1-19-15-31(20(2)17-32)37(34,35)26-10-9-22(23-13-28-18-29-14-23)12-24(26)36-25(19)16-30(3)27(33)11-21-7-5-4-6-8-21/h4-10,12-14,18-20,25,32H,11,15-17H2,1-3H3/t19-,20-,25+/m0/s1				lincs	LSM-25541;	;formula	C27H32N4O5S
chebi:74794				sulfolane		cyclotetramethylene sulfone	tetramethylene sulfone	2,3,4,5-tetrahydrothiophene-1,1-dioxide	thiolane-1,1-dioxide	(CH2)4SO2	dioxothiolan	tetrahydrothiophene 1,1-dioxide	120.17000	HXJUTPCZVOIRIF-UHFFFAOYSA-N	thiacyclopentane dioxide	InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2	O=S1(=O)CCCC1	thiophan sulfone	sulfolan	1,1-dioxidetetrahydrothiofuran	tetrahydrothiophene 1-dioxide	cyclic tetramethylene sulfone	1,1-dioxothiolan	C4H8O2S	1,1-dioxidetetrahydrothiophene	thiophane dioxide				wikipedia	Sulfolane;	;formula	C4H8O2S;	;cas	126-33-0;	;patent	US2360859;	;pmid	22219044	22918536	4071560	3709502	11878596	22936336;	;metacyc	CPD-3747;	;reaxys	107765
chebi:87782				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc		2370.142	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosamine	C90H148N6O66	InChI=1S/C90H148N6O66/c1-21-47(116)59(128)62(131)81(142-21)140-20-40-69(55(124)43(77(135)143-40)93-24(4)108)152-78-44(94-25(5)109)56(125)66(36(16-103)148-78)153-82-63(132)72(156-86-76(61(130)51(120)33(13-100)147-86)158-80-46(96-27(7)111)58(127)68(38(18-105)150-80)155-84-65(134)74(53(122)35(15-102)145-84)162-90(88(138)139)9-29(113)42(92-23(3)107)71(160-90)49(118)31(115)11-98)54(123)39(151-82)19-141-85-75(60(129)50(119)32(12-99)146-85)157-79-45(95-26(6)110)57(126)67(37(17-104)149-79)154-83-64(133)73(52(121)34(14-101)144-83)161-89(87(136)137)8-28(112)41(91-22(2)106)70(159-89)48(117)30(114)10-97/h21,28-86,97-105,112-135H,8-20H2,1-7H3,(H,91,106)(H,92,107)(H,93,108)(H,94,109)(H,95,110)(H,96,111)(H,136,137)(H,138,139)/t21-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,59+,60-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72-,73-,74-,75-,76-,77+,78-,79-,80-,81+,82-,83-,84-,85-,86+,89-,90-/m0/s1	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc	O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@](O4)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)NC(C)=O)C[C@H]5O[C@H]([C@H]([C@H]([C@@H]5O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@@]9(C[C@@H]([C@H]([C@@](O9)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(O)=O)O)O)NC(C)=O)O)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@@H]%11CO[C@H]%12[C@H]([C@@H]([C@@H]([C@@H](O%12)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose	YWJPMIROECFZJW-YBQNOACISA-N	Neu5Aca2-3Galb1-4GlcNAcb1-2Mana1-6(Neu5Aca2-3Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4(Fuca1-6)GlcNAcb	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosamine	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc				pmid	25568069;	;formula	C90H148N6O66
chebi:59223				ceruletide diethylamine		C62H84N14O21S2	caerulein diethylamine	FHDKSYKZXIFRKJ-CBCFNHQSSA-N	5-oxo-L-prolyl-L-glutaminyl-L-alpha-aspartyl-O-sulfo-L-tyrosyl-L-threonylglycyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalaninamide--N-ethylethanamine (1/1)	InChI=1S/C58H73N13O21S2.C4H11N/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30;1-3-5-4-2/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91);5H,3-4H2,1-2H3/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+;/m1./s1	CCNCC.[H][C@](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	1425.54200				cas	71247-25-1;	;kegg	D03443;	;formula	C62H84N14O21S2
chebi:57431				N-(ammoniomethyl)urea		90.10440	NC(=O)NC[NH3+]	N-(aminomethyl)urea	InChI=1S/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)/p+1	(carbamoylamino)methanaminium	N-(azaniumylmethyl)urea	CKLDBLDTILPFHV-UHFFFAOYSA-O	C2H8N3O	(azaniumylmethyl)urea				formula	C2H8N3O
chebi:98041				(2S,3S,4R)-2-cyano-N-cyclohexyl-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]azetidine-1-carboxamide		C25H29N3O3	419.517	InChI=1S/C25H29N3O3/c1-31-21-13-11-18(12-14-21)17-7-9-19(10-8-17)24-22(15-26)28(23(24)16-29)25(30)27-20-5-3-2-4-6-20/h7-14,20,22-24,29H,2-6,16H2,1H3,(H,27,30)/t22-,23+,24+/m1/s1	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@@H]3C#N)C(=O)NC4CCCCC4)CO	UEJLJRRJJUOYFY-SGNDLWITSA-N				lincs	LSM-9420;	;formula	C25H29N3O3
chebi:89595				PC(18:1(9Z)/P-18:1(11Z))		PC(18:1n9/18:1n7)	PC aa C36:2	GPCho(18:1n9/18:1n7)	Phosphatidylcholine(18:1/18:1)	GPCho(18:1/18:1)	C44H84NO7P	C(C(COC(CCCCCCC/C=C\\CCCCCCCC)=O)O/C=C\\CCCCCCCC/C=C\\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	AXIKTMZHHMNCSC-XDEIMXHKSA-N	InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,21,23,36,39,43H,6-15,17,19-20,22,24-35,37-38,40-42H2,1-5H3/b18-16-,23-21-,39-36-	Phosphatidylcholine(18:1n9/18:1n7)	Lecithin	PC(36:2)	1-Oleoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphocholine	trimethyl[2-({3-[(9Z)-octadec-9-enoyloxy]-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]azanium	PC(18:1/18:1)	Phosphatidylcholine(36:2)	770.116	GPCho(36:2)	GPCho(18:1w9/18:1w7)	Phosphatidylcholine(18:1w9/18:1w7)	PC(18:1w9/18:1w7)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08128;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H84NO7P;	;pmid	24023812
chebi:100844				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]cyclopropanecarboxamide		C17H28N4O3	TWVDNKQJDYICCW-IIAWOOMASA-N	336.430	InChI=1S/C17H28N4O3/c1-11(2)15-9-21(20-19-15)8-7-13-5-6-14(16(10-22)24-13)18-17(23)12-3-4-12/h9,11-14,16,22H,3-8,10H2,1-2H3,(H,18,23)/t13-,14-,16-/m1/s1	CC(C)C1=CN(N=N1)CC[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3CC3				lincs	LSM-12218;	;formula	C17H28N4O3
chebi:66457				scytalidamide B		(3S,9S,12S,15S,18S,23S,23aS)-9,12,15-tribenzyl-2,6,6,11,23-pentamethyl-3,18-bis(2-methylpropyl)hexadecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosine-1,4,7,10,13,16,19-heptone	cyclo[2-methyl-D-alanyl-L-phenylalanyl-N-methyl-L-phenylalanyl-L-phenylalanyl-L-leucyl-(3S)-3-methyl-L-prolyl-N-methyl-L-leucyl]	C51H69N7O7	InChI=1S/C51H69N7O7/c1-32(2)27-39-48(63)58-26-25-34(5)43(58)49(64)57(9)41(28-33(3)4)46(61)55-51(6,7)50(65)54-40(30-36-21-15-11-16-22-36)47(62)56(8)42(31-37-23-17-12-18-24-37)45(60)52-38(44(59)53-39)29-35-19-13-10-14-20-35/h10-24,32-34,38-43H,25-31H2,1-9H3,(H,52,60)(H,53,59)(H,54,65)(H,55,61)/t34-,38-,39-,40-,41-,42-,43-/m0/s1	[H][C@@]12[C@@H](C)CCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)N(C)C2=O	BZXAVUYDKXXNPV-DKTNFYNISA-N	892.13630		chebi:24613		pmid	14604342;	;formula	C51H69N7O7;	;reaxys	9686009
chebi:72416				lysophosphatidylserine 22:2(1-)		lysophosphatidylserine(22:2)	LPS(22:2)	Lyso-PS(22:2)	LPS 22:2	576.6825	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	C28H51NO9P		chebi:68497		formula	C28H51NO9P
chebi:52283				1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside		C12H23NO10	1-O-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol	341.31170	InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8+,9-,10-,11-,12-/m1/s1	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	HEPUIGACZYVUCD-LFIKJOHQSA-N		chebi:37449		formula	C12H23NO10
chebi:48704				(+)-tashiromine		C9H17NO	[H][C@]12CCCN1CCC[C@@H]2CO	155.23742	InChI=1S/C9H17NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h8-9,11H,1-7H2/t8-,9-/m1/s1	(8S,8aR)-octahydroindolizin-8-ylmethanol	DATGBSBEMJWBMW-RKDXNWHRSA-N		chebi:48703		beilstein	3587703;	;formula	C9H17NO
chebi:94592				1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline		CCOC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OCC)OCC)OCC	InChI=1S/C24H29NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-12,14-16H,5-8,13H2,1-4H3	C24H29NO4	395.492	ZOWYFYXTIWQBEP-UHFFFAOYSA-N				lincs	LSM-5495;	;formula	C24H29NO4
chebi:97443				(2R,3R,4S)-2-cyano-4-(hydroxymethyl)-N-(2-methoxyphenyl)-3-phenylazetidine-1-carboxamide		337.373	InChI=1S/C19H19N3O3/c1-25-17-10-6-5-9-14(17)21-19(24)22-15(11-20)18(16(22)12-23)13-7-3-2-4-8-13/h2-10,15-16,18,23H,12H2,1H3,(H,21,24)/t15-,16+,18+/m0/s1	MOIIHOSYSQGYMW-LZLYRXPVSA-N	COC1=CC=CC=C1NC(=O)N2[C@@H]([C@@H]([C@@H]2C#N)C3=CC=CC=C3)CO	C19H19N3O3				lincs	LSM-8822;	;formula	C19H19N3O3
chebi:119509				2-fluoro-N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		WLIQRYRMKDXINK-DYLHXGEVSA-N	InChI=1S/C29H29FN4O4/c1-19-16-34(20(2)18-35)29(37)24-14-22(9-8-21-10-12-31-13-11-21)15-32-27(24)38-26(19)17-33(3)28(36)23-6-4-5-7-25(23)30/h4-7,10-15,19-20,26,35H,16-18H2,1-3H3/t19-,20-,26-/m0/s1	C29H29FN4O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO	516.564				lincs	LSM-30956;	;formula	C29H29FN4O4
chebi:51766				Alexa Fluor 568		Alexa Fluor 568 carboxylic acid, succinimidyl ester	C37H33N3O13S2				formula	C37H33N3O13S2
chebi:102134				N-[2-[(2R,5R,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-(4-morpholinyl)acetamide		InChI=1S/C20H30FN3O6S/c21-15-1-4-17(5-2-15)31(27,28)23-18-6-3-16(30-19(18)14-25)7-8-22-20(26)13-24-9-11-29-12-10-24/h1-2,4-5,16,18-19,23,25H,3,6-14H2,(H,22,26)/t16-,18-,19+/m1/s1	JNXYUDJSGYXBCY-QRQLOZEOSA-N	C20H30FN3O6S	459.534	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)CN2CCOCC2)CO)NS(=O)(=O)C3=CC=C(C=C3)F		chebi:22475		lincs	LSM-13493;	;formula	C20H30FN3O6S
chebi:119906				N-[[5-(4-nitrophenyl)-2-furanyl]methylideneamino]-4,6-bis(1-piperidinyl)-1,3,5-triazin-2-amine		C1CCN(CC1)C2=NC(=NC(=N2)NN=CC3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-])N5CCCCC5	476.532	C24H28N8O3	ITGQRXDFZKKNJK-UHFFFAOYSA-N	InChI=1S/C24H28N8O3/c33-32(34)19-9-7-18(8-10-19)21-12-11-20(35-21)17-25-29-22-26-23(30-13-3-1-4-14-30)28-24(27-22)31-15-5-2-6-16-31/h7-12,17H,1-6,13-16H2,(H,26,27,28,29)				lincs	LSM-31350;	;formula	C24H28N8O3
chebi:41189				butane-1,4-diol		tetramethylene glycol	HOCH2CH2CH2CH2OH	90.12100	OCCCCO	1,4-BUTANEDIOL	1,4-tetramethylene glycol	tetramethylene 1,4-diol	InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2	C4H10O2	1,4-butylene glycol	butane-1,4-diol	WERYXYBDKMZEQL-UHFFFAOYSA-N	1,4-BD	HO(CH2)4OH	1,4-dihydroxybutane				wikipedia	1\,4-Butanediol;	;pdbechem	BU1;	;formula	C4H10O2;	;cas	110-63-4;	;drugbank	DB01955;	;pmid	21548140	17854202	19915428	11803699	18203723	16193534	21602812	20112336	15298490;	;reaxys	1633445
chebi:32573				purpurosamine C		C6H14N2O2	XKZCTFCTOCLUJR-RITPCOANSA-N	2,6-diamino-2,3,4,6-tetradeoxy-D-erythro-hexose	InChI=1S/C6H14N2O2/c7-3-6(10)2-1-5(8)4-9/h4-6,10H,1-3,7-8H2/t5-,6+/m1/s1	[H]C([H])(C([H])([H])[C@]([H])(O)CN)[C@@]([H])(N)C=O	Purpurosamine C	146.18764				pmid	6865896;	;formula	C6H14N2O2
chebi:42768		chebi:42764	chebi:33028		geneticin		G418	C20H40N4O10	496.55256	BRZYSWJRSDMWLG-CAXSIQPQSA-N	G 418	CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](C(C)O)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O	Geneticin	(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2,7-dideoxy-D-glycero-alpha-D-gluco-heptopyranoside	InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6?,7-,8+,9+,10+,11-,12-,13+,14+,15+,16-,17+,18+,19+,20-/m0/s1	GENETICIN	antibiotic G 418				beilstein	1669188;	;pdbechem	GET;	;kegg	C17703;	;formula	C20H40N4O10	496.55256;	;cas	49863-47-0;	;drugbank	DB04263
chebi:73444				Asp-Val-Val-Val		InChI=1S/C19H34N4O7/c1-8(2)13(21-16(26)11(20)7-12(24)25)17(27)22-14(9(3)4)18(28)23-15(10(5)6)19(29)30/h8-11,13-15H,7,20H2,1-6H3,(H,21,26)(H,22,27)(H,23,28)(H,24,25)(H,29,30)/t11-,13-,14-,15-/m0/s1	C19H34N4O7	GZYDPEJSZYZWEF-MXAVVETBSA-N	L-alpha-aspartyl-L-valyl-L-valyl-L-valine	DVVV	430.49590	L-Asp-L-Val-L-Val-L-Val	D-V-V-V	CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)C(O)=O		chebi:48030		formula	C19H34N4O7
chebi:105100				LSM-16463		C1=CC=C(C=C1)N2C3=C(C=N2)C4=NN=CN4C=N3	InChI=1S/C12H8N6/c1-2-4-9(5-3-1)18-11-10(6-15-18)12-16-14-8-17(12)7-13-11/h1-8H	QSFYGYPZUVQYMC-UHFFFAOYSA-N	C12H8N6	236.233				lincs	LSM-16463;	;formula	C12H8N6
chebi:67113				chlorantraniliprole		483.146	3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide	DPX-E2Y45	C=1(N(N=C(C1)Br)C=2C(=CC=CN2)Cl)C(NC=3C(=CC(=CC3C(=O)NC)Cl)C)=O	Rynaxpyr	3-bromo-N-{4-chloro-2-methyl-6-[(methylamino)carbonyl]phenyl}-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxamide	InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28)	PSOVNZZNOMJUBI-UHFFFAOYSA-N	C18H14BrCl2N5O2		chebi:37622		cas	500008-45-7;	;kegg	C18454;	;pmid	22812143	22527463	22076820	22856329;	;formula	C18H14BrCl2N5O2;	;reaxys	11247880
chebi:87554				(S)-fluxametamide		474.26100	4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(methoxyamino)methylidene]-2-methylbenzamide	BPFUIWLQXNPZHI-IBGZPJMESA-N	InChI=1S/C20H16Cl2F3N3O3/c1-11-5-12(3-4-16(11)18(29)26-10-27-30-2)17-9-19(31-28-17,20(23,24)25)13-6-14(21)8-15(22)7-13/h3-8,10H,9H2,1-2H3,(H,26,27,29)/t19-/m0/s1	CON=CNC(=O)c1ccc(cc1C)C1=NO[C@@](C1)(c1cc(Cl)cc(Cl)c1)C(F)(F)F	C20H16Cl2F3N3O3		chebi:87552		formula	C20H16Cl2F3N3O3
chebi:115578				5-[(3-bromophenyl)methylidene]-2-[2-(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanylidene)hydrazinyl]-4-thiazolone		432.379	C20H22BrN3OS	CC1(C2CCC1(C(=NNC3=NC(=O)C(=CC4=CC(=CC=C4)Br)S3)C2)C)C	InChI=1S/C20H22BrN3OS/c1-19(2)13-7-8-20(19,3)16(11-13)23-24-18-22-17(25)15(26-18)10-12-5-4-6-14(21)9-12/h4-6,9-10,13H,7-8,11H2,1-3H3,(H,22,24,25)	XGBYPXJUPDRINW-UHFFFAOYSA-N				lincs	LSM-27035;	;formula	C20H22BrN3OS
chebi:64379				1-acyl-sn-glycero-3-phosphoserine(1-)		1-acyl-sn-glycero-3-phosphoserine anion	a 1-acyl-sn-glycero-3-phospho-L-serine	C7H12NO9PR	[NH3+][C@@H](COP([O-])(=O)OC[C@H](O)COC([*])=O)C([O-])=O		chebi:68497	chebi:78213		formula	C7H12NO9PR
chebi:63714				7-methylguanosine 5'-diphosphate(2-)		7-methyl-5'-O-[(phosphonatooxy)phosphinato]guanosine	SBASPRRECYVBRF-KQYNXXCUSA-L	C11H15N5O11P2	N(7)-methylguanosine 5'-diphosphate	InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p-2/t4-,6-,7-,10-/m1/s1	7-methyl-GDP(2-)	7-methylguanosine 5'-diphosphate dianion	455.21120	C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12				pmid	18441014	12198172;	;formula	C11H15N5O11P2;	;reaxys	9740597
chebi:85366				3-hydroxy-2,4-dioxopentyl phosphate		3-hydroxy-2,4-dioxopentyl dihydrogen phosphate	212.09450	C5H9O7P	CC(=O)C(O)C(=O)COP(O)(O)=O	InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h5,8H,2H2,1H3,(H2,9,10,11)	AKHNGSPNHAFBII-UHFFFAOYSA-N		chebi:51867	chebi:67265	chebi:7794	chebi:35681		metacyc	CPD0-2467;	;reaxys	22344263;	;formula	C5H9O7P;	;pmid	21454635
chebi:101612				N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C19H31N3O5S	413.533	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C	DDFPKKGQTCCPIA-SUNYJGFJSA-N	InChI=1S/C19H31N3O5S/c1-13-10-21(3)14(2)12-27-17-8-7-15(20-28(6,24)25)9-16(17)19(23)22(4)11-18(13)26-5/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14-,18+/m0/s1		chebi:24995		lincs	LSM-12975;	;formula	C19H31N3O5S
chebi:16959		chebi:22287	chebi:2546	chebi:13752		albendazole S-oxide		albendazole S-oxide	Rycobendazole	(+-)-albendazole sulfoxide	VXTGHWHFYNYFFV-UHFFFAOYSA-N	albendazole sulfoxide	C12H15N3O3S	281.33192	methyl [5-(propylsulfinyl)-1H-benzimidazol-2-yl]carbamate	albendazole oxide	Ricobendazole	InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)	CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1	Albendazole S-oxide				beilstein	677664;	;cas	54029-12-8;	;kegg	C02809	D07106;	;formula	C12H15N3O3S
chebi:122668				1-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea		InChI=1S/C26H33FN4O5/c1-16-13-31(18(3)32)17(2)15-36-23-11-10-19(12-20(23)25(33)30(4)14-24(16)35-5)28-26(34)29-22-9-7-6-8-21(22)27/h6-12,16-17,24H,13-15H2,1-5H3,(H2,28,29,34)/t16-,17-,24-/m0/s1	PGRNYZHGQKBFKV-UAVUOLJFSA-N	C26H33FN4O5	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	500.563		chebi:24995		lincs	LSM-34111;	;formula	C26H33FN4O5
chebi:16469		chebi:23963	chebi:4864	chebi:14219	chebi:42475		17beta-estradiol		cis-estradiol	(17beta)-estra-1,3,5(10)-triene-3,17-diol	Estradiol	Estradiol-17beta	InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	ESTRADIOL	17beta-estradiol	272.38200	VOXZDWNPVJITMN-ZBRFXRBCSA-N	17beta oestradiol	17beta-estra-1,3,5(10)-triene-3,17-diol	17beta-oestradiol	C18H24O2	[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21	estra-1,3,5(10)-triene-3,17beta-diol	beta-Estradiol		chebi:23965		wikipedia	Estradiol;	;lincs	LSM-2421;	;kegg	C00951	D00105;	;formula	C18H24O2;	;lipid_maps_instance	LMST02010001;	;cas	50-28-2;	;pdbechem	EST;	;reaxys	1914275;	;beilstein	1914275;	;hmdb	HMDB00151;	;gmelin	290805;	;drugbank	DB00783;	;pmid	14681337	23901460	24449492	3621671	10438974
chebi:62068				alpha-D-Rhap-(1->3)-alpha-D-Rhap		310.29770	6-deoxy-3-O-(6-deoxy-alpha-D-mannopyranosyl)-alpha-D-mannopyranose	alpha-D-Rha-(1->3)-alpha-D-Rha	alpha-D-Rha-(1-3)-alpha-D-Rha	InChI=1S/C12H22O9/c1-3-5(13)7(15)8(16)12(20-3)21-10-6(14)4(2)19-11(18)9(10)17/h3-18H,1-2H3/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m1/s1	C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](C)O[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	CQHWROCHCWOEOA-LBGGPIGOSA-N	3-O-(alpha-D-rhamnopyranosyl)-alpha-D-rhamnopyranose	C12H22O9				pmid	8932301;	;formula	C12H22O9
chebi:60193				queuosine		QQXQGKSPIMGUIZ-AEZJAUAXSA-N	Nucleoside Q	Nc1nc2n(cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	Q (nucleoside)	q	2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-(beta-D-ribofuranosyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one	InChI=1S/C17H23N5O7/c18-17-20-14-10(15(28)21-17)6(3-19-7-1-2-8(24)11(7)25)4-22(14)16-13(27)12(26)9(5-23)29-16/h1-2,4,7-9,11-13,16,19,23-27H,3,5H2,(H3,18,20,21,28)/t7-,8-,9+,11+,12+,13+,16+/m0/s1	409.39380	C17H23N5O7		chebi:50660		cas	57072-36-3;	;hmdb	HMDB11596;	;pmid	20333371	388227	19925456	19285444	19414587	21487017;	;formula	C17H23N5O7
chebi:106633				(5S,6R,9R)-14-[(4-fluorophenyl)sulfonylamino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		InChI=1S/C27H37FN4O6S/c1-17(2)29-27(34)32-14-18(3)25(37-6)15-31(5)26(33)23-12-9-21(13-24(23)38-16-19(32)4)30-39(35,36)22-10-7-20(28)8-11-22/h7-13,17-19,25,30H,14-16H2,1-6H3,(H,29,34)/t18-,19-,25-/m1/s1	564.671	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	C27H37FN4O6S	RCFLHALOPPLUJD-MPCDZSKCSA-N		chebi:24995		lincs	LSM-17991;	;formula	C27H37FN4O6S
chebi:107970				2-[[anilino(oxo)methyl]amino]-4,5-dimethoxybenzoic acid		COC1=C(C=C(C(=C1)C(=O)O)NC(=O)NC2=CC=CC=C2)OC	C16H16N2O5	InChI=1S/C16H16N2O5/c1-22-13-8-11(15(19)20)12(9-14(13)23-2)18-16(21)17-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,19,20)(H2,17,18,21)	RXKADNGKBUOGSH-UHFFFAOYSA-N	316.309		chebi:25238		lincs	LSM-19347;	;formula	C16H16N2O5
chebi:99032				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C	AICRRUIGWBNRBB-GLDPYIMESA-N	C26H36N4O4	468.589	InChI=1S/C26H36N4O4/c1-6-25(31)28-21-7-8-23-22(13-21)26(32)29(4)16-24(33-5)18(2)14-30(19(3)17-34-23)15-20-9-11-27-12-10-20/h7-13,18-19,24H,6,14-17H2,1-5H3,(H,28,31)/t18-,19+,24-/m0/s1		chebi:24995		lincs	LSM-10411;	;formula	C26H36N4O4
chebi:99998				N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3	581.791	C28H43N3O6S2	ANVCKVJMNHXGBG-FYBXHKAZSA-N	InChI=1S/C28H43N3O6S2/c1-20-17-31(21(2)19-32)28(33)24-16-23(29(4)5)12-13-25(24)37-22(3)10-7-8-14-36-26(20)18-30(6)39(34,35)27-11-9-15-38-27/h9,11-13,15-16,20-22,26,32H,7-8,10,14,17-19H2,1-6H3/t20-,21+,22+,26-/m1/s1		chebi:24995		lincs	LSM-11377;	;formula	C28H43N3O6S2
chebi:121527				6-chloro-4-phenyl-3-(1-phenyl-5-tetrazolyl)quinoline		C1=CC=C(C=C1)C2=C3C=C(C=CC3=NC=C2C4=NN=NN4C5=CC=CC=C5)Cl	InChI=1S/C22H14ClN5/c23-16-11-12-20-18(13-16)21(15-7-3-1-4-8-15)19(14-24-20)22-25-26-27-28(22)17-9-5-2-6-10-17/h1-14H	C22H14ClN5	QCPYMEACPSNFNB-UHFFFAOYSA-N	383.834				lincs	LSM-32970;	;formula	C22H14ClN5
chebi:16133		chebi:23494	chebi:4022	chebi:14057		cyclopentanol		C5H10O	OC1CCCC1	cyclopentanol	InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2	Hydroxycyclopentane	86.13230	XCIXKGXIYUWCLL-UHFFFAOYSA-N	Cyclopentanol	Cyclopentyl alcohol		chebi:23495		wikipedia	Cyclopentanol;	;kegg	C02020;	;formula	C5H10O;	;cas	96-41-3;	;reaxys	1900556;	;metacyc	CYCLOPENTANOL;	;pmid	24273356	22145629
chebi:21225				L-arabinarate(1-)		C5H7O7	hydrogen L-arabinarate		chebi:35393		formula	C5H7O7
chebi:52588				6-O-\{2-O-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannosyl-(1->4)-beta-D-glucosaminyl\}-1-phosphatidyl-1D-myo-inositol		NCCP(O)(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](N)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(=O)OCC(COC([*])=O)OC([*])=O	818.56340	6-O-{2-O-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl}-1-O-phosphatidyl-1D-myo-inositol	C25H44N2O24P2R2		chebi:24275		formula	C25H44N2O24P2R2
chebi:23763				pyrroline		dihydropyrrole	C4H7N	pyrrolines	pyrroline				cas	28350-87-0;	;formula	C4H7N
chebi:39411				chloropropylate		1-Methylethyl 4-chloro-alpha-(4-chlorophenyl)-alpha-hydroxybenzeneacetate	InChI=1S/C17H16Cl2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3	propan-2-yl bis(4-chlorophenyl)(hydroxy)acetate	C17H16Cl2O3	AXGUBXVWZBFQGA-UHFFFAOYSA-N	CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	339.21254	Isopropyl 4,4'-dichlorobenzilate		chebi:26878		cas	5836-10-2;	;beilstein	2757308;	;kegg	C19027;	;formula	C17H16Cl2O3
chebi:47769				1,2-distearoylphosphatidylethanolaminium		CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC	LVNGJLRDBYCPGB-UHFFFAOYSA-O	4-hydroxy-7-(octadecanoyloxy)-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide	InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/p+1	749.07342	C41H83NO8P				formula	C41H83NO8P
chebi:57548				o-orsellinate depsidate(1-)		InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)/p-1	4-[(2,4-dihydroxy-6-methylbenzoyl)oxy]-2-hydroxy-6-methylbenzoate	HEMSJKZDHNSSEW-UHFFFAOYSA-M	o-orsellinate depsidate anion	Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C([O-])=O)c(O)c1	317.27020	orsellinate depside	C16H13O7		chebi:36059		beilstein	3915341;	;formula	C16H13O7
chebi:131356				(2E)-2-(hydroxyimino)isohexanoic acid		CC(C)C/C(/C(=O)O)=N\\O	BXFMNNVJFIGVDJ-FNORWQNLSA-N	InChI=1S/C6H11NO3/c1-4(2)3-5(7-10)6(8)9/h4,10H,3H2,1-2H3,(H,8,9)/b7-5+	145.157	C6H11NO3	(2E)-2-(hydroxyimino)-4-methylpentanoic acid	(2E)-2-(hydroxyimino)isocaproic acid		chebi:24983	chebi:25384		reaxys	6917564;	;formula	C6H11NO3
chebi:89512				PC(14:0/20:4(8Z,11Z,14Z,17Z))		PC(34:4)	Lecithin	InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,40H,6-7,9,11-13,15,17-18,21,24-39H2,1-5H3/b10-8-,16-14-,20-19-,23-22-/t40-/m1/s1	GPCho(14:0/20:4)	1-Myristoyl-2-eicsoic acid	Phosphatidylcholine(14:0/20:4n3)	754.030	GPCho(34:4)	(2-{[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	PC aa C34:4	BXZPYXMUABUWBT-JAHIUHDMSA-N	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(14:0/20:4)	C42H76NO8P	1-Myristoyl-2-eicsoatetraenoyl-sn-glycero-3-phosphocholine	PC(14:0/20:4)	Phosphatidylcholine(34:4)	PC(14:0/20:4n3)	GPCho(14:0/20:4w3)	Phosphatidylcholine(14:0/20:4w3)	PC(14:0/20:4w3)	1-Myristoyl-2-eicsoate	GPCho(14:0/20:4n3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07884;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H76NO8P;	;pmid	24023812
chebi:128719				(2R,3R)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	C27H36N4O3	464.601	InChI=1S/C27H36N4O3/c1-19-15-31(20(2)18-32)27(33)24-13-23(22-7-5-4-6-8-22)14-29-26(24)34-25(19)17-30(3)16-21-9-11-28-12-10-21/h7,9-14,19-20,25,32H,4-6,8,15-18H2,1-3H3/t19-,20-,25+/m1/s1	LZXHUUDTJFFTFM-FHAGJXEFSA-N		chebi:35618		lincs	LSM-40273;	;formula	C27H36N4O3
chebi:115792				N-[(4R,7R,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C28H39N3O5/c1-7-27(32)29-22-12-13-25-23(14-22)28(33)30(4)17-26(35-6)19(2)15-31(20(3)18-36-25)16-21-10-8-9-11-24(21)34-5/h8-14,19-20,26H,7,15-18H2,1-6H3,(H,29,32)/t19-,20-,26+/m1/s1	KZQLWMFDTATSFP-KYTVRQNUSA-N	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C	C28H39N3O5	497.627		chebi:24995		lincs	LSM-27249;	;formula	C28H39N3O5
chebi:101761				N-[2-[(2R,5S,6S)-5-[[(4-chloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-(2-pyridinyl)acetamide		C1C[C@@H]([C@H](O[C@H]1CCNC(=O)CC2=CC=CC=N2)CO)NC(=O)NC3=CC=C(C=C3)Cl	InChI=1S/C22H27ClN4O4/c23-15-4-6-16(7-5-15)26-22(30)27-19-9-8-18(31-20(19)14-28)10-12-25-21(29)13-17-3-1-2-11-24-17/h1-7,11,18-20,28H,8-10,12-14H2,(H,25,29)(H2,26,27,30)/t18-,19+,20-/m1/s1	C22H27ClN4O4	JTIOTWTUDVMQPE-HSALFYBXSA-N	446.928				lincs	LSM-13123;	;formula	C22H27ClN4O4
chebi:51011				(1R,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol		VQKKVCTZENPFCZ-HTQZYQBOSA-N	C8H10O2	O[C@@H]1C=CC=C(C=C)[C@H]1O	(1R,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol	InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2/t7-,8-/m1/s1	138.16380		chebi:51010		formula	C8H10O2
chebi:33130		chebi:31195	chebi:30193		aluminium hydroxide		Al(OH)3	[H]O[Al](O[H])O[H]	Aluminiumhydroxid	InChI=1S/Al.3H2O/h;3*1H2/q+3;;;/p-3	WNROFYMDJYEPJX-UHFFFAOYSA-K	aluminium(III) hydroxide	AlH3O3	H3AlO3	aluminium(3+) hydroxide	Aluminum hydroxide	trihydroxidoaluminium	78.00356				wikipedia	Aluminum_Hydroxide;	;cas	21645-51-2;	;kegg	D02859	C13391;	;gmelin	22216;	;formula	78.00356	AlH3O3	H3AlO3
chebi:70559				(-)-(4S,5S,7S,10R,20S)-7,12,18-trihydroxyabieta-8,11,13-trien-20-aldehyde 7,18,20-acetal		(7alpha,20S)-7,20:18,20-diepoxyabieta-8,11,13-trien-12-ol	(5S,6aS,9S,12aR,13S)-9-methyl-3-(propan-2-yl)-9,10,11,12-tetrahydro-5H,6aH,8H-9,12a,5-(ethane[1,1,2]triyl)oxocino[2,3-c][2]benzopyran-2-ol	PNHPVNJXLPYREE-OMZCGLGVSA-N	CC(C)c1cc2[C@@H]3C[C@H]4[C@]5(C)CCC[C@]4([C@@H](OC5)O3)c2cc1O	314.41860	C20H26O3	InChI=1S/C20H26O3/c1-11(2)12-7-13-14(8-15(12)21)20-6-4-5-19(3)10-22-18(20)23-16(13)9-17(19)20/h7-8,11,16-18,21H,4-6,9-10H2,1-3H3/t16-,17-,18+,19+,20-/m0/s1		chebi:37407		pmid	20961093;	;formula	C20H26O3
chebi:100686				LSM-12060		C24H32N2O5S	460.588	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	UZINPKAPIFGTKL-BSRJHKFKSA-N	InChI=1S/C24H32N2O5S/c1-17-13-26(18(2)15-27)24(28)22-12-8-7-11-21(22)20-10-6-5-9-19(20)16-31-23(17)14-25(3)32(4,29)30/h5-12,17-18,23,27H,13-16H2,1-4H3/t17-,18-,23-/m0/s1				lincs	LSM-12060;	;formula	C24H32N2O5S
chebi:66634				nocardione A		(2S)-6-hydroxy-2-methyl-2,3-dihydronaphtho[1,2-b]furan-4,5-dione	230.21610	C13H10O4	(S)-(-)-nocardione A	C[C@H]1CC2=C(O1)c1cccc(O)c1C(=O)C2=O	InChI=1S/C13H10O4/c1-6-5-8-11(15)12(16)10-7(13(8)17-6)3-2-4-9(10)14/h2-4,6,14H,5H2,1H3/t6-/m0/s1	FTSDAQTXFRWHEN-LURJTMIESA-N		chebi:25622		pmid	14587733	15132533	10866214;	;formula	C13H10O4;	;reaxys	9061138
chebi:76121				tryptophan N-glucoside		C17H22N2O7	L-tryptophan N-glucoside	N[C@@H](Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12)C(O)=O	InChI=1S/C17H22N2O7/c18-10(17(24)25)5-8-6-19(11-4-2-1-3-9(8)11)16-15(23)14(22)13(21)12(7-20)26-16/h1-4,6,10,12-16,20-23H,5,7,18H2,(H,24,25)/t10-,12+,13+,14-,15+,16+/m0/s1	ZHBHZDMTVVJASV-JOSVURMMSA-N	366.36580	1-beta-D-glucopyranosyl-L-tryptophan	L-tryptophan N-glucopyranoside		chebi:83822		reaxys	8802823;	;formula	C17H22N2O7
chebi:98487				2-[(2R,3R,6S)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(3-morpholin-4-ylpropyl)acetamide		C1COCCN1CCCNC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3F	C21H30FN3O6S	XLDWFJCTUAPIOT-QRQLOZEOSA-N	471.545	InChI=1S/C21H30FN3O6S/c22-17-4-1-2-5-20(17)32(28,29)24-18-7-6-16(31-19(18)15-26)14-21(27)23-8-3-9-25-10-12-30-13-11-25/h1-2,4-7,16,18-19,24,26H,3,8-15H2,(H,23,27)/t16-,18-,19+/m1/s1		chebi:35358		lincs	LSM-9866;	;formula	C21H30FN3O6S
chebi:35435				4'-aminobiphenyl-4-ol		Nc1ccc(cc1)-c1ccc(O)cc1	4-amino-4'-hydroxybiphenol	C12H11NO	LQZZZAFQKXTFKH-UHFFFAOYSA-N	4-amino-4'-hydroxybiphenyl	185.22188	4'-amino-4-biphenylol	InChI=1S/C12H11NO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H,13H2	4'-amino-[1,1'-biphenyl]-4-ol		chebi:22496		cas	1204-79-1;	;formula	C12H11NO
chebi:29772				hydroxyazanide		hydroxyazanide	[HONH](-)	H2NO	32.02202	InChI=1S/H2NO/c1-2/h1-2H/q-1	FHQRPERTLOUCMP-UHFFFAOYSA-N	hydridohydroxidonitrate(1-)	[NH-]O				gmelin	1241774;	;formula	H2NO
chebi:27191				undecaprenols				chebi:26199		
chebi:97681				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide		C28H29N3O5	ZFEMWODPVTXMHX-WFHOOFKDSA-N	InChI=1S/C28H29N3O5/c32-17-25-27-23(14-21(35-25)15-26(33)30-12-10-18-5-2-1-3-6-18)22-13-20(8-9-24(22)36-27)31-28(34)19-7-4-11-29-16-19/h1-9,11,13,16,21,23,25,27,32H,10,12,14-15,17H2,(H,30,33)(H,31,34)/t21-,23+,25+,27-/m1/s1	487.548	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCCC5=CC=CC=C5				lincs	LSM-9060;	;formula	C28H29N3O5
chebi:73127				1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine		Phophatidylethanolamine(32:0)	2-aminoethyl (2R)-2,3-bis(palmitoyloxy)propyl hydrogen phosphate	2-aminoethyl (2R)-2,3-bis(hexadecanoyloxy)propyl hydrogen phosphate	SLKDGVPOSSLUAI-PGUFJCEWSA-N	GPEtn(16:0/16:0)	Dipalmitoyl phosphatidylethanolamine	(R)-1-((((2-Aminoethoxy)hydroxyphosphinoyl)oxy)methyl)ethane-1,2-diyl dihexadecanoate	PE(32:0)	C37H74NO8P	[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC	GPEtn(32:0)	InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1	Phosphatidylethanolamine(16:0/16:0)	PE(16:0/16:0)	691.95910	1,2-Dihexadecanoyl-sn-glycerol-3-phosphorylethanolamine	1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine	(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexadecanoyloxy)propyl hexadecanoate		chebi:64674		cas	923-61-5;	;hmdb	HMDB08923;	;reaxys	1730601;	;formula	C37H74NO8P;	;lipid_maps_instance	LMGP02010037
chebi:84178				sennoside E				chebi:84154		hmdb	HMDB33144;	;formula	
chebi:49464		chebi:30112	chebi:49463		aluminium trifluoride		Aluminum fluoride	InChI=1S/Al.3FH/h;3*1H/q+3;;;/p-3	aluminium(III) fluoride	83.97675	KLZUFWVZNOTSEM-UHFFFAOYSA-K	[AlF3]	aluminium trifluoride	trifluoroalumane	AlF3	trifluoridoaluminium	aluminium(3+) fluoride	ALUMINUM FLUORIDE	F[Al](F)F				cas	7784-18-1;	;pdbechem	AF3;	;gmelin	1649;	;formula	83.97675	AlF3
chebi:128124				LSM-39679		C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC	C25H35N3O6	KKWAEGUSNQIREC-ORDMVQLLSA-N	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20-,21-,22+/m0/s1	473.563		chebi:24995		lincs	LSM-39679;	;formula	C25H35N3O6
chebi:122285				N-[(2R,3R,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-4-chlorobenzenesulfonamide		InChI=1S/C14H21ClN2O4S/c15-10-1-4-12(5-2-10)22(19,20)17-13-6-3-11(7-8-16)21-14(13)9-18/h1-2,4-5,11,13-14,17-18H,3,6-9,16H2/t11-,13-,14+/m1/s1	C14H21ClN2O4S	C1C[C@H]([C@@H](O[C@H]1CCN)CO)NS(=O)(=O)C2=CC=C(C=C2)Cl	348.847	KZMUEAIOUSMXHL-BNOWGMLFSA-N				lincs	LSM-33728;	;formula	C14H21ClN2O4S
chebi:83346				pyriofenone		(5-chloro-2-methoxy-4-methyl-3-pyridinyl)(2,3,4-trimethoxy-6-methylphenyl)methanone	365.80800	(5-chloro-2-methoxy-4-methyl-3-pyridyl)(4,5,6-trimethoxy-o-tolyl)methanone	IKF-309	(5-chloro-2-methoxy-4-methylpyridin-3-yl)(2,3,4-trimethoxy-6-methylphenyl)methanone	InChI=1S/C18H20ClNO5/c1-9-7-12(22-3)16(23-4)17(24-5)13(9)15(21)14-10(2)11(19)8-20-18(14)25-6/h7-8H,1-6H3	COc1cc(C)c(C(=O)c2c(C)c(Cl)cnc2OC)c(OC)c1OC	NMVCBWZLCXANER-UHFFFAOYSA-N	C18H20ClNO5	pyriofenone		chebi:87035	chebi:76224	chebi:35618		cas	688046-61-9;	;pesticides	pyriofenone;	;reaxys	11330354;	;formula	C18H20ClNO5
chebi:36175				octenedioate		octenedioates		chebi:28965		
chebi:2271				7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate		CC(C)C(=O)\\C=C\\C=C(/O)C(O)=O	OEUMAONYVQQDBW-LHOHZTISSA-N	InChI=1S/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3-6,11H,1-2H3,(H,12,13)/b4-3+,8-5-	7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate	C9H12O4	184.190		chebi:25754		kegg	C04535;	;formula	C9H12O4
chebi:91468				[4-(2-amino-4-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone		CC1=CC=CC=C1C(=O)C2=C(C=C(C=C2)NC3=C(C=C(C=C3)Br)N)Cl	InChI=1S/C20H16BrClN2O/c1-12-4-2-3-5-15(12)20(25)16-8-7-14(11-17(16)22)24-19-9-6-13(21)10-18(19)23/h2-11,24H,23H2,1H3	HDCLCHNAEZNGNV-UHFFFAOYSA-N	415.711	C20H16BrClN2O		chebi:22726		lincs	LSM-1228;	;formula	C20H16BrClN2O
chebi:110303				2-[(1S,3R,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		VPKMSVVJWJDGNW-MDRHQERFSA-N	447.526	InChI=1S/C23H33N3O6/c1-30-9-8-24-21(28)12-16-11-18-17-10-15(26-23(29)25-14-4-2-3-5-14)6-7-19(17)32-22(18)20(13-27)31-16/h6-7,10,14,16,18,20,22,27H,2-5,8-9,11-13H2,1H3,(H,24,28)(H2,25,26,29)/t16-,18-,20+,22+/m1/s1	C23H33N3O6	COCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCC4				lincs	LSM-21752;	;formula	C23H33N3O6
chebi:92657				3-chloro-6-(4-methyl-1-piperazinyl)-5H-benzo[b][1,4]benzodiazepine		C18H19ClN4	ZUXABONWMNSFBN-UHFFFAOYSA-N	CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl	InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3	326.824				lincs	LSM-2823;	;formula	C18H19ClN4
chebi:19733				(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate		UJJNLVMCZZZXFW-UHFFFAOYSA-M	2-Oxo-delta(3)-4,5,5-trimethylcyclopentenylacetate	C10H13O3	InChI=1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/p-1	CC1=CC(=O)C(CC([O-])=O)C1(C)C	(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate	181.20840		chebi:3992	chebi:35974		um-bbd_compid	c0410;	;metacyc	CPD-866;	;formula	C10H13O3
chebi:121545				5-(4-methoxyphenyl)-N-[(5-methyl-2-phenyl-4-triazolyl)methyl]-4-oxazolecarboxamide		InChI=1S/C21H19N5O3/c1-14-18(25-26(24-14)16-6-4-3-5-7-16)12-22-21(27)19-20(29-13-23-19)15-8-10-17(28-2)11-9-15/h3-11,13H,12H2,1-2H3,(H,22,27)	XQSPWVRPKGJIDF-UHFFFAOYSA-N	389.408	C21H19N5O3	CC1=NN(N=C1CNC(=O)C2=C(OC=N2)C3=CC=C(C=C3)OC)C4=CC=CC=C4				lincs	LSM-32988;	;formula	C21H19N5O3
chebi:68525				(S)-3-amino-3-phenylpropanoic acid		UJOYFRCOTPUKAK-QMMMGPOBSA-N	(3S)-3-amino-3-phenylpropanoic acid	N[C@@H](CC(O)=O)c1ccccc1	C9H11NO2	(S)-beta-phenylalanine	165.18910	InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1		chebi:68528		pdbechem	SFE;	;pmid	21561099;	;formula	C9H11NO2;	;reaxys	3197768
chebi:6550				loxtidine		359.46590	Loxtidinum	lavoltidinum	lavoltidina	Lavoltidine	VTLNPNNUIJHJQB-UHFFFAOYSA-N	C19H29N5O2	[1-methyl-5-({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino)-1H-1,2,4-triazol-3-yl]methanol	Loxtidine	Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1	Loxtidina	InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)	lavoltidine		chebi:35618	chebi:15734		wikipedia	Loxtidine;	;kegg	C11805;	;formula	C19H29N5O2;	;cas	76956-02-0;	;pmid	8026255	9131722	2895888	7605857	6145595	1600050	15940630	2883848	2568467	10219966	4041682	2038267	11025361;	;reaxys	6876968
chebi:35603				4H-chromene		4H-chromene	C9H8O	C1C=COc2ccccc12	132.15922	InChI=1S/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-4,6-7H,5H2	JCIDEANDDNSHQC-UHFFFAOYSA-N	4H-1-benzopyran		chebi:35602		beilstein	111589;	;cas	254-03-5;	;formula	C9H8O
chebi:79537				3-(2-Propenyloxy)estra-1,3,5(10)-triene-16,17-dione 16-oxime		InChI=1S/C21H25NO3/c1-3-10-25-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22-24)20(21)23/h3,5,7,11,16-18,24H,1,4,6,8-10,12H2,2H3/b22-19+/t16-,17-,18+,21+/m1/s1	C21H25NO3	YEDFYMKASYROKP-BODGLHNHSA-N	C[C@]12CC[C@H]3[C@@H](CCc4cc(OCC=C)ccc34)[C@@H]1C\\C(=N/O)C2=O	339.42810				kegg	C15014;	;formula	C21H25NO3
chebi:9511				Thalicsessine		InChI=1S/C22H27NO4/c1-11-9-21-10-14(25)16-20(2)4-3-5-22(16)17(21)15(26)12(11)8-13(21)18(22)23(6-7-24)19(20)27/h12-13,16-18,24H,1,3-10H2,2H3/t12-,13?,16-,17-,18?,20-,21+,22+/m1/s1	C[C@@]12CCC[C@]34C(C5C[C@@H]6C(=C)C[C@@]5(CC(=O)[C@H]13)[C@H]4C6=O)N(CCO)C2=O	Thalicsessine	SOOGRVQQQMCVQZ-YVFUZPLQSA-N	C22H27NO4	369.455				cas	113807-86-6;	;kegg	C08714;	;knapsack	C00001670;	;formula	C22H27NO4
chebi:92322				3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-one		262.263	C16H10N2O2	InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)	CRDNMYFJWFXOCH-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=C3C(=O)C4=CC=CC=C4N3)C(=O)N2				lincs	LSM-2390;	;formula	C16H10N2O2
chebi:129298				(6R,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C22H28N2O4S/c1-29(27,28)23-13-19-22(20(15-25)24(19)21(26)14-23)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,13-15H2,1H3/t19-,20-,22-/m0/s1	C22H28N2O4S	CS(=O)(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4	ZSUKBHXIWPHONU-ONTIZHBOSA-N	416.536				lincs	LSM-40849;	;formula	C22H28N2O4S
chebi:104351				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C24H36F3N3O4	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C	487.556	HECXZILGRZYZSJ-LLGFUMIMSA-N	InChI=1S/C24H36F3N3O4/c1-6-7-22(31)28-18-8-9-20-19(12-18)23(32)29(4)14-21(33-5)16(2)13-30(17(3)15-34-20)11-10-24(25,26)27/h8-9,12,16-17,21H,6-7,10-11,13-15H2,1-5H3,(H,28,31)/t16-,17+,21-/m1/s1		chebi:24995		lincs	LSM-15716;	;formula	C24H36F3N3O4
chebi:105458				4-[3-(4-methoxyanilino)-3-oxopropyl]-1-piperazinecarboxylic acid ethyl ester		QOGMSGDSEDXMQN-UHFFFAOYSA-N	C17H25N3O4	335.399	CCOC(=O)N1CCN(CC1)CCC(=O)NC2=CC=C(C=C2)OC	InChI=1S/C17H25N3O4/c1-3-24-17(22)20-12-10-19(11-13-20)9-8-16(21)18-14-4-6-15(23-2)7-5-14/h4-7H,3,8-13H2,1-2H3,(H,18,21)				lincs	LSM-16821;	;formula	C17H25N3O4
chebi:50861				treprostinil		({(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl}oxy)acetic acid	InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1	PAJMKGZZBBTTOY-ZFORQUDYSA-N	C23H34O5	treprostinilum	treprostinil	390.51306	treprostinilo	[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])Cc1cccc(OCC(O)=O)c1C2		chebi:33575		cas	81846-19-7;	;drugbank	DB00374;	;kegg	D06213;	;formula	C23H34O5
chebi:66446				scutebarbatine F		555.61610	PGDYKRFBYIVCFR-VCKVKWFOSA-N	InChI=1S/C30H37NO9/c1-17-9-7-11-21-27(17,4)24(39-26(35)20-10-8-12-31-15-20)25(38-19(3)33)29(6)28(21,5)22(37-18(2)32)13-30(40-29)14-23(34)36-16-30/h8-10,12,15,21-22,24-25H,7,11,13-14,16H2,1-6H3/t21-,22-,24-,25-,27-,28-,29-,30-/m0/s1	CC(=O)O[C@H]1C[C@]2(COC(=O)C2)O[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(=O)c3cccnc3)[C@]3(C)[C@H](CCC=C3C)[C@@]12C	C30H37NO9	rel-(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-1,5-bis(acetyloxy)-4a,6a,7,10b-tetramethyl-5'-oxo-1,2,4',4a,5,5',6,6a,9,10,10a,10b-dodecahydrospiro[benzo[f]chromene-3,3'-furan]-6-yl pyridine-3-carboxylate		chebi:47622		reaxys	10407265;	;knapsack	C00031329;	;formula	C30H37NO9;	;pmid	16755060
chebi:76670				(2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA		YGURXRLJAPLDGC-IQFANKKTSA-N	C59H98N7O17P3S	InChI=1S/C59H98N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,38-39,46-48,52-54,58,69-70H,4,7,10,13,16,19-37,40-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/b6-5-,9-8-,12-11-,15-14-,18-17-,39-38+/t48-,52-,53-,54+,58-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,23Z,26Z,29Z,32Z,35Z)-octatriaconta-2,23,26,29,32,35-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-coenzyme A	1302.43200	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:61910	chebi:51006		formula	C59H98N7O17P3S
chebi:129487				[(1R)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-(4-fluorophenyl)methanone		C25H28FN3O5S	RVMALAFFYHTCFN-NRFANRHFSA-N	501.572	CCS(=O)(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)C5=CC=C(C=C5)F	InChI=1S/C25H28FN3O5S/c1-4-35(32,33)28-13-25(14-28)15-29(24(31)16-5-7-17(26)8-6-16)21(12-30)23-22(25)19-10-9-18(34-3)11-20(19)27(23)2/h5-11,21,30H,4,12-15H2,1-3H3/t21-/m0/s1				lincs	LSM-41038;	;formula	C25H28FN3O5S
chebi:76411				(3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA(4-)		(3R,8Z,11Z,14Z)-3-hydroxyeicosatrienoyl-coenzyme A(4-)	C41H64N7O18P3S	(R)-3-OH-C20:3(omega-6)-CoA(4-)	(3R,8Z,11Z,14Z)-3-hydroxyeicosatrienoyl-CoA(4-)	1067.96900	(R)-3-hydroxy-(8Z,11Z,14Z)-icosatrienoyl-CoA(4-)	GFVFSXUAKLZOGC-NULWUIHISA-J	(3R)-hydroxy-(8Z,11Z,14Z)-eicosatrienoyl-CoA	(R)-3-hydroxy-(8Z,11Z,14Z)-eicosatrienoyl-CoA(4-)	InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-15,27-30,34-36,40,49,52-53H,4-7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b9-8-,12-11-,15-14-/t29-,30-,34-,35-,36+,40-/m1/s1	CCCCC\\C=C/C\\C=C/C\\C=C/CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,8Z,11Z,14Z)-3-hydroxyicosa-8,11,14-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}		chebi:57319	chebi:65102		formula	C41H64N7O18P3S
chebi:108856				4-(dimethylamino)-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		InChI=1S/C27H45N5O5/c1-18(2)28-27(36)31(7)16-24-19(3)15-32(20(4)17-33)26(35)14-21-13-22(10-11-23(21)37-24)29-25(34)9-8-12-30(5)6/h10-11,13,18-20,24,33H,8-9,12,14-17H2,1-7H3,(H,28,36)(H,29,34)/t19-,20-,24+/m0/s1	C27H45N5O5	519.678	VLBHGRFCSTYTLU-MZLICYQSSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO				lincs	LSM-20255;	;formula	C27H45N5O5
chebi:58845				N,N-dihydroxyhexahomomethioninate		HNSLELPGRITQOV-UHFFFAOYSA-M	CSCCCCCCCCC(N(O)O)C([O-])=O	264.36200	C11H22NO4S	InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)/p-1	2-(dihydroxyamino)-10-(methylsulfanyl)decanoate		chebi:59699		formula	C11H22NO4S
chebi:105375				6-(2-methyl-3-benzofuranyl)-2,3-dihydroimidazo[2,1-b]thiazole		InChI=1S/C14H12N2OS/c1-9-13(10-4-2-3-5-12(10)17-9)11-8-16-6-7-18-14(16)15-11/h2-5,8H,6-7H2,1H3	C14H12N2OS	CC1=C(C2=CC=CC=C2O1)C3=CN4CCSC4=N3	LGQFSSSTZLKIRM-UHFFFAOYSA-N	256.324				lincs	LSM-16738;	;formula	C14H12N2OS
chebi:69958				Atractylenolide III		C15H20O3	FBMORZZOJSDNRQ-GLQYFDAESA-N	[H][C@@]12CC3=C(C)C(=O)O[C@@]3(O)C[C@@]1(C)CCCC2=C	248.31750	InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1	(4aS,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one				pmid	21302967;	;formula	C15H20O3
chebi:28150		chebi:19220	chebi:829		2',4',6'-trihydroxy-3'-formyldihydrochalcone		InChI=1S/C16H14O5/c17-9-11-13(19)8-14(20)15(16(11)21)12(18)7-6-10-4-2-1-3-5-10/h1-5,8-9,19-21H,6-7H2	2',4',6'-Trihydroxy-3'-formyldihydrochalcone	286.27940	C16H14O5	SDPWTOSPDBDEBQ-UHFFFAOYSA-N	2,4,6-trihydroxy-3-(3-phenylpropanoyl)benzaldehyde	Oc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1C=O		chebi:71230	chebi:22698		kegg	C09975;	;formula	C16H14O5;	;cas	135383-81-2;	;reaxys	4754321;	;knapsack	C00007994;	;pmid	17899027
chebi:98872				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(4-oxanylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclopropylmethyl)acetamide		396.522	NCINSYYDRJCYKJ-LWYYNNOASA-N	C21H36N2O5	C1C[C@H]2[C@@H](COC[C@H](CN2CC3CCOCC3)O)O[C@@H]1CC(=O)NCC4CC4	InChI=1S/C21H36N2O5/c24-17-12-23(11-16-5-7-26-8-6-16)19-4-3-18(28-20(19)14-27-13-17)9-21(25)22-10-15-1-2-15/h15-20,24H,1-14H2,(H,22,25)/t17-,18-,19-,20+/m0/s1				lincs	LSM-10251;	;formula	C21H36N2O5
chebi:122187				1-[2-[[4,6-bis(4-morpholinyl)-1,3,5-triazin-2-yl]oxy]ethyl]-3-phenylurea		429.474	C1COCCN1C2=NC(=NC(=N2)OCCNC(=O)NC3=CC=CC=C3)N4CCOCC4	InChI=1S/C20H27N7O4/c28-19(22-16-4-2-1-3-5-16)21-6-11-31-20-24-17(26-7-12-29-13-8-26)23-18(25-20)27-9-14-30-15-10-27/h1-5H,6-15H2,(H2,21,22,28)	C20H27N7O4	BRQNSFXYPFYKKF-UHFFFAOYSA-N				lincs	LSM-33630;	;formula	C20H27N7O4
chebi:91358				4-[[9-[(3R)-3-oxolanyl]-8-(2,4,6-trifluoroanilino)-2-purinyl]amino]-1-cyclohexanol		IBGLGMOPHJQDJB-ROKHWSDSSA-N	C21H23F3N6O2	448.442	C1COC[C@@H]1N2C3=NC(=NC=C3N=C2NC4=C(C=C(C=C4F)F)F)NC5CCC(CC5)O	InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12?,13-,14?/m1/s1				lincs	LSM-1058;	;formula	C21H23F3N6O2
chebi:108064				2-[[[(1-ethyl-3,5-dimethyl-4-pyrazolyl)methylamino]-oxomethyl]amino]benzoic acid methyl ester		GVZUDILESCHRKL-UHFFFAOYSA-N	C17H22N4O3	InChI=1S/C17H22N4O3/c1-5-21-12(3)14(11(2)20-21)10-18-17(23)19-15-9-7-6-8-13(15)16(22)24-4/h6-9H,5,10H2,1-4H3,(H2,18,19,23)	330.382	CCN1C(=C(C(=N1)C)CNC(=O)NC2=CC=CC=C2C(=O)OC)C		chebi:36054		lincs	LSM-19441;	;formula	C17H22N4O3
chebi:50715				methylnaphthalene		C11H10				cas	1321-94-4;	;formula	C11H10
chebi:8731				Quinquangulin		C16H14O5	286.280	COc1cc(O)c2c(O)c3c(cc2c1C)oc(C)cc3=O	RWYDRASBOZUJPY-UHFFFAOYSA-N	Quinquangulin	InChI=1S/C16H14O5/c1-7-4-10(17)15-13(21-7)5-9-8(2)12(20-3)6-11(18)14(9)16(15)19/h4-6,18-19H,1-3H3				cas	64894-58-2;	;kegg	C09044;	;knapsack	C00002444;	;formula	C16H14O5
chebi:102186				N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(3-propan-2-ylanilino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-pyrazinecarboxamide		543.615	RRAKYIDNKDNDJG-BUALBWRZSA-N	C30H33N5O5	CC(C)C1=CC(=CC=C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=NC=CN=C5)C(=O)N3C	InChI=1S/C30H33N5O5/c1-18(2)19-5-4-6-20(13-19)33-28(36)15-22-8-9-25-27(40-22)17-39-26-10-7-21(14-23(26)30(38)35(25)3)34-29(37)24-16-31-11-12-32-24/h4-7,10-14,16,18,22,25,27H,8-9,15,17H2,1-3H3,(H,33,36)(H,34,37)/t22-,25+,27-/m1/s1		chebi:37622		lincs	LSM-13544;	;formula	C30H33N5O5
chebi:57758				N(3)-(carboxylatoformyl)-L-2,3-diaminopropionate(1-)		175.11950	[NH3+][C@@H](CNC(=O)C([O-])=O)C([O-])=O	NEEQFPMRODQIKX-REOHCLBHSA-M	(2S)-2-ammonio-3-[(carboxylatocarbonyl)amino]propanoate	C5H7N2O5	(2S)-2-azaniumyl-3-[(carboxylatocarbonyl)amino]propanoate	InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/p-1/t2-/m0/s1	N(3)-oxalyl-L-2,3-diaminopropanoate	(2S)-2-azaniumyl-3-(carboxylatoformamido)propanoate		chebi:33558		formula	C5H7N2O5
chebi:98377				2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		C29H32N4O5S	548.655	OJLJDVMGKDSXAU-PMWMKWCKSA-N	InChI=1S/C29H32N4O5S/c1-33-24-6-5-21(16-27(34)31-13-10-19-8-11-30-12-9-19)38-26(24)18-37-25-7-4-20(15-23(25)29(33)36)32-28(35)17-22-3-2-14-39-22/h2-4,7-9,11-12,14-15,21,24,26H,5-6,10,13,16-18H2,1H3,(H,31,34)(H,32,35)/t21-,24-,26+/m0/s1	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)NCCC5=CC=NC=C5				lincs	LSM-9756;	;formula	C29H32N4O5S
chebi:124745				(2R,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		493.563	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	InChI=1S/C26H34F3N3O3/c1-17-13-32(18(2)16-33)25(34)22-12-21(30(3)4)10-11-23(22)35-24(17)15-31(5)14-19-6-8-20(9-7-19)26(27,28)29/h6-12,17-18,24,33H,13-16H2,1-5H3/t17-,18-,24+/m1/s1	C26H34F3N3O3	MFZVISJYBZETPX-GGUMNFRJSA-N				lincs	LSM-36187;	;formula	C26H34F3N3O3
chebi:19452				2-amino-4,6-dinitrotoluene		InChI=1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3	197.14820	3,5-Dinitro-o-toluidine	2-Adnt	2-methyl-3,5-dinitroaniline	IEEJAAUSLQCGJH-UHFFFAOYSA-N	C7H7N3O4	Cc1c(N)cc(cc1[N+]([O-])=O)[N+]([O-])=O	2,4-Dinitro-6-aminotoluene	2-Methyl-3,5-dinitrobenzenamine				pmid	17990167	23983501	20219247	16059748;	;beilstein	2377515;	;kegg	C16395;	;formula	C7H7N3O4;	;cas	35572-78-2;	;metacyc	CPD-10450;	;reaxys	2377515
chebi:81413				Rhizocticin D		CJJARRUKCLRYDP-HDRVUXPSSA-N	InChI=1S/C17H33N6O7P/c1-10(2)9-11(18)14(24)22-12(5-3-7-21-17(19)20)15(25)23-13(16(26)27)6-4-8-31(28,29)30/h4,6,10-13H,3,5,7-9,18H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H4,19,20,21)(H2,28,29,30)/b6-4-/t11?,12-,13-/m0/s1	C17H33N6O7P	CC(C)CC(N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](\\C=C/CP(O)(O)=O)C(O)=O	464.45370		chebi:16670		kegg	C17961;	;formula	C17H33N6O7P
chebi:122621				N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		552.687	C29H36N4O5S	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4	SLSVJKSFTBBFSH-VPYPWEPUSA-N	InChI=1S/C29H36N4O5S/c1-21-17-33(18-23-9-8-14-30-16-23)22(2)20-38-27-15-24(31-39(35,36)25-10-6-5-7-11-25)12-13-26(27)29(34)32(3)19-28(21)37-4/h5-16,21-22,28,31H,17-20H2,1-4H3/t21-,22-,28-/m0/s1		chebi:24995		lincs	LSM-34064;	;formula	C29H36N4O5S
chebi:89009				PC(16:0/P-16:0)		C(C(COC(CCCCCCCCCCCCCCC)=O)O/C=C\\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	GPCho(16:0/16:0)	Phosphatidylcholine(16:0/16:0)	KEVGQWGZKKFGDC-JCUPVDEDSA-N	PC(16:0/16:0)	Lecithin	[2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-(hexadecanoyloxy)propyl phosphonato}oxy)ethyl]trimethylazanium	PC aa C32:0	718.041	GPCho(32:0)	PC(32:0)	Phosphatidylcholine(32:0)	InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-39(38-48-49(43,44)47-36-34-41(3,4)5)37-46-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32,35,39H,6-31,33-34,36-38H2,1-5H3/b35-32-	1-Palmitoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine	C40H80NO7P		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB07994;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C40H80NO7P;	;pmid	24023812
chebi:78418				(S)-oxamniquine		CC(C)NC[C@@H]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O	InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3/t12-/m0/s1	279.33480	XCGYUJZMCCFSRP-LBPRGKRZSA-N	(2S)-1,2,3,4-tetrahydro-2-{[(1-methylethyl)amino]methyl}-7-nitro-6-quinolinemethanol	C14H21N3O3	{(2S)-2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol		chebi:78416		pmid	2490562	2083150	7767464;	;formula	C14H21N3O3
chebi:104514				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		InChI=1S/C26H39N3O6/c1-6-24(30)29-14-17(2)23(33-5)15-28(4)26(32)21-8-7-20(13-22(21)35-16-18(29)3)27-25(31)19-9-11-34-12-10-19/h7-8,13,17-19,23H,6,9-12,14-16H2,1-5H3,(H,27,31)/t17-,18-,23+/m1/s1	CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@H]1C)C)OC)C	489.605	C26H39N3O6	MDHLDPDUZLKUJE-PNCHPQGNSA-N		chebi:24995		lincs	LSM-15878;	;formula	C26H39N3O6
chebi:79376				ibho#26		(3R)-15-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxypentadecanoic acid	547.68020	3R-hydroxy-15-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-pentadecanoic acid	HVABDZVINXGTFF-PSEFKOPQSA-N	C30H45NO8	C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12	InChI=1S/C30H45NO8/c1-21-27(39-29(36)24-20-31-25-16-12-11-15-23(24)25)19-26(33)30(38-21)37-17-13-9-7-5-3-2-4-6-8-10-14-22(32)18-28(34)35/h11-12,15-16,20-22,26-27,30-33H,2-10,13-14,17-19H2,1H3,(H,34,35)/t21-,22+,26+,27+,30+/m0/s1		chebi:79024	chebi:61355	chebi:25384		cas	1355683-49-6;	;smid	ibho%2326;	;pmid	22239548;	;formula	C30H45NO8;	;reaxys	22233529
chebi:102868				N-[(2S,4aS,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-methoxybenzamide		InChI=1S/C28H33N3O6/c1-31-23-11-10-21(14-26(32)29-15-17-3-4-17)37-25(23)16-36-24-12-7-19(13-22(24)28(31)34)30-27(33)18-5-8-20(35-2)9-6-18/h5-9,12-13,17,21,23,25H,3-4,10-11,14-16H2,1-2H3,(H,29,32)(H,30,33)/t21-,23-,25+/m0/s1	C28H33N3O6	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)OC)CC(=O)NCC5CC5	IGRBOWQNYYEHHT-UMXIMWEHSA-N	507.579		chebi:22702		lincs	LSM-14214;	;formula	C28H33N3O6
chebi:13488				UDP-D-galacturonic acid		uridine 5'-[3-(D-galacturonosyl) dihydrogen diphosphate]	C15H22N2O18P2		chebi:17297		formula	C15H22N2O18P2
chebi:75155				1-(alk-1-enyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-(alk-1-enyl)-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphoethanolamine zwitterion	1-(alk-1-enyl)-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphoethanolamine	1-alkenyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion	1-(alk-1-enyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](COC=C[*])COP([O-])(=O)OCC[NH3+]	1-(alk-1-enyl)-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-3-sn-phosphatidylethanolamine zwitterion	C27H45NO7PR		chebi:60260		formula	C27H45NO7PR
chebi:7459				naloxone		InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1	naloxona	naloxonum	UZHSEJADLWPNLE-GRGSLBFTSA-N	C19H21NO4	1-N-Allyl-14-hydroxynordihydromorphinone	Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC=C	3,14-dihydroxy-17-(prop-2-en-1-yl)-4,5alpha-epoxymorphinan-6-one	naloxone	(-)-naloxone	17-allyl-3,14-dihydroxy-4,5alpha-epoxymorphinan-6-one	327.37430		chebi:26878		wikipedia	Naloxone;	;cas	465-65-6;	;lincs	LSM-3504;	;kegg	C07252	D08249;	;hmdb	HMDB15314;	;formula	C19H21NO4;	;drugbank	DB01183;	;beilstein	1089071;	;patent	US3254088	GB939287;	;pmid	26634308	26469689	25468814	24868924	17023477	26604818;	;reaxys	1089071
chebi:68083				cerevisterol		CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ARXHRTZAVQOQEU-BRVLHLJYSA-N	C28H46O3	InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29-31H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,25+,26+,27+,28-/m0/s1	(22E)-ergosta-7,22-diene-3beta,5alpha,6beta-triol	430.66300		chebi:36836		cas	516-37-0;	;pmid	21043476	21428374;	;formula	C28H46O3;	;reaxys	3224240
chebi:52695				calcium green 1		InChI=1S/C43H33Cl2N3O16.6K/c44-27-13-25-34(15-31(27)49)63-35-16-32(50)28(45)14-26(35)43(25)24-7-5-21(11-23(24)42(60)64-43)41(59)46-22-6-8-30(48(19-39(55)56)20-40(57)58)36(12-22)62-10-9-61-33-4-2-1-3-29(33)47(17-37(51)52)18-38(53)54;;;;;;/h1-8,11-16,49-50H,9-10,17-20H2,(H,46,59)(H,51,52)(H,53,54)(H,55,56)(H,57,58);;;;;;/q;6*+1/p-6	AMKVJCBQCWSOLQ-UHFFFAOYSA-H	[K+].[K+].[K+].[K+].[K+].[K+].[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O	C43H27Cl2K6N3O16	1147.18100	hexapotassium [{2-[2-(2-[bis(carboxylatomethyl)amino]-5-{[(2',7'-dichloro-3',6'-dioxido-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbonyl]amino}phenoxy)ethoxy]phenyl}(carboxylatomethyl)amino]acetate				beilstein	8536097;	;formula	C43H27Cl2K6N3O16
chebi:44377				(2R,3S,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol		163.17176	(2R,3S,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol	[H]OC([H])([H])[C@@]1([H])C([H])([H])N([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]	(2R,3S,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-2,3,4-TRIOL	C6H13NO4	BHOYFRIRWXBNHP-ARQDHWQXSA-N	InChI=1S/C6H13NO4/c8-2-3-1-7-6(11)5(10)4(3)9/h3-11H,1-2H2/t3-,4-,5+,6-/m1/s1				pdbechem	NOY;	;formula	C6H13NO4
chebi:75052				3-dehydro-D-glucose-6-phosphate(2-)		3-dehydro-D-glucose 6-phosphate	6-O-phosphonato-D-ribo-hexopyranos-3-ulose	256.10400	OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H]1O	C6H9O9P	InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-3,5-7,9-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,5-,6?/m1/s1	3-keto-D-glucose-6-phosphate(2-)	XTCSSQUVVLDALS-KCLVSGOISA-L				metacyc	3-oxo-D-glucose-6-phosphate;	;formula	C6H9O9P;	;pmid	23586652
chebi:62907				ethyl-ITP		monoethyl uridine-triphosphate	gamma-ethyl inosine triphosphate	CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc[nH]c2=O	ethyl inosine triphosphate	gamma-monoethyl inosine triphosphate	536.21890	InChI=1S/C12H19N4O14P3/c1-2-26-31(20,21)29-33(24,25)30-32(22,23)27-3-6-8(17)9(18)12(28-6)16-5-15-7-10(16)13-4-14-11(7)19/h4-6,8-9,12,17-18H,2-3H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H,13,14,19)/t6-,8-,9-,12-/m1/s1	C12H19N4O14P3	inosine 5'-(P(3)-ethyl trihydrogen triphosphate)	SNWFDFGDCIOJBQ-WOUKDFQISA-N				pmid	7753173;	;formula	C12H19N4O14P3
chebi:38146				trans-4a,8a-dihydronaphthalene		[H][C@@]12C=CC=C[C@@]1([H])C=CC=C2	C10H10	trans-4a,8a-dihydronaphthalene	(4ar,8ar)-4a,8a-dihydronaphthalene	VWKKDGVKAXUQEB-MGCOHNPYSA-N	130.18640	InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-10H/t9-,10-		chebi:38144		beilstein	2203620;	;formula	C10H10
chebi:68388				methyl spongoate		428.64720	methyl (5alpha)-3-oxocholest-1-en-21-oate	LTTLIRHGLXHJJP-CNMDJWEVSA-N	C28H44O3	InChI=1S/C28H44O3/c1-18(2)7-6-8-22(26(30)31-5)24-12-11-23-21-10-9-19-17-20(29)13-15-27(19,3)25(21)14-16-28(23,24)4/h13,15,18-19,21-25H,6-12,14,16-17H2,1-5H3/t19-,21-,22+,23-,24+,25-,27-,28-/m0/s1	[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@H](CCCC(C)C)C(=O)OC)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)C2	cholest-1-en-3-on-20(R)-oic acid methyl ester		chebi:20156		reaxys	11040719;	;formula	C28H44O3;	;pmid	21192715
chebi:10032				Warburganal		CC1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@]2(O)C=O	Warburganal	250.334	InChI=1S/C15H22O3/c1-13(2)7-4-8-14(3)12(13)6-5-11(9-16)15(14,18)10-17/h5,9-10,12,18H,4,6-8H2,1-3H3/t12-,14-,15+/m0/s1	QGMWDUUHVVLHNP-AEGPPILISA-N	C15H22O3		chebi:26878		cas	62994-47-2;	;kegg	C09748;	;knapsack	C00003202;	;formula	C15H22O3
chebi:124602				N-[[(2S,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methyl-2-thiophenesulfonamide		CETUQOSYEZIMNW-GQIGUUNPSA-N	C22H31N3O5S2	InChI=1S/C22H31N3O5S2/c1-15-12-25(16(2)14-26)22(27)18-11-17(23(3)4)8-9-19(18)30-20(15)13-24(5)32(28,29)21-7-6-10-31-21/h6-11,15-16,20,26H,12-14H2,1-5H3/t15-,16+,20-/m1/s1	481.632	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CS3)[C@@H](C)CO		chebi:23665		lincs	LSM-36044;	;formula	C22H31N3O5S2
chebi:78129				fatty acid anion 26:0		fatty acid 26:0	C26H51O2	395.68190	[O-]C([*])=O		chebi:58953		formula	C26H51O2
chebi:114008				N-[[(2S,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO	C27H40N4O4	IGZSDNHYZBOXGY-MZLICYQSSA-N	484.632	InChI=1S/C27H40N4O4/c1-19-15-31(20(2)18-32)27(34)23-13-22(12-8-11-21-9-6-7-10-21)14-28-26(23)35-24(19)16-30(5)25(33)17-29(3)4/h13-14,19-21,24,32H,6-7,9-11,15-18H2,1-5H3/t19-,20-,24+/m0/s1				lincs	LSM-25440;	;formula	C27H40N4O4
chebi:97483				methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetate		InChI=1S/C17H19F3N2O5/c1-26-15(24)8-12-6-7-13(14(9-23)27-12)22-16(25)21-11-4-2-10(3-5-11)17(18,19)20/h2-7,12-14,23H,8-9H2,1H3,(H2,21,22,25)/t12-,13+,14-/m1/s1	388.339	COC(=O)C[C@H]1C=C[C@@H]([C@H](O1)CO)NC(=O)NC2=CC=C(C=C2)C(F)(F)F	PYGNPVIZRZQEAZ-HZSPNIEDSA-N	C17H19F3N2O5				lincs	LSM-8862;	;formula	C17H19F3N2O5
chebi:112776				2-chloro-N-[(5-chloro-2-thiophenyl)methyl]-N-methylacetamide		CN(CC1=CC=C(S1)Cl)C(=O)CCl	C8H9Cl2NOS	XTMBJEKDTRNUDZ-UHFFFAOYSA-N	InChI=1S/C8H9Cl2NOS/c1-11(8(12)4-9)5-6-2-3-7(10)13-6/h2-3H,4-5H2,1H3	238.135				lincs	LSM-24186;	;formula	C8H9Cl2NOS
chebi:65168				Ins-1-P-Cer(t18:0/2,3-OH-26:0)(1-)		C50H99NO14P	BUJDESZERWRJFC-RRLAHACXSA-M	InChI=1S/C50H100NO14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(53)43(55)50(61)51-39(38-64-66(62,63)65-49-47(59)45(57)44(56)46(58)48(49)60)42(54)40(52)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-49,52-60H,3-38H2,1-2H3,(H,51,61)(H,62,63)/p-1/t39-,40-,41+,42-,43-,44-,45-,46+,47+,48+,49-/m0/s1	969.29310	(2S,3S,4S)-2-{[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino}-3,4-dihydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC		chebi:64993		formula	C50H99NO14P
chebi:119457				LSM-30906		LMVCYSKFVOVAPA-ZYLNGJIFSA-N	InChI=1S/C27H37N3O4/c1-18(2)28-27(33)29(5)15-25-19(3)14-30(20(4)16-31)26(32)24-13-9-8-12-23(24)22-11-7-6-10-21(22)17-34-25/h6-13,18-20,25,31H,14-17H2,1-5H3,(H,28,33)/t19-,20-,25+/m0/s1	467.601	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	C27H37N3O4				lincs	LSM-30906;	;formula	C27H37N3O4
chebi:97623				1-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C	C22H36N4O4	InChI=1S/C22H36N4O4/c1-14(2)23-22(28)24-17-8-9-18-19(10-17)30-13-16(4)25(5)11-15(3)20(29-7)12-26(6)21(18)27/h8-10,14-16,20H,11-13H2,1-7H3,(H2,23,24,28)/t15-,16+,20+/m0/s1	AADVJQLQUVDEBP-RZQQEMMASA-N	420.546		chebi:24995		lincs	LSM-9002;	;formula	C22H36N4O4
chebi:44535				(4S)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione		HFHZKZSRXITVMK-KRWDZBQOSA-N	4-BUTYL-1-(4-HYDROXYPHENYL)-2-PHENYLPYRAZOLIDINE-3,5-DIONE	InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3/t17-/m0/s1	(4S)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione	C19H20N2O3	324.37378	[H]Oc1c([H])c([H])c(c([H])c1[H])N1N(c2c([H])c([H])c([H])c([H])c2[H])C(=O)[C@@]([H])(C1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]				pdbechem	OPB;	;formula	C19H20N2O3
chebi:77070				1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one		InChI=1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3	C17H25NO	CCc1ccc(cc1)C(=O)C(C)CN1CCCCC1	259.38650	1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one	SQUNAWUMZGQQJD-UHFFFAOYSA-N		chebi:76224		formula	C17H25NO
chebi:94182				2-[4-[3-[2-[(4-methoxycarbonylphenyl)methoxy]phenyl]-1-oxoprop-2-enyl]phenoxy]acetic acid		446.450	C26H22O7	COC(=O)C1=CC=C(C=C1)COC2=CC=CC=C2C=CC(=O)C3=CC=C(C=C3)OCC(=O)O	ILGKLUQMYOATNU-UHFFFAOYSA-N	InChI=1S/C26H22O7/c1-31-26(30)21-8-6-18(7-9-21)16-33-24-5-3-2-4-20(24)12-15-23(27)19-10-13-22(14-11-19)32-17-25(28)29/h2-15H,16-17H2,1H3,(H,28,29)		chebi:23086		lincs	LSM-4802;	;formula	C26H22O7
chebi:103591				1-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C	C27H46N4O5	YWYDVFGOYOJBGO-NAZDKBRTSA-N	506.679	InChI=1S/C27H46N4O5/c1-18(2)28-27(34)29-22-11-12-24-23(14-22)26(33)31(20(4)17-32)15-19(3)25(16-30(6)7)35-13-9-8-10-21(5)36-24/h11-12,14,18-21,25,32H,8-10,13,15-17H2,1-7H3,(H2,28,29,34)/t19-,20-,21+,25-/m1/s1		chebi:24995		lincs	LSM-14935;	;formula	C27H46N4O5
chebi:85704				diacylglycerol 38:5		diacylglycerol (38:5)	642.9915	C41H70O5	[*]OCC(CO[*])O[*]	DG(38:5)		chebi:18035		formula	C41H70O5
chebi:111576				(2S,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		493.563	InChI=1S/C26H34F3N3O3/c1-17-13-32(18(2)16-33)25(34)22-12-21(30(3)4)10-11-23(22)35-24(17)15-31(5)14-19-6-8-20(9-7-19)26(27,28)29/h6-12,17-18,24,33H,13-16H2,1-5H3/t17-,18-,24+/m0/s1	C26H34F3N3O3	MFZVISJYBZETPX-LLJLJFOGSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO				lincs	LSM-22990;	;formula	C26H34F3N3O3
chebi:131296				1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		C30H37N3O7S	InChI=1S/C30H37N3O7S/c1-20-17-33(21(2)19-34)41(36,37)29-14-13-22(25-11-6-7-12-26(25)39-5)15-27(29)40-28(20)18-32(3)30(35)31-23-9-8-10-24(16-23)38-4/h6-16,20-21,28,34H,17-19H2,1-5H3,(H,31,35)/t20-,21-,28+/m1/s1	ZMKYSZODYJXXSG-CJYOKPGZSA-N	583.698	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@H](C)CO				lincs	LSM-31119;	;formula	C30H37N3O7S
chebi:47871				mercaptopropanoic acid		sulfanylpropanoic acid	mercaptopropionic acid	C3H6O2S		chebi:33576		cas	30232-12-3;	;formula	C3H6O2S
chebi:116675				6-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-2-one		CC1=CC=C(C=C1)C(=O)CC2=NC3=C(C=CC(=C3)C)OC2=O	293.317	InChI=1S/C18H15NO3/c1-11-3-6-13(7-4-11)16(20)10-15-18(21)22-17-8-5-12(2)9-14(17)19-15/h3-9H,10H2,1-2H3	C18H15NO3	WUPHRUUYVWKJCW-UHFFFAOYSA-N		chebi:76224		lincs	LSM-28130;	;formula	C18H15NO3
chebi:18328		chebi:11321	chebi:751	chebi:19148		13-hydroxylupanine		C15H24N2O2	(2S,7R,7aR,14R,14aR)-2-hydroxydodecahydro-2H,11H-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocin-11-one	13-Hydroxylupinine	JVYKIBAJVKEZSQ-RKQHYHRCSA-N	InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12+,13-,14-/m1/s1	13-Hydroxylupanine	264.36334	[H][C@]12CCCC(=O)N1C[C@H]1C[C@@H]2CN2CC[C@H](O)C[C@]12[H]	(+)-13alpha-Hydroxylupanine	13alpha-hydroxyspartein-2-one				cas	15358-48-2;	;kegg	C02621;	;knapsack	C00002221;	;formula	C15H24N2O2
chebi:120877				4-cyano-N-[4-thiophen-2-yl-5-(2,2,2-trifluoro-1-oxoethyl)-2-thiazolyl]benzamide		C17H8F3N3O2S2	InChI=1S/C17H8F3N3O2S2/c18-17(19,20)14(24)13-12(11-2-1-7-26-11)22-16(27-13)23-15(25)10-5-3-9(8-21)4-6-10/h1-7H,(H,22,23,25)	407.392	XSTDPHXGYBXJLS-UHFFFAOYSA-N	C1=CSC(=C1)C2=C(SC(=N2)NC(=O)C3=CC=C(C=C3)C#N)C(=O)C(F)(F)F		chebi:22702		lincs	LSM-32320;	;formula	C17H8F3N3O2S2
chebi:107720				3-(2-furanyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole		InChI=1S/C12H12N2O3S2/c1-19(15,16)14-10(11-4-2-6-17-11)8-9(13-14)12-5-3-7-18-12/h2-7,10H,8H2,1H3	CS(=O)(=O)N1C(CC(=N1)C2=CC=CS2)C3=CC=CO3	MUYBWNBRPJJRMK-UHFFFAOYSA-N	C12H12N2O3S2	296.368				lincs	LSM-19099;	;formula	C12H12N2O3S2
chebi:50252				octacontaboron		octacontaboron	InChI=1S/B80/c1-2-5-11-7-3(1,61(1,2,5,7)11)9-10-4(1)8-12-6(2,62(1,2,4,8)12)16-15(5)25-29-19(11,65(5,11,15,25)29)23-13(7)21-17(9,63(3,7,9,13)21)27-28-18(10,67(9,10,17,27)28)22-14(8,64(4,8,10,18)22)24-20(12)30-26(16,66(6,12,16,20)30)36-35(25,70(15,16,25,26)36)45-39(29)43-33(23,71(19,23,29,39)43)41-31(21,68(13,21,23,33)41)37(27)47-48-38(28,73(27,28,37,47)48)32(22)42-34(24,69(14,22,24,32)42)44-40(30,72(20,24,30,34)44)46(36)56-55(45,76(35,36,45,46)56)57-51(43,77(39,43,45,55)57)49(41)53(47,74(31,37,41,47)49)59-54(48)50(42,75(32,38,42,48)54)52(44)58(56,78(40,44,46,52)56)60(57,59,79(49,51,53,57)59)80(50,52,54,58)59	boron buckyball	[B]1234[B]567[B]89%10[B]%11%12%13[B]%14%15%16[B]11([B]%17%18%19[B]%20%21%22[B]22%23[B]%24%25%26[B]%27%28%29[B]55([B]%30%31%32[B]88%33[B]%34%35%36[B]%37%38%39[B]%11%11([B]%40%41%42[B]%14%14%43[B]%44%45%46[B]%17%17([B]%47%48%49[B]%50%51%52[B]%20%20([B]%53%54%55[B]%24%24([B]%56%57%58[B]%27%27%59[B]%60%61%62[B]%30%30([B]%63%64%65[B]%34%34([B]%66%67%68[B]%37%37%69[B]%70%71%72[B]%40%40([B]%73%74%75[B]%44%44([B]%47%47%76[B]%77%78%79[B]%80%81%82[B]%50%50([B]%53%53%83[B]%84%85%86[B]%56%56([B]%87%88%89[B]%60%60([B]%63%63%90[B]%91%92%93[B]%66%66([B]%94%95%96[B]%70%70([B]%73%73%97[B]%77%77([B]%98%99%100[B]%80%80%101[B]%84%84([B]%87%87%102[B]%91%91([B]%94%98([B]%95%70%73%77%99)[B]%100%80%84%87%91)[B]%88%60%63%92%102)[B]%81%50%53%85%101)[B]%74%44%47%78%97)[B]%67%37%71%66%96)[B]%64%34%68%90%93)[B]%57%27%61%56%89)[B]%54%24%58%83%86)[B]%48%51%76%79%82)[B]%41%14%45%40%75)[B]%38%11%42%69%72)[B]%318%35%30%65)[B]%285%32%59%62)[B]%212%25%20%55)[B]%18%22%17%49%52)[B]%151%19%43%46)[B]9%12%33%36%39)[B]36%23%26%29)[B]47%10%13%16	864.88000	QJOUINPVAACZEN-UHFFFAOYSA-N	B80				gmelin	2634968;	;formula	B80
chebi:100535				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone		481.607	InChI=1S/C23H35N3O6S/c1-17-5-3-4-6-22(17)33(29,30)26-14-18(27)15-31-16-21-20(26)8-7-19(32-21)13-23(28)25-11-9-24(2)10-12-25/h3-6,18-21,27H,7-16H2,1-2H3/t18-,19+,20-,21+/m1/s1	AEYAMMVRWLJFNH-MHTWAQMVSA-N	CC1=CC=CC=C1S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)N4CCN(CC4)C)O	C23H35N3O6S		chebi:35358		lincs	LSM-11909;	;formula	C23H35N3O6S
chebi:65082				5''-phosphoribostamycin(2+)		YSYVVCNYHFEBSE-VVPCINPTSA-P	536.46840	C17H37N4O13P	5''-phosphovistamycin(2+)	(1R,2R,3S,4R,6S)-4,6-diammonio-3-hydroxy-2-[(5-O-phosphonato-beta-D-ribofuranosyl)oxy]cyclohexyl 2,6-diammonio-2,6-dideoxy-alpha-D-glucopyranoside	InChI=1S/C17H35N4O13P/c18-2-6-10(23)12(25)8(21)16(31-6)33-14-5(20)1-4(19)9(22)15(14)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,22-26H,1-3,18-21H2,(H2,27,28,29)/p+2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1	5''-phosphoribostamycin	[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O				formula	C17H37N4O13P
chebi:73373				cobalt(II)-factor III		{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13,15-trimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt	Cobalt-factor III	RQHZZQLPDALGEQ-CYGMIEPJSA-L	C43H46CoN4O16	933.77570	InChI=1S/C43H48N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h14-16,24-25H,4-13,17-18H2,1-3H3,(H10,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-2/t24-,25-,42+,43+;/m1./s1	CC1=C2[N+]3=C(C=C4N5C(=CC6=[N+]7C(=Cc8c(CCC(O)=O)c(CC(O)=O)c1n8[Co--]357)C(CCC(O)=O)=C6CC(O)=O)[C@@H](CCC(O)=O)[C@]4(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O		chebi:33906		kegg	C17401;	;pmid	16042604	23155054;	;formula	C43H46CoN4O16
chebi:15940		chebi:7559	chebi:44319	chebi:25538		nicotinic acid		C6H5NO2	acido nicotinico	PP factor	vitamin B3	InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)	beta-pyridinecarboxylic acid	pyridine-beta-carboxylic acid	nicotinic acid	m-pyridinecarboxylic acid	PVNIIMVLHYAWGP-UHFFFAOYSA-N	3-Pyridylcarboxylic acid	acide nicotinique	OC(=O)c1cccnc1	3-carboxypyridine	Nikotinsaeure	Nicotinic acid	pyridine-3-carboxylic acid	123.10944	3-Pyridinecarboxylic acid	Niacin	NICOTINIC ACID	pellagra preventive factor	anti-pellagra vitamin	acidum nicotinicum	P.P. factor		chebi:26420		wikipedia	Niacin;	;lincs	LSM-4676;	;kegg	D00049	C00253;	;formula	C6H5NO2;	;cas	59-67-6;	;metacyc	NIACINE;	;knapsack	C00000208;	;pmid	19779335	22155410	24975217	18996527	18993152	24848081	20979384	15183629	22366213	19369827	24568240	16400392	22116693	18037924	12789870	22458880	22770225	24675661	25241762	16172771	16767301	16449845	22229411	16018787	15205990	15037193	21632263	15311728	19592242	15627518	12563315	16945375	25040591	16877271	19678716	4259917	25429652;	;beilstein	109591;	;pdbechem	NIO;	;hmdb	HMDB01488;	;gmelin	3340;	;drugbank	DB00627;	;reaxys	109591
chebi:91084				beta-aminopropionitrile hemifumarate		beta-Aminopropionitrile, fumarate	C10H16N4O4	256.259	C(\\C(O)=O)=C/C(O)=O.C(CC#N)N.C(CC#N)N	bis(2-cyanoethan-1-aminium) (2E)-but-2-enedioate	Di-beta-aminopropionitrile fumarate	InChI=1S/C4H4O4.2C3H6N2/c5-3(6)1-2-4(7)8;2*4-2-1-3-5/h1-2H,(H,5,6)(H,7,8);2*1-2,4H2/b2-1+;;	BAPN fumarate	Bis(3-aminopropionitrile) fumarate	2-cyanoethylamine hemifumarate	NYMXYZMHOZAPHQ-SEPHDYHBSA-N				wikipedia	Aminopropionitrile;	;cas	2079-89-2;	;pmid	3460538	6544776	3231897	6959999	3619271	6151163	7297098	8590090	2934220	7372099	2264079	6705893	6253968	6617824	3629446;	;formula	C10H16N4O4;	;reaxys	3573532
chebi:91347				4-[4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1-imidazolyl]-1-cyclohexanol		COC1=NC=CC(=N1)C2=C(N=CN2C3CCC(CC3)O)C4=CC=C(C=C4)F	368.405	ZQUSFAUAYSEREK-UHFFFAOYSA-N	InChI=1S/C20H21FN4O2/c1-27-20-22-11-10-17(24-20)19-18(13-2-4-14(21)5-3-13)23-12-25(19)15-6-8-16(26)9-7-15/h2-5,10-12,15-16,26H,6-9H2,1H3	C20H21FN4O2				lincs	LSM-1036;	;formula	C20H21FN4O2
chebi:125522				N-(2-aminophenyl)-2-pyrazinecarboxamide		C11H10N4O	214.224	C1=CC=C(C(=C1)N)NC(=O)C2=NC=CN=C2	InChI=1S/C11H10N4O/c12-8-3-1-2-4-9(8)15-11(16)10-7-13-5-6-14-10/h1-7H,12H2,(H,15,16)	LMWPVSNHKACEKW-UHFFFAOYSA-N				lincs	LSM-37032;	;formula	C11H10N4O
chebi:81543				Tributyltin oxide		TBTO	APQHKWPGGHMYKJ-UHFFFAOYSA-N	InChI=1S/6C4H9.O.2Sn/c6*1-3-4-2;;;/h6*1,3-4H2,2H3;;;	C24H54OSn2	CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC	596.10500				cas	56-35-9;	;kegg	C18149;	;formula	C24H54OSn2
chebi:110328				2-[(1S,3R,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		C28H35N3O6	InChI=1S/C28H35N3O6/c1-35-20-9-6-17(7-10-20)15-29-26(33)14-21-13-23-22-12-19(31-28(34)30-18-4-2-3-5-18)8-11-24(22)37-27(23)25(16-32)36-21/h6-12,18,21,23,25,27,32H,2-5,13-16H2,1H3,(H,29,33)(H2,30,31,34)/t21-,23+,25+,27-/m1/s1	WDVMFXWGGYMVKP-WFHOOFKDSA-N	509.595	COC1=CC=C(C=C1)CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5				lincs	LSM-21777;	;formula	C28H35N3O6
chebi:52050				(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA		[H][C@@](C)(CC[C@@H](O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C	C48H80N7O21P3S	1216.16900	(24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA	InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	PXHZOQNODUPJKC-MTLGCJAASA-N		chebi:27458		kegg	C15614;	;formula	C48H80N7O21P3S
chebi:36099				neoflavan		4-phenylchromane	210.27106	PFEQKJXHQOTTKE-UHFFFAOYSA-N	3,4-dihydro-4-phenyl-2H-1-benzopyran	neoflavan	C1CC(c2ccccc2)c2ccccc2O1	InChI=1S/C15H14O/c1-2-6-12(7-3-1)13-10-11-16-15-9-5-4-8-14(13)15/h1-9,13H,10-11H2	C15H14O				beilstein	154168;	;wikipedia	Neoflavan;	;reaxys	154168;	;formula	C15H14O
chebi:50674				chitobioses		C12H24N2O9	2-amino-4-O-(2-amino-2-deoxy-beta-D-glucosyl)-2-deoxy-D-glucose				formula	C12H24N2O9
chebi:17892		chebi:21381	chebi:6294	chebi:13162		L-rhamnulose 1-phosphate		6-deoxy-1-O-phosphono-L-fructose	L-Rhamnulose 1-phosphate	C[C@H](O)[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O	InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/t3-,5-,6-/m0/s1	6-deoxy-L-fructose 1-(dihydrogen phosphate)	Rhamnulose 1-phosphate	KNYGWWDTPGSEPD-FUTKDDECSA-N	C6H13O8P	244.13640				beilstein	6143004;	;kegg	C01131;	;formula	C6H13O8P;	;cas	444-09-7;	;pmid	17645352	1092965	22735612	4975916	14339000	8774862	5339367	4208690;	;knapsack	C00019653
chebi:113817				1-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)C)[C@@H](C)CO	SSJJWSMGDNAKCS-FIKGOQFSSA-N	440.536	InChI=1S/C24H32N4O4/c1-16-13-28(17(2)15-29)23(30)19-11-8-12-20(22(19)32-21(16)14-27(3)4)26-24(31)25-18-9-6-5-7-10-18/h5-12,16-17,21,29H,13-15H2,1-4H3,(H2,25,26,31)/t16-,17-,21-/m0/s1	C24H32N4O4				lincs	LSM-25249;	;formula	C24H32N4O4
chebi:4047				L-cysteinylglycine		N[C@@H](CS)C(=O)NCC(O)=O	Cysteinylglycine	CG	L-Cysteinylglycine	Cys-Gly	ZUKPVRWZDMRIEO-VKHMYHEASA-N	178.21058	L-cysteinylglycine	InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1	N-L-cysteinylglycine	C5H10N2O3S		chebi:46761		beilstein	1724689;	;kegg	C01419;	;ecmdb	ECMDB00078;	;hmdb	HMDB00078;	;formula	C5H10N2O3S;	;gmelin	83158;	;cas	19246-18-5;	;metacyc	CYS-GLY;	;reaxys	1724689;	;ymdb	YMDB00690;	;pmid	7492739	24500895
chebi:28204		chebi:20382	chebi:1846		4-hydroxy-4-methyl-2-oxoadipic acid		InChI=1S/C7H10O6/c1-7(13,3-5(9)10)2-4(8)6(11)12/h13H,2-3H2,1H3,(H,9,10)(H,11,12)	VSMPEEWSBJTSLD-UHFFFAOYSA-N	CC(O)(CC(O)=O)CC(=O)C(O)=O	C7H10O6	4-Hydroxy-4-methyl-2-oxoadipate	190.151	4-hydroxy-4-methyl-2-oxoadipate		chebi:36145		kegg	C04049;	;formula	C7H10O6
chebi:8163				phosphoramide mustard		221.02200	Phosphoramide mustard	C4H11Cl2N2O2P	RJXQSIKBGKVNRT-UHFFFAOYSA-N	phosphamide mustard	InChI=1S/C4H11Cl2N2O2P/c5-1-3-8(4-2-6)11(7,9)10/h1-4H2,(H3,7,9,10)	Friedman acid	N,N-bis(2-chloroethyl)phosphorodiamidic acid	phosphorodiamidic mustard	NP(O)(=O)N(CCCl)CCCl	Phosphamide mustard				cas	10159-53-2;	;kegg	C07647;	;formula	C4H11Cl2N2O2P
chebi:15035				retinal		retinal	C20H28O	284.43572	[H]C(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C	NCYCYZXNIZJOKI-UHFFFAOYSA-N	InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3	3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal		chebi:51688	chebi:26534		reaxys	2055098;	;formula	C20H28O;	;metacyc	Retinals
chebi:124701				N-[[(2S,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methyl-2-thiophenesulfonamide		C23H33N3O5S2	AXGDQZYYEHOPOR-CBGDNZLLSA-N	InChI=1S/C23H33N3O5S2/c1-16-13-26(17(2)15-27)22(28)12-18-11-19(24(3)4)8-9-20(18)31-21(16)14-25(5)33(29,30)23-7-6-10-32-23/h6-11,16-17,21,27H,12-15H2,1-5H3/t16-,17-,21-/m1/s1	495.658	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CS3)[C@H](C)CO		chebi:23665		lincs	LSM-36143;	;formula	C23H33N3O5S2
chebi:77921				21-deoxyconcanamycin A		XCZVWWKOXCRUSR-WKCHOFOOSA-N	850.08660	(1R,5R)-1,5-anhydro-3-O-(4-O-carbamoyl-2,6-dideoxy-beta-D-arabino-hexopyranosyl)-2,4-dideoxy-5-{(2S,3S,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl}-2-methyl-1-[(1E)-prop-1-en-1-yl]-D-threo-pentitol	CC[C@H]1[C@@H](O)[C@H](C)C\\C(C)=C\\C=C\\[C@H](OC)[C@H](OC(=O)\\C(OC)=C\\C(\\C)=C\\[C@@H](C)[C@H]1O)[C@@H](C)[C@@H](O)[C@H](C)[C@H]1C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@H](O1)\\C=C\\C	C46H75NO13	InChI=1S/C46H75NO13/c1-13-16-34-28(7)36(58-39-22-33(48)44(31(10)56-39)60-46(47)53)23-37(57-34)29(8)42(51)30(9)43-35(54-11)18-15-17-24(3)19-26(5)40(49)32(14-2)41(50)27(6)20-25(4)21-38(55-12)45(52)59-43/h13,15-18,20-21,26-37,39-44,48-51H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,38-21-/t26-,27-,28-,29-,30+,31-,32+,33-,34-,35+,36-,37-,39+,40+,41-,42+,43-,44-/m1/s1		chebi:23003	chebi:25105	chebi:47985		patent	US5610178;	;pmid	11258892;	;formula	C46H75NO13;	;reaxys	9112049
chebi:66028				5-hydroxy-2-(1'-hydroxyethyl)naphtho[2,3-b]furan-4,9-dione		XJGFVZBTNKODFQ-LURJTMIESA-N	5-hydroxy-2-(1-hydroxyethyl)benzo[f][1]benzofuran-4,9-dione	C[C@H](O)c1cc2C(=O)c3c(O)cccc3C(=O)c2o1	(-)-5-hydroxy-2-(1'-hydroxyethyl)naphtho[2,3-b]furan-4,9-dione	5-hydroxy-2-[(1S)-1-hydroxyethyl]naphtho[2,3-b]furan-4,9-dione	C14H10O5	InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)11-7(3-2-4-9(11)16)13(18)14(8)19-10/h2-6,15-16H,1H3/t6-/m0/s1	258.22620		chebi:25830	chebi:35681		cas	123297-90-5;	;reaxys	5381025;	;formula	C14H10O5;	;pmid	17950604
chebi:115945				N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		NQTWUKGAHCTDGB-YDHSSHFGSA-N	504.620	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)CN3CCOCC3)C)OC)C	C26H40N4O6	InChI=1S/C26H40N4O6/c1-6-24(31)27-20-7-8-21-22(13-20)36-17-19(3)30(25(32)16-29-9-11-35-12-10-29)14-18(2)23(34-5)15-28(4)26(21)33/h7-8,13,18-19,23H,6,9-12,14-17H2,1-5H3,(H,27,31)/t18-,19-,23-/m0/s1		chebi:24995		lincs	LSM-27402;	;formula	C26H40N4O6
chebi:88944				DG(20:1(11Z)/14:0/0:0)		Diacylglycerol	(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (11Z)-icos-11-enoate	Diglyceride	Diacylglycerol(20:1/14:0)	Diacylglycerol(34:1)	DG(20:1/14:0)	InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-21-14-12-10-8-6-4-2/h16-17,35,38H,3-15,18-34H2,1-2H3/b17-16-/t35-/m0/s1	DG(20:1w9/14:0)	Diacylglycerol(20:1n9/14:0)	JXTPSPISHXPXCW-CEJFXXFTSA-N	DG(34:1)	DAG(20:1/14:0)	DG(20:1n9/14:0)	DAG(20:1n9/14:0)	594.950	O(C[C@](CO)(OC(CCCCCCCCCCCCC)=O)[H])C(CCCCCCCCC/C=C\\CCCCCCCC)=O	DAG(20:1w9/14:0)	C37H70O5	1-Eicosenoyl-2-myristoyl-sn-glycerol	DAG(34:1)	Diacylglycerol(20:1w9/14:0)		chebi:18035		hmdb	HMDB07385;	;pmid	20671299;	;formula	C37H70O5
chebi:88129				(2R)-2-[(1R)-1-hydroxy-20-\{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl\}icosyl]hexacosanoic acid		C82 alpha-mycolic acid (C56/C26)	(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid	C82H160O3	InChI=1S/C82H160O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-30-34-38-42-46-54-60-66-72-80(82(84)85)81(83)73-67-61-55-47-43-39-35-31-27-29-33-37-41-45-51-57-63-69-77-75-79(77)71-65-59-53-49-48-52-58-64-70-78-74-76(78)68-62-56-50-44-40-36-32-28-22-20-18-16-14-12-10-8-6-4-2/h76-81,83H,3-75H2,1-2H3,(H,84,85)/t76?,77?,78?,79?,80-,81-/m1/s1	C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCCC	C82 alpha-mycolic acid (l=19, m=10, n=19, p=23)	1194.149	ZMMGYWGPGHSXNF-KBJIXYQNSA-N		chebi:24654	chebi:25438		pmid	97292;	;formula	C82H160O3
chebi:45007				[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl][3-(piperidin-4-yloxy)phenyl]methanone		[H]N([H])c1c(c([H])nn1-c1c([H])c([H])c(F)c([H])c1[H])C(=O)c1c([H])c([H])c([H])c(OC2([H])C([H])([H])C([H])([H])N([H])C([H])([H])C2([H])[H])c1[H]	[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl][3-(piperidin-4-yloxy)phenyl]methanone	380.41560	C21H21FN4O2	QKZZJXRGCHXIAI-UHFFFAOYSA-N	[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERIDIN-4-YLOXY)PHENYL]METHANONE	InChI=1S/C21H21FN4O2/c22-15-4-6-16(7-5-15)26-21(23)19(13-25-26)20(27)14-2-1-3-18(12-14)28-17-8-10-24-11-9-17/h1-7,12-13,17,24H,8-11,23H2				pdbechem	PQA;	;formula	C21H21FN4O2
chebi:65492				bidebiline C		C36H28N2O6	COc1cccc2c1c(c1NCCc3cc4OCOc4c2c13)-c1c2NCCc3cc4OCOc4c(c23)c2cccc(OC)c12	OJNKDUUHVWZPHM-UHFFFAOYSA-N	InChI=1S/C36H28N2O6/c1-39-21-7-3-5-19-27(21)31(33-25-17(9-11-37-33)13-23-35(29(19)25)43-15-41-23)32-28-20(6-4-8-22(28)40-2)30-26-18(10-12-38-34(26)32)14-24-36(30)44-16-42-24/h3-8,13-14,37-38H,9-12,15-16H2,1-2H3	bis-7,7'-dehydro-8,8'-dimethoxyanonaine	9,9'-dimethoxy-6,6',7,7'-tetrahydro-5H,5'H-8,8'-bi[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline	584.61730		chebi:35618		pmid	12762793;	;formula	C36H28N2O6;	;reaxys	9683084
chebi:119225				LSM-30674		InChI=1S/C34H40N4O5/c1-22-18-38(23(2)20-39)33(40)32-31(28-12-8-9-13-29(28)37(32)4)27-11-7-6-10-24(27)21-43-30(22)19-36(3)34(41)35-25-14-16-26(42-5)17-15-25/h6-17,22-23,30,39H,18-21H2,1-5H3,(H,35,41)/t22-,23+,30-/m1/s1	C34H40N4O5	VWHOEYJBVKWJDQ-DUELTEGESA-N	584.706	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-30674;	;formula	C34H40N4O5
chebi:94466				5,11-dihydroindolo[3,2-b]carbazole-12-carboxaldehyde		284.312	ZUDXFBWDXVNRKF-UHFFFAOYSA-N	C1=CC=C2C(=C1)C3=CC4=C(C5=CC=CC=C5N4)C(=C3N2)C=O	C19H12N2O	InChI=1S/C19H12N2O/c22-10-14-18-12-6-2-4-8-16(12)20-17(18)9-13-11-5-1-3-7-15(11)21-19(13)14/h1-10,20-21H				lincs	LSM-5198;	;formula	C19H12N2O
chebi:6656				Mallotochromene		InChI=1S/C24H26O8/c1-10-18(27)16(11(2)25)21(30)15(22(10)31-6)9-14-19(28)13-7-8-24(4,5)32-23(13)17(12(3)26)20(14)29/h7-8,27-30H,9H2,1-6H3	Mallotochromene	DIXWVWLWNGDQEC-UHFFFAOYSA-N	COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c(O)c2C=CC(C)(C)Oc2c(C(C)=O)c1O	442.459	C24H26O8				cas	98569-62-1;	;kegg	C09013;	;knapsack	C00002434;	;formula	C24H26O8
chebi:69683				5''-(2''''-Hydroxybenzyl)uvarinol		COc1c(Cc2cc(Cc3ccccc3O)ccc2O)c(O)c2C(=O)C[C@H](Oc2c1Cc1cc(Cc2ccccc2O)ccc1O)c1ccccc1	NFFWQCKTNXPKGV-FAIXQHPJSA-N	InChI=1S/C44H38O8/c1-51-43-33(23-31-21-26(15-17-37(31)47)19-29-11-5-7-13-35(29)45)42(50)41-39(49)25-40(28-9-3-2-4-10-28)52-44(41)34(43)24-32-22-27(16-18-38(32)48)20-30-12-6-8-14-36(30)46/h2-18,21-22,40,45-48,50H,19-20,23-25H2,1H3/t40-/m0/s1	694.76770	2'''-hydroxy-5''-benzylisouvarinol-B	C44H38O8				pmid	21973101;	;formula	C44H38O8
chebi:77592				monacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		OC[C@H](O)COP([O-])(=O)OC[C@@H](CO[*])O[*]	C6H12O8PR2		chebi:78210		formula	C6H12O8PR2
chebi:74101				N-acetylglycine-N-methylamide		FJMAXCRRCJSCIE-UHFFFAOYSA-N	N(2)-acetyl-N-methylglycinamide	130.14510	C5H10N2O2	InChI=1S/C5H10N2O2/c1-4(8)7-3-5(9)6-2/h3H2,1-2H3,(H,6,9)(H,7,8)	CNC(=O)CNC(C)=O		chebi:22475		kegg	C01483;	;pmid	5636885	6616012;	;formula	C5H10N2O2;	;reaxys	1759013
chebi:39772				N-(trans-4-\{(1S,2S)-2-amino-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-methyl-3-oxopropyl\}cyclohexyl)-N-methylacetamide		[H]N([H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])[C@]([H])(F)C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(N(C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]	327.43752	InChI=1S/C17H30FN3O2/c1-11(16(19)17(23)21-9-8-14(18)10-21)13-4-6-15(7-5-13)20(3)12(2)22/h11,13-16H,4-10,19H2,1-3H3/t11-,13-,14-,15-,16-/m0/s1	BZFQBRSDORUYAB-YDMUCJKGSA-N	N-(trans-4-{(1S,2S)-2-amino-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-methyl-3-oxopropyl}cyclohexyl)-N-methylacetamide	C17H30FN3O2	N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMIDE				pdbechem	277;	;formula	C17H30FN3O2
chebi:129784				4-[4-[(6S,7S,8S)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile		C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N	InChI=1S/C20H19N3O2/c21-9-13-1-3-14(4-2-13)15-5-7-16(8-6-15)20-17-10-22-11-19(25)23(17)18(20)12-24/h1-8,17-18,20,22,24H,10-12H2/t17-,18-,20+/m1/s1	OUKAGPBTRJAGIF-GGPKGHCWSA-N	333.385	C20H19N3O2		chebi:18379		lincs	LSM-41335;	;formula	C20H19N3O2
chebi:106938				1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C	590.754	C34H46N4O5	HBVPERRGRWZCML-PGEKDVIVSA-N	InChI=1S/C34H46N4O5/c1-23-20-38(24(2)22-39)33(40)29-19-27(35-34(41)36-30-15-10-13-26-12-6-7-14-28(26)30)16-17-31(29)43-25(3)11-8-9-18-42-32(23)21-37(4)5/h6-7,10,12-17,19,23-25,32,39H,8-9,11,18,20-22H2,1-5H3,(H2,35,36,41)/t23-,24-,25-,32-/m0/s1		chebi:24995		lincs	LSM-18292;	;formula	C34H46N4O5
chebi:106830				4,4,4-trifluoro-N-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-41(5,37)38)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)25(35)11-12-27(28,29)30/h9-10,14,18-20,24,31,34H,6-8,11-13,15-17H2,1-5H3/t18-,19-,20-,24+/m1/s1	609.701	C27H42F3N3O7S	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	LBVOXJOHMPITGR-FIXDAVPBSA-N		chebi:24995		lincs	LSM-18185;	;formula	C27H42F3N3O7S
chebi:117790				N-[[(3R,9R,10R)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	C35H50N4O6	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h13-18,20,24-27,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26-,32+/m1/s1	OQPYQZIBKYAWRE-ZYMMPZCLSA-N	622.796		chebi:24995		lincs	LSM-29239;	;formula	C35H50N4O6
chebi:42261				2'-O-[2-(1H-imidazol-1-yl)ethyl]-5-methyluridine 5'-(dihydrogen phosphate)		WIDKIMZIZVKQGR-HKUMRIAESA-N	InChI=1S/C15H21N4O9P/c1-9-6-19(15(22)17-13(9)21)14-12(26-5-4-18-3-2-16-8-18)11(20)10(28-14)7-27-29(23,24)25/h2-3,6,8,10-12,14,20H,4-5,7H2,1H3,(H,17,21,22)(H2,23,24,25)/t10-,11-,12-,14-/m1/s1	C15H21N4O9P	2'-O-[2-(1H-imidazol-1-yl)ethyl]-5-methyluridine 5'-(dihydrogen phosphate)	[H]O[C@]1([H])[C@]([H])(O[C@@]([H])(n2c([H])c(c(=O)n([H])c2=O)C([H])([H])[H])[C@]1([H])OC([H])([H])C([H])([H])n1c([H])nc([H])c1[H])C([H])([H])OP(=O)(O[H])O[H]	432.32256	((3R,4R,5R)-4-(2-(1H-IMIDAZOL-1-YL)ETHOXY)-3-HYDROXY-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE		chebi:39457	chebi:27232		pdbechem	EIT;	;formula	C15H21N4O9P
chebi:18509				(1R,2S)-1-amino-2-ethylcyclopropanecarboxylic acid		C6H11NO2	(1R,2S)-1-amino-2-ethylcyclopropanecarboxylic acid	InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6+/m0/s1	(+)-(1R,2S)-allocoronamic acid	RLHIWMRQDUCBDO-UJURSFKZSA-N	129.15700	CC[C@H]1C[C@]1(N)C(O)=O		chebi:19023		beilstein	4230555;	;formula	C6H11NO2
chebi:69663				Ligraminol A		402.48070	C23H30O6	FUFHSLKNBJRCDG-RUGJYQHNSA-N	COc1ccc(cc1OC)[C@H]1O[C@@H]([C@@H](C)[C@H]1C)c1cc(OC)c(OC)c(OC)c1	InChI=1S/C23H30O6/c1-13-14(2)22(16-11-19(26-5)23(28-7)20(12-16)27-6)29-21(13)15-8-9-17(24-3)18(10-15)25-4/h8-14,21-22H,1-7H3/t13-,14+,21+,22+/m1/s1				pmid	21936523;	;formula	C23H30O6
chebi:18508				(1R,2R)-1-amino-2-ethylcyclopropanecarboxylic acid		C6H11NO2	CC[C@@H]1C[C@]1(N)C(O)=O	RLHIWMRQDUCBDO-INEUFUBQSA-N	InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6-/m1/s1	(1R,2R)-1-amino-2-ethylcyclopropanecarboxylic acid	129.15700	(-)-(1R,2R)-coronamic acid		chebi:19023		beilstein	2935649;	;formula	C6H11NO2
chebi:87277				3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylic acid		CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)([C@@H]1CC3)C(O)=O	(3beta,4alpha,5alpha)-3-hydroxy-4-methylcholest-8-ene-4-carboxylic acid	InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h18-19,21-22,24-25,30H,7-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1	444.68960	C29H48O3	GLCDBDRQLZKKOJ-LJAIZBFVSA-N	4alpha-Carboxy-4beta-methyl-5alpha-cholesta-8-en-3beta-ol	4alpha-carboxy-4beta-methyl-5alpha-cholest-8-en-3beta-ol		chebi:35348		hmdb	HMDB12165;	;metacyc	CPD-8613;	;formula	C29H48O3
chebi:57653				2-deoxy-D-gluconate		2-deoxy-D-gluconate anion	179.148	2-deoxy-D-gluconate	PALQXFMLVVWXFD-KODRXGBYSA-M	C(=O)(C[C@@H](O)[C@H](O)[C@H](O)CO)[O-]	InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/p-1/t3-,4-,6+/m1/s1	(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate	C6H11O6		chebi:33721		formula	C6H11O6
chebi:96006				N-[[(4R,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide		C27H33FN2O5S	KAJKYFHMOFZFFV-MPCDZSKCSA-N	InChI=1S/C27H33FN2O5S/c1-18-15-30(19(2)17-31)36(33,34)26-13-10-22(20-6-4-5-7-20)14-24(26)35-25(18)16-29(3)27(32)21-8-11-23(28)12-9-21/h6,8-14,18-19,25,31H,4-5,7,15-17H2,1-3H3/t18-,19-,25-/m1/s1	516.627	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@H](C)CO				lincs	LSM-7385;	;formula	C27H33FN2O5S
chebi:29841				trihydridoarsenic(.1+)		[AsH3](.+)	LTKWZIUEGOOERX-UHFFFAOYSA-N	[H][As+]([H])[H]	arsaniumyl	InChI=1S/AsH3/h1H3/q+1	AsH3	AsH3+	trihydridoarsenic(.1+)	AsH3(.+)	77.94542				cas	127323-69-7;	;gmelin	600;	;formula	AsH3
chebi:102843				(2R,3R,3aS,9bS)-2-[3,4-dihydro-1H-isoquinolin-2-yl(oxo)methyl]-3-(hydroxymethyl)-1-methyl-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		YSTNLTHHZDJVRS-VHCQPULKSA-N	InChI=1S/C28H29N3O3/c1-29-25-22(16-31-24(25)12-11-21(27(31)33)19-8-3-2-4-9-19)23(17-32)26(29)28(34)30-14-13-18-7-5-6-10-20(18)15-30/h2-12,22-23,25-26,32H,13-17H2,1H3/t22-,23-,25+,26-/m1/s1	CN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC=CC=C4)[C@H]([C@@H]1C(=O)N5CCC6=CC=CC=C6C5)CO	C28H29N3O3	455.549				lincs	LSM-14189;	;formula	C28H29N3O3
chebi:109005				2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]thio]-N-[4-(4-morpholinylsulfonyl)phenyl]acetamide		InChI=1S/C21H23N5O4S3/c1-15-2-4-17(5-3-15)23-20-24-25-21(32-20)31-14-19(27)22-16-6-8-18(9-7-16)33(28,29)26-10-12-30-13-11-26/h2-9H,10-14H2,1H3,(H,22,27)(H,23,24)	FXWTTWSCXCWGPB-UHFFFAOYSA-N	C21H23N5O4S3	505.637	CC1=CC=C(C=C1)NC2=NN=C(S2)SCC(=O)NC3=CC=C(C=C3)S(=O)(=O)N4CCOCC4		chebi:35358		lincs	LSM-20403;	;formula	C21H23N5O4S3
chebi:15825		chebi:1594	chebi:11852		3-methylbut-2-enal		beta-Methylcrotonaldehyde	3-Methylcrotonaldehyde	3-Methylbut-2-enal	Senecialdehyde	3,3-Dimethyl-acrylaldehyde	Prenal	C5H8O	3-methyl-2-butenal	beta,beta-Dimethylacrolein	3-Methyl-2-butenal	CC(C)=CC=O	Senecioaldehyde	SEPQTYODOKLVSB-UHFFFAOYSA-N	InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3	3,3-Dimethylacrolein	84.11642	3-methylbut-2-enal		chebi:51688		beilstein	1734740;	;kegg	C07330	C15604;	;hmdb	HMDB12157;	;formula	C5H8O;	;cas	107-86-8;	;reaxys	1734740;	;pmid	8319634	24254865	1120289;	;metacyc	PRENAL
chebi:120851				4-ethoxy-N-[5-[[2-oxo-2-(2-oxolanylmethylamino)ethyl]thio]-1,3,4-thiadiazol-2-yl]benzamide		C18H22N4O4S2	CCOC1=CC=C(C=C1)C(=O)NC2=NN=C(S2)SCC(=O)NCC3CCCO3	CTYJCTRYAPVVBZ-UHFFFAOYSA-N	422.525	InChI=1S/C18H22N4O4S2/c1-2-25-13-7-5-12(6-8-13)16(24)20-17-21-22-18(28-17)27-11-15(23)19-10-14-4-3-9-26-14/h5-8,14H,2-4,9-11H2,1H3,(H,19,23)(H,20,21,24)		chebi:22702		lincs	LSM-32294;	;formula	C18H22N4O4S2
chebi:121994				2,5-dimethyl-N-[(phenylmethylene)amino]-3-furancarboxamide		InChI=1S/C14H14N2O2/c1-10-8-13(11(2)18-10)14(17)16-15-9-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,16,17)	C14H14N2O2	LKDFFNWDRZUSIQ-UHFFFAOYSA-N	CC1=CC(=C(O1)C)C(=O)NN=CC2=CC=CC=C2	242.274		chebi:36055		lincs	LSM-33437;	;formula	C14H14N2O2
chebi:131326				JSH-23		NF-kappaB activation inhibitor II	C16H20N2	240.344	C1(=CC=C(C=C1N)C)NCCCC2=CC=CC=C2	YMFNPBSZFWXMAD-UHFFFAOYSA-N	InChI=1S/C16H20N2/c1-13-9-10-16(15(17)12-13)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11,17H2,1H3	JSH 23	4-methyl-N(1)-(3-phenylpropyl)benzene-1,2-diamine				pmid	26546572	15280016	26617761	26850096	25985852	21447040	26841509;	;formula	C16H20N2;	;reaxys	24398255
chebi:17533		chebi:7150	chebi:21552	chebi:44335		N-acetyl-L-glutamic acid		RFMMMVDNIPUKGG-YFKPBYRVSA-N	Acetyl-L-glutamic acid	acetylglutamic acid	C7H11NO5	CC(=O)N[C@@H](CCC(O)=O)C(O)=O	189.16598	Ac-Glu-OH	N-Acetylglutamic acid	(S)-2-(acetylamino)pentanedioic acid	L-N-acetylglutamic acid	Acetylglutamic acid	InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1	N-ACETYL-L-GLUTAMATE	N-acetyl-L-glutamic acid	N-Acetyl-L-glutamic acid	(2S)-2-acetamidopentanedioic acid	N-Ac-Glu-OH		chebi:21545	chebi:21650		wikipedia	N-Acetylglutamic_acid;	;pdbechem	NLG;	;kegg	C00624;	;hmdb	HMDB01138;	;formula	C7H11NO5;	;cas	1188-37-0;	;drugbank	DB04075;	;pmid	6035272	9037750	5924663	17439666	115331	17190852;	;reaxys	1727473
chebi:35616				trans-anethole		trans-anethole	trans-p-Methoxy-beta-methylstyrene	C10H12O	(E)-p-Propenylanisole	InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+	1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene	trans-4-(1-Propenyl)anisole	(E)-1-Methoxy-4-(1-propenyl)benzene	(E)-Anethole	(E)-1-(4-Methoxyphenyl)propene	COc1ccc(\\C=C\\C)cc1	Anethole	RUVINXPYWBROJD-ONEGZZNKSA-N	148.20170		chebi:2716		wikipedia	Anethole;	;beilstein	636190;	;kegg	D02377	C10428;	;hmdb	HMDB30837;	;formula	C10H12O;	;cas	104-46-1	4180-23-8;	;reaxys	636190;	;knapsack	C00002713
chebi:106493				N-[(5S,6R,9R)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)F	C28H36FN5O5S	573.682	InChI=1S/C28H36FN5O5S/c1-19-13-34(14-21-7-6-8-22(29)11-21)20(2)17-39-25-12-23(31-40(36,37)27-16-32(3)18-30-27)9-10-24(25)28(35)33(4)15-26(19)38-5/h6-12,16,18-20,26,31H,13-15,17H2,1-5H3/t19-,20-,26-/m1/s1	UCVSNTHCJARTNZ-XMERXJNXSA-N		chebi:24995		lincs	LSM-17851;	;formula	C28H36FN5O5S
chebi:101715				2-[(2S,3S,6R)-3-[[(2-fluorophenyl)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid		309.290	C1=CC=C(C(=C1)C(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)O)F	QPJNNDOFKLWHFX-TVYUQYBPSA-N	InChI=1S/C15H16FNO5/c16-11-4-2-1-3-10(11)15(21)17-12-6-5-9(7-14(19)20)22-13(12)8-18/h1-6,9,12-13,18H,7-8H2,(H,17,21)(H,19,20)/t9-,12-,13+/m0/s1	C15H16FNO5				lincs	LSM-13077;	;formula	C15H16FNO5
chebi:69865				ajugamarin A2 chlorohydrin		InChI=1S/C31H43ClO11/c1-8-17(2)28(37)43-23-9-10-30(38,15-32)31(16-40-19(4)33)25(42-21(6)35)11-18(3)29(7,27(23)31)13-24(41-20(5)34)22-12-26(36)39-14-22/h8,12,18,23-25,27,38H,9-11,13-16H2,1-7H3/b17-8+/t18-,23-,24+,25+,27-,29+,30+,31-/m1/s1	627.12000	C\\C=C(/C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O	C31H43ClO11	MQMQEPSKXRDQHX-BEEMTZEWSA-N	(1R,4R,4aR,5S,7R,8S,8aR)-5-(acetyloxy)-4a-[(acetyloxy)methyl]-8-[(2S)-2-(acetyloxy)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-4-(chloromethyl)-4-hydroxy-7,8-dimethyldecahydronaphthalen-1-yl (2E)-2-methylbut-2-enoate		chebi:50523	chebi:49193	chebi:47622	chebi:26878		pmid	21682262;	;formula	C31H43ClO11;	;reaxys	26277984
chebi:66494				YM-47141		RLFDHDLZRRLOSI-VFLTUTPWSA-N	InChI=1S/C46H62N8O13/c1-23(2)18-30-38(58)39(59)45(65)52-31(19-24(3)4)41(61)51-33(22-34(47)56)40(60)48-25(5)46(66)67-27(7)37(44(64)50-30)54-43(63)36(26(6)55)53-42(62)32(20-28-14-10-8-11-15-28)49-35(57)21-29-16-12-9-13-17-29/h8-17,23-27,30-33,36-37,55H,18-22H2,1-7H3,(H2,47,56)(H,48,60)(H,49,57)(H,50,64)(H,51,61)(H,52,65)(H,53,62)(H,54,63)/t25-,26-,27-,30+,31+,32+,33+,36+,37+/m1/s1	[H][C@]1(NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)Cc2ccccc2)[C@@H](C)O)[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)C(=O)C(=O)[C@H](CC(C)C)NC1=O	935.03030	N-(phenylacetyl)-L-phenylalanyl-N-[(3R,6S,9S,14S,17S,18R)-6-(2-amino-2-oxoethyl)-3,18-dimethyl-9,14-bis(2-methylpropyl)-2,5,8,11,12,13,16-heptaoxo-1-oxa-4,7,10,15-tetraazacyclooctadecan-17-yl]-L-threoninamide	C46H62N8O13		chebi:35213		reaxys	7461381;	;formula	C46H62N8O13;	;pmid	9204394	8557598	8557599
chebi:111816				3-cyclohexyl-1-[[(2R,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		NUQLUNTVVQHOLK-JXQFQVJHSA-N	C26H42N4O4	474.637	InChI=1S/C26H42N4O4/c1-18-15-30(19(2)17-31)25(32)14-20-13-22(28(3)4)11-12-23(20)34-24(18)16-29(5)26(33)27-21-9-7-6-8-10-21/h11-13,18-19,21,24,31H,6-10,14-17H2,1-5H3,(H,27,33)/t18-,19-,24-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO		chebi:23665		lincs	LSM-23229;	;formula	C26H42N4O4
chebi:80677				Floramultine		COc1cc2CCN(C)C3CCc4cc(O)c(OC)c(OC)c4-c(c1O)c23	InChI=1S/C21H25NO5/c1-22-8-7-12-10-15(25-2)19(24)18-16(12)13(22)6-5-11-9-14(23)20(26-3)21(27-4)17(11)18/h9-10,13,23-24H,5-8H2,1-4H3	C21H25NO5	371.42690	MITMOIGRCVEHJP-UHFFFAOYSA-N				kegg	C16713;	;formula	C21H25NO5
chebi:92233				(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone		1202.614	C62H111N11O12	PMATZTZNYRCHOR-HHPJSCBPSA-N	CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C	InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1		chebi:15841		lincs	LSM-2280;	;formula	C62H111N11O12
chebi:116605				2-(2-methoxyethyl)-9-methyl-N-[3-(4-methyl-1-piperidinyl)propyl]-1-oxo-4-pyrido[3,4-b]indolecarboxamide		438.563	InChI=1S/C25H34N4O3/c1-18-9-13-28(14-10-18)12-6-11-26-24(30)20-17-29(15-16-32-3)25(31)23-22(20)19-7-4-5-8-21(19)27(23)2/h4-5,7-8,17-18H,6,9-16H2,1-3H3,(H,26,30)	MNGYIVCCPRNWTG-UHFFFAOYSA-N	C25H34N4O3	CC1CCN(CC1)CCCNC(=O)C2=CN(C(=O)C3=C2C4=CC=CC=C4N3C)CCOC				lincs	LSM-28060;	;formula	C25H34N4O3
chebi:48453				2-fluoro-N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]acetamide		InChI=1S/C16H18FNO3/c1-21-13-6-5-11-3-2-4-14(15(11)7-13)12(10-19)9-18-16(20)8-17/h2-7,12,19H,8-10H2,1H3,(H,18,20)/t12-/m1/s1	C16H18FNO3	291.31746	[H][C@](CO)(CNC(=O)CF)c1cccc2ccc(OC)cc12	UABQHOOBSITMAZ-GFCCVEGCSA-N	2-fluoro-N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthalen-1-yl)propyl]acetamide	2-fluoro-N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphtyl)propyl]acetamide	N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]-2-fluoroacetamide		chebi:48448		patent	EP1873139;	;formula	C16H18FNO3
chebi:4417				Deoxyloganic acid tetraacetate		Deoxyloganic acid tetraacetate	C24H32O13	C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC=C2C(O)=O	HFOBQUGXWUWGIR-PBVDINMUSA-N	528.504	InChI=1S/C24H32O13/c1-10-6-7-15-16(22(29)30)8-32-23(18(10)15)37-24-21(35-14(5)28)20(34-13(4)27)19(33-12(3)26)17(36-24)9-31-11(2)25/h8,10,15,17-21,23-24H,6-7,9H2,1-5H3,(H,29,30)/t10-,15+,17+,18+,19+,20-,21+,23-,24-/m0/s1				kegg	C11647;	;formula	C24H32O13
chebi:2430				aconitine		[H][C@]12C[C@]3(O)[C@@H](OC)[C@H](O)[C@](OC(C)=O)([C@@]4([H])[C@H](OC)[C@]5([H])[C@]6(COC)CN(CC)C4[C@]15[C@H](C[C@H]6O)OC)[C@@]2([H])[C@H]3OC(=O)c1ccccc1	20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate	InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1	C34H47NO11	645.73712	XFSBVAOIAHNAPC-XTHSEXKGSA-N	Aconitine	16-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoate				kegg	C06091;	;formula	C34H47NO11;	;cas	302-27-2;	;pmid	20717872	18448863	21505405	20953393	14979521	19967988	21512442	12951473	17276394	21782880	16949890	21277363	21377951	16315485	16293382	20886302	20937638	17327465	9459571	18329015;	;knapsack	C00001611;	;reaxys	74608
chebi:75561				1-linoleoyl-sn-glycerol		C21H38O4	(2S)-2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate	1-linoleoyl-sn-monoglyceride	354.52400	MG (18:2(n-6)/0:0/0:0)	WECGLUPZRHILCT-GSNKCQISSA-N	1-(9Z,12Z)-octadecadienoyl-sn-glycerol	sn-1-monolinoleoylglycerol	(S)-1-monolinolein	(S)-1-O-linoleoylglycerol	InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-/t20-/m0/s1	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@@H](O)CO		chebi:64683	chebi:75568		hmdb	HMDB11568;	;reaxys	10115007;	;formula	C21H38O4
chebi:102544				2-[(2R,4aR,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C29H38N4O6S	IJWLFSVDDGQQHF-UUNMANHLSA-N	570.702	InChI=1S/C29H38N4O6S/c1-3-40(36,37)31-21-9-12-26-24(15-21)29(35)32(2)25-11-10-23(39-27(25)19-38-26)16-28(34)30-22-13-14-33(18-22)17-20-7-5-4-6-8-20/h4-9,12,15,22-23,25,27,31H,3,10-11,13-14,16-19H2,1-2H3,(H,30,34)/t22-,23+,25+,27-/m0/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@@H](CC[C@@H](O3)CC(=O)N[C@H]4CCN(C4)CC5=CC=CC=C5)N(C2=O)C		chebi:35358		lincs	LSM-13891;	;formula	C29H38N4O6S
chebi:69825				jolkinolide A		OYXDHOVYZKWSRM-PHJMNMFVSA-N	C20H26O3	[H][C@]12O[C@]11CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])C=C1OC(=O)C(C)=C21	InChI=1S/C20H26O3/c1-11-15-12(22-17(11)21)10-14-19(4)8-5-7-18(2,3)13(19)6-9-20(14)16(15)23-20/h10,13-14,16H,5-9H2,1-4H3/t13-,14+,16-,19-,20+/m1/s1	314.41860		chebi:49193		cas	37905-07-0;	;pmid	21534540;	;formula	C20H26O3
chebi:78301				dTDP-beta-L-rhodosamine(1-)		dTDP-beta-L-rhodosamine	558.39120	C[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-1/t10-,11-,12-,13+,14+,15+,16+/m0/s1	XPIWJCQKSXFPJI-WYVHVMBXSA-M	C18H30N3O13P2				metacyc	CPD-15764;	;formula	C18H30N3O13P2;	;pmid	15911373
chebi:112019				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		WEHQYIDEIBHSFW-YTZAWJCFSA-N	InChI=1S/C26H34N4O5/c1-17-14-30(25(32)11-20-7-6-10-27-13-20)18(2)16-35-23-12-21(28-19(3)31)8-9-22(23)26(33)29(4)15-24(17)34-5/h6-10,12-13,17-18,24H,11,14-16H2,1-5H3,(H,28,31)/t17-,18+,24+/m1/s1	482.573	C26H34N4O5	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CN=CC=C3		chebi:24995		lincs	LSM-23432;	;formula	C26H34N4O5
chebi:27391		chebi:21186		1-pyrroline-3-hydroxy-5-carboxylic acid		129.11402	C5H7NO3	OC1CC(N=C1)C(O)=O	InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)	4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid	WFOFKRKDDKGRIK-UHFFFAOYSA-N		chebi:19098		beilstein	121071;	;kegg	C04281;	;formula	C5H7NO3
chebi:100078				LSM-11457		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H](C)C4=CC=CC=C4)[C@H](C)CO	C32H38N2O4	InChI=1S/C32H38N2O4/c1-22-18-34(23(2)20-35)32(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-38-30(22)19-33(4)31(36)24(3)25-12-6-5-7-13-25/h5-17,22-24,30,35H,18-21H2,1-4H3/t22-,23-,24+,30+/m1/s1	VTQGPDBOURHJNB-UCTCLUAXSA-N	514.656		chebi:22160		lincs	LSM-11457;	;formula	C32H38N2O4
chebi:34002				(3S)-3-Hydroxyadipyl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCC(O)=O	OTEACGAEDCIMBS-PXUUTJOASA-N	C27H44N7O20P3S	InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,15+,20+,21+,22?,26+/m0/s1	911.662	(3S)-3-Hydroxyadipyl-CoA				kegg	C14145;	;formula	C27H44N7O20P3S
chebi:15920		chebi:3827	chebi:14014	chebi:23363		columbamine		columbamine	5,6-dihydro-2-hydroxy-3,9,10-trimethoxydibenzo[a,g]quinolizinium	2-hydroxy-3,9,10-trimethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium	COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1O	338.37714	Columbamine	C20H20NO4	YYFOFDHQVIODOQ-UHFFFAOYSA-O	InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1				cas	3621-36-1;	;kegg	C01795;	;knapsack	C00024667;	;formula	C20H20NO4
chebi:78759				N,N-dimethylsphingosine		InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1	C20H41NO2	327.54500	(2S,3R,4E)-2-(dimethylamino)octadec-4-ene-1,3-diol	N,N-Dimethyl-D-erythro-sphingosine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)N(C)C	N,N-dimethylsphing-4-enine	YRXOQXUDKDCXME-YIVRLKKSSA-N		chebi:22501		wikipedia	N\,N-Dimethylsphingosine;	;kegg	C13914;	;hmdb	HMDB13645;	;formula	C20H41NO2;	;lipid_maps_instance	LMSP01070001;	;cas	122314-67-4;	;reaxys	8057448
chebi:67911				2alpha,3beta-dihydroxyolean-13(18)-en-28-oic acid		CC1(C)CC[C@@]2(CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)=C2C1)C(O)=O	InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h20-23,31-32H,8-17H2,1-7H3,(H,33,34)/t20-,21+,22-,23+,27+,28-,29-,30+/m1/s1	(2alpha,3beta)-2,3-dihydroxyolean-13(18)-en-28-oic acid	HJMFZRRKMVZJCX-JZQYXDLISA-N	C30H48O4	472.69970		chebi:35972		pmid	21384845;	;formula	C30H48O4
chebi:94551				LSM-5397		InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1	AZSNMRSAGSSBNP-VRFQAOMKSA-N	875.095	CC[C@H](C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)C)C	C48H74O14		chebi:50345		lincs	LSM-5397;	;formula	C48H74O14
chebi:71098				N-henicosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		1-O-beta-D-glucosyl-N-henicosanoyl-15-methylhexadecasphing-4-enine	1-O-beta-D-glucosyl-N-heneicosanoyl-15-methylhexadecasphing-4-enine	N-heneicosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine	InChI=1S/C44H85NO8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-30-33-40(48)45-37(35-52-44-43(51)42(50)41(49)39(34-46)53-44)38(47)32-29-26-23-20-18-19-22-25-28-31-36(2)3/h29,32,36-39,41-44,46-47,49-51H,4-28,30-31,33-35H2,1-3H3,(H,45,48)/b32-29+/t37-,38+,39+,41+,42-,43+,44+/m0/s1	OEHBHXGLHGNIBB-SNMNZPQYSA-N	C44H85NO8	756.14760	CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C		chebi:70815		formula	C44H85NO8
chebi:50189				deptropine		deptropinum	333.46660	deptropina	ZWPODSUQWXAZNC-PMOLBWCYSA-N	C23H27NO	endo-3-[(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)oxy]-1alphaH,5alphaH-tropane	endo-3-[(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane	deptropine	(3-endo)-3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane	InChI=1S/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3/t18-,19+,20+	CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC1c2ccccc2CCc2ccccc12	dibenzheptropine		chebi:25698		cas	604-51-3;	;beilstein	1437981;	;kegg	D07404;	;reaxys	13497401;	;formula	C23H27NO
chebi:84197				3-hydroxytetradecanoate		3-hydroxymyristate	243.36290	CCCCCCCCCCCC(O)CC([O-])=O	3-hydroxytetradecanoate(1-)	C14H27O3	ATRNZOYKSNPPBF-UHFFFAOYSA-M	InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1	3-hydroxytetradecanoate		chebi:57560	chebi:84196		metacyc	CPD-12808;	;formula	C14H27O3;	;pmid	15984864
chebi:107893				4-phenyl-3-[2-(phenylmethylthio)ethyl]-1H-1,2,4-triazole-5-thione		XJTAQHQRWZHOPW-UHFFFAOYSA-N	C1=CC=C(C=C1)CSCCC2=NNC(=S)N2C3=CC=CC=C3	C17H17N3S2	InChI=1S/C17H17N3S2/c21-17-19-18-16(20(17)15-9-5-2-6-10-15)11-12-22-13-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,19,21)	327.470				lincs	LSM-19270;	;formula	C17H17N3S2
chebi:115889				N-[(5S,6R,9R)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-(dimethylamino)acetamide		InChI=1S/C28H44N4O5/c1-19-15-32(27(34)21-10-8-7-9-11-21)20(2)18-37-24-14-22(29-26(33)17-30(3)4)12-13-23(24)28(35)31(5)16-25(19)36-6/h12-14,19-21,25H,7-11,15-18H2,1-6H3,(H,29,33)/t19-,20-,25-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CN(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCCC3	IFWHMPCIUXQPDW-UMEGOILYSA-N	C28H44N4O5	516.674		chebi:24995		lincs	LSM-27346;	;formula	C28H44N4O5
chebi:129179				(2R,3R)-N-cyclohexyl-2-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		C26H33N3O4S	C1CCC(CC1)NC(=O)N2CC3(C2)[C@@H]([C@@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5	483.625	InChI=1S/C26H33N3O4S/c30-16-23-24(21-12-6-2-7-13-21)26(29(23)34(32,33)17-20-10-4-1-5-11-20)18-28(19-26)25(31)27-22-14-8-3-9-15-22/h1-2,4-7,10-13,22-24,30H,3,8-9,14-19H2,(H,27,31)/t23-,24+/m0/s1	YZYJXWPDYMJSBS-BJKOFHAPSA-N				lincs	LSM-40730;	;formula	C26H33N3O4S
chebi:100760				1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]-3-(3-methoxyphenyl)urea		COC1=CC=CC(=C1)NC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)N3CCCCC3	LPRUTVLBIHKZIS-OTWHNJEPSA-N	C21H31N3O5	InChI=1S/C21H31N3O5/c1-28-16-7-5-6-15(12-16)22-21(27)23-18-9-8-17(29-19(18)14-25)13-20(26)24-10-3-2-4-11-24/h5-7,12,17-19,25H,2-4,8-11,13-14H2,1H3,(H2,22,23,27)/t17-,18+,19-/m0/s1	405.489				lincs	LSM-12134;	;formula	C21H31N3O5
chebi:119012				2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		411.495	C23H29N3O4	InChI=1S/C23H29N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-9,12,16,19-21,27H,10-11,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19-,20+,21+/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3	YNMAXJORQBUKHH-VRXWPRPYSA-N				lincs	LSM-30461;	;formula	C23H29N3O4
chebi:93518				1-(3,4-dichlorophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea		C1=CC(=C(C=C1NC(=O)NC2=NN=C(S2)C3=CC=NC=C3)Cl)Cl	VENGYPNOQYXRLX-UHFFFAOYSA-N	366.227	InChI=1S/C14H9Cl2N5OS/c15-10-2-1-9(7-11(10)16)18-13(22)19-14-21-20-12(23-14)8-3-5-17-6-4-8/h1-7H,(H2,18,19,21,22)	C14H9Cl2N5OS				lincs	LSM-3942;	;formula	C14H9Cl2N5OS
chebi:117088				2-[[2-[2-(1-piperidinyl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]thio]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide		553.703	InChI=1S/C26H31N7O3S2/c27-38(35,36)20-10-8-19(9-11-20)12-14-28-24(34)18-37-26-29-22-7-3-2-6-21(22)25-30-23(31-33(25)26)13-17-32-15-4-1-5-16-32/h2-3,6-11H,1,4-5,12-18H2,(H,28,34)(H2,27,35,36)	C1CCN(CC1)CCC2=NN3C(=N2)C4=CC=CC=C4N=C3SCC(=O)NCCC5=CC=C(C=C5)S(=O)(=O)N	C26H31N7O3S2	UVHQKRMKRABMMB-UHFFFAOYSA-N				lincs	LSM-28535;	;formula	C26H31N7O3S2
chebi:112635				1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea		C28H37N7O5	GHLJLHKVBJDFKH-OTPAQWSUSA-N	551.638	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@H](C)CO	InChI=1S/C28H37N7O5/c1-20-16-34(21(2)18-36)27(37)11-7-13-35-23(15-30-32-35)19-39-25(20)17-33(3)28(38)31-22-8-6-9-24(14-22)40-26-10-4-5-12-29-26/h4-6,8-10,12,14-15,20-21,25,36H,7,11,13,16-19H2,1-3H3,(H,31,38)/t20-,21-,25+/m1/s1		chebi:24995		lincs	LSM-24045;	;formula	C28H37N7O5
chebi:77477				nitrone		imine N-oxides	nitrones	[O-][N+]([*])=C([*])[*]	imine N-oxide	CNOR3	42.01680				wikipedia	Nitrone;	;formula	CNOR3
chebi:87194				MgADP		C10H13MgN5O10P2	magnesium-ADP	magnesium2+-adenosinediphosphate	magnesium-adenosinediphosphate	[Mg++].Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O	SVSKFMJQWMZCRD-MCDZGGTQSA-L	magnesium 5'-O-{[(hydroxyphosphinato)oxy]phosphinato}adenosine	InChI=1S/C10H15N5O10P2.Mg/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);/q;+2/p-2/t4-,6-,7-,10-;/m1./s1	magnesium2+-ADP	449.49000	Adenosine 5'-(trihydrogen pyrophosphate), magnesium salt				cas	20310-60-5;	;metacyc	CPD0-1651;	;reaxys	25846349;	;formula	C10H13MgN5O10P2;	;pmid	26095850	26037312	25531642	20086079	26092864
chebi:71117				N-tetracosadienoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		C47H87NO8	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	1-O-beta-D-glucosyl-15-methyl-N-tetracosadienoylhexadecasphing-4-enine		chebi:70815		formula	C47H87NO8
chebi:121214				4-cyano-N-methyl-N-[5-(2-pyridinyl)-1,3,4-thiadiazol-2-yl]benzamide		CN(C1=NN=C(S1)C2=CC=CC=N2)C(=O)C3=CC=C(C=C3)C#N	InChI=1S/C16H11N5OS/c1-21(15(22)12-7-5-11(10-17)6-8-12)16-20-19-14(23-16)13-4-2-3-9-18-13/h2-9H,1H3	321.358	C16H11N5OS	QIRCUAHZEDENKZ-UHFFFAOYSA-N		chebi:22702		lincs	LSM-32657;	;formula	C16H11N5OS
chebi:125853				[(2S,3R)-1-(benzenesulfonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-cyclopropylmethanone		OGQPWMUFYHQCAG-WOJBJXKFSA-N	C1CC1C(=O)N2CC3(C2)[C@@H]([C@H](N3S(=O)(=O)C4=CC=CC=C4)CO)C5=CC=CC=C5	InChI=1S/C22H24N2O4S/c25-13-19-20(16-7-3-1-4-8-16)22(14-23(15-22)21(26)17-11-12-17)24(19)29(27,28)18-9-5-2-6-10-18/h1-10,17,19-20,25H,11-15H2/t19-,20-/m1/s1	412.504	C22H24N2O4S				lincs	LSM-37420;	;formula	C22H24N2O4S
chebi:67823				lupenone		Lup-20(29)-en-3-one	424.70150	C30H48O	[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H]	InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1	lupeone	GRBHNQFQFHLCHO-BHMAJAPKSA-N				cas	1617-70-5;	;kegg	C16990;	;pmid	21438586;	;formula	C30H48O
chebi:105055				N-[3-[[2-furanyl(oxo)methyl]amino]phenyl]-5-nitro-2-furancarboxamide		C1=CC(=CC(=C1)NC(=O)C2=CC=C(O2)[N+](=O)[O-])NC(=O)C3=CC=CO3	341.276	ULWDBWHXYUCIPU-UHFFFAOYSA-N	InChI=1S/C16H11N3O6/c20-15(12-5-2-8-24-12)17-10-3-1-4-11(9-10)18-16(21)13-6-7-14(25-13)19(22)23/h1-9H,(H,17,20)(H,18,21)	C16H11N3O6				lincs	LSM-16418;	;formula	C16H11N3O6
chebi:77694				1-arachidonoyl-2-palmitoyl-sn-glycero-3-phosphocholine		PC(20:4/16:0)	GPCho(36:4)	Phosphatidylcholine(20:4/16:0)	PC(36:4)	PC(20:4omega6/16:0)	C44H80NO8P	782.08170	PC(20:4n6/16:0)	PC(20:4(5Z,8Z,11Z,14Z)/16:0)	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,28,30,42H,6-13,15,17-19,22,24,26-27,29,31-41H2,1-5H3/b16-14-,21-20-,25-23-,30-28-/t42-/m1/s1	GPCho(20:4omega6/16:0)	GPCho(20:4n6/16:0)	Phosphatidylcholine(20:4omega6/16:0)	GPCho(20:4/16:0)	1-(5Z,8Z,11Z,14Z-icosatetraenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C	PUDHBQQGURLBGJ-IVFHWKNFSA-N	(2R)-2-(hexadecanoyloxy)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate	Phosphatidylcholine(36:4)	1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(20:4n6/16:0)		chebi:64520	chebi:57643		hmdb	HMDB08429;	;pmid	7794891;	;formula	C44H80NO8P;	;lipid_maps_instance	LMGP01011049
chebi:32711				4-hydroxynonenal glutathione conjugate		4-hydroxy-2,3-trans-nonenal glutathione conjugate	InChI=1S/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t11-,12-,13?,14?,17?/m0/s1	463.54674	GS-HNE	CCCCCC1OC(O)CC1SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	C19H33N3O8S	ICRIFHIWWXQBPY-RQRWYUMJSA-N	L-gamma-glutamyl-S-(5-hydroxy-2-pentyltetrahydrofuran-3-yl)-L-cysteinylglycine				beilstein	9302833;	;formula	C19H33N3O8S
chebi:67590				fruticoside G		C\\C=C(\\CC[C@H]([C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O)C(S)=O)C(C)C	C36H58O6S	InChI=1S/C36H58O6S/c1-8-22(19(2)3)9-10-24(33(40)43)27-14-13-26-23-11-12-25-20(4)29(42-34-32(39)31(38)30(37)21(5)41-34)16-18-35(25,6)28(23)15-17-36(26,27)7/h8,11,19-21,24-32,34,37-39H,9-10,12-18H2,1-7H3,(H,40,43)/b22-8-/t20-,21-,24+,25-,26-,27+,28-,29-,30-,31+,32-,34-,35-,36-/m0/s1	618.90700	4alpha-methyl-5alpha-stigmast-7,24(28)-diene-21-carbothioic acid-3beta-O-alpha-L-quinovopyranoside	(3beta,4alpha,5alpha,24Z)-3-[(6-deoxy-alpha-L-glucopyranosyl)oxy]-4-methylstigmasta-7,24(28)-diene-21-thioic S-acid	AUQOSBIEPMUBCQ-TVZJVHHSSA-N				pmid	21428418;	;formula	C36H58O6S;	;reaxys	21553372
chebi:17157		chebi:10699	chebi:12853	chebi:27034		trans,trans-2,3,4,5-tetradehydroacyl-CoA		trans,trans-2,3,4,5-Tetradehydroacyl-CoA	trans,trans-2,3,4,5-tetradehydroacyl-CoAs	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C=C\\[*]	846.61100	C26H39N7O17P3SR		chebi:51006		kegg	C04512;	;formula	C26H39N7O17P3SR
chebi:60210				precursor Z hydrate		InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16)/t2-,4-,5+,8-/m1/s1	[H][C@@]12COP(O)(=O)O[C@]1([H])C(O)(O)[C@]1([H])Nc3c(N[C@]1([H])O2)nc(N)[nH]c3=O	(4aR,5aR,11aR,12aS)-8-amino-2,12,12-trihydroxy-4a,5a,6,9,11,11a,12,12a-octahydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-10(4H)-one 2-oxide	363.22060	cyclic pyranopterin monophosphate	C10H14N5O8P	Cyclic pyranopterin monophoshate	CZAKJJUNKNPTTO-AJFJRRQVSA-N	cPMP	precursor Z, hydrated		chebi:63734		kegg	C18239;	;pmid	19675644	14761975;	;formula	C10H14N5O8P
chebi:126607				1-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		C41H49F3N4O5	InChI=1S/C41H49F3N4O5/c1-27-23-48(28(2)26-49)39(50)35-22-33(45-40(51)46-36-14-9-12-31-11-5-6-13-34(31)36)19-20-37(35)53-29(3)10-7-8-21-52-38(27)25-47(4)24-30-15-17-32(18-16-30)41(42,43)44/h5-6,9,11-20,22,27-29,38,49H,7-8,10,21,23-26H2,1-4H3,(H2,45,46,51)/t27-,28+,29+,38+/m1/s1	IOGICXGLCRDSGV-MWBBNKDSSA-N	734.848	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5=CC=C(C=C5)C(F)(F)F		chebi:24995		lincs	LSM-38170;	;formula	C41H49F3N4O5
chebi:31111		chebi:69544		3-dimethylallyl-4-hydroxybenzoic acid		206.23780	InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)	C12H14O3	LBSJJNAMGVDGCU-UHFFFAOYSA-N	4-hydroxy-3-prenylbenzoic acid	4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoic acid	CC(C)=CCc1cc(ccc1O)C(O)=O		chebi:25389		patent	WO2009098287;	;kegg	C12458;	;pmid	14622269	12618544	10801869	15218104	12480894;	;formula	C12H14O3;	;reaxys	2644226
chebi:106260				(2R)-2-[(4R,5S)-8-bromo-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CNC)[C@H](C)CO	C15H23BrN2O4S	JDNCUSTXITVPAM-JTNHKYCSSA-N	InChI=1S/C15H23BrN2O4S/c1-10-8-18(11(2)9-19)23(20,21)15-5-4-12(16)6-13(15)22-14(10)7-17-3/h4-6,10-11,14,17,19H,7-9H2,1-3H3/t10-,11-,14-/m1/s1	407.324		chebi:35618		lincs	LSM-17621;	;formula	C15H23BrN2O4S
chebi:119474				N-[[(2R,3R)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	471.590	C26H37N3O5	UTNRSLHBUZLCKT-STSQHVNTSA-N	InChI=1S/C26H37N3O5/c1-17-14-29(18(2)16-30)26(32)22-12-21(19-6-4-5-7-19)13-27-24(22)34-23(17)15-28(3)25(31)20-8-10-33-11-9-20/h6,12-13,17-18,20,23,30H,4-5,7-11,14-16H2,1-3H3/t17-,18+,23+/m1/s1		chebi:35618		lincs	LSM-30922;	;formula	C26H37N3O5
chebi:102249				LSM-13604		InChI=1S/C32H38N2O5/c1-22-18-34(23(2)20-35)31(36)28-17-11-10-16-27(28)26-15-9-8-14-25(26)21-39-29(22)19-33(3)32(37)30(38-4)24-12-6-5-7-13-24/h5-17,22-23,29-30,35H,18-21H2,1-4H3/t22-,23+,29-,30+/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H](C4=CC=CC=C4)OC)[C@H](C)CO	DVGPQCDULGSEFB-WZQNMIHXSA-N	530.656	C32H38N2O5		chebi:22160		lincs	LSM-13604;	;formula	C32H38N2O5
chebi:2730				Aniflorine		C20H21N3O3	COc1cccc2c1nc1n(CC[C@@]1(O)c1ccccc1N(C)C)c2=O	HSGFCNFPJXZBFJ-HXUWFJFHSA-N	InChI=1S/C20H21N3O3/c1-22(2)15-9-5-4-8-14(15)20(25)11-12-23-18(24)13-7-6-10-16(26-3)17(13)21-19(20)23/h4-10,25H,11-12H2,1-3H3/t20-/m1/s1	Aniflorine	351.400				cas	29048-81-5;	;kegg	C10635;	;knapsack	C00002132;	;formula	C20H21N3O3
chebi:99537				N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C19H31N3O5S	413.533	InChI=1S/C19H31N3O5S/c1-13-10-21(3)14(2)12-27-17-8-7-15(20-28(6,24)25)9-16(17)19(23)22(4)11-18(13)26-5/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14+,18+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C	DDFPKKGQTCCPIA-PMUMKWKESA-N		chebi:24995		lincs	LSM-10916;	;formula	C19H31N3O5S
chebi:60256				(4S)-N-(2,3-dihydroxytetracosanoyl)-4-hydroxysphinganine		C42H85NO6	CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	(4S)-N-(2,3-dihydroxytetracosanoyl)-4-hydroxysphinganine	700.12740	CTYJERKZRBECCL-HBXSEFHESA-N	cer4_24	Ceramide D (C24)	InChI=1S/C42H85NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(46)41(48)42(49)43-37(36-44)40(47)38(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-41,44-48H,3-36H2,1-2H3,(H,43,49)/t37-,38+,39+,40-,41-/m0/s1	ceramide-4 (C24)	(2S,3S)-2,3-dihydroxy-N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide		chebi:31998		pmid	9368039;	;formula	C42H85NO6
chebi:109806				5-[(4-hydroxyphenyl)methylidene]-2-methyl-1-(4-methylphenyl)-4-oxo-3-pyrrolecarboxylic acid methyl ester		CKDJFQXSGGYYSF-UHFFFAOYSA-N	InChI=1S/C21H19NO4/c1-13-4-8-16(9-5-13)22-14(2)19(21(25)26-3)20(24)18(22)12-15-6-10-17(23)11-7-15/h4-12,23H,1-3H3	C21H19NO4	349.381	CC1=CC=C(C=C1)N2C(=C(C(=O)C2=CC3=CC=C(C=C3)O)C(=O)OC)C		chebi:23763		lincs	LSM-21234;	;formula	C21H19NO4
chebi:68221				aspergillusone A		COC(=O)[C@H]1[C@H](O)C=Cc2oc3cc(C)cc(O)c3c(=O)c12	InChI=1S/C16H14O6/c1-7-5-9(18)12-11(6-7)22-10-4-3-8(17)13(16(20)21-2)14(10)15(12)19/h3-6,8,13,17-18H,1-2H3/t8-,13+/m1/s1	rel-methyl (1R,2R)-2,8-dihydroxy-6-methyl-9-oxo-2,9-dihydro-1H-xanthene-1-carboxylate	C16H14O6	302.27880	LPMOHIIEWMTZSE-OQPBUACISA-N		chebi:51149	chebi:35681	chebi:25248		pmid	21718031;	;formula	C16H14O6;	;reaxys	21708357
chebi:105248				3-[(2,5,6-trimethyl-4-thieno[2,3-d]pyrimidinyl)thio]-2-oxolanone		InChI=1S/C13H14N2O2S2/c1-6-7(2)18-11-10(6)12(15-8(3)14-11)19-9-4-5-17-13(9)16/h9H,4-5H2,1-3H3	294.395	C13H14N2O2S2	CC1=C(SC2=C1C(=NC(=N2)C)SC3CCOC3=O)C	DRTFKGMFRMJVSK-UHFFFAOYSA-N				lincs	LSM-16611;	;formula	C13H14N2O2S2
chebi:38471		chebi:67300		azadirachtin B		C35H44O16	[H][C@@]12OC=C[C@]1(O)[C@@H]1C[C@H](O2)[C@]2(O[C@@]12C)[C@]1(C)[C@H](O)[C@@H]2OC[C@@]3([C@@H](C[C@@H](OC(=O)C(\\C)=C\\C)[C@@]4(CO[C@](O)(C(=O)OC)[C@@]14[H])[C@@]23[H])OC(C)=O)C(=O)OC	InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18-,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1	FTNJWQUOZFUQQJ-UZTPERQESA-N	720.71426	dimethyl (2aR,3S,4S,4aR,5S,7aS,8R,10R,10aS,10bR)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate		chebi:25248		cas	95507-03-2;	;beilstein	8182268;	;reaxys	8182268;	;formula	C35H44O16;	;pmid	21381696
chebi:82355				4-Nitropyrene		C16H9NO2	[O-][N+](=O)c1cc2cccc3ccc4cccc1c4c23	InChI=1S/C16H9NO2/c18-17(19)14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H	UISKIUIWPSPSAV-UHFFFAOYSA-N	247.24820				cas	57835-92-4;	;kegg	C19276;	;formula	C16H9NO2
chebi:99577				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-2-pyrazinecarboxamide		WCJFLIIYNCSVNP-LDBYXDLTSA-N	C22H26N6O4	InChI=1S/C22H26N6O4/c1-31-20-5-3-2-4-16(20)19-13-28(27-26-19)11-8-15-6-7-17(21(14-29)32-15)25-22(30)18-12-23-9-10-24-18/h2-5,9-10,12-13,15,17,21,29H,6-8,11,14H2,1H3,(H,25,30)/t15-,17+,21-/m1/s1	438.480	COC1=CC=CC=C1C2=CN(N=N2)CC[C@H]3CC[C@@H]([C@H](O3)CO)NC(=O)C4=NC=CN=C4				lincs	LSM-10956;	;formula	C22H26N6O4
chebi:113062				2-[[1-(2-methoxyethyl)-5-tetrazolyl]thio]-1-phenylethanone		MTGZYYXSGZDLSZ-UHFFFAOYSA-N	C12H14N4O2S	COCCN1C(=NN=N1)SCC(=O)C2=CC=CC=C2	278.332	InChI=1S/C12H14N4O2S/c1-18-8-7-16-12(13-14-15-16)19-9-11(17)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3		chebi:76224		lincs	LSM-24472;	;formula	C12H14N4O2S
chebi:109010				4-[cyclohexyl(methyl)amino]-N-(6-methyl-2-pyridinyl)-3-nitrobenzamide		RHRQLRGZUIGXLQ-UHFFFAOYSA-N	InChI=1S/C20H24N4O3/c1-14-7-6-10-19(21-14)22-20(25)15-11-12-17(18(13-15)24(26)27)23(2)16-8-4-3-5-9-16/h6-7,10-13,16H,3-5,8-9H2,1-2H3,(H,21,22,25)	368.430	C20H24N4O3	CC1=NC(=CC=C1)NC(=O)C2=CC(=C(C=C2)N(C)C3CCCCC3)[N+](=O)[O-]		chebi:22495		lincs	LSM-20408;	;formula	C20H24N4O3
chebi:115423				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-8-[(1-methyl-4-imidazolyl)sulfonyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C25H37N5O6S	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)S(=O)(=O)C3=CN(C=N3)C)C)OC)C	InChI=1S/C25H37N5O6S/c1-7-8-23(31)27-19-9-10-20-21(11-19)36-15-18(3)30(37(33,34)24-14-28(4)16-26-24)12-17(2)22(35-6)13-29(5)25(20)32/h9-11,14,16-18,22H,7-8,12-13,15H2,1-6H3,(H,27,31)/t17-,18+,22+/m0/s1	YAZPLJHKVLFFGT-NJNPRVFISA-N	535.658		chebi:24995		lincs	LSM-26880;	;formula	C25H37N5O6S
chebi:122726				N-[(5S,6R,9S)-8-benzoyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H33N3O5/c1-17-14-29(25(31)20-9-7-6-8-10-20)18(2)16-34-23-13-21(27-19(3)30)11-12-22(23)26(32)28(4)15-24(17)33-5/h6-13,17-18,24H,14-16H2,1-5H3,(H,27,30)/t17-,18+,24-/m1/s1	YAGNFVDOBCIATK-NXMSCROESA-N	467.558	C26H33N3O5	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-34169;	;formula	C26H33N3O5
chebi:117401				2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		InChI=1S/C23H27ClN2O4/c1-26(2)16-7-8-20-18(9-16)19-10-17(29-21(13-27)23(19)30-20)11-22(28)25-12-14-3-5-15(24)6-4-14/h3-9,17,19,21,23,27H,10-13H2,1-2H3,(H,25,28)/t17-,19-,21+,23+/m1/s1	430.925	MOQWXNTXFGVTQQ-YZBYQZESSA-N	C23H27ClN2O4	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl				lincs	LSM-28850;	;formula	C23H27ClN2O4
chebi:63687				(-)-(11S,2'R)-erythro-mefloquine		(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl][(2R)-piperidin-2-yl]methanol	XEEQGYMUWCZPDN-DOMZBBRYSA-N	[(11S,2'R)-2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol	378.31220	C17H16F6N2O	InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1	O[C@H]([C@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F	(-)-Mefloquine		chebi:63681		cas	51742-87-1;	;lincs	LSM-5525;	;reaxys	5629059;	;formula	C17H16F6N2O
chebi:126696				LSM-38259		C[C@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	415.484	HLSMAPUQSFTYPM-IAAVTCLWSA-N	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)11-10-16-8-9-18(28-4)19(30-16)13-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16-,18+,19+/m0/s1	C22H29N3O5		chebi:24995		lincs	LSM-38259;	;formula	C22H29N3O5
chebi:69872				ajugacumbin A chlorohydrin		511.04700	PUHCBNQOZVVESC-PIJHPVSDSA-N	[(1S,2R,4S,4aR,5R,8aR)-4-(acetyloxy)-5-(chloromethyl)-5-hydroxy-1,2-dimethyl-1-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydronaphthalen-4a(2H)-yl]methyl (2E)-2-methylbut-2-enoate	C27H39ClO7	C\\C=C(/C)C(=O)OC[C@@]12[C@H](C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)CCl)OC(C)=O	InChI=1S/C27H39ClO7/c1-6-17(2)24(31)34-16-27-21(8-7-10-26(27,32)15-28)25(5,11-9-20-13-23(30)33-14-20)18(3)12-22(27)35-19(4)29/h6,13,18,21-22,32H,7-12,14-16H2,1-5H3/b17-6+/t18-,21-,22+,25+,26+,27+/m1/s1		chebi:51702	chebi:50523	chebi:49193	chebi:47622	chebi:26878		pmid	21682262;	;formula	C27H39ClO7;	;reaxys	7501786
chebi:131140				LSM-42688		ALXLLOQTGLPCFG-ATANMQQVSA-N	445.511	C26H27N3O4	InChI=1S/C26H27N3O4/c1-23(2)10-8-15-17(33-23)7-6-14-16-12-26-18(24(3,4)20(16)29(32)19(14)15)13-25(21(30)27-26)9-5-11-28(25)22(26)31/h6-8,10,12,18H,5,9,11,13H2,1-4H3,(H,27,30)/t18-,25-,26-/m0/s1	CC1(C=CC2=C(O1)C=CC3=C2[N+](=C4C3=C[C@]56[C@H](C4(C)C)C[C@@]7(CCCN7C5=O)C(=O)N6)[O-])C				lincs	LSM-42688;	;formula	C26H27N3O4
chebi:127684				(6S,7R,8R)-N-(4-fluorophenyl)-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F	UMFBOOTUKJSJFJ-GIFXNVAJSA-N	C26H23F2N3O3	InChI=1S/C26H23F2N3O3/c27-19-8-10-21(11-9-19)29-26(34)30-13-22-25(23(15-32)31(22)24(33)14-30)17-6-4-16(5-7-17)18-2-1-3-20(28)12-18/h1-12,22-23,25,32H,13-15H2,(H,29,34)/t22-,23+,25-/m1/s1	463.477				lincs	LSM-39241;	;formula	C26H23F2N3O3
chebi:84786				1-palmitoyl-2-[(6Z,9Z,12Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine		1-palmitoyl-2-(gamma-linolenoyl)-sn-glycero-3-phosphocholine	InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,25,27,40H,6-13,15,17-19,22-24,26,28-39H2,1-5H3/b16-14-,21-20-,27-25-/t40-/m1/s1	CNNSEHUKQJCGTE-UPPWDXJYSA-N	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\\C=C/C\\C=C/C\\C=C/CCCCC	PC(16:0/18:3(6Z,9Z,12Z))	C42H78NO8P	(2R)-3-(hexadecanoyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	756.04440	PC(16:0/18:3)		chebi:64424		hmdb	HMDB07974;	;formula	C42H78NO8P;	;lipid_maps_instance	LMGP01010598
chebi:97670				2-[(3S,6aS,8S,10aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		C31H34N2O6	InChI=1S/C31H34N2O6/c34-25-17-33(16-21-6-13-28-29(14-21)38-20-37-28)27-12-11-26(39-30(27)19-36-18-25)15-31(35)32-24-9-7-23(8-10-24)22-4-2-1-3-5-22/h1-10,13-14,25-27,30,34H,11-12,15-20H2,(H,32,35)/t25-,26-,27-,30+/m0/s1	OJBHRHOQEWVARJ-NJBJSMFESA-N	C1C[C@H]2[C@@H](COC[C@H](CN2CC3=CC4=C(C=C3)OCO4)O)O[C@@H]1CC(=O)NC5=CC=C(C=C5)C6=CC=CC=C6	530.613				lincs	LSM-9049;	;formula	C31H34N2O6
chebi:89503				PC(P-18:1(9Z)/18:1(11Z))		PC(18:1n9/18:1n7)	PC aa C36:2	1-(1-Enyl-oleoyl)-2-vaccenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:1w9/18:1w7)	GPCho(18:1n9/18:1n7)	GPCho(18:1/18:1)	C44H84NO7P	PQIJYJGVCKCIRT-YLCPJMBASA-N	C([C@@](CO/C=C\\CCCCCC/C=C\\CCCCCCCC)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:1n9/18:1n7)	Lecithin	PC(36:2)	GPCho(18:1w9/18:1w7)	PC(18:1/18:1)	Phosphatidylcholine(36:2)	InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19-20,22,36,39,43H,6-16,18,21,23-35,37-38,40-42H2,1-5H3/b19-17-,22-20-,39-36-/t43-/m1/s1	770.116	GPCho(36:2)	Phosphatidylcholine(18:1/18:1)	trimethyl(2-{[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato]oxy}ethyl)azanium	PC(18:1w9/18:1w7)		chebi:36313		hmdb	HMDB11308;	;pmid	24023812;	;formula	C44H84NO7P
chebi:128879				(6R,7S,8R)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C23H23N3O4/c1-30-12-2-3-16-4-6-17(7-5-16)22-19-13-25(14-21(28)26(19)20(22)15-27)23(29)18-8-10-24-11-9-18/h4-11,19-20,22,27H,12-15H2,1H3/t19-,20-,22-/m0/s1	COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4	405.447	DUFLBGPFMCCCEO-ONTIZHBOSA-N	C23H23N3O4				lincs	LSM-40431;	;formula	C23H23N3O4
chebi:52785				2-(E)-O-feruloyl-D-galactaric acid		2'-(E)-O-Feruloyl-D-galactaric acid	[H][C@@](O)(C(O)=O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(OC(=O)\\C=C\\c1ccc(O)c(OC)c1)C(O)=O	2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-D-galactaric acid	O-Feruloylgalactaric acid	386.30750	C16H18O11	JZRAOXRUPYISEN-MOEPPVLCSA-N	2'-(E)-O-Feruloylgalactaric acid	InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/b5-3+/t11-,12+,13+,14-/m1/s1		chebi:16590		beilstein	6772911;	;kegg	C03156;	;formula	C16H18O11
chebi:30722				tetraperoxidochromate(2-)		[Cr(O2)4](2-)	O1O[Cr--]112345OO1.O2O3.O4O5	FGHHNVJVXSCJBN-UHFFFAOYSA-N	InChI=1S/Cr.4O2/c;4*1-2/q+6;4*-2	CrO8	Cr(O2)4(2-)	179.99130	tetraperoxidochromate(VI)	tetraperoxidochromate(2-)				formula	CrO8
chebi:36685				chlorocarboxylic acid		chlorocarboxylic acids		chebi:33575		formula	
chebi:107148				2-amino-4-(3-ethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile		CCOC1=CC(=C2C3=C(C4=CC=CC=C4CC3)NC(=C2C#N)N)C=CC1=O	InChI=1S/C22H19N3O2/c1-2-27-19-11-14(8-10-18(19)26)20-16-9-7-13-5-3-4-6-15(13)21(16)25-22(24)17(20)12-23/h3-6,8,10-11,25H,2,7,9,24H2,1H3	CBFGLTVFUUNAQI-UHFFFAOYSA-N	357.406	C22H19N3O2				lincs	LSM-18502;	;formula	C22H19N3O2
chebi:70399				meleagrine		C23H23N5O4	InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t22-,23-/m1/s1	(3E,7aS,12aR)-6-hydroxy-3-(1H-imidazol-4-ylmethylidene)-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione	JTJJJLSLKZFEPJ-WSHSOXHMSA-N	433.45980	CON1c2ccccc2[C@]2(C=C(O)C(=O)N3\\C(=C\\c4c[nH]cn4)C(=O)N[C@]123)C(C)(C)C=C		chebi:24995	chebi:33823		cas	71751-77-4;	;wikipedia	Meleagrin;	;pmid	21053938;	;formula	C23H23N5O4;	;reaxys	5782385
chebi:89540				methyl propenyl ketone		2-Oxo-3-pentene	84.117	Pent-3-en-2-one	Methyl 1-propenyl ketone	C5H8O	InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3	3-Penten-2-one	(3E)-pent-3-en-2-one	Ethylidene acetone	O=C(C=CC)C	LABTWGUMFABVFG-UHFFFAOYSA-N	pent-3-en-2-one		chebi:51689		cas	625-33-2;	;hmdb	HMDB01184;	;formula	C5H8O;	;beilstein	1633505;	;pmid	16770722	23662795	22247601	22272978	19246253;	;reaxys	1633505
chebi:90724				AM-251		AM251	BUZAJRPLUGXRAB-UHFFFAOYSA-N	AM 251	C22H21Cl2IN4O	N=1N(C(=C(C1C(=O)NN2CCCCC2)C)C3=CC=C(C=C3)I)C4=CC=C(C=C4Cl)Cl	1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide	InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)	555.240		chebi:48613	chebi:35363	chebi:23697		wikipedia	AM251;	;lincs	LSM-4057;	;kegg	C20220;	;formula	C22H21Cl2IN4O;	;cas	183232-66-8;	;pmid	26311003	25656689	25728242	26609670	25446756	26363193	25769371	25445359	25804605	25843798	25974027	25575795	26157003	25894754	26292188	26098470	25645684	25550281	26126926	25447325;	;reaxys	7780333
chebi:119236				LSM-30685		454.560	SVRUDDLQEWNAQN-IECBHUPTSA-N	C26H34N2O5	CCOC(=O)N(C)C[C@H]1[C@@H](CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO1)[C@H](C)CO)C	InChI=1S/C26H34N2O5/c1-5-32-26(31)27(4)15-24-18(2)14-28(19(3)16-29)25(30)23-13-9-8-12-22(23)21-11-7-6-10-20(21)17-33-24/h6-13,18-19,24,29H,5,14-17H2,1-4H3/t18-,19-,24+/m1/s1				lincs	LSM-30685;	;formula	C26H34N2O5
chebi:65663				3-beta-O-(E)-coumaroyl-D:C-friedooleana-7,9(11)-dien-29-oic acid		C39H52O5	[H][C@@]12CC=C3C(=CC[C@@]4(C)[C@]5([H])C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(O)=O)[C@@]1(C)CC[C@H](OC(=O)\\C=C\\c1ccc(O)cc1)C2(C)C	600.82720	NOTQCQMXZCILJE-WYGBHMDXSA-N	(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,14,14a,14b-octadecahydropicene-2-carboxylic acid	InChI=1S/C39H52O5/c1-34(2)29-14-13-28-27(37(29,5)18-17-31(34)44-32(41)15-10-25-8-11-26(40)12-9-25)16-19-39(7)30-24-36(4,33(42)43)21-20-35(30,3)22-23-38(28,39)6/h8-13,15-16,29-31,40H,14,17-24H2,1-7H3,(H,42,43)/b15-10+/t29-,30+,31-,35+,36+,37+,38+,39-/m0/s1		chebi:36087	chebi:25384		reaxys	15864359;	;formula	C39H52O5;	;pmid	18310955
chebi:76229				ketorolac(1-)		InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/p-1	254.26070	OZWKMVRBQXNZKK-UHFFFAOYSA-M	[O-]C(=O)C1CCn2c1ccc2C(=O)c1ccccc1	C15H12NO3	rac-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate		chebi:37022	chebi:35757		formula	C15H12NO3
chebi:61123				(E)-4-(trimethylammonio)but-2-enoyl-CoA		crotonobetainyl-CoA	C28H48N8O17P3S	893.71000	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C[N+](C)(C)C	(E)-4-(trimethylammonio)but-2-enoyl-coenzyme A	crotonobetainyl-coenzyme A	WAUPBDVHJXXZGW-HXPULJKESA-O	InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p+1/b7-6+/t17-,21-,22-,23+,27-/m1/s1		chebi:17984		patent	DE10032076;	;pmid	11409545	10978161	11551212;	;formula	C28H48N8O17P3S
chebi:96785				3-(4-fluorophenyl)-1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)F)N=N2)[C@@H](C)CO	C23H33FN6O4	476.545	InChI=1S/C23H33FN6O4/c1-16-11-30(17(2)14-31)22(32)5-4-10-29-12-20(26-27-29)15-34-21(16)13-28(3)23(33)25-19-8-6-18(24)7-9-19/h6-9,12,16-17,21,31H,4-5,10-11,13-15H2,1-3H3,(H,25,33)/t16-,17-,21+/m0/s1	IBNJZESYQXVKKB-XGHQBKJUSA-N		chebi:24995		lincs	LSM-8164;	;formula	C23H33FN6O4
chebi:96620				(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		FZSLNURVQGYNPU-HYFFOGBASA-N	InChI=1S/C24H29N3O4/c1-16-14-27(17(2)15-28)24(29)21-11-19(12-26-23(21)31-22(16)13-25-3)9-8-18-6-5-7-20(10-18)30-4/h5-7,10-12,16-17,22,25,28H,13-15H2,1-4H3/t16-,17+,22-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC(=CC=C3)OC)O[C@@H]1CNC)[C@@H](C)CO	C24H29N3O4	423.506		chebi:51683		lincs	LSM-7999;	;formula	C24H29N3O4
chebi:100279				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		IERCBNABLGDWRK-YDIMBITNSA-N	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CN=CC=C3)C)OC)C	496.600	InChI=1S/C27H36N4O5/c1-6-8-25(32)29-21-10-11-22-23(13-21)36-17-19(3)31(26(33)20-9-7-12-28-14-20)15-18(2)24(35-5)16-30(4)27(22)34/h7,9-14,18-19,24H,6,8,15-17H2,1-5H3,(H,29,32)/t18-,19+,24-/m1/s1	C27H36N4O5		chebi:24995		lincs	LSM-11654;	;formula	C27H36N4O5
chebi:64469				4-nitrobenzenediazonium		p-nitrobenzeneazo	[O-][N+](=O)c1ccc(cc1)[N+]#N	4-nitrobenzenediazonium cation	150.11490	InChI=1S/C6H4N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4H/q+1	para-nitrobenzeneazo	4-nitrobenzenediazonium	4-Nitrophenyldiazonium	C6H4N3O2	ICMFHHGKLRTCBM-UHFFFAOYSA-N				cas	14368-49-1;	;pmid	13912955;	;formula	C6H4N3O2;	;reaxys	1457114
chebi:18170		chebi:9088	chebi:26624		selenic acid		selenic acid	144.97348	[H]O[Se](=O)(=O)O[H]	[SeO2(OH)2]	H2SeO4	InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)	H2O4Se	Selenic acid	QYHFIVBSNOWOCQ-UHFFFAOYSA-N	dihydroxidodioxidoselenium				cas	7783-08-6;	;pdbechem	SE4;	;kegg	C05697;	;formula	H2O4Se
chebi:45154				(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-ylidenecyanamide		{[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS(4-HYDROXYMETHYL)METHYL]-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPIN-2-YLIDENE]CYANAMIDE}	C36H38N4O4	590.71148	{(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-ylidene}cyanamide				pdbechem	Q82;	;formula	C36H38N4O4
chebi:114336				N-[[4-oxo-4-(2-pyridinylamino)butan-2-ylidene]amino]-2-pyrazinecarboxamide		SHJJUTOOKVCRCT-UHFFFAOYSA-N	C14H14N6O2	298.301	InChI=1S/C14H14N6O2/c1-10(8-13(21)18-12-4-2-3-5-17-12)19-20-14(22)11-9-15-6-7-16-11/h2-7,9H,8H2,1H3,(H,20,22)(H,17,18,21)	CC(=NNC(=O)C1=NC=CN=C1)CC(=O)NC2=CC=CC=N2		chebi:37622		lincs	LSM-25796;	;formula	C14H14N6O2
chebi:38177				methoxy-1,3,5-triazine		methoxy-1,3,5-triazines		chebi:35618		formula	
chebi:69198				3'-deoxyepisappanol		IYAYKNOVHBOSPH-HZPDHXFCSA-N	C16H16O5	O[C@@H]1c2ccc(O)cc2OC[C@]1(O)Cc1ccc(O)cc1	(3R,4R)-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-3,4,7-triol	InChI=1S/C16H16O5/c17-11-3-1-10(2-4-11)8-16(20)9-21-14-7-12(18)5-6-13(14)15(16)19/h1-7,15,17-20H,8-9H2/t15-,16-/m1/s1	288.29520				pmid	21800859;	;formula	C16H16O5;	;reaxys	6066395
chebi:102594				N-[(4R,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		InChI=1S/C27H41N3O5/c1-18-14-30(15-20-5-6-20)19(2)17-35-24-8-7-22(28-26(31)21-9-11-34-12-10-21)13-23(24)27(32)29(3)16-25(18)33-4/h7-8,13,18-21,25H,5-6,9-12,14-17H2,1-4H3,(H,28,31)/t18-,19-,25-/m1/s1	C27H41N3O5	WQZORWGHLUMPIH-MPCDZSKCSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4CC4	487.633		chebi:24995		lincs	LSM-13941;	;formula	C27H41N3O5
chebi:121203				5-[2-[(2-chloro-6-fluorophenyl)methoxyimino]ethyl]-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thio]-4-isothiazolecarbonitrile		InChI=1S/C19H10Cl2F4N4OS2/c20-13-2-1-3-15(22)12(13)9-30-28-5-4-16-11(7-26)17(29-32-16)31-18-14(21)6-10(8-27-18)19(23,24)25/h1-3,5-6,8H,4,9H2	C1=CC(=C(C(=C1)Cl)CON=CCC2=C(C(=NS2)SC3=C(C=C(C=N3)C(F)(F)F)Cl)C#N)F	C19H10Cl2F4N4OS2	GJAQSWVFYUZJGE-UHFFFAOYSA-N	521.341		chebi:35683		lincs	LSM-32646;	;formula	C19H10Cl2F4N4OS2
chebi:69011				3beta,22S-dihydroxytirucalla-7,24-dien-23-one		456.70030	C[C@@H]([C@H](O)C(=O)C=C(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	C30H48O3	(3beta,13alpha,14beta,17alpha,20R,22S)-3,22-dihydroxylanosta-7,24-dien-23-one	InChI=1S/C30H48O3/c1-18(2)17-23(31)26(33)19(3)20-11-15-30(8)22-9-10-24-27(4,5)25(32)13-14-28(24,6)21(22)12-16-29(20,30)7/h9,17,19-21,24-26,32-33H,10-16H2,1-8H3/t19-,20+,21+,24+,25+,26+,28-,29+,30-/m1/s1	VLJVSIPTYGANIN-YWCQBWSOSA-N				pmid	21954912;	;formula	C30H48O3;	;reaxys	8660827
chebi:9428				tectoridin		Shekanin	CNOURESJATUGPN-UDEBZQQRSA-N	5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside	COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O	C22H22O11	InChI=1S/C22H22O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-2-4-10(24)5-3-9/h2-6,8,14,17,19-20,22-24,26-29H,7H2,1H3/t14-,17-,19+,20-,22-/m1/s1	462.40350		chebi:38756	chebi:22798	chebi:74630	chebi:38755		wikipedia	Tectoridin;	;kegg	C10533;	;formula	C22H22O11;	;lipid_maps_instance	LMPK12050372;	;cas	611-40-5;	;pmid	24252334	25920391;	;knapsack	C00002576;	;reaxys	6991307
chebi:33720				carbohydrate acid		carbohydrate acids	carbohydrate acid		chebi:33575		formula	
chebi:129002				LSM-40554		NAOWZUCOFVWKRA-RZFNWQHOSA-N	377.480	InChI=1S/C23H27N3O2/c1-3-5-16-7-8-20-19(12-16)23-18(21(15-27)25(20)2)9-11-26(23)22(28)13-17-6-4-10-24-14-17/h3-8,10,12,14,18,21,23,27H,9,11,13,15H2,1-2H3/t18-,21+,23-/m1/s1	CC=CC1=CC2=C(C=C1)N([C@H]([C@@H]3[C@H]2N(CC3)C(=O)CC4=CN=CC=C4)CO)C	C23H27N3O2				lincs	LSM-40554;	;formula	C23H27N3O2
chebi:15795		chebi:26352	chebi:14954	chebi:8586		protoaphin aglucone		Protoaphin aglucone	InChI=1S/C30H28O11/c1-8-17-23(26(35)10(3)40-8)20(13-5-12(31)6-14(32)19(13)28(17)37)21-15(33)7-16(34)22-24(21)30(39)25-18(29(22)38)9(2)41-11(4)27(25)36/h5-11,26-27,31-37H,1-4H3/t8-,9-,10-,11-,26-,27-/m1/s1	protaphin aglycone	KLZOEWZFKUESNU-UYFDZFGUSA-N	(1R,1'R,3R,3'R,4S,4'S)-4,4',7,7',9,9',10-heptahydroxy-1,1',3,3'-tetramethyl-3,3',4,4'-tetrahydro-1H,1'H-5,6'-binaphtho[2,3-c]pyran-5',10'-dione	protaphin aglucone	564.53670	C30H28O11	protoaphin aglycone	C[C@H]1O[C@H](C)C2=C([C@@H]1O)C(=O)c1c(c(O)cc(O)c1-c1c3[C@H](O)[C@@H](C)O[C@H](C)c3c(O)c3c(O)cc(O)cc13)C2=O		chebi:48129	chebi:25830		kegg	C02879;	;formula	C30H28O11
chebi:37036				purine 2'-deoxyribonucleoside 5'-diphosphate		purine 2'-deoxyribonucleoside 5'-diphosphates		chebi:26387	chebi:16350		formula	
chebi:75383				(R)-monastrol		CCOC(=O)C1=CNC(=S)N[C@@H]1c1cccc(O)c1	InChI=1S/C13H14N2O3S/c1-2-18-12(17)10-7-14-13(19)15-11(10)8-4-3-5-9(16)6-8/h3-7,11,16H,2H2,1H3,(H2,14,15,19)/t11-/m1/s1	278.32700	FWSZRPKKIUBRGU-LLVKDONJSA-N	ethyl (4R)-4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate	C13H14N2O3S		chebi:75382		reaxys	8497709;	;formula	C13H14N2O3S
chebi:74801				Ser-Ala		SSJMZMUVNKEENT-IMJSIDKUSA-N	InChI=1S/C6H12N2O4/c1-3(6(11)12)8-5(10)4(7)2-9/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m0/s1	L-seryl-L-alanine	C6H12N2O4	serylalanine	176.17050	SA	L-Ser-L-Ala	Serinyl-Alanine	C[C@H](NC(=O)[C@@H](N)CO)C(O)=O		chebi:46761		hmdb	HMDB29032;	;reaxys	1725823;	;formula	C6H12N2O4
chebi:61691				benzenamine sulfate		o-sulphoaminobenzene	BEHLMOQXOSLGHN-UHFFFAOYSA-N	InChI=1S/C6H7NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h1-5,7H,(H,8,9,10)	phenylsulfamic acid	sulfophenylamine	C6H7NO3S	N-phenylsulfamic acid	phenylamidosulfuric acid	OS(=O)(=O)Nc1ccccc1	Phenyl-amidoschwefelsaeure	173.19000	aniline sulfate		chebi:35719		kegg	C06011;	;reaxys	2209482;	;formula	C6H7NO3S
chebi:11893				3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanate		[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC([O-])=O	405.54758	3alpha,12alpha-dihydroxy-7-oxo-5beta-cholan-24-oate	InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1	3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanate	RHCPKKNRWFXMAT-RRWYKFPJSA-M	C24H37O5		chebi:36235	chebi:47789		formula	C24H37O5
chebi:52169		chebi:90317		nile red		318.370	InChI=1S/C20H18N2O2/c1-3-22(4-2)13-9-10-16-18(11-13)24-19-12-17(23)14-7-5-6-8-15(14)20(19)21-16/h5-12H,3-4H2,1-2H3	C20H18N2O2	C=12C=CC(=CC1OC=3C(=N2)C4=C(C(C3)=O)C=CC=C4)N(CC)CC	VOFUROIFQGPCGE-UHFFFAOYSA-N	9-(diethylamino)-5H-benzo[a]phenoxazin-5-one		chebi:3992		cas	7385-67-3;	;beilstein	279110;	;pmid	26388510	26101111	25788982	25703359	26537552	26304341	26117599	25948336	25645845	25874421	25671716	25440085	26318032;	;formula	C20H18N2O2;	;reaxys	279110
chebi:85856				CDP-1,2-dioleoyl-sn-glycerol		WVVFFOKRFKIBHD-RFROFZNGSA-N	InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h17-20,35-36,40-41,45-47,54-55H,3-16,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b19-17-,20-18-/t40-,41-,45-,46-,47-/m1/s1	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1006.14710	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-cytidine-5'-diphosphate	5'-O-[({[(2R)-2,3-bis{[(9Z)-octadec-9-enoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]cytidine	C48H85N3O15P2		chebi:17962		formula	C48H85N3O15P2
chebi:35628				(6-methoxy-2-naphthyl)acetic acid		6-methoxynaphth-2-ylacetic acid	6-MNAA	PHJFLPMVEFKEPL-UHFFFAOYSA-N	216.23260	COc1ccc2cc(CC(O)=O)ccc2c1	6-Methoxy-2-naphthylacetic acid	InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)	C13H12O3	(6-methoxynaphthalen-2-yl)acetic acid		chebi:48851	chebi:25384		cas	23981-47-7;	;beilstein	2371586;	;pmid	19204080	11022916	18651608	11387968;	;formula	C13H12O3;	;reaxys	2371586
chebi:116653				N-(3,4-dimethoxyphenyl)-4-[(4-phenyl-1-piperazinyl)methyl]benzamide		431.528	C26H29N3O3	InChI=1S/C26H29N3O3/c1-31-24-13-12-22(18-25(24)32-2)27-26(30)21-10-8-20(9-11-21)19-28-14-16-29(17-15-28)23-6-4-3-5-7-23/h3-13,18H,14-17,19H2,1-2H3,(H,27,30)	COC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C4=CC=CC=C4)OC	ZRCMGZIIVNVXJQ-UHFFFAOYSA-N		chebi:22702		lincs	LSM-28108;	;formula	C26H29N3O3
chebi:9555				tioguanine		C5H5N5S	6-Mercaptoguanine	tioguanina	ThG	2-Aminopurine-6(1H)-thione	Thioguanine	2-Amino-1,7-dihydro-6H-purine-6-thione	TG	Nc1nc2[nH]cnc2c(=S)[nH]1	2-amino-1,9-dihydropurine-6-thione	Tioguanin	tioguanine	WYWHKKSPHMUBEB-UHFFFAOYSA-N	tioguaninum	167.19200	6-TG	2-amino-1,9-dihydro-6H-purine-6-thione	6-Mercapto-2-aminopurine	2-Amino-6-merkaptopurin	2-Amino-6-purinethiol	2-Amino-6-mercaptopurine	2-Amino 6MP	InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)	2-Aminopurin-6-thiol	6-Thioguanine	2-Aminopurine-6-thiol				wikipedia	Thioguanine;	;lincs	LSM-6723;	;kegg	C07648	D08603;	;pdbechem	DX4;	;formula	C5H5N5S;	;cas	154-42-7;	;drugbank	DB00352;	;reaxys	1074099;	;pmid	22646133	22280519	22261533	23259153	22983983	23377192	22178190	21803983	22563779	23377281	23261807	23393198	22245861	22822082;	;knapsack	C00018807;	;metacyc	CPD-5721
chebi:118924				2-fluoro-N-[(2R,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzamide		RDGNRWNQTDLRBG-LZQZEXGQSA-N	C22H29FN4O4	432.489	InChI=1S/C22H29FN4O4/c23-17-6-2-1-5-16(17)21(29)24-18-8-7-15(31-19(18)14-28)9-12-27-13-20(25-26-27)22(30)10-3-4-11-22/h1-2,5-6,13,15,18-19,28,30H,3-4,7-12,14H2,(H,24,29)/t15-,18-,19+/m1/s1	C1CCC(C1)(C2=CN(N=N2)CC[C@H]3CC[C@H]([C@@H](O3)CO)NC(=O)C4=CC=CC=C4F)O				lincs	LSM-30373;	;formula	C22H29FN4O4
chebi:127146				N'-(2-aminophenyl)-N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		607.785	GUMGJXGNMICTIG-OXYPMYLPSA-N	InChI=1S/C34H49N5O5/c1-23-19-39(24(2)22-40)34(43)18-26-17-27(15-16-30(26)44-31(23)21-38(3)20-25-13-14-25)36-32(41)11-5-4-6-12-33(42)37-29-10-8-7-9-28(29)35/h7-10,15-17,23-25,31,40H,4-6,11-14,18-22,35H2,1-3H3,(H,36,41)(H,37,42)/t23-,24+,31+/m1/s1	C34H49N5O5	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO				lincs	LSM-38708;	;formula	C34H49N5O5
chebi:125960				N-[[(2R,3R,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]propanamide		330.422	C19H26N2O3	USKATFAIQYPQIB-XYJFISCASA-N	InChI=1S/C19H26N2O3/c1-2-17(23)20-11-15-18(13-7-4-3-5-8-13)16(12-22)21(15)19(24)14-9-6-10-14/h3-5,7-8,14-16,18,22H,2,6,9-12H2,1H3,(H,20,23)/t15-,16-,18+/m0/s1	CCC(=O)NC[C@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3				lincs	LSM-37527;	;formula	C19H26N2O3
chebi:83704				1-O-[alpha-D-galactosyl-(1->2)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine		Gal(alpha1->2)GalCer	QGNQKNUFWVVKJF-ZRFVMKQHSA-N	1020.46300	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	N-[(2S,3S,4R)-1-{[alpha-D-galactopyranosyl-(1->2)-alpha-D-galactopyranosyl]oxy}-3,4-dihydroxyoctadecan-2-yl]hexacosanamide	InChI=1S/C56H109NO14/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-47(61)57-43(48(62)44(60)38-36-34-32-30-28-16-14-12-10-8-6-4-2)42-68-56-54(52(66)50(64)46(41-59)70-56)71-55-53(67)51(65)49(63)45(40-58)69-55/h43-46,48-56,58-60,62-67H,3-42H2,1-2H3,(H,57,61)/t43-,44+,45+,46+,48-,49-,50-,51-,52-,53+,54+,55+,56-/m0/s1	C56H109NO14	N-[(2S,3S,4R)-1-{[2-O-(alpha-D-galactopyranosyl)-alpha-D-galactopyranosyl]oxy}-3,4-dihydroxyoctadecan-2-yl]hexacosanamide		chebi:59389		pmid	21576321	19502056;	;formula	C56H109NO14
chebi:66855				phosphatidylcholine 34:0		PC 34:0	C42H84NO8P	PC(34:0)	phosphatidylcholine(34:0)	762.09202	GPCho(34:0)		chebi:57643		formula	C42H84NO8P
chebi:8901				Rotundioside B		InChI=1S/C54H88O26S/c1-49(2)14-16-54(17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(80-81(69,70)71)50(3,4)29(51)10-13-53(30,52)7)48(68)79-46-42(67)38(63)35(60)28(77-46)22-73-47-43(39(64)33(58)26(20-56)75-47)78-45-41(66)37(62)34(59)27(76-45)21-72-44-40(65)36(61)32(57)25(19-55)74-44/h8,24-47,55-67H,9-22H2,1-7H3,(H,69,70,71)/p-1/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47+,51-,52+,53+,54-/m0/s1	C54H87O26S	ZUXZMGHPLSOYHC-JYJHDFCMSA-M	1184.321	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OS([O-])(=O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	Rotundioside B				cas	99633-18-8;	;kegg	C08973;	;knapsack	C00003547;	;formula	C54H87O26S
chebi:16660		chebi:406	chebi:18759	chebi:41985	chebi:11053		(S)-4-hydroxymandelonitrile		C8H7NO2	InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1	149.14672	(S)-4-hydroxymandelonitrile	(S)-4-Hydroxymandelonitrile	HOOOPXDSCKBLFG-MRVPVSSYSA-N	O[C@H](C#N)c1ccc(O)cc1	(2S)-hydroxy(4-hydroxyphenyl)acetonitrile		chebi:18115		pdbechem	DHR;	;kegg	C03742;	;formula	C8H7NO2;	;cas	13093-65-7;	;drugbank	DB03430;	;reaxys	3589471
chebi:99603				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-methoxybenzenesulfonamide		COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)N5CCCCC5	InChI=1S/C26H32N2O7S/c1-33-18-6-5-7-20(13-18)36(31,32)27-17-8-9-23-21(12-17)22-14-19(34-24(16-29)26(22)35-23)15-25(30)28-10-3-2-4-11-28/h5-9,12-13,19,22,24,26-27,29H,2-4,10-11,14-16H2,1H3/t19-,22+,24-,26-/m0/s1	RXCSFWYPJHKPEM-SFUHPXFESA-N	516.609	C26H32N2O7S		chebi:35358		lincs	LSM-10982;	;formula	C26H32N2O7S
chebi:70292				Coniochaeton A		230.21610	Cc1cc(O)c2c(c1)oc1CCC(=O)c1c2=O	C13H10O4	InChI=1S/C13H10O4/c1-6-4-8(15)12-10(5-6)17-9-3-2-7(14)11(9)13(12)16/h4-5,15H,2-3H2,1H3	8-hydroxy-6-methyl-2,3-dihydrocyclopenta[b]chromene-1,9-dione	TWADCDOVRHDLAF-UHFFFAOYSA-N				pmid	21082806;	;formula	C13H10O4
chebi:90109				L-3-sulfolactaldehyde(1-)		GVEIZEMJOBQMCQ-VKHMYHEASA-M	(2S)-2-hydroxy-3-oxopropane-1-sulfonate	C3H5O5S	InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h1,3,5H,2H2,(H,6,7,8)/p-1/t3-/m0/s1	[O-]S(C[C@H](C(=O)[H])O)(=O)=O	153.135	(2S)-3-sulfolactaldehyde(1-)	(S)-3-sulfolactaldehyde		chebi:77135		metacyc	CPD-18718;	;formula	C3H5O5S
chebi:72793				HETrE		hydroxyeicosatrienoic acid	C20H34O3	hydroxyeicosatrienoic acids	hydroxyicosatrienoic acids	322.48220	hydroxyicosatrienoic acid		chebi:15904	chebi:24654	chebi:26208		formula	C20H34O3
chebi:97863				(2R,3R,3aS,9bS)-N-benzyl-3-(hydroxymethyl)-1-(2-methoxyacetyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		411.452	C22H25N3O5	InChI=1S/C22H25N3O5/c1-30-13-19(28)25-20-15(11-24-17(20)8-5-9-18(24)27)16(12-26)21(25)22(29)23-10-14-6-3-2-4-7-14/h2-9,15-16,20-21,26H,10-13H2,1H3,(H,23,29)/t15-,16-,20+,21-/m1/s1	DTBBLQRMWRNBOL-WWEWDKITSA-N	COCC(=O)N1[C@H]2[C@H](CN3C2=CC=CC3=O)[C@H]([C@@H]1C(=O)NCC4=CC=CC=C4)CO		chebi:22475		lincs	LSM-9242;	;formula	C22H25N3O5
chebi:122717				1-[(4R,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	C26H33FN4O5	PGRNYZHGQKBFKV-SRGWNRLKSA-N	500.563	InChI=1S/C26H33FN4O5/c1-16-13-31(18(3)32)17(2)15-36-23-11-10-19(12-20(23)25(33)30(4)14-24(16)35-5)28-26(34)29-22-9-7-6-8-21(22)27/h6-12,16-17,24H,13-15H2,1-5H3,(H2,28,29,34)/t16-,17+,24-/m0/s1		chebi:24995		lincs	LSM-34160;	;formula	C26H33FN4O5
chebi:37041		chebi:21750	chebi:7306		N-methyl-2-oxoglutaramic acid		5-(methylamino)-2,5-dioxopentanoic acid	C6H9NO4	InChI=1S/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)	N-Methyl-2-oxoglutaramate	159.14000	MOIJYNHJLPUMNX-UHFFFAOYSA-N	CNC(=O)CCC(=O)C(O)=O		chebi:35910		beilstein	1776489;	;kegg	C03623;	;formula	159.14000	C6H9NO4
chebi:91059				N-benzoyl-D-phenylalanine 2-naphthylamide		InChI=1S/C26H22N2O2/c29-25(21-12-5-2-6-13-21)28-24(17-19-9-3-1-4-10-19)26(30)27-23-16-15-20-11-7-8-14-22(20)18-23/h1-16,18,24H,17H2,(H,27,30)(H,28,29)/t24-/m1/s1	C=1(C[C@H](C(NC=2C=CC3=C(C2)C=CC=C3)=O)NC(=O)C=4C=CC=CC4)C=CC=CC1	N-benzoyl-D-phenylalanine beta-naphthylamide	UYXGHMPRWWMUID-XMMPIXPASA-N	Nalpha-benzoyl-N-naphthalen-2-yl-D-phenylalaninamide	C26H22N2O2	394.466		chebi:91057		formula	C26H22N2O2
chebi:38667				purinemonocarboxylic acid		purinemonocarboxylic acids		chebi:25384		
chebi:17278		chebi:1692	chebi:20666	chebi:12178		5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol		InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1	(3alpha,5beta,7alpha,12alpha)-cholestane-3,7,12,26-tetrol	5beta-cholestane-3alpha,7alpha,12alpha,26-tetraol	5beta-Cholestane-3alpha,7alpha,12alpha,26-tetraol	cholestane-3,7,12,26-tetrol	C27H48O4	5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol	436.66762	cholestane-3,7,12,27-tetrol	5beta-Cholestane-3alpha,7alpha,12alpha,26-tetrol	5beta-cholestane 3alpha,7alpha,12alpha,27-tetrol	XJZGNVBLVFOSKJ-XZULNKEGSA-N	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)CO	3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane	cholestane-3,7,12,26(27)-tetrol		chebi:36835		beilstein	6225599;	;cas	862-53-3;	;kegg	C05446;	;formula	C27H48O4;	;lipid_maps_instance	LMST04030014
chebi:104501				N-[(4S,7R,8S)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3CCCC3)C	InChI=1S/C25H41N3O5S/c1-6-34(30,31)26-21-11-12-23-22(13-21)25(29)27(4)16-24(32-5)18(2)14-28(19(3)17-33-23)15-20-9-7-8-10-20/h11-13,18-20,24,26H,6-10,14-17H2,1-5H3/t18-,19+,24-/m1/s1	495.677	CQIKJOZGEFZHGH-YDIMBITNSA-N	C25H41N3O5S		chebi:24995		lincs	LSM-15865;	;formula	C25H41N3O5S
chebi:124178				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		C32H43F3N4O5	VDKWAALVTQXHLB-SGQNLQFHSA-N	620.704	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	InChI=1S/C32H43F3N4O5/c1-22-18-39(23(2)21-40)31(42)17-25-16-27(36-30(41)10-11-38-12-14-43-15-13-38)8-9-28(25)44-29(22)20-37(3)19-24-4-6-26(7-5-24)32(33,34)35/h4-9,16,22-23,29,40H,10-15,17-21H2,1-3H3,(H,36,41)/t22-,23-,29+/m1/s1				lincs	LSM-35620;	;formula	C32H43F3N4O5
chebi:17371		chebi:6626	chebi:14551	chebi:25104		macrocin		902.07350	3(sup C)-O-Demethyltylosin	[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy]-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2-O-methyl-beta-D-allopyranoside	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(\\C)=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC	InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1	Macrocin	UFUYRGNJTFAODM-HQCAVAADSA-N	C45H75NO17	Tylosin C		chebi:25105	chebi:25022	chebi:17478	chebi:51689		wikipedia	Macrocin;	;cas	11049-15-3;	;kegg	C00744;	;formula	C45H75NO17;	;beilstein	6468979;	;reaxys	6468979;	;knapsack	C00018716
chebi:99953				LSM-11332		C25H30N4O4	PKPWMBUSHHCIMQ-SQMBMXPBSA-N	C1CCN(C1)CCNC(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@@H]2N3C(=O)C5=CC=CC=C5)CO	InChI=1S/C25H30N4O4/c30-16-18-20-15-28-19(9-6-10-21(28)31)23(29(20)25(33)17-7-2-1-3-8-17)22(18)24(32)26-11-14-27-12-4-5-13-27/h1-3,6-10,18,20,22-23,30H,4-5,11-16H2,(H,26,32)/t18-,20-,22+,23+/m1/s1	450.531		chebi:22702		lincs	LSM-11332;	;formula	C25H30N4O4
chebi:30621				diarsenic trioxide		O1[As]2O[As]3O[As]1O[As](O2)O3	KTTMEOWBIWLMSE-UHFFFAOYSA-N	InChI=1S/As4O6/c5-1-6-3-8-2(5)9-4(7-1)10-3	Diarsenic oxide	tricyclo[3.3.1.1(3,7)]tetraarsoxane	Acide arsenieux	arsenic(III) oxide	Arsenic blanc	White arsenic	Arsenigen saure	Arsenous oxide	diarsenic trioxide	As2O3	Anhydride arsenieux	395.68280	As4O6	Arsenous oxide anhydride	Arsenic trioxide				wikipedia	Arsenic_trioxide;	;kegg	D02106;	;gmelin	35185;	;formula	As4O6;	;cas	1327-53-3;	;drugbank	DB01169;	;pmid	25627637	25577250	25042713	25444910	17286223	25436934	11585900	24993472	17178007;	;reaxys	16502683
chebi:64356				pregabalin		C8H17NO2	Lyrica	pregabalin	3-Isobutyl GABA	InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1	159.22610	CC(C)C[C@H](CN)CC(O)=O	(3S)-3-(aminomethyl)-5-methylhexanoic acid	(S)-3-Isobutyl GABA	AYXYPKUFHZROOJ-ZETCQYMHSA-N		chebi:33707		wikipedia	Pregabalin;	;kegg	D02716;	;formula	C8H17NO2;	;drugbank	DB00230;	;cas	148553-50-8;	;patent	EP2418194	US6359169	EP1178034	US2008311635;	;reaxys	8404778;	;pmid	22473300	22345870	22362672	22366121	22431439	22424859	22339078	22413436	22415535	22468635	22404404	22448469	22449111	22459341	22476240	22473872	22480279	22415534	22470326
chebi:16467		chebi:42927	chebi:13077	chebi:21235	chebi:6185		L-arginine		L-(+)-arginine	C6H14N4O2	InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1	N[C@@H](CCCNC(N)=N)C(O)=O	(2S)-2-amino-5-guanidinopentanoic acid	arginine	L-arginine	L-Arginin	ODKSFYDXXFIFQN-BYPYZUCNSA-N	(S)-2-amino-5-guanidinopentanoic acid	L-Arginine	(S)-2-Amino-5-guanidinovaleric acid	Arg	R	174.20100	(2S)-2-amino-5-(carbamimidamido)pentanoic acid	L-Arg		chebi:24318	chebi:83813	chebi:29016	chebi:15705		wikipedia	L-arginine;	;pdbechem	GND	ARG;	;kegg	D02982	C00062;	;formula	C6H14N4O2;	;beilstein	1725413;	;metacyc	ARG;	;ecmdb	ECMDB00517;	;reaxys	1725413;	;cas	74-79-3;	;hmdb	HMDB00517;	;ymdb	YMDB00592;	;gmelin	83283;	;drugbank	DB00125;	;knapsack	C00001340;	;pmid	22652429	22439203	22425811	22251130	15016745	22667467	16416365	19030957	17439666	22179117	21814794	22619480	22553931	22361732	11139824	11898853	17168727	16056256	15465805	22626826	10848923	8070089	22243793	21600268	12812828	11300497	22709481	22428068
chebi:111471				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		C30H39N3O7	553.648	NQBSYXGUJZNUSC-DVHCVUMVSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	InChI=1S/C30H39N3O7/c1-19-14-33(20(2)17-34)30(36)23-5-4-6-24(31-29(35)22-9-11-37-12-10-22)28(23)40-27(19)16-32(3)15-21-7-8-25-26(13-21)39-18-38-25/h4-8,13,19-20,22,27,34H,9-12,14-18H2,1-3H3,(H,31,35)/t19-,20-,27+/m1/s1				lincs	LSM-22927;	;formula	C30H39N3O7
chebi:89499				Ursodeoxycholic acid 3-sulfate		(3a,5b,7b)-7-hydroxy-3-(sulfooxy)-Cholan-24-oate	(3a,5b,7b)-7-hydroxy-3-(sulfooxy)-Cholan-24-oic acid	WHMOBEGYTDWMIG-ROKSHQGPSA-N	InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15?,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1	472.637	C24H40O7S	(4R)-4-[(1S,2S,5S,9S,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid	Ursodeoxycholic acid 3-sulphate	C1C[C@@H](CC2C[C@H](O)[C@]3([C@@]4(CC[C@H]([C@@H](CCC(=O)O)C)[C@@]4(C)CC[C@@]3([C@@]12C)[H])[H])[H])OS(=O)(=O)O				cas	68780-73-4;	;hmdb	HMDB02642;	;pmid	7320139	22664055	3675701	16949895;	;formula	C24H40O7S
chebi:17250		chebi:28186	chebi:11585	chebi:19611	chebi:20327	chebi:1128	chebi:1797		2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid		InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)	OC(=O)CC(O)(CC(=O)C(O)=O)C(O)=O	220.13360	2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid	2-Hydroxy-4-oxobutane-1,2,4-tricarboxylate	C7H8O8	RQMCNDRMPZBEOD-UHFFFAOYSA-N		chebi:27093		kegg	C04115;	;formula	C7H8O8
chebi:67650				(+)-(7S,8R,8'R)-5,5'-dimethoxylariciresinol		C22H28O8	4-[(2S,3R,4R)-4-(4-hydroxy-3,5-dimethoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2,6-dimethoxyphenol	HBBWYJVDBFYNOP-AYSMAOOMSA-N	420.45290	COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O	InChI=1S/C22H28O8/c1-26-16-6-12(7-17(27-2)20(16)24)5-14-11-30-22(15(14)10-23)13-8-18(28-3)21(25)19(9-13)29-4/h6-9,14-15,22-25H,5,10-11H2,1-4H3/t14-,15-,22+/m0/s1		chebi:15734	chebi:51681		pmid	21469695;	;formula	C22H28O8;	;reaxys	4827002
chebi:44653				N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE		UYJZZVDLGDDTCL-UHFFFAOYSA-N	[H]N(c1c([H])c([H])c2n([H])c(=O)c3c([H])c([H])c([H])c([H])c3c2c1[H])C(=O)C([H])([H])N(C([H])([H])[H])C([H])([H])[H]	N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE	N~2~,N~2~-dimethyl-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)glycinamide	295.33590	InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)	C17H17N3O2				lincs	LSM-4937;	;pdbechem	P34;	;formula	C17H17N3O2
chebi:119907				5-(2-furanyl)-N-(3-pyridinylmethyl)-3-isoxazolecarboxamide		C14H11N3O3	InChI=1S/C14H11N3O3/c18-14(16-9-10-3-1-5-15-8-10)11-7-13(20-17-11)12-4-2-6-19-12/h1-8H,9H2,(H,16,18)	C1=CC(=CN=C1)CNC(=O)C2=NOC(=C2)C3=CC=CO3	NZMDZPXWHISYGX-UHFFFAOYSA-N	269.256				lincs	LSM-31351;	;formula	C14H11N3O3
chebi:62424				UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uloseuronic acid		InChI=1S/C17H23N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-9,11-14,16,23,25-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8-,9-,11+,12-,13+,14-,16-/m1/s1	C17H23N3O18P2	CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)C1=O)C(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	uridine 5'-[3-(2-acetamido-3-amino-2,3-dideoxy-alpha-D-ribo-hex-3-ulosepyranuronic acid) dihydrogen diphosphate]	619.32130	FQYJGWJSECSVLP-AZKAKUJRSA-N		chebi:35262		formula	C17H23N3O18P2
chebi:52984				trans-2-hexacosenoic acid		(E)-hexacos-2-enoic acid	trans-2-Hexacosensaeure	26:1, n-24 trans	C26:1, n-24 trans	394.67400	HMFPLNNQWZGXAH-OCOZRVBESA-N	InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h24-25H,2-23H2,1H3,(H,27,28)/b25-24+	(2E)-hexacos-2-enoic acid	hexacos-2t-enoic acid	CCCCCCCCCCCCCCCCCCCCCCC\\C=C\\C(O)=O	Hexacos-2t-ensaeure	trans-hexacos-2-enoic acid	(E)-2-hexacosenoic acid	C26H50O2		chebi:52985		beilstein	1714185;	;reaxys	1714185;	;formula	C26H50O2;	;pmid	4351782
chebi:96667				1-[2-[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]ethynyl]-1-cyclopentanol		InChI=1S/C22H32N2O5S/c1-16-14-24(17(2)15-25)30(27,28)21-7-6-18(8-11-22(26)9-4-5-10-22)12-19(21)29-20(16)13-23-3/h6-7,12,16-17,20,23,25-26H,4-5,9-10,13-15H2,1-3H3/t16-,17-,20-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@@H]1CNC)[C@H](C)CO	C22H32N2O5S	LZCYHHOYYPSMEH-MBOZVWFJSA-N	436.567		chebi:35618		lincs	LSM-8046;	;formula	C22H32N2O5S
chebi:113326				3-cyclopentyl-1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C22H38N6O4	NHKODMKPZBXGEI-ABSDTBQOSA-N	450.576	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3CCCC3)N=N2)[C@@H](C)CO	InChI=1S/C22H38N6O4/c1-16-11-28(17(2)14-29)21(30)9-6-10-27-12-19(24-25-27)15-32-20(16)13-26(3)22(31)23-18-7-4-5-8-18/h12,16-18,20,29H,4-11,13-15H2,1-3H3,(H,23,31)/t16-,17-,20+/m0/s1		chebi:24995		lincs	LSM-24737;	;formula	C22H38N6O4
chebi:104423				N-[(4R,7R,8S)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		CQIKJOZGEFZHGH-KHCICDEESA-N	495.677	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3CCCC3)C	InChI=1S/C25H41N3O5S/c1-6-34(30,31)26-21-11-12-23-22(13-21)25(29)27(4)16-24(32-5)18(2)14-28(19(3)17-33-23)15-20-9-7-8-10-20/h11-13,18-20,24,26H,6-10,14-17H2,1-5H3/t18-,19-,24-/m1/s1	C25H41N3O5S		chebi:24995		lincs	LSM-15787;	;formula	C25H41N3O5S
chebi:110589				N-[(4R,7S,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		ZNOAHICTVVWKDV-NXHTTZLHSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4	C26H34N4O6	498.572	InChI=1S/C26H34N4O6/c1-15-12-30(25(32)18-6-7-18)16(2)14-35-22-9-8-19(27-24(31)21-10-17(3)36-28-21)11-20(22)26(33)29(4)13-23(15)34-5/h8-11,15-16,18,23H,6-7,12-14H2,1-5H3,(H,27,31)/t15-,16+,23+/m0/s1		chebi:24995		lincs	LSM-22034;	;formula	C26H34N4O6
chebi:65225				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp		C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranose	alphaFuc(1-2)betaGal(1-3)betaGalNAc(1-3)alphaGal	C26H45NO20	Fuca1-2Galb1-3GalNAcb1-3Gala	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranose	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactose	Fucalpha1-2Galbeta1-3GalNAcbeta1-3Galalpha	XJHQPGMMPZEBAC-UHVOSDFPSA-N	alpha-L-Fucp-(1-2)-beta-D-Galp-(1-3)-beta-D-GalpNAc-(1-3)-alpha-D-Galp	InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)25(41-6)47-22-17(37)13(33)8(3-28)44-26(22)45-20-11(27-7(2)31)24(43-10(5-30)14(20)34)46-21-15(35)9(4-29)42-23(40)19(21)39/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15-,16+,17-,18-,19+,20+,21-,22+,23-,24-,25-,26-/m0/s1	691.63020	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal				pmid	19443021	25568069;	;formula	C26H45NO20
chebi:119889				LSM-31333		InChI=1S/C19H21N3O2/c1-12-17(13-7-5-4-6-8-13)18(22-21-12)20-11-14-15(23)9-19(2,3)10-16(14)24/h4-8,11,14H,9-10H2,1-3H3,(H,21,22)	APWDKGYMBHLHFT-UHFFFAOYSA-N	C19H21N3O2	CC1=C(C(=NN1)N=CC2C(=O)CC(CC2=O)(C)C)C3=CC=CC=C3	323.390				lincs	LSM-31333;	;formula	C19H21N3O2
chebi:47069				4-chloro-L-phenylalanine		199.634	4-Cl-Phe	4-chloro-L-phenylalanine	p-chloro-L-phenylalanine	(2S)-2-amino-3-(4-chlorophenyl)propanoic acid	L-Phe(4-Cl)-OH	C9H10ClNO2	L-p-chlorophenylalanine	L-PCPA	4-Cl-Phe-OH	L-4-chlorophenylalanine	InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1	C1(C[C@@H](C(=O)O)N)=CC=C(C=C1)Cl	(2S)-2-amino-3-(4-chlorophenyl)propionic acid	NIGWMJHCCYYCSF-QMMMGPOBSA-N		chebi:83822	chebi:23129		cas	14173-39-8;	;pdbechem	200;	;pmid	2953667	22138505;	;formula	C9H10ClNO2;	;reaxys	2416150
chebi:92122				(1S,15R,18S,19S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester		354.444	BLGXFZZNTVWLAY-DKJBZYCGSA-N	InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1	C21H26N2O3	COC(=O)[C@@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O				lincs	LSM-2124;	;formula	C21H26N2O3
chebi:62867				soyasaponin III		C42H68O14	[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C	InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23+,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/m0/s1	(3beta,4beta,21alpha)-21,23-dihydroxyolean-12-en-3-yl-2-O-beta-D-galactopyranosyl-beta-D-Glucopyranosiduronic acid	OKIHRVKXRCAJFQ-AHBDIROXSA-N	(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl 2-O-beta-D-galactopyranosyl-beta-D-glucopyranosiduronic acid	796.98090				cas	55304-02-4;	;metacyc	CPD-13254;	;pmid	10985074	16503561	20350545	1367788	9501471	12951488	14769534	7685635	9581521	12706705	15113177	19338335;	;formula	C42H68O14;	;reaxys	5721861
chebi:123526				1-(3,5-dichlorophenyl)-3-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]urea		WAMQJZQECGGADK-LNLFQRSKSA-N	CC(C)C1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC(=CC(=C3)Cl)Cl	InChI=1S/C20H27Cl2N5O3/c1-12(2)18-10-27(26-25-18)6-5-16-3-4-17(19(11-28)30-16)24-20(29)23-15-8-13(21)7-14(22)9-15/h7-10,12,16-17,19,28H,3-6,11H2,1-2H3,(H2,23,24,29)/t16-,17-,19-/m0/s1	456.367	C20H27Cl2N5O3				lincs	LSM-34968;	;formula	C20H27Cl2N5O3
chebi:109279				1-(1-naphthalenylmethyl)-3-phenylurea		276.333	C18H16N2O	C1=CC=C(C=C1)NC(=O)NCC2=CC=CC3=CC=CC=C32	InChI=1S/C18H16N2O/c21-18(20-16-10-2-1-3-11-16)19-13-15-9-6-8-14-7-4-5-12-17(14)15/h1-12H,13H2,(H2,19,20,21)	VFDZNBDGZLNNHI-UHFFFAOYSA-N				lincs	LSM-20676;	;formula	C18H16N2O
chebi:75426				glycine hydroxamate		C2H6N2O2	VDBCTDQYMZSQFQ-UHFFFAOYSA-N	NCC(=O)NO	glycinehydroxamic acid	N-hydroxyglycinamide	InChI=1S/C2H6N2O2/c3-1-2(5)4-6/h6H,1,3H2,(H,4,5)	90.08120		chebi:24650		cas	5349-80-4;	;reaxys	1743018;	;formula	C2H6N2O2;	;pmid	16661433	16662358	16661039
chebi:131880				N-\{5-[2-\{4-[2-(dimethylamino)ethoxy]phenyl\}-4-(pyridin-4-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-1-ylidene\}hydroxylamine		InChI=1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30)	N(=C1CCC2=C1C=CC(=C2)C=3N=C(NC3C=4C=CN=CC4)C5=CC=C(C=C5)OCCN(C)C)O	N-{5-[2-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(pyridin-4-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-1-ylidene}hydroxylamine	MLSAQOINCGAULQ-UHFFFAOYSA-N	453.537	C27H27N5O2		chebi:24983	chebi:35618		formula	C27H27N5O2
chebi:89211				DG(18:2(9Z,12Z)/16:0/0:0)		Diacylglycerol	DAG(34:2)	DAG(18:2n6/16:0)	Diglyceride	Diacylglycerol(18:2n6/16:0)	DAG(18:2w6/16:0)	DAG(18:2/16:0)	592.934	AOSFXHKYBDUOSU-YAIZGCQRSA-N	Diacylglycerol(34:2)	(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate	DG(18:2n6/16:0)	InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38H,3-10,12,14-16,19-34H2,1-2H3/b13-11-,18-17-/t35-/m0/s1	Diacylglycerol(18:2/16:0)	C37H68O5	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O	1-Linoleoyl-2-palmitoyl-sn-glycerol	Diacylglycerol(18:2w6/16:0)	DG(18:2/16:0)	DG(34:2)	DG(18:2w6/16:0)		chebi:18035		hmdb	HMDB07243;	;pmid	20671299;	;formula	C37H68O5
chebi:62746				2-acyl-sn-glycero-3-phospho-D-myo-inositol		1-{[{[(2R)-2-(acyloxy)-2-hydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1D-myo-inositol	361.21650	2-acyl-sn-glycero-3-phosphoinositol	C10H18O12PR	OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O		chebi:62749		formula	C10H18O12PR
chebi:32125				Semduramicin sodium		UK 61689-2	Aviax (TN)	Semduramicin sodium	C45H75O16.Na				cas	119068-77-8;	;kegg	D01923;	;formula	C45H75O16.Na
chebi:16425		chebi:765	chebi:11329		16-epivellosimine		16-Epivellosimine	16-epivellosimine	292.37490	C19H20N2O	InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15-,17-,18-/m0/s1	C\\C=C1\\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@@H]3C=O	MHASSCPGKAMILD-MIOJWWSHSA-N	16-episarpagan-17-al		chebi:17478		pdbechem	EVS;	;kegg	C11633;	;formula	C19H20N2O;	;metacyc	16-EPIVELLOSIMINE;	;pmid	20392128	17404987;	;reaxys	6894765
chebi:64003				N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+)		InChI=1S/C20H22ClNO2/c1-3-8-22-9-7-15-16(11-18(23)20(24)19(15)21)17(12-22)14-6-4-5-13(2)10-14/h3-6,10-11,17,23-24H,1,7-9,12H2,2H3/p+1	344.85500	SKF 83822(1+)	SKF 83822 cation	C20H23ClNO2	6-chloro-7,8-dihydroxy-1-(3-methylphenyl)-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepinium	HLNOXCRCYMOMLA-UHFFFAOYSA-O	3-allyl-6-chloro-7,8-dihydroxy-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepinium	Cc1cccc(c1)C1C[NH+](CCc2c1cc(O)c(O)c2Cl)CC=C				formula	C20H23ClNO2
chebi:125598				2-[[5-(2-carboxyanilino)-9,10-dioxo-1-anthracenyl]amino]benzoic acid		InChI=1S/C28H18N2O6/c31-25-18-10-6-14-22(30-20-12-4-2-8-16(20)28(35)36)24(18)26(32)17-9-5-13-21(23(17)25)29-19-11-3-1-7-15(19)27(33)34/h1-14,29-30H,(H,33,34)(H,35,36)	C28H18N2O6	478.453	C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)NC5=CC=CC=C5C(=O)O	VBKQODJWSGDGNQ-UHFFFAOYSA-N		chebi:22580		lincs	LSM-37142;	;formula	C28H18N2O6
chebi:71872				phosphatidylethanolamine O-42:5 zwitterion		PE(O-42:5)	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	808.1620	PE O-42:5	C47H86NO7P	phosphatidylethanolamine(O-42:5)		chebi:68488		formula	C47H86NO7P
chebi:22678				avenic acid A		322.31176	AVA	C12H22N2O8	InChI=1S/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)	OCCC(NCCC(NCCC(O)C(O)=O)C(O)=O)C(O)=O	N-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]propyl}homoserine	QUKMQOBHQMWLLR-UHFFFAOYSA-N		chebi:27093		beilstein	4539525;	;formula	C12H22N2O8
chebi:58898				2-azaniumyl-4,5-dihydroxy-6-oxo-7-(phosphonatooxy)heptanoate(2-)		285.14520	2-amino-4,5-dihydroxy-6-oxo-7-(phosphooxy)heptanoate	OABFYXXSGQYCAM-UHFFFAOYSA-L	2-ammonio-4,5-dihydroxy-6-oxo-7-(phosphonatooxy)heptanoate	2-azaniumyl-4,5-dihydroxy-6-oxo-7-(phosphonatooxy)heptanoate	C7H12NO9P	InChI=1S/C7H14NO9P/c8-3(7(12)13)1-4(9)6(11)5(10)2-17-18(14,15)16/h3-4,6,9,11H,1-2,8H2,(H,12,13)(H2,14,15,16)/p-2	[NH3+]C(CC(O)C(O)C(=O)COP([O-])([O-])=O)C([O-])=O				formula	C7H12NO9P
chebi:108894				1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CNC)[C@H](C)CO	C24H29F3N4O4	InChI=1S/C24H29F3N4O4/c1-14-12-31(15(2)13-32)22(33)18-5-4-6-19(21(18)35-20(14)11-28-3)30-23(34)29-17-9-7-16(8-10-17)24(25,26)27/h4-10,14-15,20,28,32H,11-13H2,1-3H3,(H2,29,30,34)/t14-,15+,20-/m0/s1	494.508	KNPSDLIHJHZPLR-MDOVXXIYSA-N				lincs	LSM-20293;	;formula	C24H29F3N4O4
chebi:121431				N-phenylcarbamic acid [5-(2-chlorophenyl)-3-isoxazolyl]methyl ester		328.750	InChI=1S/C17H13ClN2O3/c18-15-9-5-4-8-14(15)16-10-13(20-23-16)11-22-17(21)19-12-6-2-1-3-7-12/h1-10H,11H2,(H,19,21)	C17H13ClN2O3	UITGCCIJHSVLSQ-UHFFFAOYSA-N	C1=CC=C(C=C1)NC(=O)OCC2=NOC(=C2)C3=CC=CC=C3Cl		chebi:23003		lincs	LSM-32874;	;formula	C17H13ClN2O3
chebi:73987				alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-)		C71H116N2O17P2	1331.63150	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O	alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,polycis-undecaprenol(2-)	SGCLPRBYAHBRPD-QOZJJACASA-L	InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)69(67(79)63(48-75)87-71)88-70-64(72-60(13)76)68(80)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69-,70-,71-/m1/s1	alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-di-trans,octa-cis-undecaprenol	2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-galactopyranose				pmid	16630548;	;formula	C71H116N2O17P2
chebi:32142				sodium citrate dihydrate		Citronensaeure,Trinatrium-Salz-Dihydrat	NLJMYIDDQXHKNR-UHFFFAOYSA-K	trisodium 2-hydroxypropane-1,2,3-tricarboxylate--water (1/2)	294.09960	O.O.[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O	C6H5O7.3Na.2H2O	InChI=1S/C6H8O7.3Na.2H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;2*1H2/q;3*+1;;/p-3	C6H9Na3O9	Sodium citrate hydrate	Sodium citrate	2-hydroxy-1,2,3-propanetricarboxylic acid trisodium salt dihydrate				cas	6132-04-3;	;beilstein	3920956;	;kegg	D01781;	;formula	C6H5O7.3Na.2H2O	C6H9Na3O9
chebi:57345				isovaleryl-CoA(4-)		CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	isopentanoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] diphosphate}	isovaleryl-coenzyme A(4-)	isopentanoyl-CoA(4-)	3-methylbutanoyl-CoA	C26H40N7O17P3S	UYVZIWWBJMYRCD-ZMHDXICWSA-J	isovaleryl-CoA tetraanion	847.61900	InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1	3-methylbutanoyl-CoA(4-)		chebi:58342		formula	C26H40N7O17P3S
chebi:74244				1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol(1-)		C47H82O13P	PI(18:0/20:4(5Z,8Z,11Z,14Z))	KRTOMQDUKGRFDJ-ZAHDIIMDSA-M	1-octadecanoyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-)	1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1D-myo-inositol)	886.11994	1-stearoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/p-1/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43-,44+,45-,46-,47-/m1/s1				formula	C47H82O13P
chebi:108588				(2S)-2-acetamido-3-(1H-indol-3-yl)propanamide		InChI=1S/C13H15N3O2/c1-8(17)16-12(13(14)18)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12,15H,6H2,1H3,(H2,14,18)(H,16,17)/t12-/m0/s1	CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N	HNGIZKAMDMBRKJ-LBPRGKRZSA-N	245.278	C13H15N3O2		chebi:51569		lincs	LSM-19966;	;formula	C13H15N3O2
chebi:106538				4-fluoro-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C27H34FN3O5	UMCPMTYKFZLTFT-QZTZHPFYSA-N	CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@H]1C)C)OC)C	499.575	InChI=1S/C27H34FN3O5/c1-6-25(32)31-14-17(2)24(35-5)15-30(4)27(34)22-12-11-21(13-23(22)36-16-18(31)3)29-26(33)19-7-9-20(28)10-8-19/h7-13,17-18,24H,6,14-16H2,1-5H3,(H,29,33)/t17-,18-,24-/m1/s1		chebi:24995		lincs	LSM-17896;	;formula	C27H34FN3O5
chebi:87597				1,3-dioxolane		1,3-dioxolane	C3H6O2	WNXJIVFYUVYPPR-UHFFFAOYSA-N	InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2	C1COCO1	Glycol methylene ether	74.07850	Formal glycol	1,3-dioxacyclopentane				cas	646-06-0;	;wikipedia	Dioxolane;	;reaxys	102453;	;formula	C3H6O2
chebi:127763				1-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-methoxyphenyl)urea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	590.668	QWIQMHSQTXUQBK-CGQTXMLISA-N	InChI=1S/C32H38N4O7/c1-20-15-36(21(2)18-37)31(38)25-6-5-7-26(34-32(39)33-23-9-11-24(40-4)12-10-23)30(25)43-29(20)17-35(3)16-22-8-13-27-28(14-22)42-19-41-27/h5-14,20-21,29,37H,15-19H2,1-4H3,(H2,33,34,39)/t20-,21+,29+/m1/s1	C32H38N4O7				lincs	LSM-39320;	;formula	C32H38N4O7
chebi:115196				2-hydroxybenzothiazole		Oc1nc2ccccc2s1	(2-mercatophenyl)carbamothioic acid gamma-lactone	151.18600	1,3-benzothiazol-2-ol	HBT	HOBT	C7H5NOS	YEDUAINPPJYDJZ-UHFFFAOYSA-N	2-hydroxy-1,3-benzothiazole	3H-Benzothiazol-2-one	2-Benzothiazolone	2(3H)-Benzothiazolone	InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)	2-Benzothiazolol		chebi:45993		beilstein	742522;	;cas	934-34-9;	;pmid	9544213	18568896	15750776	23224221;	;formula	C7H5NOS;	;reaxys	742522
chebi:98372				LSM-9751		UYIXVJNNAXNMSD-UDCNLSRBSA-N	C28H35N3O6S	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=C(ON=C4C)C)[C@H](C)CO	InChI=1S/C28H35N3O6S/c1-18-14-31(19(2)16-32)28(33)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-36-26(18)15-30(5)38(34,35)27-20(3)29-37-21(27)4/h6-13,18-19,26,32H,14-17H2,1-5H3/t18-,19-,26+/m1/s1	541.661				lincs	LSM-9751;	;formula	C28H35N3O6S
chebi:78882				1-(alk-1-enyl)-2-acylglycero-3-phospho-L-serine(1-)		[NH3+][C@@H](COP([O-])(=O)OCC(COC=C[*])OC([*])=O)C([O-])=O	C9H13NO9PR2		chebi:78224		formula	C9H13NO9PR2
chebi:104506				N-[(5R,6R,9R)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		OGUHNRNBJHRPNW-PNCHPQGNSA-N	C26H40N4O5	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	InChI=1S/C26H40N4O5/c1-17-13-30(24(31)15-28(3)4)18(2)16-35-22-12-20(27-25(32)19-8-7-9-19)10-11-21(22)26(33)29(5)14-23(17)34-6/h10-12,17-19,23H,7-9,13-16H2,1-6H3,(H,27,32)/t17-,18-,23+/m1/s1	488.621		chebi:24995		lincs	LSM-15870;	;formula	C26H40N4O5
chebi:103964				2-(2-benzofuranyl)-4,5-dihydro-1H-imidazole		186.210	C11H10N2O	InChI=1S/C11H10N2O/c1-2-4-9-8(3-1)7-10(14-9)11-12-5-6-13-11/h1-4,7H,5-6H2,(H,12,13)	C1CN=C(N1)C2=CC3=CC=CC=C3O2	YTJOHEUHUVBKSB-UHFFFAOYSA-N				lincs	LSM-15317;	;formula	C11H10N2O
chebi:28344		chebi:3661	chebi:23206		5,6beta-epoxy-5alpha-cholestan-3beta-ol		5,6beta-epoxy-5alpha-cholestan-3beta-ol	Cholesterol-5alpha,6beta-epoxide	[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@@]44C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1	PRYIJAGAEJZDBO-RUXQDQFYSA-N	402.65294	5alpha,6beta-Epoxycholestan-3beta-ol	C27H46O2		chebi:32955	chebi:36836		cas	114246-94-5;	;kegg	C05419;	;formula	C27H46O2
chebi:68731				chaetoglobosin E		InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,23,25-26,28,30,33,35,38H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7+,18-14+/t17-,23-,25-,26-,28-,30+,32+/m0/s1	(3S,3aR,6S,6aR,7E,10S,11E,14S,17aR)-6,14-dihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3,3a,6,6a,9,10,15,16-octahydro-1H-cyclotrideca[d]isoindole-1,13,17(2H,14H)-trione	530.65450	C[C@H]1C\\C=C\\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CC[C@H](O)C(=O)\\C(C)=C\\1	C32H38N2O5	FPNAKNFLJIQADW-CNYNBRRPSA-N				cas	55945-74-9;	;chemspider	10406725;	;pmid	436014	7116505;	;formula	C32H38N2O5;	;reaxys	773196
chebi:108327				3-(3,4-dimethylphenyl)-1-(phenylmethyl)-4-pyrazolecarboxaldehyde		InChI=1S/C19H18N2O/c1-14-8-9-17(10-15(14)2)19-18(13-22)12-21(20-19)11-16-6-4-3-5-7-16/h3-10,12-13H,11H2,1-2H3	290.360	CC1=C(C=C(C=C1)C2=NN(C=C2C=O)CC3=CC=CC=C3)C	C19H18N2O	AJCJKOJVNWOCFK-UHFFFAOYSA-N				lincs	LSM-19703;	;formula	C19H18N2O
chebi:70758				UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-)		1146.91410	UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine	C40H62N9O26P2	PFMVORMCVGOQKR-XNCOKRRHSA-K	InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/p-3/t16-,17+,18-,19-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,39-/m1/s1	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O		chebi:58086		metacyc	C3;	;formula	C40H62N9O26P2
chebi:109342				N-[(3-methyl-6-imidazo[2,1-b]thiazolyl)methyl]-1-propanesulfonamide		C10H15N3O2S2	CCCS(=O)(=O)NCC1=CN2C(=CSC2=N1)C	InChI=1S/C10H15N3O2S2/c1-3-4-17(14,15)11-5-9-6-13-8(2)7-16-10(13)12-9/h6-7,11H,3-5H2,1-2H3	KKSHWAITTSRIHM-UHFFFAOYSA-N	273.378				lincs	LSM-20740;	;formula	C10H15N3O2S2
chebi:34686				Dibutyl adipate		CCCCOC(=O)CCCCC(=O)OCCCC	XTJFFFGAUHQWII-UHFFFAOYSA-N	Di-n-butyl adipate	258.354	C14H26O4	InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3	Dibutyl adipate		chebi:35748		cas	105-99-7;	;kegg	C14253;	;formula	C14H26O4
chebi:132447				perfluoroalkanesulfonic acid		perfluoroalkylsulfonic acids	perfluoroalkanesulfonic acids	perfluoroalkylsulfonic acid		chebi:33551		formula	
chebi:94491				LSM-5254		InChI=1S/C11H16O4/c1-3-7(13)11-9(15-11)5-4-8-10(14-8)6(2)12/h3-13H,1H2,2H3/t6-,7-,8+,9-,10-,11+/m1/s1	C[C@H]([C@@H]1[C@@H](O1)C=C[C@@H]2[C@@H](O2)[C@@H](C=C)O)O	DLVJMFOLJOOWFS-PMXSCFQLSA-N	C11H16O4	212.243		chebi:35681		lincs	LSM-5254;	;formula	C11H16O4
chebi:72351				phosphatidylethanolamine 26:2		PE(26:2)	C31H58NO8P	PE 26:2	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	phosphatidylethanolamine(26:2)	603.7679		chebi:64612		formula	C31H58NO8P
chebi:107003				N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		C29H42FN3O6S	InChI=1S/C29H42FN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21-,22-,28+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C	KDWFAOIYLGHTDK-KUMFRPPMSA-N	579.726		chebi:24995		lincs	LSM-18357;	;formula	C29H42FN3O6S
chebi:44356		chebi:44353	chebi:292		N-tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid		2-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-ETHANESULFONIC ACID	OCC(CO)(CO)NCCS(O)(=O)=O	2-(tris(hydroxymethyl)methylamino)ethane-1-sulphonic acid	TES buffer	N-Tris[hydroxymethyl]methyl-2-aminoethanesulfonic acid	JOCBASBOOFNAJA-UHFFFAOYSA-N	N-tri(hydroxymethyl)methyltaurine	TES	C6H15NO6S	229.25244	2-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino}ethanesulfonic acid	N-Tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid	InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)	tris(hydroxymethyl)methyl-2-aminomethane sulfonic acid		chebi:37793	chebi:23981		cas	7365-44-8;	;pdbechem	NES;	;kegg	C05353;	;formula	C6H15NO6S	229.25244;	;beilstein	1957061;	;drugbank	DB02371
chebi:91244				cobalt(2+) sulfate heptahydrate		O.O.O.O.O.O.O.[Co+2].S([O-])([O-])(=O)=O	cobalt(II) sulfate heptahydrate	cobaltous sulfate heptahydrate	CoH14O11S	281.104	cobalt(2+) sulfate--water (1/7)	MEYVLGVRTYSQHI-UHFFFAOYSA-L	Cobalt monosulfate heptahydrate	cobalt sulfate heptahydrate	InChI=1S/Co.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2				wikipedia	Cobalt(II)_sulfate;	;cas	10026-24-1;	;pmid	12209163	12579202	12187935	2227161	10504146	25896363	12948248	24359163;	;formula	CoH14O11S
chebi:85812				Cer(42:2)				chebi:17761		
chebi:126747				1-[(1S,2aS,8bS)-4-acetyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone		UKUOOPJHBIFQIE-NUJGCVRESA-N	InChI=1S/C18H22N2O3/c1-11(22)19-9-15-18(13-4-2-3-5-14(13)19)16(10-21)20(15)17(23)8-12-6-7-12/h2-5,12,15-16,18,21H,6-10H2,1H3/t15-,16-,18+/m1/s1	CC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)CC3CC3)CO)C4=CC=CC=C41	314.380	C18H22N2O3				lincs	LSM-38310;	;formula	C18H22N2O3
chebi:71573				UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine(1-)		C29H50N3O18P2	CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@H](O[C@H](CO)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-alpha-D-glucosamine	ZFPNNOXCEDQJQS-SSVOXRMNSA-M	InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-1/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1	790.66410		chebi:61385		metacyc	UDP-OHMYR-GLUCOSAMINE;	;formula	C29H50N3O18P2;	;reaxys	21086785
chebi:109980				1-[[(2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		JSXDBGGCWARADO-NWFVXXGESA-N	548.555	InChI=1S/C27H31F3N4O5/c1-16-13-34(17(2)15-35)25(37)22-11-19(6-5-18(3)36)12-31-24(22)39-23(16)14-33(4)26(38)32-21-9-7-20(8-10-21)27(28,29)30/h7-12,16-18,23,35-36H,13-15H2,1-4H3,(H,32,38)/t16-,17-,18-,23+/m1/s1	C27H31F3N4O5	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO				lincs	LSM-21407;	;formula	C27H31F3N4O5
chebi:69798				verproside		InChI=1S/C22H26O13/c23-6-12-14(27)15(28)16(29)21(32-12)34-20-13-9(3-4-31-20)17(18-22(13,7-24)35-18)33-19(30)8-1-2-10(25)11(26)5-8/h1-5,9,12-18,20-21,23-29H,6-7H2/t9-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1	C22H26O13	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](OC(=O)c3ccc(O)c(O)c3)[C@]3([H])O[C@]3(CO)[C@@]12[H]	(1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 3,4-dihydroxybenzoate	498.43400	DBUOUVZMYWYRRI-YWEKDMGLSA-N				pmid	21568305;	;formula	C22H26O13
chebi:3201				bryotoxin A		KWKQJZASURFCDP-ZPARAVGQSA-N	C[C@@H]1C[C@@H](OC(C)=O)[C@H](O)[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C(=O)[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)c2ccc(=O)oc2)O1	C32H42O12	InChI=1S/C32H42O12/c1-16-12-22(43-17(2)34)25(36)28(42-16)44-19-6-9-30(15-33)24-21(7-10-31(30,39)13-19)32(40)11-8-20(18-4-5-23(35)41-14-18)29(32,3)27(38)26(24)37/h4-5,14-16,19-22,24-26,28,36-37,39-40H,6-13H2,1-3H3/t16-,19+,20-,21-,22-,24-,25+,26+,28+,29+,30+,31+,32+/m1/s1	(3beta,5beta,11alpha)-3-[(3-O-acetyl-4,6-dideoxy-beta-D-arabino-hexopyranosyl)oxy]-5,11,14-trihydroxy-12,19-dioxobufa-20,22-dienolide	618.66870		chebi:38149	chebi:131565	chebi:83971		kegg	C08853;	;formula	C32H42O12;	;cas	101329-50-4;	;reaxys	7108097;	;knapsack	C00003607;	;pmid	3439945
chebi:124668				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		MSKWZOLQXMALEK-ZRDJEALESA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	C33H38N6O5	InChI=1S/C33H38N6O5/c1-20-17-39(22(3)19-40)32(42)25-13-9-15-27(34-31(41)28-16-21(2)36-38(28)5)30(25)44-29(20)18-37(4)33(43)35-26-14-8-11-23-10-6-7-12-24(23)26/h6-16,20,22,29,40H,17-19H2,1-5H3,(H,34,41)(H,35,43)/t20-,22+,29-/m0/s1	598.693				lincs	LSM-36110;	;formula	C33H38N6O5
chebi:31				(+)-menthone		(2R,5S)-2-isopropyl-5-methylcyclohexanone	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1	154.24932	(+)-Menthone	C10H18O	CC(C)[C@H]1CC[C@H](C)CC1=O	(2R,5S)-5-methyl-2-(propan-2-yl)cyclohexanone	(1S,4R)-p-menthan-3-one	NFLGAXVYCFJBMK-DTWKUNHWSA-N		chebi:36503		beilstein	5245020	2041367;	;kegg	C11390;	;formula	C10H18O;	;cas	3391-87-5;	;reaxys	2041367;	;knapsack	C00010903
chebi:89441				PC(18:3(9Z,12Z,15Z)/18:3(6Z,9Z,12Z))		InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,27,29,42H,6-7,9,11-13,18-19,24-26,28,30-41H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,23-21-,29-27-/t42-/m1/s1	Lecithin	PC(18:3/18:3)	GPCho(18:3n3/18:3n6)	Phosphatidylcholine(18:3w3/18:3w6)	trimethyl(2-{[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)azanium	1-alpha-Linolenoyl-2-gamma-linolenoyl-sn-glycero-3-phosphocholine	GPCho(36:6)	SPWBDEZMKCRQSX-NGPPOSSDSA-N	Phosphatidylcholine(18:3n3/18:3n6)	C44H76NO8P	PC(18:3n3/18:3n6)	Phosphatidylcholine(36:6)	PC(18:3w3/18:3w6)	GPCho(18:3w3/18:3w6)	PC(36:6)	PC aa C36:6	GPCho(18:3/18:3)	Phosphatidylcholine(18:3/18:3)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	1-a-Linolenoyl-2-g-linolenoyl-sn-glycero-3-phosphocholine	778.052		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08205;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H76NO8P;	;pmid	24023812
chebi:113742				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		InChI=1S/C31H43N3O4/c1-22-18-34(23(2)21-35)31(37)27-17-26(32-30(36)16-24-10-6-4-7-11-24)14-15-28(27)38-29(22)20-33(3)19-25-12-8-5-9-13-25/h4,6-7,10-11,14-15,17,22-23,25,29,35H,5,8-9,12-13,16,18-21H2,1-3H3,(H,32,36)/t22-,23-,29+/m0/s1	WNQBBBBVHQGMNA-SBZVUBOMSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	C31H43N3O4	521.692		chebi:22160		lincs	LSM-25174;	;formula	C31H43N3O4
chebi:63902				(+)-thujan-3-ol		DZVXRFMREAADPP-AXTSPUMRSA-N	(+)-thujan-3-ol	(+)-Thujol	154.24930	(1R,3R,4S,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-ol	C10H18O	InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8-,9+,10+/m0/s1	[H][C@@]12C[C@@]1(C[C@@H](O)[C@H]2C)C(C)C	(1R,3R,4S,5S)-4-methyl-1-(1-methylethyl)bicyclo(3.1.0)hexan-3-ol	(1R,3R,4S,5S)-4-methyl-1(propan-2-yl)bicyclo[3.1.0]hexan-3-ol		chebi:35681		cas	3284-85-3;	;formula	C10H18O
chebi:85689				diacylglycerol 33:2		C36H66O5	DG(33:2)	578.9062	[*]OCC(CO[*])O[*]	diacylglycerol (33:2)		chebi:18035		formula	C36H66O5
chebi:39238				(Z,E)-alpha-farnesene		InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10-,15-12+	(3Z,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene	CXENHBSYCFFKJS-OXYODPPFSA-N	CC(C)=CCC\\C(C)=C\\C\\C=C(\\C)C=C	C15H24	204.35106		chebi:39236		beilstein	1840983;	;reaxys	1840983;	;formula	C15H24
chebi:104852				N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		InChI=1S/C30H49N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22-,23-,28-/m0/s1	VTJNXDUZLOWMHH-AMZZYFJHSA-N	531.728	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C	C30H49N3O5		chebi:24995		lincs	LSM-16215;	;formula	C30H49N3O5
chebi:129436				(1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(3-methylphenyl)sulfonyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		RYJJLUIBNDVHBM-NDEPHWFRSA-N	C32H35FN4O5S	606.710	InChI=1S/C32H35FN4O5S/c1-21-5-4-6-25(17-21)43(40,41)36-15-13-32(14-16-36)20-37(31(39)34-23-9-7-22(33)8-10-23)28(19-38)30-29(32)26-12-11-24(42-3)18-27(26)35(30)2/h4-12,17-18,28,38H,13-16,19-20H2,1-3H3,(H,34,39)/t28-/m0/s1	CC1=CC(=CC=C1)S(=O)(=O)N2CCC3(CC2)CN([C@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO)C(=O)NC6=CC=C(C=C6)F				lincs	LSM-40987;	;formula	C32H35FN4O5S
chebi:66306				rhuscholide A		InChI=1S/C31H42O3/c1-21(2)11-8-12-23(5)13-9-14-24(6)15-10-16-25(7)17-18-26-19-27(32)20-28-29(22(3)4)31(33)34-30(26)28/h11,13,15,17,19-20,32H,8-10,12,14,16,18H2,1-7H3/b23-13+,24-15+,25-17+	5-hydroxy-3-(propan-2-ylidene)-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-1-benzofuran-2(3H)-one	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(O)cc2c1OC(=O)C2=C(C)C	5-hydroxy-3-(propan-2-ylidene)-7-[3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl]-2(3H)-benzofuranone	LPJLAXYRFCLYIG-HBKYZHKXSA-N	462.66340	C31H42O3		chebi:37581		patent	CN1995028;	;reaxys	11183086;	;formula	C31H42O3;	;pmid	17290322
chebi:60774				porfimer anion		1670.96560	C96H96N12O13R3		chebi:29067		formula	C96H96N12O13R3
chebi:102262				1-[(4S,7S,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		IESMZGXEKVWDTA-XHNVNVPESA-N	C28H37FN4O5	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C	InChI=1S/C28H37FN4O5/c1-6-13-30-28(36)31-20-11-12-24-22(14-20)26(34)32(4)16-25(37-5)18(2)15-33(19(3)17-38-24)27(35)21-9-7-8-10-23(21)29/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H2,30,31,36)/t18-,19-,25+/m0/s1	528.617		chebi:24995		lincs	LSM-13616;	;formula	C28H37FN4O5
chebi:76068				N,O-dioleoylethanolamine		HPOADJBREZVSHW-CLFAGFIQSA-N	2-(oleoylamino)ethyl oleate	2-[(9Z)-octadecenoylamino]ethyl (9Z)-octadecenoate	N,O-dioleoyl-2-hydroxyethylamine	N,O-dioleoyl-2-aminoethanol	C38H71NO3	InChI=1S/C38H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(40)39-35-36-42-38(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3,(H,39,40)/b19-17-,20-18-	CCCCCCCC\\C=C/CCCCCCCC(=O)NCCOC(=O)CCCCCCC\\C=C/CCCCCCCC	589.97520	2-[(9Z)-octadec-9-enoylamino]ethyl (9Z)-octadec-9-enoate	2-(oleamido)ethyl oleate		chebi:35748	chebi:29348	chebi:84481		reaxys	7781845;	;formula	C38H71NO3
chebi:89911				2-(2-Phenylacetoxy)propionylglycine		C13H15NO5	2-[(2-phenylacetyl)oxy]-2-propanamidoacetic acid	CFIIOIQADIQNGQ-UHFFFAOYSA-N	CCC(=O)NC(OC(=O)CC1=CC=CC=C1)C(O)=O	265.262	InChI=1S/C13H15NO5/c1-2-10(15)14-12(13(17)18)19-11(16)8-9-6-4-3-5-7-9/h3-7,12H,2,8H2,1H3,(H,14,15)(H,17,18)		chebi:51569		hmdb	HMDB59732;	;pmid	22279428;	;formula	C13H15NO5
chebi:64002				N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide		CFWPKYBBXBANLU-UHFFFAOYSA-N	6-chloro-7,8-dihydroxy-1-(3-methylphenyl)-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepinium bromide	SKF 83822 hydrobromide	3-allyl-6-chloro-7,8-dihydroxy-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepinium bromide	424.75900	InChI=1S/C20H22ClNO2.BrH/c1-3-8-22-9-7-15-16(11-18(23)20(24)19(15)21)17(12-22)14-6-4-5-13(2)10-14;/h3-6,10-11,17,23-24H,1,7-9,12H2,2H3;1H	C20H23BrClNO2	3-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide	6-chloro-1-(3-methylphenyl)-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide	Br.Cc1cccc(c1)C1CN(CCc2c1cc(O)c(O)c2Cl)CC=C				reaxys	5198936;	;formula	C20H23BrClNO2
chebi:8494				Propiverine hydrochloride		Mictonorm (TN)	C23H29NO3.HCl	Propiverine hydrochloride				cas	54556-98-8;	;kegg	D01007;	;formula	C23H29NO3.HCl
chebi:128753				(2E)-4-hydroxy-3-methylbut-2-enyl diphosphate(3-)		MDSIZRKJVDMQOQ-GORDUTHDSA-K	C5H9O8P2	(2E)-4-hydroxy-3-methylbut-2-enyl diphosphate trianion	InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/p-3/b5-2+	259.06770	(E)-4-hydroxy-3-methyl-but-2-enyl pyrophosphate	(2E)-4-hydroxy-3-methylbut-2-enyl pyrophosphate(3-)	(2E)-4-hydroxy-3-methylbut-2-enyl diphosphate	HMBPP	C\\C(CO)=C/COP([O-])(=O)OP([O-])([O-])=O				beilstein	9274408;	;pmid	12657258;	;formula	C5H9O8P2
chebi:107778				1-(1-adamantyl)imidazole		PJWXDQVZZXNUQF-UHFFFAOYSA-N	202.296	C13H18N2	C1C2CC3(CC1CC(C3)C2)N4C=CN=C4	InChI=1S/C13H18N2/c1-2-15(9-14-1)13-6-10-3-11(7-13)5-12(4-10)8-13/h1-2,9-12H,3-8H2				lincs	LSM-19155;	;formula	C13H18N2
chebi:48296				diclofenac epolamine		411.32164	diclofenac-epolamine	C20H24Cl2N2O3	diclofenac 1-(2-hydroxyethyl)pyrrolidinium salt	DHEP	DCERVXIINVUMKU-UHFFFAOYSA-N	InChI=1S/C14H11Cl2NO2.C6H13NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;8-6-5-7-3-1-2-4-7/h1-7,17H,8H2,(H,18,19);8H,1-6H2	1-(2-hydroxyethyl)pyrrolidinium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate	[H][N+]1(CCO)CCCC1.[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl	diclofenac hydroxyethylpyrrolidine	DIEP				cas	119623-66-4;	;beilstein	6837284;	;formula	C20H24Cl2N2O3
chebi:93283				6-methoxy-1,1-dioxo-2-[[4-oxo-9-[2-(1-piperidinyl)ethoxy]-2-pyrido[1,2-a]pyrimidinyl]oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one		CC(C)C1=CC(=CC2=C1C(=O)N(S2(=O)=O)COC3=CC(=O)N4C=CC=C(C4=N3)OCCN5CCCCC5)OC	InChI=1S/C27H32N4O7S/c1-18(2)20-14-19(36-3)15-22-25(20)27(33)31(39(22,34)35)17-38-23-16-24(32)30-11-7-8-21(26(30)28-23)37-13-12-29-9-5-4-6-10-29/h7-8,11,14-16,18H,4-6,9-10,12-13,17H2,1-3H3	DRZXDZYWZSKFDL-UHFFFAOYSA-N	556.633	C27H32N4O7S				lincs	LSM-3634;	;formula	C27H32N4O7S
chebi:70386				Ludongnin G		(1'S,3R,3aR,4R,6'S,7aR,9'R,10'S)-3-Methoxy-7a,10'-dimethylhexahydro-1H,11'H-spiro[2-benzofuran-4,5'-[3]oxatricyclo[7.2.1.0(1,6)]dodecane]-2',11'-dione	InChI=1S/C21H30O5/c1-12-13-5-6-14-20(11-26-18(23)21(14,9-13)16(12)22)8-4-7-19(2)10-25-17(24-3)15(19)20/h12-15,17H,4-11H2,1-3H3/t12-,13+,14-,15+,17+,19-,20+,21-/m0/s1	[H][C@@]12CC[C@@]3([H])[C@@]4(CCC[C@@]5(C)CO[C@@H](OC)[C@@]45[H])COC(=O)[C@]3(C1)C(=O)[C@H]2C	362.45990	C21H30O5	YPVJSAYFTDREBJ-KAQOAFHOSA-N		chebi:18946		pmid	20949916;	;formula	C21H30O5
chebi:69676				Sarmentosumin B		C43H36O8	(2S)-5,7-dihydroxy-6-(2'''-hydroxy-5'''-(2''''-hydroxy-5''''-(2'''''-hydroxybenzyl)benzyl)-benzyl)-8-(2''-hydroxybenzyl)flavanone	680.74110	InChI=1S/C43H36O8/c44-34-12-6-4-10-28(34)18-25-14-16-36(46)30(19-25)20-26-15-17-37(47)31(21-26)23-32-41(49)33(22-29-11-5-7-13-35(29)45)43-40(42(32)50)38(48)24-39(51-43)27-8-2-1-3-9-27/h1-17,19,21,39,44-47,49-50H,18,20,22-24H2/t39-/m0/s1	Oc1ccccc1Cc1ccc(O)c(Cc2ccc(O)c(Cc3c(O)c(Cc4ccccc4O)c4O[C@@H](CC(=O)c4c3O)c3ccccc3)c2)c1	JORUYFYWUGTBEB-KDXMTYKHSA-N				chemspider	26615691;	;pmid	21973101;	;formula	C43H36O8
chebi:3744				clidinium bromide		clidinium bromide	(+-)-3-hydroxy-1-methylquinuclidinium bromide benzilate	clidinii bromidum	3-(benziloyloxy)-1-methylquinuclidinium bromide	[Br-].C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1	InChI=1S/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1/t17-,20?,23+;	quinuclidinol methylbromide, benzilate	C22H26BrNO3	3-(2,2-diphenyl-2-hydroxyethanoyloxy)-quinuclidinium bromide	3-hydroxy-1-methylquinuclidinium bromide benzilate	3-{[hydroxy(diphenyl)acetyl]oxy}-1-methyl-1-azoniabicyclo[2.2.2]octane bromide	1-methyl-3-(benziloyloxy)quinuclidinium bromide	bromure de clidinium	432.35100	GKEGFOKQMZHVOW-KUTGSRRKSA-M	bromuro de clidinio				cas	3485-62-9;	;patent	US2648667;	;kegg	D00716;	;formula	C22H26BrNO3;	;drugbank	DB00771
chebi:132355				tetraniliprole		KNDVJPKNBVIKML-UHFFFAOYSA-N	544.877	1-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-{[5-(trifluoromethyl)-2H-tetrazol-2-yl]methyl}-1H-pyrazole-5-carboxamide	N=1N(C(=CC1CN2N=C(N=N2)C(F)(F)F)C(=O)NC3=C(C=C(C=C3C)C#N)C(=O)NC)C=4N=CC=CC4Cl	1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[(methylamino)carbonyl]phenyl]-3-[[5-(trifluoromethyl)-2H-tetrazol-2-yl]methyl]-1H-pyrazole-5-carboxamide	tetraniliprole	C22H16ClF3N10O2	InChI=1S/C22H16ClF3N10O2/c1-11-6-12(9-27)7-14(19(37)28-2)17(11)30-20(38)16-8-13(10-35-33-21(31-34-35)22(24,25)26)32-36(16)18-15(23)4-3-5-29-18/h3-8H,10H2,1-2H3,(H,28,37)(H,30,38)	1-(3-chloro-2-pyridyl)-4'-cyano-2'-methyl-6'-methylcarbamoyl-3-{[5-(trifluoromethyl)-2H-tetrazol-2-yl]methyl}pyrazole-5-carboxanilide		chebi:18379	chebi:37622		cas	1229654-66-3;	;pesticides	tetraniliprole;	;reaxys	20726982;	;formula	C22H16ClF3N10O2
chebi:30399				nickel(1+)		58.69340	Nickel cation	Ni+	InChI=1S/Ni/q+1	nickel(1+) ion	Ni(+)	Nickel, ion (Ni1+)	Ni	YWMAPNNZOCSAPF-UHFFFAOYSA-N	[Ni+]	nickel(1+)	nickel(I) cation		chebi:25516		cas	14903-34-5;	;gmelin	15198;	;formula	Ni
chebi:89765				TG(16:0/16:1(9Z)/16:1(9Z))[iso3]		Tracylglycerol(16:0/16:1w7/16:1w7)	TAG(16:0/16:1/16:1)	TAG(16:0/16:1w7/16:1w7)	TG(16:0/16:1w7/16:1w7)	TAG(48:2)	C51H94O6	Tracylglycerol(48:2)	O(C(=O)CCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\\CCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCC	Triacylglycerol	RUOVJPPUXXFZPC-YZEIBMOJSA-N	Tracylglycerol(16:0/16:1n7/16:1n7)	InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19,21-22,24,48H,4-18,20,23,25-47H2,1-3H3/b22-19-,24-21-/t48-/m0/s1	TG(16:0/16:1/16:1)	Tracylglycerol(16:0/16:1/16:1)	1-Palmitoyl-2-palmitoleoyl-3-palmitoleoyl-glycerol	803.290	(2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propan-2-yl (9Z)-hexadec-9-enoate	TG(16:0/16:1n7/16:1n7)	TG(48:2)	Triglyceride	TAG(16:0/16:1n7/16:1n7)		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05376;	;metacyc	Triacylglycerols;	;formula	C51H94O6;	;pmid	20671299
chebi:104400				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		PRTUIZBAVMDHAZ-FYQCMVGJSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4	C29H39N3O4	493.639	InChI=1S/C29H39N3O4/c1-20-17-32(15-14-22-8-6-5-7-9-22)21(2)19-36-26-13-12-24(30-28(33)23-10-11-23)16-25(26)29(34)31(3)18-27(20)35-4/h5-9,12-13,16,20-21,23,27H,10-11,14-15,17-19H2,1-4H3,(H,30,33)/t20-,21+,27+/m0/s1		chebi:24995		lincs	LSM-15764;	;formula	C29H39N3O4
chebi:107369				3-[(1,3-benzothiazol-2-ylthio)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione		C1CCC(CC1)N2C(=NNC2=S)CSC3=NC4=CC=CC=C4S3	LLPRUPUFKSSBQN-UHFFFAOYSA-N	C16H18N4S3	362.540	InChI=1S/C16H18N4S3/c21-15-19-18-14(20(15)11-6-2-1-3-7-11)10-22-16-17-12-8-4-5-9-13(12)23-16/h4-5,8-9,11H,1-3,6-7,10H2,(H,19,21)				lincs	LSM-18723;	;formula	C16H18N4S3
chebi:101120				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		DILHJWACXDWAEF-YTZAWJCFSA-N	C27H34N4O5	InChI=1S/C27H34N4O5/c1-17-14-31(26(33)20-6-5-11-28-13-20)18(2)16-36-23-10-9-21(29-25(32)19-7-8-19)12-22(23)27(34)30(3)15-24(17)35-4/h5-6,9-13,17-19,24H,7-8,14-16H2,1-4H3,(H,29,32)/t17-,18+,24+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CN=CC=C4	494.584		chebi:24995		lincs	LSM-12489;	;formula	C27H34N4O5
chebi:9549				Thiocarbohydrazide		CH6N4S	InChI=1S/CH6N4S/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)	1,3-Diamino-2-thiourea	Thiocarbohydrazide	LJTFFORYSFGNCT-UHFFFAOYSA-N	NNC(=S)NN	106.151				cas	2231-57-4;	;kegg	C11214;	;formula	CH6N4S
chebi:62964				magnesium acetate		UEGPKNKPLBYCNK-UHFFFAOYSA-L	Mg Acetate	InChI=1S/2C2H4O2.Mg/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2	[Mg++].CC([O-])=O.CC([O-])=O	142.39300	acetic acid magnesium salt	Magnesium di(acetate)	Acetic acid, magnesium salt (2:1)	magnesium diacetate	Mg(II) acetate	C4H6MgO4				cas	142-72-3;	;reaxys	3692530;	;formula	C4H6MgO4
chebi:92796				2-[[4-(2-hydroxyethylamino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]phenol		InChI=1S/C15H20N6O2/c22-10-7-16-13-18-14(17-11-5-1-2-6-12(11)23)20-15(19-13)21-8-3-4-9-21/h1-2,5-6,22-23H,3-4,7-10H2,(H2,16,17,18,19,20)	C15H20N6O2	316.359	HPGFONOOSSVFJJ-UHFFFAOYSA-N	C1CCN(C1)C2=NC(=NC(=N2)NCCO)NC3=CC=CC=C3O		chebi:23665		lincs	LSM-3002;	;formula	C15H20N6O2
chebi:31490				dihydroergocristine mesylate		Dihydroergocristine mesylate	SPXACGZWWVIDGR-SPZWACKZSA-N	5'alpha-Benzyl-9,10alpha-dihydro-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione monomethanesulphonate	dihydroergocristine mesilate	Dihydroergocristinmesilat	C36H45N5O8S	CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C	9,10-dihydroergocristine methanesulfonate	9,10-dihydroergocristine mesylate	(10alphaH)-5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman methanesulfonate	707.83600	InChI=1S/C35H41N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;/m1./s1	9,10-dihydroergocristine mesilate				cas	24730-10-7;	;beilstein	3896115;	;kegg	D07833	C13168;	;formula	C36H45N5O8S
chebi:78762				1-oleoyl-sn-glycero-3-phospho-D-myo-inositol(1-)		(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	PI(18:1/0:0)(1-)	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	597.65300	InChI=1S/C27H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h9-10,20,22-28,30-34H,2-8,11-19H2,1H3,(H,35,36)/p-1/b10-9-/t20-,22-,23-,24+,25-,26-,27-/m1/s1	1-(9Z)-octadecenoyl-sn-glycero-3-phospho-D-myo-inositol	UGDOFRYHDCDVHD-FRWBGTIISA-M	GPI(18:1/0:0)(1-)	GPI(18:1(9Z)/0:0)(1-)	C27H50O12P	1-oleoyl-GPI (18:1)	PI(18:1(9Z)/0:0)(1-)	1-oleoyl-GPI	GPI(18:1)(1-)		chebi:74466	chebi:64771		pmid	21173190;	;formula	C27H50O12P
chebi:65518				brasiliquinone C		CC[C@@H]1CC(=O)c2c(C1)cc(O)c1C(=O)c3c(OC)cccc3C(=O)c21	(3S)-3-ethyl-6-hydroxy-8-methoxy-3,4-dihydrotetraphene-1,7,12(2H)-trione	C21H18O5	350.36460	InChI=1S/C21H18O5/c1-3-10-7-11-9-14(23)18-19(16(11)13(22)8-10)20(24)12-5-4-6-15(26-2)17(12)21(18)25/h4-6,9-10,23H,3,7-8H2,1-2H3/t10-/m0/s1	JCMDNBJXOUWFMR-JTQLQIEISA-N		chebi:35618	chebi:25830		chemspider	8648465;	;pmid	9066761;	;formula	C21H18O5;	;reaxys	7544861
chebi:116796				1,5-dimethyl-4-oxo-N-[3-(4-propyl-1-piperazinyl)propyl]-2-pyrrolo[3,2-c]quinolinecarboxamide		CJHAIGOYALWBAG-UHFFFAOYSA-N	InChI=1S/C24H33N5O2/c1-4-11-28-13-15-29(16-14-28)12-7-10-25-23(30)21-17-19-22(26(21)2)18-8-5-6-9-20(18)27(3)24(19)31/h5-6,8-9,17H,4,7,10-16H2,1-3H3,(H,25,30)	C24H33N5O2	423.552	CCCN1CCN(CC1)CCCNC(=O)C2=CC3=C(N2C)C4=CC=CC=C4N(C3=O)C				lincs	LSM-28248;	;formula	C24H33N5O2
chebi:39061				ACES				chebi:22160		
chebi:100301				N-[(2R,4aS,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzenesulfonamide		InChI=1S/C31H32FN3O6S/c1-34-27-11-10-24(17-30(36)35-14-13-20-5-2-3-6-21(20)18-35)41-29(27)19-40-28-12-9-23(16-26(28)31(34)37)33-42(38,39)25-8-4-7-22(32)15-25/h2-9,12,15-16,24,27,29,33H,10-11,13-14,17-19H2,1H3/t24-,27+,29-/m1/s1	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)F)CC(=O)N5CCC6=CC=CC=C6C5	C31H32FN3O6S	593.668	ZIFILFAABSOBLR-PZFKOMAXSA-N				lincs	LSM-11676;	;formula	C31H32FN3O6S
chebi:131328				(4-methylphenyl)(2-sulfanylidene[1,2,4]triazolo[5,1-b][1,3]benzothiazol-1(2H)-yl)methanone		(4-methylphenyl)(2-sulfanylidene[1,2,4]triazolo[5,1-b][1,3]benzothiazol-1(2H)-yl)methanone	325.411	S1C=2N(N(C(=O)C3=CC=C(C=C3)C)C(=S)N2)C=4C1=CC=CC4	BYHHYJWGZWUAIG-UHFFFAOYSA-N	C16H11N3OS2	InChI=1S/C16H11N3OS2/c1-10-6-8-11(9-7-10)14(20)19-15(21)17-16-18(19)12-4-2-3-5-13(12)22-16/h2-9H,1H3				formula	C16H11N3OS2
chebi:65401				ambiguine I Isonitrile		InChI=1S/C26H30N2O2/c1-8-24(6)13-12-16-22(2,3)14-10-9-11-15-17(14)18-19(28-15)23(4,5)20-21(30-20)26(24,27-7)25(16,18)29/h8-11,16,20-21,28-29H,1,12-13H2,2-6H3/t16-,20-,21+,24+,25-,26+/m1/s1	[H][C@@]12O[C@]1([H])[C@]1([N+]#[C-])[C@](C)(CC[C@]3([H])C(C)(C)c4cccc5[nH]c(c(c45)[C@@]13O)C2(C)C)C=C	RVIIZRJMWFSNER-LJCLWVHTSA-N	(5aS,6aR,6bR,7R,9aR,10dR)-7-ethenyl-6b-isocyano-5,5,7,10,10-pentamethyl-4,5,5a,6a,6b,7,8,9,9a,10-decahydro-10dH-6-oxa-4-azacyclopropa[6,7]cyclohepta[1,2,3,4-mno]aceanthrylen-10d-ol	C26H30N2O2	402.52860		chebi:32955	chebi:26878		chemspider	17214461;	;pmid	17315959;	;formula	C26H30N2O2;	;reaxys	18851758
chebi:112663				1-(3-methylphenyl)-3-[[oxo-(5-propyl-3-thiophenyl)methyl]amino]thiourea		InChI=1S/C16H19N3OS2/c1-3-5-14-9-12(10-22-14)15(20)18-19-16(21)17-13-7-4-6-11(2)8-13/h4,6-10H,3,5H2,1-2H3,(H,18,20)(H2,17,19,21)	333.474	LAWMTNHANIOMNE-UHFFFAOYSA-N	C16H19N3OS2	CCCC1=CC(=CS1)C(=O)NNC(=S)NC2=CC=CC(=C2)C				lincs	LSM-24073;	;formula	C16H19N3OS2
chebi:67808				17-hydroxycyclooctatin, (rel)-		rel-(1R,3R,3aS,4S,6Z,7R,9aR,10aR)-1-(Hydroxymethyl)-7-[(2S)-1-hydroxy-2-propanyl]-4,9a-dimethyl-1,2,3,3a,4,5,7,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-3,4-diol	338.48160	[H][C@@]1(CC[C@]2(C)C[C@]3([H])[C@H](CO)C[C@@H](O)[C@@]3([H])[C@@](C)(O)C\\C=C1/2)[C@H](C)CO	C20H34O4	InChI=1S/C20H34O4/c1-12(10-21)14-4-6-19(2)9-15-13(11-22)8-17(23)18(15)20(3,24)7-5-16(14)19/h5,12-15,17-18,21-24H,4,6-11H2,1-3H3/b16-5-/t12-,13+,14-,15-,17-,18+,19-,20+/m1/s1	ZRHLUTXOIYNCOW-QMDVJOKOSA-N				pmid	21314175;	;formula	C20H34O4
chebi:127102				1-[(1S)-2-[(3-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-propanone		CCC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC(=CC=C5)Cl	C25H28ClN3O3	IUMANORIKFYXPT-OAQYLSRUSA-N	InChI=1S/C25H28ClN3O3/c1-3-22(31)29-14-25(15-29)13-28(11-16-5-4-6-17(26)9-16)21(12-30)24-23(25)19-8-7-18(32-2)10-20(19)27-24/h4-10,21,27,30H,3,11-15H2,1-2H3/t21-/m1/s1	453.962				lincs	LSM-38665;	;formula	C25H28ClN3O3
chebi:103410				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C34H45N5O5	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	603.753	ZCWFLIQXFDCFQH-ZQIYOYMASA-N	InChI=1S/C34H45N5O5/c1-24-20-39(25(2)23-40)34(42)30-19-29(37-33(41)28-12-16-36-17-13-28)8-9-31(30)44-26(3)7-5-6-18-43-32(24)22-38(4)21-27-10-14-35-15-11-27/h8-17,19,24-26,32,40H,5-7,18,20-23H2,1-4H3,(H,37,41)/t24-,25-,26+,32-/m0/s1		chebi:24995		lincs	LSM-14754;	;formula	C34H45N5O5
chebi:104972				N-(2-furanylmethyl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide		288.323	InChI=1S/C14H12N2O3S/c17-13(15-8-10-4-3-7-19-10)9-16-11-5-1-2-6-12(11)20-14(16)18/h1-7H,8-9H2,(H,15,17)	C1=CC=C2C(=C1)N(C(=O)S2)CC(=O)NCC3=CC=CO3	C14H12N2O3S	ZWORGDNNQOELMA-UHFFFAOYSA-N				lincs	LSM-16335;	;formula	C14H12N2O3S
chebi:18364		chebi:755	chebi:19151	chebi:11921		14-demethyllanosterol		4,4-Dimethyl-5alpha-cholesta-8,24-dien-3beta-ol	4,4-dimethylcholesta-8(9),24-dien-3beta-ol	InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1	14-desmethyllanosterol	412.69082	[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C	4,4-dimethyl-5alpha-cholesta-8,24-dien-3beta-ol	4,4-Dimethyl-8,24-cholestadienol	CHGIKSSZNBCNDW-QGBOJXOESA-N	(3beta,5alpha)-4,4-dimethylcholesta-8,24-dien-3-ol	4,4-dimethylzymosterol	C29H48O	14-Demethyllanosterol		chebi:35348		beilstein	2302110;	;kegg	C05108;	;formula	C29H48O;	;cas	7448-02-4;	;reaxys	2302110;	;knapsack	C00023776
chebi:113820				4,4,4-trifluoro-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		IUJLOVQYFFXLDN-GOHWNWGWSA-N	InChI=1S/C29H38F3N3O5/c1-19-15-35(20(2)18-36)28(38)14-22-13-23(33-27(37)11-12-29(30,31)32)7-10-25(22)40-26(19)17-34(3)16-21-5-8-24(39-4)9-6-21/h5-10,13,19-20,26,36H,11-12,14-18H2,1-4H3,(H,33,37)/t19-,20+,26+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3=CC=C(C=C3)OC)[C@@H](C)CO	565.625	C29H38F3N3O5				lincs	LSM-25252;	;formula	C29H38F3N3O5
chebi:125001				(1S,5R)-7-[4-(2-methylphenyl)phenyl]-N-propyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide		InChI=1S/C22H27N3O/c1-3-12-23-22(26)25-13-19-21(20(14-25)24-19)17-10-8-16(9-11-17)18-7-5-4-6-15(18)2/h4-11,19-21,24H,3,12-14H2,1-2H3,(H,23,26)/t19-,20+,21?	349.470	FHCHSUYKGBLCHD-WCRBZPEASA-N	C22H27N3O	CCCNC(=O)N1C[C@@H]2C([C@H](C1)N2)C3=CC=C(C=C3)C4=CC=CC=C4C				lincs	LSM-36463;	;formula	C22H27N3O
chebi:31386				Cellulose acetate phthalate		Cellulose acetate phthalate	Cellacefate	(C32H32O18)n				cas	9004-38-0;	;kegg	D01541;	;formula	(C32H32O18)n
chebi:97116				LSM-8495		InChI=1S/C29H41N3O4/c1-19(2)22(5)30-29(35)31(6)16-27-20(3)15-32(21(4)17-33)28(34)26-14-10-9-13-25(26)24-12-8-7-11-23(24)18-36-27/h7-14,19-22,27,33H,15-18H2,1-6H3,(H,30,35)/t20-,21-,22+,27-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@H](C)C(C)C)[C@@H](C)CO	C29H41N3O4	RFSXMDVZFWHRJB-FEEANGJJSA-N	495.655				lincs	LSM-8495;	;formula	C29H41N3O4
chebi:5091		chebi:76029		flecainide acetate		flecainide monoacetate	C17H20F6N2O3.C2H4O2	474.39470	Tambocor	C19H24F6N2O5	CC(O)=O.FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC1CCCCN1	InChI=1S/C17H20F6N2O3.C2H4O2/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11;1-2(3)4/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26);1H3,(H,3,4)	RKXNZRPQSOPPRN-UHFFFAOYSA-N	R 818	N-(Piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide monoacetate	R-818	2-({[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino}methyl)piperidinium acetate	N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide acetate				wikipedia	Flecainide;	;kegg	D00638;	;formula	C19H24F6N2O5	C17H20F6N2O3.C2H4O2;	;patent	EP1918280	EP2359814	WO2011098194;	;cas	54143-56-5;	;drugbank	DB01195;	;pmid	22190323	94625	6682665	12049386	6823856	7199921	11475838	1529992	20435235	7776114	20154349	21249720	16502500	9475360	23294160	7137036;	;reaxys	4119882
chebi:85408				1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine		1-heptadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphoethanolamine	1-heptadecanoyl, 2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine	754.02850	(20R)-26-amino-23-hydroxy-17,23-dioxo-18,22,24-trioxa-23lambda(5)-phosphahexacosan-20-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	PE(17:0/20:4(5Z,8Z,11Z,14Z))	InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,40H,3-10,12,14-16,18,20,22,24-26,28,30-39,43H2,1-2H3,(H,46,47)/b13-11-,19-17-,23-21-,29-27-/t40-/m1/s1	PWFGSGJBCRORHV-DVHMRFIGSA-N	1-heptadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphoethanolamine	GPEtn(17:0/5Z,8Z,11Z,14Z-20:4)	PE(17:0/20:4)	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	C42H76NO8P		chebi:64674		formula	C42H76NO8P;	;lipid_maps_instance	LMGP02010003
chebi:88308				(S)-lorglumide		459.407	ClC1=C(C=C(C(=O)N[C@@H](CCC(=O)O)C(N(CCCCC)CCCCC)=O)C=C1)Cl	IEKOTSCYBBDIJC-IBGZPJMESA-N	N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-L-alpha-glutamine	C22H32Cl2N2O4	InChI=1S/C22H32Cl2N2O4/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28)/t19-/m0/s1		chebi:88307		reaxys	6577528;	;formula	C22H32Cl2N2O4
chebi:15659		chebi:10945	chebi:18626	chebi:274		(E)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide		C11H8N2O5	248.19170	(E)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide	NC(=O)C(=C\\c1ccc(o1)[N+]([O-])=O)\\c1ccco1	LYAHJFZLDZDIOH-SOFGYWHQSA-N	InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6+	(E)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide	(2E)-2-(2-furyl)-3-(5-nitro-2-furyl)prop-2-enamide		chebi:22216		kegg	C04621;	;formula	C11H8N2O5
chebi:38282				dicarba-closo-dodecaborane(12)		C2H12B10	dicarbadodecaborane	dicarba-closo-dodecaborane(12)	dicarbadodecaborane(12)	carborane	B10C2H12	Carboran				cas	12402-95-8;	;formula	C2H12B10
chebi:112129				1-[(5R,6R,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C27H36N4O6	512.599	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	HLIQDYQETVADJC-IMWIBFENSA-N	InChI=1S/C27H36N4O6/c1-18-14-31(25(32)17-35-4)19(2)16-37-23-13-21(29-27(34)28-20-9-7-6-8-10-20)11-12-22(23)26(33)30(3)15-24(18)36-5/h6-13,18-19,24H,14-17H2,1-5H3,(H2,28,29,34)/t18-,19+,24+/m1/s1		chebi:24995		lincs	LSM-23541;	;formula	C27H36N4O6
chebi:101464				1-[(2R,3S,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2-methoxyphenyl)urea		COC1=CC=CC=C1NC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3	C22H29N3O6S	XDPGLRIFEVLTPI-PBEJRMEISA-N	463.549	InChI=1S/C22H29N3O6S/c1-30-20-10-6-5-9-18(20)24-22(27)25-19-12-11-16(31-21(19)15-26)13-14-23-32(28,29)17-7-3-2-4-8-17/h2-10,16,19,21,23,26H,11-15H2,1H3,(H2,24,25,27)/t16-,19+,21+/m1/s1				lincs	LSM-12827;	;formula	C22H29N3O6S
chebi:51762				azidocillin(1-)		C16H16N5O4S	(2S,5R,6R)-6-{[(2R)-2-azido-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	ODFHGIPNGIAMDK-NJBDSQKTSA-M	InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)/p-1/t9-,10-,11+,14-/m1/s1	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])c1ccccc1)C([O-])=O	2,2-dimethyl-6beta-[(2R)-2-azido-2-phenylacetamido]penam-3alpha-carboxylate	374.39554		chebi:51356		formula	C16H16N5O4S
chebi:112911				N-[2-(4-morpholinyl)ethyl]-2-(4-propan-2-yloxyphenyl)-4-quinolinecarboxamide		ZJVCYHHMPUWDCV-UHFFFAOYSA-N	C25H29N3O3	419.517	InChI=1S/C25H29N3O3/c1-18(2)31-20-9-7-19(8-10-20)24-17-22(21-5-3-4-6-23(21)27-24)25(29)26-11-12-28-13-15-30-16-14-28/h3-10,17-18H,11-16H2,1-2H3,(H,26,29)	CC(C)OC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NCCN4CCOCC4				lincs	LSM-24321;	;formula	C25H29N3O3
chebi:95485				N-[[(2S,3R)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)C4CCCCC4)[C@@H](C)CO	InChI=1S/C30H36FN3O4/c1-20-17-34(21(2)19-35)30(37)25-15-22(13-14-23-9-7-8-12-26(23)31)16-32-28(25)38-27(20)18-33(3)29(36)24-10-5-4-6-11-24/h7-9,12,15-16,20-21,24,27,35H,4-6,10-11,17-19H2,1-3H3/t20-,21+,27-/m1/s1	521.624	C30H36FN3O4	SOBUUYUTYHYENZ-PBDKAQRYSA-N				lincs	LSM-6864;	;formula	C30H36FN3O4
chebi:77559				(2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-CoA(4-)		(2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-coenzyme A(4-)	(2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-CoA	InChI=1S/C43H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-23,30-32,36-38,42,53-54H,4,7,10,13,16,19,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,23-22+/t32-,36-,37-,38+,42-/m1/s1	1071.96200	C43H60N7O17P3S	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosa-2,4,7,10,13,16,19-heptaenoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	HTSMCTDWAPSBNO-CWGSFJFBSA-J		chebi:58856		pmid	16020546;	;formula	C43H60N7O17P3S
chebi:90466				phosphatidylethanolamine (16:1/20:4)		phosphatidylethanolamine 16:1/20:4	737.988	O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O	PE 16:1/20:4	PE(16:1/20:4)	C41H72NO8P		chebi:16038		formula	C41H72NO8P
chebi:114967				N-[2-[(5-methoxy-6-oxo-1-cyclohexa-2,4-dienylidene)methylhydrazo]-2-oxoethyl]-2-phenoxyacetamide		C18H19N3O5	CXJGLQRKKCIFJL-UHFFFAOYSA-N	357.361	COC1=CC=CC(=CNNC(=O)CNC(=O)COC2=CC=CC=C2)C1=O	InChI=1S/C18H19N3O5/c1-25-15-9-5-6-13(18(15)24)10-20-21-16(22)11-19-17(23)12-26-14-7-3-2-4-8-14/h2-10,20H,11-12H2,1H3,(H,19,23)(H,21,22)		chebi:51569		lincs	LSM-26429;	;formula	C18H19N3O5
chebi:32365				heptadecanoic acid		17:0	n-heptadecoic acid	C17H34O2	270.45066	n-heptadecanoic acid	margaric acid	heptadecylic acid	InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)	CH3-[CH2]15-COOH	margarinic acid	C17:0	Margarinsaeure	KEMQGTRYUADPNZ-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCC(O)=O	n-heptadecylic acid	heptadecoic acid	heptadecanoic acid		chebi:15904	chebi:39418		wikipedia	Heptadecanoic_acid;	;beilstein	1781004;	;hmdb	HMDB02259;	;formula	C17H34O2;	;gmelin	253195;	;lipid_maps_instance	LMFA01010017;	;cas	506-12-7;	;metacyc	CPD-7830;	;pmid	13269382	17439666	13403863	13400103	24708591;	;knapsack	C00007426;	;reaxys	1781004
chebi:111099				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		InChI=1S/C36H48N4O5/c1-26-22-40(27(2)25-41)36(43)32-21-31(38-35(42)20-29-11-6-5-7-12-29)13-14-33(32)45-28(3)10-8-9-19-44-34(26)24-39(4)23-30-15-17-37-18-16-30/h5-7,11-18,21,26-28,34,41H,8-10,19-20,22-25H2,1-4H3,(H,38,42)/t26-,27+,28+,34+/m1/s1	C36H48N4O5	616.791	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	NYAGJJIVOVZRJD-CBZWUMFZSA-N		chebi:24995		lincs	LSM-22542;	;formula	C36H48N4O5
chebi:52506				3-bromopyran-4-one		Brc1coccc1=O	3-bromo-4H-pyran-4-one	3-bromo-4-pyranone	174.98000	C5H3BrO2	JSGMJJHNISTZLG-UHFFFAOYSA-N	InChI=1S/C5H3BrO2/c6-4-3-8-2-1-5(4)7/h1-3H	3-bromo-4-pyrone		chebi:131906		beilstein	109163;	;formula	C5H3BrO2
chebi:126857				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	InChI=1S/C21H34N4O6S/c1-13(2)22-21(28)23-16-7-8-18-17(9-16)20(27)25(15(4)12-26)10-14(3)19(31-18)11-24(5)32(6,29)30/h7-9,13-15,19,26H,10-12H2,1-6H3,(H2,22,23,28)/t14-,15-,19-/m0/s1	470.585	IGDQWSJWXZKUIQ-DOXZYTNZSA-N	C21H34N4O6S		chebi:35618		lincs	LSM-38420;	;formula	C21H34N4O6S
chebi:93035				6-(1,3-benzodioxol-5-yl)-N-methyl-N-(thiophen-2-ylmethyl)-4-quinazolinamine		InChI=1S/C21H17N3O2S/c1-24(11-16-3-2-8-27-16)21-17-9-14(4-6-18(17)22-12-23-21)15-5-7-19-20(10-15)26-13-25-19/h2-10,12H,11,13H2,1H3	C21H17N3O2S	375.445	LXDHFJUOCGKVAV-UHFFFAOYSA-N	CN(CC1=CC=CS1)C2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5				lincs	LSM-3313;	;formula	C21H17N3O2S
chebi:79951				Doisynoestrol		cis-1-Ethyl-1,2,3,4-tetrahydro-7-methoxy-2-methyl-2-phenanthrenecarboxylic acid	InChI=1S/C19H22O3/c1-4-17-16-7-5-12-11-13(22-3)6-8-14(12)15(16)9-10-19(17,2)18(20)21/h5-8,11,17H,4,9-10H2,1-3H3,(H,20,21)/t17-,19+/m0/s1	HZZSXUIUESWVSS-PKOBYXMFSA-N	298.37620	C19H22O3	CC[C@H]1c2ccc3cc(OC)ccc3c2CC[C@@]1(C)C(O)=O				cas	15372-34-6;	;kegg	C15453;	;formula	C19H22O3
chebi:74622				15-oxo-beta-bilirubin		CC1=C(CCC(O)=O)\\C(NC1=O)=C\\c1[nH]c(C(=O)c2[nH]c(\\C=C3NC(=O)C(C=C)=C/3C)c(C=C)c2C)c(C)c1CCC(O)=O	ULCYRFMKALIVKM-BIBXUMTPSA-N	598.64570	C33H34N4O7	InChI=1S/C33H34N4O7/c1-7-19-16(4)29(34-24(19)13-23-15(3)20(8-2)33(44)36-23)31(42)30-17(5)21(9-11-27(38)39)25(35-30)14-26-22(10-12-28(40)41)18(6)32(43)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/b23-13-,26-14-		chebi:35692		pmid	20180905;	;formula	C33H34N4O7
chebi:98857				(2S,3S,3aR,9bR)-7-[3-[dimethylamino(oxo)methyl]phenyl]-1-ethyl-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C25H32N4O4/c1-6-28-21-18(19(14-30)22(28)25(33)27(4)5)13-29-20(21)11-10-17(24(29)32)15-8-7-9-16(12-15)23(31)26(2)3/h7-12,18-19,21-22,30H,6,13-14H2,1-5H3/t18-,19-,21+,22-/m0/s1	452.547	QNTNHIANOHBUGN-MPJJRAAHSA-N	C25H32N4O4	CCN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC(=CC=C4)C(=O)N(C)C)[C@@H]([C@H]1C(=O)N(C)C)CO				lincs	LSM-10236;	;formula	C25H32N4O4
chebi:123992				(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		InChI=1S/C24H41N3O4/c1-17-15-27(18(2)16-28)24(29)21-13-20(26(5)6)10-11-22(21)31-19(3)9-7-8-12-30-23(17)14-25-4/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18+,19-,23-/m0/s1	435.601	AHFPIWRBAUHSCU-YWNPBTLJSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CNC	C24H41N3O4		chebi:24995		lincs	LSM-35434;	;formula	C24H41N3O4
chebi:95177				1-[(5R,6S,6aR)-6-[3-(dimethylamino)propoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol		CC1(O[C@@H]2[C@H]([C@H](OC2O1)C(CO)O)OCCCN(C)C)C	InChI=1S/C14H27NO6/c1-14(2)20-12-11(18-7-5-6-15(3)4)10(9(17)8-16)19-13(12)21-14/h9-13,16-17H,5-8H2,1-4H3/t9?,10-,11+,12-,13?/m1/s1	305.368	C14H27NO6	YXBQLONCIPUQKO-VFIJVLHUSA-N				lincs	LSM-6458;	;formula	C14H27NO6
chebi:28216		chebi:25321	chebi:6883		methylmercury chloride		251.07722	MeHgCl	chloro(methyl)mercury	mercury methyl chloride	C[Hg]Cl	monomethylmercury chloride	BABMCXWQNSQAOC-UHFFFAOYSA-M	methylmercuric chloride	Methylmercury chloride	chloromethylmercury	CH3HgCl	CH3ClHg	[HgClMe]	InChI=1S/CH3.ClH.Hg/h1H3;1H;/q;;+1/p-1				beilstein	3600218;	;kegg	C11146;	;formula	CH3ClHg;	;gmelin	1932;	;um-bbd_compid	c0092;	;cas	115-09-3
chebi:97484				LSM-8863		InChI=1S/C34H40N4O5/c1-22-18-38(23(2)20-39)33(40)32-31(28-15-8-9-16-29(28)37(32)4)27-14-7-6-11-24(27)21-43-30(22)19-36(3)34(41)35-25-12-10-13-26(17-25)42-5/h6-17,22-23,30,39H,18-21H2,1-5H3,(H,35,41)/t22-,23-,30+/m0/s1	C34H40N4O5	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	584.706	FNKQMQRSMOAQIH-ZTNZZFSWSA-N		chebi:46867		lincs	LSM-8863;	;formula	C34H40N4O5
chebi:109462				N-(4-methoxyphenyl)-2-benzofurancarboxamide		InChI=1S/C16H13NO3/c1-19-13-8-6-12(7-9-13)17-16(18)15-10-11-4-2-3-5-14(11)20-15/h2-10H,1H3,(H,17,18)	TXXUEJSPPYBINY-UHFFFAOYSA-N	267.280	COC1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3O2	C16H13NO3				lincs	LSM-20859;	;formula	C16H13NO3
chebi:81964				Metobromuron		InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)	259.10000	CON(C)C(=O)Nc1ccc(Br)cc1	C9H11BrN2O2	WLFDQEVORAMCIM-UHFFFAOYSA-N				cas	3060-89-7;	;kegg	C18793;	;formula	C9H11BrN2O2
chebi:117082				3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-2-propenamide		InChI=1S/C14H12FNOS/c15-12-6-3-11(4-7-12)5-8-14(17)16-10-13-2-1-9-18-13/h1-9H,10H2,(H,16,17)	C1=CSC(=C1)CNC(=O)C=CC2=CC=C(C=C2)F	FHMIMWWQRYDTRF-UHFFFAOYSA-N	261.316	C14H12FNOS		chebi:23247		lincs	LSM-28529;	;formula	C14H12FNOS
chebi:52160				procaine(1+)		4-amino-benzoic acid 2-diethylammonio-ethyl ester monocation	237.31800	[H+].CCN(CC)CCOC(=O)c1ccc(N)cc1	InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3/p+1	MFDFERRIHVXMIY-UHFFFAOYSA-O	C13H21N2O2				beilstein	3674525;	;reaxys	3674525;	;formula	C13H21N2O2
chebi:22658				aspartate family amino acid		aspartate family amino acids	aspartic acid family amino acids	oxaloacetate/aspartate family amino acids	aspartic acid family amino acid	oxaloacetate family amino acids	oxaloacetate/aspartate family amino acid	oxaloacetate family amino acid		chebi:83813	chebi:15705		pmid	4386082	4721772	5074276	5016260	4394351;	;formula	
chebi:37485		chebi:24672	chebi:13829		hydroxyanthraquinones		an hydroxyanthraquinone		chebi:22580		formula	
chebi:72961				N-octadecanoylsphingosine		N-(octadecanoyl)sphing-4-enine	N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]octadecanamide	VODZWWMEJITOND-NXCSZAMKSA-N	Ceramide (d18:1/18:0)	N-octadecanoylsphing-4-enine	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCCCCC	N-stearoylsphingosine	N-(octadecanoyl)-sphing-4-enine	C18 Cer	InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+/t34-,35+/m0/s1	N-(stearoyl)ceramide	565.95380	C36H71NO3	Cer(d18:1/18:0)	N-stearoylsphing-4-enine	N-(octadecanoyl)ceramide		chebi:52639		hmdb	HMDB04950;	;reaxys	1717539;	;pmid	6814427	7923481;	;formula	C36H71NO3;	;lipid_maps_instance	LMSP02010006
chebi:117053				2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenyl-2-propenamide		339.370	NCAVOTMEMZFWEF-UHFFFAOYSA-N	InChI=1S/C17H13N3O3S/c1-11(9-12-5-3-2-4-6-12)16(21)19-17-18-14-8-7-13(20(22)23)10-15(14)24-17/h2-10H,1H3,(H,18,19,21)	C17H13N3O3S	CC(=CC1=CC=CC=C1)C(=O)NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-]		chebi:23247		lincs	LSM-28500;	;formula	C17H13N3O3S
chebi:16422		chebi:13830	chebi:40930	chebi:11964	chebi:20322	chebi:2709		androst-4-ene-3,17-dione		AEMFNILZOJDQLW-QAGGRKNESA-N	Androst-4-ene-3,17-dione	Androstenedione	286.40850	Delta(4)-androstene-3,17-dione	InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]	4-ANDROSTENE-3-17-DIONE	androst-4-ene-3,17-dione	4-Androstene-3,17-dione	Delta(4)-androsten-3,17-dione	C19H26O2		chebi:47909	chebi:19168		wikipedia	Androstenedione;	;pdbechem	ASD;	;kegg	D00051	C00280;	;formula	C19H26O2;	;lipid_maps_instance	LMST02020007;	;beilstein	2059239;	;metacyc	ANDROST4ENE;	;knapsack	C00003644;	;pmid	24740546	24423344;	;cas	63-05-8;	;hmdb	HMDB00053;	;gmelin	961672;	;drugbank	DB01536;	;reaxys	2059239
chebi:69034				(-)-Cereolactam		(8S)-3,6-Dihydroxy-1,7,7,8-tetramethyl-7,8-dihydrobenzo[cd]furo[2,3-f]indol-4(5H)-one	299.32120	ZEVXHSMDHQZKIS-ZETCQYMHSA-N	C[C@@H]1Oc2c(c(O)c3NC(=O)c4c(O)cc(C)c2c34)C1(C)C	C17H17NO4	InChI=1S/C17H17NO4/c1-6-5-8(19)10-11-9(6)15-12(17(3,4)7(2)22-15)14(20)13(11)18-16(10)21/h5,7,19-20H,1-4H3,(H,18,21)/t7-/m0/s1				pmid	21923104;	;formula	C17H17NO4
chebi:39310				(1S)-trans-(alphaR)-cyfluthrin		C22H18Cl2FNO3	InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18-,20+/m0/s1	CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1ccc(F)c(Oc2ccccc2)c1	QQODLKZGRKWIFG-ZAAXVRCTSA-N	(R)-cyano(4-fluoro-3-phenoxyphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate	434.28706		chebi:50351		beilstein	8351888;	;formula	C22H18Cl2FNO3
chebi:99245				2-[(1R,3S,4aR,9aS)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		BVQWYDMOVFWUGX-RWCSOYMTSA-N	COC(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4	412.437	InChI=1S/C22H24N2O6/c1-28-20(26)11-15-10-17-16-9-14(24-22(27)23-13-5-3-2-4-6-13)7-8-18(16)30-21(17)19(12-25)29-15/h2-9,15,17,19,21,25H,10-12H2,1H3,(H2,23,24,27)/t15-,17+,19+,21-/m0/s1	C22H24N2O6				lincs	LSM-10624;	;formula	C22H24N2O6
chebi:63227				hapten GNL		GNL hapten	N-[6-({[(1R,2R,3S,5S)-3-{[hydroxy(phenyl)phosphoryl]oxy}-8-methyl-8-azabicyclo[3.2.1]oct-2-yl]carbonyl}oxy)hexanoyl]-beta-alanine	C24H35N2O8P	GNL	XCVMZQUXSKASCG-JBYGMCGMSA-N	InChI=1S/C24H35N2O8P/c1-26-17-11-12-19(26)23(20(16-17)34-35(31,32)18-8-4-2-5-9-18)24(30)33-15-7-3-6-10-21(27)25-14-13-22(28)29/h2,4-5,8-9,17,19-20,23H,3,6-7,10-16H2,1H3,(H,25,27)(H,28,29)(H,31,32)/t17-,19+,20-,23+/m0/s1	510.51710	[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OP(O)(=O)c1ccccc1)C(=O)OCCCCCC(=O)NCCC(O)=O)N2C				reaxys	8812525;	;formula	C24H35N2O8P;	;pmid	17084858	16472740	11206477
chebi:43739		chebi:37885	chebi:43731		(4R)-5-oxo-L-leucine		InChI=1S/C6H11NO3/c1-4(3-8)2-5(7)6(9)10/h3-5H,2,7H2,1H3,(H,9,10)/t4-,5+/m1/s1	145.15648	C[C@H](C[C@H](N)C(O)=O)C=O	(4R)-5-oxo-L-leucine	C6H11NO3	LED	ALVALNHXAQAJAM-UHNVWZDZSA-N		chebi:83822		formula	145.15648	C6H11NO3
chebi:130157				[(1R)-7-methoxy-9-methyl-1'-[[4-(2-pyridinyl)phenyl]methyl]-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		482.618	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CCN(CC4)CC5=CC=C(C=C5)C6=CC=CC=N6)CO	InChI=1S/C30H34N4O2/c1-33-27-17-23(36-2)10-11-24(27)28-29(33)26(19-35)32-20-30(28)12-15-34(16-13-30)18-21-6-8-22(9-7-21)25-5-3-4-14-31-25/h3-11,14,17,26,32,35H,12-13,15-16,18-20H2,1-2H3/t26-/m0/s1	C30H34N4O2	ZCUGYRQXJWLUBG-SANMLTNESA-N				lincs	LSM-41707;	;formula	C30H34N4O2
chebi:67782				Trigonosin D		[H][C@@]12C[C@H](C)[C@H](O)[C@]11O[C@](C)([C@H]1O)[C@@H](OC(C)=O)[C@@]1([H])[C@@H](OC(C)=O)[C@@](OC(=O)c3ccccc3)([C@@H](OC(C)=O)[C@@H](C)[C@]21O)C(C)=C	C33H42O12	630.67940	InChI=1S/C33H42O12/c1-15(2)32(44-28(38)21-12-10-9-11-13-21)25(41-18(5)34)17(4)31(40)22-14-16(3)24(37)33(22)29(39)30(8,45-33)26(42-19(6)35)23(31)27(32)43-20(7)36/h9-13,16-17,22-27,29,37,39-40H,1,14H2,2-8H3/t16-,17+,22-,23-,24-,25-,26-,27+,29+,30-,31-,32-,33+/m0/s1	(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-8,10,12-Triacetoxy-2,6,15-trihydroxy-9-isopropenyl-3,7,13-trimethyl-14-oxatetracyclo[11.1.1.0[1,5].0[6,11]]pentadec-9-yl benzoate	LZUPONYGHMLQEQ-KPHPJPRYSA-N				pmid	21192108;	;formula	C33H42O12
chebi:50389				alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucose		FBJQEBRMDXPWNX-QHOUIDNNSA-N	InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16+,17+,18+/m1/s1	alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranose	OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	504.43710	C18H32O16				reaxys	7470195;	;formula	C18H32O16
chebi:108536				7-chloro-4-[4-(3,4-dimethylphenyl)sulfonyl-1-piperazinyl]quinoline		InChI=1S/C21H22ClN3O2S/c1-15-3-5-18(13-16(15)2)28(26,27)25-11-9-24(10-12-25)21-7-8-23-20-14-17(22)4-6-19(20)21/h3-8,13-14H,9-12H2,1-2H3	415.938	C21H22ClN3O2S	CC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl)C	FLHDNJGEUVKNGX-UHFFFAOYSA-N				lincs	LSM-19910;	;formula	C21H22ClN3O2S
chebi:57795				1-phosphatidyl-1D-myo-inositol 5-phosphate(3-)		1-phosphatidyl-1D-myo-inositol 5-phosphate trianions	a 1,2-diacyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate)	1-phosphatidyl-1D-myo-inositol 5-phosphate trianion	465.17470	2,3-bis(alkanoyloxy)propyl (1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonatooxy)cyclohexyl phosphate	[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC([*])=O	C11H15O16P2R2		chebi:62643	chebi:83189		formula	C11H15O16P2R2
chebi:94135				2,5-ditert-butyl-4-methoxyphenol		FLLRQABPKFCXSO-UHFFFAOYSA-N	C15H24O2	CC(C)(C)C1=CC(=C(C=C1OC)C(C)(C)C)O	InChI=1S/C15H24O2/c1-14(2,3)10-9-13(17-7)11(8-12(10)16)15(4,5)6/h8-9,16H,1-7H3	236.350		chebi:51683		lincs	LSM-4747;	;formula	C15H24O2
chebi:91667				3-(1,3-benzodioxol-5-yl)propane-1,2-diol		C1OC2=C(O1)C=C(C=C2)CC(CO)O	InChI=1S/C10H12O4/c11-5-8(12)3-7-1-2-9-10(4-7)14-6-13-9/h1-2,4,8,11-12H,3,5-6H2	FYDVPEVHFUBOJG-UHFFFAOYSA-N	196.200	C10H12O4				lincs	LSM-1505;	;formula	C10H12O4
chebi:122542				2-methoxy-N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C26H35N3O5	IASRPSUKVFSJOB-NXMSCROESA-N	InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-12-11-19(13-21(23)26(31)29(4)15-24(17)33-6)27-25(30)20-9-7-8-10-22(20)32-5/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18+,24-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C	469.574		chebi:24995		lincs	LSM-33985;	;formula	C26H35N3O5
chebi:64931				lysophosphatidyl-1D-myo-inositol		lysophosphatidylinositol	lysophosphatidylinositols	C9H17O11PR2	monoacyl-sn-glycero-3-phospho-1D-myo-inositol	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(=O)OC[C@@H](CO[*])O[*])[C@H](O)[C@@H]1O		chebi:36315		formula	C9H17O11PR2
chebi:107068				N-[(R)-[(1R,2R)-2-butylcyclopropyl]-(4-chlorophenyl)methyl]-2-thiophenecarboxamide		QKLOHIAMQQCGHP-KYJSFNMBSA-N	InChI=1S/C19H22ClNOS/c1-2-3-5-14-12-16(14)18(13-7-9-15(20)10-8-13)21-19(22)17-6-4-11-23-17/h4,6-11,14,16,18H,2-3,5,12H2,1H3,(H,21,22)/t14-,16-,18+/m1/s1	CCCC[C@@H]1C[C@H]1[C@H](C2=CC=C(C=C2)Cl)NC(=O)C3=CC=CS3	C19H22ClNOS	347.904				lincs	LSM-18422;	;formula	C19H22ClNOS
chebi:59112				3-heptadecylcatechol		3-n-heptadecylcatechol	3-Heptadecyl-1,2-benzenediol	InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h17,19-20,24-25H,2-16,18H2,1H3	3-heptadecylbenzene-1,2-diol	C23H40O2	348.56250	CCCCCCCCCCCCCCCCCc1cccc(O)c1O	HDC	DXRKLUVKXMAMOV-UHFFFAOYSA-N	3-n-heptadecylpyrocatechol	3-heptadecylpyrocatechol				cas	5862-27-1;	;beilstein	2385701;	;pmid	3742608	6231243;	;formula	C23H40O2
chebi:119798				2,4-dioxo-1H-pyrimidine-5-carboxylic acid [2-(2-bromoanilino)-2-oxoethyl] ester		CEHDVRLOYYUQEZ-UHFFFAOYSA-N	368.140	C13H10BrN3O5	InChI=1S/C13H10BrN3O5/c14-8-3-1-2-4-9(8)16-10(18)6-22-12(20)7-5-15-13(21)17-11(7)19/h1-5H,6H2,(H,16,18)(H2,15,17,19,21)	C1=CC=C(C(=C1)NC(=O)COC(=O)C2=CNC(=O)NC2=O)Br		chebi:78574		lincs	LSM-31242;	;formula	C13H10BrN3O5
chebi:22489				aminoacylquinone		aminoacylquinones		chebi:36141		
chebi:100168				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C25H36N4O5S/c1-6-35(31,32)27-20-10-11-23-22(13-20)25(30)28(4)16-24(33-5)18(2)14-29(19(3)17-34-23)15-21-9-7-8-12-26-21/h7-13,18-19,24,27H,6,14-17H2,1-5H3/t18-,19-,24+/m1/s1	C25H36N4O5S	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C	504.644	NFKQXDUJHPCZLU-IECBHUPTSA-N		chebi:24995		lincs	LSM-11545;	;formula	C25H36N4O5S
chebi:120871				2-[[7-(4-methoxyphenyl)-5-phenyl-4-pyrrolo[2,3-d]pyrimidinyl]thio]propanoic acid ethyl ester		433.525	OACRKUQJSHASPK-UHFFFAOYSA-N	C24H23N3O3S	CCOC(=O)C(C)SC1=NC=NC2=C1C(=CN2C3=CC=C(C=C3)OC)C4=CC=CC=C4	InChI=1S/C24H23N3O3S/c1-4-30-24(28)16(2)31-23-21-20(17-8-6-5-7-9-17)14-27(22(21)25-15-26-23)18-10-12-19(29-3)13-11-18/h5-16H,4H2,1-3H3				lincs	LSM-32314;	;formula	C24H23N3O3S
chebi:95325				LSM-6681		381.423	QJMFPDBBSFMUCX-UHFFFAOYSA-N	InChI=1S/C22H23NO5/c1-26-18-13-16(14-19(27-2)21(18)28-3)9-11-20(24)23-12-4-5-17(22(23)25)10-8-15-6-7-15/h5,9,11,13-15H,4,6-7,12H2,1-3H3	C22H23NO5	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=C(C2=O)C#CC3CC3				lincs	LSM-6681;	;formula	C22H23NO5
chebi:59246				sulcofuron		C19H12Cl4N2O5S	5-chloro-2-(4-chloro-2-{[(3,4-dichlorophenyl)carbamoyl]amino}phenoxy)benzene-1-sulfonic acid	MKUMTCOTMQPYTQ-UHFFFAOYSA-N	InChI=1S/C19H12Cl4N2O5S/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12/h1-9H,(H2,24,25,26)(H,27,28,29)	OS(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1	522.18600		chebi:33555	chebi:23697		pesticides	sulcofuron;	;formula	C19H12Cl4N2O5S;	;cas	24019-05-4;	;beilstein	3517243;	;patent	US5912270;	;reaxys	3517243;	;pmid	8841454
chebi:17527		chebi:11134	chebi:18858	chebi:481		1,2,3,6-tetrakis-O-galloyl-beta-D-glucose		C34H28O22	RATQVALKDAUZBW-XPMKZLBQSA-N	788.57292	1,2,3,6-tetrakis-O-galloyl-beta-D-glucose	1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose	1,2,3,6-Tetra-O-galloyl-beta-D-glucose	1,2,3,6-tetrakis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose	O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1	InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1		chebi:37576	chebi:24183		cas	79886-50-3;	;beilstein	3584855;	;kegg	C04516;	;formula	C34H28O22
chebi:89448				DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/0:0)		DG(22:5w6/18:2w6)	C43H70O5	Diacylglycerol(22:5w6/18:2w6)	DAG(40:7)	C([C@@](COC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate	DAG(22:5n6/18:2n6)	JRWYXGSAPUEGDE-FAUBTCNBSA-N	1-Docosapentaenoyl-2-linoleoyl-sn-glycerol	Diacylglycerol(22:5n6/18:2n6)	DAG(22:5/18:2)	Diglyceride	Diacylglycerol	DG(22:5/18:2)	InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,25,27,31,33,41,44H,3-10,15-16,20,24,26,28-30,32,34-40H2,1-2H3/b13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,33-31-/t41-/m0/s1	Diacylglycerol(22:5/18:2)	Diacylglycerol(40:7)	DAG(22:5w6/18:2w6)	DG(40:7)	1-Osbondoyl-2-linoleoyl-sn-glycerol	667.015	DG(22:5n6/18:2n6)		chebi:18035		hmdb	HMDB07712;	;pmid	20671299;	;formula	C43H70O5
chebi:112493				1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea		IQZUEXURVFCKFC-WWMYMODYSA-N	526.553	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@@H](C)CO	C24H33F3N6O4	InChI=1S/C24H33F3N6O4/c1-16-12-32(17(2)14-34)22(35)8-5-9-33-20(11-28-30-33)15-37-21(16)13-31(3)23(36)29-19-7-4-6-18(10-19)24(25,26)27/h4,6-7,10-11,16-17,21,34H,5,8-9,12-15H2,1-3H3,(H,29,36)/t16-,17+,21+/m1/s1		chebi:24995		lincs	LSM-23905;	;formula	C24H33F3N6O4
chebi:17515		chebi:39975	chebi:12404	chebi:10566	chebi:24185	chebi:12400	chebi:24194	chebi:10570		L-gamma-glutamyl-L-cysteine		250.27324	InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1	gamma-Glutamylcysteine	gammaGluCys	Glu(-Cys)	N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O	gamma-Glu-Cys	5-L-Glutamyl-L-cysteine	C8H14N2O5S	L-gamma-Glutamylcysteine	L-gamma-glutamyl-L-cysteine	RITKHVBHSGLULN-WHFBIAKZSA-N	gamma-L-Glutamyl-L-cysteine		chebi:24195		wikipedia	Gamma-Glutamylcysteine;	;kegg	C00669;	;hmdb	HMDB01049;	;formula	C8H14N2O5S;	;cas	636-58-8;	;drugbank	DB03408;	;pmid	11409324;	;reaxys	1729154;	;knapsack	C00007507;	;metacyc	L-GAMMA-GLUTAMYLCYSTEINE
chebi:77791				luteolin 7-O-beta-D-glucoside(1-)		C21H19O11	2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-4-oxo-4H-chromen-5-olate	447.36950	OC[C@H]1O[C@@H](Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/p-1/t16-,18-,19+,20-,21-/m1/s1	luteolin 7-O-beta-D-glucoside	PEFNSGRTCBGNAN-QNDFHXLGSA-M				formula	C21H19O11
chebi:65988				gummiferaoside C		2336.59240	InChI=1S/C113H178O50/c1-22-107(16,161-99-83(135)73(125)67(119)51(8)146-99)36-26-29-48(5)93(140)155-88-53(10)149-101(86(138)79(88)131)163-109(18,24-3)37-27-30-49(6)94(141)156-87-52(9)148-100(85(137)78(87)130)162-108(17,23-2)35-25-28-47(4)92(139)153-65-42-113(104(142)160-103-91(75(127)70(122)59(44-115)151-103)158-97-84(136)77(129)89(54(11)147-97)157-96-80(132)68(120)57(116)45-143-96)56(40-105(65,12)13)55-31-32-62-110(19)38-34-64(106(14,15)61(110)33-39-111(62,20)112(55,21)41-63(113)117)154-102-90(159-98-82(134)74(126)69(121)58(43-114)150-98)76(128)71(123)60(152-102)46-144-95-81(133)72(124)66(118)50(7)145-95/h22-24,28-31,50-54,56-91,95-103,114-138H,1-3,25-27,32-46H2,4-21H3/b47-28+,48-29+,49-30+/t50-,51-,52-,53-,54-,56+,57-,58-,59-,60-,61+,62-,63-,64+,65+,66+,67-,68+,69-,70-,71-,72+,73+,74+,75+,76+,77-,78-,79-,80-,81-,82-,83-,84+,85-,86-,87-,88-,89-,90-,91-,95-,96+,97-,98+,99+,100+,101+,102+,103+,107+,108-,109+,110+,111-,112-,113-/m1/s1	[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](C)O[C@]([H])(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC(=O)[C@]23C[C@H](OC(=O)C(\\C)=C\\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\\C)=C\\CC[C@@](C)(O[C@@H]5O[C@H](C)[C@@H](OC(=O)C(\\C)=C\\CC[C@@](C)(O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)C=C)[C@H](O)[C@H]5O)C=C)[C@H](O)[C@H]4O)C=C)C(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@]6([H])O[C@H](CO[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H](O)[C@H]1O	MGIDRSGNPPWHNL-AQNAKNDQSA-N	C113H178O50	beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-D-mannopyranosyl-(1->2)-1-O-[(3beta,16alpha,21beta)-21-({(2E,6S)-6-[(6-deoxy-4-O-{(2E,6R)-6-[(6-deoxy-4-O-{(2E,6R)-6-[(6-deoxy-beta-D-glucopyranosyl)oxy]-2,6-dimethylocta-2,7-dienoyl}-beta-D-glucopyranosyl)oxy]-2,6-dimethylocta-2,7-dienoyl}-beta-D-glucopyranosyl)oxy]-2,6-dimethylocta-2,7-dienoyl}oxy)-3-{[6-deoxy-beta-D-galactopyranosyl-(1->6)-[beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranosyl]oxy}-16-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose		chebi:51702		pmid	17263578;	;formula	C113H178O50;	;reaxys	11058835
chebi:90043				DG(22:0/18:4(6Z,9Z,12Z,15Z)/0:0)		DAG(22:0/18:4w3)	1-Behenoyl-2-stearidonoyl-sn-glycerol	Diglyceride	Diacylglycerol	DG(22:0/18:4n3)	DG(22:0/18:4w3)	DAG(22:0/18:4n3)	673.062	C([C@@](COC(CCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	DG(22:0/18:4)	Diacylglycerol(40:4)	(2S)-3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl docosanoate	Diacylglycerol(22:0/18:4w3)	DAG(22:0/18:4)	Diacylglycerol(22:0/18:4)	Diacylglycerol(22:0/18:4n3)	C43H76O5	SXRFCJXNEUITMA-RFJKBMEDSA-N	DG(40:4)	DAG(40:4)	InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,28,30,41,44H,3-5,7,9-11,13,15-17,19-22,24-27,29,31-40H2,1-2H3/b8-6-,14-12-,23-18-,30-28-/t41-/m0/s1		chebi:18035		hmdb	HMDB07599;	;pmid	20671299;	;formula	C43H76O5
chebi:57325				(E,E)-piperonyl-CoA(4-)		GEVZCNXLEOONCV-TZKXQVKESA-J	C33H40N7O19P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)penta-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1	InChI=1S/C33H44N7O19P3S/c1-33(2,28(44)31(45)36-10-9-23(41)35-11-12-63-24(42)6-4-3-5-19-7-8-20-21(13-19)54-18-53-20)15-56-62(51,52)59-61(49,50)55-14-22-27(58-60(46,47)48)26(43)32(57-22)40-17-39-25-29(34)37-16-38-30(25)40/h3-8,13,16-17,22,26-28,32,43-44H,9-12,14-15,18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b5-3+,6-4+/t22-,26-,27-,28+,32-/m1/s1	963.69200		chebi:58342		formula	C33H40N7O19P3S
chebi:61620				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-D-Manp		OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	(Man)4	KKMMOTKOMKVHGW-MWFILZMISA-N	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-D-Man	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose	InChI=1S/C24H42O21/c25-1-5-9(28)14(33)18(37)22(41-5)44-20-16(35)11(30)7(3-27)43-24(20)45-19-15(34)10(29)6(2-26)42-23(19)39-4-8-12(31)13(32)17(36)21(38)40-8/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22-,23+,24-/m1/s1	666.57770	alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-D-mannose	C24H42O21				kegg	G03287;	;pmid	1368530;	;formula	C24H42O21
chebi:57834				spermidine(3+)		148.26970	[NH3+]CCCC[NH2+]CCC[NH3+]	N-(3-ammoniopropyl)butane-1,4-diaminium	(4-azaniumylbutyl)(3-azaniumylpropyl)azanium	C7H22N3	spermidine	ATHGHQPFGPMSJY-UHFFFAOYSA-Q	InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2/p+3				metacyc	SPERMIDINE;	;formula	C7H22N3
chebi:73951				19-hydroxy-2,3-dinor-6-oxoprostaglandin F1alpha		C18H30O7	19-hydroxy-2,3-dinor-6-oxo-PGF1alpha	CC(O)CCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCC(O)=O	(13E,15S)-9alpha,11alpha,15,19-tetrahydroxy-2,3-dinor-6-oxoprost-13-en-1-oic acid	19-hydroxy-6-keto-2,3-dinor-prostaglandin F1alpha	19-hydroxy-2,3-dinor-6-keto-prostaglandin F1alpha	CCDLUYBTWPYEFY-VKOLDSHFSA-N	InChI=1S/C18H30O7/c1-11(19)3-2-4-12(20)5-7-14-15(17(23)10-16(14)22)9-13(21)6-8-18(24)25/h5,7,11-12,14-17,19-20,22-23H,2-4,6,8-10H2,1H3,(H,24,25)/b7-5+/t11?,12-,14+,15+,16+,17-/m0/s1	2,3-dinor-6-keto-19-hydroxy-prostaglandin F1alpha	19-hydroxy-2,3-dinor-6-oxo-prostaglandin F1alpha	358.42660	5-{(1R,2R,3R,5S)-2-[(1E,3S)-3,7-dihydroxyoct-1-en-1-yl]-3,5-dihydroxycyclopentyl}-4-oxopentanoic acid	2,3-dinor-6-oxo-19-hydroxy-prostaglandin F1alpha		chebi:26347	chebi:35950	chebi:35681		formula	C18H30O7
chebi:75879				4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp zwitterion		C20H33NO15	Ara3-Hyp	(2S,4S)-4-{[beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl]oxy}pyrrolidinium-2-carboxylate	527.47370	InChI=1S/C20H33NO15/c22-3-8-11(25)14(28)18(32-8)35-16-13(27)10(5-24)34-20(16)36-15-12(26)9(4-23)33-19(15)31-6-1-7(17(29)30)21-2-6/h6-16,18-28H,1-5H2,(H,29,30)/t6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,18+,19-,20+/m0/s1	OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@@H]2O[C@@H]2[C@@H](O)[C@H](CO)O[C@@H]2O[C@@H]2C[NH2+][C@@H](C2)C([O-])=O)[C@H](O)[C@H]1O	FLSWFDOLGDBPBF-MKAUJSBJSA-N	4-O-(beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl)-(2S,4S)-4-hydroxyproline				metacyc	CPD-15097;	;formula	C20H33NO15;	;pmid	21149454
chebi:37597				(S)-quinacrine		CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12	GPKJTRJOBQGKQK-INIZCTEOSA-N	InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m0/s1	(4S)-N(4)-(6-chloro-2-methoxyacridin-9-yl)-N(1),N(1)-diethylpentane-1,4-diamine	C23H30ClN3O	399.95662		chebi:8711		formula	C23H30ClN3O
chebi:93176				5-amino-1-(2-hydroxyethyl)-3-(1-naphthalenylmethyl)-4-pyrazolecarbonitrile		YOISMDAENMJUPZ-UHFFFAOYSA-N	C17H16N4O	InChI=1S/C17H16N4O/c18-11-15-16(20-21(8-9-22)17(15)19)10-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,22H,8-10,19H2	292.336	C1=CC=C2C(=C1)C=CC=C2CC3=NN(C(=C3C#N)N)CCO				lincs	LSM-3499;	;formula	C17H16N4O
chebi:98730				2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=C4OC	C26H33N3O6	483.558	InChI=1S/C26H33N3O6/c1-29(2)14-25(32)28-17-8-9-22-19(10-17)20-11-18(34-23(15-30)26(20)35-22)12-24(31)27-13-16-6-4-5-7-21(16)33-3/h4-10,18,20,23,26,30H,11-15H2,1-3H3,(H,27,31)(H,28,32)/t18-,20-,23-,26+/m1/s1	YCZDHCVCWSKGTE-SNMOHMLRSA-N		chebi:22475		lincs	LSM-10109;	;formula	C26H33N3O6
chebi:107131				5-[(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-2-methyl-6-thiazolo[3,2-b][1,2,4]triazolol		InChI=1S/C20H27N5O4S/c1-13-21-20-25(22-13)19(27)18(30-20)17(24-8-6-23(7-9-24)10-11-26)14-4-5-15(28-2)16(12-14)29-3/h4-5,12,17,26-27H,6-11H2,1-3H3	CC1=NN2C(=C(SC2=N1)C(C3=CC(=C(C=C3)OC)OC)N4CCN(CC4)CCO)O	433.526	XCJCPPSKBDLPAE-UHFFFAOYSA-N	C20H27N5O4S		chebi:51681		lincs	LSM-18485;	;formula	C20H27N5O4S
chebi:123991				N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		C29H42FN3O6S	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C	KDWFAOIYLGHTDK-VYZXROPESA-N	InChI=1S/C29H42FN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21+,22+,28+/m1/s1	579.726		chebi:24995		lincs	LSM-35433;	;formula	C29H42FN3O6S
chebi:2503				Affinisine		InChI=1S/C20H24N2O/c1-3-12-10-22-18-9-15-13-6-4-5-7-17(13)21(2)20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,23H,8-11H2,1-2H3/b12-3-/t14-,16?,18-,19-/m0/s1	C\\C=C1\\CN2[C@H]3Cc4c([C@@H]2C[C@@H]1C3CO)n(C)c1ccccc41	UVWQYWHKTZABSO-FZGOZLGSSA-N	C20H24N2O	Affinisine	308.418				cas	2912-11-0;	;kegg	C09022;	;knapsack	C00001676;	;formula	C20H24N2O
chebi:128948				1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-10-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		554.660	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO	C28H34N4O6S	ZCTHAUMPHRHCFX-XHNVNVPESA-N	InChI=1S/C28H34N4O6S/c1-18-15-32(19(2)17-33)27(34)22-12-8-14-24(30-39(4,36)37)26(22)38-25(18)16-31(3)28(35)29-23-13-7-10-20-9-5-6-11-21(20)23/h5-14,18-19,25,30,33H,15-17H2,1-4H3,(H,29,35)/t18-,19-,25+/m0/s1				lincs	LSM-40500;	;formula	C28H34N4O6S
chebi:79622				11alpha,17beta-Dihydroxy-1,4-androstadien-3-one		InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-17,21-22H,3-6,10H2,1-2H3/t13-,14-,15+,16-,17+,18-,19-/m0/s1	C19H26O3	XBDIPICFPCBNBB-RUOITVIXSA-N	302.40790	C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O				kegg	C15103;	;formula	C19H26O3
chebi:128544				cyclohexyl-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(pyridin-4-ylmethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		InChI=1S/C29H36N4O3/c1-31-24-14-22(36-2)8-9-23(24)26-27(31)25(16-34)32(15-20-10-12-30-13-11-20)17-29(26)18-33(19-29)28(35)21-6-4-3-5-7-21/h8-14,21,25,34H,3-7,15-19H2,1-2H3/t25-/m1/s1	WMEDZRPLZKJLHD-RUZDIDTESA-N	488.622	C29H36N4O3	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)C5CCCCC5)CC6=CC=NC=C6)CO				lincs	LSM-40098;	;formula	C29H36N4O3
chebi:72593				15-ketoprostaglandin F1alpha		15-oxoprostaglandin F1alpha	(9alpha,11alpha,13E)-9,11-dihydroxy-15-oxoprost-13-en-1-oic acid	15-oxo-PGF1alpha	CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(O)=O	15k-PGF1a	15-ketoprostaglandin F1alpha	15-keto-PGF1alpha	354.48100	C20H34O5	InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-19,22-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,18+,19-/m1/s1	QPXXPLNAYDQELM-QNXXGYPUSA-N	9S,11R-dihydroxy-15-oxo-13E-prostaenoic acid		chebi:36066		reaxys	2951603;	;formula	C20H34O5;	;lipid_maps_instance	LMFA03010150
chebi:78817				(5R)-5-hydroxyhexan-2-one		116.15830	(5R)-5-hydroxy-2-hexanone	C6H12O2	InChI=1S/C6H12O2/c1-5(7)3-4-6(2)8/h5,7H,3-4H2,1-2H3/t5-/m1/s1	C[C@@H](O)CCC(C)=O	ZSDLLTJVENEIDW-RXMQYKEDSA-N	(R)-5-hydroxyhexan-2-one	(5R)-5-hydroxyhexan-2-one		chebi:78816		reaxys	6287241;	;formula	C6H12O2
chebi:90423				D-methionine 2-naphthylamide		InChI=1S/C15H18N2OS/c1-19-9-8-14(16)15(18)17-13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10,14H,8-9,16H2,1H3,(H,17,18)/t14-/m1/s1	N-naphthalen-2-yl-D-methioninamide	C15H18N2OS	CHWHUPKCZKLQIM-CQSZACIVSA-N	D-methionine beta-naphthylamide	274.383	C(=O)([C@H](N)CCSC)NC=1C=CC2=C(C1)C=CC=C2		chebi:90421		reaxys	21067499;	;formula	C15H18N2OS
chebi:38653				methylbutyric acid		C5H10O2	methylbutanoic acid		chebi:26666	chebi:39417	chebi:62499		pmid	13105653;	;formula	C5H10O2
chebi:117849				4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		XJLXIOLTLBOFKC-QSGNWFJVSA-N	C29H50N4O7S	InChI=1S/C29H50N4O7S/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-28(35)12-10-15-31(4)5)13-14-26(25)40-23(3)11-8-9-16-39-27(21)19-32(6)41(7,37)38/h13-14,17,21-23,27,34H,8-12,15-16,18-20H2,1-7H3,(H,30,35)/t21-,22+,23-,27-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	598.797		chebi:24995		lincs	LSM-29298;	;formula	C29H50N4O7S
chebi:107021				1-cyclohexyl-3-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C35H53N5O5	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	623.827	NGSMHOKAGHIENU-JIXXDEQJSA-N	InChI=1S/C35H53N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,41H,5-12,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26-,27+,33-/m1/s1		chebi:24995		lincs	LSM-18375;	;formula	C35H53N5O5
chebi:95653				4-[(4R,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-2-methyl-3-butyn-2-ol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)(C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)F)[C@H](C)CO	518.643	C27H35FN2O5S	DFIFSWMEHHNDQD-UMEGOILYSA-N	InChI=1S/C27H35FN2O5S/c1-19-15-30(20(2)18-31)36(33,34)26-11-8-21(12-13-27(3,4)32)14-24(26)35-25(19)17-29(5)16-22-6-9-23(28)10-7-22/h6-11,14,19-20,25,31-32H,15-18H2,1-5H3/t19-,20-,25-/m1/s1				lincs	LSM-7032;	;formula	C27H35FN2O5S
chebi:102269				2-[(2R,3S,6S)-3-amino-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		C9H15NO4	InChI=1S/C9H15NO4/c1-13-9(12)4-6-2-3-7(10)8(5-11)14-6/h2-3,6-8,11H,4-5,10H2,1H3/t6-,7+,8+/m1/s1	201.220	COC(=O)C[C@H]1C=C[C@@H]([C@@H](O1)CO)N	PDEPTYJJYHVXNY-CSMHCCOUSA-N				lincs	LSM-13622;	;formula	C9H15NO4
chebi:124805				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		AIGHFSCVNSRQGM-DGUDUIIESA-N	InChI=1S/C29H33N5O6/c1-18-13-34(19(2)16-35)29(37)21-5-4-6-22(32-28(36)23-12-30-9-10-31-23)27(21)40-26(18)15-33(3)14-20-7-8-24-25(11-20)39-17-38-24/h4-12,18-19,26,35H,13-17H2,1-3H3,(H,32,36)/t18-,19-,26-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	C29H33N5O6	547.603				lincs	LSM-36247;	;formula	C29H33N5O6
chebi:125454				LSM-36946		CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O	810.976	C46H58N4O9	InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3	JXLYSJRDGCGARV-UHFFFAOYSA-N				lincs	LSM-36946;	;formula	C46H58N4O9
chebi:53064				4-diphospho-1D-myo-inositol pentakisphosphate		OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O	740.01520	C6H19O27P7	InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-/m0/s1	UPHPWXPNZIOZJL-CNWJWELYSA-N	1,2,3,5,6-pentakis-O-phosphono-1D-myo-inositol 4-(trihydrogen diphosphate)		chebi:25447		formula	C6H19O27P7
chebi:29102				natride		Na(-)	natride	22.98977	sodium anion	natride(1-)	[Na-]	natride(-I)	InChI=1S/Na/q-1	Na	GVGHZEYNQYAORP-UHFFFAOYSA-N				cas	19181-13-6;	;gmelin	14914;	;formula	Na
chebi:64009				hydroperoxy fatty acid		hydroperoxy fatty acids		chebi:35366		
chebi:108616				N-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C22H35N3O5S	InChI=1S/C22H35N3O5S/c1-15-11-25(16(2)14-26)22(27)10-18-9-19(23-31(4,28)29)7-8-20(18)30-21(15)13-24(3)12-17-5-6-17/h7-9,15-17,21,23,26H,5-6,10-14H2,1-4H3/t15-,16+,21+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3CC3)[C@H](C)CO	LKTOUOMEFKMKTF-GCKMJXCFSA-N	453.597		chebi:35358		lincs	LSM-20016;	;formula	C22H35N3O5S
chebi:91790				phenyl-[1-(2-phenylethyl)-4-piperidinyl]methanol		295.419	InChI=1S/C20H25NO/c22-20(18-9-5-2-6-10-18)19-12-15-21(16-13-19)14-11-17-7-3-1-4-8-17/h1-10,19-20,22H,11-16H2	C20H25NO	C1CN(CCC1C(C2=CC=CC=C2)O)CCC3=CC=CC=C3	AXNGJCOYCMDPQG-UHFFFAOYSA-N		chebi:32877		lincs	LSM-1685;	;formula	C20H25NO
chebi:74286				(15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-CoA(4-)		(15Z,18Z,21Z,24Z)-3-ketotriacontatetraenoyl-CoA(4-)	ZXWSUHYGFMIIBP-TUGBWWEVSA-J	C51H80N7O18P3S	InChI=1S/C51H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h8-9,11-12,14-15,17-18,37-38,40,44-46,50,62-63H,4-7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-4/b9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1	3-oxo-(all cis)-(omega-6)-triacontatetraenoyl-CoA(4-)	3-oxo-(15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(15Z,18Z,21Z,24Z)-3-oxotriaconta-15,18,21,24-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	(15Z,18Z,21Z,24Z)-3-ketotriacontatetraenoyl-coenzyme A(4-)	(15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-coenzyme A(4-)	1204.20300	3-oxo-(15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA(4-)	3-oxo-C30:4(omega-6)-CoA(4-)	3-keto-(15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA(4-)	3-oxo-(15Z,18Z,21Z,24Z)-triacontatetraenoyl-coenzyme A(4-)	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:84948	chebi:57347		formula	C51H80N7O18P3S
chebi:117446				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		InChI=1S/C22H24N2O6/c1-28-21(27)11-15-10-17-16-9-14(24-20(26)8-13-4-6-23-7-5-13)2-3-18(16)30-22(17)19(12-25)29-15/h2-7,9,15,17,19,22,25H,8,10-12H2,1H3,(H,24,26)/t15-,17+,19-,22-/m1/s1	412.437	COC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4=CC=NC=C4	C22H24N2O6	WSHDHBDWIVSZGZ-MDDDDHJVSA-N				lincs	LSM-28895;	;formula	C22H24N2O6
chebi:64893				bornane-2,6-dione		1,7,7-trimethylbicyclo[2.2.1]heptane-2,6-dione	C10H14O2	166.21700	2,6-diketobornane	PCEVUTCFZAQRKV-UHFFFAOYSA-N	bornane-2,6-dione	CC1(C)C2CC(=O)C1(C)C(=O)C2	2,6-dioxobornane	InChI=1S/C10H14O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6H,4-5H2,1-3H3		chebi:46640		cas	1935-17-7;	;reaxys	7267639	1943384;	;metacyc	CPD-14304;	;formula	C10H14O2;	;pmid	11278926
chebi:42198				1-\{2-deoxy-3,5-O-[phenyl(phosphono)methylidene]-beta-L-threo-pentofuranosyl\}thymine		InChI=1S/C17H19N2O8P/c1-10-8-19(16(21)18-15(10)20)14-7-12-13(26-14)9-25-17(27-12,28(22,23)24)11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,18,20,21)(H2,22,23,24)/t12-,13-,14-,17-/m0/s1	[H]OP(=O)(O[H])[C@]1(OC([H])([H])[C@]2([H])O[C@]([H])(n3c([H])c(c(=O)n([H])c3=O)C([H])([H])[H])C([H])([H])[C@]2([H])O1)c1c([H])c([H])c([H])c([H])c1[H]	WTZFKHNHHRPQOU-WSMBLCCSSA-N	1-{2-deoxy-3,5-O-[phenyl(phosphono)methylidene]-beta-L-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione	410.31520	C17H19N2O8P		chebi:19255		pdbechem	DPB;	;formula	C17H19N2O8P
chebi:120				(-)-Tylocrebrine		C24H27NO4	YFEPHJVWLFGWKH-AWEZNQCLSA-N	(-)-Tylocrebrine	InChI=1S/C24H27NO4/c1-26-20-8-7-15-19-13-25-9-5-6-14(25)10-16(19)17-11-21(27-2)22(28-3)12-18(17)23(15)24(20)29-4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/t14-/m0/s1	COc1cc2c3C[C@@H]4CCCN4Cc3c3ccc(OC)c(OC)c3c2cc1OC	393.476				cas	61302-92-9;	;kegg	C10620;	;knapsack	C00002366;	;formula	C24H27NO4
chebi:111476				1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea		C35H38N4O6	610.701	InChI=1S/C35H38N4O6/c1-22-17-39(23(2)20-40)34(41)28-16-26(36-35(42)37-29-10-6-8-25-7-4-5-9-27(25)29)12-14-30(28)45-33(22)19-38(3)18-24-11-13-31-32(15-24)44-21-43-31/h4-16,22-23,33,40H,17-21H2,1-3H3,(H2,36,37,42)/t22-,23-,33+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC6=C(C=C5)OCO6)[C@@H](C)CO	MDVGURPVGABTFV-VYLNZKQVSA-N				lincs	LSM-22932;	;formula	C35H38N4O6
chebi:28194		chebi:25945	chebi:8032		petroselinic acid		(6Z)-octadec-6-enoic acid	cis-petroselinic acid	(Z)-6-octadecenoic acid	CNVZJPUDSLNTQU-SEYXRHQNSA-N	cis-octadec-6-enoic acid	282.462	Petroselinic acid	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-	(6Z)-Octadecenoic acid	Petroseleninsaeure	cis-omega-12-octadecenoic acid	cis-6-Octadecenoic acid	C18H34O2	Petroselinsaeure	(6Z)-petroselinic acid	Octadec-6c-ensaere	C(C/C=C\\CCCCCCCCCCC)CCC(=O)O	cis-Delta(6)-octadecenoic acid		chebi:36022		wikipedia	Petroselinic_acid;	;cas	593-39-5;	;kegg	C08363;	;hmdb	HMDB02080;	;formula	C18H34O2;	;lipid_maps_instance	LMFA01030066;	;beilstein	1726527;	;agr	IND44686551;	;pmid	9635505	25148954;	;knapsack	C00001235;	;reaxys	1726527
chebi:102219				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]-4-methylbenzenesulfonamide		457.548	AGCDJJGGWAFKHW-KAGYGMCKSA-N	InChI=1S/C22H27N5O4S/c1-16-4-7-19(8-5-16)32(29,30)25-20-9-6-18(31-22(20)15-28)10-12-27-14-21(24-26-27)17-3-2-11-23-13-17/h2-5,7-8,11,13-14,18,20,22,25,28H,6,9-10,12,15H2,1H3/t18-,20+,22-/m1/s1	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCN3C=C(N=N3)C4=CN=CC=C4	C22H27N5O4S				lincs	LSM-13575;	;formula	C22H27N5O4S
chebi:118703				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2R,5R,6R)-5-(ethylsulfonylamino)-6-(hydroxymethyl)-2-oxanyl]acetamide		CCS(=O)(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CC(=O)NC2CC3=CC=CC=C3C2	C19H28N2O5S	InChI=1S/C19H28N2O5S/c1-2-27(24,25)21-17-8-7-16(26-18(17)12-22)11-19(23)20-15-9-13-5-3-4-6-14(13)10-15/h3-6,15-18,21-22H,2,7-12H2,1H3,(H,20,23)/t16-,17-,18+/m1/s1	LZGNPRRVNFVBRK-KURKYZTESA-N	396.503				lincs	LSM-30152;	;formula	C19H28N2O5S
chebi:118551				N-(cyclopropylmethyl)-2-[(2R,5S,6R)-5-[[(3-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetamide		379.427	C19H26FN3O4	LHRABQACLPZHAR-IKGGRYGDSA-N	C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCC2CC2)CO)NC(=O)NC3=CC(=CC=C3)F	InChI=1S/C19H26FN3O4/c20-13-2-1-3-14(8-13)22-19(26)23-16-7-6-15(27-17(16)11-24)9-18(25)21-10-12-4-5-12/h1-3,8,12,15-17,24H,4-7,9-11H2,(H,21,25)(H2,22,23,26)/t15-,16+,17+/m1/s1				lincs	LSM-30000;	;formula	C19H26FN3O4
chebi:38026				triazinane		C3H9N3	triazinane				formula	C3H9N3
chebi:81180				Condurango glycoside A		C53H78O17	ZKWQLHAAXWFVPF-GAAJSAFMSA-N	CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(CCC4C3[C@H](OC(C)=O)[C@@H](OC(=O)\\C=C\\c3ccccc3)[C@]3(C)[C@H](CC[C@]43O)C(C)=O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](C)O1	InChI=1S/C53H78O17/c1-27(54)35-21-23-53(59)36-18-17-33-24-34(20-22-51(33,6)42(36)47(66-31(5)55)49(52(35,53)7)68-39(56)19-16-32-14-12-11-13-15-32)67-40-25-37(60-8)45(29(3)63-40)69-41-26-38(61-9)46(30(4)64-41)70-50-44(58)48(62-10)43(57)28(2)65-50/h11-16,19,28-30,33-38,40-50,57-59H,17-18,20-26H2,1-10H3/b19-16+/t28-,29-,30-,33?,34+,35-,36?,37+,38+,40+,41+,42?,43-,44-,45-,46-,47+,48-,49-,50+,51+,52+,53+/m1/s1	987.17620				cas	11051-90-4;	;kegg	C17553;	;formula	C53H78O17
chebi:84848				1,2-di-(6Z,9Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine		C41H74NO8P	PE(18:2/18:2)	(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(6Z,9Z)-octadeca-6,9-dienoyloxy]propyl (6Z,9Z)-octadeca-6,9-dienoate	CCCCCCCC\\C=C/C\\C=C/CCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCC\\C=C/C\\C=C/CCCCCCCC	InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,23-26,39H,3-16,21-22,27-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-,25-23-,26-24-/t39-/m1/s1	UCFUYIHIAGCQOA-JINOUWTBSA-N	740.00190	PE(18:2(6Z,9Z)/18:2(6Z,9Z))		chebi:64674		formula	C41H74NO8P;	;lipid_maps_instance	LMGP02010112
chebi:26863				teasterone		SBSXXCCMIWEPEE-GZKYLSGOSA-N	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C	6-oxo-campestan-3beta,22R,23R-triol	(22R,23R,24S)-3beta,22,23-trihydroxy-5alpha-ergostan-6-one	448.67830	C28H48O4	InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1	(22R,23R)-3beta,22,23-trihydroxy-5alpha-campestan-6-one		chebi:36883	chebi:36836		beilstein	5305497;	;kegg	C15791;	;knapsack	C00000186;	;formula	C28H48O4;	;lipid_maps_instance	LMST01030121
chebi:59344				alpha-D-Ko-(2->4)-alpha-D-Kdo		OZSDTCNDYACQHT-BDRJEAPRSA-N	Ko-(2->4)-Kdo	Ko(2-4)Kdo	3-deoxy-4-O-D-glycero-alpha-D-talo-oct-2-ulopyranonosyl-alpha-D-manno-oct-2-ulopyranosonic acid	[H][C@@]1(O[C@](O)(C[C@@H](O[C@]2(O[C@]([H])([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]2O)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO	alpha-Ko-(2->4)-alpha-Kdo	InChI=1S/C16H26O16/c17-2-4(19)10-7(21)6(1-15(29,31-10)13(25)26)30-16(14(27)28)12(24)9(23)8(22)11(32-16)5(20)3-18/h4-12,17-24,29H,1-3H2,(H,25,26)(H,27,28)/t4-,5-,6-,7-,8-,9+,10-,11-,12+,15-,16-/m1/s1	D-glycero-alpha-D-talo-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulosonic acid	474.36800	C16H26O16				pmid	18272175	12537694;	;formula	C16H26O16
chebi:100247				5-(3-azidopropylamino)-5-oxopentanoic acid		O=C(NCCCN=[N+]=[N-])CCCC(O)=O	214.222	UPZALMCPRFZBAD-UHFFFAOYSA-N	InChI=1S/C8H14N4O3/c9-12-11-6-2-5-10-7(13)3-1-4-8(14)15/h1-6H2,(H,10,13)(H,14,15)	5-[(3-azidopropyl)amino]-5-oxopentanoic acid	C8H14N4O3		chebi:35871	chebi:37622		reaxys	9486198;	;formula	C8H14N4O3
chebi:59922				N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine		2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-D-glucopyranose	382.36360	BXVPZDGOKHWNAM-UEVOBBHASA-N	C14H26N2O10	InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)C(O)O[C@@H]1CO	N-monoacetylchitobiose	4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-amino-2-deoxy-D-glucopyranose		chebi:50674		beilstein	7889246;	;formula	C14H26N2O10
chebi:105783				4-(1,3-benzothiazol-2-yl)-N-phenyl-1-piperazinecarboxamide		ZPSAXOLPNUDKFO-UHFFFAOYSA-N	C1CN(CCN1C2=NC3=CC=CC=C3S2)C(=O)NC4=CC=CC=C4	C18H18N4OS	InChI=1S/C18H18N4OS/c23-17(19-14-6-2-1-3-7-14)21-10-12-22(13-11-21)18-20-15-8-4-5-9-16(15)24-18/h1-9H,10-13H2,(H,19,23)	338.428				lincs	LSM-17145;	;formula	C18H18N4OS
chebi:117501				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC(F)(F)F	442.430	InChI=1S/C21H25F3N2O5/c22-21(23,24)10-25-18(28)8-13-7-15-14-6-12(26-19(29)5-11-1-2-11)3-4-16(14)31-20(15)17(9-27)30-13/h3-4,6,11,13,15,17,20,27H,1-2,5,7-10H2,(H,25,28)(H,26,29)/t13-,15-,17+,20+/m0/s1	C21H25F3N2O5	PIWWRJKYNWMMLJ-BQCJVYABSA-N				lincs	LSM-28950;	;formula	C21H25F3N2O5
chebi:3104				5-[(8Z)-pentadec-8-enyl]resorcinol		5-[(8Z)-pentadec-8-en-1-yl]benzene-1,3-diol	Bilobol	318.49346	C21H34O2	TUGAUFMQYWZJAB-FPLPWBNLSA-N	InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7-	CCCCCC\\C=C/CCCCCCCc1cc(O)cc(O)c1		chebi:52730		beilstein	1987389;	;cas	22910-86-7;	;kegg	C10770;	;knapsack	C00002640;	;formula	C21H34O2
chebi:118012				2-[(2S,5R,6R)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(2-pyridinylmethyl)acetamide		UBYVOLAQIVZNTP-WDYCEAGBSA-N	InChI=1S/C21H24F2N4O4/c22-13-4-6-16(23)18(9-13)27-21(30)26-17-7-5-15(31-19(17)12-28)10-20(29)25-11-14-3-1-2-8-24-14/h1-4,6,8-9,15,17,19,28H,5,7,10-12H2,(H,25,29)(H2,26,27,30)/t15-,17+,19-/m0/s1	434.437	C21H24F2N4O4	C1C[C@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC=CC=N2)CO)NC(=O)NC3=C(C=CC(=C3)F)F				lincs	LSM-29461;	;formula	C21H24F2N4O4
chebi:59615				6P-[beta-D-Galp-(1->3)]-beta-D-Galp-(1->4)-alpha-D-Manp		6P-[beta-D-Gal-(1->3)]-beta-D-Gal-(1->4)-alpha-D-Man	beta-D-galactopyranosyl-(1->3)-6-O-phosphono-beta-D-galactopyranosyl-(1->4)-alpha-D-mannopyranose	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	584.41700	C18H33O19P	ZPRPEQRSDHTXEP-SJIFLGHSSA-N	PO4-6-[beta-D-Galp-(1->3)]-beta-D-Galp-(1->4)-alpha-D-Manp	InChI=1S/C18H33O19P/c19-1-4-7(21)9(23)12(26)17(34-4)37-15-8(22)6(3-32-38(29,30)31)35-18(13(15)27)36-14-5(2-20)33-16(28)11(25)10(14)24/h4-28H,1-3H2,(H2,29,30,31)/t4-,5-,6-,7+,8+,9+,10-,11+,12-,13-,14-,15+,16+,17+,18+/m1/s1	beta-D-galactosyl-(1->3)-6-O-phosphono-beta-D-galactosyl-(1->4)-alpha-D-mannose				pmid	7808469;	;formula	C18H33O19P
chebi:24679				hydroxybenzyl alcohol		hydroxybenzyl alcohols		chebi:22743		formula	
chebi:43186				5-hydroxy-D-tryptophan		C11H12N2O3	5-hydroxy-D-tryptophan	N[C@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O	LDCYZAJDBXYCGN-SECBINFHSA-N	5-hydroxytryptophan D-form	D-5-hydroxytryptophan	InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m1/s1	220.22466	(2R)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid		chebi:16733	chebi:28171		cas	4350-07-6;	;pdbechem	HRP;	;formula	C11H12N2O3;	;beilstein	88201;	;reaxys	88201;	;pmid	428424	10026165	3132733	5298497
chebi:3586				Chelidonic acid		4-Oxo-4H-pyran-2,6-dicarboxylic acid	PBAYDYUZOSNJGU-UHFFFAOYSA-N	C7H4O6	OC(=O)c1cc(=O)cc(o1)C(O)=O	184.103	InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)	Chelidonic acid				cas	99-32-1;	;kegg	C08476;	;knapsack	C00001304;	;formula	C7H4O6
chebi:102781				N-[(2R,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide		CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6	InChI=1S/C34H36F2N4O5/c1-39-29-11-9-25(17-32(41)37-24-13-14-40(19-24)18-21-5-3-2-4-6-21)45-31(29)20-44-30-12-8-23(16-26(30)34(39)43)38-33(42)22-7-10-27(35)28(36)15-22/h2-8,10,12,15-16,24-25,29,31H,9,11,13-14,17-20H2,1H3,(H,37,41)(H,38,42)/t24-,25-,29+,31+/m1/s1	C34H36F2N4O5	618.672	UWMJOJNRDSZDAZ-JUTMGGSISA-N				lincs	LSM-14127;	;formula	C34H36F2N4O5
chebi:95425				(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		InChI=1S/C32H47N3O6/c1-22-17-35(23(2)20-36)32(37)27-16-26(33(4)5)11-13-28(27)41-24(3)9-7-8-14-38-31(22)19-34(6)18-25-10-12-29-30(15-25)40-21-39-29/h10-13,15-16,22-24,31,36H,7-9,14,17-21H2,1-6H3/t22-,23-,24-,31+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	WIYHORLWMFSPCL-ILSPQUDCSA-N	569.733	C32H47N3O6		chebi:24995		lincs	LSM-6804;	;formula	C32H47N3O6
chebi:88556				PI(18:0/18:0)		FQZQXPXKJFOAGE-SNXKPFKBSA-N	1,2-Distearoyl-rac-glycero-3-phosphoinositol	C45H87O13P	1,2-Dioctadecanoyl-rac-glycero-3-phospho-(1'-myo-inositol)	867.140	Phosphatidylinositol(18:0/18:0)	PI(36:0)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O	InChI=1S/C45H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40-45,48-52H,3-36H2,1-2H3,(H,53,54)/t37-,40?,41-,42?,43?,44?,45-/m1/s1	Phosphatidylinositol(36:0)	PIno(18:0/18:0)	PIno(36:0)	[(2R)-2,3-bis(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09808;	;metacyc	Phosphatidylinositols;	;formula	C45H87O13P;	;pmid	20671299
chebi:108307				N-(1-adamantyl)-4-[oxo(2-oxolanyl)methyl]-1-piperazinecarboxamide		IXUSARWTDBJCMJ-UHFFFAOYSA-N	InChI=1S/C20H31N3O3/c24-18(17-2-1-7-26-17)22-3-5-23(6-4-22)19(25)21-20-11-14-8-15(12-20)10-16(9-14)13-20/h14-17H,1-13H2,(H,21,25)	361.479	C20H31N3O3	C1CC(OC1)C(=O)N2CCN(CC2)C(=O)NC34CC5CC(C3)CC(C5)C4		chebi:46853		lincs	LSM-19684;	;formula	C20H31N3O3
chebi:59269				dexbrompheniramine		InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1	dexbromfeniramina	dexbrompheniraminum	C16H19BrN2	(S)-(+)-brompheniramine	d-brompheniramine	ZDIGNSYAACHWNL-HNNXBMFYSA-N	CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1	319.23900	(+)-brompheniraminum	(S)-brompheniramine	dexbrompheniramine	(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine		chebi:3183		wikipedia	Dexbrompheniramine;	;cas	132-21-8;	;lincs	LSM-5386;	;formula	C16H19BrN2;	;patent	US3061517;	;beilstein	9398916;	;drugbank	DB00405
chebi:67752				Trigoxyphin E		[H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@@]1([H])[C@@]3([H])OC4(O[C@@H]([C@@H](C)[C@]21O4)[C@@]3(OC(C)=O)C(C)=C)c1ccccc1	BTNJSRCXHFOKQC-JJOSKYTHSA-N	C42H48O14	InChI=1S/C42H48O14/c1-21(2)40(52-27(8)46)33-23(4)41-30-20-22(3)32(49-24(5)43)39(30,48)37(51-26(7)45)38(9,55-36(47)28-16-12-10-13-17-28)34(50-25(6)44)31(41)35(40)54-42(53-33,56-41)29-18-14-11-15-19-29/h10-19,22-23,30-35,37,48H,1,20H2,2-9H3/t22-,23+,30+,31-,32-,33-,34-,35+,37+,38+,39+,40-,41-,42?/m0/s1	776.82210				pmid	21520897;	;formula	C42H48O14
chebi:114022				N-[[(2R,3R)-8-(4-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		NTWQDWFFMZTMNG-YVHKJVDXSA-N	C25H30N4O5	466.530	InChI=1S/C25H30N4O5/c1-16-12-29(17(2)14-30)25(32)21-9-20(19-7-5-18(10-26)6-8-19)11-27-24(21)34-22(16)13-28(3)23(31)15-33-4/h5-9,11,16-17,22,30H,12-15H2,1-4H3/t16-,17-,22+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO				lincs	LSM-25454;	;formula	C25H30N4O5
chebi:125237				(4R,5'R)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenyl-3-spiro[1,5-dihydro-2-benzazepine-4,4'-5H-oxazole]one		BLDNBMYAMKDOHW-KAODMTDESA-N	InChI=1S/C34H30N2O5/c37-20-9-21-40-29-18-16-25(17-19-29)31-35-34(30(41-31)24-10-3-1-4-11-24)22-27-14-7-8-15-28(27)23-36(33(34)39)32(38)26-12-5-2-6-13-26/h1-8,10-19,30,37H,9,20-23H2/t30-,34-/m1/s1	546.614	C1C2=CC=CC=C2CN(C(=O)[C@]13[C@H](OC(=N3)C4=CC=C(C=C4)OCCCO)C5=CC=CC=C5)C(=O)C6=CC=CC=C6	C34H30N2O5				lincs	LSM-36705;	;formula	C34H30N2O5
chebi:81059				Epithienamycin B		312.34200	PRPNUZWHFGSGRV-NJFHWYBASA-N	InChI=1S/C13H16N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/b4-3+/t6-,8+,10-/m0/s1	C13H16N2O5S	C[C@H](O)[C@H]1[C@H]2CC(S\\C=C\\NC(C)=O)=C(N2C1=O)C(O)=O		chebi:46633		kegg	C17396;	;formula	C13H16N2O5S
chebi:32101				risarestat		Risrestat	5-(3-Ethoxy-4-(pentyloxy)phenyl)-2,4-thiazolidinedione	Risarestat	CT 112	C16H21NO4S				cas	79714-31-1;	;kegg	D01715;	;formula	C16H21NO4S
chebi:84167				2-methoxy-3-methyl-6-all-trans-polyprenylhydroquinone		DMQH2	0.0	6-methoxy-3-methyl-2-all-trans-polyprenyl-1,4-benzoquinol	(C5H8)nC8H10O3				kegg	C19859;	;metacyc	6Methoxy5Methyl2Polyprenyl14Benzoquinol;	;formula	(C5H8)nC8H10O3
chebi:110252				2-[(1R,3R,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		C28H35N3O6	COC1=CC=C(C=C1)CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5	WDVMFXWGGYMVKP-WWUYVNTOSA-N	509.595	InChI=1S/C28H35N3O6/c1-35-20-9-6-17(7-10-20)15-29-26(33)14-21-13-23-22-12-19(31-28(34)30-18-4-2-3-5-18)8-11-24(22)37-27(23)25(16-32)36-21/h6-12,18,21,23,25,27,32H,2-5,13-16H2,1H3,(H,29,33)(H2,30,31,34)/t21-,23+,25-,27-/m1/s1				lincs	LSM-21701;	;formula	C28H35N3O6
chebi:129393				(6R,7R,8R)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		410.507	KDYLLPKCSGYBGM-QNWVGRARSA-N	InChI=1S/C24H30N2O4/c1-30-13-5-6-17-9-11-18(12-10-17)23-20-14-25(15-22(28)26(20)21(23)16-27)24(29)19-7-3-2-4-8-19/h9-12,19-21,23,27H,2-4,7-8,13-16H2,1H3/t20-,21-,23+/m0/s1	C24H30N2O4	COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4CCCCC4				lincs	LSM-40944;	;formula	C24H30N2O4
chebi:115301				N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		InChI=1S/C22H33N3O6/c1-14-10-25(16(3)26)15(2)12-31-19-8-7-17(23-21(27)13-29-5)9-18(19)22(28)24(4)11-20(14)30-6/h7-9,14-15,20H,10-13H2,1-6H3,(H,23,27)/t14-,15+,20+/m1/s1	IPCOCSCQFWJAQB-SIFCLUCFSA-N	C22H33N3O6	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	435.515		chebi:24995		lincs	LSM-26758;	;formula	C22H33N3O6
chebi:65819				eckol		4-(3,5-dihydroxyphenoxy)oxanthrene-1,3,6,8-tetrol	4-(3,5-dihydroxyphenoxy)-dibenzo(b,e)(1,4)dioxin-1,3,6,8-tetrol	C18H12O9	Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4cc(O)cc(O)c4Oc23)c1	372.28250	InChI=1S/C18H12O9/c19-7-1-8(20)3-10(2-7)25-16-12(23)6-13(24)17-18(16)27-15-11(22)4-9(21)5-14(15)26-17/h1-6,19-24H	4-(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol	PCZZRBGISTUIOA-UHFFFAOYSA-N	1-(3,5-dihydroxyphenoxy)-2,4,7,9-tetrahydroxydibenzo-1,4-dioxin				wikipedia	Eckol;	;cas	88798-74-7;	;pmid	19931411	19201199	22687478	21514314	17886227;	;formula	C18H12O9;	;reaxys	3635964
chebi:104629				N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C30H44N4O5	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3	540.695	BRKIAEBRDYHMFE-KYALDGGBSA-N	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)30(37)26-17-25(32(4)5)10-11-27(26)39-23(3)9-7-8-16-38-28(21)19-33(6)29(36)24-12-14-31-15-13-24/h10-15,17,21-23,28,35H,7-9,16,18-20H2,1-6H3/t21-,22+,23-,28-/m0/s1		chebi:24995		lincs	LSM-15992;	;formula	C30H44N4O5
chebi:118322				2-[(2S,5S,6R)-5-benzamido-6-(hydroxymethyl)-2-oxanyl]acetic acid methyl ester		InChI=1S/C16H21NO5/c1-21-15(19)9-12-7-8-13(14(10-18)22-12)17-16(20)11-5-3-2-4-6-11/h2-6,12-14,18H,7-10H2,1H3,(H,17,20)/t12-,13-,14-/m0/s1	FMDKDGDDTIJRQT-IHRRRGAJSA-N	COC(=O)C[C@@H]1CC[C@@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2	C16H21NO5	307.342				lincs	LSM-29771;	;formula	C16H21NO5
chebi:63101				N(2)-\{3-[2-(2-\{[(1-\{3-[2-(2-\{[4-(indol-3-yl)butanoyl]amino\}ethoxy)ethoxy]propanoyl\}piperidin-4-yl)carbonyl]amino\}ethoxy)ethoxy]propanoyl\}-N(6)-(5-nitro-2-furoyl)lysinamide		RAPOYLAEZCJMHG-UHFFFAOYSA-N	NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12	C43H62N8O13	InChI=1S/C43H62N8O13/c44-41(55)35(9-3-4-17-46-43(57)36-11-12-40(64-36)51(58)59)49-38(53)15-22-60-26-28-63-25-19-47-42(56)31-13-20-50(21-14-31)39(54)16-23-61-27-29-62-24-18-45-37(52)10-5-6-32-30-48-34-8-2-1-7-33(32)34/h1-2,7-8,11-12,30-31,35,48H,3-6,9-10,13-29H2,(H2,44,55)(H,45,52)(H,46,57)(H,47,56)(H,49,53)	898.99820	N(2)-{3-[2-(2-{[(1-{3-[2-(2-{[4-(1H-indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]amino}ethoxy)ethoxy]propanoyl}-N(6)-(5-nitro-2-furoyl)lysinamide		chebi:22475	chebi:46774		pmid	21944756;	;formula	C43H62N8O13
chebi:118612				2-(dimethylamino)-N-[(2R,3S,6R)-6-[2-[[(4-fluoroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]acetamide		396.457	HVYAXUQBEQKNPC-IKGGRYGDSA-N	InChI=1S/C19H29FN4O4/c1-24(2)11-18(26)23-16-8-7-15(28-17(16)12-25)9-10-21-19(27)22-14-5-3-13(20)4-6-14/h3-6,15-17,25H,7-12H2,1-2H3,(H,23,26)(H2,21,22,27)/t15-,16+,17+/m1/s1	C19H29FN4O4	CN(C)CC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CCNC(=O)NC2=CC=C(C=C2)F		chebi:22475		lincs	LSM-30061;	;formula	C19H29FN4O4
chebi:122341				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide		CAYTZIHCJIWWNW-OTWHNJEPSA-N	C21H32N4O5	InChI=1S/C21H32N4O5/c26-15-19-18(24-20(27)13-16-3-1-2-7-22-16)5-4-17(30-19)6-8-23-21(28)14-25-9-11-29-12-10-25/h1-3,7,17-19,26H,4-6,8-15H2,(H,23,28)(H,24,27)/t17-,18+,19-/m0/s1	C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)CC3=CC=CC=N3	420.503		chebi:22475		lincs	LSM-33784;	;formula	C21H32N4O5
chebi:76349				3-oxodecanedioyl-CoA(5-)		3-ketodecanedioyl-coenzyme A(5-)	3-oxodecanedioyl-coenzyme A(5-)	960.71000	3-oxodecanedioyl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[9-carboxylato-3-oxononanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	C31H45N7O20P3S	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCC([O-])=O	3-ketodecanedioyl-CoA(5-)	KWGOAMVVCDRMMC-PVMJKYSESA-I	InChI=1S/C31H50N7O20P3S/c1-31(2,26(45)29(46)34-10-9-20(40)33-11-12-62-22(43)13-18(39)7-5-3-4-6-8-21(41)42)15-55-61(52,53)58-60(50,51)54-14-19-25(57-59(47,48)49)24(44)30(56-19)38-17-37-23-27(32)35-16-36-28(23)38/h16-17,19,24-26,30,44-45H,3-15H2,1-2H3,(H,33,40)(H,34,46)(H,41,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,47,48,49)/p-5/t19-,24-,25-,26+,30-/m1/s1				formula	C31H45N7O20P3S
chebi:60909				(S)-ethylmalonyl-CoA(5-)		876.59400	(2S)-ethylmalonyl coenzyme A(5-)	(S)-ethylmalonyl-CoA(5-)	(S)-ethylmalonyl coenzyme A(5-)	VUGZQVCBBBEZQE-UQCJFRAESA-I	C26H37N7O19P3S	(S)-2-ethylmalonyl-CoA(5-)	InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t13-,14+,17+,18+,19-,23+/m0/s1	CC[C@@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(2S)-ethylmalonyl-CoA	(2S)-2-ethylmalonyl-CoA(5-)	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2S)-2-carboxylatobutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}		chebi:29067		pmid	19458256	17548827;	;formula	C26H37N7O19P3S
chebi:73916				3-O-beta-D-galactopyranosyl-D-arabinose		C11H20O10	OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)C=O	O(3)-beta-D-galactopyranosyl-D-arabinose	3-O-galactosylarabinose	InChI=1S/C11H20O10/c12-1-4(15)10(5(16)2-13)21-11-9(19)8(18)7(17)6(3-14)20-11/h1,4-11,13-19H,2-3H2/t4-,5-,6-,7+,8+,9-,10+,11+/m1/s1	ZTTRCZJSZGZSTB-XGWBRSPTSA-N	312.27050	3-O-beta-D-galactopyranosyl-D-arabinose				cas	6057-48-3;	;pmid	1873472;	;metacyc	CPD-3785;	;formula	C11H20O10;	;reaxys	91793
chebi:67676				Adenolin A		InChI=1S/C25H36O9/c1-13(26)32-11-22(3)6-5-7-23-12-33-25(30,21(29)19(22)23)24-9-15(16(10-31-4)20(24)28)8-17(18(23)24)34-14(2)27/h15-19,21,29-30H,5-12H2,1-4H3/t15-,16+,17+,18-,19+,21-,22-,23+,24-,25+/m0/s1	DGVZXNNCLWTOAG-ILOGQNIYSA-N	[H][C@]12C[C@@H](OC(C)=O)[C@@]3([H])[C@]45CCC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)[C@@H]2COC	C25H36O9	480.54790				pmid	21534539;	;formula	C25H36O9
chebi:71244				malonyl-CoA methyl ester		InChI=1S/C25H40N7O19P3S/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)46-3)10-48-54(44,45)51-53(42,43)47-9-13-19(50-52(39,40)41)18(36)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,18-,19-,20?,24-/m1/s1	malonyl-coenzyme A methyl ester	CHQAJZULNPRMEN-FZEDXVDRSA-N	COC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methoxy-3-oxopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}	867.60700	C25H40N7O19P3S	5'-O-[hydroxy({hydroxy[(15-hydroxy-16,16-dimethyl-3,5,10,14-tetraoxo-2-oxa-6-thia-9,13-diazaheptadecan-17-yl)oxy]phosphoryl}oxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)		chebi:17984	chebi:25248		metacyc	CPD-12454;	;formula	C25H40N7O19P3S
chebi:123854				4-chloro-N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		596.180	InChI=1S/C29H42ClN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21+,22-,28-/m0/s1	C29H42ClN3O6S	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C	GOBHPVUGCFRQAG-QBMQIYCRSA-N		chebi:24995		lincs	LSM-35296;	;formula	C29H42ClN3O6S
chebi:95981				N-[[(2S,3S)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide		FWJMPRMSYCMNDB-FYQCMVGJSA-N	InChI=1S/C29H36FN3O5S/c1-20-17-33(21(2)19-34)29(35)26-14-23(13-12-22-8-5-4-6-9-22)16-31-28(26)38-27(20)18-32(3)39(36,37)25-11-7-10-24(30)15-25/h7,10-11,14-16,20-22,27,34H,4-6,8-9,17-19H2,1-3H3/t20-,21+,27+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)F)[C@H](C)CO	557.679	C29H36FN3O5S		chebi:35358		lincs	LSM-7360;	;formula	C29H36FN3O5S
chebi:81287				Paromomycin II		Neomycin F	InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1	UOZODPSAJZTQNH-VZXHOKRSSA-N	615.62850	C23H45N5O14	NC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O				cas	51795-47-2;	;kegg	C17712;	;formula	C23H45N5O14
chebi:95226				4-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)benzamide		351.424	C19H17N3O2S	InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)	ABZSPJVXTTUFAA-UHFFFAOYSA-N	CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C3=CC=CS3)N		chebi:22702		lincs	LSM-6529;	;formula	C19H17N3O2S
chebi:120670				N-[(4-methylphenyl)methylideneamino]-2-(1-methyl-2-pyrrolyl)acetamide		InChI=1S/C15H17N3O/c1-12-5-7-13(8-6-12)11-16-17-15(19)10-14-4-3-9-18(14)2/h3-9,11H,10H2,1-2H3,(H,17,19)	255.316	C15H17N3O	CC1=CC=C(C=C1)C=NNC(=O)CC2=CC=CN2C	GWWOPOHCBNIIAG-UHFFFAOYSA-N				lincs	LSM-32112;	;formula	C15H17N3O
chebi:60541				benzylpenicillenate		N-[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-sulfanyl-D-valinate	WGIWOHWWPXKJMS-ZDUSSCGKSA-M	(2S)-2-{[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]amino}-3-methyl-3-sulfanylbutanoate	benzylpenicillenic acid anion	C16H17N2O4S	penicillenate	N-[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-sulfanyl-D-valine anion	[H]C(N[C@@H](C([O-])=O)C(C)(C)S)=C1N=C(Cc2ccccc2)OC1=O	333.38200	InChI=1S/C16H18N2O4S/c1-16(2,23)13(14(19)20)17-9-11-15(21)22-12(18-11)8-10-6-4-3-5-7-10/h3-7,9,13,17,23H,8H2,1-2H3,(H,19,20)/p-1/t13-/m0/s1		chebi:51356		pmid	14483916;	;formula	C16H17N2O4S
chebi:102568				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		RXVPCSLMNQSOJP-FUMQJTLXSA-N	565.582	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	InChI=1S/C28H34F3N3O6/c1-17-13-34(10-9-28(29,30)31)18(2)15-38-23-12-20(6-7-21(23)27(36)33(3)14-25(17)37-4)32-26(35)19-5-8-22-24(11-19)40-16-39-22/h5-8,11-12,17-18,25H,9-10,13-16H2,1-4H3,(H,32,35)/t17-,18+,25-/m1/s1	C28H34F3N3O6		chebi:24995		lincs	LSM-13915;	;formula	C28H34F3N3O6
chebi:93382				4-[(4-chloro-5-dithiazolylidene)amino]benzonitrile		UGVDRCWEAQHZQX-UHFFFAOYSA-N	InChI=1S/C9H4ClN3S2/c10-8-9(14-15-13-8)12-7-3-1-6(5-11)2-4-7/h1-4H	C9H4ClN3S2	253.734	C1=CC(=CC=C1C#N)N=C2C(=NSS2)Cl		chebi:18379		lincs	LSM-3765;	;formula	C9H4ClN3S2
chebi:4755				econazole nitrate		rac-econazole nitrate	(RS)-econazole nitrate	C18H16Cl3N3O4	1-{2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole nitrate	Econazole mononitrate	1-(2,4-Dichloro-beta-((p-chlorobenzyl)oxy)phenethyl)imidazole nitrate	(+-)-econazole nitrate	444.69600	Spectazole				wikipedia	Econazole;	;kegg	D00881	C08069;	;formula	C18H16Cl3N3O4;	;cas	24169-02-6;	;drugbank	DB01127;	;pmid	24530389	23225117	2319018	21839053	2231344	21540097	22832704	3979113	20845470	20367024	25007362	22339250	21899542	23066214	24914716	24184217	24444785	22057719	25006462;	;reaxys	4836249
chebi:110509				N-[(1S,3S,4aR,9aS)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		468.518	XOEUNFVLCGVFNC-OXPRRSNCSA-N	InChI=1S/C26H29FN2O5/c27-17-3-1-2-16(8-17)13-28-24(31)12-19-11-21-20-10-18(29-25(32)9-15-4-5-15)6-7-22(20)34-26(21)23(14-30)33-19/h1-3,6-8,10,15,19,21,23,26,30H,4-5,9,11-14H2,(H,28,31)(H,29,32)/t19-,21+,23-,26-/m0/s1	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC(=CC=C5)F	C26H29FN2O5				lincs	LSM-21956;	;formula	C26H29FN2O5
chebi:133759				fonsecinone A		5-hydroxy-10-(5-hydroxy-8,10-dimethoxy-2-methyl-4-oxo-4H-naphtho[1,2-b]pyran-9-yl)-6,8-dimethoxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one	570.544	C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(C=C(O3)C)=O)C=4C(=C5C(=CC4OC)C=C(C6=C5OC(=CC6=O)C)O)OC)OC	C32H26O10	InChI=1S/C32H26O10/c1-13-7-18(33)26-20(35)9-15-10-21(38-4)28(30(40-6)23(15)31(26)41-13)25-17-11-16(37-3)12-22(39-5)24(17)29(36)27-19(34)8-14(2)42-32(25)27/h7-12,35-36H,1-6H3	FFNPXDMNZBCNMN-UHFFFAOYSA-N		chebi:35618	chebi:3992	chebi:76224		cas	95152-75-3;	;knapsack	C00034519;	;pmid	15556711	12542363	21176790	16155971	16038560	24708541	27063778;	;formula	C32H26O10;	;reaxys	5206196
chebi:99230				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		InChI=1S/C23H35N3O5/c1-15-12-24-16(2)14-31-20-11-18(25-22(27)17-7-9-30-10-8-17)5-6-19(20)23(28)26(3)13-21(15)29-4/h5-6,11,15-17,21,24H,7-10,12-14H2,1-4H3,(H,25,27)/t15-,16+,21+/m1/s1	C23H35N3O5	BIFUFKYMXIZDEA-XFQAVAEZSA-N	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C	433.542		chebi:24995		lincs	LSM-10609;	;formula	C23H35N3O5
chebi:103384				4,4,4-trifluoro-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)36(6)17-26-20(3)16-37(21(4)18-38)28(40)24-15-23(35-27(39)12-13-30(31,32)33)10-11-25(24)43-22(5)9-7-8-14-42-26/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H,34,41)(H,35,39)/t20-,21+,22+,26+/m0/s1	C30H47F3N4O6	WCMOVSVGEGOMDB-AVJFOWIRSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	616.714		chebi:24995		lincs	LSM-14728;	;formula	C30H47F3N4O6
chebi:103161				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-methoxyacetamide		420.457	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)N4CCOCC4	InChI=1S/C21H28N2O7/c1-27-12-19(25)22-13-2-3-17-15(8-13)16-9-14(29-18(11-24)21(16)30-17)10-20(26)23-4-6-28-7-5-23/h2-3,8,14,16,18,21,24H,4-7,9-12H2,1H3,(H,22,25)/t14-,16+,18+,21-/m0/s1	YLZXNIXKCHRFQK-QYDULMRYSA-N	C21H28N2O7				lincs	LSM-14506;	;formula	C21H28N2O7
chebi:50771				2-decaprenyl-5-hydroxy-6-methoxy-3-methyl-1,4-benzoquinone		2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione	InChI=1S/C58H88O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+	C58H88O4	849.31692	COC1=C(O)C(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O	ONGWDJKIJUAIOD-AVRCVIBKSA-N		chebi:35795		beilstein	3117275;	;formula	C58H88O4
chebi:65724				9-deacetoxyfumigaclavine C		GXEMWNLJOIOIIM-DDUZABMNSA-N	308.46040	[H][C@@]12Cc3c([nH]c4cccc(c34)[C@@]1([H])C[C@@H](C)CN2C)C(C)(C)C=C	InChI=1S/C21H28N2/c1-6-21(3,4)20-16-11-18-15(10-13(2)12-23(18)5)14-8-7-9-17(22-20)19(14)16/h6-9,13,15,18,22H,1,10-12H2,2-5H3/t13-,15-,18-/m1/s1	(8beta)-6,8-dimethyl-2-(2-methylbut-3-en-2-yl)ergoline	C21H28N2				reaxys	19760285;	;formula	C21H28N2;	;pmid	19256529
chebi:58984				5-\{[2-(iodoacetamido)ethyl]amino\}naphthalene-1-sulfonic acid		OS(=O)(=O)c1cccc2c(NCCNC(=O)CI)cccc12	5-{[2-(iodoacetamido)ethyl]amino}naphthalene-1-sulfonic acid	N-iodoacetyl-N'-(5-sulfo-1-naphthyl)ethylenediamine	N-(Iodoacetylaminoethyl)-5-naphthylamine-1-sulfonic acid	InChI=1S/C14H15IN2O4S/c15-9-14(18)17-8-7-16-12-5-1-4-11-10(12)3-2-6-13(11)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21)	I-AED	1,5-I-Aedans	IAEDANS	434.24900	ZMERMCRYYFRELX-UHFFFAOYSA-N	N-iodoacetyl-N'-(5-sulfonic-1-napthyl)ethylene-diamine	C14H15IN2O4S		chebi:38210		cas	36930-63-9;	;beilstein	3004454;	;pmid	17650000	3155458;	;formula	C14H15IN2O4S;	;reaxys	3004454
chebi:84155				lauryl palmitoleate		InChI=1S/C28H54O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28(29)30-27-25-23-21-19-14-12-10-8-6-4-2/h13,15H,3-12,14,16-27H2,1-2H3/b15-13-	C28H54O2	422.72720	dodecyl (9Z)-hexadec-9-enoate	CCCCCCCCCCCCOC(=O)CCCCCCC\\C=C/CCCCCC	CDXFYPWJGOODOG-SQFISAMPSA-N		chebi:10036		lipid_maps_instance	LMFA07010016;	;reaxys	21631820;	;formula	C28H54O2;	;pmid	24362891	21568307
chebi:49482		chebi:49480	chebi:30029		gold(1+)		[Au+]	196.96655	gold(1+)	ZBKIUFWVEIBQRT-UHFFFAOYSA-N	GOLD ION	gold(1+) ion	gold, ion(1+)	gold(I) cation	Au	Au(+)	InChI=1S/Au/q+1				cas	20681-14-5;	;pdbechem	AU;	;formula	196.96655	Au
chebi:34025				1,1,1-trichloro-2,2-bis(4-hydroxyphenyl)ethane		C14H11Cl3O2	1,1,1-trichloro-2,2-bis(p-hydroxyphenyl)ethane	1,1-bis(4-hydroxyphenyl)-2,2,2-trichloroethane	InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H	1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane	IUGDILGOLSSKNE-UHFFFAOYSA-N	1,1-bis(p-hydroxyphenyl)-2,2,2-trichloroethane	Hydroxychlor	2,2-bis(p-hydroxyphenyl)-1,1,1-trichloroethane	317.59404	4,4'-(2,2,2-trichloroethylidene)diphenol	alpha,alpha-bis(4-hydroxyphenyl)-beta,beta,beta-trichloroethane	p,p'-(2,2,2-trichloroethylidene)diphenol	p,p'-HO-DDT	p,p'-Hydroxy-DDT	4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol	Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl	2,2-bis(4-hydroxyphenyl)-1,1,1-trichloroethane	HPTE				cas	2971-36-0;	;beilstein	2054671;	;kegg	C14136;	;formula	C14H11Cl3O2
chebi:85106				N-acetyl-alpha-L-talosaminuronic acid		CC(=O)N[C@H]1[C@H](O)O[C@H]([C@@H](O)[C@H]1O)C(O)=O	InChI=1S/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/t3-,4+,5+,6-,8-/m1/s1	235.19130	2-acetamido-2-deoxy-alpha-L-talopyranuronic acid	C8H13NO7	KSOXQRPSZKLEOR-USOLSPIOSA-N	alpha-L-2-N-Acetylamino-2-desoxytaluronic acid	alpha-L-N-Acetyltalosaminuronic acid	N-Acetyltalosaminuronic acid		chebi:63436		wikipedia	N-Acetyltalosaminuronic_acid;	;cas	90319-06-5;	;formula	C8H13NO7
chebi:44039				1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimidoyl-D-phenylalanyl]piperidine		N==ALPHA==(2-NAPHTHYL-SULFONYL-GLYCYL)-PARA-AMIDINOPHENYL-ALANYL-PIPERIDINE	C27H31N5O4S	1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimidoyl-D-phenylalanyl]piperidine	XXTWZTPVNIYSJZ-XMMPIXPASA-N	521.63234	InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)/t24-/m1/s1	[H]\\N=C(\\N([H])[H])c1c([H])c([H])c(c([H])c1[H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])N([H])S(=O)(=O)c1c([H])c([H])c2c([H])c([H])c([H])c([H])c2c1[H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]				pdbechem	MID;	;formula	C27H31N5O4S
chebi:128946				N-[[(2R,3S,4S)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-methoxyacetamide		InChI=1S/C21H24N2O4/c1-27-14-19(25)22-12-17-20(15-8-4-2-5-9-15)18(13-24)23(17)21(26)16-10-6-3-7-11-16/h2-11,17-18,20,24H,12-14H2,1H3,(H,22,25)/t17-,18+,20-/m0/s1	HYTBDRSJFLLOBU-NSHGMRRFSA-N	C21H24N2O4	COCC(=O)NC[C@H]1[C@@H]([C@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3	368.427				lincs	LSM-40498;	;formula	C21H24N2O4
chebi:132698				phosphatidylinositol O-38:4(1-)		331.191	Phosphatidylinositol(O-38:4)	PI O-38:4	phosphatidylinositol O-38:4	C47H84O12P	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](CO*)O*)(=O)[O-])O	PI(O-38:4)		chebi:68491		formula	C47H84O12P
chebi:96494				1-[[(4S,5R)-8-(3-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea		C29H30F2N4O5S	584.636	InChI=1S/C29H30F2N4O5S/c1-18-15-35(19(2)17-36)41(38,39)28-10-7-22(21-6-4-5-20(11-21)14-32)12-26(28)40-27(18)16-34(3)29(37)33-25-13-23(30)8-9-24(25)31/h4-13,18-19,27,36H,15-17H2,1-3H3,(H,33,37)/t18-,19-,27-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@@H](C)CO	KZMWOMHQUKXWRI-BATDWUPUSA-N				lincs	LSM-7873;	;formula	C29H30F2N4O5S
chebi:130015				LSM-41566		C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC	KKWAEGUSNQIREC-RRJBWHJASA-N	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20-,21-,22+/m1/s1	473.563		chebi:24995		lincs	LSM-41566;	;formula	C25H35N3O6
chebi:3693				Cichoriin		InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1	C15H16O9	WNBCMONIPIJTSB-TVKJYDDYSA-N	Cichoriin	OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O	340.283				cas	531-58-8;	;kegg	C09206;	;knapsack	C00002458;	;formula	C15H16O9
chebi:103031				1-(3,5-dimethyl-4-isoxazolyl)-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C26H36F3N5O5/c1-15-12-34(10-9-26(27,28)29)16(2)14-38-21-8-7-19(11-20(21)24(35)33(5)13-22(15)37-6)30-25(36)31-23-17(3)32-39-18(23)4/h7-8,11,15-16,22H,9-10,12-14H2,1-6H3,(H2,30,31,36)/t15-,16+,22+/m0/s1	PCJFVZCPKBPEAR-WJONJSRFSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	555.591	C26H36F3N5O5		chebi:24995		lincs	LSM-14377;	;formula	C26H36F3N5O5
chebi:51208				mecillinam		mecillinamum	6beta-[(azepan-1-ylmethylidene)amino]-2,2-dimethylpenam-3alpha-carboxylic acid	325.42754	amdinocillin	(2S,5R,6R)-6-[(azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	mecillinam	Coactin	BWWVAEOLVKTZFQ-NTZNESFSSA-N	InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1	mecilinamo	[H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])N1CCCCCC1	C15H23N3O3S	penicillin HX		chebi:17334		beilstein	1223657;	;lincs	LSM-5528;	;formula	C15H23N3O3S;	;drugbank	DB01163;	;cas	32887-01-7;	;patent	US3957764	DE2055531
chebi:102800				(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		HVPPUANJBVTFMA-TWEZTRHFSA-N	CCCNC(=O)C1=NC(=C2[C@H](N(CC2=C1)[S@](=O)C(C)(C)C)CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)F	C29H34FN3O3S	InChI=1S/C29H34FN3O3S/c1-5-14-31-28(35)24-17-22-18-33(37(36)29(2,3)4)25(13-15-34)26(22)27(32-24)21-8-6-7-20(16-21)19-9-11-23(30)12-10-19/h6-12,16-17,25,34H,5,13-15,18H2,1-4H3,(H,31,35)/t25-,37-/m1/s1	523.664				lincs	LSM-14146;	;formula	C29H34FN3O3S
chebi:133654				hydroxy-docosapentaenoate(1-)		hydroxy-docosapentaenoate		chebi:131864	chebi:131871		formula	
chebi:67220				alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-\{alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)\}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc		alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc	2340.15580	InChI=1S/C90H150N6O64/c1-20-45(113)60(128)64(132)84(137-20)159-76-72(155-79-40(92-23(4)108)56(124)47(115)28(9-97)140-79)53(121)34(15-103)146-89(76)152-69-43(95-26(7)111)82(142-32(13-101)51(69)119)157-74-62(130)49(117)30(11-99)144-87(74)136-19-38-55(123)71(66(134)86(149-38)151-68-37(18-106)148-81(42(59(68)127)94-25(6)110)150-67-36(17-105)139-78(135)39(58(67)126)91-22(3)107)154-88-75(63(131)50(118)31(12-100)145-88)158-83-44(96-27(8)112)70(52(120)33(14-102)143-83)153-90-77(160-85-65(133)61(129)46(114)21(2)138-85)73(54(122)35(16-104)147-90)156-80-41(93-24(5)109)57(125)48(116)29(10-98)141-80/h20-21,28-90,97-106,113-135H,9-19H2,1-8H3,(H,91,107)(H,92,108)(H,93,109)(H,94,110)(H,95,111)(H,96,112)/t20-,21-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+,57+,58+,59+,60+,61+,62-,63-,64-,65-,66-,67+,68+,69+,70+,71-,72-,73-,74-,75-,76+,77+,78+,79+,80+,81-,82-,83-,84-,85-,86-,87-,88+,89-,90-/m0/s1	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	C90H150N6O64	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-Gal-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-{N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)}-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	QCMIPDHVPVZONA-ZVNBLOGOSA-N	GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-2Manalpha1-3[GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-2Manalpha1-6]Manbeta1-4GlcNAcbeta1-4GlcNAcbeta				pmid	19443021;	;formula	C90H150N6O64
chebi:48944		chebi:25334	chebi:11627		isobutyrate		methylpropanoate	isobutanoate	87.09718	CC(C)C([O-])=O	InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/p-1	C4H7O2	isobutyric acid anion	2-methylpropanoic acid, ion(1-)	i-butyrate	Isobutyrat	KQNPFQTWMSNSAP-UHFFFAOYSA-M	iPrCO2 anion	2-methylpropionate	2-methylpropanoate		chebi:58951	chebi:58956		um-bbd_compid	c0383;	;gmelin	324364;	;formula	C4H7O2	87.09718;	;cas	5711-69-3;	;beilstein	3903644;	;metacyc	ISOBUTYRATE;	;reaxys	3903644
chebi:73756				methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate		methyl 11-{6-[3-hydroperoxypent-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}undec-10-enoate	C22H36O6	396.51760	InChI=1S/C22H36O6/c1-3-17(26-24)14-15-19-18(20-16-21(19)28-27-20)12-10-8-6-4-5-7-9-11-13-22(23)25-2/h10,12,14-15,17-21,24H,3-9,11,13,16H2,1-2H3	SGTSZTLPOBUMKG-UHFFFAOYSA-N	[H]C(=CCCCCCCCCC(=O)OC)C1C2CC(OO2)C1C([H])=CC(CC)OO		chebi:61051	chebi:4986		formula	C22H36O6;	;lipid_maps_instance	LMFA01040054
chebi:105633				1-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitro-1-pyrazolyl)ethanone		CC1=C(C(=NN1CC(=O)C2=CC=CC=C2Cl)C)[N+](=O)[O-]	293.706	InChI=1S/C13H12ClN3O3/c1-8-13(17(19)20)9(2)16(15-8)7-12(18)10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3	UITVJAJUEDURGU-UHFFFAOYSA-N	C13H12ClN3O3		chebi:76224		lincs	LSM-16996;	;formula	C13H12ClN3O3
chebi:88155				dipropionin		glyceryl dipropionate	204.221	O(CC(COC(=O)CC)O*)*	1,2,3 propanetriol dipropionate	glyceryl dipropanoate	glycerol dipropionate	glycerol dipropanoate	1,2,3 propanetriol dipropanoate	dipropanoylglycerol	C9H16O5		chebi:30879	chebi:18035	chebi:36243		pmid	15373841;	;formula	C9H16O5
chebi:122006				N-(2,3-dimethylphenyl)-2-[[6-(1,3-dioxo-2-isoindolyl)-1,3-benzothiazol-2-yl]thio]acetamide		CC1=C(C(=CC=C1)NC(=O)CSC2=NC3=C(S2)C=C(C=C3)N4C(=O)C5=CC=CC=C5C4=O)C	C25H19N3O3S2	473.570	InChI=1S/C25H19N3O3S2/c1-14-6-5-9-19(15(14)2)26-22(29)13-32-25-27-20-11-10-16(12-21(20)33-25)28-23(30)17-7-3-4-8-18(17)24(28)31/h3-12H,13H2,1-2H3,(H,26,29)	QMJJTVUQQJHHJU-UHFFFAOYSA-N		chebi:82851		lincs	LSM-33449;	;formula	C25H19N3O3S2
chebi:98960				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-methoxybenzenesulfonamide		424.513	LFPPDYCBOCBVHR-XYJFISCASA-N	COC1=CC=CC=C1S(=O)(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)N3CCCCC3	C20H28N2O6S	InChI=1S/C20H28N2O6S/c1-27-17-7-3-4-8-19(17)29(25,26)21-16-10-9-15(28-18(16)14-23)13-20(24)22-11-5-2-6-12-22/h3-4,7-10,15-16,18,21,23H,2,5-6,11-14H2,1H3/t15-,16-,18+/m0/s1		chebi:35358		lincs	LSM-10339;	;formula	C20H28N2O6S
chebi:102313				2-[(2R,3S,6S)-3-[[(2-fluorophenyl)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid		309.290	C1=CC=C(C(=C1)C(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)O)F	InChI=1S/C15H16FNO5/c16-11-4-2-1-3-10(11)15(21)17-12-6-5-9(7-14(19)20)22-13(12)8-18/h1-6,9,12-13,18H,7-8H2,(H,17,21)(H,19,20)/t9-,12+,13+/m1/s1	QPJNNDOFKLWHFX-ICCXJUOJSA-N	C15H16FNO5				lincs	LSM-13666;	;formula	C15H16FNO5
chebi:91140				15(R)-HEPE		(5Z,8Z,11Z,13E,15R,17Z)-15-hydroxyicosa-5,8,11,13,17-pentaenoic acid	C20H30O3	InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m1/s1	WLKCSMCLEKGITB-MXTKCVSJSA-N	318.451	C(\\CC)=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O	15R-hydroxy-5Z,8Z,11Z,13E,17Z-eicosapentaenoic acid	(5Z,8Z,11Z,13E,15R,17Z)-15-hydroxyicosapentaenoic acid	15R-HEPE		chebi:72627		metacyc	CPD66-52;	;pmid	11192938	11034610;	;formula	C20H30O3;	;lipid_maps_instance	LMFA03070037
chebi:70040				Pestaloquinol A		C38H52O10	QOGRHXMXZZVQKH-GYNGZHTOSA-N	[H][C@@]12O[C@@]11C[C@H](O)C(C)(C)O[C@@]1([H])C1=C(C2=O)[C@@]2([H])[C@@H](CCCCC)O[C@@H]1[C@]13C(=O)[C@]4([H])O[C@@]44C[C@H](O)C(C)(C)O[C@@]4([H])C1=CO[C@@H](CCCCC)[C@]23[H]	InChI=1S/C38H52O10/c1-7-9-11-13-19-23-24-25(30-37(32(47-37)27(24)41)16-22(40)35(5,6)46-30)31(44-19)38-18(17-43-20(26(23)38)14-12-10-8-2)29-36(33(48-36)28(38)42)15-21(39)34(3,4)45-29/h17,19-23,26,29-33,39-40H,7-16H2,1-6H3/t19-,20+,21+,22+,23-,26-,29+,30+,31+,32+,33+,36-,37-,38-/m1/s1	668.81350				pmid	21302965;	;formula	C38H52O10
chebi:52410				p-quinodimethane		104.14910	InChI=1S/C8H8/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H2	C=c1ccc(=C)cc1	3,6-dimethylidenecyclohexa-1,4-diene	1,4-quinodimethane	C8H8	p-xylylene	3,6-bis(methylene)-1,4-cyclohexadiene	NRNFFDZCBYOZJY-UHFFFAOYSA-N				beilstein	1847542;	;cas	502-86-3;	;formula	C8H8
chebi:93216				1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine		C1CN(CCN1S(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=CC=CC(=C4)C(F)(F)F	ZRBJORGEGBDMJS-UHFFFAOYSA-N	C19H19F3N2O6S2	492.492	InChI=1S/C19H19F3N2O6S2/c20-19(21,22)14-2-1-3-15(12-14)31(25,26)23-6-8-24(9-7-23)32(27,28)16-4-5-17-18(13-16)30-11-10-29-17/h1-5,12-13H,6-11H2		chebi:35358		lincs	LSM-3550;	;formula	C19H19F3N2O6S2
chebi:72822				6-methoxyquinoline		p-Quinanisole	C10H9NO	COc1ccc2ncccc2c1	Methyl 6-quinolyl ether	159.18460	HFDLDPJYCIEXJP-UHFFFAOYSA-N	InChI=1S/C10H9NO/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h2-7H,1H3	6-methoxyquinoline		chebi:35618		cas	5263-87-6;	;reaxys	115244;	;formula	C10H9NO
chebi:133493				omega-(methylthio)-2-oxoalkanoate		(CH2)n.C4H5O3S	an omega-(methylthio)-2-oxoalkanoate	0.0		chebi:35179		pmid	14740211	17369439;	;formula	(CH2)n.C4H5O3S;	;metacyc	CPD-19485
chebi:9666				triadimenol		CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1	1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol	295.76500	BAZVSMNPJJMILC-UHFFFAOYSA-N	2-(4-Chlorophenoxy)-1-tert-butyl-2-(1H-1,2,4-triazole-1-yl)ethanol	beta-(4-Chlorophenoxy)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol	InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3	C14H18ClN3O2	alpha-tert-butyl-beta-(4-chlorophenoxy)-1H-1,2,4-triazole-1-ethanol		chebi:35618	chebi:35681		pesticides	triadimenol;	;lincs	LSM-27940;	;kegg	C11127;	;formula	C14H18ClN3O2;	;cas	55219-65-3;	;pmid	24342051	22102610	21341686	25011125	22944149	23876258	23661341	24615979;	;reaxys	616470
chebi:81794				thifluzamide		N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide	N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-5-thiazolecarboxamide	2',6'-dibromo-2-methyl-4'-trifluoromethoxy-4-trifluoromethyl-1,3-thiazole-5-carboxanilide	Cc1nc(c(s1)C(=O)Nc1c(Br)cc(OC(F)(F)F)cc1Br)C(F)(F)F	C13H6Br2F6N2O2S	WOSNCVAPUOFXEH-UHFFFAOYSA-N	528.06200	InChI=1S/C13H6Br2F6N2O2S/c1-4-22-10(12(16,17)18)9(26-4)11(24)23-8-6(14)2-5(3-7(8)15)25-13(19,20)21/h2-3H,1H3,(H,23,24)		chebi:37147	chebi:35618		pesticides	thifluzamide;	;kegg	C18505;	;formula	C13H6Br2F6N2O2S;	;cas	130000-40-7;	;patent	EP0791585	CN101828559	NZ576314	US6043262	CN101637164	CN101828560	CN101861866	WO9731908	CN101828564;	;pmid	15350409;	;reaxys	11004210
chebi:18416		chebi:12439	chebi:7081	chebi:21463	chebi:21462		N-[(R)-pantothenoyl]-L-cysteine		QSYCTARXWYLMOF-CBAPKCEASA-N	N-((R)-Pantothenoyl)-L-cysteine	N-{N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}-L-cysteine	C12H22N2O6S	InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/t7-,9-/m0/s1	322.37896	D-Pantothenoyl-L-cysteine	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O				kegg	C04079;	;formula	C12H22N2O6S
chebi:114335				2-[(9-tert-butyl-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)thio]-N-cyclohexylacetamide		CC(C)(C)C1CCC2(CC1)C(C(=O)NC(=C2C#N)SCC(=O)NC3CCCCC3)C#N	C24H34N4O2S	VEHXFZAAPHNEKX-UHFFFAOYSA-N	442.619	InChI=1S/C24H34N4O2S/c1-23(2,3)16-9-11-24(12-10-16)18(13-25)21(30)28-22(19(24)14-26)31-15-20(29)27-17-7-5-4-6-8-17/h16-18H,4-12,15H2,1-3H3,(H,27,29)(H,28,30)				lincs	LSM-25795;	;formula	C24H34N4O2S
chebi:75582				1-myristoyl-2-oleoylglycerol		566.89550	1-hydroxy-3-(tetradecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate	myristoyl-oleoyl-glycerol	1-tetradecanoyl-2-(9Z-octadecenoyl)-glycerol	C35H66O5	CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1(3)-myristoyl-2-oleoyl glycerol	InChI=1S/C35H66O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,33,36H,3-15,18-32H2,1-2H3/b17-16-	XEQQGHISHUGMIP-MSUUIHNZSA-N		chebi:49172	chebi:87691	chebi:85687		pmid	22817898;	;formula	C35H66O5
chebi:69981				Mammea F/BA, (-)-		InChI=1S/C24H32O6/c1-6-7-8-17(25)16-12-19(27)30-24-20(16)22(28)15(10-9-13(2)3)23(29)21(24)18(26)11-14(4)5/h9,12,14,17,25,28-29H,6-8,10-11H2,1-5H3/t17-/m0/s1	C24H32O6	KDXSRMVJFBSRCC-KRWDZBQOSA-N	416.50730	CCCC[C@H](O)c1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12	(-)-5,7-dihydroxy-4-(1S-hydroxypentyl)-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-2H-chromen-2-one				pmid	21214226;	;formula	C24H32O6
chebi:93054				[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-methylammonium		C15H25N2O	249.372	InChI=1S/C15H24N2O/c1-6-17(5,7-2)11-14(18)16-15-12(3)9-8-10-13(15)4/h8-10H,6-7,11H2,1-5H3/p+1	HFRFLLYLVAKRMZ-UHFFFAOYSA-O	CC[N+](C)(CC)CC(=O)NC1=C(C=CC=C1C)C		chebi:22475		lincs	LSM-3339;	;formula	C15H25N2O
chebi:64030				(3S,11bS)-9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one		[H][C@]1(CC(C)C)CN2CCc3cc(OC)c(OC)cc3[C@]2([H])CC1=O	(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one	(S,S)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-one	(3S,11bS)-tetrabenazine	(-)-Ro 1-9569	(-)-tetrabenazine	InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m0/s1	MKJIEFSOBYUXJB-HOCLYGCPSA-N	317.42260	C19H27NO3		chebi:64028		lincs	LSM-4151;	;reaxys	18336519;	;formula	C19H27NO3
chebi:107580				LSM-18936		ZMAFIGLYQNRFHH-UHFFFAOYSA-O	311.746	C1=CC2=C(C(=C1)Cl)C3=C(N2)C(=O)[N+](=CN3)CC4=CC=NC=C4	C16H12ClN4O	InChI=1S/C16H11ClN4O/c17-11-2-1-3-12-13(11)14-15(20-12)16(22)21(9-19-14)8-10-4-6-18-7-5-10/h1-7,9H,8H2,(H,20,22)/p+1				lincs	LSM-18936;	;formula	C16H12ClN4O
chebi:34144				12(R)-HETE		C20H32O3	(5Z,8Z,10E,12R,14Z)-12-hydroxyeicosa-5,8,10,14-tetraenoic acid	(5Z,8Z,10E,14Z)-(12R)-12-Hydroxyeicosa-5,8,10,14-tetraenoic acid	12(R)-hydroxy-5,8,14-cis-10-trans-eicosatetraenoic acid	12(R)-hydroxy-5(Z),8(Z),10(E),14(Z)-eicosatetraenoic acid	320.46628	(5Z,8Z,10E,14Z)-(12R)-12-Hydroxyicosa-5,8,10,14-tetraenoic acid	12R-HETE	12(R)-HETE	(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid	CCCCC\\C=C/C[C@@H](O)\\C=C\\C=C/C\\C=C/CCCC(O)=O	12(R)-hydroxyeicosatetraenoic acid	ZNHVWPKMFKADKW-ZYBDYUKJSA-N	(5Z,8Z,10E,12R,14Z)-12-hydroxy-5,8,10,14-eicosatetraenoic acid	InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1		chebi:84447		kegg	C14822;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03060008;	;pmid	3026490	2495992	9044430	2517876;	;knapsack	C00000424;	;reaxys	4234647
chebi:63168				perakine		(17R,20alpha,21beta)-1,2-didehydro-1-demethyl-17-(acetyloxy)-21-methyl-18-norajmalan-19-al	perakine	C21H22N2O3	InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1	raucaffrine	[H][C@@]12C[C@H]3[C@@H](C=O)[C@H](C)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N=C24	GDXJMOGWONJRHL-FXRWJBKJSA-N	350.41100	(6S,8S,9R,10R,11aS,12aR)-9-formyl-8-methyl-8,9,10,11,11a,12-hexahydro-6H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizin-13-yl acetate				cas	4382-56-3;	;pmid	12141861	18409028	17142919	5020328	19775092;	;formula	C21H22N2O3;	;reaxys	6491402	11003614
chebi:4572				Dihydromethylsterigmatocystin		InChI=1S/C18H14O7/c1-22-16-12-13(20)11-8(19)3-2-4-9(11)24-15(12)10-7-5-6-23-18(7)25-17(10)14(16)21/h2-4,7,18-19,21H,5-6H2,1H3/t7-,18+/m0/s1	COc1c(O)c2O[C@H]3OCC[C@H]3c2c2oc3cccc(O)c3c(=O)c12	FAYWFTGEUVDVPA-ULCDLSAGSA-N	C18H14O7	342.300	Dihydromethylsterigmatocystin				kegg	C03944;	;formula	C18H14O7
chebi:115248				1-[(5R,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C28H38N4O4	LRUQUVHRPDASPT-KYTVRQNUSA-N	494.627	InChI=1S/C28H38N4O4/c1-19-15-32(16-21-10-11-21)20(2)18-36-25-14-23(30-28(34)29-22-8-6-5-7-9-22)12-13-24(25)27(33)31(3)17-26(19)35-4/h5-9,12-14,19-21,26H,10-11,15-18H2,1-4H3,(H2,29,30,34)/t19-,20-,26+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4		chebi:24995		lincs	LSM-26705;	;formula	C28H38N4O4
chebi:25048				linolenic acid		linolenic acids	C18:3	Linolensaeure		chebi:25633	chebi:59202	chebi:59549		
chebi:122084				2-(4-chloro-2-methylphenoxy)acetic acid [2-(ethylamino)-2-oxoethyl] ester		InChI=1S/C13H16ClNO4/c1-3-15-12(16)7-19-13(17)8-18-11-5-4-10(14)6-9(11)2/h4-6H,3,7-8H2,1-2H3,(H,15,16)	CCNC(=O)COC(=O)COC1=C(C=C(C=C1)Cl)C	ZZCADUONAKAZOW-UHFFFAOYSA-N	C13H16ClNO4	285.724		chebi:23643		lincs	LSM-33527;	;formula	C13H16ClNO4
chebi:118788				N-[(2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		416.511	JLSMJUFCCBIUFG-PCCBWWKXSA-N	C23H32N2O5	InChI=1S/C23H32N2O5/c26-15-21-20(24-23(28)17-8-11-29-12-9-17)6-5-19(30-21)13-22(27)25-10-7-16-3-1-2-4-18(16)14-25/h1-4,17,19-21,26H,5-15H2,(H,24,28)/t19-,20-,21+/m0/s1	C1C[C@@H]([C@H](O[C@@H]1CC(=O)N2CCC3=CC=CC=C3C2)CO)NC(=O)C4CCOCC4				lincs	LSM-30237;	;formula	C23H32N2O5
chebi:72660				ent-cassa-12,15-dien-3alpha-ol		(2R,4aS,4bR,8S,8aR,10aS)-1,1,4a,8-tetramethyl-7-vinyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthren-2-ol	(2R,4aS,4bR,8S,8aR,10aS)-7-ethenyl-1,1,4a,8-tetramethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthren-2-ol	288.46750	C20H32O	InChI=1S/C20H32O/c1-6-14-7-9-16-15(13(14)2)8-10-17-19(3,4)18(21)11-12-20(16,17)5/h6-7,13,15-18,21H,1,8-12H2,2-5H3/t13-,15-,16-,17-,18-,20+/m1/s1	BHRUCLDHUXEJQR-PHVPSJSMSA-N	3alpha-hydroxy-ent-cassa-12,15-diene	[H][C@]12CC[C@]3([H])C(C)(C)[C@H](O)CC[C@@]3(C)[C@]1([H])CC=C(C=C)[C@H]2C		chebi:35681		formula	C20H32O
chebi:42438				2-methoxy-4-vinylphenol		YOMSJEATGXXYPX-UHFFFAOYSA-N	4-ethenyl-2-methoxyphenol	2M4VP	4-vinyl-2-methoxyphenol	o-methoxy-p-vinylphenol	COc1cc(C=C)ccc1O	p-vinylguaiacol	4-hydroxy-3-methoxystyrene	para-vinylguaiacol	C9H10O2	InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3	2-methoxy-4-vinylphenol	4-vinylguaiacol	150.17450	4-hydroxy-3-methoxyvinylbenzene	4-hydroxy-3-methoxyphenylethene	2-(4-hydroxy-3-methoxyphenyl)ethene				wikipedia	2-Methoxy-4-vinylphenol;	;kegg	C17883;	;hmdb	HMDB13744	HMDB13819;	;formula	C9H10O2;	;cas	7786-61-0;	;drugbank	DB03514;	;reaxys	2044521;	;pmid	22210037	23461409	18069243	25574973	24958143	20816752;	;metacyc	CPD-1072
chebi:133434				20-trihydroxy-leukotriene B4(1-)		C20H31O7	InChI=1S/C20H32O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-15-19(23)24/h2-4,6-8,12-13,17-18,21-22,25-27H,1,5,9-11,14-16H2,(H,23,24)/p-1/b4-3+,6-2-,12-7+,13-8-/t17-,18-/m1/s1	C([C@H](/C=C/C=C/C=C\\[C@H](CCCC([O-])=O)O)O)/C=C\\CCCCC(O)(O)O	383.457	UZWWTCBNUQJEPB-QAASZIRWSA-M				formula	C20H31O7
chebi:118006				3-chloro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]benzenesulfonamide		C21H24ClN5O4S	KSHGYKMGUCEKKM-PBEJRMEISA-N	InChI=1S/C21H24ClN5O4S/c22-15-4-3-5-17(12-15)32(29,30)25-19-8-7-16(31-21(19)14-28)9-11-27-13-20(24-26-27)18-6-1-2-10-23-18/h1-6,10,12-13,16,19,21,25,28H,7-9,11,14H2/t16-,19+,21+/m1/s1	477.966	C1C[C@@H]([C@@H](O[C@H]1CCN2C=C(N=N2)C3=CC=CC=N3)CO)NS(=O)(=O)C4=CC(=CC=C4)Cl				lincs	LSM-29455;	;formula	C21H24ClN5O4S
chebi:114106				N-[[(4S,5S)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide		QGQQAQHDJARTFG-WZOHSFFVSA-N	C27H40N2O6S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	InChI=1S/C27H40N2O6S/c1-19-16-29(20(2)18-30)36(32,33)26-10-9-23(21-7-5-4-6-8-21)15-24(26)35-25(19)17-28(3)27(31)22-11-13-34-14-12-22/h7,9-10,15,19-20,22,25,30H,4-6,8,11-14,16-18H2,1-3H3/t19-,20+,25+/m0/s1	520.683		chebi:35618		lincs	LSM-25538;	;formula	C27H40N2O6S
chebi:66207				ternstroside E		2-(4-hydroxyphenyl)ethyl 2-O-(3,4-dihydroxyphenylethanoyl)-beta-D-glucopyranoside	2-(4-hydroxyphenyl)ethyl 2-O-[(3,4-dihydroxyphenyl)acetyl]-beta-D-glucopyranoside	InChI=1S/C22H26O10/c23-11-17-19(28)20(29)21(32-18(27)10-13-3-6-15(25)16(26)9-13)22(31-17)30-8-7-12-1-4-14(24)5-2-12/h1-6,9,17,19-26,28-29H,7-8,10-11H2/t17-,19-,20+,21-,22-/m1/s1	OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](OC(=O)Cc2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O	KCKBTWNNYSDHSE-MIUGBVLSSA-N	C22H26O10	450.43580		chebi:33308	chebi:22798		reaxys	18608189;	;formula	C22H26O10;	;pmid	17067150
chebi:109483				N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamic acid tert-butyl ester		343.462	InChI=1S/C17H33N3O4/c1-8-11(4)13(20-16(23)24-17(5,6)7)15(22)19-12(14(18)21)9-10(2)3/h10-13H,8-9H2,1-7H3,(H2,18,21)(H,19,22)(H,20,23)	CCC(C)C(C(=O)NC(CC(C)C)C(=O)N)NC(=O)OC(C)(C)C	LYALUJDOJBFGIU-UHFFFAOYSA-N	C17H33N3O4		chebi:16670		lincs	LSM-20881;	;formula	C17H33N3O4
chebi:124892				1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		470.519	LIDWFCLAMCLFLQ-GTQRCTGISA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CNC)[C@@H](C)CO	C24H30N4O6	InChI=1S/C24H30N4O6/c1-14-11-28(15(2)12-29)23(30)18-8-16(4-6-19(18)34-22(14)10-25-3)26-24(31)27-17-5-7-20-21(9-17)33-13-32-20/h4-9,14-15,22,25,29H,10-13H2,1-3H3,(H2,26,27,31)/t14-,15+,22+/m1/s1				lincs	LSM-36334;	;formula	C24H30N4O6
chebi:15407		chebi:18483	chebi:10776	chebi:4801		(-)-ephedrine		(-)-Ephedrine	Ephedrine	KWGRBVOPPLSCSI-WPRPVWTQSA-N	InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1	CN[C@@H](C)[C@H](O)c1ccccc1	165.23220	(1R,2S)-1-phenyl-1-hydroxy-2-methylaminopropane	l-ephedrine	C10H15NO	(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol	L(-)-ephedrine	L-Ephedrine	L-erythro-2-(methylamino)-1-phenylpropan-1-ol		chebi:25990		wikipedia	Ephedrine;	;kegg	C01575	D00124;	;formula	C10H15NO;	;gmelin	261389;	;cas	299-42-3;	;drugbank	DB01364;	;pmid	13359219	13809594	21465337;	;knapsack	C00001409;	;reaxys	2208730
chebi:91369				4-[(9-cyclopentyl-5,8-dimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methyl-4-piperidinyl)benzamide		521.655	CC1CC(=O)N(C2=CN=C(N=C2N1C3CCCC3)NC4=C(C=C(C=C4)C(=O)NC5CCN(CC5)C)OC)C	C28H39N7O3	KZLQLABUFJNPSZ-UHFFFAOYSA-N	InChI=1S/C28H39N7O3/c1-18-15-25(36)34(3)23-17-29-28(32-26(23)35(18)21-7-5-6-8-21)31-22-10-9-19(16-24(22)38-4)27(37)30-20-11-13-33(2)14-12-20/h9-10,16-18,20-21H,5-8,11-15H2,1-4H3,(H,30,37)(H,29,31,32)				lincs	LSM-1070;	;formula	C28H39N7O3
chebi:94238				5'-nitro-2'-spiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]one		VNYMEPQAFKNDRQ-UHFFFAOYSA-N	298.254	C1=CC=C2C(=C1)NNC3(O2)C4=C(C=CC(=C4)[N+](=O)[O-])NC3=O	InChI=1S/C14H10N4O4/c19-13-14(17-16-11-3-1-2-4-12(11)22-14)9-7-8(18(20)21)5-6-10(9)15-13/h1-7,16-17H,(H,15,19)	C14H10N4O4				lincs	LSM-4861;	;formula	C14H10N4O4
chebi:106870				(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		525.724	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	OPCOPDBCCFUTHV-SFOWLQBLSA-N	C31H47N3O4	InChI=1S/C31H47N3O4/c1-23-19-34(24(2)22-35)31(36)28-18-27(32(4)5)15-16-29(28)38-25(3)12-10-11-17-37-30(23)21-33(6)20-26-13-8-7-9-14-26/h7-9,13-16,18,23-25,30,35H,10-12,17,19-22H2,1-6H3/t23-,24-,25-,30-/m1/s1		chebi:24995		lincs	LSM-18225;	;formula	C31H47N3O4
chebi:117925				N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-2-(2-pyridinyl)acetamide		AOROBJTWHRZKJU-TYPHKJRUSA-N	C22H29N3O6S	InChI=1S/C22H29N3O6S/c1-30-17-5-8-19(9-6-17)32(28,29)25-20-10-7-18(31-21(20)15-26)11-13-24-22(27)14-16-4-2-3-12-23-16/h2-6,8-9,12,18,20-21,25-26H,7,10-11,13-15H2,1H3,(H,24,27)/t18-,20+,21-/m0/s1	463.549	COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCNC(=O)CC3=CC=CC=N3				lincs	LSM-29374;	;formula	C22H29N3O6S
chebi:16788		chebi:20876	chebi:13277	chebi:3279		CMP-N-acyl-beta-neuraminic acid		[H][C@]1(O[C@](C[C@H](O)[C@H]1NC([*])=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@@H](O)[C@@H](O)CO	C19H28N4O16PR	CMP-N-acylneuraminate				kegg	C01064;	;formula	C19H28N4O16PR
chebi:32688				D-argininate		C6H13N4O2	D-argininate	ODKSFYDXXFIFQN-SCSAIBSYSA-M	(2R)-2-amino-5-(carbamimidamido)pentanoate	InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1/t4-/m1/s1	173.19318	N[C@H](CCCNC(N)=N)C([O-])=O	D-arginine anion	(2R)-2-amino-5-guanidinopentanoate		chebi:32695		formula	C6H13N4O2
chebi:100941				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3-oxanyl]-3-pyridinecarboxamide		397.468	YSDDRAAKFDNITG-XCLNPWKQSA-N	InChI=1S/C22H27N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-8,11,13,15,18-20,26H,9-10,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18-,19+,20+/m1/s1	C22H27N3O4	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3				lincs	LSM-12314;	;formula	C22H27N3O4
chebi:29191		chebi:24707	chebi:29190		hydroxyl		TUJKJAMUKRIRHC-UHFFFAOYSA-N	(OH)(.)	hydroxyl radical	HO	hydridooxygen(.)	17.00734	oxidanyl	HO(.)	hydroxyl	[O][H]	InChI=1S/HO/h1H	Hydrogen oxide				cas	3352-57-6;	;kegg	C16844;	;gmelin	105;	;formula	HO
chebi:121681				N-[4-[oxo-[(1-oxo-2,2-diphenylethyl)hydrazo]methyl]phenyl]propanamide		401.459	CCC(=O)NC1=CC=C(C=C1)C(=O)NNC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3	OETHIAWOSWUCCQ-UHFFFAOYSA-N	InChI=1S/C24H23N3O3/c1-2-21(28)25-20-15-13-19(14-16-20)23(29)26-27-24(30)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,22H,2H2,1H3,(H,25,28)(H,26,29)(H,27,30)	C24H23N3O3				lincs	LSM-33124;	;formula	C24H23N3O3
chebi:49306				cis-hydrindane		cis-Hexahydroindan	(3aR,7aS)-octahydro-1H-indene	cis-bicyclo[4.3.0]nonane	[H][C@@]12CCCC[C@]1([H])CCC2	124.22334	InChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9+	cis-octahydro-1H-indene	cis-perhydroindene	C9H16	BNRNAKTVFSZAFA-DTORHVGOSA-N	cis-Hydrindan		chebi:49301		cas	4551-51-3;	;beilstein	1900701;	;pmid	21327225	18600830;	;formula	C9H16;	;reaxys	1900701
chebi:65058				3-methylbutane-1,2-diol		HJJZIMFAIMUSBW-UHFFFAOYSA-N	CC(C)C(O)CO	3-methyl-1,2-dihydroxybutane	C5H12O2	1,2-dihydroxy-3-methylbutane	InChI=1S/C5H12O2/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3	104.14760	3-methylbutane-1,2-diol				cas	50468-22-9;	;reaxys	1719144;	;formula	C5H12O2;	;pmid	17439666
chebi:83853				N-pentacosenoylsphingosine-1-phosphocholine		SM (d18:1/25:1)	C48H95N2O6P	N-(pentacosenoyl)-sphing-4-enine-1-phosphocholine	C25:1 Sphingomyelin	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	827.2515		chebi:17636		formula	C48H95N2O6P
chebi:95609				(2S)-2-[(4S,5S)-8-(2-fluorophenyl)-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		JEPVQKOMBMDDOB-CUVVAGTFSA-N	C27H32FN3O4S	513.626	InChI=1S/C27H32FN3O4S/c1-19-15-31(20(2)18-32)36(33,34)27-11-10-22(23-8-4-5-9-24(23)28)13-25(27)35-26(19)17-30(3)16-21-7-6-12-29-14-21/h4-14,19-20,26,32H,15-18H2,1-3H3/t19-,20-,26+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)CC4=CN=CC=C4)[C@@H](C)CO				lincs	LSM-6988;	;formula	C27H32FN3O4S
chebi:110055				N-[[(2R,3R)-8-(3-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyrazinecarboxamide		FWSGSYZJGWMBSU-GGUMNFRJSA-N	500.550	InChI=1S/C27H28N6O4/c1-17-14-33(18(2)16-34)26(35)22-10-21(20-6-4-5-19(9-20)11-28)12-31-25(22)37-24(17)15-32(3)27(36)23-13-29-7-8-30-23/h4-10,12-13,17-18,24,34H,14-16H2,1-3H3/t17-,18-,24+/m1/s1	C27H28N6O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@H](C)CO				lincs	LSM-21482;	;formula	C27H28N6O4
chebi:62651				thia-alkylglucosinolate		thia-alkylglucosinolates		chebi:16385	chebi:24279		formula	
chebi:49252				1,2-dihydroxy-5-(methylthio)pent-1-en-3-one		CSCCC(=O)C(\\O)=C\\O	162.20780	InChI=1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4-	1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one	CILXJJLQPTUUSS-XQRVVYSFSA-N	acireductone	C6H10O3S		chebi:51689	chebi:22327		kegg	C15606;	;formula	C6H10O3S
chebi:47990				N-hydroxy-L-phenylalanine		ON[C@@H](Cc1ccccc1)C(O)=O	InChI=1S/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/t8-/m0/s1	VTPJSQTVPKSYCB-QMMMGPOBSA-N	N-hydroxy-L-phenylalanine	181.18858	C9H11NO3				beilstein	3051019;	;formula	C9H11NO3
chebi:74125				losartan carboxylic acid		436.89400	C22H21ClN6O2	EXP 3174	InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)	ZEUXAIYYDDCIRX-UHFFFAOYSA-N	2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid	CCCCc1nc(Cl)c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1				cas	124750-92-1;	;kegg	C15554;	;reaxys	6164851;	;formula	C22H21ClN6O2
chebi:75491				4-O-trans-caffeoylquinic acid		GYFFKZTYYAFCTR-JUHZACGLSA-N	4-(3,4-Dihydroxycinnamoyl)quinic acid	4-O-caffeoylquinic acid	O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\\C=C\\c1ccc(O)c(O)c1)C(O)=O	Cryptochlorogenic acid	354.30870	InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1	(1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexanecarboxylic acid	4-Caffeoylquinic acid	C16H18O9	4-O-(E)-caffeoylquinic acid		chebi:36087	chebi:36123		cas	905-99-7;	;hmdb	HMDB30653;	;pmid	23798877	24061869	23829630	23973760;	;formula	C16H18O9;	;reaxys	2708415
chebi:112030				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		PEPLWFCUXOTHLS-UZINWLIJSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4	572.742	InChI=1S/C28H36N4O5S2/c1-19-6-9-23(10-7-19)39(34,35)30-22-8-11-25-24(14-22)28(33)31(4)16-26(36-5)20(2)15-32(21(3)18-37-25)17-27-29-12-13-38-27/h6-14,20-21,26,30H,15-18H2,1-5H3/t20-,21+,26-/m0/s1	C28H36N4O5S2		chebi:24995		lincs	LSM-23443;	;formula	C28H36N4O5S2
chebi:64224				6-hydroxy-3-isopropenylheptanoate		6-hydroxy-3-isopropenylheptanoate	InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1	C10H17O3	6-hydroxy-3-(prop-1-en-2-yl)heptanoate	NQYDFAGFKCSWGI-UHFFFAOYSA-M	6-hydroxy-3-isopropenylheptanoate(1-)	185.24020	CC(O)CCC(CC([O-])=O)C(C)=C		chebi:58955	chebi:59835		metacyc	6-Hydroxy-3-isopropenylheptanoates;	;formula	C10H17O3;	;pmid	11157238
chebi:131588				12-ethyl-8-isobutyl-3-vinylbacteriochlorophyllide d		InChI=1S/C36H40N4O3.Mg/c1-8-21-18(5)26-14-28-19(6)23(10-11-33(42)43)35(39-28)25-13-32(41)34-22(9-2)30(40-36(25)34)16-31-24(12-17(3)4)20(7)27(38-31)15-29(21)37-26;/h8,14-17,19,23H,1,9-13H2,2-7H3,(H3,37,38,39,40,41,42,43);/q;+2/p-2/t19-,23-;/m0./s1	{3-[(3S,4S)-9-ethenyl-18-ethyl-4,8,13-trimethyl-14-(2-methylpropyl)-20-oxophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium	OFLMPYMLTXUROB-ZWHLOQRUSA-L	C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC(C)C)C(=C2C)C=C	599.018	C36H38MgN4O3		chebi:25384		metacyc	CPD-18844;	;formula	C36H38MgN4O3
chebi:106124				N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		InChI=1S/C27H33N3O4/c1-5-6-8-11-21-14-23-25(28-15-21)34-24(19(2)16-30(27(23)33)20(3)18-31)17-29(4)26(32)22-12-9-7-10-13-22/h7,9-10,12-15,19-20,24,31H,5-6,16-18H2,1-4H3/t19-,20+,24-/m1/s1	NKXMQWDASBSVNS-JXALWOEJSA-N	463.570	C27H33N3O4	CCCC#CC1=CC2=C(N=C1)O[C@@H]([C@@H](CN(C2=O)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3		chebi:22702		lincs	LSM-17485;	;formula	C27H33N3O4
chebi:72733				sulfoglycochenodeoxycholic acid		3-sulfo-GCDCA	Glycochenodeoxycholate-3-sulphate	[H][C@@]12C[C@@H](CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC(O)=O)OS(O)(=O)=O	529.68700	N-[(3alpha,5beta,7alpha)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine	C26H43NO8S	InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1	Glycochenodeoxycholate-3-sulfate	GCDCS	DKXXSIJHWWVNMO-GYPHWSFCSA-N		chebi:16158		cas	67030-54-0;	;hmdb	HMDB02497;	;pmid	22882828;	;formula	C26H43NO8S
chebi:36407		chebi:20578		5-hydroxy-N-formyl-L-kynurenine		LSTOUSIIVKMJBU-QMMMGPOBSA-N	(2S)-2-amino-4-(2-formamido-5-hydroxyphenyl)-4-oxobutanoic acid	[H]C(=O)Nc1ccc(O)cc1C(=O)C[C@H](N)C(O)=O	InChI=1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)/t8-/m0/s1	5-Hydroxy-N-formyl-L-kynurenine	252.22346	C11H12N2O5		chebi:2065		kegg	C05648;	;formula	252.22346	C11H12N2O5
chebi:168774				bihapten 1 dimethyl ether		5-[9-(2,3-dimethoxyphenyl)nonyl]-3-methylene-4,5-dihydrofuran-2-one	5-[9-(2,3-dimethoxyphenyl)nonyl]-3-methylidenedihydrofuran-2(3H)-one	COc1cccc(CCCCCCCCCC2CC(=C)C(=O)O2)c1OC	5-[9-(2,3-dimethoxyphenyl)nonyl]-3-methylideneoxolan-2-one	InChI=1S/C22H32O4/c1-17-16-19(26-22(17)23)14-10-8-6-4-5-7-9-12-18-13-11-15-20(24-2)21(18)25-3/h11,13,15,19H,1,4-10,12,14,16H2,2-3H3	Lactone 8	360.48710	MKFJRRMYWGERCT-UHFFFAOYSA-N	C22H32O4		chebi:51681	chebi:22950		beilstein	5597801;	;pmid	3806592;	;formula	C22H32O4;	;reaxys	5597801
chebi:93251				[4-(2,6-difluorophenyl)sulfonyl-1-piperazinyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone		C19H18F2N2O5S	424.420	C1CN(CCN1C(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=C(C=CC=C4F)F	QWRVEZAHDKBBPK-UHFFFAOYSA-N	InChI=1S/C19H18F2N2O5S/c20-14-2-1-3-15(21)18(14)29(25,26)23-8-6-22(7-9-23)19(24)13-4-5-16-17(12-13)28-11-10-27-16/h1-5,12H,6-11H2		chebi:35358		lincs	LSM-3594;	;formula	C19H18F2N2O5S
chebi:30538				dimethylstannane		QXDJFNYEWKDJJA-UHFFFAOYSA-N	dimethylstannane	[H][Sn]([H])(C)C	150.79492	[SnH2Me2]	SnH2Me2	C2H8Sn	Dimethyltin dihydride	InChI=1S/2CH3.Sn.2H/h2*1H3;;;				cas	2067-76-7;	;beilstein	4122992;	;gmelin	141435;	;formula	C2H8Sn
chebi:8828				rhodamine 123		RH 123	380.82400	[Cl-].COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=[NH2+])ccc12	6-amino-9-[2-(methoxycarbonyl)phenyl]-3H-xanthen-3-iminium chloride	InChI=1S/C21H16N2O3.ClH/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20;/h2-11,22H,23H2,1H3;1H	Rhodamine 123	C21H17ClN2O3	MYFATKRONKHHQL-UHFFFAOYSA-N	rhodamine 110 methyl ester				beilstein	6030951;	;cas	62669-70-9;	;kegg	C11190;	;formula	C21H17ClN2O3
chebi:119275				LSM-30724		C32H37N3O5S	575.721	NMPUNVMUZNPCOO-SBZVUBOMSA-N	InChI=1S/C32H37N3O5S/c1-22-18-35(23(2)20-36)32(37)31-30(27-16-10-11-17-28(27)34(31)4)26-15-9-8-12-24(26)21-40-29(22)19-33(3)41(38,39)25-13-6-5-7-14-25/h5-17,22-23,29,36H,18-21H2,1-4H3/t22-,23-,29+/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-30724;	;formula	C32H37N3O5S
chebi:42546				piperidine-1-carbaldehyde		FEWLNYSYJNLUOO-UHFFFAOYSA-N	113.15768	N-FORMYLPIPERIDINE	[H]C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2	piperidine-1-carbaldehyde	C6H11NO				pdbechem	FPI;	;formula	C6H11NO
chebi:48665				ethyl 2-[5-benzyloxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoate		456.49670	C27H27F3O3	ethyl 2-[5-benzyloxy-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]pentanoate	FPNCIWGMSIVXLX-UHFFFAOYSA-N	2-(5-benzyloxy-4'-trifluoromethyl-biphenyl-3-yl)-pentanoic acid ethyl ester	InChI=1S/C27H27F3O3/c1-3-8-25(26(31)32-4-2)22-15-21(20-11-13-23(14-12-20)27(28,29)30)16-24(17-22)33-18-19-9-6-5-7-10-19/h5-7,9-17,25H,3-4,8,18H2,1-2H3	CCCC(C(=O)OCC)c1cc(OCc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F		chebi:48663	chebi:23990	chebi:35618	chebi:59859		patent	EP1849762;	;formula	C27H27F3O3
chebi:62159				alpha-L-Rhap-(1->4)-D-ribitol-(5-P-2)-alpha-D-Galp-(1->3)-alpha-D-Glcp		InChI=1S/C23H43O22P/c1-6-11(28)15(32)17(34)22(40-6)43-10(12(29)7(27)2-24)5-39-46(37,38)45-20-16(33)13(30)8(3-25)42-23(20)44-19-14(31)9(4-26)41-21(36)18(19)35/h6-36H,2-5H2,1H3,(H,37,38)/t6-,7-,8+,9+,10+,11-,12-,13-,14+,15+,16-,17+,18+,19-,20+,21-,22-,23+/m0/s1	alpha-L-rhamnosyl-(1->4)-D-ribitol-(5-P-2)-alpha-D-galactosyl-(1->3)-alpha-D-glucose	C23H43O22P	PEBZACVKAFSKHN-BSGGIWPNSA-N	alpha-L-rhamnopyranosyl-(1->4)-D-ribitol-(5-P-2)-alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranose	C[C@@H]1O[C@@H](O[C@H](COP(O)(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]1O	702.54810	alpha-L-Rha-(1->4)-D-ribitol-(5-P-2)-alpha-D-Gal-(1->3)-alpha-D-Glc				pmid	11159969;	;formula	C23H43O22P
chebi:85975				edoxaban tosylate		edoxaban monotosylate	DU 176b	ZLFZITWZOYXXAW-QXXZOGQOSA-N	InChI=1S/C24H30ClN7O4S.C7H8O3S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23;1-6-2-4-7(5-3-6)11(8,9)10/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34);2-5H,1H3,(H,8,9,10)/t13-,15-,17+;/m0./s1	edoxaban p-toluenesulfonate	DU-176b	720.25900	C31H38ClN7O7S2	4-methylbenzene-1-sulfonic acid--N(1)-(5-chloropyridin-2-yl)-N(2)-{(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl}ethanediamide (1/1)	edoxaban 4-toluenesulfonate	Cc1ccc(cc1)S(O)(=O)=O.CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1	Edoxaban tosilate				cas	480449-71-6;	;wikipedia	Edoxaban;	;reaxys	11410837;	;formula	C31H38ClN7O7S2;	;pmid	25374671	21446778	24459178	25404858	25179572	25855704
chebi:96769				1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea		C28H37N7O5	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@H](C)CO	InChI=1S/C28H37N7O5/c1-20-16-34(21(2)18-36)27(37)11-7-13-35-23(15-30-32-35)19-39-25(20)17-33(3)28(38)31-22-8-6-9-24(14-22)40-26-10-4-5-12-29-26/h4-6,8-10,12,14-15,20-21,25,36H,7,11,13,16-19H2,1-3H3,(H,31,38)/t20-,21+,25+/m0/s1	551.638	GHLJLHKVBJDFKH-BPYKYCOYSA-N		chebi:24995		lincs	LSM-8148;	;formula	C28H37N7O5
chebi:62528				(1S,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid		209.07000	C8H10Cl2O2	InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/t4-,6+/m0/s1	CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(O)=O	(1S)-trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid	(1S,3R)-3-(2',2'-Dichlorvinyl)-2,2-dimethylcyclopropancarbonsaeure	(1R-trans)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid	(-)-trans-(1S,3R)-2,2-dimethyl-3-(2,2-dichlorovinyl)cyclopropanecarboxylic acid	(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid	LLMLSUSAKZVFOA-UJURSFKZSA-N	2,2-Dimethyl-3-trans-(beta,beta-dichlorvinyl)cyclopropancarbonsaeure		chebi:39308		cas	55701-03-6;	;pmid	15123619	19581484;	;formula	C8H10Cl2O2
chebi:88065				(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA		SZBMUAIJWNJARR-UIZKVWQNSA-N	(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-coenzyme A	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H](C)[C@@H](CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[H])O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1	1200.173	C48H80N7O20P3S		chebi:23197		pmid	11146090;	;formula	C48H80N7O20P3S
chebi:66154				salvileucalin B		InChI=1S/C20H14O5/c21-16-12-1-3-18-6-10-5-13-17(22)24-9-20(13,18)19(18,7-10)14(12)15(25-16)11-2-4-23-8-11/h1-5,8,10,15H,6-7,9H2/t10-,15+,18+,19+,20+/m0/s1	C20H14O5	ZWSRRRRYHMMHQC-MDOCMBDYSA-N	(+)-salvileucalin B	334.32220	[H][C@]12C[C@]34C=CC5=C([C@H](OC5=O)c5ccoc5)[C@]3(C1)[C@@]41COC(=O)C1=C2		chebi:37581		reaxys	19033817;	;formula	C20H14O5;	;pmid	20088588	18788744	21770370	21174417	20180530
chebi:113393				N-(2-aminophenyl)-4-[[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl-methylamino]methyl]benzamide		UVZKFWVLTKDOOG-VPYPWEPUSA-N	InChI=1S/C30H41N7O4/c1-21-15-37(22(2)19-38)29(39)9-6-14-36-17-25(33-34-36)20-41-28(21)18-35(3)16-23-10-12-24(13-11-23)30(40)32-27-8-5-4-7-26(27)31/h4-5,7-8,10-13,17,21-22,28,38H,6,9,14-16,18-20,31H2,1-3H3,(H,32,40)/t21-,22-,28-/m0/s1	C30H41N7O4	563.692	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)N=N2)[C@@H](C)CO		chebi:22702		lincs	LSM-24803;	;formula	C30H41N7O4
chebi:112760				N-[[4-(dimethylamino)phenyl]methylideneamino]-2-(3-methylphenoxy)acetamide		InChI=1S/C18H21N3O2/c1-14-5-4-6-17(11-14)23-13-18(22)20-19-12-15-7-9-16(10-8-15)21(2)3/h4-12H,13H2,1-3H3,(H,20,22)	311.379	CC1=CC(=CC=C1)OCC(=O)NN=CC2=CC=C(C=C2)N(C)C	C18H21N3O2	PFVRSUIRLIOBGD-UHFFFAOYSA-N		chebi:35618		lincs	LSM-24170;	;formula	C18H21N3O2
chebi:119232				LSM-30681		489.650	LKZZFECXVBIFRU-LGVUCKNBSA-N	InChI=1S/C30H39N3O3/c1-20-15-33(21(2)18-34)30(35)29-28(25-11-7-8-12-26(25)32(29)4)24-10-6-5-9-23(24)19-36-27(20)17-31(3)16-22-13-14-22/h5-12,20-22,27,34H,13-19H2,1-4H3/t20-,21-,27-/m1/s1	C30H39N3O3	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4CC4)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:46867		lincs	LSM-30681;	;formula	C30H39N3O3
chebi:403				(S)-4,5-dihydro-2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylic acid		C11H8N2O3S2	(S)-4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid		chebi:48652		cas	2591-17-5;	;kegg	C04860;	;formula	C11H8N2O3S2
chebi:120825				2-ethyl-3-methoxy-N-(2-thiophen-2-ylethyl)-6-indazolecarboxamide		CCN1C(=C2C=CC(=CC2=N1)C(=O)NCCC3=CC=CS3)OC	C17H19N3O2S	DYMJQCRRMRKMDW-UHFFFAOYSA-N	InChI=1S/C17H19N3O2S/c1-3-20-17(22-2)14-7-6-12(11-15(14)19-20)16(21)18-9-8-13-5-4-10-23-13/h4-7,10-11H,3,8-9H2,1-2H3,(H,18,21)	329.418				lincs	LSM-32268;	;formula	C17H19N3O2S
chebi:15495		chebi:20281	chebi:1757	chebi:11928		4,8,12-trimethyltridecanoyl-CoA		4,8,12-TMTD-CoA	1005.94420	ZYUOZFCHODHLHG-LEJRVOBCSA-N	4,8,12-trimethyltridecanoyl-coenzyme A	InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t24?,25?,26-,30-,31-,32+,36-/m1/s1	4,8,12-trimethyltridecylyl-CoA	CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	4,8,12-trimethyltridecylyl-coenzyme A	C37H66N7O17P3S	4,8,12-Trimethyltridecanoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(4,8,12-trimethyltridecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}		chebi:33184	chebi:18100	chebi:85348		kegg	C07296;	;formula	C37H66N7O17P3S
chebi:96649				(2S)-2-[(4R,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-[2-(2-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C23H29N3O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=N3)O[C@@H]1CN(C)C)[C@@H](C)CO	OBRGIGMGBKKHMR-KGVIQGDOSA-N	443.561	InChI=1S/C23H29N3O4S/c1-17-14-26(18(2)16-27)31(28,29)23-11-9-19(8-10-20-7-5-6-12-24-20)13-21(23)30-22(17)15-25(3)4/h5-7,9,11-13,17-18,22,27H,14-16H2,1-4H3/t17-,18+,22-/m1/s1		chebi:35618		lincs	LSM-8028;	;formula	C23H29N3O4S
chebi:98431				N-[(4S,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4CC4	519.659	C25H37N5O5S	QARSUPNDRVVANH-IEGUWTFLSA-N	InChI=1S/C25H37N5O5S/c1-17-11-30(12-19-6-7-19)18(2)15-35-22-9-8-20(27-36(32,33)24-14-28(3)16-26-24)10-21(22)25(31)29(4)13-23(17)34-5/h8-10,14,16-19,23,27H,6-7,11-13,15H2,1-5H3/t17-,18+,23-/m1/s1		chebi:24995		lincs	LSM-9810;	;formula	C25H37N5O5S
chebi:122795				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		InChI=1S/C29H36N4O5S/c1-21-17-33(18-23-9-8-14-30-16-23)22(2)20-38-27-15-24(31-39(35,36)25-10-6-5-7-11-25)12-13-26(27)29(34)32(3)19-28(21)37-4/h5-16,21-22,28,31H,17-20H2,1-4H3/t21-,22+,28+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4	552.687	C29H36N4O5S	SLSVJKSFTBBFSH-PFPZSTESSA-N		chebi:24995		lincs	LSM-34238;	;formula	C29H36N4O5S
chebi:114017				1-[[(2S,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-fluorophenyl)-1-methylurea		C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)NC3=CC=CC=C3F)Br)[C@H](C)CO	C22H26BrFN4O4	InChI=1S/C22H26BrFN4O4/c1-13-10-28(14(2)12-29)21(30)16-8-15(23)9-25-20(16)32-19(13)11-27(3)22(31)26-18-7-5-4-6-17(18)24/h4-9,13-14,19,29H,10-12H2,1-3H3,(H,26,31)/t13-,14+,19+/m0/s1	509.369	FEPFVQGWSVEBSO-IQUTYRLHSA-N				lincs	LSM-25449;	;formula	C22H26BrFN4O4
chebi:31100				3,5,7,9,11,13,15-Heptaoxo-heptadecanoyl-[acp]		3,5,7,9,11,13,15-Heptaoxo-heptadecanoyl-[acp]	CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*]	C17H19O8SR				kegg	C12349;	;formula	C17H19O8SR
chebi:79411				cis-1,3,4,6,7,11b-Hexahydro-9-methoxy-2H-benzo[a]quinolizine-3-carboxylic acid ethyl ester		GVIQKSWGRJBTDB-CJNGLKHVSA-N	InChI=1S/C17H23NO3/c1-3-21-17(19)13-4-7-16-15-6-5-14(20-2)10-12(15)8-9-18(16)11-13/h5-6,10,13,16H,3-4,7-9,11H2,1-2H3/t13-,16+/m1/s1	CCOC(=O)[C@@H]1CC[C@@H]2N(CCc3cc(OC)ccc23)C1	C17H23NO3	289.36940				kegg	C14884;	;formula	C17H23NO3
chebi:120256				3,5-dichloro-N-[2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]ethyl]benzamide		C23H27Cl2N3O5	496.384	YKQIDJUJSSSEIT-PCCBWWKXSA-N	InChI=1S/C23H27Cl2N3O5/c1-32-18-4-2-17(3-5-18)27-23(31)28-20-7-6-19(33-21(20)13-29)8-9-26-22(30)14-10-15(24)12-16(25)11-14/h2-5,10-12,19-21,29H,6-9,13H2,1H3,(H,26,30)(H2,27,28,31)/t19-,20-,21+/m0/s1	COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)C3=CC(=CC(=C3)Cl)Cl				lincs	LSM-31699;	;formula	C23H27Cl2N3O5
chebi:9447				Terbacil		C9H13ClN2O2	InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)	Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C	216.665	NBQCNZYJJMBDKY-UHFFFAOYSA-N	Terbacil				cas	5902-51-2;	;kegg	C10963;	;formula	C9H13ClN2O2
chebi:94975				LSM-6196		C21H39NO6	401.538	InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/t18-,19+,21?/m0/s1	CCCCCCC(=O)CCCCCCC=CC[C@@H]([C@H](C(CO)(C(=O)O)N)O)O	ZZIKIHCNFWXKDY-KTVLMBSMSA-N		chebi:15904		lincs	LSM-6196;	;formula	C21H39NO6
chebi:131732				clometocillin		6-(alpha-methoxy-3,4-dichlorophenylacetamido)penicillanic acid	clometacillin	penicillin 356	clometocilina	clomethacillin	clometocilline	clometocillinum	C=1(C(=CC=C(C1)C(C(N[C@]2([C@@]3(N(C2=O)[C@](C(S3)(C)C)(C(O)=O)[H])[H])[H])=O)OC)Cl)Cl	clometocillin	C17H18Cl2N2O5S	InChI=1S/C17H18Cl2N2O5S/c1-17(2)12(16(24)25)21-14(23)10(15(21)27-17)20-13(22)11(26-3)7-4-5-8(18)9(19)6-7/h4-6,10-12,15H,1-3H3,(H,20,22)(H,24,25)/t10-,11?,12+,15-/m1/s1	JKXQBIZCQJLVOS-GSNLGQFWSA-N	(2S,5R,6R)-6-[2-(3,4-dichlorophenyl)(methoxy)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	3,4-dichloro-alpha-methoxybenzylpenicillin	433.308		chebi:23697	chebi:17334		wikipedia	Clometocillin;	;kegg	D07236;	;formula	C17H18Cl2N2O5S;	;cas	1926-49-4;	;patent	US3007920;	;pmid	4218940	9578165	14128892;	;reaxys	13779003
chebi:184644				dantrolene sodium hemiheptahydrate		InChI=1S/2C14H10N4O5.2Na.7H2O/c2*19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;;;;;;;;;/h2*1-7H,8H2,(H,16,19,20);;;7*1H2/q;;2*+1;;;;;;;/p-2/b2*15-7+;;;;;;;;;	DANTROLENE SODIUM	dantrolene sodium	O.O.O.O.O.O.O.[Na+].[Na+].[O-][N+](=O)c1ccc(cc1)-c1ccc(\\C=N\\N2CC(=O)[N-]C2=O)o1.[O-][N+](=O)c1ccc(cc1)-c1ccc(\\C=N\\N2CC(=O)[N-]C2=O)o1	sodium 3-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-2,5-dioxoimidazolidin-1-ide--water (2/7)	798.57660	C28H32N8Na2O17	LTWQNYPDAUSXBC-CDJGKPBYSA-L				cas	24868-20-0;	;drugbank	DB01219;	;kegg	D02274;	;pmid	10354395	3806610;	;formula	C28H32N8Na2O17
chebi:16770		chebi:12654	chebi:7392	chebi:21841		N(5)-(L-1-carboxyethyl)-L-ornithine		N5-(L-1-Carboxyethyl)-L-ornithine	C[C@H](NCCC[C@H](N)C(O)=O)C(O)=O	N(5)-[(1S)-1-carboxyethyl]-L-ornithine	204.22372	DEGCDQUOHKYOQM-WDSKDSINSA-N	InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1	C8H16N2O4		chebi:83925		kegg	C04210;	;formula	C8H16N2O4
chebi:75585				1-palmitoyl-2-oleoylglycerol		1-hexadecanoyl-2-(9Z)-octadecenoylglycerol	1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate	InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17-	CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC	YEJYLHKQOBOSCP-ZCXUNETKSA-N	C37H70O5	1(3)-palmitoyl-2-oleoylglycerol	594.94870		chebi:49172		formula	C37H70O5
chebi:29797				dioxohydrazine		O=NN=O	InChI=1S/N2O2/c3-1-2-4	ONNO	AZLYZRGJCVQKKK-UHFFFAOYSA-N	N2O2	bis(oxidonitrogen)(N--N)	60.01228	dioxohydrazine				gmelin	1035;	;formula	N2O2
chebi:38947				dithiodiphosphoric acid		bis(thiopyrophosphoric acid)	210.10828	H4O5P2S2	InChI=1S/H4O5P2S2/c1-6(2,8)5-7(3,4)9/h(H2,1,2,8)(H2,3,4,9)	CIFZCCWGXMYJEU-UHFFFAOYSA-N	dithiodiphosphoric acid	OP(O)(=S)OP(O)(O)=S				cas	36558-41-5;	;formula	H4O5P2S2
chebi:65447				AS-186d		InChI=1S/C44H50O13/c1-20(2)14-30(47)25-10-12-29(46)36(41(25)53-8)39(51)35-27(16-22(5)18-31(35)48)43-38(50)28-17-23(6)19-32(49)40(28)56-33-13-11-26(34(15-21(3)4)55-24(7)45)42(54-9)37(33)44(52)57-43/h10-13,16-21,30,34,38,43,46-50H,14-15H2,1-9H3	1-(8,12-dihydroxy-7-{3-hydroxy-2-[6-hydroxy-3-(1-hydroxy-3-methylbutyl)-2-methoxybenzoyl]-5-methylphenyl}-4-methoxy-10-methyl-5-oxo-7,8-dihydro-5H-dibenzo[b,h][1,5]dioxonin-3-yl)-3-methylbutyl acetate	XHGXNCJQYFUJOZ-UHFFFAOYSA-N	C44H50O13	COc1c(ccc(O)c1C(=O)c1c(O)cc(C)cc1C1OC(=O)c2c(Oc3c(O)cc(C)cc3C1O)ccc(C(CC(C)C)OC(C)=O)c2OC)C(O)CC(C)C	786.86000		chebi:35618	chebi:35681	chebi:22726	chebi:25000	chebi:47622		pmid	8119857;	;formula	C44H50O13;	;reaxys	6840077
chebi:38789				1,3,5,7-tetrazocane		116.16504	C4H12N4	1,3,5,7-tetraazacyclooctane	ZNXALBRTUNJVIH-UHFFFAOYSA-N	1,3,5,7-tetrazocane	octahydro-1,3,5,7-tetrazocine	C1NCNCNCN1	InChI=1S/C4H12N4/c1-5-2-7-4-8-3-6-1/h5-8H,1-4H2				cas	6054-74-6;	;formula	C4H12N4
chebi:114646				4-[1-[(3-chlorophenyl)methylamino]ethylidene]-2-(2-furanyl)-5-oxazolone		CC(=C1C(=O)OC(=N1)C2=CC=CO2)NCC3=CC(=CC=C3)Cl	InChI=1S/C16H13ClN2O3/c1-10(18-9-11-4-2-5-12(17)8-11)14-16(20)22-15(19-14)13-6-3-7-21-13/h2-8,18H,9H2,1H3	IEOHNVFDJUVJIX-UHFFFAOYSA-N	C16H13ClN2O3	316.740				lincs	LSM-26108;	;formula	C16H13ClN2O3
chebi:103371				N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		InChI=1S/C34H50N4O6/c1-23(2)35-34(42)36-28-15-16-30-29(19-28)33(41)38(25(4)22-39)20-24(3)31(43-17-11-10-12-26(5)44-30)21-37(6)32(40)18-27-13-8-7-9-14-27/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H2,35,36,42)/t24-,25-,26+,31-/m1/s1	610.785	IEZOTXDZAGKSTL-ZGQJUUMOSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	C34H50N4O6		chebi:24995		lincs	LSM-14715;	;formula	C34H50N4O6
chebi:58154				N-(2,3-dihydroxybenzoyl)-L-serinate		N-(2,3-dihydroxybenzoyl)-L-serinate anion	N-(2,3-dihydroxybenzoyl)-L-serinate	N-(2,3-dihydroxybenzoyl)-L-serine	N-(2,3-dihydroxybenzoyl)-L-serinate(1-)	VDTYHTVHFIIEIL-LURJTMIESA-M	240.18950	C10H10NO6	OC[C@H](NC(=O)c1cccc(O)c1O)C([O-])=O	InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/p-1/t6-/m0/s1		chebi:59874		formula	C10H10NO6
chebi:5411				gluconapin(1-)		1-S-[(1Z)-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose	Gluconapin	PLYQBXHVYUJNQB-IIPHORNXSA-M	InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1	but-3-enylglucosinolate	3-butenylglucosinolate	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/CCC=C	C11H18NO9S2	372.395		chebi:36451		cas	19041-09-9;	;kegg	C08415;	;formula	C11H18NO9S2
chebi:93400				1-amino-4-(4-chloroanilino)-9,10-dioxo-2-anthracenesulfonic acid		C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)Cl)S(=O)(=O)O)N	InChI=1S/C20H13ClN2O5S/c21-10-5-7-11(8-6-10)23-14-9-15(29(26,27)28)18(22)17-16(14)19(24)12-3-1-2-4-13(12)20(17)25/h1-9,23H,22H2,(H,26,27,28)	C20H13ClN2O5S	MHSMKEQLFFWYOS-UHFFFAOYSA-N	428.847		chebi:22580		lincs	LSM-3789;	;formula	C20H13ClN2O5S
chebi:116906				N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]butanamide		C16H14BrN3O2	360.205	InChI=1S/C16H14BrN3O2/c1-2-3-15(21)19-12-4-5-14-13(7-12)20-16(22-14)10-6-11(17)9-18-8-10/h4-9H,2-3H2,1H3,(H,19,21)	CCCC(=O)NC1=CC2=C(C=C1)OC(=N2)C3=CC(=CN=C3)Br	WCGGEMRZKQQJKK-UHFFFAOYSA-N				lincs	LSM-28357;	;formula	C16H14BrN3O2
chebi:64700				trimethylamine hydrochloride		95.57100	Me3N.HCl	Cl.CN(C)C	trimethylamine monohydrochloride	Trimethylammonium chloride	N,N-dimethylmethanamine hydrochloride	(CH3)3N.HCl	InChI=1S/C3H9N.ClH/c1-4(2)3;/h1-3H3;1H	SZYJELPVAFJOGJ-UHFFFAOYSA-N	C3H10ClN	N,N-dimethylmethanaminium chloride				cas	593-81-7;	;beilstein	3905063;	;pmid	21359302;	;formula	C3H10ClN;	;reaxys	3905063
chebi:5087				Flavoxanthin		C40H56O3	JRHJXXLCNATYLS-NGZWBNMCSA-N	Flavoxanthin	CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(\\C)[C@@H]1O[C@]2(C)C[C@@H](O)CC(C)(C)C2=C1	InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36+,40+/m0/s1	584.872				cas	512-29-8;	;kegg	C08594;	;knapsack	C00003772;	;formula	C40H56O3
chebi:71588				3-(3-amino-3-carboxypropyl)-5,6-dihydrouridine		VBRZFUQRBSFADN-JANFQQFMSA-N	3-(3-amino-3-carboxypropyl)-5,6-dihydrouridine	347.32110	InChI=1S/C13H21N3O8/c14-6(12(21)22)1-3-15-8(18)2-4-16(13(15)23)11-10(20)9(19)7(5-17)24-11/h6-7,9-11,17,19-20H,1-5,14H2,(H,21,22)/t6?,7-,9-,10-,11-/m1/s1	acp(3)D	NC(CCN1C(=O)CCN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O)C(O)=O	C13H21N3O8		chebi:27242		pmid	22040320;	;formula	C13H21N3O8
chebi:93281				LSM-3632		NSFRRADKFRJNDA-UHFFFAOYSA-N	InChI=1S/C18H14N2O4S2/c1-25(21,22)16(13-19)12-15-8-5-11-20(15)26(23,24)18-10-4-7-14-6-2-3-9-17(14)18/h2-12H,1H3	CS(=O)(=O)C(=CC1=CC=CN1S(=O)(=O)C2=CC=CC3=CC=CC=C32)C#N	386.448	C18H14N2O4S2				lincs	LSM-3632;	;formula	C18H14N2O4S2
chebi:95498				(2S)-2-[(4R,5R)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C27H36N4O4S/c1-20-15-31(21(2)18-32)36(33,34)27-11-10-23(9-8-22-6-4-5-7-22)12-25(27)35-26(20)17-30(3)16-24-13-28-19-29-14-24/h10-14,19-22,26,32H,4-7,15-18H2,1-3H3/t20-,21+,26+/m1/s1	GVDJVSBPXRZCOM-SWYRRKHMSA-N	C27H36N4O4S	512.666	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@H]1CN(C)CC4=CN=CN=C4)[C@@H](C)CO		chebi:35618		lincs	LSM-6877;	;formula	C27H36N4O4S
chebi:86047				O-malonyl-D-carnitine		(3S)-3-[(carboxyacetyl)oxy]-4-(trimethylazaniumyl)butanoate	ZGNBLKBZJBJFDG-ZETCQYMHSA-N	C10H17NO6	247.24510	C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)CC(O)=O	InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/t7-/m0/s1		chebi:86043		formula	C10H17NO6
chebi:29824				oxidosulfate(.1-)		[O][S-]	oxidosulfate(.1-)	InChI=1S/HOS/c1-2/h2H/p-1	CKIBMZIMKMUBPA-UHFFFAOYSA-M	48.06540	[SO](.-)	SO(.-)	OS				gmelin	430198;	;formula	OS
chebi:52545				5,5'-biporphyrin		10,20'-biporphine	C40H26N8	10,20'-biporphyrin	618.68800	c1cc2cc3ccc([nH]3)c(-c3c4ccc(cc5ccc(cc6ccc(cc7ccc3[nH]7)n6)[nH]5)n4)c3ccc(cc4ccc(cc1n2)[nH]4)n3	WFNAZWVAQCIMFH-NNOJRWIMSA-N	InChI=1S/C40H26N8/c1-5-27-19-31-9-13-35(45-31)39(36-14-10-32(46-36)20-28-6-2-24(42-28)17-23(1)41-27)40-37-15-11-33(47-37)21-29-7-3-25(43-29)18-26-4-8-30(44-26)22-34-12-16-38(40)48-34/h1-22,41,43,46,48H/b23-17-,24-17-,25-18-,26-18-,27-19-,28-20-,29-21-,30-22-,31-19-,32-20-,33-21-,34-22-,39-35+,39-36+,40-37+,40-38+	5,5'-biporphyrin				formula	C40H26N8
chebi:24936				jasmonic acid conjugate		jasmonic acid conjugates		chebi:35871		
chebi:73282				DPCPX		CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1	1,3-Dipropyl-8-cyclopentylxanthine	304.38740	FFBDFADSZUINTG-UHFFFAOYSA-N	PD-116,948	8-Cyclopentyl-1,3-dipropylxanthine	1,3-Dpcpx	8-cyclopentyl-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione	dipropylcyclopentylxanthine	C16H24N4O2	InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)	PD-116948	CPX				wikipedia	Dipropylcyclopentylxanthine;	;lincs	LSM-19971;	;kegg	C13709;	;formula	C16H24N4O2;	;cas	102146-07-6;	;patent	US2004259889	US5470579;	;pmid	23597562;	;reaxys	4298634
chebi:83126				isopyrazam		3-(difluoromethyl)-1-methyl-N-(1,2,3,4-tetrahydro-9-(1-methylethyl)-1,4-methanonaphthalen-5-yl)-1H-pyrazole-4-carboxamide	C20H23F2N3O	3-(difluoromethyl)-1-methyl-N-[1,2,3,4-tetrahydro-9-(propan-2-yl)-1,4-methanonaphthalen-5-yl]-1H-pyrazole-4-carboxamide	3-(difluoromethyl)-N-(9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl)-1-methyl-1H-pyrazole-4-carboxamide	359.41290				cas	881685-58-1;	;pesticides	isopyrazam;	;reaxys	11323757;	;formula	C20H23F2N3O
chebi:59914				thio fatty acid anion				chebi:28868		formula	
chebi:20321				4-aminovaleraldehyde		4-aminovaleraldehyde		chebi:27262		
chebi:28545		chebi:9924	chebi:27269	chebi:66347		valinomycin		CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C	C54H90N6O18	InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1	Cyclic(D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl-D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl-D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl)	(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone	FCFNRCROJUBPLU-DNDCDFAISA-N	Valinomycin	1111.32180	cyclo[-D-O-Val-D-Val-L-O-Ala-L-Val]3		chebi:35213		wikipedia	Valinomycin;	;cas	2001-95-8;	;kegg	C06684;	;formula	1111.32180	C54H90N6O18;	;beilstein	78657;	;pmid	18633285	22683555	19347893	10603383	7590182;	;reaxys	78657
chebi:10577				gamma-terpinene		136.23404	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3	4-Isopropyl-1-methyl-1,4-cyclohexadiene	YKFLAYDHMOASIY-UHFFFAOYSA-N	CC(C)C1=CCC(C)=CC1	1-methyl-4-propan-2-ylcyclohexa-1,4-diene	1-Isopropyl-4-methyl-1,4-cyclohexadiene	1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene	1-Methyl-4-(1-methylethyl)-1,4-cyclohexadiene	1,4-p-Menthadiene	Crithmene	gamma-terpinene	p-Mentha-1,4-diene	gamma-Terpinene	1-Isopropyl-4-methylcyclohexa-1,4-diene	Moslene	C10H16				wikipedia	Terpinene;	;kegg	C09900;	;hmdb	HMDB05806;	;formula	C10H16;	;lipid_maps_instance	LMPR0102090027;	;cas	99-85-4;	;metacyc	CPD-8736;	;pmid	24421258	12696969	17314143	22284503	24066512;	;knapsack	C00003061;	;reaxys	2038347
chebi:62233				undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine(2-)		MurNAc-L-Ala-D-isoglutaminyl-L-Lys-D-Ala-D-Ala-diphospho-di-trans,octa-cis-undecaprenyl-GlcNAc	C94H155N9O25P2	1873.22930	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(N)=O)C([O-])=O	InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/p-2/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1	CALJPWOWZPDIQK-PRHZHQPTSA-L				pmid	15228543;	;formula	C94H155N9O25P2
chebi:69492				Smardaesidin F		320.42320	SLJLRTXXPOAPDF-DSLXNQLJSA-N	C19H28O4	InChI=1S/C19H28O4/c1-5-17(4)9-10-18(22)12-7-6-8-16(2,3)13(12)14(20)15(21)19(18,23)11-17/h5,15,21-23H,1,6-11H2,2-4H3/t15-,17-,18-,19+/m0/s1	7beta,8alpha,9alpha-trihydroxy-20-norisopimara-5(10),15-dien-6-one	CC1(C)CCCC2=C1C(=O)[C@H](O)[C@]1(O)C[C@](C)(CC[C@]21O)C=C				pmid	21999655;	;formula	C19H28O4
chebi:8594				Protoveratrine A		C41H63NO14	CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H]([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@]12O)[C@]4(C)CC[C@@H]5OC(=O)[C@@](C)(O)CC	HYTGGNIMZXFORS-MGYKWWNKSA-N	793.939	Protoveratrine A	InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1				cas	143-57-7;	;kegg	C10815;	;knapsack	C00002256;	;formula	C41H63NO14
chebi:110934				4,4,4-trifluoro-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C26H40F3N3O5/c1-17-15-32(18(2)16-33)25(35)21-13-20(31-24(34)10-11-26(27,28)29)8-9-22(21)37-19(3)7-5-6-12-36-23(17)14-30-4/h8-9,13,17-19,23,30,33H,5-7,10-12,14-16H2,1-4H3,(H,31,34)/t17-,18+,19+,23-/m1/s1	QBUCHBBMZJBUJI-GKAYAJSDSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CNC	C26H40F3N3O5	531.609		chebi:24995		lincs	LSM-22378;	;formula	C26H40F3N3O5
chebi:33193				1H-tetrazole		tetraazacyclopentadiene	70.05354	KJUGUADJHNHALS-UHFFFAOYSA-N	CH2N4	InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)	1H-tetrazole	c1nnn[nH]1		chebi:35598		cas	288-94-8;	;beilstein	105799;	;gmelin	1790;	;formula	CH2N4;	;reaxys	105799
chebi:107023				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		InChI=1S/C33H49N3O5/c1-6-17-35(5)22-31-24(2)21-36(25(3)23-37)33(39)29-20-28(34-32(38)19-27-13-8-7-9-14-27)15-16-30(29)41-26(4)12-10-11-18-40-31/h7-9,13-16,20,24-26,31,37H,6,10-12,17-19,21-23H2,1-5H3,(H,34,38)/t24-,25-,26-,31-/m0/s1	567.761	C33H49N3O5	HWWNGGYYBIBPCQ-VIYORZMQSA-N	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H](CCCCO1)C)[C@@H](C)CO)C		chebi:24995		lincs	LSM-18377;	;formula	C33H49N3O5
chebi:119957				2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio]-N-(2-oxolanylmethyl)acetamide		387.433	FNSCVHFAASWCPL-UHFFFAOYSA-N	InChI=1S/C18H18FN5O2S/c19-13-5-3-12(4-6-13)18-22-21-15-7-8-17(23-24(15)18)27-11-16(25)20-10-14-2-1-9-26-14/h3-8,14H,1-2,9-11H2,(H,20,25)	C18H18FN5O2S	C1CC(OC1)CNC(=O)CSC2=NN3C(=NN=C3C4=CC=C(C=C4)F)C=C2				lincs	LSM-31400;	;formula	C18H18FN5O2S
chebi:80453				trans-2-Enoyl-OPC6-CoA		CC\\C=C/C[C@H]1[C@@H](CCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O	IEENEQSEOWXDQK-XZBPECGBSA-N	1013.87900	C37H58N7O18P3S	InChI=1S/C37H58N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,9,12,21-24,26,30-32,36,48-49H,4,6,8,10-11,13-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b7-5-,12-9+/t23-,24-,26+,30+,31+,32?,36+/m0/s1				kegg	C16332;	;formula	C37H58N7O18P3S
chebi:85085				KT 5720		C32H31N3O5	KT-5720	antibiotic KT 5720	KT5720	InChI=1S/C32H31N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,23,38H,3-5,10,15-17H2,1-2H3,(H,33,36)/t23-,31+,32+/m0/s1	ZHEHVZXPFVXKEY-RUAOOFDTSA-N	(9R,10S,12S)-2,3,9,10,11,12-hexahydro-10-hydroxy-9-methyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid hexyl ester	CCCCCCOC(=O)[C@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13	hexyl (5R,6S,8S)-6-hydroxy-5-methyl-13-oxo-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate	537.60560		chebi:74222	chebi:33308	chebi:73080	chebi:26878		wikipedia	KT5720;	;pdbechem	XDR;	;formula	C32H31N3O5;	;cas	108068-98-0;	;pmid	9699505	23713946	16542724	12547730	7954419	21287607	15528235	8529881	7786606	20972940	9872566;	;reaxys	8376260
chebi:77377				(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid		InChI=1S/C30H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-29H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-	BKFMERKCQDCYIE-KUBAVDMBSA-N	C30H48O2	(12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoic acid	12Z,15Z,18Z,21Z,24Z,27Z-triacontahexaenoic acid	30:6(omega3)	440.70090	30:6n3	all-cis-triaconta-12,15,18,21,24,27-hexaenoic acid	30:6(12Z,15Z,18Z,21Z,24Z,27Z)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCC(O)=O		chebi:25681	chebi:78917		formula	C30H48O2;	;lipid_maps_instance	LMFA01030840
chebi:116235				1-[2-[2-[3-(trifluoromethyl)phenoxy]ethoxy]ethyl]-1,2,4-triazole		ILZYUUFSWRGJKD-UHFFFAOYSA-N	InChI=1S/C13H14F3N3O2/c14-13(15,16)11-2-1-3-12(8-11)21-7-6-20-5-4-19-10-17-9-18-19/h1-3,8-10H,4-7H2	C13H14F3N3O2	301.265	C1=CC(=CC(=C1)OCCOCCN2C=NC=N2)C(F)(F)F				lincs	LSM-27690;	;formula	C13H14F3N3O2
chebi:78740				cyclooctadepsipeptide		CODPs	cyclooctadepsipeptides	CODP		chebi:35213		patent	WO9947506	EP1064272;	;pmid	10726933	24587460	21737929	13678839	16228266	12107468	10751395;	;formula	
chebi:38678				4-hydroxy-N,N-dimethylbenzenesulfonamide		4-Dimethylsulfamoylphenol	CN(C)S(=O)(=O)c1ccc(O)cc1	201.24388	C8H11NO3S	JYBMFOQKJJJCPY-UHFFFAOYSA-N	InChI=1S/C8H11NO3S/c1-9(2)13(11,12)8-5-3-7(10)4-6-8/h3-6,10H,1-2H3	4-hydroxy-N,N-dimethylbenzenesulfonamide	p-(N,N-Dimethylsulfamoyl)phenol		chebi:35358		cas	15020-57-2;	;beilstein	2103901;	;formula	C8H11NO3S
chebi:119089				N-[(2R,3R,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide		InChI=1S/C21H23Cl2N3O4/c22-16-5-3-13(8-17(16)23)10-25-20(28)9-15-4-6-18(19(12-27)30-15)26-21(29)14-2-1-7-24-11-14/h1-3,5,7-8,11,15,18-19,27H,4,6,9-10,12H2,(H,25,28)(H,26,29)/t15-,18-,19+/m1/s1	452.332	AQOAQYOOWGGKER-LZQZEXGQSA-N	C21H23Cl2N3O4	C1C[C@H]([C@@H](O[C@H]1CC(=O)NCC2=CC(=C(C=C2)Cl)Cl)CO)NC(=O)C3=CN=CC=C3				lincs	LSM-30538;	;formula	C21H23Cl2N3O4
chebi:131438				phosphatidylcholine 29:1		689.9432	PC(29:1)	[C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*	C37H72NO8P	PC 29:1	phosphatidylcholine(29:1)		chebi:57643		pmid	25502724;	;formula	C37H72NO8P
chebi:115786				4-fluoro-N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		GLKVRACLSULUNI-MFEFFIJZSA-N	457.539	InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-11-10-20(27-24(30)18-6-8-19(26)9-7-18)12-21(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C	C25H32FN3O4		chebi:24995		lincs	LSM-27243;	;formula	C25H32FN3O4
chebi:123176				N-cyclopentyl-3,4-dimethylbenzenesulfonamide		InChI=1S/C13H19NO2S/c1-10-7-8-13(9-11(10)2)17(15,16)14-12-5-3-4-6-12/h7-9,12,14H,3-6H2,1-2H3	253.362	CC1=C(C=C(C=C1)S(=O)(=O)NC2CCCC2)C	C13H19NO2S	XDTGQZFNVJFFDI-UHFFFAOYSA-N		chebi:35358		lincs	LSM-34618;	;formula	C13H19NO2S
chebi:89416				PC(18:4(6Z,9Z,12Z,15Z)/16:0)		Phosphatidylcholine(18:4/16:0)	Phosphatidylcholine(18:4n3/16:0)	PC(34:4)	PC(18:4/16:0)	PC aa C34:4	PC(18:4w3/16:0)	Phosphatidylcholine(34:4)	Lecithin	PC(18:4n3/16:0)	C42H76NO8P	GPCho(18:4n3/16:0)	InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,24,26,40H,6-7,9,11-13,15,17-19,22-23,25,27-39H2,1-5H3/b10-8-,16-14-,21-20-,26-24-/t40-/m1/s1	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:4w3/16:0)	GPCho(18:4/16:0)	1-Stearidonoyl-2-palmitoyl-sn-glycero-3-phosphocholine	YWDDIWXKFJEMKF-JTZVLWBESA-N	754.030	GPCho(18:4w3/16:0)	GPCho(34:4)	(2-{[(2R)-2-(hexadecanoyloxy)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08232;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H76NO8P;	;pmid	24023812
chebi:28158		chebi:20736	chebi:2205		6-oxo-prostaglandin F1alpha		6-Oxoprostaglandin F1alpha	6-Ketoprostaglandin F1alpha	6-Keto-PGF1a	(13E,15S)-9alpha,11alpha,15-trihydroxy-6-oxoprost-13-en-1-oic acid	6-Oxo-PGF1alpha	6-Keto-prostaglandin F1alpha	C20H34O6	KFGOFTHODYBSGM-ZUNNJUQCSA-N	InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1	6-Keto-PGF1alpha	6-Keto-prostaglandin F1a	CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O	370.48036		chebi:36066		kegg	C05961;	;formula	C20H34O6;	;lipid_maps_instance	LMFA03010001;	;cas	58962-34-8;	;reaxys	2821925;	;pmid	12535846	11510754	15883739	11481608	15684771	15108967	6132981	11034952	7864124	12912853	11798014	6107345	18942642	11529335	15550787	14735492	9013819
chebi:69986				5,7-dihydroxy-8-(3-methylbut-2-enyl)-6-(3-methylbutanoyl)-4-propyl-2H-chromen-2-one		VXFHCMCZMKQIMR-UHFFFAOYSA-N	5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(3-methyl-1-oxobutyl)-4-propyl-2H-benzopyran-2-one	CCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)CC(C)C)c(O)c12	Isomammein	Mammea B/AA	InChI=1S/C22H28O5/c1-6-7-14-11-17(24)27-22-15(9-8-12(2)3)20(25)19(21(26)18(14)22)16(23)10-13(4)5/h8,11,13,25-26H,6-7,9-10H2,1-5H3	372.45470	C22H28O5				cas	478-67-1;	;pmid	21214226;	;formula	C22H28O5
chebi:98898				(2S,3R,4R)-2-cyano-N-cyclohexyl-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]-1-azetidinecarboxamide		UEJLJRRJJUOYFY-TZRRMPRUSA-N	C25H29N3O3	419.517	InChI=1S/C25H29N3O3/c1-31-21-13-11-18(12-14-21)17-7-9-19(10-8-17)24-22(15-26)28(23(24)16-29)25(30)27-20-5-3-2-4-6-20/h7-14,20,22-24,29H,2-6,16H2,1H3,(H,27,30)/t22-,23+,24-/m1/s1	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@@H]3C#N)C(=O)NC4CCCCC4)CO				lincs	LSM-10277;	;formula	C25H29N3O3
chebi:36895				monoatomic fluorine		F	atomic fluorine				formula	F
chebi:48079				cyclohepta-2,4,6-trienylium		tropylium	cyc-C7H7(+)	C7H7	InChI=1S/C7H7/c1-2-4-6-7-5-3-1/h1-7H/q+1	OJOSABWCUVCSTQ-UHFFFAOYSA-N	c1ccc[cH+]cc1	cycloheptatrienylium	cyclohepta-2,4,6-trienylium	91.13048				beilstein	1902352;	;cas	26811-28-9;	;gmelin	277841;	;formula	C7H7
chebi:89546				2(N)-Methyl-norsalsolinol		WETXYFNVBDLWIW-UHFFFAOYSA-N	2-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline	OC=1C=C2CCN(CC2=CC1O)C	C10H13NO2	2-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol	179.216	InChI=1S/C10H13NO2/c1-11-3-2-7-4-9(12)10(13)5-8(7)6-11/h4-5,12-13H,2-3,6H2,1H3	1,2,3,4-Tetrahydro-2-methyl-6,7-isoquinolinediol				cas	63937-92-8;	;hmdb	HMDB01189;	;pmid	7595645	14607311	11924888;	;formula	C10H13NO2
chebi:123202				3-(5-cinnamylidene-2,4-dioxo-3-thiazolidinyl)-N-(4-hydroxyphenyl)propanamide		XNXMXBBJJJNVPV-UHFFFAOYSA-N	InChI=1S/C21H18N2O4S/c24-17-11-9-16(10-12-17)22-19(25)13-14-23-20(26)18(28-21(23)27)8-4-7-15-5-2-1-3-6-15/h1-12,24H,13-14H2,(H,22,25)	394.445	C1=CC=C(C=C1)C=CC=C2C(=O)N(C(=O)S2)CCC(=O)NC3=CC=C(C=C3)O	C21H18N2O4S		chebi:13248		lincs	LSM-34644;	;formula	C21H18N2O4S
chebi:72678				8-O-methyldihydrosterigmatocystin		C19H16O6	(3aR,12cS)-6,8-dimethoxy-1,2,3a,12c-tetrahydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one	8-O-methyldihydrosterigmatocystin	InChI=1S/C19H16O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-5,8-9,19H,6-7H2,1-2H3/t9-,19+/m0/s1	[H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(OC)c1c2=O	1,2-Dihydro-O-methylsterigmatocystin	340.32670	WSBZDTWHZJNGKQ-ZRNGKTOUSA-N	Dhomst				hmdb	HMDB30591;	;formula	C19H16O6;	;cas	24945-81-1;	;metacyc	CPD-4588;	;pmid	2730159	1902378	22750656	9835571;	;reaxys	1270288
chebi:64525				phosphatidylcholine 38:5		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	808.11890	phosphatidylcholine(38:5)	C46H82NO8P	PC 38:5	GPCho(38:5)	PC(38:5)		chebi:57643		pmid	19347970	23475189;	;formula	C46H82NO8P
chebi:115664				2-[[(5-tert-butyl-2-methyl-3-furanyl)-oxomethyl]amino]-4,5-dimethoxybenzoic acid methyl ester		375.416	InChI=1S/C20H25NO6/c1-11-12(9-17(27-11)20(2,3)4)18(22)21-14-10-16(25-6)15(24-5)8-13(14)19(23)26-7/h8-10H,1-7H3,(H,21,22)	CC1=C(C=C(O1)C(C)(C)C)C(=O)NC2=CC(=C(C=C2C(=O)OC)OC)OC	C20H25NO6	BRCYLLXDYIBSSJ-UHFFFAOYSA-N				lincs	LSM-27121;	;formula	C20H25NO6
chebi:70150				Fusarentin 6,7-dimethyl ether		310.34230	CCC[C@H](O)C[C@@H]1Cc2cc(OC)c(OC)c(O)c2C(=O)O1	InChI=1S/C16H22O6/c1-4-5-10(17)8-11-6-9-7-12(20-2)15(21-3)14(18)13(9)16(19)22-11/h7,10-11,17-18H,4-6,8H2,1-3H3/t10-,11-/m0/s1	QBCACQPIGRTBHJ-QWRGUYRKSA-N	(3S)-8-hydroxy-3-[(2S)-2-hydroxypentyl]-6,7-dimethoxy-3,4-dihydroisochromen-1-one	C16H22O6		chebi:24676		pmid	21174408;	;formula	C16H22O6
chebi:100165				LSM-11542		468.586	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC(C)C)[C@H](C)CO	JTQSYHMCCHKQKK-DFIYOIEZSA-N	C27H36N2O5	InChI=1S/C27H36N2O5/c1-18(2)34-27(32)28(5)15-25-19(3)14-29(20(4)16-30)26(31)24-13-9-8-12-23(24)22-11-7-6-10-21(22)17-33-25/h6-13,18-20,25,30H,14-17H2,1-5H3/t19-,20+,25-/m0/s1				lincs	LSM-11542;	;formula	C27H36N2O5
chebi:32080				quercetin 3-O-(6-O-malonyl-beta-D-glucoside)		InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/m1/s1	O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O	550.42250	Quercetin 3-(6''-malonylglucoside)	NBQPHANHNTWDML-UJKBSQBPSA-N	Quercetin-3-O-(6''-malonylglucoside)	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside	Quercetin 3-O-malonylglucoside	C24H22O15		chebi:38083	chebi:22798		kegg	C12638;	;hmdb	HMDB37368;	;formula	C24H22O15;	;lipid_maps_instance	LMPK12112139;	;cas	96862-01-0;	;pmid	23561136;	;knapsack	C00005956;	;reaxys	6625918
chebi:102528				4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-pyrimidinylmethylamino)ethyl]-3-oxanyl]benzamide		C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCC2=NC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F	KXCVLZMSFBFHGZ-SQNIBIBYSA-N	C20H23FN4O4	InChI=1S/C20H23FN4O4/c21-14-3-1-13(2-4-14)20(28)25-17-6-5-16(29-18(17)11-26)9-19(27)23-10-15-7-8-22-12-24-15/h1-4,7-8,12,16-18,26H,5-6,9-11H2,(H,23,27)(H,25,28)/t16-,17+,18+/m1/s1	402.420				lincs	LSM-13875;	;formula	C20H23FN4O4
chebi:104657				1-cyclohexyl-3-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C30H50N4O5	546.743	VUABGABXFJSUSX-WYNJNVBPSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C	InChI=1S/C30H50N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h14-15,17,21-24,28,35H,6-13,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22+,23-,28+/m0/s1		chebi:24995		lincs	LSM-16020;	;formula	C30H50N4O5
chebi:93748				[[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-phenylphosphoryl]benzene		BPCNGVCAHAIZEE-COPCDDAFSA-N	InChI=1S/C22H29OP/c1-17(2)21-15-14-18(3)16-22(21)24(23,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3/t18-,21+,22+/m1/s1	C[C@@H]1CC[C@H]([C@H](C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3)C(C)C	340.440	C22H29OP				lincs	LSM-4249;	;formula	C22H29OP
chebi:8979				SB 228357		SB 228357	RRJLJKRFFRZRAF-UHFFFAOYSA-N	431.384	COc1cc2CCN(C(=O)Nc3cc(F)cc(c3)-c3cccnc3)c2cc1C(F)(F)F	InChI=1S/C22H17F4N3O2/c1-31-20-9-13-4-6-29(19(13)11-18(20)22(24,25)26)21(30)28-17-8-15(7-16(23)10-17)14-3-2-5-27-12-14/h2-3,5,7-12H,4,6H2,1H3,(H,28,30)	C22H17F4N3O2		chebi:46867		lincs	LSM-19980;	;kegg	C11742;	;formula	C22H17F4N3O2
chebi:58813				leachianone G(1-)		(2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxochroman-7-olate	InChI=1S/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3/p-1/t18-/m0/s1	C20H19O6	leachianone G anion	355.36130	VBOYLFNGTSLAAZ-SFHVURJKSA-M	CC(C)=CCc1c([O-])cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O	(2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-olate				metacyc	CPD-9442;	;formula	C20H19O6
chebi:38982				hydridoboron(2+)		11.81894	[B++][H]	hydridoboron(2+)	InChI=1S/BH/h1H/q+2	boranebis(ylium)	BH(2+)	UGANZYKSUJZNHM-UHFFFAOYSA-N	BH				gmelin	68355;	;formula	BH
chebi:118527				N-[(2R,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(1-piperidinyl)propanamide		C22H35N3O5S	InChI=1S/C22H35N3O5S/c26-17-21-20(24-22(27)12-16-25-14-5-2-6-15-25)10-9-18(30-21)11-13-23-31(28,29)19-7-3-1-4-8-19/h1,3-4,7-8,18,20-21,23,26H,2,5-6,9-17H2,(H,24,27)/t18-,20-,21+/m1/s1	C1CCN(CC1)CCC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3	453.597	GOYHAEMMGZTJNJ-NRSPTQNISA-N				lincs	LSM-29976;	;formula	C22H35N3O5S
chebi:28402		chebi:8701	chebi:26477		quercetin 3-(2G-xylosylrutinoside)		742.633	RLTNQOUWXZXZCS-VMMUDTPISA-N	quercetin 3-(2G-xylosylrutinoside)	InChI=1S/C32H38O20/c1-9-19(38)23(42)26(45)30(48-9)47-8-17-21(40)24(43)29(52-31-25(44)20(39)15(37)7-46-31)32(50-17)51-28-22(41)18-14(36)5-11(33)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3/t9-,15+,17+,19-,20-,21+,23+,24-,25+,26+,29+,30+,31-,32-/m0/s1	C32H38O20	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	Quercetin 3-(2G-xylosylrutinoside)				cas	129235-39-8;	;kegg	C10175;	;knapsack	C00005452;	;formula	C32H38O20
chebi:127823				(1S,2aS,8bS)-N-(2-fluorophenyl)-1-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		C24H26FN3O4	C1COCCC1C(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)NC4=CC=CC=C4F)CO)C5=CC=CC=C52	IJAJLJHCJABWGJ-VSKRKVRLSA-N	439.480	InChI=1S/C24H26FN3O4/c25-17-6-2-3-7-18(17)26-24(31)28-20-13-27(23(30)15-9-11-32-12-10-15)19-8-4-1-5-16(19)22(20)21(28)14-29/h1-8,15,20-22,29H,9-14H2,(H,26,31)/t20-,21-,22+/m1/s1				lincs	LSM-39379;	;formula	C24H26FN3O4
chebi:31790				Lynestrenol		284.436	C20H28O	InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,6,15-18,21H,4-5,7-13H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1	C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)C#C	Lynestrenol	YNVGQYHLRCDXFQ-XGXHKTLJSA-N				cas	52-76-6;	;kegg	D01580	C13037;	;formula	C20H28O
chebi:106926				(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		525.724	InChI=1S/C31H47N3O4/c1-23-19-34(24(2)22-35)31(36)28-18-27(32(4)5)15-16-29(28)38-25(3)12-10-11-17-37-30(23)21-33(6)20-26-13-8-7-9-14-26/h7-9,13-16,18,23-25,30,35H,10-12,17,19-22H2,1-6H3/t23-,24+,25+,30+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	C31H47N3O4	OPCOPDBCCFUTHV-RZDWVWPCSA-N		chebi:24995		lincs	LSM-18280;	;formula	C31H47N3O4
chebi:130708				1-[(2S,3R)-6-benzoyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-2-methoxyethanone		COCC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=C3)C4=CC=CC=C4)CO	MDIOVYPAGZVSIS-UYAOXDASSA-N	C22H24N2O4	InChI=1S/C22H24N2O4/c1-28-13-19(26)24-18(12-25)20(16-8-4-2-5-9-16)22(24)14-23(15-22)21(27)17-10-6-3-7-11-17/h2-11,18,20,25H,12-15H2,1H3/t18-,20-/m1/s1	380.438				lincs	LSM-42257;	;formula	C22H24N2O4
chebi:50372				(S)-rosmarinic acid		360.31480	OC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)\\C=C\\c1ccc(O)c(O)c1	(2S)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid	InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m0/s1	Rosmarinate	C18H16O8	DOUMFZQKYFQNTF-GIZXNFQBSA-N		chebi:17226		beilstein	4208785;	;reaxys	4208785;	;formula	C18H16O8
chebi:122613				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C19H29N3O4/c1-12-9-20-13(2)11-26-17-7-6-15(21-14(3)23)8-16(17)19(24)22(4)10-18(12)25-5/h6-8,12-13,18,20H,9-11H2,1-5H3,(H,21,23)/t12-,13+,18-/m0/s1	C19H29N3O4	RENPXZBPSBTSHX-JCGVRSQUSA-N	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C	363.452		chebi:24995		lincs	LSM-34056;	;formula	C19H29N3O4
chebi:81398				FR 900098		InChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)	C5H12NO5P	(3-(Acetylhydroxyamino)propyl)phosphonic acid	PKMNDDZSIHLLLI-UHFFFAOYSA-N	CC(=O)N(O)CCCP(O)(O)=O	197.12620		chebi:15732		cas	66508-32-5;	;kegg	C17942;	;formula	C5H12NO5P
chebi:116171				N-(2-methoxyphenyl)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide		382.371	MBTBTBVNWMKAEK-UHFFFAOYSA-N	C19H18N4O5	InChI=1S/C19H18N4O5/c1-11-16(18(24)21-13-8-4-6-10-15(13)28-2)17(22-19(25)20-11)12-7-3-5-9-14(12)23(26)27/h3-10,17H,1-2H3,(H,21,24)(H2,20,22,25)	CC1=C(C(NC(=O)N1)C2=CC=CC=C2[N+](=O)[O-])C(=O)NC3=CC=CC=C3OC				lincs	LSM-27627;	;formula	C19H18N4O5
chebi:35565				1H-1,2,3-triazole		1H-1,2,3-triazole	69.06544	QWENRTYMTSOGBR-UHFFFAOYSA-N	InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)	c1c[nH]nn1	C2H3N3		chebi:35562		cas	288-36-8;	;beilstein	104766;	;gmelin	1404595;	;formula	C2H3N3
chebi:78690				(9Z,12Z)-heptadecadienoyl-CoA(4-)		1011.90800	ZCWCVEASRCTNOG-USRQLYQFSA-J	(9Z,12Z)-heptadecadienoyl-CoA	InChI=1S/C38H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h7-8,10-11,25-27,31-33,37,48-49H,4-6,9,12-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-4/b8-7-,11-10-/t27-,31-,32-,33+,37-/m1/s1	CCCC\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(9Z,12Z)-heptadecadienoyl-coenzyme A(4-)	C38H60N7O17P3S		chebi:77330		pmid	22041902;	;formula	C38H60N7O17P3S
chebi:84900				12-deoxynogalonate(1-)		InChI=1S/C20H16O7/c1-9(21)5-14(23)17-12(8-15(24)25)7-11-6-10-3-2-4-13(22)16(10)19(26)18(11)20(17)27/h2-4,7,22,27H,5-6,8H2,1H3,(H,24,25)/p-1	CC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3Cc2cc1CC([O-])=O	YUGKGSBEHZYJDB-UHFFFAOYSA-M	367.32940	deoxynogalonate	[4,5-dihydroxy-10-oxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetate	C20H15O7		chebi:35902		metacyc	CPD-17516;	;formula	C20H15O7;	;pmid	20052967
chebi:78394				(S)-benproperine trihydrogen phosphate		407.44040	OP(O)(O)=O.C[C@@H](COc1ccccc1Cc1ccccc1)N1CCCCC1	C21H30NO5P	(S)-benproperine phosphate	InChI=1S/C21H27NO.H3O4P/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19;1-5(2,3)4/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3;(H3,1,2,3,4)/t18-;/m0./s1	MCVUURBOSHQXMK-FERBBOLQSA-N	1-[(2S)-1-(2-benzylphenoxy)propan-2-yl]piperidinium dihydrogen phosphate	1-[(2S)-1-(2-benzylphenoxy)propan-2-yl]piperidine phosphate				formula	C21H30NO5P
chebi:47797				epi-progoitrin(1-)		1-S-[(1Z,3S)-3-hydroxy-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose	InChI=1S/C11H19NO9S2/c1-2-5(14)3-7(12-23(18,19)20)22-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/b12-7-/t5-,6-,8-,9+,10-,11+/m1/s1	LHAVWGNSJBYOAH-KBHNZSCUSA-M	epiprogoitrin	(S)-2-hydroxy-3-butenyl glucosinolate	C11H18NO9S2	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\S([O-])(=O)=O)/C[C@@H](C=C)O	372.395		chebi:47798		cas	19237-18-4;	;beilstein	6133031;	;formula	C11H18NO9S2
chebi:130644				(2S,3S)-6-[cyclohexyl(oxo)methyl]-2-(hydroxymethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-1-carboxamide		399.527	InChI=1S/C23H33N3O3/c1-2-13-24-22(29)26-19(14-27)20(17-9-5-3-6-10-17)23(26)15-25(16-23)21(28)18-11-7-4-8-12-18/h3,5-6,9-10,18-20,27H,2,4,7-8,11-16H2,1H3,(H,24,29)/t19-,20+/m1/s1	C23H33N3O3	PSCGPEDQCGKLHW-UXHICEINSA-N	CCCNC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO				lincs	LSM-42193;	;formula	C23H33N3O3
chebi:95917				1-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		CCCNC(=O)N(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CN=CN=C3)[C@@H](C)CO)C	NMUQMAVVZJKKCB-FIKGOQFSSA-N	491.606	C23H33N5O5S	InChI=1S/C23H33N5O5S/c1-5-8-26-23(30)27(4)13-21-16(2)12-28(17(3)14-29)34(31,32)22-7-6-18(9-20(22)33-21)19-10-24-15-25-11-19/h6-7,9-11,15-17,21,29H,5,8,12-14H2,1-4H3,(H,26,30)/t16-,17-,21-/m0/s1				lincs	LSM-7296;	;formula	C23H33N5O5S
chebi:88228				alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(4-)		C106H178N6O55	(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-(octadecanoyl)sphingosine(4-)	InChI=1S/C106H182N6O55/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-70(133)112-56(57(126)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)50-152-96-83(141)82(140)86(68(48-119)155-96)157-98-85(143)94(167-106(102(150)151)41-61(130)74(110-54(6)124)92(165-106)81(139)67(47-118)161-104(100(146)147)39-59(128)72(108-52(4)122)90(163-104)77(135)63(132)43-114)87(69(49-120)156-98)158-95-75(111-55(7)125)88(78(136)64(44-115)153-95)159-97-84(142)93(79(137)65(45-116)154-97)166-105(101(148)149)40-60(129)73(109-53(5)123)91(164-105)80(138)66(46-117)160-103(99(144)145)38-58(127)71(107-51(3)121)89(162-103)76(134)62(131)42-113/h34,36,56-69,71-98,113-120,126-132,134-143H,8-33,35,37-50H2,1-7H3,(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,133)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/p-4/b36-34+/t56-,57+,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,71+,72+,73+,74+,75+,76+,77+,78-,79-,80+,81+,82+,83+,84+,85+,86+,87-,88+,89+,90+,91+,92+,93-,94+,95-,96+,97-,98-,103+,104+,105-,106-/m0/s1	LRUVGSYWSFDCIT-VQDJAOHXSA-J	2416.559	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-(octadecanoyl)-sphing-4-enine	[C@@]1(O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@H]5[C@@H]([C@@H](O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@H](O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])CO)O)[H])C([O-])=O)[C@H]([C@H](O5)CO)O)O)NC(C)=O)(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O[C@]8(O[C@]([C@@H]([C@H](C8)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)CO)O)[H])C([O-])=O		chebi:78455	chebi:79346		pmid	12530538;	;formula	C106H178N6O55
chebi:119681				(2R)-2-[(4S,5S)-8-(1-cyclopentenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		DIFJFYXOESTABI-QMTMVMCOSA-N	InChI=1S/C20H30N2O4S/c1-14-12-22(15(2)13-23)27(24,25)20-9-8-17(16-6-4-5-7-16)10-18(20)26-19(14)11-21-3/h6,8-10,14-15,19,21,23H,4-5,7,11-13H2,1-3H3/t14-,15+,19+/m0/s1	C20H30N2O4S	394.530	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CNC)[C@H](C)CO		chebi:35618		lincs	LSM-31126;	;formula	C20H30N2O4S
chebi:47898				4'-epidoxorubicin		(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside	pidorubicine	4'-Epiadriamycin	epirubicina	epirubicinum	pidorubicinum	epirubicine	543.51930	pidorubicina	COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO	InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1	AOJJSUZBOXZQNB-VTZDEGQISA-N	C27H29NO11	Epiadriamycin	epirubicin		chebi:25830		beilstein	1445812;	;pdbechem	DM6;	;kegg	C11230	D07901;	;formula	C27H29NO11;	;drugbank	DB00445;	;cas	56420-45-2;	;patent	DE2510866	US4058519;	;pmid	11432615	17604344	15821120	18838875	16005104;	;lincs	LSM-2078;	;reaxys	1445812
chebi:100163				2-fluoro-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-10-9-17(27-23(29)18-7-5-6-8-20(18)25)11-19(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16+,22-/m0/s1	ULFQVHHILZHREN-DMPWYTOCSA-N	C24H30FN3O4	443.512		chebi:24995		lincs	LSM-11540;	;formula	C24H30FN3O4
chebi:81753				Dienochlor		LWLJUMBEZJHXHV-UHFFFAOYSA-N	InChI=1S/C10Cl10/c11-1-2(12)6(16)9(19,5(1)15)10(20)7(17)3(13)4(14)8(10)18	C10Cl10	474.63700	ClC1=C(Cl)C(Cl)(C(Cl)=C1Cl)C1(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl				cas	2227-17-0;	;kegg	C18446;	;formula	C10Cl10
chebi:79338				isobutylglucosinolic acid		375.418	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/CC(C)C	SKLKAEFXBVWMJP-IIPHORNXSA-N	InChI=1S/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1	Isobutyl glucosinolate	1-S-[(1Z)-3-methyl-N-(sulfooxy)butanimidoyl]-1-thio-beta-D-glucopyranose	C11H21NO9S2		chebi:79327		kegg	C17256;	;formula	C11H21NO9S2
chebi:119394				LSM-30843		536.684	InChI=1S/C30H36N2O5S/c1-21-10-9-12-25(16-21)38(35,36)31(4)18-29-22(2)17-32(23(3)19-33)30(34)28-15-8-7-14-27(28)26-13-6-5-11-24(26)20-37-29/h5-16,22-23,29,33H,17-20H2,1-4H3/t22-,23+,29-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C)[C@H](C)CO	C30H36N2O5S	KPHBSGLTBSWVOZ-CTWZREHQSA-N		chebi:35358		lincs	LSM-30843;	;formula	C30H36N2O5S
chebi:66769				Polpunonic acid		3-Oxofriedelan-20alpha-29-oic acid	[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])C[C@@](C)(CC[C@]3(C)CC[C@]12C)C(O)=O	WHWHDGKOSUKYOV-GDXNDQEESA-N	456.70030	InChI=1S/C30H48O3/c1-19-20(31)8-9-21-27(19,4)11-10-22-28(21,5)15-17-30(7)23-18-26(3,24(32)33)13-12-25(23,2)14-16-29(22,30)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,25+,26+,27+,28-,29+,30-/m0/s1	C30H48O3	Maytenonic acid				cas	33600-93-0;	;pmid	2095372;	;formula	C30H48O3
chebi:120530				N-[2-(1-cyclohexenyl)ethyl]-1-[cyclopropyl(oxo)methyl]-2,3-dihydroindole-5-sulfonamide		WYFXMFSDPLZWMW-UHFFFAOYSA-N	C1CCC(=CC1)CCNS(=O)(=O)C2=CC3=C(C=C2)N(CC3)C(=O)C4CC4	InChI=1S/C20H26N2O3S/c23-20(16-6-7-16)22-13-11-17-14-18(8-9-19(17)22)26(24,25)21-12-10-15-4-2-1-3-5-15/h4,8-9,14,16,21H,1-3,5-7,10-13H2	C20H26N2O3S	374.499				lincs	LSM-31973;	;formula	C20H26N2O3S
chebi:79852				Estra-1,3,5(10)-triene-3,16alpha-diol dipropionate		C24H32O4	384.50850	CCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCc4cc(OC(=O)CC)ccc4[C@H]3CC[C@]2(C)C1	SPPGAQTVRFMVLJ-ISPHGWFKSA-N	InChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-18-15(12-16)6-8-20-19(18)10-11-24(3)14-17(13-21(20)24)28-23(26)5-2/h7,9,12,17,19-21H,4-6,8,10-11,13-14H2,1-3H3/t17-,19-,20-,21+,24-/m1/s1				kegg	C15350;	;formula	C24H32O4
chebi:128430				N-(2-aminophenyl)-N'-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide		InChI=1S/C35H44ClN5O7S/c1-23-20-41(24(2)22-42)35(45)27-10-9-13-30(34(27)48-31(23)21-40(3)49(46,47)26-18-16-25(36)17-19-26)39-33(44)15-6-4-5-14-32(43)38-29-12-8-7-11-28(29)37/h7-13,16-19,23-24,31,42H,4-6,14-15,20-22,37H2,1-3H3,(H,38,43)(H,39,44)/t23-,24+,31-/m0/s1	714.274	FLULYEBPWOEKQH-JLELKNTQSA-N	C35H44ClN5O7S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO		chebi:35358		lincs	LSM-39985;	;formula	C35H44ClN5O7S
chebi:123557				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-4-oxanecarboxamide		444.525	InChI=1S/C23H32N4O5/c1-30-21-5-3-2-4-18(21)20-14-27(26-25-20)11-8-17-6-7-19(22(15-28)32-17)24-23(29)16-9-12-31-13-10-16/h2-5,14,16-17,19,22,28H,6-13,15H2,1H3,(H,24,29)/t17-,19+,22+/m1/s1	COC1=CC=CC=C1C2=CN(N=N2)CC[C@H]3CC[C@@H]([C@@H](O3)CO)NC(=O)C4CCOCC4	BDZIUCAOVCBDSU-LZNRXBQRSA-N	C23H32N4O5				lincs	LSM-34999;	;formula	C23H32N4O5
chebi:107906				1-oxo-2-benzothiopyran-3-carboxylic acid methyl ester		220.246	COC(=O)C1=CC2=CC=CC=C2C(=O)S1	C11H8O3S	LXCBRCMMHXRQIR-UHFFFAOYSA-N	InChI=1S/C11H8O3S/c1-14-10(12)9-6-7-4-2-3-5-8(7)11(13)15-9/h2-6H,1H3				lincs	LSM-19283;	;formula	C11H8O3S
chebi:40519		chebi:40514	chebi:33183		adamantane		tricyclo[3.3.1.1(3,7)]decane	136.23404	adamantane	ORILYTVJVMAKLC-UHFFFAOYSA-N	C1C2CC3CC1CC(C2)C3	ADAMANTANE	InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2	Adamantan	C10H16				beilstein	1901173;	;pdbechem	ADM;	;gmelin	26963;	;formula	136.23404	C10H16;	;cas	281-23-2;	;drugbank	DB03627
chebi:131238				N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C32H46N4O5/c1-22-18-36(23(2)21-37)32(39)28-17-27(34-31(38)26-12-14-33-15-13-26)10-11-29(28)41-24(3)7-5-6-16-40-30(22)20-35(4)19-25-8-9-25/h10-15,17,22-25,30,37H,5-9,16,18-21H2,1-4H3,(H,34,38)/t22-,23+,24+,30-/m0/s1	C32H46N4O5	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CC4	YDCDOYMHDVYTIM-YTNVWYNJSA-N	566.733		chebi:24995		lincs	LSM-16235;	;formula	C32H46N4O5
chebi:129725				2-(dimethylamino)-N-ethyl-N-[[(2S,3R,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]acetamide		CCN(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CC(=CC=C3)F)C(=O)CN(C)C	399.502	JFPSSIPVMNONBM-MQSCRBSSSA-N	InChI=1S/C23H30FN3O2/c1-4-27(22(29)14-26(2)3)13-20-23(21(15-28)25-20)17-10-8-16(9-11-17)18-6-5-7-19(24)12-18/h5-12,20-21,23,25,28H,4,13-15H2,1-3H3/t20-,21-,23-/m1/s1	C23H30FN3O2				lincs	LSM-41276;	;formula	C23H30FN3O2
chebi:61755				beta-L-Ara4N-(KDO)2-lipid IVA		CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(=O)O[C@H]2OC[C@H](N)[C@H](O)[C@H]2O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC	C89H163N3O40P2	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-4-O-[(4-amino-4-deoxy-beta-L-arabinopyranosyloxy)(hydroxy)phosphoryl]-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose	InChI=1S/C89H163N3O40P2/c1-5-9-13-17-21-25-29-33-37-41-56(95)45-67(102)91-71-81(125-69(104)47-58(97)43-39-35-31-27-23-19-15-11-7-3)76(109)65(123-84(71)131-133(115,116)117)54-121-83-72(92-68(103)46-57(96)42-38-34-30-26-22-18-14-10-6-2)82(126-70(105)48-59(98)44-40-36-32-28-24-20-16-12-8-4)80(130-134(118,119)132-85-77(110)73(106)60(90)53-120-85)66(124-83)55-122-88(86(111)112)50-64(75(108)79(128-88)63(101)52-94)127-89(87(113)114)49-61(99)74(107)78(129-89)62(100)51-93/h56-66,71-85,93-101,106-110H,5-55,90H2,1-4H3,(H,91,102)(H,92,103)(H,111,112)(H,113,114)(H,118,119)(H2,115,116,117)/t56-,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,71-,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,88-,89-/m1/s1	QIVGFRSPDCVBFZ-FMIAHSSQSA-N	1977.19010		chebi:25051		pmid	11535604	10788469;	;formula	C89H163N3O40P2
chebi:65098				6'''-oxoneomycin C		ISQZALIQHGXYSL-VZXHOKRSSA-N	(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2-amino-2-deoxy-alpha-D-gluco-hexodialdo-1,5-pyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside	NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	C23H43N5O14	InChI=1S/C23H43N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h3,5-23,30-36H,1-2,4,24-28H2/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1	6'''-Deamino-6'''-dehydro-6'''-oxoneomycin C	613.61260				kegg	C17589;	;formula	C23H43N5O14
chebi:26491				quinhydrone		BDJXVNRFAQSMAA-UHFFFAOYSA-N	cyclohexa-2,5-diene-1,4-dione--benzene-1,4-diol (1:1)	218.20540	InChI=1S/C6H6O2.C6H4O2/c2*7-5-1-2-6(8)4-3-5/h1-4,7-8H;1-4H	C12H10O4	Oc1ccc(O)cc1.O=C1C=CC(=O)C=C1	green hydroquinone	Chinhydron	p-benzoquinone--hydroquinone compound (1:1)	p-benzoquinhydrone				cas	106-34-3;	;beilstein	3919222;	;gmelin	253527;	;formula	C12H10O4
chebi:32552				L-lysinium(2+)		(1S)-1-carboxypentane-1,5-diaminium	KDXKERNSBIXSRK-YFKPBYRVSA-P	[NH3+]CCCC[C@H]([NH3+])C(O)=O	L-lysine dication	C6H16N2O2	L-lysinediium	InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m0/s1	148.20352	L-lysinium(2+)		chebi:32565		gmelin	1068715;	;formula	C6H16N2O2
chebi:125875				(1S)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(1-oxo-2-phenylethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C30H29FN4O4/c1-39-22-11-12-23-24(14-22)33-28-25(15-36)35(29(38)32-21-9-7-20(31)8-10-21)18-30(27(23)28)16-34(17-30)26(37)13-19-5-3-2-4-6-19/h2-12,14,25,33,36H,13,15-18H2,1H3,(H,32,38)/t25-/m1/s1	528.575	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)C(=O)CC5=CC=CC=C5)C(=O)NC6=CC=C(C=C6)F)CO	XAQJKRDUCBGEHR-RUZDIDTESA-N	C30H29FN4O4				lincs	LSM-37442;	;formula	C30H29FN4O4
chebi:108618				1-[(2R,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	WWNAWZZZIRHUSD-GGJMMHKRSA-N	C30H35FN4O6S	598.688	InChI=1S/C30H35FN4O6S/c1-20-17-35(21(2)19-36)29(37)16-22-15-25(33-30(38)32-24-7-5-4-6-8-24)11-14-27(22)41-28(20)18-34(3)42(39,40)26-12-9-23(31)10-13-26/h4-15,20-21,28,36H,16-19H2,1-3H3,(H2,32,33,38)/t20-,21+,28+/m1/s1		chebi:35358		lincs	LSM-20018;	;formula	C30H35FN4O6S
chebi:94857				N-(2-aminophenyl)-4-[[[(2S,3R)-10-[[cyclohexyl(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		QDRBVCQGVAHXBS-RNDKRWLGSA-N	641.801	C37H47N5O5	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO	InChI=1S/C37H47N5O5/c1-24-20-42(25(2)23-43)37(46)29-12-9-15-32(40-35(44)27-10-5-4-6-11-27)34(29)47-33(24)22-41(3)21-26-16-18-28(19-17-26)36(45)39-31-14-8-7-13-30(31)38/h7-9,12-19,24-25,27,33,43H,4-6,10-11,20-23,38H2,1-3H3,(H,39,45)(H,40,44)/t24-,25+,33-/m1/s1		chebi:22702		lincs	LSM-6076;	;formula	C37H47N5O5
chebi:98520				(2R,3S,4R)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide		CC(C)NC(=O)N1[C@H]([C@H]([C@@H]1C#N)C2=CC=C(C=C2)C#CC3CCCCC3)CO	C23H29N3O2	InChI=1S/C23H29N3O2/c1-16(2)25-23(28)26-20(14-24)22(21(26)15-27)19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h10-13,16-17,20-22,27H,3-7,15H2,1-2H3,(H,25,28)/t20-,21-,22-/m0/s1	FHQNTJUBGIRGFL-FKBYEOEOSA-N	379.496				lincs	LSM-9899;	;formula	C23H29N3O2
chebi:120078				1-[(2S,3R,6R)-6-[2-(4-cyclopentyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propylurea		379.498	InChI=1S/C19H33N5O3/c1-2-10-20-19(26)21-16-8-7-15(27-18(16)13-25)9-11-24-12-17(22-23-24)14-5-3-4-6-14/h12,14-16,18,25H,2-11,13H2,1H3,(H2,20,21,26)/t15-,16-,18-/m1/s1	YRYFLIZLJGNRPZ-JFIYKMOQSA-N	C19H33N5O3	CCCNC(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CCN2C=C(N=N2)C3CCCC3				lincs	LSM-31521;	;formula	C19H33N5O3
chebi:65404				amomol A		434.65170	CCCCCCCCCCCCCCC[C@@H](O)CC1(CCC2(O1)C=CC(=O)C=C2)OC	2xi,12R-2-(2-hydroxyheptadecyl)-2-methoxy-1-oxaspiro[4.5]deca-6,9-dien-8-one	2-[(2R)-2-hydroxyheptadecyl]-2-methoxy-1-oxaspiro[4.5]deca-6,9-dien-8-one	C27H46O4	InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(29)23-27(30-2)22-21-26(31-27)19-17-24(28)18-20-26/h17-20,25,29H,3-16,21-23H2,1-2H3/t25-,27?/m1/s1	LOBKLUVDTHVJSR-CSMDKSQMSA-N		chebi:35681	chebi:51689		reaxys	18832055;	;formula	C27H46O4;	;pmid	18260638
chebi:16773		chebi:27045	chebi:12861	chebi:10708		trans-2-chloro-4-carboxymethylenebut-2-en-1,4-olide		trans-2-Chlorodienelactone	trans-2-chloro-4-carboxymethylenebut-2-en-1,4-olide	C6H3ClO4	trans-2-chlorodienelactone	ADSGHWJRPOXXTD-IHWYPQMZSA-N	trans-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide	InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/b3-2-	(2Z)-(4-chloro-5-oxofuran-2(5H)-ylidene)acetic acid	OC(=O)\\C=C1OC(=O)C(Cl)=C/1	174.53832		chebi:38122	chebi:23140		cas	22752-93-8;	;um-bbd_compid	c0291;	;kegg	C04729;	;formula	C6H3ClO4
chebi:60231				Ac-Asp-N(6)-[(2,2,2-trifluoroethoxy)acetyl]-KATIGFEVQEE		Ac-Asp-N-[(2,2,2-trifluoroethoxy)acetyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	InChI=1S/C65H97F3N14O26/c1-8-32(4)52(81-63(105)53(34(6)83)82-54(96)33(5)72-55(97)37(75-60(102)43(27-50(94)95)73-35(7)84)16-12-13-25-70-46(87)29-108-30-65(66,67)68)61(103)71-28-45(86)74-42(26-36-14-10-9-11-15-36)59(101)77-40(19-23-48(90)91)58(100)80-51(31(2)3)62(104)78-38(17-21-44(69)85)56(98)76-39(18-22-47(88)89)57(99)79-41(64(106)107)20-24-49(92)93/h9-11,14-15,31-34,37-43,51-53,83H,8,12-13,16-30H2,1-7H3,(H2,69,85)(H,70,87)(H,71,103)(H,72,97)(H,73,84)(H,74,86)(H,75,102)(H,76,98)(H,77,101)(H,78,104)(H,79,99)(H,80,100)(H,81,105)(H,82,96)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,106,107)/t32-,33-,34+,37-,38-,39-,40-,41-,42-,43-,51-,52-,53-/m0/s1	N-ethanoyl-L-alpha-aspartyl-N(6)-[(2,2,2-trifluoroethoxy)acetyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid	N-acetyl-L-alpha-aspartyl-N(6)-[(2,2,2-trifluoroethoxy)acetyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid	C65H97F3N14O26	ZPLSSGHNPLKYOO-IRSZEYQQSA-N	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)COCC(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	1547.53910		chebi:15841	chebi:46895		pmid	11509645;	;formula	C65H97F3N14O26
chebi:63801				N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine		N(2)-citryl-N(6)-acetyl-N(6)-hydroxylysine	2-[2-({(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl}amino)-2-oxoethyl]-2-hydroxysuccinic acid	CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(O)=O)C(O)=O)C(O)=O	HPOPJZNNZCIWFX-CUVJYRNJSA-N	C14H22N2O10	378.33190	InChI=1S/C14H22N2O10/c1-8(17)16(26)5-3-2-4-9(12(21)22)15-10(18)6-14(25,13(23)24)7-11(19)20/h9,25-26H,2-7H2,1H3,(H,15,18)(H,19,20)(H,21,22)(H,23,24)/t9-,14?/m0/s1				pmid	15719346	3087960	2935523;	;formula	C14H22N2O10
chebi:121231				4-(1,4-dioxaspiro[4.11]hexadecan-3-ylmethyl)morpholine		InChI=1S/C19H35NO3/c1-2-4-6-8-10-19(11-9-7-5-3-1)22-17-18(23-19)16-20-12-14-21-15-13-20/h18H,1-17H2	C1CCCCCC2(CCCCC1)OCC(O2)CN3CCOCC3	C19H35NO3	AXTKPHAKXVXLKW-UHFFFAOYSA-N	325.487				lincs	LSM-32674;	;formula	C19H35NO3
chebi:114404				1-(3-chlorophenyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]urea		C17H14ClN3O3S2	407.897	InChI=1S/C17H14ClN3O3S2/c18-12-5-3-6-13(11-12)19-17(22)20-14-7-1-2-8-15(14)21-26(23,24)16-9-4-10-25-16/h1-11,21H,(H2,19,20,22)	C1=CC=C(C(=C1)NC(=O)NC2=CC(=CC=C2)Cl)NS(=O)(=O)C3=CC=CS3	ASLMSVLPUIFLIY-UHFFFAOYSA-N		chebi:35358		lincs	LSM-25864;	;formula	C17H14ClN3O3S2
chebi:126743				[(3aR,4S,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone		COC1=CC=CC(=C1)C2=CC3=C(C=C2)N[C@@H]([C@@H]4[C@H]3N(CC4)C(=O)C5=CC=C(C=C5)F)CO	InChI=1S/C26H25FN2O3/c1-32-20-4-2-3-17(13-20)18-7-10-23-22(14-18)25-21(24(15-30)28-23)11-12-29(25)26(31)16-5-8-19(27)9-6-16/h2-10,13-14,21,24-25,28,30H,11-12,15H2,1H3/t21-,24-,25-/m1/s1	C26H25FN2O3	SNXJRGXCCHJEEZ-NQHRYMMQSA-N	432.488				lincs	LSM-38306;	;formula	C26H25FN2O3
chebi:50576				3-oxostearic acid		3-oxooctadecanoic acid	YQGGUZWHNVQJMF-UHFFFAOYSA-N	C18H34O3	3-ketostearic acid	InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h2-16H2,1H3,(H,20,21)	3-keto stearic acid	CCCCCCCCCCCCCCCC(=O)CC(O)=O	298.46076		chebi:59644	chebi:47881		beilstein	1791558;	;formula	C18H34O3;	;lipid_maps_instance	LMFA01060060
chebi:130619				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		522.680	C30H42N4O4	InChI=1S/C30H42N4O4/c1-21-17-34(22(2)20-35)29(36)16-25-15-26(32-30(37)24-11-13-31-14-12-24)9-10-27(25)38-28(21)19-33(3)18-23-7-5-4-6-8-23/h9-15,21-23,28,35H,4-8,16-20H2,1-3H3,(H,32,37)/t21-,22+,28+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	AZNYJAZMHSMGDJ-PFPZSTESSA-N		chebi:25529		lincs	LSM-42168;	;formula	C30H42N4O4
chebi:88581				PI(18:0/20:3(5Z,8Z,11Z))		[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])(O)=O	PIno(18:0/20:3n9)	PI(18:0/20:3w9)	InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,22,24,28,30,39,42-47,50-54H,3-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b19-17-,24-22-,30-28-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	PI(18:0/20:3n9)	Phosphatidylinositol(18:0/20:3n9)	PIno(18:0/20:3w9)	Phosphatidylinositol(38:3)	Phosphatidylinositol(18:0/20:3w9)	1-Stearoyl-2-meadoyl-sn-glycero-3-phosphoinositol	[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(38:3)	C47H85O13P	PIno(18:0/20:3)	1-Octadecanoyl-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	BSTMJEKBGMABBW-SVOBYVNYSA-N	Phosphatidylinositol(18:0/20:3)	PI(38:3)	889.146	PI(18:0/20:3)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09813;	;metacyc	Phosphatidylinositols;	;formula	C47H85O13P;	;pmid	20671299
chebi:9329				sulfadoxine		Sulfadoxine	sulfadoxina	InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)	sulfadoxine	Sulforthomidine	4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide	Sulphadoxine	PJSFRIWCGOHTNF-UHFFFAOYSA-N	C12H14N4O4S	Sulphormethoxine	310.33012	4-Sulfanilamido-5,6-dimethoxypyrimidine	sulfadoxinum	COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC		chebi:35358		wikipedia	Sulfadoxine;	;cas	2447-57-6;	;lincs	LSM-5657;	;kegg	D00580	C07630;	;formula	C12H14N4O4S;	;beilstein	625453;	;drugbank	DB01299;	;pmid	23183348	11431418	14711594;	;reaxys	625453
chebi:50157		chebi:20583	chebi:2070		(5-hydroxyindol-3-yl)acetaldehyde		OBFAPCIUSYHFIE-UHFFFAOYSA-N	175.18400	(5-hydroxyindol-3-yl)acetaldehyde	(5-hydroxy-1H-indol-3-yl)acetaldehyde	5-Hydroxyindoleacetaldehyde	5-Hydroxyindole-3-acetaldehyde	InChI=1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2	Oc1ccc2[nH]cc(CC=O)c2c1	C10H9NO2	5-Hial		chebi:24823		cas	1892-21-3;	;kegg	C05634;	;formula	175.18400	C10H9NO2
chebi:95183				LSM-6464		ANJTVLIZGCUXLD-VEDVMXKPSA-N	InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9?/m1/s1	C1[C@@H]2CNCC1C3=CC=CC(=O)N3C2	C11H14N2O	190.242				lincs	LSM-6464;	;formula	C11H14N2O
chebi:6441				levacetylmethadol		353.49778	LAAM	1-alpha-Acetylmethadol	XBMIVRRWGCYBTQ-AVRDEDQJSA-N	(-)-alpha-Acetylmethadol	levacetylmethadolum	Levomethadyl	(1S,4S)-4-(dimethylamino)-1-ethyl-2,2-diphenylpentyl acetate	Levomethadyl acetate	InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m0/s1	C23H31NO2	Levacetylmethadol	Orlaam	CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1	levacetilmetadol	levacetylmethadol	(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-2-yl acetate		chebi:47622		wikipedia	Levomethadyl_Acetate;	;cas	1477-40-3;	;kegg	D04716	C08012;	;formula	C23H31NO2;	;drugbank	DB01227
chebi:52430				N-malonylanthranilic acid		C10H9NO5	OC(=O)CC(=O)Nc1ccccc1C(O)=O	InChI=1S/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)	ZDSSCYCDBASEJQ-UHFFFAOYSA-N	223.18220	2-[(carboxyacetyl)amino]benzoic acid		chebi:35735		beilstein	2852839;	;kegg	C03147;	;formula	C10H9NO5
chebi:102033				2-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(phenylmethyl)-1-triazolyl]ethyl]-3-oxanyl]benzenesulfonamide		INJNPRWYOQJIJD-ILWGZMRPSA-N	C1C[C@@H]([C@H](O[C@@H]1CCN2C=C(N=N2)CC3=CC=CC=C3)CO)NS(=O)(=O)C4=CC=CC=C4F	InChI=1S/C23H27FN4O4S/c24-20-8-4-5-9-23(20)33(30,31)26-21-11-10-19(32-22(21)16-29)12-13-28-15-18(25-27-28)14-17-6-2-1-3-7-17/h1-9,15,19,21-22,26,29H,10-14,16H2/t19-,21-,22+/m0/s1	C23H27FN4O4S	474.550				lincs	LSM-13393;	;formula	C23H27FN4O4S
chebi:6944				Mirasan		PYCSFZRHAYWHQB-UHFFFAOYSA-N	CCN(CC)CCNc1ccc(C)c(Cl)c1	InChI=1S/C13H21ClN2/c1-4-16(5-2)9-8-15-12-7-6-11(3)13(14)10-12/h6-7,10,15H,4-5,8-9H2,1-3H3	C13H21ClN2	Mirasan	240.773				cas	2519-75-7;	;kegg	C11716;	;formula	C13H21ClN2
chebi:4583				Dihydrosamidin		CC(C)CC(=O)O[C@@H]1[C@H](OC(C)=O)c2c(OC1(C)C)ccc1ccc(=O)oc21	InChI=1S/C21H24O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m1/s1	ALKTVPFKDYZFGA-WOJBJXKFSA-N	C21H24O7	388.412	Dihydrosamidin				cas	6005-18-1;	;lincs	LSM-3429;	;kegg	C09260;	;knapsack	C00002468;	;formula	C21H24O7
chebi:125081				LSM-36543		CC1=CC=CC=C1S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C=CC5=CC=CC=C5	GUWXVGLQKGLZKZ-MAOIWGCQSA-N	430.564	InChI=1S/C26H26N2O2S/c1-19-7-5-6-10-25(19)31(29,30)28-17-23-26(24(18-28)27-23)22-15-13-21(14-16-22)12-11-20-8-3-2-4-9-20/h2-16,23-24,26-27H,17-18H2,1H3/t23-,24+,26?	C26H26N2O2S				lincs	LSM-36543;	;formula	C26H26N2O2S
chebi:7450				Nafenopin glucuronide		Nafenopin glucuronide	JGFJGYHYYUXOAR-OWOUXODFSA-N	InChI=1S/C26H30O9/c1-26(2,25(32)34-24-21(29)19(27)20(28)22(33-24)23(30)31)35-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18-22,24,27-29H,5,7,9H2,1-2H3,(H,30,31)/t18?,19-,20-,21+,22-,24-/m0/s1	C26H30O9	CC(C)(Oc1ccc(cc1)C1CCCc2ccccc12)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	486.512		chebi:24302		kegg	C11608;	;formula	C26H30O9
chebi:59483				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-\{alpha-D-GlcpNAc-(1->2)-[alpha-D-Glcp-(1->3)]-7-PEA-L-alpha-D-Hepp-(1->3)\}-L-alpha-D-Hepp-(1->5)-alpha-Kdo		Core oligosaccharide N. meningitis L2 type	Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-4(Glcalpha1-3)Hep7PEAalpha1-3Hepalpha1-5Kdo	AYDSPEOVMRHSLP-CKQBTTMUSA-N	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-[alpha-D-glucopyranosyl-(1->3)]-7-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	1800.52030	InChI=1S/C64H110N3O53P/c1-15(76)66-27-33(86)29(82)21(8-70)104-55(27)119-54-51(116-58-39(92)36(89)31(84)23(10-72)106-58)41(94)44(20(81)14-103-121(100,101)102-4-3-65)110-62(54)117-52-43(96)61(111-45-17(78)5-64(99,63(97)98)120-47(45)19(80)7-69)112-46(18(79)6-68)53(52)118-59-40(93)37(90)49(26(13-75)109-59)114-60-42(95)50(32(85)24(11-73)107-60)115-56-28(67-16(2)77)34(87)48(25(12-74)108-56)113-57-38(91)35(88)30(83)22(9-71)105-57/h17-62,68-75,78-96,99H,3-14,65H2,1-2H3,(H,66,76)(H,67,77)(H,97,98)(H,100,101)/t17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42-,43+,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-,54+,55-,56+,57+,58-,59+,60+,61+,62-,64-/m1/s1	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H]([C@@H](O)COP(O)(=O)OCCN)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O	C64H110N3O53P	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal(1->4)-beta-D-Glc(1->4)-[alpha-D-Glc(1->3)]-7-PEA-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-alpha-Kdo				pmid	1910006;	;formula	C64H110N3O53P
chebi:120899				N-(4-hydroxyphenyl)-3-methoxy-2-naphthalenecarboxamide		PWMNGETXBMRAEK-UHFFFAOYSA-N	293.317	InChI=1S/C18H15NO3/c1-22-17-11-13-5-3-2-4-12(13)10-16(17)18(21)19-14-6-8-15(20)9-7-14/h2-11,20H,1H3,(H,19,21)	COC1=CC2=CC=CC=C2C=C1C(=O)NC3=CC=C(C=C3)O	C18H15NO3		chebi:48739		lincs	LSM-32342;	;formula	C18H15NO3
chebi:15430		chebi:8592	chebi:14961	chebi:26358	chebi:14960	chebi:14959		protoporphyrin		Porphyrinogen IX	Kammerer's prophyrin	Protoporphyrin	PROTOPORPHYRIN IX	Protoporphyrin IX	7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoic acid	3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoic acid	C34H34N4O4	KSFOVUSSGSKXFI-UJJXFSCMSA-N	InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-	Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O	ooporphyrin	H2ppIX	562.65832	3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid				wikipedia	Protoporphyrin_IX;	;pdbechem	PP9;	;kegg	C02191;	;formula	C34H34N4O4;	;cas	553-12-8;	;metacyc	PROTOPORPHYRIN_IX;	;knapsack	C00007370;	;reaxys	380795;	;beilstein	635160	635161;	;hmdb	HMDB00241;	;gmelin	251232;	;drugbank	DB02285;	;pmid	21668870	21146529	20961864	19005892	23533060	21913427	21167148	18625294	21760730
chebi:133295				1-pentyl-2-icosanoyl-3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol		InChI=1S/C34H66O12S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30(36)44-28(26-42-24-22-6-4-2)27-43-34-32(38)33(46-47(39,40)41)31(37)29(25-35)45-34/h28-29,31-35,37-38H,3-27H2,1-2H3,(H,39,40,41)/t28-,29-,31+,32-,33+,34-/m1/s1	(2R)-1-(pentyloxy)-3-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]propan-2-yl icosanoate	1-O-pentyl-2-O-icosanoyl-3-O-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol	O(C[C@@H](COCCCCC)OC(CCCCCCCCCCCCCCCCCCC)=O)[C@@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O)OS(O)(=O)=O)CO	2-O-icosanoyl-1-O-pentyl-3-O-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol	C34H66O12S	698.948	JDKQVEUUFSYQMK-HNYKPDGESA-N	2-icosanoyl-1-pentyl-3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol		chebi:79332		pmid	2455508;	;formula	C34H66O12S
chebi:95931				(2S)-2-[(4S,5S)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C26H36N4O4S/c1-20-16-30(21(2)19-31)35(32,33)26-9-8-22(7-6-14-28(3)4)15-24(26)34-25(20)18-29(5)17-23-10-12-27-13-11-23/h8-13,15,20-21,25,31H,14,16-19H2,1-5H3/t20-,21-,25+/m0/s1	500.656	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO	C26H36N4O4S	HVNBSBCCDAKDPU-STWLZBDKSA-N		chebi:35618		lincs	LSM-7310;	;formula	C26H36N4O4S
chebi:115597				2-[[cyclohexyl(oxo)methyl]amino]-3-thiophenecarboxamide		252.334	InChI=1S/C12H16N2O2S/c13-10(15)9-6-7-17-12(9)14-11(16)8-4-2-1-3-5-8/h6-8H,1-5H2,(H2,13,15)(H,14,16)	QOPUTUZZAFIRJE-UHFFFAOYSA-N	C1CCC(CC1)C(=O)NC2=C(C=CS2)C(=O)N	C12H16N2O2S				lincs	LSM-27054;	;formula	C12H16N2O2S
chebi:62421				(S)-2-trans-abscisate		263.30900	(S)-2-trans-abscisate	2-trans-(+)-abscisate	JLIDBLDQVAYHNE-IBPUIESWSA-M	CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C([O-])=O	InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7+/t15-/m1/s1	2-trans-(+)-ABA(1-)	(2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate	(S)-2-trans-abscisic acid(1-)	C15H19O4		chebi:62429		pmid	12114582;	;formula	C15H19O4
chebi:61086				alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol		alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-D-ribitol	alpha-D-glucosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-D-ribitol	alpha-D-glucopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-D-ribitol	622.56820	UIUWNJUZYVYFPZ-YQWLQOSYSA-N	C23H42O19	C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O	InChI=1S/C23H42O19/c1-6-11(30)19(16(35)22(37-6)40-18(7(28)2-24)8(29)3-25)41-23-17(36)20(13(32)10(5-27)39-23)42-21-15(34)14(33)12(31)9(4-26)38-21/h6-36H,2-5H2,1H3/t6-,7-,8+,9+,10+,11-,12+,13+,14-,15+,16+,17+,18-,19+,20-,21+,22-,23+/m0/s1	alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-L-Rha-(1->3)-D-ribitol				pmid	19856369;	;formula	C23H42O19
chebi:121184				2-[[sulfanylidene-[[2,2,2-trichloro-1-[(1-oxo-2-phenoxyethyl)amino]ethyl]amino]methyl]amino]benzoic acid		476.763	C18H16Cl3N3O4S	InChI=1S/C18H16Cl3N3O4S/c19-18(20,21)16(23-14(25)10-28-11-6-2-1-3-7-11)24-17(29)22-13-9-5-4-8-12(13)15(26)27/h1-9,16H,10H2,(H,23,25)(H,26,27)(H2,22,24,29)	C1=CC=C(C=C1)OCC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC=C2C(=O)O	BNVBSMSTBHBPOG-UHFFFAOYSA-N				lincs	LSM-32627;	;formula	C18H16Cl3N3O4S
chebi:31653		chebi:344737		glafenine		glafeninum	InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)	Glycerylaminophenaquine	glafenine	Glifan	Glicafan	Glifanan	4-(2'-beta,gamma-Dihydroxypropoxycarbonylphenylamino)-7-chloroquinoline	Glaphenine	372.80200	Glaphenin	OCC(O)COC(=O)c1ccccc1Nc1ccnc2cc(Cl)ccc12	glafenina	4-((2-Carboxyphenyl)amino)-7-chloroquinoline alpha-monoglyceride	GWOFUCIGLDBNKM-UHFFFAOYSA-N	Glafenin	2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate	2,3-Dihydroxypropyl N-(7-chloro-4-quinolyl) anthranilate	C19H17ClN2O4		chebi:33308		wikipedia	Glafenine;	;beilstein	497124;	;lincs	LSM-4419;	;kegg	D01351;	;formula	C19H17ClN2O4	372.80200;	;cas	3820-67-5;	;patent	US3232944;	;reaxys	497124;	;pmid	2210868
chebi:107271				6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidene-5-pyrimidinyl)-(2-pyridinyl)methyl]-1-methyl-2-sulfanylidene-4-pyrimidinone		InChI=1S/C16H15N5O4S2/c1-20-13(24)9(11(22)18-15(20)26)8(7-5-3-4-6-17-7)10-12(23)19-16(27)21(2)14(10)25/h3-6,8,24-25H,1-2H3,(H,18,22,26)(H,19,23,27)	KTLIMRLDAZNZAJ-UHFFFAOYSA-N	C16H15N5O4S2	CN1C(=C(C(=O)NC1=S)C(C2=CC=CC=N2)C3=C(N(C(=S)NC3=O)C)O)O	405.454				lincs	LSM-18625;	;formula	C16H15N5O4S2
chebi:74966				1-lauroyl-sn-glycero-3-phosphocholine		BWKILASWCLJPBO-LJQANCHMSA-N	439.52370	1-dodecanoyllysophosphatidylcholine	InChI=1S/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/t19-/m1/s1	CCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C	PC(12:0/0:0)	1-lauroyllysophosphatidylcholine	C20H42NO7P	1-dodecanoyl-sn-glycero-3-phosphocholine	(2R)-3-(dodecanoyloxy)-2-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:58168	chebi:87659		cas	20559-18-6;	;reaxys	5774277;	;formula	C20H42NO7P;	;lipid_maps_instance	LMGP01050009
chebi:125176				5-(4-morpholinyl)-6-nitro-2-(5,6,7,8-tetrahydronaphthalen-1-yl)isoindole-1,3-dione		407.420	C1CCC2=C(C1)C=CC=C2N3C(=O)C4=CC(=C(C=C4C3=O)[N+](=O)[O-])N5CCOCC5	C22H21N3O5	FJVOYJMACHGURK-UHFFFAOYSA-N	InChI=1S/C22H21N3O5/c26-21-16-12-19(23-8-10-30-11-9-23)20(25(28)29)13-17(16)22(27)24(21)18-7-3-5-14-4-1-2-6-15(14)18/h3,5,7,12-13H,1-2,4,6,8-11H2		chebi:82851		lincs	LSM-36642;	;formula	C22H21N3O5
chebi:132321				S-choloyl-4'-phosphopantetheine		C35H61N2O11PS	748.907	UPYNKWYJRGJDLW-PVNVRVFMSA-N	choloyl-4'-phosphopantetheine	InChI=1S/C35H61N2O11PS/c1-20(6-9-29(42)50-15-14-36-28(41)11-13-37-32(44)31(43)33(2,3)19-48-49(45,46)47)23-7-8-24-30-25(18-27(40)35(23,24)5)34(4)12-10-22(38)16-21(34)17-26(30)39/h20-27,30-31,38-40,43H,6-19H2,1-5H3,(H,36,41)(H,37,44)(H2,45,46,47)/t20-,21+,22-,23-,24+,25+,26-,27+,30+,31+,34+,35-/m1/s1	S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholane-24-thioate	C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(SCCNC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)=O)C)[H])C)O)[H])C		chebi:132310		formula	C35H61N2O11PS
chebi:4474		chebi:618361		dezocine		dezocine	C16H23NO	InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15-,16+/m0/s1	dezocina	(5R,11S,13S)-13-amino-5-methyl-5,6,7,8,9,10,11,12-octahydro-5,11-methanobenzocyclodecen-3-ol	(-)-13beta-amino-5,6,7,8,9,10,11alpha,12-octahydro-5alpha-methyl-5,11-methanobenzocyclodecen-3-ol	VTMVHDZWSFQSQP-VBNZEHGJSA-N	245.35990	Dezocine	[H][C@@]12CCCCC[C@@](C)([C@H]1N)c1cc(O)ccc1C2	dezocinum				wikipedia	Dezocine;	;beilstein	3033759;	;kegg	C08010	D00838;	;formula	C16H23NO	245.35990;	;drugbank	DB01209;	;cas	53648-55-8;	;patent	DE2159324
chebi:115015				1-(2,3-dihydroindol-1-yl)-2-[[3-(methylthio)-1,2,4-thiadiazol-5-yl]thio]ethanone		CSC1=NSC(=N1)SCC(=O)N2CCC3=CC=CC=C32	323.461	C13H13N3OS3	InChI=1S/C13H13N3OS3/c1-18-12-14-13(20-15-12)19-8-11(17)16-7-6-9-4-2-3-5-10(9)16/h2-5H,6-8H2,1H3	AJJCISNFRLJCLL-UHFFFAOYSA-N				lincs	LSM-26477;	;formula	C13H13N3OS3
chebi:80470				7-Methyluric acid		InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)	Cn1c2c([nH]c1=O)[nH]c(=O)[nH]c2=O	182.13680	YHNNPKUFPWLTOP-UHFFFAOYSA-N	C6H6N4O3				cas	612-37-3;	;kegg	C16355;	;formula	C6H6N4O3
chebi:102873				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide		HBACCIGQRKGJSE-UODIDJSMSA-N	C28H43N3O4	C1CCN(CC1)CCC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	485.660	InChI=1S/C28H43N3O4/c32-21-26-25(29-27(33)13-16-30-14-5-2-6-15-30)10-9-24(35-26)20-28(34)31-17-11-23(12-18-31)19-22-7-3-1-4-8-22/h1,3-4,7-8,23-26,32H,2,5-6,9-21H2,(H,29,33)/t24-,25+,26-/m1/s1				lincs	LSM-14219;	;formula	C28H43N3O4
chebi:68988				oleuropein (dialdehyde form)		C17H20O6	C\\C=C(\\C=O)C(CC=O)CC(=O)OCCc1ccc(O)c(O)c1	320.33710	2-(3,4-Dihydroxyphenyl)ethyl (4E)-4-formyl-3-(2-oxoethyl)-4-hexenoate	InChI=1S/C17H20O6/c1-2-13(11-19)14(5-7-18)10-17(22)23-8-6-12-3-4-15(20)16(21)9-12/h2-4,7,9,11,14,20-21H,5-6,8,10H2,1H3/b13-2-	XLPXUPOZUYGVPD-SILLCRNTSA-N		chebi:33308	chebi:51688	chebi:38124		pmid	22014168;	;formula	C17H20O6
chebi:110666				2-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		483.601	C27H37N3O5	InChI=1S/C27H37N3O5/c1-19-14-30(15-21-9-7-6-8-10-21)20(2)17-35-24-13-22(28-26(31)18-33-4)11-12-23(24)27(32)29(3)16-25(19)34-5/h6-13,19-20,25H,14-18H2,1-5H3,(H,28,31)/t19-,20+,25-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3	RZEAXGTWPWCQSI-DFIYOIEZSA-N		chebi:24995		lincs	LSM-22111;	;formula	C27H37N3O5
chebi:82721				dalbavancin		dalbavancin B0	CN[C@@H]1c2ccc(O)c(Oc3cc(O)c(Cl)c(c3)[C@@H]3NC(=O)[C@@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3ccc(O)c(c3)-c3c(O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)cc(O)cc3[C@H](NC7=O)C(=O)NCCCN(C)C)c5O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)C(O)=O)cc4)NC1=O)c2	KGPGQDLTDHGEGT-SZUNQUCBSA-N	dalbavancin	1816.69200	InChI=1S/C88H100Cl2N10O28/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39/h15-24,28-36,38,51,60,64-76,78,87-88,91,101-105,107-112H,6-14,25-27,37H2,1-5H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121)/t51-,60-,64-,65-,66-,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+/m1/s1	BI 397	BI397	C88H100Cl2N10O28		chebi:24396	chebi:63436		wikipedia	Dalbavancin;	;kegg	D03640;	;formula	C88H100Cl2N10O28;	;cas	171500-79-1;	;pmid	24939490	25229925	25243251	24341387	23357293	25118105	24897082	22951648	25229923	25136251	25211361	24972854	23880168	24343828	23414746	25229924	24608916	25229922;	;reaxys	9839185
chebi:78145				fatty alcohol 30:0		438.81270	C30H62O	fatty alcohol 30:0	O[*]		chebi:24026		formula	C30H62O
chebi:48683				piperazinecarboxylic acid		piperazinecarboxylic acids		chebi:33575		formula	
chebi:132734				6-methylpretetramide(1-)		6-methylpretetramide	WBDQDVXPSGTJAV-UHFFFAOYSA-M	InChI=1S/C20H15NO6/c1-7-9-3-2-4-11(22)14(9)19(26)15-10(7)5-8-6-12(23)16(20(21)27)18(25)13(8)17(15)24/h2-6,22-26H,1H3,(H2,21,27)/p-1	C20H14NO6	364.082	C=12C(=CC3=CC(O)=C(C(=C3C1O)[O-])C(N)=O)C(=C4C=CC=C(C4=C2O)O)C		chebi:25333	chebi:29347		metacyc	CPD-19273;	;formula	C20H14NO6;	;pmid	18422316	19472250
chebi:121532				2-imino-8-methyl-5-oxo-1-(2-oxolanylmethyl)-N-(2-phenylethyl)-3-dipyrido[1,2-d:3',4'-f]pyrimidinecarboxamide		InChI=1S/C26H27N5O3/c1-17-9-10-22-29-24-21(26(33)30(22)15-17)14-20(23(27)31(24)16-19-8-5-13-34-19)25(32)28-12-11-18-6-3-2-4-7-18/h2-4,6-7,9-10,14-15,19,27H,5,8,11-13,16H2,1H3,(H,28,32)	IBKRZUNMEOCUIM-UHFFFAOYSA-N	457.525	CC1=CN2C(=NC3=C(C2=O)C=C(C(=N)N3CC4CCCO4)C(=O)NCCC5=CC=CC=C5)C=C1	C26H27N5O3				lincs	LSM-32975;	;formula	C26H27N5O3
chebi:124347				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		InChI=1S/C24H32N4O6S/c1-16-13-28(17(2)15-29)23(30)12-19-11-20(26-24(31)18-7-9-25-10-8-18)5-6-21(19)34-22(16)14-27(3)35(4,32)33/h5-11,16-17,22,29H,12-15H2,1-4H3,(H,26,31)/t16-,17-,22+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	BHBSJGZZHOSEPA-PNLZDCPESA-N	504.601	C24H32N4O6S		chebi:25529		lincs	LSM-35789;	;formula	C24H32N4O6S
chebi:133110				(3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate(1-)		371.513	LERFMBCTNMFXCT-KHOSGYARSA-M	C19H31O5S	17beta-hydroxy-5alpha-androstan-3alpha-yl sulfate	5alpha-androstan-3alpha,17beta-diol monosulfate	5alpha-androstan-3alpha,17beta-diol 3-monosulfate	5alpha-androstane-3alpha,17beta-diol 3-monosulfate	InChI=1S/C19H32O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-17,20H,3-11H2,1-2H3,(H,21,22,23)/p-1/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1	C1[C@@]2([C@@]([C@@]3([C@](C[C@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])O)C)[H])[H]		chebi:59696		formula	C19H31O5S
chebi:129015				1-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)C)[C@@H](C)CO	440.536	CUCZIJHOBJDKMN-PNLZDCPESA-N	InChI=1S/C24H32N4O4/c1-16-13-28(17(2)15-29)23(30)20-12-19(10-11-21(20)32-22(16)14-27(3)4)26-24(31)25-18-8-6-5-7-9-18/h5-12,16-17,22,29H,13-15H2,1-4H3,(H2,25,26,31)/t16-,17-,22+/m0/s1	C24H32N4O4				lincs	LSM-40567;	;formula	C24H32N4O4
chebi:127334				[(1R,2aR,8bR)-2-(benzenesulfonyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol		C1[C@H]2[C@H]([C@@H](N2S(=O)(=O)C3=CC=CC=C3)CO)C4=CC=CC=C4N1	InChI=1S/C17H18N2O3S/c20-11-16-17-13-8-4-5-9-14(13)18-10-15(17)19(16)23(21,22)12-6-2-1-3-7-12/h1-9,15-18,20H,10-11H2/t15-,16-,17+/m0/s1	C17H18N2O3S	LAXPPDRCOQDHEG-YESZJQIVSA-N	330.403				lincs	LSM-38893;	;formula	C17H18N2O3S
chebi:90739				BMS-453		C(=O)(C1=CC=C(C=C1)/C=C/C2=CC3=C(C(CC=C3C4=CC=CC=C4)(C)C)C=C2)O	BMS-189453	BMS189453	380.479	4-[(E)-2-(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)vinyl]benzoic acid	VUODRPPTYLBGFM-CMDGGOBGSA-N	BMS453	BMS 189453	BMS 453	C27H24O2	InChI=1S/C27H24O2/c1-27(2)17-16-23(21-6-4-3-5-7-21)24-18-20(12-15-25(24)27)9-8-19-10-13-22(14-11-19)26(28)29/h3-16,18H,17H2,1-2H3,(H,28,29)/b9-8+		chebi:22723		cas	166977-43-1;	;pmid	26469117	24720764	22423954;	;formula	C27H24O2;	;reaxys	24186643
chebi:27068				trans-abscisic alcohol		trans-abscisic acid alcohol		chebi:22145		
chebi:109911				N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide		JHVMXPAASGDEJW-YDIMBITNSA-N	C26H36N4O5S	InChI=1S/C26H36N4O5S/c1-18-14-30(19(2)16-31)36(33,34)25-10-9-21(22-12-27-17-28-13-22)11-23(25)35-24(18)15-29(3)26(32)20-7-5-4-6-8-20/h9-13,17-20,24,31H,4-8,14-16H2,1-3H3/t18-,19+,24-/m1/s1	516.655	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)C4CCCCC4)[C@@H](C)CO				lincs	LSM-21338;	;formula	C26H36N4O5S
chebi:38793		chebi:37074		pteroate		C14H11N6O3		chebi:38796		formula	C14H11N6O3
chebi:130436				(6R,7R,8S)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylphenyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		470.517	InChI=1S/C28H26N2O5/c1-17-3-2-4-20(11-17)18-5-7-19(8-6-18)27-22-13-29(14-26(32)30(22)23(27)15-31)28(33)21-9-10-24-25(12-21)35-16-34-24/h2-12,22-23,27,31H,13-16H2,1H3/t22-,23+,27+/m0/s1	C28H26N2O5	NFYAYVQEBGGXMC-QHWMMSMNSA-N	CC1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC6=C(C=C5)OCO6				lincs	LSM-41985;	;formula	C28H26N2O5
chebi:5093				Flindersiamine		InChI=1S/C14H11NO5/c1-16-11-7-3-4-18-14(7)15-10-8(11)5-9-12(13(10)17-2)20-6-19-9/h3-5H,6H2,1-2H3	IMJCEVWDXKCHOI-UHFFFAOYSA-N	Flindersiamine	C14H11NO5	COc1c2OCOc2cc2c(OC)c3ccoc3nc12	273.241				cas	522-06-5;	;kegg	C10678;	;knapsack	C00002161;	;formula	C14H11NO5
chebi:15648		chebi:10934	chebi:18599	chebi:259		(6aR,11aR)-3,9-dihydroxypterocarpan		256.25338	InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1	C15H12O4	(6aR,11aR)-3,9-dihydroxypterocarpan	(6aR-cis)-6a,11a-Dihydro-6H-benzofuro(3,2-c)(1)benzopyran-3,9-diol	(6aR,11aR)-6a,11a-dihydro-6H-benzo[4,5]furo[3,2-c]chromene-3,9-diol	ODMIEGVTNZNSLD-WFASDCNBSA-N	(6aR,11aR)-3,9-Dihydroxypterocarpan	[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1cc(O)ccc21	(6AR,11AR)-3,9-dihydroxypterocarpan		chebi:26377		cas	61135-91-9;	;kegg	C04271;	;formula	C15H12O4
chebi:52296				To-Pro-1		3-methyl-2-({1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}methyl)-1,3-benzothiazol-3-ium diiodide	645.38100	C24H29I2N3S	[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)C)c2ccccc12)c1sc2ccccc2[n+]1C	DPXHITFUCHFTKR-UHFFFAOYSA-L	4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]quinolinium diiodide	InChI=1S/C24H29N3S.2HI/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21;;/h5-8,10-14,16,18H,9,15,17H2,1-4H3;2*1H/q+2;;/p-2				formula	C24H29I2N3S
chebi:30641				hexacyanomolybdate(4-)		N#C[Mo-4](C#N)(C#N)(C#N)(C#N)C#N	DMKYKIOPCHJPPF-UHFFFAOYSA-N	hexacyanidomolybdate(4-)	252.04464	C6MoN6	hexacyanidomolybdate(II)	InChI=1S/6CN.Mo/c6*1-2;/q;;;;;;-4	[Mo(CN)6](4-)				gmelin	364683;	;molbase	321;	;formula	C6MoN6
chebi:109771				1-methyl-3-phenylpyrazino[1,2-a]benzimidazole		OZEPKGBSALEXRT-UHFFFAOYSA-N	C17H13N3	InChI=1S/C17H13N3/c1-12-17-19-14-9-5-6-10-16(14)20(17)11-15(18-12)13-7-3-2-4-8-13/h2-11H,1H3	CC1=NC(=CN2C1=NC3=CC=CC=C32)C4=CC=CC=C4	259.306				lincs	LSM-21199;	;formula	C17H13N3
chebi:97582				LSM-8961		IOQXCYVHGHXSII-MJUUVYJYSA-N	InChI=1S/C24H30N6O4/c1-28(2)23(33)20-17(12-31)19-11-29-18(8-7-16(22(29)32)14-9-25-13-26-10-14)21(20)30(19)24(34)27-15-5-3-4-6-15/h7-10,13,15,17,19-21,31H,3-6,11-12H2,1-2H3,(H,27,34)/t17-,19-,20+,21+/m0/s1	CN(C)C(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CN=CN=C4)[C@H]1N2C(=O)NC5CCCC5)CO	C24H30N6O4	466.534		chebi:46770		lincs	LSM-8961;	;formula	C24H30N6O4
chebi:45260		chebi:45258	chebi:33139		4-iodopyrazole		LLNQWPTUJJYTTE-UHFFFAOYSA-N	4-IODOPYRAZOLE	InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)	Ic1cn[nH]c1	4-iodo-1H-pyrazole	193.97387	C3H3IN2				cas	3469-69-0;	;pdbechem	PYZ;	;formula	193.97387	C3H3IN2;	;gmelin	278302;	;beilstein	106756;	;drugbank	DB02721
chebi:114959				2-(4-chlorophenyl)-4-[3-(2-furanyl)prop-2-enylidene]-5-oxazolone		BFUPUTNYJMGQRD-UHFFFAOYSA-N	C1=COC(=C1)C=CC=C2C(=O)OC(=N2)C3=CC=C(C=C3)Cl	C16H10ClNO3	InChI=1S/C16H10ClNO3/c17-12-8-6-11(7-9-12)15-18-14(16(19)21-15)5-1-3-13-4-2-10-20-13/h1-10H	299.709				lincs	LSM-26421;	;formula	C16H10ClNO3
chebi:101170				N-[(2S,3R,6R)-6-[2-(4-cyclohexyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-methoxybenzenesulfonamide		478.607	HBWIVVUPODMQBV-WOIUINJBSA-N	InChI=1S/C23H34N4O5S/c1-31-21-9-5-6-10-23(21)33(29,30)25-19-12-11-18(32-22(19)16-28)13-14-27-15-20(24-26-27)17-7-3-2-4-8-17/h5-6,9-10,15,17-19,22,25,28H,2-4,7-8,11-14,16H2,1H3/t18-,19-,22-/m1/s1	COC1=CC=CC=C1S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCN3C=C(N=N3)C4CCCCC4	C23H34N4O5S				lincs	LSM-12539;	;formula	C23H34N4O5S
chebi:74170				N-tetradecanoyl-15-methylhexadecasphinganine		CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C	N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tetradecanamide	InChI=1S/C31H63NO3/c1-4-5-6-7-8-9-10-14-17-20-23-26-31(35)32-29(27-33)30(34)25-22-19-16-13-11-12-15-18-21-24-28(2)3/h28-30,33-34H,4-27H2,1-3H3,(H,32,35)/t29-,30+/m0/s1	BQNPSIOYULQLBJ-XZWHSSHBSA-N	C31H63NO3	497.83680		chebi:70845		formula	C31H63NO3
chebi:31956				PD116740		ZJSLMQLVFYXGOW-UYAOXDASSA-N	C20H16O7	InChI=1S/C20H16O7/c1-27-12-4-2-3-9-14(12)19(25)16-15(17(9)23)13-10(18(24)20(16)26)5-8(7-21)6-11(13)22/h2-6,18,20-22,24,26H,7H2,1H3/t18-,20-/m1/s1	368.338	COc1cccc2C(=O)C3=C([C@@H](O)[C@H](O)c4cc(CO)cc(O)c34)C(=O)c12	PD116740		chebi:25830		kegg	C12401;	;formula	C20H16O7
chebi:10130				Zygadenine		493.634	Zygadenine	InChI=1S/C27H43NO7/c1-13-4-7-18-24(3,32)20-14(12-28(18)11-13)15-10-25-17(26(15,33)22(31)21(20)30)6-5-16-23(25,2)9-8-19(29)27(16,34)35-25/h13-22,29-34H,4-12H2,1-3H3/t13-,14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-/m0/s1	C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@@]45O[C@@]6(O)[C@@H](CC[C@H]4[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O)[C@]5(C)CC[C@@H]6O	NPNDUIMQBJIGQS-IDFKWMMPSA-N	C27H43NO7				cas	545-45-9;	;kegg	C10831;	;knapsack	C00002272;	;formula	C27H43NO7
chebi:110992				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C30H45N3O6S	InChI=1S/C30H45N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h6-8,12-15,17,22-24,29,31,34H,9-11,16,18-21H2,1-5H3/t22-,23-,24+,29-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	575.762	OJAAEAMCTGSNOQ-OODISRMCSA-N		chebi:24995		lincs	LSM-22436;	;formula	C30H45N3O6S
chebi:72324				alogliptin benzoate		(3R)-1-[3-(2-cyanobenzyl)-1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]piperidin-3-aminium benzoate	6-((3R)-3-aminopiperidin-1-yl)-1-(2-cyanobenzyl)-3-methylpyrimidin-2,4(1H,3H)-dione monobenzoate	OC(=O)c1ccccc1.Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O	alogliptin monobenzoate	2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile benzoate	461.51300	C18H21N5O2.C7H6O2	InChI=1S/C18H21N5O2.C7H6O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19;8-7(9)6-4-2-1-3-5-6/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3;1-5H,(H,8,9)/t15-;/m1./s1	SYR-322	C25H27N5O4	Nesina	KEJICOXJTRHYAK-XFULWGLBSA-N	SYR 322				wikipedia	Alogliptin;	;kegg	D06553;	;formula	C25H27N5O4	C18H21N5O2.C7H6O2;	;cas	850649-62-6;	;patent	EP1586571	WO2010109468	WO2011141903	EP1970063	US2007066635;	;pmid	19455266	22512582	19427871	22296609	21431099	20883057	18499100	21233588;	;reaxys	12413070
chebi:107907				N-[1-[(2-bromophenyl)methyl]-2-oxo-3-pyridinyl]butanamide		InChI=1S/C16H17BrN2O2/c1-2-6-15(20)18-14-9-5-10-19(16(14)21)11-12-7-3-4-8-13(12)17/h3-5,7-10H,2,6,11H2,1H3,(H,18,20)	349.223	BPFUGBZZHVRKKK-UHFFFAOYSA-N	CCCC(=O)NC1=CC=CN(C1=O)CC2=CC=CC=C2Br	C16H17BrN2O2				lincs	LSM-19284;	;formula	C16H17BrN2O2
chebi:17740		chebi:11523		3-oxoalanine		2-amino-3-oxopropanoic acid	C-formylglycine	XMTCKNXTTXDPJX-UHFFFAOYSA-N	C3H5NO3	[H]C(=O)C(N)C(O)=O	FGly	InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)	103.07674	alpha-formylglycine	C(alpha)-formylglycine	3-oxoalanine		chebi:83925		beilstein	4366399;	;formula	C3H5NO3
chebi:2487				Adiantifoline		UEKRHVIBSZVFQN-KYJUHHDHSA-N	726.856	C42H50N2O9	InChI=1S/C42H50N2O9/c1-43-13-11-23-17-32(45-3)34(47-5)20-27(23)29(43)16-25-19-33(46-4)36(49-7)22-31(25)53-37-18-24-15-30-38-26(12-14-44(30)2)40(50-8)42(52-10)41(51-9)39(38)28(24)21-35(37)48-6/h17-22,29-30H,11-16H2,1-10H3/t29-,30-/m0/s1	Adiantifoline	COc1cc(C[C@@H]2N(C)CCc3cc(OC)c(OC)cc23)c(Oc2cc3C[C@@H]4N(C)CCc5c(OC)c(OC)c(OC)c(-c3cc2OC)c45)cc1OC				cas	20823-96-5;	;kegg	C09323;	;knapsack	C00001791;	;formula	C42H50N2O9
chebi:111479				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		466.574	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	InChI=1S/C26H34N4O4/c1-17-13-30(18(2)16-31)26(33)22-12-21(28-25(32)20-4-5-20)6-7-23(22)34-24(17)15-29(3)14-19-8-10-27-11-9-19/h6-12,17-18,20,24,31H,4-5,13-16H2,1-3H3,(H,28,32)/t17-,18+,24-/m0/s1	QDSHHCHLIAQNJH-RHGYRFJNSA-N	C26H34N4O4				lincs	LSM-22935;	;formula	C26H34N4O4
chebi:57391				phytanoyl-CoA(4-)		3,7,11,15-tetramethylhexadecanoyl-CoA	CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	NRJQGHHZMSOUEN-ZJGVPSKGSA-J	1058.01700	C41H70N7O17P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,7,11,15-tetramethylhexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}	InChI=1S/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/t27?,28?,29?,30-,34-,35-,36+,40-/m1/s1		chebi:84948	chebi:83968	chebi:68458		formula	C41H70N7O17P3S
chebi:120696				[[2-[[4-(4-bromophenyl)-2-thiazolyl]amino]-2-oxoethyl]thio]methanethioic acid O-ethyl ester		InChI=1S/C14H13BrN2O2S3/c1-2-19-14(20)22-8-12(18)17-13-16-11(7-21-13)9-3-5-10(15)6-4-9/h3-7H,2,8H2,1H3,(H,16,17,18)	CCOC(=S)SCC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)Br	UTAPERXSJDJQRV-UHFFFAOYSA-N	C14H13BrN2O2S3	417.368				lincs	LSM-32138;	;formula	C14H13BrN2O2S3
chebi:80005				Kni 102		595.68650	InChI=1S/C31H41N5O7/c1-31(2,3)35-28(40)24-15-10-16-36(24)29(41)26(38)22(17-20-11-6-4-7-12-20)33-27(39)23(18-25(32)37)34-30(42)43-19-21-13-8-5-9-14-21/h4-9,11-14,22-24,26,38H,10,15-19H2,1-3H3,(H2,32,37)(H,33,39)(H,34,42)(H,35,40)/t22-,23-,24-,26-/m0/s1	XCVUOCMQYKSJJR-IGRGDXOOSA-N	C31H41N5O7	CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1		chebi:16670		cas	139694-65-8;	;kegg	C15654;	;formula	C31H41N5O7
chebi:129501				(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		395.496	DVBSRULSALQOGV-FSSWDIPSSA-N	CCCNC(=O)N1C[C@@H]2[C@@H]([C@@H](N2CC3=CC(=CC=C3)OC)CO)C4=CC=CC=C41	InChI=1S/C23H29N3O3/c1-3-11-24-23(28)26-14-20-22(18-9-4-5-10-19(18)26)21(15-27)25(20)13-16-7-6-8-17(12-16)29-2/h4-10,12,20-22,27H,3,11,13-15H2,1-2H3,(H,24,28)/t20-,21+,22+/m1/s1	C23H29N3O3				lincs	LSM-41052;	;formula	C23H29N3O3
chebi:104145				methyl 2-[2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]indol-1-yl]acetate		LRTXUKRRTLYVBH-UHFFFAOYSA-N	CC1=C(C2=CC=CC=C2N1CC(=O)OC)C=CC3=CC=[N+](C=C3)C	321.394	InChI=1S/C20H21N2O2/c1-15-17(9-8-16-10-12-21(2)13-11-16)18-6-4-5-7-19(18)22(15)14-20(23)24-3/h4-13H,14H2,1-3H3/q+1	C20H21N2O2		chebi:46874		lincs	LSM-15504;	;formula	C20H21N2O2
chebi:92476				N-(4-methyl-2-thiazolyl)-2-[(6-phenyl-3-pyridazinyl)thio]acetamide		CC1=CSC(=N1)NC(=O)CSC2=NN=C(C=C2)C3=CC=CC=C3	C16H14N4OS2	342.441	InChI=1S/C16H14N4OS2/c1-11-9-23-16(17-11)18-14(21)10-22-15-8-7-13(19-20-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,18,21)	WJRWSLORVIHRNX-UHFFFAOYSA-N				lincs	LSM-2593;	;formula	C16H14N4OS2
chebi:101266				N-[(2S,3S,6R)-6-(2-anilino-2-oxoethyl)-2-(hydroxymethyl)-3-oxanyl]cyclopropanecarboxamide		C18H24N2O4	332.395	SOYBDXBXTZOLGY-OWCLPIDISA-N	InChI=1S/C18H24N2O4/c21-11-16-15(20-18(23)12-6-7-12)9-8-14(24-16)10-17(22)19-13-4-2-1-3-5-13/h1-5,12,14-16,21H,6-11H2,(H,19,22)(H,20,23)/t14-,15+,16-/m1/s1	C1C[C@@H]([C@H](O[C@H]1CC(=O)NC2=CC=CC=C2)CO)NC(=O)C3CC3				lincs	LSM-12633;	;formula	C18H24N2O4
chebi:44158		chebi:44157	chebi:30988		1-aminocyclopropylphosphonate(1-)		1-aminocyclopropanephosphonate	1-AMINOCYCLOPROPYLPHOSPHONATE	InChI=1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p-1	WKCJTSHOKDLADL-UHFFFAOYSA-M	136.06638	hydrogen 1-aminocyclopropylphosphonate	NC1(CC1)P(O)([O-])=O	C3H7NO3P				cas	108168-60-1;	;pdbechem	MLP;	;formula	136.06638	C3H7NO3P
chebi:94040				LSM-4638		352.815	InChI=1S/C20H17ClN2O2/c21-14-10-15(22-11-6-2-1-3-7-11)16-17-18(14)23-25-20(17)13-9-5-4-8-12(13)19(16)24/h4-5,8-11,22H,1-3,6-7H2	NAZTWGOQPYAEMF-UHFFFAOYSA-N	C1CCC(CC1)NC2=C3C4=C(C5=CC=CC=C5C3=O)ON=C4C(=C2)Cl	C20H17ClN2O2				lincs	LSM-4638;	;formula	C20H17ClN2O2
chebi:85595				N-icosadienoylsphingosine-1-phosphocholine		N-(icosadienoyl)-sphing-4-enine-1-phosphocholine	755.1027	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C43H83N2O6P	icosadienoyl sphingomyelin	SM (d18:1/20:2)		chebi:17636		formula	C43H83N2O6P
chebi:79226				3-[(3aS,4S,7aS)-1,5-dioxo-octahydroinden-4-yl]propanoic acid		C12H16O4	InChI=1S/C12H16O4/c13-10-4-1-7-8(10)2-5-11(14)9(7)3-6-12(15)16/h7-9H,1-6H2,(H,15,16)/t7-,8+,9+/m1/s1	OC(=O)CC[C@H]1[C@@H]2CCC(=O)[C@H]2CCC1=O	ZQAUIEVSJAPKIH-VGMNWLOBSA-N	224.25300		chebi:46640	chebi:35951		metacyc	CPD-13711;	;formula	C12H16O4
chebi:74597				Ins-1-P-Cer-C		C12H22NO13PR2	O[C@H]([*])[C@@H](O)[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C(O)[*]		chebi:60245		formula	C12H22NO13PR2
chebi:58997				(Z)-azobenzene		cis-azobenzene	InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13-	(Z)-azobisbenzene	C12H10N2	DMLAVOWQYNRWNQ-YPKPFQOOSA-N	(Z)-azodibenzene	182.22120	(Z)-azobenzol	(Z)-diphenyldiazene	c1ccc(cc1)\\N=N/c1ccccc1		chebi:190358		beilstein	956888;	;gmelin	51292;	;formula	C12H10N2
chebi:116660				(2R)-2-[(4R,5R)-8-(3-methoxyprop-1-ynyl)-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C25H33N3O5S/c1-19-15-28(20(2)18-29)34(30,31)25-11-10-21(8-7-13-32-4)14-23(25)33-24(19)17-27(3)16-22-9-5-6-12-26-22/h5-6,9-12,14,19-20,24,29H,13,15-18H2,1-4H3/t19-,20-,24+/m1/s1	487.614	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@H]1CN(C)CC3=CC=CC=N3)[C@H](C)CO	XQGYHBQFJUCHTM-REHUZNOOSA-N	C25H33N3O5S				lincs	LSM-28115;	;formula	C25H33N3O5S
chebi:107878				3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-[(2-methyl-1-piperidinyl)methyl]-1-benzopyran-4-one		IINMZGISHVSUFF-UHFFFAOYSA-N	C25H29NO5	423.502	InChI=1S/C25H29NO5/c1-15-7-5-6-12-26(15)14-19-20(27)10-9-18-24(28)23(16(2)31-25(18)19)17-8-11-21(29-3)22(13-17)30-4/h8-11,13,15,27H,5-7,12,14H2,1-4H3	CC1CCCCN1CC2=C(C=CC3=C2OC(=C(C3=O)C4=CC(=C(C=C4)OC)OC)C)O		chebi:38756		lincs	LSM-19255;	;formula	C25H29NO5
chebi:51022				1,3-dihydro-2H-imidazol-2-one		O=c1[nH]cc[nH]1	4-imidazolin-2-one	InChI=1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)	C3H4N2O	AICIYIDUYNFPRY-UHFFFAOYSA-N	1,3-dihydro-2H-imidazol-2-one	84.07674				beilstein	105774;	;cas	5918-93-4;	;formula	C3H4N2O
chebi:73289				ICI 118551		277.40180	C17H27NO2	VFIDUCMKNJIJTO-BBRMVZONSA-N	CC(C)N[C@@H](C)[C@@H](O)COc1ccc(C)c2CCCc12	InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3/t13-,16-/m0/s1	(2R,3S)-3-(isopropylamino)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]butan-2-ol		chebi:35618	chebi:35681		wikipedia	ICI-118\,551;	;patent	WO2008075104;	;pmid	23597562;	;formula	C17H27NO2;	;reaxys	18386360
chebi:109391				2-[[(1-propan-2-yl-2-benzimidazolyl)amino]methyl]-6-prop-2-enylphenol		321.417	C20H23N3O	CC(C)N1C2=CC=CC=C2N=C1NCC3=CC=CC(=C3O)CC=C	InChI=1S/C20H23N3O/c1-4-8-15-9-7-10-16(19(15)24)13-21-20-22-17-11-5-6-12-18(17)23(20)14(2)3/h4-7,9-12,14,24H,1,8,13H2,2-3H3,(H,21,22)	KVSQJRLYXTVULX-UHFFFAOYSA-N				lincs	LSM-20789;	;formula	C20H23N3O
chebi:117459				2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC	C26H33N3O6	483.558	UPMRBEOCYVNRMT-INZVZTLUSA-N	InChI=1S/C26H33N3O6/c1-29(2)14-25(32)28-17-6-9-22-20(10-17)21-11-19(34-23(15-30)26(21)35-22)12-24(31)27-13-16-4-7-18(33-3)8-5-16/h4-10,19,21,23,26,30H,11-15H2,1-3H3,(H,27,31)(H,28,32)/t19-,21-,23-,26+/m1/s1		chebi:22475		lincs	LSM-28908;	;formula	C26H33N3O6
chebi:53468				salicylanilides				chebi:13248	chebi:32114		
chebi:128857				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		UVSCGJDGVAXROK-JCLAXVLHSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	InChI=1S/C37H55N3O6/c1-26-22-40(27(2)25-41)37(43)33-21-31(38-36(42)30-12-7-6-8-13-30)16-19-34(33)46-28(3)11-9-10-20-45-35(26)24-39(4)23-29-14-17-32(44-5)18-15-29/h14-19,21,26-28,30,35,41H,6-13,20,22-25H2,1-5H3,(H,38,42)/t26-,27+,28+,35-/m1/s1	C37H55N3O6	637.851		chebi:24995		lincs	LSM-40409;	;formula	C37H55N3O6
chebi:16342		chebi:21214	chebi:6170	chebi:13063		L-5-carboxymethylhydantoin		158.11222	OC(=O)C[C@@H]1NC(=O)NC1=O	L-5-Carboxymethylhydantoin	[(4S)-2,5-dioxoimidazolidin-4-yl]acetic acid	DQQLZADYSWBCOX-REOHCLBHSA-N	C5H6N2O4	InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/t2-/m0/s1				kegg	C03703;	;formula	C5H6N2O4
chebi:85864				sphingomyelin 44:5		C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	C9H19N2O6PR2	sphingomyelin(44:5)	SM 44:5	SM(44:5)		chebi:64583		formula	C9H19N2O6PR2
chebi:115849				N-[(4R,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CNRVBXYBTSVRFK-STXHMFSFSA-N	C22H33N3O5	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C	InChI=1S/C22H33N3O5/c1-7-21(27)23-17-8-9-19-18(10-17)22(28)24(5)12-20(29-6)14(2)11-25(16(4)26)15(3)13-30-19/h8-10,14-15,20H,7,11-13H2,1-6H3,(H,23,27)/t14-,15-,20-/m1/s1	419.515		chebi:24995		lincs	LSM-27306;	;formula	C22H33N3O5
chebi:98414				methyl 2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate		429.486	InChI=1S/C19H27NO8S/c1-25-16-5-3-4-6-18(16)29(23,24)20-10-13(21)11-27-12-17-15(20)8-7-14(28-17)9-19(22)26-2/h3-6,13-15,17,21H,7-12H2,1-2H3/t13-,14+,15-,17+/m0/s1	WAKYUTRBASZCGN-QSJFSLAZSA-N	C19H27NO8S	COC1=CC=CC=C1S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)OC)O		chebi:35358		lincs	LSM-9793;	;formula	C19H27NO8S
chebi:128181				N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		C32H46FN3O6S	InChI=1S/C32H46FN3O6S/c1-22-18-36(23(2)21-37)32(38)29-17-27(34-43(39,40)28-13-10-26(33)11-14-28)12-15-30(29)42-24(3)7-5-6-16-41-31(22)20-35(4)19-25-8-9-25/h10-15,17,22-25,31,34,37H,5-9,16,18-21H2,1-4H3/t22-,23+,24-,31-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4CC4	619.790	RTHCXGNRZPZERE-UMLQYNHOSA-N		chebi:24995		lincs	LSM-39736;	;formula	C32H46FN3O6S
chebi:99799				2-fluoro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)OC[C@@H]1C)C)OC)C	C27H36FN3O4	InChI=1S/C27H36FN3O4/c1-6-13-31-15-18(2)25(34-5)16-30(4)27(33)22-12-11-20(14-24(22)35-17-19(31)3)29-26(32)21-9-7-8-10-23(21)28/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H,29,32)/t18-,19-,25+/m0/s1	HGUJNTNFLCOWHI-XHNVNVPESA-N	485.592		chebi:24995		lincs	LSM-11178;	;formula	C27H36FN3O4
chebi:49051				5,7-dihydro-1H-purine-2,6,8(9H)-trione		C5H4N4O3	KLMXEVHMXUCFEP-UHFFFAOYSA-N	InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1H,(H3,6,7,8,9,10,11,12)	5,7-dihydro-1H-purine-2,6,8(9H)-trione	O=C1NC2C(=O)NC(=O)N=C2N1	168.11042		chebi:27226		formula	C5H4N4O3
chebi:6674				malvidin		3',5'-Dimethoxy-3,4',5,7-tetrahydroxyflavylium acid anion	InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1	COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O	KZMACGJDUUWFCH-UHFFFAOYSA-O	Malvidin	3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenium	C17H15O7	331.29680		chebi:16366		wikipedia	Malvidin;	;cas	10463-84-0;	;kegg	C08716;	;formula	C17H15O7;	;lipid_maps_instance	LMPK12010004;	;beilstein	1691742;	;metacyc	CPD-15051;	;reaxys	1691742;	;knapsack	C00020647;	;pmid	23755222
chebi:69756				1-O-benzoyl-1-deacetyl-9'-deacetoxymekongensine		InChI=1S/C48H51NO18/c1-25-20-21-33-32(19-14-22-49-33)44(57)60-23-45(6)34-35(61-27(3)51)39(63-29(5)53)47(24-59-26(2)50)40(66-43(56)31-17-12-9-13-18-31)36(62-28(4)52)38(65-41(25)54)46(7,58)48(47,67-45)37(34)64-42(55)30-15-10-8-11-16-30/h8-19,22,25,34-40,58H,20-21,23-24H2,1-7H3/t25-,34+,35+,36-,37+,38-,39+,40-,45-,46-,47-,48-/m0/s1	[H][C@]12OC(=O)[C@@H](C)CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(=O)c5ccccc5)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]1OC(C)=O)[C@@]2(C)O	(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-19,22,23-Triacetoxy-21-(acetoxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0[1,21].0[3,24].0[7,12]]hexacosa-7, 9,11-triene-20,25-diyl dibenzoate	929.91440	CAEARXJBKWWZOC-VWBQBHFSSA-N	C48H51NO18		chebi:37668		pmid	21634414;	;formula	C48H51NO18
chebi:108349				2-methyl-5-(3-thiophenyl)-3,5-dihydropyrazolo[1,5-c]quinazoline		CC1=CC2=C3C=CC=CC3=NC(N2N1)C4=CSC=C4	InChI=1S/C15H13N3S/c1-10-8-14-12-4-2-3-5-13(12)16-15(18(14)17-10)11-6-7-19-9-11/h2-9,15,17H,1H3	C15H13N3S	267.350	HCSYVMBMTRRHFD-UHFFFAOYSA-N				lincs	LSM-19725;	;formula	C15H13N3S
chebi:119422				LSM-30871		C29H33FN2O5S	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	540.648	MCHUCWXKRNBTOC-UMQWNRPGSA-N	InChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-37-28(20)17-31(3)38(35,36)24-14-12-23(30)13-15-24/h4-15,20-21,28,33H,16-19H2,1-3H3/t20-,21-,28-/m1/s1		chebi:35358		lincs	LSM-30871;	;formula	C29H33FN2O5S
chebi:9786				Tylophorine		C24H27NO4	Tylophorine	InChI=1S/C24H27NO4/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2/h9-12,14H,5-8,13H2,1-4H3/t14-/m0/s1	COc1cc2c3C[C@@H]4CCCN4Cc3c3cc(OC)c(OC)cc3c2cc1OC	SSEUDFYBEOIWGF-AWEZNQCLSA-N	393.476				cas	482-20-2;	;kegg	C10623;	;knapsack	C00002367;	;formula	C24H27NO4
chebi:114042				2-(dimethylamino)-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		BYBGYSIHVXXZCT-CNNODRBYSA-N	C24H37N3O5S	479.635	InChI=1S/C24H37N3O5S/c1-7-8-9-10-20-11-12-23-21(13-20)32-22(15-26(6)24(29)16-25(4)5)18(2)14-27(19(3)17-28)33(23,30)31/h11-13,18-19,22,28H,7-8,14-17H2,1-6H3/t18-,19-,22+/m0/s1	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)CN(C)C)C)[C@@H](C)CO				lincs	LSM-25474;	;formula	C24H37N3O5S
chebi:75166				5'-d[CGAGCTGCCTTCAGTCG]-3'		Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O	5'-CpGpApGpCpTpGpCpCpTpTpCpApGpTpCpG-3'	InChI=1S/C164H209N61O102P16/c1-64-34-215(161(243)205-141(64)228)115-24-75(318-335(261,262)283-42-89-74(23-114(299-89)214-16-10-107(170)194-160(214)242)317-333(257,258)290-49-96-79(28-119(306-96)219-57-182-125-132(171)178-55-180-134(125)219)322-341(273,274)294-54-101-84(33-124(311-101)225-63-188-131-140(225)199-154(177)204-149(131)236)326-340(271,272)289-48-95-76(25-116(305-95)216-35-65(2)142(229)206-162(216)244)319-334(259,260)282-40-87-70(19-110(297-87)210-12-6-103(166)190-156(210)238)313-328(247,248)279-39-86-68(227)17-108(296-86)221-59-184-127-136(221)195-150(173)200-145(127)232)94(304-115)47-288-336(263,264)320-77-26-117(217-36-66(3)143(230)207-163(217)245)302-92(77)45-286-331(253,254)315-72-21-112(212-14-8-105(168)192-158(212)240)298-88(72)41-281-330(251,252)314-71-20-111(211-13-7-104(167)191-157(211)239)300-90(71)43-284-338(267,268)324-82-31-122(223-61-186-129-138(223)197-152(175)202-147(129)234)309-99(82)52-292-337(265,266)321-78-27-118(218-37-67(4)144(231)208-164(218)246)303-93(78)46-287-332(255,256)316-73-22-113(213-15-9-106(169)193-159(213)241)301-91(73)44-285-339(269,270)325-83-32-123(224-62-187-130-139(224)198-153(176)203-148(130)235)310-100(83)53-293-342(275,276)323-80-29-120(220-58-183-126-133(172)179-56-181-135(126)220)307-97(80)50-291-343(277,278)327-81-30-121(222-60-185-128-137(222)196-151(174)201-146(128)233)308-98(81)51-280-329(249,250)312-69-18-109(295-85(69)38-226)209-11-5-102(165)189-155(209)237/h5-16,34-37,55-63,68-101,108-124,226-227H,17-33,38-54H2,1-4H3,(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H2,165,189,237)(H2,166,190,238)(H2,167,191,239)(H2,168,192,240)(H2,169,193,241)(H2,170,194,242)(H2,171,178,180)(H2,172,179,181)(H,205,228,243)(H,206,229,244)(H,207,230,245)(H,208,231,246)(H3,173,195,200,232)(H3,174,196,201,233)(H3,175,197,202,234)(H3,176,198,203,235)(H3,177,199,204,236)/t68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+/m0/s1	5162.34200	C164H209N61O102P16	PRADPAIMCYJCLO-WJEGNSKHSA-N				pmid	12680766	18028946;	;formula	C164H209N61O102P16
chebi:114326				3-[2-(4-methylphenoxy)ethyl]-1,3-benzothiazol-2-one		C16H15NO2S	CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3SC2=O	InChI=1S/C16H15NO2S/c1-12-6-8-13(9-7-12)19-11-10-17-14-4-2-3-5-15(14)20-16(17)18/h2-9H,10-11H2,1H3	285.362	HQLCSJRJXQSRID-UHFFFAOYSA-N				lincs	LSM-25786;	;formula	C16H15NO2S
chebi:87734				12alpha-hydroxy-3-oxo-5beta-cholan-24-oate		WMUMZOAFCDOTRW-OVEHVULHSA-M	12alpha-hydroxy-3-oxo-5beta-cholan-24-oate	C24H37O4	(5beta,12alpha)-12-hydroxy-3-oxocholan-24-oate	389.549	C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(CC(C1)=O)[H])[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)O)[H])C	3-oxodeoxycholate	InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,17+,18-,19+,20+,21+,23+,24-/m1/s1		chebi:36235		pmid	26192599;	;formula	C24H37O4
chebi:4704				Dothistromin		Dothistromin	C18H12O9	372.283	O[C@H]1C[C@]2(O)[C@H](O1)Oc1cc3C(=O)c4c(O)ccc(O)c4C(=O)c3c(O)c21	FBPGRTYADYGYRG-AHBCHLHISA-N	InChI=1S/C18H12O9/c19-6-1-2-7(20)12-11(6)14(22)5-3-8-13(16(24)10(5)15(12)23)18(25)4-9(21)27-17(18)26-8/h1-3,9,17,19-21,24-25H,4H2/t9-,17+,18-/m1/s1		chebi:22580		cas	31456-72-1;	;kegg	C10334;	;knapsack	C00002817;	;formula	C18H12O9
chebi:112511				1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea		IQZUEXURVFCKFC-LLGFUMIMSA-N	526.553	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@@H](C)CO	InChI=1S/C24H33F3N6O4/c1-16-12-32(17(2)14-34)22(35)8-5-9-33-20(11-28-30-33)15-37-21(16)13-31(3)23(36)29-19-7-4-6-18(10-19)24(25,26)27/h4,6-7,10-11,16-17,21,34H,5,8-9,12-15H2,1-3H3,(H,29,36)/t16-,17+,21-/m1/s1	C24H33F3N6O4		chebi:24995		lincs	LSM-23921;	;formula	C24H33F3N6O4
chebi:28296		chebi:6229	chebi:12335	chebi:21310		L-alpha-glutamyl phosphate		(4S)-4-amino-5-oxo-5-(phosphonooxy)pentanoic acid	alpha-L-Glutamyl phosphate	L-Glutamyl 1-phosphate	227.10920	InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/t3-/m0/s1	N[C@@H](CCC(O)=O)C(=O)OP(O)(O)=O	YHMNHCAJNORJNE-VKHMYHEASA-N	L-glutam-1-yl dihydrogen phosphate	C5H10NO7P	L-alpha-glutamyl dihydrogen phosphate		chebi:50163		kegg	C05765;	;formula	227.10920	C5H10NO7P
chebi:66825				orbiculin D		(3R,5S,5aS,6S,9R,9aS,10R)-6-(acetyloxy)-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine-5,10-diyl difuran-3-carboxylate	C27H32O9	PYVZLPAEJQAONU-ZNUYPWKISA-N	500.53760	[H][C@]12C[C@H](OC(=O)c3ccoc3)[C@]3(C)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(C)=O	InChI=1S/C27H32O9/c1-15-6-7-20(33-16(2)28)26(5)21(34-23(29)17-8-10-31-13-17)12-19-22(27(15,26)36-25(19,3)4)35-24(30)18-9-11-32-14-18/h8-11,13-15,19-22H,6-7,12H2,1-5H3/t15-,19-,20+,21+,22-,26+,27-/m1/s1	1beta-acetoxy-6alpha,9alpha-di(3-furoyloxy)-dihydro-beta-agarofuran		chebi:47622	chebi:37407		reaxys	8366521;	;formula	C27H32O9;	;pmid	10346948
chebi:77878				beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc(1->3)-beta-D-Gal-(1->4)-D-Glc		lacdiNAc fucopentaose	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc(1->3)-beta-D-Galp-(1->4)-D-Glcp	InChI=1S/C34H58N2O25/c1-8-17(43)21(47)24(50)33(53-8)60-28-16(36-10(3)42)32(57-14(7-40)27(28)59-31-15(35-9(2)41)20(46)18(44)11(4-37)55-31)61-29-19(45)12(5-38)56-34(25(29)51)58-26-13(6-39)54-30(52)23(49)22(26)48/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22+,23+,24-,25+,26+,27+,28+,29-,30?,31-,32-,33-,34-/m0/s1	LDNFP	C34H58N2O25	N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	UQYIBXYSFSUNBA-LBIKYFKZSA-N	894.82270				pmid	23542315;	;formula	C34H58N2O25
chebi:90030				PS(16:0/20:3(8Z,11Z,14Z))		PSer(16:0/20:3n6)	Phosphatidylserine(36:3)	PS(16:0/20:3)	PS(36:3)	PS(16:0/20:3n6)	PSer(36:3)	Phosphatidylserine(16:0/20:3)	InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,38-39H,3-10,12,14-16,19,21,23-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11-,18-17-,22-20-/t38-,39+/m1/s1	[H][C@](COP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(=O)O)(C(O)=O)N	PSer(16:0/20:3w6)	PS(16:0/20:3w6)	786.029	PSer(16:0/20:3)	AURXVWGKRCWXBT-BDVHGAHCSA-N	C42H76NO10P	(2S)-2-amino-3-({[(2R)-3-(hexadecanoyloxy)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid	Phosphatidylserine(16:0/20:3w6)	1-Palmitoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoserine	1-Palmitoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoserine	Phosphatidylserine(16:0/20:3n6)		chebi:18303		hmdb	HMDB12360;	;pmid	20671299;	;formula	C42H76NO10P
chebi:105838				N-[3-[[diethylamino(sulfanylidene)methyl]thio]-1-oxopropyl]carbamic acid (4-tert-butylphenyl) ester		396.570	InChI=1S/C19H28N2O3S2/c1-6-21(7-2)18(25)26-13-12-16(22)20-17(23)24-15-10-8-14(9-11-15)19(3,4)5/h8-11H,6-7,12-13H2,1-5H3,(H,20,22,23)	C19H28N2O3S2	FCQGKXQHOMXLGE-UHFFFAOYSA-N	CCN(CC)C(=S)SCCC(=O)NC(=O)OC1=CC=C(C=C1)C(C)(C)C				lincs	LSM-17199;	;formula	C19H28N2O3S2
chebi:114768				3-(3,4-dimethoxyphenyl)-7-(2-oxopropoxy)-1-benzopyran-2-one		GPGIPQZPUTVIGJ-UHFFFAOYSA-N	InChI=1S/C20H18O6/c1-12(21)11-25-15-6-4-14-8-16(20(22)26-18(14)10-15)13-5-7-17(23-2)19(9-13)24-3/h4-10H,11H2,1-3H3	CC(=O)COC1=CC2=C(C=C1)C=C(C(=O)O2)C3=CC(=C(C=C3)OC)OC	C20H18O6	354.354				lincs	LSM-26230;	;formula	C20H18O6
chebi:65980				grassypeptolide		InChI=1S/C56H79N9O10S2/c1-12-38-50-60-40(30-76-50)52(70)62(9)42(26-31(2)3)48(68)61-45(35(8)66)49(69)57-34(7)33(6)56(74)75-44(28-37-22-17-14-18-23-37)54(72)64(11)46(32(4)5)55(73)65-25-19-24-41(65)53(71)63(10)43(27-36-20-15-13-16-21-36)51-59-39(29-77-51)47(67)58-38/h13-18,20-23,31-35,38-46,66H,12,19,24-30H2,1-11H3,(H,57,69)(H,58,67)(H,61,68)/t33-,34-,35-,38-,39+,40+,41+,42-,43-,44+,45-,46+/m1/s1	C56H79N9O10S2	1102.41100	(3R,7R,10R,14R,17R,20R,23R,24R,27S,30S,35aS)-3,27-dibenzyl-10-ethyl-20-[(1R)-1-hydroxyethyl]-2,16,23,24,29-pentamethyl-17-(2-methylpropyl)-30-(propan-2-yl)hexadecahydro-1H,6H,13H,27H-7,4:14,11-di(azeno)pyrrolo[1,2-g][1,13,20,4,7,10,17,24,27,30]oxadithiaheptaazacyclotritriacontine-1,8,15,18,21,25,28,31(7H,14H,22H)-octone	[H][C@@]12CSC(=N1)[C@@H](Cc1ccccc1)N(C)C(=O)[C@]1([H])CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccccc1)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@]([H])(NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@]1([H])CSC(=N1)[C@@H](CC)NC2=O)[C@@H](C)O	KUUZFDUZAFJFSJ-IHTUVIFUSA-N		chebi:35213		chemspider	24600256;	;reaxys	18860639;	;formula	C56H79N9O10S2;	;pmid	18220404
chebi:108915				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CNC)[C@H](C)CO	C21H27N5O4	TWHSADQACYCNBZ-PMUMKWKESA-N	413.471	InChI=1S/C21H27N5O4/c1-13-11-26(14(2)12-27)21(29)15-5-4-6-16(19(15)30-18(13)10-22-3)25-20(28)17-9-23-7-8-24-17/h4-9,13-14,18,22,27H,10-12H2,1-3H3,(H,25,28)/t13-,14+,18+/m0/s1		chebi:37622		lincs	LSM-20314;	;formula	C21H27N5O4
chebi:77550				(2R)-pristanoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2R)-2,6,10,14-tetramethylpentadecanoylsulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}	(2S)-2,6,10,14-tetramethylpentadecanoyl-CoA	(2R)-pristanoyl-coenzyme A	(2S)-2,6,10,14-tetramethylpentadecanoyl-coenzyme A		chebi:51341		
chebi:116234				3-(4-oxo-3-quinazolinyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide		C1CCC2=C(C1)N=C(S2)NC(=O)CCN3C=NC4=CC=CC=C4C3=O	C18H18N4O2S	InChI=1S/C18H18N4O2S/c23-16(21-18-20-14-7-3-4-8-15(14)25-18)9-10-22-11-19-13-6-2-1-5-12(13)17(22)24/h1-2,5-6,11H,3-4,7-10H2,(H,20,21,23)	354.428	WTVKWGXFVNQBSQ-UHFFFAOYSA-N				lincs	LSM-27689;	;formula	C18H18N4O2S
chebi:108807				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		606.634	InChI=1S/C30H37F3N4O6/c1-18-15-37(19(2)17-38)28(40)23-5-4-6-24(35-27(39)20-11-13-42-14-12-20)26(23)43-25(18)16-36(3)29(41)34-22-9-7-21(8-10-22)30(31,32)33/h4-10,18-20,25,38H,11-17H2,1-3H3,(H,34,41)(H,35,39)/t18-,19+,25-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	TZPMNVZBAPWBQT-CEYNDMKZSA-N	C30H37F3N4O6				lincs	LSM-20206;	;formula	C30H37F3N4O6
chebi:107653				3-(4-tert-butylphenyl)sulfonyl-2-propenenitrile		VHKZGNPOHPFPER-UHFFFAOYSA-N	249.330	C13H15NO2S	InChI=1S/C13H15NO2S/c1-13(2,3)11-5-7-12(8-6-11)17(15,16)10-4-9-14/h4-8,10H,1-3H3	CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)C=CC#N		chebi:35358		lincs	LSM-19029;	;formula	C13H15NO2S
chebi:30110				tetrachloroaluminate(1-)		tetrachloroalumanuide	AlCl4(-)	tetrachloroaluminate(1-)	Cl[Al-](Cl)(Cl)Cl	BXILREUWHCQFES-UHFFFAOYSA-J	AlCl4	InChI=1S/Al.4ClH/h;4*1H/q+3;;;;/p-4	[AlCl4](-)	tetrachloridoaluminate(1-)	168.79234				gmelin	2297;	;molbase	852;	;formula	AlCl4
chebi:75069				1-acyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-acyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphoethanolamine	1-acyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphoethanolamine zwitterion	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[NH3+]	C24H43NO8PR	1-acyl-2-(9Z,12Z)-octadecadienoylphosphatidylethanolamine zwitterion		chebi:64612		formula	C24H43NO8PR
chebi:132448				perfluorohexanesulfonic acid		C(C(C(S(O)(=O)=O)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F	tridecafluorohexane-1-sulfonic acid	400.116	InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)	C6HF13O3S	perfluorohexane sulfonic acid	QZHDEAJFRJCDMF-UHFFFAOYSA-N	perfluorohexane-1-sulfonic acid	1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid		chebi:132447		cas	355-46-4;	;pmid	20471065	21346631;	;formula	C6HF13O3S;	;reaxys	1813793
chebi:115942				2-methoxy-N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		435.558	InChI=1S/C23H37N3O5/c1-7-10-26-12-16(2)21(30-6)13-25(4)23(28)19-9-8-18(24-22(27)15-29-5)11-20(19)31-14-17(26)3/h8-9,11,16-17,21H,7,10,12-15H2,1-6H3,(H,24,27)/t16-,17-,21-/m0/s1	CBUFPLKBNRJCSB-FIKGOQFSSA-N	C23H37N3O5	CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C		chebi:24995		lincs	LSM-27399;	;formula	C23H37N3O5
chebi:82178				Diethatyl-ethyl		CCOC(=O)CN(C(=O)CCl)c1c(CC)cccc1CC	C16H22ClNO3	InChI=1S/C16H22ClNO3/c1-4-12-8-7-9-13(5-2)16(12)18(14(19)10-17)11-15(20)21-6-3/h7-9H,4-6,10-11H2,1-3H3	WFKSADNZWSKCRZ-UHFFFAOYSA-N	311.80400				cas	38727-55-8;	;kegg	C19051;	;formula	C16H22ClNO3
chebi:63065				1,1'-dihydroxy-1,1',2,2'-tetrahydrolycopene		InChI=1S/C40H60O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-16,19-28,41-42H,17-18,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+	1,1'-dihydroxy-1,1',2,2'-tetrahydrolycopene	1,1',2.2'-tetrahydro-psi,psi-caroten-1,1'-diol	FOHPEEJTFCJHNI-FIKDCGPASA-N	C\\C(CCCC(C)(C)O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\\C)CCCC(C)(C)O	1,1'-dihydroxylycopene	C40H60O2	572.90320		chebi:26878		reaxys	1917367;	;formula	C40H60O2;	;pmid	21590288	12745254
chebi:116060				4-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C26H35N3O5	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C	WNEVNPYHFIROBB-HOOSLVGPSA-N	InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-13-20(27-25(30)19-7-10-21(32-5)11-8-19)9-12-22(23)26(31)29(4)15-24(17)33-6/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18+,24+/m0/s1	469.574		chebi:24995		lincs	LSM-27516;	;formula	C26H35N3O5
chebi:109088				N-[4-[[(1-oxohexylamino)-sulfanylidenemethyl]amino]phenyl]-2-furancarboxamide		CCCCCC(=O)NC(=S)NC1=CC=C(C=C1)NC(=O)C2=CC=CO2	CMDIDMXYVRKNLT-UHFFFAOYSA-N	InChI=1S/C18H21N3O3S/c1-2-3-4-7-16(22)21-18(25)20-14-10-8-13(9-11-14)19-17(23)15-6-5-12-24-15/h5-6,8-12H,2-4,7H2,1H3,(H,19,23)(H2,20,21,22,25)	C18H21N3O3S	359.444				lincs	LSM-20486;	;formula	C18H21N3O3S
chebi:121383				1-(4-fluorophenyl)sulfonyl-4-(2-methoxyphenyl)piperazine		350.409	InChI=1S/C17H19FN2O3S/c1-23-17-5-3-2-4-16(17)19-10-12-20(13-11-19)24(21,22)15-8-6-14(18)7-9-15/h2-9H,10-13H2,1H3	RYWWGZTXJQDMMW-UHFFFAOYSA-N	COC1=CC=CC=C1N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F	C17H19FN2O3S				lincs	LSM-32826;	;formula	C17H19FN2O3S
chebi:108595				1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g]benzofuran-10,11-dione		CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C	HYXITZLLTYIPOF-UHFFFAOYSA-N	C19H18O3	InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3	294.345				lincs	LSM-19978;	;formula	C19H18O3
chebi:34629				chlordimeform		N(2)-(4-chloro-o-tolyl)-N(1),N(1)-dimethylformamidine	Chlorphenamidine	C10H13ClN2	196.67640	STUSTWKEFDQFFZ-KPKJPENVSA-N	N'-(4-chloro-2-methylphenyl)-N,N-dimethylimidoformamide	N'-(4-chloro-2-methylphenyl)-N,N-dimethylmethanimidamide	N'-(4-Chloro-2-methylphenyl)-N,N-dimethylformamidine	N'-(4-chloro-o-tolyl)-N,N-dimethylformamidine	InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/b12-7+	CN(C)\\C=N\\c1ccc(Cl)cc1C	Chlordimeform				beilstein	2088124;	;cas	6164-98-3;	;kegg	C14746;	;formula	C10H13ClN2
chebi:59086				2-isopropoxy-4-propenylphenol		C12H16O2	192.25420	CC=Cc1ccc(O)c(OC(C)C)c1	2-Isopropoxy-4-(1-propen-1-yl)phenol	PNFIZLXNKLSOAQ-UHFFFAOYSA-N	2-isopropoxy-4-(prop-1-enyl)phenol	2-(1-methylethoxy)-4-(1-propen-1-yl)-phenol	InChI=1S/C12H16O2/c1-4-5-10-6-7-11(13)12(8-10)14-9(2)3/h4-9,13H,1-3H3	2-[(propan-2-yl)oxy]-4-(prop-1-en-1-yl)phenol				pmid	9084914;	;formula	C12H16O2;	;reaxys	8830429
chebi:106137				(2S)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C27H34N2O7S	InChI=1S/C27H34N2O7S/c1-19-14-29(20(2)17-30)37(31,32)27-10-8-21(6-5-11-33-4)12-25(27)36-26(19)16-28(3)15-22-7-9-23-24(13-22)35-18-34-23/h7-10,12-13,19-20,26,30H,11,14-18H2,1-4H3/t19-,20-,26-/m0/s1	530.635	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	RYIFWOIJOZENBD-DYLHXGEVSA-N				lincs	LSM-17498;	;formula	C27H34N2O7S
chebi:57592				cyclohexylsulfamate		178.22900	InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)/p-1	HCAJEUSONLESMK-UHFFFAOYSA-M	[O-]S(=O)(=O)NC1CCCCC1	C6H12NO3S	cyclohexylsulfamate		chebi:61660		beilstein	4135617;	;reaxys	4135617;	;formula	C6H12NO3S
chebi:28311		chebi:5903	chebi:24799		indol-3-ylacetaldoxime		(indol-3-yl)acetaldehyde oxime	174.19928	1H-indol-3-ylacetaldehyde oxime	C10H10N2O	[H]C(Cc1c[nH]c2ccccc12)=NO	ZLIGRGHTISHYNH-UHFFFAOYSA-N	indole-3-acetaldehyde oxime	Indole-3-acetaldoxime	InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2		chebi:22307		beilstein	1528281;	;cas	2776-06-9;	;kegg	C05836;	;formula	C10H10N2O
chebi:124859				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		395.452	InChI=1S/C22H25N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-11,13,15,18-20,26H,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18+,19+,20+/m0/s1	C22H25N3O4	OQCXBRWJDZLXCP-YGWPLHOASA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3		chebi:25529		lincs	LSM-36301;	;formula	C22H25N3O4
chebi:29065		chebi:21568	chebi:12450		N-acetyl-O-acetylneuraminate		N-acetyl-O-acetylneuraminate	N-acetyl-O-acetylneuraminates		chebi:21619		kegg	C03708;	;formula	
chebi:76051				glutamic acid-2,3,3,4,4-d5		152.16010	C5H9NO4	(2,3,3,4,4-()H5)glutamic acid	glutamic acid-d5	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/i1D2,2D2,3D	WHUUTDBJXJRKMK-UXXIZXEISA-N	2,3,3,4,4-pentadeuterioglutamic acid	[2H]C([2H])(C(O)=O)C([2H])([2H])C([2H])(N)C(O)=O		chebi:83925		reaxys	2112178;	;formula	C5H9NO4
chebi:105599				12-oxo-N-(4-phenyl-2-thiazolyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide		C23H20N4O2S	416.497	CHAKNUAHQDBPFY-UHFFFAOYSA-N	InChI=1S/C23H20N4O2S/c28-21(26-23-25-19(14-30-23)15-7-3-1-4-8-15)16-10-11-17-18(13-16)24-20-9-5-2-6-12-27(20)22(17)29/h1,3-4,7-8,10-11,13-14H,2,5-6,9,12H2,(H,25,26,28)	C1CCC2=NC3=C(C=CC(=C3)C(=O)NC4=NC(=CS4)C5=CC=CC=C5)C(=O)N2CC1				lincs	LSM-16962;	;formula	C23H20N4O2S
chebi:18899				1,2-dipalmitoylphosphatidylcholine		1,2-dipalmitoylphosphatidylcholine	DPPC		chebi:25841		cas	2644-64-6
chebi:52044				1L-1-O-(indol-3-yl)acetyl-myo-inositol		337.32460	O[C@H]1[C@H](O)[C@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@@H]1O	C16H19NO7	O-(indol-3-yl)acetyl-myo-inositol	1L-1-O-(indol-3-yl)acetyl-myo-inositol	InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14-,15-,16-/m0/s1	XUACNUJFOIKYPQ-IATJYDTKSA-N		chebi:64426		formula	C16H19NO7
chebi:53128				Se-methylselenocysteinate		181.07000	XDSSPSLGNGIIHP-UHFFFAOYSA-M	C[Se]CC(N)C([O-])=O	C4H8NO2Se	InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1	2-amino-3-(methylselanyl)propanoate		chebi:33558		formula	C4H8NO2Se
chebi:108267				2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-(phenylmethyl)amino]-N-[(4-methylphenyl)methylideneamino]acetamide		CC1=CC=C(C=C1)C=NNC(=O)CN(CC2=CC=CC=C2)S(=O)(=O)C3=CC4=C(C=C3)OCCO4	C25H25N3O5S	InChI=1S/C25H25N3O5S/c1-19-7-9-20(10-8-19)16-26-27-25(29)18-28(17-21-5-3-2-4-6-21)34(30,31)22-11-12-23-24(15-22)33-14-13-32-23/h2-12,15-16H,13-14,17-18H2,1H3,(H,27,29)	LRZVHYFVDSQGJP-UHFFFAOYSA-N	479.550				lincs	LSM-19644;	;formula	C25H25N3O5S
chebi:116602				2-[[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-furanyl]-oxomethyl]amino]pentanedioic acid dimethyl ester		XSKYFPLGUZZMGD-UHFFFAOYSA-N	417.410	CC1=C(C=C(O1)C2=CC3=C(C=C2)OCCO3)C(=O)NC(CCC(=O)OC)C(=O)OC	InChI=1S/C21H23NO8/c1-12-14(20(24)22-15(21(25)27-3)5-7-19(23)26-2)11-17(30-12)13-4-6-16-18(10-13)29-9-8-28-16/h4,6,10-11,15H,5,7-9H2,1-3H3,(H,22,24)	C21H23NO8				lincs	LSM-28057;	;formula	C21H23NO8
chebi:126157				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		585.522	SPNWIHHPPMUGLU-HNPLUWAHSA-N	InChI=1S/C30H34Cl2N4O4/c1-19-15-36(20(2)18-37)29(38)14-23-13-24(34-30(39)22-8-10-33-11-9-22)5-7-27(23)40-28(19)17-35(3)16-21-4-6-25(31)26(32)12-21/h4-13,19-20,28,37H,14-18H2,1-3H3,(H,34,39)/t19-,20+,28+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	C30H34Cl2N4O4		chebi:25529		lincs	LSM-37724;	;formula	C30H34Cl2N4O4
chebi:41989				\{(2S,3S,4S)-2-carboxy-4-[(1Z,3E,5R)-5-carboxy-1-methylhexa-1,3-dienyl]pyrrolidin-3-yl\}acetic acid		C15H21NO6	[H]OC(=O)C([H])([H])[C@]1([H])[C@]([H])(N([H])C([H])([H])[C@]1([H])C(=C([H])/C([H])=C(\\[H])[C@]([H])(C(=O)O[H])C([H])([H])[H])\\C([H])([H])[H])C(=O)O[H]	(3S,4S)-3-(carboxymethyl)-4-[(1Z,3E,5R)-5-carboxy-1-methylhexa-1,3-dien-1-yl]-L-proline	(2S,3S,4S)-2-CARBOXY-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-1,3-HEXADIENYL]-3-PYRROLIDINEACETIC ACID	InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1	VZFRNCSOCOPNDB-AOKDLOFSSA-N	311.33038		chebi:46701	chebi:27093		pdbechem	DOQ;	;formula	C15H21NO6
chebi:108465				N-[4-[2-[(6-methyl-2-pyridinyl)amino]-4-thiazolyl]phenyl]acetamide		C17H16N4OS	InChI=1S/C17H16N4OS/c1-11-4-3-5-16(18-11)21-17-20-15(10-23-17)13-6-8-14(9-7-13)19-12(2)22/h3-10H,1-2H3,(H,19,22)(H,18,20,21)	SNCINWPVLVFPAL-UHFFFAOYSA-N	324.402	CC1=NC(=CC=C1)NC2=NC(=CS2)C3=CC=C(C=C3)NC(=O)C		chebi:13248	chebi:22160		lincs	LSM-19841;	;formula	C17H16N4OS
chebi:67073				phosphatidylcholine O-34:6		phosphatidylcholine(O-34:6)	C42H74NO7P	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	735.52026	PC O-34:6	PC(O-34:6)	GPCho(O-34:6)		chebi:68489		formula	C42H74NO7P
chebi:96932				N-[[(4R,5S)-8-(2-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		YKCDBQLHOOFCLT-HYFFOGBASA-N	C24H31FN2O6S	InChI=1S/C24H31FN2O6S/c1-16-12-27(17(2)14-28)34(30,31)23-10-9-18(19-7-5-6-8-20(19)25)11-21(23)33-22(16)13-26(3)24(29)15-32-4/h5-11,16-17,22,28H,12-15H2,1-4H3/t16-,17+,22-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)COC)[C@@H](C)CO	494.578				lincs	LSM-8311;	;formula	C24H31FN2O6S
chebi:103396				N-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C32H47N5O6	TYGOPRMPKRHVEQ-XTGAJNFRSA-N	InChI=1S/C32H47N5O6/c1-21(2)34-32(41)35-26-10-11-28-27(17-26)31(40)37(23(4)20-38)18-22(3)29(42-16-8-7-9-24(5)43-28)19-36(6)30(39)25-12-14-33-15-13-25/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H2,34,35,41)/t22-,23-,24-,29+/m1/s1	597.747	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3		chebi:24995		lincs	LSM-14740;	;formula	C32H47N5O6
chebi:121287				6-(bromomethyl)-1,3-dimethyl-5-[(4-nitrophenyl)-oxomethyl]pyrimidine-2,4-dione		XFGQREYQRZZCRB-UHFFFAOYSA-N	CN1C(=C(C(=O)N(C1=O)C)C(=O)C2=CC=C(C=C2)[N+](=O)[O-])CBr	C14H12BrN3O5	InChI=1S/C14H12BrN3O5/c1-16-10(7-15)11(13(20)17(2)14(16)21)12(19)8-3-5-9(6-4-8)18(22)23/h3-6H,7H2,1-2H3	382.166		chebi:76224		lincs	LSM-32730;	;formula	C14H12BrN3O5
chebi:91980				3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methyl-1-piperidinyl)-3-phenyl-1-propanone		383.482	C23H29NO4	CC1CCCN(C1)C(=O)CC(C2=CC=CC=C2)C3=C(C=C(C=C3OC)OC)O	InChI=1S/C23H29NO4/c1-16-8-7-11-24(15-16)22(26)14-19(17-9-5-4-6-10-17)23-20(25)12-18(27-2)13-21(23)28-3/h4-6,9-10,12-13,16,19,25H,7-8,11,14-15H2,1-3H3	OPRCOTADQGJAND-UHFFFAOYSA-N				lincs	LSM-1943;	;formula	C23H29NO4
chebi:80777				Gambieric acid A		MSZMCMVREIGRAG-FKAXGPHESA-N	1057.35220	C[C@@H](CO)\\C=C(/C)C[C@@H]1O[C@]2(C)C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6CC[C@@H]7O[C@@H]8C[C@@H]9O[C@H](C[C@H](O)C[C@@H]%10C[C@@H](C)[C@H](O%10)[C@@H](C)CC(O)=O)[C@@H](O)CC[C@H]9O[C@@]8(C)C[C@@]7(C)O[C@H]6C\\C=C/[C@@H](C)[C@H]5O[C@@]4(C)[C@H](O)[C@H]3O[C@H]2CC1=C	C59H92O16	InChI=1S/C59H92O16/c1-30(18-31(2)28-60)19-42-33(4)21-48-56(7,74-42)27-46-54(71-48)55(65)59(10)50(69-46)26-45-53(75-59)32(3)12-11-13-40-39(67-45)16-17-47-57(8,72-40)29-58(9)49(70-47)25-44-41(73-58)15-14-38(62)43(68-44)24-36(61)23-37-20-34(5)52(66-37)35(6)22-51(63)64/h11-12,18,31-32,34-50,52-55,60-62,65H,4,13-17,19-29H2,1-3,5-10H3,(H,63,64)/b12-11-,30-18+/t31-,32-,34-,35+,36-,37+,38+,39-,40+,41-,42+,43-,44+,45+,46+,47+,48+,49-,50-,52+,53-,54+,55-,56-,57-,58+,59-/m1/s1				kegg	C16885;	;knapsack	C00016806;	;formula	C59H92O16
chebi:117684				4-fluoro-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		565.699	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CNC	OPIQAKQROYPQNZ-ZZWZOVRCSA-N	C28H40FN3O6S	InChI=1S/C28H40FN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20+,21-,27+/m0/s1		chebi:24995		lincs	LSM-29133;	;formula	C28H40FN3O6S
chebi:121340				1-[2-(diethylamino)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(2-oxolanylmethyl)thiourea		474.618	C24H34N4O4S	InChI=1S/C24H34N4O4S/c1-3-27(4-2)7-8-28(24(33)25-15-19-6-5-9-30-19)16-18-12-17-13-21-22(32-11-10-31-21)14-20(17)26-23(18)29/h12-14,19H,3-11,15-16H2,1-2H3,(H,25,33)(H,26,29)	QICCVORXDPWWGA-UHFFFAOYSA-N	CCN(CC)CCN(CC1=CC2=CC3=C(C=C2NC1=O)OCCO3)C(=S)NCC4CCCO4				lincs	LSM-32783;	;formula	C24H34N4O4S
chebi:75966				1-(beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine		1-(D-galactosyl)-N-(2R)-2-hydroxy-tetracosanoylsphingosine	2-hydroxytetracosanoylgalactosylceramide	(2R)-N-[(2S,3R,4E)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide	CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	InChI=1S/C48H93NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(56)49-40(39-57-48-46(55)45(54)44(53)43(38-50)58-48)41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,40-46,48,50-55H,3-33,35,37-39H2,1-2H3,(H,49,56)/b36-34+/t40-,41+,42+,43+,44-,45-,46+,48+/m0/s1	2-OH-24:0-GalC	C48H93NO9	828.25330	ZXWQZGROTQMXME-DRXHHKTBSA-N		chebi:18390		reaxys	74650;	;formula	C48H93NO9
chebi:79384				BAR0329		423.93800	COc1nc2ccc(CN3CCN(CC3)C(N)=N)cc2cc1Cc1ccc(Cl)cc1	InChI=1S/C23H26ClN5O/c1-30-22-19(12-16-2-5-20(24)6-3-16)14-18-13-17(4-7-21(18)27-22)15-28-8-10-29(11-9-28)23(25)26/h2-7,13-14H,8-12,15H2,1H3,(H3,25,26)	4-{[3-(4-chlorobenzyl)-2-methoxyquinolin-6-yl]methyl}piperazine-1-carboximidamide	MPNSEMULLQLQCF-UHFFFAOYSA-N	C23H26ClN5O		chebi:35618		pmid	20726898;	;formula	C23H26ClN5O
chebi:34070				1-(4-Methoxyphenyl)-2-phenylethane		InChI=1S/C15H16O/c1-16-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3	C15H16O	AFPZIAQJQAQDAQ-UHFFFAOYSA-N	4-Methoxydibenzyl	1-Methoxy-4-(2-phenylethyl)benzene	COc1ccc(CCc2ccccc2)cc1	212.287	1-(4-Methoxyphenyl)-2-phenylethane				cas	14310-21-5;	;kegg	C14666;	;formula	C15H16O
chebi:107403				4-amino-N5-[2-(4-morpholinyl)ethyl]-N5-[1-oxo-1-[(phenylmethyl)amino]propan-2-yl]isothiazole-3,5-dicarboxamide		460.552	C21H28N6O4S	CC(C(=O)NCC1=CC=CC=C1)N(CCN2CCOCC2)C(=O)C3=C(C(=NS3)C(=O)N)N	InChI=1S/C21H28N6O4S/c1-14(20(29)24-13-15-5-3-2-4-6-15)27(8-7-26-9-11-31-12-10-26)21(30)18-16(22)17(19(23)28)25-32-18/h2-6,14H,7-13,22H2,1H3,(H2,23,28)(H,24,29)	DJFINWFRGRKWLZ-UHFFFAOYSA-N				lincs	LSM-18757;	;formula	C21H28N6O4S
chebi:77710				3',4',5-trihydroxy-3,7-dimethoxyflavone(1-)		329.28150	3',4',5-trihydroxy-3,7-dimethoxyflavone	2-(3,4-dihydroxyphenyl)-3,7-dimethoxy-4-oxo-4H-chromen-5-olate	C17H13O7	COc1cc([O-])c2c(c1)oc(-c1ccc(O)c(O)c1)c(OC)c2=O	InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3/p-1	LUJAXSNNYBCFEE-UHFFFAOYSA-M				formula	C17H13O7
chebi:60877				2',3'-cyclic CMP(1-)		Nc1ccn([C@@H]2O[C@H](CO)[C@H]3OP([O-])(=O)O[C@@H]23)c(=O)n1	cytidine 2',3'-cyclic monophosphate (1-)	cytidine 2',3'-phosphate	304.17330	InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-1/t4-,6-,7-,8-/m1/s1	2',3'-cyclic CMP	C9H11N3O7P	NMPZCCZXCOMSDQ-XVFCMESISA-M				reaxys	3915523;	;formula	C9H11N3O7P;	;metacyc	CPD-3713
chebi:81844				ferimzone		4,6-dimethyl-2-{(2Z)-2-[1-(2-methylphenyl)ethylidene]hydrazino}pyrimidine	254.33020	(Z)-4,6-Dimethyl-2(1H)-pyrimidinone (1-(2-methylphenyl)ethylidene)hydrazone	4,6-dimethyl-2(1H)-pyrimidinone (2Z)-[1-(2-methylphenyl)ethylidene]hydrazone	TF 164	InChI=1S/C15H18N4/c1-10-7-5-6-8-14(10)13(4)18-19-15-16-11(2)9-12(3)17-15/h5-9H,1-4H3,(H,16,17,19)/b18-13-	C15H18N4	GOWLARCWZRESHU-AQTBWJFISA-N	C\\C(=N\\Nc1nc(C)cc(C)n1)c1ccccc1C	(Z)-2'-Methylacetophenone 4,6-dimethylpyrimidin-2-ylhydrazone	Meferimzone	(Z)-2'-methylacetophenone 4,6-dimethylpyrimidin-2-ylhydrazone	(Z)-Ferimzone	4,6-dimethyl-2-{2-[(1Z)-1-(2-methylphenyl)ethylidene]hydrazinyl}pyrimidine				pesticides	ferimzone;	;kegg	C18579;	;formula	C15H18N4;	;cas	89269-64-7;	;agr	IND89054700;	;reaxys	11322321
chebi:113388				(8R,9R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C23H33Cl2N5O3	498.447	InChI=1S/C23H33Cl2N5O3/c1-16-11-29(17(2)14-31)23(32)5-4-8-30-19(10-26-27-30)15-33-22(16)13-28(3)12-18-6-7-20(24)21(25)9-18/h6-7,9-10,16-17,22,31H,4-5,8,11-15H2,1-3H3/t16-,17+,22+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	FSJQCDSATLDVBC-JLHGSKIFSA-N		chebi:24995		lincs	LSM-24798;	;formula	C23H33Cl2N5O3
chebi:112424				N-[2-(1-azepanyl)-1,3-benzothiazol-6-yl]carbamic acid ethyl ester		319.424	ULJXJASKIKRWKU-UHFFFAOYSA-N	InChI=1S/C16H21N3O2S/c1-2-21-16(20)17-12-7-8-13-14(11-12)22-15(18-13)19-9-5-3-4-6-10-19/h7-8,11H,2-6,9-10H2,1H3,(H,17,20)	CCOC(=O)NC1=CC2=C(C=C1)N=C(S2)N3CCCCCC3	C16H21N3O2S				lincs	LSM-23836;	;formula	C16H21N3O2S
chebi:88148				2,3-saturated fatty acyl-CoA(4-)		818.560	a 2,3-saturated fatty acyl-CoA	C24H35N7O17P3SR	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC*)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O		chebi:65111	chebi:77636		formula	C24H35N7O17P3SR
chebi:86095				1-tetradecanoyl-2-[(9Z,12Z,15Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine		PC(14:0/18:3)	PC(14:0/18:3n3)	GPCho(14:0/18:3)	727.99120	InChI=1S/C40H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h8,10,14,16,19-20,38H,6-7,9,11-13,15,17-18,21-37H2,1-5H3/b10-8-,16-14-,20-19-/t38-/m1/s1	GPCho(14:0/18:3n3)	GPCho(14:0/18:3w3)	Phosphatidylcholine(14:0/18:3)	C40H74NO8P	CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC	AGQKQQAJRFTOGL-XPTMXNASSA-N	PC(14:0/18:3(9Z,12Z,15Z))	Phosphatidylcholine(14:0/18:3n3)	PC(14:0/18:3w3)	1-Myristoyl-2-alpha-linolenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(14:0/18:3w3)		chebi:66847	chebi:87691		hmdb	HMDB07876;	;formula	C40H74NO8P;	;lipid_maps_instance	LMGP01010497
chebi:35512				ergostane		WAAWMJYYKITCGF-ADGVWNIHSA-N	ergostane	C28H50	386.69660	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C	InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21+,22?,23-,24+,25-,26-,27-,28+/m0/s1				formula	C28H50;	;lipid_maps_instance	LMST01040001	LMST01030000
chebi:87992				beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer		(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)3 (Cer)1	GT1c	beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer	(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	Galbeta1-3GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta-Cer	ganglioside GT1c	C78H130N5O47R	[C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@H](O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O)CO)O)[H])(C(O)=O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]5O)O)CO)CO)O[C@H]6[C@@H]([C@H]([C@@H](O)[C@H](O6)CO)O[C@H]7[C@@H]([C@@H](O)[C@H]([C@H](O7)CO)O)O)NC(C)=O	Gal(beta1-3)GalNAc(beta1-4)[NeuAc(alpha2-8)NeuAc(alpha2-8)NeuAc(alpha2-3)]Gal(beta1-4)Glc(beta1-1)Cer		chebi:36543		kegg	G00120;	;pmid	9613831	10699494	7798936	2468656	7361620	8474578	1695858	2723647;	;formula	C78H130N5O47R;	;lipid_maps_instance	LMSP0601AR00
chebi:67074				phosphatidylcholine O-34:5		PC(O-34:5)	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	C42H76NO7P	PC O-34:5	phosphatidylcholine(O-34:5)	737.53591	GPCho(O-34:5)		chebi:68489		formula	C42H76NO7P
chebi:109499				2-methyl-N'-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]benzohydrazide		C19H19N5O2S	CC1=CC=CC=C1C(=O)NNC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C	381.453	ODRLVGBEHYSGAM-UHFFFAOYSA-N	InChI=1S/C19H19N5O2S/c1-13-8-6-7-11-16(13)18(26)22-21-17(25)12-27-19-23-20-14(2)24(19)15-9-4-3-5-10-15/h3-11H,12H2,1-2H3,(H,21,25)(H,22,26)				lincs	LSM-20897;	;formula	C19H19N5O2S
chebi:61567				D-hexopyranose 6-phosphate(2-)		C6H11O9P	258.11990	D-hexose 6-phosphate	OC1O[C@H](COP([O-])([O-])=O)C(O)C(O)C1O	InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3?,4?,5?,6?/m1/s1	NBSCHQHZLSJFNQ-KNZZERQRSA-L				metacyc	D-HEXOSE-6-PHOSPHATE;	;formula	C6H11O9P
chebi:27443		chebi:4408	chebi:23620		4-amino-1,2-dihydropyrimidine		NC1=NCNC=C1	deoxycytosine	Deoxycytosine	InChI=1S/C4H7N3/c5-4-1-2-6-3-7-4/h1-2,6H,3H2,(H2,5,7)	WKKCYLSCLQVWFD-UHFFFAOYSA-N	97.119	2'-Deoxycytosine	C4H7N3				cas	19408-86-7;	;kegg	C02026;	;formula	C4H7N3
chebi:85560				(5Z)-icosenoyl-CoA		BSDNSNWHAZZYHM-KMYHARBQSA-N	(Z)-eicos-5-enoyl-CoA	(5Z)-eicosenoyl-coenzyme A	(Z)-eicos-5-enoyl-coenzyme A	(5Z)-eicosenoyl-CoA	1060.03300	C41H72N7O17P3S	(5Z)-icosenoyl-coenzyme A	InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h17-18,28-30,34-36,40,51-52H,4-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b18-17-/t30-,34-,35-,36+,40-/m1/s1	(Z)-icos-5-enoyl-coenzyme A	(Z)-icos-5-enoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(5Z)-icos-5-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CCCCCCCCCCCCCC\\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:33184	chebi:51006		metacyc	CPD-8171;	;formula	C41H72N7O17P3S
chebi:130716				[(1R)-2-[(2,5-difluorophenyl)methyl]-1'-ethylsulfonyl-7-methoxy-9-methyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		C25H29F2N3O4S	CCS(=O)(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=C(C=CC(=C5)F)F	HDQJTJFVSRJGIK-QFIPXVFZSA-N	InChI=1S/C25H29F2N3O4S/c1-4-35(32,33)30-14-25(15-30)13-29(11-16-9-17(26)5-8-20(16)27)22(12-31)24-23(25)19-7-6-18(34-3)10-21(19)28(24)2/h5-10,22,31H,4,11-15H2,1-3H3/t22-/m0/s1	505.579				lincs	LSM-42265;	;formula	C25H29F2N3O4S
chebi:28146		chebi:21420	chebi:33827		L-xylonate		OC[C@H](O)[C@@H](O)[C@H](O)C([O-])=O	InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m0/s1	(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate	C5H9O6	165.12136	QXKAIJAYHKCRRA-NUNKFHFFSA-M		chebi:27345		formula	C5H9O6
chebi:95074				2-cyclohexyl-6-methoxy-N-(1-propan-2-yl-4-piperidinyl)-7-[3-(1-pyrrolidinyl)propoxy]-4-quinazolinamine		InChI=1S/C30H47N5O2/c1-22(2)35-17-12-24(13-18-35)31-30-25-20-27(36-3)28(37-19-9-16-34-14-7-8-15-34)21-26(25)32-29(33-30)23-10-5-4-6-11-23/h20-24H,4-19H2,1-3H3,(H,31,32,33)	CC(C)N1CCC(CC1)NC2=NC(=NC3=CC(=C(C=C32)OC)OCCCN4CCCC4)C5CCCCC5	509.728	QOECJCJVIMVJGX-UHFFFAOYSA-N	C30H47N5O2				lincs	LSM-6325;	;formula	C30H47N5O2
chebi:583580				3,4,5-trimethoxydihydrocinnamic acid		InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)	3-(3,4,5-trimethoxyphenyl)propanoic acid	C12H16O5	3-(3,4,5-Trimethoxyphenyl)propanoic acid	COc1cc(CCC(O)=O)cc(OC)c1OC	3,4,5-Trimethoxyphenylpropionic acid	ZCYXGVJUZBKJAI-UHFFFAOYSA-N	240.25240	beta-(3,4,5-Trimethoxy phenyl)propionic acid	3-(3',4',5'-trimethoxyphenyl)propionic acid		chebi:25384		cas	25173-72-2;	;beilstein	1471912;	;reaxys	1471912;	;formula	C12H16O5;	;pmid	3377143
chebi:116928				2,4-dichloro-6-[1-(4-morpholinyl)-3-phenylprop-2-ynyl]phenol		C1COCCN1C(C#CC2=CC=CC=C2)C3=CC(=CC(=C3O)Cl)Cl	QGHJGOPNFRNBTB-UHFFFAOYSA-N	InChI=1S/C19H17Cl2NO2/c20-15-12-16(19(23)17(21)13-15)18(22-8-10-24-11-9-22)7-6-14-4-2-1-3-5-14/h1-5,12-13,18,23H,8-11H2	C19H17Cl2NO2	362.250				lincs	LSM-28378;	;formula	C19H17Cl2NO2
chebi:121210				2-furancarboxylic acid [4-[(2,4-dioxo-5-thiazolidinylidene)methyl]-2-methoxyphenyl] ester		345.328	InChI=1S/C16H11NO6S/c1-21-12-7-9(8-13-14(18)17-16(20)24-13)4-5-10(12)23-15(19)11-3-2-6-22-11/h2-8H,1H3,(H,17,18,20)	C16H11NO6S	INEZCFOATYRSBW-UHFFFAOYSA-N	COC1=C(C=CC(=C1)C=C2C(=O)NC(=O)S2)OC(=O)C3=CC=CO3		chebi:36054		lincs	LSM-32653;	;formula	C16H11NO6S
chebi:38285				1,12-dicarba-closo-dodecaborane(12)		p-carborane	[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]11%10([H])[B]22%11([H])[B]%12%13%14([H])[B]35([H])([B]6%123([H])[B]12%13([H])[C]78%103[H])[C]49%11%14[H]	144.22668	1,12-dicarbadodecaborane(12)	UJEZTZCGCCTAFQ-UHFFFAOYSA-N	C2H12B10	1,12-dicarba-closo-dodecaborane(12)	InChI=1S/C2H12B10/c1-3-4(1)6(1)7(1)5(1,3)9(3)2-8(3,4,9)10(2,4,6)12(2,6,7)11(2,5,7)9/h1-12H		chebi:38282		cas	20644-12-6;	;gmelin	27236;	;formula	C2H12B10
chebi:108608				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		595.689	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO	LDEMJBAJJXLTPL-BVXAZASISA-N	InChI=1S/C34H37N5O5/c1-22-19-39(23(2)21-40)32(41)18-26-17-27(36-33(42)25-13-15-35-16-14-25)11-12-30(26)44-31(22)20-38(3)34(43)37-29-10-6-8-24-7-4-5-9-28(24)29/h4-17,22-23,31,40H,18-21H2,1-3H3,(H,36,42)(H,37,43)/t22-,23-,31-/m0/s1	C34H37N5O5				lincs	LSM-20008;	;formula	C34H37N5O5
chebi:125950				[(2S,3S)-1-(cyclopropylmethyl)-3-[4-(2-methoxyphenyl)phenyl]-6-methylsulfonyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol		SZNRLOSZMNIQEX-GGAORHGYSA-N	C24H30N2O4S	InChI=1S/C24H30N2O4S/c1-30-22-6-4-3-5-20(22)18-9-11-19(12-10-18)23-21(14-27)26(13-17-7-8-17)24(23)15-25(16-24)31(2,28)29/h3-6,9-12,17,21,23,27H,7-8,13-16H2,1-2H3/t21-,23+/m1/s1	COC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3[C@H](N(C34CN(C4)S(=O)(=O)C)CC5CC5)CO	442.573				lincs	LSM-37517;	;formula	C24H30N2O4S
chebi:108456				4-chloro-N'-(2-pyrrolylidenemethyl)benzohydrazide		InChI=1S/C12H10ClN3O/c13-10-5-3-9(4-6-10)12(17)16-15-8-11-2-1-7-14-11/h1-8,15H,(H,16,17)	C12H10ClN3O	C1=CC(=CNNC(=O)C2=CC=C(C=C2)Cl)N=C1	247.681	YXBDIJRPZPHESQ-UHFFFAOYSA-N				lincs	LSM-19832;	;formula	C12H10ClN3O
chebi:113361				1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		InChI=1S/C27H36N6O4/c1-19-14-33(20(2)17-34)26(35)12-7-13-32-15-22(29-30-32)18-37-25(19)16-31(3)27(36)28-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,15,19-20,25,34H,7,12-14,16-18H2,1-3H3,(H,28,36)/t19-,20-,25+/m0/s1	XVJRXGRWNAMAGP-ZYLNGJIFSA-N	508.614	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)N=N2)[C@@H](C)CO	C27H36N6O4		chebi:24995		lincs	LSM-24772;	;formula	C27H36N6O4
chebi:131127				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		JVQYZDSRPVTFBX-QYUJLGCLSA-N	InChI=1S/C35H40N4O6/c1-22-16-39(23(2)20-40)35(42)28-15-26(36-34(41)14-25-18-38(4)29-8-6-5-7-27(25)29)10-12-30(28)45-33(22)19-37(3)17-24-9-11-31-32(13-24)44-21-43-31/h5-13,15,18,22-23,33,40H,14,16-17,19-21H2,1-4H3,(H,36,41)/t22-,23+,33+/m1/s1	612.717	C35H40N4O6	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)CC5=CC6=C(C=C5)OCO6)[C@@H](C)CO				lincs	LSM-42675;	;formula	C35H40N4O6
chebi:99766				LSM-11145		InChI=1S/C32H42N4O4/c1-21-17-36(22(2)19-37)32(39)30-29(25-13-8-9-14-26(25)35(30)5)24-12-7-6-11-23(24)20-40-28(21)18-34(4)31(38)27-15-10-16-33(27)3/h6-9,11-14,21-22,27-28,37H,10,15-20H2,1-5H3/t21-,22-,27-,28+/m0/s1	QNPXTRYBNJAKIP-TVCBXBRYSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H]4CCCN4C)C5=CC=CC=C5N2C)[C@@H](C)CO	C32H42N4O4	546.701				lincs	LSM-11145;	;formula	C32H42N4O4
chebi:62580				alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer		alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	1470.53140	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	C63H109N2O36R	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide	(Gal)3 (Glc)1 (GlcNAc)1 (LFuc)2 (Cer)1	N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer		chebi:24121	chebi:36640		kegg	G00040;	;pmid	2432062;	;formula	C63H109N2O36R
chebi:132580				phosphatidylcholine 40:10		PC(40:10)	C48H76NO8P	311.226	Phosphatidylcholine(40:10)	[C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]	PC 40:10	GPCho(40:10)		chebi:57643		formula	C48H76NO8P
chebi:77104				beta-D-Tyvp-(1->3)-beta-D-GalpNAc6,OMe2		COC[C@H]1O[C@@H](OC)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2O)[C@H]1O	MLJBMAAQGRYZTK-YQBPEWJISA-N	methyl 2-(acetylamino)-2-deoxy-3-O-(3,6-dideoxy-beta-D-arabino-hexopyranosyl)-6-O-methyl-beta-D-galactopyranoside	InChI=1S/C16H29NO9/c1-7-9(19)5-10(20)15(24-7)26-14-12(17-8(2)18)16(23-4)25-11(6-22-3)13(14)21/h7,9-16,19-21H,5-6H2,1-4H3,(H,17,18)/t7-,9+,10+,11-,12-,13+,14-,15+,16-/m1/s1	methyl 2-acetamido-2-deoxy-3-O-(3,6-dideoxy-beta-D-arabino-hexopyranosyl)-6-O-methyl-beta-D-galactopyranoside	C16H29NO9	beta-D-Tyv-(1->3)-beta-D-GalNAc6,OMe2	methyl beta-D-tyvelosyl-(1->3)-N-acetyl-6-O-methyl-beta-D-galactosaminide	379.40280	methyl 3,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-6-O-methyl-beta-D-galactopyranoside				reaxys	9437808;	;formula	C16H29NO9;	;pmid	24239604
chebi:81431				1-Epidactimicin		VFBPKQSATYZKRX-AMFQOMFUSA-N	C18H36N6O6	CO[C@H]1[C@@H](O)[C@@H](N)[C@@H](O[C@H]2O[C@@H](CC[C@H]2N)[C@H](C)N)[C@H](O)[C@@H]1N(C)C(=O)CNC=N	432.51500	InChI=1S/C18H36N6O6/c1-8(20)10-5-4-9(21)18(29-10)30-16-12(22)14(26)17(28-3)13(15(16)27)24(2)11(25)6-23-7-19/h7-10,12-18,26-27H,4-6,20-22H2,1-3H3,(H2,19,23)/t8-,9+,10-,12+,13-,14-,15+,16+,17+,18+/m0/s1				cas	103531-05-1;	;kegg	C17980;	;formula	C18H36N6O6
chebi:99612				(3S,6aR,8R,10aR)-3-hydroxy-N-(2-methoxyphenyl)-8-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		COC1=CC=CC=C1NC(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)NCCC4=CC=NC=C4)O	YKBSBMDVZJDWJN-IKJKNFHUSA-N	C26H34N4O6	InChI=1S/C26H34N4O6/c1-34-23-5-3-2-4-21(23)29-26(33)30-15-19(31)16-35-17-24-22(30)7-6-20(36-24)14-25(32)28-13-10-18-8-11-27-12-9-18/h2-5,8-9,11-12,19-20,22,24,31H,6-7,10,13-17H2,1H3,(H,28,32)(H,29,33)/t19-,20+,22+,24-/m0/s1	498.572				lincs	LSM-10991;	;formula	C26H34N4O6
chebi:122769				N-[(5R,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide		InChI=1S/C28H36FN3O4/c1-18-14-32(15-20-8-9-20)19(2)17-36-25-13-23(30-27(33)21-6-5-7-22(29)12-21)10-11-24(25)28(34)31(3)16-26(18)35-4/h5-7,10-13,18-20,26H,8-9,14-17H2,1-4H3,(H,30,33)/t18-,19+,26+/m1/s1	QXMKZAKCOIHKOR-MVYHEMRASA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	497.603	C28H36FN3O4		chebi:24995		lincs	LSM-34212;	;formula	C28H36FN3O4
chebi:90728				L-glutamylglycine 2-naphthylamide		InChI=1S/C17H19N3O4/c18-14(7-8-16(22)23)17(24)19-10-15(21)20-13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9,14H,7-8,10,18H2,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1	glutamylglycine 2-naphthylamide	L-Glu-Gly 2-naphthylamide	L-alpha-glutamyl-N-naphthalen-2-ylglycinamide	329.351	C(=O)([C@@H](N)CCC(=O)O)NCC(=O)NC=1C=CC2=C(C1)C=CC=C2	Glu-Gly 2-naphthylamide	C17H19N3O4	FTMGRGLOKFVZJY-AWEZNQCLSA-N		chebi:46761	chebi:88330		formula	C17H19N3O4
chebi:46943				N-\{3-[4-(3-aminopropyl)piperazin-1-yl]propyl\}-3-nitro-5-(D-galactopyranosyl)benzamide				chebi:22702		formula	
chebi:75214				1-O-(alk-1-enyl)-2-acetyl-sn-glycero-3-phosphocholine		1-alkenyl-2-acetyl-sn-glycero-3-phosphocholine	1-O-(alk-1-enyl)-2-acetyl-sn-glycero-3-phosphocholine	C12H23NO7PR	1-alkenyl-2-acetyl-sn-phosphatidylcholine	CC(=O)O[C@H](COC=C[*])COP([O-])(=O)OCC[N+](C)(C)C		chebi:17810		formula	C12H23NO7PR
chebi:799				3,17-dioxoandrost-4-en-19-al		C19H24O3	19-oxo-androst-4-ene-3,17-dione	InChI=1S/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15-,16-,18-,19+/m0/s1	[H][C@@]12CCC3=CC(=O)CC[C@]3(C=O)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]	XRCFMDPVHKVRDJ-BGJMDTOESA-N	300.39206	3,17-dioxoandrost-4-en-19-al	19-Oxoandrostendione	19-Oxoandrostenedione	4-Androstene-3,17-dione-19-al	19-Aldoandrostenedione	19-Oxoandrost-4-ene-3,17-dione	19-Aldehydo-4-androstene-3,17-dione	19-Keto-delta(4) androstene-3,17-dione	19-Oxo-delta(4) androstene-3,17-dione		chebi:38149	chebi:47788	chebi:131565	chebi:19168		kegg	C05297;	;hmdb	HMDB06768;	;formula	C19H24O3;	;lipid_maps_instance	LMST02020083;	;cas	968-49-0;	;reaxys	2599816;	;pmid	3707580	831774
chebi:119530				N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridinecarboxamide		InChI=1S/C30H33N3O6S/c1-21-18-33(22(2)20-34)40(36,37)29-15-12-24(9-8-23-10-13-25(38-4)14-11-23)17-27(29)39-28(21)19-32(3)30(35)26-7-5-6-16-31-26/h5-7,10-17,21-22,28,34H,18-20H2,1-4H3/t21-,22-,28+/m1/s1	563.667	WYRLQFCCGHRJLO-XJGOYTCSSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)C4=CC=CC=N4)[C@H](C)CO	C30H33N3O6S		chebi:25529		lincs	LSM-30977;	;formula	C30H33N3O6S
chebi:113346				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid ethyl ester		411.497	OBJUKURLMFMQOH-VYDXJSESSA-N	InChI=1S/C19H33N5O5/c1-5-28-19(27)22(4)11-17-14(2)9-24(15(3)12-25)18(26)7-6-8-23-10-16(13-29-17)20-21-23/h10,14-15,17,25H,5-9,11-13H2,1-4H3/t14-,15+,17+/m1/s1	C19H33N5O5	CCOC(=O)N(C)C[C@H]1[C@@H](CN(C(=O)CCCN2C=C(CO1)N=N2)[C@@H](C)CO)C		chebi:24995		lincs	LSM-24757;	;formula	C19H33N5O5
chebi:97139				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		XBPCNRNKOXKUQA-GRTAZNFBSA-N	InChI=1S/C27H32N2O5/c30-16-24-26-22(14-20(33-24)15-25(31)28-12-11-17-5-2-1-3-6-17)21-13-19(9-10-23(21)34-26)29-27(32)18-7-4-8-18/h1-3,5-6,9-10,13,18,20,22,24,26,30H,4,7-8,11-12,14-16H2,(H,28,31)(H,29,32)/t20-,22+,24+,26-/m1/s1	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCCC5=CC=CC=C5	464.554	C27H32N2O5				lincs	LSM-8518;	;formula	C27H32N2O5
chebi:71949				tyrocidine C		1348.54840	[H][C@@]1(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@]2([H])CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC1=O)C(C)C	cyclo-(D-Phe-Pro-Trp-D-Trp-Asn-Gln-Tyr-Val-Orn-Leu)	InChI=1S/C70H89N15O13/c1-38(2)30-51-63(91)83-56(32-40-14-6-5-7-15-40)70(98)85-29-13-21-57(85)68(96)82-54(34-43-37-75-48-19-11-9-17-46(43)48)65(93)80-53(33-42-36-74-47-18-10-8-16-45(42)47)64(92)81-55(35-59(73)88)66(94)76-50(26-27-58(72)87)62(90)79-52(31-41-22-24-44(86)25-23-41)67(95)84-60(39(3)4)69(97)77-49(20-12-28-71)61(89)78-51/h5-11,14-19,22-25,36-39,49-57,60,74-75,86H,12-13,20-21,26-35,71H2,1-4H3,(H2,72,87)(H2,73,88)(H,76,94)(H,77,97)(H,78,89)(H,79,90)(H,80,93)(H,81,92)(H,82,96)(H,83,91)(H,84,95)/t49-,50-,51-,52-,53+,54-,55-,56+,57-,60-/m0/s1	NJMWWUADORPGGY-AJOXBXEMSA-N	C70H89N15O13	cyclo(L-asparaginyl-L-glutaminyl-L-tyrosyl-L-valyl-L-ornithyl-L-leucyl-D-phenylalanyl-L-prolyl-L-tryptophyl-D-tryptophyl)		chebi:25903	chebi:24613		reaxys	506204;	;formula	C70H89N15O13
chebi:105368				2-[2-[[3-(1,3-benzoxazol-2-yl)anilino]-oxomethyl]phenyl]benzoic acid		C27H18N2O4	InChI=1S/C27H18N2O4/c30-25(21-12-3-1-10-19(21)20-11-2-4-13-22(20)27(31)32)28-18-9-7-8-17(16-18)26-29-23-14-5-6-15-24(23)33-26/h1-16H,(H,28,30)(H,31,32)	BOWSDTSZGFZFAM-UHFFFAOYSA-N	434.444	C1=CC=C(C(=C1)C2=CC=CC=C2C(=O)O)C(=O)NC3=CC=CC(=C3)C4=NC5=CC=CC=C5O4		chebi:22702		lincs	LSM-16731;	;formula	C27H18N2O4
chebi:51049				(R*,R*)-diepoxybutane		rel-(2R,2'R)-2,2'-bioxirane	(+-)-1,2:3,4-diepoxybutane	C4H6O2	(R*,R*)-(+-)-2,2'-bioxirane		chebi:23704		cas	298-18-0;	;formula	C4H6O2
chebi:9385				Tabernamine		InChI=1S/C40H48N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h6-12,17,22-23,29-30,32,35-36,39,41-42H,5,13-16,18-21H2,1-4H3/b24-6-/t22-,23-,29?,30+,32-,35+,36?,39-/m0/s1	CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCc1c3[nH]c2cc(ccc12)[C@H]1C[C@@H]2C([C@@H](Cc3c1[nH]c1ccccc31)N(C)C\\C2=C\\C)C(=O)OC	616.836	MTARGWPMLJBYNG-GMVPLMGASA-N	C40H48N4O2	Tabernamine				cas	59626-92-5;	;kegg	C09242;	;knapsack	C00001771;	;formula	C40H48N4O2
chebi:88379				Galactinol dihydrate		HGCURVXTXVAIIR-XIENVMDPSA-N	InChI=1S/C12H22O11.2H2O/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20;;/h2-21H,1H2;2*1H2/t2-,3+,4+,5?,6-,7+,8-,9-,10-,11?,12-;;/m1../s1	C12H26O13	(1R,2R,4S,5R)-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol dihydrate	378.328	6-beta-Galactinol	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)O)O)O)O.O.O				hmdb	HMDB11739;	;pmid	19212411;	;formula	C12H26O13
chebi:117119				N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)-3-(3,4,5-trimethoxyphenyl)-2-propenamide		WXTKKVGAQYDMKV-UHFFFAOYSA-N	InChI=1S/C24H25N3O5/c1-30-19-12-15(13-20(31-2)23(19)32-3)7-10-22(28)25-16-8-9-18-17(14-16)24(29)27-11-5-4-6-21(27)26-18/h7-10,12-14H,4-6,11H2,1-3H3,(H,25,28)	C24H25N3O5	COC1=CC(=CC(=C1OC)OC)C=CC(=O)NC2=CC3=C(C=C2)N=C4CCCCN4C3=O	435.473		chebi:23247		lincs	LSM-28566;	;formula	C24H25N3O5
chebi:80218				Enzyme N6-(lipoyl)lysine		Lipoamide-E	[*]NC(=O)CCCCC1CCSS1	C8H14NOS2	204.33300				kegg	C15972;	;formula	C8H14NOS2
chebi:64385				thiosultap(2-)		CN(C)C(CSS([O-])(=O)=O)CSS([O-])(=O)=O	thiosultap dianion	C5H11NO6S4	PYNKFIVDSJSNGL-UHFFFAOYSA-L	S,S'-[2-(dimethylamino)propane-1,3-diyl] disulfurothioate	InChI=1S/C5H13NO6S4/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)/p-2	309.40400		chebi:58619		formula	C5H11NO6S4
chebi:57994				2,3,5,6-tetrachlorobenzene-1,4-bis(olate)		C6Cl4O2	InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H/p-2	STOSPPMGXZPHKP-UHFFFAOYSA-L	[O-]c1c(Cl)c(Cl)c([O-])c(Cl)c1Cl	tetrachlorohydroquinone	tetrachlorohydroquinone(2-)	p-chloranil dianion	p-chloranil-diolate	2,3,5,6-tetrachlorobenzene-1,4-diolate	245.87500	p-chloranil-bis(olate)				reaxys	3908625;	;formula	C6Cl4O2
chebi:92472				N-[2-[(2,6-difluorophenyl)sulfonylamino]ethyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide		C16H16F2N2O6S2	C1COC2=C(O1)C=CC(=C2)S(=O)(=O)NCCNS(=O)(=O)C3=C(C=CC=C3F)F	InChI=1S/C16H16F2N2O6S2/c17-12-2-1-3-13(18)16(12)28(23,24)20-7-6-19-27(21,22)11-4-5-14-15(10-11)26-9-8-25-14/h1-5,10,19-20H,6-9H2	434.438	GHLXURDUKGBINJ-UHFFFAOYSA-N		chebi:35358		lincs	LSM-2589;	;formula	C16H16F2N2O6S2
chebi:88288				ethyl green		C.I. 42590	(alpha-(p-(Dimethylamino)phenyl)-alpha-(4-(methylimino)-2,5-cyclohexadien-1-ylidene)-p-tolyl)ethyldimethylammonium bromide methochloride	[4-([4-(dimethylamino)phenyl]{4-[ethyl(dimethyl)azaniumyl]phenyl}methylidene)cyclohexa-2,5-dien-1-ylidene](dimethyl)ammonium bromide chloride	516.944	C27H35BrClN3	InChI=1S/C27H35N3.BrH.ClH/c1-8-30(6,7)26-19-13-23(14-20-26)27(21-9-15-24(16-10-21)28(2)3)22-11-17-25(18-12-22)29(4)5;;/h9-20H,8H2,1-7H3;2*1H/q+2;;/p-2	C(C=1C=CC([N+](CC)(C)C)=CC1)(C2=CC=C(N(C)C)C=C2)=C3C=CC(=[N+](C)C)C=C3.[Br-].[Cl-]	IDAQSADEMXDTKN-UHFFFAOYSA-L	4-((4-(Dimethylamino)phenyl)(4-(dimethyliminio)cyclohexa-2,5-dien-1-ylidene)methyl)-N-ethyl-N,N-dimethylanilinium bromidechloride				cas	14855-76-6;	;reaxys	5223468;	;formula	C27H35BrClN3;	;pmid	26255700	26452869
chebi:66363				Vitex norditerpenoid 2		[H][C@@]12[C@@H](C[C@@H](C)[C@]3(CC\\C(O3)=C/C=O)[C@@]1(C)CCCC2(C)C)OC(C)=O	DTODGYVUKUZPTH-FWVSRRSQSA-N	348.47640	InChI=1S/C21H32O4/c1-14-13-17(24-15(2)23)18-19(3,4)9-6-10-20(18,5)21(14)11-7-16(25-21)8-12-22/h8,12,14,17-18H,6-7,9-11,13H2,1-5H3/b16-8+/t14-,17-,18+,20+,21-/m1/s1	C21H32O4	[(1R,3R,4R,4aS,5'E,8aS)-3,4a,8,8-tetramethyl-5'-(2-oxoethylidene)spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-yl] acetate				pmid	15577254;	;formula	C21H32O4
chebi:126380				1-[(2S,3R,4S)-2-(ethylaminomethyl)-4-(hydroxymethyl)-3-phenyl-1-azetidinyl]-2-(2-pyridinyl)ethanone		InChI=1S/C20H25N3O2/c1-2-21-13-17-20(15-8-4-3-5-9-15)18(14-24)23(17)19(25)12-16-10-6-7-11-22-16/h3-11,17-18,20-21,24H,2,12-14H2,1H3/t17-,18-,20-/m1/s1	CCNC[C@@H]1[C@H]([C@H](N1C(=O)CC2=CC=CC=N2)CO)C3=CC=CC=C3	QZAZRWPPKARUII-QWFCFKBJSA-N	C20H25N3O2	339.432				lincs	LSM-37945;	;formula	C20H25N3O2
chebi:133151				Methyl-beta-cyclodextrin				chebi:495055		cas	128446-36-6;	;pmid	26456025;	;formula	
chebi:37931				10H-phenothiazine		N1c2ccccc2Sc2ccccc12	199.27260	phenothiazine	10H-phenothiazine	WJFKNYWRSNBZNX-UHFFFAOYSA-N	C12H9NS	dibenzo-1,4-thiazine	InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H	10H-Phenothiazin		chebi:37932		wikipedia	Phenothiazine;	;beilstein	143237;	;lincs	LSM-3324;	;formula	C12H9NS;	;cas	92-84-2;	;reaxys	143237;	;pmid	26661932	25382702
chebi:108891				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		RIHRPLOFFJCHJI-BSRJHKFKSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CNC)[C@@H](C)CO	439.548	InChI=1S/C25H33N3O4/c1-17-15-28(18(2)16-29)25(31)13-20-12-21(9-10-22(20)32-23(17)14-26-3)27-24(30)11-19-7-5-4-6-8-19/h4-10,12,17-18,23,26,29H,11,13-16H2,1-3H3,(H,27,30)/t17-,18-,23-/m0/s1	C25H33N3O4		chebi:22160		lincs	LSM-20290;	;formula	C25H33N3O4
chebi:84699				beta-D-glucosyl-(1<->1')-N-[(15Z)-tetracosenoyl]sphinganine		N-(15Z-tetracosenoyl)-1-beta-glucosyl-sphinganine	C48H92O9	[C@H]1([C@H](O[C@@H](OC[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)OC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)O	C24:1DH GlcCer	(2S,3R)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadecan-2-yl (15Z)-tetracos-15-enoate	InChI=1S/C48H92O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(51)56-43(40-55-48-47(54)46(53)45(52)42(39-49)57-48)41(50)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,41-43,45-50,52-54H,3-16,19-40H2,1-2H3/b18-17-/t41-,42-,43+,45-,46+,47-,48-/m1/s1	813.241	PILSZEMZSHRMJE-LYJGOOIMSA-N	GlcCer(d18:0/24:1(15Z))		chebi:82919		formula	C48H92O9;	;lipid_maps_instance	LMSP0501AA22
chebi:124504				1-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		516.632	C30H36N4O4	HYMZOYYGWSDRHJ-XJGOYTCSSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO	InChI=1S/C30H36N4O4/c1-21-17-34(22(2)20-35)29(36)26-16-25(32-30(37)31-24-12-8-5-9-13-24)14-15-27(26)38-28(21)19-33(3)18-23-10-6-4-7-11-23/h4-16,21-22,28,35H,17-20H2,1-3H3,(H2,31,32,37)/t21-,22-,28+/m1/s1				lincs	LSM-35946;	;formula	C30H36N4O4
chebi:57289				blasticidin S(1+)		423.44630	CN(CC[C@H]([NH3+])CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)n1ccc(N)nc1=O)C(N)=[NH2+]	C17H27N8O5	InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/p+1/t9-,10-,13+,14-/m0/s1	4-amino-1-(4-{[(3S)-3-ammonio-5-{[ammonio(imino)methyl](methyl)amino}pentanoyl]amino}-2,3,4-trideoxy-beta-D-erythro-hex-2-enopyranosyluronosyl)pyrimidin-2(1H)-one	blasticidin S	CXNPLSGKWMLZPZ-ZNIXKSQXSA-O		chebi:60251		metacyc	BLASTICIDIN-S;	;formula	C17H27N8O5
chebi:105408				N-[4-[[(2-methyl-3-indolylidene)methylhydrazo]-oxomethyl]phenyl]propanamide		InChI=1S/C20H20N4O2/c1-3-19(25)23-15-10-8-14(9-11-15)20(26)24-21-12-17-13(2)22-18-7-5-4-6-16(17)18/h4-12,21H,3H2,1-2H3,(H,23,25)(H,24,26)	C20H20N4O2	348.399	AKGOZNUSTWKZEI-UHFFFAOYSA-N	CCC(=O)NC1=CC=C(C=C1)C(=O)NNC=C2C(=NC3=CC=CC=C32)C		chebi:48470		lincs	LSM-16771;	;formula	C20H20N4O2
chebi:29447				thiofulminate		CNS	58.08344	carbidosulfidonitrate(1-)	[SNC](-)	S=N#[C-]	InChI=1S/CNS/c1-2-3/q-1	JNWCKEGWRGOUEI-UHFFFAOYSA-N				beilstein	3661080;	;gmelin	163971;	;formula	CNS
chebi:117262				1-(3-methylphenyl)-3-(1-phenylpropylideneamino)thiourea		297.420	C17H19N3S	CCC(=NNC(=S)NC1=CC=CC(=C1)C)C2=CC=CC=C2	InChI=1S/C17H19N3S/c1-3-16(14-9-5-4-6-10-14)19-20-17(21)18-15-11-7-8-13(2)12-15/h4-12H,3H2,1-2H3,(H2,18,20,21)	YXRSTZXRGIBZBD-UHFFFAOYSA-N				lincs	LSM-28711;	;formula	C17H19N3S
chebi:116333				N-cyclohexyl-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c][1]benzopyran-7-yl)oxy]acetamide		FHLRZZYYBVEOLL-UHFFFAOYSA-N	C20H23NO4	C1CCC(CC1)NC(=O)COC2=CC3=C(C=C2)C4=C(CCC4)C(=O)O3	InChI=1S/C20H23NO4/c22-19(21-13-5-2-1-3-6-13)12-24-14-9-10-16-15-7-4-8-17(15)20(23)25-18(16)11-14/h9-11,13H,1-8,12H2,(H,21,22)	341.402				lincs	LSM-27787;	;formula	C20H23NO4
chebi:113467				(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		XSAFYGBYABXFOO-SXWKCWPCSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)C)N=N2)[C@@H](C)CO	C24H37N5O3	443.583	InChI=1S/C24H37N5O3/c1-18-7-9-21(10-8-18)13-27(4)15-23-19(2)12-29(20(3)16-30)24(31)6-5-11-28-14-22(17-32-23)25-26-28/h7-10,14,19-20,23,30H,5-6,11-13,15-17H2,1-4H3/t19-,20-,23+/m0/s1		chebi:24995		lincs	LSM-24874;	;formula	C24H37N5O3
chebi:78221				monoacylglycero-3-phospho-L-serine(1-)		C6H11NO8PR2	[NH3+][C@@H](COP([O-])(=O)OCC(CO[*])O[*])C([O-])=O		chebi:62643		formula	C6H11NO8PR2
chebi:98403				2-[(1R,3S,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		C26H33N3O6	YCZDHCVCWSKGTE-YESOXSADSA-N	483.558	InChI=1S/C26H33N3O6/c1-29(2)14-25(32)28-17-8-9-22-19(10-17)20-11-18(34-23(15-30)26(20)35-22)12-24(31)27-13-16-6-4-5-7-21(16)33-3/h4-10,18,20,23,26,30H,11-15H2,1-3H3,(H,27,31)(H,28,32)/t18-,20+,23+,26-/m0/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=C4OC		chebi:22475		lincs	LSM-9782;	;formula	C26H33N3O6
chebi:105301				6-(nitrosomethylidene)-N-(2-oxolanylmethyl)-1H-pyridine-3-carboxamide		InChI=1S/C12H15N3O3/c16-12(14-8-11-2-1-5-18-11)9-3-4-10(7-15-17)13-6-9/h3-4,6-7,11,13H,1-2,5,8H2,(H,14,16)	249.266	C12H15N3O3	C1CC(OC1)CNC(=O)C2=CNC(=CN=O)C=C2	JEAWJOAWWCISHO-UHFFFAOYSA-N				lincs	LSM-16664;	;formula	C12H15N3O3
chebi:80413				(2S,2'S)-Oscillol 2,2'-di(alpha-L-fucoside)		C52H76O12	893.15260	InChI=1S/C52H76O12/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-41(51(9,10)59)63-49-47(57)45(55)43(53)39(7)61-49)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-42(52(11,12)60)64-50-48(58)46(56)44(54)40(8)62-50/h13-32,39-50,53-60H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+/t39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-/m0/s1	C[C@@H]1O[C@@H](O[C@@H](\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O)C(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O	ZYYNEJWFGGVJQZ-ASFDWNNCSA-N				kegg	C16275;	;formula	C52H76O12
chebi:60761				5-fluoro-2'-deoxyuridine		Fluorodeoxyuridine	floxiridina	Floxuridine	FdU	floxuridine	5-Fluorodeoxyuridine	Fluoruridine Deoxyribose	5-Fluoro-2-desoxyuridine	5-Fluorouracil deoxyriboside	Fluoruridine deoxyribose	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O	Deoxyfluorouridine	beta-5-Fluoro-2'-deoxyuridine	ODKNJVUHOIMIIZ-RRKCRQDMSA-N	1beta-D-2'-Deoxyribofuranosyl-5-flurouracil	C9H11FN2O5	1-(2-Deoxy-beta-D-ribofuranosyl)-5-fluorouracil	5FDU	5-Fluorouracil 2'-deoxyriboside	floxuridinum	InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1	246.19240	1-beta-D-2'-Deoxyribofuranosyl-5-flurouracil	2'-Deoxy-5-fluorouridine	Floxuridin	5-fluoro-2'-deoxyuridine		chebi:19255		wikipedia	Floxuridine;	;lincs	LSM-5588;	;kegg	D04197	C11736;	;hmdb	HMDB14467;	;formula	C9H11FN2O5;	;cas	50-91-9;	;drugbank	DB00322;	;pmid	12520460	3950402	19917528	19744858	20363130	20218622	20391188;	;reaxys	90221
chebi:97296				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-3-carboxamide		C1CCN(CC1)CCNC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3	C21H30N4O4	402.488	VGDFEWNPUKUXSQ-CEXWTWQISA-N	InChI=1S/C21H30N4O4/c26-15-19-18(24-21(28)16-5-4-8-22-14-16)7-6-17(29-19)13-20(27)23-9-12-25-10-2-1-3-11-25/h4-8,14,17-19,26H,1-3,9-13,15H2,(H,23,27)(H,24,28)/t17-,18+,19-/m1/s1		chebi:25529		lincs	LSM-8675;	;formula	C21H30N4O4
chebi:84937				ethyl (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate		358.55730	InChI=1S/C24H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-23H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-	VCSQUSNNIFZJAP-AAQCHOMXSA-N	ethyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate	CCOC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	C24H38O2		chebi:13209		reaxys	18323505;	;formula	C24H38O2
chebi:66949				nucleoside 3'-phosphate(2-)		C5H8O7PR	3'-ribonucleotide(2-)	a nucleoside 3'-phosphate	OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])([O-])=O				metacyc	3-Prime-Ribonucleoside-Monophosphates;	;formula	C5H8O7PR
chebi:102451				N-[(5S,6S,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzenesulfonamide		WUHLCXCEWBJVDE-MWXNICTNSA-N	C31H38FN3O6S	599.716	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4F	InChI=1S/C31H38FN3O6S/c1-21-17-35(18-23-9-6-7-12-28(23)32)22(2)20-41-29-15-24(13-14-27(29)31(36)34(3)19-30(21)40-5)33-42(37,38)26-11-8-10-25(16-26)39-4/h6-16,21-22,30,33H,17-20H2,1-5H3/t21-,22-,30+/m0/s1		chebi:24995		lincs	LSM-13802;	;formula	C31H38FN3O6S
chebi:110732				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C	BHMAENWMFITTIK-BSRJHKFKSA-N	497.588	InChI=1S/C26H35N5O5/c1-6-7-24(32)29-19-8-9-22-20(12-19)25(33)30(4)15-23(35-5)17(2)14-31(18(3)16-36-22)26(34)21-13-27-10-11-28-21/h8-13,17-18,23H,6-7,14-16H2,1-5H3,(H,29,32)/t17-,18-,23-/m0/s1	C26H35N5O5		chebi:24995		lincs	LSM-22176;	;formula	C26H35N5O5
chebi:68677				dTDP-4-acetamido-4,6-dideoxy-alpha-D-glucose		thymidine 5'-{3-[4-acetamido-4,6-dideoxy-alpha-D-glucopyranosyl] dihydrogen diphosphate}	InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13-,14+,15-,17-/m1/s1	C18H29N3O15P2	589.38150	YHXQWYBLXUELDA-XGEGERJZSA-N	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O		chebi:28294		kegg	C06018;	;formula	C18H29N3O15P2
chebi:93947				N-[(5-nitro-2-thiophenyl)methylideneamino]-2-pyridinecarboxamide		C11H8N4O3S	C1=CC=NC(=C1)C(=O)NN=CC2=CC=C(S2)[N+](=O)[O-]	ZTWGHFOIOBUKEQ-UHFFFAOYSA-N	InChI=1S/C11H8N4O3S/c16-11(9-3-1-2-6-12-9)14-13-7-8-4-5-10(19-8)15(17)18/h1-7H,(H,14,16)	276.273		chebi:26420	chebi:33859		lincs	LSM-4528;	;formula	C11H8N4O3S
chebi:35996				penems		penems	2,3-didehydropenams		chebi:27933		wikipedia	Penem;	;formula	
chebi:93210				5-(benzenesulfonyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-thiophenesulfonamide		545.500	InChI=1S/C19H13F6NO5S3/c20-18(21,22)17(27,19(23,24)25)12-6-8-13(9-7-12)26-34(30,31)16-11-10-15(32-16)33(28,29)14-4-2-1-3-5-14/h1-11,26-27H	C19H13F6NO5S3	FQQVFIQHLGMGEM-UHFFFAOYSA-N	C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(S2)S(=O)(=O)NC3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O		chebi:35358		lincs	LSM-3542;	;formula	C19H13F6NO5S3
chebi:78426				1-(3-O-sulfo-beta-D-galactosyl-(1->4)-beta-D-glucosyl)-N-acylsphingosine(1-)		C31H55NO16SR	3-O-sulfo-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1)-ceramide(1-)	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	beta-D-3-sulfogalactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	lactosylceramide sulfate(1-)	3-sulfo-lactosyl-N-acylsphingosine(1-)		chebi:90163		formula	C31H55NO16SR
chebi:52381				hexadec-2-enoyl-CoA		2-hexadecenoyl-coenzyme A	hexadec-2-enoyl-coenzyme A	InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1	C16:1 n-14 CoA	[H]C(CCCCCCCCCCCCC)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	JUPAQFRKPHPXLD-BBECNAHFSA-N	C37H64N7O17P3S	2-hexadecenoyl-CoA	1003.92700		chebi:24549	chebi:85348		pmid	9920399	2166037	3778460	18670371	10085244;	;formula	C37H64N7O17P3S
chebi:90193				2,5-bis(2-hydroxyethylamino)-3,6-diaziridinylbenzoquinone		NSC 224070	C14H20N4O4	InChI=1S/C14H20N4O4/c19-7-1-15-9-11(17-3-4-17)14(22)10(16-2-8-20)12(13(9)21)18-5-6-18/h15-16,19-20H,1-8H2	NSC-224070	3,6-bis((2-hydroxyethyl)amino)-2,5-diaziridinyl-1,4-benzoquinone	2,5-bis(2-hydroxyethylamino)-3,6-diaziridinyl-p-benzoquinone	308.334	MXNZCIQNSJMZST-UHFFFAOYSA-N	2,5-bis(aziridin-1-yl)-3,6-bis[(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione	BZQ	C1(=C(C(C(=C(C1=O)N2CC2)NCCO)=O)N3CC3)NCCO	2,5-bis(2-hydroxyethylamino)-3,6-diaziridinyl-1,4-benzoquinone	2,5-diaziridinyl-3,6-bis(2-hydroxyethylamino)-1,4-benzoquinone		chebi:47989	chebi:15734	chebi:132124		cas	59886-54-3;	;reaxys	6153805;	;formula	C14H20N4O4;	;pmid	9022802	3838738	7646550	2930592	2138904
chebi:113286				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		459.583	InChI=1S/C24H37N5O4/c1-18-12-29(19(2)16-30)24(31)6-5-11-28-14-21(25-26-28)17-33-23(18)15-27(3)13-20-7-9-22(32-4)10-8-20/h7-10,14,18-19,23,30H,5-6,11-13,15-17H2,1-4H3/t18-,19-,23-/m0/s1	C24H37N5O4	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)OC)N=N2)[C@@H](C)CO	DSHXGOUIOHRIOZ-YDHSSHFGSA-N		chebi:24995		lincs	LSM-24697;	;formula	C24H37N5O4
chebi:130993				1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		InChI=1S/C26H31N3O4/c1-17(31)29-15-26(16-29)14-28(12-18-5-7-19(32-3)8-6-18)23(13-30)25-24(26)21-10-9-20(33-4)11-22(21)27(25)2/h5-11,23,30H,12-16H2,1-4H3/t23-/m1/s1	CC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CC=C(C=C5)OC	KGEFONGMHZUKCP-HSZRJFAPSA-N	449.543	C26H31N3O4				lincs	LSM-42541;	;formula	C26H31N3O4
chebi:45163		chebi:45160	chebi:29212		disulfate(2-)		VFNGKCDDZUSWLR-UHFFFAOYSA-L	InChI=1S/H2O7S2/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2	PYROSULFATE	disulfate ion	mu-oxido-bis(trioxidosulfate)(2-)	[O-]S(=O)(=O)OS([O-])(=O)=O	O7S2	176.12780	[O3SOSO3](2-)	[S2O7](2-)	disulfate				cas	16057-15-1;	;pdbechem	PSL;	;formula	O7S2	176.12780
chebi:126715				N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		InChI=1S/C36H46ClN5O7S/c1-24-21-42(25(2)23-43)36(46)20-26-19-28(39-34(44)11-5-4-6-12-35(45)40-31-10-8-7-9-30(31)38)15-18-32(26)49-33(24)22-41(3)50(47,48)29-16-13-27(37)14-17-29/h7-10,13-19,24-25,33,43H,4-6,11-12,20-23,38H2,1-3H3,(H,39,44)(H,40,45)/t24-,25+,33+/m0/s1	C36H46ClN5O7S	ZPDAXSAOPWEADL-JQASONJCSA-N	728.300	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO		chebi:35358		lincs	LSM-38278;	;formula	C36H46ClN5O7S
chebi:76379				G12		4080.49950	C120H145N60O82P11	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](COP(O)(=O)O[C@@H]%11[C@@H](COP(O)(=O)O[C@@H]%12[C@@H](CO)O[C@H]([C@@H]%12O)n%12cnc%13c%12nc(N)[nH]c%13=O)O[C@H]([C@@H]%11O)n%11cnc%12c%11nc(N)[nH]c%12=O)O[C@H]([C@@H]%10O)n%10cnc%11c%10nc(N)[nH]c%11=O)O[C@H]([C@@H]9O)n9cnc%10c9nc(N)[nH]c%10=O)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)O[C@H]([C@@H]7O)n7cnc8c7nc(N)[nH]c8=O)O[C@H]([C@@H]6O)n6cnc7c6nc(N)[nH]c7=O)O[C@H]([C@@H]5O)n5cnc6c5nc(N)[nH]c6=O)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O	WMNPPTFIWBUUQT-NAWIUCTOSA-N	(GMP)12	single-stranded G12	GpGpGpGpGpGpGpGpGpGpGpGp	InChI=1S/C120H145N60O82P11/c121-109-145-73-37(85(195)157-109)133-13-169(73)97-50(183)49(182)26(241-97)2-229-263(207,208)253-63-28(243-99(52(63)185)171-15-135-39-75(171)147-111(123)159-87(39)197)4-231-265(211,212)255-65-30(245-101(54(65)187)173-17-137-41-77(173)149-113(125)161-89(41)199)6-233-267(215,216)257-67-32(247-103(56(67)189)175-19-139-43-79(175)151-115(127)163-91(43)201)8-235-269(219,220)259-69-34(249-105(58(69)191)177-21-141-45-81(177)153-117(129)165-93(45)203)10-237-271(223,224)261-71-36(251-107(60(71)193)179-23-143-47-83(179)155-119(131)167-95(47)205)12-239-273(227,228)262-72-35(250-108(61(72)194)180-24-144-48-84(180)156-120(132)168-96(48)206)11-238-272(225,226)260-70-33(248-106(59(70)192)178-22-142-46-82(178)154-118(130)166-94(46)204)9-236-270(221,222)258-68-31(246-104(57(68)190)176-20-140-44-80(176)152-116(128)164-92(44)202)7-234-268(217,218)256-66-29(244-102(55(66)188)174-18-138-42-78(174)150-114(126)162-90(42)200)5-232-266(213,214)254-64-27(242-100(53(64)186)172-16-136-40-76(172)148-112(124)160-88(40)198)3-230-264(209,210)252-62-25(1-181)240-98(51(62)184)170-14-134-38-74(170)146-110(122)158-86(38)196/h13-36,49-72,97-108,181-194H,1-12H2,(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H3,121,145,157,195)(H3,122,146,158,196)(H3,123,147,159,197)(H3,124,148,160,198)(H3,125,149,161,199)(H3,126,150,162,200)(H3,127,151,163,201)(H3,128,152,164,202)(H3,129,153,165,203)(H3,130,154,166,204)(H3,131,155,167,205)(H3,132,156,168,206)/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-/m1/s1	guanosine12				pmid	3771789;	;formula	C120H145N60O82P11
chebi:105823				1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-nitrophenyl)prop-2-enyl]piperazine		C1CN(CCN1CC=CC2=CC=CC=C2[N+](=O)[O-])CC3=CC4=C(C=C3)OCO4	InChI=1S/C21H23N3O4/c25-24(26)19-6-2-1-4-18(19)5-3-9-22-10-12-23(13-11-22)15-17-7-8-20-21(14-17)28-16-27-20/h1-8,14H,9-13,15-16H2	C21H23N3O4	381.426	VQLQAWVTLLYPRG-UHFFFAOYSA-N				lincs	LSM-17184;	;formula	C21H23N3O4
chebi:69698				Pestalospirane A		C[C@H]1O[C@]2(OCc3c(O)cccc3C=C2)[C@@H](C)O[C@@]11OCc2c(O)cccc2C=C1	GWADQOOKXMSEMY-TVKIDPOGSA-N	InChI=1S/C24H24O6/c1-15-23(11-9-17-5-3-7-21(25)19(17)13-27-23)30-16(2)24(29-15)12-10-18-6-4-8-22(26)20(18)14-28-24/h3-12,15-16,25-26H,13-14H2,1-2H3/t15-,16-,23-,24+/m1/s1	C24H24O6	408.44380				pmid	21942847;	;formula	C24H24O6
chebi:37609				butatriene		52.07456	C=C=C=C	WHVXVDDUYCELKP-UHFFFAOYSA-N	InChI=1S/C4H4/c1-3-4-2/h1-2H2	1,2,3-butatriene	C4H4	buta-1,2,3-triene	CH2=C=C=CH2				beilstein	1718757;	;cas	2873-50-9;	;formula	C4H4
chebi:133802				beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc		beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->6)]-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucose	Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3(Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-6)Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta	MLAJUCULHLHZRL-NSRGWXKESA-N	C78H132O66	2125.846	beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-{6-O-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl]-beta-D-glucopyranosyl}-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O[C@@H]%13[C@H]([C@@H](O[C@@H]([C@H]%13O)CO)O)O)O)O)O)O)O)O)O	InChI=1S/C78H132O66/c79-1-14-27(91)40(104)42(106)68(123-14)135-57-31(95)18(5-83)127-72(46(57)110)139-60-34(98)21(8-86)126-71(49(60)113)137-56-30(94)17(4-82)122-67(45(56)109)120-13-26-39(103)65(144-77-52(116)63(37(101)24(11-89)132-77)142-75-50(114)61(35(99)22(9-87)130-75)140-73-47(111)58(32(96)19(6-84)128-73)136-69-43(107)41(105)28(92)15(2-80)124-69)54(118)78(133-26)143-64-38(102)25(12-90)131-76(53(64)117)141-62-36(100)23(10-88)129-74(51(62)115)138-59-33(97)20(7-85)125-70(48(59)112)134-55-29(93)16(3-81)121-66(119)44(55)108/h14-119H,1-13H2/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66-,67-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+/m1/s1	beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose	beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-{6-O-[beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl]-beta-D-glucosyl}-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucose		chebi:28793		pmid	27624963;	;formula	C78H132O66
chebi:28024		chebi:3968	chebi:23422		cyanic acid		hydrogen nitridooxocarbonate	InChI=1S/CHNO/c2-1-3/h3H	Cyansaeure	CHNO	Zyansaeure	XLJMAIOERFSOGZ-UHFFFAOYSA-N	HOCN	[C(N)OH]	Cyanic acid	nitridooxocarbonic acid	OC#N	hydroxidonitridocarbon	43.02478				beilstein	1732479;	;cas	420-05-3	71000-82-3;	;kegg	C01417;	;gmelin	839;	;formula	CHNO
chebi:95351				5-[(3aS,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid		CC#CCC(C)[C@@H](C=CC1[C@@H](C[C@H]2[C@@H]1CC(=CCCCC(=O)O)C2)O)O	360.488	C22H32O4	HIFJCPQKFCZDDL-NYBPDPFASA-N	InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/t15?,17-,18?,19-,20+,21+/m0/s1		chebi:26347		lincs	LSM-6727;	;formula	C22H32O4
chebi:81854				Bentazone-sodium		C10H11N2NaO3S	InChI=1S/C10H12N2O3S.Na/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15;/h3-7H,1-2H3,(H,11,13);/q;+1/p-1	262.26100	[Na+].CC(C)N1C(=O)c2ccccc2[N-]S1(=O)=O	NCLRGQCNIDLTDW-UHFFFAOYSA-M				cas	50723-80-3;	;kegg	C18594;	;formula	C10H11N2NaO3S
chebi:113193				3-(1-azepanyl)-2-[(3-fluorophenyl)hydrazinylidene]-3-iminopropanenitrile		InChI=1S/C15H18FN5/c16-12-6-5-7-13(10-12)19-20-14(11-17)15(18)21-8-3-1-2-4-9-21/h5-7,10,18-19H,1-4,8-9H2	C15H18FN5	287.336	TXVKMIKESSPRPB-UHFFFAOYSA-N	C1CCCN(CC1)C(=N)C(=NNC2=CC(=CC=C2)F)C#N				lincs	LSM-24604;	;formula	C15H18FN5
chebi:37054				3-hydroxybutyrate		C4H7O3	3-OH butyrate	beta-hydroxy-n-butyrate	InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1	DL-3-hydroxybutyrate	beta-hydroxybutanoate	3-OH-butyrate	CC(O)CC([O-])=O	WHBMMWSBFZVSSR-UHFFFAOYSA-M	3-hydroxybutanoate	103.09658		chebi:84196		beilstein	4127635;	;reaxys	4127635;	;formula	C4H7O3
chebi:87054				4alpha-formyl-5alpha-cholest-8-en-3beta-ol		(3beta,4alpha,5alpha)-3-hydroxycholest-8-ene-4-carbaldehyde	MHYWFGFPMGLYBL-NUESBDPTSA-N	3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carbaldehyde	414.66360	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)[C@@H]1CC3	4alpha-formyl-5alpha-cholest-8-en-3beta-ol	InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h17-19,21-24,26,30H,6-16H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1	C28H46O2		chebi:131565	chebi:35348		hmdb	HMDB12169;	;metacyc	CPD-8618;	;formula	C28H46O2;	;lipid_maps_instance	LMST01010231
chebi:81631				11,12-Dihydroxybenzo[a]pyrene		Oc1c(O)c2c3ccccc3cc3ccc4cccc1c4c23	Benzo[a]pyrene-11,12-diol	InChI=1S/C20H12O2/c21-19-15-7-3-5-11-8-9-13-10-12-4-1-2-6-14(12)18(20(19)22)17(13)16(11)15/h1-10,21-22H	284.30810	PDJGMYRLJBMBHN-UHFFFAOYSA-N	C20H12O2				cas	65277-41-0;	;kegg	C18280;	;formula	C20H12O2
chebi:88105				3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid		3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid	C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)O)[H])C	BHQCQFFYRZLCQQ-UXWVVXDJSA-N	3-epicholic acid	3beta-cholic acid	C24H40O5	(3beta,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid	isocholic acid	3-epi-cholic acid	InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1	408.572		chebi:27114	chebi:36836	chebi:3098		hmdb	HMDB00419;	;formula	C24H40O5;	;lipid_maps_instance	LMST04010086;	;cas	3338-16-7;	;pmid	3778926	26192599	3468121;	;reaxys	3222497
chebi:114999				2-[9-(4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid		381.423	COC1=CC=C(C=C1)C2C3=C(CCCC3=O)N(C4=C2C(=O)CCC4)CC(=O)O	InChI=1S/C22H23NO5/c1-28-14-10-8-13(9-11-14)20-21-15(4-2-6-17(21)24)23(12-19(26)27)16-5-3-7-18(25)22(16)20/h8-11,20H,2-7,12H2,1H3,(H,26,27)	C22H23NO5	ZEKRPRCRYHOKQK-UHFFFAOYSA-N				lincs	LSM-26461;	;formula	C22H23NO5
chebi:109835				3-methyl-6-prop-2-enoxy-[1,2,4]triazolo[4,3-b]pyridazine		CC1=NN=C2N1N=C(C=C2)OCC=C	MKDUMAXIYMQOCJ-UHFFFAOYSA-N	InChI=1S/C9H10N4O/c1-3-6-14-9-5-4-8-11-10-7(2)13(8)12-9/h3-5H,1,6H2,2H3	C9H10N4O	190.202				lincs	LSM-21263;	;formula	C9H10N4O
chebi:28189		chebi:24901	chebi:6026		isomaltose		OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	(Glc)2	C12H22O11	InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1	alpha-D-glucosyl-(1->6)-D-glucose	Hunterioside	DLRVVLDZNNYCBX-RTPHMHGBSA-N	6-O-alpha-D-glucopyranosyl-D-glucopyranose	alpha-D-glucopyranosyl-(1->6)-D-glucopyranose	alpha-D-Glcp-(1->6)-D-Glcp	alpha-D-Glc-(1->6)-D-Glc	Isomaltose	342.29650	Brachiose				wikipedia	Isomaltose;	;kegg	G01318	C00252;	;hmdb	HMDB02923;	;formula	C12H22O11;	;pmid	18551697	15856492	8179179	3480987	18552181	19508914	9987646	7573970	2526680	8003622	10649708	17439666	18551581	18553698	8890914	12420145	2279245;	;knapsack	C00018660;	;reaxys	1292775
chebi:128697				N-[(2S,3S)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		C30H41N5O7	InChI=1S/C30H41N5O7/c1-19-15-35(20(2)17-36)29(38)23-13-21(31-28(37)7-6-12-33(3)4)8-10-24(23)42-27(19)16-34(5)30(39)32-22-9-11-25-26(14-22)41-18-40-25/h8-11,13-14,19-20,27,36H,6-7,12,15-18H2,1-5H3,(H,31,37)(H,32,39)/t19-,20-,27+/m0/s1	GRQQCURPJJKOPI-OWOAZTCBSA-N	583.677	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO				lincs	LSM-40251;	;formula	C30H41N5O7
chebi:99947				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]ethyl]-3-oxanyl]-3-pyridinecarboxamide		466.454	C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)NC2=CC=C(C=C2)C(F)(F)F)CO)NC(=O)C3=CN=CC=C3	C22H25F3N4O4	JHFKDWZHMFMOKL-FHWLQOOXSA-N	InChI=1S/C22H25F3N4O4/c23-22(24,25)15-3-5-16(6-4-15)28-21(32)27-11-9-17-7-8-18(19(13-30)33-17)29-20(31)14-2-1-10-26-12-14/h1-6,10,12,17-19,30H,7-9,11,13H2,(H,29,31)(H2,27,28,32)/t17-,18-,19-/m0/s1				lincs	LSM-11326;	;formula	C22H25F3N4O4
chebi:127509				2-[(1S,3S,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		C28H26F3N3O5	InChI=1S/C28H26F3N3O5/c29-16-5-7-21(30)15(9-16)13-32-26(36)12-18-11-20-19-10-17(6-8-24(19)39-27(20)25(14-35)38-18)33-28(37)34-23-4-2-1-3-22(23)31/h1-10,18,20,25,27,35H,11-14H2,(H,32,36)(H2,33,34,37)/t18-,20-,25-,27+/m0/s1	541.519	RACQFZFWZFTGGO-ZLCUHAMRSA-N	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC5=C(C=CC(=C5)F)F				lincs	LSM-39067;	;formula	C28H26F3N3O5
chebi:31013				cerotate		hexacosanoate	C26H51O2	XMHIUKTWLZUKEX-UHFFFAOYSA-M	CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O	cerylate	395.68190	cerotate	InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)/p-1	cerate	ceratinate	n-hexacosanoate	CH3-[CH2]24-COO(-)	cerinate		chebi:58950	chebi:78129		gmelin	374171;	;formula	C26H51O2;	;pmid	3244051
chebi:63879				ethylammonium acetate		ethanaminium acetate	ethylammonium ethanoate	ethanaminium ethanoate	CC[NH3+].CC([O-])=O	QRMKTNANRJCRCY-UHFFFAOYSA-N	105.13560	C4H11NO2	ethylamine acetic acid salt	InChI=1S/C2H7N.C2H4O2/c1-2-3;1-2(3)4/h2-3H2,1H3;1H3,(H,3,4)				formula	C4H11NO2
chebi:133152				2-bromohexadecanoic acid		2-bromo-hexadecanoic acid	hexadecanoic acid, 2-bromo-	2-bromohexadecanoic acid	InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)	C16H31BrO2	DPRAYRYQQAXQPE-UHFFFAOYSA-N	CCCCCCCCCCCCCCC(C(=O)O)Br	2-bromopalmitic acid	alpha-bromopalmitic acid	335.320		chebi:61709	chebi:59202	chebi:15904		pmid	9022756;	;cas	18263-25-7;	;reaxys	1726517;	;formula	C16H31BrO2;	;lipid_maps_instance	LMFA01090011
chebi:101378				2-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		FQDNKYOBJJPTQR-KHCICDEESA-N	484.589	C26H36N4O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3	InChI=1S/C26H36N4O5/c1-18-13-30(14-21-8-6-7-11-27-21)19(2)16-35-23-10-9-20(28-25(31)17-33-4)12-22(23)26(32)29(3)15-24(18)34-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,28,31)/t18-,19-,24-/m1/s1		chebi:24995		lincs	LSM-12742;	;formula	C26H36N4O5
chebi:49261				3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA		QDXKTBIXZUTNGC-CRVKRRNDSA-N	3-hydroxycyclohex-1,5-diene-1-carboxy-CoA	3-hydroxycyclohexa-1,5-diene-1-carbonyl-coenzymeA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxycyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	889.65674	InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-4,10,13-14,16-17,20-22,26,36,38-39H,5-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,20-,21-,22+,26-/m1/s1	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC(O)CC=C1	3-hydroxycyclohex-1,5-diene-1-carboxy-coenzyme A	C28H42N7O18P3S		chebi:62618		formula	C28H42N7O18P3S
chebi:101499				1-(3-chlorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		WJKSFTDVZIMVMK-VVBPWWLESA-N	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C	474.981	C24H31ClN4O4	InChI=1S/C24H31ClN4O4/c1-15-12-26-16(2)14-33-21-9-8-19(11-20(21)23(30)29(3)13-22(15)32-4)28-24(31)27-18-7-5-6-17(25)10-18/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22+/m1/s1		chebi:24995		lincs	LSM-12862;	;formula	C24H31ClN4O4
chebi:80006				Kynostatin 272		InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1	NJBBLOIWMSYVCQ-VZTVMPNDSA-N	667.83900	C33H41N5O6S2	CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C	KNI-272		chebi:16670		cas	147318-81-8;	;kegg	C15655;	;formula	C33H41N5O6S2
chebi:8455				proguanil		CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1	Chloroguanide	1-(p-chlorophenyl)-5-isopropylbiguanide	Chlorguanide	proguanilum	SSOLNOMRVKKSON-UHFFFAOYSA-N	N-(4-chlorophenyl)-N'-(propan-2-yl)imidodicarbonimidic diamide	InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)	proguanil	253.73100	C11H16ClN5	N-(4-Chlorophenyl)-N'-(isopropyl)-imidodicarbonimidic diamide				wikipedia	Proguanil;	;cas	500-92-5;	;lincs	LSM-2618;	;kegg	D08428	C07631;	;hmdb	HMDB15263;	;formula	C11H16ClN5;	;beilstein	2811599;	;drugbank	DB01131;	;pmid	8866915	15504827	10348748	10848923;	;reaxys	2811599
chebi:62353				alpha-D-Glcp-(1->2)-beta-D-Galp		HIWPGCMGAMJNRG-SOEYAOMHSA-N	C12H22O11	alpha-D-glucosyl-(1->2)-beta-D-galactose	alpha-D-glucopyranosyl-(1->2)-beta-D-galactopyranose	alpha-D-Glc-(1->2)-beta-D-Gal	342.29650	alphaGlc(1->2)betaGal	InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10-,11-,12-/m1/s1	OC[C@H]1O[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O	2-O-alpha-D-glucopyranosyl-beta-D-galactopyranose				pmid	7521740;	;formula	C12H22O11
chebi:68801				mollicellin B		InChI=1S/C21H18O7/c1-9-5-12(23)11(8-22)19-16(9)20(25)27-18-10(2)17-13(24)7-21(3,4)28-14(17)6-15(18)26-19/h5-6,8,23H,7H2,1-4H3	OMOOHFQAZTVBPK-UHFFFAOYSA-N	C21H18O7	382.36340	10-hydroxy-2,2,5,8-tetramethyl-4,7-dioxo-3,4-dihydro-2H,7H-chromeno[7,6-b][1,4]benzodioxepine-11-carbaldehyde	Cc1cc(O)c(C=O)c2Oc3cc4OC(C)(C)CC(=O)c4c(C)c3OC(=O)c12		chebi:17478	chebi:75939		chemspider	134711;	;hmdb	HMDB33340;	;pmid	19663417;	;formula	C21H18O7;	;reaxys	19895965
chebi:32018				Piroheptine hydrochloride		Trimol (TN)	Piroheptine hydrochloride	C22H25N.HCl				cas	16378-22-6;	;kegg	D01231;	;formula	C22H25N.HCl
chebi:108994				4-chloro-1-methyl-5-pyrazolo[3,4-b]pyridinecarboxylic acid ethyl ester		239.659	InChI=1S/C10H10ClN3O2/c1-3-16-10(15)7-4-12-9-6(8(7)11)5-13-14(9)2/h4-5H,3H2,1-2H3	CCOC(=O)C1=CN=C2C(=C1Cl)C=NN2C	C10H10ClN3O2	ILWRYGALHSASQT-UHFFFAOYSA-N				lincs	LSM-20392;	;formula	C10H10ClN3O2
chebi:17221		chebi:25452	chebi:22849	chebi:14635	chebi:7052		beta-myrcene		7-methyl-3-methyleneocta-1,6-diene	Myrcene	InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3	UAHWPYUMFXYFJY-UHFFFAOYSA-N	136.23400	7-methyl-3-methylene-1,6-octadiene	CC(C)=CCCC(=C)C=C	beta-Myrcene	7-methyl-3-methylideneocta-1,6-diene	beta-myrcene	C10H16				wikipedia	Myrcene;	;kegg	C06074;	;formula	C10H16;	;lipid_maps_instance	LMPR0102010005;	;beilstein	1719990;	;metacyc	CPD-4888;	;knapsack	C00000853;	;pmid	25280163	25622554	15299125	27439360	25909988	9268308	25503374;	;cas	123-35-3;	;hmdb	HMDB38169;	;gmelin	279258;	;reaxys	1719990
chebi:33010				chromide(1-)		51.99610	Cr	Cr(-)	HAVSLMYESNIBIW-UHFFFAOYSA-N	chromide(1-)	chromium anion	[Cr-]	InChI=1S/Cr/q-1	chromide(-I)				cas	19498-56-7;	;gmelin	75150;	;formula	Cr
chebi:68894				Grahamine E, (rel)-1		InChI=1S/C48H63N3O13/c1-8-24(2)44(56)62-36-19-29-17-32(23-35(36)51(29)7)61-45(57)41-40(26-12-10-9-11-13-26)42(48(41,4)47(59)64-38-18-27-15-30(52)21-33(38)49(27)5)46(58)63-37-20-28-16-31(22-34(37)50(28)6)60-39(53)14-25(3)43(54)55/h8-14,27-38,40-42,52H,15-23H2,1-7H3,(H,54,55)/b24-8-,25-14+/t27-,28-,29-,30+,31+,32-,33+,34+,35+,36+,37+,38+,40?,41?,42?,48?/m0/s1	[H][C@]12C[C@@H](O)C[C@]([H])([C@@H](C1)OC(=O)C1(C)C(C(C1C(=O)O[C@@H]1C[C@]3([H])C[C@H](C[C@@]1([H])N3C)OC(=O)\\C=C(/C)C(O)=O)c1ccccc1)C(=O)O[C@H]1C[C@@]3([H])C[C@@H](OC(=O)C(\\C)=C/C)[C@@]([H])(C1)N3C)N2C	890.02610	C48H63N3O13	rel-1-{[(3alpha-mesaconyloxytropo-6beta-yl)oxy]carbonyl}-2-{[(3alpha-hydroxytropo-6beta-yl)oxy]carbonyl}-2-methyl-3-{[((6beta-angeloyloxy)-3alpha-yl)oxy]carbonyl}-4-phenylcyclobutanecarboxylate	JFDUSOBIQVQCGI-WGXAKPSISA-N				pmid	22047009;	;formula	C48H63N3O13
chebi:91699				(6aR)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c][1]benzopyran-9-carboxylic acid		CCCCCC1=CC2=C(C3C=C(CC[C@H]3C(O2)(C)C)C(=O)O)C(=C1)O	C21H28O4	YOVRGSHRZRJTLZ-OEMAIJDKSA-N	344.445	InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/t15?,16-/m1/s1				lincs	LSM-1549;	;formula	C21H28O4
chebi:46054				2-\{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophen-2-yl\}ethyl trihydrogen diphosphate		C13H19N3O7P2S	[H]OP(=O)(O[H])O[P@](=O)(O[H])OC([H])([H])C([H])([H])c1sc([H])c(c1C([H])([H])[H])C([H])([H])c1c([H])nc(nc1N([H])[H])C([H])([H])[H]	423.31950	IOGGWTLVIZLGGZ-UHFFFAOYSA-N	2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-METHYLTHIOPHEN-2-YL}ETHYL TRIHYDROGEN DIPHOSPHATE	InChI=1S/C13H19N3O7P2S/c1-8-11(5-10-6-15-9(2)16-13(10)14)7-26-12(8)3-4-22-25(20,21)23-24(17,18)19/h6-7H,3-5H2,1-2H3,(H,20,21)(H2,14,15,16)(H2,17,18,19)	2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate				pdbechem	TPW;	;formula	C13H19N3O7P2S
chebi:52682				butane-1,2-diol		1,2-Butandiol	1,2-Butanediol	alpha-Butylene glycol	90.12100	1,2-Butylene glycol	1,2-(Dihydroxy)butane	InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3	Ethylethylene glycol	CCC(O)CO	C4H10O2	butane-1,2-diol	alpha-Butyleneglycol	1,2-Dihydroxybutane	BMRWNKZVCUKKSR-UHFFFAOYSA-N				wikipedia	1\,2-Butanediol;	;cas	584-03-2;	;formula	C4H10O2;	;gmelin	396703;	;beilstein	969169;	;pmid	17439666;	;reaxys	969169;	;metacyc	CPD-12010
chebi:59878				aloesone		InChI=1S/C13H12O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,15H,4H2,1-2H3	7-hydroxy-5-methyl-2-(2-oxopropyl)-4H-chromen-4-one	5-methyl-7-hydroxy-2-(2'oxopropyl)chromone	JHELBXAAAYUKCT-UHFFFAOYSA-N	CC(=O)Cc1cc(=O)c2c(C)cc(O)cc2o1	232.23200	C13H12O4	2-actonyl-7-hydroxy-5-methylchromone				beilstein	1248601;	;pmid	15044020;	;formula	C13H12O4
chebi:47869				thioglycolate(2-)		C2H2O2S	sulfidoacetate	InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-2	90.10208	CWERGRDVMFNCDR-UHFFFAOYSA-L	mercaptoacetic acid, ion(2-)	[O-]C(=O)C[S-]		chebi:35757		beilstein	3903781;	;cas	16561-17-4;	;gmelin	324389;	;formula	C2H2O2S
chebi:99759				1-[(2S,3S,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2-methoxyphenyl)urea		XDPGLRIFEVLTPI-LKUPVBHCSA-N	C22H29N3O6S	COC1=CC=CC=C1NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3	463.549	InChI=1S/C22H29N3O6S/c1-30-20-10-6-5-9-18(20)24-22(27)25-19-12-11-16(31-21(19)15-26)13-14-23-32(28,29)17-7-3-2-4-8-17/h2-10,16,19,21,23,26H,11-15H2,1H3,(H2,24,25,27)/t16-,19+,21-/m1/s1				lincs	LSM-11138;	;formula	C22H29N3O6S
chebi:103717				4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C35H54N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h7-9,14-15,17-18,21,26-28,33,40H,10-13,16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27+,28-,33-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	610.828	C35H54N4O5	YHPMBPSGDQLXHP-LSBIRFPWSA-N		chebi:24995		lincs	LSM-15061;	;formula	C35H54N4O5
chebi:69989				Mammea B/BB, (-)-		(-)-5,7-Dihydroxy-8-[(2S)-2-methylbutanoyl]-6-(3-methyl-2-buten-1-yl)-4-propyl-2H-chromen-2-one	CCCc1cc(=O)oc2c(C(=O)[C@@H](C)CC)c(O)c(CC=C(C)C)c(O)c12	FSOGIJPGPZWNGO-ZDUSSCGKSA-N	InChI=1S/C22H28O5/c1-6-8-14-11-16(23)27-22-17(14)20(25)15(10-9-12(3)4)21(26)18(22)19(24)13(5)7-2/h9,11,13,25-26H,6-8,10H2,1-5H3/t13-/m0/s1	372.45470	C22H28O5				pmid	21214226;	;formula	C22H28O5
chebi:128645				[(8S,9S,10S)-9-[4-(4-fluorophenyl)phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		CN1CCCCN2[C@H](C1)[C@@H]([C@H]2CO)C3=CC=C(C=C3)C4=CC=C(C=C4)F	InChI=1S/C22H27FN2O/c1-24-12-2-3-13-25-20(14-24)22(21(25)15-26)18-6-4-16(5-7-18)17-8-10-19(23)11-9-17/h4-11,20-22,26H,2-3,12-15H2,1H3/t20-,21-,22+/m1/s1	354.462	C22H27FN2O	DFXXWLCMZUFDSQ-VSKRKVRLSA-N				lincs	LSM-40199;	;formula	C22H27FN2O
chebi:73806				Ala-Met		C8H16N2O3S	alanylmethionine	FSHURBQASBLAPO-WDSKDSINSA-N	CSCC[C@H](NC(=O)[C@H](C)N)C(O)=O	AM	L-alanyl-L-methionine	220.28900	InChI=1S/C8H16N2O3S/c1-5(9)7(11)10-6(8(12)13)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1	L-Ala-L-Met		chebi:46761		cas	14486-05-6;	;hmdb	HMDB28693;	;reaxys	4744190;	;formula	C8H16N2O3S
chebi:101440				LSM-12803		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H]4CCCN4C)[C@@H](C)CO	InChI=1S/C29H39N3O4/c1-20-16-32(21(2)18-33)28(34)25-13-8-7-12-24(25)23-11-6-5-10-22(23)19-36-27(20)17-31(4)29(35)26-14-9-15-30(26)3/h5-8,10-13,20-21,26-27,33H,9,14-19H2,1-4H3/t20-,21-,26-,27+/m0/s1	C29H39N3O4	PIMBJQHAALXIRA-LKSLQULUSA-N	493.639				lincs	LSM-12803;	;formula	C29H39N3O4
chebi:67355				vandateroside II, (-)-		C37H44O18	Bis[4-(beta-D-glucopyranosyloxy)benzyl] (2R)-2-hydroxy-2-(4-hydroxybenzyl)succinate	(-)-1,4-bis(4',4''-beta-D-glucopyranosyloxybenzyl)-2-(p-hydroxybenzyl)malate	(-)-1,4-bis(4',4''-beta-D-glucopyranosyloxybenzyl)eucomate	DGKISHSPYWCSLM-VODBULHWSA-N	InChI=1S/C37H44O18/c38-15-25-28(42)30(44)32(46)34(54-25)52-23-9-3-20(4-10-23)17-50-27(41)14-37(49,13-19-1-7-22(40)8-2-19)36(48)51-18-21-5-11-24(12-6-21)53-35-33(47)31(45)29(43)26(16-39)55-35/h1-12,25-26,28-35,38-40,42-47,49H,13-18H2/t25-,26-,28-,29-,30+,31+,32-,33-,34-,35-,37-/m1/s1	776.73450	OC[C@H]1O[C@@H](Oc2ccc(COC(=O)C[C@](O)(Cc3ccc(O)cc3)C(=O)OCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O				pmid	21510636;	;formula	C37H44O18
chebi:128053				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO	537.612	InChI=1S/C27H35N7O5/c1-18-12-34(19(2)16-35)27(37)23-11-21(29-26(36)15-33-17-28-30-31-33)7-10-24(23)39-25(18)14-32(3)13-20-5-8-22(38-4)9-6-20/h5-11,17-19,25,35H,12-16H2,1-4H3,(H,29,36)/t18-,19-,25-/m1/s1	KOLIFEMIJDNSLG-MPCDZSKCSA-N	C27H35N7O5				lincs	LSM-39609;	;formula	C27H35N7O5
chebi:119294				LSM-30743		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=NC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C32H38N4O3/c1-22-17-36(23(2)20-37)32(38)31-30(27-11-7-8-12-28(27)35(31)4)26-10-6-5-9-25(26)21-39-29(22)19-34(3)18-24-13-15-33-16-14-24/h5-16,22-23,29,37H,17-21H2,1-4H3/t22-,23-,29+/m1/s1	526.670	VVAFPBTXPBKEIX-SGQNLQFHSA-N	C32H38N4O3		chebi:46867		lincs	LSM-30743;	;formula	C32H38N4O3
chebi:15513		chebi:13722	chebi:26301	chebi:8488		acryloyl-CoA		821.58278	Acrylyl-coa	3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(prop-2-enoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)	Propenoyl-CoA	Acryloyl-CoA	C24H38N7O17P3S	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C	Acryloyl-coa	POODSGUMUCVRTR-IEXPHMLFSA-N	InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1	Acryloyl-coenzyme A	Coenzyme A, S-2-propenoate	Acrylyl-CoA		chebi:19573		cas	5776-58-9;	;beilstein	78117;	;kegg	C00894;	;formula	C24H38N7O17P3S;	;um-bbd_compid	c0150
chebi:5619				Haplophytine		C37H40N4O7	COc1c2N(C)[C@@H]3C=C[C@]45CC(=O)O[C@@]44N(CC[C@@]34c2cc(c1OC)[C@@]12CCN(C)[C@]3(CCC(=O)N3c3c(O)cccc13)C2=O)CCC5	652.738	InChI=1S/C37H40N4O7/c1-38-17-14-34(21-7-5-8-24(42)28(21)41-26(43)10-13-36(38,41)32(34)45)23-19-22-29(31(47-4)30(23)46-3)39(2)25-9-12-33-11-6-16-40-18-15-35(22,25)37(33,40)48-27(44)20-33/h5,7-9,12,19,25,42H,6,10-11,13-18,20H2,1-4H3/t25-,33-,34-,35-,36+,37+/m1/s1	Haplophytine	SFSFAWRKKRGBKI-ZLEWMSNTSA-N				cas	16625-20-0;	;kegg	C09208;	;knapsack	C00028334;	;formula	C37H40N4O7
chebi:122339				1-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea		354.445	CCCNC(=O)N[C@H]1C=C[C@H](O[C@H]1CO)CC(=O)N2CCN(CC2)C	AVCGIXMUPLIHTE-KKUMJFAQSA-N	InChI=1S/C17H30N4O4/c1-3-6-18-17(24)19-14-5-4-13(25-15(14)12-22)11-16(23)21-9-7-20(2)8-10-21/h4-5,13-15,22H,3,6-12H2,1-2H3,(H2,18,19,24)/t13-,14-,15-/m0/s1	C17H30N4O4				lincs	LSM-33782;	;formula	C17H30N4O4
chebi:39264				4-phenoxyphenol		p-hydroxydiphenyl ether	ZSBDGXGICLIJGD-UHFFFAOYSA-N	C12H10O2	Oc1ccc(Oc2ccccc2)cc1	4-phenoxyphenol	p-phenoxyphenol	InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H	4-hydroxydiphenyl ether	186.20660		chebi:39262		cas	831-82-3;	;beilstein	2047182;	;gmelin	604158;	;formula	C12H10O2
chebi:8597				protriptyline		3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-1-amine	CNCCCC1c2ccccc2C=Cc2ccccc12	5-(3-methylaminopropyl)-5H-dibenzo[a,d]cycloheptene	3-(5H-dibenzo[a,d]cyclohepten-5-yl)-N-methyl-1-propanamine	amimetilina	N-methyl-5H-dibenzo[a,d]cycloheptene-5-propylamine	7-(3-methylaminopropyl)-1,2:5,6-dibenzocycloheptatriene	N-methyl-5H-dibenzo[a,d]cycloheptene-5-propanamine	Protriptyline	263.37678	C19H21N	BWPIARFWQZKAIA-UHFFFAOYSA-N	InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3				wikipedia	Protriptyline;	;cas	438-60-8;	;lincs	LSM-2936;	;kegg	D08447	C07408;	;formula	C19H21N;	;beilstein	2217411;	;drugbank	DB00344
chebi:102069				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C28H29N3O5	SNGIXDWGPLKZOT-XASBYKNISA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	487.548	InChI=1S/C28H29N3O5/c1-17(18-6-3-2-4-7-18)30-26(33)14-21-13-23-22-12-20(31-28(34)19-8-5-11-29-15-19)9-10-24(22)36-27(23)25(16-32)35-21/h2-12,15,17,21,23,25,27,32H,13-14,16H2,1H3,(H,30,33)(H,31,34)/t17-,21+,23+,25+,27-/m1/s1				lincs	LSM-13429;	;formula	C28H29N3O5
chebi:120270				2-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]benzamide		MSXVOGFBDSGFQQ-ATZDWAIDSA-N	InChI=1S/C21H30FN3O5/c22-17-4-2-1-3-16(17)21(28)24-18-6-5-15(30-19(18)14-26)7-8-23-20(27)13-25-9-11-29-12-10-25/h1-4,15,18-19,26H,5-14H2,(H,23,27)(H,24,28)/t15-,18-,19-/m1/s1	C1C[C@H]([C@H](O[C@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)C3=CC=CC=C3F	C21H30FN3O5	423.479		chebi:22475		lincs	LSM-31713;	;formula	C21H30FN3O5
chebi:92058				3-[(3,4-dimethoxyphenyl)methylidene]-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one		InChI=1S/C19H18O5/c1-21-14-5-6-15-17(10-14)24-11-13(19(15)20)8-12-4-7-16(22-2)18(9-12)23-3/h4-10H,11H2,1-3H3	C19H18O5	YKRAQIAZPKGEIC-UHFFFAOYSA-N	COC1=CC2=C(C=C1)C(=O)C(=CC3=CC(=C(C=C3)OC)OC)CO2	326.344				lincs	LSM-2049;	;formula	C19H18O5
chebi:126128				(2R)-2-[(4S,5S)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C27H37N3O4S/c1-21-17-30(22(2)20-31)35(32,33)27-14-13-23(12-9-15-28(3)4)16-25(27)34-26(21)19-29(5)18-24-10-7-6-8-11-24/h6-8,10-11,13-14,16,21-22,26,31H,15,17-20H2,1-5H3/t21-,22+,26+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC=CC=C3)[C@H](C)CO	C27H37N3O4S	JYSCHNUNWNBHFC-VVZHRXSXSA-N	499.667				lincs	LSM-37695;	;formula	C27H37N3O4S
chebi:69468				(2R)-pterosin P		QDZJDGJEGHSXFF-MRVPVSSYSA-N	InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)12(3-4-15)9(2)13(10)14(8)17/h6,8,15-16H,3-5,7H2,1-2H3/t8-/m1/s1	234.29090	C[C@@H]1Cc2cc(CO)c(CCO)c(C)c2C1=O	C14H18O3		chebi:24789		pmid	21899268;	;formula	C14H18O3
chebi:115542				6-bromo-N-tert-butyl-2-methyl-3-imidazo[1,2-a]pyridinamine		CC1=C(N2C=C(C=CC2=N1)Br)NC(C)(C)C	FNJGDIFUFSECNH-UHFFFAOYSA-N	C12H16BrN3	InChI=1S/C12H16BrN3/c1-8-11(15-12(2,3)4)16-7-9(13)5-6-10(16)14-8/h5-7,15H,1-4H3	282.180				lincs	LSM-26999;	;formula	C12H16BrN3
chebi:120845				2-(5-chloro-2-pyridinyl)-4-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]methylidene]isoquinoline-1,3-dione		CCC1=NN=C(S1)NC=C2C3=CC=CC=C3C(=O)N(C2=O)C4=NC=C(C=C4)Cl	C19H14ClN5O2S	InChI=1S/C19H14ClN5O2S/c1-2-16-23-24-19(28-16)22-10-14-12-5-3-4-6-13(12)17(26)25(18(14)27)15-8-7-11(20)9-21-15/h3-10H,2H2,1H3,(H,22,24)	DUIWPEYJHHGEAF-UHFFFAOYSA-N	411.867				lincs	LSM-32288;	;formula	C19H14ClN5O2S
chebi:160129		chebi:47680		7,8-dichloro-1,2,3,4-tetrahydroisoquinoline		WFPUBEDBBOGGIQ-UHFFFAOYSA-N	7,8-dichloro-1,2,3,4-tetrahydroisoquinoline	C9H9Cl2N	Clc1ccc2CCNCc2c1Cl	InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2	202.08000				cas	61563-24-4;	;drugbank	DB08550;	;pdbechem	SKA;	;beilstein	1567923;	;formula	202.08000	C9H9Cl2N
chebi:101213				2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		YIAMBQQGWRAZTQ-ZQTJCAEQSA-N	602.746	C33H38N4O5S	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6	InChI=1S/C33H38N4O5S/c1-36-28-11-10-25(17-31(38)35-24-13-14-37(20-24)19-22-6-3-2-4-7-22)42-30(28)21-41-29-12-9-23(16-27(29)33(36)40)34-32(39)18-26-8-5-15-43-26/h2-9,12,15-16,24-25,28,30H,10-11,13-14,17-21H2,1H3,(H,34,39)(H,35,38)/t24-,25+,28-,30+/m1/s1				lincs	LSM-12582;	;formula	C33H38N4O5S
chebi:112705				N,5-bis(4-methoxyphenyl)-2-thiophenecarboxamide		WEGBGFQXNMBMLL-UHFFFAOYSA-N	C19H17NO3S	339.410	InChI=1S/C19H17NO3S/c1-22-15-7-3-13(4-8-15)17-11-12-18(24-17)19(21)20-14-5-9-16(23-2)10-6-14/h3-12H,1-2H3,(H,20,21)	COC1=CC=C(C=C1)C2=CC=C(S2)C(=O)NC3=CC=C(C=C3)OC				lincs	LSM-24115;	;formula	C19H17NO3S
chebi:30956		chebi:27095	chebi:9684		trichloroacetic acid		TCA	trichloroacetic acid	Trichloressigsaeure	163.38624	trichloroethanoic acid	C2HCl3O2	OC(=O)C(Cl)(Cl)Cl	YNJBWRMUSHSURL-UHFFFAOYSA-N	InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)	Trichloroacetic acid	trichloracetic acid		chebi:25384		wikipedia	Trichloroacetic_Acid;	;beilstein	970119;	;kegg	D08633	C11150;	;formula	C2HCl3O2;	;gmelin	2842;	;cas	76-03-9;	;metacyc	CPD-9675;	;pmid	21269351	21523508	21549800	21457391	12573897	21497335	16815816	21529453	16901594	21716542	16298895	21332915;	;reaxys	970119
chebi:120542				3-[2-(3-methylphenoxy)ethyl]-1,3-benzothiazol-2-one		C16H15NO2S	InChI=1S/C16H15NO2S/c1-12-5-4-6-13(11-12)19-10-9-17-14-7-2-3-8-15(14)20-16(17)18/h2-8,11H,9-10H2,1H3	CC1=CC(=CC=C1)OCCN2C3=CC=CC=C3SC2=O	RERWHIDOAHVXHA-UHFFFAOYSA-N	285.362				lincs	LSM-31985;	;formula	C16H15NO2S
chebi:100324				4-chloro-N-[(2S,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide		UIWWHFNWICLZIF-MFEFFIJZSA-N	InChI=1S/C23H31ClF2N2O4S/c1-16(23(32-4)14-27(3)13-18-11-20(25)7-10-22(18)26)12-28(17(2)15-29)33(30,31)21-8-5-19(24)6-9-21/h5-11,16-17,23,29H,12-15H2,1-4H3/t16-,17+,23-/m0/s1	505.020	C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@H](CN(C)CC2=C(C=CC(=C2)F)F)OC	C23H31ClF2N2O4S		chebi:35358		lincs	LSM-11699;	;formula	C23H31ClF2N2O4S
chebi:90350				L-arginine 2-naphthylamide		N-naphthalen-2-yl-L-argininamide	Arg-beta-naphthylamide	C16H21N5O	DICSXQHGGOAUNU-AWEZNQCLSA-N	InChI=1S/C16H21N5O/c17-14(6-3-9-20-16(18)19)15(22)21-13-8-7-11-4-1-2-5-12(11)10-13/h1-2,4-5,7-8,10,14H,3,6,9,17H2,(H,21,22)(H4,18,19,20)/t14-/m0/s1	O=C(NC=1C=CC2=C(C1)C=CC=C2)[C@@H](N)CCCNC(=N)N	299.371	L-arginine beta-naphthylamide	Arginine beta-naphthylamide	L-arginine-2-naphthylamide		chebi:22475	chebi:88330		cas	7182-70-9;	;pmid	6380824;	;formula	C16H21N5O;	;reaxys	2390914
chebi:34435				toluene-4-sulfonamide		4-methylbenzenesulfonamide	171.21700	InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)	LMYRWZFENFIFIT-UHFFFAOYSA-N	p-Toluenesulfonamide	4-Toluenesulfonamide	Tosylamide	p-Tolylsulfonamide	C7H9NO2S	p-Tosylamide	Cc1ccc(cc1)S(N)(=O)=O		chebi:35358		beilstein	472689;	;kegg	C14412;	;formula	C7H9NO2S;	;cas	70-55-3;	;reaxys	472689;	;pmid	1377354
chebi:72694				(2R)-dihomocitric acid		OC(=O)CCC[C@@](O)(CC(O)=O)C(O)=O	(2R)-2-hydroxypentane-1,2,5-tricarboxylic acid	(R)-(Homo)2-citrate	InChI=1S/C8H12O7/c9-5(10)2-1-3-8(15,7(13)14)4-6(11)12/h15H,1-4H2,(H,9,10)(H,11,12)(H,13,14)/t8-/m1/s1	220.17670	C8H12O7	(2R)-2-oxidanylpentane-1,2,5-tricarboxylic acid	LOUWLTSPEXZLSA-MRVPVSSYSA-N		chebi:27093	chebi:26878		kegg	C16583;	;metacyc	CPD-152;	;formula	C8H12O7
chebi:66087				isatinone A		CO\\C(c1ccccc1)=C1\\C(=O)Nc2ccccc12	(3E)-3-[methoxy(phenyl)methylidene]-1,3-dihydro-2H-indol-2-one	C16H13NO2	InChI=1S/C16H13NO2/c1-19-15(11-7-3-2-4-8-11)14-12-9-5-6-10-13(12)17-16(14)18/h2-10H,1H3,(H,17,18)/b15-14+	VRJYLVZCUCQVBL-CCEZHUSRSA-N	251.27990		chebi:47985		reaxys	10674292;	;formula	C16H13NO2;	;pmid	17846565
chebi:116750				2-[(1,3-dimethyl-2,6-dioxo-7-propyl-8-purinyl)thio]-N-[2-(1-piperidinyl)phenyl]acetamide		NNILYJTZTWGWRW-UHFFFAOYSA-N	470.590	CCCN1C2=C(N=C1SCC(=O)NC3=CC=CC=C3N4CCCCC4)N(C(=O)N(C2=O)C)C	InChI=1S/C23H30N6O3S/c1-4-12-29-19-20(26(2)23(32)27(3)21(19)31)25-22(29)33-15-18(30)24-16-10-6-7-11-17(16)28-13-8-5-9-14-28/h6-7,10-11H,4-5,8-9,12-15H2,1-3H3,(H,24,30)	C23H30N6O3S				lincs	LSM-28202;	;formula	C23H30N6O3S
chebi:88732				3,4-Dihydrocadalene		alpha-colocarene	7,8-Dihydrocadalene	CUUMXRBKJIDIAY-UHFFFAOYSA-N	1,2-Dihydro-1-isopropyl-4,7-dimethylnaphthalene	1,2-Dihydro-4,7-dimethyl-1-(1-methylethyl)naphthalene, 9CI	InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3	alpha-Calacorene	200.320	C15H20	CC(C)C1CC=C(C)C=2C=CC(C)=CC12	4,7-dimethyl-1-(propan-2-yl)-1,2-dihydronaphthalene	alpha-corocalene	Calacorene	(e)-calacorene	alpha-corocalen				cas	21391-99-1;	;hmdb	HMDB36453;	;pmid	23454028	24421258;	;formula	C15H20;	;knapsack	C00020067
chebi:99350				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C19H26N2O6S/c1-28(24,25)21-12-4-5-16-14(6-12)15-7-13(26-17(10-22)19(15)27-16)8-18(23)20-9-11-2-3-11/h4-6,11,13,15,17,19,21-22H,2-3,7-10H2,1H3,(H,20,23)/t13-,15-,17-,19+/m1/s1	C19H26N2O6S	YSCGDHRCRJHNHR-VWMOJTHMSA-N	410.486	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4CC4		chebi:35358		lincs	LSM-10729;	;formula	C19H26N2O6S
chebi:17983		chebi:9814	chebi:13491	chebi:22106		UDP-L-arabinose		UDP-L-arabinopyranose	InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6+,8-,9+,10+,11+,12+,13?/m0/s1	DQQDLYVHOTZLOR-OKQNPRBNSA-N	UDP-L-arabinose	C14H22N2O16P2	O[C@H]1COC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O	uridine 5'-diphospho-L-arabinopyranose	536.27588	uridine 5'-[3-(L-arabinopyranosyl) dihydrogen diphosphate]		chebi:17297		kegg	G11111	C00935;	;formula	C14H22N2O16P2
chebi:33866				mannonates				chebi:33760		
chebi:48721		chebi:48971		mononitroanisoles		substituted nitroanisole	substituted nitroanisoles	C7H7NO3		chebi:48726		formula	C7H7NO3
chebi:63134				Gly-L-Ala-L-Ala-D-Ala-D-Ala		KFAHJBXSCMRXIA-RBXMUDONSA-N	InChI=1S/C14H25N5O6/c1-6(16-10(20)5-15)11(21)17-7(2)12(22)18-8(3)13(23)19-9(4)14(24)25/h6-9H,5,15H2,1-4H3,(H,16,20)(H,17,21)(H,18,22)(H,19,23)(H,24,25)/t6-,7-,8+,9+/m0/s1	359.37820	glycyl-L-alanyl-L-alanyl-D-alanyl-D-alanine	C14H25N5O6	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CN)C(O)=O	GAAaa		chebi:48545		pmid	3929745;	;formula	C14H25N5O6
chebi:97173				1-(2-chlorophenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		VOCYCOKXIBOWBC-VVBPWWLESA-N	474.981	C24H31ClN4O4	InChI=1S/C24H31ClN4O4/c1-15-12-26-16(2)14-33-21-11-17(27-24(31)28-20-8-6-5-7-19(20)25)9-10-18(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22+/m1/s1	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-8552;	;formula	C24H31ClN4O4
chebi:62024				6-\{3-[(progesterone-4-yl)thiopropionyl]amino\}hexanoic acid		6-{3-[(pregn-4-ene-3,20-dione-4-yl)thiopropanoyl]amino}hexanoic acid	HTYZSQJQMYZWSD-AOPJIFPQSA-N	6-({3-[(3,20-dioxopregn-4-en-4-yl)sulfanyl]propanoyl}amino)hexanoic acid	InChI=1S/C30H45NO5S/c1-19(32)21-10-11-22-20-8-9-24-28(37-18-14-26(34)31-17-6-4-5-7-27(35)36)25(33)13-16-30(24,3)23(20)12-15-29(21,22)2/h20-23H,4-18H2,1-3H3,(H,31,34)(H,35,36)/t20-,21+,22-,23-,29+,30+/m0/s1	6-{3-[(progesterone-4-yl)thiopropanoyl]amino}hexanoic acid	531.74700	[H][C@@]12CCC3=C(SCCC(=O)NCCCCCC(O)=O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O	C30H45NO5S	6-{3-[(pregn-4-ene-3,20-dione-4-yl)thiopropionyl]amino}hexanoic acid		chebi:25384	chebi:36885	chebi:62027	chebi:47909		reaxys	9243291;	;formula	C30H45NO5S;	;pmid	11996928
chebi:110148				N-[[(4S,5R)-8-(3-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide		InChI=1S/C25H31FN2O5S/c1-16-13-28(17(2)15-29)34(31,32)24-10-9-20(19-5-4-6-21(26)11-19)12-22(24)33-23(16)14-27(3)25(30)18-7-8-18/h4-6,9-12,16-18,23,29H,7-8,13-15H2,1-3H3/t16-,17+,23-/m0/s1	SBQRHQGOZJVRTE-MFEFFIJZSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)F)O[C@H]1CN(C)C(=O)C4CC4)[C@H](C)CO	490.589	C25H31FN2O5S				lincs	LSM-21575;	;formula	C25H31FN2O5S
chebi:74348				1-[(4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine		YBUXFQUGNPBZPS-YNBHEIDWSA-N	1-docosapentaenoyl-GPC	1-Osbondoyl-glycero-3-phosphocholine	PC 22:5(4Z,7Z,10Z,13Z,16Z)/0:0	LPC 22:5(4Z,7Z,10Z,13Z,16Z)/0:0	InChI=1S/C30H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h9-10,12-13,15-16,18-19,21-22,29,32H,5-8,11,14,17,20,23-28H2,1-4H3/b10-9-,13-12-,16-15-,19-18-,22-21-/t29-/m1/s1	O(C(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)C[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])O	1-Docosapentaenoyl-glycero-3-phosphocholine	LysoPC 22:5(4Z,7Z,10Z,13Z,16Z)/0:0	PC(22:5n6)	GPC(22:5n6)	C30H52NO7P	LysoPC(22:5(4Z,7Z,10Z,13Z,16Z)/0:0)	PC(22:5(4Z,7Z,10Z,13Z,16Z)/0:0)	LPC(22:5(4Z,7Z,10Z,13Z,16Z)/0:0)	569.711	lysophosphatidylcholine(22:5(4Z,7Z,10Z,13Z,16Z)/0:0)	1-docosapentaenoyl-GPC (22:5n6)	(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-hydroxypropyl 2-(trimethylammonio)ethyl phosphate		chebi:131985	chebi:58168		hmdb	HMDB10402;	;formula	C30H52NO7P
chebi:123997				(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		ZQLCRBSTGDSWQO-CAFXQFFASA-N	InChI=1S/C30H46N4O4/c1-22-18-34(23(2)21-35)30(36)27-17-26(32(4)5)10-11-28(27)38-24(3)9-7-8-16-37-29(22)20-33(6)19-25-12-14-31-15-13-25/h10-15,17,22-24,29,35H,7-9,16,18-21H2,1-6H3/t22-,23+,24+,29-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	C30H46N4O4	526.712		chebi:24995		lincs	LSM-35439;	;formula	C30H46N4O4
chebi:79442				9-Thiocyanato-androst-4-ene-3,11,17-trione		357.46700	InChI=1S/C20H23NO3S/c1-18-10-17(24)20(25-11-21)15(14(18)5-6-16(18)23)4-3-12-9-13(22)7-8-19(12,20)2/h9,14-15H,3-8,10H2,1-2H3/t14-,15-,18-,19-,20-/m0/s1	C20H23NO3S	C[C@]12CC(=O)[C@@]3(SC#N)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O	DWIXJBBZGSOVLL-ZESOOZHZSA-N				kegg	C14917;	;formula	C20H23NO3S
chebi:44272				N-acetyl-D-proline		1-ACETYL-D-PROLINE	157.16710	C7H11NO3	(2R)-1-acetylpyrrolidine-2-carboxylic acid	InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1	CC(=O)N1CCC[C@@H]1C(O)=O	GNMSLDIYJOSUSW-ZCFIWIBFSA-N	1-acetyl-D-proline		chebi:46701		beilstein	7687666;	;pdbechem	N7P;	;formula	C7H11NO3
chebi:37103				(3S,4R)-3,4-epoxy-3,4-dihydrophenanthrene		194.22860	(1aS,9cR)-1a,9c-dihydrophenanthro[3,4-b]oxirene	C14H10O	SHJAOFFXDWCMOC-JSGCOSHPSA-N	O1[C@H]2C=Cc3ccc4ccccc4c3[C@@H]12	InChI=1S/C14H10O/c1-2-4-11-9(3-1)5-6-10-7-8-12-14(15-12)13(10)11/h1-8,12,14H/t12-,14-/m0/s1		chebi:25955		beilstein	1426467	5259620;	;formula	C14H10O
chebi:118056				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		UBQLRBWDFCIPMC-MDNUFGMLSA-N	InChI=1S/C24H28N2O6S/c1-31-19-7-4-8-21(13-19)33(29,30)26-22-10-9-20(32-23(22)15-27)14-24(28)25-18-11-16-5-2-3-6-17(16)12-18/h2-10,13,18,20,22-23,26-27H,11-12,14-15H2,1H3,(H,25,28)/t20-,22+,23+/m0/s1	472.556	C24H28N2O6S	COC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3CC4=CC=CC=C4C3		chebi:35358		lincs	LSM-29505;	;formula	C24H28N2O6S
chebi:87589				SIS3 free base		453.53230	IJYPHMXWKKKHGT-VAWYXSNFSA-N	(2E)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one	COc1cc2CCN(Cc2cc1OC)C(=O)\\C=C\\c1c(-c2ccccc2)n(C)c2ncccc12	C28H27N3O3	InChI=1S/C28H27N3O3/c1-30-27(19-8-5-4-6-9-19)22(23-10-7-14-29-28(23)30)11-12-26(32)31-15-13-20-16-24(33-2)25(34-3)17-21(20)18-31/h4-12,14,16-17H,13,15,18H2,1-3H3/b12-11+		chebi:51751	chebi:35618	chebi:29347		cas	1009104-85-1;	;reaxys	10305570;	;formula	C28H27N3O3;	;pmid	16288083
chebi:87526				3-ethoxy-2-butanone		116.15830	C6H12O2	UKIKCLGEESVZAE-UHFFFAOYSA-N	CCOC(C)C(C)=O	InChI=1S/C6H12O2/c1-4-8-6(3)5(2)7/h6H,4H2,1-3H3	3-ethoxybutan-2-one		chebi:51867	chebi:25698		reaxys	1700321;	;formula	C6H12O2
chebi:128391				(1R)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-N-propyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		466.549	CCCNC(=O)N1CC2(CN(C2)CC3=CC(=CC=C3)F)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC	InChI=1S/C26H31FN4O3/c1-3-9-28-25(33)31-16-26(14-30(15-26)12-17-5-4-6-18(27)10-17)23-20-8-7-19(34-2)11-21(20)29-24(23)22(31)13-32/h4-8,10-11,22,29,32H,3,9,12-16H2,1-2H3,(H,28,33)/t22-/m0/s1	WLJAXZCEIQXDRN-QFIPXVFZSA-N	C26H31FN4O3				lincs	LSM-39946;	;formula	C26H31FN4O3
chebi:72633				phenoxybenzoic acid		carboxydiphenyl ether	phenoxybenzoic acids	carboxydiphenyl ethers		chebi:35618	chebi:22723		formula	
chebi:18312		chebi:20298	chebi:1937		4-(hydroxymethyl)benzenesulfonic acid		C7H8O4S	OCc1ccc(cc1)S(O)(=O)=O	InChI=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)	4-(hydroxymethyl)benzenesulfonic acid	VVQVMHASNBSOOC-UHFFFAOYSA-N	188.20202	4-Sulfobenzyl alcohol	4-(Hydroxymethyl)benzenesulfonate		chebi:33555		beilstein	3605659;	;kegg	C06678;	;gmelin	561215;	;formula	C7H8O4S
chebi:45538		chebi:44321	chebi:45535		1,4-anhydro-5-O-phosphono-D-xylitol		C5H11O7P	[H]O[C@@]1([H])C([H])([H])O[C@@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H]	1,4-anhydro-5-O-phosphono-D-xylitol	1,4-anhydro-5-O-phosphono-D-ribitol	InChI=1S/C5H11O7P/c6-3-1-11-4(5(3)7)2-12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4-,5-/m0/s1	CYZZKTRFOOKUMT-YUPRTTJUSA-N	214.11040				pdbechem	ROB	N;	;formula	C5H11O7P	214.11040
chebi:72818				5-fluoroindole		Fc1ccc2[nH]ccc2c1	InChI=1S/C8H6FN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H	ODFFPRGJZRXNHZ-UHFFFAOYSA-N	5-fluoro-1H-indole	C8H6FN	135.13830				cas	399-52-0;	;pmid	9003322	16661817	5573729	22730106	7635295	15771548;	;formula	C8H6FN;	;reaxys	112350
chebi:8769				rabeprazole sodium		Aciphex	AcipHex	[Na+].COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C	381.42559	InChI=1S/C18H20N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3;/q-1;+1	Pariet	Sodium rabeprazole	C18H20N3O3S.Na	sodium 2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)benzimidazol-1-ide	Rabeprazole sodium	C18H20N3NaO3S	KRCQSTCYZUOBHN-UHFFFAOYSA-N				beilstein	7561607;	;cas	117976-90-6;	;kegg	C07865	D00724;	;formula	C18H20N3O3S.Na	C18H20N3NaO3S
chebi:101416				(2R,3S,4R)-4-(hydroxymethyl)-1-[1-oxo-3-(1-piperidinyl)propyl]-3-phenyl-2-azetidinecarbonitrile		DNWBFORDJWKZCR-LNLFQRSKSA-N	InChI=1S/C19H25N3O2/c20-13-16-19(15-7-3-1-4-8-15)17(14-23)22(16)18(24)9-12-21-10-5-2-6-11-21/h1,3-4,7-8,16-17,19,23H,2,5-6,9-12,14H2/t16-,17-,19-/m0/s1	C1CCN(CC1)CCC(=O)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=CC=C3)CO	C19H25N3O2	327.421				lincs	LSM-12779;	;formula	C19H25N3O2
chebi:9527				Thiaburimamide		Thiaburimamide	InChI=1S/C8H14N4S2/c1-9-8(13)11-2-3-14-5-7-4-10-6-12-7/h4,6H,2-3,5H2,1H3,(H,10,12)(H2,9,11,13)	CNC(=S)NCCSCc1c[nH]cn1	XOJHLCFQADZPHU-UHFFFAOYSA-N	C8H14N4S2	230.356				cas	38603-23-5;	;kegg	C11800;	;formula	C8H14N4S2
chebi:94958				5-chloro-N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-2-[(4-fluorophenyl)methylsulfonyl]-4-pyrimidinecarboxamide		InChI=1S/C16H13ClFN5O3S3/c1-2-27-16-23-22-14(28-16)21-13(24)12-11(17)7-19-15(20-12)29(25,26)8-9-3-5-10(18)6-4-9/h3-7H,2,8H2,1H3,(H,21,22,24)	C16H13ClFN5O3S3	473.956	CCSC1=NN=C(S1)NC(=O)C2=NC(=NC=C2Cl)S(=O)(=O)CC3=CC=C(C=C3)F	BVJXTFMKVNPXMZ-UHFFFAOYSA-N		chebi:48438		lincs	LSM-6177;	;formula	C16H13ClFN5O3S3
chebi:22731				3-oxo-3-phenylpropionate		InChI=1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1	[O-]C(=O)CC(=O)c1ccccc1	HXUIDZOMTRMIOE-UHFFFAOYSA-M	163.15008	3-oxo-3-phenylpropanoate	C9H7O3		chebi:35902		beilstein	4988854;	;um-bbd_compid	c0267;	;gmelin	102239;	;formula	C9H7O3;	;cas	29285-17-4
chebi:104137				3-[(6-chloro-2-phenyl-1-benzopyran-4-ylidene)amino]-1-propanol		313.779	InChI=1S/C18H16ClNO2/c19-14-7-8-17-15(11-14)16(20-9-4-10-21)12-18(22-17)13-5-2-1-3-6-13/h1-3,5-8,11-12,21H,4,9-10H2	SJHQERKLAJQWIZ-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=CC(=NCCCO)C3=C(O2)C=CC(=C3)Cl	C18H16ClNO2				lincs	LSM-15496;	;formula	C18H16ClNO2
chebi:122541				1-(2-methoxyphenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		470.562	DUFFUDYVDPDMOF-QZMQVMSPSA-N	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C	C25H34N4O5	InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-21-11-10-18(12-19(21)24(30)29(3)14-23(16)33-5)27-25(31)28-20-8-6-7-9-22(20)32-4/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17-,23+/m1/s1		chebi:24995		lincs	LSM-33984;	;formula	C25H34N4O5
chebi:111252				N-[2,2-dichloro-1-(4-chlorophenyl)sulfonylethenyl]benzamide		C15H10Cl3NO3S	InChI=1S/C15H10Cl3NO3S/c16-11-6-8-12(9-7-11)23(21,22)15(13(17)18)19-14(20)10-4-2-1-3-5-10/h1-9H,(H,19,20)	C1=CC=C(C=C1)C(=O)NC(=C(Cl)Cl)S(=O)(=O)C2=CC=C(C=C2)Cl	SSVRAODLVNXLIR-UHFFFAOYSA-N	390.670		chebi:22702		lincs	LSM-22708;	;formula	C15H10Cl3NO3S
chebi:67048				N-(2-hydroxytetradecanoyl)-4-hydroxysphinganine		WSGDXSYLEUNHJC-LRBNLHMASA-N	N-(2-hydroxytetradecanoyl)phytoceramide	InChI=1S/C32H65NO5/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-29(35)31(37)28(27-34)33-32(38)30(36)26-24-22-20-17-14-12-10-8-6-4-2/h28-31,34-37H,3-27H2,1-2H3,(H,33,38)/t28-,29+,30?,31-/m0/s1	N-(2-hydroxyhexadecanoyl)phytosphingosine	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCC	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetradecanamide	phytosphingosine-2-hydroxy-14:0	Cer(t18:0/14:0(2OH))	543.86220	C32H65NO5	PHC-C 18:0/14:0		chebi:31998		metacyc	CPD-8450;	;formula	C32H65NO5
chebi:69885				ajugapantin A		550.59470	KBIJVGBQDPMKKO-BAOLRMIKSA-N	C28H38O11	C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H]([C@@H](CC[C@]22CO2)OC(C)=O)[C@@]1(C)C[C@H](OC(C)=O)C1=CC(=O)OC1	InChI=1S/C28H38O11/c1-15-9-23(39-19(5)32)28(14-35-16(2)29)25(21(37-17(3)30)7-8-27(28)13-36-27)26(15,6)11-22(38-18(4)31)20-10-24(33)34-12-20/h10,15,21-23,25H,7-9,11-14H2,1-6H3/t15-,21-,22+,23+,25-,26+,27+,28-/m1/s1	(1R,4R,4aR,5S,6R,8S,8aR)-8a-[(acetyloxy)methyl]-5-[(2S)-2-(acetyloxy)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxirane]-4,8-diyl diacetate		chebi:47622	chebi:133131	chebi:50523	chebi:49193		pmid	21682262;	;formula	C28H38O11;	;reaxys	5686507
chebi:119384				LSM-30833		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C33H37N3O4/c1-22-18-36(23(2)20-37)33(39)31-30(27-16-10-11-17-28(27)35(31)4)26-15-9-8-14-25(26)21-40-29(22)19-34(3)32(38)24-12-6-5-7-13-24/h5-17,22-23,29,37H,18-21H2,1-4H3/t22-,23-,29-/m1/s1	ULIRFODWPVJJJM-VDWGHMIBSA-N	539.666	C33H37N3O4		chebi:46867		lincs	LSM-30833;	;formula	C33H37N3O4
chebi:82879				tetradecaphytosphingosine(1+)		tetradeca-4-hydroxysphinganine	QDBLJDVWLXPWOQ-MJBXVCDLSA-O	CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO	C14-phytosphingosine(1+)	262.40820	C14H32NO3	(2S,3S,4R)-1,3,4-trihydroxytetradecan-2-aminium	InChI=1S/C14H31NO3/c1-2-3-4-5-6-7-8-9-10-13(17)14(18)12(15)11-16/h12-14,16-18H,2-11,15H2,1H3/p+1/t12-,13+,14-/m0/s1	4-hydroxytetradecasphinganine(1+)		chebi:84410		formula	C14H32NO3
chebi:59693				cycrimine hydrochloride		Cl.OC(CCN1CCCCC1)(C1CCCC1)c1ccccc1	323.90100	cycrimine HCl	C19H30ClNO	(+-)-cycrimine hydrochloride	InChI=1S/C19H29NO.ClH/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H	WBCWFMFZMRFRLT-UHFFFAOYSA-N	1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol hydrochloride	(+-)-cycrimine HCl	alpha-cyclopentyl-alpha-phenyl-1-piperidinepropanol hydrochloride				cas	126-02-3;	;drugbank	DB00942;	;beilstein	3750497;	;formula	C19H30ClNO
chebi:71683				D-gamma-glutamyl-D-glutamic acid		D-gamma-Glu-D-Glu	N[C@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O	InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t5-,6-/m1/s1	D-gamma-glutamyl-D-glutamic acid	276.24320	C10H16N2O7	OWQDWQKWSLFFFR-PHDIDXHHSA-N		chebi:46761		reaxys	1729789;	;formula	C10H16N2O7
chebi:71271				saxagliptin hydrate		(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile--water (1/1)	O.[H][C@]12C[C@@H](C#N)N(C(=O)[C@@H](N)C34CC5CC(CC(O)(C5)C3)C4)[C@@]1([H])C2	(1S,3S,5S)-2-((2S)-Amino(3-hydroxytricyclo(3.3.1.13,7)dec-1-yl)acetyl)2-azabicyclo(3.1.0)hexane-3-carbonitrile monohydrate	Onglyza	saxagliptin monohydrate	InChI=1S/C18H25N3O2.H2O/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;/h10-15,23H,1-7,9,20H2;1H2/t10?,11?,12-,13+,14+,15-,17?,18?;/m1./s1	AFNTWHMDBNQQPX-NHKADLRUSA-N	333.42530	C18H27N3O3				kegg	D09753;	;formula	C18H27N3O3;	;patent	WO2008131149;	;cas	945667-22-1;	;drugbank	DB06335;	;pmid	21348538	22001114	19890244	21437102	21086586	22349123	21042540	22221000	22776778	22943617	22054301	20460554	20402634;	;reaxys	18655324
chebi:47622		chebi:13799	chebi:22189	chebi:13244	chebi:2406		acetate ester		acetate esters	Acetic ester	acetate	C2H3O2R	an acetyl ester	59.04400	CC(=O)O[*]	acetyl esters	Acetyl ester	acetates		chebi:33308		wikipedia	Acetate#Esters;	;kegg	C01883;	;formula	C2H3O2R
chebi:62983				sodium malonate		[Na+].[Na+].[O-]C(=O)CC([O-])=O	Malonic acid, disodium salt	Propanedioic acid, disodium salt	sodium malonate dibasic	InChI=1S/C3H4O4.2Na/c4-2(5)1-3(6)7;;/h1H2,(H,4,5)(H,6,7);;/q;2*+1/p-2	disodium propanedioate	disodium malonate	148.02510	C3H2Na2O4	PRWXGRGLHYDWPS-UHFFFAOYSA-L	Malonic acid, sodium salt	malonic acid disodium salt	Propanedioic acid, sodium salt (1:2)				agr	IND43917332;	;patent	CN101589666;	;reaxys	3917013;	;formula	C3H2Na2O4;	;cas	141-95-7
chebi:82548				Vat Yellow 4		332.35090	O=c1c2ccccc2c2ccc3c4c(ccc1c24)c1ccccc1c3=O	ZTWQZJLUUZHJGS-UHFFFAOYSA-N	Dibenzo[b,def]chrysene-7,14-dione	C.I. Vat Yellow 4	C24H12O2	InChI=1S/C24H12O2/c25-23-17-7-3-1-5-13(17)15-9-11-20-22-16(10-12-19(23)21(15)22)14-6-2-4-8-18(14)24(20)26/h1-12H				cas	128-66-5;	;kegg	C19545;	;formula	C24H12O2
chebi:94227				3-amino-4-(4-chlorophenyl)-6-cyclopropyl-2-thieno[2,3-b]pyridinecarbonitrile		AYQQGYIYYGFQGA-UHFFFAOYSA-N	C17H12ClN3S	InChI=1S/C17H12ClN3S/c18-11-5-3-9(4-6-11)12-7-13(10-1-2-10)21-17-15(12)16(20)14(8-19)22-17/h3-7,10H,1-2,20H2	325.817	C1CC1C2=NC3=C(C(=C2)C4=CC=C(C=C4)Cl)C(=C(S3)C#N)N				lincs	LSM-4850;	;formula	C17H12ClN3S
chebi:16946		chebi:21346	chebi:43628	chebi:13129	chebi:6258		L-kynurenine		3-(2-aminobenzoyl)-L-alanine	208.21390	KYNURENINE	InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1	(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid	C10H12N2O3	3-Anthraniloyl-L-alanine	YGPSJZOEDVAXAB-QMMMGPOBSA-N	L-Kynurenine	N[C@@H](CC(=O)c1ccccc1N)C(O)=O		chebi:28683	chebi:83822		wikipedia	Kynurenine;	;pdbechem	KYN;	;kegg	C00328;	;hmdb	HMDB00684;	;formula	C10H12N2O3;	;cas	2922-83-0;	;drugbank	DB02070;	;reaxys	2942333;	;metacyc	CPD-14736;	;knapsack	C00007604;	;pmid	22770225
chebi:51696				N-(2-benzoyl-1-methylvinyl)acetamide		203.23716	LIXULBRIODGJKN-UHFFFAOYSA-N	N-(4-oxo-4-phenylbut-2-en-2-yl)acetamide	C12H13NO2	InChI=1S/C12H13NO2/c1-9(13-10(2)14)8-12(15)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14)	CC(=O)NC(C)=CC(=O)c1ccccc1		chebi:76224	chebi:51690		cas	1137-97-9;	;beilstein	2095732;	;formula	C12H13NO2
chebi:85791				N-stearoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine		(2R)-5-hydroxy-2-{[(9Z)-octadec-9-enoyl]oxy}-5,10-dioxo-4,6-dioxa-9-aza-5lambda(5)-phosphaheptacosan-1-yl (9Z)-octadec-9-enoate	1010.49560	GNAPJEPSPJZGSJ-WJOAKYJCSA-N	CCCCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	InChI=1S/C59H112NO9P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(61)60-52-53-67-70(64,65)68-55-56(69-59(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-66-58(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h26-27,29-30,56H,4-25,28,31-55H2,1-3H3,(H,60,61)(H,64,65)/b29-26-,30-27-/t56-/m1/s1	N-octadecanoyl-1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine	C59H112NO9P		chebi:61232		formula	C59H112NO9P
chebi:106179				N-[[(2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide		494.354	InChI=1S/C22H25BrFN3O4/c1-13-10-27(14(2)12-28)22(30)18-8-16(23)9-25-20(18)31-19(13)11-26(3)21(29)15-4-6-17(24)7-5-15/h4-9,13-14,19,28H,10-12H2,1-3H3/t13-,14+,19-/m1/s1	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@@H](C)CO	C22H25BrFN3O4	WRXISDPBFZAALF-BIENJYKASA-N				lincs	LSM-17540;	;formula	C22H25BrFN3O4
chebi:81994				fenfuram		2-Methyl-N-phenyl-3-furancarboxamide	InChI=1S/C12H11NO2/c1-9-11(7-8-15-9)12(14)13-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)	2-Methyl-3-furanilide	C12H11NO2	Fenfurame	2-Methyl-N-phenylfuran-3-carboxamide	Cc1occc1C(=O)Nc1ccccc1	2-Methylfuran-3-carboxanilide	JFSPBVWPKOEZCB-UHFFFAOYSA-N	201.22120		chebi:13248		agr	IND87099846;	;kegg	C18833;	;formula	C12H11NO2;	;pesticides	fenfuram;	;cas	24691-80-3;	;reaxys	153863
chebi:116105				4-(2,6-dimethylphenoxy)-5-methoxy-2-(2-pyridinyl)pyrimidine		C18H17N3O2	InChI=1S/C18H17N3O2/c1-12-7-6-8-13(2)16(12)23-18-15(22-3)11-20-17(21-18)14-9-4-5-10-19-14/h4-11H,1-3H3	CC1=C(C(=CC=C1)C)OC2=NC(=NC=C2OC)C3=CC=CC=N3	307.347	LTVKLRHBVSLSPX-UHFFFAOYSA-N				lincs	LSM-27561;	;formula	C18H17N3O2
chebi:129044				[(3aR,4R,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone		InChI=1S/C20H27BrN2O2/c1-22-17-8-7-14(21)11-16(17)19-15(18(22)12-24)9-10-23(19)20(25)13-5-3-2-4-6-13/h7-8,11,13,15,18-19,24H,2-6,9-10,12H2,1H3/t15-,18-,19-/m0/s1	CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)Br)C(=O)C4CCCCC4)CO	C20H27BrN2O2	BKTNQFPVSPQVST-SNRMKQJTSA-N	407.345				lincs	LSM-40596;	;formula	C20H27BrN2O2
chebi:105196				N-[4-(9H-fluoren-9-yl)-1-piperazinyl]-1-pyridin-4-ylethanimine		PXCQCBOGRVCHKF-UHFFFAOYSA-N	InChI=1S/C24H24N4/c1-18(19-10-12-25-13-11-19)26-28-16-14-27(15-17-28)24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-13,24H,14-17H2,1H3	368.475	CC(=NN1CCN(CC1)C2C3=CC=CC=C3C4=CC=CC=C24)C5=CC=NC=C5	C24H24N4				lincs	LSM-16559;	;formula	C24H24N4
chebi:68864				rel-(-)-(1S,4R,10R)-1-hydroxy-4-methoxycembra-2E,7E,11Z-trien-20,10-olide		348.47640	(4S*,5E,7R*,10E,13R*)-4-hydroxy-7-methoxy-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one	SNVXMOVBQLWNPN-ATPCUWRTSA-N	C21H32O4	InChI=1S/C21H32O4/c1-15(2)21(23)10-8-17-14-18(25-19(17)22)13-16(3)7-6-9-20(4,24-5)11-12-21/h7,11-12,14-15,18,23H,6,8-10,13H2,1-5H3/b12-11+,16-7+/t18-,20-,21-/m1/s1	CO[C@]1(C)CC\\C=C(C)\\C[C@H]2OC(=O)C(CC[C@](O)(C(C)C)\\C=C\\1)=C2		chebi:49193	chebi:25698	chebi:26878		pmid	22032651;	;formula	C21H32O4
chebi:50618				(R)-alpha-aminopropionitrile		D-alanine nitrile	UAMZETBJZRERCQ-GSVOUGTGSA-N	C3H6N2	InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3/t3-/m1/s1	70.09322	C[C@@H](N)C#N	(2R)-2-aminopropanenitrile		chebi:27959		beilstein	6114684;	;formula	C3H6N2
chebi:133019				chlorphthalim		N-(4-chlorophenyl)-3,4,5,6-tetrahydrophthalimide	C1C2=C(CCC1)C(N(C2=O)C=3C=CC(=CC3)Cl)=O	N-(4-chlorophenyl)cyclohex-1-ene-1,2-dicarboximide	N-(p-chlorophenyl)-3,4,5,6-tetrahydrophthalimide	InChI=1S/C14H12ClNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8H,1-4H2	Chlorindrin	N-(p-chlorophenyl)cyclohex-1-ene-1,2-dicarboximide	MJQBFSWPMMHVSM-UHFFFAOYSA-N	261.704	2-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione	C14H12ClNO2		chebi:82851	chebi:55417		cas	88402-43-1	39985-63-2;	;formula	C14H12ClNO2
chebi:105489				4-bromo-N-(6-quinoxalinylmethylideneamino)benzamide		DKSSXGFTZNCTDE-UHFFFAOYSA-N	C16H11BrN4O	355.189	InChI=1S/C16H11BrN4O/c17-13-4-2-12(3-5-13)16(22)21-20-10-11-1-6-14-15(9-11)19-8-7-18-14/h1-10H,(H,21,22)	C1=CC(=CC=C1C(=O)NN=CC2=CC3=NC=CN=C3C=C2)Br				lincs	LSM-16852;	;formula	C16H11BrN4O
chebi:65293				phosphatidylcholine 28:1		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	GPCho(28:1)	PC 28:1	C36H70NO8P	PC(28:1)	phosphatidylcholine(28:1)		chebi:57643		formula	C36H70NO8P
chebi:17421		chebi:5662	chebi:24497	chebi:14390		heparan sulfate N-acetyl-alpha-D-glucosaminide		Heparan sulfate N-acetyl-alpha-D-glucosaminide		chebi:27425	chebi:24495	chebi:35721		kegg	C04649;	;formula	
chebi:3192				Bruceoside A		InChI=1S/C32H42O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,8,12-13,15-16,19-26,28,33,36-40H,7,9-10H2,1-5H3/t12-,13-,15+,16+,19+,20-,21+,22+,23+,24+,25+,26-,28+,30-,31+,32-/m0/s1	682.668	COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3C[C@H]1[C@H](C)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	AKSGLPBROCFVSE-TUHDNREHSA-N	Bruceoside A	C32H42O16				cas	63306-30-9;	;kegg	C08753;	;knapsack	C00003703;	;formula	C32H42O16
chebi:91112				N-butyl-N-(3-carboxypropyl)nitrosamine		C(=O)(O)CCCN(CCCC)N=O	N-nitroso-N-butyl-N-(3-carboxypropyl)amine	InChI=1S/C8H16N2O3/c1-2-3-6-10(9-13)7-4-5-8(11)12/h2-7H2,1H3,(H,11,12)	4-(N-butyl-N-nitrosamino)butyric acid	BCN	4-[butyl(nitroso)amino]butanoic acid	N-butyl-(3-carboxypropyl)nitrosamine	BRN 2257968	C8H16N2O3	OAAQPYUFAOHUMT-UHFFFAOYSA-N	butyl(3-carboxypropyl)nitrosamine	BCPN	N-nitrosobutylcarboxypropylamine	188.225	4-(butylnitrosoamino)butanoic acid		chebi:35803	chebi:25384		cas	38252-74-3;	;reaxys	2257968;	;formula	C8H16N2O3;	;pmid	2588266	3922837	6884694	3050508	3180345
chebi:72707				(2S)-versicolorone		(2S)-versicolorone tricyclic form	386.35210	C20H18O8	InChI=1S/C20H18O8/c1-8(22)2-3-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/t9-/m1/s1	CC(=O)CC[C@H](CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O	HORUZDQRRJSTED-SECBINFHSA-N	1,3,6,8-tetrahydroxy-2-[(2S)-1-hydroxy-5-oxohexan-2-yl]-9,10-anthraquinone	(2S)-versicolorone anthraquinone form		chebi:71653		formula	C20H18O8
chebi:82066				Benquinox		MQIVNMHALJNFMG-ILYHAJGMSA-N	241.24530	InChI=1S/C13H11N3O2/c17-13(10-4-2-1-3-5-10)15-14-11-6-8-12(16-18)9-7-11/h1-9,18H,(H,15,17)/b14-11-,16-12+	C13H11N3O2	ON=C1C=CC(C=C1)=NNC(=O)c1ccccc1		chebi:22702		cas	495-73-8;	;kegg	C18924;	;formula	C13H11N3O2
chebi:37460				4-phenanthryl hydrogen sulfate		274.29280	NGHHMZVUHHGUQB-UHFFFAOYSA-N	C14H10O4S	OS(=O)(=O)Oc1cccc2ccc3ccccc3c12	phenanthren-4-yl hydrogen sulfate	InChI=1S/C14H10O4S/c15-19(16,17)18-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9H,(H,15,16,17)	4-phenanthryl hydrogen sulfate		chebi:37457		beilstein	2537431;	;formula	C14H10O4S
chebi:100928				LSM-12301		InChI=1S/C31H42N4O4/c1-21-17-35(22(2)19-36)31(38)30-29(25-13-9-10-14-26(25)34(30)6)24-12-8-7-11-23(24)20-39-27(21)18-33(5)28(37)15-16-32(3)4/h7-14,21-22,27,36H,15-20H2,1-6H3/t21-,22+,27-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)CCN(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO	UPHSEAQPRHOHRJ-UMTXDNHDSA-N	534.691	C31H42N4O4		chebi:46867		lincs	LSM-12301;	;formula	C31H42N4O4
chebi:80394				(+)-Sophorol		FAPWSAQOVOBPCP-LLVKDONJSA-N	InChI=1S/C16H12O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,17-18H,6-7H2/t11-/m1/s1	C16H12O6	Oc1ccc2C(=O)[C@H](COc2c1)c1cc2OCOc2cc1O	300.26290		chebi:38741		cas	524-08-3;	;kegg	C16227;	;knapsack	C00009539;	;formula	C16H12O6
chebi:52686				(S)-butane-1,2-diol		BMRWNKZVCUKKSR-BYPYZUCNSA-N	90.12100	C4H10O2	(2S)-butane-1,2-diol	InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m0/s1	CC[C@H](O)CO		chebi:52682		beilstein	4290600;	;formula	C4H10O2
chebi:75827				myricetin 4'-O-alpha-D-glucopyranoside		InChI=1S/C21H20O13/c22-5-12-14(27)16(29)18(31)21(33-12)34-20-9(25)1-6(2-10(20)26)19-17(30)15(28)13-8(24)3-7(23)4-11(13)32-19/h1-4,12,14,16,18,21-27,29-31H,5H2/t12-,14-,16+,18-,21-/m1/s1	2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl alpha-D-glucopyranoside	480.37570	C21H20O13	OC[C@H]1O[C@H](Oc2c(O)cc(cc2O)-c2oc3cc(O)cc(O)c3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O	KNPOVLHCWHDBKU-UBIJYSGJSA-N		chebi:22390	chebi:28802		reaxys	10505965;	;formula	C21H20O13
chebi:127256				(6S,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C28H31N3O3/c32-19-25-28(22-13-11-21(12-14-22)9-5-8-20-6-1-2-7-20)24-17-30(18-27(34)31(24)25)26(33)16-23-10-3-4-15-29-23/h3-4,10-15,20,24-25,28,32H,1-2,6-8,16-19H2/t24-,25-,28+/m1/s1	C28H31N3O3	NAUONXSUQMPPJH-SKVJQKLOSA-N	C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CC=CC=N5	457.565				lincs	LSM-38816;	;formula	C28H31N3O3
chebi:79101				ganglioside X1		X1 ganglioside	beta-D-GalNAc-(1->4)-[beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-N-octadecanoylsphingosine	InChI=1S/C89H157N5O41/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(109)94-50(51(106)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-122-85-72(117)71(116)75(57(42-99)126-85)129-86-73(118)80(76(58(43-100)127-86)130-82-62(91-47(4)103)69(114)66(111)54(39-96)123-82)133-84-64(93-49(6)105)78(68(113)56(41-98)125-84)132-87-74(119)81(77(59(44-101)128-87)131-83-63(92-48(5)104)70(115)67(112)55(40-97)124-83)135-89(88(120)121)37-52(107)61(90-46(3)102)79(134-89)65(110)53(108)38-95/h33,35,50-59,61-87,95-101,106-108,110-119H,7-32,34,36-45H2,1-6H3,(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H,94,109)(H,120,121)/b35-33+/t50-,51+,52-,53+,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,65+,66-,67-,68+,69+,70+,71+,72+,73+,74+,75+,76-,77-,78+,79+,80+,81+,82-,83-,84-,85+,86-,87-,89-/m0/s1	(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	DCDUFQXTYNEZMU-GAVVVKQLSA-N	C89H157N5O41	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	1953.20780	beta-D-GalNAc-(1->4)-[beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-N-stearoylsphingosine	monosialoganglioside X1		chebi:36545		pmid	24841627	21207577;	;formula	C89H157N5O41;	;reaxys	21134576
chebi:67669				Lasiokaurinin		C23H34O8	LKQZANFJJKHPQL-PNUGJXDCSA-N	438.51130	InChI=1S/C23H34O8/c1-11(24)31-15-7-8-20(2,3)16-19(27)23(28)22-14(21(15,16)10-30-23)6-5-12(17(22)25)13(9-29-4)18(22)26/h12-17,19,25,27-28H,5-10H2,1-4H3/t12-,13+,14+,15+,16-,17-,19+,21-,22-,23-/m1/s1	[H][C@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@@H]1O)C(=O)[C@H]2COC				pmid	21534539;	;formula	C23H34O8
chebi:53595				poly(carbazole-2,7-diyl) macromolecule		poly(carbazole-2,7-diyl)	poly(2,7-carbazole)	poly(9H-carbazole-2,7-diyl)	(C12H7N)n				formula	(C12H7N)n
chebi:77327				CL-20		NDYLCHGXSQOGMS-UHFFFAOYSA-N	1,3,4,7,8,10-hexanitrooctahydro-1H-5,2,6-(epiminomethanetriylimino)imidazo[4,5-b]pyrazine	HNIW	Octahydro-1,3,4,7,8,10-hexanitro-5,2,6-(iminomethenimino)-1H-imidazo(4,5-b)pyrazine	InChI=1S/C6H6N12O12/c19-13(20)7-1-2-8(14(21)22)5(7)6-9(15(23)24)3(11(1)17(27)28)4(10(6)16(25)26)12(2)18(29)30/h1-6H	Hexanitrohexaazaisowurtzitane	C6H6N12O12	[O-][N+](=O)N1C2C3N(C4C(N3[N+]([O-])=O)N(C(C1N4[N+]([O-])=O)N2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O	438.18500				cas	135285-90-4;	;wikipedia	Hexanitrohexaazaisowurtzitane;	;pmid	23136867	22191394;	;formula	C6H6N12O12;	;reaxys	4834707
chebi:127117				1-[(1S,2aS,8bS)-1-(hydroxymethyl)-2-(phenylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-methoxyethanone		COCC(=O)N1C[C@@H]2[C@@H]([C@H](N2CC3=CC=CC=C3)CO)C4=CC=CC=C41	MGHMIPQLSFYHQM-SBHAEUEKSA-N	InChI=1S/C21H24N2O3/c1-26-14-20(25)23-12-18-21(16-9-5-6-10-17(16)23)19(13-24)22(18)11-15-7-3-2-4-8-15/h2-10,18-19,21,24H,11-14H2,1H3/t18-,19-,21+/m1/s1	C21H24N2O3	352.428				lincs	LSM-38679;	;formula	C21H24N2O3
chebi:66985				N-(docosanoyl)-4-hydroxyeicosasphinganine		PHC-B 20:0/22:0	PVYQVQNWNVQYMD-LFVSMIGWSA-N	C42H85NO4	N-(docosanoyl)-4-hydroxyicosasphinganine	668.12860	N-docosanoyl-C20-phytosphingosine	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC	Cer(t20:0/22:0)	InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h39-40,42,44-45,47H,3-38H2,1-2H3,(H,43,46)/t39-,40+,42-/m0/s1	N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]docosanamide	N-(docosanoyl)-4R-hydroxyeicosasphinganine		chebi:71985		reaxys	7318771;	;formula	C42H85NO4;	;lipid_maps_instance	LMSP02030012
chebi:31844				micronomicin sulfate		Micronomicin sulfate	C20H41N5O7.H2O4S				cas	66803-19-8;	;kegg	D01821;	;formula	C20H41N5O7.H2O4S
chebi:30024				hexaaquasodium(1+)		hexaaquasodium(I)	[H][O]([H])[Na+]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]	[Na(OH2)6](+)	SODIUM ION, 6 WATERS COORDINATED	GWBHWYLJIZSBDX-UHFFFAOYSA-N	hexaaquasodium(1+)	InChI=1S/Na.6H2O/h;6*1H2/q+1;;;;;;	H12NaO6	131.08145				pdbechem	NA6;	;gmelin	486146;	;formula	H12NaO6
chebi:104450				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4	PRTUIZBAVMDHAZ-ISCCLHIJSA-N	InChI=1S/C29H39N3O4/c1-20-17-32(15-14-22-8-6-5-7-9-22)21(2)19-36-26-13-12-24(30-28(33)23-10-11-23)16-25(26)29(34)31(3)18-27(20)35-4/h5-9,12-13,16,20-21,23,27H,10-11,14-15,17-19H2,1-4H3,(H,30,33)/t20-,21+,27-/m0/s1	C29H39N3O4	493.639		chebi:24995		lincs	LSM-15814;	;formula	C29H39N3O4
chebi:68016				nigrasin E		CC(=C)[C@H]1Cc2c(O1)cc(O)c1C(=O)[C@@]3(O)Oc4cc(O)ccc4[C@@]3(CC=C(C)C)Oc21	HUMOTOGWFSSVMP-ZYKLXPEUSA-N	(2R*,6aS,11bR)-5,6a,9-trihydroxy-11b-(3-methylbut-2-en-1-yl)-2-(prop-1-en-2-yl)-1,2,6a,11b-tetrahydro-6H-[1]benzofuro[3,2-b]furo[2,3-h]chromen-6-one	C25H24O7	InChI=1S/C25H24O7/c1-12(2)7-8-24-16-6-5-14(26)9-20(16)31-25(24,29)23(28)21-17(27)11-19-15(22(21)32-24)10-18(30-19)13(3)4/h5-7,9,11,18,26-27,29H,3,8,10H2,1-2,4H3/t18-,24-,25-/m1/s1	436.45390				reaxys	21444287;	;formula	C25H24O7;	;pmid	21401118
chebi:28818		chebi:47128	chebi:19806	chebi:9072		(24R)-24,25-dihydroxycalciol		(24R)-24,25-dihydroxycholecalciferol	24(R),25-Dihydroxyvitamin D3	C27H44O3	24R,25-dihydroxycholecalciferol	InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1	secalciferol	24R,25(OH)2D3	416.63646	Secalciferol	[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@@H](O)C(C)(C)O	(3S,5Z,7E,24R)-9,10-secocholesta-5,7,10-triene-3,24,25-triol	(24R)-24,25-dihydroxyvitamin D3	24R,25-dihydroxyvitamin D3	FCKJYANJHNLEEP-XRWYNYHCSA-N				cas	55721-11-4;	;beilstein	4567039;	;kegg	C07712	D00628;	;formula	C27H44O3	416.63646;	;lipid_maps_instance	LMST03020273
chebi:109801				2-[[5,6-bis(2-furanyl)-1,2,4-triazin-3-yl]thio]-1-(4-methoxyphenyl)ethanone		C20H15N3O4S	QYWTZJSMNORGMR-UHFFFAOYSA-N	393.418	COC1=CC=C(C=C1)C(=O)CSC2=NC(=C(N=N2)C3=CC=CO3)C4=CC=CO4	InChI=1S/C20H15N3O4S/c1-25-14-8-6-13(7-9-14)15(24)12-28-20-21-18(16-4-2-10-26-16)19(22-23-20)17-5-3-11-27-17/h2-11H,12H2,1H3		chebi:76224		lincs	LSM-21229;	;formula	C20H15N3O4S
chebi:120174				2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		BCMJULRZXHZHRC-DCZASFAJSA-N	C24H31N3O5	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3OC	441.521	InChI=1S/C24H31N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-11,16,18,20,22,28H,12-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18+,20+,22-/m1/s1				lincs	LSM-31617;	;formula	C24H31N3O5
chebi:82197				Erbon		366.45200	InChI=1S/C11H9Cl5O3/c1-11(15,16)10(17)19-3-2-18-9-5-7(13)6(12)4-8(9)14/h4-5H,2-3H2,1H3	C11H9Cl5O3	KMHZPJNVPCAUMN-UHFFFAOYSA-N	CC(Cl)(Cl)C(=O)OCCOc1cc(Cl)c(Cl)cc1Cl		chebi:35618		cas	136-25-4;	;kegg	C19072;	;formula	C11H9Cl5O3
chebi:88207				Hoffman's violet free base		InChI=1S/C26H31N3/c1-5-27-23-13-8-20(9-14-23)26(21-10-15-24(16-11-21)28-6-2)22-12-17-25(29-7-3)19(4)18-22/h8-18,27,29H,5-7H2,1-4H3/b26-21-,28-24+	C(\\C=1C=CC(=CC1)NCC)(/C=2C=C(C(=CC2)NCC)C)=C/3\\C=C/C(/C=C3)=N\\CC	N-ethyl-4-{[4-(ethylamino)phenyl][4-(ethylimino)cyclohexa-2,5-dien-1-ylidene]methyl}-2-methylaniline	C26H31N3	385.545	CNMRNUFFAOLBLH-OBZJKIMVSA-N		chebi:24783		formula	C26H31N3
chebi:17941		chebi:14166	chebi:4598		diisopropyl fluorophosphate		bis(propan-2-yl) fluorophosphate	Diisopropyl phosphorofluoridate	Isopropyl fluophosphate	C6H14FO3P	Diisopropyl phosphofluoridate	diisopropyl fluorophosphate	Diisopropylfluorophosphoric acid ester	Isofluorphate	Isoflurophosphate	Diisopropylphosphorofluoridate	Isopropyl phosphorofluoridate	Isoflurophate	Fluorodiisopropyl phosphate	184.14572	Diisopropyl fluorophosphonate	Diisopropyl fluorophosphate	Diisopropoxyphosphoryl fluoride	MUCZHBLJLSDCSD-UHFFFAOYSA-N	CC(C)OP(F)(=O)OC(C)C	DFP	O,O'-Diisopropyl phosphoryl fluoride	Diisopropylfluorophosphate	Neoglaucit	InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3				wikipedia	Isoflurophate;	;drugbank	DB00677;	;kegg	D00043	C00202;	;formula	C6H14FO3P;	;cas	55-91-4
chebi:87717				(2E,7Z)-hexadecadienoyl-CoA(4-)		InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h11-12,16-17,24-26,30-32,36,47-48H,4-10,13-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b12-11-,17-16+/t26-,30-,31-,32+,36-/m1/s1	(2E,7Z)-hexadecadienoyl-CoA	YQARRKBGBKPBCX-DVZFGLDUSA-J	997.882	trans,cis-2,7-hexadecadienoyl-CoA(4-)	trans,cis-2,7-hexadecadienoyl-coenzyme A(4-)	C37H58N7O17P3S	(2E,7Z)-hexadecadienoyl-coenzyme A(4-)	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/CCC/C=C\\CCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O		chebi:85100	chebi:77330	chebi:83139		formula	C37H58N7O17P3S
chebi:71489				(6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA(4-)		InChI=1S/C39H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,14-15,26-28,32-34,38,49-50H,4,7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b6-5-,9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1	C39H58N7O17P3S	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	1021.90100	(6Z,9Z,12Z,15Z)-octadecatetraenoyl-coenzyme A(4-)	DDHCSALWDPRVCN-USWKVXSKSA-J		chebi:77330		formula	C39H58N7O17P3S
chebi:47248		chebi:34389		4-bromophenol		C6H5BrO	4-BROMOPHENOL	173.00730	4-bromophenol	4-Bromophenol				cas	106-41-2;	;pdbechem	BML;	;kegg	C14453;	;formula	C6H5BrO
chebi:120665				3-(3-ethoxypropyl)-1-[(4-oxo-1H-quinazolin-2-yl)methyl]-1-(phenylmethyl)thiourea		RCUFQEKOSIVSRM-UHFFFAOYSA-N	C22H26N4O2S	CCOCCCNC(=S)N(CC1=CC=CC=C1)CC2=NC(=O)C3=CC=CC=C3N2	InChI=1S/C22H26N4O2S/c1-2-28-14-8-13-23-22(29)26(15-17-9-4-3-5-10-17)16-20-24-19-12-7-6-11-18(19)21(27)25-20/h3-7,9-12H,2,8,13-16H2,1H3,(H,23,29)(H,24,25,27)	410.534				lincs	LSM-32107;	;formula	C22H26N4O2S
chebi:107868				2-chloro-3-propan-2-yliminonaphthalene-1,4-dione		InChI=1S/C13H12ClNO2/c1-7(2)15-11-10(14)12(16)8-5-3-4-6-9(8)13(11)17/h3-7,10H,1-2H3	C13H12ClNO2	249.693	BMCSANQVRHIBFE-UHFFFAOYSA-N	CC(C)N=C1C(C(=O)C2=CC=CC=C2C1=O)Cl		chebi:3992	chebi:24783		lincs	LSM-19245;	;formula	C13H12ClNO2
chebi:80622				Albendazole-beta-hydroxysulphone		HXRHOFREEVMBGY-UHFFFAOYSA-N	COC(=O)Nc1nc2cc(ccc2[nH]1)S(=O)(=O)CC(C)O	InChI=1S/C12H15N3O5S/c1-7(16)6-21(18,19)8-3-4-9-10(5-8)14-11(13-9)15-12(17)20-2/h3-5,7,16H,6H2,1-2H3,(H2,13,14,15,17)	313.33000	C12H15N3O5S		chebi:16385		cas	80983-30-8;	;kegg	C16628;	;formula	C12H15N3O5S
chebi:94917				1-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C31H34ClF3N4O6S/c1-19-16-39(20(2)18-40)29(41)15-21-14-25(37-30(42)36-24-8-4-22(5-9-24)31(33,34)35)10-13-27(21)45-28(19)17-38(3)46(43,44)26-11-6-23(32)7-12-26/h4-14,19-20,28,40H,15-18H2,1-3H3,(H2,36,37,42)/t19-,20+,28-/m0/s1	683.140	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO	XRPJGHLZVLSNAZ-BCDQWZCSSA-N	C31H34ClF3N4O6S		chebi:35358		lincs	LSM-6136;	;formula	C31H34ClF3N4O6S
chebi:34381				4-(N-Maleimido)benzyltrimethylammonium iodide		372.202	CYQZRTCPSJCHIO-UHFFFAOYSA-M	[I-].C[N+](C)(C)Cc1ccc(cc1)N1C(=O)C=CC1=O	InChI=1S/C14H17N2O2.HI/c1-16(2,3)10-11-4-6-12(7-5-11)15-13(17)8-9-14(15)18;/h4-9H,10H2,1-3H3;1H/q+1;/p-1	4-(N-Maleimido)benzyltrimethylammonium iodide	C14H17N2O2.I	MBTA				cas	40748-21-8;	;kegg	C13677;	;formula	C14H17N2O2.I
chebi:77490				ginsenoside Mx		C41H70O12	ginsenoside Mx	InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-51-35-33(48)30(45)24(43)19-50-35)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30-,31+,32-,33+,34+,35-,36-,38-,39+,40+,41-/m0/s1	(3beta,12beta)-3,12-dihydroxydammar-24-en-20-yl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside	754.98730	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C	YNBYFOIDLBTOMW-IPTBNLQOSA-N		chebi:22798		patent	WO2004054590;	;metacyc	CPD-15456;	;formula	C41H70O12;	;reaxys	10143427
chebi:58890				2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate(2-)		1-deoxy-1-[(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-5-O-phosphonato-D-ribitol	2,5-diamino-6-(1-D-ribitylamino)-4(3H)-pyrimidinone 5'-phosphate(2-)	ACIVVGBVOVHFPQ-RPDRRWSUSA-L	353.22580	2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate	2,5-diamino-6-(5-phospho-D-ribitylamino)pyrimidin-4(3H)-one(2-)	Nc1nc(NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c(N)c(=O)[nH]1	InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/p-2/t3-,4+,6-/m0/s1	C9H16N5O8P				formula	C9H16N5O8P
chebi:16562		chebi:11647	chebi:19762	chebi:1264	chebi:25974		2-phenylacetamide		benzeneacetamide	alpha-toluamide	LSBDFXRDZJMBSC-UHFFFAOYSA-N	NC(=O)Cc1ccccc1	2-phenylacetamide	135.16320	2-Phenylacetamide	InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)	phenylacetic acid amide	phenyl-beta-acetylamine	alpha-phenylacetamide	C8H9NO	phenylacetamide		chebi:29347		pmid	22548364;	;beilstein	507886;	;kegg	C02505;	;hmdb	HMDB10715;	;formula	C8H9NO;	;gmelin	101820;	;um-bbd_compid	c0648;	;cas	103-81-1;	;reaxys	507886;	;metacyc	CPD-238
chebi:119701				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide		504.579	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)C(=O)C4=CN=CC=C4)[C@H](C)CO	InChI=1S/C28H32N4O5/c1-18-15-32(19(2)17-33)28(35)23-12-21(22-9-5-6-10-24(22)36-4)14-30-26(23)37-25(18)16-31(3)27(34)20-8-7-11-29-13-20/h5-14,18-19,25,33H,15-17H2,1-4H3/t18-,19+,25-/m0/s1	C28H32N4O5	DLWWRBINVHEARI-CEYNDMKZSA-N				lincs	LSM-31146;	;formula	C28H32N4O5
chebi:51202				calix[4]arene		GQPLZGRPYWLBPW-UHFFFAOYSA-N	InChI=1S/C28H24/c1-5-21-13-22(6-1)18-24-8-3-10-26(15-24)20-28-12-4-11-27(16-28)19-25-9-2-7-23(14-25)17-21/h1-16H,17-20H2	C28H24	C1c2cccc(Cc3cccc(Cc4cccc(Cc5cccc1c5)c4)c3)c2	pentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene	360.49016				beilstein	4815829;	;formula	C28H24
chebi:115681				3-(4-ethoxyanilino)-3-mercapto-1-(4-methyl-3-nitrophenyl)-2-(1-pyridin-1-iumyl)-2-propen-1-one		C23H22N3O4S	436.505	UMYVGHMKCQMLTG-UHFFFAOYSA-O	CCOC1=CC=C(C=C1)NC(=C(C(=O)C2=CC(=C(C=C2)C)[N+](=O)[O-])[N+]3=CC=CC=C3)S	InChI=1S/C23H21N3O4S/c1-3-30-19-11-9-18(10-12-19)24-23(31)21(25-13-5-4-6-14-25)22(27)17-8-7-16(2)20(15-17)26(28)29/h4-15H,3H2,1-2H3,(H-,24,27,31)/p+1				lincs	LSM-27138;	;formula	C23H22N3O4S
chebi:7915				pantoprazole		pantoprazol	COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC	pantoprazole	383.37093	C16H15F2N3O4S	IQPSEEYGBUAQFF-UHFFFAOYSA-N	5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole	InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)	pantoprazolum		chebi:35618		wikipedia	Pantoprazole;	;beilstein	5361474;	;lincs	LSM-1390;	;kegg	C11806	D05353;	;hmdb	HMDB05017;	;formula	C16H15F2N3O4S;	;patent	US4758579	EP166287;	;cas	102625-70-7;	;drugbank	DB00213;	;reaxys	5361474;	;pmid	11110229	11240974
chebi:9380				syringin		4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenyl beta-D-glucopyranoside	Eleutheroside B	Methoxyconiferine	Syringenin	Syringoside	InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1	beta-Terpineol	MAGNOLENIN A	Syringin	372.36706	C17H24O9	Syrigin	Ligustrin	Lilacin	QJVXKWHHAMZTBY-GCPOEHJPSA-N	COc1cc(cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\\C=C\\CO		chebi:51681	chebi:15734	chebi:22798		wikipedia	Syringin;	;beilstein	97166;	;kegg	C01533	C17517;	;formula	C17H24O9;	;cas	138-87-4	118-34-3;	;reaxys	97166;	;pmid	23620140	23666001	23678812;	;knapsack	C00007328	C00000010	C00030167;	;metacyc	CPD-63
chebi:19052				1-hydroxyalkyl-sn-glycerols		1-hydroxyalkyl-sn-glycerols		chebi:36594		kegg	C03658;	;formula	
chebi:3023				benzbromarone		Benzbromarone	C17H12Br2O3	InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3	2-ethyl-3-(3,5-dibrom-4-hydroxybenzoyl)benzofuran	WHQCHUCQKNIQEC-UHFFFAOYSA-N	Uroleap (TN)	3,5-dibromo-4-hydroxyphenyl-2-ethyl-3-benzofuranyl ketone	(3,5-dibromo-4-hydroxyphenyl)(2-ethyl-1-benzofuran-3-yl)methanone	CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1	424.08338		chebi:76224		cas	3562-84-3;	;beilstein	273668;	;lincs	LSM-2239;	;kegg	D01056;	;formula	C17H12Br2O3
chebi:15535		chebi:49814	chebi:7817	chebi:14707	chebi:25738		oxalyl-CoA		OXALYL-COENZYME A	InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/t11-,14-,15-,16+,20-/m1/s1	QVXMZFTWJVBUHP-IBOSZNHHSA-N	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)=O	C23H36N7O19P3S	Oxalyl-CoA	839.55500	3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(oxalylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)		chebi:37555		kegg	C00313;	;pmid	5472155	12834851	18162462;	;formula	C23H36N7O19P3S;	;reaxys	15648689
chebi:50060				ent-cassa-12,15-diene		5beta,8alpha,9beta,10alpha,14beta-13-ethenyl-14-methylpodocarp-12-ene	JQPDOKGAOXSRJD-SVEODPQUSA-N	[H][C@]12CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])CC=C(C=C)[C@H]2C	C20H32	InChI=1S/C20H32/c1-6-15-8-10-17-16(14(15)2)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8,14,16-18H,1,7,9-13H2,2-5H3/t14-,16-,17-,18-,20+/m1/s1	272.46808	5beta,8alpha,9beta,10alpha,14beta-14-methyl-13-vinylpodocarp-12-ene	ent-cassa-12,15-diene				beilstein	9644185;	;kegg	C18226;	;formula	C20H32
chebi:131210				3-(2-fluorophenyl)-1-[(2S,3S)-4-[(4-fluorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-1-[(2S)-1-hydroxypropan-2-yl]urea		C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC	499.573	InChI=1S/C23H31F2N3O5S/c1-16(13-28(17(2)15-29)23(30)26-21-8-6-5-7-20(21)25)22(33-4)14-27(3)34(31,32)19-11-9-18(24)10-12-19/h5-12,16-17,22,29H,13-15H2,1-4H3,(H,26,30)/t16-,17-,22+/m0/s1	C23H31F2N3O5S	DYSXQKGXYVAXRN-PNLZDCPESA-N		chebi:35358		lincs	LSM-12624;	;formula	C23H31F2N3O5S
chebi:78543				ponatinib		AP 24534	C29H27F3N6O	ponatinib	InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)	AP24534	PHXJVRSECIGDHY-UHFFFAOYSA-N	532.55950	3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide	ponatinibum	CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1		chebi:73474	chebi:22702		wikipedia	Ponatinib;	;lincs	LSM-1151;	;kegg	D09950;	;formula	C29H27F3N6O;	;cas	943319-70-8;	;patent	US2014038920;	;pmid	24768818	24297701	24552773	24408322	24586514	24481648	24729118	24596204	24695735	24550512	24807266	24402926	24766374	24602068	24407160	24472312	24756787	24934866;	;reaxys	12923700
chebi:104698				1-(4-fluorophenyl)-3-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CNC	C29H41FN4O5	InChI=1S/C29H41FN4O5/c1-19-17-34(20(2)18-35)28(36)25-15-24(33-29(37)32-23-10-8-22(30)9-11-23)12-13-26(25)39-21(3)7-5-6-14-38-27(19)16-31-4/h8-13,15,19-21,27,31,35H,5-7,14,16-18H2,1-4H3,(H2,32,33,37)/t19-,20-,21+,27+/m1/s1	544.659	QNMRQELCDYNENZ-MEFYPOPPSA-N		chebi:24995		lincs	LSM-16061;	;formula	C29H41FN4O5
chebi:131955				(5E)-tetradecenoyl-CoA		975.876	trans-5-tetradecenoyl-coenzyme A	(5E)-tetradecenoyl-coenzyme A	C35H60N7O17P3S	InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,22-24,28-30,34,45-46H,4-10,13-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b12-11+/t24-,28-,29-,30+,34-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(5E)-tetradec-5-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	MRVDZOHJMLTLHJ-MCZZQJTKSA-N	(E)-tetradec-5-enoyl-CoA	trans-5-tetradecenoyl-CoA	(E)-tetradec-5-enoyl-coenzyme A	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC/C=C/CCCCCCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O		chebi:33184	chebi:51006	chebi:85348		pmid	15466478;	;formula	C35H60N7O17P3S
chebi:89299				PI(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)		Phosphatidylinositol(22:5w3/16:0)	PIno(22:5n3/16:0)	1-Docosapentaenoyl-2-palmitoyl-sn-glycero-3-phosphoinositol	PIno(22:5/16:0)	PI(22:5w3/16:0)	Phosphatidylinositol(22:5/16:0)	Phosphatidylinositol(22:5n3/16:0)	[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(hexadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(38:5)	PI(38:5)	885.114	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O	PI(22:5/16:0)	InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24-25,39,42-47,50-54H,3-4,6,8-10,12,14-16,19,22-23,26-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,18-17-,21-20-,25-24-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	YNZSTCIWFMYXJU-XDOZVXPWSA-N	C47H81O13P	PIno(22:5w3/16:0)	PI(22:5n3/16:0)	Phosphatidylinositol(38:5)	1-(7Z,10Z,13Z,16Z,19Z-Docosapentaenoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09918;	;metacyc	Phosphatidylinositols;	;formula	C47H81O13P;	;pmid	20671299
chebi:20814				phenanthrene-9,10-diol		Oc1c(O)c2ccccc2c2ccccc12	C14H10O2	210.22800	9,10-phenanthrenediol	9,10-dihydroxyphenanthrene	InChI=1S/C14H10O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,15-16H	ODUSUXJNDWKJKH-UHFFFAOYSA-N	phenanthrene-9,10-diol		chebi:37453		cas	604-84-2;	;beilstein	2370333;	;formula	C14H10O2;	;um-bbd_compid	c0541
chebi:122056				2-(3,5-dimethyl-1-pyrazolyl)-N-[[3-(4-fluorophenyl)-1-(4-methylphenyl)-4-pyrazolyl]methyl]ethanamine		CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)F)CNCCN4C(=CC(=N4)C)C	C24H26FN5	InChI=1S/C24H26FN5/c1-17-4-10-23(11-5-17)30-16-21(24(28-30)20-6-8-22(25)9-7-20)15-26-12-13-29-19(3)14-18(2)27-29/h4-11,14,16,26H,12-13,15H2,1-3H3	403.496	SCKXXJKTIMSHFN-UHFFFAOYSA-N				lincs	LSM-33499;	;formula	C24H26FN5
chebi:106950				1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		InChI=1S/C30H47N5O6/c1-19-16-35(20(2)18-36)29(37)25-15-24(33(6)7)12-13-26(25)40-21(3)11-9-10-14-39-27(19)17-34(8)30(38)31-28-22(4)32-41-23(28)5/h12-13,15,19-21,27,36H,9-11,14,16-18H2,1-8H3,(H,31,38)/t19-,20+,21-,27-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C	573.725	AQPDNHSQVUKPGE-WFQVPWNOSA-N	C30H47N5O6		chebi:24995		lincs	LSM-18304;	;formula	C30H47N5O6
chebi:76420				(3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosa-11,14,17,20-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C47H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h8-9,11-12,14-15,17-18,33-36,40-42,46,55,58-59H,4-7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-4/b9-8-,12-11-,15-14-,18-17-/t35-,36-,40-,41-,42+,46-/m1/s1	(R)-3-hydroxy-(11Z,14Z,17Z,20Z)-hexacosatetraenoyl-coenzyme A(4-)	(R)-3-hydroxy-(11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA(4-)	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(3R)-hydroxy-(11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA	(3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoyl-coenzyme A(4-)	(R)-3-OH-C26:4(omega-6)-CoA(4-)	JGQXTWKIPSTHPW-RRFHJBMGSA-J	D-3-hydroxy-(11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA(4-)	1150.11300	C47H74N7O18P3S		chebi:57319	chebi:65102		formula	C47H74N7O18P3S
chebi:6530				longifolene		204.35106	PDSNLYSELAIEBU-UHFFFAOYSA-N	InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3	Longifolene	CC1(C)CCCC2(C)C3CCC(C13)C2=C	longifolene	C15H24	4,8,8-trimethyl-9-methylidenedecahydro-1,4-methanoazulene				cas	475-20-7;	;kegg	C09699;	;formula	C15H24;	;lipid_maps_instance	LMPR0103500001;	;beilstein	2044262;	;knapsack	C00003162
chebi:18349		chebi:20499	chebi:12623	chebi:1983		N(1)-(5-phospho-D-ribosyl)glycinamide		Glycineamideribotide	5'-Phosphoribosylglycineamide	C7H15N2O8P	5'-Phosphoribosylglycinamide	286.17644	N1-(5-Phospho-D-ribosyl)glycinamide	OBQMLSFOUZUIOB-HJZCUYRDSA-N	NCC(=O)NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	N-glycyl-5-O-phosphono-D-ribofuranosylamine	InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7?/m1/s1	Glycinamide ribonucleotide	N-glycyl-D-ribofuranosylamine 5-(dihydrogen phosphate)	Glycineamide ribonucleotide	GAR				drugbank	DB02236;	;kegg	C03838;	;formula	C7H15N2O8P
chebi:79736				ziram		305.84200	zinc bis(dimethyldithiocarbamate)	InChI=1S/2C3H7NS2.Zn/c2*1-4(2)3(5)6;/h2*1-2H3,(H,5,6);/q;;+2/p-2	bis-dimethyldithiocarbamate de zinc	dimethyldithiocarbamate zinc salt	C6H12N2S4Zn	bis(dimethylcarbamodithioato-S,S')zinc	zinc bis(dimethylthiocarbamoyl)disulfide	(T-4)-bis(dimethylcarbamodithioato-kappaS,kappaS')zinc	zinc bis(dimethylcarbamodithioate)	zinc bis(dimethyldithiocarbamoyl)disulphide	DUBNHZYBDBBJHD-UHFFFAOYSA-L	bis(dimethyldithiocarbamato)zinc	CN(C)C(=S)S[Zn]SC(=S)N(C)C				wikipedia	Ziram;	;pesticides	ziram;	;kegg	C15229;	;formula	C6H12N2S4Zn;	;cas	137-30-4;	;patent	US2492314;	;reaxys	3707008;	;pmid	1842586	22159898	16007644	8478981	18818210	20842346	23298479	24750788
chebi:16494		chebi:146958	chebi:6492	chebi:25058		lipoic acid		1,2-dithiolane-3-valeric acid	Thioctic acid	alpha-lipoic acid	alpha-Lipoic acid	Biletan	5-(dithiolan-3-yl)valeric acid	Acetate-replacing factor	Thioctansaeure	6,8-thioctic acid	Lipoic acid	Thioktsaeure	OC(=O)CCCCC1CCSS1	6-thioctic acid	5-(1,2-dithiolan-3-yl)valeric acid	5-(1,2-dithiolan-3-yl)pentanoic acid	Thioctsaeure	206.32756	6,8-thiotic acid	InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)	5-[3-(1,2-dithiolanyl)]pentanoic acid	C8H14O2S2	AGBQKNBQESQNJD-UHFFFAOYSA-N	liponic acid	6-thiotic acid	1,2-dithiolane-3-pentanoic acid	alpha-Liponsaeure		chebi:59643	chebi:48847		wikipedia	Lipoic_acid;	;beilstein	81853	122410;	;kegg	C00725	D00086;	;gmelin	720915;	;formula	C8H14O2S2;	;cas	62-46-4;	;drugbank	DB00166;	;ymdb	YMDB00334;	;pmid	7519986	7548757;	;ecmdb	ECMDB01451;	;reaxys	81853
chebi:123948				N-[(2R,3R)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		InChI=1S/C32H36N4O7/c1-20-16-36(21(2)18-37)31(39)25-14-23(33-30(38)13-22-7-5-4-6-8-22)9-11-26(25)43-29(20)17-35(3)32(40)34-24-10-12-27-28(15-24)42-19-41-27/h4-12,14-15,20-21,29,37H,13,16-19H2,1-3H3,(H,33,38)(H,34,40)/t20-,21+,29+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	UVTNCBQHXJQZIN-CGQTXMLISA-N	588.652	C32H36N4O7		chebi:22160		lincs	LSM-35390;	;formula	C32H36N4O7
chebi:37468				(3R,4R)-3,4-dihydrophenanthrene-3,4-diol		(3R,4R)-3,4-dihydrophenanthrene-3,4-diol	FOTICWSJABVKPW-OCCSQVGLSA-N	O[C@@H]1C=Cc2ccc3ccccc3c2[C@H]1O	C14H12O2	InChI=1S/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14+/m1/s1	212.24388		chebi:27051		beilstein	1912841;	;formula	C14H12O2
chebi:100157				2-[(3S,6aR,8R,10aR)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone		449.517	InChI=1S/C23H32FN3O5/c1-25-8-10-26(11-9-25)22(29)12-17-6-7-20-21(32-17)15-31-14-16(28)13-27(20)23(30)18-4-2-3-5-19(18)24/h2-5,16-17,20-21,28H,6-15H2,1H3/t16-,17+,20+,21-/m0/s1	JLPSQBARJGYMKN-NLEAXPPASA-N	CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3C(=O)C4=CC=CC=C4F)O	C23H32FN3O5				lincs	LSM-11534;	;formula	C23H32FN3O5
chebi:108053				2-[[2-cyano-3-(3,4-dimethoxyphenyl)-1-oxoprop-2-enyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester		RTLYNOPKCSATJI-UHFFFAOYSA-N	462.520	CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)C(=CC3=CC(=C(C=C3)OC)OC)C#N	InChI=1S/C25H22N2O5S/c1-4-32-25(29)22-19(17-8-6-5-7-9-17)15-33-24(22)27-23(28)18(14-26)12-16-10-11-20(30-2)21(13-16)31-3/h5-13,15H,4H2,1-3H3,(H,27,28)	C25H22N2O5S		chebi:23247		lincs	LSM-19430;	;formula	C25H22N2O5S
chebi:114798				2-[(3-chlorophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile		XZBNCNIMVWBANH-UHFFFAOYSA-N	InChI=1S/C16H15ClN4O/c1-2-4-13-15(16(22)21-20-13)14(11(8-18)9-19)10-5-3-6-12(17)7-10/h3,5-7,11,14H,2,4H2,1H3,(H2,20,21,22)	C16H15ClN4O	314.770	CCCC1=C(C(=O)NN1)C(C2=CC(=CC=C2)Cl)C(C#N)C#N				lincs	LSM-26260;	;formula	C16H15ClN4O
chebi:50972				7,8-dihydro-D-neopterin 2',3'-cyclic phosphate		Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H]1COP(O)(=O)O1	317.19544	7,8-dihydro-D-neopterin 2',3'-phosphate	InChI=1S/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)/t4-,6+/m1/s1	QXDMVWOCXHMTPE-XINAWCOVSA-N	2-amino-6-{(S)-hydroxy[(4R)-2-hydroxy-2-oxo-1,3,2-dioxaphospholan-4-yl]methyl}-7,8-dihydropteridin-4(3H)-one	7,8-dihydro-D-neopterin 2',3'-(dihydrogen phosphate)	7,8-dihydro-D-neopterin 2',3'-cyclic (dihydrogen phosphate)	C9H12N5O6P				formula	C9H12N5O6P
chebi:107095				1-(1,2,3-benzothiadiazol-5-yl)-3-(1-naphthalenyl)urea		C17H12N4OS	InChI=1S/C17H12N4OS/c22-17(18-12-8-9-16-15(10-12)20-21-23-16)19-14-7-3-5-11-4-1-2-6-13(11)14/h1-10H,(H2,18,19,22)	320.370	C1=CC=C2C(=C1)C=CC=C2NC(=O)NC3=CC4=C(C=C3)SN=N4	YYPFFGGDEUTASO-UHFFFAOYSA-N				lincs	LSM-18449;	;formula	C17H12N4OS
chebi:120197				2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]-N-[(4-phenoxyphenyl)methyl]acetamide		455.548	CC(C)NC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CC(=O)NCC2=CC=C(C=C2)OC3=CC=CC=C3	MGIGDAYWWJNGIV-RJGXRXQPSA-N	InChI=1S/C25H33N3O5/c1-17(2)27-25(31)28-22-13-12-21(33-23(22)16-29)14-24(30)26-15-18-8-10-20(11-9-18)32-19-6-4-3-5-7-19/h3-11,17,21-23,29H,12-16H2,1-2H3,(H,26,30)(H2,27,28,31)/t21-,22-,23+/m0/s1	C25H33N3O5		chebi:35618		lincs	LSM-31640;	;formula	C25H33N3O5
chebi:108996				2-methoxy-N-[2-(methylthio)phenyl]benzamide		InChI=1S/C15H15NO2S/c1-18-13-9-5-3-7-11(13)15(17)16-12-8-4-6-10-14(12)19-2/h3-10H,1-2H3,(H,16,17)	273.352	COC1=CC=CC=C1C(=O)NC2=CC=CC=C2SC	C15H15NO2S	BRQVDITYGYFMBF-UHFFFAOYSA-N		chebi:22702		lincs	LSM-20394;	;formula	C15H15NO2S
chebi:34182				17beta-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one		17beta-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one	C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C	4,9(11)-Androstadien-17alpha-methyl-17beta-ol-3-one	BFMZZSBHQOCQFQ-HTDHLNIYSA-N	InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h7,12,15,17,22H,4-6,8-11H2,1-3H3/t15-,17+,18+,19+,20+/m1/s1	C20H28O2	300.436				cas	1039-17-4;	;kegg	C14684;	;formula	C20H28O2
chebi:121417				7-chloro-2-methyl-4-(4-methylphenyl)sulfonylthiazolo[5,4-b]indole		C17H13ClN2O2S2	CC1=CC=C(C=C1)S(=O)(=O)N2C3=C(C=C(C=C3)Cl)C4=C2SC(=N4)C	376.883	InChI=1S/C17H13ClN2O2S2/c1-10-3-6-13(7-4-10)24(21,22)20-15-8-5-12(18)9-14(15)16-17(20)23-11(2)19-16/h3-9H,1-2H3	ODSGWCRAQSRWFO-UHFFFAOYSA-N		chebi:35358		lincs	LSM-32860;	;formula	C17H13ClN2O2S2
chebi:70693				(+)-(3R)-1-(3,4-dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol		298.37620	C19H22O3	InChI=1S/C19H22O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-4,6-8,11,13-14,17,20-22H,5,9-10,12H2/b8-4+/t17-/m1/s1	OELWYQGRQUQQPD-IOMDMTNGSA-N	O[C@H](CC\\C=C\\c1ccccc1)CCc1ccc(O)c(O)c1		chebi:35681		reaxys	21038414;	;formula	C19H22O3
chebi:127024				1-[[(2S,3R)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		581.704	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	C31H43N5O6	InChI=1S/C31H43N5O6/c1-20-17-36(21(2)19-37)29(38)25-11-8-12-26(34-30(39)32-22-9-6-5-7-10-22)28(25)42-27(20)18-35(3)31(40)33-23-13-15-24(41-4)16-14-23/h8,11-16,20-22,27,37H,5-7,9-10,17-19H2,1-4H3,(H,33,40)(H2,32,34,39)/t20-,21+,27-/m1/s1	SWAMQWMVKYBBNH-PBDKAQRYSA-N				lincs	LSM-38587;	;formula	C31H43N5O6
chebi:107016				3-cyclohexyl-1-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		InChI=1S/C31H52N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h15-16,18,22-25,29,36H,7-14,17,19-21H2,1-6H3,(H,32,38)/t22-,23+,24+,29-/m1/s1	560.770	YZLWJGCKUGDXHR-CAFXQFFASA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	C31H52N4O5		chebi:24995		lincs	LSM-18370;	;formula	C31H52N4O5
chebi:71646				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc		5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C84H138N6O62/c1-20(100)85-39-26(106)7-83(81(128)129,150-66(39)45(110)28(108)9-91)133-19-38-49(114)56(121)59(124)76(142-38)144-63-34(15-97)139-74(43(54(63)119)89-24(5)104)148-70-57(122)47(112)30(11-93)136-79(70)132-18-37-51(116)68(60(125)77(141-37)145-64-35(16-98)138-73(42(53(64)118)88-23(4)103)143-62-33(14-96)134-72(127)41(52(62)117)87-22(3)102)147-80-71(58(123)48(113)31(12-94)137-80)149-75-44(90-25(6)105)55(120)65(36(17-99)140-75)146-78-61(126)69(50(115)32(13-95)135-78)152-84(82(130)131)8-27(107)40(86-21(2)101)67(151-84)46(111)29(109)10-92/h26-80,91-99,106-127H,7-19H2,1-6H3,(H,85,100)(H,86,101)(H,87,102)(H,88,103)(H,89,104)(H,90,105)(H,128,129)(H,130,131)/t26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51+,52+,53+,54+,55+,56-,57-,58-,59+,60-,61+,62+,63+,64+,65+,66+,67+,68-,69-,70-,71-,72+,73-,74-,75-,76-,77-,78-,79-,80+,83+,84-/m0/s1	QVICFDLBUMXOPD-LEBUUVDNSA-N	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	C84H138N6O62	Neu5Aca2-6Galb1-4GlcNAcb1-2Mana1-6(Neu5Aca2-3Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	2223.99750				pmid	19443021	25568069;	;formula	C84H138N6O62
chebi:83940				1-stearoyl-2-acyl-sn-glycero-3-phospho-(1D-myo-inositol)(1-)		C28H51O13PR	1-octadecanoyl-2-acyl-sn-glycero-3-phospho-(1D-myo-inositol)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O		chebi:57880		formula	C28H51O13PR
chebi:87641				azure C		OBKVLZKRUVYQNQ-UHFFFAOYSA-M	3-Amino-7-methylaminophenothiazin-5-ium chloride	277.77200	[Cl-].CNc1ccc2nc3ccc(N)cc3[s+]c2c1	Monomethylthionine chloride	C13H12ClN3S	3-amino-7-(methylamino)phenothiazin-5-ium chloride	C.I. 52002	Methylene Azure C	InChI=1S/C13H12N3S.ClH/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11;/h2-7,15H,14H2,1H3;1H/q+1;/p-1	Monomethylthionine	Monomethyldiaminodiphenazothionium chloride				cas	531-57-7;	;pmid	3923272	25734688	60311;	;formula	C13H12ClN3S;	;reaxys	4060661
chebi:64159				2-methyl-6-(phenylethynyl)pyridine		MPEP	Cc1cccc(n1)C#Cc1ccccc1	NEWKHUASLBMWRE-UHFFFAOYSA-N	193.24380	C14H11N	InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3	2-methyl-6-(phenylethynyl)pyridine	6-Methyl-2-(phenylethynyl)pyridine		chebi:73474		cas	219911-35-0;	;lincs	LSM-4678;	;reaxys	140513;	;formula	C14H11N;	;pmid	22261382	22172929	22267204	21069781	21964032	20579001	22079159	21896278	22034224	21656124	21255635	21833506	21971021
chebi:58546				cyanidin 3-O-rutinoside betaine		3-{[6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-olate	USNPULRDBDVJAO-FXCAAIILSA-N	InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1	594.51810	C27H30O15	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	cyanidin 3-O-rutinoside				formula	C27H30O15
chebi:43762				4-\{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino\}-N-1,3-thiazol-2-ylbenzenesulfonamide		C18H14N4O3S2	InChI=1S/C18H14N4O3S2/c23-17-15(14-3-1-2-4-16(14)21-17)11-20-12-5-7-13(8-6-12)27(24,25)22-18-19-9-10-26-18/h1-11,20H,(H,19,22)(H,21,23)/b15-11-	4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}-N-1,3-thiazol-2-ylbenzenesulfonamide	BOMPRXSVSIPRDT-PTNGSMBKSA-N	[H]N(\\C([H])=C1/C(=O)N([H])c2c([H])c([H])c([H])c([H])c12)c1c([H])c([H])c(c([H])c1[H])S(=O)(=O)N([H])c1nc([H])c([H])s1	398.46092	4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}-N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE		chebi:35358	chebi:38459		pdbechem	LS4;	;formula	C18H14N4O3S2
chebi:101896				2,2,2-trifluoro-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		467.505	BGDCTPQGAPJUMB-IGCXYCKISA-N	InChI=1S/C19H28F3N3O5S/c1-12-8-23-13(2)10-30-16-7-14(24-31(27,28)11-19(20,21)22)5-6-15(16)18(26)25(3)9-17(12)29-4/h5-7,12-13,17,23-24H,8-11H2,1-4H3/t12-,13+,17+/m1/s1	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C	C19H28F3N3O5S		chebi:24995		lincs	LSM-13257;	;formula	C19H28F3N3O5S
chebi:120528				ethyl 3-amino-2-(4-methoxybenzoyl)-4-(4-methoxycarbonylphenyl)-6-methyl-4,5-dihydrothieno[2,3-b]pyridine-5-carboxylate		506.572	UCKYDVRVPRFLCP-UHFFFAOYSA-N	InChI=1S/C27H26N2O6S/c1-5-35-27(32)19-14(2)29-25-21(20(19)15-6-8-17(9-7-15)26(31)34-4)22(28)24(36-25)23(30)16-10-12-18(33-3)13-11-16/h6-13,19-20H,5,28H2,1-4H3	CCOC(=O)C1C(C2=C(N=C1C)SC(=C2N)C(=O)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)C(=O)OC	C27H26N2O6S		chebi:76224		lincs	LSM-31971;	;formula	C27H26N2O6S
chebi:124106				(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		483.601	InChI=1S/C27H37N3O5/c1-18-13-30(19(2)16-31)27(32)12-21-11-22(28(3)4)7-9-23(21)35-26(18)15-29(5)14-20-6-8-24-25(10-20)34-17-33-24/h6-11,18-19,26,31H,12-17H2,1-5H3/t18-,19-,26+/m1/s1	C27H37N3O5	VAKWQMKHOINUIK-UDCNLSRBSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO				lincs	LSM-35548;	;formula	C27H37N3O5
chebi:119142				2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		411.495	C23H29N3O4	YNMAXJORQBUKHH-NASSWSRMSA-N	InChI=1S/C23H29N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-9,12,16,19-21,27H,10-11,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19+,20-,21+/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3				lincs	LSM-30591;	;formula	C23H29N3O4
chebi:34954				(S)-ropivacaine hydrochloride hydrate		L-N-(2,6-dimethylphenyl)-1-propyl-2-piperidinocarboxamide hydrochloride monohydrate	C17H29ClN2O2	(2S)-2-[(2,6-dimethylphenyl)carbamoyl]-1-propylpiperidinium chloride--water(1/1)	(S)-(-)-1-propylpiperidine-2-carboxylic acid (2,6-dimethylphenyl)amide hydrochloride monohydrate	InChI=1S/C17H26N2O.ClH.H2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H;1H2/t15-;;/m0../s1	L-ropivacaine hydrochloride monohydrate	VSHFRHVKMYGBJL-CKUXDGONSA-N	O.[Cl-].CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C	Naropin	328.87700	(S)-ropivacaine hydrochloride monohydrate	ropivacaine hydrochloride hydrate	ropivacaine hydrochloride	ropivacaine hydrochloride monohydrate	(S)-(-)-1-propyl-2',6'-pipecoloxylidine hydrochloride monohydrate	(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide hydrochloride--water (1/1)				kegg	D04048;	;formula	C17H29ClN2O2;	;patent	WO2009044404;	;cas	132112-35-7;	;drugbank	DB00296;	;pmid	18374550	18812844	19128713	19501560	18754438	21428705	18179827;	;reaxys	5421768
chebi:955				2,6-dimethoxyphenol		2,6-dimethoxyphenol	InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3	C8H10O3	Syringol	2-hydroxy-1,3-dimethoxybenzene	1,3-dimethoxy-2-hydroxybenzene	1,3-dimethyl pyrogallate	1,3-di-O-methylpyrogallol	COc1cccc(OC)c1O	2,6-Dimethoxyphenol	154.16320	KLIDCXVFHGNTTM-UHFFFAOYSA-N	Pyrogallol 1,3-dimethyl ether		chebi:51681		wikipedia	Syringol;	;pdbechem	3DM;	;kegg	C10787;	;formula	C8H10O3;	;cas	91-10-1;	;metacyc	CPD-12797;	;knapsack	C00002646;	;pmid	21417387	11589408	25614246;	;beilstein	1526871;	;hmdb	HMDB34158;	;gmelin	794071;	;reaxys	1526871
chebi:125658				(2R)-2-amino-5-[2-(3,4-dihydroxyphenyl)ethylamino]-5-oxopentanoic acid		C13H18N2O5	C1=CC(=C(C=C1CCNC(=O)CC[C@H](C(=O)O)N)O)O	282.293	GWXHLUFZIKVZOE-SECBINFHSA-N	InChI=1S/C13H18N2O5/c14-9(13(19)20)2-4-12(18)15-6-5-8-1-3-10(16)11(17)7-8/h1,3,7,9,16-17H,2,4-6,14H2,(H,15,18)(H,19,20)/t9-/m1/s1				lincs	LSM-37219;	;formula	C13H18N2O5
chebi:81908				Cuprous oxide		InChI=1S/2Cu.O/q2*+1;-2	Copper (I) oxide	143.09100	KRFJLUBVMFXRPN-UHFFFAOYSA-N	Cu2O	[O--].[Cu+].[Cu+]				cas	1317-39-1;	;pdbechem	C2O;	;kegg	C18714;	;formula	Cu2O
chebi:67310				2',3'-dihydrosalannin		(2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-3-(acetyloxy)-8-(furan-3-yl)-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-5-yl 2-methylbutanoate	InChI=1S/C34H46O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h10-11,15,17,21-25,28-30H,9,12-14,16H2,1-8H3/t17?,21-,22-,23-,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1	C34H46O9	598.72360	CCC(C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](c6ccoc6)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@H]23	SIEHUSRDVBNRGT-GRBUMBGESA-N		chebi:25248	chebi:47622		pmid	21381696;	;formula	C34H46O9;	;reaxys	21448583
chebi:67045				N-tetradecanoylsphinganine		Cer(d18:0/14:0)	N-myristoyldihydrosphingosine	InChI=1S/C32H65NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,34-35H,3-29H2,1-2H3,(H,33,36)/t30-,31+/m0/s1	N-(myristoyl)-dihydroceramide	UDTSZXVRDXQARY-IOWSJCHKSA-N	C32H65NO3	N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetradecanamide	N-myristoyldihydroceramide	N-tetradecanoyldihydroceramide	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC	N-(tetradecanoyl)-sphinganine	DHC-A 18:0/14:0	511.86340	N-tetradecanoyldihydrosphingosine	C14DH Cer	N-(tetradecanoyl)-dihydroceramide		chebi:31488		hmdb	HMDB11759;	;reaxys	1716904;	;formula	C32H65NO3;	;lipid_maps_instance	LMSP02020016
chebi:121473				2-[3-[3-[3-(1-imidazolyl)propyl]-4-oxo-2-quinazolinyl]propyl]isoindole-1,3-dione		InChI=1S/C25H23N5O3/c31-23-18-7-1-2-8-19(18)24(32)30(23)14-5-11-22-27-21-10-4-3-9-20(21)25(33)29(22)15-6-13-28-16-12-26-17-28/h1-4,7-10,12,16-17H,5-6,11,13-15H2	C1=CC=C2C(=C1)C(=O)N(C2=O)CCCC3=NC4=CC=CC=C4C(=O)N3CCCN5C=CN=C5	C25H23N5O3	441.483	YBNRLCUXQBXSJX-UHFFFAOYSA-N		chebi:82851		lincs	LSM-32916;	;formula	C25H23N5O3
chebi:94727				6-[3-[4-(2-methoxyphenyl)-1-piperazinyl]propylamino]-1,3-dimethylpyrimidine-2,4-dione		C20H29N5O3	ICMGLRUYEQNHPF-UHFFFAOYSA-N	387.477	CN1C(=CC(=O)N(C1=O)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC	InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3				lincs	LSM-5807;	;formula	C20H29N5O3
chebi:4712				Doxercalciferol		HKXBNHCUPKIYDM-CGMHZMFXSA-N	1alpha-hydroxyvitamin D2	C28H44O2	InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1	CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C	Doxercalciferol	412.649	1alpha-Hydroxyergocalciferol				cas	54573-75-0;	;pdbechem	V2H;	;kegg	C08211	D01009;	;formula	C28H44O2
chebi:36377				trans-dipyrrin		OVTCUIZCVUGJHS-VQHVLOKHSA-N	InChI=1S/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H/b9-7+	[H]\\C(c1ccc[nH]1)=C1\\C=CC=N\\1	2-[(E)-2H-pyrrol-2-ylidenemethyl]-1H-pyrrole	144.17330	C9H8N2		chebi:36318		beilstein	4377431;	;formula	C9H8N2
chebi:71431				procarbazine(1+)		222.30670	procarbazine cation	C12H20N3O	CPTBDICYNRMXFX-UHFFFAOYSA-O	InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)/p+1	[H+].CNNCc1ccc(cc1)C(=O)NC(C)C				formula	C12H20N3O
chebi:96553				N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-pyridinecarboxamide		499.624	C26H33N3O5S	InChI=1S/C26H33N3O5S/c1-18(2)6-7-21-8-9-25-23(14-21)34-24(16-28(5)26(31)22-10-12-27-13-11-22)19(3)15-29(20(4)17-30)35(25,32)33/h8-14,18-20,24,30H,15-17H2,1-5H3/t19-,20-,24-/m1/s1	YTUJKVHLLCOJEP-YOSAUDMPSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@@H]1CN(C)C(=O)C3=CC=NC=C3)[C@H](C)CO		chebi:25529		lincs	LSM-7932;	;formula	C26H33N3O5S
chebi:88801				(R)-Salsolinol		C1=C(C(=CC2=C1C(NCC2)C)O)O	1-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline	(R)-(+)-Salsolinol	1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol	C10H13NO2	179.216	IBRKLUSXDYATLG-UHFFFAOYSA-N	(+)-Salsolinol	(+)-(R)-Salsolinol	InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3				cas	525-72-4;	;lincs	LSM-36864;	;hmdb	HMDB05199;	;pmid	14697894	14978525	8651468	10656535;	;formula	C10H13NO2
chebi:66652				madhucoside A		InChI=1S/C69H112O34/c1-27-37(78)41(82)44(85)54(94-27)97-45-34(77)21-91-56(49(45)101-59-51(86)63(5,22-71)25-92-59)98-47-42(83)38(79)28(2)95-57(47)99-46-39(80)33(76)20-90-55(46)103-61(88)68-14-12-62(3,4)16-30(68)29-10-11-36-64(6)17-32(75)53(65(7,23-72)50(64)31(74)18-67(36,9)66(29,8)13-15-68)102-58-48(43(84)40(81)35(19-70)96-58)100-60-52(87)69(89,24-73)26-93-60/h10,27-28,30-60,70-87,89H,11-26H2,1-9H3/t27-,28-,30-,31+,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43-,44+,45-,46+,47+,48+,49+,50+,51-,52-,53-,54+,55-,56-,57-,58-,59-,60-,63-,64+,65-,66+,67+,68-,69+/m0/s1	[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2([H])[C@]1(C)CO)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@]1([H])O[C@@H]1OC[C@@H](O)[C@H](O[C@@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@]1([H])O[C@@H]1OC[C@](C)(CO)[C@H]1O	BKOFXNDZBMIYRU-UHRQVOEYSA-N	1485.60720	6-deoxy-beta-L-mannopyranosyl-(1->3)-2-O-[(2S,3R,4S)-3-hydroxy-4-(hydroxymethyl)-4-methyltetrahydrofuran-2-yl]-beta-D-xylopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(2beta,3beta,6beta)-3-({2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-beta-D-glucopyranosyl}oxy)-2,6,23-trihydroxy-28-oxoolean-12-en-28-yl]-alpha-L-arabinopyranose	3-O-beta-D-apiofuranosyl(1->2)-beta-D-glucopyranosyl-28-O-{beta-D-xylopyranosyl(1->2)-[alpha-L-rhamnopyranosyl-(1->4)]-beta-D-glucopyranosyl(1->3)-alpha-L-rhamnopyranosyl(1->2)-alpha-L-arabinopyranosyl}protobassic acid	C69H112O34		chebi:33308		pmid	15104500;	;formula	C69H112O34
chebi:104281				N-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		YOWCQSGRJVNXNF-QZMQVMSPSA-N	459.579	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	InChI=1S/C25H37N3O5/c1-16-13-28(18(3)29)17(2)15-33-22-11-10-20(26-24(30)19-8-6-7-9-19)12-21(22)25(31)27(4)14-23(16)32-5/h10-12,16-17,19,23H,6-9,13-15H2,1-5H3,(H,26,30)/t16-,17-,23+/m1/s1	C25H37N3O5		chebi:24995		lincs	LSM-15646;	;formula	C25H37N3O5
chebi:65343				acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA		CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12	InChI=1S/C28H46N7O21P3S/c1-13(36)60-7-6-30-16(37)4-5-31-25(42)22(41)28(2,3)10-52-59(48,49)56-58(46,47)51-9-15-19(39)21(26(53-15)35-12-34-17-23(29)32-11-33-24(17)35)55-27-20(40)18(38)14(54-27)8-50-57(43,44)45/h11-12,14-15,18-22,26-27,38-41H,4-10H2,1-3H3,(H,30,37)(H,31,42)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14-,15-,18-,19-,20-,21-,22+,26-,27+/m1/s1	941.68500	C28H46N7O21P3S	acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-coenzyme A	2'-(5-phospho-D-ribofuranosyl)adenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)	WOVNUYQNJCXFOM-FHTDTEFWSA-N		chebi:37096		formula	C28H46N7O21P3S
chebi:15362		chebi:14418	chebi:5797	chebi:24667		hydroxyacetone phosphate		Hydroxyacetone phosphate	2-oxopropyl dihydrogen phosphate	Acetol phosphate	C3H7O5P	YUDNQQJOVFPCTF-UHFFFAOYSA-N	InChI=1S/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)	154.05844	CC(=O)COP(O)(O)=O				kegg	C03505;	;formula	C3H7O5P
chebi:78971				ascr#33		JQBYGLLYFPDQJA-NVJHKYEUSA-N	C[C@H](CCCCCCCCCCCCCC\\C=C\\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	InChI=1S/C25H46O6/c1-20(30-25-23(27)19-22(26)21(2)31-25)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-24(28)29/h16,18,20-23,25-27H,3-15,17,19H2,1-2H3,(H,28,29)/b18-16+/t20-,21+,22-,23-,25-/m1/s1	442.62910	C25H46O6	(2E,18R)-18-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]nonadec-2-enoic acid	18R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-nonadecenoic acid		chebi:79020		cas	1355681-81-0;	;smid	ascr%2333%0D;	;pmid	22239548;	;formula	C25H46O6;	;reaxys	22233480
chebi:120251				2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3OC	InChI=1S/C24H31N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-11,16,18,20,22,28H,12-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18+,20-,22+/m0/s1	C24H31N3O5	BCMJULRZXHZHRC-PBNJOUANSA-N	441.521				lincs	LSM-31694;	;formula	C24H31N3O5
chebi:17476		chebi:26021	chebi:18998	chebi:21931	chebi:60259	chebi:7665	chebi:11234	chebi:12681		1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine		C8H14NO7P	Ethanolamineplasmalogen	C(OC[C@H](COP(OCC[NH3+])(=O)[O-])OC(*)=O)=C*	O-1-Alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine	Plasmenylethanolamine	1-Alkenyl-2-acylglycerophosphoethanolamine	1-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine	Phosphatidalethanolamine	1-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamines	1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphoethanolamine	2-Acyl-1-(1-alkenyl)-sn-glycero-3-phosphoethanolamine	O-1-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine	267.173		chebi:76170	chebi:36314		kegg	C04756;	;formula	C8H14NO7P	267.173
chebi:130366				LSM-41915		InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20+,21+,22-/m0/s1	C25H35N3O6	C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC	KKWAEGUSNQIREC-GMOZNSKDSA-N	473.563		chebi:24995		lincs	LSM-41915;	;formula	C25H35N3O6
chebi:124826				N-[[(2R,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methyl-2-thiophenesulfonamide		C23H33N3O5S2	InChI=1S/C23H33N3O5S2/c1-16-13-26(17(2)15-27)22(28)12-18-11-19(24(3)4)8-9-20(18)31-21(16)14-25(5)33(29,30)23-7-6-10-32-23/h6-11,16-17,21,27H,12-15H2,1-5H3/t16-,17-,21-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CS3)[C@@H](C)CO	495.658	AXGDQZYYEHOPOR-FIKGOQFSSA-N		chebi:23665		lincs	LSM-36268;	;formula	C23H33N3O5S2
chebi:90079				(6Z,9Z,12Z,15Z)-octadecatetraenoyl-containing glycerolipid		C(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)(*)=O	259.407	C18H27OR	(6Z,9Z,12Z,15Z)-octadecatetraenoyl-containing glycerolipid	stearidonoyl-containing glycerolipid		chebi:33308		formula	C18H27OR
chebi:75875				disulfide-linked d(S-TGCGAATTCGCT-S/S-TCGCTTAAGCGT-S)		C242H310N84O144P22S4	7509.21000	Cc1cn([C@H]2C[C@@H]3OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4cc(C)c(=O)n(CCSSCCn5c(=O)c(C)cn([C@H]6C[C@H](OP(O)(=O)OC[C@H]7O[C@H](C[C@@H]7OP(O)(=O)OC[C@H]7O[C@H](C[C@@H]7OP(O)(=O)OC[C@H]7O[C@H](C[C@@H]7OP(O)(=O)OC[C@H]7O[C@H](C[C@@H]7OP(O)(=O)OC[C@H]7O[C@H](C[C@@H]7OP(O)(=O)OC[C@H]7O[C@H](C[C@@H]7OP(O)(=O)OC[C@H]7O[C@H](C[C@@H]7OP(O)(=O)OC[C@H]7O[C@H](C[C@@H]7OP(O)(=O)OC[C@H]7O[C@H](C[C@@H]7OP(O)(=O)OC[C@H]7O[C@H](C[C@@H]7OP(O)(=O)OC[C@H]7O[C@H](C[C@@H]7O)n7cc(C)c(=O)n(CCSSCCn8c(=O)c(C)cn([C@H]9C[C@H](OP(O)(=O)OC[C@H]%10O[C@H](C[C@@H]%10OP(O)(=O)OC[C@H]%10O[C@H](C[C@@H]%10OP(O)(=O)OC[C@H]%10O[C@H](C[C@@H]%10OP(O)(=O)OC[C@H]%10O[C@H](C[C@@H]%10OP(O)(=O)OC[C@H]3O2)n2cc(C)c(=O)[nH]c2=O)n2ccc(N)nc2=O)n2cnc3c2nc(N)[nH]c3=O)n2ccc(N)nc2=O)[C@@H](CO)O9)c8=O)c7=O)n2cnc3c2nc(N)[nH]c3=O)n2ccc(N)nc2=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c(N)ncnc23)n2cnc3c(N)ncnc23)n2cc(C)c(=O)[nH]c2=O)n2cc(C)c(=O)[nH]c2=O)n2ccc(N)nc2=O)n2cnc3c2nc(N)[nH]c3=O)n2ccc(N)nc2=O)[C@@H](CO)O6)c5=O)c4=O)n2cnc3c2nc(N)[nH]c3=O)n2ccc(N)nc2=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c(N)ncnc23)n2cnc3c(N)ncnc23)c(=O)[nH]c1=O	InChI=1S/C242H310N84O144P22S4/c1-99-53-309(235(351)295-209(99)331)169-39-117-141(435-169)71-411-475(367,368)451-113-35-165(301-17-11-157(245)279-231(301)347)431-137(113)67-407-485(387,388)467-127-49-181(323-95-273-191-205(323)285-225(255)291-215(191)337)445-151(127)81-421-479(375,376)453-111-33-163(299-15-9-155(243)277-229(299)345)429-135(111)65-405-473(363,364)449-109-31-173(425-131(109)61-327)315-59-105(7)221(343)307(241(315)357)23-27-495-493-25-21-305-219(341)103(5)57-313(239(305)355)161-29-107(329)133(427-161)64-404-472(361,362)462-126-48-180(322-94-272-190-204(322)284-224(254)290-214(190)336)444-150(126)80-420-478(373,374)456-116-38-168(304-20-14-160(248)282-234(304)350)434-140(116)70-410-488(393,394)470-130-52-184(326-98-276-194-208(326)288-228(258)294-218(194)340)448-154(130)84-424-492(401,402)466-124-46-178(320-92-270-188-198(252)262-88-266-202(188)320)442-148(124)78-418-490(397,398)464-122-44-176(318-90-268-186-196(250)260-86-264-200(186)318)440-146(122)76-416-484(385,386)460-120-42-172(312-56-102(4)212(334)298-238(312)354)438-144(120)74-414-482(381,382)458-118-40-170(310-54-100(2)210(332)296-236(310)352)436-142(118)72-412-476(369,370)452-114-36-166(302-18-12-158(246)280-232(302)348)432-138(114)68-408-486(389,390)468-128-50-182(324-96-274-192-206(324)286-226(256)292-216(192)338)446-152(128)82-422-480(377,378)454-112-34-164(300-16-10-156(244)278-230(300)346)430-136(112)66-406-474(365,366)450-110-32-174(426-132(110)62-328)316-60-106(8)222(344)308(242(316)358)24-28-496-494-26-22-306-220(342)104(6)58-314(240(306)356)162-30-108(330)134(428-162)63-403-471(359,360)461-125-47-179(321-93-271-189-203(321)283-223(253)289-213(189)335)443-149(125)79-419-477(371,372)455-115-37-167(303-19-13-159(247)281-233(303)349)433-139(115)69-409-487(391,392)469-129-51-183(325-97-275-193-207(325)287-227(257)293-217(193)339)447-153(129)83-423-491(399,400)465-123-45-177(319-91-269-187-197(251)261-87-265-201(187)319)441-147(123)77-417-489(395,396)463-121-43-175(317-89-267-185-195(249)259-85-263-199(185)317)439-145(121)75-415-483(383,384)459-119-41-171(311-55-101(3)211(333)297-237(311)353)437-143(119)73-413-481(379,380)457-117/h9-20,53-60,85-98,107-154,161-184,327-330H,21-52,61-84H2,1-8H3,(H,359,360)(H,361,362)(H,363,364)(H,365,366)(H,367,368)(H,369,370)(H,371,372)(H,373,374)(H,375,376)(H,377,378)(H,379,380)(H,381,382)(H,383,384)(H,385,386)(H,387,388)(H,389,390)(H,391,392)(H,393,394)(H,395,396)(H,397,398)(H,399,400)(H,401,402)(H2,243,277,345)(H2,244,278,346)(H2,245,279,347)(H2,246,280,348)(H2,247,281,349)(H2,248,282,350)(H2,249,259,263)(H2,250,260,264)(H2,251,261,265)(H2,252,262,266)(H,295,331,351)(H,296,332,352)(H,297,333,353)(H,298,334,354)(H3,253,283,289,335)(H3,254,284,290,336)(H3,255,285,291,337)(H3,256,286,292,338)(H3,257,287,293,339)(H3,258,288,294,340)/t107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,180+,181+,182+,183+,184+/m0/s1	LBSNVSZABVQZOK-VSAFXINRSA-N				pmid	8634294;	;formula	C242H310N84O144P22S4
chebi:33127				sulfadiazinate		SEJJCMKIFGUACV-UHFFFAOYSA-N	InChI=1S/C10H9N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2/q-1	C10H9N4O2S	249.26900	[(4-aminophenyl)sulfonyl](pyrimidin-2-yl)azanide	Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1				beilstein	4148387;	;gmelin	332468;	;formula	C10H9N4O2S
chebi:89590				PC(14:0/P-18:0)		Phosphatidylcholine(14:0/18:0)	RGTWJEUZOMLQFH-JCUPVDEDSA-N	1-Myristoyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphocholine	C(C(COC(CCCCCCCCCCCCC)=O)O/C=C\\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	Lecithin	PC aa C32:0	718.041	GPCho(32:0)	GPCho(14:0/18:0)	PC(14:0/18:0)	Phosphatidylcholine(32:0)	PC(32:0)	trimethyl[2-({2-[(1Z)-octadec-1-en-1-yloxy]-3-(tetradecanoyloxy)propyl phosphonato}oxy)ethyl]azanium	InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-39(38-48-49(43,44)47-36-34-41(3,4)5)37-46-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h32,35,39H,6-31,33-34,36-38H2,1-5H3/b35-32-	C40H80NO7P		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB07896;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C40H80NO7P;	;pmid	24023812
chebi:104420				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C26H41N3O5	WMGIIIYIYFXVGX-IECBHUPTSA-N	InChI=1S/C26H41N3O5/c1-6-25(30)27-21-7-8-23-22(13-21)26(31)28(4)16-24(32-5)18(2)14-29(19(3)17-34-23)15-20-9-11-33-12-10-20/h7-8,13,18-20,24H,6,9-12,14-17H2,1-5H3,(H,27,30)/t18-,19-,24+/m1/s1	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3CCOCC3)C	475.622		chebi:24995		lincs	LSM-15784;	;formula	C26H41N3O5
chebi:132923				salicylurate		C=1(C=CC=CC1C(NCC(=O)[O-])=O)O	ONJSZLXSECQROL-UHFFFAOYSA-M	salicyloylglycinate	(2-hydroxybenzamido)acetate	C9H8NO4	2-hydroxyhippurate	ortho-hydroxyhippurate	194.164	o-hydroxyhippurate	InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)/p-1	salicylylglycinate		chebi:35757		reaxys	3673294;	;formula	C9H8NO4
chebi:9501				tetraphenylarsonium		[AsPh4](+)	tetraphenylarsonium	InChI=1S/C24H20As/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1	Tetraphenylarsonium	AsPh4(+)	383.33720	tetraphenylarsanium	c1ccc(cc1)[As+](c1ccccc1)(c1ccccc1)c1ccccc1	C24H20As	tetraphenylarsenic(1+)	PJMJFVQKDBRMIP-UHFFFAOYSA-N	TETRAPHENYL-ARSONIUM				beilstein	1889693;	;pdbechem	TTA;	;kegg	C11316;	;gmelin	95431;	;formula	C24H20As;	;cas	15912-80-8;	;drugbank	DB04435;	;reaxys	1889693
chebi:70851				phthalaldehyde		OPTA	Phthalic dicarboxaldehyde	Phthaldialdehyde	o-Phthaldialdehyde	Phthalic dialdehyde	1,2-Benzenedicarboxaldehyde	C8H6O2	Phthalic aldehyde	OPA	InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H	ZWLUXSQADUDCSB-UHFFFAOYSA-N	O=Cc1ccccc1C=O	o-Phthalicdicarboxaldehyde	benzene-1,2-dicarbaldehyde	134.13200	Phthalyldicarboxaldehyde	o-phthalaldehyde	Phthalaldialdehyde	1,2-Diformylbenzene	o-Phthaldehyde		chebi:38124	chebi:22698		wikipedia	Phthalaldehyde;	;cas	643-79-8;	;formula	C8H6O2;	;metacyc	CPD-15790;	;reaxys	878317;	;pmid	23084889	22475518	22655374	22456683	22142597	22727326	23018892	23099097	22365687	22679834	22265492	22750687	23017876	22940347	22302311	22209913	22953887	22919412	22386808	22362604	22565021	22125154	22980868	23055332	22274813	22387681
chebi:38587				azinphos-ethyl		O,O-Diethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) phosphorodithioate	Azinphos ethyl	O,O-diethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] phosphorodithioate	RQVGAIADHNPSME-UHFFFAOYSA-N	Gusathion	3,4-Dihydro-4-oxo-3-benzotriazinylmethyl O,O-diethyl phosphorodithioate	345.37962	InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3	Ethyl azinphos	C12H16N3O3PS2	CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O	Phosphorodithioic acid, O,O-diethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) ester				cas	2642-71-9;	;beilstein	297468;	;kegg	C18644;	;formula	C12H16N3O3PS2
chebi:70675				Euscaphic acid A, (rel)-		C30H46O4	[H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@@](C)(O)[C@@]53[H])C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C	BDOLMVCDVYAFEX-WUHNTGCUSA-N	rel-3beta,19alpha-dihydroxy-13alpha,27-cyclours-11-en-28-oic acid	InChI=1S/C30H46O4/c1-18-7-13-28(23(32)33)15-16-30-17-29(30,22(28)27(18,6)34)14-9-20-25(4)11-10-21(31)24(2,3)19(25)8-12-26(20,30)5/h9,14,18-22,31,34H,7-8,10-13,15-17H2,1-6H3,(H,32,33)/t18-,19+,20-,21+,22-,25+,26-,27-,28+,29-,30-/m1/s1	470.68380				formula	C30H46O4
chebi:15723		chebi:11211	chebi:650	chebi:18977		1,6-bis-O-galloyl-beta-D-glucose		484.36440	1-O,6-O-digalloyl-beta-D-glucose	1,6-bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose	C20H20O14	InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1	LYGRISUQIZNHGM-IVABAYMNSA-N	O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1	1-O,6-O-Digalloyl-beta-D-glucose		chebi:37576	chebi:24183		kegg	C04101;	;formula	C20H20O14
chebi:76896				(11Z)-3-oxooctadecenoyl-CoA		3-oxo-(11Z)-octadecenoyl-coenzyme A	OUROWZUTGFHRJE-SAIINBSPSA-N	3-oxo-(11Z)-octadecenoyl-CoA	3-keto-(11Z)-octadecenoyl-coenzyme A	(11Z)-3-ketooctadecenoyl-coenzyme A	3-keto-(11Z)-octadecenoyl-CoA	C39H66N7O18P3S	(11Z)-3-ketooctadecenoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(11Z)-3-oxooctadec-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CCCCCC\\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1045.96400	InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-26,28,32-34,38,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b10-9-/t28-,32-,33-,34+,38-/m1/s1	(11Z)-3-oxooctadecenoyl-coenzyme A		chebi:15489	chebi:51006	chebi:33184		formula	C39H66N7O18P3S
chebi:109747				N3-(2,4-dimethylphenyl)-N1-phenylpyrazole-1,3-dicarboxamide		C19H18N4O2	PQJCMDLWTYZJFV-UHFFFAOYSA-N	CC1=CC(=C(C=C1)NC(=O)C2=NN(C=C2)C(=O)NC3=CC=CC=C3)C	InChI=1S/C19H18N4O2/c1-13-8-9-16(14(2)12-13)21-18(24)17-10-11-23(22-17)19(25)20-15-6-4-3-5-7-15/h3-12H,1-2H3,(H,20,25)(H,21,24)	334.373				lincs	LSM-21175;	;formula	C19H18N4O2
chebi:65142				alpha-D-GlcNAc6S-(1->4)-D-GlcA		alpha-D-GlcpNAc6S-(1->4)-D-GlcpA	4-O-(2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl)-D-glucopyranuronic acid	C14H23NO15S	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C(O)=O	2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl-(1->4)-D-glucopyranuronic acid	(GlcA)1 (GlcNAc)1 (S)1	NQEVMSRGYQJUGR-QKJYSWECSA-N	InChI=1S/C14H23NO15S/c1-3(16)15-5-7(18)6(17)4(2-27-31(24,25)26)28-14(5)30-10-8(19)9(20)13(23)29-11(10)12(21)22/h4-11,13-14,17-20,23H,2H2,1H3,(H,15,16)(H,21,22)(H,24,25,26)/t4-,5-,6-,7-,8-,9-,10+,11+,13?,14-/m1/s1	477.39500	6-O-sulfo-N-acetyl-alpha-D-glucosaminyl-(1->4)-D-glucuronic acid		chebi:63436	chebi:37909		kegg	G09660;	;formula	C14H23NO15S
chebi:33990				(+)-Hydrastine		InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m0/s1	JZUTXVTYJDCMDU-RBUKOAKNSA-N	(+)-Hydrastine	383.395	C21H21NO6	COc1ccc2[C@@H](OC(=O)c2c1OC)C1N(C)CCc2cc3OCOc3cc12				kegg	C13799;	;formula	C21H21NO6
chebi:68185				Euphosalicin		InChI=1S/C42H48N2O15/c1-23-13-10-16-40(8,57-28(6)48)33(56-38(51)30-14-11-17-43-20-30)19-32(53-25(3)45)24(2)35(54-26(4)46)34-37(55-27(5)47)41(9,22-42(34,36(23)50)58-29(7)49)59-39(52)31-15-12-18-44-21-31/h10-15,17-18,20-21,23,32-35,37H,2,16,19,22H2,1,3-9H3/b13-10+/t23-,32-,33-,34+,35+,37-,40-,41-,42-/m1/s1	C42H48N2O15	[H][C@@]12[C@@H](OC(C)=O)C(=C)[C@@H](C[C@@H](OC(=O)c3cccnc3)[C@@](C)(C\\C=C\\[C@@H](C)C(=O)[C@]1(C[C@@](C)(OC(=O)c1cccnc1)[C@@H]2OC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O	VCNSIDRPGQLVOC-XQFXQYKMSA-N	[(1S,2R,4R,6R,7R,9E,11R,13R,15R,16R)-2,4,7,13,16-pentaacetyloxy-7,11,15-trimethyl-3-methylidene-12-oxo-15-(pyridine-3-carbonyloxy)-6-bicyclo[11.3.0]hexadec-9-enyl] pyridine-3-carboxylate	820.83490		chebi:47622		pmid	21612217;	;formula	C42H48N2O15
chebi:101520				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[(1-methyl-4-imidazolyl)sulfonyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide		496.554	InChI=1S/C22H29FN4O6S/c1-26-11-22(25-14-26)34(30,31)27-10-17(28)12-32-13-20-19(27)6-5-18(33-20)8-21(29)24-9-15-3-2-4-16(23)7-15/h2-4,7,11,14,17-20,28H,5-6,8-10,12-13H2,1H3,(H,24,29)/t17-,18+,19-,20+/m1/s1	CN1C=C(N=C1)S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)NCC4=CC(=CC=C4)F)O	PSOMVEOYXZFBLO-WCIQWLHISA-N	C22H29FN4O6S				lincs	LSM-12883;	;formula	C22H29FN4O6S
chebi:50738				4-carbamoylbenzoic acid		JMHSCWJIDIKGNZ-UHFFFAOYSA-N	4-(aminocarbonyl)benzoic acid	NC(=O)c1ccc(cc1)C(O)=O	165.14610	C8H7NO3	4-carbamoylbenzoic acid	InChI=1S/C8H7NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)		chebi:50735	chebi:35735		beilstein	387658;	;reaxys	387658;	;formula	C8H7NO3
chebi:125521				LSM-37031		InChI=1S/C21H15N5O4/c27-20-15(9-8-13-4-1-2-7-17(13)20)12-22-25-21(28)19-11-18(23-24-19)14-5-3-6-16(10-14)26(29)30/h1-12,22H,(H,23,24)(H,25,28)	401.376	C1=CC=C2C(=C1)C=CC(=CNNC(=O)C3=CC(=NN3)C4=CC(=CC=C4)[N+](=O)[O-])C2=O	C21H15N5O4	BPPKERYTYAVMKS-UHFFFAOYSA-N				lincs	LSM-37031;	;formula	C21H15N5O4
chebi:60227				Ac-Asp-N(6)-(6-bromohexanoyl)-KATIGFEVQEE		RGNRBLUDTMPRBX-SALODTIKSA-N	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCCBr)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	1584.51800	InChI=1S/C67H103BrN14O25/c1-8-35(4)55(81-66(105)56(37(6)83)82-57(96)36(5)72-58(97)40(75-63(102)46(32-53(94)95)73-38(7)84)19-14-16-30-70-48(86)20-13-10-15-29-68)64(103)71-33-49(87)74-45(31-39-17-11-9-12-18-39)62(101)77-43(23-27-51(90)91)61(100)80-54(34(2)3)65(104)78-41(21-25-47(69)85)59(98)76-42(22-26-50(88)89)60(99)79-44(67(106)107)24-28-52(92)93/h9,11-12,17-18,34-37,40-46,54-56,83H,8,10,13-16,19-33H2,1-7H3,(H2,69,85)(H,70,86)(H,71,103)(H,72,97)(H,73,84)(H,74,87)(H,75,102)(H,76,98)(H,77,101)(H,78,104)(H,79,99)(H,80,100)(H,81,105)(H,82,96)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,106,107)/t35-,36-,37+,40-,41-,42-,43-,44-,45-,46-,54-,55-,56-/m0/s1	C67H103BrN14O25	Ac-Asp-N(6)-(6-bromohexanoyl)-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	N-acetyl-L-alpha-aspartyl-N(6)-(6-bromohexanoyl)-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid		chebi:15841	chebi:46895		pmid	11509645;	;formula	C67H103BrN14O25
chebi:15892		chebi:8972	chebi:22074	chebi:12774		S-succinylglutathione		N[C@@H](CCC(=O)N[C@@H](CSC(=O)CCC(O)=O)C(=O)NCC(O)=O)C(O)=O	S-Succinylglutathione	CEWPGJBJGGBRQM-YUMQZZPRSA-N	C14H21N3O9S	InChI=1S/C14H21N3O9S/c15-7(14(25)26)1-2-9(18)17-8(13(24)16-5-11(21)22)6-27-12(23)4-3-10(19)20/h7-8H,1-6,15H2,(H,16,24)(H,17,18)(H,19,20)(H,21,22)(H,25,26)/t7-,8-/m0/s1	407.39736	L-gamma-glutamyl-S-(3-carboxypropanoyl)-L-cysteinylglycine		chebi:18126		beilstein	2189884;	;kegg	C03174;	;formula	C14H21N3O9S
chebi:85175				11beta-prostaglandin F2alpha ethanolamide		9alpha,11beta-PGF2-ethanolamine	XCVCLIRZZCGEMU-WMTHMIERSA-N	11beta-PGF2alpha-EA	C22H39NO5	11beta-prostaglandin F2-ethanolamide	397.54880	11beta-prostamide F2alpha	N-(9S,11S,15S-trihydroxy-5Z,13E-prostadienoyl)-ethanolamine	CCCCC[C@H](O)\\C=C\\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(=O)NCCO	11beta-PGF2alpha-ethanolamine	InChI=1S/C22H39NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4-,13-12+/t17-,18+,19+,20-,21-/m0/s1	11-epi-prostaglandin F2alpha ethanolamide		chebi:29347	chebi:52640		lipid_maps_instance	LMFA03010208;	;reaxys	10126779;	;formula	C22H39NO5;	;pmid	15047184
chebi:81754				amobam		diazanium N-[2-(sulfanidylcarbothioylamino)ethyl]carbamodithioate	246.44100	[NH4+].[NH4+].[S-]C(=S)NCCNC([S-])=S	amobame	diammonium ethylenebis(dithiocarbamate)	diammonium N,N'-ethane-1,2-diyldicarbamodithioate	InChI=1S/C4H8N2S4.2H3N/c7-3(8)5-1-2-6-4(9)10;;/h1-2H2,(H2,5,7,8)(H2,6,9,10);2*1H3	C4H14N4S4	diammonium N-[2-[[sulfanylidene(sulfido)methyl]amino]ethyl]carbamodithioate	FROZIYRKKUFAOC-UHFFFAOYSA-N	diammonium ethane-1,2-diyldicarbamodithioate	diammonium N,N'-1,2-ethanediylbis(carbamodithioate)	Chem-O-Bam				cas	3566-10-7;	;pesticides	amobam;	;kegg	C18449;	;reaxys	15001983;	;formula	C4H14N4S4
chebi:125635				N-(2-hydroxyphenyl)-4-pyridinecarboxamide		C1=CC=C(C(=C1)NC(=O)C2=CC=NC=C2)O	C12H10N2O2	214.220	InChI=1S/C12H10N2O2/c15-11-4-2-1-3-10(11)14-12(16)9-5-7-13-8-6-9/h1-8,15H,(H,14,16)	RJTOQJYONLWMHJ-UHFFFAOYSA-N				lincs	LSM-37194;	;formula	C12H10N2O2
chebi:100943				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		573.703	IXXIZSABFJAVRH-UNYYBDMVSA-N	COC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)N[C@H]4CCN(C4)CC5=CC=CC=C5)O	C29H39N3O7S	InChI=1S/C29H39N3O7S/c1-37-24-7-10-26(11-8-24)40(35,36)32-18-23(33)19-38-20-28-27(32)12-9-25(39-28)15-29(34)30-22-13-14-31(17-22)16-21-5-3-2-4-6-21/h2-8,10-11,22-23,25,27-28,33H,9,12-20H2,1H3,(H,30,34)/t22-,23-,25+,27-,28+/m0/s1		chebi:35358		lincs	LSM-12316;	;formula	C29H39N3O7S
chebi:97825				LSM-9204		ZQFGNRPCSITOFH-ZQZKFXPUSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H](CC4=CC=CC=C4)N(C)C)[C@@H](C)CO	557.724	InChI=1S/C34H43N3O4/c1-24-20-37(25(2)22-38)33(39)30-18-12-11-17-29(30)28-16-10-9-15-27(28)23-41-32(24)21-36(5)34(40)31(35(3)4)19-26-13-7-6-8-14-26/h6-18,24-25,31-32,38H,19-23H2,1-5H3/t24-,25+,31-,32+/m1/s1	C34H43N3O4				lincs	LSM-9204;	;formula	C34H43N3O4
chebi:3951				Cucurbitacin P		Cucurbitacin P	520.699	VVBWBGOEAVGFTN-SYJGCRHZSA-N	InChI=1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3/t17-,18-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1	CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	C30H48O7				cas	25383-26-0;	;kegg	C08804;	;knapsack	C00003692;	;formula	C30H48O7
chebi:16523		chebi:143888	chebi:13019	chebi:42262	chebi:4245	chebi:21090		D-serine		D-serine	(R)-2-Amino-3-hydroxy-propionic acid	MTCFGRXMJLQNBG-UWTATZPHSA-N	D-Serine	105.09262	N[C@H](CO)C(O)=O	InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1	D-Serin	DSN	(R)-2-amino-3-hydroxypropanoic acid	D-SERINE	(2R)-2-amino-3-hydroxypropanoic acid	C3H7NO3		chebi:16733	chebi:17822		pdbechem	DSN;	;kegg	C00740;	;formula	C3H7NO3;	;beilstein	1721403;	;metacyc	D-SERINE;	;ecmdb	ECMDB03406;	;pmid	22445805	22362148	21295046	19217074	22128843	11864625	21914633	22266400	12850593	22486999	22369458	21956571	22465696	19212759	22117694	22280157;	;cas	312-84-5;	;hmdb	HMDB03406;	;ymdb	YMDB00284;	;gmelin	1041392;	;drugbank	DB03929;	;reaxys	1721403
chebi:114664				N-(1-thiophen-2-ylethylideneamino)-2-thiophenecarboxamide		250.342	InChI=1S/C11H10N2OS2/c1-8(9-4-2-6-15-9)12-13-11(14)10-5-3-7-16-10/h2-7H,1H3,(H,13,14)	CC(=NNC(=O)C1=CC=CS1)C2=CC=CS2	C11H10N2OS2	NZECVLMIUBMJSK-UHFFFAOYSA-N				lincs	LSM-26126;	;formula	C11H10N2OS2
chebi:73977				3-oxotetracosanoyl-CoA(4-)		3-oxolignoceroyl-coenzyme A(4-)	3-oxolignoceroyl-CoA(4-)	C45H76N7O18P3S	InChI=1S/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-32,34,38-40,44,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t34-,38-,39-,40+,44-/m1/s1	3-oxo-C24-CoA(4-)	3-ketotetracosanoyl-coenzyme A(4-)	CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-ketolignoceroyl-coenzyme A(4-)	3-ketolignoceroyl-CoA(4-)	3-keto-C24-CoA(4-)	3-oxotetracosanoyl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxotetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] diphosphate}	1128.10700	JJSJTIWFKNSCHC-JBKAVQFISA-J	3-ketotetracosanoyl-CoA(4-)	3-oxotetracosanoyl-coenzyme A(4-)		chebi:84948	chebi:57347		formula	C45H76N7O18P3S
chebi:85880				2,3-dehydrobehenoyl-CoA		1088.08700	docos-2-enoyl-CoA	docos-2-enoyl-coenzyme A	2,3-dehydrobehenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(docos-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}	DBH-CoA	KRTIFNFQCJTGMV-GNSUAQHMSA-N	InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h22-23,30-32,36-38,42,53-54H,4-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/t32-,36-,37-,38+,42-/m1/s1	CCCCCCCCCCCCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	2-docosenoyl-coenzyme A	2-docosenoyl-CoA	C43H76N7O17P3S		chebi:33184	chebi:51006		formula	C43H76N7O17P3S
chebi:127573				1-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C29H40N4O6	540.652	LBSHWJURJCXAHO-SEXOINJZSA-N	InChI=1S/C29H40N4O6/c1-18(2)30-29(36)31-23-7-9-24-22(11-23)12-28(35)33(20(4)16-34)13-19(3)27(39-24)15-32(5)14-21-6-8-25-26(10-21)38-17-37-25/h6-11,18-20,27,34H,12-17H2,1-5H3,(H2,30,31,36)/t19-,20-,27-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO				lincs	LSM-39130;	;formula	C29H40N4O6
chebi:131454				pyridine-2,3-diol		3-Hydroxy-2-pyridone	2,3-Pyridinediol	GGOZGYRTNQBSSA-UHFFFAOYSA-N	3-hydroxypyridin-2(1H)-one	2,3-Dihydroxypyridine	C5H5NO2	N=1C=CC=C(C1O)O	InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8)	111.099				cas	16867-04-2;	;metacyc	CPD-14078;	;formula	C5H5NO2;	;reaxys	109848
chebi:107286				2-[1-(2-hydroxyanilino)ethylidene]-1-benzothiophen-3-one		DPEFCNQTHCMUCO-UHFFFAOYSA-N	InChI=1S/C16H13NO2S/c1-10(17-12-7-3-4-8-13(12)18)16-15(19)11-6-2-5-9-14(11)20-16/h2-9,17-18H,1H3	C16H13NO2S	283.347	CC(=C1C(=O)C2=CC=CC=C2S1)NC3=CC=CC=C3O		chebi:35683		lincs	LSM-18640;	;formula	C16H13NO2S
chebi:67577				Nbeta-acetylstreptothricin D		AN-201 II	C33H60N12O11	WPMGFKKSCCXUAK-YFZUDYRPSA-N	2-{[(3S)-3-Acetamido-6-{[(3S)-3-amino-6-{[(3S)-3,6-diaminohexanoyl]amino}hexanoyl]amino}hexanoyl]amino}-4-O-carbamoyl-2-deoxy-N-[(3aS,7R,7aS)-7-hydroxy-4-oxo-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]p yridin-2-yl]-beta-D-gulopyranosylamine	800.90330	InChI=1S/C33H60N12O11/c1-16(47)41-19(7-4-10-39-23(50)12-18(36)6-3-9-38-22(49)11-17(35)5-2-8-34)13-24(51)42-27-28(52)29(56-32(37)54)21(15-46)55-31(27)45-33-43-25-20(48)14-40-30(53)26(25)44-33/h17-21,25-29,31,46,48,52H,2-15,34-36H2,1H3,(H2,37,54)(H,38,49)(H,39,50)(H,40,53)(H,41,47)(H,42,51)(H2,43,44,45)/t17-,18-,19-,20+,21+,25+,26-,27+,28-,29-,31+/m0/s1	[H][C@]12NC(N[C@@H]3O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]3NC(=O)C[C@H](CCCNC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN)NC(C)=O)=N[C@]1([H])C(=O)NC[C@H]2O				pmid	21510638;	;formula	C33H60N12O11
chebi:87220				flavianate		[O-]c1c(cc([N+]([O-])=O)c2ccc(cc12)S([O-])(=O)=O)[N+]([O-])=O	312.21300	InChI=1S/C10H6N2O8S/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17/h1-4,13H,(H,18,19,20)/p-2	C10H4N2O8S	FCQJEPASRCXVCB-UHFFFAOYSA-L	5,7-dinitro-8-oxidonaphthalene-2-sulfonate		chebi:33554		reaxys	3916217;	;formula	C10H4N2O8S
chebi:109127				3-chlorobenzoic acid [[amino-(5-methyl-3-isoxazolyl)methylidene]amino] ester		IZXCMDLPALKTIR-UHFFFAOYSA-N	InChI=1S/C12H10ClN3O3/c1-7-5-10(15-18-7)11(14)16-19-12(17)8-3-2-4-9(13)6-8/h2-6H,1H3,(H2,14,16)	279.680	C12H10ClN3O3	CC1=CC(=NO1)C(=NOC(=O)C2=CC(=CC=C2)Cl)N				lincs	LSM-20525;	;formula	C12H10ClN3O3
chebi:77735				ossamycin		912.19750	InChI=1S/C49H85NO14/c1-11-34(51)26-35-19-17-24-48(62-35)28-37-30(2)38(63-48)29-49(58)33(27-45(5,6)64-49)18-15-13-12-14-16-23-46(7,56)44(55)42(61-40-21-20-36(50(9)10)32(4)59-40)41(53)31(3)43(54)47(8,57)25-22-39(52)60-37/h15,18,22,25,30-38,40-44,51,53-58H,11-14,16-17,19-21,23-24,26-29H2,1-10H3/b18-15+,25-22+/t30-,31+,32-,33+,34+,35+,36-,37-,38-,40-,41+,42-,43-,44+,46+,47+,48+,49-/m0/s1	XGECDDPXIKFBTE-AUFVQPSPSA-N	CC[C@@H](O)C[C@H]1CCC[C@@]2(C[C@@H]3OC(=O)\\C=C\\[C@@](C)(O)[C@@H](O)[C@H](C)[C@@H](O)[C@H](O[C@H]4CC[C@@H]([C@H](C)O4)N(C)C)[C@@H](O)[C@](C)(O)CCCCC\\C=C\\[C@@H]4CC(C)(C)O[C@@]4(O)C[C@H](O2)[C@H]3C)O1	C49H85NO14	(3aS,4E,6'R,11R,12R,13S,14R,15R,16S,17R,18E,22S,24R,26S,27aS,28R)-13-{[(2S,5S,6S)-5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-11,12,14,16,17,27a-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-2,2,11,15,17,28-hexamethyl-2,3,3',3a,4',5',6,6',7,8,9,10,11,12,13,14,15,16,17,22,23,26,27,27a-tetracosahydro-20H-spiro[22,26-methanofuro[2,3-h][1,5]dioxacyclohexacosine-24,2'-pyran]-20-one		chebi:35681	chebi:25105	chebi:59780	chebi:26878		cas	11015-84-2;	;patent	US3271253;	;pmid	160974	2661266	4228672	2859888	14326088	8621357	5794430;	;formula	C49H85NO14;	;reaxys	7510041
chebi:47836				oxo seco-steroid		oxo seco-steroids		chebi:35789		formula	
chebi:87222				diacylglycerol 40:4		C43H76O5	diacylglycerol (40:4)	672.5693	[*]OCC(CO[*])O[*]	DG(40:4)		chebi:18035		pmid	23740967;	;formula	C43H76O5
chebi:116871				3-(5,8-dinitro-1,3-dioxo-2-benzo[de]isoquinolinyl)benzoic acid		C19H9N3O8	NIPZTHWSGKAQER-UHFFFAOYSA-N	C1=CC(=CC(=C1)N2C(=O)C3=CC(=CC4=CC(=CC(=C43)C2=O)[N+](=O)[O-])[N+](=O)[O-])C(=O)O	InChI=1S/C19H9N3O8/c23-17-14-7-12(21(27)28)5-10-6-13(22(29)30)8-15(16(10)14)18(24)20(17)11-3-1-2-9(4-11)19(25)26/h1-8H,(H,25,26)	407.291				lincs	LSM-28322;	;formula	C19H9N3O8
chebi:68413				plakortolide P		[H][C@]12CC(=O)O[C@@]1(C)C[C@](C)(CCCCCCCC\\C=C\\C=C\\c1ccccc1)OO2	InChI=1S/C26H36O4/c1-25(21-26(2)23(29-30-25)20-24(27)28-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h7,9,11-14,16-18,23H,3-6,8,10,15,19-21H2,1-2H3/b9-7+,16-12+/t23-,25-,26-/m0/s1	412.56160	C26H36O4	(3S,4aS,7aS)-3,4a-dimethyl-3-[(9E,11E)-12-phenyldodeca-9,11-dien-1-yl]tetrahydrofuro[3,2-c][1,2]dioxin-6(3H)-one	KEKDEOVVWKTZKA-NZGJWSFPSA-N		chebi:37581		reaxys	21309200;	;formula	C26H36O4;	;pmid	21261297
chebi:52770				succinyl-Leu-Leu-Val-Tyr-7-amino-4-methylcoumarin		Suc-Leu-Leu-Val-Tyr-AMC	Suc-LLVY-mca	UVFAEQZFLBGVRM-MSMWPWNWSA-N	Succinyl-leucyl-leucyl-valyl-tyrosyl-methylcoumarinamide	CC(C)C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	N-(3-carboxypropanoyl)-L-leucyl-L-leucyl-L-valyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-tyrosinamide	4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid	N-Succinyl-leu-leu-val-tyr-7-amido-4-methylcoumarin	S6510_sigma	C40H53N5O10	InChI=1S/C40H53N5O10/c1-21(2)16-29(42-33(47)14-15-34(48)49)38(52)43-30(17-22(3)4)39(53)45-36(23(5)6)40(54)44-31(19-25-8-11-27(46)12-9-25)37(51)41-26-10-13-28-24(7)18-35(50)55-32(28)20-26/h8-13,18,20-23,29-31,36,46H,14-17,19H2,1-7H3,(H,41,51)(H,42,47)(H,43,52)(H,44,54)(H,45,53)(H,48,49)/t29-,30-,31-,36-/m0/s1	763.87630	Suc-leu-leu-val-tyr-mca	Suc-leu-leu-val-tyr-7-amino-4-methylcoumarin	Suc-LLVY-AMC		chebi:48030		cas	94367-21-2;	;beilstein	6887904;	;formula	C40H53N5O10
chebi:91219				1-azelaoyl-sn-glycero-3-phosphocholine		TWYBESPQJGNNCX-OAHLLOKOSA-N	(2R)-3-[(8-carboxyoctanoyl)oxy]-2-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate	427.428	1-azelaoylglycero-3-phosphocholine	1-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine	InChI=1S/C17H34NO9P/c1-18(2,3)11-12-26-28(23,24)27-14-15(19)13-25-17(22)10-8-6-4-5-7-9-16(20)21/h15,19H,4-14H2,1-3H3,(H-,20,21,23,24)/t15-/m1/s1	O(P(=O)(OCC[N+](C)(C)C)[O-])C[C@H](O)COC(CCCCCCCC(O)=O)=O	C17H34NO9P	1-(8-carboxyoctanoyl)glycero-3-phosphocholine	azelaoyl-lysoPC		chebi:58168		pmid	25457500;	;formula	C17H34NO9P
chebi:120245				2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	417.499	C22H31N3O5	InChI=1S/C22H31N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-8,16,18-20,26H,9-15H2,1H3,(H,23,27)(H,24,28)/t16-,18+,19+,20+/m0/s1	NQVHKOMHSOOYQX-MTFMMBMASA-N		chebi:22475		lincs	LSM-31688;	;formula	C22H31N3O5
chebi:90011				N-[(9Z)-3-hydroxytetradec-9-enoyl]sphingosine-1-phosphocholine		C14:1-OH Sphingomyelin	(2S,3R,4E)-3-hydroxy-2-{[(9Z)-3-hydroxytetradec-9-enoyl]amino}octadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	hydroxysphingomyeline C14:1	SM(d18:1/14:1(9Z)(OH))	ZNHNJXWKKQKMBU-POWUNZFVSA-N	688.960	C37H73N2O7P	N-[(9Z)-3-hydroxytetradec-9-enoyl]sphing-4-enine-1-phosphocholine	InChI=1S/C37H73N2O7P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-29-36(41)35(33-46-47(43,44)45-31-30-39(3,4)5)38-37(42)32-34(40)28-26-24-22-20-15-13-11-9-7-2/h13,15,27,29,34-36,40-41H,6-12,14,16-26,28,30-33H2,1-5H3,(H-,38,42,43,44)/b15-13-,29-27+/t34?,35-,36+/m0/s1	C(\\CCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\\C=C\\CCCCCCCCCCCCC)O)O)=C\\CCCC		chebi:85597		wikipedia	Sphingomyelin;	;hmdb	HMDB13462;	;pmid	24023812	22546835;	;formula	C37H73N2O7P
chebi:85853				phosphatidylcholine 33:2		phosphatidylcholine(33:2)	PC 33:2	C41H78NO8P	PC(33:2)	GPCho(33:2)	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	744.0337		chebi:57643		formula	C41H78NO8P
chebi:33006				chromium(2+)		[Cr++]	51.99610	Cr	Cr(2+)	chromium(2+) ion	chromous ion	chromium(2+)	InChI=1S/Cr/q+2	UZEDIBTVIIJELN-UHFFFAOYSA-N	chromium(II) cation		chebi:33516		cas	22541-79-3;	;gmelin	6854;	;formula	Cr
chebi:74671				1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphocholine		PC(18:1/20:4)	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20-22,24-25,27,31,33,44H,6-13,15,17-19,23,26,28-30,32,34-43H2,1-5H3/b16-14-,22-20-,24-21-,27-25-,33-31-/t44-/m1/s1	1-(9Z)-octadecenoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphocholine	808.11890	phosphatidylcholine(18:1/20:4)	1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine	phosphatidylcholine(38:5)	C46H82NO8P	phosphatidylcholine(18:1omega9/20:4omega6)	PC(18:1omega9/20:4omega6)	1-C18:1(omega-9)-2-C20:4(omega-6)-phosphatidylcholine	PC(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))	(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	ZAYXPDDGEIJGGW-VSDNDEBUSA-N		chebi:64525		hmdb	HMDB08114;	;formula	C46H82NO8P;	;lipid_maps_instance	LMGP01010905
chebi:74214				N-acetyl-alpha-D-galactosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-)		N-acetyl-alpha-D-galactosaminyl-1-diphospho-di-trans,octa-cis-undecaprenol	InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61+,62-,63-/m1/s1	NEVJGTXBHJNFAZ-YFANDDCFSA-L	N-acetyl-alpha-D-galactosaminyl-1-diphospho-ditrans,octacis-undecaprenol(2-)	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	C63H103NO12P2	2-acetamido-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-galactopyranose	1128.43890				metacyc	CPD-15430;	;formula	C63H103NO12P2;	;pmid	16630548
chebi:11805				3-hydroxyisobutyrate		3-hydroxy-2-methylpropionate	3-hydroxy-2-isobutyrate	InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1	3-Hydroxyisobutyrate	CC(CO)C([O-])=O	C4H7O3	3-Hydroxy-2-methylpropanoate	3-hydroxy-2-methylpropanoate	DBXBTMSZEOQQDU-UHFFFAOYSA-M	103.09658		chebi:36059		kegg	C01188;	;formula	C4H7O3
chebi:111470				4-[(5-chloro-1,3-benzothiazol-2-yl)thio]-2-(1-iminoethyl)-3-oxobutanenitrile		InChI=1S/C13H10ClN3OS2/c1-7(16)9(5-15)11(18)6-19-13-17-10-4-8(14)2-3-12(10)20-13/h2-4,9,16H,6H2,1H3	323.824	C13H10ClN3OS2	ZJZCLYGPAWKYPK-UHFFFAOYSA-N	CC(=N)C(C#N)C(=O)CSC1=NC2=C(S1)C=CC(=C2)Cl				lincs	LSM-22926;	;formula	C13H10ClN3OS2
chebi:130982				LSM-42530		HLSMAPUQSFTYPM-WLWJZTKJSA-N	415.484	C[C@H]1C(=O)N(CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)11-10-16-8-9-18(28-4)19(30-16)13-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16+,18+,19-/m0/s1	C22H29N3O5		chebi:24995		lincs	LSM-42530;	;formula	C22H29N3O5
chebi:88438				9-HOTE		9-Hydroxy-10,12,15(E,Z,Z) octadecatrienoic acid	294.430	YUPHIKSLGBATJK-OBKPXJAFSA-N	CC/C=C\\CC\\C=C\\C=C(/CCCCCCCC(O)=O)\\O	(9E,11E,15Z)-9-hydroxyoctadeca-9,11,15-trienoic acid	InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,8,11,14,19H,2,5-7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,11-8+,17-14+	C18H30O3	9-Hydroxy-10,12,15(E,Z,Z) octadecatrienoate				hmdb	HMDB10224;	;pmid	18953024;	;formula	C18H30O3
chebi:131282				5-[1-(benzenesulfonyl)-3-pyrazolyl]-2-phenylthiazole		C1=CC=C(C=C1)C2=NC=C(S2)C3=NN(C=C3)S(=O)(=O)C4=CC=CC=C4	ZZZPZDFBUDZIOU-UHFFFAOYSA-N	367.448	InChI=1S/C18H13N3O2S2/c22-25(23,15-9-5-2-6-10-15)21-12-11-16(20-21)17-13-19-18(24-17)14-7-3-1-4-8-14/h1-13H	C18H13N3O2S2		chebi:35358		lincs	LSM-27734;	;formula	C18H13N3O2S2
chebi:69047				Merulin A, (rel)-		QYJVCFQEMCWLHS-QOBDMFJFSA-N	254.32210	CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@@]12CC[C@H]3O	InChI=1S/C14H22O4/c1-12(2)6-5-11(16)13(3)14(12)7-4-9(15)10(8-14)17-18-13/h9-10,15H,4-8H2,1-3H3/t9-,10+,13-,14+/m1/s1	C14H22O4	rel-Steperoxide B		chebi:23482		pmid	21954864;	;formula	C14H22O4
chebi:128352				(1S)-2-acetyl-N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		InChI=1S/C26H28F2N4O4/c1-15(34)32-14-26(23-18-5-4-17(36-2)12-21(18)29-24(23)22(32)13-33)7-9-31(10-8-26)25(35)30-20-6-3-16(27)11-19(20)28/h3-6,11-12,22,29,33H,7-10,13-14H2,1-2H3,(H,30,35)/t22-/m1/s1	C26H28F2N4O4	498.523	GCLZSVQZAJNLBF-JOCHJYFZSA-N	CC(=O)N1CC2(CCN(CC2)C(=O)NC3=C(C=C(C=C3)F)F)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC				lincs	LSM-39907;	;formula	C26H28F2N4O4
chebi:117474				2-[(1S,3S,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C25H28FN3O5/c26-19-3-1-2-4-20(19)29-25(32)28-15-7-8-21-17(9-15)18-10-16(33-22(13-30)24(18)34-21)11-23(31)27-12-14-5-6-14/h1-4,7-9,14,16,18,22,24,30H,5-6,10-13H2,(H,27,31)(H2,28,29,32)/t16-,18-,22-,24+/m0/s1	C25H28FN3O5	HFXZOAOZNJYYEY-GODDJFOZSA-N	C1CC1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	469.506				lincs	LSM-28923;	;formula	C25H28FN3O5
chebi:31389				chelidonine		Stylophorin	Chelidonine	Khelidonin	chelidonine	GHKISGDRQRSCII-ZOCIIQOWSA-N	C20H19NO5	InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1	Chelidonin	Helidonine	(+)-chelidonine	[H][C@]12[C@@H](O)Cc3cc4OCOc4cc3[C@@]1([H])N(C)Cc1c3OCOc3ccc21	353.36860				cas	476-32-4;	;lincs	LSM-2715;	;kegg	C12242;	;formula	C20H19NO5;	;beilstein	4275089	97913;	;knapsack	C00024623
chebi:123674				4-(dimethylamino)-N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	610.828	YHPMBPSGDQLXHP-JIOPRJIZSA-N	C35H54N4O5	InChI=1S/C35H54N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h7-9,14-15,17-18,21,26-28,33,40H,10-13,16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27-,28-,33-/m0/s1		chebi:24995		lincs	LSM-35116;	;formula	C35H54N4O5
chebi:131126				1-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(2-pyridinylmethyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		XCYLFIMMFVLLSC-QFIPXVFZSA-N	434.532	InChI=1S/C25H30N4O3/c1-17(31)28-11-8-25(9-12-28)16-29(14-18-5-3-4-10-26-18)22(15-30)24-23(25)20-7-6-19(32-2)13-21(20)27-24/h3-7,10,13,22,27,30H,8-9,11-12,14-16H2,1-2H3/t22-/m0/s1	C25H30N4O3	CC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=CC=N5				lincs	LSM-42674;	;formula	C25H30N4O3
chebi:8266				Plaunol D		C20H22O7	Plaunol D	O[C@@H](C[C@@]12[C@@H](O)OC[C@]34[C@@H](CC1=C)OC(=O)C3=C[C@@H](O)C[C@H]24)c1ccoc1	PNFZVLPHKKVBRI-NZMLQMEOSA-N	InChI=1S/C20H22O7/c1-10-4-16-20-9-26-18(24)19(10,7-14(22)11-2-3-25-8-11)15(20)6-12(21)5-13(20)17(23)27-16/h2-3,5,8,12,14-16,18,21-22,24H,1,4,6-7,9H2/t12-,14+,15-,16-,18+,19-,20+/m1/s1	374.385				cas	66302-50-9;	;kegg	C09168;	;knapsack	C00003472;	;formula	C20H22O7
chebi:112981				2-[4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxo-1-imidazolidinyl]-N-(3-methylphenyl)acetamide		CCOC1=C(C=CC(=C1)C=C2C(=O)N(C(=O)N2)CC(=O)NC3=CC=CC(=C3)C)O	InChI=1S/C21H21N3O5/c1-3-29-18-11-14(7-8-17(18)25)10-16-20(27)24(21(28)23-16)12-19(26)22-15-6-4-5-13(2)9-15/h4-11,25H,3,12H2,1-2H3,(H,22,26)(H,23,28)	KVQYKZAGHFWBBH-UHFFFAOYSA-N	395.409	C21H21N3O5				lincs	LSM-24391;	;formula	C21H21N3O5
chebi:96053				(8R,9S)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C25H37N5O5/c1-18-13-29(19(2)16-31)25(32)5-4-8-30-21(12-26-27-30)17-35-24(18)15-28(3)14-20-6-7-22-23(11-20)34-10-9-33-22/h6-7,11-12,18-19,24,31H,4-5,8-10,13-17H2,1-3H3/t18-,19-,24-/m1/s1	C25H37N5O5	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)[C@H](C)CO	KKGFASYBCNAVFA-KHCICDEESA-N	487.593		chebi:24995		lincs	LSM-7432;	;formula	C25H37N5O5
chebi:102311				(2S,3S,4S)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		BPKNALSRVQDTLI-ZACQAIPSSA-N	InChI=1S/C18H15FN2O2/c19-14-9-5-4-8-13(14)18(23)21-15(10-20)17(16(21)11-22)12-6-2-1-3-7-12/h1-9,15-17,22H,11H2/t15-,16-,17+/m1/s1	C18H15FN2O2	C1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2C#N)C(=O)C3=CC=CC=C3F)CO	310.323				lincs	LSM-13664;	;formula	C18H15FN2O2
chebi:117204				3-[3-[4-(4-methoxyphenyl)-1-piperazinyl]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one		MTLRKPKUSXGNGX-UHFFFAOYSA-N	InChI=1S/C21H25N5O2S/c1-28-17-7-5-16(6-8-17)25-14-12-24(13-15-25)10-3-11-26-20(27)18-4-2-9-22-19(18)23-21(26)29/h2,4-9H,3,10-15H2,1H3,(H,22,23,29)	C21H25N5O2S	411.522	COC1=CC=C(C=C1)N2CCN(CC2)CCCN3C(=O)C4=C(NC3=S)N=CC=C4				lincs	LSM-28653;	;formula	C21H25N5O2S
chebi:59176				bromfenac sodium salt sesquihydrate		sodium [2-amino-3-(p-bromobenzoyl)phenyl]acetate sesquihydrate	bromfenac monosodium salt sesquihydrate	sodium 2-amino-3-(4-bromobenzoyl) phenylacetate sesquihydrate	bromfenac sodium hydrate	766.33900	bromfenac sodium	PPOSVVJOVKVBPW-UHFFFAOYSA-L	C30H28Br2N2Na2O9	InChI=1S/2C15H12BrNO3.2Na.3H2O/c2*16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;;;;;/h2*1-7H,8,17H2,(H,18,19);;;3*1H2/q;;2*+1;;;/p-2	sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate--water (2/3)	sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate sesquihydrate	O.O.O.[Na+].[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1				cas	120638-55-3;	;drugbank	DB00963;	;kegg	D03163;	;formula	C30H28Br2N2Na2O9
chebi:36179				cytoporphyrinate		InChI=1S/C49H58N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59)/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-	7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13-trimethylporphyrin-2,18-dipropanoate	C49H56N4O6	796.99230	[H]C(=O)c1c(CCC(O)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C(O)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c(C)c4C=C)c(C)c3CCC(O)=O	XCFNIJCXPGJZSN-OCDAXXDCSA-L				gmelin	1258681;	;formula	C49H56N4O6
chebi:114423				N-cyclopropyl-4-methylbenzenesulfonamide		CC1=CC=C(C=C1)S(=O)(=O)NC2CC2	PFGWZABBMVYDBP-UHFFFAOYSA-N	C10H13NO2S	InChI=1S/C10H13NO2S/c1-8-2-6-10(7-3-8)14(12,13)11-9-4-5-9/h2-3,6-7,9,11H,4-5H2,1H3	211.282		chebi:35358		lincs	LSM-25884;	;formula	C10H13NO2S
chebi:118237				2-[(2R,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]-N-[2-(1-piperidinyl)ethyl]acetamide		InChI=1S/C21H33N3O5S/c25-16-20-19(23-30(27,28)18-7-3-1-4-8-18)10-9-17(29-20)15-21(26)22-11-14-24-12-5-2-6-13-24/h1,3-4,7-8,17,19-20,23,25H,2,5-6,9-16H2,(H,22,26)/t17-,19-,20+/m1/s1	439.571	C1CCN(CC1)CCNC(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3	WDGFJBRIXWVRNV-RLLQIKCJSA-N	C21H33N3O5S				lincs	LSM-29686;	;formula	C21H33N3O5S
chebi:102286				N-[(2R,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-4-oxanecarboxamide		456.598	InChI=1S/C22H36N2O6S/c1-17(21(29-4)15-23(3)22(26)19-10-12-30-13-11-19)14-24(18(2)16-25)31(27,28)20-8-6-5-7-9-20/h5-9,17-19,21,25H,10-16H2,1-4H3/t17-,18+,21+/m1/s1	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@H](CN(C)C(=O)C2CCOCC2)OC	SLHJHGLJXJFOQY-LQWHRVPQSA-N	C22H36N2O6S		chebi:35358		lincs	LSM-13639;	;formula	C22H36N2O6S
chebi:7161				N-Acetyl-ala-ala-ala-methylester		COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O	NAc-AAA-ME	FKSWBCPVKXRWMC-FXQIFTODSA-N	287.313	N-Acetyl-ala-ala-ala-methylester	C12H21N3O5	InChI=1S/C12H21N3O5/c1-6(13-9(4)16)10(17)14-7(2)11(18)15-8(3)12(19)20-5/h6-8H,1-5H3,(H,13,16)(H,14,17)(H,15,18)/t6-,7-,8-/m0/s1		chebi:16670		cas	26910-17-8;	;kegg	C11329;	;formula	C12H21N3O5
chebi:98867				2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCCN3CCCCC3	InChI=1S/C22H33N3O5S/c1-17-5-8-19(9-6-17)31(28,29)24-20-10-7-18(30-21(20)16-26)15-22(27)23-11-14-25-12-3-2-4-13-25/h5-10,18,20-21,24,26H,2-4,11-16H2,1H3,(H,23,27)/t18-,20-,21+/m0/s1	VUOOERVJSWLFKU-SESVDKBCSA-N	C22H33N3O5S	451.581		chebi:35358		lincs	LSM-10246;	;formula	C22H33N3O5S
chebi:67283				15-hydroxyazadiradione		InChI=1S/C28H34O6/c1-15(29)34-20-13-18-25(2,3)19(30)8-11-26(18,4)17-7-10-27(5)21(16-9-12-33-14-16)22(31)23(32)24(27)28(17,20)6/h8-9,11-12,14,17-18,20-21,32H,7,10,13H2,1-6H3/t17-,18+,20-,21-,26-,27+,28+/m1/s1	CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](C(=O)C(O)=C3[C@]12C)c1ccoc1	(5alpha,7alpha,13alpha,17alpha)-17-(furan-3-yl)-15-hydroxy-4,4,8-trimethyl-3,16-dioxoandrosta-1,14-dien-7-yl acetate	466.56600	C28H34O6	LZENOAGERLXZPK-RRVWWXAYSA-N		chebi:33823	chebi:36130	chebi:47622		pmid	21381696;	;formula	C28H34O6;	;reaxys	21448579
chebi:88034				ketomycolate type-1 (X)		cis ketomycolate	0.0	(CH2)l.(CH2)m.(CH2)n.(CH2)p.C11H17O4	(Z)-cyclopropyl-oxomycolate		chebi:25436		pmid	24374164	22659327	12055308;	;formula	(CH2)l.(CH2)m.(CH2)n.(CH2)p.C11H17O4
chebi:52058				5-hydroxyfurocoumarin		197.12320	C11HO4R5	a 5-hydroxyfurocoumarin	5-hydroxyfurocoumarins	5-hydroxyfuranocoumarins	5-hydroxyfuranocoumarin	an 5-hydroxyfurocoumarin				formula	C11HO4R5
chebi:103876				2-(4-methyl-1-quinolin-1-iumyl)-1-phenylethanone		CC1=CC=[N+](C2=CC=CC=C12)CC(=O)C3=CC=CC=C3	InChI=1S/C18H16NO/c1-14-11-12-19(17-10-6-5-9-16(14)17)13-18(20)15-7-3-2-4-8-15/h2-12H,13H2,1H3/q+1	C18H16NO	262.326	JXXFWNOEDPEZBN-UHFFFAOYSA-N		chebi:76224		lincs	LSM-15229;	;formula	C18H16NO
chebi:6796				Metarhodopsin		CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=[*]	268.437	C20H28R	Metarhodopsin				kegg	C05916;	;formula	C20H28R
chebi:31823				mercury dichloride		mercury dichloride	mercury bichloride	Sulema	hydrargyrum bichloratum	InChI=1S/2ClH.Hg/h2*1H;/q;;+2/p-2	Quecksilber(II)-chlorid	Mercury(II) chloride	Sublimat	mercury perchloride	ClHgCl	corrosive mercury chloride	LWJROJCJINYWOX-UHFFFAOYSA-L	HgCl2	dichlorure de mercure	bichlorure de mercure	mercury(II) chloride	perchloride of mercury	Mercuric chloride	mercury(2+) chloride	corrosive sublimate	mercuric bichloride	dichloromercury	271.49540	chlorure mercurique	Cl2Hg	mercuric chloride	sublimate	Cl[Hg]Cl				kegg	C13377	D01905;	;formula	Cl2Hg;	;gmelin	100830;	;cas	7487-94-7;	;pmid	8991630	25042713	7980848;	;reaxys	4937255
chebi:127705				N-ethyl-N-[[(2S,3S,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]methanesulfonamide		CCN(C[C@@H]1[C@@H]([C@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C	JMXAVHBHXJKRLD-INMHGKMJSA-N	C17H26N2O5S	InChI=1S/C17H26N2O5S/c1-4-18(25(3,22)23)10-14-17(13-8-6-5-7-9-13)15(11-20)19(14)16(21)12-24-2/h5-9,14-15,17,20H,4,10-12H2,1-3H3/t14-,15-,17+/m1/s1	370.465				lincs	LSM-39262;	;formula	C17H26N2O5S
chebi:95523				2-fluoro-N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		QUERDMQYNZTGQF-ZYLNGJIFSA-N	C28H29FN4O5S	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@@H](C)CO	InChI=1S/C28H29FN4O5S/c1-19-16-33(20(2)18-34)28(35)23-13-22(11-10-21-7-6-12-30-14-21)15-31-27(23)38-25(19)17-32(3)39(36,37)26-9-5-4-8-24(26)29/h4-9,12-15,19-20,25,34H,16-18H2,1-3H3/t19-,20-,25+/m0/s1	552.619		chebi:35358		lincs	LSM-6902;	;formula	C28H29FN4O5S
chebi:82144				Phenkapton		377.31000	GGNLTHFTYNDYNK-UHFFFAOYSA-N	C11H15Cl2O2PS3	InChI=1S/C11H15Cl2O2PS3/c1-3-14-16(17,15-4-2)19-8-18-11-7-9(12)5-6-10(11)13/h5-7H,3-4,8H2,1-2H3	CCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl		chebi:16385		cas	2275-14-1;	;kegg	C19010;	;formula	C11H15Cl2O2PS3
chebi:110399				2-[(1S,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		562.560	C27H25F3N2O6S	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=C(C=CC(=C5)F)F	InChI=1S/C27H25F3N2O6S/c28-16-1-5-20(6-2-16)39(35,36)32-18-4-8-24-21(10-18)22-11-19(37-25(14-33)27(22)38-24)12-26(34)31-13-15-9-17(29)3-7-23(15)30/h1-10,19,22,25,27,32-33H,11-14H2,(H,31,34)/t19-,22-,25-,27+/m0/s1	FUBUSFISZJCQOM-KUVOVLKESA-N		chebi:35358		lincs	LSM-21847;	;formula	C27H25F3N2O6S
chebi:74904				isocaproate		4,4-Dimethylbutanoate	4-Methylvalerate	4-Methyl-Valerate	4-Methyl-pentanoate	InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1	Isobutylacetate	Isohexoate	FGKJLKRYENPLQH-UHFFFAOYSA-M	CC(C)CCC([O-])=O	4-methylpentanoate	Isohexanoate	4-Methyl-N-valerate	C6H11O2	115.15030		chebi:59558	chebi:58956		reaxys	3903785;	;formula	C6H11O2
chebi:83155				adenosine 5'-hexadecylphosphate		InChI=1S/C26H46N5O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-36-39(34,35)37-17-20-22(32)23(33)26(38-20)31-19-30-21-24(27)28-18-29-25(21)31/h18-20,22-23,26,32-33H,2-17H2,1H3,(H,34,35)(H2,27,28,29)/t20-,22-,23-,26-/m1/s1	hexadecyl 5'-adenylate	CCCCCCCCCCCCCCCCOP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	XNBFNPXGEIQVBJ-HUBRGWSESA-N	C26H46N5O7P	5'-O-[(hexadecyloxy)(hydroxy)phosphoryl]adenosine	hexadecyl-AMP	571.64650		chebi:37096		pmid	16233300	9037758	16233132	10708376;	;formula	C26H46N5O7P;	;reaxys	1198661
chebi:113875				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-(2-thiazolyl)benzamide		C26H30N4O4S	494.608	FXDXYRRSNQUVQL-HOIFWPIMSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@H]1CNC)[C@@H](C)CO	InChI=1S/C26H30N4O4S/c1-16-14-30(17(2)15-31)26(33)20-5-4-6-21(23(20)34-22(16)13-27-3)29-24(32)18-7-9-19(10-8-18)25-28-11-12-35-25/h4-12,16-17,22,27,31H,13-15H2,1-3H3,(H,29,32)/t16-,17-,22-/m0/s1		chebi:22702		lincs	LSM-25307;	;formula	C26H30N4O4S
chebi:103169				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C28H39N3O4/c1-6-27(32)29-23-12-13-24-25(16-23)35-19-21(3)31(15-14-22-10-8-7-9-11-22)17-20(2)26(34-5)18-30(4)28(24)33/h7-13,16,20-21,26H,6,14-15,17-19H2,1-5H3,(H,29,32)/t20-,21+,26-/m1/s1	IOFIBAZLXDARLU-YZIHRLCOSA-N	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CCC3=CC=CC=C3)C)OC)C	C28H39N3O4	481.628		chebi:24995		lincs	LSM-14514;	;formula	C28H39N3O4
chebi:98408				N-cyclohexyl-2-[(2S,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		C1CCC(CC1)NC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	C20H27FN2O5S	VZTWMEPVNSFWIB-BHIYHBOVSA-N	InChI=1S/C20H27FN2O5S/c21-14-6-9-17(10-7-14)29(26,27)23-18-11-8-16(28-19(18)13-24)12-20(25)22-15-4-2-1-3-5-15/h6-11,15-16,18-19,23-24H,1-5,12-13H2,(H,22,25)/t16-,18-,19-/m1/s1	426.504		chebi:35358		lincs	LSM-9787;	;formula	C20H27FN2O5S
chebi:96226				LSM-7605		InChI=1S/C24H35N3O5/c1-5-6-18-11-20-22(25-12-18)32-21(16(2)13-27(24(20)30)17(3)15-28)14-26(4)23(29)19-7-9-31-10-8-19/h5-6,11-12,16-17,19,21,28H,7-10,13-15H2,1-4H3/t16-,17-,21-/m0/s1	C24H35N3O5	445.553	WESXQGCLCDUYEJ-FIKGOQFSSA-N	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3CCOCC3)C)[C@@H](C)CO		chebi:35618		lincs	LSM-7605;	;formula	C24H35N3O5
chebi:70678				Euscaphic acid D		3beta-hydroxyeuscaphic acid C	[H][C@@]12CC[C@]3(C)[C@]([H])(C=C[C@]45C[C@]34CC[C@]3(CC[C@@H](C)[C@@](C)(O)[C@@]53[H])C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C	C30H46O5	FJBWUBWZSSBDEN-CTCWFQGOSA-N	486.68320	InChI=1S/C30H46O5/c1-17-7-11-28(23(33)34)13-14-30-16-29(30,22(28)27(17,6)35)12-9-20-25(4)15-18(31)21(32)24(2,3)19(25)8-10-26(20,30)5/h9,12,17-22,31-32,35H,7-8,10-11,13-16H2,1-6H3,(H,33,34)/t17-,18-,19+,20-,21+,22-,25+,26-,27-,28+,29-,30-/m1/s1	2alpha,3beta,19alpha-trihydroxy-13alpha,27-cyclours-11-en-28-oic acid				formula	C30H46O5
chebi:116531				N-[4-(1-piperidinylsulfonyl)phenyl]-2-thiophenesulfonamide		C15H18N2O4S3	386.513	C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=CS3	InChI=1S/C15H18N2O4S3/c18-23(19,15-5-4-12-22-15)16-13-6-8-14(9-7-13)24(20,21)17-10-2-1-3-11-17/h4-9,12,16H,1-3,10-11H2	LAXSHVLQKGTZOC-UHFFFAOYSA-N		chebi:35358		lincs	LSM-27985;	;formula	C15H18N2O4S3
chebi:60103				L-cysteinyl sulfurated eukaryotic molybdenum cofactor(2-)		{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(4-) phosphate}(L-cysteinato-kappaS(3))dioxomolibdate(2-)	[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](=O)(=O)(SC[C@H](N)C(O)=O)S1)[C@@H](COP([O-])([O-])=O)O2	InChI=1S/C10H14N5O6PS2.C3H7NO2S.Mo.2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;4-2(1-7)3(5)6;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);2,7H,1,4H2,(H,5,6);;;/q;;+3;;/p-5/t2-,3+,9-;2-;;;/m10.../s1	C13H16MoN6O10PS3	YXUIUEIXESWPFX-UPKSQWNVSA-I	639.41000	L-cysteinyl-MoCo	cysteine ligated molybdenum cofactor				pmid	19675644;	;formula	C13H16MoN6O10PS3
chebi:121262				N-[5-[[2-(4-acetamidoanilino)-2-oxoethyl]thio]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide		SAMBBLSMANKAFN-UHFFFAOYSA-N	CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(S2)NC(=O)C3=CC(=CC=C3)OC	457.529	InChI=1S/C20H19N5O4S2/c1-12(26)21-14-6-8-15(9-7-14)22-17(27)11-30-20-25-24-19(31-20)23-18(28)13-4-3-5-16(10-13)29-2/h3-10H,11H2,1-2H3,(H,21,26)(H,22,27)(H,23,24,28)	C20H19N5O4S2		chebi:13248	chebi:22160		lincs	LSM-32705;	;formula	C20H19N5O4S2
chebi:87262				estra-1(10),4-diene-2,3,17-trione		2,3-estrone o-quinone	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C(=O)C=C34)[C@@H]1CCC2=O	WFPLOQDPWXNOST-JPVZDGGYSA-N	estrone-2,3-quinone	InChI=1S/C18H20O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1	estra-1(10),4-diene-2,3,17-trione	2,3-estrogen o-quinone	2,3-estrone ortho-quinone	C18H20O3	284.34960		chebi:47909	chebi:19168	chebi:25622		cas	40551-33-5;	;hmdb	HMDB12941;	;pmid	8828920	12018999	8738834;	;formula	C18H20O3;	;reaxys	7538862
chebi:127068				1-[(1R)-1-(hydroxymethyl)-7-methoxy-2,9-dimethyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-(4-morpholinyl)ethanone		InChI=1S/C25H36N4O4/c1-26-17-25(6-8-29(9-7-25)22(31)15-28-10-12-33-13-11-28)23-19-5-4-18(32-3)14-20(19)27(2)24(23)21(26)16-30/h4-5,14,21,30H,6-13,15-17H2,1-3H3/t21-/m0/s1	OLHQRLGGPBINSV-NRFANRHFSA-N	CN1CC2(CCN(CC2)C(=O)CN3CCOCC3)C4=C([C@@H]1CO)N(C5=C4C=CC(=C5)OC)C	456.579	C25H36N4O4				lincs	LSM-38631;	;formula	C25H36N4O4
chebi:77911				(allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onic acid		Kdo7MeOAll	allyl (6S)-3-deoxy-6-[(1R)-2-hydroxy-1-methoxyethyl]-beta-L-erythro-hex-2-ulopyranosidonic acid	CO[C@H](CO)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O	292.28240	C12H20O8	InChI=1S/C12H20O8/c1-3-4-19-12(11(16)17)5-7(14)9(15)10(20-12)8(6-13)18-2/h3,7-10,13-15H,1,4-6H2,2H3,(H,16,17)/t7-,8-,9-,10-,12-/m1/s1	IMKBELSZGHUWES-SANCVJEGSA-N	7-O-methyl-Kdo allyl glycoside	(prop-2-en-1-yl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onic acid		chebi:63436		pmid	19665108;	;formula	C12H20O8;	;reaxys	19681933
chebi:76011				poly[d(TCC)]		(C28H37N8O19P3)nH2O		chebi:75980		pmid	7509814;	;formula	(C28H37N8O19P3)nH2O
chebi:124271				N-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	SQBTVDLOUYEYHC-LJKQEARRSA-N	InChI=1S/C28H31FN4O6S/c1-18-15-33(19(2)17-34)28(36)24-14-22(31-27(35)20-10-12-30-13-11-20)6-9-25(24)39-26(18)16-32(3)40(37,38)23-7-4-21(29)5-8-23/h4-14,18-19,26,34H,15-17H2,1-3H3,(H,31,35)/t18-,19-,26-/m1/s1	C28H31FN4O6S	570.634		chebi:35358		lincs	LSM-35713;	;formula	C28H31FN4O6S
chebi:48793		chebi:48792	chebi:30673		1'-(dimethylcarbamoyl)ferrocene-1-carboxylic acid		1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE	C14H15FeNO3	InChI=1S/C8H10NO.C6H5O2.Fe/c1-9(2)8(10)7-5-3-4-6-7;7-6(8)5-3-1-2-4-5;/h3-6H,1-2H3;1-4H,(H,7,8);	301.11884	1'-(dimethylcarbamoyl)ferrocene-1-carboxylic acid	[(1,2,3,4,5-eta)-1-carboxycyclopentadienyl][(1,2,3,4,5-eta)-1-(dimethylcarbamoyl)cyclopentadienyl]iron	1-carboxy-1'-[(dimethylamino)carbonyl]ferrocene	QUKRDAUIFVLNSE-UHFFFAOYSA-N	CN(C)C(=O)C12C3C4C5C1[Fe]23451234C5C1C2C3(C45)C(O)=O				pdb	1A3L;	;pdbechem	CFC;	;pmid	9506943;	;formula	301.11884	C14H15FeNO3
chebi:30303				diantimony		diantimony	WUOBERCRSABHOT-UHFFFAOYSA-N	[Sb]#[Sb]	243.52000	Sb2	Sb#Sb	InChI=1S/2Sb				gmelin	1519508;	;formula	Sb2
chebi:97482				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		589.991	QUFPSNAFNYGAMM-RESCMLIYSA-N	C29H27ClF3N3O5	InChI=1S/C29H27ClF3N3O5/c30-18-5-1-16(2-6-18)14-34-26(38)13-21-12-23-22-11-20(9-10-24(22)41-27(23)25(15-37)40-21)36-28(39)35-19-7-3-17(4-8-19)29(31,32)33/h1-11,21,23,25,27,37H,12-15H2,(H,34,38)(H2,35,36,39)/t21-,23-,25+,27+/m1/s1	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC=C(C=C5)Cl				lincs	LSM-8861;	;formula	C29H27ClF3N3O5
chebi:65537				(R)-7-butyl-6,8-dihydroxy-3-[(3E)-pent-3-en-1-yl]-3,4-dihydroisochromen-1-one		InChI=1S/C18H24O4/c1-3-5-7-8-13-10-12-11-15(19)14(9-6-4-2)17(20)16(12)18(21)22-13/h3,5,11,13,19-20H,4,6-10H2,1-2H3/b5-3+/t13-/m1/s1	C18H24O4	(3R)-7-butyl-6,8-dihydroxy-3-[(3E)-pent-3-en-1-yl]-3,4-dihydro-1H-isochromen-1-one	304.38080	CCCCc1c(O)cc2C[C@@H](CC\\C=C\\C)OC(=O)c2c1O	7-butyl-6,8-dihydroxy-3(R)-pent-11-enylisochroman-1-one	RNIKQZXKWIZFHL-MASHWEEQSA-N				pmid	12762815;	;formula	C18H24O4;	;reaxys	9582012
chebi:100423				N-[(2R,4aR,12aR)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NCC5CCCCC5	InChI=1S/C29H41N3O6/c1-32-24-9-8-22(16-27(33)30-17-19-5-3-2-4-6-19)38-26(24)18-37-25-10-7-21(15-23(25)29(32)35)31-28(34)20-11-13-36-14-12-20/h7,10,15,19-20,22,24,26H,2-6,8-9,11-14,16-18H2,1H3,(H,30,33)(H,31,34)/t22-,24-,26+/m1/s1	JZXYXAGICCVVHG-NOOIUNMQSA-N	C29H41N3O6	527.653				lincs	LSM-11798;	;formula	C29H41N3O6
chebi:88383				1-(Methylthio)-propane		ZOASGOXWEHUTKZ-UHFFFAOYSA-N	InChI=1S/C4H10S/c1-3-4-5-2/h3-4H2,1-2H3	CCCSC	C4H10S	90.188	1-(methylsulfanyl)propane	1-(methylthio)-Propane		chebi:22327		hmdb	HMDB61871;	;pmid	17314143	23870484	17655323	17444631	24421258	21226474	6541622	18366159	20065117;	;formula	C4H10S
chebi:106845				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		561.735	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CNC	InChI=1S/C29H43N3O6S/c1-20-9-12-25(13-10-20)39(35,36)31-24-11-14-27-26(16-24)29(34)32(22(3)19-33)18-21(2)28(17-30-5)37-15-7-6-8-23(4)38-27/h9-14,16,21-23,28,30-31,33H,6-8,15,17-19H2,1-5H3/t21-,22+,23+,28+/m0/s1	C29H43N3O6S	SKZBTEBCBLPBIZ-TUEWKVEFSA-N		chebi:24995		lincs	LSM-18200;	;formula	C29H43N3O6S
chebi:122704				1-(3,5-dichlorophenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H30Cl2N4O4	509.426	InChI=1S/C24H30Cl2N4O4/c1-14-11-27-15(2)13-34-21-10-18(5-6-20(21)23(31)30(3)12-22(14)33-4)28-24(32)29-19-8-16(25)7-17(26)9-19/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15+,22+/m1/s1	WLELUPNUISGFRW-GTQRCTGISA-N	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-34147;	;formula	C24H30Cl2N4O4
chebi:11022				(S)-4-amino-5-oxopentanoate		130.12196	MPUUQNGXJSEWTF-BYPYZUCNSA-M	[H]C(=O)[C@@H](N)CCC([O-])=O	C5H8NO3	(4S)-4-amino-5-oxopentanoate	InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/p-1/t4-/m0/s1		chebi:71666	chebi:35757		formula	C5H8NO3
chebi:64819				[(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA		CC1=CC(=O)O[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)C1(C)C	947.73500	C31H48N7O19P3S	QVDBPCIECHFDHZ-GBKDGTAPSA-N	[(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-coenzyme A	InChI=1S/C31H48N7O19P3S/c1-16-10-20(40)55-18(31(16,4)5)11-21(41)61-9-8-33-19(39)6-7-34-28(44)25(43)30(2,3)13-53-60(50,51)57-59(48,49)52-12-17-24(56-58(45,46)47)23(42)29(54-17)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17-18,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,39)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17-,18-,23-,24-,25+,29-/m1/s1		chebi:17984		pmid	22267661;	;formula	C31H48N7O19P3S
chebi:33137				imidazolidine		InChI=1S/C3H8N2/c1-2-5-3-4-1/h4-5H,1-3H2	C3H8N2	C1CNCN1	WRYCSMQKUKOKBP-UHFFFAOYSA-N	imidazolidine	72.10910				cas	504-74-5;	;beilstein	102462;	;formula	C3H8N2
chebi:72718				N-dodecanoylsphingosine 1-phosphate		N-(dodecanoyl)sphing-4-enine-1-phosphate	(2S,3R,4E)-2-(dodecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate	N-lauroylsphing-4-enine-1-phosphate	C30H60NO6P	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCCCCCCCC	InChI=1S/C30H60NO6P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(32)28(27-37-38(34,35)36)31-30(33)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32H,3-22,24,26-27H2,1-2H3,(H,31,33)(H2,34,35,36)/b25-23+/t28-,29+/m0/s1	N-lauroylsphingosine 1-phosphate	561.77430	KXEMZGPJXBKYJP-VARSQMIESA-N	N-dodecanoylsphing-4-enine-1-phosphate	N-lauroylceramide-1-phosphate	CerP(d18:1/12:0)		chebi:16197		hmdb	HMDB10699;	;pmid	23078175;	;formula	C30H60NO6P;	;lipid_maps_instance	LMSP02050001
chebi:119023				3-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]benzamide		C20H27FN4O3	QKYXERGZTDIPLJ-JENIJYKNSA-N	390.453	InChI=1S/C20H27FN4O3/c1-13(2)18-11-25(24-23-18)9-8-16-6-7-17(19(12-26)28-16)22-20(27)14-4-3-5-15(21)10-14/h3-5,10-11,13,16-17,19,26H,6-9,12H2,1-2H3,(H,22,27)/t16-,17-,19+/m0/s1	CC(C)C1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F				lincs	LSM-30472;	;formula	C20H27FN4O3
chebi:80890				Picrasin B		C21H28O6	COC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@H](O)C(=O)[C@]4(C)[C@@H](C1=O)[C@]23C	InChI=1S/C21H28O6/c1-9-6-13(22)19(25)21(4)11(9)7-14-20(3)12(8-15(23)27-14)10(2)17(26-5)16(24)18(20)21/h9,11-14,18,22H,6-8H2,1-5H3/t9-,11+,12+,13+,14-,18+,20-,21+/m1/s1	GESOKLRVLMVNMO-WCAPFRRUSA-N	Nigakilactone I	376.44340				cas	26121-56-2;	;kegg	C17050;	;formula	C21H28O6
chebi:104105				4-amino-N-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide		464.289	VJTIFSGFGLTUDR-UHFFFAOYSA-N	C1=CC=C(C(=C1)COC2=C(C=C(C=C2)Br)CNCCNC(=O)C3=NON=C3N)F	C19H19BrFN5O3	InChI=1S/C19H19BrFN5O3/c20-14-5-6-16(28-11-12-3-1-2-4-15(12)21)13(9-14)10-23-7-8-24-19(27)17-18(22)26-29-25-17/h1-6,9,23H,7-8,10-11H2,(H2,22,26)(H,24,27)				lincs	LSM-15463;	;formula	C19H19BrFN5O3
chebi:92280				3-(3,8-dinitro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-1-propanamine		CN(C)CCCN1C2=C(CCC3=C1C=CC(=C3)[N+](=O)[O-])C=C(C=C2)[N+](=O)[O-]	MKXUVDRBPODBNG-UHFFFAOYSA-N	InChI=1S/C19H22N4O4/c1-20(2)10-3-11-21-18-8-6-16(22(24)25)12-14(18)4-5-15-13-17(23(26)27)7-9-19(15)21/h6-9,12-13H,3-5,10-11H2,1-2H3	C19H22N4O4	370.403				lincs	LSM-2336;	;formula	C19H22N4O4
chebi:7586				nitro blue tetrazolium(2+)		746.72960	COc1cc(ccc1-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1	JPXMTWWFLBLUCD-UHFFFAOYSA-N	InChI=1S/C40H30N10O6/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54/h3-26H,1-2H3/q+2	C40H30N10O6	3,3'-(3,3'-dimethoxybiphenyl-4,4'-diyl)bis[2-(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium]				beilstein	3901982	4121666;	;formula	C40H30N10O6
chebi:119827				1-(1,3-benzothiazol-2-yl)-3-propylurea		InChI=1S/C11H13N3OS/c1-2-7-12-10(15)14-11-13-8-5-3-4-6-9(8)16-11/h3-6H,2,7H2,1H3,(H2,12,13,14,15)	XYONTECNGQBAIV-UHFFFAOYSA-N	CCCNC(=O)NC1=NC2=CC=CC=C2S1	C11H13N3OS	235.307				lincs	LSM-31271;	;formula	C11H13N3OS
chebi:102592				1-[(5S,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C	InChI=1S/C26H33FN4O5/c1-16-13-31(18(3)32)17(2)15-36-23-12-21(29-26(34)28-20-8-6-7-19(27)11-20)9-10-22(23)25(33)30(4)14-24(16)35-5/h6-12,16-17,24H,13-15H2,1-5H3,(H2,28,29,34)/t16-,17-,24-/m1/s1	MGTDWSJKTZULMI-HOZJOUCCSA-N	C26H33FN4O5	500.563		chebi:24995		lincs	LSM-13939;	;formula	C26H33FN4O5
chebi:129983				[(1R)-1'-ethylsulfonyl-7-methoxy-2-[(1-methyl-4-imidazolyl)sulfonyl]-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		C21H27N5O6S2	CCS(=O)(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)S(=O)(=O)C5=CN(C=N5)C	JUNBOAZEJBWYHM-KRWDZBQOSA-N	InChI=1S/C21H27N5O6S2/c1-4-33(28,29)25-10-21(11-25)12-26(34(30,31)18-8-24(2)13-22-18)17(9-27)20-19(21)15-6-5-14(32-3)7-16(15)23-20/h5-8,13,17,23,27H,4,9-12H2,1-3H3/t17-/m0/s1	509.602				lincs	LSM-41534;	;formula	C21H27N5O6S2
chebi:16697		chebi:24788	chebi:14436	chebi:5891		indan-1-ol		1-indanol	1-hydroxyhydrindene	InChI=1S/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2	YIAPLDFPUUJILH-UHFFFAOYSA-N	C9H10O	134.17510	OC1CCc2ccccc12	Indan-1-ol	2,3-dihydro-1H-inden-1-ol		chebi:30879		beilstein	2042960;	;cas	6351-10-6;	;kegg	C01710;	;gmelin	131005;	;formula	C9H10O
chebi:125348				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(1-piperidinyl)ethanone		InChI=1S/C29H38N2O5/c32-23-19-31(18-22-9-11-25(12-10-22)35-24-7-3-1-4-8-24)27-14-13-26(36-28(27)21-34-20-23)17-29(33)30-15-5-2-6-16-30/h1,3-4,7-12,23,26-28,32H,2,5-6,13-21H2/t23-,26+,27+,28-/m1/s1	AJJNFICSFRNOLM-HBMTYJCASA-N	494.624	C29H38N2O5	C1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3CC4=CC=C(C=C4)OC5=CC=CC=C5)O		chebi:35618		lincs	LSM-36820;	;formula	C29H38N2O5
chebi:8695				quercetagetin		Oc1ccc(cc1O)-c1oc2cc(O)c(O)c(O)c2c(=O)c1O	3,3',4',5,6,7-hexahydroxyflavone	ZVOLCUVKHLEPEV-UHFFFAOYSA-N	C15H10O8	InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H	6-Hydroxyquercetin	2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-chromen-4-one	318.23510	2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4-benzopyrone	Quercetagetin		chebi:28802		wikipedia	Quercetagetin;	;pdbechem	MYU;	;kegg	C10122;	;formula	C15H10O8;	;lipid_maps_instance	LMPK12112983;	;cas	90-18-6;	;patent	KR20120035741;	;pmid	20685402	23142567	23000494	22223143;	;knapsack	C00004677;	;reaxys	332041
chebi:126363				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		OANCONKVZGQSHB-GLPSKGHJSA-N	C35H46N4O5	602.765	InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27-,33-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4		chebi:24995		lincs	LSM-37928;	;formula	C35H46N4O5
chebi:35251				dTDP-mannose		C16H26N2O16P2	thymidine 5'-(3-mannopyranosyl dihydrogen diphosphate)				formula	C16H26N2O16P2
chebi:84611				7-deaza-8-chloro-cAMP		7-deaza-8-chloro-3',5'-cyclic AMP	7-deaza-8-chloroadenosine cyclic 3',5'-phosphate	362.66300	Nc1ncnc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Cl)cc12	8-Cl-7-CH-cAMP	OXPRCSNQDJNURK-IOSLPCCCSA-N	(4aR,6R,7R,7aS)-6-(4-amino-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,7-dihydroxytetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one	C11H12ClN4O6P	InChI=1S/C11H12ClN4O6P/c12-6-1-4-9(13)14-3-15-10(4)16(6)11-7(17)8-5(21-11)2-20-23(18,19)22-8/h1,3,5,7-8,11,17H,2H2,(H,18,19)(H2,13,14,15)/t5-,7-,8-,11-/m1/s1		chebi:18375		formula	C11H12ClN4O6P
chebi:94315				3,3-dimethyl-6-[[(5-methyl-3-phenyl-4-isoxazolyl)-oxomethyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		UWYHMGVUTGAWSP-UHFFFAOYSA-N	InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)	C19H19N3O5S	401.438	CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O		chebi:17334		lincs	LSM-4952;	;formula	C19H19N3O5S
chebi:126021				[(1S)-7-methoxy-2-(4-methylphenyl)sulfonyl-1'-(2-thiazolylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		CC1=CC=C(C=C1)S(=O)(=O)N2CC3(CCN(CC3)CC4=NC=CS4)C5=C([C@H]2CO)NC6=C5C=CC(=C6)OC	InChI=1S/C28H32N4O4S2/c1-19-3-6-21(7-4-19)38(34,35)32-18-28(9-12-31(13-10-28)16-25-29-11-14-37-25)26-22-8-5-20(36-2)15-23(22)30-27(26)24(32)17-33/h3-8,11,14-15,24,30,33H,9-10,12-13,16-18H2,1-2H3/t24-/m1/s1	552.711	C28H32N4O4S2	HHICFGIPIZLVAV-XMMPIXPASA-N				lincs	LSM-37588;	;formula	C28H32N4O4S2
chebi:69242				Pyridinopyrone A		4-methoxy-6-[(1E,3E,5E,7E)-5-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one	321.371	C=1N=CC(/C=C/C=C(/C=C/C=C/C=2OC(C=C(C2)OC)=O)\\C)=CC1	DRMNBCGDVZVONI-KSRFAKHSSA-N	InChI=1S/C20H19NO3/c1-16(8-5-9-17-10-6-12-21-15-17)7-3-4-11-18-13-19(23-2)14-20(22)24-18/h3-15H,1-2H3/b7-3+,9-5+,11-4+,16-8+	C20H19NO3		chebi:75885		pmid	21751787;	;formula	C20H19NO3
chebi:49415		chebi:49413	chebi:23338		cobalt(3+)		cobalt(3+) ion	Co3+	InChI=1S/Co/q+3	cobalt, ion (Co3+)	58.93320	cobalt(III) cation	JAWGVVJVYSANRY-UHFFFAOYSA-N	cobaltic ion	Co	Co(3+)	cobalt(3+)	COBALT (III) ION	[Co+3]		chebi:23336		cas	22541-63-5;	;pdbechem	3CO;	;gmelin	15995;	;formula	58.93320	Co
chebi:132939				ethylmalonate(2-)		InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)/p-2	130.099	[O-]C(C(C(=O)[O-])CC)=O	ethylpropanedioate	UKFXDFUAPNAMPJ-UHFFFAOYSA-L	C5H6O4		chebi:28965	chebi:132938		reaxys	3904851;	;formula	C5H6O4
chebi:131995				N-(4-\{[2-(pyridin-3-yl)piperidin-1-yl]sulfonyl\}phenyl)acetamide		InChI=1S/C18H21N3O3S/c1-14(22)20-16-7-9-17(10-8-16)25(23,24)21-12-3-2-6-18(21)15-5-4-11-19-13-15/h4-5,7-11,13,18H,2-3,6,12H2,1H3,(H,20,22)	RIKLLPBLRCPXRV-UHFFFAOYSA-N	359.444	C=1(C=NC=CC1)C2CCCCN2S(=O)(=O)C3=CC=C(C=C3)NC(=O)C	N-{4-[2-(pyridin-3-yl)piperidine-1-sulfonyl]phenyl}acetamide	N-(4-{[2-(pyridin-3-yl)piperidin-1-yl]sulfonyl}phenyl)acetamide	C18H21N3O3S		chebi:35358	chebi:37622		pmid	26442911;	;formula	C18H21N3O3S
chebi:17750		chebi:13895	chebi:15264	chebi:22858	chebi:27128	chebi:24370	chebi:3073		glycine betaine		(trimethylammonio)acetate	2-N,N,N-trimethylammonio acetate	betaine	N,N,N-Trimethylglycine	Trimethylaminoacetate	trimethylglycocoll	Trimethylammonioacetate	117.14638	C[N+](C)(C)CC([O-])=O	C5H11NO2	abromine	KWIUHFFTVRNATP-UHFFFAOYSA-N	(trimethylammoniumyl)acetate	trimethylglycine	1-carboxy-N,N,N-trimethylmethanaminium inner salt	acidol	Glycine betaine	Betaine	N,N,N-trimethylammonioacetate	Bet	InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3				wikipedia	Trimethylglycine;	;pdbechem	BET;	;kegg	D07523	C00719;	;formula	C5H11NO2;	;cas	107-43-7;	;metacyc	BETAINE;	;ymdb	YMDB01516;	;pmid	20642826	16197300	22770225	20346934	20446114	18326594;	;beilstein	3537113;	;hmdb	HMDB00043;	;knapsack	C00007291;	;gmelin	26434;	;reaxys	3537113
chebi:130713				N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-2-azetidinyl]methyl]-N-methylmethanesulfonamide		InChI=1S/C19H25N3O3S/c1-21(26(2,24)25)13-17-19(15-8-4-3-5-9-15)18(14-23)22(17)12-16-10-6-7-11-20-16/h3-11,17-19,23H,12-14H2,1-2H3/t17-,18-,19+/m0/s1	375.487	C19H25N3O3S	RQHYYUNNBVLCKA-GBESFXJTSA-N	CN(C[C@H]1[C@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=CC=C3)S(=O)(=O)C				lincs	LSM-42262;	;formula	C19H25N3O3S
chebi:122435				4-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		413.443	C22H24FN3O4	C1=C[C@@H]([C@@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F	InChI=1S/C22H24FN3O4/c23-17-3-1-16(2-4-17)22(29)26-19-6-5-18(30-20(19)14-27)13-21(28)25-12-9-15-7-10-24-11-8-15/h1-8,10-11,18-20,27H,9,12-14H2,(H,25,28)(H,26,29)/t18-,19+,20+/m1/s1	PELUPFPZEXCELD-AABGKKOBSA-N				lincs	LSM-33878;	;formula	C22H24FN3O4
chebi:122204				3-[3-[[(2-hydroxy-1-oxo-2,2-diphenylethyl)hydrazinylidene]methyl]-2,5-dimethyl-1-pyrrolyl]benzoic acid		InChI=1S/C28H25N3O4/c1-19-16-22(20(2)31(19)25-15-9-10-21(17-25)26(32)33)18-29-30-27(34)28(35,23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-18,35H,1-2H3,(H,30,34)(H,32,33)	HAULLHNCCZHJRI-UHFFFAOYSA-N	CC1=CC(=C(N1C2=CC=CC(=C2)C(=O)O)C)C=NNC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O	C28H25N3O4	467.517				lincs	LSM-33647;	;formula	C28H25N3O4
chebi:35267		chebi:26470	chebi:8693		quaternary ammonium ion		quaternary ammonium	[*][N+]([*])([*])[*]	quaternary ammonium ion	quaternary ammonium ions	14.00670	Quaternary amine	NR4				kegg	C06703;	;formula	NR4
chebi:24267				gluconolactone		gluconolactones		chebi:22302		formula	
chebi:119451				LSM-30900		InChI=1S/C33H39N3O5S/c1-22-11-10-13-26(17-22)42(39,40)34(4)19-30-23(2)18-36(24(3)20-37)33(38)32-31(27-14-7-6-12-25(27)21-41-30)28-15-8-9-16-29(28)35(32)5/h6-17,23-24,30,37H,18-21H2,1-5H3/t23-,24+,30+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C)C5=CC=CC=C5N2C)[C@@H](C)CO	589.747	C33H39N3O5S	IDJKSNHJPUPXKA-QEGDFHJFSA-N		chebi:46867		lincs	LSM-30900;	;formula	C33H39N3O5S
chebi:83751				N-acylhexadecasphinganine-1-phosphoethanolamine		N-acylhexadecadihydrosphingosine-1-phosphoethanolamine	C19H40N2O6PR	423.50450	CCCCCCCCCCCCC[C@@H](O)[C@H](COP(O)(=O)OCCN)NC([*])=O	N-acyl C16-sphinganine-1-phosphoethanolamine		chebi:73204		formula	C19H40N2O6PR
chebi:77603				(3S,5R)-fluvastatin sodium		(-)-fluvastatin sodium	C24H25FNNaO4	ZGGHKIMDNBDHJB-RPQBTBOMSA-M	433.44780	(3S,5R)-(-)-fluvastatin sodium	(-)-(3S,5R)-fluvastatin sodium	[Na+].CC(C)n1c(\\C=C\\[C@H](O)C[C@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12	InChI=1S/C24H26FNO4.Na/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30;/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30);/q;+1/p-1/b12-11+;/t18-,19-;/m0./s1	sodium (3S,5R,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate				reaxys	6630710;	;formula	C24H25FNNaO4
chebi:86145				(7alpha,22R)-dihydroxycholesterol		418.65230	(3beta,7alpha,22R)-cholest-5-ene-3,7,22-triol	C27H46O3	ULLWYOKOOHAYDJ-SDLILUQASA-N	Cholest-5-ene-3,7,22-triol	CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	7alpha,22R-dihydroxycholesterol	cholest-5-ene-3beta,7alpha,22R-triol	(22R,7alpha)-dihydroxycholesterol	InChI=1S/C27H46O3/c1-16(2)6-9-23(29)17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19-,20+,21-,22-,23+,24+,25-,26-,27+/m0/s1				cas	104786-66-5;	;reaxys	5300002;	;formula	C27H46O3
chebi:127464				1-[(2S,3S)-6-[1,3-benzodioxol-5-yl(oxo)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone		408.448	InChI=1S/C23H24N2O5/c1-2-20(27)25-17(11-26)21(15-6-4-3-5-7-15)23(25)12-24(13-23)22(28)16-8-9-18-19(10-16)30-14-29-18/h3-10,17,21,26H,2,11-14H2,1H3/t17-,21+/m1/s1	CCC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=CC=C5)CO	C23H24N2O5	YZMFRQRKQKYJAB-UTKZUKDTSA-N				lincs	LSM-39022;	;formula	C23H24N2O5
chebi:78035				12(S)-HPETE methyl ester		(5Z,8Z,10E,12S,14Z)-hydroperoxyeicosatetraenoate methyl ester	InChI=1S/C21H34O4/c1-3-4-5-6-11-14-17-20(25-23)18-15-12-9-7-8-10-13-16-19-21(22)24-2/h8-12,14-15,18,20,23H,3-7,13,16-17,19H2,1-2H3/b10-8-,12-9-,14-11-,18-15+/t20-/m0/s1	350.49230	methyl (5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate	CCCCC\\C=C/C[C@H](OO)\\C=C\\C=C/C\\C=C/CCCC(=O)OC	C21H34O4	BCEKIAHCCATNGN-NTDAYINTSA-N	methyl (5Z,8Z,10E,12S,14Z)-hydroperoxyicosatetraenoate		chebi:61051	chebi:4986		formula	C21H34O4
chebi:41822				2',3'-didehydro-3'-deoxythymidine 5'-diphosphate		384.17316	C10H14N2O10P2	[(2S,5R)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2,5-dihydrofuran-2-yl]methyl trihydrogen diphosphate		chebi:37037		pdbechem	D4D;	;formula	C10H14N2O10P2
chebi:67483				lansiolic acid		VEQOUQWWEZDGIO-PIGJLUHJSA-N	CC(=C)[C@@H]1CC=C(C)[C@H](CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@]1(C)CCC(O)=O	456.70030	C30H48O3	InChI=1S/C30H48O3/c1-19(2)22-11-9-20(3)23(29(22,7)18-16-27(32)33)12-13-24-21(4)10-14-25-28(5,6)26(31)15-17-30(24,25)8/h9,22-26,31H,1,4,10-18H2,2-3,5-8H3,(H,32,33)/t22-,23-,24-,25-,26-,29-,30+/m0/s1	3-[(1S,2S,6S)-2-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid		chebi:35868		reaxys	4723365;	;formula	C30H48O3;	;pmid	21401117
chebi:107561				1-[4-[[oxo-(7-oxo-4H-isothiazolo[4,3-d]pyrimidin-3-yl)methyl]amino]phenyl]-3-piperidinecarboxylic acid ethyl ester		InChI=1S/C20H21N5O4S/c1-2-29-20(28)12-4-3-9-25(10-12)14-7-5-13(6-8-14)23-19(27)17-15-16(24-30-17)18(26)22-11-21-15/h5-8,11-12H,2-4,9-10H2,1H3,(H,23,27)(H,21,22,26)	C20H21N5O4S	CCOC(=O)C1CCCN(C1)C2=CC=C(C=C2)NC(=O)C3=C4C(=NS3)C(=O)N=CN4	427.479	YCRRQQUNXHMDLQ-UHFFFAOYSA-N				lincs	LSM-18917;	;formula	C20H21N5O4S
chebi:8035				Peucenidin		InChI=1S/C21H22O7/c1-11(2)10-16(24)28-21(4,5)20-19(25-12(3)22)17-14(26-20)8-6-13-7-9-15(23)27-18(13)17/h6-10,19-20H,1-5H3/t19-,20+/m1/s1	YTLKDGZSNPIHNO-UXHICEINSA-N	CC(=O)O[C@H]1[C@H](Oc2ccc3ccc(=O)oc3c12)C(C)(C)OC(=O)C=C(C)C	Peucenidin	386.396	C21H22O7				cas	33044-93-8;	;kegg	C09284;	;knapsack	C00002492;	;formula	C21H22O7
chebi:128294				(4S,7S)-4-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		CC(C)C[C@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2	386.489	XBRFMSFVCPUMGC-MSOLQXFVSA-N	C21H30N4O3	InChI=1S/C21H30N4O3/c1-15(2)10-18-13-28-14-19-12-25(24-23-19)9-8-17(21(26)22-18)11-16-4-6-20(27-3)7-5-16/h4-7,12,15,17-18H,8-11,13-14H2,1-3H3,(H,22,26)/t17-,18+/m1/s1		chebi:24995		lincs	LSM-39849;	;formula	C21H30N4O3
chebi:125865				(6S,7S,8S)-8-(hydroxymethyl)-7-[4-(4-methoxyphenyl)phenyl]-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C27H27N3O4	457.522	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CC=CC=N5	InChI=1S/C27H27N3O4/c1-34-22-11-9-19(10-12-22)18-5-7-20(8-6-18)27-23-15-29(16-26(33)30(23)24(27)17-31)25(32)14-21-4-2-3-13-28-21/h2-13,23-24,27,31H,14-17H2,1H3/t23-,24-,27+/m1/s1	DFATUARXDJAGGJ-OASJLCFRSA-N				lincs	LSM-37432;	;formula	C27H27N3O4
chebi:68687				5-phosphonato-alpha-D-ribose cyclic-1,2-phosphate(3-)		5-phosphonato-alpha-D-ribose cyclic-1,2-phosphate	289.05060	C5H7O10P2	alpha-D-ribose 1,2-cyclic phosphate 5-phosphate	alpha-D-ribose 1,2-cyclic phosphate 5-phosphate(3-)	OXGUIUWFXGIWNM-TXICZTDVSA-K	InChI=1S/C5H10O10P2/c6-3-2(1-12-16(7,8)9)13-5-4(3)14-17(10,11)15-5/h2-6H,1H2,(H,10,11)(H2,7,8,9)/p-3/t2-,3-,4-,5-/m1/s1	O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]2OP([O-])(=O)O[C@H]12				pmid	22089136;	;reaxys	21910933;	;formula	C5H7O10P2;	;metacyc	CPD0-2463
chebi:91564				2-(3-chloro-N-(2-chloro-1-oxoethyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide		449.371	WZPVBLAQLFFXTN-UHFFFAOYSA-N	C23H26Cl2N2O3	COC1=CC=C(C=C1)C(C(=O)NC2CCCCC2)N(C3=CC(=CC=C3)Cl)C(=O)CCl	InChI=1S/C23H26Cl2N2O3/c1-30-20-12-10-16(11-13-20)22(23(29)26-18-7-3-2-4-8-18)27(21(28)15-24)19-9-5-6-17(25)14-19/h5-6,9-14,18,22H,2-4,7-8,15H2,1H3,(H,26,29)				lincs	LSM-1362;	;formula	C23H26Cl2N2O3
chebi:63				(+-)-5-Deoxykievitone		340.371	InChI=1S/C20H20O5/c1-11(2)3-5-14-17(22)8-7-15-19(24)16(10-25-20(14)15)13-6-4-12(21)9-18(13)23/h3-4,6-9,16,21-23H,5,10H2,1-2H3	C20H20O5	(+-)-5-Deoxykievitone	CC(C)=CCc1c(O)ccc2C(=O)C(COc12)c1ccc(O)cc1O	JIJYZALGIIQXKE-UHFFFAOYSA-N		chebi:38741		cas	74161-24-3;	;kegg	C10418;	;knapsack	C00002523;	;formula	C20H20O5
chebi:30492				dioxidaniumyl		[HOOH](.+)	dioxidaniumyl	34.01468	H2O2	HOOH+	HOOH(.+)	bis(hydridooxygen)(O--O)(.1+)	InChI=1S/H2O2/c1-2/h1-2H/q+1	O[OH+]	QLOMDXCKVWDSAC-UHFFFAOYSA-N				cas	60593-56-8;	;gmelin	1244811	1244812	873352;	;formula	H2O2
chebi:94552				1-(2-methoxyethyl)-2-methyl-3-(2-pyrazinylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione		OTSOOHRUMBRSHZ-UHFFFAOYSA-N	InChI=1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1	CC1=[N+](C2=C(N1CCOC)C(=O)C3=CC=CC=C3C2=O)CC4=NC=CN=C4	363.391	C20H19N4O3				lincs	LSM-5399;	;formula	C20H19N4O3
chebi:77418				beta-D-GlcpA-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->3)-beta-D-GlcpNAc		beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-beta--glucopyranose	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O	1155.96520	LFAUBHLTGUFQPC-MWOMZPMVSA-N	C42H65N3O34	beta-D-glucuronosyl-(1->3)-N-acetyl-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->3)-N-acetyl-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->3)-N-acetyl-D-glucosamine	(beta-D-glucopyranosyluronic acid)-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-2-acetamido-2-deoxy-beta--glucopyranose	beta-D-GlcA-(1->3)-beta-D-GlcNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-GlcNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-GlcNAc	InChI=1S/C42H65N3O34/c1-7(49)43-13-26(16(52)10(4-46)69-37(13)68)72-41-24(60)21(57)29(32(78-41)35(64)65)75-39-15(45-9(3)51)28(18(54)12(6-48)71-39)74-42-25(61)22(58)30(33(79-42)36(66)67)76-38-14(44-8(2)50)27(17(53)11(5-47)70-38)73-40-23(59)19(55)20(56)31(77-40)34(62)63/h10-33,37-42,46-48,52-61,68H,4-6H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)(H,62,63)(H,64,65)(H,66,67)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33+,37-,38+,39+,40-,41-,42-/m1/s1				reaxys	7071158;	;formula	C42H65N3O34;	;pmid	17056022	23848545
chebi:33034				tetranitrosylchromium		tetranitrosylchromium(0)	[Cr(NO)4]	tetranitrosylchromium	CrN4O4	O=N[Cr](N=O)(N=O)N=O	InChI=1S/Cr.4NO/c;4*1-2/q+4;4*-1	BJQMONNCDQRNIO-UHFFFAOYSA-N	172.02066				gmelin	26980;	;molbase	1731;	;formula	CrN4O4
chebi:111591				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-thiophenesulfonamide		InChI=1S/C27H31Cl2N3O5S2/c1-17-13-32(18(2)16-33)27(34)21-12-20(30-39(35,36)26-5-4-10-38-26)7-9-24(21)37-25(17)15-31(3)14-19-6-8-22(28)23(29)11-19/h4-12,17-18,25,30,33H,13-16H2,1-3H3/t17-,18-,25-/m0/s1	612.591	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CS3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	AATIEZKZMFDISZ-RPPIVITFSA-N	C27H31Cl2N3O5S2		chebi:35358		lincs	LSM-23005;	;formula	C27H31Cl2N3O5S2
chebi:31688				Ifenprodil tartrate		C21H28NO2.C4H5O6	Ifenprodil tartrate				cas	23210-58-4;	;kegg	D01445;	;formula	C21H28NO2.C4H5O6
chebi:68104				3-alpha-O-acetyl-alpha-boswellic acid		(3alpha)-3-Acetoxyolean-12-en-24-oic acid	C32H50O4	InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(5)23-10-9-21-22-19-27(2,3)15-16-28(22,4)17-18-30(21,6)31(23,7)14-11-24(29)32(25,8)26(34)35/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23+,24+,25+,28+,29+,30+,31+,32+/m0/s1	IAWGZKRQDHPFCZ-OBHGTAHRSA-N	[H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@@H](OC(C)=O)[C@](C)(C(O)=O)[C@]3([H])CC[C@@]12C	498.73700				pmid	21469696;	;formula	C32H50O4
chebi:52585				6-O-[alpha-D-mannosyl-(1->4)-beta-D-glucosaminyl]-1-phosphatidyl-1D-myo-inositol		6-O-[alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl]-1-O-phosphatidyl-1D-myo-inositol	C23H38NO22PR2	711.51510	N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(=O)OCC(COC([*])=O)OC([*])=O		chebi:52572		formula	C23H38NO22PR2
chebi:124377				N-[(2R,3R)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO	InChI=1S/C31H41FN4O5/c1-20-17-36(21(2)19-37)29(38)16-23-15-26(33-30(39)22-7-5-4-6-8-22)13-14-27(23)41-28(20)18-35(3)31(40)34-25-11-9-24(32)10-12-25/h9-15,20-22,28,37H,4-8,16-19H2,1-3H3,(H,33,39)(H,34,40)/t20-,21+,28+/m1/s1	C31H41FN4O5	568.681	KWOBPQGHYDHVIO-GGJMMHKRSA-N				lincs	LSM-35819;	;formula	C31H41FN4O5
chebi:93455				N-(5-methyl-3-isoxazolyl)-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]-3-indolyl]sulfonyl]acetamide		InChI=1S/C22H18F3N3O4S/c1-14-9-20(27-32-14)26-21(29)13-33(30,31)19-12-28(18-8-3-2-7-17(18)19)11-15-5-4-6-16(10-15)22(23,24)25/h2-10,12H,11,13H2,1H3,(H,26,27,29)	CC1=CC(=NO1)NC(=O)CS(=O)(=O)C2=CN(C3=CC=CC=C32)CC4=CC(=CC=C4)C(F)(F)F	477.458	C22H18F3N3O4S	XWEZRSCMBQVPCF-UHFFFAOYSA-N				lincs	LSM-3866;	;formula	C22H18F3N3O4S
chebi:45103				1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine		InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)	281.35576	CC1=CC=C(C=C1)C2=NN(C3=C2C(=NC=N3)N)C(C)(C)C	C16H19N5	ZVPDNRVYHLRXLX-UHFFFAOYSA-N	1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine	1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE				pdbechem	PP1;	;lincs	LSM-3047;	;formula	C16H19N5
chebi:80882				Ophiopogonin A		764.93910	C41H64O13	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1	KSIVGTKSVYIZEB-GDUJLLAZSA-N	InChI=1S/C41H64O13/c1-18-10-13-41(48-17-18)19(2)30-28(54-41)16-27-25-9-8-23-14-24(43)15-29(40(23,7)26(25)11-12-39(27,30)6)52-38-36(33(46)31(44)20(3)50-38)53-37-34(47)35(51-22(5)42)32(45)21(4)49-37/h8,18-21,24-38,43-47H,9-17H2,1-7H3/t18-,19+,20-,21+,24-,25-,26+,27+,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1				kegg	C17041;	;formula	C41H64O13
chebi:86147				(7Z,10Z)-hexadecadienoic acid		252.39230	7-cis,10-cis-hexadecadienoic acid	(Z,Z)-7,10-Hexadecadienoic acid	7Z,10Z-Hexadecadienoic acid	C16H28O2	(7Z,10Z)-hexadeca-7,10-dienoic acid	(Z,Z)-hexadeca-7,10-dienoic acid	C16:2n-6,9	WPJGPAAPSBVXNU-HZJYTTRNSA-N	InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7,9-10H,2-5,8,11-15H2,1H3,(H,17,18)/b7-6-,10-9-	CCCCC\\C=C/C\\C=C/CCCCCC(O)=O		chebi:77524		hmdb	HMDB00477;	;formula	C16H28O2;	;lipid_maps_instance	LMFA01030807;	;cas	28290-73-5;	;reaxys	2445510;	;metacyc	CPD-17290
chebi:82770				N(4)-aminopropylspermidine(4+)		206.36980	C10H30N4	CAARYRKDWMNHCB-UHFFFAOYSA-R	N,N-bis(3-azaniumylpropyl)butane-1,4-diaminium	N,N-bis(3-ammoniopropyl)butane-1,4-diaminium	[NH3+]CCCC[NH+](CCC[NH3+])CCC[NH3+]	InChI=1S/C10H26N4/c11-5-1-2-8-14(9-3-6-12)10-4-7-13/h1-13H2/p+4	N(4)-aminopropylspermidine				metacyc	CPD-16925;	;formula	C10H30N4;	;pmid	24610711
chebi:107924				2-thiophenecarboxylic acid [2-ethoxy-4-[(3-methyl-5-oxo-1-phenyl-4-pyrazolylidene)methyl]phenyl] ester		C24H20N2O4S	InChI=1S/C24H20N2O4S/c1-3-29-21-15-17(11-12-20(21)30-24(28)22-10-7-13-31-22)14-19-16(2)25-26(23(19)27)18-8-5-4-6-9-18/h4-15H,3H2,1-2H3	OTGWKWLVMHNKNV-UHFFFAOYSA-N	432.494	CCOC1=C(C=CC(=C1)C=C2C(=NN(C2=O)C3=CC=CC=C3)C)OC(=O)C4=CC=CS4		chebi:36054		lincs	LSM-19301;	;formula	C24H20N2O4S
chebi:88347				15(S)-HEPE		15S-HEPE	C20H30O3	InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1	318.451	C(\\CC)=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O	(5Z,8Z,11Z,13E,15S,17Z)-15-hydroxyicosapentaenoic acid	(5Z,8Z,11Z,13E,15S,17Z)-15-hydroxyicosa-5,8,11,13,17-pentaenoic acid	15S-hydroxy-5Z,8Z,11Z,13E,17Z-eicosapentaenoic acid	WLKCSMCLEKGITB-DBVSHIMFSA-N		chebi:72627		lipid_maps_instance	LMFA03070009;	;reaxys	26880603;	;formula	C20H30O3;	;pmid	26931457	21206090	19538551	15850718
chebi:110181				17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione		C21H28O3	CC(=O)C1CCC2C1(CCC3C2CC(=O)C4=CC(=O)CCC34C)C	InChI=1S/C21H28O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17H,4-9,11H2,1-3H3	328.446	LASCNIPXMJNRGS-UHFFFAOYSA-N				lincs	LSM-21620;	;formula	C21H28O3
chebi:76258				oxyphenbutazone		oxifenbutazona	p-Hydroxyphenylbutazone	CCCCC1C(=O)N(N(C1=O)c1ccc(O)cc1)c1ccccc1	1-(p-Hydroxyphenyl)-2-phenyl-4-butyl-3,5-pyrazolidinedione	oxyphenbutazone	4-Butyl-2-(4-hydroxyphenyl)-1-phenyl-3,5-dioxopyrazolidine	C19H20N2O3	Oxi-fenibutol	HFHZKZSRXITVMK-UHFFFAOYSA-N	Oxyphenylbutazone	4-Butyl-2-(p-hydroxyphenyl)-1-phenyl-3,5-pyrazolidinedione	p-Oxyphenylbutazone	InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3	4-Butyl-1-(p-hydroxyphenyl)-2-phenyl-3,5-pyrazolidinedione	1-Phenyl-2-(p-hydroxyphenyl)-3,5-dioxo-4-butylpyrazolidine	1-Phenyl-2-(p-hydroxyphenyl)-3,5-dioxo-4-n-butylpyrazolidine	Oxifenylbutazon	oxyphenbutazonum	Oxiphenbutazonum	4-Butyl-1-(4-hydroxyphenyl)-2-phenyl-3,5-pyrazolidinedione	3,5-Dioxo-1-phenyl-2-(p-hydroxyphenyl)-4-N-butylpyrazolidene	324.37370	Hydroxyphenylbutazon				wikipedia	Oxyphenbutazone;	;lincs	LSM-5029;	;kegg	D08324	C19494;	;formula	C19H20N2O3;	;patent	EP642336	US2008014272	WO2005107748;	;cas	129-20-4;	;drugbank	DB03585;	;pmid	6617711	380595	7309664	835859	501546	2862290	23983013	766157	14345781	6860567	18963985	23012453	20299217	7368966	21428758	546857	19161668	6894379	7001487	1222682	141661;	;reaxys	307474
chebi:104854				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C31H45N3O7S	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)42(5,38)39/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23+,24-,29-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C	XPIAMQJKSFNCJS-MVPDCNEZSA-N	603.772		chebi:24995		lincs	LSM-16217;	;formula	C31H45N3O7S
chebi:118319				2-[(2R,5R,6R)-5-[[(2-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(phenylmethyl)acetamide		InChI=1S/C22H26FN3O4/c23-17-8-4-5-9-18(17)25-22(29)26-19-11-10-16(30-20(19)14-27)12-21(28)24-13-15-6-2-1-3-7-15/h1-9,16,19-20,27H,10-14H2,(H,24,28)(H2,25,26,29)/t16-,19-,20+/m1/s1	SDPGYCOKVZGVFV-AHRSYUTCSA-N	C1C[C@H]([C@@H](O[C@H]1CC(=O)NCC2=CC=CC=C2)CO)NC(=O)NC3=CC=CC=C3F	415.459	C22H26FN3O4				lincs	LSM-29768;	;formula	C22H26FN3O4
chebi:69167				mauritine A		C32H41N5O5	[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\\C=C/c1ccc(O2)cc1	InChI=1S/C32H41N5O5/c1-20(2)27(35-29(38)21(3)36(4)5)32(41)37-18-16-26-28(37)31(40)34-25(19-23-9-7-6-8-10-23)30(39)33-17-15-22-11-13-24(42-26)14-12-22/h6-15,17,20-21,25-28H,16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/b17-15-/t21-,25-,26-,27-,28-/m0/s1	575.69840	OGCOHPMZUTVUAD-NHFZPNTRSA-N		chebi:23449		pmid	22148241;	;formula	C32H41N5O5
chebi:97241				N-[(2S,3R,6R)-6-(2-anilino-2-oxoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide		C18H24N2O4	332.395	C1C[C@H]([C@H](O[C@H]1CC(=O)NC2=CC=CC=C2)CO)NC(=O)C3CC3	SOYBDXBXTZOLGY-BZUAXINKSA-N	InChI=1S/C18H24N2O4/c21-11-16-15(20-18(23)12-6-7-12)9-8-14(24-16)10-17(22)19-13-4-2-1-3-5-13/h1-5,12,14-16,21H,6-11H2,(H,19,22)(H,20,23)/t14-,15-,16-/m1/s1				lincs	LSM-8620;	;formula	C18H24N2O4
chebi:60844		chebi:43073		(2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid		InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1	N[C@@H]1[C@@H](O)C=CC=C1C(O)=O	(2S,3S)-2-amino-2,3-dihydro-3-hydroxybenzoic acid	XBTXTLKLSHACSS-WDSKDSINSA-N	155.15130	(2S,3S)-TRANS-2,3-DIHYDRO-3-HYDROXYANTHRANILIC ACID	(5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid	C7H9NO3		chebi:60841		drugbank	DB02124;	;pdbechem	HHA;	;pmid	15449932	15545603	19053436;	;formula	C7H9NO3
chebi:34260				anthracen-2-amine		Nc1ccc2cc3ccccc3cc2c1	2-anthracenamine	InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2	193.24388	2-anthrylamine	2-Aminoanthracene	2-anthracylamine	C14H11N	2-Anthramine	anthracen-2-amine	YCSBALJAGZKWFF-UHFFFAOYSA-N	beta-aminoanthracene		chebi:47800		cas	613-13-8;	;beilstein	2209414;	;kegg	C14417;	;gmelin	1912207;	;formula	C14H11N
chebi:101352				LSM-12717		VHDWJFVGOVHSLC-SBZVUBOMSA-N	InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(26-14-8-9-15-27(26)35(32)4)25-13-7-6-12-24(25)21-42-29(22)19-34(3)43(39,40)30-17-11-10-16-28(30)41-5/h6-17,22-23,29,37H,18-21H2,1-5H3/t22-,23-,29+/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)C5=CC=CC=C5N2C)[C@@H](C)CO	C33H39N3O6S	605.747		chebi:46867		lincs	LSM-12717;	;formula	C33H39N3O6S
chebi:81253		chebi:88092		isolithocholic acid		beta-Lithocholanic acid	376.574	3-Epilithocholic acid	(3beta,5beta)-3-Hydroxycholan-24-oic acid	3beta-hydroxy-5beta-cholan-24-oic acid	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C	C24H40O3	(3beta,5beta)-3-hydroxycholan-24-oic acid	3beta-Hydroxy-5beta-cholan-24-oic acid	InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1	SMEROWZSTRWXGI-WFVDQZAMSA-N	3beta-lithocholic acid	beta-Lithocholic acid		chebi:36836	chebi:3098		kegg	C17658;	;hmdb	HMDB00713;	;formula	C24H40O3	376.574;	;lipid_maps_instance	LMST04010004;	;cas	1534-35-6;	;reaxys	3217758;	;pmid	1011939	3778926	18039809	2932163	3120571	10214695	24845039
chebi:129061				1-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		C38H48F3N5O7	743.814	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC	InChI=1S/C38H48F3N5O7/c1-24-21-46(25(2)23-47)35(48)32-20-30(43-36(49)42-28-11-9-27(10-12-28)38(39,40)41)15-18-33(32)53-26(3)8-6-7-19-52-34(24)22-45(4)37(50)44-29-13-16-31(51-5)17-14-29/h9-18,20,24-26,34,47H,6-8,19,21-23H2,1-5H3,(H,44,50)(H2,42,43,49)/t24-,25-,26+,34+/m0/s1	ACQXGQRETPVUSO-BEAGFIRGSA-N		chebi:24995		lincs	LSM-40613;	;formula	C38H48F3N5O7
chebi:91778				6,9-difluoro-11-hydroxy-17-(3-hydroxy-2-oxopropyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic acid S-(fluoromethyl) ester		RZXNVYCLMORIIB-UHFFFAOYSA-N	CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(CC(=O)CO)C(=O)SCF)C)O)F)C)F	500.573	C25H31F3O5S	InChI=1S/C25H31F3O5S/c1-13-6-16-17-8-19(27)18-7-14(30)4-5-22(18,2)25(17,28)20(32)10-23(16,3)24(13,9-15(31)11-29)21(33)34-12-26/h4-5,7,13,16-17,19-20,29,32H,6,8-12H2,1-3H3				lincs	LSM-1668;	;formula	C25H31F3O5S
chebi:16190		chebi:12788	chebi:10457	chebi:12799	chebi:23264		cis-cyclohexa-3,5-diene-1,2-diol		C6H8O2	YDRSQRPHLBEPTP-OLQVQODUSA-N	112.12652	rel-(1R,2S)-cyclohexa-3,5-diene-1,2-diol	cis-1,2-dihydrobenzene-1,2-diol	O[C@H]1C=CC=C[C@H]1O	cis-Cyclohexa-3,5-diene-1,2-diol	InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6+	cis-Benzeneglycol	cis-1,2-Dihydrobenzene-1,2-diol		chebi:18887		cas	17793-95-2;	;kegg	C04091;	;formula	C6H8O2;	;gmelin	200913;	;um-bbd_compid	c0143;	;beilstein	2205169;	;reaxys	2205169
chebi:128016				(1S,2aS,8bS)-1-(hydroxymethyl)-4-[(4-methoxyphenyl)-oxomethyl]-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		C23H27N3O4	409.479	ZFSASZLDLYDYGX-NJYVYQBISA-N	InChI=1S/C23H27N3O4/c1-14(2)24-23(29)26-19-12-25(22(28)15-8-10-16(30-3)11-9-15)18-7-5-4-6-17(18)21(19)20(26)13-27/h4-11,14,19-21,27H,12-13H2,1-3H3,(H,24,29)/t19-,20-,21+/m1/s1	CC(C)NC(=O)N1[C@@H]2CN(C3=CC=CC=C3[C@@H]2[C@H]1CO)C(=O)C4=CC=C(C=C4)OC				lincs	LSM-39572;	;formula	C23H27N3O4
chebi:112416				1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)-3-(3-pyridinylmethyl)thiourea		InChI=1S/C20H21N5OS/c26-19-16-11-15(23-20(27)22-13-14-5-4-9-21-12-14)7-8-17(16)24-18-6-2-1-3-10-25(18)19/h4-5,7-9,11-12H,1-3,6,10,13H2,(H2,22,23,27)	COVXQURWHYHDMN-UHFFFAOYSA-N	C20H21N5OS	C1CCC2=NC3=C(C=C(C=C3)NC(=S)NCC4=CN=CC=C4)C(=O)N2CC1	379.480				lincs	LSM-23828;	;formula	C20H21N5OS
chebi:60724				dipalmitoyl phosphatidylglycerol		1,2-Dipalmitoylphosphatidylglycerol	BIABMEZBCHDPBV-UHFFFAOYSA-N	Dipalmitoylphosphatidylglycerol	InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)	C16:0 PG	722.96990	1,2-Dipalmitoyl-Phosphatidyl-Glycerole	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC	C16:0 phosphatidylglycerol	3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-(hexadecanoyloxy)propyl hexadecanoate	C38H75O10P		chebi:17517		cas	4537-77-3;	;drugbank	DB02043;	;reaxys	2319228;	;formula	C38H75O10P;	;pmid	1694860
chebi:88121				(2R)-2-[(1R)-1-hydroxy-18-\{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl\}octadecyl]hexacosanoic acid		InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-30-34-38-42-50-56-62-68-76(78(80)81)77(79)69-63-57-51-43-39-35-31-27-29-33-37-41-47-53-59-65-73-71-75(73)67-61-55-49-45-44-48-54-60-66-74-70-72(74)64-58-52-46-40-36-32-28-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/t72?,73?,74?,75?,76-,77-/m1/s1	C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC	C78 alpha-mycolic acid (C52/C26)	1138.043	(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid	C78 alpha-mycolic acid (l=17, m=10, n=17, p=23)	C78H152O3	SGNXLXQTJMIGBW-VKIFZDACSA-N		chebi:24654	chebi:25438		formula	C78H152O3
chebi:62511				alpha-Neup5Ac-(2->6)-D-Galp		InChI=1S/C17H29NO14/c1-5(20)18-9-6(21)2-17(16(28)29,32-14(9)10(23)7(22)3-19)30-4-8-11(24)12(25)13(26)15(27)31-8/h6-15,19,21-27H,2-4H2,1H3,(H,18,20)(H,28,29)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15?,17+/m0/s1	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->6)-D-galactose	6-O-(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-D-galactopyranose	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-D-galactopyranose	alpha-Neu5Ac-(2->6)-D-Gal	C17H29NO14	471.41050	ZWJUGLBUMFWRAR-TXFPQSCTSA-N	alpha-D-N-acetylneuraminyl-(2->6)-D-galactose	NeuAcalpha2-6Gal	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO				pmid	6208947;	;formula	C17H29NO14;	;reaxys	1695303
chebi:130700				N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		PHMVYNHJMOYKRN-JLFWUPFSSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3CC3	585.700	InChI=1S/C30H46F3N3O5/c1-20-16-36(21(2)19-37)29(39)25-15-24(34-28(38)12-13-30(31,32)33)10-11-26(25)41-22(3)7-5-6-14-40-27(20)18-35(4)17-23-8-9-23/h10-11,15,20-23,27,37H,5-9,12-14,16-19H2,1-4H3,(H,34,38)/t20-,21+,22-,27+/m0/s1	C30H46F3N3O5		chebi:24995		lincs	LSM-42249;	;formula	C30H46F3N3O5
chebi:88232				epoxypheophorbide a(2-)		C35H34N4O6	606.669	C=12NC3(C(C4=NC(=CC=5NC=6C(=C7N=C(C1)[C@H]([C@@H]7CCC([O-])=O)C)[C-](C(C6C5C)=O)C(=O)OC)C(=C4C)CC)O3)C(=C2C)C=C	InChI=1S/C35H35N4O6/c1-8-18-15(4)29-33-35(45-33)20(9-2)16(5)23(39-35)12-21-14(3)19(10-11-25(40)41)30(36-21)27-28(34(43)44-7)32(42)26-17(6)22(37-31(26)27)13-24(18)38-29/h9,12-14,19,33,37,39H,2,8,10-11H2,1,3-7H3,(H,40,41)/q-1/p-1/b23-12-,24-13-,30-27-/t14-,19-,33?,35?/m0/s1	ZMTPZDVBGYNPLZ-YGOWEZGDSA-M	3-[(3S,4S)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3,4,20,21,23,25-hexahydro-11H-phorbin-21-id-3-yl]propanoate				metacyc	CPD-18666;	;formula	C35H34N4O6
chebi:207229				dihydroartemisinin		C15H24O5	[H][C@@]12CC[C@@]3(C)OO[C@]11[C@]([H])(OC(O)[C@H](C)[C@]1([H])CC[C@H]2C)O3	284.34810	BJDCWCLMFKKGEE-HVDUHBCDSA-N	InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12?,13-,14-,15-/m1/s1	1,5,9-trimethyl-(1R,4S,5R,8S,9R,10S,12R,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol(Dihydroartemisinin)	(3R,5aS,6R,8aS,9R,12R,12aR)-3,6,9-trimethyldecahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10-ol				beilstein	4185848;	;pmid	3669021	10893313;	;formula	C15H24O5
chebi:121432				3-(2-methoxyphenyl)-2-phenylbenzo[g]quinoxaline		C25H18N2O	362.424	InChI=1S/C25H18N2O/c1-28-23-14-8-7-13-20(23)25-24(17-9-3-2-4-10-17)26-21-15-18-11-5-6-12-19(18)16-22(21)27-25/h2-16H,1H3	COC1=CC=CC=C1C2=NC3=CC4=CC=CC=C4C=C3N=C2C5=CC=CC=C5	YIIAGWJDBLVRLW-UHFFFAOYSA-N				lincs	LSM-32875;	;formula	C25H18N2O
chebi:116135				1-(2-pyridin-4-yl-1-oxa-3,4-diazaspiro[4.6]undec-2-en-4-yl)ethanone		InChI=1S/C15H19N3O2/c1-12(19)18-15(8-4-2-3-5-9-15)20-14(17-18)13-6-10-16-11-7-13/h6-7,10-11H,2-5,8-9H2,1H3	273.331	C15H19N3O2	CC(=O)N1C2(CCCCCC2)OC(=N1)C3=CC=NC=C3	DACIUTKLQUZGRE-UHFFFAOYSA-N				lincs	LSM-27591;	;formula	C15H19N3O2
chebi:65020				beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-4-deoxy-beta-D-mannopyranose		OC[C@@H]1C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)O1	C18H32O15	MLCNLNHIQSQEBY-LALAKBDGSA-N	beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-4-deoxy-beta-D-mannopyranose	beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp4d	488.43770	InChI=1S/C18H32O15/c19-2-5-1-6(22)14(16(28)29-5)32-18-15(12(26)10(24)8(4-21)31-18)33-17-13(27)11(25)9(23)7(3-20)30-17/h5-28H,1-4H2/t5-,6-,7+,8+,9+,10+,11-,12-,13-,14-,15-,16+,17-,18-/m0/s1				pmid	22493450;	;formula	C18H32O15
chebi:66424				myrothenone A		InChI=1S/C8H9NO3/c1-2-8(12)4-6(9-5-10)3-7(8)11/h2-3,5,12H,1,4H2,(H,9,10)/t8-/m0/s1	N-[(4R)-4-ethenyl-4-hydroxy-3-oxocyclopent-1-en-1-yl]formamide	PGQRZOUYTNKEBE-QMMMGPOBSA-N	(5R)-5-ethenyl-3-formamido-5-hydroxy-2-cyclopenten-1-one	O[C@]1(CC(NC=O)=CC1=O)C=C	N-[(4R)-4-hydroxy-3-oxo-4-vinylcyclopent-1-en-1-yl]formamide	C8H9NO3	167.16200		chebi:36132	chebi:24079	chebi:26878		pmid	15802853;	;formula	C8H9NO3;	;reaxys	10064379
chebi:89919				Sialyllacto-N-tetraose a		(2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,5S,6R)-2-{[(2R,3S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid	LS-Tetrasaccharide a	SLNT-a	998.886	InChI=1S/C37H62N2O29/c1-10(46)38-19-12(48)3-37(36(59)60,67-30(19)22(53)14(50)5-41)68-32-25(56)18(9-45)63-35(27(32)58)65-29-20(39-11(2)47)33(61-16(7-43)23(29)54)66-31-24(55)17(8-44)62-34(26(31)57)64-28(15(51)6-42)21(52)13(49)4-40/h4,12-35,41-45,48-58H,3,5-9H2,1-2H3,(H,38,46)(H,39,47)(H,59,60)/t12-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29?,30?,31?,32-,33-,34-,35-,37-/m0/s1	QUOQJNYANJQSDA-MHQSSNGYSA-N	C37H62N2O29	[C@H]1([C@H](C[C@](OC1[C@@H]([C@@H](CO)O)O)(O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3NC(C)=O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)CO)O)O)C(=O)O)O)NC(C)=O	LSTa	O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Glucose	O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-Glucose				cas	64003-53-8;	;hmdb	HMDB06589;	;pmid	10683228	17587674;	;formula	C37H62N2O29
chebi:130823				[(8R,9S,10R)-6-(4-oxanylmethyl)-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		421.576	InChI=1S/C26H35N3O2/c30-19-25-26(22-7-5-21(6-8-22)23-4-3-11-27-16-23)24-18-28(12-1-2-13-29(24)25)17-20-9-14-31-15-10-20/h3-8,11,16,20,24-26,30H,1-2,9-10,12-15,17-19H2/t24-,25-,26-/m0/s1	RJZMBPWJQGQEHM-GSDHBNRESA-N	C1CCN2[C@@H](CN(C1)CC3CCOCC3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CN=CC=C5	C26H35N3O2				lincs	LSM-42372;	;formula	C26H35N3O2
chebi:99829				LSM-11208		C30H35FN2O3	InChI=1S/C30H35FN2O3/c1-21-16-33(22(2)19-34)30(35)28-11-7-6-10-27(28)26-9-5-4-8-24(26)20-36-29(21)18-32(3)17-23-12-14-25(31)15-13-23/h4-15,21-22,29,34H,16-20H2,1-3H3/t21-,22-,29-/m0/s1	KXTDYBDROYGOSG-SYZUXVNWSA-N	490.610	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=C(C=C4)F)[C@@H](C)CO				lincs	LSM-11208;	;formula	C30H35FN2O3
chebi:133850				9-HETE(1-)		C20H31O3	9-hydroxy-(5Z,7E,11Z,14Z)-eicosatetraenoate	KATOYYZUTNAWSA-OIZRIKEUSA-M	InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/p-1/b7-6-,11-9-,13-10-,17-14+	C(CCC/C=C\\C=C\\C(C/C=C\\C/C=C\\CCCCC)O)(=O)[O-]	319.459		chebi:62937		formula	C20H31O3
chebi:53220				1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enone		InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3/b7-5+	TMCHB	CRIGTVCBMUKRSL-FNORWQNLSA-N	192.29730	alpha-Damascone	1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-trans-2-Buten-1-one	4-(2,6,6-Trimethyl-2-cyclohexenyl)-2-buten-4-one	C13H20O	1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-butenone	C\\C=C\\C(=O)C1C(C)=CCCC1(C)C	(2E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one		chebi:51689		cas	43052-87-5;	;formula	C13H20O;	;beilstein	2208707;	;patent	US2008096790	US4990496	KR20080008859;	;pmid	15575784	3180787	12581281	16348390	18031900	18031884;	;reaxys	2208707
chebi:108853				(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		C23H37N3O3	InChI=1S/C23H37N3O3/c1-16-12-26(17(2)15-27)23(28)11-19-10-20(24(3)4)8-9-21(19)29-22(16)14-25(5)13-18-6-7-18/h8-10,16-18,22,27H,6-7,11-15H2,1-5H3/t16-,17-,22-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3CC3)[C@@H](C)CO	403.559	DVEIBRZUURAMSY-HOIFWPIMSA-N		chebi:23665		lincs	LSM-20252;	;formula	C23H37N3O3
chebi:64405				F-9775A		C22H18O7	4,7-dihydroxy-2,8a,11,11b-tetramethyl-11a,11b-dihydrobenzo[b]cyclopenta[2,3]indeno[4,5-e][1,4]dioxine-6,8,9(8aH)-trione	Cc1cc(O)c2OC3=C(Oc2c1)C1(C)C2C(C)=CC(=O)C2(C)C(=O)C1=C(O)C3=O	394.37410	InChI=1S/C22H18O7/c1-8-5-10(23)16-11(6-8)28-20-17(29-16)15(26)14(25)13-19(27)21(3)12(24)7-9(2)18(21)22(13,20)4/h5-7,18,23,25H,1-4H3	BDVPUNXXZLFREO-UHFFFAOYSA-N				pmid	19666480	20174687;	;formula	C22H18O7
chebi:70748				ciguatoxin ABCDE ring fragment		InChI=1S/C27H36O9/c1-2-4-18-17(30)9-10-19-20(33-18)11-12-21-23(34-19)13-24-27(36-21)25(31)26-22(35-24)6-3-5-16(32-26)8-7-15(29)14-28/h2-3,5,7-12,15-31H,1,4,6,13-14H2/b8-7+/t15-,16+,17-,18+,19+,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1	(2R,3S,5aR,6aS,7aR,8aS,12R,13aR,14R,14aS,15aR,17aS)-12-[(1E,3S)-3,4-dihydroxybut-1-en-1-yl]-2-(prop-2-en-1-yl)-2,3,5a,6a,7,7a,8a,9,12,13a,14,14a,15a,17a-tetradecahydrooxepino[3,2-b]oxepino[2'',3'':5',6']pyrano[2',3':5,6]pyrano[2,3-f]oxepine-3,14-diol	504.56930	[H][C@]1(O)C=C[C@@]2([H])O[C@@]3([H])C[C@@]4([H])O[C@@]5([H])CC=C[C@@]([H])(O[C@]5([H])[C@@H](O)[C@]4([H])O[C@]3([H])C=C[C@]2([H])O[C@]1([H])CC=C)\\C=C\\[C@H](O)CO	C27H36O9	RXQHGRDQAGUJLF-NISFGDLFSA-N		chebi:36468		pmid	22575284;	;formula	C27H36O9
chebi:92425				5-(2-benzofuranyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine		CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC5=CC=CC=C5O4	366.423	C16H10N6OS2	DZXJKBGGMPENFM-UHFFFAOYSA-N	InChI=1S/C16H10N6OS2/c1-22-16(19-20-21-22)25-15-13-10(7-24-14(13)17-8-18-15)12-6-9-4-2-3-5-11(9)23-12/h2-8H,1H3		chebi:35683		lincs	LSM-2528;	;formula	C16H10N6OS2
chebi:32940				hexacosane		C26H54	HMSWAIKSFDFLKN-UHFFFAOYSA-N	CH3-[CH2]24-CH3	366.70700	n-hexacosane	hexacosane	CCCCCCCCCCCCCCCCCCCCCCCCCC	InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3		chebi:83563		cas	630-01-3;	;formula	C26H54;	;lipid_maps_instance	LMFA11000576;	;beilstein	1705609;	;metacyc	CPD-9763;	;reaxys	1705609;	;knapsack	C00030478;	;pmid	25125193	23157011
chebi:123916				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-thiophenesulfonamide		InChI=1S/C27H31Cl2N3O5S2/c1-17-13-32(18(2)16-33)27(34)21-12-20(30-39(35,36)26-5-4-10-38-26)7-9-24(21)37-25(17)15-31(3)14-19-6-8-22(28)23(29)11-19/h4-12,17-18,25,30,33H,13-16H2,1-3H3/t17-,18+,25+/m1/s1	612.591	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CS3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	AATIEZKZMFDISZ-UZEJHQAJSA-N	C27H31Cl2N3O5S2		chebi:35358		lincs	LSM-35358;	;formula	C27H31Cl2N3O5S2
chebi:98772				2-[(3R,6aR,8R,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		UTTUQCGEIXLGEI-YSFYHYPLSA-N	396.480	InChI=1S/C23H28N2O4/c26-19-13-24-21-11-10-20(29-22(21)15-28-14-19)12-23(27)25-18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,19-22,24,26H,10-15H2,(H,25,27)/t19-,20-,21-,22+/m1/s1	C1C[C@@H]2[C@H](COC[C@@H](CN2)O)O[C@H]1CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	C23H28N2O4				lincs	LSM-10151;	;formula	C23H28N2O4
chebi:29670				Ramoplanin		Ramoplanin A2	CC(C)C\\C=C\\C=C/C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCCN)NC(=O)[C@H](NC1=O)c1ccc(O)cc1)[C@@H](C)O)c1ccc(O)cc1)c1ccc(O)cc1)[C@H](C)O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1)[C@@H](C)O)c1ccc(O)cc1)c1ccc(O)c(Cl)c1)C(N)=O	InChI=1S/C119H154ClN21O40/c1-54(2)17-11-9-14-22-82(153)127-77(50-81(123)152)107(166)141-93-99(101(124)160)180-117(176)92(66-33-44-78(151)72(120)49-66)140-102(161)56(5)126-105(164)75(47-55(3)4)128-83(154)51-125-108(167)87(61-23-34-67(147)35-24-61)136-111(170)86(59(8)146)134-113(172)89(65-31-42-71(43-32-65)177-119-100(97(158)95(156)80(53-143)179-119)181-118-98(159)96(157)94(155)79(52-142)178-118)135-104(163)73(20-15-45-121)129-106(165)76(48-60-18-12-10-13-19-60)131-109(168)84(57(6)144)133-114(173)90(63-27-38-69(149)39-28-63)138-115(174)91(64-29-40-70(150)41-30-64)137-110(169)85(58(7)145)132-103(162)74(21-16-46-122)130-112(171)88(139-116(93)175)62-25-36-68(148)37-26-62/h9-14,18-19,22-44,49,54-59,73-77,79-80,84-100,118-119,142-151,155-159H,15-17,20-21,45-48,50-53,121-122H2,1-8H3,(H2,123,152)(H2,124,160)(H,125,167)(H,126,164)(H,127,153)(H,128,154)(H,129,165)(H,130,171)(H,131,168)(H,132,162)(H,133,173)(H,134,172)(H,135,163)(H,136,170)(H,137,169)(H,138,174)(H,139,175)(H,140,161)(H,141,166)/b11-9+,22-14-/t56-,57+,58-,59-,73-,74-,75+,76+,77+,79-,80-,84+,85-,86-,87+,88-,89+,90-,91+,92+,93+,94-,95-,96+,97+,98+,99+,100+,118-,119+/m1/s1	KGZHFKDNSAEOJX-WIFQYKSHSA-N	C119H154ClN21O40				cas	81988-88-7;	;kegg	C12008;	;formula	C119H154ClN21O40
chebi:114799				N,4-dimethyl-5-phenyl-2-thiophenecarboxamide		C13H13NOS	InChI=1S/C13H13NOS/c1-9-8-11(13(15)14-2)16-12(9)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,14,15)	231.315	CC1=C(SC(=C1)C(=O)NC)C2=CC=CC=C2	MKDZZSRGUFKBSV-UHFFFAOYSA-N				lincs	LSM-26261;	;formula	C13H13NOS
chebi:83949				N-succinimidyl N-methylcarbamate		InChI=1S/C6H8N2O4/c1-7-6(11)12-8-4(9)2-3-5(8)10/h2-3H2,1H3,(H,7,11)	172.13870	XMNGSPOWUCNRMO-UHFFFAOYSA-N	CNC(=O)ON1C(=O)CCC1=O	C6H8N2O4	1-[(methylcarbamoyl)oxy]pyrrolidine-2,5-dione		chebi:35356	chebi:23003	chebi:53165		pmid	19455394	19197993	24664350	19111005	21303328	24563415;	;formula	C6H8N2O4;	;reaxys	1531863
chebi:132375				wilforic acid C		(2R,4aS,6aR,6bS,8aS,9R,11R,12aS,12bS,14aS,14bR)-11-hydroxy-2,4a,6a,8a,9,12b,14a-heptamethyl-10-oxodocosahydropicene-2-carboxylic acid	C30H48O4	KVLFXTHBJNNYDP-KWDXJSKJSA-N	472.701	[C@@]12(CC[C@]3([C@](C[C@H](C([C@@H]3C)=O)O)([H])[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C)C)[H]	InChI=1S/C30H48O4/c1-18-23(32)19(31)16-21-27(18,4)9-8-20-28(21,5)13-15-30(7)22-17-26(3,24(33)34)11-10-25(22,2)12-14-29(20,30)6/h18-22,31H,8-17H2,1-7H3,(H,33,34)/t18-,19+,20-,21+,22+,25+,26+,27+,28+,29+,30-/m0/s1		chebi:35868	chebi:36130		cas	158629-70-0;	;knapsack	C00038014;	;formula	C30H48O4;	;reaxys	7779868
chebi:91503				butanoic acid [(4aS,7S,7aS)-2-hydroxy-2-oxo-6-[6-oxo-2-(1-oxobutylamino)-3H-purin-9-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-yl] ester		SWTMOFFYOXKQNN-UVQKOMKVSA-N	485.386	InChI=1S/C18H24N5O9P/c1-3-5-10(24)20-18-21-15-12(16(26)22-18)19-8-23(15)17-14(31-11(25)6-4-2)13-9(30-17)7-29-33(27,28)32-13/h8-9,13-14,17H,3-7H2,1-2H3,(H,27,28)(H2,20,21,22,24,26)/t9-,13-,14-,17?/m0/s1	C18H24N5O9P	CCCC(=O)NC1=NC(=O)C2=C(N1)N(C=N2)C3[C@H]([C@@H]4[C@@H](O3)COP(=O)(O4)O)OC(=O)CCC		chebi:19834		lincs	LSM-1278;	;formula	C18H24N5O9P
chebi:101858				2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		C23H27N3O4	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3	409.479	GWEQQAXOIQTOQH-NASSWSRMSA-N	InChI=1S/C23H27N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-12,16,19-21,27H,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19+,20-,21+/m0/s1				lincs	LSM-13219;	;formula	C23H27N3O4
chebi:94222				4-(6-bromo-1,3-benzodioxol-5-yl)-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline		InChI=1S/C21H20BrNO2/c1-11-6-12(2)20-13-4-3-5-14(13)21(23-17(20)7-11)15-8-18-19(9-16(15)22)25-10-24-18/h3-4,6-9,13-14,21,23H,5,10H2,1-2H3	KCONBCAFNVTJDZ-UHFFFAOYSA-N	C21H20BrNO2	CC1=CC(=C2C3C=CCC3C(NC2=C1)C4=CC5=C(C=C4Br)OCO5)C	398.293				lincs	LSM-4845;	;formula	C21H20BrNO2
chebi:20786				7-beta-D-glucosyldihydrozeatin		7-beta-glucosyldihydrozeatin		chebi:15704		formula	
chebi:80223				2-Methyl-1-hydroxybutyl-ThPP		2-Methyl-1-hydroxybutyl-TPP	CUBSXOWPMAOFDG-MYHCZTBNSA-O	511.44700	CC[C@H](C)C(O)c1sc(CCOP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N	C17H29N4O8P2S	InChI=1S/C17H28N4O8P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(32-17)6-7-28-31(26,27)29-30(23,24)25/h8,10,15,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1/t10-,15?/m0/s1				kegg	C15978;	;formula	C17H29N4O8P2S
chebi:79682				12alpha-Fluoro-11beta,17beta-dihydroxyandrost-4-en-3-one		C19H27FO3	322.41430	JKRMUSMTFMBPFM-HPLVRFQDSA-N	InChI=1S/C19H27FO3/c1-18-8-7-11(21)9-10(18)3-4-12-13-5-6-14(22)19(13,2)17(20)16(23)15(12)18/h9,12-17,22-23H,3-8H2,1-2H3/t12-,13-,14-,15+,16+,17-,18-,19-/m0/s1	C[C@@]12[C@@H](O)CC[C@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1[C@@H](O)[C@@H]2F				kegg	C15164;	;formula	C19H27FO3
chebi:43597				1-(2-deoxy-beta-L-ribofuranosyl)cytosine		CKTSBUTUHBMZGZ-CHKWXVPMSA-N	C9H13N3O4	4-amino-1-(2-deoxy-beta-L-erythro-pentofuranosyl)pyrimidin-2(1H)-one	4-AMINO-1-(2-DEOXY-BETA-L-ERYTHRO-PENTOFURANOSYL)PYRIMIDIN-2(1H)-ONE	InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m1/s1	[H]OC([H])([H])[C@]1([H])O[C@]([H])(n2c([H])c([H])c(nc2=O)N([H])[H])C([H])([H])[C@@]1([H])O[H]	227.21734		chebi:19255		pdbechem	LDC;	;formula	C9H13N3O4
chebi:99465				LSM-10844		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H]4CCCN4C)[C@@H](C)CO	PIMBJQHAALXIRA-KXLSXUBNSA-N	InChI=1S/C29H39N3O4/c1-20-16-32(21(2)18-33)28(34)25-13-8-7-12-24(25)23-11-6-5-10-22(23)19-36-27(20)17-31(4)29(35)26-14-9-15-30(26)3/h5-8,10-13,20-21,26-27,33H,9,14-19H2,1-4H3/t20-,21+,26+,27-/m1/s1	C29H39N3O4	493.639				lincs	LSM-10844;	;formula	C29H39N3O4
chebi:53684				poly(dimethylsilanediyl) macromolecule		poly(dimethylsilane)	poly(dimethylsilanediyl)	(C2H6Si)n	polydimethylsilane				beilstein	9319096;	;formula	(C2H6Si)n
chebi:129036				(1S,2aR,8bR)-1-(hydroxymethyl)-2-[2-(4-morpholinyl)-1-oxoethyl]-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		CCCNC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)CN3CCOCC3)CO)C4=CC=CC=C41	C21H30N4O4	402.488	BIVWTSHLSFNMQV-NLWGTHIKSA-N	InChI=1S/C21H30N4O4/c1-2-7-22-21(28)24-12-17-20(15-5-3-4-6-16(15)24)18(14-26)25(17)19(27)13-23-8-10-29-11-9-23/h3-6,17-18,20,26H,2,7-14H2,1H3,(H,22,28)/t17-,18+,20+/m0/s1				lincs	LSM-40588;	;formula	C21H30N4O4
chebi:76942				beta-citrylglutamate(4-)		beta-citrylglutamate	GAQNUGISBQJMKO-YFKPBYRVSA-J	InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-4/t5-/m0/s1	OC(CC([O-])=O)(CC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O	C11H11NO10	3-{[(1S)-1,3-dicarboxylatopropyl]carbamoyl}-3-hydroxypentanedioate	317.20790		chebi:35754	chebi:59874		pmid	20657015;	;formula	C11H11NO10
chebi:106085				N-[[(2S,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		C18H26BrN3O5	InChI=1S/C18H26BrN3O5/c1-11-7-22(12(2)9-23)18(25)14-5-13(19)6-20-17(14)27-15(11)8-21(3)16(24)10-26-4/h5-6,11-12,15,23H,7-10H2,1-4H3/t11-,12+,15+/m0/s1	SBYAEQQHLNEWQQ-YWPYICTPSA-N	444.320	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)COC)Br)[C@H](C)CO		chebi:35618		lincs	LSM-17446;	;formula	C18H26BrN3O5
chebi:77271				1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate		1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate	ROKMWIUSHIHOGI-BWTMTLBLSA-N	InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)46(43(51)45(47)53)62-64(54,55)56/h11,13,17,19,22,24,28,30,39,42-47,50-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43+,44-,45-,46+,47+/m1/s1	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	967.10780	C47H84O16P2	(2R)-1-[(hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate		chebi:17526		formula	C47H84O16P2
chebi:72632				4-phenoxybenzoic acid		p-phenoxybenzoic acid	4-PhOC6H4COOH	C13H10O3	p-carboxydiphenyl ether	4-PhOC6H4CO2H	RYAQFHLUEMJOMF-UHFFFAOYSA-N	OC(=O)c1ccc(Oc2ccccc2)cc1	4-carboxydiphenyl ether	InChI=1S/C13H10O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H,14,15)	diphenyl ether 4-carboxylic acid	4-carboxybiphenyl ether	214.21670	4-phenoxybenzoic acid		chebi:72633		cas	2215-77-2;	;reaxys	2212463;	;formula	C13H10O3
chebi:34576				BisPhenol A bis(chloroformate)		BisPhenol A bis(chloroformate)	CC(C)(c1ccc(OC(Cl)=O)cc1)c1ccc(OC(Cl)=O)cc1	C17H14Cl2O4	MMWCQWOKHLEYSP-UHFFFAOYSA-N	2,2-Bis[p-(chloroformyloxy)phenyl]propane	InChI=1S/C17H14Cl2O4/c1-17(2,11-3-7-13(8-4-11)22-15(18)20)12-5-9-14(10-6-12)23-16(19)21/h3-10H,1-2H3	353.197				cas	2024-88-6;	;kegg	C14346;	;formula	C17H14Cl2O4
chebi:82749				(6Z,9Z)-octadecadienoic acid		Octadeca-6,9-dienoic acid	6Z,9Z-octadecadienoic acid	(6Z,9Z)-octadeca-6,9-dienoic acid	C18H32O2	cis,cis-6,9-octadecadienoic acid	C18:2(6Z,9Z)	280.44550	ZMKDEQUXYDZSNN-UTJQPWESSA-N	CCCCCCCC\\C=C/C\\C=C/CCCCC(O)=O	C18:2n-9,12	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,12-13H,2-8,11,14-17H2,1H3,(H,19,20)/b10-9-,13-12-	6,9-Linoleic acid	Isolinoleic acid		chebi:25627		cas	28290-77-9;	;metacyc	CPD-8478;	;reaxys	1874732;	;formula	C18H32O2;	;lipid_maps_instance	LMFA01030332
chebi:76007				dolutegravir sodium		GSK1349572A	GSK 1349572A	[Na+].C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12	441.36060	C20H18F2N3NaO5	sodium (4R,12aS)-9-[(2,4-difluorobenzyl)carbamoyl]-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazin-7-olate	InChI=1S/C20H19F2N3O5.Na/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22;/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28);/q;+1/p-1/t10-,15+;/m1./s1	Tivicay	UGWJRRXTMKRYNK-VSLILLSYSA-M				wikipedia	Dolutegravir;	;kegg	D10113;	;formula	C20H18F2N3NaO5;	;cas	1051375-19-9;	;reaxys	20386344;	;pmid	24081387
chebi:29282				peroxyphosphoric acid		phosphoroperoxoic acid	OOP(O)(O)=O	113.99458	H3O5P	peroxyphosphoric acid	(dioxidanido)dihydroxidooxidophosphorus	[PO(OH)2(OOH)]	H3PO5	MPNNOLHYOHFJKL-UHFFFAOYSA-N	InChI=1S/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)				formula	H3O5P
chebi:120621				N-(4-acetamidophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)thio]acetamide		InChI=1S/C17H21N5O2S/c1-3-22-16(12-4-5-12)20-21-17(22)25-10-15(24)19-14-8-6-13(7-9-14)18-11(2)23/h6-9,12H,3-5,10H2,1-2H3,(H,18,23)(H,19,24)	C17H21N5O2S	RCEWNKADOBBYMI-UHFFFAOYSA-N	359.448	CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)NC(=O)C)C3CC3		chebi:13248	chebi:22160		lincs	LSM-32063;	;formula	C17H21N5O2S
chebi:67998				(3S,9R,10R)-panaxytriol		(3S,9R,10R)-heptadec-1-en-4,6-diyne-3,9,10-triol	CCCCCCC[C@@H](O)[C@H](O)CC#CC#C[C@@H](O)C=C	InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3/t15-,16+,17+/m0/s1	C17H26O3	RDIMTXDFGHNINN-GVDBMIGSSA-N	278.38650		chebi:17135		pmid	21417387;	;formula	C17H26O3
chebi:79501				2alpha-(Hydroxymethyl)-17-methyl-5alpha-androstane-3beta,17beta-diol		C21H36O3	FJEQNAVGFPKKSD-KWHXHVTNSA-N	336.50870	C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)[C@H](CO)C[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C21H36O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h13-18,22-24H,4-12H2,1-3H3/t13-,14-,15+,16-,17-,18+,19-,20-,21-/m0/s1				kegg	C14977;	;formula	C21H36O3
chebi:60481				N',N'',N'''-triacetylfusarinine C		C39H57FeN6O15	ferric triacetylfusarinine C	905.74600	UIVTVLVVAXJPKM-IJGXQDLJSA-N	InChI=1S/C39H57N6O15.Fe/c1-25-13-19-58-37(52)31(40-28(4)46)11-8-17-44(56)35(50)23-27(3)15-21-60-39(54)33(42-30(6)48)12-9-18-45(57)36(51)24-26(2)14-20-59-38(53)32(41-29(5)47)10-7-16-43(55)34(49)22-25;/h22-24,31-33H,7-21H2,1-6H3,(H,40,46)(H,41,47)(H,42,48);/q-3;+3/b25-22-,26-24-,27-23-;/t31-,32-,33-;/m0./s1	{N,N',N''-[(3S,9Z,15S,21Z,27S,33Z)-7,19,31-tri(hydroxy-kappaO)-10,22,34-trimethyl-2,14,26-trioxo-8,20,32-tri(oxo-kappaO)-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-3,15,27-triyl]triacetamidato(3-)}iron	TAF	N,N,N-triacetylfusarinine C	triacetylfusigen	CC(=O)N[C@H]1CCCN2O[Fe-3]3456ON(CCC[C@H](NC(C)=O)C(=O)OCC\\C(C)=C/C(=[O+]3)N(CCC[C@H](NC(C)=O)C(=O)OCC\\C(C)=C/C2=[O+]4)O5)C(\\C=C(C)/CCOC1=O)=[O+]6	triacetylfusarinine C				cas	59200-35-0;	;pmid	16113265;	;formula	C39H57FeN6O15
chebi:35755				pentacarboxylic acid anion		pentacarboxylic acid anions	pentacarboxylic acid anion		chebi:29067		
chebi:112940				N-(2-oxolanylmethyl)-3-(1-tetrazolyl)benzamide		C1CC(OC1)CNC(=O)C2=CC(=CC=C2)N3C=NN=N3	C13H15N5O2	DMPFAPRHPKXLTG-UHFFFAOYSA-N	InChI=1S/C13H15N5O2/c19-13(14-8-12-5-2-6-20-12)10-3-1-4-11(7-10)18-9-15-16-17-18/h1,3-4,7,9,12H,2,5-6,8H2,(H,14,19)	273.291				lincs	LSM-24350;	;formula	C13H15N5O2
chebi:57549				N(2)-(carboxylatoacetyl)-D-tryptophanate(2-)		[O-]C(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O	288.25550	C14H12N2O5	InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t11-/m1/s1	OVEAWSPZRGBTSS-LLVKDONJSA-L	(2R)-2-[(carboxylatoacetyl)amino]-3-(1H-indol-3-yl)propanoate	(2R)-2-(2-carboxylatoacetamido)-3-(1H-indol-3-yl)propanoate	N-(carboxylatoacetyl)-D-tryptophanate		chebi:28965		formula	C14H12N2O5
chebi:89171				DG(18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)		InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26,28,41,44H,3-4,6,8-10,15-16,20,24-25,27,29-40H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-/t41-/m0/s1	DAG(18:2/22:5)	Diacylglycerol	Diglyceride	DG(18:2/22:5)	667.015	Diacylglycerol(40:7)	C43H70O5	DAG(40:7)	Diacylglycerol(18:2n6/22:5n3)	DAG(18:2w6/22:5w3)	Diacylglycerol(18:2/22:5)	1-Linoleoyl-2-docosapentaenoyl-sn-glycerol	LRHVZVQHYQOHJX-NMJALGAOSA-N	DG(40:7)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	DG(18:2n6/22:5n3)	DG(18:2w6/22:5w3)	DAG(18:2n6/22:5n3)	(2S)-1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate	Diacylglycerol(18:2w6/22:5w3)		chebi:18035		hmdb	HMDB07265;	;pmid	20671299;	;formula	C43H70O5
chebi:107435				2-[2-[2-[(1,3-dimethyl-2-oxo-5-benzimidazolyl)methylidene]hydrazinyl]-4-oxo-5-thiazolyl]acetic acid		361.377	C15H15N5O4S	InChI=1S/C15H15N5O4S/c1-19-9-4-3-8(5-10(9)20(2)15(19)24)7-16-18-14-17-13(23)11(25-14)6-12(21)22/h3-5,7,11H,6H2,1-2H3,(H,21,22)(H,17,18,23)	JDKJKELRAGWSJZ-UHFFFAOYSA-N	CN1C2=C(C=C(C=C2)C=NNC3=NC(=O)C(S3)CC(=O)O)N(C1=O)C				lincs	LSM-18790;	;formula	C15H15N5O4S
chebi:5078				flavonol		3-hydroxy-2-phenyl-4H-chromen-4-one	3-hydroxy-2-phenyl-4H-1-benzopyran-4-one	Flavonol	C15H10O3	flavonol	HVQAJTFOCKOKIN-UHFFFAOYSA-N	flavon-3-ol	Oc1c(oc2ccccc2c1=O)-c1ccccc1	238.23810	3-Hydroxyflavone	InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H	3-hydroxy-2-phenylchromone		chebi:28802		wikipedia	3-hydroxyflavone;	;beilstein	15789;	;kegg	C01495;	;formula	C15H10O3;	;gmelin	454998;	;cas	577-85-5;	;reaxys	15789;	;metacyc	CPD-3261
chebi:105245				N-[(4-ethoxy-2-nitroanilino)-sulfanylidenemethyl]-3-(4-methoxyphenyl)-2-propenamide		C19H19N3O5S	401.438	NDDQODHEJCVPNW-UHFFFAOYSA-N	CCOC1=CC(=C(C=C1)NC(=S)NC(=O)C=CC2=CC=C(C=C2)OC)[N+](=O)[O-]	InChI=1S/C19H19N3O5S/c1-3-27-15-9-10-16(17(12-15)22(24)25)20-19(28)21-18(23)11-6-13-4-7-14(26-2)8-5-13/h4-12H,3H2,1-2H3,(H2,20,21,23,28)				lincs	LSM-16608;	;formula	C19H19N3O5S
chebi:17643		chebi:12274	chebi:2338		9-riburonosylhypoxanthine		YALKLGGFZOUJBN-SOVPELCUSA-N	9-(beta-D-ribofuranosyluronic acid)-1,9-dihydro-6H-purin-6-one	C10H10N4O6	9-(beta-D-ribofuranuronosyl)-1,9-dihydro-6H-purin-6-one	InChI=1S/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/t4-,5+,6-,9+/m0/s1	282.20976	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C(O)=O)n1cnc2c1nc[nH]c2=O	9-Riburonosylhypoxanthine		chebi:26394		kegg	C11631;	;formula	C10H10N4O6
chebi:37182				dihydridotin		SnH2	120.72588	lambda(2)-stannane	[H][Sn][H]	InChI=1S/Sn.2H	OLGIDLDDXHSYFE-UHFFFAOYSA-N	tin dihydride	H2Sn	dihydridotin	[SnH2]				gmelin	49031;	;formula	H2Sn
chebi:91223				2,2-dihydroxyspheroidene		InChI=1S/C41H60O3/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-41(42,43)40(9,10)44-11/h12-13,15-16,18-21,23-27,29-32,42-43H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+	2,2-dihydroxyspheroidene	600.915	YCYFTLOJTFQQOD-FZFXUSNISA-N	(3E)-1-methoxy-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-caroten-2,2-diol	C(=C(/CCC=C(C)C)\\C)\\CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(C(OC)(C)C)(O)O)\\C)\\C)\\C)/C)/C	C41H60O3		chebi:63734	chebi:35329		metacyc	CPD-16860;	;formula	C41H60O3
chebi:112816				N2,N4-ditert-butyl-6-hydrazinyl-1,3,5-triazine-2,4-diamine		CC(C)(C)NC1=NC(=NC(=N1)NN)NC(C)(C)C	C11H23N7	YWVAFGKAVNYSSZ-UHFFFAOYSA-N	253.348	InChI=1S/C11H23N7/c1-10(2,3)16-7-13-8(17-11(4,5)6)15-9(14-7)18-12/h12H2,1-6H3,(H3,13,14,15,16,17,18)				lincs	LSM-24226;	;formula	C11H23N7
chebi:87240				3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonic acid		C18H15N3O3S	353.39500	InChI=1S/C18H15N3O3S/c22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14/h1-13,19H,(H,22,23,24)	4-(Phenylamino)-3'-sulfoazobenzene	OS(=O)(=O)c1cccc(c1)N=Nc1ccc(Nc2ccccc2)cc1	Metanil yellow free acid	HLISYGBBLOOIQF-UHFFFAOYSA-N	3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonic acid	Metanil yellow		chebi:33555		cas	4005-68-9;	;reaxys	1844713;	;formula	C18H15N3O3S
chebi:132811				NAV2729		2-benzyl-3-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one	C25H17ClN4O3	NAV-2729	GUUWHOSUKOCRHG-UHFFFAOYSA-N	InChI=1S/C25H17ClN4O3/c26-19-10-6-18(7-11-19)24-22(14-16-4-2-1-3-5-16)28-29-23(31)15-21(27-25(24)29)17-8-12-20(13-9-17)30(32)33/h1-13,15,27H,14H2	2-benzyl-3-(4-chlorophenyl)-5-(4-nitrophenyl)-4H-pyrazolo[1,5-a]pyrimidin-7-one	N12C(NC(=CC1=O)C3=CC=C(C=C3)[N+]([O-])=O)=C(C(=N2)CC4=CC=CC=C4)C5=CC=C(C=C5)Cl	456.881				patent	WO2015183989;	;pmid	27265506;	;formula	C25H17ClN4O3;	;reaxys	24485055
chebi:73146				N-tetradecanoylsphingosine 1-phosphate		C32H64NO6P	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCCCCCCCCCC	CerP(d18:1/14:0)	589.82740	SKNPSPOYFIEDJT-JHRQRACZSA-N	N-myristoylsphing-4-enine-1-phosphate	C14 CerP	N-myristoylsphingosine 1-phosphate	InChI=1S/C32H64NO6P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(34)30(29-39-40(36,37)38)33-32(35)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34H,3-24,26,28-29H2,1-2H3,(H,33,35)(H2,36,37,38)/b27-25+/t30-,31+/m0/s1	(2S,3R,4E)-3-hydroxy-2-(tetradecanoylamino)octadec-4-en-1-yl dihydrogen phosphate	N-tetradecanoylsphing-4-enine-1-phosphate		chebi:16197		formula	C32H64NO6P;	;lipid_maps_instance	LMSP02050013
chebi:111383				4-chloro-5-(dimethylamino)-2-(4-methylphenyl)-3-pyridazinone		263.723	InChI=1S/C13H14ClN3O/c1-9-4-6-10(7-5-9)17-13(18)12(14)11(8-15-17)16(2)3/h4-8H,1-3H3	C13H14ClN3O	CC1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N(C)C)Cl	IOQRBNSNIRQGRR-UHFFFAOYSA-N		chebi:23665		lincs	LSM-22839;	;formula	C13H14ClN3O
chebi:65813				drymaritin		C15H10N2O2	InChI=1S/C15H10N2O2/c1-19-12-8-13(18)17-11-5-3-2-4-9(11)10-6-7-16-14(12)15(10)17/h2-8H,1H3	4-methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one	COc1cc(=O)n2c3ccccc3c3ccnc1c23	DRUBOMIDMLWOQH-UHFFFAOYSA-N	4-methoxycanthin-6-one	250.25210		chebi:51689	chebi:47985		pmid	19848436	15270576;	;formula	C15H10N2O2;	;reaxys	10007683
chebi:68300				(+)-8-O-demethylmaritidine Trifluoroacetic acid		CFJLZIQVVCYAFR-KFXFNPATSA-N	Normaritidine	InChI=1S/C16H19NO3.C2HF3O2/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17;3-2(4,5)1(6)7/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3;(H,6,7)/t11-,15+,16+;/m1./s1	C18H20F3NO5	OC(=O)C(F)(F)F.[H][C@]12C[C@H](O)C=C[C@@]11CCN2Cc2cc(O)c(OC)cc12	(+)-(1R,10S,12S)-4-Methoxy-9-azatetracyclo[7.5.2.0(1,10).0(2,7)]hexadeca-2,4,6,13-tetraene-5,12-diol Trifluoroacetic acid	387.35030				pmid	21314165;	;formula	C18H20F3NO5
chebi:97693				2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		WXYXTVXIMWIJFY-VARILPKDSA-N	414.471	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC(=CC=C4)F	C23H27FN2O4	InChI=1S/C23H27FN2O4/c1-26(2)16-6-7-20-18(9-16)19-10-17(29-21(13-27)23(19)30-20)11-22(28)25-12-14-4-3-5-15(24)8-14/h3-9,17,19,21,23,27H,10-13H2,1-2H3,(H,25,28)/t17-,19-,21+,23+/m0/s1				lincs	LSM-9072;	;formula	C23H27FN2O4
chebi:4751				Echitamine		Echitamine	AFJPGVUCVDCFPM-OBYWIAIFSA-N	C22H29N2O4	InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1/b14-4-/t16-,18-,20?,21-,22-,24-/m0/s1	COC(=O)C1(CO)[C@H]2C[C@H](O)[C@@]34Nc5ccccc5[C@@]13CC[N@@+]4(C)C\\C2=C\\C	385.477				cas	6871-44-9;	;kegg	C09152;	;knapsack	C00001715;	;formula	C22H29N2O4
chebi:123350				4-[[oxo(thiophen-2-yl)methyl]amino]benzoic acid		247.271	C1=CSC(=C1)C(=O)NC2=CC=C(C=C2)C(=O)O	C12H9NO3S	MFWXTLPJAFKOSC-UHFFFAOYSA-N	InChI=1S/C12H9NO3S/c14-11(10-2-1-7-17-10)13-9-5-3-8(4-6-9)12(15)16/h1-7H,(H,13,14)(H,15,16)				lincs	LSM-34793;	;formula	C12H9NO3S
chebi:93463				(2S,4R)-4-hydroxy-1-[(1-methyl-3-indolyl)-oxomethyl]-N-[(2S)-1-[methyl-(phenylmethyl)amino]-3-(2-naphthalenyl)-1-oxopropan-2-yl]-2-pyrrolidinecarboxamide		588.697	BFNKQTIJVFGCKQ-PDJGWCFMSA-N	CN1C=C(C2=CC=CC=C21)C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@@H](CC4=CC5=CC=CC=C5C=C4)C(=O)N(C)CC6=CC=CC=C6)O	C36H36N4O4	InChI=1S/C36H36N4O4/c1-38-23-30(29-14-8-9-15-32(29)38)35(43)40-22-28(41)20-33(40)34(42)37-31(36(44)39(2)21-24-10-4-3-5-11-24)19-25-16-17-26-12-6-7-13-27(26)18-25/h3-18,23,28,31,33,41H,19-22H2,1-2H3,(H,37,42)/t28-,31+,33+/m1/s1		chebi:16670		lincs	LSM-3876;	;formula	C36H36N4O4
chebi:16998		chebi:4224	chebi:42207	chebi:13007	chebi:21067		D-phenylalanine		D-alpha-Amino-beta-phenylpropionic acid	165.18918	D-phenylalanine	D-PHENYLALANINE	C9H11NO2	COLNVLDHVKWLRT-MRVPVSSYSA-N	D-Phe	D-Phenylalanine	DPN	N[C@H](Cc1ccccc1)C(O)=O	(2R)-2-amino-3-phenylpropanoic acid	phenylalanine D-form	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1		chebi:28044	chebi:16733		pdbechem	DPN;	;kegg	C02265;	;formula	C9H11NO2;	;beilstein	2804068;	;metacyc	CPD-216;	;ecmdb	ECMDB20144;	;pmid	22382026	24464217	7114516	22397264;	;cas	673-06-3;	;ymdb	YMDB00995;	;gmelin	83219;	;drugbank	DB02556;	;reaxys	2804068
chebi:52272				squarylium dye III		CN(C)c1ccc(cc1)C1=C([O-])C(C1=O)=C1C=CC(C=C1)=[N+](C)C	C20H20N2O2	InChI=1S/C20H20N2O2/c1-21(2)15-9-5-13(6-10-15)17-19(23)18(20(17)24)14-7-11-16(12-8-14)22(3)4/h5-12H,1-4H3	2-[4-(dimethylamino)phenyl]-4-[4-(dimethyliminio)cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobut-1-en-1-olate	HERJDZWHZQOZLU-UHFFFAOYSA-N	320.38500		chebi:59717		beilstein	3628357;	;formula	C20H20N2O2
chebi:96935				3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)N=N2)[C@H](C)CO	C25H36N6O6	InChI=1S/C25H36N6O6/c1-17-12-31(18(2)15-32)24(33)5-4-8-30-13-20(27-28-30)16-37-23(17)14-29(3)25(34)26-19-6-7-21-22(11-19)36-10-9-35-21/h6-7,11,13,17-18,23,32H,4-5,8-10,12,14-16H2,1-3H3,(H,26,34)/t17-,18-,23+/m1/s1	BKRQCUCZQROLSQ-PNCHPQGNSA-N	516.591		chebi:24995		lincs	LSM-8314;	;formula	C25H36N6O6
chebi:95940				N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[2-(3-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		InChI=1S/C25H31N3O6S/c1-18-14-28(19(2)16-29)35(31,32)24-10-9-20(7-8-21-6-5-11-26-13-21)12-22(24)34-23(18)15-27(3)25(30)17-33-4/h5-6,9-13,18-19,23,29H,14-17H2,1-4H3/t18-,19-,23+/m0/s1	501.597	UDDMVFRUSJXUEW-SFYKDHMMSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)C(=O)COC)[C@@H](C)CO	C25H31N3O6S		chebi:35618		lincs	LSM-7319;	;formula	C25H31N3O6S
chebi:101410				2-[(2R,5S,6S)-5-[[(cyclohexylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(2-methoxyethyl)acetamide		LJTZBZLXVQJQJX-OWCLPIDISA-N	371.472	C18H33N3O5	InChI=1S/C18H33N3O5/c1-25-10-9-19-17(23)11-14-7-8-15(16(12-22)26-14)21-18(24)20-13-5-3-2-4-6-13/h13-16,22H,2-12H2,1H3,(H,19,23)(H2,20,21,24)/t14-,15+,16-/m1/s1	COCCNC(=O)C[C@H]1CC[C@@H]([C@H](O1)CO)NC(=O)NC2CCCCC2				lincs	LSM-12773;	;formula	C18H33N3O5
chebi:62478				2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose(1-)		6-deoxy-2-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-alpha-L-mannopyranose	C12H17O10	6-deoxy-alpha-L-mannopyranos-2-O-yl 4-deoxy-beta-L-threo-hex-4-enopyranuronate	2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose	321.25740	PBUKNNGDHZLXKG-UYKOWFBBSA-M	InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/p-1/t3-,4-,6-,7+,8+,9+,11+,12+/m0/s1	2-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-alpha-L-rhamnopyranose	C[C@@H]1O[C@@H](O)[C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O		chebi:24591	chebi:35757		metacyc	CPD-13121;	;formula	C12H17O10;	;pmid	15906318	16870154	16781735
chebi:109373				[5-(2-methoxyphenyl)-3-isoxazolyl]-(1-piperidinyl)methanone		BXFYHKIKABSLND-UHFFFAOYSA-N	286.326	COC1=CC=CC=C1C2=CC(=NO2)C(=O)N3CCCCC3	C16H18N2O3	InChI=1S/C16H18N2O3/c1-20-14-8-4-3-7-12(14)15-11-13(17-21-15)16(19)18-9-5-2-6-10-18/h3-4,7-8,11H,2,5-6,9-10H2,1H3				lincs	LSM-20771;	;formula	C16H18N2O3
chebi:68395				24-methylenecholesta-1,4-dien-3-one		InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h13,15,17-18,20,23-26H,3,7-12,14,16H2,1-2,4-6H3/t20-,23+,24-,25+,26+,27+,28-/m1/s1	UVAVWWCPGAHKIW-QVMRCSLBSA-N	ergosta-1,4,24(28)-trien-3-one	394.63250	C28H42O	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C		chebi:77166		reaxys	21306709;	;formula	C28H42O;	;pmid	21192715
chebi:110183				2-amino-3-[(triphenylmethyl)thio]propanoic acid		363.475	DLMYFMLKORXJPO-UHFFFAOYSA-N	InChI=1S/C22H21NO2S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)	C22H21NO2S	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SCC(C(=O)O)N				lincs	LSM-21623;	;formula	C22H21NO2S
chebi:35556				pyrrole		pyrrole	C4H5N				formula	C4H5N
chebi:16566		chebi:549953	chebi:15099	chebi:9221	chebi:26736	chebi:26737		sphinganine		sphinganine	301.50780	Sphinganine	C18-dihydrosphingosine	D-erythro-C18-dihydrosphingosine	(R-(R*,S*))-2-aminooctadecane-1,3-diol	C18-sphinganine	D-erythro-2-amino-1,3-octadecanediol	OTKJDMGTUTTYMP-ZWKOTPCHSA-N	octadecasphinganine	2-Amino-1,3-dihydroxyoctadecane	CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO	(2S,3R)-2-amino-1,3-octadecanediol	C18H39NO2	InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1	D-erythro-1,3-dihydroxy-2-aminooctadecane	d18:0	(2S,3R)-2-aminooctadecane-1,3-diol	Dihydrosphingosine	Safingol		chebi:46968		cas	764-22-7;	;kegg	C00836;	;hmdb	HMDB00269;	;formula	C18H39NO2;	;lipid_maps_instance	LMSP01020001;	;beilstein	1724230;	;metacyc	CPD-13612;	;pmid	17085324	1817037	7654391	7819132;	;knapsack	C00007540;	;reaxys	1724230
chebi:113217				3-(3-nitrophenyl)-4-[(4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2H-isoxazol-5-one		C1=CC(=CC(=C1)[N+](=O)[O-])C2=C(C(=O)ON2)C=C3C=CC(=O)C=C3	InChI=1S/C16H10N2O5/c19-13-6-4-10(5-7-13)8-14-15(17-23-16(14)20)11-2-1-3-12(9-11)18(21)22/h1-9,17H	C16H10N2O5	IKXORWQQWYLVLA-UHFFFAOYSA-N	310.262				lincs	LSM-24628;	;formula	C16H10N2O5
chebi:109340				1-butyl-2-(2-methylphenyl)-7-propan-2-yl-5H-imidazo[4,5-g]quinoxalin-6-one		CCCCN1C2=C(C=C3C(=C2)N=C(C(=O)N3)C(C)C)N=C1C4=CC=CC=C4C	YOMURRVRWJODEU-UHFFFAOYSA-N	C23H26N4O	InChI=1S/C23H26N4O/c1-5-6-11-27-20-13-18-17(26-23(28)21(24-18)14(2)3)12-19(20)25-22(27)16-10-8-7-9-15(16)4/h7-10,12-14H,5-6,11H2,1-4H3,(H,26,28)	374.480				lincs	LSM-20738;	;formula	C23H26N4O
chebi:60638				delta-amino acid ester		delta-amino ester	delta-amino acid esters	delta-amino esters		chebi:46668		formula	
chebi:82290				Benz[j]aceanthrylene		OSKRAISUPBTHCP-UHFFFAOYSA-N	C1=Cc2c3c1cccc3cc1c2ccc2ccccc12	252.30930	C20H12	InChI=1S/C20H12/c1-2-7-16-13(4-1)8-10-17-18-11-9-14-5-3-6-15(20(14)18)12-19(16)17/h1-12H				cas	202-33-5;	;kegg	C19195;	;formula	C20H12
chebi:61495				beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol(3-)		lipid II(3-)	C71H113N2O18P2	N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate undecaprenyl pyrophosphate(3-)	2-acetamido-2-deoxy-beta-D-mannopyranuronosyl-(1->4)-2-acetamido-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose	N-acetyl-beta-D-mannosaminouronyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-diphospho-di-trans,octa-cis-undecaprenol(3-)	InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/p-3/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1	beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-di-trans,octa-cis-undecaprenol	C55-PP-GlcNAc-ManNAcA(3-)	ManNAcA-GlcNAc-pyrophosphorylundecaprenol(3-)	IGGGNUSEBUZFTR-YETNCWQZSA-K	CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]1CO)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C([O-])=O	Undecaprenyl-diphospho-N-acetylglucosamine-N-acetylmannosaminuronate(3-)	beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate(3-)	ManNAcA-GlcNAc-PP-lipid(3-)	1344.60700		chebi:63551	chebi:35757		formula	C71H113N2O18P2
chebi:15919		chebi:7405	chebi:12656	chebi:39869	chebi:12657	chebi:21857		N(6)-(1,2-dicarboxyethyl)-AMP		aspartyl adenylate	OFBHPPMPBOJXRT-DPXQIYNJSA-N	InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5?,6-,9-,10-,13-/m1/s1	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(NC(CC(O)=O)C(O)=O)ncnc12	N6-(1,2-dicarboxyethyl)-AMP	N-[9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-6-yl]aspartic acid	Adenylosuccinic acid	Adenylosuccinate	C14H18N5O11P	463.29358	N6-(1,2-Dicarboxyethyl)-AMP		chebi:37021		pdbechem	2SA;	;kegg	C03794;	;hmdb	HMDB59653;	;knapsack	C00007229;	;formula	C14H18N5O11P;	;cas	19046-78-7;	;drugbank	DB04418;	;ymdb	YMDB00871;	;pmid	25036129	23404497;	;ecmdb	ECMDB01332;	;reaxys	71618
chebi:25426				mugineic acid		O[C@@H](CN1CC[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O	320.29588	C12H20N2O8	InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/t6-,7-,8-,9-/m0/s1	N-(3-(3-Carboxypropylamino)-2-hydroxy-3-carboxypropyl)azetidine-2-carboxylic acid	4-[(2S)-2-carboxyazetidin-1-yl]-N-[(3S)-3-carboxy-3-hydroxypropyl]-L-allothreonine	GJRGEVKCJPPZIT-JBDRJPRFSA-N		chebi:25427		beilstein	5884020;	;kegg	C15500;	;formula	C12H20N2O8;	;cas	69199-37-7;	;patent	KR20090078824;	;reaxys	5884020;	;pmid	21350950
chebi:111194				N-methyl-2-[[[4-[methyl(phenyl)sulfamoyl]phenyl]-oxomethyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide		InChI=1S/C26H30N4O4S2/c1-4-15-30-16-14-21-22(17-30)35-26(23(21)25(32)27-2)28-24(31)18-10-12-20(13-11-18)36(33,34)29(3)19-8-6-5-7-9-19/h5-13H,4,14-17H2,1-3H3,(H,27,32)(H,28,31)	VFFSQBGZVVYBLT-UHFFFAOYSA-N	C26H30N4O4S2	CCCN1CCC2=C(C1)SC(=C2C(=O)NC)NC(=O)C3=CC=C(C=C3)S(=O)(=O)N(C)C4=CC=CC=C4	526.674		chebi:35358		lincs	LSM-22650;	;formula	C26H30N4O4S2
chebi:68931		chebi:3191		bruceine D		C20H26O9	JBDMZGKDLMGOFR-KQSRGDCESA-N	410.41500	InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20+/m0/s1	(1beta,11beta,12alpha,15beta)-1,11,12,14,15-pentahydroxy-13,20-epoxypicras-3-ene-2,16-dione	CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O		chebi:18946		kegg	C08752;	;formula	C20H26O9;	;cas	21499-66-1;	;pmid	22070654;	;knapsack	C00003702;	;reaxys	9674394
chebi:52926				thionine cation		C12H10N3S	InChI=1S/C12H10N3S/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9/h1-6H,13-14H2/q+1	3,7-diaminophenothiazin-5-ium	228.29300	CBBMGBGDIPJEMI-UHFFFAOYSA-N	thionine(1+)	Nc1ccc2nc3ccc(N)cc3[s+]c2c1				beilstein	3551799;	;reaxys	3551799;	;formula	C12H10N3S
chebi:76689				5'-GsCsCsGsAsGsGsTsCsCsAsTsGsTsCsGsTsAsCsGsC-3'		d[GPSCPSCPSGPSAPSGPSGPSTPSCPSCPSAPSTPSGPSTPSCPSGPSTPSAPSCPSGPSC]	[PS]-5'-GCCGAGGTCCATGTCGTACGC-3'	C203H257N79O105P20S20	CWUDNXPMFGZWHT-WIHGMNDKSA-N	InChI=1S/C203H257N79O105P20S20/c1-78-40-269(200(303)258-175(78)285)138-27-90(113(357-138)54-336-404(323,424)385-100-37-149(280-75-234-159-172(280)248-190(218)255-183(159)293)367-123(100)64-346-407(326,427)387-102-39-151(282-77-236-161-174(282)250-192(220)257-185(161)295)366-122(102)63-345-405(324,425)382-96-33-144(275-70-229-154-164(213)223-67-226-167(154)275)361-117(96)58-340-406(325,426)386-101-38-150(281-76-235-160-173(281)249-191(219)256-184(160)294)364-120(101)61-343-394(313,414)372-87-24-135(266-16-9-128(208)241-197(266)300)351-107(87)48-329-390(309,410)369-84-21-132(263-13-6-125(205)238-194(263)297)349-105(84)46-328-389(308,409)368-83-20-145(347-103(83)44-283)276-71-230-155-168(276)244-186(214)251-179(155)289)375-396(315,416)331-49-108-85(22-133(352-108)264-14-7-126(206)239-195(264)298)370-391(310,411)330-47-106-86(23-134(350-106)265-15-8-127(207)240-196(265)299)371-392(311,412)338-56-115-95(32-143(359-115)274-69-228-153-163(212)222-66-225-166(153)274)381-401(320,421)334-52-111-93(30-141(355-111)272-43-81(4)178(288)261-203(272)306)378-399(318,419)344-62-121-99(36-148(365-121)279-74-233-158-171(279)247-189(217)254-182(158)292)384-403(322,423)335-53-112-91(28-139(356-112)270-41-79(2)176(286)259-201(270)304)376-397(316,417)332-50-109-88(25-136(353-109)267-17-10-129(209)242-198(267)301)373-395(314,415)342-60-119-98(35-147(363-119)278-73-232-157-170(278)246-188(216)253-181(157)291)383-402(321,422)337-55-114-92(29-140(358-114)271-42-80(3)177(287)260-202(271)305)377-398(317,418)339-57-116-94(31-142(360-116)273-68-227-152-162(211)221-65-224-165(152)273)380-400(319,420)333-51-110-89(26-137(354-110)268-18-11-130(210)243-199(268)302)374-393(312,413)341-59-118-97(34-146(362-118)277-72-231-156-169(277)245-187(215)252-180(156)290)379-388(307,408)327-45-104-82(284)19-131(348-104)262-12-5-124(204)237-193(262)296/h5-18,40-43,65-77,82-123,131-151,283-284H,19-39,44-64H2,1-4H3,(H,307,408)(H,308,409)(H,309,410)(H,310,411)(H,311,412)(H,312,413)(H,313,414)(H,314,415)(H,315,416)(H,316,417)(H,317,418)(H,318,419)(H,319,420)(H,320,421)(H,321,422)(H,322,423)(H,323,424)(H,324,425)(H,325,426)(H,326,427)(H2,204,237,296)(H2,205,238,297)(H2,206,239,298)(H2,207,240,299)(H2,208,241,300)(H2,209,242,301)(H2,210,243,302)(H2,211,221,224)(H2,212,222,225)(H2,213,223,226)(H,258,285,303)(H,259,286,304)(H,260,287,305)(H,261,288,306)(H3,214,244,251,289)(H3,215,245,252,290)(H3,216,246,253,291)(H3,217,247,254,292)(H3,218,248,255,293)(H3,219,249,256,294)(H3,220,250,257,295)/t82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,388?,389?,390?,391?,392?,393?,394?,395?,396?,397?,398?,399?,400?,401?,402?,403?,404?,405?,406?,407?/m0/s1	[All-PS]-d(GCCGAGGTCCATGTCGTACGC)	Cc1cn([C@H]2C[C@H](OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)[C@@H](COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O	phosphorothioate-linked 5'-GCC GAG GTC CAT GTC GTA CGC-3'	6744.45400	phosphorothioate-linked 5'-GCCGAGGTCCATGTCGTA CGC-3'				pmid	10199390;	;formula	C203H257N79O105P20S20
chebi:901				2,4,8-Trihydroxy-1-tetralone		FHAMKLIXDLEUPK-UHFFFAOYSA-N	C10H10O4	InChI=1S/C10H10O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-3,7-8,11-13H,4H2	194.184	OC1CC(O)c2cccc(O)c2C1=O	2,4,8-Trihydroxy-1-tetralone				cas	88899-02-9;	;kegg	C09974;	;knapsack	C00003020;	;formula	C10H10O4
chebi:17922		chebi:24056	chebi:14270	chebi:5111		fluoren-9-one		9-fluorenone	9-Fluorenone	C13H8O	180.20200	InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H	Diphenylene ketone	O=C1c2ccccc2-c2ccccc12	YLQWCDOCJODRMT-UHFFFAOYSA-N	Fluoren-9-one	Fluorenone	9H-fluoren-9-one	9-Oxofluorene		chebi:24057		wikipedia	Fluorenone;	;um-bbd_compid	c0390;	;kegg	C06712;	;formula	C13H8O;	;cas	486-25-9;	;metacyc	9FLUORENONE;	;pmid	8328814;	;reaxys	1636531
chebi:79861				6-(Dibromomethylene)-17beta-hydroxy-androst-4-en-3-one propionate		514.29100	C23H30Br2O3	CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC(=C(Br)Br)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	ZVBFVKPTXOYOHX-WTBQFDOKSA-N	InChI=1S/C23H30Br2O3/c1-4-20(27)28-19-6-5-16-14-12-15(21(24)25)18-11-13(26)7-9-22(18,2)17(14)8-10-23(16,19)3/h11,14,16-17,19H,4-10,12H2,1-3H3/t14-,16-,17-,19-,22+,23-/m0/s1				kegg	C15359;	;formula	C23H30Br2O3
chebi:114662				2-[3-[3-(4-morpholinyl)propyl]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid		395.452	NECDRBSBZMQGEX-UHFFFAOYSA-N	C22H25N3O4	C1COCCN1CCCN2C(NC3=CC=CC=C3C2=O)C4=CC=CC=C4C(=O)O	InChI=1S/C22H25N3O4/c26-21-18-8-3-4-9-19(18)23-20(16-6-1-2-7-17(16)22(27)28)25(21)11-5-10-24-12-14-29-15-13-24/h1-4,6-9,20,23H,5,10-15H2,(H,27,28)				lincs	LSM-26124;	;formula	C22H25N3O4
chebi:95501				(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)CC4CCOCC4)[C@H](C)CO	BVGZNQUUZDWJPB-OUDXUNEISA-N	InChI=1S/C28H39N3O5/c1-19-15-31(20(2)18-32)28(33)24-13-22(23-7-5-6-8-25(23)34-4)14-29-27(24)36-26(19)17-30(3)16-21-9-11-35-12-10-21/h5-8,13-14,19-21,26,32H,9-12,15-18H2,1-4H3/t19-,20+,26+/m0/s1	C28H39N3O5	497.627				lincs	LSM-6880;	;formula	C28H39N3O5
chebi:131885				alpha-L-Rhap-(1->3)-beta-D-GlcpO[CH2]5NH2		5-aminopentyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	5-aminopentyl alpha-L-rhamnosyl-(1->3)-beta-D-glucoside	alpha-L-Rha-(1->3)-beta-D-GlcO[CH2]5NH2	C17H33NO10	5-aminopentyl 3-O-(alpha-L-rhamnosyl)-beta-D-glucoside	411.445	CAEDWHXKVRBMQP-NXJBRFCESA-N	InChI=1S/C17H33NO10/c1-8-10(20)12(22)13(23)17(26-8)28-15-11(21)9(7-19)27-16(14(15)24)25-6-4-2-3-5-18/h8-17,19-24H,2-7,18H2,1H3/t8-,9+,10-,11+,12+,13+,14+,15-,16+,17-/m0/s1	5-aminopentyl 6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranoside	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)OCCCCCN	5-aminopentyl 3-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside	5-aminopentyl alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranoside				pmid	27091615;	;formula	C17H33NO10;	;reaxys	23330005
chebi:87987				(2R)-2-[(1R)-1-hydroxy-12-\{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl\}dodecyl]hexacosanoate		C(CCCCCC1C(C1)CCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCC2C(C2)CCCCCCCCCCCCCCCCCCCC	C78 alpha-mycolate (l=19, m=14, n=11, p=23)	UJPOZISPJYFURI-VKIFZDACSA-M	C78 alpha-mycolate (C52/C26)	1137.035	InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-38-44-50-56-62-68-76(78(80)81)77(79)69-63-57-51-45-39-43-49-55-61-67-75-71-74(75)66-60-54-48-42-37-34-33-36-41-47-53-59-65-73-70-72(73)64-58-52-46-40-35-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/p-1/t72?,73?,74?,75?,76-,77-/m1/s1	C78H151O3	(2R)-2-[(1R)-1-hydroxy-12-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}dodecyl]hexacosanoate		chebi:59835	chebi:87903		pmid	12055308;	;formula	C78H151O3
chebi:84424				ubiquinol-9		ubiquinol-9	COc1c(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c(O)c1OC	InChI=1S/C54H84O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38,55-56H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+	NPCOQXAVBJJZBQ-WJNLUYJISA-N	797.24240	2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzene-1,4-diol	C54H84O4		chebi:17976		metacyc	CPD-9957;	;formula	C54H84O4;	;pmid	2304630	10993485
chebi:43824				L-gulonic acid 6-phosphate		6-O-phosphono-L-gulonic acid	C6H13O10P	L-gulonic acid 6-(dihydrogen phosphate)	O[C@@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O	276.13520	InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3+,4-,5-/m0/s1	BIRSGZKFKXLSJQ-QTBDOELSSA-N		chebi:33840		pdbechem	LG6;	;formula	C6H13O10P
chebi:80007				alpha-N-Acetyl-D-glucosaminyl-(1->4)-beta-D-glucuronosyl-(1->3)-beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-xylosylproteoglycan		CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](OC[C@H](NC([*])=O)C(=O)N[*])[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C(O)=O	965.81450	C35H55N3O28				kegg	G00162	C15656;	;formula	C35H55N3O28
chebi:126924				1-[(3S,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		AXRFBZDPAKRYDH-CUAXOZEYSA-N	735.740	InChI=1S/C40H48Cl2N4O5/c1-26-22-46(27(2)25-47)39(48)33-21-31(43-40(49)44-36-14-9-12-30-11-5-6-13-32(30)36)16-18-37(33)51-28(3)10-7-8-19-50-38(26)24-45(4)23-29-15-17-34(41)35(42)20-29/h5-6,9,11-18,20-21,26-28,38,47H,7-8,10,19,22-25H2,1-4H3,(H2,43,44,49)/t26-,27+,28+,38+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl	C40H48Cl2N4O5		chebi:24995		lincs	LSM-38487;	;formula	C40H48Cl2N4O5
chebi:131723				sulfathiourea		sulfathiourea	C=1(C=CC(=CC1)N)S(NC(N)=S)(=O)=O	RP 2255	Badional	UEMLYRZWLVXWRU-UHFFFAOYSA-N	Fontamide	p-aminobenzenesulfonylthiourea	sulfathiocarbamide	sulfathiouree	4-amino-N-carbamothioylbenzenesulfonamide	231.298	4-amino-N-(aminothioxomethyl)benzenesulfonamide	sulphathiourea	1-sulfanilyl-2-thiourea	InChI=1S/C7H9N3O2S2/c8-5-1-3-6(4-2-5)14(11,12)10-7(9)13/h1-4H,8H2,(H3,9,10,13)	2-Sulfanilamidothiokarbamid	R.P. 2255	p-aminophenylsulfonylthiourea	C7H9N3O2S2	RP-2255	sulfatiourea		chebi:87228		wikipedia	Sulfathiourea;	;kegg	D07239;	;formula	C7H9N3O2S2;	;cas	515-49-1;	;patent	US2332906;	;reaxys	2696478;	;pmid	13137202	15198720	7486915	24544024	1911981	21024878
chebi:86879				lignin cw compound-32		ZSURNHPJCNIWDL-UHFFFAOYSA-N	CC(C1=CC=C(C=C1)OC(COC(C)=O)C(C=2C=CC(=C(C2)OC)OC)OC(C)=O)OC(C)=O	474.18898254	InChI=1S/C25H30O9/c1-15(32-17(3)27)19-7-10-21(11-8-19)34-24(14-31-16(2)26)25(33-18(4)28)20-9-12-22(29-5)23(13-20)30-6/h7-13,15,24-25H,14H2,1-6H3	C25H30O9		chebi:33308		formula	C25H30O9
chebi:111038				1-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C29H45N5O6	559.699	InChI=1S/C29H45N5O6/c1-18-15-34(19(2)17-35)28(36)24-14-23(30-29(37)31-27-21(4)32-40-22(27)5)11-12-25(24)39-20(3)10-8-9-13-38-26(18)16-33(6)7/h11-12,14,18-20,26,35H,8-10,13,15-17H2,1-7H3,(H2,30,31,37)/t18-,19+,20+,26+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C	YDWJBUOXSRVMJV-FDDOMMOESA-N		chebi:24995		lincs	LSM-22481;	;formula	C29H45N5O6
chebi:100271				(2S,3R,4R)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		C1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2C#N)S(=O)(=O)C3=CC=C(C=C3)F)CO	346.378	LIAUQGYQVCFFMZ-IXDOHACOSA-N	C17H15FN2O3S	InChI=1S/C17H15FN2O3S/c18-13-6-8-14(9-7-13)24(22,23)20-15(10-19)17(16(20)11-21)12-4-2-1-3-5-12/h1-9,15-17,21H,11H2/t15-,16+,17-/m1/s1				lincs	LSM-11646;	;formula	C17H15FN2O3S
chebi:109769				2,6-difluoro-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]benzamide		355.339	C1CCC2=C(C1)C=CC(=C2)C3=NN=C(O3)NC(=O)C4=C(C=CC=C4F)F	InChI=1S/C19H15F2N3O2/c20-14-6-3-7-15(21)16(14)17(25)22-19-24-23-18(26-19)13-9-8-11-4-1-2-5-12(11)10-13/h3,6-10H,1-2,4-5H2,(H,22,24,25)	OOSXJRTZMCAXPR-UHFFFAOYSA-N	C19H15F2N3O2				lincs	LSM-21197;	;formula	C19H15F2N3O2
chebi:78726				25-azacoprostane		373.65810	(5beta)-N,N-dimethylcholan-24-amine	LJQDDVJEZIEHNY-FHNVJLOUSA-N	C[C@H](CCCN(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C26H47N/c1-19(9-8-18-27(4)5)22-13-14-23-21-12-11-20-10-6-7-16-25(20,2)24(21)15-17-26(22,23)3/h19-24H,6-18H2,1-5H3/t19-,20+,21+,22-,23+,24+,25+,26-/m1/s1	C26H47N		chebi:32876		cas	37106-88-0;	;reaxys	3140801;	;formula	C26H47N;	;pmid	21186286	2608313	3840423	21344279	6673193	12904448
chebi:57958				3-dehydro-L-threonate		C4H5O5	3-dehydro-L-threonate(1-)	(2R)-2,4-dihydroxy-3-oxobutanoate	SCSGVVIUUUPOOJ-GSVOUGTGSA-M	InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/p-1/t3-/m1/s1	3-dehydro-L-threonate anion	OCC(=O)[C@@H](O)C([O-])=O	133.07950		chebi:35973	chebi:36059		formula	C4H5O5
chebi:123612				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]-2-oxanyl]acetamide		QZPITBHLAOJJSG-MDNUFGMLSA-N	C24H30N2O6S	474.572	COC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)NC3CC4=CC=CC=C4C3	InChI=1S/C24H30N2O6S/c1-31-19-7-4-8-21(13-19)33(29,30)26-22-10-9-20(32-23(22)15-27)14-24(28)25-18-11-16-5-2-3-6-17(16)12-18/h2-8,13,18,20,22-23,26-27H,9-12,14-15H2,1H3,(H,25,28)/t20-,22+,23+/m0/s1				lincs	LSM-35054;	;formula	C24H30N2O6S
chebi:62314				beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-Cer	C51H89N2O28R	1193.28350	beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	IV(4)-beta-Gal-nLc4Cer	N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O		chebi:23073		pmid	10988247;	;formula	C51H89N2O28R
chebi:93921				LSM-4499		ZVRUDYNVKYYNCW-UHFFFAOYSA-N	CC=CC1C(C(C2=C(O1)C(=C)OC2=O)O)O	C11H12O5	224.210	InChI=1S/C11H12O5/c1-3-4-6-8(12)9(13)7-10(16-6)5(2)15-11(7)14/h3-4,6,8-9,12-13H,2H2,1H3		chebi:50523		lincs	LSM-4499;	;formula	C11H12O5
chebi:37505				anthracenetriol		anthracenetriols	C14H10O3	anthracenetriol				formula	C14H10O3
chebi:47084				3-[3-(TERT-BUTYLTHIO)-1-(4-CHLOROBENZYL)-5-(QUINOLIN-2-YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACID		InChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39)	587.17208	3-[3-(TERT-BUTYLTHIO)-1-(4-CHLOROBENZYL)-5-(QUINOLIN-2-YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACID	3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid	CC(C)(C)SC1=C(N(C2=C1C=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)CC5=CC=C(C=C5)Cl)CC(C)(C)C(=O)O	C34H35ClN2O3S	NZOONKHCNQFYCI-UHFFFAOYSA-N				pdbechem	2CS;	;lincs	LSM-6242;	;formula	C34H35ClN2O3S
chebi:112617				3-cyclohexyl-1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		C23H40N6O4	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	WMEBRZUCENJNIY-WAOWUJCRSA-N	InChI=1S/C23H40N6O4/c1-17-13-28(18(2)15-30)22(31)10-7-11-29-20(12-24-26-29)16-33-21(17)14-27(3)23(32)25-19-8-5-4-6-9-19/h12,17-19,21,30H,4-11,13-16H2,1-3H3,(H,25,32)/t17-,18+,21+/m0/s1	464.602		chebi:24995		lincs	LSM-24027;	;formula	C23H40N6O4
chebi:10790		chebi:6873		methylenediurea		methylenediurea	NH2-CO-NH-CH2-NH-CO-NH2	N,N''-methylenediurea	InChI=1S/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9)	N,N''-methanediyldiurea	NC(=O)NCNC(N)=O	N,N''-methylenebis(urea)	1-[(carbamoylamino)methyl]urea	C3H8N4O2	KQVLODRFGIKJHZ-UHFFFAOYSA-N	132.12138				cas	13547-17-6;	;beilstein	1812254;	;gmelin	694187;	;formula	C3H8N4O2
chebi:121983				N-[[4-(1-naphthalenylmethoxy)phenyl]methylideneamino]-5-nitro-2-pyridinamine		InChI=1S/C23H18N4O3/c28-27(29)20-10-13-23(24-15-20)26-25-14-17-8-11-21(12-9-17)30-16-19-6-3-5-18-4-1-2-7-22(18)19/h1-15H,16H2,(H,24,26)	SFOWSFRAUJGEOT-UHFFFAOYSA-N	398.415	C1=CC=C2C(=C1)C=CC=C2COC3=CC=C(C=C3)C=NNC4=NC=C(C=C4)[N+](=O)[O-]	C23H18N4O3				lincs	LSM-33426;	;formula	C23H18N4O3
chebi:97536				(3R,6aR,8R,10aR)-8-[2-(dimethylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)NC3=CC(=CC=C3)OC)O	C21H31N3O6	SSPYWNJKRFMGCQ-OWYHZJEWSA-N	421.488	InChI=1S/C21H31N3O6/c1-23(2)20(26)10-17-7-8-18-19(30-17)13-29-12-15(25)11-24(18)21(27)22-14-5-4-6-16(9-14)28-3/h4-6,9,15,17-19,25H,7-8,10-13H2,1-3H3,(H,22,27)/t15-,17-,18-,19+/m1/s1				lincs	LSM-8915;	;formula	C21H31N3O6
chebi:70893				N-(2-hydroxynonadecatetraenoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C41H75N2O7P		chebi:70775		formula	C41H75N2O7P
chebi:86597				Coniferin acetate		C26H32O13	CC(=O)OC/C=C/C=1C=CC(=C(C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](COC(C)=O)O2)OC(C)=O)OC(C)=O)OC(C)=O	552.1842910839999	InChI=1S/C26H32O13/c1-14(27)33-11-7-8-19-9-10-20(21(12-19)32-6)38-26-25(37-18(5)31)24(36-17(4)30)23(35-16(3)29)22(39-26)13-34-15(2)28/h7-10,12,22-26H,11,13H2,1-6H3/b8-7+/t22-,23-,24+,25-,26-/m1/s1	DMAPSYFVDPFDAL-AXHRDKQHSA-N				formula	C26H32O13
chebi:16082		chebi:9813	chebi:46260	chebi:22105	chebi:13490		UDP-alpha-D-xylose		uridine 5'-[3-(alpha-D-xylopyranosyl) dihydrogen diphosphate]	O[C@@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O	InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1	UDP-alpha-D-xylose	UDP-xylose	URIDINE-5'-DIPHOSPHATE-XYLOPYRANOSE	Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-xylopyranosyl ester	C14H22N2O16P2	DQQDLYVHOTZLOR-OCIMBMBZSA-N	Udp xylose	536.27580	UDPxylose	Uridine diphosphate xylose	UDP-D-xylose		chebi:17297		pdbechem	UDX;	;kegg	C00190	G10613;	;hmdb	HMDB01018;	;formula	C14H22N2O16P2;	;cas	3616-06-6;	;pmid	22008417	12481102	24561591	20847005	23053089;	;reaxys	101812
chebi:57689				2,2-dialkylglycine zwitterion		2,2-dialkylglycine zwitterions	73.05070	[NH3+]C([*])([*])C([O-])=O	2,2-dialkylglycine	C2H3NO2R2				formula	C2H3NO2R2
chebi:78996				(14R)-14-hydroxypentadecanoic acid		(14R)-14-hydroxypentadecanoic acid	C15H30O3	C[C@@H](O)CCCCCCCCCCCCC(O)=O	(14R)-(-)-14-hydroxypentadecanoic acid	(-)-14-hydroxypentadecanoic acid	258.39690	InChI=1S/C15H30O3/c1-14(16)12-10-8-6-4-2-3-5-7-9-11-13-15(17)18/h14,16H,2-13H2,1H3,(H,17,18)/t14-/m1/s1	ZKOKHYPUQUATDA-CQSZACIVSA-N		chebi:15904	chebi:78954		reaxys	6501675;	;formula	C15H30O3
chebi:128116				[(1R,2aS,8bS)-4-(4-methylphenyl)sulfonyl-2-(3-pyridinylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		435.541	CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]3[C@@H]([C@@H](N3CC4=CN=CC=C4)CO)C5=CC=CC=C52	InChI=1S/C24H25N3O3S/c1-17-8-10-19(11-9-17)31(29,30)27-15-22-24(20-6-2-3-7-21(20)27)23(16-28)26(22)14-18-5-4-12-25-13-18/h2-13,22-24,28H,14-16H2,1H3/t22-,23+,24+/m1/s1	C24H25N3O3S	SHQNIKSLQGYNDM-SGNDLWITSA-N		chebi:35358		lincs	LSM-39672;	;formula	C24H25N3O3S
chebi:67771				Xestoproxamine C, (rel)-		rel-(4S,12S,13S,23Z,27S,29S)-4-Methyl-1,16-diazatetracyclo[25.3.1.1(12,16).0(13,29)]dotriacont-23-ene	[H][C@@]12CC\\C=C/CCCCCCN3CC[C@@]4([H])[C@]([H])(CCCCCCC[C@H](C)CCN(C1)C[C@@]4([H])C2)C3	456.78970	C31H56N2	InChI=1S/C31H56N2/c1-27-15-11-7-6-9-13-17-29-25-32-20-14-10-5-3-2-4-8-12-16-28-23-30(31(29)19-22-32)26-33(24-28)21-18-27/h4,8,27-31H,2-3,5-7,9-26H2,1H3/b8-4-/t27-,28-,29+,30+,31-/m0/s1	ASUYCOBPLIZBDP-OBDYYNBNSA-N				pmid	21341726;	;formula	C31H56N2
chebi:61651				cholesteryl 6-O-hexanoyl-beta-D-galactoside		CLGXFDGYJMSPIK-ZREMQSMSSA-N	cholest-5-en-3beta-yl 6-O-hexanoyl-beta-D-galactopyranoside	ACGal C6	646.93710	InChI=1S/C39H66O7/c1-7-8-9-13-33(40)44-23-32-34(41)35(42)36(43)37(46-32)45-27-18-20-38(5)26(22-27)14-15-28-30-17-16-29(25(4)12-10-11-24(2)3)39(30,6)21-19-31(28)38/h14,24-25,27-32,34-37,41-43H,7-13,15-23H2,1-6H3/t25-,27+,28+,29-,30+,31+,32-,34+,35+,36-,37-,38+,39-/m1/s1	cholest-5-en-3beta-yl 6-O-hexanoyl-beta-D-galactoside	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C	C39H66O7	cholesteryl 6-O-hexanoyl-beta-D-galactopyranoside		chebi:61629	chebi:87656		pmid	20143357;	;formula	C39H66O7;	;reaxys	20379965
chebi:75804				pppA2'p5'A2'p5'A2'p5'A2'p5'4A		1824.00480	YWWQDENYASIBJG-WQEBYJRHSA-N	InChI=1S/C50H64N25O37P7/c51-36-21-41(61-6-56-36)71(11-66-21)46-31(81)26(76)16(102-46)1-97-114(85,86)107-32-27(77)17(103-47(32)72-12-67-22-37(52)57-7-62-42(22)72)2-98-115(87,88)108-33-28(78)18(104-48(33)73-13-68-23-38(53)58-8-63-43(23)73)3-99-116(89,90)109-34-29(79)19(105-49(34)74-14-69-24-39(54)59-9-64-44(24)74)4-100-117(91,92)110-35-30(80)20(5-101-118(93,94)112-119(95,96)111-113(82,83)84)106-50(35)75-15-70-25-40(55)60-10-65-45(25)75/h6-20,26-35,46-50,76-81H,1-5H2,(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H2,51,56,61)(H2,52,57,62)(H2,53,58,63)(H2,54,59,64)(H2,55,60,65)(H2,82,83,84)/t16-,17-,18-,19-,20-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,46-,47-,48-,49-,50-/m1/s1	ppp(A2'p5')4A	C50H64N25O37P7	5'-triphosphoadenylyl-2',5'-adenylyl-2',5'-adenylyl-2',5'-adenylyl-2',5'-adenosine	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@H](O)[C@@H](COP(O)(=O)O[C@@H]3[C@H](O)[C@@H](COP(O)(=O)O[C@@H]4[C@H](O)[C@@H](COP(O)(=O)O[C@@H]5[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]5n5cnc6c(N)ncnc56)O[C@H]4n4cnc5c(N)ncnc45)O[C@H]3n3cnc4c(N)ncnc34)O[C@H]2n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O				pmid	6181514;	;formula	C50H64N25O37P7
chebi:91360				N-[4-[2-ethyl-4-(3-methylphenyl)-5-thiazolyl]-2-pyridinyl]benzamide		HEKAIDKUDLCBRU-UHFFFAOYSA-N	399.510	InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28)	CCC1=NC(=C(S1)C2=CC(=NC=C2)NC(=O)C3=CC=CC=C3)C4=CC(=CC=C4)C	C24H21N3OS		chebi:22702		lincs	LSM-1060;	;formula	C24H21N3OS
chebi:131005				(2S,3R)-2-(hydroxymethyl)-3-phenyl-N-propyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide		YGYMJHANAHVBIU-WOJBJXKFSA-N	InChI=1S/C22H28N4O2/c1-2-11-24-21(28)25-15-22(16-25)20(17-8-4-3-5-9-17)19(14-27)26(22)13-18-10-6-7-12-23-18/h3-10,12,19-20,27H,2,11,13-16H2,1H3,(H,24,28)/t19-,20-/m1/s1	C22H28N4O2	CCCNC(=O)N1CC2(C1)[C@@H]([C@H](N2CC3=CC=CC=N3)CO)C4=CC=CC=C4	380.484				lincs	LSM-42553;	;formula	C22H28N4O2
chebi:104699				N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		589.746	SCSZUZCJLHTTSJ-TUEWKVEFSA-N	InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h6-8,12-15,17,21-23,28,31,34H,9-11,16,18-20H2,1-5H3/t21-,22+,23+,28+/m0/s1	C30H43N3O7S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-16062;	;formula	C30H43N3O7S
chebi:58763				N-(3-carboxylatopropanoyl)-L-glutamate(3-)		N-(3-carboxylatopropanoyl)-L-glutamate	244.17820	InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-3/t5-/m0/s1	[O-]C(=O)CC[C@H](NC(=O)CCC([O-])=O)C([O-])=O	C9H10NO7	JCNBNOQGFSXOML-YFKPBYRVSA-K		chebi:27092		formula	C9H10NO7
chebi:89788				DG(20:3(5Z,8Z,11Z)/20:4(5Z,8Z,11Z,14Z)/0:0)		Diacylglycerol	667.015	Diglyceride	(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	WMBZHTUZIIZBIP-CAFLKJCSSA-N	Diacylglycerol(40:7)	DG(20:3/20:4)	DAG(40:7)	C43H70O5	InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,23-26,29-32,41,44H,3-11,13,15-16,21-22,27-28,33-40H2,1-2H3/b14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-/m0/s1	Diacylglycerol(20:3w9/20:4w6)	DAG(20:3w9/20:4w6)	Diacylglycerol(20:3/20:4)	DG(20:3w9/20:4w6)	DG(40:7)	DAG(20:3n9/20:4n6)	1-Meadoyl-2-arachidonoyl-sn-glycerol	O(C[C@](CO)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])C(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O	DG(20:3n9/20:4n6)	Diacylglycerol(20:3n9/20:4n6)	DAG(20:3/20:4)		chebi:18035		hmdb	HMDB07460;	;pmid	20671299;	;formula	C43H70O5
chebi:116059				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		LSBAXAJPBMYKOG-GUXCAODWSA-N	C21H35N3O5S	441.587	InChI=1S/C21H35N3O5S/c1-7-10-24-12-15(2)20(28-5)13-23(4)21(25)18-9-8-17(22-30(6,26)27)11-19(18)29-14-16(24)3/h8-9,11,15-16,20,22H,7,10,12-14H2,1-6H3/t15-,16+,20+/m1/s1	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C		chebi:24995		lincs	LSM-27515;	;formula	C21H35N3O5S
chebi:58847				N,N-dihydroxytrihomomethioninate		222.28200	2-(dihydroxyamino)-7-(methylsulfanyl)heptanoate	C8H16NO4S	PBLLFERESQOVTJ-UHFFFAOYSA-M	CSCCCCCC(N(O)O)C([O-])=O	InChI=1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)/p-1		chebi:59699		formula	C8H16NO4S
chebi:62168				N-acetyl-D-mannosamine 6-phosphate		N-Acetylmannosamine 6-phosphate	2-acetamido-2-deoxy-6-O-phosphono-D-mannose	InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5+,6-,7-,8?/m1/s1	2-acetamido-2-deoxy-6-O-phosphono-D-mannopyranose	CC(=O)N[C@@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O	2-(acetylamino)-2-deoxy-6-O-phosphono-D-mannopyranose	C8H16NO9P	301.18770	2-acetamido-2-deoxy-D-mannopyranose 6-(dihydrogen phosphate)	BRGMHAYQAZFZDJ-ZTVVOAFPSA-N		chebi:62169		kegg	C04257;	;knapsack	C00019582;	;reaxys	7860293;	;formula	C8H16NO9P;	;pmid	11270821
chebi:109628				2-(2-methoxyanilino)-N'-[(6-oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]acetohydrazide		C19H21N3O3	COC1=CC=CC=C1NCC(=O)NNC=C2C=CC=C(C2=O)CC=C	ZCVLEVWZCHVKKG-UHFFFAOYSA-N	339.389	InChI=1S/C19H21N3O3/c1-3-7-14-8-6-9-15(19(14)24)12-21-22-18(23)13-20-16-10-4-5-11-17(16)25-2/h3-6,8-12,20-21H,1,7,13H2,2H3,(H,22,23)				lincs	LSM-21056;	;formula	C19H21N3O3
chebi:106982				N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		596.759	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	C33H48N4O6	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24+,25-,30-/m1/s1	DXYWKCBATINIRK-FJRSXGRASA-N		chebi:24995		lincs	LSM-18336;	;formula	C33H48N4O6
chebi:60302				L-thyroxine(1-)		InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/p-1/t12-/m0/s1	XUIIKFGFIJCVMT-LBPRGKRZSA-M	L-thyroxine anion	N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O	(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propionate	775.86210	levothyroxine anion	C15H10I4NO4	levothyroxine(1-)	(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate		chebi:33558	chebi:35757		pmid	17634708;	;formula	C15H10I4NO4
chebi:119832				4-methoxy-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide		C17H17Cl3N2O2	InChI=1S/C17H17Cl3N2O2/c1-11-3-7-13(8-4-11)21-16(17(18,19)20)22-15(23)12-5-9-14(24-2)10-6-12/h3-10,16,21H,1-2H3,(H,22,23)	CC1=CC=C(C=C1)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(C=C2)OC	387.689	QMHLSTUDRCXMAA-UHFFFAOYSA-N		chebi:22702		lincs	LSM-31276;	;formula	C17H17Cl3N2O2
chebi:35125				hypomanganic acid		trihydroxidooxidomanganese	LVCIDEMNVARSJY-UHFFFAOYSA-K	tetraoxomanganic(3-) acid	[H]O[Mn](=O)(O[H])O[H]	manganic(V) acid	trihydrogen(tetraoxidomanganate)	121.95947	InChI=1S/Mn.3H2O.O/h;3*1H2;/q+3;;;;/p-3	[MnO(OH)3]	H3MnO4				gmelin	277887;	;formula	H3MnO4
chebi:133226				4-acetylphenyl hydrogen sulfate		p-acetylphenyl hydrogen sulfate	4-acetylphenol hydrogen sulfate	C8H8O5S	p-acetylphenol sulfate	p-acetylphenyl sulfate	4-acetylphenyl hydrogen sulfate	4-acetylphenol sulfate	HOFGLAYWQRGTKC-UHFFFAOYSA-N	C=1C(=CC=C(C1)OS(O)(=O)=O)C(=O)C	InChI=1S/C8H8O5S/c1-6(9)7-2-4-8(5-3-7)13-14(10,11)12/h2-5H,1H3,(H,10,11,12)	216.213	4-acetylphenyl sulfate		chebi:37919	chebi:22187		reaxys	1967323;	;formula	C8H8O5S
chebi:84535				1-eicosyl-2-linolenyl-sn-glycero-3-phosphoethanolamine		(23R)-29-amino-26-hydroxy-26-oxido-21,25,27-trioxa-26lambda(5)-phosphanonacosan-23-yl (9Z,12Z)-octadeca-9,12-dienoate	PE(O-20:0/18:2(9Z,12Z))	InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h12,14,18,22,42H,3-11,13,15-17,19-21,23-41,44H2,1-2H3,(H,46,47)/b14-12-,22-18-/t42-/m1/s1	1-eicosyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine	758.10330	PE(O-20:0/18:2)	FUOWNRULQZKEKD-VSMMPPDLSA-N	CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	C43H84NO7P		chebi:36712		formula	C43H84NO7P;	;lipid_maps_instance	LMGP02020073
chebi:30823		chebi:14684	chebi:25663		oleate		ZQPPMHVWECSIRJ-KTKRTIGZSA-M	C18H33O2	CCCCCCCC\\C=C/CCCCCCCC([O-])=O	(Z)-9-octadecenoic acid, ion(1-)	(9Z)-octadecenoate	Oleat	(9Z)-octadec-9-enoate	281.45342	cis-9-octadecenoate	oleic acid anion	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9-		chebi:132944		beilstein	1913148;	;formula	C18H33O2;	;gmelin	344067;	;cas	115-06-0;	;reaxys	1913148;	;pmid	12429352
chebi:70095				1-[(2E,4E)-7-(3,4-methylenedioxyphenyl)-2,4-heptadienoyl]pyrrolidine		IODPUHWFWZSHCM-AIWOWGKTSA-N	InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-2,4,8-10,13H,3,5-7,11-12,14H2/b2-1+,8-4+	299.36420	O=C(\\C=C\\C=C\\CCc1ccc2OCOc2c1)N1CCCC1	C18H21NO3				pmid	21158422;	;formula	C18H21NO3
chebi:65918				fucodiphloroethol G		Oc1cc(O)c(Oc2cc(O)cc(O)c2Oc2cc(O)cc(O)c2-c2c(O)cc(O)cc2O)c(O)c1	C24H18O12	InChI=1S/C24H18O12/c25-9-1-13(29)21(14(30)2-9)22-15(31)3-11(27)7-19(22)35-24-18(34)6-12(28)8-20(24)36-23-16(32)4-10(26)5-17(23)33/h1-8,25-34H	DUSGAYNDQIKXHD-UHFFFAOYSA-N	498.39250	6'-[2,4-dihydroxy-6-(2,4,6-trihydroxyphenoxy)phenoxy]biphenyl-2,2',4,4',6-pentol		chebi:35618		agr	IND44221916;	;reaxys	20009564;	;formula	C24H18O12;	;pmid	19053379	19201199
chebi:67527				prenylterphenyllin B		COc1cc(-c2ccc(O)c(CC=C(C)C)c2)c(OC)c(O)c1-c1ccc(O)cc1	InChI=1S/C25H26O5/c1-15(2)5-6-18-13-17(9-12-21(18)27)20-14-22(29-3)23(24(28)25(20)30-4)16-7-10-19(26)11-8-16/h5,7-14,26-28H,6H2,1-4H3	3',6'-dimethoxy-3''-(3-methylbut-2-en-1-yl)-1,1':4',1''-terphenyl-2',4,4''-triol	IWVBXHCTGZHCPU-UHFFFAOYSA-N	C25H26O5	406.47090		chebi:51681		reaxys	21577512;	;formula	C25H26O5;	;pmid	21486068
chebi:90372				succinic acid-d4		C4H6O4	118.088	2,2,3,3-tetradeuteriosuccinic acid	InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/i1D2,2D2	((2)H4)butanedioic acid	succinic acid-2,2,3,3-d4	C(C(C(C(=O)O)([2H])[2H])([2H])[2H])(O)=O	KDYFGRWQOYBRFD-LNLMKGTHSA-N		chebi:28383	chebi:66873		reaxys	1781784;	;formula	C4H6O4
chebi:32033				potassium 4-hydroxy-3-methoxybenzene-1-sulfonate		QFRKWSPTCBGLSU-UHFFFAOYSA-M	Potassium 4-guaiacolsulfonate	InChI=1S/C7H8O5S.K/c1-12-7-4-5(13(9,10)11)2-3-6(7)8;/h2-4,8H,1H3,(H,9,10,11);/q;+1/p-1	242.29100	Sulfogaiacol	Monopotassium 4-hydroxy-3-methoxybenzenesulphonate	potassium 4-hydroxy-3-methoxybenzenesulfonate	Potassium guaiacolsulfonate	4-Hydroxy-3-methyoxybenzenesulfonic acid, potassium salt	[K+].COc1cc(ccc1O)S([O-])(=O)=O	C7H7KO5S	potassium 4-hydroxy-3-methoxybenzene-1-sulfonate	Monopotassium 4-hydroxy-3-methoxybenzenesulfonate				kegg	D01610;	;formula	C7H7KO5S;	;cas	16241-25-1	1321-14-8;	;patent	US2008085312	US2010041759;	;pmid	758448	237875	6491940	21238758	3624174;	;reaxys	3764215
chebi:52897				sphingosylphosphocholine acid		Sphingosyl-phosphocholine	Sphing-4-enine-1-phosphocholine	sphingosylphosphocholine acid	465.62730	sphingosylphosphocholine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)COP(O)(=O)OCC[N+](C)(C)C	2-{[{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}(hydroxy)phosphoryl]oxy}-N,N,N-trimethylethanaminium	C23H50N2O5P	JLVSPVFPBBFMBE-HXSWCURESA-O	InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1		chebi:35786	chebi:36700	chebi:35267		kegg	C03640;	;formula	C23H50N2O5P
chebi:107484				4-amino-N-[[5-(2,4-dimethyl-5-nitrophenyl)-2-furanyl]methylideneamino]-1,2,5-oxadiazole-3-carboxamide		InChI=1S/C16H14N6O5/c1-8-5-9(2)12(22(24)25)6-11(8)13-4-3-10(26-13)7-18-19-16(23)14-15(17)21-27-20-14/h3-7H,1-2H3,(H2,17,21)(H,19,23)	JAVCTDZUTOKGRG-UHFFFAOYSA-N	CC1=CC(=C(C=C1C2=CC=C(O2)C=NNC(=O)C3=NON=C3N)[N+](=O)[O-])C	370.320	C16H14N6O5				lincs	LSM-18839;	;formula	C16H14N6O5
chebi:116775				1-(1,3-benzodioxol-5-yl)-3-[4-(4-hydroxyphenyl)-1-piperazinyl]pyrrolidine-2,5-dione		C1CN(CCN1C2CC(=O)N(C2=O)C3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)O	InChI=1S/C21H21N3O5/c25-16-4-1-14(2-5-16)22-7-9-23(10-8-22)17-12-20(26)24(21(17)27)15-3-6-18-19(11-15)29-13-28-18/h1-6,11,17,25H,7-10,12-13H2	395.409	C21H21N3O5	HCDXVMSPZKAKIN-UHFFFAOYSA-N				lincs	LSM-28227;	;formula	C21H21N3O5
chebi:83956				cladoniamide		cladoniamides		chebi:35618		pmid	18646774	21876764;	;formula	
chebi:98814				N-[(2R,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(1-piperidinyl)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-thiophenecarboxamide		497.609	InChI=1S/C26H31N3O5S/c1-28-20-9-8-18(15-24(30)29-11-3-2-4-12-29)34-22(20)16-33-21-10-7-17(14-19(21)26(28)32)27-25(31)23-6-5-13-35-23/h5-7,10,13-14,18,20,22H,2-4,8-9,11-12,15-16H2,1H3,(H,27,31)/t18-,20-,22+/m1/s1	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CS4)CC(=O)N5CCCCC5	IFOOEWPAOUEVPY-UZKOGDIHSA-N	C26H31N3O5S				lincs	LSM-10193;	;formula	C26H31N3O5S
chebi:254496		chebi:59032		7,12-dimethyltetraphene		6,7-Dimethyl-1,2-benzanthracene	7,12-dimethylbenzo[a]anthracene	DMBA	7,12-Dimethylbenzanthrancene	Cc1c2ccccc2c(C)c2c1ccc1ccccc21	7,12-Dimethylbenz(a)anthracene	7,12-DMBA	1,4-Dimethyl-2,3-benzphenanthrene	256.34100	7,12-Dimethyl-1:2-benz(a)anthracene	InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3	9,10-Dimethyl-1,2-benzanthrazen	C20H16	7,12-Dimethyl-1,2-benzanthracene	9,10-Dimethyl-1,2-benzanthracene	9,10-Dimethylbenz(a)anthracene	ARSRBNBHOADGJU-UHFFFAOYSA-N	7,12-Dimethylbenzanthracene				cas	57-97-6;	;lincs	LSM-37159;	;kegg	C19488;	;formula	C20H16;	;gmelin	263937;	;beilstein	1912135;	;pmid	7561049	18992763	16020197	11488430	12839762
chebi:129754				[(2R,3S)-1-(cyclopropylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(2-fluorophenyl)methanone		QHMZMKOJUGPHNS-SFTDATJTSA-N	InChI=1S/C23H25FN2O2/c24-19-9-5-4-8-18(19)22(28)25-14-23(15-25)21(17-6-2-1-3-7-17)20(13-27)26(23)12-16-10-11-16/h1-9,16,20-21,27H,10-15H2/t20-,21-/m0/s1	C1CC1CN2[C@H]([C@@H](C23CN(C3)C(=O)C4=CC=CC=C4F)C5=CC=CC=C5)CO	C23H25FN2O2	380.456				lincs	LSM-41305;	;formula	C23H25FN2O2
chebi:47010				L-ribopyranose		O[C@H]1COC(O)[C@@H](O)[C@H]1O	(3S,4S,5S)-tetrahydro-2H-pyran-2,3,4,5-tetrol	SRBFZHDQGSBBOR-OWMBCFKOSA-N	L-ribopyranose	150.12990	C5H10O5	InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m0/s1		chebi:47007	chebi:46997		beilstein	1904860;	;formula	C5H10O5
chebi:88983				TG(18:1(9Z)/14:0/18:1(9Z))[iso3]		Tracylglycerol(18:1n9/14:0/18:1n9)	TAG(18:1w9/14:0/18:1w9)	Tracylglycerol(18:1/14:0/18:1)	Tracylglycerol(18:1w9/14:0/18:1w9)	831.344	TG(50:2)	TAG(18:1n9/14:0/18:1n9)	Triacylglycerol	InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h24-27,50H,4-23,28-49H2,1-3H3/b26-24-,27-25-	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\CCCCCCCC)=O	TG(18:1n9/14:0/18:1n9)	TG(18:1/14:0/18:1)	3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propyl (9Z)-octadec-9-enoate	DDNSMJIEBXEPOS-DSOYXUETSA-N	TG(18:1w9/14:0/18:1w9)	1-Oleoyl-2-myristoyl-3-oleoyl-glycerol	C53H98O6	TAG(50:2)	TAG(18:1/14:0/18:1)	Triglyceride	Tracylglycerol(50:2)		chebi:17855		hmdb	HMDB10448;	;pmid	20671299;	;formula	C53H98O6
chebi:4834				Erioflorin methacrylate		C23H28O7	Erioflorin methacrylate	CC(=C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](OC(=O)C(C)=C)\\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12	DFCLHINCVSRYBX-FVQSLUMHSA-N	416.465	InChI=1S/C23H28O7/c1-11(2)20(24)27-15-9-18-23(7,30-18)10-17(29-21(25)12(3)4)19-14(6)22(26)28-16(19)8-13(15)5/h8,15-19H,1,3,6,9-10H2,2,4-5,7H3/b13-8-/t15-,16+,17+,18+,19-,23+/m0/s1		chebi:73011		cas	50816-66-5;	;kegg	C09413;	;knapsack	C00003261;	;formula	C23H28O7
chebi:75045				dabrafenib		C23H20F3N5O2S2	InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)	BFSMGDJOXZAERB-UHFFFAOYSA-N	CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(s1)-c1ccnc(N)n1	N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide	519.56200	dabrafenib		chebi:35358		wikipedia	Dabrafenib;	;lincs	LSM-6303;	;kegg	D10064;	;formula	C23H20F3N5O2S2;	;cas	1195765-45-7;	;patent	WO2011047238;	;pmid	23709751	23515890	23608920	23656699	23249624	23317446	23552670	23237741	23846776	23714462	23276366	23537694	23870055	23290787	23833299	22981500	23470635	23403819	23881668	23795808	23807941	23617957	23844038	23463215	23621583;	;reaxys	19689971
chebi:117514				2-[(1R,3S,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		C28H35N3O6	InChI=1S/C28H35N3O6/c1-35-23-9-5-2-6-17(23)15-29-26(33)14-20-13-22-21-12-19(31-28(34)30-18-7-3-4-8-18)10-11-24(21)37-27(22)25(16-32)36-20/h2,5-6,9-12,18,20,22,25,27,32H,3-4,7-8,13-16H2,1H3,(H,29,33)(H2,30,31,34)/t20-,22-,25+,27+/m0/s1	DFSRPXMSRAMRJF-ZTQIFVIOSA-N	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5	509.595				lincs	LSM-28963;	;formula	C28H35N3O6
chebi:108623				1-cyclohexyl-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		UULCDSMPFJBLQO-YVHKJVDXSA-N	C24H38N4O4	446.584	InChI=1S/C24H38N4O4/c1-16-14-28(17(2)15-29)23(30)12-18-11-20(9-10-21(18)32-22(16)13-25-3)27-24(31)26-19-7-5-4-6-8-19/h9-11,16-17,19,22,25,29H,4-8,12-15H2,1-3H3,(H2,26,27,31)/t16-,17-,22+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CNC)[C@H](C)CO		chebi:35618		lincs	LSM-20023;	;formula	C24H38N4O4
chebi:58540				(Kdo)2-lipid A(6-)		DIXUKJUHGLIZGU-OIPVZEHTSA-H	2232.67080	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphonato-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphonato-alpha-D-glucopyranose	alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid A	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O	C110H196N2O39P2	InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-6/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1		chebi:62643	chebi:63551	chebi:28965		formula	C110H196N2O39P2
chebi:76437				(3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriacontatetraenoyl-CoA(4-)		(R)-3-hydroxy-(21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA(4-)	D-3-hydroxy-(21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA(4-)	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(3R)-hydroxy-(21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA	InChI=1S/C57H98N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h8-9,11-12,14-15,17-18,43-46,50-52,56,65,68-69H,4-7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-4/b9-8-,12-11-,15-14-,18-17-/t45-,46-,50-,51-,52+,56-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriaconta-21,24,27,30-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(R)-3-OH-C36:4(omega-6)-CoA(4-)	(R)-3-hydroxy-(21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-coenzyme A(4-)	1290.37900	MIEDBYSONFBPDU-CJBYYQFHSA-J	(3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriacontatetraenoyl-coenzyme A(4-)	C57H94N7O18P3S		chebi:84948	chebi:57319	chebi:65102		formula	C57H94N7O18P3S
chebi:110584				2-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		485.577	InChI=1S/C25H35N5O5/c1-17-11-30(12-19-9-26-16-27-10-19)18(2)14-35-22-7-6-20(28-24(31)15-33-4)8-21(22)25(32)29(3)13-23(17)34-5/h6-10,16-18,23H,11-15H2,1-5H3,(H,28,31)/t17-,18-,23+/m1/s1	LMAOWKPBCKGOJC-PNCHPQGNSA-N	C25H35N5O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3		chebi:24995		lincs	LSM-22029;	;formula	C25H35N5O5
chebi:60828				streptothricin D		[H][C@]12N\\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN	InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(46)37-8-2-5-16(34)11-21(47)38-9-3-6-17(35)12-22(48)40-25-26(49)27(53-30(36)51)19(14-44)52-29(25)43-31-41-23-18(45)13-39-28(50)24(23)42-31/h15-19,23-27,29,44-45,49H,1-14,32-35H2,(H2,36,51)(H,37,46)(H,38,47)(H,39,50)(H,40,48)(H2,41,42,43)/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,29+/m0/s1	758.86660	racemomycin B	antibiotic OP 2C	WUJTXMVGXDQPNN-OTQKCRDJSA-N	2-{[(3S)-3-amino-6-{[(3S)-3-amino-6-{[(3S)-3,6-diaminohexanoyl]amino}hexanoyl]amino}hexanoyl]amino}-4-O-carbamoyl-2-deoxy-N-[(3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]-beta-D-gulopyranosylamine	C31H58N12O10		chebi:26789		cas	3776-37-2;	;pmid	19897889	16641084;	;formula	C31H58N12O10
chebi:67450				ananolignan M		C32H40O10	584.65400	COc1cc2[C@H](OC(=O)C(\\C)=C/C)[C@@H](C)[C@@H](C)[C@@H](OC(=O)C(C)C)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC	InChI=1S/C32H40O10/c1-11-16(4)32(34)42-26-18(6)17(5)25(41-31(33)15(2)3)20-13-22-28(40-14-39-22)30(38-10)24(20)23-19(26)12-21(35-7)27(36-8)29(23)37-9/h11-13,15,17-18,25-26H,14H2,1-10H3/b16-11-/t17-,18+,25-,26-/m1/s1	BEKCLGHIGPWWEG-KDTPNPLXSA-N	(5R,6S,7R,8R)-8-(isobutyryloxy)-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl (2Z)-2-methylbut-2-enoate		chebi:35618	chebi:51702		pmid	21381710;	;formula	C32H40O10;	;reaxys	21534268
chebi:87986				p-tolyl beta-D-glucuronide		p-Cresyl-beta-D-glucuronide	Cresol glucuronide	(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenoxy)oxane-2-carboxylic acid	p-Cresol glucuronide	O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C)C(O)=O	p-Cresylglucuronide	C13H16O7	4-methylphenyl beta-D-glucopyranosiduronic acid	Cresylglucuronide	InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13+/m0/s1	JPAUCQAJHLSMQW-XPORZQOISA-N	284.262	p-Cresyl glucuronide	Cresyl glucuronide		chebi:24302		cas	17680-99-8;	;hmdb	HMDB11686;	;pmid	19961175	23826225	22520047	25131851	16337285	22089538	21620604	15314235	19810771;	;formula	C13H16O7;	;reaxys	30764
chebi:32787				tyrosinyl radical cation		InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/q+1	tyrosine(.1+)	tyrosine radical cation	181.18858	tyrosine cation radical	C9H11NO3	[4-(2-amino-2-carboxyethyl)phenyl]oxidaniumyl	MULVJZGDDYHMNG-UHFFFAOYSA-N	NC(Cc1ccc([OH+])cc1)C(O)=O				beilstein	8630624;	;formula	C9H11NO3
chebi:125985				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(2-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide		391.462	CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CC=CC=N3)O	InChI=1S/C20H29N3O5/c1-2-8-22-19(25)10-15-6-7-17-18(28-15)13-27-12-14(24)11-23(17)20(26)16-5-3-4-9-21-16/h3-5,9,14-15,17-18,24H,2,6-8,10-13H2,1H3,(H,22,25)/t14-,15+,17-,18+/m1/s1	GUUCMTFKPISCEI-ATLSCFEFSA-N	C20H29N3O5		chebi:26420	chebi:33859		lincs	LSM-37552;	;formula	C20H29N3O5
chebi:86249				iron dichloride tetrahydrate		FeCl2.4H2O	Iron(2+) chloride, tetrahydrate	Ferrous chloride, tetrahydrate	InChI=1S/2ClH.Fe.4H2O/h2*1H;;4*1H2/q;;+2;;;;/p-2	dichloroiron--water (1/4)	Iron chloride tetrahydrate	O.O.O.O.Cl[Fe]Cl	Cl2FeH8O4	Iron (II) chloride, tetrahydrate	WSSMOXHYUFMBLS-UHFFFAOYSA-L	198.81200				wikipedia	Iron(II)_chloride;	;cas	13478-10-9;	;reaxys	15675997;	;formula	Cl2FeH8O4
chebi:106726				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CC=CC=N3	CZFNYPFIGBHAGJ-YTZAWJCFSA-N	InChI=1S/C26H34N4O5/c1-17-14-30(25(32)13-20-8-6-7-11-27-20)18(2)16-35-23-12-21(28-19(3)31)9-10-22(23)26(33)29(4)15-24(17)34-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,28,31)/t17-,18+,24+/m1/s1	482.573	C26H34N4O5		chebi:24995		lincs	LSM-18082;	;formula	C26H34N4O5
chebi:94245				3-(3-oxo-1,2-benzothiazol-2-yl)-N-(phenylmethyl)benzamide		C1=CC=C(C=C1)CNC(=O)C2=CC(=CC=C2)N3C(=O)C4=CC=CC=C4S3	360.431	InChI=1S/C21H16N2O2S/c24-20(22-14-15-7-2-1-3-8-15)16-9-6-10-17(13-16)23-21(25)18-11-4-5-12-19(18)26-23/h1-13H,14H2,(H,22,24)	C21H16N2O2S	OVZKCFIPHFFYBJ-UHFFFAOYSA-N		chebi:22702		lincs	LSM-4868;	;formula	C21H16N2O2S
chebi:16892		chebi:20312	chebi:1781	chebi:43206	chebi:11957		4-amino-5-hydroxymethyl-2-methylpyrimidine		4-amino-5-hydroxymethyl-2-methylpyrimidine	4-Amino-5-hydroxymethyl-2-methylpyrimidine	InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)	(4-amino-2-methylpyrimidin-5-yl)methanol	Pyramin	139.15520	4-Amino-2-methyl-5-pyrimidinemethanol	4-amino-2-methyl-5-pyrimidinemethanol	VUTBELPREDJDDH-UHFFFAOYSA-N	Cc1ncc(CO)c(N)n1	2-methyl-4-amino-5-hydroxymethylpyrimidine	Pyramine	C6H9N3O	4-amino-2-methyl-5-hydroxymethylpyrimidine	Toxopyrimidine	Atoxopyrimidine		chebi:33857		pmid	16497163;	;pdbechem	HMH;	;kegg	C01279;	;formula	C6H9N3O;	;cas	73-67-6;	;drugbank	DB02022;	;metacyc	HMP;	;knapsack	C00007494;	;reaxys	126858
chebi:82202				Fenuron-TCA		XDWSZOWLJIWERG-UHFFFAOYSA-N	Fenuron TCA	InChI=1S/C9H12N2O.C2HCl3O2/c1-11(2)9(12)10-8-6-4-3-5-7-8;3-2(4,5)1(6)7/h3-7H,1-2H3,(H,10,12);(H,6,7)	C11H13Cl3N2O3	327.59200	[O-]C(=O)C(Cl)(Cl)Cl.C[NH+](C)C(=O)Nc1ccccc1				cas	4482-55-7;	;kegg	C19077;	;formula	C11H13Cl3N2O3
chebi:68592				eurysterol A(1-)		513.70700	MWTQCWZOXMULHF-QZSJCTLHSA-M	C27H45O7S	eurysterol A sulfate(1-)	[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]34CC[C@@H](C[C@]3(O)[C@H](O)C[C@@]21OC4)OS([O-])(=O)=O)[C@H](C)CCCC(C)C	eurysterol A sulfate anion	(3beta,5alpha,6beta)-5,6-dihydroxy-8,19-epoxycholestan-3-yl sulfate	InChI=1S/C27H46O7S/c1-17(2)6-5-7-18(3)20-8-9-21-24(20,4)12-11-22-25-13-10-19(34-35(30,31)32)14-27(25,29)23(28)15-26(21,22)33-16-25/h17-23,28-29H,5-16H2,1-4H3,(H,30,31,32)/p-1/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27+/m1/s1		chebi:58958		formula	C27H45O7S
chebi:74117				2-hydroxybehenoyl-CoA(4-)		2-hydroxydocosanoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxydocosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	2-OH-docosanoyl-CoA(4-)	2-hydroxybehenoyl-coenzyme A	2-hydroxydocosanoyl-CoA(4-)	2-OH-behenoyl-CoA(4-)	2-OH-C22:0-CoA(4-)	1102.07000	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(51)42(56)72-26-25-45-33(52)23-24-46-40(55)37(54)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-36(67-69(57,58)59)35(53)41(66-32)50-30-49-34-38(44)47-29-48-39(34)50/h29-32,35-37,41,51,53-54H,4-28H2,1-3H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t31?,32-,35-,36-,37+,41-/m1/s1	TXHBQUJRFDOFJT-FBLBILBLSA-J	C43H74N7O18P3S	2-hydroxydocosanoyl-CoA		chebi:84948	chebi:77636		formula	C43H74N7O18P3S
chebi:115874				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		391.505	C21H33N3O4	InChI=1S/C21H33N3O4/c1-6-7-20(25)23-16-8-9-18-17(10-16)21(26)24(4)12-19(27-5)14(2)11-22-15(3)13-28-18/h8-10,14-15,19,22H,6-7,11-13H2,1-5H3,(H,23,25)/t14-,15+,19-/m0/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@@H]([C@H](CN(C2=O)C)OC)C)C	NNLGSVIPEFKMPH-KHYOSLBOSA-N		chebi:24995		lincs	LSM-27331;	;formula	C21H33N3O4
chebi:93841				N-(4-ethoxyphenyl)-2-[(6-phenyl-4-thieno[2,3-d]pyrimidinyl)thio]propanamide		435.565	CCOC1=CC=C(C=C1)NC(=O)C(C)SC2=NC=NC3=C2C=C(S3)C4=CC=CC=C4	InChI=1S/C23H21N3O2S2/c1-3-28-18-11-9-17(10-12-18)26-21(27)15(2)29-22-19-13-20(16-7-5-4-6-8-16)30-23(19)25-14-24-22/h4-15H,3H2,1-2H3,(H,26,27)	C23H21N3O2S2	LDDHFKHHSOMSPZ-UHFFFAOYSA-N				lincs	LSM-4392;	;formula	C23H21N3O2S2
chebi:3496				cefoselis		ZINFAXPQMLDEEJ-GFVOIPPFSA-N	CO\\N=C(/C(=O)N[C@H]1[C@H]2SCC(Cn3ccc(=N)n3CCO)=C(N2C1=O)C(O)=O)c1csc(N)n1	InChI=1S/C19H22N8O6S2/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28/h2-3,8,13,17,20,28H,4-7H2,1H3,(H2,21,22)(H,23,29)(H,31,32)/b20-11?,24-12-/t13-,17-/m1/s1	522.561	Cefoselis	C19H22N8O6S2		chebi:23066		cas	122841-10-5;	;kegg	D07646	C11210;	;formula	C19H22N8O6S2
chebi:112609				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylmethanesulfonamide		C17H31N5O5S	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	417.525	InChI=1S/C17H31N5O5S/c1-13-9-21(14(2)11-23)17(24)6-5-7-22-15(8-18-19-22)12-27-16(13)10-20(3)28(4,25)26/h8,13-14,16,23H,5-7,9-12H2,1-4H3/t13-,14+,16-/m0/s1	KPZGSTQZFNZEDR-LZWOXQAQSA-N		chebi:24995		lincs	LSM-24019;	;formula	C17H31N5O5S
chebi:109889				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3=CC=CC=C3)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	InChI=1S/C30H37N3O5/c1-21-18-33(22(2)20-34)30(36)26-16-24(11-7-10-23-8-5-4-6-9-23)17-31-28(26)38-27(21)19-32(3)29(35)25-12-14-37-15-13-25/h4-6,8-9,16-17,21-22,25,27,34H,10,12-15,18-20H2,1-3H3/t21-,22+,27-/m0/s1	NEJWGONYBYROJQ-XXAUWVGASA-N	C30H37N3O5	519.633		chebi:35618		lincs	LSM-21317;	;formula	C30H37N3O5
chebi:101100				2-[(1S,3R,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=C5F	497.560	MSBIHNOYSLVJHR-HUZKPYMCSA-N	InChI=1S/C27H32FN3O5/c28-22-8-4-1-5-16(22)14-29-25(33)13-19-12-21-20-11-18(31-27(34)30-17-6-2-3-7-17)9-10-23(20)36-26(21)24(15-32)35-19/h1,4-5,8-11,17,19,21,24,26,32H,2-3,6-7,12-15H2,(H,29,33)(H2,30,31,34)/t19-,21-,24+,26+/m1/s1	C27H32FN3O5				lincs	LSM-12469;	;formula	C27H32FN3O5
chebi:66357				Verticillin G		CVDBEMJTPGTIID-UCBOEGAMSA-N	[H][C@]12Nc3ccccc3[C@@]1([C@@H](O)[C@@]1(SS)N2C(=O)CN(C)C1=O)[C@]12[C@H](O)[C@]34SS[C@](N(C)C3=O)(C(C)=O)C(=O)N4[C@@]1([H])Nc1ccccc21	712.83900	InChI=1S/C30H28N6O7S4/c1-13(37)28-25(43)36-22-27(15-9-5-7-11-17(15)32-22,20(40)30(36,47-46-28)24(42)34(28)3)26-14-8-4-6-10-16(14)31-21(26)35-18(38)12-33(2)23(41)29(35,45-44)19(26)39/h4-11,19-22,31-32,39-40,44H,12H2,1-3H3/t19-,20+,21-,22-,26+,27-,28+,29+,30+/m1/s1	C30H28N6O7S4				pmid	17390590;	;formula	C30H28N6O7S4
chebi:111035				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C36H48N4O5	616.791	NYAGJJIVOVZRJD-YLLWZLIASA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	InChI=1S/C36H48N4O5/c1-26-22-40(27(2)25-41)36(43)32-21-31(38-35(42)20-29-11-6-5-7-12-29)13-14-33(32)45-28(3)10-8-9-19-44-34(26)24-39(4)23-30-15-17-37-18-16-30/h5-7,11-18,21,26-28,34,41H,8-10,19-20,22-25H2,1-4H3,(H,38,42)/t26-,27-,28+,34-/m0/s1		chebi:24995		lincs	LSM-22478;	;formula	C36H48N4O5
chebi:59759				ethyl hydrogen phosphate(1-)		ethyl hydrogen phosphate anion	monoethyl hydrogen phosphate	ZJXZSIYSNXKHEA-UHFFFAOYSA-M	InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)/p-1	CCOP(O)([O-])=O	MEP	monoethyl phosphate	125.04040	ethyl hydrogen phosphate	C2H6O4P				beilstein	3661970;	;gmelin	324863;	;formula	C2H6O4P;	;pmid	7584140
chebi:21977				O-(N-acetylglucosamine-1-phosphoryl)-L-serine		388.26500	YEYDPVTWAXBSRT-LUWBGTNYSA-N	C11H21N2O11P	O(3)-(N-acetylglucosamine-1-phosphoryl)-L-serine	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OC[C@H](N)C(O)=O	2-(acetylamino)-1-O-{[(2S)-2-amino-2-carboxyethoxy](hydroxy)phosphoryl}-2-deoxy-D-glucopyranose	O(3)-L-serine 2-(acetylamino)-2-deoxy-D-glucopyranose 1-phosphodiester	InChI=1S/C11H21N2O11P/c1-4(15)13-7-9(17)8(16)6(2-14)23-11(7)24-25(20,21)22-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)(H,20,21)/t5-,6+,7+,8+,9+,11?/m0/s1				formula	C11H21N2O11P
chebi:83858				(1R,2S)-bitertanol		InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3/t18-,19-/m1/s1	(1R,2S)-1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol	CC(C)(C)[C@H](O)[C@@H](Oc1ccc(cc1)-c1ccccc1)n1cncn1	C20H23N3O2	VGPIBGGRCVEHQZ-RTBURBONSA-N	337.41550		chebi:83851		formula	C20H23N3O2
chebi:76490				trans-2-octacosenoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-octacos-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C49H88N7O17P3S	trans-2-octacosenoyl-coenzyme A	IAMWJUVDPJPLLO-UPCCKGTFSA-N	(E)-2-octacosenoyl-CoA	InChI=1S/C49H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h28-29,36-38,42-44,48,59-60H,4-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/b29-28+/t38-,42-,43-,44+,48-/m1/s1	CCCCCCCCCCCCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1172.24600	(E)-2-octacosenoyl-coenzyme A		chebi:61910	chebi:50998		formula	C49H88N7O17P3S
chebi:13862				asparagusate		InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)/p-1	AYGMEFRECNWRJC-UHFFFAOYSA-M	149.21330	[O-]C(=O)C1CSSC1	1,2-dithiolane-4-carboxylate	C4H5O2S2		chebi:35757		beilstein	4800403;	;formula	C4H5O2S2
chebi:21818				N(2)-methylguanine		SGSSKEDGVONRGC-UHFFFAOYSA-N	6-Hydroxy-2-methylaminopurine	C6H7N5O	2-(methylamino)-6,7-dihydro-3H-purin-6-one	2-Methylguanine	165.153	6-Hydroxy-2-methylamino-Purine	2-(Methylamino)-9H-purin-6-ol	2-Methylamino-6-oxopurine	O=C1N=C(NC=2N=CNC21)NC	1,7-Dihydro-2-(methylamino)-6H-Purin-6-one	2-Methylamino-1,9-dihydro-purin-6-one	N2-methylguanine	2-Monomethylamino-6-hydroxypurine	InChI=1S/C6H7N5O/c1-7-6-10-4-3(5(12)11-6)8-2-9-4/h2H,1H3,(H3,7,8,9,10,11,12)	1, 7-Dihydro-2-(methylamino)-6H-Purin-6-one	N-Methyl-Guanine				cas	10030-78-1;	;hmdb	HMDB06040;	;pmid	2428556	7159514	16527824	16061253	9607216	8043914;	;formula	C6H7N5O
chebi:47727				5-\{5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl\}-3-methylisoxazole		Cc1cc(CCCCCOc2ccc(cc2Cl)C2=NCCO2)on1	Win-53338	Win 53338	InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3	C18H21ClN2O3	348.82400	5-(5-(6-Chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methylisoxazole	FCSKOFQQCWLGMV-UHFFFAOYSA-N				beilstein	3627109;	;pdbechem	W33;	;kegg	C06489;	;formula	C18H21ClN2O3;	;cas	98033-68-2;	;pmid	1318384
chebi:79964				6beta,17-Dihydroxy-3,5-cyclo-5alpha,17alpha-pregn-20-ene-21-carboxylic acid, gamma-lactone		C22H30O3	C[C@]12CCC3CC13[C@H](O)C[C@H]1[C@@H]3CC[C@]4(OC(=O)C=C4)[C@@]3(C)CC[C@H]21	InChI=1S/C22H30O3/c1-19-8-4-16-14(15(19)5-9-21(19)10-6-18(24)25-21)11-17(23)22-12-13(22)3-7-20(16,22)2/h6,10,13-17,23H,3-5,7-9,11-12H2,1-2H3/t13?,14-,15-,16-,17+,19-,20+,21+,22?/m0/s1	342.47180	OUBYDRMNFCCAQT-CNGBPTJQSA-N				cas	7247-99-6;	;kegg	C15467;	;formula	C22H30O3
chebi:81437				Istamycin X0		Sannamycin G	InChI=1S/C14H30N4O4/c1-18-11-10(20-2)5-9(17)13(12(11)19)22-14-8(16)4-3-7(6-15)21-14/h7-14,18-19H,3-6,15-17H2,1-2H3/t7-,8+,9-,10-,11-,12+,13+,14+/m0/s1	318.41240	CN[C@H]1[C@H](C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@@H]1O)OC	C14H30N4O4	LVWCJJGPEHPHJN-OFIDPPGASA-N				cas	73522-72-2;	;kegg	C17986;	;formula	C14H30N4O4
chebi:127762				LSM-39319		CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	PPQNLGLVWDESKN-RYJQUDHMSA-N	InChI=1S/C29H35N3O5/c1-31-15-14-23-12-13-25(35-3)26(37-23)19-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23+,25-,26+/m1/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-39319;	;formula	C29H35N3O5
chebi:62483				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp		alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose	C66H111N3O49	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	(Gal)4 (Glc)1 (GlcNAc)3 (LFuc)2	1730.57820	DAOMYAMWLFIDMG-WXJVAOFHSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)C(O)O[C@@H]5CO)[C@@H]4O)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C66H111N3O49/c1-14-30(80)39(89)45(95)61(101-14)117-55-41(91)32(82)19(6-70)105-65(55)113-50-23(10-74)107-58(27(36(50)86)67-16(3)77)100-13-26-35(85)54(116-60-29(69-18(5)79)38(88)51(25(12-76)109-60)114-66-56(42(92)33(83)20(7-71)106-66)118-62-46(96)40(90)31(81)15(2)102-62)48(98)64(110-26)111-49-24(11-75)108-59(28(37(49)87)68-17(4)78)115-53-34(84)21(8-72)104-63(47(53)97)112-52-22(9-73)103-57(99)44(94)43(52)93/h14-15,19-66,70-76,80-99H,6-13H2,1-5H3,(H,67,77)(H,68,78)(H,69,79)/t14-,15-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39+,40+,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,51+,52+,53-,54-,55+,56+,57?,58+,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose				kegg	G12039;	;pmid	3944091;	;formula	C66H111N3O49
chebi:68566				3-methylglutaric acid		146.14120	XJMMNTGIMDZPMU-UHFFFAOYSA-N	C6H10O4	beta-methylglutaric acid	InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)	3-methylpentanedioic acid	CC(CC(O)=O)CC(O)=O		chebi:28383		hmdb	HMDB00752;	;formula	C6H10O4;	;lipid_maps_instance	LMFA01170117;	;cas	626-51-7;	;pmid	22770225;	;reaxys	1759502
chebi:95253				1-[(3S,9S,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C35H45FN4O7S	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-35(43)37-28-11-6-5-7-12-28)15-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)48(44,45)30-16-13-27(36)14-17-30/h5-7,11-18,20,24-26,33,41H,8-10,19,21-23H2,1-4H3,(H2,37,38,43)/t24-,25-,26-,33+/m0/s1	684.820	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F	GEPQSEIVCGMSGO-DXCNDIKUSA-N		chebi:24995		lincs	LSM-6576;	;formula	C35H45FN4O7S
chebi:104511				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C24H34N4O5S	VKVFXZDQZTZVBL-IXFSTUDKSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3	490.618	InChI=1S/C24H34N4O5S/c1-17-13-28(14-20-8-6-7-11-25-20)18(2)16-33-22-12-19(26-34(5,30)31)9-10-21(22)24(29)27(3)15-23(17)32-4/h6-12,17-18,23,26H,13-16H2,1-5H3/t17-,18+,23-/m0/s1		chebi:24995		lincs	LSM-15875;	;formula	C24H34N4O5S
chebi:38425				2,5-dichloromuconate(2-)		HECLTTZJJYETPR-UHFFFAOYSA-L	[H]C(C([H])=C(Cl)C([O-])=O)=C(Cl)C([O-])=O	C6H2Cl2O4	2,5-dichlorohexa-2,4-dienedioate	InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2	2,5-dichloromuconate	208.98308		chebi:38424		formula	C6H2Cl2O4
chebi:118808				N-[(2S,3R,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide		InChI=1S/C24H28N2O6S/c1-31-19-6-9-21(10-7-19)33(29,30)25-22-11-8-20(32-23(22)16-27)14-24(28)26-13-12-17-4-2-3-5-18(17)15-26/h2-11,20,22-23,25,27H,12-16H2,1H3/t20-,22-,23-/m1/s1	472.556	COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3	C24H28N2O6S	NCDVBILORYBSFZ-YMPZKCBVSA-N				lincs	LSM-30257;	;formula	C24H28N2O6S
chebi:69951				rel-(1R,3Z,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene		[H][C@]12CC\\C(C)=C/C[C@@]3(C)C(=O)C[C@H](C(C)=C)[C@]3([H])CC[C@]1(C)O2	BGCBFCPMURPDPJ-WIFYINSBSA-N	302.45100	InChI=1S/C20H30O2/c1-13(2)15-12-17(21)19(4)10-8-14(3)6-7-18-20(5,22-18)11-9-16(15)19/h8,15-16,18H,1,6-7,9-12H2,2-5H3/b14-8-/t15-,16+,18+,19-,20+/m1/s1	C20H30O2				pmid	21190330;	;formula	C20H30O2
chebi:28244		chebi:2159	chebi:20683		6-(1,2-dihydroxy-1-methyl-3-triphosphooxypropyl)-7-methyl-7,8-dihydropterin		C11H20N5O13P3		chebi:28670		kegg	C06149;	;formula	C11H20N5O13P3
chebi:113489				4-chloro-N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		FLBHXJCYMARYBO-CBGDNZLLSA-N	InChI=1S/C22H32ClN5O5S/c1-16-11-28(17(2)14-29)22(30)5-4-10-27-12-19(24-25-27)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,12,16-17,21,29H,4-5,10-11,13-15H2,1-3H3/t16-,17-,21-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@H](C)CO	514.040	C22H32ClN5O5S		chebi:24995		lincs	LSM-24896;	;formula	C22H32ClN5O5S
chebi:99143				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-2-pyrazinecarboxamide		C22H26N6O4	InChI=1S/C22H26N6O4/c1-31-20-5-3-2-4-16(20)19-13-28(27-26-19)11-8-15-6-7-17(21(14-29)32-15)25-22(30)18-12-23-9-10-24-18/h2-5,9-10,12-13,15,17,21,29H,6-8,11,14H2,1H3,(H,25,30)/t15-,17+,21+/m1/s1	438.480	COC1=CC=CC=C1C2=CN(N=N2)CC[C@H]3CC[C@@H]([C@@H](O3)CO)NC(=O)C4=NC=CN=C4	WCJFLIIYNCSVNP-KUDFPVQQSA-N				lincs	LSM-10522;	;formula	C22H26N6O4
chebi:71485				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	Galbeta1-4GlcNAcbeta1-2Manalpha1-6(Manalpha1-3)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	1276.15520	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	InChI=1S/C48H81N3O36/c1-11(58)49-21-28(65)37(17(7-55)76-42(21)74)83-43-22(50-12(2)59)29(66)39(19(9-57)80-43)85-47-36(73)40(86-46-35(72)32(69)25(62)15(5-53)78-46)27(64)20(82-47)10-75-48-41(33(70)26(63)16(6-54)79-48)87-44-23(51-13(3)60)30(67)38(18(8-56)81-44)84-45-34(71)31(68)24(61)14(4-52)77-45/h14-48,52-57,61-74H,4-10H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35+,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46-,47+,48+/m1/s1	OGFVOAQTTIHERB-ITFZWLBUSA-N	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)-[alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	C48H81N3O36	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	Manalpha1-3(Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta				pmid	19443021;	;formula	C48H81N3O36
chebi:75218				alpha-D-galactosyl-N-(hexacosanoyl)-11,12-methylene-C22-sphinganine		SMC124	N-[(2S,3R)-10-[(1R,2R)-2-decylcyclopropyl]-1-(alpha-D-galactopyranosyloxy)-3-hydroxydecan-2-yl]hexacosanamide	InChI=1S/C55H107NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-34-38-42-51(59)56-48(45-63-55-54(62)53(61)52(60)50(44-57)64-55)49(58)41-37-33-30-32-36-40-47-43-46(47)39-35-31-28-12-10-8-6-4-2/h46-50,52-55,57-58,60-62H,3-45H2,1-2H3,(H,56,59)/t46-,47-,48+,49-,50-,52+,53+,54-,55+/m1/s1	beta-D-galactosyl-N-(hexacosanoyl)-11,12-methylene-C22-dihydrosphingosine	C55H107NO8	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCC[C@@H]1C[C@H]1CCCCCCCCCC	BCHXWZQXEKOXKQ-IYKQKVLOSA-N	910.44000		chebi:62941	chebi:23079		pdbechem	07P;	;pmid	22195564;	;formula	C55H107NO8
chebi:48667				ethyl 2-[5-hydroxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoate		366.37410	ethyl 2-[5-hydroxy-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]pentanoate	C20H21F3O3	InChI=1S/C20H21F3O3/c1-3-5-18(19(25)26-4-2)15-10-14(11-17(24)12-15)13-6-8-16(9-7-13)20(21,22)23/h6-12,18,24H,3-5H2,1-2H3	CCCC(C(=O)OCC)c1cc(O)cc(c1)-c1ccc(cc1)C(F)(F)F	DGINQAZHBVGROK-UHFFFAOYSA-N	2-(5-hydroxy-4'-trifluoromethyl-biphenyl-3-yl)-pentanoic acid ethyl ester		chebi:48663	chebi:23990		patent	EP1849762;	;formula	C20H21F3O3
chebi:79418				7alpha,17beta-Dihydroxy-17alpha-methylandrost-4-en-3-one		C20H30O3	7alpha-Hydroxy-17alpha-methyltestosterone	HBNWWAPEFHXKKT-QMNUTNMBSA-N	318.45040	InChI=1S/C20H30O3/c1-18-7-4-13(21)10-12(18)11-16(22)17-14(18)5-8-19(2)15(17)6-9-20(19,3)23/h10,14-17,22-23H,4-9,11H2,1-3H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1	C[C@]1(O)CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C				kegg	C14891;	;formula	C20H30O3
chebi:122364				N-[2-[(2R,5S,6R)-5-[[cyclohexyl(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-fluorobenzamide		406.492	InChI=1S/C22H31FN2O4/c23-17-8-6-16(7-9-17)21(27)24-13-12-18-10-11-19(20(14-26)29-18)25-22(28)15-4-2-1-3-5-15/h6-9,15,18-20,26H,1-5,10-14H2,(H,24,27)(H,25,28)/t18-,19+,20+/m1/s1	C22H31FN2O4	UXWKWPDPCRHNPI-AABGKKOBSA-N	C1CCC(CC1)C(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)C3=CC=C(C=C3)F				lincs	LSM-33807;	;formula	C22H31FN2O4
chebi:125233				1-[4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-propen-1-one		XQDZOCHQAMZEKZ-UHFFFAOYSA-N	InChI=1S/C26H30O4/c1-17(2)6-10-20-14-19(8-12-23(20)27)9-13-24(28)22-15-21(11-7-18(3)4)25(29)16-26(22)30-5/h6-9,12-16,27,29H,10-11H2,1-5H3	C26H30O4	406.515	CC(=CCC1=C(C=CC(=C1)C=CC(=O)C2=CC(=C(C=C2OC)O)CC=C(C)C)O)C		chebi:23086		lincs	LSM-36701;	;formula	C26H30O4
chebi:84433				1-stearoyl-2-(8Z,11Z,14Z-icosa-8,11,14-trienoyl)-sn-glycerol		DG(18:0/20:3(8Z,11Z,14Z)/0:0)	GEORQWYNEZQNBV-FHJOORFTSA-N	C41H74O5	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC\\C=C/C\\C=C/C\\C=C/CCCCC	1-Stearoyl-2-homo-gamma-linolenoyl-sn-glycerol	DG(18:0/20:3n6)	647.02330	DAG(18:0/20:3w6)	(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	1-octadecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol	DG(18:0/20:3)	DAG(18:0/20:3)	DAG(18:0/20:3n6)	DAG(38:3)	DG(18:0/20:3/0:0)	InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,39,42H,3-10,12,14-16,18,20-21,23,25-38H2,1-2H3/b13-11-,19-17-,24-22-/t39-/m0/s1		chebi:17815		hmdb	HMDB07169;	;formula	C41H74O5;	;lipid_maps_instance	LMGL02010101
chebi:52648				N(beta)-acyl-L-2,3-diaminopropionic acid				chebi:21644		formula	
chebi:103164				LSM-14509		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)CCN(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO	InChI=1S/C31H42N4O4/c1-21-17-35(22(2)19-36)31(38)30-29(25-13-9-10-14-26(25)34(30)6)24-12-8-7-11-23(24)20-39-27(21)18-33(5)28(37)15-16-32(3)4/h7-14,21-22,27,36H,15-20H2,1-6H3/t21-,22-,27+/m0/s1	534.691	UPHSEAQPRHOHRJ-BCQCSXDESA-N	C31H42N4O4		chebi:46867		lincs	LSM-14509;	;formula	C31H42N4O4
chebi:57885				3-dehydrocarnitine		3-oxo-4-(trimethylazaniumyl)butanoate	C[N+](C)(C)CC(=O)CC([O-])=O	3-oxo-4-(trimethylammonio)butanoate	C7H13NO3	InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3	YNOWULSFLVIUDH-UHFFFAOYSA-N	159.18300	3-dehydrocarnitine				wikipedia	3-Dehydrocarnitine;	;hmdb	HMDB12154;	;formula	C7H13NO3;	;beilstein	5509427;	;pmid	25037050	4968678;	;reaxys	5509427
chebi:82072				Buthiobate		ZZVVDIVWGXTDRQ-BSYVCWPDSA-N	CCCCS\\C(SCc1ccc(cc1)C(C)(C)C)=N/c1cccnc1	InChI=1S/C21H28N2S2/c1-5-6-14-24-20(23-19-8-7-13-22-15-19)25-16-17-9-11-18(12-10-17)21(2,3)4/h7-13,15H,5-6,14,16H2,1-4H3/b23-20+	372.59000	C21H28N2S2				cas	51308-54-4;	;kegg	C18930;	;formula	C21H28N2S2
chebi:101674				2-[(3R,6aR,8R,10aR)-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-methylacetamide		417.327	C19H26Cl2N2O4	ZCDZHCWZNJFIKB-DTDBQYNISA-N	CNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2CC3=CC(=C(C=C3)Cl)Cl)O	InChI=1S/C19H26Cl2N2O4/c1-22-19(25)7-14-3-5-17-18(27-14)11-26-10-13(24)9-23(17)8-12-2-4-15(20)16(21)6-12/h2,4,6,13-14,17-18,24H,3,5,7-11H2,1H3,(H,22,25)/t13-,14-,17-,18+/m1/s1		chebi:23697		lincs	LSM-13037;	;formula	C19H26Cl2N2O4
chebi:114745				1-(4-methoxyphenyl)-3-(6-quinoxalinyl)thiourea		C16H14N4OS	COC1=CC=C(C=C1)NC(=S)NC2=CC3=NC=CN=C3C=C2	InChI=1S/C16H14N4OS/c1-21-13-5-2-11(3-6-13)19-16(22)20-12-4-7-14-15(10-12)18-9-8-17-14/h2-10H,1H3,(H2,19,20,22)	QZPCJJRASLLHBS-UHFFFAOYSA-N	310.375				lincs	LSM-26207;	;formula	C16H14N4OS
chebi:126717				(2S)-2-[(4R,5S)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO	QSEJYNGOCYTBNI-YZIHRLCOSA-N	InChI=1S/C27H37N3O4S/c1-20-16-30(21(2)19-31)35(32,33)27-13-12-23(22-9-5-4-6-10-22)15-25(27)34-26(20)18-29(3)17-24-11-7-8-14-28-24/h7-9,11-15,20-21,26,31H,4-6,10,16-19H2,1-3H3/t20-,21+,26-/m1/s1	C27H37N3O4S	499.667				lincs	LSM-38280;	;formula	C27H37N3O4S
chebi:84939				omega-hydroxy-15-methylpalmitic acid		ADEHZUFYJHOPKU-UHFFFAOYSA-N	omega-hydroxy-15-methylhexadecanoic acid	CC(CO)CCCCCCCCCCCCCC(O)=O	C17H34O3	16-hydroxy-15-methylhexadecanoic acid	InChI=1S/C17H34O3/c1-16(15-18)13-11-9-7-5-3-2-4-6-8-10-12-14-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)	16-hydroxy-15-methylpalmitic acid	omega-hydroxyisoheptadecanoic acid	286.45010		chebi:15904	chebi:24654	chebi:39417	chebi:62499		formula	C17H34O3
chebi:75005				Tyr-Phe		L-Tyr-L-Phe	Tyrosyl-Phenylalanine	Tyrosylphenylalanine	C18H20N2O4	N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O	328.36240	InChI=1S/C18H20N2O4/c19-15(10-13-6-8-14(21)9-7-13)17(22)20-16(18(23)24)11-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11,19H2,(H,20,22)(H,23,24)/t15-,16-/m0/s1	YF	CGWAPUBOXJWXMS-HOTGVXAUSA-N	L-tyrosyl-L-phenylalanine		chebi:46761		hmdb	HMDB29112;	;reaxys	2820610;	;formula	C18H20N2O4
chebi:57251				(3S)-3-hydroxy-L-aspartate(1-)		YYLQUHNPNCGKJQ-LWMBPPNESA-M	C4H6NO5	(3S)-3-hydroxy-L-aspartate	[NH3+][C@@H]([C@H](O)C([O-])=O)C([O-])=O	(2S,3S)-2-azaniumyl-3-hydroxybutanedioate	InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m0/s1	148.09410		chebi:35693		formula	C4H6NO5
chebi:122259				N-[(2S,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide		C1C[C@H]([C@H](O[C@H]1CCNS(=O)(=O)C2=CC=CC=C2)CO)NC(=O)C3=CN=CC=C3	InChI=1S/C20H25N3O5S/c24-14-19-18(23-20(25)15-5-4-11-21-13-15)9-8-16(28-19)10-12-22-29(26,27)17-6-2-1-3-7-17/h1-7,11,13,16,18-19,22,24H,8-10,12,14H2,(H,23,25)/t16-,18-,19-/m1/s1	419.496	CSAZNKSAKUIKBW-BHIYHBOVSA-N	C20H25N3O5S				lincs	LSM-33702;	;formula	C20H25N3O5S
chebi:103170				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]-2-pyridinecarboxamide		C1C[C@@H]([C@H](O[C@H]1CC(=O)N2CCOCC2)CO)NC(=O)C3=CC=CC=N3	QWCXAENNPFGWBU-IJEWVQPXSA-N	C18H25N3O5	363.409	InChI=1S/C18H25N3O5/c22-12-16-14(20-18(24)15-3-1-2-6-19-15)5-4-13(26-16)11-17(23)21-7-9-25-10-8-21/h1-3,6,13-14,16,22H,4-5,7-12H2,(H,20,24)/t13-,14+,16-/m1/s1				lincs	LSM-14515;	;formula	C18H25N3O5
chebi:116823				7-methoxy-2-phenylimino-1-benzopyran-3-carboxamide		COC1=CC2=C(C=C1)C=C(C(=NC3=CC=CC=C3)O2)C(=O)N	OFQBVHWSWBTCOR-UHFFFAOYSA-N	294.305	C17H14N2O3	InChI=1S/C17H14N2O3/c1-21-13-8-7-11-9-14(16(18)20)17(22-15(11)10-13)19-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,20)				lincs	LSM-28274;	;formula	C17H14N2O3
chebi:89324				24,25-Dihydroxyvitamin D		24,25-Dihydroxycholecalciferol	C27H44O3	(3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,24,25-triol	24-Hydroxycalcidiol	24,25-Dihydroxyvitamin D3	[C@H]1(CCC(\\C(\\C1)=C/C=C\\2/[C@@]3(CC[C@H]([C@@H](CCC(C(C)(C)O)O)C)[C@@]3(C)CCC2)[H])=C)O	416.637	InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22-,23-,24+,25?,27-/m1/s1	24,25-Dihydroxyvitamin	FCKJYANJHNLEEP-OIMXRAFZSA-N	(6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol	Vitamin D				cas	40013-87-4;	;wikipedia	vitamin D;	;hmdb	HMDB00430;	;pmid	6892691	6610503	6982126	6604593	3501463	6753604	6600461	9296336	749564	11179746;	;formula	C27H44O3
chebi:51046				meso-diepoxybutane		1,2:3,4-dianhydroerythritol	C4H6O2	meso-1,2:3,4-diepoxybutane	C1O[C@H]1[C@@H]1CO1	(2R,2'S)-2,2'-bioxirane	86.08924	erythritol anhydride	InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4+	ZFIVKAOQEXOYFY-ZXZARUISSA-N	(R*,S*)-diepoxybutane	(R*,S*)-2,2'-bioxirane		chebi:23704		cas	564-00-1;	;beilstein	79832;	;formula	C4H6O2
chebi:105147				6-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-[1-(2-methylbutan-2-yl)-5-tetrazolyl]methyl]quinoline		499.608	SXGVPWBSDOQTOM-UHFFFAOYSA-N	CCC(C)(C)N1C(=NN=N1)C(C2=CC3=C(C=C2)N=CC=C3)N4CCN(CC4)CC5=CC6=C(C=C5)OCO6	InChI=1S/C28H33N7O2/c1-4-28(2,3)35-27(30-31-32-35)26(22-8-9-23-21(17-22)6-5-11-29-23)34-14-12-33(13-15-34)18-20-7-10-24-25(16-20)37-19-36-24/h5-11,16-17,26H,4,12-15,18-19H2,1-3H3	C28H33N7O2				lincs	LSM-16510;	;formula	C28H33N7O2
chebi:133863				coprogen B		UYWIOIMTBVHBGB-PZDSUSNWSA-N	Desacetylcoprogen	779.637	C33H51FeN6O12	C(CN(C(/C=C(/CCO)\\C)=O)[O-])C[C@@H](C(=O)OCC/C(/C)=C/C(=O)N([O-])CCC[C@@]1(NC([C@](CCCN(C(/C=C(/CCO)\\C)=O)[O-])(NC1=O)[H])=O)[H])N.[Fe]	InChI=1S/C33H51N6O12.Fe/c1-22(10-16-40)19-28(42)37(48)13-4-7-25(34)33(47)51-18-12-24(3)21-30(44)39(50)15-6-9-27-32(46)35-26(31(45)36-27)8-5-14-38(49)29(43)20-23(2)11-17-41;/h19-21,25-27,40-41H,4-18,34H2,1-3H3,(H,35,46)(H,36,45);/q-3;/b22-19+,23-20+,24-21+;/t25-,26-,27-;/m0./s1		chebi:84688		formula	C33H51FeN6O12
chebi:30254				sulfidocarbon(.1+)		InChI=1S/CS/c1-2/q+1	ITHBHNXWPWSYRD-UHFFFAOYSA-N	CS(.+)	carbon monosulfide, positive ion	44.07670	CS	sulfidocarbon(.1+)	[C]#[S+]				cas	12351-95-0;	;beilstein	4124567;	;gmelin	81636;	;formula	CS
chebi:3390				carbaryl		naphthalen-1-yl methylcarbamate	InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)	201.22128	C12H11NO2	1-Naphthalenol, methylcarbamate	1-Naphthyl N-methylcarbamate	N-Methyl-1-naphthyl carbamate	1-naphthol N-methylcarbamate	CVXBEEMKQHEXEN-UHFFFAOYSA-N	1-Naphthalenyl methylcarbamate	Carbaril	alpha-Naphthyl N-methylcarbamate	N-Methyl-alpha-naphthylurethan	CNC(=O)Oc1cccc2ccccc12	Sevin	Carbaryl		chebi:23003		wikipedia	Carbaryl;	;lincs	LSM-37123;	;kegg	D07613	C07491;	;formula	C12H11NO2;	;cas	63-25-2;	;pmid	15092421	19025094	15092693;	;reaxys	1875862
chebi:128310				(3-fluorophenyl)-[(8R,9S,10S)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5=CC(=CC=C5)F)O	C29H33FN2O3	476.583	OEVUOILLXMHDGY-VJGNERBWSA-N	InChI=1S/C29H33FN2O3/c30-24-7-5-6-23(18-24)28(34)31-16-3-4-17-32-25(19-31)27(26(32)20-33)22-10-8-21(9-11-22)12-15-29(35)13-1-2-14-29/h5-11,18,25-27,33,35H,1-4,13-14,16-17,19-20H2/t25-,26+,27-/m0/s1				lincs	LSM-39865;	;formula	C29H33FN2O3
chebi:111987				4-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		491.602	ZTWKONBDQSNZML-DGGJZMOXSA-N	InChI=1S/C24H33N3O6S/c1-16-13-25-17(2)15-33-22-11-6-18(12-21(22)24(28)27(3)14-23(16)32-5)26-34(29,30)20-9-7-19(31-4)8-10-20/h6-12,16-17,23,25-26H,13-15H2,1-5H3/t16-,17+,23+/m1/s1	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C	C24H33N3O6S		chebi:24995		lincs	LSM-23400;	;formula	C24H33N3O6S
chebi:67431				8-methoxy-9-O-isobutyrylthymol		InChI=1S/C15H22O4/c1-10(2)14(17)19-9-15(4,18-5)12-7-6-11(3)8-13(12)16/h6-8,10,16H,9H2,1-5H3	2-(2-Hydroxy-4-methylphenyl)-2-methoxypropyl 2-methylpropanoate	JUQOFHFHZAKXEM-UHFFFAOYSA-N	266.33280	COC(C)(COC(=O)C(C)C)c1ccc(C)cc1O	C15H22O4		chebi:59859		pmid	21391659;	;formula	C15H22O4
chebi:114175				1,4-dimethoxy-10H-acridine-9-thione		InChI=1S/C15H13NO2S/c1-17-11-7-8-12(18-2)14-13(11)15(19)9-5-3-4-6-10(9)16-14/h3-8H,1-2H3,(H,16,19)	KFAKESMKRPNZTM-UHFFFAOYSA-N	COC1=C2C(=C(C=C1)OC)NC3=CC=CC=C3C2=S	271.336	C15H13NO2S				lincs	LSM-25608;	;formula	C15H13NO2S
chebi:130345				[(8R,9R,10R)-6-(4-fluorophenyl)sulfonyl-9-[4-(5-pyrimidinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C25H27FN4O3S	InChI=1S/C25H27FN4O3S/c26-21-7-9-22(10-8-21)34(32,33)29-11-1-2-12-30-23(15-29)25(24(30)16-31)19-5-3-18(4-6-19)20-13-27-17-28-14-20/h3-10,13-14,17,23-25,31H,1-2,11-12,15-16H2/t23-,24-,25+/m0/s1	482.572	RKMNLHXHBJLNPW-CCDWMCETSA-N	C1CCN2[C@@H](CN(C1)S(=O)(=O)C3=CC=C(C=C3)F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CN=CN=C5				lincs	LSM-41894;	;formula	C25H27FN4O3S
chebi:84360				cetoniacytone A		N-[(1R,2S,6R)-2-hydroxy-6-(hydroxymethyl)-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]acetamide	InChI=1S/C9H11NO5/c1-4(12)10-5-2-6(13)9(3-11)8(15-9)7(5)14/h2,7-8,11,14H,3H2,1H3,(H,10,12)/t7-,8+,9-/m0/s1	213.18730	C9H11NO5	CC(=O)NC1=CC(=O)[C@]2(CO)O[C@@H]2[C@H]1O	JYYJQJKNUQRQSW-YIZRAAEISA-N		chebi:15734	chebi:48953	chebi:27856	chebi:32955	chebi:51689	chebi:26878		formula	C9H11NO5;	;cas	496775-48-5;	;metacyc	CPD-17535;	;reaxys	9200723;	;knapsack	C00015074;	;pmid	12243453	19101977
chebi:133609				3-methylhistidine zwitterion		InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)	[O-]C(=O)C([NH3+])CC=1N(C=NC1)C	C7H11N3O2	2-azaniumyl-3-(1-methyl-1H-imidazol-5-yl)propanoate	JDHILDINMRGULE-UHFFFAOYSA-N	169.181		chebi:78608		formula	C7H11N3O2
chebi:119135				N-[3-(dimethylamino)propyl]-2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		CC(C)NC(=O)N[C@@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NCCCN(C)C	C17H32N4O4	InChI=1S/C17H32N4O4/c1-12(2)19-17(24)20-14-7-6-13(25-15(14)11-22)10-16(23)18-8-5-9-21(3)4/h6-7,12-15,22H,5,8-11H2,1-4H3,(H,18,23)(H2,19,20,24)/t13-,14-,15-/m1/s1	LJGUQBBKFZFLJA-RBSFLKMASA-N	356.461				lincs	LSM-30584;	;formula	C17H32N4O4
chebi:96910				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		WVGLRASGSLBUCZ-MVOZIGHISA-N	C29H39N5O4	521.652	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)N=N2)[C@H](C)CO	InChI=1S/C29H39N5O4/c1-22-16-34(23(2)20-35)29(36)10-7-15-33-18-25(30-31-33)21-37-28(22)19-32(3)17-24-11-13-27(14-12-24)38-26-8-5-4-6-9-26/h4-6,8-9,11-14,18,22-23,28,35H,7,10,15-17,19-21H2,1-3H3/t22-,23-,28-/m1/s1		chebi:35618		lincs	LSM-8289;	;formula	C29H39N5O4
chebi:82150				Trichloronat		C10H12Cl3O2PS	InChI=1S/C10H12Cl3O2PS/c1-3-14-16(17,4-2)15-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3	333.59900	ANIAQSUBRGXWLS-UHFFFAOYSA-N	CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl				cas	327-98-0;	;kegg	C19018;	;formula	C10H12Cl3O2PS
chebi:59614				6P-beta-D-Galp-(1->4)-alpha-D-Manp		ITPHOIFCAFNCLL-LVIVMJSQSA-N	InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7-,8+,9-,10-,11+,12+/m1/s1	4-O-(6-O-phosphono-beta-D-galactopyranosyl)-alpha-D-mannopyranose	6P-beta-D-Gal-(1->4)-alpha-D-Man	OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O	6-O-phosphono-beta-D-galactopyranosyl-(1->4)-alpha-D-mannopyranose	PO4-6-beta-D-Galp-(1->4)-alpha-D-Manp	C12H23O14P	422.27640				pmid	7808469;	;formula	C12H23O14P
chebi:122226				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridinecarboxamide		C1CCN(CC1)C(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CC=CC=N3	C19H25N3O4	InChI=1S/C19H25N3O4/c23-13-17-15(21-19(25)16-6-2-3-9-20-16)8-7-14(26-17)12-18(24)22-10-4-1-5-11-22/h2-3,6-9,14-15,17,23H,1,4-5,10-13H2,(H,21,25)/t14-,15-,17-/m1/s1	CJRAIIYLTSRGNA-BFYDXBDKSA-N	359.420		chebi:25529		lincs	LSM-33669;	;formula	C19H25N3O4
chebi:76614				3-hydroxystearate		3-hydroxyoctadecanoate	beta-hydroxystearate	299.46870	3-OH-C18:0(1-)	InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1	C18H35O3	CCCCCCCCCCCCCCCC(O)CC([O-])=O	beta-hydroxyoctadecanoate	POMQYTSPMKEQNB-UHFFFAOYSA-M		chebi:57560	chebi:84196		formula	C18H35O3
chebi:120853				N-[[[2-(2-methoxyphenoxy)-1-oxoethyl]hydrazo]-sulfanylidenemethyl]-2-furancarboxamide		AFGUBGJGDLCTHC-UHFFFAOYSA-N	InChI=1S/C15H15N3O5S/c1-21-10-5-2-3-6-11(10)23-9-13(19)17-18-15(24)16-14(20)12-7-4-8-22-12/h2-8H,9H2,1H3,(H,17,19)(H2,16,18,20,24)	COC1=CC=CC=C1OCC(=O)NNC(=S)NC(=O)C2=CC=CO2	C15H15N3O5S	349.363		chebi:51683		lincs	LSM-32296;	;formula	C15H15N3O5S
chebi:29109		chebi:11085	chebi:67	chebi:18462		(+-)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol		5-[rac-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalen-1-ol	(+/-)-Dihydrobunolol	293.40120	InChI=1S/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3	Dihydrobunolol	CC(C)(C)NCC(O)COc1cccc2C(O)CCCc12	C17H27NO3	(+/-)-5-[(tert-butylaminol)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol	LGXDICLRWHYEIS-UHFFFAOYSA-N	(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol				cas	38947-37-4;	;kegg	C04875;	;formula	C17H27NO3
chebi:133645				(S)-triarimol		MYUPFXPCYUISAG-KRWDZBQOSA-N	(S)-(2,4-dichlorophenyl)(phenyl)pyrimidin-5-ylmethanol	[C@@](C1=CN=CN=C1)(O)(C=2C=CC=CC2)C=3C=CC(=CC3Cl)Cl	C17H12Cl2N2O	InChI=1S/C17H12Cl2N2O/c18-14-6-7-15(16(19)8-14)17(22,12-4-2-1-3-5-12)13-9-20-11-21-10-13/h1-11,22H/t17-/m0/s1	331.196		chebi:133643		formula	C17H12Cl2N2O
chebi:130042				(6S,7S,8R)-4-(2-cyclopropyl-1-oxoethyl)-7-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C26H25FN2O3/c27-21-3-1-2-18(12-21)5-4-17-8-10-20(11-9-17)26-22-14-28(24(31)13-19-6-7-19)15-25(32)29(22)23(26)16-30/h1-3,8-12,19,22-23,26,30H,6-7,13-16H2/t22-,23+,26+/m1/s1	C26H25FN2O3	C1CC1CC(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F	KVYFFHXHDYUNDP-UMFSSWHCSA-N	432.488				lincs	LSM-41593;	;formula	C26H25FN2O3
chebi:98731				N-[(1S,3S,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-(dimethylamino)acetamide		AJOHYGOUUFRWKL-MWLAQPAQSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)N4CCC5=CC=CC=C5C4	C27H33N3O5	InChI=1S/C27H33N3O5/c1-29(2)15-25(32)28-19-7-8-23-21(11-19)22-12-20(34-24(16-31)27(22)35-23)13-26(33)30-10-9-17-5-3-4-6-18(17)14-30/h3-8,11,20,22,24,27,31H,9-10,12-16H2,1-2H3,(H,28,32)/t20-,22-,24-,27+/m0/s1	479.569		chebi:22475		lincs	LSM-10110;	;formula	C27H33N3O5
chebi:113310				(8S,9S)-9-[(dimethylamino)methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		WAHUPRWPWKVPJH-OFQRWUPVSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C)N=N2)[C@@H](C)CO	353.460	C17H31N5O3	InChI=1S/C17H31N5O3/c1-13-8-22(14(2)11-23)17(24)6-5-7-21-9-15(18-19-21)12-25-16(13)10-20(3)4/h9,13-14,16,23H,5-8,10-12H2,1-4H3/t13-,14-,16+/m0/s1		chebi:24995		lincs	LSM-24721;	;formula	C17H31N5O3
chebi:28621		chebi:39717	chebi:9707	chebi:27108		triethanolamine		2,2',2''-nitrilotriethanol	Triethanolamine	149.18824	InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2	2,2',2''-NITRILOTRIETHANOL	tris(beta-hydroxyethyl)amine	nitrilo-2,2',2''-triethanol	TEA	tris(2-hydroxyethyl)amine	nitrilotriethanol	Trolamine	C6H15NO3	OCCN(CCO)CCO	2,2',2''-nitrilotris(ethanol)	triethanolamine	GSEJCLTVZPLZKY-UHFFFAOYSA-N	H3tea	N(CH2CH2OH)3		chebi:22478		wikipedia	Triethanolamine;	;um-bbd_compid	c0491;	;pdbechem	211;	;kegg	C06771	D00215;	;hmdb	HMDB32538;	;formula	C6H15NO3;	;cas	102-71-6;	;reaxys	1699263;	;metacyc	CPD0-2459;	;pmid	11038241	12637103	26478337	15850295
chebi:76132				(+)-catechin-3-O-gallate		LSHVYAFMTMFKBA-PZJWPPBQSA-N	(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate	InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m0/s1	Oc1cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1ccc(O)c(O)c1	442.37230	C22H18O10		chebi:37576		reaxys	4240294;	;formula	C22H18O10
chebi:112788				2-[(2-chlorophenyl)methoxy]-N-(4,5-dihydrothiazol-2-yl)benzamide		C17H15ClN2O2S	OEVSYCFZIAVZAY-UHFFFAOYSA-N	346.833	InChI=1S/C17H15ClN2O2S/c18-14-7-3-1-5-12(14)11-22-15-8-4-2-6-13(15)16(21)20-17-19-9-10-23-17/h1-8H,9-11H2,(H,19,20,21)	C1CSC(=N1)NC(=O)C2=CC=CC=C2OCC3=CC=CC=C3Cl		chebi:22723		lincs	LSM-24198;	;formula	C17H15ClN2O2S
chebi:69256				nigerapyrone A		COc1cc(oc(=O)c1)-c1cc(C)cc(C)c1-c1ccccc1	InChI=1S/C20H18O3/c1-13-9-14(2)20(15-7-5-4-6-8-15)17(10-13)18-11-16(22-3)12-19(21)23-18/h4-12H,1-3H3	C20H18O3	PKGPVVFVJPDDHE-UHFFFAOYSA-N	306.35510	6-(4,6-dimethylbiphenyl-2-yl)-4-methoxy-2H-pyran-2-one		chebi:75885		pmid	21774474;	;formula	C20H18O3;	;reaxys	21856161
chebi:117051				[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]-[4-(2-pyridinyl)-1-piperazinyl]methanone		486.930	C22H19ClN4O5S	InChI=1S/C22H19ClN4O5S/c23-17-4-3-5-18(15-17)33(31,32)20-8-7-16(14-19(20)27(29)30)22(28)26-12-10-25(11-13-26)21-6-1-2-9-24-21/h1-9,14-15H,10-13H2	QDXGUEAORKHSFK-UHFFFAOYSA-N	C1CN(CCN1C2=CC=CC=N2)C(=O)C3=CC(=C(C=C3)S(=O)(=O)C4=CC(=CC=C4)Cl)[N+](=O)[O-]				lincs	LSM-28498;	;formula	C22H19ClN4O5S
chebi:84017				(R,R)-fenoxanil		IUOKJNROJISWRO-BMIGLBTASA-N	329.22200	CC(C)[C@@](C)(NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)C#N	(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dichlorophenoxy)propanamide	C15H18Cl2N2O2	InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)/t10-,15+/m1/s1		chebi:84016		formula	C15H18Cl2N2O2
chebi:26282				propanals				chebi:17478		
chebi:78331				PP2		1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine	PBBRWFOVCUAONR-UHFFFAOYSA-N	301.77400	C15H16ClN5	InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)	CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc12				wikipedia	PP2_(kinase_inhibitor);	;lincs	LSM-4153;	;pdbechem	PP2;	;formula	C15H16ClN5;	;pmid	24566462	24735922	24183378;	;reaxys	9409964
chebi:84940				ethyl oleate		C20H38O2	CCCCCCCC\\C=C/CCCCCCCC(=O)OCC	LVGKNOAMLMIIKO-QXMHVHEDSA-N	oleic acid ethyl ester	310.51450	Ethyl cis-9-octadecenoate	ethyl (9Z)-octadecenoate	ethyl (9Z)-octadec-9-enoate	InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11-		chebi:13209		wikipedia	Ethyl_oleate;	;kegg	D04090;	;hmdb	HMDB34451;	;formula	C20H38O2;	;cas	111-62-6;	;reaxys	1727318;	;pmid	25612070	25596105;	;metacyc	CPD-14388
chebi:85420				N-isopropyl-L-glutamine zwitterion		CABXGBMKSVRWOG-LURJTMIESA-N	InChI=1S/C8H16N2O3/c1-5(2)10-7(11)4-3-6(9)8(12)13/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1	gamma-glutamyl-isopropylamide	N(5)-isopropyl-L-glutamine zwitterion	(2S)-2-azaniumyl-5-oxo-5-[(propan-2-yl)amino]pentanoate	188.22420	C8H16N2O3	CC(C)NC(=O)CC[C@H]([NH3+])C([O-])=O				pmid	11976110;	;formula	C8H16N2O3;	;metacyc	CPD-9372
chebi:2306				8-(3,3-Dimethylallyl)spatheliachromene		NVMMHCGADVNCFH-UHFFFAOYSA-N	InChI=1S/C20H22O4/c1-11(2)6-7-14-18-13(8-9-20(4,5)24-18)17(22)16-15(21)10-12(3)23-19(14)16/h6,8-10,22H,7H2,1-5H3	326.387	8-(3,3-Dimethylallyl)spatheliachromene	C20H22O4	CC(C)=CCc1c2OC(C)(C)C=Cc2c(O)c2c1oc(C)cc2=O				cas	33845-34-0;	;kegg	C09002;	;knapsack	C00002423;	;formula	C20H22O4
chebi:53621				chloromethylisothiazolinone		DHNRXBZYEKSXIM-UHFFFAOYSA-N	5-Chloro-2-methyl-4-isothiazolin-3-one	Cn1sc(Cl)cc1=O	InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3	methylchloroisothiazolinone	2,3-dihydro-2-methyl-3-oxo-5-chloroisothiazole	CMIT	5-chloro-2-methyl-1,2-thiazol-3(2H)-one	5-chloro-2-methyl-2H-isothiazol-3-one	C4H4ClNOS	MCI	149.59900				wikipedia	Methylchloroisothiazolinone;	;beilstein	1210149;	;formula	C4H4ClNOS;	;cas	26172-55-4;	;reaxys	1210149;	;pmid	10416701	23510349	20566902	21616561	20492831	23510348	22994269
chebi:7847				oxmetidine		399.46700	Cc1[nH]cnc1CSCCNc1nc(=O)c(Cc2ccc3OCOc3c2)c[nH]1	oxmetidinum	5-(1,3-benzodioxol-5-ylmethyl)-2-[(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)amino]pyrimidin-4(1H)-one	YTBDPHYVGACIPC-UHFFFAOYSA-N	C19H21N5O3S	oxmetidina	oxmetidine	InChI=1S/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25)	Oxmetidine				cas	72830-39-8;	;beilstein	1053269;	;kegg	C11803;	;formula	C19H21N5O3S
chebi:58875				hyodeoxycholate		hyodeoxycholate	3alpha,6alpha-dihydroxy-5beta-cholan-24-oate	InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1	C24H39O4	(3alpha,5beta,6alpha)-3,6-dihydroxycholan-24-oate	391.56410	DGABKXLVXPYZII-SIBKNCMHSA-M	[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC([O-])=O		chebi:36235		beilstein	5619593;	;metacyc	CPD-7284;	;formula	C24H39O4
chebi:82052				benodanil		BAS 3170F	LJOZMWRYMKECFF-UHFFFAOYSA-N	2-Iodobenzoic acid anilide	BAS-3170	323.12910	2-Iodobenzanilide	C13H10INO	Ic1ccccc1C(=O)Nc1ccccc1	InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)		chebi:13248	chebi:22702		agr	IND500643958	GUA85008832;	;pdbechem	BOL;	;kegg	C18907;	;formula	C13H10INO;	;pesticides	benodanil;	;cas	15310-01-7;	;patent	WO2008135480;	;pmid	6732737	7171370;	;reaxys	2725018
chebi:33435				diatomic chlorine		Cl2				formula	Cl2
chebi:79906				17beta-Carbomethoxyandrost-5-en-3beta-ol		InChI=1S/C21H32O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h4,14-18,22H,5-12H2,1-3H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1	C21H32O3	WGYHVQYXJNPQAA-WPWXJNKXSA-N	332.47700	3beta-Hydroxyandrost-5-ene-17beta-carboxylic acid methyl ester	COC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C				kegg	C15405;	;formula	C21H32O3
chebi:61757				beta-L-Ara4N-(KDO)2-lipid IVA(4-)		InChI=1S/C89H163N3O40P2/c1-5-9-13-17-21-25-29-33-37-41-56(95)45-67(102)91-71-81(125-69(104)47-58(97)43-39-35-31-27-23-19-15-11-7-3)76(109)65(123-84(71)131-133(115,116)117)54-121-83-72(92-68(103)46-57(96)42-38-34-30-26-22-18-14-10-6-2)82(126-70(105)48-59(98)44-40-36-32-28-24-20-16-12-8-4)80(130-134(118,119)132-85-77(110)73(106)60(90)53-120-85)66(124-83)55-122-88(86(111)112)50-64(75(108)79(128-88)63(101)52-94)127-89(87(113)114)49-61(99)74(107)78(129-89)62(100)51-93/h56-66,71-85,93-101,106-110H,5-55,90H2,1-4H3,(H,91,102)(H,92,103)(H,111,112)(H,113,114)(H,118,119)(H2,115,116,117)/p-4/t56-,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,71-,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,88-,89-/m1/s1	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC	C89H159N3O40P2	1973.15840	QIVGFRSPDCVBFZ-FMIAHSSQSA-J		chebi:63551		pmid	11535604	10788469;	;formula	C89H159N3O40P2
chebi:84339				synthalin A(2+)		(decane-1,10-diyldiimino)bis(iminomethanaminium)	258.40570	NC(=[NH2+])NCCCCCCCCCCNC(N)=[NH2+]	OZZMUVKANAPKGI-UHFFFAOYSA-P	InChI=1S/C12H28N6/c13-11(14)17-9-7-5-3-1-2-4-6-8-10-18-12(15)16/h1-10H2,(H4,13,14,17)(H4,15,16,18)/p+2	C12H30N6		chebi:60251		formula	C12H30N6
chebi:81165				Gambirtannine		C21H18N2O2	XXMFILHAOYZMSG-UHFFFAOYSA-N	330.37980	InChI=1S/C21H18N2O2/c1-25-21(24)16-7-4-5-13-12-23-10-9-15-14-6-2-3-8-18(14)22-20(15)19(23)11-17(13)16/h2-8,11,22H,9-10,12H2,1H3	COC(=O)c1cccc2CN3CCc4c([nH]c5ccccc45)C3=Cc12				kegg	C17533;	;formula	C21H18N2O2
chebi:112320				2-(methylamino)benzoic acid [2-(4-fluorophenyl)-2-oxoethyl] ester		287.286	CNC1=CC=CC=C1C(=O)OCC(=O)C2=CC=C(C=C2)F	C16H14FNO3	XRNPOSZWZPHRSJ-UHFFFAOYSA-N	InChI=1S/C16H14FNO3/c1-18-14-5-3-2-4-13(14)16(20)21-10-15(19)11-6-8-12(17)9-7-11/h2-9,18H,10H2,1H3		chebi:76224		lincs	LSM-23732;	;formula	C16H14FNO3
chebi:116390				1-chloro-2-[2-(2-methoxy-4-methylphenoxy)ethoxy]-4-methylbenzene		InChI=1S/C17H19ClO3/c1-12-4-6-14(18)16(10-12)21-9-8-20-15-7-5-13(2)11-17(15)19-3/h4-7,10-11H,8-9H2,1-3H3	C17H19ClO3	CC1=CC(=C(C=C1)OCCOC2=C(C=CC(=C2)C)Cl)OC	UVAOBHSWJTXPCD-UHFFFAOYSA-N	306.785		chebi:51683		lincs	LSM-27844;	;formula	C17H19ClO3
chebi:114915				4-cyano-3-methyl-5-(4-methylphenyl)-2-thiophenecarbohydrazide		271.339	PPMYPMZSKXINOE-UHFFFAOYSA-N	C14H13N3OS	CC1=CC=C(C=C1)C2=C(C(=C(S2)C(=O)NN)C)C#N	InChI=1S/C14H13N3OS/c1-8-3-5-10(6-4-8)13-11(7-15)9(2)12(19-13)14(18)17-16/h3-6H,16H2,1-2H3,(H,17,18)				lincs	LSM-26378;	;formula	C14H13N3OS
chebi:110355				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C21H28N2O6/c1-27-11-20(26)23-13-4-5-17-15(6-13)16-7-14(28-18(10-24)21(16)29-17)8-19(25)22-9-12-2-3-12/h4-6,12,14,16,18,21,24H,2-3,7-11H2,1H3,(H,22,25)(H,23,26)/t14-,16+,18-,21-/m1/s1	C21H28N2O6	404.458	IMUPCUMLIPIWQW-HRWHDRTOSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4CC4				lincs	LSM-21804;	;formula	C21H28N2O6
chebi:120864				1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea		C9H7F9N4OS	InChI=1S/C9H7F9N4OS/c1-2-6(8(13,14)15,9(16,17)18)20-4(23)19-5-22-21-3(24-5)7(10,11)12/h2H2,1H3,(H2,19,20,22,23)	390.230	CCC(C(F)(F)F)(C(F)(F)F)NC(=O)NC1=NN=C(S1)C(F)(F)F	QFLKFRPNISNYBS-UHFFFAOYSA-N				lincs	LSM-32307;	;formula	C9H7F9N4OS
chebi:72734				lysophosphatidylethanolamine 22:6		Lysophosphatidylethanolamine(22:6)	LysoPE(22:6)	LPE(22:6)	LPE 22:6	C27H44NO7P	PE 22:6_0.0	Lyso-PE(22:6)	[H][C@@](CO[*])(COP(O)(=O)OCCN)O[*]	525.2855		chebi:64574		pmid	22882828;	;formula	C27H44NO7P
chebi:77818				3-mercaptohexyl acetate		JUCARGIKESIVLB-UHFFFAOYSA-N	3-sulfanylhexyl acetate	176.27600	InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3	CCCC(S)CCOC(C)=O	C8H16O2S		chebi:47622	chebi:47908		cas	136954-20-6;	;reaxys	4656551;	;formula	C8H16O2S;	;pmid	18573368	22684328	17631109	23530468
chebi:36239				5alpha-cholanic acid		RPKLZQLYODPWTM-NIRKWIOJSA-N	allocholanic acid	InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17-,18+,19-,20+,21+,23+,24-/m1/s1	5alpha-cholan-24-oic acid	C24H40O2	360.57320	[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC(O)=O		chebi:36237		beilstein	3214793;	;reaxys	3214793;	;formula	C24H40O2;	;lipid_maps_instance	LMST04010002
chebi:96806				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methyl-1-piperazinyl)benzamide		InChI=1S/C28H43N7O4/c1-21-17-34(22(2)19-36)27(37)6-5-11-35-25(16-29-30-35)20-39-26(21)18-32(4)28(38)23-7-9-24(10-8-23)33-14-12-31(3)13-15-33/h7-10,16,21-22,26,36H,5-6,11-15,17-20H2,1-4H3/t21-,22+,26-/m0/s1	C28H43N7O4	541.687	MSGDIDWYZNYHQU-VRUMLPLGSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=C(C=C3)N4CCN(CC4)C)[C@H](C)CO		chebi:24995		lincs	LSM-8185;	;formula	C28H43N7O4
chebi:30				(+)-Mecambroline		295.333	DYAAXURJUVSJEZ-AWEZNQCLSA-N	CN1CCc2cc3OCOc3c3-c4cc(O)ccc4C[C@H]1c23	C18H17NO3	InChI=1S/C18H17NO3/c1-19-5-4-11-7-15-18(22-9-21-15)17-13-8-12(20)3-2-10(13)6-14(19)16(11)17/h2-3,7-8,14,20H,4-6,9H2,1H3/t14-/m0/s1	(+)-Mecambroline				cas	3466-56-6;	;kegg	C09589;	;knapsack	C00001887;	;formula	C18H17NO3
chebi:133311				(RC,RS)-sulfoxaflor		277.268	C10H10F3N3OS	InChI=1S/C10H10F3N3OS/c1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h3-5,7H,1-2H3/t7-,18-/m1/s1	ZVQOOHYFBIDMTQ-LWESTGQBSA-N	C=1(C=NC(=CC1)C(F)(F)F)[C@H]([S@](C)(=NC#N)=O)C		chebi:133306		formula	C10H10F3N3OS
chebi:125851				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide		NLNOREAGNASAOL-PXFJVXAFSA-N	643.860	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4	C33H45N3O6S2	InChI=1S/C33H45N3O6S2/c1-24-20-36(25(2)23-37)33(38)29-19-28(34-44(39,40)32-14-10-18-43-32)15-16-30(29)42-26(3)11-8-9-17-41-31(24)22-35(4)21-27-12-6-5-7-13-27/h5-7,10,12-16,18-19,24-26,31,34,37H,8-9,11,17,20-23H2,1-4H3/t24-,25+,26+,31-/m0/s1		chebi:24995		lincs	LSM-37418;	;formula	C33H45N3O6S2
chebi:109493				2-[[2-[(1-cyclohexyl-5-tetrazolyl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester		InChI=1S/C18H23N5O3S/c1-2-26-17(25)14-10-6-7-11-15(14)19-16(24)12-27-18-20-21-22-23(18)13-8-4-3-5-9-13/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,19,24)	C18H23N5O3S	CCOC(=O)C1=CC=CC=C1NC(=O)CSC2=NN=NN2C3CCCCC3	VUFMASCGMANIAG-UHFFFAOYSA-N	389.474		chebi:48470		lincs	LSM-20891;	;formula	C18H23N5O3S
chebi:118014				1-(1,3-benzodioxol-5-yl)-3-[(2S,3R,6R)-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		InChI=1S/C21H30N6O5/c1-26(2)10-15-11-27(25-24-15)8-7-16-4-5-17(20(12-28)32-16)23-21(29)22-14-3-6-18-19(9-14)31-13-30-18/h3,6,9,11,16-17,20,28H,4-5,7-8,10,12-13H2,1-2H3,(H2,22,23,29)/t16-,17-,20-/m1/s1	446.501	JOZKTRAUEBYZEE-MBOZVWFJSA-N	C21H30N6O5	CN(C)CC1=CN(N=N1)CC[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4				lincs	LSM-29463;	;formula	C21H30N6O5
chebi:52574				N-all-trans-retinylidenephosphatidylethanolamine		N-all-trans-retinylidenephosphatidylethanolamines	CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C=N/CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O	C27H38NO8PR2	535.56630		chebi:36314		formula	C27H38NO8PR2
chebi:120344				2-chloro-N-[(2R,3S,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		C1C[C@@H]([C@@H](O[C@@H]1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CO)NS(=O)(=O)C3=CC=CC=C3Cl	C20H24Cl2N2O6S2	QAKAPBFRRSNHFG-SNRMKQJTSA-N	InChI=1S/C20H24Cl2N2O6S2/c21-14-5-8-16(9-6-14)31(26,27)23-12-11-15-7-10-18(19(13-25)30-15)24-32(28,29)20-4-2-1-3-17(20)22/h1-6,8-9,15,18-19,23-25H,7,10-13H2/t15-,18-,19-/m0/s1	523.453				lincs	LSM-31787;	;formula	C20H24Cl2N2O6S2
chebi:3595				Chimaphylin		Chimaphylin	Cc1ccc2C(=O)C=C(C)C(=O)c2c1	Chimaphilin	C12H10O2	InChI=1S/C12H10O2/c1-7-3-4-9-10(5-7)12(14)8(2)6-11(9)13/h3-6H,1-2H3	186.207	YZACZIYTZCJVSN-UHFFFAOYSA-N		chebi:132142		cas	482-70-2;	;kegg	C10310;	;knapsack	C00002802;	;formula	C12H10O2
chebi:104668				1-[[(3R,9R,10R)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C33H55N5O6/c1-22(2)34-33(42)37(6)20-30-23(3)19-38(24(4)21-39)31(40)28-18-27(36-32(41)35-26-13-8-7-9-14-26)15-16-29(28)44-25(5)12-10-11-17-43-30/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,34,42)(H2,35,36,41)/t23-,24+,25-,30+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	RSKGZFLSRBPJST-ZXPXOXBPSA-N	C33H55N5O6	617.821		chebi:24995		lincs	LSM-16031;	;formula	C33H55N5O6
chebi:72029				N-octacosanoyl-4-hydroxyicosasphinganine		DOIQIHBVQRPIOJ-QSYYFJFSSA-N	PHC-B 20:0/28:0	InChI=1S/C48H97NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-47(52)49-45(44-50)48(53)46(51)42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h45-46,48,50-51,53H,3-44H2,1-2H3,(H,49,52)/t45-,46+,48-/m0/s1	N-octacosanoyl-4-hydroxyeicosasphinganine	C48H97NO4	752.28810	Cer(t20:0/28:0)	N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]octacosanamide	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC		chebi:71985		formula	C48H97NO4
chebi:17277		chebi:13480	chebi:13465	chebi:13501	chebi:13485	chebi:16574	chebi:22136	chebi:22128	chebi:9835	chebi:9841	chebi:13494		UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine		InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/t16-,17+,18-,19-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,39?/m1/s1	PFMVORMCVGOQKR-XEKCPOMLSA-N	C40H65N9O26P2	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O	UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine	1149.93630		chebi:35257		formula	C40H65N9O26P2
chebi:5404				glucoerucin(1-)		GKUMMDFLKGFCKH-AHMUMSBHSA-M	C12H22NO9S3	420.503	Glucoerucin	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/CCCCSC	InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/b13-8-/t7-,9-,10+,11-,12+/m1/s1	4-methylthiobutylglucosinolate	1-S-[(1Z)-5-(methylsulfanyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose		chebi:62651		cas	21973-56-8;	;kegg	C08409;	;formula	C12H22NO9S3;	;beilstein	7727878	3916831;	;pmid	5268204	20638746	15796582;	;reaxys	7727878	3916831
chebi:86395				5-hydroxyfuran-2-carboxylic acid		5-hydroxyfuran-2-carboxylic acid	C5H4O4	JVUTYZQGCHCOPB-UHFFFAOYSA-N	InChI=1S/C5H4O4/c6-4-2-1-3(9-4)5(7)8/h1-2,6H,(H,7,8)	128.08290	OC(=O)c1ccc(O)o1		chebi:35868		pmid	17439666;	;formula	C5H4O4
chebi:104678				(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C32H49N3O5	555.750	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	HLAXWBUNQRUQJP-PBANKSGMSA-N	InChI=1S/C32H49N3O5/c1-23-19-35(24(2)22-36)32(37)29-18-27(33(4)5)13-16-30(29)40-25(3)10-8-9-17-39-31(23)21-34(6)20-26-11-14-28(38-7)15-12-26/h11-16,18,23-25,31,36H,8-10,17,19-22H2,1-7H3/t23-,24+,25-,31-/m0/s1		chebi:24995		lincs	LSM-16041;	;formula	C32H49N3O5
chebi:91551				butanoic acid [(4aR,7R,7aR)-2-hydroxy-2-oxo-6-[6-(1-oxobutylamino)-9-purinyl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-yl] ester		C18H24N5O8P	CCCC(=O)NC1=NC=NC2=C1N=CN2C3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)OC(=O)CCC	CJGYSWNGNKCJSB-ZBSNKJFMSA-N	469.386	InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18?/m1/s1		chebi:19834		lincs	LSM-1341;	;formula	C18H24N5O8P
chebi:104184				N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)methanamine		XZIIOVUWCNGFPS-UHFFFAOYSA-N	InChI=1S/C14H13ClFN/c15-14-4-2-1-3-12(14)10-17-9-11-5-7-13(16)8-6-11/h1-8,17H,9-10H2	C1=CC=C(C(=C1)CNCC2=CC=C(C=C2)F)Cl	249.712	C14H13ClFN				lincs	LSM-15548;	;formula	C14H13ClFN
chebi:99200				LSM-10579		C17H19N3O4S	InChI=1S/C17H19N3O4S/c1-24-17(23)15-10(9-21)12-7-19-11(3-2-4-14(19)22)16(15)20(12)8-13-18-5-6-25-13/h2-6,10,12,15-16,21H,7-9H2,1H3/t10-,12-,15+,16+/m0/s1	COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=O)C=CC=C3[C@H]1N2CC4=NC=CS4)CO	AQWQARACBBXMKO-GDJRKYJOSA-N	361.417		chebi:33575		lincs	LSM-10579;	;formula	C17H19N3O4S
chebi:110139				N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		InChI=1S/C28H37N3O5S/c1-20(2)8-6-9-23-11-12-27-25(14-23)36-26(21(3)17-31(22(4)19-32)37(27,34)35)18-30(5)28(33)15-24-10-7-13-29-16-24/h7,10-14,16,20-22,26,32H,8,15,17-19H2,1-5H3/t21-,22-,26+/m1/s1	527.678	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@H]1CN(C)C(=O)CC3=CN=CC=C3)[C@H](C)CO	HNBFIRYNWWOTHM-DRLORSAXSA-N	C28H37N3O5S		chebi:35618		lincs	LSM-21566;	;formula	C28H37N3O5S
chebi:117888				(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C32H49N3O5	555.750	HLAXWBUNQRUQJP-CNFUJFEGSA-N	InChI=1S/C32H49N3O5/c1-23-19-35(24(2)22-36)32(37)29-18-27(33(4)5)13-16-30(29)40-25(3)10-8-9-17-39-31(23)21-34(6)20-26-11-14-28(38-7)15-12-26/h11-16,18,23-25,31,36H,8-10,17,19-22H2,1-7H3/t23-,24-,25+,31+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-29337;	;formula	C32H49N3O5
chebi:35872				diarsanetriide		[AsH-][As--]	diarsanetriide	InChI=1S/As2H/c1-2/h1H/q-3	150.85114	HAsAs(3-)	As2H	QIKGIPSHGTXOOO-UHFFFAOYSA-N				formula	As2H
chebi:17832		chebi:58288	chebi:61584	chebi:19002	chebi:11235	chebi:11207	chebi:563	chebi:11184		1-O-(alk-1-enyl)-sn-glycero-3-phosphocholine		1-(1-Alkenyl)-sn-glycero-3-phosphocholine	C10H21NO6PR	1-Alkenylglycerophosphocholine	1-O-(alk-1-enyl)-sn-glycero-3-phosphocholine	1-O-Alk-1-enyl-glycero-3-phosphocholine	1-Alkenyl-sn-glycero-3-phosphocholine	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO\\C=C\\[*]		chebi:64590	chebi:76170		kegg	C04517;	;formula	C10H21NO6PR
chebi:101061				2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		C23H27N3O4	InChI=1S/C23H27N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-12,16,19-21,27H,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19+,20+,21-/m1/s1	409.479	GWEQQAXOIQTOQH-MBPVOVBZSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3				lincs	LSM-12434;	;formula	C23H27N3O4
chebi:114116				(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@@H]1CNC)[C@@H](C)CO	KUOLKNDJLDMVPT-QEEYODRMSA-N	C22H29N3O4	399.484	InChI=1S/C22H29N3O4/c1-14-12-25(15(2)13-26)22(27)19-9-17(16-5-7-18(28-4)8-6-16)10-24-21(19)29-20(14)11-23-3/h5-10,14-15,20,23,26H,11-13H2,1-4H3/t14-,15+,20-/m1/s1				lincs	LSM-25548;	;formula	C22H29N3O4
chebi:112829				1-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-3-propan-2-ylthiourea		HBGKGHZTNYTFMD-UHFFFAOYSA-N	InChI=1S/C14H19N3S/c1-10(2)15-14(18)17-16-13-9-5-7-11-6-3-4-8-12(11)13/h3-4,6,8,10H,5,7,9H2,1-2H3,(H2,15,17,18)	C14H19N3S	261.387	CC(C)NC(=S)NN=C1CCCC2=CC=CC=C21				lincs	LSM-24239;	;formula	C14H19N3S
chebi:92462				2-(4-methoxyphenyl)-1,2-benzothiazol-3-one		257.309	COC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3S2	ADVCMQZATPXDMZ-UHFFFAOYSA-N	InChI=1S/C14H11NO2S/c1-17-11-8-6-10(7-9-11)15-14(16)12-4-2-3-5-13(12)18-15/h2-9H,1H3	C14H11NO2S				lincs	LSM-2577;	;formula	C14H11NO2S
chebi:25896				pentaric acid		pentaric acid	pentaric acids		chebi:22290		formula	
chebi:127603				1-[[(3R,9R,10R)-16-[[anilino(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		645.790	YVJGPPMIPDJUMP-CYNXIGLJSA-N	C36H47N5O6	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4	InChI=1S/C36H47N5O6/c1-25-22-41(26(2)24-42)34(43)31-21-30(38-35(44)37-28-14-7-5-8-15-28)18-19-32(31)47-27(3)13-11-12-20-46-33(25)23-40(4)36(45)39-29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,42H,11-13,20,22-24H2,1-4H3,(H,39,45)(H2,37,38,44)/t25-,26+,27-,33+/m1/s1		chebi:24995		lincs	LSM-39160;	;formula	C36H47N5O6
chebi:16682		chebi:7186	chebi:21599	chebi:12449		N-acetyl-beta-alanine		CC(=O)NCCC(O)=O	131.12990	InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)	C5H9NO3	3-acetamidopropanoic acid	3-(acetylamino)propanoic acid	LJLLAWRMBZNPMO-UHFFFAOYSA-N	N-Acetyl-beta-alanine		chebi:21575		cas	3025-95-4;	;kegg	C01073;	;gmelin	1317687;	;formula	C5H9NO3;	;beilstein	1704093;	;metacyc	CPD-580;	;reaxys	1704093
chebi:77424		chebi:20306		4-amino-2,6-dinitrotoluene		InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3	4-Amino-1-methyl-2,6-dinitrobenzene	197.14820	NSC 25010	4-Methyl-3,5-dinitrophenylamine	Cc1c(cc(N)cc1[N+]([O-])=O)[N+]([O-])=O	2,6-Dinitro-4-aminotoluene	4-methyl-3,5-dinitroaniline	4-ADNT	4-Methyl-3,5-dinitrobenzenamine	3,5-Dinitro-p-toluidine	C7H7N3O4	3,5-Dinitro-4-methylaniline	KQRJATLINVYHEZ-UHFFFAOYSA-N				cas	19406-51-0;	;kegg	C16394;	;formula	C7H7N3O4;	;um-bbd_compid	c0455;	;beilstein	2462150;	;reaxys	2462150;	;pmid	15081777	23983501	20390867	24234379	3378017	11467731	15820102	9198535;	;metacyc	CPD-10455
chebi:34575		chebi:132360		bisphenol F		p,p'-bis(hydroxyphenyl)methane	Bis(4-hydroxyphenyl)methane	BPF	4,4'-methylenebis(phenol)	C1=CC(=CC=C1CC2=CC=C(C=C2)O)O	para-(para-hydroxybenzyl)phenol	bis(p-hydroxyphenyl)methane	4-(4-hydroxybenzyl)phenol	4,4'-Dihydroxydiphenylmethane	bis(para-hydroxyphenyl)methane	4,4'-bisphenol F	p-(p-hydroxybenzyl)phenol	C13H12O2	PXKLMJQFEQBVLD-UHFFFAOYSA-N	InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2	4,4'-methylenediphenol	200.234				wikipedia	Bisphenol_F;	;kegg	C14298;	;formula	C13H12O2	200.234;	;cas	620-92-8;	;pmid	18973785	18024680	25475787	26957022	26555822	26945833	26766355	27154708	26838047	25965889;	;reaxys	2049425
chebi:94850				3-(4-fluorophenyl)-1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	InChI=1S/C31H33F4N5O5/c1-18-15-40(19(2)17-41)28(42)25-14-24(37-29(43)36-22-8-4-20(5-9-22)31(33,34)35)12-13-26(25)45-27(18)16-39(3)30(44)38-23-10-6-21(32)7-11-23/h4-14,18-19,27,41H,15-17H2,1-3H3,(H,38,44)(H2,36,37,43)/t18-,19-,27+/m1/s1	C31H33F4N5O5	RYXOQQNEEVIEQP-KFDHSVMUSA-N	631.619				lincs	LSM-6069;	;formula	C31H33F4N5O5
chebi:109140				3-[5-[(4-chlorophenyl)methylthio]-1,3,4-oxadiazol-2-yl]-1-(phenylmethyl)-2-pyridinone		InChI=1S/C21H16ClN3O2S/c22-17-10-8-16(9-11-17)14-28-21-24-23-19(27-21)18-7-4-12-25(20(18)26)13-15-5-2-1-3-6-15/h1-12H,13-14H2	C21H16ClN3O2S	C1=CC=C(C=C1)CN2C=CC=C(C2=O)C3=NN=C(O3)SCC4=CC=C(C=C4)Cl	ZTSBHBIEADMSQQ-UHFFFAOYSA-N	409.890		chebi:35683		lincs	LSM-20538;	;formula	C21H16ClN3O2S
chebi:9120				Serratanidine		YCOAYVRPLHVBDP-YSHXYTTRSA-N	C16H25NO4	C[C@@]1(O)C[C@H](O)[C@]23CCCN4CCC[C@]24C(=O)C[C@@H]3[C@H]1O	295.375	Serratanidine	InChI=1S/C16H25NO4/c1-14(21)9-12(19)15-4-2-6-17-7-3-5-16(15,17)11(18)8-10(15)13(14)20/h10,12-13,19-21H,2-9H2,1H3/t10-,12+,13-,14-,15-,16+/m1/s1				cas	19637-58-2;	;kegg	C09899;	;knapsack	C00001957;	;formula	C16H25NO4
chebi:60536				molybdopterin cytosine dinucleotide(3-)		WKSPNQYEWZEMMI-FEFZDOOUSA-K	[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2	molybdopterin cytosine dinucleotide	697.50900	InChI=1S/C19H26N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30)/p-3/t5-,6-,8+,10-,11-,16-,17-/m1/s1	C19H23N8O13P2S2	5'-O-{[({[(5aR,8R,9aR)-2-amino-4-oxo-6-sulfanyl-7-sulfido-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}phosphinato)oxy]phosphinato}cytidine				formula	C19H23N8O13P2S2
chebi:33123				cyclotetraborane		HQGQIHKCIFSJKV-UHFFFAOYSA-N	47.27576	B4H4	tetraboretane	InChI=1S/B4H4/c1-2-4-3-1/h1-4H	cyclotetraborane	[H]B1B([H])B([H])B1[H]	cyclotetraborane(4)				gmelin	485614;	;formula	B4H4
chebi:74121				O-dodecanedioylcarnitine		VJPIDPQNAYWULC-UHFFFAOYSA-N	InChI=1S/C19H35NO6/c1-20(2,3)16(14-15-18(23)24)26-19(25)13-11-9-7-5-4-6-8-10-12-17(21)22/h16H,4-15H2,1-3H3,(H-,21,22,23,24)	C[N+](C)(C)C(CCC([O-])=O)OC(=O)CCCCCCCCCCC(O)=O	dodecanedioylcarnitine	373.48430	C19H35NO6	4-[(11-carboxyundecanoyl)oxy]-4-(trimethylammonio)butanoate		chebi:17387		formula	C19H35NO6
chebi:32286				alfuzosin hydrochloride		Uroxatral	N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}tetrahydrofuran-2-carboxamide hydrochloride	InChI=1S/C19H27N5O4.ClH/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19;/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23);1H	C19H28ClN5O4	(+-)-N-(3-((4-Amino-6,7-dimethoxy-2-quinazolinyl)methylamino)propyl)tetrahydro-2-furamide monohydrochloride	YTNKWDJILNVLGX-UHFFFAOYSA-N	425.90962	C19H27N5O4.HCl	[H+].[Cl-].COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C1CCCO1				beilstein	6034829;	;drugbank	DB00346;	;kegg	D01692;	;formula	C19H28ClN5O4	C19H27N5O4.HCl;	;cas	81403-68-1
chebi:57777				1,4,5,6-tetrahydro-6-oxonicotinate		InChI=1S/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)/p-1	1,4,5,6-tetrahydro-6-oxonicotinate anion	C6H6NO3	140.11670	1,4,5,6-tetrahydro-6-oxonicotinate	[O-]C(=O)C1=CNC(=O)CC1	SDKCWSUZEUBWLP-UHFFFAOYSA-M	6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate		chebi:35974		formula	C6H6NO3
chebi:5995				Isochlorogenic acid b		O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H]1OC(=O)\\C=C\\c1ccc(O)c(O)c1)C(O)=O	C25H24O12	InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1	Isochlorogenic acid b	UFCLZKMFXSILNL-PSEXTPKNSA-N	516.452		chebi:26493		cas	14534-61-3;	;kegg	C10468;	;knapsack	C00002751;	;formula	C25H24O12
chebi:127202				(4R,7R)-4-[(4-methoxyphenyl)methyl]-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		BUJNRAADAGIHRJ-LPHOPBHVSA-N	InChI=1S/C20H28N4O3/c1-14(2)19-13-27-12-17-11-24(23-22-17)9-8-16(20(25)21-19)10-15-4-6-18(26-3)7-5-15/h4-7,11,14,16,19H,8-10,12-13H2,1-3H3,(H,21,25)/t16-,19-/m0/s1	CC(C)[C@@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2	C20H28N4O3	372.462		chebi:24995		lincs	LSM-38762;	;formula	C20H28N4O3
chebi:38852				4-bromo-2-chlorophenol		VIBJPUXLAKVICD-UHFFFAOYSA-N	4-bromo-2-chlorophenol	Oc1ccc(Br)cc1Cl	C6H4BrClO	InChI=1S/C6H4BrClO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H	2-Chloro-4-bromophenol	207.45206				cas	3964-56-5;	;beilstein	2042867;	;formula	C6H4BrClO
chebi:112898				3-methyl-7-[(3-methylphenyl)methylthio]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one		304.393	BLQALIGCXVHCBE-UHFFFAOYSA-N	InChI=1S/C13H12N4OS2/c1-8-4-3-5-10(6-8)7-19-13-16-17-11(18)9(2)14-15-12(17)20-13/h3-6H,7H2,1-2H3	C13H12N4OS2	CC1=CC(=CC=C1)CSC2=NN3C(=O)C(=NN=C3S2)C		chebi:35683		lincs	LSM-24308;	;formula	C13H12N4OS2
chebi:59679				phospholipomannan		phospholipomannans		chebi:24410		pmid	12138092;	;formula	
chebi:123661				4-chloro-N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl	InChI=1S/C30H44ClN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22+,23-,29-/m1/s1	LZRQCLPDICKWHD-CPVANYHMSA-N	C30H44ClN3O6S	610.207		chebi:24995		lincs	LSM-35103;	;formula	C30H44ClN3O6S
chebi:16932		chebi:13478	chebi:13459	chebi:22123	chebi:9830		UDP-N-acetylmuramoyl-L-alanine		NTMMCWJNQNKACG-CPDMUANVSA-N	C23H36N4O20P2	750.49442	uridine 5'-(3-{2-acetylamino-3-O-[2-(L-alaninocarboxy)ethyl]-2-deoxy-D-glucopyranosyl}dihydrogen diphosphate)	InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22?/m0/s1	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O		chebi:35258		beilstein	8249201;	;formula	C23H36N4O20P2
chebi:96344				N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide		464.558	YBQMRNJYNXSOKR-YCRNBWNJSA-N	C26H32N4O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)C)O[C@@H]1CN(C)C(=O)C3=CN=CC=C3)[C@H](C)CO	InChI=1S/C26H32N4O4/c1-17(2)8-9-20-11-22-24(28-12-20)34-23(18(3)14-30(26(22)33)19(4)16-31)15-29(5)25(32)21-7-6-10-27-13-21/h6-7,10-13,17-19,23,31H,14-16H2,1-5H3/t18-,19+,23+/m0/s1		chebi:25529		lincs	LSM-7723;	;formula	C26H32N4O4
chebi:83489				fipronil-desulfinyl		389.08300	InChI=1S/C12H4Cl2F6N4/c13-5-1-4(11(15,16)17)2-6(14)9(5)24-10(22)8(12(18,19)20)7(3-21)23-24/h1-2H,22H2	5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyrazole-3-carbonitrile	C12H4Cl2F6N4	Nc1c(c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)C(F)(F)F	JWKXVHLIRTVXLD-UHFFFAOYSA-N		chebi:18379	chebi:23697		pmid	20364247	24360469	19424647;	;formula	C12H4Cl2F6N4;	;reaxys	8086492
chebi:53729		chebi:373213		divinyl sulfone		AFOSIXZFDONLBT-UHFFFAOYSA-N	Vinyl sulfone	InChI=1S/C4H6O2S/c1-3-7(5,6)4-2/h3-4H,1-2H2	Divinyl sulphone	1-(Vinylsulfonyl)ethylene	118.15400	(CH2=CH)2SO2	Ethenesulfonyl-ethene	1,1'-Sulphonylbisethene	C4H6O2S	C=CS(=O)(=O)C=C	vinyl sulphone	Bis(ethenyl)sulfone	1,1'-sulfonyldiethene				beilstein	1071329;	;gmelin	558721;	;formula	C4H6O2S;	;cas	77-77-0;	;pmid	23842569	11696055	12639572	24299766;	;reaxys	1071329
chebi:77151				ginsenoside Rg2		Prosapogenin C2	InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1	(3beta,6alpha,12beta)-3,12,20-trihydroxydammar-24-en-6-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	Chikusetsusaponin I	C42H72O13	785.01330	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)[C@@](C)(O)CCC=C(C)C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O	AGBCLJAHARWNLA-DQUQINEDSA-N	ginsenoside Rg2	Ginsenoside C	(3beta,6alpha,12beta)-3,12,20-trihydroxydammar-24-en-6-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside		chebi:36836	chebi:22798		cas	52286-74-5;	;hmdb	HMDB35395;	;formula	C42H72O13;	;beilstein	6627213;	;reaxys	5720818;	;metacyc	CPD-15444;	;pmid	22062806	23742679	20508917	24198651	24117771	12661769	19673396	22261865	15617510	23626475	22031031
chebi:8475				Propanethial S-oxide		90.145	Propanethial S-oxide	CCC=S=O	C3H6OS	Thiopropanal S-oxide	BAZSXBOAXJLRNH-UHFFFAOYSA-N	InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3				cas	32157-29-2;	;kegg	C08389;	;knapsack	C00001266;	;formula	C3H6OS
chebi:46916				vinyl acetate		vinyl acetate	C4H6O2	acetoxyethene	acetic acid ethenyl ester	ethenyl ethanoate	acetic acid vinyl ester	vinyl ethanoate	InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3	ethenyl acetate	Essigsaeurevinylester	Vinylacetat	1-acetoxyethylene	Vinylazetat	CC(=O)OC=C	86.08924	XTXRWKRVRITETP-UHFFFAOYSA-N		chebi:47622		beilstein	1209327	4290704;	;cas	108-05-4;	;kegg	C19309;	;formula	C4H6O2
chebi:116318				2-[[2-(carbamoylthio)-1-oxoethyl]amino]benzoic acid		NWUAPELPCMQTDN-UHFFFAOYSA-N	InChI=1S/C10H10N2O4S/c11-10(16)17-5-8(13)12-7-4-2-1-3-6(7)9(14)15/h1-4H,5H2,(H2,11,16)(H,12,13)(H,14,15)	C1=CC=C(C(=C1)C(=O)O)NC(=O)CSC(=O)N	254.264	C10H10N2O4S		chebi:48470		lincs	LSM-27772;	;formula	C10H10N2O4S
chebi:74371				phosphatidylinositol 36:1(1-)		phosphatidylinositol(36:1)	PI(36:1)	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	C45H84O13P	PI 36:1	863.5649137		chebi:57880		formula	C45H84O13P
chebi:53413				poly(D-lysine) macromolecule		poly(D-lysine)	poly{imino[(2R)-2-amino-1-oxohexane-1,6-diyl]}	poly[(R)-lysine]	(C8H18N2O)n	PDL		chebi:53411		formula	(C8H18N2O)n
chebi:61163				D-alanyl-(R)-lactic acid		D-alanyl-D-lactic acid	(2R)-2-(D-alanyloxy)propanoic acid	C[C@@H](N)C(=O)O[C@H](C)C(O)=O	C6H11NO4	(R)-alanyl-(R)-lactic acid	(R)-2-((R)-2-aminopropanoyloxy)propionic acid	(2R)-2-(D-alanyloxy)propionic acid	D-alanyl-D-lactate	D-alanyl-(R)-lactate	161.15580	InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m1/s1	QLYOONKPELZQGZ-QWWZWVQMSA-N	(R)-2-((R)-2-aminopropanoyloxy)propanoic acid		chebi:61165	chebi:23643		cas	136577-07-6;	;reaxys	20500156;	;formula	C6H11NO4
chebi:118590				2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[(3-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-(4-pyrimidinylmethyl)acetamide		C21H27N5O5	InChI=1S/C21H27N5O5/c1-30-16-4-2-3-14(9-16)25-21(29)26-18-6-5-17(31-19(18)12-27)10-20(28)23-11-15-7-8-22-13-24-15/h2-4,7-9,13,17-19,27H,5-6,10-12H2,1H3,(H,23,28)(H2,25,26,29)/t17-,18-,19-/m0/s1	COC1=CC=CC(=C1)NC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3=NC=NC=C3	UTNFYOAWBFBPFR-FHWLQOOXSA-N	429.470				lincs	LSM-30039;	;formula	C21H27N5O5
chebi:7872				oxytocin		oxytocine	OT	oxytocinum	1-({(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-(4-hydroxybenzyl)-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-L-prolyl-L-leucylglycinamide	Ocytocin	oxytocin	L-Cysteinyl-L-tyrosyl-L-isoleucyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-leucylglycinamide cyclic(1-6)-disulfide	C43H66N12O12S2	oxitocina	Syntocinon	3-Isoleucine-8-leucine vasopressin	Piton S	Pitocin	InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1	XNOPRXBHLZRZKH-DSZYJQQASA-N	[H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC	OXT	Endopituitrina	Orasthin	(1-Hemicystine)oxytocin	Oxytocin	1007.18982		chebi:24533	chebi:25905		wikipedia	Oxytocin;	;beilstein	3586108;	;kegg	C00746	D00089;	;hmdb	HMDB02865;	;formula	C43H66N12O12S2;	;drugbank	DB00107;	;cas	50-56-6;	;patent	US2938891	US3076797;	;pmid	19369205	25209411	11134819	18988842	24706799	18593851	19104313	19482229	13305558	15815422
chebi:99985				(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C25H30FN3O3	CGXNZKQEBMYQRR-LBVMUVSTSA-N	InChI=1S/C25H30FN3O3/c1-2-11-27-24(31)23-19(14-30)18-13-28-21(22(18)29(23)12-15-7-8-15)10-9-17(25(28)32)16-5-3-4-6-20(16)26/h3-6,9-10,15,18-19,22-23,30H,2,7-8,11-14H2,1H3,(H,27,31)/t18-,19-,22+,23-/m0/s1	439.523	CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4F)[C@@H]2N1CC5CC5)CO				lincs	LSM-11364;	;formula	C25H30FN3O3
chebi:52092				ethoxide		C2H5O	ethoxy anion	CC[O-]	45.06050	InChI=1S/C2H5O/c1-2-3/h2H2,1H3/q-1	HHFAWKCIHAUFRX-UHFFFAOYSA-N				beilstein	1839415;	;reaxys	1839415;	;formula	C2H5O
chebi:101511				3-chloro-N-[(2S,3R)-4-[(3-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		WFGAJOALFFTPKS-HYFFOGBASA-N	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@@H](CN(C)S(=O)(=O)C2=CC(=CC=C2)Cl)OC	C22H30Cl2N2O6S2	InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-10-6-8-19(24)12-21)22(32-4)14-25(3)33(28,29)20-9-5-7-18(23)11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17+,22-/m1/s1	553.522		chebi:35358		lincs	LSM-12874;	;formula	C22H30Cl2N2O6S2
chebi:123204				7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(1-piperidinylmethyl)purine-2,6-dione		C20H23ClFN5O2	419.881	InChI=1S/C20H23ClFN5O2/c1-24-18-17(19(28)25(2)20(24)29)27(11-13-14(21)7-6-8-15(13)22)16(23-18)12-26-9-4-3-5-10-26/h6-8H,3-5,9-12H2,1-2H3	GQYNQHXEXRNBOH-UHFFFAOYSA-N	CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCCCC3)CC4=C(C=CC=C4Cl)F				lincs	LSM-34646;	;formula	C20H23ClFN5O2
chebi:17376		chebi:4052	chebi:23513	chebi:14062		cystine		240.30256	3,3'-disulfanediylbis(2-aminopropanoic acid)	alpha-Diamino-beta-dithiolactic acid	cystine	Cystine	C6H12N2O4S2	InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)	3,3'-dithiobis(2-aminopropanoic acid)	cistina	Cystin	LEVWYRKDKASIDU-UHFFFAOYSA-N	NC(CSSCC(N)C(O)=O)C(O)=O	Dicysteine	Zystin		chebi:35489	chebi:26834		wikipedia	Cystine;	;beilstein	1728091;	;kegg	C01420;	;gmelin	83347;	;formula	C6H12N2O4S2;	;cas	923-32-0;	;pmid	24525030	24327171	24525029	18608550;	;reaxys	1728091
chebi:83194				flufenoxystrobin		Methyl (alphaE)-2-((2-chloro-4-(trifluoromethyl)phenoxy)methyl)-alpha-(methoxymethylene)benzeneacetate	methyl (2E)-2-(2-{[2-chloro-4-(trifluoromethyl)phenoxy]methyl}phenyl)-3-methoxyprop-2-enoate	Flufenoxystrobine	MBHXIQDIVCJZTD-RVDMUPIBSA-N	C19H16ClF3O4	methyl (alphaE)-2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-alpha-(methoxymethylene)benzeneacetate	CO\\C=C(\\C(=O)OC)c1ccccc1COc1ccc(cc1Cl)C(F)(F)F	400.77600	InChI=1S/C19H16ClF3O4/c1-25-11-15(18(24)26-2)14-6-4-3-5-12(14)10-27-17-8-7-13(9-16(17)20)19(21,22)23/h3-9,11H,10H2,1-2H3/b15-11+	methyl (2E)-2-{2-[(2-chloro-alpha,alpha,alpha-trifluoro-p-tolyloxy)methyl]phenyl}-3-methoxyacrylate		chebi:86484	chebi:35618	chebi:51702	chebi:25248	chebi:47985		cas	918162-02-4;	;patent	WO2012025472	EP1897866;	;reaxys	11654843;	;formula	C19H16ClF3O4;	;pesticides	flufenoxystrobin
chebi:36219		chebi:6353	chebi:43627	chebi:35461		alpha-lactose		C12H22O11	Milk sugar	Anhydrous lactose	beta-D-Galp-(1->4)-alpha-D-Glcp	1-beta-D-Galactopyranosyl-4-alpha-D-glucopyranose	beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	GUBGYTABKSRVRQ-XLOQQCSPSA-N	4-O-beta-D-galactopyranosyl-alpha-D-glucopyranose	LACTOSE	342.29648	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1	Lactose	alpha-Lactose		chebi:17716		pmid	2432147;	;cas	14641-93-1;	;pdbechem	LBT;	;formula	C12H22O11;	;beilstein	90842;	;drugbank	DB04465;	;reaxys	90842;	;metacyc	LACTOSE
chebi:119787				N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide		InChI=1S/C15H19N3O2S/c1-15(2,3)11-7-5-10(6-8-11)13-17-18-14(21-13)16-12(19)9-20-4/h5-8H,9H2,1-4H3,(H,16,18,19)	HXEITSCBQYERQP-UHFFFAOYSA-N	305.397	C15H19N3O2S	CC(C)(C)C1=CC=C(C=C1)C2=NN=C(S2)NC(=O)COC				lincs	LSM-31231;	;formula	C15H19N3O2S
chebi:126495				LSM-38059		RZMBMSVRIOKJNG-CCDWMCETSA-N	InChI=1S/C26H33N3O3/c1-3-6-19-7-9-20(10-8-19)25-23-17-28(15-4-5-16-29(23)24(25)18-30)26(31)27-21-11-13-22(32-2)14-12-21/h3,6-14,23-25,30H,4-5,15-18H2,1-2H3,(H,27,31)/t23-,24-,25+/m0/s1	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=C(C=C4)OC	435.560	C26H33N3O3				lincs	LSM-38059;	;formula	C26H33N3O3
chebi:101738				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide		InChI=1S/C25H39N3O5/c1-31-21-6-4-19(5-7-21)15-28-16-20(29)17-32-18-24-23(28)9-8-22(33-24)14-25(30)26-10-13-27-11-2-3-12-27/h4-7,20,22-24,29H,2-3,8-18H2,1H3,(H,26,30)/t20-,22+,23-,24+/m1/s1	COC1=CC=C(C=C1)CN2C[C@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)NCCN4CCCC4)O	C25H39N3O5	JSQZMBUYZHIIMM-ONTLXTELSA-N	461.595				lincs	LSM-13100;	;formula	C25H39N3O5
chebi:95788				4-chloro-N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@H](C)CO	FLBHXJCYMARYBO-LZJOCLMNSA-N	InChI=1S/C22H32ClN5O5S/c1-16-11-28(17(2)14-29)22(30)5-4-10-27-12-19(24-25-27)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,12,16-17,21,29H,4-5,10-11,13-15H2,1-3H3/t16-,17-,21+/m1/s1	514.040	C22H32ClN5O5S		chebi:24995		lincs	LSM-7167;	;formula	C22H32ClN5O5S
chebi:9688		chebi:552470		trichodermin		HNEGCRMUYSKRRR-NWHWRWDZSA-N	C17H24O4	InChI=1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,16-,17-/m1/s1	12,13-Epoxytrichothec-9-en-4-ol acetate	[H][C@]12C[C@@H](OC(C)=O)[C@](C)([C@@]3(C)CCC(C)=C[C@@]3([H])O1)[C@@]21CO1	(4beta,12R)-12,13-epoxytrichothec-9-en-4-yl acetate	292.37010		chebi:32955		cas	4682-50-2;	;kegg	C09741;	;formula	292.37010	C17H24O4;	;beilstein	6868411;	;patent	NL302527;	;pmid	4750433	6757231;	;knapsack	C00003195
chebi:95405				(3R,9R,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		InChI=1S/C32H47N3O6/c1-22-17-35(23(2)20-36)32(37)27-16-26(33(4)5)11-13-28(27)41-24(3)9-7-8-14-38-31(22)19-34(6)18-25-10-12-29-30(15-25)40-21-39-29/h10-13,15-16,22-24,31,36H,7-9,14,17-21H2,1-6H3/t22-,23+,24-,31+/m1/s1	WIYHORLWMFSPCL-WDCHQWTNSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	569.733	C32H47N3O6		chebi:24995		lincs	LSM-6784;	;formula	C32H47N3O6
chebi:57663				2-caffeoylisocitrate(3-)		1-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propane-1,2,3-tricarboxylate	2-caffeoylisocitrate trianion	C15H11O10	351.24180	KYSQDMNDMYECNZ-RQOWECAXSA-K	InChI=1S/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/p-3/b4-2-	Oc1ccc(\\C=C/C(=O)OC(C(CC([O-])=O)C([O-])=O)C([O-])=O)cc1O		chebi:27092		formula	C15H11O10
chebi:118414				1-(2,5-difluorophenyl)-3-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]urea		InChI=1S/C22H27F2N3O5S/c1-14-3-2-4-17(11-14)33(30,31)27-19-8-6-16(32-21(19)13-28)9-10-25-22(29)26-20-12-15(23)5-7-18(20)24/h2-5,7,11-12,16,19,21,27-28H,6,8-10,13H2,1H3,(H2,25,26,29)/t16-,19+,21+/m0/s1	CC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)NC3=C(C=CC(=C3)F)F	GELVUGAWQDMXAC-LDQXTDLNSA-N	C22H27F2N3O5S	483.531				lincs	LSM-29863;	;formula	C22H27F2N3O5S
chebi:129064				[(1S,2aR,8bR)-1-(hydroxymethyl)-4-[(3-methoxyphenyl)-oxomethyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(4-fluorophenyl)methanone		446.471	COC1=CC=CC(=C1)C(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C4=CC=C(C=C4)F)CO)C5=CC=CC=C52	InChI=1S/C26H23FN2O4/c1-33-19-6-4-5-17(13-19)25(31)28-14-22-24(20-7-2-3-8-21(20)28)23(15-30)29(22)26(32)16-9-11-18(27)12-10-16/h2-13,22-24,30H,14-15H2,1H3/t22-,23+,24+/m0/s1	C26H23FN2O4	DMZOAGGJCGYILZ-RBZQAINGSA-N				lincs	LSM-40616;	;formula	C26H23FN2O4
chebi:124604				N-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		InChI=1S/C28H40N4O6S/c1-20-17-32(21(2)19-33)28(35)24-16-22(29-27(34)12-9-15-30(3)4)13-14-25(24)38-26(20)18-31(5)39(36,37)23-10-7-6-8-11-23/h6-8,10-11,13-14,16,20-21,26,33H,9,12,15,17-19H2,1-5H3,(H,29,34)/t20-,21-,26-/m0/s1	C28H40N4O6S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO	RYGUZWJSQXSRBK-WOVHNISZSA-N	560.708		chebi:35358		lincs	LSM-36046;	;formula	C28H40N4O6S
chebi:5864		chebi:219640		ifosfamide		isosfamide	ClCCNP1(=O)OCCCN1CCCl	N,3-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide	HOMGKSMUEGBAAB-UHFFFAOYSA-N	C7H15Cl2N2O2P	ifosfamidum	261.08600	Isofosfamide	InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)	Isophosphamide	Iphosphamide	3-(2-chloroethyl)-2-((2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorine 2-oxide	ifosfamide	ifosfamida				wikipedia	Ifosfamide;	;beilstein	611835;	;lincs	LSM-5118;	;kegg	D00343	C07047;	;hmdb	HMDB15312;	;formula	C7H15Cl2N2O2P	261.08600;	;cas	3778-73-2;	;drugbank	DB01181;	;reaxys	5802893;	;pmid	11550152	11669554
chebi:38704				isocarbophos		C11H16NO4PS	InChI=1S/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18)	Isopropyl 2-((aminomethoxyphosphinothioyl)oxy)benzoate	propan-2-yl 2-{[amino(methoxy)phosphorothioyl]oxy}benzoate	isopropyl O-(methoxyaminothiophosphoryl)salicylate	289.28884	YFVOXLJXJBQDEF-UHFFFAOYSA-N	COP(N)(=S)Oc1ccccc1C(=O)OC(C)C	O-Methylphosphoramidothioate, O-ester with isopropyl salicylate				cas	24353-61-5;	;formula	C11H16NO4PS
chebi:123938				4-[[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O	JGZXBABAHUXSMS-UTSVKBTJSA-N	InChI=1S/C32H47N3O6/c1-22-18-35(23(2)21-36)31(37)28-17-27(33(4)5)14-15-29(28)41-24(3)9-7-8-16-40-30(22)20-34(6)19-25-10-12-26(13-11-25)32(38)39/h10-15,17,22-24,30,36H,7-9,16,18-21H2,1-6H3,(H,38,39)/t22-,23+,24-,30-/m1/s1	569.733	C32H47N3O6		chebi:24995		lincs	LSM-35380;	;formula	C32H47N3O6
chebi:16271		chebi:64699	chebi:12200	chebi:20718	chebi:2239		2-exo-hydroxy-1,8-cineole		2-exo-hydroxy-1,8-cineole	CC1(C)O[C@]2(C)CC[C@H]1C[C@@H]2O	(1R,4S,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol	InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1	6-endo-Hydroxycineole	YVCUGZBVCHODNB-OYNCUSHFSA-N	C10H18O2	170.24870		chebi:23243		beilstein	5727572;	;kegg	C03092;	;pmid	11159812;	;formula	C10H18O2;	;lipid_maps_instance	LMPR0102090065
chebi:112011				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C	InChI=1S/C27H37N3O4/c1-6-14-30-16-19(2)25(33-5)17-29(4)27(32)23-15-22(12-13-24(23)34-18-20(30)3)28-26(31)21-10-8-7-9-11-21/h7-13,15,19-20,25H,6,14,16-18H2,1-5H3,(H,28,31)/t19-,20-,25-/m0/s1	SWHZQECMUFTZAT-RLSLOFABSA-N	467.601	C27H37N3O4		chebi:24995		lincs	LSM-23424;	;formula	C27H37N3O4
chebi:107647				2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-2-(1-pyrrolidinyl)cyclohexyl]acetamide		VQLPLYSROCPWFF-ROUUACIJSA-N	369.329	C19H26Cl2N2O	CN([C@H]1CCCC[C@@H]1N2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl	InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m0/s1		chebi:22160		lincs	LSM-19013;	;formula	C19H26Cl2N2O
chebi:115746				N-[1-(3-methoxyphenyl)-3-(1-naphthalenylamino)-3-oxopropyl]benzamide		InChI=1S/C27H24N2O3/c1-32-22-14-7-13-21(17-22)25(29-27(31)20-10-3-2-4-11-20)18-26(30)28-24-16-8-12-19-9-5-6-15-23(19)24/h2-17,25H,18H2,1H3,(H,28,30)(H,29,31)	COC1=CC=CC(=C1)C(CC(=O)NC2=CC=CC3=CC=CC=C32)NC(=O)C4=CC=CC=C4	C27H24N2O3	424.492	HOVMMDREJSUEDD-UHFFFAOYSA-N		chebi:22702		lincs	LSM-27203;	;formula	C27H24N2O3
chebi:123443				4-(5-methyl-3-nitro-1-pyrazolyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide		VZXQLBZUZNULIW-UHFFFAOYSA-N	CC1=CC=C(C=C1)OC2=CC(=CC(=C2)[N+](=O)[O-])NC(=O)CCCN3C(=CC(=N3)[N+](=O)[O-])C	InChI=1S/C21H21N5O6/c1-14-5-7-18(8-6-14)32-19-12-16(11-17(13-19)25(28)29)22-21(27)4-3-9-24-15(2)10-20(23-24)26(30)31/h5-8,10-13H,3-4,9H2,1-2H3,(H,22,27)	439.422	C21H21N5O6		chebi:35618		lincs	LSM-34885;	;formula	C21H21N5O6
chebi:51784				ATTO 425-3		498.52508	ATTO 425 NHS-ester	PUEQEMDTFPYCDY-UHFFFAOYSA-N	C26H30N2O8	InChI=1S/C26H30N2O8/c1-5-34-24(32)18-12-16-11-17-15(2)14-26(3,4)27(19(17)13-20(16)35-25(18)33)10-6-7-23(31)36-28-21(29)8-9-22(28)30/h11-13,15H,5-10,14H2,1-4H3	ethyl 9-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-6,8,8-trimethyl-2-oxo-6,7,8,9-tetrahydro-2H-pyrano[3,2-g]quinoline-3-carboxylate	ATTO 425 succinimidyl ester	CCOC(=O)c1cc2cc3C(C)CC(C)(C)N(CCCC(=O)ON4C(=O)CCC4=O)c3cc2oc1=O		chebi:23990		formula	C26H30N2O8
chebi:51778				coumarin 522		9-methyl-4-(trifluoromethyl)-6,7,8,9-tetrahydro-2H-pyrano[3,2-g]quinolin-2-one	C14H12F3NO2	6,7,8,9-Tetrahydro-9-methyl-4-(trifluoromethyl)-2H-pyrano(3,2-q)quinolin-2-one	InChI=1S/C14H12F3NO2/c1-18-4-2-3-8-5-9-10(14(15,16)17)6-13(19)20-12(9)7-11(8)18/h5-7H,2-4H2,1H3	CN1CCCc2cc3c(cc(=O)oc3cc12)C(F)(F)F	IMVPLRZGEHZIEM-UHFFFAOYSA-N	283.24583				cas	53518-19-7;	;beilstein	1220944;	;formula	C14H12F3NO2
chebi:115291				N-[(4S,7S,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C23H33N3O5/c1-14-11-26(22(28)17-6-7-17)15(2)13-31-20-9-8-18(24-16(3)27)10-19(20)23(29)25(4)12-21(14)30-5/h8-10,14-15,17,21H,6-7,11-13H2,1-5H3,(H,24,27)/t14-,15-,21-/m0/s1	431.526	C23H33N3O5	OTZAREIZRHIYQA-GXZWQRSESA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CC3		chebi:24995		lincs	LSM-26748;	;formula	C23H33N3O5
chebi:82160				Fenson		InChI=1S/C12H9ClO3S/c13-10-6-8-11(9-7-10)16-17(14,15)12-4-2-1-3-5-12/h1-9H	SPJOZZSIXXJYBT-UHFFFAOYSA-N	268.71600	Clc1ccc(OS(=O)(=O)c2ccccc2)cc1	C12H9ClO3S		chebi:33555		cas	80-38-6;	;kegg	C19030;	;formula	C12H9ClO3S
chebi:102506				LSM-13855		RPGWXCDGQSLPTH-RLPNJSHFSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CN=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	526.670	InChI=1S/C32H38N4O3/c1-22-17-36(23(2)20-37)32(38)31-30(27-13-7-8-14-28(27)35(31)4)26-12-6-5-11-25(26)21-39-29(22)19-34(3)18-24-10-9-15-33-16-24/h5-16,22-23,29,37H,17-21H2,1-4H3/t22-,23+,29-/m1/s1	C32H38N4O3		chebi:46867		lincs	LSM-13855;	;formula	C32H38N4O3
chebi:62570				2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid		1-(carboxymethyl)octyl 3-[[6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl]oxy]decanoate	C32H58O13	FCBUKWWQSZQDDI-SESCQDRSSA-N	CCCCCCCC(CC(=O)OC(CCCCCCC)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	3-[(3-{[6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl]oxy}decanoyl)oxy]decanoic acid	Rhamnolipid 1	Rhamnolipid R2	650.79510	3-[[6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl]oxy]decanoic acid, 1-(carboxymethyl)octyl ester	InChI=1S/C32H58O13/c1-5-7-9-11-13-15-21(17-23(33)34)43-24(35)18-22(16-14-12-10-8-6-2)44-32-30(28(39)26(37)20(4)42-32)45-31-29(40)27(38)25(36)19(3)41-31/h19-22,25-32,36-40H,5-18H2,1-4H3,(H,33,34)/t19-,20-,21?,22?,25-,26-,27+,28+,29+,30+,31-,32-/m0/s1	2-Rrhdhd		chebi:27848		cas	4348-76-9;	;patent	WO2010080406;	;reaxys	5842116;	;formula	C32H58O13
chebi:73905				Gly-Gly-Phe		glycylglycylphenylalanine	glycylglycyl-L-phenylalanine	InChI=1S/C13H17N3O4/c14-7-11(17)15-8-12(18)16-10(13(19)20)6-9-4-2-1-3-5-9/h1-5,10H,6-8,14H2,(H,15,17)(H,16,18)(H,19,20)/t10-/m0/s1	NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O	279.29180	L-N-(N-glycylglycyl)-3-phenylalanine	C13H17N3O4	KAJAOGBVWCYGHZ-JTQLQIEISA-N	Gly-Gly-L-Phe		chebi:47923		cas	6234-26-0;	;reaxys	3000257;	;formula	C13H17N3O4
chebi:69214				methyl tumonoate B		CCCCCCC\\C=C(/C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@@H](C)C(=O)OC	RYWKXTITOBZASH-DZOJKPGOSA-N	(2R,3S)-1-{[(2S)-1-Methoxy-1-oxo-2-propanyl]oxy}-3-methyl-1-oxo-2-pentanyl 1-[(2R,3S,4E)-3-hydroxy-2,4-dimethyl-4-dodecenoyl]-L-prolinate	InChI=1S/C29H49NO8/c1-8-10-11-12-13-14-16-20(4)24(31)21(5)26(32)30-18-15-17-23(30)28(34)38-25(19(3)9-2)29(35)37-22(6)27(33)36-7/h16,19,21-25,31H,8-15,17-18H2,1-7H3/b20-16+/t19-,21+,22-,23-,24+,25+/m0/s1	539.70130	C29H49NO8		chebi:23643		pmid	21751786;	;formula	C29H49NO8
chebi:69124				2,3-dihydrowithaferin A		472.61360	C28H40O6	C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)CCC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO)C(=O)O1	InChI=1S/C28H40O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h15-16,18-21,23-24,29,31H,5-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1	YRXCLNDPESBJHL-CKNDUULBSA-N	(22R)-4beta,27-dihydroxy-5beta,6beta:22,26-diepoxyergost-24-ene-1,26-dione		chebi:15734	chebi:35681	chebi:32955	chebi:74716	chebi:18946		reaxys	6543749;	;formula	C28H40O6;	;pmid	22098611
chebi:108686				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		WXJCYEGRNWVSCE-RYTUXRKISA-N	InChI=1S/C29H37N3O6/c1-18-13-32(19(2)16-33)28(34)12-22-11-23(30-29(35)21-5-6-21)7-9-24(22)38-27(18)15-31(3)14-20-4-8-25-26(10-20)37-17-36-25/h4,7-11,18-19,21,27,33H,5-6,12-17H2,1-3H3,(H,30,35)/t18-,19+,27+/m1/s1	523.622	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	C29H37N3O6				lincs	LSM-20085;	;formula	C29H37N3O6
chebi:38008				2-(4-dimethylaminostyryl)-1-ethylpyridinium		[H]C(=C([H])c1cccc[n+]1CC)c1ccc(cc1)N(C)C	Daspei	253.36212	VZWMLCVBIUHDKX-UHFFFAOYSA-N	2-(4-dimethylaminostyryl)-1-ethylpyridinium	C17H21N2	InChI=1S/C17H21N2/c1-4-19-14-6-5-7-17(19)13-10-15-8-11-16(12-9-15)18(2)3/h5-14H,4H2,1-3H3/q+1	2-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylpyridinium	2-(dimethylaminostyryl)-1-ethylpyridinium				beilstein	4144847;	;cas	42457-53-4;	;formula	C17H21N2
chebi:34158				14alpha,17beta-Dihydroxyandrost-4-en-3-one		14-Hydroxytestosterone	InChI=1S/C19H28O3/c1-17-8-5-13(20)11-12(17)3-4-15-14(17)6-9-18(2)16(21)7-10-19(15,18)22/h11,14-16,21-22H,3-10H2,1-2H3/t14-,15+,16-,17-,18+,19+/m0/s1	C19H28O3	14alpha,17beta-Dihydroxyandrost-4-en-3-one	GLOZYJRFVSVZDB-XNIJUTNWSA-N	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@]1(O)CC[C@@H]2O	304.425				cas	4075-20-1;	;kegg	C14627;	;formula	C19H28O3
chebi:57886				2'-deoxy-5-methyl-5'-cytidylate(2-)		C10H14N3O7P	RGDVNLHBCKWZDA-XLPZGREQSA-L	2'-deoxy-5-methylcytidine 5'-phosphate	InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/p-2/t6-,7+,8+/m0/s1	Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)nc1N	319.20780	2'-deoxy-5-methyl-5'-cytidylate dianion	2'-deoxy-5-methyl-5'-O-phosphonatocytidine				formula	C10H14N3O7P
chebi:73195				concanamycin		concanamycins		chebi:25105	chebi:59780	chebi:25384		pmid	6511660	11437322	9023991;	;formula	
chebi:47697				4,5,6,7-TETRABROMOBENZOTRIAZOLE		4,5,6,7-TETRABROMOBENZOTRIAZOLE	InChI=1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)	C6HBr4N3	[H]n1nnc2c(Br)c(Br)c(Br)c(Br)c12	434.70836	OMZYUVOATZSGJY-UHFFFAOYSA-N	4,5,6,7-tetrabromo-1H-benzotriazole				pdbechem	TBS;	;lincs	LSM-4192;	;formula	C6HBr4N3
chebi:69289				sodium(E)-((1R,4aS,4bS,8aS,10aS)-1-(2-((R)-5-methoxy-2-oxo-2,5-dihydrofuran-3-yl)ethyl)-4b,8,8,10a-tetramethyldecahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate		AANADYPLGVVCHK-WAHTZHGESA-M	C26H39NaO7S	518.63800	[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=C[C@H](OC)OC4=O)\\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\\OS([O-])(=O)=O	InChI=1S/C26H40O7S.Na/c1-24(2)12-6-13-26(4)20(24)11-14-25(3)19(9-7-17-15-22(31-5)33-23(17)27)18(8-10-21(25)26)16-32-34(28,29)30;/h15-16,19-22H,6-14H2,1-5H3,(H,28,29,30);/q;+1/p-1/b18-16+;/t19-,20-,21-,22+,25+,26-;/m0./s1				pmid	21827183;	;formula	C26H39NaO7S
chebi:36614				grayanotoxane		C20H34	OPCBUBFCCPXFES-NPMIKPEISA-N	274.48396	[H][C@@]12CCC(C)(C)[C@@]1([H])CC[C@]13C[C@H](C)[C@H](CC[C@@]1([H])[C@@H]2C)C3	InChI=1S/C20H34/c1-13-11-20-10-8-18-16(7-9-19(18,3)4)14(2)17(20)6-5-15(13)12-20/h13-18H,5-12H2,1-4H3/t13-,14+,15+,16-,17-,18-,20+/m0/s1	grayanotoxane				formula	C20H34
chebi:22651				ascorbate				chebi:24961		formula	
chebi:103212				3-chloro-N-[(2S,3S)-4-[(4-fluorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide		C22H30ClFN2O6S2	InChI=1S/C22H30ClFN2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-7-5-6-18(23)12-21)22(32-4)14-25(3)33(28,29)20-10-8-19(24)9-11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17+,22+/m0/s1	KNLROJRONDBMAV-GSHUGGBRSA-N	537.068	C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)F)OC		chebi:35358		lincs	LSM-14556;	;formula	C22H30ClFN2O6S2
chebi:115003				N-(1H-indazol-6-yl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)thio]acetamide		CN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)C=NN3)C4=CC=CS4	370.455	PHVSJWUJLATVJJ-UHFFFAOYSA-N	InChI=1S/C16H14N6OS2/c1-22-15(13-3-2-6-24-13)20-21-16(22)25-9-14(23)18-11-5-4-10-8-17-19-12(10)7-11/h2-8H,9H2,1H3,(H,17,19)(H,18,23)	C16H14N6OS2				lincs	LSM-26465;	;formula	C16H14N6OS2
chebi:122438				N-[2-[(2R,5S,6R)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyridin-4-ylacetamide		TUNGNDZZYYVKEI-NEWSRXKRSA-N	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)CC2=CC=NC=C2)CO)NS(=O)(=O)C3=CC=CC=C3Cl	C21H26ClN3O5S	467.968	InChI=1S/C21H26ClN3O5S/c22-17-3-1-2-4-20(17)31(28,29)25-18-6-5-16(30-19(18)14-26)9-12-24-21(27)13-15-7-10-23-11-8-15/h1-4,7-8,10-11,16,18-19,25-26H,5-6,9,12-14H2,(H,24,27)/t16-,18+,19+/m1/s1				lincs	LSM-33881;	;formula	C21H26ClN3O5S
chebi:112194				4-[3-(3-methylanilino)-2-imidazo[1,2-a]pyrimidinyl]phenol		C19H16N4O	316.357	TZUHTYIMCNBSJD-UHFFFAOYSA-N	CC1=CC(=CC=C1)NC2=C(N=C3N2C=CC=N3)C4=CC=C(C=C4)O	InChI=1S/C19H16N4O/c1-13-4-2-5-15(12-13)21-18-17(14-6-8-16(24)9-7-14)22-19-20-10-3-11-23(18)19/h2-12,21,24H,1H3				lincs	LSM-23606;	;formula	C19H16N4O
chebi:105661				6-[(4-bromophenyl)-(1-pyrrolidinyl)methyl]-1,3-benzodioxol-5-ol		CNHAVYWPOCSGHE-UHFFFAOYSA-N	C18H18BrNO3	InChI=1S/C18H18BrNO3/c19-13-5-3-12(4-6-13)18(20-7-1-2-8-20)14-9-16-17(10-15(14)21)23-11-22-16/h3-6,9-10,18,21H,1-2,7-8,11H2	376.245	C1CCN(C1)C(C2=CC=C(C=C2)Br)C3=CC4=C(C=C3O)OCO4				lincs	LSM-17024;	;formula	C18H18BrNO3
chebi:9965				Vernolide		C19H22O7	Vernolide	362.375	CC(=C)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC\\C(CO[C@H]3O)=C\\[C@H]2OC(=O)C(=C)[C@H]12	InChI=1S/C19H22O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,12-15,18,22H,1,3-5,7-8H2,2H3/b11-6-/t12-,13+,14-,15+,18-,19-/m1/s1	ZGXVZQZFVYSUDU-ULYHCOEVSA-N		chebi:37581		cas	27428-86-0;	;kegg	C09583;	;knapsack	C00003388;	;formula	C19H22O7
chebi:112336				2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]thio]-1-thiophen-2-ylethanone		MRJMHSWLHWVYNV-UHFFFAOYSA-N	InChI=1S/C18H19N3O2S2/c1-12-6-4-7-15(13(12)2)23-10-17-19-20-18(21(17)3)25-11-14(22)16-8-5-9-24-16/h4-9H,10-11H2,1-3H3	373.495	C18H19N3O2S2	CC1=C(C(=CC=C1)OCC2=NN=C(N2C)SCC(=O)C3=CC=CS3)C		chebi:35618		lincs	LSM-23748;	;formula	C18H19N3O2S2
chebi:133071				N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonate		N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]-L-threonate	411.347	N(6)-threonylcarbamoyladenosine(1-)	N(6)-carbamoyl-L-threonyladenosine(1-)	UNUYMBPXEFMLNW-DWVDDHQFSA-M	C1(=NC=NC=2N(C=NC12)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO)NC(N[C@H](C([O-])=O)[C@@H](C)O)=O	N-{[(1S,2R)-1-carboxylato-2-hydroxypropyl]carbamoyl}adenosine	N(6)-carbamoylthreonyladenosine(1-)	C15H19N6O8	InChI=1S/C15H20N6O8/c1-5(23)7(14(26)27)19-15(28)20-11-8-12(17-3-16-11)21(4-18-8)13-10(25)9(24)6(2-22)29-13/h3-7,9-10,13,22-25H,2H2,1H3,(H,26,27)(H2,16,17,19,20,28)/p-1/t5-,6-,7+,9-,10-,13-/m1/s1	t(6)a(1-)		chebi:36059		formula	C15H19N6O8
chebi:125642				3-(2-chloro-7-methoxy-10-phenothiazinyl)-N,N-dimethyl-1-propanamine		348.892	InChI=1S/C18H21ClN2OS/c1-20(2)9-4-10-21-15-7-6-14(22-3)12-18(15)23-17-8-5-13(19)11-16(17)21/h5-8,11-12H,4,9-10H2,1-3H3	C18H21ClN2OS	CHMLDEAVRCQBPF-UHFFFAOYSA-N	CN(C)CCCN1C2=C(C=C(C=C2)OC)SC3=C1C=C(C=C3)Cl				lincs	LSM-37203;	;formula	C18H21ClN2OS
chebi:127468				[(1R)-1-(hydroxymethyl)-7-methoxy-1'-methylsulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-(4-oxanyl)methanone		491.602	InChI=1S/C24H33N3O6S/c1-32-17-3-4-18-19(13-17)25-22-20(14-28)27(23(29)16-5-11-33-12-6-16)15-24(21(18)22)7-9-26(10-8-24)34(2,30)31/h3-4,13,16,20,25,28H,5-12,14-15H2,1-2H3/t20-/m0/s1	OSCUPXLIQKAFLS-FQEVSTJZSA-N	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)S(=O)(=O)C)C(=O)C5CCOCC5)CO	C24H33N3O6S				lincs	LSM-39026;	;formula	C24H33N3O6S
chebi:25061				lipopeptide antibiotic		lipopeptide antibiotics		chebi:25903	chebi:46895		formula	
chebi:109410				4-hydroxy-1-methyl-N'-[(3-methylphenyl)-oxomethyl]-2-oxo-3-quinolinecarbohydrazide		351.357	VXOPKODTVDTKHL-UHFFFAOYSA-N	C19H17N3O4	CC1=CC=CC(=C1)C(=O)NNC(=O)C2=C(C3=CC=CC=C3N(C2=O)C)O	InChI=1S/C19H17N3O4/c1-11-6-5-7-12(10-11)17(24)20-21-18(25)15-16(23)13-8-3-4-9-14(13)22(2)19(15)26/h3-10,23H,1-2H3,(H,20,24)(H,21,25)				lincs	LSM-20808;	;formula	C19H17N3O4
chebi:66371				5-hydroxy-2-methylchromone-7-O-rutinoside		InChI=1S/C22H28O13/c1-7-3-10(23)14-11(24)4-9(5-12(14)32-7)34-22-20(30)18(28)16(26)13(35-22)6-31-21-19(29)17(27)15(25)8(2)33-21/h3-5,8,13,15-22,24-30H,6H2,1-2H3/t8-,13+,15-,16+,17+,18-,19+,20+,21+,22+/m0/s1	LYGONQRLEVFULH-HLUXVQISSA-N	500.44990	5-hydroxy-2-methyl-4-oxo-4H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	2-methylchromone glycoside 2	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(C)cc4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	C22H28O13				reaxys	21404079;	;formula	C22H28O13;	;pmid	19405508
chebi:105945				1-[[1-(4-methoxyphenyl)-3-pyrrolidinyl]methyl]-3-(2,4,6-trimethylphenyl)thiourea		InChI=1S/C22H29N3OS/c1-15-11-16(2)21(17(3)12-15)24-22(27)23-13-18-9-10-25(14-18)19-5-7-20(26-4)8-6-19/h5-8,11-12,18H,9-10,13-14H2,1-4H3,(H2,23,24,27)	FXHGJVWNQLIDGU-UHFFFAOYSA-N	C22H29N3OS	383.552	CC1=CC(=C(C(=C1)C)NC(=S)NCC2CCN(C2)C3=CC=C(C=C3)OC)C				lincs	LSM-17306;	;formula	C22H29N3OS
chebi:115025				2,4-dimethyl-N-[[4-(4-morpholinyl)anilino]-sulfanylidenemethyl]benzamide		369.482	UGLLLYKVEHVZBC-UHFFFAOYSA-N	InChI=1S/C20H23N3O2S/c1-14-3-8-18(15(2)13-14)19(24)22-20(26)21-16-4-6-17(7-5-16)23-9-11-25-12-10-23/h3-8,13H,9-12H2,1-2H3,(H2,21,22,24,26)	CC1=CC(=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)N3CCOCC3)C	C20H23N3O2S				lincs	LSM-26487;	;formula	C20H23N3O2S
chebi:48398				pyropheophorbide a		IEGUQQKIFBYXLG-CDIXLCFRSA-N	InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-/t17-,21-/m0/s1	3-[(3S,4S)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbin-3-yl]propanoic acid	534.64822	C33H34N4O3	CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C	(3S-trans)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid				cas	24533-72-0;	;beilstein	73087;	;kegg	C18064;	;gmelin	1936667;	;formula	C33H34N4O3
chebi:94783				(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]-1-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid		C19H32N2O5	InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13+,14-,15-,16-/m0/s1	CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O	368.469	IPVQLZZIHOAWMC-QRJUGERDSA-N		chebi:16670		lincs	LSM-5927;	;formula	C19H32N2O5
chebi:97369				N-[(5S,6S,9R)-8-(2-cyclopropylacetyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		MFGGAADVNSTJDM-OSWQYVSFSA-N	C28H41N3O5	InChI=1S/C28H41N3O5/c1-18-15-31(26(32)13-20-9-10-20)19(2)17-36-24-14-22(29-27(33)21-7-5-6-8-21)11-12-23(24)28(34)30(3)16-25(18)35-4/h11-12,14,18-21,25H,5-10,13,15-17H2,1-4H3,(H,29,33)/t18-,19+,25+/m0/s1	499.643	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4		chebi:24995		lincs	LSM-8748;	;formula	C28H41N3O5
chebi:33067				1H-indol-5-amine		ZCBIFHNDZBSCEP-UHFFFAOYSA-N	C8H8N2	Nc1ccc2[nH]ccc2c1	132.16250	5-aminoindole	indol-5-ylamine	InChI=1S/C8H8N2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,9H2	1H-indol-5-amine		chebi:50395		beilstein	112348;	;cas	5192-03-0;	;reaxys	112348;	;formula	C8H8N2;	;pmid	18947830	9225290
chebi:110848				N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		InChI=1S/C24H32N4O6/c1-14-11-28(17(4)29)15(2)13-33-21-8-7-18(25-23(30)20-9-16(3)34-26-20)10-19(21)24(31)27(5)12-22(14)32-6/h7-10,14-15,22H,11-13H2,1-6H3,(H,25,30)/t14-,15+,22+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	472.535	XSWCXHAXMDYWQG-GTQRCTGISA-N	C24H32N4O6		chebi:24995		lincs	LSM-22292;	;formula	C24H32N4O6
chebi:81730				Dichlofenthion		CCOP(=S)(OCC)Oc1ccc(Cl)cc1Cl	InChI=1S/C10H13Cl2O3PS/c1-3-13-16(17,14-4-2)15-10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3	315.15300	C10H13Cl2O3PS	WGOWCPGHOCIHBW-UHFFFAOYSA-N				cas	97-17-6;	;kegg	C18398;	;formula	C10H13Cl2O3PS
chebi:124760				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	C24H38N4O7S	InChI=1S/C24H38N4O7S/c1-17-14-28(18(2)16-29)24(31)20-13-19(25-23(30)7-8-27-9-11-34-12-10-27)5-6-21(20)35-22(17)15-26(3)36(4,32)33/h5-6,13,17-18,22,29H,7-12,14-16H2,1-4H3,(H,25,30)/t17-,18+,22-/m0/s1	YCHVEUQITJYTKK-SVMVAKDDSA-N	526.648				lincs	LSM-36202;	;formula	C24H38N4O7S
chebi:15682		chebi:21475	chebi:10960	chebi:7098		(N(omega)-L-arginino)succinic acid		InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6?/m0/s1	L-Argininosuccinate	L-argininosuccinic acid	2-(N(omega)-L-arginino)butanedioic acid	L-Arginosuccinic acid	KDZOASGQNOPSCU-ZBHICJROSA-N	N(omega)-(L-Arginino)succinate	2-(Nomega-L-Arginino)succinate	C10H18N4O6	N-(L-arginino) succinate	N-(L-Arginino)succinate	L-Argininosuccinic acid	L-argininosuccinate	N[C@@H](CCCNC(=N)NC(CC(O)=O)C(O)=O)C(O)=O	L-arginosuccinic acid	2-(N(omega)-L-arginino)succinic acid	N(omega)-(L-arginino)succinate	290.27328		chebi:83822		cas	2387-71-5;	;kegg	C03406;	;knapsack	C00019688;	;formula	C10H18N4O6
chebi:103174				3-(4-chlorophenyl)-1-[(2S,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea		InChI=1S/C24H33Cl2N3O3/c1-17(13-29(18(2)16-30)14-19-7-5-6-8-22(19)26)23(32-4)15-28(3)24(31)27-21-11-9-20(25)10-12-21/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,27,31)/t17-,18+,23+/m0/s1	C[C@@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@@H](CN(C)C(=O)NC2=CC=C(C=C2)Cl)OC	C24H33Cl2N3O3	482.444	REZGKQRSIIUNQT-YZZKKUAISA-N				lincs	LSM-14519;	;formula	C24H33Cl2N3O3
chebi:120416				3-methyl-4-nitrobenzoic acid [[amino(pyridin-4-yl)methylidene]amino] ester		300.270	C14H12N4O4	CC1=C(C=CC(=C1)C(=O)ON=C(C2=CC=NC=C2)N)[N+](=O)[O-]	IWQBFACHNUUVAN-UHFFFAOYSA-N	InChI=1S/C14H12N4O4/c1-9-8-11(2-3-12(9)18(20)21)14(19)22-17-13(15)10-4-6-16-7-5-10/h2-8H,1H3,(H2,15,17)		chebi:25553		lincs	LSM-31859;	;formula	C14H12N4O4
chebi:124939				2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]anilino]acetic acid		InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)	COC1=C(C=C(C=C1)CS(=O)(=O)C=CC2=C(C=C(C=C2OC)OC)OC)NCC(=O)O	C21H25NO8S	OWBFCJROIKNMGD-UHFFFAOYSA-N	451.492		chebi:33704		lincs	LSM-36398;	;formula	C21H25NO8S
chebi:102215				4-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]benzenesulfonamide		InChI=1S/C21H27FN2O6S2/c22-17-6-9-19(10-7-17)32(28,29)24-20-11-8-18(30-21(20)14-25)12-13-23-31(26,27)15-16-4-2-1-3-5-16/h1-7,9-10,18,20-21,23-25H,8,11-15H2/t18-,20-,21+/m0/s1	486.580	C1C[C@@H]([C@H](O[C@@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	C21H27FN2O6S2	ZTKNNPSVJPUDLJ-SESVDKBCSA-N				lincs	LSM-13573;	;formula	C21H27FN2O6S2
chebi:128777				(6R,7R,8R)-8-(hydroxymethyl)-7-[4-(4-methoxyphenyl)phenyl]-4-(phenylmethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		428.524	InChI=1S/C27H28N2O3/c1-32-23-13-11-21(12-14-23)20-7-9-22(10-8-20)27-24-16-28(15-19-5-3-2-4-6-19)17-26(31)29(24)25(27)18-30/h2-14,24-25,27,30H,15-18H2,1H3/t24-,25-,27+/m0/s1	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)CC5=CC=CC=C5	XSDFHOHDMKHWQT-OHSXHVKISA-N	C27H28N2O3				lincs	LSM-40329;	;formula	C27H28N2O3
chebi:123995				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CNC	InChI=1S/C30H43N3O5/c1-21-19-33(22(2)20-34)30(36)26-17-25(32-29(35)16-24-11-6-5-7-12-24)13-14-27(26)38-23(3)10-8-9-15-37-28(21)18-31-4/h5-7,11-14,17,21-23,28,31,34H,8-10,15-16,18-20H2,1-4H3,(H,32,35)/t21-,22-,23-,28-/m1/s1	C30H43N3O5	525.681	GZRWXBHQPNTACC-TZTMDHJLSA-N		chebi:24995		lincs	LSM-35437;	;formula	C30H43N3O5
chebi:89671				DG(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z)/0:0)		Diacylglycerol	Diacylglycerol(20:5w3/18:1w9)	DG(20:5n3/18:1n9)	DG(38:6)	1-Eicosapentaenoyl-2-oleoyl-sn-glycerol	Diglyceride	DAG(38:6)	Diacylglycerol(20:5n3/18:1n9)	(2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate	KAIGHRWUPKTDHD-QIZUXMJSSA-N	O(C[C@](CO)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])C(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	Diacylglycerol(38:6)	640.977	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,27,29,39,42H,3-4,6,8-10,12,14-16,20,24-26,28,30-38H2,1-2H3/b7-5-,13-11-,19-17-,21-18-,23-22-,29-27-/t39-/m0/s1	DAG(20:5/18:1)	DAG(20:5w3/18:1w9)	DG(20:5w3/18:1w9)	DAG(20:5n3/18:1n9)	DG(20:5/18:1)	C41H68O5	Diacylglycerol(20:5/18:1)		chebi:18035		hmdb	HMDB07566;	;pmid	20671299;	;formula	C41H68O5
chebi:88318				5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine		5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine	C1N(CCOC(C=2C1=CC=CC2)C=3C=CC=CC3)C	RGPDEAGGEXEMMM-UHFFFAOYSA-N	InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3	253.339	C17H19NO				lincs	LSM-1811;	;formula	C17H19NO
chebi:102434				N-[(1R,3S,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-pyridin-4-ylacetamide		InChI=1S/C30H31N3O5/c34-18-27-30-25(15-23(37-27)16-29(36)33-12-9-20-3-1-2-4-21(20)17-33)24-14-22(5-6-26(24)38-30)32-28(35)13-19-7-10-31-11-8-19/h1-8,10-11,14,23,25,27,30,34H,9,12-13,15-18H2,(H,32,35)/t23-,25+,27+,30-/m0/s1	513.585	ZUSAVEKAEPAMKG-MFYQUPDPSA-N	C30H31N3O5	C1CN(CC2=CC=CC=C21)C(=O)C[C@@H]3C[C@H]4[C@@H]([C@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)CC6=CC=NC=C6				lincs	LSM-13785;	;formula	C30H31N3O5
chebi:81633				5-Chrysenecarboxylate		272.29740	IWNPACVXSUBITM-UHFFFAOYSA-N	OC(=O)c1cc2ccccc2c2ccc3ccccc3c12	InChI=1S/C19H12O2/c20-19(21)17-11-13-6-2-3-7-14(13)16-10-9-12-5-1-4-8-15(12)18(16)17/h1-11H,(H,20,21)	C19H12O2				kegg	C18282;	;formula	C19H12O2
chebi:80451				3-Oxo-OPC8-CoA		CC\\C=C/C[C@H]1[C@@H](CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O	YYCCMACTOAJGGW-JLHHJELJSA-N	1057.93100	InChI=1S/C39H62N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-24,26,28,32-34,38,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/b7-5-/t24-,26-,28+,32+,33+,34?,38+/m0/s1	C39H62N7O19P3S				kegg	C16330;	;formula	C39H62N7O19P3S
chebi:124583				N-[(2R,3R)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		AAAGYPLVPQGIIN-QZMQVMSPSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	C27H33FN4O5	InChI=1S/C27H33FN4O5/c1-16-13-32(17(2)15-33)26(35)21-5-4-6-22(30-25(34)18-7-8-18)24(21)37-23(16)14-31(3)27(36)29-20-11-9-19(28)10-12-20/h4-6,9-12,16-18,23,33H,7-8,13-15H2,1-3H3,(H,29,36)(H,30,34)/t16-,17-,23+/m1/s1	512.574				lincs	LSM-36025;	;formula	C27H33FN4O5
chebi:97471				(3R,6aR,8S,10aR)-N-(3-chlorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C26H32ClN3O5	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)NC4=CC(=CC=C4)Cl)O	QYSMODXJNCJWNA-FPVDIDMMSA-N	InChI=1S/C26H32ClN3O5/c1-17(18-6-3-2-4-7-18)28-25(32)13-22-10-11-23-24(35-22)16-34-15-21(31)14-30(23)26(33)29-20-9-5-8-19(27)12-20/h2-9,12,17,21-24,31H,10-11,13-16H2,1H3,(H,28,32)(H,29,33)/t17-,21+,22-,23+,24-/m0/s1	502.003				lincs	LSM-8850;	;formula	C26H32ClN3O5
chebi:95900				N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3)O[C@@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@@H](C)CO	552.641	YBZIDMTZSSULOY-IOKPGSKQSA-N	InChI=1S/C29H32N2O7S/c1-19-15-31(20(2)17-32)39(34,35)28-12-10-22(21-7-5-4-6-8-21)13-26(28)38-27(19)16-30(3)29(33)23-9-11-24-25(14-23)37-18-36-24/h4-14,19-20,27,32H,15-18H2,1-3H3/t19-,20+,27-/m1/s1	C29H32N2O7S				lincs	LSM-7279;	;formula	C29H32N2O7S
chebi:105104				1-(2-methylprop-2-enyl)-3-[(5-nitro-2-oxo-3-indolyl)amino]thiourea		InChI=1S/C13H13N5O3S/c1-7(2)6-14-13(22)17-16-11-9-5-8(18(20)21)3-4-10(9)15-12(11)19/h3-5H,1,6H2,2H3,(H2,14,17,22)(H,15,16,19)	319.341	C13H13N5O3S	CC(=C)CNC(=S)NNC1=C2C=C(C=CC2=NC1=O)[N+](=O)[O-]	AIEUHTRAMXFLTG-UHFFFAOYSA-N				lincs	LSM-16467;	;formula	C13H13N5O3S
chebi:104813				1-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		DSXVWRRZDLHRDJ-QJWQVSSASA-N	576.728	C33H44N4O5	InChI=1S/C33H44N4O5/c1-22-20-37(23(2)21-38)32(39)28-18-26(35-33(40)36-29-14-9-12-25-11-5-6-13-27(25)29)15-16-30(28)42-24(3)10-7-8-17-41-31(22)19-34-4/h5-6,9,11-16,18,22-24,31,34,38H,7-8,10,17,19-21H2,1-4H3,(H2,35,36,40)/t22-,23-,24-,31+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-16176;	;formula	C33H44N4O5
chebi:66475				sesterstatin 1		(5aS,5bR,7aR,9S,11aR,11bR,13R,13aS)-9,13-dihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydrochryseno[1,2-c]furan-1(3H)-one	[H][C@@]12CC[C@@]3(C)[C@]4([H])CCC5=C(C(=O)OC5)[C@@]4(C)[C@H](O)C[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C	C25H38O4	InChI=1S/C25H38O4/c1-22(2)15-8-10-24(4)16-7-6-14-13-29-21(28)20(14)25(16,5)19(27)12-17(24)23(15,3)11-9-18(22)26/h15-19,26-27H,6-13H2,1-5H3/t15-,16-,17+,18-,19+,23-,24-,25+/m0/s1	402.56680	IELITCZHWCOSJX-VAWUUXLBSA-N		chebi:37581	chebi:37668	chebi:35681		reaxys	8011511;	;formula	C25H38O4;	;pmid	9461648
chebi:92848				4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonic acid		350.351	UYDRRQPGDSIMNU-UHFFFAOYSA-N	CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)O	InChI=1S/C14H14N4O5S/c1-2-7-18-13(19)10-12(17-14(18)20)16-11(15-10)8-3-5-9(6-4-8)24(21,22)23/h3-6H,2,7H2,1H3,(H,15,16)(H,17,20)(H,21,22,23)	C14H14N4O5S				lincs	LSM-3075;	;formula	C14H14N4O5S
chebi:81015				3beta,7alpha-Dihydroxy-5-cholestenoate		C27H44O4	3beta,7alpha-Dihydroxy-5-cholesten-26-oic acid	C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	GYJSAWZGYQXRBS-GRJZKGIBSA-N	432.63590	InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-24,28-29H,5-14H2,1-4H3,(H,30,31)/t16-,17?,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1				cas	115538-84-6;	;kegg	C17335;	;formula	C27H44O4
chebi:66569				lespeflorin G10		C21H22O4	(6aR,11aR)-8-methyl-10-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol	[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(O)c(C)cc21	InChI=1S/C21H22O4/c1-11(2)4-6-15-19(23)12(3)8-16-17-10-24-18-9-13(22)5-7-14(18)20(17)25-21(15)16/h4-5,7-9,17,20,22-23H,6,10H2,1-3H3/t17-,20-/m0/s1	338.39700	ZEHIHNBSUKPKMF-PXNSSMCTSA-N		chebi:26377		pmid	19132934;	;formula	C21H22O4;	;reaxys	19089513
chebi:39133				beryllium ion		Be	beryllium ions		chebi:33785		formula	Be
chebi:127325				[(8S,9S,10S)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C1CCN2[C@H](CN(C1)CC3CCOCC3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F	CUZIWLSYIOFIPC-NLDZOOGBSA-N	C29H35FN2O2	462.600	InChI=1S/C29H35FN2O2/c30-26-6-2-1-5-24(26)10-7-22-8-11-25(12-9-22)29-27-20-31(19-23-13-17-34-18-14-23)15-3-4-16-32(27)28(29)21-33/h1-2,5-6,8-9,11-12,23,27-29,33H,3-4,13-21H2/t27-,28-,29+/m1/s1				lincs	LSM-38884;	;formula	C29H35FN2O2
chebi:81132				Turmerone		FZPYMZUVXJUAQA-ZDUSSCGKSA-N	C15H22O	C[C@@H](CC(=O)C=C(C)C)C1=CCC(C)=CC1	InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,8-9,13H,6-7,10H2,1-4H3/t13-/m0/s1	218.33460				kegg	C17494;	;formula	C15H22O
chebi:73764				2-[3-carboxy-3-(dimethylamino)propyl]-L-histidine		InChI=1S/C12H20N4O4/c1-16(2)9(12(19)20)3-4-10-14-6-7(15-10)5-8(13)11(17)18/h6,8-9H,3-5,13H2,1-2H3,(H,14,15)(H,17,18)(H,19,20)/t8-,9?/m0/s1	CN(C)C(CCc1ncc(C[C@H](N)C(O)=O)[nH]1)C(O)=O	2-[3-carboxy-3-(dimethylamino)propyl]-L-histidine	GFBGZDGVFNNXRE-IENPIDJESA-N	C12H20N4O4	284.31160		chebi:84076	chebi:83822		formula	C12H20N4O4
chebi:80719				Bisabolol oxide A		WJHRAVIQWFQMKF-IPYPFGDCSA-N	238.36570	InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3/t12-,13+,15+/m1/s1	C15H26O2	CC1=CC[C@H](CC1)[C@]1(C)CC[C@H](O)C(C)(C)O1				cas	22567-36-8;	;kegg	C16773;	;knapsack	C00011651;	;formula	C15H26O2
chebi:78703				2-arachidonoyl-sn-glycero-3-phospho-L-serine		2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho-L-serine	C26H44NO9P	ITIDLBCKKSNAPK-RRJHOXOUSA-N	InChI=1S/C26H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)36-23(20-28)21-34-37(32,33)35-22-24(27)26(30)31/h6-7,9-10,12-13,15-16,23-24,28H,2-5,8,11,14,17-22,27H2,1H3,(H,30,31)(H,32,33)/b7-6-,10-9-,13-12-,16-15-/t23-,24+/m1/s1	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](CO)COP(O)(=O)OC[C@H](N)C(O)=O	2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho-L-serine	545.60260	O-(hydroxy{(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy}phosphoryl)-L-serine		chebi:37646		formula	C26H44NO9P
chebi:125494				2-[3,4-bis[2-(dimethylamino)ethoxy]phenyl]ethanamine		InChI=1S/C16H29N3O2/c1-18(2)9-11-20-15-6-5-14(7-8-17)13-16(15)21-12-10-19(3)4/h5-6,13H,7-12,17H2,1-4H3	295.421	C16H29N3O2	CSEHAAOKYRCVQS-UHFFFAOYSA-N	CN(C)CCOC1=C(C=C(C=C1)CCN)OCCN(C)C		chebi:32877		lincs	LSM-36996;	;formula	C16H29N3O2
chebi:89949				2-Methyl-2-pentenal		2-Methyl-2-Pentenal	2-Methyl-(2E)-2-Pentenal	98.143	CC/C=C(/C)\\C=O	2-Methylpent-2-enal	beta-Ethyl-alpha-methylacrolein	beta -ethyl-alpha -methylacrolein	(E)-2-Methyl-2-pentenal	alpha -methyl-alpha -methylacrolein	InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4-	2-Methyl-(E)-2-pentenal	2-Methyl-2-pentenoic aldehyde	IDEYZABHVQLHAF-XQRVVYSFSA-N	2-Methyl-2-pentene-1-al	2-Propylidenepropionaldehyde	2-Methyl-2-penten-1-al	trans-2-Methyl-2-pentenal	2-Methyl-3-ethylacrolein	2,4-Dimethylcrotonaldehyde	2-Methylpentenal	(2E)-2-Methyl-2-pentenal	CH3CH2CH=C(CH3)CHO	FEMA 3194	3-Ethyl-2-methylacraldehyde	C6H10O	alpha -methyl-beta -ethylacrolein	(2Z)-2-methylpent-2-enal	alpha-Methyl-beta-ethylacrolein				cas	623-36-9;	;hmdb	HMDB33714;	;pmid	17314143	24421258;	;formula	C6H10O
chebi:75039				vilanterol(1+)		487.43600	InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/p+1/t24-/m0/s1	vilanterol cation	C24H34Cl2NO5	6-{2-[(2,6-dichlorobenzyl)oxy]ethoxy}-N-{(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}hexan-1-aminium	DAFYYTQWSAWIGS-DEOSSOPVSA-O	OCc1cc(ccc1O)[C@@H](O)C[NH2+]CCCCCCOCCOCc1c(Cl)cccc1Cl				formula	C24H34Cl2NO5
chebi:67479				lamesticumin F		InChI=1S/C30H50O3/c1-21(11-9-12-22(2)15-18-27(32)29(6,7)33)13-10-14-24-23(3)16-17-25-28(4,5)26(31)19-20-30(24,25)8/h12-13,16,24-25,27,32-33H,9-11,14-15,17-20H2,1-8H3/b21-13+,22-12+/t24-,25-,27+,30+/m0/s1	RYDUWPYFQUMUJP-JAKYJIPASA-N	C\\C(CC\\C=C(/C)CC[C@@H](O)C(C)(C)O)=C/CC[C@H]1C(C)=CC[C@H]2C(C)(C)C(=O)CC[C@]12C	(4aR,5S,8aR)-5-[(3E,7E,11R)-11,12-dihydroxy-4,8,12-trimethyltrideca-3,7-dien-1-yl]-1,1,4a,6-tetramethyl-3,4,4a,5,8,8a-hexahydronaphthalen-2(1H)-one	458.71620	C30H50O3		chebi:36130		reaxys	21534276;	;formula	C30H50O3;	;pmid	21401117
chebi:99063				2-[(1S,3S,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5	VIZOEWJOWGMLTK-NTYBTQPHSA-N	508.610	InChI=1S/C28H36N4O5/c33-18-25-27-23(16-21(36-25)17-26(34)29-11-14-32-12-5-2-6-13-32)22-15-20(9-10-24(22)37-27)31-28(35)30-19-7-3-1-4-8-19/h1,3-4,7-10,15,21,23,25,27,33H,2,5-6,11-14,16-18H2,(H,29,34)(H2,30,31,35)/t21-,23-,25-,27+/m0/s1	C28H36N4O5				lincs	LSM-10442;	;formula	C28H36N4O5
chebi:97185				2-[(1S,3R,4aS,9aR)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		COC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)N	InChI=1S/C15H19NO5/c1-19-14(18)6-9-5-11-10-4-8(16)2-3-12(10)21-15(11)13(7-17)20-9/h2-4,9,11,13,15,17H,5-7,16H2,1H3/t9-,11+,13+,15-/m1/s1	C15H19NO5	293.316	HQNYHUFQGPMYGV-WRPZCXLFSA-N				lincs	LSM-8564;	;formula	C15H19NO5
chebi:50565				N-acetyl-beta-D-glucosamine 6-phosphate		301.18774	2-acetamido-2-deoxy-beta-D-glucopyranose 6-(dihydrogen phosphate)	C8H16NO9P	InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1	BRGMHAYQAZFZDJ-FMDGEEDCSA-N	2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucopyranose	CC(=O)N[C@H]1[C@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O		chebi:15784		beilstein	4524841;	;formula	C8H16NO9P
chebi:57683				dolichyl phosphate(2-)		dolichyl phosphate	C20H35O4P(C5H8)n	alpha-[2-methyl-4-(phosphonatooxy)butyl]-omega-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]poly[(2Z)-2-methylbut-2-ene-1,4-diyl]	dolichyl phosphate dianion				formula	C20H35O4P(C5H8)n
chebi:29254				dihydrogenborate		InChI=1S/BH2O3/c2-1(3)4/h2-3H/q-1	[BO(OH)2](-)	dihydroxidooxidoborate(1-)	dihydrogenborate	60.82508	[H]OB([O-])O[H]	dihydrogen(trioxidoborate)(1-)	URSLCTBXQMKCFE-UHFFFAOYSA-N	H2BO3(-)	BH2O3				gmelin	49252;	;formula	BH2O3
chebi:41808		chebi:32894	chebi:41801		decane		InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3	142.28168	DIOQZVSQGTUSAI-UHFFFAOYSA-N	n-decane	CCCCCCCCCC	DECANE	n-Dekan	Dekan	CH3-[CH2]8-CH3	decane	C10H22		chebi:18310		wikipedia	Decane;	;pdbechem	D10;	;formula	142.28168	C10H22;	;lipid_maps_instance	LMFA11000568;	;cas	124-18-5;	;metacyc	CPD-9287;	;pmid	11762597;	;beilstein	1696981;	;hmdb	HMDB31450;	;gmelin	67816;	;drugbank	DB02826;	;reaxys	1696981
chebi:80382				6,7-Benzocoumarin		InChI=1S/C13H8O2/c14-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)15-13/h1-8H	196.20140	O=c1ccc2cc3ccccc3cc2o1	JKOCGAMDKVAHCI-UHFFFAOYSA-N	C13H8O2				kegg	C16211;	;formula	C13H8O2
chebi:101905				1-[(4S,7R,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4	ZWMNFEZEGHFZOH-GOHWNWGWSA-N	C29H38N4O5	522.637	InChI=1S/C29H38N4O5/c1-19-16-33(27(34)14-21-10-11-21)20(2)18-38-25-13-12-23(31-29(36)30-22-8-6-5-7-9-22)15-24(25)28(35)32(3)17-26(19)37-4/h5-9,12-13,15,19-21,26H,10-11,14,16-18H2,1-4H3,(H2,30,31,36)/t19-,20+,26+/m1/s1		chebi:24995		lincs	LSM-13266;	;formula	C29H38N4O5
chebi:122623				(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-14-(1-oxopropylamino)-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		462.583	CCCNC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@@H]1C)C)OC)C	InChI=1S/C24H38N4O5/c1-7-11-25-24(31)28-13-16(3)21(32-6)14-27(5)23(30)19-10-9-18(26-22(29)8-2)12-20(19)33-15-17(28)4/h9-10,12,16-17,21H,7-8,11,13-15H2,1-6H3,(H,25,31)(H,26,29)/t16-,17+,21-/m1/s1	WYILBQVQDSLHTR-LLGFUMIMSA-N	C24H38N4O5		chebi:24995		lincs	LSM-34066;	;formula	C24H38N4O5
chebi:106650				N-[(4R,7S,8R)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		FTTNYZAODGCOSV-JKSBSHDWSA-N	InChI=1S/C25H37N3O5/c1-6-23(29)26-19-10-11-21-20(12-19)25(31)27(4)14-22(32-5)16(2)13-28(17(3)15-33-21)24(30)18-8-7-9-18/h10-12,16-18,22H,6-9,13-15H2,1-5H3,(H,26,29)/t16-,17+,22-/m0/s1	459.579	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C	C25H37N3O5		chebi:24995		lincs	LSM-18008;	;formula	C25H37N3O5
chebi:96161				3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide		440.536	InChI=1S/C24H32N4O4/c1-15-13-28(16(2)14-29)24(31)20-10-19(11-26-22(20)32-21(15)12-25-3)17-7-6-8-18(9-17)23(30)27(4)5/h6-11,15-16,21,25,29H,12-14H2,1-5H3/t15-,16+,21-/m0/s1	JOFZJSROTWODFL-MRUHUIDDSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@H]1CNC)[C@H](C)CO	C24H32N4O4				lincs	LSM-7540;	;formula	C24H32N4O4
chebi:66517				SPF-32629A		CC(C)CC(=O)OC(c1ccccc1)c1cc(O)cc(=O)[nH]1	301.33710	C17H19NO4	ATDHCZKCFPIQOT-UHFFFAOYSA-N	InChI=1S/C17H19NO4/c1-11(2)8-16(21)22-17(12-6-4-3-5-7-12)14-9-13(19)10-15(20)18-14/h3-7,9-11,17H,8H2,1-2H3,(H2,18,19,20)	(4-hydroxy-6-oxo-1,6-dihydropyridin-2-yl)(phenyl)methyl 3-methylbutanoate	(+/-)-SPF32629A		chebi:33308		pmid	21397370	16568716;	;formula	C17H19NO4;	;reaxys	18862108
chebi:110158				1-[[(2S,3R)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		548.555	InChI=1S/C27H31F3N4O5/c1-16-13-34(17(2)15-35)25(37)22-11-19(6-5-18(3)36)12-31-24(22)39-23(16)14-33(4)26(38)32-21-9-7-20(8-10-21)27(28,29)30/h7-12,16-18,23,35-36H,13-15H2,1-4H3,(H,32,38)/t16-,17-,18+,23-/m1/s1	C27H31F3N4O5	JSXDBGGCWARADO-PRHHBONVSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO				lincs	LSM-21585;	;formula	C27H31F3N4O5
chebi:84971				(2E,6E,10E)-geranylgeranic acid		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C(O)=O	InChI=1S/C20H32O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h9,11,13,15H,6-8,10,12,14H2,1-5H3,(H,21,22)/b17-11+,18-13+,19-15+	SZNLKILVMCHHSD-OZFNKYQOSA-N	geranylgeranic acid	(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid	C20H32O2	304.46690		chebi:79020	chebi:73155	chebi:62499		pmid	19933331	20843794;	;formula	C20H32O2;	;reaxys	1798595
chebi:16439		chebi:7096	chebi:12436	chebi:21481		N-(carboxymethyl)-D-alanine		XYUPSBLFPTWJLC-GSVOUGTGSA-N	N-(Carboxymethyl)-D-alanine	InChI=1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1	N-(carboxymethyl)-D-alanine	C[C@@H](NCC(O)=O)C(O)=O	C5H9NO4	147.12930	Strombine				kegg	C03790;	;formula	C5H9NO4
chebi:91086				beta-ammoniopropionitrile		InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2/p+1	beta-azaniumylpropionitrile	71.101	C3H7N2	2-cyanoethan-1-aminium	C(CC#N)[NH3+]	AGSPXMVUFBBBMO-UHFFFAOYSA-O		chebi:65296		formula	C3H7N2
chebi:71162				pyrrole-3,4-dicarboxylic acid		InChI=1S/C6H5NO4/c8-5(9)3-1-7-2-4(3)6(10)11/h1-2,7H,(H,8,9)(H,10,11)	OC(=O)c1c[nH]cc1C(O)=O	JFVDNCRMBALUKH-UHFFFAOYSA-N	155.10820	1H-pyrrole-3,4-dicarboxylic acid	C6H5NO4		chebi:59197		pmid	22770225;	;formula	C6H5NO4;	;reaxys	128615
chebi:47187				2-amino-5-bromo-6-phenylpyrimidin-4-ol		266.09414	C10H8BrN3O	2-amino-5-bromo-6-phenylpyrimidin-4-ol	2-AMINO-5-BROMO-6-PHENYLPYRIMIDIN-4-OL				pdbechem	977;	;formula	C10H8BrN3O
chebi:132029				18-hydroxylinoleate		C(=C\\C/C=C\\CCCCCO)\\CCCCCCCC(=O)[O-]	C18H31O3	(9Z,12Z)-18-hydroxyoctadeca-9,12-dienoate	18-hydroxy-(9Z,12Z)-octadecadienoate	295.438	KPBOLLJJMHIJPH-PQZOIKATSA-M	InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/p-1/b2-1-,7-5-		chebi:76567	chebi:76307	chebi:57560		metacyc	CPD-17376;	;formula	C18H31O3
chebi:130718				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C37H52F3N3O5	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	RGDWZLATWUCGFS-VAQOQGKESA-N	675.822	InChI=1S/C37H52F3N3O5/c1-25-21-43(26(2)24-44)36(46)32-20-31(41-35(45)29-11-6-5-7-12-29)17-18-33(32)48-27(3)10-8-9-19-47-34(25)23-42(4)22-28-13-15-30(16-14-28)37(38,39)40/h13-18,20,25-27,29,34,44H,5-12,19,21-24H2,1-4H3,(H,41,45)/t25-,26+,27-,34+/m0/s1		chebi:24995		lincs	LSM-42267;	;formula	C37H52F3N3O5
chebi:79452				N-(6-Oxo-6H-dibenzo[b,d]pyran-2-yl)methanesulfonamide		C14H11NO4S	CS(=O)(=O)Nc1ccc2oc(=O)c3ccccc3c2c1	289.30600	GYWNNCXXIZAQAK-UHFFFAOYSA-N	InChI=1S/C14H11NO4S/c1-20(17,18)15-9-6-7-13-12(8-9)10-4-2-3-5-11(10)14(16)19-13/h2-8,15H,1H3				cas	7155-03-5;	;kegg	C14927;	;formula	C14H11NO4S
chebi:88613				PI(18:1(9Z)/18:3(6Z,9Z,12Z))		1-Oleoyl-2-gamma-linolenoyl-sn-glycero-3-phosphoinositol	PIno(18:1w9/18:3w6)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,24,26,37,40-45,48-52H,3-11,13,15-16,21-23,25,27-36H2,1-2H3,(H,53,54)/b14-12-,19-17-,20-18-,26-24-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	C45H79O13P	PI(18:1/18:3)	PIno(18:1/18:3)	PI(18:1n9/18:3n6)	[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	859.076	PI(18:1w9/18:3w6)	1-Oleoyl-2-g-linolenoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(18:1n9/18:3n6)	PIno(18:1n9/18:3n6)	Phosphatidylinositol(18:1w9/18:3w6)	Phosphatidylinositol(36:4)	Phosphatidylinositol(18:1/18:3)	PIno(36:4)	PI(36:4)	1-(9Z-Octadecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	QQQIZZJWFPGZFU-XZJTVJSISA-N		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09839;	;metacyc	Phosphatidylinositols;	;formula	C45H79O13P;	;pmid	20671299
chebi:61084				carfentanyl		methyl 1-(2-phenylethyl)-4-[phenyl(propionyl)amino]piperidine-4-carboxylate	carfentanilum	Methyl 4-(N-propionyl-N-phenylamino)-1-(2-phenylethyl)-4-piperidine-carboxylate	carfentanila	carfentanil	Methyl 4-(N-(1-oxopropyl)-N-phenylamino)-1-(2-phenylethyl)-4-piperidinecarboxylate	C24H30N2O3	CCC(=O)N(c1ccccc1)C1(CCN(CCc2ccccc2)CC1)C(=O)OC	InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3	4-((1-Oxopropyl)phenylamino)-1-(2-phenylethyl)-4-piperidinecarboxylic acid methyl ester	Methyl 1-phenylethyl-4-(N-phenylpropionamido)isonipecotate	Carfentanyl	394.50660	YDSDEBIZUNNPOB-UHFFFAOYSA-N		chebi:37622	chebi:25248		kegg	D07620;	;formula	C24H30N2O3;	;cas	59708-52-0;	;drugbank	DB01535;	;pmid	2167979	16621415	1847432	6288945;	;reaxys	456976
chebi:129432				(6S,7R,8S)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C26H29N3O4/c1-3-13-27-26(32)28-15-22-25(23(17-30)29(22)24(31)16-28)20-11-9-18(10-12-20)7-8-19-5-4-6-21(14-19)33-2/h4-6,9-12,14,22-23,25,30H,3,13,15-17H2,1-2H3,(H,27,32)/t22-,23-,25-/m1/s1	447.527	HWTLLAZAXGMWGF-VDKIKQQVSA-N	C26H29N3O4	CCCNC(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)OC				lincs	LSM-40983;	;formula	C26H29N3O4
chebi:33738				di-mu-sulfido-diiron(1+)		[2Fe-2S](1+)	di-mu-sulfido-diiron(II,III)	[Fe2S2](+)	S1[Fe]S[Fe+]1	Fe2S2	175.82200	MAGIRAZQQVQNKP-UHFFFAOYSA-N	di-mu-sulfido-diiron(1+)	InChI=1S/2Fe.2S/q;+1;;	[Fe2(mu-S)2](+)		chebi:49601		gmelin	1485588;	;formula	Fe2S2
chebi:97085				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CN=CN=C5	InChI=1S/C30H34N6O4S/c1-19-14-36(15-21-12-31-18-32-13-21)20(2)17-40-25-10-9-22(11-23(25)30(38)35(3)16-26(19)39-4)33-28(37)29-34-24-7-5-6-8-27(24)41-29/h5-13,18-20,26H,14-17H2,1-4H3,(H,33,37)/t19-,20+,26-/m1/s1	C30H34N6O4S	574.696	AMMFZKQUXZGGMQ-BVFVYWQFSA-N		chebi:24995		lincs	LSM-8464;	;formula	C30H34N6O4S
chebi:39096				alpha-hexachlorocyclohexane		alpha-hexachlorane	Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl	alpha-hexachlorocyclohexane	(1alpha,2alpha,3beta,4beta,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane	alpha-lindane	alpha-HCH	alpha-Lindane	1alpha,2alpha,3beta,4alpha,5beta,6beta-Hexachlorocyclohexane	C6H6Cl6	(1R,2R,3R,4R,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane	JLYXXMFPNIAWKQ-SHFUYGGZSA-N	alpha-benzene hexachloride	alpha-BHC	(1r,2c,3t,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane	InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5+,6+/m1/s1	290.82804		chebi:24536		beilstein	1907336;	;cas	319-84-6;	;kegg	C15214;	;gmelin	794031;	;formula	C6H6Cl6
chebi:72713				(-)-threo-isodihomocitric acid		InChI=1S/C8H12O7/c9-5(10)3-1-2-4(7(12)13)6(11)8(14)15/h4,6,11H,1-3H2,(H,9,10)(H,12,13)(H,14,15)/t4-,6+/m0/s1	(2R,3S)-isodihomocitric acid	(-)-threo-iso(homo)2citric acid	(2R,3S)-iso(homo)2citric acid	(1R,2S)-1-hydroxypentane-1,2,5-tricarboxylic acid	220.17670	O[C@H]([C@H](CCCC(O)=O)C(O)=O)C(O)=O	KVEBLTAWTCBJNF-UJURSFKZSA-N	(-)-threo-1-hydroxy-1,2,5-pentanetricarboxylic acid	C8H12O7		chebi:27093	chebi:35681		metacyc	CPD-285;	;kegg	C16597;	;pmid	9665716;	;formula	C8H12O7;	;reaxys	11180771
chebi:100071				(2S,3S,4S)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenyl-1-azetidinecarboxamide		NDKYDEPQZPJKDZ-ZACQAIPSSA-N	C1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2C#N)C(=O)NC3=CC(=CC=C3)F)CO	C18H16FN3O2	325.338	InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16-,17+/m1/s1				lincs	LSM-11450;	;formula	C18H16FN3O2
chebi:108172				6-[[[5-(ethylthio)-1,3,4-thiadiazol-2-yl]amino]-oxomethyl]-1-cyclohex-3-enecarboxylic acid		InChI=1S/C12H15N3O3S2/c1-2-19-12-15-14-11(20-12)13-9(16)7-5-3-4-6-8(7)10(17)18/h3-4,7-8H,2,5-6H2,1H3,(H,17,18)(H,13,14,16)	C12H15N3O3S2	CCSC1=NN=C(S1)NC(=O)C2CC=CCC2C(=O)O	313.398	RFVBTVMRNXFBMX-UHFFFAOYSA-N				lincs	LSM-19549;	;formula	C12H15N3O3S2
chebi:38868				isopropyl 3-hydroxybut-2-enoate		ZNFAKZVVPSSMDA-UHFFFAOYSA-N	C7H12O3	CC(C)OC(=O)C=C(C)O	InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h4-5,8H,1-3H3	propan-2-yl 3-hydroxybut-2-enoate	144.16838		chebi:33308		beilstein	6122750;	;formula	C7H12O3
chebi:5331				geranyl acetate		HIGQPQRQIQDZMP-DHZHZOJOSA-N	InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+	196.28600	C12H20O2	trans-3,7-dimethyl-2,6-octadien-1-yl acetate	(2E)-3,7-dimethylocta-2,6-dien-1-yl acetate	CC(C)=CCC\\C(C)=C\\COC(C)=O		chebi:47622		wikipedia	Geranyl_acetate;	;kegg	C09861;	;hmdb	HMDB35157;	;formula	C12H20O2;	;cas	105-87-3;	;reaxys	1722815;	;pmid	25698327;	;knapsack	C00003046;	;metacyc	CPD-9758
chebi:77405				(R)-citalopram(1+)		3-[(1R)-5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium	WSEQXVZVJXJVFP-HXUWFJFHSA-O	325.39930	C[NH+](C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1	InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/p+1/t20-/m1/s1	C20H22FN2O		chebi:77408		formula	C20H22FN2O
chebi:126322				[(1S)-7-methoxy-1',9-dimethyl-2-[(1-methyl-4-imidazolyl)sulfonyl]-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		CN1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)S(=O)(=O)C5=CN(C=N5)C	C23H31N5O4S	InChI=1S/C23H31N5O4S/c1-25-9-7-23(8-10-25)14-28(33(30,31)20-12-26(2)15-24-20)19(13-29)22-21(23)17-6-5-16(32-4)11-18(17)27(22)3/h5-6,11-12,15,19,29H,7-10,13-14H2,1-4H3/t19-/m1/s1	QPZHUVZKMSJJHL-LJQANCHMSA-N	473.590				lincs	LSM-37888;	;formula	C23H31N5O4S
chebi:127018				(1S,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinoline-2-carboxamide		C18H18FN3O2	327.354	C1[C@H]2[C@H]([C@H](N2C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=CC=C4N1	InChI=1S/C18H18FN3O2/c19-11-5-7-12(8-6-11)21-18(24)22-15-9-20-14-4-2-1-3-13(14)17(15)16(22)10-23/h1-8,15-17,20,23H,9-10H2,(H,21,24)/t15-,16+,17+/m0/s1	ZANRKKPBGNDREH-GVDBMIGSSA-N				lincs	LSM-38581;	;formula	C18H18FN3O2
chebi:105852				2-[(3-fluoro-4-methoxyphenyl)methoxy]benzamide		COC1=C(C=C(C=C1)COC2=CC=CC=C2C(=O)N)F	SJJSPGJHZMTLNR-UHFFFAOYSA-N	InChI=1S/C15H14FNO3/c1-19-14-7-6-10(8-12(14)16)9-20-13-5-3-2-4-11(13)15(17)18/h2-8H,9H2,1H3,(H2,17,18)	275.276	C15H14FNO3		chebi:22702		lincs	LSM-17213;	;formula	C15H14FNO3
chebi:101450				(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(2-pyridin-4-ylethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		InChI=1S/C32H35N5O3S/c1-32(2,3)41(40)37-21-26-20-27(31(39)35-17-9-22-7-13-33-14-8-22)36-30(29(26)28(37)12-18-38)25-6-4-5-24(19-25)23-10-15-34-16-11-23/h4-8,10-11,13-16,19-20,28,38H,9,12,17-18,21H2,1-3H3,(H,35,39)/t28-,41-/m1/s1	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=NC=C4)C(=O)NCCC5=CC=NC=C5	UNXBJJPJSXSVQI-GIEABIOQSA-N	569.719	C32H35N5O3S				lincs	LSM-12813;	;formula	C32H35N5O3S
chebi:102055				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(2-pyrazinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide		458.484	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=NC=CN=C3)O)O[C@@H]1CC(=O)NCC4=CC=C(C=C4)F	C23H27FN4O5	AVCDQRNGDYLZTC-JYRKZWEQSA-N	InChI=1S/C23H27FN4O5/c24-16-3-1-15(2-4-16)10-27-22(30)9-18-5-6-20-21(33-18)14-32-13-17(29)12-28(20)23(31)19-11-25-7-8-26-19/h1-4,7-8,11,17-18,20-21,29H,5-6,9-10,12-14H2,(H,27,30)/t17-,18+,20-,21+/m1/s1		chebi:37622		lincs	LSM-13415;	;formula	C23H27FN4O5
chebi:122141				6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid [2-[4-methyl-3-(1-piperidinylsulfonyl)anilino]-2-oxoethyl] ester		490.638	C24H30N2O5S2	InChI=1S/C24H30N2O5S2/c1-16-6-9-19-20(15-32-21(19)12-16)24(28)31-14-23(27)25-18-8-7-17(2)22(13-18)33(29,30)26-10-4-3-5-11-26/h7-8,13,15-16H,3-6,9-12,14H2,1-2H3,(H,25,27)	RNLLWNQGDARIPE-UHFFFAOYSA-N	CC1CCC2=C(C1)SC=C2C(=O)OCC(=O)NC3=CC(=C(C=C3)C)S(=O)(=O)N4CCCCC4		chebi:35358		lincs	LSM-33584;	;formula	C24H30N2O5S2
chebi:126095				(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C29H41N3O3	479.655	IZADACILXDNONH-LOYIFYEOSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	InChI=1S/C29H41N3O3/c1-20-10-12-24(13-11-20)25-14-26-28(30-15-25)35-27(18-31(4)17-23-8-6-5-7-9-23)21(2)16-32(29(26)34)22(3)19-33/h10-15,21-23,27,33H,5-9,16-19H2,1-4H3/t21-,22-,27+/m1/s1				lincs	LSM-37662;	;formula	C29H41N3O3
chebi:85727				triacylglycerol 49:2		TAG(49:2)	C52H96O6	[*]C(=O)OCC(COC([*])=O)OC([*])=O	TG(49:2)	817.31504		chebi:17855		formula	C52H96O6
chebi:57673				dGMP(2-)		dGMP	345.20530	LTFMZDNNPPEQNG-KVQBGUIXSA-L	InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2/t4-,5+,6+/m0/s1	2'-deoxy-5'-O-phosphonatoguanosine	dGMP dianion	C10H12N5O7P	Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1				beilstein	3575246	7349077;	;gmelin	358375;	;formula	C10H12N5O7P
chebi:34857				Moxestrol		MTMZZIPTQITGCY-OLGWUGKESA-N	Moxestrol	17alpha-Ethinyl-11beta-methoxy-1,3,5(10)-estratrien-3,17-diol	326.430	C21H26O3	InChI=1S/C21H26O3/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-8-15(13)19(16)18(24-3)12-20(17,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3/t16-,17-,18-,19+,20-,21-/m0/s1	CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCc3cc(O)ccc3[C@@H]12	11beta-Methoxy-17alpha-ethinylestradiol				cas	34816-55-2;	;kegg	C14757;	;formula	C21H26O3
chebi:89414				PC(18:3(9Z,12Z,15Z)/P-16:0)		C42H78NO7P	Lecithin	Phosphatidylcholine(34:3)	GPCho(18:3n3/16:0)	GPCho(18:3/16:0)	740.047	PC(34:3)	PC(18:3w3/16:0)	Phosphatidylcholine(18:3n3/16:0)	PC(18:3/16:0)	1-a-Linolenoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:3w3/16:0)	YPDGITFWYDXHDP-WYPAQUOOSA-N	Phosphatidylcholine(18:3/16:0)	GPCho(18:3w3/16:0)	GPCho(34:3)	C(C(COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)O/C=C\\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	PC(18:3n3/16:0)	1-alpha-Linolenoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine	PC aa C34:3	InChI=1S/C42H78NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)48-39-41(40-50-51(45,46)49-38-36-43(3,4)5)47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,34,37,41H,6-7,9,11-13,15,17-19,21,23-33,35-36,38-40H2,1-5H3/b10-8-,16-14-,22-20-,37-34-	[2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08225;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H78NO7P;	;pmid	24023812
chebi:69733				Xylarenone D		C26H40O7	464.59160	InChI=1S/C26H40O7/c1-7-15(2)10-16(3)12-25(31,14-28)23(30)32-20-9-8-17(4)24(6)19(20)11-21(29)26(18(5)13-27)22(24)33-26/h11,15-17,20,22,27-28,31H,5,7-10,12-14H2,1-4,6H3/t15?,16?,17-,20+,22+,24+,25?,26-/m0/s1	CDUXJTBXTOQGFF-GKKXYILRSA-N	[H][C@]12O[C@@]1(C(=C)CO)C(=O)C=C1[C@@H](CC[C@H](C)[C@@]21C)OC(=O)C(O)(CO)CC(C)CC(C)CC	(1aR,4R,7S,7aR,7bR)-1a-(3-Hydroxy-1-propen-2-yl)-7,7a-dimethyl-2-oxo-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxiren-4-yl 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate				pmid	21510613;	;formula	C26H40O7
chebi:107291				3-chloro-N-(3-methyl-2-pyridinyl)-1-benzothiophene-2-carboxamide		PKQDOSZHMAIBHQ-UHFFFAOYSA-N	C15H11ClN2OS	302.780	CC1=C(N=CC=C1)NC(=O)C2=C(C3=CC=CC=C3S2)Cl	InChI=1S/C15H11ClN2OS/c1-9-5-4-8-17-14(9)18-15(19)13-12(16)10-6-2-3-7-11(10)20-13/h2-8H,1H3,(H,17,18,19)				lincs	LSM-18645;	;formula	C15H11ClN2OS
chebi:4988				Fawcettidine		C16H23NO	ANHVSCXCALAIQN-IATRGZMQSA-N	245.361	Fawcettidine	InChI=1S/C16H23NO/c1-11-8-12-10-14(18)13-4-2-6-17-7-3-5-16(12,13)15(17)9-11/h9,11-13H,2-8,10H2,1H3/t11-,12+,13-,16+/m1/s1	C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4CCC[C@]23C4=C1				cas	14912-31-3;	;kegg	C09862;	;knapsack	C00001936;	;formula	C16H23NO
chebi:114805				1-(1,3-benzodioxol-5-yl)-3-[4-[(phenylmethyl)sulfamoyl]phenyl]urea		C21H19N3O5S	C1OC2=C(O1)C=C(C=C2)NC(=O)NC3=CC=C(C=C3)S(=O)(=O)NCC4=CC=CC=C4	XELFYNSJCCHXCC-UHFFFAOYSA-N	InChI=1S/C21H19N3O5S/c25-21(24-17-8-11-19-20(12-17)29-14-28-19)23-16-6-9-18(10-7-16)30(26,27)22-13-15-4-2-1-3-5-15/h1-12,22H,13-14H2,(H2,23,24,25)	425.460		chebi:35358		lincs	LSM-26267;	;formula	C21H19N3O5S
chebi:53355				poly(diallyldimethylammonium chloride) macromolecule		2-Propen-1-aminium, N,N-dimethyl-N-2-propenyl-, homopolymer	PDADMA	(C8H18ClN)n	Polydiallydimethylammonium chloride	poly(N-allyl-N,N-dimethylprop-2-en-1-aminium chloride)	polydiallyldimethylammonium chloride	PDADMAC	PDDA	PDAC	poly(diallyldimethylammonium chloride)				beilstein	8828429	10788913;	;cas	28301-34-0;	;formula	(C8H18ClN)n
chebi:78373		chebi:31388		chelerythrine		chelerythrine	1,2-Dimethoxy-12-methyl(1,3)benzodioxolo(5,6-c)phenanthridinium	1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium	LLEJIEBFSOEYIV-UHFFFAOYSA-N	COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC	C21H18NO4	348.37140	InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1				wikipedia	Chelerythrine;	;lincs	LSM-1187;	;pdbechem	CTI;	;kegg	C12227;	;formula	C21H18NO4;	;cas	34316-15-9;	;reaxys	3915260;	;metacyc	CPD-16782;	;knapsack	C00024660	C00024634;	;pmid	24824737	23390024	24928629	24300194	25010289	24948079	23900672	24295957
chebi:90178				alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc		alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	InChI=1S/C36H59N3O27/c1-10(44)37-19-13(47)4-35(33(56)57,64-28(19)22(50)15(49)6-40)63-17(8-42)24(52)29-20(38-11(2)45)14(48)5-36(65-29,34(58)59)66-30-23(51)16(7-41)61-32(26(30)54)62-27-18(9-43)60-31(55)21(25(27)53)39-12(3)46/h13-32,40-43,47-55H,4-9H2,1-3H3,(H,37,44)(H,38,45)(H,39,46)(H,56,57)(H,58,59)/t13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23-,24+,25+,26+,27+,28+,29+,30-,31?,32-,35+,36-/m0/s1	C36H59N3O27	KDBMBIBKXFYIJT-FQBRDTKDSA-N	N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl--D-glucosamine	Neu5Aca2-8Neu5Aca2-3Galb1-4GlcNAc	[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O)O)O[C@H]4[C@@H]([C@H](C(O[C@@H]4CO)O)NC(C)=O)O	965.859	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-D-GlcNAc	Neu5Acalpha2-8Neu5Acalpha2-3Galbeta1-4GlcNAc				pmid	25568069;	;formula	C36H59N3O27
chebi:118651				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-1,3-benzodioxole-5-carboxamide		COC1=CC=C(C=C1)CNC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	C24H26N2O7	SJKHPSVPSLXDSV-XQBPLPMBSA-N	InChI=1S/C24H26N2O7/c1-30-17-5-2-15(3-6-17)12-25-23(28)11-18-7-8-19(22(13-27)33-18)26-24(29)16-4-9-20-21(10-16)32-14-31-20/h2-10,18-19,22,27H,11-14H2,1H3,(H,25,28)(H,26,29)/t18-,19+,22-/m1/s1	454.473				lincs	LSM-30100;	;formula	C24H26N2O7
chebi:100447				(5S,6R,9R)-5-methoxy-14-[(2-methoxy-1-oxoethyl)amino]-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		InChI=1S/C24H38N4O6/c1-15(2)25-24(31)28-11-16(3)21(33-7)12-27(5)23(30)19-9-8-18(26-22(29)14-32-6)10-20(19)34-13-17(28)4/h8-10,15-17,21H,11-14H2,1-7H3,(H,25,31)(H,26,29)/t16-,17-,21-/m1/s1	C24H38N4O6	478.583	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	AOOMHDUDPOWWMY-CBGDNZLLSA-N		chebi:24995		lincs	LSM-11822;	;formula	C24H38N4O6
chebi:91909				1-[(3-chlorophenyl)methyl]-N-methyl-N-(phenylmethyl)-3-piperidinecarboxamide		C21H25ClN2O	356.890	CN(CC1=CC=CC=C1)C(=O)C2CCCN(C2)CC3=CC(=CC=C3)Cl	IAZWNNACOSEBDJ-UHFFFAOYSA-N	InChI=1S/C21H25ClN2O/c1-23(14-17-7-3-2-4-8-17)21(25)19-10-6-12-24(16-19)15-18-9-5-11-20(22)13-18/h2-5,7-9,11,13,19H,6,10,12,14-16H2,1H3				lincs	LSM-1845;	;formula	C21H25ClN2O
chebi:84995				3-hydroxy-3-(methylthio)propanoyl-CoA(4-)		AQFMEWZPKSMDQK-HRPHHVHRSA-J	3-hydroxy-3-(methylthio)propanoyl-CoA	881.65900	InChI=1S/C25H42N7O18P3S2/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)54-3)10-47-53(44,45)50-52(42,43)46-9-13-19(49-51(39,40)41)18(36)24(48-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,15,18-20,24,34,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,15?,18-,19-,20+,24-/m1/s1	CSC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C25H38N7O18P3S2		chebi:58342		pmid	23704947;	;formula	C25H38N7O18P3S2;	;metacyc	CPD-17245
chebi:104101				2-[[5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]thio]-N-(2,4-dimethylphenyl)acetamide		CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(O2)[C@H](CC3=CNC4=CC=CC=C43)N)C	C22H23N5O2S	HFGPIAHGJWWKDI-KRWDZBQOSA-N	InChI=1S/C22H23N5O2S/c1-13-7-8-18(14(2)9-13)25-20(28)12-30-22-27-26-21(29-22)17(23)10-15-11-24-19-6-4-3-5-16(15)19/h3-9,11,17,24H,10,12,23H2,1-2H3,(H,25,28)/t17-/m0/s1	421.517				lincs	LSM-15459;	;formula	C22H23N5O2S
chebi:123775				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	C30H36F3N5O5	603.634	InChI=1S/C30H36F3N5O5/c1-17-13-38(18(2)16-39)28(40)23-7-6-8-24(34-29(41)35-26-19(3)36-43-20(26)4)27(23)42-25(17)15-37(5)14-21-9-11-22(12-10-21)30(31,32)33/h6-12,17-18,25,39H,13-16H2,1-5H3,(H2,34,35,41)/t17-,18-,25+/m0/s1	RQWZPZKMXFSKNS-DPOKWSEZSA-N				lincs	LSM-35217;	;formula	C30H36F3N5O5
chebi:28961		chebi:19620	chebi:1138		2-hydroxy-6-oxo-7-methylocta-2,4-dienoate		2-hydroxy-6-oxo-7-methylocta-2,4-dienoate	2-Hydroxy-6-oxo-7-methylocta-2,4-dienoate	CC(C)C(=O)\\C=C/C=C(/O)C(O)=O	OEUMAONYVQQDBW-HMRFFJRGSA-N	InChI=1S/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3-6,11H,1-2H3,(H,12,13)/b4-3-,8-5+	C9H12O4	184.190		chebi:35976	chebi:36059		um-bbd_compid	c0382;	;kegg	C06582;	;formula	C9H12O4
chebi:57513				N-acetyl-D-glucosamine 6-phosphate(2-)		InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-2/t4-,5-,6-,7-,8?/m1/s1	N-acetyl-D-glucosamine 6-phosphate dianion	2-acetamido-2-deoxy-D-glucopyranose 6-phosphate	N-acetyl-D-glucosamine 6-phosphate	BRGMHAYQAZFZDJ-RTRLPJTCSA-L	299.17180	CC(=O)N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O	C8H14NO9P	2-acetamido-2-deoxy-6-O-phosphonato-D-glucopyranose				beilstein	5355763;	;formula	C8H14NO9P
chebi:58150				3-D-glucuronosyl-N(2),6-disulfonato-beta-D-glucosamine(3-)		2-deoxy-3-O-(D-glucopyranosyluronate)-6-O-sulfonato-2-(sulfonatoamino)-beta-D-glucopyranose	O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1NS([O-])(=O)=O	CRPMVGCTWVCEFA-STDISIGGSA-K	InChI=1S/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-11(20)3(13-31(21,22)23)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/p-3/t2-,3-,4-,5+,6+,7-,8-,9+,11-,12?/m1/s1	3-D-glucuronosyl-N(2),6-disulfonato-beta-D-glucosamine trianion	C12H18NO17S2	512.39800		chebi:35757	chebi:58958	chebi:61660		formula	C12H18NO17S2
chebi:71666				gamma-amino acid anion		gamma-amino acid anions		chebi:37022		formula	
chebi:124570				1-[(2S,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-fluorophenyl)urea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO	619.106	C29H32ClFN4O6S	InChI=1S/C29H32ClFN4O6S/c1-18-15-35(19(2)17-36)28(37)25-14-23(33-29(38)32-22-8-6-21(31)7-9-22)10-13-26(25)41-27(18)16-34(3)42(39,40)24-11-4-20(30)5-12-24/h4-14,18-19,27,36H,15-17H2,1-3H3,(H2,32,33,38)/t18-,19+,27+/m0/s1	PVQMHFFEVRVVRW-DSNGTPCMSA-N		chebi:35358		lincs	LSM-36012;	;formula	C29H32ClFN4O6S
chebi:98008				(2R,3R,3aS,9bS)-1-(cyclopentanecarbonyl)-7-(2-fluorophenyl)-3-(hydroxymethyl)-N-(2-methoxyethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C27H32FN3O5/c1-36-13-12-29-25(33)24-20(15-32)19-14-30-22(23(19)31(24)26(34)16-6-2-3-7-16)11-10-18(27(30)35)17-8-4-5-9-21(17)28/h4-5,8-11,16,19-20,23-24,32H,2-3,6-7,12-15H2,1H3,(H,29,33)/t19-,20-,23+,24-/m1/s1	497.560	SEDOFMLHYRNKHQ-MYSJAJEPSA-N	COCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4F)[C@H]2N1C(=O)C5CCCC5)CO	C27H32FN3O5				lincs	LSM-9387;	;formula	C27H32FN3O5
chebi:112929				2-[2-[[1-oxo-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)thio]ethyl]amino]-4-thiazolyl]acetic acid ethyl ester		YEVDZZSSVACMAI-UHFFFAOYSA-N	C16H15N5O4S2	CCOC(=O)CC1=CSC(=N1)NC(=O)CSC2=NN=C(O2)C3=CC=NC=C3	405.454	InChI=1S/C16H15N5O4S2/c1-2-24-13(23)7-11-8-26-15(18-11)19-12(22)9-27-16-21-20-14(25-16)10-3-5-17-6-4-10/h3-6,8H,2,7,9H2,1H3,(H,18,19,22)				lincs	LSM-24339;	;formula	C16H15N5O4S2
chebi:96997				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-naphthalenyl ester		509.598	C27H35N5O5	PZGTZQIYRXDXGV-DFIYOIEZSA-N	InChI=1S/C27H35N5O5/c1-19-15-31(20(2)17-33)26(34)9-6-12-32-23(14-28-29-32)18-36-25(19)16-30(3)27(35)37-24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13-14,19-20,25,33H,6,9,12,15-18H2,1-3H3/t19-,20+,25-/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)[C@H](C)CO		chebi:24995		lincs	LSM-8376;	;formula	C27H35N5O5
chebi:40677				3-(10-methyl-9-anthryl)propanoic acid		Cc1c2ccccc2c(CCC(O)=O)c2ccccc12	InChI=1S/C18H16O2/c1-12-13-6-2-4-8-15(13)17(10-11-18(19)20)16-9-5-3-7-14(12)16/h2-9H,10-11H2,1H3,(H,19,20)	CKQINRXZVYBCSC-UHFFFAOYSA-N	3-(10-METHYL-ANTHRACEN-9-YL)-PROPIONIC ACID	3-(10-methylanthracen-9-yl)propanoic acid	C18H16O2	264.31840	3-(10-methyl-9-anthryl)propionic acid		chebi:25384		pdbechem	AN1;	;pmid	12093912;	;formula	C18H16O2;	;reaxys	3340800
chebi:53048				pentaprenyl diphosphate		JMVSBFJBMXQNJW-UHFFFAOYSA-N	InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)	[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C	3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl trihydrogen diphosphate	C25H44O7P2	518.56020		chebi:37531		formula	C25H44O7P2
chebi:49226				trans-gamma-himachalene		rel-(4aR,9aR)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene	C15H24		chebi:49224		beilstein	6775337;	;formula	C15H24
chebi:126169				1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		InChI=1S/C34H39N5O4/c1-23-19-39(24(2)22-40)33(41)18-27-17-28(36-34(42)37-30-10-6-8-26-7-4-5-9-29(26)30)11-12-31(27)43-32(23)21-38(3)20-25-13-15-35-16-14-25/h4-17,23-24,32,40H,18-22H2,1-3H3,(H2,36,37,42)/t23-,24+,32-/m0/s1	QYOWCAGNJDGPGP-XNSHOJTPSA-N	C34H39N5O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)CC5=CC=NC=C5)[C@H](C)CO	581.706				lincs	LSM-37736;	;formula	C34H39N5O4
chebi:89350				PC(20:0/16:1(9Z))		Phosphatidylcholine(36:1)	Phosphatidylcholine(20:0/16:1)	C44H86NO8P	GPCho(20:0/16:1w7)	GPCho(20:0/16:1)	InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h17,19,42H,6-16,18,20-41H2,1-5H3/b19-17-/t42-/m1/s1	PC(20:0/16:1)	VIOCEOKULYHXNJ-HTDYWKJCSA-N	Lecithin	PC(20:0/16:1w7)	PC(36:1)	Phosphatidylcholine(20:0/16:1w7)	GPCho(20:0/16:1n7)	PC(20:0/16:1n7)	(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(icosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(36:1)	Phosphatidylcholine(20:0/16:1n7)	1-Arachidonyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	788.131	PC aa C36:1		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08266;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H86NO8P;	;pmid	24023812
chebi:110080				N-[[(4S,5R)-8-(3-cyclopentylprop-1-ynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		506.657	C26H38N2O6S	InChI=1S/C26H38N2O6S/c1-19-15-28(20(2)17-29)35(31,32)25-13-12-22(11-7-10-21-8-5-6-9-21)14-23(25)34-24(19)16-27(3)26(30)18-33-4/h12-14,19-21,24,29H,5-6,8-10,15-18H2,1-4H3/t19-,20+,24-/m0/s1	IWCIQXTVMOHXRP-ROKPMTFOSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO		chebi:35618		lincs	LSM-21507;	;formula	C26H38N2O6S
chebi:46798				tetratriacontaethylene glycol		BPOKBDAASNIQMO-UHFFFAOYSA-N	C68H138O35	3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-tritriacontaoxahenhectane-1,101-diol	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	InChI=1S/C68H138O35/c69-1-3-71-5-7-73-9-11-75-13-15-77-17-19-79-21-23-81-25-27-83-29-31-85-33-35-87-37-39-89-41-43-91-45-47-93-49-51-95-53-55-97-57-59-99-61-63-101-65-67-103-68-66-102-64-62-100-60-58-98-56-54-96-52-50-94-48-46-92-44-42-90-40-38-88-36-34-86-32-30-84-28-26-82-24-22-80-20-18-78-16-14-76-12-10-74-8-6-72-4-2-70/h69-70H,1-68H2	1515.80232		chebi:46793		beilstein	10328095;	;formula	C68H138O35
chebi:113951				(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		KUOLKNDJLDMVPT-AUSJPIAWSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@@H]1CNC)[C@@H](C)CO	C22H29N3O4	399.484	InChI=1S/C22H29N3O4/c1-14-12-25(15(2)13-26)22(27)19-9-17(16-5-7-18(28-4)8-6-16)10-24-21(19)29-20(14)11-23-3/h5-10,14-15,20,23,26H,11-13H2,1-4H3/t14-,15-,20+/m0/s1				lincs	LSM-25383;	;formula	C22H29N3O4
chebi:95045				7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-5-heptenoic acid		C22H36O5	InChI=1S/C22H36O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-17,19-20,24-25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/t16-,17-,19-,20-/m1/s1	CCCCC(C)(C)[C@@H](C=C[C@H]1[C@@H](CC(=O)[C@@H]1CC=CCCCC(=O)O)O)O	380.519	QAOBBBBDJSWHMU-HNBVOPMISA-N		chebi:26347		lincs	LSM-6287;	;formula	C22H36O5
chebi:91946				2-(5-phenyl-1H-1,2,4-triazol-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione		294.309	InChI=1S/C16H14N4O2/c21-14-11-8-4-5-9-12(11)15(22)20(14)16-17-13(18-19-16)10-6-2-1-3-7-10/h1-7,11-12H,8-9H2,(H,17,18,19)	C16H14N4O2	C1C=CCC2C1C(=O)N(C2=O)C3=NNC(=N3)C4=CC=CC=C4	MIQGMTKINBACMG-UHFFFAOYSA-N				lincs	LSM-1889;	;formula	C16H14N4O2
chebi:87409				phenethyl isobutyrate		C12H16O2	CC(C)C(=O)OCCc1ccccc1	192.25420	2-phenylethyl 2-methylpropanoate	JDQVBGQWADMTAM-UHFFFAOYSA-N	beta-phenylethyl isobutyrate	benzylcarbinol isobutyrate	InChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3		chebi:33308		cas	103-48-0;	;reaxys	2330243;	;formula	C12H16O2
chebi:86005				5-(3'-carboxy-3'-oxopropyl)-4,6-dihydroxypicolinic acid		OC(=O)C(=O)CCc1c(O)cc([nH]c1=O)C(O)=O	5-(3-carboxy-3-oxopropyl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid	C10H9NO7	VWBAKCRPXQBUFQ-UHFFFAOYSA-N	InChI=1S/C10H9NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h3H,1-2H2,(H,15,16)(H,17,18)(H2,11,13,14)	255.18100		chebi:36145		kegg	C05656;	;formula	C10H9NO7
chebi:28510		chebi:7950		pelargonidin chloride		C15H11ClO5	3,5,7-Trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chloride	Pelargonidol chloride	InChI=1S/C15H10O5.ClH/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;/h1-7H,(H3-,16,17,18,19);1H	YPVZJXMTXCOTJN-UHFFFAOYSA-N	[Cl-].Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1O	3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromenylium chloride	Pelargonidin chloride	306.69754	3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride	3,4',5,7-Tetrahydroxyflavylium chloride	Pelargonidin				pmid	17579891;	;cas	134-04-3;	;kegg	C05904;	;hmdb	HMDB03263;	;formula	C15H11ClO5;	;beilstein	3922945;	;reaxys	3922945;	;metacyc	PELARGONIDIN-CMPD
chebi:30960		chebi:20044	chebi:11815	chebi:20045		5-pyridoxate		C8H8NO4	5-Pyridoxate	5-hydroxy-4-(hydroxymethyl)-6-methylnicotinate	InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)/p-1	5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylate	Cc1ncc(C([O-])=O)c(CO)c1O	VJZTVPVXKYQRJZ-UHFFFAOYSA-M	3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate	182.15346		chebi:132948		kegg	C04773;	;formula	C8H8NO4
chebi:96220				(2R,3S)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		373.490	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CNC)[C@H](C)CO	InChI=1S/C21H31N3O3/c1-14-12-24(15(2)13-25)21(26)18-9-17(16-7-5-4-6-8-16)10-23-20(18)27-19(14)11-22-3/h7,9-10,14-15,19,22,25H,4-6,8,11-13H2,1-3H3/t14-,15+,19-/m0/s1	CJMPJSHSWXOPJR-KHYOSLBOSA-N	C21H31N3O3		chebi:35618		lincs	LSM-7599;	;formula	C21H31N3O3
chebi:115360				1-(2-fluorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		YXLXBGWRVYMONT-DMPWYTOCSA-N	C24H31FN4O4	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-11-17(27-24(31)28-20-8-6-5-7-19(20)25)9-10-18(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22-/m0/s1	458.527		chebi:24995		lincs	LSM-26817;	;formula	C24H31FN4O4
chebi:70458				rel-20R,24S-epoxy-25-hydroxy-A-homo-4-oxadammaran-3-one		InChI=1S/C30H50O4/c1-25(2,32)23-13-18-30(8,33-23)20-11-16-28(6)19(20)9-10-22-27(5)15-14-24(31)34-26(3,4)21(27)12-17-29(22,28)7/h19-23,32H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,27+,28-,29-,30-/m1/s1	ZHWDSUNHEWADAB-UJTCPHDRSA-N	474.71560	[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCC(=O)OC(C)(C)[C@]3([H])CC[C@@]21C)[C@@]1(C)CC[C@H](O1)C(C)(C)O	C30H50O4				pmid	20939540;	;formula	C30H50O4
chebi:118396				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3-oxanyl]cyclopropanecarboxamide		C18H25N3O4	InChI=1S/C18H25N3O4/c22-11-16-15(21-18(24)13-1-2-13)4-3-14(25-16)9-17(23)20-10-12-5-7-19-8-6-12/h5-8,13-16,22H,1-4,9-11H2,(H,20,23)(H,21,24)/t14-,15-,16-/m0/s1	JWFDGUDYVUNEGC-JYJNAYRXSA-N	347.409	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC=NC=C2)CO)NC(=O)C3CC3				lincs	LSM-29845;	;formula	C18H25N3O4
chebi:126792				N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		389.489	InChI=1S/C21H31N3O4/c1-13-10-24(14(2)12-25)21(27)17-9-16(22-20(26)15-5-6-15)7-8-18(17)28-19(13)11-23(3)4/h7-9,13-15,19,25H,5-6,10-12H2,1-4H3,(H,22,26)/t13-,14+,19+/m0/s1	C21H31N3O4	CJOIYZPSQGIVSU-IQUTYRLHSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C)[C@H](C)CO				lincs	LSM-38355;	;formula	C21H31N3O4
chebi:42528				alpha-D-GalNpAc-(1->3)-beta-D-GalpNAc		alpha-D-GalNAc-(1->3)-beta-D-GalNAc	alphaGalNAc(1->3)betaGalNAc	C16H28N2O11	Forssman disaccharide	FJGXDMQHNYEUHI-LRFIHEIOSA-N	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose	2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-2-deoxy-beta-D-galactopyranose	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosamine	424.40030	InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16-/m1/s1	GalNAca1-3GalNAcb	FORSMANN ANTIGEN	2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranose		chebi:60300		pdbechem	FSM;	;pmid	8125993	17652409	9846499	2856907	17431391	6704310	3257757	7819593	7696847	25568069	7696844	7521740	19443021;	;formula	C16H28N2O11;	;reaxys	7800092
chebi:62544				beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer		beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	1324.39020	N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	C57H99N2O32R	beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide	beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	blood group antigen B-I		chebi:24121	chebi:36642		pmid	7649187;	;formula	C57H99N2O32R
chebi:53719				poly(N-dodecylacrylamide) macromolecule		poly[1-(dodecylcarbamoyl)ethylene]	(C15H29NO)n	poly(N-dodecyl acrylamide)	poly(N-dodecylacrylamide)	poly(N-dodecyl-acrylamide)	poly-N-dodecyl-acrylamide				beilstein	8391285;	;formula	(C15H29NO)n
chebi:77901				anthocyanidin 3-O-[2-O-(4-coumaroyl)-alpha-L-rhamnosyl-(1->6)-beta-D-glucoside] 5-O-beta-D-glucoside betaine		C42H44O21R2	an anthocyanidin 3-O-[2-O-(4-coumaroyl)-alpha-L-rhamnosyl-(1->6)-beta-D-glucoside] 5-O-beta-D-glucoside	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3cc([*])c(O)c([*])c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1				formula	C42H44O21R2
chebi:64280				(E)-beta-ocimene		trans-3,7-dimethylocta-1,3,6-triene	3,7-dimethyl-1,3E,6-octatriene	(3E)-3,7-dimethylocta-1,3,6-triene	(E)-3,7-dimethylocta-1,3,6-triene	(E)-beta-ocimene	136.23400	IHPKGUQCSIINRJ-CSKARUKUSA-N	trans-beta-Ocimene	CC(C)=CC\\C=C(/C)C=C	InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+	C10H16		chebi:10436		patent	US2011165115;	;kegg	C09873;	;formula	C10H16;	;lipid_maps_instance	LMPR0102010021;	;cas	3779-61-1	13877-91-3;	;metacyc	CPD-4889;	;reaxys	1839945;	;knapsack	C00029335;	;pmid	21815435	21213991	19634337	20575390	21425693	19538549	20839643	22224304	20378980	17334921	12428002	17260255	19347799	19634338	12624761
chebi:99014				N-[(4S,7R,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		497.584	InChI=1S/C27H35N3O6/c1-18-14-30(26(32)20-9-7-6-8-10-20)19(2)16-36-23-12-11-21(28-25(31)17-34-4)13-22(23)27(33)29(3)15-24(18)35-5/h6-13,18-19,24H,14-17H2,1-5H3,(H,28,31)/t18-,19+,24+/m1/s1	JFYAEFCKASRCBE-IMWIBFENSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3	C27H35N3O6		chebi:24995		lincs	LSM-10393;	;formula	C27H35N3O6
chebi:85151				quercetin 3-(6''-p-hydroxybenzoylgalactoside)		6''-hydroxybenzoylhyperin	ODOAOGXWFNLKLU-LPLXGARPSA-N	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(4-hydroxybenzoyl)-beta-D-galactopyranoside	InChI=1S/C28H24O14/c29-13-4-1-11(2-5-13)27(38)39-10-19-21(34)23(36)24(37)28(41-19)42-26-22(35)20-17(33)8-14(30)9-18(20)40-25(26)12-3-6-15(31)16(32)7-12/h1-9,19,21,23-24,28-34,36-37H,10H2/t19-,21+,23+,24-,28+/m1/s1	O[C@H]1[C@@H](COC(=O)c2ccc(O)cc2)O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O	C28H24O14	584.48180		chebi:28034	chebi:36054		knapsack	C00005949;	;reaxys	5694409;	;formula	C28H24O14;	;lipid_maps_instance	LMPK12112070
chebi:94128				4-[4-[[2-(4-chlorophenyl)-5,5-dimethyl-1-cyclohexenyl]methyl]-1-piperazinyl]-N-[4-[[(2R)-4-(4-morpholinyl)-1-(phenylthio)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide		CC1(CCC(=C(C1)CN2CCN(CC2)C3=CC=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)N[C@H](CCN5CCOCC5)CSC6=CC=CC=C6)S(=O)(=O)C(F)(F)F)C7=CC=C(C=C7)Cl)C	C47H55ClF3N5O6S3	JLYAXFNOILIKPP-KXQOOQHDSA-N	InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1	974.618				lincs	LSM-4738;	;formula	C47H55ClF3N5O6S3
chebi:52076				gibberellin A3 O-beta-D-glucoside		[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C[C@@]21OC3=O	508.51500	(1R,2R,8S,9S,10R,11S,12S)-12-(beta-D-glucopyranosyloxy)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylic acid	C25H32O11	InChI=1S/C25H32O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(22(2,21(32)36-25)18(25)14(23)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h4,6,11-18,20,26-29,33H,1,3,5,7-9H2,2H3,(H,30,31)/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1	2beta-(beta-D-glucopyranosyloxy)-2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid	WUTOEZVIPGBMEA-HRHVLVCKSA-N		chebi:22798		kegg	C04070;	;formula	C25H32O11
chebi:102402				2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-(2,2,2-trifluoroethylsulfonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclohexylmethyl)acetamide		POTYIVUJTYUDPC-KAGYGMCKSA-N	561.616	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)CC(F)(F)F)CC(=O)NCC4CCCCC4	C25H34F3N3O6S	InChI=1S/C25H34F3N3O6S/c1-31-20-9-8-18(12-23(32)29-13-16-5-3-2-4-6-16)37-22(20)14-36-21-10-7-17(11-19(21)24(31)33)30-38(34,35)15-25(26,27)28/h7,10-11,16,18,20,22,30H,2-6,8-9,12-15H2,1H3,(H,29,32)/t18-,20+,22-/m1/s1		chebi:35358		lincs	LSM-13753;	;formula	C25H34F3N3O6S
chebi:36537		chebi:19616	chebi:1133		2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate		2-hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate	C12H11NO4	2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate		chebi:49302	chebi:35960		um-bbd_compid	c0446;	;kegg	C08062;	;formula	C12H11NO4
chebi:22119				UDP-N-acetylmannosaminouronic acid		UDP-N-acetylmannosaminouronates		chebi:35262		formula	
chebi:105723				1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenyl)-2-propen-1-one		CC1=CC=C(C=C1)C=CC(=O)N2CCC3=CC=CC=C3C2	OYMYPUTVEZWFAQ-UHFFFAOYSA-N	277.361	C19H19NO	InChI=1S/C19H19NO/c1-15-6-8-16(9-7-15)10-11-19(21)20-13-12-17-4-2-3-5-18(17)14-20/h2-11H,12-14H2,1H3				lincs	LSM-17085;	;formula	C19H19NO
chebi:62830				dTDP-4-dehydro-beta-L-rhamnose(2-)		dTDP-6-deoxy-beta-L-lyxo-hex-4-ulose(2-)	544.29780	InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,12+,13+,15+/m0/s1	dTDP-L-lyxo-hexulose	C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O	PSXWNITXWWECNY-LPVGZGSHSA-L	thymidine 5'-[3-(6-deoxy-beta-L-lyxo-hexopyranosyl-4-ulose) diphosphate]	C16H22N2O15P2	dTDP-4-dehydro-beta-L-rhamnose				pmid	11302803;	;formula	C16H22N2O15P2
chebi:57875				2-acyl-sn-glycero-3-phosphocholine		C9H19NO7PR	2-acyl-sn-glycero-3-phosphocholine	284.22340	2-acyl-sn-glycero-3-phosphocholine betaines	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O		chebi:78192	chebi:84465		formula	C9H19NO7PR
chebi:92379				N'-[(2-chlorophenyl)-oxomethyl]-2-(4-morpholinyl)-4-thiazolecarbohydrazide		C15H15ClN4O3S	ISRSZFREMCTZCJ-UHFFFAOYSA-N	366.824	C1COCCN1C2=NC(=CS2)C(=O)NNC(=O)C3=CC=CC=C3Cl	InChI=1S/C15H15ClN4O3S/c16-11-4-2-1-3-10(11)13(21)18-19-14(22)12-9-24-15(17-12)20-5-7-23-8-6-20/h1-4,9H,5-8H2,(H,18,21)(H,19,22)				lincs	LSM-2466;	;formula	C15H15ClN4O3S
chebi:17805		chebi:4270	chebi:20923	chebi:12888		D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate		D-erythro-Imidazole-glycerol 3-phosphate	O[C@H](COP(O)(O)=O)[C@@H](O)c1c[nH]cn1	(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-4-yl)propyl dihydrogen phosphate	C6H11N2O6P	D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate	HFYBTHCYPKEDQQ-RITPCOANSA-N	InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1	238.13518	D-erythro-Imidazole-glycerol phosphate				kegg	C04666;	;knapsack	C00007478;	;formula	C6H11N2O6P
chebi:110777				N-[(4R,7R,8R)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide		DXCXCRUBZQZACJ-PCFSMJPMSA-N	InChI=1S/C30H34F3N3O5S/c1-19-15-36(16-21-12-23(32)8-10-27(21)33)20(2)18-41-28-11-9-24(14-26(28)30(37)35(3)17-29(19)40-4)34-42(38,39)25-7-5-6-22(31)13-25/h5-14,19-20,29,34H,15-18H2,1-4H3/t19-,20-,29+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F	605.670	C30H34F3N3O5S		chebi:24995		lincs	LSM-22221;	;formula	C30H34F3N3O5S
chebi:110267				2-[(1R,3S,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C22H23FN2O6	InChI=1S/C22H23FN2O6/c1-29-20(27)10-13-9-15-14-8-12(6-7-18(14)31-21(15)19(11-26)30-13)24-22(28)25-17-5-3-2-4-16(17)23/h2-8,13,15,19,21,26H,9-11H2,1H3,(H2,24,25,28)/t13-,15+,19+,21-/m0/s1	COC(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4F	430.427	YVFPRJXGACQPOR-GYBPZWCXSA-N				lincs	LSM-21716;	;formula	C22H23FN2O6
chebi:18333		chebi:12912	chebi:20916	chebi:4105		D-arabinitol		D-Arabitol	D-Arabinol	D-Lyxitol	D-Arabinitol	D-arabinitol	152.14580	OC[C@@H](O)C(O)[C@H](O)CO	C5H12O5	HEBKCHPVOIAQTA-QWWZWVQMSA-N	InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1		chebi:22605		wikipedia	D-arabinitol;	;kegg	C01904;	;hmdb	HMDB00568;	;formula	C5H12O5;	;cas	488-82-4;	;pmid	10921974	23261427	8204415;	;knapsack	C00001156;	;reaxys	1720520
chebi:109595				N-cyclohexyl-2-(3-oxo-5-sulfanylidene-2,6-dihydroimidazo[1,2-c]quinazolin-2-yl)acetamide		C18H20N4O2S	RSPBALXCEINKCZ-UHFFFAOYSA-N	356.444	C1CCC(CC1)NC(=O)CC2C(=O)N3C(=N2)C4=CC=CC=C4NC3=S	InChI=1S/C18H20N4O2S/c23-15(19-11-6-2-1-3-7-11)10-14-17(24)22-16(20-14)12-8-4-5-9-13(12)21-18(22)25/h4-5,8-9,11,14H,1-3,6-7,10H2,(H,19,23)(H,21,25)				lincs	LSM-21023;	;formula	C18H20N4O2S
chebi:65837				elongatol A		252.34930	InChI=1S/C15H24O3/c1-8-6-11(16)7-10-4-5-12-13(15(8,10)3)9(2)14(17)18-12/h7-9,11-14,16-17H,4-6H2,1-3H3/t8-,9-,11-,12-,13-,14-,15+/m0/s1	lemnal-1(10)-ene-2alpha,12alpha-diol	TTXJNGFMQRHAHH-SPYYHPLRSA-N	(1S,2S,3aS,7S,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,3a,4,5,7,8,9,9a,9b-decahydronaphtho[2,1-b]furan-2,7-diol	[H][C@]12CCC3=C[C@@H](O)C[C@H](C)[C@@]3(C)[C@@]1([H])[C@H](C)[C@@H](O)O2	C15H24O3		chebi:37407		chemspider	17626878;	;pmid	17473464;	;formula	C15H24O3;	;reaxys	11101571
chebi:75956				galactosylceramide sulfate(1-)		Cerebroside 3-sulfate(1-)	C25H45NO11SR	N-acyl-1-beta-D-(3-O-sulfo)-galactosyl-sphing-4-enine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC([*])=O	Sulfatide(1-)		chebi:83875	chebi:58958		formula	C25H45NO11SR
chebi:101665				(2R,3R,3aS,9bS)-1-acetyl-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C21H22FN3O4	InChI=1S/C21H22FN3O4/c1-12(27)25-19-14(10-24-17(19)7-4-8-18(24)28)15(11-26)20(25)21(29)23-9-13-5-2-3-6-16(13)22/h2-8,14-15,19-20,26H,9-11H2,1H3,(H,23,29)/t14-,15-,19+,20-/m1/s1	399.416	CC(=O)N1[C@H]2[C@H](CN3C2=CC=CC3=O)[C@H]([C@@H]1C(=O)NCC4=CC=CC=C4F)CO	JQQHJAYFWCMULB-XWYPRVOQSA-N		chebi:22475		lincs	LSM-13028;	;formula	C21H22FN3O4
chebi:97107				2-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(3-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		JHQFRDYLQMIJCM-KHCICDEESA-N	C27H36N4O6	512.599	InChI=1S/C27H36N4O6/c1-18-14-31(26(33)11-20-7-6-10-28-13-20)19(2)16-37-23-9-8-21(29-25(32)17-35-4)12-22(23)27(34)30(3)15-24(18)36-5/h6-10,12-13,18-19,24H,11,14-17H2,1-5H3,(H,29,32)/t18-,19-,24-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CN=CC=C3		chebi:24995		lincs	LSM-8486;	;formula	C27H36N4O6
chebi:117864				4,4,4-trifluoro-N-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		LBVOXJOHMPITGR-XHOYROJHSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	609.701	C27H42F3N3O7S	InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-41(5,37)38)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)25(35)11-12-27(28,29)30/h9-10,14,18-20,24,31,34H,6-8,11-13,15-17H2,1-5H3/t18-,19-,20-,24-/m0/s1		chebi:24995		lincs	LSM-29313;	;formula	C27H42F3N3O7S
chebi:111838				N-[(4S,7R,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		481.607	InChI=1S/C23H35N3O6S/c1-15-12-26(22(27)10-17-6-7-17)16(2)14-32-20-9-8-18(24-33(5,29)30)11-19(20)23(28)25(3)13-21(15)31-4/h8-9,11,15-17,21,24H,6-7,10,12-14H2,1-5H3/t15-,16+,21+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3	VDBLZQGQIDKANX-XFQAVAEZSA-N	C23H35N3O6S		chebi:24995		lincs	LSM-23251;	;formula	C23H35N3O6S
chebi:88978				TG(18:1(9Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso6]		InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-24-26-27-29-31-34-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-32-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-33-30-28-25-23-20-17-14-11-8-5-2/h16,19,24-26,28-29,31,36,39,52H,4-15,17-18,20-23,27,30,32-35,37-38,40-51H2,1-3H3/b19-16-,26-24-,28-25-,31-29-,39-36-/t52-/m1/s1	TG(18:1n9/14:0/20:4n6)	TAG(18:1n9/14:0/20:4n6)	TG(18:1/14:0/20:4)	Triacylglycerol	TG(52:5)	TAG(18:1/14:0/20:4)	C55H96O6	1-Oleoyl-2-myristoyl-3-arachidonoyl-glycerol	853.349	Tracylglycerol(18:1n9/14:0/20:4n6)	JBTFUWBVCCYOPB-QFDXCUKSSA-N	Tracylglycerol(18:1w9/14:0/20:4w6)	TAG(18:1w9/14:0/20:4w6)	Tracylglycerol(52:5)	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O	TG(18:1w9/14:0/20:4w6)	Tracylglycerol(18:1/14:0/20:4)	TAG(52:5)	(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	Triglyceride		chebi:17855		hmdb	HMDB10450;	;pmid	20671299;	;formula	C55H96O6
chebi:87472				methyl blue		799.80000	[Na+].[Na+].[O-]S(=O)(=O)c1ccc(Nc2ccc(cc2)C(=C2C=CC(C=C2)=[NH+]c2ccc(cc2)S([O-])(=O)=O)c2ccc(Nc3ccc(cc3)S([O-])(=O)=O)cc2)cc1	C.I. Acid Blue 93	C37H27N3Na2O9S3	helvetia blue	InChI=1S/C37H29N3O9S3.2Na/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49;;/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2	C.I. 42780	MCPLVIGCWWTHFH-UHFFFAOYSA-L	acid blue 93	cotton blue	C.I. Acid Blue 93, disodium salt	disodium 4,4'-{({4-[(4-sulfonatophenyl)iminio]cyclohexa-2,5-dien-1-ylidene}methylene)bis[(4,1-phenylene)azanediyl]}di(benzene-1-sulfonate)				cas	28983-56-4;	;reaxys	13742372;	;formula	C37H27N3Na2O9S3;	;pmid	25527986	25464316	26230736
chebi:64879				6-O-(1-glycerylphosphonato)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl undecaprenyl diphosphate(3-)		1484.68200	CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])(=O)OCC(O)CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]1CO)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	InChI=1S/C74H125N2O22P3/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-91-100(87,88)98-101(89,90)97-74-68(76-63(14)80)71(84)72(65(48-78)94-74)96-73-67(75-62(13)79)70(83)69(82)66(95-73)50-93-99(85,86)92-49-64(81)47-77/h25,27,29,31,33,35,37,39,41,43,45,64-74,77-78,81-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,75,79)(H,76,80)(H,85,86)(H,87,88)(H,89,90)/p-3/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64?,65-,66-,67+,68-,69-,70-,71-,72-,73+,74+/m1/s1	C74H122N2O22P3	2-acetamido-4-O-{2-acetamido-2-deoxy-6-O-[(2,3-dihydroxypropoxy)phosphinato]-beta-D-mannopyranosyl}-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-beta-D-glucopyranose	XBAAEKNACXMQRG-SJVIKZLLSA-K	prenyl-P-P-GlcNAc-ManNAc-P-Gro				metacyc	CPD-5802;	;formula	C74H122N2O22P3
chebi:74007				1-archaetidyl-D-myo-inositol(1-)		AI	saturated 1-archaetidyl-D-myo-inositol	saturated archaetidylinositol	(2S)-2,3-bis{[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propyl (12S,2R,3R,42S,52S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	894.26960	C49H98O11P	JTCUWWRWFRHYJL-OFPJJYCCSA-M	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	InChI=1S/C49H99O11P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-57-33-43(34-59-61(55,56)60-49-47(53)45(51)44(50)46(52)48(49)54)58-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-54H,11-34H2,1-10H3,(H,55,56)/p-1/t37-,38-,39-,40-,41-,42-,43+,44-,45-,46+,47-,48-,49-/m1/s1		chebi:62643		pmid	19740749;	;formula	C49H98O11P;	;metacyc	CPD-15256
chebi:37576				gallate ester		3,4,5-trihydroxybenzoate esters	3,4,5-trihydroxybenzoate ester	gallate ester	gallate esters		chebi:36054		formula	
chebi:61723				D-pantetheine 4'-phosphate(2-)		D-pantetheine 4'-phosphate	N(3)-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide	JDMUPRLRUUMCTL-VIFPVBQESA-L	C11H21N2O7PS	356.33200	CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC(=O)NCCS	InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/p-2/t9-/m0/s1		chebi:47942		metacyc	PANTETHEINE-P;	;formula	C11H21N2O7PS
chebi:2310				8-Azaadenosine		OAUKGFJQZRGECT-UUOKFMHZSA-N	8-Azaadenosine	268.230	C9H12N6O4	InChI=1S/C9H12N6O4/c10-7-4-8(12-2-11-7)15(14-13-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H2,10,11,12)/t3-,5-,6-,9-/m1/s1	Nc1ncnc2n(nnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O				cas	10299-44-2;	;kegg	C11265;	;formula	C9H12N6O4
chebi:20307				4-amino-2-hydroxylamino-6-nitrotoluene		N(3)-hydroxy-4-methyl-5-nitrobenzene-1,3-diamine	InChI=1S/C7H9N3O3/c1-4-6(9-11)2-5(8)3-7(4)10(12)13/h2-3,9,11H,8H2,1H3	VQMWRUKXHJGSIE-UHFFFAOYSA-N	Cc1c(NO)cc(N)cc1[N+]([O-])=O	183.16470	C7H9N3O3				reaxys	8315305;	;formula	C7H9N3O3
chebi:31902				Nicergoline		10-methoxy-1,6-dimethylergoline-8beta-methanol 5-bromonicotinate	(8beta)-10-methoxy-1,6-dimethylergoline-8-methanol 5-bromo-3-pyridinecarboxylate (ester)	C24H26BrN3O3	484.38566	InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1	YSEXMKHXIOCEJA-FVFQAYNVSA-N	[H][C@@]12Cc3cn(C)c4cccc(c34)[C@]1(C[C@@H](COC(=O)c1cncc(Br)c1)CN2C)OC				cas	27848-84-6;	;beilstein	903548;	;lincs	LSM-3720;	;kegg	D01290;	;formula	C24H26BrN3O3
chebi:103163				2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		410.507	InChI=1S/C24H30N2O4/c1-15(16-7-5-4-6-8-16)25-23(28)13-18-12-20-19-11-17(26(2)3)9-10-21(19)30-24(20)22(14-27)29-18/h4-11,15,18,20,22,24,27H,12-14H2,1-3H3,(H,25,28)/t15-,18-,20-,22+,24+/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)N(C)C	C24H30N2O4	LSNSUZUVRXFZLV-GFUUYCAGSA-N				lincs	LSM-14508;	;formula	C24H30N2O4
chebi:67571				(-)-(2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-Nbeta-acetylstreptothricin F		544.55870	InChI=1S/C21H36N8O9/c1-8(30)25-9(3-2-4-22)5-12(32)26-15-17(34)16(33)11(7-37-20(23)36)38-19(15)29-21-27-13-10(31)6-24-18(35)14(13)28-21/h9-11,13-17,19,31,33-34H,2-7,22H2,1H3,(H2,23,36)(H,24,35)(H,25,30)(H,26,32)(H2,27,28,29)/t9-,10+,11+,13+,14-,15+,16-,17-,19+/m0/s1	C21H36N8O9	2-{[(3S)-3-Acetamido-6-aminohexanoyl]amino}-6-O-carbamoyl-2-deoxy-N-[(2E,3aS,7R,7aS)-7-hydroxy-4-oxo-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-yl]-beta-D-gulopyranosylamine	MYRPVAWPYJQSCI-NNXJIFFLSA-N	[H][C@]12N\\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](COC(N)=O)[C@H](O)[C@@H](O)[C@H]1NC(=O)C[C@H](CCCN)NC(C)=O				pmid	21510638;	;formula	C21H36N8O9
chebi:88021				archaeal dolichyl N-acetyl-alpha-D-glucosaminyl phosphate(1-)		0.0	an archaeal dolichyl N-acetyl-alpha-D-glucosaminyl phosphate	(C5H8)n.C28H51NO9P				pmid	23624439;	;formula	(C5H8)n.C28H51NO9P;	;metacyc	CPD-18231
chebi:325				(R)-3-Hydroxydodecanoyl-[acp]		C12H23O2SR	CCCCCCCCC[C@@H](O)CC(=O)S[*]	D-3-Hydroxydodecanoyl-[acp]	D-3-Hydroxydodecanoyl-[acyl-carrier protein]	(R)-3-Hydroxydodecanoyl-[acyl-carrier protein]	(R)-3-Hydroxydodecanoyl-[acp]		chebi:84648		kegg	C05757;	;formula	C12H23O2SR
chebi:120206				3,5-dichloro-N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[1-oxo-3-(1-piperidinyl)propyl]amino]-2-oxanyl]ethyl]benzamide		486.433	QXXUXEAVRGHKMM-QHAWAJNXSA-N	InChI=1S/C23H33Cl2N3O4/c24-17-12-16(13-18(25)14-17)23(31)26-8-6-19-4-5-20(21(15-29)32-19)27-22(30)7-11-28-9-2-1-3-10-28/h12-14,19-21,29H,1-11,15H2,(H,26,31)(H,27,30)/t19-,20+,21-/m1/s1	C1CCN(CC1)CCC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)C3=CC(=CC(=C3)Cl)Cl	C23H33Cl2N3O4				lincs	LSM-31649;	;formula	C23H33Cl2N3O4
chebi:34544				Aurin		FYEHYMARPSSOBO-UHFFFAOYSA-N	Aurin	InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H	C19H14O3	Oc1ccc(cc1)C(c1ccc(O)cc1)=C1C=CC(=O)C=C1	290.313				cas	603-45-2;	;kegg	C14213;	;formula	C19H14O3
chebi:118359				N-[(3,4-dichlorophenyl)methyl]-2-[(2R,3S,6R)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		CC1=C(C(=NO1)C)NC(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	InChI=1S/C21H24Cl2N4O5/c1-11-20(12(2)32-27-11)26-21(30)25-17-6-4-14(31-18(17)10-28)8-19(29)24-9-13-3-5-15(22)16(23)7-13/h3-7,14,17-18,28H,8-10H2,1-2H3,(H,24,29)(H2,25,26,30)/t14-,17-,18-/m0/s1	HMAQNEDPCLDOSX-WBAXXEDZSA-N	483.346	C21H24Cl2N4O5		chebi:23697		lincs	LSM-29808;	;formula	C21H24Cl2N4O5
chebi:58025				octopaminium		octopaminium(1+)	octopaminium cation	QHGUCRYDKWKLMG-UHFFFAOYSA-O	C8H12NO2	4-(2-azaniumyl-1-hydroxyethyl)phenol	[NH3+]CC(O)c1ccc(O)cc1	2-hydroxy-2-(4-hydroxyphenyl)ethanaminium	2-hydroxy-2-(4-hydroxyphenyl)ethan-1-aminium	InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/p+1	154.18640	4-(2-ammonio-1-hydroxyethyl)phenol				formula	C8H12NO2
chebi:120317				2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide		InChI=1S/C22H26N4O4/c27-15-20-19(26-22(29)13-17-3-1-2-9-24-17)5-4-18(30-20)14-21(28)25-12-8-16-6-10-23-11-7-16/h1-7,9-11,18-20,27H,8,12-15H2,(H,25,28)(H,26,29)/t18-,19-,20+/m0/s1	410.467	C1=CC=NC(=C1)CC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCCC3=CC=NC=C3	OPJMBNVAUHUOES-SLFFLAALSA-N	C22H26N4O4				lincs	LSM-31760;	;formula	C22H26N4O4
chebi:62902				ethyl-ddTTP		3'-deoxythymidine 5'-(P(3)-ethyl trihydrogen triphosphate)	gamma-monoethyl 2',3'-dideoxythymidine triphosphate	gamma-ethyl 3'-deoxythymidine triphosphate	CNEOBXRPVITRHD-VHSXEESVSA-N	C12H21N2O13P3	gamma-monoethyl 3'-deoxythymidine triphosphate	gamma-ethyl 2',3'-dideoxythymidine triphosphate	494.22200	InChI=1S/C12H21N2O13P3/c1-3-23-28(17,18)26-30(21,22)27-29(19,20)24-7-9-4-5-10(25-9)14-6-8(2)11(15)13-12(14)16/h6,9-10H,3-5,7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)(H,13,15,16)/t9-,10+/m0/s1	ethyl 2',3'-dideoxythymidine triphosphate	CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@@H]1CC[C@@H](O1)n1cc(C)c(=O)[nH]c1=O	ethyl 3'-deoxythymidine triphosphate				pmid	7753173;	;formula	C12H21N2O13P3
chebi:52791				Alexa Fluor 430(1-)		CC1(C)C=C(CS([O-])(=O)=O)c2cc3c(cc(=O)oc3cc2N1CCCCCC(=O)ON1C(=O)CCC1=O)C(F)(F)F	[9-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-8,8-dimethyl-2-oxo-4-(trifluoromethyl)-8,9-dihydro-2H-benzo[g]chromen-6-yl]methanesulfonate	599.55300	C26H26F3N2O9S	GIIRHJUKHYLDBB-UHFFFAOYSA-M	InChI=1S/C26H27F3N2O9S/c1-25(2)13-15(14-41(36,37)38)16-10-17-18(26(27,28)29)11-24(35)39-20(17)12-19(16)30(25)9-5-3-4-6-23(34)40-31-21(32)7-8-22(31)33/h10-13H,3-9,14H2,1-2H3,(H,36,37,38)/p-1		chebi:33554		formula	C26H26F3N2O9S
chebi:131751				5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine		C19H22N4O3	HWJPWWYTGBZDEG-UHFFFAOYSA-N	5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine	354.404	C=1(C(=CN=C(N1)N)CC=2C=3C=CC(OC3C(=C(C2)OC)OC)C4CC4)N	InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)				formula	C19H22N4O3
chebi:27847		chebi:1562	chebi:20089	chebi:43609		3-iodo-L-tyrosine		3-Iodo-L-tyrosine	MIT	N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O	InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1	3-IODO-TYROSINE	UQTZMGFTRHFAAM-ZETCQYMHSA-N	307.08510	C9H10INO3	(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid	3-iodo-L-tyrosine		chebi:25400	chebi:83822		wikipedia	3-Iodotyrosine;	;pdbechem	IYR;	;kegg	C02515;	;formula	C9H10INO3;	;beilstein	2941266;	;metacyc	CPD-12288;	;pmid	12585904	19278648	15206581	21290538	8812261;	;cas	70-78-0;	;hmdb	HMDB00021;	;gmelin	2110934;	;drugbank	DB01758;	;reaxys	2941266
chebi:86712				lignin cw compound-2016		InChI=1S/C38H42O13/c1-8-46-37(42)18-13-28-12-16-32(34(21-28)44-6)51-38(29-14-17-30(49-26(4)41)35(22-29)45-7)36(23-48-25(3)40)50-31-15-11-27(20-33(31)43-5)10-9-19-47-24(2)39/h9-18,20-22,36,38H,8,19,23H2,1-7H3/b10-9+,18-13+/t36-,38+/m0/s1	CCOC(\\C=C\\C=1C=CC(=C(C1)OC)O[C@H](C=2C=CC(=C(C2)OC)OC(C)=O)[C@H](COC(C)=O)OC=3C=CC(\\C=C\\COC(C)=O)=CC3OC)=O	706.262541404	C38H42O13	MGCYUTUVGXAJRQ-DVYZYVGUSA-N				formula	C38H42O13
chebi:62783				beta-D-Xylp-(1->4)-beta-D-Xylp-(1->4)-D-Xylp		xylotriose	beta-D-Xyl-(1->4)-beta-D-Xyl-(1->4)-D-Xyl	C15H26O13	beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-D-xylopyranose	O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3COC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	JCSJTDYCNQHPRJ-FDVJSPBESA-N	Xylosaccharide	(Xyl)3	414.35910	InChI=1S/C15H26O13/c16-4-1-25-14(11(21)7(4)17)28-6-3-26-15(12(22)9(6)19)27-5-2-24-13(23)10(20)8(5)18/h4-23H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13?,14+,15+/m1/s1	beta-D-xylosyl-(1->4)-beta-D-xylosyl-(1->4)-D-xylose				kegg	G00279;	;reaxys	1298371;	;formula	C15H26O13
chebi:70944				N-(2-hydroxyhexacosadienoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C48H93N2O7P		chebi:70775		formula	C48H93N2O7P
chebi:83041				10-undecenoate		undec-10-enoate	(11:1n1)	C11H19O2	FRPZMMHWLSIFAZ-UHFFFAOYSA-M	[O-]C(=O)CCCCCCCCC=C	183.26790	InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)/p-1		chebi:83042		formula	C11H19O2
chebi:119971				4-[bis(2-methoxyethyl)sulfamoyl]-N-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzamide		InChI=1S/C17H24N4O7S/c1-25-10-8-21(9-11-26-2)29(23,24)14-6-4-13(5-7-14)16(22)18-17-20-19-15(28-17)12-27-3/h4-7H,8-12H2,1-3H3,(H,18,20,22)	428.462	COCCN(CCOC)S(=O)(=O)C1=CC=C(C=C1)C(=O)NC2=NN=C(O2)COC	C17H24N4O7S	ZJVDIRBVFGOAPS-UHFFFAOYSA-N		chebi:35358		lincs	LSM-31414;	;formula	C17H24N4O7S
chebi:95111				LSM-6375		AZAZKLKDEOMJBJ-MQGSOIAOSA-N	C22H33NO3	InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12?,13?,14-,15?,16?,17-,18-,19+,20-,21-,22?/m0/s1	359.503	CCN1C[C@@]2(CC[C@@H](C34[C@@H]1C(CC23)[C@]56C4C[C@@H](C(C5)C(=C)[C@H]6O)O)O)C				lincs	LSM-6375;	;formula	C22H33NO3
chebi:91677				4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]butanoic acid		427.362	InChI=1S/C22H28Cl2O4/c1-2-3-10-22(15-7-4-5-8-15)13-14-12-16(28-11-6-9-17(25)26)19(23)20(24)18(14)21(22)27/h12,15H,2-11,13H2,1H3,(H,25,26)	C22H28Cl2O4	CCCCC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCCCC(=O)O)C3CCCC3	KHKGTPJPBOQECW-UHFFFAOYSA-N		chebi:24789		lincs	LSM-1517;	;formula	C22H28Cl2O4
chebi:75258				penimepicycline		Hydrocycline	Penetracyne	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C(O)=O.[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCN1CCN(CCO)CC1)=C(O)[C@H]2N(C)C	penimepicyclinum	penimepicycline	937.02300	pipacycline-penicillin V	C29H38N4O9.C16H18N2O5S	InChI=1S/C29H38N4O9.C16H18N2O5S/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34;1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h4-6,16-17,22,34-35,37-38,41-42H,7-14H2,1-3H3,(H,30,40);3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t16-,17-,22-,28+,29-;11-,12+,14-/m01/s1	pipacycline/penicillin V	Penimepiciclina	penimepiciclina	Mepicycline penicillinate	MEGKRPMNPGTIIG-VNYBMUHKSA-N	C45H56N6O14S				kegg	D07233;	;formula	C29H38N4O9.C16H18N2O5S	C45H56N6O14S;	;cas	4599-60-4;	;patent	GB891004	EA012203	GB897826	US5637579;	;pmid	4998479	13960511	13943999	4389008	4998480	13959587	4968499	13941890	13963497	4965771	4977334	4954763	4977347	13878321	13967599	14280185	4977340	4977335	4967914	13972105;	;reaxys	4921287
chebi:129109				N-[[(3R,9R,10S)-16-(benzenesulfonamido)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		QYHFPUZBYVVXLB-OODISRMCSA-N	671.770	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	C32H44F3N3O7S	InChI=1S/C32H44F3N3O7S/c1-22-19-38(23(2)21-39)31(41)27-18-25(36-46(42,43)26-11-6-5-7-12-26)13-14-28(27)45-24(3)10-8-9-17-44-29(22)20-37(4)30(40)15-16-32(33,34)35/h5-7,11-14,18,22-24,29,36,39H,8-10,15-17,19-21H2,1-4H3/t22-,23-,24+,29-/m0/s1		chebi:24995		lincs	LSM-40660;	;formula	C32H44F3N3O7S
chebi:46843				4-carboxypyridine-2-carboxylate		InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1	C7H4NO4	OC(=O)c1ccnc(c1)C([O-])=O	166.11100	MJIVRKPEXXHNJT-UHFFFAOYSA-M	4-carboxypyridine-2-carboxylate		chebi:46841		formula	C7H4NO4
chebi:11515		chebi:59547		2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate		2-amino-5-formylamino-6-hydroxy-4-(5-phosphoribosylamino)-pyrimidine	N-[2-amino-5-(formylamino)-6-oxo-1,6-dihydropyrimidin-4-yl]-5-O-phosphono-beta-D-ribofuranosylamine	InChI=1S/C10H16N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H2,20,21,22)(H4,11,13,14,15,19)/t3-,5-,6-,9-/m1/s1	VKMYTDDVUBGBDH-UUOKFMHZSA-N	2-amino-5-formylamino-6-ribosylamino-4(3H)-pyrimidinone 5'-monophosphate	1-deoxy-1-[(2-amino-5-formamido-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-beta-D-ribofuranose 5-(dihydrogen phosphate)	[H]C(=O)Nc1c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)nc(N)[nH]c1=O	2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-monophosphate	381.23590	2-amino-5-formylamino-6-(5-phosphoribosylamino)pyrimidin-4(3H)-one	2-amino-5-formylamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-phosphate	C10H16N5O9P	2-amino-5-formylamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate	2-amino-5-formylamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-monophosphate		chebi:38339		kegg	C15563;	;pmid	19309161;	;formula	C10H16N5O9P	381.23590
chebi:19950				3-O-methylgallate		COc1cc(cc(O)c1O)C([O-])=O	4,5-Dihydroxy-m-anisate	3-O-methylgallate	183.13818	KWCCUYSXAYTNKA-UHFFFAOYSA-M	InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)/p-1	3,4-dihydroxy-5-methoxybenzoate	C8H7O5		chebi:22718		formula	C8H7O5
chebi:105270				N-[3-[oxo-(3-pyridinylmethylamino)methyl]phenyl]-2-furancarboxamide		SWTACZUZGJOFPF-UHFFFAOYSA-N	321.331	C18H15N3O3	InChI=1S/C18H15N3O3/c22-17(20-12-13-4-2-8-19-11-13)14-5-1-6-15(10-14)21-18(23)16-7-3-9-24-16/h1-11H,12H2,(H,20,22)(H,21,23)	C1=CC(=CC(=C1)NC(=O)C2=CC=CO2)C(=O)NCC3=CN=CC=C3				lincs	LSM-16633;	;formula	C18H15N3O3
chebi:67910				3beta-[(alpha-L-arabinopyranosyl)oxy]-20beta-hydroxyursan-28-oic acid delta-lactone		(3beta)-28-oxo-20,28-epoxyurs-12-en-3-yl alpha-L-arabinopyranoside	JSXCGBWUPLORSN-QJURAASRSA-N	C35H54O7	586.79910	C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]22CC[C@]1(C)OC2=O	InChI=1S/C35H54O7/c1-19-25-20-8-9-23-31(4)12-11-24(41-28-27(38)26(37)21(36)18-40-28)30(2,3)22(31)10-13-33(23,6)32(20,5)14-16-35(25)17-15-34(19,7)42-29(35)39/h8,19,21-28,36-38H,9-18H2,1-7H3/t19-,21+,22+,23-,24+,25+,26+,27-,28+,31+,32-,33-,34+,35-/m1/s1		chebi:18946	chebi:37668	chebi:37782		pmid	21384845;	;formula	C35H54O7
chebi:111961				N-[(4R,7S,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		KQGPOQXVBLOFLH-YRNRMSPPSA-N	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)COC)C	InChI=1S/C22H35N3O7S/c1-7-33(28,29)23-17-8-9-19-18(10-17)22(27)24(4)12-20(31-6)15(2)11-25(16(3)13-32-19)21(26)14-30-5/h8-10,15-16,20,23H,7,11-14H2,1-6H3/t15-,16+,20-/m0/s1	485.596	C22H35N3O7S		chebi:24995		lincs	LSM-23374;	;formula	C22H35N3O7S
chebi:71056				15-methylhexadecasphing-4-enine-1-phosphocholine		15-methylhexadecasphingosine-1-phosphocholine	InChI=1S/C22H47N2O5P/c1-20(2)15-13-11-9-7-6-8-10-12-14-16-22(25)21(23)19-29-30(26,27)28-18-17-24(3,4)5/h14,16,20-22,25H,6-13,15,17-19,23H2,1-5H3/b16-14+/t21-,22+/m0/s1	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)COP([O-])(=O)OCC[N+](C)(C)C	450.59270	IKLLJLKSBDTNCU-DSKXTJLJSA-N	C22H47N2O5P	(2S,3R,4E)-2-amino-3-hydroxy-15-methylhexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate		chebi:35786	chebi:36700		formula	C22H47N2O5P
chebi:62194				(S)-carnitinyl-CoA betaine		(S)-carnitinyl-CoA inner salt	InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/t16-,17+,21+,22+,23-,27+/m0/s1	910.71800	C28H49N8O18P3S	BBRISSLDTUHWKG-ZORKKWTOSA-N	D-carnitinyl-CoA inner salt	D-carnitinyl-CoA betaine	CC(C)(COP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[N+](C)(C)C		chebi:20060		formula	C28H49N8O18P3S
chebi:41171				(4-benzylpiperidin-1-yl)-(5-amidinomethyl-3aH-indol-2-yl)methanone		InChI=1S/C22H24N4O/c23-21(24)17-6-7-19-18(13-17)14-20(25-19)22(27)26-10-8-16(9-11-26)12-15-4-2-1-3-5-15/h1-7,13-14,16,18H,8-12H2,(H3,23,24)/p+1/t18-/m1/s1	361.46026	(4-BENZYL-PIPERIDIN-1-YL)-(5-AMIDINOMETHYL-3AH-INDOL-2-YL-METHANONE	[H]N([H])C(=[N+]([H])[H])C1=C([H])[C@]2([H])C([H])=C(N=C2C([H])=C1[H])C(=O)N1C([H])([H])C([H])([H])C([H])(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H]	KVXKNKYHJPTYNK-GOSISDBHSA-O		chebi:46921		pdbechem	BPP;	;formula	
chebi:81256				isodeoxycholic acid		C1CC[C@@]2([C@](C1)([C@@]3([C@@]([C@@H](C2)O)([C@]4([C@]([C@H](C3)O)([C@](CC4)([C@H](C)CCC(O)=O)[H])C)[H])[H])[H])C)[H]	7a,12a-Dihydroxy-5b-Cholan-24-oate	7a,12a-Dihydroxy-5b-cholanic acid	7alpha,12alpha-Dihydroxycholanoic acid	7alpha,12alpha-Dihydroxy-5beta-cholanic acid	7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid	7a,12a-Dihydroxy-5b-cholanoate	Isodeoxycholic acid	3-Deoxycholic acid	InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1	392.573	ZHCAAZIHTDCFJX-QLEQUTGBSA-N	7alpha,12alpha-Dihydroxy-5beta-cholan-24-oate	7a,12a-Dihydroxycholanoate	7a,12a-Dihydroxy-5b-Cholan-24-oic acid	C24H40O4	7a,12a-Dihydroxy-5b-cholanoic acid	7a,12a-Dihydroxycholanoic acid	(4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid				cas	566-17-6;	;kegg	C17661;	;hmdb	HMDB02536;	;pmid	12576301	11316487	16037564	24284963	3667743	11907135;	;formula	C24H40O4
chebi:74514				6-aminonicotinamide		NC(=O)c1ccc(N)nc1	C6H7N3O	SR 4388	2-amino-5-carbamoylpyridine	137.13930	6-Aminonikotinsaeureamid	6-AN	InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)	6-ANA	ZLWYEPMDOUQDBW-UHFFFAOYSA-N	6-aminonicotinamide	6-amino-3-pyridinecarboxamide	6-aminonicotinic acid amide		chebi:29347		cas	329-89-5;	;metacyc	CPD-9571;	;reaxys	116042;	;formula	C6H7N3O;	;pmid	6445393	3156443	9516960	145497	125068	6236288	152349	2948367	155198
chebi:74503				Ins-1-P-Cer-A(1-)		O[C@H](C[*])[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C[*]	C12H21NO11PR2		chebi:64916		formula	C12H21NO11PR2
chebi:105809				2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]thio]acetic acid methyl ester		DNANXWGYBGVEIX-UHFFFAOYSA-N	InChI=1S/C15H13N3O2S/c1-20-13(19)9-21-15-10(5-4-8-16-15)14-17-11-6-2-3-7-12(11)18-14/h2-8H,9H2,1H3,(H,17,18)	299.349	C15H13N3O2S	COC(=O)CSC1=C(C=CC=N1)C2=NC3=CC=CC=C3N2				lincs	LSM-17170;	;formula	C15H13N3O2S
chebi:67129				phenetole		phenoxyethane	ethyl phenyl ether	ethoxybenzene	phenetol	InChI=1S/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3	122.16440	CCOc1ccccc1	C8H10O	DLRJIFUOBPOJNS-UHFFFAOYSA-N		chebi:35618		wikipedia	Ethyl phenyl ether;	;pmcid	PMC3262969;	;formula	C8H10O;	;cas	103-73-1;	;patent	WO2008048053;	;pmid	19486985	19375147	20172527	22005295	22418686	18783815	19783255;	;reaxys	636270
chebi:103855				4-(2-aminopropyl)phenol		CC(CC1=CC=C(C=C1)O)N	InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3	C9H13NO	151.206	GIKNHHRFLCDOEU-UHFFFAOYSA-N				lincs	LSM-15206;	;formula	C9H13NO
chebi:81507				1,2,3,7,8-Pentachlorodibenzofuran		PCDF 94	SBMIVUVRFPGOEB-UHFFFAOYSA-N	340.41700	Clc1cc2oc3cc(Cl)c(Cl)c(Cl)c3c2cc1Cl	InChI=1S/C12H3Cl5O/c13-5-1-4-8(2-6(5)14)18-9-3-7(15)11(16)12(17)10(4)9/h1-3H	C12H3Cl5O	1,2,3,7,8-PeCDF				cas	57117-41-6;	;kegg	C18105;	;formula	C12H3Cl5O
chebi:123616				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxanyl]-2-pyrazinecarboxamide		434.511	InChI=1S/C20H26N4O5S/c1-14-2-5-16(6-3-14)30(27,28)23-9-8-15-4-7-17(19(13-25)29-15)24-20(26)18-12-21-10-11-22-18/h2-3,5-6,10-12,15,17,19,23,25H,4,7-9,13H2,1H3,(H,24,26)/t15-,17+,19+/m1/s1	C20H26N4O5S	DDPFGBWVBZCTOM-AYBZRNKSSA-N	CC1=CC=C(C=C1)S(=O)(=O)NCC[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=NC=CN=C3				lincs	LSM-35058;	;formula	C20H26N4O5S
chebi:57729				3alpha-hydroxyglycyrrhetinate		C30H45O4	3alpha-hydroxyglycyrrhetinate anion	[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O	MPDGHEJMBKOTSU-GBWCSKBLSA-M	3alpha-hydroxy-11-oxoolean-12-en-30-oate	InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,22+,23+,26+,27-,28-,29+,30+/m0/s1	469.67590		chebi:35976		formula	C30H45O4
chebi:65683				(2S)-6-(gamma,gamma-dimethylallyl)-3',4'-dimethoxy-6'',6''-dimethylpyran[2'',3'':7,8]flavanone		KJBZFWLVOZNDBN-QHCPKHFHSA-N	C27H30O5	InChI=1S/C27H30O5/c1-16(2)7-8-18-13-20-21(28)15-23(17-9-10-22(29-5)24(14-17)30-6)31-26(20)19-11-12-27(3,4)32-25(18)19/h7,9-14,23H,8,15H2,1-6H3/t23-/m0/s1	COc1ccc(cc1OC)[C@@H]1CC(=O)c2cc(CC=C(C)C)c3OC(C)(C)C=Cc3c2O1	434.52410	(2S)-2-(3,4-dimethoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one		chebi:38743	chebi:74632		reaxys	8288982;	;formula	C27H30O5;	;pmid	10075742
chebi:30612		chebi:20980	chebi:12953	chebi:42731		D-glucarate(2-)		(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate	DSLZVSRJTYRBFB-LLEIAEIESA-L	O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O	C6H8O8	InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1	208.12292	D-glucarate	D-GLUCARATE		chebi:30613		beilstein	3909239;	;pdbechem	GKR;	;kegg	C00818;	;gmelin	407929;	;formula	C6H8O8
chebi:55410				anthocyanidin 3-O-(6-O-malonyl-beta-D-glucoside)		O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@@H]1O	C24H21O13R2	Anthocyanidin 3-O-(6-O-malonyl-beta-D-glucoside)		chebi:22569		kegg	C15540;	;formula	C24H21O13R2
chebi:132300				cyantraniliprole		DVBUIBGJRQBEDP-UHFFFAOYSA-N	Zyrox	473.711	C19H14BrClN6O2	InChI=1S/C19H14BrClN6O2/c1-10-6-11(9-22)7-12(18(28)23-2)16(10)25-19(29)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8H,1-2H3,(H,23,28)(H,25,29)	3-bromo-1-(3-chloro-2-pyridyl)-4'-cyano-2'-methyl-6'-(methylcarbamoyl)pyrazole-5-carboxanilide	3-bromo-1-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-1H-pyrazole-5-carboxamide	3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[(methylamino)carbonyl]phenyl]-1H-pyrazole-5-carboxamide	N=1N(C(=CC1Br)C(=O)NC2=C(C=C(C=C2C)C#N)C(=O)NC)C=3N=CC=CC3Cl		chebi:18379	chebi:37622		cas	736994-63-1;	;pesticides	cyantraniliprole;	;pmid	24976618	26113508	27145579	27247299	24771486	26470150	24700426	27249654	25822158	25138719	26470209	25138907	26340224	26921229	23800585	26610575	24000775	27146435	26118543	27122494	24772533;	;formula	C19H14BrClN6O2;	;reaxys	11325110
chebi:29568				mycinose		192.20964	6-Deoxy-2,3-di-O-methyl-D-allo-hexose	InChI=1S/C8H16O5/c1-5(10)7(11)8(13-3)6(4-9)12-2/h4-8,10-11H,1-3H3/t5-,6+,7-,8+/m1/s1	[H][C@](C)(O)[C@@]([H])(O)[C@@]([H])(OC)[C@@]([H])(OC)C=O	QGQQTJFIYNGSEU-CWKFCGSDSA-N	D-Mycinose	6-deoxy-2,3-di-O-methyl-D-allose	C8H16O5				kegg	C11913;	;formula	C8H16O5
chebi:102760				N-[(1R,3S,4aR,9aS)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		468.518	InChI=1S/C26H29FN2O5/c27-17-6-1-3-15(9-17)13-28-24(31)12-19-11-21-20-10-18(29-26(32)16-4-2-5-16)7-8-22(20)34-25(21)23(14-30)33-19/h1,3,6-10,16,19,21,23,25,30H,2,4-5,11-14H2,(H,28,31)(H,29,32)/t19-,21+,23+,25-/m0/s1	OPNBGVGHIKRRPP-VUHNXCBZSA-N	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC(=CC=C5)F	C26H29FN2O5				lincs	LSM-14106;	;formula	C26H29FN2O5
chebi:123016				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		523.529	QUIMTGQEYLWUJB-DVUKNSKVSA-N	InChI=1S/C28H27F2N3O5/c29-18-1-3-23(30)17(10-18)14-32-26(35)13-20-12-22-21-11-19(33-27(36)9-16-5-7-31-8-6-16)2-4-24(21)38-28(22)25(15-34)37-20/h1-8,10-11,20,22,25,28,34H,9,12-15H2,(H,32,35)(H,33,36)/t20-,22-,25-,28+/m0/s1	C28H27F2N3O5	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCC5=C(C=CC(=C5)F)F				lincs	LSM-34459;	;formula	C28H27F2N3O5
chebi:37117				thallium monochloride		239.83600	thallous chloride	ClTl	Cl[Tl]	thallium monochloride	[TlCl]	InChI=1S/ClH.Tl/h1H;/q;+1/p-1	thallium(I) chloride	thallium(1+) chloride	Thallous chloride	GBECUEIQVRDUKB-UHFFFAOYSA-M	chloridothallium	thallium chloride	TlCl				cas	7791-12-0;	;kegg	C15226;	;gmelin	25486	13669;	;formula	ClTl
chebi:66415				muqubilone		424.57080	UCWHHFGTUDDROG-DNKDVBPTSA-N	[H][C@]1(CC[C@](C)(CC\\C=C(/C)CCC(=O)C(C)(C)CCCC(C)=O)OO1)[C@@H](C)C(O)=O	C24H40O6	InChI=1S/C24H40O6/c1-17(11-12-21(26)23(4,5)14-8-10-18(2)25)9-7-15-24(6)16-13-20(29-30-24)19(3)22(27)28/h9,19-20H,7-8,10-16H2,1-6H3,(H,27,28)/b17-9+/t19-,20+,24+/m1/s1		chebi:51867	chebi:26872	chebi:25702	chebi:35951		pmid	11325240;	;formula	C24H40O6
chebi:4391				demecarium bromide		InChI=1S/C32H52N4O4.2BrH/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8;;/h17-22,25-26H,9-16,23-24H2,1-8H3;2*1H/q+2;;/p-2	(m-hydroxyphenyl)trimethylammonium bromide decamethylenebis(methylcarbamate)	N,N'-bis(3-trimethylammoniumphenoxycarbonyl)-N,N'-dimethyldecamethylenediamine dibromide	C32H52Br2N4O4	decamethylenebis(N-methylcarbamic acid m-dimethylaminophenyl ester) bromomethylate	3,3'-{decane-1,10-diylbis[(methylcarbamoyl)oxy]}bis(N,N,N-trimethylanilinium) dibromide	716.58800	demecarii bromidum	[Br-].[Br-].CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc1cccc(c1)[N+](C)(C)C	decamethylenebis(m-dimethylaminophenyl-N-methylcarbamate)dimethobromide	demecarium bromide	YHKBUDZECQDYBR-UHFFFAOYSA-L	bromuro de demecario	bromure de demecarium		chebi:23003		wikipedia	Demecarium_Bromide;	;beilstein	3880925;	;kegg	D00667;	;formula	C32H52Br2N4O4;	;cas	56-94-0;	;drugbank	DB00944
chebi:28670		chebi:25499	chebi:44294	chebi:7511		neopterin		[S-(R,S)]-2-amino-6-(1,2,3-trihydroxypropyl)-1H-pteridin-4-on	D-erythro-Neopterin	D-erythro-neopterin	6-D-erythro-neopterin	BMQYVXCPAOLZOK-INEUFUBQSA-N	NEOPTERIN	[S-(R*,S*)]-2-amino-6-(1,2,3-trihydroxypropyl)-1H-pteridin-4-one	6-(D-erythro-1,2,3-trihydroxypropyl)pterin	[S-(R,S)]-2-amino-6-(1,2,3-trihydroxypropyl)-1H-pteridin-4-one	InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6-/m1/s1	D-Neopterin	C9H11N5O4	[S-(R*,S*)]-2-Amino-6-(1,2,3-trihydroxypropyl)-1H-pteridin-4-on	neopterin	[S-(R,S)]-2-amino-6-(1,2,3-trihydroxypropyl)-1H-pteridine-4-one	2-amino-6-(1,2,3-trihydroxypropyl)-3,4-dihydropteridin-4-one	D-neopterin	Neopterin	[S-(R*,S*)]-2-amino-6-(1,2,3-trihydroxypropyl)-1H-pteridine-4-one	6-D-erythro-Neopterin	2-amino-6-[(1R,2R)-1,2,3-trihydroxypropyl]pteridin-4(3H)-one	253.21494	6-(D-erythro-1,2,3-Trihydroxypropyl)pterin	Neopterine	[H]OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])c1nc2c(nc1[H])nc(N([H])[H])n([H])c2=O				wikipedia	Neopterin;	;pdbechem	NEO;	;kegg	C05926;	;hmdb	HMDB00845;	;formula	C9H11N5O4	253.21494;	;cas	2009-64-5;	;pmid	1565552	7855550	16012455	9550574	14531816	14621776	1430106	8228365	3326735	6602425	12498998	12409735	3940654	8583213	3698305	7707089	1282321	9163857	2117813	12689700	16099770
chebi:111755				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		InChI=1S/C30H35N3O7S/c1-20-15-33(21(2)18-34)30(35)25-14-23(31-41(36,37)24-7-5-4-6-8-24)10-12-26(25)40-29(20)17-32(3)16-22-9-11-27-28(13-22)39-19-38-27/h4-14,20-21,29,31,34H,15-19H2,1-3H3/t20-,21+,29-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	YPROYXXRHQGNKF-FONBTEPMSA-N	C30H35N3O7S	581.682		chebi:35358		lincs	LSM-23169;	;formula	C30H35N3O7S
chebi:84081				beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-alpha-Kdo-(2->6)-(de-O-acylated lipid A)		InChI=1S/C134H250N5O63P5/c1-8-14-20-26-32-38-39-45-51-57-63-69-102(155)184-90(67-61-55-49-43-36-30-24-18-12-5)77-104(157)190-122-107(139-100(153)76-89(66-60-54-48-42-35-29-23-17-11-4)183-101(154)68-62-56-50-44-37-31-25-19-13-6)127(179-84-97-110(160)121(189-103(156)75-88(147)65-59-53-47-41-34-28-22-16-10-3)106(129(187-97)200-207(177,178)202-205(173,174)182-73-71-136)138-99(152)74-87(146)64-58-52-46-40-33-27-21-15-9-2)188-98(120(122)198-206(175,176)201-203(168,169)170)85-180-134(133(166)167)78-91(148)117(119(197-134)94(151)81-142)192-131-115(165)123(125(118(193-131)93(150)80-141)195-130-113(163)112(162)109(159)96(83-144)186-130)194-132-126(196-128-105(137-86(7)145)111(161)108(158)95(82-143)185-128)124(199-204(171,172)181-72-70-135)114(164)116(191-132)92(149)79-140/h87-98,105-132,140-144,146-151,158-165H,8-85,135-136H2,1-7H3,(H,137,145)(H,138,152)(H,139,153)(H,166,167)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H2,168,169,170)/t87-,88-,89-,90-,91-,92+,93+,94-,95-,96-,97-,98-,105-,106-,107-,108-,109-,110-,111-,112+,113-,114-,115+,116-,117-,118-,119-,120-,121-,122-,123-,124+,125-,126+,127-,128-,129-,130+,131+,132-,134-/m1/s1	OUNZLQARUOSTJA-FREUHNCJSA-N	beta-D-Glc-(1->4)-[alpha-D-GlcNAc-(1->2)-3-PEA-L-alpha-D-Hep-(1->3)]-L-alpha-D-Hep-(1->5)-alpha-Kdo-(2->6)-(de-O-acylated lipid A)	C134H250N5O63P5	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-(5R)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->5)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-[hydroxy(phosphonooxy)phosphoryl]-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-1-O-[{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-alpha-D-glucopyranose	3094.28330		chebi:25051	chebi:87659		pmid	24013955;	;formula	C134H250N5O63P5
chebi:124670				1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-10-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C31H39N5O5/c1-19(2)32-31(40)35(5)17-27-20(3)16-36(21(4)18-37)29(38)24-13-9-15-26(28(24)41-27)34-30(39)33-25-14-8-11-22-10-6-7-12-23(22)25/h6-15,19-21,27,37H,16-18H2,1-5H3,(H,32,40)(H2,33,34,39)/t20-,21-,27+/m0/s1	561.673	MWRGLXXMTKHKJE-NOMHHCBYSA-N	C31H39N5O5	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO				lincs	LSM-36112;	;formula	C31H39N5O5
chebi:9632				Toonacilin		RRBQYKQIAKFGIS-AMVRVENBSA-N	InChI=1S/C31H38O9/c1-16-25(29(6)11-9-22(34)28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-23-31(16,30)40-23/h9-12,15,20-21,23,25-27H,1,13-14H2,2-8H3/t20-,21-,23+,25+,26-,27-,29-,30+,31+/m0/s1	Toonacilin	554.629	C31H38O9	COC(=O)C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@@H](C[C@H]3O[C@@]23C1=C)c1ccoc1				cas	66610-71-7;	;kegg	C08785;	;knapsack	C00003733;	;formula	C31H38O9
chebi:75048				dabrafenib mesylate		615.66800	InChI=1S/C23H20F3N5O2S2.CH4O3S/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25;1-5(2,3)4/h4-11,31H,1-3H3,(H2,27,28,29);1H3,(H,2,3,4)	CS(O)(=O)=O.CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(s1)-c1ccnc(N)n1	dabrafenib monomesylate	YKGMKSIHIVVYKY-UHFFFAOYSA-N	C24H24F3N5O5S3	GSK 2118436	N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide methanesulfonate	GSK 2118436B	Tafinlar				wikipedia	Dabrafenib;	;kegg	D10104;	;formula	C24H24F3N5O5S3;	;cas	1195768-06-9;	;patent	WO2011047238;	;pmid	23035153	23881668	23102194;	;reaxys	19690182
chebi:80846				Magnocurarine		314.39880	C19H24NO3	COc1cc2CC[N+](C)(C)[C@H](Cc3ccc(O)cc3)c2cc1O	CLWOXNLVWMXBRD-QGZVFWFLSA-O	InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1				cas	6801-40-7;	;kegg	C16991;	;formula	C19H24NO3
chebi:95394				(2R,3R,4S)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(1-oxo-2-pyridin-4-ylethyl)-2-azetidinecarbonitrile		QYAAHEQVWPVPBC-JBRSBNLGSA-N	C25H23N3O3	413.469	InChI=1S/C25H23N3O3/c1-31-21-4-2-3-20(14-21)18-5-7-19(8-6-18)25-22(15-26)28(23(25)16-29)24(30)13-17-9-11-27-12-10-17/h2-12,14,22-23,25,29H,13,16H2,1H3/t22-,23+,25+/m0/s1	COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)CC4=CC=NC=C4)CO				lincs	LSM-6773;	;formula	C25H23N3O3
chebi:114822				(2S,3R,4S)-1-[cyclopentyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		284.354	InChI=1S/C17H20N2O2/c18-10-14-16(12-6-2-1-3-7-12)15(11-20)19(14)17(21)13-8-4-5-9-13/h1-3,6-7,13-16,20H,4-5,8-9,11H2/t14-,15-,16-/m1/s1	RUNWFOIXOHBRTB-BZUAXINKSA-N	C17H20N2O2	C1CCC(C1)C(=O)N2[C@@H]([C@@H]([C@H]2C#N)C3=CC=CC=C3)CO				lincs	LSM-26284;	;formula	C17H20N2O2
chebi:109861				(2R)-2-[(4S,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		IGKRWIJRXULJPM-FVJLSDCUSA-N	C22H27N3O4S	InChI=1S/C22H27N3O4S/c1-16-14-25(17(2)15-26)30(27,28)22-7-6-19(5-4-18-8-10-24-11-9-18)12-20(22)29-21(16)13-23-3/h6-12,16-17,21,23,26H,13-15H2,1-3H3/t16-,17+,21-/m0/s1	429.534	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@H]1CNC)[C@H](C)CO		chebi:35618		lincs	LSM-21289;	;formula	C22H27N3O4S
chebi:90126				N-(p-nitrophenyl)-beta-alaninamide		N-(4-nitrophenyl)-beta-alaninamide	C9H11N3O3	beta-alanine 4-nitroanilide	beta-alanine p-nitroanilide	LZZUPCVEJRPUJX-UHFFFAOYSA-N	NCCC(NC=1C=CC(=CC1)[N+]([O-])=O)=O	209.202	InChI=1S/C9H11N3O3/c10-6-5-9(13)11-7-1-3-8(4-2-7)12(14)15/h1-4H,5-6,10H2,(H,11,13)		chebi:29347		reaxys	4686004;	;formula	C9H11N3O3
chebi:34887				nickel dichloride		Nickel(II) chloride	nickel dichloride	nickel(II) chloride	[NiCl2]	Cl2Ni	nickel(2+) chloride	Cl[Ni]Cl	InChI=1S/2ClH.Ni/h2*1H;/q;;+2/p-2	Nickel chloride	nickelous chloride	129.59880	QMMRZOWCJAIUJA-UHFFFAOYSA-L	NiCl2				wikipedia	Nickel_dichloride;	;kegg	C14711;	;formula	Cl2Ni;	;cas	7718-54-9;	;pmid	11739495	21928331	23702803	12603851	23179351	23735035	7671317	23622879;	;reaxys	3902827	8128171
chebi:75918				sodium (2-amino-3-benzoylphenyl)acetate		[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccccc1	277.25040	C15H12NNaO3	InChI=1S/C15H13NO3.Na/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10;/h1-8H,9,16H2,(H,17,18);/q;+1/p-1	sodium (2-amino-3-benzoylphenyl)acetate	MJAQSCHBMPGJES-UHFFFAOYSA-M				cas	61941-56-8;	;reaxys	4283561;	;formula	C15H12NNaO3
chebi:76825				cellobionate		C12H21O12	beta-D-glucopyranosyl-(1->4)-D-gluconate	InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/p-1/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1	beta-D-glucosyl-(1->4)-D-gluconate	4-O-beta-D-glucosyl-D-gluconate	4-O-beta-D-glucopyranosyl-D-gluconate	JYTUSYBCFIZPBE-ZNLUKOTNSA-M	357.28850	OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C([O-])=O		chebi:33721		pmid	24055472;	;formula	C12H21O12
chebi:47798				xi-progoitrin(1-)		1-S-[(1Z)-3-hydroxy-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose	2-hydroxy-3-butenyl glucosinolate	InChI=1S/C11H19NO9S2/c1-2-5(14)3-7(12-23(18,19)20)22-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/b12-7-/t5?,6-,8-,9+,10-,11+/m1/s1	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\S([O-])(=O)=O)/CC(C=C)O	LHAVWGNSJBYOAH-KIKSCADISA-M	C11H18NO9S2	372.395		chebi:62663		formula	C11H18NO9S2
chebi:38402				(S)-laballenic acid		(5S)-octadeca-5,6-dienoic acid	C18H32O2	(+)-laballenic acid	[H]C(CCCC(O)=O)=C=CCCCCCCCCCCC	YXJXBVWHSBEPDQ-CYBMUJFWSA-N	280.44548	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14H,2-11,15-17H2,1H3,(H,19,20)/t13-/m1/s1		chebi:24993		formula	C18H32O2
chebi:70071				Isorhynchophylline		InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1	C22H28N2O4	methyl(E)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate	[H][C@@]1(C[C@]2([H])N(CC[C@@]22C(=O)Nc3ccccc23)C[C@@H]1CC)C(=C/OC)\\C(=O)OC	DAXYUDFNWXHGBE-VKCGGMIFSA-N	384.46870				cas	6859-01-4;	;kegg	C16980;	;pmid	21070010;	;formula	C22H28N2O4
chebi:123737				N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		596.759	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	DXYWKCBATINIRK-SODQHWRNSA-N	C33H48N4O6	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24+,25-,30-/m0/s1		chebi:24995		lincs	LSM-35179;	;formula	C33H48N4O6
chebi:82275				Benzoyl chloride		PASDCCFISLVPSO-UHFFFAOYSA-N	C7H5ClO	140.56700	ClC(=O)c1ccccc1	InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H		chebi:22723		cas	98-88-4;	;kegg	C19168;	;formula	C7H5ClO
chebi:52442				1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside		C14H25NO11	MRKTUVZZZRUSQR-JPUVNKLSSA-N	GlcNac-Ins	1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside	1-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol	GlcNAc-(alpha1,1)-1D-Ins	InChI=1S/C14H25NO11/c1-3(17)15-5-7(19)6(18)4(2-16)25-14(5)26-13-11(23)9(21)8(20)10(22)12(13)24/h4-14,16,18-24H,2H2,1H3,(H,15,17)/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-/m1/s1	383.34840	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O		chebi:37449		formula	C14H25NO11
chebi:7462				1-[N(alpha)-(2-naphthylsulfonylglycyl)-4-amidinophenylalanyl]piperidine		alpha-NAPAP		chebi:35358		kegg	C04863;	;formula	
chebi:105950				3-bromo-N-(2-furanylmethyl)benzamide		InChI=1S/C12H10BrNO2/c13-10-4-1-3-9(7-10)12(15)14-8-11-5-2-6-16-11/h1-7H,8H2,(H,14,15)	C1=CC(=CC(=C1)Br)C(=O)NCC2=CC=CO2	IJKKCHLTWZPXIB-UHFFFAOYSA-N	280.117	C12H10BrNO2				lincs	LSM-17311;	;formula	C12H10BrNO2
chebi:105115				N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzamide		InChI=1S/C15H13FN2O3/c16-13-5-1-11(2-6-13)9-10-17-15(19)12-3-7-14(8-4-12)18(20)21/h1-8H,9-10H2,(H,17,19)	GQZVPMBSRUIIJV-UHFFFAOYSA-N	288.274	C15H13FN2O3	C1=CC(=CC=C1CCNC(=O)C2=CC=C(C=C2)[N+](=O)[O-])F				lincs	LSM-16478;	;formula	C15H13FN2O3
chebi:83525				N-desmethylvenlafaxine		Norvenlafaxine	MKAFOJAJJMUXLW-UHFFFAOYSA-N	C16H25NO2	263.37520	CNCC(c1ccc(OC)cc1)C1(O)CCCCC1	1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexanol	InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3		chebi:23480	chebi:25235		cas	149289-30-5;	;pmid	20432045	24306328	25245581;	;formula	C16H25NO2;	;reaxys	4234609
chebi:61410				oxa fatty acid		ether fatty acid	Aetherfettsaeuren	oxa FA	acidos grasos eter	ether FA	oxa fatty acids	ether fatty acids	acides gras ether		chebi:35366		
chebi:61580				beta-D-GlcpNAc-(1->6)-D-GalpNAc		(GalNAc)1 (GlcNAc)1	C16H28N2O11	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-D-galactopyranose	2-acetamido-6-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-D-galactopyranose	beta-D-GlcNAc-(1->6)-D-GalNAc	424.40030	InChI=1S/C16H28N2O11/c1-5(20)17-9-13(24)12(23)8(28-15(9)26)4-27-16-10(18-6(2)21)14(25)11(22)7(3-19)29-16/h7-16,19,22-26H,3-4H2,1-2H3,(H,17,20)(H,18,21)/t7-,8-,9-,10-,11-,12+,13-,14-,15?,16-/m1/s1	ZNYQSCCJIAFAQX-CHCYTSQNSA-N	N-acetyl-beta-D-glucosaminyl-(1->6)-N-acetyl-D-galactosamine	CC(=O)N[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O				kegg	G02165;	;reaxys	7575324;	;formula	C16H28N2O11
chebi:98279				methyl 2-[(2R,4aS,12aR)-8-[(3,5-dimethylphenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate		CC1=CC(=CC(=C1)NC(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@H](CC[C@@H](O4)CC(=O)OC)N(C3=O)C)C	481.542	ANPNCKARMDTJMY-NWSQWKLXSA-N	InChI=1S/C26H31N3O6/c1-15-9-16(2)11-18(10-15)28-26(32)27-17-5-8-22-20(12-17)25(31)29(3)21-7-6-19(13-24(30)33-4)35-23(21)14-34-22/h5,8-12,19,21,23H,6-7,13-14H2,1-4H3,(H2,27,28,32)/t19-,21+,23+/m1/s1	C26H31N3O6				lincs	LSM-9658;	;formula	C26H31N3O6
chebi:44312				beta-muramic acid		C9H17NO7	InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9-/m1/s1	MSFSPUZXLOGKHJ-KTZFPWNASA-N	2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose	MURAMIC ACID	C[C@@H](O[C@@H]1[C@@H](N)[C@H](O)O[C@H](CO)[C@H]1O)C(O)=O	2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose	beta-muramic acid	251.23382		chebi:7027		beilstein	7689750;	;pdbechem	MUR;	;formula	C9H17NO7
chebi:89934				(+)-4-Carene		4,7,7-trimethylbicyclo[4.1.0]hept-2-ene	LGNSZMLHOYDATP-UHFFFAOYSA-N	InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4-5,7-9H,6H2,1-3H3	C1=CC2C(CC1C)C2(C)C	136.234	C10H16				hmdb	HMDB59726;	;pmid	22284503;	;formula	C10H16
chebi:84515				sn-glycero-3-phosphoglycerol(1-)		245.14490	C6H14O8P	InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/p-1/t5-,6?/m1/s1	LLCSXHMJULHSJN-LWOQYNTDSA-M	(2R)-2,3-dihydroxypropyl 2,3-dihydroxypropyl phosphate	sn-glycero-3-phospho-(1'-rac-glycerol)	OCC(O)COP([O-])(=O)OC[C@H](O)CO		chebi:61933		formula	C6H14O8P
chebi:3508				ceftazidime		546.57600	[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\\c1csc(N)n1)C([O-])=O	Ceftazidime anhydrous	CAZ	InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1	ORFOPKXBNMVMKC-DWVKKRMSSA-N	7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate	C22H22N6O7S2	ceftazidimum	(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	ceftazidima	ceftazidime		chebi:23066	chebi:36816		wikipedia	Ceftazidime;	;beilstein	5475149;	;kegg	D07654	C06889;	;formula	C22H22N6O7S2;	;drugbank	DB00438;	;cas	72558-82-8;	;patent	DE2921316	US4258041;	;pmid	2068466	11591698	18611568	15528892	1384868	12120880	15687217	16956383	18926104	24089577	15618675	11815759	2570956	12833570	16501927	16092041	1991925	12767750	15913752	11252323	14961139	12523657	12048030	11605815	11284241	19810175;	;reaxys	5475149
chebi:127329				[(1S)-1'-(3-fluorophenyl)sulfonyl-7-methoxy-2,9-dimethyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		CN1CC2(CCN(CC2)S(=O)(=O)C3=CC=CC(=C3)F)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C	C25H30FN3O4S	487.589	InChI=1S/C25H30FN3O4S/c1-27-16-25(9-11-29(12-10-25)34(31,32)19-6-4-5-17(26)13-19)23-20-8-7-18(33-3)14-21(20)28(2)24(23)22(27)15-30/h4-8,13-14,22,30H,9-12,15-16H2,1-3H3/t22-/m1/s1	KJPRTYBTAUPMGF-JOCHJYFZSA-N				lincs	LSM-38888;	;formula	C25H30FN3O4S
chebi:8608				Pseudopurpurin		OC(=O)c1c(O)c(O)c2C(=O)c3ccccc3C(=O)c2c1O	300.220	InChI=1S/C15H8O7/c16-10-5-3-1-2-4-6(5)11(17)8-7(10)12(18)9(15(21)22)14(20)13(8)19/h1-4,18-20H,(H,21,22)	C15H8O7	OOKBSCGBRWBGFL-UHFFFAOYSA-N	Pseudopurpurin				cas	476-41-5;	;kegg	C10394;	;knapsack	C00002856;	;formula	C15H8O7
chebi:69206				(8R)-3beta,8-dihydroxypolypoda-13E,17E,21-triene		QGERZRKJXVVRQA-NJACTVBXSA-N	444.73270	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C	(2S,6R)-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]decalin-2,6-diol	C30H52O2	InChI=1S/C30H52O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-26-29(7)20-19-27(31)28(5,6)25(29)18-21-30(26,8)32/h12,14,16,25-27,31-32H,9-11,13,15,17-21H2,1-8H3/b23-14+,24-16+/t25-,26+,27-,29-,30+/m0/s1	(2S,4aS,5R,6R,8aR)-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]decahydronaphthalene-2,6-diol				reaxys	6232172;	;formula	C30H52O2;	;pmid	21800858
chebi:100469				2-[(1R,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		MZNDQAVBBCTOIA-DBSKKGOSSA-N	InChI=1S/C26H26FN3O6S/c27-17-3-6-20(7-4-17)37(33,34)30-18-5-8-23-21(10-18)22-11-19(35-24(15-31)26(22)36-23)12-25(32)29-14-16-2-1-9-28-13-16/h1-10,13,19,22,24,26,30-31H,11-12,14-15H2,(H,29,32)/t19-,22-,24-,26+/m1/s1	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CN=CC=C5	527.567	C26H26FN3O6S		chebi:35358		lincs	LSM-11843;	;formula	C26H26FN3O6S
chebi:27943		chebi:24476	chebi:5622		harmalol		CC1=NCCc2c1[nH]c1cc(O)ccc21	RHVPEFQDYMMNSY-UHFFFAOYSA-N	C12H12N2O	Harmidol	Harmolol	InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3	200.23650	Harmalol	1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-7-ol	1-methyl-4,9-dihydro-3H-beta-carbolin-7-ol				cas	525-57-5;	;kegg	C06537;	;reaxys	201180;	;formula	C12H12N2O;	;pmid	25749794	24368411
chebi:132110				sodium syringate		sodium 4-hydroxy-3,5-dimethoxybenzoate	[Na+].C=1C(=CC(=C(O)C1OC)OC)C([O-])=O	PZMRMUOIKLGCDL-UHFFFAOYSA-M	C9H9NaO5	InChI=1S/C9H10O5.Na/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10;/h3-4,10H,1-2H3,(H,11,12);/q;+1/p-1	220.155				wikipedia	Syringic_acid;	;reaxys	6358236;	;formula	C9H9NaO5
chebi:97724				[(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone		InChI=1S/C33H35N5O3S/c1-33(2,3)42(41)38-20-26-16-28(32(40)37-13-11-22-7-4-5-8-25(22)19-37)36-31(30(26)29(38)12-14-39)24-10-6-9-23(15-24)27-17-34-21-35-18-27/h4-10,15-18,21,29,39H,11-14,19-20H2,1-3H3/t29-,42-/m1/s1	C33H35N5O3S	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CN=CN=C4)C(=O)N5CCC6=CC=CC=C6C5	YCXBLOUOQVZMFH-LIIBOVGXSA-N	581.730				lincs	LSM-9103;	;formula	C33H35N5O3S
chebi:70702				1,7-bis(4-hydroxyphenyl)hepta-4E-6E-dien-3-one		QIROPQQWKBMABC-ZPUQHVIOSA-N	294.34440	(4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one	InChI=1S/C19H18O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-6,8-9,11-14,21-22H,7,10H2/b3-1+,4-2+	Oc1ccc(CCC(=O)\\C=C\\C=C\\c2ccc(O)cc2)cc1	C19H18O3		chebi:51689		reaxys	8783234;	;formula	C19H18O3
chebi:36241		chebi:11694	chebi:19878	chebi:14955		3,4-dihydroxybenzoate		153.112	C7H5O4	3,4-Dihydroxybenzoate	YQUVCSBJEUQKSH-UHFFFAOYSA-M	InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/p-1	C(=O)(C1=CC(=C(C=C1)O)O)[O-]	4,5-dihydroxybenzoate	3,4-dihydroxybenzoate		chebi:36084		um-bbd_compid	c0120;	;kegg	C00230;	;formula	C7H5O4;	;drugbank	DB03946;	;metacyc	3-4-DIHYDROXYBENZOATE;	;reaxys	4921766
chebi:31144				8-demethyltetracenomycin C		methyl (6aR,7S,10aR)-3,6a,7,10a,12-pentahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate	458.37170	DFURSAVCHZIKSU-STZQEDGTSA-N	8-demethyltetracenomycin C	COC(=O)c1c(O)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C	InChI=1S/C22H18O11/c1-7-13-8(5-10(23)14(7)20(29)33-3)4-9-15(16(13)25)19(28)21(30)12(24)6-11(32-2)18(27)22(21,31)17(9)26/h4-6,18,23,25,27,30-31H,1-3H3/t18-,21-,22-/m1/s1	C22H18O11		chebi:25248	chebi:51689	chebi:47985		kegg	C12379;	;formula	C22H18O11;	;cas	71135-22-3;	;metacyc	CPD-16642;	;reaxys	8094719;	;pmid	12444703	3460987	18310024
chebi:37918				fluorescein 5-isothiocyanate		fluorescein isothiocyanate isomer 1	Fluorescein-5-isothiocyanat	C21H11NO5S	Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3cc(ccc23)N=C=S)c1	2-(6-Hydroxy-3-oxo-(3H)-xanthen-9-yl)-5-isothiocyanatobenzoic acid	Fluoreszein-5-isothiocyanat	5-isothiocyanatofluorescein	FITC isomer 1	389.38178	InChI=1S/C21H11NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-9,23-24H	MHMNJMPURVTYEJ-UHFFFAOYSA-N	fluorescein-5-isothiocyanate	FITC-I	3',6'-dihydroxy-5-isothiocyanatospiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one	5-FITC	F5ITC	3',6'-dihydroxy-5-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one				cas	3326-32-7;	;formula	C21H11NO5S;	;beilstein	1407295;	;patent	GB2467901;	;pmid	21300019	23667843	19583962	20492570	27373998	21456254	21451573	23426683	22009769	11122447	25515858	25703728	25602940	22718031	19709338	19768221;	;reaxys	1407295
chebi:102755				N-[2-[(2R,5S,6R)-5-[[(4-chloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-(2-pyridinyl)acetamide		InChI=1S/C22H27ClN4O4/c23-15-4-6-16(7-5-15)26-22(30)27-19-9-8-18(31-20(19)14-28)10-12-25-21(29)13-17-3-1-2-11-24-17/h1-7,11,18-20,28H,8-10,12-14H2,(H,25,29)(H2,26,27,30)/t18-,19+,20+/m1/s1	JTIOTWTUDVMQPE-AABGKKOBSA-N	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)CC2=CC=CC=N2)CO)NC(=O)NC3=CC=C(C=C3)Cl	C22H27ClN4O4	446.928				lincs	LSM-14101;	;formula	C22H27ClN4O4
chebi:81691				4-Carboxy-2-hydroxy-6-methoxy-6-oxohexa-2,4-dienoate		COC(=O)\\C=C(C(O)=O)/C=C(/O)C(O)=O	InChI=1S/C8H8O7/c1-15-6(10)3-4(7(11)12)2-5(9)8(13)14/h2-3,9H,1H3,(H,11,12)(H,13,14)/b4-3+,5-2+	C8H8O7	GMSSRLGBUSZBFV-JWVZGZSZSA-N	216.14490				kegg	C18345;	;formula	C8H8O7
chebi:118070				1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]-3-(4-methoxyphenyl)urea		InChI=1S/C23H28N6O4/c1-32-17-7-5-16(6-8-17)25-23(31)26-20-10-9-18(33-22(20)15-30)11-13-29-14-21(27-28-29)19-4-2-3-12-24-19/h2-8,12,14,18,20,22,30H,9-11,13,15H2,1H3,(H2,25,26,31)/t18-,20-,22-/m0/s1	YPLZJHKSEUDEKT-VCOUNFBDSA-N	COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCN3C=C(N=N3)C4=CC=CC=N4	452.507	C23H28N6O4				lincs	LSM-29519;	;formula	C23H28N6O4
chebi:130164				[(1R)-7-methoxy-2-(4-methylphenyl)sulfonyl-1'-(2-thiazolylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		InChI=1S/C28H32N4O4S2/c1-19-3-6-21(7-4-19)38(34,35)32-18-28(9-12-31(13-10-28)16-25-29-11-14-37-25)26-22-8-5-20(36-2)15-23(22)30-27(26)24(32)17-33/h3-8,11,14-15,24,30,33H,9-10,12-13,16-18H2,1-2H3/t24-/m0/s1	HHICFGIPIZLVAV-DEOSSOPVSA-N	552.711	C28H32N4O4S2	CC1=CC=C(C=C1)S(=O)(=O)N2CC3(CCN(CC3)CC4=NC=CS4)C5=C([C@@H]2CO)NC6=C5C=CC(=C6)OC				lincs	LSM-41714;	;formula	C28H32N4O4S2
chebi:97611				N-[(1R,3R,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-4-fluorobenzenesulfonamide		C1CN(CC2=CC=CC=C21)C(=O)C[C@H]3C[C@@H]4[C@H]([C@H](O3)CO)OC5=C4C=C(C=C5)NS(=O)(=O)C6=CC=C(C=C6)F	C29H29FN2O6S	InChI=1S/C29H29FN2O6S/c30-20-5-8-23(9-6-20)39(35,36)31-21-7-10-26-24(13-21)25-14-22(37-27(17-33)29(25)38-26)15-28(34)32-12-11-18-3-1-2-4-19(18)16-32/h1-10,13,22,25,27,29,31,33H,11-12,14-17H2/t22-,25+,27-,29-/m1/s1	552.616	RHYJRBPAXZYDBS-FLMHHTSDSA-N				lincs	LSM-8990;	;formula	C29H29FN2O6S
chebi:125582				LSM-37122		InChI=1S/C23H24FN3O2/c1-26(2)9-4-10-27-22-8-5-16(24)12-19(22)20(23(27)28)11-15-14-25-21-7-6-17(29-3)13-18(15)21/h5-8,11-14,25H,4,9-10H2,1-3H3	CQNOITUXWKRVMB-UHFFFAOYSA-N	393.455	C23H24FN3O2	CN(C)CCCN1C2=C(C=C(C=C2)F)C(=CC3=CNC4=C3C=C(C=C4)OC)C1=O				lincs	LSM-37122;	;formula	C23H24FN3O2
chebi:77527				(6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid		358.55730	VENRYLMOFDSSDJ-WMPRHZDHSA-N	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O	6Z,9Z,12Z,15Z,18Z-tetracosapentaenoic acid	all-cis-tetracosa-6,9,12,15,18-pentaenoic acid	C24H38O2	(6Z,9Z,12Z,15Z,18Z)-tetracosa-6,9,12,15,18-pentaenoic acid	C24:5n-6,9,12,15,18	InChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-23H2,1H3,(H,25,26)/b7-6-,10-9-,13-12-,16-15-,19-18-		chebi:36009	chebi:78862		formula	C24H38O2;	;lipid_maps_instance	LMFA01030820
chebi:116739				1-(2-methyl-6-propan-2-ylphenyl)-5-phenyltetrazole		InChI=1S/C17H18N4/c1-12(2)15-11-7-8-13(3)16(15)21-17(18-19-20-21)14-9-5-4-6-10-14/h4-12H,1-3H3	CC1=C(C(=CC=C1)C(C)C)N2C(=NN=N2)C3=CC=CC=C3	GHLIFTSCRSQYIY-UHFFFAOYSA-N	C17H18N4	278.352				lincs	LSM-28191;	;formula	C17H18N4
chebi:124871				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		VGRSZYTVZUQTAY-ANSQWYIGSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	556.676	InChI=1S/C28H36N4O6S/c1-18-14-32(19(2)17-33)28(35)23-13-21(10-11-25(23)38-26(18)16-31(4)39(5,36)37)29-27(34)12-20-15-30(3)24-9-7-6-8-22(20)24/h6-11,13,15,18-19,26,33H,12,14,16-17H2,1-5H3,(H,29,34)/t18-,19+,26-/m0/s1	C28H36N4O6S				lincs	LSM-36313;	;formula	C28H36N4O6S
chebi:113979				(2S,3R)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	527.655	KSFWKEJSKQZBOG-HTWFIQDWSA-N	C32H37N3O4	InChI=1S/C32H37N3O4/c1-22-18-35(23(2)21-36)32(38)29-16-26(11-10-24(3)37)17-33-31(29)39-30(22)20-34(4)19-25-12-14-28(15-13-25)27-8-6-5-7-9-27/h5-9,12-17,22-24,30,36-37H,18-21H2,1-4H3/t22-,23-,24+,30-/m1/s1				lincs	LSM-25411;	;formula	C32H37N3O4
chebi:31524				droxidopa		(betaR)-beta,3-dihydroxy-L-tyrosine	(2S,3R)-3,4-dihydroxy-phenylserine	InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m0/s1	threo-Dopaserine	L-Dihydroxyphenylserine	L-DOPS	N[C@@H]([C@H](O)c1ccc(O)c(O)c1)C(O)=O	Northera	L-Threodops	QXWYKJLNLSIPIN-JGVFFNPUSA-N	213.18730	(-)-(2S,3R)-2-amino-3-hydroxy-3-(3,4-dihydroxyphenyl)propanoic acid	C9H11NO5	L-threo-dihydroxyphenylserine	Dops	SM 5688	droxidopum	Droxydopa	droxidopa		chebi:18135		wikipedia	Droxidopa;	;kegg	D01277;	;hmdb	HMDB15627;	;formula	C9H11NO5;	;drugbank	DB06262;	;cas	23651-95-8;	;patent	US2012010293	US2008221170	NZ579368	US2013253061	JP2005247828;	;pmid	20207766	24644107	11710796	24729712	21705113	23224983	20220040	24326693	20063034	24883005	22610782	24958960	24224390	24944260	22561478	24517276;	;reaxys	7112431
chebi:61006				mannosyl diphosphorylinositol ceramide		C22H39NO24P2R2	O[C@H]([*])[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O		chebi:60245	chebi:59466		formula	C22H39NO24P2R2
chebi:86526				N-[(13Z)-docosenoyl]-tetradecasphing-4-enine-1-phosphoethanolamine		2-aminoethyl (2S,3R,4E)-2-{[(13Z)-docos-13-enoyl]amino}-3-hydroxytetradec-4-en-1-yl hydrogen phosphate	WCSTVRHVTJCOOO-ZDZUMMNRSA-N	CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(=O)OCCN)NC(=O)CCCCCCCCCCC\\C=C/CCCCCCCC	686.98570	C38H75N2O6P	PE-Cer(d14:1(4E)/22:1(13Z))	InChI=1S/C38H75N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-38(42)40-36(35-46-47(43,44)45-34-33-39)37(41)31-29-27-25-23-12-10-8-6-4-2/h15-16,29,31,36-37,41H,3-14,17-28,30,32-35,39H2,1-2H3,(H,40,42)(H,43,44)/b16-15-,31-29+/t36-,37+/m0/s1	PE-Cer(d14:1/22:1(13Z))		chebi:86525	chebi:83764		formula	C38H75N2O6P;	;lipid_maps_instance	LMSP03020009
chebi:126341				[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-oxanyl)methanone		CQFOTEJANFUFPP-AGILITTLSA-N	424.509	InChI=1S/C25H29FN2O3/c1-27-22-6-5-18(17-3-2-4-19(26)13-17)14-21(22)24-20(23(27)15-29)7-10-28(24)25(30)16-8-11-31-12-9-16/h2-6,13-14,16,20,23-24,29H,7-12,15H2,1H3/t20-,23-,24-/m1/s1	CN1[C@@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CC(=CC=C4)F)C(=O)C5CCOCC5)CO	C25H29FN2O3				lincs	LSM-37907;	;formula	C25H29FN2O3
chebi:5949				Iodopsin		CC(\\C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C/C=[*]	268.437	C20H28R	Iodopsin				kegg	C05917;	;formula	C20H28R
chebi:97515				1-cyclohexyl-3-[(2R,3S,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea		381.467	InChI=1S/C19H31N3O5/c23-13-17-16(21-19(25)20-14-4-2-1-3-5-14)7-6-15(27-17)12-18(24)22-8-10-26-11-9-22/h6-7,14-17,23H,1-5,8-13H2,(H2,20,21,25)/t15-,16-,17-/m0/s1	RNIDAHWWXILMTD-ULQDDVLXSA-N	C1CCC(CC1)NC(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)N3CCOCC3	C19H31N3O5				lincs	LSM-8894;	;formula	C19H31N3O5
chebi:97903				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]pyridine-2-carboxamide		C1C[C@@H]([C@@H](O[C@@H]1CC(=O)N2CCOCC2)CO)NC(=O)C3=CC=CC=N3	C18H25N3O5	InChI=1S/C18H25N3O5/c22-12-16-14(20-18(24)15-3-1-2-6-19-15)5-4-13(26-16)11-17(23)21-7-9-25-10-8-21/h1-3,6,13-14,16,22H,4-5,7-12H2,(H,20,24)/t13-,14-,16-/m0/s1	363.409	QWCXAENNPFGWBU-DZKIICNBSA-N				lincs	LSM-9282;	;formula	C18H25N3O5
chebi:20791				7-hydroxyoxindole-3-acetic acid		7-hydroxyoxyindole-3-acetic acids		chebi:24803		formula	
chebi:4449				desipramine hydrochloride		[H+].[Cl-].CNCCCN1c2ccccc2CCc2ccccc12	Desmethylimipramine chloride	Desipramine HCl	Desimipramine, hydrochloride	302.84140	C18H22N2.HCl	Desmethylimipramine hydrochloride	10,11-Dihydro-5-(3-(methylamino)propyl)-5H-dibenz(b,f)azepine monohydrochloride	Demethylimipramine hydrochloride	C18H23ClN2	InChI=1S/C18H22N2.ClH/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20;/h2-5,7-10,19H,6,11-14H2,1H3;1H	Imipraminedemethyl hydrochloride	XAEWZDYWZHIUCT-UHFFFAOYSA-N	N-(gamma-Methylaminopropyl)iminodibenzyl hydrochloride	3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropan-1-amine hydrochloride	Desipramine monohydrochloride	DMI hydrochloride	Desmethylimipramine monohydrochloride	10,11-Dihydro-5-(3-(methylamino)propyl)-5H-dibenz(b,f)azepine hydrochloride				beilstein	4166006;	;kegg	D00812;	;formula	C18H22N2.HCl	C18H23ClN2;	;cas	58-28-6;	;drugbank	DB01151;	;pmid	24399719
chebi:128809				(6R,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-(1-oxo-2-phenylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		416.513	C26H28N2O3	CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CC4=CC=CC=C4	QLTLHCXYXFRUOC-PPJWLVRDSA-N	InChI=1S/C26H28N2O3/c1-18(2)8-9-19-10-12-21(13-11-19)26-22-15-27(16-25(31)28(22)23(26)17-29)24(30)14-20-6-4-3-5-7-20/h3-7,10-13,18,22-23,26,29H,14-17H2,1-2H3/t22-,23+,26+/m0/s1				lincs	LSM-40361;	;formula	C26H28N2O3
chebi:117244				N-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide		CCC1=NN=C(O1)NC(=O)C2=CC=C(C=C2)S(=O)(=O)N(C)C3=CC=CC=C3	C18H18N4O4S	JYSMMOUAALMTBV-UHFFFAOYSA-N	386.427	InChI=1S/C18H18N4O4S/c1-3-16-20-21-18(26-16)19-17(23)13-9-11-15(12-10-13)27(24,25)22(2)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,19,21,23)		chebi:35358		lincs	LSM-28693;	;formula	C18H18N4O4S
chebi:60101				UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose(2-)		UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose	InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8+,10+,12+,13+,14+,15+,16+/m0/s1	C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O	uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-L-arabino-hexopyranosyl-4-ulose) diphosphate]	UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose dianion	587.32250	XBILTLYIKDPORV-QEEJMIEASA-L	C17H23N3O16P2				formula	C17H23N3O16P2
chebi:126805				N-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		706.722	C35H45Cl2N3O6S	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl	InChI=1S/C35H45Cl2N3O6S/c1-24-20-40(25(2)23-41)35(42)30-19-28(38-47(43,44)29-11-6-5-7-12-29)14-16-33(30)46-26(3)10-8-9-17-45-34(24)22-39(4)21-27-13-15-31(36)32(37)18-27/h5-7,11-16,18-19,24-26,34,38,41H,8-10,17,20-23H2,1-4H3/t24-,25+,26-,34+/m0/s1	RXIJSVCALBVVES-QZCKSCMDSA-N		chebi:24995		lincs	LSM-38368;	;formula	C35H45Cl2N3O6S
chebi:124614				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	C25H32F3N3O5S	543.601	GHSBNWVRWBOOLF-HYFFOGBASA-N	InChI=1S/C25H32F3N3O5S/c1-16-12-31(17(2)15-32)24(33)20-6-5-7-21(29-37(4,34)35)23(20)36-22(16)14-30(3)13-18-8-10-19(11-9-18)25(26,27)28/h5-11,16-17,22,29,32H,12-15H2,1-4H3/t16-,17+,22-/m1/s1		chebi:35358		lincs	LSM-36056;	;formula	C25H32F3N3O5S
chebi:122147				1-[4-(benzenesulfonyl)-1-piperazinyl]-2-[(4-fluorophenyl)thio]ethanone		InChI=1S/C18H19FN2O3S2/c19-15-6-8-16(9-7-15)25-14-18(22)20-10-12-21(13-11-20)26(23,24)17-4-2-1-3-5-17/h1-9H,10-14H2	MOAJUWCZSDEERL-UHFFFAOYSA-N	C18H19FN2O3S2	394.486	C1CN(CCN1C(=O)CSC2=CC=C(C=C2)F)S(=O)(=O)C3=CC=CC=C3		chebi:35358		lincs	LSM-33590;	;formula	C18H19FN2O3S2
chebi:85478				O-hydroxypropionyl-L-carnitine		C10H19NO5	C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O	O-hydroxypropionyl-L-carnitines	233.26156	O-hydroxypropionyl-(R)-carnitine	O-hydroxypropionyl-(R)-carnitines		chebi:75659		formula	C10H19NO5
chebi:30094				diazenium		RAABOESOVLLHRU-UHFFFAOYSA-O	InChI=1S/H2N2/c1-2/h1-2H/p+1	31.03730	H2N=NH(+)	H3N2	N=[NH2+]	diazenium	N2H3+				cas	37369-93-0;	;formula	H3N2
chebi:93553				phenyl-[1-(4-thieno[2,3-d]pyrimidinyl)-4-piperidinyl]methanone		OXCBRRTZSBVNKE-UHFFFAOYSA-N	C18H17N3OS	InChI=1S/C18H17N3OS/c22-16(13-4-2-1-3-5-13)14-6-9-21(10-7-14)17-15-8-11-23-18(15)20-12-19-17/h1-5,8,11-12,14H,6-7,9-10H2	323.414	C1CN(CCC1C(=O)C2=CC=CC=C2)C3=C4C=CSC4=NC=N3		chebi:76224		lincs	LSM-3989;	;formula	C18H17N3OS
chebi:8047				Phaseolotoxin		C[C@H](NC(=O)[C@@H](N)CCCNP(N)(=N)NS(O)(=O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O	C14H33N10O7PS	YHZJJCDLDGYDKK-GUBZILKMSA-N	Phaseolotoxin	516.515	InChI=1S/C14H33N10O7PS/c1-8(11(25)23-10(13(27)28)5-3-6-20-14(16)17)22-12(26)9(15)4-2-7-21-32(18,19)24-33(29,30)31/h8-10H,2-7,15H2,1H3,(H,22,26)(H,23,25)(H,27,28)(H4,16,17,20)(H,29,30,31)(H5,18,19,21,24)/t8-,9-,10-/m0/s1		chebi:16670		cas	62249-77-8;	;kegg	C08440;	;knapsack	C00001520;	;formula	C14H33N10O7PS
chebi:112161				3-(4-methoxyphenyl)-2,5-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidine		329.396	MHMXZDIZADPLOU-UHFFFAOYSA-N	C21H19N3O	InChI=1S/C21H19N3O/c1-14-13-19(16-7-5-4-6-8-16)24-21(22-14)20(15(2)23-24)17-9-11-18(25-3)12-10-17/h4-13H,1-3H3	CC1=NC2=C(C(=NN2C(=C1)C3=CC=CC=C3)C)C4=CC=C(C=C4)OC				lincs	LSM-23573;	;formula	C21H19N3O
chebi:65238				1-acyl-2-alkyl-sn-glycero-3-phosphoserine		C7H12NO9PR2	N[C@@H](COP(O)(=O)OC[C@@H](COC([*])=O)O[*])C(O)=O	2-alkyl-1-acyl-sn-glycero-3-phospho-L-serine	2-alkyl-1-acyl-sn-glycero-3-phosphoserine	1-acyl-2-alkyl-sn-glycero-3-phospho-L-serine		chebi:68521		formula	C7H12NO9PR2
chebi:90472				phosphatidylethanolamine (18:1/22:4)		794.094	phosphatidylethanolamine 18:1/22:4	PE 18:1/22:4	C45H80NO8P	O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O	PE(18:1/22:4)		chebi:16038		formula	C45H80NO8P
chebi:71550				lathosterone		(5alpha)-cholest-7-en-3-one	[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2	5alpha-cholest-7-en-3-one	InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-20,23-25H,6-9,11-17H2,1-5H3/t19-,20+,23-,24+,25+,26+,27-/m1/s1	(5-alpha)-Cholest-7-en-3-one	C27H44O	384.63770	FLRPNSKUGCVRRB-IINKENNYSA-N		chebi:71598		cas	15459-85-5;	;patent	US2007219173;	;reaxys	3217975;	;formula	C27H44O;	;pmid	20178781	16529801
chebi:110008				(2S)-2-[(4R,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C22H27N3O4S/c1-16-14-25(17(2)15-26)30(27,28)22-7-6-19(5-4-18-8-10-24-11-9-18)12-20(22)29-21(16)13-23-3/h6-12,16-17,21,23,26H,13-15H2,1-3H3/t16-,17+,21+/m1/s1	IGKRWIJRXULJPM-WWMYMODYSA-N	C22H27N3O4S	429.534	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@H]1CNC)[C@@H](C)CO		chebi:35618		lincs	LSM-21435;	;formula	C22H27N3O4S
chebi:110506				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		C23H28N2O7S	476.545	QYXXDFPSNSEWLS-YZBYQZESSA-N	COC1=CC=C(C=C1)CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C	InChI=1S/C23H28N2O7S/c1-30-16-6-3-14(4-7-16)12-24-22(27)11-17-10-19-18-9-15(25-33(2,28)29)5-8-20(18)32-23(19)21(13-26)31-17/h3-9,17,19,21,23,25-26H,10-13H2,1-2H3,(H,24,27)/t17-,19-,21+,23+/m1/s1		chebi:35358		lincs	LSM-21953;	;formula	C23H28N2O7S
chebi:61267				5-nitroanthranilate		181.12560	InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)/p-1	5-nitroanthranilate	2-amino-5-nitrobenzoate	RUCHWTKMOWXHLU-UHFFFAOYSA-M	Nc1ccc(cc1C([O-])=O)[N+]([O-])=O	C7H5N2O4		chebi:16567		metacyc	CPD-12695;	;formula	C7H5N2O4;	;pmid	20081004
chebi:79723				1,1-Bis(4-hydroxyphenyl)propane		InChI=1S/C15H16O2/c1-2-15(11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,15-17H,2H2,1H3	228.28630	CCC(c1ccc(O)cc1)c1ccc(O)cc1	YKPAABNCNAGAAJ-UHFFFAOYSA-N	C15H16O2				kegg	C15210;	;formula	C15H16O2
chebi:128789				4-[4-[(6R,7S,8R)-8-(hydroxymethyl)-2-oxo-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile		DEKGAOOYVBFWKT-JTAQYXEDSA-N	389.448	InChI=1S/C23H23N3O3/c1-2-21(28)25-12-19-23(20(14-27)26(19)22(29)13-25)18-9-7-17(8-10-18)16-5-3-15(11-24)4-6-16/h3-10,19-20,23,27H,2,12-14H2,1H3/t19-,20-,23-/m0/s1	CCC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N	C23H23N3O3		chebi:18379		lincs	LSM-40341;	;formula	C23H23N3O3
chebi:99592				N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		InChI=1S/C28H45N5O6S/c1-20-15-33(21(2)18-34)28(35)24-14-23(30(4)5)11-12-25(24)39-22(3)10-8-9-13-38-26(20)16-32(7)40(36,37)27-17-31(6)19-29-27/h11-12,14,17,19-22,26,34H,8-10,13,15-16,18H2,1-7H3/t20-,21+,22+,26-/m0/s1	UJYZNBPSVBHVBP-BOCITWAFSA-N	579.754	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C	C28H45N5O6S		chebi:24995		lincs	LSM-10971;	;formula	C28H45N5O6S
chebi:28161		chebi:46538	chebi:22814	chebi:10412		beta-D-xylose		beta-D-xylopyranose	InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1	150.12990	beta-D-Xylose	O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O	C5H10O5	SRBFZHDQGSBBOR-KKQCNMDGSA-N		chebi:53455		kegg	C02096;	;formula	C5H10O5
chebi:118061				3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		C1COCCN1C(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	C19H23FN2O5	InChI=1S/C19H23FN2O5/c20-14-3-1-2-13(10-14)19(25)21-16-5-4-15(27-17(16)12-23)11-18(24)22-6-8-26-9-7-22/h1-5,10,15-17,23H,6-9,11-12H2,(H,21,25)/t15-,16-,17-/m1/s1	378.395	SVHHNONGWSEYCY-BRWVUGGUSA-N				lincs	LSM-29510;	;formula	C19H23FN2O5
chebi:79860				4-Chloro-17alpha-methyl-17beta-hydroxy-4-androsten-3-one		336.89600	4-Chloro-17alpha-methyltestosterone	C20H29ClO2	SOMOGWLYTLQJGT-XMUHMHRVSA-N	C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C20H29ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,23H,4-11H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1				kegg	C15358;	;formula	C20H29ClO2
chebi:92685				(8R)-7-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,13,14-triol		C17H17NO3	QNBCPLWFVGLFHO-CYBMUJFWSA-N	CN1CCC2=C3[C@H]1CC4=C(C3=CC(=C2)O)C(=C(C=C4)O)O	InChI=1S/C17H17NO3/c1-18-5-4-10-6-11(19)8-12-15(10)13(18)7-9-2-3-14(20)17(21)16(9)12/h2-3,6,8,13,19-21H,4-5,7H2,1H3/t13-/m1/s1	283.322				lincs	LSM-2863;	;formula	C17H17NO3
chebi:70027				Dinoxin B		Ergosta-2,5,24-trien-26-oic acid, 27-(beta-Dglucopyranosyloxy)-12,21,22-trihydroxy-1-oxo, delta-lactone	C34H48O11	632.73830	12,21-dihydroxy-1-oxowitha-2,5,24-trienolide-27-O-beta-D-glucopyranoside	InChI=1S/C34H48O11/c1-16-11-24(44-31(42)20(16)15-43-32-30(41)29(40)28(39)25(14-36)45-32)19(13-35)22-10-9-21-18-8-7-17-5-4-6-26(37)33(17,2)23(18)12-27(38)34(21,22)3/h4,6-7,18-19,21-25,27-30,32,35-36,38-41H,5,8-15H2,1-3H3/t18-,19-,21-,22+,23-,24+,25+,27+,28+,29-,30+,32+,33-,34-/m0/s1	[H][C@@]1(CC(C)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1)[C@@H](CO)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4CC=CC(=O)[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C	LZMUHRZRHBVVTP-MHEOYVQJSA-N		chebi:74716		pmid	21280589;	;formula	C34H48O11
chebi:99389				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		VPVAZUBGKWFEKV-HYFFOGBASA-N	491.606	C23H33N5O5S	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3	InChI=1S/C23H33N5O5S/c1-16-11-28(12-18-9-24-15-25-10-18)17(2)14-33-21-7-6-19(26-34(5,30)31)8-20(21)23(29)27(3)13-22(16)32-4/h6-10,15-17,22,26H,11-14H2,1-5H3/t16-,17+,22-/m1/s1		chebi:24995		lincs	LSM-10768;	;formula	C23H33N5O5S
chebi:107513				5,8-dichloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one		255.100	InChI=1S/C11H8Cl2N2O/c12-6-1-2-7(13)10-8(6)5-3-4-14-11(16)9(5)15-10/h1-2,15H,3-4H2,(H,14,16)	VJUGVVOGVWAGRV-UHFFFAOYSA-N	C1CNC(=O)C2=C1C3=C(C=CC(=C3N2)Cl)Cl	C11H8Cl2N2O				lincs	LSM-18869;	;formula	C11H8Cl2N2O
chebi:68030				15-epi-Leosibirone B, (rel)-		MVQVPUNXXBZCSY-NSNZHKFZSA-N	410.50120	15,16-diepoxy labd-6-one	rel-3alpha-acetoxy-7beta,15beta-dihydroxy-9alpha,13alpha	[H][C@@]12C(=O)[C@H](O)[C@@H](C)[C@]3(CC[C@]4(CO[C@@H](O)C4)O3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C	InChI=1S/C22H34O7/c1-12-16(25)17(26)18-19(3,4)14(28-13(2)23)6-7-20(18,5)22(12)9-8-21(29-22)10-15(24)27-11-21/h12,14-16,18,24-25H,6-11H2,1-5H3/t12-,14-,15-,16-,18+,20+,21+,22-/m1/s1	C22H34O7				pmid	21375312;	;formula	C22H34O7
chebi:95879				1-[[(4R,5S)-8-(3-hydroxy-3-methylbut-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		495.634	CCCNC(=O)N(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC(C)(C)O)[C@@H](C)CO)C	JAWXPOQCFIAERV-LVCYWYKZSA-N	InChI=1S/C24H37N3O6S/c1-7-12-25-23(29)26(6)15-21-17(2)14-27(18(3)16-28)34(31,32)22-9-8-19(13-20(22)33-21)10-11-24(4,5)30/h8-9,13,17-18,21,28,30H,7,12,14-16H2,1-6H3,(H,25,29)/t17-,18+,21-/m1/s1	C24H37N3O6S		chebi:35618		lincs	LSM-7258;	;formula	C24H37N3O6S
chebi:2880				asperlicin		C31H29N5O4	535.594	InChI=1S/C31H29N5O4/c1-17(2)15-22-29(39)36-25-14-8-5-11-20(25)31(40,30(36)34-22)16-23-26-32-21-12-6-3-9-18(21)28(38)35(26)24-13-7-4-10-19(24)27(37)33-23/h3-14,17,22-23,30,34,40H,15-16H2,1-2H3,(H,33,37)/t22-,23-,30?,31?/m0/s1	MGMRIOLWEROPJY-FEMCMSFOSA-N	Asperlicin	C=1C=CC2=C(C1)C(N3C=4C=CC=CC4C(N[C@H](C3=N2)CC5(C=6C=CC=CC6N7C5N[C@](C7=O)(CC(C)C)[H])O)=O)=O				cas	93413-04-8;	;wikipedia	Asperlicin;	;kegg	C11688;	;knapsack	C00017731;	;formula	C31H29N5O4
chebi:116332				4-methoxybenzoic acid 2-(4-hydroxyphenyl)ethyl ester		COC1=CC=C(C=C1)C(=O)OCCC2=CC=C(C=C2)O	C16H16O4	DSMAYKYXHOGICG-UHFFFAOYSA-N	272.296	InChI=1S/C16H16O4/c1-19-15-8-4-13(5-9-15)16(18)20-11-10-12-2-6-14(17)7-3-12/h2-9,17H,10-11H2,1H3		chebi:25238		lincs	LSM-27786;	;formula	C16H16O4
chebi:84767				3-aminopropyl N-acetyl-6-O-sulfo-beta-D-glucosaminide		CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(O)(=O)=O)O[C@H]1OCCCN	358.36500	NKBMTWFJKBBURQ-ISUQUUIWSA-N	C11H22N2O9S	InChI=1S/C11H22N2O9S/c1-6(14)13-8-10(16)9(15)7(5-21-23(17,18)19)22-11(8)20-4-2-3-12/h7-11,15-16H,2-5,12H2,1H3,(H,13,14)(H,17,18,19)/t7-,8-,9-,10-,11-/m1/s1	3-aminopropyl 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranoside		chebi:24589		pmid	22846255;	;formula	C11H22N2O9S
chebi:122154				1-[oxo(thiophen-2-yl)methyl]-2-pyrrolidinecarboxylic acid [2-[(3-carbamoyl-2-thiophenyl)amino]-2-oxoethyl] ester		C1CC(N(C1)C(=O)C2=CC=CS2)C(=O)OCC(=O)NC3=C(C=CS3)C(=O)N	InChI=1S/C17H17N3O5S2/c18-14(22)10-5-8-27-15(10)19-13(21)9-25-17(24)11-3-1-6-20(11)16(23)12-4-2-7-26-12/h2,4-5,7-8,11H,1,3,6,9H2,(H2,18,22)(H,19,21)	PKFPSCYJZUISCT-UHFFFAOYSA-N	407.467	C17H17N3O5S2		chebi:23643		lincs	LSM-33597;	;formula	C17H17N3O5S2
chebi:32079				pyrrolnitrin		3-Chloro-4-(3-chloro-2-nitrophenyl)pyrrole	3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole	3-Chloro-4-(2'-nitro-3'-chlorophenyl)pyrrole	pyrrolnitrine	NSC-107654	C10H6Cl2N2O2	pyrrolnitrin	QJBZDBLBQWFTPZ-UHFFFAOYSA-N	InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H	pyrrolnitrinum	pirrolnitrina	[O-][N+](=O)c1c(Cl)cccc1-c1c[nH]cc1Cl	NSC 107654	257.07300				wikipedia	Pyrrolnitrin;	;kegg	D01094	C12491;	;formula	C10H6Cl2N2O2;	;cas	1018-71-9;	;reaxys	1287646;	;metacyc	CPD-12776;	;knapsack	C00018726;	;pmid	25679537	23990066	4379208	4955234	23149469	25901993
chebi:92965				4-nitrobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester		UASIRTUMPRQVFY-UHFFFAOYSA-N	C1=CN=C(N=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]	385.352	InChI=1S/C17H11N3O6S/c21-14-8-13(10-27-17-18-6-1-7-19-17)25-9-15(14)26-16(22)11-2-4-12(5-3-11)20(23)24/h1-9H,10H2	C17H11N3O6S		chebi:25553		lincs	LSM-3228;	;formula	C17H11N3O6S
chebi:128203				[(1R)-7-methoxy-2-(4-methylphenyl)sulfonyl-1'-(phenylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		InChI=1S/C29H31N3O4S/c1-20-8-11-23(12-9-20)37(34,35)32-19-29(17-31(18-29)15-21-6-4-3-5-7-21)27-24-13-10-22(36-2)14-25(24)30-28(27)26(32)16-33/h3-14,26,30,33H,15-19H2,1-2H3/t26-/m0/s1	JTFSEXKUFLVCKF-SANMLTNESA-N	517.641	C29H31N3O4S	CC1=CC=C(C=C1)S(=O)(=O)N2CC3(CN(C3)CC4=CC=CC=C4)C5=C([C@@H]2CO)NC6=C5C=CC(=C6)OC				lincs	LSM-39758;	;formula	C29H31N3O4S
chebi:24009				eumelanin		eumelanin		chebi:25179		cas	12627-86-0;	;kegg	C17937
chebi:132781				HA15		C23H22N4O3S2	LBSMEKVVMYSTIH-UHFFFAOYSA-N	C12=CC=CC(=C1C=CC=C2S(NC=3C=C(C=CC3)C4=CSC(=N4)NC(=O)C)(=O)=O)N(C)C	N-(4-{3-[5-(dimethylamino)naphthalene-1-sulfonamido]phenyl}thiazol-2-yl)acetamide	HA-15	466.579	N-{4-[3-({[5-(dimethylamino)-1-naphthyl]sulfonyl}amino)phenyl]-1,3-thiazol-2-yl}acetamide	InChI=1S/C23H22N4O3S2/c1-15(28)24-23-25-20(14-31-23)16-7-4-8-17(13-16)26-32(29,30)22-12-6-9-18-19(22)10-5-11-21(18)27(2)3/h4-14,26H,1-3H3,(H,24,25,28)		chebi:35358	chebi:22160		pmid	27238082;	;formula	C23H22N4O3S2;	;reaxys	26947881
chebi:133748				citrate anion		citrate anions	citrate		chebi:35753		
chebi:57965				deacetoxyvindolinium(1+)		deacetoxyvindolinium cation	methyl 3beta-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidin-9-ium-3alpha-carboxylate	WNKDGPXNFMMOEJ-UCBRCEGISA-O	399.50320	C23H31N2O4	InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/p+1/t18-,19+,21-,22-,23+/m0/s1	[H][C@@]12N(C)c3cc(OC)ccc3[C@]11CC[NH+]3CC=C[C@@](CC)(C[C@]2(O)C(=O)OC)[C@@]13[H]	deacetoxyvindoline				formula	C23H31N2O4
chebi:38390				9,11,15-octadecatrienoate		277.42166	9,11,15-octadecatrienoates	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,7-10H,2,5-6,11-17H2,1H3,(H,19,20)/p-1	C18H29O2	octadeca-9,11,15-trienoates	octadeca-9,11,15-trienoate	[H]C(CCC=C([H])C=C([H])CCCCCCCC([O-])=O)=CCC	WTMLOMJSCCOUNI-UHFFFAOYSA-M		chebi:36434		formula	C18H29O2
chebi:110351				2-[(1S,3R,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	InChI=1S/C27H32ClN3O5/c28-17-7-5-16(6-8-17)14-29-25(33)13-20-12-22-21-11-19(31-27(34)30-18-3-1-2-4-18)9-10-23(21)36-26(22)24(15-32)35-20/h5-11,18,20,22,24,26,32H,1-4,12-15H2,(H,29,33)(H2,30,31,34)/t20-,22+,24+,26-/m1/s1	C27H32ClN3O5	APWJOJJCKFYHHM-GRTAZNFBSA-N	514.014				lincs	LSM-21800;	;formula	C27H32ClN3O5
chebi:88025				methoxymycolate type-1 (VI)		(CH2)l.(CH2)m.(CH2)n.(CH2)p.C12H21O4	0.0	(Z)-cyclopropyl-methoxymycolate	(Z)-cyclopropyl-(S)-methoxy-(S)-methyl-alpha-mycolate		chebi:25436		pmid	22659327	12055308;	;formula	(CH2)l.(CH2)m.(CH2)n.(CH2)p.C12H21O4
chebi:104290				2-methoxy-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		435.558	CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)COC)OC[C@H]1C)C)OC)C	InChI=1S/C23H37N3O5/c1-7-10-26-12-16(2)21(30-6)13-25(4)23(28)19-11-18(24-22(27)15-29-5)8-9-20(19)31-14-17(26)3/h8-9,11,16-17,21H,7,10,12-15H2,1-6H3,(H,24,27)/t16-,17+,21-/m0/s1	C23H37N3O5	ZSTCKDKDRWVGTF-FVJLSDCUSA-N		chebi:24995		lincs	LSM-15655;	;formula	C23H37N3O5
chebi:43325				(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol		(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol	147.17236	C6H13NO3	5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE				pdbechem	IFM;	;formula	C6H13NO3
chebi:105466				N-methyl-N-(1,3,4-trioxo-2-naphthalenyl)acetamide		245.231	CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O	WHSXZOCPNUOMBY-UHFFFAOYSA-N	InChI=1S/C13H11NO4/c1-7(15)14(2)10-11(16)8-5-3-4-6-9(8)12(17)13(10)18/h3-6,10H,1-2H3	C13H11NO4		chebi:22160		lincs	LSM-16829;	;formula	C13H11NO4
chebi:106087				(2S,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C15H22BrN3O3/c1-9-7-19(10(2)8-20)15(21)12-4-11(16)5-18-14(12)22-13(9)6-17-3/h4-5,9-10,13,17,20H,6-8H2,1-3H3/t9-,10-,13-/m1/s1	372.258	C15H22BrN3O3	WOUSVQRWYFHTGE-GIPNMCIBSA-N	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CNC)Br)[C@H](C)CO		chebi:35618		lincs	LSM-17448;	;formula	C15H22BrN3O3
chebi:93067				N-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide		C15H13ClN2O3S	KQHKZXBKJWOHHU-UHFFFAOYSA-N	InChI=1S/C15H13ClN2O3S/c16-11-2-1-3-12(9-11)18-22(20,21)13-5-6-14-10(8-13)4-7-15(19)17-14/h1-3,5-6,8-9,18H,4,7H2,(H,17,19)	C1CC(=O)NC2=C1C=C(C=C2)S(=O)(=O)NC3=CC(=CC=C3)Cl	336.795				lincs	LSM-3358;	;formula	C15H13ClN2O3S
chebi:130815				(8S,9S,10R)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		InChI=1S/C25H35N3O3/c1-31-16-6-7-19-10-12-20(13-11-19)24-22-17-27(25(30)26-21-8-2-3-9-21)14-4-5-15-28(22)23(24)18-29/h10-13,21-24,29H,2-5,8-9,14-18H2,1H3,(H,26,30)/t22-,23+,24+/m1/s1	LNDCJTLPGUEJLJ-SGNDLWITSA-N	C25H35N3O3	425.565	COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4CCCC4				lincs	LSM-42364;	;formula	C25H35N3O3
chebi:97365				LSM-8744		LOVSINJIWNBKBE-GROZNQBWSA-N	InChI=1S/C23H26F3N3O3/c1-14(15-6-3-2-4-7-15)27-22(32)20-16(13-30)18-12-29-17(8-5-9-19(29)31)21(20)28(18)11-10-23(24,25)26/h2-9,14,16,18,20-21,30H,10-13H2,1H3,(H,27,32)/t14-,16-,18-,20+,21+/m1/s1	449.467	C23H26F3N3O3	C[C@H](C1=CC=CC=C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@@H]2N3CCC(F)(F)F)CO		chebi:46770		lincs	LSM-8744;	;formula	C23H26F3N3O3
chebi:82601				zofenopril(1-)		IAIDUHCBNLFXEF-MNEFBYGVSA-M	C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C([O-])=O)Sc1ccccc1	zofenopril anion	(2S,4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carboxylate	C22H22NO4S2	InChI=1S/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/p-1/t15-,18+,19+/m1/s1	428.54500		chebi:35757		formula	C22H22NO4S2
chebi:63152				alpha-D-rhamnose		InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m1/s1	D-Mannomethylose	alpha-D-Rha	6-Deoxy-D-mannose	164.15650	D-Rhamnose	alpha-D-Rhap	SHZGCJCMOBCMKK-PQMKYFCFSA-N	C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	C6H12O5		chebi:63151		kegg	C01684;	;formula	C6H12O5;	;cas	634-74-2;	;reaxys	1722743;	;pmid	8154046;	;metacyc	CPD-13829
chebi:82413				1-tert-Butoxy-2-propanol		InChI=1S/C7H16O2/c1-6(8)5-9-7(2,3)4/h6,8H,5H2,1-4H3	1-(1,1-Dimethylethoxy)-2-propanol	CC(O)COC(C)(C)C	132.20070	Propylene glycol mono-t-buthyl ether	GQCZPFJGIXHZMB-UHFFFAOYSA-N	C7H16O2		chebi:35681		cas	57018-52-7;	;kegg	C19356;	;formula	C7H16O2
chebi:113974				N-[[(2R,3R)-8-(3-cyclopentylprop-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide		C27H40N4O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO	InChI=1S/C27H40N4O4/c1-19-15-31(20(2)18-32)27(34)23-13-22(12-8-11-21-9-6-7-10-21)14-28-26(23)35-24(19)16-30(5)25(33)17-29(3)4/h13-14,19-21,24,32H,6-7,9-11,15-18H2,1-5H3/t19-,20+,24+/m1/s1	484.632	IGZSDNHYZBOXGY-NMMYMHLASA-N				lincs	LSM-25406;	;formula	C27H40N4O4
chebi:4921				Eupachlorin acetate		C\\C=C(\\C)C(=O)O[C@@H]1C[C@](O)(CCl)[C@@H]2[C@H](OC(C)=O)C=C(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12	Eupachlorin acetate	454.899	WVTMFOWXYVFVDE-UPVVJIFBSA-N	C22H27ClO8	InChI=1S/C22H27ClO8/c1-6-10(2)19(25)30-15-8-21(27,9-23)17-14(29-13(5)24)7-11(3)22(17,28)18-16(15)12(4)20(26)31-18/h6-7,14-18,27-28H,4,8-9H2,1-3,5H3/b10-6-/t14-,15-,16-,17+,18+,21+,22-/m1/s1		chebi:37667		cas	20501-52-4;	;kegg	C09417;	;knapsack	C00003264;	;formula	C22H27ClO8
chebi:66801				oblonganoside A		C38H58O10	674.86110	InChI=1S/C38H58O10/c1-20-9-14-38(33(44)48-32-31(43)30(42)29(41)23(17-39)46-32)16-15-36(5)22(28(38)21(20)2)7-8-25-34(3)12-11-26-35(4,19-45-27(18-40)47-26)24(34)10-13-37(25,36)6/h7,23-32,39-43H,8-19H2,1-6H3/t23-,24-,25-,26+,27-,28+,29-,30+,31-,32+,34+,35+,36-,37-,38+/m1/s1	[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])C(C)=C(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]1(C)CO[C@@H](CO)O2	1-O-{[(2R,4aR,4bR,6aR,6bS,8aS,12aS,14aR,14bR,16aS)-2-(hydroxymethyl)-4a,6a,6b,11,12,14b-hexamethyl-4a,5,6,6a,6b,7,8,9,10,12a,14,14a,14b,15,16,16a-hexadecahydro-4H-piceno[3,4-d][1,3]dioxin-8a(4bH)-yl]carbonyl}-beta-D-glucopyranose	XNXBBAVPDDPLJE-IUFVKNBISA-N	3,23-O-hydroxyethylidene-3beta,23-dihydroxyurs-12,19(20)-dien-28-oic acid 28-beta-D-glucopyranosyl ester		chebi:33308	chebi:22798		pmid	17329884;	;formula	C38H58O10
chebi:39992				3-methylcytosine		InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3	KOLPWZCZXAMXKS-UHFFFAOYSA-N	N3-methylcytosine	125.12860	6-amino-1-methylpyrimidin-2(1H)-one	Cn1c(N)ccnc1=O	C5H7N3O				pdbechem	3MC;	;hmdb	HMDB11601;	;formula	C5H7N3O;	;cas	4776-08-3;	;drugbank	DB04103;	;pmid	17396151	22770225	17112791;	;reaxys	117790
chebi:30239				fluorine(.)		F	InChI=1S/F	fluorine(.)	monofluorine	[F]	fluorine atom	YCKRFDGAMUMZLT-UHFFFAOYSA-N	F(.)	18.99840	fluorine radical		chebi:36895		cas	14762-94-8;	;gmelin	16281;	;formula	F
chebi:96525				LSM-7904		InChI=1S/C30H36N2O4S/c1-23-19-32(24(2)22-33)37(34,35)30-17-16-26(15-14-25-10-6-4-7-11-25)18-28(30)36-29(23)21-31(3)20-27-12-8-5-9-13-27/h4-18,23-24,29,33H,19-22H2,1-3H3/t23-,24-,29-/m0/s1	PPFWZCPDKUHMOP-MOMDTQCHSA-N	C30H36N2O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO	520.685				lincs	LSM-7904;	;formula	C30H36N2O4S
chebi:102340				2-[(2R,4aR,12aS)-8-[[(3-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		InChI=1S/C24H25ClN2O6/c1-27-19-8-7-17(12-22(28)31-2)33-21(19)13-32-20-9-6-16(11-18(20)24(27)30)26-23(29)14-4-3-5-15(25)10-14/h3-6,9-11,17,19,21H,7-8,12-13H2,1-2H3,(H,26,29)/t17-,19-,21-/m1/s1	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)Cl)CC(=O)OC	472.919	C24H25ClN2O6	PZXWXIAUASIELU-YFVAEKQCSA-N				lincs	LSM-13692;	;formula	C24H25ClN2O6
chebi:105843				N-(1H-benzimidazol-2-yl)-2-methylsulfonylbenzamide		MSBNVBNEXQTGJU-UHFFFAOYSA-N	CS(=O)(=O)C1=CC=CC=C1C(=O)NC2=NC3=CC=CC=C3N2	InChI=1S/C15H13N3O3S/c1-22(20,21)13-9-5-2-6-10(13)14(19)18-15-16-11-7-3-4-8-12(11)17-15/h2-9H,1H3,(H2,16,17,18,19)	315.349	C15H13N3O3S				lincs	LSM-17204;	;formula	C15H13N3O3S
chebi:29334				oxidocarbon(2+)		CO	[C+]#[O+]	CO(2+)	28.01010	carbon monoxide, ion(2+)	InChI=1S/CO/c1-2/q+2	oxidocarbon(2+)	[CO](2+)	SIWKMQMGNDUSPV-UHFFFAOYSA-N				cas	15581-40-5;	;gmelin	423;	;formula	CO
chebi:11987				4-formylbenzenesulfonate		[H]C(=O)c1ccc(cc1)S([O-])(=O)=O	C7H5O4S	4-formylbenzenesulfonate	InChI=1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)/p-1	185.17820	XSAOGXMGZVFIIE-UHFFFAOYSA-M		chebi:22713		um-bbd_compid	c0303;	;formula	C7H5O4S
chebi:110657				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[[4-(2-pyridinyl)phenyl]methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C33H42N4O4	558.712	JEZVAYALKLQWEA-BKZGZDJESA-N	InChI=1S/C33H42N4O4/c1-6-9-32(38)35-27-15-16-28-30(18-27)41-22-24(3)37(19-23(2)31(40-5)21-36(4)33(28)39)20-25-11-13-26(14-12-25)29-10-7-8-17-34-29/h7-8,10-18,23-24,31H,6,9,19-22H2,1-5H3,(H,35,38)/t23-,24+,31+/m0/s1	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C)OC)C		chebi:24995		lincs	LSM-22102;	;formula	C33H42N4O4
chebi:27691		chebi:21171	chebi:5231		alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer		(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)3 (Cer)1	(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer	Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->3)LacCer	1889.87210	C78H130N5O47R	Ganglioside GT1a	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer	GT1a	Neu5Acalpha2-8Neu5Acalpha2-3Galbeta1-3GalNAcbeta1-4(Neu5Acalpha2-3)Galbeta1-4Glcbeta1-1'Cer		chebi:36543		kegg	C06138	G00112;	;pmid	25748038	17130419	26050638	1371229	27485170	25867522;	;formula	C78H130N5O47R;	;lipid_maps_instance	LMSP0601AW00
chebi:5374				Glaucolide A		CC(=O)OCC1=C2[C@H](OC1=O)[C@H]1O[C@]1(C)CCC(=O)[C@@](C)(C[C@@H]2OC(=O)C(C)=C)OC(C)=O	DDRDDFBLSIAXPP-WMFJGPPASA-N	464.463	Glaucolide A	C23H28O10	InChI=1S/C23H28O10/c1-11(2)20(27)30-15-9-23(6,32-13(4)25)16(26)7-8-22(5)19(33-22)18-17(15)14(21(28)31-18)10-29-12(3)24/h15,18-19H,1,7-10H2,2-6H3/t15-,18-,19+,22+,23+/m0/s1		chebi:33308	chebi:17087		cas	11091-29-5;	;kegg	C09463;	;knapsack	C00003290;	;formula	C23H28O10
chebi:25357				mitomycin		mitomycins		chebi:23003	chebi:25830		wikipedia	Mitomycin;	;pmid	19777135;	;formula	
chebi:63266				beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc6S		2-(acetylamino)-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-6-O-sulfo-beta-D-galactopyranose	2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-6-O-sulfo-beta-D-galactopyranose	459.38000	BUJZTFINDCQRGP-MUODBDBBSA-N	2-acetamido-2-deoxy-3-O-(alpha-L-threo-hex-4-enopyranosyluronic acid)-beta-D-galactose 6-sulfate ester	CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O	InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1	C14H21NO14S		chebi:16735	chebi:37909		reaxys	6853635;	;formula	C14H21NO14S;	;pmid	19416976
chebi:33255		chebi:22336	chebi:2589		alkylmercury compound		Alkylmercury	alkylmercury	Alkylmercury ion	RHg+	HgR	alkylmercury compounds				kegg	C01886	C01343;	;formula	HgR
chebi:89835				1-Mercapto-2-propanone		Mercaptoacetone	Mercaptopropanone	90.145	USVCRBGYQRVTNK-UHFFFAOYSA-N	SCC(C)=O	Acetonyl mercaptan	Mercapto-2-propanone	1-sulfanylpropan-2-one	C3H6OS	2-Oxopropanethiol	FEMA 3856	InChI=1S/C3H6OS/c1-3(4)2-5/h5H,2H2,1H3	1-Sulfanylacetone	1-Mercapto-2-Propanone		chebi:17087		cas	24653-75-6;	;hmdb	HMDB30025;	;pmid	17314143;	;formula	C3H6OS
chebi:107075				2-(4-fluorophenyl)-4-quinolinecarboxylic acid [2-oxo-2-(2-oxolanylmethylamino)ethyl] ester		C23H21FN2O4	InChI=1S/C23H21FN2O4/c24-16-9-7-15(8-10-16)21-12-19(18-5-1-2-6-20(18)26-21)23(28)30-14-22(27)25-13-17-4-3-11-29-17/h1-2,5-10,12,17H,3-4,11,13-14H2,(H,25,27)	YFARIZPLDNVMNO-UHFFFAOYSA-N	408.423	C1CC(OC1)CNC(=O)COC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=C(C=C4)F				lincs	LSM-18429;	;formula	C23H21FN2O4
chebi:98509				(2S,3S,3aR,9bR)-1-ethyl-7-(3-fluorophenyl)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		C25H30FN3O3	CCN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC(=CC=C4)F)[C@@H]([C@H]1C(=O)N5CCCCC5)CO	IVBSCMTWKAMHGA-RLBLXZPPSA-N	439.523	InChI=1S/C25H30FN3O3/c1-2-28-22-19(20(15-30)23(28)25(32)27-11-4-3-5-12-27)14-29-21(22)10-9-18(24(29)31)16-7-6-8-17(26)13-16/h6-10,13,19-20,22-23,30H,2-5,11-12,14-15H2,1H3/t19-,20-,22+,23-/m0/s1				lincs	LSM-9888;	;formula	C25H30FN3O3
chebi:18890		chebi:34049		1,2-dihydroxy-7-hydroxymethylnaphthalene		C11H10O3	1,2-Dihydroxy-7-hydroxymethylnaphthalene	190.196	1,2-dihydroxy-7-hydroxymethylnaphthalene	WJAGQFGIDQJIGK-UHFFFAOYSA-N	InChI=1S/C11H10O3/c12-6-7-1-2-8-3-4-10(13)11(14)9(8)5-7/h1-5,12-14H,6H2	OCc1ccc2ccc(O)c(O)c2c1		chebi:38138		um-bbd_compid	c0707;	;kegg	C14105;	;formula	C11H10O3
chebi:103049				(2S,3S,3aR,9bR)-1-[(3-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		LKWCVEYJHHUNKM-SAKMYQHLSA-N	InChI=1S/C21H21F4N3O3/c22-13-4-1-3-12(7-13)8-28-18-14(9-27-16(18)5-2-6-17(27)30)15(10-29)19(28)20(31)26-11-21(23,24)25/h1-7,14-15,18-19,29H,8-11H2,(H,26,31)/t14-,15-,18+,19-/m0/s1	439.404	C21H21F4N3O3	C1[C@H]2[C@@H]([C@H](N([C@H]2C3=CC=CC(=O)N31)CC4=CC(=CC=C4)F)C(=O)NCC(F)(F)F)CO		chebi:22475		lincs	LSM-14395;	;formula	C21H21F4N3O3
chebi:60297				testosterone 3-(O-carboxymethyl)oxime		361.47510	InChI=1S/C21H31NO4/c1-20-9-7-14(22-26-12-19(24)25)11-13(20)3-4-15-16-5-6-18(23)21(16,2)10-8-17(15)20/h11,15-18,23H,3-10,12H2,1-2H3,(H,24,25)/t15-,16-,17-,18-,20-,21-/m0/s1	testosterone-3-CMO	VDYLVWGBLQNNAW-ZKHIMWLXSA-N	{[(17beta-hydroxyandrost-4-en-3-ylidene)amino]oxy}acetic acid	C21H31NO4	[H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=NOCC(O)=O		chebi:36816		beilstein	2227100;	;pmid	10400384;	;formula	C21H31NO4
chebi:62256				alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-)		alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate	alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate(2-)	C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]2CO)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O	ILEUMOHGJLLHBD-ZBMKVMBCSA-L	C69H113NO16P2	alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate	1274.58010	alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine undecaprenyl diphosphate	2-acetamido-2-deoxy-4-O-(6-deoxy-alpha-D-mannopyranosyl)-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-glucopyranose	InChI=1S/C69H115NO16P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-62(70-60(14)72)64(74)67(61(47-71)83-68)84-69-66(76)65(75)63(73)59(13)82-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,71,73-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,70,72)(H,77,78)(H,79,80)/p-2/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t59-,61-,62-,63-,64-,65+,66+,67-,68?,69-/m1/s1	alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate(2-)	2-acetamido-2-deoxy-4-O-(alpha-D-rhamnopyranosyl)-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-glucopyranose	rhamnose-(alpha1,4)-N-acetylglucosamine pyrophosphorylundecaprenol				formula	C69H113NO16P2
chebi:58355				GDP-L-galactose(2-)		603.32520	C16H23N5O16P2	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15?/m0/s1	guanosine 5'-[3-(L-galactopyranosyl) diphosphate]	GDP-L-galactose dianion	MVMSCBBUIHUTGJ-QIXZNPMTSA-L				formula	C16H23N5O16P2
chebi:92050				[4-[2-(3-chlorophenyl)-5-(3-pyridinyl)-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-(3-furanyl)methanone		C26H21ClN6O2	SCHSUORMQLNLOX-UHFFFAOYSA-N	InChI=1S/C26H21ClN6O2/c27-21-5-1-3-18(13-21)23-14-24-29-22(19-4-2-7-28-16-19)15-25(33(24)30-23)31-8-10-32(11-9-31)26(34)20-6-12-35-17-20/h1-7,12-17H,8-11H2	484.938	C1CN(CCN1C2=CC(=NC3=CC(=NN32)C4=CC(=CC=C4)Cl)C5=CN=CC=C5)C(=O)C6=COC=C6				lincs	LSM-2034;	;formula	C26H21ClN6O2
chebi:129695				LSM-41246		InChI=1S/C23H31N3O5/c1-25-11-4-5-22(27)26(2)15-21-20(29-3)9-7-17(31-21)10-12-30-19-8-6-16(14-24)13-18(19)23(25)28/h6,8,13,17,20-21H,4-5,7,9-12,15H2,1-3H3/t17-,20+,21+/m0/s1	CN1CCCC(=O)N(C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C	C23H31N3O5	429.510	QFSKOESEFSVCGT-IOMROCGXSA-N		chebi:24995		lincs	LSM-41246;	;formula	C23H31N3O5
chebi:109850				2-(methylaminomethylidene)-1-benzothiophen-3-one		191.251	CNC=C1C(=O)C2=CC=CC=C2S1	InChI=1S/C10H9NOS/c1-11-6-9-10(12)7-4-2-3-5-8(7)13-9/h2-6,11H,1H3	C10H9NOS	AOVADHMZAMYOQR-UHFFFAOYSA-N		chebi:35683		lincs	LSM-21278;	;formula	C10H9NOS
chebi:104731				N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		C31H45N3O7S	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-42(5,38)39)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)30(36)17-25-12-7-6-8-13-25/h6-8,12-15,18,22-24,29,32,35H,9-11,16-17,19-21H2,1-5H3/t22-,23+,24+,29-/m1/s1	VOOFHSDUWYITSP-CAFXQFFASA-N	603.772		chebi:24995		lincs	LSM-16094;	;formula	C31H45N3O7S
chebi:86648				Guaiacylglycerol B syringyl ether		InChI=1S/C18H22O7/c1-22-13-5-4-6-14(23-2)18(13)25-16(10-19)17(21)11-7-8-12(20)15(9-11)24-3/h4-9,16-17,19-21H,10H2,1-3H3	UZQRRMGNZTWTOB-UHFFFAOYSA-N	350.136553044	C18H22O7	COC=1C=CC=C(C1OC(CO)C(C=2C=CC(=C(C2)OC)O)O)OC				formula	C18H22O7
chebi:29912				(SPY-5)-pentaoxoiodate(3-)		[IO5](3-)	SWXNPWCXBRAIOF-UHFFFAOYSA-K	(SPY-5)-pentaoxoiodate(3-)	InChI=1S/H3IO5/c2-1(3,4,5)6/h(H3,2,3,4,5,6)/p-3	IO5	(SPY-5)-pentaoxidoiodate(3-)	[O-]I([O-])([O-])(=O)=O	206.90147		chebi:35769		gmelin	324254;	;formula	IO5;	;molbase	933
chebi:112526				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		444.528	IGJDKOMBBXSAPT-QKLQHJQFSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=NC=C3)[C@H](C)CO	C22H32N6O4	InChI=1S/C22H32N6O4/c1-16-12-27(17(2)14-29)21(30)5-4-10-28-19(11-24-25-28)15-32-20(16)13-26(3)22(31)18-6-8-23-9-7-18/h6-9,11,16-17,20,29H,4-5,10,12-15H2,1-3H3/t16-,17+,20-/m0/s1		chebi:24995		lincs	LSM-23936;	;formula	C22H32N6O4
chebi:8113				phlorizin		OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	Phloridzin	Floridzin	InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1	C21H24O10	IOUVKUPGCMBWBT-QNDFHXLGSA-N	Phlorizin	3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl beta-D-glucopyranoside	Phlorhizin	436.40926	Phloretin 2'-glucoside	Phlorizoside		chebi:71230	chebi:28749		wikipedia	Phlorizin;	;lincs	LSM-25654;	;kegg	C01604;	;formula	C21H24O10;	;beilstein	66621;	;patent	CN102697895	CN103214530;	;metacyc	CPD-12447;	;knapsack	C00000990;	;reaxys	66621;	;cas	60-81-1;	;hmdb	HMDB36634;	;pmid	24392851	18573104
chebi:109172				2-[(7-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]-N-methyl-N-(4-phenyl-2-thiazolyl)acetamide		C24H21N5O2S2	InChI=1S/C24H21N5O2S2/c1-15-11-17-12-18(31-3)9-10-20(17)29-22(15)26-27-24(29)33-14-21(30)28(2)23-25-19(13-32-23)16-7-5-4-6-8-16/h4-13H,14H2,1-3H3	475.589	DLPNYXAJRXKNEW-UHFFFAOYSA-N	CC1=CC2=C(C=CC(=C2)OC)N3C1=NN=C3SCC(=O)N(C)C4=NC(=CS4)C5=CC=CC=C5				lincs	LSM-20569;	;formula	C24H21N5O2S2
chebi:58786				cis-3,4-didehydroadipoyl-CoA(5-)		C27H37N7O19P3S	888.60400	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-5-carboxylatopent-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/b4-3-/t15-,20-,21-,22+,26-/m1/s1	cis-3,4-dehydroadipyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C/CC([O-])=O	VYSXESTVCZRDBA-LNGKRSAJSA-I				formula	C27H37N7O19P3S
chebi:53785				alverine citrate		C26H35NO7	C20H27N.C6H8O7	RYHCACJBKCOBTJ-UHFFFAOYSA-N	N-Ethyl-3,3'-diphenyldipropylamine citrate	InChI=1S/C20H27N.C6H8O7/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11-14H,2,9-10,15-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)	N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine 2-hydroxypropane-1,2,3-tricarboxylate	473.55860	OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CCCc1ccccc1)CCCc1ccccc1				beilstein	3851428;	;kegg	D02877;	;formula	C26H35NO7	C20H27N.C6H8O7;	;patent	CN101838205;	;cas	5560-59-8;	;drugbank	DB01616;	;pmid	21698811	17934514	20375645	15259090	19148544	20415841	19115153	12030962	20003095;	;reaxys	3851428
chebi:34582				bleomycin sulfate		C50H71N16O21S2R.(H2O4S)n	bleomycin sulfates	Bleomycin sulfate		chebi:22907		cas	9041-93-4;	;kegg	D02177;	;formula	C50H71N16O21S2R.(H2O4S)n
chebi:58621				dehydroabietate		C20H27O2	abieta-8,11,13-trien-18-oate	InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/p-1/t17-,19-,20-/m1/s1	[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)C([O-])=O)C(C)C	299.42720	NFWKVWVWBFBAOV-MISYRCLQSA-M		chebi:35757		beilstein	8351200;	;kegg	C12078;	;reaxys	8351200;	;formula	C20H27O2;	;metacyc	CPD-8725
chebi:93873				2-[(4-methylphenyl)sulfonylamino]pentanoic acid		C12H17NO4S	InChI=1S/C12H17NO4S/c1-3-4-11(12(14)15)13-18(16,17)10-7-5-9(2)6-8-10/h5-8,11,13H,3-4H2,1-2H3,(H,14,15)	271.334	QJJISNOGSSHKFX-UHFFFAOYSA-N	CCCC(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)C		chebi:35358		lincs	LSM-4447;	;formula	C12H17NO4S
chebi:118433				2-[(2S,5R,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]-N-(2-pyridin-4-ylethyl)acetamide		InChI=1S/C21H26FN3O5S/c22-16-1-4-18(5-2-16)31(28,29)25-19-6-3-17(30-20(19)14-26)13-21(27)24-12-9-15-7-10-23-11-8-15/h1-2,4-5,7-8,10-11,17,19-20,25-26H,3,6,9,12-14H2,(H,24,27)/t17-,19+,20+/m0/s1	DSHMBJFFZMCEDJ-DFQSSKMNSA-N	451.514	C21H26FN3O5S	C1C[C@H]([C@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NS(=O)(=O)C3=CC=C(C=C3)F				lincs	LSM-29882;	;formula	C21H26FN3O5S
chebi:75385				1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)		Phosphatidylglycerol(18:1omega9/18:1omega9)	PG(36:2)	Phosphatidylglycerol(36:2)	1,2-di-[(9Z)-octadecenoyl]-sn-glycero-3-phospho-(1'-sn-glycerol)	PG(18:1omega9/18:1omega9)	775.04440	InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/b19-17-,20-18-/t39-,40+/m0/s1	1,2-dioleoyl-sn-glycero-3-phosphoglycerol	PG(18:1(9Z)/18:1(9Z))	DSNRWDQKZIEDDB-SQYFZQSCSA-N	PG(18:1/18:1)	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC	Phosphatidylglycerol(18:1/18:1)	1,2-dioleoyl-sn-3-phosphatidylglycerol	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)	C42H79O10P		chebi:64961		hmdb	HMDB10634;	;reaxys	8966054;	;formula	C42H79O10P;	;lipid_maps_instance	LMGP04010985
chebi:46962				cis-sphingosine		InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14-/t17-,18+/m0/s1	cis-4-sphingenine	(4Z)-sphingenine	C18H37NO2	WWUZIQQURGPMPG-QOQDJSECSA-N	CCCCCCCCCCCCC\\C=C/[C@@H](O)[C@@H](N)CO	(2S,3R,4Z)-2-aminooctadec-4-ene-1,3-diol	299.49192	(4Z)-sphing-4-enine		chebi:26743		beilstein	5739303;	;formula	C18H37NO2
chebi:52614				N,N',N''-tris(3-pyridylmethyl)benzene-1,3,5-tricarboxamide		C27H24N6O3	InChI=1S/C27H24N6O3/c34-25(31-16-19-4-1-7-28-13-19)22-10-23(26(35)32-17-20-5-2-8-29-14-20)12-24(11-22)27(36)33-18-21-6-3-9-30-15-21/h1-15H,16-18H2,(H,31,34)(H,32,35)(H,33,36)	480.51790	N,N',N''-tris(pyridin-3-ylmethyl)benzene-1,3,5-tricarboxamide	N,N',N''-tris(3-pyridinylmethyl)-1,3,5-benzenetricarboxamide	QBBQMKCZFAAMGS-UHFFFAOYSA-N	O=C(NCc1cccnc1)c1cc(cc(c1)C(=O)NCc1cccnc1)C(=O)NCc1cccnc1		chebi:50666		beilstein	10609642;	;gmelin	2635622;	;formula	C27H24N6O3
chebi:70304				Camphoratin E		484.66740	C30H44O5	DVWMQGAGJCMGQF-BBIVRDCWSA-N	[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(=O)OC	InChI=1S/C30H44O5/c1-16(18(3)28(34)35-7)8-9-17(2)20-10-11-21-26-24(32)14-22-19(4)23(31)12-13-29(22,5)27(26)25(33)15-30(20,21)6/h17-23,31H,1,8-15H2,2-7H3/t17-,18?,19+,20-,21+,22+,23-,29+,30-/m1/s1	methyl 3alpha-hydroxy-7,11-dioxo-4alpha-methylergosta-8,24(28)-dien-26-oate		chebi:3098		pmid	21028898;	;formula	C30H44O5
chebi:99556				3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide		CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@@H]([C@H](C)CN([C@@H](C)CO)S(=O)(=O)C2=CC(=CC=C2)Cl)OC	533.104	C23H33ClN2O6S2	FYUSSFRUYFLLAK-MSYCTHLASA-N	InChI=1S/C23H33ClN2O6S2/c1-17-9-11-21(12-10-17)33(28,29)25(4)15-23(32-5)18(2)14-26(19(3)16-27)34(30,31)22-8-6-7-20(24)13-22/h6-13,18-19,23,27H,14-16H2,1-5H3/t18-,19+,23+/m1/s1		chebi:35358		lincs	LSM-10935;	;formula	C23H33ClN2O6S2
chebi:110602				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		454.563	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=NC=C3	C25H34N4O4	BIISFJSDUGYLNA-LLJLJFOGSA-N	InChI=1S/C25H34N4O4/c1-17-13-29(14-20-8-10-26-11-9-20)18(2)16-33-23-12-21(27-19(3)30)6-7-22(23)25(31)28(4)15-24(17)32-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,27,30)/t17-,18-,24+/m0/s1		chebi:24995		lincs	LSM-22047;	;formula	C25H34N4O4
chebi:61309				alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp		InChI=1S/C30H52O26/c31-1-6-12(37)17(42)23(26(47)48-6)54-29-25(19(44)14(39)8(3-33)51-29)56-30-24(18(43)13(38)9(4-34)52-30)55-28-21(46)22(15(40)10(5-35)50-28)53-27-20(45)16(41)11(36)7(2-32)49-27/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27-,28-,29-,30-/m1/s1	(Man)5	OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O	C30H52O26	Mannopentaose	828.71830	alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannpyranoose	alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose	QEILDJFXFAIOMK-WQCXAXTQSA-N	alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man				kegg	G00556;	;pmid	2164449	1368047	8898075;	;formula	C30H52O26;	;reaxys	4225933
chebi:37194				nonaplumbide(4-)		InChI=1S/9Pb/q;;;;;4*-1	STSWKYMROIZRGN-UHFFFAOYSA-N	[Pb9](4-)	nonaplumbide(4-)	1864.80000	[Pb]123[Pb]45[Pb]67[Pb]11[Pb-]228[Pb]9%10[Pb-]342[Pb-]569[Pb-]718%10	Pb9	Pb9(4-)				gmelin	328191;	;formula	Pb9
chebi:104158				3-(4-morpholinyl)-N-[11-[2-(4-morpholinyl)-1-oxoethyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]propanamide		C27H34N4O4	InChI=1S/C27H34N4O4/c32-26(9-10-29-11-15-34-16-12-29)28-23-8-7-22-6-5-21-3-1-2-4-24(21)31(25(22)19-23)27(33)20-30-13-17-35-18-14-30/h1-4,7-8,19H,5-6,9-18,20H2,(H,28,32)	478.584	C1CC2=CC=CC=C2N(C3=C1C=CC(=C3)NC(=O)CCN4CCOCC4)C(=O)CN5CCOCC5	ODJLZTDZFXQOIH-UHFFFAOYSA-N				lincs	LSM-15518;	;formula	C27H34N4O4
chebi:36268				hydrogen dimolybdate		304.88374	InChI=1S/2Mo.H2O.6O/h;;1H2;;;;;;/q;+1;;;;;;;-1/p-1	[(HO)Mo(O)2OMo(O)3](-)	GYPPOHOXBAIXMW-UHFFFAOYSA-M	HMo2O7	hydrogen(heptaoxidodimolybdate)(1-)	HMo2O7(-)	[H]O[Mo](=O)(=O)O[Mo]([O-])(=O)=O				gmelin	1947025;	;formula	HMo2O7
chebi:114842				2-[5-[(2-chlorophenyl)methylthio]-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]pyridine		InChI=1S/C19H15ClN4OS/c20-16-8-2-1-6-14(16)13-26-19-23-22-18(17-9-3-4-10-21-17)24(19)12-15-7-5-11-25-15/h1-11H,12-13H2	382.868	PKZVRLOJPOMAAJ-UHFFFAOYSA-N	C19H15ClN4OS	C1=CC=C(C(=C1)CSC2=NN=C(N2CC3=CC=CO3)C4=CC=CC=N4)Cl				lincs	LSM-26304;	;formula	C19H15ClN4OS
chebi:126440				[(1R,2aS,8bS)-2-methyl-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol		MIKIZKWFQLOEBP-WOPDTQHZSA-N	204.269	C12H16N2O	CN1[C@@H]2CNC3=CC=CC=C3[C@@H]2[C@@H]1CO	InChI=1S/C12H16N2O/c1-14-10-6-13-9-5-3-2-4-8(9)12(10)11(14)7-15/h2-5,10-13,15H,6-7H2,1H3/t10-,11+,12+/m1/s1				lincs	LSM-38004;	;formula	C12H16N2O
chebi:36522				eudesmane		208.38280	eudesmane	InChI=1S/C15H28/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h11-14H,5-10H2,1-4H3/t12-,13-,14+,15-/m1/s1	C15H28	DYEQPYSFRWUNNV-APIJFGDWSA-N	[H][C@@]12C[C@@H](CC[C@@]1(C)CCC[C@H]2C)C(C)C	(1R,4aR,7R,8aS)-1,4a-dimethyl-7-(propan-2-yl)decahydronaphthalene	(1R,4aR,7R,8aS)-7-isopropyl-1,4a-dimethyldecahydronaphthalene				beilstein	2498027;	;cas	473-11-0;	;formula	C15H28
chebi:28565		chebi:18894	chebi:506		1,2-dihydroxyfluorene		Oc1ccc-2c(Cc3ccccc-23)c1O	ZQLOWXRDVDYRGA-UHFFFAOYSA-N	198.21730	1,2-Dihydroxyfluorene	InChI=1S/C13H10O2/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,14-15H,7H2	9H-fluorene-1,2-diol	C13H10O2				cas	42523-11-5;	;um-bbd_compid	c0399;	;kegg	C07724;	;formula	C13H10O2
chebi:53338				3-hydroxy-3-methyl-2-oxopentanoate		3-hydroxy-3-methyl-2-oxovalerate	145.13330	3-hydroxy-3-methyl-2-oxopentanoate	YJVOWRAWFXRESP-UHFFFAOYSA-M	InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1	CCC(C)(O)C(=O)C([O-])=O	C6H9O4		chebi:35179	chebi:58956	chebi:36059		kegg	C04237;	;formula	C6H9O4
chebi:9309				N-succinylsulfathiazole		355.392	C13H13N3O5S2	Succinyl sulfathiazole	SKVLYVHULOWXTD-UHFFFAOYSA-N	InChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19)	OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1				cas	116-43-8;	;lincs	LSM-5210;	;kegg	D07060	C11745;	;formula	C13H13N3O5S2
chebi:17543		chebi:11293	chebi:680	chebi:19089		1-phospho-alpha-D-galacturonic acid		O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)C(O)=O)OP(O)(O)=O	InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2+,3+,4-,6+/m0/s1	1-O-phosphono-alpha-D-galactopyranuronic acid	274.11930	C6H11O10P	AIQDYKMWENWVQJ-DTEWXJGMSA-N	D-Galacturonate 1-phosphate	1-Phospho-alpha-D-galacturonate				kegg	C04037;	;pmid	14479161;	;formula	C6H11O10P;	;reaxys	22719055
chebi:131935				(+)-DCA-CC(2-)		InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/p-2/b6-3+/t17-,18+/m0/s1	C1=C(C=C2C(=C1OC)O[C@@H]([C@H]2C(=O)[O-])C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O	(+)-dehydrodiconiferyl acid carboxylate(2-)	(2S,3S)-5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate	JTHPLBUVRLOJBB-KCILRPRFSA-L	384.337	(+)-dehydrodiconiferyl acid carboxylate	C20H16O8		chebi:28965		pmid	26362985;	;formula	C20H16O8
chebi:97545				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,2-oxazole-5-carboxamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C	InChI=1S/C22H30N4O7S/c1-14-11-26(34(5,29)30)15(2)13-32-18-7-6-16(24-21(27)19-8-9-23-33-19)10-17(18)22(28)25(3)12-20(14)31-4/h6-10,14-15,20H,11-13H2,1-5H3,(H,24,27)/t14-,15+,20+/m1/s1	CRZDWKBDRGRNEI-SIFCLUCFSA-N	C22H30N4O7S	494.563		chebi:24995		lincs	LSM-8924;	;formula	C22H30N4O7S
chebi:128325				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		YNYUVEOCZHZCOQ-QZTZHPFYSA-N	InChI=1S/C28H36N6O5/c1-17-13-34(18(2)16-35)27(36)22-7-6-8-23(30-28(37)31-25-19(3)32-39-20(25)4)26(22)38-24(17)15-33(5)14-21-9-11-29-12-10-21/h6-12,17-18,24,35H,13-16H2,1-5H3,(H2,30,31,37)/t17-,18-,24-/m1/s1	536.624	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	C28H36N6O5		chebi:35618		lincs	LSM-39880;	;formula	C28H36N6O5
chebi:42921				(2Z,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-one oxime		C6H12N2O5	VBXHGXTYZGYTQG-MGCNEYSASA-N	InChI=1S/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3+,4+,5-/m1/s1	[H]O\\N=C1\\N([H])[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]	192.16996	(2Z,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piperidin-2-one oxime		chebi:24983		pdbechem	GTL;	;formula	C6H12N2O5
chebi:78260				1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-)		1-octadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphoserine(1-)	789.05170	1-octadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphoserine	(2S,8R)-2-azaniumyl-8-[(9Z)-octadec-9-enoyloxy]-5-oxido-11-oxo-4,6,10-trioxa-5-phosphaoctacosan-1-oate 5-oxide	AJFWREUFUPEYII-PAHWMLEVSA-M	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	C42H79NO10P	InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38-39H,3-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b20-18-/t38-,39+/m1/s1		chebi:57262		pmid	23071296;	;formula	C42H79NO10P
chebi:34072				1-Chloro-2-(chlorophenylmethyl)benzene		C13H10Cl2	YMXAYMSJCVGYEM-UHFFFAOYSA-N	InChI=1S/C13H10Cl2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,13H	ClC(c1ccccc1)c1ccccc1Cl	237.125	1-Chloro-2-(chlorophenylmethyl)benzene				cas	56961-47-8;	;kegg	C14611;	;formula	C13H10Cl2
chebi:111346				1-[1-[oxo(1-pyrrolidinyl)methyl]cyclohexyl]-3-(phenylmethyl)urea		C1CCC(CC1)(C(=O)N2CCCC2)NC(=O)NCC3=CC=CC=C3	329.437	MAOPJHOUQJUPDK-UHFFFAOYSA-N	C19H27N3O2	InChI=1S/C19H27N3O2/c23-17(22-13-7-8-14-22)19(11-5-2-6-12-19)21-18(24)20-15-16-9-3-1-4-10-16/h1,3-4,9-10H,2,5-8,11-15H2,(H2,20,21,24)		chebi:51569		lincs	LSM-22802;	;formula	C19H27N3O2
chebi:121812				3,5-dimethyl-4-oxo-6-thieno[2,3-d]pyrimidinecarboxylic acid (4-methylphenyl) ester		DKNSZCBIBYGCHE-UHFFFAOYSA-N	InChI=1S/C16H14N2O3S/c1-9-4-6-11(7-5-9)21-16(20)13-10(2)12-14(22-13)17-8-18(3)15(12)19/h4-8H,1-3H3	C16H14N2O3S	CC1=CC=C(C=C1)OC(=O)C2=C(C3=C(S2)N=CN(C3=O)C)C	314.361		chebi:36054		lincs	LSM-33255;	;formula	C16H14N2O3S
chebi:18489				(-)-jasmonyl-(S)-leucine		(-)-jasmonyl-(S)-leucine		chebi:24936		formula	
chebi:124442				1-[[(2S,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		VOLWMNYWHGFNTD-PMAPCBKXSA-N	484.589	C26H36N4O5	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO	InChI=1S/C26H36N4O5/c1-17-14-30(18(2)16-31)25(32)21-8-7-9-22(28(3)4)24(21)35-23(17)15-29(5)26(33)27-19-10-12-20(34-6)13-11-19/h7-13,17-18,23,31H,14-16H2,1-6H3,(H,27,33)/t17-,18-,23-/m1/s1				lincs	LSM-35884;	;formula	C26H36N4O5
chebi:10565				gamma-glutamyl-beta-cyanoalanine		N[C@@H](CCC(=O)N[C@@H](CC#N)C(O)=O)C(O)=O	243.21660	C9H13N3O5	InChI=1S/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)/t5-,6-/m0/s1	QUAADUAOVLZBJM-WDSKDSINSA-N	N-[(1S)-1-carboxy-2-cyanoethyl]-L-glutamine		chebi:46761		agr	IND20632297;	;kegg	C05711;	;formula	C9H13N3O5;	;cas	16051-95-9;	;reaxys	2419844;	;pmid	14254031
chebi:110027				1-[[(4S,5R)-8-(2-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		C25H34FN3O5S	CCCNC(=O)N(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=CC=C3F)[C@H](C)CO)C	InChI=1S/C25H34FN3O5S/c1-5-12-27-25(31)28(4)15-23-17(2)14-29(18(3)16-30)35(32,33)24-11-10-19(13-22(24)34-23)20-8-6-7-9-21(20)26/h6-11,13,17-18,23,30H,5,12,14-16H2,1-4H3,(H,27,31)/t17-,18+,23-/m0/s1	507.620	YZGVRROAGSWMNC-IXFSTUDKSA-N				lincs	LSM-21454;	;formula	C25H34FN3O5S
chebi:96352				1-[[(2R,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		C19H29BrN4O4	CCCNC(=O)N(C)C[C@H]1[C@@H](CN(C(=O)C2=CC(=CN=C2O1)Br)[C@H](C)CO)C	457.362	LKDAMHONCJEZRZ-IOASZLSFSA-N	InChI=1S/C19H29BrN4O4/c1-5-6-21-19(27)23(4)10-16-12(2)9-24(13(3)11-25)18(26)15-7-14(20)8-22-17(15)28-16/h7-8,12-13,16,25H,5-6,9-11H2,1-4H3,(H,21,27)/t12-,13-,16+/m1/s1		chebi:35618		lincs	LSM-7731;	;formula	C19H29BrN4O4
chebi:127263				(6S,7S,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-[oxo(2-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		417.501	PXGCQOQEEDCUOW-GPXNEJASSA-N	CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=CC=N4	InChI=1S/C25H27N3O3/c1-17(2)6-5-7-18-9-11-19(12-10-18)24-21-14-27(15-23(30)28(21)22(24)16-29)25(31)20-8-3-4-13-26-20/h3-4,8-13,17,21-22,24,29H,6,14-16H2,1-2H3/t21-,22+,24+/m1/s1	C25H27N3O3				lincs	LSM-38823;	;formula	C25H27N3O3
chebi:47937				alpha-D-glucosyl-(1->4)-alpha-D-mannose		C12H22O11	OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	342.29648	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11+,12-/m1/s1	4-O-alpha-D-glucopyranosyl-alpha-D-mannopyranose	GUBGYTABKSRVRQ-DKBJLJRDSA-N	alpha-D-glucopyranosyl-(1->4)-alpha-D-mannopyranose		chebi:47935		beilstein	6067391;	;formula	C12H22O11
chebi:96115				3-(1,3-benzodioxol-5-yl)-1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	592.665	C30H32N4O7S	OYKBHWDUAQJSNT-GGJMMHKRSA-N	InChI=1S/C30H32N4O7S/c1-20-16-34(21(2)18-35)42(37,38)29-9-6-23(5-4-22-10-12-31-13-11-22)14-27(29)41-28(20)17-33(3)30(36)32-24-7-8-25-26(15-24)40-19-39-25/h6-15,20-21,28,35H,16-19H2,1-3H3,(H,32,36)/t20-,21+,28+/m1/s1				lincs	LSM-7494;	;formula	C30H32N4O7S
chebi:96382				N-[[(2S,3S)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@H](C)CO	C28H33N3O6	InChI=1S/C28H33N3O6/c1-17-13-31(18(2)15-32)28(34)22-10-21(19-6-4-5-7-19)12-29-26(22)37-25(17)14-30(3)27(33)20-8-9-23-24(11-20)36-16-35-23/h6,8-12,17-18,25,32H,4-5,7,13-16H2,1-3H3/t17-,18+,25+/m0/s1	PGLSEMLPCXRKER-YYULODDRSA-N	507.579				lincs	LSM-7761;	;formula	C28H33N3O6
chebi:61367				7-tetradecenoic acid		Tetradec-7-ensaeure	acido 7-tetradecanoico	14:1, n-7	InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h7-8H,2-6,9-13H2,1H3,(H,15,16)	C14:1, n-7	C14H26O2	acide 7-tetradecenoique	omega7-myristoleic acid	226.35500	ZVXDGKJSUPWREP-UHFFFAOYSA-N	[H]C(CCCCCC)=C([H])CCCCCC(O)=O	tetradec-7-enoic acids	7-tetradecenoic acids	7-Tetradecensaeure	tetradec-7-enoic acid		chebi:36004		reaxys	8146988;	;formula	C14H26O2
chebi:42263				1,2-dimethoxyethane		Ethylenglykoldimethylether	90.12100	monoglyme	1,2-dimethoxyethane	Egdme	dme	COCCOC	CH3OCH2CH2OCH3	DME	glyme	C4H10O2	1,2-Dimethoxyethan	alpha,beta-dimethoxyethane	ethylene glycol dimethyl ether	XTHFKEDIFFGKHM-UHFFFAOYSA-N	InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3	1,2-DIMETHOXYETHANE	Dimethyl Cellosolve	2,5-dioxahexane	Ethylenglycoldimethylether		chebi:46786		wikipedia	1\,2-dimethoxyethane;	;beilstein	1209237;	;pdbechem	DXE;	;gmelin	1801;	;formula	C4H10O2;	;cas	110-71-4;	;pmid	18465765	15515094;	;reaxys	1209237
chebi:92842				3,4,5-trimethoxybenzoic acid 3-[4-[3-[oxo-(3,4,5-trimethoxyphenyl)methoxy]propyl]-1,4-diazepan-1-yl]propyl ester		COC1=CC(=CC(=C1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC	C31H44N2O10	InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3	QVZCXCJXTMIDME-UHFFFAOYSA-N	604.690		chebi:27115		lincs	LSM-3068;	;formula	C31H44N2O10
chebi:72421				lysophosphatidylserine 26:1(1-)		C32H61NO9P	634.8051	LPS 26:1	LPS(26:1)	Lyso-PS(26:1)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	lysophosphatidylserine(26:1)		chebi:68497		formula	C32H61NO9P
chebi:126609				(1S)-1'-[(3-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-N-propyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		AMRZZRHTSOWILQ-HSZRJFAPSA-N	C28H33FN4O4	CCCNC(=O)N1CC2(CCN(CC2)C(=O)C3=CC(=CC=C3)F)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC	InChI=1S/C28H33FN4O4/c1-3-11-30-27(36)33-17-28(9-12-32(13-10-28)26(35)18-5-4-6-19(29)14-18)24-21-8-7-20(37-2)15-22(21)31-25(24)23(33)16-34/h4-8,14-15,23,31,34H,3,9-13,16-17H2,1-2H3,(H,30,36)/t23-/m1/s1	508.585				lincs	LSM-38172;	;formula	C28H33FN4O4
chebi:81447				Istamycin C1		431.52700	C19H37N5O6	CCNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC=O)O1	HEQBQGYOPQNTBN-XIDLQPTCSA-N	InChI=1S/C19H37N5O6/c1-4-22-8-11-5-6-12(20)19(29-11)30-18-13(21)7-14(28-3)16(17(18)27)24(2)15(26)9-23-10-25/h10-14,16-19,22,27H,4-9,20-21H2,1-3H3,(H,23,25)/t11-,12+,13-,14-,16+,17+,18+,19+/m0/s1		chebi:24079		kegg	C17996;	;formula	C19H37N5O6
chebi:81368				Sinactine		C20H21NO4	InChI=1S/C20H21NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3	COc1cc2CCN3Cc4c5OCOc5ccc4CC3c2cc1OC	339.38500	UWEHVAXMSWXKRW-UHFFFAOYSA-N				cas	38853-67-7;	;kegg	C17898;	;formula	C20H21NO4
chebi:92550				N'-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methylidene]methanimidamide		CWHVUMNEZIBZFC-UHFFFAOYSA-N	InChI=1S/C16H16N2O2/c1-19-15-7-3-5-13(9-15)11-17-12-18-14-6-4-8-16(10-14)20-2/h3-12H,1-2H3	COC1=CC=CC(=C1)C=NC=NC2=CC(=CC=C2)OC	268.311	C16H16N2O2		chebi:51683		lincs	LSM-2687;	;formula	C16H16N2O2
chebi:2877				aspartame		InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1	1-methyl N-L-alpha-aspartyl-L-phenylalanate	3-Amino-N-(alpha-carboxyphenethyl)succinamic acid N-methyl ester	Asp-phe-ome	294.30320	3-Amino-N-(alpha-methoxycarbonylphenethyl) succinamic acid	L-Aspartyl-L-phenylalanine methyl ester	aspartam	C14H18N2O5	Aspartame	aspartamum	COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O	Aspartylphenylalanine methyl ester	IAOZJIPTCAWIRG-QWRGUYRKSA-N	aspartame	methyl L-alpha-aspartyl-L-phenylalaninate	aspartamo		chebi:46761	chebi:25248	chebi:33575		wikipedia	Aspartame;	;pdbechem	PME;	;kegg	C11045	D02381;	;formula	C14H18N2O5;	;beilstein	2223850;	;patent	US3492131;	;metacyc	CPD-5583;	;reaxys	2223850;	;cas	22839-47-0;	;hmdb	HMDB01894;	;drugbank	DB00168;	;pmid	24925367	24355796	25786106	25951455	24965331
chebi:67966				zeorin		444.73270	(6alpha)-hopane-6,22-diol	C30H52O2	KYBLAIAGFNCVHL-PMVHANJISA-N	CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](O)C[C@@]12C	A'-Neogammacerane-6,22-diol, (6alpha)-	InChI=1S/C30H52O2/c1-25(2)14-9-15-28(6)23-11-10-22-27(5)16-12-19(26(3,4)32)20(27)13-17-29(22,7)30(23,8)18-21(31)24(25)28/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24-,27-,28+,29+,30+/m0/s1				cas	22570-53-2;	;reaxys	2567368;	;formula	C30H52O2;	;pmid	21473608
chebi:34131				11,14,15-THETA		CCCCCC(O)C(O)\\C=C\\C(O)C\\C=C/C\\C=C/CCCC(O)=O	C20H34O5	YCFPVUKKIWMCJK-LTCHCNGXSA-N	11,14,15-THETA	(5Z,8Z,12E)-11,14,15-Trihydroxyicosa-5,8,12-trienoic acid	InChI=1S/C20H34O5/c1-2-3-9-13-18(22)19(23)16-15-17(21)12-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/b6-4-,10-7-,16-15+	(5Z,8Z,12E)-11,14,15-Trihydroxyeicosa-5,8,12-trienoic acid	354.482	11,14,15-Trihydroxyicosatrienoic acid		chebi:25029		kegg	C14814;	;formula	C20H34O5
chebi:74848		chebi:40781		pentan-1-amine		1-pentylamine	InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3	n-amylamine	Me(CH2)4NH2	norleucamine	1-pentanamine	87.16340	CCCCCN	monoamylamine	pentan-1-amine	N-amylamine	CH3(CH2)4NH2	n-AmNH2	1-aminopentane	C5H13N	DPBLXKKOBLCELK-UHFFFAOYSA-N	n-C5H11NH2	pentylamine	n-pentylamine		chebi:17062		wikipedia	Pentylamine;	;pdbechem	AML;	;formula	C5H13N;	;patent	CN101619025;	;cas	110-58-7;	;drugbank	DB02045;	;reaxys	505953;	;metacyc	CPD-3681;	;pmid	6106950	6136581
chebi:51805				imidurea		C11H16N8O8	N,N''-methylenebis(N'-(3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl)urea)	InChI=1S/C11H16N8O8/c20-2-18-4(6(22)16-10(18)26)14-8(24)12-1-13-9(25)15-5-7(23)17-11(27)19(5)3-21/h4-5,20-21H,1-3H2,(H2,12,14,24)(H2,13,15,25)(H,16,22,26)(H,17,23,27)	OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O	Germall 115	ZCTXEAQXZGPWFG-UHFFFAOYSA-N	N',N'''-methanediylbis{1-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]urea}	imidazolidinyl urea	methanebis(N,N'-(5-ureido-2,4-diketotetrahydroimidazole)-N,N-dimethylol)	388.29386				cas	39236-46-9;	;patent	US3248285;	;lincs	LSM-5114;	;beilstein	8731946;	;formula	C11H16N8O8
chebi:111114				N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C	531.728	VTJNXDUZLOWMHH-JTNFPWQOSA-N	InChI=1S/C30H49N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23-,28-/m1/s1	C30H49N3O5		chebi:24995		lincs	LSM-22557;	;formula	C30H49N3O5
chebi:64194				paroxetine maleate		(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidinium (2Z)-3-carboxyacrylate	(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine (2Z)-but-2-enedioate	C23H24FNO7	(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine maleate	trans-(-)-3-((1,3-Benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine maleate	InChI=1S/C19H20FNO3.C4H4O4/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;5-3(6)1-2-4(7)8/h1-6,9,14,17,21H,7-8,10-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,17-;/m0./s1	(-)-alpha-4-(4-Fluorophenyl)-3-(1,3-benzdioxolyl-(3))-oxymethyl piperidine maleate	OC(=O)\\C=C/C(O)=O.[H][C@]1(CCNC[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1	445.43760	AEIUZSKXSWGSRU-QXGDPHCHSA-N				cas	64006-44-6;	;patent	EP269303	EP1078925	US5874447	US6440459	US4745122;	;reaxys	14623212;	;formula	C23H24FNO7;	;drugbank	DB00715
chebi:35869				diarsenic(1+)		InChI=1S/As2/c1-2/q+1	diarsenic(1+)	IIVCFMLFAMWTJV-UHFFFAOYSA-N	As2	149.84320	As2(+)	[As]#[As+]	[As2](+)		chebi:35831		gmelin	404506;	;formula	As2
chebi:29545				Avermectin B2b monosaccharide		732.899	CO[C@H]1C[C@H](O[C@H]2[C@@H](C)\\C=C\\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\\C=C2/C)O[C@]2(C5)C[C@H](O)[C@H](C)[C@H](O2)C(C)C)[C@]34O)O[C@@H](C)[C@@H]1O	Avermectin B2b monosaccharide	C40H60O12	YIPLIYLHPUXRMG-XUSSLDSFSA-N	InChI=1S/C40H60O12/c1-20(2)35-24(6)30(41)18-39(52-35)17-28-15-27(51-39)13-12-22(4)36(50-32-16-31(46-8)34(43)25(7)48-32)21(3)10-9-11-26-19-47-37-33(42)23(5)14-29(38(44)49-28)40(26,37)45/h9-12,14,20-21,24-25,27-37,41-43,45H,13,15-19H2,1-8H3/b10-9+,22-12+,26-11+/t21-,24-,25-,27+,28-,29-,30-,31-,32-,33+,34-,35+,36-,37+,39-,40+/m0/s1				kegg	C11957;	;formula	C40H60O12
chebi:6935				Miglitol		Miglitol	OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	207.225	InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1	IBAQFPQHRJAVAV-ULAWRXDQSA-N	C8H17NO5				cas	72432-03-2;	;lincs	LSM-5559;	;kegg	D00625	C07708;	;formula	C8H17NO5
chebi:128144				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		INBITKGVNBCCNN-AOHZZOSCSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	C34H43N5O6	617.736	InChI=1S/C34H43N5O6/c1-23-20-39(24(2)22-40)34(43)29-19-28(37-32(41)26-10-14-35-15-11-26)8-9-30(29)45-25(3)7-5-6-18-44-31(23)21-38(4)33(42)27-12-16-36-17-13-27/h8-17,19,23-25,31,40H,5-7,18,20-22H2,1-4H3,(H,37,41)/t23-,24+,25+,31-/m1/s1		chebi:24995		lincs	LSM-39699;	;formula	C34H43N5O6
chebi:95460				2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-phenylphenyl)methyl]acetamide		CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6	DRCDGYYITPZHEH-FTOUHTJISA-N	InChI=1S/C35H35N3O5S/c1-38-30-15-14-27(19-33(39)36-21-23-9-11-25(12-10-23)24-6-3-2-4-7-24)43-32(30)22-42-31-16-13-26(18-29(31)35(38)41)37-34(40)20-28-8-5-17-44-28/h2-13,16-18,27,30,32H,14-15,19-22H2,1H3,(H,36,39)(H,37,40)/t27-,30-,32-/m1/s1	609.737	C35H35N3O5S				lincs	LSM-6839;	;formula	C35H35N3O5S
chebi:99775				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(pyridin-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		MKIQWJGRPCGZSV-VSZNYVQBSA-N	C19H29N3O4	CCNC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2CC3=CC=NC=C3)O	InChI=1S/C19H29N3O4/c1-2-21-19(24)9-16-3-4-17-18(26-16)13-25-12-15(23)11-22(17)10-14-5-7-20-8-6-14/h5-8,15-18,23H,2-4,9-13H2,1H3,(H,21,24)/t15-,16+,17+,18-/m1/s1	363.452		chebi:18000		lincs	LSM-11154;	;formula	C19H29N3O4
chebi:72816				L-alanyl-L-alanine		Ala-Ala	L-alanyl-L-alanine	C6H12N2O3	L-Ala-L-Ala	AA	DEFJQIDDEAULHB-IMJSIDKUSA-N	N-L-alanyl-L-alanine	C[C@H](N)C(=O)N[C@@H](C)C(O)=O	InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1	160.17110		chebi:46761		cas	1948-31-8;	;hmdb	HMDB28680;	;reaxys	1724813;	;formula	C6H12N2O3;	;pmid	19527037	23907883
chebi:58483				2-C-methyl-D-erythritol 2,4-cyclic diphosphate(2-)		C5H10O9P2	C[C@@]1(CO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O	276.07500	2-C-methyl-D-erythritol 2,4-cyclic diphosphate dianion	(6S,7R)-7-hydroxy-6-(hydroxymethyl)-6-methyl-1,3,5,2,4-trioxadiphosphocane-2,4-diolate 2,4-dioxide	InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/t4-,5+/m1/s1	SFRQRNJMIIUYDI-UHNVWZDZSA-L	2-C-methyl-D-erythritol 2,4-cyclic diphosphate				beilstein	9070121;	;formula	C5H10O9P2
chebi:109326				N'-(4-nitrophenyl)-9-oxo-3-bicyclo[3.3.1]nonanecarbohydrazide		InChI=1S/C16H19N3O4/c20-15-10-2-1-3-11(15)9-12(8-10)16(21)18-17-13-4-6-14(7-5-13)19(22)23/h4-7,10-12,17H,1-3,8-9H2,(H,18,21)	C1CC2CC(CC(C1)C2=O)C(=O)NNC3=CC=C(C=C3)[N+](=O)[O-]	QQICBDDTOCDQPL-UHFFFAOYSA-N	C16H19N3O4	317.340				lincs	LSM-20724;	;formula	C16H19N3O4
chebi:118630				2-(dimethylamino)-N-[(2S,3R,6S)-6-[2-[[(4-fluoroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]acetamide		396.457	InChI=1S/C19H29FN4O4/c1-24(2)11-18(26)23-16-8-7-15(28-17(16)12-25)9-10-21-19(27)22-14-5-3-13(20)4-6-14/h3-6,15-17,25H,7-12H2,1-2H3,(H,23,26)(H2,21,22,27)/t15-,16+,17+/m0/s1	CN(C)CC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CCNC(=O)NC2=CC=C(C=C2)F	C19H29FN4O4	HVYAXUQBEQKNPC-GVDBMIGSSA-N		chebi:22475		lincs	LSM-30079;	;formula	C19H29FN4O4
chebi:51763				cellocidin		2-butynediamide	Acetylenedicarboxylic acid diamide	Renamycin	but-2-ynediamide	InChI=1S/C4H4N2O2/c5-3(7)1-2-4(6)8/h(H2,5,7)(H2,6,8)	C4H4N2O2	JBTGHKUTYAMZEZ-UHFFFAOYSA-N	Acetylene dicarboxamide	Aquamycin	Lenamycin	NC(=O)C#CC(N)=O	Acetylendicarbonsaeureamid	Acetylenedicarboxamide	112.08684		chebi:51752	chebi:35779		beilstein	1756134;	;cas	543-21-5;	;pmid	711614	4736298	13563327	13563326;	;formula	C4H4N2O2;	;reaxys	1756134
chebi:5862				idazoxan		C11H12N2O2	HPMRFMKYPGXPEP-UHFFFAOYSA-N	204.226	idazoxano	idazoxan	O1C2=C(OC(C=3NCCN3)C1)C=CC=C2	4,5-dihydro-2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H-imidazole	Idazoxan	InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)	idazoxanum	idazoxane	2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole				beilstein	4187224;	;lincs	LSM-4350;	;kegg	C10968;	;formula	C11H12N2O2;	;cas	79944-58-4;	;patent	US2979511
chebi:92377				N-[6-[(2,6-difluorophenyl)sulfonylamino]hexyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide		WBDKGYJGOVJXCO-UHFFFAOYSA-N	490.544	C20H24F2N2O6S2	InChI=1S/C20H24F2N2O6S2/c21-16-6-5-7-17(22)20(16)32(27,28)24-11-4-2-1-3-10-23-31(25,26)15-8-9-18-19(14-15)30-13-12-29-18/h5-9,14,23-24H,1-4,10-13H2	C1COC2=C(O1)C=CC(=C2)S(=O)(=O)NCCCCCCNS(=O)(=O)C3=C(C=CC=C3F)F		chebi:35358		lincs	LSM-2464;	;formula	C20H24F2N2O6S2
chebi:30027				hexaamminecobalt(3+)		[Co(NH3)6](3+)	[NH3+][Co-3]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]	InChI=1S/Co.6H3N/h;6*1H3/q+3;;;;;;	hexaamminecobalt(III)	COBALT HEXAMMINE ION	DYLMFCCYOUSRTK-UHFFFAOYSA-N	COBALT HEXAMMINE(III)	161.11630	hexaamminecobalt(3+)	CoH18N6				pdbechem	NCO;	;formula	CoH18N6;	;gmelin	2585;	;drugbank	DB03350;	;pmid	7662593;	;molbase	80
chebi:25576				nonadienedioic acid		nonadienedioic acids		chebi:35692		formula	
chebi:16304		chebi:23330	chebi:14005	chebi:3786		cob(II)alamin		[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O	vitamin B-12r	InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1	Cob(II)alamin	C62H88CoN13O14P	Vitamin B12r	cob(II)alamin	ASARMUCNOOHMLO-DSRCUDDDSA-L	1329.34780		chebi:30411		cas	14463-33-3;	;kegg	C00541;	;gmelin	1243558;	;formula	C62H88CoN13O14P;	;come	MOL000033
chebi:81074				Genisteine		C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]2C1	alpha-Isosparteine	SLRCCWJSBJZJBV-NEXFUWMNSA-N	C15H26N2	234.38030	InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12?,13?,14-,15-/m1/s1	Genisteine-alkaloid				cas	446-95-7;	;kegg	C17418;	;formula	C15H26N2
chebi:35533				propanolamine		propanolamines	propanolamine		chebi:22478		formula	
chebi:100594				N-[(1S,3R,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C29H26F2N2O7	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=C(C=CC(=C6)F)F	InChI=1S/C29H26F2N2O7/c30-17-2-4-22(31)16(7-17)12-32-27(35)11-19-10-21-20-9-18(3-6-23(20)40-28(21)26(13-34)39-19)33-29(36)15-1-5-24-25(8-15)38-14-37-24/h1-9,19,21,26,28,34H,10-14H2,(H,32,35)(H,33,36)/t19-,21+,26+,28-/m1/s1	552.524	JRAPIMFHFBSUKE-GGUBSOLTSA-N				lincs	LSM-11968;	;formula	C29H26F2N2O7
chebi:114467				2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile		COC1=C(C=CC(=C1)C(C#N)N2C(CC(=N2)C3=CC=CC=C3)C4=CC=CC=C4)O	C24H21N3O2	383.443	LDPSJDUBOPDQBV-UHFFFAOYSA-N	InChI=1S/C24H21N3O2/c1-29-24-14-19(12-13-23(24)28)22(16-25)27-21(18-10-6-3-7-11-18)15-20(26-27)17-8-4-2-5-9-17/h2-14,21-22,28H,15H2,1H3		chebi:51683		lincs	LSM-25928;	;formula	C24H21N3O2
chebi:68595				telaprevir		Incivek	679.84930	(1S,3aR,6aS)-(2S)-2-cyclohexyl-N-(pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-((1S)-1-((cyclopropylamino)oxoacetyl)butyl)octahydrocyclopenta(c)pyrrole-1-carboxamide	InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1	VX 950	[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1	VX-950	(1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide	BBAWEDCPNXPBQM-GDEBMMAJSA-N	C36H53N7O6		chebi:25676		wikipedia	Telaprevir;	;kegg	D09012;	;hmdb	HMDB15616;	;formula	C36H53N7O6;	;cas	402957-28-2;	;patent	US2006276405	WO2006127289	WO2011103932	US2005197301	WO2005025517	US2006276407	US2006281688	US2007087973	US2006252698;	;reaxys	10511882;	;pmid	22383557	25017682	22404758	22423262	22471376	23016967	22169996	22439668	22039291	22222799	22511937	22515133	22902721	22345334	22506260	21884670	22954756	22095516	20945948	22806681	22180548	21940388	22537438	22642697	22889114	22239508	22212567
chebi:71542				(25S)-Delta(7)-dafachronate		Delta(7)-DA	Delta(7)-dafachronate	[H][C@@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC[C@H](C)C([O-])=O)[C@@]1(C)CCC(=O)C2	3-keto-7,(5alpha)-cholestenoate	SQTAVUCHOVVOFD-OBRBSRNPSA-M	(5alpha,25S)-3-oxocholest-7-en-26-oate	(25S)-3-keto-cholest-7-en-26-oate	C27H41O3	InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/p-1/t17-,18+,19+,22-,23+,24+,26+,27-/m1/s1	dafa#1(1-)	413.61260	dafa#1 anion	(25S)-Delta7-dafachronate		chebi:50160		pmid	20178781	16529801	21749634;	;formula	C27H41O3
chebi:116715				N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3-methyl-2-imidazo[4,5-b]pyridinyl)thio]acetamide		CXSSCPPYFDIMTE-UHFFFAOYSA-N	C18H17N5O2S2	CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NC4=C(N3C)N=CC=C4	399.493	InChI=1S/C18H17N5O2S2/c1-3-25-11-6-7-12-14(9-11)27-17(20-12)22-15(24)10-26-18-21-13-5-4-8-19-16(13)23(18)2/h4-9H,3,10H2,1-2H3,(H,20,22,24)				lincs	LSM-28168;	;formula	C18H17N5O2S2
chebi:47860				3-piperideine		1,2,5,6-tetrahydropyridine	C5H9N	1,2,3,6-tetrahydropyridine	Delta(3)-piperideine	InChI=1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2	83.13170	C1CC=CCN1	FTAHXMZRJCZXDL-UHFFFAOYSA-N		chebi:26145		cas	694-05-3;	;beilstein	103392;	;gmelin	25957;	;formula	C5H9N
chebi:21990				O(4')-glycosyl-L-tyrosine		O(4')-glycosyl-L-tyrosines	O4'-glycosyl-L-tyrosine		chebi:35272		formula	
chebi:27611		chebi:21033		D-gulose		D-gulo-hexose	180.15588	D-gulose	C6H12O6	D-Gul		chebi:17608	chebi:37691		cas	4205-23-6;	;formula	C6H12O6
chebi:88956				pyroglutamylglutamine		5-oxoprolylglutamine	257.244	C([C@H]1NC(CC1)=O)(=O)N[C@H](C(O)=O)CCC(=O)N	C10H15N3O5	InChI=1S/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)/t5-,6-/m0/s1	ILAITOFTZJRIFJ-WDSKDSINSA-N	5-oxo-L-prolyl-L-glutamine	L-p-Glu-L-Gln	Pyro-L-glutaminyl-L-glutamine	L-pyroglutamyl-L-glutamine	p-Glu-Gln		chebi:46761		hmdb	HMDB39229;	;pmid	21737939	8370638	22308371;	;formula	C10H15N3O5;	;reaxys	90754
chebi:122100				2-[(3,4-dichlorophenyl)methyl]-6-(2-phenylethenyl)-4,5-dihydropyridazin-3-one		359.250	C1CC(=O)N(N=C1C=CC2=CC=CC=C2)CC3=CC(=C(C=C3)Cl)Cl	UGQLQYCGDGFRJZ-UHFFFAOYSA-N	C19H16Cl2N2O	InChI=1S/C19H16Cl2N2O/c20-17-10-7-15(12-18(17)21)13-23-19(24)11-9-16(22-23)8-6-14-4-2-1-3-5-14/h1-8,10,12H,9,11,13H2		chebi:23697		lincs	LSM-33543;	;formula	C19H16Cl2N2O
chebi:67856				pescaprein XXVI		InChI=1S/C69H110O25/c1-10-12-14-15-17-21-29-35-47(71)89-63-62(94-65-53(77)51(75)49(73)39(5)81-65)58(91-66-54(78)59(56(41(7)83-66)90-64(80)38(3)4)88-48(72)37-36-44-30-25-23-26-31-44)43(9)85-69(63)92-57-42(8)84-67-55(79)60(57)87-46(70)34-28-22-19-16-18-20-27-33-45(32-24-13-11-2)86-68-61(93-67)52(76)50(74)40(6)82-68/h23,25-26,30-31,36-43,45,49-63,65-69,73-79H,10-22,24,27-29,32-35H2,1-9H3/b37-36+/t39-,40+,41-,42-,43-,45-,49-,50-,51+,52-,53+,54+,55+,56-,57-,58-,59-,60-,61+,62+,63+,65-,66-,67-,68-,69-/m0/s1	1339.59670	ZBJCKZGRNIECHV-XCUAYSHFSA-N	C69H110O25	CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)\\C=C\\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O		chebi:63944	chebi:87658	chebi:36087		reaxys	21523281;	;formula	C69H110O25;	;pmid	21338052
chebi:20655				5alpha-poriferastane		[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@H](CC)C(C)C	400.72318	C29H52	InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22+,23-,24+,25-,26+,27+,28+,29-/m1/s1	5alpha-poriferastane	GKBHKNPLNHLYHT-OHWAHKCESA-N		chebi:26211		beilstein	3204921;	;formula	C29H52
chebi:97978				2-[(2R,3S,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		InChI=1S/C24H27N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-11,15,18-19,22,28H,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18-,19-,22-/m0/s1	UDMIDSQAUXVXMN-BCSOYYNPSA-N	453.489	C24H27N3O6	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4				lincs	LSM-9357;	;formula	C24H27N3O6
chebi:90286				STAT3 inhibitor peptide		1958.328	N(C([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC([C@@H]1CCCN1)=O)CC=2C=CC(=CC2)OP(=O)(O)O)CC(C)C)CCCCN)=O)[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@@H](CC(C)C)C(N3[C@@H](CCC3)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(N4[C@@H](CCC4)C(=O)O)=O)C)=O)C)CC(C)C)CC(C)C)C(C)C)=O)=O)CC(C)C)=O)C(C)C)C)C)=O)CCCCN)=O)[C@H](O)C	HOHAPMKVMBAUGG-SBEAHFELSA-N	H-Pro-Tyr-(PO3H2)-Leu-Lys-Thr-Lys-Ala-Ala-Val-Leu-Leu-Pro-Val-Leu-Leu-Ala-Ala-Pro-OH	L-prolyl-O-phosphono-L-tyrosyl-L-leucyl-L-lysyl-L-threonyl-L-lysyl-L-alanyl-L-alanyl-L-valyl-L-leucyl-L-leucyl-L-prolyl-L-valyl-L-leucyl-L-leucyl-L-alanyl-L-alanyl-L-proline	InChI=1S/C92H157N20O24P/c1-47(2)41-64(81(120)98-55(16)76(115)99-57(18)90(129)112-40-26-31-71(112)92(131)132)102-83(122)66(43-49(5)6)105-88(127)73(53(13)14)109-86(125)70-30-25-39-111(70)91(130)69(45-51(9)10)107-84(123)67(44-50(7)8)106-87(126)72(52(11)12)108-77(116)56(17)96-75(114)54(15)97-79(118)62(27-20-22-36-93)101-89(128)74(58(19)113)110-80(119)63(28-21-23-37-94)100-82(121)65(42-48(3)4)103-85(124)68(104-78(117)61-29-24-38-95-61)46-59-32-34-60(35-33-59)136-137(133,134)135/h32-35,47-58,61-74,95,113H,20-31,36-46,93-94H2,1-19H3,(H,96,114)(H,97,118)(H,98,120)(H,99,115)(H,100,121)(H,101,128)(H,102,122)(H,103,124)(H,104,117)(H,105,127)(H,106,126)(H,107,123)(H,108,116)(H,109,125)(H,110,119)(H,131,132)(H2,133,134,135)/t54-,55-,56-,57-,58+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1	PY(p)LKTKAAVLLPVLLAAP	ProTyr(PO3H2)LeuLysThrLysAlaAlaValLeuLeuProValLeuLeuAlaAlaPro	L-Pro-L-Tyr-(PO3H2)-L-Leu-L-Lys-L-Thr-L-Lys-L-Ala-L-Ala-L-Val-L-Leu-L-Leu-L-Pro-L-Val-L-Leu-L-Leu-L-Ala-L-Ala-L-Pro	C92H157N20O24P	Pro-Tyr-(PO3H2)-Leu-Lys-Thr-Lys-Ala-Ala-Val-Leu-Leu-Pro-Val-Leu-Leu-Ala-Ala-Pro		chebi:15841		pmid	23884942;	;formula	C92H157N20O24P
chebi:116144				8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)thio]quinoline		CN1C(=NC(=N1)[N+](=O)[O-])SC2=CC=CC3=C2N=CC=C3	C12H9N5O2S	GHHDGOWHHDYBAW-UHFFFAOYSA-N	InChI=1S/C12H9N5O2S/c1-16-12(14-11(15-16)17(18)19)20-9-6-2-4-8-5-3-7-13-10(8)9/h2-7H,1H3	287.299		chebi:35683		lincs	LSM-27600;	;formula	C12H9N5O2S
chebi:117096				2,2-diphenylacetic acid (2,6-dimethylphenyl) ester		JZUOYRVYBNOGRQ-UHFFFAOYSA-N	CC1=C(C(=CC=C1)C)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3	InChI=1S/C22H20O2/c1-16-10-9-11-17(2)21(16)24-22(23)20(18-12-5-3-6-13-18)19-14-7-4-8-15-19/h3-15,20H,1-2H3	C22H20O2	316.394				lincs	LSM-28543;	;formula	C22H20O2
chebi:89170				DG(18:3(6Z,9Z,12Z)/18:2(9Z,12Z)/0:0)		1-g-Linolenoyl-2-linoleoyl-sn-glycerol	DG(36:5)	DAG(36:5)	614.940	DAG(18:3w6/18:2w6)	DG(18:3n6/18:2n6)	Diacylglycerol	Diglyceride	DG(18:3/18:2)	DAG(18:3n6/18:2n6)	DAG(18:3/18:2)	Diacylglycerol(36:5)	Diacylglycerol(18:3n6/18:2n6)	(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate	C39H66O5	InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23,25,37,40H,3-10,15-16,21-22,24,26-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-/t37-/m0/s1	1-gamma-Linolenoyl-2-linoleoyl-sn-glycerol	NEYUIEVYOYUWGW-AGNGCCSQSA-N	Diacylglycerol(18:3w6/18:2w6)	Diacylglycerol(18:3/18:2)	DG(18:3w6/18:2w6)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O		chebi:18035		hmdb	HMDB07277;	;pmid	20671299;	;formula	C39H66O5
chebi:124276				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		InChI=1S/C24H32N4O6S/c1-16-13-28(17(2)15-29)23(30)12-19-11-20(26-24(31)18-7-9-25-10-8-18)5-6-21(19)34-22(16)14-27(3)35(4,32)33/h5-11,16-17,22,29H,12-15H2,1-4H3,(H,26,31)/t16-,17+,22-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	BHBSJGZZHOSEPA-HYFFOGBASA-N	504.601	C24H32N4O6S		chebi:25529		lincs	LSM-35718;	;formula	C24H32N4O6S
chebi:103323				LSM-14667		499.562	InChI=1S/C28H29N5O4/c1-3-7-19-10-11-23-24-20(15-32(23)27(19)36)21(16-34)25(33(24)28(37)22-14-29-12-13-30-22)26(35)31-17(2)18-8-5-4-6-9-18/h3-14,17,20-21,24-25,34H,15-16H2,1-2H3,(H,31,35)/t17-,20+,21+,24-,25+/m1/s1	GAGDVGIWPFJCDU-SBFQEZKYSA-N	CC=CC1=CC=C2[C@H]3[C@@H](CN2C1=O)[C@@H]([C@H](N3C(=O)C4=NC=CN=C4)C(=O)N[C@H](C)C5=CC=CC=C5)CO	C28H29N5O4		chebi:22475		lincs	LSM-14667;	;formula	C28H29N5O4
chebi:95243				1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-bromophenyl)methylideneamino]-5-(1-pyrrolidinylmethyl)-4-triazolecarboxamide		C17H18BrN9O2	AFJWJNWNXFMXPZ-UHFFFAOYSA-N	460.288	InChI=1S/C17H18BrN9O2/c18-12-6-2-1-5-11(12)9-20-22-17(28)14-13(10-26-7-3-4-8-26)27(25-21-14)16-15(19)23-29-24-16/h1-2,5-6,9H,3-4,7-8,10H2,(H2,19,23)(H,22,28)	C1CCN(C1)CC2=C(N=NN2C3=NON=C3N)C(=O)NN=CC4=CC=CC=C4Br				lincs	LSM-6563;	;formula	C17H18BrN9O2
chebi:95660				(2R,3R)-8-(1-cyclopentenyl)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		467.577	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)CC4=CC=CC=C4F)[C@@H](C)CO	UPQGSBDKNNCSHF-WYEJZRMESA-N	C27H34FN3O3	InChI=1S/C27H34FN3O3/c1-18-14-31(19(2)17-32)27(33)23-12-22(20-8-4-5-9-20)13-29-26(23)34-25(18)16-30(3)15-21-10-6-7-11-24(21)28/h6-8,10-13,18-19,25,32H,4-5,9,14-17H2,1-3H3/t18-,19+,25+/m1/s1				lincs	LSM-7039;	;formula	C27H34FN3O3
chebi:93882				4-[methyl-(phenylmethyl)amino]-1-phenylbutane-1,3-diol		VBJQDHGYODLBBC-UHFFFAOYSA-N	285.381	CN(CC1=CC=CC=C1)CC(CC(C2=CC=CC=C2)O)O	InChI=1S/C18H23NO2/c1-19(13-15-8-4-2-5-9-15)14-17(20)12-18(21)16-10-6-3-7-11-16/h2-11,17-18,20-21H,12-14H2,1H3	C18H23NO2				lincs	LSM-4456;	;formula	C18H23NO2
chebi:119730				(2R)-2-[(4S,5S)-8-(3-methoxyphenyl)-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C28H35N3O5S	InChI=1S/C28H35N3O5S/c1-20-16-31(21(2)19-32)37(33,34)28-9-8-24(23-6-5-7-25(14-23)35-4)15-26(28)36-27(20)18-30(3)17-22-10-12-29-13-11-22/h5-15,20-21,27,32H,16-19H2,1-4H3/t20-,21+,27+/m0/s1	525.662	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	RUWJTSGBQQPZMY-FYQCMVGJSA-N		chebi:51683		lincs	LSM-31174;	;formula	C28H35N3O5S
chebi:48943				isobutyraldehyde		C4H8O	InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3	72.10572	2-methylpropanal	isobutylaldehyde	2-methylpropionaldehyde	[H]C(=O)C(C)C	isobutanal	AMIMRNSIRUDHCM-UHFFFAOYSA-N	alpha-methylpropionaldehyde	isobutyric aldehyde		chebi:26282		wikipedia	Isobutyraldehyde;	;beilstein	605330;	;hmdb	HMDB31243;	;gmelin	1658;	;formula	C4H8O;	;cas	78-84-2;	;patent	WO2013192237;	;reaxys	605330;	;metacyc	CPD-7000;	;pmid	22974724	24397404	22731523
chebi:29098		chebi:13421	chebi:26471		nucleoside Q		Q	queosine		chebi:50660		
chebi:62021				[3)-beta-D-ribosyl-(1->1)-D-ribitol-5-P-(O->]3		PRP3	OC[C@H]1O[C@@H](OC[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O[C@H]2[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O[C@H]3[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H]1O	C30H59O34P3	NREIOERVEJDBJP-KFDLCVIWSA-N	1056.69030	InChI=1S/C30H59O34P3/c31-1-16-22(43)23(44)28(60-16)54-4-10(34)20(41)14(38)8-58-66(50,51)64-27-18(3-33)62-30(25(27)46)56-6-12(36)21(42)15(39)9-59-67(52,53)63-26-17(2-32)61-29(24(26)45)55-5-11(35)19(40)13(37)7-57-65(47,48)49/h10-46H,1-9H2,(H,50,51)(H,52,53)(H2,47,48,49)/t10-,11-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+/m0/s1				pmid	9076509;	;formula	C30H59O34P3
chebi:120781				N-(3,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl]thio]acetamide		411.519	InChI=1S/C22H25N3O3S/c1-15-7-10-18(13-16(15)2)23-20(26)14-29-22-25-24-21(28-22)6-4-5-17-8-11-19(27-3)12-9-17/h7-13H,4-6,14H2,1-3H3,(H,23,26)	PKJYYOGRHWGJBE-UHFFFAOYSA-N	C22H25N3O3S	CC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(O2)CCCC3=CC=C(C=C3)OC)C		chebi:13248		lincs	LSM-32223;	;formula	C22H25N3O3S
chebi:72309				globostellatate D(1-)		(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-hydroxy-3-[(3E,5E,7E)-10-hydroxy-9-methoxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylate	SZHMATBACCQYNZ-LMRICTRBSA-M	[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\\C3=C(C)/C=C/C=C(C)/C=C/C(OC)C(C)(C)O)[C@@]1(C)CC[C@@H](O)[C@]2(C)C([O-])=O	InChI=1S/C31H46O6/c1-19(12-13-25(37-8)28(3,4)36)10-9-11-20(2)26-21(32)18-23-29(5)17-15-24(33)31(7,27(34)35)22(29)14-16-30(23,26)6/h9-13,22-25,33,36H,14-18H2,1-8H3,(H,34,35)/p-1/b11-9+,13-12+,19-10+,26-20+/t22-,23+,24-,25?,29+,30+,31-/m1/s1	C31H45O6	513.68540		chebi:35902		formula	C31H45O6
chebi:59783				2-hydroxy-4-methylvaleric acid		Leucic acid	alpha-Hydroxyisocaproic acid	leucinic acid	LVRFTAZAXQPQHI-UHFFFAOYSA-N	2-hydroxy-4-methylpentanoic acid	2-hydroxyisohexanoic acid	132.158	C(C(C(O)=O)O)C(C)C	C6H12O3	2-hydroxyisocaproic acid	InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)		chebi:35819	chebi:10283		hmdb	HMDB00665;	;formula	C6H12O3;	;lipid_maps_instance	LMFA01050381;	;cas	498-36-2;	;pmid	6467607	17439666	4018104	6688766;	;reaxys	1721733
chebi:113423				3-fluoro-N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)N=N2)[C@@H](C)CO	InChI=1S/C22H32FN5O5S/c1-16-11-28(17(2)14-29)22(30)8-5-9-27-12-19(24-25-27)15-33-21(16)13-26(3)34(31,32)20-7-4-6-18(23)10-20/h4,6-7,10,12,16-17,21,29H,5,8-9,11,13-15H2,1-3H3/t16-,17-,21-/m0/s1	C22H32FN5O5S	497.585	HYLLQKBLPQWSSO-FIKGOQFSSA-N		chebi:24995		lincs	LSM-24833;	;formula	C22H32FN5O5S
chebi:59399				glutathione amide		L-gamma-glutamyl-L-cysteinylglycine amide	GASH	C10H18N4O5S	InChI=1S/C10H18N4O5S/c11-5(10(18)19)1-2-8(16)14-6(4-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/t5-,6-/m0/s1	L-gamma-glutamyl-L-cysteinylglycinamide	FBCIXVYKFFJYFT-WDSKDSINSA-N	306.33900	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(O)=O		chebi:47923	chebi:35735		cas	82147-51-1;	;beilstein	9653842;	;pmid	11399772	8755912;	;formula	C10H18N4O5S
chebi:110910				4-[[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid		JGZXBABAHUXSMS-DLWGQWRRSA-N	InChI=1S/C32H47N3O6/c1-22-18-35(23(2)21-36)31(37)28-17-27(33(4)5)14-15-29(28)41-24(3)9-7-8-16-40-30(22)20-34(6)19-25-10-12-26(13-11-25)32(38)39/h10-15,17,22-24,30,36H,7-9,16,18-21H2,1-6H3,(H,38,39)/t22-,23+,24+,30-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O	569.733	C32H47N3O6		chebi:24995		lincs	LSM-22354;	;formula	C32H47N3O6
chebi:15347		chebi:40571	chebi:2398	chebi:13708	chebi:22182		acetone		propan-2-one	Acetone	Azeton	2-Propanone	dimethylketone	beta-Ketopropane	dimethylcetone	ACETONE	CSCPPACGZOOCGX-UHFFFAOYSA-N	Pyroacetic ether	Propanon	propanone	Dimethylketon	methyl ketone	Aceton	Dimethyl ketone	58.07914	InChI=1S/C3H6O/c1-3(2)4/h1-2H3	C3H6O	acetone	CC(C)=O		chebi:51867	chebi:26292		wikipedia	Acetone;	;um-bbd_compid	c0556;	;pdbechem	ACN;	;kegg	D02311	C00207;	;formula	C3H6O;	;beilstein	635680;	;metacyc	ACETONE;	;reaxys	635680;	;cas	67-64-1;	;hmdb	HMDB01659;	;gmelin	1466;	;pmid	17190852	17347819
chebi:126881				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methoxybenzenesulfonamide		643.795	InChI=1S/C36H41N3O6S/c1-25-21-39(26(2)24-40)36(41)33-20-30(37-46(42,43)32-17-15-31(44-4)16-18-32)14-19-34(33)45-35(25)23-38(3)22-27-10-12-29(13-11-27)28-8-6-5-7-9-28/h5-20,25-26,35,37,40H,21-24H2,1-4H3/t25-,26-,35-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO	C36H41N3O6S	DUJVVSYLOOHDFD-UXVOWUFOSA-N				lincs	LSM-38444;	;formula	C36H41N3O6S
chebi:47861				dioxidofluorate(1-)		fluoroniumdiolate	OFO(-)	CIFGGXCWBKFDEW-UHFFFAOYSA-N	[O-][F+][O-]	FO2	[FO2](-)	InChI=1S/FO2/c2-1-3/q-1	dioxidofluorate(1-)	50.99720				gmelin	1146747;	;formula	FO2
chebi:78550				(3Z,6Z)-dodecadienoyl-CoA(4-)		941.77500	KEPSPLQXVPROMK-ASJCJLDXSA-J	InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,11-12,20-22,26-28,32,43-44H,4-7,10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b9-8-,12-11-/t22-,26-,27-,28+,32-/m1/s1	CCCCC\\C=C/C\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	cis,cis-dodeca-3,6-dienoyl-CoA(4-)	C33H50N7O17P3S		chebi:77330	chebi:90546		formula	C33H50N7O17P3S
chebi:77957				m-fluoro-L-phenylalanine		InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1	C9H10FNO2	183.17960	3-fluoro-L-phenylalanine	N[C@@H](Cc1cccc(F)c1)C(O)=O	3-fluorophenylalanine	VWHRYODZTDMVSS-QMMMGPOBSA-N	m-fluorophenylalanine		chebi:83822		reaxys	2725762;	;formula	C9H10FNO2;	;pmid	6644741	2073098
chebi:93775				2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]pentanedioic acid		CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)	454.440	C20H22N8O5	FBOZXECLQNJBKD-UHFFFAOYSA-N		chebi:37445		lincs	LSM-4285;	;formula	C20H22N8O5
chebi:35710				pinane		CC1CCC2CC1C2(C)C	2,6,6-trimethylbicyclo[3.1.1]heptane	C10H18	138.24992	XOKSLPVRUOBDEW-UHFFFAOYSA-N	InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3	pinane	dihydropinene				cas	473-55-2;	;beilstein	1847301;	;reaxys	1847301;	;formula	C10H18;	;lipid_maps_instance	LMPR0102120026
chebi:126065				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide		QTKSJTZHLLMPJE-PNLZDCPESA-N	461.576	InChI=1S/C23H31N3O5S/c1-16-14-26(17(2)15-27)23(28)12-18-11-19(9-10-21(18)31-22(16)13-24-3)25-32(29,30)20-7-5-4-6-8-20/h4-11,16-17,22,24-25,27H,12-15H2,1-3H3/t16-,17-,22+/m0/s1	C23H31N3O5S	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CNC)[C@@H](C)CO		chebi:35358		lincs	LSM-37632;	;formula	C23H31N3O5S
chebi:96989				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		430.545	InChI=1S/C22H34N6O3/c1-17-11-28(18(2)15-29)22(30)7-5-9-27-13-20(24-25-27)16-31-21(17)14-26(3)12-19-6-4-8-23-10-19/h4,6,8,10,13,17-18,21,29H,5,7,9,11-12,14-16H2,1-3H3/t17-,18+,21-/m1/s1	C22H34N6O3	QSHHTQCGWZKCKD-LVCYWYKZSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CN=CC=C3)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8368;	;formula	C22H34N6O3
chebi:40873				N-methyl-N(alpha)-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]-L-phenylalaninamide		[H]Sc1nnc(s1)N([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	C13H15N5O2S2	InChI=1S/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m0/s1	2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METHYL-3-PHENYL-PROPIONAMIDE	N-methyl-Nalpha-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]-L-phenylalaninamide	RKWXKADYTDWZIJ-VIFPVBQESA-N	337.42270				pdbechem	ATT;	;formula	C13H15N5O2S2
chebi:15567		chebi:10832	chebi:18518	chebi:167		(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid		BYPXGAVDTZXOLE-WHFBIAKZSA-N	O[C@H]1CC[C@@H](CC1=O)C(O)=O	InChI=1S/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/t4-,5-/m0/s1	(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid	(1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate	C7H10O4	158.15190	(1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate		chebi:35970	chebi:47881		kegg	C04670;	;formula	C7H10O4
chebi:67485				alpha,gamma-onoceradienediol		InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h10,21-26,31-32H,1,9,11-18H2,2-8H3/t21-,22-,23-,24-,25-,26-,29+,30+/m0/s1	LJBIXHWCFRRBCN-IHIDZKKCSA-N	C30H50O2	(2S,4aR,5S,8aR)-5-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}-1,1,4a,6-tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol	CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C	442.71680				reaxys	5626963;	;formula	C30H50O2;	;pmid	21401117
chebi:59973				1-(L-norleucin-6-yl)pyrraline		Pyrraline	pyrraline-lysine	2-Amino-6-(2-formyl-5-hydroxymethylpyrrol-1-yl)hexanoic acid	epsilon-L-lysylpyrraline	6-[2-formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]-L-norleucine	(S)-alpha-amino-2-formyl-5-(hydroxymethyl)-1H-pyrrole-1-hexanoic acid	N[C@@H](CCCCn1c(CO)ccc1C=O)C(O)=O	epsilon-lysylpyrraline	2-Formyl-5-(hydroxymethyl)pyrrole-1-norleucine	InChI=1S/C12H18N2O4/c13-11(12(17)18)3-1-2-6-14-9(7-15)4-5-10(14)8-16/h4-5,7,11,16H,1-3,6,8,13H2,(H,17,18)/t11-/m0/s1	epsilon-L-lysyl pyrraline	epsilon-[2-formyl-5-(hydroxymethyl)pyrrole-1-yl]-L-norleucine	VTYFITADLSVOAS-NSHDSACASA-N	254.28230	epsilon-pyrraline	C12H18N2O4	L-lysyl pyrraline	2-Fhmpn		chebi:131546	chebi:83822		beilstein	7096285;	;cas	74509-14-1;	;reaxys	7096285;	;formula	C12H18N2O4;	;pmid	1556177	2917974
chebi:74720				N(7)-methylguanosine 5'-phosphate		5'-O-(hydroxyphosphinato)-7-methylguanosine	InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/t4-,6-,7-,10-/m1/s1	AOKQNZVJJXPUQA-KQYNXXCUSA-N	C11H16N5O8P	377.24720	7-methylguanosine 5'-phosphate	C[n+]1cn([C@@H]2O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12		chebi:37121		reaxys	3576465;	;formula	C11H16N5O8P
chebi:86704				lignin cw compound-2		InChI=1S/C21H28O8/c1-12(23)14-9-17(27-4)21(18(10-14)28-5)29-19(11-22)20(24)13-6-7-15(25-2)16(8-13)26-3/h6-10,12,19-20,22-24H,11H2,1-5H3	JWCHFPYWJINWBX-UHFFFAOYSA-N	C21H28O8	CC(C1=CC(=C(C(=C1)OC)OC(CO)C(C=2C=CC(=C(C2)OC)OC)O)OC)O	408.178417856				formula	C21H28O8
chebi:28474		chebi:10558	chebi:24187		gamma-amino-gamma-cyanobutanoic acid		4-amino-4-cyanobutyric acid	4-amino-4-cyanobutanoic acid	C5H8N2O2	gamma-Amino-gamma-cyanobutanoate	InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)	128.12930	4-Amino-4-cyanobutanoic acid	NC(CCC(O)=O)C#N	DXWQLTOXWVWMOH-UHFFFAOYSA-N		chebi:33707	chebi:80291	chebi:25384		cas	14046-56-1;	;beilstein	2960649;	;kegg	C05715;	;formula	C5H8N2O2;	;lipid_maps_instance	LMFA01100037
chebi:30306		chebi:11167	chebi:29459		1,3-dihydroxy-N-methylacridone		InChI=1S/C14H11NO3/c1-15-10-5-3-2-4-9(10)14(18)13-11(15)6-8(16)7-12(13)17/h2-7,16-17H,1H3	GDALETGZDYOOGB-UHFFFAOYSA-N	1,3-dihydroxy-10-methylacridin-9(10H)-one	Cn1c2ccccc2c(=O)c2c(O)cc(O)cc12	C14H11NO3	1,3-Dihydroxy-N-methyl-acridone	241.24208				cas	28333-02-0;	;kegg	C12093;	;formula	C14H11NO3
chebi:96118				(2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@H]1CN(C)CC3CCOCC3)[C@@H](C)CO	459.579	AEYCXANGZGGWKX-KCESLBEFSA-N	InChI=1S/C25H37N3O5/c1-17-13-28(18(2)16-29)25(31)22-11-21(6-5-19(3)30)12-26-24(22)33-23(17)15-27(4)14-20-7-9-32-10-8-20/h11-12,17-20,23,29-30H,7-10,13-16H2,1-4H3/t17-,18+,19-,23+/m1/s1	C25H37N3O5		chebi:35618		lincs	LSM-7497;	;formula	C25H37N3O5
chebi:47824				(1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcalciol		DLAROWCGUOELFW-MSGYDIBBSA-N	356.54144	InChI=1S/C24H36O2/c1-5-7-16(2)21-11-12-22-18(8-6-13-24(21,22)4)9-10-19-14-20(25)15-23(26)17(19)3/h5,9-10,16,20-23,25-26H,1,3,6-8,11-15H2,2,4H3/b18-9+,19-10-/t16-,20-,21-,22+,23+,24-/m1/s1	C24H36O2	(1S,3R,5Z,7E)-9,10-secochola-5,7,10,23-tetraene-1,3-diol	25,26,27-trinor-23-ene-1alpha(OH)D3	[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC=C	(1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcholecalciferol	25,26,27-trinor-23-ene-1alpha-hydroxyvitamin D3				beilstein	10493197;	;formula	C24H36O2
chebi:102513				(2R,3R,3aS,9bS)-N-(cyclopropylmethyl)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-1-methylsulfonyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C24H29N3O6S/c1-33-20-6-4-3-5-15(20)16-9-10-19-21-17(12-26(19)24(16)30)18(13-28)22(27(21)34(2,31)32)23(29)25-11-14-7-8-14/h3-6,9-10,14,17-18,21-22,28H,7-8,11-13H2,1-2H3,(H,25,29)/t17-,18-,21+,22-/m1/s1	COC1=CC=CC=C1C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4S(=O)(=O)C)C(=O)NCC5CC5)CO	C24H29N3O6S	487.571	WJZKQLYLFQXOJV-RPHTVSPISA-N				lincs	LSM-13862;	;formula	C24H29N3O6S
chebi:19775		chebi:241750		quinaldate		InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)/p-1	quinaldate	LOAUVZALPPNFOQ-UHFFFAOYSA-M	172.16070	[O-]C(=O)c1ccc2ccccc2n1	quinaldate(1-)	C10H6NO2	quinoline-2-carboxylate	quinaldate anion		chebi:38773		beilstein	3905706	329846;	;reaxys	3905706;	;formula	172.16070	C10H6NO2
chebi:97821				2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-phenylphenyl)methyl]acetamide		CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6	DRCDGYYITPZHEH-FRVZOEQDSA-N	InChI=1S/C35H35N3O5S/c1-38-30-15-14-27(19-33(39)36-21-23-9-11-25(12-10-23)24-6-3-2-4-7-24)43-32(30)22-42-31-16-13-26(18-29(31)35(38)41)37-34(40)20-28-8-5-17-44-28/h2-13,16-18,27,30,32H,14-15,19-22H2,1H3,(H,36,39)(H,37,40)/t27-,30+,32-/m1/s1	609.737	C35H35N3O5S				lincs	LSM-9200;	;formula	C35H35N3O5S
chebi:131651				2-(phosphinatomethylidene)succinate(3-)		InChI=1S/C5H7O6P/c6-4(7)1-3(5(8)9)2-12(10)11/h2,12H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-3/b3-2-	C5H4O6P	191.056	2-(phosphinatomethylidene)butanedioate	C(/C(=C/P([O-])=O)/C([O-])=O)C([O-])=O	2-(phosphinatomethylidene)butanedioate(3-)	UMYBWZRTMKDYRF-IHWYPQMZSA-K	(2Z)-2-{[oxido(oxo)-lambda(5)-phosphanyl]methylidene}butanedioate		chebi:35693		metacyc	CPD-18932;	;formula	C5H4O6P
chebi:53169				safranal		SGAWOGXMMPSZPB-UHFFFAOYSA-N	2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde	2,6,6-Trimethylcyclohexa-1,3-dienyl methanal	1,1,3-Trimethyl-2-formylcyclohexa-2,4-diene	C10H14O	2,6,6-trimethyl-1,3-cyclohexadiene-1-carboxaldehyde	CC1=C(C=O)C(C)(C)CC=C1	Dehydro-beta-cyclocitral	InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3	150.21760	(2,6,6-Trimethylcyclohexa-1,3-dienyl)methanal				cas	116-26-7;	;kegg	C17062;	;formula	C10H14O
chebi:72623				7-HDoHE		344.48770	(4Z,8E,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoic acid	(+/-)-7-hydroxy-4Z,8E,10Z,13Z,16Z,19Z-docosahexaenoic acid	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C=C/C(O)C\\C=C/CCC(O)=O	InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+	C22H32O3	(+/-)-7-HDoHE	OZXAIGIRPOOJTI-XJAVJPOHSA-N		chebi:72790		formula	C22H32O3;	;lipid_maps_instance	LMFA04000025
chebi:82785				GA5-Ag NP		gum arabic (5 nm)-coated Ag nanoparticle	GA5-Ag NPs	gum arabic (5 nm)-coated Ag nanoparticles		chebi:82781		pmid	22148238
chebi:65916				FR901465		InChI=1S/C27H41NO9/c1-15(8-11-22-24(31)27(14-34-27)25(32)26(6,33)37-22)7-10-21-16(2)13-20(18(4)36-21)28-23(30)12-9-17(3)35-19(5)29/h7-9,11-12,16-18,20-22,24-25,31-33H,10,13-14H2,1-6H3,(H,28,30)/b11-8+,12-9-,15-7+/t16-,17-,18+,20+,21-,22+,24+,25-,26-,27+/m0/s1	(2S,3Z)-5-{[(2R,3R,5S,6S)-2,5-dimethyl-6-{(2E,4E)-3-methyl-5-[(3R,4R,5R,7S,8R)-4,7,8-trihydroxy-7-methyl-1,6-dioxaspiro[2.5]oct-5-yl]penta-2,4-dien-1-yl}tetrahydro-2H-pyran-3-yl]amino}-5-oxopent-3-en-2-yl acetate	523.61570	DQTXAXNYLWRTPB-NTVXLVODSA-N	C27H41NO9	C[C@H]1C[C@@H](NC(=O)\\C=C/[C@H](C)OC(C)=O)[C@@H](C)O[C@H]1C\\C=C(C)\\C=C\\[C@H]1O[C@](C)(O)[C@H](O)[C@@]2(CO2)[C@@H]1O		chebi:35681	chebi:133131	chebi:29347	chebi:47622	chebi:59780		cas	146478-73-1;	;pmid	9066774	9031665	9031664;	;formula	C27H41NO9;	;reaxys	8176532
chebi:88464				9E,11E-Octadecadienoic acid		CLA 80	Selin CLA	280.446	C18H32O2	Nouracid DE 554	Conjugated linoleic acid	(9E,11E)-octadeca-9,11-dienoic acid	Delta9,11-Octadecadienoate	JBYXPOFIGCOSSB-XBLVEGMJSA-N	Ricinenic acid	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9+	Delta9,11-Octadecadienoic acid	Ricineic acid	OC(=O)CCCCCCC\\C=C\\C=C\\CCCCCC	9,11-Linoleic acid				wikipedia	Conjugated linoleic acid;	;cas	1839-11-8;	;hmdb	HMDB05047;	;pmid	16477173	17053429	17554969	2975566	17217167;	;formula	C18H32O2
chebi:65085				butirosin B(4+)		butirosin B	C21H45N5O12	InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/p+4/t6-,7+,8-,9+,10+,11+,12-,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1	[NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O	(1R,2R,3S,4R,6S)-6-ammonio-4-{[(2S)-4-ammonio-2-hydroxybutanoyl]amino}-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diammonio-2,6-dideoxy-alpha-D-glucopyranoside	559.60830	XEQLFNPSYWZPOW-HBYCGHPUSA-R				pmid	17462573;	;formula	C21H45N5O12
chebi:67348				6'-O-cinnamoylmussaenosidic acid, (rel)-		C25H30O11	InChI=1S/C25H30O11/c1-25(32)10-9-14-15(22(30)31)11-34-23(18(14)25)36-24-21(29)20(28)19(27)16(35-24)12-33-17(26)8-7-13-5-3-2-4-6-13/h2-8,11,14,16,18-21,23-24,27-29,32H,9-10,12H2,1H3,(H,30,31)/b8-7+/t14-,16+,18-,19+,20-,21+,23-,24-,25+/m0/s1	[H][C@]1(O[C@H](COC(=O)\\C=C\\c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(O)=O)[C@]2([H])CC[C@@](C)(O)[C@]12[H]	506.49910	YXCPQONSMLKCHP-ZRSLISBWSA-N				pmid	21506603;	;formula	C25H30O11
chebi:97176				2-[(2R,4aR,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide		CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@@H](CC[C@@H](O3)CC(=O)NCCOC)N(C2=O)C	RVSYYJUWHXUHRD-SUMDDJOVSA-N	469.554	InChI=1S/C21H31N3O7S/c1-4-32(27,28)23-14-5-8-18-16(11-14)21(26)24(2)17-7-6-15(31-19(17)13-30-18)12-20(25)22-9-10-29-3/h5,8,11,15,17,19,23H,4,6-7,9-10,12-13H2,1-3H3,(H,22,25)/t15-,17-,19+/m1/s1	C21H31N3O7S		chebi:35358		lincs	LSM-8555;	;formula	C21H31N3O7S
chebi:113110				4-[(2-cyano-1-oxoethyl)amino]benzoic acid [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] ester		InChI=1S/C20H16N2O6/c21-8-7-19(24)22-15-4-1-13(2-5-15)20(25)28-12-16(23)14-3-6-17-18(11-14)27-10-9-26-17/h1-6,11H,7,9-10,12H2,(H,22,24)	C1COC2=C(O1)C=CC(=C2)C(=O)COC(=O)C3=CC=C(C=C3)NC(=O)CC#N	C20H16N2O6	380.352	JJEUNASOOJLQCS-UHFFFAOYSA-N		chebi:48470		lincs	LSM-24520;	;formula	C20H16N2O6
chebi:96064				N-[[(2R,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(2-pyridinyl)acetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)F)O[C@H]1CN(C)C(=O)CC4=CC=CC=N4)[C@H](C)CO	C28H31FN4O4	506.570	ZMBSZSRZHSICHB-CEYNDMKZSA-N	InChI=1S/C28H31FN4O4/c1-18-15-33(19(2)17-34)28(36)24-12-21(20-7-9-22(29)10-8-20)14-31-27(24)37-25(18)16-32(3)26(35)13-23-6-4-5-11-30-23/h4-12,14,18-19,25,34H,13,15-17H2,1-3H3/t18-,19+,25-/m0/s1				lincs	LSM-7443;	;formula	C28H31FN4O4
chebi:67377				6,8-dimethylisogenistein		InChI=1S/C17H14O5/c1-8-14(19)9(2)17-13(15(8)20)16(21)11(7-22-17)10-5-3-4-6-12(10)18/h3-7,18-20H,1-2H3	Cc1c(O)c(C)c2occ(-c3ccccc3O)c(=O)c2c1O	5,7-dihydroxy-3-(2-hydroxyphenyl)-6,8-dimethyl-4H-chromen-4-one	298.29010	5,7,2'-trihydroxy-6,8-dimethylisoflavone	C17H14O5	VYFQDBFEAYEXCL-UHFFFAOYSA-N		chebi:55465	chebi:28206		reaxys	22255185;	;formula	C17H14O5;	;pmid	21542597
chebi:73383				Ala-Val-Asp-His		AVDH	440.45090	L-Ala-L-Val-L-Asp-L-His	InChI=1S/C18H28N6O7/c1-8(2)14(24-15(27)9(3)19)17(29)22-11(5-13(25)26)16(28)23-12(18(30)31)4-10-6-20-7-21-10/h6-9,11-12,14H,4-5,19H2,1-3H3,(H,20,21)(H,22,29)(H,23,28)(H,24,27)(H,25,26)(H,30,31)/t9-,11-,12-,14-/m0/s1	C18H28N6O7	L-alanyl-L-valyl-L-alpha-aspartyl-L-histidine	CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O	XIHHLOVIGNFBCR-HVTMNAMFSA-N	A-V-D-H		chebi:48030		formula	C18H28N6O7
chebi:28328		chebi:20951	chebi:447526	chebi:4135		D-galactosamine		C6H13NO5				wikipedia	Galactosamine;	;pmid	19067146	6196640	16530410;	;formula	C6H13NO5
chebi:114366				3,5-dimethyl-1H-pyrrole-2,4-dicarboxylic acid O4-ethyl ester O2-[(2-fluorophenyl)methyl] ester		C17H18FNO4	InChI=1S/C17H18FNO4/c1-4-22-16(20)14-10(2)15(19-11(14)3)17(21)23-9-12-7-5-6-8-13(12)18/h5-8,19H,4,9H2,1-3H3	CCOC(=O)C1=C(NC(=C1C)C(=O)OCC2=CC=CC=C2F)C	XECCJSKVKMPDOS-UHFFFAOYSA-N	319.328		chebi:33308		lincs	LSM-25826;	;formula	C17H18FNO4
chebi:105593				N-[[3-(2-oxazolo[4,5-b]pyridinyl)anilino]-sulfanylidenemethyl]-2-furancarboxamide		364.380	C1=CC(=CC(=C1)NC(=S)NC(=O)C2=CC=CO2)C3=NC4=C(O3)C=CC=N4	C18H12N4O3S	UKSDIBCTABSJOG-UHFFFAOYSA-N	InChI=1S/C18H12N4O3S/c23-16(14-7-3-9-24-14)22-18(26)20-12-5-1-4-11(10-12)17-21-15-13(25-17)6-2-8-19-15/h1-10H,(H2,20,22,23,26)				lincs	LSM-16956;	;formula	C18H12N4O3S
chebi:111298				1-tert-butyl-5-[2-(4-chlorophenyl)-2-oxoethyl]-4-pyrazolo[3,4-d]pyrimidinone		InChI=1S/C17H17ClN4O2/c1-17(2,3)22-15-13(8-20-22)16(24)21(10-19-15)9-14(23)11-4-6-12(18)7-5-11/h4-8,10H,9H2,1-3H3	344.796	RGHMGVRHYMHHPL-UHFFFAOYSA-N	CC(C)(C)N1C2=C(C=N1)C(=O)N(C=N2)CC(=O)C3=CC=C(C=C3)Cl	C17H17ClN4O2		chebi:76224		lincs	LSM-22754;	;formula	C17H17ClN4O2
chebi:671				1-Phenylhepta-1,3,5-triyne		164.203	CC#CC#CC#Cc1ccccc1	Phenylheptatriyne	1-Phenylhepta-1,3,5-triyne	ACKWHAMNCLDPRO-UHFFFAOYSA-N	C13H8	InChI=1S/C13H8/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,1H3				cas	4300-27-0;	;kegg	C08456;	;knapsack	C00001290;	;formula	C13H8
chebi:106141				N-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)C(=O)C3CC3)[C@H](C)CO	475.398	InChI=1S/C19H27BrN2O5S/c1-12-9-22(13(2)11-23)28(25,26)18-7-6-15(20)8-16(18)27-17(12)10-21(3)19(24)14-4-5-14/h6-8,12-14,17,23H,4-5,9-11H2,1-3H3/t12-,13+,17-/m0/s1	QHGLBWHFCGZTIC-AHIWAGSCSA-N	C19H27BrN2O5S		chebi:35618		lincs	LSM-17502;	;formula	C19H27BrN2O5S
chebi:91220				2-azelaoyl-sn-glycero-3-phosphocholine		427.428	OC(CCCCCCCC(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])CO)=O	InChI=1S/C17H34NO9P/c1-18(2,3)11-12-25-28(23,24)26-14-15(13-19)27-17(22)10-8-6-4-5-7-9-16(20)21/h15,19H,4-14H2,1-3H3,(H-,20,21,23,24)/t15-/m1/s1	2-azelaoylglycero-3-phosphocholine	C17H34NO9P	WVKDDHFUHISZRK-OAHLLOKOSA-N	2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine	2-(8-carboxyoctanoyl)glycero-3-phosphocholine	(2R)-2-[(8-carboxyoctanoyl)oxy]-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate	azelaoyl-lysoPC		chebi:57875		pmid	25457500;	;formula	C17H34NO9P
chebi:120489				N-[(2-bromo-3-phenylprop-2-enylidene)amino]-5-(2-furanyl)-1H-pyrazole-3-carboxamide		InChI=1S/C17H13BrN4O2/c18-13(9-12-5-2-1-3-6-12)11-19-22-17(23)15-10-14(20-21-15)16-7-4-8-24-16/h1-11H,(H,20,21)(H,22,23)	C17H13BrN4O2	385.215	C1=CC=C(C=C1)C=C(C=NNC(=O)C2=NNC(=C2)C3=CC=CO3)Br	PCXZMSLUXJTINS-UHFFFAOYSA-N				lincs	LSM-31932;	;formula	C17H13BrN4O2
chebi:72059				phosphatidylserine 34:2(1-)		C40H73NO10P	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	phosphatidylserine(34:2)	PS 34:2	PS(34:2)	758.9821		chebi:57262		formula	C40H73NO10P
chebi:126699				cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-[(2-methoxyphenyl)methyl]-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)CC5=CC=CC=C5OC)C(=O)C6CC6)CO	InChI=1S/C28H33N3O4/c1-29-22-12-20(34-2)10-11-21(22)25-26(29)23(14-32)31(27(33)18-8-9-18)17-28(25)15-30(16-28)13-19-6-4-5-7-24(19)35-3/h4-7,10-12,18,23,32H,8-9,13-17H2,1-3H3/t23-/m1/s1	475.580	GPKISOQNMJYSOP-HSZRJFAPSA-N	C28H33N3O4				lincs	LSM-38262;	;formula	C28H33N3O4
chebi:122393				1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-3-propylurea		CCCNC(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CC(=O)N2CCN(CC2)C	C17H32N4O4	XCSADXMQLTVTGS-RBSFLKMASA-N	InChI=1S/C17H32N4O4/c1-3-6-18-17(24)19-14-5-4-13(25-15(14)12-22)11-16(23)21-9-7-20(2)8-10-21/h13-15,22H,3-12H2,1-2H3,(H2,18,19,24)/t13-,14-,15-/m1/s1	356.461				lincs	LSM-33836;	;formula	C17H32N4O4
chebi:6415				Leu-leu-tyr		LLY	InChI=1S/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1	UCNNZELZXFXXJQ-BZSNNMDCSA-N	C21H33N3O5	Leu-leu-tyr	CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	407.505		chebi:16670		cas	20368-24-5;	;kegg	C11331;	;formula	C21H33N3O5
chebi:115831				N-[(4S,7R,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		KZQLWMFDTATSFP-BVFVYWQFSA-N	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C	InChI=1S/C28H39N3O5/c1-7-27(32)29-22-12-13-25-23(14-22)28(33)30(4)17-26(35-6)19(2)15-31(20(3)18-36-25)16-21-10-8-9-11-24(21)34-5/h8-14,19-20,26H,7,15-18H2,1-6H3,(H,29,32)/t19-,20+,26-/m1/s1	C28H39N3O5	497.627		chebi:24995		lincs	LSM-27288;	;formula	C28H39N3O5
chebi:49083				(-)-marmesin		[H][C@@]1(Cc2cc3ccc(=O)oc3cc2O1)C(C)(C)O	C14H14O4	(2R)-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one	InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m1/s1	(-)-Marmesin	246.25856	FWYSBEAFFPBAQU-GFCCVEGCSA-N		chebi:49080		cas	495-32-9;	;beilstein	85845;	;kegg	C09278;	;knapsack	C00002485;	;formula	C14H14O4
chebi:88247				[5-(aminomethyl)-3-furyl]methyl diphosphate		[5-(aminomethyl)furan-3-yl]methyl trihydrogen diphosphate	O1C(=CC(=C1)COP(OP(O)(=O)O)(=O)O)CN	287.101	C6H11NO8P2	InChI=1S/C6H11NO8P2/c7-2-6-1-5(3-13-6)4-14-17(11,12)15-16(8,9)10/h1,3H,2,4,7H2,(H,11,12)(H2,8,9,10)	CWYTWLWLMJSIBB-UHFFFAOYSA-N				pmid	26100040;	;formula	C6H11NO8P2;	;metacyc	CPD-17180
chebi:115194				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		468.546	C25H32N4O5	AMWULHWHNZGRQW-HKARXFIJSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3	InChI=1S/C25H32N4O5/c1-16-13-29(25(32)21-8-6-7-11-26-21)17(2)15-34-22-10-9-19(27-18(3)30)12-20(22)24(31)28(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17-,23+/m0/s1		chebi:24995		lincs	LSM-26654;	;formula	C25H32N4O5
chebi:64437				4-oxo-4-phenylbutyric acid		KMQLIDDEQAJAGJ-UHFFFAOYSA-N	InChI=1S/C10H10O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)	3-Benzoylpropionic acid	178.18460	C10H10O3	4-oxo-4-phenylbutanoic acid	OC(=O)CCC(=O)c1ccccc1	3-Benzoylpropanoic acid	Benzoylpropionic acid	beta-Benzoylpropionic acid		chebi:35950		cas	2051-95-8;	;pmid	11712905	7840564;	;formula	C10H10O3;	;reaxys	639757
chebi:83737				beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc		1903.74480	LewisGnXF(3)	beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-NAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc	N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-D-glucose	InChI=1S/C73H122N4O53/c1-16-35(90)45(100)51(106)68(112-16)124-56-29(13-84)120-66(34(77-21(6)88)58(56)126-70-53(108)47(102)39(94)24(8-79)116-70)128-60-48(103)40(95)25(9-80)117-71(60)111-15-30-42(97)59(127-72-61(49(104)41(96)26(10-81)118-72)129-64-31(74-18(3)85)43(98)38(93)23(7-78)115-64)62(130-67-50(105)37(92)22(89)14-110-67)73(121-30)122-54-27(11-82)119-65(32(44(54)99)75-19(4)86)123-55-28(12-83)114-63(109)33(76-20(5)87)57(55)125-69-52(107)46(101)36(91)17(2)113-69/h16-17,22-73,78-84,89-109H,7-15H2,1-6H3,(H,74,85)(H,75,86)(H,76,87)(H,77,88)/t16-,17-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38+,39-,40+,41+,42+,43+,44+,45+,46+,47-,48-,49-,50+,51-,52-,53+,54+,55+,56+,57+,58+,59-,60-,61-,62-,63?,64-,65-,66-,67-,68-,69-,70-,71-,72+,73-/m0/s1	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose	DYJKKDOHSGPXDF-MPTUEGLOSA-N	C73H122N4O53	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]5[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@@H]4CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O				pmid	25240757;	;formula	C73H122N4O53
chebi:5993				Isocaryophyllene		204.352	beta-caryophyllene	Gamma-Caryophyllene	NPNUFJAVOOONJE-FLFDDASRSA-N	C15H24	g-Caryophyllene	(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene	InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1	Isocaryophyllene	Caryophyllene	C\\C1=C\\CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1	gamma-Caryophyllene				kegg	C09691;	;hmdb	HMDB61779;	;formula	C15H24;	;cas	118-65-0;	;pmid	20668570	15763383	8526491	24421258	18415856	15619577	16973189	10909279	18053325;	;knapsack	C00012474
chebi:58607				3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate		C19H23O6	347.38230	3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate	HRJXKKSJPNWKCP-JMERFSKESA-M	InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/t12-,13-,19-/m0/s1	[H]C(C([H])=C(O)C([O-])=O)=C(C)C(=O)CC[C@]1([H])C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]		chebi:35976	chebi:36059		formula	C19H23O6
chebi:49006				N-acetylcitrulline		2-acetamido-5-(carbamoylamino)pentanoic acid	2-(acetylamino)-5-[(aminocarbonyl)amino]pentanoic acid	InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)	WMQMIOYQXNRROC-UHFFFAOYSA-N	N(2)-acetyl-N(5)-carbamoylornithine	C8H15N3O4	217.22252	CC(=O)NC(CCCNC(N)=O)C(O)=O		chebi:21575	chebi:25384		beilstein	2215792;	;reaxys	2215792;	;formula	C8H15N3O4;	;pmid	4107635
chebi:36479				stercobilinogen		CCC1C(Cc2[nH]c(Cc3[nH]c(CC4NC(=O)C(CC)C4C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C)NC(=O)C1C	C33H48N4O6	VKGRRZVYCXLHII-UHFFFAOYSA-N	stercobilinogen IXalpha	10,23-dihydrostercobilin	Stercobilinogen	InChI=1S/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)	596.75758	2,17-diethyl-3,7,13,18-tetramethyl-1,19-dioxo-1,2,3,4,5,10,15,16,17,18,19,22,23,24-tetradecahydro-21H-biline-8,12-dipropanoic acid	L-Stercobilinogen				wikipedia	Stercobilinogen;	;kegg	C05789;	;formula	C33H48N4O6
chebi:107516				N-butan-2-yl-1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide		C17H23FN2O2	306.376	IRUDLSXNIASDSR-UHFFFAOYSA-N	CCC(C)NC(=O)C1CC(=O)N(C1)CCC2=CC=C(C=C2)F	InChI=1S/C17H23FN2O2/c1-3-12(2)19-17(22)14-10-16(21)20(11-14)9-8-13-4-6-15(18)7-5-13/h4-7,12,14H,3,8-11H2,1-2H3,(H,19,22)		chebi:46770		lincs	LSM-18872;	;formula	C17H23FN2O2
chebi:69418				opacaline B		[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.NC(=[NH2+])NCCCCc1[nH+]ccc2c3ccc(Br)cc3n(O)c12	604.29800	DUFSUOKKDGWMPR-UHFFFAOYSA-N	C20H20BrF6N5O5	InChI=1S/C16H18BrN5O.2C2HF3O2/c17-10-4-5-11-12-6-8-20-13(3-1-2-7-21-16(18)19)15(12)22(23)14(11)9-10;2*3-2(4,5)1(6)7/h4-6,8-9,23H,1-3,7H2,(H4,18,19,21);2*(H,6,7)				pmid	21846091;	;formula	C20H20BrF6N5O5
chebi:93274				2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine		CJOFXWAVKWHTFT-UHFFFAOYSA-N	318.335	C15H21F3N2O2	InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3	COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F				lincs	LSM-3625;	;formula	C15H21F3N2O2
chebi:67351				(2E,6E)-8-\{[(2E,6E)-8-acetoxy-2,6-dimethylocta-2,6-dienoyl]oxy\}-2,6-dimethylocta-2,6-dienoic acid		C22H32O6	InChI=1S/C22H32O6/c1-16(12-14-27-20(5)23)9-7-11-19(4)22(26)28-15-13-17(2)8-6-10-18(3)21(24)25/h10-13H,6-9,14-15H2,1-5H3,(H,24,25)/b16-12+,17-13+,18-10+,19-11+	AGAVMZLTUOZPDI-MSCZLACJSA-N	CC(=O)OC\\C=C(/C)CC\\C=C(/C)C(=O)OC\\C=C(/C)CC\\C=C(/C)C(O)=O	392.48590				pmid	21506603;	;formula	C22H32O6
chebi:115751				N-[2-(dimethylamino)ethyl]-2-[3-(4-methylphenyl)-6-oxo-1-pyridazinyl]acetamide		ZFNAWHPUCPSXBF-UHFFFAOYSA-N	C17H22N4O2	314.383	CC1=CC=C(C=C1)C2=NN(C(=O)C=C2)CC(=O)NCCN(C)C	InChI=1S/C17H22N4O2/c1-13-4-6-14(7-5-13)15-8-9-17(23)21(19-15)12-16(22)18-10-11-20(2)3/h4-9H,10-12H2,1-3H3,(H,18,22)				lincs	LSM-27208;	;formula	C17H22N4O2
chebi:126531				1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		C27H36Cl2N4O4	551.506	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	InChI=1S/C27H36Cl2N4O4/c1-16(2)30-27(36)31-23-8-6-7-20-25(23)37-24(17(3)12-33(26(20)35)18(4)15-34)14-32(5)13-19-9-10-21(28)22(29)11-19/h6-11,16-18,24,34H,12-15H2,1-5H3,(H2,30,31,36)/t17-,18-,24-/m1/s1	FCCAVEYMXYQNMW-QZTZHPFYSA-N		chebi:23697		lincs	LSM-38095;	;formula	C27H36Cl2N4O4
chebi:117319				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C24H32N2O5	LQLAETCVZWZFIB-JBIZMDSKSA-N	428.522	InChI=1S/C24H32N2O5/c27-14-21-24-19(12-17(30-21)13-23(29)26-8-2-1-3-9-26)18-11-16(6-7-20(18)31-24)25-22(28)10-15-4-5-15/h6-7,11,15,17,19,21,24,27H,1-5,8-10,12-14H2,(H,25,28)/t17-,19-,21-,24+/m0/s1	C1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5				lincs	LSM-28768;	;formula	C24H32N2O5
chebi:9970				Verticine		C27H45NO3	Verticine	InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24-,25-,26+,27-/m0/s1	IUKLSMSEHKDIIP-BZMYINFQSA-N	C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O	431.652				cas	23496-41-5;	;kegg	C10830;	;knapsack	C00002271;	;formula	C27H45NO3
chebi:113696				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3CCCCC3)[C@@H](C)CO	530.744	InChI=1S/C30H50N4O4/c1-22-18-34(23(2)21-35)30(37)17-25-16-26(31-29(36)12-9-15-32(3)4)13-14-27(25)38-28(22)20-33(5)19-24-10-7-6-8-11-24/h13-14,16,22-24,28,35H,6-12,15,17-21H2,1-5H3,(H,31,36)/t22-,23+,28+/m1/s1	XTYMFXBEGHIJAG-IWHLBADBSA-N	C30H50N4O4				lincs	LSM-25128;	;formula	C30H50N4O4
chebi:3988				cyclandelate		CC1CC(CC(C)(C)C1)OC(=O)C(O)c1ccccc1	WZHCOOQXZCIUNC-UHFFFAOYSA-N	cyclandelatum	3,3,5-trimethylcyclohexyl hydroxy(phenyl)acetate	276.37070	3,3,5-trimethylcyclohexyl mandelate	InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3	3,5,5-trimethylcyclohexyl amygdalate	cyclandelate	C17H24O3	ciclandelato		chebi:33308	chebi:35681		cas	456-59-7;	;drugbank	DB04838;	;kegg	D00286;	;beilstein	2216626;	;formula	C17H24O3
chebi:92222				LSM-2268		LUKOQZPTYXBDHH-UHFFFAOYSA-N	InChI=1S/C22H18N2O/c1-14(12-17-13-16-6-2-3-11-20(16)25-17)22-23-18-9-4-7-15-8-5-10-19(24-22)21(15)18/h2-13,22-24H,1H3	326.392	CC(=CC1=CC2=CC=CC=C2O1)C3NC4=CC=CC5=C4C(=CC=C5)N3	C22H18N2O				lincs	LSM-2268;	;formula	C22H18N2O
chebi:86789				lignin cw compound-256		342.110338296	InChI=1S/C19H18O6/c1-13(21)24-16-8-6-15(7-9-16)19(22)25-17-10-5-14(4-3-11-20)12-18(17)23-2/h3-10,12,20H,11H2,1-2H3/b4-3+	C19H18O6	QFGHUGPLVULWCM-ONEGZZNKSA-N	CC(=O)OC1=CC=C(C=C1)C(=O)OC=2C=CC(\\C=C\\CO)=CC2OC				formula	C19H18O6
chebi:78666				5beta-pregnan-20alpha-ol-3-one		20alpha-hydroxy-5beta-pregnan-3-one	C21H34O2	(5beta,20S)-20-hydroxypregnan-3-one	DYVGYXXLXQESJE-WTVMURBBSA-N	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(CC(C1)=O)[H])[H])(CC[C@]4([H])[C@@H](O)C)[H])C)[H])C	InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-14,16-19,22H,4-12H2,1-3H3/t13-,14+,16-,17+,18-,19-,20-,21+/m0/s1	318.494		chebi:47788		reaxys	3208772;	;formula	C21H34O2
chebi:128021				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		597.669	XJOPVLQFFGEWNL-ZRLASMASSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	InChI=1S/C33H38F3N3O4/c1-22-18-39(23(2)21-40)32(42)17-26-16-28(37-31(41)15-24-7-5-4-6-8-24)13-14-29(26)43-30(22)20-38(3)19-25-9-11-27(12-10-25)33(34,35)36/h4-14,16,22-23,30,40H,15,17-21H2,1-3H3,(H,37,41)/t22-,23-,30-/m0/s1	C33H38F3N3O4				lincs	LSM-39577;	;formula	C33H38F3N3O4
chebi:127477				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		UHIMEEWAODCTDO-MZDQXCLHSA-N	C39H47N5O6	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54	681.822	InChI=1S/C39H47N5O6/c1-26-23-44(27(2)25-45)38(47)33-22-31(41-37(46)30-17-19-40-20-18-30)15-16-35(33)50-28(3)10-7-8-21-49-36(26)24-43(4)39(48)42-34-14-9-12-29-11-5-6-13-32(29)34/h5-6,9,11-20,22,26-28,36,45H,7-8,10,21,23-25H2,1-4H3,(H,41,46)(H,42,48)/t26-,27+,28-,36+/m1/s1		chebi:24995		lincs	LSM-39035;	;formula	C39H47N5O6
chebi:102501				LSM-13850		440.508	InChI=1S/C25H29FN2O4/c1-32-25(31)22-18(14-29)21-13-28-20(23(22)27(21)12-15-6-2-3-7-15)11-10-17(24(28)30)16-8-4-5-9-19(16)26/h4-5,8-11,15,18,21-23,29H,2-3,6-7,12-14H2,1H3/t18-,21-,22+,23+/m0/s1	COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4F)[C@H]1N2CC5CCCC5)CO	PYNGVIMXOMYUPN-XSEFMFLKSA-N	C25H29FN2O4				lincs	LSM-13850;	;formula	C25H29FN2O4
chebi:128833				[(1R,2aR,8bR)-2-(4-oxanylmethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol		QQTYRLGWWFXAQY-YESZJQIVSA-N	C17H24N2O2	C1COCCC1CN2[C@H]3CNC4=CC=CC=C4[C@H]3[C@@H]2CO	288.385	InChI=1S/C17H24N2O2/c20-11-16-17-13-3-1-2-4-14(13)18-9-15(17)19(16)10-12-5-7-21-8-6-12/h1-4,12,15-18,20H,5-11H2/t15-,16-,17+/m0/s1				lincs	LSM-40385;	;formula	C17H24N2O2
chebi:2069				5-Hydroxyferulate		210.184	COc1cc(\\C=C\\C(O)=O)cc(O)c1O	5-Hydroxyferulate	C10H10O5	YFXWTVLDSKSYLW-NSCUHMNNSA-N	InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/b3-2+		chebi:24689		kegg	C05619;	;knapsack	C00007336;	;formula	C10H10O5
chebi:75312				alpha-D-GalNAc-(1->2)-[alpha-D-Glc-(1->3)]-beta-D-Man-(1->4)-[beta-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo		1089.94690	N-acetyl-alpha-D-galactosaminyl-(1->2)-[alpha-D-glucosyl-(1->3)]-beta-D-mannosyl-(1->4)-[beta-D-glucosyl-(1->2)]-alpha-D-mannosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulosonic acid	[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](O)CO	InChI=1S/C40H67NO33/c1-9(48)41-17-22(55)18(51)12(4-43)64-34(17)73-33-31(71-35-25(58)23(56)19(52)13(5-44)65-35)21(54)15(7-46)67-38(33)70-30-16(8-47)68-37(32(27(30)60)72-36-26(59)24(57)20(53)14(6-45)66-36)69-28-10(49)2-40(63,39(61)62)74-29(28)11(50)3-42/h10-38,42-47,49-60,63H,2-8H2,1H3,(H,41,48)(H,61,62)/t10-,11-,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23+,24+,25-,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36+,37-,38+,40-/m1/s1	Hex4HexNAcKdO	PACADGZCGGVVRR-DKFAURLWSA-N	2-deoxy-2-acetamido-alpha-D-galactopyranosyl-(1->2)-[alpha-D-glucopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	alpha-D-GalpNAc-(1->2)-[alpha-D-Glcp-(1->3)]-beta-D-Manp-(1->4)-[beta-D-Glcp-(1->2)]-alpha-D-Manp-(1->5)-alpha-Kdo	C40H67NO33				pmid	23844703;	;formula	C40H67NO33
chebi:111308				2-hydroxy-N-[(3-hydroxyphenyl)methylideneamino]benzamide		C14H12N2O3	256.257	InChI=1S/C14H12N2O3/c17-11-5-3-4-10(8-11)9-15-16-14(19)12-6-1-2-7-13(12)18/h1-9,17-18H,(H,16,19)	AXQNMXSAYHDNGA-UHFFFAOYSA-N	C1=CC=C(C(=C1)C(=O)NN=CC2=CC(=CC=C2)O)O		chebi:53443		lincs	LSM-22764;	;formula	C14H12N2O3
chebi:75953				devancoaminyl vancomycin zwitterion		C59H62Cl2N8O22	C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2	1306.07000	devancoaminyl-vancomycin	QCHYVJAUGVHJHX-PZIRYZLHSA-N	InChI=1S/C59H62Cl2N8O22/c1-20(2)10-30(63-3)52(80)68-44-46(75)22-5-8-34(28(60)12-22)88-36-14-24-15-37(51(36)91-59-50(79)49(78)48(77)38(19-70)90-59)89-35-9-6-23(13-29(35)61)47(76)45-57(85)67-43(58(86)87)27-16-25(71)17-33(73)40(27)26-11-21(4-7-32(26)72)41(54(82)69-45)66-55(83)42(24)65-53(81)31(18-39(62)74)64-56(44)84/h4-9,11-17,20,30-31,38,41-50,59,63,70-73,75-79H,10,18-19H2,1-3H3,(H2,62,74)(H,64,84)(H,65,81)(H,66,83)(H,67,85)(H,68,80)(H,69,82)(H,86,87)/t30-,31+,38-,41-,42-,43+,44-,45+,46-,47-,48-,49+,50-,59+/m1/s1		chebi:60466		pmid	11470430	11294642;	;formula	C59H62Cl2N8O22;	;metacyc	CPD-15744
chebi:96682				4-[(4S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-2-methyl-3-butyn-2-ol		DFIFSWMEHHNDQD-WZOHSFFVSA-N	518.643	C27H35FN2O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)(C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)F)[C@H](C)CO	InChI=1S/C27H35FN2O5S/c1-19-15-30(20(2)18-31)36(33,34)26-11-8-21(12-13-27(3,4)32)14-24(26)35-25(19)17-29(5)16-22-6-9-23(28)10-7-22/h6-11,14,19-20,25,31-32H,15-18H2,1-5H3/t19-,20+,25+/m0/s1				lincs	LSM-8061;	;formula	C27H35FN2O5S
chebi:110894				1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		572.712	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F	C31H45FN4O5	InChI=1S/C31H45FN4O5/c1-21-18-36(22(2)20-37)30(38)27-17-26(34(4)5)14-15-28(27)41-23(3)9-7-8-16-40-29(21)19-35(6)31(39)33-25-12-10-24(32)11-13-25/h10-15,17,21-23,29,37H,7-9,16,18-20H2,1-6H3,(H,33,39)/t21-,22-,23-,29+/m0/s1	AGSKCAQZMPMVIM-FSDPBTBWSA-N		chebi:24995		lincs	LSM-22338;	;formula	C31H45FN4O5
chebi:91700				cyclopropyl-[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl]methanone		InChI=1S/C20H26N4OS/c1-12-3-6-15-16(11-12)26-19-17(15)18(21-13(2)22-19)23-7-9-24(10-8-23)20(25)14-4-5-14/h12,14H,3-11H2,1-2H3	C20H26N4OS	KTYYVXHOAFGXSL-UHFFFAOYSA-N	CC1CCC2=C(C1)SC3=NC(=NC(=C23)N4CCN(CC4)C(=O)C5CC5)C	370.513				lincs	LSM-1550;	;formula	C20H26N4OS
chebi:104623				N-[[(3R,9R,10R)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C35H50N4O6	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	OQPYQZIBKYAWRE-IXTDCBFRSA-N	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h13-18,20,24-27,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26-,32+/m1/s1	622.796		chebi:24995		lincs	LSM-15986;	;formula	C35H50N4O6
chebi:59549				essential fatty acid		EFS	essentielle Fettsaeuren	EFA	EFAs	acides gras indispensables	essential fatty acids	acidos grasos esenciales		chebi:26208		pmid	7609665	1745654	19034351
chebi:84671				beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:0)		InChI=1S/C79H143N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(93)82-50(51(90)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-104-75-67(100)65(98)69(56(45-86)107-75)109-77-68(101)73(113-79(78(102)103)41-52(91)59(80-48(3)88)72(112-79)61(94)53(92)42-83)70(57(46-87)108-77)110-74-60(81-49(4)89)71(63(96)55(44-85)105-74)111-76-66(99)64(97)62(95)54(43-84)106-76/h37,39,50-57,59-77,83-87,90-92,94-101H,5-36,38,40-47H2,1-4H3,(H,80,88)(H,81,89)(H,82,93)(H,102,103)/b39-37+/t50-,51+,52-,53+,54+,55+,56+,57+,59+,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70-,71+,72+,73+,74-,75+,76-,77-,79-/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	(2S,3R,4E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	BQYSWDAYQYMAJC-RJZQPNLKSA-N	C79H143N3O31	1630.98220	GM1-d18:1/24:0		chebi:36543		formula	C79H143N3O31;	;lipid_maps_instance	LMSP0601AP05
chebi:94349				(7R)-7,15,17-trihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C18H26O5	CC1CCC[C@@H](CCCCCC2=CC(=CC(=C2C(=O)O1)O)O)O	DWTTZBARDOXEAM-TYZXPVIJSA-N	322.397	InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12?,14-/m1/s1		chebi:25106		lincs	LSM-5005;	;formula	C18H26O5
chebi:122928				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		SRZDSTZFHOVQBI-IQKBUIRBSA-N	481.542	InChI=1S/C26H31N3O6/c1-33-18-7-4-16(5-8-18)28-26(32)29-17-6-9-22-20(10-17)21-11-19(34-23(14-30)25(21)35-22)12-24(31)27-13-15-2-3-15/h4-10,15,19,21,23,25,30H,2-3,11-14H2,1H3,(H,27,31)(H2,28,29,32)/t19-,21+,23+,25-/m1/s1	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5CC5	C26H31N3O6				lincs	LSM-34371;	;formula	C26H31N3O6
chebi:129262				LSM-40813		InChI=1S/C25H31N3O2/c1-2-6-19-8-10-21(11-9-19)25-22-17-27(13-3-4-14-28(22)23(25)18-29)24(30)15-20-7-5-12-26-16-20/h2,5-12,16,22-23,25,29H,3-4,13-15,17-18H2,1H3/t22-,23-,25+/m1/s1	C25H31N3O2	CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CN=CC=C4	GUCNCJYSBNWKMH-OYRHQHFDSA-N	405.533				lincs	LSM-40813;	;formula	C25H31N3O2
chebi:89353				PG(18:2(9Z,12Z)/18:0)		CZVJBYZXTBYGJR-XAODMQRJSA-N	PG(36:2)	1-Linoleoyl-2-stearoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(36:2)	InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,39-40,43-44H,3-10,12,14-16,18,20-38H2,1-2H3,(H,47,48)/b13-11-,19-17-/t39-,40+/m0/s1	775.046	[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy]phosphinic acid	PG(18:2n6/18:0)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	GPG(18:2w6/18:0)	Phosphatidylglycerol(18:2n6/18:0)	Phosphatidylglycerol(18:2/18:0)	Phosphatidylglycerol(18:2w6/18:0)	PG(18:2w6/18:0)	1-(9Z,12Z-Octadecadienoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-glycerol)	GPG(18:2/18:0)	GPG(18:2n6/18:0)	C42H79O10P	PG(18:2/18:0)	GPG(36:2)		chebi:17517		hmdb	HMDB10647;	;pmid	20671299;	;formula	C42H79O10P
chebi:16253		chebi:11473	chebi:970	chebi:19413		2-(acetamidomethylidene)succinic acid		CC(=O)N\\C=C(\\CC(O)=O)C(O)=O	2-(acetamidomethylidene)butanedioic acid	InChI=1S/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b5-3-	C7H9NO5	CPBSBMPDIRRVGP-HYXAFXHYSA-N	2-(Acetamidomethylene)succinate	187.15010	2-(acetamidomethylene)succinic acid		chebi:35692	chebi:22160		kegg	C01215;	;reaxys	2102480;	;formula	C7H9NO5
chebi:107024				1-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		598.750	InChI=1S/C33H47FN4O5/c1-22-18-38(23(2)21-39)32(40)29-17-28(36-33(41)35-27-12-10-26(34)11-13-27)14-15-30(29)43-24(3)7-5-6-16-42-31(22)20-37(4)19-25-8-9-25/h10-15,17,22-25,31,39H,5-9,16,18-21H2,1-4H3,(H2,35,36,41)/t22-,23+,24+,31+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4CC4	STYUMYTXFXXJJW-WIZGYELTSA-N	C33H47FN4O5		chebi:24995		lincs	LSM-18378;	;formula	C33H47FN4O5
chebi:77796				1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid		CC1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F	417.38110	InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)	QKDHBVNJCZBTMR-UHFFFAOYSA-N	C21H18F3N3O3	1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid		chebi:25384	chebi:33709		formula	C21H18F3N3O3
chebi:111001				1-[[(3S,9R,10R)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C33H55N5O6/c1-22(2)34-33(42)37(6)20-30-23(3)19-38(24(4)21-39)31(40)28-18-27(36-32(41)35-26-13-8-7-9-14-26)15-16-29(28)44-25(5)12-10-11-17-43-30/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,34,42)(H2,35,36,41)/t23-,24+,25+,30+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	RSKGZFLSRBPJST-DUXAABNJSA-N	C33H55N5O6	617.821		chebi:24995		lincs	LSM-22445;	;formula	C33H55N5O6
chebi:115863				N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		NQRVDZOPZOORAV-XLNZFTOWSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C	C26H35N3O4	453.575	InChI=1S/C26H35N3O4/c1-18-15-28(3)19(2)17-33-23-12-11-21(27-25(30)13-20-9-7-6-8-10-20)14-22(23)26(31)29(4)16-24(18)32-5/h6-12,14,18-19,24H,13,15-17H2,1-5H3,(H,27,30)/t18-,19+,24+/m0/s1		chebi:24995		lincs	LSM-27320;	;formula	C26H35N3O4
chebi:101834				N-[(2S,3R,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-3-methoxybenzenesulfonamide		COC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCN	344.428	InChI=1S/C15H24N2O5S/c1-21-12-3-2-4-13(9-12)23(19,20)17-14-6-5-11(7-8-16)22-15(14)10-18/h2-4,9,11,14-15,17-18H,5-8,10,16H2,1H3/t11-,14-,15-/m1/s1	C15H24N2O5S	FUQFZQORNFVFMN-KCPJHIHWSA-N				lincs	LSM-13196;	;formula	C15H24N2O5S
chebi:81531				Dihydroechinofuran		MQVIMAJNAQWVSP-UHFFFAOYSA-N	CC(C)=CCCC1=CC(OC1)C1=CC(=O)C=CC1=O	C16H18O3	258.31230	InChI=1S/C16H18O3/c1-11(2)4-3-5-12-8-16(19-10-12)14-9-13(17)6-7-15(14)18/h4,6-9,16H,3,5,10H2,1-2H3		chebi:132124		kegg	C18134;	;formula	C16H18O3
chebi:87411				dibenzyl ether		InChI=1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2	198.26040	MHDVGSVTJDSBDK-UHFFFAOYSA-N	C(OCc1ccccc1)c1ccccc1	1,1'-[oxybis(methylene)]dibenzene	[(benzyloxy)methyl]benzene	C14H14O		chebi:59859		cas	103-50-4;	;hmdb	HMDB32078;	;reaxys	1911156;	;formula	C14H14O
chebi:106019				3-(4-methylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine-2-thione		AIMWEBWUEILSCH-UHFFFAOYSA-N	281.377	C16H15N3S	CC1=CC=C(C=C1)N2CN=C(NC2=S)C3=CC=CC=C3	InChI=1S/C16H15N3S/c1-12-7-9-14(10-8-12)19-11-17-15(18-16(19)20)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18,20)				lincs	LSM-17380;	;formula	C16H15N3S
chebi:104663				1-cyclohexyl-3-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		532.716	HLGABPGRBQKPOU-XAYSYOTPSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CNC	C29H48N4O5	InChI=1S/C29H48N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h13-14,16,20-23,27,30,34H,5-12,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21-,22-,27-/m1/s1		chebi:24995		lincs	LSM-16026;	;formula	C29H48N4O5
chebi:121348				2-[(4-methylphenoxy)methyl]imidazo[1,2-a]pyrimidine		C14H13N3O	InChI=1S/C14H13N3O/c1-11-3-5-13(6-4-11)18-10-12-9-17-8-2-7-15-14(17)16-12/h2-9H,10H2,1H3	CC1=CC=C(C=C1)OCC2=CN3C=CC=NC3=N2	DDEWCEXHOVGPSV-UHFFFAOYSA-N	239.273				lincs	LSM-32791;	;formula	C14H13N3O
chebi:131512				2-phenylcyclopropan-1-amine		C9H11N	C1(C2=CC=CC=C2)C(N)C1	2-phenylcyclopropan-1-amine	133.191	AELCINSCMGFISI-UHFFFAOYSA-N	InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2		chebi:32877		formula	C9H11N
chebi:18159		chebi:15049	chebi:8847		ribose 5-triphosphate		ribose 5-(tetrahydrogen triphosphate)	Ribose triphosphate	ribose triphosphate	C5H13O14P3		chebi:26563		cas	62746-84-3;	;kegg	C02884;	;formula	C5H13O14P3
chebi:116957				4,6,8-trimethyl-1H-quinoline-2-thione		203.305	C12H13NS	GZLWESBHRVYTQR-UHFFFAOYSA-N	InChI=1S/C12H13NS/c1-7-4-9(3)12-10(5-7)8(2)6-11(14)13-12/h4-6H,1-3H3,(H,13,14)	CC1=CC(=C2C(=C1)C(=CC(=S)N2)C)C				lincs	LSM-28406;	;formula	C12H13NS
chebi:47232				1-BROMOETHANE		108.96510	C2H5Br	bromoethane	Ethyl bromide	1-BROMOETHANE				cas	74-96-4;	;pdbechem	BBX;	;kegg	C19354;	;formula	C2H5Br
chebi:83509				metolachlor morpholinone		InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3	DVBDYPDVNRJKNJ-UHFFFAOYSA-N	C14H19NO2	4-(2-ethyl-6-methylphenyl)-5-methylmorpholin-3-one	CCc1cccc(C)c1N1C(C)COCC1=O	233.30620		chebi:77727		cas	120375-14-6;	;pmid	17612194;	;formula	C14H19NO2;	;reaxys	7709408
chebi:97503				(2S,3S,3aR,9bR)-1-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(hydroxymethyl)-6-oxo-7-pyrimidin-5-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CN=CN=C4)[C@@H]2N1CC5=CC6=C(C=C5)OCO6)CO	C26H27N5O5	ARVCVDNKKYJMNG-TWXAQOBRSA-N	489.524	InChI=1S/C26H27N5O5/c1-2-29-25(33)24-19(12-32)18-11-30-20(5-4-17(26(30)34)16-8-27-13-28-9-16)23(18)31(24)10-15-3-6-21-22(7-15)36-14-35-21/h3-9,13,18-19,23-24,32H,2,10-12,14H2,1H3,(H,29,33)/t18-,19-,23+,24-/m0/s1		chebi:22475		lincs	LSM-8882;	;formula	C26H27N5O5
chebi:68813				chaetoglobosin G		COZBDBUQXIMMKP-RWFPWACCSA-N	(3S,3aR,6S,6aR,7E,10S,11E,17aR)-6-hydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3,3a,6,6a,9,10,15,16-octahydro-1H-cyclotrideca[d]isoindole-1,13,14,17(2H)-tetrone	C[C@H]1C\\C=C\\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CCC(=O)C(=O)\\C(C)=C\\1	InChI=1S/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,23,25,28,30,33,38H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7+,18-14+/t17-,23-,25-,28-,30+,32+/m0/s1	C32H36N2O5	528.63860				cas	65773-98-0;	;chemspider	4952953;	;ctx	c6147;	;formula	C32H36N2O5;	;reaxys	736489
chebi:38371				2-dodecenoic acid		C12H22O2	2-Dodecensaeure	Dodec-2-ensaeure	12:1	dodec-2-enoic acids	[H]C(CCCCCCCCC)=CC(O)=O	PAWGRNGPMLVJQH-UHFFFAOYSA-N	C12:1	198.30188	InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)	dodec-2-enoic acid	2-dodecenoic acids		chebi:79020	chebi:23867		cas	4412-16-2;	;formula	C12H22O2
chebi:85068				hexamethyldisilazane		Trimethyl-N-(trimethylsilyl)silanamine	C[Si](C)(C)N[Si](C)(C)C	FFUAGWLWBBFQJT-UHFFFAOYSA-N	1,1,1,3,3,3-Hexamethyldisilazane	1,1,1-trimethyl-N-(trimethylsilyl)silanamine	Bis(trimethylsilyl)amine	Hexamethylsilazane	(TMS)2NH	InChI=1S/C6H19NSi2/c1-8(2,3)7-9(4,5)6/h7H,1-6H3	C6H19NSi2	((CH3)3Si)2NH	161.39280	HMDS				cas	999-97-3;	;wikipedia	Bis(trimethylsilyl)amine;	;pmid	25493612	25384128;	;formula	C6H19NSi2;	;reaxys	635752
chebi:132556				lysophosphatidylethanolamine 20:0		LPE 20:0	PE 20:0_0.0	LPE(20:0)	LysoPE(20:0)	[C@](CO*)(O*)([H])COP(OCCN)(=O)O	C25H52NO7P	Lysophosphatidylethanolamine(20:0)	Lyso-PE(20:0)	213.126		chebi:64574		formula	C25H52NO7P
chebi:88102		chebi:81255		3beta,7alpha-dihydroxy-5beta-cholan-24-oic acid		Isochenodeoxycholic acid	3beta,7alpha-dihydroxy-5beta-cholan-24-oic acid	(3beta,5beta,7alpha)-3,7-Dihydroxycholan-24-oic acid	RUDATBOHQWOJDD-JGFDLHJZSA-N	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C	(3beta,5beta,7alpha)-3,7-dihydroxycholan-24-oic acid	392.573	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1	3beta,7alpha-Dihydroxy-5beta-cholanic acid	3beta-chenodeoxycholic acid	C24H40O4	3-epichenodeoxycholic acid	3-epi-chenodeoxycholic acid		chebi:36836	chebi:23775	chebi:3098		kegg	C17660;	;hmdb	HMDB00361;	;formula	C24H40O4	392.573;	;lipid_maps_instance	LMST04010034;	;cas	566-24-5;	;reaxys	4710929;	;pmid	10733557	26192599
chebi:73656				Thr-Ala-His		L-Thr-L-Ala-L-His	InChI=1S/C13H21N5O5/c1-6(17-12(21)10(14)7(2)19)11(20)18-9(13(22)23)3-8-4-15-5-16-8/h4-7,9-10,19H,3,14H2,1-2H3,(H,15,16)(H,17,21)(H,18,20)(H,22,23)/t6-,7+,9-,10-/m0/s1	L-threonyl-L-alanyl-L-histidine	C[C@@H](O)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O	T-A-H	C13H21N5O5	TAH	STGXWWBXWXZOER-MBLNEYKQSA-N	327.33630		chebi:47923		formula	C13H21N5O5
chebi:66554				laurebiphenyl		5,5'-bis[(1S,2R,5R)-1,2-dimethylbicyclo[3.1.0]hex-2-yl]-2,2'-dimethylbiphenyl-4,4'-diol	XNIZFYLMUVNEOT-MUVIMXQCSA-N	InChI=1S/C30H38O2/c1-17-11-25(31)23(27(3)9-7-19-15-29(19,27)5)13-21(17)22-14-24(26(32)12-18(22)2)28(4)10-8-20-16-30(20,28)6/h11-14,19-20,31-32H,7-10,15-16H2,1-6H3/t19-,20-,27+,28+,29+,30+/m1/s1	[H][C@]12CC[C@@](C)(c3cc(c(C)cc3O)-c3cc(c(O)cc3C)[C@]3(C)CC[C@]4([H])C[C@]34C)[C@@]1(C)C2	430.62150	C30H38O2				chemspider	9706857;	;pmid	15974618;	;formula	C30H38O2;	;reaxys	6539345
chebi:122900				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo(3-pyridinyl)methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		InChI=1S/C21H22N2O6/c1-27-19(25)9-14-8-16-15-7-13(23-21(26)12-3-2-6-22-10-12)4-5-17(15)29-20(16)18(11-24)28-14/h2-7,10,14,16,18,20,24H,8-9,11H2,1H3,(H,23,26)/t14-,16-,18-,20+/m0/s1	COC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CN=CC=C4	C21H22N2O6	RMTKIWQMYKPUOR-PFSLXQJOSA-N	398.410				lincs	LSM-34343;	;formula	C21H22N2O6
chebi:114606				N-(3,4-dimethylphenyl)-5-(2-furanyl)-3-isoxazolecarboxamide		VETPWJIYZLGEPA-UHFFFAOYSA-N	282.295	InChI=1S/C16H14N2O3/c1-10-5-6-12(8-11(10)2)17-16(19)13-9-15(21-18-13)14-4-3-7-20-14/h3-9H,1-2H3,(H,17,19)	CC1=C(C=C(C=C1)NC(=O)C2=NOC(=C2)C3=CC=CO3)C	C16H14N2O3				lincs	LSM-26068;	;formula	C16H14N2O3
chebi:98193				LSM-9572		C32H38N2O4	VTQGPDBOURHJNB-DLWGQWRRSA-N	514.656	InChI=1S/C32H38N2O4/c1-22-18-34(23(2)20-35)32(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-38-30(22)19-33(4)31(36)24(3)25-12-6-5-7-13-25/h5-17,22-24,30,35H,18-21H2,1-4H3/t22-,23+,24+,30-/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H](C)C4=CC=CC=C4)[C@@H](C)CO		chebi:22160		lincs	LSM-9572;	;formula	C32H38N2O4
chebi:92742				2-(2-chloro-4-fluorophenoxy)-N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]acetamide		OGGYCTMNWHLDPZ-UHFFFAOYSA-N	C18H15ClFN3O3	CC1=C(C=C(C=C1)C2=NN=C(O2)NC(=O)COC3=C(C=C(C=C3)F)Cl)C	375.782	InChI=1S/C18H15ClFN3O3/c1-10-3-4-12(7-11(10)2)17-22-23-18(26-17)21-16(24)9-25-15-6-5-13(20)8-14(15)19/h3-8H,9H2,1-2H3,(H,21,23,24)		chebi:35618		lincs	LSM-2937;	;formula	C18H15ClFN3O3
chebi:97161				1-(2,5-difluorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H30F2N4O4	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C	476.517	KJNJKXAQFIYZGQ-GTQRCTGISA-N	InChI=1S/C24H30F2N4O4/c1-14-11-27-15(2)13-34-21-8-6-17(10-18(21)23(31)30(3)12-22(14)33-4)28-24(32)29-20-9-16(25)5-7-19(20)26/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15+,22+/m1/s1		chebi:24995		lincs	LSM-8540;	;formula	C24H30F2N4O4
chebi:115537				N-(4-fluorophenyl)-2-(5-methoxy-1-oxo-2-isoquinolinyl)acetamide		InChI=1S/C18H15FN2O3/c1-24-16-4-2-3-15-14(16)9-10-21(18(15)23)11-17(22)20-13-7-5-12(19)6-8-13/h2-10H,11H2,1H3,(H,20,22)	C18H15FN2O3	326.322	COC1=CC=CC2=C1C=CN(C2=O)CC(=O)NC3=CC=C(C=C3)F	ICUFVCYRCLHYOA-UHFFFAOYSA-N				lincs	LSM-26994;	;formula	C18H15FN2O3
chebi:115176				1-(3-fluorophenyl)-3-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C	C25H33FN4O4	BCUUTPUMPAWJAT-QQMNAOGKSA-N	InChI=1S/C25H33FN4O4/c1-16-13-29(3)17(2)15-34-22-10-9-20(12-21(22)24(31)30(4)14-23(16)33-5)28-25(32)27-19-8-6-7-18(26)11-19/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17-,23-/m0/s1	472.553		chebi:24995		lincs	LSM-26636;	;formula	C25H33FN4O4
chebi:50482				heptatrienoic acid		heptatrienoic acid	C7H8O2		chebi:59554		formula	C7H8O2
chebi:84894				hexane-2,5-diol		2,5-hexanediol	118.17420	InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3	OHMBHFSEKCCCBW-UHFFFAOYSA-N	CC(O)CCC(C)O	2,5-Dihydroxyhexane	diisopropanol	C6H14O2	hexane-2,5-diol				cas	2935-44-6;	;reaxys	18761667;	;formula	C6H14O2
chebi:28828		chebi:2370	chebi:21564		ethyl N-acetyl-L-tyrosinate		251.27840	N-Acetyl-L-tyrosine ethyl ester	SKAWDTAMLOJQNK-LBPRGKRZSA-N	CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O	InChI=1S/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/t12-/m0/s1	ethyl N-acetyl-L-tyrosinate	Ac-Tyr-OEt	C13H17NO4		chebi:23990	chebi:22160		cas	840-97-1;	;kegg	C01657;	;formula	C13H17NO4
chebi:99414				N-[(2R,4aS,12aR)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzenesulfonamide		InChI=1S/C31H32FN3O6S/c1-34-27-11-10-24(17-30(36)35-14-13-20-5-2-3-6-21(20)18-35)41-29(27)19-40-28-12-9-23(16-26(28)31(34)37)33-42(38,39)25-8-4-7-22(32)15-25/h2-9,12,15-16,24,27,29,33H,10-11,13-14,17-19H2,1H3/t24-,27+,29+/m1/s1	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)F)CC(=O)N5CCC6=CC=CC=C6C5	ZIFILFAABSOBLR-QXGAZULMSA-N	C31H32FN3O6S	593.668				lincs	LSM-10793;	;formula	C31H32FN3O6S
chebi:85889				(Z)-hex-3-enoyl-CoA		cis-3-hexenoyl-coenzyme A	CC\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(3Z)-hexenoyl-coenzyme A	C27H44N7O17P3S	cis-hex-3-enoyl-coenzyme A	(Z)-hex-3-enoyl-coenzyme A	(3Z)-hexenoyl-CoA	InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b6-5-/t16-,20-,21-,22+,26-/m1/s1	cis-3-hexenoyl-CoA	5'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-hex-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	SKDDJNFRAZIJIG-KEOONSNPSA-N	cis-hex-3-enoyl-CoA	863.66100		chebi:61907	chebi:27773		reaxys	11165740;	;formula	C27H44N7O17P3S
chebi:125652				LSM-37213		C105H173N39O23S	CC[C@H](C)[C@@H](C(=O)N[C@@]1(CCCC=CCCC[C@](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(C)C)CS)CCCNC(=N)N)(C)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](CC3=CNC=N3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)CCNC(=O)C	2381.815	ZEYVWTPUGCVPPJ-HVHKEXCISA-N	InChI=1S/C105H173N39O23S/c1-11-57(6)80(96(165)144-105(10)36-19-15-13-12-14-18-35-104(9,143-95(164)69(31-24-41-124-103(115)116)133-94(163)77(52-168)138-89(158)72(44-56(4)5)139-98(105)167)97(166)140-75(47-62-50-118-54-127-62)92(161)136-74(46-61-49-117-53-126-61)91(160)137-76(51-145)93(162)142-81(58(7)146)82(106)151)141-87(156)68(30-23-40-123-102(113)114)131-83(152)65(27-20-37-120-99(107)108)129-84(153)66(28-21-38-121-100(109)110)132-88(157)71(43-55(2)3)135-85(154)67(29-22-39-122-101(111)112)130-86(155)70(32-33-79(149)150)134-90(159)73(128-78(148)34-42-119-59(8)147)45-60-48-125-64-26-17-16-25-63(60)64/h12-13,16-17,25-26,48-50,53-58,65-77,80-81,125,145-146,168H,11,14-15,18-24,27-47,51-52H2,1-10H3,(H2,106,151)(H,117,126)(H,118,127)(H,119,147)(H,128,148)(H,129,153)(H,130,155)(H,131,152)(H,132,157)(H,133,163)(H,134,159)(H,135,154)(H,136,161)(H,137,160)(H,138,158)(H,139,167)(H,140,166)(H,141,156)(H,142,162)(H,143,164)(H,144,165)(H,149,150)(H4,107,108,120)(H4,109,110,121)(H4,111,112,122)(H4,113,114,123)(H4,115,116,124)/t57-,58+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,80-,81-,104+,105+/m0/s1		chebi:15841		lincs	LSM-37213;	;formula	C105H173N39O23S
chebi:117571				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		C24H35N3O6	NDUFHUOGHUIKBH-RMIRKMSDSA-N	InChI=1S/C24H35N3O6/c1-31-15-23(30)26-16-5-6-20-18(11-16)19-12-17(32-21(14-28)24(19)33-20)13-22(29)25-7-10-27-8-3-2-4-9-27/h5-6,11,17,19,21,24,28H,2-4,7-10,12-15H2,1H3,(H,25,29)(H,26,30)/t17-,19+,21-,24-/m1/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCCN4CCCCC4	461.552				lincs	LSM-29020;	;formula	C24H35N3O6
chebi:100096				N-[2-[(2R,5R,6R)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-(1-piperidinyl)propanamide		QYROUQDLUMQXKE-NRSPTQNISA-N	C1CCN(CC1)CCC(=O)NCC[C@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC(=CC=C3)Cl	InChI=1S/C22H34ClN3O5S/c23-17-5-4-6-19(15-17)32(29,30)25-20-8-7-18(31-21(20)16-27)9-11-24-22(28)10-14-26-12-2-1-3-13-26/h4-6,15,18,20-21,25,27H,1-3,7-14,16H2,(H,24,28)/t18-,20-,21+/m1/s1	C22H34ClN3O5S	488.042				lincs	LSM-11475;	;formula	C22H34ClN3O5S
chebi:88789				DG(14:0/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)		DG(36:5)	DG(14:0/22:5)	Diacylglycerol(14:0/22:5)	DAG(36:5)	614.940	1-Myristoyl-2-docosapentaenoyl-sn-glycerol	Diacylglycerol	Diacylglycerol(14:0/22:5w6)	Diglyceride	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate	1-Myristoyl-2-osbondoyl-sn-glycerol	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	DAG(14:0/22:5w6)	Diacylglycerol(14:0/22:5n6)	DG(14:0/22:5w6)	DAG(14:0/22:5n6)	DG(14:0/22:5n6)	Diacylglycerol(36:5)	C39H66O5	DAG(14:0/22:5)	ILUYFTWKNLJHOS-BJTCJBOMSA-N	InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h11,13,16-17,19-20,22,24,28,30,37,40H,3-10,12,14-15,18,21,23,25-27,29,31-36H2,1-2H3/b13-11-,17-16-,20-19-,24-22-,30-28-/t37-/m0/s1		chebi:18035		hmdb	HMDB07032;	;pmid	20671299;	;formula	C39H66O5
chebi:85749				triacylglycerol 56:7		[*]C(=O)OCC(COC([*])=O)OC([*])=O	C59H100O6	TAG(56:7)	TG(56:7)	905.4217		chebi:17855		formula	C59H100O6
chebi:107103				2-chloro-4,5-difluoro-N-(5-methyl-2-pyridinyl)benzamide		InChI=1S/C13H9ClF2N2O/c1-7-2-3-12(17-6-7)18-13(19)8-4-10(15)11(16)5-9(8)14/h2-6H,1H3,(H,17,18,19)	CC1=CN=C(C=C1)NC(=O)C2=CC(=C(C=C2Cl)F)F	C13H9ClF2N2O	282.674	LPWXUONYIRUZDS-UHFFFAOYSA-N				lincs	LSM-18457;	;formula	C13H9ClF2N2O
chebi:71753				phosphatidylethanolamine 42:6 zwitterion		phosphatidylethanolamine(42:6)	PE(42:6)	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C47H82NO8P	820.1296	PE 42:6		chebi:64612		formula	C47H82NO8P
chebi:73597				Lys-Thr-Trp-Tyr		KTWY	K-T-W-Y	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	596.67460	C30H40N6O7	L-Lys-L-Thr-L-Trp-L-Tyr	InChI=1S/C30H40N6O7/c1-17(37)26(36-27(39)22(32)7-4-5-13-31)29(41)34-24(15-19-16-33-23-8-3-2-6-21(19)23)28(40)35-25(30(42)43)14-18-9-11-20(38)12-10-18/h2-3,6,8-12,16-17,22,24-26,33,37-38H,4-5,7,13-15,31-32H2,1H3,(H,34,41)(H,35,40)(H,36,39)(H,42,43)/t17-,22+,24+,25+,26+/m1/s1	L-lysyl-L-threonyl-L-tryptophyl-L-tyrosine	JMENHIOOENGKIL-JGFWFPDNSA-N		chebi:48030		formula	C30H40N6O7
chebi:57259				2-deoxy-alpha-D-ribose 1-phosphate(2-)		212.09450	2-deoxy-alpha-D-erythro-pentofuranose 1-phosphate	InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5+/m0/s1	2-deoxy-1-O-phosphonato-alpha-D-erythro-pentofuranose	2-deoxy-alpha-D-ribose 1-phosphate	C5H9O7P	OC[C@H]1O[C@@H](C[C@@H]1O)OP([O-])([O-])=O	KBDKAJNTYKVSEK-VPENINKCSA-L				formula	C5H9O7P
chebi:13759		chebi:2587		alkylamine		N[*]	Alkylamine	H2NR		chebi:32877		kegg	C01664;	;formula	H2NR
chebi:120343				2-[(2S,5R,6R)-5-[[anilino(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetic acid		BUQXSKBONOCLOA-XQQFMLRXSA-N	C1C[C@H]([C@@H](O[C@@H]1CC(=O)O)CO)NC(=O)NC2=CC=CC=C2	308.330	InChI=1S/C15H20N2O5/c18-9-13-12(7-6-11(22-13)8-14(19)20)17-15(21)16-10-4-2-1-3-5-10/h1-5,11-13,18H,6-9H2,(H,19,20)(H2,16,17,21)/t11-,12+,13-/m0/s1	C15H20N2O5				lincs	LSM-31786;	;formula	C15H20N2O5
chebi:84818				1-octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine		787.6091	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C44H86NO8P		chebi:66857		formula	C44H86NO8P
chebi:125152				LSM-36617		InChI=1S/C21H21NO5S/c1-25-16-12-14(13-17(26-2)21(16)27-3)9-10-20(24)22-15(6-4-8-19(22)23)18-7-5-11-28-18/h4-5,7-13,15H,6H2,1-3H3	COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2C(CC=CC2=O)C3=CC=CS3	399.462	MSUVDRBASYAIJC-UHFFFAOYSA-N	C21H21NO5S				lincs	LSM-36617;	;formula	C21H21NO5S
chebi:121009				4,4,4-trifluoro-2-[(4-methylanilino)methylidene]-1-thiophen-2-ylbutane-1,3-dione		ZWUIXYWYOXPDMQ-UHFFFAOYSA-N	C16H12F3NO2S	339.334	CC1=CC=C(C=C1)NC=C(C(=O)C2=CC=CS2)C(=O)C(F)(F)F	InChI=1S/C16H12F3NO2S/c1-10-4-6-11(7-5-10)20-9-12(15(22)16(17,18)19)14(21)13-3-2-8-23-13/h2-9,20H,1H3				lincs	LSM-32452;	;formula	C16H12F3NO2S
chebi:58462				7,8-dihydroneopterin 3'-triphosphate(4-)		(2R,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl triphosphate	DGGUVLXVLHAAGT-XINAWCOVSA-J	7,8-dihydroneopterin 3'-triphosphate tetracation	491.13860	7,8-dihydroneopterin 3'-triphosphate	C9H12N5O13P3	Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O	InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6+/m1/s1				formula	C9H12N5O13P3
chebi:44507				(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol		InChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6-,7-,8-/m1/s1	3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL	C8H13NO4S	DRHXTSWSUAJOJZ-FMDGEEDCSA-N	[H]OC([H])([H])[C@@]1([H])O[C@]2([H])SC(=N[C@]2([H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[H]	219.25916	(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol				pdbechem	NGT;	;formula	C8H13NO4S
chebi:75273				sodium tetradecyl sulfate		7-Ethyl-2-methyl-4-undecanol sulfate sodium salt	InChI=1S/C14H30O4S.Na/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17;/h12-14H,5-11H2,1-4H3,(H,15,16,17);/q;+1/p-1	316.43200	sodium tetradecyl sulfate	niaproof 4	Tetradecyl sulfate de sodium	Sotradecol	Sodium 7-ethyl-2-methyl-4-undecanol sulfate	C14H29NaO4S	Tetradecilsulfato sodico	FVEFRICMTUKAML-UHFFFAOYSA-M	[Na+].CCCCC(CC)CCC(CC(C)C)OS([O-])(=O)=O	Sodium 2-methyl-7-ethylundecanol-4-sulfate	Natrii tetradecylis sulfa	sodium 7-ethyl-2-methylundecan-4-yl sulfate				kegg	D06882;	;formula	C14H29NaO4S;	;cas	139-88-8;	;patent	WO2006086837;	;pmid	23225986	21649821	22803271	23759722	23064824	23449774	23395642	22788899	23499128	23830674	22547840	23471094;	;reaxys	11322406
chebi:36960				carbonothioic acid		H2CO2S	thiocarbonic acid	CH2O2S	carbonothioic acid				formula	CH2O2S
chebi:88655				PI(18:2(9Z,12Z)/20:0)		[(2R)-2-(icosanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(18:2w6/20:0)	QCAZKMDOOBRWLU-CKXJZSFQSA-N	PI(38:2)	PI(18:2w6/20:0)	C47H87O13P	Phosphatidylinositol(18:2/20:0)	PI(18:2n6/20:0)	PI(18:2/20:0)	1-Linoleoyl-2-arachidonyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(18:2w6/20:0)	1-(9Z,12Z-Octadecadienoyl)-2-eicosanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(38:2)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])(O)=O	PIno(38:2)	PIno(18:2n6/20:0)	891.161	Phosphatidylinositol(18:2n6/20:0)	InChI=1S/C47H87O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,39,42-47,50-54H,3-11,13,15-17,19-20,22-38H2,1-2H3,(H,55,56)/b14-12-,21-18-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	PIno(18:2/20:0)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09851;	;metacyc	Phosphatidylinositols;	;formula	C47H87O13P;	;pmid	20671299
chebi:78773				beta-ascarylopyranose		KYPWIZMAJMNPMJ-KCDKBNATSA-N	beta-L-ascarylopyranose	3,6-dideoxy-beta-L-arabino-hexopyranose	C6H12O4	3,6-dideoxy-beta-L-mannopyranose	148.15710	C[C@@H]1O[C@H](O)[C@H](O)C[C@H]1O	InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5+,6-/m0/s1		chebi:78771		reaxys	4903686;	;formula	C6H12O4
chebi:71018				p-hydroxyhippuric acid		[(4-hydroxybenzoyl)amino]acetic acid	ZMHLUFWWWPBTIU-UHFFFAOYSA-N	4-Hydroxyhippuric acid	4-Hydroxybenzoylglycine	195.17210	InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)	C9H9NO4	OC(=O)CNC(=O)c1ccc(O)cc1	N-(4-hydroxybenzoyl)glycine		chebi:16180		cas	2482-25-9;	;hmdb	HMDB13678;	;pmid	22770225	6547446	2620456;	;formula	C9H9NO4;	;reaxys	2110458
chebi:130125				2-[(2R,4aR,12aR)-5-methyl-8-[[(5-methyl-3-isoxazolyl)-oxomethyl]amino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		TWAPEWVDHQLIDV-QBIMZIAESA-N	InChI=1S/C21H23N3O7/c1-11-7-15(23-31-11)20(27)22-12-3-6-17-14(8-12)21(28)24(2)16-5-4-13(9-19(25)26)30-18(16)10-29-17/h3,6-8,13,16,18H,4-5,9-10H2,1-2H3,(H,22,27)(H,25,26)/t13-,16-,18+/m1/s1	C21H23N3O7	CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@@H](O4)CC(=O)O)N(C3=O)C	429.424				lincs	LSM-41675;	;formula	C21H23N3O7
chebi:123872				4-(dimethylamino)-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		ZCLFEQBFHRMJFK-BESNRVDSSA-N	InChI=1S/C34H53N5O5/c1-25-21-39(26(2)24-40)34(42)30-20-29(36-33(41)11-9-18-37(4)5)12-13-31(30)44-27(3)10-7-8-19-43-32(25)23-38(6)22-28-14-16-35-17-15-28/h12-17,20,25-27,32,40H,7-11,18-19,21-24H2,1-6H3,(H,36,41)/t25-,26-,27+,32-/m1/s1	C34H53N5O5	611.816	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3		chebi:24995		lincs	LSM-35314;	;formula	C34H53N5O5
chebi:101199				1-[(2S,3R)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea		InChI=1S/C23H31ClFN3O5S/c1-16(13-28(17(2)15-29)23(30)26-21-8-6-5-7-20(21)25)22(33-4)14-27(3)34(31,32)19-11-9-18(24)10-12-19/h5-12,16-17,22,29H,13-15H2,1-4H3,(H,26,30)/t16-,17+,22-/m0/s1	PIYRLUCWZXVSBU-JKSBSHDWSA-N	C23H31ClFN3O5S	516.028	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC		chebi:35358		lincs	LSM-12568;	;formula	C23H31ClFN3O5S
chebi:130616				[(1R)-2-[(4-fluorophenyl)methyl]-7-methoxy-1'-(2-pyridinylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		472.555	JXCOUSRHXUUARO-VWLOTQADSA-N	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)CC5=CC=CC=N5)CC6=CC=C(C=C6)F)CO	C28H29FN4O2	InChI=1S/C28H29FN4O2/c1-35-22-9-10-23-24(12-22)31-27-25(15-34)33(13-19-5-7-20(29)8-6-19)18-28(26(23)27)16-32(17-28)14-21-4-2-3-11-30-21/h2-12,25,31,34H,13-18H2,1H3/t25-/m0/s1				lincs	LSM-42165;	;formula	C28H29FN4O2
chebi:59173				bivalirudin		C98H138N24O33	2180.28530	bivalirudin	bivalirudina	InChI=1S/C98H138N24O33/c1-5-52(4)82(96(153)122-39-15-23-70(122)92(149)114-60(30-34-79(134)135)85(142)111-59(29-33-78(132)133)86(143)116-64(43-55-24-26-56(123)27-25-55)89(146)118-67(97(154)155)40-51(2)3)119-87(144)61(31-35-80(136)137)112-84(141)58(28-32-77(130)131)113-88(145)63(42-54-18-10-7-11-19-54)117-90(147)66(45-81(138)139)110-76(129)50-107-83(140)65(44-71(100)124)109-75(128)49-106-73(126)47-104-72(125)46-105-74(127)48-108-91(148)68-21-13-38-121(68)95(152)62(20-12-36-103-98(101)102)115-93(150)69-22-14-37-120(69)94(151)57(99)41-53-16-8-6-9-17-53/h6-11,16-19,24-27,51-52,57-70,82,123H,5,12-15,20-23,28-50,99H2,1-4H3,(H2,100,124)(H,104,125)(H,105,127)(H,106,126)(H,107,140)(H,108,148)(H,109,128)(H,110,129)(H,111,142)(H,112,141)(H,113,145)(H,114,149)(H,115,150)(H,116,143)(H,117,147)(H,118,146)(H,119,144)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,154,155)(H4,101,102,103)/t52-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,82-/m0/s1	(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid	D-phenylalanyl-L-prolyl-L-arginyl-L-prolylglycylglycylglycylglycyl-L-asparaginylglycyl-L-alpha-aspartyl-L-phenylalanyl-L-alpha-glutamyl-L-alpha-glutamyl-L-isoleucyl-L-prolyl-L-alpha-glutamyl-L-alpha-glutamyl-L-tyrosyl-L-leucine	bivalirudine	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(O)=O	OIRCOABEOLEUMC-GEJPAHFPSA-N	bivalirudinum		chebi:15841		cas	128270-60-0;	;drugbank	DB00006;	;beilstein	12004535;	;formula	C98H138N24O33;	;patent	WO9102750
chebi:50687				metronidazole hydrochloride		Cl.Cc1ncc(n1CCO)[N+]([O-])=O	Metronidazole HCl	InChI=1S/C6H9N3O3.ClH/c1-5-7-4-6(9(11)12)8(5)2-3-10;/h4,10H,2-3H2,1H3;1H	FPTPAIQTXYFGJC-UHFFFAOYSA-N	2-Methyl-5-nitroimidazole-1-ethanol monohydrochloride	C6H10ClN3O3	2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanol hydrochloride	2-Methyl-5-nitroimidazole-1-ethanol hydrochloride	Flagyl	207.61500				beilstein	11001903;	;kegg	D05016;	;formula	C6H10ClN3O3;	;cas	69198-10-3;	;drugbank	DB00916;	;reaxys	11001903;	;pmid	7464682	4083286	4003408	7064251
chebi:118822				2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[(3-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-(4-pyrimidinylmethyl)acetamide		C21H27N5O5	InChI=1S/C21H27N5O5/c1-30-16-4-2-3-14(9-16)25-21(29)26-18-6-5-17(31-19(18)12-27)10-20(28)23-11-15-7-8-22-13-24-15/h2-4,7-9,13,17-19,27H,5-6,10-12H2,1H3,(H,23,28)(H2,25,26,29)/t17-,18-,19+/m1/s1	429.470	UTNFYOAWBFBPFR-QRVBRYPASA-N	COC1=CC=CC(=C1)NC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCC3=NC=NC=C3				lincs	LSM-30271;	;formula	C21H27N5O5
chebi:27818		chebi:10244		alpha-D-glucose 3-phosphate		JZWRCHGIQIXEPB-TVIMKVIFSA-N	OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O	3-O-phosphono-alpha-D-glucopyranose	InChI=1S/C6H13O9P/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4-,5+,6+/m1/s1	alpha-D-Glucose 3-phosphate	260.13578	C6H13O9P	alpha-D-glucopyranose 3-(dihydrogen phosphate)		chebi:22388		kegg	C03811;	;formula	C6H13O9P
chebi:114830				4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-quinolinecarboxylic acid ethyl ester		C20H18N2O4	350.369	InChI=1S/C20H18N2O4/c1-2-24-20(23)15-12-21-16-6-4-3-5-14(16)19(15)22-13-7-8-17-18(11-13)26-10-9-25-17/h3-8,11-12H,2,9-10H2,1H3,(H,21,22)	CCOC(=O)C1=C(C2=CC=CC=C2N=C1)NC3=CC4=C(C=C3)OCCO4	FVNDGSXKACRQMH-UHFFFAOYSA-N				lincs	LSM-26292;	;formula	C20H18N2O4
chebi:131302				LSM-34798		KYYXEPVJTZNLJM-UHFFFAOYSA-N	285.732	C1CC2=C(N3C(=NC=N3)N=C2C1)NC4=CC(=CC=C4)Cl	InChI=1S/C14H12ClN5/c15-9-3-1-4-10(7-9)18-13-11-5-2-6-12(11)19-14-16-8-17-20(13)14/h1,3-4,7-8,18H,2,5-6H2	C14H12ClN5				lincs	LSM-34798;	;formula	C14H12ClN5
chebi:88624				PI(18:1(11Z)/20:4(8Z,11Z,14Z,17Z))		1-Vaccenoyl-2-eicsoic acid	PIno(18:1w7/20:4w3)	1-Vaccenoyl-2-eicsoatetraenoyl-sn-glycero-3-phosphoinositol	HKZUQGZNSPCSAQ-JRRRANSLSA-N	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])(O)=O	Phosphatidylinositol(18:1w7/20:4w3)	PI(18:1w7/20:4w3)	885.114	PI(18:1n7/20:4n3)	1-(11Z-Octadecenoyl)-2-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(18:1/20:4)	PIno(38:5)	PI(38:5)	1-Vaccenoyl-2-eicsoate	PIno(18:1n7/20:4n3)	InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,22,24,39,42-47,50-54H,3-4,6,8-10,12,15,18,20-21,23,25-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,16-14-,19-17-,24-22-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	Phosphatidylinositol(38:5)	Phosphatidylinositol(18:1/20:4)	PI(18:1/20:4)	Phosphatidylinositol(18:1n7/20:4n3)	C47H81O13P		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09833;	;metacyc	Phosphatidylinositols;	;formula	C47H81O13P;	;pmid	20671299
chebi:130259				1-[(3R,9R,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		734.828	ZUCJYVPDHBVELS-PIMCHDTMSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4	InChI=1S/C36H45F3N4O7S/c1-24-21-43(25(2)23-44)34(45)31-20-29(41-35(46)40-28-15-13-27(14-16-28)36(37,38)39)17-18-32(31)50-26(3)10-8-9-19-49-33(24)22-42(4)51(47,48)30-11-6-5-7-12-30/h5-7,11-18,20,24-26,33,44H,8-10,19,21-23H2,1-4H3,(H2,40,41,46)/t24-,25+,26-,33+/m1/s1	C36H45F3N4O7S		chebi:24995		lincs	LSM-41808;	;formula	C36H45F3N4O7S
chebi:30075				dibromide(.1-)		[Br2](.-)	Br2(.-)	LTDXHAFASXANOM-UHFFFAOYSA-N	159.80800	Br[Br-]	InChI=1S/Br2/c1-2/q-1	dibromide(.1-)	Br2		chebi:36889		gmelin	1184;	;formula	Br2
chebi:34537				Androstane-3,17-diol dipropionate		CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CC	InChI=1S/C25H40O4/c1-5-22(26)28-17-11-13-24(3)16(15-17)7-8-18-19-9-10-21(29-23(27)6-2)25(19,4)14-12-20(18)24/h16-21H,5-15H2,1-4H3/t16-,17+,18-,19-,20-,21-,24-,25-/m0/s1	FWAYUWSHYLKUEY-LFWYWRBCSA-N	5alpha-Androstane-3alpha,17beta-diol dipropionate	404.584	Androstane-3,17-diol dipropionate	C25H40O4				cas	4350-14-5;	;kegg	C14624;	;formula	C25H40O4
chebi:113714				4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C28H38N4O6	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@@H](C)CO	InChI=1S/C28H38N4O6/c1-17(2)29-28(37)30-22-10-11-24-23(12-22)26(34)32(19(4)16-33)13-18(3)25(38-24)15-31(5)14-20-6-8-21(9-7-20)27(35)36/h6-12,17-19,25,33H,13-16H2,1-5H3,(H,35,36)(H2,29,30,37)/t18-,19-,25-/m0/s1	IVCWXLSTMUVHLA-MHPIHPPYSA-N	526.626		chebi:22723		lincs	LSM-25146;	;formula	C28H38N4O6
chebi:126633				N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylbenzenesulfonamide		MJHLLXRZRXRNAA-SLFFLAALSA-N	InChI=1S/C20H26N2O3S/c1-15(2)22(26(24,25)17-11-7-4-8-12-17)13-18-20(19(14-23)21-18)16-9-5-3-6-10-16/h3-12,15,18-21,23H,13-14H2,1-2H3/t18-,19-,20+/m0/s1	CC(C)N(C[C@H]1[C@H]([C@@H](N1)CO)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3	C20H26N2O3S	374.499				lincs	LSM-38196;	;formula	C20H26N2O3S
chebi:67559				5Z-7-oxozeaenol		COc1cc(O)c2C(=O)O[C@@H](C)C\\C=C/C(=O)[C@@H](O)[C@@H](O)C\\C=C\\c2c1	NEQZWEXWOFPKOT-BYRRXHGESA-N	LL-Z1640-2	C19H22O7	InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/m0/s1	(3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione	362.37380		chebi:35618	chebi:25106	chebi:35681		reaxys	8800797;	;formula	C19H22O7;	;pmid	21513293
chebi:97456				2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC5=C(C=C4)OCO5	C24H28N2O6	440.490	InChI=1S/C24H28N2O6/c1-26(2)15-4-6-19-17(8-15)18-9-16(31-22(12-27)24(18)32-19)10-23(28)25-11-14-3-5-20-21(7-14)30-13-29-20/h3-8,16,18,22,24,27H,9-13H2,1-2H3,(H,25,28)/t16-,18-,22-,24+/m1/s1	XORJDKZTELKQNH-MJHBTERZSA-N				lincs	LSM-8835;	;formula	C24H28N2O6
chebi:113387				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C)N=N2)[C@@H](C)CO	C24H37N5O3	443.583	InChI=1S/C24H37N5O3/c1-18-8-5-6-9-21(18)13-27(4)15-23-19(2)12-29(20(3)16-30)24(31)10-7-11-28-14-22(17-32-23)25-26-28/h5-6,8-9,14,19-20,23,30H,7,10-13,15-17H2,1-4H3/t19-,20-,23-/m0/s1	RZJYZFKNZOCSJO-JTAQYXEDSA-N		chebi:24995		lincs	LSM-24797;	;formula	C24H37N5O3
chebi:104864				N-[(3R,9R,10R)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C35H52N4O6	InChI=1S/C35H52N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-34(42)28-14-8-7-9-15-28)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)33(41)16-12-19-37(4)5/h7-9,14-15,17-18,21,25-27,32,40H,10-13,16,19-20,22-24H2,1-6H3,(H,36,42)/t25-,26-,27-,32+/m1/s1	ZMTJRORPEDZKCY-XLXCLFHOSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	624.812		chebi:24995		lincs	LSM-16227;	;formula	C35H52N4O6
chebi:91818				(7S,9S)-9-acetyl-7-[(4-amino-5-hydroxy-6-methyl-2-oxanyl)oxy]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione		527.521	CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O	InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10?,14?,16-,17?,22?,27-/m0/s1	C27H29NO10	STQGQHZAVUOBTE-JYZNYWJRSA-N				lincs	LSM-1731;	;formula	C27H29NO10
chebi:36737				bilene		C19H18N4	bilene				formula	C19H18N4
chebi:74140				2-hydroxytetracosanoyl-CoA		2-hydroxylignoceroyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxytetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	RFMGUQJXIXHESC-YPMIVOHTSA-N	C45H82N7O18P3S	InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(53)44(58)74-28-27-47-35(54)25-26-48-42(57)39(56)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-38(69-71(59,60)61)37(55)43(68-34)52-32-51-36-40(46)49-31-50-41(36)52/h31-34,37-39,43,53,55-56H,4-30H2,1-3H3,(H,47,54)(H,48,57)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t33?,34-,37-,38-,39+,43-/m1/s1	2-hydroxy-C24:0-CoA	2-hydroxytetracosanoyl-coenzyme A	2-hydroxylignoceroyl-CoA	1134.15500		chebi:61910	chebi:61902		formula	C45H82N7O18P3S
chebi:115150				N-[(4S,7R,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C28H36FN3O5/c1-6-9-26(33)30-20-12-13-24-22(14-20)27(34)31(4)16-25(36-5)18(2)15-32(19(3)17-37-24)28(35)21-10-7-8-11-23(21)29/h7-8,10-14,18-19,25H,6,9,15-17H2,1-5H3,(H,30,33)/t18-,19+,25-/m1/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C	C28H36FN3O5	513.602	CNOFTFCPQVHJBJ-HHJKRLRDSA-N		chebi:24995		lincs	LSM-26611;	;formula	C28H36FN3O5
chebi:101140				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		InChI=1S/C25H34N2O6/c28-15-22-24-20(13-18(32-22)14-23(29)27-8-2-1-3-9-27)19-12-17(4-5-21(19)33-24)26-25(30)16-6-10-31-11-7-16/h4-5,12,16,18,20,22,24,28H,1-3,6-11,13-15H2,(H,26,30)/t18-,20-,22+,24+/m1/s1	SADUCKDCBXEUGG-NROSNUSPSA-N	C25H34N2O6	C1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	458.548				lincs	LSM-12509;	;formula	C25H34N2O6
chebi:98969				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(3-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CN=CC=C5	481.542	InChI=1S/C26H31N3O6/c30-15-23-25-21(11-19(34-23)12-24(31)28-14-16-2-1-7-27-13-16)20-10-18(3-4-22(20)35-25)29-26(32)17-5-8-33-9-6-17/h1-4,7,10,13,17,19,21,23,25,30H,5-6,8-9,11-12,14-15H2,(H,28,31)(H,29,32)/t19-,21-,23+,25+/m0/s1	UAPJRYKULVRBJS-FEGXGRLVSA-N	C26H31N3O6				lincs	LSM-10348;	;formula	C26H31N3O6
chebi:61558				(KDO)2-(palmitoleoyl)-lipid IVA		2082.45320	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-({(3R)-3-[(9Z)-hexadec-9-enoyloxy]tetradecanoyl}amino)-3-O-[(3R)-3-hydroxytetradecanoyl]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose	InChI=1S/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/b32-31-/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO	GUGOELZTMNFFOJ-MHGVWHNGSA-N	C100H182N2O38P2		chebi:25051		formula	C100H182N2O38P2
chebi:93202				1-[(5-chloro-1-naphthalenyl)sulfonyl]-1,4-diazepane		C15H17ClN2O2S	324.827	C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CC=C3Cl	InChI=1S/C15H17ClN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2	OZSMSRIUUDGTEP-UHFFFAOYSA-N				lincs	LSM-3531;	;formula	C15H17ClN2O2S
chebi:91381				carbamic acid [(3R,5S,6R,7S,10S,11S)-6-hydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester		InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/t15-,17+,22+,23+,24-,26+/m1/s1	QTQAWLPCGQOSGP-UPLAMSTMSA-N	C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC	C29H40N2O9	560.637		chebi:24995		lincs	LSM-1108;	;formula	C29H40N2O9
chebi:90219				gentamycin 2''-phosphate dizwitterion		C1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3*)*)*)C*)[NH3+])[NH3+])OP([O-])(=O)[O-])*)*	C17H27N2O9PR6	a gentamycin 2''-phosphate	434.379				formula	C17H27N2O9PR6
chebi:29865		chebi:22716	chebi:3045		benzo[a]pyrene		Benzpyrene	C20H12	FMMWHPNWAFZXNH-UHFFFAOYSA-N	3,4-Benzpyrene	c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34	(B(a)P)	benzo[pqr]tetraphene	3,4-BP	InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H	BP	252.30928	3,4-Benzopyrene	benzo[def]chrysene	Benzo[a]pyrene	Benzo(a)pyrene				wikipedia	Benzo(a)pyrene;	;cas	50-32-8;	;lincs	LSM-2198;	;kegg	C07535;	;formula	C20H12;	;gmelin	262573;	;beilstein	1911333;	;pmid	16381670	7721048	26703252	7561049	16256111	1844333	26530167	11932001;	;reaxys	1911333
chebi:96839				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-naphthalenyl ester		509.598	C27H35N5O5	JATGFWCPGFHVCF-RLSLOFABSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)N=N2)[C@@H](C)CO	InChI=1S/C27H35N5O5/c1-19-14-32(20(2)17-33)26(34)9-6-12-31-15-23(28-29-31)18-36-25(19)16-30(3)27(35)37-24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13,15,19-20,25,33H,6,9,12,14,16-18H2,1-3H3/t19-,20-,25-/m0/s1		chebi:24995		lincs	LSM-8218;	;formula	C27H35N5O5
chebi:6329				L-alpha-amino-gamma-oxalylaminobutyric acid		190.15400	InChI=1S/C6H10N2O5/c7-3(5(10)11)1-2-8-4(9)6(12)13/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1	C6H10N2O5	N[C@@H](CCNC(=O)C(O)=O)C(O)=O	DSBZQNMJXKJWTO-VKHMYHEASA-N	(2S)-2-amino-4-[(carboxycarbonyl)amino]butanoic acid		chebi:28383	chebi:29347		cas	66592-71-0;	;kegg	C08266;	;knapsack	C00001338;	;reaxys	6290604;	;formula	C6H10N2O5
chebi:97406				4-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]oxan-3-yl]benzamide		KXCVLZMSFBFHGZ-RCCFBDPRSA-N	C20H23FN4O4	C1C[C@H]([C@H](O[C@@H]1CC(=O)NCC2=NC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F	InChI=1S/C20H23FN4O4/c21-14-3-1-13(2-4-14)20(28)25-17-6-5-16(29-18(17)11-26)9-19(27)23-10-15-7-8-22-12-24-15/h1-4,7-8,12,16-18,26H,5-6,9-11H2,(H,23,27)(H,25,28)/t16-,17+,18+/m0/s1	402.420				lincs	LSM-8785;	;formula	C20H23FN4O4
chebi:86014				3,22-dioxochol-4-en-24-oyl-CoA(4-)		1132.01400	C45H64N7O19P3S	3,22-diketochol-4-en-24-oyl-coenzyme A(4-)	3,22-diketochol-4-en-24-oyl-CoA(4-)	MUOUYOUSQGFFIP-GDRSPGQTSA-J	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3,22-dioxo-26,27-bisnor-chol-4-en-24-oyl-CoA	InChI=1S/C45H68N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-30,32,36-38,42,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,27-,28+,29-,30-,32+,36+,37+,38-,42+,44-,45+/m0/s1	3,22-dioxochol-4-en-24-oyl-coenzyme A(4-)		chebi:131622		metacyc	CPD-13699;	;formula	C45H64N7O19P3S
chebi:105186				1-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		442.552	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CC3)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	MNKHAAOLWRLKCW-CBGDNZLLSA-N	InChI=1S/C24H34N4O4/c1-15(2)26-24(31)27(5)13-21-16(3)12-28(17(4)14-29)23(30)20-10-19(9-8-18-6-7-18)11-25-22(20)32-21/h10-11,15-18,21,29H,6-7,12-14H2,1-5H3,(H,26,31)/t16-,17-,21-/m1/s1	C24H34N4O4		chebi:35618		lincs	LSM-16549;	;formula	C24H34N4O4
chebi:107733				8-[(2-fluoroanilino)hydrazinylidene]-1,3-dimethylpurine-2,6-dione		CN1C2=NC(=NNNC3=CC=CC=C3F)N=C2C(=O)N(C1=O)C	InChI=1S/C13H12FN7O2/c1-20-10-9(11(22)21(2)13(20)23)15-12(16-10)18-19-17-8-6-4-3-5-7(8)14/h3-6,17,19H,1-2H3	C13H12FN7O2	JIMOYWODDPRHFI-UHFFFAOYSA-N	317.279				lincs	LSM-19111;	;formula	C13H12FN7O2
chebi:36679				6H-benzo[de]isoquinoline		LCUJKHVOYDSFCY-UHFFFAOYSA-N	C1C=Cc2cncc3cccc1c23	167.20660	6H-benzo[de]isoquinoline	C12H9N	InChI=1S/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-3,5-8H,4H2		chebi:36677		formula	C12H9N
chebi:84549				1-palmitoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphoethanolamine		Phophatidylethanolamine(16:0/22:4w6)	PE(16:0/22:4n6)	InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,41H,3-10,12,14-16,19,22-23,25,27-40,44H2,1-2H3,(H,47,48)/b13-11-,18-17-,21-20-,26-24-/t41-/m1/s1	SQGZFCFLUVPOSZ-IVQYLSTHSA-N	GPEtn(16:0/22:4n6)	PE(16:0/22:4w6)	PE(16:0/22:4(7Z,10Z,13Z,16Z))	PE(16:0/22:4)	1-Palmitoyl-2-adrenoyl-sn-glycero-3-phosphoethanolamine	Phophatidylethanolamine(16:0/22:4n6)	C43H78NO8P	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	GPEtn(16:0/22:4)	GPEtn(16:0/22:4w6)	768.05510	(19R)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda(5)-phosphapentacosan-19-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate	1-hexadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphoethanolamine		chebi:64674		hmdb	HMDB08943;	;formula	C43H78NO8P;	;lipid_maps_instance	LMGP02010116
chebi:103024				2-[(1R,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		GQLDDSCVBIFPRR-DLBBVRJLSA-N	COCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4	C23H28N2O7S	476.545	InChI=1S/C23H28N2O7S/c1-30-10-9-24-22(27)13-16-12-19-18-11-15(25-33(28,29)17-5-3-2-4-6-17)7-8-20(18)32-23(19)21(14-26)31-16/h2-8,11,16,19,21,23,25-26H,9-10,12-14H2,1H3,(H,24,27)/t16-,19+,21+,23-/m0/s1		chebi:35358		lincs	LSM-14370;	;formula	C23H28N2O7S
chebi:100114				LSM-11493		VGVIGMMHZQAXDN-XLNZFTOWSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)CCC(F)(F)F)[C@H](C)CO	C27H33F3N2O4	506.558	InChI=1S/C27H33F3N2O4/c1-18-14-32(19(2)16-33)26(35)23-11-7-6-10-22(23)21-9-5-4-8-20(21)17-36-24(18)15-31(3)25(34)12-13-27(28,29)30/h4-11,18-19,24,33H,12-17H2,1-3H3/t18-,19+,24+/m0/s1		chebi:29348		lincs	LSM-11493;	;formula	C27H33F3N2O4
chebi:39428				perfluoropentane		InChI=1S/C5F12/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	dodecafluoropentane	288.03434	NJCBUSHGCBERSK-UHFFFAOYSA-N	C5F12				cas	678-26-2;	;beilstein	1712388;	;formula	C5F12
chebi:77085				hexadecanedioyl-CoA(5-)		3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[15-carboxylatopentadecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	GTCSHNMTNCXODY-CCAJQFMUSA-I	1030.88900	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCC([O-])=O	DC16:0- CoA(5-)	hexadecanedioyl-CoA	InChI=1S/C37H64N7O19P3S/c1-37(2,32(50)35(51)40-18-17-26(45)39-19-20-67-28(48)16-14-12-10-8-6-4-3-5-7-9-11-13-15-27(46)47)22-60-66(57,58)63-65(55,56)59-21-25-31(62-64(52,53)54)30(49)36(61-25)44-24-43-29-33(38)41-23-42-34(29)44/h23-25,30-32,36,49-50H,3-22H2,1-2H3,(H,39,45)(H,40,51)(H,46,47)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-5/t25-,30-,31-,32+,36-/m1/s1	hexadecanedioyl-coenzyme A(5-)	C37H59N7O19P3S				formula	C37H59N7O19P3S
chebi:107795				2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]thio]-N-[4-(1-pyrrolidinylsulfonyl)phenyl]acetamide		C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)CSC3=NC=C(C=C3)C4=NC5=CC=CC=C5N4	InChI=1S/C24H23N5O3S2/c30-22(26-18-8-10-19(11-9-18)34(31,32)29-13-3-4-14-29)16-33-23-12-7-17(15-25-23)24-27-20-5-1-2-6-21(20)28-24/h1-2,5-12,15H,3-4,13-14,16H2,(H,26,30)(H,27,28)	WZRCNNQIJZERPW-UHFFFAOYSA-N	C24H23N5O3S2	493.604		chebi:35358		lincs	LSM-19172;	;formula	C24H23N5O3S2
chebi:116185				[[2-[5-(2-chlorophenyl)-1-tetrazolyl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea		C14H14ClN7O2S	InChI=1S/C14H14ClN7O2S/c15-8-4-2-1-3-7(8)12-18-20-21-22(12)10-5-9(17-19-14(16)25)13-23-6-11(10)24-13/h1-4,10-11,13H,5-6H2,(H3,16,19,25)	YBDDQEKCHZFQOA-UHFFFAOYSA-N	C1C(C2COC(C1=NNC(=S)N)O2)N3C(=NN=N3)C4=CC=CC=C4Cl	379.826				lincs	LSM-27641;	;formula	C14H14ClN7O2S
chebi:65711				cystodytin E		(2E)-N-[2-hydroxy-2-(4-oxo-4H-pyrido[2,3,4-kl]acridin-6-yl)ethyl]-2-methylbut-2-enamide	373.40460	C\\C=C(/C)C(=O)NCC(O)C1=CC(=O)c2nccc3c4ccccc4nc1c23	KRUWAHKXRDZFIJ-KGVSQERTSA-N	InChI=1S/C22H19N3O3/c1-3-12(2)22(28)24-11-18(27)15-10-17(26)21-19-14(8-9-23-21)13-6-4-5-7-16(13)25-20(15)19/h3-10,18,27H,11H2,1-2H3,(H,24,28)/b12-3+	C22H19N3O3		chebi:51751	chebi:35681	chebi:51689		chemspider	10473434;	;pmid	1812214;	;formula	C22H19N3O3
chebi:31986				Phenanthroviridone aglycon		C18H11NO4	362.313	Cc1cc(O)c2c(c1)C1OC(=O)[C@H]([*])N1C1=C2C(=O)c2cccc(O)c2C1=O	Phenanthroviridone aglycon				kegg	C12439;	;formula	C18H11NO4
chebi:126478				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		C29H32Cl2N4O4	InChI=1S/C29H32Cl2N4O4/c1-18-14-35(19(2)17-36)29(38)23-13-22(33-28(37)21-8-10-32-11-9-21)5-7-26(23)39-27(18)16-34(3)15-20-4-6-24(30)25(31)12-20/h4-13,18-19,27,36H,14-17H2,1-3H3,(H,33,37)/t18-,19+,27+/m1/s1	GNLIZSFOCYRQDY-RYTUXRKISA-N	571.496	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO		chebi:25529		lincs	LSM-38042;	;formula	C29H32Cl2N4O4
chebi:52261		chebi:87199		rose bengal		InChI=1S/C20H4Cl4I4O5.2K/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2	C20H2Cl4I4K2O5	AZJPTIGZZTZIDR-UHFFFAOYSA-L	Red No. 105	[K+].[K+].[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12	Bengal rose	C.I. 45440	1049.85300	Rose bengale	Acid red 94	dipotassium 2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate				cas	11121-48-5;	;beilstein	4121962;	;pmid	26117192	25724798	26131664	25457982	25954827;	;formula	C20H2Cl4I4K2O5;	;reaxys	4121962
chebi:32770				3-fluoro-D-tyrosine		199.17904	VIIAUOZUUGXERI-SSDOTTSWSA-N	C9H10FNO3	D-3-fluorotyrosine	3-fluoro-D-tyrosine	InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m1/s1	(2R)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid	N[C@H](Cc1ccc(O)c(F)c1)C(O)=O		chebi:16733		cas	64024-06-2;	;beilstein	3204803;	;formula	C9H10FNO3
chebi:82292				benzo[c]phenanthrene		TUAHORSUHVUKBD-UHFFFAOYSA-N	3,4-benzophenanthrene	InChI=1S/C18H12/c1-3-7-16-13(5-1)9-11-15-12-10-14-6-2-4-8-17(14)18(15)16/h1-12H	C18H12	tetrahelicene	C12=C3C(=CC=C1C=CC4=C2C=CC=C4)C=CC=C3	benzo-3,4-phenanthrene	BcPh	benzo(c)phenanthrene	228.289	3,4-Benzphenanthrene	benzo[c]phenanthrene				wikipedia	Benzo(c)phenanthrene;	;kegg	C19197;	;formula	C18H12;	;cas	195-19-7;	;pmid	6586652	3107851	11409939	3592667;	;reaxys	1909296
chebi:64495				lysophosphatidylcholine O-16:1/0:0		LPC O-16:1/0:0	1-hexadecenyl-sn-glycero-3-phosphocholine	LysoPC(O-16:1)	Lysophosphatidylcholine(O-16:1/0:0)	C24H50NO6P	GPCho(O-16:1)	[H][C@@](O)(CO[*])COP([O-])(=O)OCC[N+](C)(C)C	479.34		chebi:64592		pmid	19347970;	;formula	C24H50NO6P
chebi:120679				3-chloro-6-ethyl-N'-(3-indolylidenemethyl)-1-benzothiophene-2-carbohydrazide		381.880	DZHPZXPLCPFDGI-UHFFFAOYSA-N	InChI=1S/C20H16ClN3OS/c1-2-12-7-8-15-17(9-12)26-19(18(15)21)20(25)24-23-11-13-10-22-16-6-4-3-5-14(13)16/h3-11,23H,2H2,1H3,(H,24,25)	C20H16ClN3OS	CCC1=CC2=C(C=C1)C(=C(S2)C(=O)NNC=C3C=NC4=CC=CC=C43)Cl				lincs	LSM-32121;	;formula	C20H16ClN3OS
chebi:49136				2-deoxy-2-((18)F)fluoro-aldehydo-D-glucose		181.14948	[H]C(=O)[C@H]([18F])[C@@H](O)[C@H](O)[C@H](O)CO	InChI=1S/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4+,5+,6+/m0/s1/i7-1	AOYNUTHNTBLRMT-MXWOLSILSA-N	2-deoxy-2-((18)F)fluoro-aldehydo-D-glucose	C6H11FO5		chebi:49135	chebi:49134		beilstein	8319880;	;formula	C6H11FO5
chebi:129743				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methylbenzenesulfonamide		619.697	C31H36F3N3O5S	InChI=1S/C31H36F3N3O5S/c1-20-5-12-26(13-6-20)43(40,41)35-25-11-14-28-27(15-25)30(39)37(22(3)19-38)16-21(2)29(42-28)18-36(4)17-23-7-9-24(10-8-23)31(32,33)34/h5-15,21-22,29,35,38H,16-19H2,1-4H3/t21-,22-,29-/m0/s1	KKKDQAKEJFSYEE-SYZUXVNWSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO		chebi:35358		lincs	LSM-41294;	;formula	C31H36F3N3O5S
chebi:70694				(-)-(3S)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene		QSIWSPJKOPVWIU-GVTIMSHASA-N	InChI=1S/C21H24O5/c1-15(22)26-19(12-8-17-9-13-20(24)21(25)14-17)5-3-2-4-16-6-10-18(23)11-7-16/h2,4,6-7,9-11,13-14,19,23-25H,3,5,8,12H2,1H3/b4-2+/t19-/m0/s1	CC(=O)O[C@@H](CC\\C=C\\c1ccc(O)cc1)CCc1ccc(O)c(O)c1	(3S,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-6-en-3-yl acetate	356.41230	C21H24O5		chebi:47622		reaxys	21038429;	;formula	C21H24O5
chebi:94444				17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one		MUMGGOZAMZWBJJ-UHFFFAOYSA-N	288.425	CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C	InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3	C19H28O2				lincs	LSM-5153;	;formula	C19H28O2
chebi:52474				sulfonate ester		81.07100	[H]S(=O)(=O)O[*]	HO3SR	sulfonate esters				formula	HO3SR
chebi:7803				Otobain		Otobain	C20H20O4	InChI=1S/C20H20O4/c1-11-7-13-4-6-16-20(24-10-22-16)19(13)18(12(11)2)14-3-5-15-17(8-14)23-9-21-15/h3-6,8,11-12,18H,7,9-10H2,1-2H3/t11-,12+,18+/m0/s1	C[C@H]1Cc2ccc3OCOc3c2[C@H]([C@@H]1C)c1ccc2OCOc2c1	HTUIKPYRGODLDO-VNBZBWLYSA-N	324.371				cas	3738-01-0;	;kegg	C10728;	;knapsack	C00002614;	;formula	C20H20O4
chebi:84032				8,9-DHET(1-)		C20H33O4	337.47420	(5Z,11Z,14Z)-8,9-dihydroxyicosa-5,11,14-trienoate	(5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate	8,9-dihydroxy-(5Z,11Z,14Z)-icosatrienoate	(5Z,11Z,14Z)-8,9-dihydroxyeicosatrienoate	8,9-DiHETrE(1-)	8,9-dihydroxy-(5Z,11Z,14Z)-eicosatrienoate	InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/p-1/b7-6-,12-9-,13-10-	CCCCC\\C=C/C\\C=C/CC(O)C(O)C\\C=C/CCCC([O-])=O	DCJBINATHQHPKO-TYAUOURKSA-M		chebi:76567	chebi:59835	chebi:62937	chebi:57560		formula	C20H33O4
chebi:74942				1-arachidoyl-2-oleoyl-sn-glycero-3-phosphate		C41H79O8P	731.03490	PA(20:0/18:1(9Z))	(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(phosphonooxy)propyl icosanoate	1-eicosanoyl-2-(9Z-octadecenoyl)-glycero-3-phosphate	InChI=1S/C41H79O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,39H,3-17,19-20,22-38H2,1-2H3,(H2,44,45,46)/b21-18-/t39-/m1/s1	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1-icosanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate	1-eicosanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate	CHEVROLFHYXCIJ-PIIKPTFNSA-N		chebi:29089		formula	C41H79O8P;	;lipid_maps_instance	LMGP10010953
chebi:35557				3H-pyrrole		VXIKDBJPBRMXBP-UHFFFAOYSA-N	67.08924	InChI=1S/C4H5N/c1-2-4-5-3-1/h1,3-4H,2H2	C1C=CN=C1	3H-pyrrole	C4H5N		chebi:35556		formula	C4H5N
chebi:124628				1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C32H44N4O6	InChI=1S/C32H44N4O6/c1-21-16-36(22(2)19-37)31(38)14-24-13-25(33-32(39)34-26-10-12-28-29(15-26)41-20-40-28)9-11-27(24)42-30(21)18-35(3)17-23-7-5-4-6-8-23/h9-13,15,21-23,30,37H,4-8,14,16-20H2,1-3H3,(H2,33,34,39)/t21-,22+,30-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CN(C)CC5CCCCC5)[C@@H](C)CO	580.716	RFZFPTSDEPYSRK-VDZJOXJSSA-N				lincs	LSM-36070;	;formula	C32H44N4O6
chebi:43003				1-Heptanol		InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3	heptan-1-ol	116.20134	HEPTAN-1-OL	FEMA 2548	BBMCTIGTTCKYKF-UHFFFAOYSA-N	CCCCCCCO	Heptyl alcohol, 8CI	C7H16O		chebi:2571		wikipedia	1-Heptanol;	;pdbechem	HE4;	;hmdb	HMDB31479;	;formula	C7H16O;	;cas	111-70-6;	;pmid	20055983;	;knapsack	C00035700
chebi:16052		chebi:14906	chebi:8486	chebi:26309		propene		1-propylene	R-1270	1-propene	42.07974	Propene	methylethylene	prop-1-ene	CC=C	propylene	CH2=CH-CH3	InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3	methylethene	propene	QQONPFPTGQHPMA-UHFFFAOYSA-N	C3H6		chebi:32878		wikipedia	Propene;	;beilstein	1696878;	;kegg	C11505;	;formula	C3H6;	;gmelin	852;	;um-bbd_compid	c0067;	;cas	115-07-1;	;reaxys	1696878;	;pmid	24242248	24504669;	;metacyc	PROPENE
chebi:87723				5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate		InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3	373.443	DTGLZDAWLRGWQN-UHFFFAOYSA-N	C20H20FNO3S	N1(CCC2=C(C1)C=C(S2)OC(C)=O)C(C3=C(C=CC=C3)F)C(=O)C4CC4	5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate		chebi:17087	chebi:47622		formula	C20H20FNO3S
chebi:58548				S-methyl-5-thio-D-ribulose 1-phosphate(2-)		5-S-methyl-1-O-phosphonato-5-thio-D-ribulose	InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/p-2/t5-,6+/m1/s1	258.18600	CNSJRYUMVMWNMC-RITPCOANSA-L	C6H11O7PS	S-methyl-5-thio-D-ribulose 1-phosphate	CSC[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O				beilstein	11409869;	;formula	C6H11O7PS
chebi:123452				N-ethyl-2-[(2R,3R,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		UOWXRGDLFUDMAF-CFVMTHIKSA-N	CCNC(=O)C[C@@H]1C=C[C@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=C(C=C2)F	InChI=1S/C16H21FN2O5S/c1-2-18-16(21)9-12-5-8-14(15(10-20)24-12)19-25(22,23)13-6-3-11(17)4-7-13/h3-8,12,14-15,19-20H,2,9-10H2,1H3,(H,18,21)/t12-,14+,15-/m0/s1	C16H21FN2O5S	372.413		chebi:35358		lincs	LSM-34894;	;formula	C16H21FN2O5S
chebi:65908				forskoditerpenoside D		(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-10-(beta-D-glucopyranosyloxy)-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromene-5,6-diyl diacetate	598.67900	InChI=1S/C30H46O12/c1-9-28(6)12-16(34)23-29(7)18(41-26-21(37)20(36)19(35)17(13-31)40-26)10-11-27(4,5)24(29)22(38-14(2)32)25(39-15(3)33)30(23,8)42-28/h9,17-26,31,35-37H,1,10-13H2,2-8H3/t17-,18+,19-,20+,21-,22+,23-,24+,25+,26+,28+,29-,30+/m1/s1	6beta,7beta-diacetoxy-8,13-epoxy-labd-14-en-11-one-1alpha-O-beta-D-glucopyranoside	VTUVSVLCBDCVJA-ZRHKENGMSA-N	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CCC(C)(C)[C@]2([H])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]12C)C=C	C30H46O12		chebi:47622	chebi:3992	chebi:37407	chebi:22798		pmid	18175974;	;formula	C30H46O12;	;reaxys	15762064
chebi:124387				N-[(2R,3S)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		594.581	InChI=1S/C28H33F3N4O7/c1-16-12-35(17(2)14-36)26(38)20-10-18(32-25(37)8-9-28(29,30)31)4-6-21(20)42-24(16)13-34(3)27(39)33-19-5-7-22-23(11-19)41-15-40-22/h4-7,10-11,16-17,24,36H,8-9,12-15H2,1-3H3,(H,32,37)(H,33,39)/t16-,17+,24-/m0/s1	C28H33F3N4O7	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO	FZONNXCMVIPZJC-SRGWNRLKSA-N				lincs	LSM-35829;	;formula	C28H33F3N4O7
chebi:80125				Isomigrastatin		InChI=1S/C27H39NO7/c1-17(21(29)11-9-10-20-15-23(30)28-24(31)16-20)14-18(2)27-19(3)26(33)22(34-4)12-7-5-6-8-13-25(32)35-27/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/b12-7+,13-8+,18-14+/t17-,19-,22-,26-,27-/m0/s1	489.60110	C27H39NO7	CO[C@H]1\\C=C\\CC\\C=C\\C(=O)O[C@H]([C@@H](C)[C@@H]1O)C(\\C)=C\\[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1	TYTDEHCAAKKYOG-FEJRZXFSSA-N		chebi:25106		kegg	C15846;	;knapsack	C00015180;	;formula	C27H39NO7
chebi:117649				1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C30H44N4O5	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C	540.695	OWRRZEUGKXIWTQ-JTNFPWQOSA-N	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h6-8,12-15,17,21-23,28,35H,9-11,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22+,23-,28-/m1/s1		chebi:24995		lincs	LSM-29098;	;formula	C30H44N4O5
chebi:129396				N-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		539.730	C27H45N3O6S	InChI=1S/C27H45N3O6S/c1-19-15-30(20(2)18-31)27(32)24-14-23(28-37(5,33)34)11-12-25(24)36-21(3)8-6-7-13-35-26(19)17-29(4)16-22-9-10-22/h11-12,14,19-22,26,28,31H,6-10,13,15-18H2,1-5H3/t19-,20-,21+,26+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CC3	DRBRVKGUSIXHOZ-YRKFHGTDSA-N		chebi:24995		lincs	LSM-40947;	;formula	C27H45N3O6S
chebi:71845				phosphatidylethanolamine O-34:6 zwitterion		phosphatidylethanolamine(O-34:6)	C39H68NO7P	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	PE(O-34:6)	693.9335	PE O-34:6		chebi:68488		formula	C39H68NO7P
chebi:102607				1-[(2R,3R,6R)-6-[2-[[(2,5-difluoroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(4-methoxyphenyl)urea		CXRYDROHJOKZNG-QFUCXCTJSA-N	COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)NC3=C(C=CC(=C3)F)F	C23H28F2N4O5	478.490	InChI=1S/C23H28F2N4O5/c1-33-16-5-3-15(4-6-16)27-23(32)28-19-9-7-17(34-21(19)13-30)10-11-26-22(31)29-20-12-14(24)2-8-18(20)25/h2-6,8,12,17,19,21,30H,7,9-11,13H2,1H3,(H2,26,29,31)(H2,27,28,32)/t17-,19-,21+/m1/s1				lincs	LSM-13954;	;formula	C23H28F2N4O5
chebi:59948				columbianetin		InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3	8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one	246.25860	CC(C)(O)C1Cc2c(O1)ccc1ccc(=O)oc21	C14H14O4	YRAQEMCYCSSHJG-UHFFFAOYSA-N	8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one	(+-)-columbianetin		chebi:26878		beilstein	200954;	;cas	1147-29-1;	;formula	C14H14O4
chebi:48412				(2S,3S,4S)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]-4-(trifluoroacetyl)cyclohexanone		MUKXQNBCKOXHTO-HRYNPVEISA-N	CO[C@H]1[C@@H]([C@H](CCC1=O)C(=O)C(F)(F)F)C(\\C)=C\\CCC(C)C	334.37380	InChI=1S/C17H25F3O3/c1-10(2)6-5-7-11(3)14-12(16(22)17(18,19)20)8-9-13(21)15(14)23-4/h7,10,12,14-15H,5-6,8-9H2,1-4H3/b11-7+/t12-,14+,15+/m0/s1	C17H25F3O3	(2S,3S,4S)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]-4-(trifluoroacetyl)cyclohexanone	2(S)-3(S)-4(S)-3-(1,5-dimethyl-hex-1-enyl)-2-methoxy-4-(2,2,2-trifluoroacetyl)-cyclohexanone		chebi:36132		patent	FR2872511;	;reaxys	9941977;	;formula	C17H25F3O3
chebi:38754				benzene-1,3,5-triamine		Nc1cc(N)cc(N)c1	1,3,5-benzenetriamine	1,3,5-triaminobenzene	C6H9N3	sym-triaminobenzene	benzene-1,3,5-triamine	InChI=1S/C6H9N3/c7-4-1-5(8)3-6(9)2-4/h1-3H,7-9H2	123.15588	s-triaminobenzene	RPHKINMPYFJSCF-UHFFFAOYSA-N		chebi:38752		cas	108-72-5;	;beilstein	2078651;	;formula	C6H9N3
chebi:25175				mannuronates		mannuronate		chebi:24591		formula	
chebi:29563				cyclo(DeltaAla-L-Val)		(6S)-3-methylidene-6-(propan-2-yl)piperazine-2,5-dione	NFYRGJUKSGFWQF-LURJTMIESA-N	InChI=1S/C8H12N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4,6H,3H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1	CC(C)[C@@H]1NC(=O)C(=C)NC1=O	168.19310	Cyclo(deltaAla-L-Val)	C8H12N2O2		chebi:65061		kegg	C11846;	;formula	C8H12N2O2
chebi:99312				(2R,3R,3aS,9bS)-7-(1-cyclohexenyl)-N-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide		C1CCC(=CC1)C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4)C(=O)NCC5CC5)CO	383.485	InChI=1S/C22H29N3O3/c26-12-17-16-11-25-18(9-8-15(22(25)28)14-4-2-1-3-5-14)19(16)24-20(17)21(27)23-10-13-6-7-13/h4,8-9,13,16-17,19-20,24,26H,1-3,5-7,10-12H2,(H,23,27)/t16-,17-,19+,20-/m1/s1	C22H29N3O3	GFSIQHCCTSVNND-IZBJGVDFSA-N		chebi:22475		lincs	LSM-10691;	;formula	C22H29N3O3
chebi:122997				N-[(1R,3S,4aR,9aS)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5CC5	RVCZJXOSFIZTQF-ZMUPPCTCSA-N	C23H30N2O5	InChI=1S/C23H30N2O5/c26-12-20-22-18(9-16(29-20)10-21(27)24-11-13-4-5-13)17-8-15(6-7-19(17)30-22)25-23(28)14-2-1-3-14/h6-8,13-14,16,18,20,22,26H,1-5,9-12H2,(H,24,27)(H,25,28)/t16-,18+,20+,22-/m0/s1	414.496				lincs	LSM-34440;	;formula	C23H30N2O5
chebi:119667				LSM-31113		CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)CC3CCOCC3)C)[C@@H](C)CO	PJAYKLYFYLNPHZ-YDHSSHFGSA-N	InChI=1S/C24H38N2O5S/c1-5-6-20-7-8-24-22(13-20)31-23(16-25(4)15-21-9-11-30-12-10-21)18(2)14-26(19(3)17-27)32(24,28)29/h5-8,13,18-19,21,23,27H,9-12,14-17H2,1-4H3/t18-,19-,23-/m0/s1	466.636	C24H38N2O5S				lincs	LSM-31113;	;formula	C24H38N2O5S
chebi:98978				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S,3R,6R)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		475.443	C23H23F2N3O6	C1OC2=C(O1)C=C(C=C2)CNC(=O)C[C@@H]3C=C[C@H]([C@H](O3)CO)NC(=O)NC4=C(C=CC(=C4)F)F	VZUMNNKKGVSTKF-LUQKVYGDSA-N	InChI=1S/C23H23F2N3O6/c24-14-2-4-16(25)18(8-14)28-23(31)27-17-5-3-15(34-21(17)11-29)9-22(30)26-10-13-1-6-19-20(7-13)33-12-32-19/h1-8,15,17,21,29H,9-12H2,(H,26,30)(H2,27,28,31)/t15-,17+,21+/m0/s1				lincs	LSM-10357;	;formula	C23H23F2N3O6
chebi:86138				alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-beta-D-Glcp		C18H32O18S	alpha-L-fucopyranosyl-(1->2)-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-D-beta-glucopyranose	568.50100	Fuca1-2(6S)Galb1-4Glcb	InChI=1S/C18H32O18S/c1-4-7(20)9(22)13(26)17(32-4)36-15-10(23)8(21)6(3-31-37(28,29)30)34-18(15)35-14-5(2-19)33-16(27)12(25)11(14)24/h4-27H,2-3H2,1H3,(H,28,29,30)/t4-,5+,6+,7+,8-,9+,10-,11+,12+,13-,14+,15+,16+,17-,18-/m0/s1	alpha-L-Fuc-(1->2)-beta-D-Gal6S-(1->4)-beta-D-Glc	alpha-L-fucosyl-(1->2)-6-O-sulfo-beta-D-galactosyl-(1->4)-beta-D-glucose	LOICXAZTIVKGGX-OHWKOEMOSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	Fucalpha1-2[6OSO3]Galbeta1-4Glcbeta		chebi:65195		pmid	25568069;	;formula	C18H32O18S
chebi:64876				bacillithiol(1-)		InChI=1S/C13H22N2O10S/c14-4(3-26)11(21)15-8-10(20)9(19)6(2-16)25-13(8)24-5(12(22)23)1-7(17)18/h4-6,8-10,13,16,19-20,26H,1-3,14H2,(H,15,21)(H,17,18)(H,22,23)/p-1/t4-,5-,6+,8+,9+,10+,13-/m0/s1	397.37800	(2S)-2-[(2-{[(2R)-2-ammonio-3-sulfanylpropanoyl]amino}-2-deoxy-alpha-D-glucopyranosyl)oxy]butanedioate	[NH3+][C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC([O-])=O)C([O-])=O	bacillithiol	UHNHELGKNQMNGF-AOQKXWSCSA-M	BSH	C13H21N2O10S		chebi:63551		metacyc	CPD8J2-3;	;formula	C13H21N2O10S
chebi:58690				1,6-anhydro-N-acetyl-beta-muramate		InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/p-1/t4-,6-,7-,8-,9-,11-/m1/s1	C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C([O-])=O	ZFEGYUMHFZOYIY-YVNCZSHWSA-M	1,6-anhydro-N-acetyl-beta-muramate	274.24720	(2R)-2-{[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoate	C11H16NO7		chebi:63551	chebi:35757		metacyc	CPD0-882;	;formula	C11H16NO7
chebi:91863				4-methoxy-2-(2-phenylethenyl)-2,3-dihydropyran-6-one		InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3	COC1=CC(=O)OC(C1)C=CC2=CC=CC=C2	XEAQIWGXBXCYFX-UHFFFAOYSA-N	230.260	C14H14O3		chebi:35618	chebi:75885		lincs	LSM-1789;	;formula	C14H14O3
chebi:117271				N-[2-[4-(3-chlorophenyl)-1-piperazinyl]ethyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine		C1CN(CCN1CCNC2=NC3=CC=CC=C3N4C2=NN=C4)C5=CC(=CC=C5)Cl	QRXATNXWXUVPJZ-UHFFFAOYSA-N	InChI=1S/C21H22ClN7/c22-16-4-3-5-17(14-16)28-12-10-27(11-13-28)9-8-23-20-21-26-24-15-29(21)19-7-2-1-6-18(19)25-20/h1-7,14-15H,8-13H2,(H,23,25)	407.900	C21H22ClN7				lincs	LSM-28720;	;formula	C21H22ClN7
chebi:126435				1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-methylsulfonyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone		C20H27N3O6S	SBUHFYFAKJYXSN-MRXNPFEDSA-N	437.512	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)COC)S(=O)(=O)C)CO	InChI=1S/C20H27N3O6S/c1-21-15-7-13(29-3)5-6-14(15)18-19(21)16(8-24)23(30(4,26)27)12-20(18)10-22(11-20)17(25)9-28-2/h5-7,16,24H,8-12H2,1-4H3/t16-/m1/s1				lincs	LSM-37999;	;formula	C20H27N3O6S
chebi:132849				dodecanoic anhydride		NWADXBLMWHFGGU-UHFFFAOYSA-N	382.621	dodecanoic acid anhydride	dodecanoic anhydride	dodecanoyl anhydride	C24H46O3	lauric anhydride	InChI=1S/C24H46O3/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-24(26)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3	lauroyl anhydride	lauric acid anhydride	n-dodecanoic anhydride	C(CCCCCCCC)CCC(OC(CCCCCCCCCCC)=O)=O				cas	645-66-9;	;reaxys	1801595;	;formula	C24H46O3
chebi:1643				3-oxohexobarbital		C12H15N2O4	QRBUUDMCIOVDKY-UHFFFAOYSA-N	CN1C(=O)[N+](=O)C(=O)C(C)(C1=O)C1=CCCCC1	5-(cyclohex-1-en-1-yl)-3,5-dimethyl-1,2,4,6-tetraoxohexahydropyrimidin-1-ium	InChI=1S/C12H15N2O4/c1-12(8-6-4-3-5-7-8)9(15)13(2)11(17)14(18)10(12)16/h6H,3-5,7H2,1-2H3/q+1	251.25858				kegg	C02517;	;formula	C12H15N2O4
chebi:62339				alpha-D-GalpNAc-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp		alpha-D-GalNAc-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal	YMHAMDVCLHZMOT-QZHFAHFZSA-N	N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->3)-alpha-D-galactose	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranose	586.54090	InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)13(30)8(3-25)37-21(11)39-18-12(24-7(2)29)22(38-10(5-27)14(18)31)40-19-15(32)9(4-26)36-20(35)17(19)34/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19+,20+,21-,22+/m1/s1	C22H38N2O16	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@@H]1NC(C)=O	Forssman trisaccharide				pmid	7521740;	;formula	C22H38N2O16
chebi:2781				apocynin		Acetovanillone	Acetoguaiacone	4-Hydroxy-3-methoxyphenyl methyl ketone	Apocynin	InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3	1-(4-hydroxy-3-methoxyphenyl)ethan-1-one	4-Acetyl-2-methoxyphenol	COc1cc(ccc1O)C(C)=O	Acetoguaiacon	4'-hydroxy-3'-methoxyacetophenone	C9H10O3	1-(4-Hydroxy-3-methoxyphenyl)ethanone	DFYRUELUNQRZTB-UHFFFAOYSA-N	166.17390		chebi:51867	chebi:76224	chebi:22187		wikipedia	Apocynin;	;beilstein	637373;	;kegg	C11380;	;formula	C9H10O3;	;cas	498-02-2;	;pmid	21954959	21848266;	;knapsack	C00002689;	;reaxys	637373
chebi:62652				hydroxy-alkylglucosinolate		hydroxy-alkylglucosinolates	hydroxyalkylglucosinolates	hydroxyalkylglucosinolate		chebi:24279		
chebi:108248				4-[[4-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl]-N-(5-methyl-3-isoxazolyl)butanamide		FVEJIAQBCVTZMO-UHFFFAOYSA-N	484.451	C20H19F3N4O5S	CC1=CC(=NO1)NC(=O)CCCS(=O)(=O)C2=NC(=CC(=N2)C(F)(F)F)C3=CC=CC=C3OC	InChI=1S/C20H19F3N4O5S/c1-12-10-17(27-32-12)26-18(28)8-5-9-33(29,30)19-24-14(11-16(25-19)20(21,22)23)13-6-3-4-7-15(13)31-2/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,26,27,28)				lincs	LSM-19625;	;formula	C20H19F3N4O5S
chebi:75995				2'-arachidonoylcardiolipin(2-)		1'-[1,2-diacyl-sn-glycero-3-phospho],3'-[1-acyl,2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho]-glycerol(2-)	C32H47O17P2R3	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	arachidonoylcardiolipin(2-)	1'-[1,2-diacyl-sn-glycero-3-phospho],3'-[1-acyl,2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho]-glycerol		chebi:62237		formula	C32H47O17P2R3
chebi:5521				Gonadorelin hydrochloride		Gonadorelin hydrochloride	C55H75N17O13.HCl				cas	51952-41-1;	;kegg	D00988;	;formula	C55H75N17O13.HCl
chebi:69135				fijianolide A		[H][C@]12CC=C[C@@]([H])(C\\C=C/C(=O)O[C@H]3C[C@@]([H])(O[C@H]3\\C=C\\[C@@H]3CC(C)=CCO3)[C@@H](O)[C@@H](O)CC(=C)C[C@H](C)C1)O2	InChI=1S/C30H42O7/c1-19-12-13-34-23(15-19)10-11-26-27-18-28(36-26)30(33)25(31)17-21(3)14-20(2)16-24-8-4-6-22(35-24)7-5-9-29(32)37-27/h4-6,9-12,20,22-28,30-31,33H,3,7-8,13-18H2,1-2H3/b9-5-,11-10+/t20-,22-,23+,24-,25-,26-,27-,28+,30-/m0/s1	JNPMYSILHRFUPH-MVNLOBLJSA-N	514.65030	C30H42O7	(1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-Dihydroxy-16-methyl-8-{(E)-2-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]vinyl}-14-methylene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one		chebi:25106		pmid	22129061;	;formula	C30H42O7
chebi:90608				L-valine 2-naphthylamide		N-valyl-2-aminonaphthalene	242.317	N-naphthalen-2-yl-L-valinamide	Valyl-beta-naphthylamide	C15H18N2O	N-(beta-naphthyl)-L-valinamide	(2S)-2-amino-3-methyl-N-(naphthalen-2-yl)butanamide	O=C(NC=1C=CC2=C(C1)C=CC=C2)[C@@H](N)C(C)C	L-valine beta-naphthylamide	InChI=1S/C15H18N2O/c1-10(2)14(16)15(18)17-13-8-7-11-5-3-4-6-12(11)9-13/h3-10,14H,16H2,1-2H3,(H,17,18)/t14-/m0/s1	N-(2-naphthyl)-L-valinamide	OBGGZBHESVNMSA-AWEZNQCLSA-N		chebi:22475	chebi:88330		cas	729-24-8;	;reaxys	2375813;	;formula	C15H18N2O
chebi:70639				R-(-)-norushinsunine		(-)-(7aR,8R)-6,7,7a,8-Tetrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-ol	281.30590	C17H15NO3	InChI=1S/C17H15NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-4,7,15-16,18-19H,5-6,8H2/t15-,16-/m1/s1	CKIYSMRPIBQTHQ-HZPDHXFCSA-N	[H][C@]12NCCc3cc4OCOc4c(-c4ccccc4[C@H]1O)c23				formula	C17H15NO3
chebi:69557				7-demethoxyegonol		296.31720	demethoxyegonol	YQEPMZLWYOAQNI-UHFFFAOYSA-N	OCCCc1ccc2oc(cc2c1)-c1ccc2OCOc2c1	3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propan-1-ol	C18H16O4	InChI=1S/C18H16O4/c19-7-1-2-12-3-5-15-14(8-12)10-17(22-15)13-4-6-16-18(9-13)21-11-20-16/h3-6,8-10,19H,1-2,7,11H2	5-(3-hydroxypropyl)-2-(3,4-methylenedioxyphenyl)benzofuran		chebi:15734		pmid	21939219;	;formula	C18H16O4;	;reaxys	1390615
chebi:94529				(2R,4S)-4-[[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]methyl]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid		527.521	InChI=1S/C27H29NO10/c1-10-21(29)15(28)7-12(38-10)6-11-8-27(36,26(34)35)9-14-17(11)24(32)20-19(23(14)31)22(30)13-4-3-5-16(37-2)18(13)25(20)33/h3-5,10-12,15,21,29,31-32,36H,6-9,28H2,1-2H3,(H,34,35)/t10-,11-,12-,15-,21+,27+/m0/s1	C27H29NO10	KNAGGICVJBKDDK-XUZKBGJLSA-N	C[C@H]1[C@H]([C@H](C[C@@H](O1)C[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)O)O)N)O		chebi:25830		lincs	LSM-5349;	;formula	C27H29NO10
chebi:52075				all-trans-13,14-dihydroretinol		288.46750	C20H32O	13,14-dihydroretinol	OVBOQVAIYMSUDT-HRYGCDPOSA-N	InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+	CC(CCO)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C	all-trans-13,14-dihydroretinol	13,14-Dihydroretinol		chebi:50211		kegg	C15492;	;formula	C20H32O
chebi:17953		chebi:27326	chebi:15322	chebi:10065		xanthopterin-B2		C9H10N4O4	1-(7,8-Dihydro-2,4-dihydroxypteridin-6-yl)-2-hydroxypropan-1-one	CC(O)C(=O)C1=Nc2c(NC1)[nH]c(=O)[nH]c2=O	6-lactoyl-7,8-dihydropteridine-2,4(1H,3H)-dione	InChI=1S/C9H10N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h3,14H,2H2,1H3,(H3,10,12,13,16,17)	238.20026	PINNBMAOEJRIQL-UHFFFAOYSA-N	Xanthopterin-B2				cas	14331-49-8;	;kegg	C02333;	;metacyc	CPD-1127;	;formula	C9H10N4O4
chebi:40926				fosetyl		Phosphonic acid, monoethyl ester	CCOP(O)=O	VUERQRKTYBIULR-UHFFFAOYSA-N	110.04890	ethyl phosphinic acid	Monoethyl phosphonate	C2H7O3P	ethyl hydrogen phosphonate	InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)				pesticides	fosetyl;	;pdbechem	ATJ;	;kegg	C18401;	;formula	C2H7O3P;	;cas	15845-66-6;	;reaxys	969557
chebi:95955				(2S)-2-[(4R,5R)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)CC3CCOCC3)C)[C@@H](C)CO	C26H40N2O5S	492.673	YPWSXDREONXLFW-CZSZKKDXSA-N	InChI=1S/C26H40N2O5S/c1-5-6-7-8-22-9-10-26-24(15-22)33-25(18-27(4)17-23-11-13-32-14-12-23)20(2)16-28(21(3)19-29)34(26,30)31/h9-10,15,20-21,23,25,29H,5-6,11-14,16-19H2,1-4H3/t20-,21+,25+/m1/s1		chebi:35618		lincs	LSM-7334;	;formula	C26H40N2O5S
chebi:76345				decanedioyl-CoA		sebacoyl-coenzyme A	decanedioyl-coenzyme A	951.76600	JZXNELIZHJCEFA-PVMJKYSESA-N	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC(O)=O	9-carboxynonanoyl-coenzyme A	InChI=1S/C31H52N7O19P3S/c1-31(2,26(44)29(45)34-12-11-20(39)33-13-14-61-22(42)10-8-6-4-3-5-7-9-21(40)41)16-54-60(51,52)57-59(49,50)53-15-19-25(56-58(46,47)48)24(43)30(55-19)38-18-37-23-27(32)35-17-36-28(23)38/h17-19,24-26,30,43-44H,3-16H2,1-2H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t19-,24-,25-,26+,30-/m1/s1	C31H52N7O19P3S	sebacoyl-CoA	9-carboxynonanoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxynonanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:37555		reaxys	8535273;	;formula	C31H52N7O19P3S
chebi:97348				N-[(2R,3S,6R)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-fluorobenzamide		AKLLRXAVVXEIMF-KKUMJFAQSA-N	CN(C)C(=O)C[C@@H]1C=C[C@@H]([C@@H](O1)CO)NC(=O)C2=CC=C(C=C2)F	336.359	InChI=1S/C17H21FN2O4/c1-20(2)16(22)9-13-7-8-14(15(10-21)24-13)19-17(23)11-3-5-12(18)6-4-11/h3-8,13-15,21H,9-10H2,1-2H3,(H,19,23)/t13-,14-,15-/m0/s1	C17H21FN2O4				lincs	LSM-8727;	;formula	C17H21FN2O4
chebi:94870				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO	GQBJBCNAEKUCKM-UZINWLIJSA-N	InChI=1S/C29H34N4O4/c1-20-16-33(21(2)19-34)29(36)24-10-7-11-25(31-28(35)23-12-14-30-15-13-23)27(24)37-26(20)18-32(3)17-22-8-5-4-6-9-22/h4-15,20-21,26,34H,16-19H2,1-3H3,(H,31,35)/t20-,21+,26-/m0/s1	502.606	C29H34N4O4		chebi:25529		lincs	LSM-6089;	;formula	C29H34N4O4
chebi:64288				5-guanidino-3-methyl-2-oxopentanoic acid		5-carbamimidamido-3-methyl-2-oxopentanoic acid	InChI=1S/C7H13N3O3/c1-4(5(11)6(12)13)2-3-10-7(8)9/h4H,2-3H2,1H3,(H,12,13)(H4,8,9,10)	187.19640	HLXRGRMMMNFZHD-UHFFFAOYSA-N	C7H13N3O3	CC(CCNC(N)=N)C(=O)C(O)=O		chebi:35910		pmid	20190091;	;formula	C7H13N3O3
chebi:129316				(6S,7R,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-phenyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C28H31N3O3/c32-19-25-27(22-15-13-21(14-16-22)12-11-20-7-3-1-4-8-20)24-17-30(18-26(33)31(24)25)28(34)29-23-9-5-2-6-10-23/h2,5-6,9-10,13-16,20,24-25,27,32H,1,3-4,7-8,17-19H2,(H,29,34)/t24-,25-,27-/m1/s1	C28H31N3O3	VRBTUMPNFWEVOL-RGSZASNESA-N	C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=CC=C5	457.565				lincs	LSM-40867;	;formula	C28H31N3O3
chebi:79183				5,10-dihydro-9-dimethylallylphenazine-1-carboxylic acid		CC(C)=CCc1cccc2Nc3cccc(C(O)=O)c3Nc12	FDBMKUZJJZNEBJ-UHFFFAOYSA-N	C18H18N2O2	5,10-dihydro-9-prenylphenazine-1-carboxylic acid	294.34770	InChI=1S/C18H18N2O2/c1-11(2)9-10-12-5-3-7-14-16(12)20-17-13(18(21)22)6-4-8-15(17)19-14/h3-9,19-20H,10H2,1-2H3,(H,21,22)		chebi:33859		metacyc	CPD-16649;	;formula	C18H18N2O2;	;pmid	19339241
chebi:94643				2-bromo-1-ethylpyridin-1-ium		187.057	InChI=1S/C7H9BrN/c1-2-9-6-4-3-5-7(9)8/h3-6H,2H2,1H3/q+1	C7H9BrN	CC[N+]1=CC=CC=C1Br	DHNFNQBENYFUAK-UHFFFAOYSA-N				lincs	LSM-5611;	;formula	C7H9BrN
chebi:88469				DG(16:1(9Z)/14:0/0:0)		DAG(16:1w7/14:0)	1-Palmitoleoyl-2-myristoyl-sn-glycerol	Diacylglycerol	Diglyceride	DG(16:1n7/14:0)	Diacylglycerol(16:1w7/14:0)	DG(16:1w7/14:0)	DAG(30:1)	InChI=1S/C33H62O5/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(35)37-30-31(29-34)38-33(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h13,15,31,34H,3-12,14,16-30H2,1-2H3/b15-13-/t31-/m0/s1	C33H62O5	Diacylglycerol(16:1n7/14:0)	DAG(16:1n7/14:0)	(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (9Z)-hexadec-9-enoate	DAG(16:1/14:0)	DG(30:1)	Diacylglycerol(30:1)	VZUSEPVLZLDJKD-QDPLMGLHSA-N	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O	538.844	Diacylglycerol(16:1/14:0)	DG(16:1/14:0)		chebi:18035		hmdb	HMDB07124;	;pmid	20671299;	;formula	C33H62O5
chebi:8324				polysialic acid acetylated at O-9		Polysialic acid acetylated at O-9	OR(C11H14NO8R3)n				kegg	C08721;	;formula	OR(C11H14NO8R3)n
chebi:11421				2,3-dihydrodipicolinate(2-)		UWOCFOFVIBZJGH-UHFFFAOYSA-L	[O-]C(=O)C1CC=CC(=N1)C([O-])=O	2,3-dihydropyridine-2,6-dicarboxylate	InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/p-2	C7H5NO4	167.11894		chebi:14148		formula	C7H5NO4
chebi:10119				ziprasidone		ziprasidone	5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one	InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)	ziprasidonum	Ziprasidone	412.93600	MVWVFYHBGMAFLY-UHFFFAOYSA-N	C21H21ClN4OS	Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12	ziprasidona				wikipedia	Ziprasidone;	;beilstein	6669199;	;lincs	LSM-5433;	;kegg	C07568	D08687;	;formula	C21H21ClN4OS;	;drugbank	DB00246;	;cas	146939-27-7;	;patent	US4831031	EP281309
chebi:566825				propan-1-aminium		WGYKZJWCGVVSQN-UHFFFAOYSA-O	CCC[NH3+]	C3H10N	60.11770	InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3/p+1				metacyc	CPD-9379;	;formula	C3H10N
chebi:51029				nedocromil(2-)		InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)/p-2	369.32494	RQTOOFIXOKYGAN-UHFFFAOYSA-L	CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C([O-])=O)C([O-])=O	9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylate	C19H15NO7		chebi:38716		beilstein	4829839;	;formula	C19H15NO7
chebi:117929				2-[(2S,3S,6R)-3-[[(2-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-phenylphenyl)methyl]acetamide		489.539	CHMWYEVRTWMFCL-UCGXPXSYSA-N	InChI=1S/C28H28FN3O4/c29-23-8-4-5-9-24(23)31-28(35)32-25-15-14-22(36-26(25)18-33)16-27(34)30-17-19-10-12-21(13-11-19)20-6-2-1-3-7-20/h1-15,22,25-26,33H,16-18H2,(H,30,34)(H2,31,32,35)/t22-,25-,26+/m0/s1	C28H28FN3O4	C1=CC=C(C=C1)C2=CC=C(C=C2)CNC(=O)C[C@@H]3C=C[C@@H]([C@H](O3)CO)NC(=O)NC4=CC=CC=C4F				lincs	LSM-29378;	;formula	C28H28FN3O4
chebi:88369				DG(18:1(11Z)/18:1(9Z)/0:0)		DG(18:1w7/18:1w9)	DAG(18:1w7/18:1w9)	Diacylglycerol(18:1w7/18:1w9)	Diglyceride	Diacylglycerol(18:1/18:1)	DAG(18:1/18:1)	Diacylglycerol	620.987	InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,18,20,37,40H,3-12,14,16-17,19,21-36H2,1-2H3/b15-13-,20-18-/t37-/m0/s1	C39H72O5	Diacylglycerol(36:2)	DG(18:1/18:1)	DG(36:2)	DAG(18:1n7/18:1n9)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])O	SRHKYLVXCXLCRK-NZSGFQRZSA-N	DAG(36:2)	(2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (11Z)-octadec-11-enoate	DG(18:1n7/18:1n9)	Diacylglycerol(18:1n7/18:1n9)	1-Vaccenoyl-2-oleoyl-sn-glycerol		chebi:18035		hmdb	HMDB07189;	;pmid	20671299;	;formula	C39H72O5
chebi:35666		chebi:9563	chebi:35665	chebi:26974		thiopurine		sulfanylpurines	thiopurines	mercaptopurines		chebi:16385		formula	
chebi:6725				Melampodin A		Melampodin A	ZFFQDPLDTMMAKO-PORRQQDQSA-N	InChI=1S/C21H24O9/c1-8-6-12-14(9(2)18(23)28-12)17(29-20(25)21(4)10(3)30-21)15(22)11(19(24)26-5)7-13-16(8)27-13/h6-7,10,12-17,22H,2H2,1,3-5H3/b8-6+,11-7+/t10-,12-,13-,14+,15+,16+,17+,21-/m1/s1	C21H24O9	COC(=O)C1=C/[C@H]2O[C@H]2\\C(C)=C\\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)[C@]2(C)O[C@@H]2C)[C@H]\\1O	420.411		chebi:73011		cas	35852-26-7;	;kegg	C09500;	;knapsack	C00003322;	;formula	C21H24O9
chebi:63251				2-oxepin-2(3H)-ylideneacetyl-CoA		oxepin-CoA	C29H42N7O18P3S	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C1\\CC=CC=CO1	InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b17-12-/t18-,22-,23-,24+,28-/m1/s1	ZQZCWPBSHHYCMM-BETJHJQZSA-N	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[oxepin-2(3H)-ylideneacetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	901.66600		chebi:17984		metacyc	CPD0-2363;	;formula	C29H42N7O18P3S;	;pmid	21296885	20660314
chebi:123075				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		InChI=1S/C23H28N2O7S/c1-30-19-6-4-3-5-14(19)12-24-22(27)11-16-10-18-17-9-15(25-33(2,28)29)7-8-20(17)32-23(18)21(13-26)31-16/h3-9,16,18,21,23,25-26H,10-13H2,1-2H3,(H,24,27)/t16-,18-,21+,23+/m0/s1	C23H28N2O7S	476.545	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C	SVPAUNQWUYQQNC-JOXJFCDYSA-N		chebi:35358		lincs	LSM-34518;	;formula	C23H28N2O7S
chebi:78671				sodium chromate		Chromium disodium oxide	InChI=1S/Cr.2Na.4O/q;2*+1;;;2*-1	CrNa2O4	Sodium chromate(VI)	Chromiumsodium oxide	H2CrO4	Disodium chromate	Chromic acid, disodium salt	161.97320	[Na+].[Na+].[O-][Cr]([O-])(=O)=O	PXLIDIMHPNPGMH-UHFFFAOYSA-N	disodium dioxido(dioxo)chromium				wikipedia	Sodium_chromate;	;cas	7775-11-3;	;reaxys	14302947;	;formula	CrNa2O4;	;pmid	19839025	2799895	2753952	3009436	12020100
chebi:97518				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide		IXXIZSABFJAVRH-SJIMBTIBSA-N	573.703	COC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)N[C@@H]4CCN(C4)CC5=CC=CC=C5)O	C29H39N3O7S	InChI=1S/C29H39N3O7S/c1-37-24-7-10-26(11-8-24)40(35,36)32-18-23(33)19-38-20-28-27(32)12-9-25(39-28)15-29(34)30-22-13-14-31(17-22)16-21-5-3-2-4-6-21/h2-8,10-11,22-23,25,27-28,33H,9,12-20H2,1H3,(H,30,34)/t22-,23+,25-,27+,28-/m1/s1		chebi:35358		lincs	LSM-8897;	;formula	C29H39N3O7S
chebi:95764				N-[[(2R,3S)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		C28H33N3O6	InChI=1S/C28H33N3O6/c1-17-13-31(18(2)15-32)28(34)22-10-21(19-6-4-5-7-19)12-29-26(22)37-25(17)14-30(3)27(33)20-8-9-23-24(11-20)36-16-35-23/h6,8-12,17-18,25,32H,4-5,7,13-16H2,1-3H3/t17-,18+,25-/m0/s1	PGLSEMLPCXRKER-ATLLOTDBSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@H](C)CO	507.579				lincs	LSM-7143;	;formula	C28H33N3O6
chebi:73055				6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-hydroxy tautomer)(1-)		BOYBRVGGKOJNFE-BBVRLYRLSA-M	327.27010	InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20H,2-3H2,1H3,(H2,14,15,21,22,23)/p-1/t5-,6+,8-/m0/s1	C12H15N4O7	1-deoxy-1-(2-hydroxy-6-methyl-4,7-dioxo-4H-pteridin-1-id-8(7H)-yl)-D-ribitol	Cc1nc2c([n-]c(O)nc2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O				formula	C12H15N4O7
chebi:86381		chebi:735		5beta-dihydrocorticosterone		CTTOFMJLOGMZRN-BBWLNIHDSA-N	5beta-Pregnane-11beta,21-diol-3,20-dione	5beta-dihydrocorticosterone	348.47640	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO	(5beta,11beta)-11,21-dihydroxypregnane-3,20-dione	InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-17,19,22,24H,3-11H2,1-2H3/t12-,14+,15+,16-,17+,19-,20+,21+/m1/s1	C21H32O4	11beta,21-Dihydroxy-5beta-pregnane-3,20-dione		chebi:36885	chebi:47788		kegg	C05475;	;hmdb	HMDB06757;	;formula	C21H32O4;	;lipid_maps_instance	LMST02030188;	;cas	566-01-8;	;reaxys	6069078;	;pmid	21255593
chebi:102519				(2S,3S,4S)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide		C21H22FN3O2	InChI=1S/C21H22FN3O2/c1-2-11-24-21(27)25-18(12-23)20(19(25)13-26)15-9-7-14(8-10-15)16-5-3-4-6-17(16)22/h3-10,18-20,26H,2,11,13H2,1H3,(H,24,27)/t18-,19-,20+/m1/s1	NYKFFZXKZNVNOG-AQNXPRMDSA-N	367.417	CCCNC(=O)N1[C@@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CC=CC=C3F)CO				lincs	LSM-13867;	;formula	C21H22FN3O2
chebi:130410				(1S)-N-cyclopentyl-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		InChI=1S/C28H40N4O3/c1-30-23-15-21(35-2)9-10-22(23)25-26(30)24(17-33)32(16-19-7-8-19)18-28(25)11-13-31(14-12-28)27(34)29-20-5-3-4-6-20/h9-10,15,19-20,24,33H,3-8,11-14,16-18H2,1-2H3,(H,29,34)/t24-/m1/s1	480.643	C28H40N4O3	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)C(=O)NC5CCCC5)CC6CC6)CO	BPYKPCIEMBPLBA-XMMPIXPASA-N				lincs	LSM-41959;	;formula	C28H40N4O3
chebi:16823		chebi:24946	chebi:6105	chebi:14488		kanamycin A 3'-phosphate		C18H37N4O14P	564.47870	InChI=1S/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1	Kanamycin 3'-phosphate	(1S,2R,3R,4S,6R)-4,6-diamino-3-(6-amino-6-deoxy-3-O-phosphono-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside	BYGWYFIZOSNIDM-CAFUKSGOSA-N	NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O				beilstein	5197199;	;cas	17029-36-6;	;kegg	C03281;	;formula	C18H37N4O14P
chebi:89300				PI(22:5(7Z,10Z,13Z,16Z,19Z)/18:0)		PIno(22:5/18:0)	1-Docosapentaenoyl-2-stearoyl-sn-glycero-3-phosphoinositol	913.167	PI(22:5n3/18:0)	PI(40:5)	PIno(22:5w3/18:0)	Phosphatidylinositol(22:5w3/18:0)	Phosphatidylinositol(22:5n3/18:0)	PI(22:5w3/18:0)	[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(22:5/18:0)	1-(7Z,10Z,13Z,16Z,19Z-Docosapentaenoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,27-25-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	Phosphatidylinositol(40:5)	Phosphatidylinositol(22:5/18:0)	JKBGMGRETGIHEV-LHACAUHCSA-N	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O	PIno(22:5n3/18:0)	PIno(40:5)	C49H85O13P		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09919;	;metacyc	Phosphatidylinositols;	;formula	C49H85O13P;	;pmid	20671299
chebi:126343				(2R)-2-[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CNC)[C@H](C)CO	409.545	C20H31N3O4S	InChI=1S/C20H31N3O4S/c1-15-13-23(16(2)14-24)28(25,26)20-9-8-17(7-6-10-22(4)5)11-18(20)27-19(15)12-21-3/h8-9,11,15-16,19,21,24H,10,12-14H2,1-5H3/t15-,16-,19+/m1/s1	YIDCJSIMEGPZQS-MDZRGWNJSA-N		chebi:35618		lincs	LSM-37909;	;formula	C20H31N3O4S
chebi:44626				3-prop-2-yn-1-yl-1,3-oxazolidin-2-one		InChI=1S/C6H7NO2/c1-2-3-7-4-5-9-6(7)8/h1H,3-5H2	[H]C#CC([H])([H])N1C(=O)OC([H])([H])C1([H])[H]	LLGPRHHHEVBUJY-UHFFFAOYSA-N	3-PROP-2-YN-1-YL-1,3-OXAZOLIDIN-2-ONE	125.12532	3-prop-2-yn-1-yl-1,3-oxazolidin-2-one	C6H7NO2				pdbechem	P2O;	;formula	C6H7NO2
chebi:62613				(S)-3-hydroxypalmitoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyhexadecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	DEHLMTDDPWDRDR-BCIKBWLNSA-J	(SS)-3-hydroxyhexadecanoyl-CoA(4-)	C37H62N7O18P3S	InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t25-,26+,30+,31+,32-,36+/m0/s1	1017.91100	(3S)-hydroxyhexadecanoyl-CoA	CCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:83139		metacyc	CPD0-2232;	;formula	C37H62N7O18P3S
chebi:70650				Lysicamine		1,2-Dimethoxy-7H-dibenzo(de,g)quinolin-7-one	291.30070	Noraporphin-7-one, 4,5,6,6a-tetradehydro-1,2-dimethoxy-	C18H13NO3	InChI=1S/C18H13NO3/c1-21-13-9-10-7-8-19-16-14(10)15(18(13)22-2)11-5-3-4-6-12(11)17(16)20/h3-9H,1-2H3	COc1cc2ccnc3C(=O)c4ccccc4-c(c1OC)c23	DPBMWJXWUINLQT-UHFFFAOYSA-N	Oxonuciferine				cas	15444-20-9;	;formula	C18H13NO3
chebi:124834				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		CHBVISFKEYYRMC-VCBZYWHSSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CNC)[C@@H](C)CO	InChI=1S/C21H31N5O5S/c1-14-10-26(15(2)12-27)21(28)8-16-7-17(5-6-18(16)31-19(14)9-22-3)24-32(29,30)20-11-25(4)13-23-20/h5-7,11,13-15,19,22,24,27H,8-10,12H2,1-4H3/t14-,15+,19+/m1/s1	C21H31N5O5S	465.568		chebi:35358		lincs	LSM-36276;	;formula	C21H31N5O5S
chebi:126775				[(2S,3S)-1-(benzenesulfonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-cyclopropylmethanone		OGQPWMUFYHQCAG-UXHICEINSA-N	C1CC1C(=O)N2CC3(C2)[C@H]([C@H](N3S(=O)(=O)C4=CC=CC=C4)CO)C5=CC=CC=C5	412.504	InChI=1S/C22H24N2O4S/c25-13-19-20(16-7-3-1-4-8-16)22(14-23(15-22)21(26)17-11-12-17)24(19)29(27,28)18-9-5-2-6-10-18/h1-10,17,19-20,25H,11-15H2/t19-,20+/m1/s1	C22H24N2O4S				lincs	LSM-38338;	;formula	C22H24N2O4S
chebi:115969				1-[(5R,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		MYURTGQUXIJGDV-YTZAWJCFSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	InChI=1S/C26H34N4O5/c1-17-14-30(19(3)31)18(2)16-35-23-13-21(28-26(33)27-20-9-7-6-8-10-20)11-12-22(23)25(32)29(4)15-24(17)34-5/h6-13,17-18,24H,14-16H2,1-5H3,(H2,27,28,33)/t17-,18+,24+/m1/s1	482.573	C26H34N4O5		chebi:24995		lincs	LSM-27425;	;formula	C26H34N4O5
chebi:52641				polyphosphoric acid		Superphosphoric acid	poly(phosphoric acid)	Condensed phosphoric acid	Phospholeum	Polyphosphoric acids	H2O(HO3P)n				cas	8017-16-1;	;kegg	C00890;	;pmid	19210680	21423826;	;formula	H2O(HO3P)n
chebi:76584				monoalkyldiacylglycerol				chebi:33308	chebi:64611	chebi:24353		formula	
chebi:120106				3,5-dichloro-N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]ethyl]benzamide		C23H27Cl2N3O5	496.384	COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)C3=CC(=CC(=C3)Cl)Cl	InChI=1S/C23H27Cl2N3O5/c1-32-18-4-2-17(3-5-18)27-23(31)28-20-7-6-19(33-21(20)13-29)8-9-26-22(30)14-10-15(24)12-16(25)11-14/h2-5,10-12,19-21,29H,6-9,13H2,1H3,(H,26,30)(H2,27,28,31)/t19-,20-,21-/m1/s1	YKQIDJUJSSSEIT-NJDAHSKKSA-N				lincs	LSM-31549;	;formula	C23H27Cl2N3O5
chebi:101739				2-[(2S,4aS,12aS)-8-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C33H40N6O6	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@H](O4)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6)N(C3=O)C	616.709	InChI=1S/C33H40N6O6/c1-20-31(21(2)45-37-20)36-33(42)35-23-9-12-28-26(15-23)32(41)38(3)27-11-10-25(44-29(27)19-43-28)16-30(40)34-24-13-14-39(18-24)17-22-7-5-4-6-8-22/h4-9,12,15,24-25,27,29H,10-11,13-14,16-19H2,1-3H3,(H,34,40)(H2,35,36,42)/t24-,25-,27-,29+/m0/s1	JZQJXXSKGFWMTL-SEGPTPNXSA-N				lincs	LSM-13101;	;formula	C33H40N6O6
chebi:73719				(3E,5E)-tridecadienoic acid		(3E,5E)-trideca-3,5-dienoic acid	CCCCCCC\\C=C\\C=C\\CC(O)=O	InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h8-11H,2-7,12H2,1H3,(H,14,15)/b9-8+,11-10+	210.31260	PTYZGNZCLHAQEB-BNFZFUHLSA-N	C13H22O2		chebi:27105		formula	C13H22O2;	;lipid_maps_instance	LMFA01030244
chebi:132568				phosphatidic acid 37:0		PA 37:0	PA(37:0)	226.078	Phosphatidic acid(37:0)	C40H79O8P	O(C(*)=O)C(COC(=O)*)COP(=O)(O)O		chebi:16337		formula	C40H79O8P
chebi:118983				2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[oxo(propylamino)methyl]amino]-2-oxanyl]-N-(2-phenylethyl)acetamide		InChI=1S/C20H31N3O4/c1-2-11-22-20(26)23-17-9-8-16(27-18(17)14-24)13-19(25)21-12-10-15-6-4-3-5-7-15/h3-7,16-18,24H,2,8-14H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17-,18-/m1/s1	CCCNC(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CC(=O)NCCC2=CC=CC=C2	C20H31N3O4	377.479	UMDIUEAUIUREDG-KZNAEPCWSA-N				lincs	LSM-30432;	;formula	C20H31N3O4
chebi:1463				3-carboxy-1-hydroxypropylthiamine diphosphate		3-Carboxy-1-hydroxypropyl-ThPP	InChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,12,21H,3-6,8H2,1-2H3,(H5-,17,18,19,22,23,24,25,26,27,28)/p+1	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(3-carboxy-1-hydroxypropyl)-5-(2-diphosphoethyl)-4-methyl-1,3-thiazol-3-ium	2-(3-carboxy-1-hydroxypropyl)thiamine diphosphate	ZWUKRGPVMMTMAF-UHFFFAOYSA-O	Cc1ncc(C[n+]2c(C)c(CCOP(O)(=O)OP(O)(O)=O)sc2C(O)CCC(O)=O)c(N)n1	527.40418	C16H26N4O10P2S				kegg	C05381;	;hmdb	HMDB06744;	;formula	C16H26N4O10P2S
chebi:59552				alpha-L-idopyranose		alpha-L-idopyranose	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6+/m0/s1	WQZGKKKJIJFFOK-DSOBHZJASA-N	alpha-L-idose	C6H12O6	OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	180.15590		chebi:86061		pmid	16920091;	;formula	C6H12O6
chebi:98962				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]cyclopropanecarboxamide		C17H28N4O3	InChI=1S/C17H28N4O3/c1-11(2)15-9-21(20-19-15)8-7-13-5-6-14(16(10-22)24-13)18-17(23)12-3-4-12/h9,11-14,16,22H,3-8,10H2,1-2H3,(H,18,23)/t13-,14+,16-/m0/s1	TWVDNKQJDYICCW-LZWOXQAQSA-N	336.430	CC(C)C1=CN(N=N1)CC[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3CC3				lincs	LSM-10341;	;formula	C17H28N4O3
chebi:119522				N-[[(4R,5R)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		604.781	LUSCQGWIOGZNHP-IWHLBADBSA-N	InChI=1S/C30H40N2O7S2/c1-22-19-32(23(2)21-33)41(36,37)30-17-16-25(13-9-12-24-10-5-6-11-24)18-27(30)39-28(22)20-31(3)40(34,35)29-15-8-7-14-26(29)38-4/h7-8,14-18,22-24,28,33H,5-6,10-12,19-21H2,1-4H3/t22-,23+,28+/m1/s1	C30H40N2O7S2	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)[C@@H](C)CO		chebi:35358		lincs	LSM-30969;	;formula	C30H40N2O7S2
chebi:83422				1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-)		965.95480	C41H76O19P3	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol 3,4-bisphosphate)(5-)	PtdIns(3,4)P2diC16 (5-)	1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)	InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/p-5/t33-,36-,37-,38+,39+,40+,41+/m1/s1	HKWJHKSHEWVOSS-OMDJCSNQSA-I	(2R)-2,3-bis(hexadecanoyloxy)propyl (1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonatooxy)cyclohexyl phosphate	PIP2[3',4'](16:0/16:0)(5-)		chebi:57658		reaxys	7247520;	;formula	C41H76O19P3
chebi:31568				profenamine hydrochloride		ethopropazine hydrochloride	N,N-diethyl-1-(10H-phenothiazin-10-yl)propan-2-amine hydrochloride	348.93300	ethopropazine HCl	Cl.CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12	profenamine HCl	N,N-diethyl-alpha-methyl-10H-phenothiazine-10-ethylamine monohydrochloride	10-(2-(diethylamino)propyl)phenothiazine monohydrochloride	InChI=1S/C19H24N2S.ClH/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21;/h6-13,15H,4-5,14H2,1-3H3;1H	N,N-diethyl-alpha-methyl-10H-phenothiazine-10-ethylamine hydrochloride	C19H25ClN2S	profenamine monohydrochloride	VXPCQISYVPFYRK-UHFFFAOYSA-N	ethopropazine monohydrochloride				cas	1094-08-2;	;drugbank	DB00392;	;kegg	D01118;	;formula	C19H25ClN2S
chebi:89037				DG(20:2(11Z,14Z)/18:1(11Z)/0:0)		Diacylglycerol	Diacylglycerol(20:2w6/18:1w7)	Diglyceride	(2S)-3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate	C41H74O5	DAG(20:2/18:1)	647.025	1-Eicosadienoyl-2-vaccenoyl-sn-glycerol	DG(20:2w6/18:1w7)	BYRYYARNLZHIAF-UEUWINCVSA-N	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])O	DAG(20:2w6/18:1w7)	DG(20:2/18:1)	DAG(20:2n6/18:1n7)	Diacylglycerol(20:2/18:1)	Diacylglycerol(20:2n6/18:1n7)	Diacylglycerol(38:3)	DG(20:2n6/18:1n7)	InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,39,42H,3-10,12,15,18,20-38H2,1-2H3/b13-11-,16-14-,19-17-/t39-/m0/s1	DAG(38:3)	DG(38:3)		chebi:18035		hmdb	HMDB07420;	;pmid	20671299;	;formula	C41H74O5
chebi:101964				LSM-13325		531.644	InChI=1S/C31H37N3O5/c1-21-17-34(22(2)19-35)30(36)26-14-8-7-13-25(26)24-12-6-5-11-23(24)20-39-29(21)18-33(3)31(37)32-27-15-9-10-16-28(27)38-4/h5-16,21-22,29,35H,17-20H2,1-4H3,(H,32,37)/t21-,22+,29+/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=CC=C4OC)[C@@H](C)CO	ONXKQUJAHGZTDG-BXOOBUKZSA-N	C31H37N3O5				lincs	LSM-13325;	;formula	C31H37N3O5
chebi:95503				3-(2-fluorophenyl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)NC3=CC=CC=C3F)C)[C@@H](C)CO	InChI=1S/C27H34FN3O5S/c1-5-6-7-10-21-13-14-26-24(15-21)36-25(19(2)16-31(20(3)18-32)37(26,34)35)17-30(4)27(33)29-23-12-9-8-11-22(23)28/h8-9,11-15,19-20,25,32H,5-6,16-18H2,1-4H3,(H,29,33)/t19-,20-,25+/m0/s1	C27H34FN3O5S	ZRJLNIRQYSTGIF-ZYLNGJIFSA-N	531.641				lincs	LSM-6882;	;formula	C27H34FN3O5S
chebi:6377				Lapachol		4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione	242.270	4-hydroxy-3-(3-methylbut-2-enyl)-1,2-naphthoquinone	Lapachol	CIEYTVIYYGTCCI-UHFFFAOYSA-N	3-(3-methylbut-2-enyl)-4-oxidanyl-naphthalene-1,2-dione	C15H14O3	InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3	CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O		chebi:132157		cas	84-79-7;	;kegg	C10366;	;knapsack	C00002835;	;formula	C15H14O3
chebi:110007				1-[[(2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C30H38N4O4/c1-21-18-34(22(2)20-35)29(36)26-16-24(15-14-23-10-6-4-7-11-23)17-31-28(26)38-27(21)19-33(3)30(37)32-25-12-8-5-9-13-25/h5,8-9,12-13,16-17,21-23,27,35H,4,6-7,10-11,18-20H2,1-3H3,(H,32,37)/t21-,22+,27-/m1/s1	RGYLHRJGNKTVCX-UMTXDNHDSA-N	C30H38N4O4	518.648	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO				lincs	LSM-21434;	;formula	C30H38N4O4
chebi:90206				lissamine fast yellow		C.I. Acid Yellow 17, disodium salt	E-107	E107	Lissamine Fast Yellow 2G	C.I. Acid Yellow 17	Disodium 2,5-dichloro-4-(5-hydroxy-3-methyl-4-(sulphophenylazo)pyrazol-1-yl)benzenesulphonate	[Na+].[Na+].C1=C(C(=CC(=C1N2N=C(C(=C2O)N=NC=3C=CC(=CC3)S([O-])(=O)=O)C)Cl)S([O-])(=O)=O)Cl	551.291	disodium 2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazol-1-yl}benzene-1-sulfonate	C.I. 18965	C.I. Food Yellow 5	InChI=1S/C16H12Cl2N4O7S2.2Na/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29;;/h2-7,23H,1H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2	C16H10Cl2N4Na2O7S2	Yellow 2G	E 107	QWSQBPVXJFWXDW-UHFFFAOYSA-L				cas	6359-98-4;	;wikipedia	Yellow_2G;	;pmid	2448920	4403742;	;formula	C16H10Cl2N4Na2O7S2;	;reaxys	8465067
chebi:99724				4-[4-[(2S,3R,4R)-2-cyano-4-(hydroxymethyl)-1-methylsulfonyl-3-azetidinyl]phenyl]-N,N-dimethylbenzamide		DINYZOMRIFESDL-HSALFYBXSA-N	C21H23N3O4S	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@@H]3C#N)S(=O)(=O)C)CO	InChI=1S/C21H23N3O4S/c1-23(2)21(26)17-10-6-15(7-11-17)14-4-8-16(9-5-14)20-18(12-22)24(19(20)13-25)29(3,27)28/h4-11,18-20,25H,13H2,1-3H3/t18-,19+,20-/m1/s1	413.492				lincs	LSM-11103;	;formula	C21H23N3O4S
chebi:85788				alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc		C36H61N3O25	GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3GalNAca	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]4NC(C)=O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-alpha-D-GalNAc	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine	935.87460	GalNAca1-3(Fuca1-2)Galb1-4GlcNAcb1-3GalNAca	InChI=1S/C36H61N3O25/c1-9-20(47)26(53)27(54)35(56-9)64-31-30(63-33-17(37-10(2)44)24(51)21(48)13(5-40)58-33)23(50)15(7-42)59-36(31)61-28-16(8-43)60-34(18(25(28)52)38-11(3)45)62-29-19(39-12(4)46)32(55)57-14(6-41)22(29)49/h9,13-36,40-43,47-55H,5-8H2,1-4H3,(H,37,44)(H,38,45)(H,39,46)/t9-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24+,25+,26+,27-,28+,29+,30-,31+,32-,33+,34-,35-,36-/m0/s1	LGJDDLZZUDCRLO-CSXCDKFUSA-N				pmid	25568069;	;formula	C36H61N3O25
chebi:87379				3-methyl-1-butyne		3-methylbut-1-yne	InChI=1S/C5H8/c1-4-5(2)3/h1,5H,2-3H3	USCSRAJGJYMJFZ-UHFFFAOYSA-N	68.11700	isopropyl acetylene	CC(C)C#C	C5H8		chebi:22339	chebi:73477		cas	598-23-2;	;reaxys	1731476;	;formula	C5H8
chebi:92701				LSM-2884		COC1=CC(=C(C=C1)N2CCN(CC2)CCCNC(=O)CN3C4=C(C=CC=N4)N5C=CC=C5C3=O)OC	504.582	InChI=1S/C27H32N6O4/c1-36-20-8-9-21(24(18-20)37-2)31-16-14-30(15-17-31)12-5-11-28-25(34)19-33-26-22(6-3-10-29-26)32-13-4-7-23(32)27(33)35/h3-4,6-10,13,18H,5,11-12,14-17,19H2,1-2H3,(H,28,34)	C27H32N6O4	ZUAAACBIEWKSNS-UHFFFAOYSA-N				lincs	LSM-2884;	;formula	C27H32N6O4
chebi:71626				2,3,4-saturated fatty acyl CoA(4-)		a 2,3,4-saturated fatty acyl CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[*]	C25H37N7O17P3SR		chebi:77636		metacyc	Saturated-Fatty-Acyl-CoA;	;formula	C25H37N7O17P3SR
chebi:16891		chebi:42767	chebi:5509	chebi:24421		glyoxylic acid		oxoacetic acid	74.03548	Glyoxylsaeure	GLYOXYLIC ACID	Glyoxalate	InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)	C2H2O3	[H]C(=O)C(O)=O	Glyoxalsaeure	formylformic acid	alpha-ketoacetic acid	oxalaldehydic acid	oxoethanoic acid	Glyoxylic acid	HHLFWLYXYJOTON-UHFFFAOYSA-N	Glyoxylate		chebi:35910	chebi:26643		wikipedia	Glyoxylic_acid;	;pdbechem	GLV;	;kegg	C00048;	;formula	C2H2O3;	;cas	298-12-4;	;metacyc	GLYOX;	;knapsack	C00001186;	;reaxys	741891;	;beilstein	741891;	;hmdb	HMDB00119;	;gmelin	25752;	;drugbank	DB04343;	;pmid	22580421	16396466	11479160	23790896
chebi:114498				[4-[[5-(2,4-dichlorophenyl)-3-isoxazolyl]-oxomethyl]-1-piperazinyl]-(2-furanyl)methanone		C1CN(CCN1C(=O)C2=CC=CO2)C(=O)C3=NOC(=C3)C4=C(C=C(C=C4)Cl)Cl	420.247	C19H15Cl2N3O4	InChI=1S/C19H15Cl2N3O4/c20-12-3-4-13(14(21)10-12)17-11-15(22-28-17)18(25)23-5-7-24(8-6-23)19(26)16-2-1-9-27-16/h1-4,9-11H,5-8H2	SZROVVQEPDFVPN-UHFFFAOYSA-N		chebi:23697		lincs	LSM-25959;	;formula	C19H15Cl2N3O4
chebi:89068				PC(22:0/18:3(9Z,12Z,15Z))		PC aa C40:3	Lecithin	(2-{[(2R)-3-(docosanoyloxy)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(22:0/18:3)	C48H90NO8P	PC(22:0/18:3w3)	1-Behenoyl-2-alpha-linolenoyl-sn-glycero-3-phosphocholine	GPCho(22:0/18:3)	1-Behenoyl-2-a-linolenoyl-sn-glycero-3-phosphocholine	GPCho(22:0/18:3w3)	JYFWSVLYQSTYHE-NOAWTOFZSA-N	Phosphatidylcholine(22:0/18:3)	PC(40:3)	Phosphatidylcholine(40:3)	InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,26,46H,6-8,10,12-14,16,18-20,22-25,27-45H2,1-5H3/b11-9-,17-15-,26-21-/t46-/m1/s1	GPCho(40:3)	C([C@@](COC(CCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	840.206	Phosphatidylcholine(22:0/18:3n3)	GPCho(22:0/18:3n3)	Phosphatidylcholine(22:0/18:3w3)	PC(22:0/18:3n3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08535;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C48H90NO8P;	;pmid	24023812
chebi:128308				LSM-39863		543.673	C33H38FN3O3	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC(=CC=C4)F)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C33H38FN3O3/c1-22-17-37(23(2)20-38)33(39)32-31(28-14-7-8-15-29(28)36(32)4)27-13-6-5-11-25(27)21-40-30(22)19-35(3)18-24-10-9-12-26(34)16-24/h5-16,22-23,30,38H,17-21H2,1-4H3/t22-,23+,30+/m1/s1	GFQKDUOYURHVMT-HFZPWKHCSA-N		chebi:46867		lincs	LSM-39863;	;formula	C33H38FN3O3
chebi:58659				8(R)-HPODE(1-)		C18H31O4	InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b7-6-,14-11-/t17-/m0/s1	RGJSGXNKRWWCOQ-QMEIEYGNSA-M	CCCCC\\C=C/C\\C=C/[C@@H](CCCCCCC([O-])=O)OO	(8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoate	311.43630		chebi:131862	chebi:35757		formula	C18H31O4
chebi:109002				N-[3-[butyl(ethyl)amino]propyl]-1,5-dimethyl-4-oxo-2-pyrrolo[3,2-c]quinolinecarboxamide		InChI=1S/C23H32N4O2/c1-5-7-14-27(6-2)15-10-13-24-22(28)20-16-18-21(25(20)3)17-11-8-9-12-19(17)26(4)23(18)29/h8-9,11-12,16H,5-7,10,13-15H2,1-4H3,(H,24,28)	LZWIHINQWHMUFB-UHFFFAOYSA-N	396.527	C23H32N4O2	CCCCN(CC)CCCNC(=O)C1=CC2=C(N1C)C3=CC=CC=C3N(C2=O)C				lincs	LSM-20400;	;formula	C23H32N4O2
chebi:83746				3-ketocholest-4-en-26-al		BGGFPZPRXRJKGG-XVENTEFESA-N	C27H42O2	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O	398.62120	InChI=1S/C27H42O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16-19,22-25H,5-15H2,1-4H3/t18?,19-,22+,23-,24+,25+,26+,27-/m1/s1	3-oxocholest-4-en-26-al		chebi:47788	chebi:131565	chebi:36884		metacyc	CPD-13888;	;formula	C27H42O2;	;pmid	20545858
chebi:86325				BDA-366		CCN(CC)C[C@@H](O)CNc1ccc(NC[C@H]2CO2)c2C(=O)c3ccccc3C(=O)c12	C24H29N3O4	InChI=1S/C24H29N3O4/c1-3-27(4-2)13-15(28)11-25-19-9-10-20(26-12-16-14-31-16)22-21(19)23(29)17-7-5-6-8-18(17)24(22)30/h5-10,15-16,25-26,28H,3-4,11-14H2,1-2H3/t15-,16-/m0/s1	JYOOEVFJWLBLKF-HOTGVXAUSA-N	1-{[(2S)-3-(diethylamino)-2-hydroxypropyl]amino}-4-({[(2S)-oxiran-2-yl]methyl}amino)anthracene-9,10-dione	423.50480		chebi:35681	chebi:32955	chebi:22580		pmid	26004684	26045015;	;formula	C24H29N3O4
chebi:107806				[4-(diphenylmethyl)-1-piperazinyl]-[5-thiophen-2-yl-7-(trifluoromethyl)-3-pyrazolo[1,5-a]pyrimidinyl]methanone		C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C4=C5N=C(C=C(N5N=C4)C(F)(F)F)C6=CC=CS6	PRONAQWXGYDKCB-UHFFFAOYSA-N	C29H24F3N5OS	InChI=1S/C29H24F3N5OS/c30-29(31,32)25-18-23(24-12-7-17-39-24)34-27-22(19-33-37(25)27)28(38)36-15-13-35(14-16-36)26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-12,17-19,26H,13-16H2	547.596				lincs	LSM-19183;	;formula	C29H24F3N5OS
chebi:67233				1-D-1,2-anhydro-myo-inositol		162.14060	(+)-(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetraol-7-oxabicyclo[4.1.0]heptane	InChI=1S/C6H10O5/c7-1-2(8)4(10)6-5(11-6)3(1)9/h1-10H/t1-,2-,3+,4+,5-,6+/m0/s1	(1R,2R,3S,4S,5R,6S)-7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol	C6H10O5	(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetraol-7-oxabicyclo[4.1.0]heptane	ZHMWOVGZCINIHW-FTYOSCRSSA-N	1D-conduritol B epoxide	O[C@H]1[C@H](O)[C@@H](O)[C@H]2O[C@H]2[C@@H]1O		chebi:67235		pmid	560212;	;formula	C6H10O5;	;reaxys	1680620
chebi:89287				5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide		C1CC(OC1CC=2C=C(C(=CC2)O)OC3C(C(C(C(C3C(O)=O)O)O)O)O)=O	C18H22O10	2,3,4,5-tetrahydroxy-6-{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}cyclohexane-1-carboxylic acid	RALBOGKBFZBDKY-UHFFFAOYSA-N	398.362	InChI=1S/C18H22O10/c19-9-3-1-7(5-8-2-4-11(20)27-8)6-10(9)28-17-12(18(25)26)13(21)14(22)15(23)16(17)24/h1,3,6,8,12-17,19,21-24H,2,4-5H2,(H,25,26)		chebi:51683		hmdb	HMDB29190;	;pmid	22827565;	;formula	C18H22O10
chebi:128442				[(8S,9R,10S)-6-(benzenesulfonyl)-9-[4-(2-cyclopentylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C28H34N2O3S	OYGJGQMEHJXORO-JCYYIGJDSA-N	478.648	InChI=1S/C28H34N2O3S/c31-21-27-28(24-16-14-23(15-17-24)13-12-22-8-4-5-9-22)26-20-29(18-6-7-19-30(26)27)34(32,33)25-10-2-1-3-11-25/h1-3,10-11,14-17,22,26-28,31H,4-9,18-21H2/t26-,27-,28-/m1/s1	C1CCC(C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@@H]3CO)S(=O)(=O)C5=CC=CC=C5				lincs	LSM-39997;	;formula	C28H34N2O3S
chebi:94039				N-(3-bromophenyl)-2-[[5-(7-methoxy-2-benzofuranyl)-4-methyl-1,2,4-triazol-3-yl]thio]acetamide		473.344	C20H17BrN4O3S	QKMRPUGGVGPGNB-UHFFFAOYSA-N	InChI=1S/C20H17BrN4O3S/c1-25-19(16-9-12-5-3-8-15(27-2)18(12)28-16)23-24-20(25)29-11-17(26)22-14-7-4-6-13(21)10-14/h3-10H,11H2,1-2H3,(H,22,26)	CN1C(=NN=C1SCC(=O)NC2=CC(=CC=C2)Br)C3=CC4=C(O3)C(=CC=C4)OC				lincs	LSM-4637;	;formula	C20H17BrN4O3S
chebi:74743				1-methyl-imidazole-2-carboxylic acid		1-methyl-1H-imidazole-2-carboxylic acid	Cn1ccnc1C(O)=O	126.11330	InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)	WLDPWZQYAVZTTP-UHFFFAOYSA-N	C5H6N2O2		chebi:38307		reaxys	120482;	;formula	C5H6N2O2
chebi:112579				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methyl-1-piperazinyl)benzamide		InChI=1S/C28H43N7O4/c1-21-17-34(22(2)19-36)27(37)6-5-11-35-25(16-29-30-35)20-39-26(21)18-32(4)28(38)23-7-9-24(10-8-23)33-14-12-31(3)13-15-33/h7-10,16,21-22,26,36H,5-6,11-15,17-20H2,1-4H3/t21-,22+,26+/m1/s1	C28H43N7O4	541.687	MSGDIDWYZNYHQU-UFPGJGBJSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=C(C=C3)N4CCN(CC4)C)[C@@H](C)CO		chebi:24995		lincs	LSM-23989;	;formula	C28H43N7O4
chebi:96789				1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea		C28H37N7O5	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@H](C)CO	551.638	GHLJLHKVBJDFKH-DNRQZRRGSA-N	InChI=1S/C28H37N7O5/c1-20-16-34(21(2)18-36)27(37)11-7-13-35-23(15-30-32-35)19-39-25(20)17-33(3)28(38)31-22-8-6-9-24(14-22)40-26-10-4-5-12-29-26/h4-6,8-10,12,14-15,20-21,25,36H,7,11,13,16-19H2,1-3H3,(H,31,38)/t20-,21-,25-/m1/s1		chebi:24995		lincs	LSM-8168;	;formula	C28H37N7O5
chebi:94729				5-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-naphthalen-1-one		CC(C)(C)NC[C@H](COC1=CC=CC2=C1CCCC2=O)O	291.386	IXHBTMCLRNMKHZ-GFCCVEGCSA-N	C17H25NO3	InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m1/s1				lincs	LSM-5810;	;formula	C17H25NO3
chebi:96533				(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		503.634	InChI=1S/C30H37N3O4/c1-20-7-6-8-23(13-20)17-32(4)18-28-21(2)16-33(22(3)19-34)30(35)27-14-25(15-31-29(27)37-28)24-9-11-26(36-5)12-10-24/h6-15,21-22,28,34H,16-19H2,1-5H3/t21-,22+,28-/m0/s1	WIXJEAGMVWOKSS-TYPXCFOJSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4=CC=CC(=C4)C)[C@H](C)CO	C30H37N3O4				lincs	LSM-7912;	;formula	C30H37N3O4
chebi:81547				Bacteriochlorophyllide b		InChI=1S/C35H36N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h8,11-15,20,31H,9-10H2,1-7H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-2/b19-8-;/t14?,15-,20-,31+;/m0./s1	C35H34MgN4O6	COC(=O)[C@H]1C(=O)c2c(C)c3=CC4=N\\C(=C/c5c(C(C)=O)c(C)c6\\C=C7/N=C([C@@H](CCC(O)=O)[C@@H]7C)C1=c2n3[Mg]n56)C(C)C/4=C/C	PHSJREAVLQHRMS-QKPRITNQSA-L	630.97270				kegg	C18156;	;formula	C35H34MgN4O6
chebi:104055				2-[(2,4-dichlorophenyl)methylamino]-1-phenyl-1-propanol		C16H17Cl2NO	310.219	JHYSENDMFUMZPU-UHFFFAOYSA-N	CC(C(C1=CC=CC=C1)O)NCC2=C(C=C(C=C2)Cl)Cl	InChI=1S/C16H17Cl2NO/c1-11(16(20)12-5-3-2-4-6-12)19-10-13-7-8-14(17)9-15(13)18/h2-9,11,16,19-20H,10H2,1H3				lincs	LSM-15413;	;formula	C16H17Cl2NO
chebi:60694				2-(trifluoromethyl)benzoic acid		alpha,alpha,alpha-Trifluoro-o-toluic acid	o-(trifluoromethyl)benzoic acid	ortho-(trifluoromethyl)benzoic acid	2-Trifluoromethylbenzoic acid	o-trifluoromethylbenzoic acid	C8H5F3O2	OC(=O)c1ccccc1C(F)(F)F	FBRJYBGLCHWYOE-UHFFFAOYSA-N	190.11930	o-(trifluoroformyl)benzoic acid	InChI=1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)	2-TFMBA	2-(trifluoromethyl)benzoic acid	2-(trifluoroformyl)benzoic acid		chebi:22723		cas	433-97-6;	;pmid	8580156	10078838;	;formula	C8H5F3O2;	;reaxys	976984
chebi:53110				4,5-dianilinophthalimide		InChI=1S/C20H15N3O2/c24-19-15-11-17(21-13-7-3-1-4-8-13)18(12-16(15)20(25)23-19)22-14-9-5-2-6-10-14/h1-12,21-22H,(H,23,24,25)	329.35200	5,6-bis(phenylamino)-1H-isoindole-1,3(2H)-dione	O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc12	C20H15N3O2	Cgp 52411	AAALVYBICLMAMA-UHFFFAOYSA-N		chebi:82851		beilstein	8134396;	;cas	157168-02-0;	;lincs	LSM-5309;	;pmid	8134396;	;formula	C20H15N3O2
chebi:93577				N-(3-chlorophenyl)-4-phenyl-1-phthalazinamine		InChI=1S/C20H14ClN3/c21-15-9-6-10-16(13-15)22-20-18-12-5-4-11-17(18)19(23-24-20)14-7-2-1-3-8-14/h1-13H,(H,22,24)	CEHQLKSLMFIHBF-UHFFFAOYSA-N	C20H14ClN3	C1=CC=C(C=C1)C2=NN=C(C3=CC=CC=C32)NC4=CC(=CC=C4)Cl	331.799				lincs	LSM-4024;	;formula	C20H14ClN3
chebi:75251		chebi:8204		picropodophyllotoxin		[H][C@]12COC(=O)[C@@]1([H])[C@H](c1cc(OC)c(OC)c(OC)c1)c1cc3OCOc3cc1[C@@H]2O	Picropodophyllin	InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1	C22H22O8	YJGVMLPVUAXIQN-HAEOHBJNSA-N	(5R,5aS,8aR,9R)-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one	414.40530				kegg	C10871;	;hmdb	HMDB31452;	;formula	C22H22O8;	;cas	477-47-4;	;patent	WO2012047172;	;pmid	21968616	19070483	23624780	21251888	26021470	19115065	26323364	23515289	22159423	23665331	25163779	24406046	22392915	20150364	24182354	21330319	23797814	22495823	23699657	21423728	23710710	22215905;	;knapsack	C00002619;	;reaxys	99161
chebi:99484				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C	AICRRUIGWBNRBB-IMWIBFENSA-N	C26H36N4O4	InChI=1S/C26H36N4O4/c1-6-25(31)28-21-7-8-23-22(13-21)26(32)29(4)16-24(33-5)18(2)14-30(19(3)17-34-23)15-20-9-11-27-12-10-20/h7-13,18-19,24H,6,14-17H2,1-5H3,(H,28,31)/t18-,19+,24+/m1/s1	468.589		chebi:24995		lincs	LSM-10863;	;formula	C26H36N4O4
chebi:6049				isoproturon		PUIYMUZLKQOUOZ-UHFFFAOYSA-N	3-p-cumenyl-1,1-dimethylurea	C12H18N2O	N-4-isopropylphenyl-N,N-dimethylurea	InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)	1,1-dimethyl-3-(p-isopropylphenyl)-urea	CC(C)c1ccc(NC(=O)N(C)C)cc1	206.28410	1,1-dimethyl-3-[4-(propan-2-yl)phenyl]urea				pesticides	isoproturon;	;kegg	C11005;	;formula	C12H18N2O;	;cas	34123-59-6;	;pmid	24059976	25464323	22231370	25128892	26366929	24974118	23131497	24873700;	;reaxys	2214033
chebi:103824				1-[[(4R,5S)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@@H](C)CO	InChI=1S/C29H35F2N3O5S/c1-19-16-34(20(2)18-35)40(37,38)28-13-10-22(9-8-21-6-4-5-7-21)14-26(28)39-27(19)17-33(3)29(36)32-25-15-23(30)11-12-24(25)31/h10-15,19-21,27,35H,4-7,16-18H2,1-3H3,(H,32,36)/t19-,20+,27-/m1/s1	CROBQSVNIOLQSN-IOKPGSKQSA-N	C29H35F2N3O5S	575.669				lincs	LSM-15168;	;formula	C29H35F2N3O5S
chebi:111819				3-(4-fluorophenyl)-1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-10-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		613.680	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)C(=O)NC5=CC=C(C=C5)F)[C@@H](C)CO	INJMWLLCIWTMDU-PWWNZBMUSA-N	C34H36FN5O5	InChI=1S/C34H36FN5O5/c1-21-18-40(22(2)20-41)32(42)27-11-7-13-29(38-33(43)37-28-12-6-9-23-8-4-5-10-26(23)28)31(27)45-30(21)19-39(3)34(44)36-25-16-14-24(35)15-17-25/h4-17,21-22,30,41H,18-20H2,1-3H3,(H,36,44)(H2,37,38,43)/t21-,22-,30-/m0/s1				lincs	LSM-23232;	;formula	C34H36FN5O5
chebi:48648				beta-L-sorbofuranose		beta-L-sorbofuranose	InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1	180.15588	C6H12O6	RFSUNEUAIZKAJO-FSIIMWSLSA-N	OC[C@@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O		chebi:48646		beilstein	1680730;	;formula	C6H12O6
chebi:5530				gramicidin S		Gramicidin C	Cyclo(L-valyl-L-ornithyl-L-leucyl-D-phenylalanyl-L-prolyl-L-valyl-L-ornithyl-L-leucyl-D-phenylalanyl-L-prolyl)	C60H92N12O10	[H][C@@]12CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@]1([H])CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC2=O)C(C)C)C(C)C	InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1	1,10-anhydro(L-leucyl-D-phenylalanyl-L-prolyl-L-valyl-L-ornithyl-L-leucyl-D-phenylalanyl-L-prolyl-L-valyl-L-ornithine)	Gramicin S 1	Gramicin S-A	1141.44736	Gramicidin S	gramicidin	IUAYMJGZBVDSGL-XNNAEKOYSA-N		chebi:24613		cas	113-73-5;	;kegg	C11218;	;formula	C60H92N12O10
chebi:93011				9-ethyl-6-[2-(3-pyridinyl)ethylamino]-2-purinecarbonitrile		CCN1C=NC2=C1N=C(N=C2NCCC3=CN=CC=C3)C#N	C15H15N7	QTMQCIZVGZBCJM-UHFFFAOYSA-N	InChI=1S/C15H15N7/c1-2-22-10-19-13-14(20-12(8-16)21-15(13)22)18-7-5-11-4-3-6-17-9-11/h3-4,6,9-10H,2,5,7H2,1H3,(H,18,20,21)	293.327		chebi:35666		lincs	LSM-3284;	;formula	C15H15N7
chebi:28570		chebi:21795	chebi:7344		N-sulfoheparitin		N-sulfoheparitin	N-Sulfoheparitin	(C12H19NO20S3)n		chebi:24508		kegg	C02443;	;formula	(C12H19NO20S3)n
chebi:133293				O-dicarboxyl-(L)-carnitine(1-)		O-dicarboxylic acid-(R)-carnitine(1-)	C([C@@H](CC([O-])=O)OC(=O)*C([O-])=O)[N+](C)(C)C	C9H14NO6R	O-dicarboxyl-(R)-carnitine	232.211		chebi:75659		formula	C9H14NO6R
chebi:116666				N'-[(4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2-(2-quinolinylthio)acetohydrazide		C1=CC=C2C(=C1)C=CC(=N2)SCC(=O)NNC=C3C=CC(=O)C=C3	C18H15N3O2S	GSVZANQJWFEOFR-UHFFFAOYSA-N	InChI=1S/C18H15N3O2S/c22-15-8-5-13(6-9-15)11-19-21-17(23)12-24-18-10-7-14-3-1-2-4-16(14)20-18/h1-11,19H,12H2,(H,21,23)	337.397				lincs	LSM-28121;	;formula	C18H15N3O2S
chebi:28521		chebi:24988	chebi:6143		kolaflavanone		InChI=1S/C31H24O12/c1-41-20-7-4-13(8-16(20)34)30-28(40)27(39)24-19(37)11-18(36)23(31(24)43-30)25-26(38)22-17(35)9-15(33)10-21(22)42-29(25)12-2-5-14(32)6-3-12/h2-11,25,28-30,32-37,40H,1H3/t25-,28-,29+,30+/m0/s1	Kolaflavanone	(2S,2'R,3R,3'R)-3',5,5',7,7'-pentahydroxy-2'-(3-hydroxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-3,8'-bichromene-4,4'-dione	(2S,2'R,3R,3'R)-2,2',3,3'-tetrahydro-3',5,5',7,7'-pentahydroxy-2'-(3-hydroxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)-(3,8'-bi-4H-1-benzopyran)-4,4'-dione	588.51510	COc1ccc(cc1O)[C@H]1Oc2c([C@@H]3[C@H](Oc4cc(O)cc(O)c4C3=O)c3ccc(O)cc3)c(O)cc(O)c2C(=O)[C@@H]1O	GJWXCPDVDRIBKP-CNTBMXMRSA-N	C31H24O12		chebi:25240	chebi:48039		kegg	C09761;	;formula	C31H24O12;	;lipid_maps_instance	LMPK12040002;	;cas	68705-66-8;	;pmid	12058322	10828505	15730433	3838940;	;knapsack	C00000976;	;reaxys	8747215
chebi:102511				1-(2,5-difluorophenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C29H32F2N6O5/c1-17-14-37(28(39)24-13-32-9-10-33-24)18(2)16-42-25-12-20(6-7-21(25)27(38)36(3)15-26(17)41-4)34-29(40)35-23-11-19(30)5-8-22(23)31/h5-13,17-18,26H,14-16H2,1-4H3,(H2,34,35,40)/t17-,18+,26+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=NC=CN=C4	ZXQGUZCJBQNBQR-ZENTWMBTSA-N	C29H32F2N6O5	582.599		chebi:24995		lincs	LSM-13860;	;formula	C29H32F2N6O5
chebi:116795				N-[4-(5-bromo-2-thiophenyl)-2-thiazolyl]acetamide		CC(=O)NC1=NC(=CS1)C2=CC=C(S2)Br	C9H7BrN2OS2	PRHFTISODISOTF-UHFFFAOYSA-N	303.201	InChI=1S/C9H7BrN2OS2/c1-5(13)11-9-12-6(4-14-9)7-2-3-8(10)15-7/h2-4H,1H3,(H,11,12,13)		chebi:22160		lincs	LSM-28247;	;formula	C9H7BrN2OS2
chebi:90974				(2R,3S)-glycopyrronium bromide		398.335	[C@@](C(O[C@@H]1C[N+](CC1)(C)C)=O)(C2CCCC2)(C=3C=CC=CC3)O.[Br-]	VPNYRYCIDCJBOM-QQTWVUFVSA-M	InChI=1S/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1/t17-,19-;/m0./s1	(3S)-3-{[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy}-1,1-dimethylpyrrolidin-1-ium bromide	C19H28BrNO3		chebi:90972		pmid	22257577;	;formula	C19H28BrNO3;	;reaxys	9826108
chebi:58096				dolichyl D-xylosyl phosphate(1-)		dolichyl D-xylosyl phosphate anion	alpha-(3-methylbut-2-en-1-yl)-omega-{4-[(D-xylopyranosyloxy)(hydroxy)(phosphinato)oxy]-2-methylbutyl}poly[(2E)-2-methylbut-2-ene-1,4-diyl]	C25H44O8P(C5H8)n	dolichyl D-xylosyl phosphate				formula	C25H44O8P(C5H8)n
chebi:81410				Irisflorentin		InChI=1S/C20H18O8/c1-22-13-5-10(6-14(23-2)18(13)24-3)11-8-26-12-7-15-19(28-9-27-15)20(25-4)16(12)17(11)21/h5-8H,9H2,1-4H3	RISXUTCDCPHJFQ-UHFFFAOYSA-N	386.35210	C20H18O8	COc1cc(cc(OC)c1OC)-c1coc2cc3OCOc3c(OC)c2c1=O		chebi:38756		cas	41743-73-1;	;kegg	C17958;	;formula	C20H18O8
chebi:82175				Quinonamid		InChI=1S/C12H6Cl3NO3/c13-7-8(16-12(19)11(14)15)10(18)6-4-2-1-3-5(6)9(7)17/h1-4,11H,(H,16,19)	ClC(Cl)C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O	318.54000	C12H6Cl3NO3	ZIEWAMOXCOLNSJ-UHFFFAOYSA-N		chebi:132142		cas	27541-88-4;	;kegg	C19048;	;formula	C12H6Cl3NO3
chebi:53449				methoxypoly(ethylene glycol)		MPEG	alpha-hydro-omega-methoxypoly(oxyethylene)	Polyethylene glycol methyl ether	Methoxy polyethylene glycol	Monomethoxypolyethylene glycol	Polyethylene glycol monomethyl ether		chebi:46793		cas	9004-74-4;	;beilstein	8971827
chebi:100468				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		C21H25N3O6S	InChI=1S/C21H25N3O6S/c1-31(27,28)24-13-5-6-18-16(8-13)17-9-15(29-19(12-25)21(17)30-18)10-20(26)23-11-14-4-2-3-7-22-14/h2-8,15,17,19,21,24-25H,9-12H2,1H3,(H,23,26)/t15-,17+,19-,21-/m0/s1	JZVGIVMTJSWJDH-MRCYXTNMSA-N	447.507	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=N4		chebi:35358		lincs	LSM-11842;	;formula	C21H25N3O6S
chebi:371				(S)-1-pyrroline-5-carboxylic acid		113.11460	DWAKNKKXGALPNW-BYPYZUCNSA-N	(S)-1-Pyrroline-5-carboxylate	(2S)-3,4-dihydro-2H-pyrrole-2-carboxylic acid	L-1-Pyrroline-5-carboxylate	OC(=O)[C@@H]1CCC=N1	InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m0/s1	C5H7NO2	1-Pyrroline-5-carboxylate		chebi:1372		kegg	C03912;	;hmdb	HMDB01301;	;formula	C5H7NO2;	;beilstein	9254517;	;reaxys	9254517;	;knapsack	C00007606
chebi:131555				3'-L-cysteinyl-AMP		3'-O-cysteinyl-AMP	3'-O-L-cysteinyladenosine 5'-(dihydrogen phosphate)	C13H19N6O8PS	3'-cysteinyl-AMP	NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CS)[C@H]3O	InChI=1S/C13H19N6O8PS/c14-5(2-29)13(21)27-9-6(1-25-28(22,23)24)26-12(8(9)20)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20,29H,1-2,14H2,(H2,15,16,17)(H2,22,23,24)/t5-,6+,8+,9+,12+/m0/s1	OFDXOPRRACFJPL-MACXSXHHSA-N	3'-O-L-cysteinyladenosine 5'-monophosphate	3'-O-L-cysteinyl-AMP	450.366		chebi:37096	chebi:61894		formula	C13H19N6O8PS
chebi:74887				1-dodecylguanidine(1+)		1-laurylguanidinium	1-dodecylguanidinium	InChI=1S/C13H29N3/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3,(H4,14,15,16)/p+1	C13H30N3	amino(dodecylamino)methaniminium	CCCCCCCCCCCCNC(N)=[NH2+]	n-dodecylguanidinium	1-laurylguanidine(1+)	laurylguanidinium	228.39740	HILAYQUKKYWPJW-UHFFFAOYSA-O	n-dodecylguanidine(1+)	laurylguanidine(1+)		chebi:60251		formula	C13H30N3
chebi:83648				1-(butan-2-ylidene)-2-[4-(4-chlorophenyl)thiazol-2-yl]hydrazine		CC\\C(C)=N\\Nc1nc(cs1)-c1ccc(Cl)cc1	279.78800	2-[2-(butan-2-ylidene)hydrazino]-4-(4-chlorophenyl)-1,3-thiazole	C13H14ClN3S	JKSGMXGOUDXURP-CXUHLZMHSA-N	InChI=1S/C13H14ClN3S/c1-3-9(2)16-17-13-15-12(8-18-13)10-4-6-11(14)7-5-10/h4-8H,3H2,1-2H3,(H,15,17)/b16-9+				pmid	24513187;	;formula	C13H14ClN3S;	;reaxys	26698925
chebi:74656				O(4)-phosphonato-D-tyrosine(2-)		O(4)-phospho-D-tyrosine(2-)	C9H10NO6P	DCWXELXMIBXGTH-MRVPVSSYSA-L	[NH3+][C@H](Cc1ccc(OP([O-])([O-])=O)cc1)C([O-])=O	InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2/t8-/m1/s1	(2R)-2-azaniumyl-3-[4-(phosphonatooxy)phenyl]propanoate	O-phospho-D-tyrosine(2-)	259.15260	(2R)-2-ammonio-3-[4-(phosphonatooxy)phenyl]propanoate		chebi:74955		metacyc	CPD-3729;	;formula	C9H10NO6P
chebi:112793				1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-oxolanylmethyl)urea		COC1=CC=C(C=C1)NC(=O)N(CC2CCCO2)CC3=CC4=C(C=CC(=C4)OC)NC3=O	InChI=1S/C24H27N3O5/c1-30-19-7-5-18(6-8-19)25-24(29)27(15-21-4-3-11-32-21)14-17-12-16-13-20(31-2)9-10-22(16)26-23(17)28/h5-10,12-13,21H,3-4,11,14-15H2,1-2H3,(H,25,29)(H,26,28)	437.489	C24H27N3O5	MPGZBWQAZCJJJT-UHFFFAOYSA-N				lincs	LSM-24203;	;formula	C24H27N3O5
chebi:72637				17-HDoHE		(+/-)-17-hydroxy-4Z,7Z,10Z,13Z,15E,19Z-docosahexaenoic acid	344.48770	CC\\C=C/CC(O)\\C=C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(O)=O	SWTYBBUBEPPYCX-VIIQGJSXSA-N	(4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoic acid	InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+	C22H32O3	17-Hydroxy-DHA	(+/-)-17-HDoHE		chebi:72790		cas	90780-52-2;	;hmdb	HMDB10213;	;reaxys	14339382;	;formula	C22H32O3;	;lipid_maps_instance	LMFA04000032
chebi:91630				N-(4-methyl-2-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbothioamide		KRIXABFYBRTIIS-UHFFFAOYSA-N	406.470	C20H21F3N4S	CC1=CC(=NC=C1)NC(=S)N2CC3CN(CC3C2)C4=CC=CC(=C4)C(F)(F)F	InChI=1S/C20H21F3N4S/c1-13-5-6-24-18(7-13)25-19(28)27-11-14-9-26(10-15(14)12-27)17-4-2-3-16(8-17)20(21,22)23/h2-8,14-15H,9-12H2,1H3,(H,24,25,28)				lincs	LSM-1456;	;formula	C20H21F3N4S
chebi:19391				2,6-dibromophenol		2,6-dibromophenol	251.90336	C6H4Br2O	InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H	SSIZLKDLDKIHEV-UHFFFAOYSA-N	Oc1c(Br)cccc1Br				um-bbd_compid	c0533;	;kegg	C16247;	;formula	C6H4Br2O;	;gmelin	1006446;	;cas	608-33-3;	;beilstein	2043614
chebi:114083				LSM-25515		InChI=1S/C23H29N5O4/c1-5-6-17-9-18-21(26-10-17)32-20(15(2)12-28(22(18)30)16(3)14-29)13-27(4)23(31)19-11-24-7-8-25-19/h5-11,15-16,20,29H,12-14H2,1-4H3/t15-,16-,20-/m1/s1	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO	439.508	YMXRISRBAYOBDY-JXXFODFXSA-N	C23H29N5O4		chebi:37622		lincs	LSM-25515;	;formula	C23H29N5O4
chebi:104916				3-(2-chlorophenyl)-5-methyl-N-[4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl]-4-isoxazolecarboxamide		HITDZAVSZADBHH-UHFFFAOYSA-N	CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3=CC=C(C=C3)OCC(=O)N4CCOCC4	C23H22ClN3O5	455.892	InChI=1S/C23H22ClN3O5/c1-15-21(22(26-32-15)18-4-2-3-5-19(18)24)23(29)25-16-6-8-17(9-7-16)31-14-20(28)27-10-12-30-13-11-27/h2-9H,10-14H2,1H3,(H,25,29)				lincs	LSM-16279;	;formula	C23H22ClN3O5
chebi:120223				N-[(4-fluorophenyl)methyl]-2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		RCCDRCNDPSXTFI-HMXCVIKNSA-N	464.509	COC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC=C(C=C3)F	C22H25FN2O6S	InChI=1S/C22H25FN2O6S/c1-30-17-3-2-4-19(11-17)32(28,29)25-20-10-9-18(31-21(20)14-26)12-22(27)24-13-15-5-7-16(23)8-6-15/h2-11,18,20-21,25-26H,12-14H2,1H3,(H,24,27)/t18-,20-,21-/m1/s1		chebi:35358		lincs	LSM-31666;	;formula	C22H25FN2O6S
chebi:79545				11alpha,17beta-Dihydroxy-2alpha,17-dimethylandrost-4-en-3-one		332.47700	InChI=1S/C21H32O3/c1-12-10-19(2)13(9-16(12)22)5-6-14-15-7-8-21(4,24)20(15,3)11-17(23)18(14)19/h9,12,14-15,17-18,23-24H,5-8,10-11H2,1-4H3/t12-,14+,15+,17-,18-,19+,20+,21+/m1/s1	QYTBFAIVLHMSQG-RWWLUNCRSA-N	C[C@@H]1C[C@]2(C)[C@H]3[C@H](O)C[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3CCC2=CC1=O	C21H32O3				kegg	C15022;	;formula	C21H32O3
chebi:62372				UDP-2-acetamido-2,6-dideoxy-beta-L-talose(2-)		589.33840	INJACODUUNZJCO-GOGQOHCTSA-L	UDP-N-acetyl-6-deoxy-beta-L-talosamine(2-)	uridine 5'-[3-(2-acetamido-2,6-deoxy-beta-L-talopyranosyl) diphosphate]	UDP-L-PneNAc(2-)	C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@H](O)[C@@H]1O	C17H25N3O16P2	InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8+,10+,11+,12+,13-,14+,15+,16+/m0/s1	UDP-2-acetamido-2,6-dideoxy-beta-L-talose				formula	C17H25N3O16P2
chebi:73038				parecoxib		N-((p-(5-methyl-3-phenyl-4-isoxazolyl)phenyl)sulfonyl)propionamide	370.42200	CCC(=O)NS(=O)(=O)c1ccc(cc1)-c1c(C)onc1-c1ccccc1	InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)	SC-69124	parecoxib	SC 69124	N-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonyl}propanamide	C19H18N2O4S	TZRHLKRLEZJVIJ-UHFFFAOYSA-N	parecoxibum		chebi:90852		wikipedia	Parecoxib;	;pdbechem	PXB;	;kegg	D02709;	;formula	C19H18N2O4S;	;cas	198470-84-7;	;lincs	LSM-5316;	;reaxys	8640266
chebi:73313				Ala-Ala-Ala		A-A-A	L-alanyl-L-alanyl-L-alanine	InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1	C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O	C9H17N3O4	231.24900	BYXHQQCXAJARLQ-ZLUOBGJFSA-N	AAA	L-Ala-L-Ala-L-Ala		chebi:47923		cas	5874-90-8;	;reaxys	1728079;	;formula	C9H17N3O4
chebi:69710				Nocazine C		(3S,6Z)-3-benzyl-6-(4-methoxybenzylidene)-1-methylpiperazine-2,5-dione	C20H20N2O3	336.38440	COc1ccc(cc1)\\C=C1/N(C)C(=O)[C@H](Cc2ccccc2)NC1=O	InChI=1S/C20H20N2O3/c1-22-18(13-15-8-10-16(25-2)11-9-15)19(23)21-17(20(22)24)12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,21,23)/b18-13-/t17-/m0/s1	LNJXHMVOPQVJDF-XIDKLXSXSA-N		chebi:51683		pmid	21958359;	;formula	C20H20N2O3
chebi:6801				metformin		CN(C)C(=N)NC(N)=N	C4H11N5	Metformin	N,N-dimethylimidodicarbonimidic diamide	1,1-Dimethylbiguanide	XZWYZXLIPXDOLR-UHFFFAOYSA-N	129.16384	InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)				wikipedia	Metformin;	;lincs	LSM-4730;	;kegg	C07151	D04966;	;hmdb	HMDB01921;	;formula	C4H11N5;	;cas	657-24-9;	;drugbank	DB00331;	;pmid	24428821	18212742	17062558	11772907	18608522;	;reaxys	606492
chebi:53587				quaternium-52		dehyquart SP	C24H52O3N(C2H4O)n.H2O3P	alpha,alpha',alpha''-[(octadecylnitrilo)triethane-2,1-diyl]tris(omega-hydroxy)poly(oxyethane-1,2-diyl) dihydrogen phosphate	stearyl-tris(polyethoxy)ammonium phosphate				cas	58069-11-7;	;patent	DE19722043;	;pmid	7526642;	;formula	C24H52O3N(C2H4O)n.H2O3P
chebi:120936				7-methyl-4-oxo-2-[(phenylmethyl)amino]-3-pyrido[1,2-a]pyrimidinecarboxaldehyde		CC1=CN2C(=NC(=C(C2=O)C=O)NCC3=CC=CC=C3)C=C1	InChI=1S/C17H15N3O2/c1-12-7-8-15-19-16(14(11-21)17(22)20(15)10-12)18-9-13-5-3-2-4-6-13/h2-8,10-11,18H,9H2,1H3	293.321	C17H15N3O2	QUIXAOYCLGSUQR-UHFFFAOYSA-N				lincs	LSM-32379;	;formula	C17H15N3O2
chebi:105195				4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]-N-(2-methoxyphenyl)-3-oxobutanamide		C23H26N4O4S	CCN1C(=NN=C1SCC(=O)CC(=O)NC2=CC=CC=C2OC)COC3=CC=CC=C3C	LLBBTLGUGWSSDT-UHFFFAOYSA-N	InChI=1S/C23H26N4O4S/c1-4-27-21(14-31-19-11-7-5-9-16(19)2)25-26-23(27)32-15-17(28)13-22(29)24-18-10-6-8-12-20(18)30-3/h5-12H,4,13-15H2,1-3H3,(H,24,29)	454.544		chebi:13248		lincs	LSM-16558;	;formula	C23H26N4O4S
chebi:111472				1-[[(2R,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C22H36N4O4/c1-14(2)23-22(29)25(7)12-19-15(3)11-26(16(4)13-27)21(28)17-9-8-10-18(24(5)6)20(17)30-19/h8-10,14-16,19,27H,11-13H2,1-7H3,(H,23,29)/t15-,16+,19+/m1/s1	C22H36N4O4	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	420.546	XZXNUYDCQDAXAA-GJYPPUQNSA-N		chebi:23665		lincs	LSM-22928;	;formula	C22H36N4O4
chebi:121006				3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-phenylpyrrolidine-2,5-dione		393.437	C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4CC(=O)N(C4=O)C5=CC=CC=C5	InChI=1S/C22H23N3O4/c26-21-13-18(22(27)25(21)17-4-2-1-3-5-17)24-10-8-23(9-11-24)14-16-6-7-19-20(12-16)29-15-28-19/h1-7,12,18H,8-11,13-15H2	RYOSPKVDIDJLCV-UHFFFAOYSA-N	C22H23N3O4				lincs	LSM-32449;	;formula	C22H23N3O4
chebi:99636				2-[(2S,4aR,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C29H38N4O6S	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@@H](CC[C@H](O3)CC(=O)N[C@@H]4CCN(C4)CC5=CC=CC=C5)N(C2=O)C	570.702	IJWLFSVDDGQQHF-VJPXLHPWSA-N	InChI=1S/C29H38N4O6S/c1-3-40(36,37)31-21-9-12-26-24(15-21)29(35)32(2)25-11-10-23(39-27(25)19-38-26)16-28(34)30-22-13-14-33(18-22)17-20-7-5-4-6-8-20/h4-9,12,15,22-23,25,27,31H,3,10-11,13-14,16-19H2,1-2H3,(H,30,34)/t22-,23+,25-,27-/m1/s1		chebi:35358		lincs	LSM-11015;	;formula	C29H38N4O6S
chebi:120096				3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxanyl]benzamide		NLJLXKOEVYKMMF-TYPHKJRUSA-N	InChI=1S/C22H27FN2O5S/c1-15-5-8-19(9-6-15)31(28,29)24-12-11-18-7-10-20(21(14-26)30-18)25-22(27)16-3-2-4-17(23)13-16/h2-6,8-9,13,18,20-21,24,26H,7,10-12,14H2,1H3,(H,25,27)/t18-,20+,21-/m0/s1	450.526	CC1=CC=C(C=C1)S(=O)(=O)NCC[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	C22H27FN2O5S				lincs	LSM-31539;	;formula	C22H27FN2O5S
chebi:117085				1-(4-morpholinyl)-2-(4-phenylphenoxy)-1-propanone		CC(C(=O)N1CCOCC1)OC2=CC=C(C=C2)C3=CC=CC=C3	DXIKPLIZDQJDKL-UHFFFAOYSA-N	C19H21NO3	InChI=1S/C19H21NO3/c1-15(19(21)20-11-13-22-14-12-20)23-18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3	311.376				lincs	LSM-28532;	;formula	C19H21NO3
chebi:68703				asperentin-8-methyl ether		[H][C@@]1(CCC[C@H](C)O1)CC1Cc2cc(O)cc(OC)c2C(=O)O1	306.35360	InChI=1S/C17H22O5/c1-10-4-3-5-13(21-10)9-14-7-11-6-12(18)8-15(20-2)16(11)17(19)22-14/h6,8,10,13-14,18H,3-5,7,9H2,1-2H3/t10-,13+,14?/m0/s1	cladosporin 8-O-methylether	6-hydroxy-8-methoxy-3-{[(2R,6S)-6-methyltetrahydro-2H-pyran-2-yl]methyl}-3,4-dihydro-1H-isochromen-1-one	asperentin 8-O-methylether	C17H22O5	COFDRZBGPVKKJQ-CMVMAMJTSA-N		chebi:35618	chebi:38758		pmid	17125234;	;formula	C17H22O5;	;reaxys	8572589
chebi:87266				5-chlorooctyl acetate		206.71000	InChI=1S/C10H19ClO2/c1-3-6-10(11)7-4-5-8-13-9(2)12/h10H,3-8H2,1-2H3	5-chlorooctyl acetate	CCCC(Cl)CCCCOC(C)=O	C10H19ClO2	MCTSGNCLJHZLHV-UHFFFAOYSA-N		chebi:47622		reaxys	6188730;	;formula	C10H19ClO2
chebi:124089				4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	InChI=1S/C29H50N4O7S/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-28(35)12-10-15-31(4)5)13-14-26(25)40-23(3)11-8-9-16-39-27(21)19-32(6)41(7,37)38/h13-14,17,21-23,27,34H,8-12,15-16,18-20H2,1-7H3,(H,30,35)/t21-,22-,23+,27+/m0/s1	C29H50N4O7S	XJLXIOLTLBOFKC-OJXRJRMYSA-N	598.797		chebi:24995		lincs	LSM-35531;	;formula	C29H50N4O7S
chebi:65873				Eunicea sesquiterpenoid 2		[H][C@@]12CC[C@]3(C)[C@@H](O)CCC(=C)[C@@]3([H])[C@]1([H])OC(=O)[C@H]2C	250.33340	JWBPWNWPEVPCMJ-JVFXBBKESA-N	(3S,3aS,5aS,6S,9aR,9bR)-6-hydroxy-3,5a-dimethyl-9-methylidenedecahydronaphtho[1,2-b]furan-2(3H)-one	InChI=1S/C15H22O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-13,16H,1,4-7H2,2-3H3/t9-,10-,11-,12-,13+,15+/m0/s1	C15H22O3		chebi:37581	chebi:35681		pmid	16180813;	;formula	C15H22O3
chebi:58498				6-acetamido-3-aminohexanoic acid zwitterion		6-acetamido-3-ammoniohexanoate	MBZWIPOSTWTKSV-UHFFFAOYSA-N	InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)	CC(=O)NCCCC([NH3+])CC([O-])=O	188.22420	C8H16N2O3				formula	C8H16N2O3
chebi:89235				DG(18:3(9Z,12Z,15Z)/22:1(13Z)/0:0)		DAG(18:3/22:1)	Diacylglycerol(18:3n3/22:1n9)	(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propan-2-yl (13Z)-docos-13-enoate	Diacylglycerol(18:3/22:1)	Diacylglycerol	Diglyceride	InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,23,41,44H,3-5,7,9-11,13,15-16,20-22,24-40H2,1-2H3/b8-6-,14-12-,19-17-,23-18-/t41-/m0/s1	Diacylglycerol(18:3w3/22:1w9)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)[H])O	DG(18:3n3/22:1n9)	C43H76O5	1-a-Linolenoyl-2-erucoyl-sn-glycerol	DAG(40:4)	673.062	DAG(18:3w3/22:1w9)	Diacylglycerol(40:4)	1-alpha-Linolenoyl-2-erucoyl-sn-glycerol	DG(40:4)	DAG(18:3n3/22:1n9)	DBEOEBUOSXYDLR-OBJNFHFWSA-N	DG(18:3/22:1)	DG(18:3w3/22:1w9)		chebi:18035		hmdb	HMDB07319;	;pmid	20671299;	;formula	C43H76O5
chebi:16628		chebi:25304	chebi:43998	chebi:6876	chebi:14600		methylguanidine		CNC(N)=N	N-methylguanidine	N1-Methylguanidine	MGX	Monomethyl guanidin	C2H7N3	1-METHYLGUANIDINE	Methylguanidine	InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)	Methylguanidin	CHJJGSNFBQVOTG-UHFFFAOYSA-N	monomethylguanidine	73.09720	1-methylguanidine				beilstein	1738993;	;pdbechem	MGX;	;kegg	C02294;	;hmdb	HMDB01522;	;formula	C2H7N3;	;gmelin	323399;	;cas	471-29-4;	;patent	PL391702;	;reaxys	1738993;	;pmid	22342614	19286340	14744621	17409514	17190852	21090628;	;metacyc	CPD-593
chebi:79077				5-hydroxy-3-methyl-L-tyrosine		211.21450	3-OH-5-Me-Tyr	C10H13NO4	InChI=1S/C10H13NO4/c1-5-2-6(3-7(11)10(14)15)4-8(12)9(5)13/h2,4,7,12-13H,3,11H2,1H3,(H,14,15)/t7-/m0/s1	Cc1cc(C[C@H](N)C(O)=O)cc(O)c1O	5-hydroxy-3-methyltyrosine	BIPUEBQLNUMSEB-ZETCQYMHSA-N				reaxys	9706985;	;formula	C10H13NO4;	;metacyc	CPD-16512
chebi:90737				5-HEPE(1-)		(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate	C20H29O3	C(\\CC)=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCC(=O)[O-])O	(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosapentaenoate	InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14+	FTAGQROYQYQRHF-FCWZHQICSA-M	5-HEPE	317.443		chebi:76567	chebi:59835	chebi:62937	chebi:57560	chebi:131874		formula	C20H29O3
chebi:126154				1-[[(2S,3S)-8-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C29H33FN4O6S	JVHWMDYUDFIPKY-ASHZAFPQSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	InChI=1S/C29H33FN4O6S/c1-19-16-34(20(2)18-35)28(36)25-15-23(32-41(38,39)24-7-5-4-6-8-24)13-14-26(25)40-27(19)17-33(3)29(37)31-22-11-9-21(30)10-12-22/h4-15,19-20,27,32,35H,16-18H2,1-3H3,(H,31,37)/t19-,20+,27+/m0/s1	584.661		chebi:35358		lincs	LSM-37721;	;formula	C29H33FN4O6S
chebi:52688				(S)-butane-1,3-diol		PUPZLCDOIYMWBV-BYPYZUCNSA-N	90.12100	(S)-(+)-Butane-1,3-diol	(3S)-butane-1,3-diol	C4H10O2	InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1	C[C@H](O)CCO		chebi:52683		cas	24621-61-2;	;beilstein	1718943;	;gmelin	1994384;	;formula	C4H10O2
chebi:90013				1-Methyl-3-(2-methyl-1-propenyl)cyclopentane		ZNVLSGKSXSJTNY-UHFFFAOYSA-N	C10H18	CC(C)=CC1CCC(C)C1	1-methyl-3-(2-methylprop-1-en-1-yl)cyclopentane	138.250	InChI=1S/C10H18/c1-8(2)6-10-5-4-9(3)7-10/h6,9-10H,4-5,7H2,1-3H3				hmdb	HMDB61798;	;pmid	24421258;	;formula	C10H18
chebi:89323				DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(11Z)/0:0)		DAG(22:5w3/18:1w7)	Diacylglycerol	Diglyceride	Diacylglycerol(22:5/18:1)	(2S)-3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate	Diacylglycerol(22:5w3/18:1w7)	DAG(40:6)	DG(22:5w3/18:1w7)	669.030	DG(22:5n3/18:1n7)	Diacylglycerol(22:5n3/18:1n7)	Diacylglycerol(40:6)	DAG(22:5n3/18:1n7)	OAUHLSFRFTZERV-OEMUPAMISA-N	O(C[C@](CO)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])C(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	C43H72O5	DAG(22:5/18:1)	DG(22:5/18:1)	DG(40:6)	InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,25,27,41,44H,3-4,6,8-10,12,15,18,20,23-24,26,28-40H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,22-21-,27-25-/t41-/m0/s1	1-Docosapentaenoyl-2-vaccenoyl-sn-glycerol		chebi:18035		hmdb	HMDB07739;	;pmid	20671299;	;formula	C43H72O5
chebi:75597				dT8		single-stranded dT8	2371.58080	T8	d(T)8	5'-D(*TP*TP*TP*TP*TP*TP*TP*T)-3'	d(Tp)7T	TpTpTpTpTpTpTpT	5'-d(TTTTTTTT)-3'	5'-TTTTTTTT-3'	C80H105N16O54P7	SESMVOSHGGZZQF-KRUJRXCESA-N	InChI=1S/C80H105N16O54P7/c1-33-17-89(73(107)81-65(33)99)57-9-41(98)50(137-57)26-129-151(115,116)145-43-11-59(91-19-35(3)67(101)83-75(91)109)139-52(43)28-131-153(119,120)147-45-13-61(93-21-37(5)69(103)85-77(93)111)141-54(45)30-133-155(123,124)149-47-15-63(95-23-39(7)71(105)87-79(95)113)143-56(47)32-135-157(127,128)150-48-16-64(96-24-40(8)72(106)88-80(96)114)142-55(48)31-134-156(125,126)148-46-14-62(94-22-38(6)70(104)86-78(94)112)140-53(46)29-132-154(121,122)146-44-12-60(92-20-36(4)68(102)84-76(92)110)138-51(44)27-130-152(117,118)144-42-10-58(136-49(42)25-97)90-18-34(2)66(100)82-74(90)108/h17-24,41-64,97-98H,9-16,25-32H2,1-8H3,(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,81,99,107)(H,82,100,108)(H,83,101,109)(H,84,102,110)(H,85,103,111)(H,86,104,112)(H,87,105,113)(H,88,106,114)/t41-,42-,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+/m0/s1	DNA T8	octathymidylate	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O	5'-d(*tp*tp*tp*tp*tp*tp*tp*t)-3'	p(dT)8	5'-T8-3'				pmid	2973785	7110140	7525097	2851323	6182906	6324095;	;formula	C80H105N16O54P7;	;reaxys	4652290
chebi:66443				scutebarbatine C		rel-[(1R,2S,3R,4R,4aR,8S,8aS)-2-benzoyloxy-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5-tetrahydronaphthalen-1-yl] pyridine-3-carboxylate	(1R*,2S*,3R*,4R*,4aR*,8S*,8aS*)-2-(benzoyloxy)-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl pyridine-3-carboxylate	[H][C@]12CC=C[C@](C)(O)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@]2(C)\\C=C\\C1=CC(=O)OC1	573.63290	InChI=1S/C33H35NO8/c1-30(16-14-21-18-25(35)40-20-21)24-13-8-15-31(2,38)32(24,3)26(41-29(37)23-12-9-17-34-19-23)27(33(30,4)39)42-28(36)22-10-6-5-7-11-22/h5-12,14-19,24,26-27,38-39H,13,20H2,1-4H3/b16-14+/t24-,26+,27+,30-,31+,32+,33+/m1/s1	C33H35NO8	XOXFENMJJYQPJP-VPHYOZAUSA-N		chebi:36054	chebi:50523		reaxys	10407308;	;formula	C33H35NO8;	;pmid	16755060
chebi:79840				11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5alpha-androstan-3-one		C20H31FO3	338.45670	C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C	OFGHFEJLUUXXNZ-XNMNPEGYSA-N	InChI=1S/C20H31FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12,14-16,23-24H,4-11H2,1-3H3/t12-,14-,15-,16-,17-,18-,19-,20-/m0/s1				kegg	C15338;	;formula	C20H31FO3
chebi:120051				2-(1,5-dimethyl-4-pyrazolyl)-4-quinolinecarboxylic acid		C15H13N3O2	HIAGTHWYOVNDNJ-UHFFFAOYSA-N	267.283	CC1=C(C=NN1C)C2=NC3=CC=CC=C3C(=C2)C(=O)O	InChI=1S/C15H13N3O2/c1-9-12(8-16-18(9)2)14-7-11(15(19)20)10-5-3-4-6-13(10)17-14/h3-8H,1-2H3,(H,19,20)				lincs	LSM-31494;	;formula	C15H13N3O2
chebi:97184				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]-2-pyridinecarboxamide		InChI=1S/C18H25N3O5/c22-12-16-14(20-18(24)15-3-1-2-6-19-15)5-4-13(26-16)11-17(23)21-7-9-25-10-8-21/h1-3,6,13-14,16,22H,4-5,7-12H2,(H,20,24)/t13-,14-,16-/m1/s1	QWCXAENNPFGWBU-IIAWOOMASA-N	C18H25N3O5	363.409	C1C[C@H]([C@H](O[C@H]1CC(=O)N2CCOCC2)CO)NC(=O)C3=CC=CC=N3				lincs	LSM-8563;	;formula	C18H25N3O5
chebi:100756				(2S,3S,3aR,9bR)-7-(1-cyclohexenyl)-N-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-1-(1-oxopropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		493.571	CCC(=O)N1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CCCCC4)[C@@H]([C@H]1C(=O)NCC5=CC=C(C=C5)F)CO	C28H32FN3O4	InChI=1S/C28H32FN3O4/c1-2-24(34)32-25-21(15-31-23(25)13-12-20(28(31)36)18-6-4-3-5-7-18)22(16-33)26(32)27(35)30-14-17-8-10-19(29)11-9-17/h6,8-13,21-22,25-26,33H,2-5,7,14-16H2,1H3,(H,30,35)/t21-,22-,25+,26-/m0/s1	YUSKIZLEIJYDDG-RLBRRGQKSA-N		chebi:22475		lincs	LSM-12130;	;formula	C28H32FN3O4
chebi:43502				2-(carboxymethyl)-1-oxo-1,2-dihydronaphtho[1,2-d]-1,2-thiazole-4-carboxylic acid 3,3-dioxide		C14H9NO7S	2-(carboxymethyl)-1-oxo-1,2-dihydronaphtho[1,2-d]isothiazole-4-carboxylic acid 3,3-dioxide	335.28980	ZTJGXDGAXGWOGR-UHFFFAOYSA-N	2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE	InChI=1S/C14H9NO7S/c16-10(17)6-15-13(18)11-8-4-2-1-3-7(8)5-9(14(19)20)12(11)23(15,21)22/h1-5H,6H2,(H,16,17)(H,19,20)	[H]OC(=O)c1c([H])c2c([H])c([H])c([H])c([H])c2c2C(=O)N(C([H])([H])C(=O)O[H])S(=O)(=O)c12		chebi:35692		pdbechem	ITB;	;formula	C14H9NO7S
chebi:31266				Benzydamine hydrochloride		C19H23N3O.HCl	Benzydamine hydrochloride				cas	132-69-4;	;kegg	D01410;	;formula	C19H23N3O.HCl
chebi:74344				1-arachidonoyl-sn-glycero-3-phosphocholine		(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	lysophosphatidylcholine(20:4(5Z,8Z,11Z,14Z)/0:0)	LPC(20:4(5Z,8Z,11Z,14Z)/0:0)	PC(20:4(5Z,8Z,11Z,14Z)/0:0)	C28H50NO7P	1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine	PC 20:4(5Z,8Z,11Z,14Z)/0:0	GPC(20:4n6)	543.67290	LAXQYRRMGGEGOH-JXRLJXCWSA-N	1-Arachidonoyl-glycero-3-phosphocholine	LPC 20:4(5Z,8Z,11Z,14Z)/0:0	LysoPC 20:4(5Z,8Z,11Z,14Z)/0:0	InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,15-16,18-19,27,30H,5-8,11,14,17,20-26H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t27-/m1/s1	1-arachidonoyl-GPC	LysoPC(20:4(5Z,8Z,11Z,14Z)/0:0)	[H][C@@](O)(COC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C		chebi:91310		hmdb	HMDB10395;	;reaxys	20093030;	;formula	C28H50NO7P;	;lipid_maps_instance	LMGP01050048
chebi:73894				aplidiasphingosine		(2S,3R,8E)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol	369.58170	ASNURABVVXFZSH-CGWCWHFRSA-N	2S-amino-5,9,13,17-tetramethyl-8E,16-octadecadiene-1,3R,14-triol	C22H43NO3	InChI=1S/C22H43NO3/c1-16(2)12-13-21(25)19(5)11-7-9-17(3)8-6-10-18(4)14-22(26)20(23)15-24/h8,12,18-22,24-26H,6-7,9-11,13-15,23H2,1-5H3/b17-8+/t18?,19?,20-,21?,22+/m0/s1	CC(CC\\C=C(/C)CCCC(C)C(O)CC=C(C)C)C[C@@H](O)[C@@H](N)CO		chebi:22478		cas	68862-28-2;	;formula	C22H43NO3;	;lipid_maps_instance	LMSP01080016
chebi:5824				Hymenoflorin		280.31630	Hymenoflorin	C15H20O5		chebi:37667		cas	20555-05-9	51292-63-8;	;kegg	C09481	C09480;	;knapsack	C00003303	C00003302;	;formula	C15H20O5
chebi:58808				5beta-scymnol sulfate(1-)		C27H47O9S	5beta-scymnol sulfate anion	[H][C@@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@@H](O)C(CO)COS([O-])(=O)=O	(24R)-3alpha,7alpha,12alpha,24,26-pentahydroxy-5beta-cholestan-27-yl sulfate	JKUSPYUETNXNRO-JWBDLDPOSA-M	InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/p-1/t15-,16?,17+,18-,19-,20+,21?,22-,23-,24+,25+,26+,27-/m1/s1	547.72200		chebi:59696		beilstein	7697279;	;formula	C27H47O9S
chebi:104333				1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		DCHCVUMEJAAHBI-WZOHSFFVSA-N	InChI=1S/C27H39N5O4/c1-6-11-29-27(34)30-22-7-8-24-23(14-22)26(33)31(4)17-25(35-5)19(2)15-32(20(3)18-36-24)16-21-9-12-28-13-10-21/h7-10,12-14,19-20,25H,6,11,15-18H2,1-5H3,(H2,29,30,34)/t19-,20+,25+/m0/s1	C27H39N5O4	497.631	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C		chebi:24995		lincs	LSM-15698;	;formula	C27H39N5O4
chebi:64803				2-(2-hydroxyphenyl)ethanol		2-hydroxy-benzeneethanol	C8H10O2	2-(o-hydroxyphenyl)ethanol	OCCc1ccccc1O	2-(2-hydroxyethyl)phenol	o-(2-hydroxyethyl)phenol	InChI=1S/C8H10O2/c9-6-5-7-3-1-2-4-8(7)10/h1-4,9-10H,5-6H2	2-hydroxyphenylethanol	ABFCOJLLBHXNOU-UHFFFAOYSA-N	138.16380	o-hydroxyphenethyl alcohol	beta-(o-hydroxyphenyl)ethanol	2-Hydroxyphenethyl alcohol				cas	7768-28-7;	;reaxys	2246342;	;formula	C8H10O2;	;pmid	17439666
chebi:62316				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-D-Galp		alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-D-Gal	MXKCYTKUIDTFLY-ZNNSSXPHSA-N	alpha-L-Fuc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-D-Gal	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-D-galactopyranose	Lewis Y antigen	C32H55NO24	837.77140	alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-D-Galp	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C32H55NO24/c1-7-14(38)18(42)21(45)30(49-7)55-25-13(33-9(3)37)29(56-26-17(41)11(5-35)51-28(48)23(26)47)53-12(6-36)24(25)54-32-27(20(44)16(40)10(4-34)52-32)57-31-22(46)19(43)15(39)8(2)50-31/h7-8,10-32,34-36,38-48H,4-6H2,1-3H3,(H,33,37)/t7-,8-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27+,28?,29-,30-,31-,32-/m0/s1	Le(Y)				pmid	18773292;	;formula	C32H55NO24
chebi:74840				1-heptadecanoyl-sn-glycero-3-phosphate		CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O	1-heptadecanoylglycero-3-phosphate	(2R)-2-hydroxy-3-(phosphonooxy)propyl heptadecanoate	C20H41O7P	PA(17:0/0:0)	InChI=1S/C20H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25/h19,21H,2-18H2,1H3,(H2,23,24,25)/t19-/m1/s1	AXKVUJMUBAXXKG-LJQANCHMSA-N	424.50910		chebi:16975		formula	C20H41O7P;	;lipid_maps_instance	LMGP10050036
chebi:4410				Deoxygomisin A		Deoxygomisin A	400.466	(+)-gamma-Schizandrin	COc1cc2C[C@@H](C)[C@@H](C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC	RTZKSTLPRTWFEV-OLZOCXBDSA-N	C23H28O6	InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m1/s1				cas	82467-52-5;	;kegg	C10555;	;knapsack	C00002596;	;formula	C23H28O6
chebi:95968				2-fluoro-N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		563.664	C26H30FN3O6S2	InChI=1S/C26H30FN3O6S2/c1-18-15-30(19(2)17-31)38(34,35)26-9-8-21(20-10-12-28-13-11-20)14-23(26)36-24(18)16-29(3)37(32,33)25-7-5-4-6-22(25)27/h4-14,18-19,24,31H,15-17H2,1-3H3/t18-,19-,24-/m0/s1	QHDFXKNEEFSYRF-JXQFQVJHSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@@H](C)CO				lincs	LSM-7347;	;formula	C26H30FN3O6S2
chebi:48914		chebi:24257	chebi:33800		glucaric acid anion		glucaric acid anions	glucarates	glucarate		chebi:24576		formula	
chebi:10328				alpha-pyrufuran		alpha-Pyrufuran	C15H14O5	InChI=1S/C15H14O5/c1-17-12-10-8-6-4-5-7-9(8)20-13(10)15(19-3)14(18-2)11(12)16/h4-7,16H,1-3H3	LZNMTWGKSPOPIR-UHFFFAOYSA-N	274.269	COc1c(O)c(OC)c2c3ccccc3oc2c1OC				cas	88256-05-7;	;kegg	C08929;	;knapsack	C00002406;	;formula	C15H14O5
chebi:4757				Edetate calcium disodium		C10H12CaN2O8.2Na	EDTA, calcium derivative, disodium salt	Edetate calcium disodium	Calcium disodium edetate				cas	62-33-9;	;kegg	D00571;	;formula	C10H12CaN2O8.2Na
chebi:49793		chebi:44878	chebi:49792		hexaethylene glycol		OCCOCCOCCOCCOCCOCCO	3,6,9,12,15-pentaoxaheptadecane-1,17-diol	C12H26O7	InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2	HEXAETHYLENE GLYCOL	282.33064	IIRDTKBZINWQAW-UHFFFAOYSA-N	hexaoxyethylene glycol	PEG-6	Hexagol		chebi:46793		beilstein	1638281;	;cas	2615-15-8;	;pdbechem	P6G;	;gmelin	754022;	;formula	282.33064	C12H26O7
chebi:61430				decanoyl-CoA(4-)		decanoyl-coenzyme A(4-)	decanoyl-coenzyme A tetraanion	decanoyl-CoA	InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/t20-,24-,25-,26+,30-/m1/s1	917.75200	decanoyl-CoA tetraanion	CNKJPHSEFDPYDB-HSJNEKGZSA-J	CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C31H50N7O17P3S		chebi:90546	chebi:77332		formula	C31H50N7O17P3S
chebi:127882				LSM-39438		KKWAEGUSNQIREC-CPNAEOBWSA-N	C25H35N3O6	C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20-,21-,22-/m0/s1	473.563		chebi:24995		lincs	LSM-39438;	;formula	C25H35N3O6
chebi:77209				(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoate		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCC([O-])=O	C28H43O2	BQXYAHWVQOZPTF-KUBAVDMBSA-M	C28:6(omega-3)(1-)	411.64040	(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoate	InChI=1S/C28H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-27H2,1H3,(H,29,30)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-	(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoate	all-cis-octacosa-10,13,16,19,22,25-hexaenoate		chebi:76567	chebi:78066	chebi:58950		formula	C28H43O2
chebi:110600				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C24H34N4O5S	490.618	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3	OOYNITMNEHZMFB-IUKKYPGJSA-N	InChI=1S/C24H34N4O5S/c1-17-13-28(14-19-7-6-10-25-12-19)18(2)16-33-22-11-20(26-34(5,30)31)8-9-21(22)24(29)27(3)15-23(17)32-4/h6-12,17-18,23,26H,13-16H2,1-5H3/t17-,18-,23+/m0/s1		chebi:24995		lincs	LSM-22045;	;formula	C24H34N4O5S
chebi:104550				1-(3,4-dichlorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H30Cl2N4O4	509.426	LHXFIZLNBSIVPU-HLFMIMNKSA-N	InChI=1S/C24H30Cl2N4O4/c1-14-11-27-15(2)13-34-21-8-6-16(9-18(21)23(31)30(3)12-22(14)33-4)28-24(32)29-17-5-7-19(25)20(26)10-17/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15-,22+/m1/s1	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-15914;	;formula	C24H30Cl2N4O4
chebi:67700				(-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-3-acetoxy-15-benzoyloxylathyra-6,12-dien-5-ol-14-one		C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@H]([C@H]1OC(C)=O)[C@@H](O)\\C(C)=C/C[C@H]1[C@@H](\\C=C(C)\\C2=O)C1(C)C	MZSLFIHMXSUKAF-JAQVJURHSA-N	(1aR,2E,4aR,6S,7S,7aS,9Z,11aS)-7-(acetyloxy)-8-hydroxy-1,1,3,6,9-pentamethyl-4-oxo-1,1a,4,5,6,7,7a,8,11,11a-decahydro-4aH-cyclopenta[a]cyclopropa[f][11]annulen-4a-yl benzoate	C29H36O6	480.59250	InChI=1S/C29H36O6/c1-16-12-13-21-22(28(21,5)6)14-17(2)26(32)29(35-27(33)20-10-8-7-9-11-20)15-18(3)25(34-19(4)30)23(29)24(16)31/h7-12,14,18,21-25,31H,13,15H2,1-6H3/b16-12-,17-14+/t18-,21-,22+,23-,24-,25-,29+/m0/s1		chebi:47622	chebi:36054		reaxys	21556535;	;formula	C29H36O6;	;pmid	21534583
chebi:81230				Cinnamtannin A4		C90H74O36	UUOWTYGESRVWCF-WKWFDMPLSA-N	1731.52900	InChI=1S/C90H74O36/c91-33-19-48(105)60-59(20-33)121-81(28-2-8-36(93)43(100)14-28)75(116)70(60)62-50(107)23-52(109)64-72(77(118)83(123-87(62)64)30-4-10-38(95)45(102)16-30)66-54(111)25-56(113)68-74(79(120)85(125-89(66)68)32-6-12-40(97)47(104)18-32)69-57(114)26-55(112)67-73(78(119)84(126-90(67)69)31-5-11-39(96)46(103)17-31)65-53(110)24-51(108)63-71(76(117)82(124-88(63)65)29-3-9-37(94)44(101)15-29)61-49(106)22-41(98)34-21-58(115)80(122-86(34)61)27-1-7-35(92)42(99)13-27/h1-20,22-26,58,70-85,91-120H,21H2/t58-,70-,71+,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m1/s1	O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6c([C@@H]7[C@@H](O)[C@H](Oc8cc(O)cc(O)c78)c7ccc(O)c(O)c7)c(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1				kegg	C17630;	;formula	C90H74O36
chebi:99734				LSM-11113		593.711	InChI=1S/C32H36FN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(25-13-7-9-15-27(25)35(31)4)24-12-6-5-11-23(24)20-41-28(21)18-34(3)42(39,40)29-16-10-8-14-26(29)33/h5-16,21-22,28,37H,17-20H2,1-4H3/t21-,22+,28+/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)C5=CC=CC=C5N2C)[C@H](C)CO	C32H36FN3O5S	PCQGWFREXHAZIT-PFPZSTESSA-N		chebi:46867		lincs	LSM-11113;	;formula	C32H36FN3O5S
chebi:104964				1-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione		C1=CSC(=C1)C=C2C(=O)NC(=O)N(C2=O)CC3=CC=C(C=C3)F	InChI=1S/C16H11FN2O3S/c17-11-5-3-10(4-6-11)9-19-15(21)13(14(20)18-16(19)22)8-12-2-1-7-23-12/h1-8H,9H2,(H,18,20,22)	GYIGZACWAPWURC-UHFFFAOYSA-N	330.335	C16H11FN2O3S				lincs	LSM-16327;	;formula	C16H11FN2O3S
chebi:52108				resorufin bis-arsenide		Oc1ccc2nc3ccc(=O)c([As]4SCCS4)c3oc2c1[As]1SCCS1	UNIBJWQHKWCMGJ-UHFFFAOYSA-N	4,6-di-1,3,2-dithiarsolan-2-yl-7-hydroxy-3H-phenoxazin-3-one	545.38300	InChI=1S/C16H13As2NO3S4/c20-11-3-1-9-15(13(11)17-23-5-6-24-17)22-16-10(19-9)2-4-12(21)14(16)18-25-7-8-26-18/h1-4,20H,5-8H2	C16H13As2NO3S4	Lumio Red	ReAsH-EDT2				formula	C16H13As2NO3S4
chebi:114497				6-[4-[4-(phenylmethyl)-1-piperazinyl]-1H-quinazolin-2-ylidene]-1-cyclohexa-2,4-dienone		C1CN(CCN1CC2=CC=CC=C2)C3=NC(=C4C=CC=CC4=O)NC5=CC=CC=C53	C25H24N4O	HILCEDJUCWKCLI-UHFFFAOYSA-N	396.485	InChI=1S/C25H24N4O/c30-23-13-7-5-11-21(23)24-26-22-12-6-4-10-20(22)25(27-24)29-16-14-28(15-17-29)18-19-8-2-1-3-9-19/h1-13,26H,14-18H2				lincs	LSM-25958;	;formula	C25H24N4O
chebi:86798				lignin cw compound-27		KSKYOPUWEZTCGB-UHFFFAOYSA-N	C19H20O7	InChI=1S/C19H20O7/c1-12(20)26-19-17(23-3)9-13(10-18(19)24-4)14(21)11-25-16-8-6-5-7-15(16)22-2/h5-10H,11H2,1-4H3	CC(=O)OC1=C(C=C(C=C1OC)C(COC2=CC=CC=C2OC)=O)OC	360.12090298		chebi:76224		formula	C19H20O7
chebi:28801		chebi:9255	chebi:20840		stearolic acid		Delta(9)-octadecynoic acid	Octadec-9-insaeure	C18H32O2	9-octadecynoic acid	9-ODYA	280.44548	CCCCCCCCC#CCCCCCCCC(O)=O	9-Stearolic acid	octadec-9-ynoic acid	9a-18:1	RGTIBVZDHOMOKC-UHFFFAOYSA-N	9-stearolic acid	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20)	9-ODA	Stearolsaeure	Stearolic acid		chebi:36034		beilstein	1786634;	;kegg	C08459;	;formula	C18H32O2;	;lipid_maps_instance	LMFA01030455;	;cas	506-24-1;	;reaxys	1786634;	;knapsack	C00001293;	;pmid	1664257	14063287	2145586	13144781
chebi:70464				cabraleone		458.71620	XSQYWMLMQVUWSF-FXFLHSNUSA-N	InChI=1S/C30H50O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21+,22-,24+,27+,28-,29-,30+/m1/s1	(24S)-25-hydroxy-20,24-epoxydammaran-3-one	CC(C)(O)[C@@H]1CC[C@](C)(O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C	C30H50O3		chebi:36130	chebi:26878		pmid	20939540	21087017;	;formula	C30H50O3;	;reaxys	1629865
chebi:95837				N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide		583.722	GOIFBKSVWMRRGJ-MVOZIGHISA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@H](C)CO	C29H33N3O6S2	InChI=1S/C29H33N3O6S2/c1-21-5-10-26(11-6-21)39(34,35)31(4)19-28-22(2)18-32(23(3)20-33)40(36,37)29-12-9-25(17-27(29)38-28)8-7-24-13-15-30-16-14-24/h5-6,9-17,22-23,28,33H,18-20H2,1-4H3/t22-,23-,28-/m1/s1		chebi:35358		lincs	LSM-7216;	;formula	C29H33N3O6S2
chebi:20750				6-phospho-2-dehydro-D-gluconate(3-)		ZKUSPPOKDDRMIU-JJYYJPOSSA-K	O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O	InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+/m1/s1	C6H8O10P	6-O-phosphonato-D-fructosonate	271.09548	6-O-phosphonato-D-arabino-hex-2-ulosonate	6-phospho-2-dehydro-D-gluconate				beilstein	6609981;	;formula	C6H8O10P
chebi:120496				dimethyl 4-[4-(diethylamino)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate		ZLRHUXCQAMSFSD-UHFFFAOYSA-N	CCN(CC)C1=CC=C(C=C1)C2C(C(=NC(=C2C(=O)OC)C)C)C(=O)OC	InChI=1S/C21H28N2O4/c1-7-23(8-2)16-11-9-15(10-12-16)19-17(20(24)26-5)13(3)22-14(4)18(19)21(25)27-6/h9-12,17,19H,7-8H2,1-6H3	372.459	C21H28N2O4				lincs	LSM-31939;	;formula	C21H28N2O4
chebi:91190				GS4012 free base		245.342	C=1C=NC=CC1CCSC=2C=CC(=CC2)OC	C14H15NOS	IUWQYMDPRUPDGB-UHFFFAOYSA-N	4-{2-[(4-methoxyphenyl)sulfanyl]ethyl}pyridine	InChI=1S/C14H15NOS/c1-16-13-2-4-14(5-3-13)17-11-8-12-6-9-15-10-7-12/h2-7,9-10H,8,11H2,1H3		chebi:35683	chebi:25235		reaxys	11344081;	;formula	C14H15NOS
chebi:124740				N-[(2R,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		533.614	C26H32FN3O6S	ORCPKGLTRDJQBA-QZMQVMSPSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	InChI=1S/C26H32FN3O6S/c1-16-13-30(17(2)15-31)26(33)21-5-4-6-22(28-25(32)18-7-8-18)24(21)36-23(16)14-29(3)37(34,35)20-11-9-19(27)10-12-20/h4-6,9-12,16-18,23,31H,7-8,13-15H2,1-3H3,(H,28,32)/t16-,17-,23+/m1/s1		chebi:35358		lincs	LSM-36182;	;formula	C26H32FN3O6S
chebi:85333				dapdiamide C		CC(C)C[C@H](NC(=O)[C@@H](N)CNC(=O)\\C=C\\C(N)=O)C(O)=O	314.33760	InChI=1S/C13H22N4O5/c1-7(2)5-9(13(21)22)17-12(20)8(14)6-16-11(19)4-3-10(15)18/h3-4,7-9H,5-6,14H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/b4-3+/t8-,9-/m0/s1	C13H22N4O5	MJPKMDAPFRGJGV-FBFNWGNUSA-N	3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-L-alanyl-L-leucine		chebi:51751	chebi:85331		metacyc	CPD-17541;	;formula	C13H22N4O5;	;pmid	19807062	20041689
chebi:18471				(-)-11-hydroxy-9,10-dihydrojasmonic acid 11-beta-D-glucoside		390.42540	QPYZJXJBZOQDGA-XGNCEZCHSA-N	InChI=1S/C18H30O9/c1-9(26-18-17(25)16(24)15(23)13(8-19)27-18)3-2-4-11-10(7-14(21)22)5-6-12(11)20/h9-11,13,15-19,23-25H,2-8H2,1H3,(H,21,22)/t9?,10-,11-,13-,15-,16+,17-,18-/m1/s1	C18H30O9	CC(CCC[C@@H]1[C@H](CCC1=O)CC(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	{(1R,2R)-2-[4-(beta-D-glucopyranosyloxy)pentyl]-3-oxocyclopentyl}acetic acid		chebi:23747	chebi:22798		beilstein	6985377;	;reaxys	6985377;	;formula	C18H30O9
chebi:63718				tenofovir disoproxil fumarate		9-((R)-2-((bis(((isopropoxycarbonyl)oxy)methoxy)phosphinyl)methoxy)propyl)adenine fumarate	TDF	tenofovir DF	VCMJCVGFSROFHV-WZGZYPNHSA-N	OC(=O)\\C=C\\C(O)=O.CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc12)OCOC(=O)OC(C)C	Viread	bis({[(propan-2-yloxy)carbonyl]oxy}methyl) ({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonate (2E)-but-2-enedioate	C23H34N5O14P	635.51490	InChI=1S/C19H30N5O10P.C4H4O4/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24;5-3(6)1-2-4(7)8/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-;/m1./s1				wikipedia	Tenofovir;	;kegg	D01982;	;formula	C23H34N5O14P;	;cas	202138-50-9;	;drugbank	DB00300;	;pmid	23466649	15669881	22077579	12064015	19372836	22928893	15482138	22210639	18434949;	;reaxys	9831556
chebi:67664				Lasiokaurin		InChI=1S/C22H30O7/c1-10-12-5-6-13-20-9-28-22(27,21(13,16(10)24)17(12)25)18(26)15(20)19(3,4)8-7-14(20)29-11(2)23/h12-15,17-18,25-27H,1,5-9H2,2-4H3/t12-,13+,14+,15-,17-,18+,20-,21+,22-/m1/s1	[H][C@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@@H]1O)C(=O)C2=C	406.46940	C22H30O7	DJQLJZNVICMJRV-XMJLGDTCSA-N	ent-Kaur-16-en-15-one, 1-(acetyloxy)-7,20-epoxy-6,7,14-trihydroxy-, (1alpha,6beta,7alpha,14R)-				cas	28957-08-6;	;pmid	21534539;	;formula	C22H30O7
chebi:87498				1-bromo-4-cyclopropylbenzene		Brc1ccc(cc1)C1CC1	C9H9Br	JRDNBWVMEFUNCQ-UHFFFAOYSA-N	1-bromo-4-cyclopropylbenzene	197.07200	InChI=1S/C9H9Br/c10-9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2H2				reaxys	1859101;	;formula	C9H9Br
chebi:84304				cholesteryl myristate		InChI=1S/C41H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h22,31-32,34-38H,7-21,23-30H2,1-6H3/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1	cholesteryl tetradecanoate	Cholesterol Ester(14:0)	(3beta)-cholest-5-en-3-yl tetradecanoate	1-Myristoyl-cholesterol	SJDMTGSQPOFVLR-ZPQCIJQQSA-N	CE(14:0/0:0)	CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C	C41H72O2	597.00920	Cholesterol Ester(14:0/0:0)	CE(14:0)	Cholesterol 1-tetradecanoic acid		chebi:17002		hmdb	HMDB06725;	;formula	C41H72O2;	;lipid_maps_instance	LMST01020004;	;cas	1989-52-2;	;pmid	20674581	6947261	20970407	22339978;	;reaxys	2068082
chebi:4562		chebi:4826	chebi:658566		dihydroergotamine		583.67740	(10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman	dihydroergotaminum	C33H37N5O5	9,10-dihydroergotamine	dihydroergotamine	LUZRJRNZXALNLM-JGRZULCMSA-N	dihidroergotamina	Dihydroergotamine	5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman	[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O	InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1	9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione				wikipedia	Dihydroergotamine;	;beilstein	78887;	;lincs	LSM-3619;	;kegg	C07798	D07837;	;formula	C33H37N5O5	583.67740;	;cas	511-12-6;	;drugbank	DB00320;	;pmid	8145914	10954953	20132337;	;knapsack	C00001724
chebi:28909		chebi:8902	chebi:24871		iprodione		Rovrol	3-(3,5-dichlorophenyl)-2,4-dioxo-N-(propan-2-yl)-imidazolidine-1-carboxamide	CC(C)NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1	3-(3,5-dichlorophenyl)hydantoin-1-carboxylic acid isopropylamide	C13H13Cl2N3O3	ONUFESLQCSAYKA-UHFFFAOYSA-N	Iprodione	InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)	3-(3,5-dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide	330.16700	3-(3,5-dichlorophenyl)-N-(1-methylethyl)-2,4-dioxoimidazolidine-1-carboxamide	Rovral	3-(3,5-dichlorophenyl)-N-isopropyl-2,4-dioxoimidazolidine-1-carboxamide	3-(3,5-dichlorophenyl)-1-(1-methylethyl)carbamoylhydantoin		chebi:87197		wikipedia	Iprodione;	;cas	36734-19-7;	;kegg	C11208;	;hmdb	HMDB31795;	;formula	C13H13Cl2N3O3;	;pesticides	iprodione;	;beilstein	895003;	;patent	CN103053579	DE2149923	CN103392726	US3755350;	;pmid	11451425	22115616	22262495;	;um-bbd_compid	c0635;	;reaxys	895003
chebi:41076				beta-D-galactose 6-phosphate		NBSCHQHZLSJFNQ-FPRJBGLDSA-N	InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1	beta-D-galactopyranose 6-(dihydrogen phosphate)	260.13578	O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O	C6H13O9P	6-O-phosphono-beta-D-galactopyranose	BETA-GALACTOSE-6-PHOSPHATE		chebi:4141		drugbank	DB02312;	;pdbechem	BGP;	;formula	C6H13O9P
chebi:78364				vasotocin		OXDZADMCOWPSOC-NGKUKZMSSA-N	[8-arginine]-oxytocin	8-Arg-vasotocin	argiprestocina	1050.21500	Argiprestocinum	Arg-vasotocin	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O	Argiprestocin	InChI=1S/C43H67N15O12S2/c1-3-21(2)34-41(69)53-26(12-13-31(45)60)37(65)55-28(17-32(46)61)38(66)56-29(20-72-71-19-24(44)35(63)54-27(39(67)57-34)16-22-8-10-23(59)11-9-22)42(70)58-15-5-7-30(58)40(68)52-25(6-4-14-50-43(48)49)36(64)51-18-33(47)62/h8-11,21,24-30,34,59H,3-7,12-20,44H2,1-2H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,51,64)(H,52,68)(H,53,69)(H,54,63)(H,55,65)(H,56,66)(H,57,67)(H4,48,49,50)/t21-,24-,25+,26-,27-,28-,29-,30-,34-/m0/s1	arginine vasotocin	C43H67N15O12S2	AVT	Argiprestocine		chebi:24533	chebi:25905		cas	113-80-4;	;wikipedia	Vasotocin;	;pmid	24405471	23955310	24662391;	;formula	C43H67N15O12S2;	;reaxys	4902334
chebi:100878				N-[2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]-2-methylbenzenesulfonamide		InChI=1S/C22H30N2O6S2/c1-16-7-3-5-9-21(16)31(26,27)23-14-13-18-11-12-19(20(15-25)30-18)24-32(28,29)22-10-6-4-8-17(22)2/h3-10,18-20,23-25H,11-15H2,1-2H3/t18-,19-,20+/m0/s1	NMMAJMJUDCVZMW-SLFFLAALSA-N	C22H30N2O6S2	482.616	CC1=CC=CC=C1S(=O)(=O)NCC[C@@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3C				lincs	LSM-12252;	;formula	C22H30N2O6S2
chebi:91924				3-[4-(4-chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione		C22H19ClO3	UYFLKEIEOREOFC-UHFFFAOYSA-N	C1CC(CCC1C2C(=O)C3=CC=CC=C3C(=O)C2=O)C4=CC=C(C=C4)Cl	366.838	InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,19H,5-8H2		chebi:3992		lincs	LSM-1864;	;formula	C22H19ClO3
chebi:86373				neutral red(1+)		[H+].CN(C)c1ccc2nc3cc(C)c(N)cc3nc2c1	C15H17N4	253.32170	InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3/p+1	GLVRJEJEXGVOMJ-UHFFFAOYSA-O	neutral red cation				formula	C15H17N4
chebi:94512				1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene		C1=C(C(=CC(=C1Cl)Cl)Cl)OCC#CI	InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2	C9H4Cl3IO	CTETYYAZBPJBHE-UHFFFAOYSA-N	361.391		chebi:35618		lincs	LSM-5310;	;formula	C9H4Cl3IO
chebi:77546				(12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA		InChI=1S/C51H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h8-9,11-12,14-15,17-18,20-21,38-40,44-46,50,61-62H,4-7,10,13,16,19,22-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/b9-8-,12-11-,15-14-,18-17-,21-20-/t40-,44-,45-,46+,50-/m1/s1	1192.23600	C51H84N7O17P3S	(12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-coenzyme A	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	OGXKZRVRBSTUHZ-FMLCMERFSA-N		chebi:61910	chebi:51006		formula	C51H84N7O17P3S
chebi:127803				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO	537.612	InChI=1S/C27H35N7O5/c1-18-12-34(19(2)16-35)27(37)23-11-21(29-26(36)15-33-17-28-30-31-33)7-10-24(23)39-25(18)14-32(3)13-20-5-8-22(38-4)9-6-20/h5-11,17-19,25,35H,12-16H2,1-4H3,(H,29,36)/t18-,19+,25+/m0/s1	KOLIFEMIJDNSLG-OSWQYVSFSA-N	C27H35N7O5				lincs	LSM-39359;	;formula	C27H35N7O5
chebi:118316				1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea		DEUGGSUTAOAWFI-OKZBNKHCSA-N	InChI=1S/C20H27N3O6/c1-27-15-4-2-3-14(11-15)21-20(26)22-17-6-5-16(29-18(17)13-24)12-19(25)23-7-9-28-10-8-23/h2-6,11,16-18,24H,7-10,12-13H2,1H3,(H2,21,22,26)/t16-,17-,18+/m0/s1	C20H27N3O6	405.446	COC1=CC=CC(=C1)NC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)N3CCOCC3				lincs	LSM-29765;	;formula	C20H27N3O6
chebi:90226				alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide		[C@H]1([C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]1O)O)CO)O[C@@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C)O)CO	alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1)-Cer	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide	C22H37NO17R2	587.527	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-Cer	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide		chebi:36508		formula	C22H37NO17R2
chebi:4740				Eburnamonine		C19H22N2O	Vinburnine	WYJAPUKIYAZSEM-MOPGFXCFSA-N	Eburnamonine	CC[C@@]12CCCN3CCc4c([C@H]13)n(C(=O)C2)c1ccccc41	InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1	294.391				cas	4880-88-0;	;lincs	LSM-2891;	;kegg	C09149	D08676;	;knapsack	C00001714;	;formula	C19H22N2O
chebi:110126				N-[[(2S,3R)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	YKXPYIASKYVMCP-SPYBWZPUSA-N	437.555	InChI=1S/C21H31N3O5S/c1-14-11-24(15(2)13-25)21(26)18-9-17(16-7-5-6-8-16)10-22-20(18)29-19(14)12-23(3)30(4,27)28/h7,9-10,14-15,19,25H,5-6,8,11-13H2,1-4H3/t14-,15-,19-/m1/s1	C21H31N3O5S		chebi:35618		lincs	LSM-21553;	;formula	C21H31N3O5S
chebi:91232				2-amino-3-hydroxy-4-methylbenzoyl-AMP(1-)		3-hydroxy-4-methylanthranilyl-adenylate	P(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1O)O)(OC(=O)C4=CC=C(C(=C4N)O)C)(=O)[O-]	LDDGYUIUMXQXGN-KRQFVHPKSA-M	5'-O-{[(2-amino-3-hydroxy-4-methylbenzoyl)oxy]phosphinato}adenosine	3-hydroxy-4-methylanthraniloyl-AMP(1-)	C18H20N6O9P	InChI=1S/C18H21N6O9P/c1-7-2-3-8(10(19)12(7)25)18(28)33-34(29,30)31-4-9-13(26)14(27)17(32-9)24-6-23-11-15(20)21-5-22-16(11)24/h2-3,5-6,9,13-14,17,25-27H,4,19H2,1H3,(H,29,30)(H2,20,21,22)/p-1/t9-,13-,14-,17-/m1/s1	2-amino-3-hydroxy-4-methylbenzoyladenylate(1-)	495.361				metacyc	CPD-18448;	;formula	C18H20N6O9P;	;pmid	21612226
chebi:50042				alpha-thujone		rel-(1R,4S,5S)-thujan-3-one	C10H16O	rel-(1R,4S,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one	rel-(1R,4S,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one		chebi:50040		beilstein	3934892;	;formula	C10H16O
chebi:101918				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-5-[2-(4-morpholinyl)-1-oxoethyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN4CCOCC4	C27H40N4O6	UGPRBZOFAYTTOL-AXHZCLLHSA-N	516.631	InChI=1S/C27H40N4O6/c1-18-14-31(25(32)16-30-9-11-36-12-10-30)19(2)17-37-23-8-7-21(28-26(33)20-5-6-20)13-22(23)27(34)29(3)15-24(18)35-4/h7-8,13,18-20,24H,5-6,9-12,14-17H2,1-4H3,(H,28,33)/t18-,19-,24+/m0/s1		chebi:24995		lincs	LSM-13279;	;formula	C27H40N4O6
chebi:101737				N-[2-[(2S,5S,6R)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-1,3-benzodioxole-5-carboxamide		C22H25ClN2O7S	496.963	C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)C2=CC3=C(C=C2)OCO3)CO)NS(=O)(=O)C4=CC=C(C=C4)Cl	InChI=1S/C22H25ClN2O7S/c23-15-2-5-17(6-3-15)33(28,29)25-18-7-4-16(32-21(18)12-26)9-10-24-22(27)14-1-8-19-20(11-14)31-13-30-19/h1-3,5-6,8,11,16,18,21,25-26H,4,7,9-10,12-13H2,(H,24,27)/t16-,18-,21-/m0/s1	WVRHSCPXBJSNMQ-MDKPJZGXSA-N				lincs	LSM-13099;	;formula	C22H25ClN2O7S
chebi:18193		chebi:693	chebi:11300		10-deacetylbaccatin III		10-deacetylbaccatin III	10-Deacetylbaccatin III	C29H36O10	[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C	544.59014	YWLXLRUDGLRYDR-ZHPRIASZSA-N	InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1	5beta,20-epoxy-1,7beta,10beta,13alpha-tetrahydroxy-9-oxotax-11-ene-2alpha,4alpha-diyl 4-acetate 2-benzoate				cas	32981-86-5;	;kegg	C11700;	;formula	C29H36O10
chebi:58456		chebi:58597		1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-)		2,3-bis(alkanoyloxy)propyl (1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonatooxy)cyclohexyl phosphate	C11H14O19P3R2	a 1,2-diacyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)	O[C@@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O		chebi:62643	chebi:83191		formula	C11H14O19P3R2
chebi:68020				nigrasin I		CC(C)=CCc1c(oc2c(c(O)cc(O)c2c1=O)C(C)(C)C=C)-c1ccc(O)cc1O	HNGMUJGQCGQWFH-UHFFFAOYSA-N	422.47030	C25H26O6	InChI=1S/C25H26O6/c1-6-25(4,5)21-19(29)12-18(28)20-22(30)16(9-7-13(2)3)23(31-24(20)21)15-10-8-14(26)11-17(15)27/h6-8,10-12,26-29H,1,9H2,2-5H3	2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-methylbut-3-en-2-yl)-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one				reaxys	21444285;	;formula	C25H26O6;	;pmid	21401118
chebi:96738				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		509.621	InChI=1S/C23H35N5O6S/c1-17-12-28(18(2)15-29)23(30)6-5-11-27-13-19(24-25-27)16-34-22(17)14-26(3)35(31,32)21-9-7-20(33-4)8-10-21/h7-10,13,17-18,22,29H,5-6,11-12,14-16H2,1-4H3/t17-,18+,22+/m0/s1	AWVASGRLDZTAAI-NJNPRVFISA-N	C23H35N5O6S	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-8117;	;formula	C23H35N5O6S
chebi:74274				dextromoramide		dextromoramidum	392.53380	INUNXTSAACVKJS-OAQYLSRUSA-N	palphium	dextromoramide	(+)-2,2-diphenyl-3-methyl-4-morpholinobutyrylpyrrolidine	dextromoramida	C25H32N2O2	C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1	(+)-3-methyl-4-morpholino-2,2-diphenyl-1-(pyrrolidin-1-yl)butanone	InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/t21-/m1/s1	R 875	palfium	SKF-5137	SKF 5137	pyrrolamidolum	(3S)-3-methyl-4-(morpholin-4-yl)-2,2-diphenyl-1-(pyrrolidin-1-yl)butan-1-one				kegg	D07287;	;formula	C25H32N2O2;	;drugbank	DB01529;	;cas	357-56-2;	;patent	GB822055;	;pmid	7632606	8931067	89885	13757828	2295688	9584342;	;reaxys	96553
chebi:128337				4-[(3aS,4S,9bS)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		387.475	C24H25N3O2	C1CC(C1)C(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C5=CC=C(C=C5)C#N)N[C@@H]3CO	InChI=1S/C24H25N3O2/c25-13-15-4-6-16(7-5-15)18-8-9-21-20(12-18)23-19(22(14-28)26-21)10-11-27(23)24(29)17-2-1-3-17/h4-9,12,17,19,22-23,26,28H,1-3,10-11,14H2/t19-,22+,23-/m0/s1	KRXRVHFKFUXJQG-PMOQBDJRSA-N				lincs	LSM-39892;	;formula	C24H25N3O2
chebi:70300				Camphoratin A, (rel)-		488.65610	[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(=C)C(C)C(O)=O	rel-3alpha,7beta,11alpha-trihydroxy-11-oxo-4alpha-methylergosta-8,24(28)-dien-26-oic acid	C29H44O6	FNVQVQLJUASNQK-QTDSDZRTSA-N	InChI=1S/C29H44O6/c1-14(16(3)27(34)35)7-8-15(2)18-9-10-19-23-22(31)13-20-17(4)21(30)11-12-28(20,5)24(23)25(32)26(33)29(18,19)6/h15-22,26,30-31,33H,1,7-13H2,2-6H3,(H,34,35)/t15-,16?,17+,18-,19+,20+,21-,22+,26+,28+,29-/m1/s1		chebi:3098		pmid	21028898;	;formula	C29H44O6
chebi:10439				beta-pyrufuran		InChI=1S/C15H14O5/c1-17-12-10-8-6-4-5-7-9(8)20-13(10)15(19-3)11(16)14(12)18-2/h4-7,16H,1-3H3	C15H14O5	COc1c(O)c(OC)c2oc3ccccc3c2c1OC	XLCIGBDZQKRLPH-UHFFFAOYSA-N	274.269	beta-Pyrufuran				cas	88256-04-6;	;kegg	C08948;	;knapsack	C00002407;	;formula	C15H14O5
chebi:31369				Cefetamet pivoxil hydrochloride		InChI=1S/C20H25N5O7S2.ClH/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4;/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26);1H/b24-11-;/t12-,16-;/m1./s1	C20H25N5O7S2.HCl	XAAOHMIKXULDKJ-IZXJIOGHSA-N	Cefetamet pivoxil hydrochloride	548.036	Cl.CO\\N=C(/C(=O)N[C@H]1[C@H]2SCC(C)=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)c1csc(N)n1				cas	111696-23-2;	;kegg	C13089	D01629;	;formula	C20H25N5O7S2.HCl
chebi:122983				2-[(1S,3R,4aR,9aS)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		BVUMLAQBIXIYMI-BIJSTVTOSA-N	C21H28N2O6	404.458	C1CCC(CC1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)O	InChI=1S/C21H28N2O6/c24-11-18-20-16(9-14(28-18)10-19(25)26)15-8-13(6-7-17(15)29-20)23-21(27)22-12-4-2-1-3-5-12/h6-8,12,14,16,18,20,24H,1-5,9-11H2,(H,25,26)(H2,22,23,27)/t14-,16-,18+,20+/m1/s1				lincs	LSM-34426;	;formula	C21H28N2O6
chebi:117904				N-(cyclohexylmethyl)-6-phenyl-3-(2-pyridinyl)-1,2,4-triazin-5-amine		FTHAFMYRINDSEL-UHFFFAOYSA-N	C21H23N5	C1CCC(CC1)CNC2=C(N=NC(=N2)C3=CC=CC=N3)C4=CC=CC=C4	InChI=1S/C21H23N5/c1-3-9-16(10-4-1)15-23-21-19(17-11-5-2-6-12-17)25-26-20(24-21)18-13-7-8-14-22-18/h2,5-8,11-14,16H,1,3-4,9-10,15H2,(H,23,24,26)	345.442		chebi:32863		lincs	LSM-29353;	;formula	C21H23N5
chebi:62728				molybdopterin adenine dinucleotide		adenylated molybdopterin	MPT-AMP	5'-O-[{[{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine	724.55800	adenylyl-molybdopterin	[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)O2	C20H26N10O12P2S2	InChI=1S/C20H26N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32,45-46H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H4,22,27,28,29,33)/t5-,6-,7+,10-,11-,18-,19-/m1/s1	XJXFAXLUOKQPAQ-YPRLVJTJSA-N		chebi:37146		metacyc	CPD-8122;	;formula	C20H26N10O12P2S2;	;pmid	15504727	15632135
chebi:92699				6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(2-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine		C1CC1COC2=C(C=CC(=C2)C3=NN4C(=NN=C4SC3)C5=CC=CC=C5F)OC(F)F	C21H17F3N4O2S	InChI=1S/C21H17F3N4O2S/c22-15-4-2-1-3-14(15)19-25-26-21-28(19)27-16(11-31-21)13-7-8-17(30-20(23)24)18(9-13)29-10-12-5-6-12/h1-4,7-9,12,20H,5-6,10-11H2	IQKDOQFEISKLEY-UHFFFAOYSA-N	446.447				lincs	LSM-2880;	;formula	C21H17F3N4O2S
chebi:128296				1-[[(3S,9R,10S)-16-[[(4-fluoroanilino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C37H45F4N5O6/c1-23-20-46(24(2)22-47)34(48)31-19-30(43-35(49)42-28-14-10-27(38)11-15-28)16-17-32(31)52-25(3)7-5-6-18-51-33(23)21-45(4)36(50)44-29-12-8-26(9-13-29)37(39,40)41/h8-17,19,23-25,33,47H,5-7,18,20-22H2,1-4H3,(H,44,50)(H2,42,43,49)/t23-,24+,25-,33-/m0/s1	YOPXVAOAMXXDLX-QXXCKKGJSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F	731.778	C37H45F4N5O6		chebi:24995		lincs	LSM-39851;	;formula	C37H45F4N5O6
chebi:127826				(4-fluorophenyl)-[(1R)-1-(hydroxymethyl)-7-methoxy-1',9-dimethyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		C26H30FN3O3	PDOHSESDNKZOHO-QFIPXVFZSA-N	CN1CCC2(CC1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)C5=CC=C(C=C5)F	451.534	InChI=1S/C26H30FN3O3/c1-28-12-10-26(11-13-28)16-30(25(32)17-4-6-18(27)7-5-17)22(15-31)24-23(26)20-9-8-19(33-3)14-21(20)29(24)2/h4-9,14,22,31H,10-13,15-16H2,1-3H3/t22-/m0/s1				lincs	LSM-39382;	;formula	C26H30FN3O3
chebi:80384				3-[6-(Carboxymethylene)cyclohexa-2,4-dien-1-ylidene]-2-oxopropanate		220.17820	InChI=1S/C11H8O5/c12-9(11(15)16)5-7-3-1-2-4-8(7)6-10(13)14/h1-6H,(H,13,14)(H,15,16)/b7-5+,8-6-	BAPSHYICOLNVCF-YMBWGVAGSA-N	C11H8O5	OC(=O)\\C=c1ccccc\\1=C/C(=O)C(O)=O				kegg	C16214;	;formula	C11H8O5
chebi:120506				2-phenylacetic acid [2-[4-[(4-ethoxyanilino)-oxomethyl]anilino]-2-oxoethyl] ester		YQPCMSBXQXXFQW-UHFFFAOYSA-N	C25H24N2O5	InChI=1S/C25H24N2O5/c1-2-31-22-14-12-21(13-15-22)27-25(30)19-8-10-20(11-9-19)26-23(28)17-32-24(29)16-18-6-4-3-5-7-18/h3-15H,2,16-17H2,1H3,(H,26,28)(H,27,30)	CCOC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NC(=O)COC(=O)CC3=CC=CC=C3	432.469		chebi:22702		lincs	LSM-31949;	;formula	C25H24N2O5
chebi:100593				2-[(2R,5R,6R)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetic acid methyl ester		C15H20FNO6S	361.387	InChI=1S/C15H20FNO6S/c1-22-15(19)8-10-6-7-12(13(9-18)23-10)17-24(20,21)14-5-3-2-4-11(14)16/h2-5,10,12-13,17-18H,6-9H2,1H3/t10-,12-,13+/m1/s1	OBZPPVVKYJWSJI-RTXFEEFZSA-N	COC(=O)C[C@H]1CC[C@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2F				lincs	LSM-11967;	;formula	C15H20FNO6S
chebi:121198				3-amino-2-(4-methoxyphenyl)-7-nitro-1-oxo-4-isoquinolinecarbonitrile		SRFPVHYAPYBZLI-UHFFFAOYSA-N	336.302	InChI=1S/C17H12N4O4/c1-25-12-5-2-10(3-6-12)20-16(19)15(9-18)13-7-4-11(21(23)24)8-14(13)17(20)22/h2-8H,19H2,1H3	C17H12N4O4	COC1=CC=C(C=C1)N2C(=C(C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C#N)N				lincs	LSM-32641;	;formula	C17H12N4O4
chebi:92467				N,N-dimethyl-4-[[6-(3-pyridinyl)-3,4-dihydro-2H-pyridin-5-ylidene]methyl]aniline		InChI=1S/C19H21N3/c1-22(2)18-9-7-15(8-10-18)13-16-5-4-12-21-19(16)17-6-3-11-20-14-17/h3,6-11,13-14H,4-5,12H2,1-2H3	291.391	C19H21N3	KHUUTHZSRXABAC-UHFFFAOYSA-N	CN(C)C1=CC=C(C=C1)C=C2CCCN=C2C3=CN=CC=C3		chebi:23665		lincs	LSM-2583;	;formula	C19H21N3
chebi:121215				1-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[4,3-a]quinoline		297.715	DPRMBTOOTZWEFW-UHFFFAOYSA-N	C1=CC=C2C(=C1)C=CC3=NN=C(N32)C4=C(C=CC=C4Cl)F	InChI=1S/C16H9ClFN3/c17-11-5-3-6-12(18)15(11)16-20-19-14-9-8-10-4-1-2-7-13(10)21(14)16/h1-9H	C16H9ClFN3				lincs	LSM-32658;	;formula	C16H9ClFN3
chebi:83000				octylsulfamate		OGEUVWJPDIDHBN-UHFFFAOYSA-M	CCCCCCCCNS([O-])(=O)=O	208.29900	InChI=1S/C8H19NO3S/c1-2-3-4-5-6-7-8-9-13(10,11)12/h9H,2-8H2,1H3,(H,10,11,12)/p-1	C8H18NO3S	octylsulfamate		chebi:61660		pmid	18175994;	;formula	C8H18NO3S;	;reaxys	6582419
chebi:107296				2-[(5-anilino-1,3,4-thiadiazol-2-yl)thio]-N-[3-(1-piperidinylsulfonyl)phenyl]acetamide		C21H23N5O3S3	InChI=1S/C21H23N5O3S3/c27-19(15-30-21-25-24-20(31-21)23-16-8-3-1-4-9-16)22-17-10-7-11-18(14-17)32(28,29)26-12-5-2-6-13-26/h1,3-4,7-11,14H,2,5-6,12-13,15H2,(H,22,27)(H,23,24)	C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)CSC3=NN=C(S3)NC4=CC=CC=C4	KSCKUBANALFATR-UHFFFAOYSA-N	489.638		chebi:35358		lincs	LSM-18650;	;formula	C21H23N5O3S3
chebi:77861				cincreasin		InChI=1S/C7H4BrNO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)	6-bromo-3H-benzoxazol-2-one	DDNKJFBQMQOIKI-UHFFFAOYSA-N	6-bromobenzoxazolinone	6-bromo-2(3H)-benzoxazolone	6-Bromo-2-benzoxazolinone	214.01600	6-Bromo-3H-benzooxazol-2-one	6-bromo-1,3-benzoxazol-2(3H)-one	C7H4BrNO2	Brc1ccc2[nH]c(=O)oc2c1				beilstein	135506;	;cas	19932-85-5;	;reaxys	135506;	;formula	C7H4BrNO2;	;pmid	15936280
chebi:132065				(12S)-hydroperoxy-(14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoate		(12S)-hydroperoxy-(14S,15R)-epoxy-(5Z,8Z,10E)-eicosatrienoate	InChI=1S/C20H32O5/c1-2-3-10-14-18-19(24-18)16-17(25-23)13-11-8-6-4-5-7-9-12-15-20(21)22/h5-8,11,13,17-19,23H,2-4,9-10,12,14-16H2,1H3,(H,21,22)/p-1/b7-5-,8-6-,13-11+/t17-,18-,19+/m1/s1	351.458	(5Z,8Z,10E,12S)-12-hydroperoxy-13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,8,10-trienoate	FRAUAYJDJWCREF-FEXRMQIKSA-M	C20H31O5	(12S)-hydroperoxy-(14S,15R)-EET(1-)	C(CCC([O-])=O)/C=C\\C/C=C\\C=C\\[C@H](C[C@H]1[C@@H](CCCCC)O1)OO		chebi:76567	chebi:64012	chebi:131865	chebi:133652	chebi:57560		pmid	25293588;	;formula	C20H31O5
chebi:130841				1-[(1R)-1-(hydroxymethyl)-7-methoxy-2-[(3-methoxyphenyl)methyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone		C26H31N3O5	InChI=1S/C26H31N3O5/c1-32-13-23(31)29-15-26(16-29)14-28(11-17-5-4-6-18(9-17)33-2)22(12-30)25-24(26)20-8-7-19(34-3)10-21(20)27-25/h4-10,22,27,30H,11-16H2,1-3H3/t22-/m0/s1	465.542	COCC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC(=CC=C5)OC	TXIQMGIIUMEPQG-QFIPXVFZSA-N				lincs	LSM-42390;	;formula	C26H31N3O5
chebi:112932				N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-quinolinecarboxamide		C19H19N3O3S	CC1=C(C=C(C=C1)S(=O)(=O)N(C)C)NC(=O)C2=NC3=CC=CC=C3C=C2	369.439	InChI=1S/C19H19N3O3S/c1-13-8-10-15(26(24,25)22(2)3)12-18(13)21-19(23)17-11-9-14-6-4-5-7-16(14)20-17/h4-12H,1-3H3,(H,21,23)	UBTSHEROONDURQ-UHFFFAOYSA-N				lincs	LSM-24342;	;formula	C19H19N3O3S
chebi:6777				Mesembrenone		InChI=1S/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-7,10,16H,8-9,11H2,1-3H3/t16-,17-/m0/s1	HDNHBCSWFYFPAN-IRXDYDNUSA-N	COc1ccc(cc1OC)[C@]12CCN(C)[C@H]1CC(=O)C=C2	C17H21NO3	287.354	Mesembrenone				cas	80287-15-6;	;kegg	C09223;	;knapsack	C00001748;	;formula	C17H21NO3
chebi:68077				3-(hydroxymethyl)-6-[4-(3-methylbut-2-enyloxy)benzyl]piperazine-2,5-dione		CC(C)=CCOc1ccc(CC2NC(=O)C(CO)NC2=O)cc1	318.36760	InChI=1S/C17H22N2O4/c1-11(2)7-8-23-13-5-3-12(4-6-13)9-14-16(21)19-15(10-20)17(22)18-14/h3-7,14-15,20H,8-10H2,1-2H3,(H,18,22)(H,19,21)	3-(hydroxymethyl)-6-{4-[(3-methylbut-2-en-1-yl)oxy]benzyl}piperazine-2,5-dione	C17H22N2O4	KRLKPTMEUFJHKD-UHFFFAOYSA-N		chebi:35618	chebi:15734	chebi:3992		pmid	21381678;	;formula	C17H22N2O4;	;reaxys	21559824
chebi:20118				3-methyl-L-lanthionine		(2S,3S,6R)-2,6-diamino-3-methyl-4-thiaheptanedioic acid	(2S-[2R*,3R*(S*)])-2-amino-3-[(2-amino-2-carboxyethyl)thio]butanoic acid	(2S,3S,2'R)-2-amino-3-[(2-amino-2-carboxyethyl)thio]butanoic acid	3-methyl-L-lanthionine		chebi:83822		formula	
chebi:77391				trimyristin		Myristic triglyceride	1,2,3-tritetradecanoylglycerol	trimyristoylglycerol	Glyceryl tritetradecanoate	TAG(14:0/14:0/14:0)	Myristin	Glyceryl trimyristate	InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3	1,2,3-Propanetriol tritetradecanoate	Tetradecanoic acid, 1,2,3-propanetriyl ester	Tracylglycerol(14:0/14:0/14:0)	TAG(42:0)	1,2,3-trimyristoylglycerol	CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC	TG 14:0/14:0/14:0	TG(14:0/14:0/14:0)	TG(42:0)	C45H86O6	tritetradecanoylglycerol	propane-1,2,3-triyl tritetradecanoate	Tracylglycerol(42:0)	Myristic acid triglyceride	723.16070	DUXYWXYOBMKGIN-UHFFFAOYSA-N	Glycerol trimyristate		chebi:17855	chebi:87691		hmdb	HMDB42061;	;formula	C45H86O6;	;lipid_maps_instance	LMGL03012616;	;cas	555-45-3;	;pmid	22864237;	;reaxys	1718242
chebi:65361				acacetin-7-O-beta-D-galactopyranoside		NLZCOTZRUWYPTP-WHCFWRGISA-N	446.40410	C22H22O10	7-(beta-D-galactopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one	5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-galactopyranoside	InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19+,20+,21-,22-/m1/s1	COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2o1	5,7-dihydroxy-4'-methoxyflavone-7-O-beta-D-galactopyranoside		chebi:28034	chebi:25401		reaxys	1359476;	;formula	C22H22O10;	;pmid	9781305	8158164	22226544
chebi:131870				hydroxy monounsaturated fatty acid anion		hydroxy MUFA anions	hydroxy monounsaturated fatty acid anions		chebi:59835	chebi:82680		formula	
chebi:97989				N-[(2S,4aS,12aS)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide		InChI=1S/C24H25F2N3O5/c1-27-22(30)11-17-4-5-19-21(34-17)12-33-20-6-3-16(10-18(20)24(32)29(19)2)28-23(31)13-7-14(25)9-15(26)8-13/h3,6-10,17,19,21H,4-5,11-12H2,1-2H3,(H,27,30)(H,28,31)/t17-,19-,21+/m0/s1	RQAOUBOGQGVTCU-HFSMHLIXSA-N	C24H25F2N3O5	CNC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=CC(=CC(=C4)F)F)C(=O)N2C	473.470				lincs	LSM-9368;	;formula	C24H25F2N3O5
chebi:117552				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		442.430	InChI=1S/C21H25F3N2O5/c22-21(23,24)10-25-18(28)8-13-7-15-14-6-12(26-19(29)5-11-1-2-11)3-4-16(14)31-20(15)17(9-27)30-13/h3-4,6,11,13,15,17,20,27H,1-2,5,7-10H2,(H,25,28)(H,26,29)/t13-,15+,17+,20-/m1/s1	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC(F)(F)F	C21H25F3N2O5	PIWWRJKYNWMMLJ-GKTLAZJLSA-N				lincs	LSM-29001;	;formula	C21H25F3N2O5
chebi:132697				beta-colubrine		364.438	2-methoxystrychnine	C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC(=CC6)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]	2-methoxystrychnidin-10-one	InChI=1S/C22H24N2O3/c1-26-13-2-3-16-15(8-13)22-5-6-23-11-12-4-7-27-17-10-19(25)24(16)21(22)20(17)14(12)9-18(22)23/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3/t14-,17-,18-,20-,21-,22+/m0/s1	C22H24N2O3	ZTHVHELPCLGXHF-JPPAUQSISA-N		chebi:35618		cas	509-36-4;	;knapsack	C00025155;	;pmid	19235686	7912074;	;formula	C22H24N2O3;	;reaxys	58916
chebi:105625				3-methyl-7-(2-phenylethyl)-8-(propylamino)purine-2,6-dione		InChI=1S/C17H21N5O2/c1-3-10-18-16-19-14-13(15(23)20-17(24)21(14)2)22(16)11-9-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,18,19)(H,20,23,24)	VIWQZLATRNHBGF-UHFFFAOYSA-N	327.382	CCCNC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C	C17H21N5O2				lincs	LSM-16988;	;formula	C17H21N5O2
chebi:75965				1-(beta-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine		KYIWQDXUFOGPKU-PBEGBASASA-N	800.20020	1-(D-galactosyl)-N-(2R)-2-hydroxy-docosanoylsphingosine	InChI=1S/C46H89NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(50)45(54)47-38(37-55-46-44(53)43(52)42(51)41(36-48)56-46)39(49)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h32,34,38-44,46,48-53H,3-31,33,35-37H2,1-2H3,(H,47,54)/b34-32+/t38-,39+,40+,41+,42-,43-,44+,46+/m0/s1	(2R)-N-[(2S,3R,4E)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]-2-hydroxydocosanamide	CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	C46H89NO9		chebi:18390		formula	C46H89NO9
chebi:124166				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	InChI=1S/C31H39F3N4O5/c1-19-16-38(20(2)18-39)29(41)25-15-24(35-28(40)21-7-5-4-6-8-21)13-14-26(25)43-27(19)17-37(3)30(42)36-23-11-9-22(10-12-23)31(32,33)34/h9-15,19-21,27,39H,4-8,16-18H2,1-3H3,(H,35,40)(H,36,42)/t19-,20-,27-/m1/s1	AZWNSNCWAAAZSD-SEXOINJZSA-N	604.662	C31H39F3N4O5				lincs	LSM-35608;	;formula	C31H39F3N4O5
chebi:127552				(1S)-1'-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		CCCNC(=O)N1CC2(CCN(CC2)S(=O)(=O)C3=CC=CC=C3)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C	540.676	C28H36N4O5S	InChI=1S/C28H36N4O5S/c1-4-14-29-27(34)32-19-28(12-15-31(16-13-28)38(35,36)21-8-6-5-7-9-21)25-22-11-10-20(37-3)17-23(22)30(2)26(25)24(32)18-33/h5-11,17,24,33H,4,12-16,18-19H2,1-3H3,(H,29,34)/t24-/m1/s1	MKPFNOFVGQTMAY-XMMPIXPASA-N				lincs	LSM-39109;	;formula	C28H36N4O5S
chebi:31540				Eperisone hydrochloride		Eperisone hydrochloride	C17H25NO.HCl				cas	56839-43-1;	;kegg	D01671;	;formula	C17H25NO.HCl
chebi:131574				3'-L-threonyl-AMP		NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)[C@H](O)C)[C@H]3O	InChI=1S/C14H21N6O9P/c1-5(21)7(15)14(23)29-10-6(2-27-30(24,25)26)28-13(9(10)22)20-4-19-8-11(16)17-3-18-12(8)20/h3-7,9-10,13,21-22H,2,15H2,1H3,(H2,16,17,18)(H2,24,25,26)/t5-,6-,7+,9-,10-,13-/m1/s1	3'-threonyl-AMP	3'-O-L-threonyladenosine 5'-(dihydrogen phosphate)	C14H21N6O9P	448.326	3'-O-L-threonyladenosine 5'-monophosphate	UUAUQKBMLJDINM-DWVDDHQFSA-N	3'-O-threonyl-AMP	3'-O-L-threonyl-AMP		chebi:46874	chebi:37096		reaxys	69414;	;formula	C14H21N6O9P
chebi:70351				Bussealin D		JUBOCNOOUXAKKN-UHFFFAOYSA-N	348.39030	InChI=1S/C19H24O6/c1-22-14-9-8-12(18(20)19(14)21)6-5-7-13-10-16(24-3)17(25-4)11-15(13)23-2/h8-11,20-21H,5-7H2,1-4H3	3-methoxy-6-(3-(2,4,5-trimethoxyphenyl)propyl)benzene-1,2-diol	COc1ccc(CCCc2cc(OC)c(OC)cc2OC)c(O)c1O	C19H24O6				pmid	20942441;	;formula	C19H24O6
chebi:122338				2-[(2R,3S,6S)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		HAYHGVRNUREYAI-IKGGRYGDSA-N	382.498	C19H34N4O4	CN(C)CC(=O)N[C@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NCCN2CCCCC2	InChI=1S/C19H34N4O4/c1-22(2)13-19(26)21-16-7-6-15(27-17(16)14-24)12-18(25)20-8-11-23-9-4-3-5-10-23/h6-7,15-17,24H,3-5,8-14H2,1-2H3,(H,20,25)(H,21,26)/t15-,16+,17+/m1/s1		chebi:22475		lincs	LSM-33781;	;formula	C19H34N4O4
chebi:84429				1-heptadecanoyl-2-stearoyl-sn-glycero-3-phosphate(2-)		(2R)-3-(heptadecanoyloxy)-2-(octadecanoyloxy)propyl phosphate	688.95630	InChI=1S/C38H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H2,41,42,43)/p-2/t36-/m1/s1	C38H73O8P	PA(17:0/18:0)(2-)	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP([O-])([O-])=O	1-heptadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate	VEIHRUNGGHIRIO-PSXMRANNSA-L		chebi:58608		formula	C38H73O8P
chebi:95152				3-(methanesulfonamido)benzoic acid [1-[4-(4-morpholinyl)anilino]-1-oxopropan-2-yl] ester		C21H25N3O6S	CC(C(=O)NC1=CC=C(C=C1)N2CCOCC2)OC(=O)C3=CC(=CC=C3)NS(=O)(=O)C	InChI=1S/C21H25N3O6S/c1-15(30-21(26)16-4-3-5-18(14-16)23-31(2,27)28)20(25)22-17-6-8-19(9-7-17)24-10-12-29-13-11-24/h3-9,14-15,23H,10-13H2,1-2H3,(H,22,25)	447.507	UWRANEOUFWFWAI-UHFFFAOYSA-N				lincs	LSM-6425;	;formula	C21H25N3O6S
chebi:106705				(5S,6S,9R)-14-[(4-chlorophenyl)sulfonylamino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		581.126	InChI=1S/C27H37ClN4O6S/c1-17(2)29-27(34)32-14-18(3)25(37-6)15-31(5)26(33)23-12-9-21(13-24(23)38-16-19(32)4)30-39(35,36)22-10-7-20(28)8-11-22/h7-13,17-19,25,30H,14-16H2,1-6H3,(H,29,34)/t18-,19+,25+/m0/s1	JVEUQFVGQSVVLY-OSWQYVSFSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	C27H37ClN4O6S		chebi:24995		lincs	LSM-18063;	;formula	C27H37ClN4O6S
chebi:43456				N-(2-aminoethyl)isoquinoline-5-sulfonamide		251.30594	InChI=1S/C11H13N3O2S/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2	DCVZSHVZGVWQKV-UHFFFAOYSA-N	N-(2-aminoethyl)isoquinoline-5-sulfonamide	C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN	C11H13N3O2S				pdbechem	IQU;	;lincs	LSM-3575;	;formula	C11H13N3O2S
chebi:125526				LSM-37036		C19H23NSi	C[C@]12C3=CC=CC=C3C[C@H](N1)C4=C2C=C(C=C4)[Si](C)(C)C	InChI=1S/C19H23NSi/c1-19-16-8-6-5-7-13(16)11-18(20-19)15-10-9-14(12-17(15)19)21(2,3)4/h5-10,12,18,20H,11H2,1-4H3/t18-,19+/m0/s1	293.479	BLHSKYSSIQJRPI-RBUKOAKNSA-N				lincs	LSM-37036;	;formula	C19H23NSi
chebi:26709				sodium hydrogensulfite		Natriumbisulfit	HNaO3S	[Na+].OS([O-])=O	DWAQJAXMDSEUJJ-UHFFFAOYSA-M	Natriumhydrogensulfit	sodium bisulphite	primaeres Natriumsulfit	104.06191	NaHSO3	InChI=1S/Na.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;/p-1	sodium hydrogensulfite	sodium hydrogen sulfite	sodium bisulfite	saures Natriumsulfit				cas	7631-90-5;	;gmelin	22395;	;formula	HNaO3S
chebi:126270				(4S,7S)-4,7-bis(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		InChI=1S/C23H26N4O2/c28-23-20(13-18-7-3-1-4-8-18)11-12-27-15-22(25-26-27)17-29-16-21(24-23)14-19-9-5-2-6-10-19/h1-10,15,20-21H,11-14,16-17H2,(H,24,28)/t20-,21+/m1/s1	YTMMXCOCLAUKDR-RTWAWAEBSA-N	C1CN2C=C(COC[C@@H](NC(=O)[C@H]1CC3=CC=CC=C3)CC4=CC=CC=C4)N=N2	390.479	C23H26N4O2		chebi:24995		lincs	LSM-37836;	;formula	C23H26N4O2
chebi:48380				3-O-ethylentacapone		CCOc1cc(cc(c1O)[N+]([O-])=O)\\C=C(/C#N)C(=O)N(CC)CC	N,N-diethyl-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)acrylamide	FGJZUPPLPIHQSE-KPKJPENVSA-N	(2E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide	333.33928	InChI=1S/C16H19N3O5/c1-4-18(5-2)16(21)12(10-17)7-11-8-13(19(22)23)15(20)14(9-11)24-6-3/h7-9,20H,4-6H2,1-3H3/b12-7+	C16H19N3O5		chebi:86421	chebi:18379	chebi:35618	chebi:29347		patent	WO2005063693;	;reaxys	14426074;	;formula	C16H19N3O5
chebi:21345				L-isoleucinamide		CC[C@H](C)[C@H](N)C(N)=O	L-isoleucine amide	130.18820	C6H14N2O	L-isoleucinamide	isoleucinamide	JDAMFKGXSUOWBV-WHFBIAKZSA-N	InChI=1S/C6H14N2O/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t4-,5-/m0/s1	(2S,3S)-2-amino-3-methylpentanamide		chebi:22475		cas	14445-54-6;	;pmid	2034821;	;formula	C6H14N2O;	;reaxys	1721788
chebi:129114				(1R,2aR,8bR)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		341.380	UMCOQTBLKYTTJM-OKZBNKHCSA-N	CN1C[C@H]2[C@H]([C@@H](N2C(=O)NC3=CC(=CC=C3)F)CO)C4=CC=CC=C41	InChI=1S/C19H20FN3O2/c1-22-10-16-18(14-7-2-3-8-15(14)22)17(11-24)23(16)19(25)21-13-6-4-5-12(20)9-13/h2-9,16-18,24H,10-11H2,1H3,(H,21,25)/t16-,17-,18+/m0/s1	C19H20FN3O2				lincs	LSM-40665;	;formula	C19H20FN3O2
chebi:76260				1-chloropropan-2-ol		1-chloro-2-propanol	3-chloropropan-2-ol	InChI=1S/C3H7ClO/c1-3(5)2-4/h3,5H,2H2,1H3	chloroisopropyl alcohol	94.54000	1-chloropropan-2-ol	CC(O)CCl	3-chloro-2-propanol	YYTSGNJTASLUOY-UHFFFAOYSA-N	C3H7ClO	chloroisopropanol		chebi:35681		pmid	931085	9114330	3142098	12571686;	;formula	C3H7ClO;	;reaxys	773653
chebi:6590				Lycoctonine		YOTUXHIWBVZAJQ-YAEAOFIFSA-N	C25H41NO7	InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1	CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14	467.597	Lycoctonine				cas	26000-17-9;	;kegg	C08697;	;knapsack	C00001653;	;formula	C25H41NO7
chebi:85641				(9E)-12-hydroxyoctadec-9-enoic acid		WBHHMMIMDMUBKC-FMIVXFBMSA-N	CCCCCCC(O)C\\C=C\\CCCCCCCC(O)=O	C18H34O3	(9E)-12-hydroxyoctadec-9-enoic acid	12-hydroxyelaidic acid	298.46080	InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+		chebi:15904	chebi:24654	chebi:131869		reaxys	1912866;	;formula	C18H34O3
chebi:73008		chebi:74910		1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine zwitterion		1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine	1-hexadecanoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion	1-palmitoyl-2-linoleoyl-GPE	InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b13-11-,18-17-/t37-/m1/s1	[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	GPE(16:0/18:2)	1-palmitoyl-2-linoleoyl-GPE (16:0/18:2)	715.98050	1-C16:0-2-C18:2(omega-6)-phosphatidylethanolamine zwitterion	2-azaniumylethyl (2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphate	C39H74NO8P	HBZNVZIRJWODIB-NHCUFCNUSA-N	1-hexadecanoyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphoethanolamine zwitterion	PE(16:0/18:2(9Z,12Z))	GPE(16:0/18:2(9Z,12Z))	1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion		chebi:71721		metacyc	CPD-8284;	;formula	C39H74NO8P
chebi:55530				(R)-3-(5-benzyloxyindol-3-yl)lactic acid		311.33190	InChI=1S/C18H17NO4/c20-17(18(21)22)8-13-10-19-16-7-6-14(9-15(13)16)23-11-12-4-2-1-3-5-12/h1-7,9-10,17,19-20H,8,11H2,(H,21,22)/t17-/m1/s1	(2R)-3-[5-(benzyloxy)-1H-indol-3-yl]-2-hydroxypropanoic acid	C18H17NO4	O[C@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(O)=O	WUWWQOPSMGVQAG-QGZVFWFLSA-N		chebi:17893		formula	C18H17NO4
chebi:33040				pentafluoro(oxo)chromate(2-)		[CrF5O](2-)	162.98752	RHFNYHRGSFPVLN-UHFFFAOYSA-I	F[Cr--](F)(F)(F)(F)=O	pentafluorooxochromate(2-)	CrF5O	pentafluoridooxidochromate(V)	InChI=1S/Cr.5FH.O/h;5*1H;/q+3;;;;;;/p-5	pentafluoridooxidochromate(2-)				gmelin	1342791;	;molbase	415;	;formula	CrF5O
chebi:128368				N-[(2R,3R)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO	InChI=1S/C27H33FN4O5/c1-16-13-32(17(2)15-33)26(35)22-12-21(29-25(34)18-4-5-18)10-11-23(22)37-24(16)14-31(3)27(36)30-20-8-6-19(28)7-9-20/h6-12,16-18,24,33H,4-5,13-15H2,1-3H3,(H,29,34)(H,30,36)/t16-,17+,24+/m1/s1	C27H33FN4O5	OTRZZVMKCVISTM-KCYKTTMJSA-N	512.574				lincs	LSM-39923;	;formula	C27H33FN4O5
chebi:31476				Dibenzepin hydrochloride		Dibenzepin hydrochloride	C18H21N3O.HCl				cas	315-80-0;	;kegg	D01314;	;formula	C18H21N3O.HCl
chebi:71318				alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		DHSSAIOZRSESKJ-CTHSYQKNSA-N	GlcNAcalpha1-4Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O	1317.20720	GlcNAca1-4Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb	InChI=1S/C50H84N4O36/c1-12(62)51-23-31(70)38(19(8-58)78-44(23)77)87-49-36(75)42(28(67)17(6-56)80-49)89-47-26(54-15(4)65)33(72)40(21(10-60)83-47)88-50-37(76)43(29(68)18(7-57)81-50)90-46-25(53-14(3)64)32(71)39(20(9-59)82-46)86-48-35(74)34(73)41(22(11-61)84-48)85-45-24(52-13(2)63)30(69)27(66)16(5-55)79-45/h16-50,55-61,66-77H,5-11H2,1-4H3,(H,51,62)(H,52,63)(H,53,64)(H,54,65)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44-,45-,46+,47+,48+,49+,50+/m1/s1	N-acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc	C50H84N4O36				pmid	19443021	25568069;	;formula	C50H84N4O36
chebi:7091				N-(5-phospho-beta-D-ribosyl)anthranilic acid		NPRAT	N-(5'-Phosphoribosyl)anthranilate	N-(5-Phosphoribosyl)anthranilic acid	N-(2-carboxyphenyl)-beta-D-ribofuranosylamine 5-(dihydrogen phosphate)	O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C(O)=O)O[C@@H]1COP(O)(O)=O	C12H16NO9P	PMFMJXPRNJUYMB-GWOFURMSSA-N	InChI=1S/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/t8-,9-,10-,11-/m1/s1	349.23054				cas	4220-99-9;	;kegg	C04302;	;knapsack	C00007384;	;formula	C12H16NO9P
chebi:95500				N-[[(4S,5R)-8-(2-cyclopropylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzamide		514.611	InChI=1S/C27H31FN2O5S/c1-18-15-30(19(2)17-31)36(33,34)26-12-11-21(10-9-20-7-8-20)13-24(26)35-25(18)16-29(3)27(32)22-5-4-6-23(28)14-22/h4-6,11-14,18-20,25,31H,7-8,15-17H2,1-3H3/t18-,19+,25-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CC3)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@H](C)CO	C27H31FN2O5S	VIOYSSVCFLGZJY-CEYNDMKZSA-N				lincs	LSM-6879;	;formula	C27H31FN2O5S
chebi:10542				delta7,24-Cholestadien-3beta-ol		384.639	InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-21,23-25,28H,6,8-9,11-17H2,1-5H3/t19-,20?,21+,23-,24+,25+,26+,27-/m1/s1	C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C27H44O	delta7,24-Cholestadien-3beta-ol	PKEPPDGGTSZLBL-WIMCOPAWSA-N				kegg	C05104;	;knapsack	C00023748;	;formula	C27H44O
chebi:115031				5-(2-furanylmethylidene)-2-methyl-4-oxo-1-phenyl-3-pyrrolecarboxylic acid methyl ester		InChI=1S/C18H15NO4/c1-12-16(18(21)22-2)17(20)15(11-14-9-6-10-23-14)19(12)13-7-4-3-5-8-13/h3-11H,1-2H3	CC1=C(C(=O)C(=CC2=CC=CO2)N1C3=CC=CC=C3)C(=O)OC	C18H15NO4	XKSZXIXQQVPLER-UHFFFAOYSA-N	309.317		chebi:23763		lincs	LSM-26493;	;formula	C18H15NO4
chebi:131089				(1R,5S)-7-[4-(3-methoxyphenyl)phenyl]-6-(3-pyridinylmethyl)-3,6-diazabicyclo[3.1.1]heptane		COC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4CC5=CN=CC=C5	KMOOTCYORQCHDG-VSGJHWFKSA-N	371.476	C24H25N3O	InChI=1S/C24H25N3O/c1-28-21-6-2-5-20(12-21)18-7-9-19(10-8-18)24-22-14-26-15-23(24)27(22)16-17-4-3-11-25-13-17/h2-13,22-24,26H,14-16H2,1H3/t22-,23+,24?				lincs	LSM-42637;	;formula	C24H25N3O
chebi:7303				N-Methyl morphinan		N-Methyl morphinan	IHBSVVZENGBQDY-BBWFWOEESA-N	CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccccc31	C17H23N	241.372	17-Methylmorphinan	InChI=1S/C17H23N/c1-18-11-10-17-9-5-4-8-15(17)16(18)12-13-6-2-3-7-14(13)17/h2-3,6-7,15-16H,4-5,8-12H2,1H3/t15-,16+,17-/m0/s1				cas	3882-38-0;	;kegg	C11788;	;formula	C17H23N
chebi:91660				2-(3,4-dichlorophenyl)-1-[2-(1-pyrrolidinylmethyl)-1-piperidinyl]ethanone		C18H24Cl2N2O	GHCCBWMZKJQGLS-UHFFFAOYSA-N	355.303	InChI=1S/C18H24Cl2N2O/c19-16-7-6-14(11-17(16)20)12-18(23)22-10-2-1-5-15(22)13-21-8-3-4-9-21/h6-7,11,15H,1-5,8-10,12-13H2	C1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl		chebi:22160		lincs	LSM-1496;	;formula	C18H24Cl2N2O
chebi:82429				Cinnamyl anthranilate		Nc1ccccc1C(=O)OC\\C=C\\c1ccccc1	InChI=1S/C16H15NO2/c17-15-11-5-4-10-14(15)16(18)19-12-6-9-13-7-2-1-3-8-13/h1-11H,12,17H2/b9-6+	GABQNAFEZZDSCM-RMKNXTFCSA-N	C16H15NO2	253.29580		chebi:36054		cas	87-29-6;	;kegg	C19374;	;formula	C16H15NO2
chebi:1624				3-Oxo-5beta-steroid		VMNRNUNYBVFVQI-OCUVBNDUSA-N	274.442	InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,15-17H,3-12H2,1-2H3/t13-,15?,16?,17?,18?,19?/m1/s1	CC12CCCC1C1CC[C@@H]3CC(=O)CCC3(C)C1CC2	3-Oxo-5beta-steroid	C19H30O				kegg	C02797;	;formula	C19H30O
chebi:103154				N-[(2R,3S,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyridinecarboxamide		UVJMALWFIRFJAR-AOIWGVFYSA-N	417.407	C21H21F2N3O4	C1=CC=NC(=C1)C(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=CC(=C3)F)F	InChI=1S/C21H21F2N3O4/c22-14-7-13(8-15(23)9-14)11-25-20(28)10-16-4-5-17(19(12-27)30-16)26-21(29)18-3-1-2-6-24-18/h1-9,16-17,19,27H,10-12H2,(H,25,28)(H,26,29)/t16-,17+,19+/m1/s1		chebi:25529		lincs	LSM-14499;	;formula	C21H21F2N3O4
chebi:95555				N-[[(4R,5R)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		InChI=1S/C30H32FN3O5S/c1-21-18-34(22(2)20-35)40(37,38)29-11-9-23(8-10-25-6-4-5-7-26(25)31)16-27(29)39-28(21)19-33(3)30(36)17-24-12-14-32-15-13-24/h4-7,9,11-16,21-22,28,35H,17-20H2,1-3H3/t21-,22+,28+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@@H](C)CO	C30H32FN3O5S	FRFGYBSWUNYCIP-WENCSYSZSA-N	565.658				lincs	LSM-6934;	;formula	C30H32FN3O5S
chebi:75285				(S)-2-(4-chloro-2-methylphenoxy)propanoate		InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1/t7-/m0/s1	C10H10ClO3	C[C@H](Oc1ccc(Cl)cc1C)C([O-])=O	213.63800	(2S)-2-(4-chloro-2-methylphenoxy)propanoate	(2S)-2-(4-chloro-2-methylphenoxy)propionate	(S)-2-(4-chloro-2-methylphenoxy)propanoate	WNTGYJSOUMFZEP-ZETCQYMHSA-M		chebi:35757		pmid	12501996	16820480	16731970;	;formula	C10H10ClO3
chebi:8431				Procaine hydrochloride		HCBIBCJNVBAKAB-UHFFFAOYSA-N	Novocain (TN)	Procaine hydrochloride	Cl.CCN(CC)CCOC(=O)c1ccc(N)cc1	C13H20N2O2.HCl	InChI=1S/C13H20N2O2.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3;1H				cas	51-05-8;	;kegg	C07894	D00740;	;formula	C13H20N2O2.HCl
chebi:15765		chebi:49933	chebi:11693	chebi:41871	chebi:13098	chebi:1377	chebi:19825	chebi:75987		L-dopa		Dopar	InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1	(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid	beta-(3,4-dihydroxyphenyl)-L-alanine	3,4-Dihydroxy-L-phenylalanine	L-DOPA	Dihydroxy-L-phenylalanine	L-dopa	3-Hydroxy-L-tyrosine	(-)-dopa	L-beta-(3,4-Dihydroxyphenyl)alanine	(-)-3-(3,4-dihydroxyphenyl)-L-alanine	3,4-DIHYDROXYPHENYLALANINE	197.18798	WTDRDQBEARUVNC-LURJTMIESA-N	N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O	C9H11NO4	beta-(3,4-dihydroxyphenyl)alanine	L-Dopa	levodopum	levodopa		chebi:49168	chebi:83822		wikipedia	L-DOPA	Levodopa;	;lincs	LSM-5481;	;kegg	D00059	C00355;	;formula	C9H11NO4;	;cas	59-92-7;	;metacyc	L-DIHYDROXY-PHENYLALANINE;	;knapsack	C00001357;	;pmid	23196068	23357114	23206800	18690870	23390548	23389842	23389938	23127496	23211937	22592937	8301021	23038403	22491024;	;beilstein	6060047	2215169;	;pdbechem	DAH_LFOH;	;hmdb	HMDB00181;	;come	MOL000169;	;gmelin	365846;	;drugbank	DB01235;	;reaxys	2215169
chebi:6665				Malonylawobanin		LXITVYYZHYMDFB-AWJFVBHYSA-O	Malonylawobanin	InChI=1S/C39H38O22/c40-17-4-1-15(2-5-17)3-6-28(46)55-13-25-31(49)34(52)36(54)39(61-25)59-24-11-19-22(57-37(24)16-7-20(42)30(48)21(43)8-16)9-18(41)10-23(19)58-38-35(53)33(51)32(50)26(60-38)14-56-29(47)12-27(44)45/h1-11,25-26,31-36,38-39,49-54H,12-14H2,(H5-,40,41,42,43,44,45,46,48)/p+1/t25-,26-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1	859.715	C39H39O22	O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)cc3[o+]c(c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc23)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O		chebi:71583		cas	88399-23-9;	;kegg	C08653;	;knapsack	C00006886;	;formula	C39H39O22
chebi:79802				Spiro[benzofuran-2(3H),1'-[2]cyclohexene]-7-chloro-4,6-dimethoxy-6'-methyl-2'-(methylthio)-3,4'-dione		InChI=1S/C17H17ClO5S/c1-8-5-9(19)6-12(24-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)23-17/h6-8H,5H2,1-4H3	DCCZLOASKLQMQQ-UHFFFAOYSA-N	C17H17ClO5S	368.83200	COc1cc(OC)c(Cl)c2OC3(C(C)CC(=O)C=C3SC)C(=O)c12				kegg	C15300;	;formula	C17H17ClO5S
chebi:124621				4,4,4-trifluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		SFMSPGMXXHPKHG-IYOUNJFTSA-N	C21H30F3N3O4	InChI=1S/C21H30F3N3O4/c1-13-11-27(14(2)12-28)20(30)9-15-8-16(26-19(29)6-7-21(22,23)24)4-5-17(15)31-18(13)10-25-3/h4-5,8,13-14,18,25,28H,6-7,9-12H2,1-3H3,(H,26,29)/t13-,14+,18-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CNC)[C@H](C)CO	445.477				lincs	LSM-36063;	;formula	C21H30F3N3O4
chebi:15538		chebi:26113	chebi:8190	chebi:14835		phytanoyl-CoA		1062.05052	CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	NRJQGHHZMSOUEN-ZJGVPSKGSA-N	C41H74N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,7,11,15-tetramethylhexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}	Phytanoyl-CoA	InChI=1S/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t27?,28?,29?,30-,34-,35-,36+,40-/m1/s1		chebi:18100		kegg	C02060;	;formula	C41H74N7O17P3S
chebi:91723				3-[1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one		InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3	CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O	584.654	C29H44O12	LPMXVESGRSUGHW-UHFFFAOYSA-N		chebi:38092		lincs	LSM-1580;	;formula	C29H44O12
chebi:84206				5-formyl-2-furoic acid		OC(=O)c1ccc(C=O)o1	140.09360	dehydromucic acid semialdehyde	InChI=1S/C6H4O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9)	SHNRXUWGUKDPMA-UHFFFAOYSA-N	5-formyl-2-furancarboxylic acid	C6H4O4	2-carboxy-5-formylfuran	5-formyl-2-furoic acid		chebi:26643	chebi:33855	chebi:36055		reaxys	118853;	;formula	C6H4O4;	;metacyc	CPD-14104
chebi:96687				1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-pyridinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea		BUQVOPHSTBMFAQ-KHCICDEESA-N	InChI=1S/C27H31N5O4/c1-18-15-32(19(2)17-33)26(34)23-12-21(20-8-7-11-28-13-20)14-29-25(23)36-24(18)16-31(3)27(35)30-22-9-5-4-6-10-22/h4-14,18-19,24,33H,15-17H2,1-3H3,(H,30,35)/t18-,19-,24-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO	489.567	C27H31N5O4				lincs	LSM-8066;	;formula	C27H31N5O4
chebi:39194				1,2,3-trithiane		BVOMRRWJQOJMPA-UHFFFAOYSA-N	InChI=1S/C3H6S3/c1-2-4-6-5-3-1/h1-3H2	1,2,3-trithiane	1,2,3-Trithian	1,2,3-trithiacyclohexane	C1CSSSC1	C3H6S3	138.27774		chebi:39195		cas	3325-33-5;	;beilstein	1236363;	;formula	C3H6S3
chebi:46312				\{(3R,4R)-1-[3-(aminocarbonyl)benzyl]-4-hydroxypyrrolidin-3-yl\}methyl dihydrogen phosphate		330.27360	BTUAZLOMMKEUTO-NEPJUHHUSA-N	InChI=1S/C13H19N2O6P/c14-13(17)10-3-1-2-9(4-10)5-15-6-11(12(16)7-15)8-21-22(18,19)20/h1-4,11-12,16H,5-8H2,(H2,14,17)(H2,18,19,20)/t11-,12+/m1/s1	[H]O[C@@]1([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c([H])c(c2[H])C(=O)N([H])[H])C([H])([H])[C@]1([H])C([H])([H])OP(=O)(O[H])O[H]		chebi:22702		formula	
chebi:80277				Defensin alpha-2				chebi:82761		kegg	C16055
chebi:58632				2,4-divinyl protochlorophyllide a(2-)		InChI=1S/C35H31N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;	JUNIUPXPPBQKSQ-UAVVDGTISA-K	COC(=O)[C-]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61	C35H28MgN4O5	608.92700	3,8-divinyl protochlorophyllide a				formula	C35H28MgN4O5
chebi:97194				2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		InChI=1S/C19H26N2O6/c1-21(2)9-17(23)20-11-4-5-15-13(6-11)14-7-12(8-18(24)25-3)26-16(10-22)19(14)27-15/h4-6,12,14,16,19,22H,7-10H2,1-3H3,(H,20,23)/t12-,14+,16-,19-/m0/s1	C19H26N2O6	IMIOHDVFACJXOK-YIYSPXCVSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)OC	378.420		chebi:22475		lincs	LSM-8573;	;formula	C19H26N2O6
chebi:87217				azocarmine B free acid		OS(=O)(=O)c1ccc(\\N=c2\\cc3n(-c4ccccc4)c4ccccc4nc3c3ccc(cc23)S(O)(=O)=O)c(c1)S(O)(=O)=O	TUTFTSGRPHVEDD-OLFWJLLRSA-N	InChI=1S/C28H19N3O9S3/c32-41(33,34)18-10-12-20-21(14-18)24(29-23-13-11-19(42(35,36)37)15-27(23)43(38,39)40)16-26-28(20)30-22-8-4-5-9-25(22)31(26)17-6-2-1-3-7-17/h1-16H,(H,32,33,34)(H,35,36,37)(H,38,39,40)/b29-24-	4-[(7-phenyl-3-sulfobenzo[a]phenazin-5-ylidene)amino]benzene-1,3-disulfonic acid	637.66000	C28H19N3O9S3		chebi:33555	chebi:24783		formula	C28H19N3O9S3
chebi:75552				3-deoxy-L-threo-hex-2-ulopyranosonate		O[C@H]1COC(O)(C[C@@H]1O)C([O-])=O	C6H9O6	InChI=1S/C6H10O6/c7-3-1-6(11,5(9)10)12-2-4(3)8/h3-4,7-8,11H,1-2H2,(H,9,10)/p-1/t3-,4-,6?/m0/s1	SQMDJKFNRLCHMW-IUJOKSNGSA-M	177.13210	3-deoxy-L-threo-hex-2-ulopyranosonate		chebi:33721		formula	C6H9O6
chebi:103505				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		YZTWEKNKNNRJIX-OLHJXYGRSA-N	603.815	InChI=1S/C32H49N3O6S/c1-7-17-34(6)21-31-24(3)20-35(25(4)22-36)32(37)29-19-27(33-42(38,39)28-14-11-23(2)12-15-28)13-16-30(29)41-26(5)10-8-9-18-40-31/h11-16,19,24-26,31,33,36H,7-10,17-18,20-22H2,1-6H3/t24-,25+,26+,31+/m1/s1	CCCN(C)C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H](CCCCO1)C)[C@@H](C)CO)C	C32H49N3O6S		chebi:24995		lincs	LSM-14849;	;formula	C32H49N3O6S
chebi:118670				N-cyclobutyl-2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[oxo(propylamino)methyl]amino]-2-oxanyl]acetamide		327.420	CCCNC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CC(=O)NC2CCC2	InChI=1S/C16H29N3O4/c1-2-8-17-16(22)19-13-7-6-12(23-14(13)10-20)9-15(21)18-11-4-3-5-11/h11-14,20H,2-10H2,1H3,(H,18,21)(H2,17,19,22)/t12-,13-,14-/m0/s1	C16H29N3O4	YUDVUYFJPOOWEQ-IHRRRGAJSA-N				lincs	LSM-30119;	;formula	C16H29N3O4
chebi:3479				cefadroxil		[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O	cefadroxilum	BOEGTKLJZSQCCD-UEKVPHQBSA-N	InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1	CDX	363.38800	Cefadroxil	D-Cefadroxil	7beta-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-3,4-didehydrocepham-4-carboxylic acid	(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	Cephadroxil	C16H17N3O5S	cefadroxilo	Cefadroxil anhydrous		chebi:23066		wikipedia	Cefadroxil;	;beilstein	5933893;	;lincs	LSM-5722;	;kegg	C06878	D00257;	;formula	C16H17N3O5S;	;patent	US3816253	NL6812382	US3489752	DE2216113;	;cas	50370-12-2;	;drugbank	DB01140;	;pmid	23224978	24667741	12833570	9131470	24412692	23959853	21425867	24080658;	;reaxys	5393893
chebi:113503				3-(3-fluorophenyl)-1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		XWDPBYWAFGHHCX-XGHQBKJUSA-N	C23H33FN6O4	476.545	InChI=1S/C23H33FN6O4/c1-16-12-29(17(2)14-31)22(32)8-5-9-30-20(11-25-27-30)15-34-21(16)13-28(3)23(33)26-19-7-4-6-18(24)10-19/h4,6-7,10-11,16-17,21,31H,5,8-9,12-15H2,1-3H3,(H,26,33)/t16-,17-,21+/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)F)[C@@H](C)CO		chebi:24995		lincs	LSM-24910;	;formula	C23H33FN6O4
chebi:121300				2-hydroxy-N-[[4-[(1-methyl-2-imidazolyl)thio]-3-nitrophenyl]methylideneamino]benzamide		397.410	C18H15N5O4S	CN1C=CN=C1SC2=C(C=C(C=C2)C=NNC(=O)C3=CC=CC=C3O)[N+](=O)[O-]	InChI=1S/C18H15N5O4S/c1-22-9-8-19-18(22)28-16-7-6-12(10-14(16)23(26)27)11-20-21-17(25)13-4-2-3-5-15(13)24/h2-11,24H,1H3,(H,21,25)	PLHDFTJRGZEFCG-UHFFFAOYSA-N		chebi:35683		lincs	LSM-32743;	;formula	C18H15N5O4S
chebi:37463		chebi:20849	chebi:2352		ADP-D-ribose 2'-phosphate		639.29584	ADPribose 2'-phosphate	C15H24N5O17P3	OCOLIMYIUOUURJ-TYASJMOZSA-N	Adenosine diphosphate ribose	2'-phosphoadenosine 5'-[3-(D-ribofuranosyl) dihydrogen diphosphate]	ADP-ribose 2'-phosphate	InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(O)(O)=O				kegg	C03246;	;formula	C15H24N5O17P3
chebi:109249				N-(2-chlorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-methyl-2-benzofurancarboxamide		VAZRXXJZSPGIKC-UHFFFAOYSA-N	490.958	InChI=1S/C23H23ClN2O6S/c1-15-17-14-16(33(28,29)26-10-8-23(9-11-26)30-12-13-31-23)6-7-20(17)32-21(15)22(27)25-19-5-3-2-4-18(19)24/h2-7,14H,8-13H2,1H3,(H,25,27)	CC1=C(OC2=C1C=C(C=C2)S(=O)(=O)N3CCC4(CC3)OCCO4)C(=O)NC5=CC=CC=C5Cl	C23H23ClN2O6S				lincs	LSM-20646;	;formula	C23H23ClN2O6S
chebi:116416				4-amino-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylthio]-5-pyrimidinecarboxylic acid ethyl ester		RRXYXSMOOQIPTM-UHFFFAOYSA-N	398.444	C17H18N8O2S	CCOC(=O)C1=CN=C(N=C1N)SCC2=NC(=NC(=N2)NC3=CC=CC=C3)N	InChI=1S/C17H18N8O2S/c1-2-27-14(26)11-8-20-17(24-13(11)18)28-9-12-22-15(19)25-16(23-12)21-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H2,18,20,24)(H3,19,21,22,23,25)		chebi:78574		lincs	LSM-27870;	;formula	C17H18N8O2S
chebi:37181				trihydridoiodine		MPMSZXWCZKCHLQ-UHFFFAOYSA-N	129.92829	InChI=1S/H3I/h1H3	trihydridoiodine	lambda(3)-iodane	[H]I([H])[H]	iodinane	H3I				formula	H3I
chebi:99112				N-[(2R,3R)-4-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide		464.580	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@@H](C)[C@H](CN(C)C(=O)C2=NC=CN=C2)OC)[C@@H](C)CO	InChI=1S/C22H32N4O5S/c1-16-6-8-19(9-7-16)32(29,30)26(18(3)15-27)13-17(2)21(31-5)14-25(4)22(28)20-12-23-10-11-24-20/h6-12,17-18,21,27H,13-15H2,1-5H3/t17-,18+,21+/m1/s1	C22H32N4O5S	SBBAPVWHPDIFCH-LQWHRVPQSA-N		chebi:35358		lincs	LSM-10491;	;formula	C22H32N4O5S
chebi:74750				Phe-Pro		InChI=1S/C14H18N2O3/c15-11(9-10-5-2-1-3-6-10)13(17)16-8-4-7-12(16)14(18)19/h1-3,5-6,11-12H,4,7-9,15H2,(H,18,19)/t11-,12-/m0/s1	FP	262.30430	L-phenylalanyl-L-proline	phenylalanylproline	N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O	WEQJQNWXCSUVMA-RYUDHWBXSA-N	C14H18N2O3	L-Phe-L-Pro		chebi:46761		hmdb	HMDB11177;	;reaxys	4322003;	;formula	C14H18N2O3
chebi:104206				2-(4-morpholinyl)-N-[1-(phenylmethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl]acetamide		VFJKMHBQTJARIE-UHFFFAOYSA-N	C24H26N4O2	C1CN(C2=NC3=CC=CC=C3C(=C21)NC(=O)CN4CCOCC4)CC5=CC=CC=C5	InChI=1S/C24H26N4O2/c29-22(17-27-12-14-30-15-13-27)26-23-19-8-4-5-9-21(19)25-24-20(23)10-11-28(24)16-18-6-2-1-3-7-18/h1-9H,10-17H2,(H,25,26,29)	402.490				lincs	LSM-15570;	;formula	C24H26N4O2
chebi:69822				langduin A		BGNXBPPAQJJLSA-QEUCBDMBSA-N	348.43330	InChI=1S/C20H28O5/c1-10(2)17-14-7-13(9-21)8-19(24)16(5-11(3)18(19)23)20(14,25)12(4)6-15(17)22/h5,7,10,12,14,16-17,21,24-25H,6,8-9H2,1-4H3/t12-,14+,16-,17+,19-,20-/m1/s1	C20H28O5	[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)CC(=O)[C@H]2C(C)C				pmid	21534540;	;formula	C20H28O5
chebi:98325				N-[(2S,4aR,12aS)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-thiazole-4-carboxamide		InChI=1S/C25H31N5O5S/c1-28-7-9-30(10-8-28)23(31)12-17-4-5-20-22(35-17)13-34-21-6-3-16(11-18(21)25(33)29(20)2)27-24(32)19-14-36-15-26-19/h3,6,11,14-15,17,20,22H,4-5,7-10,12-13H2,1-2H3,(H,27,32)/t17-,20+,22+/m0/s1	513.611	MBWHXZFHLNKYMT-UCNVEGJOSA-N	C25H31N5O5S	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=CSC=N5)C(=O)N3C				lincs	LSM-9704;	;formula	C25H31N5O5S
chebi:114984				2-amino-6-ethyl-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methyl]-4,5-dihydropyrano[3,2-c]pyridine-3-carbonitrile		CCN1CC2=C(C(=C1)CC3=CC=C(C=C3)OC)OC(=C(C2C4=CC=C(C=C4)OC)C#N)N	C26H27N3O3	LSLYBGCMZYXURD-UHFFFAOYSA-N	InChI=1S/C26H27N3O3/c1-4-29-15-19(13-17-5-9-20(30-2)10-6-17)25-23(16-29)24(22(14-27)26(28)32-25)18-7-11-21(31-3)12-8-18/h5-12,15,24H,4,13,16,28H2,1-3H3	429.512		chebi:51683		lincs	LSM-26446;	;formula	C26H27N3O3
chebi:71254				N(6)-(glycylglycyl)-L-lysine		N(epsilon)-(glycylglycyl)-L-lysine	K(GG)	VSRKLTXYQXXAJP-ZETCQYMHSA-N	N(6)-(glycylglycyl)-L-lysine	NCC(=O)NCC(=O)NCCCC[C@H](N)C(O)=O	C10H20N4O4	K-GG	InChI=1S/C10H20N4O4/c11-5-8(15)14-6-9(16)13-4-2-1-3-7(12)10(17)18/h7H,1-6,11-12H2,(H,13,16)(H,14,15)(H,17,18)/t7-/m0/s1	260.29020		chebi:83822		pmid	21906983	22871113;	;formula	C10H20N4O4
chebi:130310				1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		IGDQWSJWXZKUIQ-KHYOSLBOSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	470.585	InChI=1S/C21H34N4O6S/c1-13(2)22-21(28)23-16-7-8-18-17(9-16)20(27)25(15(4)12-26)10-14(3)19(31-18)11-24(5)32(6,29)30/h7-9,13-15,19,26H,10-12H2,1-6H3,(H2,22,23,28)/t14-,15+,19-/m0/s1	C21H34N4O6S		chebi:35618		lincs	LSM-41859;	;formula	C21H34N4O6S
chebi:114183				7,7-dimethyleicosa-5,8-dienoic acid		C22H40O2	CCCCCCCCCCCC=CC(C)(C)C=CCCCC(=O)O	336.553	InChI=1S/C22H40O2/c1-4-5-6-7-8-9-10-11-12-13-16-19-22(2,3)20-17-14-15-18-21(23)24/h16-17,19-20H,4-15,18H2,1-3H3,(H,23,24)	AGKRHAILCPYNFH-UHFFFAOYSA-N		chebi:15904		lincs	LSM-25623;	;formula	C22H40O2
chebi:96423				N-[[(4S,5R)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		C28H38N2O7S2	PIKMQEDGBFJLCE-ISCCLHIJSA-N	InChI=1S/C28H38N2O7S2/c1-20-17-30(21(2)19-31)39(34,35)28-14-13-23(22-9-6-5-7-10-22)15-26(28)37-27(20)18-29(3)38(32,33)25-12-8-11-24(16-25)36-4/h8-9,11-16,20-21,27,31H,5-7,10,17-19H2,1-4H3/t20-,21+,27-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)[C@H](C)CO	578.744		chebi:35358		lincs	LSM-7802;	;formula	C28H38N2O7S2
chebi:115901				2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		435.558	CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C	CBUFPLKBNRJCSB-LLGFUMIMSA-N	InChI=1S/C23H37N3O5/c1-7-10-26-12-16(2)21(30-6)13-25(4)23(28)19-9-8-18(24-22(27)15-29-5)11-20(19)31-14-17(26)3/h8-9,11,16-17,21H,7,10,12-15H2,1-6H3,(H,24,27)/t16-,17+,21-/m1/s1	C23H37N3O5		chebi:24995		lincs	LSM-27358;	;formula	C23H37N3O5
chebi:104842				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		595.793	XEPWKRSQLBTXFU-HIAVRWOZSA-N	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22-,23+,28+/m0/s1	C30H49N3O7S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C		chebi:24995		lincs	LSM-16205;	;formula	C30H49N3O7S
chebi:28883		chebi:1759	chebi:26505		quinoline-4,8-diol		PYELIMVFIITPER-UHFFFAOYSA-N	InChI=1S/C9H7NO2/c11-7-4-5-10-9-6(7)2-1-3-8(9)12/h1-5,12H,(H,10,11)	Oc1ccnc2c(O)cccc12	161.15742	Quinoline-4,8-diol	4,8-Dihydroxyquinoline	quinoline-4,8-diol	C9H7NO2				beilstein	129547;	;kegg	C05637;	;formula	C9H7NO2
chebi:118209				1-(3,5-dichlorophenyl)-3-[(2S,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		SSRDXPKUDSQVJV-ARFHVFGLSA-N	454.370	CCS(=O)(=O)NCC[C@@H]1CC[C@H]([C@H](O1)CO)NC(=O)NC2=CC(=CC(=C2)Cl)Cl	InChI=1S/C17H25Cl2N3O5S/c1-2-28(25,26)20-6-5-14-3-4-15(16(10-23)27-14)22-17(24)21-13-8-11(18)7-12(19)9-13/h7-9,14-16,20,23H,2-6,10H2,1H3,(H2,21,22,24)/t14-,15+,16+/m0/s1	C17H25Cl2N3O5S				lincs	LSM-29658;	;formula	C17H25Cl2N3O5S
chebi:119185				LSM-30634		WFOXSFCEMNKJBZ-YDIMBITNSA-N	C27H35N3O5S	513.651	InChI=1S/C27H35N3O5S/c1-18-14-30(19(2)16-31)27(32)26-25(22-12-8-9-13-23(22)29(26)4)21-11-7-6-10-20(21)17-35-24(18)15-28(3)36(5,33)34/h6-13,18-19,24,31H,14-17H2,1-5H3/t18-,19+,24-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C)C4=CC=CC=C4N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-30634;	;formula	C27H35N3O5S
chebi:96108				N-[[(2S,3S)-8-(4-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(2-pyridinyl)acetamide		C28H31FN4O4	506.570	InChI=1S/C28H31FN4O4/c1-18-15-33(19(2)17-34)28(36)24-12-21(20-7-9-22(29)10-8-20)14-31-27(24)37-25(18)16-32(3)26(35)13-23-6-4-5-11-30-23/h4-12,14,18-19,25,34H,13,15-17H2,1-3H3/t18-,19-,25+/m0/s1	ZMBSZSRZHSICHB-XHNVNVPESA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)F)O[C@@H]1CN(C)C(=O)CC4=CC=CC=N4)[C@@H](C)CO				lincs	LSM-7487;	;formula	C28H31FN4O4
chebi:103441				1-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		492.652	DGSOXKKLHVIDDH-VKDGWMQASA-N	C26H44N4O5	InChI=1S/C26H44N4O5/c1-17(2)28-26(33)29-21-10-11-23-22(13-21)25(32)30(19(4)16-31)15-18(3)24(14-27-6)34-12-8-7-9-20(5)35-23/h10-11,13,17-20,24,27,31H,7-9,12,14-16H2,1-6H3,(H2,28,29,33)/t18-,19+,20-,24-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-14785;	;formula	C26H44N4O5
chebi:105845				2-[2-[(4-acetamidophenyl)sulfonylamino]-4-thiazolyl]acetic acid ethyl ester		383.445	InChI=1S/C15H17N3O5S2/c1-3-23-14(20)8-12-9-24-15(17-12)18-25(21,22)13-6-4-11(5-7-13)16-10(2)19/h4-7,9H,3,8H2,1-2H3,(H,16,19)(H,17,18)	CCOC(=O)CC1=CSC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C	C15H17N3O5S2	VISGQGQJQWSXHJ-UHFFFAOYSA-N		chebi:35358		lincs	LSM-17206;	;formula	C15H17N3O5S2
chebi:116681				4-(4-phenyl-2-thiazolyl)-N-prop-2-enylbenzamide		C19H16N2OS	InChI=1S/C19H16N2OS/c1-2-12-20-18(22)15-8-10-16(11-9-15)19-21-17(13-23-19)14-6-4-3-5-7-14/h2-11,13H,1,12H2,(H,20,22)	IQEYRZRUHRUFEW-UHFFFAOYSA-N	C=CCNC(=O)C1=CC=C(C=C1)C2=NC(=CS2)C3=CC=CC=C3	320.410		chebi:22702		lincs	LSM-28136;	;formula	C19H16N2OS
chebi:90825				18-HEPE(1-)		18-HEPE	(5Z,8Z,11Z,14Z,16E)-18-hydroxyicosapentaenoate	18-hydroxy-(5Z,8Z,11Z,14Z,16E)-eicosapentaenoate	C20H29O3	C(CC)(/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O	InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/p-1/b6-4-,7-5-,12-10-,13-11-,17-15+	LRWYBGFSVUBWMO-UXNZXXPISA-M	(5Z,8Z,11Z,14Z,16E)-18-hydroxyicosa-5,8,11,14,16-pentaenoate	18-hydroxy-(5Z,8Z,11Z,14Z,16E)-icosapentaenoate	317.443		chebi:76567	chebi:59835	chebi:62937	chebi:57560		pmid	17114001;	;formula	C20H29O3
chebi:4936				Eupatoriochromene		Eupatoriochromene	C13H14O3	InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3	CC(=O)c1cc2C=CC(C)(C)Oc2cc1O	218.249	SVUVYHFYZBCYRF-UHFFFAOYSA-N				cas	19013-03-7;	;kegg	C09006;	;knapsack	C00002427;	;formula	C13H14O3
chebi:130025				(2S,3R,4R)-2-cyano-3-[4-(1-cyclohexenyl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)-1-azetidinecarboxamide		C1CCC(CC1)NC(=O)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C4=CCCCC4)CO	C24H31N3O2	InChI=1S/C24H31N3O2/c25-15-21-23(19-13-11-18(12-14-19)17-7-3-1-4-8-17)22(16-28)27(21)24(29)26-20-9-5-2-6-10-20/h7,11-14,20-23,28H,1-6,8-10,16H2,(H,26,29)/t21-,22+,23-/m1/s1	NGEJRVOWBBAFCN-XPWALMASSA-N	393.523				lincs	LSM-41576;	;formula	C24H31N3O2
chebi:82064				Dinocton 6		InChI=1S/C16H22N2O7/c1-11(2)7-5-4-6-8-12-9-13(17(20)21)10-14(18(22)23)15(12)25-16(19)24-3/h9-11H,4-8H2,1-3H3	ODOSVAWLEGXOPB-UHFFFAOYSA-N	COC(=O)Oc1c(CCCCCC(C)C)cc(cc1[N+]([O-])=O)[N+]([O-])=O	C16H22N2O7	354.35510				cas	32534-96-6;	;kegg	C18922;	;formula	C16H22N2O7
chebi:4658				disopyramide phosphate		Disopyramide phosphate	CGDDQFMPGMYYQP-UHFFFAOYSA-N	InChI=1S/C21H29N3O.H3O4P/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19;1-5(2,3)4/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25);(H3,1,2,3,4)	OP(O)(O)=O.CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	C21H29N3O.H3O4P	437.470				cas	22059-60-5;	;kegg	D00637	C07740;	;formula	C21H29N3O.H3O4P
chebi:31647				gemcitabine hydrochloride		2'-deoxy-2',2'-difluorocytidine hydrochloride	C9H12ClF2N3O4	C9H11F2N3O4.HCl	InChI=1S/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7-;/m1./s1	OKKDEIYWILRZIA-OSZBKLCCSA-N	[H+].[Cl-].Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1	2',2'-Difluorodeoxycytidine monohydrochloride	2'-Deoxy-2',2'-difluorocytidine monohydrochloride	299.65900	Gemcitabine HCl				cas	122111-03-9;	;drugbank	DB00441;	;kegg	D01155;	;beilstein	5386970;	;formula	C9H12ClF2N3O4	C9H11F2N3O4.HCl
chebi:49313				beta-humulene		HAVYZKHVTLAPDZ-UHFFFAOYSA-N	[H]C1=C([H])C(C)(C)CC=C(C)CCCC(=C)C1	InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3	humula-4,8,11-triene	beta-Humulen	1,4,4-trimethyl-8-methylenecycloundeca-1,5-diene	1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene	C15H24	204.35106		chebi:49289		formula	C15H24
chebi:68448				beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc		GalNAcbeta1-4GlcNAcbeta	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	C16H28N2O11	InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14-,15-,16+/m1/s1	2-acetamido-4-O-(2-acetamido-2-deoxy-beta-D-galactopyranosyl)-2-deoxy-beta-D-glucopyranose	beta-D-2-acetamido-2-deoxy-galactopyranosyl-(1->4)-beta-D-2-acetamido-2-deoxy-glucopyranose	424.40030	GalNAcb1-4GlcNAcb	beta-D-GaNAc-(1->4)-beta-D-GlcNAc	CDOJPCSDOXYJJF-QELKQAQVSA-N		chebi:61190		pmid	19443021	25568069;	;formula	C16H28N2O11;	;reaxys	7522570
chebi:129646				(2S)-2-[(4R,5R)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		498.679	InChI=1S/C28H38N2O4S/c1-21-17-30(22(2)20-31)35(32,33)28-15-14-25(24-12-8-5-9-13-24)16-26(28)34-27(21)19-29(3)18-23-10-6-4-7-11-23/h4,6-7,10-12,14-16,21-22,27,31H,5,8-9,13,17-20H2,1-3H3/t21-,22+,27+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO	C28H38N2O4S	AOJFCTBUJGGREB-VHSZZVNMSA-N				lincs	LSM-41197;	;formula	C28H38N2O4S
chebi:124032				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		C32H43F3N4O5	VDKWAALVTQXHLB-BOSRLCDASA-N	620.704	InChI=1S/C32H43F3N4O5/c1-22-18-39(23(2)21-40)31(42)17-25-16-27(36-30(41)10-11-38-12-14-43-15-13-38)8-9-28(25)44-29(22)20-37(3)19-24-4-6-26(7-5-24)32(33,34)35/h4-9,16,22-23,29,40H,10-15,17-21H2,1-3H3,(H,36,41)/t22-,23-,29-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-35474;	;formula	C32H43F3N4O5
chebi:31163				acetazolamide sodium		Diamox	244.22943	sodium [(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonyl]azanide	Sodium acetazolamide	InChI=1S/C4H6N4O3S2.Na/c1-2(9)6-3-7-8-4(12-3)13(5,10)11;/h1H3,(H3,5,6,7,9,10,11);/q;+1/p-1	C4H5N4O3S2.Na	[Na+].CC(=O)Nc1nnc(s1)S([NH-])(=O)=O	MRSXAJAOWWFZJJ-UHFFFAOYSA-M	N-(5-Sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide monosodium salt				cas	1424-27-7;	;drugbank	DB00819;	;kegg	D01196;	;formula	C4H5N4O3S2.Na
chebi:105532				N-[2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2-pyrazinecarboxamide		372.419	ABRPDYUZUHZPQW-UHFFFAOYSA-N	InChI=1S/C19H24N4O4/c1-3-27-12-4-9-22-19(25)17(14-5-7-15(26-2)8-6-14)23-18(24)16-13-20-10-11-21-16/h5-8,10-11,13,17H,3-4,9,12H2,1-2H3,(H,22,25)(H,23,24)	CCOCCCNC(=O)C(C1=CC=C(C=C1)OC)NC(=O)C2=NC=CN=C2	C19H24N4O4		chebi:51569		lincs	LSM-16895;	;formula	C19H24N4O4
chebi:69348				inuchinenolide B		InChI=1S/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h11-14,20H,2,5-7H2,1,3-4H3/t11-,12-,13-,14+,17-/m1/s1	(3aR,4aR,5R,7S,9aR)-5-hydroxy-5,8-dimethyl-3-methylidene-2-oxo-2,3,3a,4,4a,5,6,7,9,9a-decahydroazuleno[6,5-b]furan-7-yl acetate	306.35360	C17H22O5	CC(=O)O[C@H]1C[C@@](C)(O)[C@@H]2C[C@H]3[C@@H](CC(C)=C12)OC(=O)C3=C	PHMCCYUSORUPSX-MNLSVMLLSA-N		chebi:47622	chebi:37581	chebi:37667	chebi:26878		pmid	21894898;	;formula	C17H22O5;	;reaxys	24081613
chebi:83037				androsterone sulfate		InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13+,14-,15-,16-,18-,19-/m0/s1	C1[C@@]2([C@@]([C@@]3([C@](C[C@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4(C(CC[C@@]24[H])=O)C)[H])[H]	ZMITXKRGXGRMKS-HLUDHZFRSA-N	370.505	3alpha-hydroxy-5alpha-androstan-17-one 3-sulfate	C19H30O5S	5alpha-androstane-3alpha-ol-17-one sulfate	(5alpha)-17-oxoandrostan-3alpha-yl hydrogen sulfate		chebi:16158	chebi:19168		hmdb	HMDB02759;	;formula	C19H30O5S;	;lipid_maps_instance	LMST05020001;	;cas	2479-86-9;	;pmid	8380602	743633	24121067	23320515	13916108	8987136	1254687;	;reaxys	2225704
chebi:26546				rhamnose		rhamnose	ramnose	C6H12O5		chebi:33983		pmid	24831810	24211429;	;formula	C6H12O5
chebi:118345				N-[2-[(2R,5S,6S)-5-[[(3-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyridin-4-ylacetamide		C1C[C@@H]([C@H](O[C@H]1CCNC(=O)CC2=CC=NC=C2)CO)NC(=O)NC3=CC(=CC=C3)F	CAUJNQQMPJLGLW-HSALFYBXSA-N	430.473	C22H27FN4O4	InChI=1S/C22H27FN4O4/c23-16-2-1-3-17(13-16)26-22(30)27-19-5-4-18(31-20(19)14-28)8-11-25-21(29)12-15-6-9-24-10-7-15/h1-3,6-7,9-10,13,18-20,28H,4-5,8,11-12,14H2,(H,25,29)(H2,26,27,30)/t18-,19+,20-/m1/s1				lincs	LSM-29794;	;formula	C22H27FN4O4
chebi:9046				Scandoside methyl ester		Scandoside methyl ester	C17H24O11	404.367	InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9-,10-,11+,12-,13+,14-,16+,17+/m1/s1	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C=C2CO	WSGPLSDARZNMCW-LPGRTNKPSA-N				cas	27530-67-2;	;kegg	C09798;	;knapsack	C00003097;	;formula	C17H24O11
chebi:88377				DG(18:0/20:4(8Z,11Z,14Z,17Z)/0:0)		1-Stearoyl-2-eicsoic acid	1-Stearoyl-2-eicsoatetraenoyl-sn-glycerol	1-Stearoyl-2-eicsoate	DAG(38:4)	Diacylglycerol	Diglyceride	Diacylglycerol(18:0/20:4n3)	DG(18:0/20:4n3)	Diacylglycerol(18:0/20:4w3)	DAG(18:0/20:4w3)	DAG(18:0/20:4)	Diacylglycerol(38:4)	DG(18:0/20:4w3)	Diacylglycerol(18:0/20:4)	DG(18:0/20:4)	DAG(18:0/20:4n3)	(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,39,42H,3-4,6,8-10,12,14-16,18,20-21,23,25-38H2,1-2H3/b7-5-,13-11-,19-17-,24-22-/t39-/m0/s1	BRKLTVAHEPCGNK-HIMBZBQPSA-N	645.009	DG(38:4)	C41H72O5		chebi:18035		hmdb	HMDB07171;	;pmid	20671299;	;formula	C41H72O5
chebi:79324				glucoberteroin		5-Methylthiopentyl glucosinolate	C13H25NO9S3	MEFPHTVXBPLRLX-CBEPRAPJSA-N	435.538	InChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/b14-9-/t8-,10-,11+,12-,13+/m1/s1	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/CCCCCSC	1-S-[(1Z)-6-(methylsulfanyl)-N-(sulfooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose		chebi:16385	chebi:79322		kegg	C08401;	;formula	C13H25NO9S3;	;cas	29611-01-6;	;pmid	24354202	22162169	22083920;	;knapsack	C00007593;	;reaxys	1441079
chebi:115988				1-(4-methoxyphenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C	470.562	AVBHYNTVSDLUSA-DGGJZMOXSA-N	C25H34N4O5	InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-22-12-19(8-11-21(22)24(30)29(3)14-23(16)33-5)28-25(31)27-18-6-9-20(32-4)10-7-18/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17+,23+/m1/s1		chebi:24995		lincs	LSM-27444;	;formula	C25H34N4O5
chebi:133782				Pyranonigrin I		InChI=1S/C18H25NO4/c1-3-4-5-6-7-8-9-10-11-12-15(21)16-17(22)14(13-20)19(2)18(16)23/h7-12,14,20-21H,3-6,13H2,1-2H3/b8-7+,10-9+,12-11+,16-15-	319.396	C\\1(N(C(C(/C1=C(\\C=C\\C=C\\C=C\\CCCCC)/O)=O)CO)C)=O	C18H25NO4	VWEBVPPRDSFNMN-QMBLUHEQSA-N		chebi:74223		formula	C18H25NO4
chebi:57680				sinapoyltartronate(2-)		sinapoyltartronate	BILXTXFCLYPNMR-ONEGZZNKSA-L	C14H12O9	InChI=1S/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+	324.23970	COc1cc(cc(OC)c1O)\\C=C\\C(=O)OC(C([O-])=O)C([O-])=O	[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]propanedioate	sinapoyltartronate dianion		chebi:28965		formula	C14H12O9
chebi:127107				(6R,7R,8S)-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		484.519	UHEZHVIWXIFSSE-ZRRKCSAHSA-N	InChI=1S/C29H25FN2O4/c1-36-24-14-6-20(7-15-24)3-2-19-4-8-21(9-5-19)28-25-16-31(17-27(34)32(25)26(28)18-33)29(35)22-10-12-23(30)13-11-22/h4-15,25-26,28,33H,16-18H2,1H3/t25-,26+,28+/m0/s1	C29H25FN2O4	COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F				lincs	LSM-38669;	;formula	C29H25FN2O4
chebi:117746				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		605.788	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	C31H47N3O7S	XIVCQDXGZVVHDO-UCTCLUAXSA-N	InChI=1S/C31H47N3O7S/c1-22-18-34(23(2)21-35)31(36)28-17-26(32-42(6,37)38)12-15-29(28)41-24(3)9-7-8-16-40-30(22)20-33(4)19-25-10-13-27(39-5)14-11-25/h10-15,17,22-24,30,32,35H,7-9,16,18-21H2,1-6H3/t22-,23-,24+,30+/m1/s1		chebi:24995		lincs	LSM-29195;	;formula	C31H47N3O7S
chebi:81935				Nitrapyrin		C6H3Cl4N	Clc1cccc(n1)C(Cl)(Cl)Cl	InChI=1S/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H	DCUJJWWUNKIJPH-UHFFFAOYSA-N	230.90700				cas	1929-82-4;	;kegg	C18751;	;formula	C6H3Cl4N
chebi:30283				phosphanuide		MCPPNAIFLQTYRR-UHFFFAOYSA-N	InChI=1S/H4P/h1H4/q-1	H4P	PH4(-)	[PH4](-)	phosphanuide	[H][P-]([H])([H])[H]	tetrahydridophosphate(1-)	35.00552				formula	H4P
chebi:30714				tetrafluoro(selenoxo)molybdenum		AKJWDGGXUZAMHK-UHFFFAOYSA-J	[MoF4Se]	F[Mo](F)(F)(F)=[Se]	F4MoSe	tetrafluoridoselenidomolybdenum	250.89361	InChI=1S/4FH.Mo.Se/h4*1H;;/q;;;;+4;/p-4	tetrafluoridoselenidomolybdenum(VI)				molbase	1049;	;formula	F4MoSe
chebi:86416				1-eicosanoyl-2-[(11Z,14Z,17Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine		C48H90NO8P	PC(20:0/20:3(11Z,14Z,17Z))	REABNEVSLLNWCN-NEUZZYPFSA-N	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\\C=C/C\\C=C/C\\C=C/CC	InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,46H,6-8,10,12-14,16,18-20,22,24-45H2,1-5H3/b11-9-,17-15-,23-21-/t46-/m1/s1	840.20390	(2R)-3-(icosanoyloxy)-2-{[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:66863		formula	C48H90NO8P;	;lipid_maps_instance	LMGP01011022
chebi:17607		chebi:26527		1,5-dihydroriboflavin		InChI=1S/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,18,22-25H,5-6H2,1-2H3,(H2,19,20,26,27)/t11-,12+,14-/m0/s1	1-deoxy-1-(7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol	reduced riboflavin	SGSVWAYHEWEQET-SCRDCRAPSA-N	C17H22N4O6	Reduced riboflavin	Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	378.37980		chebi:62787	chebi:15031		beilstein	1232017;	;kegg	C01007;	;formula	C17H22N4O6
chebi:8087				N(2)-phenylacetylglutamine		JFLIEFSWGNOPJJ-UHFFFAOYSA-N	264.27722	C13H16N2O4	Phenylacetylglutamine	N(2)-(phenylacetyl)glutamine	InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)	NC(=O)CCC(NC(=O)Cc1ccccc1)C(O)=O		chebi:35735		beilstein	3212660;	;kegg	C04148;	;formula	C13H16N2O4
chebi:98906				N-[(4S,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)CC5CC5	523.622	InChI=1S/C29H37N3O6/c1-18-13-32(14-20-5-6-20)19(2)16-36-24-10-8-22(12-23(24)29(34)31(3)15-27(18)35-4)30-28(33)21-7-9-25-26(11-21)38-17-37-25/h7-12,18-20,27H,5-6,13-17H2,1-4H3,(H,30,33)/t18-,19+,27-/m1/s1	KBKSWHGSXCIXAL-VXLXPWSCSA-N	C29H37N3O6		chebi:24995		lincs	LSM-10285;	;formula	C29H37N3O6
chebi:16594		chebi:19343	chebi:11436		2,4-diaminopentanoate		C5H11N2O2	131.15312	InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p-1	PCEJMSIIDXUDSN-UHFFFAOYSA-M	CC(N)CC(N)C([O-])=O	2,4-diaminopentanoate		chebi:33558		formula	C5H11N2O2
chebi:125888				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methylbenzenesulfonamide		InChI=1S/C30H37N3O5S/c1-21-10-13-26(14-11-21)39(36,37)31-25-12-15-28-27(16-25)30(35)33(23(3)20-34)17-22(2)29(38-28)19-32(4)18-24-8-6-5-7-9-24/h5-16,22-23,29,31,34H,17-20H2,1-4H3/t22-,23-,29+/m1/s1	551.699	CRQBJZYLFKMVFS-SGQNLQFHSA-N	C30H37N3O5S	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO		chebi:35358		lincs	LSM-37455;	;formula	C30H37N3O5S
chebi:119970				2-[(3,5-dimethyl-4-isoxazolyl)methylthio]-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile		InChI=1S/C20H23N3O2S/c1-6-13-14(9-21)19(26-10-15-11(2)23-25-12(15)3)22-16-7-20(4,5)8-17(24)18(13)16/h6-8,10H2,1-5H3	369.482	CCC1=C(C(=NC2=C1C(=O)CC(C2)(C)C)SCC3=C(ON=C3C)C)C#N	C20H23N3O2S	KWLXUCWSOPMBFC-UHFFFAOYSA-N				lincs	LSM-31413;	;formula	C20H23N3O2S
chebi:111177				(3S,4S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-mercapto-3-oxolanol		C1=NC2=C(C(=N1)N)N=CN2C3[C@H]([C@H](C(O3)CO)O)S	C10H13N5O3S	InChI=1S/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(19)6(17)4(1-16)18-10/h2-4,6-7,10,16-17,19H,1H2,(H2,11,12,13)/t4?,6-,7-,10?/m0/s1	283.308	VLRCFULRQZKFRM-JYQXIPBXSA-N		chebi:19254		lincs	LSM-22633;	;formula	C10H13N5O3S
chebi:36383				strontium dichloride		AHBGXTDRMVNFER-UHFFFAOYSA-L	InChI=1S/2ClH.Sr/h2*1H;/q;;+2/p-2	[Cl-].[Cl-].[Sr++]	SrCl2	strontium chloride	strontium dichloride	158.52540	Cl2Sr				cas	10476-85-4;	;gmelin	463924;	;formula	Cl2Sr
chebi:34221				2,3,4,5-tetrachlorobiphenyl		HLQDGCWIOSOMDP-UHFFFAOYSA-N	2,3,4,5-tetrachloro-1,1'-biphenyl	InChI=1S/C12H6Cl4/c13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-6H	2,3,4,5-Tetrachlorobiphenyl	291.98684	PCB 61	Clc1cc(-c2ccccc2)c(Cl)c(Cl)c1Cl	2,3,4,5-Tetrachloro-1,1'-biphenyl	C12H6Cl4		chebi:36720	chebi:26888		cas	33284-53-6;	;beilstein	1971826;	;kegg	C14362;	;formula	C12H6Cl4
chebi:120041				2-(3,4-dichlorophenoxy)-6-(4-fluorophenyl)-3-pyridinecarbonitrile		C18H9Cl2FN2O	InChI=1S/C18H9Cl2FN2O/c19-15-7-6-14(9-16(15)20)24-18-12(10-22)3-8-17(23-18)11-1-4-13(21)5-2-11/h1-9H	DIPMIJOELRXPKR-UHFFFAOYSA-N	359.182	C1=CC(=CC=C1C2=NC(=C(C=C2)C#N)OC3=CC(=C(C=C3)Cl)Cl)F				lincs	LSM-31484;	;formula	C18H9Cl2FN2O
chebi:112587				(8R,9R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		473.566	GOEWTOAFXZXQCM-STSQHVNTSA-N	C24H35N5O5	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	InChI=1S/C24H35N5O5/c1-17-11-28(18(2)14-30)24(31)5-4-8-29-20(10-25-26-29)15-32-23(17)13-27(3)12-19-6-7-21-22(9-19)34-16-33-21/h6-7,9-10,17-18,23,30H,4-5,8,11-16H2,1-3H3/t17-,18+,23+/m1/s1		chebi:24995		lincs	LSM-23997;	;formula	C24H35N5O5
chebi:77692				peloruside A		InChI=1S/C27H48O11/c1-8-16(14-28)9-15(2)19-10-17(34-5)13-22(29)26(3,4)27(33)24(31)21(36-7)12-18(38-27)11-20(35-6)23(30)25(32)37-19/h9,16-24,28-31,33H,8,10-14H2,1-7H3/b15-9-/t16-,17-,18+,19+,20-,21-,22+,23+,24-,27+/m0/s1	(1S,3S,4R,7R,9R,11R,13S,14S,15S)-4,11,13,14-tetrahydroxy-7-[(2Z,4S)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one	(-)-peloruside A	C27H48O11	548.66340	NETARJWZTMGMRM-JRTPPQMASA-N	CC[C@H](CO)\\C=C(\\C)[C@H]1C[C@@H](C[C@@H](O)C(C)(C)[C@]2(O)O[C@@H](C[C@H](OC)[C@@H]2O)C[C@H](OC)[C@@H](O)C(=O)O1)OC		chebi:15734	chebi:35681	chebi:25106	chebi:25698	chebi:59780		pmid	24470331	20107863	24156744	20862516	22594877	24245693	22326528	22584948	24056987	22180309	12067973	21926482	24060965;	;formula	C27H48O11;	;reaxys	14282578
chebi:61004				AcTyr(5'P->O)UpO(CH2)6NH2		CMNKQZLRPGSYAM-OMTGHCCBSA-N	666.50860	NCCCCCCOP(O)(=O)O[C@@H]1[C@@H](COP(O)(=O)Oc2ccc(C[C@H](N)C(O)=O)cc2)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	C24H36N4O14P2	InChI=1S/C24H36N4O14P2/c25-10-3-1-2-4-12-38-43(34,35)42-21-18(40-22(20(21)30)28-11-9-19(29)27-24(28)33)14-39-44(36,37)41-16-7-5-15(6-8-16)13-17(26)23(31)32/h5-9,11,17-18,20-22,30H,1-4,10,12-14,25-26H2,(H,31,32)(H,34,35)(H,36,37)(H,27,29,33)/t17-,18+,20+,21+,22+/m0/s1		chebi:61009		pmid	16266277;	;formula	C24H36N4O14P2
chebi:74714				Phe-Gly-Gly		phenylalanylglycylglycine	L-Phe-Gly-Gly	InChI=1S/C13H17N3O4/c14-10(6-9-4-2-1-3-5-9)13(20)16-7-11(17)15-8-12(18)19/h1-5,10H,6-8,14H2,(H,15,17)(H,16,20)(H,18,19)/t10-/m0/s1	N-(N-L-phenylalanylglycyl)-glycine	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(O)=O	NAXPHWZXEXNDIW-JTQLQIEISA-N	279.29180	L-phenylalanylglycylglycine	C13H17N3O4	FGG		chebi:47923		cas	23576-42-3;	;reaxys	2167248;	;formula	C13H17N3O4
chebi:93633				3-hydroxy-1-methoxy-9,10-dioxo-2-anthracenecarboxaldehyde		InChI=1S/C16H10O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-7,18H,1H3	C16H10O5	COC1=C2C(=CC(=C1C=O)O)C(=O)C3=CC=CC=C3C2=O	282.248	IPDMWUNUULAXLU-UHFFFAOYSA-N		chebi:17478	chebi:37483		lincs	LSM-4099;	;formula	C16H10O5
chebi:103558				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		PLFJTCJSGHSPAZ-RPQPUBLWSA-N	602.806	InChI=1S/C33H54N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24+,25+,30-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	C33H54N4O6		chebi:24995		lincs	LSM-14902;	;formula	C33H54N4O6
chebi:64341				2-(4-hydroxyphenylazo)benzoic acid		2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID	242.23010	Oc1ccc(cc1)\\N=N\\c1ccccc1C(O)=O	InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/b15-14+	DWQOTEPNRWVUDA-CCEZHUSRSA-N	HBABA	2-(p-hydroxyphenylazo)benzoic acid	C13H10N2O3	o-(p-hydroxyphenylazo)benzoic acid	2-[(4-hydroxyphenyl)diazenyl]benzoic acid	2-(4'-hydroxyphenylazo)benzoic acid	HABA		chebi:25384		pdbechem	HAB;	;formula	C13H10N2O3;	;cas	1634-82-8;	;drugbank	DB07880;	;reaxys	1842696	1842697;	;pmid	19858171	3925116	14715887
chebi:28302		chebi:5426	chebi:24299		glucuronoarabinoxylan		Glucuronoarabinoxylan	glucuronoarabinoxylan		chebi:60938	chebi:22603		
chebi:29612				cladinose		C8H16O4	176.21024	[H]C([H])(C=O)[C@@](C)(OC)[C@@]([H])(O)[C@]([H])(C)O	2,6-dideoxy-3-C-methyl-3-O-methyl-L-ribo-hexose	Cladinose	L-Cladinose	InChI=1S/C8H16O4/c1-6(10)7(11)8(2,12-3)4-5-9/h5-7,10-11H,4H2,1-3H3/t6-,7-,8+/m0/s1	AJSDVNKVGFVAQU-BIIVOSGPSA-N				cas	470-12-2;	;kegg	C11917;	;formula	C8H16O4
chebi:119383				LSM-30832		C30H36N2O4	488.619	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=C(C=C4)O)[C@H](C)CO	InChI=1S/C30H36N2O4/c1-21-16-32(22(2)19-33)30(35)28-11-7-6-10-27(28)26-9-5-4-8-24(26)20-36-29(21)18-31(3)17-23-12-14-25(34)15-13-23/h4-15,21-22,29,33-34H,16-20H2,1-3H3/t21-,22-,29-/m1/s1	IFRWHSKAJVBXTO-IEOSBIPESA-N				lincs	LSM-30832;	;formula	C30H36N2O4
chebi:27454		chebi:19035	chebi:619		1-chloro-2,2-bis(4'-chlorophenyl)ethylene		1,1-bis(4-chlorophenyl)-2-chloroethylene	ClC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	283.58000	C14H9Cl3	DDMU	1-Chloro-2,2-bis(4'-chlorophenyl)ethylene	4,4'-DDMU	InChI=1S/C14H9Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-9H	2,2-Bis(p-chlorophenyl)-1-chloroethylene	LNKQQZFLNUVWQQ-UHFFFAOYSA-N	1-Chloro-2,2-bis(p-chlorophenyl)ethylene	2,2-Bis(4-chlorophenyl)-1-chloroethylene	1,1-Bis(p-chlorophenyl)-2-chloroethylene	1,1-Bis(p-chlorophenyl)-2-chloroethene				beilstein	1461623;	;kegg	C06637;	;formula	C14H9Cl3;	;um-bbd_compid	c0430;	;cas	1022-22-6;	;reaxys	1461623;	;pmid	23146667	21792584
chebi:76442				(23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA(4-)		MPHRLJCMLNJAFD-WMVBGHTASA-J	C59H98N7O17P3S	InChI=1S/C59H102N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h8-9,11-12,14-15,17-18,46-48,52-54,58,69-70H,4-7,10,13,16,19-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/p-4/b9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	1302.43200	(23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-coenzyme A(4-)	C38:4(omega-6)-CoA(4-)	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA		chebi:77330		formula	C59H98N7O17P3S
chebi:83251				N-hexanoyl-beta-D-galactosylsphinganine		561.79140	N-hexanoyl-beta-D-galactosyldihydrosphingosine	C30H59NO8	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCC	InChI=1S/C30H59NO8/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-24(33)23(31-26(34)20-17-6-4-2)22-38-30-29(37)28(36)27(35)25(21-32)39-30/h23-25,27-30,32-33,35-37H,3-22H2,1-2H3,(H,31,34)/t23-,24+,25+,27-,28-,29+,30+/m0/s1	N-[(2S,3R)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadecan-2-yl]hexanamide	GANKCBWWAHUXOX-WWJAXWOYSA-N	N-hexanoyl-beta-D-galactosyl-sphinganine		chebi:36498		pmid	8713090	8603914;	;formula	C30H59NO8
chebi:112359				3-(2,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyphenyl)-1-piperazinyl]-2-oxoethyl]-4-oxo-1-phthalazinecarboxamide		InChI=1S/C30H31N5O6/c1-39-20-12-13-24(26(18-20)41-3)35-30(38)22-9-5-4-8-21(22)28(32-35)29(37)31-19-27(36)34-16-14-33(15-17-34)23-10-6-7-11-25(23)40-2/h4-13,18H,14-17,19H2,1-3H3,(H,31,37)	ONFHAGVOCAIGTK-UHFFFAOYSA-N	C30H31N5O6	557.598	COC1=CC(=C(C=C1)N2C(=O)C3=CC=CC=C3C(=N2)C(=O)NCC(=O)N4CCN(CC4)C5=CC=CC=C5OC)OC		chebi:51569		lincs	LSM-23771;	;formula	C30H31N5O6
chebi:28976		chebi:23017	chebi:23744	chebi:3401	chebi:13351		carbonic acid		OC(O)=O	[CO(OH)2]	Carbonic acid	CH2O3	carbonic acid	62.02478	dihydroxidooxidocarbon	Koehlensaeure	BVKZGUZCCUSVTD-UHFFFAOYSA-N	InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)	H2CO3	Dihydrogen carbonate				cas	463-79-6;	;pdbechem	CO3;	;kegg	C01353;	;gmelin	25554;	;formula	CH2O3
chebi:124810				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		InChI=1S/C28H34N4O4/c1-18-16-32(19(2)17-33)27(34)14-21-13-22(11-12-25(21)36-26(18)15-29-3)30-28(35)31-24-10-6-8-20-7-4-5-9-23(20)24/h4-13,18-19,26,29,33H,14-17H2,1-3H3,(H2,30,31,35)/t18-,19+,26+/m1/s1	KOOMWTSRVMNQAA-MVYHEMRASA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CNC)[C@@H](C)CO	490.595	C28H34N4O4				lincs	LSM-36252;	;formula	C28H34N4O4
chebi:70182				Farylhydrazone B		C10H10N2O4	C\\C(=N/Nc1ccccc1C(O)=O)C(O)=O	2-[(2E)-2-(1-carboxyethylidene)hydrazinyl]benzoic acid	InChI=1S/C10H10N2O4/c1-6(9(13)14)11-12-8-5-3-2-4-7(8)10(15)16/h2-5,12H,1H3,(H,13,14)(H,15,16)/b11-6+	222.19740	LYFFILJUMNENGO-IZZDOVSWSA-N		chebi:22723		pmid	21158423;	;formula	C10H10N2O4
chebi:86516				N-(octadecanoyl)-pentadecasphing-4-enine-1-phosphoethanolamine		PE-Cer(d15:1(4E)/18:0)	646.92180	C35H71N2O6P	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\\C=C\\CCCCCCCCCC	AOAXBOCFELXPSU-FEBLJDHQSA-N	2-aminoethyl (2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)pentadec-4-en-1-yl hydrogen phosphate	PE-Cer(d15:1/18:0)	InChI=1S/C35H71N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-35(39)37-33(32-43-44(40,41)42-31-30-36)34(38)28-26-24-22-20-14-12-10-8-6-4-2/h26,28,33-34,38H,3-25,27,29-32,36H2,1-2H3,(H,37,39)(H,40,41)/b28-26+/t33-,34+/m0/s1		chebi:86515		formula	C35H71N2O6P;	;lipid_maps_instance	LMSP03020015
chebi:41719				N-cyclopentyl-N'-1,3-thiazol-2-yloxalamide		C10H13N3O2S	InChI=1S/C10H13N3O2S/c14-8(12-7-3-1-2-4-7)9(15)13-10-11-5-6-16-10/h5-7H,1-4H2,(H,12,14)(H,11,13,15)	[H]N(c1nc([H])c([H])s1)C(=O)C(=O)N([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE	BJHPYHUDDCVBNG-UHFFFAOYSA-N	N-cyclopentyl-N'-1,3-thiazol-2-ylethanediamide	239.29524				pdbechem	CT0;	;formula	C10H13N3O2S
chebi:60462				di-trans,poly-cis-tetradecaprenyl diphosphate		(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46E,50E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54-tetradecaen-1-yl trihydrogen diphosphate	WHKGBQNORGVQHY-OFOSNDHYSA-N	di-trans,poly-cis-tetradecaprenyl pyrosphate	1131.61340	C70H116O7P2	InChI=1S/C70H116O7P2/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-76-79(74,75)77-78(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,55H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54,56H2,1-15H3,(H,74,75)(H2,71,72,73)/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-,69-53-,70-55-	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O		chebi:53039		formula	C70H116O7P2
chebi:106039				7-hydroxy-6-(4-morpholinylmethyl)-2,3-dihydro-1H-cyclopenta[c][1]benzopyran-4-one		C17H19NO4	C1CC2=C(C1)C(=O)OC3=C2C=CC(=C3CN4CCOCC4)O	UNUWHKZZVYFJEQ-UHFFFAOYSA-N	InChI=1S/C17H19NO4/c19-15-5-4-12-11-2-1-3-13(11)17(20)22-16(12)14(15)10-18-6-8-21-9-7-18/h4-5,19H,1-3,6-10H2	301.338				lincs	LSM-17400;	;formula	C17H19NO4
chebi:79823				6alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate		362.47810	6alpha-Fluorotestosterone propionate	InChI=1S/C22H31FO3/c1-4-20(25)26-19-6-5-15-14-12-18(23)17-11-13(24)7-9-21(17,2)16(14)8-10-22(15,19)3/h11,14-16,18-19H,4-10,12H2,1-3H3/t14-,15-,16-,18-,19-,21+,22-/m0/s1	C22H31FO3	CCC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	GACKBTMUYYITHY-BQPCAVHVSA-N				kegg	C15321;	;formula	C22H31FO3
chebi:111387				3-(2-chlorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(1-pyrrolidinyl)ethyl]urea		InChI=1S/C24H27ClN4O3/c1-32-19-8-9-21-17(15-19)14-18(23(30)26-21)16-29(13-12-28-10-4-5-11-28)24(31)27-22-7-3-2-6-20(22)25/h2-3,6-9,14-15H,4-5,10-13,16H2,1H3,(H,26,30)(H,27,31)	YNGXAIGJLHEMHY-UHFFFAOYSA-N	C24H27ClN4O3	454.950	COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCN3CCCC3)C(=O)NC4=CC=CC=C4Cl				lincs	LSM-22843;	;formula	C24H27ClN4O3
chebi:71055				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc		InChI=1S/C28H48N2O21/c1-7(35)29-13-18(40)22(49-27-20(42)19(41)15(37)9(3-31)46-27)12(6-34)48-26(13)51-24-17(39)11(5-33)47-28(21(24)43)50-23-14(30-8(2)36)25(44)45-10(4-32)16(23)38/h9-28,31-34,37-44H,3-6H2,1-2H3,(H,29,35)(H,30,36)/t9-,10-,11-,12-,13-,14-,15+,16-,17+,18-,19+,20-,21-,22-,23-,24+,25-,26+,27+,28+/m1/s1	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc	C28H48N2O21	Galbeta1-4GlcNAcbeta1-3Galbeta1-3GlcNAcbeta	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O	SHDOZNFWTUTHCI-MSPSSKNOSA-N	748.68150	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactopyranosyl-(1->3)-N-acetyl-beta-D-glucosamine				pmid	19443021;	;formula	C28H48N2O21
chebi:92533				5-[[4-(2,6-difluorophenyl)sulfonyl-1-piperazinyl]sulfonyl]-1-methylindole		455.502	C19H19F2N3O4S2	TWMVCOSDOPHCPT-UHFFFAOYSA-N	CN1C=CC2=C1C=CC(=C2)S(=O)(=O)N3CCN(CC3)S(=O)(=O)C4=C(C=CC=C4F)F	InChI=1S/C19H19F2N3O4S2/c1-22-8-7-14-13-15(5-6-18(14)22)29(25,26)23-9-11-24(12-10-23)30(27,28)19-16(20)3-2-4-17(19)21/h2-8,13H,9-12H2,1H3		chebi:35358		lincs	LSM-2667;	;formula	C19H19F2N3O4S2
chebi:79108				icas#22		UREWIIMMOQCUKE-IGSJZTSJSA-N	InChI=1S/C28H41NO7/c1-19(13-9-7-5-3-4-6-8-10-16-26(31)32)34-28-24(30)17-25(20(2)35-28)36-27(33)22-18-29-23-15-12-11-14-21(22)23/h11-12,14-15,18-20,24-25,28-30H,3-10,13,16-17H2,1-2H3,(H,31,32)/t19-,20+,24-,25-,28-/m1/s1	(12R)-12-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}tridecanoic acid	C[C@H](CCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12	503.62760	C28H41NO7		chebi:79024	chebi:25384		cas	1355683-11-2;	;smid	icas%2322%0D;	;pmid	22239548;	;formula	C28H41NO7;	;reaxys	22233511
chebi:67767				(R)-3,4-Dihydro-4,8-dihydroxy-6-methoxy-4,5-dimethyl-3-methyleneisochromen-1-one		COc1cc(O)c2C(=O)OC(=C)[C@](C)(O)c2c1C	InChI=1S/C13H14O5/c1-6-9(17-4)5-8(14)10-11(6)13(3,16)7(2)18-12(10)15/h5,14,16H,2H2,1,3-4H3/t13-/m0/s1	KVGGUNZKZGOZHC-ZDUSSCGKSA-N	C13H14O5	250.24730		chebi:24676		pmid	21265556;	;formula	C13H14O5
chebi:76466				(3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoyl-CoA(4-)		(R)-3-OH-C26:5(omega-3)-CoA(4-)	C47H72N7O18P3S	YDSCSXCRXINHHW-FZEVWMMTSA-J	(3R)-hydroxy-(11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA	D-3-hydroxy-(11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosa-11,14,17,20,23-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C47H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,33-36,40-42,46,55,58-59H,4,7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t35-,36-,40-,41-,42+,46-/m1/s1	(3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoyl-coenzyme A(4-)	(R)-3-hydroxy-(11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-coenzyme A(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(R)-3-hydroxy-(11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA(4-)	1148.09700		chebi:57319	chebi:65102		formula	C47H72N7O18P3S
chebi:58467				5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-)		C10H13N4O9P	ABCOOORLYAOBOZ-KQYNXXCUSA-L	1-(4-carbamoyl-5-formamido-1H-imidazol-1-yl)-1-deoxy-D-ribofuranose 5-phosphate	[H]C(=O)Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C(N)=O	5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide dianion	InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/p-2/t4-,6-,7-,10-/m1/s1	364.20540				formula	C10H13N4O9P
chebi:84967				cholesteryl henicosenoate		CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC([*])=O	CE 21:1	693.17936	C48H84O2		chebi:17002		formula	C48H84O2
chebi:44933		chebi:39012	chebi:44931		2,2'-piperazine-1,4-diylbisethanesulfonic acid		2,2'-(piperazine-1,4-diyl)bis(ethanesulphonic) acid	1,4-piperazinebis(ethanesulfonic acid)	PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID)	C8H18N2O6S2	OS(=O)(=O)CCN1CCN(CC1)CCS(O)(=O)=O	302.37040	2,2'-piperazine-1,4-diyldiethanesulfonic acid	InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)	IHPYMWDTONKSCO-UHFFFAOYSA-N	1,4-Piperazinediethanesulfonic acid		chebi:39033		cas	5625-37-6;	;beilstein	817713;	;pdbechem	PIN;	;reaxys	817713;	;formula	C8H18N2O6S2	302.37040
chebi:99146				2-[(2S,5S,6R)-5-acetamido-6-(hydroxymethyl)-2-oxanyl]-N-[(3-methoxyphenyl)methyl]acetamide		InChI=1S/C18H26N2O5/c1-12(22)20-16-7-6-15(25-17(16)11-21)9-18(23)19-10-13-4-3-5-14(8-13)24-2/h3-5,8,15-17,21H,6-7,9-11H2,1-2H3,(H,19,23)(H,20,22)/t15-,16-,17-/m0/s1	CC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CC(=O)NCC2=CC(=CC=C2)OC	350.410	C18H26N2O5	QHWKOKDSIMAAGX-ULQDDVLXSA-N				lincs	LSM-10525;	;formula	C18H26N2O5
chebi:129804				1-[(2S,3S)-2-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(3-pyridinyl)ethanone		C25H29N3O4	InChI=1S/C25H29N3O4/c29-15-21-23(19-6-2-1-3-7-19)25(28(21)24(31)20-8-11-32-12-9-20)16-27(17-25)22(30)13-18-5-4-10-26-14-18/h1-7,10,14,20-21,23,29H,8-9,11-13,15-17H2/t21-,23+/m1/s1	C1COCCC1C(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)CC4=CN=CC=C4)C5=CC=CC=C5)CO	435.516	NBXDACJPDTYBQC-GGAORHGYSA-N				lincs	LSM-41355;	;formula	C25H29N3O4
chebi:43960		chebi:43958	chebi:39047		2,2'-[(2-amino-2-oxoethyl)imino]diacetic acid		N-carbamoylmethyliminodi(acetic acid)	2,2'-[(2-amino-2-oxoethyl)imino]diacetic acid	(CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID	QZTKDVCDBIDYMD-UHFFFAOYSA-N	C6H10N2O5	N-(2-amino-2-oxoethyl)-N-(carboxymethyl)glycine	carbamoylmethylaminodiacetic acid	190.15408	InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)	NC(=O)CN(CC(O)=O)CC(O)=O	N-(2-acetamido)iminodiacetic acid		chebi:35692	chebi:50665		cas	26239-55-4;	;pdbechem	MHA;	;gmelin	1527234;	;formula	C6H10N2O5	190.15408;	;beilstein	1787181;	;drugbank	DB02810;	;reaxys	1787181
chebi:31260				oxybuprocaine hydrochloride		Novesina	Lacrimin	Cebesine	oxybuprocaine monohydrochloride	benoxinate HCl	2-[(4-amino-3-butoxybenzoyl)oxy]-N,N-diethylethanaminium chloride	Novesine	benoxinate monohydrochloride	C17H29ClN2O3	PRGUDWLMFLCODA-UHFFFAOYSA-N	InChI=1S/C17H28N2O3.ClH/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3;/h8-9,13H,4-7,10-12,18H2,1-3H3;1H	Conjuncain	oxybuprocaine HCl	Benoxil	2-(diethylamino)ethyl 4-amino-3-butoxybenzoate hydrochloride	Novesin	[Cl-].CCCCOc1cc(ccc1N)C(=O)OCC[NH+](CC)CC	344.87700				cas	5987-82-6;	;drugbank	DB00892;	;kegg	D01768;	;reaxys	3748200;	;formula	C17H29ClN2O3
chebi:120172				2-[(2S,3R,6S)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		305.326	C16H19NO5	GVTOYTHYWUUIIC-MGPQQGTHSA-N	InChI=1S/C16H19NO5/c1-21-15(19)9-12-7-8-13(14(10-18)22-12)17-16(20)11-5-3-2-4-6-11/h2-8,12-14,18H,9-10H2,1H3,(H,17,20)/t12-,13-,14-/m1/s1	COC(=O)C[C@H]1C=C[C@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2		chebi:22702		lincs	LSM-31615;	;formula	C16H19NO5
chebi:61130				hydroxy-L-isoleucine		hydroxy-L-isoleucines		chebi:24662		formula	
chebi:10151				undecaprenyldiphospho-[N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-glutaminyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine]n		C55H91O7P2(C40H64N8O21)n		chebi:28407		kegg	G10557	C11827;	;formula	C55H91O7P2(C40H64N8O21)n
chebi:107710				N-butan-2-yl-2-[[3-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-4-oxo-2-quinazolinyl]thio]acetamide		477.581	C25H27N5O3S	CCC(C)NC(=O)CSC1=NC2=CC=CC=C2C(=O)N1C3=C(N(N(C3=O)C4=CC=CC=C4)C)C	InChI=1S/C25H27N5O3S/c1-5-16(2)26-21(31)15-34-25-27-20-14-10-9-13-19(20)23(32)29(25)22-17(3)28(4)30(24(22)33)18-11-7-6-8-12-18/h6-14,16H,5,15H2,1-4H3,(H,26,31)	FCOHQHTYBGXQSU-UHFFFAOYSA-N				lincs	LSM-19089;	;formula	C25H27N5O3S
chebi:70753				beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc		Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta	alpha-L-fucosyl-(1->4)-[alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosamine	beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc	HYVMACANQXFITI-FFTXTBMESA-N	beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosamine	InChI=1S/C40H68N2O29/c1-9-19(49)23(53)26(56)37(61-9)67-30-15(7-45)63-35(60)17(41-11(3)47)32(30)69-40-29(59)34(22(52)14(6-44)65-40)71-36-18(42-12(4)48)33(70-38-27(57)24(54)20(50)10(2)62-38)31(16(8-46)66-36)68-39-28(58)25(55)21(51)13(5-43)64-39/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/t9-,10-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-,37-,38-,39-,40-/m0/s1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-fucopyranosyl-(1->4)-{alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)}-2-acetamido-2-deoxy-beta-D-glucopyranose	6-deoxy-alpha-L-galactopyranosyl-(1->4)-{6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)}-2-acetamido-2-deoxy-beta-D-glucopyranose	1040.96390	C40H68N2O29	Galb1-4(Fuca1-3)GlcNAcb1-3Galb1-3(Fuca1-4)GlcNAcb				pmid	19443021	25568069;	;formula	C40H68N2O29
chebi:53032				henicosaprenyl diphosphate		heneicosaprenyl diphosphate	InChI=1S/C105H172O7P2/c1-85(2)43-23-44-86(3)45-24-46-87(4)47-25-48-88(5)49-26-50-89(6)51-27-52-90(7)53-28-54-91(8)55-29-56-92(9)57-30-58-93(10)59-31-60-94(11)61-32-62-95(12)63-33-64-96(13)65-34-66-97(14)67-35-68-98(15)69-36-70-99(16)71-37-72-100(17)73-38-74-101(18)75-39-76-102(19)77-40-78-103(20)79-41-80-104(21)81-42-82-105(22)83-84-111-114(109,110)112-113(106,107)108/h43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83H,23-42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84H2,1-22H3,(H,109,110)(H2,106,107,108)	BZGGMKNQGHICEP-UHFFFAOYSA-N	C105H172O7P2	1608.43250	3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83-henicosamethyltetraoctaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82-henicosaen-1-yl trihydrogen diphosphate	[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C		chebi:37531		formula	C105H172O7P2
chebi:102920				2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[oxo(pyridin-4-yl)methyl]amino]-2-oxanyl]acetic acid		C14H18N2O5	C1C[C@H]([C@@H](O[C@@H]1CC(=O)O)CO)NC(=O)C2=CC=NC=C2	294.304	PLQUATFCVTZMJC-TUAOUCFPSA-N	InChI=1S/C14H18N2O5/c17-8-12-11(2-1-10(21-12)7-13(18)19)16-14(20)9-3-5-15-6-4-9/h3-6,10-12,17H,1-2,7-8H2,(H,16,20)(H,18,19)/t10-,11+,12-/m0/s1				lincs	LSM-14266;	;formula	C14H18N2O5
chebi:98170				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide		471.593	C25H37N5O4	COC1=CC=C(C=C1)C2=CN(N=N2)CC[C@H]3CC[C@H]([C@@H](O3)CO)NC(=O)CCN4CCCCC4	CTEVGNUGMCZMIF-AKFKNWHVSA-N	InChI=1S/C25H37N5O4/c1-33-20-7-5-19(6-8-20)23-17-30(28-27-23)16-11-21-9-10-22(24(18-31)34-21)26-25(32)12-15-29-13-3-2-4-14-29/h5-8,17,21-22,24,31H,2-4,9-16,18H2,1H3,(H,26,32)/t21-,22-,24+/m1/s1				lincs	LSM-9549;	;formula	C25H37N5O4
chebi:63906				cholest-5-en-3-one		[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	cholestenone	cholest-5-en-3-one	5-cholesten-3-one	GGCLNOIGPMGLDB-GYKMGIIDSA-N	oxidized cholesterol	Delta(5)-cholestenone	C27H44O	384.63770	cholesterone	InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,22-25H,6-8,10-17H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1		chebi:47907		cas	601-54-7;	;reaxys	2224118;	;formula	C27H44O;	;pmid	21208358
chebi:67204				carboxynorspermidine		(2S)-2-amino-4-[(3-aminopropyl)amino]butanoic acid	NCCCNCC[C@H](N)C(O)=O	175.22880	C7H17N3O2	KFJYMJZJSUORBX-LURJTMIESA-N	InChI=1S/C7H17N3O2/c8-3-1-4-10-5-2-6(9)7(11)12/h6,10H,1-5,8-9H2,(H,11,12)/t6-/m0/s1		chebi:83822		kegg	C18174;	;pmid	7812450;	;formula	C7H17N3O2
chebi:78892				fatty acid anion 19:0		C19H37O2	[O-]C([*])=O	297.4959		chebi:57560	chebi:58953		formula	C19H37O2
chebi:25979				phenylacetonitrile		C8H7N	Benzyl cyanide	117.14792	(cyanomethyl)benzene	2-phenylacetonitrile	N#CCc1ccccc1	alpha-cyanotoluene	alpha-tolunitrile	phenylacetonitrile	benzyl cyanide	InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2	benzyl nitrile	SUSQOBVLVYHIEX-UHFFFAOYSA-N	benzeneacetonitrile		chebi:18379		um-bbd_compid	c0647;	;kegg	C16074;	;formula	C8H7N;	;gmelin	68893;	;cas	140-29-4;	;drugbank	DB04817;	;beilstein	385941;	;pmid	20411403	21452001	20882316	19215138	21377400	12770022	20490899;	;knapsack	C00007674;	;reaxys	385941
chebi:131345				methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate		InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3	C1(C(=C(NC(=C1[N+](=O)[O-])C)C)C(OC)=O)C=2C(=CC=CC2)C(F)(F)F	methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate	C16H15F3N2O4	ZFLWDHHVRRZMEI-UHFFFAOYSA-N	356.297		chebi:25248		formula	C16H15F3N2O4
chebi:83941				N-acetyl-D-muramoyl-L-alaninate		C14H23N2O9	N-acetyl-D-muramoyl-L-alanine	InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/p-1/t5-,6+,8+,9+,10+,11+,14?/m0/s1	363.34100	2-acetamido-3-O-[(2R)-1-{[(1S)-1-carboxylatoethyl]amino}-1-oxopropan-2-yl]-2-deoxy-D-glucopyranose	ICMUIFDBEVJCQA-HAFAVUGZSA-M	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C([O-])=O		chebi:63551	chebi:36059		formula	C14H23N2O9
chebi:67410				p-hydroxybenzyl alcohol		4-(hydroxymethyl)phenol	C7H8O2	4-hydroxybenzyl alcohol	OCc1ccc(O)cc1	124.13720	p-Methylolphenol	BVJSUAQZOZWCKN-UHFFFAOYSA-N	InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2		chebi:22743		cas	623-05-2;	;kegg	C17467;	;pmid	21500777;	;formula	C7H8O2;	;reaxys	1858967
chebi:66309				rocaglamide		DAPAQENNNINUPW-IDAMAFBJSA-N	COc1ccc(cc1)[C@@]12Oc3cc(OC)cc(OC)c3[C@]1(O)[C@H](O)[C@@H]([C@H]2c1ccccc1)C(=O)N(C)C	InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1	C29H31NO7	(-)-(1alpha,2alpha,3beta,3abeta,8bbeta)-2,3,3a,8b-tetrahydro-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-1H-cyclopenta(b)benzofuran-2-carboxamide	505.55890	(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxamide		chebi:25235	chebi:29347		cas	84573-16-0;	;patent	US2009082371;	;pmid	20685036	21417924	22283818	20706274;	;formula	C29H31NO7;	;reaxys	4219080
chebi:35931				delta-amino acid		delta-amino acids		chebi:83820		formula	
chebi:82256				ANTU		C11H10N2S	alpha-Naphthylthiourea	NC(=S)Nc1cccc2ccccc12	InChI=1S/C11H10N2S/c12-11(14)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H3,12,13,14)	202.27600	PIVQQUNOTICCSA-UHFFFAOYSA-N				cas	86-88-4;	;kegg	C19136;	;formula	C11H10N2S
chebi:51240				propidium iodide		InChI=1S/C27H33N4.2HI/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20;;/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3;2*1H/q+1;;/p-1	XJMOSONTPMZWPB-UHFFFAOYSA-M	[I-].[I-].CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12	668.39460	3,8-diamino-5-(3-(diethylmethylammonio)propyl)-6-phenylphenanthridinium diiodide	propidium diiodide	3,8-diamino-5-{3-[diethyl(methyl)ammonio]propyl}-6-phenylphenanthridinium diiodide	C27H34I2N4				cas	25535-16-4;	;beilstein	3843838;	;formula	C27H34I2N4
chebi:77300				1-(Z)-alk-1-enyl-2-oleoyl-sn-glycero-3-phosphoserine(1-)		1-O-(1Z)-alkenyl-2-oleoyl-sn-phosphatidylserine(1-)	1-O-(1Z)-alkenyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphoserine	1-O-(1Z)-alkenyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphoserine(1-)	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](CO\\C=C/[*])COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O	1-O-(Z)-alk-1-enyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphoserine(1-)	C26H46NO9PR		chebi:77299	chebi:75154		formula	C26H46NO9PR
chebi:114696				N-cyclohexyl-3-(3-methoxyphenyl)-4,5-dihydroisoxazole-5-carboxamide		302.369	InChI=1S/C17H22N2O3/c1-21-14-9-5-6-12(10-14)15-11-16(22-19-15)17(20)18-13-7-3-2-4-8-13/h5-6,9-10,13,16H,2-4,7-8,11H2,1H3,(H,18,20)	GOKNYOHQPLPAOF-UHFFFAOYSA-N	COC1=CC=CC(=C1)C2=NOC(C2)C(=O)NC3CCCCC3	C17H22N2O3		chebi:51683		lincs	LSM-26158;	;formula	C17H22N2O3
chebi:98152				2-fluoro-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		479.567	DHNAZJFKQHWVTC-MRUHUIDDSA-N	C23H30FN3O5S	InChI=1S/C23H30FN3O5S/c1-15-12-25-16(2)14-32-20-11-17(26-33(29,30)22-8-6-5-7-19(22)24)9-10-18(20)23(28)27(3)13-21(15)31-4/h5-11,15-16,21,25-26H,12-14H2,1-4H3/t15-,16+,21-/m0/s1	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-9531;	;formula	C23H30FN3O5S
chebi:88823				14R,15S-EpETrE		InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-/t18-,19+/m0/s1	C20H32O3	14R,15S-Epoxy-5Z,8Z,11Z-eicosatrienoate	(5Z,8Z,11Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid	14(S),15(R)-Epoxy-(5Z,8Z,11Z)-eicosatrienoate	JBSCUHKPLGKXKH-LLZJRKGESA-N	14R,15S-Epoxy-5Z,8Z,11Z-eicosatrienoic acid	O1[C@H]([C@H]1C/C=C\\C/C=C\\C/C=C\\CCCC(O)=O)CCCCC	14(S),15(R)-EET	14(S),15(R)-Epoxy-(5Z,8Z,11Z)-eicosatrienoic acid	320.467		chebi:64007		cas	98103-48-1;	;hmdb	HMDB02283;	;pmid	12361727	21359215	12749593	1650001;	;formula	C20H32O3
chebi:130696				(6S,7S,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		461.554	COC1=CC=CC(=C1)NC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCCC5	ACZHHJQQIHGUIJ-MZKUHISZSA-N	InChI=1S/C27H31N3O4/c1-34-22-9-5-8-21(14-22)28-27(33)29-15-23-26(24(17-31)30(23)25(32)16-29)20-12-10-19(11-13-20)18-6-3-2-4-7-18/h5-6,8-14,23-24,26,31H,2-4,7,15-17H2,1H3,(H,28,33)/t23-,24-,26+/m1/s1	C27H31N3O4				lincs	LSM-42245;	;formula	C27H31N3O4
chebi:86491				spirit blue base		C37H29N3	515.64630	InChI=1S/C37H29N3/c1-4-10-31(11-5-1)38-34-22-16-28(17-23-34)37(29-18-24-35(25-19-29)39-32-12-6-2-7-13-32)30-20-26-36(27-21-30)40-33-14-8-3-9-15-33/h1-27,38-39H	N,N'-[{[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methylene}di(4,1-phenylene)]dianiline	MIIMIZNJMPQNKO-UHFFFAOYSA-N	N(c1ccccc1)c1ccc(cc1)C(=C1C=CC(C=C1)=Nc1ccccc1)c1ccc(Nc2ccccc2)cc1		chebi:24783		cas	22244-16-2;	;reaxys	2792073;	;formula	C37H29N3
chebi:52713				CellTracker red CMTPX 5-isomer		InChI=1S/C42H40ClN3O4/c1-23-20-41(3,4)45(7)34-18-36-32(16-29(23)34)38(33-17-30-24(2)21-42(5,6)46(8)35(30)19-37(33)50-36)28-14-13-27(15-31(28)40(48)49)44-39(47)26-11-9-25(22-43)10-12-26/h9-21H,22H2,1-8H3,(H,48,49)	SRYMYEOAINPJDB-UHFFFAOYSA-N	686.23800	CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(C)c5cc4=C(c3cc2C(C)=CC1(C)C)c1ccc(NC(=O)c2ccc(CCl)cc2)cc1C([O-])=O	5-({[4-(chloromethyl)phenyl]carbonyl}amino)-2-(1,2,2,4,8,10,10,11-octamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-6-yl)benzoate	C42H40ClN3O4				formula	C42H40ClN3O4
chebi:85134				12-(phosphonooxy)octadecanoate(3-)		377.43440	CCCCCCC(CCCCCCCCCCC([O-])=O)OP([O-])([O-])=O	InChI=1S/C18H37O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h17H,2-16H2,1H3,(H,19,20)(H2,21,22,23)/p-3	C18H34O6P	QZULXZYUVCCXJM-UHFFFAOYSA-K	12-(phosphonatooxy)octadecanoate	12-phosphonooxyoctadecanoate		chebi:35757		pmid	12574510;	;formula	C18H34O6P
chebi:19896				3,5-dibromo-4-hydroxybenzamide		GJLXTZOZEHWWTD-UHFFFAOYSA-N	NC(=O)c1cc(Br)c(O)c(Br)c1	3,5-dibromo-4-hydroxybenzamide	InChI=1S/C7H5Br2NO2/c8-4-1-3(7(10)12)2-5(9)6(4)11/h1-2,11H,(H2,10,12)	294.92800	C7H5Br2NO2		chebi:37147	chebi:22702		cas	3037-56-7;	;kegg	C16246;	;reaxys	2579456;	;formula	C7H5Br2NO2
chebi:133593				5'-GUAUGCAUAGGC-3' RNA fragmnt		GpUpApUpGpCpApUpApGpGpC	C115H142N47O82P11	G-U-A-U-G-C-A-U-A-G-G-C	WGZSXPJEJVYOKM-WRKPEDSBSA-N	InChI=1S/C115H142N47O82P11/c116-45-1-6-151(111(184)138-45)95-58(168)57(167)34(223-95)12-211-245(189,190)239-78-42(231-104(67(78)177)160-30-135-54-88(160)144-108(122)148-92(54)181)20-221-255(209,210)244-80-44(233-106(69(80)179)162-32-137-56-90(162)146-110(124)150-94(56)183)22-220-254(207,208)242-77-41(230-102(66(77)176)158-28-133-52-83(120)127-25-130-86(52)158)19-218-249(197,198)237-73-37(226-98(62(73)172)154-9-4-48(165)141-114(154)187)15-214-251(201,202)240-75-39(228-100(64(75)174)156-26-131-50-81(118)125-23-128-84(50)156)17-216-247(193,194)235-71-35(224-96(60(71)170)152-7-2-46(117)139-112(152)185)14-213-253(205,206)243-79-43(232-105(68(79)178)161-31-136-55-89(161)145-109(123)149-93(55)182)21-219-250(199,200)238-74-38(227-99(63(74)173)155-10-5-49(166)142-115(155)188)16-215-252(203,204)241-76-40(229-101(65(76)175)157-27-132-51-82(119)126-24-129-85(51)157)18-217-248(195,196)236-72-36(225-97(61(72)171)153-8-3-47(164)140-113(153)186)13-212-246(191,192)234-70-33(11-163)222-103(59(70)169)159-29-134-53-87(159)143-107(121)147-91(53)180/h1-10,23-44,57-80,95-106,163,167-179H,11-22H2,(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H2,116,138,184)(H2,117,139,185)(H2,118,125,128)(H2,119,126,129)(H2,120,127,130)(H,140,164,186)(H,141,165,187)(H,142,166,188)(H3,121,143,147,180)(H3,122,144,148,181)(H3,123,145,149,182)(H3,124,146,150,183)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-/m1/s1	3835.340	OC[C@H]1O[C@@H](N2C=3N=C(NC(C3N=C2)=O)N)[C@@H]([C@@H]1OP(OC[C@H]4O[C@@H](N5C(NC(C=C5)=O)=O)[C@@H]([C@@H]4OP(OC[C@H]6O[C@@H](N7C8=NC=NC(=C8N=C7)N)[C@@H]([C@@H]6OP(OC[C@H]9O[C@@H](N%10C(NC(C=C%10)=O)=O)[C@@H]([C@@H]9OP(OC[C@H]%11O[C@@H](N%12C=%13N=C(NC(C%13N=C%12)=O)N)[C@@H]([C@@H]%11OP(OC[C@H]%14O[C@@H](N%15C(N=C(C=C%15)N)=O)[C@@H]([C@@H]%14OP(OC[C@H]%16O[C@@H](N%17C%18=NC=NC(=C%18N=C%17)N)[C@@H]([C@@H]%16OP(OC[C@H]%19O[C@@H](N%20C(NC(C=C%20)=O)=O)[C@@H]([C@@H]%19OP(OC[C@H]%21O[C@@H](N%22C%23=NC=NC(=C%23N=C%22)N)[C@@H]([C@@H]%21OP(OC[C@H]%24O[C@@H](N%25C=%26N=C(NC(C%26N=C%25)=O)N)[C@@H]([C@@H]%24OP(OC[C@H]%27O[C@@H](N%28C=%29N=C(NC(C%29N=C%28)=O)N)[C@@H]([C@@H]%27OP(OC[C@H]%30O[C@@H](N%31C(N=C(C=C%31)N)=O)[C@@H]([C@@H]%30O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O				pmid	27593161;	;formula	C115H142N47O82P11
chebi:44027				menaquinone-8		vitamin MK 8	menaquinone-8	vitamin K2(40)	C51H72O2	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=O	menaquinone MK8	2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]naphthalene-1,4-dione	717.11620	LXKDFTDVRVLXFY-WQWYCSGDSA-N	InChI=1S/C51H72O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+	MK 8	menaquinone 8	(all-E)-2-methyl-3-(3,7,11,15,19,23,27,31-octamethyl-2,6,10,14,18,22,26,30-dotriacontaoctaenyl)-1,4-naphthalenedione		chebi:16374		cas	523-38-6;	;pdbechem	MQ8;	;reaxys	1899230	2514221;	;formula	C51H72O2;	;metacyc	CPD-9728
chebi:84613				8-(6-aminohexylamino)-cAMP		8-(6-aminohexylamino)adenosine cyclic 3',5'-phosphate	8-(6-aminohexylamino)-3',5'-cyclic AMP	8-AHA-cAMP	8-(6-aminohexylamino)-cyclic AMP	443.39470	WCWLOZYNRVLFOG-SDBHATRESA-N	InChI=1S/C16H26N7O6P/c17-5-3-1-2-4-6-19-16-22-10-13(18)20-8-21-14(10)23(16)15-11(24)12-9(28-15)7-27-30(25,26)29-12/h8-9,11-12,15,24H,1-7,17H2,(H,19,22)(H,25,26)(H2,18,20,21)/t9-,11-,12-,15-/m1/s1	(4aR,6R,7R,7aS)-6-{6-amino-8-[(6-aminohexyl)amino]-9H-purin-9-yl}-2,7-dihydroxytetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one	NCCCCCCNc1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O	C16H26N7O6P		chebi:19834		reaxys	1195802;	;formula	C16H26N7O6P;	;pmid	24605759
chebi:7061		chebi:31878		myxochelin B		403.42900	N-{(2S)-1-amino-6-[(2,3-dihydroxybenzoyl)amino]hexan-2-yl}-2,3-dihydroxybenzamide	C20H25N3O6	InChI=1S/C20H25N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,24-27H,1-2,5,10-11,21H2,(H,22,28)(H,23,29)/t12-/m0/s1	NC[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O	QTARRKFUMCSVOF-LBPRGKRZSA-N		chebi:22702		kegg	C12221;	;pmid	18498160	15678426;	;formula	C20H25N3O6;	;reaxys	8044180
chebi:65565				callophycol A		[H][C@]12CCC(=C)[C@@H](Cc3cc(Br)cc(Br)c3O)[C@]1(C)CC[C@@H](Br)[C@]2(C)CCC(Br)C(C)(C)Cl	2,4-dibromo-6-{[(1R,4aS,5R,6R,8aS)-6-bromo-5-(3-bromo-4-chloro-4-methylpentyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]methyl}phenol	InChI=1S/C26H35Br4ClO/c1-15-6-7-20-25(4,18(15)13-16-12-17(27)14-19(28)23(16)32)10-9-22(30)26(20,5)11-8-21(29)24(2,3)31/h12,14,18,20-22,32H,1,6-11,13H2,2-5H3/t18-,20+,21?,22-,25+,26-/m1/s1	C26H35Br4ClO	718.62400	RWUQIKIJRXVZFL-ZSCBFHBVSA-N				chemspider	27023094;	;reaxys	11167769;	;formula	C26H35Br4ClO;	;pmid	17715978
chebi:92725				3-imidazo[1,2-a]pyridinyl(diphenyl)methanol		C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CN=C4N3C=CC=C4)O	InChI=1S/C20H16N2O/c23-20(16-9-3-1-4-10-16,17-11-5-2-6-12-17)18-15-21-19-13-7-8-14-22(18)19/h1-15,23H	300.355	C20H16N2O	SNLLYSRKOQFTLF-UHFFFAOYSA-N				lincs	LSM-2914;	;formula	C20H16N2O
chebi:58212				dUTP(3-)		2'-deoxy-5'-O-[({[(hydroxyphosphinato)oxy]phosphinato}oxy)phosphinato]uridine	InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1	dUTP trianion	C9H12N2O14P3	465.11790	2'-deoxyuridine 5'-triphosphate(3-)	O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1ccc(=O)[nH]c1=O	2'-deoxyuridine 5'-triphosphate trianion	AHCYMLUZIRLXAA-SHYZEUOFSA-K				formula	C9H12N2O14P3
chebi:4360				Dehydrocycloguanandin		C18H14O4	InChI=1S/C18H14O4/c1-18(2)9-8-10-6-7-11-15(20)14-12(19)4-3-5-13(14)21-17(11)16(10)22-18/h3-9,19H,1-2H3	294.302	WTSFSOWKXDTLJX-UHFFFAOYSA-N	CC1(C)Oc2c(C=C1)ccc1c2oc2cccc(O)c2c1=O	Dehydrocycloguanandin		chebi:71238		cas	17623-63-1;	;kegg	C10055;	;knapsack	C00002945;	;formula	C18H14O4
chebi:110494				2-[(1S,3R,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCCC5=CC=CC=C5	519.565	OEYUNRREIFVABF-HAGKMHAYSA-N	InChI=1S/C29H30FN3O5/c30-23-8-4-5-9-24(23)33-29(36)32-19-10-11-25-21(14-19)22-15-20(37-26(17-34)28(22)38-25)16-27(35)31-13-12-18-6-2-1-3-7-18/h1-11,14,20,22,26,28,34H,12-13,15-17H2,(H,31,35)(H2,32,33,36)/t20-,22+,26+,28-/m1/s1	C29H30FN3O5				lincs	LSM-21941;	;formula	C29H30FN3O5
chebi:23276				cis-14-hydroxy-10,13-dioxo-7-heptadecenoic acid L-aspartate ester		(7Z,14Xi)-14-[(S)-3-amino-3-carboxy-propanoyl]oxy-10,13-dioxo-7-heptadecenoic acid	cis-14-hydroxy-10,13-dioxo-7-heptadecenoic acid L-aspartate ester	barley lipid transfer protein modification		chebi:83822		formula	
chebi:115139				N-[(4R,7R,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		OTCOGNWSMBTRMR-XCGNWRKASA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3	C24H35N3O5	445.553	InChI=1S/C24H35N3O5/c1-15-12-27(23(29)10-18-6-7-18)16(2)14-32-21-9-8-19(25-17(3)28)11-20(21)24(30)26(4)13-22(15)31-5/h8-9,11,15-16,18,22H,6-7,10,12-14H2,1-5H3,(H,25,28)/t15-,16-,22-/m1/s1		chebi:24995		lincs	LSM-26600;	;formula	C24H35N3O5
chebi:78173				1-linoleoylglycerone 3-phosphate		C21H37O7P	AHOBMSZBVSJMAH-HZJYTTRNSA-N	2-oxo-3-(phosphonooxy)propyl (9Z,12Z)-octadeca-9,12-dienoate	InChI=1S/C21H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10H,2-5,8,11-19H2,1H3,(H2,24,25,26)/b7-6-,10-9-	432.48800	1-(9Z,12Z)-octadecadienoylglycerone 3-phosphate	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OCC(=O)COP(O)(O)=O		chebi:15835		formula	C21H37O7P
chebi:58442				pyrroloquinoline quinone(3-)		InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)/p-3	MMXZSJMASHPLLR-UHFFFAOYSA-K	327.18220	pyrroloquinoline quinone	pyrroloquinoline quinone trianion	C14H3N2O8	4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate	[O-]C(=O)c1cc(C([O-])=O)c-2c(n1)C(=O)C(=O)c1cc([nH]c-21)C([O-])=O		chebi:27092		gmelin	342621;	;formula	C14H3N2O8
chebi:89392				PG(18:1(11Z)/20:3(8Z,11Z,14Z))		1-Vaccenoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(38:4)	1-Vaccenoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoglycerol	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid	799.068	InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22,24,41-42,45-46H,3-10,12,15,18,20-21,23,25-40H2,1-2H3,(H,49,50)/b13-11-,16-14-,19-17-,24-22-/t41-,42+/m0/s1	Phosphatidylglycerol(18:1w7/20:3w6)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	PG(18:1w7/20:3w6)	GPG(18:1n7/20:3n6)	1-(11Z-Octadecenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-glycerol)	Phosphatidylglycerol(18:1/20:3)	C44H79O10P	GPG(38:4)	PG(18:1/20:3)	GPG(18:1w7/20:3w6)	Phosphatidylglycerol(18:1n7/20:3n6)	PG(18:1n7/20:3n6)	PG(38:4)	GPG(18:1/20:3)	SXQSRHPWOYLKTL-ZYJQSYMOSA-N		chebi:17517		hmdb	HMDB10624;	;pmid	20671299;	;formula	C44H79O10P
chebi:103311				LSM-14655		InChI=1S/C25H33N3O4/c1-2-7-16-10-11-19-22-21(25(32)26-12-4-3-5-13-26)18(15-29)20(14-27(19)23(16)30)28(22)24(31)17-8-6-9-17/h2,7,10-11,17-18,20-22,29H,3-6,8-9,12-15H2,1H3/t18-,20-,21+,22+/m1/s1	RGMNVADEAWNQHQ-YJMBLLCNSA-N	439.548	CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3C(=O)C4CCC4)CN2C1=O)CO)C(=O)N5CCCCC5	C25H33N3O4				lincs	LSM-14655;	;formula	C25H33N3O4
chebi:99001				N-[(4S,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	484.589	C26H36N4O5	InChI=1S/C26H36N4O5/c1-16-12-30(13-19-6-7-19)17(2)15-34-23-9-8-20(27-25(31)22-10-18(3)35-28-22)11-21(23)26(32)29(4)14-24(16)33-5/h8-11,16-17,19,24H,6-7,12-15H2,1-5H3,(H,27,31)/t16-,17-,24-/m0/s1	VFFXTZRIOLHXNX-UAVUOLJFSA-N		chebi:24995		lincs	LSM-10380;	;formula	C26H36N4O5
chebi:101540				4-chloro-N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		C23H32Cl2N2O4S	503.484	JYNGQINEBKOLSY-BSRJHKFKSA-N	C[C@@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC	InChI=1S/C23H32Cl2N2O4S/c1-17(13-27(18(2)16-28)14-19-7-5-6-8-22(19)25)23(31-4)15-26(3)32(29,30)21-11-9-20(24)10-12-21/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18-,23-/m0/s1		chebi:35358		lincs	LSM-12903;	;formula	C23H32Cl2N2O4S
chebi:95967				4-fluoro-N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		592.702	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	NAXOUWLFRBOFLI-DVHCVUMVSA-N	InChI=1S/C28H33FN2O7S2/c1-19-16-31(20(2)18-32)40(35,36)28-14-9-21(24-7-5-6-8-25(24)37-4)15-26(28)38-27(19)17-30(3)39(33,34)23-12-10-22(29)11-13-23/h5-15,19-20,27,32H,16-18H2,1-4H3/t19-,20-,27+/m1/s1	C28H33FN2O7S2		chebi:35358		lincs	LSM-7346;	;formula	C28H33FN2O7S2
chebi:85613				2-bromo-2-\{[(4-methylphenyl)sulfonyl]methyl\}-1-indanone		379.26800	InChI=1S/C17H15BrO3S/c1-12-6-8-14(9-7-12)22(20,21)11-17(18)10-13-4-2-3-5-15(13)16(17)19/h2-9H,10-11H2,1H3	XPXBWHGWVJYCKM-UHFFFAOYSA-N	2-bromo-2-[(4-methylbenzene-1-sulfonyl)methyl]-2,3-dihydro-1H-inden-1-one	Cc1ccc(cc1)S(=O)(=O)CC1(Br)Cc2ccccc2C1=O	NSC 280891	C17H15BrO3S		chebi:51843	chebi:24789		cas	72848-61-4;	;reaxys	2390636;	;formula	C17H15BrO3S;	;pmid	18204818
chebi:28251		chebi:19977	chebi:1469		3-carboxymethylmuconic acid		InChI=1S/C8H8O6/c9-6(10)2-1-5(3-7(11)12)4-8(13)14/h1-3H,4H2,(H,9,10)(H,11,12)(H,13,14)	C8H8O6	YISIGATXJQLDCC-UHFFFAOYSA-N	3-(carboxymethyl)hexa-2,4-dienedioic acid	3-Carboxymethylmuconate	[H]C(=CC(CC(O)=O)=C([H])C(O)=O)C(O)=O	200.14550		chebi:27093		kegg	C05592;	;formula	C8H8O6
chebi:65451				aspergillide B		254.32210	C14H22O4	FDJDTDDUDZAAFP-NPZYAQMBSA-N	(1S,5S,9E,11R,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one	InChI=1S/C14H22O4/c1-10-5-3-2-4-6-11-7-8-12(15)13(18-11)9-14(16)17-10/h4,6,10-13,15H,2-3,5,7-9H2,1H3/b6-4+/t10-,11-,12-,13-/m0/s1	[H][C@@]12CC[C@H](O)[C@]([H])(CC(=O)O[C@@H](C)CCC\\C=C\\1)O2		chebi:37407	chebi:25106	chebi:35681		pmid	21064045	22356535	21370350	21207589	19661704;	;formula	C14H22O4;	;reaxys	15805984
chebi:76220				omega-hydroxytriacontanoic acid		OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	30-hydroxytriacontanoic acid	omega-hydroxymelissic acid	IRPZBVZGZKVXHG-UHFFFAOYSA-N	30-hydroxymelissic acid	C30H60O3	InChI=1S/C30H60O3/c31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30(32)33/h31H,1-29H2,(H,32,33)	468.79560		chebi:27283	chebi:59202	chebi:10615		reaxys	1805770;	;formula	C30H60O3;	;lipid_maps_instance	LMFA01050221
chebi:3211				bulbocapnine		COc1ccc2C[C@@H]3N(C)CCc4cc5OCOc5c(c34)-c2c1O	LODGIKWNLDQZBM-LBPRGKRZSA-N	InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/t12-/m0/s1	C19H19NO4	(7aS)-11-methoxy-7-methyl-6,7,7a,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-12-ol	325.35850		chebi:35618		wikipedia	Bulbocapnine;	;kegg	C09367;	;formula	C19H19NO4;	;cas	298-45-3;	;pmid	21908684	13878182	932983	9270381	21475122	9593514	241025;	;knapsack	C00001824;	;reaxys	94758
chebi:5602				Haemocorin		C32H34O14	642.605	FNZZYRONWCJZTM-CXWOCMNWSA-N	InChI=1S/C32H34O14/c1-42-17-9-14-10-18(24(36)22-15(13-5-3-2-4-6-13)7-8-16(21(14)22)23(17)35)43-31-29(41)27(39)30(20(12-34)45-31)46-32-28(40)26(38)25(37)19(11-33)44-32/h2-10,19-20,25-35,37-41H,11-12H2,1H3/t19-,20-,25-,26+,27-,28-,29-,30-,31-,32+/m1/s1	COc1cc2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)c3c(ccc(c1O)c23)-c1ccccc1	Haemocorin				cas	11034-94-9;	;kegg	C09932;	;knapsack	C00002994;	;formula	C32H34O14
chebi:64628				somatostatin		C76H104N18O19S2	NHXLMOGPVYXJNR-ATOGVRKGSA-N	Somatostatin-1	Ala-Gly-cyclo-[Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys]	C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H](C)O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N	somatostatin	L-alanylglycyl-L-cysteinyl-L-lysyl-L-asparaginyl-L-phenylalanyl-L-phenylalanyl-L-tryptophyl-L-lysyl-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-L-cysteine cyclic (3-14) disulfide	somatostatine	1637.87800	somatostatina	Synthetic growth hormone release-inhibiting hormone	InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42+,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1	Somatostatin-14	somatostatinum	L-alanyl-N-[(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-4-carboxy-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontan-37-yl]glycinamide		chebi:24533	chebi:25905		wikipedia	Somatostatin;	;lincs	LSM-5326;	;kegg	C16022	D07431;	;hmdb	HMDB13072;	;formula	C76H104N18O19S2;	;cas	38916-34-6;	;pmid	22483686	21922516	22129035	22147011	22251942	22509294;	;reaxys	10148626
chebi:18337		chebi:59550	chebi:2032	chebi:20546	chebi:12108		5-amino-6-(5-phospho-beta-D-ribosylamino)uracil		LZEXYCAGPMYXLX-UMMCILCDSA-N	N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-beta-D-ribofuranosylamine 5-(dihydrogen phosphate)	5-Amino-6-(ribosylamino)-2,4-(1H,3H)-pyrimidinedione 5'-phosphate	N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine	5-Amino-6-(5'-phosphoribosylamino)uracil	C9H15N4O9P	354.21060	Nc1c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[nH]c(=O)[nH]c1=O	5-Amino-6-(5-phosphoribosylamino)uracil	InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/t2-,4-,5-,8-/m1/s1				kegg	C01268;	;knapsack	C00019665;	;formula	354.21060	C9H15N4O9P
chebi:123805				4-(dimethylamino)-N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		548.759	C30H52N4O5	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	InChI=1S/C30H52N4O5/c1-22-19-34(23(2)21-35)30(37)26-18-25(32(6)7)14-15-27(26)39-24(3)12-9-10-17-38-28(22)20-33(8)29(36)13-11-16-31(4)5/h14-15,18,22-24,28,35H,9-13,16-17,19-21H2,1-8H3/t22-,23+,24-,28-/m1/s1	FCDOAUZTELHSSL-GFXAMXPBSA-N		chebi:24995		lincs	LSM-35247;	;formula	C30H52N4O5
chebi:28920		chebi:7213	chebi:21541		N-acetyl-alpha-D-muramoyl-L-alanine		ICMUIFDBEVJCQA-GFBFODDVSA-N	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O	InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/t5-,6+,8+,9+,10+,11+,14-/m0/s1	C14H24N2O9	N-Acetylmuramoyl-Ala	2-acetamido-3-O-[2-(L-alaninocarboxy)ethyl]-2-deoxy-alpha-D-glucose	364.34840	N-Acetyl-D-muramoyl-L-alanine		chebi:84933		kegg	C02999;	;metacyc	CPD-15184;	;formula	C14H24N2O9
chebi:128031				LSM-39587		KKWAEGUSNQIREC-XXBFSGCESA-N	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20-,21-,22+/m0/s1	C25H35N3O6	C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC	473.563		chebi:24995		lincs	LSM-39587;	;formula	C25H35N3O6
chebi:129349				N-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-cyclopropyl-N-methylacetamide		C25H36N2O5S	InChI=1S/C25H36N2O5S/c1-17-14-27(18(2)16-28)33(30,31)24-11-10-21(20-6-4-5-7-20)13-22(24)32-23(17)15-26(3)25(29)12-19-8-9-19/h6,10-11,13,17-19,23,28H,4-5,7-9,12,14-16H2,1-3H3/t17-,18-,23+/m0/s1	KQHBUOPQWHUOND-IUKKYPGJSA-N	476.631	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)CC4CC4)[C@@H](C)CO		chebi:35618		lincs	LSM-40900;	;formula	C25H36N2O5S
chebi:86524				N-(heneicosanoyl)-[(4E,6E)-tetradecasphingadienine]-1-phosphoethanolamine		672.95910	LMERKYHEMVJYIK-UAQQTGBVSA-N	PE-Cer(d14:2(4E,6E)/21:0)	C37H73N2O6P	CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\\C=C\\C=C\\CCCCCCC	2-aminoethyl (2S,3R,4E,6E)-2-(henicosanoylamino)-3-hydroxytetradeca-4,6-dien-1-yl hydrogen phosphate	InChI=1S/C37H73N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-37(41)39-35(34-45-46(42,43)44-33-32-38)36(40)30-28-26-24-22-12-10-8-6-4-2/h24,26,28,30,35-36,40H,3-23,25,27,29,31-34,38H2,1-2H3,(H,39,41)(H,42,43)/b26-24+,30-28+/t35-,36+/m0/s1		chebi:86523		formula	C37H73N2O6P;	;lipid_maps_instance	LMSP03020040
chebi:89770				3-trans,5-cis-Octadienoyl-CoA		YHRBHCTXYJGORE-OHKXNCGGSA-N	887.728	InChI=1S/C30H48N7O16P3S/c1-4-5-6-7-8-9-22(39)57-13-12-32-21(38)10-11-33-28(42)25(41)30(2,3)16-51-56(48,49)53-55(46,47)50-14-20-19(15-54(43,44)45)24(40)29(52-20)37-18-36-23-26(31)34-17-35-27(23)37/h6-9,17-20,24-25,29,40-41H,4-5,10-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b7-6-,9-8+/t19-,20-,24-,25?,29?/m1/s1	S-[(3E,5Z)-3,5-Octadienoate Coenzyme A	N1=CN=C2C(=C1N)N=CN2[C@@H]3O[C@@H]([C@H]([C@H]3O)CP(O)(O)=O)COP(OP(OCC(C(C(NCCC(NCCSC(/C=C/C=C\\CCC)=O)=O)=O)O)(C)C)(=O)O)(=O)O	S-[(3E,5Z)-3,5-Octadienoic acid	S-[(3E,5Z)-3,5-Octadienoate CoA	{[(2S,3S,4R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E,4Z)-octa-2,4-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]methyl}phosphonic acid	S-[(3E,5Z)-3,5-Octadienoate	C30H48N7O16P3S		chebi:26391		cas	214769-63-8;	;hmdb	HMDB02185;	;pmid	9506993	21359215	1495956	513983;	;formula	C30H48N7O16P3S
chebi:102896				N-[(2R,4aS,12aS)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		InChI=1S/C29H35N3O7/c1-32-24-8-7-22(16-27(33)30-19-4-3-5-21(14-19)36-2)39-26(24)17-38-25-9-6-20(15-23(25)29(32)35)31-28(34)18-10-12-37-13-11-18/h3-6,9,14-15,18,22,24,26H,7-8,10-13,16-17H2,1-2H3,(H,30,33)(H,31,34)/t22-,24+,26-/m1/s1	C29H35N3O7	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NC5=CC(=CC=C5)OC	537.605	VRPVHEJOGHTQDQ-KTIWRFAQSA-N		chebi:13248		lincs	LSM-14242;	;formula	C29H35N3O7
chebi:116025				N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C22H35N3O4	405.532	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C)C)OC)C	InChI=1S/C22H35N3O4/c1-7-8-21(26)23-17-9-10-18-19(11-17)29-14-16(3)24(4)12-15(2)20(28-6)13-25(5)22(18)27/h9-11,15-16,20H,7-8,12-14H2,1-6H3,(H,23,26)/t15-,16+,20+/m1/s1	GQKMEBDXNYRVIF-GUXCAODWSA-N		chebi:24995		lincs	LSM-27481;	;formula	C22H35N3O4
chebi:64342				3-hydroxypicolinic acid		BRARRAHGNDUELT-UHFFFAOYSA-N	OC(=O)c1ncccc1O	C6H5NO3	139.10880	3-hydroxypyridine-2-carboxylic acid	3-hydroxy-2-pyridinecarboxylic acid	InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)	HPA		chebi:25384		wikipedia	3-Hydroxypicolinic_acid;	;pdbechem	MHW;	;kegg	C18620;	;hmdb	HMDB13188;	;formula	C6H5NO3;	;cas	874-24-8;	;pmid	5902481	8457722;	;reaxys	118954
chebi:108846				N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		C30H41N5O5	InChI=1S/C30H41N5O5/c1-20-17-35(21(2)19-36)28(37)16-23-15-25(32-29(38)22-11-13-31-14-12-22)9-10-26(23)40-27(20)18-34(3)30(39)33-24-7-5-4-6-8-24/h9-15,20-21,24,27,36H,4-8,16-19H2,1-3H3,(H,32,38)(H,33,39)/t20-,21-,27+/m0/s1	551.678	OBYISRQTVLJVSP-NOMHHCBYSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO		chebi:25529		lincs	LSM-20245;	;formula	C30H41N5O5
chebi:132753				triethanolamine hydrochloride		N,N,N-tris(2-hydroxyethyl)amine hydrochloride	TEA-Hydrochloride	2,2',2''-nitrilotri(ethan-1-ol) hydrochloride	2-hydroxy-N,N-bis(2-hydroxyethyl)ethan-1-aminium chloride	C(CN(CCO)CCO)O.Cl	185.649	Tris(2-hydroxyethyl)ammonium chloride	Triethanolammonium chloride	C6H16ClNO3	2,2',2''-Nitrilotrisethanol hydrochloride	InChI=1S/C6H15NO3.ClH/c8-4-1-7(2-5-9)3-6-10;/h8-10H,1-6H2;1H	2,2',2''-Nitrilotriethanol hydrochloride	tris(2-hydroxyethyl)amine hydrochloride	HHLJUSLZGFYWKW-UHFFFAOYSA-N	triethanolamine monohydrochloride				wikipedia	Triethanolamine;	;cas	637-39-8;	;reaxys	3909940;	;formula	C6H16ClNO3;	;metacyc	CPD0-2430
chebi:63632		chebi:9634		topotecan		topotecane	C23H23N3O5	(4S)-10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione	421.44580	InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1	topotecan	Topotecan	UCFGDBYHRUNTLO-QHCPKHFHSA-N	topotecanum	9-[(dimethylamino)methyl]-10-hydroxy-(4S)-camptothecin	CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O				wikipedia	Topotecan;	;lincs	LSM-5662;	;kegg	C11158	D08618;	;pdbechem	TTC;	;formula	C23H23N3O5;	;patent	EP321122;	;cas	123948-87-8;	;drugbank	DB01030;	;pmid	22028494	22190039	21352915	21910214	22136714	22075006	21255983	20574789;	;reaxys	4279441
chebi:107071				1-[[(1,5-dimethyl-3-pyrazolyl)-oxomethyl]amino]-3-(2-methoxyphenyl)thiourea		AKYGOEVGMSSOLO-UHFFFAOYSA-N	C14H17N5O2S	319.384	CC1=CC(=NN1C)C(=O)NNC(=S)NC2=CC=CC=C2OC	InChI=1S/C14H17N5O2S/c1-9-8-11(18-19(9)2)13(20)16-17-14(22)15-10-6-4-5-7-12(10)21-3/h4-8H,1-3H3,(H,16,20)(H2,15,17,22)		chebi:51683		lincs	LSM-18425;	;formula	C14H17N5O2S
chebi:60055				dermatan 6'-sulfate anion		H2O(C14H19NO14S)n	dermatan 6'-sulfate	dermatan 6'-sulfate polyanion		chebi:63551		formula	H2O(C14H19NO14S)n
chebi:61626				L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanine		InChI=1S/C17H31N5O7/c1-9(19)14(24)22-12(17(28)29)6-7-13(23)21-11(5-3-4-8-18)15(25)20-10(2)16(26)27/h9-12H,3-8,18-19H2,1-2H3,(H,20,25)(H,21,23)(H,22,24)(H,26,27)(H,28,29)/t9-,10+,11-,12+/m0/s1	417.45730	C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(O)=O)C(O)=O	XJIDMERGIYRDKC-WHOHXGKFSA-N	C17H31N5O7	L-Ala-gamma-D-Glu-L-Lys-D-Ala		chebi:48030		pmid	16377691	61706;	;formula	C17H31N5O7;	;reaxys	10309556
chebi:105983				2-chloro-5-[2-[[4-(4-morpholinyl)phenyl]methylidene]hydrazinyl]benzoic acid		C1COCCN1C2=CC=C(C=C2)C=NNC3=CC(=C(C=C3)Cl)C(=O)O	C18H18ClN3O3	InChI=1S/C18H18ClN3O3/c19-17-6-3-14(11-16(17)18(23)24)21-20-12-13-1-4-15(5-2-13)22-7-9-25-10-8-22/h1-6,11-12,21H,7-10H2,(H,23,24)	JHUDYSXAYLYVDY-UHFFFAOYSA-N	359.807				lincs	LSM-17344;	;formula	C18H18ClN3O3
chebi:69192				Dolastatin 12		CC[C@H](C)[C@@H]1OC(=O)[C@@H](C)[C@@H](CC)NC(=O)[C@H](C)N(C)C(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC1=O	MLDFWFKDAWCBSV-JXVYMESPSA-N	InChI=1S/C50H80N8O11/c1-17-30(7)41-46(65)52-26-38(59)56(14)36(24-28(3)4)44(63)51-27-39(60)58(16)40(29(5)6)47(66)57(15)37(25-34-22-20-19-21-23-34)45(64)53-32(9)42(61)50(11,12)49(68)55(13)33(10)43(62)54-35(18-2)31(8)48(67)69-41/h19-23,28-33,35-37,40-41H,17-18,24-27H2,1-16H3,(H,51,63)(H,52,65)(H,53,64)(H,54,62)/t30-,31-,32-,33-,35+,36-,37-,40-,41-/m0/s1	C50H80N8O11	969.21720		chebi:35213		cas	122054-77-7;	;pmid	21806012;	;formula	C50H80N8O11
chebi:98051				(2R,3S,4R)-2-cyano-4-(hydroxymethyl)-N-(2-methoxyphenyl)-3-phenylazetidine-1-carboxamide		337.373	COC1=CC=CC=C1NC(=O)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=CC=C3)CO	InChI=1S/C19H19N3O3/c1-25-17-10-6-5-9-14(17)21-19(24)22-15(11-20)18(16(22)12-23)13-7-3-2-4-8-13/h2-10,15-16,18,23H,12H2,1H3,(H,21,24)/t15-,16-,18-/m0/s1	C19H19N3O3	MOIIHOSYSQGYMW-BQFCYCMXSA-N				lincs	LSM-9430;	;formula	C19H19N3O3
chebi:33569				noradrenaline		norepinephrine	noradrenalina	4-(2-amino-1-hydroxyethyl)benzene-1,2-diol	NCC(O)c1ccc(O)c(O)c1	C8H11NO3	SFLSHLFXELFNJZ-UHFFFAOYSA-N	InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2	169.17788		chebi:33567		beilstein	2210994;	;cas	138-65-8;	;lincs	LSM-5181;	;gmelin	863925;	;formula	C8H11NO3
chebi:3740				cleomiscosin A		[H][C@@]1(Oc2c(OC)cc3ccc(=O)oc3c2O[C@@H]1CO)c1ccc(O)c(OC)c1	386.35210	Cleomiscosin A	C20H18O8	InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1	(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one	OCBGWPJNUZMLCA-NVXWUHKLSA-N		chebi:18946	chebi:15734	chebi:35618		kegg	C09922;	;formula	C20H18O8;	;cas	76948-72-6;	;pmid	21854171	18651599	17366738	19720117	18800331	20813432;	;knapsack	C00002984;	;reaxys	6773036
chebi:119583				(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C27H33N3O6	InChI=1S/C27H33N3O6/c1-18-13-30(19(2)16-31)27(32)22-10-20(6-5-9-33-4)12-28-26(22)36-25(18)15-29(3)14-21-7-8-23-24(11-21)35-17-34-23/h7-8,10-12,18-19,25,31H,9,13-17H2,1-4H3/t18-,19-,25-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	KFAQLLCHSMBKLV-MHPIHPPYSA-N	495.568				lincs	LSM-31029;	;formula	C27H33N3O6
chebi:7396				N5-Dinitrophenyl-L-ornithine methyl ester		KFMQXGKSRXQOOG-KRWDZBQOSA-N	C18H20N4O6	388.375	InChI=1S/C18H20N4O6/c1-28-18(23)17(19)3-2-12-20(13-4-8-15(9-5-13)21(24)25)14-6-10-16(11-7-14)22(26)27/h4-11,17H,2-3,12,19H2,1H3/t17-/m0/s1	COC(=O)[C@@H](N)CCCN(c1ccc(cc1)[N+]([O-])=O)c1ccc(cc1)[N+]([O-])=O	N5-Dinitrophenyl-L-ornithine methyl ester		chebi:46874		kegg	C04541;	;formula	C18H20N4O6
chebi:73239				tatridin B		InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6+/t11-,12-,13+,14+/m1/s1	KNEQPJSDSYNUHP-RFPYWGSLSA-N	264.31690	C15H20O4	tatridin-B	1beta-hydroxy-1-desoxotamirin	[H][C@]12CC(=C)[C@H](O)CC\\C(C)=C\\[C@@H](O)[C@]1([H])C(=C)C(=O)O2	(3aS,4R,5E,9R,11aS)-4,9-dihydroxy-6-methyl-3,10-bis(methylene)-3a,4,7,8,9,10,11,11a-octahydrocyclodeca[b]furan-2(3H)-one		chebi:37581		cas	41653-76-3;	;reaxys	4235530;	;formula	C15H20O4
chebi:46988				4-amino-4-deoxyarabinose		4-amino-4-deoxyarabinose	Ara4N	C5H11NO4	4-amino-4-deoxy-arabino-pentose				cas	33406-49-4;	;formula	C5H11NO4
chebi:59718				cyclobutenones				chebi:36132		
chebi:45641				(1R)-1-cyclohexyl-3-phenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate		[H]c1c([H])c([H])c(c([H])c1[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)[C@@]1([H])N(C(=O)C(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	455.62948	(1R)-1-cyclohexyl-3-phenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate	InChI=1S/C28H41NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5,7-8,13-14,22-24H,4,6,9-12,15-20H2,1-3H3/t23-,24+/m0/s1	C28H41NO4	1-CYCLOHEXYL-3-PHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE	PANCOFAQARSQHI-BJKOFHAPSA-N		chebi:48630		pdbechem	SBX;	;formula	C28H41NO4
chebi:86189				1-[(11Z)-octadecenoyl]-2-docosanoyl-sn-glycero-3-phosphocholine		GPCho(18:1n7/22:0)	InChI=1S/C48H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h17,19,46H,6-16,18,20-45H2,1-5H3/b19-17-/t46-/m1/s1	Phosphatidylcholine(18:1n7/22:0)	PC(18:1w7/22:0)	1-Vaccenoyl-2-behenoyl-sn-glycero-3-phosphocholine	GPCho(18:1w7/22:0)	DOKTZAMOHSCUOQ-VGURBHAXSA-N	PC(18:1(11Z)/22:0)	PC(18:1n7/22:0)	(2R)-2-(docosanoyloxy)-3-{[(11Z)-octadec-11-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	844.23560	C48H94NO8P	Phosphatidylcholine(18:1w7/22:0)	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC\\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C		chebi:66865		hmdb	HMDB08084;	;formula	C48H94NO8P;	;lipid_maps_instance	LMGP01010845
chebi:92209				1-[bis(4-fluorophenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine		SMANXXCATUTDDT-UHFFFAOYSA-N	InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2	C26H26F2N2	C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F	404.496				lincs	LSM-2250;	;formula	C26H26F2N2
chebi:108140				3-[4-(2-hydroxyethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one		C13H16N4O4	CC1CC(=O)NN=C1C2=CC(=C(C=C2)NCCO)[N+](=O)[O-]	InChI=1S/C13H16N4O4/c1-8-6-12(19)15-16-13(8)9-2-3-10(14-4-5-18)11(7-9)17(20)21/h2-3,7-8,14,18H,4-6H2,1H3,(H,15,19)	292.291	RCDCUPNJOXNWIQ-UHFFFAOYSA-N				lincs	LSM-19517;	;formula	C13H16N4O4
chebi:69666				Ligraminol D		MWNKZXPDVFFATH-KRWDZBQOSA-N	C21H28O6	InChI=1S/C21H28O6/c1-24-18-8-7-16(13-20(18)25-2)11-17(14-23)27-19-9-6-15(5-4-10-22)12-21(19)26-3/h6-9,12-13,17,22-23H,4-5,10-11,14H2,1-3H3/t17-/m0/s1	COc1ccc(C[C@@H](CO)Oc2ccc(CCCO)cc2OC)cc1OC	376.44340				pmid	21936523;	;formula	C21H28O6
chebi:77995				4,7-diphenyl-1,10-phenanthroline		Bathophenanthroline	1,10-Bathophenanthroline	Bathophenanthrolin	332.39720	c1ccc(cc1)-c1ccnc2c1ccc1c(ccnc21)-c1ccccc1	InChI=1S/C24H16N2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h1-16H	4,7-diphenyl-1,10-phenanthroline	DHDHJYNTEFLIHY-UHFFFAOYSA-N	C24H16N2				cas	1662-01-7;	;pmid	23677438;	;reaxys	261048;	;formula	C24H16N2;	;metacyc	CPD-9197
chebi:61101				alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol		alpha-D-Gal-(1->3)-alpha-D-Glc-(1->3)-alpha-L-Rha-(1->4)-D-ribitol	InChI=1S/C23H42O19/c1-6-11(29)19(17(35)22(37-6)38-8(3-25)12(30)7(28)2-24)41-23-18(36)20(14(32)10(5-27)40-23)42-21-16(34)15(33)13(31)9(4-26)39-21/h6-36H,2-5H2,1H3/t6-,7-,8+,9+,10+,11-,12-,13-,14+,15-,16+,17+,18+,19+,20-,21+,22-,23+/m0/s1	622.56820	alpha-D-galactosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->4)-D-ribitol	alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->4)-D-ribitol	LRYSZFIZZGTHGY-XSDHNAQOSA-N	C23H42O19	C[C@@H]1O[C@@H](O[C@H](CO)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O	alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->4)-D-ribitol				pmid	19856369;	;formula	C23H42O19
chebi:93803				(1R,4aR,4bS,7R,10aR)-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid		C20H30O3	InChI=1S/C20H30O3/c1-5-18(2)12-13-7-8-15-19(3,14(13)11-16(18)21)9-6-10-20(15,4)17(22)23/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23)/t14-,15+,16?,18+,19+,20+/m0/s1	UAXNLFQWKCSHGV-TXPIITFASA-N	C[C@]12CCC[C@@]([C@@H]1CCC3=C[C@@](C(C[C@H]23)O)(C)C=C)(C)C(=O)O	318.451				lincs	LSM-4327;	;formula	C20H30O3
chebi:64531				fumitremorgin B		[H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](O)c3c(n(CC=C(C)C)c4cc(OC)ccc34)[C@]([H])(C=C(C)C)N1C2=O	fumitremorgin B	WEIYXEFMCIRZHC-MWGWWEMPSA-N	C27H33N3O5	Lanosulin	(5aR,6S,12S,14aS)-5a,6-dihydroxy-9-methoxy-11-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione	InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1	479.56800				cas	12626-17-4;	;pmid	2881766	18683158	8698634	8721621	19373974	9388887	1155935	6626168	10095931	22409377	16345234	19763315;	;formula	C27H33N3O5;	;reaxys	905336
chebi:112744				5-(3,4-dimethoxyphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole		InChI=1S/C16H18N2O4S2/c1-21-14-7-6-11(9-15(14)22-2)12-10-13(16-5-4-8-23-16)18(17-12)24(3,19)20/h4-9,13H,10H2,1-3H3	366.458	COC1=C(C=C(C=C1)C2=NN(C(C2)C3=CC=CS3)S(=O)(=O)C)OC	AYJHACKOWMKGLK-UHFFFAOYSA-N	C16H18N2O4S2		chebi:51681		lincs	LSM-24154;	;formula	C16H18N2O4S2
chebi:111735				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		C17H27N3O5S	385.480	InChI=1S/C17H27N3O5S/c1-11-9-20(12(2)10-21)17(22)14-7-13(19-26(4,23)24)5-6-15(14)25-16(11)8-18-3/h5-7,11-12,16,18-19,21H,8-10H2,1-4H3/t11-,12+,16+/m1/s1	HMGKWXPABBQPJW-WQGACYEGSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CNC)[C@@H](C)CO		chebi:35358		lincs	LSM-23149;	;formula	C17H27N3O5S
chebi:83862				(25R)-3-ketocholest-4-en-26-al		(25R)-3-oxocholest-4-en-26-al	BGGFPZPRXRJKGG-LUZKGJLSSA-N	C27H42O2	C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O	398.62120	InChI=1S/C27H42O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16-19,22-25H,5-15H2,1-4H3/t18-,19-,22+,23-,24+,25+,26+,27-/m1/s1		chebi:83746		pmid	20843794;	;formula	C27H42O2
chebi:123940				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		C31H45N3O5	IMDGVULVCKQBDZ-HZTMJRFTSA-N	539.707	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,35H,10-12,17,19-21H2,1-6H3/t22-,23+,24-,29+/m1/s1		chebi:24995		lincs	LSM-35382;	;formula	C31H45N3O5
chebi:18338		chebi:26944		thiamine(1+) monophosphate chloride		C12H18ClN4O4PS	380.78834	monofosfotiamina	monophosphothiamine	vitamin B1 phosphate	monophosphothiaminum	vitamin B1 monophosphate	InChI=1S/C12H17N4O4PS.ClH/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);1H	GUGWNSHJDUEHNJ-UHFFFAOYSA-N	thiamine monophosphate chloride	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium chloride	Thiamin dihydrogenphosphatchlorid	monophosphoric ester of thiamine	[Cl-].Cc1ncc(C[n+]2csc(CCOP(O)(O)=O)c2C)c(N)n1				cas	532-40-1;	;gmelin	1107622;	;formula	C12H18ClN4O4PS;	;beilstein	3844977;	;drugbank	DB03416;	;reaxys	3844977;	;pmid	5734623	22536244
chebi:112708				N-(2-ethoxyphenyl)-1-(8-quinolinylsulfonyl)-3-piperidinecarboxamide		C23H25N3O4S	CCOC1=CC=CC=C1NC(=O)C2CCCN(C2)S(=O)(=O)C3=CC=CC4=C3N=CC=C4	InChI=1S/C23H25N3O4S/c1-2-30-20-12-4-3-11-19(20)25-23(27)18-10-7-15-26(16-18)31(28,29)21-13-5-8-17-9-6-14-24-22(17)21/h3-6,8-9,11-14,18H,2,7,10,15-16H2,1H3,(H,25,27)	FFQIPGOEJJARCC-UHFFFAOYSA-N	439.529				lincs	LSM-24118;	;formula	C23H25N3O4S
chebi:84440				1,2-di-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol		DAG(22:4n6/22:4n6)	C47H76O5	721.10330	DG(22:4/22:4)	DG(44:8)	DG(22:4(7Z,10Z,13Z,16Z)/22:4(7Z,10Z,13Z,16Z)/0:0)	Diacylglycerol(22:4/22:4)	HHYKAFPKWFOYAT-AWFPJDAOSA-N	DG(22:4/22:4/0:0)	(2S)-3-hydroxypropane-1,2-diyl (7Z,10Z,13Z,16Z,7'Z,10'Z,13'Z,16'Z)bis-docosa-7,10,13,16-tetraenoate	DG(22:4n6/22:4n6)	DAG(22:4/22:4)	DG(22:4w6/22:4w6)	Diacylglycerol(22:4n6/22:4n6)	DAG(22:4w6/22:4w6)	Diacylglycerol(22:4w6/22:4w6)	InChI=1S/C47H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,45,48H,3-10,15-16,21-22,27-28,33-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t45-/m0/s1	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	DAG(44:8)		chebi:17815		hmdb	HMDB07698;	;formula	C47H76O5;	;lipid_maps_instance	LMGL02010298
chebi:80460				(+)-7-Isojasmonic acid CoA		C33H52N7O18P3S	WQKKCPPNDKSAIU-GEMOIUKOSA-N	CC\\C=C/C[C@H]1[C@@H](CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O	InChI=1S/C33H52N7O18P3S/c1-4-5-6-7-20-19(8-9-21(20)41)14-24(43)62-13-12-35-23(42)10-11-36-31(46)28(45)33(2,3)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)40-18-39-25-29(34)37-17-38-30(25)40/h5-6,17-20,22,26-28,32,44-45H,4,7-16H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/b6-5-/t19-,20+,22-,26-,27-,28?,32-/m1/s1	959.78800				kegg	C16339;	;formula	C33H52N7O18P3S
chebi:65353				lorcaserin		(1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine	C11H14ClN	InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1	C[C@H]1CNCCc2ccc(Cl)cc12	XTTZERNUQAFMOF-QMMMGPOBSA-N	195.68900	lorcaserin				cas	616202-92-7;	;reaxys	9904422;	;formula	C11H14ClN
chebi:123310				5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid		CC(C)CC1=CC(=NN1)C(=O)O	InChI=1S/C8H12N2O2/c1-5(2)3-6-4-7(8(11)12)10-9-6/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)	C8H12N2O2	168.193	OCAWPZXEVMMJMI-UHFFFAOYSA-N				lincs	LSM-34753;	;formula	C8H12N2O2
chebi:89767				TG(16:0/16:1(9Z)/20:1(11Z))[iso6]		(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl (11Z)-icos-11-enoate	TAG(16:0/16:1n7/20:1n9)	InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h21,24-26,52H,4-20,22-23,27-51H2,1-3H3/b24-21-,26-25-/t52-/m1/s1	Triacylglycerol	Triglyceride	IHIYITLVGJUTBO-BPSHQJQISA-N	O(C(=O)CCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\\CCCCCC)COC(=O)CCCCCCCCC/C=C\\CCCCCCCC	TAG(52:2)	TAG(16:0/16:1/20:1)	Tracylglycerol(16:0/16:1/20:1)	Tracylglycerol(52:2)	TG(52:2)	TG(16:0/16:1n7/20:1n9)	859.397	TG(16:0/16:1/20:1)	Tracylglycerol(16:0/16:1w7/20:1w9)	TG(16:0/16:1w7/20:1w9)	C55H102O6	Tracylglycerol(16:0/16:1n7/20:1n9)	TAG(16:0/16:1w7/20:1w9)	1-Palmitoyl-2-palmitoleoyl-3-eicosenoyl-glycerol		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05378;	;metacyc	Triacylglycerols;	;formula	C55H102O6;	;pmid	20671299
chebi:71248				(S,S)-asenapine maleate		401.84000	C21H20ClNO5	GMDCDXMAFMEDAG-CHHFXETESA-N	InChI=1S/C17H16ClNO.C4H4O4/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;5-3(6)1-2-4(7)8/h2-8,14-15H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15-;/m1./s1	OC(=O)\\C=C/C(O)=O.[H][C@]12CN(C)C[C@]1([H])c1cc(Cl)ccc1Oc1ccccc21				patent	US2007027134	US5763476	WO2012066565	EP1710241;	;formula	C21H20ClNO5
chebi:81237				Cinncassiol C3		IJPNDQQOKFKBRG-ZPZYUIKSSA-N	InChI=1S/C20H30O7/c1-10(2)17(24)8-12(21)15(4)9-19(26)16(17,5)14(23)20(27-19)13(22)11(3)6-7-18(15,20)25/h10-11,13,22,24-26H,6-9H2,1-5H3/t11-,13+,15?,16+,17-,18-,19-,20-/m0/s1	C20H30O7	CC(C)[C@@]1(O)CC(=O)[C@]2(C)C[C@]3(O)O[C@@]4([C@H](O)[C@@H](C)CC[C@]24O)C(=O)[C@]13C	382.44800				kegg	C17641;	;formula	C20H30O7
chebi:16620		chebi:10509	chebi:14080	chebi:23541		dTDP-4-dehydro-6-deoxy-D-galactose		thymidine 5'-[3-(D-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]	C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O	InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15?/m1/s1	C16H24N2O15P2	546.31376	PSXWNITXWWECNY-SRPWTXKTSA-N				kegg	C04269;	;formula	C16H24N2O15P2
chebi:119999				N-[5-(2-furanyl)-1,3,4-oxadiazol-2-yl]-4-[(2-methyl-1-piperidinyl)sulfonyl]benzamide		416.453	InChI=1S/C19H20N4O5S/c1-13-5-2-3-11-23(13)29(25,26)15-9-7-14(8-10-15)17(24)20-19-22-21-18(28-19)16-6-4-12-27-16/h4,6-10,12-13H,2-3,5,11H2,1H3,(H,20,22,24)	CYTYQVPACRJHSZ-UHFFFAOYSA-N	C19H20N4O5S	CC1CCCCN1S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=NN=C(O3)C4=CC=CO4		chebi:35358		lincs	LSM-31442;	;formula	C19H20N4O5S
chebi:83797				3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oate		357.46380	3-hydroxy-9-oxo-9,10-seco-23,24-bisnor-1,3,5-cholatrienoate	C22H29O4	InChI=1S/C22H30O4/c1-13-4-6-16(23)12-15(13)5-7-17-19-9-8-18(14(2)21(25)26)22(19,3)11-10-20(17)24/h4,6,12,14,17-19,23H,5,7-11H2,1-3H3,(H,25,26)/p-1/t14-,17-,18+,19-,22+/m0/s1	HPKHSOHEPOWJGC-DQUFGQPPSA-M	C[C@@H]([C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C([O-])=O	(2S)-2-{(1R,3aS,4S,7aS)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-5-oxooctahydro-1H-inden-1-yl}propanoate	HSBNC(1-)		chebi:50160	chebi:35984		pmid	24244004;	;formula	C22H29O4
chebi:80664				Dolichotheline		C10H17N3O	195.26150	InChI=1S/C10H17N3O/c1-8(2)5-10(14)12-4-3-9-6-11-7-13-9/h6-8H,3-5H2,1-2H3,(H,11,13)(H,12,14)	CC(C)CC(=O)NCCc1c[nH]cn1	IYVCRLBHSDTDKL-UHFFFAOYSA-N		chebi:29348		cas	23100-08-5;	;kegg	C16696;	;formula	C10H17N3O
chebi:60880				3'-AMP(2-)		InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O	345.20530	LNQVTSROQXJCDD-KQYNXXCUSA-L	3'-adenylate	adenine-3'-monophosphate (2-)	3'-O-phosphonatoadenosine	C10H12N5O7P	3'-AMP				reaxys	5167820;	;formula	C10H12N5O7P;	;metacyc	CPD-3706
chebi:23690				dicarboxylic acid amide		dicarboxylic acid amides		chebi:37622		
chebi:100372				LSM-11747		InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-7-5-6-16(12-24)21(18)30-11-10-17-8-9-19(29-4)20(31-17)14-26(3)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17-,19+,20+/m0/s1	WNHZFTQVONQUSH-SMMRIJLZSA-N	C23H31N3O5	429.510	C[C@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C		chebi:24995		lincs	LSM-11747;	;formula	C23H31N3O5
chebi:130964				4-[4-[(6R,7R,8R)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile		C1[C@H]2[C@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N	OUKAGPBTRJAGIF-CMKODMSKSA-N	InChI=1S/C20H19N3O2/c21-9-13-1-3-14(4-2-13)15-5-7-16(8-6-15)20-17-10-22-11-19(25)23(17)18(20)12-24/h1-8,17-18,20,22,24H,10-12H2/t17-,18-,20+/m0/s1	333.385	C20H19N3O2		chebi:18379		lincs	LSM-42512;	;formula	C20H19N3O2
chebi:15606		chebi:18547	chebi:10868	chebi:18549	chebi:188		(2S)-flavanone		(2S)-flavanone	(2S)-Flavanone	(2S)-2-phenyl-2,3-dihydro-4H-chromen-4-one	O=C1C[C@H](Oc2ccccc12)c1ccccc1	InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m0/s1	C15H12O2	ZONYXWQDUYMKFB-HNNXBMFYSA-N	224.25460		chebi:5070		beilstein	5379356	85288;	;kegg	C02099;	;reaxys	85288;	;formula	C15H12O2
chebi:128616				(6R,7S,8R)-N-(2-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(3-pyridinyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C25H23FN4O3	446.474	DYGXIGZWPPRTRB-FIXSFTCYSA-N	C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=CC=C3F)CO)C4=CC=C(C=C4)C5=CN=CC=C5	InChI=1S/C25H23FN4O3/c26-19-5-1-2-6-20(19)28-25(33)29-13-21-24(22(15-31)30(21)23(32)14-29)17-9-7-16(8-10-17)18-4-3-11-27-12-18/h1-12,21-22,24,31H,13-15H2,(H,28,33)/t21-,22-,24-/m0/s1				lincs	LSM-40170;	;formula	C25H23FN4O3
chebi:93914				1-[1-(1-ethyl-3-methyl-4-pyrazolyl)ethyl]-3-(3-nitrophenyl)thiourea		333.410	CCN1C=C(C(=N1)C)C(C)NC(=S)NC2=CC(=CC=C2)[N+](=O)[O-]	InChI=1S/C15H19N5O2S/c1-4-19-9-14(11(3)18-19)10(2)16-15(23)17-12-6-5-7-13(8-12)20(21)22/h5-10H,4H2,1-3H3,(H2,16,17,23)	C15H19N5O2S	XZDUKSHHCKAMIC-UHFFFAOYSA-N				lincs	LSM-4492;	;formula	C15H19N5O2S
chebi:29295				dideuterium(.1+)		D2	dideuterium(1+)	4.02820	ZZIJOQHRUPVPQC-VVKOMZTBSA-N	InChI=1S/H2/h1H/q+1/i1+1D	[2H][2H+]	D2(.+)	dideuterium(.1+)	((2)H2)(.+)		chebi:29293		cas	12184-84-8;	;formula	D2
chebi:83756				N-acylicosaphytosphingosine-1-phosphoethanolamine		N-acyleicosa-4-hydroxysphinganine-1-phosphoethanolamine	N-acylicosa-4-hydroxysphinganine-1-phosphoethanolamine	icosaphytoceramide-1-phosphoethanolamine	N-acyleicosaphytosphingosine-1-phosphoethanolamine	C23H48N2O7PR	eicosaphytoceramide-1-phosphoethanolamine	CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP(O)(=O)OCCN)NC([*])=O	495.61020		chebi:73204		formula	C23H48N2O7PR
chebi:16093		chebi:19698	chebi:11620	chebi:14601	chebi:6878		2-methylene-3-methylsuccinic acid		C6H8O4	144.12530	2-Methylene-3-methylsuccinate	IZFHMLDRUVYBGK-UHFFFAOYSA-N	methylitaconic acid	Methylitaconate	InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)	CC(C(O)=O)C(=C)C(O)=O	2-methyl-3-methylidenebutanedoic acid		chebi:35692		kegg	C02295;	;pmid	12670228;	;formula	C6H8O4;	;reaxys	1766046
chebi:99340				LSM-10719		InChI=1S/C32H38N2O5/c1-22-18-34(23(2)20-35)31(36)28-17-11-10-16-27(28)26-15-9-8-14-25(26)21-39-29(22)19-33(3)32(37)30(38-4)24-12-6-5-7-13-24/h5-17,22-23,29-30,35H,18-21H2,1-4H3/t22-,23-,29-,30-/m1/s1	DVGPQCDULGSEFB-IIJZBOQJSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H](C4=CC=CC=C4)OC)[C@H](C)CO	530.656	C32H38N2O5		chebi:22160		lincs	LSM-10719;	;formula	C32H38N2O5
chebi:108817				1-[[(2S,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	C22H36N4O4	XZXNUYDCQDAXAA-GPMSIDNRSA-N	InChI=1S/C22H36N4O4/c1-14(2)23-22(29)25(7)12-19-15(3)11-26(16(4)13-27)21(28)17-9-8-10-18(24(5)6)20(17)30-19/h8-10,14-16,19,27H,11-13H2,1-7H3,(H,23,29)/t15-,16-,19-/m1/s1	420.546		chebi:23665		lincs	LSM-20216;	;formula	C22H36N4O4
chebi:37032				3-hydroxy-5-oxohexanoic acid		146.14120	3-Hydroxy-5-ketohexanoic acid	C6H10O4	APWDZEIBFNZVND-UHFFFAOYSA-N	CC(=O)CC(O)CC(O)=O	InChI=1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)	3-hydroxy-5-oxohexanoic acid		chebi:35952	chebi:35969		cas	109138-72-9;	;kegg	C16272;	;formula	C6H10O4
chebi:113147				2-[2,4-dioxo-3-(phenylmethyl)-1-quinazolinyl]-N-(5-methyl-3-isoxazolyl)acetamide		HSYYMTSXZFJKBQ-UHFFFAOYSA-N	C21H18N4O4	CC1=CC(=NO1)NC(=O)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=CC=C4	390.393	InChI=1S/C21H18N4O4/c1-14-11-18(23-29-14)22-19(26)13-24-17-10-6-5-9-16(17)20(27)25(21(24)28)12-15-7-3-2-4-8-15/h2-11H,12-13H2,1H3,(H,22,23,26)				lincs	LSM-24558;	;formula	C21H18N4O4
chebi:115207				N-[(4R,7S,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C24H35N3O5	445.553	OTCOGNWSMBTRMR-WJONJSRFSA-N	InChI=1S/C24H35N3O5/c1-15-12-27(23(29)10-18-6-7-18)16(2)14-32-21-9-8-19(25-17(3)28)11-20(21)24(30)26(4)13-22(15)31-5/h8-9,11,15-16,18,22H,6-7,10,12-14H2,1-5H3,(H,25,28)/t15-,16+,22+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3		chebi:24995		lincs	LSM-26666;	;formula	C24H35N3O5
chebi:128637				1-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		XZCLZSCKQUIJEK-ZOCZFRKYSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CNC)[C@H](C)CO	C23H30N4O4	426.510	InChI=1S/C23H30N4O4/c1-15-13-27(16(2)14-28)22(29)19-11-18(9-10-20(19)31-21(15)12-24-3)26-23(30)25-17-7-5-4-6-8-17/h4-11,15-16,21,24,28H,12-14H2,1-3H3,(H2,25,26,30)/t15-,16-,21+/m1/s1				lincs	LSM-40191;	;formula	C23H30N4O4
chebi:53177				beta-cyclocitral		152.23340	2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde	CC1=C(C=O)C(C)(C)CCC1	C10H16O	MOQGCGNUWBPGTQ-UHFFFAOYSA-N	InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3	2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde				cas	432-25-7;	;hmdb	HMDB41011;	;formula	C10H16O;	;beilstein	2042086;	;pmid	19936836	24520691	18179811;	;reaxys	2042086
chebi:67531				prenylcandidusin B		InChI=1S/C27H28O6/c1-15(2)7-8-17-11-16(9-10-20(17)28)18-12-24(31-5)25-19-13-22(29-3)23(30-4)14-21(19)33-27(25)26(18)32-6/h7,9-14,28H,8H2,1-6H3	448.50760	2-(3-methylbut-2-en-1-yl)-4-(1,4,7,8-tetramethoxydibenzo[b,d]furan-3-yl)phenol	C27H28O6	COc1cc2oc3c(OC)c(cc(OC)c3c2cc1OC)-c1ccc(O)c(CC=C(C)C)c1	JIAZRMIMWOXXHE-UHFFFAOYSA-N		chebi:35618		reaxys	21577514;	;formula	C27H28O6;	;pmid	21486068
chebi:130609				1-[[(2R,3S,4S)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-1-methyl-3-propylurea		395.496	HCPOJXUXGPDORV-HBMCJLEFSA-N	InChI=1S/C23H29N3O3/c1-3-14-24-23(29)25(2)15-19-21(17-10-6-4-7-11-17)20(16-27)26(19)22(28)18-12-8-5-9-13-18/h4-13,19-21,27H,3,14-16H2,1-2H3,(H,24,29)/t19-,20+,21-/m0/s1	CCCNC(=O)N(C)C[C@H]1[C@@H]([C@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3	C23H29N3O3				lincs	LSM-42158;	;formula	C23H29N3O3
chebi:105705				N-(5-bromo-2-hydroxyphenyl)-5-propyl-3-isoxazolecarboxamide		GCFSBSTUVNHVDX-UHFFFAOYSA-N	InChI=1S/C13H13BrN2O3/c1-2-3-9-7-11(16-19-9)13(18)15-10-6-8(14)4-5-12(10)17/h4-7,17H,2-3H2,1H3,(H,15,18)	C13H13BrN2O3	CCCC1=CC(=NO1)C(=O)NC2=C(C=CC(=C2)Br)O	325.158				lincs	LSM-17067;	;formula	C13H13BrN2O3
chebi:129463				LSM-41014		439.593	InChI=1S/C29H33N3O/c33-22-28-29(26-14-12-24(13-15-26)11-10-23-7-2-1-3-8-23)27-21-31(17-4-5-18-32(27)28)20-25-9-6-16-30-19-25/h1-3,6-16,19,27-29,33H,4-5,17-18,20-22H2/t27-,28+,29-/m0/s1	ORVIWTYNJHNTDZ-NHKHRBQYSA-N	C1CCN2[C@@H](CN(C1)CC3=CN=CC=C3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	C29H33N3O				lincs	LSM-41014;	;formula	C29H33N3O
chebi:3199				Bryophyllin A		472.528	Bryophyllin A	C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@]45C[C@@H]6C[C@@H](OC(C)(O6)O4)[C@]35C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1	BMRNQSAXDJQXEL-FGNGNWDISA-N	C26H32O8	InChI=1S/C26H32O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12-13,15-19,21,28,30H,5-11H2,1-2H3/t15-,16+,17+,18+,19+,21+,22+,23?,24-,25+,26-/m0/s1		chebi:26766		cas	105608-32-0;	;kegg	C08852;	;knapsack	C00003606;	;formula	C26H32O8
chebi:97265				N-[(2S,4aS,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxyacetamide		InChI=1S/C28H33N3O6/c1-30-23-9-8-21(14-27(33)31-12-11-18-5-3-4-6-19(18)15-31)37-25(23)16-36-24-10-7-20(13-22(24)28(30)34)29-26(32)17-35-2/h3-7,10,13,21,23,25H,8-9,11-12,14-17H2,1-2H3,(H,29,32)/t21-,23-,25+/m0/s1	C28H33N3O6	HUCZTLCWVGQLCW-UMXIMWEHSA-N	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)COC)CC(=O)N4CCC5=CC=CC=C5C4	507.579				lincs	LSM-8644;	;formula	C28H33N3O6
chebi:90305				triacylglycerol 54:1		C(C(OC(*)=O)COC(=O)*)OC(=O)*	TAG(54:1)	TG(54:1)	C57H108O6	triacylglycerol(54:1)	889.4638		chebi:17855		formula	C57H108O6
chebi:71514				alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	1235.10330	XWWHPWNSSSAMOV-AQOPNEMVSA-N	C46H78N2O36	Manalpha1-6(Manalpha1-3)Manalpha1-6(Manalpha1-3)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	Mana1-6(Mana1-3)Mana1-6(Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	InChI=1S/C46H78N2O36/c1-10(54)47-19-26(61)36(15(6-52)74-40(19)71)81-41-20(48-11(2)55)27(62)37(16(7-53)78-41)82-46-35(70)39(84-45-33(68)30(65)23(58)14(5-51)77-45)25(60)18(80-46)9-73-43-34(69)38(83-44-32(67)29(64)22(57)13(4-50)76-44)24(59)17(79-43)8-72-42-31(66)28(63)21(56)12(3-49)75-42/h12-46,49-53,56-71H,3-9H2,1-2H3,(H,47,54)(H,48,55)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38+,39+,40-,41+,42+,43+,44-,45-,46+/m1/s1				pmid	22113616	23708607	19443021	25568069;	;formula	C46H78N2O36
chebi:86816				lignin cw compound-293		PZKYCBMLUGVAGH-UHFFFAOYSA-N	InChI=1S/C10H14O4/c1-6(11)10(13)7-3-4-8(12)9(5-7)14-2/h3-6,10-13H,1-2H3	CC(C(C=1C=CC(=C(C1)OC)O)O)O	C10H14O4	198.089208928		chebi:51683		formula	C10H14O4
chebi:121075				2-[[3-(3-nitrophenyl)-1-oxoprop-2-enyl]amino]-N-propan-2-ylbenzamide		LKFARCIUSZIGKW-UHFFFAOYSA-N	C19H19N3O4	CC(C)NC(=O)C1=CC=CC=C1NC(=O)C=CC2=CC(=CC=C2)[N+](=O)[O-]	353.373	InChI=1S/C19H19N3O4/c1-13(2)20-19(24)16-8-3-4-9-17(16)21-18(23)11-10-14-6-5-7-15(12-14)22(25)26/h3-13H,1-2H3,(H,20,24)(H,21,23)		chebi:48470		lincs	LSM-32518;	;formula	C19H19N3O4
chebi:3355				Canellal		Muzigadial	Canellal	LDAIOVKPAKFZHM-FBUXBERBSA-N	C15H20O3	InChI=1S/C15H20O3/c1-10-6-7-14(3)13(11(10)2)5-4-12(8-16)15(14,18)9-17/h4,8-10,13,18H,2,5-7H2,1,3H3/t10-,13-,14-,15+/m0/s1	C[C@H]1CC[C@@]2(C)[C@@H](CC=C(C=O)[C@]2(O)C=O)C1=C	248.318				cas	66550-09-2;	;kegg	C09626;	;knapsack	C00003107;	;formula	C15H20O3
chebi:104977				2,4-dimethoxy-N-(5-nitro-2-pyridinyl)benzamide		PMCHHSWNAPKHAU-UHFFFAOYSA-N	303.271	COC1=CC(=C(C=C1)C(=O)NC2=NC=C(C=C2)[N+](=O)[O-])OC	InChI=1S/C14H13N3O5/c1-21-10-4-5-11(12(7-10)22-2)14(18)16-13-6-3-9(8-15-13)17(19)20/h3-8H,1-2H3,(H,15,16,18)	C14H13N3O5		chebi:51681		lincs	LSM-16340;	;formula	C14H13N3O5
chebi:95182				2,2-dimethylbutanoic acid [(7S,8S)-8-[2-[(2R)-4-hydroxy-6-oxo-2-oxanyl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester		CCC(C)(C)C(=O)OC1CC(C=C2C1[C@H]([C@H](C=C2)C)CC[C@@H]3CC(CC(=O)O3)O)C	RYMZZMVNJRMUDD-FQNILSBVSA-N	C25H38O5	418.567	InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15?,16-,18?,19+,20-,21?,23?/m0/s1		chebi:18946		lincs	LSM-6463;	;formula	C25H38O5
chebi:35385				idarate(2-)		idarate	C6H8O8		chebi:48870		formula	C6H8O8
chebi:53315				poly[9,9-bis((6'-N,N,N-trimethylammonium)hexyl)fluorenylene phenylene dibromide] macromolecule		poly(9,9-bis((6'-N,N,N-trimethylammonium)hexyl)fluorenylene phenylene) dibromide	PFP	poly[9,9-bis((6'-N,N,N-trimethylammonium)hexyl)fluorenylene phenylene dibromide]	(C37H52Br2N2)n				formula	(C37H52Br2N2)n
chebi:116738				8-methyl-N-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine		IOYIWROOEYGVMH-UHFFFAOYSA-N	C18H17N5	303.362	InChI=1S/C18H17N5/c1-12-3-6-14(7-4-12)10-19-17-18-22-20-11-23(18)16-9-13(2)5-8-15(16)21-17/h3-9,11H,10H2,1-2H3,(H,19,21)	CC1=CC=C(C=C1)CNC2=NC3=C(C=C(C=C3)C)N4C2=NN=C4				lincs	LSM-28190;	;formula	C18H17N5
chebi:66674				marianoside A		InChI=1S/C37H62O8/c1-21(9-10-22(2)33(3,4)43)23-13-17-37(8)25-11-12-27-34(5,24(25)14-18-36(23,37)7)16-15-28(35(27,6)20-39)45-32-31(42)30(41)29(40)26(19-38)44-32/h21,23,26-32,38-43H,2,9-20H2,1,3-8H3/t21-,23-,26-,27-,28+,29-,30+,31-,32+,34-,35+,36-,37+/m1/s1	BQSKVEDRDUPKAI-ADEYTEBPSA-N	(3beta)-25,28-dihydroxy-24-methylidenelanost-8-en-3-yl beta-D-glucopyranoside	634.88340	[H][C@@]1(CC[C@]2(C)C3=C(CC[C@@]2([H])[C@]1(C)CO)[C@]1(C)CC[C@]([H])([C@H](C)CCC(=C)C(C)(C)O)[C@@]1(C)CC3)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C37H62O8	24-methylene-lanoesta-8(9)-ene-25,28-diol 3-O-beta-D-glucopyranoside		chebi:15734	chebi:22798	chebi:26878		pmid	16394559;	;formula	C37H62O8
chebi:111544				2'-hydroxyrifampicin		838.941	(2S,8E,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,17,19-tetrahydroxy-8-{[hydroxy(4-methylpiperazin-1-yl)amino]methylidene}-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,9,11-trioxo-1,2,8,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate	C=12C(=C(C=3O[C@]4(C(C3C1C(/C(/C(=C2O)NC(C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](C=CO4)OC)C)OC(C)=O)C)O)C)O)C)C)=O)=C/N(N5CCN(CC5)C)O)=O)=O)C)C)O	KCQOVEKQXVJLSR-ZTWDQPHTSA-N	InChI=1S/C43H58N4O13/c1-21-12-11-13-22(2)42(55)44-33-28(20-47(56)46-17-15-45(9)16-18-46)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,60-40)58-19-14-29(57-10)23(3)39(59-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-51,53,56H,15-18H2,1-10H3,(H,44,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1	C43H58N4O13	2'-N-hydroxyrifampicin		chebi:26580		metacyc	CPD-18728;	;formula	C43H58N4O13;	;pmid	8980786	19942945
chebi:127971				(2R,3S)-8-(1-cyclohexenyl)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		481.603	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=CC=C4F)[C@@H](C)CO	C28H36FN3O3	VXJHNJFFJGWPLE-DYLHXGEVSA-N	InChI=1S/C28H36FN3O3/c1-19-15-32(20(2)18-33)28(34)24-13-23(21-9-5-4-6-10-21)14-30-27(24)35-26(19)17-31(3)16-22-11-7-8-12-25(22)29/h7-9,11-14,19-20,26,33H,4-6,10,15-18H2,1-3H3/t19-,20-,26-/m0/s1				lincs	LSM-39527;	;formula	C28H36FN3O3
chebi:32776				D-tyrosinyl radical cation		D-tyrosine(.1+)	N[C@H](Cc1ccc([OH+])cc1)C(O)=O	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/q+1/t8-/m1/s1	D-tyrosine cation radical	{4-[(2R)-2-amino-2-carboxyethyl]phenyl}oxidaniumyl	181.18858	C9H11NO3	D-tyrosine radical cation	MULVJZGDDYHMNG-MRVPVSSYSA-N		chebi:32787		formula	C9H11NO3
chebi:23392				corrins		corrins		chebi:33913		metacyc	Corrins
chebi:111357				2-[[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]-oxomethyl]imino-1-(2-methylpropyl)-5-oxo-3-dipyrido[1,2-d:3',4'-f]pyrimidinecarboxylic acid ethyl ester		577.992	HOBSIHMXRZQPFM-UHFFFAOYSA-N	C29H25ClFN5O5	InChI=1S/C29H25ClFN5O5/c1-5-40-29(39)18-13-17-25(32-21-11-6-7-12-35(21)28(17)38)36(14-15(2)3)26(18)33-27(37)22-16(4)41-34-24(22)23-19(30)9-8-10-20(23)31/h6-13,15H,5,14H2,1-4H3	CCOC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(C1=NC(=O)C4=C(ON=C4C5=C(C=CC=C5Cl)F)C)CC(C)C				lincs	LSM-22813;	;formula	C29H25ClFN5O5
chebi:96230				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		509.621	RLIRIECCVMDDQV-SPEDKVCISA-N	InChI=1S/C23H35N5O6S/c1-17-12-28(18(2)15-29)23(30)9-6-10-27-13-19(24-25-27)16-34-22(17)14-26(3)35(31,32)21-8-5-7-20(11-21)33-4/h5,7-8,11,13,17-18,22,29H,6,9-10,12,14-16H2,1-4H3/t17-,18-,22-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)N=N2)[C@@H](C)CO	C23H35N5O6S		chebi:24995		lincs	LSM-7609;	;formula	C23H35N5O6S
chebi:130762				N-ethyl-3-fluoro-N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]benzamide		398.471	CCC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(CC)C(=O)C3=CC(=CC=C3)F	C23H27FN2O3	IEPBIIJIEGXQRE-VWPQPMDRSA-N	InChI=1S/C23H27FN2O3/c1-3-21(28)26-19(22(20(26)15-27)16-9-6-5-7-10-16)14-25(4-2)23(29)17-11-8-12-18(24)13-17/h5-13,19-20,22,27H,3-4,14-15H2,1-2H3/t19-,20+,22-/m0/s1				lincs	LSM-42311;	;formula	C23H27FN2O3
chebi:92345				2-[(2-bromophenyl)methoxy]benzoic acid		C1=CC=C(C(=C1)COC2=CC=CC=C2C(=O)O)Br	C14H11BrO3	307.139	IYPKPTAZUPMKGH-UHFFFAOYSA-N	InChI=1S/C14H11BrO3/c15-12-7-3-1-5-10(12)9-18-13-8-4-2-6-11(13)14(16)17/h1-8H,9H2,(H,16,17)		chebi:22723		lincs	LSM-2422;	;formula	C14H11BrO3
chebi:18002		chebi:9076	chebi:18500	chebi:15070	chebi:45549		(-)-secologanin		secologanin	C17H24O10	METHYL (2S,3R,4S)-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-(2-OXOETHYL)-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE	CSKKDSFETGLMSB-NRZPKYKESA-N	388.367	methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-oxoethyl)-3,4-dihydro-2H-pyran-5-carboxylate	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)O[C@H]2[C@@H]([C@@H](C(=CO2)C(OC)=O)CC=O)C=C	3-Ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-(2-oxoethyl)-2H-pyran-5-carboxylic acid, methyl ester	InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1	(-)-Secologanin	Secologanin	methyl (2S,3R,4S)-4-(formylmethyl)-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-3-vinyl-2H-pyran-5-carboxylate		chebi:25248	chebi:17478	chebi:22798		wikipedia	Secologanin;	;beilstein	1441446;	;pdbechem	SCG;	;kegg	C01852;	;formula	388.367	C17H24O10;	;lipid_maps_instance	LMPR0102070002;	;metacyc	SECOLOGANIN-CPD;	;cas	19351-63-4;	;pmid	26285573	24104568;	;knapsack	C00003098;	;reaxys	1441446
chebi:116472				1-[4-[[6-methyl-2-(methylthio)-5-prop-2-enyl-4-pyrimidinyl]amino]phenyl]ethanone		InChI=1S/C17H19N3OS/c1-5-6-15-11(2)18-17(22-4)20-16(15)19-14-9-7-13(8-10-14)12(3)21/h5,7-10H,1,6H2,2-4H3,(H,18,19,20)	CC1=C(C(=NC(=N1)SC)NC2=CC=C(C=C2)C(=O)C)CC=C	RLOYZRXJORMUGM-UHFFFAOYSA-N	313.419	C17H19N3OS		chebi:76224		lincs	LSM-27926;	;formula	C17H19N3OS
chebi:95096				4-[[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-oxomethyl]-2-piperazinone		C30H30Cl2N4O4	BDUHCSBCVGXTJM-WUFINQPMSA-N	CC(C)OC1=C(C=CC(=C1)OC)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl	InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1	581.491				lincs	LSM-6351;	;formula	C30H30Cl2N4O4
chebi:104902				[4-(2-benzimidazolylidene)-3-imino-2-phenyl-1H-pyridazin-6-yl]-thiophen-2-ylmethanone		C22H15N5OS	C1=CC=C(C=C1)N2C(=N)C(=C3N=C4C=CC=CC4=N3)C=C(N2)C(=O)C5=CC=CS5	InChI=1S/C22H15N5OS/c23-21-15(22-24-16-9-4-5-10-17(16)25-22)13-18(20(28)19-11-6-12-29-19)26-27(21)14-7-2-1-3-8-14/h1-13,23,26H	UCPSOMXYWRJMJC-UHFFFAOYSA-N	397.454				lincs	LSM-16265;	;formula	C22H15N5OS
chebi:21263				L-cysteine coenzyme A disulfide		coenzyme A L-cysteine mixed disulfide	L-cysteine coenzyme A disulfide	(2R)-2-amino-3-(2-((3-(((2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino)-1-oxopropyl)amino)ethyl)dithio-propanoic acid 4'-ester with adenosine 5'-(trihydrogen diphosphate) 3'-(dihydrogen phosphate)		chebi:17984		
chebi:121401				1-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-phenylthiourea		C17H18N2O2S	OFWGWRCVTONDAC-UHFFFAOYSA-N	CC(C1COC2=CC=CC=C2O1)NC(=S)NC3=CC=CC=C3	InChI=1S/C17H18N2O2S/c1-12(18-17(22)19-13-7-3-2-4-8-13)16-11-20-14-9-5-6-10-15(14)21-16/h2-10,12,16H,11H2,1H3,(H2,18,19,22)	314.404				lincs	LSM-32844;	;formula	C17H18N2O2S
chebi:96350				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-2-phenylacetamide		C24H35N5O4	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)CC3=CC=CC=C3)N=N2)[C@@H](C)CO	GMDADKPJAYHJFG-DXIQSLLYSA-N	457.567	InChI=1S/C24H35N5O4/c1-18-13-29(19(2)16-30)23(31)10-7-11-28-14-21(25-26-28)17-33-22(18)15-27(3)24(32)12-20-8-5-4-6-9-20/h4-6,8-9,14,18-19,22,30H,7,10-13,15-17H2,1-3H3/t18-,19+,22+/m1/s1		chebi:24995		lincs	LSM-7729;	;formula	C24H35N5O4
chebi:53344				poly(diiododiacetylene) macromolecule		(C4I2)n	polydiiododiacetylene	poly(diiododiacetylene)	poly(1,2-diiodobut-1-en-3-yne-1,4-diyl)	PIDA		chebi:53332		beilstein	11520113	11421733;	;formula	(C4I2)n
chebi:98511				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide		CN1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	OCHDOPTVTSINTO-BXWFABGCSA-N	419.472	InChI=1S/C21H29N3O6/c1-23-6-8-24(9-7-23)20(26)11-15-3-4-16(19(12-25)30-15)22-21(27)14-2-5-17-18(10-14)29-13-28-17/h2,5,10,15-16,19,25H,3-4,6-9,11-13H2,1H3,(H,22,27)/t15-,16-,19-/m0/s1	C21H29N3O6				lincs	LSM-9890;	;formula	C21H29N3O6
chebi:107811				3-chloro-N-[3-[[(3-chloro-4-nitrophenyl)-oxomethyl]amino]-2,2-dimethylpropyl]-4-nitrobenzamide		C19H18Cl2N4O6	InChI=1S/C19H18Cl2N4O6/c1-19(2,9-22-17(26)11-3-5-15(24(28)29)13(20)7-11)10-23-18(27)12-4-6-16(25(30)31)14(21)8-12/h3-8H,9-10H2,1-2H3,(H,22,26)(H,23,27)	QMUXASORLUENRK-UHFFFAOYSA-N	CC(C)(CNC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])Cl)CNC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])Cl	469.276				lincs	LSM-19188;	;formula	C19H18Cl2N4O6
chebi:27612		chebi:24625	chebi:5773		hydantoin		WJRBRSLFGCUECM-UHFFFAOYSA-N	O=C1CNC(=O)N1	Hydantoin	2,4-imidazolidinedione	imidazolidine-2,4-dione	Glycolylurea	imidazole-2,4(3H,5H)-dione	InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)	2,4(3H,5H)-imidazoledione	C3H4N2O2	100.07614				beilstein	110598;	;pdbechem	HYN;	;kegg	C05146;	;formula	C3H4N2O2;	;gmelin	101266;	;cas	461-72-3
chebi:91454				4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(4-morpholinyl)-1,3-dihydrobenzimidazol-2-ylidene]-2-pyridinone		CC1=CC(=CC2=C1NC(=C3C(=CC=NC3=O)NC[C@H](C4=CC(=CC=C4)Cl)O)N2)N5CCOCC5	479.960	InChI=1S/C25H26ClN5O3/c1-15-11-18(31-7-9-34-10-8-31)13-20-23(15)30-24(29-20)22-19(5-6-27-25(22)33)28-14-21(32)16-3-2-4-17(26)12-16/h2-6,11-13,21,28-30,32H,7-10,14H2,1H3/t21-/m1/s1	C25H26ClN5O3	UGQMURPIMYALPH-OAQYLSRUSA-N				lincs	LSM-1210;	;formula	C25H26ClN5O3
chebi:94134				5-[[5-(1H-benzimidazol-2-ylthio)-2-furanyl]methylidene]-3-propan-2-ylthiazolidine-2,4-dione		PMGRYRIPEBUYKR-UHFFFAOYSA-N	385.463	CC(C)N1C(=O)C(=CC2=CC=C(O2)SC3=NC4=CC=CC=C4N3)SC1=O	C18H15N3O3S2	InChI=1S/C18H15N3O3S2/c1-10(2)21-16(22)14(25-18(21)23)9-11-7-8-15(24-11)26-17-19-12-5-3-4-6-13(12)20-17/h3-10H,1-2H3,(H,19,20)		chebi:35683		lincs	LSM-4746;	;formula	C18H15N3O3S2
chebi:88579				PI(18:0/18:3(9Z,12Z,15Z))		Phosphatidylinositol(18:0/18:3w3)	1-Stearoyl-2-alpha-linolenoyl-sn-glycero-3-phosphoinositol	1-Stearoyl-2-a-linolenoyl-sn-glycero-3-phosphoinositol	PIno(36:3)	PI(18:0/18:3w3)	PIno(18:0/18:3w3)	861.092	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])(O)=O	PI(18:0/18:3)	PIno(18:0/18:3)	C45H81O13P	Phosphatidylinositol(18:0/18:3)	1-Octadecanoyl-2-(9Z,12Z,15Z-octadeatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	ULRXGRJFRFBBDW-ORXDMRBTSA-N	InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,37,40-45,48-52H,3-5,7,9-11,13,15-17,19,21-36H2,1-2H3,(H,53,54)/b8-6-,14-12-,20-18-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	PI(18:0/18:3n3)	Phosphatidylinositol(18:0/18:3n3)	PIno(18:0/18:3n3)	Phosphatidylinositol(36:3)	[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(36:3)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09811;	;metacyc	Phosphatidylinositols;	;formula	C45H81O13P;	;pmid	20671299
chebi:87237				PF-4800567		3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine	InChI=1S/C17H18ClN5O2/c18-11-2-1-3-13(8-11)25-9-14-15-16(19)20-10-21-17(15)23(22-14)12-4-6-24-7-5-12/h1-3,8,10,12H,4-7,9H2,(H2,19,20,21)	Nc1ncnc2n(nc(COc3cccc(Cl)c3)c12)C1CCOCC1	C17H18ClN5O2	PF-480	359.81000	AUMDBEHGJRZSOO-UHFFFAOYSA-N		chebi:35618		wikipedia	PF-4800567;	;pmid	21258417	22944772	23349822	23106386	20696890	19458106	20577972	22089318	24076244;	;formula	C17H18ClN5O2;	;reaxys	24283230
chebi:104401				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4	C29H39N3O4	InChI=1S/C29H39N3O4/c1-20-17-32(15-14-22-8-6-5-7-9-22)21(2)19-36-26-13-12-24(30-28(33)23-10-11-23)16-25(26)29(34)31(3)18-27(20)35-4/h5-9,12-13,16,20-21,23,27H,10-11,14-15,17-19H2,1-4H3,(H,30,33)/t20-,21-,27+/m1/s1	493.639	PRTUIZBAVMDHAZ-GNMOFYLKSA-N		chebi:24995		lincs	LSM-15765;	;formula	C29H39N3O4
chebi:73628				Phe-Ala-Gly		FPTXMUIBLMGTQH-ONGXEEELSA-N	293.31840	L-phenylalanyl-L-alanylglycine	F-A-G	L-Phe-L-Ala-Gly	C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(O)=O	FAG	C14H19N3O4	InChI=1S/C14H19N3O4/c1-9(13(20)16-8-12(18)19)17-14(21)11(15)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,15H2,1H3,(H,16,20)(H,17,21)(H,18,19)/t9-,11-/m0/s1		chebi:47923		formula	C14H19N3O4
chebi:58100				N(6),N(6),N(6)-trimethyl-L-lysine zwitterion		N(6),N(6),N(6)-trimethyl-L-lysine	MXNRLFUSFKVQSK-QMMMGPOBSA-O	189.27520	(2S)-2-azaniumyl-6-(trimethylazaniumyl)hexanoate	C9H21N2O2	C[N+](C)(C)CCCC[C@H]([NH3+])C([O-])=O	InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1				formula	C9H21N2O2
chebi:99552				1-[(2S,3R)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]urea		481.583	C23H32FN3O5S	PETXHQBGDUFNPW-SPEDKVCISA-N	InChI=1S/C23H32FN3O5S/c1-17(22(32-4)15-26(3)33(30,31)19-10-6-5-7-11-19)14-27(18(2)16-28)23(29)25-21-13-9-8-12-20(21)24/h5-13,17-18,22,28H,14-16H2,1-4H3,(H,25,29)/t17-,18-,22-/m0/s1	C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@H](CN(C)S(=O)(=O)C2=CC=CC=C2)OC		chebi:35358		lincs	LSM-10931;	;formula	C23H32FN3O5S
chebi:41511				3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenyl-1H-indole-6-carboxylic acid		[H]OC(=O)c1c([H])c([H])c2c(c(-c3c([H])c([H])c([H])c([H])c3[H])n(c2c1[H])C([H])([H])C(=O)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	C27H30N2O4	ZKEZEXYKYHYIMQ-UHFFFAOYSA-N	446.53818	InChI=1S/C27H30N2O4/c30-24(28-13-15-33-16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32)	3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenyl-1H-indole-6-carboxylic acid		chebi:38610	chebi:29347		pdbechem	CMF;	;formula	C27H30N2O4
chebi:129975				N-[[(2R,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylbenzenesulfonamide		YDVGKUJDDDVPAV-JXQFQVJHSA-N	InChI=1S/C25H35N3O5S/c1-18-15-28(19(2)17-29)25(30)14-20-13-21(26(3)4)11-12-23(20)33-24(18)16-27(5)34(31,32)22-9-7-6-8-10-22/h6-13,18-19,24,29H,14-17H2,1-5H3/t18-,19-,24-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO	489.630	C25H35N3O5S		chebi:35358		lincs	LSM-41526;	;formula	C25H35N3O5S
chebi:89492				Arginine vasopressin 1-8		Des-Gly-NH(,2)('9),[Arg('8)]-Vasopressin	C44H61N13O12S2	Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Arg	1028.169	SXYIOPJBWYQZRQ-VMPYSSHJSA-N	Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Arg [Disulfide Bridge: 1-6]	(2R)-2-{[(2R)-1-{[(4R,10R,13R,16R)-19-amino-13-benzyl-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-(C-hydroxycarbonimidoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid	C1=CC=C(C=C1)C[C@@H]2C(N[C@H](CCC(=N)O)C(NC(CC(=N)O)C(N[C@@H](CSSCC(N)C(N[C@H](CC3=CC=C(C=C3)O)C(N2)=O)=O)C(=O)N4CCC[C@@H]4C(=O)N[C@H](CCCNC(N)=N)C(O)=O)=O)=O)=O	InChI=1S/C44H61N13O12S2/c45-26-21-70-71-22-32(42(67)57-17-5-9-33(57)41(66)52-28(43(68)69)8-4-16-50-44(48)49)56-40(65)31(20-35(47)60)55-37(62)27(14-15-34(46)59)51-38(63)30(18-23-6-2-1-3-7-23)54-39(64)29(53-36(26)61)19-24-10-12-25(58)13-11-24/h1-3,6-7,10-13,26-33,58H,4-5,8-9,14-22,45H2,(H2,46,59)(H2,47,60)(H,51,63)(H,52,66)(H,53,61)(H,54,64)(H,55,62)(H,56,65)(H,68,69)(H4,48,49,50)/t26?,27-,28-,29-,30-,31?,32+,33-/m1/s1		chebi:23449		cas	37552-33-3;	;hmdb	HMDB12895;	;pmid	9861478;	;formula	C44H61N13O12S2
chebi:133192				(S)-imazapyr(1-)		2-[(4S)-4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]nicotinate	2-[(4S)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylate	260.269	[C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)[O-])=O)(C)C(C)C	2-[(S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]nicotinate	CLQMBPJKHLGMQK-ZDUSSCGKSA-M	C13H14N3O3	InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)/p-1/t13-/m0/s1		chebi:35757		formula	C13H14N3O3
chebi:128944				(1R,2aR,8bR)-1-(hydroxymethyl)-4-[(4-methoxyphenyl)-oxomethyl]-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		C23H27N3O4	ZFSASZLDLYDYGX-PCCBWWKXSA-N	409.479	CC(C)NC(=O)N1[C@H]2CN(C3=CC=CC=C3[C@H]2[C@@H]1CO)C(=O)C4=CC=C(C=C4)OC	InChI=1S/C23H27N3O4/c1-14(2)24-23(29)26-19-12-25(22(28)15-8-10-16(30-3)11-9-15)18-7-5-4-6-17(18)21(19)20(26)13-27/h4-11,14,19-21,27H,12-13H2,1-3H3,(H,24,29)/t19-,20-,21+/m0/s1				lincs	LSM-40496;	;formula	C23H27N3O4
chebi:96519				N-[[(2R,3S)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide		FWJMPRMSYCMNDB-IZVMNLJQSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)F)[C@@H](C)CO	InChI=1S/C29H36FN3O5S/c1-20-17-33(21(2)19-34)29(35)26-14-23(13-12-22-8-5-4-6-9-22)16-31-28(26)38-27(20)18-32(3)39(36,37)25-11-7-10-24(30)15-25/h7,10-11,14-16,20-22,27,34H,4-6,8-9,17-19H2,1-3H3/t20-,21-,27-/m0/s1	557.679	C29H36FN3O5S		chebi:35358		lincs	LSM-7898;	;formula	C29H36FN3O5S
chebi:71239				(2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-CoA(5-)		C26H35N7O19P3S2	5'-O-[({[4-({3-[(2-{[(2Z)-4-carboxylato-2-sulfanylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]phosphinato}oxy)phosphinato]-3'-O-phosphonatoadenosine	(2Z)-4-carboxylato-2-sulfanylbut-2-enoyl-coenzyme A(5-)	YQHFBNOCNNLEAS-WCWSGWIISA-I	906.64300	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(\\S)=C\\CC([O-])=O	InChI=1S/C26H40N7O19P3S2/c1-26(2,20(38)23(39)29-6-5-15(34)28-7-8-57-25(40)14(56)3-4-16(35)36)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(37)24(50-13)33-12-32-17-21(27)30-11-31-22(17)33/h3,11-13,18-20,24,37-38,56H,4-10H2,1-2H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/b14-3-/t13-,18-,19-,20?,24-/m1/s1				formula	C26H35N7O19P3S2
chebi:121770				3-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide		C23H20N2O3S2	436.550	InChI=1S/C23H20N2O3S2/c1-16-7-12-20-21(15-16)29-23(25-20)17-8-10-18(11-9-17)24-22(26)13-14-30(27,28)19-5-3-2-4-6-19/h2-12,15H,13-14H2,1H3,(H,24,26)	CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CCS(=O)(=O)C4=CC=CC=C4	GIFAHHVUDCKIJC-UHFFFAOYSA-N				lincs	LSM-33213;	;formula	C23H20N2O3S2
chebi:50794				(R)-2-methyl-3-oxosuccinic acid		CXJNNMFPXAHDPF-UWTATZPHSA-N	C[C@@H](C(O)=O)C(=O)C(O)=O	146.09814	C5H6O5	InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/t2-/m1/s1	(2R)-2-methyl-3-oxobutanedioic acid		chebi:50793		formula	C5H6O5
chebi:120266				3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxanyl]benzamide		CC1=CC=C(C=C1)S(=O)(=O)NCC[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	InChI=1S/C22H27FN2O5S/c1-15-5-8-19(9-6-15)31(28,29)24-12-11-18-7-10-20(21(14-26)30-18)25-22(27)16-3-2-4-17(23)13-16/h2-6,8-9,13,18,20-21,24,26H,7,10-12,14H2,1H3,(H,25,27)/t18-,20-,21+/m1/s1	450.526	NLJLXKOEVYKMMF-NRSPTQNISA-N	C22H27FN2O5S				lincs	LSM-31709;	;formula	C22H27FN2O5S
chebi:38786				phosmet		PMP	S-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl phosphorodithioate	Fosmet	Decemthion	LMNZTLDVJIUSHT-UHFFFAOYSA-N	InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3	COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O	S-((1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl)phosphorodithioic acid O,O-dimethyl ester	C11H12NO4PS2	O,O-Dimethyl phthalimidomethyl phosphorodithioate	O,O-Dimethyl S-(phthalimidomethyl) dithiophosphate	S-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl dithiophosphate	O,O-Dimethyl S-phthalimidomethyl phosphorodithioate	317.32100		chebi:82851		cas	732-11-6;	;beilstein	264869;	;kegg	D08372	C18756;	;formula	C11H12NO4PS2
chebi:114088				N-[[(2S,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclobutanecarboxamide		469.549	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@@H]1CN(C)C(=O)C4CCC4)[C@H](C)CO	C26H32FN3O4	BTFHKXNDUYKHCV-YGKZAACZSA-N	InChI=1S/C26H32FN3O4/c1-16-13-30(17(2)15-31)26(33)22-11-20(19-8-5-9-21(27)10-19)12-28-24(22)34-23(16)14-29(3)25(32)18-6-4-7-18/h5,8-12,16-18,23,31H,4,6-7,13-15H2,1-3H3/t16-,17+,23+/m0/s1				lincs	LSM-25520;	;formula	C26H32FN3O4
chebi:57273				GDP-beta-L-fucose(2-)		LQEBEXMHBLQMDB-JGQUBWHWSA-L	C16H23N5O15P2	guanosine 5'-[3-(6-deoxy-beta-L-galactopyranosyl) diphosphate]	GDP-beta-L-fucose	587.32580	InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1	C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O				beilstein	9178112;	;formula	C16H23N5O15P2
chebi:132109				sodium stearate		306.460	C18H35NaO2	sodium octadecanoate	[Na+].C(CCCCCCCCCC)CCCCCCC(=O)[O-]	Octadecanoic acid, sodium salt	Stearic acid, sodium salt	InChI=1S/C18H36O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+1/p-1	RYYKJJJTJZKILX-UHFFFAOYSA-M				wikipedia	Sodium_stearate;	;kegg	D05875;	;formula	C18H35NaO2;	;cas	822-16-2;	;pmid	25863631	26907546	26365307	26353638;	;reaxys	3576813
chebi:583099				ent-zingiberene		(5S)-5-[(1R)-1,5-dimethyl-4-hexenyl]-2-methyl-1,3-cyclohexadiene	(5S)-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene	alpha-zingiberene	ent-Zingiberene	(+)-zingiberene	204.35110	KKOXKGNSUHTUBV-CABCVRRESA-N	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m1/s1	[H][C@]1(CC=C(C)C=C1)[C@H](C)CCC=C(C)C	C15H24				beilstein	8392394;	;formula	C15H24
chebi:86112				1-[(9Z,12Z)-octadecadienoyl]-2-octadecanoyl-sn-glycero-3-phosphocholine		Phosphatidylcholine(18:2/18:0)	Phosphatidylcholine(18:2n6/18:0)	PC(18:2w6/18:0)	GPCho(18:2w6/18:0)	(2R)-3-{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}-2-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	1-Linoleoyl-2-stearoyl-sn-glycero-3-phosphocholine	786.11340	DZPKSVTWWIZUMS-FPUNCOTOSA-N	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C	PC(18:2(9Z,12Z)/18:0)	GPCho(18:2/18:0)	PC(18:2n6/18:0)	InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,42H,6-13,15,17-19,21,23-41H2,1-5H3/b16-14-,22-20-/t42-/m1/s1	PC(18:2/18:0)	C44H84NO8P	Phosphatidylcholine(18:2w6/18:0)	GPCho(18:2n6/18:0)		chebi:64433		hmdb	HMDB08135;	;formula	C44H84NO8P;	;lipid_maps_instance	LMGP01010935
chebi:77670				primary fluorescent chlorophyll catabolite(1-)		627.70730	OSTPIPDPZXSGDG-FNCUHFQMSA-M	C35H39N4O7	CCc1c(C)c(C=O)[nH]c1Cc1[nH]c2C(C3=NC(CC4NC(=O)C(C=C)=C4C)[C@@H](C)[C@@H]3CCC([O-])=O)=C(C(=O)OC)C(=O)c2c1C	InChI=1S/C35H40N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21-23,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/p-1/t17-,21-,22?,23?/m0/s1	primary fluorescent chlorophyll catabolite		chebi:35757		formula	C35H39N4O7
chebi:83668				(S)-isoconazole		Clc1ccc([C@@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1	1-[(2S)-2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole	416.12900	C18H14Cl4N2O	InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2/t18-/m1/s1	MPIPASJGOJYODL-GOSISDBHSA-N		chebi:83667		reaxys	20583119;	;formula	C18H14Cl4N2O
chebi:91166				2,3-dihydroxybenzoic acid 3-O-beta-D-xyloside		C12H14O8	286.235	C=1C=CC(O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)=C(C1C(O)=O)O	LRLNKLFTNOIZNI-LYXBDTNHSA-N	2,3-DHBA 3-O-Xyl	InChI=1S/C12H14O8/c13-6-4-19-12(10(16)9(6)15)20-7-3-1-2-5(8(7)14)11(17)18/h1-3,6,9-10,12-16H,4H2,(H,17,18)/t6-,9+,10-,12+/m1/s1	2-hydroxy-3-(beta-D-xylopyranosyloxy)benzoic acid		chebi:25389	chebi:27926		pmid	25457500;	;formula	C12H14O8
chebi:37656				methyl beta-D-mannoside		methyl beta-D-mannopyranoside	InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7-/m1/s1	C7H14O6	CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	HOVAGTYPODGVJG-ULQPCXBYSA-N	194.18246		chebi:27507	chebi:25254		beilstein	81565;	;formula	C7H14O6
chebi:48153		chebi:4114	chebi:12921	chebi:42349		D-erythrose 4-phosphate		NGHMDNPXVRFFGS-IUYQGCFVSA-N	4-O-phosphono-D-erythrose	C4H9O7P	200.08382	InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1	[H]C(=O)[C@H](O)[C@H](O)COP(O)(O)=O	D-erythrose 4-(dihydrogen phosphate)	(2R,3R)-2,3-dihydroxy-4-oxobutyl dihydrogen phosphate	D-Erythrose 4-phosphate	ERYTHOSE-4-PHOSPHATE				wikipedia	Erythrose_4-phosphate;	;cas	585-18-2;	;pdbechem	E4P;	;kegg	C00279;	;formula	C4H9O7P;	;beilstein	1710821;	;drugbank	DB03937;	;reaxys	1710821;	;knapsack	C00007472
chebi:120556				N'-[(2-chlorophenyl)-oxomethyl]-5-(trifluoromethoxy)-1H-indole-2-carbohydrazide		C1=CC=C(C(=C1)C(=O)NNC(=O)C2=CC3=C(N2)C=CC(=C3)OC(F)(F)F)Cl	InChI=1S/C17H11ClF3N3O3/c18-12-4-2-1-3-11(12)15(25)23-24-16(26)14-8-9-7-10(27-17(19,20)21)5-6-13(9)22-14/h1-8,22H,(H,23,25)(H,24,26)	OJJKLENSOJWIBV-UHFFFAOYSA-N	397.736	C17H11ClF3N3O3		chebi:46921		lincs	LSM-31999;	;formula	C17H11ClF3N3O3
chebi:70004				5,7,3',5'-tetrahydroxy-3,4'-dimethyoxyflavone		MVJHAGLBHWPKLS-UHFFFAOYSA-N	346.28830	COc1c(O)cc(cc1O)-c1oc2cc(O)cc(O)c2c(=O)c1OC	C17H14O8	InChI=1S/C17H14O8/c1-23-16-10(20)3-7(4-11(16)21)15-17(24-2)14(22)13-9(19)5-8(18)6-12(13)25-15/h3-6,18-21H,1-2H3	myricetin 3,4'-dimethyl ether	2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-methoxy-4H-chromen-4-one	3,4'-O-dimethylmyricetin		chebi:23798		pmid	21265555;	;formula	C17H14O8;	;reaxys	6745154
chebi:52666				Alexa Fluor 514 meta-isomer		CC1CC(C)(C)Nc2c1cc1c(-c3ccc(cc3C(O)=O)C(=O)ON3C(=O)CCC3=O)c3ccc(=[NH2+])c(c3oc1c2S(O)(=O)=O)S([O-])(=O)=O	MDPLSWUTRXKBKS-UHFFFAOYSA-N	C31H27N3O13S2	6-(2-carboxy-4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-9-iminio-2,2,4-trimethyl-12-sulfo-1,3,4,9-tetrahydro-2H-chromeno[3,2-g]quinoline-10-sulfonate	InChI=1S/C31H27N3O13S2/c1-13-12-31(2,3)33-24-17(13)11-19-23(15-5-4-14(10-18(15)29(37)38)30(39)47-34-21(35)8-9-22(34)36)16-6-7-20(32)27(48(40,41)42)25(16)46-26(19)28(24)49(43,44)45/h4-7,10-11,13,32-33H,8-9,12H2,1-3H3,(H,37,38)(H,40,41,42)(H,43,44,45)	713.68800				formula	C31H27N3O13S2
chebi:114417				6-(2,4-dichlorophenyl)-1,5-diazabicyclo[3.1.0]hexane		InChI=1S/C10H10Cl2N2/c11-7-2-3-8(9(12)6-7)10-13-4-1-5-14(10)13/h2-3,6,10H,1,4-5H2	MHSDNZOIEHWIIL-UHFFFAOYSA-N	C1CN2C(N2C1)C3=C(C=C(C=C3)Cl)Cl	C10H10Cl2N2	229.106		chebi:23697		lincs	LSM-25878;	;formula	C10H10Cl2N2
chebi:88643				PI(18:1(9Z)/20:3(5Z,8Z,11Z))		[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	Phosphatidylinositol(18:1/20:3)	InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21-22,24,28,30,39,42-47,50-54H,3-16,20,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b19-17-,21-18-,24-22-,30-28-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	PI(18:1/20:3)	PIno(18:1/20:3)	Phosphatidylinositol(38:4)	PI(18:1w9/20:3w9)	PIno(18:1n9/20:3n9)	PI(38:4)	1-(9Z-Octadecenoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	C47H83O13P	887.130	PI(18:1n9/20:3n9)	Phosphatidylinositol(18:1n9/20:3n9)	1-Oleoyl-2-meadoyl-sn-glycero-3-phosphoinositol	UAMKTZVXBAQZPT-UUMWKJOESA-N	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])(O)=O	Phosphatidylinositol(18:1w9/20:3w9)	PIno(38:4)	PIno(18:1w9/20:3w9)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09842;	;metacyc	Phosphatidylinositols;	;formula	C47H83O13P;	;pmid	20671299
chebi:89196				PC(20:3(5Z,8Z,11Z)/22:1(13Z))		Phosphatidylcholine(20:3/22:1)	1-Meadoyl-2-erucoyl-sn-glycero-3-phosphocholine	GPCho(20:3w9/22:1w9)	Lecithin	866.243	InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h20-23,28,30,34,36,48H,6-19,24-27,29,31-33,35,37-47H2,1-5H3/b22-20-,23-21-,30-28-,36-34-/t48-/m1/s1	PC(20:3/22:1)	Phosphatidylcholine(42:4)	GPCho(20:3n9/22:1n9)	PC aa C42:4	PC(20:3w9/22:1w9)	PC(20:3n9/22:1n9)	GPCho(42:4)	(2-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(20:3n9/22:1n9)	Phosphatidylcholine(20:3w9/22:1w9)	C50H92NO8P	PC(42:4)	GPCho(20:3/22:1)	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	QLUBHBLHAFOGNI-FLBVHRRTSA-N		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08382;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H92NO8P;	;pmid	24023812
chebi:30670				tricarbonyl(diethylenetriamine)molybdenum		InChI=1S/C4H13N3.3CO.Mo/c5-1-3-7-4-2-6;3*1-2;/h7H,1-6H2;;;;	[Mo(CO)3Dien]	283.13654	[H][N]1([H])CC[N]2([H])CC[N]([H])([H])[Mo]12(C#[O])(C#[O])C#[O]	tricarbonyl[N-(2-aminoethyl)ethane-1,2-diamine]molybdenum(0)	[Mo(CO)3(dien)]	PZQIVTVPYSGKIF-UHFFFAOYSA-N	C7H13MoN3O3				gmelin	281041;	;molbase	279;	;formula	C7H13MoN3O3
chebi:63082				N-[2-hydroxy-5-(1-hydroxy-2-\{[1-(4-methoxyphenyl)propan-2-yl]amino\}ethyl)phenyl]formamide		BPZSYCZIITTYBL-UHFFFAOYSA-N	N-[2-hydroxy-5-(1-hydroxy-2-{[2-(4-methoxyphenyl)-1-methylethyl]amino}ethyl)phenyl]formamide	2'-hydroxy-5'-(1-hydroxy-2-((p-methoxy-alpha-methylphenethyl)amino)ethyl)formanilide	344.40490	[H]C(=O)Nc1cc(ccc1O)C(O)CNC(C)Cc1ccc(OC)cc1	InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)	2'-hydroxy-5'-{1-hydroxy-2-[(p-methoxy-alpha-methylphenethyl)amino]ethyl}formanilide	C19H24N2O4		chebi:25990	chebi:35681	chebi:24079		cas	73573-87-2;	;kegg	D07990	C07805;	;formula	C19H24N2O4
chebi:130748				[(8R,9S,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C26H32N2O4S/c1-20-8-3-4-10-25(20)33(30,31)27-15-5-6-16-28-23(18-27)26(24(28)19-29)22-13-11-21(12-14-22)9-7-17-32-2/h3-4,8,10-14,23-24,26,29H,5-6,15-19H2,1-2H3/t23-,24-,26-/m0/s1	CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C#CCOC	MQIXLZJMWPJVMP-GNKBHMEESA-N	468.610	C26H32N2O4S				lincs	LSM-42297;	;formula	C26H32N2O4S
chebi:55313				alcuronium		666.89340	C44H50N4O2	[H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\\C1=C\\CO)c1ccccc1N1\\C=C3\\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\\C5=C\\CO)c5ccccc5N(\\C=C2/[C@@]41[H])[C@@]37[H]	Diallylbis(nortoxiferine)	4,4'-Didemethyl-4,4'-di-2-propenyl-toxiferine I (9CI)	Diallylnortoxiferine	(1R,3aR,9Z,10S,11aS,12R,14aR,19aS,20Z,20bS,21S,22aS,23E,26E)-23,26-bis(2-hydroxyethylidene)-1,12-di(prop-2-en-1-yl)-1,2,3,10,11,11a,12,13,14,21,22,22a-dodecahydro-19aH,20bH-1,21:10,12-diethanodipyrrolo[3,2-f:3,2-f'][1,5]diazocino[3,2,1-jk:7,6,5-j'k']dicarbazole-1,12-diium	InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-/m0/s1	Alcuronum	MUQUYTSLDVKIOF-CHJKCJHBSA-N	N,N'-diallyl-bis-nor-toxiferine	N,N'-Diallylnortoxiferinium	Diallyltoxiferine	Alloferine				beilstein	4101239;	;cas	23214-96-2;	;pmid	6196640	7818127	12039641;	;formula	C44H50N4O2;	;reaxys	4101239
chebi:95361				(2S,3R,4S)-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]-2-azetidinecarbonitrile		C23H21FN2O2	376.424	InChI=1S/C23H21FN2O2/c1-15(2)6-7-16-8-10-17(11-9-16)22-20(13-25)26(21(22)14-27)23(28)18-4-3-5-19(24)12-18/h3-5,8-12,15,20-22,27H,14H2,1-2H3/t20-,21-,22-/m1/s1	DGEMMPDKDCWCNC-YPAWHYETSA-N	CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2C#N)C(=O)C3=CC(=CC=C3)F)CO				lincs	LSM-6740;	;formula	C23H21FN2O2
chebi:31559				Esonarimod		Esonarimod	C14H16O4S				cas	101973-77-7;	;kegg	D01102;	;formula	C14H16O4S
chebi:106892				4-(dimethylamino)-N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		610.828	InChI=1S/C35H54N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h7-9,14-15,17-18,21,26-28,33,40H,10-13,16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27+,28-,33+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	C35H54N4O5	YHPMBPSGDQLXHP-CPWWYQHDSA-N		chebi:24995		lincs	LSM-18246;	;formula	C35H54N4O5
chebi:74309				pentadecanoyl-CoA(4-)		VLBCUOVMSMAIJC-VTINEICCSA-J	pentadecanoyl-coenzyme A(4-)	pentadecanoyl-CoA	C36H60N7O17P3S	987.88500	CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pentadecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)	InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,46-47H,4-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/t25-,29-,30-,31+,35-/m1/s1		chebi:83139	chebi:77332		metacyc	CPD-14724;	;formula	C36H60N7O17P3S
chebi:53070				2,4-dinitrobenzenesulfonic acid		OVOJUAKDTOOXRF-UHFFFAOYSA-N	OS(=O)(=O)c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O	2,4-Dinitrobenzenesulphonic acid	2,4-dinitrobenzene sulphonic acid	2,4-dinitrobenzene-1-sulfonic acid	C6H4N2O7S	DNBSA	DNBA	2,4-dinitrobenzene sulfonic acid	2,4-dinitrobenzene-1-sulphonic acid	DNBS	248.17000	InChI=1S/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)	2,4-Dinitrobenzenesulfonic acid	2,4-DNBSA	dinitrobenzenesulfonic acid		chebi:33555		cas	89-02-1;	;gmelin	5198;	;formula	C6H4N2O7S;	;beilstein	2147447;	;reaxys	2147447;	;pmid	21915296	23554310	15307184	8466279	22144769	20336084	11739495	21354356	20631061	7994925	23494123
chebi:121797				6-(2-methyl-1-piperidinyl)-5-nitro-4-pyrimidinamine		FTJQTRQPROZQMN-UHFFFAOYSA-N	CC1CCCCN1C2=C(C(=NC=N2)N)[N+](=O)[O-]	237.259	InChI=1S/C10H15N5O2/c1-7-4-2-3-5-14(7)10-8(15(16)17)9(11)12-6-13-10/h6-7H,2-5H2,1H3,(H2,11,12,13)	C10H15N5O2				lincs	LSM-33240;	;formula	C10H15N5O2
chebi:77548				trans-2-undecenoyl-CoA(4-)		InChI=1S/C32H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h11-12,19-21,25-27,31,42-43H,4-10,13-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-4/b12-11+/t21-,25-,26-,27+,31-/m1/s1	929.76500	trans-2-undecenoyl-CoA	(E)-2-undecenoyl-CoA(4-)	CCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	2-trans-undecenoyl-CoA	(E)-2-undecenoyl-coenzyme A(4-)	2E-undecenoyl-CoA	CAVMKINPGRCURL-PHHHIDLGSA-J	trans-2-undecenoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E)-undec-2-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}	C32H50N7O17P3S		chebi:90546	chebi:58856	chebi:77331		pmid	16020546;	;formula	C32H50N7O17P3S;	;metacyc	CPD-15656
chebi:109426				5-amino-4-(1,3-benzothiazol-2-yl)-1-cyclohexyl-2H-pyrrol-3-one		InChI=1S/C17H19N3OS/c18-16-15(17-19-12-8-4-5-9-14(12)22-17)13(21)10-20(16)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10,18H2	ZKFARNQRVNQGBF-UHFFFAOYSA-N	C1CCC(CC1)N2CC(=O)C(=C2N)C3=NC4=CC=CC=C4S3	313.419	C17H19N3OS				lincs	LSM-20824;	;formula	C17H19N3OS
chebi:104116				1-(4,6-dimethyl-2-pyrimidinyl)-2-[(4-methylphenyl)methyl]guanidine		269.345	YXSUMTZEYLAKDC-UHFFFAOYSA-N	InChI=1S/C15H19N5/c1-10-4-6-13(7-5-10)9-17-14(16)20-15-18-11(2)8-12(3)19-15/h4-8H,9H2,1-3H3,(H3,16,17,18,19,20)	C15H19N5	CC1=CC=C(C=C1)CN=C(N)NC2=NC(=CC(=N2)C)C				lincs	LSM-15474;	;formula	C15H19N5
chebi:114880				N-[[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-sulfanylidenemethyl]-2-methylbenzamide		C19H19N3OS2	CC1CCC2=C(C1)SC(=C2C#N)NC(=S)NC(=O)C3=CC=CC=C3C	InChI=1S/C19H19N3OS2/c1-11-7-8-14-15(10-20)18(25-16(14)9-11)22-19(24)21-17(23)13-6-4-3-5-12(13)2/h3-6,11H,7-9H2,1-2H3,(H2,21,22,23,24)	369.507	HCVKEOMJMKJSJH-UHFFFAOYSA-N		chebi:22723		lincs	LSM-26342;	;formula	C19H19N3OS2
chebi:28002		chebi:23257	chebi:10450		(3Z,6Z)-dodecadienoyl-CoA		InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,11-12,20-22,26-28,32,43-44H,4-7,10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b9-8-,12-11-/t22-,26-,27-,28+,32-/m1/s1	CCCCC\\C=C/C\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(3Z,6Z)-dodecadienoyl-CoA(4-)cis,cis-dodeca-3,6-dienoyl-coenzyme A	cis,cis-dodeca-3,6-dienoyl-CoA	cis,cis-3,6-dodecadienoyl-coenzyme A	cis,cis-dodeca-3,6-dienoyl-coenzyme A	cis,cis-3,6-Dodecadienoyl-CoA	C33H54N7O17P3S	945.80612	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z,6Z)-dodeca-3,6-dienoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	KEPSPLQXVPROMK-ASJCJLDXSA-N		chebi:61907	chebi:51006		kegg	C05280;	;hmdb	HMDB03952;	;formula	C33H54N7O17P3S
chebi:73751				(13Z)-8-hydroxyoctadecene-9,11-diynoic acid		290.39720	BFYLXOBBDBQUMB-WAYWQWQTSA-N	8-hydroxy-13Z-octadecene-9,11-diynoic acid	(13Z)-8-hydroxyoctadec-13-ene-9,11-diynoic acid	CCCC\\C=C/C#CC#CC(O)CCCCCCC(O)=O	C18H26O3	InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h5-6,17,19H,2-4,9-10,12-13,15-16H2,1H3,(H,20,21)/b6-5-		chebi:73750	chebi:24654		reaxys	1914831;	;formula	C18H26O3;	;lipid_maps_instance	LMFA02000199
chebi:36973				graphene		graphene	Graphen	840.752	grafeno	C70	graphene layer	C12=C3C4=C5C6=C7C=8C(*)=C5C(=C(*)C4=C(C1=C(*)C9=C%10C2=C%11C%12=C3C6=C%13C%14=C7C=%15C=%16C%17=C%14C%18=C%19C%20=C%21C(=C%22C(C(*)=C%21C(*)=C(C%20=C(C%18=C(*)C%17=C(*)C%23=C(C(=C(C(C%16%23)=C(C%15C8*)*)*)*)*)*)*)=C(C=%24C(=C%11%22)C%10=C%25C(=C9*)C(*)=C(C(=C%25C%24*)*)*)*)C%12=C%19%13)*)*	C				formula	C70	C
chebi:35774				CDP-glycerols				chebi:37739		formula	
chebi:81695				4-[2-(5-Carboxy-2-hydroxy-3-methoxyphenyl)-2-oxoethylidene]-2-hydroxy-2-pentenedioate		InChI=1S/C15H12O10/c1-25-11-5-6(13(19)20)2-8(12(11)18)9(16)3-7(14(21)22)4-10(17)15(23)24/h2-5,17-18H,1H3,(H,19,20)(H,21,22)(H,23,24)/b7-3+,10-4+	C15H12O10	VZGTUGLDTXOTPI-DROBUMMNSA-N	352.24980	COc1cc(cc(C(=O)\\C=C(/C=C(/O)C(O)=O)C(O)=O)c1O)C(O)=O		chebi:25238		kegg	C18349;	;formula	C15H12O10
chebi:114878				4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-furo[3,2-b]pyrrolecarboxylic acid ethyl ester		CCOC(=O)C1=CC2=C(N1CC(=O)N3CCCC4=CC=CC=C43)C=CO2	LVRHABGQKFQNCY-UHFFFAOYSA-N	352.385	C20H20N2O4	InChI=1S/C20H20N2O4/c1-2-25-20(24)17-12-18-16(9-11-26-18)22(17)13-19(23)21-10-5-7-14-6-3-4-8-15(14)21/h3-4,6,8-9,11-12H,2,5,7,10,13H2,1H3				lincs	LSM-26340;	;formula	C20H20N2O4
chebi:55547				(R)-2-hydroxy-4-(hydroxymethylphosphinyl)butyrate		(2R)-2-hydroxy-4-[hydroxy(methyl)phosphoryl]butanoate	(R)-2-hydroxy-4-(hydroxymethylphosphinyl)butanoate		chebi:36059		
chebi:111739				N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclohexanecarboxamide		431.569	InChI=1S/C24H37N3O4/c1-16-13-27(17(2)15-28)24(30)19-11-8-12-20(22(19)31-21(16)14-26(3)4)25-23(29)18-9-6-5-7-10-18/h8,11-12,16-18,21,28H,5-7,9-10,13-15H2,1-4H3,(H,25,29)/t16-,17-,21-/m0/s1	ROULRCQEBOLPNZ-FIKGOQFSSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)C)[C@@H](C)CO	C24H37N3O4				lincs	LSM-23153;	;formula	C24H37N3O4
chebi:77867				ferrirubin		(cyclo{glycyl-L-seryl-L-seryl-N(5)-(hydroxy-kappaO)-N(5)-[(2Z)-5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]-L-ornithyl-N(5)-(hydroxy-kappaO)-N(5)-[(2Z)-5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]-L-ornithyl-N(5)-hydroxy-kappaO-N(5)-[(2Z)-5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl]-L-ornithyl})iron	SEQVPEQKJMMKNO-RQCMKQRDSA-N	OCC\\C(=C/C1=[O+][Fe-3]2345[O+]=C(\\C=C(\\C)CCO)N(CCC[C@H]6C(NCC(N[C@@H](CO)C(N[C@@H](CO)C(N[C@H](C(N[C@H](C(N6)=O)CCCN(C(\\C=C(\\C)CCO)=[O+]2)O3)=O)CCCN1O4)=O)=O)=O)=O)O5)C	InChI=1S/C41H64N9O17.Fe/c1-25(10-16-51)19-34(57)48(65)13-4-7-28-37(60)42-22-33(56)43-31(23-54)40(63)47-32(24-55)41(64)46-30(9-6-15-50(67)36(59)21-27(3)12-18-53)39(62)45-29(38(61)44-28)8-5-14-49(66)35(58)20-26(2)11-17-52;/h19-21,28-32,51-55H,4-18,22-24H2,1-3H3,(H,42,60)(H,43,56)(H,44,61)(H,45,62)(H,46,64)(H,47,63);/q-3;+3/b25-19-,26-20-,27-21-;/t28-,29-,30-,31-,32-;/m0./s1	Ferrirhodin	C41H64FeN9O17	1010.84200		chebi:61414		cas	29825-06-7;	;pmid	2088417;	;formula	C41H64FeN9O17
chebi:80117				A28086B		CC[C@H]([C@@H]1O[C@@H]([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@@]3(O[C@@]4(CC[C@](C)(O4)C4CC[C@](O)(CC)[C@H](C)O4)C(=O)C=C3)[C@H](C)C[C@@H]2C)[C@@H](C)C[C@@H]1C)C(O)=O	763.00930	FBLJTCGAXDPRJH-BEXJWCDGSA-N	Narasin B	C43H70O11	InChI=1S/C43H70O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-31,33-34,36-38,45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)/t23-,24-,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,37+,38-,40-,41+,42-,43-/m0/s1				kegg	C15834;	;formula	C43H70O11
chebi:110511				2-[(1R,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		JQYAUOPJHODSNH-PMTIONAUSA-N	487.977	C25H30ClN3O5	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl	InChI=1S/C25H30ClN3O5/c1-29(2)13-24(32)28-17-7-8-21-19(9-17)20-10-18(33-22(14-30)25(20)34-21)11-23(31)27-12-15-3-5-16(26)6-4-15/h3-9,18,20,22,25,30H,10-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,20+,22+,25-/m0/s1		chebi:22475		lincs	LSM-21958;	;formula	C25H30ClN3O5
chebi:127166				(2R)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		548.695	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3OC)O[C@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO	HMUARYDFQRHBAD-BBANNHEPSA-N	C31H36N2O5S	InChI=1S/C31H36N2O5S/c1-23-19-33(24(2)22-34)39(35,36)31-17-15-25(14-16-27-12-8-9-13-28(27)37-4)18-29(31)38-30(23)21-32(3)20-26-10-6-5-7-11-26/h5-13,15,17-18,23-24,30,34H,19-22H2,1-4H3/t23-,24+,30-/m0/s1				lincs	LSM-38727;	;formula	C31H36N2O5S
chebi:62368				Ac-Cha-Arg-MePhg-Met-Ala-Ser-tLeu-NH2		918.15700	Ac-(Cha)R(MePhg)MAS(tLeu)-NH2	C43H71N11O9S	Ac(Cha)Arg(MePhg)MetAlaSer(tLeu)-NH2	TUCXIPWOBWBJME-LRMIZQCZSA-N	N-{(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)(methyl)amino]-2-phenylacetyl}-L-methionyl-L-alanyl-L-seryl-3-methyl-L-valinamide	CSCC[C@H](NC(=O)[C@@H](N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)C(C)(C)C	InChI=1S/C43H71N11O9S/c1-25(36(58)52-32(24-55)39(61)53-34(35(44)57)43(3,4)5)48-37(59)29(20-22-64-7)50-40(62)33(28-17-12-9-13-18-28)54(6)41(63)30(19-14-21-47-42(45)46)51-38(60)31(49-26(2)56)23-27-15-10-8-11-16-27/h9,12-13,17-18,25,27,29-34,55H,8,10-11,14-16,19-24H2,1-7H3,(H2,44,57)(H,48,59)(H,49,56)(H,50,62)(H,51,60)(H,52,58)(H,53,61)(H4,45,46,47)/t25-,29-,30-,31-,32-,33-,34+/m0/s1		chebi:25676		reaxys	8672300;	;formula	C43H71N11O9S
chebi:32050				Premithramycin B		1093.126	HCTADUCAPFYREF-OFWAWROCSA-N	C53H72O24	Premithramycin B	InChI=1S/C53H72O24/c1-18-29(73-34-14-30(43(58)21(4)69-34)74-33-13-28(55)42(57)20(3)68-33)12-26-10-25-11-27-48(67-9)47(62)38(19(2)54)50(64)53(27,51(65)40(25)46(61)39(26)41(18)56)77-36-16-32(45(60)23(6)71-36)75-35-15-31(44(59)22(5)70-35)76-37-17-52(8,66)49(63)24(7)72-37/h10,12,20-24,27-28,30-37,42-45,48-49,55-63,66H,11,13-17H2,1-9H3/t20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,42-,43-,44+,45-,48+,49-,52+,53-/m1/s1	CO[C@H]1[C@@H]2Cc3cc4cc(O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)c(C)c(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1O				kegg	C12388;	;formula	C53H72O24
chebi:37288				gadolinium trichloride		MEANOSLIBWSCIT-UHFFFAOYSA-K	263.60810	InChI=1S/3ClH.Gd/h3*1H;/q;;;+3/p-3	GdCl3	Cl3Gd	Cl[Gd](Cl)Cl	gadolinium(III) chloride	gadolinium chloride	[GdCl3]	gadolinium trichloride	gadolinium(3+) chloride				cas	10138-52-0;	;gmelin	2240;	;formula	Cl3Gd;	;molbase	1286
chebi:105422				4-chloro-N-[(8-phenylmethoxy-2-quinolinyl)methylideneamino]benzamide		415.872	C24H18ClN3O2	VPHGVZNVGCNSQR-UHFFFAOYSA-N	InChI=1S/C24H18ClN3O2/c25-20-12-9-19(10-13-20)24(29)28-26-15-21-14-11-18-7-4-8-22(23(18)27-21)30-16-17-5-2-1-3-6-17/h1-15H,16H2,(H,28,29)	C1=CC=C(C=C1)COC2=CC=CC3=C2N=C(C=C3)C=NNC(=O)C4=CC=C(C=C4)Cl				lincs	LSM-16785;	;formula	C24H18ClN3O2
chebi:39083				linkable imatinib analogue		Cc1ccc(NC(=O)c2ccc(CN3CCN(CCN)CC3)cc2)cc1Nc1nccc(n1)-c1cccnc1	522.64428	InChI=1S/C30H34N8O/c1-22-4-9-26(19-28(22)36-30-33-13-10-27(35-30)25-3-2-12-32-20-25)34-29(39)24-7-5-23(6-8-24)21-38-17-15-37(14-11-31)16-18-38/h2-10,12-13,19-20H,11,14-18,21,31H2,1H3,(H,34,39)(H,33,35,36)	C30H34N8O	4-{[4-(2-aminoethyl)piperazin-1-yl]methyl}-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide	GYQHZALGPJRESJ-UHFFFAOYSA-N				formula	C30H34N8O
chebi:108871				N-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		529.650	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO	C27H35N3O6S	MWSPHKIBVREWDU-MHPIHPPYSA-N	InChI=1S/C27H35N3O6S/c1-18-15-30(19(2)17-31)26(32)14-21-13-22(28-27(33)20-9-10-20)11-12-24(21)36-25(18)16-29(3)37(34,35)23-7-5-4-6-8-23/h4-8,11-13,18-20,25,31H,9-10,14-17H2,1-3H3,(H,28,33)/t18-,19-,25-/m0/s1		chebi:35358		lincs	LSM-20270;	;formula	C27H35N3O6S
chebi:86223				1-tetradecyl-2-hexadecanoyl-sn-glycero-3-phosphocholine		BYMZZQJJOHDZOU-DIPNUNPCSA-N	692.00220	PC(O-14:0/16:0)	1-Myristyl-2-palmitoyl-sn-glycero-3-phosphocholine	C38H78NO7P	CCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	(2R)-2-(hexadecanoyloxy)-3-(tetradecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	InChI=1S/C38H78NO7P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-38(40)46-37(36-45-47(41,42)44-34-32-39(3,4)5)35-43-33-30-28-26-24-22-19-17-15-13-11-9-7-2/h37H,6-36H2,1-5H3/t37-/m1/s1		chebi:85565	chebi:36702		hmdb	HMDB13341;	;formula	C38H78NO7P;	;lipid_maps_instance	LMGP01020012
chebi:87427				ethyl laurate		228.37090	CCCCCCCCCCCC(=O)OCC	C14H28O2	Ethyl laurinate	lauric acid ethyl ester	ethyl dodecanoate	dodecanoic acid ethyl ester	MMXKVMNBHPAILY-UHFFFAOYSA-N	InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3		chebi:78206		cas	106-33-2;	;hmdb	HMDB33788;	;reaxys	1769671;	;formula	C14H28O2
chebi:57417				2,3-dihydroxybenzoyl 5'-adenylate(1-)		2,3-dihydroxybenzoyl 5'-adenylate	C17H17N5O10P	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O	482.31810	5'-O-{[(2,3-dihydroxybenzoyl)oxy]phosphinato}adenosine	ULPVJDOMCRTJSN-RVXWVPLUSA-M	InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/p-1/t9-,12-,13-,16-/m1/s1				formula	C17H17N5O10P
chebi:80798				bufadienolide		C[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@]34C)[C@H]1CC[C@@H]2c1ccc(=O)oc1	YBPMPRDOWHIVNA-XTBIJCDISA-N	354.52560	InChI=1S/C24H34O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h6,11,15,17-21H,3-5,7-10,12-14H2,1-2H3/t17?,18-,19+,20+,21-,23-,24+/m0/s1	C24H34O2	bufa-20,22-dienolide		chebi:83967		cas	29565-35-3;	;wikipedia	Bufadienolide;	;kegg	C16921;	;reaxys	14760355;	;formula	C24H34O2
chebi:121346				1-(2-fluorophenyl)-3-[[1-[(4-fluorophenyl)methyl]-2-oxo-3-indolylidene]amino]thiourea		422.452	C1=CC=C2C(=C1)C(=NNC(=S)NC3=CC=CC=C3F)C(=O)N2CC4=CC=C(C=C4)F	C22H16F2N4OS	KUKUXGQIXGBBQJ-UHFFFAOYSA-N	InChI=1S/C22H16F2N4OS/c23-15-11-9-14(10-12-15)13-28-19-8-4-1-5-16(19)20(21(28)29)26-27-22(30)25-18-7-3-2-6-17(18)24/h1-12H,13H2,(H2,25,27,30)				lincs	LSM-32789;	;formula	C22H16F2N4OS
chebi:70901				N-henicosadienoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		C43H83N2O6P	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	N-heneicosadienoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		chebi:70775		formula	C43H83N2O6P
chebi:9038				Sarsaparilloside		C57H96O28	InChI=1S/C57H96O28/c1-21(19-75-50-43(69)40(66)36(62)30(16-58)79-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)78-54-49(84-53-46(72)42(68)38(64)32(18-60)81-53)47(73)48(83-52-45(71)39(65)35(61)23(3)77-52)33(82-54)20-76-51-44(70)41(67)37(63)31(17-59)80-51/h21-54,58-74H,6-20H2,1-5H3/t21-,22-,23-,24+,25-,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,47-,48+,49+,50+,51+,52-,53-,54+,55-,56-,57+/m0/s1	SUHZCFHVHYUSEP-UVSPAHOSSA-N	C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1229.358	Sarsaparilloside				cas	24333-07-1;	;kegg	C08911;	;knapsack	C00003589;	;formula	C57H96O28
chebi:59115				clopenthixol		400.96500	2-{4-[3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]piperazin-1-yl}ethan-1-ol	InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2	[H]C(CCN1CCN(CCO)CC1)=C1c2ccccc2Sc2ccc(Cl)cc12	Chlorpenthixol	clopentixol	4-(3-(2-Chlorothioxanthen-9-ylidene)propyl)-1-piperazineethanol	clopenthixolum	2-{4-[3-(2-chloro-10H-dibenzo[b,e]thiopyran-10-ylidene)propyl]piperazin-1-yl}ethanol	WFPIAZLQTJBIFN-UHFFFAOYSA-N	C22H25ClN2OS	4-(3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol		chebi:15734		wikipedia	Clopenthixol;	;beilstein	899403;	;lincs	LSM-2631;	;kegg	D02613;	;formula	C22H25ClN2OS;	;cas	982-24-1;	;patent	US3116291	BE585338;	;pmid	1650428
chebi:34968				SR95531		287.314	COc1ccc(cc1)-c1ccc(=N)n(CCCC(O)=O)n1	InChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20)	ACVGNKYJVGNLIL-UHFFFAOYSA-N	SR95531	C15H17N3O3		chebi:51683		lincs	LSM-3799;	;kegg	C13796;	;formula	C15H17N3O3
chebi:60791				lidocaine hydrochloride monohydrate		lidocaine hydrochloride	288.81400	InChI=1S/C14H22N2O.ClH.H2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;;/h7-9H,5-6,10H2,1-4H3,(H,15,17);1H;1H2	2-(diethylamino)-2',6'-acetoxylidide monohydrochloride monohydrate	YECIFGHRMFEPJK-UHFFFAOYSA-N	C14H25ClN2O2	2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide monohydrochloride monohydrate	Xylocard	diethylaminoacet-2,6-xylidide hydrochloride monohydrate	N-(2,6-dimethylphenyl)-N(2),N(2)-diethylglycinamide hydrochloride--water (1/1)	O.[Cl-].CC[NH+](CC)CC(=O)Nc1c(C)cccc1C				cas	6108-05-0;	;drugbank	DB00281;	;kegg	D08127;	;reaxys	18845016;	;formula	C14H25ClN2O2
chebi:31071				2,3,9,10-tetrahydroxyberbine		Oc1cc2CCN3Cc4c(CC3c2cc1O)ccc(O)c4O	299.32120	C17H17NO4	InChI=1S/C17H17NO4/c19-14-2-1-9-5-13-11-7-16(21)15(20)6-10(11)3-4-18(13)8-12(9)17(14)22/h1-2,6-7,13,19-22H,3-5,8H2	5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline-2,3,9,10-tetrol	TVKAUFJQMRSZFH-UHFFFAOYSA-N				kegg	C12330;	;reaxys	43264;	;formula	C17H17NO4
chebi:87651				victoria blue B		[Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(Nc2ccccc2)c2ccccc12	InChI=1S/C33H31N3.ClH/c1-35(2)27-18-14-24(15-19-27)33(25-16-20-28(21-17-25)36(3)4)31-22-23-32(30-13-9-8-12-29(30)31)34-26-10-6-5-7-11-26;/h5-23H,1-4H3;1H	LLWJPGAKXJBKKA-UHFFFAOYSA-N	C.I. Basic Blue 26	victoria blue	Victoria Pure Blue B	C33H32ClN3	(4-((4-Anilino-1-naphthyl)(4-(dimethylamino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)dimethylammonium chloride	basic blue 26	C.I. 44045	506.08000	4-{(4-anilinonaphthalen-1-yl)[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride				cas	2580-56-5;	;pmid	25428635	23988533;	;formula	C33H32ClN3;	;reaxys	3900350
chebi:27466		chebi:400	chebi:18754		(S)-3-hydroxytetradecanoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxytetradecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	993.89044	C35H62N7O18P3S	(S)-3-Hydroxytetradecanoyl-CoA	OXBHKMHNDGRDCZ-STLSENOWSA-N	CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t23-,24+,28+,29+,30-,34+/m0/s1		chebi:20060	chebi:15455		kegg	C05260;	;formula	C35H62N7O18P3S
chebi:78896				tetradecenoate		C14H25O2	225.3471	[O-]C([*])=O		chebi:57560	chebi:82680		formula	C14H25O2
chebi:114092				N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		535.632	C30H37N3O6	InChI=1S/C30H37N3O6/c1-20-17-33(21(2)19-34)30(36)26-15-23(9-8-22-6-5-7-25(14-22)37-4)16-31-28(26)39-27(20)18-32(3)29(35)24-10-12-38-13-11-24/h5-7,14-16,20-21,24,27,34H,10-13,17-19H2,1-4H3/t20-,21-,27-/m0/s1	QMNGWUQFDFUPIZ-IZVMNLJQSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC(=CC=C3)OC)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO		chebi:51683		lincs	LSM-25524;	;formula	C30H37N3O6
chebi:39236				alpha-farnesene		3,7,11-trimethyldodeca-1,3,6,10-tetraene	[H]C(CC([H])=C(C)C=C)=C(C)CCC=C(C)C	3,7,11-trimethyl-1,3,6,10-dodecatetraene	CXENHBSYCFFKJS-UHFFFAOYSA-N	InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3	2,6,10-trimethyldodeca-2,6,9,11-tetraene	C15H24	204.35106		chebi:39237		beilstein	1702194;	;cas	502-61-4;	;formula	C15H24
chebi:87238				3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate		C18H14N3O3S	3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate	[O-]S(=O)(=O)c1cccc(c1)N=Nc1ccc(Nc2ccccc2)cc1	HLISYGBBLOOIQF-UHFFFAOYSA-M	InChI=1S/C18H15N3O3S/c22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14/h1-13,19H,(H,22,23,24)/p-1	352.38800		chebi:33554		reaxys	1830231;	;formula	C18H14N3O3S
chebi:68259				14-hydroxyplatensic acid methyl ester		320.38020	[H][C@]12C[C@]3([H])O[C@@]1(C)[C@H](O)[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)OC)[C@]31[H]	methyl 3-[(1S,4aS,5R,6R,7S,9S,9aR)-5-hydroxy-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoate	C18H24O5	InChI=1S/C18H24O5/c1-16(6-5-13(20)22-3)12(19)4-7-18-9-10-8-11(14(16)18)23-17(10,2)15(18)21/h4,7,10-11,14-15,21H,5-6,8-9H2,1-3H3/t10-,11+,14+,15+,16-,17-,18-/m1/s1	FBBBYTFYYNYGMH-MKJSHFIQSA-N		chebi:3992	chebi:37407	chebi:35681	chebi:25248		pmid	21214253;	;formula	C18H24O5
chebi:70444				3''O-acetylpolygalacin D2		1413.50150	InChI=1S/C65H104O33/c1-25-45(93-52-42(80)46(31(73)21-86-52)94-57-50(83)64(85,23-69)24-88-57)48(90-26(2)70)44(82)54(89-25)96-49-37(75)30(72)20-87-56(49)98-58(84)65-14-13-59(3,4)15-28(65)27-9-10-35-60(5)16-29(71)51(61(6,22-68)34(60)11-12-62(35,7)63(27,8)17-36(65)74)97-55-43(81)47(39(77)33(19-67)92-55)95-53-41(79)40(78)38(76)32(18-66)91-53/h9,25,28-57,66-69,71-83,85H,10-24H2,1-8H3/t25-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38+,39+,40-,41+,42+,43+,44+,45-,46-,47-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-,60-,61+,62+,63+,64+,65+/m0/s1	C65H104O33	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@@]3([H])O[C@@H]3O[C@@H](C)[C@]([H])(O[C@@H]4OC[C@@H](O)[C@]([H])(O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@@H](OC(C)=O)[C@H]3O)[C@@]2(C)CO)[C@@H]1O	QIHODHJJXXXEHU-NJPKDRQOSA-N				pmid	20939516;	;formula	C65H104O33
chebi:132336				triptriolide		378.417	DYVDZVMUDBCZSA-LZVGCMTRSA-N	C20H26O7	InChI=1S/C20H26O7/c1-8(2)18(24)13(21)14-20(27-14)17(3)5-4-9-10(7-25-15(9)22)11(17)6-12-19(20,26-12)16(18)23/h8,11-14,16,21,23-24H,4-7H2,1-3H3/t11-,12-,13+,14-,16+,17-,18-,19+,20+/m0/s1	(1aS,1bS,6bS,7aS,8aS,9R,10S,11R,11aS)-9,10,11-trihydroxy-1b-methyl-10-(propan-2-yl)-1b,3,6,6b,7,7a,9,10,11,11a-decahydrobisoxireno[8a,9:4b,5]phenanthro[1,2-c]furan-4(2H)-one	O1[C@@]23[C@]4(O[C@H]4C[C@@]5([C@@]2(CCC6=C5COC6=O)C)[H])[C@H](O)[C@@]([C@H](O)[C@H]13)(C(C)C)O		chebi:37581	chebi:32955		cas	137131-18-1;	;formula	C20H26O7;	;agr	IND21808921;	;patent	WO0217931	US2004018260;	;pmid	1838954	15008455	8328278	10716597;	;knapsack	C00034731;	;reaxys	6826738
chebi:126930				(6R,7S,8R)-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		484.519	InChI=1S/C29H25FN2O4/c1-36-24-14-6-20(7-15-24)3-2-19-4-8-21(9-5-19)28-25-16-31(17-27(34)32(25)26(28)18-33)29(35)22-10-12-23(30)13-11-22/h4-15,25-26,28,33H,16-18H2,1H3/t25-,26-,28-/m0/s1	COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F	C29H25FN2O4	UHEZHVIWXIFSSE-NSVAZKTRSA-N				lincs	LSM-38493;	;formula	C29H25FN2O4
chebi:93530				N-(2-hydroxyethyl)octadeca-9,12-dienamide		KQXDGUVSAAQARU-UHFFFAOYSA-N	CCCCCC=CCC=CCCCCCCCC(=O)NCCO	323.514	C20H37NO2	InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)		chebi:52640		lincs	LSM-3957;	;formula	C20H37NO2
chebi:105882				1-(4-ethylphenyl)-3-(phenylmethyl)thiourea		CCC1=CC=C(C=C1)NC(=S)NCC2=CC=CC=C2	InChI=1S/C16H18N2S/c1-2-13-8-10-15(11-9-13)18-16(19)17-12-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H2,17,18,19)	C16H18N2S	HBGCOGSUOOXWHS-UHFFFAOYSA-N	270.394				lincs	LSM-17243;	;formula	C16H18N2S
chebi:49819		chebi:49818	chebi:2865		phenylmercury(.)		PHENYLMERCURY	phenylmercury(.)	C6H5Hg	[Hg]c1ccccc1	HgPh(.)	InChI=1S/C6H5.Hg/c1-2-4-6-5-3-1;/h1-5H;	277.69390	DCNLOVYDMCVNRZ-UHFFFAOYSA-N				drugbank	DB04558;	;pdbechem	PHG;	;gmelin	240565;	;formula	C6H5Hg	277.69390
chebi:108115				1-(2,4-dihydroxyphenyl)-1-hexanone		InChI=1S/C12H16O3/c1-2-3-4-5-11(14)10-7-6-9(13)8-12(10)15/h6-8,13,15H,2-5H2,1H3	CCCCCC(=O)C1=C(C=C(C=C1)O)O	208.254	C12H16O3	SKUFHZAEFGZSQK-UHFFFAOYSA-N		chebi:76224		lincs	LSM-19492;	;formula	C12H16O3
chebi:103972				2-(2-imino-3-thiazolyl)-N-(2-phenoxyphenyl)acetamide		XSWLGKVTOCFBBQ-UHFFFAOYSA-N	InChI=1S/C17H15N3O2S/c18-17-20(10-11-23-17)12-16(21)19-14-8-4-5-9-15(14)22-13-6-2-1-3-7-13/h1-11,18H,12H2,(H,19,21)	325.387	C1=CC=C(C=C1)OC2=CC=CC=C2NC(=O)CN3C=CSC3=N	C17H15N3O2S		chebi:35618		lincs	LSM-15325;	;formula	C17H15N3O2S
chebi:34398				4-chlorochalcone		C15H11ClO	(2E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one	Clc1ccc(\\C=C\\C(=O)c2ccccc2)cc1	3-(4-Chlorophenyl)-1-phenyl-2-propen-1-one	InChI=1S/C15H11ClO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H/b11-8+	ABGIIXRNMHUKII-DHZHZOJOSA-N	242.70000		chebi:23086		cas	956-04-7;	;kegg	C14585;	;reaxys	2049160;	;formula	C15H11ClO
chebi:95504				LSM-6883		FQANFRRZYSNNGV-UMTXDNHDSA-N	InChI=1S/C30H34N4O4/c1-21-18-34(22(2)20-35)30(37)26-14-25(12-11-23-8-5-4-6-9-23)17-32-29(26)38-27(21)19-33(3)28(36)15-24-10-7-13-31-16-24/h4-14,16-17,21-22,27,35H,15,18-20H2,1-3H3/t21-,22+,27-/m1/s1	514.616	C30H34N4O4	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)CC3=CN=CC=C3)C=CC4=CC=CC=C4)[C@@H](C)CO				lincs	LSM-6883;	;formula	C30H34N4O4
chebi:80083				Dihydropicromycin		InChI=1S/C28H49NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h15-20,22,24-25,27,32,34H,10-14H2,1-9H3	C28H49NO8	CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)CC(C)C(=O)CCC1(C)O	PZIAAMUMLHGAFI-UHFFFAOYSA-N	527.69060		chebi:25106		cas	27656-56-0;	;kegg	C15755;	;knapsack	C00018097;	;formula	C28H49NO8
chebi:31817				Menfegol		C10H20.C6H5O(C2H4O)n	Menfegol				cas	57821-32-6;	;kegg	D01746;	;formula	C10H20.C6H5O(C2H4O)n
chebi:123564				1-[(2R,3S,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2-fluorophenyl)urea		InChI=1S/C21H25ClFN3O5S/c22-14-5-8-16(9-6-14)32(29,30)24-12-11-15-7-10-19(20(13-27)31-15)26-21(28)25-18-4-2-1-3-17(18)23/h1-6,8-9,15,19-20,24,27H,7,10-13H2,(H2,25,26,28)/t15-,19-,20-/m0/s1	C1C[C@@H]([C@@H](O[C@@H]1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CO)NC(=O)NC3=CC=CC=C3F	FXQPIHLBIKTXQP-YSSFQJQWSA-N	485.959	C21H25ClFN3O5S				lincs	LSM-35006;	;formula	C21H25ClFN3O5S
chebi:124477				4-[[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(1-oxo-2-phenylethyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	VWLXYKZHRWDJAR-BURCIIJTSA-N	573.681	InChI=1S/C33H39N3O6/c1-22-18-36(23(2)21-37)32(39)17-27-16-28(34-31(38)15-24-7-5-4-6-8-24)13-14-29(27)42-30(22)20-35(3)19-25-9-11-26(12-10-25)33(40)41/h4-14,16,22-23,30,37H,15,17-21H2,1-3H3,(H,34,38)(H,40,41)/t22-,23+,30-/m0/s1	C33H39N3O6		chebi:22160		lincs	LSM-35919;	;formula	C33H39N3O6
chebi:81628				4,5-Chrysenedicarboxylate		OC(=O)c1cccc2ccc3c4ccccc4cc(C(O)=O)c3c12	QBOGQZZZDOFBTQ-UHFFFAOYSA-N	C20H12O4	InChI=1S/C20H12O4/c21-19(22)15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(20(23)24)18(14)17(11)15/h1-10H,(H,21,22)(H,23,24)	316.30690				kegg	C18277;	;formula	C20H12O4
chebi:105396				5-(2,4-dichlorophenyl)-N-(4-methyl-2-thiazolyl)-2-furancarboxamide		C15H10Cl2N2O2S	InChI=1S/C15H10Cl2N2O2S/c1-8-7-22-15(18-8)19-14(20)13-5-4-12(21-13)10-3-2-9(16)6-11(10)17/h2-7H,1H3,(H,18,19,20)	353.225	CC1=CSC(=N1)NC(=O)C2=CC=C(O2)C3=C(C=C(C=C3)Cl)Cl	AWMRTMAWOOHNGZ-UHFFFAOYSA-N		chebi:23697		lincs	LSM-16759;	;formula	C15H10Cl2N2O2S
chebi:97373				LSM-8752		C32H38N2O4	InChI=1S/C32H38N2O4/c1-22-18-34(23(2)20-35)32(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-38-30(22)19-33(4)31(36)24(3)25-12-6-5-7-13-25/h5-17,22-24,30,35H,18-21H2,1-4H3/t22-,23+,24+,30-/m0/s1	514.656	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H](C)C4=CC=CC=C4)[C@H](C)CO	VTQGPDBOURHJNB-YTNVWYNJSA-N		chebi:22160		lincs	LSM-8752;	;formula	C32H38N2O4
chebi:28375		chebi:29718	chebi:23535		dTDP-3-amino-3,4,6-trideoxy-D-glucose		dTDP-3-amino-3,4,6-trideoxy-D-glucose	C16H27N3O13P2	MXOBHOLDACULIR-YSYAIHBFSA-N	InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9+,10+,11-,12-,13-,15?/m1/s1	thymidine 5'-[3-(3-amino-3,4,6-trideoxy-D-glucopyranosyl) dihydrogen diphosphate]	531.34552	C[C@@H]1C[C@H](N)[C@@H](O)C(O1)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O				formula	C16H27N3O13P2
chebi:80805				Cinobufagin		C26H34O6	InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1	442.54460	CC(=O)O[C@H]1[C@H]2O[C@]22[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1	SCULJPGYOQQXTK-OLRINKBESA-N		chebi:26766		cas	470-37-1;	;kegg	C16931;	;formula	C26H34O6
chebi:119242				LSM-30691		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OC)C4=CC=CC=C4N2C)[C@@H](C)CO	InChI=1S/C28H35N3O5/c1-18-14-31(19(2)16-32)27(33)26-25(22-12-8-9-13-23(22)30(26)4)21-11-7-6-10-20(21)17-36-24(18)15-29(3)28(34)35-5/h6-13,18-19,24,32H,14-17H2,1-5H3/t18-,19+,24-/m1/s1	493.596	LYNAFNWAMBCYIK-YDIMBITNSA-N	C28H35N3O5		chebi:46867		lincs	LSM-30691;	;formula	C28H35N3O5
chebi:84359				3-hydroxy-2,4-dioxopentyl phosphate(2-)		3-hydroxy-2,4-dioxopentyl phosphate	AKHNGSPNHAFBII-UHFFFAOYSA-L	C5H7O7P	3-hydroxy-2,4-pentanedione 5-phosphate	InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h5,8H,2H2,1H3,(H2,9,10,11)/p-2	CC(=O)C(O)C(=O)COP([O-])([O-])=O	210.07970				pmid	21454635;	;formula	C5H7O7P;	;metacyc	CPD0-2467
chebi:126585				(6S,7R,8R)-8-(hydroxymethyl)-7-[4-(3-methoxyphenyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CNCC(=O)N4[C@H]3CO	C20H22N2O3	InChI=1S/C20H22N2O3/c1-25-16-4-2-3-15(9-16)13-5-7-14(8-6-13)20-17-10-21-11-19(24)22(17)18(20)12-23/h2-9,17-18,20-21,23H,10-12H2,1H3/t17-,18+,20-/m1/s1	FNXSKSRVFULQKU-WSTZPKSXSA-N	338.401				lincs	LSM-38149;	;formula	C20H22N2O3
chebi:25443				myo-inositol bisphosphate		myo-inositol bisphosphates		chebi:18087		
chebi:62012				5-deoxy-D-ribose		D-ribo-2,3,4-trihydroxyvaleraldehyde	InChI=1S/C5H10O4/c1-3(7)5(9)4(8)2-6/h2-5,7-9H,1H3/t3-,4+,5-/m1/s1	5-desoxy-D-ribose	134.13050	(2R,3R,4R)-2,3,4-trihydroxyvaleraldehyde	C[C@@H](O)[C@@H](O)[C@@H](O)C=O	5'-deoxyribose	(2R,3R,4R)-2,3,4-trihydroxypentanal	5-deoxy-D-ribose	WDRISBUVHBMJEF-MROZADKFSA-N	5-deoxy-aldehydo-D-ribose	C5H10O4				reaxys	1721971;	;formula	C5H10O4;	;metacyc	CPD0-2167
chebi:98004				LSM-9383		C1CC=C(C1)C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4CC5=CN=CC=C5)CN3C2=O)CO)C(=O)NCC6=CC=CC=N6	497.589	DPJGOJUVSBIVRD-ALLMYJPZSA-N	C29H31N5O3	InChI=1S/C29H31N5O3/c35-18-23-25-17-34-24(11-10-22(29(34)37)20-7-1-2-8-20)27(33(25)16-19-6-5-12-30-14-19)26(23)28(36)32-15-21-9-3-4-13-31-21/h3-7,9-14,23,25-27,35H,1-2,8,15-18H2,(H,32,36)/t23-,25-,26+,27+/m0/s1		chebi:46770		lincs	LSM-9383;	;formula	C29H31N5O3
chebi:47573				N-\{(1S,2S)-1-benzyl-2-hydroxy-2-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]ethyl\}-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide		InChI=1S/C33H40FN5O6S/c1-20(22-12-14-25(34)15-13-22)35-30(41)23-17-24(19-26(18-23)39(5)46(6,44)45)31(42)36-27(16-21-10-8-7-9-11-21)29(40)28-32(43)38(4)33(2,3)37-28/h7-15,17-20,27-29,37,40H,16H2,1-6H3,(H,35,41)(H,36,42)/t20-,27+,28+,29+/m1/s1	N-{(1S,2S)-1-BENZYL-2-HYDROXY-2-[(4S)-1,2,2-TRIMETHYL-5-OXOIMIDAZOLIDIN-4-YL]ETHYL}-N'-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]ISOPHTHALAMIDE	YNXGIROKYOHHJW-UFAZYNLISA-N	653.76520	N-{(1S,2S)-1-benzyl-2-hydroxy-2-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-4-yl]ethyl}-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide	C33H40FN5O6S	[H]O[C@]([H])([C@]1([H])N([H])C(N(C1=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)c1c([H])c(c([H])c(c1[H])C(=O)N([H])[C@@]([H])(c1c([H])c([H])c(F)c([H])c1[H])C([H])([H])[H])N(C([H])([H])[H])S(=O)(=O)C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]		chebi:35358		pdbechem	MY9;	;formula	C33H40FN5O6S
chebi:90904				asperlicin C		406.437	asperlicin C	C25H18N4O2	BUTFEAMXSRJHIM-NRFANRHFSA-N	(7S)-7-(1H-indol-3-ylmethyl)-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione	InChI=1S/C25H18N4O2/c30-24-18-9-3-6-12-22(18)29-23(27-20-11-5-2-8-17(20)25(29)31)21(28-24)13-15-14-26-19-10-4-1-7-16(15)19/h1-12,14,21,26H,13H2,(H,28,30)/t21-/m0/s1	(-)-asperlicin C	C=1C=CC2=C(C1)C(N3C=4C=CC=CC4C(N[C@H](C3=N2)CC=5C=6C=CC=CC6NC5)=O)=O				cas	93413-06-0;	;reaxys	8016853;	;pmid	3417561	23030663	20066279	3417562	19137180;	;formula	C25H18N4O2;	;metacyc	CPD-17021
chebi:6032				isonicotinic acid		p-pyridinecarboxylic acid	InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)	OC(=O)c1ccncc1	4-pyridinecarboxylic acid	4-carboxypyridine	gamma-pyridinecarboxylic acid	TWBYWOBDOCUKOW-UHFFFAOYSA-N	pyridine-4-carboxylic acid	isonicotinic acid	gamma-picolinic acid	C6H5NO2	123.10940	Isonicotinic acid		chebi:26420		wikipedia	Isonicotinic_Acid;	;beilstein	109599;	;kegg	C07446;	;hmdb	HMDB60665;	;gmelin	68876;	;formula	C6H5NO2;	;cas	55-22-1;	;pmid	22537922	23832340	23929452	13115353;	;reaxys	109599
chebi:122443				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		InChI=1S/C21H28N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,10-11,14,16-19,24H,5,8-9,12-13H2,1H3,(H,22,25)(H,23,26)/t14-,17-,18+,19+/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3CCC3	DRBUEWBLJCFPHK-WQANXHIZSA-N	372.459	C21H28N2O4				lincs	LSM-33886;	;formula	C21H28N2O4
chebi:107172				N-[4-(4-acetyl-1-piperazinyl)-3-chlorophenyl]-2-furancarboxamide		347.797	InChI=1S/C17H18ClN3O3/c1-12(22)20-6-8-21(9-7-20)15-5-4-13(11-14(15)18)19-17(23)16-3-2-10-24-16/h2-5,10-11H,6-9H2,1H3,(H,19,23)	CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)NC(=O)C3=CC=CO3)Cl	MEACCDYDYGCTLV-UHFFFAOYSA-N	C17H18ClN3O3				lincs	LSM-18526;	;formula	C17H18ClN3O3
chebi:58894				cob(II)yrinate(6-)		cob(II)yrinate hexaanion	InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-8/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1	C45H52CoN4O14	931.84600	[H][C@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)\\C(N1[Co+])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)(C)[C@@H]1CCC([O-])=O	cob(II)yrinate	ZRAQEEAQQLYOBK-OKJGWHJPSA-F	3,3',3'',3'''-{[(1R,2S,3S,7S,8S,17R,18R,19R)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethylcorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato}cobalt(II)				formula	C45H52CoN4O14
chebi:6504				lithium carbonate		carbonic acid, dilithium salt	Li2CO3	CLi2O3	InChI=1S/CH2O3.2Li/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2	[Li+].[Li+].[O-]C([O-])=O	XGZVUEUWXADBQD-UHFFFAOYSA-L	dilithium trioxidocarbonate	dilithium carbonate	lithium carbonate	CO3.2Li	Lithium carbonate	73.89090				wikipedia	Lithium_Carbonate;	;beilstein	3999191;	;kegg	D00801	C07964;	;formula	CO3.2Li	CLi2O3;	;gmelin	23965	1123452;	;cas	554-13-2
chebi:126005				1-[(1S,2aS,8bS)-1-(hydroxymethyl)-2-(4-oxanylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoro-1-propanone		C20H25F3N2O3	C1COCCC1CN2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@H]2CO)C(=O)CC(F)(F)F	DJGMPCRJWDHKNS-LMMKCTJWSA-N	InChI=1S/C20H25F3N2O3/c21-20(22,23)9-18(27)25-11-16-19(14-3-1-2-4-15(14)25)17(12-26)24(16)10-13-5-7-28-8-6-13/h1-4,13,16-17,19,26H,5-12H2/t16-,17-,19+/m1/s1	398.420				lincs	LSM-37572;	;formula	C20H25F3N2O3
chebi:120730				1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-piperidinecarboxamide		C21H22N4O5S2	VUUNOJLTZTZKLG-UHFFFAOYSA-N	InChI=1S/C21H22N4O5S2/c26-21(22-11-15-13-29-17-7-1-2-8-18(17)30-15)14-5-4-10-25(12-14)32(27,28)19-9-3-6-16-20(19)24-31-23-16/h1-3,6-9,14-15H,4-5,10-13H2,(H,22,26)	474.556	C1CC(CN(C1)S(=O)(=O)C2=CC=CC3=NSN=C32)C(=O)NCC4COC5=CC=CC=C5O4				lincs	LSM-32172;	;formula	C21H22N4O5S2
chebi:94854				N-(2-aminophenyl)-4-[[[(2S,3S)-10-[[cyclohexyl(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO	641.801	C37H47N5O5	InChI=1S/C37H47N5O5/c1-24-20-42(25(2)23-43)37(46)29-12-9-15-32(40-35(44)27-10-5-4-6-11-27)34(29)47-33(24)22-41(3)21-26-16-18-28(19-17-26)36(45)39-31-14-8-7-13-30(31)38/h7-9,12-19,24-25,27,33,43H,4-6,10-11,20-23,38H2,1-3H3,(H,39,45)(H,40,44)/t24-,25-,33+/m0/s1	QDRBVCQGVAHXBS-UTKFAANNSA-N		chebi:22702		lincs	LSM-6073;	;formula	C37H47N5O5
chebi:130694				1-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5=CC=C(C=C5)OC	KGUBXXXSQYSQMA-PMDGAQSISA-N	C41H52N4O6	InChI=1S/C41H52N4O6/c1-28-24-45(29(2)27-46)40(47)36-23-33(42-41(48)43-37-15-10-13-32-12-6-7-14-35(32)37)18-21-38(36)51-30(3)11-8-9-22-50-39(28)26-44(4)25-31-16-19-34(49-5)20-17-31/h6-7,10,12-21,23,28-30,39,46H,8-9,11,22,24-27H2,1-5H3,(H2,42,43,48)/t28-,29-,30+,39+/m0/s1	696.876		chebi:24995		lincs	LSM-42243;	;formula	C41H52N4O6
chebi:105358				1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-(phenylmethyl)-4-quinazolinyl]thio]ethanone		C25H20N2O3S	428.505	InChI=1S/C25H20N2O3S/c28-21(18-10-11-22-23(15-18)30-13-12-29-22)16-31-25-19-8-4-5-9-20(19)26-24(27-25)14-17-6-2-1-3-7-17/h1-11,15H,12-14,16H2	C1COC2=C(O1)C=CC(=C2)C(=O)CSC3=NC(=NC4=CC=CC=C43)CC5=CC=CC=C5	JAOGFJKZKNUZCY-UHFFFAOYSA-N				lincs	LSM-16721;	;formula	C25H20N2O3S
chebi:119462				LSM-30911		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C#N)C5=CC=CC=C5N2C)[C@H](C)CO	600.730	InChI=1S/C33H36N4O5S/c1-22-18-37(23(2)20-38)33(39)32-31(28-11-7-8-12-29(28)36(32)4)27-10-6-5-9-25(27)21-42-30(22)19-35(3)43(40,41)26-15-13-24(17-34)14-16-26/h5-16,22-23,30,38H,18-21H2,1-4H3/t22-,23+,30-/m0/s1	C33H36N4O5S	JOGVUONFALHXEE-BURCIIJTSA-N		chebi:46867		lincs	LSM-30911;	;formula	C33H36N4O5S
chebi:64100				4-fluoro-N-\{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl\}benzamide(1+)		S 14506(1+)	InChI=1S/C24H26FN3O2/c1-30-21-10-7-18-3-2-4-23(22(18)17-21)28-15-13-27(14-16-28)12-11-26-24(29)19-5-8-20(25)9-6-19/h2-10,17H,11-16H2,1H3,(H,26,29)/p+1	IFMQODYDAUKKEN-UHFFFAOYSA-O	[H+].COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1	408.48850	C24H27FN3O2				formula	C24H27FN3O2
chebi:85802				heparosan L-iduronic acid		(C12H19NO10)nH2O	0.0	[4)-alpha-L-IdopA-(1->4)-alpha-D-GlcpN-(1->]n				formula	(C12H19NO10)nH2O
chebi:107109				N-cyclohexyl-2-(methylthio)-1,3-benzothiazole-6-sulfonamide		OQZHWXPRMUYGEB-UHFFFAOYSA-N	C14H18N2O2S3	CSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)NC3CCCCC3	342.504	InChI=1S/C14H18N2O2S3/c1-19-14-15-12-8-7-11(9-13(12)20-14)21(17,18)16-10-5-3-2-4-6-10/h7-10,16H,2-6H2,1H3				lincs	LSM-18463;	;formula	C14H18N2O2S3
chebi:100965				(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-methoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		C35H36N4O4S	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCC5=CC=C(C=C5)OC	608.752	InChI=1S/C35H36N4O4S/c1-35(2,3)44(42)39-22-28-19-30(34(41)37-21-24-10-14-29(43-4)15-11-24)38-33(32(28)31(39)16-17-40)27-7-5-6-26(18-27)25-12-8-23(20-36)9-13-25/h5-15,18-19,31,40H,16-17,21-22H2,1-4H3,(H,37,41)/t31-,44-/m1/s1	JYXARMWTMOZTGK-VRESAINUSA-N		chebi:18379		lincs	LSM-12338;	;formula	C35H36N4O4S
chebi:9594				Tiglyl tiglate		Tiglyl tiglate	168.233	C\\C=C(/C)COC(=O)C(\\C)=C\\C	InChI=1S/C10H16O2/c1-5-8(3)7-12-10(11)9(4)6-2/h5-6H,7H2,1-4H3/b8-5+,9-6+	C10H16O2	QJXVZKLQKPUDPW-XVYDYJIPSA-N		chebi:35748		cas	72845-40-0;	;kegg	C08546;	;knapsack	C00001324;	;formula	C10H16O2
chebi:34845				metipranolol hydrochloride		3-[4-(acetyloxy)-2,3,5-trimethylphenoxy]-2-hydroxy-N-(propan-2-yl)propan-1-aminium chloride	metipranolol HCl	C17H28ClNO4	C17H27NO4.HCl	Metipranolol hydrochloride	BLWNYSZZZWQCKO-UHFFFAOYSA-N	InChI=1S/C17H27NO4.ClH/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4;/h7,10,15,18,20H,8-9H2,1-6H3;1H	[Cl-].CC(C)[NH2+]CC(O)COc1cc(C)c(OC(C)=O)c(C)c1C	345.86200	4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl acetate hydrochloride				kegg	D02081	C13591;	;formula	C17H28ClNO4	C17H27NO4.HCl;	;cas	36592-77-5;	;drugbank	DB01214;	;reaxys	6673751;	;pmid	2873545	7916025
chebi:113418				4-(dimethylamino)-N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbutanamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)CCCN(C)C)N=N2)[C@H](C)CO	452.592	C22H40N6O4	FFUZSDQFZDZTHE-GGPKGHCWSA-N	InChI=1S/C22H40N6O4/c1-17-12-28(18(2)15-29)22(31)9-7-11-27-13-19(23-24-27)16-32-20(17)14-26(5)21(30)8-6-10-25(3)4/h13,17-18,20,29H,6-12,14-16H2,1-5H3/t17-,18-,20+/m1/s1		chebi:24995		lincs	LSM-24828;	;formula	C22H40N6O4
chebi:81449				Saccharocin		4''-Deamino-4''-hydroxyapramycin	WKKBQRRWYZAXFF-VJCYLLSFSA-N	InChI=1S/C21H40N4O12/c1-25-10-13(29)18-8(33-20(10)37-21-16(32)14(30)12(28)9(4-26)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)11(27)15(17)31/h5-21,25-32H,2-4,22-24H2,1H3/t5-,6+,7-,8+,9-,10+,11+,12-,13-,14+,15-,16-,17-,18+,19+,20-,21-/m1/s1	540.56190	KA-5685	CN[C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C21H40N4O12				cas	86630-31-1;	;kegg	C17998;	;formula	C21H40N4O12
chebi:57375				lauroyl-CoA(4-)		945.80500	lauroyl-coenzyme A(4-)	dodecanoyl-CoA	lauroyl-CoA tetraanion	C33H54N7O17P3S	YMCXGHLSVALICC-GMHMEAMDSA-J	InChI=1S/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/t22-,26-,27-,28+,32-/m1/s1	dodecanoyl-CoA(4-)	3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(dodecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)	CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	dodecanoyl-coenzyme A(4-)		chebi:90546	chebi:77332		formula	C33H54N7O17P3S
chebi:66564				lespeflorin C3		(2S)-2-hydroxy-1-[4-hydroxy-2-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)propan-1-one	C21H24O5	COc1cc(O)c(CC=C(C)C)cc1C(=O)[C@@H](O)Cc1ccc(O)cc1	356.41230	InChI=1S/C21H24O5/c1-13(2)4-7-15-11-17(20(26-3)12-18(15)23)21(25)19(24)10-14-5-8-16(22)9-6-14/h4-6,8-9,11-12,19,22-24H,7,10H2,1-3H3/t19-/m0/s1	XTDORSAGLFPXGX-IBGZPJMESA-N		chebi:71230	chebi:25235	chebi:35681		reaxys	19089509;	;formula	C21H24O5;	;pmid	19132934
chebi:57655				3-dehydro-L-gulonate		3-dehydro-L-gulonate	C6H9O7	193.13150	L-xylo-hex-3-ulosonate	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/p-1/t2-,3+,5-/m0/s1	WTAHRPBPWHCMHW-LWKDLAHASA-M	3-dehydro-L-gulonate anion	OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C([O-])=O	(2S,4R,5S)-2,4,5,6-tetrahydroxy-3-oxohexanoate		chebi:33721		formula	C6H9O7
chebi:58124				isovitexin 2''-O-beta-D-glucoside(1-)		593.51020	RQTTXGQDIROLTQ-FLJXCGGLSA-M	OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc3oc(cc(=O)c3c2O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	(1S)-1,5-anhydro-2-O-D-glucopyranosyl-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol	C27H29O15	InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/p-1/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27?/m1/s1				metacyc	ISOVITEXIN-2-O-B-D-GLUCOSIDE;	;formula	C27H29O15
chebi:118340				2-[(2R,3S,6S)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-pyrimidinylmethyl)acetamide		433.409	C20H21F2N5O4	C1=C[C@@H]([C@@H](O[C@H]1CC(=O)NCC2=NC=NC=C2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	InChI=1S/C20H21F2N5O4/c21-12-1-3-15(22)17(7-12)27-20(30)26-16-4-2-14(31-18(16)10-28)8-19(29)24-9-13-5-6-23-11-25-13/h1-7,11,14,16,18,28H,8-10H2,(H,24,29)(H2,26,27,30)/t14-,16+,18+/m1/s1	MOYKFZGAGJCWIL-HFTRVMKXSA-N				lincs	LSM-29789;	;formula	C20H21F2N5O4
chebi:71156				N-acyl-15-methylhexadecasphing-4-enine-1-phosphate(2-)		N-acyl-15-methylhexadecasphing-4-enine-1-phosphate	C18H33NO6PR	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])([O-])=O)NC([*])=O	N-acyl-15-methylhexadecasphingosine-1-phosphate(2-)		chebi:62643	chebi:84404		formula	C18H33NO6PR
chebi:99462				2-[(2R,4aS,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6	602.746	C33H38N4O5S	InChI=1S/C33H38N4O5S/c1-36-28-11-10-25(17-31(38)35-24-13-14-37(20-24)19-22-6-3-2-4-7-22)42-30(28)21-41-29-12-9-23(16-27(29)33(36)40)34-32(39)18-26-8-5-15-43-26/h2-9,12,15-16,24-25,28,30H,10-11,13-14,17-21H2,1H3,(H,34,39)(H,35,38)/t24-,25+,28-,30-/m0/s1	YIAMBQQGWRAZTQ-MKMJGFKVSA-N				lincs	LSM-10841;	;formula	C33H38N4O5S
chebi:74760				4-methylhistamine		125.17160	C6H11N3	2-(5-methyl-1H-imidazol-4-yl)ethanamine	Cc1[nH]cnc1CCN	InChI=1S/C6H11N3/c1-5-6(2-3-7)9-4-8-5/h4H,2-3,7H2,1H3,(H,8,9)	UGYXPZQILZRKJJ-UHFFFAOYSA-N	5-Methylhistamine				wikipedia	4-Methylhistamine;	;lincs	LSM-4711;	;kegg	C17929;	;formula	C6H11N3;	;cas	36507-31-0;	;pmid	3783601	6228278	1037240;	;reaxys	2379
chebi:67385				pterolinus E		rel-2-[(1R,2R)-1-hydroxy-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-5-methoxy-1,4-benzoquinone	InChI=1S/C17H18O6/c1-9(11-7-14(20)16(23-3)8-12(11)18)17(21)10-4-5-15(22-2)13(19)6-10/h4-9,17,19,21H,1-3H3/t9-,17-/m1/s1	C17H18O6	AKHDQNNOJBGYAP-VVVCHXIZSA-N	318.322	C1(=CC(=O)C(=CC1=O)OC)[C@H]([C@H](C=2C=CC(OC)=C(C2)O)O)C		chebi:35618	chebi:35681	chebi:132124		reaxys	21548616;	;formula	C17H18O6;	;pmid	21488654
chebi:71306				MoO2-molybdopterin cofactor		MoCo (dioxyo)	{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(2-) phosphate}(dioxo)molybdenum	521.27000	[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](=O)(=O)S1)[C@@H](COP(O)(O)=O)O2	InChI=1S/C10H14N5O6PS2.Mo.2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;+2;;/p-2/t2-,3+,9-;;;/m1.../s1	molybdenum cofactor	C10H12MoN5O8PS2	MoO2(OH)Dtpp-mP	molybdenum cofactor (dioxyo)	HDAJUGGARUFROU-JSUDGWJLSA-L				metacyc	CPD-8123;	;formula	C10H12MoN5O8PS2
chebi:75993				2-capryloyl-2'-monolysocardiolipin(2-)		C19H32O16P2R2	CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O	2-octanoyl-2'-monolysocardiolipin(2-)	1'-[1-acyl-2-octanoyl-sn-glycero-3-phospho],3'-[1-acyl,2-hydroxy-sn-glycero-3-phospho]-glycerol	octanoylmonolysocardiolipin(2-)		chebi:64743		formula	C19H32O16P2R2
chebi:104222				N-propan-2-yl-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide		CC(C)NC(=O)CN1CCN(CC1)C2=NC=CC=N2	C13H21N5O	263.339	InChI=1S/C13H21N5O/c1-11(2)16-12(19)10-17-6-8-18(9-7-17)13-14-4-3-5-15-13/h3-5,11H,6-10H2,1-2H3,(H,16,19)	BMCZMJZSTABISE-UHFFFAOYSA-N		chebi:22475		lincs	LSM-15586;	;formula	C13H21N5O
chebi:88200				benazeprilat		C22H24N2O5	benazepril diacid	C1C=2C(N(C([C@](C1)(N[C@H](C(=O)O)CCC3=CC=CC=C3)[H])=O)CC(O)=O)=CC=CC2	benazeprilat	MADRIHWFJGRSBP-ROUUACIJSA-N	(2S)-2-{[(3S)-1-(carboxymethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]amino}-4-phenylbutanoic acid	benazeprilate	396.437	InChI=1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/t17-,18-/m0/s1	(3S)-3-(((1S)-1-carboxy-3-phenylpropyl)amino)-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetic acid	benazeprilatum	CGS 14831		chebi:35692	chebi:24995		cas	86541-78-8;	;kegg	D03077;	;hmdb	HMDB60582;	;reaxys	4214792;	;formula	C22H24N2O5
chebi:79743				8-hydroxy-3-chlorodibenzofuran		Oc1ccc2oc3cc(Cl)ccc3c2c1	7-Chloro-2-dibenzofuranol	InChI=1S/C12H7ClO2/c13-7-1-3-9-10-6-8(14)2-4-11(10)15-12(9)5-7/h1-6,14H	C12H7ClO2	218.63600	7-chlorodibenzo[b,d]furan-2-ol	ZLLZJWZFKKBNDP-UHFFFAOYSA-N				kegg	C15241;	;reaxys	172031;	;formula	C12H7ClO2
chebi:87307				5-ethoxydihydro-2(3H)-furanone		RGFKJRWDZOGFEG-UHFFFAOYSA-N	InChI=1S/C6H10O3/c1-2-8-6-4-3-5(7)9-6/h6H,2-4H2,1H3	5-ethoxyoxolan-2-one	CCOC1CCC(=O)O1	130.14180	C6H10O3		chebi:22950		reaxys	113165;	;formula	C6H10O3
chebi:125940				LSM-37507		CN1C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC	CIRYYAWURCKBQH-YWUUFRFPSA-N	InChI=1S/C29H35N3O5/c1-31-19-27-26(35-3)12-10-23(37-27)13-14-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23-,26+,27+/m1/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-37507;	;formula	C29H35N3O5
chebi:105291				N-(2-phenylphenyl)-2-pyrazinecarboxamide		InChI=1S/C17H13N3O/c21-17(16-12-18-10-11-19-16)20-15-9-5-4-8-14(15)13-6-2-1-3-7-13/h1-12H,(H,20,21)	C1=CC=C(C=C1)C2=CC=CC=C2NC(=O)C3=NC=CN=C3	YMUZIYQTUCGSNI-UHFFFAOYSA-N	275.305	C17H13N3O				lincs	LSM-16654;	;formula	C17H13N3O
chebi:99716				2,2,2-trifluoro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		BGDCTPQGAPJUMB-GDZNZVCISA-N	467.505	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C19H28F3N3O5S/c1-12-8-23-13(2)10-30-16-7-14(24-31(27,28)11-19(20,21)22)5-6-15(16)18(26)25(3)9-17(12)29-4/h5-7,12-13,17,23-24H,8-11H2,1-4H3/t12-,13-,17+/m0/s1	C19H28F3N3O5S		chebi:24995		lincs	LSM-11095;	;formula	C19H28F3N3O5S
chebi:17706		chebi:25079	chebi:14533	chebi:6558		Renilla luciferyl sulfate		C26H21N3O5S	FWTNBXHOBWPZGV-UHFFFAOYSA-N	Luciferyl sulfate	487.52816	Oc1ccc(cc1)-c1cn2c(OS(O)(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1	InChI=1S/C26H21N3O5S/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)34-35(31,32)33)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,31,32,33)	2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl hydrogen sulfate		chebi:37839		kegg	C02555;	;formula	C26H21N3O5S
chebi:80266				nociceptin		PheGlyGlyPheThrGlyAlaArgLysSerAlaArgLysLeuAlaAsnGln	FGGFTGARKSARKLANQ	1809.040	C79H129N27O22	C([C@@H](N)CC=1C=CC=CC1)(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CC(=O)N)C)=O)CC(C)C)=O)CCCCN)CCCNC(=N)N)=O)C)CO)CCCCN)CCCNC(=N)N)C)[C@@H](C)O)CC=2C=CC=CC2	L-phenylalanylglycylglycyl-L-phenylalanyl-L-threonylglycyl-L-alanyl-L-arginyl-L-lysyl-L-seryl-L-alanyl-L-arginyl-L-lysyl-L-leucyl-L-alanyl-L-asparaginyl-L-glutamine	InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1	L-Phe-Gly-Gly-L-Phe-L-Thr-Gly-L-Ala-L-Arg-L-Lys-L-Ser-L-Ala-L-Arg-L-Lys-L-Leu-L-Ala-L-Asn-L-Gln	Nociceptin (1-17)	PULGYDLMFSFVBL-SMFNREODSA-N	Phe-Gly-Gly-Phe-Thr-Gly-Ala-Arg-Lys-Ser-Ala-Arg-Lys-Leu-Ala-Asn-Gln	Orphanin FQ		chebi:15841		cas	170713-75-4;	;kegg	C16044;	;reaxys	9753661	24158864;	;formula	C79H129N27O22;	;pmid	25724763	25677778
chebi:89197				2-Pentylfuran		C9H14O	FEMA 3317	2-N-Pentylfuran	YVBAUDVGOFCUSG-UHFFFAOYSA-N	Amyl furan (2-Pentyl furan)	2-Amylfuran	Furane, 2-pentyl	O1C(CCCCC)=CC=C1	Pentylfuran	2-Pentylfurane	2-pentylfuran	2-Pentyl-Furan	138.207	InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3				knapsack	C00034763;	;cas	3777-69-3;	;hmdb	HMDB13824;	;pmid	19301177	23454028	24421258;	;formula	C9H14O
chebi:122758				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenoxybenzamide		C30H35N3O5	HUDWACAATGSXNV-UMQWNRPGSA-N	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C30H35N3O5/c1-20-17-31-21(2)19-37-27-15-12-23(16-26(27)30(35)33(3)18-28(20)36-4)32-29(34)22-10-13-25(14-11-22)38-24-8-6-5-7-9-24/h5-16,20-21,28,31H,17-19H2,1-4H3,(H,32,34)/t20-,21-,28-/m1/s1	517.617		chebi:35618		lincs	LSM-34201;	;formula	C30H35N3O5
chebi:111250				N-[[2-(1-pyrrolidinyl)anilino]-sulfanylidenemethyl]-2-thiophenecarboxamide		InChI=1S/C16H17N3OS2/c20-15(14-8-5-11-22-14)18-16(21)17-12-6-1-2-7-13(12)19-9-3-4-10-19/h1-2,5-8,11H,3-4,9-10H2,(H2,17,18,20,21)	331.458	QSBKHLSLBKPGBU-UHFFFAOYSA-N	C16H17N3OS2	C1CCN(C1)C2=CC=CC=C2NC(=S)NC(=O)C3=CC=CS3				lincs	LSM-22706;	;formula	C16H17N3OS2
chebi:62916				soyasaponin I(1-)		soyasaponin I	942.11420	InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/p-1/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1	[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C	PTDAHAWQAGSZDD-IOVCITQVSA-M	C48H77O18		chebi:63551	chebi:35757		metacyc	CPD-13255;	;formula	C48H77O18
chebi:102098				2-[(1R,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		547.641	C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	C27H34FN3O6S	PHBUKTREHITDBU-MUUNGVPUSA-N	InChI=1S/C27H34FN3O6S/c28-18-4-7-21(8-5-18)38(34,35)30-19-6-9-24-22(14-19)23-15-20(36-25(17-32)27(23)37-24)16-26(33)29-10-13-31-11-2-1-3-12-31/h4-9,14,20,23,25,27,30,32H,1-3,10-13,15-17H2,(H,29,33)/t20-,23-,25+,27+/m0/s1		chebi:35358		lincs	LSM-13458;	;formula	C27H34FN3O6S
chebi:92143				1-[4-[5-(2-furanyl)-2-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]ethanone		InChI=1S/C22H21N5O2/c1-16(28)25-9-11-26(12-10-25)22-15-19(20-8-5-13-29-20)23-21-14-18(24-27(21)22)17-6-3-2-4-7-17/h2-8,13-15H,9-12H2,1H3	387.435	C22H21N5O2	CC(=O)N1CCN(CC1)C2=CC(=NC3=CC(=NN32)C4=CC=CC=C4)C5=CC=CO5	YJFHXEWRTFJWFJ-UHFFFAOYSA-N				lincs	LSM-2162;	;formula	C22H21N5O2
chebi:129066				1-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-methoxyphenyl)urea		QWIQMHSQTXUQBK-HNMNOHOESA-N	590.668	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	InChI=1S/C32H38N4O7/c1-20-15-36(21(2)18-37)31(38)25-6-5-7-26(34-32(39)33-23-9-11-24(40-4)12-10-23)30(25)43-29(20)17-35(3)16-22-8-13-27-28(14-22)42-19-41-27/h5-14,20-21,29,37H,15-19H2,1-4H3,(H2,33,34,39)/t20-,21+,29-/m1/s1	C32H38N4O7				lincs	LSM-40618;	;formula	C32H38N4O7
chebi:103276				LSM-14620		C30H31N3O4	497.586	CCC(=O)N1[C@@H]2CN3C(=CC=C(C3=O)C=CC)[C@H]1[C@H]([C@@H]2CO)C(=O)NC4=CC=C(C=C4)C5=CC=CC=C5	HNSAWDAWFZSFQJ-VXGLHPTQSA-N	InChI=1S/C30H31N3O4/c1-3-8-21-13-16-24-28-27(23(18-34)25(17-32(24)30(21)37)33(28)26(35)4-2)29(36)31-22-14-11-20(12-15-22)19-9-6-5-7-10-19/h3,5-16,23,25,27-28,34H,4,17-18H2,1-2H3,(H,31,36)/t23-,25-,27+,28+/m1/s1				lincs	LSM-14620;	;formula	C30H31N3O4
chebi:5827				hymexazol		5-Methylisoxazol-3-ol	99.08800	5-methyl-1,2-oxazol-3(2H)-one	Hymexazole	Hydroxyisoxazole	Cc1cc(O)no1	5-Methyl-3-hydroxyisoxazole	3-Hydroxy-5-methylisoxazole	F-319	C4H5NO2	NSC 217971	SF-6505	InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)	F 319	5-Methyl-3(2H)-isoxazolone	KGVPNLBXJKTABS-UHFFFAOYSA-N				pesticides	hymexazol;	;kegg	C11103;	;formula	C4H5NO2;	;cas	10004-44-1;	;reaxys	606046;	;pmid	22307860	21959994
chebi:92976				2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole		JNODQFNWMXFMEV-UHFFFAOYSA-N	C21H25N3	InChI=1S/C21H25N3/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17/h4-7,12-13H,8-11,14H2,1-3H3	CC1=CC2=C(C=C1)N(C3=C2CN(CC3)C)CCC4=CN=C(C=C4)C	319.444				lincs	LSM-3241;	;formula	C21H25N3
chebi:6709				Meclizine		Meclizine	Cc1cccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)c1	390.949	C25H27ClN2	Meclozine	InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3	OCJYIGYOJCODJL-UHFFFAOYSA-N				cas	569-65-3;	;lincs	LSM-1607;	;kegg	D08163	C07116;	;formula	C25H27ClN2
chebi:74982				beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->3)-beta-D-GalpNAc-(1->4)-alpha-D-Glcp-(1->4)]-beta-D-GalpNAc-(1->3)-alpha-D-Manp		beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-D-glucosyl-(1->4)-[beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-mannose	1072.96270	beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-GalNAc-(1->4)-alpha-D-Glc-(1->4)]-beta-D-GalNAc-(1->3)-alpha-D-Man	CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](NC(C)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C40H68N2O31/c1-9(49)41-17-32(71-38-26(58)23(55)19(51)11(3-43)65-38)21(53)14(6-46)64-36(17)69-30-15(7-47)68-40(28(60)25(30)57)70-31-16(8-48)67-37(73-34-22(54)13(5-45)63-35(62)29(34)61)18(42-10(2)50)33(31)72-39-27(59)24(56)20(52)12(4-44)66-39/h11-40,43-48,51-62H,3-8H2,1-2H3,(H,41,49)(H,42,50)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23+,24+,25-,26-,27-,28-,29+,30-,31+,32-,33-,34+,35+,36+,37+,38+,39+,40-/m1/s1	PS-II	beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-mannopyranose	beta-D-Glcp-(1->3)-beta-D-GalpNAc-(1->4)-alpha-D-Glcp-(1->4)-[beta-D-Glcp-(1->3)]-beta-D-GalpNAc-(1->3)-alpha-D-Manp	WCKIYBQZPOLJLE-DIAAKEKRSA-N	C40H68N2O31	beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-D-glucosyl-(1->4)]-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-mannose				pmid	27091615	23795894	23836132;	;formula	C40H68N2O31
chebi:115344				1-(3-fluorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C	C25H33FN4O4	InChI=1S/C25H33FN4O4/c1-16-13-29(3)17(2)15-34-22-10-9-20(12-21(22)24(31)30(4)14-23(16)33-5)28-25(32)27-19-8-6-7-18(26)11-19/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17-,23+/m1/s1	BCUUTPUMPAWJAT-QZMQVMSPSA-N	472.553		chebi:24995		lincs	LSM-26801;	;formula	C25H33FN4O4
chebi:73983				2,3,4,5-tetranor-15-oxoprostaglandin F2alpha		15-keto-2,3,4,5-tetranorprostaglandin F2alpha	2,3,4,5-tetranor-15-keto-PGF2alpha	2,3,4,5-tetranor-15-oxo-prostaglandin F2alpha	InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h6-7,12-15,18-19H,2-5,8-10H2,1H3,(H,20,21)/b7-6+/t12-,13-,14-,15+/m1/s1	15-keto-2,3,4,5-tetranor-PGF2alpha	2,3,4,5-tetranor-15-oxo-PGF2alpha	CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCC(O)=O	3-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl}propanoic acid	298.37460	C16H26O5	BZVKQDSLFYXLAI-BNBDNKSYSA-N	(13E)-9alpha,11alpha-dihydroxy-2,3,4,5-tetranor-15-oxoprosta-13-en-1-oic acid		chebi:26347	chebi:51689	chebi:35871	chebi:35681		formula	C16H26O5
chebi:122068				3-chloro-N-[2,2,2-trichloro-1-[[(4-methoxy-2-nitroanilino)-sulfanylidenemethyl]amino]ethyl]benzamide		ZZNOGSGZWQWJEL-UHFFFAOYSA-N	C17H14Cl4N4O4S	InChI=1S/C17H14Cl4N4O4S/c1-29-11-5-6-12(13(8-11)25(27)28)22-16(30)24-15(17(19,20)21)23-14(26)9-3-2-4-10(18)7-9/h2-8,15H,1H3,(H,23,26)(H2,22,24,30)	COC1=CC(=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC(=CC=C2)Cl)[N+](=O)[O-]	512.196		chebi:35618		lincs	LSM-33511;	;formula	C17H14Cl4N4O4S
chebi:93835				2-methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-1-propanone		C16H23NO	CC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2	FSKFPVLPFLJRQB-UHFFFAOYSA-N	245.361	InChI=1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3		chebi:76224		lincs	LSM-4381;	;formula	C16H23NO
chebi:50123				(+)-rosiglitazone		CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccccn1	(5R)-5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione	357.42700	YASAKCUCGLMORW-OAHLLOKOSA-N	InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/t15-/m1/s1	C18H19N3O3S		chebi:50122		beilstein	7082203;	;drugbank	DB00412;	;formula	C18H19N3O3S
chebi:112165				8-anilino-1,3-dimethyl-7H-purine-2,6-dione		271.275	InChI=1S/C13H13N5O2/c1-17-10-9(11(19)18(2)13(17)20)15-12(16-10)14-8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,14,15,16)	C13H13N5O2	CN1C2=C(C(=O)N(C1=O)C)NC(=N2)NC3=CC=CC=C3	RXCJTNUAETXUOY-UHFFFAOYSA-N				lincs	LSM-23577;	;formula	C13H13N5O2
chebi:117153				1-[1-chloro-2-[(2-nitrophenyl)thio]-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-8-yl]ethanone		478.992	C26H23ClN2O3S	CC(=O)C1=CC2=C(C=C1)NC(C3C2C(C(C3)SC4=CC=CC=C4[N+](=O)[O-])Cl)C5=CC=CC=C5	BGFCFSUMQMMXNS-UHFFFAOYSA-N	InChI=1S/C26H23ClN2O3S/c1-15(30)17-11-12-20-18(13-17)24-19(26(28-20)16-7-3-2-4-8-16)14-23(25(24)27)33-22-10-6-5-9-21(22)29(31)32/h2-13,19,23-26,28H,14H2,1H3				lincs	LSM-28602;	;formula	C26H23ClN2O3S
chebi:85792				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp		CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose	REVOVWCTUZRTEK-IXSWIARLSA-N	O-beta-D-galactopyranosyl-(1->4)-O-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranose	Galb1-4GlcNAcb1-2Mana	C20H35NO16	InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(36-20-15(31)13(29)10(26)7(3-23)34-20)8(4-24)35-19(9)37-17-14(30)11(27)6(2-22)33-18(17)32/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12-,13+,14+,15-,16-,17+,18+,19+,20+/m1/s1	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranose	Galbeta1-4GlcNAcbeta1-2Manalpha	545.48900				pmid	25568069;	;formula	C20H35NO16;	;reaxys	5194424
chebi:99442				LSM-10821		SHOKCNHESYLQAS-PHVLTXCSSA-N	557.103	C29H33ClN2O5S	InChI=1S/C29H33ClN2O5S/c1-20-16-32(21(2)18-33)29(34)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-37-28(20)17-31(3)38(35,36)24-14-12-23(30)13-15-24/h4-15,20-21,28,33H,16-19H2,1-3H3/t20-,21+,28-/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO		chebi:35358		lincs	LSM-10821;	;formula	C29H33ClN2O5S
chebi:103559				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C34H45N5O5/c1-24-20-39(25(2)23-40)34(42)30-19-29(37-33(41)28-12-16-36-17-13-28)8-9-31(30)44-26(3)7-5-6-18-43-32(24)22-38(4)21-27-10-14-35-15-11-27/h8-17,19,24-26,32,40H,5-7,18,20-23H2,1-4H3,(H,37,41)/t24-,25-,26-,32+/m0/s1	C34H45N5O5	603.753	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	ZCWFLIQXFDCFQH-PXSDZQOHSA-N		chebi:24995		lincs	LSM-14903;	;formula	C34H45N5O5
chebi:31566				Ethiazide		C9H12ClN3O4S2	Ethiazide				cas	1824-58-4;	;kegg	D01247;	;formula	C9H12ClN3O4S2
chebi:32043				Prednisolone farnesylate		Prednisolone farnesylate	Prednisolone 21-all-trans-farnesylate	PNF 21	Farnerate (TN)	C36H50O6				cas	118244-44-3;	;kegg	D01998;	;formula	C36H50O6
chebi:81667				2-hydroxy-5-methylquinone		C=1C(C(=CC(C1C)=O)O)=O	2-Hydroxy-5-methyl-p-benzoquinone	InChI=1S/C7H6O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,10H,1H3	C7H6O3	BMBZVGUSOUAIMK-UHFFFAOYSA-N	2-Hydroxy-5-methyl-1,4-benzoquinone	138.121	2-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione		chebi:67273		cas	615-91-8;	;kegg	C18316;	;reaxys	1861302;	;formula	C7H6O3;	;metacyc	CPD-9135
chebi:79970				D-Fucosamine		163.17170	TVTGZVYLUHVBAJ-GASJEMHNSA-N	InChI=1S/C6H13NO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3-,4+,5-,6?/m1/s1	2-Amino-2,6-dideoxy-D-galactose	C6H13NO4	C[C@H]1OC(O)[C@H](N)[C@@H](O)[C@H]1O				cas	6931-59-5;	;kegg	C15478;	;formula	C6H13NO4
chebi:96219				2-cyclopropyl-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		InChI=1S/C27H35N3O4/c1-17-7-5-6-8-22(17)21-12-23-26(28-13-21)34-24(15-29(4)25(32)11-20-9-10-20)18(2)14-30(27(23)33)19(3)16-31/h5-8,12-13,18-20,24,31H,9-11,14-16H2,1-4H3/t18-,19+,24-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3C)O[C@H]1CN(C)C(=O)CC4CC4)[C@H](C)CO	DUJQZBWFZFXOJW-GLDPYIMESA-N	C27H35N3O4	465.586				lincs	LSM-7598;	;formula	C27H35N3O4
chebi:89818				2-Tetradecanone		Tetradecan-2-one	tetradecan-2-one	212.372	CCCCCCCCCCCCC(C)=O	POQLVOYRGNFGRM-UHFFFAOYSA-N	C14H28O	InChI=1S/C14H28O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h3-13H2,1-2H3		chebi:17087		cas	2345-27-9;	;hmdb	HMDB30924;	;pmid	24421258;	;formula	C14H28O
chebi:69101				Sphaeropsidin B		InChI=1S/C20H28O5/c1-5-17(4)9-10-19(23)12(11-17)13(21)20(24)14-16(2,3)7-6-8-18(14,19)15(22)25-20/h5,11,13-14,21,23-24H,1,6-10H2,2-4H3/t13-,14+,17+,18+,19-,20-/m1/s1	XJXDJAQAAAVDCT-RHOFUAETSA-N	[H][C@]12C(C)(C)CCC[C@@]11C(=O)O[C@]2(O)[C@H](O)C2=C[C@](C)(CC[C@]12O)C=C	348.43330	C20H28O5		chebi:37581		pmid	22124378;	;formula	C20H28O5
chebi:71537				(1'S,5'S)-averufin		368.33680	(2S,6S)-7,9,11-trihydroxy-2-methyl-3,4,5,6-tetrahydro-2H-2,6-epoxyanthra[2,3-b]oxocine-8,13-dione	C20H16O7	[H][C@]12CCC[C@](C)(Oc3cc4C(=O)c5cc(O)cc(O)c5C(=O)c4c(O)c13)O2	InChI=1S/C20H16O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,12,21-22,25H,2-4H2,1H3/t12-,20-/m0/s1	RYFFZJHGQCKWMV-YUNKPMOVSA-N	(1'S,5'S)-averufin				cas	14016-29-6;	;reaxys	5310443;	;pmid	8368836	20195823;	;formula	C20H16O7;	;metacyc	CPD-10167
chebi:17321		chebi:1992	chebi:12076		5,6,7,8-tetrahydromethanopterin		C30H45N6O16P	InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1	tetrahydromethanopterin	Pentitol, 1-(4-((1-(2-amino-1,4,5,6,7,8-hexahydro-7-methyl-4-oxo-6-pteridinyl)ethyl)amino)phenyl)-1-deoxy-5-O-(5-O-((1,3-dicarboxypropoxy)hydroxyphosphinyl)-alpha-D-ribofuranosyl)-, (16alpha)-	H4MPT	[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1	SCBIBGUJSMHIAI-LHIIQLEZSA-N	1-(4-{(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphonato]-alpha-D-ribofuranosyl}-D-ribitol	5,6,7,8-Tetrahydromethanopterin	1-(4-{(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphono]-alpha-D-ribofuranosyl}-D-ribitol	776.68270				cas	92481-94-2;	;kegg	C01217;	;formula	C30H45N6O16P
chebi:106919				N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide		C30H44FN3O6S	InChI=1S/C30H44FN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22+,23-,29-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F	MEJMTXOOFVGIJM-OJNHJINQSA-N	593.752		chebi:24995		lincs	LSM-18273;	;formula	C30H44FN3O6S
chebi:6917				mexiletine hydrochloride		C11H18ClNO	1-(2,6-dimethylphenoxy)-2-propanamine hydrochloride	InChI=1S/C11H17NO.ClH/c1-8-5-4-6-9(2)11(8)13-7-10(3)12;/h4-6,10H,7,12H2,1-3H3;1H	215.72000	1-(2,6-dimethylphenoxy)-2-aminopropane hydrochloride	1-(2,6-dimethylphenoxy)propan-2-amine hydrochloride	(+-)-1-methyl-2-(2,6-xylyloxy)ethylamine hydrochloride	1-(2,6-dimethylphenoxy)propan-2-aminium chloride	Mexitil	NFEIBWMZVIVJLQ-UHFFFAOYSA-N	[Cl-].CC([NH3+])COc1c(C)cccc1C	1-methyl-2-(2,6-xylyloxy)ethylamine hydrochloride	1-methyl-2-(2,6-xylyloxy)ethylammonium chloride	mexiletine HCl				cas	5370-01-4;	;drugbank	DB00379;	;kegg	D00639;	;reaxys	4209895;	;formula	C11H18ClNO
chebi:108501				7-(3-chlorophenyl)-2-(4-phenyl-1-piperazinyl)-7,8-dihydro-6H-quinazolin-5-one		LIRXFBXUQRJWMZ-UHFFFAOYSA-N	C24H23ClN4O	418.919	C1CN(CCN1C2=CC=CC=C2)C3=NC=C4C(=N3)CC(CC4=O)C5=CC(=CC=C5)Cl	InChI=1S/C24H23ClN4O/c25-19-6-4-5-17(13-19)18-14-22-21(23(30)15-18)16-26-24(27-22)29-11-9-28(10-12-29)20-7-2-1-3-8-20/h1-8,13,16,18H,9-12,14-15H2				lincs	LSM-19877;	;formula	C24H23ClN4O
chebi:81863				Cyhalofop-butyl		InChI=1S/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3/t14-/m1/s1	C20H20FNO4	TYIYMOAHACZAMQ-CQSZACIVSA-N	357.37550	CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(cc2F)C#N)cc1		chebi:35618		cas	122008-85-9;	;kegg	C18607;	;formula	C20H20FNO4
chebi:98357				N-[(2R,3R)-4-[(4-fluorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC	C24H31FN2O7S	InChI=1S/C24H31FN2O7S/c1-16(12-27(17(2)14-28)35(30,31)20-8-6-19(25)7-9-20)23(32-4)13-26(3)24(29)18-5-10-21-22(11-18)34-15-33-21/h5-11,16-17,23,28H,12-15H2,1-4H3/t16-,17+,23+/m1/s1	QPCRGZWITIZHEP-DGGJZMOXSA-N	510.578		chebi:35358		lincs	LSM-9736;	;formula	C24H31FN2O7S
chebi:36450				pentylglucosinolate		InChI=1S/C12H23NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/b13-8-/t7-,9-,10+,11-,12+/m1/s1	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/CCCCC	C12H22NO9S2	HWFSIYKVSPYQJX-AHMUMSBHSA-M	1-S-[(1Z)-N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose	388.437		chebi:36445		formula	C12H22NO9S2
chebi:90340				1,2-didodecanoyl-3-beta-D-galactosyl-sn-glycerol		C33H62O10	1,2-di-O-dodecanoyl-3-O-beta-D-galactopyranosyl-sn-glycerol	InChI=1S/C33H62O10/c1-3-5-7-9-11-13-15-17-19-21-28(35)40-24-26(25-41-33-32(39)31(38)30(37)27(23-34)43-33)42-29(36)22-20-18-16-14-12-10-8-6-4-2/h26-27,30-34,37-39H,3-25H2,1-2H3/t26-,27-,30+,31+,32-,33-/m1/s1	1,2-didodecanoyl-3-beta-D-galactosyl-sn-glycerol	BIOJTMVLNXQLNJ-ZAUOLEOUSA-N	O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC[C@@H](COC(CCCCCCCCCCC)=O)OC(CCCCCCCCCCC)=O)O)O)O)CO	1,2-di-O-lauroyl-3-O-beta-D-galactopyranosyl-sn-glycerol	1,2-dilauroyl-3-beta-D-galactosyl-sn-glycerol	618.841	(2S)-3-(beta-D-galactopyranosyloxy)propane-1,2-diyl didodecanoate		chebi:17615		pmid	17401110;	;formula	C33H62O10;	;reaxys	9033202
chebi:103018				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-pyridinecarboxamide		BQXPJFPCKYJDQK-BDTNDASRSA-N	InChI=1S/C24H28N4O4/c29-17-22-21(26-24(31)18-8-10-25-11-9-18)7-6-20(32-22)16-23(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-11,20-22,29H,12-17H2,(H,26,31)/t20-,21+,22-/m0/s1	436.504	C24H28N4O4	C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@@H]3C=C[C@H]([C@@H](O3)CO)NC(=O)C4=CC=NC=C4				lincs	LSM-14364;	;formula	C24H28N4O4
chebi:691622				1,3,7-trimethyluric acid		7,9-dihydro-1,3,7-trimethyl-1H-purine-2,6,8(3H)-trione	BYXCFUMGEBZDDI-UHFFFAOYSA-N	InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)	8-oxy-caffeine	Cn1c2[nH]c(=O)n(C)c2c(=O)n(C)c1=O	1,3,7-Trimethyluric acid	1,3,7-trimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione	C8H10N4O3	210.19000	1,3,7-trimethylurate				kegg	C16361;	;hmdb	HMDB02123;	;formula	C8H10N4O3;	;cas	5415-44-1;	;pmid	15537072	17981969;	;reaxys	20503
chebi:80943				dTDP-3,4-dioxo-2,6-dideoxy-L-glucose		InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9-,11+,12+,13+/m0/s1	C16H22N2O14P2	FHKRUUVTZNTHKJ-MAMCYAMTSA-N	C[C@@H]1O[C@@H](CC(=O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	528.29840				kegg	C17139;	;formula	C16H22N2O14P2
chebi:7027				2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose		C9H17NO7	Muramic acid	2-Amino-3-O-D-1-carboxyethyl-2-deoxy-D-glucose	2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucopyranose	InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9?/m1/s1	C[C@@H](O[C@@H]1[C@@H](N)C(O)O[C@H](CO)[C@H]1O)C(O)=O	MSFSPUZXLOGKHJ-PGYHGBPZSA-N	3-O-alpha-Carboxyethyl-D-glucosamine	251.23382		chebi:28118		wikipedia	Muramic_acid;	;cas	484-57-1;	;kegg	C06470;	;formula	C9H17NO7;	;beilstein	2334586;	;reaxys	2334586
chebi:75793				1,2-diacyl-sn-glycero-3-phospho-1'-(3'-O-L-alanyl)-sn-glycerol zwitterion		C[C@H]([NH3+])C(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C11H18NO11PR2	1,2-diacyl-sn-glycero-3-phospho-1'-(3'-O-L-alanyl)-sn-glycerol		chebi:60524		formula	C11H18NO11PR2
chebi:57695				D-ribitol 5-phosphate(2-)		D-ribitol 5-phosphate dianion	VJDOAZKNBQCAGE-LMVFSUKVSA-L	InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1	D-ribitol 5-phosphate	5-O-phosphonato-D-ribitol	230.10980	OC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O	C5H11O8P				beilstein	5747207;	;formula	C5H11O8P
chebi:33942		chebi:26564		ribose		C5H10O5	ribo-pentose	ribose	Rib		chebi:33916		formula	C5H10O5
chebi:87241				1-octadecanoyl-2-docosanoyl-sn-glycerol		InChI=1S/C43H84O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h41,44H,3-40H2,1-2H3/t41-/m0/s1	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC	DAG(18:0/22:0)	(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl docosanoate	681.12410	DG(18:0/22:0/0:0)	1-Stearoyl-2-behenoyl-sn-glycerol	Diacylglycerol(18:0/22:0)	C43H84O5	IMCGKQALNIGVRI-RWYGWLOXSA-N		chebi:87239	chebi:17815		hmdb	HMDB07173;	;formula	C43H84O5;	;lipid_maps_instance	LMGL02010145
chebi:77780				sulfaphenazole		5-sulfanilamido-1-phenylpyrazole	sulfaphenazolum	Sulfabid	1-phenyl-5-sulfanilamidopyrazole	N'-(1-phenylpyrazol-5-yl)sulfanilamide	N(1)-(1-phenylpyrazol-5-yl)sulfanilamide	314.36200	sulfaphenazol	QWCJHSGMANYXCW-UHFFFAOYSA-N	InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2	C15H14N4O2S	3-(p-aminobenzenesulfonamido)-2-phenylpyrazole	4-amino-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide	sulfaphenazole	sulphaphenazole	Nc1ccc(cc1)S(=O)(=O)Nc1ccnn1-c1ccccc1	sulfafenazol		chebi:87228	chebi:35358		wikipedia	Sulfaphenazole;	;lincs	LSM-5279;	;kegg	D01954;	;hmdb	HMDB15667;	;formula	C15H14N4O2S;	;patent	US2858309;	;cas	526-08-9;	;drugbank	DB06729;	;pmid	24519941	13873771	9864343	18845175	22785021;	;reaxys	308518
chebi:35127				hydroxidotrioxidomanganate(2-)		HMnO3(2-)	HMnO4	hydrogen(tetraoxidomanganate)(2-)	QJZDFHKXMSLDAO-UHFFFAOYSA-M	hydroxidotrioxidomanganate(2-)	InChI=1S/Mn.H2O.3O/h;1H2;;;/q+1;;;2*-1/p-1	[H]O[Mn]([O-])([O-])=O	119.94359	[MnO3(OH)](2-)				gmelin	277883;	;formula	HMnO4
chebi:58463				(7S)-salutaridinol(1+)		LLSADFZHWMEBHH-TYILLQQXSA-O	COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O	C19H24NO4	330.39820	(7S)-salutaridinol	(7S)-salutaridinol cation	InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/p+1/t13-,14+,19+/m1/s1	3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-17-ium-4,7alpha-diol				formula	C19H24NO4
chebi:128062				(6S,7S,8S)-8-(hydroxymethyl)-7-[4-(3-methoxyphenyl)phenyl]-4-[oxo(3-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C26H25N3O4/c1-33-21-6-2-4-19(12-21)17-7-9-18(10-8-17)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)20-5-3-11-27-13-20/h2-13,22-23,25,30H,14-16H2,1H3/t22-,23-,25+/m1/s1	443.495	COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CN=CC=C5	REQXYHQUJXPQQP-OYRHQHFDSA-N	C26H25N3O4				lincs	LSM-39618;	;formula	C26H25N3O4
chebi:110699				1-[(4S,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C28H39N5O5	XWLPDPDFVWQKHJ-ZYLNGJIFSA-N	525.641	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	InChI=1S/C28H39N5O5/c1-19-15-33(26(34)17-31(3)4)20(2)18-38-24-13-12-22(30-28(36)29-21-10-8-7-9-11-21)14-23(24)27(35)32(5)16-25(19)37-6/h7-14,19-20,25H,15-18H2,1-6H3,(H2,29,30,36)/t19-,20-,25+/m0/s1		chebi:24995		lincs	LSM-22144;	;formula	C28H39N5O5
chebi:89073				PG(16:1(9Z)/20:3(8Z,11Z,14Z))		771.014	SSJULPPOBKUTHM-MXRJECHTSA-N	1-Palmitoleoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoglycerol	C42H75O10P	GPG(36:4)	PG(16:1w7/20:3w6)	Phosphatidylglycerol(16:1w7/20:3w6)	GPG(16:1w7/20:3w6)	1-Palmitoleoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoglycerol	PG(16:1n7/20:3n6)	GPG(16:1/20:3)	GPG(16:1n7/20:3n6)	Phosphatidylglycerol(36:4)	PG(36:4)	Phosphatidylglycerol(16:1/20:3)	PG(16:1/20:3)	Phosphatidylglycerol(16:1n7/20:3n6)	InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,39-40,43-44H,3-10,12,15,19,21,23-38H2,1-2H3,(H,47,48)/b13-11-,16-14-,18-17-,22-20-/t39-,40+/m0/s1	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]phosphinic acid	1-(9Z-Hexadecenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-glycerol)		chebi:17517		hmdb	HMDB10594;	;pmid	20671299;	;formula	C42H75O10P
chebi:98951				2-[(3R,6aS,8R,10aS)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(4-morpholinyl)propyl]acetamide		InChI=1S/C25H37N3O6/c29-20-16-28(25(31)19-5-2-1-3-6-19)22-8-7-21(34-23(22)18-33-17-20)15-24(30)26-9-4-10-27-11-13-32-14-12-27/h1-3,5-6,20-23,29H,4,7-18H2,(H,26,30)/t20-,21-,22+,23-/m1/s1	475.579	C25H37N3O6	C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)C3=CC=CC=C3)O)O[C@H]1CC(=O)NCCCN4CCOCC4	AMMWEOQELITDAS-BXXSPATCSA-N		chebi:22702		lincs	LSM-10330;	;formula	C25H37N3O6
chebi:102534				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[4-oxanyl(oxo)methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		CYYYAXPAVULRAL-BIJSTVTOSA-N	InChI=1S/C21H27NO7/c1-26-19(24)10-14-9-16-15-8-13(22-21(25)12-4-6-27-7-5-12)2-3-17(15)29-20(16)18(11-23)28-14/h2-3,8,12,14,16,18,20,23H,4-7,9-11H2,1H3,(H,22,25)/t14-,16-,18+,20+/m1/s1	405.442	COC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4CCOCC4	C21H27NO7				lincs	LSM-13881;	;formula	C21H27NO7
chebi:110850				2-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		485.577	InChI=1S/C25H35N5O5/c1-17-11-30(12-19-9-26-16-27-10-19)18(2)14-35-22-7-6-20(28-24(31)15-33-4)8-21(22)25(32)29(3)13-23(17)34-5/h6-10,16-18,23H,11-15H2,1-5H3,(H,28,31)/t17-,18-,23+/m0/s1	LMAOWKPBCKGOJC-IUKKYPGJSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3	C25H35N5O5		chebi:24995		lincs	LSM-22294;	;formula	C25H35N5O5
chebi:118709				N-cyclobutyl-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[oxo(propylamino)methyl]amino]-2-oxanyl]acetamide		327.420	CCCNC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CC(=O)NC2CCC2	InChI=1S/C16H29N3O4/c1-2-8-17-16(22)19-13-7-6-12(23-14(13)10-20)9-15(21)18-11-4-3-5-11/h11-14,20H,2-10H2,1H3,(H,18,21)(H2,17,19,22)/t12-,13-,14+/m0/s1	C16H29N3O4	YUDVUYFJPOOWEQ-MELADBBJSA-N				lincs	LSM-30158;	;formula	C16H29N3O4
chebi:79100				ganglioside X2		beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-N-stearoylsphingosine	C95H167N5O46	2115.34840	monosialoganglioside X2	(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	X2 ganglioside	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	InChI=1S/C95H167N5O46/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-62(116)100-51(52(113)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)46-131-90-76(126)74(124)79(59(43-106)136-90)139-92-77(127)85(80(60(44-107)137-92)140-88-65(98-49(5)111)82(70(120)57(41-104)133-88)142-91-75(125)73(123)69(119)56(40-103)135-91)144-89-66(99-50(6)112)83(71(121)58(42-105)134-89)143-93-78(128)86(81(61(45-108)138-93)141-87-64(97-48(4)110)72(122)68(118)55(39-102)132-87)146-95(94(129)130)37-53(114)63(96-47(3)109)84(145-95)67(117)54(115)38-101/h33,35,51-61,63-93,101-108,113-115,117-128H,7-32,34,36-46H2,1-6H3,(H,96,109)(H,97,110)(H,98,111)(H,99,112)(H,100,116)(H,129,130)/b35-33+/t51-,52+,53-,54+,55+,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67+,68-,69-,70-,71+,72+,73-,74+,75+,76+,77+,78+,79+,80-,81-,82+,83+,84+,85+,86+,87-,88-,89-,90+,91-,92-,93-,95-/m0/s1	ZKJVOCWUVOZHGQ-DQNFQXDFSA-N	beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-N-octadecanoylsphingosine		chebi:60914		pmid	24841627	22334413;	;formula	C95H167N5O46;	;reaxys	22713229
chebi:114580				1-phenyl-4-[[1-(phenylmethyl)-5-tetrazolyl]-(3-pyridinyl)methyl]piperazine		InChI=1S/C24H25N7/c1-3-8-20(9-4-1)19-31-24(26-27-28-31)23(21-10-7-13-25-18-21)30-16-14-29(15-17-30)22-11-5-2-6-12-22/h1-13,18,23H,14-17,19H2	411.503	C24H25N7	LNWCSHCCFJYCEZ-UHFFFAOYSA-N	C1CN(CCN1C2=CC=CC=C2)C(C3=CN=CC=C3)C4=NN=NN4CC5=CC=CC=C5				lincs	LSM-26042;	;formula	C24H25N7
chebi:65326				pictrelisib		GDC0941	513.63600	InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)	CS(=O)(=O)N1CCN(CC1)Cc1cc2nc(nc(N3CCOCC3)c2s1)-c1cccc2[nH]ncc12	C23H27N7O3S2	2-(1H-indazol-4-yl)-6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-(morpholin-4-yl)thieno[3,2-d]pyrimidine	LHNIIDJUOCFXAP-UHFFFAOYSA-N		chebi:35358		pdbechem	GD9;	;kegg	D10189;	;formula	C23H27N7O3S2;	;cas	957054-30-7;	;reaxys	15630067;	;lincs	LSM-1047;	;pmid	20361045	22556157
chebi:81843				fluazinam		465.09200	[O-][N+](=O)c1cc(c(Cl)c(c1Nc1ncc(cc1Cl)C(F)(F)F)[N+]([O-])=O)C(F)(F)F	UZCGKGPEKUCDTF-UHFFFAOYSA-N	Shirlan	3-chloro-N-(3-chloro-5-trifluoromethyl-2-pyridyl)-alpha,alpha,alpha-trifluoro-2,6-dinitro-p-toluidine	3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine	InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23)	C13H4Cl2F6N4O4				wikipedia	Fluazinam;	;pesticides	fluazinam;	;kegg	C18578;	;formula	C13H4Cl2F6N4O4;	;cas	79622-59-6;	;patent	NZ582589	WO2011092618;	;pmid	23464902	7774188	21907236	22465686	24427089	24813983	19837458;	;reaxys	4772672
chebi:104577				N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-33(4)5/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23-,24+,29+/m0/s1	C31H45N3O5	ZJHDPNYYPDHDNF-PHBCIFJZSA-N	539.707	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-15941;	;formula	C31H45N3O5
chebi:81537				2,2',3,4,4',5',6-Heptabromodiphenyl ether		1,2,3,5-Tetrabromo-4-(2,4,5-tribromophenoxy)-benzene	C12H3Br7O	InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H	Brc1cc(Br)c(Oc2c(Br)cc(Br)c(Br)c2Br)cc1Br	ILPSCQCLBHQUEM-UHFFFAOYSA-N	BDE 183	722.48000		chebi:35618		cas	207122-16-5;	;kegg	C18140;	;formula	C12H3Br7O
chebi:71556				(25S)-Delta(7)-dafachronic acid		Delta(7)-DA	[H][C@@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC[C@H](C)C(O)=O)[C@@]1(C)CCC(=O)C2	(25S),26-3-keto-7-cholestenoic acid	(25S)-3-oxo-5alpha-cholest-7-en-26-oic acid	SQTAVUCHOVVOFD-OBRBSRNPSA-N	InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/t17-,18+,19+,22-,23+,24+,26+,27-/m1/s1	(25S)-3-keto-5alpha-cholest-7-en-26-oic acid	(5alpha,25S)-3-oxocholest-7-en-26-oic acid	(+)-(5alpha,25S)-3-oxocholest-7-en-26-oic acid	(+)-(25S)-3-keto-5alpha-cholest-7-en-26-oic acid	(+)-(25S)-3-oxo-5alpha-cholest-7-en-26-oic acid	dafa#1	414.62060	Delta(7)-dafachronic acid	dafa#2	C27H42O3		chebi:78699		cas	949004-12-0;	;patent	WO2007103508;	;reaxys	11170956;	;formula	C27H42O3;	;pmid	20592728	21749634	24453122	22489014	22170062	16564008	22505847	22434373	22505848	20178781	18247628	19531354	20151418	18642835	19196833	17360327	24010904	24120638	19110431	17658816	18495818	20135027	16529801	22505849	17163670	19497877	19005586	24411940
chebi:70305				Camphoratin F		484.66740	InChI=1S/C30H44O5/c1-16(18(3)28(34)35-7)8-9-17(2)20-10-11-21-26-24(32)14-22-19(4)23(31)12-13-29(22,5)27(26)25(33)15-30(20,21)6/h17-22,24,32H,1,8-15H2,2-7H3/t17-,18?,19+,20-,21+,22+,24+,29+,30-/m1/s1	C30H44O5	[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(=C)C(C)C(=O)OC	KREJDSDDOCJSGN-VFJZLOOJSA-N	methyl 7beta-hydroxy-3,11-dioxo-4alpha-methylergosta-8,24(28)-dien-26-oate		chebi:3098		pmid	21028898;	;formula	C30H44O5
chebi:127461				2-[(2R,4aR,12aR)-8-[[(2-fluoroanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-phenylphenyl)methyl]acetamide		CNKJVVMJWSTYMR-FLIPHLSNSA-N	C36H35FN4O5	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4F)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6	622.687	InChI=1S/C36H35FN4O5/c1-41-31-17-16-27(20-34(42)38-21-23-11-13-25(14-12-23)24-7-3-2-4-8-24)46-33(31)22-45-32-18-15-26(19-28(32)35(41)43)39-36(44)40-30-10-6-5-9-29(30)37/h2-15,18-19,27,31,33H,16-17,20-22H2,1H3,(H,38,42)(H2,39,40,44)/t27-,31-,33+/m1/s1				lincs	LSM-39019;	;formula	C36H35FN4O5
chebi:111215				N'-[(3-chloro-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-4-(1-piperidinylsulfonyl)benzohydrazide		421.900	C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NNC=C3C=C(C=CC3=O)Cl	C19H20ClN3O4S	LOYDIQUPLQMPGG-UHFFFAOYSA-N	InChI=1S/C19H20ClN3O4S/c20-16-6-9-18(24)15(12-16)13-21-22-19(25)14-4-7-17(8-5-14)28(26,27)23-10-2-1-3-11-23/h4-9,12-13,21H,1-3,10-11H2,(H,22,25)		chebi:35358		lincs	LSM-22671;	;formula	C19H20ClN3O4S
chebi:103962				4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiazolamine		QNDNSJKGUGRQDK-UHFFFAOYSA-N	C11H10N2O2S	C1COC2=C(O1)C=CC(=C2)C3=CSC(=N3)N	234.276	InChI=1S/C11H10N2O2S/c12-11-13-8(6-16-11)7-1-2-9-10(5-7)15-4-3-14-9/h1-2,5-6H,3-4H2,(H2,12,13)				lincs	LSM-15315;	;formula	C11H10N2O2S
chebi:129555				(6R,7R,8R)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		UAWVXLNJAFZMLT-STWLZBDKSA-N	InChI=1S/C26H26N2O5/c1-16(2)3-4-17-5-7-18(8-6-17)25-20-12-27(13-24(30)28(20)21(25)14-29)26(31)19-9-10-22-23(11-19)33-15-32-22/h5-11,16,20-21,25,29H,12-15H2,1-2H3/t20-,21-,25+/m0/s1	446.496	CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5	C26H26N2O5				lincs	LSM-41106;	;formula	C26H26N2O5
chebi:104579				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		576.750	GAZXHMFIMHCKKU-FZVPRWPTSA-N	InChI=1S/C29H44N4O6S/c1-21-17-33(22(2)20-34)29(35)26-16-25(31-40(5,36)37)9-10-27(26)39-23(3)8-6-7-15-38-28(21)19-32(4)18-24-11-13-30-14-12-24/h9-14,16,21-23,28,31,34H,6-8,15,17-20H2,1-5H3/t21-,22+,23+,28+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	C29H44N4O6S		chebi:24995		lincs	LSM-15943;	;formula	C29H44N4O6S
chebi:98716				2-[(1R,3S,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		CSQKNNUUWCECGY-FEGXGRLVSA-N	C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=NC=C5	480.557	InChI=1S/C26H32N4O5/c31-15-23-25-21(12-19(34-23)13-24(32)28-14-16-7-9-27-10-8-16)20-11-18(5-6-22(20)35-25)30-26(33)29-17-3-1-2-4-17/h5-11,17,19,21,23,25,31H,1-4,12-15H2,(H,28,32)(H2,29,30,33)/t19-,21-,23+,25+/m0/s1	C26H32N4O5				lincs	LSM-10095;	;formula	C26H32N4O5
chebi:47926				cis-3-coumaric acid		164.15802	(2Z)-3-(3-hydroxyphenyl)prop-2-enoic acid	C9H8O3	InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4-	OC(=O)\\C=C/c1cccc(O)c1	(2Z)-3-(3-hydroxyphenyl)acrylic acid	KKSDGJDHHZEWEP-PLNGDYQASA-N		chebi:47925		beilstein	3196644;	;reaxys	3196644;	;formula	C9H8O3
chebi:130682				N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		601.799	BVXYTNIWYSYKAL-TXHDDHBJSA-N	C32H47N3O6S	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4	InChI=1S/C32H47N3O6S/c1-23-19-35(24(2)22-36)32(37)29-18-27(33-42(38,39)28-11-6-5-7-12-28)15-16-30(29)41-25(3)10-8-9-17-40-31(23)21-34(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,33,36H,8-10,13-14,17,19-22H2,1-4H3/t23-,24+,25-,31+/m0/s1		chebi:24995		lincs	LSM-42231;	;formula	C32H47N3O6S
chebi:44143				emivirine		CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O	InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)	6-benzyl-1-(ethoxymethyl)-5-(1-methylethyl)uracil	MKC-442	C17H22N2O3	Coactinon	MLILORUFDVLTSP-UHFFFAOYSA-N	6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL URACIL	302.36820	1-(ethoxymethyl)-5-(1-methylethyl)-6-(phenylmethyl)pyrimidine-2,4(1H,3H)-dione	emivirine	6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione				pdbechem	MKC;	;kegg	D01055;	;formula	C17H22N2O3;	;cas	149950-60-7;	;pmid	10602732	17388601	16898805;	;reaxys	7340168
chebi:114872				2-(3-methylphenyl)-N-[4-(4-morpholinyl)phenyl]-4-quinazolinamine		InChI=1S/C25H24N4O/c1-18-5-4-6-19(17-18)24-27-23-8-3-2-7-22(23)25(28-24)26-20-9-11-21(12-10-20)29-13-15-30-16-14-29/h2-12,17H,13-16H2,1H3,(H,26,27,28)	C25H24N4O	396.485	CC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=N2)NC4=CC=C(C=C4)N5CCOCC5	VAUJUBZDJPZPPG-UHFFFAOYSA-N				lincs	LSM-26334;	;formula	C25H24N4O
chebi:130880				1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		InChI=1S/C21H34N4O6S/c1-13(2)22-21(28)23-16-7-8-18-17(9-16)20(27)25(15(4)12-26)10-14(3)19(31-18)11-24(5)32(6,29)30/h7-9,13-15,19,26H,10-12H2,1-6H3,(H2,22,23,28)/t14-,15+,19-/m1/s1	IGDQWSJWXZKUIQ-ZRGWGRIASA-N	470.585	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	C21H34N4O6S		chebi:35618		lincs	LSM-42429;	;formula	C21H34N4O6S
chebi:133069				[des-Arg(9)]-bradykinin(1+)		bradykinin, des-arg(9)	905.032	C44H62N11O10	InChI=1S/C44H61N11O10/c45-29(15-7-19-48-44(46)47)40(61)55-22-10-18-35(55)42(63)54-21-8-16-33(54)38(59)49-25-36(57)50-30(23-27-11-3-1-4-12-27)37(58)52-32(26-56)41(62)53-20-9-17-34(53)39(60)51-31(43(64)65)24-28-13-5-2-6-14-28/h1-6,11-14,29-35,56H,7-10,15-26,45H2,(H,49,59)(H,50,57)(H,51,60)(H,52,58)(H,64,65)(H4,46,47,48)/p+1/t29-,30-,31-,32-,33-,34-,35-/m0/s1	1-[(2S)-2-azaniumyl-5-{[azaniumyl(imino)methyl]amino}pentanoyl]-L-prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-N-[(1S)-1-carboxylato-2-phenylethyl]-L-prolinamide	C(=[NH2+])(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C([O-])=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)CCC2)=O)CCC1)[NH3+])N	VCEHWDBVPZFHAG-POFDKVPJSA-O	L-Arg-L-Pro-L-Pro-Gly-L-Phe-L-Ser-L-Pro-L-Phe(1+)	Arg-Pro-Pro-Gly-Phe-Ser-Pro-Phe(1+)	RPPGFSPF(1+)				reaxys	11308610;	;formula	C44H62N11O10
chebi:106214				N-[[(4R,5S)-8-(4-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)COC)[C@@H](C)CO	501.597	C25H31N3O6S	InChI=1S/C25H31N3O6S/c1-17-13-28(18(2)15-29)35(31,32)24-10-9-21(20-7-5-19(12-26)6-8-20)11-22(24)34-23(17)14-27(3)25(30)16-33-4/h5-11,17-18,23,29H,13-16H2,1-4H3/t17-,18+,23-/m1/s1	CUOJNPIZUFXRHX-IEGUWTFLSA-N		chebi:18379		lincs	LSM-17575;	;formula	C25H31N3O6S
chebi:97217				N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide		InChI=1S/C20H24ClN3O5S/c21-14-4-7-16(8-5-14)30(27,28)23-12-10-15-6-9-17(19(13-25)29-15)24-20(26)18-3-1-2-11-22-18/h1-5,7-8,11,15,17,19,23,25H,6,9-10,12-13H2,(H,24,26)/t15-,17+,19-/m1/s1	C1C[C@@H]([C@H](O[C@H]1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CO)NC(=O)C3=CC=CC=N3	453.941	VBSGUKREVIUPDG-HHXXYDBFSA-N	C20H24ClN3O5S				lincs	LSM-8596;	;formula	C20H24ClN3O5S
chebi:88995				TG(18:1(11Z)/14:0/18:1(11Z))[iso3]		TAG(18:1n7/14:0/18:1n7)	Tracylglycerol(18:1n7/14:0/18:1n7)	Tracylglycerol(18:1/14:0/18:1)	TG(50:2)	TAG(18:1w7/14:0/18:1w7)	Triacylglycerol	831.344	KSDAXSHCJFDETR-IKJQKJQYSA-N	3-[(11Z)-octadec-11-enoyloxy]-2-(tetradecanoyloxy)propyl (11Z)-octadec-11-enoate	Tracylglycerol(18:1w7/14:0/18:1w7)	TG(18:1w7/14:0/18:1w7)	TG(18:1/14:0/18:1)	TG(18:1n7/14:0/18:1n7)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCCCC/C=C\\CCCCCC)=O	C53H98O6	TAG(50:2)	1-Vaccenoyl-2-myristoyl-3-vaccenoyl-glycerol	TAG(18:1/14:0/18:1)	Triglyceride	InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h19-20,22-23,50H,4-18,21,24-49H2,1-3H3/b22-19-,23-20-	Tracylglycerol(50:2)		chebi:17855		hmdb	HMDB10434;	;pmid	20671299;	;formula	C53H98O6
chebi:86724				lignin cw compound-2030		CC(=O)OC=1C=CC(=CC1OC)C2C3COC(C=4C=CC(=C(C4)OC)OC(C)=O)C3C(=O)O2	456.142032348	XUKAFBJNBUQHDA-UHFFFAOYSA-N	InChI=1S/C24H24O9/c1-12(25)31-17-7-5-14(9-19(17)28-3)22-16-11-30-23(21(16)24(27)33-22)15-6-8-18(32-13(2)26)20(10-15)29-4/h5-10,16,21-23H,11H2,1-4H3	C24H24O9				formula	C24H24O9
chebi:87981				(18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA		1276.398	(18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-coenzyme A	XSHDZWJCRHKTFD-FHPHHEERSA-N	InChI=1S/C57H96N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h8-9,11-12,14-15,17-18,20-21,44-46,50-52,56,67-68H,4-7,10,13,16,19,22-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/b9-8-,12-11-,15-14-,18-17-,21-20-/t46-,50-,51-,52+,56-/m1/s1	C57H96N7O17P3S	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(18Z,21Z,24Z,27Z,30Z)-hexatriaconta-18,21,24,27,30-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:61910	chebi:51006		formula	C57H96N7O17P3S
chebi:123324				4-(4-acetamidophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester		C19H22N2O5	PXZRIXDGURKZLX-UHFFFAOYSA-N	InChI=1S/C19H22N2O5/c1-10-15(18(23)25-4)17(16(11(2)20-10)19(24)26-5)13-6-8-14(9-7-13)21-12(3)22/h6-9,15,17H,1-5H3,(H,21,22)	358.389	CC1=NC(=C(C(C1C(=O)OC)C2=CC=C(C=C2)NC(=O)C)C(=O)OC)C		chebi:13248	chebi:22160		lincs	LSM-34767;	;formula	C19H22N2O5
chebi:66023				hookerianamide K		370.61440	InChI=1S/C25H42N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h11,16-17,19-21,23H,8-10,12-15H2,1-7H3/t17-,19-,20-,21+,23-,24-,25+/m0/s1	C25H42N2	(20S)-20-(N-dimethylamino)-3beta-(N-dimethylamino)-pregn-4,14-diene	[H][C@@]1(CC=C2[C@]3([H])CCC4=C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)N(C)C)[C@H](C)N(C)C	(3beta,20S)-N(3),N(3),N(20),N(20)-tetramethylpregna-4,14-diene-3,20-diamine	JLDLXPZTQHZTBT-JYNQZMPESA-N				reaxys	18885919;	;formula	C25H42N2;	;pmid	18681480
chebi:35014				thiophanate-methyl		dimethyl (1,2-phenylenedicarbamothioyl)biscarbamate	dimethyl N,N'-[1,2-phenylenebis(azanediylcarbonothioyl)]dicarbamate	dimethyl N,N'-[1,2-phenylenebis(iminocarbonothioyl)]bis[carbamate]	1,2-Bis(methoxycarbonylthioureido)benzene	Methylthiofanate	dimethyl 4,4'-(o-phenylene)bis(3-thioallophanate)	C12H14N4O4S2	1,2-Bis(3-(methoxycarbonyl)-2-thioureido)benzene	InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)	Methylthiophanate	QGHREAKMXXNCOA-UHFFFAOYSA-N	1,2-Di-(3-methoxycarbonyl-2-thioureido)benzene	o-Bis(3-methoxycarbonyl-2-thioureido)benzene	Methyl thiophanate	COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC	342.39400		chebi:23003	chebi:87061		pesticides	thiophanate-methyl;	;kegg	C14432;	;formula	C12H14N4O4S2;	;cas	23564-05-8;	;pmid	23242258	23978278	22057426	22667099	24366405	24256946	23775824;	;reaxys	937942
chebi:97120				(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-14-[(4-methylphenyl)sulfonylamino]-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		InChI=1S/C28H40N4O6S/c1-18(2)29-28(34)32-15-20(4)26(37-7)16-31(6)27(33)24-14-22(10-13-25(24)38-17-21(32)5)30-39(35,36)23-11-8-19(3)9-12-23/h8-14,18,20-21,26,30H,15-17H2,1-7H3,(H,29,34)/t20-,21-,26+/m1/s1	C28H40N4O6S	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	AEHXNEHGWHBDEN-YPCDYVTLSA-N	560.708		chebi:24995		lincs	LSM-8499;	;formula	C28H40N4O6S
chebi:31280				betazole dihydrochloride		C5H9N3.2HCl	2-(1H-pyrazol-5-yl)ethanamine dihydrochloride	BUXCUOWXTOKEMQ-UHFFFAOYSA-N	3-(2-aminoethyl)pyrazole dihydrochloride	C5H11Cl2N3	3-beta-aminoethylpyrazole dihydrochloride	2-(1H-pyrazol-3-yl)ethanamine dihydrochloride	2-(3-pyrazolyl)ethylamine dihydrochloride	betazole hydrochloride	ametazole dihydrochloride	InChI=1S/C5H9N3.2ClH/c6-3-1-5-2-4-7-8-5;;/h2,4H,1,3,6H2,(H,7,8);2*1H	184.06700	Cl.Cl.NCCc1cc[nH]n1				beilstein	3689007;	;cas	138-92-1;	;kegg	D01187;	;formula	C5H9N3.2HCl	C5H11Cl2N3
chebi:105234				2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]-N-(4-phenyl-2-thiazolyl)acetamide		XRYPMVLEDGPSQH-UHFFFAOYSA-N	InChI=1S/C21H19N5OS2/c1-2-26-19(16-11-7-4-8-12-16)24-25-21(26)29-14-18(27)23-20-22-17(13-28-20)15-9-5-3-6-10-15/h3-13H,2,14H2,1H3,(H,22,23,27)	CCN1C(=NN=C1SCC(=O)NC2=NC(=CS2)C3=CC=CC=C3)C4=CC=CC=C4	421.541	C21H19N5OS2				lincs	LSM-16597;	;formula	C21H19N5OS2
chebi:125918				(3aR,4S,9bS)-8-bromo-4-(hydroxymethyl)-N-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)Br)C(=O)NC4=CC=C(C=C4)OC)CO	RQZQZBODUVFKHC-DBVUQKKJSA-N	446.338	InChI=1S/C21H24BrN3O3/c1-24-18-8-3-13(22)11-17(18)20-16(19(24)12-26)9-10-25(20)21(27)23-14-4-6-15(28-2)7-5-14/h3-8,11,16,19-20,26H,9-10,12H2,1-2H3,(H,23,27)/t16-,19+,20-/m0/s1	C21H24BrN3O3				lincs	LSM-37485;	;formula	C21H24BrN3O3
chebi:11901		chebi:57725		3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanate		InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1	MIHNUBCEFJLAGN-DMMBONCOSA-M	405.54758	3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanate	3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oate	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O	C24H37O5		chebi:36235		formula	C24H37O5
chebi:105582				N-[3-(1H-imidazol-3-ium-3-yl)propyl]-7H-purin-6-amine		244.276	C1=CN(C=N1)CCCNC2=[NH+]C=NC3=C2NC=N3	C11H14N7	YRKNUEQFXHPPDI-UHFFFAOYSA-O	InChI=1S/C11H13N7/c1(4-18-5-3-12-8-18)2-13-10-9-11(15-6-14-9)17-7-16-10/h3,5-8H,1-2,4H2,(H2,13,14,15,16,17)/p+1		chebi:35666		lincs	LSM-16945;	;formula	C11H14N7
chebi:118101				1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6S)-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		CN(C)CC1=CN(N=N1)CC[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	JOZKTRAUEBYZEE-QKLQHJQFSA-N	C21H30N6O5	InChI=1S/C21H30N6O5/c1-26(2)10-15-11-27(25-24-15)8-7-16-4-5-17(20(12-28)32-16)23-21(29)22-14-3-6-18-19(9-14)31-13-30-18/h3,6,9,11,16-17,20,28H,4-5,7-8,10,12-13H2,1-2H3,(H2,22,23,29)/t16-,17+,20-/m0/s1	446.501				lincs	LSM-29550;	;formula	C21H30N6O5
chebi:18305		chebi:2806	chebi:14417		hydroquinone O-beta-D-glucopyranoside		p-hydroxyphenyl beta-D-glucopyranoside	272.25120	Uvasol	hydroquinone O-beta-D-glucopyranoside	Ursin	OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	BJRNKVDFDLYUGJ-RMPHRYRLSA-N	Arbutin	p-hydroxyphenyl beta-D-glucoside	4-hydroxyphenyl beta-D-glucopyranoside	C12H16O7	InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1	Hydroquinone-O-beta-D-glucopyranoside		chebi:22798		pmid	9518563	15287073;	;wikipedia	Arbutin;	;lincs	LSM-5255;	;kegg	C06186;	;hmdb	HMDB29943;	;formula	C12H16O7;	;cas	497-76-7;	;beilstein	89673;	;metacyc	HYDROQUINONE-O-BETA-D-GLUCOPYRANOSIDE;	;knapsack	C00002638;	;reaxys	89673
chebi:117499				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		C19H26N2O6	YUNRHRZDARIPJN-BDOZRKEQSA-N	InChI=1S/C19H26N2O6/c1-21(2)18(24)8-12-7-14-13-6-11(20-17(23)10-25-3)4-5-15(13)27-19(14)16(9-22)26-12/h4-6,12,14,16,19,22H,7-10H2,1-3H3,(H,20,23)/t12-,14+,16+,19-/m1/s1	378.420	CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)COC				lincs	LSM-28948;	;formula	C19H26N2O6
chebi:94759				6-chloro-5-(2,3-dichlorophenoxy)-2-(methylthio)-1H-benzimidazole		InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)	C14H9Cl3N2OS	NQPDXQQQCQDHHW-UHFFFAOYSA-N	359.659	CSC1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl		chebi:35618		lincs	LSM-5875;	;formula	C14H9Cl3N2OS
chebi:73727				gadoterate meglumine		InChI=1S/C16H28N4O8.C7H17NO5.Gd/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);4-13H,2-3H2,1H3;/q;;+3/p-3/t;4-,5+,6+,7+;/m.0./s1	[2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl-kappa(4)N(1),N(4),N(7),N(10))tetraacetato(3-)]gadolinium--1-deoxy-1-(methylamino)-D-glucitol (1/1)	Gd-DOTA meglumine	753.86000	C23H42GdN5O13	Meglumine gadopentate	CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)C[N+]12CC[N+]3(CC[N+]4(CC[N+](CC1)(CC([O-])=O)[Gd-]234)CC([O-])=O)CC([O-])=O	Gadolinium-DOTA meglumine	Meglumine gadoterate	RYHQMKVRYNEBNJ-BMWGJIJESA-K	1-deoxy-1-(methylazaniumyl)-D-glucitol [2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl-kappa(4)N(1),N(4),N(7),N(10))tetraacetato(4-)]gadolinate(1-)				cas	92943-93-6;	;wikipedia	Gadoteric_acid;	;kegg	D03355;	;pmid	21890295	21045181	21577130	22592612	23212275	22344402	22109336	23262793	21904991	22578838	20407903	22068227	23297321	22543971	22167518	21339348	23211552	22772150;	;formula	C23H42GdN5O13
chebi:114269				5-[anilino(oxo)methyl]-4-methyl-2-(1-oxopropylamino)-3-thiophenecarboxylic acid methyl ester		InChI=1S/C17H18N2O4S/c1-4-12(20)19-16-13(17(22)23-3)10(2)14(24-16)15(21)18-11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H,18,21)(H,19,20)	346.403	CCC(=O)NC1=C(C(=C(S1)C(=O)NC2=CC=CC=C2)C)C(=O)OC	C17H18N2O4S	XHNALLLBFKRRJO-UHFFFAOYSA-N				lincs	LSM-25729;	;formula	C17H18N2O4S
chebi:51456				cyclopropylcarboxamide		cyclopropylcarboxamides	[*]N([*])C(=O)C1CC1	C4H5NOR2	83.08860		chebi:37622		formula	C4H5NOR2
chebi:115972				2-methoxy-N-[(4S,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		LPUASZNJMDRPQZ-GUXCAODWSA-N	465.541	InChI=1S/C23H35N3O7/c1-15-10-26(22(28)14-31-5)16(2)12-33-19-8-7-17(24-21(27)13-30-4)9-18(19)23(29)25(3)11-20(15)32-6/h7-9,15-16,20H,10-14H2,1-6H3,(H,24,27)/t15-,16+,20+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	C23H35N3O7		chebi:24995		lincs	LSM-27428;	;formula	C23H35N3O7
chebi:3680				chrysanthemic acid		Chrysanthemic acid	168.23284	2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid	Chrysanthemumsaeure	XLOPRKKSAJMMEW-UHFFFAOYSA-N	InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)	C10H16O2	CC(C)=CC1C(C(O)=O)C1(C)C	chrysanthemummonocarboxylic acid		chebi:25384		beilstein	2043418;	;lincs	LSM-21601;	;kegg	C09842;	;formula	C10H16O2;	;cas	10453-89-1;	;patent	US2010210721	CN101830795;	;pmid	24253739	13083	16328989	17226179
chebi:108492				LSM-19868		CC1(CC(=O)C(C(=O)C1C(=O)OC)C=NC2=CC=CC3=CC=CC=C32)C	InChI=1S/C21H21NO4/c1-21(2)11-17(23)15(19(24)18(21)20(25)26-3)12-22-16-10-6-8-13-7-4-5-9-14(13)16/h4-10,12,15,18H,11H2,1-3H3	XOJSYFQECFHGBL-UHFFFAOYSA-N	351.397	C21H21NO4				lincs	LSM-19868;	;formula	C21H21NO4
chebi:92867				3-(3-anilino-3-oxoprop-1-enyl)-4,6-dichloro-1H-indole-2-carboxylic acid		C18H12Cl2N2O3	375.206	InChI=1S/C18H12Cl2N2O3/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11/h1-9,22H,(H,21,23)(H,24,25)	C1=CC=C(C=C1)NC(=O)C=CC2=C(NC3=CC(=CC(=C32)Cl)Cl)C(=O)O	WZBNEZWCNKUOSM-UHFFFAOYSA-N		chebi:46867		lincs	LSM-3097;	;formula	C18H12Cl2N2O3
chebi:84675				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0)		C59H108N2O21	(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	1181.48960	UIKPUUZBQYTDRX-YRRBDHRDSA-N	GM3-d18:1/18:0	InChI=1S/C59H108N2O21/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(69)61-40(41(66)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-77-56-51(73)50(72)53(45(37-64)79-56)80-57-52(74)55(49(71)44(36-63)78-57)82-59(58(75)76)34-42(67)47(60-39(3)65)54(81-59)48(70)43(68)35-62/h30,32,40-45,47-57,62-64,66-68,70-74H,4-29,31,33-38H2,1-3H3,(H,60,65)(H,61,69)(H,75,76)/b32-30+/t40-,41+,42-,43+,44+,45+,47+,48+,49-,50+,51+,52+,53+,54+,55-,56+,57-,59-/m0/s1	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC		chebi:36541		formula	C59H108N2O21;	;lipid_maps_instance	LMSP0601AJ02
chebi:63050				ammonium formate		Formic acid, ammonium salt (1:1)	Formic acid, ammonium salt	[NH4+].[H]C([O-])=O	VZTDIZULWFCMLS-UHFFFAOYSA-N	63.05590	CH5NO2	InChI=1S/CH2O2.H3N/c2-1-3;/h1H,(H,2,3);1H3	ammonium formate	azanium formate	formic acid ammonium salt	ammonium formiate				wikipedia	Ammonium_formate;	;cas	540-69-2;	;pmid	21793592	21384825;	;formula	CH5NO2;	;reaxys	3625095
chebi:47993				N,N-dihydroxy-L-tryptophan		C11H12N2O4	236.22406	N,N-dihydroxy-L-tryptophan	ON(O)[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	InChI=1S/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/t10-/m0/s1	FKJQZUQEYSGYFZ-JTQLQIEISA-N		chebi:47996	chebi:50766		formula	C11H12N2O4
chebi:72607				9-(alpha-D-glucosyl)-cis-zeatin		9-(alpha-D-glucopyranosyl)-cis-zeatin	cis-zeatin-9-N-glucoside	C\\C(CO)=C\\CNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C16H23N5O6	381.38370	InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2-/t9-,11-,12+,13-,16+/m1/s1	9-(alpha-D-glucopyranosyl)-N-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-9H-purin-6-amine	VYRAJOITMBSQSE-SBQJELAYSA-N				hmdb	HMDB12202;	;metacyc	CPD-4619;	;formula	C16H23N5O6
chebi:109233				7-ethyl-1-[(phenylmethyl)amino]-3-(1-piperidinyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile		OFVQTBJOUGGQOD-UHFFFAOYSA-N	375.511	InChI=1S/C23H29N5/c1-2-27-14-11-19-20(15-24)23(28-12-7-4-8-13-28)26-22(21(19)17-27)25-16-18-9-5-3-6-10-18/h3,5-6,9-10H,2,4,7-8,11-14,16-17H2,1H3,(H,25,26)	CCN1CCC2=C(C(=NC(=C2C1)NCC3=CC=CC=C3)N4CCCCC4)C#N	C23H29N5				lincs	LSM-20630;	;formula	C23H29N5
chebi:79059				2-arachidonoyl-sn-glycero-3-phosphate		458.52530	BDCFJMBXZCIVRH-NZRYSPDRSA-N	2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphate	InChI=1S/C23H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)30-22(20-24)21-29-31(26,27)28/h6-7,9-10,12-13,15-16,22,24H,2-5,8,11,14,17-21H2,1H3,(H2,26,27,28)/b7-6-,10-9-,13-12-,16-15-/t22-/m1/s1	2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphate	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](CO)COP(O)(O)=O	(2R)-1-hydroxy-3-(phosphonooxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	LPA(0:0/20:4omega6)	2-arachidonoyllysophosphatidic acid	C23H39O7P		chebi:17936		hmdb	HMDB12496;	;reaxys	24288607;	;formula	C23H39O7P;	;pmid	12051682
chebi:96010				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		509.621	RLIRIECCVMDDQV-SVMVAKDDSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)N=N2)[C@H](C)CO	C23H35N5O6S	InChI=1S/C23H35N5O6S/c1-17-12-28(18(2)15-29)23(30)9-6-10-27-13-19(24-25-27)16-34-22(17)14-26(3)35(31,32)21-8-5-7-20(11-21)33-4/h5,7-8,11,13,17-18,22,29H,6,9-10,12,14-16H2,1-4H3/t17-,18+,22-/m0/s1		chebi:24995		lincs	LSM-7389;	;formula	C23H35N5O6S
chebi:37152				1,2-dibromobenzene		InChI=1S/C6H4Br2/c7-5-3-1-2-4-6(5)8/h1-4H	Brc1ccccc1Br	o-dibromobenzene	WQONPSCCEXUXTQ-UHFFFAOYSA-N	235.90396	C6H4Br2	1,2-dibromobenzene	ortho-dibromobenzene		chebi:37147		cas	583-53-9;	;beilstein	970241;	;gmelin	130950;	;formula	C6H4Br2
chebi:50659				dronedarone		dronedarone	InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3	SR 33589B	Multaq	ZQTNQVWKHCQYLQ-UHFFFAOYSA-N	CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c1c(CCCC)oc2ccc(NS(C)(=O)=O)cc12	SR 33589	N-(2-butyl-3-(p-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)methanesulfonamide	C31H44N2O5S	556.75754	N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)-methanesulfonamide	N-[2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-yl]methanesulfonamide		chebi:35618	chebi:35358	chebi:76224		wikipedia	Dronedarone;	;kegg	D02537;	;formula	C31H44N2O5S;	;cas	141626-36-0;	;patent	MX2013006564	EP2684564;	;reaxys	8176529;	;pmid	23338943	24084222	24486334
chebi:7572				Niguldipine		C36H39N3O6	609.713	Niguldipine	InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3	SVJMLYUFVDMUHP-UHFFFAOYSA-N	COC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1	Dexniguldipine				cas	102993-22-6;	;lincs	LSM-1688;	;kegg	C11236;	;formula	C36H39N3O6
chebi:100410				2-[(2S,4aR,12aR)-8-[[(cyclopentylamino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclopropylmethyl)acetamide		484.589	C26H36N4O5	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4CCCC4)CC(=O)NCC5CC5	InChI=1S/C26H36N4O5/c1-30-21-10-9-19(13-24(31)27-14-16-6-7-16)35-23(21)15-34-22-11-8-18(12-20(22)25(30)32)29-26(33)28-17-4-2-3-5-17/h8,11-12,16-17,19,21,23H,2-7,9-10,13-15H2,1H3,(H,27,31)(H2,28,29,33)/t19-,21+,23-/m0/s1	OPKRVFTXMKZUJR-WPYKKVEZSA-N		chebi:35618		lincs	LSM-11785;	;formula	C26H36N4O5
chebi:93844				7-[(4-ethyl-1-piperazinyl)-(3-pyridinyl)methyl]-8-quinolinol		HLJDMPCGMWBFHQ-UHFFFAOYSA-N	CCN1CCN(CC1)C(C2=CN=CC=C2)C3=C(C4=C(C=CC=N4)C=C3)O	InChI=1S/C21H24N4O/c1-2-24-11-13-25(14-12-24)20(17-6-3-9-22-15-17)18-8-7-16-5-4-10-23-19(16)21(18)26/h3-10,15,20,26H,2,11-14H2,1H3	C21H24N4O	348.442				lincs	LSM-4399;	;formula	C21H24N4O
chebi:95060				2-[(2S)-1-[3-ethyl-7-[(1-oxido-3-pyridin-1-iumyl)methylamino]-5-pyrazolo[1,5-a]pyrimidinyl]-2-piperidinyl]ethanol		C21H28N6O2	CCC1=C2N=C(C=C(N2N=C1)NCC3=C[N+](=CC=C3)[O-])N4CCCC[C@H]4CCO	PIMQWRZWLQKKBJ-SFHVURJKSA-N	InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1	396.487				lincs	LSM-6306;	;formula	C21H28N6O2
chebi:127845				1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C37H46Cl2N4O7/c1-23-18-43(24(2)21-44)36(45)29-16-27(40-37(46)41-28-10-13-33-34(17-28)49-22-48-33)9-12-32(29)50-25(3)7-5-6-14-47-35(23)20-42(4)19-26-8-11-30(38)31(39)15-26/h8-13,15-17,23-25,35,44H,5-7,14,18-22H2,1-4H3,(H2,40,41,46)/t23-,24-,25+,35+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl	729.691	C37H46Cl2N4O7	APSCYXRJDHETQP-WJMLQPFCSA-N		chebi:24995		lincs	LSM-39401;	;formula	C37H46Cl2N4O7
chebi:119249				LSM-30698		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	C32H37N3O5S	575.721	InChI=1S/C32H37N3O5S/c1-22-18-35(23(2)20-36)32(37)31-30(27-16-10-11-17-28(27)34(31)4)26-15-9-8-12-24(26)21-40-29(22)19-33(3)41(38,39)25-13-6-5-7-14-25/h5-17,22-23,29,36H,18-21H2,1-4H3/t22-,23-,29+/m1/s1	NMPUNVMUZNPCOO-SGQNLQFHSA-N		chebi:46867		lincs	LSM-30698;	;formula	C32H37N3O5S
chebi:92232				N-[2-(3,4-diethoxyphenyl)ethyl]-2-phenylacetamide		C20H25NO3	InChI=1S/C20H25NO3/c1-3-23-18-11-10-17(14-19(18)24-4-2)12-13-21-20(22)15-16-8-6-5-7-9-16/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,21,22)	327.418	CCOC1=C(C=C(C=C1)CCNC(=O)CC2=CC=CC=C2)OCC	IPWRYXQFSNKXFQ-UHFFFAOYSA-N		chebi:22160		lincs	LSM-2279;	;formula	C20H25NO3
chebi:112551				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester		509.598	C27H35N5O5	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)[C@@H](C)CO	InChI=1S/C27H35N5O5/c1-19-15-31(20(2)17-33)26(34)12-7-13-32-22(14-28-29-32)18-36-25(19)16-30(3)27(35)37-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,14,19-20,25,33H,7,12-13,15-18H2,1-3H3/t19-,20-,25+/m0/s1	WIMCLPXWPPGBKL-ZYLNGJIFSA-N		chebi:24995		lincs	LSM-23961;	;formula	C27H35N5O5
chebi:6842				methoxychlor		2,2-bis(p-anisyl)-1,1,1-trichloroethane	345.64720	1,1,1-trichloro-2,2-di(4-methoxyphenyl)ethane	p,p'-methoxychlor	1,1,1-trichloro-2,2-bis(p-methoxyphenyl)ethane	2,2-di(p-methoxyphenyl)-1,1,1-trichloroethane	C16H15Cl3O2	IAKOZHOLGAGEJT-UHFFFAOYSA-N	1,1,1-trichloro-2,2-bis(p-anisyl)ethane	1,1'-(2,2,2-trichloroethane-1,1-diyl)bis(4-methoxybenzene)	2,2-bis(p-methoxyphenyl)-1,1,1-trichloroethane	InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3	Methoxychlor	methoxy-DDT	COc1ccc(cc1)C(c1ccc(OC)cc1)C(Cl)(Cl)Cl	dimethoxy-DDT				beilstein	2057367;	;lincs	LSM-37160;	;kegg	C11043;	;formula	C16H15Cl3O2;	;gmelin	513417;	;cas	72-43-5
chebi:100766				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(4-oxanylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone		C22H39N3O5	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3CC4CCOCC4)O	InChI=1S/C22H39N3O5/c1-23-6-8-24(9-7-23)22(27)12-19-2-3-20-21(30-19)16-29-15-18(26)14-25(20)13-17-4-10-28-11-5-17/h17-21,26H,2-16H2,1H3/t18-,19-,20+,21-/m0/s1	MTMISLSQWFYTRE-BURNTYAHSA-N	425.563				lincs	LSM-12140;	;formula	C22H39N3O5
chebi:118243				2-[(2S,5R,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		InChI=1S/C21H26FN3O5S/c22-16-1-4-18(5-2-16)31(28,29)25-19-6-3-17(30-20(19)14-26)13-21(27)24-12-9-15-7-10-23-11-8-15/h1-2,4-5,7-8,10-11,17,19-20,25-26H,3,6,9,12-14H2,(H,24,27)/t17-,19+,20-/m0/s1	451.514	C1C[C@H]([C@@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	C21H26FN3O5S	DSHMBJFFZMCEDJ-SXLOBPIMSA-N				lincs	LSM-29692;	;formula	C21H26FN3O5S
chebi:101987				N-cyclohexyl-2-[(2S,3S,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		VZTWMEPVNSFWIB-NZSAHSFTSA-N	C20H27FN2O5S	InChI=1S/C20H27FN2O5S/c21-14-6-9-17(10-7-14)29(26,27)23-18-11-8-16(28-19(18)13-24)12-20(25)22-15-4-2-1-3-5-15/h6-11,15-16,18-19,23-24H,1-5,12-13H2,(H,22,25)/t16-,18+,19-/m1/s1	C1CCC(CC1)NC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	426.504		chebi:35358		lincs	LSM-13348;	;formula	C20H27FN2O5S
chebi:28501		chebi:21460	chebi:7080		N-((N-acetyl-D-glucosaminyl)2-(alpha-D-mannosyl)2-(N-acetyl-D-glucosaminyl)-beta-D-mannosyl-diacetylchitobiosyl-(alpha-L-fucosyl))-L-asparagine		N-((N-acetyl-D-glucosaminyl)2-(alpha-D-mannosyl)2-(N-acetyl-D-glucosaminyl)-beta-D-mannosyl-diacetylchitobiosyl-(alpha-L-fucosyl))-L-asparagine		chebi:21836		kegg	C06795;	;formula	
chebi:130149				1-[[(2R,3S)-8-(benzenesulfonamido)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C29H33FN4O6S	InChI=1S/C29H33FN4O6S/c1-19-16-34(20(2)18-35)28(36)25-15-23(32-41(38,39)24-7-5-4-6-8-24)13-14-26(25)40-27(19)17-33(3)29(37)31-22-11-9-21(30)10-12-22/h4-15,19-20,27,32,35H,16-18H2,1-3H3,(H,31,37)/t19-,20-,27-/m0/s1	JVHWMDYUDFIPKY-OSOCVKALSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO	584.661		chebi:35358		lincs	LSM-41699;	;formula	C29H33FN4O6S
chebi:92716				2-[4-[3-[3-hydroxy-4-(2-oxoethyl)-2-propylphenoxy]propoxy]phenoxy]acetic acid		YBEZORYMVISYOA-UHFFFAOYSA-N	CCCC1=C(C=CC(=C1O)CC=O)OCCCOC2=CC=C(C=C2)OCC(=O)O	C22H26O7	402.438	InChI=1S/C22H26O7/c1-2-4-19-20(10-5-16(11-12-23)22(19)26)28-14-3-13-27-17-6-8-18(9-7-17)29-15-21(24)25/h5-10,12,26H,2-4,11,13-15H2,1H3,(H,24,25)		chebi:25384		lincs	LSM-2901;	;formula	C22H26O7
chebi:74888				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-Gly		1778.57640	N-{alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosaminyl}-glycine	alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc-Gly	N-{alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl}-glycine	PWLPXXKMWJPHDP-BCWZGNFSSA-N	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)OC1NCC(O)=O	InChI=1S/C66H111N3O52/c1-14(78)68-27-37(90)50(22(10-76)105-57(27)67-3-26(80)81)115-58-28(69-15(2)79)38(91)51(23(11-77)112-58)116-63-49(102)53(118-65-56(44(97)34(87)20(8-74)110-65)121-66-55(43(96)33(86)21(9-75)111-66)120-62-47(100)41(94)31(84)18(6-72)108-62)36(89)25(114-63)12-103-59-48(101)52(117-60-45(98)39(92)29(82)16(4-70)106-60)35(88)24(113-59)13-104-64-54(42(95)32(85)19(7-73)109-64)119-61-46(99)40(93)30(83)17(5-71)107-61/h16-25,27-67,70-77,82-102H,3-13H2,1-2H3,(H,68,78)(H,69,79)(H,80,81)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50-,51-,52+,53+,54+,55+,56+,57?,58+,59+,60-,61-,62-,63+,64+,65-,66-/m1/s1	Man8GlcNAc2-Gly	C66H111N3O52				pmid	23708606;	;formula	C66H111N3O52
chebi:112643				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,1-dimethyl-6-indolecarboxamide		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)[C@H](C)CO	C26H36N6O4	KMYKLRXROVKHNJ-GLDPYIMESA-N	InChI=1S/C26H36N6O4/c1-18-14-31(19(2)16-33)25(34)6-5-10-32-22(13-27-28-32)17-36-24(18)15-30(4)26(35)21-8-7-20-9-11-29(3)23(20)12-21/h7-9,11-13,18-19,24,33H,5-6,10,14-17H2,1-4H3/t18-,19+,24-/m0/s1	496.603		chebi:24995		lincs	LSM-24053;	;formula	C26H36N6O4
chebi:106332				N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		InChI=1S/C27H36N2O7S2/c1-6-7-8-10-22-13-14-27-25(15-22)36-26(20(2)17-29(21(3)19-30)38(27,33)34)18-28(4)37(31,32)24-12-9-11-23(16-24)35-5/h9,11-16,20-21,26,30H,6-7,17-19H2,1-5H3/t20-,21+,26-/m0/s1	564.717	C27H36N2O7S2	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)C)[C@H](C)CO	MIBYCFWLJSOUAV-UZINWLIJSA-N		chebi:35358		lincs	LSM-17692;	;formula	C27H36N2O7S2
chebi:65611				chaetoxanthone A		C20H18O7	370.35270	[H][C@]12C[C@@H](O)C[C@](C)(Oc3cc4oc5cccc(OC)c5c(=O)c4c(O)c13)O2	InChI=1S/C20H18O7/c1-20-8-9(21)6-13(26-20)16-14(27-20)7-12-17(19(16)23)18(22)15-10(24-2)4-3-5-11(15)25-12/h3-5,7,9,13,21,23H,6,8H2,1-2H3/t9-,13+,20+/m1/s1	PYEDKAHYOPGAKC-PDXJJUDESA-N	(2S,4R,6S)-4,7-dihydroxy-9-methoxy-2-methyl-3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one		chebi:3992		pmid	18683985;	;formula	C20H18O7;	;reaxys	19305737
chebi:37524				(1Z,3Z,5E,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene		[H]c1cc([H])c([H])c([H])c([H])cc([H])cc([H])c([H])c([H])c([H])c1	C14H14	RYQWRHUSMUEYST-VXFXUNMDSA-N	182.26096	InChI=1S/C14H14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H/b2-1-,3-1-,4-2-,5-3+,6-4+,7-5+,8-6+,9-7+,10-8+,11-9+,12-10+,13-11-,14-12-,14-13-	(1Z,3Z,5E,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene		chebi:33849		formula	C14H14
chebi:93680				3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal		InChI=1S/C19H30O2/c1-17(2,3)14-9-13(11-19(7,8)12-20)10-15(16(14)21)18(4,5)6/h9-10,12,21H,11H2,1-8H3	290.441	XGWATTXMMMANFJ-UHFFFAOYSA-N	C19H30O2	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC(C)(C)C=O				lincs	LSM-4158;	;formula	C19H30O2
chebi:74795				Pro-Phe		L-Pro-L-Phe	262.30430	PF	IWIANZLCJVYEFX-RYUDHWBXSA-N	OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1	prolylphenylalanine	InChI=1S/C14H18N2O3/c17-13(11-7-4-8-15-11)16-12(14(18)19)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,15H,4,7-9H2,(H,16,17)(H,18,19)/t11-,12-/m0/s1	C14H18N2O3	L-prolyl-L-phenylalanine		chebi:46761		hmdb	HMDB11179;	;reaxys	89914;	;formula	C14H18N2O3
chebi:124722				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-tetrazolyl)acetamide		ZUTXQYKEBFWUPI-OHUGHZGNSA-N	InChI=1S/C27H41N7O4/c1-19-13-34(20(2)17-35)27(37)12-22-11-23(29-26(36)16-33-18-28-30-31-33)9-10-24(22)38-25(19)15-32(3)14-21-7-5-4-6-8-21/h9-11,18-21,25,35H,4-8,12-17H2,1-3H3,(H,29,36)/t19-,20+,25-/m1/s1	C27H41N7O4	527.660	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO				lincs	LSM-36164;	;formula	C27H41N7O4
chebi:124037				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		InChI=1S/C31H37N5O6/c1-20-17-36(21(2)19-37)29(38)16-23-15-25(33-30(39)22-11-13-32-14-12-22)7-10-27(23)42-28(20)18-35(3)31(40)34-24-5-8-26(41-4)9-6-24/h5-15,20-21,28,37H,16-19H2,1-4H3,(H,33,39)(H,34,40)/t20-,21+,28+/m1/s1	DCRGCXQGWLPIKW-GGJMMHKRSA-N	C31H37N5O6	575.657	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO				lincs	LSM-35479;	;formula	C31H37N5O6
chebi:122771				(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-14-(1-oxopropylamino)-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		462.583	CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)CC)OC[C@@H]1C)C)OC)C	WYILBQVQDSLHTR-XGHQBKJUSA-N	InChI=1S/C24H38N4O5/c1-7-11-25-24(31)28-13-16(3)21(32-6)14-27(5)23(30)19-10-9-18(26-22(29)8-2)12-20(19)33-15-17(28)4/h9-10,12,16-17,21H,7-8,11,13-15H2,1-6H3,(H,25,31)(H,26,29)/t16-,17-,21+/m0/s1	C24H38N4O5		chebi:24995		lincs	LSM-34214;	;formula	C24H38N4O5
chebi:125572				N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]acetamide		209.242	C11H15NO3	CC(=O)NCCC1=CC(=C(C=C1)OC)O	InChI=1S/C11H15NO3/c1-8(13)12-6-5-9-3-4-11(15-2)10(14)7-9/h3-4,7,14H,5-6H2,1-2H3,(H,12,13)	CXXUWGHDFPLDBN-UHFFFAOYSA-N		chebi:22160		lincs	LSM-37106;	;formula	C11H15NO3
chebi:64163				diquat		InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2	1,1'-Ethylene-2,2'-bipyridyldylium ion	SYJFEGQWDCRVNX-UHFFFAOYSA-N	Diquat dication	1,1'-Ethylene-2,2'-bipyridylium ion	184.23710	6,7-dihydrodipyrido[1,2-a:2',1'-c]pyrazinediium	C12H12N2	C1C[n+]2ccccc2-c2cccc[n+]12	9,10-Dihydro-8a,10a-diazoniaphenanthrene				wikipedia	Diquat;	;cas	2764-72-9;	;kegg	C18577;	;reaxys	3670526;	;formula	C12H12N2
chebi:31377				cefpiramide sodium		634.61900	RIWWMGQFMUUYIY-ALLHVENQSA-M	sodium (6R,7R)-7-((R)-2-(4-hydroxy-6-methylnicotinamido)-2-(p-hydroxyphenyl)acetamido)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate	Cefpiramide sodium	sodium (6R,7R)-7-{[(2R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	InChI=1S/C25H24N8O7S2.Na/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2;/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40);/q;+1/p-1/t17-,18-,23-;/m1./s1	C25H23N8NaO7S2	[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C([O-])=O				cas	74849-93-7;	;drugbank	DB00430;	;kegg	D01904	C13376;	;formula	C25H23N8NaO7S2
chebi:109920				1-[[(2R,3R)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		548.555	JSXDBGGCWARADO-ZHSNQQFMSA-N	C27H31F3N4O5	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	InChI=1S/C27H31F3N4O5/c1-16-13-34(17(2)15-35)25(37)22-11-19(6-5-18(3)36)12-31-24(22)39-23(16)14-33(4)26(38)32-21-9-7-20(8-10-21)27(28,29)30/h7-12,16-18,23,35-36H,13-15H2,1-4H3,(H,32,38)/t16-,17-,18+,23+/m1/s1				lincs	LSM-21347;	;formula	C27H31F3N4O5
chebi:62603				2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phospho-D-glyceric acid		JGKAZLJSKYSZED-MQZSKFSESA-N	InChI=1S/C15H27O17P/c16-1-4-7(18)9(20)11(22)14(29-4)32-12-10(21)8(19)5(2-17)30-15(12)31-6(13(23)24)3-28-33(25,26)27/h4-12,14-22H,1-3H2,(H,23,24)(H2,25,26,27)/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1	C15H27O17P	2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-3-O-phospho-D-glyceric acid	OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H](COP(O)(O)=O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O	(2R)-2-{[2-O-(alpha-D-mannopyranosyl)-alpha-D-glucopyranosyl]oxy}-3-(phosphooxy)propanoic acid	510.33840		chebi:36952		pmid	20061481;	;formula	C15H27O17P
chebi:104469				4-fluoro-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-10-9-19(27-23(29)17-5-7-18(25)8-6-17)11-20(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16-,22+/m1/s1	NMVKSNPKIBDAFP-MCFFVMPBSA-N	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C	C24H30FN3O4	443.512		chebi:24995		lincs	LSM-15833;	;formula	C24H30FN3O4
chebi:16905		chebi:4120	chebi:12924		keto-D-fructose 1,6-bisphosphate		XPYBSIWDXQFNMH-UYFOZJQFSA-N	D-Fructose 1,6-bisphosphate	C6H14O12P2	Harden-Young ester	D-fructose 1,6-bis(dihydrogen phosphate)	InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1	[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O	340.11568	D-fructose-1,6-diphosphate	1,6-di-O-phosphono-D-fructose	fructose-1,6-diphosphate				pmid	13150027	4610358;	;kegg	C00354;	;hmdb	HMDB01058;	;formula	C6H14O12P2;	;cas	488-69-7;	;metacyc	FRUCTOSE-16-DIPHOSPHATE;	;reaxys	1729954
chebi:5380				glepidotin A		C20H18O5	3,5,7-trihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-4H-1-benzopyran-4-one	8-(3,3-DMA)galangin	WCSHKPNHOSDFGK-UHFFFAOYSA-N	338.35390	InChI=1S/C20H18O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,21-22,24H,9H2,1-2H3	CC(C)=CCc1c(O)cc(O)c2c1oc(-c1ccccc1)c(O)c2=O	8-Prenylgalangin	8-(3,3-Dimethylallyl)galangin		chebi:52267		kegg	C10049;	;formula	C20H18O5;	;cas	42193-83-9;	;reaxys	5451189;	;knapsack	C00001045;	;pmid	11524125
chebi:17343		chebi:12795	chebi:23287	chebi:10470		cis-3,4-leucopelargonidin		InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15+/m0/s1	FSVMLWOLZHGCQX-SOUVJXGZSA-N	C15H14O6	O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1	290.26806	(2R,3S,4S)-2-(4-hydroxyphenyl)chromane-3,4,5,7-tetrol	(+)-leucopelargonidin	cis-3,4-leucopelargonidin	cis-3,4-Leucopelargonidin		chebi:60835		wikipedia	Leucopelargonidin;	;kegg	C03648;	;formula	C15H14O6
chebi:108850				N-[(2S,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		529.650	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C27H35N3O6S/c1-18-15-30(19(2)17-31)26(32)14-21-13-22(28-27(33)20-9-10-20)11-12-24(21)36-25(18)16-29(3)37(34,35)23-7-5-4-6-8-23/h4-8,11-13,18-20,25,31H,9-10,14-17H2,1-3H3,(H,28,33)/t18-,19+,25-/m1/s1	C27H35N3O6S	MWSPHKIBVREWDU-HHJKRLRDSA-N		chebi:35358		lincs	LSM-20249;	;formula	C27H35N3O6S
chebi:65795				(2S)-5,7-dimethoxy-8-formylflavanone		312.31660	InChI=1S/C18H16O5/c1-21-15-9-16(22-2)17-13(20)8-14(11-6-4-3-5-7-11)23-18(17)12(15)10-19/h3-7,9-10,14H,8H2,1-2H3/t14-/m0/s1	COc1cc(OC)c2C(=O)C[C@H](Oc2c1C=O)c1ccccc1	C18H16O5	(2S)-5,7-dimethoxy-4-oxo-2-phenyl-3,4-dihydro-2H-chromene-8-carbaldehyde	FHKQMPVRIQJSEJ-AWEZNQCLSA-N		chebi:38743	chebi:17478		pmid	14510596;	;formula	C18H16O5;	;reaxys	9786124
chebi:48312				1-(2-hydroxyethyl)pyrrolidinium		InChI=1S/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2/p+1	XBRDBODLCHKXHI-UHFFFAOYSA-O	C6H14NO	116.18150	1-(2-hydroxyethyl)pyrrolidinium	[H][N+]1(CCO)CCCC1				gmelin	363196;	;formula	C6H14NO
chebi:114198				(1S,2R)-5-methoxy-1-methyl-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine		BTOJYCTUJJHANF-WMLDXEAASA-N	C18H29NO	CCCN(CCC)[C@@H]1CCC2=C([C@@H]1C)C=CC=C2OC	275.430	InChI=1S/C18H29NO/c1-5-12-19(13-6-2)17-11-10-16-15(14(17)3)8-7-9-18(16)20-4/h7-9,14,17H,5-6,10-13H2,1-4H3/t14-,17+/m0/s1				lincs	LSM-25653;	;formula	C18H29NO
chebi:15341		chebi:22803	chebi:13701	chebi:10404		beta-D-glucosiduronic acid		beta-D-glucuronides	beta-D-Glucuronide	beta-D-glucosiduronic acids	beta-D-glucuronosides	Glucuronide	Acceptor beta-D-glucuronoside	beta-D-Glucuronoside	C6H9O7R		chebi:24302		kegg	C03033;	;formula	C6H9O7R
chebi:52701				1-hydroxy-1,3-dioxobenziodoxole		CQMJEZQEVXQEJB-UHFFFAOYSA-N	OI1(=O)OC(=O)c2ccccc12	1-hydroxy-1lambda(3),2-benziodoxol-3(1H)-one 1-oxide	C7H5IO4	InChI=1S/C7H5IO4/c9-7-5-3-1-2-4-6(5)8(10,11)12-7/h1-4H,(H,10,11)	280.01670				beilstein	976364;	;pmid	19082096;	;formula	C7H5IO4
chebi:74683				leukoaminochrome		151.16260	Oc1cc2CCNc2cc1O	VGSVNUGKHOVSPK-UHFFFAOYSA-N	2,3-Dihydro-5,6-dihydroxyindole	Indoline-5,6-diol	C8H9NO2	InChI=1S/C8H9NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9-11H,1-2H2	2-Descarboxy-cyclo-dopa	5,6-Dihydroxy-2,3-dihydroindole	5,6-Indolinediol	56DHInn	5,6-Dihydroxyindoline	2,3-dihydro-1H-indole-5,6-diol				cas	29539-03-5;	;kegg	C17756;	;hmdb	HMDB12992;	;reaxys	3943205;	;formula	C8H9NO2
chebi:48474				(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA		[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	SBYLHTNKEWSLBA-NOMRFMDASA-N	1184.17100	C48H80N7O19P3S	InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1		chebi:15494		formula	C48H80N7O19P3S
chebi:107452				4-[[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid		458.464	C26H22N2O6	COC1=CC=C(C=C1)NC(=O)C(=CC2=CC(=C(C=C2)OCC3=CC=C(C=C3)C(=O)O)OC)C#N	InChI=1S/C26H22N2O6/c1-32-22-10-8-21(9-11-22)28-25(29)20(15-27)13-18-5-12-23(24(14-18)33-2)34-16-17-3-6-19(7-4-17)26(30)31/h3-14H,16H2,1-2H3,(H,28,29)(H,30,31)	ORXDHFRLJLDTBE-UHFFFAOYSA-N		chebi:23247		lincs	LSM-18807;	;formula	C26H22N2O6
chebi:127606				(6S,7R,8R)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C23H23N3O4/c1-30-12-2-3-16-4-6-17(7-5-16)22-19-13-25(14-21(28)26(19)20(22)15-27)23(29)18-8-10-24-11-9-18/h4-11,19-20,22,27H,12-15H2,1H3/t19-,20+,22-/m1/s1	COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4	405.447	DUFLBGPFMCCCEO-RZUBCFFCSA-N	C23H23N3O4				lincs	LSM-39163;	;formula	C23H23N3O4
chebi:36428				4H-perimidine		InChI=1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-5,7H,6H2	C1C=Cc2cccc3ncnc1c23	UFZYWUYAXPKDBC-UHFFFAOYSA-N	4H-perimidine	C11H8N2	168.19470		chebi:36430		formula	C11H8N2
chebi:122452				2-[(2R,5S,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]-N,N-dimethylacetamide		InChI=1S/C16H24N2O5S/c1-18(2)16(20)10-12-8-9-14(15(11-19)23-12)17-24(21,22)13-6-4-3-5-7-13/h3-7,12,14-15,17,19H,8-11H2,1-2H3/t12-,14+,15-/m1/s1	CN(C)C(=O)C[C@H]1CC[C@@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2	356.439	C16H24N2O5S	XITZEOXYAYTYOD-VHDGCEQUSA-N				lincs	LSM-33895;	;formula	C16H24N2O5S
chebi:128428				3-[(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile		InChI=1S/C29H31FN4O3/c1-19-15-34(20(2)18-35)29(36)26-12-24(23-6-4-5-22(11-23)13-31)14-32-28(26)37-27(19)17-33(3)16-21-7-9-25(30)10-8-21/h4-12,14,19-20,27,35H,15-18H2,1-3H3/t19-,20-,27-/m0/s1	C29H31FN4O3	502.581	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)CC4=CC=C(C=C4)F)[C@@H](C)CO	WSCXCCZAXFYMKM-OSOCVKALSA-N				lincs	LSM-39983;	;formula	C29H31FN4O3
chebi:101541				LSM-12904		CC=CC1=CC=CC(=C1)C2=C3[C@H](N(CC3=CC(=N2)C(=O)NCC4=CC=C(C=C4)OC)[S@](=O)C(C)(C)C)CCO	InChI=1S/C31H37N3O4S/c1-6-8-21-9-7-10-23(17-21)29-28-24(20-34(27(28)15-16-35)39(37)31(2,3)4)18-26(33-29)30(36)32-19-22-11-13-25(38-5)14-12-22/h6-14,17-18,27,35H,15-16,19-20H2,1-5H3,(H,32,36)/t27-,39-/m1/s1	CHUUKIFYUQSEQP-GAZSAWIUSA-N	547.710	C31H37N3O4S				lincs	LSM-12904;	;formula	C31H37N3O4S
chebi:104360				1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C24H37F3N4O4/c1-15(2)28-23(33)29-18-7-8-20-19(11-18)22(32)30(5)13-21(34-6)16(3)12-31(17(4)14-35-20)10-9-24(25,26)27/h7-8,11,15-17,21H,9-10,12-14H2,1-6H3,(H2,28,29,33)/t16-,17+,21+/m0/s1	LWXKGGIJWSHZGV-CSODHUTKSA-N	502.571	C24H37F3N4O4	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F		chebi:24995		lincs	LSM-15725;	;formula	C24H37F3N4O4
chebi:124875				1-[(2S,3S,6R)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(4-methoxyphenyl)urea		C22H28FN3O6S	COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3F	PKTGHWVQYHZFBO-YZGWKJHDSA-N	481.540	InChI=1S/C22H28FN3O6S/c1-31-16-8-6-15(7-9-16)25-22(28)26-19-11-10-17(32-20(19)14-27)12-13-24-33(29,30)21-5-3-2-4-18(21)23/h2-9,17,19-20,24,27H,10-14H2,1H3,(H2,25,26,28)/t17-,19+,20-/m1/s1				lincs	LSM-36317;	;formula	C22H28FN3O6S
chebi:87971				(2R)-2-[(1R)-1-hydroxy-20-\{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl\}icosyl]tetracosanoate		C78 alpha-mycolate (C54/C24)	C1(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C2)C(C1)CCCCCCCCCCCCCCCCCC	1137.035	C78H151O3	InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-26-30-34-38-42-50-56-62-68-76(78(80)81)77(79)69-63-57-51-43-39-35-31-27-24-25-29-33-37-41-47-53-59-65-73-71-75(73)67-61-55-49-45-44-48-54-60-66-74-70-72(74)64-58-52-46-40-36-32-28-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/p-1/t72?,73?,74?,75?,76-,77-/m1/s1	WDCBAOKMMCYNMG-VKIFZDACSA-M	(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoate	C78 alpha-mycolate (l=17, m=10, n=19, p=21)		chebi:59835	chebi:87903		pmid	97292;	;formula	C78H151O3
chebi:80219				Enzyme N6-(dihydrolipoyl)lysine		C8H16NOS2	Dihydrolipoamide-E	SCCC(S)CCCCC(=O)N[*]	206.34900				kegg	C15973;	;formula	C8H16NOS2
chebi:102460				(2S,3S,3aR,9bR)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester		COC1=CC=CC=C1C2=CC=C3[C@H]4[C@@H](CN3C2=O)[C@@H]([C@H](N4CC5CCCC5)C(=O)OC)CO	C26H32N2O5	452.544	InChI=1S/C26H32N2O5/c1-32-22-10-6-5-9-17(22)18-11-12-21-23-19(14-27(21)25(18)30)20(15-29)24(26(31)33-2)28(23)13-16-7-3-4-8-16/h5-6,9-12,16,19-20,23-24,29H,3-4,7-8,13-15H2,1-2H3/t19-,20-,23+,24-/m0/s1	FQNLDYTYHLYOSL-JVODISISSA-N		chebi:46874		lincs	LSM-13811;	;formula	C26H32N2O5
chebi:97377				2-fluoro-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		ULFQVHHILZHREN-VVBPWWLESA-N	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-10-9-17(27-23(29)18-7-5-6-8-20(18)25)11-19(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16+,22+/m1/s1	C24H30FN3O4	443.512		chebi:24995		lincs	LSM-8756;	;formula	C24H30FN3O4
chebi:70117				cornusalterin I		WISSQECJGFKWLU-OWVCEBFMSA-N	InChI=1S/C31H48O2/c1-20(2)18-22(33-9)19-21(3)23-12-16-31(8)25-10-11-26-28(4,5)27(32)14-15-29(26,6)24(25)13-17-30(23,31)7/h10,13,18,21-23,26H,11-12,14-17,19H2,1-9H3/t21-,22+,23-,26-,29+,30-,31+/m0/s1	C31H48O2	CO[C@@H](C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@@]12C)C=C(C)C	(13alpha,14beta,17alpha,20S,23S)-23-methoxylanosta-7,9(11),24-trien-3-one	452.71160		chebi:36130	chebi:25698		pmid	21182258;	;formula	C31H48O2;	;reaxys	21220898
chebi:43065		chebi:43061	chebi:21211		(S)-3-phenyllactic acid		(2S)-2-hydroxy-3-phenylpropanoic acid	L-(-)-3-phenyllactic acid	L-3-phenyllactic acid	ALPHA-HYDROXY-BETA-PHENYL-PROPIONIC ACID	O[C@@H](Cc1ccccc1)C(O)=O	VOXXWSYKYCBWHO-QMMMGPOBSA-N	InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1	C9H10O3	L-beta-phenyllactic acid	166.17390		chebi:17375	chebi:25998		beilstein	2209792;	;pdbechem	HFA;	;gmelin	746971;	;formula	C9H10O3	166.17390;	;cas	20312-36-1;	;drugbank	DB02494;	;reaxys	2209792
chebi:79061				icas#14		InChI=1S/C23H31NO7/c1-14(8-4-3-5-11-21(26)27)29-23-19(25)12-20(15(2)30-23)31-22(28)17-13-24-18-10-7-6-9-16(17)18/h6-7,9-10,13-15,19-20,23-25H,3-5,8,11-12H2,1-2H3,(H,26,27)/t14-,15+,19-,20-,23-/m1/s1	C23H31NO7	WFTLFOBGVIIQCZ-JEFMMDONSA-N	7R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-octanoic acid	C[C@H](CCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12	(7R)-7-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}octanoic acid	433.49470		chebi:79024	chebi:25384		cas	1355682-96-0;	;smid	icas%2314%0D;	;pmid	22239548;	;formula	C23H31NO7;	;reaxys	22233448
chebi:593538		chebi:44802	chebi:572327		N,N'-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide		N,N'-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide	C18H16N6O2	348.35860	O=C(NCc1cccnc1)c1cc(ncn1)C(=O)NCc1cccnc1	NHPBWKYFMTXWAA-UHFFFAOYSA-N	InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)		chebi:48438		formula	C18H16N6O2	348.35860
chebi:100976				N-[(2S,3S)-4-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		XFQUVXMASIHRAZ-AXHZCLLHSA-N	InChI=1S/C25H34N2O7S/c1-17-6-9-21(10-7-17)35(30,31)27(19(3)15-28)13-18(2)24(32-5)14-26(4)25(29)20-8-11-22-23(12-20)34-16-33-22/h6-12,18-19,24,28H,13-16H2,1-5H3/t18-,19-,24+/m0/s1	506.614	C25H34N2O7S	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H](C)[C@@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC)[C@@H](C)CO		chebi:35358		lincs	LSM-12349;	;formula	C25H34N2O7S
chebi:114379				(4-anilino-1,1-dioxo-2H-1$l^\{6\},2-benzothiazin-3-yl)-phenylmethanone		SKIUFFVGBXNDNP-UHFFFAOYSA-N	InChI=1S/C21H16N2O3S/c24-21(15-9-3-1-4-10-15)20-19(22-16-11-5-2-6-12-16)17-13-7-8-14-18(17)27(25,26)23-20/h1-14,22-23H	C21H16N2O3S	C1=CC=C(C=C1)C(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2)NC4=CC=CC=C4	376.430				lincs	LSM-25839;	;formula	C21H16N2O3S
chebi:109704				3-(1-methyl-2-benzimidazolyl)-1-phenyl-2-pyrrolo[3,2-b]quinoxalinamine		CN1C2=CC=CC=C2N=C1C3=C(N(C4=NC5=CC=CC=C5N=C34)C6=CC=CC=C6)N	InChI=1S/C24H18N6/c1-29-19-14-8-7-13-18(19)28-23(29)20-21-24(27-17-12-6-5-11-16(17)26-21)30(22(20)25)15-9-3-2-4-10-15/h2-14H,25H2,1H3	390.441	C24H18N6	YRNYPXPYNHRXHD-UHFFFAOYSA-N				lincs	LSM-21132;	;formula	C24H18N6
chebi:74519				(19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA		(19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-coenzyme A	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C34:4(omega-6)-CoA	RUPACIGRXCXRPD-HCKQOBBTSA-N	InChI=1S/C55H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h8-9,11-12,14-15,17-18,42-44,48-50,54,65-66H,4-7,10,13,16,19-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/b9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1	C55H94N7O17P3S	1250.35800	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(19Z,22Z,25Z,28Z)-tetratriaconta-19,22,25,28-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}		chebi:61910	chebi:51006		formula	C55H94N7O17P3S
chebi:127592				(1R,5S)-7-[4-(2-methylphenyl)phenyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.1.1]heptane		C24H25N3	CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4CC5=CC=CC=N5	InChI=1S/C24H25N3/c1-17-6-2-3-8-21(17)18-9-11-19(12-10-18)24-22-14-25-15-23(24)27(22)16-20-7-4-5-13-26-20/h2-13,22-25H,14-16H2,1H3/t22-,23+,24?	355.476	WIZCESSPHIMACD-VSGJHWFKSA-N				lincs	LSM-39149;	;formula	C24H25N3
chebi:87118				erythrosin(2-)		835.89350	InChI=1S/C20H10I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,9,18,25H,(H,27,28)/p-2	2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-8a,10a-dihydro-3H-xanthen-9-yl)benzoate	WTOSNONTQZJEBC-UHFFFAOYSA-L	C20H8I4O5	[O-]C(=O)c1ccccc1C1=C2C=C(I)C(=O)C(I)=C2OC2C1C=C(I)C([O-])=C2I		chebi:22718		formula	C20H8I4O5
chebi:28554		chebi:22452	chebi:10281		ajugose		OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](OC[C@H]5O[C@H](O[C@]6(CO)O[C@H](CO)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	alpha-Galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-glucosyl-(1-2)-beta-fructose	990.85890	NCIHJQNXRKJRMJ-HKJJPIHFSA-N	C36H62O31	Ajugose	InChI=1S/C36H62O31/c37-1-8-14(40)20(46)25(51)31(61-8)57-3-10-15(41)21(47)26(52)32(62-10)58-4-11-16(42)22(48)27(53)33(63-11)59-5-12-17(43)23(49)28(54)34(64-12)60-6-13-18(44)24(50)29(55)35(65-13)67-36(7-39)30(56)19(45)9(2-38)66-36/h8-35,37-56H,1-7H2/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+/m1/s1	beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside	beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf				cas	512-72-1;	;kegg	C08238;	;formula	C36H62O31;	;metacyc	CPD-8066;	;reaxys	78323;	;knapsack	C00001133;	;pmid	16716272	7445755	15998152
chebi:50397				2-naphthyloxyacetic acid		2-naphthoxyacetic acid	OC(=O)COc1ccc2ccccc2c1	(naphthalen-2-yloxy)acetic acid	(2-naphthalenyloxy)acetic acid	202.20600	beta-naphthyloxyacetic acid	RZCJYMOBWVJQGV-UHFFFAOYSA-N	InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)	(beta-naphthalenyloxy)acetic acid	O-(2-naphthyl)glycolic acid	C12H10O3	(2-naphthyloxy)acetic acid	beta-naphthoxyacetic acid	NOXA	2-NOXA		chebi:50396		cas	120-23-0;	;beilstein	1074148;	;kegg	C18750;	;formula	C12H10O3
chebi:15737		chebi:21692	chebi:7259	chebi:12498		N-carbamoylsarcosine		SREKYKXYSQMOIB-UHFFFAOYSA-N	CN(CC(O)=O)C(N)=O	InChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)	C4H8N2O3	[carbamoyl(methyl)amino]acetic acid	132.11800	N-Carbamoylsarcosine				pdbechem	CMS;	;kegg	C01043;	;formula	C4H8N2O3
chebi:102942				2-[(3S,6aS,8S,10aS)-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-methylacetamide		417.327	C19H26Cl2N2O4	CNC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2CC3=CC(=C(C=C3)Cl)Cl)O	InChI=1S/C19H26Cl2N2O4/c1-22-19(25)7-14-3-5-17-18(27-14)11-26-10-13(24)9-23(17)8-12-2-4-15(20)16(21)6-12/h2,4,6,13-14,17-18,24H,3,5,7-11H2,1H3,(H,22,25)/t13-,14-,17-,18+/m0/s1	ZCDZHCWZNJFIKB-DFEHZGFQSA-N		chebi:23697		lincs	LSM-14288;	;formula	C19H26Cl2N2O4
chebi:69181				trigochinin E		[H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(C)=O)[C@@H](C)C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(=O)c1ccccc1)[C@](OC(C)=O)([C@@H]2OC(C)=O)C(C)=C)[C@@H]3OC(=O)c1ccccc1	C42H48O14	PBZPORJXTWDATQ-CXQXIBKHSA-N	InChI=1S/C42H48O14/c1-21(2)41(55-27(8)46)33(53-36(47)28-16-12-10-13-17-28)23(4)40(49)30-20-22(3)32(50-24(5)43)42(30)38(54-37(48)29-18-14-11-15-19-29)39(9,56-42)34(51-25(6)44)31(40)35(41)52-26(7)45/h10-19,22-23,30-35,38,49H,1,20H2,2-9H3/t22-,23+,30-,31-,32-,33-,34-,35+,38+,39+,40-,41-,42+/m0/s1	776.82210				pmid	22122667;	;formula	C42H48O14
chebi:126657				N-[[(2R,3S)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		505.629	InChI=1S/C25H35N3O6S/c1-17-14-28(18(2)16-29)25(30)21-8-7-9-22(26(3)4)24(21)34-23(17)15-27(5)35(31,32)20-12-10-19(33-6)11-13-20/h7-13,17-18,23,29H,14-16H2,1-6H3/t17-,18-,23-/m0/s1	C25H35N3O6S	OMQHFJKBCUHLTI-BSRJHKFKSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO		chebi:35358		lincs	LSM-38220;	;formula	C25H35N3O6S
chebi:66108				jaspamide E		725.66900	(4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-10-(hydroxymethyl)-4-(4-hydroxyphenyl)-8,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone	InChI=1S/C36H45BrN4O7/c1-20-14-21(2)16-23(4)48-32(44)18-29(24-10-12-25(43)13-11-24)39-35(46)31(17-27-26-8-6-7-9-28(26)38-33(27)37)41(5)36(47)30(19-42)40-34(45)22(3)15-20/h6-14,21-23,29-31,38,42-43H,15-19H2,1-5H3,(H,39,46)(H,40,45)/b20-14+/t21-,22-,23-,29+,30-,31+/m0/s1	C[C@H]1C[C@@H](C)\\C=C(C)\\C[C@H](C)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1	DHQOFPFBUAFCRJ-GFUVCHAISA-N	C36H45BrN4O7		chebi:35213		reaxys	11016306;	;formula	C36H45BrN4O7
chebi:112879				2-[2-(2-furanylmethylidene)hydrazinyl]-5-[(2-nitrophenyl)methyl]-4-thiazolone		C1=CC=C(C(=C1)CC2C(=O)N=C(S2)NN=CC3=CC=CO3)[N+](=O)[O-]	C15H12N4O4S	InChI=1S/C15H12N4O4S/c20-14-13(8-10-4-1-2-6-12(10)19(21)22)24-15(17-14)18-16-9-11-5-3-7-23-11/h1-7,9,13H,8H2,(H,17,18,20)	344.347	CNUNJKAIWILZCZ-UHFFFAOYSA-N				lincs	LSM-24289;	;formula	C15H12N4O4S
chebi:100832				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C28H34F3N3O6/c1-17-13-34(10-9-28(29,30)31)18(2)15-38-23-12-20(6-7-21(23)27(36)33(3)14-25(17)37-4)32-26(35)19-5-8-22-24(11-19)40-16-39-22/h5-8,11-12,17-18,25H,9-10,13-16H2,1-4H3,(H,32,35)/t17-,18+,25+/m1/s1	RXVPCSLMNQSOJP-UZEJHQAJSA-N	565.582	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	C28H34F3N3O6		chebi:24995		lincs	LSM-12206;	;formula	C28H34F3N3O6
chebi:29592				Gibberellin A29-catabolite		CFYSKMXAQIWPNE-SBECISRQSA-N	C19H22O6	346.375	InChI=1S/C19H22O6/c1-9-6-18-8-19(9,25)4-3-12(18)11-5-10(20)7-17(2,16(23)24)13(11)14(18)15(21)22/h5,12-14,25H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/t12-,13+,14+,17+,18-,19-/m0/s1	C[C@]1(CC(=O)C=C2[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C(O)=O)C(O)=O	Gibberellin A29-catabolite		chebi:20858		cas	76040-29-4;	;kegg	C11855;	;formula	C19H22O6
chebi:98893				2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=C(C=CC(=C4)F)F	489.513	InChI=1S/C25H29F2N3O5/c1-30(2)12-24(33)29-16-4-6-21-18(8-16)19-9-17(34-22(13-31)25(19)35-21)10-23(32)28-11-14-7-15(26)3-5-20(14)27/h3-8,17,19,22,25,31H,9-13H2,1-2H3,(H,28,32)(H,29,33)/t17-,19-,22-,25+/m1/s1	C25H29F2N3O5	PTZKUMYBXIPSAJ-NUEVYEGOSA-N		chebi:22475		lincs	LSM-10272;	;formula	C25H29F2N3O5
chebi:121224				1-ethyl-2-[4-(4-methoxyphenyl)sulfonyl-1-piperazinyl]benzimidazole		LYVCFZODSMSCFI-UHFFFAOYSA-N	InChI=1S/C20H24N4O3S/c1-3-24-19-7-5-4-6-18(19)21-20(24)22-12-14-23(15-13-22)28(25,26)17-10-8-16(27-2)9-11-17/h4-11H,3,12-15H2,1-2H3	CCN1C2=CC=CC=C2N=C1N3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)OC	400.496	C20H24N4O3S				lincs	LSM-32667;	;formula	C20H24N4O3S
chebi:118460				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-3-methoxybenzenesulfonamide		502.585	COC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCN3C=C(N=N3)C4=CC=CC=C4OC	MKOAEKBYEUHALQ-JKHABCDFSA-N	InChI=1S/C24H30N4O6S/c1-32-18-6-5-7-19(14-18)35(30,31)26-21-11-10-17(34-24(21)16-29)12-13-28-15-22(25-27-28)20-8-3-4-9-23(20)33-2/h3-9,14-15,17,21,24,26,29H,10-13,16H2,1-2H3/t17-,21-,24+/m1/s1	C24H30N4O6S				lincs	LSM-29909;	;formula	C24H30N4O6S
chebi:59722				thioenol		thioenols	alkenethiols		chebi:29256		
chebi:28705		chebi:7486	chebi:25489		narirutin		Narirutin	Isonaringin	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	580.53458	C27H32O14	Naringenin 7-O-rutinoside	(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	HXTFHSYLYXVTHC-AJHDJQPGSA-N	Isonaringenin	InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1		chebi:38749		cas	14259-46-2;	;kegg	C09793;	;hmdb	HMDB33740;	;formula	C27H32O14;	;lipid_maps_instance	LMPK12140236;	;beilstein	1361182;	;reaxys	1361182;	;pmid	22813871	22903244	23301602	20100535;	;knapsack	C00000984;	;metacyc	CPD-7059
chebi:60232				Ac-Asp-N(6)-\{(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl\}-KATIGFEVQEE		C71H99F3N14O25	1605.61980	FEHVIAJYNXRQEG-OVJSTIKASA-N	InChI=1S/C71H99F3N14O25/c1-8-36(4)58(87-69(111)59(38(6)89)88-60(102)37(5)78-61(103)43(81-66(108)49(33-56(100)101)79-39(7)90)20-14-15-31-76-51(92)27-21-41-18-12-13-19-42(41)71(72,73)74)67(109)77-34-52(93)80-48(32-40-16-10-9-11-17-40)65(107)83-46(24-29-54(96)97)64(106)86-57(35(2)3)68(110)84-44(22-26-50(75)91)62(104)82-45(23-28-53(94)95)63(105)85-47(70(112)113)25-30-55(98)99/h9-13,16-19,21,27,35-38,43-49,57-59,89H,8,14-15,20,22-26,28-34H2,1-7H3,(H2,75,91)(H,76,92)(H,77,109)(H,78,103)(H,79,90)(H,80,93)(H,81,108)(H,82,104)(H,83,107)(H,84,110)(H,85,105)(H,86,106)(H,87,111)(H,88,102)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,112,113)/b27-21+/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\\C=C\\c1ccccc1C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	N-acetyl-L-alpha-aspartyl-N(6)-{(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl}-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid	Ac-Asp-N(6)-{(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	Compound III/12	III/12		chebi:15841	chebi:46895		pmid	11509645;	;formula	C71H99F3N14O25
chebi:128925				[(8S,9R,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C26H39N3O2	InChI=1S/C26H39N3O2/c1-27(2)13-5-6-21-7-9-23(10-8-21)26-24-19-28(18-22-11-16-31-17-12-22)14-3-4-15-29(24)25(26)20-30/h7-10,22,24-26,30H,3-4,11-20H2,1-2H3/t24-,25+,26-/m1/s1	FFADYTJPCMLSOJ-UODIDJSMSA-N	425.608	CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CCOCC4				lincs	LSM-40477;	;formula	C26H39N3O2
chebi:105503				1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(4-chlorophenyl)urea		C13H15ClN4OS	QMLMRVCBHRTPFT-UHFFFAOYSA-N	310.804	CC(C)(C)C1=NN=C(S1)NC(=O)NC2=CC=C(C=C2)Cl	InChI=1S/C13H15ClN4OS/c1-13(2,3)10-17-18-12(20-10)16-11(19)15-9-6-4-8(14)5-7-9/h4-7H,1-3H3,(H2,15,16,18,19)				lincs	LSM-16866;	;formula	C13H15ClN4OS
chebi:74632				pyranochromane		pyranochromanes		chebi:37407		formula	
chebi:106537				N-[(4R,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		474.594	JUIHLWHRNYURSY-JKSBSHDWSA-N	C25H38N4O5	InChI=1S/C25H38N4O5/c1-16-12-29(23(30)14-27(3)4)17(2)15-34-21-10-9-19(26-24(31)18-7-8-18)11-20(21)25(32)28(5)13-22(16)33-6/h9-11,16-18,22H,7-8,12-15H2,1-6H3,(H,26,31)/t16-,17+,22-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C		chebi:24995		lincs	LSM-17895;	;formula	C25H38N4O5
chebi:104411				2-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H34N4O6/c1-17-13-30(26(33)21-8-6-7-11-27-21)18(2)15-36-22-12-19(28-24(31)16-34-4)9-10-20(22)25(32)29(3)14-23(17)35-5/h6-12,17-18,23H,13-16H2,1-5H3,(H,28,31)/t17-,18+,23+/m1/s1	UPGINRWREGYSMW-STSQHVNTSA-N	C26H34N4O6	498.572	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=N3		chebi:24995		lincs	LSM-15775;	;formula	C26H34N4O6
chebi:65959				geumonoid		C30H46O5	(1R,4aR,8aS)-6-{[(1R,2S,4aR,6R,7R,8aR)-2-acetyl-6,7-dihydroxy-1,5,5,8a-tetramethyldecahydronaphthalen-2-yl]methyl}-1,4a-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid	JYKBQWDGVKFSAL-FAPPRUROSA-N	InChI=1S/C30H46O5/c1-18-29(7)17-21(32)24(33)26(3,4)22(29)11-14-30(18,19(2)31)16-20-9-10-23-27(5,15-20)12-8-13-28(23,6)25(34)35/h9-10,15,18,21-24,32-33H,8,11-14,16-17H2,1-7H3,(H,34,35)/t18-,21-,22+,23+,24+,27-,28-,29-,30+/m1/s1	[H][C@@]12CC[C@](CC3=C[C@@]4(C)CCC[C@@](C)(C(O)=O)[C@@]4([H])C=C3)([C@H](C)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)=O	486.68320		chebi:51867	chebi:35681	chebi:25384		pmid	10993241;	;formula	C30H46O5
chebi:80559				Alcophosphamide		BZGFIGVSVQRQBJ-UHFFFAOYSA-N	279.10100	NP(=O)(OCCCO)N(CCCl)CCCl	C7H17Cl2N2O3P	InChI=1S/C7H17Cl2N2O3P/c8-2-4-11(5-3-9)15(10,13)14-7-1-6-12/h12H,1-7H2,(H2,10,13)				cas	52336-54-6;	;kegg	C16551;	;formula	C7H17Cl2N2O3P
chebi:88078				trisialotriglycosylceramide(3-)				chebi:79346		formula	
chebi:27794		chebi:6010	chebi:24888		isoferulic acid		C10H10O4	Hesperetic acid	(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid	194.18400	QURCVMIEKCOAJU-HWKANZROSA-N	InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+	3-Hydroxy-4-methoxycinnamic acid	COc1ccc(\\C=C\\C(O)=O)cc1O		chebi:24031		pdbechem	4FE;	;kegg	C10470;	;hmdb	HMDB00955;	;formula	C10H10O4;	;cas	537-73-5;	;drugbank	DB07109;	;reaxys	2212760;	;knapsack	C00002752;	;pmid	21937734	18314290	21941899	22770225
chebi:132502				fatty acid 18:3		C18H30O2	C(=O)(O)*	45.017	FA 18:3	free fatty acid 18:3		chebi:35366		formula	C18H30O2
chebi:99550				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]-2-pyrazinecarboxamide		434.511	C20H26N4O5S	C1C[C@@H]([C@@H](O[C@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=NC=CN=C3	InChI=1S/C20H26N4O5S/c25-13-19-17(24-20(26)18-12-21-10-11-22-18)7-6-16(29-19)8-9-23-30(27,28)14-15-4-2-1-3-5-15/h1-5,10-12,16-17,19,23,25H,6-9,13-14H2,(H,24,26)/t16-,17+,19+/m1/s1	JKKDNXFJBMMQFP-AOIWGVFYSA-N				lincs	LSM-10929;	;formula	C20H26N4O5S
chebi:76207				mavacoxib		4-[5-(4-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide	PHA 739,521	C16H11F4N3O2S	mavacoxib	385.33600	InChI=1S/C16H11F4N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)	PHA-739521	mavacoxibum	NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(F)cc1)C(F)(F)F	TTZNQDOUNXBMJV-UHFFFAOYSA-N		chebi:35358		wikipedia	Mavacoxib;	;kegg	D04863;	;formula	C16H11F4N3O2S;	;cas	170569-88-7;	;patent	WO2006024930	US2005222240	WO2005025510;	;reaxys	7726438;	;pmid	22215315	20840390	21219337
chebi:97367				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclobutanecarboxamide		C1CC(C1)C(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)CC3=CC=NC=C3	375.463	C20H29N3O4	InChI=1S/C20H29N3O4/c24-13-18-17(23-20(26)15-2-1-3-15)5-4-16(27-18)8-11-22-19(25)12-14-6-9-21-10-7-14/h6-7,9-10,15-18,24H,1-5,8,11-13H2,(H,22,25)(H,23,26)/t16-,17+,18-/m1/s1	CZXCLXHYAUMTPI-FGTMMUONSA-N				lincs	LSM-8746;	;formula	C20H29N3O4
chebi:85662				lixisenatide		AVE 0010	ZP 10	AQVE-10010	Lyxumia	C215H347N61O65S	des-38-proline-exendine-4 (Heloderma suspectum)-(1-39)-peptidylpenta-L-lysyl-L-lysinamide	DesPro38Exendin-4(1-39)-Lys6-NH2	lixisenatide	H-His-Gly-Glu-Gly-Thr-Phe-Thr-Ser-Asp-Leu-Ser-Lys-Gln-Met-Glu-Glu-Glu-Ala-Val-Arg-Leu-Phe-Ile-Glu-Trp-Leu-Lys-Asn-Gly-Gly-Pro-Ser-Ser-Gly-Ala-Pro-Pro-Ser-Lys-Lys-Lys-Lys-Lys-Lys-NH2	4858.49000	ZP10A peptide	H-L-His-Gly-L-Glu-Gly-L-Thr-L-Phe-L-Thr-L-Ser-L-Asp-L-Leu-L-Ser-L-Lys-L-Gln-L-Met-L-Glu-L-Glu-L-Glu-L-Ala-L-Val-L-Arg-L-Leu-L-Phe-L-Ile-L-Glu-L-Trp-L-Leu-L-Lys-L-Asn-Gly-Gly-L-Pro-L-Ser-L-Ser-Gly-L-Ala-L-Pro-L-Pro-L-Ser-L-Lys-L-Lys-L-Lys-L-Lys-L-Lys-L-Lys-NH2	L-histidylglycyl-L-alpha-glutamylglycyl-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-L-alpha-aspartyl-L-leucyl-L-seryl-L-lysyl-L-glutaminyl-L-methionyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alanyl-L-valyl-L-arginyl-L-leucyl-L-phenylalanyl-L-isoleucyl-L-alpha-glutamyl-L-tryptophyl-L-leucyl-L-lysyl-L-asparaginylglycylglycyl-L-prolyl-L-seryl-L-serylglycyl-L-alanyl-L-prolyl-L-prolyl-L-seryl-L-lysyl-L-lysyl-L-lysyl-L-lysyl-L-lysyl-L-lysinamide	Adlyxin	lixisenatidum	AVE0010	H-HGEGTFTSDLSKQMEEEAVRLFIEWLKNGGPSSGAPPSKKKKKK-NH2	lixisenatida	XVVOERDUTLJJHN-IAEQDCLQSA-N	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O	InChI=1S/C215H347N61O65S/c1-16-115(10)173(210(337)256-141(68-74-170(299)300)194(321)261-148(94-122-98-232-126-50-24-23-49-124(122)126)199(326)258-143(89-111(2)3)196(323)247-134(58-32-40-83-223)189(316)262-149(96-160(226)285)180(307)235-100-161(286)233-104-165(290)274-85-42-60-156(274)207(334)267-154(108-280)206(333)265-151(105-277)181(308)237-101-162(287)239-117(12)213(340)276-87-44-62-158(276)214(341)275-86-43-61-157(275)208(335)268-153(107-279)204(331)249-132(56-30-38-81-221)187(314)246-131(55-29-37-80-220)186(313)245-130(54-28-36-79-219)185(312)244-129(53-27-35-78-218)184(311)243-128(52-26-34-77-217)183(310)242-127(176(227)303)51-25-33-76-216)272-201(328)146(92-120-45-19-17-20-46-120)260-197(324)144(90-112(4)5)257-190(317)135(59-41-84-231-215(228)229)255-209(336)172(114(8)9)271-177(304)116(11)240-182(309)138(65-71-167(293)294)251-192(319)139(66-72-168(295)296)252-193(320)140(67-73-169(297)298)253-195(322)142(75-88-342-15)254-191(318)137(63-69-159(225)284)250-188(315)133(57-31-39-82-222)248-203(330)152(106-278)266-198(325)145(91-113(6)7)259-200(327)150(97-171(301)302)263-205(332)155(109-281)269-212(339)175(119(14)283)273-202(329)147(93-121-47-21-18-22-48-121)264-211(338)174(118(13)282)270-164(289)103-236-179(306)136(64-70-166(291)292)241-163(288)102-234-178(305)125(224)95-123-99-230-110-238-123/h17-24,45-50,98-99,110-119,125,127-158,172-175,232,277-283H,16,25-44,51-97,100-109,216-224H2,1-15H3,(H2,225,284)(H2,226,285)(H2,227,303)(H,230,238)(H,233,286)(H,234,305)(H,235,307)(H,236,306)(H,237,308)(H,239,287)(H,240,309)(H,241,288)(H,242,310)(H,243,311)(H,244,312)(H,245,313)(H,246,314)(H,247,323)(H,248,330)(H,249,331)(H,250,315)(H,251,319)(H,252,320)(H,253,322)(H,254,318)(H,255,336)(H,256,337)(H,257,317)(H,258,326)(H,259,327)(H,260,324)(H,261,321)(H,262,316)(H,263,332)(H,264,338)(H,265,333)(H,266,325)(H,267,334)(H,268,335)(H,269,339)(H,270,289)(H,271,304)(H,272,328)(H,273,329)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,301,302)(H4,228,229,231)/t115-,116-,117-,118+,119+,125-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,172-,173-,174-,175-/m0/s1		chebi:15841		wikipedia	Lixisenatide;	;kegg	D09729;	;formula	C215H347N61O65S;	;cas	320367-13-3;	;pmid	24476092	27310712	19629885	23992745	26537183	25802728	24583037	25119443	27311491	26981947	26342556	25887358	24122776	26701217	24683832	25055456	27092017	27319011	27284114	25066229	26630143	26981945	23825925	27222510	25853868	25965710	24641271	24363554	25130920	26787264	26423184	25107586	27252787	24373190	24876548	27267268	23558600	21391833	26770666	25195184	25115916	24086950	25773712	27341040	26594250	25027491	23537041	25012990	26981946;	;reaxys	23952540
chebi:124418				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	InChI=1S/C29H38N4O6/c1-18-15-33(19(2)17-34)27(35)14-21-13-23(30-28(36)20-5-6-20)9-12-25(21)39-26(18)16-32(3)29(37)31-22-7-10-24(38-4)11-8-22/h7-13,18-20,26,34H,5-6,14-17H2,1-4H3,(H,30,36)(H,31,37)/t18-,19-,26-/m1/s1	C29H38N4O6	MBBKRZVZTMIJAL-LJKQEARRSA-N	538.636				lincs	LSM-35860;	;formula	C29H38N4O6
chebi:91899				LSM-1835		430.535	C25H34O6	VOVIALXJUBGFJZ-UHFFFAOYSA-N	InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C				lincs	LSM-1835;	;formula	C25H34O6
chebi:77457				1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium		CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C	289.43510	C18H29N2O	InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/p+1	LEBVLXFERQHONN-UHFFFAOYSA-O	1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium				formula	C18H29N2O
chebi:125714				3-[4-[(6R,7R,8S)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]-N,N-dimethylbenzamide		461.554	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5CCC5	InChI=1S/C27H31N3O4/c1-28(2)26(33)21-8-4-7-20(13-21)17-9-11-18(12-10-17)25-22-14-29(27(34)19-5-3-6-19)15-24(32)30(22)23(25)16-31/h4,7-13,19,22-23,25,31H,3,5-6,14-16H2,1-2H3/t22-,23+,25+/m0/s1	NXDZZIAGJJMBGZ-JBRSBNLGSA-N	C27H31N3O4				lincs	LSM-37283;	;formula	C27H31N3O4
chebi:29807		chebi:14367	chebi:24419		glycyrrhizinate(3-)		(3beta,20beta)-20-Carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucuronosyl-beta-D-glucosiduronic acid	[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)C([O-])=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O	Glycyrrhizinate	Glycyrrhizic acid	InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/p-3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1	C42H59O16	Glycyrrhizin	LPLVUJXQOOQHMX-QWBHMCJMSA-K	glycyrrhizin	819.90826		chebi:27092		kegg	D00157	C02284;	;knapsack	C00003522;	;formula	C42H59O16;	;metacyc	GLYCYRRHIZINATE
chebi:83610				valifenalate		valifenalate	InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)/t15?,17-/m0/s1	DBXFMOWZRXXBRN-LWKPJOBUSA-N	398.88100	COC(=O)CC(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1	methyl N-[(1-methylethoxy)carbonyl]-L-valyl-3-(4-chlorophenyl)-beta-alaninate	methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)-L-valyl]amino}propanoate	methyl N-(isopropoxycarbonyl)-L-valyl-3-(4-chlorophenyl)-beta-alaninate	methyl N-(isopropoxycarbonyl)-L-valyl-3-(p-chlorophenyl)-beta-alaninate	C19H27ClN2O5				cas	283159-90-0;	;pesticides	valifenalate;	;reaxys	11327531;	;formula	C19H27ClN2O5
chebi:77312				alpha-NADPH		C21H30N7O17P3	NC(=O)C1=CN(C=CC1)[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	745.42090	ACFIXJIJDZMPPO-OPDHFMQKSA-N	InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1		chebi:37007		metacyc	CPD-16005;	;formula	C21H30N7O17P3;	;pmid	8525790	3944085	9211313
chebi:104872		chebi:32104		rolipram		COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1	4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one	275.34280	InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)	HJORMJIFDVBMOB-UHFFFAOYSA-N	rolipramum	ZK 62711	C16H21NO3	4-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-pyrrolidinone	rolipram		chebi:74223		wikipedia	Rolipram;	;cas	61413-54-5;	;lincs	LSM-1471;	;kegg	D01783;	;formula	C16H21NO3	275.34280;	;drugbank	DB01954;	;beilstein	1588548;	;patent	US4193926	WO2011143607	US6337325;	;pmid	16190900	12003795	16129118	16253125	11239354	18437099	17489366	15744818	11408555	18424161	17081698	18554698	17097801	18347080	11739553	16010295	15114341	17390056	18311187	15646801	16962789	15374348	16250839	11978843	12447004	12191588	11959789	16442096	15790951	11737051	12065724	16968783	16455619	15277469	16242629	16254133	19554392	16022866	16077397	11163637	15986861	11992650	15839805	19569465	11555183	12508846;	;reaxys	1588548
chebi:112557				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		509.621	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)[C@H](C)CO	InChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)9-6-10-28-19(12-24-25-28)16-34-22(17)14-26(3)35(31,32)21-8-5-7-20(11-21)33-4/h5,7-8,11-12,17-18,22,29H,6,9-10,13-16H2,1-4H3/t17-,18+,22-/m0/s1	C23H35N5O6S	IZYFSJYDPLTURU-SVMVAKDDSA-N		chebi:24995		lincs	LSM-23967;	;formula	C23H35N5O6S
chebi:113046				2-[[3-(2-furanyl)-1-oxoprop-2-enyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid		C14H13NO4S	CC1=C(SC(=C1C(=O)O)NC(=O)C=CC2=CC=CO2)C	InChI=1S/C14H13NO4S/c1-8-9(2)20-13(12(8)14(17)18)15-11(16)6-5-10-4-3-7-19-10/h3-7H,1-2H3,(H,15,16)(H,17,18)	DADCHQVUJPVOMW-UHFFFAOYSA-N	291.324		chebi:48436		lincs	LSM-24456;	;formula	C14H13NO4S
chebi:98010				N-[(2R,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		C23H33ClN2O4S	InChI=1S/C23H33ClN2O4S/c1-18(14-26(19(2)17-27)15-20-10-8-9-13-22(20)24)23(30-4)16-25(3)31(28,29)21-11-6-5-7-12-21/h5-13,18-19,23,27H,14-17H2,1-4H3/t18-,19-,23+/m1/s1	C[C@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@H](CN(C)S(=O)(=O)C2=CC=CC=C2)OC	BNYRIOADMGPGIR-PWHSHALESA-N	469.039		chebi:35358		lincs	LSM-9389;	;formula	C23H33ClN2O4S
chebi:99972				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C28H29N3O5	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	487.548	InChI=1S/C28H29N3O5/c1-17(18-6-3-2-4-7-18)30-26(33)14-21-13-23-22-12-20(31-28(34)19-8-5-11-29-15-19)9-10-24(22)36-27(23)25(16-32)35-21/h2-12,15,17,21,23,25,27,32H,13-14,16H2,1H3,(H,30,33)(H,31,34)/t17-,21+,23-,25+,27+/m1/s1	SNGIXDWGPLKZOT-DPQCAWRDSA-N				lincs	LSM-11351;	;formula	C28H29N3O5
chebi:118454				N-cyclobutyl-2-[(2S,5S,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide		C1CC(C1)NC(=O)C[C@@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	InChI=1S/C18H25FN2O5S/c19-12-4-7-15(8-5-12)27(24,25)21-16-9-6-14(26-17(16)11-22)10-18(23)20-13-2-1-3-13/h4-5,7-8,13-14,16-17,21-22H,1-3,6,9-11H2,(H,20,23)/t14-,16-,17-/m0/s1	NFGCCTFMVYXSBN-XIRDDKMYSA-N	400.467	C18H25FN2O5S				lincs	LSM-29903;	;formula	C18H25FN2O5S
chebi:119011				N-[3-(dimethylamino)propyl]-2-[(2S,5R,6R)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetamide		411.497	BTLHSRCDNJLGMU-XHSDSOJGSA-N	InChI=1S/C19H33N5O5/c1-12-18(13(2)29-23-12)22-19(27)21-15-7-6-14(28-16(15)11-25)10-17(26)20-8-5-9-24(3)4/h14-16,25H,5-11H2,1-4H3,(H,20,26)(H2,21,22,27)/t14-,15+,16-/m0/s1	C19H33N5O5	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)NCCCN(C)C				lincs	LSM-30460;	;formula	C19H33N5O5
chebi:16989		chebi:1464	chebi:11759	chebi:19971		2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid		3-Carboxy-2,5-dihydro-5-oxofuran-2-acetate	OC(=O)CC1OC(=O)C=C1C(O)=O	C7H6O6	QPUXSMUBBURPLF-UHFFFAOYSA-N	3-carboxy-2,5-dihydro-5-oxofuran-2-acetic acid	4-Carboxy-2,5-dihydro-2-oxofuran-5-acetate	2-(carboxymethyl)-5-oxo-2,5-dihydrofuran-3-carboxylic acid	InChI=1S/C7H6O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1,4H,2H2,(H,8,9)(H,11,12)	4-carboxy-2,5-dihydro-2-oxofuran-5-acetate	186.11894		chebi:36055	chebi:23730		kegg	C04553;	;formula	C7H6O6
chebi:120597				N-[(1,3-dimethyl-4-pyrazolyl)methyl]-5-(2-furanyl)-N-methyl-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinecarboxamide		418.373	FRSIPLAECDZWSH-UHFFFAOYSA-N	CC1=NN(C=C1CN(C)C(=O)C2=NN3C(=CC(=NC3=C2)C4=CC=CO4)C(F)(F)F)C	InChI=1S/C19H17F3N6O2/c1-11-12(10-27(3)24-11)9-26(2)18(29)14-8-17-23-13(15-5-4-6-30-15)7-16(19(20,21)22)28(17)25-14/h4-8,10H,9H2,1-3H3	C19H17F3N6O2				lincs	LSM-32040;	;formula	C19H17F3N6O2
chebi:48955				5-O-phosphono-beta-D-ribofuranosyl diphosphate		C5H13O14P3	InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5+/m1/s1	5-O-phosphono-beta-D-ribofuranose 1-(trihydrogen diphosphate)	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O	PQGCEDQWHSBAJP-AIHAYLRMSA-N	390.06960		chebi:48956		beilstein	6879552;	;reaxys	6879552;	;formula	C5H13O14P3
chebi:91952				3-(2-methoxyphenoxy)propane-1,2-diol		198.216	COC1=CC=CC=C1OCC(CO)O	InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3	C10H14O4	HSRJKNPTNIJEKV-UHFFFAOYSA-N		chebi:51683		lincs	LSM-1896;	;formula	C10H14O4
chebi:74104				3-[(2-hydroxyethyl)disulfanyl]-L-alanine		cysteinemercaptoethanol disulfide	YPUBRSXDQSFQBA-BYPYZUCNSA-N	S-(2-Hydroxyethylmercapto)-L-cysteine	N[C@@H](CSSCCO)C(O)=O	197.27600	3-[(2-hydroxyethyl)disulfanyl]-L-alanine	C5H11NO3S2	InChI=1S/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1		chebi:47910		cas	38254-63-6;	;reaxys	1707531;	;formula	C5H11NO3S2
chebi:52613				N,N',N''-tris(4-pyridylmethyl)benzene-1,3,5-tricarboxamide		C27H24N6O3	O=C(NCc1ccncc1)c1cc(cc(c1)C(=O)NCc1ccncc1)C(=O)NCc1ccncc1	InChI=1S/C27H24N6O3/c34-25(31-16-19-1-7-28-8-2-19)22-13-23(26(35)32-17-20-3-9-29-10-4-20)15-24(14-22)27(36)33-18-21-5-11-30-12-6-21/h1-15H,16-18H2,(H,31,34)(H,32,35)(H,33,36)	N,N',N''-tris(4-pyridinylmethyl)-1,3,5-benzenetricarboxamide	480.51790	N,N',N''-tris(pyridin-4-ylmethyl)benzene-1,3,5-tricarboxamide	SICFTTRJRGHNEV-UHFFFAOYSA-N		chebi:50666		beilstein	7556188;	;gmelin	2475504;	;formula	C27H24N6O3
chebi:19304		chebi:31072		2,3-bis(4-hydroxyphenyl)-1,2-propanediol		ABSPGUJLBOZTPT-UHFFFAOYSA-N	2,3-Bis(4-hydroxyphenyl)-1,2-propanediol	260.286	C15H16O4	OCC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1	2,3-bis(4-hydroxyphenyl)-1,2-propanediol	InChI=1S/C15H16O4/c16-10-15(19,12-3-7-14(18)8-4-12)9-11-1-5-13(17)6-2-11/h1-8,16-19H,9-10H2				cas	139755-03-6;	;um-bbd_compid	c0790;	;kegg	C13634;	;formula	C15H16O4
chebi:92700				acetic acid [4-[(4-acetyloxyphenyl)-(2-pyridinyl)methyl]phenyl] ester		CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3	KHOITXIGCFIULA-UHFFFAOYSA-N	InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3	C22H19NO4	361.391				lincs	LSM-2883;	;formula	C22H19NO4
chebi:113794				4-(dimethylamino)-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		InChI=1S/C30H41F3N4O4/c1-20-16-37(21(2)19-38)29(40)25-15-24(34-28(39)7-6-14-35(3)4)12-13-26(25)41-27(20)18-36(5)17-22-8-10-23(11-9-22)30(31,32)33/h8-13,15,20-21,27,38H,6-7,14,16-19H2,1-5H3,(H,34,39)/t20-,21-,27-/m0/s1	DDFOXWCTSAMXEO-IZVMNLJQSA-N	C30H41F3N4O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	578.667				lincs	LSM-25226;	;formula	C30H41F3N4O4
chebi:113560				5,6,7-trimethoxy-3-(3,4,5-trimethoxyphenyl)-1-benzopyran-4-one		C21H22O8	NCEXCGUAXVAJMI-UHFFFAOYSA-N	402.395	InChI=1S/C21H22O8/c1-23-14-7-11(8-15(24-2)19(14)26-4)12-10-29-13-9-16(25-3)20(27-5)21(28-6)17(13)18(12)22/h7-10H,1-6H3	COC1=CC(=CC(=C1OC)OC)C2=COC3=CC(=C(C(=C3C2=O)OC)OC)OC		chebi:38756		lincs	LSM-24989;	;formula	C21H22O8
chebi:85450				O-hydroxytetradecenoyl-L-carnitine		O-hydroxytetradecenoyl-L-carnitines	C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O	C21H39NO45	385.53806	O-hydroxytetradecenoyl-(R)-carnitines	O-hydroxytetradecenoyl-(R)-carnitine		chebi:75659		formula	C21H39NO45
chebi:65223				1,2-dioctanoyl-sn-glycero-3-phosphoserine(1-)		(2S,8R)-2-azaniumyl-8-(octanoyloxy)-5-oxido-11-oxo-4,6,10-trioxa-5-phosphaoctadecan-1-oate 5-oxide	InChI=1S/C22H42NO10P/c1-3-5-7-9-11-13-20(24)30-15-18(33-21(25)14-12-10-8-6-4-2)16-31-34(28,29)32-17-19(23)22(26)27/h18-19H,3-17,23H2,1-2H3,(H,26,27)(H,28,29)/p-1/t18-,19+/m1/s1	1,2-dioctanoyl-sn-glycero-3-phospho-L-serine(1-)	PS(8:0/8:0)	C22H41NO10P	CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC	TWOCGGYLNFTSJO-MOPGFXCFSA-M	510.53540		chebi:57262		formula	C22H41NO10P
chebi:46628				muonium protium		*[1H]	(1)HMu	HMu	muonium protium	1.00783		chebi:46627		formula	HMu
chebi:78918				dotriacontatetraenoic acid		dotriacontatetraenoic acids		chebi:26208	chebi:59202	chebi:27283		formula	
chebi:57716				O-acetyl-L-homoserine zwitterion		FCXZBWSIAGGPCB-YFKPBYRVSA-N	C6H11NO4	InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1	(2S)-4-acetoxy-2-ammoniobutanoate	CC(=O)OCC[C@H]([NH3+])C([O-])=O	161.15580	O-acetyl-L-homoserine	(2S)-4-acetoxy-2-azaniumylbutanoate				formula	C6H11NO4
chebi:7445				Nafarelin		RWHUEXWOYVBUCI-UHFFFAOYSA-N	C66H83N17O13	Nafarelin	1322.474	CC(C)CC(NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NCC(N)=O	InChI=1S/C66H83N17O13/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71)		chebi:15841		cas	76932-56-4;	;kegg	C07613	D08241;	;formula	C66H83N17O13
chebi:96594				(2S)-4-[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-3-butyn-2-ol		562.722	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@H](C)O)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	C32H38N2O5S	AXBJPSYRCLUHNL-HSFWNXDSSA-N	InChI=1S/C32H38N2O5S/c1-23-19-34(24(2)22-35)40(37,38)32-17-14-26(11-10-25(3)36)18-30(32)39-31(23)21-33(4)20-27-12-15-29(16-13-27)28-8-6-5-7-9-28/h5-9,12-18,23-25,31,35-36H,19-22H2,1-4H3/t23-,24+,25+,31+/m1/s1				lincs	LSM-7973;	;formula	C32H38N2O5S
chebi:100769				LSM-12143		C29H33FN2O5S	InChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)27-14-7-6-13-26(27)25-12-5-4-9-22(25)19-37-28(20)17-31(3)38(35,36)24-11-8-10-23(30)15-24/h4-15,20-21,28,33H,16-19H2,1-3H3/t20-,21+,28+/m1/s1	540.648	APRVPIVHITUHLQ-GGJMMHKRSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)F)[C@@H](C)CO		chebi:35358		lincs	LSM-12143;	;formula	C29H33FN2O5S
chebi:49				(+)-Tetrandrine		C38H42N2O6	COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34	(+)-Tetrandrine	622.751	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1	Tetrandrine	WVTKBKWTSCPRNU-KYJUHHDHSA-N				cas	518-34-3;	;lincs	LSM-6539;	;kegg	C09654;	;knapsack	C00001919	C00025278;	;formula	C38H42N2O6
chebi:89591				PC(18:2(9Z,12Z)/P-16:0)		PC(34:2)	Phosphatidylcholine(34:2)	C(C(COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)O/C=C\\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	742.062	InChI=1S/C42H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)48-39-41(40-50-51(45,46)49-38-36-43(3,4)5)47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,34,37,41H,6-13,15,17-19,21,23-33,35-36,38-40H2,1-5H3/b16-14-,22-20-,37-34-	[2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	Phosphatidylcholine(18:2n6/16:0)	Lecithin	PC(18:2/16:0)	Phosphatidylcholine(18:2/16:0)	PC(18:2w6/16:0)	GPCho(18:2/16:0)	C42H80NO7P	Phosphatidylcholine(18:2w6/16:0)	PC(18:2n6/16:0)	GPCho(18:2n6/16:0)	GPCho(34:2)	CQSFBGMPNOVJCB-QIDPJIOXSA-N	GPCho(18:2w6/16:0)	1-Linoleoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine	PC aa C34:2		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08159;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H80NO7P;	;pmid	24023812
chebi:38727				(S)-aurothiomalic acid		XJHSMFDIQHVMCY-DKWTVANSSA-M	346.11265	OC(=O)C[C@H](S[Au])C(O)=O	gold(1+) (1S)-1,2-dicarboxyethanethiolate	InChI=1S/C4H6O4S.Au/c5-3(6)1-2(9)4(7)8;/h2,9H,1H2,(H,5,6)(H,7,8);/q;+1/p-1/t2-;/m0./s1	C4H5AuO4S	(S)-(1,2-DICARBOXYETHYLTHIO)GOLD	(1S)-1,2-dicarboxyethylsulfanylgold		chebi:38722		pdbechem	MYQ;	;formula	C4H5AuO4S
chebi:95624				N-[[(4S,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide		MNWVVWQDNRNIMM-RLSLOFABSA-N	C26H34FN3O6S2	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)[C@@H](C)CO	InChI=1S/C26H34FN3O6S2/c1-19-16-30(20(2)18-31)38(34,35)26-12-11-21(8-7-13-28(3)4)14-24(26)36-25(19)17-29(5)37(32,33)23-10-6-9-22(27)15-23/h6,9-12,14-15,19-20,25,31H,13,16-18H2,1-5H3/t19-,20-,25-/m0/s1	567.696		chebi:35358		lincs	LSM-7003;	;formula	C26H34FN3O6S2
chebi:43696				N-[2-(\{2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]pyrimidin-4-yl\}amino)ethyl]naphthalene-2-sulfonamide		InChI=1S/C32H38N6O5S/c1-5-25-28(23-12-14-27-26(20-23)38(17-8-18-42-4)30(39)32(2,3)43-27)29(37-31(33)36-25)34-15-16-35-44(40,41)24-13-11-21-9-6-7-10-22(21)19-24/h6-7,9-14,19-20,35H,5,8,15-18H2,1-4H3,(H3,33,34,36,37)	N-[2-({2-AMINO-6-ETHYL-5-[4-(3-METHOXYPROPYL)-2,2-DIMETHYL-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-6-YL]PYRIMIDIN-4-YL}AMINO)ETHYL]NAPHTHALENE-2-SULFONAMIDE	618.74756	[H]N([H])c1nc(N([H])C([H])([H])C([H])([H])N([H])S(=O)(=O)c2c([H])c([H])c3c([H])c([H])c([H])c([H])c3c2[H])c(-c2c([H])c([H])c3OC(C(=O)N(c3c2[H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c(n1)C([H])([H])C([H])([H])[H]	RRWBDAPAGFVYPT-UHFFFAOYSA-N	N-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]pyrimidin-4-yl}amino)ethyl]naphthalene-2-sulfonamide	C32H38N6O5S		chebi:35358		pdbechem	LIX;	;formula	C32H38N6O5S
chebi:4641				Diphenylcarbazide		O=C(NNc1ccccc1)NNc1ccccc1	242.277	C13H14N4O	Diphenylcarbazide	KSPIHGBHKVISFI-UHFFFAOYSA-N	InChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18)				cas	140-22-7;	;kegg	C11232;	;formula	C13H14N4O
chebi:92811				2,2-diphenylpentanoic acid 2-(diethylamino)ethyl ester		353.499	C23H31NO2	SNTQPLDRUZOSDP-UHFFFAOYSA-N	CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC	InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3				lincs	LSM-3023;	;formula	C23H31NO2
chebi:83479				chloridazone-desphenyl		InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)	Nc1cnnc(O)c1Cl	5-amino-4-chloropyridazin-3-ol	145.54700	C4H4ClN3O	FEWPCPCEGBPTAL-UHFFFAOYSA-N		chebi:50471		cas	6339-19-1;	;reaxys	638650;	;formula	C4H4ClN3O;	;pmid	22322333
chebi:2791				aprobarbital		5-allyl-5-isopropylpyrimidine-2,4,6(1H,3H,5H)-trione	C10H14N2O3	210.22984	5-allyl-5-isopropylbarbituric acid	5-(1-methylethyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione	Alurate	InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)	Allypropymal	Aprobarbital	CC(C)C1(CC=C)C(=O)NC(=O)NC1=O	5-isopropyl-5-allylbarbituric acid	UORJNBVJVRLXMQ-UHFFFAOYSA-N	5-(propan-2-yl)-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione				wikipedia	Aprobarbital;	;beilstein	180858;	;kegg	C07826	D00698;	;hmdb	HMDB15441;	;gmelin	281329;	;formula	C10H14N2O3;	;cas	77-02-1;	;drugbank	DB01352;	;pmid	8313534	5034548;	;reaxys	180858
chebi:113687				1-cyclohexyl-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C24H38N4O4	446.584	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CNC)[C@@H](C)CO	UULCDSMPFJBLQO-HOIFWPIMSA-N	InChI=1S/C24H38N4O4/c1-16-14-28(17(2)15-29)23(30)12-18-11-20(9-10-21(18)32-22(16)13-25-3)27-24(31)26-19-7-5-4-6-8-19/h9-11,16-17,19,22,25,29H,4-8,12-15H2,1-3H3,(H2,26,27,31)/t16-,17-,22-/m0/s1		chebi:35618		lincs	LSM-25119;	;formula	C24H38N4O4
chebi:96805				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)N=N2)[C@H](C)CO	C24H34F3N5O3	497.555	InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)9-6-10-31-13-20(28-29-31)16-35-22(17)14-30(3)12-19-7-4-5-8-21(19)24(25,26)27/h4-5,7-8,13,17-18,22,33H,6,9-12,14-16H2,1-3H3/t17-,18+,22+/m0/s1	ZTOSEQHRKGCZOZ-NJNPRVFISA-N		chebi:24995		lincs	LSM-8184;	;formula	C24H34F3N5O3
chebi:96383				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		VZSMXRDPAZDIAR-MSYCTHLASA-N	459.583	InChI=1S/C24H37N5O4/c1-18-13-28(19(2)16-30)24(31)6-5-11-29-21(12-25-26-29)17-33-23(18)15-27(3)14-20-7-9-22(32-4)10-8-20/h7-10,12,18-19,23,30H,5-6,11,13-17H2,1-4H3/t18-,19+,23+/m1/s1	C24H37N5O4	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)OC)[C@@H](C)CO		chebi:24995		lincs	LSM-7762;	;formula	C24H37N5O4
chebi:73815				Arg-Leu		C12H25N5O3	WYBVBIHNJWOLCJ-IUCAKERBSA-N	RL	287.35860	arginylleucine	L-arginyl-L-leucine	CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O	Arginyl-Leucine	L-Arg-L-Leu	InChI=1S/C12H25N5O3/c1-7(2)6-9(11(19)20)17-10(18)8(13)4-3-5-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)/t8-,9-/m0/s1		chebi:46761		hmdb	HMDB28713;	;reaxys	1715687;	;formula	C12H25N5O3
chebi:122990				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		441.478	IZHKYGZZVSGRFT-ZMUPPCTCSA-N	C23H27N3O6	COCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CN=CC=C4	InChI=1S/C23H27N3O6/c1-30-8-7-25-21(28)11-16-10-18-17-9-15(26-23(29)14-3-2-6-24-12-14)4-5-19(17)32-22(18)20(13-27)31-16/h2-6,9,12,16,18,20,22,27H,7-8,10-11,13H2,1H3,(H,25,28)(H,26,29)/t16-,18+,20+,22-/m0/s1				lincs	LSM-34433;	;formula	C23H27N3O6
chebi:47621				2-(2,4-dichlorobenzoylamino)-5-(pyrimidin-2-yloxy)benzoic acid		VNDRRWBKNSHALL-UHFFFAOYSA-N	InChI=1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)	C18H11Cl2N3O4	2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID	2-{[(2,4-dichlorophenyl)carbonyl]amino}-5-(pyrimidin-2-yloxy)benzoic acid	404.20316	[H]OC(=O)c1c([H])c(Oc2nc([H])c([H])c([H])n2)c([H])c([H])c1N([H])C(=O)c1c([H])c([H])c(Cl)c([H])c1Cl		chebi:48470	chebi:48535		pdbechem	PLB;	;formula	C18H11Cl2N3O4
chebi:44860				4-[4-(2,5-dioxopyrrolidin-1-yl)phenylamino]-4-hydroxybutyric acid		4-[4-(2,5-DIOXO-PYRROLIDIN-1-YL)-PHENYLAMINO]-4-HYDROXY-BUTYRIC ACID	292.28732	SUETUOGYOWOLNJ-NSHDSACASA-N	[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(O[H])N([H])c1c([H])c([H])c(c([H])c1[H])N1C(=O)C([H])([H])C([H])([H])C1=O	InChI=1S/C14H16N2O5/c17-11(5-8-14(20)21)15-9-1-3-10(4-2-9)16-12(18)6-7-13(16)19/h1-4,11,15,17H,5-8H2,(H,20,21)/t11-/m0/s1	C14H16N2O5	(4S)-4-{[4-(2,5-dioxopyrrolidin-1-yl)phenyl]amino}-4-hydroxybutanoic acid		chebi:35356	chebi:25384		pdbechem	PDM;	;formula	C14H16N2O5
chebi:73635				Phe-Gly		FG	GLUBLISJVJFHQS-VIFPVBQESA-N	phenylalanylglycine	InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1	C11H14N2O3	L-Phe-Gly	N[C@@H](Cc1ccccc1)C(=O)NCC(O)=O	L-phenylalanylglycine	F-G	222.24050		chebi:46761		cas	721-90-4;	;hmdb	HMDB28995;	;reaxys	2218143;	;formula	C11H14N2O3
chebi:89270				PG(18:0/16:1(9Z))		PG(18:0/16:1w7)	IPJKIWYVQGPZEW-QCMQKWBUSA-N	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid	Phosphatidylglycerol(18:0/16:1)	Phosphatidylglycerol(18:0/16:1n7)	GPG(18:0/16:1n7)	C40H77O10P	1-Octadecanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho-(1'-glycerol)	Phosphatidylglycerol(18:0/16:1w7)	PG(18:0/16:1n7)	1-Stearoyl-2-palmitoleoyl-sn-glycero-3-phosphoglycerol	PG(34:1)	GPG(34:1)	PG(18:0/16:1)	749.009	Phosphatidylglycerol(34:1)	GPG(18:0/16:1)	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16,37-38,41-42H,3-13,15,17-36H2,1-2H3,(H,45,46)/b16-14-/t37-,38+/m0/s1	GPG(18:0/16:1w7)		chebi:17517		hmdb	HMDB10601;	;pmid	20671299;	;formula	C40H77O10P
chebi:29252				disulfurous acid		H2S2O5	146.14488	disulfurous acid	H2O5S2	WBZKQQHYRPRKNJ-UHFFFAOYSA-N	[(HO)(O)2SS(O)OH]	dihydroxido-1kappaO,2kappaO-trioxido-1kappa(2)O,2kappaO-disulfur(S--S)	[H]OS(=O)S(=O)(=O)O[H]	InChI=1S/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)				formula	H2O5S2
chebi:17399		chebi:6326	chebi:13190	chebi:21425		L-xylulose		L-xylulose	OC[C@H](O)[C@@H](O)C(=O)CO	L-Lyxulose	L-threo-Pentulose	L-threo-pent-2-ulose	ZAQJHHRNXZUBTE-WVZVXSGGSA-N	150.12990	L-Xylulose	L-Xul	C5H10O5	InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m0/s1		chebi:27353		cas	527-50-4;	;kegg	C00312;	;formula	C5H10O5
chebi:78210				monoacylglycero-3-phosphoglycerol(1-)		OCC(O)COP([O-])(=O)OCC(CO[*])O[*]	C6H12O8PR2		chebi:62643		formula	C6H12O8PR2
chebi:125889				1-[(1S)-1'-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone		COCC(=O)N1CC2(CN(C2)CC3=CC=C(C=C3)Cl)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC	C25H28ClN3O4	BZEIZDCGDFUHRQ-OAQYLSRUSA-N	469.961	InChI=1S/C25H28ClN3O4/c1-32-12-22(31)29-15-25(13-28(14-25)10-16-3-5-17(26)6-4-16)23-19-8-7-18(33-2)9-20(19)27-24(23)21(29)11-30/h3-9,21,27,30H,10-15H2,1-2H3/t21-/m1/s1				lincs	LSM-37456;	;formula	C25H28ClN3O4
chebi:64877				1-acyl-2-dodecanoyl-sn-glycero-3-phosphate		[H][C@@](COC([*])=O)(COP(O)(O)=O)OC(=O)CCCCCCCCCCC	1-acyl-2-lauroyl-sn-glycero-3-phosphate	C16H30O8PR		chebi:29089	chebi:87659		formula	C16H30O8PR
chebi:41977		chebi:23560	chebi:4330	chebi:41970	chebi:65723		daunorubicin		C27H29NO10	STQGQHZAVUOBTE-VGBVRHCVSA-N	DAUNOMYCIN	daunorubicin	Daunorubicin	(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside	(+)-daunomycin	leukaemomycin C	COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O	acetyladriamycin	daunorubicinum	InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1	(8S-cis)-8-acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyrannosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-napthacenedione	Daunomycin	527.51990		chebi:25830	chebi:51286		wikipedia	Daunorubicin;	;beilstein	1445583;	;lincs	LSM-2962;	;kegg	C01907	D07776;	;pdbechem	DM1;	;formula	C27H29NO10	527.51990;	;lipid_maps_instance	LMPK13050002;	;cas	20830-81-3;	;drugbank	DB00694;	;pmid	10820108	23414337	24396448	23900905;	;reaxys	1445583
chebi:44348				N-ethylsuccinimide		1-ETHYL-PYRROLIDINE-2,5-DIONE	C6H9NO2	CCN1C(=O)CCC1=O	N-ethylsuccinimide	1-ethylpyrrolidine-2,5-dione	N-Ethylsuccinimide	InChI=1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3	GHAZCVNUKKZTLG-UHFFFAOYSA-N	127.14120		chebi:35356		beilstein	116095;	;cas	2314-78-5;	;pdbechem	NEN;	;formula	C6H9NO2;	;drugbank	DB01902
chebi:113655				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	C29H45N3O5	515.686	QPEXUVZRKHXLPB-LZCXECNNSA-N	InChI=1S/C29H45N3O5/c1-20-16-32(21(2)19-33)29(35)24-10-7-11-25(30-28(34)23-12-14-36-15-13-23)27(24)37-26(20)18-31(3)17-22-8-5-4-6-9-22/h7,10-11,20-23,26,33H,4-6,8-9,12-19H2,1-3H3,(H,30,34)/t20-,21+,26+/m0/s1				lincs	LSM-25087;	;formula	C29H45N3O5
chebi:45410		chebi:62253		(S)-2-hydroxypropylphosphonic acid		InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/t3-/m0/s1	[(2S)-2-hydroxypropyl]phosphonic acid	C3H9O4P	(S)-2-HYDROXYPROPYLPHOSPHONIC ACID	ZFVCONUOLQASEW-VKHMYHEASA-N	C[C@H](O)CP(O)(O)=O	140.07490		chebi:1171		pdbechem	S0H;	;reaxys	9043424;	;formula	140.07490	C3H9O4P
chebi:116826				6-[(2-chlorophenyl)methyl]-3-(3-methoxyphenyl)-7-triazolo[4,5-d]pyrimidinone		InChI=1S/C18H14ClN5O2/c1-26-14-7-4-6-13(9-14)24-17-16(21-22-24)18(25)23(11-20-17)10-12-5-2-3-8-15(12)19/h2-9,11H,10H2,1H3	COC1=CC=CC(=C1)N2C3=C(C(=O)N(C=N3)CC4=CC=CC=C4Cl)N=N2	367.790	C18H14ClN5O2	DKEADSCJUXYXOE-UHFFFAOYSA-N				lincs	LSM-28277;	;formula	C18H14ClN5O2
chebi:48326				5-(2-hydroxyethyl)isolongifol-5-ene		2-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]ethanol	InChI=1S/C17H28O/c1-15(2)8-5-12(7-10-18)14-16(3,4)13-6-9-17(14,15)11-13/h13,18H,5-11H2,1-4H3/t13-,17-/m0/s1	CC1(C)CCC(CCO)=C2C(C)(C)[C@H]3CC[C@@]12C3	248.40362	2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)ethanol	C17H28O	NFXJQOBAEPGJFX-GUYCJALGSA-N				patent	WO2007030963;	;formula	C17H28O
chebi:58785				2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4-)		C28H38N7O19P3S	FZYRZXMIVBMRTC-JKRHTJORSA-J	2,3-dihydroxy-2,3-dihydrobenzoyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC(O)C1O	InChI=1S/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(37)30-8-9-58-27(42)14-4-3-5-15(36)19(14)38)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,36,38-40H,6-11H2,1-2H3,(H,30,37)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-4/t15?,16-,19?,20-,21-,22+,26-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(5,6-dihydroxycyclohexa-1,3-dien-1-yl)carbonyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	901.62300	2,3-dihydroxy-2,3-dihydrobenzoyl-CoA tetraanion	2,3-dihydroxy-2,3-dihydrobenzoyl-coenzyme A(4-)		chebi:58342		formula	C28H38N7O19P3S
chebi:86756				lignin cw compound-2063		ZXQHQUXJMNGVJP-UHFFFAOYSA-N	InChI=1S/C19H22O5/c1-23-18-13-15(6-10-17(18)21)3-2-12-24-19(22)11-7-14-4-8-16(20)9-5-14/h4-6,8-10,13,20-21H,2-3,7,11-12H2,1H3	C19H22O5	COC=1C=C(CCCOC(CCC2=CC=C(C=C2)O)=O)C=CC1O	330.146723804		chebi:51683		formula	C19H22O5
chebi:60041				cis-3-hydroxy-L-proline zwitterion		131.12990	cis-3-hydroxy-L-proline	C5H9NO3	InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1	O[C@@H]1CC[NH2+][C@@H]1C([O-])=O	(2S,3R)-3-hydroxypyrrolidinium-2-carboxylate	BJBUEDPLEOHJGE-DMTCNVIQSA-N				formula	C5H9NO3
chebi:71053				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc		beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose	Galbeta1-4GlcNAcbeta1-3GalNAc	Galb1-4GlcNAcb1-3GalNAc	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O	OLSBYXSYTYMPRD-NLWDVNAJSA-N	586.54090	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-D-galactosamine	InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)18(39-22-17(34)16(33)13(30)8(3-25)37-22)10(5-27)38-21(11)40-19-12(24-7(2)29)20(35)36-9(4-26)14(19)31/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14+,15-,16+,17-,18-,19-,20?,21+,22+/m1/s1	C22H38N2O16	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-D-GalNAc				pmid	19443021	25568069;	;formula	C22H38N2O16
chebi:104131				N-tert-butyl-3-[4-(2-methoxyphenyl)-1-piperazinyl]-2-phenylpropanamide		InChI=1S/C24H33N3O2/c1-24(2,3)25-23(28)20(19-10-6-5-7-11-19)18-26-14-16-27(17-15-26)21-12-8-9-13-22(21)29-4/h5-13,20H,14-18H2,1-4H3,(H,25,28)	UMTDAKAAYOXIKU-UHFFFAOYSA-N	C24H33N3O2	395.539	CC(C)(C)NC(=O)C(CN1CCN(CC1)C2=CC=CC=C2OC)C3=CC=CC=C3				lincs	LSM-15489;	;formula	C24H33N3O2
chebi:47034				[8]annulene		InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7-	[8]annulene	cyclooctatetraene	104.14912	cycloocta-1,3,5,7-tetraene	C8H8	C1=C/C=C\\C=C/C=C\\1	1,3,5,7-cyclooctatetraene	KDUIUFJBNGTBMD-BONZMOEMSA-N				cas	629-20-9;	;reaxys	1900855;	;formula	C8H8
chebi:29394				trioxidosulfidosulfate(.1-)		[SO3S](.-)	O3S2	GKHBLLFZYXKDQJ-UHFFFAOYSA-M	SO3S(.-)	trioxidosulfidosulfate(S--S)(.1-)	InChI=1S/HO3S2/c1-5(2,3)4/h(H,1,2,4)/p-1	[O]S([S-])(=O)=O	trioxido-1kappa(3)O-disulfate(S--S)(.1-)	trioxidosulfidosulfate(.1-)	112.13020	S2O3(.-)				formula	O3S2
chebi:118221				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[3-(4-morpholinyl)propylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		395.494	InChI=1S/C20H33N3O5/c24-14-18-17(22-20(26)15-3-1-4-15)6-5-16(28-18)13-19(25)21-7-2-8-23-9-11-27-12-10-23/h5-6,15-18,24H,1-4,7-14H2,(H,21,25)(H,22,26)/t16-,17+,18-/m1/s1	C20H33N3O5	AGYKQGZRDSIEQP-FGTMMUONSA-N	C1CC(C1)C(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCCCN3CCOCC3				lincs	LSM-29670;	;formula	C20H33N3O5
chebi:76593				1-acyl-2-[(Z)-9,10-enoyl]-sn-glycero-3-phospholipid(1-)		1-acyl-2-(9Z)-enoyl-sn-glycero-3-phospholipid	C14H21O8PR3	[O-]P(=O)(O[*])OC[C@@H](COC([*])=O)OC(=O)CCCCCCC\\C=C/[*]		chebi:62643		formula	C14H21O8PR3
chebi:55445				vinylferrocene		ethenylferrocene	212.06900	C12H12Fe	C=CC12C3C4C5C1[Fe]23451234C5C1C2C3C45	InChI=1S/C7H7.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h2-6H,1H2;1-5H;	LCPVTGDQYVLJHU-UHFFFAOYSA-N				cas	1271-51-8;	;formula	C12H12Fe
chebi:7274				N-formimidoyl-L-glutamic acid		N-methanimidoyl-L-glutamic acid	[H]C(=N)N[C@@H](CCC(O)=O)C(O)=O	InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/t4-/m0/s1	N-Formimino-L-glutamate	NRXIKWMTVXPVEF-BYPYZUCNSA-N	174.15468	C6H10N2O4	(2S)-2-(methanimidamido)pentanedioic acid	N-Formimidoyl-L-glutamate		chebi:35692		pdbechem	NIG;	;kegg	C00439;	;formula	C6H10N2O4
chebi:48261				1r,3t,4c-p-menthane-3,8-diol		rel-(1R,2R,5S)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol	rel-(1R,2R,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol	C10H20O2		chebi:48250		formula	C10H20O2
chebi:69771				brachystemidine A		COC1CCC(=O)N1[C@H]1OCC(COC(=O)c2ccc[nH]2)=C1	1H-pyrrole-2-carboxylic acid, [(5S)-2,5-dihydro-5-(2-methoxy-5-oxo-1-pyrrolidinyl)-3-furanyl]methyl ester	InChI=1S/C15H18N2O5/c1-20-13-5-4-12(18)17(13)14-7-10(8-21-14)9-22-15(19)11-3-2-6-16-11/h2-3,6-7,13-14,16H,4-5,8-9H2,1H3/t13?,14-/m0/s1	306.31380	C15H18N2O5	BPMLAWBYBLOCCU-KZUDCZAMSA-N				pmid	21634415;	;formula	C15H18N2O5
chebi:7986				Pentoxifylline		CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O	InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	BYPFEZZEUUWMEJ-UHFFFAOYSA-N	278.308	Pentoxifylline	C13H18N4O3				cas	6493-05-6;	;lincs	LSM-3285;	;kegg	C07424	D00501;	;pdbechem	PNX;	;formula	C13H18N4O3
chebi:59119				thiopropazate		2-Chloro-10-(3-(1-(2-acetoxyethyl)-4-piperazinyl)propyl)phenothiazine	1-(2-Acetoxyethyl)-4-(3-(2-chloro-10-phenothiazinyl)propyl)piperazine	2-(4-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]-1-piperazinyl)ethyl acetate	C23H28ClN3O2S	tiopropazato	446.00500	AIUHRQHVWSUTGJ-UHFFFAOYSA-N	thiopropazatum	N-(beta-Acetoxyethyl)-N'-(gamma-(2'-chloro-10'-phenothiazinyl)propyl)piperazine	2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethyl acetate	10-(3-(1-(2-Acetoxyethyl)-4-piperazinyl)propyl)-2-chlorophenothiazine	Thiopropazat	4-(3-(2-Chlorophenothiazin-10-yl)propyl)-1-piperazineethanol acetate	thiopropazate	CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1	InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3		chebi:47622		wikipedia	Thiopropazate;	;beilstein	770207;	;kegg	D09216;	;formula	C23H28ClN3O2S;	;cas	84-06-0;	;patent	US2766235;	;pmid	4253070	1650428	4146097	381595	4938244	5418660;	;reaxys	770207
chebi:127966				2-fluoro-N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]benzamide		QSYXNOBPTNDWJS-ZACQAIPSSA-N	314.355	C1=CC=C(C=C1)[C@H]2[C@H](N[C@@H]2CO)CNC(=O)C3=CC=CC=C3F	InChI=1S/C18H19FN2O2/c19-14-9-5-4-8-13(14)18(23)20-10-15-17(16(11-22)21-15)12-6-2-1-3-7-12/h1-9,15-17,21-22H,10-11H2,(H,20,23)/t15-,16-,17+/m1/s1	C18H19FN2O2				lincs	LSM-39522;	;formula	C18H19FN2O2
chebi:4039				Cynometrine		Cynometrine	C16H19N3O2	285.342	InChI=1S/C16H19N3O2/c1-18-9-13(17-10-18)12-8-19(2)16(21)14(12)15(20)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,20H,8H2,1-2H3/t12-,14+,15+/m0/s1	CN1C[C@H]([C@H]([C@H](O)c2ccccc2)C1=O)c1cn(C)cn1	UJMVRXMFOYOOMI-NWANDNLSSA-N				cas	50656-83-2;	;kegg	C10587;	;knapsack	C00002332;	;formula	C16H19N3O2
chebi:28452		chebi:1473	chebi:19983		3-chloroacrylaldehyde		90.508	trans-3-Chloro-2-propenal	3-chloroallyl aldehyde	InChI=1S/C3H3ClO/c4-2-1-3-5/h1-3H/b2-1+	C3H3ClO	3-Chloroallyl aldehyde	Cl\\C=C\\C=O	ZSOPPQGHWJVKJB-OWOJBTEDSA-N		chebi:17478		um-bbd_compid	c0619;	;kegg	C06613;	;formula	C3H3ClO
chebi:34373				4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol		ZXRVKCBLGJOCEE-UHFFFAOYSA-N	140.140	THIP	4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol	O=c1[nH]oc2CNCCc12	Gaboxadol	C6H8N2O2	InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)				cas	64603-91-4;	;lincs	LSM-5947;	;kegg	C13693	D04282;	;formula	C6H8N2O2
chebi:31904				Nicomol		Nicomol	C34H32N4O9				cas	27959-26-8;	;kegg	D01291;	;formula	C34H32N4O9
chebi:76722				2-hydroxybehenate		355.57500	InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(24)25/h21,23H,2-20H2,1H3,(H,24,25)/p-1	CCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O	alpha-hydroxydocosanoate	2-hydroxydocosanoate	alpha-hydroxybehenate	C22H43O3	2-OH-C20:0(1-)	RPGJJWLCCOPDAZ-UHFFFAOYSA-M		chebi:76176	chebi:57560		metacyc	CPD-9780;	;formula	C22H43O3
chebi:52640		chebi:50870	chebi:52579		N-acylethanolamine		88.08520	N-acylethanolamines	OCCNC([*])=O	C3H6NO2R	acylethanolamides	acylethanolamide	N-acylethanolamine		chebi:23981	chebi:15734		formula	C3H6NO2R
chebi:120942				2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-5-(4-chlorophenyl)-3-pyrazolamine		C1=CC2=NSN=C2C(=C1)S(=O)(=O)N3C(=CC(=N3)C4=CC=C(C=C4)Cl)N	GRRMHMWTHQMSEH-UHFFFAOYSA-N	C15H10ClN5O2S2	InChI=1S/C15H10ClN5O2S2/c16-10-6-4-9(5-7-10)12-8-14(17)21(18-12)25(22,23)13-3-1-2-11-15(13)20-24-19-11/h1-8H,17H2	391.858				lincs	LSM-32385;	;formula	C15H10ClN5O2S2
chebi:48538				apomorphine		(-)-10,11-dihydroxyaporphine	Apomorphin	C17H17NO2	(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol	InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1	6abeta-aporphine-10,11-diol	[H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23	apomorphine	VMWNQDUVQKEIOC-CYBMUJFWSA-N	(R)-5,6,6a,7-tetrahydro-6-methyl-4H-dibenzo[de,g]quinoline-10,11-diol	267.32240	R-(-)-apomorphine				wikipedia	Apomorphine;	;cas	58-00-4;	;lincs	LSM-25611;	;formula	C17H17NO2;	;beilstein	29319	3653944;	;drugbank	DB00714
chebi:37740				beta-L-allose		InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m0/s1	180.15588	beta-L-allopyranose	C6H12O6	WQZGKKKJIJFFOK-RUTHBDMASA-N	OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O		chebi:37741		beilstein	1723628;	;formula	C6H12O6
chebi:63659				9beta-pimara-7,15-dien-19-oate		9beta-pimara-7,15-dien-19-oate	C20H29O2	MXYATHGRPJZBNA-BDUQCRIQSA-M	InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16-,18-,19-,20+/m1/s1	(1S,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1-carboxylate	(9beta)-pimara-7,15-dien-19-oate	301.44310	[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@](C)(CCC[C@]21C)C([O-])=O)C=C		chebi:35757		formula	C20H29O2
chebi:64216				metergoline		D-8-beta-((Carboxyamino)methyl)-1,6-dimethylergoline benzyl ester	1-Methyl-N-carbobenzyloxydihydro-D-lysergamin	metergoline	metergolinum	1,6-Dimethyl-8-beta-carbobenzyloxaminomethyl-10-alpha-ergoline	InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1	[H][C@@]12Cc3cn(C)c4cccc(c34)[C@@]1([H])C[C@@H](CNC(=O)OCc1ccccc1)CN2C	D-8-beta-((Carbobenzoxyamino)methyl)-1,6-dimethyl-10-alpha-ergoline	1-Methyl-8-beta-carbobenzyloxyaminomethyl-10-alpha-ergoline	C25H29N3O2	(((8-beta)-1,6-Dimethylergolin-8-yl)methyl)carbamic acid phenylmethyl ester	metergolina	403.51670	(((8-beta)-1,6-Dimethylergolin-8-yl)methyl)carbamic acid benzyl ester	WZHJKEUHNJHDLS-QTGUNEKASA-N	(+)-N-(Carboxy)-1-methyl-9,10-dihydrolysergamine benzyl ester	Metergolin	benzyl {[(8alpha)-1,6-dimethylergolin-8-yl]methyl}carbamate		chebi:23003		wikipedia	Metergoline;	;lincs	LSM-3265;	;kegg	D07218;	;formula	C25H29N3O2;	;cas	17692-51-2;	;pmid	19945477	20377624	19509219	18996971	21475142	19632276	21354537	22218419	20845263	19538518	21880033	20451398	19484723	19539656	21600959;	;reaxys	5362415
chebi:17325		chebi:11813	chebi:20042		3-hydroxy-3-methylglutarate(2-)		NPOAOTPXWNWTSH-UHFFFAOYSA-L	InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2	CC(O)(CC([O-])=O)CC([O-])=O	160.12470	3-hydroxy-3-methylglutarate	3-hydroxy-3-methylpentanedioate	C6H8O5		chebi:133251	chebi:28965		kegg	C03761;	;metacyc	CPD-547;	;formula	C6H8O5
chebi:59168				nonaethylene glycol monomethyl ether		COCCOCCOCCOCCOCCOCCOCCOCCOCCO	C19H40O10	VVHAVLIDQNWEKF-UHFFFAOYSA-N	O-methyl-nonaethyleneglycol	InChI=1S/C19H40O10/c1-21-4-5-23-8-9-25-12-13-27-16-17-29-19-18-28-15-14-26-11-10-24-7-6-22-3-2-20/h20H,2-19H2,1H3	2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-ol	428.51490		chebi:46792		beilstein	1805477;	;formula	C19H40O10
chebi:126632				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		InChI=1S/C34H39N5O4/c1-23-19-39(24(2)22-40)33(41)18-27-17-28(36-34(42)37-30-10-6-8-26-7-4-5-9-29(26)30)11-12-31(27)43-32(23)21-38(3)20-25-13-15-35-16-14-25/h4-17,23-24,32,40H,18-22H2,1-3H3,(H2,36,37,42)/t23-,24+,32+/m0/s1	C34H39N5O4	QYOWCAGNJDGPGP-JOUUIMRQSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC=NC=C5)[C@H](C)CO	581.706				lincs	LSM-38195;	;formula	C34H39N5O4
chebi:130855				N-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		SJWFFWCCDVHJSO-OSYMNAPVSA-N	565.745	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4	C33H47N3O5	InChI=1S/C33H47N3O5/c1-23-19-36(24(2)22-37)33(39)29-18-28(34-32(38)27-11-6-5-7-12-27)15-16-30(29)41-25(3)10-8-9-17-40-31(23)21-35(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,37H,8-10,13-14,17,19-22H2,1-4H3,(H,34,38)/t23-,24-,25-,31-/m0/s1		chebi:24995		lincs	LSM-42404;	;formula	C33H47N3O5
chebi:117268				1-(3-chlorophenyl)-3-[2-(dimethylamino)-2-phenylethyl]thiourea		C17H20ClN3S	333.880	InChI=1S/C17H20ClN3S/c1-21(2)16(13-7-4-3-5-8-13)12-19-17(22)20-15-10-6-9-14(18)11-15/h3-11,16H,12H2,1-2H3,(H2,19,20,22)	CN(C)C(CNC(=S)NC1=CC(=CC=C1)Cl)C2=CC=CC=C2	WPWDZSOOCOBLJC-UHFFFAOYSA-N				lincs	LSM-28717;	;formula	C17H20ClN3S
chebi:103355				N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		ULMVXXWMSACXHE-SMTRIPRVSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C	InChI=1S/C27H43N5O6S/c1-19-14-32(20(2)17-33)27(34)23-13-22(29-39(35,36)26-16-31(6)18-28-26)10-11-24(23)38-21(3)9-7-8-12-37-25(19)15-30(4)5/h10-11,13,16,18-21,25,29,33H,7-9,12,14-15,17H2,1-6H3/t19-,20+,21+,25-/m0/s1	C27H43N5O6S	565.727		chebi:24995		lincs	LSM-14699;	;formula	C27H43N5O6S
chebi:95560				N-[[(2R,3R)-8-[4-[dimethylamino(oxo)methyl]phenyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-pyridinecarboxamide		545.631	C30H35N5O5	XRFBPINVKMLPSW-KYTVRQNUSA-N	InChI=1S/C30H35N5O5/c1-19-16-35(20(2)18-36)30(39)25-14-24(21-6-8-22(9-7-21)28(37)33(3)4)15-32-27(25)40-26(19)17-34(5)29(38)23-10-12-31-13-11-23/h6-15,19-20,26,36H,16-18H2,1-5H3/t19-,20-,26+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@H]1CN(C)C(=O)C4=CC=NC=C4)[C@H](C)CO				lincs	LSM-6939;	;formula	C30H35N5O5
chebi:74434				N(2),N(2),N(7)-trimethylguanosine 5'-phosphate(1-)		404.29240	CN(C)c1nc2n(c[n+](C)c2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O	C13H19N5O8P	N,N,7-trimethyl-5'-O-phosphonatoguanosine	InChI=1S/C13H20N5O8P/c1-16(2)13-14-10-7(11(21)15-13)17(3)5-18(10)12-9(20)8(19)6(26-12)4-25-27(22,23)24/h5-6,8-9,12,19-20H,4H2,1-3H3,(H2-,14,15,21,22,23,24)/p-1/t6-,8-,9-,12-/m1/s1	(N(2),N(2),N(7))-trimethylguanosine 5'-phosphate	ZKNRLOCMOKOKHW-WOUKDFQISA-M	2,2,7-trimethylguanosine 5'-phosphate(1-)				pmid	15383679;	;formula	C13H19N5O8P
chebi:66786				Pseudopteroxazole		C21H27NO	(1S,3aR,4S,6S)-1,4,7-Trimethyl-6-(2-methyl-1-propen-1-yl)-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole	InChI=1S/C21H27NO/c1-11(2)8-15-9-13(4)16-7-6-12(3)17-19(16)18(15)14(5)20-21(17)23-10-22-20/h8,10,12-13,15-16H,6-7,9H2,1-5H3/t12-,13-,15+,16+/m0/s1	(2S,4S,5R,8S)-4,8,15-trimethyl-2-(2-methylprop-1-en-1-yl)-11-oxa-13-azatetracyclo[7.6.1.0(5,1)6.0(10,14)]hexadeca-1(16),9,12,14-tetraene	HTRVXIUUWGLCAT-WMHQRMGPSA-N	[H][C@]12CC[C@H](C)c3c1c([C@@H](C[C@@H]2C)C=C(C)C)c(C)c1ncoc31	309.44520				pmid	10822593;	;formula	C21H27NO
chebi:71042				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-D-GlcpNAc		C42H71N3O31	InChI=1S/C42H71N3O31/c1-10(51)43-19-25(57)33(15(6-48)67-37(19)65)75-42-32(64)36(76-39-21(45-12(3)53)27(59)35(17(8-50)71-39)74-41-31(63)29(61)23(55)14(5-47)69-41)24(56)18(72-42)9-66-38-20(44-11(2)52)26(58)34(16(7-49)70-38)73-40-30(62)28(60)22(54)13(4-46)68-40/h13-42,46-50,54-65H,4-9H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25-,26-,27-,28+,29+,30-,31-,32-,33-,34-,35-,36+,37?,38-,39+,40+,41+,42+/m1/s1	Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAc	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-D-GlcNAc	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	IQQCFGGKWQNBRR-GZISVQOKSA-N	1114.01460	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose				pmid	19443021;	;formula	C42H71N3O31
chebi:37520				(1E,3Z,5E,7E,9Z,11E,13E,15Z,17E)-cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene		STQWAGYDANTDNA-DWSNDWDZSA-N	[H]c1c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c([H])c1[H]	(1E,3Z,5E,7E,9Z,11E,13E,15Z,17E)-cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene	C18H18	234.33552	InChI=1S/C18H18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1-18H/b2-1-,3-1+,4-2+,5-3+,6-4+,7-5-,8-6-,9-7+,10-8+,11-9+,12-10+,13-11-,14-12-,15-13+,16-14+,17-15+,18-16+,18-17-		chebi:33852		beilstein	2041076;	;formula	C18H18
chebi:48391				cinacalcet hydrochloride		Sensipar	Cl.C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12	C22H23ClF3N	N-[(1R)-1-(1-naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine hydrochloride	C22H22F3N.HCl	InChI=1S/C22H22F3N.ClH/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;1H/t16-;/m1./s1	Mimpara	SENSIPAR(TM)	393.87267	CNC-HCl	QANQWUQOEJZMLL-PKLMIRHRSA-N				beilstein	10219584;	;kegg	D03505;	;formula	C22H23ClF3N	C22H22F3N.HCl;	;cas	364782-34-3;	;patent	US2010298606	US2007060645	WO2010094674;	;pmid	16200170	16680561	17652181	20555319;	;reaxys	10219584
chebi:88439				3-Methoxybenzenepropanoic acid		3-Methoxydihydrocinnamate	3-(3-Methoxyphenyl)propanoate	3-(m-Methoxyphenyl)propionate	3-Methoxybenzenepropionic acid	C10H12O3	3-(3-Methoxyphenyl)propionic acid	BJJQJLOZWBZEGA-UHFFFAOYSA-N	3-Methoxybenzenepropionate	3-(3-methoxyphenyl)propanoic acid	C=1C=CC(=CC1CCC(O)=O)OC	3-(3-Methoxyphenyl)propionate	180.201	m-Methoxyhydrocinnamic acid	3-Methoxybenzenepropanoate	3-(m-Methoxyphenyl)propionic acid	m-Methoxyhydrocinnamate	3-Methoxydihydrocinnamic acid	3-(3-Methoxyphenyl)propanoic acid	InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)		chebi:51683		cas	10516-71-9;	;hmdb	HMDB11751;	;pmid	8087979;	;formula	C10H12O3
chebi:125246				4-[[(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]methyl]-N-(3-methylphenyl)-1-cyclohexanecarboxamide		C25H31N3O5S	HQFCKBKVOWOQIQ-UHFFFAOYSA-N	485.598	InChI=1S/C25H31N3O5S/c1-17-4-3-5-21(14-17)27-25(30)20-8-6-19(7-9-20)16-26-34(31,32)22-10-11-23-24(15-22)33-13-12-28(23)18(2)29/h3-5,10-11,14-15,19-20,26H,6-9,12-13,16H2,1-2H3,(H,27,30)	CC1=CC(=CC=C1)NC(=O)C2CCC(CC2)CNS(=O)(=O)C3=CC4=C(C=C3)N(CCO4)C(=O)C				lincs	LSM-36715;	;formula	C25H31N3O5S
chebi:103731				1-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		582.775	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	SIHQACFNVCTPOW-XZSHTLEFSA-N	C33H50N4O5	InChI=1S/C33H50N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h7-9,13-16,18,23-26,31,38H,10-12,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25+,26-,31-/m0/s1		chebi:24995		lincs	LSM-15075;	;formula	C33H50N4O5
chebi:64572				1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion		1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine	C9H16NO8PR2	C[NH+](C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O				formula	C9H16NO8PR2
chebi:94483				eicosa-5,8,11,14-tetraynoic acid		MGLDCXPLYOWQRP-UHFFFAOYSA-N	C20H24O2	InChI=1S/C20H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8,11,14,17-19H2,1H3,(H,21,22)	296.404	CCCCCC#CCC#CCC#CCC#CCCCC(=O)O		chebi:15904		lincs	LSM-5239;	;formula	C20H24O2
chebi:119875				3-(3,5-dimethyl-1-pyrazolyl)-1,2-benzothiazole 1,1-dioxide		C12H11N3O2S	InChI=1S/C12H11N3O2S/c1-8-7-9(2)15(13-8)12-10-5-3-4-6-11(10)18(16,17)14-12/h3-7H,1-2H3	MHSYGIYISFNELB-UHFFFAOYSA-N	CC1=CC(=NN1C2=NS(=O)(=O)C3=CC=CC=C32)C	261.301				lincs	LSM-31319;	;formula	C12H11N3O2S
chebi:40044				(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2H-1,4-benzoxazin-3(4H)-one		(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2H-1,4-benzoxazin-3(4H)-one	469.48401	(2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE	[H]N([H])c1nc(N([H])[H])c(-c2c([H])c([H])c3O[C@]([H])(C(=O)N(c3c2[H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H])c2c([H])c(F)c([H])c(F)c2[H])c(n1)C([H])([H])C([H])([H])[H]	InChI=1S/C24H25F2N5O3/c1-3-17-20(22(27)30-24(28)29-17)13-5-6-19-18(11-13)31(7-4-8-33-2)23(32)21(34-19)14-9-15(25)12-16(26)10-14/h5-6,9-12,21H,3-4,7-8H2,1-2H3,(H4,27,28,29,30)/t21-/m0/s1	C24H25F2N5O3	KHZQOXQOUCGGGA-NRFANRHFSA-N				pdbechem	4IG;	;formula	C24H25F2N5O3
chebi:108334				1-cyclohexyl-3-(2-phenylethyl)urea		C15H22N2O	246.349	C1CCC(CC1)NC(=O)NCCC2=CC=CC=C2	YJAMPQZPTKVFIU-UHFFFAOYSA-N	InChI=1S/C15H22N2O/c18-15(17-14-9-5-2-6-10-14)16-12-11-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H2,16,17,18)				lincs	LSM-19710;	;formula	C15H22N2O
chebi:66091				isochamaejasmenin B		rel-(2S,3S)-3-[(2R,3R)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one	meso- 2,2',3,3'-tetrahydro-5,5',7',7-tetrahydroxy-2,2'-bis(4-methoxyphenyl)-[3,3'-bi-4H-1-benzopyran]-4,4'-dione	BTCICADMSGBCKA-WVKQWSHJSA-N	[H][C@]1(Oc2cc(O)cc(O)c2C(=O)[C@]1([H])[C@]1([H])C(=O)c2c(O)cc(O)cc2O[C@]1([H])c1ccc(OC)cc1)c1ccc(OC)cc1	C32H26O10	570.54280	(2R*,2'S*,3R*,3'S*)-5,5',7,7'-tetrahydroxy-2,2'-bis(4-methoxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-3,3'-bichromene-4,4'-dione	InChI=1S/C32H26O10/c1-39-19-7-3-15(4-8-19)31-27(29(37)25-21(35)11-17(33)13-23(25)41-31)28-30(38)26-22(36)12-18(34)14-24(26)42-32(28)16-5-9-20(40-2)10-6-16/h3-14,27-28,31-36H,1-2H3/t27-,28+,31-,32+		chebi:25240	chebi:24697		reaxys	10136566;	;formula	C32H26O10;	;pmid	15997133
chebi:122346				N-[(2R,3S,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide		InChI=1S/C20H21FN4O4/c21-15-4-2-1-3-13(15)10-24-19(27)9-14-5-6-16(18(12-26)29-14)25-20(28)17-11-22-7-8-23-17/h1-8,11,14,16,18,26H,9-10,12H2,(H,24,27)(H,25,28)/t14-,16+,18+/m1/s1	C20H21FN4O4	C1=CC=C(C(=C1)CNC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=NC=CN=C3)F	400.404	BFDDYBZFCVNWOI-HFTRVMKXSA-N		chebi:37622		lincs	LSM-33789;	;formula	C20H21FN4O4
chebi:105419				3-(2-methoxyphenyl)-1-phenyl-2-propen-1-one		238.282	InChI=1S/C16H14O2/c1-18-16-10-6-5-9-14(16)11-12-15(17)13-7-3-2-4-8-13/h2-12H,1H3	ZWTRSTWJBWJEFR-UHFFFAOYSA-N	C16H14O2	COC1=CC=CC=C1C=CC(=O)C2=CC=CC=C2		chebi:23086		lincs	LSM-16782;	;formula	C16H14O2
chebi:113102				N-(3,4-dimethoxyphenyl)-4-methoxybenzamide		287.311	C16H17NO4	InChI=1S/C16H17NO4/c1-19-13-7-4-11(5-8-13)16(18)17-12-6-9-14(20-2)15(10-12)21-3/h4-10H,1-3H3,(H,17,18)	DZLDMWHRLSFSIJ-UHFFFAOYSA-N	COC1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)OC)OC		chebi:22702		lincs	LSM-24512;	;formula	C16H17NO4
chebi:130034				(6R,7S,8R)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)C3=CN=CC=C3)CO)C4=CC=C(C=C4)C5=CC=CC=C5F	InChI=1S/C25H22FN3O3/c26-20-6-2-1-5-19(20)16-7-9-17(10-8-16)24-21-13-28(14-23(31)29(21)22(24)15-30)25(32)18-4-3-11-27-12-18/h1-12,21-22,24,30H,13-15H2/t21-,22-,24-/m0/s1	CSXAVIOBTDLUSY-FIXSFTCYSA-N	C25H22FN3O3	431.460				lincs	LSM-41585;	;formula	C25H22FN3O3
chebi:104926				5-(1-azepanyl)-2-(3,4-dimethoxyphenyl)-4-oxazolecarbonitrile		COC1=C(C=C(C=C1)C2=NC(=C(O2)N3CCCCCC3)C#N)OC	327.378	InChI=1S/C18H21N3O3/c1-22-15-8-7-13(11-16(15)23-2)17-20-14(12-19)18(24-17)21-9-5-3-4-6-10-21/h7-8,11H,3-6,9-10H2,1-2H3	C18H21N3O3	ZKMSQFNCYCQUPB-UHFFFAOYSA-N				lincs	LSM-16289;	;formula	C18H21N3O3
chebi:51638				5-carboxy-X-rhodamine		534.60170	UNGMOMJDNDFGJG-UHFFFAOYSA-N	InChI=1S/C33H30N2O5/c36-32(37)20-9-10-21(24(17-20)33(38)39)27-25-15-18-5-1-11-34-13-3-7-22(28(18)34)30(25)40-31-23-8-4-14-35-12-2-6-19(29(23)35)16-26(27)31/h9-10,15-17H,1-8,11-14H2,(H-,36,37,38,39)	OC(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34	C33H30N2O5	5-carboxy-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium-9-yl)benzoate				formula	C33H30N2O5
chebi:86358				manganese(II) sulfate tetrahydrate		CDUFCUKTJFSWPL-UHFFFAOYSA-L	Manganese sulphate, tetrahydrate	manganese(2+) sulfate--water (1/4)	InChI=1S/Mn.H2O4S.4H2O/c;1-5(2,3)4;;;;/h;(H2,1,2,3,4);4*1H2/q+2;;;;;/p-2	223.06200	manganese(2+) sulphate tetrahydrate	Manganese sulfate tetrahydrate	MnSO4.4H2O	H8MnO8S	O.O.O.O.[Mn++].[O-]S([O-])(=O)=O	manganese(2+) sulfate tetrahydrate	manganese(II) sulphate tetrahydrate				wikipedia	Manganese(II)_sulfate;	;cas	10101-68-5;	;reaxys	16476033;	;formula	H8MnO8S
chebi:74252				rhizobactin 1021		InChI=1S/C24H42N4O9/c1-3-4-5-6-7-8-9-12-22(32)28(37)16-11-14-26-21(31)18-24(35,23(33)34)17-20(30)25-13-10-15-27(36)19(2)29/h9,12,35-37H,3-8,10-11,13-18H2,1-2H3,(H,25,30)(H,26,31)(H,33,34)/b12-9+	rhizobactin-1021	4-({3-[acetyl(hydroxy)amino]propyl}amino)-2-[2-({3-[(2E)-dec-2-enoyl(hydroxy)amino]propyl}amino)-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid	530.61170	C24H42N4O9	CCCCCCC\\C=C\\C(=O)N(O)CCCNC(=O)CC(O)(CC(=O)NCCCN(O)C(C)=O)C(O)=O	WRSKPFYPBJAAEG-FMIVXFBMSA-N		chebi:35868	chebi:24650	chebi:26878		agr	IND22062799;	;reaxys	6357985;	;pmid	11274118	15990296	15126460	15899411	20210991;	;formula	C24H42N4O9;	;metacyc	CPD-1021
chebi:72792				lamellarin alpha 20-hydrogen sulfate		C29H23NO11S	COc1ccc(cc1O)-c1c2c3cc(OC)c(OS(O)(=O)=O)cc3oc(=O)c2n2ccc3cc(OC)c(OC)cc3c12	InChI=1S/C29H23NO11S/c1-36-19-6-5-15(9-18(19)31)25-26-17-12-23(39-4)24(41-42(33,34)35)13-20(17)40-29(32)28(26)30-8-7-14-10-21(37-2)22(38-3)11-16(14)27(25)30/h5-13,31H,1-4H3,(H,33,34,35)	JMOHRMCZYHDLSW-UHFFFAOYSA-N	14-(3-hydroxy-4-methoxyphenyl)-2,11,12-trimethoxy-6-oxo-6H-chromeno[4',3':4,5]pyrrolo[2,1-a]isoquinolin-3-yl hydrogen sulfate	593.55800		chebi:18946	chebi:37839	chebi:25235		formula	C29H23NO11S
chebi:44499				methyl nonanoate		CCCCCCCCC(=O)OC	C10H20O2	1-nonanecarboxylic acid	Methyl n-nonanoate	Methyl nonylate	InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3	Methyl pelargonate	Pelargonic acid methyl ester	IJXHLVMUNBOGRR-UHFFFAOYSA-N	172.26460	methyl nonanoate	Methyl ester nonanoic acid		chebi:4986		cas	1731-84-6;	;pdbechem	NON;	;hmdb	HMDB31264;	;formula	C10H20O2;	;drugbank	DB01631;	;beilstein	1754521;	;pdb	1CLY;	;agr	IND44580695;	;reaxys	1754521;	;pmid	19274268	11999404	2768835	23961166
chebi:121672				N-(2-methyl-4-oxo-1-propyl-6-quinolinyl)-2-pyrazinecarboxamide		322.362	C18H18N4O2	CCCN1C(=CC(=O)C2=C1C=CC(=C2)NC(=O)C3=NC=CN=C3)C	InChI=1S/C18H18N4O2/c1-3-8-22-12(2)9-17(23)14-10-13(4-5-16(14)22)21-18(24)15-11-19-6-7-20-15/h4-7,9-11H,3,8H2,1-2H3,(H,21,24)	UQARCGXBFYJUNH-UHFFFAOYSA-N				lincs	LSM-33115;	;formula	C18H18N4O2
chebi:86093				(Z)-4-hydroxy-3-methoxycinnamoylagmatine		InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/b7-5-	UBMDAKWARMURDL-ALCCZGGFSA-N	cis-N-(4-guanidinobutyl)-4-hydroxy-3-methoxycinnamamide	306.36020	C15H22N4O3	cis-4-hydroxy-3-methoxycinnamoylagmatine	(2Z)-N-(4-carbamimidamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide	(Z)-N-(4-guanidinobutyl)-4-hydroxy-3-methoxycinnamamide	1-(cis-4'-hydroxy-3'-methoxycinnamoylamino)-4-guanidinobutane	COc1cc(\\C=C/C(=O)NCCCCNC(N)=N)ccc1O		chebi:86091		formula	C15H22N4O3
chebi:89909				PC(P-18:1(11Z)/24:1(15Z))		PC(18:1n7/24:1n9)	GPCho(18:1n7/24:1n9)	Phosphatidylcholine(18:1w7/24:1w9)	GPCho(42:2)	Lecithin	GPCho(18:1/24:1)	trimethyl(2-{[(2R)-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-2-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)azanium	PC(18:1w7/24:1w9)	1-(1-Enyl-vaccenoyl)-2-nervonoyl-sn-glycero-3-phosphocholine	JSYLSPXKJLUURP-AGCBSNCXSA-N	Phosphatidylcholine(18:1n7/24:1n9)	GPCho(18:1w7/24:1w9)	854.275	Phosphatidylcholine(18:1/24:1)	C([C@@](CO/C=C\\CCCCCCCC/C=C\\CCCCCC)(OC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(42:2)	C50H96NO7P	InChI=1S/C50H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h17,19-20,22,42,45,49H,6-16,18,21,23-41,43-44,46-48H2,1-5H3/b19-17-,22-20-,45-42-/t49-/m1/s1	PC(18:1/24:1)	PC aa C42:2	PC(42:2)		chebi:36313		hmdb	HMDB11297;	;pmid	24023812;	;formula	C50H96NO7P
chebi:84911				16-methylheptadecan-1-ol		C18H38O	WNWHHMBRJJOGFJ-UHFFFAOYSA-N	CC(C)CCCCCCCCCCCCCCCO	InChI=1S/C18H38O/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19/h18-19H,3-17H2,1-2H3	270.49370	16-methylheptadecan-1-ol		chebi:77396		cas	41744-75-6;	;reaxys	1703362;	;formula	C18H38O
chebi:122302				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridinecarboxamide		CJRAIIYLTSRGNA-ZMSDIMECSA-N	InChI=1S/C19H25N3O4/c23-13-17-15(21-19(25)16-6-2-3-9-20-16)8-7-14(26-17)12-18(24)22-10-4-1-5-11-22/h2-3,6-9,14-15,17,23H,1,4-5,10-13H2,(H,21,25)/t14-,15+,17+/m0/s1	C1CCN(CC1)C(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CC=CC=N3	C19H25N3O4	359.420		chebi:25529		lincs	LSM-33745;	;formula	C19H25N3O4
chebi:86447				1-octadecyl-2-[(7Z,10Z,13Z,16Z)-docosatetraenoyl]-sn-glycero-3-phosphocholine		InChI=1S/C48H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25-26,29,31,47H,6-13,15,17-19,21,23-24,27-28,30,32-46H2,1-5H3/b16-14-,22-20-,26-25-,31-29-/t47-/m1/s1	JNARUQNCSCUODB-HXVMWHSPSA-N	C48H90NO7P	824.20450	CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	PC(O-18:0/22:4(7Z,10Z,13Z,16Z))	(2R)-2-{[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy}-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:36702	chebi:85571		formula	C48H90NO7P;	;lipid_maps_instance	LMGP01020215
chebi:114713				N-[2-[5-[(4-tert-butylphenyl)methylthio]-1,3,4-oxadiazol-2-yl]phenyl]benzamide		C26H25N3O2S	ZWEBXSFCUCGYRH-UHFFFAOYSA-N	InChI=1S/C26H25N3O2S/c1-26(2,3)20-15-13-18(14-16-20)17-32-25-29-28-24(31-25)21-11-7-8-12-22(21)27-23(30)19-9-5-4-6-10-19/h4-16H,17H2,1-3H3,(H,27,30)	443.563	CC(C)(C)C1=CC=C(C=C1)CSC2=NN=C(O2)C3=CC=CC=C3NC(=O)C4=CC=CC=C4		chebi:22702		lincs	LSM-26175;	;formula	C26H25N3O2S
chebi:85676				3-phenylpropanoyl-CoA(4-)		dihydrocinnamoyl-CoA(4-)	895.66400	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCc1ccccc1	C30H40N7O17P3S	InChI=1S/C30H44N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-7,16-17,19,23-25,29,40-41H,8-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t19-,23-,24-,25+,29-/m1/s1	3-phenylpropionyl-CoA(4-)	HYSDRCZPYSOWME-FUEUKBNZSA-J	dihydrocinnamoyl-coenzyme A(4-)	3-phenylpropionyl-coenzyme A(4-)	3-phenylpropanoyl-CoA		chebi:58342		metacyc	CPD-503;	;formula	C30H40N7O17P3S
chebi:114775				N'-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenoxyacetohydrazide		AHJFWPADOKSKIE-UHFFFAOYSA-N	C1=CC=C(C=C1)OCC(=O)NNC2=NC3=C(C=CC=C3S2)F	InChI=1S/C15H12FN3O2S/c16-11-7-4-8-12-14(11)17-15(22-12)19-18-13(20)9-21-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,19)(H,18,20)	317.340	C15H12FN3O2S				lincs	LSM-26238;	;formula	C15H12FN3O2S
chebi:59256				(S)-betaxolol hydrochloride		InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H/t17-;/m0./s1	C18H30ClNO3	(2S)-3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxy-N-(propan-2-yl)propan-1-aminium chloride	CHDPSNLJFOQTRK-LMOVPXPDSA-N	(S)-betaxolol HCl	[Cl-].CC(C)[NH2+]C[C@H](O)COc1ccc(CCOCC2CC2)cc1	(2S)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol hydrochloride	343.88900		chebi:643228		beilstein	1021568;	;drugbank	DB00195;	;formula	C18H30ClNO3
chebi:104228				1-(2,3-dihydro-1H-inden-2-yl)-4-(2-naphthalenylsulfonyl)piperazine		392.516	InChI=1S/C23H24N2O2S/c26-28(27,23-10-9-18-5-1-2-8-21(18)17-23)25-13-11-24(12-14-25)22-15-19-6-3-4-7-20(19)16-22/h1-10,17,22H,11-16H2	QPDXRWKGXCXUSS-UHFFFAOYSA-N	C1CN(CCN1C2CC3=CC=CC=C3C2)S(=O)(=O)C4=CC5=CC=CC=C5C=C4	C23H24N2O2S				lincs	LSM-15592;	;formula	C23H24N2O2S
chebi:105223				2-(4-chlorophenyl)-N-[4-(difluoromethylthio)phenyl]acetamide		PRTIBHBKPFBRPF-UHFFFAOYSA-N	327.778	C15H12ClF2NOS	InChI=1S/C15H12ClF2NOS/c16-11-3-1-10(2-4-11)9-14(20)19-12-5-7-13(8-6-12)21-15(17)18/h1-8,15H,9H2,(H,19,20)	C1=CC(=CC=C1CC(=O)NC2=CC=C(C=C2)SC(F)F)Cl		chebi:22160		lincs	LSM-16586;	;formula	C15H12ClF2NOS
chebi:123680				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-tetrazolyl)acetamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	InChI=1S/C28H34F3N7O4/c1-18-12-38(19(2)16-39)27(41)11-21-10-23(33-26(40)15-37-17-32-34-35-37)8-9-24(21)42-25(18)14-36(3)13-20-4-6-22(7-5-20)28(29,30)31/h4-10,17-19,25,39H,11-16H2,1-3H3,(H,33,40)/t18-,19-,25-/m1/s1	C28H34F3N7O4	589.610	RGXHKJAVIOAWHC-MPCDZSKCSA-N				lincs	LSM-35122;	;formula	C28H34F3N7O4
chebi:69282				sodium(2R,3R,Z)-9-(2,5-dihydroxyphenyl)-3,7-dimethyl-1-((1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)non-7-en-2-yl sulfate		InChI=1S/C31H48O6S.Na/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(37-38(34,35)36)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6;/h11-12,14-15,19,23,26,28-29,32-33H,7-10,13,16-18,20H2,1-6H3,(H,34,35,36);/q;+1/p-1/b21-11-;/t23-,26+,28-,29+,31-;/m1./s1	[Na+].[H][C@@]12CC=C(C)[C@H](C[C@@H](OS([O-])(=O)=O)[C@H](C)CCC\\C(C)=C/Cc3cc(O)ccc3O)[C@@]1(C)CCCC2(C)C	C31H47NaO6S	MWESFEYZPAHLCJ-YKCGTWPASA-M	570.75600				pmid	21827183;	;formula	C31H47NaO6S
chebi:104249				N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C22H33N5O5S/c1-15-10-26(4)16(2)13-32-19-8-7-17(24-33(29,30)21-12-25(3)14-23-21)9-18(19)22(28)27(5)11-20(15)31-6/h7-9,12,14-16,20,24H,10-11,13H2,1-6H3/t15-,16-,20+/m0/s1	SSHPSTSVPAJXGJ-TWOQFEAHSA-N	479.595	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)C	C22H33N5O5S		chebi:24995		lincs	LSM-15614;	;formula	C22H33N5O5S
chebi:67031				lipoxin B4(1-)		5S,14R,15S-8-cis-lipoxin B(1-)	UXVRTOKOJOMENI-WLPVFMORSA-M	lipoxin B4 anion	5(S),14(R)-lipoxin B4(1-)	351.45710	lipoxin B4	(5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate	CCCCC[C@H](O)[C@H](O)\\C=C\\C=C\\C=C/C=C/[C@@H](O)CCCC([O-])=O	InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1	(5S,14R,6E,8Z,10E,12E,15S)-5,14,15-trihydroxy-6,8,10,12-eicosatetraenoate	C20H31O5	(5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyeicosa-6,8,10,12-tetraenoate		chebi:59835	chebi:67022		formula	C20H31O5
chebi:66940				fructosylglycinate		YGUYJMQMTNJNFS-LPBLVHEISA-M	236.19930	[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)CNCC([O-])=O	InChI=1S/C8H15NO7/c10-3-5(12)8(16)7(15)4(11)1-9-2-6(13)14/h5,7-10,12,15-16H,1-3H2,(H,13,14)/p-1/t5-,7-,8-/m1/s1	C8H14NO7		chebi:63790		formula	C8H14NO7
chebi:15529		chebi:6356	chebi:14499	chebi:25008		lactoyl-CoA		839.59806	alpha-hydroxypropionyl coenzyme A	Lactoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	2-hydroxypropionyl CoA	VIWKEBOLLIEAIL-FBMOWMAESA-N	C24H40N7O18P3S	alpha-hydroxypropionyl CoA	2-hydroxypropanoyl CoA	alpha-hydroxypropanoyl coenzyme A	2-hydroxypropanoyl coenzyme A	CC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	S-(2-hydroxypropanoyl)coenzyme A	InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12?,13-,16-,17-,18+,22-/m1/s1	alpha-hydroxypropanoyl CoA		chebi:62618		cas	1926-57-4;	;um-bbd_compid	c0151;	;kegg	C00827;	;pmid	4055736;	;formula	C24H40N7O18P3S
chebi:15172				tRNA(Asx)				chebi:17843		
chebi:93118				eicosa-11,14,17-trienoic acid		CCC=CCC=CCC=CCCCCCCCCCC(=O)O	InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)	306.484	AHANXAKGNAKFSK-UHFFFAOYSA-N	C20H34O2		chebi:15904		lincs	LSM-3427;	;formula	C20H34O2
chebi:46502		chebi:30518	chebi:46497		tungstate		InChI=1S/4O.W/q;;2*-1;	wolframate	PBYZMCDFOULPGH-UHFFFAOYSA-N	tetraoxidotungstate(VI)	tungstate	247.83760	tetraoxidotungstate(2-)	O4W	[WO4](2-)	TUNGSTATE(VI)ION	[O-][W]([O-])(=O)=O	Wolframat				cas	14311-52-5;	;pdbechem	WO4;	;gmelin	2540;	;molbase	529;	;formula	O4W	247.83760
chebi:93810				LSM-4337		InChI=1S/C19H20O7/c1-8-5-11(21)14-17(24,6-8)7-12(22)19-16(26-19)13-9(3-2-4-10(13)20)15(23)18(14,19)25/h2-4,8,12,14,16,20,22,24-25H,5-7H2,1H3	C19H20O7	CC1CC(=O)C2C(C1)(CC(C34C2(C(=O)C5=C(C3O4)C(=CC=C5)O)O)O)O	FXOBIDROVMXPBW-UHFFFAOYSA-N	360.359				lincs	LSM-4337;	;formula	C19H20O7
chebi:58906				sphingosine-1-phosphocholine(1+)		465.62730	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])COP([O-])(=O)OCC[N+](C)(C)C	(2S,3R,4E)-2-azaniumyl-3-hydroxyoctadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	C23H50N2O5P	sphingosylphosphorylcholine(1+)	JLVSPVFPBBFMBE-HXSWCURESA-O	InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1		chebi:85171		formula	C23H50N2O5P
chebi:74325				2-[1-(p-chlorophenyl)ethyl]-4,6-dinitrophenol		DNP-19	2-[1-(4-chlorophenyl)ethyl]-4,6-dinitrophenol	C14H11ClN2O5	MOZUMFSUQQHSCO-UHFFFAOYSA-N	322.70100	InChI=1S/C14H11ClN2O5/c1-8(9-2-4-10(15)5-3-9)12-6-11(16(19)20)7-13(14(12)18)17(21)22/h2-8,18H,1H3	CC(c1ccc(Cl)cc1)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O				pmid	8702865;	;formula	C14H11ClN2O5
chebi:74353				aclacinomycin A(1+)		CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC	C42H54NO15	USZYSDMBJDPRIF-SVEJIMAYSA-O	InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1	812.87590	(1S,3R,4R)-3-ethyl-3,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6S)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-alpha-L-lyxo-hexopyranosyl}-3-(dimethylazaniumyl)-alpha-L-lyxo-hexopyranoside				pmid	12878604;	;formula	C42H54NO15;	;metacyc	CPD-12960
chebi:84058				ophthalmic acid		C11H19N3O6	JCMUOFQHZLPHQP-BQBZGAKWSA-N	289.28510	N-{(2S)-1-[(carboxymethyl)amino]-1-oxobutan-2-yl}-L-glutamine	InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1	CC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O				wikipedia	Ophthalmic_acid;	;hmdb	HMDB05765;	;formula	C11H19N3O6;	;cas	495-27-2;	;pmid	637852	23632663	24969468	21176868;	;reaxys	1716274
chebi:32032				Potassium gluconate		Potassium gluconate	C6H11O7.K				cas	299-27-4;	;kegg	D01298;	;formula	C6H11O7.K
chebi:72884				cardiolipin 66:4(2-)		CL 66:4	C75H136O17P2		chebi:62237		pmid	19656950;	;formula	C75H136O17P2
chebi:69759				7-epi-5-O-benzoyl-5-deacetylperitassine A		InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(57-24(5)47)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(56-23(4)46)29-33(60-38(51)27-14-11-10-12-15-27)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3/t20-,21-,29+,31-,32-,33+,34-,35+,36-,40-,41-,42-,43-/m0/s1	867.84510	[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(=O)c5ccccc5)[C@@]3([H])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O	C43H49NO18	DPTIBNOQWFLHCG-MTYDRNGTSA-N		chebi:37668		pmid	21634414;	;formula	C43H49NO18
chebi:125864				1-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		InChI=1S/C33H35FN4O6S/c1-21-18-38(22(2)20-39)32(40)27-11-7-13-29(36-33(41)35-28-12-6-9-23-8-4-5-10-26(23)28)31(27)44-30(21)19-37(3)45(42,43)25-16-14-24(34)15-17-25/h4-17,21-22,30,39H,18-20H2,1-3H3,(H2,35,36,41)/t21-,22-,30-/m1/s1	LHUPWNMUDNKYCT-NPKFRGRUSA-N	634.720	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)F)[C@H](C)CO	C33H35FN4O6S				lincs	LSM-37431;	;formula	C33H35FN4O6S
chebi:97652				N-[(2S,3S,6R)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-fluorobenzamide		InChI=1S/C17H21FN2O4/c1-20(2)16(22)9-13-7-8-14(15(10-21)24-13)19-17(23)11-3-5-12(18)6-4-11/h3-8,13-15,21H,9-10H2,1-2H3,(H,19,23)/t13-,14-,15+/m0/s1	336.359	CN(C)C(=O)C[C@@H]1C=C[C@@H]([C@H](O1)CO)NC(=O)C2=CC=C(C=C2)F	AKLLRXAVVXEIMF-SOUVJXGZSA-N	C17H21FN2O4				lincs	LSM-9031;	;formula	C17H21FN2O4
chebi:5850				INF271		ISADADAHPHHLEM-UHFFFAOYSA-N	COc1ccccc1NC(=O)Nc1ccc2ccccc2c1	INF271	InChI=1S/C18H16N2O2/c1-22-17-9-5-4-8-16(17)20-18(21)19-15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3,(H2,19,20,21)	C18H16N2O2	292.333				kegg	C11163;	;formula	C18H16N2O2
chebi:87504				(2Z,4Z)-2-hydroxyhepta-2,4-dienedioate		(2Z,4Z)-2-hydroxyhepta-2,4-diene-1,7-dioate	C(=C/C=C(/C([O-])=O)\\O)/CC([O-])=O	(2Z,4Z)-2-hydroxyhepta-2,4-dienedioate	C7H6O5	170.120	InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-3,8H,4H2,(H,9,10)(H,11,12)/p-2/b2-1-,5-3-	ZBCBETMBSDTINL-NWJCXACMSA-L		chebi:28965	chebi:133492		reaxys	5866185;	;formula	C7H6O5
chebi:39111				(Z,S)-pyrethrolone		IVGYSSJKFLEVIX-LWTINBJPSA-N	C11H14O2	178.22766	(4S)-4-hydroxy-3-methyl-2-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-one	InChI=1S/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3/b5-4-/t10-/m0/s1	CC1=C(C\\C=C/C=C)C(=O)C[C@@H]1O		chebi:39110		beilstein	2555216;	;formula	C11H14O2
chebi:36441				3H-xanthene		C1C=CC2=Cc3ccccc3OC2=C1	182.21790	InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-3,5-9H,4H2	WANKCLVBRDARAX-UHFFFAOYSA-N	C13H10O	3H-xanthene		chebi:36440		formula	C13H10O
chebi:57915				L-gamma-glutamyl-D-alaninate(1-)		InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-1/t4-,5+/m1/s1	WQXXXVRAFAKQJM-UHNVWZDZSA-M	L-gamma-glutamyl-D-alaninate anion	C[C@@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O	(2S)-2-azaniumyl-5-{[(1R)-1-carboxylatoethyl]amino}-5-oxopentanoate	C8H13N2O5	217.19920	(2S)-2-ammonio-5-{[(1R)-1-carboxylatoethyl]amino}-5-oxopentanoate	gamma-L-glutamyl-D-alanine				formula	C8H13N2O5
chebi:38543				1,2,3,4,6-pentathiepane		188.38316	C2H4S5	C1SCSSSS1	InChI=1S/C2H4S5/c1-3-2-5-7-6-4-1/h1-2H2	VUWWZQBBXCOVBJ-UHFFFAOYSA-N	1,2,3,4,6-pentathiepane				formula	C2H4S5
chebi:129519				3-cyclohexyl-1-[[(2S,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C25H40N4O4	LUEDFXFVYWVEMN-NJNPRVFISA-N	InChI=1S/C25H40N4O4/c1-17-14-29(18(2)16-30)24(31)20-12-9-13-21(27(3)4)23(20)33-22(17)15-28(5)25(32)26-19-10-7-6-8-11-19/h9,12-13,17-19,22,30H,6-8,10-11,14-16H2,1-5H3,(H,26,32)/t17-,18+,22+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	460.610		chebi:23665		lincs	LSM-41070;	;formula	C25H40N4O4
chebi:113240				1-(2-methyl-1H-indol-3-yl)-2-(2-thiazolylamino)ethanone		CC1=C(C2=CC=CC=C2N1)C(=O)CNC3=NC=CS3	271.339	InChI=1S/C14H13N3OS/c1-9-13(10-4-2-3-5-11(10)17-9)12(18)8-16-14-15-6-7-19-14/h2-7,17H,8H2,1H3,(H,15,16)	YYPROXBGTVQYNC-UHFFFAOYSA-N	C14H13N3OS				lincs	LSM-24651;	;formula	C14H13N3OS
chebi:5845				IAARh123		632.386	IAARh123	COC(=O)c1ccccc1-c1c2ccc(NC(=O)c3ccc(N=[N+]=[N-])c([125I])c3O)cc2oc2cc(=[NH2+])ccc12	[125I]Iodoaryl azido-rhodamine 123	C28H19IN5O5	WFZQGPPPBBWCIP-FRTDBYGKSA-O	InChI=1S/C28H18IN5O5/c1-38-28(37)17-5-3-2-4-16(17)24-18-8-6-14(30)12-22(18)39-23-13-15(7-9-19(23)24)32-27(36)20-10-11-21(33-34-31)25(29)26(20)35/h2-13,30,35H,1H3,(H,32,36)/p+1/i29-2				kegg	C11599;	;formula	C28H19IN5O5
chebi:72187				phosphatidylserine O-34:4(1-)		PS O-34:4	phosphatidylserine(O-34:4)	PS(O-34:4)	740.9668	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	C40H71NO9P		chebi:68490		formula	C40H71NO9P
chebi:122971				1-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-fluorophenyl)urea		C1COCCN1C(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)F	485.506	FIOSTBRHNPGFJR-YWWGLXIYSA-N	InChI=1S/C25H28FN3O6/c26-15-1-3-16(4-2-15)27-25(32)28-17-5-6-21-19(11-17)20-12-18(34-22(14-30)24(20)35-21)13-23(31)29-7-9-33-10-8-29/h1-6,11,18,20,22,24,30H,7-10,12-14H2,(H2,27,28,32)/t18-,20-,22-,24+/m1/s1	C25H28FN3O6				lincs	LSM-34414;	;formula	C25H28FN3O6
chebi:103665				4-(dimethylamino)-N-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C32H55N5O6	AIBBTECRVWULHH-RGYUWNBKSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	605.810	InChI=1S/C32H55N5O6/c1-22(2)33-32(41)34-26-14-15-28-27(18-26)31(40)37(24(4)21-38)19-23(3)29(42-17-10-9-12-25(5)43-28)20-36(8)30(39)13-11-16-35(6)7/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H2,33,34,41)/t23-,24-,25+,29+/m0/s1		chebi:24995		lincs	LSM-15009;	;formula	C32H55N5O6
chebi:77562				3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine		C21H22Cl2FN5O	3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine	450.33700	CC(Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl	KTEIFNKAUNYNJU-UHFFFAOYSA-N	InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)		chebi:35618	chebi:23697		formula	C21H22Cl2FN5O
chebi:96051				N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-pyridinecarboxamide		499.624	C26H33N3O5S	InChI=1S/C26H33N3O5S/c1-18(2)6-7-21-8-9-25-23(14-21)34-24(16-28(5)26(31)22-10-12-27-13-11-22)19(3)15-29(20(4)17-30)35(25,32)33/h8-14,18-20,24,30H,15-17H2,1-5H3/t19-,20-,24+/m1/s1	YTUJKVHLLCOJEP-REHUZNOOSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@H]1CN(C)C(=O)C3=CC=NC=C3)[C@H](C)CO		chebi:25529		lincs	LSM-7430;	;formula	C26H33N3O5S
chebi:111841				2-methoxy-N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C21H33N3O5	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C21H33N3O5/c1-14-10-23(3)15(2)12-29-18-8-7-16(22-20(25)13-27-5)9-17(18)21(26)24(4)11-19(14)28-6/h7-9,14-15,19H,10-13H2,1-6H3,(H,22,25)/t14-,15+,19+/m0/s1	GMHRVVGQOPSCBZ-QMTMVMCOSA-N	407.505		chebi:24995		lincs	LSM-23254;	;formula	C21H33N3O5
chebi:109562				[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]hydrazine		C1=CC(=NC2=C1C(=CC(=N2)C(F)(F)F)C(F)(F)F)NN	ZYGWFTGHRLCDGP-UHFFFAOYSA-N	C10H6F6N4	InChI=1S/C10H6F6N4/c11-9(12,13)5-3-6(10(14,15)16)18-8-4(5)1-2-7(19-8)20-17/h1-3H,17H2,(H,18,19,20)	296.172				lincs	LSM-20990;	;formula	C10H6F6N4
chebi:115474				5-(4-nitrophenyl)-3-phenyl-1H-imidazole-2-thione		C1=CC=C(C=C1)N2C=C(NC2=S)C3=CC=C(C=C3)[N+](=O)[O-]	InChI=1S/C15H11N3O2S/c19-18(20)13-8-6-11(7-9-13)14-10-17(15(21)16-14)12-4-2-1-3-5-12/h1-10H,(H,16,21)	ZCEPBEJOXQFEHJ-UHFFFAOYSA-N	297.333	C15H11N3O2S				lincs	LSM-26931;	;formula	C15H11N3O2S
chebi:82607				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		ganglioside GD1alpha	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-alpha-N-acetylneuraminosyl-(2->6)-N-acetyl-beta-D-galactosaminyl-(1->4)- beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)2 (Cer)1	GD1a	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	C67H113N4O39R	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-alpha-N-acetylneuraminosyl-(2->6)-N-acetyl-beta-D-galactosaminyl-(1->4)- beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine		chebi:36543		kegg	G00127;	;pmid	24449473	25062498;	;formula	C67H113N4O39R
chebi:130241				N-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC5=C(C=C4)OCO5	C37H53N3O7	InChI=1S/C37H53N3O7/c1-25-20-40(26(2)23-41)37(43)31-19-30(38-36(42)29-11-6-5-7-12-29)14-16-32(31)47-27(3)10-8-9-17-44-35(25)22-39(4)21-28-13-15-33-34(18-28)46-24-45-33/h13-16,18-19,25-27,29,35,41H,5-12,17,20-24H2,1-4H3,(H,38,42)/t25-,26+,27+,35+/m0/s1	651.834	VMFBELCAXNXFGD-OSESMHQUSA-N		chebi:24995		lincs	LSM-41790;	;formula	C37H53N3O7
chebi:34782				Hatomasterol		Hatomasterol	430.664	CC(C)C(C)\\C=C\\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@]45C[C@@]4(CC[C@H](O)C5)[C@H]3CC[C@]12C	InChI=1S/C28H46O3/c1-16(2)17(3)6-7-18(4)20-8-9-21-23-22(11-12-26(20,21)5)27-13-10-19(29)14-28(27,15-27)25(31)24(23)30/h6-7,16-25,29-31H,8-15H2,1-5H3/b7-6+/t17?,18-,19+,20-,21+,22+,23+,24+,25-,26-,27+,28-/m1/s1	C28H46O3	CREDXYMKNYHUGY-DEEMEZQZSA-N				kegg	C14160;	;formula	C28H46O3
chebi:28021		chebi:7293	chebi:21733		N-guanylhistamine		NC(=N)NCCc1c[nH]cn1	C6H12N5	N-guanylhistamine	SDMTWUOOTPJPAH-UHFFFAOYSA-N	153.185	N-Guanylhistamine	InChI=1S/C6H11N5/c7-6(8)10-2-1-5-3-9-4-11-5/h3-4H,1-2H2,(H,9,11)(H4,7,8,10)				cas	18431-51-1;	;kegg	C07454;	;formula	C6H12N5
chebi:72428				phosphatidylcholine 46:0		PC 46:0	PC(46:0)	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	C54H108NO8P	GPCho(46:0)	phosphatidylcholine(46:0)		chebi:57643		formula	C54H108NO8P
chebi:39490				4-\{1-methyl-2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl\}-N-[(1S)-1-phenylethyl]pyrimidin-2-amine		QICPQLFMWYQJGX-SFHVURJKSA-N	InChI=1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1	4-{1-methyl-2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl}-N-[(1S)-1-phenylethyl]pyrimidin-2-amine	4-[5-[2-(1-PHENYL-ETHYLAMINO)-PYRIMIDIN-4-YL]-1-METHYL-4-(3-TRIFLUOROMETHYLPHENYL)-1H-IMIDAZOL-2-YL]-PIPERIDINE	[H]N(c1nc([H])c([H])c(n1)-c1c(nc(n1C([H])([H])[H])C1([H])C([H])([H])C([H])([H])N([H])C([H])([H])C1([H])[H])-c1c([H])c([H])c([H])c(c1[H])C(F)(F)F)[C@]([H])(c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])[H]	506.56551	C28H29F3N6				pdbechem	084;	;formula	C28H29F3N6
chebi:108881				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CNC)[C@H](C)CO	CHBVISFKEYYRMC-CLCXKQKWSA-N	InChI=1S/C21H31N5O5S/c1-14-10-26(15(2)12-27)21(28)8-16-7-17(5-6-18(16)31-19(14)9-22-3)24-32(29,30)20-11-25(4)13-23-20/h5-7,11,13-15,19,22,24,27H,8-10,12H2,1-4H3/t14-,15-,19+/m1/s1	C21H31N5O5S	465.568		chebi:35358		lincs	LSM-20280;	;formula	C21H31N5O5S
chebi:28509		chebi:9990	chebi:27293		chloroethene		VC	cloruro de vinilo	monochloroethylene	chlorure de vinyle	BZHJMEDXRYGGRV-UHFFFAOYSA-N	cloroetileno	Chloroethylene	chloroethene	62.49792	C2H3Cl	monochloroethene	ClC=C	Vinyl chloride	InChI=1S/C2H3Cl/c1-2-3/h2H,1H2	Vinylchlorid	ethylene monochloride	monovinyl chloride				wikipedia	Chloroethene;	;beilstein	1731576;	;kegg	C06793;	;gmelin	100541;	;formula	C2H3Cl;	;um-bbd_compid	c0358;	;cas	75-01-4;	;reaxys	1731576;	;pmid	18678006	15989139
chebi:70121				deoxyflindissone		InChI=1S/C30H46O2/c1-19(2)16-21-17-20(18-32-21)22-10-14-30(7)24-8-9-25-27(3,4)26(31)12-13-28(25,5)23(24)11-15-29(22,30)6/h8,16,20-23,25H,9-15,17-18H2,1-7H3/t20-,21+,22+,23+,25+,28-,29+,30-/m1/s1	WAGHSYJXJAHWPX-LLUYJYKPSA-N	21,23-epoxytirucalla-7,24-diene-3-one	C30H46O2	438.68500	CC(C)=C[C@H]1C[C@H](CO1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	(13alpha,14beta,17alpha,20S,23R)-21,23-epoxylanosta-7,24-dien-3-one		chebi:36130		pmid	21182258;	;formula	C30H46O2;	;reaxys	6745652
chebi:60470				6-hydroxy-FAD(3-)		RUQAFCODKUVPLP-OKXKTURISA-K	Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3nc(=O)[n-]c(=O)c3nc2c(O)c1C	6-HO-FAD(3-)	C27H30N9O16P2	798.52530	InChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-38,40-42H,4-6H2,1-2H3,(H6,28,29,30,33,34,39,43,44,45,46,47,48)/p-3/t12-,13+,14+,19-,20+,21+,26+/m0/s1	6-HO-FAD trianion	6-OH-FAD(3-)	6-hydroxy-FAD	6-hydroxy-FAD trianion	6-OH-FAD trianion				formula	C27H30N9O16P2
chebi:5648				Helminthosporol		InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h7,9,11,13-14,17H,5-6,8H2,1-4H3	JNDNSKMAFGPBFU-UHFFFAOYSA-N	C15H24O2	CC(C)C1CCC2(C)C(CO)C1C(C=O)=C2C	Helminthosporol	236.350		chebi:15734		cas	1619-29-0;	;kegg	C09678;	;knapsack	C00003141;	;formula	C15H24O2
chebi:94451				4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxy-2-oxanyl]oxy]-3-[[(3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxy]-2-hydroxycyclohexyl]-2-hydroxybutanamide		C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)C(CCN)O)O)OC2[C@@H](C([C@H](O2)CO)O)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N	XEQLFNPSYWZPOW-KMFMAWCJSA-N	555.577	C21H41N5O12	InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/t6-,7+,8?,9+,10+,11+,12-,13+,14?,15+,16+,17+,18+,20?,21?/m0/s1				lincs	LSM-5166;	;formula	C21H41N5O12
chebi:96329				N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		538.683	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO	C24H34N4O6S2	InChI=1S/C24H34N4O6S2/c1-17(2)7-8-20-9-10-23-21(11-20)34-22(18(3)12-28(19(4)15-29)35(23,30)31)13-27(6)36(32,33)24-14-26(5)16-25-24/h9-11,14,16-19,22,29H,12-13,15H2,1-6H3/t18-,19-,22+/m0/s1	MFJAJISBYJYJML-CNNODRBYSA-N		chebi:35618		lincs	LSM-7708;	;formula	C24H34N4O6S2
chebi:107658				7-hydroxy-3-(3-hydroxy-2,4-dimethoxyphenyl)-1-benzopyran-4-one		COC1=C(C(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)OC)O	C17H14O6	InChI=1S/C17H14O6/c1-21-13-6-5-10(17(22-2)16(13)20)12-8-23-14-7-9(18)3-4-11(14)15(12)19/h3-8,18,20H,1-2H3	314.290	WDHLJEOPUWGKKG-UHFFFAOYSA-N				lincs	LSM-19037;	;formula	C17H14O6
chebi:58408				penicillin N(1-)		[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O	(2S,5R,6R)-6-{[(5R)-5-ammonio-5-carboxylatopentanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	penicillin N anion	InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t6-,8-,9+,11-/m1/s1	358.39000	penicillin N	MIFYHUACUWQUKT-GPUHXXMPSA-M	6beta-[(5R)-5-ammonio-5-carboxylatopentanamido]-2,2-dimethylpenam-3alpha-carboxylate	C14H20N3O6S		chebi:51356		formula	C14H20N3O6S
chebi:83703				monothioglycerolipid		thioglycerolipids	thioglycerolipid	monothioglycerolipids		chebi:33308		formula	
chebi:102941				1-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C22H36N4O4	InChI=1S/C22H36N4O4/c1-14(2)23-22(28)24-17-8-9-18-19(10-17)30-13-16(4)25(5)11-15(3)20(29-7)12-26(6)21(18)27/h8-10,14-16,20H,11-13H2,1-7H3,(H2,23,24,28)/t15-,16+,20+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C	AADVJQLQUVDEBP-GUXCAODWSA-N	420.546		chebi:24995		lincs	LSM-14287;	;formula	C22H36N4O4
chebi:78659				(S)-edelfosine		3-octadecyl-2-methyl-sn-glycero-1-phosphocholine	523.72630	(2S)-2-methoxy-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	InChI=1S/C27H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h27H,6-26H2,1-5H3/t27-/m0/s1	CCCCCCCCCCCCCCCCCCOC[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)OC	MHFRGQHAERHWKZ-MHZLTWQESA-N	C27H58NO6P		chebi:78652		reaxys	6376410;	;formula	C27H58NO6P
chebi:97766				N-[(2R,4aR,12aR)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide		C28H30FN5O5	CC1=NN(C=C1NC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=CC(=CC=C5)F)C(=O)N3C)C	LLFGMIFPADLUOD-XRODADMRSA-N	InChI=1S/C28H30FN5O5/c1-16-22(14-33(2)32-16)31-26(35)13-20-8-9-23-25(39-20)15-38-24-10-7-19(12-21(24)28(37)34(23)3)30-27(36)17-5-4-6-18(29)11-17/h4-7,10-12,14,20,23,25H,8-9,13,15H2,1-3H3,(H,30,36)(H,31,35)/t20-,23-,25+/m1/s1	535.568				lincs	LSM-9145;	;formula	C28H30FN5O5
chebi:74183				N-tetradecanoyl-15-methylhexadecasphing-4-enine		InChI=1S/C31H61NO3/c1-4-5-6-7-8-9-10-14-17-20-23-26-31(35)32-29(27-33)30(34)25-22-19-16-13-11-12-15-18-21-24-28(2)3/h22,25,28-30,33-34H,4-21,23-24,26-27H2,1-3H3,(H,32,35)/b25-22+/t29-,30+/m0/s1	CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	RGTWLHAAJNNFOH-ARFOBUDLSA-N	495.82090	C31H61NO3	N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]tetradecanamide		chebi:70846		formula	C31H61NO3
chebi:88874				beta-Bourbonene		1-methyl-5-methylidene-8-(propan-2-yl)tricyclo[5.3.0.0²,⁶]decane	204.352	InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h9,11-14H,3,5-8H2,1-2,4H3	beta-bourbenene	b-Bourbonene	(-)-beta-bourbonene	YIRAHEODBQONHI-UHFFFAOYSA-N	CC(C)C1CCC2(C)C3CCC(=C)C3C12	beta-bourbonene	C15H24				cas	5208-59-3;	;hmdb	HMDB38155;	;pmid	24421258;	;formula	C15H24;	;knapsack	C00021884
chebi:71093				N-nonadecanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		C42H83NO9	1-O-beta-D-glucosyl-4-hydroxy-15-methyl-N-nonadecanoylhexadecasphinganine	CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	GNDAWRIPFRTTPN-XCGRTIOMSA-N	746.10970	InChI=1S/C42H83NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-27-30-37(46)43-34(32-51-42-41(50)40(49)39(48)36(31-44)52-42)38(47)35(45)29-26-23-20-18-17-19-22-25-28-33(2)3/h33-36,38-42,44-45,47-50H,4-32H2,1-3H3,(H,43,46)/t34-,35+,36+,38-,39+,40-,41+,42+/m0/s1		chebi:70814		formula	C42H83NO9
chebi:33134				1H-phosphole		84.05626	c1cc[pH]c1	C4H5P	1H-phosphole	DJMUYABFXCIYSC-UHFFFAOYSA-N	phosphole	InChI=1S/C4H5P/c1-2-4-5-3-1/h1-5H	1H-phospholeaindene		chebi:47849		cas	288-01-7;	;beilstein	969375;	;gmelin	1124172;	;formula	C4H5P
chebi:129544				3-cyclohexyl-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		InChI=1S/C27H43N5O5/c1-17(2)28-26(35)29-21-11-12-23-22(13-21)25(34)32(19(4)16-33)14-18(3)24(37-23)15-31(5)27(36)30-20-9-7-6-8-10-20/h11-13,17-20,24,33H,6-10,14-16H2,1-5H3,(H,30,36)(H2,28,29,35)/t18-,19-,24+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	C27H43N5O5	ZJSYKXMVEOUFIY-AXHZCLLHSA-N	517.662		chebi:35618		lincs	LSM-41095;	;formula	C27H43N5O5
chebi:59778				8-chlorotheophylline(1-)		8-chloro-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-ide	8-chlorotheophylline anion	C7H6ClN4O2	Cn1c2nc(Cl)[n-]c2c(=O)n(C)c1=O	1,3-dimethyl-8-chloroxanthine(1-)	213.60100	InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10,13)/p-1	1,3-dimethyl-8-chloroxanthine anion	NBLOJVMYLSLJSB-UHFFFAOYSA-M				beilstein	3678329;	;reaxys	3678329;	;formula	C7H6ClN4O2
chebi:15405		chebi:18482	chebi:131	chebi:10768		(-)-endo-fenchol		1,3,3-trimethyl-2-norbornanol	alpha-fenchyl alcohol	CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1O	154.24932	2-Fenchanol	C10H18O	endo-alpha-fenchol	InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1	(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol	endo-fenchol	(1S,2S,4R)-endo-fenchol	(-)-endo-Fenchol	Fenchyl alcohol	(1S,2-endo)-1,3,3-trimethylnorbornan-2-ol	alpha-fenchol	IAIHUHQCLTYTSF-MRTMQBJTSA-N				beilstein	2038083	3648192;	;kegg	C02344;	;hmdb	HMDB34932;	;formula	C10H18O;	;gmelin	2094057;	;lipid_maps_instance	LMPR0102120005;	;cas	1632-73-1	512-13-0;	;metacyc	CPD-685;	;pmid	22455514	20334144;	;knapsack	C00035801;	;reaxys	2038083
chebi:118698				N-cyclobutyl-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[oxo(propylamino)methyl]amino]-2-oxanyl]acetamide		InChI=1S/C16H29N3O4/c1-2-8-17-16(22)19-13-7-6-12(23-14(13)10-20)9-15(21)18-11-4-3-5-11/h11-14,20H,2-10H2,1H3,(H,18,21)(H2,17,19,22)/t12-,13+,14-/m1/s1	CCCNC(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CC(=O)NC2CCC2	327.420	YUDVUYFJPOOWEQ-HZSPNIEDSA-N	C16H29N3O4				lincs	LSM-30147;	;formula	C16H29N3O4
chebi:126089				4-[4-[(8R,9S,10R)-6-ethylsulfonyl-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		CCS(=O)(=O)N1CCCCN2[C@@H](C1)[C@@H]([C@@H]2CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)N(C)C	C26H35N3O4S	InChI=1S/C26H35N3O4S/c1-4-34(32,33)28-15-5-6-16-29-23(17-28)25(24(29)18-30)21-11-7-19(8-12-21)20-9-13-22(14-10-20)26(31)27(2)3/h7-14,23-25,30H,4-6,15-18H2,1-3H3/t23-,24-,25-/m0/s1	XKMPVOSJABXCIB-SDHOMARFSA-N	485.641				lincs	LSM-37656;	;formula	C26H35N3O4S
chebi:102980				LSM-14326		290.360	InChI=1S/C19H18N2O/c20-12-17-19(18(13-22)21-17)16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-11,17-19,21-22H,13H2/t17-,18+,19+/m0/s1	XJSDSDQJCAYADY-IPMKNSEASA-N	C19H18N2O	C1=CC=C(C=C1)C=CC2=CC=C(C=C2)[C@H]3[C@H](N[C@H]3C#N)CO				lincs	LSM-14326;	;formula	C19H18N2O
chebi:39842				N-\{2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl\}-2-[2-(1H-1,2,4-triazol-1-yl)benzyl][1,3]oxazolo[4,5-c]pyridin-4-amine		(R)-2-(2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL)-N-(2,2-DIFLUORO-2-(PIPERIDIN-2-YL)ETHYL)OXAZOLO[4,5-C]PYRIDIN-4-AMINE	C22H23F2N7O	VYJOAYZRCNHDNG-GOSISDBHSA-N	439.46141	InChI=1S/C22H23F2N7O/c23-22(24,18-7-3-4-9-26-18)12-28-21-20-17(8-10-27-21)32-19(30-20)11-15-5-1-2-6-16(15)31-14-25-13-29-31/h1-2,5-6,8,10,13-14,18,26H,3-4,7,9,11-12H2,(H,27,28)/t18-/m1/s1	N-{2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}-2-[2-(1H-1,2,4-triazol-1-yl)benzyl][1,3]oxazolo[4,5-c]pyridin-4-amine	[H]N(c1nc([H])c([H])c2oc(nc12)C([H])([H])c1c([H])c([H])c([H])c([H])c1-n1nc([H])nc1[H])C([H])([H])C(F)(F)[C@]1([H])N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]				pdbechem	382;	;formula	C22H23F2N7O
chebi:91872				7-[(4-amino-5-hydroxy-6-methyl-2-oxanyl)oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione		InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O	543.520	C27H29NO11	AOJJSUZBOXZQNB-UHFFFAOYSA-N				lincs	LSM-1799;	;formula	C27H29NO11
chebi:69511				rubiarbonol A 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside		C42H70O14	DXTJWFNCSOUXFE-FFZXTACGSA-N	(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	3beta,7beta,19alpha,28-tetrahydroxyarbor-9(11)-en-3-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside	798.99680	InChI=1S/C42H70O14/c1-19(2)21-14-23(47)35-41(7)11-8-20-28(40(41,6)12-13-42(21,35)18-45)22(46)15-26-38(3,4)27(9-10-39(20,26)5)55-37-34(32(51)30(49)25(17-44)54-37)56-36-33(52)31(50)29(48)24(16-43)53-36/h8,19,21-37,43-52H,9-18H2,1-7H3/t21-,22-,23+,24+,25+,26-,27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37-,39+,40-,41+,42+/m0/s1	CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O		chebi:22798		reaxys	22020825;	;formula	C42H70O14;	;pmid	21973054
chebi:74824				Thr-Ala		190.19710	C7H14N2O4	InChI=1S/C7H14N2O4/c1-3(7(12)13)9-6(11)5(8)4(2)10/h3-5,10H,8H2,1-2H3,(H,9,11)(H,12,13)/t3-,4+,5-/m0/s1	C[C@@H](O)[C@H](N)C(=O)N[C@@H](C)C(O)=O	TA	L-Thr-L-Ala	Threoninyl-Alanine	VPZKQTYZIVOJDV-LMVFSUKVSA-N	threonylalanine	L-threonyl-L-alanine		chebi:46761		hmdb	HMDB29054;	;reaxys	4992791;	;formula	C7H14N2O4
chebi:75001				Ins-1-P-6-Man-1-2-Ins-1-P-Cer B/B' 42:0(2-)		Inositol-P-mannose-inositol-P-ceramide B/B' 42:0(2-)	(IP)2C-B/B' 42:0(2-)	O[C@H]([*])[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O	C60H116NO25P2		chebi:75000		formula	C60H116NO25P2
chebi:89756				TG(16:0/16:0/20:4(5Z,8Z,11Z,14Z))[iso3]		TAG(16:0/16:0/20:4w6)	Tracylglycerol(16:0/16:0/20:4)	(2R)-2,3-bis(hexadecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	Tracylglycerol(52:4)	855.365	TAG(52:4)	O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC	Triacylglycerol	TAG(16:0/16:0/20:4)	Tracylglycerol(16:0/16:0/20:4n6)	InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h16,19,25-26,28,31,36,39,52H,4-15,17-18,20-24,27,29-30,32-35,37-38,40-51H2,1-3H3/b19-16-,26-25-,31-28-,39-36-/t52-/m1/s1	1-Palmitoyl-2-palmitoyl-3-arachidonoyl-glycerol	TAG(16:0/16:0/20:4n6)	FTMDHBKIGZUTJX-MRKXGPBNSA-N	Tracylglycerol(16:0/16:0/20:4w6)	TG(52:4)	C55H98O6	TG(16:0/16:0/20:4w6)	Triglyceride	TG(16:0/16:0/20:4n6)	TG(16:0/16:0/20:4)		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05363;	;metacyc	Triacylglycerols;	;formula	C55H98O6;	;pmid	20671299
chebi:83722				(S)-climbazole		(1S)-1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one	C15H17ClN2O2	CC(C)(C)C(=O)[C@H](Oc1ccc(Cl)cc1)n1ccnc1	InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3/t14-/m0/s1	292.76100	OWEGWHBOCFMBLP-AWEZNQCLSA-N		chebi:83719		formula	C15H17ClN2O2
chebi:6348				Lacinilene C 7-methyl ether		260.329	C16H20O3	InChI=1S/C16H20O3/c1-9(2)11-7-15(17)16(4,18)13-8-14(19-5)10(3)6-12(11)13/h6-9,18H,1-5H3/t16-/m1/s1	VMEKKHYIQYOLHA-MRXNPFEDSA-N	Lacinilene C 7-methyl ether	COc1cc2c(cc1C)C(=CC(=O)[C@]2(C)O)C(C)C				cas	56362-72-2;	;kegg	C09695;	;knapsack	C00003158;	;formula	C16H20O3
chebi:129880				4-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol		CC(C)(C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C)O	C21H30N2O4S	YEHATWKIPRQBPF-VAMGGRTRSA-N	InChI=1S/C21H30N2O4S/c1-21(2,25)11-10-16-6-8-17(9-7-16)20-18-14-22(28(3,26)27)12-4-5-13-23(18)19(20)15-24/h6-9,18-20,24-25H,4-5,12-15H2,1-3H3/t18-,19-,20-/m1/s1	406.541				lincs	LSM-41431;	;formula	C21H30N2O4S
chebi:106652				N-[(4S,7S,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		471.633	InChI=1S/C27H41N3O4/c1-18-14-30(15-20-7-5-6-8-20)19(2)17-34-24-12-11-22(28-26(31)21-9-10-21)13-23(24)27(32)29(3)16-25(18)33-4/h11-13,18-21,25H,5-10,14-17H2,1-4H3,(H,28,31)/t18-,19-,25-/m0/s1	C27H41N3O4	AMXKABWGEBMLDF-MHPIHPPYSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCCC4		chebi:24995		lincs	LSM-18010;	;formula	C27H41N3O4
chebi:113488				N-(2-aminophenyl)-4-[[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl-methylamino]methyl]benzamide		UVZKFWVLTKDOOG-TYPXCFOJSA-N	InChI=1S/C30H41N7O4/c1-21-15-37(22(2)19-38)29(39)9-6-14-36-17-25(33-34-36)20-41-28(21)18-35(3)16-23-10-12-24(13-11-23)30(40)32-27-8-5-4-7-26(27)31/h4-5,7-8,10-13,17,21-22,28,38H,6,9,14-16,18-20,31H2,1-3H3,(H,32,40)/t21-,22+,28-/m0/s1	C30H41N7O4	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)N=N2)[C@H](C)CO	563.692		chebi:22702		lincs	LSM-24895;	;formula	C30H41N7O4
chebi:2610				Alpinine		415.480	Alpinine	NGGOLDIRUNJLSH-GIWBLDEGSA-N	C23H29NO6	CO[C@H]1O[C@@H]2[C@H](N(C)CCc3cc(OC)c(OC)cc23)c2ccc(OC)c(OC)c12	InChI=1S/C23H29NO6/c1-24-10-9-13-11-17(26-3)18(27-4)12-15(13)21-20(24)14-7-8-16(25-2)22(28-5)19(14)23(29-6)30-21/h7-8,11-12,20-21,23H,9-10H2,1-6H3/t20-,21+,23+/m1/s1				cas	14028-90-1;	;kegg	C09331;	;knapsack	C00001800;	;formula	C23H29NO6
chebi:99181				(3R)-2-[(R)-tert-butylsulfinyl]-N-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-4-[3-(5-pyrimidinyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		C31H32FN5O3S	InChI=1S/C31H32FN5O3S/c1-31(2,3)41(40)37-18-23-14-26(30(39)35-17-22-7-4-5-10-25(22)32)36-29(28(23)27(37)11-12-38)21-9-6-8-20(13-21)24-15-33-19-34-16-24/h4-10,13-16,19,27,38H,11-12,17-18H2,1-3H3,(H,35,39)/t27-,41-/m1/s1	YBJDMCPYPJWKRF-KWAZPYRMSA-N	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CN=CN=C4)C(=O)NCC5=CC=CC=C5F	573.683				lincs	LSM-10560;	;formula	C31H32FN5O3S
chebi:48404				UDP-alpha-D-mannuronic acid		HDYANYHVCAPMJV-PCMFUMOBSA-N	C15H22N2O18P2	uridine 5'-[3-(alpha-D-mannopyranuronosyl) dihydrogen diphosphate]	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10+,11+,12-,14-/m1/s1	580.28538		chebi:17297		formula	C15H22N2O18P2
chebi:69558				egonol		3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propan-1-ol	C19H18O5	2-(1,3-benzodioxol-5-yl)-7-methoxy-5-benzofuranpropanol	InChI=1S/C19H18O5/c1-21-18-8-12(3-2-6-20)7-14-10-16(24-19(14)18)13-4-5-15-17(9-13)23-11-22-15/h4-5,7-10,20H,2-3,6,11H2,1H3	326.34320	COc1cc(CCCO)cc2cc(oc12)-c1ccc2OCOc2c1	VOLZBKQSLGCZGC-UHFFFAOYSA-N		chebi:15734	chebi:35618		patent	KR20090099899;	;hmdb	HMDB34279;	;pmid	21939219	16206040	15643559;	;formula	C19H18O5;	;reaxys	336565
chebi:104751				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C29H43N3O7S	MPJVZFHLUPPQBG-MIUQQGMZSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC	InChI=1S/C29H43N3O7S/c1-20-18-32(21(2)19-33)29(34)26-16-23(31-40(35,36)25-12-10-24(37-5)11-13-25)9-14-27(26)39-22(3)8-6-7-15-38-28(20)17-30-4/h9-14,16,20-22,28,30-31,33H,6-8,15,17-19H2,1-5H3/t20-,21-,22-,28+/m0/s1	577.735		chebi:24995		lincs	LSM-16114;	;formula	C29H43N3O7S
chebi:110116				N-[[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		506.657	C26H38N2O6S	IWCIQXTVMOHXRP-MZLICYQSSA-N	InChI=1S/C26H38N2O6S/c1-19-15-28(20(2)17-29)35(31,32)25-13-12-22(11-7-10-21-8-5-6-9-21)14-23(25)34-24(19)16-27(3)26(30)18-33-4/h12-14,19-21,24,29H,5-6,8-10,15-18H2,1-4H3/t19-,20-,24+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@@H]1CN(C)C(=O)COC)[C@@H](C)CO		chebi:35618		lincs	LSM-21543;	;formula	C26H38N2O6S
chebi:66144				kidjoranin-3-O-alpha-diginopyranosyl-(1->4)-beta-cymaropyranoside		LDOSJSVSRRNOHL-PGSCOJJMSA-N	798.95530	kidjoranin glycoside	InChI=1S/C44H62O13/c1-25-38(47)31(51-6)22-37(53-25)57-39-26(2)54-36(23-32(39)52-7)55-30-16-17-40(4)29(21-30)15-18-43(49)33(40)24-34(56-35(46)14-13-28-11-9-8-10-12-28)41(5)42(48,27(3)45)19-20-44(41,43)50/h8-15,25-26,30-34,36-39,47-50H,16-24H2,1-7H3/b14-13+/t25-,26+,30-,31-,32-,33+,34+,36-,37-,38+,39+,40-,41+,42+,43-,44+/m0/s1	(3beta,12beta,14beta,17alpha)-3-{[2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-lyxo-hexopyranosyl)-3-O-methyl-beta-D-ribo-hexopyranosyl]oxy}-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3-phenylprop-2-enoate	C44H62O13	[H][C@@]1(C[C@H](OC)[C@H](O[C@@]2([H])C[C@H](OC)[C@H](O)[C@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]1(O)[C@]2([H])C[C@@H](OC(=O)\\C=C\\c2ccccc2)[C@]2(C)[C@@](O)(CC[C@]12O)C(C)=O		chebi:36087	chebi:51867		pmid	18401845;	;formula	C44H62O13;	;reaxys	15851978
chebi:70297				Yungensin D		DPDVRLNGFWFYRI-LTGZKZEYSA-N	InChI=1S/C35H46O8/c1-9-11-26(37)28-30(39)23(15-14-20(4)5)29(38)24(31(28)40)18-25-32(41)27(22(7)36)34(43)35(8,33(25)42)17-16-21(6)13-10-12-19(2)3/h12,14,16,38-40,42-43H,9-11,13,15,17-18H2,1-8H3/b21-16+	CCCC(=O)c1c(O)c(CC=C(C)C)c(O)c(CC2=C(O)C(C)(C\\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c1O	C35H46O8	2-{[2,4,6-trihydroxy-5-(3-methyl-2-butenyl)-3-butanoylphenyl]methyl}-3,5-dihydroxy-4-methyl-4-(3,7-dimethyl-2,6-octadienyl)-6-acetyl-2,5-cyclohexadien-1-one	594.73490		chebi:33308		pmid	21043474;	;formula	C35H46O8
chebi:51890				alpha-substituted cyanoacetate ester		alpha-cyanoacetates	alpha-substituted cyanoacetate esters		chebi:51888		
chebi:27822		chebi:19467	chebi:1016		2-aminobenzimidazole		133.15070	JWYUFVNJZUSCSM-UHFFFAOYSA-N	InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)	1H-benzimidazol-2-amine	C7H7N3	2-Iminobenzimidazoline	Nc1nc2ccccc2[nH]1	2-Aminobenzimidazole	Benzimidazol-2-ylamine				cas	934-32-7;	;pdbechem	AX7;	;kegg	C10901;	;formula	C7H7N3;	;beilstein	116525;	;pmid	22076761	22958065	22488868	24098350;	;reaxys	116525
chebi:89186				2-Ethyl-4-methyl-1-pentanol		QCHSJPKDWOFACC-UHFFFAOYSA-N	OCC(CC(C)C)CC	InChI=1S/C8H18O/c1-4-8(6-9)5-7(2)3/h7-9H,4-6H2,1-3H3	2-ethyl-4-methylpentan-1-ol	130.228	2-Ethyl-4-methylpentanol	2-Ethylisohexanol	C8H18O	2-Ethyl-4-methylpentan-1-ol		chebi:15734		cas	106-67-2;	;hmdb	HMDB13818;	;formula	C8H18O
chebi:67881				trans-(2R/S)-2,4-diethyl-2,5-dimethyl-1,3-dioxolane		CC[C@@H]1OC(C)(CC)O[C@H]1C	DYKULMLBPARQTH-JVIMKECRSA-N	C9H18O2	InChI=1S/C9H18O2/c1-5-8-7(3)10-9(4,6-2)11-8/h7-8H,5-6H2,1-4H3/t7-,8-,9?/m0/s1	158.23800				pmid	21486009;	;formula	C9H18O2
chebi:45223				pyridine-2-thiol		pyridine-2-thiol	2-PYRIDINETHIOL	2-pyridinylthiol	C5H5NS	InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)	WHMDPDGBKYUEMW-UHFFFAOYSA-N	Sc1ccccn1	2-pyridylthiol	2-Pyridinethiol	111.16500	2-Mercaptopyridine		chebi:82711		beilstein	105787;	;pdbechem	PYS;	;formula	C5H5NS;	;cas	73018-10-7;	;drugbank	DB03329;	;pmid	22511503	26568413	3654008	2215478;	;reaxys	105787
chebi:59278				2-acetamido-2-deoxy-alpha-L-galactopyranuronosyl-(1->3)-N-acetyl-D-quinovosamine		2-acetamido-2-deoxy-alpha-L-galactopyranuronosyl-(1->3)-2-acetamido-2,6-dideoxy-D-glucopyranose	2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-L-galactopyranosyluronic acid)-2,6-dideoxy-D-glucopyranose	422.38440	alpha-L-GalNAcA-(1->3)-D-QuiNAc	L-GalNAcA(alpha1-3)D-QuiNAc	InChI=1S/C16H26N2O11/c1-4-9(21)12(8(15(26)27-4)18-6(3)20)28-16-7(17-5(2)19)10(22)11(23)13(29-16)14(24)25/h4,7-13,15-16,21-23,26H,1-3H3,(H,17,19)(H,18,20)(H,24,25)/t4-,7+,8-,9-,10+,11+,12-,13-,15?,16-/m1/s1	(2-acetamido-2-deoxy-alpha-L-galactopyranosyluronic acid)-(1->3)-2-acetamido-2,6-dideoxy-D-glucopyranose	2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-L-galactopyranuronosyl)-2,6-dideoxy-D-glucopyranose	C16H26N2O11	C[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)C(O)=O)[C@@H]1O	XYZHKJQHXUZGSK-PTCRCJAKSA-N				pmid	1698155;	;formula	C16H26N2O11
chebi:104188				1-[4-(1H-indol-3-ylmethyl)-1-piperazinyl]-2-(2-naphthalenyloxy)ethanone		C25H25N3O2	C1CN(CCN1CC2=CNC3=CC=CC=C32)C(=O)COC4=CC5=CC=CC=C5C=C4	399.486	InChI=1S/C25H25N3O2/c29-25(18-30-22-10-9-19-5-1-2-6-20(19)15-22)28-13-11-27(12-14-28)17-21-16-26-24-8-4-3-7-23(21)24/h1-10,15-16,26H,11-14,17-18H2	KDZXBGISISNCTN-UHFFFAOYSA-N				lincs	LSM-15552;	;formula	C25H25N3O2
chebi:104051				2,2-diphenylacetic acid 1-(1-pyrrolidinyl)propan-2-yl ester		BVODEVLJXZALEU-UHFFFAOYSA-N	CC(CN1CCCC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3	InChI=1S/C21H25NO2/c1-17(16-22-14-8-9-15-22)24-21(23)20(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,17,20H,8-9,14-16H2,1H3	323.429	C21H25NO2				lincs	LSM-15409;	;formula	C21H25NO2
chebi:103721				N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide		QGQQAQHDJARTFG-FHAGJXEFSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	InChI=1S/C27H40N2O6S/c1-19-16-29(20(2)18-30)36(32,33)26-10-9-23(21-7-5-4-6-8-21)15-24(26)35-25(19)17-28(3)27(31)22-11-13-34-14-12-22/h7,9-10,15,19-20,22,25,30H,4-6,8,11-14,16-18H2,1-3H3/t19-,20-,25+/m1/s1	C27H40N2O6S	520.683		chebi:35618		lincs	LSM-15065;	;formula	C27H40N2O6S
chebi:109953				N-[[(4S,5S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		QKGFYTRNDUTRSH-VVZHRXSXSA-N	C29H37N3O6S	InChI=1S/C29H37N3O6S/c1-21-18-32(22(2)20-33)39(36,37)27-7-6-23(8-13-29(35)11-4-5-12-29)16-25(27)38-26(21)19-31(3)28(34)17-24-9-14-30-15-10-24/h6-7,9-10,14-16,21-22,26,33,35H,4-5,11-12,17-20H2,1-3H3/t21-,22+,26+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@H](C)CO	555.688		chebi:35618		lincs	LSM-21380;	;formula	C29H37N3O6S
chebi:66617				nepalensinol E		(2R,2'R,3R,3'R)-3'-(3,5-dihydroxyphenyl)-5-[(2R,3S,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)tetrahydrofuran-3-yl]-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-3,5'-bi-1-benzofuran-6,6'-diol	924.94080	C56H44O13	Oc1ccc(cc1)[C@H]1O[C@H]([C@@H]([C@@H]1c1cc(O)cc(O)c1)c1cc2[C@H]([C@@H](Oc2cc1O)c1ccc(O)cc1)c1cc2[C@H]([C@@H](Oc2cc1O)c1ccc(O)cc1)c1cc(O)cc(O)c1)c1ccc(O)cc1	InChI=1S/C56H44O13/c57-33-9-1-27(2-10-33)53-49(31-17-37(61)21-38(62)18-31)43-23-41(45(65)25-47(43)67-53)51-44-24-42(46(66)26-48(44)68-55(51)29-5-13-35(59)14-6-29)52-50(32-19-39(63)22-40(64)20-32)54(28-3-11-34(58)12-4-28)69-56(52)30-7-15-36(60)16-8-30/h1-26,49-66H/t49-,50+,51-,52-,53+,54-,55+,56+/m1/s1	LQIPZGZUEUXKIL-XLTULDRDSA-N				pmid	16508191;	;formula	C56H44O13;	;reaxys	10415756
chebi:49709		chebi:49708	chebi:13967		chlorate		InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4)/p-1	trioxidochlorate(1-)	ClO3	XTEGARKTQYYJKE-UHFFFAOYSA-M	83.45090	CHLORATE ION	chlorate	ClO3(-)	[ClO3](-)	[O-]Cl(=O)=O				cas	14866-68-3;	;pdbechem	LCO;	;gmelin	1491;	;formula	83.45090	ClO3
chebi:81430				Formimidoyl-fortimicin A		Dactimicin	VFBPKQSATYZKRX-WKEGKRRDSA-N	InChI=1S/C18H36N6O6/c1-8(20)10-5-4-9(21)18(29-10)30-16-12(22)14(26)17(28-3)13(15(16)27)24(2)11(25)6-23-7-19/h7-10,12-18,26-27H,4-6,20-22H2,1-3H3,(H2,19,23)/t8-,9+,10-,12-,13-,14-,15+,16+,17+,18+/m0/s1	C18H36N6O6	CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@@H](CC[C@H]2N)[C@H](C)N)[C@H](O)[C@@H]1N(C)C(=O)CNC=N	SF-2052	432.51500				cas	73196-97-1;	;kegg	C17979;	;formula	C18H36N6O6
chebi:123255				3-(4-ethoxyphenyl)-N-[(1-methyl-4-piperidinylidene)amino]-1H-pyrazole-5-carboxamide		InChI=1S/C18H23N5O2/c1-3-25-15-6-4-13(5-7-15)16-12-17(21-20-16)18(24)22-19-14-8-10-23(2)11-9-14/h4-7,12H,3,8-11H2,1-2H3,(H,20,21)(H,22,24)	WREKJUWZXXPTJJ-UHFFFAOYSA-N	CCOC1=CC=C(C=C1)C2=NNC(=C2)C(=O)NN=C3CCN(CC3)C	C18H23N5O2	341.408				lincs	LSM-34697;	;formula	C18H23N5O2
chebi:78843				CK-666		2-fluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide	UXRKUKRXVWJFER-UHFFFAOYSA-N	InChI=1S/C18H17FN2O/c1-12-13(14-6-3-5-9-17(14)21-12)10-11-20-18(22)15-7-2-4-8-16(15)19/h2-9,21H,10-11H2,1H3,(H,20,22)	CK666	Cc1[nH]c2ccccc2c1CCNC(=O)c1ccccc1F	CK 666	CK-0944666	296.33880	C18H17FN2O		chebi:22702		pdbechem	CKH;	;pmid	24630719	23623350;	;formula	C18H17FN2O;	;reaxys	19720234
chebi:83291				1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine		InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3	CC(CN1CCCCC1)Cc1ccc(cc1)C(C)(C)C	MGNFYQILYYYUBS-UHFFFAOYSA-N	1-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)piperidine	273.45610	C19H31N	1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine		chebi:32876		cas	67306-00-7;	;formula	C19H31N
chebi:108474				N'-[[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]-4-pyridinecarbohydrazide		InChI=1S/C20H19N5O4/c1-11-8-12(2)16(13(3)9-11)25-19(28)15(18(27)23-20(25)29)10-22-24-17(26)14-4-6-21-7-5-14/h4-10,22H,1-3H3,(H,24,26)(H,23,27,29)	C20H19N5O4	VRMVSHOHANAVAR-UHFFFAOYSA-N	CC1=CC(=C(C(=C1)C)N2C(=O)C(=CNNC(=O)C3=CC=NC=C3)C(=O)NC2=O)C	393.397				lincs	LSM-19850;	;formula	C20H19N5O4
chebi:109684				1-ethyl-3-(4-methylphenyl)sulfonylthiourea		C10H14N2O2S2	258.363	CCNC(=S)NS(=O)(=O)C1=CC=C(C=C1)C	QKXAKHONQHLDJH-UHFFFAOYSA-N	InChI=1S/C10H14N2O2S2/c1-3-11-10(15)12-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H2,11,12,15)		chebi:35358		lincs	LSM-21112;	;formula	C10H14N2O2S2
chebi:115046				2-[[5-(7-methoxy-2-benzofuranyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]-1-(4-methoxyphenyl)ethanone		435.497	COC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2CC=C)C3=CC4=C(O3)C(=CC=C4)OC	InChI=1S/C23H21N3O4S/c1-4-12-26-22(20-13-16-6-5-7-19(29-3)21(16)30-20)24-25-23(26)31-14-18(27)15-8-10-17(28-2)11-9-15/h4-11,13H,1,12,14H2,2-3H3	C23H21N3O4S	BFNRLDJAXRLKKI-UHFFFAOYSA-N		chebi:76224		lincs	LSM-26508;	;formula	C23H21N3O4S
chebi:37084				3-hydroxyisovaleric acid		AXFYFNCPONWUHW-UHFFFAOYSA-N	118.13110	CC(C)(O)CC(O)=O	3-hydroxy-3-methylbutanoic acid	3-OH-isovaleric acid	Hmb-d6	C5H10O3	beta-hydroxy-beta-methylbutyric acid	HMB	beta-Hydroxyisovaleric acid	3-hydroxy-3-methylbutyric acid	InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)	3-methyl-3-hydroxybutyric acid	3-hydroxy-isovaleric acid		chebi:35969		wikipedia	Beta-Hydroxy_beta-methylbutyric_acid;	;beilstein	1743952;	;hmdb	HMDB00754;	;formula	C5H10O3;	;lipid_maps_instance	LMFA01050396;	;cas	625-08-1;	;reaxys	1743952;	;pmid	12399279	22770225	9523856
chebi:64112				abacavir monophosphate		{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methyl dihydrogen phosphate	abacavir phosphate	InChI=1S/C14H19N6O4P/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-24-25(21,22)23/h1,4,7-10H,2-3,5-6H2,(H2,21,22,23)(H3,15,17,18,19)/t8-,10+/m1/s1	Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](COP(O)(O)=O)C=C3)c2n1	YQBOXVWMECPEJS-SCZZXKLOSA-N	abacavir 5'-phosphate	366.31220	C14H19N6O4P	abacavir 5'-monophosphate				pmid	16513094;	;formula	C14H19N6O4P;	;reaxys	8357356
chebi:62046				biotinate sulfoxide(1-)		InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-,17?/m0/s1	biotinate S-oxide	biotinate sulfoxide	C10H15N2O4S	5-[(3aS,4S,6aR)-5-oxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate	[H][C@]12CS(=O)[C@@H](CCCCC([O-])=O)[C@@]1([H])NC(=O)N2	biotin sulfoxide	D-biotin sulfoxide	KCSKCIQYNAOBNQ-YBSFLMRUSA-M	259.30200		chebi:35757		metacyc	CPD-722;	;formula	C10H15N2O4S
chebi:82096				Promecarb		C12H17NO2	CNC(=O)Oc1cc(C)cc(c1)C(C)C	InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14)	DTAPQAJKAFRNJB-UHFFFAOYSA-N	207.26890				cas	2631-37-0;	;kegg	C18956;	;formula	C12H17NO2
chebi:73938				(3S)-3-hydroxy-L-arginine(1+)		VIDUVSPOWYVZIC-IMJSIDKUSA-O	NC(=[NH2+])NCC[C@H](O)[C@H]([NH3+])C([O-])=O	191.20830	InChI=1S/C6H14N4O3/c7-4(5(12)13)3(11)1-2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/p+1/t3-,4-/m0/s1	5-{[amino(iminio)methyl]amino}-2-azaniumyl-2,4,5-trideoxy-L-erythro-pentonate	(2S,3S)-hydroxyarginine	C6H15N4O3	(3S)-3-hydroxy-L-argininium				pmid	15368582;	;formula	C6H15N4O3
chebi:59486				beta-D-Glcp-(1->4)-L-alpha-D-Hepp		[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H](O[C@@]2([C@H](CO)O)[H])O)O)O	beta-D-glucopyranosyl-(1->4)-L-glycero-alpha-D-manno-heptopyranose	C13H24O12	4-O-beta-D-glucopyranosyl-L-glycero-alpha-D-manno-heptopyranose	beta-D-glucosyl-(1->4)-L-glycero-alpha-D-manno-heptose	372.323	beta-D-Glc-(1->4)-L-alpha-D-Hep	WOVMZLJVKAQOLN-QTUPBYHYSA-N	Glcbeta1-4Hepalpha	InChI=1S/C13H24O12/c14-1-3(16)10-11(7(19)8(20)12(22)24-10)25-13-9(21)6(18)5(17)4(2-15)23-13/h3-22H,1-2H2/t3-,4+,5+,6-,7+,8-,9+,10+,11-,12-,13+/m0/s1	Glc-Hep				pmid	1910006;	;formula	C13H24O12
chebi:70592				Essramycin		InChI=1S/C14H12N4O2/c1-9-7-13(20)18-14(15-9)16-12(17-18)8-11(19)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16,17)	OFYCCAJFLXMBKD-UHFFFAOYSA-N	C14H12N4O2	5-methyl-2-phenacyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one	268.27070	Cc1cc(=O)n2nc(CC(=O)c3ccccc3)nc2[nH]1				pmid	20836523;	;formula	C14H12N4O2
chebi:96339				N-[[(4R,5R)-8-(2-cyclopropylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzamide		514.611	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CC3)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@H](C)CO	VIOYSSVCFLGZJY-RRQZXNHTSA-N	InChI=1S/C27H31FN2O5S/c1-18-15-30(19(2)17-31)36(33,34)26-12-11-21(10-9-20-7-8-20)13-24(26)35-25(18)16-29(3)27(32)22-5-4-6-23(28)14-22/h4-6,11-14,18-20,25,31H,7-8,15-17H2,1-3H3/t18-,19-,25+/m1/s1	C27H31FN2O5S				lincs	LSM-7718;	;formula	C27H31FN2O5S
chebi:117400				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		InChI=1S/C28H29FN2O7S/c1-36-20-6-3-7-22(12-20)39(34,35)31-19-8-9-25-23(11-19)24-13-21(37-26(16-32)28(24)38-25)14-27(33)30-15-17-4-2-5-18(29)10-17/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24-,26-,28+/m0/s1	556.605	C28H29FN2O7S	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC(=CC=C5)F	GERXZWRQFCUSQI-IXQFDHPPSA-N		chebi:35358		lincs	LSM-28849;	;formula	C28H29FN2O7S
chebi:121596				4-(3-methyl-5-isoxazolyl)-5-phenylcyclohexane-1,3-dione		InChI=1S/C16H15NO3/c1-10-7-15(20-17-10)16-13(8-12(18)9-14(16)19)11-5-3-2-4-6-11/h2-7,13,16H,8-9H2,1H3	269.296	GZGDWGHQWNZRJL-UHFFFAOYSA-N	C16H15NO3	CC1=NOC(=C1)C2C(CC(=O)CC2=O)C3=CC=CC=C3		chebi:67265		lincs	LSM-33039;	;formula	C16H15NO3
chebi:77982				tetracenomycin F2(2-)		382.32150	InChI=1S/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2,4-6,22-24,27H,3,7H2,1H3,(H,25,26)/p-2/b13-4+	C20H14O8	(3E)-4-(3-acetyl-4,5-dihydroxy-7-oxido-10-oxo-9,10-dihydroanthracen-2-yl)-3-hydroxybut-3-enoate	CC(=O)c1c(O)c2C(=O)c3c(O)cc([O-])cc3Cc2cc1\\C=C(\\O)CC([O-])=O	OVIPDYYHLHEFDF-YIXHJXPBSA-L	tetracenomycin F2		chebi:36059		formula	C20H14O8
chebi:59582				clocortolone		clocortolona	InChI=1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1	[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	9-chloro-6alpha-fluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione	clocortolonum	C22H28ClFO4	9-chloro-6alpha-fluoro-11beta,21-dihydroxy-16alpha-methyl-1,4-pregnadien-3,20-dione	410.90700	clocortolone	YMTMADLUXIRMGX-RFPWEZLHSA-N	9-chloro-6alpha-fluoro-16alpha-methyl-1,4-pregnadiene-11beta,21-diol-3,20-dione		chebi:77166	chebi:36885		wikipedia	Clocortolone;	;beilstein	6318064;	;kegg	D07719;	;formula	C22H28ClFO4;	;drugbank	DB00838;	;cas	4828-27-7;	;patent	NL6412708	US3729495	DE2011559
chebi:46638				O-sinapoyl-D-glucaric acid		C17H20O12	416.33350		chebi:16681		formula	C17H20O12
chebi:81055				Calcium sulfide		[S--].[Ca++]	CaS	InChI=1S/Ca.S/q+2;-2	AGVJBLHVMNHENQ-UHFFFAOYSA-N	72.14300				cas	20548-54-3;	;kegg	C17392;	;formula	CaS
chebi:63884				ethylammonium propionate		C5H13NO2	ethanaminium propanoate	119.16220	InChI=1S/C3H6O2.C2H7N/c1-2-3(4)5;1-2-3/h2H2,1H3,(H,4,5);2-3H2,1H3	CC[NH3+].CCC([O-])=O	ethanaminium propionate	WBBZUMDPZLYKIZ-UHFFFAOYSA-N				formula	C5H13NO2
chebi:104059				1-[2-imino-3-[2-(1-piperidinyl)ethyl]-1-benzimidazolyl]-3-(3-methylphenoxy)-2-propanol		C24H32N4O2	DDXGBMILSYHELN-UHFFFAOYSA-N	CC1=CC(=CC=C1)OCC(CN2C3=CC=CC=C3N(C2=N)CCN4CCCCC4)O	InChI=1S/C24H32N4O2/c1-19-8-7-9-21(16-19)30-18-20(29)17-28-23-11-4-3-10-22(23)27(24(28)25)15-14-26-12-5-2-6-13-26/h3-4,7-11,16,20,25,29H,2,5-6,12-15,17-18H2,1H3	408.537				lincs	LSM-15417;	;formula	C24H32N4O2
chebi:85896				beta-D-GalpNAc-(1->3)-beta-D-GlcpNAc		2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	C16H28N2O11	GalNAcbeta1-3GlcNAcbeta	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	424.40030	GalNAcb1-3GlcNAcb	2-acetamido-3-O-(2-acetamido-2-deoxy-beta-D-galactopyranosyl)-2-deoxy-beta-D-glucopyranose	FJGXDMQHNYEUHI-QELKQAQVSA-N	InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14-,15-,16+/m1/s1	N-acetyl-beta-D-galactosaminyl-(1->3)-N-acetyl-beta-D-glucosamine				pmid	25568069;	;formula	C16H28N2O11
chebi:38005				1,1'-diethyl-2,2'-cyanine bromide		InChI=1S/C23H23N2.BrH/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1	407.34620	[Br-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC	C23H23BrN2	1-ethyl-2-{[1-ethylquinolin-2(1H)-ylidene]methyl}quinolinium bromide	SIYJHYMECSCDCR-UHFFFAOYSA-M				beilstein	4116631;	;cas	1613-31-6;	;formula	C23H23BrN2
chebi:108697				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-4-isoxazolesulfonamide		576.750	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	FITMUQCJUCLPTO-DVHCVUMVSA-N	InChI=1S/C29H44N4O6S/c1-19-15-33(20(2)18-34)28(35)14-24-13-25(31-40(36,37)29-21(3)30-39-22(29)4)11-12-26(24)38-27(19)17-32(5)16-23-9-7-6-8-10-23/h11-13,19-20,23,27,31,34H,6-10,14-18H2,1-5H3/t19-,20-,27+/m1/s1	C29H44N4O6S		chebi:35358		lincs	LSM-20096;	;formula	C29H44N4O6S
chebi:41055				butyrylthiocholine		butyrylthiocholine	CCCC(=O)SCC[N+](C)(C)C	AWBGQVBMGBZGLS-UHFFFAOYSA-N	190.32600	S-butyrylthiocholine	butanoylthiocholine	S-butanoylthiocholine	InChI=1S/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1	2-(butanoylsulfanyl)-N,N,N-trimethylethan-1-aminium	C9H20NOS		chebi:35267		pdbechem	BCH;	;formula	C9H20NOS;	;cas	4555-00-4;	;drugbank	DB04250;	;reaxys	1777055;	;pmid	25450746	25486543
chebi:130355				LSM-41904		InChI=1S/C29H35N3O5/c1-31-14-13-23-10-12-26(35-3)27(37-23)19-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23+,26-,27+/m1/s1	ZJDDJVCOZFKVQY-GJHDXROTSA-N	CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC	505.606	C29H35N3O5		chebi:24995		lincs	LSM-41904;	;formula	C29H35N3O5
chebi:65617				2alpha-(2'-pyrrolyl)-4alpha-methoxycarbonyl-5beta-[(2''-methyl)-heptyl]-1,3-oxazacyclohexane		InChI=1S/C18H30N2O3/c1-4-5-6-8-13(2)11-14-12-23-17(15-9-7-10-19-15)20-16(14)18(21)22-3/h7,9-10,13-14,16-17,19-20H,4-6,8,11-12H2,1-3H3/t13?,14-,16-,17+/m0/s1	UNQFHHAPQIDJED-AZZBFNOKSA-N	C18H30N2O3	CCCCCC(C)C[C@H]1CO[C@@H](N[C@@H]1C(=O)OC)c1ccc[nH]1	methyl (2R,4S,5R)-5-(2-methylheptyl)-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylatemethyl (2R,4S,5R)-5-(2-methylheptyl)-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylate	322.44240	4alpha-methoxycarbonyl-5beta-(2''-methylheptyl)-2alpha-(2'-pyrrolyl)-3,4,5,6-tetrahydro-1,3,2H-oxazine	chinese bittersweet alkaloid II		chebi:25248		reaxys	8503882;	;formula	C18H30N2O3
chebi:106421				N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C19H31N3O5S	413.533	InChI=1S/C19H31N3O5S/c1-13-10-21(3)14(2)12-27-17-9-15(20-28(6,24)25)7-8-16(17)19(23)22(4)11-18(13)26-5/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14+,18-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C	FTRBQWVEVPNQIS-QWQRMKEZSA-N		chebi:24995		lincs	LSM-17780;	;formula	C19H31N3O5S
chebi:102821				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		InChI=1S/C23H28N2O6S/c1-32(28,29)25-16-7-8-20-18(11-16)19-12-17(30-21(14-26)23(19)31-20)13-22(27)24-10-9-15-5-3-2-4-6-15/h2-8,11,17,19,21,23,25-26H,9-10,12-14H2,1H3,(H,24,27)/t17-,19+,21-,23-/m0/s1	C23H28N2O6S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCCC4=CC=CC=C4	TVZJESBMTOHXDE-FTJYFCJYSA-N	460.545		chebi:35358		lincs	LSM-14167;	;formula	C23H28N2O6S
chebi:92020				LSM-1993		InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1	C24H33FO6	POPFMWWJOGLOIF-XWCQMRHXSA-N	C[C@]12CCC(=O)C=C1[C@H](C[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CO)C)O)F	436.515				lincs	LSM-1993;	;formula	C24H33FO6
chebi:62409				trans,trans-deca-2,4-dienoyl-CoA		FASAKYLWSRDQOH-PPQZQFPZSA-N	(E,E)-deca-2,4-dienoyl-CoA	InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-8+,11-10+/t20-,24-,25-,26+,30-/m1/s1	trans-Delta(2),trans-Delta(4)-decadienoyl-CoA	917.75200	(2E,4E)-deca-2,4-dienoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E,4E)-deca-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	C31H50N7O17P3S	CCCCC\\C=C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:17157		formula	C31H50N7O17P3S
chebi:38211				potassium bromate		Bromic acid, potassium salt	167.00050	potassium trioxobromate	potassium bromate	E924	InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1	potassium trioxidobromate(1-)	BrKO3	BrO3.K	OCATYIAKPYKMPG-UHFFFAOYSA-M	[K+].[O-]Br(=O)=O				cas	7758-01-2;	;kegg	C19295;	;gmelin	15380;	;formula	BrKO3	BrO3.K
chebi:31718				ioxaglic acid		ioxaglic acid	Ioxaglate	N-(2-Hydroxyethyl)-2,4,6-triiodo-5-(2-(2,4,6-triiodo-3-(N-methylacetamido)-5-(methylcarbamoyl)benzamido)acetamido)isophthalamic acid	C24H21I6N5O8	1268.87910	InChI=1S/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43)	TYYBFXNZMFNZJT-UHFFFAOYSA-N	acido ioxaglico	3-[(N-{3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl}glycyl)amino]-5-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodobenzoic acid	acidum ioxaglicum	CNC(=O)c1c(I)c(N(C)C(C)=O)c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(O)=O)c(I)c(C(=O)NCCO)c2I)c1I	acide ioxaglique		chebi:22723	chebi:38800		wikipedia	Ioxaglic_acid;	;beilstein	8182534;	;lincs	LSM-3781;	;kegg	D01761;	;formula	C24H21I6N5O8;	;cas	59017-64-0;	;pmid	11275812	6511272	6869056	15206581
chebi:52093				N-methylmorpholine N-oxide		NMO	InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3	LFTLOKWAGJYHHR-UHFFFAOYSA-N	N-Methylmorpholine 4-oxide	CN1(=O)CCOCC1	C5H11NO2	4-Methylmorpholine N-oxide	4-methylmorpholine 4-oxide	N-Methylmorpholine oxide	4-Methylmorpholine-4-oxide	117.14630				cas	7529-22-8;	;beilstein	507437;	;formula	C5H11NO2
chebi:83433				3,6-anhydro-alpha-L-galactopyranose		3,6-anhydro-alpha-L-galactose	162.14060	3,6-anhydro-alpha-L-galactopyranose	O[C@@H]1[C@@H]2CO[C@H]1[C@H](O)[C@H](O)O2	C6H10O5	DCQFFOLNJVGHLW-DSOBHZJASA-N	InChI=1S/C6H10O5/c7-3-2-1-10-5(3)4(8)6(9)11-2/h2-9H,1H2/t2-,3+,4-,5+,6+/m0/s1				pmid	25156229;	;formula	C6H10O5;	;metacyc	CPD-13430
chebi:131330				undecane-1,11-diol		1,11-undecanediol	undecane-1,11-diol	InChI=1S/C11H24O2/c12-10-8-6-4-2-1-3-5-7-9-11-13/h12-13H,1-11H2	188.307	XSMIOONHPKRREI-UHFFFAOYSA-N	C(CCCCCCCCO)CCO	C11H24O2		chebi:15734	chebi:2571		cas	765-04-8;	;chemspider	63020;	;reaxys	1740784;	;formula	C11H24O2
chebi:31623				fluocinolone acetonide		Omniderm	Fluocet	Synalar	Synandrone	Synamol	6alpha,9alpha-difluoro-16alpha-hydroxyprednisolone 16,17-acetonide	Retisert	452.48820	Flucinar	Derma-Smoothe/FS	Sinalar	Synsac	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO	Jellin	Synandone	Synotic	FEBLZLNTKCEFIT-VSXGLTOVSA-N	Prodermin	Dermalar	Iluvien	InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1	fluocinolone acetonide	Fluovitif	Radiocin	Fluotrex	Localyn	Percutina	Coriphate	Synemol	(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-4b,12-difluoro-6b-glycoloyl-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one	C24H30F2O6	Cortiplastol	acetonido de fluocinolona	fluocinolone 16,17-acetonide	Fluzon	6alpha-fluorotriamcinolone acetonide	Flupollon	Tefunote	Flucort	acetonide de fluocinolone	Fluonid	fluocinoloni acetonidum		chebi:36885	chebi:77166		wikipedia	Fluocinolone_acetonide;	;kegg	D01825;	;hmdb	HMDB14729;	;formula	C24H30F2O6;	;patent	US3126375	US3014938;	;cas	67-73-2;	;drugbank	DB00591;	;reaxys	1358396;	;pmid	21238799	21277557	23323586	21459216	23321234
chebi:67329				didemnimide D		371.18800	C16H11BrN4O2	3-(6-Bromo-1H-indol-3-yl)-4-(1-methyl-1H-imidazol-5-yl)-1H-pyrrole-2,5-dione	InChI=1S/C16H11BrN4O2/c1-21-7-18-6-12(21)14-13(15(22)20-16(14)23)10-5-19-11-4-8(17)2-3-9(10)11/h2-7,19H,1H3,(H,20,22,23)	UGQSNWJOZBAEMD-UHFFFAOYSA-N	Cn1cncc1C1=C(C(=O)NC1=O)c1c[nH]c2cc(Br)ccc12				pmid	21348447;	;formula	C16H11BrN4O2
chebi:66025				7alpha-hydroperoxy manool		7alpha-hydroperoxy-labda-8(17),14-dien-13(R)-ol	InChI=1S/C20H34O3/c1-7-19(5,21)12-9-15-14(2)16(23-22)13-17-18(3,4)10-8-11-20(15,17)6/h7,15-17,21-22H,1-2,8-13H2,3-6H3/t15-,16+,17-,19-,20+/m0/s1	(3R)-5-[(1R,3R,4aS,8aS)-3-hydroperoxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol	FVWMAXFFGJNFQF-SQIBXOBRSA-N	C20H34O3	322.48220	[H][C@@]12C[C@@H](OO)C(=C)[C@H](CC[C@@](C)(O)C=C)[C@@]1(C)CCCC2(C)C		chebi:35924	chebi:26878		pmid	17121178;	;formula	C20H34O3
chebi:129203				(3aR,4R,9bS)-8-bromo-4-(hydroxymethyl)-N-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)Br)C(=O)NC4=CC=C(C=C4)OC)CO	446.338	InChI=1S/C21H24BrN3O3/c1-24-18-8-3-13(22)11-17(18)20-16(19(24)12-26)9-10-25(20)21(27)23-14-4-6-15(28-2)7-5-14/h3-8,11,16,19-20,26H,9-10,12H2,1-2H3,(H,23,27)/t16-,19-,20-/m0/s1	C21H24BrN3O3	RQZQZBODUVFKHC-VDGAXYAQSA-N				lincs	LSM-40754;	;formula	C21H24BrN3O3
chebi:10082				Xylometazoline		HUCJFAOMUPXHDK-UHFFFAOYSA-N	Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C	InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)	C16H24N2	Xylometazoline	244.376				cas	526-36-3;	;lincs	LSM-5262;	;kegg	D08684	C07913;	;formula	C16H24N2
chebi:122409				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide		C1COCCN1C(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=C3	IQQRIWPPTLHHIL-FGTMMUONSA-N	InChI=1S/C20H26N2O5/c23-14-18-17(21-19(24)12-15-4-2-1-3-5-15)7-6-16(27-18)13-20(25)22-8-10-26-11-9-22/h1-7,16-18,23H,8-14H2,(H,21,24)/t16-,17+,18-/m1/s1	C20H26N2O5	374.432		chebi:22160		lincs	LSM-33852;	;formula	C20H26N2O5
chebi:3346				Cancentrine		606.666	COc1ccc2C[C@H]3[C@H]4C[C@]5([C@H]6Oc1c2[C@@]46CCN3C)N1CCc2ccc(OC)c3Oc4c(O)c(OC)ccc4C(C5=O)=C1c23	XWPPHGONALRWBY-SMUAMFJKSA-N	C36H34N2O7	InChI=1S/C36H34N2O7/c1-37-14-12-35-20-16-36(34(35)45-32-24(43-4)9-6-18(27(32)35)15-21(20)37)33(40)26-19-7-10-22(41-2)29(39)30(19)44-31-23(42-3)8-5-17-11-13-38(36)28(26)25(17)31/h5-10,20-21,34,39H,11-16H2,1-4H3/t20-,21+,34+,35-,36+/m1/s1	Cancentrine				cas	29477-90-5;	;kegg	C09370;	;knapsack	C00001828;	;formula	C36H34N2O7
chebi:76794				5-formylcytosine		FHSISDGOVSHJRW-UHFFFAOYSA-N	4-amino-2-oxo-1,2-dihydropyrimidine-5-carbaldehyde	Nc1nc(=O)[nH]cc1C=O	cytosine-5-carbaldehyde	InChI=1S/C5H5N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1-2H,(H3,6,7,8,10)	4-amino-2-oxopyrimidine-5-carbaldehyde	C5H5N3O2	139.11210		chebi:49104		pmid	24045206	24413472	23512548	21778364	23629475	23932479	24063363	24162071	22820989	23602152	24400731	23912899	24008380	24042448	24335252	23602153;	;formula	C5H5N3O2;	;reaxys	7019680
chebi:113601				1-[[(2S,3S)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	XZXNUYDCQDAXAA-TXPKVOOTSA-N	C22H36N4O4	InChI=1S/C22H36N4O4/c1-14(2)23-22(29)25(7)12-19-15(3)11-26(16(4)13-27)21(28)17-9-8-10-18(24(5)6)20(17)30-19/h8-10,14-16,19,27H,11-13H2,1-7H3,(H,23,29)/t15-,16-,19+/m0/s1	420.546		chebi:23665		lincs	LSM-25033;	;formula	C22H36N4O4
chebi:87258				monoacylglycerol 18:3		C21H36O4	MG(18:3)	352.5081	monoacylglycerol (18:3)	[*]OCC(CO[*])O[*]		chebi:17408		pmid	25502724;	;formula	C21H36O4
chebi:127209				1-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[[(1-naphthalenylamino)-oxomethyl]amino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C41H48F3N5O6/c1-26-23-49(27(2)25-50)38(51)34-22-32(45-39(52)47-35-14-9-12-29-11-5-6-13-33(29)35)19-20-36(34)55-28(3)10-7-8-21-54-37(26)24-48(4)40(53)46-31-17-15-30(16-18-31)41(42,43)44/h5-6,9,11-20,22,26-28,37,50H,7-8,10,21,23-25H2,1-4H3,(H,46,53)(H2,45,47,52)/t26-,27+,28+,37+/m0/s1	NWLXXCWQRNKJOL-DNQCCSATSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C(=O)NC5=CC=C(C=C5)C(F)(F)F	763.846	C41H48F3N5O6		chebi:24995		lincs	LSM-38769;	;formula	C41H48F3N5O6
chebi:114525				1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]-4-piperidinecarboxylic acid ethyl ester		424.490	InChI=1S/C24H28N2O5/c1-2-29-24(28)18-10-12-26(13-11-18)22(17-6-4-3-5-7-17)23(27)25-19-8-9-20-21(16-19)31-15-14-30-20/h3-9,16,18,22H,2,10-15H2,1H3,(H,25,27)	CCOC(=O)C1CCN(CC1)C(C2=CC=CC=C2)C(=O)NC3=CC4=C(C=C3)OCCO4	C24H28N2O5	GDEZDNSKRQZLLN-UHFFFAOYSA-N		chebi:22475		lincs	LSM-25986;	;formula	C24H28N2O5
chebi:96029				LSM-7408		InChI=1S/C30H34N4O4/c1-21-18-34(22(2)20-35)30(37)26-14-25(12-11-23-8-5-4-6-9-23)17-32-29(26)38-27(21)19-33(3)28(36)15-24-10-7-13-31-16-24/h4-14,16-17,21-22,27,35H,15,18-20H2,1-3H3/t21-,22-,27+/m0/s1	514.616	C30H34N4O4	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)CC3=CN=CC=C3)C=CC4=CC=CC=C4)[C@@H](C)CO	FQANFRRZYSNNGV-BCQCSXDESA-N				lincs	LSM-7408;	;formula	C30H34N4O4
chebi:79277				1-palmityl-2-acetyl-sn-glycero-3-phosphate		C21H43O7P	PA(O-16:0/2:0)	LFXXHOKHXNWYDX-OAQYLSRUSA-N	1-O-hexadecyl-2-acetyl-sn-glycero-3-phosphate	438.53570	CCCCCCCCCCCCCCCCOC[C@H](COP(O)(O)=O)OC(C)=O	1-O-palmityl-2-acetyl-sn-glycero-3-phosphate	InChI=1S/C21H43O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-18-21(28-20(2)22)19-27-29(23,24)25/h21H,3-19H2,1-2H3,(H2,23,24,25)/t21-/m1/s1	1-hexadecyl-2-acetyl-sn-glycero-3-phosphate		chebi:37296		reaxys	24371746;	;formula	C21H43O7P
chebi:71160				3,5-dihydroxybenzenesulfonic acid		190.17400	C6H6O5S	Oc1cc(O)cc(c1)S(O)(=O)=O	InChI=1S/C6H6O5S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)	KYBQHRJTFDLLFL-UHFFFAOYSA-N	3,5-dihydroxybenzenesulfonic acid		chebi:26826		pmid	22770225;	;formula	C6H6O5S;	;reaxys	3263678
chebi:102383				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		C27H34N2O7S	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NC5CCCCC5	530.635	InChI=1S/C27H34N2O7S/c1-34-19-8-5-9-21(13-19)37(32,33)29-18-10-11-24-22(12-18)23-14-20(35-25(16-30)27(23)36-24)15-26(31)28-17-6-3-2-4-7-17/h5,8-13,17,20,23,25,27,29-30H,2-4,6-7,14-16H2,1H3,(H,28,31)/t20-,23+,25-,27-/m1/s1	MPXYHEQTTLDTMZ-MBHFTIIHSA-N		chebi:35358		lincs	LSM-13734;	;formula	C27H34N2O7S
chebi:110084				1-[[(2S,3S)-8-(3-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		C26H33N5O4	479.572	InChI=1S/C26H33N5O4/c1-5-9-28-26(34)30(4)15-23-17(2)14-31(18(3)16-32)25(33)22-11-21(13-29-24(22)35-23)20-8-6-7-19(10-20)12-27/h6-8,10-11,13,17-18,23,32H,5,9,14-16H2,1-4H3,(H,28,34)/t17-,18+,23+/m0/s1	CCCNC(=O)N(C)C[C@@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC(=C3)C#N)[C@H](C)CO)C	YVWHEBSLRQSAGP-YZZKKUAISA-N				lincs	LSM-21511;	;formula	C26H33N5O4
chebi:64060				3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol		InChI=1S/C25H27ClN2O/c26-22-12-7-13-23(18-22)28-16-14-27(15-17-28)19-24(29)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,24-25,29H,14-17,19H2	OC(CN1CCN(CC1)c1cccc(Cl)c1)C(c1ccccc1)c1ccccc1	BRL 15572	QJHCTHPYUOXOGM-UHFFFAOYSA-N	3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol	BRL15572	C25H27ClN2O	406.94800		chebi:35681		lincs	LSM-1618;	;pmid	21473863	19837141	19182382	11750791	20863828	19014464	21699915	11249960	20385119	11172936	19721332;	;formula	C25H27ClN2O;	;reaxys	9004321
chebi:92625				1-tert-butyl-5-[(2,4-dichloro-5-fluorophenyl)methyl]-4-pyrazolo[3,4-d]pyrimidinone		InChI=1S/C16H15Cl2FN4O/c1-16(2,3)23-14-10(6-21-23)15(24)22(8-20-14)7-9-4-13(19)12(18)5-11(9)17/h4-6,8H,7H2,1-3H3	369.221	CC(C)(C)N1C2=C(C=N1)C(=O)N(C=N2)CC3=CC(=C(C=C3Cl)Cl)F	YTDLIRCYIUEHAB-UHFFFAOYSA-N	C16H15Cl2FN4O				lincs	LSM-2782;	;formula	C16H15Cl2FN4O
chebi:78150				fatty alcohol 18:2		fatty alcohol 18:2	C18H34O	266.46200	O[*]		chebi:24026		formula	C18H34O
chebi:69000				dysolenticin D		InChI=1S/C30H46O4/c1-18(2)25(32)30(33)16-19(17-34-30)20-10-14-29(7)22-8-9-23-26(3,4)24(31)12-13-27(23,5)21(22)11-15-28(20,29)6/h8,18-21,23,33H,9-17H2,1-7H3/t19?,20-,21-,23-,27+,28-,29+,30?/m0/s1	CC(C)C(=O)C1(O)CC(CO1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	C30H46O4	(13alpha,14beta,17alpha,20xi)-23-hydroxy-21,23-epoxylanost-7-ene-3,24-dione	470.68380	NWCFROOEYCWLBC-IXHDPRBMSA-N		chebi:59780	chebi:36130		pmid	21954912;	;formula	C30H46O4;	;reaxys	22011334
chebi:81755				propineb		InChI=1S/C5H10N2S4.Zn/c1-3(7-5(10)11)2-6-4(8)9;/h3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11);/q;+2/p-2	zinc propylene bisdithiocarbamate	C5H8N2S4Zn	Airone	KKMLIVYBGSAJPM-UHFFFAOYSA-L	Taifen	289.79900	Bayer 46131	polymeric zinc propylenebis(dithiocarbamate)	zinc 1,2-propylene bisdithiocarbamate	propinebe	mezineb	BAY 46131	Antracol	[Zn++].CC(CNC([S-])=S)NC([S-])=S	methylzineb				pesticides	propineb;	;kegg	C18450;	;formula	C5H8N2S4Zn;	;cas	12071-83-9;	;patent	BE628114	IT611046	US2011269832	EP2421371	BE611960;	;reaxys	12976494;	;pmid	19911290	18822360	21442209	982313
chebi:98938				2-[(1S,3S,4aS,9aR)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		InChI=1S/C15H19NO5/c1-19-14(18)6-9-5-11-10-4-8(16)2-3-12(10)21-15(11)13(7-17)20-9/h2-4,9,11,13,15,17H,5-7,16H2,1H3/t9-,11-,13-,15+/m0/s1	C15H19NO5	293.316	HQNYHUFQGPMYGV-YARBFKLUSA-N	COC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)N				lincs	LSM-10317;	;formula	C15H19NO5
chebi:124286				4-chloro-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		C28H33ClN4O5S	RTDBYDGQKCGXQZ-JVAFGIKQSA-N	573.106	InChI=1S/C28H33ClN4O5S/c1-19-15-33(20(2)18-34)28(35)25-14-23(31-39(36,37)24-7-4-22(29)5-8-24)6-9-26(25)38-27(19)17-32(3)16-21-10-12-30-13-11-21/h4-14,19-20,27,31,34H,15-18H2,1-3H3/t19-,20+,27+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO		chebi:35358		lincs	LSM-35728;	;formula	C28H33ClN4O5S
chebi:69576				23-Deoxypaeonenoide A, (rel)-		456.61420	InChI=1S/C28H40O5/c1-15-6-11-27-13-12-25(4)24(3)10-7-16-23(2,9-8-18(29)26(16,5)31)20(24)19-21(32-19)28(25,17(27)14-15)33-22(27)30/h16-21,29,31H,1,6-14H2,2-5H3/t16-,17-,18+,19+,20-,21+,23+,24-,25+,26-,27+,28-/m1/s1	[H][C@@]12O[C@]1([H])[C@]13OC(=O)[C@@]4(CCC(=C)C[C@@]14[H])CC[C@@]3(C)[C@]1(C)CC[C@@]3([H])[C@@](C)(O)[C@@H](O)CC[C@]3(C)[C@@]21[H]	C28H40O5	rel-11alpha,12alpha-epoxy-3beta,4beta,13beta-trihydroxy-24,30-dinor-olean-20(29)-en-28,13beta-olide	SZILVBCYKIZRPO-MOBNGVPASA-N		chebi:37581		pmid	21954959;	;formula	C28H40O5
chebi:125101				[(1R,5S)-7-[4-(2-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-(2-pyrazinyl)methanone		C23H22N4O	370.448	InChI=1S/C23H22N4O/c1-15-4-2-3-5-18(15)16-6-8-17(9-7-16)22-20-13-27(14-21(22)26-20)23(28)19-12-24-10-11-25-19/h2-12,20-22,26H,13-14H2,1H3/t20-,21+,22?	CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)C5=NC=CN=C5	KIIKJNWTIJJZQY-CBQGHPETSA-N				lincs	LSM-36563;	;formula	C23H22N4O
chebi:109542				2-chloro-4-nitrobenzamide		C1=CC(=C(C=C1[N+](=O)[O-])Cl)C(=O)N	GFGSZUNNBQXGMK-UHFFFAOYSA-N	200.579	InChI=1S/C7H5ClN2O3/c8-6-3-4(10(12)13)1-2-5(6)7(9)11/h1-3H,(H2,9,11)	C7H5ClN2O3				lincs	LSM-20947;	;formula	C7H5ClN2O3
chebi:128781				[(2R,3R)-1-(cyclopropylmethyl)-3-[4-(2-methoxyphenyl)phenyl]-6-methylsulfonyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol		C24H30N2O4S	InChI=1S/C24H30N2O4S/c1-30-22-6-4-3-5-20(22)18-9-11-19(12-10-18)23-21(14-27)26(13-17-7-8-17)24(23)15-25(16-24)31(2,28)29/h3-6,9-12,17,21,23,27H,7-8,13-16H2,1-2H3/t21-,23+/m0/s1	SZNRLOSZMNIQEX-JTHBVZDNSA-N	COC1=CC=CC=C1C2=CC=C(C=C2)[C@@H]3[C@@H](N(C34CN(C4)S(=O)(=O)C)CC5CC5)CO	442.573				lincs	LSM-40333;	;formula	C24H30N2O4S
chebi:39964				1,2-dideoxyribofuranose 5-phosphate		198.11100	C5H11O6P	InChI=1S/C5H11O6P/c6-4-1-2-10-5(4)3-11-12(7,8)9/h4-6H,1-3H2,(H2,7,8,9)/t4-,5+/m0/s1	[H]O[C@@]1([H])C([H])([H])C([H])([H])O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H]	BVOBPNSQIRMLCA-CRCLSJGQSA-N	1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol				pdbechem	3DR;	;formula	C5H11O6P
chebi:16570		chebi:7416	chebi:21886	chebi:12670		N(6)-hydroxy-L-lysine		N[C@@H](CCCCNO)C(O)=O	162.18704	C6H14N2O3	(2S)-2-amino-6-(hydroxyamino)hexanoic acid	N(6)-hydroxy-L-lysine	N6-Hydroxy-L-lysine	FZQOIMPLZAYIKU-YFKPBYRVSA-N	InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1		chebi:50760	chebi:24661		beilstein	1706600;	;kegg	C01028;	;formula	C6H14N2O3
chebi:101351				N-[2-[(2R,5S,6R)-5-[[(3,4-dichloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-fluorobenzamide		C22H24Cl2FN3O4	ONEMPWMAPHHZJV-UXPWSPDFSA-N	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)C2=CC=C(C=C2)F)CO)NC(=O)NC3=CC(=C(C=C3)Cl)Cl	InChI=1S/C22H24Cl2FN3O4/c23-17-7-5-15(11-18(17)24)27-22(31)28-19-8-6-16(32-20(19)12-29)9-10-26-21(30)13-1-3-14(25)4-2-13/h1-5,7,11,16,19-20,29H,6,8-10,12H2,(H,26,30)(H2,27,28,31)/t16-,19+,20+/m1/s1	484.349				lincs	LSM-12716;	;formula	C22H24Cl2FN3O4
chebi:18036		chebi:5926	chebi:9744		triphosphate(5-)		O10P3	UNXRWKVEANCORM-UHFFFAOYSA-I	InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-5	catena-triphosphate	Tripolyphosphate	Inorganic triphosphate	252.91528	[O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O	bis(tetraoxidophosphato)dioxidophosphate(5-)	triphosphate	P3O10(5-)	Triphosphate				cas	14127-68-5;	;kegg	C03279	C00536;	;gmelin	28089	4290;	;formula	O10P3
chebi:70111				cornusalterin C		458.75930	COC(C)(C)\\C=C\\C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	C31H54O2	(3beta,13alpha,14beta,17alpha,20S,23E)-25-methoxylanost-23-en-3-ol	InChI=1S/C31H54O2/c1-21(11-10-17-27(2,3)33-9)22-14-19-31(8)24-12-13-25-28(4,5)26(32)16-18-29(25,6)23(24)15-20-30(22,31)7/h10,17,21-26,32H,11-16,18-20H2,1-9H3/b17-10+/t21-,22-,23-,24+,25-,26-,29+,30-,31+/m0/s1	AHAJUDPVPSLOAM-FJDYEYILSA-N		chebi:35681	chebi:25698		pmid	21182258;	;formula	C31H54O2;	;reaxys	21220905
chebi:122706				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		C24H34F3N5O5S	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	QGILEVYYFFUMMM-CSODHUTKSA-N	561.619	InChI=1S/C24H34F3N5O5S/c1-16-11-32(9-8-24(25,26)27)17(2)14-37-20-7-6-18(29-38(34,35)22-13-30(3)15-28-22)10-19(20)23(33)31(4)12-21(16)36-5/h6-7,10,13,15-17,21,29H,8-9,11-12,14H2,1-5H3/t16-,17+,21+/m0/s1		chebi:24995		lincs	LSM-34149;	;formula	C24H34F3N5O5S
chebi:118080				2-[(2S,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-pyrimidinylmethyl)acetamide		C1=C[C@@H]([C@H](O[C@@H]1CC(=O)NCC2=NC=NC=C2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	C19H21FN4O5S	InChI=1S/C19H21FN4O5S/c20-13-1-4-16(5-2-13)30(27,28)24-17-6-3-15(29-18(17)11-25)9-19(26)22-10-14-7-8-21-12-23-14/h1-8,12,15,17-18,24-25H,9-11H2,(H,22,26)/t15-,17-,18+/m0/s1	436.459	NDIHUDUSPABKLT-RYQLBKOJSA-N		chebi:35358		lincs	LSM-29529;	;formula	C19H21FN4O5S
chebi:36543				sialotetraosylceramide				chebi:28892		formula	
chebi:80533				2,22-Dideoxy-3-dehydroecdysone		C27H42O4	430.62000	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	ADJIOBLYKGQIDH-NOVLVJNXSA-N	InChI=1S/C27H42O4/c1-17(7-6-11-24(2,3)30)19-10-14-27(31)21-16-23(29)22-15-18(28)8-12-25(22,4)20(21)9-13-26(19,27)5/h16-17,19-20,22,30-31H,6-15H2,1-5H3/t17-,19-,20+,22+,25-,26-,27-/m1/s1				kegg	C16498;	;formula	C27H42O4
chebi:83732				3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-2,4-oxazolidinedione		FSCWZHGZWWDELK-UHFFFAOYSA-N	InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3	C12H9Cl2NO3	3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-2,4-oxazolidinedione	286.11100	CC1(OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1)C=C		chebi:35356	chebi:23697		formula	C12H9Cl2NO3
chebi:38154				(S,S,S)-avenic acid A		322.31176	QUKMQOBHQMWLLR-CIUDSAMLSA-N	C12H22N2O8	InChI=1S/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)/t7-,8-,9-/m0/s1	N-[(3S)-3-carboxy-3-{[(3S)-3-carboxy-3-hydroxypropyl]amino}propyl]-L-homoserine	OCC[C@H](NCC[C@H](NCC[C@H](O)C(O)=O)C(O)=O)C(O)=O		chebi:22678		beilstein	5298479	5298480;	;formula	C12H22N2O8
chebi:57685				sn-glycerol 1-phosphate(2-)		(2S)-2,3-dihydroxypropyl phosphate	sn-glycerol 1-phosphate dianion	OC[C@H](O)COP([O-])([O-])=O	sn-glycerol 1-phosphate	AWUCVROLDVIAJX-VKHMYHEASA-L	170.05780	C3H7O6P	InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2/t3-/m0/s1				beilstein	3543395;	;reaxys	3543395;	;formula	C3H7O6P;	;metacyc	SN-GLYCEROL-1-PHOSPHATE
chebi:100683				LSM-12057		C30H35FN2O3	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=C(C=C4)F)[C@H](C)CO	InChI=1S/C30H35FN2O3/c1-21-16-33(22(2)19-34)30(35)28-11-7-6-10-27(28)26-9-5-4-8-24(26)20-36-29(21)18-32(3)17-23-12-14-25(31)15-13-23/h4-15,21-22,29,34H,16-20H2,1-3H3/t21-,22+,29-/m0/s1	490.610	KXTDYBDROYGOSG-KERYWQKISA-N				lincs	LSM-12057;	;formula	C30H35FN2O3
chebi:64193				clobenpropit(2+)		310.84500	[H+].[H+].Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1	clobenpropit dication	C14H19ClN4S	InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)/p+2	UCAIEVHKDLMIFL-UHFFFAOYSA-P				formula	C14H19ClN4S
chebi:65864				erylatissin B		336.33800	7,8'-dihydroxy-2',2'-dimethyl-2'H,4H-3,6'-bichromen-4-one	C20H16O5	XOMNYGJNLZNDOL-UHFFFAOYSA-N	CC1(C)Oc2c(O)cc(cc2C=C1)-c1coc2cc(O)ccc2c1=O	7,3'-dihydroxy-6'',6''-dimethyl-4'',5''-dehydropyrano [2'',3'': 4',5']isoflavone	InChI=1S/C20H16O5/c1-20(2)6-5-11-7-12(8-16(22)19(11)25-20)15-10-24-17-9-13(21)3-4-14(17)18(15)23/h3-10,21-22H,1-2H3		chebi:55465		pmid	15649516;	;formula	C20H16O5;	;reaxys	10583507
chebi:105068				N-[5-(2-methoxyethylthio)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide		COCCSC1=NN=C(S1)NC(=O)C2=CC3=C(C=C2)OCO3	AWQMDMUUXYJKJJ-UHFFFAOYSA-N	C13H13N3O4S2	InChI=1S/C13H13N3O4S2/c1-18-4-5-21-13-16-15-12(22-13)14-11(17)8-2-3-9-10(6-8)20-7-19-9/h2-3,6H,4-5,7H2,1H3,(H,14,15,17)	339.393				lincs	LSM-16431;	;formula	C13H13N3O4S2
chebi:120461				N-(2-methoxy-5-methylphenyl)-3-(4-methoxyphenyl)sulfonylpropanamide		CC1=CC(=C(C=C1)OC)NC(=O)CCS(=O)(=O)C2=CC=C(C=C2)OC	AKTQZKSTAWVSKJ-UHFFFAOYSA-N	363.430	InChI=1S/C18H21NO5S/c1-13-4-9-17(24-3)16(12-13)19-18(20)10-11-25(21,22)15-7-5-14(23-2)6-8-15/h4-9,12H,10-11H2,1-3H3,(H,19,20)	C18H21NO5S		chebi:13248		lincs	LSM-31904;	;formula	C18H21NO5S
chebi:128654				[(3aS,4R,9bS)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		C18H19BrN2O3S	PXTOKMABBRVFCH-WBAXXEDZSA-N	InChI=1S/C18H19BrN2O3S/c19-12-6-7-16-15(10-12)18-14(17(11-22)20-16)8-9-21(18)25(23,24)13-4-2-1-3-5-13/h1-7,10,14,17-18,20,22H,8-9,11H2/t14-,17-,18-/m0/s1	C1CN([C@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)Br)CO)S(=O)(=O)C4=CC=CC=C4	423.325				lincs	LSM-40208;	;formula	C18H19BrN2O3S
chebi:32176				Tacalcitol		BJYLYJCXYAMOFT-SEZLTJOTSA-N	C27H44O3	Tacalcitol	416.637	1-alpha,24(R)-Dihydroxyvitamin D3	InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25+,26+,27-/m1/s1	CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C				cas	57333-96-7	93129-94-3;	;kegg	C12919	D08554;	;formula	C27H44O3
chebi:124980				(1S)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(1-oxo-2-pyridin-4-ylethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)CC5=CC=NC=C5)C(=O)NC6=CC=C(C=C6)F)CO	C30H30FN5O4	InChI=1S/C30H30FN5O4/c1-34-24-14-22(40-2)7-8-23(24)27-28(34)25(15-37)36(29(39)33-21-5-3-20(31)4-6-21)18-30(27)16-35(17-30)26(38)13-19-9-11-32-12-10-19/h3-12,14,25,37H,13,15-18H2,1-2H3,(H,33,39)/t25-/m1/s1	543.590	CEPZICVICYWMMK-RUZDIDTESA-N				lincs	LSM-36440;	;formula	C30H30FN5O4
chebi:40255				5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile		5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-CARBONITRILE	251.23690	C15H9NO3	5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile		chebi:18379		pdbechem	697;	;formula	C15H9NO3
chebi:130445				(6R,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C28H31N3O3/c32-19-25-28(22-13-11-21(12-14-22)9-5-8-20-6-1-2-7-20)24-17-30(18-27(34)31(24)25)26(33)16-23-10-3-4-15-29-23/h3-4,10-15,20,24-25,28,32H,1-2,6-8,16-19H2/t24-,25+,28+/m0/s1	C28H31N3O3	NAUONXSUQMPPJH-BXTSTYNKSA-N	C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CC=CC=N5	457.565				lincs	LSM-41994;	;formula	C28H31N3O3
chebi:84259				iminoarginine		YWGYOCPWFDUKSA-UHFFFAOYSA-N	InChI=1S/C6H12N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h7H,1-3H2,(H,11,12)(H4,8,9,10)	C6H12N4O2	NC(=N)NCCCC(=N)C(O)=O	5-carbamimidamido-2-iminopentanoic acid	172.18510		chebi:33272		metacyc	CPD-17095;	;formula	C6H12N4O2;	;pmid	20932054	21999550	20809650	25243743
chebi:87259				(E)-2-methylpentadec-2-enoyl-CoA		InChI=1S/C37H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)36(49)65-20-19-39-27(45)17-18-40-34(48)31(47)37(3,4)22-58-64(55,56)61-63(53,54)57-21-26-30(60-62(50,51)52)29(46)35(59-26)44-24-43-28-32(38)41-23-42-33(28)44/h16,23-24,26,29-31,35,46-47H,5-15,17-22H2,1-4H3,(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b25-16+/t26-,29-,30-,31+,35-/m1/s1	WNGGEBDAVYDQDR-CKZWSVNZSA-N	(E)-2-methylpentadec-2-enoyl-coenzyme A	CCCCCCCCCCCC\\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-2-methylpentadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	C37H64N7O17P3S	1003.92700		chebi:33184	chebi:51006	chebi:61912		formula	C37H64N7O17P3S
chebi:33024				H4atta		699.70822	C39H33N5O8	OOFLZRMKTMLSMH-UHFFFAOYSA-N	OC(=O)CN(CC(O)=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC(O)=O)CC(O)=O)n1)-c1c2ccccc2cc2ccccc12	2,2',2'',2'''-[(4'-anthracen-9-yl-2,2':6',2''-terpyridine-6,6''-diyl)bis(methylenenitrilo)]tetraacetic acid	[4'-(9-anthryl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)tetrakis(acetic acid)	ATTA	2,2',2'',2'''-{[4'-(9-anthryl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)}tetraacetic acid	InChI=1S/C39H33N5O8/c45-35(46)20-43(21-36(47)48)18-27-9-5-13-31(40-27)33-16-26(39-29-11-3-1-7-24(29)15-25-8-2-4-12-30(25)39)17-34(42-33)32-14-6-10-28(41-32)19-44(22-37(49)50)23-38(51)52/h1-17H,18-23H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)		chebi:35742		beilstein	10230862;	;gmelin	2398356;	;formula	C39H33N5O8
chebi:116944				4-morpholinecarboxylic acid [4-[6-amino-5-cyano-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] ester		457.482	JNPCRCODXQBALQ-UHFFFAOYSA-N	C25H23N5O4	InChI=1S/C25H23N5O4/c1-15-2-4-17(5-3-15)22-21-20(19(14-26)23(27)34-24(21)29-28-22)16-6-8-18(9-7-16)33-25(31)30-10-12-32-13-11-30/h2-9,20H,10-13,27H2,1H3,(H,28,29)	CC1=CC=C(C=C1)C2=C3C(C(=C(OC3=NN2)N)C#N)C4=CC=C(C=C4)OC(=O)N5CCOCC5				lincs	LSM-28393;	;formula	C25H23N5O4
chebi:96895				(8S,9R)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		ATOJIXFYNQCGDG-SKPFHBQLSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)N=N2)[C@@H](C)CO	InChI=1S/C26H39N5O5/c1-19-13-31(20(2)17-32)25(33)9-5-10-30-15-22(27-28-30)18-36-24(19)16-29(3)14-21-7-4-8-23-26(21)35-12-6-11-34-23/h4,7-8,15,19-20,24,32H,5-6,9-14,16-18H2,1-3H3/t19-,20-,24-/m0/s1	501.619	C26H39N5O5		chebi:24995		lincs	LSM-8274;	;formula	C26H39N5O5
chebi:82704				N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine(1-)		491.38000	C[N+](C)(C)[C@@H](Cc1c[nH]c([Se]C[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C([O-])=O)n1)C([O-])=O	InChI=1S/C17H27N5O7Se/c1-22(2,3)12(16(28)29)6-9-7-19-17(20-9)30-8-11(15(26)27)21-13(23)5-4-10(18)14(24)25/h7,10-12H,4-6,8,18H2,1-3H3,(H4-,19,20,21,23,24,25,26,27,28,29)/p-1/t10-,11-,12-/m0/s1	(2S)-2-azaniumyl-5-{[(1R)-1-carboxylato-2-({4-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl}selanyl)ethyl]amino}-5-oxopentanoate	IHNYLIPKEWRBIH-SRVKXCTJSA-M	C17H26N5O7Se				formula	C17H26N5O7Se
chebi:94673				LSM-5687		C24H33FO6	POPFMWWJOGLOIF-YREZUZEHSA-N	C[C@]12CCC(=O)C=C1[C@H](C[C@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CO)C)O)F	InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13-,14+,16+,17+,19-,20-,22+,23+,24-/m1/s1	436.515				lincs	LSM-5687;	;formula	C24H33FO6
chebi:57854				4-guanidiniumylbutanal		InChI=1S/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)/p+1	VCOFTLCIPLEZKE-UHFFFAOYSA-O	[H]C(=O)CCCNC(N)=[NH2+]	130.16830	4-guanidinobutanal	C5H12N3O	amino[(4-oxobutyl)amino]methaniminium	4-guanidiniumylbutanal(1+)	4-guanidiniumylbutanal cation		chebi:60251		formula	C5H12N3O
chebi:98955				(3R)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-N-[3-(4-morpholinyl)propyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		C34H44N4O5S	620.804	NZSCNZRATUWXGR-RMCGNSPKSA-N	InChI=1S/C34H44N4O5S/c1-34(2,3)44(41)38-23-27-22-29(33(40)35-13-7-14-37-15-18-43-19-16-37)36-32(31(27)30(38)12-17-39)26-10-5-8-24(20-26)25-9-6-11-28(21-25)42-4/h5-6,8-11,20-22,30,39H,7,12-19,23H2,1-4H3,(H,35,40)/t30-,44?/m1/s1	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)OC)C(=O)NCCCN5CCOCC5				lincs	LSM-10334;	;formula	C34H44N4O5S
chebi:70315				eburicol		XJLZCPIILZRCPS-ANMPWZFDSA-N	InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23-,26+,27+,29-,30-,31+/m1/s1	C31H52O	[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C	24-Methylene-24,25-dihydrolanosterol	440.74400				cas	6890-88-6;	;pmid	21028898;	;formula	C31H52O
chebi:37034				O-acetyl-D-homoserine		C6H11NO4	161.15588	(2R)-4-(acetyloxy)-2-aminobutanoic acid	InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m1/s1	FCXZBWSIAGGPCB-RXMQYKEDSA-N	CC(=O)OCC[C@@H](N)C(O)=O		chebi:7671		beilstein	6966159;	;formula	C6H11NO4
chebi:21476				N-(L-arginino) taurine		N-(L-arginino) taurine		chebi:46761		
chebi:9242		chebi:546779		spiroxamine		Prosper	CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1	C18H35NO2	Impulse	N-[(8-tert-butyl-1,4-dioxaspiro[4.5]dec-2-yl)methyl]-N-ethylpropan-1-amine	8-(1,1-dimethylethyl)-N-ethyl-N-propyl-1,4-dioxaspiro(4.5)decane-2-methanamine	297.47600	(8-tert-Butyl-1,4-dioxa-spiro[4.5]dec-2-ylmethyl)-ethyl-propyl-amine	InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3	KWG4168	PUYXTUJWRLOUCW-UHFFFAOYSA-N	Spiroxamine				cas	118134-30-8;	;kegg	C11124;	;formula	C18H35NO2	297.47600;	;pesticides	spiroxamine;	;agr	IND43667533;	;patent	DE3735555	US4851405;	;pmid	16526469	17804411	19733892	20060629	16366700;	;reaxys	11342560
chebi:36417				phenanthroline		C12H8N2	phenanthroline				cas	12678-01-2;	;formula	C12H8N2
chebi:69253				rataniaphenol III		COc1cc(O)ccc1-c1cc2cc(\\C=C\\C)ccc2o1	280.31780	InChI=1S/C18H16O3/c1-3-4-12-5-8-16-13(9-12)10-18(21-16)15-7-6-14(19)11-17(15)20-2/h3-11,19H,1-2H3/b4-3+	C18H16O3	3-methoxy-4-{5-[(1E)-prop-1-en-1-yl]-1-benzofuran-2-yl}phenol	2-(2-methoxy-4-hydroxyphenyl)-5-(E)-propenylbenzofuran	LYELQAFKYBUWAN-ONEGZZNKSA-N		chebi:25235		reaxys	6418587;	;formula	C18H16O3;	;pmid	21800856
chebi:17484		chebi:3054	chebi:22745	chebi:13889		benzyl isothiocyanate		Isothiocyanic acid, benzyl ester	149.21392	alpha-isothiocyanatotoluene	C8H7NS	(isothiocyanatomethyl)benzene	InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2	MDKCFLQDBWCQCV-UHFFFAOYSA-N	Benzylsenfoel	S=C=NCc1ccccc1	Benzyl isothiocyanate				cas	622-78-6;	;beilstein	386135;	;kegg	C03098;	;knapsack	C00007675;	;formula	C8H7NS
chebi:100440				(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[2-(1-piperidinyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCCN5CCCCC5	APUVMPYXYOEPCI-QHKNHCAJSA-N	599.788	C34H41N5O3S	InChI=1S/C34H41N5O3S/c1-34(2,3)43(42)39-23-28-21-29(33(41)36-14-17-38-15-5-4-6-16-38)37-32(31(28)30(39)13-18-40)27-12-8-11-26(20-27)25-10-7-9-24(19-25)22-35/h7-12,19-21,30,40H,4-6,13-18,23H2,1-3H3,(H,36,41)/t30-,43-/m1/s1		chebi:18379		lincs	LSM-11815;	;formula	C34H41N5O3S
chebi:31115				3-Epimacronine		CO[C@H]1C[C@@H]2N(C)C[C@@H]3OC(=O)c4cc5OCOc5cc4[C@@]23C=C1	3-Epimacronine	329.348	C18H21NO6	InChI=1S/C18H19NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-16H,5,8-9H2,1-2H3/t10-,15+,16+,18+/m1/s1	YEISBJOTHHFANE-NJVUAGGXSA-N				kegg	C12178;	;formula	C18H21NO6
chebi:63287				3-amino-3,6-dideoxy-alpha-D-galactopyranose		3-amino-3-deoxy-alpha-D-fucopyranose	163.17170	OINCELAOJGBMQV-PHYPRBDBSA-N	C[C@H]1O[C@H](O)[C@H](O)[C@@H](N)[C@H]1O	3-amino-3,6-dideoxy-alpha-D-galactopyranose	C6H13NO4	InChI=1S/C6H13NO4/c1-2-4(8)3(7)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3+,4+,5-,6+/m1/s1				reaxys	5728621;	;formula	C6H13NO4
chebi:100828				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		391.505	C21H33N3O4	AZDABJQXNZGANX-KHYOSLBOSA-N	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN[C@@H](CO2)C)C)OC)C	InChI=1S/C21H33N3O4/c1-6-7-20(25)23-16-8-9-17-18(10-16)28-13-15(3)22-11-14(2)19(27-5)12-24(4)21(17)26/h8-10,14-15,19,22H,6-7,11-13H2,1-5H3,(H,23,25)/t14-,15+,19-/m0/s1		chebi:24995		lincs	LSM-12202;	;formula	C21H33N3O4
chebi:62165				N-acetyl-alpha-D-mannosamine 6-phosphate		2-acetamido-2-deoxy-6-O-phosphono-alpha-D-mannose	BRGMHAYQAZFZDJ-UOLFYFMNSA-N	C8H16NO9P	301.18770	CC(=O)N[C@@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O	2-acetamido-2-deoxy-6-O-phosphono-alpha-D-mannopyranose	2-acetamido-2-deoxy-alpha-D-mannopyranose 6-(dihydrogen phosphate)	InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5+,6-,7-,8+/m1/s1	2-(acetylamino)-2-deoxy-6-O-phosphono-alpha-D-mannopyranose		chebi:62168		formula	C8H16NO9P
chebi:2376		chebi:40513		acarbose		Precose	Glucobay	acarbosum	645.60480	XUFXOAAUWZOOIT-UGEKTDRHSA-N	acarbose	InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1	acarbosa	C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O	Acarbose	4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucopyranose	C25H43NO18				wikipedia	Acarbose;	;lincs	LSM-4345;	;kegg	D00216	C06802;	;hmdb	HMDB14429;	;formula	C25H43NO18;	;drugbank	DB00284;	;cas	56180-94-0;	;patent	DE2347782	US4062950;	;pmid	25044702	8893066	9805641	18248270	11937512;	;knapsack	C00016021
chebi:127587				1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		561.630	C30H35N5O6	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CN(C)CC5=CC=NC=C5)[C@@H](C)CO	InChI=1S/C30H35N5O6/c1-19-14-35(20(2)17-36)29(37)24-12-22(32-30(38)33-23-5-7-26-27(13-23)40-18-39-26)4-6-25(24)41-28(19)16-34(3)15-21-8-10-31-11-9-21/h4-13,19-20,28,36H,14-18H2,1-3H3,(H2,32,33,38)/t19-,20+,28+/m1/s1	RPGIBJKWWMWOCH-HNPLUWAHSA-N				lincs	LSM-39144;	;formula	C30H35N5O6
chebi:100597				LSM-11971		InChI=1S/C29H39N3O4/c1-20-16-32(21(2)18-33)28(34)25-13-8-7-12-24(25)23-11-6-5-10-22(23)19-36-27(20)17-31(4)29(35)26-14-9-15-30(26)3/h5-8,10-13,20-21,26-27,33H,9,14-19H2,1-4H3/t20-,21+,26-,27+/m1/s1	C29H39N3O4	PIMBJQHAALXIRA-GOFZDKTCSA-N	493.639	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H]4CCCN4C)[C@@H](C)CO				lincs	LSM-11971;	;formula	C29H39N3O4
chebi:29250				hypobromite		JGJLWPGRMCADHB-UHFFFAOYSA-N	[BrO](-)	BrO	hypobromite	95.90340	[O-]Br	InChI=1S/BrO/c1-2/q-1	Hypobromit	oxidobromate(1-)				cas	14380-62-2;	;gmelin	1040;	;formula	BrO
chebi:67192				9-cis-10'-apo-beta-carotenal		(2E,4E,6E,8E,10E,12Z,14E)-4,9,13-trimethyl-15-(2,6,6-trimethylcyclohex-1-en-1-yl)pentadeca-2,4,6,8,10,12,14-heptaenal	[H]C(=O)\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)/C=C/C1=C(C)CCCC1(C)C	PJEHRCCPERVGEC-OLTPUEGQSA-N	9-cis-10'-apo-beta-carotenal	InChI=1S/C27H36O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8-7+,14-9+,16-11+,19-18+,22-12+,23-13+,24-15-	C27H36O	376.57410		chebi:51688		metacyc	CPD-14647;	;formula	C27H36O;	;pmid	22422982
chebi:5861				Ichthyotherol		DTZGSVQZSHOFEV-FIRGKKCLSA-N	Ichthyotherol	C12H14O2	190.239	InChI=1S/C12H14O2/c1-2-3-4-5-6-9-12-11(13)8-7-10-14-12/h6,9,11-13H,7-8,10H2,1H3/b9-6+/t11-,12+/m1/s1	2H-Pyran-3-ol, tetrahydro-2-(1-nonene-3,5,7-triynyl)-, (2S-(2alpha(E),3beta))-	CC#CC#C\\C=C\\[C@@H]1OCCC[C@H]1O				cas	2294-61-3;	;kegg	C08452;	;knapsack	C00001286;	;formula	C12H14O2
chebi:78941				alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc,OCH2CH2NH2		alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc,OCH2CH2NH2	C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@H]4[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](OCCN)[C@@H]5NC(C)=O)O[C@@H](C)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3NC(C)=O)O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	2-aminoethyl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranoside	XVHDLBGUQNYAFV-KPGSAVMZSA-N	1668.59650	2-aminoethyl alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-[alpha-D-glucosyl-(1->4)]-alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-[alpha-D-glucosyl-(1->4)]-alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminide	C66H113N3O45	2-aminoethyl alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-6-deoxy-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranoside	InChI=1S/C66H113N3O45/c1-15-29(76)37(84)43(90)59(96-15)113-55-41(88)31(78)16(2)97-64(55)110-52-47(94)63(101-20(6)48(52)106-60-44(91)38(85)33(80)23(11-70)104-60)109-51-28(69-22(8)75)58(103-26(14-73)36(51)83)112-54-40(87)30(77)18(4)99-66(54)114-56-42(89)32(79)17(3)98-65(56)111-53-46(93)62(100-19(5)49(53)107-61-45(92)39(86)34(81)24(12-71)105-61)108-50-27(68-21(7)74)57(95-10-9-67)102-25(13-72)35(50)82/h15-20,23-66,70-73,76-94H,9-14,67H2,1-8H3,(H,68,74)(H,69,75)/t15-,16-,17-,18-,19-,20-,23+,24+,25+,26+,27+,28+,29-,30-,31-,32-,33+,34+,35+,36+,37+,38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50+,51+,52-,53-,54+,55+,56+,57+,58-,59-,60+,61+,62-,63-,64-,65-,66-/m0/s1				pmid	24836582	15669066;	;formula	C66H113N3O45;	;reaxys	10147549
chebi:117530				2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		InChI=1S/C27H26F2N2O6S/c28-17-4-7-21(8-5-17)38(34,35)31-19-6-9-24-22(11-19)23-12-20(36-25(15-32)27(23)37-24)13-26(33)30-14-16-2-1-3-18(29)10-16/h1-11,20,23,25,27,31-32H,12-15H2,(H,30,33)/t20-,23+,25-,27-/m0/s1	C27H26F2N2O6S	544.569	IOAZXSSJEHBWSP-OGMXRKNYSA-N	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC(=CC=C5)F		chebi:35358		lincs	LSM-28979;	;formula	C27H26F2N2O6S
chebi:124783				1-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea		552.706	HDRLPDDVBLCGRV-DKGMKSHISA-N	C31H44N4O5	InChI=1S/C31H44N4O5/c1-21-17-35(22(2)20-36)30(37)27-16-25(33-31(38)32-24-10-13-26(39-4)14-11-24)12-15-28(27)40-29(21)19-34(3)18-23-8-6-5-7-9-23/h10-16,21-23,29,36H,5-9,17-20H2,1-4H3,(H2,32,33,38)/t21-,22+,29+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO				lincs	LSM-36225;	;formula	C31H44N4O5
chebi:90046				Methylephedrine		L-Methylephedrine hydrochloride (JAN)	Erythro-alpha-[1-(dimethylamino)ethyl]benzyl alcohol	2-(dimethylamino)-1-phenylpropan-1-ol	N,N-Dimethylnorephedrine	N-Methylephedrine	N,N-Dimethylnorephedrine2-dimethylamino-1-phenylpropanol	(1Rs,2Rs)-2-dimethylamino-1-phenylpropan-1-ol	179.259	C11H17NO	FMCGSUUBYTWNDP-UHFFFAOYSA-N	Methylephedrin	InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3	Dl-Methylephedrine hydrochloride	CC(C(C1=CC=CC=C1)O)N(C)C	(1R,2S)-(-)-N-Methylephedrine				wikipedia	methylephedrine;	;cas	552-79-4;	;hmdb	HMDB41932;	;pmid	24029555;	;formula	C11H17NO
chebi:108318				3-[(1-methyl-5-tetrazolyl)thio]-1-phenylpyrrolidine-2,5-dione		C12H11N5O2S	CYINJCKAAXWNHN-UHFFFAOYSA-N	InChI=1S/C12H11N5O2S/c1-16-12(13-14-15-16)20-9-7-10(18)17(11(9)19)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3	CN1C(=NN=N1)SC2CC(=O)N(C2=O)C3=CC=CC=C3	289.315				lincs	LSM-19694;	;formula	C12H11N5O2S
chebi:91342				2-[(3-iodophenyl)methylthio]-5-pyridin-4-yl-1,3,4-oxadiazole		C1=CC(=CC(=C1)I)CSC2=NN=C(O2)C3=CC=NC=C3	InChI=1S/C14H10IN3OS/c15-12-3-1-2-10(8-12)9-20-14-18-17-13(19-14)11-4-6-16-7-5-11/h1-8H,9H2	C14H10IN3OS	ZRHRPGSSSVYBRG-UHFFFAOYSA-N	395.220		chebi:35683		lincs	LSM-1030;	;formula	C14H10IN3OS
chebi:85004				sphingadienine-1-phosphate		377.455902	N[C@@H](COP(O)(O)=O)[C@H](O)[*]	C18H36NO5P	sphingosine-1-phosphate d18:2		chebi:77068		formula	C18H36NO5P
chebi:114848				4-[(2-chloro-5-thiazolyl)methylthio]benzoic acid		C11H8ClNO2S2	C1=CC(=CC=C1C(=O)O)SCC2=CN=C(S2)Cl	GHMOISZEIKTQDE-UHFFFAOYSA-N	285.772	InChI=1S/C11H8ClNO2S2/c12-11-13-5-9(17-11)6-16-8-3-1-7(2-4-8)10(14)15/h1-5H,6H2,(H,14,15)		chebi:59126		lincs	LSM-26310;	;formula	C11H8ClNO2S2
chebi:117873				4-(dimethylamino)-N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		MTZUJVYQNWSRMQ-NBCVKUGOSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	C29H50N4O7S	InChI=1S/C29H50N4O7S/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-41(7,37)38)13-14-26(25)40-23(3)11-8-9-16-39-27(21)19-32(6)28(35)12-10-15-31(4)5/h13-14,17,21-23,27,30,34H,8-12,15-16,18-20H2,1-7H3/t21-,22+,23-,27+/m0/s1	598.797		chebi:24995		lincs	LSM-29322;	;formula	C29H50N4O7S
chebi:95526				1-[[(4R,5R)-8-(3-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea		C29H30F2N4O5S	584.636	InChI=1S/C29H30F2N4O5S/c1-18-15-35(19(2)17-36)41(38,39)28-10-7-22(21-6-4-5-20(11-21)14-32)12-26(28)40-27(18)16-34(3)29(37)33-25-13-23(30)8-9-24(25)31/h4-13,18-19,27,36H,15-17H2,1-3H3,(H,33,37)/t18-,19-,27+/m1/s1	KZMWOMHQUKXWRI-KFDHSVMUSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@H](C)CO				lincs	LSM-6905;	;formula	C29H30F2N4O5S
chebi:110182				3,8-dimethyl-5-propan-2-yl-4a,5,6,8a-tetrahydro-1H-naphthalen-2-one		InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h5,7,9,12-14H,6,8H2,1-4H3	218.335	C15H22O	LMILVXQXGKTFSZ-UHFFFAOYSA-N	CC1=CCC(C2C1CC(=O)C(=C2)C)C(C)C				lincs	LSM-21622;	;formula	C15H22O
chebi:73898				Gly-Gln		C7H13N3O4	PNMUAGGSDZXTHX-BYPYZUCNSA-N	NCC(=O)N[C@@H](CCC(N)=O)C(O)=O	glycylglutamine	203.19580	GQ	Gly-L-Gln	Glycyl-Glutamine	InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1	glycyl-L-glutamine		chebi:46761		pmid	23638213	21813386	22446498	20349045;	;hmdb	HMDB28839;	;formula	C7H13N3O4;	;cas	13115-71-4;	;reaxys	2417369;	;metacyc	CPD-13394
chebi:110164				benzoic acid [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ester		C[C@]12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5	InChI=1S/C25H26O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-22H,7,9,11-14H2,1H3/t20?,21?,22?,25-/m0/s1	374.473	HKUKRSLIEVXDMS-DJYNTIJESA-N	C25H26O3				lincs	LSM-21592;	;formula	C25H26O3
chebi:60984				Ac-Cha-Arg-Tic-Nle-betaPhPro-[S(oxaz)L]-NMe2		InChI=1S/C52H73N11O9/c1-5-6-22-38(50(70)62-26-24-37(34-18-11-8-12-19-34)44(62)47(68)59-41(30-64)48-60-42(31-72-48)49(69)61(3)4)58-46(67)43-28-35-20-13-14-21-36(35)29-63(43)51(71)39(23-15-25-55-52(53)54)57-45(66)40(56-32(2)65)27-33-16-9-7-10-17-33/h8,11-14,18-21,31,33,37-41,43-44,64H,5-7,9-10,15-17,22-30H2,1-4H3,(H,56,65)(H,57,66)(H,58,67)(H,59,68)(H4,53,54,55)/t37-,38+,39+,40+,41+,43+,44+/m1/s1	Ac-(Cha)R(Tic)(Nle)betaPhPro[S(oxaz)L]-NMe2	CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1	996.20430	N-{[(3S)-2-(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl}-L-norleucyl-(3R)-L-{(1S)-1-[4-(dimethylcarbamoyl)-1,3-oxazol-2-yl]-2-hydroxyethyl}-3-phenyl-L-prolinamide	YKGSWYUSIPJSTH-HKPHTJTESA-N	AcChaArgTicNlebetaPhPro[S(oxaz)L]NMe2	C52H73N11O9		chebi:25676		pmid	17081730;	;formula	C52H73N11O9
chebi:121507				N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide		InChI=1S/C12H15N3OS2/c1-8(2)6-11-14-15-12(18-11)13-10(16)7-9-4-3-5-17-9/h3-5,8H,6-7H2,1-2H3,(H,13,15,16)	281.400	C12H15N3OS2	SIILNOLGPIOEMP-UHFFFAOYSA-N	CC(C)CC1=NN=C(S1)NC(=O)CC2=CC=CS2				lincs	LSM-32950;	;formula	C12H15N3OS2
chebi:29939				hydridophosphorus(.) (triplet)		PH(2.)	phosphanediyl (triplet)	BHEPBYXIRTUNPN-UHFFFAOYSA-N	hydridophosphorus(.) (triplet)	InChI=1S/HP/h1H	phosphinidene	31.98170	(PH)(2.)	[P][H]	HP				cas	13967-14-1;	;gmelin	279;	;formula	HP
chebi:119982				2-methyl-1-phenyl-5-benzimidazolecarboxylic acid [2-(2-methoxyanilino)-2-oxoethyl] ester		C24H21N3O4	CC1=NC2=C(N1C3=CC=CC=C3)C=CC(=C2)C(=O)OCC(=O)NC4=CC=CC=C4OC	NJBFYOFRRRGHAV-UHFFFAOYSA-N	415.442	InChI=1S/C24H21N3O4/c1-16-25-20-14-17(12-13-21(20)27(16)18-8-4-3-5-9-18)24(29)31-15-23(28)26-19-10-6-7-11-22(19)30-2/h3-14H,15H2,1-2H3,(H,26,28)				lincs	LSM-31425;	;formula	C24H21N3O4
chebi:81471				7alpha-Hydroxydehydroepiandrosterone		C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](O)C=C1C[C@@H](O)CC[C@]31C	7alpha-OH-DHEA	C19H28O3	3beta,7alpha-dihydroxyandrost-5-en-17-one	InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-15,17,20-21H,3-9H2,1-2H3/t12-,13-,14-,15+,17-,18-,19-/m0/s1	304.42380	OLPSAOWBSPXZEA-JIEICEMKSA-N	3beta,7alpha-Dihydroxy-5-androstene-17-one				cas	53-00-9;	;kegg	C18045;	;formula	C19H28O3
chebi:67475				lamesticumin B		488.74220	KYHATJJXUGJUJJ-LUFVGXTESA-N	InChI=1S/C31H52O4/c1-20-10-14-24-28(3,4)26(32)16-18-30(24,7)22(20)12-13-23-21(2)11-15-25(29(5,6)34)31(23,8)19-17-27(33)35-9/h11,22-26,32,34H,1,10,12-19H2,2-9H3/t22-,23-,24-,25-,26-,30+,31+/m0/s1	C31H52O4	COC(=O)CC[C@]1(C)[C@@H](CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C(C)=CC[C@H]1C(C)(C)O	rel-methyl 3-[(1R,2S,6R)-6-(2-hydroxypropan-2-yl)-2-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}-1,3-dimethylcyclohex-3-en-1-yl]propanoate		chebi:25248		pmid	21401117;	;formula	C31H52O4;	;reaxys	21534280
chebi:59103				(4S)-4-isopropenyl-1-methyl-2-methylene-7-oxabicyclo[4.1.0]heptane		FGTDBQOZSXDUKZ-WHXUTIOJSA-N	(4S)-1-methyl-2-methylidene-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane	(S)-5-isopropenyl-2-methyl-2,3-epoxycyclohexenone	(4S)-4-isopropenyl-1-methyl-2-methylene-7-oxabicyclo[4.1.0]heptane	(4S)-1,2-epoxy-4-isopropenyl-1-methyl-6-methylenecyclohexane	C11H16O	164.24410	CC(=C)[C@@H]1CC2OC2(C)C(=C)C1	InChI=1S/C11H16O/c1-7(2)9-5-8(3)11(4)10(6-9)12-11/h9-10H,1,3,5-6H2,2,4H3/t9-,10?,11?/m0/s1		chebi:32955		beilstein	10428978;	;pmid	16780354;	;formula	C11H16O;	;reaxys	10428978
chebi:82790				methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate		279.33150	methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate	InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3	ZQEIXNIJLIKNTD-UHFFFAOYSA-N	C15H21NO4	COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C		chebi:25698	chebi:37622	chebi:25248		formula	C15H21NO4
chebi:75417				dibenzoylmethane		Phenyl phenacyl ketone	InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2	DBM	2-Benzoylacetophenone	1,3-Diphenyl-1,3-propanedione	C15H12O2	1,3-diphenylpropane-1,3-dione	omega-Benzoylacetophenone	O=C(CC(=O)c1ccccc1)c1ccccc1	NZZIMKJIVMHWJC-UHFFFAOYSA-N	omega-benzoylacetophenone	224.25460		chebi:67265	chebi:76224		wikipedia	Dibenzoylmethane;	;lincs	LSM-2003;	;formula	C15H12O2;	;cas	120-46-7;	;pmid	12122651	23586238	21523861	21162108	19706764	21341276;	;reaxys	514910
chebi:106957				N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		C29H42FN3O6S	InChI=1S/C29H42FN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21+,22-,28+/m0/s1	KDWFAOIYLGHTDK-KJZXJLKKSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C	579.726		chebi:24995		lincs	LSM-18311;	;formula	C29H42FN3O6S
chebi:67416				cryptocaryol A		InChI=1S/C30H56O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-24(31)19-25(32)20-26(33)21-27(34)22-28(35)23-29-17-15-18-30(36)37-29/h15,18,24-29,31-35H,2-14,16-17,19-23H2,1H3/t24-,25+,26+,27+,28+,29+/m0/s1	CCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H]1CC=CC(=O)O1	C30H56O7	528.76140	GHNAMLOEGLSFMB-ZHMMVFJOSA-N	(6R)-6-[(2R,4R,6R,8R,10S)-2,4,6,8,10-pentahydroxypentacosyl]-5,6-dihydro-2H-pyran-2-one		chebi:75885		pmid	21539301	23750754;	;formula	C30H56O7;	;reaxys	23730158
chebi:77358				CDP-dipalmitoyl-sn-glycerol		1,2-dipalmitoyl-sn-glycero-3-cytidine 5'-diphosphate	1,2-dipalmitoyl-sn-glycero-3-CDP	CDP-dihexadecanoyl-sn-glycerol	CDP-DG(32:0)	ITYHVANGBZMQML-BQUKFSKHSA-N	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCCCCCCCCCC	CDP-Diacylglycerol(16:0/16:0)	954.07260	InChI=1S/C44H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h31-32,36-37,41-43,50-51H,3-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/t36-,37-,41-,42-,43-/m1/s1	CDP-1,2-dipalmitoylglycerol	CDP-DG(16:0/16:0)	C44H81N3O15P2	CDP-Diacylglycerol(32:0)	5'-O-[({[(2R)-2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]cytidine	1,2-dihexadecanoyl-sn-glycero-3-cytidine 5'-diphosphate	1,2-dihexadecanoyl-sn-glycero-3-CDP		chebi:17962		metacyc	CPD-12815;	;hmdb	HMDB06968;	;pmid	22817898;	;formula	C44H81N3O15P2;	;lipid_maps_instance	LMGP13010003
chebi:125992				[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(2-pyridinyl)methanone		C18H18BrN3O2	C1CN([C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)Br)CO)C(=O)C4=CC=CC=N4	RJOUIUOITMHMDJ-OAUYIBNBSA-N	InChI=1S/C18H18BrN3O2/c19-11-4-5-14-13(9-11)17-12(16(10-23)21-14)6-8-22(17)18(24)15-3-1-2-7-20-15/h1-5,7,9,12,16-17,21,23H,6,8,10H2/t12-,16+,17-/m1/s1	388.259				lincs	LSM-37559;	;formula	C18H18BrN3O2
chebi:117588				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		COCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4	418.484	InChI=1S/C22H30N2O6/c1-28-7-6-23-20(26)11-15-10-17-16-9-14(24-21(27)8-13-2-3-13)4-5-18(16)30-22(17)19(12-25)29-15/h4-5,9,13,15,17,19,22,25H,2-3,6-8,10-12H2,1H3,(H,23,26)(H,24,27)/t15-,17+,19+,22-/m0/s1	C22H30N2O6	HRBYSLULMJVYNQ-YZYYZOEUSA-N				lincs	LSM-29037;	;formula	C22H30N2O6
chebi:90047				TG(16:1(9Z)/18:1(9Z)/20:0)[iso6]		INYBBHQUSIBINH-OMJPTUBSSA-N	1-Palmitoleoyl-2-oleoyl-3-arachidonyl-glycerol	Tracylglycerol(16:1n7/18:1n9/20:0)	TAG(16:1w7/18:1w9/20:0)	Triacylglycerol	TAG(54:2)	C57H106O6	O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCC	InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h21,24,26,29,54H,4-20,22-23,25,27-28,30-53H2,1-3H3/b24-21-,29-26-/t54-/m1/s1	Tracylglycerol(16:1/18:1/20:0)	887.450	TAG(16:1/18:1/20:0)	Tracylglycerol(16:1w7/18:1w9/20:0)	TG(16:1w7/18:1w9/20:0)	TG(54:2)	TAG(16:1n7/18:1n9/20:0)	TG(16:1n7/18:1n9/20:0)	Triglyceride	TG(16:1/18:1/20:0)	Tracylglycerol(54:2)	(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl icosanoate		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05437;	;metacyc	Triacylglycerols;	;formula	C57H106O6;	;pmid	20671299
chebi:122238				1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea		354.445	InChI=1S/C17H30N4O4/c1-3-6-18-17(24)19-14-5-4-13(25-15(14)12-22)11-16(23)21-9-7-20(2)8-10-21/h4-5,13-15,22H,3,6-12H2,1-2H3,(H2,18,19,24)/t13-,14+,15+/m1/s1	CCCNC(=O)N[C@H]1C=C[C@@H](O[C@H]1CO)CC(=O)N2CCN(CC2)C	AVCGIXMUPLIHTE-ILXRZTDVSA-N	C17H30N4O4				lincs	LSM-33681;	;formula	C17H30N4O4
chebi:122619				1-[(4R,7R,8S)-5-[(2-chlorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-methoxyphenyl)urea		595.130	AGBKMZIZBPHKPY-NPKFRGRUSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4Cl	InChI=1S/C32H39ClN4O5/c1-21-17-37(18-23-10-6-7-11-26(23)33)22(2)20-42-28-15-14-24(16-25(28)31(38)36(3)19-30(21)41-5)34-32(39)35-27-12-8-9-13-29(27)40-4/h6-16,21-22,30H,17-20H2,1-5H3,(H2,34,35,39)/t21-,22-,30-/m1/s1	C32H39ClN4O5		chebi:24995		lincs	LSM-34062;	;formula	C32H39ClN4O5
chebi:116737				N-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-2-[[1-oxo-2-(1-oxo-2-isoquinolinyl)ethyl]amino]acetamide		C26H30ClN5O3	C1CN(CCN1CCCNC(=O)CNC(=O)CN2C=CC3=CC=CC=C3C2=O)C4=CC(=CC=C4)Cl	InChI=1S/C26H30ClN5O3/c27-21-6-3-7-22(17-21)31-15-13-30(14-16-31)11-4-10-28-24(33)18-29-25(34)19-32-12-9-20-5-1-2-8-23(20)26(32)35/h1-3,5-9,12,17H,4,10-11,13-16,18-19H2,(H,28,33)(H,29,34)	496.002	QXNDGEQWUVIXRO-UHFFFAOYSA-N		chebi:51569		lincs	LSM-28189;	;formula	C26H30ClN5O3
chebi:112355				1-[4-(4-hydroxyphenyl)-1-piperazinyl]-3-(1H-indol-3-yl)-1-propanone		SQOASKBWAGOZIY-UHFFFAOYSA-N	InChI=1S/C21H23N3O2/c25-18-8-6-17(7-9-18)23-11-13-24(14-12-23)21(26)10-5-16-15-22-20-4-2-1-3-19(16)20/h1-4,6-9,15,22,25H,5,10-14H2	C21H23N3O2	349.427	C1CN(CCN1C2=CC=C(C=C2)O)C(=O)CCC3=CNC4=CC=CC=C43				lincs	LSM-23767;	;formula	C21H23N3O2
chebi:31916				Nogalonic acid methyl ester		C21H16O8	NAME	QBPKMZSXGLNWOB-UHFFFAOYSA-N	396.348	COC(=O)Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1C(=O)CC(C)=O	InChI=1S/C21H16O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,23,27H,6,8H2,1-2H3	Nogalonic acid methyl ester		chebi:22580		kegg	C12415;	;formula	C21H16O8
chebi:124590				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea		RQWJWORVZYGQGA-QQMNAOGKSA-N	470.562	InChI=1S/C25H34N4O5/c1-16-14-29(17(2)15-30)24(31)12-18-11-20(7-10-22(18)34-23(16)13-26-3)28-25(32)27-19-5-8-21(33-4)9-6-19/h5-11,16-17,23,26,30H,12-15H2,1-4H3,(H2,27,28,32)/t16-,17-,23-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CNC)[C@@H](C)CO	C25H34N4O5				lincs	LSM-36032;	;formula	C25H34N4O5
chebi:73877				astechrome		1113.06600	tris[1-(hydroxy-kappaO)-5-methoxy-3-methyl-6-{[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrazin-2(1N)-onato-kappaO]iron	iron(3+) tris[5-methoxy-3-methyl-6-{[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-2-oxopyrazin-1(2H)-olate]	COC1=C(Cc2c[nH]c3c(CC=C(C)C)cccc23)N2O[Fe-3]34(ON5C(Cc6c[nH]c7c(CC=C(C)C)cccc67)=C(OC)N=C(C)C5=[O+]3)(ON3C(Cc5c[nH]c6c(CC=C(C)C)cccc56)=C(OC)N=C(C)C3=[O+]4)[O+]=C2C(C)=N1	OEPBYEBLOCELCQ-UHFFFAOYSA-N	InChI=1S/3C20H22N3O3.Fe/c3*1-12(2)8-9-14-6-5-7-16-15(11-21-18(14)16)10-17-19(26-4)22-13(3)20(24)23(17)25;/h3*5-8,11,21H,9-10H2,1-4H3;/q3*-1;+3	C60H66FeN9O9	ferric tris[5-methoxy-3-methyl-6-{[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-2-oxopyrazin-1(2H)-olate]		chebi:28163		pmid	23360537;	;formula	C60H66FeN9O9;	;reaxys	23281931
chebi:39836				2-(3,4-dihydroxyphenyl)-8-(1,1-dioxidoisothiazolidin-2-yl)-3-hydroxy-6-methyl-4H-chromen-4-one		C19H17NO7S	2-(3,4-dihydroxyphenyl)-8-(1,1-dioxidoisothiazolidin-2-yl)-3-hydroxy-6-methyl-4H-chromen-4-one	2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE	403.40682		chebi:35358		pdbechem	371;	;formula	C19H17NO7S
chebi:35719				sulfamic acids		sulfamic acids				kegg	C01614;	;formula	
chebi:49987				monoatomic krypton		Kr				formula	Kr
chebi:88437				3-Methyl-3-buten-2-one		3- Methyl-3- butene-2- one (methyl isopropenyl ketone)	Methyl butenone	3-methylbut-3-en-2-one	ZGHFDIIVVIFNPS-UHFFFAOYSA-N	Ketone, methyl isopropenyl	3-Methyl-3-buten-2-on	3-Methylbut-3-en-2-one	2-Methyl-1-butene-3-one	84.117	3-Methyl-3-buten-2-on (GERMAN)	3-Methyl-3-Buten-2-one	Methyl isopropenyl ketone	3-Butene-2-one, 3-methyl	3-Methyl-3-butenone	3-Methyl-3-buten-2-one dimer	2-Methyl-1-buten-3-one	3-Methyl-3-butene-2-one	3-Methylene-2-butanone	C5H8O	Propen-2-yl methyl ketone	CH2=C(CH3)C(=O)CH3	Isopropenyl methyl ketone	InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3	C=C(C)C(C)=O	3-BUTEN,2-ONE,3-METHYL METHYL,ISOPROPENYL,KETONE				cas	814-78-8;	;hmdb	HMDB31530;	;pmid	24421258;	;formula	C5H8O
chebi:67154				(+)-3'-hydroxylarreatricin		C[C@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)c(O)c1	HKSHEXWQPGOEAT-ZKINDDDQSA-N	4-[(2R,3S,4R,5R)-5-(4-hydroxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl]benzene-1,2-diol	InChI=1S/C18H20O4/c1-10-11(2)18(13-5-8-15(20)16(21)9-13)22-17(10)12-3-6-14(19)7-4-12/h3-11,17-21H,1-2H3/t10-,11+,17+,18+/m0/s1	C18H20O4	(+)-3'-hydroxylarreatricin	300.34900				metacyc	CPD-14401;	;formula	C18H20O4;	;pmid	12960376
chebi:472657		chebi:3487		cefixime		cefiximum	453.45000	C16H15N5O7S2	InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1	(6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl}amino)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC(O)=O)\\c1csc(N)n1)C(O)=O	OKBVVJOGVLARMR-QSWIMTSFSA-N	7beta-{(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido}-3-ethenyl-3,4-didehydrocepham-4-carboxylic acid	cefixime	cefixima	(-)-cefixim		chebi:23066		beilstein	6025058;	;kegg	C06881	D00258;	;formula	C16H15N5O7S2;	;patent	US4409214	EP30630;	;cas	79350-37-1;	;drugbank	DB00671;	;pmid	17116681
chebi:61889				N(alpha)-acetyl-L-argininate		N(2)-acetyl-L-argininate	InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/p-1/t6-/m0/s1	N(alpha)-acetyl-L-argininate anion	N(2)-acetyl-L-argininate(1-)	N(2)-acetyl-L-argininate anion	N(alpha)-acetyl-L-argininate(1-)	SNEIUMQYRCDYCH-LURJTMIESA-M	CC(=O)N[C@@H](CCCNC(N)=N)C([O-])=O	C8H15N4O3	215.22970	(2S)-2-acetamido-5-carbamimidamidopentanoate		chebi:59874		formula	C8H15N4O3
chebi:8068				Phenmetrazine hydrochloride		Phenmetrazine hydrochloride	InChI=1S/C11H15NO.ClH/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10;/h2-6,9,11-12H,7-8H2,1H3;1H	C11H15NO.HCl	Preludin	Cl.CC1NCCOC1c1ccccc1	VJNXVAVKCZJOFQ-UHFFFAOYSA-N				cas	1707-14-8;	;kegg	D05454	C07433;	;formula	C11H15NO.HCl
chebi:123408				2-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]benzoic acid methyl ester		InChI=1S/C16H14N2O5/c1-21-15(19)11-4-2-3-5-12(11)18-16(20)17-10-6-7-13-14(8-10)23-9-22-13/h2-8H,9H2,1H3,(H2,17,18,20)	COC(=O)C1=CC=CC=C1NC(=O)NC2=CC3=C(C=C2)OCO3	C16H14N2O5	SEOQVRQVJFXJGL-UHFFFAOYSA-N	314.293		chebi:36054		lincs	LSM-34850;	;formula	C16H14N2O5
chebi:35049				YC 170		InChI=1S/C28H26ClN3O3/c1-18-24(27(33)32-21-11-4-3-5-12-21)26(22-13-6-7-14-23(22)29)25(19(2)31-18)28(34)35-17-15-20-10-8-9-16-30-20/h3-14,16,26,31H,15,17H2,1-2H3,(H,32,33)	C28H26ClN3O3	487.978	YC 170	CC1=C(C(c2ccccc2Cl)C(C(=O)OCCc2ccccn2)=C(C)N1)C(=O)Nc1ccccc1	YGKDFWHVQNDMLG-UHFFFAOYSA-N		chebi:13248		cas	59946-73-5;	;kegg	C13760;	;formula	C28H26ClN3O3
chebi:114930				N-(3-bicyclo[2.2.1]heptanyl)-2-[5-(4-chlorophenyl)-2-tetrazolyl]acetamide		InChI=1S/C16H18ClN5O/c17-13-5-3-11(4-6-13)16-19-21-22(20-16)9-15(23)18-14-8-10-1-2-12(14)7-10/h3-6,10,12,14H,1-2,7-9H2,(H,18,23)	C1CC2CC1CC2NC(=O)CN3N=C(N=N3)C4=CC=C(C=C4)Cl	C16H18ClN5O	VMEDHRYDUGZJAU-UHFFFAOYSA-N	331.801				lincs	LSM-26393;	;formula	C16H18ClN5O
chebi:76649				astressin		fHLLREVLE-Nle-ARAEQLAQ-cyclo-(EAHK)NRKL-Nle-EII-NH2	3563.16170	D-phenylalanyl-L-histidyl-L-leucyl-L-leucyl-L-arginyl-L-alpha-glutamyl-L-valyl-L-leucyl-L-alpha-glutamyl-L-norleucyl-L-alanyl-L-arginyl-L-alanyl-L-alpha-glutamyl-L-glutaminyl-L-leucyl-L-alanyl-L-glutaminyl-cyclo-(L-alpha-glutamyl-L-alanyl-L-histidyl-L-lysyl)-L-asparaginyl-L-arginyl-L-lysyl-L-leucyl-L-norleucyl-L-alpha-glutamyl-L-isoleucyl-L-isoleucinamide	HPYIIXJJVYSMCV-MGDXKYBTSA-N	[D-Phe(12), Nle(21,38), Glu(30), Lys(33)]-corticotropin releasing factor fragment 12-41	D-Phe-His-Leu-Leu-Arg-Glu-Val-Leu-Glu-Nle-Ala-Arg-Ala-Glu-Gln-Leu-Ala-Gln-cyclo-(Glu-Ala-His-Lys)-Asn-Arg-Lys-Leu-Nle-Glu-Ile-Ile-NH2	AST	[D-Phe(12), Nle(21,38), Glu(30), Lys(33)]-CRF (12-41)	InChI=1S/C161H269N49O42/c1-23-27-41-96(189-145(239)107(52-59-123(217)218)199-152(246)114(71-84(13)14)207-157(251)126(85(15)16)208-147(241)108(53-60-124(219)220)197-140(234)102(47-38-66-179-161(172)173)193-151(245)112(69-82(9)10)204-153(247)113(70-83(11)12)205-155(249)116(74-94-77-175-79-181-94)201-134(228)95(163)72-92-39-30-29-31-40-92)135(229)182-88(19)130(224)186-100(45-36-64-177-159(168)169)136(230)183-89(20)131(225)188-106(51-58-122(215)216)144(238)195-104(49-56-119(165)212)146(240)202-110(67-80(5)6)149(243)185-90(21)132(226)187-103(48-55-118(164)211)143(237)196-105-50-57-121(214)176-63-35-33-44-99(192-154(248)115(73-93-76-174-78-180-93)200-133(227)91(22)184-137(105)231)142(236)206-117(75-120(166)213)156(250)194-101(46-37-65-178-160(170)171)139(233)190-98(43-32-34-62-162)141(235)203-111(68-81(7)8)150(244)191-97(42-28-24-2)138(232)198-109(54-61-125(221)222)148(242)210-128(87(18)26-4)158(252)209-127(129(167)223)86(17)25-3/h29-31,39-40,76-91,95-117,126-128H,23-28,32-38,41-75,162-163H2,1-22H3,(H2,164,211)(H2,165,212)(H2,166,213)(H2,167,223)(H,174,180)(H,175,181)(H,176,214)(H,182,229)(H,183,230)(H,184,231)(H,185,243)(H,186,224)(H,187,226)(H,188,225)(H,189,239)(H,190,233)(H,191,244)(H,192,248)(H,193,245)(H,194,250)(H,195,238)(H,196,237)(H,197,234)(H,198,232)(H,199,246)(H,200,227)(H,201,228)(H,202,240)(H,203,235)(H,204,247)(H,205,249)(H,206,236)(H,207,251)(H,208,241)(H,209,252)(H,210,242)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H4,168,169,177)(H4,170,171,178)(H4,172,173,179)/t86-,87-,88-,89-,90-,91-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,126-,127-,128-/m0/s1	CCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(N)=O	C161H269N49O42		chebi:15841	chebi:24613		cas	170809-51-5;	;patent	US2002035083;	;pmid	24269930	24290358;	;formula	C161H269N49O42;	;reaxys	14669775
chebi:119407				LSM-30856		InChI=1S/C34H40N4O5/c1-22-18-38(23(2)20-39)33(40)32-31(28-12-8-9-13-29(28)37(32)4)27-11-7-6-10-24(27)21-43-30(22)19-36(3)34(41)35-25-14-16-26(42-5)17-15-25/h6-17,22-23,30,39H,18-21H2,1-5H3,(H,35,41)/t22-,23-,30+/m1/s1	C34H40N4O5	584.706	VWHOEYJBVKWJDQ-JWUQWVJQSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:46867		lincs	LSM-30856;	;formula	C34H40N4O5
chebi:70455				2'''-episilvestrol		[H][C@@]1(CO[C@H](OC)[C@H](Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c3ccccc3)c3ccc(OC)cc3)c2)O1)[C@H](O)CO	GVKXFVCXBFGBCD-GTDORJALSA-N	InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25-,26-,27-,29-,31+,32-,33+,34+/m1/s1	654.65770	C34H38O13		chebi:71504		pmid	20939540;	;formula	C34H38O13
chebi:10440				(-)-beta-santalene		204.35110	(1S,2R,4R)-2-methyl-3-methylidene-2-(4-methylpent-3-en-1-yl)bicyclo[2.2.1]heptane	(1S-exo)-2-methyl-3-methylene-2-(4-methyl-3-pentenyl)bicyclo[2.2.1]heptane	CC(C)=CCC[C@]1(C)[C@H]2CC[C@H](C2)C1=C	InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15+/m1/s1	beta-Santalene	PGBNIHXXFQBCPU-ILXRZTDVSA-N	(-)-beta-santalene	C15H24				metacyc	CPD-11378;	;kegg	C09718;	;formula	C15H24;	;cas	511-59-1;	;patent	WO2010067309;	;reaxys	3126764;	;knapsack	C00003181;	;pmid	4796661
chebi:107486				N-[5-(1H-benzimidazol-2-ylmethylidene)-4-oxo-2-sulfanylidene-3-thiazolidinyl]-4-methylbenzenesulfonamide		CC1=CC=C(C=C1)S(=O)(=O)NN2C(=O)C(=CC3=NC4=CC=CC=C4N3)SC2=S	GMJPYLQWRLAORZ-UHFFFAOYSA-N	C18H14N4O3S3	InChI=1S/C18H14N4O3S3/c1-11-6-8-12(9-7-11)28(24,25)21-22-17(23)15(27-18(22)26)10-16-19-13-4-2-3-5-14(13)20-16/h2-10,21H,1H3,(H,19,20)	430.528		chebi:35358		lincs	LSM-18841;	;formula	C18H14N4O3S3
chebi:101611				(2R,3S,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		InChI=1S/C19H22N2O/c20-12-17-19(18(13-22)21-17)16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h8-11,14,17-19,21-22H,1-5,13H2/t17-,18+,19-/m0/s1	C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N[C@H]3C#N)CO	C19H22N2O	ANDSQWRABKLSGR-OTWHNJEPSA-N	294.391				lincs	LSM-12974;	;formula	C19H22N2O
chebi:114604				N-[4-[5-(2-furanyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-phenoxybutanamide		389.405	InChI=1S/C22H19N3O4/c1-2-18(28-17-7-4-3-5-8-17)20(26)23-16-12-10-15(11-13-16)21-24-25-22(29-21)19-9-6-14-27-19/h3-14,18H,2H2,1H3,(H,23,26)	C22H19N3O4	CCC(C(=O)NC1=CC=C(C=C1)C2=NN=C(O2)C3=CC=CO3)OC4=CC=CC=C4	IKIHJVJWZYYSGE-UHFFFAOYSA-N		chebi:13248		lincs	LSM-26066;	;formula	C22H19N3O4
chebi:70823				polyprenyl D-glucosyl phosphate		polyprenylphosphate-D-glucose	C6H13O9P(C5H8)n	polyprenyl glucosyl phosphate		chebi:17223		formula	C6H13O9P(C5H8)n
chebi:114174				(2S)-2-[(4S,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C22H30N2O4S/c1-16-13-24(17(2)15-25)29(26,27)22-11-10-19(18-8-6-5-7-9-18)12-20(22)28-21(16)14-23(3)4/h5-12,16-17,21,25H,13-15H2,1-4H3/t16-,17-,21+/m0/s1	418.552	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3)O[C@@H]1CN(C)C)[C@@H](C)CO	VRPITXDQEALDAT-XGHQBKJUSA-N	C22H30N2O4S		chebi:35618		lincs	LSM-25605;	;formula	C22H30N2O4S
chebi:109533				LSM-20934		ZZJYIKPMDIWRSN-HWBMXIPRSA-N	InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1	CC(C)(C)[C@@]1(CCN2C[C@H]3C4=CC=CC=C4CCC5=C3C(=CC=C5)[C@@H]2C1)O	C25H31NO	361.521				lincs	LSM-20934;	;formula	C25H31NO
chebi:29501				6-Acetophenazine-1-carboxylic acid		InChI=1S/C15H10N2O3/c1-8(18)9-4-2-6-11-13(9)16-12-7-3-5-10(15(19)20)14(12)17-11/h2-7H,1H3,(H,19,20)	CC(=O)c1cccc2nc3c(cccc3nc12)C(O)=O	266.252	C15H10N2O3	6-Acetophenazine-1-carboxylic acid	VRKHKGIAJQUVOY-UHFFFAOYSA-N	6-Acetylphenazine-1-carboxylic acid				kegg	C12120;	;formula	C15H10N2O3
chebi:9185				Solamargine		MBWUSSKCCUMJHO-ZGXDEBHDSA-N	InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1	868.061	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CN1	C45H73NO15	Solamargine				cas	20311-51-7;	;kegg	C10819;	;knapsack	C00002260;	;formula	C45H73NO15
chebi:93872				6-(6-amino-8-bromo-9-purinyl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol		408.102	DVKQVRZMKBDMDH-UHFFFAOYSA-N	C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3Br)O)OP(=O)(O1)O	C10H11BrN5O6P	InChI=1S/C10H11BrN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)		chebi:19834		lincs	LSM-4446;	;formula	C10H11BrN5O6P
chebi:4896				Ethyl(E,Z)-decadienoate		Ethyl(E,Z)-decadienoate	2,4-Decadienoic acid, ethyl ester, (2E,4Z)-	InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+	OPCRGEVPIBLWAY-QNRZBPGKSA-N	C12H20O2	Ethyl trans-2,cis-4-decadienoate	CCCCC\\C=C/C=C/C(=O)OCC	196.286		chebi:35748		cas	3025-30-7;	;kegg	C08486;	;knapsack	C00001309;	;formula	C12H20O2
chebi:29777				(methylidyneammoniumyl)selanide		methylidyneazane selenide	(methylidyneammoniumyl)selanide	NAEXGKUESVJYCL-UHFFFAOYSA-N	HCNSe	[Se]=N#C	CHNSe	InChI=1S/CHNSe/c1-2-3/h1H	hydrido(selanatonitrato-kappaN)carbon	[CH(NSe)]	105.98538				beilstein	7985835;	;formula	CHNSe
chebi:39531				(4S)-1-[(4-butoxyphenyl)sulfonyl]-N-hydroxy-4-[(methylsulfonyl)amino]-D-prolinamide		(4S)-1-[(4-butoxyphenyl)sulfonyl]-N-hydroxy-4-[(methylsulfonyl)amino]-D-prolinamide	C16H25N3O7S2	[H]ON([H])C(=O)[C@]1([H])N(C([H])([H])[C@@]([H])(N([H])S(=O)(=O)C([H])([H])[H])C1([H])[H])S(=O)(=O)c1c([H])c([H])c(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c1[H]	InChI=1S/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1	ULDXUWXTVRRUND-SWLSCSKDSA-N	435.51772	(1N)-4-N-BUTOXYPHENYLSULFONYL-(2R)-N-HYDROXYCARBOXAMIDO-(4S)-METHANESULFONYLAMINO-PYRROLIDINE		chebi:46781	chebi:35358		pdbechem	111;	;formula	C16H25N3O7S2
chebi:78609				5'-d[CCGTCCATAATCACTCGC]-3'		5379.50090	C172H221N62O106P17	DNA (5'-D(*CP*CP*GP*TP*CP*CP*AP*TP*AP*AP*TP*CP*AP*CP*TP*CP*GP*C)-3')	5'-CCGTCCATAATCACTCGC-3'	InChI=1S/C172H221N62O106P17/c1-71-39-225(169(251)213-153(71)237)127-29-83(331-349(271,272)294-49-99-82(28-126(312-99)224-20-12-118(180)208-168(224)250)330-347(267,268)304-59-109-91(37-135(322-109)233-69-199-141-151(233)209-159(185)211-157(141)241)335-341(255,256)289-44-94-75(236)21-119(307-94)217-13-5-111(173)201-161(217)243)101(314-127)51-296-344(261,262)326-79-25-123(221-17-9-115(177)205-165(221)247)313-100(79)50-295-353(279,280)336-87-33-131(229-65-195-137-143(181)187-61-191-147(137)229)318-105(87)55-300-346(265,266)329-81-27-125(223-19-11-117(179)207-167(223)249)311-98(81)48-293-351(275,276)332-84-30-128(226-40-72(2)154(238)214-170(226)252)315-102(84)52-297-355(283,284)338-89-35-133(231-67-197-139-145(183)189-63-193-149(139)231)321-108(89)58-303-357(287,288)339-90-36-134(232-68-198-140-146(184)190-64-194-150(140)232)320-107(90)57-302-352(277,278)334-86-32-130(228-42-74(4)156(240)216-172(228)254)316-103(86)53-298-354(281,282)337-88-34-132(230-66-196-138-144(182)188-62-192-148(138)230)319-106(88)56-301-345(263,264)328-80-26-124(222-18-10-116(178)206-166(222)248)309-96(80)46-291-343(259,260)325-78-24-122(220-16-8-114(176)204-164(220)246)310-97(78)47-292-350(273,274)333-85-31-129(227-41-73(3)155(239)215-171(227)253)317-104(85)54-299-356(285,286)340-92-38-136(234-70-200-142-152(234)210-160(186)212-158(142)242)323-110(92)60-305-348(269,270)327-77-23-121(219-15-7-113(175)203-163(219)245)308-95(77)45-290-342(257,258)324-76-22-120(306-93(76)43-235)218-14-6-112(174)202-162(218)244/h5-20,39-42,61-70,75-110,119-136,235-236H,21-38,43-60H2,1-4H3,(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H2,173,201,243)(H2,174,202,244)(H2,175,203,245)(H2,176,204,246)(H2,177,205,247)(H2,178,206,248)(H2,179,207,249)(H2,180,208,250)(H2,181,187,191)(H2,182,188,192)(H2,183,189,193)(H2,184,190,194)(H,213,237,251)(H,214,238,252)(H,215,239,253)(H,216,240,254)(H3,185,209,211,241)(H3,186,210,212,242)/t75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+/m0/s1	Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)O2)c(=O)[nH]c1=O	NJXNICOIHPHKJU-WGZXCTOISA-N				pmid	23519658;	;formula	C172H221N62O106P17
chebi:71948				tyrocidine B		[H][C@@]1(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@]2([H])CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC1=O)C(C)C	cyclo(L-asparaginyl-L-glutaminyl-L-tyrosyl-L-valyl-L-ornithyl-L-leucyl-D-phenylalanyl-L-prolyl-L-tryptophyl-D-phenylalanyl)	InChI=1S/C68H88N14O13/c1-38(2)31-49-61(88)80-54(34-41-17-9-6-10-18-41)68(95)82-30-14-22-55(82)66(93)79-52(35-43-37-72-46-20-12-11-19-45(43)46)63(90)77-50(32-40-15-7-5-8-16-40)62(89)78-53(36-57(71)85)64(91)73-48(27-28-56(70)84)60(87)76-51(33-42-23-25-44(83)26-24-42)65(92)81-58(39(3)4)67(94)74-47(21-13-29-69)59(86)75-49/h5-12,15-20,23-26,37-39,47-55,58,72,83H,13-14,21-22,27-36,69H2,1-4H3,(H2,70,84)(H2,71,85)(H,73,91)(H,74,94)(H,75,86)(H,76,87)(H,77,90)(H,78,89)(H,79,93)(H,80,88)(H,81,92)/t47-,48-,49-,50+,51-,52-,53-,54+,55-,58-/m0/s1	PUVWPDQSNYAMEH-UQHIYWQBSA-N	1309.51230	cyclo-(D-Phe-Pro-Trp-D-Phe-Asn-Gln-Tyr-Val-Orn-Leu)	C68H88N14O13		chebi:25903	chebi:24613		pmid	4987425	5009436;	;formula	C68H88N14O13;	;reaxys	505981
chebi:68291				inumakal		11-hydroxy-14-(propan-2-yl)podocarpa-8,11,13-trien-16-al	InChI=1S/C20H28O2/c1-13(2)14-6-8-16(22)18-15(14)7-9-17-19(3,12-21)10-5-11-20(17,18)4/h6,8,12-13,17,22H,5,7,9-11H2,1-4H3/t17-,19+,20-/m0/s1	RIRYTDSIVDSPCY-SXLOBPIMSA-N	C20H28O2	300.43510	[H][C@@]12CCc3c(ccc(O)c3[C@@]1(C)CCC[C@]2(C)C=O)C(C)C		chebi:17478		pmid	21306129;	;formula	C20H28O2;	;reaxys	21394581
chebi:94737				(2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenylthio)propanoic acid		InChI=1S/C25H41NO3S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-30-18-24(25(28)29)26-23(6)27/h10,12,14,16,24H,7-9,11,13,15,17-18H2,1-6H3,(H,26,27)(H,28,29)/t24-/m0/s1	C25H41NO3S	CC(=CCCC(=CCCC(=CCCC(=CCSC[C@@H](C(=O)O)NC(=O)C)C)C)C)C	PKFBJSDMCRJYDC-DEOSSOPVSA-N	435.665				lincs	LSM-5828;	;formula	C25H41NO3S
chebi:34965				S9947		InChI=1S/C29H27N3O3/c33-28(31-19-17-24-13-8-9-18-30-24)27-16-7-6-15-26(27)25-14-5-4-12-23(25)20-32-29(34)35-21-22-10-2-1-3-11-22/h1-16,18H,17,19-21H2,(H,31,33)(H,32,34)	O=C(NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)OCc1ccccc1	2'-(Benzyloxycarbonylaminomethyl)biphenyl-2-carboxylic acid 2-(2-pyridyl)ethylamide	FLOLVFLAXFXKBU-UHFFFAOYSA-N	S9947	C29H27N3O3	465.544				kegg	C13771;	;formula	C29H27N3O3
chebi:86616				Ethyl-4-hydroxybenzoate		InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3	C=1(C=CC(=CC1)O)C(=O)OCC	C9H10O3	NUVBSKCKDOMJSU-UHFFFAOYSA-N	166.06299417999998		chebi:36054		formula	C9H10O3
chebi:34269				2-chlorobiphenyl		C12H9Cl	InChI=1S/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H	o-chlorodiphenyl	2-chlorodiphenyl	o-chlorobiphenyl	2-Chlorobiphenyl	Clc1ccccc1-c1ccccc1	188.65256	2-chloro-1,1'-biphenyl	2-Chlorbiphenyl	1-chloro-2-phenylbenzene	PCB 1	LAXBNTIAOJWAOP-UHFFFAOYSA-N	2-Monochlorobiphenyl		chebi:36717		beilstein	1907934;	;kegg	C14353;	;gmelin	407900;	;formula	C12H9Cl;	;cas	2051-60-7;	;pmid	23434481	23801320	22142725;	;reaxys	1907934
chebi:51249				Alexa Fluor 594 meta-isomer		819.85550	CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=CC1(C)C)c1ccc(cc1C(O)=O)C(=O)ON1C(=O)CCC1=O	KWHCBZDWVYWWLE-UHFFFAOYSA-N	C39H37N3O13S2	InChI=1S/C39H37N3O13S2/c1-38(2)16-21(18-56(48,49)50)24-12-27-31(14-29(24)40(38)5)54-32-15-30-25(22(19-57(51,52)53)17-39(3,4)41(30)6)13-28(32)35(27)23-8-7-20(11-26(23)36(45)46)37(47)55-42-33(43)9-10-34(42)44/h7-8,11-17H,9-10,18-19H2,1-6H3,(H2-,45,46,48,49,50,51,52,53)	[6-(2-carboxy-4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-1,2,2,10,10,11-hexamethyl-8-(sulfomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-4-yl]methanesulfonate		chebi:51248		formula	C39H37N3O13S2
chebi:31288				Bisbentiamine		C38H42N8O6S2	Bisbentiamine				cas	2667-89-2;	;kegg	D01284;	;formula	C38H42N8O6S2
chebi:50608				(2S)-2-hydroxy-3-oxobutyl phosphate		CC(=O)[C@@H](O)COP(O)(O)=O	InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/t4-/m0/s1	OKYHYXLCTGGOLM-BYPYZUCNSA-N	1-deoxy-L-glycero-tetrulose 4-phosphate	(3S)-3-hydroxy-4-(phosphonooxy)butan-2-one	3,4-Dihydroxy-2-butanone-4-phosphate	L-3,4-dihydroxybutan-2-one 4-phosphate	3,4-Dhbp	C4H9O6P	(S)-3-hydroxy-4-(phosphonooxy)-2-butanone	(2S)-2-hydroxy-3-oxobutyl dihydrogen phosphate	184.08442		chebi:50606		beilstein	8764138;	;cas	130971-02-7;	;formula	C4H9O6P
chebi:79927				2-Amino-1,2-bis(p-chlorophenyl)ethanol		C14H13Cl2NO	InChI=1S/C14H13Cl2NO/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8,13-14,18H,17H2	NC(C(O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	ILMMSBJXXQIEEM-UHFFFAOYSA-N	282.16500				kegg	C15427;	;formula	C14H13Cl2NO
chebi:61937				alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-)		D-Man-alpha-(1->3)-[D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol	C54H92N2O32P2(C5H8)n	alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol	alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-D-glucopyranosyl dolichyl diphosphate		chebi:57570		pmid	15987956	11278778	19929855	15044395	19282279;	;formula	C54H92N2O32P2(C5H8)n
chebi:89821				DG(22:2(13Z,16Z)/14:1(9Z)/0:0)		DAG(22:2/14:1)	Diacylglycerol	C39H70O5	Diglyceride	DAG(22:2w6/14:1w5)	1-Docosadienoyl-2-myristoleoyl-sn-glycerol	Diacylglycerol(22:2/14:1)	(2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl (13Z,16Z)-docosa-13,16-dienoate	618.972	DAG(22:2n6/14:1n5)	DG(22:2w6/14:1w5)	InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h10-13,16-17,37,40H,3-9,14-15,18-36H2,1-2H3/b12-10-,13-11-,17-16-/t37-/m0/s1	C([C@@](COC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])O	DAG(36:3)	Diacylglycerol(22:2w6/14:1w5)	Diacylglycerol(22:2n6/14:1n5)	DG(22:2n6/14:1n5)	XMQZLKOQIZBZII-VXBBTDFSSA-N	Diacylglycerol(36:3)	DG(36:3)	DG(22:2/14:1)		chebi:18035		hmdb	HMDB07647;	;pmid	20671299;	;formula	C39H70O5
chebi:131647				androstane sulfate		androstane steroid sulfates	androstane sulfate	androstane steroid sulfate		chebi:16158		formula	
chebi:101326				1-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-cyclopentylurea		457.563	InChI=1S/C25H35N3O5/c29-15-22-24-20(13-18(32-22)14-23(30)28-10-4-1-5-11-28)19-12-17(8-9-21(19)33-24)27-25(31)26-16-6-2-3-7-16/h8-9,12,16,18,20,22,24,29H,1-7,10-11,13-15H2,(H2,26,27,31)/t18-,20-,22+,24+/m1/s1	C1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5	C25H35N3O5	GFIPGJIGSRXJBU-NROSNUSPSA-N				lincs	LSM-12692;	;formula	C25H35N3O5
chebi:42700				2-deoxy-2-fluoro-beta-L-fucose		C[C@@H]1O[C@H](O)[C@@H](F)[C@H](O)[C@@H]1O	C6H11FO4	2,6-dideoxy-2-fluoro-beta-L-galactopyranose	InChI=1S/C6H11FO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,1H3/t2-,3-,4+,5-,6-/m0/s1	2-deoxy-2-fluoro-beta-L-fucopyranose	166.14754	2-DEOXY-2-FLUORO-BETA-L-FUCOPYRANOSE	IRKXGKIPOMIQOD-QYESYBIKSA-N				beilstein	5243689;	;pdbechem	FUF;	;reaxys	5243689;	;formula	C6H11FO4
chebi:108859				1-[[(2S,3S)-9-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		ICEMUJZXENLAMO-JOUUIMRQSA-N	C35H45N5O5	InChI=1S/C35H45N5O5/c1-23-20-40(24(2)22-41)33(42)19-26-18-28(37-34(43)36-27-12-5-4-6-13-27)16-17-31(26)45-32(23)21-39(3)35(44)38-30-15-9-11-25-10-7-8-14-29(25)30/h7-11,14-18,23-24,27,32,41H,4-6,12-13,19-22H2,1-3H3,(H,38,44)(H2,36,37,43)/t23-,24+,32+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	615.764				lincs	LSM-20258;	;formula	C35H45N5O5
chebi:34342				3-methylcholanthrene		20-MC	C21H16	3-MCA	3-Methylcholanthrene	MCA	3-methyl-1,2-dihydrobenzo[j]aceanthrylene	1,2-Dihydro-3-methylbenz(j)aceanthrylene	Cc1ccc2cc3c(ccc4ccccc34)c3CCc1c23	Methylcholanthrene	3-MC	268.35174	MC	PPQNQXQZIWHJRB-UHFFFAOYSA-N	3-methyl-1,2-dihydrocyclopenta[ij]tetraphene	InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3	20-Methylcholanthrene				wikipedia	Methylcholanthrene;	;beilstein	1913890;	;lincs	LSM-5711;	;kegg	C14470;	;formula	C21H16;	;cas	56-49-5;	;pmid	7561049	26076008	24658119	16359657	11922910;	;reaxys	1913890
chebi:112234				N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-2-propenamide		COC1=C(C=CC(=C1)C=C(C#N)C(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)OCC(=O)NC3=CC=CC(=C3)C(F)(F)F	597.894	InChI=1S/C27H18ClF6N3O4/c1-40-23-10-15(9-16(13-35)25(39)37-21-12-18(27(32,33)34)6-7-20(21)28)5-8-22(23)41-14-24(38)36-19-4-2-3-17(11-19)26(29,30)31/h2-12H,14H2,1H3,(H,36,38)(H,37,39)	C27H18ClF6N3O4	RZNOUJVZRGPNED-UHFFFAOYSA-N		chebi:23247		lincs	LSM-23646;	;formula	C27H18ClF6N3O4
chebi:15536		chebi:25893	chebi:14752	chebi:7981		pentanoyl-CoA		CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pentanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)	coenzyme A S-pentanoate	5:0-CoA	S-valeryl-CoA	Valeryl-coenzyme A	Pentanoyl-CoA	pentanoyl-coenzyme A	InChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1	RXUATCUKICAIOA-ZMHDXICWSA-N	valeryl-coenzyme A	C26H44N7O17P3S	S-valeryl-coenzyme-A	851.65182	S-Valeryl-coenzym-A	valeryl-CoA	C5:0-CoA		chebi:61905		kegg	C00888;	;hmdb	HMDB13037;	;formula	C26H44N7O17P3S;	;cas	4752-33-4;	;pmid	11879205	19860832	3597403	16133321;	;reaxys	78329
chebi:121451				N-[[3-chloro-2-(1-pyrrolidinyl)anilino]-sulfanylidenemethyl]butanamide		AOWRQRVBAUXZMU-UHFFFAOYSA-N	InChI=1S/C15H20ClN3OS/c1-2-6-13(20)18-15(21)17-12-8-5-7-11(16)14(12)19-9-3-4-10-19/h5,7-8H,2-4,6,9-10H2,1H3,(H2,17,18,20,21)	325.858	C15H20ClN3OS	CCCC(=O)NC(=S)NC1=C(C(=CC=C1)Cl)N2CCCC2				lincs	LSM-32894;	;formula	C15H20ClN3OS
chebi:72639				13-HODE		C18H32O3	13-hydroxy-9Z,11E-octadecadienoic acid	296.44490	CCCCCC(O)\\C=C\\C=C/CCCCCCCC(O)=O	HNICUWMFWZBIFP-BSZOFBHHSA-N	(9Z,11E)-13-hydroxyoctadeca-9,11-dienoic acid	Coriolic acid	InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+	13-hydroxy-cis-9,trans-11-octadecadienoic acid		chebi:36328		reaxys	1913985;	;formula	C18H32O3;	;lipid_maps_instance	LMFA02000154
chebi:58210				FMN(3-)		flavin mononucleotide(3-)	riboflavin 5'-phosphate(3-)	FMN trianion	ANKZYBDXHMZBDK-SCRDCRAPSA-K	riboflavin 5'-phosphate trianion	riboflavin 5'-monophosphate trianion	riboflavin 5'-monophosphate(3-)	C12=NC([N-]C(C1=NC=3C(N2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)=CC(=C(C3)C)C)=O)=O	C17H18N4O9P	1-deoxy-1-(7,8-dimethyl-2,4-dioxo-2H-benzo[g]pteridin-3-id-10(4H)-yl)-5-O-phosphonato-D-ribitol	FMN	7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-(phosphonatooxy)pentyl]-2H,3H,4H,10H-benzo[g]pteridin-3-ide	453.321	flavin mononucleotide trianion	InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3,20,25,26,27,28,29)/p-3/t11-,12+,14-/m0/s1				formula	C17H18N4O9P
chebi:68022				sanggenol H		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C[C@@]12Oc3cc(O)cc(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc21	506.58680	InChI=1S/C30H34O7/c1-18(2)7-5-8-19(3)9-6-10-20(4)13-14-29-23-12-11-21(31)16-25(23)37-30(29,35)28(34)27-24(33)15-22(32)17-26(27)36-29/h7,9,11-13,15-17,31-33,35H,5-6,8,10,14H2,1-4H3/b19-9+,20-13+/t29-,30-/m0/s1	(5aS,10aR)-1,3,8,10a-tetrahydroxy-5a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-5a,10a-dihydro-11H-[1]benzofuro[3,2-b]chromen-11-one	CPWWQVCCRBAKMX-KHAFAKOJSA-N	C30H34O7				reaxys	21444294;	;formula	C30H34O7;	;pmid	21401118
chebi:131318				LSM-39675		QFSKOESEFSVCGT-QMMLZNLJSA-N	InChI=1S/C23H31N3O5/c1-25-11-4-5-22(27)26(2)15-21-20(29-3)9-7-17(31-21)10-12-30-19-8-6-16(14-24)13-18(19)23(25)28/h6,8,13,17,20-21H,4-5,7,9-12,15H2,1-3H3/t17-,20+,21+/m1/s1	C23H31N3O5	429.510	CN1CCCC(=O)N(C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C		chebi:24995		lincs	LSM-39675;	;formula	C23H31N3O5
chebi:16261		chebi:13964	chebi:3599		chitosan		Deacetylchitin	Chitosan	beta-1,4-Poly-D-glucosamine	(1->4)-2-amino-2-deoxy-beta-D-glucan	H2O(C6H11NO4)n	[4)-beta-D-GlcpN(1->]n	poliglusam				cas	9012-76-4;	;kegg	G10536	C00734;	;formula	H2O(C6H11NO4)n
chebi:100413				3-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		559.697	C33H41N3O5	OXAYHDRNXZXDOZ-ISTJGCCRSA-N	InChI=1S/C33H41N3O5/c1-23-20-36(17-16-25-10-7-6-8-11-25)24(2)22-41-30-15-14-27(19-29(30)33(38)35(3)21-31(23)40-5)34-32(37)26-12-9-13-28(18-26)39-4/h6-15,18-19,23-24,31H,16-17,20-22H2,1-5H3,(H,34,37)/t23-,24-,31+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4		chebi:24995		lincs	LSM-11788;	;formula	C33H41N3O5
chebi:116097				4-(4-acetylphenoxy)butanoic acid [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl ester		C21H19ClN2O5	InChI=1S/C21H19ClN2O5/c1-14(25)15-6-10-18(11-7-15)27-12-2-3-20(26)28-13-19-23-24-21(29-19)16-4-8-17(22)9-5-16/h4-11H,2-3,12-13H2,1H3	CC(=O)C1=CC=C(C=C1)OCCCC(=O)OCC2=NN=C(O2)C3=CC=C(C=C3)Cl	SBWWJGMNCQQHKA-UHFFFAOYSA-N	414.840		chebi:76224		lincs	LSM-27553;	;formula	C21H19ClN2O5
chebi:57444				12(S)-HPETE(1-)		InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1	C20H31O4	ZIOZYRSDNLNNNJ-LQWMCKPYSA-M	(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate	(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoate	12(S)-HPETE anion	CCCCC\\C=C/C[C@H](OO)\\C=C\\C=C/C\\C=C/CCCC([O-])=O	335.45770		chebi:35757		formula	C20H31O4
chebi:99182				1-[(2S,3S)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]urea		481.583	C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@@H](CN(C)S(=O)(=O)C2=CC=CC=C2)OC	C23H32FN3O5S	PETXHQBGDUFNPW-NPPFBWRTSA-N	InChI=1S/C23H32FN3O5S/c1-17(22(32-4)15-26(3)33(30,31)19-10-6-5-7-11-19)14-27(18(2)16-28)23(29)25-21-13-9-8-12-20(21)24/h5-13,17-18,22,28H,14-16H2,1-4H3,(H,25,29)/t17-,18-,22+/m0/s1		chebi:35358		lincs	LSM-10561;	;formula	C23H32FN3O5S
chebi:62843				beryllium dichloride		Beryllium chloride	Cl[Be]Cl	79.91800	beryllium dichloride	LWBPNIJBHRISSS-UHFFFAOYSA-L	InChI=1S/Be.2ClH/h;2*1H/q+2;;/p-2	BeCl2				cas	7787-47-5;	;wikipedia	Beryllium_chloride;	;pmid	18217749	18373946	18651739	7770008	21196457	8720934	1287261	20981383	3438228	21210824	2109906	4549042	17567115	1723493;	;formula	BeCl2;	;reaxys	10773355
chebi:115804				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C	InChI=1S/C21H33N3O6S/c1-7-20(25)24-11-14(2)19(29-5)12-23(4)21(26)17-9-8-16(22-31(6,27)28)10-18(17)30-13-15(24)3/h8-10,14-15,19,22H,7,11-13H2,1-6H3/t14-,15+,19-/m1/s1	NCNZCRGMWPPFEB-ZRGWGRIASA-N	C21H33N3O6S	455.570		chebi:24995		lincs	LSM-27261;	;formula	C21H33N3O6S
chebi:104962				4-(1,3-benzothiazol-2-yl)-5-(4-chloro-3-nitrophenyl)-4-pentenoic acid		GHVAFTZKRDDKEC-UHFFFAOYSA-N	InChI=1S/C18H13ClN2O4S/c19-13-7-5-11(10-15(13)21(24)25)9-12(6-8-17(22)23)18-20-14-3-1-2-4-16(14)26-18/h1-5,7,9-10H,6,8H2,(H,22,23)	C1=CC=C2C(=C1)N=C(S2)C(=CC3=CC(=C(C=C3)Cl)[N+](=O)[O-])CCC(=O)O	C18H13ClN2O4S	388.827				lincs	LSM-16325;	;formula	C18H13ClN2O4S
chebi:88087				(3S,7Z)-3-hydroxyhexadecenoyl-CoA		(3S,7Z)-3-hydroxyhexadecenoyl-coenzyme A	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@H](CCC/C=C\\CCCCCCCC)O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h11-12,23-26,30-32,36,45,48-49H,4-10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b12-11-/t25-,26+,30+,31+,32-,36+/m0/s1	C37H64N7O18P3S	1019.929	KZLHPKRIEDLQGG-SQUPIXLDSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S,7Z)-3-hydroxyhexadec-7-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:33184	chebi:15455	chebi:51006	chebi:61902		formula	C37H64N7O18P3S
chebi:71974				retaspimycin(1+)		OAKGNIRUXAZDQF-TXHRRWQRSA-O	[H+].CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)\\C(C)=C\\C=C/[C@H](OC)[C@@H](OC(N)=O)\\C(C)=C\\[C@H](C)[C@H]1O)cc(O)c2NCC=C	C31H46N3O8	InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p+1/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1	588.71220	retaspimycin cation				formula	C31H46N3O8
chebi:116065				N-[(4R,7S,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		KZQLWMFDTATSFP-OUDXUNEISA-N	InChI=1S/C28H39N3O5/c1-7-27(32)29-22-12-13-25-23(14-22)28(33)30(4)17-26(35-6)19(2)15-31(20(3)18-36-25)16-21-10-8-9-11-24(21)34-5/h8-14,19-20,26H,7,15-18H2,1-6H3,(H,29,32)/t19-,20+,26+/m0/s1	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3OC)C	C28H39N3O5	497.627		chebi:24995		lincs	LSM-27521;	;formula	C28H39N3O5
chebi:32822				L-threoninium		InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/t2-,3+/m1/s1	AYFVYJQAPQTCCC-GBXIJSLDSA-O	C4H10NO3	L-threoninium	(1S,2R)-1-carboxy-2-hydroxypropan-1-aminium	C[C@@H](O)[C@H]([NH3+])C(O)=O	L-threonine cation	120.12714		chebi:32833		formula	C4H10NO3
chebi:100548				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(3-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenyl-1-piperazinyl)ethanone		COC1=CC(=CC=C1)S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)N4CCN(CC4)C5=CC=CC=C5)O	C28H37N3O7S	559.676	JIBJCGLYXNSLDN-QHGFWFBMSA-N	InChI=1S/C28H37N3O7S/c1-36-23-8-5-9-25(16-23)39(34,35)31-18-22(32)19-37-20-27-26(31)11-10-24(38-27)17-28(33)30-14-12-29(13-15-30)21-6-3-2-4-7-21/h2-9,16,22,24,26-27,32H,10-15,17-20H2,1H3/t22-,24+,26-,27+/m1/s1				lincs	LSM-11922;	;formula	C28H37N3O7S
chebi:9062				scutellarein		Scutellarein	InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H	286.23630	5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one	Isocarthamidin	Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)cc2o1	4',5,6,7-Tetrahydroxyflavanone	5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	C15H10O6	6-Hydroxyapigenin	JVXZRQGOGOXCEC-UHFFFAOYSA-N	5,6,7,4'-Tetrahydroxyflavone				pmid	10724177;	;kegg	C10184;	;formula	C15H10O6;	;cas	529-53-3;	;reaxys	289959;	;knapsack	C00003834;	;metacyc	CPD-12726
chebi:31922				Novclobiocin 105		C28H30ClNO10	InChI=1S/C28H30ClNO10/c1-12(2)5-6-13-11-14(7-9-16(13)31)25(36)30-19-20(32)15-8-10-17(18(29)23(15)39-26(19)37)38-27-22(34)21(33)24(35)28(3,4)40-27/h5,7-11,21-22,24,27,31-35H,6H2,1-4H3,(H,30,36)/t21-,22+,24+,27+/m0/s1	CC(C)=CCc1cc(ccc1O)C(=O)Nc1c(O)c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(Cl)c2oc1=O	PVBGAGFRLSUWAK-CXTNQITHSA-N	Novclobiocin 105	575.993				kegg	C12472;	;formula	C28H30ClNO10
chebi:63580		chebi:8840		ribavirin		ribavirinum	InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1	244.20470	ribavirina	NC(=O)c1ncn(n1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	C8H12N4O5	IWUCXVSUMQZMFG-AFCXAGJDSA-N	ribavirine	ribavirin	1-beta-D-Ribofuranosyl-1H-1,2,4-triazole-3-carboxamide	1-(beta-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxamide	1-beta-D-Ribofuranosyl-1,2,4-triazole-3-carboxamide	RBV		chebi:29347		wikipedia	Ribavirin;	;beilstein	892462;	;lincs	LSM-5701;	;kegg	D00423;	;formula	C8H12N4O5;	;cas	36791-04-5;	;drugbank	DB00811;	;pmid	22156853	22212576	22239511	21827730	22158703	22212579	22052088	22212568	22052220	22239498	22212566	22212572	22212569	22220723;	;reaxys	892462
chebi:110061				2-fluoro-N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		491.555	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO	InChI=1S/C28H30FN3O4/c1-18-15-32(19(2)17-33)28(35)23-13-21(20-9-5-4-6-10-20)14-30-26(23)36-25(18)16-31(3)27(34)22-11-7-8-12-24(22)29/h4-14,18-19,25,33H,15-17H2,1-3H3/t18-,19+,25+/m1/s1	LKWROLXNVKNHNW-WYEJZRMESA-N	C28H30FN3O4				lincs	LSM-21488;	;formula	C28H30FN3O4
chebi:108628				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea		580.697	InChI=1S/C30H36N4O6S/c1-20-13-15-24(16-14-20)41(38,39)33(4)18-27-21(2)17-34(22(3)19-35)29(36)25-11-8-12-26(28(25)40-27)32-30(37)31-23-9-6-5-7-10-23/h5-16,21-22,27,35H,17-19H2,1-4H3,(H2,31,32,37)/t21-,22-,27-/m1/s1	C30H36N4O6S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@H](C)CO	KABIQBXSOPPDGJ-VHFRWLAGSA-N		chebi:35358		lincs	LSM-20028;	;formula	C30H36N4O6S
chebi:31953				Oxytetracycline hydrochloride		UBDNTYUBJLXUNN-IFLJXUKPSA-N	InChI=1S/C22H24N2O9.ClH/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);1H/t12-,13-,14+,17+,21-,22+;/m1./s1	OTC	Oxytetracycline hydrochloride	C22H25N2O9.Cl	496.896	Cl.CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O				cas	2058-46-0;	;kegg	D01596	C13055;	;formula	C22H25N2O9.Cl
chebi:57869				6-aminopenicillanic acid zwitterion		6-aminopenicillanate	InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1	6-azaniumyl-2,2-dimethylpenam-3alpha-carboxylate	216.25700	C8H12N2O3S	(2S,5R,6R)-6-azaniumyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	NGHVIOIJCVXTGV-ALEPSDHESA-N	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2[NH3+])C([O-])=O				formula	C8H12N2O3S
chebi:112954				N-[(phenacylamino)-sulfanylidenemethyl]cyclohexanecarboxamide		KZVIPIXFHCEYGJ-UHFFFAOYSA-N	304.409	C16H20N2O2S	InChI=1S/C16H20N2O2S/c19-14(12-7-3-1-4-8-12)11-17-16(21)18-15(20)13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2,(H2,17,18,20,21)	C1CCC(CC1)C(=O)NC(=S)NCC(=O)C2=CC=CC=C2		chebi:76224		lincs	LSM-24364;	;formula	C16H20N2O2S
chebi:1298				21-Hydroxy-5beta-pregnane-3,11,20-trione		21-Hydroxy-5beta-pregnane-3,11,20-trione	346.461	C21H30O4	ZDUVZJUTJOBJHS-CRQIWHQQSA-N	C[C@]12CC(=O)[C@H]3[C@@H](CCC4CC(=O)CC[C@]34C)[C@@H]1CCC2C(=O)CO	InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-16,19,22H,3-11H2,1-2H3/t12?,14-,15-,16?,19+,20-,21-/m0/s1				kegg	C05477;	;formula	C21H30O4
chebi:71139				N-heptacosanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	840.30710	1-O-beta-D-glucosyl-N-heptacosanoyl-15-methylhexadecasphing-4-enine	InChI=1S/C50H97NO8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-33-36-39-46(54)51-43(41-58-50-49(57)48(56)47(55)45(40-52)59-50)44(53)38-35-32-29-26-24-25-28-31-34-37-42(2)3/h35,38,42-45,47-50,52-53,55-57H,4-34,36-37,39-41H2,1-3H3,(H,51,54)/b38-35+/t43-,44+,45+,47+,48-,49+,50+/m0/s1	C50H97NO8	WHZMAKSXJWIGCF-YCFUVBEZSA-N		chebi:70815		formula	C50H97NO8
chebi:122422				N-[(2S,3R,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide		C1C[C@H]([C@H](O[C@@H]1CCNS(=O)(=O)C2=CC=CC=C2)CO)NC(=O)C3=CN=CC=C3	419.496	CSAZNKSAKUIKBW-QXAKKESOSA-N	InChI=1S/C20H25N3O5S/c24-14-19-18(23-20(25)15-5-4-11-21-13-15)9-8-16(28-19)10-12-22-29(26,27)17-6-2-1-3-7-17/h1-7,11,13,16,18-19,22,24H,8-10,12,14H2,(H,23,25)/t16-,18+,19+/m0/s1	C20H25N3O5S				lincs	LSM-33865;	;formula	C20H25N3O5S
chebi:52996				alpha-D-glucosyl-(1->3)-D-mannopyranose		OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	C12H22O11	QIGJYVCQYDKYDW-WVUQMAKNSA-N	alpha-D-glucopyranosyl-(1->3)-D-mannopyranose	3-O-alpha-D-glucopyranosyl-D-mannopyranose	342.29650	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10+,11?,12-/m1/s1		chebi:52997		beilstein	6701548;	;formula	C12H22O11
chebi:120763				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-5-[(1-methyl-2-pyrrolyl)methyl]-1,2,4-triazol-3-yl]thio]acetamide		InChI=1S/C24H22FN5O3S/c1-29-10-2-3-19(29)14-22-27-28-24(30(22)18-7-4-16(25)5-8-18)34-15-23(31)26-17-6-9-20-21(13-17)33-12-11-32-20/h2-10,13H,11-12,14-15H2,1H3,(H,26,31)	XXNSCVDJXOAZKG-UHFFFAOYSA-N	C24H22FN5O3S	479.529	CN1C=CC=C1CC2=NN=C(N2C3=CC=C(C=C3)F)SCC(=O)NC4=CC5=C(C=C4)OCCO5				lincs	LSM-32205;	;formula	C24H22FN5O3S
chebi:94414				(1S,6R)-3-methyl-7-oxabicyclo[4.1.0]heptane-2,4,5-trione		154.120	InChI=1S/C7H6O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h2,6-7H,1H3/t2?,6-,7+/m1/s1	NYFMSQHOGRWGFD-OOEDRKFMSA-N	CC1C(=O)[C@@H]2[C@@H](O2)C(=O)C1=O	C7H6O4				lincs	LSM-5107;	;formula	C7H6O4
chebi:47115				3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(3,5-dichlorobenzyl)benzamide		InChI=1S/C18H13Cl2N7O2/c19-11-4-9(5-12(20)7-11)8-22-16(28)10-2-1-3-13(6-10)27-25-14-15(26-27)23-18(21)24-17(14)29/h1-7H,8H2,(H,22,28)(H3,21,23,24,26,29)	C18H13Cl2N7O2	JMQTXEWNXSPEKX-UHFFFAOYSA-N	3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(3,5-dichlorobenzyl)benzamide	430.24720	[H]Oc1nc(nc2nn(nc12)-c1c([H])c([H])c([H])c(c1[H])C(=O)N([H])C([H])([H])c1c([H])c(Cl)c([H])c(Cl)c1[H])N([H])[H]	3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-(3,5-DICHLOROBENZYL)-BENZAMIDE		chebi:23697	chebi:22702		pdbechem	45P;	;formula	C18H13Cl2N7O2
chebi:91801				(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid		402.525	C24H34O5	OHXPGWPVLFPUSM-NDGTYXLASA-N	C[C@H](CCC(=O)O)[C@H]1CCC2[C@@]1(C(=O)CC3C2C(=O)CC4[C@@]3(CCC(=O)C4)C)C	InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14?,16-,17?,18?,22?,23+,24-/m1/s1		chebi:3098		lincs	LSM-1701;	;formula	C24H34O5
chebi:46654				S-(cis-1,2-dichlorovinyl)-L-cysteine		(2R)-2-amino-3-{[(Z)-1,2-dichloroethenyl]sulfanyl}propanoic acid	N[C@@H](CS\\C(Cl)=C\\Cl)C(O)=O	C5H7Cl2NO2S	InChI=1S/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/b4-1+/t3-/m0/s1	PJIHCWJOTSJIPQ-AGFFZDDWSA-N	S-[(Z)-1,2-dichlorovinyl]-L-cysteine	S-[(Z)-1,2-dichloroethenyl]-L-cysteine	216.08602		chebi:46650		beilstein	8544600;	;formula	C5H7Cl2NO2S
chebi:128157				N-[[(2S,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		505.629	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO	C25H35N3O6S	InChI=1S/C25H35N3O6S/c1-17-14-28(18(2)16-29)25(30)21-8-7-9-22(26(3)4)24(21)34-23(17)15-27(5)35(31,32)20-12-10-19(33-6)11-13-20/h7-13,17-18,23,29H,14-16H2,1-6H3/t17-,18+,23-/m1/s1	OMQHFJKBCUHLTI-IEGUWTFLSA-N		chebi:35358		lincs	LSM-39712;	;formula	C25H35N3O6S
chebi:85846				CDP-1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol		C52H85N3O15P2	InChI=1S/C52H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-48(57)68-44(41-65-47(56)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)42-66-71(61,62)70-72(63,64)67-43-45-49(58)50(59)51(69-45)55-40-39-46(53)54-52(55)60/h5,7,11,13,17,19,21-22,26,28,32,34,39-40,44-45,49-51,58-59H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t44-,45-,49-,50-,51-/m1/s1	1-Stearoyl-2-docosahexaenoyl-sn-glycero-3-cytidine-5'-diphosphate	5'-O-[({[(2R)-2-{[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy}-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]cytidine	CDP-Diacylglycerol(40:6)	CDP-DG(40:6)	CDP-DG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	CDP-1-stearoyl-2-docosahexaenoyl-sn-glycerol	1054.18990	CDP-Diacylglycerol(18:0/22:6)	CDP-1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol	CDP-DG(18:0/22:6)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	CDP-Diacylglycerol(18:0/22:6w3)	CDP-Diacylglycerol(18:0/22:6n3)	RNRRBCONAMXMKQ-KQXXVMTCSA-N	CDP-DG(18:0/22:6n3)	CDP-DG(18:0/22:6w3)	1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-CDP		chebi:17962		hmdb	HMDB06985;	;formula	C52H85N3O15P2
chebi:34683				disodium hydrogenphosphate		[Na+].[Na+].OP([O-])([O-])=O	BNIILDVGGAEEIG-UHFFFAOYSA-L	disodium monohydrogen phosphate	HNa2O4P	disodium hydrogenphosphate	HO4P.2Na	141.95884	Na2HPO4	Dibasic sodium phosphate	disodium hydrogen phosphate	InChI=1S/2Na.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2	Disodium phosphate	disodium acid orthophosphate	disodium orthophosphate				wikipedia	Disodium_phosphate;	;cas	7558-79-4;	;kegg	C13558;	;gmelin	33547;	;formula	HO4P.2Na	HNa2O4P
chebi:111000				1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C30H44N4O6	556.695	QZYXNEJVPTWBHC-CLYWQNBRSA-N	InChI=1S/C30H44N4O6/c1-20-18-34(21(2)19-35)29(36)26-16-24(33-30(37)32-23-9-12-25(38-5)13-10-23)11-14-27(26)40-22(3)8-6-7-15-39-28(20)17-31-4/h9-14,16,20-22,28,31,35H,6-8,15,17-19H2,1-5H3,(H2,32,33,37)/t20-,21+,22+,28+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-22444;	;formula	C30H44N4O6
chebi:84841				(R)-acetoacetylcarnitine		NGHNCQYFTPFRAD-SECBINFHSA-N	245.27230	O-3-oxobutanoyl-(R)-carnitine	InChI=1S/C11H19NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h9H,5-7H2,1-4H3/t9-/m1/s1	acetoacetyl-L-carnitine	CC(=O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	C11H19NO5	acetoacetylcarnitine	(3R)-3-[(3-oxobutanoyl)oxy]-4-(trimethylazaniumyl)butanoate	O-acetoacetyl-(R)-carnitine		chebi:75659	chebi:133448		pmid	23485643;	;formula	C11H19NO5
chebi:119436				LSM-30885		VVAFPBTXPBKEIX-VDWGHMIBSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=NC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	526.670	InChI=1S/C32H38N4O3/c1-22-17-36(23(2)20-37)32(38)31-30(27-11-7-8-12-28(27)35(31)4)26-10-6-5-9-25(26)21-39-29(22)19-34(3)18-24-13-15-33-16-14-24/h5-16,22-23,29,37H,17-21H2,1-4H3/t22-,23-,29-/m1/s1	C32H38N4O3		chebi:46867		lincs	LSM-30885;	;formula	C32H38N4O3
chebi:111992				N-[(4R,7S,8R)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C	495.634	KQYPWNZZGCEQSB-JKSBSHDWSA-N	C24H37N3O6S	InChI=1S/C24H37N3O6S/c1-6-34(30,31)25-19-10-11-21-20(12-19)24(29)26(4)14-22(32-5)16(2)13-27(17(3)15-33-21)23(28)18-8-7-9-18/h10-12,16-18,22,25H,6-9,13-15H2,1-5H3/t16-,17+,22-/m0/s1		chebi:24995		lincs	LSM-23405;	;formula	C24H37N3O6S
chebi:97696				LSM-9075		CN1[C@@H]2CN3C(=CC=C(C3=O)C4=CN=CC=C4)[C@H]1[C@H]([C@@H]2CO)C(=O)NCCC5=CC=CC=C5	MSLHGMMBDZHUMV-AZOUXBGGSA-N	InChI=1S/C26H28N4O3/c1-29-22-15-30-21(10-9-19(26(30)33)18-8-5-12-27-14-18)24(29)23(20(22)16-31)25(32)28-13-11-17-6-3-2-4-7-17/h2-10,12,14,20,22-24,31H,11,13,15-16H2,1H3,(H,28,32)/t20-,22-,23+,24+/m1/s1	C26H28N4O3	444.527				lincs	LSM-9075;	;formula	C26H28N4O3
chebi:110315				2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		OCZIBHZIBGZVHV-VGDUNAEUSA-N	InChI=1S/C19H28N2O4/c1-4-7-20-18(23)10-13-9-15-14-8-12(21(2)3)5-6-16(14)25-19(15)17(11-22)24-13/h5-6,8,13,15,17,19,22H,4,7,9-11H2,1-3H3,(H,20,23)/t13-,15-,17+,19+/m0/s1	CCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)N(C)C	348.437	C19H28N2O4				lincs	LSM-21764;	;formula	C19H28N2O4
chebi:107183				N-(2,4-dimethoxyphenyl)-3-(6-methyl-1H-benzimidazol-2-yl)-1-piperidinecarbothioamide		YOVDCXKFFBPYCO-UHFFFAOYSA-N	InChI=1S/C22H26N4O2S/c1-14-6-8-17-19(11-14)24-21(23-17)15-5-4-10-26(13-15)22(29)25-18-9-7-16(27-2)12-20(18)28-3/h6-9,11-12,15H,4-5,10,13H2,1-3H3,(H,23,24)(H,25,29)	C22H26N4O2S	CC1=CC2=C(C=C1)N=C(N2)C3CCCN(C3)C(=S)NC4=C(C=C(C=C4)OC)OC	410.534				lincs	LSM-18537;	;formula	C22H26N4O2S
chebi:85293				N-myristoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-)		1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(N-tetradecanoyl)-ethanolamine	C55H103NO9P	ODIMKKAAMGFUTD-FVKUMAIZSA-M	(2R)-2,3-bis{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(tetradecanoylamino)ethyl phosphate	InChI=1S/C55H104NO9P/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-54(58)62-50-52(65-55(59)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2)51-64-66(60,61)63-49-48-56-53(57)45-42-39-36-33-30-21-18-15-12-9-6-3/h24-27,52H,4-23,28-51H2,1-3H3,(H,56,57)(H,60,61)/p-1/b26-24-,27-25-/t52-/m1/s1	953.38190	CCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	N-tetradecanoyl-1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine(1-)		chebi:62537		pmid	16527816;	;formula	C55H103NO9P
chebi:130210				1-[(1R)-1'-[cyclopropyl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-1-butanone		UPZBRRHRCMATBT-IBGZPJMESA-N	CCCC(=O)N1CC2(CN(C2)C(=O)C3CC3)C4=C([C@@H]1CO)N(C5=C4C=CC(=C5)OC)C	C24H31N3O4	425.522	InChI=1S/C24H31N3O4/c1-4-5-20(29)27-14-24(12-26(13-24)23(30)15-6-7-15)21-17-9-8-16(31-3)10-18(17)25(2)22(21)19(27)11-28/h8-10,15,19,28H,4-7,11-14H2,1-3H3/t19-/m0/s1				lincs	LSM-41759;	;formula	C24H31N3O4
chebi:79857				11alpha-Hydroxy-5beta-pregnane-3,20-dione		332.47700	XHCCPSKYYJBSAA-JMQWGRHHSA-N	InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-19,24H,4-11H2,1-3H3/t13-,15+,16-,17+,18-,19-,20+,21-/m1/s1	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C	C21H32O3				kegg	C15355;	;formula	C21H32O3
chebi:95576				1-[[(4R,5R)-8-(3-cyclopentylprop-1-ynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		InChI=1S/C29H40N4O6S/c1-19-16-33(20(2)18-34)40(36,37)27-14-13-24(12-8-11-23-9-6-7-10-23)15-25(27)38-26(19)17-32(5)29(35)30-28-21(3)31-39-22(28)4/h13-15,19-20,23,26,34H,6-7,9-11,16-18H2,1-5H3,(H,30,35)/t19-,20-,26+/m1/s1	572.718	C29H40N4O6S	DYHTZISNAWRTSH-KYTVRQNUSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@H](C)CO		chebi:35618		lincs	LSM-6955;	;formula	C29H40N4O6S
chebi:67603				11-Methoxysampangine		C16H10N2O2	ZLDFQCLGYOKBIH-UHFFFAOYSA-N	262.26280	InChI=1S/C16H10N2O2/c1-20-11-4-2-3-10-13(11)14-12-9(5-7-17-14)6-8-18-15(12)16(10)19/h2-8H,1H3	COc1cccc2C(=O)c3nccc4ccnc(-c12)c34	11-Methoxy-7H-naphtho[1,2,3-ij][2,7]naphthyridin-7-one				pmid	21504145;	;formula	C16H10N2O2
chebi:129057				(2R,3R)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		467.577	InChI=1S/C27H34FN3O3/c1-18(2)9-10-21-12-24-26(29-13-21)34-25(19(3)14-31(27(24)33)20(4)17-32)16-30(5)15-22-7-6-8-23(28)11-22/h6-8,11-13,18-20,25,32H,14-17H2,1-5H3/t19-,20+,25+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)C)O[C@H]1CN(C)CC3=CC(=CC=C3)F)[C@@H](C)CO	C27H34FN3O3	RCBFPFDKOMXSAW-RNHFSVANSA-N				lincs	LSM-40609;	;formula	C27H34FN3O3
chebi:81742				Isouron		JLLJHQLUZAKJFH-UHFFFAOYSA-N	InChI=1S/C10H17N3O2/c1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h6H,1-5H3,(H,11,12,14)	211.26090	C10H17N3O2	CN(C)C(=O)Nc1cc(on1)C(C)(C)C				cas	55861-78-4;	;kegg	C18432;	;formula	C10H17N3O2
chebi:65100				trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose		InChI=1S/C55H89O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-53,55-57H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,55+/m1/s1	1-O-[{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}(hydroxy)phosphoryl]-beta-D-erythro-pentofuranos-2-ulose	trans,octacis-decaprenylphosphoryl-D-2'-keto-erythro-pentofuranose	UXICLCQXEMXOGQ-JOAXIEPRSA-N	909.26410	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)C1=O	C55H89O8P		chebi:26185		pmid	22188377;	;formula	C55H89O8P
chebi:108763				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		C33H40N4O6	InChI=1S/C33H40N4O6/c1-21-18-37(22(2)20-38)32(40)26-11-7-13-28(34-31(39)24-14-16-42-17-15-24)30(26)43-29(21)19-36(3)33(41)35-27-12-6-9-23-8-4-5-10-25(23)27/h4-13,21-22,24,29,38H,14-20H2,1-3H3,(H,34,39)(H,35,41)/t21-,22+,29+/m1/s1	588.695	XPBUGQRVLIPCFW-BXOOBUKZSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO				lincs	LSM-20162;	;formula	C33H40N4O6
chebi:113131				3-chloro-N-[(1-methyl-2-pyrrolyl)methylideneamino]-1-benzothiophene-2-carboxamide		317.795	C15H12ClN3OS	NTDQXUAJFQMTIU-UHFFFAOYSA-N	InChI=1S/C15H12ClN3OS/c1-19-8-4-5-10(19)9-17-18-15(20)14-13(16)11-6-2-3-7-12(11)21-14/h2-9H,1H3,(H,18,20)	CN1C=CC=C1C=NNC(=O)C2=C(C3=CC=CC=C3S2)Cl				lincs	LSM-24541;	;formula	C15H12ClN3OS
chebi:21943				O-beta-D-glucosyl-9-ribosyl-cis-zeatin		O-beta-D-glucosyl-9-ribosyl-cis-zeatin		chebi:21944		formula	
chebi:89890				2-Deoxypentonic acid		OCC(O)C(O)CC(O)=O	150.130	3,4,5-trihydroxypentanoic acid	InChI=1S/C5H10O5/c6-2-4(8)3(7)1-5(9)10/h3-4,6-8H,1-2H2,(H,9,10)	VBUWJOHKCBQXNU-UHFFFAOYSA-N	C5H10O5		chebi:78618		hmdb	HMDB59753;	;pmid	949837;	;formula	C5H10O5
chebi:89074				PG(16:1(9Z)/22:4(7Z,10Z,13Z,16Z))		PG(38:5)	1-(9Z-Hexadecenoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-glycerol)	Phosphatidylglycerol(16:1/22:4)	GPG(16:1n7/22:4n6)	PG(16:1/22:4)	Phosphatidylglycerol(16:1w7/22:4w6)	GPG(38:5)	797.052	PG(16:1n7/22:4n6)	1-Palmitoleoyl-2-adrenoyl-sn-glycero-3-phosphoglycerol	C44H77O10P	InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,20-21,24,26,41-42,45-46H,3-10,12,15,19,22-23,25,27-40H2,1-2H3,(H,49,50)/b13-11-,16-14-,18-17-,21-20-,26-24-/t41-,42+/m0/s1	PG(16:1w7/22:4w6)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	Phosphatidylglycerol(16:1n7/22:4n6)	LVQOWSPRPQUBPY-MCQYTGMZSA-N	Phosphatidylglycerol(38:5)	GPG(16:1w7/22:4w6)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(9Z)-hexadec-9-enoyloxy]propoxy]phosphinic acid	GPG(16:1/22:4)		chebi:17517		hmdb	HMDB10596;	;pmid	20671299;	;formula	C44H77O10P
chebi:86097				1-octadecanoyl-2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine		C42H82NO8P	InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h17,19,40H,6-16,18,20-39H2,1-5H3/b19-17-/t40-/m1/s1	PC(18:0/16:1)	PC(18:0/16:1n7)	PC(18:0/16:1(9Z))	Phosphatidylcholine(18:0/16:1n7)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCC	Phosphatidylcholine(18:0/16:1)	GPCho(18:0/16:1n7)	(2R)-2-{[(9Z)-hexadec-9-enoyl]oxy}-3-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	GPCho(18:0/16:1)	GPCho(18:0/16:1w7)	760.07610	PC(18:0/16:1w7)	1-Stearoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	QRSPNOMDLRZDPG-QCFYSATCSA-N	Phosphatidylcholine(18:0/16:1w7)		chebi:64517		hmdb	HMDB08035;	;formula	C42H82NO8P;	;lipid_maps_instance	LMGP01010744
chebi:95524				N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide		InChI=1S/C20H29N3O6S/c1-14-11-23(15(2)13-24)20(25)17-9-16(7-6-8-28-4)10-21-19(17)29-18(14)12-22(3)30(5,26)27/h9-10,14-15,18,24H,8,11-13H2,1-5H3/t14-,15-,18-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	439.528	C20H29N3O6S	ZLBUSWVWPMDVDO-MPGHIAIKSA-N		chebi:35618		lincs	LSM-6903;	;formula	C20H29N3O6S
chebi:63389				UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine(1-)		589.36160	UDP-4-amino-4,6-dideoxy-N-acetyl-beta-L-altrosamine	C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1[NH3+]	InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-1/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1	C17H27N4O15P2	FUUMLYWEEZBCQR-NAGKVERXSA-M		chebi:35262		formula	C17H27N4O15P2
chebi:50707				homomethionine		InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)	SFSJZXMDTNDWIX-UHFFFAOYSA-N	163.23896	C6H13NO2S	5-(methylsulfanyl)norvaline	2-amino-5-(methylsulfanyl)pentanoic acid	CSCCCC(N)C(O)=O		chebi:83925	chebi:26834		beilstein	1760516;	;kegg	C17213;	;formula	C6H13NO2S
chebi:84369				cladoniamide D		InChI=1S/C21H16ClN3O4/c1-23-20(27)21(28)19(26)15-12-9-10(22)7-8-13(12)24-16(15)17-18(29-2)11-5-3-4-6-14(11)25(17)21/h3-9,24,28H,1-2H3,(H,23,27)/t21-/m1/s1	(6R)-9-chloro-6-hydroxy-13-methoxy-N-methyl-7-oxo-7,12-dihydro-6H-pyrido[1,2-a:3,4-b']diindole-6-carboxamide	CNC(=O)[C@]1(O)C(=O)c2c([nH]c3ccc(Cl)cc23)-c2c(OC)c3ccccc3n12	C21H16ClN3O4	409.82200	DAWUJAMYFBLITO-OAQYLSRUSA-N		chebi:83956	chebi:37622	chebi:26878		pmid	18646774	21876764;	;formula	C21H16ClN3O4;	;reaxys	19021250
chebi:75201				2-dodecanoyl-2'-monolysocardiolipin(2-)		1-1'-diacyl-2-lauroyl-2'-monolysocardiolipin(2-)	Lauroyl-MLCL(2-)	C23H40O16P2R2	CCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O	1'-[1-acyl-2-dodecanoyl-sn-glycero-3-phospho],3'-[1-acyl,2-hydroxy-sn-glycero-3-phospho]-glycerol		chebi:64743		formula	C23H40O16P2R2
chebi:89383				PG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))		1-Vaccenoyl-2-docosapentaenoyl-sn-glycero-3-phosphoglycerol	823.089	Phosphatidylglycerol(18:1/22:5)	GPG(18:1/22:5)	PG(18:1n7/22:5n3)	InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,26,28,43-44,47-48H,3-4,6,8-10,12,15,18,20,23-25,27,29-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,16-14-,19-17-,22-21-,28-26-/t43-,44+/m0/s1	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	Phosphatidylglycerol(18:1w7/22:5w3)	C46H79O10P	MXASRIGHBMGSPJ-NLRUETAPSA-N	GPG(18:1n7/22:5n3)	PG(40:6)	Phosphatidylglycerol(18:1n7/22:5n3)	GPG(40:6)	1-(11Z-Octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	GPG(18:1w7/22:5w3)	PG(18:1/22:5)	PG(18:1w7/22:5w3)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid	Phosphatidylglycerol(40:6)		chebi:17517		hmdb	HMDB10628;	;pmid	20671299;	;formula	C46H79O10P
chebi:85215				1-myristoyl-sn-glycero-3-phosphoethanolamine		1-tetradecanoyl-sn-glycero-3-phosphoethanolamine	Lysophosphatidylethanolamine(14:0/0:0)	LPE(14:0)	LysoPE(14:0/0:0)	C19H40NO7P	(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl tetradecanoate	LPE(14:0/0:0)	Lyso-PE(14:0)	CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN	PE(14:0/0:0)	1-Myristoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine	425.49720	LysoPE(14:0)	RPXHXZNGZBHSMJ-GOSISDBHSA-N	Tetradecanoyl-lysophosphatidylethanolamine	InChI=1S/C19H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20/h18,21H,2-17,20H2,1H3,(H,23,24)/t18-/m1/s1	Lyso-PE(14:0/0:0)	Lysophosphatidylethanolamine(14:0)		chebi:29017		hmdb	HMDB11500;	;reaxys	7885127;	;formula	C19H40NO7P;	;lipid_maps_instance	LMGP02050003
chebi:98652				2-[(1R,3S,4aR,9aS)-6-[[(4-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		HTNOASUNFPMBNX-ZMUPPCTCSA-N	CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)F	443.469	InChI=1S/C23H26FN3O5/c1-27(2)21(29)11-16-10-18-17-9-15(7-8-19(17)32-22(18)20(12-28)31-16)26-23(30)25-14-5-3-13(24)4-6-14/h3-9,16,18,20,22,28H,10-12H2,1-2H3,(H2,25,26,30)/t16-,18+,20+,22-/m0/s1	C23H26FN3O5				lincs	LSM-10031;	;formula	C23H26FN3O5
chebi:31891				Naftopidil		C24H28N2O3	Naftopidil				cas	57149-07-2;	;kegg	D01674;	;formula	C24H28N2O3
chebi:108156				N-[(4-fluorophenyl)methylideneamino]benzamide		DQYNLPXKASWMSL-UHFFFAOYSA-N	C1=CC=C(C=C1)C(=O)NN=CC2=CC=C(C=C2)F	InChI=1S/C14H11FN2O/c15-13-8-6-11(7-9-13)10-16-17-14(18)12-4-2-1-3-5-12/h1-10H,(H,17,18)	C14H11FN2O	242.249		chebi:22723		lincs	LSM-19533;	;formula	C14H11FN2O
chebi:133725				1-methylurate anion		1-methylurate anions				formula	
chebi:78910				copovidone macromolecule		Vinyl acetate-N-vinyl-2-pyrrolidone copolymer	Poly(vinylpyrrolidone-co-vinyl-acetate)	Vinyl acetate-N-vinylpyrrolidinone copolymer	1-Ethenyl-2-pyrrolidinone, polymer with acetic acid ethenyl ester	1-Vinyl-2-pyrrolidone-vinyl acetate copolymer	Acetic acid vinyl ester, polymer with 1-vinyl-2-pyrrolidinone	Vinyl acetate-N-vinyl-2-pyrrolidinone copolymer	(C6H9NO)n(C4H6O2)m	1-Ethenyl-2-pyrrolidinone, polymer with ethenyl acetate	PVP/VA Copolymer	0.0	Vinyl acetate-1-vinyl-2-pyrrolidinone polymer				cas	25086-89-9;	;reaxys	11313046;	;formula	(C6H9NO)n(C4H6O2)m
chebi:104010				1-[3-[2-(diethylamino)ethyl]-2-imino-1-benzimidazolyl]-3-(3-methylphenoxy)-2-propanol		IJGSXXQMYBXCHB-UHFFFAOYSA-N	InChI=1S/C23H32N4O2/c1-4-25(5-2)13-14-26-21-11-6-7-12-22(21)27(23(26)24)16-19(28)17-29-20-10-8-9-18(3)15-20/h6-12,15,19,24,28H,4-5,13-14,16-17H2,1-3H3	396.527	C23H32N4O2	CCN(CC)CCN1C2=CC=CC=C2N(C1=N)CC(COC3=CC=CC(=C3)C)O				lincs	LSM-15364;	;formula	C23H32N4O2
chebi:64190				benserazide(1+)		C10H16N3O5	3-hydroxy-1-oxo-1-[2-(2,3,4-trihydroxybenzyl)hydrazinyl]propan-2-aminium	BNQDCRGUHNALGH-UHFFFAOYSA-O	[NH3+]C(CO)C(=O)NNCc1ccc(O)c(O)c1O	InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)/p+1	258.25110				formula	C10H16N3O5
chebi:128927				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-chlorophenyl)methyl]acetamide		C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CN=CC=C3)O)O[C@@H]1CC(=O)NCC4=CC=C(C=C4)Cl	C24H28ClN3O5	473.950	KLOUJDPVGPBPRV-MBDNFAEBSA-N	InChI=1S/C24H28ClN3O5/c25-18-5-3-16(4-6-18)11-27-23(30)10-20-7-8-21-22(33-20)15-32-14-19(29)13-28(21)24(31)17-2-1-9-26-12-17/h1-6,9,12,19-22,29H,7-8,10-11,13-15H2,(H,27,30)/t19-,20+,21-,22+/m1/s1		chebi:26420	chebi:33859		lincs	LSM-40479;	;formula	C24H28ClN3O5
chebi:65434				arenamide B		InChI=1S/C34H53N5O7/c1-8-9-13-22(6)27-18-28(40)35-19-29(41)39-30(21(4)5)33(44)37-25(16-20(2)3)32(43)36-23(7)31(42)38-26(34(45)46-27)17-24-14-11-10-12-15-24/h10-12,14-15,20-23,25-27,30H,8-9,13,16-19H2,1-7H3,(H,35,40)(H,36,43)(H,37,44)(H,38,42)(H,39,41)/t22-,23-,25-,26-,27-,30-/m0/s1	HVPYLVISSBODEY-GAXORZTASA-N	(3S,6S,9S,12S,19S)-3-benzyl-19-[(2S)-hexan-2-yl]-9-isobutyl-12-isopropyl-6-methyl-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone	C34H53N5O7	643.81390	CCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O1		chebi:35213		pmid	19117399;	;formula	C34H53N5O7;	;reaxys	19756156
chebi:72444				alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp		BNBYYQKSOHNRMH-SRIZXVEOSA-N	1216.06020	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	Neu5Aca2-8Neu5Aca2-8Neu5Aca2-3Galb1-4Glcb	N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucose	Neu5Acalpha2-8Neu5Acalpha2-8Neu5Acalpha2-3Galbeta1-4Glcbeta	InChI=1S/C45H73N3O35/c1-12(54)46-23-15(57)4-43(40(69)70,80-34(23)26(61)18(60)7-49)78-20(9-51)28(63)35-24(47-13(2)55)16(58)5-44(81-35,41(71)72)79-21(10-52)29(64)36-25(48-14(3)56)17(59)6-45(82-36,42(73)74)83-37-27(62)19(8-50)76-39(32(37)67)77-33-22(11-53)75-38(68)31(66)30(33)65/h15-39,49-53,57-68H,4-11H2,1-3H3,(H,46,54)(H,47,55)(H,48,56)(H,69,70)(H,71,72)(H,73,74)/t15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37-,38+,39-,43+,44+,45-/m0/s1	C45H73N3O35				pmid	19443021;	;formula	C45H73N3O35
chebi:7919				Papyriferic acid		CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](OC(=O)CC(O)=O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@@H]([C@@H]12)[C@]1(C)CC[C@@H](O1)C(C)(C)O	C35H56O8	Papyriferic acid	InChI=1S/C35H56O8/c1-20(36)41-22-18-24-32(6)14-12-25(42-28(39)19-27(37)38)30(2,3)23(32)11-16-33(24,7)34(8)15-10-21(29(22)34)35(9)17-13-26(43-35)31(4,5)40/h21-26,29,40H,10-19H2,1-9H3,(H,37,38)/t21-,22+,23-,24+,25+,26+,29-,32-,33+,34+,35-/m0/s1	RLVAVWQAAQFUOP-GNYBQDBLSA-N	604.816				cas	78782-15-7;	;kegg	C08632;	;knapsack	C00003752;	;formula	C35H56O8
chebi:25646				octanoate		C(CCCCCC)C(=O)[O-]	octanoate	n-octanoate	octylate	143.204	n-octoate	octanoic acid, ion(1-)	InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1	n-caprylate	n-octylate	C8H15O2	1-heptanecarboxylate	caprilate	WWZKQHOCKIZLMA-UHFFFAOYSA-M	caprylate	CH3-[CH2]6-COO(-)		chebi:58954	chebi:78117		um-bbd_compid	c0047;	;formula	C8H15O2;	;gmelin	329219;	;cas	74-81-7;	;beilstein	3588079;	;reaxys	3588079;	;pmid	11983812
chebi:102056				2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-phenylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide		InChI=1S/C27H33N3O6/c1-30-22-10-9-20(16-25(31)28-12-13-34-2)36-24(22)17-35-23-11-8-19(15-21(23)27(30)33)29-26(32)14-18-6-4-3-5-7-18/h3-8,11,15,20,22,24H,9-10,12-14,16-17H2,1-2H3,(H,28,31)(H,29,32)/t20-,22-,24+/m1/s1	C27H33N3O6	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CC=C4)CC(=O)NCCOC	CUJGJHGFROPBKV-BKULYWANSA-N	495.568		chebi:22160		lincs	LSM-13416;	;formula	C27H33N3O6
chebi:37780				cimicifoetiside B		[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7OC(C)=O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)OC(C)=O)O2	DEEGQLBLXWGMCY-HNGFUVDTSA-N	(23R,24S)-25-acetoxy-15alpha-hydroxy-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostan-3beta-yl 2-O-acetyl-alpha-L-arabinopyranoside	704.88710	25-O-acetylcimigenol 3-O-(2-O-acetyl-alpha-L-arabinopyranoside)	(23R,24S)-3beta-(2-O-acetyl-alpha-L-arabinopyranosyloxy)-15alpha-hydroxy-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostan-25-yl acetate	InChI=1S/C39H60O11/c1-19-16-23-30(34(6,7)48-21(3)41)50-39(49-23)29(19)35(8)14-15-38-18-37(38)13-12-26(47-31-28(46-20(2)40)27(43)22(42)17-45-31)33(4,5)24(37)10-11-25(38)36(35,9)32(39)44/h19,22-32,42-44H,10-18H2,1-9H3/t19-,22+,23-,24+,25+,26+,27+,28-,29-,30+,31+,32-,35-,36-,37-,38+,39+/m1/s1	C39H60O11		chebi:37781		formula	C39H60O11
chebi:112890				N-(1,2,4-triazol-4-yl)-2-(1,3,3-trimethyl-2-indolylidene)ethanimine		CC1(C2=CC=CC=C2N(C1=CC=NN3C=NN=C3)C)C	OJQDNCSKUPMUTC-UHFFFAOYSA-N	267.330	C15H17N5	InChI=1S/C15H17N5/c1-15(2)12-6-4-5-7-13(12)19(3)14(15)8-9-18-20-10-16-17-11-20/h4-11H,1-3H3				lincs	LSM-24300;	;formula	C15H17N5
chebi:121686				4-(dimethylsulfamoyl)-N-(4-thiophen-2-yl-2-thiazolyl)benzamide		OZCWRZJOJLPDDW-UHFFFAOYSA-N	CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)NC2=NC(=CS2)C3=CC=CS3	393.507	C16H15N3O3S3	InChI=1S/C16H15N3O3S3/c1-19(2)25(21,22)12-7-5-11(6-8-12)15(20)18-16-17-13(10-24-16)14-4-3-9-23-14/h3-10H,1-2H3,(H,17,18,20)		chebi:35358		lincs	LSM-33129;	;formula	C16H15N3O3S3
chebi:47791				phenylacetaldoxime		Phenylacetaldoxime	InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2	135.16320	[H]C(Cc1ccccc1)=NO	phenylacetaldehyde oxime	CXISHLWVCSLKOJ-UHFFFAOYSA-N	benzeneacetaldehyde, oxime	C8H9NO	phenylethanal oxime		chebi:22307		cas	7028-48-0;	;beilstein	2040645;	;formula	C8H9NO
chebi:83777				3-oxo-23,24-bisnorchol-4-en-22-oate		343.48030	C22H31O3	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O	InChI=1S/C22H32O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16-,17+,18-,19-,21-,22+/m0/s1	3-oxo-23,24-bisnor-4-cholenoate	4-BNC(1-)	3-oxo-23,24-bisnorchol-4-en-22-oate(1-)	QETBTXOVEBTJQH-WAMTXRNCSA-M		chebi:50160		formula	C22H31O3
chebi:27609		chebi:23384	chebi:3877		coproporphyrin III		C36H38N4O8	JWFCYWSMNRLXLX-UJJXFSCMSA-N	InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-	654.70908	Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O	3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrapropanoic acid	Coproporphyrin III				cas	14643-66-4;	;drugbank	DB04461;	;kegg	C05770;	;metacyc	COPROPORPHYRIN_III;	;formula	C36H38N4O8
chebi:121902				4-[[2-[(1,1-dioxo-3-thiolanyl)amino]-2-oxoethyl]thio]-2,5-dimethyl-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester		C17H21N3O5S3	443.565	InChI=1S/C17H21N3O5S3/c1-4-25-17(22)14-9(2)13-15(18-10(3)19-16(13)27-14)26-7-12(21)20-11-5-6-28(23,24)8-11/h11H,4-8H2,1-3H3,(H,20,21)	CCOC(=O)C1=C(C2=C(S1)N=C(N=C2SCC(=O)NC3CCS(=O)(=O)C3)C)C	DDKHDACZNQQLTQ-UHFFFAOYSA-N				lincs	LSM-33345;	;formula	C17H21N3O5S3
chebi:96471				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-2-phenylacetamide		C24H35N5O4	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)CC3=CC=CC=C3)[C@H](C)CO	InChI=1S/C24H35N5O4/c1-18-14-28(19(2)16-30)23(31)10-7-11-29-21(13-25-26-29)17-33-22(18)15-27(3)24(32)12-20-8-5-4-6-9-20/h4-6,8-9,13,18-19,22,30H,7,10-12,14-17H2,1-3H3/t18-,19-,22+/m1/s1	457.567	MESWQEBVROHANN-KNKQGSTJSA-N		chebi:24995		lincs	LSM-7850;	;formula	C24H35N5O4
chebi:43661		chebi:37275	chebi:43656		lumiflavin		InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)	7,8,10-trimethylbenzo[g]pteridine-2,4(3H,10H)-dione	lumiflavine	KPDQZGKJTJRBGU-UHFFFAOYSA-N	Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C)c2cc1C	7,8,10-trimethylisoalloxazine	LUMIFLAVIN	C13H12N4O2	256.26014	lumilactoflavin		chebi:30527		cas	1088-56-8;	;beilstein	269756;	;pdbechem	LFN;	;gmelin	105343;	;formula	256.26014	C13H12N4O2
chebi:93558				7-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-1-benzopyran-4-one		326.301	InChI=1S/C18H14O6/c1-20-10-3-4-11-15(5-10)22-8-13(18(11)19)12-6-16-17(24-9-23-16)7-14(12)21-2/h3-8H,9H2,1-2H3	C18H14O6	COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC4=C(C=C3OC)OCO4	MSPWKPQQHHCXLR-UHFFFAOYSA-N		chebi:38756		lincs	LSM-3996;	;formula	C18H14O6
chebi:79949				Hinokitiol glucoside		IBEQWTPAYJQNDR-IBEHDNSVSA-N	326.34170	beta-Thujaplicin 2-O-beta-D-glucoside	C16H22O7	InChI=1S/C16H22O7/c1-8(2)9-4-3-5-10(18)11(6-9)22-16-15(21)14(20)13(19)12(7-17)23-16/h3-6,8,12-17,19-21H,7H2,1-2H3/t12-,13-,14+,15-,16-/m1/s1	CC(C)c1cccc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1				kegg	C15451;	;formula	C16H22O7
chebi:105822				3-(2-methoxyphenyl)-2-methyl-4-oxo-1H-quinazoline-2-carboxylic acid methyl ester		CC1(NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3OC)C(=O)OC	C18H18N2O4	326.347	InChI=1S/C18H18N2O4/c1-18(17(22)24-3)19-13-9-5-4-8-12(13)16(21)20(18)14-10-6-7-11-15(14)23-2/h4-11,19H,1-3H3	AUEJKAYMDPANCB-UHFFFAOYSA-N				lincs	LSM-17183;	;formula	C18H18N2O4
chebi:53049				1-fluoro-2,4-dinitrobenzene		2,4-Dnfb	LOTKRQAVGJMPNV-UHFFFAOYSA-N	C6H3FN2O4	2,4-DNFB	2,4-Dinitrobenzene fluoride	2,4-Dinitro-1-fluorobenzene	2,4-Dinitrophenyl fluoride	Dinitrofluorobenzene	1,2,4-Fluorodinitrobenzene	Fluoro-2,4-dinitrobenzene	2,4-Dinitrofluorobenzene	DFB	1-Fluoro-2,4-dinitrobenzene	2,4-Dinitrobenzenefluoride	FDNB	[O-][N+](=O)c1ccc(F)c(c1)[N+]([O-])=O	InChI=1S/C6H3FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H	1-fluoro-2,4-dinitrobenzene	186.09740	DNFB	Fluorodinitrobenzene				wikipedia	1-Fluoro-2\,4-dinitrobenzene;	;cas	70-34-8;	;formula	C6H3FN2O4;	;gmelin	564641;	;beilstein	398632;	;reaxys	398632;	;pmid	7900773	23076500	23529340	1854019	12093520	9326394	11739495	23474456	17917283	15307184	2807957	15801672	10570824	2100626	10910205	10868578	14630357	24399719	23395695	23199096	8248333	2420897	7994925	23190882	8466279	17517538	18965207	2176869	18827366	11733853	23286949	15328335	3121792	15696100;	;metacyc	CPD-8983
chebi:88126				(2R)-2-[(1R)-1-hydroxy-20-\{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl\}icosyl]hexacosanoic acid		C80 alpha-mycolic acid (C54/C26)	JAUJGCAKQYMFNX-KOOJLLMASA-N	C80 alpha-mycolate (l=17, m=10, n=19, p=23)	C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC	1166.096	InChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-28-32-36-40-44-52-58-64-70-78(80(82)83)79(81)71-65-59-53-45-41-37-33-29-26-27-31-35-39-43-49-55-61-67-75-73-77(75)69-63-57-51-47-46-50-56-62-68-76-72-74(76)66-60-54-48-42-38-34-30-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)/t74?,75?,76?,77?,78-,79-/m1/s1	(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid	C80H156O3		chebi:24654	chebi:25438		pmid	97292;	;formula	C80H156O3
chebi:32192				tenoxicam		C13H11N3O4S2	Tilcotil	tenoxicam	tenoxicamum	337.37400	InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)	Mobiflex	CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O	LZNWYQJJBLGYLT-UHFFFAOYSA-N	4-hydroxy-2-methyl-N-(pyridin-2-yl)-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide		chebi:29347		wikipedia	Tenoxicam;	;kegg	D01767;	;formula	C13H11N3O4S2;	;patent	US4687766	US2008014272;	;cas	59804-37-4;	;drugbank	DB00469;	;pmid	23340327	23656309	23273940	22306394	22876956	21981557	23204620	21929527	21129461	21682312	24093711	22841852	22095696	22675955	23480456	21712619	23932198	21327813	22182582	24037655	21777594;	;reaxys	572193
chebi:128673				LSM-40227		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C	C23H31N3O5	429.510	InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-11-16(12-24)5-7-19(18)30-10-9-17-6-8-20(29-4)21(31-17)14-26(3)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17+,20+,21+/m1/s1	QSJJIXXWPSYZRO-GWKIZSTFSA-N		chebi:24995		lincs	LSM-40227;	;formula	C23H31N3O5
chebi:118282				2-[(2S,5R,6R)-5-benzamido-6-(hydroxymethyl)-2-oxanyl]acetic acid methyl ester		FMDKDGDDTIJRQT-MJBXVCDLSA-N	InChI=1S/C16H21NO5/c1-21-15(19)9-12-7-8-13(14(10-18)22-12)17-16(20)11-5-3-2-4-6-11/h2-6,12-14,18H,7-10H2,1H3,(H,17,20)/t12-,13+,14-/m0/s1	COC(=O)C[C@@H]1CC[C@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2	C16H21NO5	307.342				lincs	LSM-29731;	;formula	C16H21NO5
chebi:32087				Ramatroban		Ramatroban	C21H21FN2O4S				cas	116649-85-5;	;kegg	D01128;	;formula	C21H21FN2O4S
chebi:117776				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylmethanesulfonamide		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	513.692	InChI=1S/C25H43N3O6S/c1-18-15-28(19(2)17-29)25(30)22-14-21(26(4)5)11-12-23(22)34-20(3)10-8-9-13-33-24(18)16-27(6)35(7,31)32/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19+,20+,24+/m1/s1	ORDOAKKGIRZCMJ-XUJKJYMVSA-N	C25H43N3O6S		chebi:24995		lincs	LSM-29225;	;formula	C25H43N3O6S
chebi:100608				2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		602.746	C33H38N4O5S	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6	YIAMBQQGWRAZTQ-JQIAXLDCSA-N	InChI=1S/C33H38N4O5S/c1-36-28-11-10-25(17-31(38)35-24-13-14-37(20-24)19-22-6-3-2-4-7-22)42-30(28)21-41-29-12-9-23(16-27(29)33(36)40)34-32(39)18-26-8-5-15-43-26/h2-9,12,15-16,24-25,28,30H,10-11,13-14,17-21H2,1H3,(H,34,39)(H,35,38)/t24-,25+,28+,30+/m0/s1				lincs	LSM-11982;	;formula	C33H38N4O5S
chebi:130115				cyclopentyl-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-methylsulfonyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		UBJYUKMAXHHYHD-NRFANRHFSA-N	InChI=1S/C25H35N3O5S/c1-26-20-14-18(33-2)8-9-19(20)22-23(26)21(15-29)28(34(3,31)32)16-25(22)10-12-27(13-11-25)24(30)17-6-4-5-7-17/h8-9,14,17,21,29H,4-7,10-13,15-16H2,1-3H3/t21-/m0/s1	489.630	C25H35N3O5S	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)C(=O)C5CCCC5)S(=O)(=O)C)CO				lincs	LSM-41665;	;formula	C25H35N3O5S
chebi:113734				1-(4-fluorophenyl)-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	535.611	VBGZKSFWINXWAF-DYLHXGEVSA-N	InChI=1S/C29H34FN5O4/c1-19-15-35(20(2)18-36)28(37)24-5-4-6-25(33-29(38)32-23-9-7-22(30)8-10-23)27(24)39-26(19)17-34(3)16-21-11-13-31-14-12-21/h4-14,19-20,26,36H,15-18H2,1-3H3,(H2,32,33,38)/t19-,20-,26-/m0/s1	C29H34FN5O4				lincs	LSM-25166;	;formula	C29H34FN5O4
chebi:130966				(2S,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO	C25H36N4O3	InChI=1S/C25H36N4O3/c1-18-14-29(19(2)17-30)25(31)13-21-12-22(27(3)4)6-7-23(21)32-24(18)16-28(5)15-20-8-10-26-11-9-20/h6-12,18-19,24,30H,13-17H2,1-5H3/t18-,19+,24-/m1/s1	UFZWUKYQTKBBIK-YDIMBITNSA-N	440.579		chebi:23665		lincs	LSM-42514;	;formula	C25H36N4O3
chebi:90338				5-bromo-4-chloro-3-indolyl N-acetyl-beta-D-glucosaminide		C16H18BrClN2O6	5-bromo-4-chloroindoxyl N-acetyl-beta-D-glucosaminide	N1C=C(C2=C1C=CC(=C2Cl)Br)O[C@]3([C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H](O3)CO)[H]	SUWPNTKTZYIFQT-XZINFULNSA-N	5-bromo-4-chloro-1H-indol-3-yl 2-acetamido-2-deoxy-beta-D-glucopyranoside	InChI=1S/C16H18BrClN2O6/c1-6(22)20-13-15(24)14(23)10(5-21)26-16(13)25-9-4-19-8-3-2-7(17)12(18)11(8)9/h2-4,10,13-16,19,21,23-24H,5H2,1H3,(H,20,22)/t10-,13-,14-,15-,16-/m1/s1	449.681		chebi:61631		reaxys	18540961;	;formula	C16H18BrClN2O6
chebi:51497				dimethylzinc		InChI=1S/2CH3.Zn/h2*1H3;	dimethylzinc	C[Zn]C	methylzinc	dimethyl zinc	AXAZMDOAUQTMOW-UHFFFAOYSA-N	ZnMe2	95.45904	(CH3)2Zn	Dimethylzink	C2H6Zn				cas	544-97-8;	;beilstein	3587195;	;gmelin	25090;	;formula	C2H6Zn
chebi:111851				2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		455.548	QTTOBGDGRJHAMA-SAHWJRBASA-N	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C	C25H33N3O5	InChI=1S/C25H33N3O5/c1-16-13-26-17(2)15-33-22-12-18(27-24(29)19-8-6-7-9-21(19)31-4)10-11-20(22)25(30)28(3)14-23(16)32-5/h6-12,16-17,23,26H,13-15H2,1-5H3,(H,27,29)/t16-,17+,23-/m1/s1		chebi:24995		lincs	LSM-23264;	;formula	C25H33N3O5
chebi:117189				2-(2-furanyl)-4-thiazolidinecarboxylic acid		C1C(NC(S1)C2=CC=CO2)C(=O)O	C8H9NO3S	InChI=1S/C8H9NO3S/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-3,5,7,9H,4H2,(H,10,11)	VYGBVPOHBURDGB-UHFFFAOYSA-N	199.228				lincs	LSM-28638;	;formula	C8H9NO3S
chebi:66905				aureusidin 6-O-beta-glucoside		C21H20O11	448.37690	InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)30-9-5-12(25)16-13(6-9)31-14(17(16)26)4-8-1-2-10(23)11(24)3-8/h1-6,15,18-25,27-29H,7H2/b14-4-/t15-,18-,19+,20-,21-/m1/s1	2-((3,4-Dihydroxyphenyl)methylene)-6-(beta-D-glucopyranosyloxy)-4-hydroxy-3(2H)-benzofuranone	OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)\\C(Oc3c2)=C\\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	aureusidin 6-O-beta-D-glucoside	(2Z)-2-(3,4-dihydroxybenzylidene)-4-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-6-yl beta-D-glucopyranoside	AMJCTDBATIKENQ-YRDFTBLNSA-N	aureusidin 6-O-beta-glucoside		chebi:22798		kegg	C16409;	;formula	C21H20O11;	;cas	633-15-8;	;metacyc	CPD-8634;	;pmid	16832053;	;knapsack	C00008046;	;reaxys	66995
chebi:129848				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		InChI=1S/C30H38N6O6/c1-18-15-36(20(3)17-37)29(39)23-8-7-9-24(32-28(38)25-14-19(2)33-35(25)5)27(23)42-26(18)16-34(4)30(40)31-21-10-12-22(41-6)13-11-21/h7-14,18,20,26,37H,15-17H2,1-6H3,(H,31,40)(H,32,38)/t18-,20-,26+/m0/s1	C30H38N6O6	578.660	HPUYAVSHZWULCP-STTRJGPESA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO				lincs	LSM-41399;	;formula	C30H38N6O6
chebi:87494				methyl laurate		UQDUPQYQJKYHQI-UHFFFAOYSA-N	InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3	CCCCCCCCCCCC(=O)OC	Methyl dodecylate	Methyl laurinate	Methyl n-dodecanoate	C13H26O2	Lauric acid methyl ester	methyl dodecanoate	214.34430	Methyl dodecanoate		chebi:4986	chebi:87659		cas	111-82-0;	;hmdb	HMDB31018;	;pmid	25964351;	;formula	C13H26O2;	;reaxys	1767780
chebi:79524				3beta-(Acetyloxy)-5alpha-androst-16-ene-16-carboxaldehyde		344.48770	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC(C=O)=C[C@@]4(C)CC[C@H]23)C1	C22H32O3	IZJWIBVOSGOTPV-MZLYOWLHSA-N	InChI=1S/C22H32O3/c1-14(24)25-17-6-9-22(3)16(11-17)4-5-18-19(22)7-8-21(2)12-15(13-23)10-20(18)21/h12-13,16-20H,4-11H2,1-3H3/t16-,17-,18+,19-,20-,21+,22-/m0/s1		chebi:131565		kegg	C15001;	;formula	C22H32O3
chebi:118747				N-[(2R,3R,6R)-6-[2-[[(2,5-difluoroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-1,3-benzodioxole-5-carboxamide		477.459	KQJSIDVYPJWNIL-CEQIKUNHSA-N	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)NC2=C(C=CC(=C2)F)F)CO)NC(=O)C3=CC4=C(C=C3)OCO4	InChI=1S/C23H25F2N3O6/c24-14-2-4-16(25)18(10-14)28-23(31)26-8-7-15-3-5-17(21(11-29)34-15)27-22(30)13-1-6-19-20(9-13)33-12-32-19/h1-2,4,6,9-10,15,17,21,29H,3,5,7-8,11-12H2,(H,27,30)(H2,26,28,31)/t15-,17-,21+/m1/s1	C23H25F2N3O6				lincs	LSM-30196;	;formula	C23H25F2N3O6
chebi:29075		chebi:14616	chebi:25404	chebi:6983		mononucleotide		C5H10O7PR	mononucleotide	mononucleotides	Mononucleotide	213.103				kegg	C02171;	;formula	C5H10O7PR
chebi:101435				2-[(1S,3R,4aR,9aS)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		InChI=1S/C29H37N3O5/c1-18(19-8-4-2-5-9-19)30-27(34)16-22-15-24-23-14-21(32-29(35)31-20-10-6-3-7-11-20)12-13-25(23)37-28(24)26(17-33)36-22/h2,4-5,8-9,12-14,18,20,22,24,26,28,33H,3,6-7,10-11,15-17H2,1H3,(H,30,34)(H2,31,32,35)/t18-,22+,24+,26-,28-/m0/s1	C29H37N3O5	CGDALBMFLMENHX-WOADYHPTSA-N	507.622	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCCC5				lincs	LSM-12798;	;formula	C29H37N3O5
chebi:120295				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3-oxanyl]cyclobutanecarboxamide		InChI=1S/C21H30N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,14,16-19,24H,5,8-13H2,1H3,(H,22,25)(H,23,26)/t14-,17+,18+,19-/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3CCC3	C21H30N2O4	374.475	PHXITHQOKRDDQC-GRGSLBFTSA-N				lincs	LSM-31738;	;formula	C21H30N2O4
chebi:41313				allyl \{(1S)-1-[(5-\{4-[(2,3-dihydro-1H-inden-2-ylamino)carbonyl]benzyl\}-1,2,4-oxadiazol-3-yl)carbonyl]-3-pyrrolidin-3-ylpropyl\}carbamate		prop-2-en-1-yl {(1R)-1-({5-[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)benzyl]-1,2,4-oxadiazol-3-yl}carbonyl)-3-[(3R)-pyrrolidin-3-yl]propyl}carbamate	YCRRSNQAJBEKFO-QFQXNSOFSA-N	ALLYL {(1S)-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]-3-PYRROLIDIN-3-YLPROPYL}CARBAMATE	InChI=1S/C31H35N5O5/c1-2-15-40-31(39)34-26(12-9-21-13-14-32-19-21)28(37)29-35-27(41-36-29)16-20-7-10-22(11-8-20)30(38)33-25-17-23-5-3-4-6-24(23)18-25/h2-8,10-11,21,25-26,32H,1,9,12-19H2,(H,33,38)(H,34,39)/t21-,26-/m1/s1	557.64030	C31H35N5O5	[H]C([H])=C([H])C([H])([H])OC(=O)N([H])[C@@]([H])(C(=O)c1noc(n1)C([H])([H])c1c([H])c([H])c(c([H])c1[H])C(=O)N([H])C1([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2C1([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])N([H])C([H])([H])C1([H])[H]		chebi:23003		pdbechem	C3A;	;formula	C31H35N5O5
chebi:81936				octhilinone		Octyl-4-isothiazol-3-one	213.34000	C11H19NOS	CCCCCCCCn1sccc1=O	Octyl-3(2H)-isothiazolone	2-Octyl-3-isothioazolone	2-Octyl-3(2H)-isothiazolone	JPMIIZHYYWMHDT-UHFFFAOYSA-N	2-Octyl-3-isothiazolinone	2-Octyl-4-isothiazolin-3-one	2-octyl-1,2-thiazol-3(2H)-one	2-n-Octyl-4-isothiazolin-3-one	2-octyl-2H-isothiazol-3-one	2-Octyl-3-isothiazolone	InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3				cas	26530-20-1;	;kegg	C18752;	;formula	C11H19NOS;	;pesticides	octhilinone;	;agr	IND87046906;	;pmid	23182288	20960358;	;reaxys	1211137
chebi:106713				N-[(5R,6R,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		RXTVBUOGJRMDEF-IMWIBFENSA-N	497.584	InChI=1S/C27H35N3O6/c1-18-14-30(25(31)17-34-4)19(2)16-36-23-13-21(28-26(32)20-9-7-6-8-10-20)11-12-22(23)27(33)29(3)15-24(18)35-5/h6-13,18-19,24H,14-17H2,1-5H3,(H,28,32)/t18-,19+,24+/m1/s1	C27H35N3O6	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC		chebi:24995		lincs	LSM-18070;	;formula	C27H35N3O6
chebi:113049				1-spiro[2,4-dihydroisoquinoline-3,1'-cyclohexane]thione		C14H17NS	InChI=1S/C14H17NS/c16-13-12-7-3-2-6-11(12)10-14(15-13)8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-10H2,(H,15,16)	C1CCC2(CC1)CC3=CC=CC=C3C(=S)N2	231.358	QYYVLDGAEAKTDX-UHFFFAOYSA-N				lincs	LSM-24459;	;formula	C14H17NS
chebi:65208				E-3810(1+)		CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5([NH3+])CC5)c(OC)cc34)ccc12	C26H26N3O4	1-{[(6-methoxy-4-{[5-(methylcarbamoyl)-2-naphthyl]oxy}quinolin-7-yl)oxy]methyl}cyclopropanaminium	InChI=1S/C26H25N3O4/c1-28-25(30)19-5-3-4-16-12-17(6-7-18(16)19)33-22-8-11-29-21-14-24(23(31-2)13-20(21)22)32-15-26(27)9-10-26/h3-8,11-14H,9-10,15,27H2,1-2H3,(H,28,30)/p+1	CUDVHEFYRIWYQD-UHFFFAOYSA-O	E-3810 cation	444.50230				formula	C26H26N3O4
chebi:69765				Brachystemin G		InChI=1S/C43H55N9O10/c1-23-37(56)45-22-34(55)47-30(19-26-11-5-4-6-12-26)38(57)49-36(25(3)54)41(60)50-35(24(2)53)40(59)48-31(20-27-21-44-29-14-8-7-13-28(27)29)42(61)52-18-10-16-33(52)43(62)51-17-9-15-32(51)39(58)46-23/h4-8,11-14,21,23-25,30-33,35-36,44,53-54H,9-10,15-20,22H2,1-3H3,(H,45,56)(H,46,58)(H,47,55)(H,48,59)(H,49,57)(H,50,60)/t23-,24+,25+,30-,31-,32-,33-,35-,36-/m0/s1	C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC1=O)[C@@H](C)O	cyclo(Pro-Pro-Ala-Gly-Phe-Thr-Thr-Trp)	JGNCXUUTDZRSDW-HPAXBWHASA-N	857.95110	C43H55N9O10		chebi:23449		pmid	21634415;	;formula	C43H55N9O10
chebi:81613				1-Methoxypyrene-6,7-oxide		COc1ccc2ccc3C4OC4C=c4ccc1c2c34	C17H12O2	InChI=1S/C17H12O2/c1-18-13-7-4-9-2-6-12-16-10(8-14-17(12)19-14)3-5-11(13)15(9)16/h2-8,14,17H,1H3	NKUNJGBFRAVFHT-UHFFFAOYSA-N	248.27600				kegg	C18262;	;formula	C17H12O2
chebi:17192		chebi:11706	chebi:1396	chebi:19898		3,5-dibromo-4-hydroxybenzonitrile		bromoxynil	3,5-Dibromo-4-hydroxybenzonitrile	Oc1c(Br)cc(cc1Br)C#N	C7H3Br2NO	276.91286	UPMXNNIRAGDFEH-UHFFFAOYSA-N	2,6-dibromo-4-cyanophenol	InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H	3,5-dibromo-4-hydroxybenzonitrile		chebi:37147	chebi:24730		wikipedia	Bromoxynil;	;beilstein	2364039;	;kegg	C04178;	;gmelin	1473439;	;formula	C7H3Br2NO;	;pesticides	bromoxynil;	;cas	1689-84-5;	;pmid	24458090	11910467;	;um-bbd_compid	c0480
chebi:37833				P,P-diphenylphosphinimidic amide		C12H13N2P	InChI=1S/C12H13N2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H3,13,14)	P,P-diphenylphosphinimidic amide	NP(=N)(c1ccccc1)c1ccccc1	SCTLOBNXCWHAJH-UHFFFAOYSA-N	216.21886				beilstein	3050112;	;reaxys	3050112;	;formula	C12H13N2P
chebi:80646				2-Ethyl-5-methyl-3,3-diphenyl-1-pyrroline		CCC1=NC(C)CC1(c1ccccc1)c1ccccc1	EMDP	C19H21N	263.37670	UPZKJIHNKKJIKX-UHFFFAOYSA-N	InChI=1S/C19H21N/c1-3-18-19(14-15(2)20-18,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,3,14H2,1-2H3				kegg	C16660;	;formula	C19H21N
chebi:107345				4-[2-(3-methoxyphenyl)-2-oxoethoxy]benzoic acid methyl ester		COC1=CC=CC(=C1)C(=O)COC2=CC=C(C=C2)C(=O)OC	C17H16O5	InChI=1S/C17H16O5/c1-20-15-5-3-4-13(10-15)16(18)11-22-14-8-6-12(7-9-14)17(19)21-2/h3-10H,11H2,1-2H3	300.307	JAIZEZAFQYOPNF-UHFFFAOYSA-N		chebi:76224		lincs	LSM-18699;	;formula	C17H16O5
chebi:86892				lignin cw compound-89		424.173332476	CC(C1=CC(=C(C(=C1)OC)OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O)OC)O	C21H28O9	REKHBDGAGRPWNY-UHFFFAOYSA-N	InChI=1S/C21H28O9/c1-11(23)12-6-16(28-4)21(17(7-12)29-5)30-18(10-22)19(24)13-8-14(26-2)20(25)15(9-13)27-3/h6-9,11,18-19,22-25H,10H2,1-5H3				formula	C21H28O9
chebi:118832				N-[(2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methoxybenzenesulfonamide		NCDVBILORYBSFZ-AKIFATBCSA-N	InChI=1S/C24H28N2O6S/c1-31-19-6-9-21(10-7-19)33(29,30)25-22-11-8-20(32-23(22)16-27)14-24(28)26-13-12-17-4-2-3-5-18(17)15-26/h2-11,20,22-23,25,27H,12-16H2,1H3/t20-,22+,23-/m1/s1	472.556	COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3	C24H28N2O6S				lincs	LSM-30281;	;formula	C24H28N2O6S
chebi:30735				N-(2-ferrocenylethyl)maleimide		O=C1C=CC(=O)N1CCC12C3C4C5C1[Fe]23451234C5C1C2C3C45	N-(2-FERROCENYLETHYL)MALEIMIDE	CMTBMSSPDNXOBC-UHFFFAOYSA-N	309.14084	InChI=1S/C11H10NO2.C5H5.Fe/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9;1-2-4-5-3-1;/h1-6H,7-8H2;1-5H;	C16H15FeNO2	1-[2-(ferrocen-1-yl)ethyl]-1H-pyrrole-2,5-dione		chebi:55417		drugbank	DB01703;	;pdbechem	FEM;	;formula	C16H15FeNO2
chebi:73200				1-(5-phospho-beta-D-ribosyl)-ATP		1-(5-Phospho-D-ribosyl)-ATP	RKNHJBVBFHDXGR-KEOHHSTQSA-N	Phosphoribosyl-ATP	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1ncn([C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)c2=N	1-(5-phospho-beta-D-ribofuranosyl)adenosine 5'-(tetrahydrogen triphosphate)	N1-(5-Phospho-D-ribosyl)-ATP	C15H25N5O20P4	1-(5-Phosphoribosyl)-ATP	InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1	719.27550		chebi:18263		kegg	C02739;	;formula	C15H25N5O20P4;	;drugbank	DB01661;	;pdb	1Q1K;	;reaxys	7068505;	;knapsack	C00007351
chebi:32954				sodium acetate		Natriumazetat	VMHLLURERBWHNL-UHFFFAOYSA-M	sodium acetate	sodium acetate anhydrous	anhydrous sodium acetate	InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1	[Na+].CC([O-])=O	acetic acid, sodium salt	C2H3NaO2	82.03379				beilstein	3595639;	;wikipedia	Sodium_Acetate;	;gmelin	20502;	;formula	C2H3NaO2;	;cas	127-09-3
chebi:38124				dialdehyde		bialdehyde	dialdehydes	bialdehydes		chebi:17478		
chebi:58031				2-(3-amino-3-carboxypropyl)-L-histidine dizwitterion		C10H16N4O4	2-azaniumyl-4-{5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl}butanoate	[NH3+]C(CCc1ncc(C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=O	CJCSNWWKPUXVRD-MLWJPKLSSA-N	InChI=1S/C10H16N4O4/c11-6(9(15)16)1-2-8-13-4-5(14-8)3-7(12)10(17)18/h4,6-7H,1-3,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1	2-(3-amino-3-carboxypropyl)-L-histidine zwitterion	2-(3-amino-3-carboxypropyl)-L-histidine	256.25840				formula	C10H16N4O4
chebi:68845				azilsartan medoxomil		azilsartanum medoxomilum	(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-1-benzimidazole-7-carboxylate	azilsartan medoxomilo	azilsartan medoxomil	InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36)	C30H24N4O8	568.53360	QJFSABGVXDWMIW-UHFFFAOYSA-N	Edarbi	CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[nH]1		chebi:35618	chebi:33308	chebi:46838		wikipedia	Azilsartan;	;kegg	D08067;	;formula	C30H24N4O8;	;cas	863031-21-4;	;patent	US2005187269;	;pmid	21566544	21816148	21282560	22116996	22710649	21272195	21762358	22457601	22071238	21555300	22533654	21971539	22661897	22939358	22877322	22365278	21558880	21986624	21069103	22346296;	;reaxys	12326818
chebi:74422				4'-demethylepipodophyllotoxin		(5R,5aR,8aR,9S)-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one	C21H20O8	YVCVYCSAAZQOJI-JHQYFNNDSA-N	InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1	4'-O-demethyl-4-epipodophyllotoxin	400.37870	4'-O-demethylepipodophyllotoxin	(-)-4'-demethylepipodophyllotoxin	4'-demethyl-9-epipodophyllotoxin	[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3OCOc3cc1[C@H]2O	epi-4'-demethylpodophyllotoxin	4'-demethylepipodophyllotoxin	DMEP				cas	6559-91-7;	;pmid	15246103	19396467	21706170	21398491;	;formula	C21H20O8;	;reaxys	1358259
chebi:61238				2-(piperidin-1-yl)ethanol		N-(2-hydroxyethyl)piperidine	2-(1-piperidinyl)ethanol	InChI=1S/C7H15NO/c9-7-6-8-4-2-1-3-5-8/h9H,1-7H2	beta-piperidylethanol	C7H15NO	129.20010	OCCN1CCCCC1	2-Piperidinoethanol	1-piperidineethanol	2-(piperidin-1-yl)ethanol	beta-piperidinoethanol	KZTWONRVIPPDKH-UHFFFAOYSA-N	N-(hydroxyethyl)piperidine	1-(2-hydroxyethyl)piperidine		chebi:15734	chebi:23981		cas	3040-44-6;	;reaxys	103390;	;formula	C7H15NO
chebi:91251				sodium glyoxylate		96.017	sodium oxoacetate	C2HNaO3	sodium glyoxalate	InChI=1S/C2H2O3.Na/c3-1-2(4)5;/h1H,(H,4,5);/q;+1/p-1	SOEVVANXSDKPIY-UHFFFAOYSA-M	Glyoxylic acid, sodium salt	[Na+].O=C([O-])C(=O)[H]				wikipedia	Glyoxylic_acid;	;cas	2706-75-4;	;reaxys	4003755;	;formula	C2HNaO3
chebi:35668				6-azauridine		InChI=1S/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7-/m1/s1	6-Azauracil 1-riboside	2-beta-D-Ribofuranosyl-1,2,4-triazine-3,5(2H,4H)-dione	3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazine riboside	2beta-D-Ribofuranosyl-as-triazine-3,5(2H,4H)-dione	C8H11N3O6	WYXSYVWAUAUWLD-SHUUEZRQSA-N	Azauridine	245.18956	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ncc(=O)[nH]c1=O	2-beta-D-ribofuranosyl-1,2,4-triazine-3,5(2H,4H)-dione	6-azauridine				beilstein	32281;	;cas	54-25-1;	;lincs	LSM-37135;	;formula	C8H11N3O6
chebi:58985				bihapten 1		C20H28O4	SKCQGHHJJUEPFL-UHFFFAOYSA-N	5-[9-(2,3-dihydroxyphenyl)nonyl]-3-methylideneoxolan-2-one	5-[9-(2,3-dihydroxyphenyl)nonyl]-3-methylidenedihydrofuran-2(3H)-one	Oc1cccc(CCCCCCCCCC2CC(=C)C(=O)O2)c1O	InChI=1S/C20H28O4/c1-15-14-17(24-20(15)23)12-8-6-4-2-3-5-7-10-16-11-9-13-18(21)19(16)22/h9,11,13,17,21-22H,1-8,10,12,14H2	332.43390		chebi:22950		beilstein	5585807;	;pmid	3806592;	;formula	C20H28O4;	;reaxys	5585807
chebi:72663				9,10-DiHOME		XEBKSQSGNGRGDW-YFHOEESVSA-N	Leukotoxin diol	9,10-Hydroxyoctadec-12(Z)-enoic acid	9,10-DHOME	CCCCC\\C=C/CC(O)C(O)CCCCCCCC(O)=O	(12Z)-9,10-Dihydroxyoctadec-12-enoic acid	9,10-dihydroxy-12Z-octadecenoic acid	C18H34O4	9,10-DHOA	314.46020	InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-	(12Z)-9,10-dihydroxyoctadec-12-enoic acid		chebi:72662		kegg	C14828;	;hmdb	HMDB04704;	;reaxys	6807939;	;formula	C18H34O4;	;lipid_maps_instance	LMFA02000229
chebi:82893				N-acyltetradecaphytosphingosine-1-phosphocholine		CCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	tetradecaphytoceramide-1-phosphocholine	tetradecaphytosphingomyelin	N-acyltetradeca-4-hydroxysphinganine-1-phosphocholine	C20H42N2O7PR		chebi:64583		formula	C20H42N2O7PR
chebi:73116				(9Z,12Z,15Z)-3-hydroxyoctadecatrienoylcarnitine		437.61260	C25H43NO5	3-{[(9Z,12Z,15Z)-3-hydroxyoctadeca-9,12,15-trienoyl]oxy}-4-(trimethylammonio)butanoate	ZJZLUQLCVQGASB-QNEBEIHSSA-N	InChI=1S/C25H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h6-7,9-10,12-13,22-23,27H,5,8,11,14-21H2,1-4H3/b7-6-,10-9-,13-12-	3-{[(9Z,12Z,15Z)-3-hydroxyoctadeca-9,12,15-trienoyl]oxy}-4-(trimethylazaniumyl)butanoate	9--cis,12-cis,15-cis-3-hydroxyoctadecatrienoylcarnitine	CC\\C=C/C\\C=C/C\\C=C/CCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C		chebi:33308	chebi:17387		pmid	23315938;	;formula	C25H43NO5
chebi:99357				2-[(1S,3S,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		MSBIHNOYSLVJHR-YKNOVDGGSA-N	C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=C5F	497.560	InChI=1S/C27H32FN3O5/c28-22-8-4-1-5-16(22)14-29-25(33)13-19-12-21-20-11-18(31-27(34)30-17-6-2-3-7-17)9-10-23(20)36-26(21)24(15-32)35-19/h1,4-5,8-11,17,19,21,24,26,32H,2-3,6-7,12-15H2,(H,29,33)(H2,30,31,34)/t19-,21-,24-,26+/m0/s1	C27H32FN3O5				lincs	LSM-10736;	;formula	C27H32FN3O5
chebi:70849				beta-D-Galp-(1->4)-alpha-D-GlcpNAc-(1->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		SVIRFPAAZYGYOL-KXGFIOBDSA-N	InChI=1S/C28H48N2O21/c1-7(34)29-13-17(38)23(10(4-32)46-25(13)44)50-28-22(43)20(41)16(37)12(49-28)6-45-26-14(30-8(2)35)18(39)24(11(5-33)48-26)51-27-21(42)19(40)15(36)9(3-31)47-27/h9-28,31-33,36-44H,3-6H2,1-2H3,(H,29,34)(H,30,35)/t9-,10-,11-,12-,13-,14-,15+,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26+,27+,28+/m1/s1	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	C28H48N2O21	beta-D-galactosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	beta-D-Gal-(1->4)-alpha-D-GlcNAc-(1->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc	beta-D-galactosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucosyl-(1->6)-beta-D-galactosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucose	748.68150	Galbeta1-4GlcNAcalpha1-6Galbeta1-4GlcNAcbeta	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose				pmid	19443021;	;formula	C28H48N2O21
chebi:34603				CPP		CC(Oc1ccc(Cl)cc1)C(O)=O	DKHJWWRYTONYHB-UHFFFAOYSA-N	2-(p-Chlorophenoxy)propionic acid	200.619	InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)	CPP	C9H9ClO3		chebi:25384		cas	3307-39-9;	;kegg	C13701;	;formula	C9H9ClO3
chebi:38736				2-(ethanesulfinyl)ethanol		InChI=1S/C4H10O2S/c1-2-7(6)4-3-5/h5H,2-4H2,1H3	2-(ethanesulfinyl)ethanol	2-(ethylsulfinyl)ethanol	BKPCDGKOQNYNOA-UHFFFAOYSA-N	CCS(=O)CCO	122.18700	C4H10O2S	ethyl 2-hydroxyethyl sulfoxide				beilstein	1743773;	;formula	C4H10O2S
chebi:111799				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		AZWNSNCWAAAZSD-OWOAZTCBSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	604.662	InChI=1S/C31H39F3N4O5/c1-19-16-38(20(2)18-39)29(41)25-15-24(35-28(40)21-7-5-4-6-8-21)13-14-26(25)43-27(19)17-37(3)30(42)36-23-11-9-22(10-12-23)31(32,33)34/h9-15,19-21,27,39H,4-8,16-18H2,1-3H3,(H,35,40)(H,36,42)/t19-,20-,27+/m0/s1	C31H39F3N4O5				lincs	LSM-23212;	;formula	C31H39F3N4O5
chebi:79359				ibha#28		C31H47NO8	3R-hydroxy-15R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-hexadecanoic acid	C[C@H](CCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12	DVKTXYSVNVCEOI-FFDCXVHWSA-N	InChI=1S/C31H47NO8/c1-21(14-10-8-6-4-3-5-7-9-11-15-23(33)18-29(35)36)38-31-27(34)19-28(22(2)39-31)40-30(37)25-20-32-26-17-13-12-16-24(25)26/h12-13,16-17,20-23,27-28,31-34H,3-11,14-15,18-19H2,1-2H3,(H,35,36)/t21-,22+,23-,27-,28-,31-/m1/s1	(3R,15R)-15-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxyhexadecanoic acid	3R-hydroxy-15R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-palmitic acid	561.70680	(3R,15R)-15-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxypalmitic acid		chebi:79024	chebi:61355	chebi:25384		smid	ibha%2328%0D;	;cas	1355683-34-9;	;reaxys	22233532;	;formula	C31H47NO8;	;pmid	22239548
chebi:65601				catiguanin A		InChI=1S/C25H22O10/c1-33-22(32)7-12-11-5-17(29)18(30)9-20(11)34-21-8-15(27)13-6-19(31)24(35-25(13)23(12)21)10-2-3-14(26)16(28)4-10/h2-5,8-9,12,19,24,26-31H,6-7H2,1H3/t12-,19-,24-/m1/s1	XECJBJHITROSPL-UCKKVMSCSA-N	482.43620	COC(=O)C[C@@H]1c2cc(O)c(O)cc2Oc2cc(O)c3C[C@@H](O)[C@H](Oc3c12)c1ccc(O)c(O)c1	methyl [(2R,3R,12R)-2-(3,4-dihydroxyphenyl)-3,5,9,10-tetrahydroxy-3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-yl]acetate	C25H22O10		chebi:25248		reaxys	11222868;	;formula	C25H22O10;	;pmid	18020420
chebi:78819				(2E,8R)-8-hydroxynon-2-enoic acid		C9H16O3	GZPWMQSUISJIIL-WVXIBAHESA-N	172.22150	(2E,8R)-8-hydroxynon-2-enoic acid	C[C@@H](O)CCCC\\C=C\\C(O)=O	InChI=1S/C9H16O3/c1-8(10)6-4-2-3-5-7-9(11)12/h5,7-8,10H,2-4,6H2,1H3,(H,11,12)/b7-5+/t8-/m1/s1		chebi:79020	chebi:78954	chebi:59554	chebi:131869		formula	C9H16O3
chebi:105694				N-[2-[(3-bromo-6-oxo-1-cyclohexa-2,4-dienylidene)methylhydrazo]-2-oxoethyl]-4-pyridinecarboxamide		377.193	InChI=1S/C15H13BrN4O3/c16-12-1-2-13(21)11(7-12)8-19-20-14(22)9-18-15(23)10-3-5-17-6-4-10/h1-8,19H,9H2,(H,18,23)(H,20,22)	C1=CC(=O)C(=CNNC(=O)CNC(=O)C2=CC=NC=C2)C=C1Br	C15H13BrN4O3	LXLBPPUHBSSSDY-UHFFFAOYSA-N		chebi:51569		lincs	LSM-17056;	;formula	C15H13BrN4O3
chebi:60067				2-phenylethyl isocyanate		phenethyl isocyanate	147.17390	Phenylethylisocyanate	InChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2	C9H9NO	HACRKYQRZABURO-UHFFFAOYSA-N	O=C=NCCc1ccccc1	Phenylethyl isocyanate	(2-isocyanatoethyl)benzene	2-Phenylethylisocyanate				beilstein	1448240;	;cas	1943-82-4;	;pmid	19840837;	;formula	C9H9NO
chebi:43531				N-\{(1S)-2-\{4-[(5R)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]phenyl\}-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl\}-2,2,2-trifluoroacetamide		ZQCICORKZRLKMU-HOTGVXAUSA-N	534.43272	N-{(1S)-2-{4-[(5R)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl}-2,2,2-trifluoroacetamide	N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl}-2,2,2-trifluoroacetamide	C21H16F6N4O4S	InChI=1S/C21H16F6N4O4S/c22-20(23,24)12-5-6-13-14(8-12)29-18(28-13)15(30-19(33)21(25,26)27)7-10-1-3-11(4-2-10)16-9-17(32)31-36(16,34)35/h1-6,8,15-16H,7,9H2,(H,28,29)(H,30,33)(H,31,32)/t15-,16-/m0/s1	[H]N(C(=O)C(F)(F)F)[C@]([H])(c1nc2c([H])c(c([H])c([H])c2n1[H])C(F)(F)F)C([H])([H])c1c([H])c([H])c(c([H])c1[H])[C@]1([H])C([H])([H])C(=O)N([H])S1(=O)=O		chebi:90852		pdbechem	IZE;	;formula	C21H16F6N4O4S
chebi:109916				1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		456.539	C23H32N6O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	InChI=1S/C23H32N6O4/c1-14(2)27-23(32)28(5)11-20-15(3)10-29(16(4)12-30)22(31)19-6-17(9-26-21(19)33-20)18-7-24-13-25-8-18/h6-9,13-16,20,30H,10-12H2,1-5H3,(H,27,32)/t15-,16-,20-/m1/s1	LAMQXQQGALMYJX-JXXFODFXSA-N		chebi:35618		lincs	LSM-21343;	;formula	C23H32N6O4
chebi:129154				[(1R)-2-(cyclopropylmethyl)-1'-(3-fluorophenyl)sulfonyl-7-methoxy-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C27H32FN3O4S	513.626	InChI=1S/C27H32FN3O4S/c1-35-20-7-8-22-23(14-20)29-26-24(16-32)30(15-18-5-6-18)17-27(25(22)26)9-11-31(12-10-27)36(33,34)21-4-2-3-19(28)13-21/h2-4,7-8,13-14,18,24,29,32H,5-6,9-12,15-17H2,1H3/t24-/m0/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)S(=O)(=O)C5=CC=CC(=C5)F)CC6CC6)CO	YAWIBLDCIUIQAK-DEOSSOPVSA-N				lincs	LSM-40705;	;formula	C27H32FN3O4S
chebi:33602				triborane(5)		triborane(5)	B3H5	InChI=1S/B3H5/c1-3-2/h3H,1-2H2	KQMRUNBOMVINMV-UHFFFAOYSA-N	H2B-BH-BH2	37.47270	BBB	catena-triborane(5)				gmelin	846828;	;formula	B3H5
chebi:52265				SNIR3 dye		[K+].[K+].CN1c2ccc(NC(=O)CI)cc2C(C)(C)\\C1=C\\C=C\\C=C\\C1=[N+](CCS([O-])(=O)=O)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O	CNWHXWVBQUHZGF-UHFFFAOYSA-L	C34H34IK2N3O10S3	945.94400	dipotassium 2-[(1E,3E,5Z)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl]-1,1-dimethyl-3-(2-sulfonatoethyl)-1H-benzo[e]indolium-6,8-disulfonate	SNIR3	dipotassium (2E)-2-[(2E,4E)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}penta-2,4-dien-1-ylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate	InChI=1S/C34H36IN3O10S3.2K/c1-33(2)25-17-21(36-31(39)20-35)11-13-26(25)37(5)29(33)9-7-6-8-10-30-34(3,4)32-24-18-22(50(43,44)45)19-28(51(46,47)48)23(24)12-14-27(32)38(30)15-16-49(40,41)42;;/h6-14,17-19H,15-16,20H2,1-5H3,(H3-,36,39,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2				formula	C34H34IK2N3O10S3
chebi:35020				tributyrin		Butyryl triglyceride	Glycerin tributyrate	Tributyryl glyceride	1,2,3-Propanetriol, tributyrate	1,2,3-Tributyrylglycerol	CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC	propane-1,2,3-triyl tributanoate	UYXTWWCETRIEDR-UHFFFAOYSA-N	Butyrin	1,2,3-Propanetriyl tributanoate	propane-1,2,3-triyl tributyrate	Glycerol tributanoate	InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3	302.36330	Glyceryl tributyrate	2,3-Bis(butyryloxy)propyl butyrate	1,2,3-tributanoylglycerol	C15H26O6	Glyceroltributyrin	Tri-n-butyrin	Tributin	Butanoic acid, 1,2,3-propanetriyl ester	Glycerol tributyrate		chebi:17855	chebi:50477		wikipedia	Butyrin;	;kegg	C13870;	;hmdb	HMDB31094;	;formula	C15H26O6;	;cas	60-01-5;	;metacyc	CPD-13014;	;reaxys	1714746;	;pmid	24121865	23568954	23887917	24302446	24890666	24576724	23630018	24506942
chebi:124985				1,1-dimethyl-4-phenylpiperazin-1-ium		InChI=1S/C12H19N2/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3/q+1	191.293	C12H19N2	MKGIQRNAGSSHRV-UHFFFAOYSA-N	C[N+]1(CCN(CC1)C2=CC=CC=C2)C				lincs	LSM-36445;	;formula	C12H19N2
chebi:78358				Delta(4)-dafachronate		413.61320	PSXQJZDFWDKBIP-NNWQCNCGSA-M	C27H41O3	3-oxocholest-4-en-26-oate	C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18?,21+,22-,23+,24+,26+,27-/m1/s1		chebi:50160		pmid	24244004	21602385;	;formula	C27H41O3
chebi:125881				LSM-37448		CN1C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC	CIRYYAWURCKBQH-HSWFVFMJSA-N	InChI=1S/C29H35N3O5/c1-31-19-27-26(35-3)12-10-23(37-27)13-14-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23+,26-,27-/m0/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-37448;	;formula	C29H35N3O5
chebi:102966				LSM-14312		InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20-,21-,22+/m1/s1	C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC	C25H35N3O6	XYLRKRISJMFHFX-RRJBWHJASA-N	473.563		chebi:24995		lincs	LSM-14312;	;formula	C25H35N3O6
chebi:37879				1,2,3,4-tetrahydronaphthalene-2,3-diol		OC1Cc2ccccc2CC1O	InChI=1S/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2	1,2,3,4-tetrahydronaphthalene-2,3-diol	C10H12O2	164.20108	DHTGPMXCRKCPTP-UHFFFAOYSA-N		chebi:37880		beilstein	2503837;	;formula	C10H12O2
chebi:100474				2-[(2S,5S,6R)-5-(ethylsulfonylamino)-6-(hydroxymethyl)-2-oxanyl]-N-(2-pyridinylmethyl)acetamide		CCS(=O)(=O)N[C@H]1CC[C@H](O[C@H]1CO)CC(=O)NCC2=CC=CC=N2	371.454	C16H25N3O5S	MEPVQKQIDHVRNZ-KKUMJFAQSA-N	InChI=1S/C16H25N3O5S/c1-2-25(22,23)19-14-7-6-13(24-15(14)11-20)9-16(21)18-10-12-5-3-4-8-17-12/h3-5,8,13-15,19-20H,2,6-7,9-11H2,1H3,(H,18,21)/t13-,14-,15-/m0/s1				lincs	LSM-11848;	;formula	C16H25N3O5S
chebi:50447				(S)-carnitinamide		(2S)-4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium	C[N+](C)(C)C[C@@H](O)CC(N)=O	C7H17N2O2	InChI=1S/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1/t6-/m0/s1	161.22216	KWIXGIMKELMNGH-LURJTMIESA-O		chebi:48604		beilstein	5731416;	;formula	C7H17N2O2
chebi:120370				3-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxanyl]benzamide		DVYXTDYPIFUIBC-HKBOAZHASA-N	InChI=1S/C23H27FN2O5/c1-30-18-7-5-15(6-8-18)13-25-22(28)12-19-9-10-20(21(14-27)31-19)26-23(29)16-3-2-4-17(24)11-16/h2-8,11,19-21,27H,9-10,12-14H2,1H3,(H,25,28)(H,26,29)/t19-,20+,21+/m1/s1	430.470	COC1=CC=C(C=C1)CNC(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	C23H27FN2O5				lincs	LSM-31813;	;formula	C23H27FN2O5
chebi:71623				bacillaene		KDQMRYTZELJKOB-MAHROAIDSA-N	InChI=1S/C34H48N2O6/c1-25(2)23-31(38)33(40)35-22-16-9-7-8-11-17-26(3)18-14-15-19-27(4)30(37)24-32(39)36-29(6)21-13-10-12-20-28(5)34(41)42/h7-21,25,28,30-31,37-38H,22-24H2,1-6H3,(H,35,40)(H,36,39)(H,41,42)/b8-7-,13-10+,15-14-,16-9+,17-11+,20-12+,26-18+,27-19-,29-21-	C34H48N2O6	(3E,5E,7Z)-8-({(4Z,6Z,8E,10E,12Z,14E)-3-hydroxy-16-[(2-hydroxy-4-methylpentanoyl)amino]-4,9-dimethylhexadeca-4,6,8,10,12,14-hexaenoyl}amino)-2-methylnona-3,5,7-trienoic acid	580.75470	CC(C)CC(O)C(=O)NC\\C=C\\C=C/C=C/C(C)=C/C=C\\C=C(\\C)C(O)CC(=O)N\\C(C)=C/C=C/C=C/C(C)C(O)=O		chebi:47989	chebi:29347	chebi:35681		pmid	17886826	20087918	17234808	21505242	17482575	7592068	18723688;	;formula	C34H48N2O6;	;reaxys	11289554
chebi:130117				2-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]benzamide		QSYXNOBPTNDWJS-BRWVUGGUSA-N	C1=CC=C(C=C1)[C@@H]2[C@H](N[C@@H]2CO)CNC(=O)C3=CC=CC=C3F	314.355	InChI=1S/C18H19FN2O2/c19-14-9-5-4-8-13(14)18(23)20-10-15-17(16(11-22)21-15)12-6-2-1-3-7-12/h1-9,15-17,21-22H,10-11H2,(H,20,23)/t15-,16-,17-/m1/s1	C18H19FN2O2				lincs	LSM-41667;	;formula	C18H19FN2O2
chebi:97248				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide		CN1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	419.472	OCHDOPTVTSINTO-TXPKVOOTSA-N	C21H29N3O6	InChI=1S/C21H29N3O6/c1-23-6-8-24(9-7-23)20(26)11-15-3-4-16(19(12-25)30-15)22-21(27)14-2-5-17-18(10-14)29-13-28-17/h2,5,10,15-16,19,25H,3-4,6-9,11-13H2,1H3,(H,22,27)/t15-,16-,19+/m0/s1				lincs	LSM-8627;	;formula	C21H29N3O6
chebi:125271				(3aR,10bR)-3a-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-prop-2-enyl-6,10b-dihydrooxazolo[4,5-d][2]benzazepin-4-one		560.663	C31H32N2O6S	C=CCN1CC2=CC=CC=C2[C@@H]3[C@](C1=O)(N=C(O3)C4=CC=C(C=C4)OCCCO)CCS(=O)(=O)C5=CC=CC=C5	InChI=1S/C31H32N2O6S/c1-2-18-33-22-24-9-6-7-12-27(24)28-31(30(33)35,17-21-40(36,37)26-10-4-3-5-11-26)32-29(39-28)23-13-15-25(16-14-23)38-20-8-19-34/h2-7,9-16,28,34H,1,8,17-22H2/t28-,31-/m1/s1	LMLZASNWWVXHJJ-GRKNLSHJSA-N				lincs	LSM-36741;	;formula	C31H32N2O6S
chebi:27873		chebi:20019	chebi:1503	chebi:190253		3-fluoroaniline		QZVQQUVWFIZUBQ-UHFFFAOYSA-N	3-fluoroaniline	m-fluoroaniline	3-fluorobenzenamine	C6H6FN	m-fluorophenylamine	1-amino-3-fluorobenzene	3-Fluoroaniline	m-aminofluorobenzene	3-Fluoro-phenylamine	3-fluoranilin	111.11690	InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2	Nc1cccc(F)c1		chebi:50471		cas	372-19-0;	;beilstein	1305471;	;kegg	C11013;	;formula	C6H6FN	111.11690
chebi:113295				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		QHTRHHVBBSPOHC-YYDVJCTNSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3OC)[C@H](C)CO	459.583	InChI=1S/C24H37N5O4/c1-18-13-28(19(2)16-30)24(31)10-7-11-29-21(12-25-26-29)17-33-23(18)15-27(3)14-20-8-5-6-9-22(20)32-4/h5-6,8-9,12,18-19,23,30H,7,10-11,13-17H2,1-4H3/t18-,19+,23-/m0/s1	C24H37N5O4		chebi:24995		lincs	LSM-24706;	;formula	C24H37N5O4
chebi:82689				2,3-diacyl-1-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol		388.30200	OC[C@H]1O[C@@H](OC[C@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](OS(O)(=O)=O)[C@H]1O	C11H16O13SR2		chebi:79337		pmid	8830034;	;formula	C11H16O13SR2
chebi:75646				1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-sn-glycerol)		GGSONEYZZWVXFY-QPQYMHNXSA-N	PG(18:0/20:4(5Z,8Z,11Z,14Z))	GPG(18:0/20:4)	(21R,27S)-24,27,28-trihydroxy-24-oxido-18-oxo-19,23,25-trioxa-24lambda(5)-phosphaoctacosan-21-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-glycerol)	1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoglycerol	C44H79O10P	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,41-42,45-46H,3-10,12,14-16,18,20-21,23,25-27,29,31-40H2,1-2H3,(H,49,50)/b13-11-,19-17-,24-22-,30-28-/t41-,42+/m0/s1	799.06580	PG(18:0/20:4)		chebi:64961		hmdb	HMDB10610;	;formula	C44H79O10P;	;lipid_maps_instance	LMGP04010039
chebi:70890				N-(2-hydroxyoctadecanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine		LPSAVWCDKGBKCC-JORKQJRBSA-N	InChI=1S/C40H81N2O7P/c1-7-8-9-10-11-12-13-14-15-16-19-23-26-29-32-39(44)40(45)41-37(35-49-50(46,47)48-34-33-42(4,5)6)38(43)31-28-25-22-20-17-18-21-24-27-30-36(2)3/h28,31,36-39,43-44H,7-27,29-30,32-35H2,1-6H3,(H-,41,45,46,47)/b31-28+/t37-,38+,39?/m0/s1	733.05410	C40H81N2O7P	CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C		chebi:70775		formula	C40H81N2O7P
chebi:79744				8-chloro-2,7-dibenzofurandiol		IRPYRTZTPXYMQI-UHFFFAOYSA-N	C12H7ClO3	3,8-Dihydroxy-2-chlorodibenzofuran	8-chlorodibenzo[b,d]furan-2,7-diol	234.63500	InChI=1S/C12H7ClO3/c13-9-4-8-7-3-6(14)1-2-11(7)16-12(8)5-10(9)15/h1-5,14-15H	Oc1ccc2oc3cc(O)c(Cl)cc3c2c1				kegg	C15242;	;formula	C12H7ClO3
chebi:133648				S-allylcysteine zwitterion		ZFAHNWWNDFHPOH-YFKPBYRVSA-N	S-allyl-L-cysteine zwitterion	C6H11NO2S	Cys(All) zwitterion	C=CCSC[C@@H](C([O-])=O)[NH3+]	161.223	(2R)-2-azaniumyl-3-[(prop-2-en-1-yl)sulfanyl]propanoate	S-2-propenyl-L-cysteine	InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1	L-deoxyalliin zwitterion		chebi:59869		formula	C6H11NO2S
chebi:83542				methiocarb-sulfoxide		InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)	241.30700	3,5-dimethyl-4-(methylsulfinyl)phenyl methylcarbamate	FNCMBMZOZQAWJA-UHFFFAOYSA-N	Mesurol sulfoxide	CNC(=O)Oc1cc(C)c(c(C)c1)S(C)=O	C11H15NO3S		chebi:23003		cas	2635-10-1;	;reaxys	2130137;	;formula	C11H15NO3S;	;pmid	23252625	8568832
chebi:36210				(S)-3-hydroxylauric acid		(S)-beta-OH dodecanoic acid	(3S)-3-hydroxydodecanoic acid	InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1	(S)-3-hydroxydodecanoic acid	(S)-beta-OH lauric acid	(S)-3-OH lauric acid	CCCCCCCCC[C@H](O)CC(O)=O	216.31716	C12H24O3	(S)-beta-hydroxylauric acid	(S)-3-OH dodecanoic acid	(S)-beta-hydroxydodecanoic acid	MUCMKTPAZLSKTL-NSHDSACASA-N		chebi:36206		beilstein	5802385;	;formula	C12H24O3;	;lipid_maps_instance	LMFA01050252
chebi:106768				N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide		InChI=1S/C28H43N3O6S2/c1-20-17-31(21(2)19-32)28(33)24-16-23(29(4)5)12-13-25(24)37-22(3)10-7-8-14-36-26(20)18-30(6)39(34,35)27-11-9-15-38-27/h9,11-13,15-16,20-22,26,32H,7-8,10,14,17-19H2,1-6H3/t20-,21+,22-,26-/m0/s1	581.791	ANVCKVJMNHXGBG-MSZDEVHKSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3	C28H43N3O6S2		chebi:24995		lincs	LSM-18123;	;formula	C28H43N3O6S2
chebi:41759				4-(\{5-[(trans-4-aminocyclohexyl)amino]-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-7-yl\}amino)-N,N-dimethylbenzenesulfonamide		4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAMIDE	4-({5-[(trans-4-aminocyclohexyl)amino]-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzenesulfonamide	471.62010	MDIWBYRNTPTYQI-CALCHBBNSA-N	[H]N([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]([H])(N([H])c2nc3c(c([H])nn3c(N([H])c3c([H])c([H])c(c([H])c3[H])S(=O)(=O)N(C([H])([H])[H])C([H])([H])[H])c2[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]	C23H33N7O2S	InChI=1S/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/t16-,17+		chebi:35358		pdbechem	CT9;	;formula	C23H33N7O2S
chebi:79818				5alpha-Androstane-2alpha-methyl-17beta-ol		C[C@H]1CC[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C1	290.48340	ZOCYLDVQMLRLSR-RGJFDMQWSA-N	InChI=1S/C20H34O/c1-13-4-5-14-6-7-15-16-8-9-18(21)19(16,2)11-10-17(15)20(14,3)12-13/h13-18,21H,4-12H2,1-3H3/t13-,14+,15-,16-,17-,18-,19-,20-/m0/s1	C20H34O				kegg	C15316;	;formula	C20H34O
chebi:112039				1-(2,5-difluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=N4	InChI=1S/C30H33F2N5O5/c1-18-15-37(29(39)24-7-5-6-12-33-24)19(2)17-42-26-11-9-21(14-22(26)28(38)36(3)16-27(18)41-4)34-30(40)35-25-13-20(31)8-10-23(25)32/h5-14,18-19,27H,15-17H2,1-4H3,(H2,34,35,40)/t18-,19+,27-/m1/s1	C30H33F2N5O5	581.611	BPZWTLHMBRUMNW-VXLXPWSCSA-N		chebi:24995		lincs	LSM-23452;	;formula	C30H33F2N5O5
chebi:117725				(3S,9S,10R)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C25H43N3O4	PQNWFIFCFFWMJI-MTXNFPGFSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C	449.628	InChI=1S/C25H43N3O4/c1-18-15-28(19(2)17-29)25(30)22-14-21(27(6)7)11-12-23(22)32-20(3)10-8-9-13-31-24(18)16-26(4)5/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19-,20+,24-/m1/s1		chebi:24995		lincs	LSM-29174;	;formula	C25H43N3O4
chebi:79454				17beta-Hydroxy-16alpha-methoxy-androst-4-en-3-one		FXHXXRKVHPBDMR-GRLHSABHSA-N	C20H30O3	CO[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O	318.45040	InChI=1S/C20H30O3/c1-19-8-6-13(21)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(23-3)18(20)22/h10,14-18,22H,4-9,11H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+/m1/s1				kegg	C14929;	;formula	C20H30O3
chebi:92775				4-[(1-methyl-5-tetrazolyl)thio]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine		CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)[N+](=O)[O-]	XKMWYIMATZNWHS-UHFFFAOYSA-N	C14H9N7O2S2	InChI=1S/C14H9N7O2S2/c1-20-14(17-18-19-20)25-13-11-10(6-24-12(11)15-7-16-13)8-2-4-9(5-3-8)21(22)23/h2-7H,1H3	371.400		chebi:35683		lincs	LSM-2976;	;formula	C14H9N7O2S2
chebi:39854				1-[(4S)-2,5-dioxoimidazolidin-4-yl]urea		1-[(4S)-2,5-dioxoimidazolidin-4-yl]urea	InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1	C4H6N4O3	[H]N([H])C(=O)N([H])[C@@]1([H])N([H])C(=O)N([H])C1=O	158.11560	1-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]UREA	POJWUDADGALRAB-SFOWXEAESA-N				pdbechem	3AL;	;formula	C4H6N4O3
chebi:132877				4-O-[(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate		4-O-[(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate	2-acetamido-4-O-(2-acetamido-2-deoxy-4-O-{[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}-beta-D-glucopyranosyl)-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-glucopyranose	O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)OP(OC[C@@H](CO)O)(O)=O)CO)CO)(O)=O)(O)=O)C/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)/C)/C)/C)/C)/C)/C	C74H125N2O22P3	InChI=1S/C74H125N2O22P3/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-91-100(87,88)98-101(89,90)97-74-68(76-63(14)81)69(83)71(65(48-78)94-74)95-73-67(75-62(13)80)70(84)72(66(49-79)93-73)96-99(85,86)92-50-64(82)47-77/h25,27,29,31,33,35,37,39,41,43,45,64-74,77-79,82-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,75,80)(H,76,81)(H,85,86)(H,87,88)(H,89,90)/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74-/m1/s1	1487.709	VALAJJHDWQFMQN-YLMGTMOPSA-N		chebi:26186		metacyc	CPD-5802;	;formula	C74H125N2O22P3
chebi:2669				amlodipine benzenesulfonate		amlodipinum	amlodipine	ZPBWCRDSRKPIDG-UHFFFAOYSA-N	567.05100	InChI=1S/C20H25ClN2O5.C6H6O3S/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;7-10(8,9)6-4-2-1-3-5-6/h5-8,17,23H,4,9-11,22H2,1-3H3;1-5H,(H,7,8,9)	C26H31ClN2O8S	Amlodipine besylate	amlodipino	OS(=O)(=O)c1ccccc1.CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC	3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate benzenesulfonate	C20H25ClN2O5.C6H6O3S	Amlodipine besilate				cas	111470-99-6;	;beilstein	8378713;	;kegg	D00615;	;formula	C20H25ClN2O5.C6H6O3S	C26H31ClN2O8S;	;drugbank	DB00381
chebi:89700				3-Iodothyronamine		InChI=1S/C14H14INO2/c15-13-9-10(7-8-16)1-6-14(13)18-12-4-2-11(17)3-5-12/h1-6,9,17H,7-8,16H2	355.171	C14H14INO2	OC1=CC=C(OC2=C(I)C=C(CCN)C=C2)C=C1	4-[4-(2-Aminoethyl)-2-iodphenoxy]phenol	4-(4-(2-amoethinyl)-2-iodophenoxy)phenol	4-[4-(2-aminoethyl)-2-iodophenoxy]phenol	XIINYOJWNGOUPF-UHFFFAOYSA-N		chebi:35618		hmdb	HMDB60524;	;pmid	21490071;	;formula	C14H14INO2
chebi:101688				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,5-dimethyl-4-isoxazolesulfonamide		C22H32N4O6S	LINNEEFEDHMFDS-YRVVQQKDSA-N	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C	480.580	InChI=1S/C22H32N4O6S/c1-13-10-23-14(2)12-31-19-8-7-17(9-18(19)22(27)26(5)11-20(13)30-6)25-33(28,29)21-15(3)24-32-16(21)4/h7-9,13-14,20,23,25H,10-12H2,1-6H3/t13-,14-,20-/m0/s1		chebi:24995		lincs	LSM-13051;	;formula	C22H32N4O6S
chebi:88259				(9Z,11E,13Z)-octadeca-9,11,13-trienoyl-containing glycerolipid		C(C/C=C\\C=C\\C=C/CCCC)CCCCCC(=O)*	C18H29OR	261.423	a (9Z,11E,13Z)-octadeca-9,11,13-trienoyl-containing glycerolipid		chebi:33308		formula	C18H29OR
chebi:77379				(17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid		470.77000	32:5(omega3)	C32H54O2	PQBCYTBVNFCCOI-JLNKQSITSA-N	32:5(17Z,20Z,23Z,26Z,29Z)	(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoic acid	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCC(O)=O	InChI=1S/C32H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-31H2,1H3,(H,33,34)/b4-3-,7-6-,10-9-,13-12-,16-15-	all-cis-dotriaconta-17,20,23,26,29-pentaenoic acid	32:5n3	17Z,20Z,23Z,26Z,29Z-dotriacontapentaenoic acid		chebi:25681	chebi:78920		formula	C32H54O2;	;lipid_maps_instance	LMFA01030834
chebi:99250				2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-phenylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide		InChI=1S/C27H33N3O6/c1-30-22-10-9-20(16-25(31)28-12-13-34-2)36-24(22)17-35-23-11-8-19(15-21(23)27(30)33)29-26(32)14-18-6-4-3-5-7-18/h3-8,11,15,20,22,24H,9-10,12-14,16-17H2,1-2H3,(H,28,31)(H,29,32)/t20-,22+,24-/m1/s1	C27H33N3O6	CUJGJHGFROPBKV-JCTONOIOSA-N	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CC=C4)CC(=O)NCCOC	495.568		chebi:22160		lincs	LSM-10629;	;formula	C27H33N3O6
chebi:3093				bifenthrin		InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1	C23H22ClF3O2	(2-methyl-[1,1'-biphenyl]-3-yl)methyl rel-(1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate	422.86749	Biphenthrin	Bifenthrin	Cc1c(COC(=O)[C@@H]2[C@H](\\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1	OMFRMAHOUUJSGP-IRHGGOMRSA-N		chebi:50351		cas	82657-04-3;	;beilstein	8512305;	;kegg	C10980;	;pmid	21370390	21819079	21718662	21503692	21394881	21520766	21770011	21563678	20563640	21735922	21635642	19950221	21360666	21104824	21246035;	;formula	C23H22ClF3O2
chebi:123405				1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)thiourea		NESZUUSZWXHIBH-UHFFFAOYSA-N	COC1=C(C=C(C=C1)NC(=S)NC23CC4CC(C2)CC(C4)C3)OC	346.489	C19H26N2O2S	InChI=1S/C19H26N2O2S/c1-22-16-4-3-15(8-17(16)23-2)20-18(24)21-19-9-12-5-13(10-19)7-14(6-12)11-19/h3-4,8,12-14H,5-7,9-11H2,1-2H3,(H2,20,21,24)				lincs	LSM-34847;	;formula	C19H26N2O2S
chebi:18295		chebi:817	chebi:14401	chebi:24596	chebi:43187		histamine		1H-Imidazole-4-ethanamine	2-(4-Imidazolyl)ethylamine	Histamine	HISTAMINE	2-(1H-imidazol-4-yl)ethanamine	C5H9N3	NTYJJOPFIAHURM-UHFFFAOYSA-N	NCCc1c[nH]cn1	111.14518	InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)				wikipedia	Histamine;	;pdbechem	HSM;	;kegg	C00388	D08040;	;formula	C5H9N3;	;beilstein	2012;	;metacyc	HISTAMINE;	;knapsack	C00001414;	;pmid	22770225	19843401	16399866	24101735	19547708;	;cas	51-45-6;	;hmdb	HMDB00870;	;gmelin	2968;	;reaxys	2012
chebi:128280				N-(2-aminophenyl)-4-[[[(2S,3R)-10-[[anilino(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		InChI=1S/C37H42N6O5/c1-24-20-43(25(2)23-44)36(46)29-12-9-15-32(41-37(47)39-28-10-5-4-6-11-28)34(29)48-33(24)22-42(3)21-26-16-18-27(19-17-26)35(45)40-31-14-8-7-13-30(31)38/h4-19,24-25,33,44H,20-23,38H2,1-3H3,(H,40,45)(H2,39,41,47)/t24-,25-,33-/m1/s1	C37H42N6O5	XHCFGJIATIGRMD-WTBTXGFSSA-N	650.768	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO		chebi:22702		lincs	LSM-39835;	;formula	C37H42N6O5
chebi:121558				3-(diethylamino)-6-[(2,2-diphenylhydrazinyl)methylidene]-1-cyclohexa-2,4-dienone		SLVNEHLFAGTFDB-UHFFFAOYSA-N	CCN(CC)C1=CC(=O)C(=CNN(C2=CC=CC=C2)C3=CC=CC=C3)C=C1	359.465	C23H25N3O	InChI=1S/C23H25N3O/c1-3-25(4-2)22-16-15-19(23(27)17-22)18-24-26(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-18,24H,3-4H2,1-2H3				lincs	LSM-33001;	;formula	C23H25N3O
chebi:87669				magenta II free base		Carbol-fuchsin free base	C21H21N3	315.412	InChI=1S/C21H21N3/c1-13-11-16(5-9-19(13)23)21(15-3-7-18(22)8-4-15)17-6-10-20(24)14(2)12-17/h3-12,22H,23-24H2,1-2H3	4,4'-[(4-iminocyclohexa-2,5-dien-1-ylidene)methylene]bis(2-methylaniline)	IMOKRVRFBCWWGH-UHFFFAOYSA-N	C=1C(=CC(=C(C1)N)C)C(=C2C=CC(=N)C=C2)C=3C=C(C(=CC3)N)C		chebi:24783		cas	682730-74-1;	;reaxys	18366210;	;formula	C21H21N3
chebi:33988				caesium hydroxide		HUCVOHYBFXVBRW-UHFFFAOYSA-M	CsOH	caesium hydroxide	149.91279	CsHO	InChI=1S/Cs.H2O/h;1H2/q+1;/p-1	cesium hydroxide	cesium hydrate	[OH-].[Cs+]				cas	21351-79-1;	;gmelin	100572;	;formula	CsHO
chebi:72834				1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol(1-)		PI(16:0/20:4(5Z,8Z,11Z,14Z))	2-arachidonoyl-1-hexadecanoyl-sn-glycero-3-phospho-D-myo-inositol(1-)	KIQYUSYSJTUGFZ-LSLODQAYSA-M	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol(1-)	C45H78O13P	858.069	InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37,40-45,48-52H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H,53,54)/p-1/b13-11-,18-17-,22-20-,28-26-/t37-,40-,41-,42+,43-,44-,45-/m1/s1	[C@@H](OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(COC(=O)CCCCCCCCCCCCCCC)COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)[O-]	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol	GPI(16:0/20:4)	1-hexadecanoyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-)	(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)	1-palmitoyl-2-arachidonoyl-GPI		chebi:75194	chebi:64875		formula	C45H78O13P
chebi:62838				1-oleoyl-sn-glycerol 2,3-cyclic phosphate		1-oleyl-sn-glycerol 2,3-cyclic phosphate	1-oleoyl-cyclic phosphatidic acid	C21H39O6P	InChI=1S/C21H39O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)25-18-20-19-26-28(23,24)27-20/h9-10,20H,2-8,11-19H2,1H3,(H,23,24)/b10-9-/t20-/m1/s1	ZUUIRLHAEZAVCP-GDCKJWNLSA-N	418.50450	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H]1COP(O)(=O)O1	1-(9Z-octadecenoyl)-sn-glycero-2,3-cyclic phosphate	cLPA(18:1)	CPA(18:1(9Z))	[(4R)-2-hydroxy-2-oxido-1,3,2-dioxaphospholan-4-yl]methyl (9Z)-octadec-9-enoate	1-O-oleoyl-sn-glycerol 2,3-cyclic phosphate	1-O-oleyl-sn-glycerol 2,3-cyclic phosphate		chebi:62839		pmid	21392506;	;formula	C21H39O6P;	;lipid_maps_instance	LMGP00000056
chebi:123845				4,4,4-trifluoro-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C32H45F3N4O5/c1-22-18-39(23(2)21-40)31(42)27-17-26(37-30(41)10-13-32(33,34)35)8-9-28(27)44-24(3)7-5-6-16-43-29(22)20-38(4)19-25-11-14-36-15-12-25/h8-9,11-12,14-15,17,22-24,29,40H,5-7,10,13,16,18-21H2,1-4H3,(H,37,41)/t22-,23-,24-,29+/m1/s1	622.720	C32H45F3N4O5	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	CWMFJYTZROJEEY-XTGAJNFRSA-N		chebi:24995		lincs	LSM-35287;	;formula	C32H45F3N4O5
chebi:120705				LSM-32147		YECJAGMZPXEPPD-UHFFFAOYSA-N	252.315	InChI=1S/C15H16N4/c1-9-7-10(2)19-15(16-9)12-8-11-5-3-4-6-13(11)17-14(12)18-19/h7-8H,3-6H2,1-2H3	CC1=CC(=NC2=C3C=C4CCCCC4=NC3=NN12)C	C15H16N4				lincs	LSM-32147;	;formula	C15H16N4
chebi:81819				simeconazole		C14H20FN3OSi	293.41200	(+-)-simeconazole	(RS)-simeconazole	rac-2-(4-fluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-3-(trimethylsilyl)propan-2-ol	alpha-(4-fluorophenyl)-alpha-[(trimethylsilyl)methyl]-1H-1,2,4-triazole-1-ethanol	racemic simeconazole	rac-simeconazole				cas	149508-90-7;	;pesticides	simeconazole;	;kegg	C18544;	;reaxys	8914833;	;formula	C14H20FN3OSi
chebi:111916				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		ICXHXZJPFKZHMO-QMTMVMCOSA-N	InChI=1S/C21H32F3N3O5S/c1-14-11-27(9-8-21(22,23)24)15(2)13-32-18-10-16(25-33(5,29)30)6-7-17(18)20(28)26(3)12-19(14)31-4/h6-7,10,14-15,19,25H,8-9,11-13H2,1-5H3/t14-,15+,19+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	C21H32F3N3O5S	495.558		chebi:24995		lincs	LSM-23329;	;formula	C21H32F3N3O5S
chebi:115776				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=N3)C)OC)C	HPGQIGUDQFUDBC-IEGUWTFLSA-N	InChI=1S/C26H34N4O5/c1-6-24(31)28-19-10-11-20-22(13-19)35-16-18(3)30(26(33)21-9-7-8-12-27-21)14-17(2)23(34-5)15-29(4)25(20)32/h7-13,17-18,23H,6,14-16H2,1-5H3,(H,28,31)/t17-,18+,23-/m1/s1	482.573	C26H34N4O5		chebi:24995		lincs	LSM-27233;	;formula	C26H34N4O5
chebi:22472				ametryn		227.33098	Ametrex	2-ethylamino-4-isopropylamino-6-methylmercapto-s-triazine	N-ethyl-N'-(1-methylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine	CCNc1nc(NC(C)C)nc(SC)n1	N-ethyl-6-(methylsulfanyl)-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine	Evik	RQVYBGPQFYCBGX-UHFFFAOYSA-N	2-(methylthio)-4-(ethylamino)-6-(isopropylamino)-s-triazine	2-methylthio-4-ethylamino-6-isopropylamino-s-triazine	N-ethyl-N'-isopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine	ametryne	C9H17N5S	ametryn	InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)	N-ethyl-N'-(1-methylethyl)-6-(methylthio)-2,4-diaminetriazine	Gesapax				um-bbd_compid	c0260;	;pdbechem	RYN;	;kegg	C18700;	;formula	C9H17N5S;	;cas	834-12-8;	;beilstein	613099;	;reaxys	613099;	;pmid	23566464	24579518	21626650	24413480	24757962
chebi:105057				[4-(2-methoxyphenyl)-1-piperazinyl]-[4-[(phenylthio)methyl]phenyl]methanone		418.553	VRXBYMJLBWZPCK-UHFFFAOYSA-N	COC1=CC=CC=C1N2CCN(CC2)C(=O)C3=CC=C(C=C3)CSC4=CC=CC=C4	InChI=1S/C25H26N2O2S/c1-29-24-10-6-5-9-23(24)26-15-17-27(18-16-26)25(28)21-13-11-20(12-14-21)19-30-22-7-3-2-4-8-22/h2-14H,15-19H2,1H3	C25H26N2O2S				lincs	LSM-16420;	;formula	C25H26N2O2S
chebi:57642				glycerone phosphate(2-)		dihydroxyacetone phosphate dianion	glycerone phosphate dianion	3-hydroxy-2-oxopropyl phosphate	OCC(=O)COP([O-])([O-])=O	InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)/p-2	glycerone phosphate	C3H5O6P	168.04200	GNGACRATGGDKBX-UHFFFAOYSA-L				beilstein	4428349;	;metacyc	DIHYDROXY-ACETONE-PHOSPHATE;	;formula	C3H5O6P
chebi:92801				2-[[4-(2-thiophen-2-yl-4-quinazolinyl)-1-piperazinyl]sulfonyl]benzonitrile		C23H19N5O2S2	461.562	C1CN(CCN1C2=NC(=NC3=CC=CC=C32)C4=CC=CS4)S(=O)(=O)C5=CC=CC=C5C#N	OCJLBMKFYCWBAV-UHFFFAOYSA-N	InChI=1S/C23H19N5O2S2/c24-16-17-6-1-4-10-21(17)32(29,30)28-13-11-27(12-14-28)23-18-7-2-3-8-19(18)25-22(26-23)20-9-5-15-31-20/h1-10,15H,11-14H2				lincs	LSM-3008;	;formula	C23H19N5O2S2
chebi:112582				N-(2-aminophenyl)-4-[[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl-methylamino]methyl]benzamide		DAHNEQAICFEUKA-DQCZWYHMSA-N	InChI=1S/C30H41N7O4/c1-21-16-36(22(2)19-38)29(39)9-6-14-37-25(15-32-34-37)20-41-28(21)18-35(3)17-23-10-12-24(13-11-23)30(40)33-27-8-5-4-7-26(27)31/h4-5,7-8,10-13,15,21-22,28,38H,6,9,14,16-20,31H2,1-3H3,(H,33,40)/t21-,22-,28-/m1/s1	C30H41N7O4	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@H](C)CO	563.692		chebi:22702		lincs	LSM-23992;	;formula	C30H41N7O4
chebi:9294				Stypandrol		Stypandrol	C26H22O6	InChI=1S/C26H22O6/c1-11-9-15-5-7-17(23(29)21(15)25(31)19(11)13(3)27)18-8-6-16-10-12(2)20(14(4)28)26(32)22(16)24(18)30/h5-10,29-32H,1-4H3	GCLHKQZTLUKUTE-UHFFFAOYSA-N	430.450	CC(=O)c1c(C)cc2ccc(-c3ccc4cc(C)c(C(C)=O)c(O)c4c3O)c(O)c2c1O				cas	99305-33-6;	;kegg	C09971;	;knapsack	C00003018;	;formula	C26H22O6
chebi:103515				1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C32H49N5O5	YBLKRDGTGIUFGT-ZXPXOXBPSA-N	583.763	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	InChI=1S/C32H49N5O5/c1-22(2)34-32(40)35-27-10-11-29-28(17-27)31(39)37(24(4)21-38)18-23(3)30(41-16-8-7-9-25(5)42-29)20-36(6)19-26-12-14-33-15-13-26/h10-15,17,22-25,30,38H,7-9,16,18-21H2,1-6H3,(H2,34,35,40)/t23-,24+,25-,30+/m1/s1		chebi:24995		lincs	LSM-14859;	;formula	C32H49N5O5
chebi:29315				phosphoryl		oxidophosphorus(.)	OP	phosphoryl	O=[P]	46.97316	oxophosphanyl	phosphorus monoxide	InChI=1S/OP/c1-2	PO(.)	LFGREXWGYUGZLY-UHFFFAOYSA-N				cas	14452-66-5;	;gmelin	416;	;formula	OP
chebi:27639		chebi:21124	chebi:4731	chebi:10948		(E)-2-benzylidenesuccinyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-2-(carboxymethyl)-3-phenylprop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	E-Phenylitaconyl-CoA	CIZCKPNGZPENDV-RUCZCKOISA-N	(E)-2-Benzylidenesuccinyl-CoA	(trans)-2-benzylidenesuccinyl-coenzyme A	C32H44N7O19P3S	(E)-2-benzylidenesuccinyl-coenzyme A	955.71482	InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-12+/t20-,24-,25-,26+,30-/m1/s1	(trans)-2-benzylidenesuccinyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(\\CC(O)=O)=C\\c1ccccc1		chebi:17984		um-bbd_compid	c0342;	;kegg	C09818;	;formula	C32H44N7O19P3S
chebi:106778				1-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		558.686	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C	InChI=1S/C30H43FN4O5/c1-20-17-35(21(2)19-36)29(37)26-16-25(33-30(38)32-24-11-9-23(31)10-12-24)13-14-27(26)40-22(3)8-6-7-15-39-28(20)18-34(4)5/h9-14,16,20-22,28,36H,6-8,15,17-19H2,1-5H3,(H2,32,33,38)/t20-,21-,22+,28-/m0/s1	DYIGNVBEUCFAEB-WENLUUPESA-N	C30H43FN4O5		chebi:24995		lincs	LSM-18133;	;formula	C30H43FN4O5
chebi:102338				2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-(2-pyridin-4-ylethyl)acetamide		GUCCOCGWZUYAMY-UFYCRDLUSA-N	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)CC3=CC=CC=N3	InChI=1S/C22H28N4O4/c27-15-20-19(26-22(29)13-17-3-1-2-9-24-17)5-4-18(30-20)14-21(28)25-12-8-16-6-10-23-11-7-16/h1-3,6-7,9-11,18-20,27H,4-5,8,12-15H2,(H,25,28)(H,26,29)/t18-,19-,20-/m0/s1	412.483	C22H28N4O4				lincs	LSM-13690;	;formula	C22H28N4O4
chebi:35896		chebi:53433	chebi:34961	chebi:32642		S-(2-hydroxyethyl)glutathione		351.37716	S-(2-Hydroxyethyl)gsh	L-gamma-glutamyl-S-(2-hydroxyethyl)-L-cysteinylglycine	N[C@@H](CCC(=O)N[C@@H](CSCCO)C(=O)NCC(O)=O)C(O)=O	S-(2-Hydroxyethyl)glutathione	UUZCUSQQEJSIHR-YUMQZZPRSA-N	InChI=1S/C12H21N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h7-8,16H,1-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1	C12H21N3O7S				cas	28747-20-8;	;kegg	C14875;	;formula	C12H21N3O7S	351.37716
chebi:132938				ethylmalonate		ethylmalonate anion	ethylmalonic acid anion		chebi:35693		formula	
chebi:83406				MS-417		InChI=1S/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/m0/s1	414.90800	methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate	MS417	GGRCIHACOIMRKY-HNNXBMFYSA-N	C20H19ClN4O2S	COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1		chebi:25248		pdbechem	0S6;	;pmid	22645123;	;formula	C20H19ClN4O2S;	;reaxys	11632269
chebi:41550		chebi:41543	chebi:24073		fluoroform		TRIFLUOROMETHANE	carbon trifluoride	Freon F-23	70.01385	methyl trifluoride	fluoroform	XPDWGBQVDMORPB-UHFFFAOYSA-N	InChI=1S/CHF3/c2-1(3)4/h1H	[H]C(F)(F)F	Freon 23	CHF3				um-bbd_compid	c0802;	;pdbechem	CFT;	;formula	CHF3	70.01385;	;gmelin	1543;	;cas	75-46-7;	;beilstein	1731035
chebi:86051				O-octanoyl-D-carnitine		CXTATJFJDMJMIY-ZDUSSCGKSA-N	(3S)-3-(octanoyloxy)-4-(trimethylazaniumyl)butanoate	InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m0/s1	C15H29NO4	287.39510	CCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C		chebi:73039	chebi:86043		formula	C15H29NO4
chebi:89557				PC(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z))		Phosphatidylcholine(18:3n6/18:3n6)	C44H76NO8P	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(36:6)	Phosphatidylcholine(18:3/18:3)	GPCho(18:3w6/18:3w6)	Lecithin	PC(18:3/18:3)	778.052	1,2-Dig-linolenoyl-rac-glycero-3-phosphocholine	PC(18:3n6/18:3n6)	Phosphatidylcholine(18:3w6/18:3w6)	YNQXQNOLOMVDLG-HJYHAXFASA-N	GPCho(36:6)	PC(36:6)	GPCho(18:3n6/18:3n6)	PC aa C36:6	(2-{[(2R)-2,3-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,42H,6-13,18-19,24-25,30-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-/t42-/m1/s1	GPCho(18:3/18:3)	PC(18:3w6/18:3w6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08172;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H76NO8P;	;pmid	24023812
chebi:77317				SR12813		YQLJDECYQDRSBI-UHFFFAOYSA-N	tetraethyl [2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethene-1,1-diyl]bis(phosphonate)	SR-12813	CCOP(=O)(OCC)C(=Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)P(=O)(OCC)OCC	GW 485801	504.53360	InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3	C24H42O7P2				lincs	LSM-37165;	;kegg	C15628;	;pdbechem	SRL;	;formula	C24H42O7P2;	;cas	126411-39-0;	;drugbank	DB04466;	;pmid	8662919	9298680	15247248	24486481	9193879;	;reaxys	11245228
chebi:93989				9-bromo-6-[(3,4-dimethoxyphenyl)methyl]indolo[3,2-b]quinoxaline		448.312	RXUVZFSJYNXRLY-UHFFFAOYSA-N	InChI=1S/C23H18BrN3O2/c1-28-20-10-7-14(11-21(20)29-2)13-27-19-9-8-15(24)12-16(19)22-23(27)26-18-6-4-3-5-17(18)25-22/h3-12H,13H2,1-2H3	C23H18BrN3O2	COC1=C(C=C(C=C1)CN2C3=C(C=C(C=C3)Br)C4=NC5=CC=CC=C5N=C42)OC				lincs	LSM-4574;	;formula	C23H18BrN3O2
chebi:129143				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		VXKDMLCNRLNBMM-OREGWCPLSA-N	539.667	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	InChI=1S/C29H41N5O5/c1-21-17-34(22(2)20-35)29(37)25-16-24(31-28(36)8-11-33-12-14-38-15-13-33)4-5-26(25)39-27(21)19-32(3)18-23-6-9-30-10-7-23/h4-7,9-10,16,21-22,27,35H,8,11-15,17-20H2,1-3H3,(H,31,36)/t21-,22+,27+/m0/s1	C29H41N5O5				lincs	LSM-40694;	;formula	C29H41N5O5
chebi:117264				N-[5-[2-(3-methoxyanilino)-4-thiazolyl]-4-methyl-2-thiazolyl]-3-methylbutanamide		InChI=1S/C19H22N4O2S2/c1-11(2)8-16(24)23-19-20-12(3)17(27-19)15-10-26-18(22-15)21-13-6-5-7-14(9-13)25-4/h5-7,9-11H,8H2,1-4H3,(H,21,22)(H,20,23,24)	CC1=C(SC(=N1)NC(=O)CC(C)C)C2=CSC(=N2)NC3=CC(=CC=C3)OC	402.536	HPRDWUINIZYOTM-UHFFFAOYSA-N	C19H22N4O2S2		chebi:51683		lincs	LSM-28713;	;formula	C19H22N4O2S2
chebi:3627				Chlorohyssopifolin A		C[C@@](O)(CCl)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H](O)[C@](O)(CCl)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	C19H24Cl2O7	435.296	NUVAJKJDTZTFLK-KPSOQAITSA-N	InChI=1S/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3/t10-,11-,12+,13+,14-,15-,18+,19+/m0/s1	Chlorohyssopifolin A		chebi:37667		cas	37006-36-3;	;kegg	C09359;	;knapsack	C00003230;	;formula	C19H24Cl2O7
chebi:67643				(-)-(7''S,8''S)-4'',5,7-trihydroxy-3',3'',5'-trimethoxy-4',8''-oxyflavonolignan-7'',9''-diol		WXNJNHFYIWEHIL-AHWVRZQESA-N	526.48870	COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)-c1cc(=O)c2c(O)cc(O)cc2o1	C27H26O11	InChI=1S/C27H26O11/c1-34-20-6-13(4-5-16(20)30)26(33)24(12-28)38-27-22(35-2)7-14(8-23(27)36-3)19-11-18(32)25-17(31)9-15(29)10-21(25)37-19/h4-11,24,26,28-31,33H,12H2,1-3H3/t24-,26-/m0/s1	2-(4-{[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-4-one	tricin 4'-O-(threo-beta-guaiacylglyceryl) ether		chebi:15734	chebi:35681	chebi:51681		pmid	21469695;	;formula	C27H26O11;	;reaxys	21559783
chebi:385425		chebi:42679		[N-(4-cyanophenyl)-N'-(diphenylmethyl)guanidine]acetic acid		384.43050	N-(p-Cyanophenyl)-N'-(diphenylmethyl)-N''-(carboxymethyl)guanidine	CP-Dpm-GA	N-(4-Cyanophenyl)-N'-(diphenylmethyl)guanidineacetic acid	C23H20N4O2	N-{[(4-cyanophenyl)amino][(diphenylmethyl)amino]methylene}glycine	InChI=1S/C23H20N4O2/c24-15-17-11-13-20(14-12-17)26-23(25-16-21(28)29)27-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,22H,16H2,(H,28,29)(H2,25,26,27)	OC(=O)C\\N=C(\\NC(c1ccccc1)c1ccccc1)Nc1ccc(cc1)C#N	KGHMYJFHUHFOGL-UHFFFAOYSA-N	2-[[(benzhydrylamino)-[(4-cyanophenyl)amino]methylidene]amino]ethanoic acid	NC-174				cas	138460-25-0;	;pdb	1ETZ	2CGR;	;pmid	7893280	10993728;	;formula	384.43050	C23H20N4O2;	;drugbank	DB07816
chebi:121551				2-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-6-phenyl-1H-pyrimidin-4-one		UQCKMDXOGINTAC-UHFFFAOYSA-N	CN(C)C1=CC=C(C=C1)C=NNC2=NC(=O)C=C(N2)C3=CC=CC=C3	333.388	InChI=1S/C19H19N5O/c1-24(2)16-10-8-14(9-11-16)13-20-23-19-21-17(12-18(25)22-19)15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,21,22,23,25)	C19H19N5O				lincs	LSM-32994;	;formula	C19H19N5O
chebi:101118				LSM-12487		KJLVFPZXKUGLPF-WSTZPKSXSA-N	355.432	InChI=1S/C20H25N3O3/c1-2-3-15-4-6-16(7-5-15)20-17(12-21)23(18(20)14-24)19(25)13-22-8-10-26-11-9-22/h2-7,17-18,20,24H,8-11,13-14H2,1H3/t17-,18+,20-/m1/s1	C20H25N3O3	CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2C#N)C(=O)CN3CCOCC3)CO				lincs	LSM-12487;	;formula	C20H25N3O3
chebi:94634				N-[[4-(2-cyanophenyl)-1-piperazinyl]methyl]-3-methylbenzamide		334.416	C20H22N4O	InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)	DNULYRGWTFLJQL-UHFFFAOYSA-N	CC1=CC=CC(=C1)C(=O)NCN2CCN(CC2)C3=CC=CC=C3C#N				lincs	LSM-5586;	;formula	C20H22N4O
chebi:35867				pentamethyl-lambda(5)-arsane		C5H15As	150.09420	BDSAOAAHSNXHIA-UHFFFAOYSA-N	InChI=1S/C5H15As/c1-6(2,3,4)5/h1-5H3	C[As](C)(C)(C)C	pentamethyl-lambda(5)-arsane				beilstein	2408247;	;formula	C5H15As
chebi:92740				2-[(4-methoxyphenyl)methylidene]propanedinitrile		C11H8N2O	UOHFCPXBKJPCAD-UHFFFAOYSA-N	COC1=CC=C(C=C1)C=C(C#N)C#N	InChI=1S/C11H8N2O/c1-14-11-4-2-9(3-5-11)6-10(7-12)8-13/h2-6H,1H3	184.194		chebi:51683		lincs	LSM-2933;	;formula	C11H8N2O
chebi:60436				Man-beta1-2-Ins-1-P-Cer(t20:0/2,3-OH-26:0)		C58H114NO19P	mannosylinositol phosphorylceramide D (C26)	(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate	1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyicosyl hydrogen phosphate]	InChI=1S/C58H114NO19P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(62)47(64)57(72)59-42(46(63)43(61)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)41-75-79(73,74)78-56-53(70)51(68)50(67)52(69)55(56)77-58-54(71)49(66)48(65)45(40-60)76-58/h42-56,58,60-71H,3-41H2,1-2H3,(H,59,72)(H,73,74)/t42-,43?,44?,45+,46-,47?,48+,49-,50+,51+,52-,53+,54-,55+,56+,58?/m0/s1	MIPC-D (C26)	MIPC-4 (C26)	CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC	LTLMLQAMXQHDFU-IURXHDTFSA-N	mannosylinositol phosphorylceramide D (20:0/26:0)	1160.49480		chebi:65000		pmid	18296751	9368039;	;formula	C58H114NO19P
chebi:73202				ceramide phosphoethanolamine zwitterion		C6H13N2O6PR2	N-acylceramide phosphoethanolamine zwitterion	N-(acyl)-sphingoid 1-phosphoethanolamine	[NH3+]CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]				formula	C6H13N2O6PR2
chebi:117610				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylmethanesulfonamide		ORDOAKKGIRZCMJ-FDGPYGQJSA-N	513.692	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C	InChI=1S/C25H43N3O6S/c1-18-15-28(19(2)17-29)25(30)22-14-21(26(4)5)11-12-23(22)34-20(3)10-8-9-13-33-24(18)16-27(6)35(7,31)32/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19-,20+,24+/m1/s1	C25H43N3O6S		chebi:24995		lincs	LSM-29059;	;formula	C25H43N3O6S
chebi:96985				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C29H39N5O3/c1-22-16-34(23(2)20-35)29(36)10-7-15-33-18-27(30-31-33)21-37-28(22)19-32(3)17-24-11-13-26(14-12-24)25-8-5-4-6-9-25/h4-6,8-9,11-14,18,22-23,28,35H,7,10,15-17,19-21H2,1-3H3/t22-,23-,28-/m0/s1	PZMMCWSZGDQDET-LXWOLXCRSA-N	505.653	C29H39N5O3	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8364;	;formula	C29H39N5O3
chebi:89936				PC(P-18:1(11Z)/18:1(9Z))		GPCho(18:1w7/18:1w9)	PC aa C36:2	GPCho(18:1/18:1)	C44H84NO7P	InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,21,23,36,39,43H,6-15,17,19-20,22,24-35,37-38,40-42H2,1-5H3/b18-16-,23-21-,39-36-/t43-/m1/s1	AUUCOMCTAAUNNA-ASBBCAPCSA-N	770.116	C([C@](CO/C=C\\CCCCCCCC/C=C\\CCCCCC)([H])OC(CCCCCCC/C=C\\CCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C	Lecithin	GPCho(18:1n7/18:1n9)	Phosphatidylcholine(18:1w7/18:1w9)	PC(36:2)	PC(18:1n7/18:1n9)	1-(1-Enyl-vaccenoyl)-2-oleoyl-sn-glycero-3-phosphocholine	PC(18:1/18:1)	PC(18:1w7/18:1w9)	Phosphatidylcholine(36:2)	Phosphatidylcholine(18:1n7/18:1n9)	GPCho(36:2)	Phosphatidylcholine(18:1/18:1)	trimethyl(2-{[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato]oxy}ethyl)azanium		chebi:36313		hmdb	HMDB11276;	;pmid	24023812;	;formula	C44H84NO7P
chebi:99064				2-[(2R,4aS,12aR)-8-[(2-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		C23H25ClN2O7S	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4Cl)CC(=O)OC	InChI=1S/C23H25ClN2O7S/c1-26-18-9-8-15(12-22(27)31-2)33-20(18)13-32-19-10-7-14(11-16(19)23(26)28)25-34(29,30)21-6-4-3-5-17(21)24/h3-7,10-11,15,18,20,25H,8-9,12-13H2,1-2H3/t15-,18+,20+/m1/s1	508.974	QTFAPORQFWHYLC-BPAFIMBUSA-N		chebi:35358		lincs	LSM-10443;	;formula	C23H25ClN2O7S
chebi:4310				Dalpanin		CC(C)(O)C1Cc2cc(C3COc4c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)cc(O)c4C3=O)c(O)cc2O1	534.510	Dalpanin	InChI=1S/C26H30O12/c1-26(2,35)17-4-9-3-10(12(28)6-15(9)37-17)11-8-36-24-18(20(11)31)13(29)5-14(30)19(24)25-23(34)22(33)21(32)16(7-27)38-25/h3,5-6,11,16-17,21-23,25,27-30,32-35H,4,7-8H2,1-2H3/t11?,16-,17?,21-,22+,23-,25+/m1/s1	FBAPMDCZDDOJRF-VEWMLLAHSA-N	C26H30O12				cas	37376-13-9;	;kegg	C10416;	;knapsack	C00006180;	;formula	C26H30O12
chebi:71094				N-(2-hydroxyoctadecanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		1-O-beta-D-glucosyl-4-hydroxy-N-(2-hydroxyoctadecanoyl)-15-methylhexadecasphinganine	InChI=1S/C41H81NO10/c1-4-5-6-7-8-9-10-11-12-13-14-19-22-25-28-34(45)40(50)42-32(30-51-41-39(49)38(48)37(47)35(29-43)52-41)36(46)33(44)27-24-21-18-16-15-17-20-23-26-31(2)3/h31-39,41,43-49H,4-30H2,1-3H3,(H,42,50)/t32-,33+,34?,35+,36-,37+,38-,39+,41+/m0/s1	UICRDZNPNKWHMQ-YQLQIPRFSA-N	CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	748.08250	C41H81NO10		chebi:70814		formula	C41H81NO10
chebi:114995				N-[2-[(2-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methylhydrazo]-2-oxoethyl]-3-(4-methoxyphenyl)-2-propenamide		SWOOACBSYNSSNU-UHFFFAOYSA-N	369.372	COC1=CC=C(C=C1)C=CC(=O)NCC(=O)NNC=C2C=CC(=O)C=C2O	InChI=1S/C19H19N3O5/c1-27-16-7-2-13(3-8-16)4-9-18(25)20-12-19(26)22-21-11-14-5-6-15(23)10-17(14)24/h2-11,21,24H,12H2,1H3,(H,20,25)(H,22,26)	C19H19N3O5		chebi:51569		lincs	LSM-26457;	;formula	C19H19N3O5
chebi:69250				2-(2,4-dihydroxyphenyl)-5-(E)-propenylbenzofuran		SDWZWUUOXFFJSA-NSCUHMNNSA-N	C17H14O3	4-{5-[(1E)-prop-1-en-1-yl]-1-benzofuran-2-yl}benzene-1,3-diol	C\\C=C\\c1ccc2oc(cc2c1)-c1ccc(O)cc1O	InChI=1S/C17H14O3/c1-2-3-11-4-7-16-12(8-11)9-17(20-16)14-6-5-13(18)10-15(14)19/h2-10,18-19H,1H3/b3-2+	266.29130				reaxys	4192454;	;formula	C17H14O3;	;pmid	21800856
chebi:30898				naphthalene-2,7-disulfonic acid		naphthalene-2,7-disulphonic acid	naphthalene-2,7-disulfonic acid	Ebert-Merz alpha-acid	InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16)	OS(=O)(=O)c1ccc2ccc(cc2c1)S(O)(=O)=O	VILFVXYKHXVYAB-UHFFFAOYSA-N	C10H8O6S2	288.29892	2,7-naphthalenedisulfonic acid		chebi:36336		beilstein	2221087;	;cas	92-41-1;	;reaxys	2221087;	;formula	C10H8O6S2
chebi:87520				alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-D-GalpNAc		KZJRWMGKSMFHCV-ZMTYAFPBSA-N	C28H48N2O21	alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose	alpha-D-Gal-(1->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-D-GalNAc	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1NC(C)=O	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-D-galactosamine	748.68150	InChI=1S/C28H48N2O21/c1-7(35)29-13-22(16(38)10(4-32)45-25(13)44)49-26-14(30-8(2)36)23(17(39)11(5-33)46-26)50-28-21(43)24(18(40)12(6-34)48-28)51-27-20(42)19(41)15(37)9(3-31)47-27/h9-28,31-34,37-44H,3-6H2,1-2H3,(H,29,35)(H,30,36)/t9-,10-,11-,12-,13-,14-,15+,16+,17-,18+,19+,20-,21-,22-,23-,24+,25?,26+,27-,28+/m1/s1	Gala1-3Galb1-3GlcNAcb1-3GalNAc				pmid	25568069;	;formula	C28H48N2O21
chebi:115774				N-[(5R,6S,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C27H34FN3O5	InChI=1S/C27H34FN3O5/c1-6-25(32)29-19-11-12-21-23(13-19)36-16-18(3)31(27(34)20-9-7-8-10-22(20)28)14-17(2)24(35-5)15-30(4)26(21)33/h7-13,17-18,24H,6,14-16H2,1-5H3,(H,29,32)/t17-,18+,24-/m0/s1	KOWUZEVVBMMFIA-RHGYRFJNSA-N	499.575	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C		chebi:24995		lincs	LSM-27231;	;formula	C27H34FN3O5
chebi:69420				Polysiphenol		InChI=1S/C14H10Br2O4/c15-11-9-5(3-7(17)13(11)19)1-2-6-4-8(18)14(20)12(16)10(6)9/h3-4,17-20H,1-2H2	402.03500	4,5-Dibromo-9,10-dihydro-2,3,6,7-phenanthrenetetrol	C14H10Br2O4	Oc1cc2CCc3cc(O)c(O)c(Br)c3-c2c(Br)c1O	SYHMQWZYWWUQBA-UHFFFAOYSA-N				pmid	21875052;	;formula	C14H10Br2O4
chebi:2165				6-acetamido-3-oxohexanoic acid		3-oxo-6-acetamidohexanoic acid	CC(=O)NCCCC(=O)CC(O)=O	3-keto-6-acetamidohexanoate	C8H13NO4	187.19316	6-acetamido-3-ketohexanoic acid	6-Acetamido-3-oxohexanoate	GICCYAKQXAHHKY-UHFFFAOYSA-N	InChI=1S/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)	6-acetamido-3-oxohexanoic acid		chebi:22160	chebi:47881		cas	59403-50-8;	;kegg	C03682;	;metacyc	3-OXO-6-ACETAMIDOHEXANOATE;	;formula	C8H13NO4;	;reaxys	20934815
chebi:122783				N-[(4R,7R,8R)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		511.586	UYGLFTDABBDOCR-GAKIBJFNSA-N	C28H34FN3O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4F	InChI=1S/C28H34FN3O5/c1-17-14-32(28(35)21-7-5-6-8-23(21)29)18(2)16-37-24-12-11-20(30-26(33)19-9-10-19)13-22(24)27(34)31(3)15-25(17)36-4/h5-8,11-13,17-19,25H,9-10,14-16H2,1-4H3,(H,30,33)/t17-,18-,25+/m1/s1		chebi:24995		lincs	LSM-34226;	;formula	C28H34FN3O5
chebi:31275				betamethasone acetate		InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1	[H][C@@]12C[C@H](C)[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	9-fluoro-11beta,17-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate	AKUJBENLRBOFTD-QZIXMDIESA-N	C24H31FO6	9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-acetate	434.49774		chebi:36885	chebi:77166	chebi:47622		beilstein	3228669;	;cas	987-24-6;	;kegg	D01402;	;formula	C24H31FO6;	;drugbank	DB00443
chebi:129123				1-[(3S,9R,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		667.258	C32H47ClN4O7S	SCUKZOUPILQMLH-PUMORYBASA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl	InChI=1S/C32H47ClN4O7S/c1-21(2)34-32(40)35-26-12-15-29-28(17-26)31(39)37(23(4)20-38)18-22(3)30(43-16-8-7-9-24(5)44-29)19-36(6)45(41,42)27-13-10-25(33)11-14-27/h10-15,17,21-24,30,38H,7-9,16,18-20H2,1-6H3,(H2,34,35,40)/t22-,23+,24-,30-/m0/s1		chebi:24995		lincs	LSM-40674;	;formula	C32H47ClN4O7S
chebi:132582				phosphatidylcholine 44:12		PC(44:12)	Phosphatidylcholine(44:12)	GPCho(44:12)	PC 44:12	311.226	C52H80NO8P	[C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]		chebi:57643		formula	C52H80NO8P
chebi:105583				2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylbutanoic acid [2-(1H-indol-3-yl)-2-oxoethyl] ester		InChI=1S/C21H20Cl2N2O5S/c1-12(2)19(25-31(28,29)20-15(22)7-5-8-16(20)23)21(27)30-11-18(26)14-10-24-17-9-4-3-6-13(14)17/h3-10,12,19,24-25H,11H2,1-2H3	CC(C)C(C(=O)OCC(=O)C1=CNC2=CC=CC=C21)NS(=O)(=O)C3=C(C=CC=C3Cl)Cl	483.367	RBYIMXNASLXXRG-UHFFFAOYSA-N	C21H20Cl2N2O5S		chebi:46874		lincs	LSM-16946;	;formula	C21H20Cl2N2O5S
chebi:100245				(3R,6aS,8S,10aS)-3-hydroxy-8-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		InChI=1S/C26H40N4O5/c1-2-11-27-26(33)30-16-21(31)17-34-18-24-23(30)9-8-22(35-24)13-25(32)28-20-10-12-29(15-20)14-19-6-4-3-5-7-19/h3-7,20-24,31H,2,8-18H2,1H3,(H,27,33)(H,28,32)/t20-,21+,22-,23-,24+/m0/s1	C26H40N4O5	CCCNC(=O)N1C[C@H](COC[C@@H]2[C@@H]1CC[C@H](O2)CC(=O)N[C@H]3CCN(C3)CC4=CC=CC=C4)O	WWAGOAOIMIOBRQ-VHJOFQCFSA-N	488.621				lincs	LSM-11621;	;formula	C26H40N4O5
chebi:90944				dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose(2-)		C16H22N2O13P2	dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-hexopyranose	[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H](C(CC3)=O)C)(=O)[O-])(=O)[O-])[C@H](C1)O	InChI=1S/C16H24N2O13P2/c1-8-6-18(16(22)17-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(19)9(2)28-14/h6,9,11-14,20H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H,17,21,22)/p-2/t9-,11+,12-,13-,14-/m1/s1	5'-O-{[({[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxy}phosphinato)oxy]phosphinato}thymidine	YINKRXMSCURQIS-RHZHCTOVSA-L	dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucopyranose(2-)	512.300				formula	C16H22N2O13P2
chebi:112603				4,4,4-trifluoro-N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbutanamide		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CCC(F)(F)F)[C@H](C)CO	SUQCROIYCBRRRP-BFYDXBDKSA-N	463.495	InChI=1S/C20H32F3N5O4/c1-14-10-27(15(2)12-29)19(31)5-4-8-28-16(9-24-25-28)13-32-17(14)11-26(3)18(30)6-7-20(21,22)23/h9,14-15,17,29H,4-8,10-13H2,1-3H3/t14-,15-,17-/m1/s1	C20H32F3N5O4		chebi:24995		lincs	LSM-24013;	;formula	C20H32F3N5O4
chebi:126722				[(1R)-1'-ethylsulfonyl-7-methoxy-9-methyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C20H29N3O4S	407.529	InChI=1S/C20H29N3O4S/c1-4-28(25,26)23-9-7-20(8-10-23)13-21-16(12-24)19-18(20)15-6-5-14(27-3)11-17(15)22(19)2/h5-6,11,16,21,24H,4,7-10,12-13H2,1-3H3/t16-/m0/s1	CCS(=O)(=O)N1CCC2(CC1)CN[C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO	NFZYNUJZKBEEKB-INIZCTEOSA-N				lincs	LSM-38285;	;formula	C20H29N3O4S
chebi:110169				2-[2-chloro-6-(cyclopentylamino)-9-purinyl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol		MMPAUXMIDJWGFO-UHFFFAOYSA-N	InChI=1S/C16H22ClN5O4/c1-16(25)11(24)9(6-23)26-14(16)22-7-18-10-12(19-8-4-2-3-5-8)20-15(17)21-13(10)22/h7-9,11,14,23-25H,2-6H2,1H3,(H,19,20,21)	383.831	C16H22ClN5O4	CC1(C(C(OC1N2C=NC3=C2N=C(N=C3NC4CCCC4)Cl)CO)O)O		chebi:26394		lincs	LSM-21604;	;formula	C16H22ClN5O4
chebi:118689				2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		InChI=1S/C22H33N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-6,16,18-20,26H,7-15H2,1H3,(H,23,27)(H,24,28)/t16-,18-,19+,20+/m1/s1	VZQKOZAJNGTVKC-LMCOJAPRSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3	C22H33N3O5	419.515		chebi:22475		lincs	LSM-30138;	;formula	C22H33N3O5
chebi:87510				hexyl acetate		AOGQPLXWSUTHQB-UHFFFAOYSA-N	hexyl acetate	CCCCCCOC(C)=O	144.21140	n-hexyl ethanoate	InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3	C8H16O2		chebi:47622		wikipedia	Hexyl_acetate;	;hmdb	HMDB29980;	;formula	C8H16O2;	;lipid_maps_instance	LMFA07010184;	;cas	142-92-7;	;reaxys	1747138
chebi:61946				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-)		alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate	C90H152N2O62P2(C5H8)n	D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol		chebi:57570		pmid	15987956	19929855	15044395;	;formula	C90H152N2O62P2(C5H8)n
chebi:111463				5-acetyl-2-[[[2-[(2-ethoxyphenyl)methylidene]hydrazinyl]-oxomethyl]amino]-4-methyl-3-thiophenecarboxylic acid ethyl ester		CCOC1=CC=CC=C1C=NNC(=O)NC2=C(C(=C(S2)C(=O)C)C)C(=O)OCC	InChI=1S/C20H23N3O5S/c1-5-27-15-10-8-7-9-14(15)11-21-23-20(26)22-18-16(19(25)28-6-2)12(3)17(29-18)13(4)24/h7-11H,5-6H2,1-4H3,(H2,22,23,26)	417.481	C20H23N3O5S	VJOLUBNNOFXLMP-UHFFFAOYSA-N		chebi:48436		lincs	LSM-22919;	;formula	C20H23N3O5S
chebi:18721				3-chloropropane-1,2-diol		C3H7ClO2	chlorodeoxyglycerol	(RS)-3-chloro-1,2-propanediol	alpha-chlorohydrin	3-chloro-1,2-propanediol	110.53918	3-chloropropane-1,2-diol	SSZWWUDQMAHNAQ-UHFFFAOYSA-N	InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2	3-Monochloro-1,2-propanediol	1-chloro-2,3-propanediol	OCC(O)CCl				um-bbd_compid	c0078;	;kegg	C18676;	;formula	C3H7ClO2;	;gmelin	68752;	;cas	96-24-2;	;beilstein	635684
chebi:35804				citrate(1-)		191.11558	dihydrogen citrate	H2cit(-)	H2cit	C6H7O7		chebi:133748	chebi:36299		formula	C6H7O7
chebi:121408				3-(1-piperidinylsulfonyl)-N-(2-thiazolyl)benzamide		C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=NC=CS3	JYXYORMUHPDZOG-UHFFFAOYSA-N	InChI=1S/C15H17N3O3S2/c19-14(17-15-16-7-10-22-15)12-5-4-6-13(11-12)23(20,21)18-8-2-1-3-9-18/h4-7,10-11H,1-3,8-9H2,(H,16,17,19)	C15H17N3O3S2	351.447		chebi:35358		lincs	LSM-32851;	;formula	C15H17N3O3S2
chebi:74249				(19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(19Z,22Z,25Z,28Z,31Z)-3-oxotetratriaconta-19,22,25,28,31-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	3-oxo-(19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA	InChI=1S/C55H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,41-42,44,48-50,54,66-67H,4,7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1	(19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontapentaenoyl-coenzyme A(4-)	3-oxo-19cis,22cis,25cis,28cis,31cis-tetratriacontapentaenoyl-CoA(4-)	(19Z,22Z,25Z,28Z,31Z)-3-ketotetratriacontapentaenoyl-coenzyme A(4-)	(19Z,22Z,25Z,28Z,31Z)-3-ketotetratriacontapentaenoyl-CoA(4-)	3-keto-(19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	1258.29400	C55H86N7O18P3S	GIBNFNNIFHXPAH-QHRZQZEYSA-J	3-oxo-C34:5(omega-3)-CoA(4-)	3-oxo-(19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA(4-)		chebi:84948	chebi:57347		formula	C55H86N7O18P3S
chebi:69345				inuviscolide		(3aR,4aR,5R,7aS,9aS)-5-hydroxy-5-methyl-3,8-dimethylidenedecahydroazuleno[6,5-b]furan-2(3H)-one	C15H20O3	GTYUWNQOOLJZBM-XLFUENPSSA-N	InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h10-13,17H,1-2,4-7H2,3H3/t10-,11-,12-,13+,15-/m1/s1	248.31750	C[C@@]1(O)CC[C@H]2[C@H]1C[C@H]1[C@H](CC2=C)OC(=O)C1=C		chebi:37581	chebi:26878	chebi:37667		reaxys	4234313;	;formula	C15H20O3;	;pmid	21894898	11731914	17490829
chebi:95252				dimethyl-(3-phenoxypropyl)-phenylammonium 3-hydroxy-2-naphthalenecarboxylic acid		444.543	C[N+](C)(CCCOC1=CC=CC=C1)C2=CC=CC=C2.C1=CC=C2C=C(C(=CC2=C1)C(=O)O)O	C28H30NO4	KPJWDDFIHYNHBB-UHFFFAOYSA-N	InChI=1S/C17H22NO.C11H8O3/c1-18(2,16-10-5-3-6-11-16)14-9-15-19-17-12-7-4-8-13-17;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h3-8,10-13H,9,14-15H2,1-2H3;1-6,12H,(H,13,14)/q+1;		chebi:25483		lincs	LSM-6575;	;formula	C28H30NO4
chebi:49241				(Z)-alpha-bisabolene		InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-	(9Z)-bisabola-4,7(11),9-triene	4-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-1-methylcyclohexene	CC(C)=CC\\C=C(\\C)C1CCC(C)=CC1	cis-alpha-bisabolene	YHBUQBJHSRGZNF-AUWJEWJLSA-N	C15H24	204.35106		chebi:49240		beilstein	2208810;	;reaxys	2208810;	;pmid	21823126	23413580;	;formula	C15H24;	;lipid_maps_instance	LMPR0103060006
chebi:67371				(2S)-2'-hydroxydemethoxymatteucinol		(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-benzopyran-4-one	InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1	Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1ccccc1O	(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-chromen-4-one	WOGYXYDORXIAGE-ZDUSSCGKSA-N	C17H16O5	300.30590	2',4,5-trihydroxy-6,8-dimethylflavanone		chebi:38739		cas	77744-53-7;	;pmid	21542597;	;formula	C17H16O5;	;reaxys	4519598
chebi:126636				LSM-38199		CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4CCCCC4	ISKXUTOQGXNNDS-JAXLGGSGSA-N	C23H31N3O3	397.511	InChI=1S/C23H31N3O3/c1-2-6-16-9-11-17(12-10-16)22-19-13-25(14-21(28)26(19)20(22)15-27)23(29)24-18-7-4-3-5-8-18/h2,6,9-12,18-20,22,27H,3-5,7-8,13-15H2,1H3,(H,24,29)/t19-,20-,22+/m0/s1				lincs	LSM-38199;	;formula	C23H31N3O3
chebi:104502				3-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C31H38N4O7S	610.723	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CN=CC=C4	CTXMNAKEZUVJQX-BXOOBUKZSA-N	InChI=1S/C31H38N4O7S/c1-21-18-35(30(36)14-23-8-7-13-32-17-23)22(2)20-42-28-15-24(11-12-27(28)31(37)34(3)19-29(21)41-5)33-43(38,39)26-10-6-9-25(16-26)40-4/h6-13,15-17,21-22,29,33H,14,18-20H2,1-5H3/t21-,22+,29+/m1/s1		chebi:24995		lincs	LSM-15866;	;formula	C31H38N4O7S
chebi:128615				1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(3-pyridinyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone		ZFWVHLMUMICASE-WMQCIHAUSA-N	CC(=O)N1CC[C@@H]2[C@H]1C3=C(C=CC(=C3)C#CC4=CN=CC=C4)N[C@@H]2CO	347.411	InChI=1S/C21H21N3O2/c1-14(26)24-10-8-17-20(13-25)23-19-7-6-15(11-18(19)21(17)24)4-5-16-3-2-9-22-12-16/h2-3,6-7,9,11-12,17,20-21,23,25H,8,10,13H2,1H3/t17-,20+,21-/m0/s1	C21H21N3O2				lincs	LSM-40169;	;formula	C21H21N3O2
chebi:131080				1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-methoxyphenyl)urea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	590.668	QWIQMHSQTXUQBK-BNJCFXFUSA-N	C32H38N4O7	InChI=1S/C32H38N4O7/c1-20-15-36(21(2)18-37)31(38)25-6-5-7-26(34-32(39)33-23-9-11-24(40-4)12-10-23)30(25)43-29(20)17-35(3)16-22-8-13-27-28(14-22)42-19-41-27/h5-14,20-21,29,37H,15-19H2,1-4H3,(H2,33,34,39)/t20-,21+,29+/m0/s1				lincs	LSM-42628;	;formula	C32H38N4O7
chebi:103500				4-(dimethylamino)-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C32H55N5O6	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	InChI=1S/C32H55N5O6/c1-22(2)33-32(41)36(8)20-29-23(3)19-37(24(4)21-38)31(40)27-18-26(34-30(39)13-11-16-35(6)7)14-15-28(27)43-25(5)12-9-10-17-42-29/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H,33,41)(H,34,39)/t23-,24+,25+,29-/m1/s1	605.810	SUHZFPHQAJGSMY-XHHBKWMTSA-N		chebi:24995		lincs	LSM-14844;	;formula	C32H55N5O6
chebi:36640				glycoheptaosylceramide				chebi:36520		formula	
chebi:121445				2-phenylbutanoic acid [2-oxo-2-(2-phenylanilino)ethyl] ester		InChI=1S/C24H23NO3/c1-2-20(18-11-5-3-6-12-18)24(27)28-17-23(26)25-22-16-10-9-15-21(22)19-13-7-4-8-14-19/h3-16,20H,2,17H2,1H3,(H,25,26)	SRZGODNHWWIJAB-UHFFFAOYSA-N	C24H23NO3	CCC(C1=CC=CC=C1)C(=O)OCC(=O)NC2=CC=CC=C2C3=CC=CC=C3	373.445				lincs	LSM-32888;	;formula	C24H23NO3
chebi:2637				amikacin		LKCWBDHBTVXHDL-RMDFUYIESA-N	585.60272	1-N-(L(-)-gamma-amino-alpha-hydroxybutyryl)kanamycin A	NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O	InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1	amikacina	amikacinum	amikacin	(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide	Amikacin	O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->6))-N(3)-(4-amino-L-2-hydroxybutyryl)-2-deoxy-L-streptamine	amikacine	C22H43N5O13		chebi:22390	chebi:37622		wikipedia	Amikacin;	;lincs	LSM-5935;	;kegg	C06820	D02543;	;formula	C22H43N5O13;	;beilstein	5915117;	;patent	DE2234315	US3781268;	;metacyc	CPD-14197;	;reaxys	5915117;	;cas	37517-28-5;	;hmdb	HMDB14622;	;drugbank	DB00479;	;pmid	15305513	11744283	8622117	25339395	17365906	8622103	25630642	20195673	25296102	9327246	19752274	25327505	19495517
chebi:121314				2,3-dimethyl-6-quinoxalinecarboxylic acid (2-bromophenyl)methyl ester		371.228	DOFSCDOXIOPXKM-UHFFFAOYSA-N	InChI=1S/C18H15BrN2O2/c1-11-12(2)21-17-9-13(7-8-16(17)20-11)18(22)23-10-14-5-3-4-6-15(14)19/h3-9H,10H2,1-2H3	C18H15BrN2O2	CC1=NC2=C(C=C(C=C2)C(=O)OCC3=CC=CC=C3Br)N=C1C				lincs	LSM-32757;	;formula	C18H15BrN2O2
chebi:106984				1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C33H50N4O6	InChI=1S/C33H50N4O6/c1-7-17-36(5)21-31-23(2)20-37(24(3)22-38)32(39)29-19-27(13-16-30(29)43-25(4)10-8-9-18-42-31)35-33(40)34-26-11-14-28(41-6)15-12-26/h11-16,19,23-25,31,38H,7-10,17-18,20-22H2,1-6H3,(H2,34,35,40)/t23-,24+,25+,31+/m0/s1	QAGMOHWNXLCFPJ-DTTPJGKXSA-N	598.775	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H](CCCCO1)C)[C@H](C)CO)C		chebi:24995		lincs	LSM-18338;	;formula	C33H50N4O6
chebi:9135				Shikodonin		C[C@]12CO[C@H](O)[C@H]1[C@]1(CCC2)COC(=O)[C@@]23C[C@@H](C[C@@H](O)[C@@H]12)C(=C)C3=O	BTRYMTRPHJVMRG-KTSQQWMFSA-N	362.418	Shikodonin	C20H26O6	InChI=1S/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h11-14,16,21,23H,1,3-9H2,2H3/t11-,12-,13+,14-,16+,18+,19-,20+/m1/s1		chebi:18946		cas	66548-00-3;	;kegg	C09184;	;knapsack	C00003481;	;formula	C20H26O6
chebi:127226				LSM-38786		C24H31N3O2	CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N[C@@H]2CO)CN(CC(C)C)C(=O)C3=CC=CC=N3	InChI=1S/C24H31N3O2/c1-4-7-18-9-11-19(12-10-18)23-21(26-22(23)16-28)15-27(14-17(2)3)24(29)20-8-5-6-13-25-20/h4-13,17,21-23,26,28H,14-16H2,1-3H3/t21-,22-,23-/m1/s1	OBKJPIVUKOQMKX-DNVJHFABSA-N	393.523				lincs	LSM-38786;	;formula	C24H31N3O2
chebi:120198				2-[(2R,3R,6R)-3-[[(cyclopentylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide		COCCNC(=O)C[C@@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)NC2CCCC2	C17H29N3O5	PYHXZAPBOUOXMO-ZNMIVQPWSA-N	InChI=1S/C17H29N3O5/c1-24-9-8-18-16(22)10-13-6-7-14(15(11-21)25-13)20-17(23)19-12-4-2-3-5-12/h6-7,12-15,21H,2-5,8-11H2,1H3,(H,18,22)(H2,19,20,23)/t13-,14+,15-/m0/s1	355.430				lincs	LSM-31641;	;formula	C17H29N3O5
chebi:86226				lipid IIA(2-)		4-azaniumyl-4-deoxy-beta-L-arabinopyranosyl 2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphonato-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-alpha-D-glucopyranosyl phosphate	lipid IIA	C73H137N3O26P2	1534.82200	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC	InChI=1S/C73H139N3O26P2/c1-5-9-13-17-21-25-29-33-37-41-52(78)45-59(82)75-63-69(98-61(84)47-54(80)43-39-35-31-27-23-19-15-11-7-3)66(87)58(97-72(63)101-104(92,93)102-73-67(88)65(86)56(74)50-94-73)51-95-71-64(76-60(83)46-53(79)42-38-34-30-26-22-18-14-10-6-2)70(68(57(49-77)96-71)100-103(89,90)91)99-62(85)48-55(81)44-40-36-32-28-24-20-16-12-8-4/h52-58,63-73,77-81,86-88H,5-51,74H2,1-4H3,(H,75,82)(H,76,83)(H,92,93)(H2,89,90,91)/p-2/t52-,53-,54-,55-,56+,57-,58-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-/m1/s1	TYGQMXOPLFWYPM-ISFHUDAKSA-L		chebi:60086		metacyc	CPD-13350;	;formula	C73H137N3O26P2
chebi:94138				3-(6-amino-1H-benzimidazol-2-yl)propanoic acid		InChI=1S/C10H11N3O2/c11-6-1-2-7-8(5-6)13-9(12-7)3-4-10(14)15/h1-2,5H,3-4,11H2,(H,12,13)(H,14,15)	XBFRVNBBCXFFBI-UHFFFAOYSA-N	205.214	C10H11N3O2	C1=CC2=C(C=C1N)NC(=N2)CCC(=O)O				lincs	LSM-4751;	;formula	C10H11N3O2
chebi:8747				R-Soterenol		CC(C)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1	288.365	InChI=1S/C12H20N2O4S/c1-8(2)13-7-12(16)9-4-5-11(15)10(6-9)14-19(3,17)18/h4-6,8,12-16H,7H2,1-3H3/t12-/m0/s1	C12H20N2O4S	R-Soterenol	HHRNQOGXBRYCHF-LBPRGKRZSA-N		chebi:35358		kegg	C11769;	;formula	C12H20N2O4S
chebi:88313				3-nitrophenols				chebi:39362		
chebi:59241		chebi:52951		4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp		C21H38N2O13	4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-mannopyranose	CO[C@H]1[C@@H](O)[C@H](NC(=O)[C@@H](O)CCO)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O	BTERFMFUOAGHJK-YCYMAIQNSA-N	Vibrio Cholerae O1, serotype Ogawa disaccharide	4,6-dideoxy-2-O-(4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranosyl)-4-[(2S)-2,4-dihydroxybutanamido]-alpha-D-mannopyranose	526.53200	InChI=1S/C21H38N2O13/c1-8-12(22-18(30)10(26)4-6-24)14(28)16(20(32)34-8)36-21-17(33-3)15(29)13(9(2)35-21)23-19(31)11(27)5-7-25/h8-17,20-21,24-29,32H,4-7H2,1-3H3,(H,22,30)(H,23,31)/t8-,9-,10+,11+,12-,13-,14+,15+,16+,17+,20+,21-/m1/s1				pmid	10880560	16098493	8839176;	;formula	C21H38N2O13
chebi:130897				N-(cyclobutylmethyl)-N-[[(2S,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]acetamide		368.513	C23H32N2O2	ROUZYGJQEJQROM-DNVJHFABSA-N	InChI=1S/C23H32N2O2/c1-16(27)25(13-17-5-4-6-17)14-21-23(22(15-26)24-21)20-11-9-19(10-12-20)18-7-2-3-8-18/h7,9-12,17,21-24,26H,2-6,8,13-15H2,1H3/t21-,22-,23-/m1/s1	CC(=O)N(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)CC4CCC4				lincs	LSM-42446;	;formula	C23H32N2O2
chebi:106826				(3S,9S,10S)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C25H43N3O4	InChI=1S/C25H43N3O4/c1-18-15-28(19(2)17-29)25(30)22-14-21(27(6)7)11-12-23(22)32-20(3)10-8-9-13-31-24(18)16-26(4)5/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19+,20-,24+/m0/s1	PQNWFIFCFFWMJI-CMCWBKRRSA-N	449.628	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-18181;	;formula	C25H43N3O4
chebi:113041				2-[(4-chlorophenyl)hydrazinylidene]-3-oxo-3-phenylpropanenitrile		C1=CC=C(C=C1)C(=O)C(=NNC2=CC=C(C=C2)Cl)C#N	C15H10ClN3O	XUVHXSZZCICDTF-UHFFFAOYSA-N	InChI=1S/C15H10ClN3O/c16-12-6-8-13(9-7-12)18-19-14(10-17)15(20)11-4-2-1-3-5-11/h1-9,18H	283.713				lincs	LSM-24451;	;formula	C15H10ClN3O
chebi:76002				N-[5-(1-naphthylmethyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide		O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CCCCC1	WJAMFZVSJYMDDT-UHFFFAOYSA-N	N-[5-(1-naphthylmethyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide	41F5	C21H22N2OS	InChI=1S/C21H22N2OS/c24-20(16-8-2-1-3-9-16)23-21-22-14-18(25-21)13-17-11-6-10-15-7-4-5-12-19(15)17/h4-7,10-12,14,16H,1-3,8-9,13H2,(H,22,23,24)	350.47700	N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide		chebi:29347		pmid	23817367;	;formula	C21H22N2OS
chebi:34483				7-hydroxyflavanone		C15H12O3	2,3-dihydro-7-hydroxy-2-phenyl-4H-1-benzopyran-4-one	InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2	SWAJPHCXKPCPQZ-UHFFFAOYSA-N	Oc1ccc2C(=O)CC(Oc2c1)c1ccccc1	7-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one	7-Hydroxyflavanone	240.25400		chebi:38748		beilstein	87355;	;kegg	C14290;	;formula	C15H12O3;	;lipid_maps_instance	LMPK12140018;	;cas	6515-36-2;	;knapsack	C00008126
chebi:48714				7alpha,12alpha,24-trihydroxycholest-4-en-3-one		JZKUXZQOULZTIJ-GZQVFMGISA-N	7alpha,12alpha,24-trihydroxycholest-4-en-3-one	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)C(C)C	C27H44O4	432.63586	InChI=1S/C27H44O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h12,15-16,19-25,29-31H,6-11,13-14H2,1-5H3/t16-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1	4-cholesten-7alpha,12alpha,24-triol-3-one		chebi:47788		formula	C27H44O4
chebi:118854				1-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(3-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]-3-(2-methoxyphenyl)urea		COC1=CC=CC=C1NC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCN3C=C(N=N3)C4=CN=CC=C4	IYNBDOOKZCJAQL-SFGWALBWSA-N	452.507	InChI=1S/C23H28N6O4/c1-32-21-7-3-2-6-18(21)25-23(31)26-19-9-8-17(33-22(19)15-30)10-12-29-14-20(27-28-29)16-5-4-11-24-13-16/h2-7,11,13-14,17,19,22,30H,8-10,12,15H2,1H3,(H2,25,26,31)/t17-,19-,22-/m1/s1	C23H28N6O4				lincs	LSM-30303;	;formula	C23H28N6O4
chebi:124792				1-[[(2S,3S)-8-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		ZRCDNGSFFJIYNS-ASHZAFPQSA-N	C30H40FN5O5	569.669	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	InChI=1S/C30H40FN5O5/c1-19-16-36(20(2)18-37)28(38)25-15-24(33-29(39)32-22-7-5-4-6-8-22)13-14-26(25)41-27(19)17-35(3)30(40)34-23-11-9-21(31)10-12-23/h9-15,19-20,22,27,37H,4-8,16-18H2,1-3H3,(H,34,40)(H2,32,33,39)/t19-,20+,27+/m0/s1				lincs	LSM-36234;	;formula	C30H40FN5O5
chebi:74400				(15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA		1192.23600	InChI=1S/C51H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,38-40,44-46,50,61-62H,4,7,10,13,16,19-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/b6-5-,9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C51H84N7O17P3S	WPHHFWCXOZFJJJ-PWNBCAMESA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}		chebi:61910	chebi:51006		formula	C51H84N7O17P3S
chebi:65781				3beta,12-dihydroxy-13-methyl-5,8,11,13-podocarpatetraene-7-one		Cc1cc2C(=O)C=C3C(C)(C)[C@@H](O)CC[C@]3(C)c2cc1O	(3beta)-3,12-dihydroxy-13-methylpodocarpa-5,8,11,13-tetraen-7-one	C18H22O3	InChI=1S/C18H22O3/c1-10-7-11-12(8-13(10)19)18(4)6-5-16(21)17(2,3)15(18)9-14(11)20/h7-9,16,19,21H,5-6H2,1-4H3/t16-,18+/m0/s1	286.36550	XKTPGZPMUGPQQP-FUHWJXTLSA-N		chebi:35681	chebi:76224	chebi:51689		chemspider	9869621;	;reaxys	10278373;	;formula	C18H22O3;	;pmid	16327202
chebi:36780				triterpenyl phosphate		triterpenyl phosphates		chebi:26875		formula	
chebi:57837				dTDP-4-dehydro-6-deoxy-D-galactose(2-)		544.29780	PSXWNITXWWECNY-SRPWTXKTSA-L	C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O	thymidine 5'-[3-(D-xylo-hexopyranosyl-4-ulose) diphosphate]	InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,12+,13-,15?/m1/s1	dTDP-4-dehydro-6-deoxy-D-galactose	C16H22N2O15P2	dTDP-4-dehydro-6-deoxy-D-galactose dianion				beilstein	7737591;	;formula	C16H22N2O15P2
chebi:69230				caerulomycin K		C13H12N2O2	InChI=1S/C13H12N2O2/c1-17-12-7-11(9-14-16)15-13(8-12)10-5-3-2-4-6-10/h2-9,16H,1H3/b14-9+	PXFUULIZLQXHKZ-NTEUORMPSA-N	228.24660	COc1cc(\\C=N\\O)nc(c1)-c1ccccc1	(E)-N-hydroxy-1-(4-methoxy-6-phenylpyridin-2-yl)methanimine	(E)-4-methoxy-2-phenylpyridine-6-carbaldehyde oxime		chebi:35618	chebi:22307		chemspider	26617633;	;reaxys	21856152;	;formula	C13H12N2O2;	;pmid	21770434
chebi:77144				dTDP-beta-L-evernosamine(1-)		558.39120	InChI=1S/C18H31N3O13P2/c1-9-7-21(17(24)20-16(9)23)13-5-11(22)12(32-13)8-30-35(25,26)34-36(27,28)33-14-6-18(3,19)15(29-4)10(2)31-14/h7,10-15,22H,5-6,8,19H2,1-4H3,(H,25,26)(H,27,28)(H,20,23,24)/p-1/t10-,11-,12+,13+,14+,15-,18-/m0/s1	dTDP-beta-L-evernosamine	C18H30N3O13P2	QEQCMOGEDCECSI-JGQKHYKVSA-M	CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[NH3+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O				pmid	20866105	18983146;	;formula	C18H30N3O13P2;	;metacyc	CPD-16433
chebi:17790		chebi:44080	chebi:6816	chebi:44553	chebi:14588	chebi:25227		methanol		Methyl alcohol	MeOH	CO	spirit of wood	CH3OH	OKKJLVBELUTLKV-UHFFFAOYSA-N	wood spirit	carbinol	wood alcohol	CH4O	Methylalkohol	32.04186	Methanol	METHANOL	methanol	InChI=1S/CH4O/c1-2/h2H,1H3	wood naphtha		chebi:50584	chebi:15734		wikipedia	Methanol;	;um-bbd_compid	c0132;	;pdbechem	MOH;	;kegg	D02309	C00132;	;formula	CH4O;	;beilstein	1098229;	;metacyc	METOH;	;pmid	11489599	14678513	19064074	16705261	15172721	14012711	15906011	14760634	17733096	11141607	11684179	19850112	11680737	11430978	20314698	17451998;	;cas	67-56-1;	;hmdb	HMDB01875;	;gmelin	449;	;reaxys	1098229
chebi:105547				3,4-dimethoxy-N-[3-(methylthio)phenyl]benzenesulfonamide		COC1=C(C=C(C=C1)S(=O)(=O)NC2=CC(=CC=C2)SC)OC	OYDNWIJXSOGFSN-UHFFFAOYSA-N	C15H17NO4S2	InChI=1S/C15H17NO4S2/c1-19-14-8-7-13(10-15(14)20-2)22(17,18)16-11-5-4-6-12(9-11)21-3/h4-10,16H,1-3H3	339.433		chebi:35358		lincs	LSM-16910;	;formula	C15H17NO4S2
chebi:76232				sodium meclofenamate monohydrate		meclofenamate sodium	Meclodol	Meclomen	O.[Na+].Cc1ccc(Cl)c(Nc2ccccc2C([O-])=O)c1Cl	Lenidolor	C14H12Cl2NNaO3	InChI=1S/C14H11Cl2NO2.Na.H2O/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19;;/h2-7,17H,1H3,(H,18,19);;1H2/q;+1;/p-1	sodium meclofenamate	QHJLLDJTVQAFAN-UHFFFAOYSA-M	336.14600				cas	67254-91-5;	;kegg	D00169;	;reaxys	14619562;	;formula	C14H12Cl2NNaO3;	;pmid	2116684	1810520	6683968	3020588	3314521	2322633	7022484	3718144	6603853	8227450	2822052	8436494	3326676	1975722	3416363	7005638
chebi:73824				Asn-Glu		InChI=1S/C9H15N3O6/c10-4(3-6(11)13)8(16)12-5(9(17)18)1-2-7(14)15/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)/t4-,5-/m0/s1	C9H15N3O6	L-asparaginyl-L-glutamic acid	IIFDPDVJAHQFSR-WHFBIAKZSA-N	N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	NE	asparaginylglutamic acid	261.23190	L-Asn-L-Glu		chebi:46761		reaxys	2753824;	;formula	C9H15N3O6
chebi:91012				N-[3-(4-\{[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl\}anilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide		N-[3-(4-{[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl}anilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide	ClC=1C=C(NC(=O)C(SC2=CC=C(NC(=O)C(NC(=O)C3=CC=CC=C3)=CC4=CC=CC=C4)C=C2)C)C(OC)=CC1OC	C33H30ClN3O5S	616.129	InChI=1S/C33H30ClN3O5S/c1-21(31(38)36-27-19-26(34)29(41-2)20-30(27)42-3)43-25-16-14-24(15-17-25)35-33(40)28(18-22-10-6-4-7-11-22)37-32(39)23-12-8-5-9-13-23/h4-21H,1-3H3,(H,35,40)(H,36,38)(H,37,39)	GEUVNHMENLJMGC-UHFFFAOYSA-N		chebi:35683	chebi:51681	chebi:51751	chebi:22702		formula	C33H30ClN3O5S
chebi:30448				dihydridotellurate(.1-)		129.61588	[H][Te-][H]	MPUSQHHCBJGNFH-UHFFFAOYSA-N	dihydridotellurate(.1-)	H2Te	InChI=1S/H2Te/h1H2/q-1	tellanuidyl	H2Te(.-)	[TeH2](.-)				formula	H2Te
chebi:41094				2,5-di-tert-butylbenzene-1,4-diol		InChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3	C14H22O2	2,5-Di-tert-butylquinol	2,5-TBHQ	222.32330	JZODKRWQWUWGCD-UHFFFAOYSA-N	CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C	2,5-di-tert--butylbenzene-1,4-diol	2,5-di-tert--butyl-hydroquinone				cas	88-58-4;	;lincs	LSM-24990;	;reaxys	2049542;	;formula	C14H22O2;	;pdbechem	BHQ
chebi:129746				1-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C32H49N5O6	InChI=1S/C32H49N5O6/c1-20-16-37(21(2)19-38)31(39)27-15-26(33-32(40)34-30-23(4)35-43-24(30)5)12-13-28(27)42-22(3)9-7-8-14-41-29(20)18-36(6)17-25-10-11-25/h12-13,15,20-22,25,29,38H,7-11,14,16-19H2,1-6H3,(H2,33,34,40)/t20-,21+,22-,29-/m0/s1	599.763	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4CC4	JVILTGOVTWEXFK-NVHIWKGNSA-N		chebi:24995		lincs	LSM-41297;	;formula	C32H49N5O6
chebi:17763		chebi:110551	chebi:1906	chebi:12031	chebi:20453		4-methylumbelliferyl acetate		7-Acetoxy-4-methylcoumarin	CC(=O)Oc1ccc2c(C)cc(=O)oc2c1	beta-Methylumbelliferyl acetate	InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3	218.20540	4-methylumbelliferyl acetate	4-methyl-7-acetyloxy coumarin	C12H10O4	HXVZGASCDAGAPS-UHFFFAOYSA-N	4-methyl-2-oxo-2H-chromen-7-yl acetate	7-acetoxy-4-methylchromen-2-one	7-(Acetyloxy)-4-methyl-2-benzopyrone	7-(acetyloxy)-4-methyl-2H-1-benzopyran-2-one	4-Methylumbelliferyl acetate		chebi:47622		kegg	C03837;	;hmdb	HMDB32989;	;formula	C12H10O4	218.20540;	;cas	2747-05-9;	;patent	WO2007107846	US2008009544;	;reaxys	189667;	;metacyc	CPD-181;	;pmid	23245880	11888210
chebi:92840				2-chloro-N-(5-methyl-3-isoxazolyl)acetamide		CC1=CC(=NO1)NC(=O)CCl	174.585	C6H7ClN2O2	DXJICGSIRAJIDN-UHFFFAOYSA-N	InChI=1S/C6H7ClN2O2/c1-4-2-5(9-11-4)8-6(10)3-7/h2H,3H2,1H3,(H,8,9,10)				lincs	LSM-3066;	;formula	C6H7ClN2O2
chebi:133750				Cutin-1		2-(triphenyl-lambda(5)-phosphanylidene)acetamide	HIFJFZSMVLIPEA-UHFFFAOYSA-N	triphenylphosphonium(carbamoylcarbamoyl)methylylid	N-carbamoyl-2-(triphenylphosphoranylidene)acetamide	C21H19N2O2P	362.362	P(=CC(NC(N)=O)=O)(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3	ureidocarbomethylentriphenylphosphoniumylid	InChI=1S/C21H19N2O2P/c22-21(25)23-20(24)16-26(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H,(H3,22,23,24,25)				cas	53296-08-5;	;reaxys	2765280;	;formula	C21H19N2O2P;	;pmid	26869222
chebi:130918				[(8S,9S,10S)-6-(3-methoxyphenyl)sulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		WJFNNSWULALGOK-FCEKVYKBSA-N	C28H36N2O4S	496.664	InChI=1S/C28H36N2O4S/c1-21(2)8-6-9-22-12-14-23(15-13-22)28-26-19-29(16-4-5-17-30(26)27(28)20-31)35(32,33)25-11-7-10-24(18-25)34-3/h7,10-15,18,21,26-28,31H,4-5,8,16-17,19-20H2,1-3H3/t26-,27-,28+/m1/s1	CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)OC				lincs	LSM-42466;	;formula	C28H36N2O4S
chebi:37401				1,4,8,11-tetraazacyclotetradecane		cyclam	1,4,8,11-tetraazacyclo-tetradecane	1,4,8,11-tetraazacyclotetradecane	MDAXKAUIABOHTD-UHFFFAOYSA-N	[14]aneN4	C10H24N4	200.32452	C1CNCCNCCCNCCNC1	InChI=1S/C10H24N4/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1/h11-14H,1-10H2				beilstein	111811;	;cas	295-37-4;	;gmelin	4059;	;formula	C10H24N4
chebi:113511				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3C)N=N2)[C@H](C)CO	C24H37N5O3	443.583	InChI=1S/C24H37N5O3/c1-18-8-5-6-9-21(18)13-27(4)15-23-19(2)12-29(20(3)16-30)24(31)10-7-11-28-14-22(17-32-23)25-26-28/h5-6,8-9,14,19-20,23,30H,7,10-13,15-17H2,1-4H3/t19-,20-,23-/m1/s1	RZJYZFKNZOCSJO-TXTKFYIRSA-N		chebi:24995		lincs	LSM-24918;	;formula	C24H37N5O3
chebi:115278				N-[(5S,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide		InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-12-21(28-25(32)19-7-6-8-20(27)11-19)9-10-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17+,24-/m1/s1	485.549	C26H32FN3O5	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C	AWPMFDCDNKJCST-XVTZWQNCSA-N		chebi:24995		lincs	LSM-26735;	;formula	C26H32FN3O5
chebi:51776				coumarin 500		C12H10F3NO2	InChI=1S/C12H10F3NO2/c1-2-16-7-3-4-8-9(12(13,14)15)6-11(17)18-10(8)5-7/h3-6,16H,2H2,1H3	GZTMNDOZYLMFQE-UHFFFAOYSA-N	257.20855	7-(ethylamino)-4-(trifluoromethyl)-2H-chromen-2-one	7-(Ethylamino)-4-(trifluoromethyl)-2H-1-benzopyran-2-one	CCNc1ccc2c(cc(=O)oc2c1)C(F)(F)F				beilstein	5558208;	;cas	52840-38-7;	;formula	C12H10F3NO2
chebi:77360				(9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid		24:5 (omega-3)	358.55730	(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoic acid	InChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-23H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,13-12-,16-15-	24:5 (n-3)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCC(O)=O	9Z,12Z,15Z,18Z,21Z-tetracosapentaenoic acid	C24H38O2	all-cis-tetracosa-9,12,15,18,21-pentaenoic acid	NPTIBOCVSPURCS-JLNKQSITSA-N		chebi:25681	chebi:78862		hmdb	HMDB06323;	;formula	C24H38O2;	;lipid_maps_instance	LMFA01030821
chebi:102658				N-[(2S,3S)-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide		RDQYWFNTQPCNSM-XLNZFTOWSA-N	InChI=1S/C25H34N2O5/c1-18(13-27(19(2)16-28)25(29)21-8-6-5-7-9-21)24(30-4)15-26(3)14-20-10-11-22-23(12-20)32-17-31-22/h5-12,18-19,24,28H,13-17H2,1-4H3/t18-,19+,24+/m0/s1	C[C@@H](CN([C@H](C)CO)C(=O)C1=CC=CC=C1)[C@@H](CN(C)CC2=CC3=C(C=C2)OCO3)OC	C25H34N2O5	442.549				lincs	LSM-14005;	;formula	C25H34N2O5
chebi:67993				Majonoside-R1		[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1C[C@]2(C)[C@]([H])(C[C@@H](O)[C@]3([H])[C@]([H])(CC[C@@]23C)[C@]2(C)CC[C@H](O2)C(C)(C)O)[C@@]2(C)CC[C@H](O)C(C)(C)[C@]12[H]	C42H72O15	817.01210	TVWNWTCNFUZDDJ-OKTAXTKLSA-N	InChI=1S/C42H72O15/c1-37(2)25(46)10-12-39(5)24-15-20(45)27-19(42(8)14-11-26(57-42)38(3,4)52)9-13-40(27,6)41(24,7)16-21(34(37)39)53-36-33(31(50)29(48)23(18-44)55-36)56-35-32(51)30(49)28(47)22(17-43)54-35/h19-36,43-52H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,39+,40+,41+,42-/m0/s1				pmid	21417387;	;formula	C42H72O15
chebi:18239		chebi:12808	chebi:10543	chebi:23654		di-trans,poly-cis-decaprenyl diphosphate		859.14528	ditrans,heptacis-Decaprenyl diphosphate	(2E,6E,10Z,14Z,18Z,22Z,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl trihydrogen diphosphate	InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/b42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37+,50-39+	CC(C)=CCC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O	FSCYHDCTHRVSKN-GPLVPVLESA-N	ditrans,polycis-decaprenyl diphosphate	C50H84O7P2		chebi:53043		formula	C50H84O7P2
chebi:124004				N-[(2S,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO	NJHUJZWBYRHXDV-ASHZAFPQSA-N	C29H38ClN3O6S	592.149	InChI=1S/C29H38ClN3O6S/c1-19-16-33(20(2)18-34)29(36)25-15-23(31-28(35)21-7-5-4-6-8-21)11-14-26(25)39-27(19)17-32(3)40(37,38)24-12-9-22(30)10-13-24/h9-15,19-21,27,34H,4-8,16-18H2,1-3H3,(H,31,35)/t19-,20+,27+/m0/s1		chebi:35358		lincs	LSM-35446;	;formula	C29H38ClN3O6S
chebi:81743				Karbutilate		C14H21N3O3	InChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)16-11-8-6-7-10(9-11)15-12(18)17(4)5/h6-9H,1-5H3,(H,15,18)(H,16,19)	279.33480	UQVYUTAMNICZNI-UHFFFAOYSA-N	CN(C)C(=O)Nc1cccc(NC(=O)OC(C)(C)C)c1		chebi:23003		cas	4849-32-5;	;kegg	C18433;	;formula	C14H21N3O3
chebi:30072				tetraoxidochromate(3-)		[O-][Cr]([O-])([O-])=O	tetraoxidochromate(V)	CrO4(3-)	WELXZVMWQRCCSV-UHFFFAOYSA-N	115.99370	[CrO4](3-)	tetraoxidochromate(3-)	InChI=1S/Cr.4O/q;;3*-1	CrO4				cas	14333-16-5;	;gmelin	2046;	;molbase	262;	;formula	CrO4
chebi:6728				Melannin		InChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3	C16H12O5	284.264	HUGUGFBIYQBLCS-UHFFFAOYSA-N	Melannin	COc1cc2oc(=O)cc(-c3ccc(O)cc3)c2cc1O				cas	58115-08-5;	;kegg	C10504;	;knapsack	C00002548;	;formula	C16H12O5
chebi:25841				2-acyl-1-palmitoyl-sn-glycero-3-phosphocholine		palmitoylphosphatidylcholines	2-acyl-1-palmitoyl-sn-glycero-3-phosphocholines		chebi:49183	chebi:16110		kegg	C03889
chebi:108125				N-[[5-chloro-1-(3-chlorophenyl)-3-methyl-4-pyrazolyl]methylideneamino]-2-thiophenecarboxamide		InChI=1S/C16H12Cl2N4OS/c1-10-13(9-19-20-16(23)14-6-3-7-24-14)15(18)22(21-10)12-5-2-4-11(17)8-12/h2-9H,1H3,(H,20,23)	CC1=NN(C(=C1C=NNC(=O)C2=CC=CS2)Cl)C3=CC(=CC=C3)Cl	379.265	BQZUSOLVZDVNQF-UHFFFAOYSA-N	C16H12Cl2N4OS				lincs	LSM-19502;	;formula	C16H12Cl2N4OS
chebi:30245		chebi:20826	chebi:12272	chebi:14515		linoleate		(9Z,12Z)-octadeca-9,12-dienoate	cis,cis-9,12-octadecadienoate	CCCCC\\C=C/C\\C=C/CCCCCCCC([O-])=O	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-	(Z,Z)-9,12-octadecadienoic acid, ion(1-)	cis-Delta(9,12)-octadecadienoate	cis,cis-linoleate	C18H31O2	OYHQOLUKZRVURQ-HZJYTTRNSA-M	279.43754	(9Z,12Z)-9,12-octadecadienoic acid, ion(1-)	(9Z,12Z)-octadecadienoate	linoleic acid, ion(1-)		chebi:25626		beilstein	4139597;	;kegg	C01595;	;formula	C18H31O2;	;gmelin	667201;	;cas	1509-85-9;	;reaxys	4139597;	;metacyc	LINOLEIC_ACID
chebi:99385				N-(cyclohexylmethyl)-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(1-methyl-4-imidazolyl)sulfonylamino]-2-oxanyl]acetamide		428.548	CN1C=C(N=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCC3CCCCC3	VHNINRJVEBHVBF-GVDBMIGSSA-N	C19H32N4O5S	InChI=1S/C19H32N4O5S/c1-23-11-19(21-13-23)29(26,27)22-16-8-7-15(28-17(16)12-24)9-18(25)20-10-14-5-3-2-4-6-14/h11,13-17,22,24H,2-10,12H2,1H3,(H,20,25)/t15-,16+,17+/m0/s1				lincs	LSM-10764;	;formula	C19H32N4O5S
chebi:19593				2-hydroxy-1-phenanthryl beta-D-glucopyranoside		2-Hydroxy-1-phenanthryl-beta-D-glucopyranoside	372.36860	OC[C@H]1O[C@@H](Oc2c(O)ccc3c2ccc2ccccc32)[C@H](O)[C@@H](O)[C@@H]1O	C20H20O7	RZPVCCLYHPVIAO-NUABRCLCSA-N	2-hydroxyphenanthren-1-yl beta-D-glucopyranoside	InChI=1S/C20H20O7/c21-9-15-16(23)17(24)18(25)20(26-15)27-19-13-6-5-10-3-1-2-4-11(10)12(13)7-8-14(19)22/h1-8,15-18,20-25H,9H2/t15-,16-,17+,18-,20+/m1/s1		chebi:25963		um-bbd_compid	c0547;	;formula	C20H20O7
chebi:102031				(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[2-(1-pyrrolidinyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		585.762	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCCN5CCCC5	InChI=1S/C33H39N5O3S/c1-33(2,3)42(41)38-22-27-20-28(32(40)35-13-16-37-14-4-5-15-37)36-31(30(27)29(38)12-17-39)26-11-7-10-25(19-26)24-9-6-8-23(18-24)21-34/h6-11,18-20,29,39H,4-5,12-17,22H2,1-3H3,(H,35,40)/t29-,42-/m1/s1	RNFNRXMTASYMQO-LIIBOVGXSA-N	C33H39N5O3S		chebi:18379		lincs	LSM-13391;	;formula	C33H39N5O3S
chebi:25235				monomethoxybenzene		monomethoxybenzenes		chebi:51683		formula	
chebi:126730				(2R)-2-[(4R,5R)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		MAQXNBBOUPRBOV-YPCDYVTLSA-N	InChI=1S/C27H33N3O4S/c1-20-16-30(21(2)19-31)35(32,33)27-10-9-24(23-11-13-28-14-12-23)15-25(27)34-26(20)18-29(3)17-22-7-5-4-6-8-22/h4-15,20-21,26,31H,16-19H2,1-3H3/t20-,21-,26+/m1/s1	495.636	C27H33N3O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO				lincs	LSM-38293;	;formula	C27H33N3O4S
chebi:28512		chebi:7235	chebi:21648		N-Acyl-L-citrulline		N-acyl-L-citrulline	NC(=O)NCCC[C@H](NC([*])=O)C(O)=O	202.188	N-Acyl-L-citrulline	C7H12N3O4R		chebi:21644	chebi:23324		kegg	C02851;	;formula	C7H12N3O4R
chebi:118469				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(phenylmethyl)-1-triazolyl]ethyl]-3-oxanyl]-2-pyridinecarboxamide		C1C[C@H]([C@@H](O[C@H]1CCN2C=C(N=N2)CC3=CC=CC=C3)CO)NC(=O)C4=CC=CC=N4	421.493	C23H27N5O3	GMABBLNRVHCWFG-SJBKTWHCSA-N	InChI=1S/C23H27N5O3/c29-16-22-20(25-23(30)21-8-4-5-12-24-21)10-9-19(31-22)11-13-28-15-18(26-27-28)14-17-6-2-1-3-7-17/h1-8,12,15,19-20,22,29H,9-11,13-14,16H2,(H,25,30)/t19-,20-,22+/m1/s1				lincs	LSM-29918;	;formula	C23H27N5O3
chebi:37636		chebi:465	chebi:18831		(alpha-D-mannosyl)7-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol		(alpha-D-mannosyl)7beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol	(alpha-D-Mannosyl)7-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol		chebi:18341		kegg	C05867
chebi:90460				phosphatidylcholine (18:0/20:2)		C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*	PC 18:0/20:2	311.226	phosphatidylcholine 18:0/20:2	C10H18NO8P	PC(18:0/20:2)		chebi:57643		formula	C10H18NO8P
chebi:72899				cardiolipin 72:7(2-)		CL 72:7	C81H142O17P2		chebi:62237		pmid	18373617	18454555	16449763	18703489;	;formula	C81H142O17P2
chebi:91521				N-[(1-ethyl-3-pyrrolidinyl)methyl]-2-methoxy-5-sulfamoylbenzamide		341.427	InChI=1S/C15H23N3O4S/c1-3-18-7-6-11(10-18)9-17-15(19)13-8-12(23(16,20)21)4-5-14(13)22-2/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,17,19)(H2,16,20,21)	CCN1CCC(C1)CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC	IAGQNKXBDXVWPR-UHFFFAOYSA-N	C15H23N3O4S		chebi:35358		lincs	LSM-1307;	;formula	C15H23N3O4S
chebi:81915				Diphenamid		CN(C)C(=O)C(c1ccccc1)c1ccccc1	C16H17NO	InChI=1S/C16H17NO/c1-17(2)16(18)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,1-2H3	239.31230	QAHFOPIILNICLA-UHFFFAOYSA-N				cas	957-51-7;	;kegg	C18722;	;formula	C16H17NO
chebi:21839				N(4)-methylcytosine		N(4)-Methylcytosine	125.12860	C5H7N3O	PJKKQFAEFWCNAQ-UHFFFAOYSA-N	InChI=1S/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)	CNc1cc[nH]c(=O)n1	4-methylamino-1H-pyrimidin-2-one	4-(methylamino)pyrimidin-2(1H)-one				cas	6220-47-9;	;reaxys	115722;	;formula	C5H7N3O;	;pmid	22770225
chebi:99589				LSM-10968		C23H31N3O4	CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CCCC4)[C@@H]1N2C(=O)CC)CO	FTXRYBFBPIDHAK-LMQGHGSNSA-N	InChI=1S/C23H31N3O4/c1-3-11-24-22(29)20-16(13-27)18-12-25-17(21(20)26(18)19(28)4-2)10-9-15(23(25)30)14-7-5-6-8-14/h7,9-10,16,18,20-21,27H,3-6,8,11-13H2,1-2H3,(H,24,29)/t16-,18-,20+,21+/m1/s1	413.511		chebi:46770		lincs	LSM-10968;	;formula	C23H31N3O4
chebi:97132				N-[(4S,7S,8R)-5-[(4-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H32FN3O5/c1-16-13-30(25(32)19-6-8-20(27)9-7-19)17(2)15-35-23-11-10-21(28-18(3)31)12-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,31)/t16-,17-,24-/m0/s1	485.549	C26H32FN3O5	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=C(C=C3)F	OZIBRDAYFOJMNO-UAVUOLJFSA-N		chebi:24995		lincs	LSM-8511;	;formula	C26H32FN3O5
chebi:104359				1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		498.619	InChI=1S/C26H38N6O4/c1-17(2)29-26(34)30-21-7-8-23-22(9-21)25(33)31(5)14-24(35-6)18(3)12-32(19(4)15-36-23)13-20-10-27-16-28-11-20/h7-11,16-19,24H,12-15H2,1-6H3,(H2,29,30,34)/t18-,19-,24-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3	C26H38N6O4	DRUGZYWRQAVALM-JXQFQVJHSA-N		chebi:24995		lincs	LSM-15724;	;formula	C26H38N6O4
chebi:98868				1-[(2R,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C25H33ClF3N3O3	NINYSMYJRLQSCV-PNCHPQGNSA-N	C[C@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@H](CN(C)C(=O)NC2=CC=C(C=C2)C(F)(F)F)OC	InChI=1S/C25H33ClF3N3O3/c1-17(13-32(18(2)16-33)14-19-7-5-6-8-22(19)26)23(35-4)15-31(3)24(34)30-21-11-9-20(10-12-21)25(27,28)29/h5-12,17-18,23,33H,13-16H2,1-4H3,(H,30,34)/t17-,18-,23+/m1/s1	515.997				lincs	LSM-10247;	;formula	C25H33ClF3N3O3
chebi:118064				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		C1COCCC1C(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	InChI=1S/C26H30N2O5/c29-17-24-23(28-26(31)20-12-14-32-15-13-20)11-10-22(33-24)16-25(30)27-21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-11,20,22-24,29H,12-17H2,(H,27,30)(H,28,31)/t22-,23+,24+/m1/s1	YALXHXGZPIMCNA-SGNDLWITSA-N	C26H30N2O5	450.528				lincs	LSM-29513;	;formula	C26H30N2O5
chebi:72429				phosphatidylcholine 46:1		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC 46:1	PC(46:1)	phosphatidylcholine(46:1)	C54H106NO8P	GPCho(46:1)		chebi:57643		formula	C54H106NO8P
chebi:16302		chebi:728	chebi:19120	chebi:11310	chebi:11312		11-cis-retinol		11-cis-Retinol	286.45160	C20H30O	FPIPGXGPPPQFEQ-IOUUIBBYSA-N	CC(/C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C\\CO	(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol	11-cis-retinol	InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6-,12-11+,16-8+,17-13+		chebi:50211		cas	22737-96-8;	;kegg	C00899;	;formula	C20H30O;	;lipid_maps_instance	LMPR01090005
chebi:130217				LSM-41766		InChI=1S/C23H31N3O5/c1-25-13-11-17-9-10-19(29-3)20(31-17)15-30-22-16(14-24)6-4-7-18(22)23(28)26(2)12-5-8-21(25)27/h4,6-7,17,19-20H,5,8-13,15H2,1-3H3/t17-,19+,20+/m0/s1	CN1CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC	KLTTUROVXNDFDZ-DFQSSKMNSA-N	C23H31N3O5	429.510		chebi:24995		lincs	LSM-41766;	;formula	C23H31N3O5
chebi:57770				trans-caffeate		trans-caffeate(1-)	(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	QAIPRVGONGVQAS-DUXPYHPUSA-M	Oc1ccc(\\C=C\\C([O-])=O)cc1O	179.14950	trans-caffeate	3,4-dihydroxy-trans-cinnamate	trans-caffeate anion	(2E)-3-(3,4-dihydroxyphenyl)acrylate	C9H7O4	InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2+		chebi:36059		beilstein	8986917;	;gmelin	1824843;	;formula	C9H7O4
chebi:94570				LSM-5443		APKFDSVGJQXUKY-UAKIWQTCSA-N	C47H73NO17	924.081	C[C@H]1C=CC=CC=CC=CC=CC=CC=C[C@@H](C[C@@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O	InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38+,40+,41-,42+,43+,44-,46-,47+/m0/s1				lincs	LSM-5443;	;formula	C47H73NO17
chebi:80667				4'-O-Methylnorbelladine		273.32700	C16H19NO3	COc1ccc(CNCCc2ccc(O)cc2)cc1O	SDLILULALIDNSO-UHFFFAOYSA-N	InChI=1S/C16H19NO3/c1-20-16-7-4-13(10-15(16)19)11-17-9-8-12-2-5-14(18)6-3-12/h2-7,10,17-19H,8-9,11H2,1H3				kegg	C16702;	;formula	C16H19NO3
chebi:131064				[(3aS,4R,9bR)-8-(1-cyclohexenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone		CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CCCCC4)C(=O)C5CCCC5)CO	ZEXPUDQWFJLGCR-FGCOXFRFSA-N	InChI=1S/C25H34N2O2/c1-26-22-12-11-19(17-7-3-2-4-8-17)15-21(22)24-20(23(26)16-28)13-14-27(24)25(29)18-9-5-6-10-18/h7,11-12,15,18,20,23-24,28H,2-6,8-10,13-14,16H2,1H3/t20-,23+,24-/m1/s1	394.551	C25H34N2O2				lincs	LSM-42612;	;formula	C25H34N2O2
chebi:67688				(-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-acetoxy-5,6-epoxylathyr-12-en-15-ol-14-one		InChI=1S/C22H32O5/c1-11-9-15-14(20(15,4)5)7-8-21(6)19(27-21)16-17(26-13(3)23)12(2)10-22(16,25)18(11)24/h9,12,14-17,19,25H,7-8,10H2,1-6H3/b11-9+/t12-,14-,15+,16+,17-,19+,21+,22+/m0/s1	C[C@H]1C[C@@]2(O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\\C=C(C)\\C2=O)C3(C)C)[C@H]1OC(C)=O	UYGFMYCDFZUFFD-YCYMDWBLSA-N	(1aR,1bR,2S,3S,4aR,6E,7aR,8aS,10aR)-4a-hydroxy-3,6,8,8,10a-pentamethyl-5-oxo-1b,2,3,4,4a,5,7a,8,8a,9,10,10a-dodecahydro-1aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-2-yl acetate	376.48650	C22H32O5		chebi:32955	chebi:47622		reaxys	21556520;	;formula	C22H32O5;	;pmid	21534583
chebi:67433				10-acetoxy-8-hydroxy-9-O-angeloylthmol		3-Acetoxy-2-hydroxy-2-(2-hydroxy-4-methylphenyl)propyl (2Z)-2-methyl-2-butenoate	QFYNDCRFXVUINR-XGICHPGQSA-N	C17H22O6	322.35300	C\\C=C(\\C)C(=O)OCC(O)(COC(C)=O)c1ccc(C)cc1O	InChI=1S/C17H22O6/c1-5-12(3)16(20)23-10-17(21,9-22-13(4)18)14-7-6-11(2)8-15(14)19/h5-8,19,21H,9-10H2,1-4H3/b12-5-				pmid	21391659;	;formula	C17H22O6
chebi:131004				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide		IGUFQSLVAOYZBL-YHJOQWEYSA-N	InChI=1S/C36H41F3N4O4/c1-23-18-43(24(2)22-44)35(46)17-26-15-29(40-34(45)16-27-20-42(4)31-8-6-5-7-30(27)31)13-14-32(26)47-33(23)21-41(3)19-25-9-11-28(12-10-25)36(37,38)39/h5-15,20,23-24,33,44H,16-19,21-22H2,1-4H3,(H,40,45)/t23-,24-,33+/m0/s1	650.732	C36H41F3N4O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)CC5=CC=C(C=C5)C(F)(F)F)[C@@H](C)CO				lincs	LSM-42552;	;formula	C36H41F3N4O4
chebi:121007				2,6-diphenyl-7-pyrazolo[1,5-a]pyrimidinamine		InChI=1S/C18H14N4/c19-18-15(13-7-3-1-4-8-13)12-20-17-11-16(21-22(17)18)14-9-5-2-6-10-14/h1-12H,19H2	286.331	LZGYTCYRPUXDRI-UHFFFAOYSA-N	C18H14N4	C1=CC=C(C=C1)C2=NN3C(=C2)N=CC(=C3N)C4=CC=CC=C4				lincs	LSM-32450;	;formula	C18H14N4
chebi:101001				4-[4-[(2R,3S,4R)-2-cyano-4-(hydroxymethyl)-1-methylsulfonyl-3-azetidinyl]phenyl]-N,N-dimethylbenzamide		DINYZOMRIFESDL-UFYCRDLUSA-N	C21H23N3O4S	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@H]3C#N)S(=O)(=O)C)CO	InChI=1S/C21H23N3O4S/c1-23(2)21(26)17-10-6-15(7-11-17)14-4-8-16(9-5-14)20-18(12-22)24(19(20)13-25)29(3,27)28/h4-11,18-20,25H,13H2,1-3H3/t18-,19-,20-/m0/s1	413.492				lincs	LSM-12374;	;formula	C21H23N3O4S
chebi:131553				3'-L-asparaginyl-AMP		461.324	3'-O-L-asparaginyladenosine 5'-(dihydrogen phosphate)	3'-O-asparaginyl-AMP	3'-O-L-asparaginyl-AMP	YDJHJCXYZGIQQC-VWJPMABRSA-N	C14H20N7O9P	InChI=1S/C14H20N7O9P/c15-5(1-7(16)22)14(24)30-10-6(2-28-31(25,26)27)29-13(9(10)23)21-4-20-8-11(17)18-3-19-12(8)21/h3-6,9-10,13,23H,1-2,15H2,(H2,16,22)(H2,17,18,19)(H2,25,26,27)/t5-,6+,9+,10+,13+/m0/s1	NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CC(=O)N)[C@H]3O	3'-O-L-asparaginyladenosine 5'-monophosphate	3'-asparaginyl-AMP		chebi:37096	chebi:46874		formula	C14H20N7O9P
chebi:132021				S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine(2-)		(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-26-oxocholestan-26-yl]sulfanyl}ethyl)amino]propyl}amino)butyl phosphate	trihydroxycoprostanoyl-4'-phosphopantetheine(2-)	InChI=1S/C38H67N2O11PS/c1-22(26-10-11-27-32-28(20-30(43)38(26,27)6)37(5)14-12-25(41)18-24(37)19-29(32)42)8-7-9-23(2)35(47)53-17-16-39-31(44)13-15-40-34(46)33(45)36(3,4)21-51-52(48,49)50/h22-30,32-33,41-43,45H,7-21H2,1-6H3,(H,39,44)(H,40,46)(H2,48,49,50)/p-2/t22-,23?,24+,25-,26-,27+,28+,29-,30+,32+,33+,37+,38-/m1/s1	S-(3,7,12-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine(2-)	S-trihydroxycoprostanoyl-4'-phosphopantetheine(2-)	FIWSQOCVKNESKS-JWGNTNLOSA-L	788.971	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-4'-phosphopantetheine	C(SCCNC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)(=O)C(CCC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@](C[C@@H]2O)([C@@]4([C@@](C[C@@H](CC4)O)(C[C@H]3O)[H])C)[H])[H])(CC1)[H])C)[H])C)C	3,7,12-trihydroxy-5beta-cholestan-26-oyl-4'-phosphopantetheine(2-)	C38H65N2O11PS		chebi:132023		pmid	18799520;	;formula	C38H65N2O11PS
chebi:36790				benzofuran		C8H6O	benzofuran				drugbank	DB04179;	;formula	C8H6O
chebi:89668				PC(16:1(9Z)/P-18:1(9Z))		Phosphatidylcholine(16:1w7/18:1w9)	PC(34:2)	Phosphatidylcholine(34:2)	UMCQOQMEDBTSBS-YJTQHARMSA-N	GPCho(16:1w7/18:1w9)	PC aa C34:2	GPCho(16:1/18:1)	[2-({3-[(9Z)-hexadec-9-enoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	PC(16:1n7/18:1n9)	Lecithin	Phosphatidylcholine(16:1/18:1)	742.062	InChI=1S/C42H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-41(40-50-51(45,46)49-38-36-43(3,4)5)39-48-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h17,19-21,34,37,41H,6-16,18,22-33,35-36,38-40H2,1-5H3/b19-17-,21-20-,37-34-	PC(16:1w7/18:1w9)	C42H80NO7P	PC(16:1/18:1)	1-Palmitoleoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphocholine	C(C(COC(CCCCCCC/C=C\\CCCCCC)=O)O/C=C\\CCCCCC/C=C\\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	GPCho(34:2)	Phosphatidylcholine(16:1n7/18:1n9)	GPCho(16:1n7/18:1n9)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08030;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H80NO7P;	;pmid	24023812
chebi:61827				beta-melibiose		C12H22O11	Galalpha1-6Glcbeta	6-O-alpha-D-galactopyranosyl-beta-D-glucopyranose	alpha-D-galactopyranosyl-(1->6)-beta-D-glucopyranose	InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1	OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	alpha-D-Galp-(1->6)-beta-D-Glcp	Gala1-6Glcb	O(6)-alpha-D-galactopyranosyl-beta-D-glucopyranose	342.29650	DLRVVLDZNNYCBX-ZZFZYMBESA-N	Gal-alpha1-6-Glc-beta		chebi:28053		pmid	12626386	19443021	25568069;	;formula	C12H22O11;	;reaxys	90862
chebi:32116				Sanguilutine		Sanguilutine	QXVJDCUNQFSDBQ-UHFFFAOYSA-N	C23H24NO5	InChI=1S/C23H24NO5/c1-24-12-16-21(19(27-4)11-20(28-5)23(16)29-6)14-8-7-13-9-17(25-2)18(26-3)10-15(13)22(14)24/h7-12H,1-6H3/q+1	394.441	COc1cc(OC)c2c(c[n+](C)c3c4cc(OC)c(OC)cc4ccc23)c1OC				kegg	C12228;	;formula	C23H24NO5
chebi:4705				double-stranded DNA		C10H17O8PR2(C5H8O5PR)n.C10H17O7PR2(C5H8O6PR)n	Double-stranded DNA		chebi:16991		kegg	C00434;	;formula	C10H17O8PR2(C5H8O5PR)n.C10H17O7PR2(C5H8O6PR)n
chebi:30859		chebi:25127	chebi:6655		3-maleylpyruvic acid		(2Z)-4,6-dioxohept-2-enedioic acid	OC(=O)\\C=C/C(=O)CC(=O)C(O)=O	InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1-	186.11894	Maleylpyruvic acid	Maleylpyruvate	AZCFLHZUFANAOR-UPHRSURJSA-N	C7H6O6		chebi:67265	chebi:47940		beilstein	1725756;	;kegg	C02167;	;formula	C7H6O6
chebi:9365				Surinamensin		388.455	COc1cc(ccc1O[C@H](C)[C@H](O)c1cc(OC)c(OC)c(OC)c1)\\C=C\\C	C22H28O6	InChI=1S/C22H28O6/c1-7-8-15-9-10-17(18(11-15)24-3)28-14(2)21(23)16-12-19(25-4)22(27-6)20(13-16)26-5/h7-14,21,23H,1-6H3/b8-7+/t14-,21+/m1/s1	LNEPYGTUEWFPKT-BUNWUOFNSA-N	Surinamensin				cas	68143-82-8;	;kegg	C10888;	;knapsack	C00002630;	;formula	C22H28O6
chebi:58636				2-hydroxy-2,3-dihydrogenistein-7-olate		C15H11O6	UQOJAGBSKPHQOG-UHFFFAOYSA-M	InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)12-14(19)13-10(18)5-9(17)6-11(13)21-15(12)20/h1-6,12,15-18,20H/p-1	287.24420	2,5-dihydroxy-3-(4-hydroxyphenyl)-4-oxochroman-7-olate	OC1Oc2cc([O-])cc(O)c2C(=O)C1c1ccc(O)cc1				metacyc	CPD-3161;	;formula	C15H11O6
chebi:30260		chebi:34661	chebi:23504	chebi:21697		cyromazine		Trigard	Nc1nc(N)nc(NC2CC2)n1	Cyclopropylmelamine	LVQDKIWDGQRHTE-UHFFFAOYSA-N	N-cyclopropylmelamine	N-cyclopropyl-1,3,5-triazine-2,4,6-triamine	C6H10N6	N(2)-cyclopropyl-1,3,5-triazine-2,4,6-triamine	166.18404	Larvadex	2,4-diamino-6-(cyclopropylamino)-s-triazine	Cyromazine	InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)	2-Cyclopropylamino-4,6-diamino-s-triazine	Vetrazin				cas	66215-27-8;	;pdbechem	AX3;	;kegg	C14147	D07767;	;formula	C6H10N6;	;um-bbd_compid	c0257;	;beilstein	882879
chebi:47186				(5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2(5H)-one		[H]OC1=C(C(=O)OC\\1=C(\\[H])c1c([H])c([H])c([H])c2c([H])c([H])c([H])c([H])c12)c1c([H])c([H])c(Cl)c([H])c1[H]	(5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2(5H)-one	PLGHLEBIWUQEPR-PDGQHHTCSA-N	(5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLENE)FURAN-2(5H)-ONE	348.77882	InChI=1S/C21H13ClO3/c22-16-10-8-14(9-11-16)19-20(23)18(25-21(19)24)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-12,23H/b18-12-	C21H13ClO3		chebi:50523		pdbechem	973;	;formula	C21H13ClO3
chebi:61056				distearoyl phosphatidylglycerol		phosphoric acid mono-(2,3-bis-stearoyloxy-propyl ester)	distearoylphoshatidylglycerol	dioctanoylphosphatididylglycerol	779.07620	DSPG	FVJZSBGHRPJMMA-UHFFFAOYSA-N	1,2-di-O-stearoyl-rac-3-glycerophosphate	Distearoyl ppg	Octadecanoic acid, 1-((((2,3-dihydroxypropoxy)hydroxyphosphinyl)oxy)methyl)-1,2-ethanediyl ester	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC	InChI=1S/C42H83O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,47,48)	18:0 PG	3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}propane-1,2-diyl dioctadecanoate	C18:0 PG	1,2-di-O-octadecanoyl-rac-3-glycerophosphate	C42H83O10P		chebi:17517		cas	4537-78-4;	;pmid	1694860;	;formula	C42H83O10P;	;reaxys	1811267
chebi:98607				1-cyclohexyl-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]urea		381.467	RNIDAHWWXILMTD-YESZJQIVSA-N	C1CCC(CC1)NC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)N3CCOCC3	InChI=1S/C19H31N3O5/c23-13-17-16(21-19(25)20-14-4-2-1-3-5-14)7-6-15(27-17)12-18(24)22-8-10-26-11-9-22/h6-7,14-17,23H,1-5,8-13H2,(H2,20,21,25)/t15-,16-,17+/m0/s1	C19H31N3O5				lincs	LSM-9986;	;formula	C19H31N3O5
chebi:91731				7-hydroxyimino-N-phenyl-1,7a-dihydrocyclopropa[b][1]benzopyran-1a-carboxamide		InChI=1S/C17H14N2O3/c20-16(18-11-6-2-1-3-7-11)17-10-13(17)15(19-21)12-8-4-5-9-14(12)22-17/h1-9,13,21H,10H2,(H,18,20)	FPXPIEZPAXSELW-UHFFFAOYSA-N	294.305	C1C2C1(OC3=CC=CC=C3C2=NO)C(=O)NC4=CC=CC=C4	C17H14N2O3				lincs	LSM-1591;	;formula	C17H14N2O3
chebi:28996		chebi:8220	chebi:26138		pinocarvone		CC1(C)C2CC1C(=C)C(=O)C2	2(10)-pinen-3-one	C10H14O	(1)-2(10)-pinen-3-one	InChI=1S/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3	TZDMGBLPGZXHJI-UHFFFAOYSA-N	pina-2(10)-ene-3-one	150.21760	6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one				kegg	C09884;	;formula	C10H14O;	;lipid_maps_instance	LMPR0102090023;	;cas	30460-92-5;	;reaxys	2041834;	;knapsack	C00003053
chebi:69486				(+)-Ganodone		HNNFEKOVKSPWLT-UHFFFAOYSA-N	C18H16O6	InChI=1S/C18H16O6/c1-9(19)12-4-3-11(7-15(12)21)23-17-8-14-16(24-17)6-5-13(10(2)20)18(14)22/h3-7,17,21-22H,8H2,1-2H3	CC(=O)c1ccc(OC2Cc3c(O2)ccc(C(C)=O)c3O)cc1O	328.31600				pmid	21939217;	;formula	C18H16O6
chebi:68292				inumakoic acid		AATAEFKOGVRLNH-UXPWSPDFSA-N	[H][C@@]12CCc3c(ccc(O)c3[C@@]1(C)CCC[C@]2(C)C(O)=O)C(C)C	C20H28O3	11-hydroxy-14-(propan-2-yl)podocarpa-8,11,13-trien-16-oic acid	InChI=1S/C20H28O3/c1-12(2)13-6-8-15(21)17-14(13)7-9-16-19(17,3)10-5-11-20(16,4)18(22)23/h6,8,12,16,21H,5,7,9-11H2,1-4H3,(H,22,23)/t16-,19+,20+/m1/s1	316.43450		chebi:25384		pmid	21306129;	;formula	C20H28O3;	;reaxys	21394582
chebi:109292				5-[[[4-(4-fluorophenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole		C1=CC=C(C=C1)CC2=NN=C(N2C3=CC=C(C=C3)F)SCC4=NC(=NO4)C5=CC=CS5	WKPFOSNUERXNOJ-UHFFFAOYSA-N	449.527	C22H16FN5OS2	InChI=1S/C22H16FN5OS2/c23-16-8-10-17(11-9-16)28-19(13-15-5-2-1-3-6-15)25-26-22(28)31-14-20-24-21(27-29-20)18-7-4-12-30-18/h1-12H,13-14H2				lincs	LSM-20690;	;formula	C22H16FN5OS2
chebi:107079				5-amino-4-[4-(4-chlorophenyl)-2-thiazolyl]-1-pentyl-2H-pyrrol-3-one		IBIDRLGSBRAGCB-UHFFFAOYSA-N	361.891	CCCCCN1CC(=O)C(=C1N)C2=NC(=CS2)C3=CC=C(C=C3)Cl	InChI=1S/C18H20ClN3OS/c1-2-3-4-9-22-10-15(23)16(17(22)20)18-21-14(11-24-18)12-5-7-13(19)8-6-12/h5-8,11H,2-4,9-10,20H2,1H3	C18H20ClN3OS				lincs	LSM-18433;	;formula	C18H20ClN3OS
chebi:97549				2-[(1R,3S,4aS,9aR)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		GQLDDSCVBIFPRR-PZMSFCMUSA-N	C23H28N2O7S	476.545	InChI=1S/C23H28N2O7S/c1-30-10-9-24-22(27)13-16-12-19-18-11-15(25-33(28,29)17-5-3-2-4-6-17)7-8-20(18)32-23(19)21(14-26)31-16/h2-8,11,16,19,21,23,25-26H,9-10,12-14H2,1H3,(H,24,27)/t16-,19-,21+,23+/m0/s1	COCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4		chebi:35358		lincs	LSM-8928;	;formula	C23H28N2O7S
chebi:40629				6-\{4-[(4-ethylpiperazin-1-yl)methyl]phenyl\}-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine		OONFNUWBHFSNBT-HXUWFJFHSA-N	6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine	C27H32N6	[H]N(c1nc([H])nc2n([H])c(c([H])c12)-c1c([H])c([H])c(c([H])c1[H])C([H])([H])N1C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H])[C@@]([H])(c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])[H]	440.58342	InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1				pdbechem	AEE;	;formula	C27H32N6
chebi:91399				N-[5-[(5-tert-butyl-2-oxazolyl)methylthio]-2-thiazolyl]-4-piperidinecarboxamide		380.531	OUSFTKFNBAZUKL-UHFFFAOYSA-N	InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)	C17H24N4O2S2	CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)NC(=O)C3CCNCC3		chebi:48592		lincs	LSM-1132;	;formula	C17H24N4O2S2
chebi:17720		chebi:872	chebi:11417	chebi:19306		2,3-bisphospho-D-glyceric acid		2,3-Disphospho-D-glycerate	2,3-bisphospho-D-glyceric acid	2,3-disphospho-D-glycerate	Glyceric acid bis(dihydrogen phosphate)	DPG	OC(=O)[C@@H](COP(O)(O)=O)OP(O)(O)=O	Glyceric acid diphosphate	InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1	2,3-BPG	266.03714	(2R)-2,3-bis(phosphonooxy)propanoic acid	2,3-Bisphosphoglyceric acid	C3H8O10P2	D-Greenwald ester	XOHUEYCVLUUEJJ-UWTATZPHSA-N	2,3-diphosphoglyceric acid	2,3-Bisphospho-D-glycerate	2,3-bisphospho-D-glycerate		chebi:28907		pdbechem	DG2;	;kegg	C01159;	;hmdb	HMDB01294;	;formula	C3H8O10P2;	;cas	138-81-8;	;reaxys	1729440;	;pmid	625775	15882454	3702645	7308813	7376803	2111310	9708696	8735521	1257232	685194;	;metacyc	23-DIPHOSPHOGLYCERATE
chebi:89744				Dihydro-5-propyl-2(3H)-furanone		InChI=1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3	4-Hydroxyheptanoic acid, gamma-lactone	Heptan-4-olide	5-Propyl-tetrahydro-furan-2-one	(+/-)-4-Heptanolide	(+/-)-Dihydro-5-propyl-2(3H)-furanone	128.169	gamma-Heptanolactone	CCCC1CCC(O1)=O	C7H12O2	(+/-)-gamma-propyl-gamma-butyrolactone	1,4-Heptanolide	4-Propyl-4-hydroxybutanoic acid lactone	Heptanolide-4,1	gamma-Heptalactone	5-propyloxolan-2-one	Dihydro-5-propyl-2(3H)-Furanone	gamma-Propiobutyrolactone	VLSVVMPLPMNWBH-UHFFFAOYSA-N	gamma-Propyl-gamma-butyrolactone		chebi:25000		cas	57129-71-2;	;hmdb	HMDB31681;	;pmid	17314143	20809147;	;formula	C7H12O2
chebi:122844				N-[(1S,3S,4aS,9aR)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		OGUMJARTEHRGNP-IFPZXYOKSA-N	C27H26FN3O5	InChI=1S/C27H26FN3O5/c28-18-5-1-3-16(9-18)13-30-25(33)12-20-11-22-21-10-19(31-27(34)17-4-2-8-29-14-17)6-7-23(21)36-26(22)24(15-32)35-20/h1-10,14,20,22,24,26,32H,11-13,15H2,(H,30,33)(H,31,34)/t20-,22-,24-,26+/m0/s1	491.512	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC5=CC(=CC=C5)F				lincs	LSM-34287;	;formula	C27H26FN3O5
chebi:127022				N-[[(3S,9S,10R)-16-(benzenesulfonamido)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	671.770	InChI=1S/C32H44F3N3O7S/c1-22-19-38(23(2)21-39)31(41)27-18-25(36-46(42,43)26-11-6-5-7-12-26)13-14-28(27)45-24(3)10-8-9-17-44-29(22)20-37(4)30(40)15-16-32(33,34)35/h5-7,11-14,18,22-24,29,36,39H,8-10,15-17,19-21H2,1-4H3/t22-,23-,24+,29-/m1/s1	C32H44F3N3O7S	QYHFPUZBYVVXLB-IDCDSMMUSA-N		chebi:24995		lincs	LSM-38585;	;formula	C32H44F3N3O7S
chebi:64144				1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine maleate		1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidinium (2Z)-3-carboxyacrylate	BTCP maleate	415.54600	1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine (2Z)-but-2-enedioate	AMTYJSWZECGJOO-BTJKTKAUSA-N	InChI=1S/C19H25NS.C4H4O4/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18;5-3(6)1-2-4(7)8/h3-4,9-10,15H,1-2,5-8,11-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-	OC(=O)\\C=C/C(O)=O.C1CCN(CC1)C1(CCCCC1)c1cc2ccccc2s1	C23H29NO4S				formula	C23H29NO4S
chebi:94588				LSM-5488		435.493	C21H25NO7S	POSHWWRILMRTTE-UHFFFAOYSA-N	InChI=1S/C21H25NO7S/c1-26-16-12-20(28-3)17(21(13-16)29-4)7-10-30(24,25)14-15-5-6-19(27-2)18(11-15)22-8-9-23/h5-7,9-13,22H,8,14H2,1-4H3	COC1=C(C=C(C=C1)CS(=O)(=O)C=CC2=C(C=C(C=C2OC)OC)OC)NCC=O		chebi:35618		lincs	LSM-5488;	;formula	C21H25NO7S
chebi:64780				L-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion		C4H6N2O2S	(4R)-2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate	InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)/t2-/m0/s1	VHPXSBIFWDAFMB-REOHCLBHSA-N	NC1=[NH+][C@@H](CS1)C([O-])=O	146.16800		chebi:64779		reaxys	82359;	;formula	C4H6N2O2S;	;pmid	22350333
chebi:105614				3-[[1-(3-chlorophenyl)-3-methyl-5-oxo-4-pyrazolylidene]methylamino]-2-methyl-4-quinazolinone		C20H16ClN5O2	393.827	CC1=NN(C(=O)C1=CNN2C(=NC3=CC=CC=C3C2=O)C)C4=CC(=CC=C4)Cl	NGTXHWMDHFIQIN-UHFFFAOYSA-N	InChI=1S/C20H16ClN5O2/c1-12-17(20(28)26(24-12)15-7-5-6-14(21)10-15)11-22-25-13(2)23-18-9-4-3-8-16(18)19(25)27/h3-11,22H,1-2H3				lincs	LSM-16977;	;formula	C20H16ClN5O2
chebi:109232				N-[2-[(3-chloroanilino)-oxomethoxy]ethyl]carbamic acid propan-2-yl ester		InChI=1S/C13H17ClN2O4/c1-9(2)20-12(17)15-6-7-19-13(18)16-11-5-3-4-10(14)8-11/h3-5,8-9H,6-7H2,1-2H3,(H,15,17)(H,16,18)	300.739	CC(C)OC(=O)NCCOC(=O)NC1=CC(=CC=C1)Cl	C13H17ClN2O4	FHLOMVFBBXBFMS-UHFFFAOYSA-N		chebi:23003		lincs	LSM-20629;	;formula	C13H17ClN2O4
chebi:92667				N-[9-chloro-2-(2-furanyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-phenylacetamide		TWWFAXQOKNBUCR-UHFFFAOYSA-N	C21H14ClN5O2	403.822	C1=CC=C(C=C1)CC(=O)NC2=NC3=C(C=C(C=C3)Cl)C4=NC(=NN42)C5=CC=CO5	InChI=1S/C21H14ClN5O2/c22-14-8-9-16-15(12-14)20-25-19(17-7-4-10-29-17)26-27(20)21(23-16)24-18(28)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,23,24,28)				lincs	LSM-2834;	;formula	C21H14ClN5O2
chebi:110237				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		InChI=1S/C23H28N2O7S/c1-30-16-6-3-14(4-7-16)12-24-22(27)11-17-10-19-18-9-15(25-33(2,28)29)5-8-20(18)32-23(19)21(13-26)31-17/h3-9,17,19,21,23,25-26H,10-13H2,1-2H3,(H,24,27)/t17-,19-,21-,23+/m1/s1	C23H28N2O7S	476.545	COC1=CC=C(C=C1)CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C	QYXXDFPSNSEWLS-LHWDRQQYSA-N		chebi:35358		lincs	LSM-21686;	;formula	C23H28N2O7S
chebi:74337				D-asparagine zwitterion		132.11790	D-asparagine	NC(=O)C[C@@H]([NH3+])C([O-])=O	C4H8N2O3	(2R)-4-amino-2-azaniumyl-4-oxobutanoate	(2R)-4-amino-2-ammonio-4-oxobutanoate	InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1	DCXYFEDJOCDNAF-UWTATZPHSA-N		chebi:59871		formula	C4H8N2O3
chebi:122759				1-(3-methoxyphenyl)-3-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		XDWPDFGHDYXRAH-YTZAWJCFSA-N	484.589	C26H36N4O5	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C26H36N4O5/c1-17-14-29(3)18(2)16-35-23-11-10-20(13-22(23)25(31)30(4)15-24(17)34-6)28-26(32)27-19-8-7-9-21(12-19)33-5/h7-13,17-18,24H,14-16H2,1-6H3,(H2,27,28,32)/t17-,18+,24+/m1/s1		chebi:24995		lincs	LSM-34202;	;formula	C26H36N4O5
chebi:10109				Zexbrevin B		InChI=1S/C19H24O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,12-15,20,23H,1,4,7-8H2,2-3,5H3/b10-6-/t12-,13-,14+,15+,18-,19-/m1/s1	CC(=C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)\\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12	PKPVGZROZJWCTE-GIKWLFIVSA-N	C19H24O7	Zexbrevin B	364.390				cas	34302-19-7;	;kegg	C09607;	;knapsack	C00003398;	;formula	C19H24O7
chebi:10025				Vulgaxanthin-I		PDBJJFJKNSKTSW-IRFVBRLPSA-N	NC(=O)CC[C@H](\\N=C/C=C1C[C@H](NC(=C\\1)C(O)=O)C(O)=O)C(O)=O	339.301	Vulgaxanthin-I	InChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b7-3-,16-4-/t8-,10-/m0/s1	C14H17N3O7		chebi:83925		cas	904-62-1;	;kegg	C08568;	;knapsack	C00001607;	;formula	C14H17N3O7
chebi:100999				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		530.570	PKVMSJKEIKOOIO-OQSCFJKJSA-N	C30H30N2O7	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	InChI=1S/C30H30N2O7/c1-17(18-5-3-2-4-6-18)31-28(34)14-21-13-23-22-12-20(8-10-24(22)39-29(23)27(15-33)38-21)32-30(35)19-7-9-25-26(11-19)37-16-36-25/h2-12,17,21,23,27,29,33H,13-16H2,1H3,(H,31,34)(H,32,35)/t17-,21-,23-,27+,29+/m1/s1				lincs	LSM-12372;	;formula	C30H30N2O7
chebi:119783				2-[[(2-methyl-3-furanyl)-oxomethyl]amino]benzoic acid		CC1=C(C=CO1)C(=O)NC2=CC=CC=C2C(=O)O	245.231	InChI=1S/C13H11NO4/c1-8-9(6-7-18-8)12(15)14-11-5-3-2-4-10(11)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17)	C13H11NO4	MDRZZFBPVFJTIQ-UHFFFAOYSA-N				lincs	LSM-31227;	;formula	C13H11NO4
chebi:98455				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C30H30N2O8/c1-36-23-5-3-2-4-18(23)14-31-28(34)13-20-12-22-21-11-19(7-9-24(21)40-29(22)27(15-33)39-20)32-30(35)17-6-8-25-26(10-17)38-16-37-25/h2-11,20,22,27,29,33H,12-16H2,1H3,(H,31,34)(H,32,35)/t20-,22+,27-,29-/m0/s1	546.569	IQCMSFSSZNINGU-DEZBDVBPSA-N	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	C30H30N2O8				lincs	LSM-9834;	;formula	C30H30N2O8
chebi:94834				N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide		C32H50N6O10	PQQZHQGUKPKDBU-UHFFFAOYSA-N	678.775	InChI=1S/2C16H25N3O5/c2*20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h2*1-4,14,17,20-21H,5-12H2,(H,18,22)	C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O.C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O				lincs	LSM-6046;	;formula	C32H50N6O10
chebi:121154				5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione		InChI=1S/C20H16FN3O4S/c21-14-4-1-12(2-5-14)10-24-19(26)15(18(25)23-20(24)29)9-22-8-13-3-6-16-17(7-13)28-11-27-16/h1-7,9,22H,8,10-11H2,(H,23,25,29)	413.424	C20H16FN3O4S	AVWBDTSGDBMBDL-UHFFFAOYSA-N	C1OC2=C(O1)C=C(C=C2)CNC=C3C(=O)NC(=S)N(C3=O)CC4=CC=C(C=C4)F				lincs	LSM-32597;	;formula	C20H16FN3O4S
chebi:32251				Tramazoline hydrochloride		C13H17N3.HCl	Tramazoline hydrochloride				cas	3715-90-0;	;kegg	D01347;	;formula	C13H17N3.HCl
chebi:36611				fenchane		InChI=1S/C10H18/c1-9(2)7-10(3)5-4-8(9)6-10/h8H,4-7H2,1-3H3	C10H18	138.24992	fenchane	1,3,3-trimethylbicyclo[2.2.1]heptane	CC1(C)CC2(C)CCC1C2	HINAOCRDJFBYGD-UHFFFAOYSA-N				cas	6248-88-0;	;pmid	20734952;	;formula	C10H18;	;lipid_maps_instance	LMPR0102120027
chebi:51928				methyl cyanoacetate		InChI=1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3	Malonic methyl ester nitrile	Methyl cyanoethanoate	methyl cyanoacetate	Cyanoacetic acid methyl ester	99.08804	C4H5NO2	COC(=O)CC#N	2-cyanoacetic acid, methyl ester	ANGDWNBGPBMQHW-UHFFFAOYSA-N		chebi:51927		beilstein	773945;	;cas	105-34-0;	;formula	C4H5NO2
chebi:73888				Gly-Asn		C6H11N3O4	189.16920	Gly-L-Asn	InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1	FUESBOMYALLFNI-VKHMYHEASA-N	glycyl-L-asparagine	NCC(=O)N[C@@H](CC(N)=O)C(O)=O	GN	glycylasparagine	Glycyl-Asparagine		chebi:46761		cas	1999-33-3;	;hmdb	HMDB28836;	;reaxys	1727380;	;formula	C6H11N3O4;	;metacyc	CPD-13395
chebi:116081				5-bromo-N-[2-(4-chlorophenyl)ethyl]-2-thiophenecarboxamide		C1=CC(=CC=C1CCNC(=O)C2=CC=C(S2)Br)Cl	C13H11BrClNOS	InChI=1S/C13H11BrClNOS/c14-12-6-5-11(18-12)13(17)16-8-7-9-1-3-10(15)4-2-9/h1-6H,7-8H2,(H,16,17)	344.656	IVYDVHNGOCPYNY-UHFFFAOYSA-N				lincs	LSM-27537;	;formula	C13H11BrClNOS
chebi:65198				alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-D-GlcpNAc		Fucalpha1-2[6OSO3]Galbeta1-4GlcNAc	L-fucopyranosyl-(1->2)-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	VUGHKFPWQKVBPT-GJGMMKECSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-Fuc-(1->2)-beta-D-Gal6S-(1->4)-D-GlcNAc	InChI=1S/C20H35NO18S/c1-5-10(24)13(27)15(29)19(35-5)39-17-14(28)11(25)8(4-34-40(31,32)33)37-20(17)38-16-7(3-22)36-18(30)9(12(16)26)21-6(2)23/h5,7-20,22,24-30H,3-4H2,1-2H3,(H,21,23)(H,31,32,33)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18?,19-,20-/m0/s1	L-fucosyl-(1->2)-6-O-sulfo-beta-D-galactosyl-(1->4)-2-acetamido-2-deoxy-D-glucose	609.55300	6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	C20H35NO18S	L-fucosyl-(1->2)-6-O-sulfo-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine		chebi:37909		pmid	19443021;	;formula	C20H35NO18S
chebi:21732				N-glycyl-glycosylphosphatidylinositolethanolamine				chebi:24409		formula	
chebi:94952				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		InChI=1S/C29H34N4O4/c1-20-16-33(21(2)19-34)29(36)24-10-7-11-25(31-28(35)23-12-14-30-15-13-23)27(24)37-26(20)18-32(3)17-22-8-5-4-6-9-22/h4-15,20-21,26,34H,16-19H2,1-3H3,(H,31,35)/t20-,21-,26-/m0/s1	GQBJBCNAEKUCKM-WOVHNISZSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO	502.606	C29H34N4O4		chebi:25529		lincs	LSM-6171;	;formula	C29H34N4O4
chebi:90455				lysophosphatidylglycerol 14:0		Lysophosphatidylglycerol(14:0)	PG 14:0_0.0	LPG 14:0	Lyso-PG(14:0)	LPG(14:0)	Tetradecanoyl-lysophosphatidylglycerol	C20H41O9P	LysoPG(14:0)	456.509	[C@](CO*)(O*)([H])COP(OCC(CO)O)(=O)O	tetradecanoyl-sn-glycero-3-phosphoethanolamine		chebi:90454		formula	C20H41O9P
chebi:27776		chebi:5284	chebi:24203		geissospermine		ISDWYSGTYITCHG-OCNKQYNFSA-N	C40H48N4O3	632.83410	InChI=1S/C40H48N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-13,23,27-29,33-35,37-38,41H,4,14-22H2,1-3H3/b24-5-/t23-,27+,28+,29+,33+,34+,35-,37+,38+,40-/m1/s1	methyl (2R)-[(3aR,9S,11aS,11bS,12S,13aS,14S)-14-ethyl-2,3,11a,12,13,13a-hexahydro-11H,11bH-1,12-ethano[1,3]oxazino[3,4,5-lm]pyrrolo[2,3-d]carbazol-9-yl][(2R,3E,12bS)-3-ethylidene-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate	[H][C@@]1(CC)CN2CC[C@@]34c5ccccc5N5[C@@]([H])(OC[C@@]([H])([C@@]1([H])C[C@]23[H])[C@@]45[H])[C@]([H])(C(=O)OC)[C@@]1([H])C[C@]2([H])N(CCc3c2[nH]c2ccccc32)C\\C1=C\\C	Geissospermine		chebi:25248		kegg	C09200;	;formula	C40H48N4O3;	;cas	427-01-0;	;reaxys	76217;	;knapsack	C00001732;	;pmid	13685183	13863306	14435279	13685184	13231363	20844909	19463267
chebi:79477				2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one		5,6,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one	432.42060	InChI=1S/C22H24O9/c1-24-14-8-11(9-15(25-2)17(14)26-3)13-10-12(23)16-18(27-4)20(28-5)22(30-7)21(29-6)19(16)31-13/h8-10H,1-7H3	COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1	5,6,7,8,3',4',5'-heptamethoxyflavone	UAELIRBOLQZEAT-UHFFFAOYSA-N	C22H24O9		chebi:25241		kegg	C14953;	;formula	C22H24O9;	;lipid_maps_instance	LMPK12111494;	;cas	6965-36-2;	;reaxys	368154;	;knapsack	C00003977
chebi:120950				N-(3-indolylidenemethylamino)carbamic acid tert-butyl ester		CC(C)(C)OC(=O)NNC=C1C=NC2=CC=CC=C21	XYFKORFENAKZQD-UHFFFAOYSA-N	C14H17N3O2	InChI=1S/C14H17N3O2/c1-14(2,3)19-13(18)17-16-9-10-8-15-12-7-5-4-6-11(10)12/h4-9,16H,1-3H3,(H,17,18)	259.304				lincs	LSM-32393;	;formula	C14H17N3O2
chebi:98237				LSM-9616		FKAVMSLVYBDOGB-MNPDLOSFSA-N	C27H29FN4O3	InChI=1S/C27H29FN4O3/c1-2-11-30-26(34)24-20(16-33)23-15-32-22(8-7-19(27(32)35)17-9-12-29-13-10-17)25(24)31(23)14-18-5-3-4-6-21(18)28/h3-10,12-13,20,23-25,33H,2,11,14-16H2,1H3,(H,30,34)/t20-,23-,24+,25+/m0/s1	476.544	CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=NC=C4)[C@H]1N2CC5=CC=CC=C5F)CO				lincs	LSM-9616;	;formula	C27H29FN4O3
chebi:47966				aldehydo-N-acetylmuramic acid		C[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C=O)C(O)=O	C11H19NO8	293.27050	InChI=1S/C11H19NO8/c1-5(11(18)19)20-10(9(17)8(16)4-14)7(3-13)12-6(2)15/h3,5,7-10,14,16-17H,4H2,1-2H3,(H,12,15)(H,18,19)/t5-,7+,8-,9-,10-/m1/s1	(R)-2-acetamido-3-O-(1-carboxyethyl)-2-deoxy-D-glucose	N-acetylmuramic acid	SOARVSUSWULNDI-TVVSKHENSA-N	2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-aldehydo-D-glucose		chebi:47965		beilstein	7008215;	;cas	10597-89-4;	;formula	C11H19NO8
chebi:78780				pyraclostrobin		387.81700	Pyraclostrobine	CON(C(=O)OC)c1ccccc1COc1ccn(n1)-c1ccc(Cl)cc1	methyl [2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]methoxycarbamate	C19H18ClN3O4	HZRSNVGNWUDEFX-UHFFFAOYSA-N	InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3		chebi:23003	chebi:35618	chebi:87066	chebi:86485		pesticides	pyraclostrobin;	;kegg	C18561;	;formula	C19H18ClN3O4;	;cas	175013-18-0;	;pmid	24908975	24772573	23793800	24144943	24533668	23998307	24380616	23554042	22730168;	;reaxys	10095527
chebi:106472				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(5-pyrimidinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		GKKKBEGITMWCFG-YZZKKUAISA-N	469.577	InChI=1S/C25H35N5O4/c1-6-24(31)28-20-7-8-21-22(9-20)34-15-18(3)30(13-19-10-26-16-27-11-19)12-17(2)23(33-5)14-29(4)25(21)32/h7-11,16-18,23H,6,12-15H2,1-5H3,(H,28,31)/t17-,18+,23+/m0/s1	C25H35N5O4	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CN=CN=C3)C)OC)C		chebi:24995		lincs	LSM-17831;	;formula	C25H35N5O4
chebi:120017				5-[2-(1-azepanyl)-2-oxoethyl]-1-(4-methylphenyl)-4-pyrazolo[3,4-d]pyrimidinone		CC1=CC=C(C=C1)N2C3=C(C=N2)C(=O)N(C=N3)CC(=O)N4CCCCCC4	AYDJCJLWNASLKU-UHFFFAOYSA-N	C20H23N5O2	InChI=1S/C20H23N5O2/c1-15-6-8-16(9-7-15)25-19-17(12-22-25)20(27)24(14-21-19)13-18(26)23-10-4-2-3-5-11-23/h6-9,12,14H,2-5,10-11,13H2,1H3	365.430				lincs	LSM-31460;	;formula	C20H23N5O2
chebi:85520				O-tiglyl-L-carnitine		InChI=1S/C12H21NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h6,10H,7-8H2,1-5H3/b9-6+/t10-/m1/s1	C12H21NO4	C\\C=C(/C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	243.29940	WURBQCVBQNMUQT-OLKPEBQYSA-N	(R)-tiglyl-carnitine	(3R)-3-{[(2E)-2-methylbut-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate		chebi:75659	chebi:71179		formula	C12H21NO4
chebi:132223		chebi:80543		L-homocysteic acid		L-2-amino-4-sulfobutyric acid	C4H9NO5S	OC([C@H](CCS(O)(=O)=O)N)=O	VBOQYPQEPHKASR-VKHMYHEASA-N	homocysteic acid	(2S)-2-amino-4-sulfobutyric acid	(S)-2-amino-4-sulfobutyric acid	183.184	(S)-2-amino-4-sulfobutanoic acid	InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/t3-/m0/s1	(2S)-2-amino-4-sulfobutanoic acid		chebi:90324		wikipedia	Homocysteic_acid;	;kegg	C16511;	;hmdb	HMDB02205;	;formula	C4H9NO5S;	;cas	14857-77-3;	;reaxys	5735822;	;pmid	25592718	27046337
chebi:83820				non-proteinogenic amino acid		non-proteinogenic amino acids	non-proteinogenic amino-acid	non-proteinogenic amino-acids	non-coded amino-acid	non-coded amino-acids	non-canonical amino-acid	non-coded amino acids	non-canonical amino acid	non-coded amino acid	non-canonical amino acids	non-canonical amino-acids		chebi:33709		wikipedia	Non-proteinogenic_amino_acids;	;formula	
chebi:84814				1-[(9Z)-octadecenoyl]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine		PC(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	Phosphatidylcholine(18:1w9/22:6w3)	(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	1-oleoyl-2-docosahexaenoyl-GPC	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	Phosphatidylcholine(18:1n9/22:6n3)	GPCho(18:1/22:6)	FPEVDFOXMCHLKL-KFDYCXSYSA-N	1-Oleoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine	832.14030	GPC(18:1/22:6)	PC(18:1w9/22:6w3)	PC(18:1/22:6)	Phosphatidylcholine(18:1/22:6)	GPCho(18:1w9/22:6w3)	PC(18:1n9/22:6n3)	GPCho(18:1n9/22:6n3)	C48H82NO8P	1-oleoyl-2-docosahexaenoyl-GPC (18:1/22:6)	InChI=1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-22,24-26,29,31,35,37,46H,6-7,9,11-13,15,17-19,23,27-28,30,32-34,36,38-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,26-21-,31-29-,37-35-/t46-/m1/s1		chebi:64521		hmdb	HMDB08123;	;formula	C48H82NO8P;	;lipid_maps_instance	LMGP01010913
chebi:77611				monoalk-1-enyl-sn-glycero-3-phosphoethanolamine zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	C5H12NO6PR2		chebi:36314		formula	C5H12NO6PR2
chebi:1722				3beta-hydroxy-Delta(5)-steroid		3beta-hydroxy-Delta(5)-steroid		chebi:36836		formula	
chebi:133794				all-trans-3,4-didehydroretinoic acid		SYESMXTWOAQFET-YCNIQYBTSA-N	C1(C)(C)CC=CC(=C1\\C=C\\C(=C\\C=C\\C(=C\\C(=O)O)\\C)\\C)C	C20H26O2	Vitamin A2 acid	3,4-didehydroretinoic acid	298.420	InChI=1S/C20H26O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6-12,14H,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+	All-Trans-3,4-Didehydro-Retinoic acid	didehydroretinoic acid				cas	4159-20-0;	;lipid_maps_instance	LMPR01090020;	;pmid	11069446	9627692	10407146	10421060	2052166	2359458	8103799	24925226	8592069	2359459	10415093	7803489	12646198	9174119	8486621	1655814	1312717	8247127	8814204	8801170	27059013	8554553	7507153	7720529	9254063	8448410;	;formula	C20H26O2;	;reaxys	2136797
chebi:116970				2-[[5-(1-benzotriazolylmethyl)-4-methyl-1,2,4-triazol-3-yl]thio]-1-(2-fluorophenyl)ethanone		VUDHFUHPZLIZAW-UHFFFAOYSA-N	C18H15FN6OS	382.416	InChI=1S/C18H15FN6OS/c1-24-17(10-25-15-9-5-4-8-14(15)20-23-25)21-22-18(24)27-11-16(26)12-6-2-3-7-13(12)19/h2-9H,10-11H2,1H3	CN1C(=NN=C1SCC(=O)C2=CC=CC=C2F)CN3C4=CC=CC=C4N=N3		chebi:76224		lincs	LSM-28418;	;formula	C18H15FN6OS
chebi:126884				1-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C32H49N5O6	599.763	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4CC4	InChI=1S/C32H49N5O6/c1-20-16-37(21(2)19-38)31(39)27-15-26(33-32(40)34-30-23(4)35-43-24(30)5)12-13-28(27)42-22(3)9-7-8-14-41-29(20)18-36(6)17-25-10-11-25/h12-13,15,20-22,25,29,38H,7-11,14,16-19H2,1-6H3,(H2,33,34,40)/t20-,21+,22+,29-/m0/s1	JVILTGOVTWEXFK-OTQKSDDRSA-N		chebi:24995		lincs	LSM-38447;	;formula	C32H49N5O6
chebi:77215				(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoate		C34H55O2	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCC([O-])=O	495.79980	C34:6(omega-3)(1-)	TZKUXMFOWSEBLN-KUBAVDMBSA-M	all-cis-tetratriaconta-16,19,22,25,28,31-hexaenoate	InChI=1S/C34H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-33H2,1H3,(H,35,36)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-	(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate	(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoate		chebi:76567	chebi:78088	chebi:58950		formula	C34H55O2
chebi:90083				(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-containing glycerolipid		C(\\CC)=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)*	C20H29OR	(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl-containing glycerolipid	285.444	timnodonoyl-containing glycerolipid		chebi:33308		formula	C20H29OR
chebi:66656				mallotophilippen B		1-[6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl]-2-methylbutan-1-one	CCC(C)C(=O)c1c(O)c(Cc2c(O)c(C)c(O)c(C(C)=O)c2O)c(O)c2C=CC(C)(C)Oc12	470.51160	QDQSOVCXTNDOAI-UHFFFAOYSA-N	InChI=1S/C26H30O8/c1-7-11(2)19(28)18-24(33)16(22(31)14-8-9-26(5,6)34-25(14)18)10-15-20(29)12(3)21(30)17(13(4)27)23(15)32/h8-9,11,29-33H,7,10H2,1-6H3	C26H30O8		chebi:51867	chebi:76224		reaxys	9305827;	;formula	C26H30O8;	;pmid	12499591
chebi:104924				3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-propenoic acid [2-(4-amino-1,3-dimethyl-2,6-dioxo-5-pyrimidinyl)-2-oxoethyl] ester		YYOCXODFEFIMFX-UHFFFAOYSA-N	439.368	CN1C(=C(C(=O)N(C1=O)C)C(=O)COC(=O)C=CC2=CC(=C(C=C2)OC(F)F)OC)N	InChI=1S/C19H19F2N3O7/c1-23-16(22)15(17(27)24(2)19(23)28)11(25)9-30-14(26)7-5-10-4-6-12(31-18(20)21)13(8-10)29-3/h4-8,18H,9,22H2,1-3H3	C19H19F2N3O7		chebi:24689		lincs	LSM-16287;	;formula	C19H19F2N3O7
chebi:114858				1-(3,4-dichlorophenyl)-2-[[4-(2-furanylmethyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]ethanone		445.323	C1=CC(=CN=C1)C2=NN=C(N2CC3=CC=CO3)SCC(=O)C4=CC(=C(C=C4)Cl)Cl	InChI=1S/C20H14Cl2N4O2S/c21-16-6-5-13(9-17(16)22)18(27)12-29-20-25-24-19(14-3-1-7-23-10-14)26(20)11-15-4-2-8-28-15/h1-10H,11-12H2	LKMSMQNVNZLANE-UHFFFAOYSA-N	C20H14Cl2N4O2S		chebi:76224		lincs	LSM-26320;	;formula	C20H14Cl2N4O2S
chebi:129964				4-[4-[(8S,9R,10S)-6-ethylsulfonyl-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		C26H35N3O4S	InChI=1S/C26H35N3O4S/c1-4-34(32,33)28-15-5-6-16-29-23(17-28)25(24(29)18-30)21-11-7-19(8-12-21)20-9-13-22(14-10-20)26(31)27(2)3/h7-14,23-25,30H,4-6,15-18H2,1-3H3/t23-,24-,25-/m1/s1	XKMPVOSJABXCIB-UBFVSLLYSA-N	485.641	CCS(=O)(=O)N1CCCCN2[C@H](C1)[C@H]([C@H]2CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)N(C)C				lincs	LSM-41515;	;formula	C26H35N3O4S
chebi:101926				N-[(1S,3S,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-(dimethylamino)acetamide		AJOHYGOUUFRWKL-QNKJOHNESA-N	C27H33N3O5	InChI=1S/C27H33N3O5/c1-29(2)15-25(32)28-19-7-8-23-21(11-19)22-12-20(34-24(16-31)27(22)35-23)13-26(33)30-10-9-17-5-3-4-6-18(17)14-30/h3-8,11,20,22,24,27,31H,9-10,12-16H2,1-2H3,(H,28,32)/t20-,22+,24-,27-/m0/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)N4CCC5=CC=CC=C5C4	479.569		chebi:22475		lincs	LSM-13287;	;formula	C27H33N3O5
chebi:69004				24,25-epoxytirucall-7-ene-3,23-dione		LLEVBDQGRCWBIO-OBDUWLSNSA-N	InChI=1S/C30H46O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,23,25H,10-17H2,1-8H3/t18?,19-,20-,23-,25-,28+,29-,30+/m0/s1	C30H46O3	(13alpha,14beta,17alpha,20xi,24R)-24,25-epoxylanost-7-ene-3,23-dione	CC(CC(=O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	454.68440		chebi:32955	chebi:36130		pmid	21954912;	;formula	C30H46O3;	;reaxys	22011331
chebi:71719				9-ribosyl-trans-zeatin 5'-monophosphate		9-beta-D-ribosyl-trans-zeatin 5'-monophosphate	trans-Zeatin riboside monophosphate	431.33760	InChI=1S/C15H22N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,26)/b8-2+/t9-,11-,12-,15-/m1/s1	IRILMCCKFANGJQ-HNNGNKQASA-N	C\\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	trans-zeatin 9-beta-D-ribofuranoside 5'-monophosphate	9-beta-D-ribofuranosyl-trans-zeatin 5'-monophosphate	N-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]adenosine 5'-(dihydrogen phosphate)	C15H22N5O8P	tZRMP		chebi:37096	chebi:37021		kegg	C16430;	;reaxys	1191642;	;pmid	16709198	20011053	15280363;	;formula	C15H22N5O8P;	;metacyc	CPD-4206
chebi:119196				LSM-30645		486.603	QXIWLMKZHSHPSY-WENCSYSZSA-N	C30H34N2O4	InChI=1S/C30H34N2O4/c1-21-17-32(22(2)19-33)30(35)27-16-10-9-15-26(27)25-14-8-7-13-24(25)20-36-28(21)18-31(3)29(34)23-11-5-4-6-12-23/h4-16,21-22,28,33H,17-20H2,1-3H3/t21-,22+,28+/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=CC=CC=C4)[C@@H](C)CO		chebi:22702		lincs	LSM-30645;	;formula	C30H34N2O4
chebi:439329				(S)-fenfluramine		DBGIVFWFUFKIQN-VIFPVBQESA-N	dexfenfluraminum	C12H16F3N	231.25730	dexfenfluramine	(S)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine	d-N-ethyl-alpha-methyl-m-trifluoromethylphenethylamine	InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m0/s1	CCN[C@@H](C)Cc1cccc(c1)C(F)(F)F	(S)-fenfluramine	dextrofenfluramine	dexfenfluramina	(+)-fenfluramine	(2S)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine		chebi:5000		cas	3239-44-9;	;lincs	LSM-5685;	;kegg	D07805;	;formula	C12H16F3N;	;drugbank	DB01191;	;beilstein	4783710;	;patent	US3198834;	;pmid	16257207
chebi:25879				pentaerythritol tetranitrate		316.13660	TZRXHJWUDPFEEY-UHFFFAOYSA-N	2,2-bis((nitrooxy)methyl)-1,3-propanediol dinitrate ester	InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2	penthrite	neopentanetetrayl nitrate	2,2-bis(hydroxymethyl)-1,3-propanediol tetranitrate	tetranitropentaerythritol	1,3-dinitrato-2,2-bis(nitratomethyl)propane	3-(nitrooxy)-2,2-bis[(nitrooxy)methyl]propyl nitrate	C5H8N4O12	nitropentaerythritol	tetranitrate de pentaerithrityle	nitropenta	pentaerithrityl tetranitrate	TEN	corpent	[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O	pentaerythritylium tetranitricum	PETN	pentaerithrityli tetranitras	PENT	2,2-bis((nitrooxy)methyl)-1,3-propanediol dinitrate	nitropentaerythrite	tetranitrato de pentaeritritilo				wikipedia	Pentaerythritol_tetranitrate;	;cas	78-11-5;	;kegg	D01721;	;reaxys	1716886;	;formula	C5H8N4O12
chebi:107786				N-[4-(diethylamino)phenyl]-2-furancarboxamide		MTRAVDMFUGBQBM-UHFFFAOYSA-N	C15H18N2O2	InChI=1S/C15H18N2O2/c1-3-17(4-2)13-9-7-12(8-10-13)16-15(18)14-6-5-11-19-14/h5-11H,3-4H2,1-2H3,(H,16,18)	258.316	CCN(CC)C1=CC=C(C=C1)NC(=O)C2=CC=CO2				lincs	LSM-19163;	;formula	C15H18N2O2
chebi:28177		chebi:26940	chebi:9523	chebi:45950		theophylline		Respbid	THEOPHYLLINE	Theo-Dur	Uniphyl	theophylline anhydrous	Theophylline	C7H8N4O2	InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)	180.16418	theophylline	Theophyllin	1,3-dimethyl-7H-purine-2,6-dione	1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione	1,3-Dimethylxanthine	Theolair	ZFXYFBGIUFBOJW-UHFFFAOYSA-N	Elixophyllin	Cn1c2nc[nH]c2c(=O)n(C)c1=O				wikipedia	Theophylline;	;pdbechem	TEP;	;kegg	C07130	D00371;	;formula	C7H8N4O2;	;beilstein	13463;	;metacyc	CPD-12479;	;knapsack	C00001510;	;pmid	11408152	10921764	17130682	10893702	15317832	11949272	11950649	15356646	8730732	11826912	7656958	15739418	16083514	18800032	14988770	21467671	14713563	18307508	11941393	15902964	19845735	7767539	11126990	17207928	22541679	22702215	14517178	22770225	19559058	22771369	15202575	12531775	7302609	22909172	22981724	15483348	21834615	11200776	9256615	10836323	22377744	16930490	15005370	19727789	8960878	10796631	7389811	15829161	22541837	22836872	16651698	21796703	11848250	11170036	19888960	12836095	15908149	15042504	22915350	11261527;	;cas	58-55-9;	;hmdb	HMDB01889;	;gmelin	51226;	;drugbank	DB00277;	;reaxys	13463
chebi:57399				prostaglandin C1(1-)		prostaglandin C1 anion	InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/p-1/b14-12+/t17-,18+/m0/s1	C20H31O4	(13E,15S)-15-hydroxy-9-oxoprosta-11,13-dienoate	CCCCC[C@H](O)\\C=C\\C1=CCC(=O)[C@@H]1CCCCCCC([O-])=O	PUIBPGHAXSCVRF-QHFGJBOXSA-M	335.45770		chebi:59326		formula	C20H31O4
chebi:80615				1-Methyl-4-nitroimidazole		InChI=1S/C4H5N3O2/c1-6-2-4(5-3-6)7(8)9/h2-3H,1H3	Cn1cnc(c1)[N+]([O-])=O	C4H5N3O2	HSCOLDQJZRZQMV-UHFFFAOYSA-N	127.10140				cas	3034-41-1;	;kegg	C16621;	;formula	C4H5N3O2
chebi:74996				Man-1-2-Ins-1-P-Cer C 46:0(1-)		C58H113NO18P	mannose-inositol-P-ceramide C 46:0(1-)	MIPC-C 46:0(1-)	OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC(=O)C(O)[*])[C@H](O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O		chebi:74994		formula	C58H113NO18P
chebi:30350				[N,N'-bis(2-aminoethyl)propane-1,3-diamine]copper(2+)		[Cu(C7H20N4)](2+)	[N,N'-bis(2-aminoethyl)propane-1,3-diamine]copper(2+)	[N,N'-bis(2-amino-kappaN-ethyl)propane-1,3-diamine-kappa(2)N,N]copper(2+)	[Cu++].NCCNCCCNCCN	FNSJCPAXFHHNHH-UHFFFAOYSA-N	[N,N'-bis(2-aminoethyl)propane-1,3-diamine]copper(II)	[Cu(2,3,2-tet)](2+)	InChI=1S/C7H20N4.Cu/c8-2-6-10-4-1-5-11-7-3-9;/h10-11H,1-9H2;/q;+2	C7H20CuN4	223.80666				gmelin	506815;	;formula	C7H20CuN4;	;molbase	851
chebi:49962		chebi:49961	chebi:33332		yttrium(3+)		yttrium(3+)	InChI=1S/Y/q+3	88.90585	yttrium(III) cation	yttrium(3+) ion	[Y+3]	YTTRIUM (III) ION	Y(3+)	GRTBAGCGDOYUBE-UHFFFAOYSA-N	Y				cas	22537-40-2;	;pdbechem	YT3;	;gmelin	16013;	;formula	88.90585	Y
chebi:130866				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		INBITKGVNBCCNN-FXIKWKPTSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	C34H43N5O6	617.736	InChI=1S/C34H43N5O6/c1-23-20-39(24(2)22-40)34(43)29-19-28(37-32(41)26-10-14-35-15-11-26)8-9-30(29)45-25(3)7-5-6-18-44-31(23)21-38(4)33(42)27-12-16-36-17-13-27/h8-17,19,23-25,31,40H,5-7,18,20-22H2,1-4H3,(H,37,41)/t23-,24+,25-,31+/m1/s1		chebi:24995		lincs	LSM-42415;	;formula	C34H43N5O6
chebi:9645				Toxol		Toxol	C13H14O3	218.249	KWZYQHQNOWRQRG-OLZOCXBDSA-N	InChI=1S/C13H14O3/c1-7(2)13-12(15)10-6-9(8(3)14)4-5-11(10)16-13/h4-6,12-13,15H,1H2,2-3H3/t12-,13+/m1/s1	CC(=C)[C@@H]1Oc2ccc(cc2[C@H]1O)C(C)=O				cas	26296-56-0;	;kegg	C08979;	;knapsack	C00002410;	;formula	C13H14O3
chebi:126802				N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-cyclopropyl-N-methylacetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)CC4CC4)[C@@H](C)CO	490.657	C26H38N2O5S	NXVHKURFMFTURR-IMWIBFENSA-N	InChI=1S/C26H38N2O5S/c1-18-15-28(19(2)17-29)34(31,32)25-12-11-22(21-7-5-4-6-8-21)14-23(25)33-24(18)16-27(3)26(30)13-20-9-10-20/h7,11-12,14,18-20,24,29H,4-6,8-10,13,15-17H2,1-3H3/t18-,19+,24+/m1/s1		chebi:35618		lincs	LSM-38365;	;formula	C26H38N2O5S
chebi:57584				aldehydo-D-glucose 6-phosphate(2-)		C6H11O9P	258.11990	VFRROHXSMXFLSN-SLPGGIOYSA-L	[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O	aldehydo-D-glucose 6-phosphate	aldehydo-D-glucose 6-phosphate dianion	6-O-phosphonato-D-glucose	InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1				beilstein	3910731;	;formula	C6H11O9P
chebi:35053				Zoxazolamine		InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)	C7H5ClN2O	YGCODSQDUUUKIV-UHFFFAOYSA-N	Zoxazolamine	168.581	Nc1nc2cc(Cl)ccc2o1				cas	61-80-3;	;lincs	LSM-3476;	;kegg	C13841;	;formula	C7H5ClN2O
chebi:81050				2-Methoxy-4-nitrophenol		169.13480	4-Nitroguaiacol	C7H7NO4	InChI=1S/C7H7NO4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3	COc1cc(ccc1O)[N+]([O-])=O	IZLVFLOBTPURLP-UHFFFAOYSA-N		chebi:88306		cas	3251-56-7;	;kegg	C17386;	;formula	C7H7NO4
chebi:27448		chebi:25085	chebi:6577		lutein 5,6-epoxide		DYUUPIKEWLHQGQ-FJOIUHRLSA-N	C40H56O3	(3R,5R,6S,3'R,6'R)-5,6-epoxy-5,6-dihydro-beta,epsilon-carotene-3,3'-diol	Lutein 5,6-epoxide	InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-25,34-36,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35-,36-,39+,40-/m0/s1	CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C	584.87084		chebi:35307		beilstein	101209;	;kegg	C08602;	;hmdb	HMDB41590;	;formula	C40H56O3;	;lipid_maps_instance	LMPR01070275;	;cas	28368-08-3;	;reaxys	101209;	;knapsack	C00003777;	;pmid	19060099	20814906	17384157
chebi:116877				1-(4-tert-butylphenyl)-3-(3-pyridinylmethyl)thiourea		C17H21N3S	299.435	CC(C)(C)C1=CC=C(C=C1)NC(=S)NCC2=CN=CC=C2	YDKKJFPEPKBMPC-UHFFFAOYSA-N	InChI=1S/C17H21N3S/c1-17(2,3)14-6-8-15(9-7-14)20-16(21)19-12-13-5-4-10-18-11-13/h4-11H,12H2,1-3H3,(H2,19,20,21)				lincs	LSM-28328;	;formula	C17H21N3S
chebi:93234				2-[[4-(2-butoxy-5-chloroanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol		C19H27ClN6O2	CCCCOC1=C(C=C(C=C1)Cl)NC2=NC(=NC(=N2)N3CCCC3)NCCO	406.910	CBLCTUFCSACEMV-UHFFFAOYSA-N	InChI=1S/C19H27ClN6O2/c1-2-3-12-28-16-7-6-14(20)13-15(16)22-18-23-17(21-8-11-27)24-19(25-18)26-9-4-5-10-26/h6-7,13,27H,2-5,8-12H2,1H3,(H2,21,22,23,24,25)		chebi:35618		lincs	LSM-3572;	;formula	C19H27ClN6O2
chebi:117518				2-[(1R,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC(=CC=C5)F	C27H26F2N2O6S	InChI=1S/C27H26F2N2O6S/c28-17-4-7-21(8-5-17)38(34,35)31-19-6-9-24-22(11-19)23-12-20(36-25(15-32)27(23)37-24)13-26(33)30-14-16-2-1-3-18(29)10-16/h1-11,20,23,25,27,31-32H,12-15H2,(H,30,33)/t20-,23-,25-,27+/m1/s1	544.569	IOAZXSSJEHBWSP-BQGNDZODSA-N		chebi:35358		lincs	LSM-28967;	;formula	C27H26F2N2O6S
chebi:95053				N-cyclopropyl-3-[3-[[cyclopropyl(oxo)methyl]amino]-1H-indazol-6-yl]benzamide		WBLZCNIEEVRRTG-UHFFFAOYSA-N	InChI=1S/C21H20N4O2/c26-20(12-4-5-12)23-19-17-9-6-14(11-18(17)24-25-19)13-2-1-3-15(10-13)21(27)22-16-7-8-16/h1-3,6,9-12,16H,4-5,7-8H2,(H,22,27)(H2,23,24,25,26)	C21H20N4O2	360.410	C1CC1C(=O)NC2=NNC3=C2C=CC(=C3)C4=CC(=CC=C4)C(=O)NC5CC5				lincs	LSM-6296;	;formula	C21H20N4O2
chebi:118540				2-[(2S,3R,6R)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(4-morpholinyl)propyl]acetamide		C22H30F2N4O5	C1COCCN1CCCNC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	468.495	InChI=1S/C22H30F2N4O5/c23-15-2-4-17(24)19(12-15)27-22(31)26-18-5-3-16(33-20(18)14-29)13-21(30)25-6-1-7-28-8-10-32-11-9-28/h2-5,12,16,18,20,29H,1,6-11,13-14H2,(H,25,30)(H2,26,27,31)/t16-,18+,20+/m0/s1	BZALQHWMPIGLLK-ILZDJORESA-N				lincs	LSM-29989;	;formula	C22H30F2N4O5
chebi:72769				2'-oxokanamycin		482.48280	2'-dehydrokanamycin A	InChI=1S/C18H34N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-12,14-18,23-27,29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,14-,15+,16-,17-,18-/m1/s1	2'-ketokanamycin	(1S,2R,3R,4S,6R)-4,6-diamino-3-[(6-amino-6-deoxy-alpha-D-arabino-hexopyranosyl-2-ulose)oxy]-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside	FQALWUBUOWECTR-WSWRBCCJSA-N	NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)C(=O)[C@@H](O)[C@@H]1O	C18H34N4O11				reaxys	22604553;	;formula	C18H34N4O11;	;pmid	22374809
chebi:68183				2alpha,3beta,5alpha,7beta,15beta-pentaacetoxy-9alpha-nicotinoyloxyjatropha-6(17),11-dien-14-one		MBIDOILZBVMYQI-ALCXGGQDSA-N	(2R,3R,3aS,4R,6R,8R,10E,12R,13aR)-2,3,4,6,13a-Pentaacetoxy-2,9,9,12-tetramethyl-5-methylene-13-oxo-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-8-yl nicotinate	InChI=1S/C36H45NO13/c1-19-13-14-34(8,9)28(48-33(44)26-12-11-15-37-17-26)16-27(45-21(3)38)20(2)30(46-22(4)39)29-32(47-23(5)40)35(10,49-24(6)41)18-36(29,31(19)43)50-25(7)42/h11-15,17,19,27-30,32H,2,16,18H2,1,3-10H3/b14-13+/t19-,27-,28-,29+,30+,32-,35-,36-/m1/s1	699.74140	C36H45NO13	[H][C@@]12[C@@H](OC(C)=O)C(=C)[C@@H](C[C@@H](OC(=O)c3cccnc3)C(C)(C)\\C=C\\[C@@H](C)C(=O)[C@]1(C[C@@](C)(OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O)OC(C)=O				pmid	21612217;	;formula	C36H45NO13
chebi:103473				4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	C30H47F3N4O6	WCMOVSVGEGOMDB-IFOBJOEFSA-N	616.714	InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)36(6)17-26-20(3)16-37(21(4)18-38)28(40)24-15-23(35-27(39)12-13-30(31,32)33)10-11-25(24)43-22(5)9-7-8-14-42-26/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H,34,41)(H,35,39)/t20-,21-,22+,26-/m0/s1		chebi:24995		lincs	LSM-14817;	;formula	C30H47F3N4O6
chebi:115660				(2R)-2-[(1R,2S)-2-[(S)-benzenesulfonamido(phenyl)methyl]-2-methylcyclopropyl]-N-(2-naphthalenyl)propanamide		TXWWUPZFSFCKAH-FEPJPVGFSA-N	C[C@H]([C@H]1C[C@]1(C)[C@@H](C2=CC=CC=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)NC4=CC5=CC=CC=C5C=C4	InChI=1S/C30H30N2O3S/c1-21(29(33)31-25-18-17-22-11-9-10-14-24(22)19-25)27-20-30(27,2)28(23-12-5-3-6-13-23)32-36(34,35)26-15-7-4-8-16-26/h3-19,21,27-28,32H,20H2,1-2H3,(H,31,33)/t21-,27-,28-,30+/m1/s1	498.638	C30H30N2O3S				lincs	LSM-27117;	;formula	C30H30N2O3S
chebi:40187				5-\{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl\}-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine		5-{3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]PHENYL}-N-(2-MORPHOLIN-4-YLETHYL)-1,3,4-OXADIAZOL-2-AMINE	C20H19F3IN5O2	LZZYEMSEMRUPIM-UHFFFAOYSA-N	InChI=1S/C20H19F3IN5O2/c21-14-3-2-13(18(17(14)23)26-16-4-1-12(24)11-15(16)22)19-27-28-20(31-19)25-5-6-29-7-9-30-10-8-29/h1-4,11,26H,5-10H2,(H,25,28)	545.29704	[H]N(c1c([H])c([H])c(I)c([H])c1F)c1c(F)c(F)c([H])c([H])c1-c1nnc(o1)N([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H]	5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine				pdbechem	5EA;	;formula	C20H19F3IN5O2
chebi:127233				[(2S,3R)-1-[(4-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-cyclopropylmethanone		C1CC1C(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C5	C23H25ClN2O2	RNBNWYSLOVODRS-NHCUHLMSSA-N	InChI=1S/C23H25ClN2O2/c24-19-10-6-16(7-11-19)12-26-20(13-27)21(17-4-2-1-3-5-17)23(26)14-25(15-23)22(28)18-8-9-18/h1-7,10-11,18,20-21,27H,8-9,12-15H2/t20-,21-/m1/s1	396.911				lincs	LSM-38793;	;formula	C23H25ClN2O2
chebi:79994				CGP 52608		InChI=1S/C8H12N4OS2/c1-3-4-12-6(13)5-15-8(12)11-10-7(14)9-2/h3H,1,4-5H2,2H3,(H2,9,10,14)/b11-8-	DDYJDIHOSRTMSE-FLIBITNWSA-N	CNC(=S)N\\N=C1/SCC(=O)N1CC=C	C8H12N4OS2	244.33700				cas	87958-67-6;	;kegg	C15629;	;formula	C8H12N4OS2
chebi:46820				2,6,8-trihydroxypurin-7-ide		2,6,8-trihydroxypurin-7-ide	167.10248	Oc1nc(O)c2[n-]c(O)nc2n1	C5H3N4O3	JBAXIWFWDDYCFY-UHFFFAOYSA-N	InChI=1S/C5H3N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H3-,6,7,8,9,10,11,12)/q-1		chebi:30848		gmelin	2040247;	;formula	C5H3N4O3
chebi:8716				quinestrol		C25H32O2	Quilea	InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1	17alpha-Ethynylestradiol 3-cyclopentyl ether	Quinestrol	quinestrolum	quinestrol	3-(cyclopentyloxy)-17beta-ethynylestra-1,3,5(10)-trien-17-ol	17-alpha-Ethinylestradiol 3-cyclopentyl ether	364.52038	PWZUUYSISTUNDW-VAFBSOEGSA-N	Estradiol-17-beta 3-cyclopentyl ether	[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(OC3CCCC3)ccc21		chebi:73477		wikipedia	Quinestrol;	;cas	152-43-2;	;kegg	D00576	C07619;	;hmdb	HMDB15579;	;formula	C25H32O2;	;lipid_maps_instance	LMST02010037;	;beilstein	3038592;	;patent	US3159543	US3231567;	;drugbank	DB04575
chebi:129694				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		559.654	C32H37N3O6	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	InChI=1S/C32H37N3O6/c1-21-16-35(22(2)19-36)32(38)26-15-25(33-31(37)14-23-7-5-4-6-8-23)10-12-27(26)41-30(21)18-34(3)17-24-9-11-28-29(13-24)40-20-39-28/h4-13,15,21-22,30,36H,14,16-20H2,1-3H3,(H,33,37)/t21-,22+,30-/m0/s1	PGWILGQCTOMTBZ-ZQLNOWDWSA-N		chebi:22160		lincs	LSM-41245;	;formula	C32H37N3O6
chebi:73509				Glu-Ser		L-alpha-glutamyl-L-serine	glutamylserine	E-S	L-Glu-L-Ser	alpha-Glu-Ser	InChI=1S/C8H14N2O6/c9-4(1-2-6(12)13)7(14)10-5(3-11)8(15)16/h4-5,11H,1-3,9H2,(H,10,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1	alpha-glutamylserine	ES	C8H14N2O6	UQHGAYSULGRWRG-WHFBIAKZSA-N	N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(O)=O	234.20660		chebi:46761		hmdb	HMDB28828;	;reaxys	1714268;	;formula	C8H14N2O6
chebi:116352				3-[2-(4-fluorophenyl)-5-tetrazolyl]-2-methoxypyridine		271.250	XSLZDEWMQYHBQJ-UHFFFAOYSA-N	C13H10FN5O	InChI=1S/C13H10FN5O/c1-20-13-11(3-2-8-15-13)12-16-18-19(17-12)10-6-4-9(14)5-7-10/h2-8H,1H3	COC1=C(C=CC=N1)C2=NN(N=N2)C3=CC=C(C=C3)F				lincs	LSM-27806;	;formula	C13H10FN5O
chebi:84183				3-methylundecanoyl-CoA(4-)		3-methylundecanoyl-CoA	CEPVHZBZPCWHJZ-XIRPNGCASA-J	InChI=1S/C33H58N7O17P3S/c1-5-6-7-8-9-10-11-21(2)16-24(42)61-15-14-35-23(41)12-13-36-31(45)28(44)33(3,4)18-54-60(51,52)57-59(49,50)53-17-22-27(56-58(46,47)48)26(43)32(55-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,43-44H,5-18H2,1-4H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/t21?,22-,26-,27-,28+,32-/m1/s1	CCCCCCCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C33H54N7O17P3S	945.80700		chebi:90546	chebi:83968	chebi:77332		formula	C33H54N7O17P3S
chebi:106006				4-amino-N-(2-methoxyphenyl)benzamide		C14H14N2O2	DCVSWMVFHSQIJJ-UHFFFAOYSA-N	COC1=CC=CC=C1NC(=O)C2=CC=C(C=C2)N	InChI=1S/C14H14N2O2/c1-18-13-5-3-2-4-12(13)16-14(17)10-6-8-11(15)9-7-10/h2-9H,15H2,1H3,(H,16,17)	242.274		chebi:22702		lincs	LSM-17367;	;formula	C14H14N2O2
chebi:73563				Leu-Asp-Ser		333.33760	LDS	C13H23N3O7	InChI=1S/C13H23N3O7/c1-6(2)3-7(14)11(20)15-8(4-10(18)19)12(21)16-9(5-17)13(22)23/h6-9,17H,3-5,14H2,1-2H3,(H,15,20)(H,16,21)(H,18,19)(H,22,23)/t7-,8-,9-/m0/s1	CC(C)C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(O)=O	L-Leu-L-Asp-L-Ser	L-D-S	PVMPDMIKUVNOBD-CIUDSAMLSA-N	L-leucyl-L-alpha-aspartyl-L-serine		chebi:47923		formula	C13H23N3O7
chebi:88764				Ethyl butyrate		ethyl butanoate	C6H12O2	InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3	Ethyl butanoate	Butyric ether	116.159	Ethyl ester of butanoic acid	CCCC(=O)OCC	Ethyl 1-butyrate	Ethyl N-butyrate	N-Butyric acid ethyl ester	OBNCKNCVKJNDBV-UHFFFAOYSA-N	Ethyl N-butanoate	FEMA 2427	Butanoic acid ethyl ester	Butyric ester	Butyric acid ethyl ester		chebi:35748		wikipedia	Ethyl_butyrate;	;cas	105-54-4;	;hmdb	HMDB33889;	;pmid	19167006;	;formula	C6H12O2
chebi:111437				1-(4-ethyl-2-pyridinyl)-3-(4-methylphenyl)sulfonylurea		GJTRUSPGDTVEHA-UHFFFAOYSA-N	CCC1=CC(=NC=C1)NC(=O)NS(=O)(=O)C2=CC=C(C=C2)C	319.380	C15H17N3O3S	InChI=1S/C15H17N3O3S/c1-3-12-8-9-16-14(10-12)17-15(19)18-22(20,21)13-6-4-11(2)5-7-13/h4-10H,3H2,1-2H3,(H2,16,17,18,19)		chebi:35358		lincs	LSM-22893;	;formula	C15H17N3O3S
chebi:52037				flucloxacillin(1-)		UIOFUWFRIANQPC-JKIFEVAISA-M	6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carboxylate	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C([O-])=O	C19H16ClFN3O5S	InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-1/t13-,14+,17-/m1/s1	(2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	452.86400		chebi:51356		beilstein	5397371;	;formula	C19H16ClFN3O5S
chebi:110201				6-[2-phenylethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol		C21H27NO	InChI=1S/C21H27NO/c1-2-14-22(15-13-17-7-4-3-5-8-17)19-11-12-20-18(16-19)9-6-10-21(20)23/h3-10,19,23H,2,11-16H2,1H3	309.446	DEYFWGXTPWNADC-UHFFFAOYSA-N	CCCN(CCC1=CC=CC=C1)C2CCC3=C(C2)C=CC=C3O				lincs	LSM-21650;	;formula	C21H27NO
chebi:71544				(E)-isopentadec-2-enoyl-CoA		BRWSZHQQYCLCAA-LJMZAVAKSA-N	CC(C)CCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(E)-13-methyltetradec-2-enoyl-CoA	C36H62N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-13-methyltetradec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	(E)-13-methyltetradec-2-enoyl-coenzyme A	(E)-isopentadec-2-enoyl-coenzyme A	989.90000	InChI=1S/C36H62N7O17P3S/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h13,15,22-25,29-31,35,46-47H,5-12,14,16-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/b15-13+/t25-,29-,30-,31+,35-/m1/s1		chebi:33184	chebi:85348	chebi:25271		formula	C36H62N7O17P3S
chebi:35358				sulfonamide		78.07100	sulfonamides	[*]S(=O)(=O)N([*])[*]	NO2SR3				wikipedia	Sulfonamide;	;pmid	26832216	11498380	2434548	26811268;	;formula	NO2SR3
chebi:88242				(9Z,12Z)-octadeca-9,12-dien-6-ynoyl-containing glycerolipid		C(CCCCC(=O)*)#CC/C=C\\C/C=C\\CCCCC	259.407	a (9Z,12Z)-octadeca-9,12-dien-6-ynoyl-containing glycerolipid	C18H27OR		chebi:33308		formula	C18H27OR
chebi:121981				5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]anilino]-sulfanylidenemethyl]-2-furancarboxamide		508.411	C20H18BrN3O4S2	InChI=1S/C20H18BrN3O4S2/c1-12-9-13(2)11-15(10-12)24-30(26,27)16-5-3-14(4-6-16)22-20(29)23-19(25)17-7-8-18(21)28-17/h3-11,24H,1-2H3,(H2,22,23,25,29)	JCZWJROKBALQHR-UHFFFAOYSA-N	CC1=CC(=CC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)C3=CC=C(O3)Br)C				lincs	LSM-33424;	;formula	C20H18BrN3O4S2
chebi:91579				2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-(thiophen-2-ylmethyl)-1,2-dihydroquinazolin-4-one		484.611	CC1=C(C(=CC=C1)C)OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CC=CS5)OC	C29H28N2O3S	FPHKPEIWQPURTC-UHFFFAOYSA-N	InChI=1S/C29H28N2O3S/c1-19-8-6-9-20(2)27(19)34-18-22-16-21(13-14-26(22)33-3)28-30-25-12-5-4-11-24(25)29(32)31(28)17-23-10-7-15-35-23/h4-16,28,30H,17-18H2,1-3H3				lincs	LSM-1383;	;formula	C29H28N2O3S
chebi:102659				N-[(1R,3R,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4	388.458	PPHZKQYZEIZDOF-HRWHDRTOSA-N	InChI=1S/C21H28N2O5/c1-23(2)20(26)10-14-9-16-15-8-13(22-19(25)7-12-3-4-12)5-6-17(15)28-21(16)18(11-24)27-14/h5-6,8,12,14,16,18,21,24H,3-4,7,9-11H2,1-2H3,(H,22,25)/t14-,16+,18-,21-/m1/s1	C21H28N2O5				lincs	LSM-14006;	;formula	C21H28N2O5
chebi:62987				[4)-beta-D-ManpNAc-(1->4)-alpha-D-Glcp-(1->2)-alpha-L-Rhap-1-P-(O->]n		591.45420	[4)-beta-D-ManNAc-(1->4)-alpha-D-Glc-(1->2)-alpha-L-Rha-1-P-(O->]n	C20H34NO17P	Streptococcus pneumoniae serotype 19F pneumococcal polysaccharide				pmid	19451241;	;formula	C20H34NO17P
chebi:104331				N-[(5S,6S,9S)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		FZYPJVOXNKMGKY-LZJCXSABSA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)F	InChI=1S/C28H36FN3O4/c1-18-14-32(15-20-6-5-7-22(29)12-20)19(2)17-36-25-13-23(30-27(33)21-8-9-21)10-11-24(25)28(34)31(3)16-26(18)35-4/h5-7,10-13,18-19,21,26H,8-9,14-17H2,1-4H3,(H,30,33)/t18-,19-,26+/m0/s1	497.603	C28H36FN3O4		chebi:24995		lincs	LSM-15696;	;formula	C28H36FN3O4
chebi:112646				(8R,9R)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C26H39N5O5/c1-19-14-30(20(2)17-32)25(33)9-5-10-31-22(13-27-28-31)18-36-24(19)16-29(3)15-21-7-4-8-23-26(21)35-12-6-11-34-23/h4,7-8,13,19-20,24,32H,5-6,9-12,14-18H2,1-3H3/t19-,20+,24+/m1/s1	501.619	C26H39N5O5	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)[C@@H](C)CO	XBPVHNZVBFLVIV-NMMYMHLASA-N		chebi:24995		lincs	LSM-24056;	;formula	C26H39N5O5
chebi:101423				2-[(2S,5R,6R)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[3-(4-morpholinyl)propyl]acetamide		C23H34N4O7	C1C[C@H]([C@@H](O[C@@H]1CC(=O)NCCCN2CCOCC2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	WGFFUWNETOGMCB-UEXGIBASSA-N	478.540	InChI=1S/C23H34N4O7/c28-14-21-18(26-23(30)25-16-2-5-19-20(12-16)33-15-32-19)4-3-17(34-21)13-22(29)24-6-1-7-27-8-10-31-11-9-27/h2,5,12,17-18,21,28H,1,3-4,6-11,13-15H2,(H,24,29)(H2,25,26,30)/t17-,18+,21-/m0/s1				lincs	LSM-12786;	;formula	C23H34N4O7
chebi:105440				N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-pyridinylmethyl)benzenesulfonamide		435.497	OHJVPEIXMPTHAG-UHFFFAOYSA-N	COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3=CN=CC=C3)S(=O)(=O)C4=CC=CC=C4	C23H21N3O4S	InChI=1S/C23H21N3O4S/c1-30-20-10-9-18-12-19(23(27)25-22(18)13-20)16-26(15-17-6-5-11-24-14-17)31(28,29)21-7-3-2-4-8-21/h2-14H,15-16H2,1H3,(H,25,27)				lincs	LSM-16803;	;formula	C23H21N3O4S
chebi:132249				(-)-DCA-CC		C20H18O8	386.353	(-)-dehydrodiconiferyl acid carboxylate	InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/b6-3+/t17-,18+/m1/s1	C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2C(=O)O)C3=CC=C(C(=C3)OC)O)/C=C/C(O)=O	(2R,3R)-5-[(E)-2-carboxyethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid	JTHPLBUVRLOJBB-VCPQXCNPSA-N		chebi:25235	chebi:35692		pmid	26362985;	;formula	C20H18O8;	;metacyc	CPD-17079
chebi:68365				trichagmalin E		MXZGVAUMCVGBHE-RCBKJWTRSA-N	(1R,4R,5S,6S,6aR,8R,9S,9aS,9bS,11aR,12S)-5,6,6a-tris(acetyloxy)-1-(furan-3-yl)-4-hydroxy-9-(2-methoxy-2-oxoethyl)-8,9a,11a-trimethyl-3-oxo-1,3,4,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-6,8-methanoindeno[5,4-f]isochromen-12-yl (2E)-2-methylbut-2-enoate	726.76340	C38H46O14	InChI=1S/C38H46O14/c1-10-18(2)31(44)50-33-35(7)17-37(51-20(4)40)36(8,24(35)15-25(42)46-9)23-11-13-34(6)27(28(43)32(45)49-29(34)22-12-14-47-16-22)26(23)30(48-19(3)39)38(33,37)52-21(5)41/h10,12,14,16,23-24,28-30,33,43H,11,13,15,17H2,1-9H3/b18-10+/t23-,24-,28+,29-,30-,33-,34+,35+,36+,37+,38+/m0/s1	COC(=O)C[C@H]1[C@@]2(C)C[C@@]3(OC(C)=O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](O)C4=C1[C@H](OC(C)=O)[C@@]3(OC(C)=O)[C@H]2OC(=O)C(\\C)=C\\C)c1ccoc1		chebi:51702	chebi:25248	chebi:18946	chebi:47622		reaxys	21299043;	;formula	C38H46O14;	;pmid	21268637
chebi:42292				(2S,3R)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol		C27H29NO4S	463.58950	[H]Oc1c([H])c([H])c(c([H])c1[H])[C@@]1([H])Sc2c([H])c(O[H])c([H])c([H])c2O[C@@]1([H])c1c([H])c([H])c(OC([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c1[H]	InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1	(2S,3R)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol	TWZNCTCQAGRUGQ-RRPNLBNLSA-N	(2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3-DIHYDRO-3-(4-HYDROXYPHENYL)BENZO[B][1,4]OXATHIIN-6-OL				pdbechem	E4D;	;formula	C27H29NO4S
chebi:58400		chebi:19758		2-oxophytanate		3,7,11,15-tetramethyl-2-oxohexadecanoate	InChI=1S/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)/p-1	C20H37O3	CQJGVSCAFSXDSB-UHFFFAOYSA-M	325.50600	CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C([O-])=O		chebi:35179	chebi:57560		formula	C20H37O3
chebi:95820				N-[[(2S,3S)-8-(2-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyrazinecarboxamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO	493.531	C26H28FN5O4	YCBIAWRDDHRJGU-HKARXFIJSA-N	InChI=1S/C26H28FN5O4/c1-16-13-32(17(2)15-33)25(34)20-10-18(19-6-4-5-7-21(19)27)11-30-24(20)36-23(16)14-31(3)26(35)22-12-28-8-9-29-22/h4-12,16-17,23,33H,13-15H2,1-3H3/t16-,17-,23+/m0/s1				lincs	LSM-7199;	;formula	C26H28FN5O4
chebi:59653				arseno-mycothiol(1-)		609.41100	CC(=O)N[C@@H](CS[As](O)([O-])=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	InChI=1S/C17H31AsN2O15S/c1-4(22)19-5(3-36-18(31,32)33)16(30)20-7-9(24)8(23)6(2-21)34-17(7)35-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,19,22)(H,20,30)(H2,31,32,33)/p-1/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1	UFFVRAZTLALLGR-FQBKTPCVSA-M	arsenomycothiol(1-)	(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-{[N-acetyl-S-(hydroxyarsinato)-L-cysteinyl]amino}-2-deoxy-alpha-D-glucopyranoside	C17H30AsN2O15S				formula	C17H30AsN2O15S
chebi:107542				4-ethoxy-N-(4-fluorophenyl)-2,3-dimethylbenzenesulfonamide		C16H18FNO3S	323.384	InChI=1S/C16H18FNO3S/c1-4-21-15-9-10-16(12(3)11(15)2)22(19,20)18-14-7-5-13(17)6-8-14/h5-10,18H,4H2,1-3H3	CCOC1=C(C(=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)F)C)C	GJUCAVHSIPEIGQ-UHFFFAOYSA-N		chebi:35358		lincs	LSM-18898;	;formula	C16H18FNO3S
chebi:85324				7-\{2-hydroxy-3-[(naphthalen-1-yl)oxy]propyl\}-3-methyl-8-(morpholin-4-yl)-3,7-dihydropurine-2,6-dione		C23H25N5O5	MolPort-002-537-342	Cn1c2nc(N3CCOCC3)n(CC(O)COc3cccc4ccccc34)c2c(=O)[nH]c1=O	STK073890	MolPort-000-822-839	Oprea1_405335	AC1MWOZX	InChI=1S/C23H25N5O5/c1-26-20-19(21(30)25-23(26)31)28(22(24-20)27-9-11-32-12-10-27)13-16(29)14-33-18-8-4-6-15-5-2-3-7-17(15)18/h2-8,16,29H,9-14H2,1H3,(H,25,30,31)	451.47510	XONRWRMHSNYXSM-UHFFFAOYSA-N	7-{2-hydroxy-3-[(naphthalen-1-yl)oxy]propyl}-3-methyl-8-(morpholin-4-yl)-3,7-dihydro-1H-purine-2,6-dione		chebi:48850	chebi:35681		reaxys	26434556;	;formula	C23H25N5O5;	;pmid	21390037
chebi:109677				2-pyrazinecarboxylic acid [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] ester		301.255	InChI=1S/C14H11N3O5/c18-13(7-20-14(19)10-6-15-3-4-16-10)17-9-1-2-11-12(5-9)22-8-21-11/h1-6H,7-8H2,(H,17,18)	C1OC2=C(O1)C=C(C=C2)NC(=O)COC(=O)C3=NC=CN=C3	WILPFGPWGSQYHR-UHFFFAOYSA-N	C14H11N3O5				lincs	LSM-21105;	;formula	C14H11N3O5
chebi:53033				icosaprenyl diphosphate		3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-icosaen-1-yl trihydrogen diphosphate	1540.31550	C100H164O7P2	KDALOUQNOWKDTH-UHFFFAOYSA-N	InChI=1S/C100H164O7P2/c1-81(2)41-22-42-82(3)43-23-44-83(4)45-24-46-84(5)47-25-48-85(6)49-26-50-86(7)51-27-52-87(8)53-28-54-88(9)55-29-56-89(10)57-30-58-90(11)59-31-60-91(12)61-32-62-92(13)63-33-64-93(14)65-34-66-94(15)67-35-68-95(16)69-36-70-96(17)71-37-72-97(18)73-38-74-98(19)75-39-76-99(20)77-40-78-100(21)79-80-106-109(104,105)107-108(101,102)103/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80H2,1-21H3,(H,104,105)(H2,101,102,103)	eicosaprenyl diphosphate	[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C		chebi:37531		formula	C100H164O7P2
chebi:37289				gadolinium(3+) perchlorate		gadolinium(III) perchlorate	InChI=1S/3ClHO4.Gd/c3*2-1(3,4)5;/h3*(H,2,3,4,5);/q;;;+3/p-3	455.60090	gadolinium(3+) perchlorate	[Gd(ClO4)3]	Gd(ClO4)3	Cl3GdO12	O=Cl(=O)(=O)O[Gd](OCl(=O)(=O)=O)OCl(=O)(=O)=O	[Gd(OClO3)3]	tris(perchlorato)gadolinium	HYBHAIGYQVICOT-UHFFFAOYSA-K	tris(tetraoxidochlorato)gadolinium				gmelin	12731;	;molbase	1287;	;formula	Cl3GdO12
chebi:76804				5-O-mycaminosyltylonolide(1+)		598.74530	InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3/p+1/b10-9+,17-13+/t18-,19+,20-,21+,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1	C31H52NO10	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(C)=C\\[C@@H]1CO	WGUJDBLMJBJUQU-VKRLOHBMSA-O	(4R,5S,6S,7R,9R,11E,13E,15R,16R)-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylazaniumyl)-beta-D-glucopyranoside	5-O-beta-D-mycaminosyltylonolide				formula	C31H52NO10
chebi:69653				22alpha,23alpha-epoxy-solanida-1,4,9-trien-3-one		405.57230	[H][C@@]12C[C@H](C)CN3[C@@]4([H])C[C@@]5([H])[C@]6([H])CCC7=CC(=O)C=C[C@]7(C)C6=CC[C@]5(C)[C@@]4([H])[C@H](C)[C@@]13O2	C27H35NO2	WMTRIRCBLPHXBU-IWDSGUOSSA-N	InChI=1S/C27H35NO2/c1-15-11-23-27(30-23)16(2)24-22(28(27)14-15)13-21-19-6-5-17-12-18(29)7-9-25(17,3)20(19)8-10-26(21,24)4/h7-9,12,15-16,19,21-24H,5-6,10-11,13-14H2,1-4H3/t15-,16-,19+,21-,22-,23+,24-,25-,26-,27+/m0/s1		chebi:35789		pmid	21962208;	;formula	C27H35NO2
chebi:103182				1-(3-chlorophenyl)-3-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(phenylmethyl)-1-triazolyl]ethyl]-3-oxanyl]urea		QIJBHKKZJCMHEO-RJGXRXQPSA-N	469.965	C24H28ClN5O3	C1C[C@@H]([C@H](O[C@@H]1CCN2C=C(N=N2)CC3=CC=CC=C3)CO)NC(=O)NC4=CC(=CC=C4)Cl	InChI=1S/C24H28ClN5O3/c25-18-7-4-8-19(14-18)26-24(32)27-22-10-9-21(33-23(22)16-31)11-12-30-15-20(28-29-30)13-17-5-2-1-3-6-17/h1-8,14-15,21-23,31H,9-13,16H2,(H2,26,27,32)/t21-,22-,23+/m0/s1				lincs	LSM-14527;	;formula	C24H28ClN5O3
chebi:16450		chebi:42178	chebi:4434	chebi:19261	chebi:11572	chebi:23640	chebi:14123	chebi:46289	chebi:11398	chebi:46165		2'-deoxyuridine		MXHRCPNRJAMMIM-SHYZEUOFSA-N	1-(2-deoxy-beta-D-erythro-pentofuranosyl)uracil	InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1	Deoxyuridine	dU	2'-deoxyuridine	228.20200	OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=O)[nH]c1=O	2'-Deoxyuridine	C9H12N2O5	2-Deoxyuridine		chebi:19255		wikipedia	Deoxyuridine;	;cas	951-78-0;	;pdbechem	DUR;	;kegg	C00526;	;hmdb	HMDB00012;	;formula	C9H12N2O5;	;metacyc	DEOXYURIDINE;	;drugbank	DB02256;	;reaxys	24433;	;knapsack	C00019697;	;pmid	24463401
chebi:49314				germacrene B		8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene	C15H24	germacra-1(10),4,7(11)-triene	1,5-dimethylcyclodeca-8-(propan-2-ylidene)1,5-diene	Germacren B		chebi:36743		formula	C15H24
chebi:60298				beta-D-GalNAc-(1->3)-D-Gal		beta-D-N-acetylgalactosaminyl-(1->3)-D-galactose	C14H25NO11	beta-D-GalpNAc-(1->3)-D-Galp	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-D-galactopyranose	InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10-,11-,12+,13?,14+/m1/s1	3-O-(2-acetamido-2-deoxy-beta-D-galactopyranosyl)-D-galactopyranose	383.34840	IXWNIYCPCRHGAE-AOSOVIHDSA-N				pmid	19913595;	;formula	C14H25NO11
chebi:86210				1-docosanoyl-2-eicosanoyl-sn-glycero-3-phosphocholine		PC(22:0/20:0)	Phosphatidylcholine(22:0/20:0)	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC	GPCho(22:0/20:0)	1-Behenoyl-2-arachidonyl-sn-glycero-3-phosphocholine	InChI=1S/C50H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3/t48-/m1/s1	C50H100NO8P	874.30470	BBKWJNNMTSKJKD-QSCHNALKSA-N	(2R)-3-(docosanoyloxy)-2-(icosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:66971		hmdb	HMDB08537;	;formula	C50H100NO8P;	;lipid_maps_instance	LMGP01011994
chebi:128275				(6R,7R,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CNCC(=O)N4[C@@H]3CO	C19H24N2O2	InChI=1S/C19H24N2O2/c22-12-17-19(16-10-20-11-18(23)21(16)17)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h4,6-9,16-17,19-20,22H,1-3,5,10-12H2/t16-,17+,19+/m0/s1	MYPHLQNYTHZFLP-YQVWRLOYSA-N	312.407				lincs	LSM-39830;	;formula	C19H24N2O2
chebi:131039				[(1S,2aR,8bR)-2-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		InChI=1S/C24H22ClFN2O3S/c25-20-7-3-1-5-16(20)13-27-22-14-28(32(30,31)18-11-9-17(26)10-12-18)21-8-4-2-6-19(21)24(22)23(27)15-29/h1-12,22-24,29H,13-15H2/t22-,23+,24+/m0/s1	C1[C@H]2[C@H]([C@H](N2CC3=CC=CC=C3Cl)CO)C4=CC=CC=C4N1S(=O)(=O)C5=CC=C(C=C5)F	472.961	IJAJYIACEINGRL-RBZQAINGSA-N	C24H22ClFN2O3S				lincs	LSM-42587;	;formula	C24H22ClFN2O3S
chebi:30308		chebi:12825	chebi:12823	chebi:25203	chebi:12822		meso-2,6-diaminopimelate(2-)		C7H12N2O4	GMKMEZVLHJARHF-SYDPRGILSA-L	meso-2,6-diaminopimelate	(2R,6S)-2,6-diaminoheptanedioate	meso-Diaminoheptanedioate	188.18126	meso-2,6-Diaminoheptanedioate	InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p-2/t4-,5+	meso-2,6-Diaminopimelate	N[C@@H](CCC[C@@H](N)C([O-])=O)C([O-])=O		chebi:23671		kegg	C00680;	;formula	C7H12N2O4
chebi:65158				Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0)(1-)		(2S,3R)-3-hydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(beta-D-mannopyranosyloxy)cyclohexyl phosphate	InChI=1S/C54H106NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(58)53(66)55-40(41(57)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-69-73(67,68)72-52-49(64)47(62)46(61)48(63)51(52)71-54-50(65)45(60)44(59)43(38-56)70-54/h40-52,54,56-65H,3-39H2,1-2H3,(H,55,66)(H,67,68)/p-1/t40-,41+,42?,43+,44+,45-,46+,47+,48-,49+,50-,51+,52+,54-/m0/s1	CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC	C54H105NO17P	1071.38180	JANMBMKTOMMZFP-XFLQRXLWSA-M		chebi:64997		formula	C54H105NO17P
chebi:24705		chebi:24704		hydroxykynurenamine				chebi:24990		formula	
chebi:34636				cholinephosphorylneogalatriaosylceramide		1274.620	InChI=1S/C63H121N2O21P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-51(67)64-46(47(66)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)42-79-61-58(74)55(71)52(68)48(84-61)43-80-62-59(75)56(72)53(69)49(85-62)44-81-63-60(76)57(73)54(70)50(86-63)45-83-87(77,78)82-41-40-65(3,4)5/h36,38,46-50,52-63,66,68-76H,6-35,37,39-45H2,1-5H3,(H-,64,67,77,78)/p+1/b38-36+/t46-,47+,48+,49+,50+,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+/m0/s1	PGL3b	Cholinephosphorylneogalatriaosylceramide	C63H122N2O21P	NOMMSPDMDKUROE-YIMSBROXSA-O	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](COP(O)(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC		chebi:26057		kegg	C13938;	;formula	C63H122N2O21P
chebi:72842				9-oxo-10E,12Z-ODE		9-oxo-10E,12Z-octadecadienoic acid	(10E,12Z)-9-oxooctadeca-10,12-dienoic acid	294.42900	9-KODE	9-keto-10E,12Z-octadecadienoic acid	InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+	(10E,12Z)-9-Oxooctadeca-10,12-dienoic acid	LUZSWWYKKLTDHU-ZJHFMPGASA-N	9-oxoODE	C18H30O3	CCCCC\\C=C/C=C/C(=O)CCCCCCCC(O)=O		chebi:72812	chebi:51689		kegg	C14766;	;hmdb	HMDB04669;	;reaxys	4318269;	;formula	C18H30O3;	;lipid_maps_instance	LMFA02000274
chebi:114898				2-[[2-(5-methyl-2-thiophenyl)-2-oxoethyl]thio]-3-phenyl-4-quinazolinone		CC1=CC=C(S1)C(=O)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4	InChI=1S/C21H16N2O2S2/c1-14-11-12-19(27-14)18(24)13-26-21-22-17-10-6-5-9-16(17)20(25)23(21)15-7-3-2-4-8-15/h2-12H,13H2,1H3	392.497	C21H16N2O2S2	ACCPBDSGHDRJJU-UHFFFAOYSA-N				lincs	LSM-26361;	;formula	C21H16N2O2S2
chebi:76620		chebi:90131		S-methyl-L-ergothioneine		L-S-methylergothioneine	InChI=1S/C10H17N3O2S/c1-13(2,3)8(9(14)15)5-7-6-11-10(12-7)16-4/h6,8H,5H2,1-4H3,(H-,11,12,14,15)/t8-/m0/s1	C10H17N3O2S	(+)-S-methyl-L-ergothioneine	(2S)-3-[2-(methylsulfanyl)-1H-imidazol-4-yl]-2-(trimethylammonio)propionate	(+)-L-S-methylergothioneine	243.327	7S-(+)-methylergothioneine	[N+](C)([C@H](C(=O)[O-])CC=1NC(SC)=NC1)(C)C	S-methylergothioneine	L-(+)-S-methylergothioneine	GVQNHIYBRMFCMS-QMMMGPOBSA-N	(2S)-3-[2-(methylsulfanyl)-1H-imidazol-4-yl]-2-(trimethylammonio)propanoate	(+)-L-methylergothioneine	(2S)-3-(2-methylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate	(+)-S-methylergothioneine		chebi:86315		pmid	24167631	8615839	15340692;	;formula	C10H17N3O2S
chebi:73228				arglabin		(+)-arglabin	(3aR,4aS,6aS,9aS,9bR)-1,4a-dimethyl-7-methylene-5,6,6a,7,9a,9b-hexahydro-3H-oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one	C15H18O3	246.30160	[H][C@@]12[C@H]3OC(=O)C(=C)[C@@H]3CC[C@]3(C)O[C@]13CC=C2C	1beta,10beta-epoxyguaia-3,11(13)-dien-12,6alpha-olide	InChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,10-12H,2,5-7H2,1,3H3/t10-,11+,12-,14-,15+/m0/s1	UVJYAKBJSGRTHA-CUZKYEQNSA-N		chebi:37581	chebi:32955	chebi:37667		cas	84692-91-1;	;patent	US6770673;	;pmid	21997763	8374514	22849854	15079907	17634992;	;formula	C15H18O3;	;reaxys	3549528
chebi:67454				Ananosin A		YREZDJJVCCDBTG-INQFUDPWSA-N	InChI=1S/C28H34O9/c1-9-13(2)28(30)37-23-15(4)14(3)22(29)16-10-19-25(36-12-35-19)27(34-8)20(16)21-17(23)11-18(31-5)24(32-6)26(21)33-7/h9-11,14-15,22-23,29H,12H2,1-8H3/b13-9+/t14-,15+,22-,23-/m1/s1	COc1cc2[C@H](OC(=O)C(\\C)=C\\C)[C@@H](C)[C@@H](C)[C@@H](O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC	C28H34O9	2-butenoic acid, 2-methyl-, (5R,6S,7R,8R)-5,6,7,8-tetrahydro-8-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl ester, (2E)-	514.56420				pmid	21381710;	;formula	C28H34O9
chebi:51912				6-dimethylamino-2-naphthoic acid		6-(dimethylamino)-2-naphthoic acid	InChI=1S/C13H13NO2/c1-14(2)12-6-5-9-7-11(13(15)16)4-3-10(9)8-12/h3-8H,1-2H3,(H,15,16)	OAPBBTYSMWBVPM-UHFFFAOYSA-N	215.24786	6-(dimethylamino)naphthalene-2-carboxylic acid	CN(C)c1ccc2cc(ccc2c1)C(O)=O	C13H13NO2				beilstein	2805490;	;formula	C13H13NO2
chebi:131216				LSM-13215		487.591	C1CC(C1)C(=O)N2[C@H]3CN4C(=CC=C(C4=O)C=CC5=CC=CC=C5)[C@@H]2[C@@H]([C@H]3CO)C(=O)NCC6CC6	InChI=1S/C29H33N3O4/c33-17-22-24-16-31-23(14-13-21(28(31)35)12-11-18-5-2-1-3-6-18)26(32(24)29(36)20-7-4-8-20)25(22)27(34)30-15-19-9-10-19/h1-3,5-6,11-14,19-20,22,24-26,33H,4,7-10,15-17H2,(H,30,34)/t22-,24-,25+,26+/m0/s1	C29H33N3O4	IAXCLMCZIRASFG-ADXHGGABSA-N		chebi:46770		lincs	LSM-13215;	;formula	C29H33N3O4
chebi:31046				2-hydroxyhexano-6-lactone		HUFRMAUWIZDZIJ-UHFFFAOYSA-N	OC1CCCCOC1=O	1-Oxa-2-oxo-3-hydroxycycloheptane	3-hydroxyoxepan-2-one	InChI=1S/C6H10O3/c7-5-3-1-2-4-9-6(5)8/h5,7H,1-4H2	130.14180	C6H10O3		chebi:50239		cas	80816-54-2;	;kegg	C12314;	;formula	C6H10O3
chebi:128334				N-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		InChI=1S/C30H46F3N3O5/c1-20-16-36(21(2)19-37)29(39)25-15-24(34-28(38)12-13-30(31,32)33)10-11-26(25)41-22(3)7-5-6-14-40-27(20)18-35(4)17-23-8-9-23/h10-11,15,20-23,27,37H,5-9,12-14,16-19H2,1-4H3,(H,34,38)/t20-,21+,22-,27+/m1/s1	585.700	PHMVYNHJMOYKRN-RYBWSMFQSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3CC3	C30H46F3N3O5		chebi:24995		lincs	LSM-39889;	;formula	C30H46F3N3O5
chebi:28320		chebi:27249	chebi:9900		tetrahydrocortisol		5beta-Tetrahydrocortisol	InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18-,19+,20+,21+/m1/s1	Tetrahydrohydrocortisone	Tetrahydrocortisol	Urocortisol	3alpha,11beta,17,21-tetrahydroxy-5beta-pregnan-20-one	366.49166	[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]3([H])[C@@]1(C)CC[C@@H](O)C2	AODPIQQILQLWGS-GXBDJPPSSA-N	5beta-Pregnane-3alpha,11beta,17alpha,21-tetrol-20-one	3alpha,5beta-Tetrahydrocortisol	C21H34O5		chebi:36885	chebi:36835		beilstein	2628640;	;cas	53-02-1;	;kegg	C05472;	;formula	C21H34O5;	;lipid_maps_instance	LMST02030099
chebi:124728				1-cyclohexyl-3-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	JQDBFISYHKVRFB-QFWOEDSFSA-N	C31H50N4O4	InChI=1S/C31H50N4O4/c1-22-18-35(23(2)21-36)30(37)17-25-16-27(33-31(38)32-26-12-8-5-9-13-26)14-15-28(25)39-29(22)20-34(3)19-24-10-6-4-7-11-24/h14-16,22-24,26,29,36H,4-13,17-21H2,1-3H3,(H2,32,33,38)/t22-,23+,29+/m0/s1	542.754		chebi:35618		lincs	LSM-36170;	;formula	C31H50N4O4
chebi:25865				penicillanic acids				chebi:35992	chebi:33575		formula	
chebi:108739				N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	564.717	InChI=1S/C32H44N4O5/c1-22-19-36(23(2)21-37)31(39)18-25-17-27(33-30(38)16-24-10-6-4-7-11-24)14-15-28(25)41-29(22)20-35(3)32(40)34-26-12-8-5-9-13-26/h4,6-7,10-11,14-15,17,22-23,26,29,37H,5,8-9,12-13,16,18-21H2,1-3H3,(H,33,38)(H,34,40)/t22-,23+,29+/m0/s1	C32H44N4O5	JWXWRTLQHUTWJR-QFWOEDSFSA-N		chebi:22160		lincs	LSM-20138;	;formula	C32H44N4O5
chebi:127631				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		C29H32Cl2N4O4	InChI=1S/C29H32Cl2N4O4/c1-18-14-35(19(2)17-36)29(38)23-13-22(33-28(37)21-8-10-32-11-9-21)5-7-26(23)39-27(18)16-34(3)15-20-4-6-24(30)25(31)12-20/h4-13,18-19,27,36H,14-17H2,1-3H3,(H,33,37)/t18-,19+,27-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	571.496	GNLIZSFOCYRQDY-CUMRGQLISA-N		chebi:25529		lincs	LSM-39188;	;formula	C29H32Cl2N4O4
chebi:130226				(1S)-1'-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		466.549	FPDZONGDWBEUFP-JOCHJYFZSA-N	InChI=1S/C26H31FN4O3/c1-16(2)28-25(33)31-15-26(13-30(14-26)11-17-4-6-18(27)7-5-17)23-20-9-8-19(34-3)10-21(20)29-24(23)22(31)12-32/h4-10,16,22,29,32H,11-15H2,1-3H3,(H,28,33)/t22-/m1/s1	CC(C)NC(=O)N1CC2(CN(C2)CC3=CC=C(C=C3)F)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC	C26H31FN4O3				lincs	LSM-41775;	;formula	C26H31FN4O3
chebi:96731				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-phenoxybenzenesulfonamide		InChI=1S/C28H37N5O6S/c1-21-16-33(22(2)19-34)28(35)10-7-15-32-17-23(29-30-32)20-38-27(21)18-31(3)40(36,37)26-13-11-25(12-14-26)39-24-8-5-4-6-9-24/h4-6,8-9,11-14,17,21-22,27,34H,7,10,15-16,18-20H2,1-3H3/t21-,22-,27-/m0/s1	SYWTUHWEQAODFK-BERHBOFZSA-N	C28H37N5O6S	571.690	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)N=N2)[C@@H](C)CO		chebi:35618		lincs	LSM-8110;	;formula	C28H37N5O6S
chebi:113573				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CNC)[C@@H](C)CO	C21H27N5O4	InChI=1S/C21H27N5O4/c1-13-11-26(14(2)12-27)21(29)15-5-4-6-16(19(15)30-18(13)10-22-3)25-20(28)17-9-23-7-8-24-17/h4-9,13-14,18,22,27H,10-12H2,1-3H3,(H,25,28)/t13-,14-,18-/m0/s1	413.471	TWHSADQACYCNBZ-DEYYWGMASA-N		chebi:37622		lincs	LSM-25005;	;formula	C21H27N5O4
chebi:58405				di-trans,poly-cis-undecaprenyl diphosphate(3-)		924.23850	InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-	{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphonato]oxy}phosphonate	C55H89O7P2	NTXGVHCCXVHYCL-NTDVEAECSA-K	di-trans,octa-cis-undecaprenyl diphosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O				beilstein	4287838;	;formula	C55H89O7P2
chebi:96693				(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-2-[[methyl(5-pyrimidinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C25H33N5O3	InChI=1S/C25H33N5O3/c1-17(2)6-7-20-8-22-24(28-11-20)33-23(14-29(5)13-21-9-26-16-27-10-21)18(3)12-30(25(22)32)19(4)15-31/h8-11,16-19,23,31H,12-15H2,1-5H3/t18-,19+,23-/m1/s1	KVTAKNNJYPDOHV-SELNLUPBSA-N	451.562	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)C)O[C@@H]1CN(C)CC3=CN=CN=C3)[C@@H](C)CO		chebi:35618		lincs	LSM-8072;	;formula	C25H33N5O3
chebi:95865				3-fluoro-N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		InChI=1S/C28H34FN3O4/c1-18(2)8-6-9-21-12-24-26(30-14-21)36-25(19(3)15-32(28(24)35)20(4)17-33)16-31(5)27(34)22-10-7-11-23(29)13-22/h7,10-14,18-20,25,33H,8,15-17H2,1-5H3/t19-,20+,25+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC(C)C)O[C@H]1CN(C)C(=O)C3=CC(=CC=C3)F)[C@@H](C)CO	495.587	DGMJKRBCRMVRNT-RNHFSVANSA-N	C28H34FN3O4				lincs	LSM-7244;	;formula	C28H34FN3O4
chebi:71411				beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc		GlcNAcbeta1-6GalNAcalpha	C16H28N2O11	InChI=1S/C16H28N2O11/c1-5(20)17-9-13(24)12(23)8(28-15(9)26)4-27-16-10(18-6(2)21)14(25)11(22)7(3-19)29-16/h7-16,19,22-26H,3-4H2,1-2H3,(H,17,20)(H,18,21)/t7-,8-,9-,10-,11-,12+,13-,14-,15+,16-/m1/s1	GlcNAcb1-6GalNAca	424.40030	ZNYQSCCJIAFAQX-FJSBWOFQSA-N	2-acetamido-6-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-alpha-D-galactopyranose	beta-D-GlcNAc-(1->6)-alpha-D-GalNAc	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-alpha-D-galactopyranose	N-acetyl-beta-D-glucosaminyl-(1->6)-N-acetyl-alpha-D-galactosamine	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O		chebi:61580		pmid	19443021	25568069;	;formula	C16H28N2O11
chebi:4791				endosulfan		Endosulfan	ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl	1,4,5,6,7,7-Hexachloro-8,9,10-trinorborn-5-en-2,3-ylenedimethyl sulphite	1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dimethanol cyclic sulfite	InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2	C9H6Cl6O3S	alpha,beta-1,2,3,4,7,7-Hexachlorobicyclo(2.2.1)-2-heptene-5,6-bisoxymethylene sulfite	Benzoepin	6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepine 3-oxide	RDYMFSUJUZBWLH-UHFFFAOYSA-N	1,9,10,11,12,12-hexachloro-4,6-dioxa-5-thiatricyclo[7.2.1.0(2,8)]dodec-10-ene 5-oxide	406.92434				wikipedia	Endosulfan;	;beilstein	1262315;	;kegg	C11090;	;formula	C9H6Cl6O3S;	;cas	115-29-7;	;patent	ZW5287	CN103074276	CN102601109;	;reaxys	1262315
chebi:128745				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide		QTKSJTZHLLMPJE-DRSNIGMVSA-N	InChI=1S/C23H31N3O5S/c1-16-14-26(17(2)15-27)23(28)12-18-11-19(9-10-21(18)31-22(16)13-24-3)25-32(29,30)20-7-5-4-6-8-20/h4-11,16-17,22,24-25,27H,12-15H2,1-3H3/t16-,17-,22-/m1/s1	461.576	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CNC)[C@H](C)CO	C23H31N3O5S		chebi:35358		lincs	LSM-40299;	;formula	C23H31N3O5S
chebi:88975				DG(18:4(6Z,9Z,12Z,15Z)/22:0/0:0)		1-Stearidonoyl-2-behenoyl-sn-glycerol	Diacylglycerol	DAG(18:4w3/22:0)	Diglyceride	DG(18:4w3/22:0)	Diacylglycerol(18:4/22:0)	673.062	(2S)-1-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl docosanoate	DAG(18:4/22:0)	Diacylglycerol(40:4)	GIMCDLCIXKQLOR-NPZKRYRUSA-N	C43H76O5	InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,27,29,41,44H,3-5,7,9-11,13,15-17,19-22,24-26,28,30-40H2,1-2H3/b8-6-,14-12-,23-18-,29-27-/t41-/m0/s1	Diacylglycerol(18:4w3/22:0)	DG(18:4/22:0)	DG(40:4)	Diacylglycerol(18:4n3/22:0)	O(C[C@](CO)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])C(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	DAG(40:4)	DG(18:4n3/22:0)	DAG(18:4n3/22:0)		chebi:18035		hmdb	HMDB07347;	;pmid	20671299;	;formula	C43H76O5
chebi:24374				glycine oxazolecarboxylic acid		2-aminomethyl-4-oxazolecarboxylic acid	glycine oxazolecarboxylic acid		chebi:83820		formula	
chebi:77707				diethylamine NONOate		InChI=1S/C4H11N3O2.C4H11N/c1-3-6(4-2)7(9)5-8;1-3-5-4-2/h9H,3-4H2,1-2H3;5H,3-4H2,1-2H3	CCNCC.CCN(CC)N(O)N=O	C8H22N4O2	N-ethylethanaminium 1,1-diethyl-3-oxotriazan-2-olate	DEA/NO	LBJLVZKEUWCGIA-UHFFFAOYSA-N	1,1-diethyl-2-hydroxy-3-oxotriazane--N-ethylethanamine (1/1)	206.28590	DEA NONOate				pmid	24480299	24144050	24259545	24626462;	;formula	C8H22N4O2;	;reaxys	8435159
chebi:123027				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		NNNMMCMDOXLHLD-FWSIMYTDSA-N	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC=CC=N5	InChI=1S/C28H27F3N4O5/c29-28(30,31)16-4-6-17(7-5-16)34-27(38)35-18-8-9-23-21(11-18)22-12-20(39-24(15-36)26(22)40-23)13-25(37)33-14-19-3-1-2-10-32-19/h1-11,20,22,24,26,36H,12-15H2,(H,33,37)(H2,34,35,38)/t20-,22+,24-,26-/m1/s1	C28H27F3N4O5	556.534				lincs	LSM-34470;	;formula	C28H27F3N4O5
chebi:106156				1-[[(2S,3S)-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		OSFPASGWEYOZJM-GSHUGGBRSA-N	C25H33FN4O4	CCCNC(=O)N(C)C[C@@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC=C3F)[C@H](C)CO)C	InChI=1S/C25H33FN4O4/c1-5-10-27-25(33)29(4)14-22-16(2)13-30(17(3)15-31)24(32)20-11-18(12-28-23(20)34-22)19-8-6-7-9-21(19)26/h6-9,11-12,16-17,22,31H,5,10,13-15H2,1-4H3,(H,27,33)/t16-,17+,22+/m0/s1	472.553				lincs	LSM-17517;	;formula	C25H33FN4O4
chebi:33706				beta-amino acid		beta-amino acid	beta-amino acids		chebi:83820		formula	
chebi:97352				(2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-3-(hydroxymethyl)-1-(2-methoxyacetyl)-2-(morpholine-4-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		C25H33N3O6	InChI=1S/C25H33N3O6/c1-33-15-21(30)28-22-18(19(14-29)23(28)25(32)26-9-11-34-12-10-26)13-27-20(22)8-7-17(24(27)31)16-5-3-2-4-6-16/h5,7-8,18-19,22-23,29H,2-4,6,9-15H2,1H3/t18-,19-,22+,23-/m1/s1	COCC(=O)N1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CCCCC4)[C@H]([C@@H]1C(=O)N5CCOCC5)CO	471.547	OPCBHRVVWMXJRO-PJIZGREPSA-N		chebi:22475		lincs	LSM-8731;	;formula	C25H33N3O6
chebi:89826				DG(22:2(13Z,16Z)/16:0/0:0)		Diacylglycerol(22:2n6/16:0)	Diacylglycerol	Diacylglycerol(22:2/16:0)	Diglyceride	DG(22:2w6/16:0)	DAG(38:2)	DAG(22:2n6/16:0)	C41H76O5	Diacylglycerol(22:2w6/16:0)	InChI=1S/C41H76O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,39,42H,3-10,12,14-16,19-38H2,1-2H3/b13-11-,18-17-/t39-/m0/s1	DG(22:2n6/16:0)	1-Docosadienoyl-2-palmitoyl-sn-glycerol	649.041	DAG(22:2/16:0)	DG(22:2/16:0)	(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (13Z,16Z)-docosa-13,16-dienoate	UBTDFTXXEMBGHF-QIXAIMDBSA-N	Diacylglycerol(38:2)	DAG(22:2w6/16:0)	C([C@@](COC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O	DG(38:2)		chebi:18035		hmdb	HMDB07649;	;pmid	20671299;	;formula	C41H76O5
chebi:101732				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-N-[3-(4-morpholinyl)propyl]-6-oxo-1-propyl-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C27H37N5O4/c1-2-11-31-24-21(17-32-23(24)5-4-20(27(32)35)19-6-9-28-10-7-19)22(18-33)25(31)26(34)29-8-3-12-30-13-15-36-16-14-30/h4-7,9-10,21-22,24-25,33H,2-3,8,11-18H2,1H3,(H,29,34)/t21-,22-,24+,25-/m1/s1	495.615	CCCN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC=NC=C4)[C@H]([C@@H]1C(=O)NCCCN5CCOCC5)CO	DECXYAQNRLUUJQ-YQIMAOPZSA-N	C27H37N5O4				lincs	LSM-13094;	;formula	C27H37N5O4
chebi:107772				5-(4-morpholinylsulfonyl)-N-[4-(trifluoromethoxy)phenyl]-2-furancarboxamide		420.362	KNPFPXMLKVJIFZ-UHFFFAOYSA-N	C1COCCN1S(=O)(=O)C2=CC=C(O2)C(=O)NC3=CC=C(C=C3)OC(F)(F)F	InChI=1S/C16H15F3N2O6S/c17-16(18,19)27-12-3-1-11(2-4-12)20-15(22)13-5-6-14(26-13)28(23,24)21-7-9-25-10-8-21/h1-6H,7-10H2,(H,20,22)	C16H15F3N2O6S				lincs	LSM-19149;	;formula	C16H15F3N2O6S
chebi:59002				N-arachidonoylglycinate		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCC([O-])=O	360.51030	N-(5Z,8Z,10E,14Z)-eicosatetraenoyl-glycine	C22H34NO3	N-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]glycinate	InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/p-1/b7-6-,10-9-,13-12-,16-15-	YLEARPUNMCCKMP-DOFZRALJSA-M		chebi:57670		formula	C22H34NO3
chebi:63630		chebi:9617		tolcapone		3,4-dihydroxy-4'-methyl-5-nitrobenzophenone	273.24080	3,4-dihydroxy-5-nitro-4'-methylbenzophenone	Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O	(3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone	tolcapone	InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3	4'-methyl-3,4-dihydroxy-5-nitrobenzophenone	3,4-Dihydroxy-4'-methyl-5-nitrobenzophenone	C14H11NO5	MIQPIUSUKVNLNT-UHFFFAOYSA-N		chebi:86421	chebi:22726		wikipedia	Tolcapone;	;lincs	LSM-5282;	;kegg	D00786;	;formula	C14H11NO5;	;patent	US5236952	EP237929;	;drugbank	DB00323;	;pmid	21521027	20381177	22136163	20502133;	;reaxys	8151577
chebi:9211				soyasaponin I		soyasaponin Bb	PTDAHAWQAGSZDD-IOVCITQVSA-N	soyasaponin 1	C48H78O18	[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C	943.12210	Soyasaponin I	(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid	InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1	(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid				kegg	C08983;	;formula	C48H78O18;	;patent	JP2010018552;	;cas	51330-27-9;	;metacyc	CPD-13255;	;pmid	20923188	19060406	20350545	1294698	9501471	11394903	9491761;	;knapsack	C00003553;	;reaxys	5375730
chebi:116458				4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester		InChI=1S/C18H18N4O3S2/c1-3-25-17(24)12-6-8-13(9-7-12)19-15(23)11-27-18-21-20-16(22(18)2)14-5-4-10-26-14/h4-10H,3,11H2,1-2H3,(H,19,23)	CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C)C3=CC=CS3	402.493	YKBCCEUTWLIFOK-UHFFFAOYSA-N	C18H18N4O3S2		chebi:48470		lincs	LSM-27912;	;formula	C18H18N4O3S2
chebi:104628				4-(dimethylamino)-N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		548.759	C30H52N4O5	InChI=1S/C30H52N4O5/c1-22-19-34(23(2)21-35)30(37)26-18-25(32(6)7)14-15-27(26)39-24(3)12-9-10-17-38-28(22)20-33(8)29(36)13-11-16-31(4)5/h14-15,18,22-24,28,35H,9-13,16-17,19-21H2,1-8H3/t22-,23-,24+,28-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	FCDOAUZTELHSSL-UKWMHNODSA-N		chebi:24995		lincs	LSM-15991;	;formula	C30H52N4O5
chebi:120332				N-[2-[(2S,5S,6R)-5-[[cyclobutyl(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide		362.424	C18H26N4O4	InChI=1S/C18H26N4O4/c23-11-16-14(22-17(24)12-2-1-3-12)5-4-13(26-16)6-7-21-18(25)15-10-19-8-9-20-15/h8-10,12-14,16,23H,1-7,11H2,(H,21,25)(H,22,24)/t13-,14-,16-/m0/s1	DHOFHCIZNIPSHR-DZKIICNBSA-N	C1CC(C1)C(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCNC(=O)C3=NC=CN=C3				lincs	LSM-31775;	;formula	C18H26N4O4
chebi:15785		chebi:11236	chebi:564	chebi:11185	chebi:18958		1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine		1-(1-Alkenyl)-sn-glycero-3-phosphoethanolamine	1-Alkenylglycerophosphoethanolamine	240.17090	[H][C@](O)(COC=C[*])COP(O)(=O)OCCN	C7H15NO6PR		chebi:52330	chebi:76170		kegg	C04635;	;formula	C7H15NO6PR
chebi:38120				but-3-en-4-olide		O=C1CC=CO1	4-hydroxy-3-butenoic acid gamma-lactone	InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1,3H,2H2	beta,gamma-crotonolactone	alpha-Crotonolactone	84.07336	2-oxo-2,3-dihydrofuran	2-furanone	C4H4O2	RHDGNLCLDBVESU-UHFFFAOYSA-N	2(3H)-furanone	alpha-furanone	furan-2(3H)-one	alpha-crotonolactone		chebi:50523		cas	20825-71-2;	;beilstein	1362;	;kegg	C17602;	;formula	C4H4O2
chebi:79898				6-(2-Chloroallylthio)purine		226.68600	DHCQTENXTQSPQS-UHFFFAOYSA-N	C8H7ClN4S	InChI=1S/C8H7ClN4S/c1-5(9)2-14-8-6-7(11-3-10-6)12-4-13-8/h3-4H,1-2H2,(H,10,11,12,13)	ClC(=C)CSc1ncnc2nc[nH]c12		chebi:35666		kegg	C15397;	;formula	C8H7ClN4S
chebi:122693				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		C28H40N4O4S	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4	BRQCDNWRPXIVHI-RNHFSVANSA-N	528.709	InChI=1S/C28H40N4O4S/c1-19-15-32(17-26-29-12-13-37-26)20(2)18-36-24-11-10-22(30-27(33)21-8-6-5-7-9-21)14-23(24)28(34)31(3)16-25(19)35-4/h10-14,19-21,25H,5-9,15-18H2,1-4H3,(H,30,33)/t19-,20+,25+/m1/s1		chebi:24995		lincs	LSM-34136;	;formula	C28H40N4O4S
chebi:40279		chebi:40276	chebi:2601		allopurinol		4H-Pyrazolo(3,4-d)pyrimidin-4-one	4-Hydroxypyrazolopyrimidine	4-Hydroxy-1H-pyrazolo(3,4-d)pyrimidine	4'-Hydroxypyrazolol(3,4-d)pyrimidine	4-HPP	136.11150	Zyloprim (TN)	4-Hydroxypyrazolyl(3,4-d)pyrimidine	1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidine-4-one	Alopurinol	1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one	4-Hydroxy-3,4-pyrazolopyrimidine	C5H4N4O	Allopurinolum	Oc1ncnc2[nH]ncc12	AL-100	Allopurinol	1H-pyrazolo[3,4-d]pyrimidin-4-ol	OFCNXPDARWKPPY-UHFFFAOYSA-N	InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)	1H-Pyrazolo(3,4-d)pyrimidin-4-ol	4-Hydroxypyrazolo(3,4-d)pyrimidine				wikipedia	Allopurinol;	;cas	315-30-0;	;lincs	LSM-5919;	;kegg	D00224;	;formula	C5H4N4O	136.11150;	;beilstein	608611;	;drugbank	DB00437;	;pmid	24591375	7602118	24590210	16650385	24395556	11333159;	;reaxys	608611
chebi:982				2-Aceto-2-hydroxybutanoate		CCC(O)(C(C)=O)C(O)=O	InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)	C6H10O4	2-Aceto-2-hydroxybutanoate	VUQLHQFKACOHNZ-UHFFFAOYSA-N	146.141		chebi:24654		kegg	C00659;	;formula	C6H10O4
chebi:84977				(2E,6E,10E,14E)-omega-hydroxygeranylgeranic acid		C20H32O3	ALVRYIMWRLMAGB-DBXJBYPCSA-N	InChI=1S/C20H32O3/c1-16(10-6-12-18(3)14-20(22)23)8-5-9-17(2)11-7-13-19(4)15-21/h9-10,13-14,21H,5-8,11-12,15H2,1-4H3,(H,22,23)/b16-10+,17-9+,18-14+,19-13+	320.46630	(2E,6E,10E,14E)-16-hydroxygeranylgeranic acid	C\\C(CO)=C/CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C(O)=O	(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid		chebi:79020	chebi:73155	chebi:24654	chebi:62499		pmid	19933331;	;formula	C20H32O3
chebi:88157				cis-3-hydroxy-D-proline		BJBUEDPLEOHJGE-IUYQGCFVSA-N	(+)-cis-(2R,3S)-3-hydroxyproline	[C@@H]1([C@H](CCN1)O)C(O)=O	131.130	(3S)-3-hydroxy-D-proline	C5H9NO3	InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m0/s1		chebi:64368		pmid	22528483	15471504	24980702;	;formula	C5H9NO3;	;reaxys	471961
chebi:125981				N-[[(4S,5R)-8-(3-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide		497.609	InChI=1S/C26H31N3O5S/c1-17-14-29(18(2)16-30)35(32,33)25-10-9-22(21-6-4-5-19(11-21)13-27)12-23(25)34-24(17)15-28(3)26(31)20-7-8-20/h4-6,9-12,17-18,20,24,30H,7-8,14-16H2,1-3H3/t17-,18-,24-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)C(=O)C4CC4)[C@@H](C)CO	C26H31N3O5S	RFBFKJWIMZCTJL-XFAGBWLFSA-N		chebi:18379		lincs	LSM-37548;	;formula	C26H31N3O5S
chebi:50226				7-methyl-GTP(1+)		InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p+1/t4-,6-,7-,10-/m1/s1	DKVRNHPCAOHRSI-KQYNXXCUSA-O	538.21490	C11H19N5O14P3	7-methylguanosine 5'-(tetrahydrogen triphosphate)	C[n+]1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12		chebi:37121		beilstein	4081212;	;formula	C11H19N5O14P3
chebi:112825				3-hydroxy-4-[1-(phenylhydrazo)-2-(2-quinolinyl)ethylidene]-1-cyclohexa-2,5-dienone		InChI=1S/C23H19N3O2/c27-19-12-13-20(23(28)15-19)22(26-25-17-7-2-1-3-8-17)14-18-11-10-16-6-4-5-9-21(16)24-18/h1-13,15,25-26,28H,14H2	LIXKUDYEBMXPCR-UHFFFAOYSA-N	C1=CC=C(C=C1)NNC(=C2C=CC(=O)C=C2O)CC3=NC4=CC=CC=C4C=C3	369.417	C23H19N3O2				lincs	LSM-24235;	;formula	C23H19N3O2
chebi:117218				3-(4-butyl-3,5-dimethyl-1-pyrazolyl)-5-methyl-[1,2,4]triazino[5,6-b]indole		JGYUFMKJXJBMCG-UHFFFAOYSA-N	CCCCC1=C(N(N=C1C)C2=NC3=C(C4=CC=CC=C4N3C)N=N2)C	C19H22N6	InChI=1S/C19H22N6/c1-5-6-9-14-12(2)23-25(13(14)3)19-20-18-17(21-22-19)15-10-7-8-11-16(15)24(18)4/h7-8,10-11H,5-6,9H2,1-4H3	334.419				lincs	LSM-28667;	;formula	C19H22N6
chebi:45733				(5R)-5-[(2R)-2-hydroxynonyl]-beta-D-xylulofuranosyl alpha-D-glucopyranoside		2-[3,4-DIHYDROXY-2-HYDROXYMETHYL-5-(2-HYDROXY-NONYL)-TETRAHYDRO-FURAN-2-YLOXY]-6-HYDROXYMETHYL-TETRA HYDRO-PYRAN-3,4,5-TRIOL	[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@@]2(O[C@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]	IMFJFQAURAFEAH-ZLSOQEJISA-N	C20H38O11	454.50912	InChI=1S/C20H38O11/c1-2-3-4-5-6-7-11(23)8-12-15(25)18(28)20(10-22,30-12)31-19-17(27)16(26)14(24)13(9-21)29-19/h11-19,21-28H,2-10H2,1H3/t11-,12-,13-,14-,15-,16+,17-,18+,19-,20+/m1/s1	(5R)-5-[(2R)-2-hydroxynonyl]-beta-D-xylulofuranosyl alpha-D-glucopyranoside				pdbechem	SUM;	;formula	C20H38O11
chebi:78070				10(R)-HPO(6,8,12)TrE(1-)		(6Z,8E,10R,12Z)-hydroperoxyoctadecatrienoate	(6Z,8E,10R,12Z)-hydroperoxyoctadecatrienoate(1-)	C18H29O4	(6Z,8E,10R,12Z)-10-hydroperoxyoctadeca-6,8,12-trienoate	309.42100	CCCCC\\C=C/C[C@@H](OO)\\C=C\\C=C/CCCCC([O-])=O	NBHLHVQEXIPLAI-NHRFXGAXSA-M	InChI=1S/C18H30O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h6,8-9,11-12,15,17,21H,2-5,7,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-6-,11-8-,15-12+/t17-/m1/s1		chebi:83342		formula	C18H29O4
chebi:130412				N-[[(2S,3S)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		C28H35N3O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C28H35N3O4/c1-19-16-31(20(2)18-32)28(34)24-14-23(21-10-6-4-7-11-21)15-29-26(24)35-25(19)17-30(3)27(33)22-12-8-5-9-13-22/h5,8-10,12-15,19-20,25,32H,4,6-7,11,16-18H2,1-3H3/t19-,20-,25+/m0/s1	477.596	CZYAMEAXHYAFHA-ZYLNGJIFSA-N		chebi:22702		lincs	LSM-41961;	;formula	C28H35N3O4
chebi:107061				1-(2,4-dinitroanilino)-3-(4-propan-2-yloxyphenyl)pyrrolidine-2,5-dione		C19H18N4O7	InChI=1S/C19H18N4O7/c1-11(2)30-14-6-3-12(4-7-14)15-10-18(24)21(19(15)25)20-16-8-5-13(22(26)27)9-17(16)23(28)29/h3-9,11,15,20H,10H2,1-2H3	CC(C)OC1=CC=C(C=C1)C2CC(=O)N(C2=O)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]	MWQHYFBKDKJTSZ-UHFFFAOYSA-N	414.370				lincs	LSM-18415;	;formula	C19H18N4O7
chebi:66895				peginesatide acetate		Omontys	C231H350N62O58S6(C2H4O)n.(C2H4O2)2	peginesatide diacetate	AF37702				cas	1185870-58-9;	;kegg	D09947;	;pmid	22592927	22690453	22683926	22745925;	;formula	C231H350N62O58S6(C2H4O)n.(C2H4O2)2
chebi:18613				(8alpha-FAD)-L-histidine		(8alpha-FAD)-L-histidine		chebi:84076		formula	
chebi:108832				1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C24H29F3N4O4/c1-14-12-31(15(2)13-32)22(33)18-5-4-6-19(21(18)35-20(14)11-28-3)30-23(34)29-17-9-7-16(8-10-17)24(25,26)27/h4-10,14-15,20,28,32H,11-13H2,1-3H3,(H2,29,30,34)/t14-,15+,20-/m1/s1	C24H29F3N4O4	KNPSDLIHJHZPLR-QEEYODRMSA-N	494.508	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CNC)[C@@H](C)CO				lincs	LSM-20231;	;formula	C24H29F3N4O4
chebi:103941				2-(4,5-dihydro-1H-imidazol-2-ylthio)-N-[3-(trifluoromethyl)phenyl]acetamide		InChI=1S/C12H12F3N3OS/c13-12(14,15)8-2-1-3-9(6-8)18-10(19)7-20-11-16-4-5-17-11/h1-3,6H,4-5,7H2,(H,16,17)(H,18,19)	C1CN=C(N1)SCC(=O)NC2=CC=CC(=C2)C(F)(F)F	GSRUSEGVJQGBQN-UHFFFAOYSA-N	C12H12F3N3OS	303.305				lincs	LSM-15294;	;formula	C12H12F3N3OS
chebi:109789				2-[[1-oxo-2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino]-4-thiophen-2-yl-3-thiophenecarboxylic acid ethyl ester		CCOC(=O)C1=C(SC=C1C2=CC=CS2)NC(=O)CSC3=NC=NN3	InChI=1S/C15H14N4O3S3/c1-2-22-14(21)12-9(10-4-3-5-23-10)6-24-13(12)18-11(20)7-25-15-16-8-17-19-15/h3-6,8H,2,7H2,1H3,(H,18,20)(H,16,17,19)	C15H14N4O3S3	394.495	JRKDQGNFXYQKBA-UHFFFAOYSA-N				lincs	LSM-21217;	;formula	C15H14N4O3S3
chebi:99872				N-[(4S,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	487.633	WQZORWGHLUMPIH-MHPIHPPYSA-N	InChI=1S/C27H41N3O5/c1-18-14-30(15-20-5-6-20)19(2)17-35-24-8-7-22(28-26(31)21-9-11-34-12-10-21)13-23(24)27(32)29(3)16-25(18)33-4/h7-8,13,18-21,25H,5-6,9-12,14-17H2,1-4H3,(H,28,31)/t18-,19-,25-/m0/s1	C27H41N3O5		chebi:24995		lincs	LSM-11251;	;formula	C27H41N3O5
chebi:30113				di-mu-chloridobis(dichloridoaluminium)		266.68100	[Cl][Al-]1([Cl])[Cl+][Al-]([Cl])([Cl])[Cl+]1	dialuminium hexachloride	InChI=1S/2Al.4ClH.2Cl/h;;4*1H;;/q2*+1;;;;;2*+1/p-4	di-mu-chlorotetrachlorodialuminum	di-mu-chloridobis(dichloridoaluminium)	Al2Cl6	[Cl2Al(mu-Cl)2AlCl2]	YFORPUWFUQTTNV-UHFFFAOYSA-J	aluminum hexachloride				cas	13845-12-0;	;gmelin	3087;	;formula	Al2Cl6
chebi:69048				Merulin B, (rel)-		HYSZRAXVRXDIDT-MYPMTAMASA-N	C15H24O5	284.34810	InChI=1S/C15H24O5/c1-12(2)5-4-10(17)13(3)15(12)7-6-14(18,9-16)11(8-15)19-20-13/h11,16,18H,4-9H2,1-3H3/t11-,13+,14+,15-/m0/s1	CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@@]12CC[C@@]3(O)CO				pmid	21954864;	;formula	C15H24O5
chebi:32796		chebi:310	chebi:339	chebi:18651		(R)-2-hydroxyglutaric acid		(R)-2-Hydroxyglutarate	InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1	148.11402	C5H8O5	O[C@H](CCC(O)=O)C(O)=O	(R)-Hydroxyglutarate	(2R)-2-hydroxypentanedioic acid	HWXBTNAVRSUOJR-GSVOUGTGSA-N		chebi:17084		beilstein	1723806;	;kegg	C02911	C01087;	;reaxys	1723806;	;formula	C5H8O5;	;metacyc	R-2-HYDROXYGLUTARATE
chebi:109523				2-pyridinecarboxylic acid [2-(2,3-dichloroanilino)-2-oxoethyl] ester		AVYINTPRJGWUCL-UHFFFAOYSA-N	325.147	C1=CC=NC(=C1)C(=O)OCC(=O)NC2=C(C(=CC=C2)Cl)Cl	C14H10Cl2N2O3	InChI=1S/C14H10Cl2N2O3/c15-9-4-3-6-10(13(9)16)18-12(19)8-21-14(20)11-5-1-2-7-17-11/h1-7H,8H2,(H,18,19)		chebi:33859		lincs	LSM-20921;	;formula	C14H10Cl2N2O3
chebi:16273		chebi:996	chebi:11506		2-amino-3-oxo-4-(phosphonooxy)butanoic acid		LMKSRFWSQAKTOE-UHFFFAOYSA-N	C4H8NO7P	213.08262	NC(C(O)=O)C(=O)COP(O)(O)=O	2-amino-3-oxo-4-(phosphonooxy)butanoic acid	InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)		chebi:83925		formula	C4H8NO7P
chebi:1751				chromotropic acid		C10H8O8S2	Chromotropic acid	320.29772	4,5-dihydroxynaphthalene-2,7-disulfonic acid	HLVXFWDLRHCZEI-UHFFFAOYSA-N	4,5-Dihydroxynaphthalene-2,7-disulfonic acid	InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)	Oc1cc(cc2cc(cc(O)c12)S(O)(=O)=O)S(O)(=O)=O		chebi:36336		wikipedia	Chromotropic_acid;	;cas	148-25-4;	;kegg	C11323;	;formula	C10H8O8S2;	;beilstein	1827764;	;pmid	14663545	25172574;	;reaxys	1827764
chebi:64092				1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazinediium(2+)		GBR 12935 dication	C28H36N2O	1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazinediium	InChI=1S/C28H34N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,11-12,14-17,28H,10,13,18-24H2/p+2	C(C[NH+]1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1	GBR 12935(2+)	416.59820	RAQPOZGWANIDQT-UHFFFAOYSA-P				formula	C28H36N2O
chebi:69083				licorisoflavan A		COc1cc2OC[C@H](Cc2c(OC)c1CC=C(C)C)c1ccc(O)c(CC=C(C)C)c1O	438.55590	GDAAEAXMNLVRCZ-SFHVURJKSA-N	5-O-methyllicoricidin	4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol	InChI=1S/C27H34O5/c1-16(2)7-9-20-23(28)12-11-19(26(20)29)18-13-22-25(32-15-18)14-24(30-5)21(27(22)31-6)10-8-17(3)4/h7-8,11-12,14,18,28-29H,9-10,13,15H2,1-6H3/t18-/m0/s1	7-O-methyllicoricidin	C27H34O5	(+)-2',4'-dihydroxy-5,7-dimethoxy-6,3'-diprenylisoflavan		chebi:77002	chebi:35618		hmdb	HMDB34184;	;formula	C27H34O5;	;lipid_maps_instance	LMPK12080046;	;cas	129314-37-0;	;reaxys	5461708;	;pmid	22074222
chebi:38855		chebi:30397	chebi:34330	chebi:49405		3-chlorophenol		128.55600	3-chlorophenol	C6H5ClO	3-CHLOROPHENOL	m-chlorophenol	3-Chlorophenol	InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H	HORNXRXVQWOLPJ-UHFFFAOYSA-N	Oc1cccc(Cl)c1		chebi:38857		pmid	23427611	23479749	22939426;	;cas	108-43-0;	;pdbechem	3CH;	;kegg	C14270;	;gmelin	2880;	;formula	128.55600	C6H5ClO;	;beilstein	1634401;	;drugbank	DB01957;	;reaxys	1634401;	;metacyc	CPD-10868
chebi:99761				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		InChI=1S/C30H34N6O4S/c1-19-14-36(15-21-12-31-18-32-13-21)20(2)17-40-25-10-9-22(11-23(25)30(38)35(3)16-26(19)39-4)33-28(37)29-34-24-7-5-6-8-27(24)41-29/h5-13,18-20,26H,14-17H2,1-4H3,(H,33,37)/t19-,20+,26-/m0/s1	AMMFZKQUXZGGMQ-UNVFRBQDSA-N	C30H34N6O4S	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CN=CN=C5	574.696		chebi:24995		lincs	LSM-11140;	;formula	C30H34N6O4S
chebi:518305		chebi:46536		2,5-dimethylaniline		1-amino-2,5-dimethylbenzene	InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3	VOWZNBNDMFLQGM-UHFFFAOYSA-N	2-amino-1,4-xylene	2,5-dimethylphenylamine	6-methyl-m-toluidine	2,5-DIMETHYLANILINE	2-amino-p-xylene	121.17960	C8H11N	2-amino-1,4-dimethylbenzene	2,5-dimethylbenzeneamine	2,5-dimethylaniline	2,5-Dimethyl-benzenamine	2,5-xylidine	2,5-xylidene	Cc1ccc(C)c(N)c1	p-xylidine	5-methyl-o-toluidine	p-dimethylaniline	2,5-dimethylbenzenamine		chebi:50471		wikipedia	2\,5-Xylidine;	;cas	95-78-3;	;pdbechem	XYD;	;kegg	C18993;	;formula	121.17960	C8H11N;	;beilstein	2205178;	;drugbank	DB02163;	;pmid	20188874	17482318;	;reaxys	2205178
chebi:110874				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C31H46N4O5/c1-6-16-34(5)20-29-22(2)19-35(23(3)21-36)31(38)27-18-26(33-30(37)25-12-14-32-15-13-25)10-11-28(27)40-24(4)9-7-8-17-39-29/h10-15,18,22-24,29,36H,6-9,16-17,19-21H2,1-5H3,(H,33,37)/t22-,23-,24+,29-/m1/s1	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H](CCCCO1)C)[C@H](C)CO)C	554.722	C31H46N4O5	UGZNIWWZAWAINA-IDCDSMMUSA-N		chebi:24995		lincs	LSM-22318;	;formula	C31H46N4O5
chebi:100840				LSM-12214		YDHXSWOLXDIZHC-KJYLGWKASA-N	C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21-,22-,23+/m0/s1	473.563		chebi:24995		lincs	LSM-12214;	;formula	C25H35N3O6
chebi:133835				Yanuthone F		C/C(=C\\CC\\C(\\C)=C\\C[C@]12C(C=C([C@H]([C@H]1O2)O)C)=O)/CC/C=C(\\C)/CO	360.488	C22H32O4	InChI=1S/C22H32O4/c1-15(8-6-10-17(3)14-23)7-5-9-16(2)11-12-22-19(24)13-18(4)20(25)21(22)26-22/h7,10-11,13,20-21,23,25H,5-6,8-9,12,14H2,1-4H3/b15-7+,16-11+,17-10+/t20-,21-,22+/m1/s1	QJQOZQGLFNQSKQ-TVXDRXDOSA-N		chebi:133075		formula	C22H32O4
chebi:128400				(1R)-N-cyclohexyl-1-(hydroxymethyl)-7-methoxy-1',9-dimethyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		CN1CCC2(CC1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)NC5CCCCC5	InChI=1S/C26H38N4O3/c1-28-13-11-26(12-14-28)17-30(25(32)27-18-7-5-4-6-8-18)22(16-31)24-23(26)20-10-9-19(33-3)15-21(20)29(24)2/h9-10,15,18,22,31H,4-8,11-14,16-17H2,1-3H3,(H,27,32)/t22-/m0/s1	C26H38N4O3	454.606	VCUNUYLSVMARMQ-QFIPXVFZSA-N				lincs	LSM-39955;	;formula	C26H38N4O3
chebi:65748				desacetylpyramidaglain D		XFSOIGVOVJTBKR-ISCMDCNBSA-N	InChI=1S/C38H40N2O8/c1-45-27-18-16-26(17-19-27)38-31(24-12-6-4-7-13-24)33(35(42)40-21-11-10-20-39-34(41)25-14-8-5-9-15-25)37(44,36(38)43)32-29(47-3)22-28(46-2)23-30(32)48-38/h4-9,12-19,22-23,31,33,36,43-44H,10-11,20-21H2,1-3H3,(H,39,41)(H,40,42)/t31-,33+,36+,37-,38-/m0/s1	C38H40N2O8	[H][C@]1(C(=O)NCCCCNC(=O)c2ccccc2)[C@]([H])(c2ccccc2)[C@@]2(Oc3cc(OC)cc(OC)c3[C@@]1(O)[C@H]2O)c1ccc(OC)cc1	652.73280	(2R,3R,4S,5R,10R)-N-[4-(benzoylamino)butyl]-5,10-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-3-phenyl-2,3,4,5-tetrahydro-2,5-methano-1-benzoxepine-4-carboxamide		chebi:51683	chebi:35681	chebi:71504	chebi:22702	chebi:26878		pmid	17707871;	;formula	C38H40N2O8;	;reaxys	15836653
chebi:125116				(1S,5R)-N-(2-fluorophenyl)-7-[4-(3-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide		C25H24FN3O2	417.476	COC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)NC5=CC=CC=C5F	InChI=1S/C25H24FN3O2/c1-31-19-6-4-5-18(13-19)16-9-11-17(12-10-16)24-22-14-29(15-23(24)27-22)25(30)28-21-8-3-2-7-20(21)26/h2-13,22-24,27H,14-15H2,1H3,(H,28,30)/t22-,23+,24?	PDIHLXLTWKYKAJ-VSGJHWFKSA-N				lincs	LSM-36578;	;formula	C25H24FN3O2
chebi:120189				2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		InChI=1S/C22H31N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-8,16,18-20,26H,9-15H2,1H3,(H,23,27)(H,24,28)/t16-,18-,19+,20+/m1/s1	417.499	C22H31N3O5	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3	NQVHKOMHSOOYQX-LMCOJAPRSA-N		chebi:22475		lincs	LSM-31632;	;formula	C22H31N3O5
chebi:26203				polyprenol triphosphate		polyprenol triphosphates		chebi:16460		
chebi:119715				(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C27H33N3O6/c1-18-13-30(19(2)16-31)27(32)22-10-20(6-5-9-33-4)12-28-26(22)36-25(18)15-29(3)14-21-7-8-23-24(11-21)35-17-34-23/h7-8,10-12,18-19,25,31H,9,13-17H2,1-4H3/t18-,19-,25+/m1/s1	C27H33N3O6	KFAQLLCHSMBKLV-RRQZXNHTSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	495.568				lincs	LSM-31159;	;formula	C27H33N3O6
chebi:110144				N-[[(2S,3R)-8-(3-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyrazinecarboxamide		500.550	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C(=O)C4=NC=CN=C4)[C@H](C)CO	InChI=1S/C27H28N6O4/c1-17-14-33(18(2)16-34)26(35)22-10-21(20-6-4-5-19(9-20)11-28)12-31-25(22)37-24(17)15-32(3)27(36)23-13-29-7-8-30-23/h4-10,12-13,17-18,24,34H,14-16H2,1-3H3/t17-,18-,24-/m1/s1	C27H28N6O4	FWSGSYZJGWMBSU-QZTZHPFYSA-N				lincs	LSM-21571;	;formula	C27H28N6O4
chebi:73688				Ac-Asp-Glu		isospaglumic acid	N-acetyl-L-Asp-L-Glu	N-Ac-D-E	InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1	OPVPGKGADVGKTG-BQBZGAKWSA-N	N-Acetyl-1-aspartylglutamic acid	C11H16N2O8	CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	NAAG	N-acetyl-L-alpha-aspartyl-L-glutamic acid	304.25330		chebi:46761		wikipedia	N-Acetylaspartylglutamic_acid;	;cas	3106-85-2;	;kegg	C12270;	;formula	C11H16N2O8
chebi:36376				cis-dipyrrin		2-[(Z)-2H-pyrrol-2-ylidenemethyl]-1H-pyrrole	OVTCUIZCVUGJHS-CLFYSBASSA-N	InChI=1S/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H/b9-7-	144.17330	C9H8N2	[H]\\C(c1ccc[nH]1)=C1/C=CC=N/1		chebi:36318		beilstein	956789;	;formula	C9H8N2
chebi:52318		chebi:58889		thalianol epoxide		InChI=1S/C30H50O2/c1-20(12-15-26-28(5,6)32-26)10-9-11-21(2)29(7)18-16-23-22(29)13-14-24-27(3,4)25(31)17-19-30(23,24)8/h10,21,24-26,31H,9,11-19H2,1-8H3/b20-10+/t21-,24+,25+,26?,29-,30-/m1/s1	(3R,5aR,7S,9aS)-3-[(2R,5E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-yl]-3,6,6,9a-tetramethyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-ol	thalianol epoxide	C30H50O2	XKTXMMLYQVPCBO-JJDXWHOQSA-N	[H][C@@]12CCC3=C(CC[C@]3(C)[C@H](C)CC\\C=C(/C)CCC3OC3(C)C)[C@@]1(C)CC[C@H](O)C2(C)C	442.71680		chebi:32955		formula	C30H50O2
chebi:53482				2-O-(N-acetyl-alpha-D-galactosaminyl)-L-fucitol		InChI=1S/C14H27NO10/c1-5(18)10(20)11(21)7(3-16)24-14-9(15-6(2)19)13(23)12(22)8(4-17)25-14/h5,7-14,16-18,20-23H,3-4H2,1-2H3,(H,15,19)/t5-,7+,8+,9+,10+,11-,12-,13+,14-/m0/s1	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->2)-L-fucitol	YTJYIQPAPFUOJH-PJGGRFLDSA-N	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->2)-1-deoxy-L-galactitol	C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	2-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-fucitol	C14H27NO10	HPG-Beta2-N2	369.36490				pmid	2817893;	;formula	C14H27NO10
chebi:87177				ribulosamine		D-ribulosamines	D-1-aminoribulose	D-1-aminoribuloses	ribulosamines	D-ribulosamine	C5H9NO4R2	OC[C@@H](O)[C@@H](O)C(=O)CN([*])[*]				pmid	15137908	17681011	17472574	15705060;	;formula	C5H9NO4R2
chebi:79180				(2E)-19-hydroxynonadec-2-enoic acid		InChI=1S/C19H36O3/c20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(21)22/h15,17,20H,1-14,16,18H2,(H,21,22)/b17-15+	HTLXEMNYVIZBPL-BMRADRMJSA-N	312.48730	(2E)-19-hydroxynonadec-2-enoic acid	C19H36O3	OCCCCCCCCCCCCCCCC\\C=C\\C(O)=O		chebi:15904	chebi:79020	chebi:10615	chebi:131869	chebi:59202		formula	C19H36O3
chebi:102009				2-[(3R,6aS,8R,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide		CDWYTZLAFHIRLQ-YXPKMTABSA-N	C24H35FN2O6S	498.610	InChI=1S/C24H35FN2O6S/c25-18-6-9-21(10-7-18)34(30,31)27-14-19(28)15-32-16-23-22(27)11-8-20(33-23)12-24(29)26-13-17-4-2-1-3-5-17/h6-7,9-10,17,19-20,22-23,28H,1-5,8,11-16H2,(H,26,29)/t19-,20-,22+,23-/m1/s1	C1CCC(CC1)CNC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3S(=O)(=O)C4=CC=C(C=C4)F)O		chebi:35358		lincs	LSM-13370;	;formula	C24H35FN2O6S
chebi:119820				1-butyl-2-[(5-phenyl-2-oxazolyl)methylthio]-5-benzimidazolesulfonamide		GSHRPDGNRLXSDB-UHFFFAOYSA-N	InChI=1S/C21H22N4O3S2/c1-2-3-11-25-18-10-9-16(30(22,26)27)12-17(18)24-21(25)29-14-20-23-13-19(28-20)15-7-5-4-6-8-15/h4-10,12-13H,2-3,11,14H2,1H3,(H2,22,26,27)	CCCCN1C2=C(C=C(C=C2)S(=O)(=O)N)N=C1SCC3=NC=C(O3)C4=CC=CC=C4	442.557	C21H22N4O3S2				lincs	LSM-31264;	;formula	C21H22N4O3S2
chebi:62				(+)-trans-alpha-Irone		JZQOJFLIJNRDHK-SXDPYWSBSA-N	(+)-trans-alpha-Irone	C[C@H]1CC=C(C)[C@H](\\C=C\\C(C)=O)C1(C)C	C14H22O	206.324	InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+/t11-,13-/m0/s1				cas	35124-14-2;	;kegg	C11350;	;knapsack	C00003154;	;formula	C14H22O
chebi:132195				5-(4,5-dihydroxypentyl)uracil		5-(4,5-dihydroxypentyl)pyrimidine-2,4(1H,3H)-dione	214.219	C1=C(CCCC(CO)O)C(NC(N1)=O)=O	C9H14N2O4	InChI=1S/C9H14N2O4/c12-5-7(13)3-1-2-6-4-10-9(15)11-8(6)14/h4,7,12-13H,1-3,5H2,(H2,10,11,14,15)	AMIOJPURYLGJEG-UHFFFAOYSA-N				pmid	22817898;	;formula	C9H14N2O4;	;reaxys	748511
chebi:29140				cis-dec-4-enoyl-CoA		4Z-decenoyl-CoA	C31H52N7O17P3S	QTOYQSMKQWCWOX-SGUJYKCESA-N	C10:1(n-6)-CoA	CCCCC\\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	cis-4-decenoyl-coenzyme A	Z-dec-4-enoyl-coenzyme A	4Z-decenoyl-coenzyme A	cis-dec-4-enoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[4-({3-[(2-{[(4Z)-dec-4-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	919.76884	InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-9,18-20,24-26,30,41-42H,4-7,10-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-8-/t20-,24-,25-,26+,30-/m1/s1	10:1(n-6)-CoA	cis-4-decenoyl-CoA	Z-dec-4-enoyl-CoA		chebi:61907	chebi:51006		cas	69281-30-7;	;hmdb	HMDB02145;	;pmid	8439301	2604702;	;formula	C31H52N7O17P3S
chebi:24108				fructosylglycine		Fructoseglycine	Fructosyl-glycine	Fructose glycine	InChI=1S/C8H15NO7/c10-3-5(12)8(16)7(15)4(11)1-9-2-6(13)14/h5,7-10,12,15-16H,1-3H2,(H,13,14)/t5-,7-,8-/m1/s1	C8H15NO7	[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)CNCC(O)=O	N-(1-deoxy-D-fructos-1-yl)glycine	237.20724	YGUYJMQMTNJNFS-LPBLVHEISA-N	1-[(carboxymethyl)amino]-1-deoxy-D-fructose		chebi:35258		beilstein	2417529;	;cas	4429-05-4;	;formula	C8H15NO7
chebi:118072				N-[(2R,3R,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(2-pyridinyl)acetamide		C17H27N3O5S	385.480	ATYYOVKYGVPSBZ-OAGGEKHMSA-N	InChI=1S/C17H27N3O5S/c1-2-26(23,24)19-10-8-14-6-7-15(16(12-21)25-14)20-17(22)11-13-5-3-4-9-18-13/h3-5,9,14-16,19,21H,2,6-8,10-12H2,1H3,(H,20,22)/t14-,15-,16+/m1/s1	CCS(=O)(=O)NCC[C@H]1CC[C@H]([C@@H](O1)CO)NC(=O)CC2=CC=CC=N2				lincs	LSM-29521;	;formula	C17H27N3O5S
chebi:16207		chebi:1537	chebi:11827	chebi:20062		3-hydroxybenzaldehyde		m-hydroxybenzaldehyde	InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H	122.12134	C7H6O2	3-hydroxybenzaldehyde	3-formylphenol	3-Hydroxybenzaldehyde	[H]C(=O)c1cccc(O)c1	meta-hydroxybenzaldehyde	m-formylphenol	IAVREABSGIHHMO-UHFFFAOYSA-N		chebi:24673		wikipedia	3-Hydroxybenzaldehyde;	;beilstein	507099;	;kegg	C03067;	;gmelin	602042;	;formula	C7H6O2;	;um-bbd_compid	c0055;	;cas	100-83-4;	;reaxys	507099;	;pmid	24122667
chebi:70665				(+)-boehmenan X		InChI=1S/C39H38O11/c1-45-33-20-25(8-14-31(33)41)10-17-36(43)48-18-4-5-26-19-29-30(23-49-37(44)16-9-24-6-12-28(40)13-7-24)38(50-39(29)35(21-26)47-3)27-11-15-32(42)34(22-27)46-2/h6-17,19-22,30,38,40-42H,4-5,18,23H2,1-3H3/b16-9+,17-10+/t30-,38+/m1/s1	COc1cc(\\C=C\\C(=O)OCCCc2cc(OC)c3O[C@H]([C@H](COC(=O)\\C=C\\c4ccc(O)cc4)c3c2)c2ccc(O)c(OC)c2)ccc1O	682.71240	KXKFYMOZFCYESW-PSQUMQRJSA-N	C39H38O11	(+)-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate				formula	C39H38O11
chebi:3584				Chebulinic acid		C41H32O27	InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30-,31+,33-,34+,41-/m0/s1	Chebulinic acid	956.678	YGVHOSGNOYKRIH-FJPMMHPYSA-N	O[C@H]1[C@H]2[C@H](CC(O)=O)C(=O)O[C@@H]3[C@@H](COC(=O)c4cc(O)c(O)c(O)c4)O[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](OC(=O)c4cc(O)c(O)c(OC1=O)c24)[C@H]3OC(=O)c1cc(O)c(O)c(O)c1				cas	18942-26-2;	;kegg	C10215;	;knapsack	C00002912;	;formula	C41H32O27
chebi:58113				L-2-ammoniohexano-6-lactam		(3S)-2-oxoazepan-3-aminium	L-2-ammoniohexano-6-lactam(1+)	BOWUOGIPSRVRSJ-YFKPBYRVSA-O	InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/p+1/t5-/m0/s1	[NH3+][C@H]1CCCCNC1=O	C6H13N2O	129.18020	L-2-aminohexano-6-lactam				formula	C6H13N2O
chebi:93436				3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one		C12H13N3O	InChI=1S/C12H13N3O/c16-11-2-1-10-12(15-11)9(7-14-10)8-3-5-13-6-4-8/h1-3,7,13-14H,4-6H2,(H,15,16)	C1CNCC=C1C2=CNC3=C2NC(=O)C=C3	215.252	PJYVGMRFPFNZCT-UHFFFAOYSA-N				lincs	LSM-3839;	;formula	C12H13N3O
chebi:4807				Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester		C37H30O17	InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1	746.625	LQQNPVZIFKLQPE-RGOYVLDUSA-N	Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester	O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1				cas	126715-82-0;	;kegg	C10223;	;knapsack	C00002919;	;formula	C37H30O17
chebi:109901				LSM-21328		InChI=1S/C26H33N3O5/c1-5-6-19-9-21-25(27-11-19)34-24(17(2)12-29(26(21)31)18(3)15-30)14-28(4)13-20-7-8-22-23(10-20)33-16-32-22/h5-11,17-18,24,30H,12-16H2,1-4H3/t17-,18-,24-/m1/s1	467.558	C26H33N3O5	RIYOKFYBASFFQM-QZTZHPFYSA-N	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)CC3=CC4=C(C=C3)OCO4)C)[C@H](C)CO				lincs	LSM-21328;	;formula	C26H33N3O5
chebi:97795				N-[(2S,4aR,12aS)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide		CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N5CCOCC5	InChI=1S/C27H29F2N3O6/c1-31-22-6-4-18(14-25(33)32-8-10-36-11-9-32)38-24(22)15-37-23-7-3-17(13-19(23)27(31)35)30-26(34)16-2-5-20(28)21(29)12-16/h2-3,5,7,12-13,18,22,24H,4,6,8-11,14-15H2,1H3,(H,30,34)/t18-,22+,24+/m0/s1	C27H29F2N3O6	529.533	RISZPRWRWDPXQV-KUWBRRTOSA-N				lincs	LSM-9174;	;formula	C27H29F2N3O6
chebi:669				1-phenylethanol		WAPNOHKVXSQRPX-UHFFFAOYSA-N	CC(O)c1ccccc1	Styrallyl alcohol	1-phenylethanol	alpha-phenylethanol	InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3	122.16440	(1-Hydroxyethyl)benzene	1-Phenylethanol	Methylphenyl carbinol	alpha-Methylbenzyl alcohol	C8H10O	1-Phenethyl alcohol	alpha-methylbenzenemethanol	alpha-phenylethyl alcohol		chebi:33854		beilstein	1905149;	;kegg	C07112;	;gmelin	2959;	;formula	C8H10O;	;cas	98-85-1;	;pmid	16226717	24945457	24392725;	;reaxys	1905149
chebi:80721				Dendrolasin		InChI=1S/C15H22O/c1-13(2)6-4-7-14(3)8-5-9-15-10-11-16-12-15/h6,8,10-12H,4-5,7,9H2,1-3H3/b14-8+	C15H22O	CC(C)=CCC\\C(C)=C\\CCc1ccoc1	218.33460	LZBXPXAOYQVZEC-RIYZIHGNSA-N				cas	23262-34-2;	;kegg	C16779;	;knapsack	C00011445;	;formula	C15H22O
chebi:130175				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	575.584	C27H32F3N7O4	InChI=1S/C27H32F3N7O4/c1-17-11-37(18(2)15-38)26(40)22-10-21(32-25(39)14-36-16-31-33-34-36)8-9-23(22)41-24(17)13-35(3)12-19-4-6-20(7-5-19)27(28,29)30/h4-10,16-18,24,38H,11-15H2,1-3H3,(H,32,39)/t17-,18+,24-/m1/s1	COIGCJCCSTWSLX-NXMSCROESA-N				lincs	LSM-41725;	;formula	C27H32F3N7O4
chebi:126564				(1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(4-oxanylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)CC5CCOCC5)C(=O)NC6=CC=C(C=C6)F)CO	536.639	GVJSQBJXEXIZTI-SANMLTNESA-N	InChI=1S/C30H37FN4O4/c1-38-23-6-7-24-25(16-23)33-28-26(18-36)35(29(37)32-22-4-2-21(31)3-5-22)19-30(27(24)28)10-12-34(13-11-30)17-20-8-14-39-15-9-20/h2-7,16,20,26,33,36H,8-15,17-19H2,1H3,(H,32,37)/t26-/m0/s1	C30H37FN4O4				lincs	LSM-38128;	;formula	C30H37FN4O4
chebi:129666				[(2S,3R)-1-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(4-oxanyl)methanone		DGNOTBMHYXHUKB-DHIUTWEWSA-N	C1COCCC1C(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CC=CC=C4F)CO)C5=CC=CC=C5	424.509	InChI=1S/C25H29FN2O3/c26-21-9-5-4-8-20(21)14-28-22(15-29)23(18-6-2-1-3-7-18)25(28)16-27(17-25)24(30)19-10-12-31-13-11-19/h1-9,19,22-23,29H,10-17H2/t22-,23-/m1/s1	C25H29FN2O3				lincs	LSM-41217;	;formula	C25H29FN2O3
chebi:74773		chebi:46333		N(3)-methyluridine 5'-monophosphate		N(3)-methyl-UMP	Cn1c(=O)ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1=O	KZSHODFDDQCIMT-ZOQUXTDFSA-N	N(3)-methyluridine 5'-phosphate	3-methyluridine 5'-(dihydrogen phosphate)	C10H15N2O9P	InChI=1S/C10H15N2O9P/c1-11-6(13)2-3-12(10(11)16)9-8(15)7(14)5(21-9)4-20-22(17,18)19/h2-3,5,7-9,14-15H,4H2,1H3,(H2,17,18,19)/t5-,7-,8-,9-/m1/s1	338.20790		chebi:39457		pdbechem	UR3;	;reaxys	766230;	;formula	C10H15N2O9P	338.20790
chebi:110057				LSM-21484		BFKPGMXAQGECHU-PMAPCBKXSA-N	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)CC3=CC=CC=C3F)C)[C@H](C)CO	C25H32FN3O3	441.539	InChI=1S/C25H32FN3O3/c1-5-8-19-11-21-24(27-12-19)32-23(17(2)13-29(25(21)31)18(3)16-30)15-28(4)14-20-9-6-7-10-22(20)26/h5-12,17-18,23,30H,13-16H2,1-4H3/t17-,18-,23-/m1/s1				lincs	LSM-21484;	;formula	C25H32FN3O3
chebi:110133				N-[[(2S,3R)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		InChI=1S/C23H33N3O5/c1-15-11-26(16(2)13-27)23(29)19-9-18(17-7-5-6-8-17)10-24-22(19)31-20(15)12-25(3)21(28)14-30-4/h7,9-10,15-16,20,27H,5-6,8,11-14H2,1-4H3/t15-,16-,20-/m1/s1	431.526	C23H33N3O5	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO	AMHLQJBMVIBTQJ-JXXFODFXSA-N		chebi:35618		lincs	LSM-21560;	;formula	C23H33N3O5
chebi:84146				3beta-hydroxycholest-5-en-26-oate		(3beta)-hydroxy-cholest-5-en-26-oate	InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/p-1/t17-,18?,20+,21+,22-,23+,24+,26+,27-/m1/s1	WVXOMPRLWLXFAP-AMQKJUDNSA-M	C27H43O3	(3beta)-hydroxycholest-5-en-26-oate	415.62910	C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C		chebi:50160		pmid	20843794;	;formula	C27H43O3
chebi:71035				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	InChI=1S/C73H121N5O54/c1-17(87)74-33-22(92)6-73(72(112)113,132-59(33)38(94)23(93)7-79)115-16-32-42(98)49(105)53(109)68(124-32)127-57-29(13-85)121-65(36(46(57)102)77-20(4)90)130-61-50(106)40(96)25(9-81)118-70(61)114-15-31-43(99)60(54(110)69(123-31)128-58-30(14-86)120-64(35(45(58)101)76-19(3)89)125-55-27(11-83)116-63(111)34(44(55)100)75-18(2)88)129-71-62(51(107)41(97)26(10-82)119-71)131-66-37(78-21(5)91)47(103)56(28(12-84)122-66)126-67-52(108)48(104)39(95)24(8-80)117-67/h22-71,79-86,92-111H,6-16H2,1-5H3,(H,74,87)(H,75,88)(H,76,89)(H,77,90)(H,78,91)(H,112,113)/t22-,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+,41+,42-,43+,44+,45+,46+,47+,48-,49-,50-,51-,52+,53+,54-,55+,56+,57+,58+,59+,60-,61-,62-,63+,64-,65-,66-,67-,68-,69-,70-,71+,73+/m0/s1	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	1932.74290	C73H121N5O54	Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	RJMGSKHQZFHLQW-SMEMFVMISA-N	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine				pmid	19443021;	;formula	C73H121N5O54
chebi:122517				N-[(4S,7R,8S)-5-[cyclopentyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C27H41N3O5/c1-6-9-25(31)28-21-12-13-23-22(14-21)27(33)29(4)16-24(34-5)18(2)15-30(19(3)17-35-23)26(32)20-10-7-8-11-20/h12-14,18-20,24H,6-11,15-17H2,1-5H3,(H,28,31)/t18-,19+,24-/m1/s1	487.633	MAKKLZBPABPJBZ-YDIMBITNSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCCC3)C	C27H41N3O5		chebi:24995		lincs	LSM-33960;	;formula	C27H41N3O5
chebi:34687		chebi:535597		dibutyl phthalate		dibutyl benzene-1,2-dicarboxylate	C16H22O4	Benzene-o-dicarboxylic acid di-n-butyl ester	Dibutyl o-phthalate	Benzenedicarboxylic acid dibutyl ester	278.34350	Dibutyl 1,2-benzenedicarboxylate	Phthalic acid dibutyl ester	Phthalic acid di-n-butyl ester	o-Benzenedicarboxylic acid dibutyl ester	n-Butyl phthalate	InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3	DBP	Di-n-butyl phthalate	Dibutyl phthalate	Butyl phthalate	DOIRQSBPFJWKBE-UHFFFAOYSA-N	Dibutyl-o-phthalate	CCCCOC(=O)c1ccccc1C(=O)OCCCC	1,2-Benzenedicarboxylic acid dibutyl ester		chebi:35484		wikipedia	Dibutyl_phthalate;	;beilstein	1914064;	;kegg	C14214;	;hmdb	HMDB33244;	;gmelin	262569;	;formula	C16H22O4	278.34350;	;cas	84-74-2;	;pmid	19840837	24213843	24468924	11133400	24616073;	;reaxys	1914064
chebi:121086				1-ethyl-4-hydroxy-2-oxo-N-(3-pyridinylmethyl)-3-quinolinecarboxamide		C18H17N3O3	323.347	CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CN=CC=C3)O	InChI=1S/C18H17N3O3/c1-2-21-14-8-4-3-7-13(14)16(22)15(18(21)24)17(23)20-11-12-6-5-9-19-10-12/h3-10,22H,2,11H2,1H3,(H,20,23)	RVBCZKULBWPCRX-UHFFFAOYSA-N				lincs	LSM-32529;	;formula	C18H17N3O3
chebi:112874				4-(dimethylamino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide		UPNQBCUWBKQRGE-UHFFFAOYSA-N	C18H16F3N5O	CN(C)C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(F)(F)F)N3C=NC=N3	InChI=1S/C18H16F3N5O/c1-25(2)14-6-3-12(4-7-14)17(27)24-15-9-13(18(19,20)21)5-8-16(15)26-11-22-10-23-26/h3-11H,1-2H3,(H,24,27)	375.348		chebi:22702		lincs	LSM-24284;	;formula	C18H16F3N5O
chebi:62265				beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcpNAc		beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-D-glucosamine	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	CFDVGUXRLQWLJX-QGTNPELVSA-N	alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-D-GlcNAc	Galbeta1-3[Fucalpha1-4]GlcNAc	InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)35-16-8(4-23)33-18(31)9(21-6(2)24)17(16)36-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18?,19-,20-/m0/s1	Galb1-3(Fuca1-4)GlcNAc	alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-D-GlcpNAc	Galbeta1-3(Fucalpha1-4)GlcNAc	alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose	beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-D-GlcNAc	Lewis a trisaccharide	alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-D-glucosamine	C20H35NO15	(Gal)1 (GlcNAc)1 (LFuc)1	Le(a)	529.48960	6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose	Lewis a antigen				kegg	G00250;	;pmid	6083446	16133831	19443021	23724317	25568069;	;formula	C20H35NO15;	;reaxys	5190658
chebi:123401				N-(4-hydroxyphenyl)-4-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]butanamide		COC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCCC(=O)NC3=CC=C(C=C3)O	OERXBCCROVVZJG-UHFFFAOYSA-N	InChI=1S/C21H20N2O4S2/c1-27-17-10-4-14(5-11-17)13-18-20(26)23(21(28)29-18)12-2-3-19(25)22-15-6-8-16(24)9-7-15/h4-11,13,24H,2-3,12H2,1H3,(H,22,25)	C21H20N2O4S2	428.527		chebi:13248		lincs	LSM-34843;	;formula	C21H20N2O4S2
chebi:126995				N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-(4-phenylphenyl)-2-azetidinyl]methyl]-N-propan-2-ylacetamide		HKQKKWWMRZRAPL-FDFHNCONSA-N	C22H28N2O2	InChI=1S/C22H28N2O2/c1-15(2)24(16(3)26)13-20-22(21(14-25)23-20)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,15,20-23,25H,13-14H2,1-3H3/t20-,21-,22+/m0/s1	352.471	CC(C)N(C[C@H]1[C@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CC=CC=C3)C(=O)C				lincs	LSM-38558;	;formula	C22H28N2O2
chebi:43907				2-methylprop-1-ene		2-Methylpropylene	Isopropylidenemethylene	Isobutene	56.10630	CC(C)=C	VQTUBCCKSQIDNK-UHFFFAOYSA-N	InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3	C4H8	2-methylprop-1-ene	Isobutylene	1,1-Dimethylethylene		chebi:32878		wikipedia	Isobutylene;	;pdbechem	MEB;	;formula	C4H8;	;cas	115-11-7;	;pmid	23790119	22447372	23069604;	;reaxys	773645
chebi:694				10-Deoxygeniposide tetraacetate		MNFADCCGRFHLCI-IFULQXDOSA-N	10-Deoxygeniposide tetraacetate	C25H32O13	InChI=1S/C25H32O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h7,9,16,18-22,24-25H,8,10H2,1-6H3/t16-,18-,19-,20-,21+,22-,24+,25+/m1/s1	540.515	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]2[C@@H]1CC=C2C				kegg	C11664;	;formula	C25H32O13
chebi:129146				1,3-benzodioxol-5-yl-[(8R,9R,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		UELXIDKHDZHDNE-PVLDIMPDSA-N	C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O	InChI=1S/C27H30N2O5/c1-18(31)4-5-19-6-8-20(9-7-19)26-22-15-28(12-2-3-13-29(22)23(26)16-30)27(32)21-10-11-24-25(14-21)34-17-33-24/h6-11,14,18,22-23,26,30-31H,2-3,12-13,15-17H2,1H3/t18-,22+,23+,26-/m1/s1	C27H30N2O5	462.539				lincs	LSM-40697;	;formula	C27H30N2O5
chebi:75902		chebi:5732		hispidulin		5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one	Dinatin	IHFBPDAQLQOCBX-UHFFFAOYSA-N	Hispidulin	Scutellarein 6-methyl ether	NSC 122415	C16H12O6	COc1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1	4',5,7-Trihydroxy-6-methoxyflavone	InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3	300.26290		chebi:25401		wikipedia	Hispidulin;	;kegg	C10058;	;formula	C16H12O6;	;lipid_maps_instance	LMPK12111159;	;cas	1447-88-7;	;pmid	20734985	20117183	20738216	21162116	22978216	22674731	21552369	23189738	11585687	22418930	23791609	24009700	24068521	21087351	22759588	20698539	21329950;	;knapsack	C00001050;	;reaxys	1293933
chebi:112900				2-[(5-methyl-4-phenyl-2-thiazolyl)methyl]-4-thiazolol		288.391	C14H12N2OS2	CC1=C(N=C(S1)CC2=NC(=CS2)O)C3=CC=CC=C3	InChI=1S/C14H12N2OS2/c1-9-14(10-5-3-2-4-6-10)16-13(19-9)7-12-15-11(17)8-18-12/h2-6,8,17H,7H2,1H3	RJEADPAJVSGAAR-UHFFFAOYSA-N				lincs	LSM-24310;	;formula	C14H12N2OS2
chebi:115473				2-cyano-N-(2-thiazolyl)-3-thiophen-2-yl-2-propenamide		261.325	InChI=1S/C11H7N3OS2/c12-7-8(6-9-2-1-4-16-9)10(15)14-11-13-3-5-17-11/h1-6H,(H,13,14,15)	WGUFNWHDWQOIHD-UHFFFAOYSA-N	C1=CSC(=C1)C=C(C#N)C(=O)NC2=NC=CS2	C11H7N3OS2				lincs	LSM-26930;	;formula	C11H7N3OS2
chebi:109197				2-(1H-indol-3-yl)-8-methylimidazo[1,2-a]pyridine		LCKFGODNUWTNDK-UHFFFAOYSA-N	CC1=CC=CN2C1=NC(=C2)C3=CNC4=CC=CC=C43	InChI=1S/C16H13N3/c1-11-5-4-8-19-10-15(18-16(11)19)13-9-17-14-7-3-2-6-12(13)14/h2-10,17H,1H3	C16H13N3	247.295				lincs	LSM-20594;	;formula	C16H13N3
chebi:84392				1-myristoyl-2-linoleoyl-sn-glycerol		C35H64O5	1-tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycerol	InChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,33,36H,3-10,12,14-15,18-32H2,1-2H3/b13-11-,17-16-/t33-/m0/s1	564.87970	WVBVUWWRPSWGDS-JWVBYZEHSA-N	CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate	DG(14:0/18:2(9Z,12Z)/0:0)[iso2]	DG(14:0/18:2/0:0)		chebi:17815	chebi:87691		formula	C35H64O5;	;lipid_maps_instance	LMGL02010385
chebi:62516				alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->3)-D-GlcpNAc		CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H]1O	alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->3)-D-GlcNAc	GalNAc(alpha1->3)Gal-(beta1->3)GlcNAc	(Gal)1 (GalNAc)1 (GlcNAc)1	586.54090	N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine	InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)13(30)8(3-25)37-21(11)40-19-15(32)10(5-27)38-22(17(19)34)39-18-12(24-7(2)29)20(35)36-9(4-26)14(18)31/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14-,15+,16-,17-,18-,19+,20?,21-,22+/m1/s1	C22H38N2O16	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose	UHXCBMGDLOQUHX-NMGGTLIMSA-N				kegg	G00658;	;reaxys	5690267;	;formula	C22H38N2O16;	;pmid	6172274
chebi:123346				1-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-tetrazolamine		InChI=1S/C15H12Cl2N6O/c16-12-6-5-11(13(17)7-12)9-24-14-4-2-1-3-10(14)8-19-23-15(18)20-21-22-23/h1-8H,9H2,(H2,18,20,22)	QUVAZGORKGQISZ-UHFFFAOYSA-N	363.202	C1=CC=C(C(=C1)C=NN2C(=NN=N2)N)OCC3=C(C=C(C=C3)Cl)Cl	C15H12Cl2N6O		chebi:23697		lincs	LSM-34789;	;formula	C15H12Cl2N6O
chebi:63104				1,1,1,3,3,3-hexafluoropropan-2-ol		InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H	hexafluoroisopropanol	BYEAHWXPCBROCE-UHFFFAOYSA-N	1,1,1,3,3,3-Hexafluoro-2-hydroxypropane	1,1,1,3,3,3-Hexafluoroisopropyl alcohol	Hexafluoro-2-propanol	1,1,1,3,3,3-Hexafluoroisopropanol	OC(C(F)(F)F)C(F)(F)F	2,2,2-Trifluoro-1-(trifluoromethyl)ethanol	Bis(trifluoromethyl)methanol	168.03780	C3H2F6O	1,1,1,3,3,3-Hexafluoro-2-propanol	2H-Hexafluoroisopropanol	HFIP	hexafluoroisopropyl alcohol		chebi:35681		wikipedia	Hexafluoroisopropyl_alcohol;	;hmdb	HMDB60648;	;formula	C3H2F6O;	;cas	920-66-1;	;pmid	12138006	14979101;	;reaxys	1841007
chebi:85084				methylsqualene		C31H52	424.74458				formula	C31H52
chebi:96814				2-fluoro-N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3F)N=N2)[C@@H](C)CO	InChI=1S/C22H32FN5O5S/c1-16-11-28(17(2)14-29)22(30)9-6-10-27-12-18(24-25-27)15-33-20(16)13-26(3)34(31,32)21-8-5-4-7-19(21)23/h4-5,7-8,12,16-17,20,29H,6,9-11,13-15H2,1-3H3/t16-,17+,20+/m1/s1	JYOVEVCXPRGJRX-UWVAXJGDSA-N	C22H32FN5O5S	497.585		chebi:24995		lincs	LSM-8193;	;formula	C22H32FN5O5S
chebi:68576				dTDP-6-deoxy-beta-L-talose(2-)		thymidine 5'-[3-(6-deoxy-beta-L-talopyranosyl) diphosphate]	C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O	ZOSQFDVXNQFKBY-ONRKHWABSA-L	C16H24N2O15P2	546.31370	dTDP-6-deoxy-beta-L-talose	InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,11+,12+,13+,15+/m0/s1		chebi:58099		pmid	20667525	10702238;	;formula	C16H24N2O15P2;	;reaxys	20679774
chebi:60824				1-(L-norvalin-5-yl)pyrraline		UTUGCGABRJMXQS-JTQLQIEISA-N	C11H16N2O4	InChI=1S/C11H16N2O4/c12-10(11(16)17)2-1-5-13-8(6-14)3-4-9(13)7-15/h3-4,6,10,15H,1-2,5,7,12H2,(H,16,17)/t10-/m0/s1	240.25570	epsilon-L-norlysyl pyrraline	epsilon-L-ornithyl pyrraline	N[C@@H](CCCn1c(CO)ccc1C=O)C(O)=O	5-[2-formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]-L-norvaline		chebi:131546	chebi:83822		pmid	1556177;	;formula	C11H16N2O4
chebi:114457				3'-[2-[1-(4-methoxyphenyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione		C25H25N3O4S	InChI=1S/C25H25N3O4S/c1-15-13-19(16(2)28(15)17-6-8-18(32-3)9-7-17)21(29)14-27-23(30)25(26-24(27)31)11-4-5-22-20(25)10-12-33-22/h6-10,12-13H,4-5,11,14H2,1-3H3,(H,26,31)	463.551	BOOAAVBIPNGXKJ-UHFFFAOYSA-N	CC1=CC(=C(N1C2=CC=C(C=C2)OC)C)C(=O)CN3C(=O)C4(CCCC5=C4C=CS5)NC3=O				lincs	LSM-25918;	;formula	C25H25N3O4S
chebi:113001				5-(5-chloro-2-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione		C9H7ClN2O2S	242.683	InChI=1S/C9H7ClN2O2S/c1-13-7-3-2-5(10)4-6(7)8-11-12-9(15)14-8/h2-4H,1H3,(H,12,15)	FOBNNSSNVSMNMG-UHFFFAOYSA-N	COC1=C(C=C(C=C1)Cl)C2=NNC(=S)O2		chebi:51683		lincs	LSM-24411;	;formula	C9H7ClN2O2S
chebi:6637				magnesium dihydroxide		magnesium(2+) hydroxide	Milk of magnesia	magnesium dihydroxide	58.31968	Magnesiumhydroxid	Magnesia, [Milk of]	magnesium(II) hydroxide	milk of magnesia	Mg(OH)2	Magnesium hydroxide	H2MgO2	VTHJTEIRLNZDEV-UHFFFAOYSA-L	[OH-].[OH-].[Mg++]	InChI=1S/Mg.2H2O/h;2*1H2/q+2;;/p-2	magnesium hydrate				wikipedia	Magnesium_Hydroxide;	;pdbechem	MO2;	;kegg	C07876	D06425;	;formula	H2MgO2;	;gmelin	485572;	;cas	1309-42-8;	;pmid	25310742;	;reaxys	11342935
chebi:116241				6-amino-5-(benzenesulfonyl)-2-methoxy-3-pyridinecarbonitrile		POFXOAUYEITUSF-UHFFFAOYSA-N	InChI=1S/C13H11N3O3S/c1-19-13-9(8-14)7-11(12(15)16-13)20(17,18)10-5-3-2-4-6-10/h2-7H,1H3,(H2,15,16)	COC1=NC(=C(C=C1C#N)S(=O)(=O)C2=CC=CC=C2)N	289.311	C13H11N3O3S		chebi:35358		lincs	LSM-27696;	;formula	C13H11N3O3S
chebi:58915				(2E)-but-2-ene-1,2,3-tricarboxylate		C\\C(C([O-])=O)=C(\\CC([O-])=O)C([O-])=O	(2E)-but-2-ene-1,2,3-tricarboxylate	trans-2-methylaconitate	C7H5O6	185.11100	(1E)-1-methylprop-1-ene-1,2,3-tricarboxylate	2-methyl-trans-aconitate	InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3+	NUZLRKBHOBPTQV-ONEGZZNKSA-K		chebi:27092		formula	C7H5O6
chebi:80188				Deoxymyxol		CC(\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@H](O)C(C)(C)O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	InChI=1S/C40H56O2/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38(41)40(9,10)42)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-24,26-29,38,41-42H,16,25,30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,29-27+,31-17+,32-18+,33-21+,34-23+,35-24+/t38-/m0/s1	C40H56O2	OMJAWWPQNWDDBQ-PFLGIBGRSA-N	568.87140				kegg	C15933;	;formula	C40H56O2
chebi:6381				Laserpitin		450.566	C\\C=C(\\C)C(=O)O[C@H]1C[C@@](C)(O)C(=O)[C@@H](OC(=O)C(\\C)=C/C)[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12	LYTPVRMVQVQYGM-NVWKHIKUSA-N	C25H38O7	InChI=1S/C25H38O7/c1-9-15(5)21(27)31-17-13-24(8,29)19(26)20(32-22(28)16(6)10-2)23(7)11-12-25(30,14(3)4)18(17)23/h9-10,14,17-18,20,29-30H,11-13H2,1-8H3/b15-9-,16-10-/t17-,18+,20+,23-,24+,25+/m0/s1	Laserpitin				cas	7067-12-1;	;kegg	C09697;	;knapsack	C00003160;	;formula	C25H38O7
chebi:88327				dafadine A		{5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl}[4-(pyridin-4-yl)piperidin-1-yl]methanone	391.464	C1(=NOC(=C1)COC=2C(=CC=CC2C)C)C(=O)N3CCC(CC3)C4=CC=NC=C4	WNSNPYIHDMIFOO-UHFFFAOYSA-N	InChI=1S/C23H25N3O3/c1-16-4-3-5-17(2)22(16)28-15-20-14-21(25-29-20)23(27)26-12-8-19(9-13-26)18-6-10-24-11-7-18/h3-7,10-11,14,19H,8-9,12-13,15H2,1-2H3	C23H25N3O3		chebi:35618		pmid	22057127;	;formula	C23H25N3O3;	;reaxys	25668395
chebi:125782				LSM-37351		456.600	InChI=1S/C25H32N2O4S/c1-3-6-19-7-9-20(10-8-19)25-23-17-26(15-4-5-16-27(23)24(25)18-28)32(29,30)22-13-11-21(31-2)12-14-22/h3,6-14,23-25,28H,4-5,15-18H2,1-2H3/t23-,24+,25-/m0/s1	C25H32N2O4S	CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC	YCMWBXHYJYTYML-GVAUOCQISA-N				lincs	LSM-37351;	;formula	C25H32N2O4S
chebi:94868				N-[(3R,9R,10R)-9-[[[anilino(oxo)methyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C36H52N4O6	InChI=1S/C36H52N4O6/c1-25-22-40(26(2)24-41)35(43)31-21-30(37-34(42)28-14-7-5-8-15-28)18-19-32(31)46-27(3)13-11-12-20-45-33(25)23-39(4)36(44)38-29-16-9-6-10-17-29/h6,9-10,16-19,21,25-28,33,41H,5,7-8,11-15,20,22-24H2,1-4H3,(H,37,42)(H,38,44)/t25-,26+,27-,33+/m1/s1	636.823	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4	LCGKYSOTAAWDQI-CYNXIGLJSA-N		chebi:24995		lincs	LSM-6087;	;formula	C36H52N4O6
chebi:58672				L-2-aminoadipate(1-)		C6H10NO4	L-2-aminoadipate	OYIFNHCXNCRBQI-BYPYZUCNSA-M	InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1	(2S)-2-azaniumylhexanedioate	[NH3+][C@@H](CCCC([O-])=O)C([O-])=O	160.14790		chebi:33558		formula	C6H10NO4
chebi:102895				(2R,3R,4R)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		306.334	InChI=1S/C19H15FN2O/c20-16-4-2-1-3-14(16)8-5-13-6-9-15(10-7-13)19-17(11-21)22-18(19)12-23/h1-4,6-7,9-10,17-19,22-23H,12H2/t17-,18-,19+/m0/s1	C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H](N[C@H]3C#N)CO)F	C19H15FN2O	BQRBXGWYUGGWQF-GBESFXJTSA-N				lincs	LSM-14241;	;formula	C19H15FN2O
chebi:126653				LSM-38216		InChI=1S/C25H32N2O4S/c1-3-6-19-7-9-20(10-8-19)25-23-17-26(15-4-5-16-27(23)24(25)18-28)32(29,30)22-13-11-21(31-2)12-14-22/h3,6-14,23-25,28H,4-5,15-18H2,1-2H3/t23-,24+,25+/m0/s1	456.600	C25H32N2O4S	YCMWBXHYJYTYML-ISJGIBHGSA-N	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC				lincs	LSM-38216;	;formula	C25H32N2O4S
chebi:119343				LSM-30792		489.650	LKZZFECXVBIFRU-PBDKAQRYSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4CC4)C5=CC=CC=C5N2C)[C@@H](C)CO	C30H39N3O3	InChI=1S/C30H39N3O3/c1-20-15-33(21(2)18-34)30(35)29-28(25-11-7-8-12-26(25)32(29)4)24-10-6-5-9-23(24)19-36-27(20)17-31(3)16-22-13-14-22/h5-12,20-22,27,34H,13-19H2,1-4H3/t20-,21+,27-/m1/s1		chebi:46867		lincs	LSM-30792;	;formula	C30H39N3O3
chebi:100406				(3S,6aS,8S,10aS)-8-[2-(cyclobutylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		InChI=1S/C22H29Cl2N3O5/c23-17-6-4-14(8-18(17)24)26-22(30)27-10-15(28)11-31-12-20-19(27)7-5-16(32-20)9-21(29)25-13-2-1-3-13/h4,6,8,13,15-16,19-20,28H,1-3,5,7,9-12H2,(H,25,29)(H,26,30)/t15-,16-,19-,20+/m0/s1	C22H29Cl2N3O5	486.389	C1CC(C1)NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)NC4=CC(=C(C=C4)Cl)Cl)O	KPSAIAGNOOFEEI-CPLUKWAASA-N				lincs	LSM-11781;	;formula	C22H29Cl2N3O5
chebi:98242				2-cyclopropyl-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]acetamide		VPHPWASIVZFRRJ-NZSAHSFTSA-N	InChI=1S/C20H30N2O5S/c1-14-2-7-17(8-3-14)28(25,26)21-11-10-16-6-9-18(19(13-23)27-16)22-20(24)12-15-4-5-15/h2-3,7-8,15-16,18-19,21,23H,4-6,9-13H2,1H3,(H,22,24)/t16-,18+,19-/m1/s1	C20H30N2O5S	CC1=CC=C(C=C1)S(=O)(=O)NCC[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)CC3CC3	410.529				lincs	LSM-9621;	;formula	C20H30N2O5S
chebi:29222				hypochlorite		Hypochlorit	ClO	ClO(-)	51.45210	[O-]Cl	oxidochlorate(1-)	WQYVRQLZKVEZGA-UHFFFAOYSA-N	hypochlorite	[ClO](-)	InChI=1S/ClO/c1-2/q-1				wikipedia	Hypochlorite;	;cas	14380-61-1;	;gmelin	682;	;formula	ClO
chebi:130262				cyclobutyl-[(1R)-1-(hydroxymethyl)-7-methoxy-1'-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		COC1=CC2=C(C=C1)C3=C(N2)[C@@H](NCC34CCN(CC4)C(=O)C5CCC5)CO	NWJGYUHTECQHII-SFHVURJKSA-N	383.485	InChI=1S/C22H29N3O3/c1-28-15-5-6-16-17(11-15)24-20-18(12-26)23-13-22(19(16)20)7-9-25(10-8-22)21(27)14-3-2-4-14/h5-6,11,14,18,23-24,26H,2-4,7-10,12-13H2,1H3/t18-/m0/s1	C22H29N3O3				lincs	LSM-41811;	;formula	C22H29N3O3
chebi:78101				1-tetradecyl-2-acetyl-sn-glycero-3-phosphocholine		(2R)-2-acetoxy-3-(tetradecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	495.63010	PC(O-14:0/2:0)	CCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O	HEALIQQDEGDSLS-XMMPIXPASA-N	2-acetyl-1-tetradecyl-sn-glycero-3-phosphocholine	C24H50NO7P	2-O-acetyl-1-O-tetradecyl-sn-glycero-3-phosphocholine	InChI=1S/C24H50NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-29-21-24(32-23(2)26)22-31-33(27,28)30-20-18-25(3,4)5/h24H,6-22H2,1-5H3/t24-/m1/s1		chebi:36707		pmid	10504265;	;reaxys	24374595;	;formula	C24H50NO7P;	;lipid_maps_instance	LMGP01020019
chebi:68219				aspergillusene B		C15H18O3	3-methyl-2-(3-methylbutyl)-1-benzofuran-6-carboxylic acid	246.30160	CC(C)CCc1oc2cc(ccc2c1C)C(O)=O	InChI=1S/C15H18O3/c1-9(2)4-7-13-10(3)12-6-5-11(15(16)17)8-14(12)18-13/h5-6,8-9H,4,7H2,1-3H3,(H,16,17)	PLDCIRZIXZQVGV-UHFFFAOYSA-N		chebi:25384		pmid	21718031;	;formula	C15H18O3;	;reaxys	21708355
chebi:75253				phenylarsine oxide		Phenylarsenoxide	oxo(phenyl)arsine	Oxophenylarsine	InChI=1S/C6H5AsO/c8-7-6-4-2-1-3-5-6/h1-5H	168.02490	PhAsO	O=[As]c1ccccc1	Arsenosobenzene	Phenyl arsine oxide	C6H5AsO	BQVCCPGCDUSGOE-UHFFFAOYSA-N				cas	637-03-6;	;pdbechem	PA0;	;pmid	23044393	22617457	22048238	23201556;	;formula	C6H5AsO;	;reaxys	2935227
chebi:133614				1-(1Z-hexadecenyl)-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion		C(CCCCCCC/C=C\\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[NH3+])[O-])CO/C=C\\CCCCCCCCCCCCCC	701.998	InChI=1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,31,34,38H,3-16,18,20-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b19-17-,34-31-/t38-/m1/s1	GPE(P-16:0/18:1)	ZVVYJAAMWXATNY-PRWZWGSOSA-N	1-(1-enyl-palmitoyl)-2-oleoyl-GPE	2-azaniumylethyl (2R)-3-{[(1Z)-hexadec-1-en-1-yl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl phosphate	C39H76NO7P	1-(1Z-hexadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion		chebi:77291		formula	C39H76NO7P
chebi:102207				(2S,3S,3aR,9bR)-N-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CPSLJULDKOVODL-FEHORTKBSA-N	C1[C@H]2[C@@H]([C@H](N([C@H]2C3=CC=CC(=O)N31)CCC(F)(F)F)C(=O)NCC4=CC=C(C=C4)F)CO	C22H23F4N3O3	453.431	InChI=1S/C22H23F4N3O3/c23-14-6-4-13(5-7-14)10-27-21(32)20-16(12-30)15-11-29-17(2-1-3-18(29)31)19(15)28(20)9-8-22(24,25)26/h1-7,15-16,19-20,30H,8-12H2,(H,27,32)/t15-,16-,19+,20-/m0/s1		chebi:22475		lincs	LSM-13565;	;formula	C22H23F4N3O3
chebi:79251				(3R,18R)-3,18-dihydroxynonadecanoic acid		330.50260	ZGVQWXVMOLBGJN-QZTJIDSGSA-N	(3R,18R)-3,18-dihydroxynonadecanoic acid	C19H38O4	InChI=1S/C19H38O4/c1-17(20)14-12-10-8-6-4-2-3-5-7-9-11-13-15-18(21)16-19(22)23/h17-18,20-21H,2-16H2,1H3,(H,22,23)/t17-,18-/m1/s1	C[C@@H](O)CCCCCCCCCCCCCC[C@@H](O)CC(O)=O		chebi:15904	chebi:61355	chebi:78954	chebi:35972		formula	C19H38O4
chebi:35340				methamphetamine hydrochloride		methamphetamine hydrogen chloride	(S)-(+)-methamphetamine hydrochloride	InChI=1S/C10H15N.ClH/c1-9(11-2)8-10-6-4-3-5-7-10;/h3-7,9,11H,8H2,1-2H3;1H/t9-;/m0./s1	TWXDDNPPQUTEOV-FVGYRXGTSA-N	methamphetaminium chloride	(+)-methamphetamine hydrochloride	185.69400	Cl.CN[C@@H](C)Cc1ccccc1	C10H16ClN	(2S)-N-methyl-1-phenylpropan-2-amine hydrochloride	d-methaphetamine hydrochloride	(+)-N,alpha-dimethylphenethylamine hydrochloride	methamphetamine hydrochloride				beilstein	5125268;	;cas	51-57-0;	;reaxys	5125268;	;formula	C10H16ClN
chebi:20331		chebi:116809	chebi:34397		4-chloroaniline		127.57200	4-chloroaniline	para-Chloroaniline	C6H6ClN	InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2	4-Chlorobenzenamine	p-Chloroaniline	4-Chloro-phenylamine	1-Amino-4-chlorobenzene	4-Chloroaniline	QSNSCYSYFYORTR-UHFFFAOYSA-N	4-Amino-1-chlorobenzene	Nc1ccc(Cl)cc1				wikipedia	4-Chloroaniline;	;um-bbd_compid	c0766;	;kegg	C14450;	;formula	C6H6ClN	127.57200;	;cas	106-47-8;	;beilstein	471359;	;pmid	24038698	10848923;	;reaxys	471359
chebi:93421				1-tert-butyl-5-[[3-[(1-tert-butyl-4-oxo-5-pyrazolo[3,4-d]pyrimidinyl)methyl]-2-fluorophenyl]methyl]-4-pyrazolo[3,4-d]pyrimidinone		504.560	C26H29FN8O2	InChI=1S/C26H29FN8O2/c1-25(2,3)34-21-18(10-30-34)23(36)32(14-28-21)12-16-8-7-9-17(20(16)27)13-33-15-29-22-19(24(33)37)11-31-35(22)26(4,5)6/h7-11,14-15H,12-13H2,1-6H3	CC(C)(C)N1C2=C(C=N1)C(=O)N(C=N2)CC3=C(C(=CC=C3)CN4C=NC5=C(C4=O)C=NN5C(C)(C)C)F	DIBSYMDYKOPATM-UHFFFAOYSA-N				lincs	LSM-3816;	;formula	C26H29FN8O2
chebi:119241				LSM-30690		C30H35N3O4	501.618	InChI=1S/C30H35N3O4/c1-21-17-33(22(2)19-34)29(35)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-37-28(21)18-32(3)30(36)31-24-12-5-4-6-13-24/h4-16,21-22,28,34H,17-20H2,1-3H3,(H,31,36)/t21-,22-,28-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO	ZZJDSLIFIRXZTN-VPYPWEPUSA-N				lincs	LSM-30690;	;formula	C30H35N3O4
chebi:36193				cyclohexadienedicarboxylate		cyclohexadienedicarboxylates		chebi:28965		
chebi:43304				(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-one		InChI=1S/C6H11NO4/c8-2-3-1-7-6(11)5(10)4(3)9/h3-5,8-10H,1-2H2,(H,7,11)/t3-,4-,5+/m1/s1	ARBXEMIAJIJEQI-WDCZJNDASA-N	(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-one	C6H11NO4	161.15588	[H]OC([H])([H])[C@@]1([H])C([H])([H])N([H])C(=O)[C@@]([H])(O[H])[C@]1([H])O[H]				pdbechem	IFL;	;formula	C6H11NO4
chebi:64894				[(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetate		InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h7,11H,4-5H2,1-3H3,(H,12,13)/p-1/t7-/m0/s1	URJCZGFYOSRITQ-ZETCQYMHSA-M	183.22430	CC1=C(O)C[C@@H](CC([O-])=O)C1(C)C	[(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-enyl]acetate	[(1S)-4-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl]acetate	C10H15O3		chebi:36059		pmid	11278926	15138275;	;formula	C10H15O3;	;metacyc	CPD-14305
chebi:76552				(9Z,12Z)-hexadecadienoyl-CoA(4-)		997.87900	(9Z,12Z)-hexadecadienoyl-CoA	InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h6-7,9-10,24-26,30-32,36,47-48H,4-5,8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b7-6-,10-9-/t26-,30-,31-,32+,36-/m1/s1	C16:2(omega-4)-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(9Z,12Z)-hexadeca-9,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	CCC\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(9Z,12Z)-hexadecadienoyl-coenzyme A(4-)	CQXSJFXWARGOBE-PCRJDALTSA-J	C37H58N7O17P3S		chebi:77330		metacyc	CPD-10254;	;formula	C37H58N7O17P3S
chebi:99084				2-[(2S,4aR,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(dimethylamino)propyl]acetamide		482.596	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)NCCCN(C)C	C22H34N4O6S	InChI=1S/C22H34N4O6S/c1-25(2)11-5-10-23-21(27)13-16-7-8-18-20(32-16)14-31-19-9-6-15(24-33(4,29)30)12-17(19)22(28)26(18)3/h6,9,12,16,18,20,24H,5,7-8,10-11,13-14H2,1-4H3,(H,23,27)/t16-,18+,20-/m0/s1	CDAYNQARGBNMSE-HQRMLTQVSA-N		chebi:35358		lincs	LSM-10463;	;formula	C22H34N4O6S
chebi:78030				LGK974		XXYGTCZJJLTAGH-UHFFFAOYSA-N	396.44450	Cc1cc(ccn1)-c1ncc(CC(=O)Nc2ccc(cn2)-c2cnccn2)cc1C	2-(2',3-dimethyl-2,4'-bipyridin-5-yl)-N-[5-(pyrazin-2-yl)pyridin-2-yl]acetamide	C23H20N6O	InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30)		chebi:37622		pmid	23847203	24277854;	;formula	C23H20N6O;	;reaxys	20663778
chebi:123679				4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C	609.701	C27H42F3N3O7S	InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)41(5,37)38/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19+,20-,24-/m0/s1	ZPGALQDMRVAORJ-VKDGWMQASA-N		chebi:24995		lincs	LSM-35121;	;formula	C27H42F3N3O7S
chebi:127911				(6R,7R,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C28H31N3O3/c32-19-25-28(23-12-10-21(11-13-23)9-8-20-5-2-1-3-6-20)24-17-30(18-27(34)31(24)25)26(33)15-22-7-4-14-29-16-22/h4,7,10-14,16,20,24-25,28,32H,1-3,5-6,15,17-19H2/t24-,25+,28+/m0/s1	C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CN=CC=C5	C28H31N3O3	LTPPVAHCAPZBBO-BXTSTYNKSA-N	457.565				lincs	LSM-39467;	;formula	C28H31N3O3
chebi:79566				Pregna-5,16,20-triene-3beta,20-diol diacetate		WVWYUFYNHHQVFI-ABVATSDPSA-N	398.53510	CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4C(=C)OC(C)=O)[C@@H]3CC=C2C1	InChI=1S/C25H34O4/c1-15(28-16(2)26)21-8-9-22-20-7-6-18-14-19(29-17(3)27)10-12-24(18,4)23(20)11-13-25(21,22)5/h6,8,19-20,22-23H,1,7,9-14H2,2-5H3/t19-,20-,22-,23-,24-,25+/m0/s1	C25H34O4				kegg	C15046;	;formula	C25H34O4
chebi:84601				3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoyl-CoA		5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA	989.81400	3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoyl-coenzyme A	5-alpha-OH-HIP-CoA	C34H54N7O19P3S	AKNIQSRWPADUMX-ODLRQIBISA-N	InChI=1S/C34H54N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-21,26-28,32,42,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/t18-,19-,20+,21+,26+,27+,28-,32+,34-/m0/s1	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CC[C@H]1O		chebi:17984		metacyc	CPD-13755;	;formula	C34H54N7O19P3S
chebi:74698				Met-Arg		CSCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O	methionylarginine	305.39700	C11H23N5O3S	L-Met-L-Arg	InChI=1S/C11H23N5O3S/c1-20-6-4-7(12)9(17)16-8(10(18)19)3-2-5-15-11(13)14/h7-8H,2-6,12H2,1H3,(H,16,17)(H,18,19)(H4,13,14,15)/t7-,8-/m0/s1	MR	Methionyl-Arginine	L-methionyl-L-arginine	UASDAHIAHBRZQV-YUMQZZPRSA-N		chebi:46761		hmdb	HMDB28967;	;reaxys	5759785;	;formula	C11H23N5O3S
chebi:99168				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]cyclopropanecarboxamide		C17H28N4O3	TWVDNKQJDYICCW-YCPHGPKFSA-N	CC(C)C1=CN(N=N1)CC[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3CC3	336.430	InChI=1S/C17H28N4O3/c1-11(2)15-9-21(20-19-15)8-7-13-5-6-14(16(10-22)24-13)18-17(23)12-3-4-12/h9,11-14,16,22H,3-8,10H2,1-2H3,(H,18,23)/t13-,14+,16+/m1/s1				lincs	LSM-10547;	;formula	C17H28N4O3
chebi:107400				2-[2-[[benzamido(sulfanylidene)methyl]amino]-4-thiazolyl]acetic acid ethyl ester		InChI=1S/C15H15N3O3S2/c1-2-21-12(19)8-11-9-23-15(16-11)18-14(22)17-13(20)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H2,16,17,18,20,22)	NZKFCGVVILYGBE-UHFFFAOYSA-N	349.431	C15H15N3O3S2	CCOC(=O)CC1=CSC(=N1)NC(=S)NC(=O)C2=CC=CC=C2		chebi:22723		lincs	LSM-18754;	;formula	C15H15N3O3S2
chebi:121045				N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylacetamide		InChI=1S/C16H14N2O3/c19-16(9-12-4-2-1-3-5-12)18-17-10-13-6-7-14-15(8-13)21-11-20-14/h1-8,10H,9,11H2,(H,18,19)	BUJADRAIFAJMLJ-UHFFFAOYSA-N	282.295	C1OC2=C(O1)C=C(C=C2)C=NNC(=O)CC3=CC=CC=C3	C16H14N2O3		chebi:22160		lincs	LSM-32488;	;formula	C16H14N2O3
chebi:46044				1-(4-methoxybenzyl)-3-(5-nitro-1,3-thiazol-2-yl)urea		308.31424	1-(4-methoxybenzyl)-3-(5-nitro-1,3-thiazol-2-yl)urea	[H]N(C(=O)N([H])C([H])([H])c1c([H])c([H])c(OC([H])([H])[H])c([H])c1[H])c1nc([H])c(s1)[N+]([O-])=O	C12H12N4O4S	YAEMHJKFIIIULI-UHFFFAOYSA-N	InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)	N-(4-METHOXYBENZYL)-N'-(5-NITRO-1,3-THIAZOL-2-YL)UREA				lincs	LSM-3514;	;pdbechem	TMU;	;formula	C12H12N4O4S
chebi:70335				(22E,24R)-3beta,5alpha,9alpha-trihydroxyergosta-7,22-dien-6-one		444.64660	GUERPVMWCQXYEU-IHEPTZRRSA-N	C28H44O4	InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,29,31-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,25+,26+,27+,28-/m0/s1	CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C	(3beta,5alpha,22E)-3,5,9-trihydroxyergosta-7,22-dien-6-one		chebi:36883	chebi:36836		pmid	21043476;	;formula	C28H44O4;	;reaxys	5159144
chebi:47897				4'-deoxy-4'-iododoxorubicin		653.41643	COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](I)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO	Iododoxorubicin	(8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-iodo-6-methyltetrahydro-2H-pyran-2-yl]oxy}-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione	PDQGEKGUTOTUNV-TZSSRYMLSA-N	C27H28INO10	InChI=1S/C27H28INO10/c1-10-22(28)13(29)6-17(38-10)39-15-8-27(36,16(31)9-30)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,30,33,35-36H,6-9,29H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1	4'-Iodo-4'-deoxydoxorubicin				beilstein	9032204;	;cas	83997-75-5;	;formula	C27H28INO10
chebi:89291				PC(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))		Phosphatidylcholine(38:5)	Lecithin	SUACBSWYGWBPFC-GPUJSUHJSA-N	Phosphatidylcholine(20:3n6/18:2n6)	1-Homo-g-linolenoyl-2-linoleoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(20:3/18:2)	PC aa C38:5	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-26,44H,6-13,18-19,23,27-43H2,1-5H3/b16-14-,17-15-,22-20-,24-21-,26-25-/t44-/m1/s1	GPCho(20:3w6/18:2w6)	GPCho(20:3/18:2)	PC(38:5)	GPCho(38:5)	GPCho(20:3n6/18:2n6)	PC(20:3w6/18:2w6)	C46H82NO8P	(2-{[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(20:3/18:2)	1-Homo-gamma-linolenoyl-2-linoleoyl-sn-glycero-3-phosphocholine	PC(20:3n6/18:2n6)	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	808.121	Phosphatidylcholine(20:3w6/18:2w6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08402;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO8P;	;pmid	24023812
chebi:52961				N-tetracosanoylsphinganine		N-tetracosanoylsphinganine	ceramide-1 (sphinganine:N-C24:0)	InChI=1S/C42H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40-41,44-45H,3-39H2,1-2H3,(H,43,46)/t40-,41+/m0/s1	N-(tetracosanoyl)-sphinganine	BPLYVSYSBPLDOA-WVILEFPPSA-N	N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracosanamide	Cer(d18:0/24:0)	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC	C24DH Cer	C42H85NO3	652.12920		chebi:31488		beilstein	1730295;	;reaxys	1730295;	;formula	C42H85NO3;	;lipid_maps_instance	LMSP02020012
chebi:58161				L-cystathionine dizwitterion		ILRYLPWNYFXEMH-WHFBIAKZSA-N	(2R)-2-azaniumyl-4-{[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanyl}butanoate	InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1	[NH3+][C@@H](CCSC[C@H]([NH3+])C([O-])=O)C([O-])=O	C7H14N2O4S	L-cystathionine	222.26200	L-cystathionine zwitterion				formula	C7H14N2O4S
chebi:24711				hydroxymalonate		hydroxymalonic acid anion	tartronate	hydroxymalonate anion		chebi:35693		formula	
chebi:93267				8-hydroxy-5-quinolinecarboxamide		InChI=1S/C10H8N2O2/c11-10(14)7-3-4-8(13)9-6(7)2-1-5-12-9/h1-5,13H,(H2,11,14)	188.183	C10H8N2O2	C1=CC2=C(C=CC(=C2N=C1)O)C(=O)N	ISAQXCNAMABTJT-UHFFFAOYSA-N				lincs	LSM-3614;	;formula	C10H8N2O2
chebi:73707		chebi:82964		gamma-Glu-Gln		InChI=1S/C10H17N3O6/c11-5(9(16)17)1-4-8(15)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1	C10H17N3O6	gamma-L-Glu-L-Gln	L-gamma-glutamyl-L-glutamine	275.25850	JBFYFLXEJFQWMU-WDSKDSINSA-N	N[C@@H](CCC(=O)N[C@@H](CCC(N)=O)C(O)=O)C(O)=O		chebi:46761		kegg	C05283;	;hmdb	HMDB11738;	;formula	C10H17N3O6;	;cas	1466-50-8;	;pmid	7595563;	;reaxys	1729785
chebi:63763				2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol		C11H18O10R2	D-galactosyl-2,3-diacyl-1-alpha-sn-glycerol	2,3-diacyl-1-alpha-D-galactopyranosyl-sn-glycerol	OC[C@H]1O[C@H](OC[C@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O				formula	C11H18O10R2
chebi:29507				3-amino-5-hydroxybenzoic acid		3-Ahba	QPEJHSFTZVMSJH-UHFFFAOYSA-N	3-amino-5-hydroxybenzoic acid	Nc1cc(O)cc(c1)C(O)=O	AHBA	3-Amino-5-hydroxybenzoic acid	C7H7NO3	153.13540	InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)		chebi:22495	chebi:25389		pmid	22193711	1672686	21081954	12207505	11278540	19161340;	;kegg	C12107;	;formula	C7H7NO3;	;cas	76045-71-1;	;reaxys	3030568;	;metacyc	CPD-10231
chebi:129969				cyclobutyl-[(2S,3R)-2-(hydroxymethyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-1-yl]methanone		C20H25F3N2O2	382.421	InChI=1S/C20H25F3N2O2/c21-20(22,23)9-10-24-12-19(13-24)17(14-5-2-1-3-6-14)16(11-26)25(19)18(27)15-7-4-8-15/h1-3,5-6,15-17,26H,4,7-13H2/t16-,17-/m1/s1	MUVVKOMLIFNIHE-IAGOWNOFSA-N	C1CC(C1)C(=O)N2[C@@H]([C@H](C23CN(C3)CCC(F)(F)F)C4=CC=CC=C4)CO				lincs	LSM-41520;	;formula	C20H25F3N2O2
chebi:96135				(2S)-4-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-3-butyn-2-ol		562.722	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@H](C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	C32H38N2O5S	AXBJPSYRCLUHNL-AOHZZOSCSA-N	InChI=1S/C32H38N2O5S/c1-23-19-34(24(2)22-35)40(37,38)32-17-14-26(11-10-25(3)36)18-30(32)39-31(23)21-33(4)20-27-12-15-29(16-13-27)28-8-6-5-7-9-28/h5-9,12-18,23-25,31,35-36H,19-22H2,1-4H3/t23-,24+,25+,31-/m1/s1				lincs	LSM-7514;	;formula	C32H38N2O5S
chebi:93275				5-[(2-methyl-5-nitroanilino)methyl]-2-(methylthio)-4-pyrimidinamine		C13H15N5O2S	CC1=C(C=C(C=C1)[N+](=O)[O-])NCC2=CN=C(N=C2N)SC	305.357	LMHBXUYUYMUSTH-UHFFFAOYSA-N	InChI=1S/C13H15N5O2S/c1-8-3-4-10(18(19)20)5-11(8)15-6-9-7-16-13(21-2)17-12(9)14/h3-5,7,15H,6H2,1-2H3,(H2,14,16,17)				lincs	LSM-3626;	;formula	C13H15N5O2S
chebi:129682				(1R,2aR,8bR)-N-(2-fluorophenyl)-1-(hydroxymethyl)-2-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		341.380	FAUCFBZLQVVXHI-OKZBNKHCSA-N	InChI=1S/C19H20FN3O2/c1-22-16-10-23(19(25)21-14-8-4-3-7-13(14)20)15-9-5-2-6-12(15)18(16)17(22)11-24/h2-9,16-18,24H,10-11H2,1H3,(H,21,25)/t16-,17-,18+/m0/s1	CN1[C@H]2CN(C3=CC=CC=C3[C@H]2[C@@H]1CO)C(=O)NC4=CC=CC=C4F	C19H20FN3O2				lincs	LSM-41233;	;formula	C19H20FN3O2
chebi:53262				poly(propylene glycol) macromolecule		poly(propylene glycol)	poly(propylene oxide)	Propylene oxide, propylene glycol polymer	PPG	Propylene oxide homopolymer	Methyloxirane homopolymer	polypropylene oxide	alpha-hydro-omega-hydroxypoly[oxy(1-methylethylene)]	alpha-Hydro-omega-hydroxypoly(oxypropylene)	Poly(propylene oxide)	polypropylene glycol	Polyoxypropylene	PPO	(C3H6O)nH2O	Polypropylene glycol	Polyoxypropylene glycol		chebi:53223	chebi:46792		cas	25322-69-4;	;beilstein	8758942	8758571;	;formula	(C3H6O)nH2O
chebi:64381				1-acyl-sn-glycero-3-phosphoethanolamine zwitterion		a 1-acyl-sn-glycero-3-phosphoethanolamine	1-acyl-lysophosphatidylethanolamine zwitterion	[NH3+]CCOP([O-])(=O)OC[C@H](O)COC([*])=O	C6H13NO7PR		chebi:67274	chebi:78170		formula	C6H13NO7PR
chebi:85648				(S)-3-hydroxy-3-methylglutaryl-PksL		CC(O)(CC(O)=O)CC(=O)S*	C6H9O4S	177.19800		chebi:16018		pmid	17234808;	;formula	C6H9O4S
chebi:91871				2-cyano-2-[3-(4-ethyl-1-piperazinyl)-2-quinoxalinyl]acetic acid cyclohexyl ester		InChI=1S/C23H29N5O2/c1-2-27-12-14-28(15-13-27)22-21(25-19-10-6-7-11-20(19)26-22)18(16-24)23(29)30-17-8-4-3-5-9-17/h6-7,10-11,17-18H,2-5,8-9,12-15H2,1H3	KKTOITAISCXMHG-UHFFFAOYSA-N	C23H29N5O2	407.510	CCN1CCN(CC1)C2=NC3=CC=CC=C3N=C2C(C#N)C(=O)OC4CCCCC4				lincs	LSM-1798;	;formula	C23H29N5O2
chebi:95913				4-[[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	InChI=1S/C30H36N2O6S/c1-20-7-5-6-8-26(20)25-13-14-29-27(15-25)38-28(21(2)16-32(22(3)19-33)39(29,36)37)18-31(4)17-23-9-11-24(12-10-23)30(34)35/h5-15,21-22,28,33H,16-19H2,1-4H3,(H,34,35)/t21-,22-,28-/m0/s1	C30H36N2O6S	552.684	VHCZRFPKNWPULV-VPYPWEPUSA-N		chebi:22723		lincs	LSM-7292;	;formula	C30H36N2O6S
chebi:83297		chebi:83369		4-dodecyl-2,6-dimethylmorpholine		InChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-17(2)20-18(3)16-19/h17-18H,4-16H2,1-3H3	(2Xi,6Xi)-2,6-dimethyl-4-dodecylmorpholine	2,6-dimethyl-4-dodecylmorpholine	4-dodecyl-2,6-dimethylmorpholine	N-dodecyl-2,6-dimethylmorpholine	C18H37NO	283.49250	SBUKOHLFHYSZNG-UHFFFAOYSA-N	CCCCCCCCCCCCN1CC(C)OC(C)C1				cas	1704-28-5;	;reaxys	123296;	;formula	C18H37NO
chebi:116173				(1-methylsulfonyl-4-piperidinyl)-(4-morpholinyl)methanone		CS(=O)(=O)N1CCC(CC1)C(=O)N2CCOCC2	InChI=1S/C11H20N2O4S/c1-18(15,16)13-4-2-10(3-5-13)11(14)12-6-8-17-9-7-12/h10H,2-9H2,1H3	C11H20N2O4S	276.354	WNVPROALADAWPB-UHFFFAOYSA-N		chebi:48592		lincs	LSM-27629;	;formula	C11H20N2O4S
chebi:2953				azinphos-methyl		Azinphos methyl	Guthion	3-(mercaptomethyl)-1,2,3-benzotriazin-4(3H)-one, O,O-dimethyl phosphorodithioate	O,O-dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] phosphorodithioate	C10H12N3O3PS2	CJJOSEISRRTUQB-UHFFFAOYSA-N	InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3	317.32646	COP(=S)(OC)SCn1nnc2ccccc2c1=O	Azinphosmethyl	O,O-Dimethyl S-(3,4-dihydro-4-keto-1,2,3-benzotriazinyl-3-methyl) dithiophosphate	Phosphorodithioic acid, O,O-dimethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) ester	O,O-dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] dithiophosphate				wikipedia	Azinphos-methyl;	;beilstein	280476;	;lincs	LSM-20980;	;kegg	C11018;	;formula	C10H12N3O3PS2;	;cas	86-50-0;	;reaxys	280476;	;pmid	17097717	24177216
chebi:75932				26-desglucoavenacoside A		26-desgluco-avenacoside A	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@](C)(CO)O1	(3beta,22S,25S)-26-hydroxy-22,25-epoxyfurost-5-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside	C45H72O18	InChI=1S/C45H72O18/c1-19-29-26(62-45(19)13-12-42(3,18-48)63-45)15-25-23-7-6-21-14-22(8-10-43(21,4)24(23)9-11-44(25,29)5)57-41-38(61-39-34(53)32(51)30(49)20(2)56-39)36(55)37(28(17-47)59-41)60-40-35(54)33(52)31(50)27(16-46)58-40/h6,19-20,22-41,46-55H,7-18H2,1-5H3/t19-,20-,22-,23+,24-,25-,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+,38+,39-,40-,41+,42-,43-,44-,45-/m0/s1	YLBOORQIYJNJAH-NHAVPJQQSA-N	901.04240				agr	IND43989963;	;pmid	8013661	8000004	23870961;	;formula	C45H72O18
chebi:72893				cardiolipin 70:7(2-)		C79H138O17P2	CL 70:7		chebi:62237		pmid	19656950	18373617	18454555	16449763	18703489;	;formula	C79H138O17P2
chebi:55531				(R)-3-(5-benzyloxyindol-3-yl)lactate		C18H16NO4	InChI=1S/C18H17NO4/c20-17(18(21)22)8-13-10-19-16-7-6-14(9-15(13)16)23-11-12-4-2-1-3-5-12/h1-7,9-10,17,19-20H,8,11H2,(H,21,22)/p-1/t17-/m1/s1	WUWWQOPSMGVQAG-QGZVFWFLSA-M	310.32390	O[C@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C([O-])=O	(2R)-3-[5-(benzyloxy)-1H-indol-3-yl]-2-hydroxypropanoate		chebi:36059		formula	C18H16NO4
chebi:98808				1-(2,5-difluorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H30F2N4O4	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C	476.517	KJNJKXAQFIYZGQ-KIMHZCHSSA-N	InChI=1S/C24H30F2N4O4/c1-14-11-27-15(2)13-34-21-8-6-17(10-18(21)23(31)30(3)12-22(14)33-4)28-24(32)29-20-9-16(25)5-7-19(20)26/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15+,22-/m0/s1		chebi:24995		lincs	LSM-10187;	;formula	C24H30F2N4O4
chebi:96436				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-(1-piperidinyl)propanamide		C28H42N4O4	InChI=1S/C28H42N4O4/c1-5-6-8-11-23-16-24-27(29-17-23)36-25(21(2)18-32(28(24)35)22(3)20-33)19-30(4)26(34)12-15-31-13-9-7-10-14-31/h16-17,21-22,25,33H,5-7,9-10,12-15,18-20H2,1-4H3/t21-,22+,25-/m0/s1	VKSOWNIUNHUMMN-FBLLAGFSSA-N	CCCC#CC1=CC2=C(N=C1)O[C@H]([C@H](CN(C2=O)[C@H](C)CO)C)CN(C)C(=O)CCN3CCCCC3	498.659				lincs	LSM-7815;	;formula	C28H42N4O4
chebi:38854				perfluorotributylamine		C12F27N	1,1,2,2,3,3,4,4,4-nonafluoro-N,N-bis(nonafluorobutyl)butan-1-amine	FTBA	RVZRBWKZFJCCIB-UHFFFAOYSA-N	N,N,N-Tris(1,1,2,2,3,3,4,4,4-nonafluorobutyl)amine	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	Tris(nonafluorobutyl)amine	InChI=1S/C12F27N/c13-1(14,7(25,26)27)4(19,20)10(34,35)40(11(36,37)5(21,22)2(15,16)8(28,29)30)12(38,39)6(23,24)3(17,18)9(31,32)33	671.09200	Heptacosafluorotributylamine	Tris(perfluorobutyl)amine				wikipedia	Perfluorotributylamine;	;beilstein	1813883;	;formula	C12F27N;	;cas	311-89-7;	;pmid	7849929	2275237	3799787	7849930	1397120	19682704;	;reaxys	1813883
chebi:120637				7-[4-[4-(2-fluorophenyl)-1-piperazinyl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one		NNKLCXSVJNSYGL-UHFFFAOYSA-N	C1CN(CCN1C2=CC=CC=C2F)C(=O)CCCN3C(=O)C4=CC5=C(C=C4NC3=S)OCO5	C23H23FN4O4S	InChI=1S/C23H23FN4O4S/c24-16-4-1-2-5-18(16)26-8-10-27(11-9-26)21(29)6-3-7-28-22(30)15-12-19-20(32-14-31-19)13-17(15)25-23(28)33/h1-2,4-5,12-13H,3,6-11,14H2,(H,25,33)	470.518				lincs	LSM-32079;	;formula	C23H23FN4O4S
chebi:124339				N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)C(=O)NC5CCCCC5)[C@H](C)CO	ZSZRFUWYOKUGNE-CEFNRUSXSA-N	C34H45N5O5	603.753	InChI=1S/C34H45N5O5/c1-22-18-39(23(2)21-40)33(42)28-17-26(35-32(41)16-24-19-37(3)29-13-9-8-12-27(24)29)14-15-30(28)44-31(22)20-38(4)34(43)36-25-10-6-5-7-11-25/h8-9,12-15,17,19,22-23,25,31,40H,5-7,10-11,16,18,20-21H2,1-4H3,(H,35,41)(H,36,43)/t22-,23-,31-/m1/s1				lincs	LSM-35781;	;formula	C34H45N5O5
chebi:113426				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)N=N2)[C@@H](C)CO	InChI=1S/C29H39N5O3/c1-22-16-34(23(2)20-35)29(36)10-7-15-33-18-27(30-31-33)21-37-28(22)19-32(3)17-24-11-13-26(14-12-24)25-8-5-4-6-9-25/h4-6,8-9,11-14,18,22-23,28,35H,7,10,15-17,19-21H2,1-3H3/t22-,23+,28-/m1/s1	505.653	C29H39N5O3	PZMMCWSZGDQDET-AWVRMFGXSA-N		chebi:24995		lincs	LSM-24836;	;formula	C29H39N5O3
chebi:43125				8alpha-cholest-5-en-3alpha-yl \{3-[(2-deoxy-5-O-phosphono-alpha-D-ribofuranosyl)oxy]propyl\}carbamate		(3alpha,8alpha)-cholest-5-en-3-yl {3-[(2-deoxy-5-O-phosphono-alpha-D-erythro-pentofuranosyl)oxy]propyl}carbamate	CHOLEST-5-EN-3-YL 3-[(2-DEOXY-5-O-PHOSPHONO-ALPHA-D-GLYCERO-PENTOFURANOSYL)OXY]PROPYLCARBAMATE	InChI=1S/C36H62NO9P/c1-23(2)8-6-9-24(3)28-12-13-29-27-11-10-25-20-26(14-16-35(25,4)30(27)15-17-36(28,29)5)45-34(39)37-18-7-19-43-33-21-31(38)32(46-33)22-44-47(40,41)42/h10,23-24,26-33,38H,6-9,11-22H2,1-5H3,(H,37,39)(H2,40,41,42)/t24-,26+,27+,28-,29+,30+,31+,32-,33+,35+,36-/m1/s1	C36H62NO9P	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(OC([H])([H])C([H])([H])C([H])([H])N([H])C(=O)O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@]4([H])[C@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]45[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H]	683.85258	DLOGQQLENLVKDG-ROZGVMSWSA-N		chebi:35915	chebi:23003		pdbechem	HOL;	;formula	C36H62NO9P
chebi:85461				O-hydroxyoctadecenoyl-L-carnitine		441.64438	C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O	O-hydroxyoctadecenoyl-L-carnitines	C25H47NO5	O-hydroxyoctadecenoyl-(R)-carnitines	O-hydroxyoctadecenoyl-(R)-carnitine		chebi:75659		formula	C25H47NO5
chebi:67769				Xestoproxamine A, (rel)-		C30H52N2	440.74730	InChI=1S/C30H52N2/c1-3-7-11-15-20-31-22-19-30-28(25-31)18-14-10-6-2-4-8-12-16-21-32-24-27(17-13-9-5-1)23-29(30)26-32/h5-6,9-10,27-30H,1-4,7-8,11-26H2/b9-5-,10-6-/t27-,28-,29+,30-/m0/s1	rel-(8Z,12R,13S,23Z,27S,29S)-1,16-Diazatetracyclo[25.3.1.1(12,16).0(13,29)]dotriaconta-8,23-diene	MEZYUJANHMJTGP-HCBWJYQNSA-N	[H][C@@]12CC\\C=C/CCCCCCN3CC[C@@]4([H])[C@@]([H])(CC\\C=C/CCCCCCN(C1)C[C@@]4([H])C2)C3				pmid	21341726;	;formula	C30H52N2
chebi:16753		chebi:14734	chebi:25843	chebi:7913		pantetheine		D-Pantetheine	ZNXZGRMVNNHPCA-VIFPVBQESA-N	(R)-Pantetheine	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS	C11H22N2O4S	Pantetheine	InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1	Lactobacillus bulgaricus factor	278.36946	(R)-pantetheine	(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide		chebi:25845		wikipedia	Pantetheine;	;kegg	C00831;	;formula	C11H22N2O4S;	;cas	496-65-1;	;metacyc	CPD-511;	;pmid	18805469	21912874	21440446;	;reaxys	1714196
chebi:48838				gypsum		yeso	aljez	gypse	gypsum	CaH4O6S	Gips	gypsite		chebi:32583		cas	13397-24-5;	;gmelin	1419737	830889	17420	1279356;	;formula	CaH4O6S
chebi:66042				1-hydroxycrisamicin A		InChI=1S/C32H22O13/c1-9-20-23(30-16(42-9)7-18(35)43-30)28(39)21-12(26(20)37)3-10(5-14(21)33)11-4-13-22(15(34)6-11)29(40)24-25(27(13)38)32(2,41)45-17-8-19(36)44-31(17)24/h3-6,9,16-17,30-31,33-34,41H,7-8H2,1-2H3/t9-,16-,17-,30+,31+,32-/m0/s1	C32H22O13	[H][C@]12CC(=O)O[C@@]1([H])C1=C([C@H](C)O2)C(=O)c2cc(cc(O)c2C1=O)-c1cc(O)c2C(=O)C3=C(C(=O)c2c1)[C@@](C)(O)O[C@@]1([H])CC(=O)O[C@@]31[H]	614.50930	(3aS,3a'S,5S,5'S,11bS,11b'S)-5,10,10'-trihydroxy-5,5'-dimethyl-3,3',3a,3a',5,5',11b,11b'-octahydro-2H,2'H-8,8'-bibenzo[g]furo[3,2-c]isochromene-2,2',6,6',11,11'-hexone	RGOCVNGEBMGCNA-WIDQCZIUSA-N		chebi:37581	chebi:25830	chebi:37407		reaxys	8180397;	;formula	C32H22O13;	;pmid	9531992
chebi:51573				monobromopyridine		C5H4BrN				formula	C5H4BrN
chebi:78072				icosatrienoate		C20H33O2	[O-]C([*])=O	eicosatrienoate	305.4748		chebi:76567	chebi:57560		formula	C20H33O2
chebi:98042				2-[(3S,6aS,8R,10aS)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide		C1C[C@H]2[C@@H](COC[C@H](CN2CC3=CC=C(C=C3)Cl)O)O[C@H]1CC(=O)NCCC4=CC=CC=C4	473.005	CXJRMLHIKXWLHJ-FQUZAXHOSA-N	C26H33ClN2O4	InChI=1S/C26H33ClN2O4/c27-21-8-6-20(7-9-21)15-29-16-22(30)17-32-18-25-24(29)11-10-23(33-25)14-26(31)28-13-12-19-4-2-1-3-5-19/h1-9,22-25,30H,10-18H2,(H,28,31)/t22-,23+,24-,25+/m0/s1				lincs	LSM-9421;	;formula	C26H33ClN2O4
chebi:82962				sodium 17beta-estradiol 17-glucosiduronate		UQSHTUQZFYMYFO-VGYGJRAWSA-M	C24H31NaO8	InChI=1S/C24H32O8.Na/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30;/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30);/q;+1/p-1/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+;/m1./s1	sodium 17beta-estradiol 17-glucuronate	[Na+].C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O	470.48790	sodium (17beta)-3-hydroxyestra-1,3,5(10)-trien-17-yl beta-D-glucopyranosiduronate				reaxys	4100899;	;formula	C24H31NaO8
chebi:63263				beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc(1-)		beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc	DLGJWSVWTWEWBJ-MUODBDBBSA-M	C14H20NO11	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O	378.30870	InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-1/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1		chebi:63551	chebi:35757		pmid	19416976;	;formula	C14H20NO11
chebi:108460				4-[[[4-(2-furanylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]thio]methyl]benzonitrile		C22H18N4O2S	QWKVQVYOJYHALP-UHFFFAOYSA-N	COC1=CC=CC(=C1)C2=NN=C(N2CC3=CC=CO3)SCC4=CC=C(C=C4)C#N	402.471	InChI=1S/C22H18N4O2S/c1-27-19-5-2-4-18(12-19)21-24-25-22(26(21)14-20-6-3-11-28-20)29-15-17-9-7-16(13-23)8-10-17/h2-12H,14-15H2,1H3				lincs	LSM-19836;	;formula	C22H18N4O2S
chebi:129199				(6R,7R,8R)-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C26H29N3O4/c1-17(2)27-26(32)28-14-22-25(23(16-30)29(22)24(31)15-28)20-10-6-18(7-11-20)4-5-19-8-12-21(33-3)13-9-19/h6-13,17,22-23,25,30H,14-16H2,1-3H3,(H,27,32)/t22-,23-,25+/m0/s1	447.527	CC(C)NC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC	C26H29N3O4	JIIQCTZKSPLLJR-SONWIMMPSA-N				lincs	LSM-40750;	;formula	C26H29N3O4
chebi:35646				galanthan		213.31810	InChI=1S/C15H19N/c1-2-6-13-12(4-1)10-16-9-8-11-5-3-7-14(13)15(11)16/h1-2,4,6,11,14-15H,3,5,7-10H2/t11-,14-,15+/m0/s1	galanthan	CDIONMUWHFYLPO-TUKIKUTGSA-N	C15H19N	[H][C@]12CCC[C@@]3([H])c4ccccc4CN(CC1)[C@]23[H]				beilstein	8326915;	;formula	C15H19N
chebi:100868				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		InChI=1S/C25H34N2O6/c28-15-22-24-20(13-18(32-22)14-23(29)27-8-2-1-3-9-27)19-12-17(4-5-21(19)33-24)26-25(30)16-6-10-31-11-7-16/h4-5,12,16,18,20,22,24,28H,1-3,6-11,13-15H2,(H,26,30)/t18-,20+,22-,24-/m0/s1	C25H34N2O6	SADUCKDCBXEUGG-FVSDWULHSA-N	C1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	458.548				lincs	LSM-12242;	;formula	C25H34N2O6
chebi:70106				Schizanthine N		InChI=1S/C18H27NO5/c1-5-12(3)18(22)24-16-8-13-7-14(9-15(16)19(13)4)23-17(21)6-11(2)10-20/h5-6,13-16,20H,7-10H2,1-4H3/b11-6+,12-5-/t13-,14+,15+,16+/m0/s1	[H][C@]12C[C@H](C[C@]([H])([C@@H](C1)OC(=O)C(\\C)=C/C)N2C)OC(=O)\\C=C(/C)CO	3alpha-(E)-4-hydroxysenecioyloxy-6beta-angeloyloxytropane	337.41070	BQBJPUJMIOEUKT-MJVHBNRGSA-N	C18H27NO5				pmid	21171571;	;formula	C18H27NO5
chebi:127336				(2S,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C29H34FN3O4	InChI=1S/C29H34FN3O4/c1-19-15-33(20(2)18-34)29(35)26-13-23(22-6-5-7-25(12-22)36-4)14-31-28(26)37-27(19)17-32(3)16-21-8-10-24(30)11-9-21/h5-14,19-20,27,34H,15-18H2,1-4H3/t19-,20-,27+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)CC4=CC=C(C=C4)F)[C@@H](C)CO	507.597	MLZMDCRGDXOEAW-OWOAZTCBSA-N				lincs	LSM-38895;	;formula	C29H34FN3O4
chebi:1921				4-oxocyclohexanecarboxylic acid		1-cyclohexanone-4-carboxylic acid	OWLXUYGCLDGHJJ-UHFFFAOYSA-N	4-Ketocyclohexanecarboxylic acid	cyclohexanone-4-carboxylic acid	OC(=O)C1CCC(=O)CC1	142.15250	C7H10O3	InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)	4-oxocyclohexanecarboxylic acid		chebi:35952		cas	874-61-3;	;beilstein	1635956;	;kegg	C03767;	;reaxys	1635956;	;formula	C7H10O3
chebi:69356				centaureidin		BZXULYMZYPRZOG-UHFFFAOYSA-N	360.31480	InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3	desmethoxycentaureidine	COc1ccc(cc1O)-c1oc2cc(O)c(OC)c(O)c2c(=O)c1OC	quercetagetin 3,6,4'-trimethyl ether	5,7,3'-trihydroxy-3,6,4'-trimethoxyflavone	5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-4H-1-benzopyran-4-one	C18H16O8	5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one		chebi:27124		wikipedia	Centaureidin;	;formula	C18H16O8;	;lipid_maps_instance	LMPK12113000;	;cas	17313-52-9;	;reaxys	347389;	;pmid	20804828	21995542	19639540	22537643	19107850	21877688	11730880
chebi:114508				N-[2-[4-(4-methoxyphenyl)-1-piperazinyl]ethyl]-6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazoline-3-carboxamide		512.628	QAYSPUVJEQXMDJ-UHFFFAOYSA-N	COC1=CC=C(C=C1)N2CCN(CC2)CCNC(=O)C3=CC4=C(C=C3)C5=NC6=CC=CC=C6N5C(=S)N4	InChI=1S/C28H28N6O2S/c1-36-21-9-7-20(8-10-21)33-16-14-32(15-17-33)13-12-29-27(35)19-6-11-22-24(18-19)31-28(37)34-25-5-3-2-4-23(25)30-26(22)34/h2-11,18H,12-17H2,1H3,(H,29,35)(H,31,37)	C28H28N6O2S				lincs	LSM-25969;	;formula	C28H28N6O2S
chebi:43639		chebi:43635	chebi:41925		[5-hydroxy-6-methyl-4-(\{[(4R)-3-oxoisoxazolidin-4-yl]amino\}methyl)pyridin-3-yl]methyl dihydrogen phosphate		[H]Oc1c(nc([H])c(c1C([H])([H])N([H])[C@@]1([H])C(=O)N([H])OC1([H])[H])C([H])([H])OP(=O)(O[H])O[H])C([H])([H])[H]	D-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-N,O-CYCLOSERYLAMIDE	NNRZSZJOQKAGTO-SECBINFHSA-N	C11H16N3O7P	[5-hydroxy-6-methyl-4-({[(4R)-3-oxoisoxazolidin-4-yl]amino}methyl)pyridin-3-yl]methyl dihydrogen phosphate	InChI=1S/C11H16N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,9,13,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/t9-/m1/s1	333.23452				pdbechem	LCS	DCS;	;formula	333.23452	C11H16N3O7P
chebi:99764				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S,3S,6R)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		475.443	VZUMNNKKGVSTKF-HZUJVAHNSA-N	C23H23F2N3O6	InChI=1S/C23H23F2N3O6/c24-14-2-4-16(25)18(8-14)28-23(31)27-17-5-3-15(34-21(17)11-29)9-22(30)26-10-13-1-6-19-20(7-13)33-12-32-19/h1-8,15,17,21,29H,9-12H2,(H,26,30)(H2,27,28,31)/t15-,17-,21+/m0/s1	C1OC2=C(O1)C=C(C=C2)CNC(=O)C[C@@H]3C=C[C@@H]([C@H](O3)CO)NC(=O)NC4=C(C=CC(=C4)F)F				lincs	LSM-11143;	;formula	C23H23F2N3O6
chebi:120648				2-[(3,6-dimethyl-2-quinolinyl)thio]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone		362.490	CC1CC2=CC=CC=C2N1C(=O)CSC3=C(C=C4C=C(C=CC4=N3)C)C	InChI=1S/C22H22N2OS/c1-14-8-9-19-18(10-14)11-15(2)22(23-19)26-13-21(25)24-16(3)12-17-6-4-5-7-20(17)24/h4-11,16H,12-13H2,1-3H3	DJDYZPPLJNLDDY-UHFFFAOYSA-N	C22H22N2OS				lincs	LSM-32090;	;formula	C22H22N2OS
chebi:74817				Ser-Met		236.28900	InChI=1S/C8H16N2O4S/c1-15-3-2-6(8(13)14)10-7(12)5(9)4-11/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1	PBUXMVYWOSKHMF-WDSKDSINSA-N	serylmethionine	L-seryl-L-methionine	CSCC[C@H](NC(=O)[C@@H](N)CO)C(O)=O	C8H16N2O4S	Serinyl-Methionine	N-L-seryl-L-methionine	L-Ser-L-Met	SM		chebi:46761		cas	3227-09-6;	;hmdb	HMDB29045;	;reaxys	1712896;	;formula	C8H16N2O4S
chebi:74388				Ala-His zwitterion		L-alanyl-L-histidine	C9H14N4O3	AH zwitterion	alanylhistidine zwitterion	226.23250	InChI=1S/C9H14N4O3/c1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1	XZWXFWBHYRFLEF-FSPLSTOPSA-N	L-Ala-L-His zwitterion	(2S)-2-{[(2S)-2-azaniumylpropanoyl]amino}-3-(1H-imidazol-5-yl)propanoate	L-alanyl-L-histidine zwitterion	C[C@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C([O-])=O		chebi:60466		metacyc	CPD-13401;	;formula	C9H14N4O3
chebi:73458				NS-398		C13H18N2O5S	NS 398	N-[2-(cyclohexyloxy)-4-nitrophenyl]methanesulfonamide	KTDZCOWXCWUPEO-UHFFFAOYSA-N	314.35700	CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O	NS398	InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3	N-(2-Cyclohexyloxy-4-nitrophenyl)methanesulfonamide		chebi:35358	chebi:35618		wikipedia	NS-398;	;lincs	LSM-6616;	;formula	C13H18N2O5S;	;cas	123653-11-2;	;patent	US2010152297;	;pmid	23545701	23398724	23597562	22349912	23456767	23132402;	;reaxys	6611485
chebi:128805				N-[[(2S,3S,4R)-3-[4-(3-cyanophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-(dimethylamino)acetamide		YEWKJKZKXIOWHS-URVUXULASA-N	C22H26N4O2	378.468	CN(C)CC(=O)NC[C@@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CC=CC(=C3)C#N	InChI=1S/C22H26N4O2/c1-26(2)13-21(28)24-12-19-22(20(14-27)25-19)17-8-6-16(7-9-17)18-5-3-4-15(10-18)11-23/h3-10,19-20,22,25,27H,12-14H2,1-2H3,(H,24,28)/t19-,20+,22+/m1/s1		chebi:18379		lincs	LSM-40357;	;formula	C22H26N4O2
chebi:93278				4-[[4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-3-thiazolidinyl]-1-oxobutyl]amino]-2-hydroxybenzoic acid		InChI=1S/C22H18N2O7S2/c25-15-10-13(4-5-14(15)21(28)29)23-19(26)2-1-7-24-20(27)18(33-22(24)32)9-12-3-6-16-17(8-12)31-11-30-16/h3-6,8-10,25H,1-2,7,11H2,(H,23,26)(H,28,29)	C22H18N2O7S2	C1OC2=C(O1)C=C(C=C2)C=C3C(=O)N(C(=S)S3)CCCC(=O)NC4=CC(=C(C=C4)C(=O)O)O	486.521	GGMMNBODULCFQO-UHFFFAOYSA-N		chebi:48470		lincs	LSM-3629;	;formula	C22H18N2O7S2
chebi:100583				N-[(2S,4aR,12aR)-2-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-thiazolecarboxamide		LHGVLKOLCXFJRT-YJGRUCBDSA-N	C27H26Cl2N4O5S	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CSC=N4)CC(=O)NCC5=CC(=C(C=C5)Cl)Cl	589.492	InChI=1S/C27H26Cl2N4O5S/c1-33-22-6-4-17(10-25(34)30-11-15-2-5-19(28)20(29)8-15)38-24(22)12-37-23-7-3-16(9-18(23)27(33)36)32-26(35)21-13-39-14-31-21/h2-3,5,7-9,13-14,17,22,24H,4,6,10-12H2,1H3,(H,30,34)(H,32,35)/t17-,22+,24-/m0/s1				lincs	LSM-11957;	;formula	C27H26Cl2N4O5S
chebi:28872		chebi:19781		o-toluate		135.13998	2-methylbenzoate	Cc1ccccc1C([O-])=O	C8H7O2	o-Methylbenzoate	InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/p-1	ZWLPBLYKEWSWPD-UHFFFAOYSA-M	o-Toluate	2-toluate		chebi:27021		beilstein	1866622;	;um-bbd_compid	c0251;	;kegg	C07215;	;reaxys	1866622;	;formula	C8H7O2
chebi:35216				apratoxin C		826.09768	OIRVOJCFIYCVDL-ADWUXKIFSA-N	N-((2E)-3-((4S)-2-((1S,2S,4S,6S)-2,6-dihydroxy-1,4,7-trimethyloctyl)-4,5-dihydro-4-thiazolyl)-2-methyl-1-oxo-2-propenyl)-O-methyl-L-tyrosyl-N-methyl-L-alanyl-N-methyl-L-isoleucyl-L-proline (4-16)-lactone	(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-3-hydroxy-22-(4-methoxybenzyl)-2,5,17,19,20,25-hexamethyl-7-(propan-2-yl)-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0(10,14)]triaconta-1(30),25-diene-9,15,18,21,24-pentone	InChI=1S/C44H67N5O8S/c1-12-27(5)38-43(54)49-19-13-14-35(49)44(55)57-37(25(2)3)21-26(4)20-36(50)29(7)40-45-32(24-58-40)22-28(6)39(51)46-34(23-31-15-17-33(56-11)18-16-31)42(53)47(9)30(8)41(52)48(38)10/h15-18,22,25-27,29-30,32,34-38,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)/b28-22+/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38-/m0/s1	[H]N1[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@H](CS2)\\C=C(C)\\C1=O)C([H])(C)C	C44H67N5O8S	apratoxin C	7'''.1,4-anhydro(N-{3-[2-(3,7-dihydroxy-5,8-dimethylnonan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-2-methylpropenoyl}-O-methyl-L-tyrosyl-N-methyl-L-alanyl-N-methyl-L-isoleucyl-L-proline)		chebi:35214		beilstein	9180960;	;cas	444885-30-7;	;formula	C44H67N5O8S
chebi:89661				DG(20:4(8Z,11Z,14Z,17Z)/18:0/0:0)		DAG(20:4/18:0)	DAG(20:4n3/18:0)	WGGPVIRCYGIRPH-XHATVUSISA-N	DG(20:4/18:0)	DAG(38:4)	Diacylglycerol	Diglyceride	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])O	DG(20:4w3/18:0)	Diacylglycerol(38:4)	Diacylglycerol(20:4n3/18:0)	1-Eicsoatetraenoyl-2-stearoyl-sn-glycerol	1-Eicsoic acid	Diacylglycerol(20:4/18:0)	InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,39,42H,3-4,6,8-10,12,14-16,18,20-21,24-38H2,1-2H3/b7-5-,13-11-,19-17-,23-22-/t39-/m0/s1	DAG(20:4w3/18:0)	645.009	(2S)-3-hydroxy-2-(octadecanoyloxy)propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	Diacylglycerol(20:4w3/18:0)	1-Eicsoate	DG(38:4)	C41H72O5	DG(20:4n3/18:0)		chebi:18035		hmdb	HMDB07535;	;pmid	20671299;	;formula	C41H72O5
chebi:82154				Chlorfenethol		267.15000	C14H12Cl2O	InChI=1S/C14H12Cl2O/c1-14(17,10-2-6-12(15)7-3-10)11-4-8-13(16)9-5-11/h2-9,17H,1H3	URYAFVKLYSEINW-UHFFFAOYSA-N	CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1				cas	80-06-8;	;kegg	C19023;	;formula	C14H12Cl2O
chebi:79553				2-(4-hydroxyphenyl)-5,6,7,8-tetrahydroxy-4H-1-benzopyran-4-one		302.23570	Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)c(O)c2o1	C15H10O7	InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H	SPZXXUUDYMHBSG-UHFFFAOYSA-N	Nortangeretin	5,6,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one				cas	577-26-4;	;kegg	C15031;	;reaxys	317192;	;formula	C15H10O7
chebi:72367				phosphatidylserine 26:2(1-)		646.7727	C32H57NO10P	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS(26:2)	PS 26:2	phosphatidylserine(26:2)		chebi:57262		formula	C32H57NO10P
chebi:126232				(1S,5R)-6-(1,3-benzodioxol-5-ylmethyl)-7-[4-(2-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		398.498	CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4CC5=CC6=C(C=C5)OCO6	InChI=1S/C26H26N2O2/c1-17-4-2-3-5-21(17)19-7-9-20(10-8-19)26-22-13-27-14-23(26)28(22)15-18-6-11-24-25(12-18)30-16-29-24/h2-12,22-23,26-27H,13-16H2,1H3/t22-,23+,26?	C26H26N2O2	FORPUHREVNKSEE-XZQOPNAISA-N				lincs	LSM-37799;	;formula	C26H26N2O2
chebi:110274				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(3-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C25H29N3O5	451.516	InChI=1S/C25H29N3O5/c29-14-22-25-20(10-18(32-22)11-23(30)27-13-16-2-1-7-26-12-16)19-9-17(5-6-21(19)33-25)28-24(31)8-15-3-4-15/h1-2,5-7,9,12,15,18,20,22,25,29H,3-4,8,10-11,13-14H2,(H,27,30)(H,28,31)/t18-,20-,22+,25+/m0/s1	MRXIFVFTBXIAKP-FZIATNMDSA-N	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CN=CC=C5				lincs	LSM-21723;	;formula	C25H29N3O5
chebi:52276				terrylendiimide		Terrylendiimid	MSVQCGXIWUTCFN-UHFFFAOYSA-N	C58H46N2O4	834.99680	2,11-bis{2,6-bis[1-(propan-2-yl)]phenyl}benzo[13,14]isoquino[6',5',4':8,9,10]pentapheno[3,4,5-def]isoquinoline-1,3,10,12(2H,11H)-tetrone	CC(C)c1cccc(C(C)C)c1-n1c(=O)c2ccc3c4ccc5c6ccc7c8c(ccc(c9ccc(c%10ccc(c2c3%10)c1=O)c4c59)c68)c(=O)n(-c1c(cccc1C(C)C)C(C)C)c7=O	InChI=1S/C58H46N2O4/c1-27(2)31-11-9-12-32(28(3)4)53(31)59-55(61)43-23-19-39-35-15-17-37-41-21-25-45-52-46(58(64)60(57(45)63)54-33(29(5)6)13-10-14-34(54)30(7)8)26-22-42(50(41)52)38-18-16-36(47(35)48(37)38)40-20-24-44(56(59)62)51(43)49(39)40/h9-30H,1-8H3		chebi:35356		formula	C58H46N2O4
chebi:7713				Obacunone		454.513	MAYJEFRPIKEYBL-OASIGRBWSA-N	InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1	Obacunone	C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)OC(C)(C)[C@@H]4CC(=O)[C@@]3(C)[C@]11O[C@@H]1C(=O)O[C@H]2c1ccoc1	C26H30O7				cas	751-03-1;	;kegg	C08775;	;knapsack	C00003723;	;formula	C26H30O7
chebi:17497		chebi:24390	chebi:42865	chebi:5475		glycolic acid		2-Hydroxyacetic acid	76.05136	hydroxyacetic acid	Hydroxyethanoic acid	AEMRFAOFKBGASW-UHFFFAOYSA-N	2-Hydroxyethanoic acid	InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)	OCC(O)=O	Hydroxyacetic acid	GLYCOLIC ACID	alpha-Hydroxyacetic acid	alpha-hydroxyacetic acid	C2H4O3	Glycolic acid	Glycollic acid	HOCH2COOH		chebi:15734	chebi:49302		wikipedia	Glycolic_acid;	;pdbechem	GOA;	;kegg	C00160;	;hmdb	HMDB00115;	;formula	C2H4O3;	;lipid_maps_instance	LMFA01050148;	;cas	79-14-1;	;metacyc	GLYCOLLATE;	;pmid	14585457	15716481	19025792	22360337	22128110	22044748	21950544	22421647	18498500	15716482	15662707;	;knapsack	C00007461;	;reaxys	1209322
chebi:63991				15-epi-lipoxin B4		(5S,6E,8Z,10E,12E,14R,15R)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoic acid	15-epi-LXB4	epi-LXB4	InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18-,19-/m1/s1	UXVRTOKOJOMENI-SKYGSKSRSA-N	C20H32O5	352.46510	5S,14R,15R-trihydroxy-6E,8Z,10E,12E-eicosatetraenoic acid	CCCCC[C@@H](O)[C@H](O)\\C=C\\C=C\\C=C/C=C/[C@@H](O)CCCC(O)=O	epi-Lipoxin B4		chebi:26208	chebi:6497	chebi:24654	chebi:15904		reaxys	11480080;	;formula	C20H32O5;	;lipid_maps_instance	LMFA03040007
chebi:26437				pyrimidine nucleoside diphosphate		pyrimidine nucleoside diphosphates		chebi:16862		
chebi:109441				2-(4-bromophenyl)-5-(2-methylphenyl)-1,3,4-oxadiazole		C15H11BrN2O	CC1=CC=CC=C1C2=NN=C(O2)C3=CC=C(C=C3)Br	BJDAQLQUKDJIGB-UHFFFAOYSA-N	315.165	InChI=1S/C15H11BrN2O/c1-10-4-2-3-5-13(10)15-18-17-14(19-15)11-6-8-12(16)9-7-11/h2-9H,1H3				lincs	LSM-20839;	;formula	C15H11BrN2O
chebi:51550				tetraiodo(oxo)molybdate(1-)		I[Mo-](I)(I)(I)=O	I4MoO	InChI=1S/4HI.Mo.O/h4*1H;;/q;;;;+3;/p-4	tetraiodooxomolybdate(1-)	619.55728	tetraiodidooxidomolybdate(1-)	[MoI4O](-)	PSFFOYSULGOYSP-UHFFFAOYSA-J	tetraiodidooxidomolybdate(V)				gmelin	2313103;	;formula	I4MoO
chebi:69171				trigoheterin C, (rel)-		734.78540	InChI=1S/C40H46O13/c1-20(2)38-31(48-24(6)42)22(4)39-28-19-21(3)30(47-23(5)41)37(28,46)35(50-34(44)26-15-11-9-12-16-26)36(8,45)32(49-25(7)43)29(39)33(38)51-40(52-38,53-39)27-17-13-10-14-18-27/h9-18,21-22,28-33,35,45-46H,1,19H2,2-8H3/t21-,22+,28+,29-,30-,31-,32-,33+,35+,36+,37+,38-,39-,40?/m0/s1	OFOHNNXIPQIVSD-XNFYJXMLSA-N	C40H46O13	[H][C@]12OC3(O[C@]1([C@@H](OC(C)=O)[C@@H](C)[C@]1(O3)[C@]3([H])C[C@H](C)[C@H](OC(C)=O)[C@@]3(O)[C@H](OC(=O)c3ccccc3)[C@](C)(O)[C@@H](OC(C)=O)[C@@]21[H])C(C)=C)c1ccccc1				pmid	22122667;	;formula	C40H46O13
chebi:135511				rebeccamycin		CO[C@@H]1[C@@H](CO)O[C@H]([C@H](O)[C@H]1O)n1c2c(Cl)cccc2c2c3C(=O)NC(=O)c3c3c4cccc(Cl)c4[nH]c3c12	rebeccamycin	570.37800	InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t13-,22-,23-,24-,27-/m1/s1	1,11-dichloro-12-(4-O-methyl-beta-D-glucopyranosyl)-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione	C27H21Cl2N3O7	QEHOIJJIZXRMAN-QZQSLCQPSA-N				beilstein	4732638;	;cas	93908-02-2;	;formula	C27H21Cl2N3O7
chebi:113816				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		592.729	C36H40N4O4	InChI=1S/C36H40N4O4/c1-25-21-40(26(2)24-41)35(42)20-31-19-32(38-36(43)30-15-17-37-18-16-30)13-14-33(31)44-34(25)23-39(3)22-27-9-11-29(12-10-27)28-7-5-4-6-8-28/h4-19,25-26,34,41H,20-24H2,1-3H3,(H,38,43)/t25-,26+,34+/m1/s1	IQSVNIDGIMJPQN-BCIXQDHQSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO				lincs	LSM-25248;	;formula	C36H40N4O4
chebi:108578				N-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-fluorobenzamide		414.378	InChI=1S/C22H17F3N2O3/c1-29-20-8-6-14(12-26-27-22(28)17-4-2-3-5-18(17)24)10-15(20)13-30-21-9-7-16(23)11-19(21)25/h2-12H,13H2,1H3,(H,27,28)	COC1=C(C=C(C=C1)C=NNC(=O)C2=CC=CC=C2F)COC3=C(C=C(C=C3)F)F	QEDMPKZKIAYWOT-UHFFFAOYSA-N	C22H17F3N2O3				lincs	LSM-19952;	;formula	C22H17F3N2O3
chebi:71674				D-galactosamine 6-phosphate(1-)		D-galactosamine 6-phosphate	258.14310	[NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O	InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1	2-azaniumyl-2-deoxy-6-O-phosphonato-D-galactopyranose	XHMJOUIAFHJHBW-GASJEMHNSA-M	C6H13NO8P				metacyc	D-GALACTOSAMINE-6-PHOSPHATE;	;formula	C6H13NO8P
chebi:50680				methotrexate(1-)		CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C([O-])=O	(2S)-4-carboxy-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)butanoate	InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-1/t13-/m0/s1	C20H21N8O5	FBOZXECLQNJBKD-ZDUSSCGKSA-M	453.43166		chebi:35695		beilstein	5197927;	;formula	C20H21N8O5
chebi:73133				(6aR,11aR)-pterocarpan		InChI=1S/C15H12O2/c1-4-8-14-10(5-1)12-9-16-13-7-3-2-6-11(13)15(12)17-14/h1-8,12,15H,9H2/t12-,15-/m0/s1	C15H12O2	LZEPVVDVBJUKSG-WFASDCNBSA-N	224.25460	[H][C@@]12COc3ccccc3[C@]1([H])Oc1ccccc21	(6aR,11aR)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene		chebi:73035		formula	C15H12O2
chebi:121269				4-hydroxy-2-oxo-1-pentyl-N-(2-pyridinylmethyl)-3-quinolinecarboxamide		CCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CC=CC=N3)O	InChI=1S/C21H23N3O3/c1-2-3-8-13-24-17-11-5-4-10-16(17)19(25)18(21(24)27)20(26)23-14-15-9-6-7-12-22-15/h4-7,9-12,25H,2-3,8,13-14H2,1H3,(H,23,26)	365.426	C21H23N3O3	LERMIPDQTUVJBE-UHFFFAOYSA-N				lincs	LSM-32712;	;formula	C21H23N3O3
chebi:89345				PG(18:3(9Z,12Z,15Z)/18:1(9Z))		1-a-Linolenoyl-2-oleoyl-sn-glycero-3-phosphoglycerol	771.014	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	1-alpha-Linolenoyl-2-oleoyl-sn-glycero-3-phosphoglycerol	JOAKZDPNBIREMY-ZKYOWWIASA-N	C42H75O10P	GPG(36:4)	GPG(18:3w3/18:1w9)	PG(18:3/18:1)	Phosphatidylglycerol(18:3w3/18:1w9)	1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-glycerol)	Phosphatidylglycerol(18:3/18:1)	GPG(18:3n3/18:1n9)	PG(18:3w3/18:1w9)	PG(18:3n3/18:1n9)	PG(36:4)	Phosphatidylglycerol(36:4)	InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,39-40,43-44H,3-4,6,8-10,12,14-16,21-38H2,1-2H3,(H,47,48)/b7-5-,13-11-,19-17-,20-18-/t39-,40+/m0/s1	Phosphatidylglycerol(18:3n3/18:1n9)	GPG(18:3/18:1)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid		chebi:17517		hmdb	HMDB10679;	;pmid	20671299;	;formula	C42H75O10P
chebi:112452				1-[(4-fluorophenyl)methylideneamino]-3-(3-pyridinyl)thiourea		InChI=1S/C13H11FN4S/c14-11-5-3-10(4-6-11)8-16-18-13(19)17-12-2-1-7-15-9-12/h1-9H,(H2,17,18,19)	C1=CC(=CN=C1)NC(=S)NN=CC2=CC=C(C=C2)F	HQOQIUZLQCWHRZ-UHFFFAOYSA-N	274.318	C13H11FN4S				lincs	LSM-23864;	;formula	C13H11FN4S
chebi:102983				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-1,3-benzodioxole-5-carboxamide		C21H26N2O6	402.442	C1CCN(CC1)C(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	InChI=1S/C21H26N2O6/c24-12-19-16(22-21(26)14-4-7-17-18(10-14)28-13-27-17)6-5-15(29-19)11-20(25)23-8-2-1-3-9-23/h4-7,10,15-16,19,24H,1-3,8-9,11-13H2,(H,22,26)/t15-,16-,19+/m1/s1	ZKMZGYJTUFHVCC-MDZRGWNJSA-N				lincs	LSM-14329;	;formula	C21H26N2O6
chebi:91954				3-cyclopentylpropanoic acid [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester		UOACKFBJUYNSLK-OCTSOESTSA-N	InChI=1S/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21?,22?,23?,24-,26-/m0/s1	396.563	C[C@]12CCC3C(C1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=C3C=CC(=C5)O	C26H36O3				lincs	LSM-1899;	;formula	C26H36O3
chebi:60748				1-O-(alpha-D-galactopyranosyl)-N-icosa-11,14-dienoylphytosphingosine		770.13110	alpha-GalCer (C20:2)	C44H83NO9	(11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\\C=C/C\\C=C/CCCCC	InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(48)45-36(35-53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36-38,40-44,46-47,49-52H,3-10,12,14-16,19-35H2,1-2H3,(H,45,48)/b13-11-,18-17-/t36-,37+,38+,40-,41-,42-,43+,44-/m0/s1	WSXMIFGRYXQZQZ-ULOPOQRHSA-N	Galalpha-Cer(t18:0/20:2)		chebi:59389		patent	US52316;	;pmid	20529677	21376639	19481452	21666690	20100930;	;formula	C44H83NO9;	;reaxys	11628406
chebi:66789				Pulchellalactum		(5Z)-4-methyl-5-(2-methylpropylidene)pyrrol-2-one	NZFGXTZLJPSCGW-YWEYNIOJSA-N	CC(C)\\C=C1NC(=O)C=C/1C	C9H13NO	151.20560	InChI=1S/C9H13NO/c1-6(2)4-8-7(3)5-9(11)10-8/h4-6H,1-3H3,(H,10,11)/b8-4-		chebi:23763		pmid	9666182;	;formula	C9H13NO
chebi:18007		chebi:11735	chebi:19939	chebi:19940	chebi:1436		3-[hydroxy(oxido)phosphoranyl]pyruvic acid		C3H5O5P	(hydroxyphosphinyl)pyruvic acid	3-[hydroxy(oxido)phosphoranyl]-2-oxopropanoic acid	(Hydroxyphosphinyl)pyruvate	152.04256	VHAFWRWGHGSZDL-UHFFFAOYSA-N	(2-carboxy-2-oxoethyl)hydroxyphosphine oxide	3-[hydroxy(oxido)phosphino]-2-oxopropanoic acid	3-[hydroxy(oxido)-lambda(5)-phosphanyl]-2-oxopropanoic acid	InChI=1S/C3H5O5P/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)(H,7,8)	[H]P(O)(=O)CC(=O)C(O)=O	3-(Hydrohydroxyphosphoryl)pyruvate	OHPPA				beilstein	4965716;	;cas	144705-32-8;	;kegg	C06368;	;formula	C3H5O5P
chebi:52477				thioacetate ester		CC(=O)S[*]	C2H3OSR	thioacetate esters	75.11000		chebi:51277		formula	C2H3OSR
chebi:118981				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]-1-phenylmethanesulfonamide		RRAIEYROWAKKHB-WSTZPKSXSA-N	C20H30N4O4S	422.543	InChI=1S/C20H30N4O4S/c1-15(2)19-12-24(23-21-19)11-10-17-8-9-18(20(13-25)28-17)22-29(26,27)14-16-6-4-3-5-7-16/h3-7,12,15,17-18,20,22,25H,8-11,13-14H2,1-2H3/t17-,18+,20-/m1/s1	CC(C)C1=CN(N=N1)CC[C@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)CC3=CC=CC=C3				lincs	LSM-30430;	;formula	C20H30N4O4S
chebi:71997				rifamycin-undecaketide carboxylic acid		C35H47NO10	InChI=1S/C35H47NO10/c1-15(10-9-11-16(2)35(45)46)28(38)20(6)32(42)22(8)33(43)21(7)29(39)17(3)12-18(4)30(40)27-26-23(13-19(5)31(27)41)34(44)24(36)14-25(26)37/h9-15,17,20-22,28-29,32-33,38-39,41-43H,36H2,1-8H3,(H,45,46)/b10-9+,16-11+,18-12+/t15-,17?,20+,21+,22+,28-,29-,32+,33+/m0/s1	NXTXEEVRCXWODD-KTFCZHAFSA-N	(2E,4E,6S,7S,8R,9R,10R,11R,12R,13S,15E)-17-(6-amino-2,4-dihydroxy-3-methyl-5,8-dioxo-3,4,5,8-tetrahydronaphthalen-1-yl)-7,9,11,13-tetrahydroxy-2,6,8,10,12,14,16-heptamethyl-17-oxoheptadeca-2,4,15-trienoic acid	C[C@@H](\\C=C\\C=C(/C)C(O)=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C(C)\\C=C(/C)C(=O)c1c(O)c(C)cc2C(=O)C(N)=CC(=O)c12	641.74840		chebi:35868	chebi:132157		pmid	10627035	10430893;	;formula	C35H47NO10
chebi:105023				LSM-16386		CC12COC3(C1(CCC2C3)CP(=O)(C4=CC=CC=C4)C5=CC=CC=C5)P(=O)(C6=CC=CC=C6)C7=CC=CC=C7	InChI=1S/C34H34O3P2/c1-32-25-37-34(39(36,30-18-10-4-11-19-30)31-20-12-5-13-21-31)24-27(32)22-23-33(32,34)26-38(35,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h2-21,27H,22-26H2,1H3	552.581	C34H34O3P2	UIBHSDQMFKDEOB-UHFFFAOYSA-N				lincs	LSM-16386;	;formula	C34H34O3P2
chebi:38330				oxazolidine		oxazolidine	C3H7NO				formula	C3H7NO
chebi:92464				3-amino-5-(3-thiophenyl)-2-thiophenecarboxamide		InChI=1S/C9H8N2OS2/c10-6-3-7(5-1-2-13-4-5)14-8(6)9(11)12/h1-4H,10H2,(H2,11,12)	C1=CSC=C1C2=CC(=C(S2)C(=O)N)N	224.305	BMUACLADCKCNKZ-UHFFFAOYSA-N	C9H8N2OS2				lincs	LSM-2579;	;formula	C9H8N2OS2
chebi:90342				2,3-di-O-dodecanoyl-1-O-beta-D-galactopyranosyl-sn-glycerol		1-beta-D-galactosyl-2,3-didodecanoyl-sn-glycerol	InChI=1S/C33H62O10/c1-3-5-7-9-11-13-15-17-19-21-28(35)40-24-26(25-41-33-32(39)31(38)30(37)27(23-34)43-33)42-29(36)22-20-18-16-14-12-10-8-6-4-2/h26-27,30-34,37-39H,3-25H2,1-2H3/t26-,27+,30-,31-,32+,33+/m0/s1	O(C[C@@H](OC(CCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCC)[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO	C33H62O10	618.841	BIOJTMVLNXQLNJ-RAJLFYKPSA-N		chebi:61799		pmid	17401110;	;formula	C33H62O10
chebi:62019				[8)-alpha-Neu5Pr-(2->]5		[alpha-NeuNPr-(2->8)]5	3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid	(NeuPr)-5	InChI=1S/C60H97N5O41/c1-6-31(77)61-36-21(71)11-56(97,51(87)88)102-47(36)42(83)27(17-67)98-58(53(91)92)13-23(73)38(63-33(79)8-3)49(104-58)44(85)29(19-69)100-60(55(95)96)15-25(75)40(65-35(81)10-5)50(106-60)45(86)30(20-70)101-59(54(93)94)14-24(74)39(64-34(80)9-4)48(105-59)43(84)28(18-68)99-57(52(89)90)12-22(72)37(62-32(78)7-2)46(103-57)41(82)26(76)16-66/h21-30,36-50,66-76,82-86,97H,6-20H2,1-5H3,(H,61,77)(H,62,78)(H,63,79)(H,64,80)(H,65,81)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/t21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,56+,57+,58+,59+,60+/m0/s1	[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CC)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O	C60H97N5O41	ANGMGCAYESOJOY-NUFSHTTDSA-N	1544.42110	alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr		chebi:62297		pmid	9166422;	;formula	C60H97N5O41
chebi:3569				Chaksine		CGGAHJGHSHWGLE-WJQMWINMSA-N	450.576	InChI=1S/C22H38N6O4/c1-13-5-3-7-15(17-9-25-21(23)27-17)20(30)32-12-14(2)6-4-8-16(19(29)31-11-13)18-10-26-22(24)28-18/h13-18H,3-12H2,1-2H3,(H3,23,25,27)(H3,24,26,28)/t13-,14-,15-,16-,17+,18+/m1/s1	C22H38N6O4	C[C@@H]1CCC[C@H](C2CNC(N)=N2)C(=O)OC[C@H](C)CCC[C@H](C2CNC(N)=N2)C(=O)OC1	Chaksine		chebi:25106		cas	486-53-3;	;kegg	C09940;	;knapsack	C00001969;	;formula	C22H38N6O4
chebi:51440				L-isoascorbic acid		CIWBSHSKHKDKBQ-VHUNDSFISA-N	[H][C@]1(OC(=O)C(O)=C1O)[C@@H](O)CO	L-araboascorbic acid	176.12412	L-erythro-hex-2-enono-1,4-lactone	(5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one	C6H8O6	L-Isoascorbinsaeure	InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m0/s1		chebi:22652		beilstein	84274;	;formula	C6H8O6
chebi:67593				stigmastane-3beta,5alpha,6beta-triol		sitostanetriol	InChI=1S/C29H52O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-26,30-32H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1	VGSSUFQMXBFFTM-METNKUIYSA-N	448.72140	(3beta,5alpha,6beta)-stigmastane-3,5,6-triol	C29H52O3	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	5alpha,6beta-dihydroxysitosterol		chebi:36836		cas	20835-91-0;	;pmid	21428418;	;formula	C29H52O3;	;reaxys	3216172
chebi:118373				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[[1-oxo-3-(1-piperidinyl)propyl]amino]ethyl]-3-oxanyl]-4-oxanecarboxamide		InChI=1S/C22H39N3O5/c26-16-20-19(24-22(28)17-8-14-29-15-9-17)5-4-18(30-20)6-10-23-21(27)7-13-25-11-2-1-3-12-25/h17-20,26H,1-16H2,(H,23,27)(H,24,28)/t18-,19-,20-/m0/s1	C22H39N3O5	RBLWVJQIFCDULU-UFYCRDLUSA-N	C1CCN(CC1)CCC(=O)NCC[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3CCOCC3	425.563				lincs	LSM-29822;	;formula	C22H39N3O5
chebi:89933				2,4-Dimethyladipic acid		C8H14O4	InChI=1S/C8H14O4/c1-5(4-7(9)10)3-6(2)8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)	2,4-dimethylhexanedioic acid	CC(CC(C)C(=O)O)CC(=O)O	174.195	OEEUPULXQBRPEO-UHFFFAOYSA-N		chebi:35819		hmdb	HMDB59727;	;pmid	2338430;	;formula	C8H14O4
chebi:101315				2-[(1S,3R,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		GAKFIKLLFOVZGV-SNXCTZGFSA-N	497.560	InChI=1S/C27H32FN3O5/c28-21-8-4-5-9-22(21)31-27(34)30-17-10-11-23-19(12-17)20-13-18(35-24(15-32)26(20)36-23)14-25(33)29-16-6-2-1-3-7-16/h4-5,8-12,16,18,20,24,26,32H,1-3,6-7,13-15H2,(H,29,33)(H2,30,31,34)/t18-,20+,24+,26-/m1/s1	C27H32FN3O5	C1CCC(CC1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F				lincs	LSM-12681;	;formula	C27H32FN3O5
chebi:71373				N-icosanoyl-15-methylhexadecasphing-4-enine		CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	C37H73NO3	579.98040	YZGXLGWMBKIXSM-RMDSOLTBSA-N	N-eicosanoyl-15-methylhexadecasphing-4-enine	N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]icosanamide	InChI=1S/C37H73NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-37(41)38-35(33-39)36(40)31-28-25-22-19-17-18-21-24-27-30-34(2)3/h28,31,34-36,39-40H,4-27,29-30,32-33H2,1-3H3,(H,38,41)/b31-28+/t35-,36+/m0/s1		chebi:70846		formula	C37H73NO3
chebi:116212				4-[[2-[4-(2-chlorophenyl)-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-1-oxoethyl]amino]-1-piperidinecarboxylic acid ethyl ester		C24H28ClN3O4	CCOC(=O)N1CCC(CC1)NC(=O)CN2C3=C(CCC3)C(=CC2=O)C4=CC=CC=C4Cl	InChI=1S/C24H28ClN3O4/c1-2-32-24(31)27-12-10-16(11-13-27)26-22(29)15-28-21-9-5-7-18(21)19(14-23(28)30)17-6-3-4-8-20(17)25/h3-4,6,8,14,16H,2,5,7,9-13,15H2,1H3,(H,26,29)	STMMMTLOMTZTRZ-UHFFFAOYSA-N	457.951				lincs	LSM-27668;	;formula	C24H28ClN3O4
chebi:59831				enyne		enynes		chebi:73474		formula	
chebi:207496				furfuryl alcohol		2-Furancarbinol	Furfural alcohol	(2-furyl)methanol	Furfuranol	2-Furanmethanol	Furan-2-yl-methanol	InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2	XPFVYQJUAUNWIW-UHFFFAOYSA-N	5-Hydroxymethylfuran	2-Hydroxymethylfuran	2-Furylcarbinol	C5H6O2	2-Furfuryl alcohol	2-Furanylmethanol	OCc1ccco1	2-hydroxymethylfurane	alpha-furylcarbinol	98.09990	Furylcarbinol	2-Furylmethanol	furan-2-ylmethanol	2-Furane-methanol		chebi:15734		wikipedia	Furfuryl_alcohol;	;cas	98-00-0;	;kegg	C20441;	;hmdb	HMDB13742;	;formula	C5H6O2;	;beilstein	106291;	;reaxys	106291;	;metacyc	CPD-14102;	;pmid	2917974	22648683	22785445	24215289	15081000	23466497
chebi:102510				1-(3-fluorophenyl)-3-[(4R,7S,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		ZQFWKBSGTDYKBN-HOOSLVGPSA-N	C27H35FN4O6	InChI=1S/C27H35FN4O6/c1-17-13-32(25(33)16-36-4)18(2)15-38-23-10-9-21(12-22(23)26(34)31(3)14-24(17)37-5)30-27(35)29-20-8-6-7-19(28)11-20/h6-12,17-18,24H,13-16H2,1-5H3,(H2,29,30,35)/t17-,18+,24+/m0/s1	530.589	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)COC		chebi:24995		lincs	LSM-13859;	;formula	C27H35FN4O6
chebi:118596				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[3-(4-morpholinyl)propylamino]-2-oxoethyl]-3-oxanyl]cyclopropanecarboxamide		WWDDUWFGCORCPA-IKGGRYGDSA-N	383.483	C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCCCN2CCOCC2)CO)NC(=O)C3CC3	InChI=1S/C19H33N3O5/c23-13-17-16(21-19(25)14-2-3-14)5-4-15(27-17)12-18(24)20-6-1-7-22-8-10-26-11-9-22/h14-17,23H,1-13H2,(H,20,24)(H,21,25)/t15-,16+,17+/m1/s1	C19H33N3O5				lincs	LSM-30045;	;formula	C19H33N3O5
chebi:53410				poly(isobornyl acrylate) macromolecule		poly(isobornyl acrylate)	poly(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acrylate)	poly(isobornylacrylate)	poly(1-{[(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)oxy]carbonyl}ethylene)	polyisobornyl acrylate	(C13H20O2)n	PIBA	polyisobornylacrylate				formula	(C13H20O2)n
chebi:123086				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		599.556	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	DCKQIPUZKHPVQM-HYRFHYEVSA-N	C30H28F3N3O7	InChI=1S/C30H28F3N3O7/c31-30(32,33)17-2-4-18(5-3-17)35-29(39)36-19-6-8-23-21(10-19)22-11-20(42-26(14-37)28(22)43-23)12-27(38)34-13-16-1-7-24-25(9-16)41-15-40-24/h1-10,20,22,26,28,37H,11-15H2,(H,34,38)(H2,35,36,39)/t20-,22+,26-,28-/m0/s1				lincs	LSM-34529;	;formula	C30H28F3N3O7
chebi:10016				vobtusine		718.88046	InChI=1S/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3/t25-,31+,35+,36+,37+,38+,39-,40+,41+,42-,43-/m1/s1	[H][C@@]12C[C@]3(CN4CC[C@@]56C(Nc7ccccc57)=C(C[C@@]5(CCO[C@@]35[H])[C@]46[H])C(=O)OC)CN3c4c(OC)cccc4[C@@]4(CCN5CC[C@]6([H])OCC[C@]6(C1)[C@@]45[H])[C@]23O	vobtusine	IIMPGJMHQMBXKL-OPDPKHDKSA-N	C43H50N4O6		chebi:38481	chebi:25248	chebi:73080		beilstein	77486	4641215;	;cas	19772-79-3;	;kegg	C09254;	;knapsack	C00001787;	;formula	C43H50N4O6
chebi:100397				1-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea		PIYRLUCWZXVSBU-GSHUGGBRSA-N	C23H31ClFN3O5S	516.028	InChI=1S/C23H31ClFN3O5S/c1-16(13-28(17(2)15-29)23(30)26-21-8-6-5-7-20(21)25)22(33-4)14-27(3)34(31,32)19-11-9-18(24)10-12-19/h5-12,16-17,22,29H,13-15H2,1-4H3,(H,26,30)/t16-,17+,22+/m0/s1	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC		chebi:35358		lincs	LSM-11772;	;formula	C23H31ClFN3O5S
chebi:18171		chebi:12254	chebi:2281	chebi:20782		8-O-methylsterigmatocystin		JKUJKKGMOZDDJV-ZRNGKTOUSA-N	338.31086	InChI=1S/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3/t9-,19+/m0/s1	C19H14O6	[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(OC)c1c2=O	(3aR,12cS)-6,8-dimethoxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one	8-O-methylsterigmatocystin	O-Methylsterigmatocystin	O-Methyl sterigmatocystin				cas	17878-69-2;	;kegg	C03686;	;knapsack	C00023634;	;formula	C19H14O6;	;lipid_maps_instance	LMPK10000003
chebi:53366				poly(naphthalene-1,4-diyl) macromolecule		126.15460	polynaphthalene-1,4-diyl	C10H6	poly(naphthalene-1,4-diyl)				formula	C10H6
chebi:30791				tetrachloridobis(pyridine)molybdenum		[MoCl4(py)2]	C10H10Cl4MoN2	tetrachloridobis(pyridine)molybdenum	395.95068	InChI=1S/2C5H5N.4ClH.Mo/c2*1-2-4-6-5-3-1;;;;;/h2*1-5H;4*1H;/q;;;;;;+4/p-4	tetrachloridobis(pyridine)molybdenum(IV)	IXMZHCWKRBEVLI-UHFFFAOYSA-J	[MoCl4Py2]	Cl[Mo](Cl)(Cl)(Cl)([N]1=CC=CC=C1)[N]1=CC=CC=C1				gmelin	1047141;	;formula	C10H10Cl4MoN2;	;molbase	571
chebi:6947				Miraxanthin-III		C17H18N2O5	Miraxanthin-III	InChI=1S/C17H18N2O5/c20-13-3-1-11(2-4-13)5-7-18-8-6-12-9-14(16(21)22)19-15(10-12)17(23)24/h1-4,6,8-9,15,19-20H,5,7,10H2,(H,21,22)(H,23,24)/b12-6-,18-8-	LWXJBFFPVPUUSL-JEUDWDASSA-N	OC(=O)C1CC(\\C=C(N1)C(O)=O)=C/C=N\\CCc1ccc(O)cc1	330.336		chebi:83925		cas	5589-85-5;	;kegg	C08556;	;knapsack	C00001597;	;formula	C17H18N2O5
chebi:65092				1-monolysocardiolipin(2-)		1-MLCL	OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)OC([*])=O		chebi:62643		pmid	19416660
chebi:47193				1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-yl)urea		[H]N(C(=O)N([H])c1c([H])c(Cl)c(OC([H])([H])[H])c([H])c1OC([H])([H])[H])c1nc([H])c(nc1[H])C#N	InChI=1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)	1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-yl)urea	URQYPXQXSVUVRG-UHFFFAOYSA-N	1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA	333.72968	C14H12ClN5O3		chebi:18379		pdbechem	A42;	;formula	C14H12ClN5O3
chebi:98876				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,5-dimethyl-4-isoxazolesulfonamide		LINNEEFEDHMFDS-JZKQVHKSSA-N	C22H32N4O6S	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C22H32N4O6S/c1-13-10-23-14(2)12-31-19-8-7-17(9-18(19)22(27)26(5)11-20(13)30-6)25-33(28,29)21-15(3)24-32-16(21)4/h7-9,13-14,20,23,25H,10-12H2,1-6H3/t13-,14-,20+/m1/s1	480.580		chebi:24995		lincs	LSM-10255;	;formula	C22H32N4O6S
chebi:51731				4-phenylbut-3-yn-2-one		C10H8O	1-Phenyl-1-butyn-3-one	InChI=1S/C10H8O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,1H3	CC(=O)C#Cc1ccccc1	4-phenylbut-3-yn-2-one	144.16992	UPEUQDJSUFHFQP-UHFFFAOYSA-N		chebi:51723		beilstein	878583;	;cas	1817-57-8;	;formula	C10H8O
chebi:103571				1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		C28H48N4O5	InChI=1S/C28H48N4O5/c1-19(2)29-28(35)31(8)17-26-20(3)16-32(21(4)18-33)27(34)24-15-23(30(6)7)12-13-25(24)37-22(5)11-9-10-14-36-26/h12-13,15,19-22,26,33H,9-11,14,16-18H2,1-8H3,(H,29,35)/t20-,21-,22+,26+/m0/s1	520.706	KNZOATPLJIEOET-BTKWVRSESA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14915;	;formula	C28H48N4O5
chebi:61047				N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine		2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)-[6-O-sulfo-beta-D-glucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranose	beta-D-GalNAc-(1->6)-[6-O-HO3S-beta-D-Glc-(1->3)]-beta-D-GalNAc	beta-D-GalpNAc-(1->6)-[6-HO-O3S-beta-D-Glcp-(1->3)]-beta-D-GalpNAc	InChI=1S/C22H38N2O19S/c1-6(26)23-11-16(31)13(28)8(3-25)41-21(11)38-4-9-15(30)19(12(20(34)40-9)24-7(2)27)43-22-18(33)17(32)14(29)10(42-22)5-39-44(35,36)37/h8-22,25,28-34H,3-5H2,1-2H3,(H,23,26)(H,24,27)(H,35,36,37)/t8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19-,20-,21-,22+/m1/s1	666.60400	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O	C22H38N2O19S	2-acetamido-2-deoxy-beta-D-galactosyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactose	NTKWKEUJYJLARJ-VNYNYHFESA-N		chebi:37909		formula	C22H38N2O19S
chebi:122553				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C27H39N3O6/c1-17-14-30(26(32)20-9-11-35-12-10-20)18(2)16-36-23-8-7-21(28-25(31)19-5-6-19)13-22(23)27(33)29(3)15-24(17)34-4/h7-8,13,17-20,24H,5-6,9-12,14-16H2,1-4H3,(H,28,31)/t17-,18-,24-/m1/s1	C27H39N3O6	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCOCC4	GAPZQUHMQDIXFX-QZTZHPFYSA-N	501.616		chebi:24995		lincs	LSM-33996;	;formula	C27H39N3O6
chebi:112978				N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide		InChI=1S/C13H12FNOS/c14-11-5-3-10(4-6-11)9-15-13(16)8-12-2-1-7-17-12/h1-7H,8-9H2,(H,15,16)	C1=CSC(=C1)CC(=O)NCC2=CC=C(C=C2)F	249.305	C13H12FNOS	MDMWKXBMIDPICX-UHFFFAOYSA-N				lincs	LSM-24388;	;formula	C13H12FNOS
chebi:2543				albafuran A		4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol	378.46080	C24H26O4	KGOOVUKZICPAIZ-FRKPEAEDSA-N	InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(12-19(26)13-22(20)27)24-11-17-8-9-18(25)14-23(17)28-24/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+	CC(C)=CCC\\C(C)=C\\Cc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1				kegg	C08732;	;hmdb	HMDB30071;	;formula	C24H26O4;	;cas	84323-14-8;	;reaxys	5131474;	;knapsack	C00002391;	;pmid	18985504	19846295
chebi:120599				LSM-32042		385.482	ORABNGFYUVZAJZ-UHFFFAOYSA-N	InChI=1S/C20H23N3O3S/c1-3-22(4-2)11-12-23-17(14-8-5-6-10-21-14)16(19(25)20(23)26)18(24)15-9-7-13-27-15/h5-10,13,16-17H,3-4,11-12H2,1-2H3	C20H23N3O3S	CCN(CC)CCN1C(C(C(=O)C1=O)C(=O)C2=CC=CS2)C3=CC=CC=N3		chebi:76224		lincs	LSM-32042;	;formula	C20H23N3O3S
chebi:90284				pirazofurin		(1S)-1,4-anhydro-1-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-yl)-D-ribitol	pirazofurine	compound 47599	pyrazofurin	pyrazomycin	PF	pirazofurin	3-beta-D-ribofuranosyl-4-hydroxypyrazole-5-carboxamide	beta-pyrazomycin	Antibiotic A 23813	pirazofurinum	4-hydroxy-3-(beta-D-ribofuranosyl)-1H-pyrazole-5-carboxamide	pirazofurina	C9H13N3O6	4-hydroxy-3-beta-D-ribofuranosylpyrazole-5-carboxamide	PZF	47599	3-(beta-D-ribofuranosyl)-4-hydroxypyrazole-5-carboxamide	XESARGFCSKSFID-FLLFQEBCSA-N	O1[C@@H](C=2C(=C(NN2)C(N)=O)O)[C@H](O)[C@H](O)[C@H]1CO	InChI=1S/C9H13N3O6/c10-9(17)4-6(15)3(11-12-4)8-7(16)5(14)2(1-13)18-8/h2,5,7-8,13-16H,1H2,(H2,10,17)(H,11,12)/t2-,5-,7-,8+/m1/s1	4-hydroxy-3-beta-D-ribofuranosyl-1H-pyrazole-5-carboxamide	259.216				cas	30868-30-5;	;kegg	D05658;	;reaxys	827736;	;formula	C9H13N3O6;	;pmid	26513594
chebi:29419				dichlorine(.1+)		dichlorine(.1+)	InChI=1S/Cl2/c1-2/q+1	IPYDCMMBWLZPDH-UHFFFAOYSA-N	Cl[Cl+]	70.90540	Cl2(.+)	[Cl2](.+)	Cl2		chebi:33435		gmelin	790;	;formula	Cl2
chebi:83091				(R)-lipoyl-AMP(1-)		C18H25N5O8PS2	534.52400	InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/p-1/t10-,11-,14-,15-,18-/m1/s1	QWEGOCJRZOKSOE-ADUAKINBSA-M	5'-O-[({5-[(3R)-1,2-dithiolan-3-yl]pentanoyl}oxy)phosphinato]adenosine	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O	(R)-lipoyl-AMP		chebi:58923		metacyc	LIPOYL-AMP;	;formula	C18H25N5O8PS2
chebi:91955				5-hydroxy-2,8-dimethyl-6,7,8,9-tetrahydropyrano[3,2-h][1]benzoxepin-4-one		C15H16O4	CC1CCC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC1	InChI=1S/C15H16O4/c1-8-3-4-10-12(18-7-8)6-13-14(15(10)17)11(16)5-9(2)19-13/h5-6,8,17H,3-4,7H2,1-2H3	XSGWRNKNCNDJLK-UHFFFAOYSA-N	260.286				lincs	LSM-1900;	;formula	C15H16O4
chebi:72008				alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc		N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc	1697.55160	C65H108N4O47	Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	NTLUHLLEFBQGEC-PJAFKPHGSA-N	InChI=1S/C65H108N4O47/c1-15-33(82)40(89)43(92)59(101-15)112-52-31(68-19(5)78)56(97)103-26(12-74)49(52)110-62-47(96)55(38(87)24(10-72)104-62)115-58-32(69-20(6)79)53(113-60-44(93)41(90)34(83)16(2)102-60)50(27(13-75)107-58)111-63-46(95)54(37(86)23(9-71)105-63)114-57-30(67-18(4)77)39(88)48(25(11-73)106-57)109-61-45(94)42(91)36(85)28(108-61)14-100-65(64(98)99)7-21(80)29(66-17(3)76)51(116-65)35(84)22(81)8-70/h15-16,21-63,70-75,80-97H,7-14H2,1-6H3,(H,66,76)(H,67,77)(H,68,78)(H,69,79)(H,98,99)/t15-,16-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,45+,46+,47+,48+,49+,50+,51+,52+,53+,54-,55-,56+,57-,58-,59-,60-,61-,62-,63-,65+/m0/s1				pmid	19443021;	;formula	C65H108N4O47
chebi:110142				N-[[(2S,3S)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-thiophenesulfonamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CS4)[C@H](C)CO	545.717	VAEQCBKICRQYMW-DCLXLUIPSA-N	C27H35N3O5S2	InChI=1S/C27H35N3O5S2/c1-19-16-30(20(2)18-31)27(32)23-14-22(11-6-10-21-8-4-5-9-21)15-28-26(23)35-24(19)17-29(3)37(33,34)25-12-7-13-36-25/h7,12-15,19-21,24,31H,4-5,8-10,16-18H2,1-3H3/t19-,20+,24+/m0/s1		chebi:35618		lincs	LSM-21569;	;formula	C27H35N3O5S2
chebi:1737				4,21-Dehydrocorynantheine aldehyde		COC(=O)C(=C/O)\\[C@H]1C[C@H]2c3[nH]c4ccccc4c3CC[N+]2=C[C@@H]1C=C	InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-13,16,19,22H,1,8-10H2,2H3/p+1/t13-,16-,19-/m0/s1	351.420	4,21-Dehydrocorynantheine aldehyde	ALAYFJAHDKALQW-AXHNFQJDSA-O	C21H23N2O3				cas	85925-15-1;	;kegg	C11679;	;formula	C21H23N2O3
chebi:31909				Nifekalant hydrochloride		C19H27N5O5.HCl	Nifekalant hydrochloride	MS 551	Shinbit (TN)				cas	130656-51-8;	;kegg	D01856;	;formula	C19H27N5O5.HCl
chebi:59297				benzylpenicilloyl polylysine		C28H46N6O8S	benzylpenicilloyl-polylysine	Penicilloyl-polylysine	benzylpenicilloyl G polylysine	penicilloyl polylysine	626.76500	InChI=1S/C22H32N4O6S.C6H14N2O2/c1-22(2)17(21(31)32)26-19(33-22)16(25-15(27)12-13-8-4-3-5-9-13)18(28)24-11-7-6-10-14(23)20(29)30;7-4-2-1-3-5(8)6(9)10/h3-5,8-9,14,16-17,19,26H,6-7,10-12,23H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)(H,31,32);5H,1-4,7-8H2,(H,9,10)/t14-,16?,17+,19-;5-/m11/s1	IMPVZRLKKKXMKQ-SGDOCVTFSA-N		chebi:15841	chebi:22475	chebi:48875		cas	53608-77-8;	;drugbank	DB00895;	;kegg	D03095;	;formula	C28H46N6O8S;	;patent	GB1226773	US3979508
chebi:60304				(E)-testosterone-3-CMO-Hist		InChI=1S/C26H38N4O3/c1-25-10-7-18(30-33-15-24(32)28-12-9-19-14-27-16-29-19)13-17(25)3-4-20-21-5-6-23(31)26(21,2)11-8-22(20)25/h13-14,16,20-23,31H,3-12,15H2,1-2H3,(H,27,29)(H,28,32)/b30-18+/t20-,21-,22-,23-,25-,26-/m0/s1	anti-testosterone-3-CMO-Hist	2-({[(3E)-17beta-hydroxyandrost-4-en-3-ylidene]amino}oxy)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide	454.60490	JCZWRYDTPWMMKC-IMTWWEEOSA-N	[H][C@@]12CCC3=C\\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N\\OCC(=O)NCCc1c[nH]cn1	C26H38N4O3		chebi:60303		pmid	10400384;	;formula	C26H38N4O3
chebi:82445				Dibromoacetonitrile		C2HBr2N	198.84400	NDSBDLSWTGLNQA-UHFFFAOYSA-N	BrC(Br)C#N	InChI=1S/C2HBr2N/c3-2(4)1-5/h2H		chebi:80291		cas	3252-43-5;	;kegg	C19396;	;formula	C2HBr2N
chebi:101281				(3S,6aS,8S,10aS)-N-(3,5-dichlorophenyl)-3-hydroxy-8-[2-(4-morpholinyl)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)NC3=CC(=CC(=C3)Cl)Cl)O)O[C@@H]1CC(=O)N4CCOCC4	C22H29Cl2N3O6	IDLNHXHJUITYBI-LWYYNNOASA-N	InChI=1S/C22H29Cl2N3O6/c23-14-7-15(24)9-16(8-14)25-22(30)27-11-17(28)12-32-13-20-19(27)2-1-18(33-20)10-21(29)26-3-5-31-6-4-26/h7-9,17-20,28H,1-6,10-13H2,(H,25,30)/t17-,18-,19-,20+/m0/s1	502.389				lincs	LSM-12647;	;formula	C22H29Cl2N3O6
chebi:96488				1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		YYALKDZNPSDWDC-SPEDKVCISA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC)N=N2)[C@@H](C)CO	488.581	InChI=1S/C24H36N6O5/c1-17-12-30(18(2)15-31)23(32)9-6-10-29-13-20(26-27-29)16-35-22(17)14-28(3)24(33)25-19-7-5-8-21(11-19)34-4/h5,7-8,11,13,17-18,22,31H,6,9-10,12,14-16H2,1-4H3,(H,25,33)/t17-,18-,22-/m0/s1	C24H36N6O5		chebi:24995		lincs	LSM-7867;	;formula	C24H36N6O5
chebi:1890				4-methoxyglucobrassicin		InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/t11-,14-,15+,16-,17+/m1/s1	4-Methoxy-3-indolylmethyl glucosinolate	478.49606	C17H22N2O10S2	1-S-[2-(4-methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose	4-Moimg	4-Methoxyglucobrassicin	IIAGSABLXRZUSE-UFRBAHOGSA-N	COc1cccc2[nH]cc(CC(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=NOS(O)(=O)=O)c12	4-methoxyindol-3-ylmethylglucosinolate	4-methoxy-3-indolylmethylglucosinolate		chebi:79364		cas	83327-21-3;	;kegg	C08423;	;formula	C17H22N2O10S2;	;beilstein	8172830;	;reaxys	8172830;	;pmid	11397436	19567706	17828429;	;knapsack	C00000128;	;metacyc	4-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE
chebi:45885				4-(\{(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-yl\}carbonyl)benzonitrile		4-({(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-yl}carbonyl)benzonitrile	C18H20F3N3O3	383.36503		chebi:18379		pdbechem	TF1;	;formula	C18H20F3N3O3
chebi:68130				(E)-3-(3,4-dihydroxybenzylidene)-5-(3,4-dihydroxyphenyl)dihydrofuran-2-one		314.28950	(3E)-3-(3,4-dihydroxybenzylidene)-5-(3,4-dihydroxyphenyl)dihydrofuran-2(3H)-one	UBOOMSUOPIZYEU-VZUCSPMQSA-N	InChI=1S/C17H14O6/c18-12-3-1-9(6-14(12)20)5-11-8-16(23-17(11)22)10-2-4-13(19)15(21)7-10/h1-7,16,18-21H,8H2/b11-5+	Oc1ccc(\\C=C2/CC(OC2=O)c2ccc(O)c(O)c2)cc1O	C17H14O6		chebi:22950		pmid	21650157;	;formula	C17H14O6;	;reaxys	21646960
chebi:122436				N-[(2R,3R,6S)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide		470.944	C21H24ClFN2O5S	InChI=1S/C21H24ClFN2O5S/c22-17-3-1-2-4-20(17)31(28,29)24-12-11-16-9-10-18(19(13-26)30-16)25-21(27)14-5-7-15(23)8-6-14/h1-8,16,18-19,24,26H,9-13H2,(H,25,27)/t16-,18+,19-/m0/s1	C1C[C@H]([C@@H](O[C@@H]1CCNS(=O)(=O)C2=CC=CC=C2Cl)CO)NC(=O)C3=CC=C(C=C3)F	MGFIPLUDFSCRIT-UHOSZYNNSA-N				lincs	LSM-33879;	;formula	C21H24ClFN2O5S
chebi:119523				4-[[[(2S,3S)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		PFCOQLZGWKMRNP-OUDXUNEISA-N	C29H37N3O5	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	InChI=1S/C29H37N3O5/c1-19-15-32(20(2)18-33)28(34)25-13-24(22-7-5-4-6-8-22)14-30-27(25)37-26(19)17-31(3)16-21-9-11-23(12-10-21)29(35)36/h7,9-14,19-20,26,33H,4-6,8,15-18H2,1-3H3,(H,35,36)/t19-,20+,26+/m0/s1	507.622		chebi:22723		lincs	LSM-30970;	;formula	C29H37N3O5
chebi:111260				N-(3-chlorophenyl)-2-(1,3,3-trimethyl-2-indolylidene)acetamide		C19H19ClN2O	CC1(C2=CC=CC=C2N(C1=CC(=O)NC3=CC(=CC=C3)Cl)C)C	PXCUZFLUFFSJBS-UHFFFAOYSA-N	326.821	InChI=1S/C19H19ClN2O/c1-19(2)15-9-4-5-10-16(15)22(3)17(19)12-18(23)21-14-8-6-7-13(20)11-14/h4-12H,1-3H3,(H,21,23)				lincs	LSM-22716;	;formula	C19H19ClN2O
chebi:27248				urocanic acid		[H]C(=C([H])c1c[nH]cn1)C(O)=O	InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)	LOIYMIARKYCTBW-UHFFFAOYSA-N	C6H6N2O2	3-imidazol-4-ylacrylic acid	3-(1H-imidazol-4-yl)prop-2-enoic acid	138.12412	3-(1H-imidazol-4-yl)-2-propenoic acid		chebi:79020	chebi:38307		wikipedia	Urocanic_acid;	;cas	104-98-3;	;pdbechem	URO;	;hmdb	HMDB00301;	;formula	C6H6N2O2;	;beilstein	8128219;	;reaxys	8128219;	;pmid	24627570	24397532	11669511;	;ecmdb	ECMDB21396;	;metacyc	UROCANATE
chebi:115748				6-ethyl-N-[2-(4-methoxyphenyl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine		CCC1=C(N2C(=NC=N2)N=C1C)NCCC3=CC=C(C=C3)OC	C17H21N5O	InChI=1S/C17H21N5O/c1-4-15-12(2)21-17-19-11-20-22(17)16(15)18-10-9-13-5-7-14(23-3)8-6-13/h5-8,11,18H,4,9-10H2,1-3H3	311.382	MJLCBZGLWGWHSA-UHFFFAOYSA-N				lincs	LSM-27205;	;formula	C17H21N5O
chebi:8556				Protein Nomega-Methyl-L-arginine		213.237	C8H15N5O2R2	Protein N(omega)-Methyl-L-arginine	CNC(=N)NCCC[C@H](NC([*])=O)C(=O)N[*]				kegg	C04143;	;formula	C8H15N5O2R2
chebi:123062				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		C27H28N4O5	InChI=1S/C27H28N4O5/c32-16-24-27-22(12-20(35-24)13-25(33)30-15-18-2-1-7-29-14-18)21-11-19(3-4-23(21)36-27)31-26(34)10-17-5-8-28-9-6-17/h1-9,11,14,20,22,24,27,32H,10,12-13,15-16H2,(H,30,33)(H,31,34)/t20-,22+,24-,27-/m0/s1	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCC5=CN=CC=C5	488.536	YINZFYFDFIPTOU-QNKJOHNESA-N				lincs	LSM-34505;	;formula	C27H28N4O5
chebi:48341				dimethoxymethane		bis(methoxy)methane	dimethyl formal	NKDDWNXOKDWJAK-UHFFFAOYSA-N	anesthenyl	formaldehyde dimethyl acetal	C3H8O2	InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3	methylene dimethyl ether	methylene glycol dimethylether	76.09442	dimethoxymethane	COCOC	bis(methyloxy)methane	methoxymethyl methyl ether	formal	2,4-dioxapentane	methylal		chebi:46786		wikipedia	Dimethoxymethane;	;beilstein	1697025;	;gmelin	100776;	;formula	C3H8O2;	;cas	109-87-5;	;patent	US2691684	US2663742;	;pmid	24000449	24148961	21766121;	;reaxys	1697025
chebi:90329				5-bromo-4-chloro-3-hydroxyindole		4-chloro-5-bromoindoxyl	5-bromo-4-chloroindol-3-ol	N1C=C(C2=C1C=CC(=C2Cl)Br)O	InChI=1S/C8H5BrClNO/c9-4-1-2-5-7(8(4)10)6(12)3-11-5/h1-3,11-12H	C8H5BrClNO	3-hydroxy-4-chloro-5-bromoindole	AXCKOXONHIRKQP-UHFFFAOYSA-N	4-chloro-5-bromoindol-3-ol	5-bromo-4-chloro-1H-indol-3-ol	246.488	5-bromo-4-chloroindoxyl	4-chloro-5-bromo-3-hydroxyindole				reaxys	1453072;	;formula	C8H5BrClNO
chebi:95042				2-(1,2-dihydroimidazo[1,2-a]benzimidazol-4-yl)-1-(4-phenylphenyl)ethanone		InChI=1S/C23H19N3O/c27-22(19-12-10-18(11-13-19)17-6-2-1-3-7-17)16-26-21-9-5-4-8-20(21)25-15-14-24-23(25)26/h1-13H,14-16H2	353.417	C1CN2C3=CC=CC=C3N(C2=N1)CC(=O)C4=CC=C(C=C4)C5=CC=CC=C5	JPCYSKNELCOPKJ-UHFFFAOYSA-N	C23H19N3O		chebi:76224		lincs	LSM-6284;	;formula	C23H19N3O
chebi:69072				daibuoxide		InChI=1S/C15H26O2/c1-10-6-5-8-15(16)12(10)11-7-9-14(15,4)17-13(11,2)3/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+,14-,15-/m0/s1	238.36570	[H][C@]12[C@@H](C)CCC[C@@]1(O)[C@]1(C)CC[C@@H]2C(C)(C)O1	C15H26O2	IMOIQZWBHGLKFZ-QIRZIZBZSA-N				pmid	22148193;	;formula	C15H26O2
chebi:131510				(1R,2S)-tranylcypromine		C9H11N	(+)-(R)-Tranylcypromine	(+)-Tranylcypromine	trans-2-Phenylcyclopropylamine	trans-2-phenylcyclopropan-1-amine	InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1	[C@H]1(C2=CC=CC=C2)[C@H](N)C1	(1R,2S)-trans-tranylcypromine	AELCINSCMGFISI-DTWKUNHWSA-N	133.191	(1R,2S)-2-phenylcyclopropan-1-amine	d-Tranylcypromine		chebi:131512		cas	3721-28-6;	;reaxys	2206146;	;formula	C9H11N;	;metacyc	CPD-17678
chebi:88507				PS(20:3(8Z,11Z,14Z)/16:0)		Phosphatidylserine(36:3)	PS(20:3n6/16:0)	PS(36:3)	PSer(20:3w6/16:0)	PSer(36:3)	PS(20:3/16:0)	PSer(20:3n6/16:0)	Phosphatidylserine(20:3w6/16:0)	1-Homo-gamma-linolenoyl-2-palmitoyl-sn-glycero-3-phosphoserine	PS(20:3w6/16:0)	786.029	Phosphatidylserine(20:3/16:0)	[H][C@](COP(OC[C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N	PSer(20:3/16:0)	Phosphatidylserine(20:3n6/16:0)	C42H76NO10P	(2S)-2-amino-3-({[(2R)-2-(hexadecanoyloxy)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid	1-Homo-g-linolenoyl-2-palmitoyl-sn-glycero-3-phosphoserine	InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,38-39H,3-10,12,14-16,19,21,23-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11-,18-17-,22-20-/t38-,39+/m1/s1	KEDXPDZZNJECIF-BDVHGAHCSA-N		chebi:18303		hmdb	HMDB12420;	;pmid	20671299;	;formula	C42H76NO10P
chebi:59155				6-isopropyl-1-oxaspiro[2.5]octane		6-(propan-2-yl)-1-oxaspiro[2.5]octane	UCARVWSQGFDWGS-UHFFFAOYSA-N	6-isopropyl-1-oxaspiro[2.5]octane	154.24930	C10H18O	InChI=1S/C10H18O/c1-8(2)9-3-5-10(6-4-9)7-11-10/h8-9H,3-7H2,1-2H3	6-isopropyl-1-oxa-spiro[2.5]octane	CC(C)C1CCC2(CC1)CO2		chebi:32955		beilstein	10424419;	;reaxys	10424419;	;formula	C10H18O;	;pmid	16780354
chebi:104633				N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C30H44N4O5	BRKIAEBRDYHMFE-FPZRTEDSSA-N	540.695	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)30(37)26-17-25(32(4)5)10-11-27(26)39-23(3)9-7-8-16-38-28(21)19-33(6)29(36)24-12-14-31-15-13-24/h10-15,17,21-23,28,35H,7-9,16,18-20H2,1-6H3/t21-,22+,23+,28-/m0/s1		chebi:24995		lincs	LSM-15996;	;formula	C30H44N4O5
chebi:34348				3-tert-Butylphenol		CYEKUDPFXBLGHH-UHFFFAOYSA-N	InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3	C10H14O	CC(C)(C)c1cccc(O)c1	150.218	3-tert-Butylphenol				cas	585-34-2;	;kegg	C14188;	;formula	C10H14O
chebi:58939				2-(1-hydroxyethyl)thiamine diphosphate(2-)		3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-5-(2-diphosphonatoethyl)-4-methyl-1,3-thiazol-3-ium	C14H20N4O8P2S	466.34300	InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p-2	RRUVJGASJONMDY-UHFFFAOYSA-L	2-(1-hydroxyethyl)thiamine(1+) diphosphate(3-)	CC(O)c1sc(CCOP([O-])(=O)OP([O-])([O-])=O)c(C)[n+]1Cc1cnc(C)nc1N	2-(1-hydroxyethyl)thiamine diphosphate dianion	2-(1-hydroxyethyl)thiamine diphosphate				gmelin	1660928;	;formula	C14H20N4O8P2S
chebi:107581				3,5-dimethoxy-N-[1-[oxo(thiophen-2-yl)methyl]-3,4-dihydro-2H-quinolin-6-yl]benzamide		C23H22N2O4S	InChI=1S/C23H22N2O4S/c1-28-18-12-16(13-19(14-18)29-2)22(26)24-17-7-8-20-15(11-17)5-3-9-25(20)23(27)21-6-4-10-30-21/h4,6-8,10-14H,3,5,9H2,1-2H3,(H,24,26)	WQAZNGLIPOALII-UHFFFAOYSA-N	422.499	COC1=CC(=CC(=C1)C(=O)NC2=CC3=C(C=C2)N(CCC3)C(=O)C4=CC=CS4)OC				lincs	LSM-18937;	;formula	C23H22N2O4S
chebi:68391				(22E)-24,26-cyclo-19-norcholesta-1,3,5(10),22-tetraen-3-ol		(17beta)-17-[(2R,3E)-4-(2-methylcyclopropyl)but-3-en-2-yl]estra-1,3,5(10)-trien-3-ol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCc4cc(O)ccc4[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\C1CC1C	364.56340	C26H36O	InChI=1S/C26H36O/c1-16(4-5-18-14-17(18)2)24-10-11-25-23-8-6-19-15-20(27)7-9-21(19)22(23)12-13-26(24,25)3/h4-5,7,9,15-18,22-25,27H,6,8,10-14H2,1-3H3/b5-4+/t16-,17?,18?,22-,23-,24-,25+,26-/m1/s1	ZZBNLFUDCSYRKU-AVZIUENRSA-N				reaxys	21306704;	;formula	C26H36O;	;pmid	21192715
chebi:119068				N-[(2S,3R,6R)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]propanamide		340.458	UDNDOFJZCBESNN-BZUAXINKSA-N	C18H32N2O4	CCC(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CC(=O)NCC2CCCCC2	InChI=1S/C18H32N2O4/c1-2-17(22)20-15-9-8-14(24-16(15)12-21)10-18(23)19-11-13-6-4-3-5-7-13/h13-16,21H,2-12H2,1H3,(H,19,23)(H,20,22)/t14-,15-,16-/m1/s1				lincs	LSM-30517;	;formula	C18H32N2O4
chebi:115202				1-(3,5-dimethyl-4-isoxazolyl)-3-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C26H39N5O5/c1-8-11-31-13-16(2)23(34-7)14-30(6)25(32)21-10-9-20(12-22(21)35-15-17(31)3)27-26(33)28-24-18(4)29-36-19(24)5/h9-10,12,16-17,23H,8,11,13-15H2,1-7H3,(H2,27,28,33)/t16-,17-,23-/m0/s1	UPIUFFQPNYDCFX-QQMNAOGKSA-N	CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@@H]1C)C)OC)C	501.619	C26H39N5O5		chebi:24995		lincs	LSM-26661;	;formula	C26H39N5O5
chebi:121900				2-amino-N-[3-methoxy-5-[oxo-[3-(trifluoromethyl)anilino]methyl]phenyl]-4-pyridinecarboxamide		RDZJISXYOIRMMX-UHFFFAOYSA-N	430.381	C21H17F3N4O3	COC1=CC(=CC(=C1)NC(=O)C2=CC(=NC=C2)N)C(=O)NC3=CC=CC(=C3)C(F)(F)F	InChI=1S/C21H17F3N4O3/c1-31-17-8-13(20(30)27-15-4-2-3-14(10-15)21(22,23)24)7-16(11-17)28-19(29)12-5-6-26-18(25)9-12/h2-11H,1H3,(H2,25,26)(H,27,30)(H,28,29)		chebi:22702		lincs	LSM-33343;	;formula	C21H17F3N4O3
chebi:62408				trans,trans-octa-2,4-dienoyl-CoA		(2E,4E)-octa-2,4-dienoyl-CoA	trans-Delta(2),trans-Delta(4)-octadienoyl-CoA	HOQIPZYVEOMJGX-FPWOLYQWSA-N	InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h6-9,16-18,22-24,28,39-40H,4-5,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b7-6+,9-8+/t18-,22-,23-,24+,28-/m1/s1	(E,E)-octa-2,4-dienoyl-CoA	CCC\\C=C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E,4E)-octa-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	889.69900	C29H46N7O17P3S		chebi:17157		reaxys	10324979;	;formula	C29H46N7O17P3S;	;pmid	16297616
chebi:106518				N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C19H31N3O5S	413.533	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C	FTRBQWVEVPNQIS-GLJUWKHASA-N	InChI=1S/C19H31N3O5S/c1-13-10-21(3)14(2)12-27-17-9-15(20-28(6,24)25)7-8-16(17)19(23)22(4)11-18(13)26-5/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14+,18+/m1/s1		chebi:24995		lincs	LSM-17876;	;formula	C19H31N3O5S
chebi:50092				1H-pyrazolo[4,3-d]pyrimidine		InChI=1S/C5H4N4/c1-5-4(2-8-9-5)7-3-6-1/h1-3H,(H,8,9)	APXRHPDHORGIEB-UHFFFAOYSA-N	C5H4N4	120.11222	c1ncc2[nH]ncc2n1				beilstein	3198;	;formula	C5H4N4
chebi:126001				[(2S,3R)-2-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(2-pyrazinyl)methanone		COC1=CC=CC=C1CN2[C@@H]([C@H](C23CN(C3)C(=O)C4=NC=CN=C4)C5=CC=CC=C5)CO	430.500	InChI=1S/C25H26N4O3/c1-32-22-10-6-5-9-19(22)14-29-21(15-30)23(18-7-3-2-4-8-18)25(29)16-28(17-25)24(31)20-13-26-11-12-27-20/h2-13,21,23,30H,14-17H2,1H3/t21-,23-/m1/s1	PPCPRPPAIYIPJN-FYYLOGMGSA-N	C25H26N4O3				lincs	LSM-37568;	;formula	C25H26N4O3
chebi:26745				spirostan		400.63706	spirostan	[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CCC(C)CO1)O2	InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17?,18-,19?,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1	INLFWQCRAJUDCR-LHVCHFHMSA-N	C27H44O2				formula	C27H44O2
chebi:114884				N-[2-[tert-butyl(methyl)amino]ethyl]-N-methyl-2,2-diphenylacetamide		InChI=1S/C22H30N2O/c1-22(2,3)24(5)17-16-23(4)21(25)20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20H,16-17H2,1-5H3	338.487	OUPLFPPBLRTXTE-UHFFFAOYSA-N	CC(C)(C)N(C)CCN(C)C(=O)C(C1=CC=CC=C1)C2=CC=CC=C2	C22H30N2O				lincs	LSM-26346;	;formula	C22H30N2O
chebi:75195				phosphatidylglycerol 32:0(1-)		PG(32:0)	phosphatidylglycerol(32:0)	OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C38H74O10P	PG 32:0		chebi:64716		formula	C38H74O10P
chebi:90771				12(S)-HETrE(1-)		(12S)-hydroxy-(8Z,10E,14Z)-icosatrienoate	C(CCC([O-])=O)CCC/C=C\\C=C\\[C@H](C/C=C\\CCCCC)O	(12S)-hydroxy-(8Z,10E,14Z)-eicosatrienoate	321.475	C20H33O3	YYIXZLMPKIFFGQ-ONNNWOQGSA-M	InChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h8,10-11,13-14,17,19,21H,2-7,9,12,15-16,18H2,1H3,(H,22,23)/p-1/b11-8-,13-10-,17-14+/t19-/m0/s1	12S-HETrE	(8Z,10E,12S,14Z)-12-hydroxyicosa-8,10,14-trienoate		chebi:62937	chebi:57560	chebi:131871		pmid	22984144;	;formula	C20H33O3
chebi:110940				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		C31H45N3O5	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	539.707	IMDGVULVCKQBDZ-HNFJUSDZSA-N	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,35H,10-12,17,19-21H2,1-6H3/t22-,23+,24-,29+/m0/s1		chebi:24995		lincs	LSM-22384;	;formula	C31H45N3O5
chebi:51351				cloxacillin benzathine		C54H56Cl2N8O10S2	InChI=1S/2C19H18ClN3O5S.C16H20N2/c2*1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);1-10,17-18H,11-14H2/t2*13-,14+,17-;/m11./s1	[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O	benzathine cloxacillin	1112.10776	COCFKSXGORCFOW-VZHMHXRYSA-N	N,N'-dibenzylethane-1,2-diaminium bis{2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylate}				cas	23736-58-5;	;formula	C54H56Cl2N8O10S2
chebi:51965				DY-675		PNUDNCMOAMXWBY-UHFFFAOYSA-N	InChI=1S/C42H46N2O6S/c1-7-44-36-26-38-33(25-32(36)28(2)27-41(44,3)4)30(23-37(50-38)29-15-10-8-11-16-29)17-14-18-39-42(5,6)34-24-31(51(47,48)49)20-21-35(34)43(39)22-13-9-12-19-40(45)46/h8,10-11,14-18,20-21,23-27H,7,9,12-13,19,22H2,1-6H3,(H-,45,46,47,48,49)	706.89052	C42H46N2O6S	1-(5-carboxypentyl)-2-[3-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3,3-dimethylindoline-5-sulfonate	[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O				formula	C42H46N2O6S
chebi:70461				17,24-epoxy-25-hydroxybaccharan-3-one		458.71620	VNZKJWBMWIOMMJ-OIGIKTIKSA-N	C30H50O3	[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@H](O[C@]21[H])C(C)(C)O	InChI=1S/C30H50O3/c1-25(2)20-11-16-30(8)21(28(20,6)15-12-22(25)31)10-9-19-24-27(5,17-18-29(19,30)7)14-13-23(33-24)26(3,4)32/h19-21,23-24,32H,9-18H2,1-8H3/t19-,20+,21-,23+,24-,27-,28+,29-,30-/m1/s1				pmid	20939540;	;formula	C30H50O3
chebi:70179				Militarinone E, (rel)-		rel-1,4-dihydroxy-5-[(4S)-4-hydroxycyclohexen-1-yl]-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one	BFJKFLDLQKCOHR-BFIBXSCBSA-N	441.55980	CC[C@@H](C)C[C@@H](C)\\C=C(C)\\C=C\\C=C\\C(=O)c1c(O)c(cn(O)c1=O)C1=CC[C@@H](O)CC1	InChI=1S/C26H35NO5/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(16-27(32)26(24)31)20-10-12-21(28)13-11-20/h6-10,15-17,19,21,28,30,32H,5,11-14H2,1-4H3/b8-6+,9-7+,18-15+/t17-,19-,21-/m1/s1	C26H35NO5				pmid	21158423;	;formula	C26H35NO5
chebi:48366				cis-but-2-ene		(Z)-but-2-ene	56.10632	(2Z)-but-2-ene	IAQRGUVFOMOMEM-ARJAWSKDSA-N	cis-But-2-en	high-boiling butene-2	beta-cis-butylene	cis-butylene	[H]\\C(C)=C(/[H])C	(2Z)-2-butene	(Z)-2-butene	cis-1,2-dimethylethylene	(Z)-2-C4H8	C4H8	cis-2-butene	InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-	cis-butene		chebi:48363		cas	590-18-1;	;beilstein	1361341;	;gmelin	1140;	;formula	C4H8
chebi:77047				tylosin(1+)		CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(\\C)=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC	tylosin	C46H78NO17	917.10750	WBPYTXDJUQJLPQ-VMXQISHHSA-O	InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/p+1/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1	[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylazaniumyl)-beta-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside				formula	C46H78NO17
chebi:70915				N-tricosadienoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		477.59490	C45H87N2O6P	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	15-methyl-N-tricosadienoylhexadecasphing-4-enine-1-phosphocholine		chebi:70775		formula	C45H87N2O6P
chebi:35099				sn-caldito-1-phosphoethanolamine		C94H190NO15P	sn-Caldito-1-phosphoethanolamine		chebi:37814		kegg	C13897;	;formula	C94H190NO15P
chebi:82690				2,3-diacyl-1-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol(1-)		C11H15O13SR2	387.29500	OC[C@H]1O[C@@H](OC[C@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H]1O		chebi:78430		pmid	8830034;	;formula	C11H15O13SR2
chebi:65636				citrafungin B		C28H38O13	BUDVJTLKHWKZFS-PCIDIATHSA-N	[H][C@@]1(C[C@@H](OC1=O)\\C=C\\CC\\C=C/C\\C=C/CCCCC)[C@](O)(CC(=O)O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O)C(O)=O	582.59350	3-carboxy-2-O-[(3R)-3-carboxy-3-hydroxy-3-{(3R,5R)-2-oxo-5-[(1E,5Z,8Z)-tetradeca-1,5,8-trien-1-yl]tetrahydrofuran-3-yl}propanoyl]-3,4-dideoxy-L-threo-pentaric acid	InChI=1S/C28H38O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-20(26(36)40-18)28(39,27(37)38)17-22(31)41-23(25(34)35)19(24(32)33)16-21(29)30/h6-7,9-10,13-14,18-20,23,39H,2-5,8,11-12,15-17H2,1H3,(H,29,30)(H,32,33)(H,34,35)(H,37,38)/b7-6-,10-9-,14-13+/t18-,19-,20-,23+,28+/m0/s1		chebi:33308	chebi:22950	chebi:35742		chemspider	9961258;	;pmid	14748587;	;formula	C28H38O13;	;reaxys	9681585
chebi:31672				hydralazine hydrochloride		1-hydrazinophthalazine hydrochloride	1-Hydrazinophthalazine hydrochloride	1(2H)-Phthalazinone hydrazone hydrochloride	Hydralazine monohydrochloride	Hydralazine HCl	InChI=1S/C8H8N4.ClH/c9-11-8-7-4-2-1-3-6(7)5-10-12-8;/h1-5H,9H2,(H,11,12);1H	ZUXNZUWOTSUBMN-UHFFFAOYSA-N	Phthalazinone hydrazone monohydrochloride	196.63700	Hydralazine chloride	1-Hydrazinophthalazine monohydrochloride	C8H9ClN4	C8H8N4.HCl	Cl.NNc1nncc2ccccc12				beilstein	3568329;	;kegg	D01302;	;formula	C8H9ClN4	C8H8N4.HCl;	;gmelin	87597;	;cas	304-20-1;	;drugbank	DB01275;	;pmid	808562
chebi:35393				arabinarate(1-)		hydrogen arabinarate	C5H7O7		chebi:35695	chebi:48918		formula	C5H7O7
chebi:29395				disulfide(.1-)		S2	disulfide(.1-)	[S][S-]	disulfanidyl	S2(.-)	[S2](.-)	64.13200	PYPQFOINVKFSJD-UHFFFAOYSA-M	InChI=1S/HS2/c1-2/h1H/p-1		chebi:33412		formula	S2
chebi:95409				N-(2-aminophenyl)-4-[[[(2R,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		InChI=1S/C33H43N5O4/c1-22-18-38(23(2)21-39)32(40)17-26-16-27(36(3)4)14-15-30(26)42-31(22)20-37(5)19-24-10-12-25(13-11-24)33(41)35-29-9-7-6-8-28(29)34/h6-16,22-23,31,39H,17-21,34H2,1-5H3,(H,35,41)/t22-,23-,31+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@H](C)CO	C33H43N5O4	573.727	ZBLCOVKAEUNWGN-PKIAKLFDSA-N		chebi:22702		lincs	LSM-6788;	;formula	C33H43N5O4
chebi:112576				3-cyclohexyl-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		C23H40N6O4	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	InChI=1S/C23H40N6O4/c1-17-13-28(18(2)15-30)22(31)10-7-11-29-20(12-24-26-29)16-33-21(17)14-27(3)23(32)25-19-8-5-4-6-9-19/h12,17-19,21,30H,4-11,13-16H2,1-3H3,(H,25,32)/t17-,18+,21-/m0/s1	WMEBRZUCENJNIY-UEXGIBASSA-N	464.602		chebi:24995		lincs	LSM-23986;	;formula	C23H40N6O4
chebi:51777				coumarin 481		UIMOXRDVWDLOHW-UHFFFAOYSA-N	285.26171	7-(diethylamino)-4-(trifluoromethyl)-2H-chromen-2-one	InChI=1S/C14H14F3NO2/c1-3-18(4-2)9-5-6-10-11(14(15,16)17)8-13(19)20-12(10)7-9/h5-8H,3-4H2,1-2H3	2H-1-Benzopyran-2-one, 7-(diethylamino)-4-(trifluoromethyl)-	Coumarin 152A	CCN(CC)c1ccc2c(cc(=O)oc2c1)C(F)(F)F	C14H14F3NO2	7-(Diethylamino)-4-(trifluoromethyl)-2H-1-benzopyran-2-one				cas	41934-47-8;	;beilstein	3653638;	;formula	C14H14F3NO2
chebi:30949				tetrafluoroferrate(2-)		tetrafluoroferrate(2-)	RVJALCULRQKDPX-UHFFFAOYSA-J	[FeF4](2-)	tetrafluoridoferrate(II)	131.83861	F[Fe--](F)(F)F	tetrafluoridoferrate(2-)	F4Fe	InChI=1S/4FH.Fe/h4*1H;/q;;;;+2/p-4				gmelin	323879;	;molbase	1137;	;formula	F4Fe
chebi:27722		chebi:1308	chebi:19808		24-epi-brassinolide		C28H48O6	IXVMHGVQKLDRKH-QHBHMFGVSA-N	InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1	24-epi-Brassinolide	480.67712	(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-7a-homo-7-oxa-5alpha-ergostan-6-one	[H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(C)C		chebi:36835		kegg	C11049;	;knapsack	C00000180;	;formula	C28H48O6
chebi:36433				alpha-angelica lactone		5-methylfuran-2(3H)-one	Delta(2)-angelica lactone	C5H6O2	QOTQFLOTGBBMEX-UHFFFAOYSA-N	gamma-methyl-beta,gamma-crotonolactone	4-hydroxypent-3-enoic acid lactone	98.09994	beta,gamma-angelica lactone	alpha-angelica lactone	CC1=CCC(=O)O1	InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3	alpha-angelicalactone	4-hydroxy-3-pentenoic acid gamma-lactone	5-methyl-2(3H)-furanone	alpha-Angelicalacton		chebi:50523	chebi:36437		cas	591-12-8;	;beilstein	108394;	;gmelin	719829;	;formula	C5H6O2
chebi:95249				N-(1,3-dioxo-4-isoindolyl)-2-(2,5-dioxo-1-pyrrolidinyl)acetamide		301.255	ICBGDABTHZCPDN-UHFFFAOYSA-N	C1CC(=O)N(C1=O)CC(=O)NC2=CC=CC3=C2C(=O)NC3=O	InChI=1S/C14H11N3O5/c18-9(6-17-10(19)4-5-11(17)20)15-8-3-1-2-7-12(8)14(22)16-13(7)21/h1-3H,4-6H2,(H,15,18)(H,16,21,22)	C14H11N3O5		chebi:82851		lincs	LSM-6571;	;formula	C14H11N3O5
chebi:14597				methylarsonite		methylarsonite	OMPSDEOAXJHSLH-UHFFFAOYSA-N	121.95492	InChI=1S/CH3AsO2/c1-2(3)4/h1H3/q-2	CH3AsO2	C[As]([O-])[O-]	[As(CH3)O2](2-)				reaxys	11246400;	;formula	CH3AsO2
chebi:96588				4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		FGMBKJAJBFHUEJ-VDWGHMIBSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	InChI=1S/C32H35N3O5/c1-22-18-35(23(2)21-36)31(37)28-16-26(11-7-10-24-8-5-4-6-9-24)17-33-30(28)40-29(22)20-34(3)19-25-12-14-27(15-13-25)32(38)39/h4-6,8-9,12-17,22-23,29,36H,10,18-21H2,1-3H3,(H,38,39)/t22-,23-,29-/m1/s1	541.639	C32H35N3O5		chebi:22723		lincs	LSM-7967;	;formula	C32H35N3O5
chebi:110478				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		COC1=CC=C(C=C1)CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C	C23H28N2O7S	476.545	InChI=1S/C23H28N2O7S/c1-30-16-6-3-14(4-7-16)12-24-22(27)11-17-10-19-18-9-15(25-33(2,28)29)5-8-20(18)32-23(19)21(13-26)31-17/h3-9,17,19,21,23,25-26H,10-13H2,1-2H3,(H,24,27)/t17-,19+,21+,23-/m0/s1	QYXXDFPSNSEWLS-GBPFJNKXSA-N		chebi:35358		lincs	LSM-21925;	;formula	C23H28N2O7S
chebi:92494				4-chloro-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzamide		InChI=1S/C16H10ClF6NO2/c17-11-5-1-9(2-6-11)13(25)24-12-7-3-10(4-8-12)14(26,15(18,19)20)16(21,22)23/h1-8,26H,(H,24,25)	XLLFTIPJXQKZGF-UHFFFAOYSA-N	397.700	C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)Cl	C16H10ClF6NO2		chebi:22702		lincs	LSM-2617;	;formula	C16H10ClF6NO2
chebi:83212				pyrametostrobin		CON(C(=O)OC)c1ccccc1COc1c(C)c(nn1C)-c1ccccc1	C21H23N3O4	methyl 2-[(1,4-dimethyl-3-phenylpyrazol-5-yl)oxymethyl]-N-methoxycarbanilate	381.42500	methyl (2-{[(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)oxy]methyl}phenyl)methoxycarbamate	DWTVBEZBWMDXIY-UHFFFAOYSA-N	InChI=1S/C21H23N3O4/c1-15-19(16-10-6-5-7-11-16)22-23(2)20(15)28-14-17-12-8-9-13-18(17)24(27-4)21(25)26-3/h5-13H,14H2,1-4H3	methyl N-[2-[[(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)oxy]methyl]phenyl]-O-methoxycarbamate		chebi:23003	chebi:35618	chebi:86485	chebi:87066		cas	915410-70-7;	;patent	MX2012002637	WO2011039104;	;reaxys	13062826;	;formula	C21H23N3O4;	;pesticides	pyrametostrobin
chebi:89409				PC(20:1(11Z)/16:0)		Phosphatidylcholine(36:1)	PC(20:1n9/16:0)	GPCho(20:1n9/16:0)	GPCho(20:1/16:0)	1-Eicosenoyl-2-palmitoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(20:1w9/16:0)	C44H86NO8P	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Lecithin	Phosphatidylcholine(20:1n9/16:0)	PC(20:1w9/16:0)	GPCho(20:1w9/16:0)	Phosphatidylcholine(20:1/16:0)	PC(20:1/16:0)	PC(36:1)	RLIWKVWRUOJIHW-NYJULOOZSA-N	InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h20-21,42H,6-19,22-41H2,1-5H3/b21-20-/t42-/m1/s1	(2-{[(2R)-2-(hexadecanoyloxy)-3-[(11Z)-icos-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(36:1)	788.131	PC aa C36:1		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08298;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H86NO8P;	;pmid	24023812
chebi:61852				3-hydroxy-2-\{[(2S)-2-hydroxytetradecanoyl]amino\}octadecyl alpha-D-Man-(1->2)-alpha-D-Gal-(1->6)-alpha-D-GlcN-(1->4)-alpha-D-GlcA		1189.42400	3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}octadecyl alpha-D-mannopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->6)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosiduronic acid	RCUNWHPLELPHMQ-ZVANKWSMSA-N	3-hydroxy-2-{[(2S)-2-hydroxytetradecanoyl]amino}octadecyl alpha-D-Manp-(1->2)-alpha-D-Galp-(1->6)-alpha-D-GlcpN-(1->4)-alpha-D-GlcpA	CCCCCCCCCCCCCCCC(O)C(CO[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O)C(O)=O)NC(=O)[C@@H](O)CCCCCCCCCCCC	InChI=1S/C56H104N2O24/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-33(61)32(58-51(72)34(62)27-25-23-21-18-14-12-10-8-6-4-2)30-75-54-47(71)45(69)48(50(82-54)52(73)74)80-53-38(57)42(66)41(65)37(79-53)31-76-56-49(44(68)40(64)36(29-60)78-56)81-55-46(70)43(67)39(63)35(28-59)77-55/h32-50,53-56,59-71H,3-31,57H2,1-2H3,(H,58,72)(H,73,74)/t32?,33?,34-,35+,36+,37+,38+,39+,40-,41+,42+,43-,44-,45+,46-,47+,48-,49+,50-,53+,54-,55+,56-/m0/s1	C56H104N2O24				pmid	7542635	10923808	1959589;	;formula	C56H104N2O24
chebi:109263				N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-5-methyl-3-isoxazolecarboxamide		CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)OC)NC(=O)C2=NOC(=C2)C	C16H21N3O5S	VQIDEOZUCYXNIM-UHFFFAOYSA-N	367.422	InChI=1S/C16H21N3O5S/c1-5-19(6-2)25(21,22)12-7-8-15(23-4)13(10-12)17-16(20)14-9-11(3)24-18-14/h7-10H,5-6H2,1-4H3,(H,17,20)				lincs	LSM-20660;	;formula	C16H21N3O5S
chebi:33421				barban		4-chlorobut-2-ynyl 3-chlorophenylcarbamate	4-chloro-2-butynyl 3-chlorophenylcarbamate	4-chloro-2-butynyl 3-chlorocarbanilate	4-chlorobut-2-ynyl-m-chlorocarbanilate	4-chloro-2-butynyl m-chlorocarbanilate	MCOQHIWZJUDQIC-UHFFFAOYSA-N	InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)	4-chloro-2-butynyl meta-chlorocarbanilate	4-chlorobut-2-yn-1-yl (3-chlorophenyl)carbamate	2-butynyl-4-chloro-m-chlorocarbanilate	C11H9Cl2NO2	258.10100	ClCC#CCOC(=O)Nc1cccc(Cl)c1	4-chloro-2-butynyl m-chlorophenylcarbamate		chebi:73474	chebi:23003		cas	101-27-9;	;kegg	C19059;	;formula	C11H9Cl2NO2;	;pesticides	barban;	;agr	IND92063155	IND87099844	IND87074542;	;patent	US2906614;	;beilstein	2376181;	;pmid	5009514	5453300;	;reaxys	2376181
chebi:67318				malyngamide A		553.13000	C29H45ClN2O6	InChI=1S/C29H45ClN2O6/c1-6-7-8-9-11-14-24(36-3)15-12-10-13-16-27(33)31(2)21-23(20-30)17-25(37-4)18-28(34)32-22-26(38-5)19-29(32)35/h10,12,18-20,24H,6-9,11,13-17,21-22H2,1-5H3/b12-10+,23-20+,25-18+/t24-/m0/s1	MCGPGUSLTPAGCR-RPPVKKOJSA-N	4-Tetradecenamide, N-((2E,4E)-2-(chloromethylene)-6-(2,5-dihydro-4-methoxy-2-oxo-1H-pyrrol-1-yl)-4-methoxy-6-oxo-4-hexenyl)-7-methoxy-N-methyl-, (4E,7S)-	CCCCCCC[C@@H](C\\C=C\\CCC(=O)N(C)C\\C(C\\C(OC)=C/C(=O)N1CC(OC)=CC1=O)=C\\Cl)OC		chebi:35356		pmid	21341718;	;formula	C29H45ClN2O6
chebi:122986				2-[(1R,3R,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	QPCDPRLGXJQWSH-ZAESVHBDSA-N	C29H30FN3O6	InChI=1S/C29H30FN3O6/c1-37-24-9-5-2-6-17(24)15-31-27(35)14-19-13-21-20-12-18(10-11-25(20)39-28(21)26(16-34)38-19)32-29(36)33-23-8-4-3-7-22(23)30/h2-12,19,21,26,28,34H,13-16H2,1H3,(H,31,35)(H2,32,33,36)/t19-,21+,26-,28-/m1/s1	535.565				lincs	LSM-34429;	;formula	C29H30FN3O6
chebi:108975				1-(3-amino-7-methoxy-1-pyrazolo[3,4-b]quinolinyl)-2-(2-methoxyphenyl)ethanone		C20H18N4O3	COC1=CC2=NC3=C(C=C2C=C1)C(=NN3C(=O)CC4=CC=CC=C4OC)N	AFARTCQWZVTVJO-UHFFFAOYSA-N	362.383	InChI=1S/C20H18N4O3/c1-26-14-8-7-12-9-15-19(21)23-24(20(15)22-16(12)11-14)18(25)10-13-5-3-4-6-17(13)27-2/h3-9,11H,10H2,1-2H3,(H2,21,23)				lincs	LSM-20373;	;formula	C20H18N4O3
chebi:2522				Ailanthone		WBBVXGHSWZIJST-RLQYZCPESA-N	376.401	C20H24O7	Ailanthone	CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@]4(O)OC[C@@]33[C@@H](C[C@@H]12)OC(=O)C[C@H]3C(=C)[C@H]4O	InChI=1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1				cas	981-15-7;	;kegg	C08747;	;knapsack	C00003697;	;formula	C20H24O7
chebi:92151				5,7-dimethoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-8-phenyl-6-pyrano[3,2-g][1]benzopyranone		CC(=CCC1=C2C(=C(C3=C1OC(=C(C3=O)OC)C4=CC=CC=C4)OC)C=CC(O2)(C)C)C	C27H28O5	LSQXCBMBEAHLQO-UHFFFAOYSA-N	432.509	InChI=1S/C27H28O5/c1-16(2)12-13-18-23-19(14-15-27(3,4)32-23)24(29-5)20-21(28)26(30-6)22(31-25(18)20)17-10-8-7-9-11-17/h7-12,14-15H,13H2,1-6H3				lincs	LSM-2174;	;formula	C27H28O5
chebi:64897				diacetylchitobiose-6'-phosphate		KYKNQNQCPWDNAK-CBTAGEKQSA-N	C16H29N2O14P	2-acetamido-4-O-(2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucopyranosyl)-2-deoxy-D-glucopyranose	2-acetamido-2-deoxy-6-O-phosphono-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	InChI=1S/C16H29N2O14P/c1-5(20)17-9-13(24)14(7(3-19)30-15(9)25)32-16-10(18-6(2)21)12(23)11(22)8(31-16)4-29-33(26,27)28/h7-16,19,22-25H,3-4H2,1-2H3,(H,17,20)(H,18,21)(H2,26,27,28)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	504.38020				metacyc	DIACETYLCHITOBIOSE-6-PHOSPHATE;	;formula	C16H29N2O14P
chebi:84205				15-hydroxypentadecanoyl-CoA(4-)		omega-hydroxypentadecanoyl-coenzyme A(4-)	InChI=1S/C36H64N7O18P3S/c1-36(2,31(48)34(49)39-17-16-26(45)38-18-20-65-27(46)15-13-11-9-7-5-3-4-6-8-10-12-14-19-44)22-58-64(55,56)61-63(53,54)57-21-25-30(60-62(50,51)52)29(47)35(59-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,44,47-48H,3-22H2,1-2H3,(H,38,45)(H,39,49)(H,53,54)(H,55,56)(H2,37,40,41)(H2,50,51,52)/p-4/t25-,29-,30-,31+,35-/m1/s1	15-hydroxypentadecanoyl-CoA	1003.88600	omega-hydroxypentadecanoyl-CoA(4-)	15-hydroxypentadecanoyl-coenzyme A(4-)	QFVWXEJCMKEMQT-VTINEICCSA-J	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCO	C36H60N7O18P3S		chebi:84948	chebi:84204	chebi:83139		formula	C36H60N7O18P3S
chebi:112827				4-bromo-N-[[[2-furanyl(oxo)methyl]hydrazo]-sulfanylidenemethyl]benzamide		XENIXRYNSKYFDO-UHFFFAOYSA-N	368.207	C13H10BrN3O3S	InChI=1S/C13H10BrN3O3S/c14-9-5-3-8(4-6-9)11(18)15-13(21)17-16-12(19)10-2-1-7-20-10/h1-7H,(H,16,19)(H2,15,17,18,21)	C1=COC(=C1)C(=O)NNC(=S)NC(=O)C2=CC=C(C=C2)Br				lincs	LSM-24237;	;formula	C13H10BrN3O3S
chebi:95378				(2S,3R,4S)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-yl-1-azetidinecarboxamide		InChI=1S/C23H29N3O2/c1-16(2)25-23(28)26-20(14-24)22(21(26)15-27)19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h10-13,16-17,20-22,27H,3-7,15H2,1-2H3,(H,25,28)/t20-,21-,22-/m1/s1	C23H29N3O2	FHQNTJUBGIRGFL-YPAWHYETSA-N	CC(C)NC(=O)N1[C@@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C#CC3CCCCC3)CO	379.496				lincs	LSM-6757;	;formula	C23H29N3O2
chebi:101006				1-[(1R,3R,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea		C31H30F3N3O5	C1CN(CC2=CC=CC=C21)C(=O)C[C@H]3C[C@@H]4[C@H]([C@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)NC6=CC=C(C=C6)C(F)(F)F	HHNPVBFCYHNCMG-SYBYNBCQSA-N	InChI=1S/C31H30F3N3O5/c32-31(33,34)20-5-7-21(8-6-20)35-30(40)36-22-9-10-26-24(13-22)25-14-23(41-27(17-38)29(25)42-26)15-28(39)37-12-11-18-3-1-2-4-19(18)16-37/h1-10,13,23,25,27,29,38H,11-12,14-17H2,(H2,35,36,40)/t23-,25+,27-,29-/m1/s1	581.583				lincs	LSM-12379;	;formula	C31H30F3N3O5
chebi:19835				3',5'-cyclic pyrimidine nucleotide		3',5'-cyclic pyrimidine nucleotides		chebi:18375		formula	
chebi:69440		chebi:29562		cyclo(L-Phe-L-Pro)		Cyclo(L-Phe-L-Pro)	244.28900	(3S,8aS)-3-Benzylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione	cyclo(phenylalanyl-prolyl	C14H16N2O2	InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/t11-,12-/m0/s1	[H][C@@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC2=O	QZBUWPVZSXDWSB-RYUDHWBXSA-N				cas	3705-26-8;	;kegg	C11847;	;pmid	21848266;	;formula	C14H16N2O2
chebi:121096				4,5-dioxo-2-phenyl-1-(4-sulfamoylphenyl)-3-pyrrolidinecarboxylic acid ethyl ester		CCOC(=O)C1C(N(C(=O)C1=O)C2=CC=C(C=C2)S(=O)(=O)N)C3=CC=CC=C3	402.423	C19H18N2O6S	TZWXKBFSTRFVFL-UHFFFAOYSA-N	InChI=1S/C19H18N2O6S/c1-2-27-19(24)15-16(12-6-4-3-5-7-12)21(18(23)17(15)22)13-8-10-14(11-9-13)28(20,25)26/h3-11,15-16H,2H2,1H3,(H2,20,25,26)				lincs	LSM-32539;	;formula	C19H18N2O6S
chebi:99006				1-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]urea		C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC	C23H31ClFN3O5S	516.028	PIYRLUCWZXVSBU-PNLZDCPESA-N	InChI=1S/C23H31ClFN3O5S/c1-16(13-28(17(2)15-29)23(30)26-21-8-6-5-7-20(21)25)22(33-4)14-27(3)34(31,32)19-11-9-18(24)10-12-19/h5-12,16-17,22,29H,13-15H2,1-4H3,(H,26,30)/t16-,17-,22+/m0/s1		chebi:35358		lincs	LSM-10385;	;formula	C23H31ClFN3O5S
chebi:61072				8-bromo-2'-deoxyguanosine		8-bromo-2'-dG	Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(Br)nc2c(=O)[nH]1	C10H12BrN5O4	8-Br-2'-dG	8-bromo-2'-deoxyguanosine	346.13700	InChI=1S/C10H12BrN5O4/c11-9-13-6-7(14-10(12)15-8(6)19)16(9)5-1-3(18)4(2-17)20-5/h3-5,17-18H,1-2H2,(H3,12,14,15,19)/t3-,4+,5+/m0/s1	MKDXZFVCXWXGBQ-VPENINKCSA-N		chebi:24458		pmid	3861870	11393401	15686914	20081197	10937723;	;formula	C10H12BrN5O4;	;reaxys	572239
chebi:48204				aldehydo-L-fucose		InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1	164.15648	aldehydo-L-fucose	(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal	[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O	C6H12O5	PNNNRSAQSRJVSB-KCDKBNATSA-N		chebi:18287	chebi:48205		beilstein	1723321;	;formula	C6H12O5
chebi:91032				fertaric acid		feruloyltartaric acid	326.256	fertaric acids	2-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)acryloyl]oxy}butanedioic acid	C14H14O9	C(C(C(=O)O)O)(OC(C=CC=1C=CC(=C(C1)OC)O)=O)C(=O)O	InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21)	XIWXUSFCUBAMFH-UHFFFAOYSA-N		chebi:35692	chebi:63440	chebi:35618	chebi:36087		formula	C14H14O9
chebi:95478				2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-phenylphenyl)methyl]acetamide		DRCDGYYITPZHEH-OCUZPWFOSA-N	InChI=1S/C35H35N3O5S/c1-38-30-15-14-27(19-33(39)36-21-23-9-11-25(12-10-23)24-6-3-2-4-7-24)43-32(30)22-42-31-16-13-26(18-29(31)35(38)41)37-34(40)20-28-8-5-17-44-28/h2-13,16-18,27,30,32H,14-15,19-22H2,1H3,(H,36,39)(H,37,40)/t27-,30-,32+/m0/s1	609.737	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6	C35H35N3O5S				lincs	LSM-6857;	;formula	C35H35N3O5S
chebi:51822				3,7-dideoxy-D-threo-hepto-2,6-diuolosonic acid		CC(=O)[C@@H](O)[C@H](O)CC(=O)C(O)=O	JBJFMONKIKZMPK-INEUFUBQSA-N	InChI=1S/C7H10O6/c1-3(8)6(11)4(9)2-5(10)7(12)13/h4,6,9,11H,2H2,1H3,(H,12,13)/t4-,6-/m1/s1	190.15070	3,7-dideoxy-D-threo-hepto-2,6-diuolosonic acid	(4R,5S)-4,5-dihydroxy-2,6-dioxoheptanoic acid	C7H10O6		chebi:24963		beilstein	2445058;	;pmid	15182204;	;formula	C7H10O6
chebi:131581				phosphatidylethanolamine 37:3 zwitterion		PE 37:3 zwitterion	phosphatidylethanolamine(37:3) zwitterion	756.0444	C42H78NO8P	PE(37:3) zwitterion	[C@@H](COC(=O)*)(COP(OCC[NH3+])(=O)[O-])OC(=O)*		chebi:64612		pmid	25502724;	;formula	C42H78NO8P
chebi:128755				(6R,7R,8R)-7-[4-(1-cyclopentenyl)phenyl]-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C25H25FN2O3	420.477	InChI=1S/C25H25FN2O3/c26-20-7-3-6-19(12-20)25(31)27-13-21-24(22(15-29)28(21)23(30)14-27)18-10-8-17(9-11-18)16-4-1-2-5-16/h3-4,6-12,21-22,24,29H,1-2,5,13-15H2/t21-,22-,24+/m0/s1	C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC(=CC=C5)F	PYTMZFQKCRSVHE-WPFOTENUSA-N				lincs	LSM-40308;	;formula	C25H25FN2O3
chebi:3642		chebi:704618	chebi:480431		chlorphenesin		C9H11ClO3	OCC(O)COc1ccc(Cl)cc1	glycerol alpha-p-chlorophenyl ether	3-(4-chlorophenoxy)-1,2-propanediol	Chlorphenesin	chlorphenesine	3-(p-chlorophenoxy)propane-1,2-diol	3-(p-chlorophenoxy)-1,2-propanediol	chlorphenesin	202.63500	chlorphenesinum	MXOAEAUPQDYUQM-UHFFFAOYSA-N	clorfenesina	InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2	p-chlorophenyl-alpha-glyceryl ether	3-(4-chlorophenoxy)propane-1,2-diol				wikipedia	Chlorphenesin;	;beilstein	2210845;	;kegg	C07928;	;formula	C9H11ClO3	202.63500;	;drugbank	DB00856;	;cas	104-29-0;	;patent	GB628497	US2468423;	;reaxys	2210845;	;pmid	17178228
chebi:89605				Alpha-Linolenoyl ethanolamide		C20H35NO2	Linoleoyl ethanolamide	alpha-LEA	(9Z,12Z,15Z)-N-(2-hydroxyethyl)octadeca-9,12,15-trienamide	N-cis-9,12,15-Octadecatrienoylethanolamine	HBJXRRXWHSHZPU-PDBXOOCHSA-N	CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)NCCO	321.498	InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h3-4,6-7,9-10,22H,2,5,8,11-19H2,1H3,(H,21,23)/b4-3-,7-6-,10-9-		chebi:29348		hmdb	HMDB13624;	;pmid	12560208	21359215	11997249	12692337	12056855;	;formula	C20H35NO2
chebi:99224				(2R,3S,4R)-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]-2-azetidinecarbonitrile		365.494	InChI=1S/C21H23N3OS/c1-4-17-12-23-21(26-17)24-18(11-22)20(19(24)13-25)16-9-7-15(8-10-16)6-5-14(2)3/h7-10,12,14,18-20,25H,4,13H2,1-3H3/t18-,19-,20-/m0/s1	C21H23N3OS	CCC1=CN=C(S1)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C#CC(C)C)CO	DBBLKINRPPNEJI-UFYCRDLUSA-N				lincs	LSM-10603;	;formula	C21H23N3OS
chebi:65669				crassolide		[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\\C(C)=C\\C[C@H](OC(C)=O)\\C(C)=C\\C[C@@H](OC(C)=O)[C@]1(C)O[C@@]21[H])OC(C)=O	OBGWQFODBKAPHA-DHJPSPATSA-N	InChI=1S/C26H34O9/c1-13-8-10-19(31-16(4)27)14(2)9-11-21(33-18(6)29)26(7)24(35-26)23-22(15(3)25(30)34-23)20(12-13)32-17(5)28/h8-9,19-24H,3,10-12H2,1-2,4-7H3/b13-8+,14-9+/t19-,20+,21+,22+,23-,24-,26-/m0/s1	490.54280	C26H34O9	(1aS,1bS,4aR,5R,7E,10S,11E,14R,14aS)-7,11,14a-trimethyl-4-methylidene-3-oxo-1a,1b,3,4,4a,5,6,9,10,13,14,14a-dodecahydrooxireno[13,14]cyclotetradeca[1,2-b]furan-5,10,14-triyl triacetate		chebi:37581	chebi:32955	chebi:47622		cas	66656-91-5;	;pmid	11141104	17473465	20732044	1360492;	;formula	C26H34O9;	;reaxys	11101582
chebi:34951				Ritipenem acoxil hydrate		Penemac (TN)	FC/TA-891	O.C[C@@H](O)[C@H]1[C@H]2SC(COC(N)=O)=C(N2C1=O)C(=O)OCOC(C)=O	C13H16N2O8S.H2O	InChI=1S/C13H16N2O8S.H2O/c1-5(16)8-10(18)15-9(12(19)23-4-22-6(2)17)7(24-11(8)15)3-21-13(14)20;/h5,8,11,16H,3-4H2,1-2H3,(H2,14,20);1H2/t5-,8-,11-;/m1./s1	Penemac	Ritipenem acoxil hydrate	378.357	ZZFMPSZLBDWBLH-XQWQGFCISA-N				kegg	C14295;	;formula	C13H16N2O8S.H2O
chebi:79800				5alpha-Androstan-2-en-17beta-ol		FEOWWOCANLUVIT-KYQPOWKGSA-N	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC=CC[C@]34C)[C@@H]1CC[C@@H]2O	17beta-Hydroxy-5alpha-androst-2-ene	C19H30O	InChI=1S/C19H30O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3-4,13-17,20H,5-12H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1	274.44090				kegg	C15298;	;formula	C19H30O
chebi:126151				(6S,7S,8R)-4-[(4-fluorophenyl)methyl]-8-(hydroxymethyl)-7-(4-phenylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1CC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C5=CC=CC=C5	C26H25FN2O2	416.488	BQMHFLZDQZXGCU-USZFVNFHSA-N	InChI=1S/C26H25FN2O2/c27-22-12-6-18(7-13-22)14-28-15-23-26(24(17-30)29(23)25(31)16-28)21-10-8-20(9-11-21)19-4-2-1-3-5-19/h1-13,23-24,26,30H,14-17H2/t23-,24+,26+/m1/s1				lincs	LSM-37718;	;formula	C26H25FN2O2
chebi:69603				clethroidoside C		C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]47)C(=O)C[C@@]56C)C3(C)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	1059.23730	SAYPHAZZCBWZNW-TZXNXWDXSA-N	C53H86O21	InChI=1S/C53H86O21/c1-23-32(57)36(61)39(64)43(68-23)74-42-38(63)34(59)25(20-55)70-46(42)71-26-21-66-45(41(35(26)60)73-44-40(65)37(62)33(58)24(19-54)69-44)72-31-11-12-49(6)27(48(31,4)5)9-13-50(7)28(49)10-14-53-29-17-47(2,3)15-16-52(29,22-67-53)30(56)18-51(50,53)8/h23-29,31-46,54-55,57-65H,9-22H2,1-8H3/t23-,24+,25+,26-,27-,28+,29+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50+,51-,52+,53-/m0/s1	3-O-beta-D-glucopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl-13beta,28-epoxy-3beta-hydroxyolean-16-one	(3beta)-16-oxo-13,28-epoxyoleanan-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranoside		chebi:37407	chebi:36130		pmid	21928797;	;formula	C53H86O21;	;reaxys	22007803
chebi:94896				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO	GQBJBCNAEKUCKM-ISJBWFOZSA-N	InChI=1S/C29H34N4O4/c1-20-16-33(21(2)19-34)29(36)24-10-7-11-25(31-28(35)23-12-14-30-15-13-23)27(24)37-26(20)18-32(3)17-22-8-5-4-6-9-22/h4-15,20-21,26,34H,16-19H2,1-3H3,(H,31,35)/t20-,21-,26+/m0/s1	502.606	C29H34N4O4		chebi:25529		lincs	LSM-6115;	;formula	C29H34N4O4
chebi:49315				(1E,4Z)-germacrene B		(1E,5Z)-8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene	(1E,5Z)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene	204.35106	(1E,4Z)-germacra-1(10),4,7(11)-triene	C\\C1=C/CC\\C(C)=C/CC(CC1)=C(C)C	GXEGJTGWYVZSNR-JEKCHIPQSA-N	C15H24	InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6+,14-9-		chebi:49314		beilstein	2043731;	;reaxys	2043732;	;formula	C15H24;	;lipid_maps_instance	LMPR0103090010
chebi:87551				1-aminopentadecane		InChI=1S/C15H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-16H2,1H3	Pentadecylamine	CCCCCCCCCCCCCCCN	C15H33N	227.42920	pentadecan-1-amine	JPZYXGPCHFZBHO-UHFFFAOYSA-N		chebi:13759		cas	2570-26-5;	;reaxys	1744557;	;formula	C15H33N
chebi:33688				hydridohelium(1+)		[He+][H]	hydridohelium(1+)	HeH(+)	HSFAAVLNFOAYQX-UHFFFAOYSA-N	InChI=1S/HHe/h1H/q+1	5.01054	HHe				gmelin	2;	;formula	HHe
chebi:110861				4-(dimethylamino)-N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C29H50N4O5/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-28(35)12-10-15-31(4)5)13-14-26(25)38-23(3)11-8-9-16-37-27(21)19-32(6)7/h13-14,17,21-23,27,34H,8-12,15-16,18-20H2,1-7H3,(H,30,35)/t21-,22+,23-,27+/m1/s1	C29H50N4O5	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C	534.732	LTGDTYHJVMKPBL-IDIXZGLXSA-N		chebi:24995		lincs	LSM-22305;	;formula	C29H50N4O5
chebi:50711				trihomomethionine		CSCCCCCC(N)C(O)=O	2-Amino-7-(methylsulfanyl)heptanoic acid	2-amino-7-(methylsulfanyl)heptanoic acid	191.29212	InChI=1S/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)	C8H17NO2S	UKDJCWUSWYBRDM-UHFFFAOYSA-N		chebi:86315	chebi:83925	chebi:26834		kegg	C17221;	;formula	C8H17NO2S
chebi:66131				kaempferol 3-O-alpha-L-[6'''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside]		KAJMZANRKFVVKV-RGXKZFLBSA-N	C36H36O17	InChI=1S/C36H36O17/c1-15-26(42)30(46)34(53-35-31(47)29(45)27(43)23(51-35)14-48-24(41)11-4-16-2-7-18(37)8-3-16)36(49-15)52-33-28(44)25-21(40)12-20(39)13-22(25)50-32(33)17-5-9-19(38)10-6-17/h2-13,15,23,26-27,29-31,34-40,42-43,45-47H,14H2,1H3/b11-4+/t15-,23+,26-,27+,29-,30+,31+,34+,35-,36-/m0/s1	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxy-2-O-{6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}-alpha-L-mannopyranoside	740.66080	[H][C@]1(O[C@H](COC(=O)\\C=C\\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@H]1O)Oc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)cc1		chebi:36087		pmid	11738417;	;formula	C36H36O17;	;reaxys	5372831
chebi:23814				dimethylphosphinic acid		C2H7O2P	[H]OP(C)(C)=O	InChI=1S/C2H7O2P/c1-5(2,3)4/h1-2H3,(H,3,4)	GOJNABIZVJCYFL-UHFFFAOYSA-N	94.04954	dimethylphosphinic acid				cas	3283-12-3;	;um-bbd_compid	c0691;	;beilstein	1736964;	;gmelin	277809;	;formula	C2H7O2P
chebi:109238				(2S)-2-[[[4-[(4-chloroanilino)-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]hexanoic acid tert-butyl ester		JLUULHGEQBSZIV-SFHVURJKSA-N	InChI=1S/C26H36ClN5O6/c1-25(2,3)37-23(35)18(9-7-8-14-28-24(36)38-26(4,5)6)32-22(34)20-19(29-15-30-20)21(33)31-17-12-10-16(27)11-13-17/h10-13,15,18H,7-9,14H2,1-6H3,(H,28,36)(H,29,30)(H,31,33)(H,32,34)/t18-/m0/s1	C26H36ClN5O6	550.048	CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C1=C(N=CN1)C(=O)NC2=CC=C(C=C2)Cl				lincs	LSM-20635;	;formula	C26H36ClN5O6
chebi:2513				agavoside A		(25R)-12-oxo-5alpha-spirostan-3beta-yl beta-D-galactopyranoside	Agavosid A	592.76058	C33H52O9	Agavoside A	NVCUAFIUMZCPGV-RGIGLGGVSA-N	InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24-,26+,27+,28+,29-,30-,31+,32-,33-/m1/s1	[H][C@@]12CC[C@]3([H])[C@]([H])(CC(=O)[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O				cas	56857-65-9;	;kegg	C08885;	;knapsack	C00003562;	;formula	C33H52O9
chebi:104083				N-[(3,4-dimethoxyphenyl)methyl]-3-(2-pyrimidinylthio)-1-propanamine		319.424	COC1=C(C=C(C=C1)CNCCCSC2=NC=CC=N2)OC	InChI=1S/C16H21N3O2S/c1-20-14-6-5-13(11-15(14)21-2)12-17-7-4-10-22-16-18-8-3-9-19-16/h3,5-6,8-9,11,17H,4,7,10,12H2,1-2H3	IACZANRWZYQFOD-UHFFFAOYSA-N	C16H21N3O2S		chebi:51681		lincs	LSM-15441;	;formula	C16H21N3O2S
chebi:36024				trideca-2,6-dienoic acid				chebi:27105		
chebi:93664				[4-[[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]thio]methyl]phenyl]-hydroxy-methylsulfonium		ANMPJJNVRCURIU-UHFFFAOYSA-N	424.537	InChI=1S/C22H19FN3OS2/c1-29(27)19-8-2-15(3-9-19)14-28-22-25-20(16-4-6-18(23)7-5-16)21(26-22)17-10-12-24-13-11-17/h2-13,27H,14H2,1H3,(H,25,26)/q+1	C[S+](C1=CC=C(C=C1)CSC2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F)O	C22H19FN3OS2				lincs	LSM-4138;	;formula	C22H19FN3OS2
chebi:78833				11-HETE(1-)		C20H31O3	GCZRCCHPLVMMJE-RLZWZWKOSA-M	319.45890	11-hydroxy-(5Z,8Z,12E,14Z)-eicosatetraenoate	InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b9-6-,10-7-,14-11-,16-13+	(5Z,8Z,12E,14Z)-11-hydroxyicosatetraenoate	(5Z,8Z,12E,14Z)-11-hydroxyeicosatetraenoate	CCCCC\\C=C/C=C/C(O)C\\C=C/C\\C=C/CCCC([O-])=O	(5Z,8Z,12E,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate		chebi:62937	chebi:131858		formula	C20H31O3
chebi:79805				(Z)-11beta,21-Dihydroxypregna-1,4,17(20)-trien-3-one		C21H28O3	InChI=1S/C21H28O3/c1-20-9-7-15(23)11-14(20)3-5-16-17-6-4-13(8-10-22)21(17,2)12-18(24)19(16)20/h7-9,11,16-19,22,24H,3-6,10,12H2,1-2H3/b13-8-/t16-,17-,18-,19+,20-,21+/m0/s1	FIMYJWIQTVIDQB-PKJGFKEFSA-N	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC\\C2=C\\CO	328.44520				kegg	C15303;	;formula	C21H28O3
chebi:119788				N-[[5-(4-morpholinyl)-2-furanyl]methylideneamino]-2-nitrobenzamide		344.323	C16H16N4O5	GTFMHBZLVDXJST-UHFFFAOYSA-N	InChI=1S/C16H16N4O5/c21-16(13-3-1-2-4-14(13)20(22)23)18-17-11-12-5-6-15(25-12)19-7-9-24-10-8-19/h1-6,11H,7-10H2,(H,18,21)	C1COCCN1C2=CC=C(O2)C=NNC(=O)C3=CC=CC=C3[N+](=O)[O-]				lincs	LSM-31232;	;formula	C16H16N4O5
chebi:27841		chebi:473	chebi:18850		DDD		1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethane	AHJKRLASYNVKDZ-UHFFFAOYSA-N	1,1'-(2,2-dichloroethane-1,1-diyl)bis(4-chlorobenzene)	InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H	DDD	Rhothane	Dilene	tetrachlorodiphenylethane	Dichlorodiphenyldichloroethane	p,p'-DDD	1,1-dichloro-2,2-bis(p-chlorophenyl)ethane	C14H10Cl4	ClC(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	TDE	320.04000	1,1'-(2,2-dichloroethylidene)bis[4-chlorobenzene]	p,p'-TDE				wikipedia	Dichlorodiphenyldichloroethane;	;beilstein	1914072;	;kegg	C06636;	;gmelin	509095;	;formula	C14H10Cl4;	;um-bbd_compid	c0505;	;cas	72-54-8;	;pmid	19487035	9496653	21007656;	;reaxys	1914072
chebi:78878				4-chloro-7-nitrobenzofurazan		4-nitro-7-chlorobenzofurazan	IGHBXJSNZCFXNK-UHFFFAOYSA-N	InChI=1S/C6H2ClN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H	NBD-chloride	7-chloro-4-nitrobenzofurazan	4-chloro-7-nitrobenzo-2-oxa-1,3-diazole	[O-][N+](=O)c1ccc(Cl)c2nonc12	7-chloro-4-nitrobenzo-2-oxa-1,3-diazole	NBF-Cl	NBD chloride	1-chloro-4-nitrobenzoxadiazole	4-chloro-7-nitrobenzofurazan	NBD-C 1	C6H2ClN3O3	199.55100	4-chloro-7-nitro-2,1,3-benzoxadiazole				cas	10199-89-0;	;pmid	24282933	22394117	7440055	17393	6235112	22677627	2384754	22162453	17197256	7055573	1533499	435240;	;formula	C6H2ClN3O3;	;reaxys	614212
chebi:20671				5beta-furostan		5beta-furostan	CTYOUOHIEXEYAW-HWCWPYSFSA-N	[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])OC(CCC(C)C)[C@@H](C)[C@]34[H])[C@]1([H])CC2	InChI=1S/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1	386.65354	C27H46O		chebi:24130		formula	C27H46O
chebi:81280				Gentamicin X2		482.52580	HFLKNINDVFJPQT-ZFAMMYHGSA-N	InChI=1S/C19H38N4O10/c1-19(29)5-30-18(13(28)16(19)23-2)33-15-7(21)3-6(20)14(12(15)27)32-17-9(22)11(26)10(25)8(4-24)31-17/h6-18,23-29H,3-5,20-22H2,1-2H3/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1	C19H38N4O10	CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)OC[C@]1(C)O				cas	36889-17-5;	;kegg	C17702;	;formula	C19H38N4O10
chebi:87476				(25R)-7alpha,26-dihydroxycholest-4-en-3-one		C27H44O3	(7alpha,25R)-7,26-dihydroxycholest-4-en-3-one	[C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(CC4)=O)C[C@H]3O)C)[H])[H])(CC[C@@]2([C@@H](CCC[C@@H](C)CO)C)[H])[H])C	KVJVJJWIEXCECB-OICBIKJFSA-N	416.637	(25R)-7alpha,26-dihydroxycholest-4-en-3-one	InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17-,18-,21-,22+,23+,24-,25+,26+,27-/m1/s1		chebi:47788		pmid	11067870;	;formula	C27H44O3;	;reaxys	7722873
chebi:90992				20-hydroxy-6-trans-leukotriene B4		C([C@H](/C=C/C=C/C=C/[C@H](CCCC(O)=O)O)O)/C=C\\CCCCCO	C20H32O5	(5S,6E,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid	(5S,6E,8E,10E,12R,14Z)-5,12,20-trihydroxyicosatetraenoic acid	InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9+/t18-,19-/m1/s1	20-hydroxy-6-trans-LTB4	(5S,12R,20)-trihydroxy-(6E,8E,10E,14Z)-icosatetraenoic acid	PTJFJXLGRSTECQ-BILTVKSSSA-N	352.466		chebi:15904	chebi:10615	chebi:26208	chebi:25029		pmid	9675028;	;formula	C20H32O5
chebi:59943				beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-OMe		CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	methyl beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranoside	560.50030	InChI=1S/C21H36O17/c1-31-18-14(28)11(25)8(36-18)4-32-19-15(29)12(26)9(37-19)5-33-21-17(13(27)7(3-23)35-21)38-20-16(30)10(24)6(2-22)34-20/h6-30H,2-5H2,1H3/t6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18+,19+,20+,21+/m1/s1	C21H36O17	beta-D-Ara-(1->2)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-OMe	DLVJFVXILROURN-RZTFWLHVSA-N				beilstein	9106475;	;pmid	19577573;	;formula	C21H36O17
chebi:125476				1,2-dimethylisoquinolin-2-ium		InChI=1S/C11H12N/c1-9-11-6-4-3-5-10(11)7-8-12(9)2/h3-8H,1-2H3/q+1	AJUWFPYSMJNTEP-UHFFFAOYSA-N	158.220	C11H12N	CC1=[N+](C=CC2=CC=CC=C12)C				lincs	LSM-36974;	;formula	C11H12N
chebi:118300				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		395.452	InChI=1S/C22H25N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-11,13,15,18-20,26H,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18-,19+,20-/m1/s1	C22H25N3O4	OQCXBRWJDZLXCP-GEALJGNFSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3		chebi:25529		lincs	LSM-29749;	;formula	C22H25N3O4
chebi:42164				3-AMINO-ALANINE		3-AMINO-ALANINE	InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p+1/t2-/m0/s1	PECYZEOJVXMISF-REOHCLBHSA-O	105.11584	[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])[N+]([H])([H])[H]	3-ammonio-L-alanine	C3H9N2O2				pdbechem	DNP;	;formula	C3H9N2O2
chebi:108069				3-(benzenesulfonyl)-N-(3-methylphenyl)-5-triazolo[1,5-a]quinazolinamine		CC1=CC(=CC=C1)NC2=NC3=C(N=NN3C4=CC=CC=C42)S(=O)(=O)C5=CC=CC=C5	C22H17N5O2S	415.470	InChI=1S/C22H17N5O2S/c1-15-8-7-9-16(14-15)23-20-18-12-5-6-13-19(18)27-21(24-20)22(25-26-27)30(28,29)17-10-3-2-4-11-17/h2-14H,1H3,(H,23,24)	VKYYUIDNHOUPGY-UHFFFAOYSA-N				lincs	LSM-19446;	;formula	C22H17N5O2S
chebi:93886				1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol		CC1=C(C=C(C=C1)C(C2CN3CCC2CC3)(C4=CC(=C(C=C4)C)C)O)C	InChI=1S/C24H31NO/c1-16-5-7-21(13-18(16)3)24(26,22-8-6-17(2)19(4)14-22)23-15-25-11-9-20(23)10-12-25/h5-8,13-14,20,23,26H,9-12,15H2,1-4H3	C24H31NO	349.510	AIEOARPRTKSOKM-UHFFFAOYSA-N				lincs	LSM-4461;	;formula	C24H31NO
chebi:120792				[3-(1-methyl-2-pyrrolyl)-1H-pyrazol-5-yl]-[1-(2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone		CN1C=CC=C1C2=NNC(=C2)C(=O)N3CCC4=C(C3C5=CC=CC=N5)NC6=CC=CC=C46	422.483	SFBMMSWLODLMIY-UHFFFAOYSA-N	InChI=1S/C25H22N6O/c1-30-13-6-10-22(30)20-15-21(29-28-20)25(32)31-14-11-17-16-7-2-3-8-18(16)27-23(17)24(31)19-9-4-5-12-26-19/h2-10,12-13,15,24,27H,11,14H2,1H3,(H,28,29)	C25H22N6O				lincs	LSM-32234;	;formula	C25H22N6O
chebi:128395				N-[(3R,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		724.712	C35H44Cl2FN3O6S	UFTUBZJHXRESLK-YDLQOJJBSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl	InChI=1S/C35H44Cl2FN3O6S/c1-23-19-41(24(2)22-42)35(43)30-18-28(39-48(44,45)29-12-9-27(38)10-13-29)11-15-33(30)47-25(3)7-5-6-16-46-34(23)21-40(4)20-26-8-14-31(36)32(37)17-26/h8-15,17-18,23-25,34,39,42H,5-7,16,19-22H2,1-4H3/t23-,24-,25+,34+/m0/s1		chebi:24995		lincs	LSM-39950;	;formula	C35H44Cl2FN3O6S
chebi:98661				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		C23H28N2O6S	TVZJESBMTOHXDE-RAKJYXHLSA-N	InChI=1S/C23H28N2O6S/c1-32(28,29)25-16-7-8-20-18(11-16)19-12-17(30-21(14-26)23(19)31-20)13-22(27)24-10-9-15-5-3-2-4-6-15/h2-8,11,17,19,21,23,25-26H,9-10,12-14H2,1H3,(H,24,27)/t17-,19-,21-,23+/m0/s1	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCCC4=CC=CC=C4	460.545		chebi:35358		lincs	LSM-10040;	;formula	C23H28N2O6S
chebi:93968				2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[2-methoxyethoxy(oxo)methyl]-1,2'-dioxo-8-[oxo-[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-3,4-diphenyl-5'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]yl]prop-2-ynyl]propanedioic acid dimethyl ester		1007.052	COCCOC(=O)N1C2=C(C=C(C=C2)C#CCC(C(=O)OC)C(=O)OC)[C@@]3(C1=O)[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC=C(C=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N8CCN(CC8)C9=NC=CC=N9	IUBJJZDGPMLHDU-DFSPRCJXSA-N	C55H54N6O13	InChI=1S/C55H54N6O13/c1-69-32-33-73-54(68)60-42-23-18-35(12-10-17-40(49(64)70-2)50(65)71-3)34-41(42)55(52(60)67)43(48(63)58-26-28-59(29-27-58)53-56-24-11-25-57-53)45-51(66)74-46(37-15-8-5-9-16-37)44(36-13-6-4-7-14-36)61(45)47(55)38-19-21-39(22-20-38)72-31-30-62/h4-9,11,13-16,18-25,34,40,43-47,62H,17,26-33H2,1-3H3/t43-,44-,45-,46+,47+,55-/m1/s1				lincs	LSM-4552;	;formula	C55H54N6O13
chebi:75431				ghrelin		Motilin-related peptide	Human ghrelin	CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CN)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O	InChI=1S/C141H235N47O41/c1-73(2)62-92(123(213)175-90(42-48-107(150)196)135(225)185-58-22-37-102(185)132(222)176-91(138(228)229)34-21-57-160-141(155)156)177-116(206)79(28-11-15-51-142)164-112(202)76(7)162-130(220)100-35-24-60-187(100)137(227)103-38-25-61-188(103)134(224)89(31-14-18-54-145)174-115(205)81(30-13-17-53-144)168-128(218)97(69-190)181-121(211)87(43-49-109(198)199)170-113(203)80(29-12-16-52-143)165-114(204)82(32-19-55-158-139(151)152)166-117(207)84(39-45-104(147)193)169-119(209)86(41-47-106(149)195)173-133(223)111(75(5)6)184-122(212)83(33-20-56-159-140(153)154)167-118(208)85(40-46-105(148)194)171-126(216)95(65-78-67-157-72-161-78)180-120(210)88(44-50-110(200)201)172-131(221)101-36-23-59-186(101)136(226)99(71-192)183-124(214)93(63-74(3)4)178-125(215)94(64-77-26-9-8-10-27-77)179-129(219)98(70-191)182-127(217)96(68-189)163-108(197)66-146/h8-10,26-27,67,72-76,79-103,111,189-192H,11-25,28-66,68-71,142-146H2,1-7H3,(H2,147,193)(H2,148,194)(H2,149,195)(H2,150,196)(H,157,161)(H,162,220)(H,163,197)(H,164,202)(H,165,204)(H,166,207)(H,167,208)(H,168,218)(H,169,209)(H,170,203)(H,171,216)(H,172,221)(H,173,223)(H,174,205)(H,175,213)(H,176,222)(H,177,206)(H,178,215)(H,179,219)(H,180,210)(H,181,211)(H,182,217)(H,183,214)(H,184,212)(H,198,199)(H,200,201)(H,228,229)(H4,151,152,158)(H4,153,154,159)(H4,155,156,160)/t76-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,111-/m0/s1	GSSFLSPEHQRVQQRKESKKPPAKLQPR	C141H235N47O41	glycyl-L-seryl-L-seryl-L-phenylalanyl-L-leucyl-L-seryl-L-prolyl-L-alpha-glutamyl-L-histidyl-L-glutaminyl-L-arginyl-L-valyl-L-glutaminyl-L-glutaminyl-L-arginyl-L-lysyl-L-alpha-glutamyl-L-seryl-L-lysyl-L-lysyl-L-prolyl-L-prolyl-L-alanyl-L-lysyl-L-leucyl-L-glutaminyl-L-prolyl-L-arginine	Gastric MLTRP	3244.66490	BGHSOEHUOOAYMY-JTZMCQEISA-N	Gly-Ser-Ser-Phe-Leu-Ser-Pro-Glu-His-Gln-Arg-Val-Gln-Gln-Arg-Lys-Glu-Ser-Lys-Lys-Pro-Pro-Ala-Lys-Leu-Gln-Pro-Arg	Ghrelin (human)		chebi:15841	chebi:25905		wikipedia	Ghrelin;	;kegg	C16025;	;formula	C141H235N47O41;	;cas	304853-26-7;	;pmid	23481295	23843943	23989358	23698230	23652386	23316086	23965296	23778458	23847595	23982275	23524619	23159561	23278489	23704134	23808302	23652399	23307791	23428971	23631903	23317782	23804489	23359315	23652420	23178701	23624808;	;reaxys	10148432
chebi:93833				2-amino-5-oxo-4-phenyl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylic acid methyl ester		C24H21F3N2O3	COC(=O)C1=C(N(C2=C(C1C3=CC=CC=C3)C(=O)CCC2)C4=CC=CC(=C4)C(F)(F)F)N	InChI=1S/C24H21F3N2O3/c1-32-23(31)21-19(14-7-3-2-4-8-14)20-17(11-6-12-18(20)30)29(22(21)28)16-10-5-9-15(13-16)24(25,26)27/h2-5,7-10,13,19H,6,11-12,28H2,1H3	UFURXKHEKMHLRH-UHFFFAOYSA-N	442.431				lincs	LSM-4378;	;formula	C24H21F3N2O3
chebi:120139				2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide		410.467	OPJMBNVAUHUOES-XUVXKRRUSA-N	InChI=1S/C22H26N4O4/c27-15-20-19(26-22(29)13-17-3-1-2-9-24-17)5-4-18(30-20)14-21(28)25-12-8-16-6-10-23-11-7-16/h1-7,9-11,18-20,27H,8,12-15H2,(H,25,28)(H,26,29)/t18-,19+,20+/m0/s1	C22H26N4O4	C1=CC=NC(=C1)CC(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCCC3=CC=NC=C3				lincs	LSM-31582;	;formula	C22H26N4O4
chebi:114015				2-fluoro-N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		InChI=1S/C29H33FN2O6S/c1-19-16-32(20(2)18-33)39(35,36)28-13-12-22(21-8-7-9-23(14-21)37-4)15-26(28)38-27(19)17-31(3)29(34)24-10-5-6-11-25(24)30/h5-15,19-20,27,33H,16-18H2,1-4H3/t19-,20-,27-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO	556.648	TXBXSWUOPNBBNR-OSOCVKALSA-N	C29H33FN2O6S				lincs	LSM-25447;	;formula	C29H33FN2O6S
chebi:132479				N-stearoyltaurine		2-(octadecanoylamino)ethane-1-sulfonic acid	N-octadecanoyl-taurine	N-stearoyl taurine	C20H41NO4S	C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCCCC	N-octadecanoyltaurine	N-stearoyl-taurine	391.611	LMIJIHJZVURGQK-UHFFFAOYSA-N	InChI=1S/C20H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h2-19H2,1H3,(H,21,22)(H,23,24,25)		chebi:132474		reaxys	17116739;	;formula	C20H41NO4S;	;lipid_maps_instance	LMFA08020078
chebi:108535				4-[5-(prop-2-ynylthio)-3H-1,3,4-oxadiazol-2-ylidene]-1-cyclohexa-2,5-dienone		YCWFKFZEPIOIRO-UHFFFAOYSA-N	InChI=1S/C11H8N2O2S/c1-2-7-16-11-13-12-10(15-11)8-3-5-9(14)6-4-8/h1,3-6,12H,7H2	232.260	C11H8N2O2S	C#CCSC1=NNC(=C2C=CC(=O)C=C2)O1				lincs	LSM-19909;	;formula	C11H8N2O2S
chebi:30730				ethylenediaminetetraacetatoferrate(2-)		Iron(II)-edta	(ethane-1,2-diyldinitrilo)tetraacetatoferrate(II)	JVXHQHGWBAHSSF-UHFFFAOYSA-J	(ethane-1,2-diyldinitrilo)tetraacetatoferrate(2-)	Fe(II)-Edta	C10H12FeN2O8	[Fe++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O	[Fe(edta)](2-)	InChI=1S/C10H16N2O8.Fe/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-4	344.05596				cas	15651-72-6;	;gmelin	32930;	;formula	C10H12FeN2O8
chebi:74185				N-tetracosenoyl-C17-sphingosine		N-tetracosenoyl-heptadecasphingosine	Cer(d17:1/24:1)	N-tetracosanoylheptadecasphing-4-enine	N-tetracosenoyl-C17-sphing-4-enine	C41H79NO3	N-tetracosenoylheptadecasphingosine	CCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC([*])=O	634.07086	N-C24:1-C17-sphingosine		chebi:17761		formula	C41H79NO3
chebi:102663				N-[(2R,3R)-4-[(4-fluorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide		InChI=1S/C21H29FN4O5S/c1-15(20(31-4)13-25(3)21(28)19-11-23-9-10-24-19)12-26(16(2)14-27)32(29,30)18-7-5-17(22)6-8-18/h5-11,15-16,20,27H,12-14H2,1-4H3/t15-,16-,20+/m1/s1	468.544	DJBLUNZOFTWTAE-QINHECLXSA-N	C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@H](CN(C)C(=O)C2=NC=CN=C2)OC	C21H29FN4O5S		chebi:35358		lincs	LSM-14010;	;formula	C21H29FN4O5S
chebi:79113				1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine		PSer(18:0/20:4w6)	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphoserine	InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,40-41H,3-10,12,14-16,18,20-21,23,25-27,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,19-17-,24-22-,30-28-/t40-,41+/m1/s1	Phosphatidylserine(18:0/20:4)	PSer(18:0/20:4)	PSer(38:4)	Phosphatidylserine(38:4)	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphoserine	SVOUGFFDROZBJI-DNALCEECSA-N	PSer(18:0/20:4n6)	Phosphatidylserine(18:0/20:4w6)	PS(18:0/20:4(5Z,8Z,11Z,14Z))	PS(18:0/20:4)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	C44H78NO10P	PS(18:0/20:4n6)	PS(38:4)	O-{hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}-L-serine	PS(18:0/20:4w6)	Phosphatidylserine(18:0/20:4n6)	812.06460		chebi:11750		hmdb	HMDB12383;	;reaxys	7067341;	;formula	C44H78NO10P;	;lipid_maps_instance	LMGP03010039
chebi:64343				trans-2-[3-(4-tert-butylphenyl)-2-methyl-2-propenylidene]malononitrile		trans-2-[3-(4-t-butylphenyl)-2-methyl-2-propenylidene]malononitrile	250.33820	DCTB	[(2E)-3-(4-tert-butylphenyl)-2-methylprop-2-en-1-ylidene]propanedinitrile	C17H18N2	OIASAVWSBWJWBR-UKTHLTGXSA-N	InChI=1S/C17H18N2/c1-13(10-15(11-18)12-19)9-14-5-7-16(8-6-14)17(2,3)4/h5-10H,1-4H3/b13-9+	(2E)-2-[3-(4-tert-butylphenyl)-2-methylprop-2-en-1-ylidene]malononitrile	C\\C(C=C(C#N)C#N)=C/c1ccc(cc1)C(C)(C)C		chebi:51308		reaxys	8913051;	;formula	C17H18N2
chebi:100896				2-[(3R,6aS,8S,10aS)-1-(cyclohexylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide		InChI=1S/C25H37FN2O4/c26-20-8-6-18(7-9-20)13-27-25(30)12-22-10-11-23-24(32-22)17-31-16-21(29)15-28(23)14-19-4-2-1-3-5-19/h6-9,19,21-24,29H,1-5,10-17H2,(H,27,30)/t21-,22+,23+,24-/m1/s1	C1CCC(CC1)CN2C[C@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)NCC4=CC=C(C=C4)F)O	CEWCLCSAKAWIOS-NAVOZUGXSA-N	C25H37FN2O4	448.572				lincs	LSM-12270;	;formula	C25H37FN2O4
chebi:2082				5-hydroxyxanthotoxin		4-hydroxy-9-methoxy-7H-furo[3,2-g]benzopyran-7-one	232.18890	COc1c2occc2c(O)c2ccc(=O)oc12	C12H8O5	5-hydroxy-8-methoxypsoralen	XPFCGZWOHNGDSP-UHFFFAOYSA-N	InChI=1S/C12H8O5/c1-15-12-10-7(4-5-16-10)9(14)6-2-3-8(13)17-11(6)12/h2-5,14H,1H3	4-hydroxy-9-methoxy-7H-furo[3,2-g]chromen-7-one	5-Hydroxyxanthotoxin				beilstein	226874;	;kegg	C02951;	;pmid	2886306	22930555	23234138	18589748	17703773;	;formula	C12H8O5;	;reaxys	226874
chebi:73327				1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphate(2-)		[O-]P([O-])(=O)OC[C@@H](COC=C[*])OC([*])=O	C6H7O7PR2	1-O-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphate	plasmenate		chebi:73332		kegg	C15647;	;formula	C6H7O7PR2
chebi:119574				N-henicosanoyl-15-methylhexadecasphingosine-1-phosphocholine		759.136	(2S,3R,4E)-2-(henicosanoylamino)-3-hydroxy-15-methylhexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	InChI=1S/C43H87N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30-33-36-43(47)44-41(39-51-52(48,49)50-38-37-45(4,5)6)42(46)35-32-29-26-23-21-22-25-28-31-34-40(2)3/h32,35,40-42,46H,7-31,33-34,36-39H2,1-6H3,(H-,44,47,48,49)/b35-32+/t41-,42+/m0/s1	N-henicosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine	C(CCCCCCC(C)C)CC\\C=C\\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]	SM 38:1;2	SM (d17:1;2/21:0)	C43H87N2O6P	HMQRZNBWVNRNRL-UXROQNIDSA-N		chebi:72523		pmid	23894595;	;formula	C43H87N2O6P
chebi:93046				7-amino-N-cyclohexyl-N,1-dimethyl-2-thiazolo[3,2-a]benzimidazolecarboxamide		KCBXOMYXOBVLED-UHFFFAOYSA-N	342.460	C18H22N4OS	InChI=1S/C18H22N4OS/c1-11-16(17(23)21(2)13-6-4-3-5-7-13)24-18-20-14-9-8-12(19)10-15(14)22(11)18/h8-10,13H,3-7,19H2,1-2H3	CC1=C(SC2=NC3=C(N12)C=C(C=C3)N)C(=O)N(C)C4CCCCC4				lincs	LSM-3328;	;formula	C18H22N4OS
chebi:128922				LSM-40474		NGLDGHULOYFZMR-MQSCRBSSSA-N	CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2CO)C(=O)CC3=CN=CC=C3)CNC(=O)C	C23H27N3O3	InChI=1S/C23H27N3O3/c1-3-5-17-7-9-19(10-8-17)23-20(14-25-16(2)28)26(21(23)15-27)22(29)12-18-6-4-11-24-13-18/h3-11,13,20-21,23,27H,12,14-15H2,1-2H3,(H,25,28)/t20-,21-,23-/m1/s1	393.480				lincs	LSM-40474;	;formula	C23H27N3O3
chebi:78745				icas#20		489.60110	11R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-dodecanoic acid	AFPJDDPSVYDRDB-DRONAGRDSA-N	(11R)-11-[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyloxy]dodecanoic acid	(11R)-11-({(2R,3R,5R,6S)-3-hydroxy-5-[(1H-indol-3-ylcarbonyl)oxy]-6-methyltetrahydro-2H-pyran-2-yl}oxy)dodecanoic acid	C27H39NO7	InChI=1S/C27H39NO7/c1-18(12-8-6-4-3-5-7-9-15-25(30)31)33-27-23(29)16-24(19(2)34-27)35-26(32)21-17-28-22-14-11-10-13-20(21)22/h10-11,13-14,17-19,23-24,27-29H,3-9,12,15-16H2,1-2H3,(H,30,31)/t18-,19+,23-,24-,27-/m1/s1	C[C@H](CCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12	(11R)-11-[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyloxy]lauric acid		chebi:79024	chebi:25384		smid	icas%2320%0D;	;cas	1355683-09-8;	;reaxys	22233501;	;formula	C27H39NO7;	;pmid	22239548
chebi:31555				Erythromycin ethylsuccinate		CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C	C43H75NO16	InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1	NSYZCCDSJNWWJL-YXOIYICCSA-N	862.054	Erythromycin ethylsuccinate		chebi:25106		cas	1264-62-6;	;lincs	LSM-3144;	;kegg	D01361	C12796;	;formula	C43H75NO16
chebi:48579				adamantanol		adamantanols		chebi:30879		formula	
chebi:128567				N-(2-aminophenyl)-N'-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide		635.838	GHZMXVOCHVGOQG-NSTRGFCRSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	C36H53N5O5	InChI=1S/C36H53N5O5/c1-25-21-41(26(2)24-42)36(45)28-15-12-18-31(35(28)46-32(25)23-40(3)22-27-13-6-4-7-14-27)39-34(44)20-9-5-8-19-33(43)38-30-17-11-10-16-29(30)37/h10-12,15-18,25-27,32,42H,4-9,13-14,19-24,37H2,1-3H3,(H,38,43)(H,39,44)/t25-,26+,32+/m0/s1				lincs	LSM-40121;	;formula	C36H53N5O5
chebi:11807				5-hydroxy-6-methylpyridine-3,4-dicarboxylate		LVJJEIJOKPHQOU-UHFFFAOYSA-L	5-hydroxy-6-methylpyridine-3,4-dicarboxylate	Cc1ncc(C([O-])=O)c(C([O-])=O)c1O	195.12904	C8H5NO5	InChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)/p-2		chebi:36173		formula	C8H5NO5
chebi:59850				A. haemolyticus strain 57 O-specific polysaccharide		[(->3)-alpha-D-QuipNAc4N[(S)-3-hydroxybutyryl]-(1->4)-beta-D-ManpNAcA-(1->4)-beta-D-GulpNAc3OAcA(1->)]n	707.63440	[(->3)-alpha-D-QuiNAc4N[(S)-3-hydroxybutyryl]-(1->4)-beta-D-ManNAcA-(1->4)-beta-D-GulNAc3OAcA(1->)]n	A. haemolyticus strain 57 O-PS repeating unit	Acinetobacter haemolyticus strain 57 O-PS repeating unit	C28H41N3O18				pmid	10406970;	;formula	C28H41N3O18
chebi:63795				all-trans-4-hydroxyretinoic acid		KGUMXGDKXYTTEY-FRCNGJHJSA-N	(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-hydroxy-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid	4-hydroxy-(7E,9E,11E,13E)-retinoic acid	C20H28O3	CC(\\C=C\\C1=C(C)C(O)CCC1(C)C)=C/C=C/C(C)=C/C(O)=O	InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+	(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethyl-1-cyclohexenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid	4-hydroxy-all-trans-retinoic acid	4-hydroxyretinoic acid	316.43450	(7E,9E,11E,13E)-4-hydroxyretinoic acid				kegg	C16677;	;hmdb	HMDB06254;	;formula	C20H28O3;	;lipid_maps_instance	LMPR01090025;	;cas	66592-72-1;	;reaxys	2879131
chebi:125304				LSM-36775		InChI=1S/C26H27ClN2O4/c27-20-12-10-17(11-13-20)16-28-24(31)15-19-7-2-1-3-9-23(30)29-25-21-8-5-4-6-18(21)14-22(25)33-26(19)32/h1-2,4-6,8,10-13,19,22,25H,3,7,9,14-16H2,(H,28,31)(H,29,30)/t19-,22-,25+/m0/s1	466.957	C1CC(=O)N[C@H]2[C@H](CC3=CC=CC=C23)OC(=O)[C@@H](CC=C1)CC(=O)NCC4=CC=C(C=C4)Cl	GWFKHZRABSRIEY-KIVTUJJHSA-N	C26H27ClN2O4		chebi:24995		lincs	LSM-36775;	;formula	C26H27ClN2O4
chebi:34250				anthraflavic acid		2,6-Dihydroxyanthraquinone	2,6-dihydroxy-9,10-anthracenedione	240.21092	anthraflavin	2,6-dihydroxy-9,10-anthraquinone	2,6-dihydroxyanthra-9,10-quinone	Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1	APAJFZPFBHMFQR-UHFFFAOYSA-N	InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H	2,6-dihydroxyanthracene-9,10-dione	C14H8O4	anthraflavic acid	Az-F		chebi:37484		beilstein	2054127;	;kegg	C14267;	;formula	C14H8O4;	;gmelin	29519;	;cas	84-60-6;	;pmid	3209131	3492267	3128399	3918802	3282161	14500876	863051	3802081	8304922	3689794;	;reaxys	2054127
chebi:33410				arsonite(1-)		[H][As](O)[O-]	108.93628	hydridohydroxidooxidoarsenate(1-)	[AsHO(OH)](-)	AsH2O2	JGFRDTAHDQVRFS-UHFFFAOYSA-N	hydrogen arsonite	InChI=1S/AsH2O2/c2-1-3/h1-2H/q-1				formula	AsH2O2
chebi:19812				24-methylenecholesterol		InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1	Ostreasterol	24-methylene-cholest-5-en-3beta-ol	ergosta-5,24(28)-dien-3beta-ol	C28H46O	Chalinasterol	INDVLXYUCBVVKW-PXBBAZSNSA-N	398.66424	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C	24-methylencholesterol		chebi:35348		beilstein	2339271;	;kegg	C15781;	;formula	C28H46O;	;lipid_maps_instance	LMST01030099;	;cas	474-63-5;	;knapsack	C00007271
chebi:37711				phosphatidyl oligosaccharide		phosphatidyl oligosaccharides		chebi:24397		formula	
chebi:77444				1-undecene		1-Hendecene	Undecene-1	Undecene	InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,4-11H2,2H3	n-1-Undecene	alpha-Undecene	alpha-Undecylene	154.29240	undec-1-ene	DCTOHCCUXLBQMS-UHFFFAOYSA-N	C11H22	alpha-Nonylethylene	alpha-undecene	CCCCCCCCCC=C		chebi:32878		cas	821-95-4;	;hmdb	HMDB29551;	;formula	C11H22
chebi:89629				Methyl propyl disulfide		Propyl methyl disulfide	CCCSSC	Methyldithiopropane	Methyl N-propyl disulfide	PUCHCUYBORIUSM-UHFFFAOYSA-N	1-(Methyldisulfanyl)propane	2,3-Dithiahexane	C4H10S2	Disulfide, methyl propyl	1-(methyldisulfanyl)propane	InChI=1S/C4H10S2/c1-3-4-6-5-2/h3-4H2,1-2H3	Methyl propyl disulphide	FEMA 3201	122.255		chebi:35489		cas	2179-60-4;	;hmdb	HMDB31872;	;pmid	19167006;	;formula	C4H10S2
chebi:6731				melezitose		alpha-D-glucopyranosyl-(1->3)-beta-D-fructofuranosyl alpha-D-glucopyranoside	Melizitose	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1	O-alpha-D-glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside	QWIZNVHXZXRPDR-WSCXOGSTSA-N	504.43710	Melezitose	C18H32O16				wikipedia	Melezitose;	;kegg	C08243;	;hmdb	HMDB11730;	;formula	C18H32O16;	;cas	597-12-6;	;metacyc	CPD-13409;	;pmid	24667145	21896277	13445686;	;knapsack	C00001141;	;reaxys	99539
chebi:2932				Austrobailignan 1		Austrobailignan 1	InChI=1S/C21H18O7/c1-23-16-4-11(5-17-20(16)28-9-27-17)18-13-6-15-14(25-8-26-15)3-10(13)2-12-7-24-21(22)19(12)18/h3-6,12,18-19H,2,7-9H2,1H3/t12-,18+,19-/m0/s1	382.364	COc1cc(cc2OCOc12)[C@H]1[C@@H]2[C@H](COC2=O)Cc2cc3OCOc3cc12	C21H18O7	GROYKMASYUMFER-RQUSPXKASA-N		chebi:25000		cas	55955-07-2;	;kegg	C10546;	;knapsack	C00002589;	;formula	C21H18O7
chebi:93410				6-(3-chloroanilino)-9-ethyl-2-purinecarbonitrile		RYGLALTWQJAUSB-UHFFFAOYSA-N	CCN1C=NC2=C1N=C(N=C2NC3=CC(=CC=C3)Cl)C#N	C14H11ClN6	InChI=1S/C14H11ClN6/c1-2-21-8-17-12-13(19-11(7-16)20-14(12)21)18-10-5-3-4-9(15)6-10/h3-6,8H,2H2,1H3,(H,18,19,20)	298.731				lincs	LSM-3801;	;formula	C14H11ClN6
chebi:68008				lehualide H		COc1c(C)c(CCCCCCCCCCSC(C)=O)oc(=O)c1OC	384.53000	InChI=1S/C20H32O5S/c1-15-17(25-20(22)19(24-4)18(15)23-3)13-11-9-7-5-6-8-10-12-14-26-16(2)21/h5-14H2,1-4H3	C20H32O5S	OSDVFVPBWCZVHJ-UHFFFAOYSA-N	S-[10-(3,4-dimethoxy-5-methyl-2-oxo-2H-pyran-6-yl)decyl] ethanethioate		chebi:51277	chebi:75885	chebi:25698		reaxys	21452355;	;formula	C20H32O5S;	;pmid	21351759
chebi:21092				D-glucitol 3-phosphate		RSCVCIHYYQHRMQ-JGWLITMVSA-N	[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(OP(O)(O)=O)[C@@]([H])(O)CO	InChI=1S/C6H15O9P/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5-,6-/m1/s1	262.15166	D-sorbitol 3-phosphate	C6H15O9P	3-O-phosphono-D-glucitol	D-glucitol 3-(dihydrogen phosphate)				formula	C6H15O9P
chebi:115827				4-fluoro-N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-11-10-20(27-24(30)18-6-8-19(26)9-7-18)12-21(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17-,23-/m0/s1	457.539	GLKVRACLSULUNI-QQMNAOGKSA-N	C25H32FN3O4	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-27284;	;formula	C25H32FN3O4
chebi:89908				PC(P-18:1(11Z)/24:0)		PC(18:1n7/24:0)	PC(18:1w7/24:0)	Phosphatidylcholine(42:1)	FKJFQKGICJZAJQ-XWKRXFSPSA-N	C50H98NO7P	PC(18:1/24:0)	GPCho(18:1n7/24:0)	GPCho(18:1/24:0)	Phosphatidylcholine(18:1/24:0)	Lecithin	C([C@](CO/C=C\\CCCCCCCC/C=C\\CCCCCC)([H])OC(CCCCCCCCCCCCCCCCCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C50H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h17,19,42,45,49H,6-16,18,20-41,43-44,46-48H2,1-5H3/b19-17-,45-42-/t49-/m1/s1	GPCho(42:1)	PC aa C42:1	PC(42:1)	Phosphatidylcholine(18:1n7/24:0)	trimethyl(2-{[(2R)-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-2-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)azanium	GPCho(18:1w7/24:0)	856.291	Phosphatidylcholine(18:1w7/24:0)	1-(1-Enyl-vaccenoyl)-2-lignoceroyl-sn-glycero-3-phosphocholine		chebi:36313		hmdb	HMDB11296;	;formula	C50H98NO7P
chebi:103877				N-[4-[2-(3-benzamido-1-pyridin-1-iumyl)-1-oxoethyl]phenyl]benzamide		VARJULNXGISUBP-UHFFFAOYSA-O	InChI=1S/C27H21N3O3/c31-25(20-13-15-23(16-14-20)28-26(32)21-8-3-1-4-9-21)19-30-17-7-12-24(18-30)29-27(33)22-10-5-2-6-11-22/h1-18H,19H2,(H-,28,29,31,32,33)/p+1	C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)C[N+]3=CC=CC(=C3)NC(=O)C4=CC=CC=C4	C27H22N3O3	436.483		chebi:22702		lincs	LSM-15230;	;formula	C27H22N3O3
chebi:25384				monocarboxylic acid		monocarboxylic acid	monocarboxylic acids		chebi:33575		
chebi:130772				1-[(2S,3R)-6-[(4-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone		NZNKLGUAWMZMPQ-WOJBJXKFSA-N	370.873	InChI=1S/C21H23ClN2O2/c1-15(26)24-19(12-25)20(17-5-3-2-4-6-17)21(24)13-23(14-21)11-16-7-9-18(22)10-8-16/h2-10,19-20,25H,11-14H2,1H3/t19-,20-/m1/s1	C21H23ClN2O2	CC(=O)N1[C@@H]([C@H](C12CN(C2)CC3=CC=C(C=C3)Cl)C4=CC=CC=C4)CO				lincs	LSM-42321;	;formula	C21H23ClN2O2
chebi:92197				1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine		C28H30F2N2O	C1CN(CCN1CCOC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC=CC4=CC=CC=C4	InChI=1S/C28H30F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-15,28H,16-22H2	DASHZBBQOARCMQ-UHFFFAOYSA-N	448.548				lincs	LSM-2236;	;formula	C28H30F2N2O
chebi:44379				2-aminoadenosine 5'-(dihydrogen phosphate)		[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H])n1c([H])nc2c(nc(nc12)N([H])[H])N([H])[H]	362.23610	C10H15N6O7P	((2R,3S,4R,5S)-5-(2,6-DIAMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE	2-aminoadenosine 5'-(dihydrogen phosphate)	InChI=1S/C10H15N6O7P/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,19,20,21)(H4,11,12,14,15)/t3-,5-,6-,9-/m1/s1	KQJMOJABMFAPCE-UUOKFMHZSA-N		chebi:37021		pdbechem	N6G;	;formula	C10H15N6O7P
chebi:119686				4-[[[(2R,3S)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C29H37N3O5	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	InChI=1S/C29H37N3O5/c1-19-15-32(20(2)18-33)28(34)25-13-24(22-7-5-4-6-8-22)14-30-27(25)37-26(19)17-31(3)16-21-9-11-23(12-10-21)29(35)36/h7,9-14,19-20,26,33H,4-6,8,15-18H2,1-3H3,(H,35,36)/t19-,20-,26-/m0/s1	PFCOQLZGWKMRNP-DYLHXGEVSA-N	507.622		chebi:22723		lincs	LSM-31131;	;formula	C29H37N3O5
chebi:89609				O-methoxycatechol-O-sulphate		C=1(C=CC=CC1OC)OS(=O)(=O)O	2-Methoxyphenyl hydrogen sulphate	(2-methoxyphenyl) hydrogen sulfate	(2-methoxyphenyl)oxidanesulfonic acid	2-Methoxyphenyl hydrogen sulfate	(2-methoxyphenyl) hydrogen sulphate	C7H8O5S	204.202	AQTYXAPIHMXAAV-UHFFFAOYSA-N	InChI=1S/C7H8O5S/c1-11-6-4-2-3-5-7(6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)		chebi:51683		hmdb	HMDB60013;	;pmid	22827565;	;formula	C7H8O5S
chebi:128049				1-[(3aS,4R,9bR)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(4-morpholinyl)ethanone		CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C#CC4=CC=C(C=C4)OC)C(=O)CN5CCOCC5)CO	InChI=1S/C28H33N3O4/c1-29-25-10-7-21(4-3-20-5-8-22(34-2)9-6-20)17-24(25)28-23(26(29)19-32)11-12-31(28)27(33)18-30-13-15-35-16-14-30/h5-10,17,23,26,28,32H,11-16,18-19H2,1-2H3/t23-,26+,28-/m1/s1	IJBFXWDDXVRANN-RXWNPYQGSA-N	475.580	C28H33N3O4				lincs	LSM-39605;	;formula	C28H33N3O4
chebi:51358				aziridine aldehyde		aziridinoaldehydes	aziridine aldehydes		chebi:17478		formula	
chebi:61094				alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol		alpha-D-galactosyl-(1->3)-alpha-D-glucosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-D-ribitol	UIUWNJUZYVYFPZ-GVNQVVGMSA-N	InChI=1S/C23H42O19/c1-6-11(30)19(16(35)22(37-6)40-18(7(28)2-24)8(29)3-25)41-23-17(36)20(13(32)10(5-27)39-23)42-21-15(34)14(33)12(31)9(4-26)38-21/h6-36H,2-5H2,1H3/t6-,7-,8+,9+,10+,11-,12-,13+,14-,15+,16+,17+,18-,19+,20-,21+,22-,23+/m0/s1	622.56820	alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-D-ribitol	alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-D-ribitol	C23H42O19	alpha-D-Gal-(1->3)-alpha-D-Glc-(1->3)-alpha-L-Rha-(1->3)-D-ribitol	C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O				pmid	19856369;	;formula	C23H42O19
chebi:48565				methyl 17-hydroxy-20xi-yohimban-16-carboxylate		BLGXFZZNTVWLAY-UHFFFAOYSA-N	C21H26N2O3	methyl 17-hydroxy-20xi-yohimban-16-carboxylate	354.44282	InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3	COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12		chebi:25248		beilstein	97273;	;lincs	LSM-1614;	;formula	C21H26N2O3
chebi:48572				pseudocoenzyme B12		C58H83CoN16O14PR	pseudocoenzymes B12	[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[nH]c4ncnc(N)c34)\\C(N1[Co+][*])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O	1318.28540		chebi:23341		pmid	18083805;	;formula	C58H83CoN16O14PR
chebi:95747				1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[4-(4-methyl-1-piperazinyl)phenyl]urea		InChI=1S/C28H44N8O4/c1-21-16-36(22(2)19-37)27(38)6-5-11-35-17-24(30-31-35)20-40-26(21)18-33(4)28(39)29-23-7-9-25(10-8-23)34-14-12-32(3)13-15-34/h7-10,17,21-22,26,37H,5-6,11-16,18-20H2,1-4H3,(H,29,39)/t21-,22-,26+/m1/s1	C28H44N8O4	AFGWKCDRVGDDFW-DRLORSAXSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCN(CC4)C)N=N2)[C@H](C)CO	556.701		chebi:24995		lincs	LSM-7126;	;formula	C28H44N8O4
chebi:95873				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzamide		443.540	C23H33N5O4	KNHKBBCFGVHHOP-UEXGIBASSA-N	InChI=1S/C23H33N5O4/c1-17-12-28(18(2)15-29)22(30)10-7-11-27-13-20(24-25-27)16-32-21(17)14-26(3)23(31)19-8-5-4-6-9-19/h4-6,8-9,13,17-18,21,29H,7,10-12,14-16H2,1-3H3/t17-,18+,21-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3=CC=CC=C3)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-7252;	;formula	C23H33N5O4
chebi:109540				3,4-dichloro-2-benzopyran-1-one		InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H	C1=CC=C2C(=C1)C(=C(OC2=O)Cl)Cl	215.033	SUGXUUGGLDCZKB-UHFFFAOYSA-N	C9H4Cl2O2		chebi:38758		lincs	LSM-20945;	;formula	C9H4Cl2O2
chebi:102734				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(2-thiazolylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide		VRNJYJIECLSBHX-LFGUQSLTSA-N	465.995	C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=NC=CS3)O)O[C@H]1CC(=O)NCC4=CC=CC=C4Cl	InChI=1S/C22H28ClN3O4S/c23-18-4-2-1-3-15(18)10-25-21(28)9-17-5-6-19-20(30-17)14-29-13-16(27)11-26(19)12-22-24-7-8-31-22/h1-4,7-8,16-17,19-20,27H,5-6,9-14H2,(H,25,28)/t16-,17-,19-,20+/m1/s1	C22H28ClN3O4S				lincs	LSM-14080;	;formula	C22H28ClN3O4S
chebi:121935				1-(4-ethoxyphenyl)-3-(6-quinoxalinyl)urea		CJZDEQNTXMKDDB-UHFFFAOYSA-N	CCOC1=CC=C(C=C1)NC(=O)NC2=CC3=NC=CN=C3C=C2	InChI=1S/C17H16N4O2/c1-2-23-14-6-3-12(4-7-14)20-17(22)21-13-5-8-15-16(11-13)19-10-9-18-15/h3-11H,2H2,1H3,(H2,20,21,22)	C17H16N4O2	308.335				lincs	LSM-33378;	;formula	C17H16N4O2
chebi:26167		chebi:8283		polar amino acid		Polar amino acid	polar amino acids		chebi:33709		kegg	C06699;	;formula	
chebi:119352				LSM-30801		454.560	CCOC(=O)N(C)C[C@H]1[C@@H](CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO1)[C@@H](C)CO)C	C26H34N2O5	InChI=1S/C26H34N2O5/c1-5-32-26(31)27(4)15-24-18(2)14-28(19(3)16-29)25(30)23-13-9-8-12-22(23)21-11-7-6-10-20(21)17-33-24/h6-13,18-19,24,29H,5,14-17H2,1-4H3/t18-,19+,24+/m1/s1	SVRUDDLQEWNAQN-IMWIBFENSA-N				lincs	LSM-30801;	;formula	C26H34N2O5
chebi:2301				8-(1,1-dimethylallyl)kaempferide		3,5,7-trihydroxy-4'-methoxy-8-(1,1-dimethylprop-2-en-1-yl)flavone	InChI=1S/C21H20O6/c1-5-21(2,3)16-14(23)10-13(22)15-17(24)18(25)19(27-20(15)16)11-6-8-12(26-4)9-7-11/h5-10,22-23,25H,1H2,2-4H3	COc1ccc(cc1)-c1oc2c(c(O)cc(O)c2c(=O)c1O)C(C)(C)C=C	C21H20O6	ZETKATWNOCCPNF-UHFFFAOYSA-N	368.37990	3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(2-methylbut-3-en-2-yl)-4H-1-benzopyran-4-one	8-(1,1-DMA)kaempferide		chebi:25401	chebi:52267		kegg	C11580;	;knapsack	C00005004;	;reaxys	3569838;	;formula	C21H20O6;	;lipid_maps_instance	LMPK12110560
chebi:131000				LSM-42548		CN1CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	PPQNLGLVWDESKN-BKJQLSFMSA-N	InChI=1S/C29H35N3O5/c1-31-15-14-23-12-13-25(35-3)26(37-23)19-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23+,25+,26+/m0/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-42548;	;formula	C29H35N3O5
chebi:98577				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		488.645	InChI=1S/C25H36N4O4S/c1-6-7-23(30)27-19-8-9-21-20(12-19)25(31)28(4)14-22(32-5)17(2)13-29(18(3)16-33-21)15-24-26-10-11-34-24/h8-12,17-18,22H,6-7,13-16H2,1-5H3,(H,27,30)/t17-,18+,22-/m1/s1	LLNFNSHBDLACGS-KGVIQGDOSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C	C25H36N4O4S		chebi:24995		lincs	LSM-9956;	;formula	C25H36N4O4S
chebi:68938				(+-)-chartaceone F		OC(=O)CCCC(\\C=C\\c1ccccc1)c1c(O)c(C(CCCC(O)=O)\\C=C\\c2ccccc2)c2OC(CC(=O)c2c1O)c1ccccc1	VDGBAYIBHQEDHS-BQASJOSNSA-N	660.75150	(6E,6'E)-5,5'-(5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-chromene-6,8-diyl)bis(7-phenylhept-6-enoic acid)	InChI=1S/C41H40O8/c42-32-26-33(29-16-8-3-9-17-29)49-41-37(31(19-11-21-35(45)46)25-23-28-14-6-2-7-15-28)39(47)36(40(48)38(32)41)30(18-10-20-34(43)44)24-22-27-12-4-1-5-13-27/h1-9,12-17,22-25,30-31,33,47-48H,10-11,18-21,26H2,(H,43,44)(H,45,46)/b24-22+,25-23+	C41H40O8		chebi:35692	chebi:38749		pmid	22050318;	;formula	C41H40O8;	;reaxys	22123630
chebi:97364				methyl 2-[(1R,3S,4aR,9aS)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate		InChI=1S/C15H19NO5/c1-19-14(18)6-9-5-11-10-4-8(16)2-3-12(10)21-15(11)13(7-17)20-9/h2-4,9,11,13,15,17H,5-7,16H2,1H3/t9-,11+,13+,15-/m0/s1	COC(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)N	HQNYHUFQGPMYGV-XKFJNSEWSA-N	C15H19NO5	293.316				lincs	LSM-8743;	;formula	C15H19NO5
chebi:66823				ophioglonin		314.24640	3,4,8,10-tetrahydroxyisochromeno[4,3-b]chromen-7(5H)-one	XUFSGVREMRKLBR-UHFFFAOYSA-N	InChI=1S/C16H10O7/c17-6-3-10(19)12-11(4-6)23-15-7-1-2-9(18)13(20)8(7)5-22-16(15)14(12)21/h1-4,17-20H,5H2	C16H10O7	Oc1cc(O)c2c(c1)oc1-c3ccc(O)c(O)c3COc1c2=O				pmid	21401115	15787440;	;formula	C16H10O7;	;reaxys	15768999
chebi:2565				Alectrol		C19H22O6	InChI=1S/C19H22O6/c1-10-7-14(24-16(10)20)23-9-13-12-8-11-5-4-6-18(2,3)19(11,22)15(12)25-17(13)21/h7-9,12,14-15,22H,4-6H2,1-3H3/b13-9+/t12-,14-,15+,19?/m1/s1	346.375	FIKOOQXJBAJJSE-YTQTXRHFSA-N	CC1=C[C@H](O\\C=C2/[C@H]3C=C4CCCC(C)(C)C4(O)[C@H]3OC2=O)OC1=O	Alectrol		chebi:37581		cas	143572-84-3;	;kegg	C09059;	;knapsack	C00003401;	;formula	C19H22O6
chebi:89589				PC(18:2(9Z,12Z)/24:0)		GPCho(42:2)	GPCho(18:2/24:0)	PC aa C42:2	PC(18:2w6/24:0)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	INOAKRDQRDGXPN-WPYVRAPFSA-N	Lecithin	PC(18:2/24:0)	PC(18:2n6/24:0)	C50H96NO8P	1-Linoleoyl-2-lignoceroyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(42:2)	Phosphatidylcholine(18:2w6/24:0)	GPCho(18:2w6/24:0)	870.275	Phosphatidylcholine(18:2/24:0)	GPCho(18:2n6/24:0)	InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h15,17,21,28,48H,6-14,16,18-20,22-27,29-47H2,1-5H3/b17-15-,28-21-/t48-/m1/s1	trimethyl(2-{[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)azanium	PC(42:2)	Phosphatidylcholine(18:2n6/24:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08157;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H96NO8P;	;pmid	24023812
chebi:6053				Isorhapontin		KLPUXMNQDCUPNO-DXKBKAGUSA-N	COc1cc(\\C=C\\c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O	InChI=1S/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1	Isorhapontin	C21H24O9	420.411				cas	32727-29-0;	;kegg	C10266;	;knapsack	C00002887;	;formula	C21H24O9
chebi:133524				dopamine 3-O-sulfate zwitterion		dopamine 3-sulfate zwitterion	5-(2-azaniumylethyl)-2-hydroxyphenyl sulfate	dopamine 3-monosulfate zwitterion	NZKRYJGNYPYXJZ-UHFFFAOYSA-N	[O-]S(OC1=C(C=CC(=C1)CC[NH3+])O)(=O)=O	C8H11NO5S	InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)	233.243				formula	C8H11NO5S
chebi:94455				(6R,7R)-7-[[2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 1-[oxo(propan-2-yloxy)methoxy]ethyl ester		LTINZAODLRIQIX-OBEQYXGQSA-N	CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)C(=NOC)C3=CSC(=N3)N)COC	InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/t10?,14-,18-/m1/s1	557.600	C21H27N5O9S2		chebi:23066		lincs	LSM-5175;	;formula	C21H27N5O9S2
chebi:48481				methyl N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alaninate		methyl N-(2,6-dichlorobenzoyl)-3-(2-phenoxyquinolin-6-yl)alaninate	InChI=1S/C26H20Cl2N2O4/c1-33-26(32)22(30-25(31)24-19(27)8-5-9-20(24)28)15-16-10-12-21-17(14-16)11-13-23(29-21)34-18-6-3-2-4-7-18/h2-14,22H,15H2,1H3,(H,30,31)	methyl 2-{[(2,6-dichlorophenyl)carbonyl]amino}-3-[2-(phenyloxy)-6-quinolinyl]propanoate	C26H20Cl2N2O4	495.35400	COC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)c1c(Cl)cccc1Cl	ZBHMOXILUPPCPF-UHFFFAOYSA-N		chebi:35618	chebi:23697		patent	EP1870402;	;formula	C26H20Cl2N2O4
chebi:74166				C17 sphingosine(1+)		286.47320	(2S,3R,4E)-1,3-dihydroxyheptadec-4-en-2-aminium	InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h13-14,16-17,19-20H,2-12,15,18H2,1H3/p+1/b14-13+/t16-,17+/m0/s1	RBEJCQPPFCKTRZ-LHMZYYNSSA-O	C17H36NO2	CCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])CO	heptadecasphing-4-enine		chebi:84410		formula	C17H36NO2
chebi:129866				(6R,7R,8S)-8-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-7-[4-(3-phenylprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C28H30N2O4	C1COCCC1C(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5=CC=CC=C5	458.550	OTPKLDQQMJMGEP-ZWEKWIFMSA-N	InChI=1S/C28H30N2O4/c31-19-25-27(22-11-9-21(10-12-22)8-4-7-20-5-2-1-3-6-20)24-17-29(18-26(32)30(24)25)28(33)23-13-15-34-16-14-23/h1-3,5-6,9-12,23-25,27,31H,7,13-19H2/t24-,25+,27+/m0/s1				lincs	LSM-41417;	;formula	C28H30N2O4
chebi:119589				N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide		504.579	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)C(=O)C4=CN=CC=C4)[C@@H](C)CO	InChI=1S/C28H32N4O5/c1-18-15-32(19(2)17-33)28(35)23-12-21(22-9-5-6-10-24(22)36-4)14-30-26(23)37-25(18)16-31(3)27(34)20-8-7-11-29-13-20/h5-14,18-19,25,33H,15-17H2,1-4H3/t18-,19-,25-/m0/s1	DLWWRBINVHEARI-MHPIHPPYSA-N	C28H32N4O5				lincs	LSM-31035;	;formula	C28H32N4O5
chebi:104390				N-[(5R,6R,9S)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C28H36FN3O4/c1-18-14-32(15-20-6-5-7-22(29)12-20)19(2)17-36-25-13-23(30-27(33)21-8-9-21)10-11-24(25)28(34)31(3)16-26(18)35-4/h5-7,10-13,18-19,21,26H,8-9,14-17H2,1-4H3,(H,30,33)/t18-,19+,26+/m1/s1	FZYPJVOXNKMGKY-MVYHEMRASA-N	497.603	C28H36FN3O4	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC(=CC=C4)F		chebi:24995		lincs	LSM-15754;	;formula	C28H36FN3O4
chebi:60461				di-trans,poly-cis-dodecaprenyl diphosphate		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O	(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-yl trihydrogen diphosphate	C60H100O7P2	995.37930	di-trans,poly-cis-dodecaprenyl pyrosphate	WURMRKUXTPWSRM-VAWIHWGVSA-N	InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-		chebi:53041		formula	C60H100O7P2
chebi:101501				2-[(2S,3S,6R)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(2-methoxyphenyl)methyl]acetamide		391.462	InChI=1S/C20H29N3O5/c1-23(2)12-20(26)22-16-9-8-15(28-18(16)13-24)10-19(25)21-11-14-6-4-5-7-17(14)27-3/h4-9,15-16,18,24H,10-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16-,18+/m0/s1	YJKUDHPPBXQQCK-XYJFISCASA-N	C20H29N3O5	CN(C)CC(=O)N[C@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NCC2=CC=CC=C2OC		chebi:22475		lincs	LSM-12864;	;formula	C20H29N3O5
chebi:115264				(5R,6S,9R)-14-[[cyclobutyl(oxo)methyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		SZRRAHWFAJRXLY-IXFSTUDKSA-N	C26H40N4O5	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	InChI=1S/C26H40N4O5/c1-16(2)27-26(33)30-13-17(3)23(34-6)14-29(5)25(32)21-11-10-20(12-22(21)35-15-18(30)4)28-24(31)19-8-7-9-19/h10-12,16-19,23H,7-9,13-15H2,1-6H3,(H,27,33)(H,28,31)/t17-,18+,23-/m0/s1	488.621		chebi:24995		lincs	LSM-26721;	;formula	C26H40N4O5
chebi:17132		chebi:4521	chebi:14140	chebi:23707		diethyl (2R,3R)-2-hydroxy-3-methylsuccinate		diethyl (2R,3R)-2-hydroxy-3-methylbutanedioate	Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate	CCOC(=O)[C@H](C)[C@@H](O)C(=O)OCC	UNVUFOXAXGOVFT-RNFRBKRXSA-N	InChI=1S/C9H16O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1	204.22034	C9H16O5		chebi:23711		beilstein	5736901;	;kegg	C04586;	;formula	C9H16O5
chebi:32409				(9Z,11E,13E,15Z)-octadecatetraenoic acid		CC\\C=C/C=C/C=C/C=C\\CCCCCCCC(O)=O	alpha-Parinarinsaeure	Octadeca-9c,11t,13t,15c-tetraensaeure	cis,trans,trans,cis-octadeca-9,11,13,15-tetraenoic acid	C18H28O2	C18:4, n-3 cis, 5 cis, 7 trans, 9 trans	9-cis,11-trans,13-trans,15-cis-octadecatetraenoic acid	(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoic acid	276.41372	IJTNSXPMYKJZPR-ZSCYQOFPSA-N	alpha-parinaric acid	cis-9,trans-11,trans-13,cis-15-Octadecatetraensaeure	9c11t13t15c-18:4	(Z,E,E,Z)-octadeca-9,11,13,15-tetraenoic acid	cis-parinaric acid	InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+,10-9-	octadeca-9c,11t,13t,15c-tetraenoic acid		chebi:32408		beilstein	1726556;	;lipid_maps_instance	LMFA01030170;	;reaxys	1726556;	;formula	C18H28O2;	;pmid	9714568	9989268	15164761
chebi:109070				2-bromo-N-(phenylmethyl)benzenesulfonamide		C1=CC=C(C=C1)CNS(=O)(=O)C2=CC=CC=C2Br	FPQGRYUENBBEOH-UHFFFAOYSA-N	InChI=1S/C13H12BrNO2S/c14-12-8-4-5-9-13(12)18(16,17)15-10-11-6-2-1-3-7-11/h1-9,15H,10H2	C13H12BrNO2S	326.210		chebi:35358		lincs	LSM-20468;	;formula	C13H12BrNO2S
chebi:62300				alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	C71H122N3O42R	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	1689.72330	alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide		chebi:24121	chebi:36644		pmid	9076511;	;formula	C71H122N3O42R
chebi:46673				D-arabinosone		VDSAQEDKJUSZPS-UHNVWZDZSA-N	d-Arabinosone	148.11402	C5H8O5	D-ribosone	InChI=1S/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2/t4-,5+/m1/s1	Arabinosone	D-erythro-pentos-2-ulose	[H][C@@](O)(CO)[C@@]([H])(O)C(=O)C=O				beilstein	1723810;	;cas	3445-24-7;	;formula	C5H8O5
chebi:16213		chebi:23358	chebi:14013	chebi:3810		coformycin		YOOVTUPUBVHMPG-LODYRLCVSA-N	Coformycin	284.26870	(8R)-3-beta-D-ribofuranosyl-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol	InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1	C11H16N4O5	(R)-3,4,7,8-Tetrahydro-3-beta-D-ribofuranosylimidazo(4,5-d)(1,3)diazepin-8-ol	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12				pmid	14630012	7204504	11913523	6860359;	;kegg	C01677;	;formula	C11H16N4O5;	;cas	11033-22-0;	;metacyc	COFORMYCIN;	;reaxys	5609987
chebi:60994				Ac-Cha-Gpg-Tic-Nle-NHCH2Ph		VJXRYBAVTCIODQ-BQYLNSIHSA-N	Ac-(Cha)(Gpg)(Tic)(Nle)-NHBn	InChI=1S/C42H60N8O5/c1-3-4-19-34(38(52)45-26-30-15-9-6-10-16-30)47-40(54)36-25-32-17-11-12-18-33(32)27-50(36)41(55)37(31-20-22-49(23-21-31)42(43)44)48-39(53)35(46-28(2)51)24-29-13-7-5-8-14-29/h6,9-12,15-18,29,31,34-37H,3-5,7-8,13-14,19-27H2,1-2H3,(H3,43,44)(H,45,52)(H,46,51)(H,47,54)(H,48,53)/t34-,35-,36-,37-/m0/s1	(3S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-N-[(2S)-1-(benzylamino)-1-oxohexan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide	756.97640	C42H60N8O5	Ac-Cha-Gpg-Tic-Nle-NHBn	CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)NCc1ccccc1	Ac-(Cha)(Gpg)(Tic)(Nle)-NHCH2Ph		chebi:48030		pmid	17081730;	;formula	C42H60N8O5
chebi:52661				Alexa Fluor 488				chebi:33554		formula	
chebi:25449				myo-inositol tetrakisphosphate		myo-inositol tetrakisphosphates		chebi:18087		
chebi:120336				2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		BCMJULRZXHZHRC-QTUQIOHYSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3OC	C24H31N3O5	441.521	InChI=1S/C24H31N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-11,16,18,20,22,28H,12-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18-,20+,22-/m0/s1				lincs	LSM-31779;	;formula	C24H31N3O5
chebi:129247				(6R,7R,8S)-8-(hydroxymethyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C20H19N3O2/c24-13-18-20(17-11-22-12-19(25)23(17)18)16-7-5-14(6-8-16)3-4-15-2-1-9-21-10-15/h1-2,5-10,17-18,20,22,24H,11-13H2/t17-,18+,20+/m0/s1	C1[C@H]2[C@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4	333.385	RZJWPJAQJJGICA-NLWGTHIKSA-N	C20H19N3O2				lincs	LSM-40798;	;formula	C20H19N3O2
chebi:53752				1-oleyl-2-linoleyl-PAP		CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(Nc1ccccc1)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	C44H73NO4	680.05470	1-anilino-2-[(9Z)-octadec-9-enoyloxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate	XUXGUZSWIDJNES-RQOIEFAZSA-N	InChI=1S/C44H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-43(46)48-40-42(45-41-36-32-31-33-37-41)49-44(47)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,31-33,36-37,42,45H,3-11,13,15-16,21-30,34-35,38-40H2,1-2H3/b14-12-,19-17-,20-18-		chebi:33308		pmid	11304127;	;formula	C44H73NO4
chebi:60344				ferroheme b(2-)		[3,3'-(3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24))dipropanoato(4-)]ferrate(2-)	KABFMIBPWCXCRK-RGGAHWMASA-J	614.47100	InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;	CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2	C34H30FeN4O4	heme b		chebi:28965		formula	C34H30FeN4O4
chebi:129621				2-[(3S,6aS,8R,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(phenylmethyl)acetamide		SAIBSAHLIFBZIR-JFSTXAPLSA-N	C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@H]1CC(=O)NCC4=CC=CC=C4	C25H29FN2O5	InChI=1S/C25H29FN2O5/c26-21-9-5-4-8-20(21)25(31)28-14-18(29)15-32-16-23-22(28)11-10-19(33-23)12-24(30)27-13-17-6-2-1-3-7-17/h1-9,18-19,22-23,29H,10-16H2,(H,27,30)/t18-,19+,22-,23+/m0/s1	456.508				lincs	LSM-41172;	;formula	C25H29FN2O5
chebi:48956				5-O-phosphono-D-ribofuranosyl diphosphate		C5H13O14P3	InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5?/m1/s1	O[C@H]1[C@@H](O)C(O[C@@H]1COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O	ribofuranose, 5-(dihydrogen phosphate) 1-(trihydrogen pyrophosphate)	5-O-phosphono-D-ribofuranose 1-(trihydrogen diphosphate)	ribofuranose, 5-phosphate 1-pyrophosphate	PQGCEDQWHSBAJP-SOOFDHNKSA-N	ribofuranose, 5-(dihydrogen phosphate) 1-(trihydrogen diphosphate)	390.06960	5-phosphorylribose-1-pyrophosphate				beilstein	1273542;	;cas	97-55-2;	;formula	C5H13O14P3
chebi:113698				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		561.630	C30H35N5O6	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	InChI=1S/C30H35N5O6/c1-19-16-35(20(2)18-36)29(38)24-6-5-7-25(33-28(37)21-12-14-31-15-13-21)27(24)41-26(19)17-34(3)30(39)32-22-8-10-23(40-4)11-9-22/h5-15,19-20,26,36H,16-18H2,1-4H3,(H,32,39)(H,33,37)/t19-,20-,26-/m0/s1	YPMOLAXPZMKSMS-DYLHXGEVSA-N				lincs	LSM-25130;	;formula	C30H35N5O6
chebi:97452				N-[(1R,3S,4aS,9aR)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide		C26H29ClN2O5	InChI=1S/C26H29ClN2O5/c27-17-5-3-16(4-6-17)13-28-24(31)12-19-11-21-20-10-18(29-25(32)9-15-1-2-15)7-8-22(20)34-26(21)23(14-30)33-19/h3-8,10,15,19,21,23,26,30H,1-2,9,11-14H2,(H,28,31)(H,29,32)/t19-,21-,23+,26+/m0/s1	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	484.973	LDGCPXKMKGRZSF-UAHYIAQRSA-N				lincs	LSM-8831;	;formula	C26H29ClN2O5
chebi:52243				platinum(II) octaethylporphyrin		WAODGUVBNLMTSF-XTPDIVBZSA-N	727.84500	(2,3,7,8,12,13,17,18-octaethylporphyrinato-kappa(4)N(21),N(22),N(23),N(24))platinum(II)	C36H44N4Pt	PtOEP	InChI=1S/C36H44N4.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/q-2;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;	CCC1=C(CC)C2=[N]3C1=Cc1c(CC)c(CC)c4C=C5C(CC)=C(CC)C6=[N]5[Pt]3(n14)n1c(=C2)c(CC)c(CC)c1=C6				formula	C36H44N4Pt
chebi:68932				yadanziolide B		(1beta,6alpha,11beta,12alpha,15beta)-1,6,11,12,14,15,21-heptahydroxy-13,20-epoxypicras-3-ene-2,16-dione	InChI=1S/C20H26O11/c1-6-3-7(22)12(25)17(2)8(6)9(23)15-18-5-30-19(4-21,13(26)10(24)11(17)18)20(18,29)14(27)16(28)31-15/h3,8-15,21,23-27,29H,4-5H2,1-2H3/t8-,9-,10-,11-,12-,13+,14+,15-,17+,18+,19-,20+/m1/s1	QPBBQXZJTIVCTO-VWXLKGNHSA-N	CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(CO)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O	442.41380	C20H26O11		chebi:18946	chebi:51689		reaxys	5664336;	;formula	C20H26O11;	;pmid	22070654
chebi:105534				2-[[1-(4-chlorophenyl)-4-pyrazolo[3,4-d]pyrimidinyl]amino]-1-butanol		C15H16ClN5O	317.774	WFGJPSRVWGNXNX-UHFFFAOYSA-N	InChI=1S/C15H16ClN5O/c1-2-11(8-22)20-14-13-7-19-21(15(13)18-9-17-14)12-5-3-10(16)4-6-12/h3-7,9,11,22H,2,8H2,1H3,(H,17,18,20)	CCC(CO)NC1=NC=NC2=C1C=NN2C3=CC=C(C=C3)Cl				lincs	LSM-16897;	;formula	C15H16ClN5O
chebi:69626				Hypocrellol E		[H][C@@]1(CC[C@@H](OC1)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)C3=C(C=C[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@]1([H])CC3	C32H50O4	PALMMJQAPKRBJB-RRZFRIRNSA-N	InChI=1S/C32H50O4/c1-20(33)36-26-15-16-30(6)23-14-18-31(7)22(21-9-12-27(35-19-21)29(4,5)34)13-17-32(31,8)24(23)10-11-25(30)28(26,2)3/h14,18,21-22,25-27,34H,9-13,15-17,19H2,1-8H3/t21-,22+,25-,26-,27+,30+,31+,32-/m0/s1	498.73700				pmid	21995505;	;formula	C32H50O4
chebi:77994				aklaviketone(1-)		MHAXMIHGEZOCTQ-HTAPYJJXSA-M	CC[C@@]1(O)CC(=O)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC	(1R,2R)-2-ethyl-2,7-dihydroxy-1-(methoxycarbonyl)-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracen-5-olate	409.36610	C22H17O8	aklaviketone	InChI=1S/C22H18O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,17,23,27,29H,3,8H2,1-2H3/p-1/t17-,22+/m0/s1				formula	C22H17O8
chebi:45867				(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol		293.38906	(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol	(3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL	C13H19N5OS				pdbechem	TDI;	;formula	C13H19N5OS
chebi:111909				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)OC[C@H]1C)C)OC)C	SWHZQECMUFTZAT-DFIYOIEZSA-N	467.601	InChI=1S/C27H37N3O4/c1-6-14-30-16-19(2)25(33-5)17-29(4)27(32)23-15-22(12-13-24(23)34-18-20(30)3)28-26(31)21-10-8-7-9-11-21/h7-13,15,19-20,25H,6,14,16-18H2,1-5H3,(H,28,31)/t19-,20+,25-/m0/s1	C27H37N3O4		chebi:24995		lincs	LSM-23322;	;formula	C27H37N3O4
chebi:98586				2-[(2S,4aR,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide		469.554	RVSYYJUWHXUHRD-WDYCEAGBSA-N	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@@H](CC[C@H](O3)CC(=O)NCCOC)N(C2=O)C	InChI=1S/C21H31N3O7S/c1-4-32(27,28)23-14-5-8-18-16(11-14)21(26)24(2)17-7-6-15(31-19(17)13-30-18)12-20(25)22-9-10-29-3/h5,8,11,15,17,19,23H,4,6-7,9-10,12-13H2,1-3H3,(H,22,25)/t15-,17+,19-/m0/s1	C21H31N3O7S		chebi:35358		lincs	LSM-9965;	;formula	C21H31N3O7S
chebi:34231				2,3-Diphenyl-1-indanone		2,3-Diphenylindone	2,3-Diphenyl-1H-inden-1-one	O=C1c2ccccc2C(=C1c1ccccc1)c1ccccc1	C21H14O	InChI=1S/C21H14O/c22-21-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)20(21)16-11-5-2-6-12-16/h1-14H	POVRXYLNLVVNGW-UHFFFAOYSA-N	2,3-Diphenyl-1-indanone	282.336				cas	1801-42-9;	;kegg	C14657;	;formula	C21H14O
chebi:57833				N-benzoyl-4-hydroxyanthranilate		OZOUTQJDMGSCPN-UHFFFAOYSA-M	C14H10NO4	Oc1ccc(C([O-])=O)c(NC(=O)c2ccccc2)c1	2-(benzoylamino)-4-hydroxybenzoate	256.23350	InChI=1S/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)/p-1	N-benzoyl-4-hydroxyanthranilate(1-)	N-benzoyl-4-hydroxyanthranilate anion	2-benzamido-4-hydroxybenzoate		chebi:24675		formula	C14H10NO4
chebi:73010				Ac-D-Phe-betaAla-L-His-D-Pro-NH2		TWTOZIQRBNKDTO-QHAWAJNXSA-N	511.57340	C25H33N7O5	InChI=1S/C25H33N7O5/c1-16(33)30-19(12-17-6-3-2-4-7-17)24(36)28-10-9-22(34)31-20(13-18-14-27-15-29-18)25(37)32-11-5-8-21(32)23(26)35/h2-4,6-7,14-15,19-21H,5,8-13H2,1H3,(H2,26,35)(H,27,29)(H,28,36)(H,30,33)(H,31,34)/t19-,20+,21-/m1/s1	N-ACETYL-D-PHE-B-ALA-L-HIS-D-PRO-NH2	CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(N)=O	Ac-fbetaHp-NH2	N-acetyl-D-phenylalanyl-beta-alanyl-L-histidyl-D-prolinamide		chebi:48030		pdb	1MCD;	;pmid	8346191;	;formula	C25H33N7O5
chebi:69904				Minutissamide D		QBOXPOZQNMGPJN-MVNQSCNZSA-N	C55H91N13O16	1190.38850	CCC(O)CCCCCCCCC[C@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)\\C(NC(=O)[C@H](CC(N)=O)NC(=O)\\C(NC(=O)[C@@H](NC(=O)[C@@H]1O)C(C)C)=C/C)=C/C)[C@@H](C)O	InChI=1S/C55H91N13O16/c1-10-32(70)22-19-17-15-13-14-16-18-21-29(6)43-45(74)53(82)64-42(28(4)5)52(81)61-34(12-3)48(77)63-36(26-40(57)72)50(79)60-33(11-2)47(76)62-35(25-39(56)71)49(78)59-30(7)46(75)66-44(31(8)69)55(84)67(9)38(27-41(58)73)54(83)68-24-20-23-37(68)51(80)65-43/h11-12,28-32,35-38,42-45,69-70,74H,10,13-27H2,1-9H3,(H2,56,71)(H2,57,72)(H2,58,73)(H,59,78)(H,60,79)(H,61,81)(H,62,76)(H,63,77)(H,64,82)(H,65,80)(H,66,75)/b33-11+,34-12+/t29-,30+,31+,32?,35-,36-,37-,38-,42-,43+,44-,45+/m0/s1		chebi:16670		pmid	21699148;	;formula	C55H91N13O16
chebi:44762				hexaethylene glycol monophosphate		362.31050	InChI=1S/C12H27O10P/c13-1-2-17-3-4-18-5-6-19-7-8-20-9-10-21-11-12-22-23(14,15)16/h13H,1-12H2,(H2,14,15,16)	17-hydroxy-3,6,9,12,15-pentaoxaheptadec-1-yl dihydrogen phosphate	OCCOCCOCCOCCOCCOCCOP(O)(O)=O	PHOSPHORYL-HEXAETHYLENE GLYCOL	PTMCGHPIYOSATH-UHFFFAOYSA-N	C12H27O10P				pdbechem	PE6;	;formula	C12H27O10P
chebi:112279				N-(1H-benzimidazol-2-yl)-4-(3-methylphenoxy)butanamide		C18H19N3O2	VHGXCKSMHQNBME-UHFFFAOYSA-N	CC1=CC(=CC=C1)OCCCC(=O)NC2=NC3=CC=CC=C3N2	309.363	InChI=1S/C18H19N3O2/c1-13-6-4-7-14(12-13)23-11-5-10-17(22)21-18-19-15-8-2-3-9-16(15)20-18/h2-4,6-9,12H,5,10-11H2,1H3,(H2,19,20,21,22)				lincs	LSM-23691;	;formula	C18H19N3O2
chebi:116938				1-(3,4-dichlorophenyl)-3-(dimethylaminomethylidene)thiourea		LTGRZTUZJVLSQM-UHFFFAOYSA-N	InChI=1S/C10H11Cl2N3S/c1-15(2)6-13-10(16)14-7-3-4-8(11)9(12)5-7/h3-6H,1-2H3,(H,14,16)	C10H11Cl2N3S	CN(C)C=NC(=S)NC1=CC(=C(C=C1)Cl)Cl	276.187		chebi:23697		lincs	LSM-28387;	;formula	C10H11Cl2N3S
chebi:84584				3-oxolacceroyl-CoA		3-oxodotriacontanoyl-CoA	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxodotriacontanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}	3-ketolacceroyl-coenzyme A	3-ketodotriacontanoyl-CoA	C53H96N7O18P3S	1244.35200	InChI=1S/C53H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h39-40,42,46-48,52,64-65H,4-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/t42-,46-,47-,48+,52-/m1/s1	VVJMBDPTYGWBEY-YQUCNGBHSA-N	3-ketolacceroyl-CoA	3-oxodotriacontanoyl-coenzyme A	3-oxolacceroyl-coenzyme A	3-ketodotriacontanoyl-coenzyme A		chebi:15489	chebi:33184	chebi:85348		formula	C53H96N7O18P3S
chebi:46486				(3R,5R)-5-amino-3-methyl-D-proline		(2R,3R,5R)-5-amino-3-methylpyrrolidine-2-carboxylic acid	5-AMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID	ZELPFFKOULVLMW-UOWFLXDJSA-N	InChI=1S/C6H12N2O2/c1-3-2-4(7)8-5(3)6(9)10/h3-5,8H,2,7H2,1H3,(H,9,10)/t3-,4-,5-/m1/s1	C6H12N2O2	(3R,5R)-5-amino-3-methyl-D-proline	C[C@@H]1C[C@H](N)N[C@H]1C(O)=O	144.17170		chebi:46701	chebi:16733		pdbechem	X7O;	;formula	C6H12N2O2
chebi:61089				4-methyl-5-pentylbenzene-1,3-diol		InChI=1S/C12H18O2/c1-3-4-5-6-10-7-11(13)8-12(14)9(10)2/h7-8,13-14H,3-6H2,1-2H3	CCCCCc1cc(O)cc(O)c1C	4-methyl-5-pentylbenzene-1,3-diol	CUXFFBBWEJOYAI-UHFFFAOYSA-N	194.27010	C12H18O2				reaxys	10668241;	;formula	C12H18O2;	;pmid	17027864	18252726
chebi:129836				(2S,3R,4R)-2-[[[(4-fluorophenyl)-oxomethyl]amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propyl-1-azetidinecarboxamide		C22H26FN3O3	399.459	InChI=1S/C22H26FN3O3/c1-2-12-24-22(29)26-18(13-25-21(28)16-8-10-17(23)11-9-16)20(19(26)14-27)15-6-4-3-5-7-15/h3-11,18-20,27H,2,12-14H2,1H3,(H,24,29)(H,25,28)/t18-,19+,20-/m1/s1	CCCNC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=C(C=C3)F	MJDWAAMJSXRTDT-HSALFYBXSA-N				lincs	LSM-41387;	;formula	C22H26FN3O3
chebi:93215				4-[2-[[(3,4-difluorophenyl)-oxomethyl]amino]ethylamino]-1-piperidinecarboxylic acid ethyl ester		355.380	WBKCHECFGLABAB-UHFFFAOYSA-N	C17H23F2N3O3	CCOC(=O)N1CCC(CC1)NCCNC(=O)C2=CC(=C(C=C2)F)F	InChI=1S/C17H23F2N3O3/c1-2-25-17(24)22-9-5-13(6-10-22)20-7-8-21-16(23)12-3-4-14(18)15(19)11-12/h3-4,11,13,20H,2,5-10H2,1H3,(H,21,23)				lincs	LSM-3549;	;formula	C17H23F2N3O3
chebi:52349				3-hydroxytetracosanoic acid		DVDLWGAAEYKXSB-UHFFFAOYSA-N	384.63610	C24H48O3	3-hydroxytetracosanoic acid	CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)=O	InChI=1S/C24H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)22-24(26)27/h23,25H,2-22H2,1H3,(H,26,27)	3-hydroxylignoceric acid		chebi:59845		reaxys	1800967;	;formula	C24H48O3;	;lipid_maps_instance	LMFA01050214
chebi:104934				2-acetamido-3,3,3-trifluoro-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]propanoic acid methyl ester		CC(=O)NC(C(=O)OC)(C(F)(F)F)NC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)C	HWCLMJPDYGVVLV-UHFFFAOYSA-N	C14H14F3N3O5S2	InChI=1S/C14H14F3N3O5S2/c1-7(21)19-13(11(22)25-2,14(15,16)17)20-12-18-9-5-4-8(27(3,23)24)6-10(9)26-12/h4-6H,1-3H3,(H,18,20)(H,19,21)	425.406		chebi:51569		lincs	LSM-16297;	;formula	C14H14F3N3O5S2
chebi:129368				N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		605.791	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4CC4	InChI=1S/C30H47N5O6S/c1-21-15-35(22(2)19-36)30(37)26-14-25(32-42(38,39)29-18-34(5)20-31-29)11-12-27(26)41-23(3)8-6-7-13-40-28(21)17-33(4)16-24-9-10-24/h11-12,14,18,20-24,28,32,36H,6-10,13,15-17,19H2,1-5H3/t21-,22+,23-,28-/m1/s1	C30H47N5O6S	DFAHTHVTMMOLJD-JTNFPWQOSA-N		chebi:24995		lincs	LSM-40919;	;formula	C30H47N5O6S
chebi:66104				jaspamide		GQWYWHOHRVVHAP-DHKPLNAMSA-N	Jaspamide	709.67000	beta-Alanine, N-(2-bromo-N-(N-(8-hydroxy-2,4,6-trimethyl-1-oxo-4-nonenyl)-L-alanyl)-N-methyl-D-tryptophyl)-L-3-(4-hydroxyphenyl)-, p-lactone, (2S-(2R*,4E,6S*,8R*))-	InChI=1S/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)/b20-15+/t21-,22-,23-,24-,30+,31+/m0/s1	Jasplakinolide	(4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone	C36H45BrN4O6	C[C@H]1C[C@@H](C)\\C=C(C)\\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1		chebi:35213		kegg	C16883;	;formula	C36H45BrN4O6;	;cas	102396-24-7;	;patent	KR20030085421;	;pmid	20678932	23261645	21241058	22115418;	;reaxys	4649870
chebi:19255				pyrimidine 2'-deoxyribonucleoside		pyrimidine 2'-deoxyribonucleosides		chebi:18274	chebi:68472		formula	
chebi:122430				N-[(2S,3S,6S)-6-[2-[[cyclohexyl(oxo)methyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridinecarboxamide		VLQCPCSLOMVUJP-JENIJYKNSA-N	389.489	C1CCC(CC1)C(=O)NCC[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=CC=CC=N3	InChI=1S/C21H31N3O4/c25-14-19-17(24-21(27)18-8-4-5-12-22-18)10-9-16(28-19)11-13-23-20(26)15-6-2-1-3-7-15/h4-5,8,12,15-17,19,25H,1-3,6-7,9-11,13-14H2,(H,23,26)(H,24,27)/t16-,17-,19+/m0/s1	C21H31N3O4				lincs	LSM-33873;	;formula	C21H31N3O4
chebi:100684				LSM-12058		InChI=1S/C28H36N4O4/c1-30(2)14-6-13-29-27(35)25-21(17-33)23-16-31-22(26(25)32(23)24(34)15-18-9-10-18)12-11-20(28(31)36)19-7-4-3-5-8-19/h3-5,7-8,11-12,18,21,23,25-26,33H,6,9-10,13-17H2,1-2H3,(H,29,35)/t21-,23-,25+,26+/m0/s1	ZADPRABAISSLKD-AAOIWRJWSA-N	C28H36N4O4	CN(C)CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@H]1N2C(=O)CC5CC5)CO	492.611				lincs	LSM-12058;	;formula	C28H36N4O4
chebi:97195				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide		C24H26F3N3O6	509.476	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC(F)(F)F	InChI=1S/C24H26F3N3O6/c1-34-15-5-2-13(3-6-15)29-23(33)30-14-4-7-19-17(8-14)18-9-16(35-20(11-31)22(18)36-19)10-21(32)28-12-24(25,26)27/h2-8,16,18,20,22,31H,9-12H2,1H3,(H,28,32)(H2,29,30,33)/t16-,18-,20-,22+/m1/s1	SPGVKSWBRQENOP-ZLLBNUPZSA-N				lincs	LSM-8574;	;formula	C24H26F3N3O6
chebi:30340				silver monofluoride		silver(1+) fluoride	126.86660	argentous fluoride	[F-].[Ag+]	AgF	REYHXKZHIMGNSE-UHFFFAOYSA-M	silver(I) fluoride	silver monofluoride	InChI=1S/Ag.FH/h;1H/q+1;/p-1				cas	7775-41-9;	;gmelin	122625;	;formula	AgF
chebi:106095				N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C27H31N5O4/c1-18-14-32(19(2)16-33)27(35)23-10-21(22-11-28-17-29-12-22)13-30-26(23)36-24(18)15-31(3)25(34)9-20-7-5-4-6-8-20/h4-8,10-13,17-19,24,33H,9,14-16H2,1-3H3/t18-,19+,24+/m1/s1	QDRMLRNWHHCLDG-IMWIBFENSA-N	489.567	C27H31N5O4		chebi:22160		lincs	LSM-17456;	;formula	C27H31N5O4
chebi:85449				O-tetradecenoyl-L-carnitine		C21H39NO4R	C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O	O-tetradecenoyl-(R)-carnitine	O-tetradecenoyl-L-carnitines	O-tetradecenoyl-(R)-carnitines	369.53866		chebi:75659	chebi:86066		formula	C21H39NO4R
chebi:107657				6-methoxy-2-(3-methoxyphenyl)-1-benzopyran-4-one		282.291	COC1=CC2=C(C=C1)OC(=CC2=O)C3=CC(=CC=C3)OC	InChI=1S/C17H14O4/c1-19-12-5-3-4-11(8-12)17-10-15(18)14-9-13(20-2)6-7-16(14)21-17/h3-10H,1-2H3	C17H14O4	LLLIKVGWTVPYAL-UHFFFAOYSA-N		chebi:25698		lincs	LSM-19035;	;formula	C17H14O4
chebi:59907				F420-0(3-)		5-O-{[(1S)-1-carboxylatoethoxy]phosphinato}-1-deoxy-1-(8-hydroxy-2,4-dioxo-2H-pyrimido[4,5-b]quinolin-3-id-10(4H)-yl)-D-ribitol	C19H19N3O12P	OLEQJMXJEZZMHZ-GQPBWUKJSA-K	10-[(2S,3S,4R)-5-{[(1S)-1-carboxylatoethyl phosphonato]oxy}-2,3,4-trihydroxypentyl]-8-hydroxy- 2,4-dioxo-2H,3H,4H,10H-pyrimido[4,5-b]quinolin-3-ide	InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,24-26H,6-7H2,1H3,(H4,20,21,23,27,28,29,30,31,32)/p-3/t8-,13-,14+,15-/m0/s1	F420-0	C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C([O-])=O	512.34080				formula	C19H19N3O12P
chebi:125341				(1S,2R)-2-[[(1S)-1-[(1,3-dioxo-2-isoindolyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-oxomethyl]-1-cyclohexanecarboxylic acid		LNENLABLFGGAFF-BHIFYINESA-N	InChI=1S/C26H26N2O5/c29-23(20-11-5-6-12-21(20)26(32)33)27-14-13-16-7-1-2-8-17(16)22(27)15-28-24(30)18-9-3-4-10-19(18)25(28)31/h1-4,7-10,20-22H,5-6,11-15H2,(H,32,33)/t20-,21+,22-/m1/s1	446.496	C1CC[C@@H]([C@@H](C1)C(=O)N2CCC3=CC=CC=C3[C@H]2CN4C(=O)C5=CC=CC=C5C4=O)C(=O)O	C26H26N2O5		chebi:82851		lincs	LSM-36813;	;formula	C26H26N2O5
chebi:73706				bromosuccinate		194.96800	2-bromosuccinate	[O-]C(=O)CC(Br)C([O-])=O	InChI=1S/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)/p-2	2-bromobutanedioate	QQWGVQWAEANRTK-UHFFFAOYSA-L	C4H3BrO4		chebi:28965		formula	C4H3BrO4
chebi:105700				2-amino-4-phenylphenol		C1=CC=C(C=C1)C2=CC(=C(C=C2)O)N	C12H11NO	IGIDZGNPFWGICD-UHFFFAOYSA-N	185.222	InChI=1S/C12H11NO/c13-11-8-10(6-7-12(11)14)9-4-2-1-3-5-9/h1-8,14H,13H2				lincs	LSM-17062;	;formula	C12H11NO
chebi:35947				evonimine		761.72316	InChI=1S/C36H43NO17/c1-16-11-12-23-22(10-9-13-37-23)32(45)48-14-33(7)24-25(43)28(51-20(5)41)35(15-47-17(2)38)30(52-21(6)42)26(49-18(3)39)29(53-31(16)44)34(8,46)36(35,54-33)27(24)50-19(4)40/h9-10,13,16,24,26-30,46H,11-12,14-15H2,1-8H3/t16-,24-,26-,27+,28+,29-,30-,33-,34-,35+,36-/m0/s1	QFMYKKJPSVFBKJ-BGOPWFHYSA-N	evonimine	C36H43NO17	[H][C@]12OC(=O)[C@@H](C)CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@]([H])(OC(C)=O)[C@]3([H])C(=O)[C@@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O				beilstein	5419708;	;formula	C36H43NO17
chebi:8040				phalloidin		InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/t15-,16-,17-,18-,22-,23-,24-,25-,26+,35+/m0/s1	C35H48N8O11S	Phalloidin	788.86894	cyclic(L-alanyl-D-threonyl-L-cysteinyl-cis-4-hydroxy-L-prolyl-L-alanyl-2-mercapto-L-tryptophyl-4,5-dihydroxy-L-leucyl), cyclic (3,6)-sulfide	(1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0(3,11).0(4,9).0(16,20)]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone	KPKZJLCSROULON-QKGLWVMZSA-N	Phalloidine	[H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CO)C(=O)N[C@@H](C)C(=O)N[C@]([H])([C@H](C)O)C(=O)N2		chebi:24613		cas	17466-45-4;	;beilstein	4347460;	;kegg	C08439;	;knapsack	C00001519;	;formula	C35H48N8O11S
chebi:101247				2-[(2R,4aS,12aR)-8-[[(cyclopentylamino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclopropylmethyl)acetamide		484.589	C26H36N4O5	InChI=1S/C26H36N4O5/c1-30-21-10-9-19(13-24(31)27-14-16-6-7-16)35-23(21)15-34-22-11-8-18(12-20(22)25(30)32)29-26(33)28-17-4-2-3-5-17/h8,11-12,16-17,19,21,23H,2-7,9-10,13-15H2,1H3,(H,27,31)(H2,28,29,33)/t19-,21+,23+/m1/s1	OPKRVFTXMKZUJR-NWSQWKLXSA-N	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4CCCC4)CC(=O)NCC5CC5		chebi:35618		lincs	LSM-12615;	;formula	C26H36N4O5
chebi:89415				PC(18:3(9Z,12Z,15Z)/P-18:0)		Phosphatidylcholine(18:3n3/18:0)	Lecithin	GPCho(18:3w3/18:0)	PC(18:3w3/18:0)	PC(36:3)	GPCho(18:3/18:0)	Phosphatidylcholine(18:3w3/18:0)	GPCho(18:3n3/18:0)	PC(18:3/18:0)	Phosphatidylcholine(36:3)	1-a-Linolenoyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphocholine	GPCho(36:3)	InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,36,39,43H,6-8,10,12-14,16,18-20,22,24-35,37-38,40-42H2,1-5H3/b11-9-,17-15-,23-21-,39-36-	PC aa C36:3	768.100	PC(18:3n3/18:0)	Phosphatidylcholine(18:3/18:0)	1-alpha-Linolenoyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphocholine	C44H82NO7P	trimethyl[2-({2-[(1Z)-octadec-1-en-1-yloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato}oxy)ethyl]azanium	C(C(COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)O/C=C\\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	SVYSTFPSOJUEFY-FINMKEMFSA-N		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08226;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H82NO7P;	;pmid	24023812
chebi:121336				N-(3-chlorophenyl)-2-[6,7-dimethoxy-2,4-dioxo-3-(2-oxolanylmethyl)-1-quinazolinyl]acetamide		COC1=C(C=C2C(=C1)C(=O)N(C(=O)N2CC(=O)NC3=CC(=CC=C3)Cl)CC4CCCO4)OC	MZDMDBABTAJBET-UHFFFAOYSA-N	InChI=1S/C23H24ClN3O6/c1-31-19-10-17-18(11-20(19)32-2)26(13-21(28)25-15-6-3-5-14(24)9-15)23(30)27(22(17)29)12-16-7-4-8-33-16/h3,5-6,9-11,16H,4,7-8,12-13H2,1-2H3,(H,25,28)	C23H24ClN3O6	473.907				lincs	LSM-32779;	;formula	C23H24ClN3O6
chebi:122636				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C27H39N3O6	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CCOCC4	GAPZQUHMQDIXFX-GGUMNFRJSA-N	InChI=1S/C27H39N3O6/c1-17-14-30(26(32)20-9-11-35-12-10-20)18(2)16-36-23-8-7-21(28-25(31)19-5-6-19)13-22(23)27(33)29(3)15-24(17)34-4/h7-8,13,17-20,24H,5-6,9-12,14-16H2,1-4H3,(H,28,31)/t17-,18-,24+/m1/s1	501.616		chebi:24995		lincs	LSM-34079;	;formula	C27H39N3O6
chebi:23286				cis-3,4-dihydrophenanthrene-3,4-diol		cis-3,4-dihydroxy-3,4-dihydrophenanthrene	rel-(3S,4R)-3,4-dihydrophenanthrene-3,4-diol	cis-3,4-dihydro-3,4-dihydroxyphenanthrene	C14H12O2	cis-3,4-dihydrophenanthrene-3,4-diol	phenanthrene-cis-3,4-dihydrodiol		chebi:37464		beilstein	4679676;	;um-bbd_compid	c0434;	;formula	C14H12O2
chebi:106659				N-[(4R,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	474.594	InChI=1S/C25H38N4O5/c1-16-12-29(23(30)14-27(3)4)17(2)15-34-21-10-9-19(26-24(31)18-7-8-18)11-20(21)25(32)28(5)13-22(16)33-6/h9-11,16-18,22H,7-8,12-15H2,1-6H3,(H,26,31)/t16-,17-,22+/m1/s1	C25H38N4O5	JUIHLWHRNYURSY-YVHKJVDXSA-N		chebi:24995		lincs	LSM-18017;	;formula	C25H38N4O5
chebi:75465				1-myristoyl-2-oleoyl-sn-glycerol		566.89550	DAG(14:0/18:1)	CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1-tetradecanoyl-2-(9Z)-octadecenoyl-sn-glycerol	C35H66O5	DG (14:0/18:1(n-9)/0:0)	InChI=1S/C35H66O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,33,36H,3-15,18-32H2,1-2H3/b17-16-/t33-/m0/s1	DG(14:0/18:1/0:0)	XEQQGHISHUGMIP-ASUORMEESA-N	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate		chebi:75582	chebi:17815	chebi:87691		hmdb	HMDB07015;	;formula	C35H66O5;	;lipid_maps_instance	LMGL02010384
chebi:100720				2-[(2R,4aR,12aR)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1R)-1-phenylethyl]acetamide		UIBIEJVTTJAUBZ-BXQNBQJFSA-N	C30H32ClN3O6S	598.112	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC4=C(C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)Cl)C(=O)N3C	InChI=1S/C30H32ClN3O6S/c1-19(20-6-4-3-5-7-20)32-29(35)17-23-11-14-26-28(40-23)18-39-27-15-10-22(16-25(27)30(36)34(26)2)33-41(37,38)24-12-8-21(31)9-13-24/h3-10,12-13,15-16,19,23,26,28,33H,11,14,17-18H2,1-2H3,(H,32,35)/t19-,23-,26-,28+/m1/s1		chebi:35358		lincs	LSM-12094;	;formula	C30H32ClN3O6S
chebi:129944				[(1R)-7-methoxy-1'-(pyridin-4-ylmethyl)-2-(2-thiazolylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		MOEADTRWTJDHBC-NRFANRHFSA-N	InChI=1S/C25H27N5O2S/c1-32-18-2-3-19-20(10-18)28-24-21(13-31)30(12-22-27-8-9-33-22)16-25(23(19)24)14-29(15-25)11-17-4-6-26-7-5-17/h2-10,21,28,31H,11-16H2,1H3/t21-/m0/s1	461.581	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)CC5=CC=NC=C5)CC6=NC=CS6)CO	C25H27N5O2S				lincs	LSM-41495;	;formula	C25H27N5O2S
chebi:29487				4-Hydroxy-3-nitrosobenzamide		NC(=O)c1ccc(O)c(c1)N=O	166.134	4-Hydroxy-3-nitrosobenzamide	C7H6N2O3	InChI=1S/C7H6N2O3/c8-7(11)4-1-2-6(10)5(3-4)9-12/h1-3,10H,(H2,8,11)	GUWUNALKOAAXJC-UHFFFAOYSA-N		chebi:22702		kegg	C12114;	;formula	C7H6N2O3
chebi:98920				N-[(2R,4aR,12aR)-5-methyl-2-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]ethanesulfonamide		InChI=1S/C23H34N4O6S/c1-4-34(30,31)24-16-5-8-20-18(13-16)23(29)26(3)19-7-6-17(33-21(19)15-32-20)14-22(28)27-11-9-25(2)10-12-27/h5,8,13,17,19,21,24H,4,6-7,9-12,14-15H2,1-3H3/t17-,19-,21+/m1/s1	RRCKKFPVDDPSKT-QFUCXCTJSA-N	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@@H](CC[C@@H](O3)CC(=O)N4CCN(CC4)C)N(C2=O)C	494.606	C23H34N4O6S		chebi:35358		lincs	LSM-10299;	;formula	C23H34N4O6S
chebi:27592		chebi:49406	chebi:23898	chebi:4756		ectoine		WQXNXVUDBPYKBA-YFKPBYRVSA-N	CC1=N[C@@H](CCN1)C(O)=O	(+)-1,4,5,6-tetrahydro-2-methyl-4-pyrimidinecarboxylic acid	L-ectoine	Ectoine	142.15588	C6H10N2O2	L-Ectoine	InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1	(4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid		chebi:78715	chebi:25384		wikipedia	Ectoine;	;cas	96702-03-3;	;pdbechem	4CS;	;kegg	C06231;	;formula	C6H10N2O2;	;beilstein	7288977;	;metacyc	ECTOINE;	;reaxys	7288977
chebi:17876		chebi:8859	chebi:26578	chebi:15053		rifamycin B		[(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-acetyloxy-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yloxy]acetic acid	Acetic acid, ((1,2-dihydro-5,6,17,19,21-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-9-yl)-oxy)-, 21-acetate	4-O-(Carboxymethyl)rifamycin	CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)cc(OCC(O)=O)c4c3C2=O	SQTCRTQCPJICLD-KTQDUKAHSA-N	755.80470	C39H49NO14	InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1	Rifamycin B		chebi:47622	chebi:26580	chebi:33575		cas	13929-35-6;	;kegg	C01848;	;formula	C39H49NO14;	;lipid_maps_instance	LMPK05000003
chebi:123171				4,6-dimethyl-N-(1-phenylethylideneamino)-2-pyrimidinecarboxamide		268.314	CC1=CC(=NC(=N1)C(=O)NN=C(C)C2=CC=CC=C2)C	C15H16N4O	InChI=1S/C15H16N4O/c1-10-9-11(2)17-14(16-10)15(20)19-18-12(3)13-7-5-4-6-8-13/h4-9H,1-3H3,(H,19,20)	XAKZHPBNDQBHSV-UHFFFAOYSA-N		chebi:78574		lincs	LSM-34613;	;formula	C15H16N4O
chebi:27557		chebi:820	chebi:19211		2''-nucleotidylkanamycin		2''-nucleotidylkanamycin	2''-nucleotidylkanamycins	C23H41N3O16PR3	2''-Nucleotidylkanamycin				kegg	C03456;	;formula	C23H41N3O16PR3
chebi:132484				MLI-2		cis-2,6-dimethyl-4-(6-(5-(1-methylcyclopropoxy)-1H-indazol-3-yl)pyrimidin-4-yl)morpholine	N1(C[C@@H](O[C@@H](C1)C)C)C2=NC=NC(=C2)C3=NNC4=C3C=C(C=C4)OC5(C)CC5	InChI=1S/C21H25N5O2/c1-13-10-26(11-14(2)27-13)19-9-18(22-12-23-19)20-16-8-15(28-21(3)6-7-21)4-5-17(16)24-25-20/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,24,25)/t13-,14+	379.456	ATUUNJCZCOMUKD-OKILXGFUSA-N	C21H25N5O2		chebi:35618		pmid	26407721	26824392;	;formula	C21H25N5O2
chebi:1932				4-Substituted aniline		4-Substituted aniline	92.119	Nc1ccc([*])cc1	C6H6NR				kegg	C03084;	;formula	C6H6NR
chebi:15579		chebi:18538	chebi:179	chebi:10855		(25S)-5beta-spirostan-3beta-yl beta-D-glucoside		(25S)-5beta-spirostan-3beta-yl beta-D-glucopyranoside	C33H54O8	InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1	ZNEIIZNXGCIAAL-TXUJEBAWSA-N	(25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	578.77706		chebi:37424		cas	14835-43-9;	;beilstein	99976;	;kegg	C04716	C08886;	;knapsack	C00003563;	;formula	C33H54O8
chebi:74541				Leu-Leu-Leu		LLL	Trileucine	L-Leu-L-Leu-L-Leu	leucylleucylleucine	InChI=1S/C18H35N3O4/c1-10(2)7-13(19)16(22)20-14(8-11(3)4)17(23)21-15(18(24)25)9-12(5)6/h10-15H,7-9,19H2,1-6H3,(H,20,22)(H,21,23)(H,24,25)/t13-,14-,15-/m0/s1	357.48820	C18H35N3O4	DNDWZFHLZVYOGF-KKUMJFAQSA-N	Leucyl-leucyl-leucine	CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O		chebi:47923		cas	10329-75-6;	;reaxys	2478337;	;formula	C18H35N3O4
chebi:117383				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C21H25N3O6S	IMSLJZJFFZYXRC-RWCSOYMTSA-N	447.507	InChI=1S/C21H25N3O6S/c1-31(27,28)24-14-2-3-18-16(8-14)17-9-15(29-19(12-25)21(17)30-18)10-20(26)23-11-13-4-6-22-7-5-13/h2-8,15,17,19,21,24-25H,9-12H2,1H3,(H,23,26)/t15-,17+,19+,21-/m0/s1	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=NC=C4		chebi:35358		lincs	LSM-28832;	;formula	C21H25N3O6S
chebi:126320				1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		526.553	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	InChI=1S/C24H33F3N6O4/c1-16-12-32(17(2)14-34)22(35)5-4-10-33-20(11-28-30-33)15-37-21(16)13-31(3)23(36)29-19-8-6-18(7-9-19)24(25,26)27/h6-9,11,16-17,21,34H,4-5,10,12-15H2,1-3H3,(H,29,36)/t16-,17+,21+/m1/s1	C24H33F3N6O4	MHRPTBSVTMBPJG-WWMYMODYSA-N		chebi:24995		lincs	LSM-37886;	;formula	C24H33F3N6O4
chebi:89129				N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine		Glycoursodeoxycholic acid 3-sulphate	Glycoursodeoxycholic acid 3-sulfate	C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@H](C2)O)([C@]4([C@](CC3)([C@](CC4)([C@@H](CCC(NCC(O)=O)=O)C)[H])C)[H])[H])[H])C)[H])OS(O)(=O)=O	C26H43NO8S	2-[(4R)-4-[(1S,2S,5R,7R,9S,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetic acid	DKXXSIJHWWVNMO-XROMFQGDSA-N	InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1	529.689				cas	133429-88-6;	;hmdb	HMDB02409;	;pmid	22664055	16949895	8769280;	;formula	C26H43NO8S
chebi:81553				Bacteriochlorophyll d		CC(O)c1c(C)c2\\C=C3/N=C([C@@H](CCC(=O)OC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H]3C)C3=c4c(C(=O)C3)c([*])c3=CC5=N\\C(=C/c1n2[Mg]n43)\\C(C)=C5[*]	735.20790	C45H50MgN4O4				kegg	C18162;	;formula	C45H50MgN4O4
chebi:100490				(3S,6aS,8R,10aS)-8-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(3,5-dimethyl-4-isoxazolyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		XOXZVIQHUYDNGA-XWTMOSNGSA-N	436.503	InChI=1S/C21H32N4O6/c1-12-20(13(2)31-24-12)23-21(28)25-9-15(26)10-29-11-18-17(25)6-5-16(30-18)7-19(27)22-8-14-3-4-14/h14-18,26H,3-11H2,1-2H3,(H,22,27)(H,23,28)/t15-,16+,17-,18+/m0/s1	C21H32N4O6	CC1=C(C(=NO1)C)NC(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)NCC4CC4)O				lincs	LSM-11864;	;formula	C21H32N4O6
chebi:118778				2-[(2S,5S,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]-N,N-dimethylacetamide		XITZEOXYAYTYOD-QEJZJMRPSA-N	356.439	C16H24N2O5S	CN(C)C(=O)C[C@@H]1CC[C@@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2	InChI=1S/C16H24N2O5S/c1-18(2)16(20)10-12-8-9-14(15(11-19)23-12)17-24(21,22)13-6-4-3-5-7-13/h3-7,12,14-15,17,19H,8-11H2,1-2H3/t12-,14-,15-/m0/s1				lincs	LSM-30227;	;formula	C16H24N2O5S
chebi:70168				fellutanine		cyclo(Trp-Trp)	cyclo-(L-Trp-D-Trp)	O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]1Cc1c[nH]c2ccccc12	InChI=1S/C22H20N4O2/c27-21-19(9-13-11-23-17-7-3-1-5-15(13)17)25-22(28)20(26-21)10-14-12-24-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,23-24H,9-10H2,(H,25,28)(H,26,27)/t19-,20+	C22H20N4O2	fellutanine A	(3R,6S)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione	DNHODRZUCGXYKU-BGYRXZFFSA-N	372.41980		chebi:65061		pmid	14520967	10867952	21126094;	;formula	C22H20N4O2;	;reaxys	8651145
chebi:78485				ganglioside GM2(1-)		N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-(octadecanoyl)-sphing-4-enine	1383.67470	GIVLTTJNORAZON-HDBOBKCLSA-M	InChI=1S/C67H121N3O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(80)70-43(44(77)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-89-64-57(85)56(84)59(48(38-73)91-64)93-65-58(86)62(60(49(39-74)92-65)94-63-52(69-42(4)76)55(83)54(82)47(37-72)90-63)96-67(66(87)88)35-45(78)51(68-41(3)75)61(95-67)53(81)46(79)36-71/h31,33,43-49,51-65,71-74,77-79,81-86H,5-30,32,34-40H2,1-4H3,(H,68,75)(H,69,76)(H,70,80)(H,87,88)/p-1/b33-31+/t43-,44+,45-,46+,47+,48+,49+,51+,52+,53+,54-,55+,56+,57+,58+,59+,60-,61+,62+,63-,64+,65-,67-/m0/s1	N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-stearoylsphingosine(1-)	(2S,3R,4E)-3-hydroxy-2-(stearoylamino)octadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	C67H120N3O26	N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-octadecanoylsphingosine	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC		chebi:79346	chebi:71502		formula	C67H120N3O26
chebi:89806				DG(22:4(7Z,10Z,13Z,16Z)/18:0/0:0)		ILHWYNVBJNFYEM-ZXGMNUQFSA-N	Diacylglycerol	673.062	Diglyceride	DG(22:4w6/18:0)	1-Adrenoyl-2-stearoyl-sn-glycerol	InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,41,44H,3-10,12,14-16,18,20,23-24,26,28-40H2,1-2H3/b13-11-,19-17-,22-21-,27-25-/t41-/m0/s1	Diacylglycerol(40:4)	Diacylglycerol(22:4/18:0)	DAG(22:4w6/18:0)	Diacylglycerol(22:4n6/18:0)	Diacylglycerol(22:4w6/18:0)	DAG(22:4n6/18:0)	C43H76O5	DAG(22:4/18:0)	DG(22:4n6/18:0)	DG(22:4/18:0)	C([C@@](COC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])O	DG(40:4)	DAG(40:4)	(2S)-3-hydroxy-2-(octadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate		chebi:18035		hmdb	HMDB07680;	;pmid	20671299;	;formula	C43H76O5
chebi:111485				1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	InChI=1S/C27H38N4O6S/c1-17(2)28-27(34)30(6)15-25-19(4)14-31(20(5)16-32)26(33)23-13-21(9-12-24(23)37-25)29-38(35,36)22-10-7-18(3)8-11-22/h7-13,17,19-20,25,29,32H,14-16H2,1-6H3,(H,28,34)/t19-,20-,25+/m0/s1	546.681	C27H38N4O6S	HJQIIGSKSQOFKI-ZYLNGJIFSA-N		chebi:35358		lincs	LSM-22941;	;formula	C27H38N4O6S
chebi:110766				N-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	MYTMXMAZMZDXSF-RHGYRFJNSA-N	467.558	C26H33N3O5	InChI=1S/C26H33N3O5/c1-17-14-29(19(3)30)18(2)16-34-23-13-21(27-25(31)20-9-7-6-8-10-20)11-12-22(23)26(32)28(4)15-24(17)33-5/h6-13,17-18,24H,14-16H2,1-5H3,(H,27,31)/t17-,18+,24-/m0/s1		chebi:24995		lincs	LSM-22210;	;formula	C26H33N3O5
chebi:112664				1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(phenylmethyl)-1-(3-pyridinylmethyl)urea		COC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CC3=CN=CC=C3)C(=O)NCC4=CC=CC=C4)OC	458.510	InChI=1S/C26H26N4O4/c1-33-23-12-20-11-21(25(31)29-22(20)13-24(23)34-2)17-30(16-19-9-6-10-27-14-19)26(32)28-15-18-7-4-3-5-8-18/h3-14H,15-17H2,1-2H3,(H,28,32)(H,29,31)	C26H26N4O4	MBENVHPUZJYPSD-UHFFFAOYSA-N				lincs	LSM-24074;	;formula	C26H26N4O4
chebi:68174				(-)-isoguaiacin		COc1cc(ccc1O)[C@H]1[C@H](C)[C@H](C)Cc2cc(OC)c(O)cc12	C20H24O4	TZAAYUCUPIYQBR-FKANQGBASA-N	(6R,7R,8R)-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol	InChI=1S/C20H24O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-6,8-12,20-22H,7H2,1-4H3/t11-,12-,20-/m1/s1	328.40220				pmid	21627109;	;formula	C20H24O4
chebi:124607				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	C32H38N4O5	InChI=1S/C32H38N4O5/c1-20-17-36(21(2)19-37)30(38)16-24-15-25(33-31(39)23-11-12-23)13-14-28(24)41-29(20)18-35(3)32(40)34-27-10-6-8-22-7-4-5-9-26(22)27/h4-10,13-15,20-21,23,29,37H,11-12,16-19H2,1-3H3,(H,33,39)(H,34,40)/t20-,21-,29+/m1/s1	QFAURTMSBNHGLH-RLCGNTSFSA-N	558.669				lincs	LSM-36049;	;formula	C32H38N4O5
chebi:111268				N-[2-[4-[(4-chlorophenyl)-oxomethyl]-1-piperazinyl]phenyl]-2-benzofurancarboxamide		C26H22ClN3O3	InChI=1S/C26H22ClN3O3/c27-20-11-9-18(10-12-20)26(32)30-15-13-29(14-16-30)22-7-3-2-6-21(22)28-25(31)24-17-19-5-1-4-8-23(19)33-24/h1-12,17H,13-16H2,(H,28,31)	C1CN(CCN1C2=CC=CC=C2NC(=O)C3=CC4=CC=CC=C4O3)C(=O)C5=CC=C(C=C5)Cl	459.925	VCSFCZWINCYADG-UHFFFAOYSA-N				lincs	LSM-22724;	;formula	C26H22ClN3O3
chebi:133692				gamma-Glu-Phe(1-)		gamma-glutamylphenylalaninate	293.296	C14H17N2O5	InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t10-,11-/m0/s1	(2S)-2-azaniumyl-5-{[(1S)-1-carboxylato-2-phenylethyl]amino}-5-oxopentanoate	C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CC=1C=CC=CC1)[O-]	XHHOHZPNYFQJKL-QWRGUYRKSA-M	L-gamma-Glu-L-Phe(1-)	L-gamma-glutamyl-L-phenylalaninate				formula	C14H17N2O5
chebi:112815				N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxy-N-[3-(2-oxo-1-pyrrolidinyl)propyl]benzenesulfonamide		497.609	InChI=1S/C26H31N3O5S/c1-18-7-8-19(2)25-23(18)16-20(26(31)27-25)17-29(15-5-14-28-13-4-6-24(28)30)35(32,33)22-11-9-21(34-3)10-12-22/h7-12,16H,4-6,13-15,17H2,1-3H3,(H,27,31)	DTZMXLJFFPUVDH-UHFFFAOYSA-N	C26H31N3O5S	CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(CCCN3CCCC3=O)S(=O)(=O)C4=CC=C(C=C4)OC				lincs	LSM-24225;	;formula	C26H31N3O5S
chebi:116437				1-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea		382.351	CCC(C(F)(F)F)(C(F)(F)F)NC(=O)NC1=NN=C(S1)SCC	C10H12F6N4OS2	XKAHKUXGIWVCPM-UHFFFAOYSA-N	InChI=1S/C10H12F6N4OS2/c1-3-8(9(11,12)13,10(14,15)16)18-5(21)17-6-19-20-7(23-6)22-4-2/h3-4H2,1-2H3,(H2,17,18,19,21)				lincs	LSM-27891;	;formula	C10H12F6N4OS2
chebi:117298				2-[(1S,3R,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		C28H35N3O6	DFSRPXMSRAMRJF-RYFPDZNGSA-N	InChI=1S/C28H35N3O6/c1-35-23-9-5-2-6-17(23)15-29-26(33)14-20-13-22-21-12-19(31-28(34)30-18-7-3-4-8-18)10-11-24(21)37-27(22)25(16-32)36-20/h2,5-6,9-12,18,20,22,25,27,32H,3-4,7-8,13-16H2,1H3,(H,29,33)(H2,30,31,34)/t20-,22-,25+,27+/m1/s1	509.595	COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5				lincs	LSM-28747;	;formula	C28H35N3O6
chebi:119542				N-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		XZDMLRGMHLQVSQ-TYBLODHISA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@@H](C)CO	C29H36N4O5	InChI=1S/C29H36N4O5/c1-20-17-33(21(2)19-34)28(36)24-13-23(8-11-29(37)9-4-5-10-29)16-31-27(24)38-25(20)18-32(3)26(35)14-22-7-6-12-30-15-22/h6-7,12-13,15-16,20-21,25,34,37H,4-5,9-10,14,17-19H2,1-3H3/t20-,21+,25-/m1/s1	520.621		chebi:35618		lincs	LSM-30989;	;formula	C29H36N4O5
chebi:116115				3-[(1-phenyl-5-tetrazolyl)thio]-2-oxolanone		InChI=1S/C11H10N4O2S/c16-10-9(6-7-17-10)18-11-12-13-14-15(11)8-4-2-1-3-5-8/h1-5,9H,6-7H2	C11H10N4O2S	262.289	IPAZIKZSNCFZNP-UHFFFAOYSA-N	C1COC(=O)C1SC2=NN=NN2C3=CC=CC=C3				lincs	LSM-27571;	;formula	C11H10N4O2S
chebi:75361				N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide		InChI=1S/C22H17N3O4/c1-2-14-6-8-15(9-7-14)22-24-19-13-17(10-11-20(19)29-22)23-21(26)16-4-3-5-18(12-16)25(27)28/h3-13H,2H2,1H3,(H,23,26)	C22H17N3O4	ALDLRFRHDGPXCC-UHFFFAOYSA-N	CCc1ccc(cc1)-c1nc2cc(NC(=O)c3cccc(c3)[N+]([O-])=O)ccc2o1	N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide	387.38810		chebi:22702		formula	C22H17N3O4
chebi:98375				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-methoxybenzenesulfonamide		424.513	InChI=1S/C20H28N2O6S/c1-27-17-7-3-4-8-19(17)29(25,26)21-16-10-9-15(28-18(16)14-23)13-20(24)22-11-5-2-6-12-22/h3-4,7-10,15-16,18,21,23H,2,5-6,11-14H2,1H3/t15-,16-,18-/m1/s1	C20H28N2O6S	LFPPDYCBOCBVHR-JFIYKMOQSA-N	COC1=CC=CC=C1S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)N3CCCCC3		chebi:35358		lincs	LSM-9754;	;formula	C20H28N2O6S
chebi:131235				1-[(1-tert-butyl-5-tetrazolyl)-(4-methylphenyl)methyl]-4-methylpiperidine		CC1CCN(CC1)C(C2=CC=C(C=C2)C)C3=NN=NN3C(C)(C)C	327.468	CSXVYXLMDSGRFU-UHFFFAOYSA-N	InChI=1S/C19H29N5/c1-14-6-8-16(9-7-14)17(23-12-10-15(2)11-13-23)18-20-21-22-24(18)19(3,4)5/h6-9,15,17H,10-13H2,1-5H3	C19H29N5				lincs	LSM-15478;	;formula	C19H29N5
chebi:117363				2-[(1R,3R,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		KXSIODNMTPRENB-ODZKNYGOSA-N	C21H28N2O6	404.458	InChI=1S/C21H28N2O6/c1-27-19(25)10-14-9-16-15-8-13(23-21(26)22-12-4-2-3-5-12)6-7-17(15)29-20(16)18(11-24)28-14/h6-8,12,14,16,18,20,24H,2-5,9-11H2,1H3,(H2,22,23,26)/t14-,16-,18-,20+/m1/s1	COC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCC4				lincs	LSM-28812;	;formula	C21H28N2O6
chebi:60917				(2R,3S,2'R)-nadolol		CC(C)(C)NC[C@@H](O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12	VWPOSFSPZNDTMJ-YUELXQCFSA-N	C17H27NO4	InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14-,15+/m1/s1	(2R,3S)-5-{[(2R)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-1,2,3,4-tetrahydronaphthalene-2,3-diol	309.40060		chebi:35618		reaxys	7518264;	;formula	C17H27NO4;	;pmid	20945127
chebi:117990				N-[(2S,3S,6S)-6-[2-[[(4-chloroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]cyclohexanecarboxamide		437.961	CMUIIZXJLAYAHO-SLFFLAALSA-N	InChI=1S/C22H32ClN3O4/c23-16-6-8-17(9-7-16)25-22(29)24-13-12-18-10-11-19(20(14-27)30-18)26-21(28)15-4-2-1-3-5-15/h6-9,15,18-20,27H,1-5,10-14H2,(H,26,28)(H2,24,25,29)/t18-,19-,20+/m0/s1	C22H32ClN3O4	C1CCC(CC1)C(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)NC3=CC=C(C=C3)Cl				lincs	LSM-29439;	;formula	C22H32ClN3O4
chebi:62748				6-cyclohexylsulfanyl-1-ethoxymethyl-5-isopropyluracil		6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione	InChI=1S/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20)	6-(cyclohexylthio)-1-(ethoxymethyl)-5-isopropyluracil	CCOCn1c(SC2CCCCC2)c(C(C)C)c(=O)[nH]c1=O	6-cyclohexylthio-1-ethoxymethyl-5-isopropyluracil	326.45400	JKXLRLDPSLZEDD-UHFFFAOYSA-N	C16H26N2O3S		chebi:22327		pdbechem	612;	;reaxys	8501573;	;formula	C16H26N2O3S;	;pmid	10579814
chebi:107043				3-(3-methylphenyl)-1-[4-(4-morpholinyl)phenyl]-2-propen-1-one		CC1=CC=CC(=C1)C=CC(=O)C2=CC=C(C=C2)N3CCOCC3	InChI=1S/C20H21NO2/c1-16-3-2-4-17(15-16)5-10-20(22)18-6-8-19(9-7-18)21-11-13-23-14-12-21/h2-10,15H,11-14H2,1H3	C20H21NO2	307.387	GXTSCSPSZPDOSU-UHFFFAOYSA-N		chebi:23086		lincs	LSM-18397;	;formula	C20H21NO2
chebi:114260				2-chloro-N-(4-fluorophenyl)-3-phenyl-2-propenamide		C1=CC=C(C=C1)C=C(C(=O)NC2=CC=C(C=C2)F)Cl	PADSEXCZNDPRGR-UHFFFAOYSA-N	275.706	C15H11ClFNO	InChI=1S/C15H11ClFNO/c16-14(10-11-4-2-1-3-5-11)15(19)18-13-8-6-12(17)7-9-13/h1-10H,(H,18,19)		chebi:23247		lincs	LSM-25720;	;formula	C15H11ClFNO
chebi:127934				N-[[(2S,3S,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-methoxyacetamide		COCC(=O)NC[C@@H]1[C@@H]([C@@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3	HYTBDRSJFLLOBU-HBFSDRIKSA-N	InChI=1S/C21H24N2O4/c1-27-14-19(25)22-12-17-20(15-8-4-2-5-9-15)18(13-24)23(17)21(26)16-10-6-3-7-11-16/h2-11,17-18,20,24H,12-14H2,1H3,(H,22,25)/t17-,18+,20+/m1/s1	C21H24N2O4	368.427				lincs	LSM-39490;	;formula	C21H24N2O4
chebi:35602				chromene		chromene	C9H8O				formula	C9H8O
chebi:8458				Prolyl-peptide		OC(=O)[C@H]([*])NC(=O)[C@@H]1CCCN1	Prolyl-peptide	171.174	C7H11N2O3R				kegg	C02186;	;formula	C7H11N2O3R
chebi:113341				4-chloro-N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		FLBHXJCYMARYBO-XGHQBKJUSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@@H](C)CO	InChI=1S/C22H32ClN5O5S/c1-16-11-28(17(2)14-29)22(30)5-4-10-27-12-19(24-25-27)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,12,16-17,21,29H,4-5,10-11,13-15H2,1-3H3/t16-,17-,21+/m0/s1	514.040	C22H32ClN5O5S		chebi:24995		lincs	LSM-24752;	;formula	C22H32ClN5O5S
chebi:59861				beta-D-Gal-(1->4)-alpha-D-Glc-(1->3)-[alpha-D-GlcNAc-(1->2)]-alpha-L-Hep		2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->3)]-L-glycero-alpha-D-manno-heptopyranose	[H][C@@]1(O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)CO	InChI=1S/C27H47NO22/c1-6(33)28-11-14(37)12(35)8(3-30)44-25(11)50-23-22(19(42)20(7(34)2-29)47-24(23)43)49-27-18(41)16(39)21(10(5-32)46-27)48-26-17(40)15(38)13(36)9(4-31)45-26/h7-27,29-32,34-43H,2-5H2,1H3,(H,28,33)/t7-,8+,9+,10+,11+,12+,13-,14+,15-,16+,17+,18+,19+,20+,21+,22-,23-,24-,25+,26-,27+/m0/s1	737.65560	C27H47NO22	beta-D-Galp-(1->4)-alpha-D-Glcp-(1->3)-[alpha-D-GlcpNAc-(1->2)]-alpha-L-Hepp	QMCUNCYYLYBNSE-GKSOKUMCSA-N	beta-Gal-(1->4)-alpha-Glc-(1->3)-[alpha-GlcNAc-(1->2)]-alpha-Hep				pmid	10593954;	;formula	C27H47NO22
chebi:129963				(6R,7R,8R)-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		MEZRSQVRRGLIAD-AWRGLXIESA-N	CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CN4CCOCC4	C24H31N3O4	425.522	InChI=1S/C24H31N3O4/c1-2-3-4-5-18-6-8-19(9-7-18)24-20-14-26(16-23(30)27(20)21(24)17-28)22(29)15-25-10-12-31-13-11-25/h6-9,20-21,24,28H,2-3,10-17H2,1H3/t20-,21-,24+/m0/s1				lincs	LSM-41514;	;formula	C24H31N3O4
chebi:28809		chebi:159		(1S,2S)-1,2-dihydronaphthalene-1,2-diol		O[C@H]1C=Cc2ccccc2[C@@H]1O	QPUHWUSUBHNZCG-UWVGGRQHSA-N	InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10-/m0/s1	(1S,2S)-1,2-dihydroxy-1,2-dihydronaphthalene	162.18520	(1S,2S)-1,2-dihydronaphthalene-1,2-diol	(1S,2S)-1,2-Dihydronaphthalene-1,2-diol	C10H10O2		chebi:27039		beilstein	1909467;	;kegg	C04514;	;reaxys	1909467;	;formula	C10H10O2
chebi:100622				N-[(2S,3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-fluorobenzamide		AKLLRXAVVXEIMF-QLFBSQMISA-N	336.359	InChI=1S/C17H21FN2O4/c1-20(2)16(22)9-13-7-8-14(15(10-21)24-13)19-17(23)11-3-5-12(18)6-4-11/h3-8,13-15,21H,9-10H2,1-2H3,(H,19,23)/t13-,14+,15-/m1/s1	C17H21FN2O4	CN(C)C(=O)C[C@H]1C=C[C@@H]([C@H](O1)CO)NC(=O)C2=CC=C(C=C2)F				lincs	LSM-11996;	;formula	C17H21FN2O4
chebi:70350				Bussealin C		XEIIFLOQVMORAW-UHFFFAOYSA-N	C17H20O5	3',2'',3''-Trihydroxy-4',4''-dimethoxy-1,3-diphenylpropane	304.33770	InChI=1S/C17H20O5/c1-21-14-8-6-11(10-13(14)18)4-3-5-12-7-9-15(22-2)17(20)16(12)19/h6-10,18-20H,3-5H2,1-2H3	COc1ccc(CCCc2ccc(OC)c(O)c2O)cc1O				pmid	20942441;	;formula	C17H20O5
chebi:79069				N-hexanoylsphingosine-1-phosphoethanolamine		InChI=1S/C26H53N2O6P/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-25(29)24(28-26(30)20-17-6-4-2)23-34-35(31,32)33-22-21-27/h18-19,24-25,29H,3-17,20-23,27H2,1-2H3,(H,28,30)(H,31,32)/b19-18+/t24-,25+/m0/s1	N-hexanoylsphing-4-enine-1-phosphoethanolamine	520.68260	PRZFATFRGRQGHI-WHUSYDGZSA-N	2-aminoethyl (2S,3R,4E)-2-(hexanoylamino)-3-hydroxyoctadec-4-en-1-yl hydrogen phosphate	C26H53N2O6P	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(=O)OCCN)NC(=O)CCCCC		chebi:28943		formula	C26H53N2O6P
chebi:81970				penconazole		racemic penconazole	(+-)-penconazole	C13H15Cl2N3	rac-1-[2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole	(RS)-penconazole	284.18400	rac-penconazole				pesticides	penconazole;	;kegg	C18801;	;formula	C13H15Cl2N3;	;cas	66246-88-6;	;pmid	25171112	25349889	23242260	22878863	24833021	24431517	23827731	23811263;	;reaxys	541488
chebi:61735				lipid IIA		1536.83680	TYGQMXOPLFWYPM-ISFHUDAKSA-N	4-amino-4-deoxy-beta-L-arabinopyranosyl 2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phospho-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-alpha-D-glucopyranosyl hydrogen phosphate	InChI=1S/C73H139N3O26P2/c1-5-9-13-17-21-25-29-33-37-41-52(78)45-59(82)75-63-69(98-61(84)47-54(80)43-39-35-31-27-23-19-15-11-7-3)66(87)58(97-72(63)101-104(92,93)102-73-67(88)65(86)56(74)50-94-73)51-95-71-64(76-60(83)46-53(79)42-38-34-30-26-22-18-14-10-6-2)70(68(57(49-77)96-71)100-103(89,90)91)99-62(85)48-55(81)44-40-36-32-28-24-20-16-12-8-4/h52-58,63-73,77-81,86-88H,5-51,74H2,1-4H3,(H,75,82)(H,76,83)(H,92,93)(H2,89,90,91)/t52-,53-,54-,55-,56+,57-,58-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-/m1/s1	4-amino-4-deoxy-beta-L-arabinopyranosyl 2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-alpha-D-glucopyranosyl hydrogen phosphate	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(=O)O[C@H]1OC[C@H](N)[C@H](O)[C@H]1O	C73H139N3O26P2		chebi:25051		pmid	11535604	10788469;	;formula	C73H139N3O26P2
chebi:9082				sedoheptulose 1-phosphate		Sedoheptulose 1-phosphate	JPTRNFAYXMBCLJ-SHUUEZRQSA-N	290.16176	1-O-phosphono-D-altro-hept-2-ulose	[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O	altro-Heptulose 1-phosphate	D-altro-hept-2-ulose 1-(dihydrogen phosphate)	InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h3,5-9,11-13H,1-2H2,(H2,14,15,16)/t3-,5-,6-,7-/m1/s1	C7H15O10P				kegg	C06222;	;formula	C7H15O10P
chebi:16882		chebi:12744	chebi:8951		S(8)-aminomethyldihydrolipoylprotein		C9H18NOS2R	[Protein]-S8-aminomethyldihydrolipoyllysine	H-Protein-S-aminomethyldihydrolipoyllysine	S-Aminomethyldihydrolipoylprotein				kegg	C01242;	;formula	C9H18NOS2R
chebi:112749				N-butyl-N-[2,5-dioxo-1-(4-propoxyphenyl)-3-pyrrolidinyl]acetamide		InChI=1S/C19H26N2O4/c1-4-6-11-20(14(3)22)17-13-18(23)21(19(17)24)15-7-9-16(10-8-15)25-12-5-2/h7-10,17H,4-6,11-13H2,1-3H3	346.421	CCCCN(C1CC(=O)N(C1=O)C2=CC=C(C=C2)OCCC)C(=O)C	ODPAZIIQONOQMX-UHFFFAOYSA-N	C19H26N2O4				lincs	LSM-24159;	;formula	C19H26N2O4
chebi:124666				N-[[(2R,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylmethanesulfonamide		427.560	GJNVPSGZCJMKRU-CLCXKQKWSA-N	InChI=1S/C20H33N3O5S/c1-14-11-23(15(2)13-24)20(25)10-16-9-17(21(3)4)7-8-18(16)28-19(14)12-22(5)29(6,26)27/h7-9,14-15,19,24H,10-13H2,1-6H3/t14-,15-,19+/m1/s1	C20H33N3O5S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO		chebi:23665		lincs	LSM-36108;	;formula	C20H33N3O5S
chebi:37535				D-mannarate(2-)		InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4-/m0/s1	[H][C@@](O)(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O	C6H8O8	DSLZVSRJTYRBFB-LDHWTSMMSA-L	208.12292	D-mannarate		chebi:37539		formula	C6H8O8
chebi:83914				omega-hydroxy-15-methylpalmitate		InChI=1S/C17H34O3/c1-16(15-18)13-11-9-7-5-3-2-4-6-8-10-12-14-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)/p-1	16-hydroxy-15-methylpalmitate	C17H33O3	omega-hydroxy-15-methyl-hexadecanoate	CC(CO)CCCCCCCCCCCCCC([O-])=O	omega-hydroxyisoheptadecanoate(1-)	omega-hydroxy-15-methylhexadecanoate	16-hydroxy-15-methylhexadecanoate	285.44270	ADEHZUFYJHOPKU-UHFFFAOYSA-M		chebi:67013	chebi:76307	chebi:57560	chebi:58956		pmid	19933331;	;formula	C17H33O3
chebi:34595				Butylbenzyl phthalate		InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3	CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1	Butyl phenylmethyl 1,2-benzenedicarboxylate	IRIAEXORFWYRCZ-UHFFFAOYSA-N	Butylbenzyl phthalate	C19H20O4	312.360		chebi:90628		cas	85-68-7;	;lincs	LSM-20963;	;kegg	C14211;	;formula	C19H20O4
chebi:28060		chebi:7158	chebi:21567		N-acetyl-N(6),O-didemethylpuromycin 5'-phosphate		N-Acetyl-N6,O-didemethylpuromycin-5'-phosphate	N-acetyl-N6,O-didemethylpuromycin-5'-phosphate	C22H28N7O9P				kegg	C07029;	;formula	C22H28N7O9P
chebi:110282				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		455.504	C24H29N3O6	InChI=1S/C24H29N3O6/c1-27(2)22(29)12-17-11-19-18-10-15(6-9-20(18)33-23(19)21(13-28)32-17)26-24(30)25-14-4-7-16(31-3)8-5-14/h4-10,17,19,21,23,28H,11-13H2,1-3H3,(H2,25,26,30)/t17-,19+,21-,23-/m1/s1	RNEATWJSKJKSLU-GUBFDYSESA-N	CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)OC				lincs	LSM-21731;	;formula	C24H29N3O6
chebi:36630				2,6-naphthyridine		InChI=1S/C8H6N2/c1-3-9-6-8-2-4-10-5-7(1)8/h1-6H	130.14672	2,6-naphthyridine	C8H6N2	c1cc2cnccc2cn1	SSNMISUJOQAFRR-UHFFFAOYSA-N		chebi:36624		beilstein	606137;	;cas	253-50-9;	;gmelin	1043067;	;formula	C8H6N2
chebi:49603		chebi:38636	chebi:49602		lapatinib		581.05840	N-[3-chloro-4-(3-fluorobenzyloxy)phenyl]-6-[5-({[2-(methanesulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine	Tykerb	InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)	C29H26ClFN4O4S	GW 572016	N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(METHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-QUINAZOLINAMINE	BCFGMOOMADDAQU-UHFFFAOYSA-N	CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1	N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)-2-furanyl)-4-quinazolinamine				wikipedia	Lapatinib;	;cas	231277-92-2;	;lincs	LSM-1051;	;formula	581.05840	C29H26ClFN4O4S;	;beilstein	10502247;	;drugbank	DB01259;	;pdbechem	FMM
chebi:104654				4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H](CCCCO1)C)[C@H](C)CO)C	InChI=1S/C29H46F3N3O5/c1-6-14-34(5)18-26-20(2)17-35(21(3)19-36)28(38)24-16-23(33-27(37)12-13-29(30,31)32)10-11-25(24)40-22(4)9-7-8-15-39-26/h10-11,16,20-22,26,36H,6-9,12-15,17-19H2,1-5H3,(H,33,37)/t20-,21+,22+,26-/m0/s1	573.689	C29H46F3N3O5	ZWQRBFIYGZIGKO-BOCITWAFSA-N		chebi:24995		lincs	LSM-16017;	;formula	C29H46F3N3O5
chebi:107599				(2S)-2-[[[4-[[4-[[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]methyl]anilino]-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]propanoic acid tert-butyl ester		InChI=1S/C24H33N5O6/c1-14(21(32)34-23(2,3)4)28-19(30)17-18(27-13-26-17)20(31)29-16-10-8-15(9-11-16)12-25-22(33)35-24(5,6)7/h8-11,13-14H,12H2,1-7H3,(H,25,33)(H,26,27)(H,28,30)(H,29,31)/t14-/m0/s1	C24H33N5O6	C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(N=CN1)C(=O)NC2=CC=C(C=C2)CNC(=O)OC(C)(C)C	487.550	LYCSQYGDKXPKPY-AWEZNQCLSA-N				lincs	LSM-18955;	;formula	C24H33N5O6
chebi:82917				hexosyl-(1<->1')-N-acylsphingosine		HexCer(d18:1)	hexosyl-(1<->1')-N-acylsphing-4-enine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC([*])=O	C25H46NO8R		chebi:23079		pmid	20671299;	;formula	C25H46NO8R
chebi:123093				2-[(1S,3R,4aR,9aS)-6-[(2-cyclopropyl-1-oxoethyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		375.416	COC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4	C20H25NO6	InChI=1S/C20H25NO6/c1-25-19(24)9-13-8-15-14-7-12(21-18(23)6-11-2-3-11)4-5-16(14)27-20(15)17(10-22)26-13/h4-5,7,11,13,15,17,20,22H,2-3,6,8-10H2,1H3,(H,21,23)/t13-,15-,17+,20+/m1/s1	RBGXSVUHPLBJIK-HMPASCQOSA-N				lincs	LSM-34536;	;formula	C20H25NO6
chebi:107964				N-[5-[(4-methylphenyl)methyl]-2-thiazolyl]-2-oxolanecarboxamide		InChI=1S/C16H18N2O2S/c1-11-4-6-12(7-5-11)9-13-10-17-16(21-13)18-15(19)14-3-2-8-20-14/h4-7,10,14H,2-3,8-9H2,1H3,(H,17,18,19)	CC1=CC=C(C=C1)CC2=CN=C(S2)NC(=O)C3CCCO3	302.393	C16H18N2O2S	JDUKUMMTDHDZTH-UHFFFAOYSA-N				lincs	LSM-19341;	;formula	C16H18N2O2S
chebi:51697				apalcillin sodium		543.52805	apalcillin sodium salt	PC 904	Lumota	sodium 6beta-{(2R)-2-[(4-hydroxy-1,5-naphthyridin-3-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate	InChI=1S/C25H23N5O6S.Na/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31;/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36);/q;+1/p-1/t15-,17-,19+,23-;/m1./s1	C25H22N5NaO6S	DIGBQDMXLUJMHN-FSWJYKAZSA-M	C25H22N5O6S.Na	apalcillin sodium	[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c1cnc2cccnc2c1O)c1ccccc1)C([O-])=O				cas	58795-03-2;	;patent	US4005075;	;kegg	D02415;	;formula	C25H22N5O6S.Na	C25H22N5NaO6S
chebi:83115				(3Z)-dec-3-en-1-yl hydrogen sulfate		WSBCIWCIAPMFLY-FPLPWBNLSA-N	(3Z)-dec-3-en-1-yl hydrogen sulfate	CCCCCC\\C=C/CCOS(O)(=O)=O	C10H20O4S	236.32800	InChI=1S/C10H20O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h7-8H,2-6,9-10H2,1H3,(H,11,12,13)/b8-7-		chebi:25704	chebi:26819		formula	C10H20O4S
chebi:109225				6-amino-1-(4-chlorophenyl)-2-oxo-4-(1,2,4-triazol-1-ylmethyl)-5-pyrimidinecarbonitrile		InChI=1S/C14H10ClN7O/c15-9-1-3-10(4-2-9)22-13(17)11(5-16)12(20-14(22)23)6-21-8-18-7-19-21/h1-4,7-8H,6,17H2	C14H10ClN7O	WFNNTEWBUJMZOD-UHFFFAOYSA-N	C1=CC(=CC=C1N2C(=C(C(=NC2=O)CN3C=NC=N3)C#N)N)Cl	327.729		chebi:18379		lincs	LSM-20622;	;formula	C14H10ClN7O
chebi:43199				N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide		227.30008	N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE	C12H21NO3	[H]N(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])C(=O)OC([H])([H])C1([H])[H]	JKEJEOJPJVRHMQ-JTQLQIEISA-N	InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1	N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide		chebi:29348	chebi:22950		pdbechem	HTF;	;formula	C12H21NO3
chebi:73616				Met-Val		InChI=1S/C10H20N2O3S/c1-6(2)8(10(14)15)12-9(13)7(11)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1	CSCC[C@H](N)C(=O)N[C@@H](C(C)C)C(O)=O	C10H20N2O3S	L-Met-L-Val	methionylvaline	248.34200	MV	BJFJQOMZCSHBMY-YUMQZZPRSA-N	M-V	L-methionyl-L-valine		chebi:46761		hmdb	HMDB28986;	;reaxys	2270147;	;formula	C10H20N2O3S
chebi:32103				Rokitamycin		C42H69NO15	Rokitamycin				cas	74014-51-0;	;kegg	D01897;	;formula	C42H69NO15
chebi:129475				N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-[4-(3-pyridinyl)phenyl]-2-azetidinyl]methyl]-N-propylacetamide		CCCN(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CN=CC=C3)C(=O)C	C21H27N3O2	InChI=1S/C21H27N3O2/c1-3-11-24(15(2)26)13-19-21(20(14-25)23-19)17-8-6-16(7-9-17)18-5-4-10-22-12-18/h4-10,12,19-21,23,25H,3,11,13-14H2,1-2H3/t19-,20-,21-/m1/s1	353.459	OLEGCAPACSSNFZ-NJDAHSKKSA-N				lincs	LSM-41026;	;formula	C21H27N3O2
chebi:101721				N-[2-[(2S,5R,6R)-5-[[(2-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclohexanecarboxamide		C1CCC(CC1)C(=O)NCC[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3F	421.506	ABKGFAHRWOKBSI-DBVUQKKJSA-N	C22H32FN3O4	InChI=1S/C22H32FN3O4/c23-17-8-4-5-9-18(17)25-22(29)26-19-11-10-16(30-20(19)14-27)12-13-24-21(28)15-6-2-1-3-7-15/h4-5,8-9,15-16,19-20,27H,1-3,6-7,10-14H2,(H,24,28)(H2,25,26,29)/t16-,19+,20-/m0/s1				lincs	LSM-13083;	;formula	C22H32FN3O4
chebi:113949				LSM-25381		C29H38N4O5	522.637	InChI=1S/C29H38N4O5/c1-21-17-33(22(2)20-34)29(36)25-15-24(10-9-23-7-5-4-6-8-23)16-30-28(25)38-26(21)18-31(3)27(35)19-32-11-13-37-14-12-32/h4-10,15-16,21-22,26,34H,11-14,17-20H2,1-3H3/t21-,22-,26+/m0/s1	IBJZSIVAOQZUGO-AOJNWGRGSA-N	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@@H](C)CO				lincs	LSM-25381;	;formula	C29H38N4O5
chebi:110779				(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxopropylamino)-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		462.583	InChI=1S/C24H38N4O5/c1-8-22(29)26-18-9-10-20-19(11-18)23(30)27(6)13-21(32-7)16(4)12-28(17(5)14-33-20)24(31)25-15(2)3/h9-11,15-17,21H,8,12-14H2,1-7H3,(H,25,31)(H,26,29)/t16-,17-,21-/m0/s1	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)NC(C)C)C	MRVBJXLMKDIORH-FIKGOQFSSA-N	C24H38N4O5		chebi:24995		lincs	LSM-22223;	;formula	C24H38N4O5
chebi:79437				1,2,4,5-Tetrahydrotestolactone		C19H28O3	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2	D-Homo-17a-oxa-5alpha-androstane-3,17-dione	CXFWIKINSICEBC-ARKCUIHYSA-N	304.42380	InChI=1S/C19H28O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h12,14-16H,3-11H2,1-2H3/t12-,14+,15-,16-,18-,19-/m0/s1				cas	7801-32-3;	;kegg	C14912;	;formula	C19H28O3
chebi:79623				LY-202769		DWDPCGQQNLAFEN-UHFFFAOYSA-N	InChI=1S/C27H24ClN3O2/c1-17(2)33-21-7-5-6-20(15-21)31-26(30-25-9-4-3-8-22(25)27(31)32)13-10-18-16-29-24-12-11-19(28)14-23(18)24/h3-9,11-12,14-17,29H,10,13H2,1-2H3	C27H24ClN3O2	457.95100	CC(C)Oc1cccc(c1)-n1c(CCc2c[nH]c3ccc(Cl)cc23)nc2ccccc2c1=O	2-[2-(5-Chloro-1H-indol-3-yl)ethyl]-3-[3-(1-methylethoxy)phenyl]-4(3H)-quinazolinone				cas	139543-40-1;	;kegg	C15104;	;formula	C27H24ClN3O2
chebi:70149				(2S,3aR,9bR)-6,7-dihydroxy-8-methoxy-2-propyl-3,3a-dihydro-2H-furo[3,2-c]isochromen-5(9bH)-one		InChI=1S/C15H18O6/c1-3-4-7-5-10-14(20-7)8-6-9(19-2)12(16)13(17)11(8)15(18)21-10/h6-7,10,14,16-17H,3-5H2,1-2H3/t7-,10+,14+/m0/s1	XFTQOARYRNZEFJ-LTRYTXMFSA-N	[H][C@@]12C[C@H](CCC)O[C@]1([H])c1cc(OC)c(O)c(O)c1C(=O)O2	C15H18O6	294.29980		chebi:24676		pmid	21174408;	;formula	C15H18O6
chebi:68455				o-methylhippuric acid		N-(o-Toluoyl)glycine	193.19920	2-methylhippuric acid	o-Toluric acid	InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)	YOEBAVRJHRCKRE-UHFFFAOYSA-N	N-(2-methylbenzoyl)glycine	Cc1ccccc1C(=O)NCC(O)=O	C10H11NO3		chebi:16180		cas	42013-20-7;	;hmdb	HMDB11723;	;reaxys	2103944;	;formula	C10H11NO3;	;pmid	22770225
chebi:34294				2-Methoxy-6Z-hexadecenoic acid		2-Methoxy-6Z-hexadecenoic acid	C17H32O3	InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h11-12,16H,3-10,13-15H2,1-2H3,(H,18,19)/b12-11-	2-Methoxy-6Z-hexadecenoate	CCCCCCCCC\\C=C/CCCC(OC)C(O)=O	284.435	KGJRSNOTKLROQM-QXMHVHEDSA-N	(6Z)-2-Methoxyhexadecenoic acid		chebi:15904		kegg	C13946;	;formula	C17H32O3
chebi:73502				Glu-Val-Val		L-Glu-L-Val-L-Val	C15H27N3O6	345.39140	SOYWRINXUSUWEQ-DLOVCJGASA-N	E-V-V	EVV	L-alpha-glutamyl-L-valyl-L-valine	CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(O)=O	InChI=1S/C15H27N3O6/c1-7(2)11(14(22)18-12(8(3)4)15(23)24)17-13(21)9(16)5-6-10(19)20/h7-9,11-12H,5-6,16H2,1-4H3,(H,17,21)(H,18,22)(H,19,20)(H,23,24)/t9-,11-,12-/m0/s1		chebi:47923		formula	C15H27N3O6
chebi:91741				(10R,13S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one		312.447	InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17?,18?,19?,20-,21-/m0/s1	C21H28O2	WWYNJERNGUHSAO-RYHLCRTJSA-N	CC[C@]12CCC3[C@H]4CCC(=O)C=C4CCC3C1CC[C@]2(C#C)O				lincs	LSM-1612;	;formula	C21H28O2
chebi:105842				LSM-17203		C1CC(OC1)CN=CC2C(=O)C3=CC=CC=C3C2=O	C15H15NO3	257.285	InChI=1S/C15H15NO3/c17-14-11-5-1-2-6-12(11)15(18)13(14)9-16-8-10-4-3-7-19-10/h1-2,5-6,9-10,13H,3-4,7-8H2	DBBULPFSAWELFQ-UHFFFAOYSA-N		chebi:3992	chebi:24789		lincs	LSM-17203;	;formula	C15H15NO3
chebi:111014				1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		QSYAMXVABCSWEP-KAMGSVSWSA-N	622.720	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F	C32H45F3N4O5	InChI=1S/C32H45F3N4O5/c1-21-18-39(22(2)20-40)30(41)27-17-26(37(4)5)14-15-28(27)44-23(3)9-7-8-16-43-29(21)19-38(6)31(42)36-25-12-10-24(11-13-25)32(33,34)35/h10-15,17,21-23,29,40H,7-9,16,18-20H2,1-6H3,(H,36,42)/t21-,22+,23+,29+/m0/s1		chebi:24995		lincs	LSM-22457;	;formula	C32H45F3N4O5
chebi:98494				N-[(2R,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide		JKKDNXFJBMMQFP-LNLFQRSKSA-N	434.511	InChI=1S/C20H26N4O5S/c25-13-19-17(24-20(26)18-12-21-10-11-22-18)7-6-16(29-19)8-9-23-30(27,28)14-15-4-2-1-3-5-15/h1-5,10-12,16-17,19,23,25H,6-9,13-14H2,(H,24,26)/t16-,17-,19-/m0/s1	C20H26N4O5S	C1C[C@@H]([C@@H](O[C@@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=NC=CN=C3				lincs	LSM-9873;	;formula	C20H26N4O5S
chebi:47439				6-chloro-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}-1-benzothiophene-2-sulfonamide		6-chloro-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1-benzothiophene-2-sulfonamide	C19H22ClN3O5S2	471.97990	InChI=1S/C19H22ClN3O5S2/c1-12(18(24)22-6-8-28-9-7-22)23-5-4-15(19(23)25)21-30(26,27)17-10-13-2-3-14(20)11-16(13)29-17/h2-3,10-12,15,21H,4-9H2,1H3/t12-,15-/m0/s1	6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE	[H]N([C@]1([H])C(=O)N(C([H])([H])C1([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])C([H])([H])[H])S(=O)(=O)c1sc2c([H])c(Cl)c([H])c([H])c2c1[H]	PHLKBODTBJLXRD-WFASDCNBSA-N		chebi:35358	chebi:74223		pdbechem	GS6;	;formula	C19H22ClN3O5S2
chebi:66479				siamenol		CC(C)=CCc1cc2c(cc1O)[nH]c1ccc(C)cc21	265.34960	6-methyl-3-(3-methylbut-2-en-1-yl)-9H-carbazol-2-ol	C18H19NO	BBPNJGRZPSCZBB-UHFFFAOYSA-N	InChI=1S/C18H19NO/c1-11(2)4-6-13-9-15-14-8-12(3)5-7-16(14)19-17(15)10-18(13)20/h4-5,7-10,19-20H,6H2,1-3H3				patent	WO2008156656	CN102382038;	;reaxys	8633278;	;formula	C18H19NO;	;pmid	17036106	17602532	10757740
chebi:51884				tetrahydroasterriquinone		C(C(N1C=C(C2=CC=CC=C21)C3=C(C(C(C4=CN(C5=CC=CC=C45)C(CC)(C)C)=C(C3=O)O)=O)O)(C)C)C	InChI=1S/C32H34N2O4/c1-7-31(3,4)33-17-21(19-13-9-11-15-23(19)33)25-27(35)29(37)26(30(38)28(25)36)22-18-34(32(5,6)8-2)24-16-12-10-14-20(22)24/h9-18,35,38H,7-8H2,1-6H3	510.625	2,5-dihydroxy-3,6-bis[1-(2-methylbutan-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione	C32H34N2O4	OXRDUMBQGCRVSK-UHFFFAOYSA-N		chebi:51880	chebi:132126		beilstein	732697;	;formula	C32H34N2O4
chebi:119144				2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide		C22H31F3N4O4	InChI=1S/C22H31F3N4O4/c23-22(24,25)15-3-5-16(6-4-15)27-21(32)28-18-8-7-17(33-19(18)14-30)13-20(31)26-9-12-29-10-1-2-11-29/h3-6,17-19,30H,1-2,7-14H2,(H,26,31)(H2,27,28,32)/t17-,18+,19+/m0/s1	SLCLMSLRMDGYCU-IPMKNSEASA-N	C1CCN(C1)CCNC(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	472.502				lincs	LSM-30593;	;formula	C22H31F3N4O4
chebi:111728				(2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		349.468	InChI=1S/C19H31N3O3/c1-13-11-22(14(2)12-23)19(24)9-15-8-16(21(4)5)6-7-17(15)25-18(13)10-20-3/h6-8,13-14,18,20,23H,9-12H2,1-5H3/t13-,14-,18+/m0/s1	C19H31N3O3	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CNC)[C@@H](C)CO	WYKJOBISBUCKND-SUNYJGFJSA-N		chebi:23665		lincs	LSM-23142;	;formula	C19H31N3O3
chebi:100951				(2R,3R,4R)-2-cyano-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propan-2-yl-1-azetidinecarboxamide		C21H22FN3O2	GQNJFXBZXQABNJ-SLFFLAALSA-N	InChI=1S/C21H22FN3O2/c1-13(2)24-21(27)25-18(11-23)20(19(25)12-26)16-5-3-14(4-6-16)15-7-9-17(22)10-8-15/h3-10,13,18-20,26H,12H2,1-2H3,(H,24,27)/t18-,19-,20+/m0/s1	367.417	CC(C)NC(=O)N1[C@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CC=C(C=C3)F)CO				lincs	LSM-12324;	;formula	C21H22FN3O2
chebi:69677				Sarmentosumin C		5,7-dihydroxy-6-(2'''-hydroxy-5'''-(2''''-hydroxy-5''''-(2'''''-hydroxy-5'''''-(2''''''-hydroxybenzyl)benzyl)benzyl)-benzyl)-8-(2''-hydroxybenzyl)flavanone	InChI=1S/C50H42O9/c51-40-12-6-4-10-33(40)20-29-14-17-42(53)35(21-29)22-30-15-18-43(54)36(23-30)24-31-16-19-44(55)37(25-31)27-38-48(57)39(26-34-11-5-7-13-41(34)52)50-47(49(38)58)45(56)28-46(59-50)32-8-2-1-3-9-32/h1-19,21,23,25,46,51-55,57-58H,20,22,24,26-28H2/t46-/m0/s1	RSPYQSBMMWSZTA-DXQCBLCSSA-N	C50H42O9	Oc1ccccc1Cc1ccc(O)c(Cc2ccc(O)c(Cc3ccc(O)c(Cc4c(O)c(Cc5ccccc5O)c5O[C@@H](CC(=O)c5c4O)c4ccccc4)c3)c2)c1	786.86310				pmid	21973101;	;formula	C50H42O9
chebi:22933				bromophenylalanine		bromophenylalanines		chebi:22930		formula	
chebi:30849		chebi:13076		L-arabinose		L-Ara	L-arabinose	C5H10O5	150.12990	L-arabino-pentose		chebi:22599		cas	5328-37-0;	;pmid	23545138	17336832	23949136	24078190	24195072;	;formula	C5H10O5
chebi:72886				cardiolipin 68:3(2-)		C77H142O17P2	CL 68:3		chebi:62237		pmid	19656950	18373617	18454555	16449763	18703489;	;formula	C77H142O17P2
chebi:53394				phosphotungstic acid macromolecule		phosphotungstic acid	12-Wolframophosphoric acid	H3O40PW12				cas	1343-93-7	12067-99-1;	;gmelin	19286	9735	2083699;	;formula	H3O40PW12
chebi:7957				pencycuron		Monceren	328.83600	Clc1ccc(CN(C2CCCC2)C(=O)Nc2ccccc2)cc1	1-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea	C19H21ClN2O	[(Chlorophenyl)-methyl]-N-cyclopentyl-N'-phenylurea	InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)	N-((4-Chlorophenyl)methyl)-N-cyclopentyl-N'-phenylurea	OGYFATSSENRIKG-UHFFFAOYSA-N	1-(4-chlorobenzyl)-1-cyclopentyl-3-phenylurea	1-(p-Chlorobenzyl)-1-cyclopentyl-3-phenylurea				wikipedia	Pencycuron;	;pesticides	pencycuron;	;kegg	C11012;	;formula	C19H21ClN2O;	;cas	66063-05-6;	;agr	IND22072683;	;pmid	16187259	16052708	24875866	16083758	20088408	17090495	24901963	11405276	19616894;	;reaxys	2154416
chebi:3945				Cucurbitacin F		CC(C)(O)\\C=C\\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1	C30H46O7	AOHIGMQGPFTKQX-QZPKXHNASA-N	518.683	Cucurbitacin F				cas	5939-57-1;	;kegg	C08798;	;knapsack	C00003687;	;formula	C30H46O7
chebi:87105				4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate		YYYARFHFWYKNLF-UHFFFAOYSA-L	Cc1ccc(N=Nc2c(O)c(cc3cc(ccc23)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1	C18H14N2O7S2	acid red 26(2-)	4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate	434.44400	InChI=1S/C18H16N2O7S2/c1-10-3-6-15(11(2)7-10)19-20-17-14-5-4-13(28(22,23)24)8-12(14)9-16(18(17)21)29(25,26)27/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/p-2		chebi:33554		formula	C18H14N2O7S2
chebi:97221				LSM-8600		InChI=1S/C21H32N4O3/c1-23(2)10-4-9-22-21(28)19-15(13-26)17-12-24-16(5-3-6-18(24)27)20(19)25(17)11-14-7-8-14/h3,5-6,14-15,17,19-20,26H,4,7-13H2,1-2H3,(H,22,28)/t15-,17-,19+,20+/m1/s1	CN(C)CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=O)C=CC=C3[C@@H]1N2CC4CC4)CO	388.505	FYGCWFQCJMSVAD-BEKAIBRUSA-N	C21H32N4O3		chebi:46770		lincs	LSM-8600;	;formula	C21H32N4O3
chebi:98870				3-(4-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S,3S)-3-methoxy-2-methyl-4-[methyl-[[4-(2-pyridinyl)phenyl]methyl]amino]butyl]urea		XSSRKRLNCLGOQF-RXYILKCJSA-N	508.629	C29H37FN4O3	InChI=1S/C29H37FN4O3/c1-21(17-34(22(2)20-35)29(36)32-26-14-12-25(30)13-15-26)28(37-4)19-33(3)18-23-8-10-24(11-9-23)27-7-5-6-16-31-27/h5-16,21-22,28,35H,17-20H2,1-4H3,(H,32,36)/t21-,22-,28+/m0/s1	C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)CC2=CC=C(C=C2)C3=CC=CC=N3)OC				lincs	LSM-10249;	;formula	C29H37FN4O3
chebi:17224		chebi:20452	chebi:1903	chebi:110550	chebi:12030		4-methylumbelliferone		4-MU	4-methylumbelliferone	hymecromonum	C10H8O3	Cc1cc(=O)oc2cc(O)ccc12	InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3	7-hydroxy-4-methyl-2H-chromen-2-one	himecromona	HSHNITRMYYLLCV-UHFFFAOYSA-N	4-Methyl-7-hydroxycoumarin	7-Hydroxy-4-methyl-2-oxo-3-chromene	Hymecromone	Imecromone	176.16872	hymecromone	176.16870	beta-Methylumbelliferone	7-Hydroxy-4-methyl-2H-1-benzopyran-2-one	7-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran	7-Hydroxy-4-methylcoumarin	4-Methylumbelliferone				wikipedia	Hymecromone;	;pdbechem	4MU;	;kegg	C03081	D00170;	;formula	176.16870	C10H8O3;	;beilstein	142217;	;metacyc	CPD-182;	;pmid	20332231	23228386	26548718	17470403	12419303	1650428	23124556	24080584;	;cas	90-33-5;	;hmdb	HMDB59622;	;gmelin	165817;	;lincs	LSM-3025;	;reaxys	142217
chebi:130683				1-[(3S,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C35H45FN4O7S	GEPQSEIVCGMSGO-FYZNHFMZSA-N	684.820	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-35(43)37-28-11-6-5-7-12-28)15-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)48(44,45)30-16-13-27(36)14-17-30/h5-7,11-18,20,24-26,33,41H,8-10,19,21-23H2,1-4H3,(H2,37,38,43)/t24-,25+,26+,33+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F		chebi:24995		lincs	LSM-42232;	;formula	C35H45FN4O7S
chebi:6787				Met-Xaa		Met-Xaa	CSCC[C@H](N)C(=O)N[C@@H]([*])C(O)=O	C7H13N2O3SR				kegg	C01437;	;formula	C7H13N2O3SR
chebi:82700				olodaterol		COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1	6-hydroxy-8-[(1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl]-2H-1,4-benzoxazin-3(4H)-one	olodaterol	386.44150	InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m0/s1	C21H26N2O5	BI 1744	COUYJEVMBVSIHV-SFHVURJKSA-N		chebi:35618	chebi:35681		wikipedia	Olodaterol;	;kegg	D10145;	;formula	C21H26N2O5;	;cas	868049-49-4;	;pmid	24158691	25114521	24247039	24307202	24966672	25187881	20371707	25045258	24269928	21839850	20096576;	;reaxys	12431799
chebi:114938				2-[[[4-(diethylsulfamoyl)phenyl]-oxomethyl]amino]-4-methyl-5-thiazolecarboxylic acid ethyl ester		NQKYAUGUQSTEAV-UHFFFAOYSA-N	InChI=1S/C18H23N3O5S2/c1-5-21(6-2)28(24,25)14-10-8-13(9-11-14)16(22)20-18-19-12(4)15(27-18)17(23)26-7-3/h8-11H,5-7H2,1-4H3,(H,19,20,22)	CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)NC2=NC(=C(S2)C(=O)OCC)C	C18H23N3O5S2	425.525		chebi:35358		lincs	LSM-26401;	;formula	C18H23N3O5S2
chebi:69433				beta-sitosterol 3-O-acetate		stigmast-5-en-3beta-yl acetate	C31H52O2	InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m1/s1	beta-sitosteryl acetate	beta-sitosterol acetate	PBWOIPCULUXTNY-LBKBYZTLSA-N	3beta-acetoxystigmast-5-ene	456.74340	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)C(C)C		chebi:47622		cas	915-05-9;	;hmdb	HMDB30151;	;pmid	23016273	21848266	12774386	18831204	11429262	16276968;	;formula	C31H52O2;	;reaxys	1916957
chebi:34328				3-Amino-1-methyl-5H-pyrido[4,3-b]indole		InChI=1S/C12H11N3/c1-7-12-8-4-2-3-5-9(8)15-10(12)6-11(13)14-7/h2-6,15H,1H3,(H2,13,14)	Cc1nc(N)cc2[nH]c3ccccc3c12	Trp-P-2	C12H11N3	3-Amino-1-methyl-5H-pyrido[4,3-b]indole	LKKMLIBUAXYLOY-UHFFFAOYSA-N	197.236				cas	62450-07-1;	;kegg	C14416;	;formula	C12H11N3
chebi:128773				(6R,7S,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-4-ethylsulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		CGCMBOVQMWYHMO-XJUOHMSHSA-N	C23H30N2O4S	430.562	CCS(=O)(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CCCCC4	InChI=1S/C23H30N2O4S/c1-2-30(28,29)24-14-20-23(21(16-26)25(20)22(27)15-24)19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h10-13,17,20-21,23,26H,2-7,14-16H2,1H3/t20-,21+,23-/m0/s1				lincs	LSM-40325;	;formula	C23H30N2O4S
chebi:99885				(2S,3S,4R)-1-[cyclopentyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		284.354	RUNWFOIXOHBRTB-PMPSAXMXSA-N	C1CCC(C1)C(=O)N2[C@H]([C@H]([C@H]2C#N)C3=CC=CC=C3)CO	C17H20N2O2	InChI=1S/C17H20N2O2/c18-10-14-16(12-6-2-1-3-7-12)15(11-20)19(14)17(21)13-8-4-5-9-13/h1-3,6-7,13-16,20H,4-5,8-9,11H2/t14-,15+,16+/m1/s1				lincs	LSM-11264;	;formula	C17H20N2O2
chebi:94629				2-[(2-acetyloxyphenyl)-oxomethoxy]benzoic acid		CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC=C2C(=O)O	DDSFKIFGAPZBSR-UHFFFAOYSA-N	300.263	InChI=1S/C16H12O6/c1-10(17)21-14-9-5-3-7-12(14)16(20)22-13-8-4-2-6-11(13)15(18)19/h2-9H,1H3,(H,18,19)	C16H12O6				lincs	LSM-5575;	;formula	C16H12O6
chebi:102547				(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-N-(4-pyrimidinylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C27H28FN5O3/c28-18-5-3-17(4-6-18)20-7-8-23-24-21(13-32(23)27(20)36)22(14-34)25(33(24)12-16-1-2-16)26(35)30-11-19-9-10-29-15-31-19/h3-10,15-16,21-22,24-25,34H,1-2,11-14H2,(H,30,35)/t21-,22-,24+,25-/m0/s1	C27H28FN5O3	C1CC1CN2[C@@H]3[C@@H](CN4C3=CC=C(C4=O)C5=CC=C(C=C5)F)[C@@H]([C@H]2C(=O)NCC6=NC=NC=C6)CO	489.542	URDKMROJZUNSLX-HFOXQMJASA-N				lincs	LSM-13894;	;formula	C27H28FN5O3
chebi:66836				oriciacridone F		C36H32N2O8	(+)-bis-5-hydroxy-(10H)-hydronoracromycine	InChI=1S/C36H32N2O8/c1-35(2)12-11-17-29-26(32(43)16-8-6-9-19(39)27(16)37-29)33(44)24(34(17)46-35)18-14-36(3,4)45-22-13-21(41)25-30(23(18)22)38-28-15(31(25)42)7-5-10-20(28)40/h5-10,13,18,39-41,44H,11-12,14H2,1-4H3,(H,37,43)(H,38,42)	CC1(C)CCc2c(O1)c(C1CC(C)(C)Oc3cc(O)c4c([nH]c5c(O)cccc5c4=O)c13)c(O)c1c2[nH]c2c(O)cccc2c1=O	620.64790	6,6',11,11'-tetrahydroxy-3,3,3',3'-tetramethyl-1,1',2,2',3,3',12,12'-octahydro-7H,7'H-1,5'-bipyrano[2,3-c]acridine-7,7'-dione	5-(6,11-dihydroxy-3,3-dimethyl-7-oxo-2,12-dihydro-1H-pyrano[2,3-c]acridin-1-yl)-6,11-dihydroxy-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one	YPOUKZJOAMKOEN-UHFFFAOYSA-N		chebi:61878	chebi:37407		pmid	16508179;	;formula	C36H32N2O8;	;reaxys	10412578
chebi:73608				Lys-Tyr		K-Y	309.36080	InChI=1S/C15H23N3O4/c16-8-2-1-3-12(17)14(20)18-13(15(21)22)9-10-4-6-11(19)7-5-10/h4-7,12-13,19H,1-3,8-9,16-17H2,(H,18,20)(H,21,22)/t12-,13-/m0/s1	KY	L-Lys-L-Tyr	L-lysyl-L-tyrosine	MYTOTTSMVMWVJN-STQMWFEESA-N	NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	C15H23N3O4	Lysyltyrosine		chebi:46761		hmdb	HMDB28963;	;reaxys	3160476;	;formula	C15H23N3O4
chebi:110646				1-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CC=CC=C3)C)OC)C	C28H40N4O4	KXFHRBKAIONQAO-UZINWLIJSA-N	InChI=1S/C28H40N4O4/c1-6-14-29-28(34)30-23-12-13-24-25(15-23)36-19-21(3)32(17-22-10-8-7-9-11-22)16-20(2)26(35-5)18-31(4)27(24)33/h7-13,15,20-21,26H,6,14,16-19H2,1-5H3,(H2,29,30,34)/t20-,21+,26-/m0/s1	496.643		chebi:24995		lincs	LSM-22091;	;formula	C28H40N4O4
chebi:59715				sodium squarate		InChI=1S/C4H2O4.2Na/c5-1-2(6)4(8)3(1)7;;/h5-6H;;/q;2*+1/p-2	disodium 3,4-dioxocyclobut-1-ene-1,2-diolate	disodium squarate	UNUVOQUVNRHMOA-UHFFFAOYSA-L	158.01990	[Na+].[Na+].[O-]c1c([O-])c(=O)c1=O	C4Na2O4				beilstein	6541909;	;formula	C4Na2O4
chebi:28604		chebi:6016	chebi:24895		isofucosterol		412.692	OSELKOCHBMDKEJ-WGMIZEQOSA-N	Isofucosterol	(3.beta.,24Z)-Stigmasta-5,24(28)-dien-3-ol	(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1	(Z)-24-Ethylidenecholesterol	(Z)-Stigmasta-5,24(28)-dien-3b-ol	(24Z)-Ethylidenecholesterol	Fucosterol	C\\C=C(\\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	29-Isofucosterol	(3b,24Z)-Stigmasta-5,24(28)-dien-3-ol	(24Z)-Stigmasta-5,24(28)-dien-3-ol	C29H48O	isofucosterol	delta5-Avenasterol		chebi:35348		kegg	C08821;	;hmdb	HMDB02374;	;formula	C29H48O;	;cas	481-14-1;	;pmid	7595097	16481154	17123816;	;knapsack	C00003656;	;metacyc	CPD-4126
chebi:128444				N'-(2-aminophenyl)-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO	InChI=1S/C43H53N5O5/c1-30-26-48(31(2)29-49)43(52)25-35-24-36(45-41(50)16-8-5-9-17-42(51)46-38-15-11-10-14-37(38)44)22-23-39(35)53-40(30)28-47(3)27-32-18-20-34(21-19-32)33-12-6-4-7-13-33/h4,6-7,10-15,18-24,30-31,40,49H,5,8-9,16-17,25-29,44H2,1-3H3,(H,45,50)(H,46,51)/t30-,31+,40-/m0/s1	C43H53N5O5	719.913	VYCOOHAMPRTWAW-YHPNNPEYSA-N				lincs	LSM-39999;	;formula	C43H53N5O5
chebi:79575				2,2-dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate		HZTLJZSOMGPVTM-UHFFFAOYSA-N	C22H24O4	352.42360	InChI=1S/C22H24O4/c1-6-18-19-12-11-17(25-14(2)23)13-20(19)26-22(3,4)21(18)15-7-9-16(24-5)10-8-15/h7-13H,6H2,1-5H3	CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2cc(OC(C)=O)ccc12	7-acetoxy-4-ethyl-3-(4-methoxy-phenyl)-2,2-dimethyl-2H-chromene	4-ethyl-3-(4-methoxyphenyl)-2,2-dimethyl-2H-1-benzopyran-7-yl acetate		chebi:47622	chebi:25235		kegg	C15055;	;reaxys	1266611;	;formula	C22H24O4
chebi:101480				(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		552.609	InChI=1S/C23H35F3N4O6S/c1-14(2)27-22(32)30-10-15(3)20(35-6)11-29(5)21(31)18-9-17(7-8-19(18)36-12-16(30)4)28-37(33,34)13-23(24,25)26/h7-9,14-16,20,28H,10-13H2,1-6H3,(H,27,32)/t15-,16-,20+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	C23H35F3N4O6S	XOJAHRJNCMVABE-QINHECLXSA-N		chebi:24995		lincs	LSM-12843;	;formula	C23H35F3N4O6S
chebi:34057				1,3-Di-(octadec-9Z-enoyl)-1-cyano-2-methylene-propane-1,3-diol		InChI=1S/C41H71NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(43)45-37-38(3)39(36-42)46-41(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,39H,3-17,22-35,37H2,1-2H3/b20-18-,21-19-	C41H71NO4	1,3-Di-(octadec-9Z-enoyl)-1-cyano-2-methylene-propane-1,3-diol	CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(=C)C(OC(=O)CCCCCCC\\C=C/CCCCCCCC)C#N	642.008	XGMYKLVNSJNGSZ-AUYXYSRISA-N		chebi:18379	chebi:35748		kegg	C13845;	;formula	C41H71NO4
chebi:87398				aluminon		AIPNSHNRCQOTRI-UHFFFAOYSA-N	InChI=1S/C22H14O9.3H3N/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31;;;/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31);3*1H3	Aurintricarboxylic acid triammonium salt	Ammonium aurintricarboxylate	473.43270	[NH4+].[NH4+].[NH4+].Oc1ccc(cc1C([O-])=O)C(=C1C=CC(=O)C(=C1)C([O-])=O)c1ccc(O)c(c1)C([O-])=O	Triammonium 5,5'-(3-carboxylato-4-oxocyclohexa-2,5-dienylidenemethylene)disalicylate	Triammonium aurintricarboxylate	mordant violet 39	trisammonium 3,3'-[(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoate)	C22H23N3O9	C.I. Mordant Violet 39, triammonium salt	Aurintricarboxylic acid ammonium salt	C.I. 43810				wikipedia	Aluminon;	;cas	569-58-4;	;pmid	1823380	2431519	2426938	8840315	18968058	9567366	2463269	3891845;	;formula	C22H23N3O9;	;reaxys	3900820	14745418
chebi:9629				tomatidine		InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1	415.65174	(22S,25S)-5alpha-spirosolan-3beta-ol	XYNPYHXGMWJBLV-VXPJTDKGSA-N	C27H45NO2	(3beta,5alpha,22beta,25S)-spirosolan-3-ol	Tomatidin	[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(CC[C@H](C)CN5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2	Tomatidine	5alpha-tomatidan-3beta-ol		chebi:36836		beilstein	91747;	;kegg	C10826;	;formula	C27H45NO2;	;cas	77-59-8;	;patent	US2770618;	;pmid	18544347	6056488	21357296	5704163;	;knapsack	C00002267;	;reaxys	91747
chebi:90732				20-hydroxy-6-trans-leukotriene B4(1-)		(5S,12R,20)-trihydroxy-(6E,8E,10E,14Z)-icosatetraenoate	InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9+/t18-,19-/m1/s1	(5S,12R,20)-trihydroxy-(6E,8E,10E,14Z)-eicosatetraenoate	C([C@H](/C=C/C=C/C=C/[C@H](CCCC([O-])=O)O)O)/C=C\\CCCCCO	PTJFJXLGRSTECQ-BILTVKSSSA-M	(5S,6E,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoate	(5S,6E,8E,10E,12R,14Z)-5,12,20-trihydroxyicosatetraenoate	351.458	C20H31O5	20-hydroxy-6-trans-LTB4(1-)	20-hydroxy-6-trans-leukotriene B4		chebi:76307	chebi:62942		pmid	9675028;	;formula	C20H31O5
chebi:128472				N-[(2R,3S)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO	OTRZZVMKCVISTM-UAVUOLJFSA-N	C27H33FN4O5	InChI=1S/C27H33FN4O5/c1-16-13-32(17(2)15-33)26(35)22-12-21(29-25(34)18-4-5-18)10-11-23(22)37-24(16)14-31(3)27(36)30-20-8-6-19(28)7-9-20/h6-12,16-18,24,33H,4-5,13-15H2,1-3H3,(H,29,34)(H,30,36)/t16-,17-,24-/m0/s1	512.574				lincs	LSM-40026;	;formula	C27H33FN4O5
chebi:93532				4-phenoxy-3-(1-pyrrolidinyl)-5-sulfamoylbenzoic acid		C17H18N2O5S	UJEWTUDSLQGTOA-UHFFFAOYSA-N	362.402	InChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)	C1CCN(C1)C2=C(C(=CC(=C2)C(=O)O)S(=O)(=O)N)OC3=CC=CC=C3		chebi:35618		lincs	LSM-3959;	;formula	C17H18N2O5S
chebi:100636				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C	430.498	JSRBXIHVEPNVJQ-MNVSYLFESA-N	C22H30N4O5	InChI=1S/C22H30N4O5/c1-13-10-23-14(2)12-30-19-7-6-16(24-21(27)18-8-15(3)31-25-18)9-17(19)22(28)26(4)11-20(13)29-5/h6-9,13-14,20,23H,10-12H2,1-5H3,(H,24,27)/t13-,14+,20-/m0/s1		chebi:24995		lincs	LSM-12010;	;formula	C22H30N4O5
chebi:120785				4-morpholinyl-[5-thiophen-2-yl-7-(trifluoromethyl)-3-pyrazolo[1,5-a]pyrimidinyl]methanone		C1COCCN1C(=O)C2=C3N=C(C=C(N3N=C2)C(F)(F)F)C4=CC=CS4	InChI=1S/C16H13F3N4O2S/c17-16(18,19)13-8-11(12-2-1-7-26-12)21-14-10(9-20-23(13)14)15(24)22-3-5-25-6-4-22/h1-2,7-9H,3-6H2	382.362	PWJHGUSMJFXEKT-UHFFFAOYSA-N	C16H13F3N4O2S				lincs	LSM-32227;	;formula	C16H13F3N4O2S
chebi:113504				3-(1,3-benzodioxol-5-yl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		PARFVHOUOBIHJG-JKSBSHDWSA-N	C24H34N6O6	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO	502.564	InChI=1S/C24H34N6O6/c1-16-11-29(17(2)13-31)23(32)5-4-8-30-19(10-25-27-30)14-34-22(16)12-28(3)24(33)26-18-6-7-20-21(9-18)36-15-35-20/h6-7,9-10,16-17,22,31H,4-5,8,11-15H2,1-3H3,(H,26,33)/t16-,17+,22-/m0/s1		chebi:24995		lincs	LSM-24911;	;formula	C24H34N6O6
chebi:102809				N-[(2R,4aS,12aR)-5-methyl-2-[2-(4-morpholinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide		CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N5CCOCC5	RISZPRWRWDPXQV-OUOWLKGYSA-N	InChI=1S/C27H29F2N3O6/c1-31-22-6-4-18(14-25(33)32-8-10-36-11-9-32)38-24(22)15-37-23-7-3-17(13-19(23)27(31)35)30-26(34)16-2-5-20(28)21(29)12-16/h2-3,5,7,12-13,18,22,24H,4,6,8-11,14-15H2,1H3,(H,30,34)/t18-,22+,24+/m1/s1	C27H29F2N3O6	529.533				lincs	LSM-14155;	;formula	C27H29F2N3O6
chebi:58781				(4R)-2-acetyl-4-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-4-methyl-3-oxocyclohexa-1,5-dien-1-olate		(6R)-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methylcyclohexa-2,4-dien-1-one	AMFXPHNKTUIKLV-GOSISDBHSA-M	C18H17O7	InChI=1S/C18H18O7/c1-7-14(22)12(9(3)20)16(24)13(15(7)23)18(4)6-5-10(21)11(8(2)19)17(18)25/h5-6,21-24H,1-4H3/p-1/t18-/m1/s1	345.32340	CC(=O)c1c(O)c(C)c(O)c(c1O)[C@@]1(C)C=CC([O-])=C(C(C)=O)C1=O	(4R)-2-acetyl-4-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-4-methyl-3-oxocyclohexa-1,5-dien-1-olate				formula	C18H17O7
chebi:93652				6-hydroxy-5-methoxy-7-(4-methoxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g][1]benzopyran-8-one		CC1(CCC2=C(O1)C=C3C(=C2OC)C(=C(C(=O)O3)C4=CC=C(C=C4)OC)O)C	382.407	C22H22O6	WJMJXJYEGROEHH-UHFFFAOYSA-N	InChI=1S/C22H22O6/c1-22(2)10-9-14-15(28-22)11-16-18(20(14)26-4)19(23)17(21(24)27-16)12-5-7-13(25-3)8-6-12/h5-8,11,23H,9-10H2,1-4H3				lincs	LSM-4122;	;formula	C22H22O6
chebi:110743				1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=C3)C)OC)C	C28H40N4O4	KXFHRBKAIONQAO-YZIHRLCOSA-N	496.643	InChI=1S/C28H40N4O4/c1-6-14-29-28(34)30-23-12-13-24-25(15-23)36-19-21(3)32(17-22-10-8-7-9-11-22)16-20(2)26(35-5)18-31(4)27(24)33/h7-13,15,20-21,26H,6,14,16-19H2,1-5H3,(H2,29,30,34)/t20-,21+,26-/m1/s1		chebi:24995		lincs	LSM-22187;	;formula	C28H40N4O4
chebi:106639				N-[(5S,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C19H31N3O5S	413.533	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C19H31N3O5S/c1-13-10-21(3)14(2)12-27-17-9-15(20-28(6,24)25)7-8-16(17)19(23)22(4)11-18(13)26-5/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14-,18-/m1/s1	FTRBQWVEVPNQIS-HBUWYVDXSA-N		chebi:24995		lincs	LSM-17997;	;formula	C19H31N3O5S
chebi:73405				Arg-Trp-Ser-Tyr		InChI=1S/C29H38N8O7/c30-20(5-3-11-33-29(31)32)25(40)35-22(13-17-14-34-21-6-2-1-4-19(17)21)26(41)37-24(15-38)27(42)36-23(28(43)44)12-16-7-9-18(39)10-8-16/h1-2,4,6-10,14,20,22-24,34,38-39H,3,5,11-13,15,30H2,(H,35,40)(H,36,42)(H,37,41)(H,43,44)(H4,31,32,33)/t20-,22-,23-,24-/m0/s1	L-arginyl-L-tryptophyl-L-seryl-L-tyrosine	R-W-S-Y	YIPPLTJOZWIWIK-BIHRQFPBSA-N	C29H38N8O7	L-Arg-L-Trp-L-Ser-L-Tyr	RWSY	N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	610.66140		chebi:48030		formula	C29H38N8O7
chebi:114693				1-(2-methoxyphenyl)-4-[(4-methylphenyl)-(1-propan-2-yl-5-tetrazolyl)methyl]piperazine		C23H30N6O	CC1=CC=C(C=C1)C(C2=NN=NN2C(C)C)N3CCN(CC3)C4=CC=CC=C4OC	InChI=1S/C23H30N6O/c1-17(2)29-23(24-25-26-29)22(19-11-9-18(3)10-12-19)28-15-13-27(14-16-28)20-7-5-6-8-21(20)30-4/h5-12,17,22H,13-16H2,1-4H3	HTDBSXZYBAPPEH-UHFFFAOYSA-N	406.525				lincs	LSM-26155;	;formula	C23H30N6O
chebi:105308				N-(2-methoxyphenyl)-N-[2-oxo-2-[(2-oxo-1-naphthalenylidene)methylhydrazo]ethyl]methanesulfonamide		427.475	COC1=CC=CC=C1N(CC(=O)NNC=C2C(=O)C=CC3=CC=CC=C32)S(=O)(=O)C	USNXZOQCHCRFHG-UHFFFAOYSA-N	C21H21N3O5S	InChI=1S/C21H21N3O5S/c1-29-20-10-6-5-9-18(20)24(30(2,27)28)14-21(26)23-22-13-17-16-8-4-3-7-15(16)11-12-19(17)25/h3-13,22H,14H2,1-2H3,(H,23,26)				lincs	LSM-16671;	;formula	C21H21N3O5S
chebi:110152				1-[[(4R,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		C24H37N3O5S	CCCNC(=O)N(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CCCC3)[C@H](C)CO)C	479.635	InChI=1S/C24H37N3O5S/c1-5-12-25-24(29)26(4)15-22-17(2)14-27(18(3)16-28)33(30,31)23-11-10-20(13-21(23)32-22)19-8-6-7-9-19/h8,10-11,13,17-18,22,28H,5-7,9,12,14-16H2,1-4H3,(H,25,29)/t17-,18-,22-/m1/s1	UDSHYHUEGCAODY-JBYIUTFZSA-N		chebi:35618		lincs	LSM-21579;	;formula	C24H37N3O5S
chebi:110125				N-[[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		506.657	C26H38N2O6S	IWCIQXTVMOHXRP-DCLXLUIPSA-N	InChI=1S/C26H38N2O6S/c1-19-15-28(20(2)17-29)35(31,32)25-13-12-22(11-7-10-21-8-5-6-9-21)14-23(25)34-24(19)16-27(3)26(30)18-33-4/h12-14,19-21,24,29H,5-6,8-10,15-18H2,1-4H3/t19-,20+,24+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO		chebi:35618		lincs	LSM-21552;	;formula	C26H38N2O6S
chebi:98120				4-chloro-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridin-3-ylacetyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4	InChI=1S/C30H35ClN4O6S/c1-20-17-35(29(36)14-22-6-5-13-32-16-22)21(2)19-41-27-15-24(33-42(38,39)25-10-7-23(31)8-11-25)9-12-26(27)30(37)34(3)18-28(20)40-4/h5-13,15-16,20-21,28,33H,14,17-19H2,1-4H3/t20-,21-,28-/m1/s1	C30H35ClN4O6S	615.142	IFOGHGBLBLDYKO-UMQWNRPGSA-N		chebi:24995		lincs	LSM-9499;	;formula	C30H35ClN4O6S
chebi:85061				N,N-dimethylformamide dimethyl acetal		DMF Dimethyl acetal	Dimethylformamide-dimethylacetal	InChI=1S/C5H13NO2/c1-6(2)5(7-3)8-4/h5H,1-4H3	dimethylformamide dimethyl acetal	C5H13NO2	1,1-dimethoxy-N,N-dimethylmethanamine	119.16220	N-(Dimethoxymethyl)dimethylamin	ZSXGLVDWWRXATF-UHFFFAOYSA-N	DMFDMA	Dimethoxy(dimethylamino)methane	1,1-Dimethoxytrimethylamine	COC(OC)N(C)C				cas	4637-24-5;	;reaxys	506020;	;formula	C5H13NO2
chebi:121165				N-(2-ethoxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide		335.404	C14H13N3O3S2	CCOC1=CC=CC=C1NS(=O)(=O)C2=CC=CC3=NSN=C32	KTEMBUIRDOQSMA-UHFFFAOYSA-N	InChI=1S/C14H13N3O3S2/c1-2-20-12-8-4-3-6-10(12)17-22(18,19)13-9-5-7-11-14(13)16-21-15-11/h3-9,17H,2H2,1H3		chebi:35358		lincs	LSM-32608;	;formula	C14H13N3O3S2
chebi:101757				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		InChI=1S/C30H30F3N3O6/c1-40-24-5-3-2-4-17(24)15-34-27(38)14-21-13-23-22-12-20(10-11-25(22)42-28(23)26(16-37)41-21)36-29(39)35-19-8-6-18(7-9-19)30(31,32)33/h2-12,21,23,26,28,37H,13-16H2,1H3,(H,34,38)(H2,35,36,39)/t21-,23-,26+,28+/m1/s1	SYQUHMCSVCULSJ-YZJMKMORSA-N	585.572	COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F	C30H30F3N3O6				lincs	LSM-13119;	;formula	C30H30F3N3O6
chebi:122295				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		C1C[C@@H]([C@H](O[C@@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	C23H28N2O7S	476.545	InChI=1S/C23H28N2O7S/c26-13-22-19(25-23(27)17-6-9-20-21(12-17)31-15-30-20)8-7-18(32-22)10-11-24-33(28,29)14-16-4-2-1-3-5-16/h1-6,9,12,18-19,22,24,26H,7-8,10-11,13-15H2,(H,25,27)/t18-,19-,22+/m0/s1	PWRMKQUARCEQEU-CNNODRBYSA-N				lincs	LSM-33738;	;formula	C23H28N2O7S
chebi:124112				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		InChI=1S/C32H37N7O4/c1-22-16-39(23(2)20-40)32(42)28-15-27(34-31(41)19-38-21-33-35-36-38)13-14-29(28)43-30(22)18-37(3)17-24-9-11-26(12-10-24)25-7-5-4-6-8-25/h4-15,21-23,30,40H,16-20H2,1-3H3,(H,34,41)/t22-,23+,30-/m1/s1	C32H37N7O4	583.682	CRZXXDMUCPCWOP-DUELTEGESA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO				lincs	LSM-35554;	;formula	C32H37N7O4
chebi:105600				4-[3-(2,4-dichlorophenyl)-5-isoxazolyl]-2-pyrimidinamine		C13H8Cl2N4O	InChI=1S/C13H8Cl2N4O/c14-7-1-2-8(9(15)5-7)11-6-12(20-19-11)10-3-4-17-13(16)18-10/h1-6H,(H2,16,17,18)	307.135	HVPDAHDCOOJUMW-UHFFFAOYSA-N	C1=CC(=C(C=C1Cl)Cl)C2=NOC(=C2)C3=NC(=NC=C3)N		chebi:23697		lincs	LSM-16963;	;formula	C13H8Cl2N4O
chebi:82609				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		(Gal)2 (GalNAc)1 (Glc)1 (Neu5Ac)4 (Cer)1	ganglioside GQ1b alpha	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	GQ1balpha	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	C89H147N6O55R		chebi:36543		kegg	G00129;	;formula	C89H147N6O55R
chebi:79300				glas#3		1-O-{(2E,8R)-8-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]non-2-enoyl}-beta-D-glucopyranose	C[C@H](CCCC\\C=C\\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	464.50390	USHOVWZTBFBUPQ-AHQKKNCYSA-N	C21H36O11	beta-D-glucos-1''-yl-8R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-nonenoate	InChI=1S/C21H36O11/c1-11(29-20-14(24)9-13(23)12(2)30-20)7-5-3-4-6-8-16(25)32-21-19(28)18(27)17(26)15(10-22)31-21/h6,8,11-15,17-24,26-28H,3-5,7,9-10H2,1-2H3/b8-6+/t11-,12+,13-,14-,15-,17-,18+,19-,20-,21+/m1/s1		chebi:79198	chebi:51737		smid	glas%233;	;cas	1355683-53-2;	;pmid	22239548;	;formula	C21H36O11;	;reaxys	22233503
chebi:80194				(3R,2'S)-Myxol 2'-alpha-L-fucoside		C[C@@H]1O[C@@H](O[C@@H](\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O	MUCOHWBULSBLLZ-HWEUHJRUSA-N	InChI=1S/C46H66O7/c1-31(17-12-13-18-32(2)20-15-23-34(4)25-27-39-36(6)29-38(47)30-45(39,8)9)19-14-21-33(3)22-16-24-35(5)26-28-40(46(10,11)51)53-44-43(50)42(49)41(48)37(7)52-44/h12-28,37-38,40-44,47-51H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+/t37-,38+,40-,41+,42+,43-,44-/m0/s1	731.01200	C46H66O7				kegg	C15941;	;formula	C46H66O7
chebi:127847				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C)O	362.464	NMDXYNYYBFJXDF-YCVVXREPSA-N	C20H30N2O4	InChI=1S/C20H30N2O4/c1-14(15-6-4-3-5-7-15)21-20(24)10-17-8-9-18-19(26-17)13-25-12-16(23)11-22(18)2/h3-7,14,16-19,23H,8-13H2,1-2H3,(H,21,24)/t14-,16+,17-,18-,19+/m0/s1				lincs	LSM-39403;	;formula	C20H30N2O4
chebi:87163				dihydroisopentenyldehydrorhodopin		C45H64O	620.98910	InChI=1S/C45H64O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-32,44,46H,33-35H2,1-12H3/b14-13+,23-15+,24-16+,25-17+,29-18+,30-19+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+/t44-/m0/s1	dihydroisopentenyldehydrorhodopin	CC(C)=CC[C@@H](CC\\C(C)=C\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(C)C)C(C)(C)O	(3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-en-1-yl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-ol	ACEDTINZRFJARY-FFMHUYTASA-N		chebi:26878		pmid	25712483;	;formula	C45H64O;	;metacyc	CPD-18005
chebi:131291				N-tert-butyl-4-(2-fluorophenoxy)-1-butanamine		ZUWLHLMEZNEWFZ-UHFFFAOYSA-N	239.330	InChI=1S/C14H22FNO/c1-14(2,3)16-10-6-7-11-17-13-9-5-4-8-12(13)15/h4-5,8-9,16H,6-7,10-11H2,1-3H3	CC(C)(C)NCCCCOC1=CC=CC=C1F	C14H22FNO		chebi:35618		lincs	LSM-28411;	;formula	C14H22FNO
chebi:70476				bergomottin		InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+	C21H22O4	Bergamotine	5-Geranoxypsoralen	DBMJZOMNXBSRED-OQLLNIDSSA-N	bergamottin	338.39700	Bergaptin	CC(C)=CCC\\C(C)=C\\COc1c2ccoc2cc2oc(=O)ccc12	4-{[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one				cas	7380-40-7;	;pmid	20964319;	;formula	C21H22O4
chebi:123812				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C23H39N3O6S	InChI=1S/C23H39N3O6S/c1-16-14-26(17(2)15-27)23(28)20-12-19(25-33(5,29)30)9-10-21(20)32-18(3)8-6-7-11-31-22(16)13-24-4/h9-10,12,16-18,22,24-25,27H,6-8,11,13-15H2,1-5H3/t16-,17+,18+,22+/m1/s1	485.639	GOTBAIXNEHVFNA-MSQSPTIYSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-35254;	;formula	C23H39N3O6S
chebi:126613				(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C28H36N4O4	InChI=1S/C28H36N4O4/c1-20-16-32(21(2)19-33)28(34)25-14-24(5-4-22-6-10-29-11-7-22)15-30-27(25)36-26(20)18-31(3)17-23-8-12-35-13-9-23/h6-7,10-11,14-15,20-21,23,26,33H,8-9,12-13,16-19H2,1-3H3/t20-,21-,26+/m0/s1	492.611	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	IZHXFWGDPYEIJI-ISJBWFOZSA-N		chebi:35618		lincs	LSM-38176;	;formula	C28H36N4O4
chebi:46660				hydroxypyruvaldehyde		[H]C(=O)C(=O)CO	JLPAWRLRMTZCSF-UHFFFAOYSA-N	InChI=1S/C3H4O3/c4-1-3(6)2-5/h1,5H,2H2	C3H4O3	2,3-dihydroxyacrolein	3-hydroxy-2-oxopropanal	88.06206		chebi:27659		cas	997-10-4;	;beilstein	1901779;	;formula	C3H4O3
chebi:131294				3-cyclohexyl-1-[[(4S,5R)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		571.705	C30H38FN3O5S	YAJYINBQFXCAPI-TYPXCFOJSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC(=CC=C3)F)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	InChI=1S/C30H38FN3O5S/c1-21-18-34(22(2)20-35)40(37,38)29-15-14-24(13-12-23-8-7-9-25(31)16-23)17-27(29)39-28(21)19-33(3)30(36)32-26-10-5-4-6-11-26/h7-9,14-17,21-22,26,28,35H,4-6,10-11,18-20H2,1-3H3,(H,32,36)/t21-,22+,28-/m0/s1				lincs	LSM-30934;	;formula	C30H38FN3O5S
chebi:86794				lignin cw compound-263		C38H42O14	CC(=O)OCC(C(C=1C=CC(=C(C1)OC)OC(C)=O)OC(C)=O)OC=2C=CC(=CC2OC)C3C4COC(C=5C=CC(=C(C5)OC)OC(C)=O)C4CO3	LZKIKNAWKMETAB-UHFFFAOYSA-N	InChI=1S/C38H42O14/c1-20(39)46-19-35(38(51-23(4)42)26-10-12-30(50-22(3)41)33(16-26)44-6)52-31-13-9-25(15-34(31)45-7)37-28-18-47-36(27(28)17-48-37)24-8-11-29(49-21(2)40)32(14-24)43-5/h8-16,27-28,35-38H,17-19H2,1-7H3	722.257456024				formula	C38H42O14
chebi:106257				(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C29H34FN3O4	InChI=1S/C29H34FN3O4/c1-19-15-33(20(2)18-34)29(35)25-13-22(24-7-5-6-8-26(24)36-4)14-31-28(25)37-27(19)17-32(3)16-21-9-11-23(30)12-10-21/h5-14,19-20,27,34H,15-18H2,1-4H3/t19-,20+,27-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)CC4=CC=C(C=C4)F)[C@H](C)CO	OEWYWQPTOLBINC-VKIDHGPPSA-N	507.597				lincs	LSM-17618;	;formula	C29H34FN3O4
chebi:68991		chebi:3370		capnoidine		367.35210	Capnoidine	[H][C@]1(OC(=O)c2c3OCOc3ccc12)[C@]1([H])N(C)CCc2cc3OCOc3cc12	C20H17NO6	Furo(3,4-e)-1,3-benzodioxol-8(6H)-one, 6-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-,(R,R)-	InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18-/m1/s1	IYGYMKDQCDOMRE-QZTJIDSGSA-N	(-)-Adlumidine				cas	485-50-7;	;kegg	C09372;	;knapsack	C00001830;	;formula	C20H17NO6;	;pmid	22029392
chebi:117665				1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C	AQPDNHSQVUKPGE-FGCFSOHPSA-N	573.725	InChI=1S/C30H47N5O6/c1-19-16-35(20(2)18-36)29(37)25-15-24(33(6)7)12-13-26(25)40-21(3)11-9-10-14-39-27(19)17-34(8)30(38)31-28-22(4)32-41-23(28)5/h12-13,15,19-21,27,36H,9-11,14,16-18H2,1-8H3,(H,31,38)/t19-,20+,21-,27-/m1/s1	C30H47N5O6		chebi:24995		lincs	LSM-29114;	;formula	C30H47N5O6
chebi:102211				N-[(4S,7R,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		InChI=1S/C25H34N4O7/c1-15-11-29(23(30)14-33-5)16(2)13-35-21-8-7-18(26-24(31)20-9-17(3)36-27-20)10-19(21)25(32)28(4)12-22(15)34-6/h7-10,15-16,22H,11-14H2,1-6H3,(H,26,31)/t15-,16+,22-/m1/s1	502.561	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	QUVWWXZLNVGVGD-ZMPRRUGASA-N	C25H34N4O7		chebi:24995		lincs	LSM-13569;	;formula	C25H34N4O7
chebi:132174				beta-D-glucosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(2-)		1290.582	UUCCUHBMBRNBLG-RDRPKIEGSA-L	2-acetamido-2-deoxy-4-O-beta-D-glucopyranosyl-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose	beta-D-glucosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate(2-)	InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1	C69H113NO17P2	O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)CO)([O-])=O)([O-])=O)C/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)/C)/C)/C)/C)/C)/C	beta-D-glucosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate	Glc-GlcNAc-PP-undecaprenol(2-)		chebi:59985		formula	C69H113NO17P2
chebi:94926				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)OC)[C@H](C)CO	C34H38N4O7S	646.756	FXIXTIXYCSOXIT-INEJIFKHSA-N	InChI=1S/C34H38N4O7S/c1-22-19-38(23(2)21-39)33(40)28-12-8-14-30(36-34(41)35-29-13-7-10-24-9-5-6-11-27(24)29)32(28)45-31(22)20-37(3)46(42,43)26-17-15-25(44-4)16-18-26/h5-18,22-23,31,39H,19-21H2,1-4H3,(H2,35,36,41)/t22-,23+,31+/m0/s1				lincs	LSM-6145;	;formula	C34H38N4O7S
chebi:15401		chebi:23748	chebi:10761	chebi:4567	chebi:14152		(+)-dihydrokaempferol		(+)-Dihydrokaempferol	Aromadendrin	(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	(+)-Aromadendrin	InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1	(2R,3R)-dihydrokaempferol	Dihydrokaempferol	288.25218	O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1	(+)-aromadendrin	PADQINQHPQKXNL-LSDHHAIUSA-N	C15H12O6		chebi:38742	chebi:48039		cas	480-20-6;	;kegg	C00974;	;knapsack	C00007234;	;formula	C15H12O6
chebi:92832				4-fluorobenzoic acid 4-[[5-(5-quinolinyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		C22H14FN3O3S	419.430	SYXWMKBMNLJPDN-UHFFFAOYSA-N	InChI=1S/C22H14FN3O3S/c23-16-10-8-15(9-11-16)21(27)28-13-1-2-14-30-22-26-25-20(29-22)18-5-3-7-19-17(18)6-4-12-24-19/h3-12H,13-14H2	C1=CC(=C2C=CC=NC2=C1)C3=NN=C(O3)SCC#CCOC(=O)C4=CC=C(C=C4)F				lincs	LSM-3056;	;formula	C22H14FN3O3S
chebi:127481				[(1S,2aR,8bR)-1-(hydroxymethyl)-2-(4-oxazolylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-fluorophenyl)methanone		LADYXEYYHNMFGT-PWRODBHTSA-N	C1[C@H]2[C@H]([C@H](N2CC3=COC=N3)CO)C4=CC=CC=C4N1C(=O)C5=CC(=CC=C5)F	C22H20FN3O3	393.412	InChI=1S/C22H20FN3O3/c23-15-5-3-4-14(8-15)22(28)26-10-19-21(17-6-1-2-7-18(17)26)20(11-27)25(19)9-16-12-29-13-24-16/h1-8,12-13,19-21,27H,9-11H2/t19-,20+,21+/m0/s1				lincs	LSM-39039;	;formula	C22H20FN3O3
chebi:118360				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-pyridinecarboxamide		WWBREHKQUAGTED-SMIHKQSGSA-N	443.495	C26H25N3O4	InChI=1S/C26H25N3O4/c30-17-24-23(29-26(32)20-12-14-27-15-13-20)11-10-22(33-24)16-25(31)28-21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-15,22-24,30H,16-17H2,(H,28,31)(H,29,32)/t22-,23-,24+/m1/s1	C1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)C[C@H]3C=C[C@H]([C@@H](O3)CO)NC(=O)C4=CC=NC=C4				lincs	LSM-29809;	;formula	C26H25N3O4
chebi:51223				2-methylalanyl-D-tryptophan		C15H19N3O3	InChI=1S/C15H19N3O3/c1-15(2,16)14(21)18-12(13(19)20)7-9-8-17-11-6-4-3-5-10(9)11/h3-6,8,12,17H,7,16H2,1-2H3,(H,18,21)(H,19,20)/t12-/m1/s1	AJTVLLMGTHJMEF-GFCCVEGCSA-N	alpha-aminoisobutyryl-D-tryptophan	2-methylalanyl-D-tryptophan	CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O	289.32970	(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid		chebi:46761		formula	C15H19N3O3
chebi:133322				10,11-dihydro-20-dihydroxy-leukotriene B4(1-)		369.473	C20H33O6	C([C@H](CC/C=C/C=C\\[C@H](CCCC([O-])=O)O)O)/C=C\\CCCCC(O)O	(5R,12R,20,20)-tetrahydroxy-(6Z,8E,14Z)-icosatrienoate(1-)	BZDHSIPNZCHPKA-SXRGNVKZSA-M	InChI=1S/C20H34O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-6,8,13,17-19,21-24H,1,3,7,9-12,14-16H2,(H,25,26)/p-1/b5-4+,6-2-,13-8-/t17-,18-/m1/s1	10,11-dihydro-20-dihydroxy-leukotriene B4		chebi:62937		formula	C20H33O6
chebi:53758				PAP		OCC(O)CNc1ccccc1	3-Phenylamino-1,2-propanediol	3-anilinopropylene glycol	C9H13NO2	InChI=1S/C9H13NO2/c11-7-9(12)6-10-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2	167.20500	3-(phenylamino)propane-1,2-diol	INHHFZUVCCBNTO-UHFFFAOYSA-N		chebi:32863		cas	5840-15-3;	;beilstein	1103035;	;reaxys	1103035;	;formula	C9H13NO2
chebi:76568				(3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoyl-CoA		C55H94N7O18P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriaconta-19,22,25,28-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	FHKKUUCZVAKCBE-QQFDMKDCSA-N	(3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoyl-coenzyme A	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(R)-3-hydroxy-(19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-coenzyme A	InChI=1S/C55H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h8-9,11-12,14-15,17-18,41-44,48-50,54,63,66-67H,4-7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/b9-8-,12-11-,15-14-,18-17-/t43-,44-,48-,49-,50+,54-/m1/s1	1266.35700	(R)-3-hydroxy-(19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA		chebi:15456	chebi:51006	chebi:20060	chebi:61910		formula	C55H94N7O18P3S
chebi:57670				N-acylglycinate		C3H3NO3R	an N-acylglycine	[O-]C(=O)CNC([*])=O	101.06080		chebi:29067		formula	C3H3NO3R
chebi:101925				N-[(5R,6S,9R)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		515.593	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F	C28H35F2N3O4	InChI=1S/C28H35F2N3O4/c1-17-13-33(14-20-11-21(29)7-10-24(20)30)18(2)16-37-25-12-22(31-27(34)19-5-6-19)8-9-23(25)28(35)32(3)15-26(17)36-4/h7-12,17-19,26H,5-6,13-16H2,1-4H3,(H,31,34)/t17-,18+,26-/m0/s1	MHGGQJRIOQBKBK-DFXHWTJYSA-N		chebi:24995		lincs	LSM-13286;	;formula	C28H35F2N3O4
chebi:68593				eurysterol B(1-)		eurysterol B anion	511.69100	(3beta,5alpha,6beta,22E)-5,6-dihydroxy-8,19-epoxycholest-22-en-3-yl sulfate	[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]34CC[C@@H](C[C@]3(O)[C@H](O)C[C@@]21OC4)OS([O-])(=O)=O)[C@H](C)\\C=C\\CC(C)C	QPVBWEUWNJWRLD-XPVUCKRVSA-M	C27H43O7S	InChI=1S/C27H44O7S/c1-17(2)6-5-7-18(3)20-8-9-21-24(20,4)12-11-22-25-13-10-19(34-35(30,31)32)14-27(25,29)23(28)15-26(21,22)33-16-25/h5,7,17-23,28-29H,6,8-16H2,1-4H3,(H,30,31,32)/p-1/b7-5+/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27+/m1/s1		chebi:58958		formula	C27H43O7S
chebi:122869				2-[(1R,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		C23H27FN2O6S	CCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F	XRZWMSINEDMJNA-WACMXJRTSA-N	478.536	InChI=1S/C23H27FN2O6S/c1-2-9-25-22(28)12-16-11-19-18-10-15(5-8-20(18)32-23(19)21(13-27)31-16)26-33(29,30)17-6-3-14(24)4-7-17/h3-8,10,16,19,21,23,26-27H,2,9,11-13H2,1H3,(H,25,28)/t16-,19-,21-,23+/m1/s1		chebi:35358		lincs	LSM-34312;	;formula	C23H27FN2O6S
chebi:92609				4-ethyl-3-methyl-N-[2-[4-[[[(4-methylcyclohexyl)amino]-oxomethyl]sulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide		WIGIZIANZCJQQY-UHFFFAOYSA-N	C24H34N4O5S	InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)	490.618	CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C		chebi:35358		lincs	LSM-2760;	;formula	C24H34N4O5S
chebi:71706				phosphatidylethanolamine 30:2		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	C35H66NO8P		chebi:64612		formula	C35H66NO8P
chebi:34349				34a-Deoxy-rifamycin W		C[C@H]1\\C=C\\C=C(C)/C(=O)NC2=CC(=O)c3c(C2=O)c(O)c(C)c(O)c3C(=O)\\C(C)=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O	639.734	34a-Deoxy-rifamycin W	C35H45NO10	InChI=1S/C35H45NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-20,27-28,30-31,38-39,41-44H,1-8H3,(H,36,46)/b10-9+,15-11-,17-12+/t14-,16-,18+,19+,20+,27-,28-,30+,31+/m0/s1	VFGOUSMZKMNRLA-CVQHHNHTSA-N		chebi:24995		cas	442871-33-2;	;kegg	C14721;	;knapsack	C00015234;	;formula	C35H45NO10
chebi:120474				N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide		C1CN(CC2=CC=CC=C21)CCCNC(=O)CN3C(=O)COC4=CC=CC=C43	379.453	InChI=1S/C22H25N3O3/c26-21(15-25-19-8-3-4-9-20(19)28-16-22(25)27)23-11-5-12-24-13-10-17-6-1-2-7-18(17)14-24/h1-4,6-9H,5,10-16H2,(H,23,26)	QNQGZBZEMUQMCU-UHFFFAOYSA-N	C22H25N3O3				lincs	LSM-31917;	;formula	C22H25N3O3
chebi:51845				bromoacetone		1-Bromo-2-propanone	Bromomethyl methyl ketone	Acetonyl bromide	136.97520	1-bromopropan-2-one	VQFAIAKCILWQPZ-UHFFFAOYSA-N	alpha-Bromoacetone	InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3	CC(=O)CBr	C3H5BrO	Monobromoacetone		chebi:51843		wikipedia	Bromoacetone;	;cas	598-31-2;	;beilstein	741886;	;reaxys	741886;	;formula	C3H5BrO
chebi:92219				1-adamantanecarboxylic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester		C18H23NO4	C1C2CC3(CC1CC(C3)C2)C(=O)OCC(=O)NCC4=CC=CO4	317.380	InChI=1S/C18H23NO4/c20-16(19-10-15-2-1-3-22-15)11-23-17(21)18-7-12-4-13(8-18)6-14(5-12)9-18/h1-3,12-14H,4-11H2,(H,19,20)	MOSOSUPDUHNNDQ-UHFFFAOYSA-N				lincs	LSM-2264;	;formula	C18H23NO4
chebi:120049				N-[1-(4-nitrophenyl)ethylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide		SVNGKQKCQKQFIE-UHFFFAOYSA-N	C13H13N5O4	303.274	InChI=1S/C13H13N5O4/c1-8(9-2-4-11(5-3-9)18(21)22)14-16-12(19)6-10-7-13(20)17-15-10/h2-5,7H,6H2,1H3,(H,16,19)(H2,15,17,20)	CC(=NNC(=O)CC1=CC(=O)NN1)C2=CC=C(C=C2)[N+](=O)[O-]				lincs	LSM-31492;	;formula	C13H13N5O4
chebi:29776				carbidoselanidonitrogen		GQFPAPVGYYWOMX-UHFFFAOYSA-N	[SeH][N+]#[C-]	InChI=1S/CHNSe/c1-2-3/h3H	CHNSe	lambda(2)-methylideneselenohydroxylamine	[NC(SeH)]	HSeNC	105.98538	carbidoselanidonitrogen				formula	CHNSe
chebi:49601		chebi:21134	chebi:49600	chebi:64605		Fe2S2 iron-sulfur cluster		Fe2S2	175.82000	[2Fe-2S] cluster	2 iron, 2 sulfur cluster				formula	Fe2S2
chebi:31117				3-Methoxy-8,9-methylenedioxy-3,4-dihydrophenanthridine		C15H13NO3	3-Methoxy-8,9-methylenedioxy-3,4-dihydrophenanthridine	COC1Cc2ncc3cc4OCOc4cc3c2C=C1	OIOVDHXEPUXTQZ-UHFFFAOYSA-N	255.269	3-Methoxy-3,4-dihydro-[1,3]-dioxolo-[4,5-j]-phenanthridine	InChI=1S/C15H13NO3/c1-17-10-2-3-11-12-6-15-14(18-8-19-15)4-9(12)7-16-13(11)5-10/h2-4,6-7,10H,5,8H2,1H3				kegg	C12199;	;formula	C15H13NO3
chebi:59111		chebi:103066		3-pentadecylcatechol		C21H36O2	CCCCCCCCCCCCCCCc1cccc(O)c1O	Tetrahydrourushiol	3-n-Pentadecylcatechol	InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18,22-23H,2-14,16H2,1H3	3-pentadecylbenzene-1,2-diol	PDC	DQTMTQZSOJMZSF-UHFFFAOYSA-N	Dihydrorhengol	3-Pentadecacatechol	3-n-Pentadecylpyrocatechol	Hydroureshiol	3-Pentadecylcatechol	320.50930	3-Pentadecyl-benzene-1,2-diol	3-PDC				cas	492-89-7;	;beilstein	1885390;	;pmid	10651166	18918804	3742608	21015760	6827123	124541;	;formula	C21H36O2;	;reaxys	1885390
chebi:16977		chebi:46308	chebi:40734	chebi:6171	chebi:40735	chebi:21216	chebi:13069		L-alanine		Ala	L-alanine	L-Alanine	(2S)-2-aminopropanoic acid	C[C@H](N)C(O)=O	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1	(S)-2-aminopropanoic acid	L-alpha-Alanine	L-Alanin	(S)-alanine	A	C3H7NO2	QNAYBMKLOCPYGJ-REOHCLBHSA-N	ALANINE	L-2-Aminopropionic acid	L-alpha-alanine	89.09322		chebi:83813	chebi:26463	chebi:15705	chebi:16449		wikipedia	Alanine;	;pdbechem	ALA_LFOH;	;kegg	C00041	D00012;	;formula	C3H7NO2;	;cas	56-41-7;	;metacyc	ALPHA-ALANINE;	;knapsack	C00001332;	;pmid	18235971	3275662	22735334;	;beilstein	1720248;	;hmdb	HMDB00161;	;ymdb	YMDB00154;	;gmelin	49628;	;ecmdb	ECMDB00161;	;drugbank	DB00160;	;reaxys	1720248
chebi:106062				[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone		C1C(N(N=C1C2=CC=CC=C2)C(=O)C3=CC=CC=C3)C4=CC=CC=C4O	FSRNJBKLLKZKNJ-UHFFFAOYSA-N	InChI=1S/C22H18N2O2/c25-21-14-8-7-13-18(21)20-15-19(16-9-3-1-4-10-16)23-24(20)22(26)17-11-5-2-6-12-17/h1-14,20,25H,15H2	C22H18N2O2	342.391		chebi:22723		lincs	LSM-17423;	;formula	C22H18N2O2
chebi:30981				digitoxose		InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6-/m1/s1	D-Digitoxose	C6H12O4	2,6-dideoxy-D-ribo-hexose	148.15710	2,6-Dideoxy-D-altrose	C[C@@H](O)[C@@H](O)[C@@H](O)CC=O	JWFRNGYBHLBCMB-NGJCXOISSA-N		chebi:23703		cas	527-52-6;	;formula	C6H12O4
chebi:39517				(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-(\{N-[(isoquinolin-5-yloxy)acetyl]-3-(methylsulfonyl)-L-alanyl\}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide		(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-3-(methylsulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide	803.94560	GNSJNHNIJIEWNZ-SHJYOGRKSA-N	C40H45N5O9S2	(4R)-N-[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]-3-[(2S,3S)-2-HYDROXY-3-{[(2R)-2-{[(ISOQUINOLIN-5-YLOXY)ACETYL]AMINO}-3-(METHYLSULFONYL)PROPANOYL]AMINO}-4-PHENYLBUTANOYL]-5,5-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXAMIDE	[H]O[C@]([H])(C(=O)N1C([H])([H])SC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C(=O)N([H])[C@@]1([H])c2c([H])c([H])c([H])c([H])c2C([H])([H])[C@@]1([H])O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])Oc1c([H])c([H])c([H])c2c([H])nc([H])c([H])c12)C([H])([H])S(=O)(=O)C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	InChI=1S/C40H45N5O9S2/c1-40(2)36(38(50)44-34-28-14-8-7-12-25(28)19-31(34)46)45(23-55-40)39(51)35(48)29(18-24-10-5-4-6-11-24)43-37(49)30(22-56(3,52)53)42-33(47)21-54-32-15-9-13-26-20-41-17-16-27(26)32/h4-17,20,29-31,34-36,46,48H,18-19,21-23H2,1-3H3,(H,42,47)(H,43,49)(H,44,50)/t29-,30-,31+,34-,35-,36+/m0/s1		chebi:48881		pdbechem	075;	;formula	C40H45N5O9S2
chebi:101944				2-[(1R,3S,4aS,9aR)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		C29H37N3O5	CGDALBMFLMENHX-WIAMOBPISA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCCC5	507.622	InChI=1S/C29H37N3O5/c1-18(19-8-4-2-5-9-19)30-27(34)16-22-15-24-23-14-21(32-29(35)31-20-10-6-3-7-11-20)12-13-25(23)37-28(24)26(17-33)36-22/h2,4-5,8-9,12-14,18,20,22,24,26,28,33H,3,6-7,10-11,15-17H2,1H3,(H,30,34)(H2,31,32,35)/t18-,22-,24-,26+,28+/m0/s1				lincs	LSM-13305;	;formula	C29H37N3O5
chebi:30362				isopentane		InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3	(CH3)2CH-CH2-CH3	C5H12	isopentane	1,1-dimethylpropane	iso-C5H12	isoamylhydride	72.14878	R-601a	dimethylethylmethane	2-methylbutane	QWTDNUCVQCZILF-UHFFFAOYSA-N	CCC(C)C	1,1,2-trimethylethane	iso-pentane		chebi:18310		wikipedia	Isopentane;	;beilstein	1730723;	;gmelin	49318;	;formula	C5H12;	;cas	78-78-4;	;pmid	21481069	23904008	24833189	24932627;	;reaxys	1730723
chebi:100909				N-[(4R,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		InChI=1S/C25H34N4O7/c1-15-11-29(23(30)14-33-5)16(2)13-35-21-8-7-18(26-24(31)20-9-17(3)36-27-20)10-19(21)25(32)28(4)12-22(15)34-6/h7-10,15-16,22H,11-14H2,1-6H3,(H,26,31)/t15-,16-,22+/m1/s1	502.561	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	QUVWWXZLNVGVGD-MCFFVMPBSA-N	C25H34N4O7		chebi:24995		lincs	LSM-12283;	;formula	C25H34N4O7
chebi:129186				N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		BPHDJJLUUFUQJF-BUEREQSYSA-N	542.711	C30H46N4O5	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	InChI=1S/C30H46N4O5/c1-20-17-34(21(2)19-35)29(37)25-16-24(31-28(36)22-10-6-4-7-11-22)14-15-26(25)39-27(20)18-33(3)30(38)32-23-12-8-5-9-13-23/h14-16,20-23,27,35H,4-13,17-19H2,1-3H3,(H,31,36)(H,32,38)/t20-,21+,27+/m1/s1				lincs	LSM-40737;	;formula	C30H46N4O5
chebi:77630				trans-2-pentadecenoyl-CoA		BUFWYEICGKLDLP-OUZMRWKYSA-N	C36H62N7O17P3S	InChI=1S/C36H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h15-16,23-25,29-31,35,46-47H,4-14,17-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/b16-15+/t25-,29-,30-,31+,35-/m1/s1	CCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(E)-pentadec-2-enoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-pentadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	989.90000	trans-pentadec-2-enoyl-CoA	(E)-2-pentadecenoyl-CoA		chebi:33184	chebi:51006	chebi:85348		formula	C36H62N7O17P3S
chebi:101769				(2R,3R,4S)-2-cyano-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide		BSUDBHASFVKNIG-XUVXKRRUSA-N	C21H27N3O2	353.459	InChI=1S/C21H27N3O2/c1-2-12-23-21(26)24-18(13-22)20(19(24)14-25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h6,8-11,18-20,25H,2-5,7,12,14H2,1H3,(H,23,26)/t18-,19+,20+/m0/s1	CCCNC(=O)N1[C@@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO				lincs	LSM-13131;	;formula	C21H27N3O2
chebi:100292				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		391.505	C21H33N3O4	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN[C@H](CO2)C)C)OC)C	AZDABJQXNZGANX-YZVOILCLSA-N	InChI=1S/C21H33N3O4/c1-6-7-20(25)23-16-8-9-17-18(10-16)28-13-15(3)22-11-14(2)19(27-5)12-24(4)21(17)26/h8-10,14-15,19,22H,6-7,11-13H2,1-5H3,(H,23,25)/t14-,15-,19+/m0/s1		chebi:24995		lincs	LSM-11667;	;formula	C21H33N3O4
chebi:72079				phosphatidylserine 40:1(1-)		PS 40:1	845.1574	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS(40:1)	phosphatidylserine(40:1)	C46H87NO10P		chebi:57262		formula	C46H87NO10P
chebi:105925				LSM-17286		KVVASTRPZBEADU-UHFFFAOYSA-N	C17H18N4OS2	InChI=1S/C17H18N4OS2/c23-16-14-13(18-9-19-16)12-10-3-1-2-4-11(10)15(20-17(12)24-14)21-5-7-22-8-6-21/h9H,1-8H2,(H,18,19,23)	358.484	C1CCC2=C(N=C3C(=C2C1)C4=C(S3)C(=S)N=CN4)N5CCOCC5				lincs	LSM-17286;	;formula	C17H18N4OS2
chebi:9287		chebi:108632		streptonigrin		5-Amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2-quinolyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpicolinic acid	5-amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpyridine-2-carboxylic acid	Streptonigran	506.46420	COc1ccc(c(O)c1OC)-c1c(C)c(nc(c1N)-c1ccc2C(=O)C(OC)=C(N)C(=O)c2n1)C(O)=O	C25H22N4O8	rufocromomycinum	InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)	PVYJZLYGTZKPJE-UHFFFAOYSA-N	rufocromomycine	rufocromomycin	rufocromomicina				beilstein	599390;	;kegg	D05931	C02081;	;gmelin	1240693;	;formula	C25H22N4O8	506.46420;	;cas	3930-19-6;	;pmid	10465544	10328288	2738877	1905760;	;knapsack	C00026485
chebi:75359				N-[2-(1,3-benzoxazol-2-yl)phenyl]-4-methylbenzenesulfonamide		2-(2-(p-toluenesulfonylamino)phenyl)benzoxazole	N-[2-(1,3-benzoxazol-2-yl)phenyl]-4-methylbenzenesulfonamide	C20H16N2O3S	N-(2-benzooxazol-2-yl-phenyl)-toluene-4-sulfonamide	XKFNOBGOFBCSSQ-UHFFFAOYSA-N	364.41800	InChI=1S/C20H16N2O3S/c1-14-10-12-15(13-11-14)26(23,24)22-17-7-3-2-6-16(17)20-21-18-8-4-5-9-19(18)25-20/h2-13,22H,1H3	Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1-c1nc2ccccc2o1		chebi:35358		reaxys	573229;	;formula	C20H16N2O3S
chebi:19000				1-alkenyl-2-acylglycerol		1-alkenyl-2-acylglycerols		chebi:33308		kegg	C03454;	;formula	
chebi:130765				LSM-42314		396.525	C27H28N2O	InChI=1S/C27H28N2O/c1-30-24-9-5-8-22(16-24)19-29-25-17-28-18-26(29)27(25)23-14-12-21(13-15-23)11-10-20-6-3-2-4-7-20/h2-16,25-28H,17-19H2,1H3/t25-,26+,27?	COC1=CC=CC(=C1)CN2[C@@H]3CNC[C@H]2C3C4=CC=C(C=C4)C=CC5=CC=CC=C5	MFQNOQVHANJUBI-ZVBBVAIHSA-N				lincs	LSM-42314;	;formula	C27H28N2O
chebi:105641				4-[(3-ethoxycarbonyl-5-methyl-4-phenyl-2-thiophenyl)amino]-4-oxo-2-butenoic acid		YZTLNHLIDQNAAU-UHFFFAOYSA-N	CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=O)C=CC(=O)O	C18H17NO5S	359.398	InChI=1S/C18H17NO5S/c1-3-24-18(23)16-15(12-7-5-4-6-8-12)11(2)25-17(16)19-13(20)9-10-14(21)22/h4-10H,3H2,1-2H3,(H,19,20)(H,21,22)		chebi:48436		lincs	LSM-17004;	;formula	C18H17NO5S
chebi:125948				(1R)-N1'-(3,5-dimethyl-4-isoxazolyl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1',2-dicarboxamide		590.646	UJHMBSRJMYXUMX-VWLOTQADSA-N	C31H35FN6O5	CC1=C(C(=NO1)C)NC(=O)N2CCC3(CC2)CN([C@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO)C(=O)NC6=CC=C(C=C6)F	InChI=1S/C31H35FN6O5/c1-18-27(19(2)43-35-18)34-29(40)37-13-11-31(12-14-37)17-38(30(41)33-21-7-5-20(32)6-8-21)25(16-39)28-26(31)23-10-9-22(42-4)15-24(23)36(28)3/h5-10,15,25,39H,11-14,16-17H2,1-4H3,(H,33,41)(H,34,40)/t25-/m0/s1				lincs	LSM-37515;	;formula	C31H35FN6O5
chebi:77844				delphinidin 3,3',5-tri-O-beta-D-glucoside betaine		YDAVXGXZAIUFTB-KCRRSQHJSA-N	788.65750	OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc([O-])cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	C33H40O22	delphinidin 3,3',5-tri-O-beta-D-glucoside	3,5-bis(beta-D-glucopyranosyloxy)-2-[3-(beta-D-glucopyranosyloxy)-4,5-dihydroxyphenyl]chromenium-7-olate	InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-4-10(37)3-13-11(14)5-16(52-33-29(48)26(45)23(42)19(8-36)55-33)30(49-13)9-1-12(38)20(39)15(2-9)51-32-28(47)25(44)22(41)18(7-35)54-32/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1				formula	C33H40O22
chebi:30339				tetrafluoroargentate(1-)		tetrafluoridoargentate(III)	AgF4(-)	AgF4	183.86181	HTCPNTGKBVVPBD-UHFFFAOYSA-J	InChI=1S/Ag.4FH/h;4*1H/q+3;;;;/p-4	tetrafluoridoargentate(1-)	F[Ag-](F)(F)F	[AgF4](-)				gmelin	324004;	;molbase	396;	;formula	AgF4
chebi:27487		chebi:1119	chebi:5873	chebi:24774		3-(imidazol-5-yl)lactic acid		InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)	OC(Cc1cnc[nH]1)C(O)=O	156.13940	Imidazole lactic acid	alpha-hydroxy-1H-imidazolepropanoic acid	Imidazole lactate	C6H8N2O3	2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid	ACZFBYCNAVEFLC-UHFFFAOYSA-N	2-Hydroxy-3-(1H-imidazol-5-yl)-propanoic acid	2-Hydroxy-3-[4-imidazolyl]-propanoate		chebi:38307	chebi:49302		beilstein	7795;	;kegg	C05568;	;formula	C6H8N2O3;	;gmelin	464711;	;cas	30581-88-5;	;pmid	6333900	22770225	6017775	13220477;	;reaxys	7795
chebi:4002				Cyclofoetoside B		Cyclofoetoside B	InChI=1S/C47H80O18/c1-21(8-11-28(50)42(3,4)59)30-24(63-41-38(58)35(55)33(53)25(64-41)18-61-39-37(57)34(54)31(51)22(2)62-39)16-45(7)27-10-9-26-43(5,20-48)29(65-40-36(56)32(52)23(49)17-60-40)12-13-46(26)19-47(27,46)15-14-44(30,45)6/h21-41,48-59H,8-20H2,1-7H3/t21-,22+,23+,24+,25-,26+,27+,28+,29+,30?,31+,32+,33-,34-,35+,36-,37-,38-,39-,40+,41-,43-,44-,45+,46-,47+/m1/s1	933.129	C47H80O18	C[C@H](CC[C@H](O)C(C)(C)O)C1[C@H](C[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@]4(C)CO)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	JDYWIMCSAUNOHC-OOLFRTMQSA-N				cas	108333-83-1;	;kegg	C08939;	;knapsack	C00003513;	;formula	C47H80O18
chebi:16935		chebi:6289	chebi:13157		L-rhamnofuranose		L-Rhamnofuranose	AFNUZVCFKQUDBJ-ZZWDRFIYSA-N	164.15650	6-deoxy-L-mannofuranose	InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6?/m0/s1	L-rhamnofuranose	C[C@H](O)[C@@H]1OC(O)[C@H](O)[C@@H]1O	C6H12O5		chebi:62345		kegg	C02431;	;formula	C6H12O5
chebi:61915				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)		D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol	C78H134N2O52P2(C5H8)n		chebi:15926		pmid	15987956	19929855	15044395;	;formula	C78H134N2O52P2(C5H8)n
chebi:102047				N-[2-[(2S,5S,6R)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-(1-piperidinyl)propanamide		C1CCN(CC1)CCC(=O)NCC[C@@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC(=CC=C3)Cl	InChI=1S/C22H34ClN3O5S/c23-17-5-4-6-19(15-17)32(29,30)25-20-8-7-18(31-21(20)16-27)9-11-24-22(28)10-14-26-12-2-1-3-13-26/h4-6,15,18,20-21,25,27H,1-3,7-14,16H2,(H,24,28)/t18-,20-,21-/m0/s1	QYROUQDLUMQXKE-JBACZVJFSA-N	C22H34ClN3O5S	488.042				lincs	LSM-13407;	;formula	C22H34ClN3O5S
chebi:103688				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide		InChI=1S/C29H46N4O7S/c1-19-16-33(20(2)18-34)29(35)25-15-24(31(6)7)12-13-26(25)39-21(3)11-9-10-14-38-27(19)17-32(8)41(36,37)28-22(4)30-40-23(28)5/h12-13,15,19-21,27,34H,9-11,14,16-18H2,1-8H3/t19-,20+,21+,27+/m1/s1	594.765	C29H46N4O7S	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C	PQVSIMSGGSSCRI-GMAGDTKFSA-N		chebi:24995		lincs	LSM-15032;	;formula	C29H46N4O7S
chebi:46794				pyrrolidinedicarboxylic acid		pyrrolidinedicarboxylic acids		chebi:35692		formula	
chebi:114913				2-(benzenesulfonylmethyl)-5-(4-chlorophenyl)cyclohexane-1,3-dione		InChI=1S/C19H17ClO4S/c20-15-8-6-13(7-9-15)14-10-18(21)17(19(22)11-14)12-25(23,24)16-4-2-1-3-5-16/h1-9,14,17H,10-12H2	C19H17ClO4S	376.856	C1C(CC(=O)C(C1=O)CS(=O)(=O)C2=CC=CC=C2)C3=CC=C(C=C3)Cl	FSHIPBXJKASDDF-UHFFFAOYSA-N		chebi:35358		lincs	LSM-26376;	;formula	C19H17ClO4S
chebi:99903				2-[(2S,4aS,12aR)-8-[[(2-fluorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)OC	QVBIDJFZXMTPPC-ZRCAFCQKSA-N	C24H25FN2O6	InChI=1S/C24H25FN2O6/c1-27-19-9-8-15(12-22(28)31-2)33-21(19)13-32-20-10-7-14(11-17(20)24(27)30)26-23(29)16-5-3-4-6-18(16)25/h3-7,10-11,15,19,21H,8-9,12-13H2,1-2H3,(H,26,29)/t15-,19-,21-/m0/s1	456.464				lincs	LSM-11282;	;formula	C24H25FN2O6
chebi:34164				16-Fluorohexadecanoic acid		16-Fluoropalmitic acid	16-Fluorohexadecanoic acid	C16H31FO2	274.415	PNNLLDRVJFDXNL-UHFFFAOYSA-N	InChI=1S/C16H31FO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1-15H2,(H,18,19)	OC(=O)CCCCCCCCCCCCCCCF		chebi:15904		kegg	C13948;	;formula	C16H31FO2
chebi:108078				5-ethyl-2-[[[3-(4-morpholinyl)-4-nitrophenyl]-oxomethyl]amino]-3-thiophenecarboxylic acid ethyl ester		FPQLFBLZLQHHOM-UHFFFAOYSA-N	C20H23N3O6S	InChI=1S/C20H23N3O6S/c1-3-14-12-15(20(25)29-4-2)19(30-14)21-18(24)13-5-6-16(23(26)27)17(11-13)22-7-9-28-10-8-22/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,21,24)	433.480	CCC1=CC(=C(S1)NC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])N3CCOCC3)C(=O)OCC				lincs	LSM-19455;	;formula	C20H23N3O6S
chebi:51883				asterriquinone dimethyl ether		534.646	XXFUEPJMSRNLDG-UHFFFAOYSA-N	C(C(N1C=C(C2=CC=CC=C21)C3=C(C(C(C4=CN(C5=CC=CC=C45)C(C=C)(C)C)=C(C3=O)OC)=O)OC)(C)C)=C	2,5-dimethoxy-3,6-bis[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione	2,5-bis[1-(1,1-dimethylallyl)-1H-indol-3-yl]-3,6-dimethoxy-1,4-benzoquinone	C34H34N2O4	InChI=1S/C34H34N2O4/c1-9-33(3,4)35-19-23(21-15-11-13-17-25(21)35)27-29(37)32(40-8)28(30(38)31(27)39-7)24-20-36(34(5,6)10-2)26-18-14-12-16-22(24)26/h9-20H,1-2H2,3-8H3		chebi:51880		beilstein	734686;	;formula	C34H34N2O4
chebi:99508				LSM-10887		519.608	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	CYZHERASHFZITE-UMQWNRPGSA-N	InChI=1S/C30H34FN3O4/c1-20-16-34(21(2)18-35)29(36)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-38-28(20)17-33(3)30(37)32-24-14-12-23(31)13-15-24/h4-15,20-21,28,35H,16-19H2,1-3H3,(H,32,37)/t20-,21-,28-/m1/s1	C30H34FN3O4				lincs	LSM-10887;	;formula	C30H34FN3O4
chebi:17693		chebi:19974	chebi:1466	chebi:11764		4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid		InChI=1S/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)	4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid	C8H9NO4	3-Carboxy-4-methoxy-N-methyl-2-pyridone	COc1ccn(C)c(=O)c1C(O)=O	3-carboxy-4-methoxy-N-methyl-2-pyridone	RYHGOZKWYMCMKG-UHFFFAOYSA-N	183.16140				kegg	C04447;	;formula	C8H9NO4
chebi:86558				4-acetoxy acetophenone		p-acetoxyacetophenone	178.18460	CC(=O)Oc1ccc(cc1)C(C)=O	4-acetylphenyl acetate	InChI=1S/C10H10O3/c1-7(11)9-3-5-10(6-4-9)13-8(2)12/h3-6H,1-2H3	SMIOEQSLJNNKQF-UHFFFAOYSA-N	C10H10O3		chebi:51867	chebi:47622	chebi:22187		cas	13031-43-1;	;reaxys	2093080;	;formula	C10H10O3
chebi:115985				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		ACBVZQMFXFPRGI-IYOUNJFTSA-N	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN[C@@H](CO2)C)C)OC)C	C20H31N3O4	377.479	InChI=1S/C20H31N3O4/c1-6-19(24)22-15-7-8-16-17(9-15)27-12-14(3)21-10-13(2)18(26-5)11-23(4)20(16)25/h7-9,13-14,18,21H,6,10-12H2,1-5H3,(H,22,24)/t13-,14+,18-/m0/s1		chebi:24995		lincs	LSM-27441;	;formula	C20H31N3O4
chebi:100199				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(2-thiazolylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide		VRNJYJIECLSBHX-LCLWPZTBSA-N	465.995	InChI=1S/C22H28ClN3O4S/c23-18-4-2-1-3-15(18)10-25-21(28)9-17-5-6-19-20(30-17)14-29-13-16(27)11-26(19)12-22-24-7-8-31-22/h1-4,7-8,16-17,19-20,27H,5-6,9-14H2,(H,25,28)/t16-,17+,19+,20-/m1/s1	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=NC=CS3)O)O[C@@H]1CC(=O)NCC4=CC=CC=C4Cl	C22H28ClN3O4S				lincs	LSM-11576;	;formula	C22H28ClN3O4S
chebi:130857				N'-(2-aminophenyl)-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		C43H53N5O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO	719.913	VYCOOHAMPRTWAW-YFGINYGOSA-N	InChI=1S/C43H53N5O5/c1-30-26-48(31(2)29-49)43(52)25-35-24-36(45-41(50)16-8-5-9-17-42(51)46-38-15-11-10-14-37(38)44)22-23-39(35)53-40(30)28-47(3)27-32-18-20-34(21-19-32)33-12-6-4-7-13-33/h4,6-7,10-15,18-24,30-31,40,49H,5,8-9,16-17,25-29,44H2,1-3H3,(H,45,50)(H,46,51)/t30-,31-,40+/m0/s1				lincs	LSM-42406;	;formula	C43H53N5O5
chebi:118809				N-[(3,5-difluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		C22H24F2N2O6S	VAIOXDFGBLKFCW-BJLQDIEVSA-N	InChI=1S/C22H24F2N2O6S/c1-31-19-4-2-3-5-21(19)33(29,30)26-18-7-6-17(32-20(18)13-27)11-22(28)25-12-14-8-15(23)10-16(24)9-14/h2-10,17-18,20,26-27H,11-13H2,1H3,(H,25,28)/t17-,18-,20-/m0/s1	482.499	COC1=CC=CC=C1S(=O)(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=CC(=C3)F)F		chebi:35358		lincs	LSM-30258;	;formula	C22H24F2N2O6S
chebi:104808				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CNC	UGHRLCJQQBYBPV-AXMKBWGCSA-N	C28H40N4O5	512.642	InChI=1S/C28H40N4O5/c1-19-17-32(20(2)18-33)28(35)24-15-23(31-27(34)22-10-12-30-13-11-22)8-9-25(24)37-21(3)7-5-6-14-36-26(19)16-29-4/h8-13,15,19-21,26,29,33H,5-7,14,16-18H2,1-4H3,(H,31,34)/t19-,20-,21-,26+/m1/s1		chebi:24995		lincs	LSM-16171;	;formula	C28H40N4O5
chebi:118019				1-(4-fluorophenyl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]urea		InChI=1S/C19H26FN3O5/c20-13-1-3-14(4-2-13)21-19(26)22-16-6-5-15(28-17(16)12-24)11-18(25)23-7-9-27-10-8-23/h1-4,15-17,24H,5-12H2,(H2,21,22,26)/t15-,16+,17+/m0/s1	C1C[C@H]([C@H](O[C@@H]1CC(=O)N2CCOCC2)CO)NC(=O)NC3=CC=C(C=C3)F	C19H26FN3O5	SFXBWBNLRUAJJR-GVDBMIGSSA-N	395.426				lincs	LSM-29468;	;formula	C19H26FN3O5
chebi:89623				Hydroxymethoxyphenylcarboxylic acid-O-sulphate		250.227	C8H10O7S	C=1(C=CC(=CC1O)OC)C(OS(=O)(=O)O)O	[hydroxy(2-hydroxy-4-methoxyphenyl)methoxy]sulfonic acid	InChI=1S/C8H10O7S/c1-14-5-2-3-6(7(9)4-5)8(10)15-16(11,12)13/h2-4,8-10H,1H3,(H,11,12,13)	DCXMBZPFKOPATQ-UHFFFAOYSA-N		chebi:51683		hmdb	HMDB60000;	;pmid	22827565;	;formula	C8H10O7S
chebi:103453				1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		C33H49N5O6	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3	GBDHSNMZLIRBLK-SODQHWRNSA-N	611.773	InChI=1S/C33H49N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,39H,10-12,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24+,25-,30-/m0/s1		chebi:24995		lincs	LSM-14797;	;formula	C33H49N5O6
chebi:98673				2-[(1S,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		C1CCC(CC1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	InChI=1S/C26H31FN2O6S/c27-16-6-9-20(10-7-16)36(32,33)29-18-8-11-23-21(12-18)22-13-19(34-24(15-30)26(22)35-23)14-25(31)28-17-4-2-1-3-5-17/h6-12,17,19,22,24,26,29-30H,1-5,13-15H2,(H,28,31)/t19-,22-,24+,26+/m1/s1	SGAJFFANPLXWDT-IXVWUCSXSA-N	C26H31FN2O6S	518.600		chebi:35358		lincs	LSM-10052;	;formula	C26H31FN2O6S
chebi:2653				aminocarb		4-(Dimethylamino)-m-tolyl methylcarbamate	Matacil	4-(Dimethylamino)-3-cresyl methylcarbamate	Aminocarb	CNC(=O)Oc1ccc(N(C)C)c(C)c1	InChI=1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)	208.25702	4-(Dimethylamino)-3-methylphenol methyl carbamate	4-(dimethylamino)-3-methylphenyl N-methylcarbamate	IMIDOCRTMDIQIJ-UHFFFAOYSA-N	C11H16N2O2		chebi:23003		wikipedia	Aminocarb;	;beilstein	2808681;	;kegg	C11071;	;formula	C11H16N2O2;	;cas	2032-59-9;	;pmid	24212732	25072717	7761998	3998410;	;reaxys	2808681
chebi:45425				5-O-phosphono-beta-D-ribofuranose		beta-D-ribofuranose 5-phosphate	5-O-phosphono-beta-D-ribofuranose	O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	230.10980	C5H11O8P	KTVPXOYAKDPRHY-TXICZTDVSA-N	InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1		chebi:52742		pdbechem	RP5;	;reaxys	1315120;	;formula	C5H11O8P
chebi:88829				3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester		C16H24O3	InChI=1S/C16H24O3/c1-15(2,3)11-8-10(14(18)19-7)9-12(13(11)17)16(4,5)6/h8-9,17H,1-7H3	CC(C)(C)C=1C=C(C=C(C1O)C(C)(C)C)C(=O)OC	UPVYFJALDJUSOV-UHFFFAOYSA-N	methyl 3,5-di-tert-butyl-4-hydroxybenzoate	264.361		chebi:36054		hmdb	HMDB61935;	;formula	C16H24O3
chebi:41033		chebi:40917	chebi:41025	chebi:3022		benzamidine		Benzamidine	BENZAMIDINE	C7H9N2	PXXJHWLDUBFPOL-UHFFFAOYSA-N	benzenecarboximidamide	phenylamidine	InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)	NC(=N)c1ccccc1	120.15190				wikipedia	Benzamidine;	;beilstein	606020;	;pdbechem	BEN;	;kegg	C01784;	;gmelin	326011;	;formula	120.15190	C7H9N2;	;cas	618-39-3;	;drugbank	DB03127;	;reaxys	606020;	;pmid	7702868
chebi:94827				N-[(6-bromo-3-imidazo[1,2-a]pyridinyl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide		CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N(C)N=CC2=CN=C3N2C=C(C=C3)Br	QTHCAAFKVUWAFI-UHFFFAOYSA-N	InChI=1S/C16H14BrN5O4S/c1-11-3-5-13(22(23)24)7-15(11)27(25,26)20(2)19-9-14-8-18-16-6-4-12(17)10-21(14)16/h3-10H,1-2H3	C16H14BrN5O4S	452.284		chebi:35358		lincs	LSM-6039;	;formula	C16H14BrN5O4S
chebi:37809				trans-dec-3-enoic acid		CPVUNKGURQKKKX-BQYQJAHWSA-N	10:1 (n-7)	C10:1 (n-7)	trans-3-decenoic acid	170.24872	Dec-3t-ensaeure	InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h7-8H,2-6,9H2,1H3,(H,11,12)/b8-7+	CCCCCC\\C=C\\CC(O)=O	(E)-3-Decenoic acid	dec-3t-enoic acid	C10H18O2	trans-Decen-3-saeure	(3E)-dec-3-enoic acid		chebi:61200		cas	53678-20-9;	;beilstein	1722688;	;reaxys	1722688;	;formula	C10H18O2;	;lipid_maps_instance	LMFA01030030
chebi:111376				2-(3-bromophenyl)-N-[(5-nitro-2-furanyl)methylideneamino]-4-quinolinecarboxamide		C21H13BrN4O4	PBIZVZSALKGSCY-UHFFFAOYSA-N	465.257	C1=CC=C2C(=C1)C(=CC(=N2)C3=CC(=CC=C3)Br)C(=O)NN=CC4=CC=C(O4)[N+](=O)[O-]	InChI=1S/C21H13BrN4O4/c22-14-5-3-4-13(10-14)19-11-17(16-6-1-2-7-18(16)24-19)21(27)25-23-12-15-8-9-20(30-15)26(28)29/h1-12H,(H,25,27)				lincs	LSM-22832;	;formula	C21H13BrN4O4
chebi:126992				(6R,7S,8S)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-(1-oxo-2-phenylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C1[C@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C5=CC=C(C=C5)F	FCIZOZRMZMLHQR-XFAFFCHDSA-N	InChI=1S/C27H25FN2O3/c28-22-12-10-20(11-13-22)19-6-8-21(9-7-19)27-23-15-29(16-26(33)30(23)24(27)17-31)25(32)14-18-4-2-1-3-5-18/h1-13,23-24,27,31H,14-17H2/t23-,24+,27-/m0/s1	C27H25FN2O3	444.498				lincs	LSM-38555;	;formula	C27H25FN2O3
chebi:57524				O-phosphonato-L-serine(2-)		(2S)-2-ammonio-3-(phosphonatooxy)propanoate	183.05660	C3H6NO6P	[NH3+][C@@H](COP([O-])([O-])=O)C([O-])=O	O-phospho-L-serine	(2S)-2-azaniumyl-3-(phosphonatooxy)propanoate	BZQFBWGGLXLEPQ-REOHCLBHSA-L	InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m0/s1		chebi:67032		formula	C3H6NO6P
chebi:49190				2-methylpentadecanal		InChI=1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)15-17/h15-16H,3-14H2,1-2H3	C16H32O	[H]C(=O)C(C)CCCCCCCCCCCCC	2-methylpentadecanal	240.42468	AULXFJFWCQVVTN-UHFFFAOYSA-N		chebi:49188		formula	C16H32O
chebi:75437				gastrin-34		CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O	L-glutaminyl-L-leucylglycyl-L-prolyl-L-glutaminylglycyl-L-prolyl-L-prolyl-L-histidyl-L-leucyl-L-valyl-L-alanyl-L-alpha-aspartyl-L-prolyl-L-seryl-L-lysyl-L-lysyl-L-glutaminylglycyl-L-prolyl-L-tryptophyl-L-leucyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alanyl-L-tyrosylglycyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalanine	3867.21300	C176H253N43O54S	QLGPQGPPHLVADPSKKQGPWLEEEEEAYGWMAF	Big gastrin	Gln-Leu-Gly-Pro-Gln-Gly-Pro-Pro-His-Leu-Val-Ala-Asp-Pro-Ser-Lys-Lys-Gln-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe	FMIHGWZLPSIAFY-WGFKALLTSA-N	InChI=1S/C176H253N43O54S/c1-89(2)70-116(205-149(245)103(179)45-53-132(180)222)152(248)189-85-137(227)215-64-23-36-127(215)169(265)203-109(47-55-134(182)224)151(247)188-86-138(228)217-66-27-40-131(217)175(271)219-68-26-39-130(219)171(267)210-122(77-99-82-183-88-190-99)165(261)207-118(72-91(5)6)167(263)214-146(92(7)8)173(269)192-94(10)148(244)211-124(79-145(241)242)174(270)218-67-25-38-129(218)172(268)213-126(87-220)168(264)195-107(35-20-22-63-178)155(251)194-106(34-19-21-62-177)156(252)196-108(46-54-133(181)223)150(246)187-84-136(226)216-65-24-37-128(216)170(266)209-121(76-98-81-185-105-33-18-16-31-102(98)105)164(260)206-117(71-90(3)4)162(258)201-114(52-60-143(237)238)160(256)200-113(51-59-142(235)236)159(255)199-112(50-58-141(233)234)158(254)198-111(49-57-140(231)232)157(253)197-110(48-56-139(229)230)154(250)191-93(9)147(243)204-119(73-96-41-43-100(221)44-42-96)153(249)186-83-135(225)193-120(75-97-80-184-104-32-17-15-30-101(97)104)163(259)202-115(61-69-274-11)161(257)208-123(78-144(239)240)166(262)212-125(176(272)273)74-95-28-13-12-14-29-95/h12-18,28-33,41-44,80-82,88-94,103,106-131,146,184-185,220-221H,19-27,34-40,45-79,83-87,177-179H2,1-11H3,(H2,180,222)(H2,181,223)(H2,182,224)(H,183,190)(H,186,249)(H,187,246)(H,188,247)(H,189,248)(H,191,250)(H,192,269)(H,193,225)(H,194,251)(H,195,264)(H,196,252)(H,197,253)(H,198,254)(H,199,255)(H,200,256)(H,201,258)(H,202,259)(H,203,265)(H,204,243)(H,205,245)(H,206,260)(H,207,261)(H,208,257)(H,209,266)(H,210,267)(H,211,244)(H,212,262)(H,213,268)(H,214,263)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,272,273)/t93-,94-,103-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,146-/m0/s1		chebi:75436		wikipedia	Gastrin-34;	;kegg	C18187;	;formula	C176H253N43O54S;	;cas	53988-98-0;	;patent	US2010190711	EP2185180	WO2008106775	AU2008303957	KR20100056511;	;pmid	143815	3061841	4116961	7053336	22001226	463490	6783501	20493085	8278633;	;reaxys	18478868
chebi:58669				but-2-enoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(but-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	CC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C25H36N7O17P3S	831.57600	InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1	KFWWCMJSYSSPSK-CITAKDKDSA-J	but-2-enoyl-CoA		chebi:58342		formula	C25H36N7O17P3S
chebi:119059				N-[2-[(2S,5R,6S)-5-[[(2-fluorophenyl)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-1,3-benzodioxole-5-carboxamide		DNUVWNCDCIVCLB-RRMPHLOHSA-N	444.454	C1C[C@H]([C@H](O[C@@H]1CCNC(=O)C2=CC3=C(C=C2)OCO3)CO)NC(=O)C4=CC=CC=C4F	InChI=1S/C23H25FN2O6/c24-17-4-2-1-3-16(17)23(29)26-18-7-6-15(32-21(18)12-27)9-10-25-22(28)14-5-8-19-20(11-14)31-13-30-19/h1-5,8,11,15,18,21,27H,6-7,9-10,12-13H2,(H,25,28)(H,26,29)/t15-,18+,21+/m0/s1	C23H25FN2O6				lincs	LSM-30508;	;formula	C23H25FN2O6
chebi:47024				aldehydo-ribose		aldehydo-ribose	C5H10O5	aldehydo-ribo-pentose	rel-(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal		chebi:33942		beilstein	9914873;	;formula	C5H10O5
chebi:99466				N-[(4R,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		InChI=1S/C27H35N3O5/c1-18-15-30(20(3)31)19(2)17-35-24-12-11-22(28-26(32)13-21-9-7-6-8-10-21)14-23(24)27(33)29(4)16-25(18)34-5/h6-12,14,18-19,25H,13,15-17H2,1-5H3,(H,28,32)/t18-,19+,25-/m0/s1	C27H35N3O5	BBRWISDMGXAAHU-CEYNDMKZSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	481.585		chebi:24995		lincs	LSM-10845;	;formula	C27H35N3O5
chebi:124715				N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide		C28H39N3O6S	545.693	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	UJDQBCQJOGKHTG-DVHCVUMVSA-N	InChI=1S/C28H39N3O6S/c1-19-15-31(20(2)18-32)28(33)14-22-13-23(29-38(34,35)25-10-8-24(36-4)9-11-25)7-12-26(22)37-27(19)17-30(3)16-21-5-6-21/h7-13,19-21,27,29,32H,5-6,14-18H2,1-4H3/t19-,20-,27+/m1/s1		chebi:35358		lincs	LSM-36157;	;formula	C28H39N3O6S
chebi:11392				2'-(5-triphosphoribosyl)-3'-dephospho-CoA		NFWZJXFBUKDGOX-HWCXJHOSSA-N	1059.60900	C26H46N7O26P5S	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS	InChI=1S/C26H46N7O26P5S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-65)9-53-63(47,48)58-61(43,44)52-8-13-17(36)19(24(54-13)33-11-32-15-21(27)30-10-31-22(15)33)56-25-18(37)16(35)12(55-25)7-51-62(45,46)59-64(49,50)57-60(40,41)42/h10-13,16-20,24-25,35-38,65H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,27,30,31)(H2,40,41,42)/t12-,13-,16-,17-,18-,19-,20+,24-,25-/m1/s1	2'-(5-triphospho-alpha-D-ribofuranosyl)adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}		chebi:37096		pmid	11052675;	;formula	C26H46N7O26P5S
chebi:79223				bhas#10		C[C@H](CCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	C15H28O7	(3R,8R)-8-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxynonanoic acid	320.37860	InChI=1S/C15H28O7/c1-9(5-3-4-6-11(16)7-14(19)20)21-15-13(18)8-12(17)10(2)22-15/h9-13,15-18H,3-8H2,1-2H3,(H,19,20)/t9-,10+,11-,12-,13-,15-/m1/s1	3R-hydroxy-8R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-nonanoic acid	WNUSOZJRAZSLBP-AOWZIMASSA-N		chebi:61355	chebi:25384		smid	bhas%2310%0D;	;cas	1355682-49-3;	;pmid	23213209	22239548;	;formula	C15H28O7;	;reaxys	22233403
chebi:105712				4-[1,3-dioxo-3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)amino]propyl]-1-piperazinecarboxylic acid ethyl ester		InChI=1S/C23H29N5O5/c1-2-33-23(32)27-12-10-26(11-13-27)21(30)15-20(29)24-16-7-8-18-17(14-16)22(31)28-9-5-3-4-6-19(28)25-18/h7-8,14H,2-6,9-13,15H2,1H3,(H,24,29)	RUFQRRFSBBTJGT-UHFFFAOYSA-N	455.508	CCOC(=O)N1CCN(CC1)C(=O)CC(=O)NC2=CC3=C(C=C2)N=C4CCCCCN4C3=O	C23H29N5O5				lincs	LSM-17074;	;formula	C23H29N5O5
chebi:110973				1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F	622.720	C32H45F3N4O5	QSYAMXVABCSWEP-OJNHJINQSA-N	InChI=1S/C32H45F3N4O5/c1-21-18-39(22(2)20-40)30(41)27-17-26(37(4)5)14-15-28(27)44-23(3)9-7-8-16-43-29(21)19-38(6)31(42)36-25-12-10-24(11-13-25)32(33,34)35/h10-15,17,21-23,29,40H,7-9,16,18-20H2,1-6H3,(H,36,42)/t21-,22+,23-,29-/m0/s1		chebi:24995		lincs	LSM-22417;	;formula	C32H45F3N4O5
chebi:73858		chebi:74964		1-stearoyl-sn-glycero-3-phosphocholine		InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1	LysoPC(18:0)	1-O-Stearoyl-sn-glycero-3-phosphocholine	C26H54NO7P	(2R)-2-hydroxy-3-(stearoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	LPC(18:0/0:0)	PC(18:0/0:0)	LysoPC(18:0/0:0)	(2R)-2-hydroxy-3-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	PC 18:0/0:0	IHNKQIMGVNPMTC-RUZDIDTESA-N	523.68320	LPC(18:0)	Lysophosphatidylcholine(18:0)	LysoPC 18:0/0:0	1-octadecanoyl-sn-glycero-3-phosphocholine	18:0 LYSO-PC	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C	Lysophosphatidylcholine(18:0/0:0)	LPC 18:0/0:0	1-Stearoyl-glycero-3-phosphocholine		chebi:58168	chebi:64561		hmdb	HMDB10384;	;formula	523.68320	C26H54NO7P;	;lipid_maps_instance	LMGP01050026;	;cas	5655-17-4;	;pmid	22952663	20060459	23729004;	;reaxys	4215476
chebi:97661				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide		C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CN=CC=C5	InChI=1S/C26H31N3O6/c30-15-23-25-21(11-19(34-23)12-24(31)28-14-16-2-1-7-27-13-16)20-10-18(3-4-22(20)35-25)29-26(32)17-5-8-33-9-6-17/h1-4,7,10,13,17,19,21,23,25,30H,5-6,8-9,11-12,14-15H2,(H,28,31)(H,29,32)/t19-,21-,23-,25+/m1/s1	481.542	UAPJRYKULVRBJS-YTAKYCMFSA-N	C26H31N3O6				lincs	LSM-9040;	;formula	C26H31N3O6
chebi:57544				4-(4-deoxy-beta-D-gluc-4-enosyluronate)-D-galacturonate(2-)		OC1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O	LLVVMXFNKAHVEZ-HFKJOTJWSA-L	C12H14O12	InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4+,5+,6+,7+,8-,11?,12-/m0/s1	4-(4-deoxy-beta-D-gluc-4-enosyluronate)-D-galacturonate dianion	350.23240	4-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-D-galactopyranuronate		chebi:28965	chebi:33721		formula	C12H14O12
chebi:110738				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		468.546	C25H32N4O5	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CN=CC=C3	GCQIYZLQWHNMPN-DGGJZMOXSA-N	InChI=1S/C25H32N4O5/c1-16-13-29(24(31)19-7-6-10-26-12-19)17(2)15-34-22-11-20(27-18(3)30)8-9-21(22)25(32)28(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23+/m1/s1		chebi:24995		lincs	LSM-22182;	;formula	C25H32N4O5
chebi:64243				monosodium L-glutamate		Natrium L-hydrogenglutamat	Sodium L-glutamate	Glutammato monosodico	sodium (2S)-2-ammoniopentanedioate	sodium (2S)-2-azaniumylpentanedioate	Sodium hydrogen glutamate	InChI=1S/C5H9NO4.Na/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+1/p-1/t3-;/m0./s1	Monosodium glutamate	C5H8NNaO4	MSG	Sodium glutamate	L(+) Sodium glutamate	Glutamate monosodium salt	Monosodioglutammato	169.11110	Natriumglutaminat	LPUQAYUQRXPFSQ-DFWYDOINSA-M	Glutamate Sodium	Glutamic acid, monosodium salt	[Na+].[NH3+][C@@H](CCC([O-])=O)C([O-])=O		chebi:64220		cas	142-47-2;	;wikipedia	Monosodium_glutamate;	;pmid	22104770	22248457	22222358	22204889	22008743	22415589	21054690	22245354	21925279	22154980	22286833	22293291	22307498	22223845	22346139;	;formula	C5H8NNaO4;	;reaxys	17456768
chebi:30613		chebi:24256	chebi:14311		glucarate(2-)		glucarate		chebi:48914		formula	
chebi:115440				N-[(4S,7S,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3	C24H35N3O5	445.553	OTCOGNWSMBTRMR-PONJGIIJSA-N	InChI=1S/C24H35N3O5/c1-15-12-27(23(29)10-18-6-7-18)16(2)14-32-21-9-8-19(25-17(3)28)11-20(21)24(30)26(4)13-22(15)31-5/h8-9,11,15-16,18,22H,6-7,10,12-14H2,1-5H3,(H,25,28)/t15-,16-,22+/m0/s1		chebi:24995		lincs	LSM-26897;	;formula	C24H35N3O5
chebi:70014				comazaphilone E		C22H24O8	VWYGBXGOGQHZHM-JBAXFHHXSA-N	InChI=1S/C22H24O8/c1-5-6-13-8-12-9-16(22(3,27)20(25)14(12)10-29-13)30-21(26)17-11(2)7-15(23)18(24)19(17)28-4/h5-8,16,23-24,27H,9-10H2,1-4H3/b6-5+/t16-,22-/m1/s1	COc1c(O)c(O)cc(C)c1C(=O)O[C@@H]1CC2=C(COC(\\C=C\\C)=C2)C(=O)[C@]1(C)O	416.42120	rel-(6R,7R)-7-hydroxy-7-methyl-8-oxo-3-[(1E)-prop-1-en-1-yl]-5,6,7,8-tetrahydro-1H-isochromen-6-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate		chebi:35618	chebi:36054	chebi:26878		reaxys	21312867;	;formula	C22H24O8;	;pmid	21226488
chebi:133650				florpyrauxifen		XFZUQTKDBCOXPP-UHFFFAOYSA-N	4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-2-pyridinecarboxylic acid	XDE-848	InChI=1S/C13H8Cl2F2N2O3/c1-22-12-5(14)3-2-4(7(12)16)10-8(17)9(18)6(15)11(19-10)13(20)21/h2-3H,1H3,(H2,18,19)(H,20,21)	4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropicolinic acid	XR-848	florpyrauxifene	N1=C(C(=C(C(=C1C(=O)O)Cl)N)F)C2=CC=C(C(=C2F)OC)Cl	C13H8Cl2F2N2O3	4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxylic acid	349.117		chebi:35618	chebi:26420		pesticides	florpyrauxifen;	;formula	C13H8Cl2F2N2O3;	;cas	943832-81-3;	;patent	US2014274704	US2007179060;	;reaxys	11450663;	;pmid	26321602
chebi:81719				Ethylendiamine dihydroiodide		C2H10I2N2	IWNWLPUNKAYUAW-UHFFFAOYSA-N	EDDI	I.I.NCCN	315.92310	InChI=1S/C2H8N2.2HI/c3-1-2-4;;/h1-4H2;2*1H				cas	5700-49-2;	;kegg	C18382;	;formula	C2H10I2N2
chebi:83772				(R)-napropamide		CCN(CC)C(=O)[C@@H](C)Oc1cccc2ccccc12	InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3/t13-/m1/s1	(R)-Devrinol	271.35410	WXZVAROIGSFCFJ-CYBMUJFWSA-N	(-)-Napropamide	napropamide-M	C17H21NO2	D-Napropamide	(2R)-N,N-diethyl-2-(naphthalen-1-yloxy)propanamide		chebi:83771		cas	41643-35-0;	;reaxys	26671113;	;formula	C17H21NO2
chebi:5292		chebi:42670		geldanamycin		560.63590	(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate	C29H40N2O9	InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1	QTQAWLPCGQOSGP-KSRBKZBZSA-N	GELDANAMYCIN	CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\\C(C)=C\\C=C/[C@H](OC)[C@@H](OC(N)=O)\\C(C)=C\\[C@H](C)[C@H]1O)C2=O	Geldanamycin		chebi:22565	chebi:23003	chebi:132124		wikipedia	Geldanamycin;	;pdbechem	GDM;	;kegg	C11222;	;formula	C29H40N2O9;	;cas	30562-34-6;	;pmid	22050565	22215907	22136518	21983172	21985437	22138446	22277058	22361388;	;knapsack	C00018795;	;reaxys	14205884
chebi:130002				N-[[(4S,5S)-8-(3-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide		497.609	RFBFKJWIMZCTJL-HOOSLVGPSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C(=O)C4CC4)[C@H](C)CO	InChI=1S/C26H31N3O5S/c1-17-14-29(18(2)16-30)35(32,33)25-10-9-22(21-6-4-5-19(11-21)13-27)12-23(25)34-24(17)15-28(3)26(31)20-7-8-20/h4-6,9-12,17-18,20,24,30H,7-8,14-16H2,1-3H3/t17-,18+,24+/m0/s1	C26H31N3O5S		chebi:18379		lincs	LSM-41553;	;formula	C26H31N3O5S
chebi:91883				N6-[2-[5-(diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine		InChI=1S/C24H35N7/c1-6-31(7-2)12-8-9-16(3)27-24-28-18(5)14-23(30-24)29-19-10-11-22-20(15-19)21(25)13-17(4)26-22/h10-11,13-16H,6-9,12H2,1-5H3,(H2,25,26)(H2,27,28,29,30)	DEFBCZWQLILOJF-UHFFFAOYSA-N	421.583	C24H35N7	CCN(CC)CCCC(C)NC1=NC(=CC(=N1)NC2=CC3=C(C=C2)N=C(C=C3N)C)C				lincs	LSM-1818;	;formula	C24H35N7
chebi:130637				3-cyclohexyl-1-[[(2S,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C25H40N4O4	LUEDFXFVYWVEMN-KGVIQGDOSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	460.610	InChI=1S/C25H40N4O4/c1-17-14-29(18(2)16-30)24(31)20-12-9-13-21(27(3)4)23(20)33-22(17)15-28(5)25(32)26-19-10-7-6-8-11-19/h9,12-13,17-19,22,30H,6-8,10-11,14-16H2,1-5H3,(H,26,32)/t17-,18+,22-/m1/s1		chebi:23665		lincs	LSM-42186;	;formula	C25H40N4O4
chebi:7794				phosphate monoester		phosphate monoester (0)	orthophosphoric monoesters	OP(O)(=O)O[*]	phosphoric acid monoester	phosphate monoesters	H2O4PR	Orthophosphoric monoester				kegg	C01153;	;metacyc	Orthophosphoric-Monoesters;	;formula	H2O4PR
chebi:110320				2-[(1R,3S,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C25H29N3O5	451.516	C1CC1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5	TUZKBHQBMODFEV-YCYVKTGYSA-N	InChI=1S/C25H29N3O5/c29-14-22-24-20(11-18(32-22)12-23(30)26-13-15-6-7-15)19-10-17(8-9-21(19)33-24)28-25(31)27-16-4-2-1-3-5-16/h1-5,8-10,15,18,20,22,24,29H,6-7,11-14H2,(H,26,30)(H2,27,28,31)/t18-,20-,22+,24+/m0/s1				lincs	LSM-21769;	;formula	C25H29N3O5
chebi:18451				neoisomenthol		NOOLISFMXDJSKH-OPRDCNLKSA-N	rel-(1R,2R,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol	(1alpha,2alpha,5alpha)-5-methyl-2-(1-methylethyl)cyclohexanol	iso-neomenthol	cis-1,3,cis-1,4-menthol	CC(C)[C@H]1CC[C@@H](C)C[C@H]1O	InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10-/m1/s1	C10H20O	156.26520		chebi:25187		cas	491-02-1;	;formula	C10H20O
chebi:114225				6-methoxy-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine		COC1=NN2C(=NN=C2C3=CC=CC=C3)C=C1	C12H10N4O	226.234	ZKAUQAJMTRMCCA-UHFFFAOYSA-N	InChI=1S/C12H10N4O/c1-17-11-8-7-10-13-14-12(16(10)15-11)9-5-3-2-4-6-9/h2-8H,1H3				lincs	LSM-25686;	;formula	C12H10N4O
chebi:84045				dihydroresveratrol sulfate		dihydroresveratrol sulfates	dihydroresveratrol-sulfates	310.32200	C14H14O6S	dihydroresveratrol-sulfate		chebi:25704		formula	C14H14O6S
chebi:77538				(21Z,24Z,27Z,30Z)-hexatriacontatetraenoic acid		528.89220	21Z,24Z,27Z,30Z-hexatriacontatetraenoic acid	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCCC(O)=O	all-cis-hexatriaconta-21,24,27,30-tetraenoic acid	(21Z,24Z,27Z,30Z)-hexatriaconta-21,24,27,30-tetraenoic acid	PEMVOZOAPAFWKW-DOFZRALJSA-N	36:4n6	C36H64O2	36:4(21Z,24Z,27Z,30Z)	InChI=1S/C36H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-35H2,1H3,(H,37,38)/b7-6-,10-9-,13-12-,16-15-	36:4(omega6)		chebi:27283	chebi:36009	chebi:78935		formula	C36H64O2;	;lipid_maps_instance	LMFA01030829
chebi:81482				Methylenedioxycinnamic acid		InChI=1S/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12)/b4-2+	192.16810	QFQYZMGOKIROEC-DUXPYHPUSA-N	OC(=O)\\C=C\\c1ccc2OCOc2c1	C10H8O4	MDCA		chebi:24689		kegg	C18077;	;formula	C10H8O4
chebi:114827				N-(3-methoxyphenyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide		C23H19N3O4	HZZGBUKOGHGEBN-UHFFFAOYSA-N	InChI=1S/C23H19N3O4/c1-28-17-12-10-15(11-13-17)21-25-23(30-26-21)20-9-4-3-8-19(20)22(27)24-16-6-5-7-18(14-16)29-2/h3-14H,1-2H3,(H,24,27)	401.416	COC1=CC=C(C=C1)C2=NOC(=N2)C3=CC=CC=C3C(=O)NC4=CC(=CC=C4)OC		chebi:22702		lincs	LSM-26289;	;formula	C23H19N3O4
chebi:109491				3-(3,5-dimethylanilino)-5-(2-furanyl)-1-cyclohex-2-enone		GOTWOIBOGABBNR-UHFFFAOYSA-N	InChI=1S/C18H19NO2/c1-12-6-13(2)8-15(7-12)19-16-9-14(10-17(20)11-16)18-4-3-5-21-18/h3-8,11,14,19H,9-10H2,1-2H3	C18H19NO2	281.350	CC1=CC(=CC(=C1)NC2=CC(=O)CC(C2)C3=CC=CO3)C				lincs	LSM-20889;	;formula	C18H19NO2
chebi:53668				3-bromo-L-tyrosine		C9H10BrNO3	InChI=1S/C9H10BrNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1	3-bromotyrosine	N[C@@H](Cc1ccc(O)c(Br)c1)C(O)=O	260.08500	3-Bromo-L-tyrosine	HGWOSUKIFQMEIF-ZETCQYMHSA-N	BrY		chebi:83822	chebi:22930		beilstein	3204809;	;pmid	15589368	22836678;	;formula	C9H10BrNO3
chebi:116301				N-(5-acetyl-4-methyl-2-thiazolyl)-4-tert-butylbenzamide		316.420	C17H20N2O2S	KEZFFKVTGGRQMP-UHFFFAOYSA-N	CC1=C(SC(=N1)NC(=O)C2=CC=C(C=C2)C(C)(C)C)C(=O)C	InChI=1S/C17H20N2O2S/c1-10-14(11(2)20)22-16(18-10)19-15(21)12-6-8-13(9-7-12)17(3,4)5/h6-9H,1-5H3,(H,18,19,21)		chebi:22702		lincs	LSM-27756;	;formula	C17H20N2O2S
chebi:120566				5,5-dimethyl-2-[3-(4-methylanilino)-1-oxoprop-2-enyl]cyclohexane-1,3-dione		CC1=CC=C(C=C1)NC=CC(=O)C2C(=O)CC(CC2=O)(C)C	299.365	C18H21NO3	WLZFCGHZFXJZHX-UHFFFAOYSA-N	InChI=1S/C18H21NO3/c1-12-4-6-13(7-5-12)19-9-8-14(20)17-15(21)10-18(2,3)11-16(17)22/h4-9,17,19H,10-11H2,1-3H3				lincs	LSM-32009;	;formula	C18H21NO3
chebi:32053				prilocaine hydrochloride		alpha-propylamine-2-methyl-propionanilide hydrochloride	[Cl-].CCC[NH2+]C(C)C(=O)Nc1ccccc1C	prilocaine HCl	N-(2-methylphenyl)-N(2)-propylalaninamide hydrochloride	2-(propylamino)-o-propionotoluidide hydrochloride	256.77200	BJPJNTKRKALCPP-UHFFFAOYSA-N	propitocaine hydrochloride	2-(propylamino)-o-propionotoluidide monohydrochloride	InChI=1S/C13H20N2O.ClH/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2;/h5-8,11,14H,4,9H2,1-3H3,(H,15,16);1H	Citanest	C13H21ClN2O	N-{1-[(2-methylphenyl)amino]-1-oxopropan-2-yl}propan-1-aminium chloride	Xylonest				kegg	D01243;	;formula	C13H21ClN2O;	;cas	1786-81-8;	;patent	US2009036539;	;pmid	18331309	5726750	17583875	5219010	20031290	21668284	21369439	20835569;	;reaxys	6541935
chebi:124421				N-[(2R,3R,6R)-6-[2-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(3-pyridinyl)acetamide		431.486	LEDFMEUSPBTDMF-KURKYZTESA-N	CC1=C(C(=NO1)C)NC(=O)NCC[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)CC3=CN=CC=C3	C21H29N5O5	InChI=1S/C21H29N5O5/c1-13-20(14(2)31-26-13)25-21(29)23-9-7-16-5-6-17(18(12-27)30-16)24-19(28)10-15-4-3-8-22-11-15/h3-4,8,11,16-18,27H,5-7,9-10,12H2,1-2H3,(H,24,28)(H2,23,25,29)/t16-,17-,18+/m1/s1				lincs	LSM-35863;	;formula	C21H29N5O5
chebi:106344				1-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		InChI=1S/C23H30BrN3O6S/c1-15-12-27(16(2)14-28)34(30,31)22-10-9-17(24)11-20(22)33-21(15)13-26(3)23(29)25-18-7-5-6-8-19(18)32-4/h5-11,15-16,21,28H,12-14H2,1-4H3,(H,25,29)/t15-,16+,21-/m0/s1	HYQDYNVKVXEYDN-MRUHUIDDSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)C(=O)NC3=CC=CC=C3OC)[C@H](C)CO	C23H30BrN3O6S	556.471				lincs	LSM-17704;	;formula	C23H30BrN3O6S
chebi:566836				3-fluorobenzenaminium				chebi:35267		
chebi:124530				N-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	InChI=1S/C28H31FN4O6S/c1-18-15-33(19(2)17-34)28(36)24-14-22(31-27(35)20-10-12-30-13-11-20)6-9-25(24)39-26(18)16-32(3)40(37,38)23-7-4-21(29)5-8-23/h4-14,18-19,26,34H,15-17H2,1-3H3,(H,31,35)/t18-,19-,26+/m0/s1	SQBTVDLOUYEYHC-LZJCXSABSA-N	C28H31FN4O6S	570.634		chebi:35358		lincs	LSM-35972;	;formula	C28H31FN4O6S
chebi:75095		chebi:3683		chrysin		5,7-Dihydroxyflavone	InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H	RTIXKCRFFJGDFG-UHFFFAOYSA-N	254.23750	5,7-Dihydroxy-2-phenyl-4H-benzo(b)pyran-4-one	5,7-dihydroxy-2-phenylchromen-4-one	5,7-Dihydroxy-2-phenyl-4H-1-benzopyran-4-one	Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1	C15H10O4		chebi:52267		wikipedia	Chrysin;	;lincs	LSM-6566;	;kegg	C10028;	;formula	C15H10O4;	;lipid_maps_instance	LMPK12110189;	;beilstein	233276;	;pdbechem	57D;	;knapsack	C00003794;	;reaxys	233276;	;cas	480-40-0;	;hmdb	HMDB36619;	;metacyc	CPD-8184;	;pmid	23744338	23962900	23296950	23104078	23194824	23536316	23357962	23636231	23888052	1772594	23945741	22864849	21544919	23125118	22991264	23468207	23256457
chebi:48376				carbamimidic acid		HO-C(=NH)-NH2	60.05534	H2N-C(=NH)-OH	carbamimic acid	carbonamidimidic acid	isourea	pseudourea	H2N-C(OH)=NH	Isoharnstoff	CH4N2O	NC(O)=N	XSQUKJJJFZCRTK-UHFFFAOYSA-N	carbamimidic acid	InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)				cas	4744-36-9;	;beilstein	773698;	;formula	CH4N2O
chebi:57980				L-histidinol phosphate(1-)		(2S)-2-azaniumyl-3-(1H-imidazol-4-yl)propyl phosphate	L-histidinol phosphate	[NH3+][C@H](COP([O-])([O-])=O)Cc1c[nH]cn1	L-histidinol phosphate anion	CWNDERHTHMWBSI-YFKPBYRVSA-M	C6H11N3O4P	220.14300	InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/p-1/t5-/m0/s1				formula	C6H11N3O4P
chebi:61406				trans-dec-2-enoyl-CoA(4-)		InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b11-10+/t20-,24-,25-,26+,30-/m1/s1	915.73600	trans-dec-2-enoyl-CoA tetraanion	C31H48N7O17P3S	CCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	trans-2,3-didehydroacyl-CoA (C10)(4-)	trans-2-decenoyl-coenzyme A tetraanion	MGNBGCRQQFMNBM-YJHHLLFWSA-J	(2E)-decenoyl-CoA		chebi:90546	chebi:58856		metacyc	T2-DECENOYL-COA;	;formula	C31H48N7O17P3S
chebi:87096				lipid A 1,4'-bis(2-aminoethyl diphosphate)(3-)		2042.44570	lipid A 1,4'-bis(2-aminoethyl diphosphate)	InChI=1S/C98H190N4O31P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-88(109)125-82(66-60-54-48-42-35-29-23-17-11-5)76-90(111)129-96-92(102-86(107)75-81(65-59-53-47-41-34-28-22-16-10-4)124-87(108)67-61-55-49-43-36-30-24-18-12-6)97(126-83(77-103)94(96)130-136(117,118)132-134(113,114)122-71-69-99)121-78-84-93(112)95(128-89(110)74-80(105)64-58-52-46-40-33-27-21-15-9-3)91(98(127-84)131-137(119,120)133-135(115,116)123-72-70-100)101-85(106)73-79(104)63-57-51-45-39-32-26-20-14-8-2/h79-84,91-98,103-105,112H,7-78,99-100H2,1-6H3,(H,101,106)(H,102,107)(H,113,114)(H,115,116)(H,117,118)(H,119,120)/p-2/t79-,80-,81-,82-,83-,84-,91-,92-,93-,94-,95-,96-,97-,98-/m1/s1	C98H188N4O31P4	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP([O-])(=O)OP([O-])(=O)OCC[NH3+]	DLIPKPGPWQYBIG-QCNFZHBJSA-L		chebi:60086		metacyc	Lipid-A-1-4prime-2-aminoethyl-PP;	;formula	C98H188N4O31P4
chebi:126085				1-[(1R)-1'-benzoyl-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-cyclopropylethanone		459.538	ZGXNZUXYZONEJW-QFIPXVFZSA-N	C27H29N3O4	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)C(=O)C5=CC=CC=C5)C(=O)CC6CC6)CO	InChI=1S/C27H29N3O4/c1-34-19-9-10-20-21(12-19)28-25-22(13-31)30(23(32)11-17-7-8-17)16-27(24(20)25)14-29(15-27)26(33)18-5-3-2-4-6-18/h2-6,9-10,12,17,22,28,31H,7-8,11,13-16H2,1H3/t22-/m0/s1				lincs	LSM-37652;	;formula	C27H29N3O4
chebi:16330		chebi:793	chebi:19175	chebi:41876	chebi:11342	chebi:11341		17beta-hydroxy-5alpha-androstan-3-one		DHT	17beta-hydroxy-3-oxo-5alpha-androstanone	Stanolone	17beta-Hydroxy-5alpha-androstan-3-one	Androstanolone	androstanolona	5alpha-dihydrotestosterone	dihydrotestosterone	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1	NVKAWKQGWWIWPM-ABEVXSGRSA-N	17beta-Hydroxyandrostan-3-one	290.44030	[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2	4,5alpha-dihydrotestosterone	5alpha-Dihydrotestosterone	17beta-hydroxyandrostan-3-one	5alpha-DHT	17beta-hydroxy-5alpha-androstan-3-one	androstanolonum	C19H30O2	Dihydrotestosteron	DIHYDROTESTOSTERONE	androstanolone		chebi:85278	chebi:47788		wikipedia	Dihydrotestosterone;	;pdbechem	DHT;	;kegg	C03917	D07456;	;hmdb	HMDB02961;	;formula	C19H30O2;	;lipid_maps_instance	LMST02020042;	;cas	521-18-6;	;drugbank	DB02901;	;metacyc	17-BETA-HYDROXY-5ALPHA-ANDROSTAN-3-O;	;pmid	15811352	18076420	15251265
chebi:114345				LSM-25805		InChI=1S/C22H22N2O2S/c1-11(2)16-14-9-10-15(16)18-17(14)20(25)24(21(18)26)22-23-19(12(3)27-22)13-7-5-4-6-8-13/h4-8,14-15,17-18H,9-10H2,1-3H3	C22H22N2O2S	378.489	ONPLRFHNPZGXQL-UHFFFAOYSA-N	CC1=C(N=C(S1)N2C(=O)C3C4CCC(C3C2=O)C4=C(C)C)C5=CC=CC=C5				lincs	LSM-25805;	;formula	C22H22N2O2S
chebi:96518				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		430.545	InChI=1S/C22H34N6O3/c1-17-12-27(18(2)15-29)22(30)5-4-10-28-20(11-24-25-28)16-31-21(17)14-26(3)13-19-6-8-23-9-7-19/h6-9,11,17-18,21,29H,4-5,10,12-16H2,1-3H3/t17-,18+,21-/m1/s1	NJZPXWDDBMYIMJ-LVCYWYKZSA-N	C22H34N6O3	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO		chebi:24995		lincs	LSM-7897;	;formula	C22H34N6O3
chebi:81076				Soyasapogenol C		CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C=C1	VNGUCOGHCJHFID-FLZFTVBESA-N	InChI=1S/C30H48O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,14-15,21-24,31-32H,9-13,16-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1	Sapogenol C	C30H48O2	440.70090				cas	595-14-2;	;kegg	C17422;	;formula	C30H48O2
chebi:128759				[(1S)-7-methoxy-9-methyl-1'-(4-oxanylmethyl)-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		385.501	DRWNTKOQDOWYNX-GOSISDBHSA-N	C22H31N3O3	InChI=1S/C22H31N3O3/c1-24-19-9-16(27-2)3-4-17(19)20-21(24)18(11-26)23-12-22(20)13-25(14-22)10-15-5-7-28-8-6-15/h3-4,9,15,18,23,26H,5-8,10-14H2,1-2H3/t18-/m1/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](NCC34CN(C4)CC5CCOCC5)CO				lincs	LSM-40312;	;formula	C22H31N3O3
chebi:62718				Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t20:0/24:0)		C62H121NO25P2	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC	1342.56340	(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate	1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)icosyl hydrogen phosphate]	LLQPKLPCZUDLIA-JPCXLDSXSA-N	InChI=1S/C62H121NO25P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-45(65)63-42(46(66)43(64)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)40-83-89(79,80)88-61-57(77)53(73)52(72)56(76)60(61)86-62-58(78)48(68)47(67)44(85-62)41-84-90(81,82)87-59-54(74)50(70)49(69)51(71)55(59)75/h42-44,46-62,64,66-78H,3-41H2,1-2H3,(H,63,65)(H,79,80)(H,81,82)/t42-,43?,44+,46-,47+,48-,49-,50-,51+,52+,53+,54+,55+,56-,57+,58-,59-,60+,61+,62?/m0/s1		chebi:65006		formula	C62H121NO25P2
chebi:82884		chebi:132000		N-acylhexadecasphingosine		C17H32NO3R	N-acylhexadecasphing-4-enine	C16-ceramide	hexadecaceramide	CCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC([*])=O		chebi:17761		formula	C17H32NO3R
chebi:39073				6-carboxyfluorescein		OC(=O)c1ccc2C(=O)OC3(c4ccc(O)cc4Oc4cc(O)ccc34)c2c1	3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid	Spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-6-carboxylic acid, 3',6'-dihydroxy-3-oxo-	InChI=1S/C21H12O7/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21/h1-9,22-23H,(H,24,25)	C21H12O7	376.31578	BZTDTCNHAFUJOG-UHFFFAOYSA-N		chebi:25384		beilstein	54341;	;cas	3301-79-9;	;formula	C21H12O7
chebi:97908				(5S,6R,9R)-5-methoxy-N-(2-methoxyphenyl)-3,6,9-trimethyl-2-oxo-14-(pyrazine-2-carbonylamino)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		576.645	ZWXQWYOEWBGKMN-SEXOINJZSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC=CC=C4OC	InChI=1S/C30H36N6O6/c1-19-16-36(30(39)34-23-8-6-7-9-25(23)40-4)20(2)18-42-26-14-21(33-28(37)24-15-31-12-13-32-24)10-11-22(26)29(38)35(3)17-27(19)41-5/h6-15,19-20,27H,16-18H2,1-5H3,(H,33,37)(H,34,39)/t19-,20-,27-/m1/s1	C30H36N6O6		chebi:24995		lincs	LSM-9287;	;formula	C30H36N6O6
chebi:108775				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3CCCCC3)[C@@H](C)CO	530.744	XTYMFXBEGHIJAG-UXWDXCIHSA-N	InChI=1S/C30H50N4O4/c1-22-18-34(23(2)21-35)30(37)17-25-16-26(31-29(36)12-9-15-32(3)4)13-14-27(25)38-28(22)20-33(5)19-24-10-7-6-8-11-24/h13-14,16,22-24,28,35H,6-12,15,17-21H2,1-5H3,(H,31,36)/t22-,23-,28+/m0/s1	C30H50N4O4				lincs	LSM-20174;	;formula	C30H50N4O4
chebi:7822				oxaprozin		OFPXSFXSNFPTHF-UHFFFAOYSA-N	Duraprox	293.31660	C18H15NO3	oxaprozinum	Walix	oxaprozine	Danoprox	3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid	oxaprozin	Daypro	InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)	Dayrun	OC(=O)CCc1nc(-c2ccccc2)c(o1)-c1ccccc1	Deflam	oxaprozina		chebi:25384		wikipedia	Oxaprozin;	;lincs	LSM-2553;	;kegg	C07356	D00463;	;hmdb	HMDB15126;	;formula	C18H15NO3;	;drugbank	DB00991;	;cas	21256-18-8;	;patent	GB1206403	WO2007082542	FR2001036	US3578671;	;pmid	6432657	19338579	6863578	19672323	6611288	1617910	23865335	9459947	385873	20206429	1603605;	;reaxys	1083168
chebi:115782				N-[(5R,6R,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C27H34FN3O5	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C	KOWUZEVVBMMFIA-GGUMNFRJSA-N	499.575	InChI=1S/C27H34FN3O5/c1-6-25(32)29-19-11-12-21-23(13-19)36-16-18(3)31(27(34)20-9-7-8-10-22(20)28)14-17(2)24(35-5)15-30(4)26(21)33/h7-13,17-18,24H,6,14-16H2,1-5H3,(H,29,32)/t17-,18-,24+/m1/s1		chebi:24995		lincs	LSM-27239;	;formula	C27H34FN3O5
chebi:121504				1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-(3-methoxypropyl)thiourea		COCCCNC(=S)NCCCNC1=NC2=CC3=C(C=C2C=C1C#N)OCO3	ODSGMEMXLCTXCA-UHFFFAOYSA-N	401.484	InChI=1S/C19H23N5O3S/c1-25-7-3-6-23-19(28)22-5-2-4-21-18-14(11-20)8-13-9-16-17(27-12-26-16)10-15(13)24-18/h8-10H,2-7,12H2,1H3,(H,21,24)(H2,22,23,28)	C19H23N5O3S				lincs	LSM-32947;	;formula	C19H23N5O3S
chebi:37199				dichloro(triphenyl)bismuthorane		InChI=1S/3C6H5.Bi.2ClH/c3*1-2-4-6-5-3-1;;;/h3*1-5H;;2*1H/q;;;+2;;/p-2	(C6H5)3BiCl2	QWMMHFXTVYRMTO-UHFFFAOYSA-L	Cl[Bi](Cl)(c1ccccc1)(c1ccccc1)c1ccccc1	C18H15BiCl2	dichlorotris(phenyl)bismuth	dichloro(triphenyl)-lambda(5)-bismuthane	dichlorotriphenylbismuth	511.19748	triphenylbismuth dichloride	dichloro(triphenyl)bismuthorane				beilstein	3770170	4190295;	;cas	594-30-9;	;gmelin	191406;	;formula	C18H15BiCl2
chebi:47808				(R)-sulforaphane		1-isothiocyanato-4-[(R)-methylsulfinyl]butane	4-Methylsulfinylbutyl isothiocyanate	L-Sulforaphane	SUVMJBTUFCVSAD-SNVBAGLBSA-N	4-isothiocyanatobutyl methyl (R)-sulfoxide	C6H11NOS2	(R)-1-isothiocyanato-4-(methylsulfinyl)butane	C[S@@](=O)CCCCN=C=S	InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m1/s1	177.28968		chebi:47807		beilstein	1723238;	;cas	142825-10-3;	;formula	C6H11NOS2
chebi:62507				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc		alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose	Lewis y tetrasaccharide	Lewis Y	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-D-glucosamine	Le(y)	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc	C26H45NO19	InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)45-21-11(27-8(3)30)23(39)42-10(5-29)20(21)44-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23?,24-,25-,26-/m0/s1	Lewis y antigen	Fucalpha1-2Galbeta1-4(Fucalpha1-3)GlcNAc	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose	(Gal)1 (GlcNAc)1 (LFuc)2	Le(y) tetrasaccharide	SRHNADOZAAWYLV-VIXGDSECSA-N	675.63080				kegg	G00256;	;pmid	19901987	21542140	6083446	6208947	15388363	23724317;	;formula	C26H45NO19;	;reaxys	9892153
chebi:11041				(S)-3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid		InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/t4-/m0/s1	156.13930	HEXMLHKQVUFYME-BYPYZUCNSA-N	3-[(5S)-4-oxo-4,5-dihydro-1H-imidazol-5-yl]propanoic acid	C6H8N2O3	OC(=O)CC[C@@H]1NC=NC1=O				formula	C6H8N2O3
chebi:78674				(E,E)-1-bromo-2,5-bis-(4-hydroxystyryl)benzene		C22H17BrO2	Oc1ccc(\\C=C\\c2ccc(\\C=C\\c3ccc(O)cc3)c(Br)c2)cc1	K-114	trans,trans-1-bromo-2,5-bis-(4-hydroxystyryl)benzene	393.27300	InChI=1S/C22H17BrO2/c23-22-15-18(2-1-16-5-11-20(24)12-6-16)4-10-19(22)9-3-17-7-13-21(25)14-8-17/h1-15,24-25H/b2-1+,9-3+	OXPHQQMZTXMEGO-RJTULKDBSA-N	4,4'-[(2-bromo-1,4-phenylene)di(E)ethene-2,1-diyl]diphenol	K114				reaxys	8861574;	;formula	C22H17BrO2;	;pmid	24552157	12950445
chebi:77814				(R)-tetrindole		C20H26N2	(R)-(-)-tetrindole	AUXCHYJDVJZEPG-GOSISDBHSA-N	(3aR)-8-cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole	InChI=1S/C20H26N2/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18/h9-10,13-14,18,21H,1-8,11-12H2/t18-/m1/s1	294.43380	C1CCC(CC1)c1ccc2n3CCN[C@@H]4CCCc(c34)c2c1		chebi:77813		reaxys	7415486;	;formula	C20H26N2
chebi:114727				N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]-1-isoindolyl]-2-thiophenecarboxamide		C25H20N4O3S	COC1=CC=C(C=C1)CCNC(=O)C(=C2C3=CC=CC=C3C(=N2)NC(=O)C4=CC=CS4)C#N	456.518	VCCGQFJXGMRRHV-UHFFFAOYSA-N	InChI=1S/C25H20N4O3S/c1-32-17-10-8-16(9-11-17)12-13-27-24(30)20(15-26)22-18-5-2-3-6-19(18)23(28-22)29-25(31)21-7-4-14-33-21/h2-11,14H,12-13H2,1H3,(H,27,30)(H,28,29,31)				lincs	LSM-26189;	;formula	C25H20N4O3S
chebi:121519				1-methyl-5-(1-naphthalenyloxy)-4-nitroimidazole		C14H11N3O3	InChI=1S/C14H11N3O3/c1-16-9-15-13(17(18)19)14(16)20-12-8-4-6-10-5-2-3-7-11(10)12/h2-9H,1H3	DWMKFHNGYSTTPN-UHFFFAOYSA-N	CN1C=NC(=C1OC2=CC=CC3=CC=CC=C32)[N+](=O)[O-]	269.256		chebi:35618		lincs	LSM-32962;	;formula	C14H11N3O3
chebi:132301				1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine(1-)		807.152	C18:0 sulfatide(1-)	GQQZXRPXBDJABR-BDZNYNMQSA-M	1-(3-O-sulfo-beta-D-galactosyl)-N-octadecanoylsphing-4-enine	(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 3-O-sulfonato-beta-D-galactopyranoside	C(=C/CCCCCCCCCCCCC)\\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS([O-])(=O)=O)O	1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphing-4-enine(1-)	C42H80NO11S	1-(3-O-sulfo-beta-D-galactosyl)-N-octadecanoylsphingosine(1-)	InChI=1S/C42H81NO11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-52-42-40(48)41(54-55(49,50)51)39(47)37(33-44)53-42/h29,31,35-37,39-42,44-45,47-48H,3-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/p-1/b31-29+/t35-,36+,37+,39-,40+,41-,42+/m0/s1		chebi:75956		pmid	12833155;	;formula	C42H80NO11S
chebi:77712				xanthoaphin(1-)		xanthoaphin	(1R,3R,3aS,4aS,8R,10R,10aS,11aS)-4a,11a,14-trihydroxy-1,3,8,10-tetramethyl-6,13-dioxo-3,3a,5,6,8,10,10a,11a,12,13-decahydro-1H,4aH-2,4,9,11-tetraoxadibenzo[bc,kl]coronen-7-olate	C[C@H]1O[C@H](C)c2c(O)c3C(=O)C[C@]4(O)O[C@@H]5[C@@H](C)O[C@H](C)c6c([O-])c7C(=O)C[C@]8(O)O[C@H]1c2c1c8c7c(c56)c4c31	InChI=1S/C30H26O10/c1-7-13-21-19-17-15(25(13)33)11(31)5-30(36)24(17)20-18-16(26(34)14-8(2)38-10(4)28(40-30)22(14)20)12(32)6-29(35,23(18)19)39-27(21)9(3)37-7/h7-10,27-28,33-36H,5-6H2,1-4H3/p-1/t7-,8-,9-,10-,27-,28-,29+,30+/m1/s1	C30H25O10	HNUPXDLGAHSVEQ-YSPTYUJLSA-M	545.51400				formula	C30H25O10
chebi:79867				4-Pregnene-16alpha,21-diol-3,20-dione		C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@@H]2C(=O)CO	XSQXOTFDJSEPRD-ROVFHEEESA-N	C21H30O4	16alpha,21-Dihydroxypregn-4-ene-3,20-dione	InChI=1S/C21H30O4/c1-20-7-5-13(23)9-12(20)3-4-14-15(20)6-8-21(2)16(14)10-17(24)19(21)18(25)11-22/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15+,16+,17-,19-,20+,21+/m1/s1	346.46050				kegg	C15365;	;formula	C21H30O4
chebi:126130				1-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C)[C@@H](C)CO	C22H36N4O4	VNWGQZGENSFMNJ-FTRWYGJKSA-N	InChI=1S/C22H36N4O4/c1-14(2)23-22(29)24-18-7-8-19-17(9-18)10-21(28)26(16(4)13-27)11-15(3)20(30-19)12-25(5)6/h7-9,14-16,20,27H,10-13H2,1-6H3,(H2,23,24,29)/t15-,16-,20-/m0/s1	420.546		chebi:35618		lincs	LSM-37697;	;formula	C22H36N4O4
chebi:63213				TCEP		3,3',3''-phosphinidynetrispropanoic acid	3,3',3"-phosphanetriyltripropanoic acid	tris(2-carboxyethyl)phosphine	C9H15O6P	250.18560	OC(=O)CCP(CCC(O)=O)CCC(O)=O	InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)	PZBFGYYEXUXCOF-UHFFFAOYSA-N		chebi:27093		wikipedia	TCEP;	;cas	5961-85-3;	;reaxys	1712644;	;formula	C9H15O6P
chebi:105189				N-(2-furanylmethyl)-2-(4-oxo-6-phenyl-3-thieno[2,3-d]pyrimidinyl)acetamide		365.408	C1=CC=C(C=C1)C2=CC3=C(S2)N=CN(C3=O)CC(=O)NCC4=CC=CO4	C19H15N3O3S	AAROASKGPHUWKQ-UHFFFAOYSA-N	InChI=1S/C19H15N3O3S/c23-17(20-10-14-7-4-8-25-14)11-22-12-21-18-15(19(22)24)9-16(26-18)13-5-2-1-3-6-13/h1-9,12H,10-11H2,(H,20,23)				lincs	LSM-16552;	;formula	C19H15N3O3S
chebi:115036				3-(2-oxolanylmethylthio)-5,6-diphenyl-1,2,4-triazine		InChI=1S/C20H19N3OS/c1-3-8-15(9-4-1)18-19(16-10-5-2-6-11-16)22-23-20(21-18)25-14-17-12-7-13-24-17/h1-6,8-11,17H,7,12-14H2	C1CC(OC1)CSC2=NC(=C(N=N2)C3=CC=CC=C3)C4=CC=CC=C4	C20H19N3OS	349.451	FNAUWAQVSINIOV-UHFFFAOYSA-N		chebi:35683		lincs	LSM-26498;	;formula	C20H19N3OS
chebi:64576				lysophosphatidylethanolamine 18:0		Octadecanoyl-lysophosphatidylethanolamine	481.316833	LPE 18:0	LysoPE(18:0)	stearoyl-sn-glycero-3-phosphoethanolamine	[H][C@@](COC)(COP(O)(=O)OCCN)OC	Lysophosphatidylethanolamine(18:0)	PE 18:0_0.0	Lyso-PE(18:0)	LPE(18:0)	Stearoyl phosphatidylethanolamine	octadecanoyl-sn-glycero-3-phosphoethanolamine	C23H48NO7P		chebi:64574		pmid	19347970;	;formula	C23H48NO7P
chebi:110411				2-[(1R,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		562.560	C27H25F3N2O6S	FUBUSFISZJCQOM-OLKBXHEUSA-N	InChI=1S/C27H25F3N2O6S/c28-16-1-5-20(6-2-16)39(35,36)32-18-4-8-24-21(10-18)22-11-19(37-25(14-33)27(22)38-24)12-26(34)31-13-15-9-17(29)3-7-23(15)30/h1-10,19,22,25,27,32-33H,11-14H2,(H,31,34)/t19-,22+,25+,27-/m0/s1	C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=C(C=CC(=C5)F)F		chebi:35358		lincs	LSM-21859;	;formula	C27H25F3N2O6S
chebi:129990				N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-[4-(5-pyrimidinyl)phenyl]-2-azetidinyl]methyl]cyclohexanecarboxamide		C1CCC(CC1)C(=O)NC[C@@H]2[C@H]([C@H](N2)CO)C3=CC=C(C=C3)C4=CN=CN=C4	InChI=1S/C22H28N4O2/c27-13-20-21(16-8-6-15(7-9-16)18-10-23-14-24-11-18)19(26-20)12-25-22(28)17-4-2-1-3-5-17/h6-11,14,17,19-21,26-27H,1-5,12-13H2,(H,25,28)/t19-,20-,21-/m1/s1	ZJXDUIZNQIOPCB-NJDAHSKKSA-N	C22H28N4O2	380.484				lincs	LSM-41541;	;formula	C22H28N4O2
chebi:17025		chebi:42132	chebi:417	chebi:18778		(S)-dihydroorotic acid		Dihydro-L-orotic acid	(S)-4,5-dihydroorotic acid	158.11222	L-Dihydroorotic acid	UFIVEPVSAGBUSI-REOHCLBHSA-N	(4S)-2,6-dioxohexahydropyrimidine-4-carboxylic acid	OC(=O)[C@@H]1CC(=O)NC(=O)N1	C5H6N2O4	InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1		chebi:30865		pdbechem	DOR;	;kegg	C00337;	;formula	C5H6N2O4;	;cas	5988-19-2;	;patent	WO9930146	EP1036319	HK1033171	EP0933633	RU2228932;	;metacyc	DI-H-OROTATE;	;knapsack	C00007302;	;reaxys	83957;	;beilstein	83957;	;hmdb	HMDB03349;	;gmelin	1473795;	;pmid	3089167
chebi:66558				8-lavandulylkaempferol		CC(C)=CCC(Cc1c(O)cc(O)c2c1oc(-c1ccc(O)cc1)c(O)c2=O)C(C)=C	3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-4H-chromen-4-one	InChI=1S/C25H26O6/c1-13(2)5-6-16(14(3)4)11-18-19(27)12-20(28)21-22(29)23(30)24(31-25(18)21)15-7-9-17(26)10-8-15/h5,7-10,12,16,26-28,30H,3,6,11H2,1-2,4H3	422.47030	C25H26O6	RLJJIYPLHFCLRD-UHFFFAOYSA-N		chebi:28802		pmid	20387235	16392664;	;formula	C25H26O6;	;reaxys	15869811
chebi:23730				5-oxo-2-furylacetic acid		5-oxo-2-furylacetic acids		chebi:50523	chebi:35871		
chebi:9018				Samaderin A		InChI=1S/C18H18O6/c1-7-4-9(19)16(2)8(7)5-10(20)18-6-23-17(3)13(18)15(22)24-14(17)11(21)12(16)18/h4-5,11-14,21H,6H2,1-3H3/t11-,12-,13+,14+,16-,17+,18-/m1/s1	C18H18O6	330.333	Samaderin A	CC1=CC(=O)[C@]2(C)[C@H]3[C@@H](O)[C@@H]4OC(=O)[C@H]5[C@]4(C)OC[C@@]35C(=O)C=C12	BHRGGWSNTHQGED-QNHMRRABSA-N				cas	64364-76-7;	;kegg	C08781;	;knapsack	C00003729;	;formula	C18H18O6
chebi:37557				O-(alpha-D-mannosyl)-L-threonine		InChI=1S/C10H19NO8/c1-3(5(11)9(16)17)18-10-8(15)7(14)6(13)4(2-12)19-10/h3-8,10,12-15H,2,11H2,1H3,(H,16,17)/t3-,4-,5+,6-,7+,8+,10+/m1/s1	O-alpha-D-mannopyranosyl-L-threonine	O-Man-thr	C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](N)C(O)=O	(2S,3R)-2-amino-3-(alpha-D-mannopyranosyloxy)butanoic acid	O-Mannopyranosyl-L-threonine	O-Mannopyranosylthreonine	C10H19NO8	281.25980	O-(alpha-D-mannopyranosyl)-L-threonine	DHIKRLNYEAMDOC-RBCVCIGJSA-N		chebi:21958		beilstein	5442330;	;cas	78609-12-8;	;formula	C10H19NO8
chebi:112274				[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]cyanamide		407.836	TZYLZLJCFUDOTG-UHFFFAOYSA-N	C15H14ClN7O3S	InChI=1S/C15H14ClN7O3S/c1-9(2)18-14-19-13(16)20-15(21-14)22(7-17)8-23-12(24)10-5-3-4-6-11(10)27(23,25)26/h3-6,9H,8H2,1-2H3,(H,18,19,20,21)	CC(C)NC1=NC(=NC(=N1)Cl)N(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C#N				lincs	LSM-23686;	;formula	C15H14ClN7O3S
chebi:111924				1-[(5S,6R,9R)-8-(cyclopentylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		488.664	InChI=1S/C27H44N4O4/c1-6-13-28-27(33)29-22-11-12-23-24(14-22)35-18-20(3)31(16-21-9-7-8-10-21)15-19(2)25(34-5)17-30(4)26(23)32/h11-12,14,19-21,25H,6-10,13,15-18H2,1-5H3,(H2,28,29,33)/t19-,20-,25-/m1/s1	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CC3CCCC3)C)OC)C	C27H44N4O4	MRCAHRJZOZLPQK-UMEGOILYSA-N		chebi:24995		lincs	LSM-23337;	;formula	C27H44N4O4
chebi:31789				Lycoramine		InChI=1S/C17H23NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-4,12,14,19H,5-10H2,1-2H3/t12-,14-,17-/m0/s1	Lycoramine	289.370	C17H23NO3	COc1ccc2CN(C)CC[C@@]34CC[C@H](O)C[C@@H]3Oc1c24	GJRMHIXYLGOZSE-JDFRZJQESA-N	1,2-Dihydrogalanthamine				kegg	C12233;	;knapsack	C00024405;	;formula	C17H23NO3
chebi:90931				NCS172285		C24H34F6O3	[C@@H](CC(O)(C(F)(F)F)C(F)(F)F)(O)[C@@]1([C@]2(CC[C@@]3([C@]4(CC[C@@H](CC4=CC[C@]3([C@@]2(CC1)[H])[H])O)C)[H])C)[H]	484.516	17beta-[(1S)-4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl] androst-5-en-3beta-ol	(1S)-4,4,4-trifluoro-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(trifluoromethyl)butane-1,3-diol	UPR1358	InChI=1S/C24H34F6O3/c1-20-9-7-14(31)11-13(20)3-4-15-16-5-6-18(21(16,2)10-8-17(15)20)19(32)12-22(33,23(25,26)27)24(28,29)30/h3,14-19,31-33H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1	OHKBOEWLASAFLW-FJWDNACWSA-N	NSC12	(20S)-21-[hydroxy(bistrifluoromethyl)methyl]pregnane-3beta,20-diol	17beta-[(1S)-1,3-dihydroxy-3,3-bis(trifluoromethyl)propyl] androst-5-en-3beta-ol		chebi:36836		formula	C24H34F6O3
chebi:117871				4-(dimethylamino)-N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	ZCLFEQBFHRMJFK-WEBZSHJMSA-N	C34H53N5O5	611.816	InChI=1S/C34H53N5O5/c1-25-21-39(26(2)24-40)34(42)30-20-29(36-33(41)11-9-18-37(4)5)12-13-31(30)44-27(3)10-7-8-19-43-32(25)23-38(6)22-28-14-16-35-17-15-28/h12-17,20,25-27,32,40H,7-11,18-19,21-24H2,1-6H3,(H,36,41)/t25-,26-,27+,32+/m1/s1		chebi:24995		lincs	LSM-29320;	;formula	C34H53N5O5
chebi:89996				PC(o-22:2(13Z,16Z)/22:2(13Z,16Z))		C52H98NO7P	Phosphatidylcholine(22:2/22:2)	Lecithin	GPCho(22:2/22:2)	GCAMFMBVIXVYSA-VIVKCUGUSA-N	(2-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dien-1-yloxy]-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(44:4)	880.313	PC(22:2w6/22:2w6)	InChI=1S/C52H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,51H,6-13,18-19,24-50H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t51-/m1/s1	O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])CCCCCCCCCCCC/C=C\\C/C=C\\CCCCC	Phosphatidylcholine(22:2n6/22:2n6)	PC(22:2/22:2)	PC(44:4)	GPCho(22:2w6/22:2w6)	1-Docosadienyl-2-docosadienoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(22:2w6/22:2w6)	PC(22:2n6/22:2n6)	GPCho(44:4)	PC ae C44:4	GPCho(22:2n6/22:2n6)	PC(O-44:4)		chebi:36313		hmdb	HMDB13455;	;formula	C52H98NO7P
chebi:69838				aerothionin		InChI=1S/C24H26Br4N4O8/c1-37-17-11(25)7-23(19(33)15(17)27)9-13(31-39-23)21(35)29-5-3-4-6-30-22(36)14-10-24(40-32-14)8-12(26)18(38-2)16(28)20(24)34/h7-8,19-20,33-34H,3-6,9-10H2,1-2H3,(H,29,35)(H,30,36)/t19-,20-,23+,24+/m0/s1	818.10100	BJWQSQOWGBUSFC-UWXQAFAOSA-N	C24H26Br4N4O8	COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCNC(=O)C2=NO[C@@]3(C2)C=C(Br)C(OC)=C(Br)[C@@H]3O)C=C1Br	(5S,10R,5'S,10'R)-N,N'-butane-1,4-diylbis(7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)				pmid	21542602;	;formula	C24H26Br4N4O8
chebi:37095				(1R,2S)-1,2-epoxy-1,2-dihydrophenanthrene		194.22860	InChI=1S/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H/t13-,14+/m0/s1	(1aR,9aS)-1a,9a-dihydrophenanthro[1,2-b]oxirene	O1[C@H]2C=Cc3c(ccc4ccccc34)[C@@H]12	C14H10O	ALTXUIJFJAHUPS-UONOGXRCSA-N		chebi:28668		beilstein	1426470;	;formula	C14H10O
chebi:64907				2-aminoicosane-1,3-diol		InChI=1S/C20H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19-20,22-23H,2-18,21H2,1H3	CCCCCCCCCCCCCCCCCC(O)C(N)CO	2-aminoeicosane-1,3-diol	2-aminoicosane-1,3-diol	2-amino-1,3-eicosanediol	329.56090	C20H43NO2	UFMHYBVQZSPWSS-UHFFFAOYSA-N		chebi:22501		formula	C20H43NO2
chebi:39336				(1R)-cis-(alphaS)-cypermethrin		InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1	CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1	(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate	C22H19Cl2NO3	KAATUXNTWXVJKI-NSHGMRRFSA-N	416.29660		chebi:50351		beilstein	8515821;	;formula	C22H19Cl2NO3
chebi:128803				N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-[4-(2-thiazolyl)phenyl]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@@H]1CN(C)CC5=CC=C(C=C5)C(=O)NC6=CC=CC=C6N)[C@@H](C)CO	C40H42N6O5S	UIWHTZIAIXNFGN-USUMGCFOSA-N	InChI=1S/C40H42N6O5S/c1-25-21-46(26(2)24-47)40(50)31-7-6-10-34(44-38(49)29-15-17-30(18-16-29)39-42-19-20-52-39)36(31)51-35(25)23-45(3)22-27-11-13-28(14-12-27)37(48)43-33-9-5-4-8-32(33)41/h4-20,25-26,35,47H,21-24,41H2,1-3H3,(H,43,48)(H,44,49)/t25-,26+,35-/m1/s1	718.866		chebi:22702		lincs	LSM-40355;	;formula	C40H42N6O5S
chebi:105105				2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]thio]-1-(9H-fluoren-2-yl)ethanone		YTDFAVNBAISVRJ-UHFFFAOYSA-N	InChI=1S/C24H20N4OS/c1-28-23(17-6-4-7-19(25)13-17)26-27-24(28)30-14-22(29)16-9-10-21-18(12-16)11-15-5-2-3-8-20(15)21/h2-10,12-13H,11,14,25H2,1H3	CN1C(=NN=C1SCC(=O)C2=CC3=C(C=C2)C4=CC=CC=C4C3)C5=CC(=CC=C5)N	C24H20N4OS	412.509				lincs	LSM-16468;	;formula	C24H20N4OS
chebi:121755				N-[(2-chloro-6-fluorophenyl)methylideneamino]-2-pyridinamine		C1=CC=NC(=C1)NN=CC2=C(C=CC=C2Cl)F	InChI=1S/C12H9ClFN3/c13-10-4-3-5-11(14)9(10)8-16-17-12-6-1-2-7-15-12/h1-8H,(H,15,17)	C12H9ClFN3	249.672	DFIAVYFHNNUKLR-UHFFFAOYSA-N				lincs	LSM-33198;	;formula	C12H9ClFN3
chebi:119733				N-[[(2R,3S)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		ZECMXSZSTQYLBY-RLSLOFABSA-N	C28H36N4O4	492.611	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@@H](C)CO	InChI=1S/C28H36N4O4/c1-19-16-32(20(2)18-33)28(35)24-14-23(22-7-5-4-6-8-22)15-30-27(24)36-25(19)17-31(3)26(34)13-21-9-11-29-12-10-21/h7,9-12,14-15,19-20,25,33H,4-6,8,13,16-18H2,1-3H3/t19-,20-,25-/m0/s1		chebi:35618		lincs	LSM-31177;	;formula	C28H36N4O4
chebi:90623				vatalanib succinate		vatalanib monosuccinate	464.902	PTK 787/ZK 222584	PTK 787	C24H21ClN4O4	PTK787/ZK222584	CGP 79787D	LLDWLPRYLVPDTG-UHFFFAOYSA-N	ZK 222584	InChI=1S/C20H15ClN4.C4H6O4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14;5-3(6)1-2-4(7)8/h1-12H,13H2,(H,23,25);1-2H2,(H,5,6)(H,7,8)	C(CC(O)=O)C(O)=O.N1=NC(=C2C(=C1CC=3C=CN=CC3)C=CC=C2)NC4=CC=C(C=C4)Cl	PTK-787				cas	212142-18-2;	;wikipedia	Vatalanib;	;pmid	10786682	20126478	11776753	15742376	24449400	24939212;	;formula	C24H21ClN4O4;	;reaxys	8664962
chebi:49948		chebi:33001	chebi:49946		vanadium(3+)		vanadium(III)	V	vanadium, ion(3+)	KOKKJWHERHSKEB-UHFFFAOYSA-N	50.94150	vanadium(3+) ion	vanadium(3+)	VANADIUM ION	InChI=1S/V/q+3	vanadium(III) cation	[V+3]	V(3+)		chebi:35172		cas	22541-77-1;	;pdbechem	V;	;gmelin	16007;	;formula	V	50.94150
chebi:35008				tetralin		InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2	CXWXQJXEFPUFDZ-UHFFFAOYSA-N	132.20228	C1CCc2ccccc2C1	tetralene	1,2,3,4-Tetrahydronaphthalene	benzocyclohexane	naphthalene 1,2,3,4-tetrahydride	Tetralin	C10H12	1,2,3,4-tetrahydronaphthalene				wikipedia	Tetralin;	;beilstein	1446407;	;kegg	C14114;	;gmelin	3348;	;formula	C10H12;	;cas	119-64-2;	;pmid	23732916	24325207;	;reaxys	1446407
chebi:61425				psicosyllysine		N[C@@H](CCCCNCC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C(O)=O	C12H24N2O7	N(6)-[(3R,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]-L-lysine	308.32820	psicoselysine	InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/t7-,9+,10-,11+/m0/s1	BFSYFTQDGRDJNV-CDEVMZEPSA-N	psicose-lysine		chebi:83822		formula	C12H24N2O7
chebi:106717				1-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		498.619	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C	InChI=1S/C26H38N6O4/c1-6-9-29-26(34)30-21-7-8-23-22(10-21)25(33)31(4)15-24(35-5)18(2)13-32(19(3)16-36-23)14-20-11-27-17-28-12-20/h7-8,10-12,17-19,24H,6,9,13-16H2,1-5H3,(H2,29,30,34)/t18-,19-,24-/m1/s1	C26H38N6O4	LZTQTXILMDYHIK-KHCICDEESA-N		chebi:24995		lincs	LSM-18074;	;formula	C26H38N6O4
chebi:82792				2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxotetrahydrofuran-3-yl)acetamide		2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxotetrahydrofuran-3-yl)acetamide	Cc1cccc(C)c1N(C1CCOC1=O)C(=O)CCl	OWDLFBLNMPCXSD-UHFFFAOYSA-N	281.73500	C14H16ClNO3	2-chloro-N-(2,6-dimethylphenyl)-N-[(3S)-2-oxotetrahydrofuran-3-yl]acetamide	InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3		chebi:22950	chebi:37622		formula	C14H16ClNO3
chebi:27505		chebi:1695	chebi:20217		3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA		1198.15400	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}	C48H78N7O20P3S	[H][C@@](C)(CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C	QVDPWQVOSKJUES-SQEGORTJSA-N	InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA		chebi:52135		kegg	C05460;	;formula	C48H78N7O20P3S
chebi:115961				1-(4-fluorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-11-19(28-24(31)27-18-7-5-17(25)6-8-18)9-10-20(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16-,22+/m1/s1	C24H31FN4O4	IDXVVRWJPVHXLQ-MCFFVMPBSA-N	458.527		chebi:24995		lincs	LSM-27417;	;formula	C24H31FN4O4
chebi:128439				[(1R)-1-(hydroxymethyl)-7-methoxy-2,9-dimethyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-(3-pyridinyl)methanone		WHBLJRJKMRQIRU-NRFANRHFSA-N	434.532	InChI=1S/C25H30N4O3/c1-27-16-25(8-11-29(12-9-25)24(31)17-5-4-10-26-14-17)22-19-7-6-18(32-3)13-20(19)28(2)23(22)21(27)15-30/h4-7,10,13-14,21,30H,8-9,11-12,15-16H2,1-3H3/t21-/m0/s1	C25H30N4O3	CN1CC2(CCN(CC2)C(=O)C3=CN=CC=C3)C4=C([C@@H]1CO)N(C5=C4C=CC(=C5)OC)C				lincs	LSM-39994;	;formula	C25H30N4O3
chebi:86602				dehydro proline		InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)	2,5-dihydro-1H-pyrrole-2-carboxylic acid	113.047678464	OMGHIGVFLOPEHJ-UHFFFAOYSA-N	C1C=CC(N1)C(=O)O	C5H7NO2		chebi:33704		cas	3395-35-5;	;formula	C5H7NO2
chebi:32809		chebi:20054	chebi:1529		3-hydroxy-L-glutamic acid		(2S)-2-amino-3-hydroxypentanedioic acid	LKZIEAUIOCGXBY-AOIFVJIMSA-N	C5H9NO5	163.12870	N[C@@H](C(O)CC(O)=O)C(O)=O	3-hydroxy-L-glutamic acid	InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2?,4-/m0/s1	3-Hydroxy-L-glutamic acid		chebi:36164	chebi:24659	chebi:35681	chebi:83822		beilstein	2502272;	;kegg	C03066;	;reaxys	2502272;	;formula	C5H9NO5
chebi:31488				dihydroceramide		C19H38NO3R	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O	Dihydroceramide	dihydroceramides	N-acylsphinganines	N-acylsphinganine	N-Acylsphinganine		chebi:17761	chebi:82829		kegg	C12126;	;lipid_maps_class	LMSP0202;	;formula	C19H38NO3R
chebi:6011				isoficine		InChI=1S/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)11-17-19(20(18)24)15(23)10-16(25-17)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22,24H,5,8-9H2,1H3	CN1CCCC1c1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1	337.370	C20H19NO4	4H-1-Benzopyran-4-one, 5,7-dihydroxy-6-(1-methyl-2-pyrrolidinyl)-2-phenyl-	Isoficine	OTHGANFGYSWHJH-UHFFFAOYSA-N				cas	2255-62-1;	;kegg	C10601;	;knapsack	C00002346;	;formula	C20H19NO4
chebi:15403		chebi:10764	chebi:18455	chebi:46		(+)-sabinone		(+)-Sabinone	C10H14O	(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one	(1S,5S)-sabinone	CC(C)[C@@]12C[C@@H]1C(=C)C(=O)C2	PBLWMCQDAGOTPV-SCZZXKLOSA-N	InChI=1S/C10H14O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8H,3-5H2,1-2H3/t8-,10+/m1/s1	150.21756		chebi:51689		kegg	C01868;	;knapsack	C00000828;	;formula	C10H14O
chebi:39837				2-METHYLIMIDAZOLE		82.10392	2-METHYLIMIDAZOLE	2-methyl-1H-imidazole	C4H6N2				cas	693-98-1;	;pdbechem	2MZ;	;kegg	C19261;	;formula	C4H6N2
chebi:42280		chebi:42279	chebi:36990		(4R,5S)-dethiobiotin		(+)-dethiobiotin	(4R-cis)-5-methyl-2-oxo-4-imidazolidinehexanoic acid	6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid	d-dethiobiotin	(4R,5S)-5-methyl-2-oxo-4-imidazolidinehexanoic acid	desthiobiotin	214.26160	C10H18N2O3	C[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O	InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1	AUTOLBMXDDTRRT-JGVFFNPUSA-N		chebi:16691		beilstein	84958;	;pdbechem	DTB;	;hmdb	HMDB03581;	;formula	C10H18N2O3	214.26160;	;cas	533-48-2;	;pmid	4864407	24375025
chebi:130777				N-(2-aminophenyl)-N'-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide		714.274	FLULYEBPWOEKQH-OXYPMYLPSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO	C35H44ClN5O7S	InChI=1S/C35H44ClN5O7S/c1-23-20-41(24(2)22-42)35(45)27-10-9-13-30(34(27)48-31(23)21-40(3)49(46,47)26-18-16-25(36)17-19-26)39-33(44)15-6-4-5-14-32(43)38-29-12-8-7-11-28(29)37/h7-13,16-19,23-24,31,42H,4-6,14-15,20-22,37H2,1-3H3,(H,38,43)(H,39,44)/t23-,24+,31+/m1/s1		chebi:35358		lincs	LSM-42326;	;formula	C35H44ClN5O7S
chebi:112061				4-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxazolylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		536.620	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4=COC=N4	C29H36N4O6	InChI=1S/C29H36N4O6/c1-19-13-33(14-23-17-38-18-30-23)20(2)16-39-26-12-22(31-28(34)21-6-9-24(36-4)10-7-21)8-11-25(26)29(35)32(3)15-27(19)37-5/h6-12,17-20,27H,13-16H2,1-5H3,(H,31,34)/t19-,20+,27+/m0/s1	VPSAOOSUXPIBJQ-ASHZAFPQSA-N		chebi:24995		lincs	LSM-23474;	;formula	C29H36N4O6
chebi:106660				N-[(5S,6R,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		497.584	InChI=1S/C27H35N3O6/c1-18-14-30(25(31)17-34-4)19(2)16-36-23-13-21(28-26(32)20-9-7-6-8-10-20)11-12-22(23)27(33)29(3)15-24(18)35-5/h6-13,18-19,24H,14-17H2,1-5H3,(H,28,32)/t18-,19+,24-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	C27H35N3O6	RXTVBUOGJRMDEF-YDIMBITNSA-N		chebi:24995		lincs	LSM-18018;	;formula	C27H35N3O6
chebi:33194				2H-tetrazole		c1nn[nH]n1	70.05354	KJUGUADJHNHALS-UHFFFAOYSA-N	CH2N4	InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)	2H-tetrazole		chebi:35598		beilstein	506742;	;cas	100043-29-6;	;gmelin	1996628;	;formula	CH2N4;	;reaxys	506742
chebi:37045				purine ribonucleoside 5'-triphosphate		purine ribonucleoside 5'-triphosphates		chebi:37076	chebi:26398		formula	
chebi:110436				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		YAXGDUBZOVIXTE-RRZHCZHMSA-N	464.509	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=C4F	C22H25FN2O6S	InChI=1S/C22H25FN2O6S/c1-32(28,29)25-14-6-7-19-16(8-14)17-9-15(30-20(12-26)22(17)31-19)10-21(27)24-11-13-4-2-3-5-18(13)23/h2-8,15,17,20,22,25-26H,9-12H2,1H3,(H,24,27)/t15-,17-,20+,22+/m0/s1		chebi:35358		lincs	LSM-21883;	;formula	C22H25FN2O6S
chebi:70527				meliastatin 3		C31H48O6	516.70920	[H][C@]12CC[C@@]3(C)[C@@]([H])([C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C)[C@@H](C\\C=C\\C(C)(C)OO)C(=O)OC	UXDZXRKJSZVQHR-GEMWEJHDSA-N	Methyl (13alpha,14beta,16beta,17alpha,23E)-25-hydroperoxy-16-hydroxy-3-oxolanosta-7,23-dien-21-oate	InChI=1S/C31H48O6/c1-27(2,37-35)15-9-10-19(26(34)36-8)25-22(32)18-31(7)21-11-12-23-28(3,4)24(33)14-16-29(23,5)20(21)13-17-30(25,31)6/h9,11,15,19-20,22-23,25,32,35H,10,12-14,16-18H2,1-8H3/b15-9+/t19-,20+,22+,23+,25-,29-,30+,31-/m1/s1				pmid	20961091;	;formula	C31H48O6
chebi:104106				1-(4-methoxyphenyl)-3-(4-morpholinyl)-2-phenyl-1-propanone		C20H23NO3	InChI=1S/C20H23NO3/c1-23-18-9-7-17(8-10-18)20(22)19(16-5-3-2-4-6-16)15-21-11-13-24-14-12-21/h2-10,19H,11-15H2,1H3	COC1=CC=C(C=C1)C(=O)C(CN2CCOCC2)C3=CC=CC=C3	QOABVBAPHTTZBQ-UHFFFAOYSA-N	325.402				lincs	LSM-15464;	;formula	C20H23NO3
chebi:96671				1-[[(4S,5R)-8-(3-hydroxy-3-methylbut-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		JAWXPOQCFIAERV-WFXMLNOXSA-N	495.634	CCCNC(=O)N(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC(C)(C)O)[C@@H](C)CO)C	InChI=1S/C24H37N3O6S/c1-7-12-25-23(29)26(6)15-21-17(2)14-27(18(3)16-28)34(31,32)22-9-8-19(13-20(22)33-21)10-11-24(4,5)30/h8-9,13,17-18,21,28,30H,7,12,14-16H2,1-6H3,(H,25,29)/t17-,18-,21-/m0/s1	C24H37N3O6S		chebi:35618		lincs	LSM-8050;	;formula	C24H37N3O6S
chebi:74588				(10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-CoA		3-oxo-C28:6(omega-3)-CoA	C49H76N7O18P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosa-10,13,16,19,22,25-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	ZGSDUFJFPPNTJJ-WWHNOTAJSA-N	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(10Z,13Z,16Z,19Z,22Z,25Z)-3-ketooctacosahexaenoyl-CoA	1176.15000	InChI=1S/C49H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,35-36,38,42-44,48,60-61H,4,7,10,13,16,19,22-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t38-,42-,43-,44+,48-/m1/s1	(10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-coenzyme A	(10Z,13Z,16Z,19Z,22Z,25Z)-3-ketooctacosahexaenoyl-coenzyme A		chebi:15489	chebi:61910	chebi:51006		formula	C49H76N7O18P3S
chebi:38993				anthroic acid		anthracenecarboxylic acid	C15H10O2	anthroic acids		chebi:33859		formula	C15H10O2
chebi:117209				3-(4-butyl-3-oxo-2-quinoxalinyl)propanoic acid [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] ester		InChI=1S/C23H23ClFN3O4/c1-2-3-12-28-20-7-5-4-6-18(20)27-19(23(28)31)10-11-22(30)32-14-21(29)26-15-8-9-17(25)16(24)13-15/h4-9,13H,2-3,10-12,14H2,1H3,(H,26,29)	C23H23ClFN3O4	459.899	CCCCN1C2=CC=CC=C2N=C(C1=O)CCC(=O)OCC(=O)NC3=CC(=C(C=C3)F)Cl	DFELDJXJONJYET-UHFFFAOYSA-N				lincs	LSM-28658;	;formula	C23H23ClFN3O4
chebi:124346				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	InChI=1S/C34H42N4O5/c1-22-19-38(23(2)21-39)33(41)28-18-26(35-32(40)25-11-5-4-6-12-25)16-17-30(28)43-31(22)20-37(3)34(42)36-29-15-9-13-24-10-7-8-14-27(24)29/h7-10,13-18,22-23,25,31,39H,4-6,11-12,19-21H2,1-3H3,(H,35,40)(H,36,42)/t22-,23+,31-/m0/s1	WTDFUXHNPPZUHK-LWPQGVMLSA-N	C34H42N4O5	586.722				lincs	LSM-35788;	;formula	C34H42N4O5
chebi:8525				Proteacin		RJPLGQRRNXUSQI-UUGBRMIUSA-N	473.429	OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	C20H27NO12	InChI=1S/C20H27NO12/c21-5-10(31-20-18(29)16(27)14(25)12(7-23)33-20)8-1-3-9(4-2-8)30-19-17(28)15(26)13(24)11(6-22)32-19/h1-4,10-20,22-29H,6-7H2/t10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1	Proteacin		chebi:23436		cas	22660-96-4;	;kegg	C08339;	;knapsack	C00001453;	;formula	C20H27NO12
chebi:124935				4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid		CC(CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	C24H40O4	InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1	KXGVEGMKQFWNSR-DVASNTQSSA-N	392.573				lincs	LSM-36393;	;formula	C24H40O4
chebi:132925				SH-11037		2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate	C34H39NO10	WNDLJGVBWVLFKK-WCSIJFPASA-N	InChI=1S/C34H39NO10/c1-34(2,3)45-33(38)35-23(16-20-11-9-8-10-12-20)32(37)44-25-17-21(13-14-24(25)39-4)15-22-19-43-26-18-27(40-5)30(41-6)31(42-7)28(26)29(22)36/h8-14,17-18,22-23H,15-16,19H2,1-7H3,(H,35,38)/t22?,23-/m0/s1	621.675	2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl N-(tert-butoxycarbonyl)-L-phenylalaninate	C12=C(C(=C(C=C1OCC(C2=O)CC=3C=CC(=C(C3)OC(=O)[C@@H](NC(OC(C)(C)C)=O)CC=4C=CC=CC4)OC)OC)OC)OC		chebi:23003	chebi:35618		reaxys	27554585;	;formula	C34H39NO10;	;pmid	27481561	27148944	26035340
chebi:129634				1-[(1R,2aR,8bR)-2-[(2-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-methoxyethanone		COCC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C3=CC=CC=C3F)CO)C4=CC=CC=C41	InChI=1S/C21H21FN2O4/c1-28-12-19(26)23-10-17-20(14-7-3-5-9-16(14)23)18(11-25)24(17)21(27)13-6-2-4-8-15(13)22/h2-9,17-18,20,25H,10-12H2,1H3/t17-,18-,20+/m0/s1	FNVQGPHQAOFVNP-CMKODMSKSA-N	384.402	C21H21FN2O4				lincs	LSM-41185;	;formula	C21H21FN2O4
chebi:122779				1-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C25H40N4O4	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3CC3	OBNHYLURRDQSSE-IUKKYPGJSA-N	InChI=1S/C25H40N4O4/c1-16(2)26-25(31)27-20-9-10-22-21(11-20)24(30)28(5)14-23(32-6)17(3)12-29(13-19-7-8-19)18(4)15-33-22/h9-11,16-19,23H,7-8,12-15H2,1-6H3,(H2,26,27,31)/t17-,18-,23+/m0/s1	460.610		chebi:24995		lincs	LSM-34222;	;formula	C25H40N4O4
chebi:68371				ruageanin B		C32H40O10	584.65400	InChI=1S/C32H40O10/c1-8-16(2)24(35)41-26-28(3,4)19(13-21(33)38-7)30(6)18-9-11-29(5)20(32(18)27(42-32)31(26,37)25(30)36)14-22(34)40-23(29)17-10-12-39-15-17/h8,10,12,15,18-20,23,26-27,37H,9,11,13-14H2,1-7H3/b16-8+/t18-,19+,20-,23+,26+,27-,29-,30-,31+,32-/m1/s1	RHNVFPUACKXTEQ-DEBVYSQHSA-N	(4R,4aR,6aR,7S,8S,10S,11S,11aR,12aS,12bR)-4-(furan-3-yl)-11-hydroxy-8-(2-methoxy-2-oxoethyl)-4a,7,9,9-tetramethyl-2,13-dioxododecahydro-2H,4H-7,11-methanooxireno[1,8]cycloocta[1,2-f]isochromen-10-yl (2E)-2-methylbut-2-enoate	COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(\\C)=C\\C)[C@]2(O)[C@H]3O[C@@]33[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4c3ccoc3)[C@@]1(C)C2=O				pmid	21268637;	;formula	C32H40O10
chebi:90800				beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide		beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	[C@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O)CO)O[C@@H]2[C@H]([C@H](O[C@@H]3[C@H]([C@H](O[C@@H]4[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]4O)O)CO)O[C@@H]([C@@H]3O)CO)O)O[C@H](CO)[C@H]2O)NC(C)=O	806.719	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	C30H50N2O23R2		chebi:23075		pmid	11368156;	;formula	C30H50N2O23R2
chebi:133143				icosanedioic acid anion		eicosanedioic acid anion		chebi:35693		formula	
chebi:119520				(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C27H33N3O6/c1-18-13-30(19(2)16-31)27(32)22-10-20(6-5-9-33-4)12-28-26(22)36-25(18)15-29(3)14-21-7-8-23-24(11-21)35-17-34-23/h7-8,10-12,18-19,25,31H,9,13-17H2,1-4H3/t18-,19+,25-/m1/s1	C27H33N3O6	KFAQLLCHSMBKLV-HHJKRLRDSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	495.568				lincs	LSM-30967;	;formula	C27H33N3O6
chebi:102943				N-[(3-fluorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]acetamide		InChI=1S/C21H30FN3O5/c22-16-3-1-2-15(10-16)12-23-20(27)11-17-4-5-18(19(14-26)30-17)24-21(28)13-25-6-8-29-9-7-25/h1-3,10,17-19,26H,4-9,11-14H2,(H,23,27)(H,24,28)/t17-,18-,19+/m0/s1	ZEQYNXCYKJRRAG-GBESFXJTSA-N	C1C[C@@H]([C@H](O[C@@H]1CC(=O)NCC2=CC(=CC=C2)F)CO)NC(=O)CN3CCOCC3	C21H30FN3O5	423.479		chebi:22475		lincs	LSM-14289;	;formula	C21H30FN3O5
chebi:35786				phosphosphingolipid		sphingophospholipid	phosphosphingolipids	sphingophospholipids		chebi:16247		formula	
chebi:114371				4-(5-methoxy-1,2-dimethyl-3-indolyl)-2-thiazolamine		C14H15N3OS	InChI=1S/C14H15N3OS/c1-8-13(11-7-19-14(15)16-11)10-6-9(18-3)4-5-12(10)17(8)2/h4-7H,1-3H3,(H2,15,16)	273.355	CC1=C(C2=C(N1C)C=CC(=C2)OC)C3=CSC(=N3)N	VPDSGUDJGGDJMS-UHFFFAOYSA-N				lincs	LSM-25831;	;formula	C14H15N3OS
chebi:118127				2-[(2S,3R,6R)-3-[[(2-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-phenylphenyl)methyl]acetamide		489.539	CHMWYEVRTWMFCL-HDYLNDSGSA-N	C1=CC=C(C=C1)C2=CC=C(C=C2)CNC(=O)C[C@@H]3C=C[C@H]([C@H](O3)CO)NC(=O)NC4=CC=CC=C4F	InChI=1S/C28H28FN3O4/c29-23-8-4-5-9-24(23)31-28(35)32-25-15-14-22(36-26(25)18-33)16-27(34)30-17-19-10-12-21(13-11-19)20-6-2-1-3-7-20/h1-15,22,25-26,33H,16-18H2,(H,30,34)(H2,31,32,35)/t22-,25+,26+/m0/s1	C28H28FN3O4				lincs	LSM-29576;	;formula	C28H28FN3O4
chebi:76127				cimicoxib		381.80900	cimicoxib	KYXDNECMRLFQMZ-UHFFFAOYSA-N	InChI=1S/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23)	UR-8880	C16H13ClFN3O3S	4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]benzenesulfonamide	COc1ccc(cc1F)-c1c(Cl)ncn1-c1ccc(cc1)S(N)(=O)=O		chebi:35618	chebi:35358		wikipedia	Cimicoxib;	;formula	C16H13ClFN3O3S;	;cas	265114-23-6;	;patent	WO2005021004	WO2005020895	NZ556707;	;pmid	23685411	23076019	23710692	12877584;	;reaxys	9505967
chebi:1406				3,5-dimethoxy-1,6-dihydroxyxanthone		InChI=1S/C15H12O6/c1-19-7-5-10(17)12-11(6-7)21-14-8(13(12)18)3-4-9(16)15(14)20-2/h3-6,16-17H,1-2H3	1,6-dihydroxy-3,5-dimethoxy-9H-xanthen-9-one	1,6-Dihydroxy-3,5-dimethoxyxanthone	VKZMZDFCRUHZNI-UHFFFAOYSA-N	COc1cc(O)c2c(c1)oc1c(OC)c(O)ccc1c2=O	288.25220	C15H12O6		chebi:35618	chebi:51149		kegg	C10060;	;formula	C15H12O6;	;cas	41357-83-9;	;reaxys	1324185;	;knapsack	C00002948;	;pmid	11190384
chebi:75351				1-(10Z)-heptadecenoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol		CCCCCC\\C=C/CCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	InChI=1S/C46H79O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,21,23,27,29,38,41-46,49-53H,3-10,12,15,18,20,22,24-26,28,30-37H2,1-2H3,(H,54,55)/b13-11-,16-14-,19-17-,23-21-,29-27-/t38-,41-,42-,43+,44-,45-,46-/m1/s1	1-(10Z)-heptadecenoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol	1-(10Z)-heptadecenoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol	871.08540	C46H79O13P	(2R)-1-[(10Z)-heptadec-10-enoyloxy]-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	IEWNXKRQDCYTNY-YUPZWECBSA-N		chebi:74577		formula	C46H79O13P
chebi:101411				(2S,3S,3aR,9bR)-N-cyclohexyl-7-(3-fluorophenyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C24H28FN3O3/c25-15-6-4-5-14(11-15)17-9-10-20-21-18(12-28(20)24(17)31)19(13-29)22(27-21)23(30)26-16-7-2-1-3-8-16/h4-6,9-11,16,18-19,21-22,27,29H,1-3,7-8,12-13H2,(H,26,30)/t18-,19-,21+,22-/m0/s1	C1CCC(CC1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CC(=CC=C5)F)[C@@H]3N2)CO	VBHCGIGHTBBWQL-MPJJRAAHSA-N	425.497	C24H28FN3O3				lincs	LSM-12774;	;formula	C24H28FN3O3
chebi:96542				N-[[(4S,5R)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		CFEPXBTYRQWTEY-YYDVJCTNSA-N	552.710	InChI=1S/C25H36N4O6S2/c1-18-13-29(19(2)16-30)36(31,32)24-11-10-21(20-8-6-5-7-9-20)12-22(24)35-23(18)14-28(4)37(33,34)25-15-27(3)17-26-25/h8,10-12,15,17-19,23,30H,5-7,9,13-14,16H2,1-4H3/t18-,19+,23-/m0/s1	C25H36N4O6S2	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@H](C)CO		chebi:35618		lincs	LSM-7921;	;formula	C25H36N4O6S2
chebi:95978				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 2-naphthalenyl ester		509.598	C27H35N5O5	InChI=1S/C27H35N5O5/c1-19-15-31(20(2)17-33)26(34)9-6-12-32-23(14-28-29-32)18-36-25(19)16-30(3)27(35)37-24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13-14,19-20,25,33H,6,9,12,15-18H2,1-3H3/t19-,20-,25+/m1/s1	PZGTZQIYRXDXGV-FHAGJXEFSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)[C@H](C)CO		chebi:24995		lincs	LSM-7357;	;formula	C27H35N5O5
chebi:84435				1-stearoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol		Diacylglycerol(18:0/22:4n6)	Diacylglycerol(18:0/22:4w6)	Diacylglycerol(18:0/22:4)	Diacylglycerol(40:4)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	DG(18:0/22:4(7Z,10Z,13Z,16Z)/0:0)	DG(18:0/22:4/0:0)	(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate	C43H76O5	InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,41,44H,3-10,12,14-16,18,20,23-25,27,29-40H2,1-2H3/b13-11-,19-17-,22-21-,28-26-/t41-/m0/s1	1-Stearoyl-2-adrenoyl-sn-glycerol	DAG(18:0/22:4)	VKBBGCKYUQMBMB-RFMQAYKLSA-N	1-octadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol	DAG(40:4)	673.06050	DAG(18:0/22:4n6)	DAG(18:0/22:4w6)		chebi:17815		hmdb	HMDB07176;	;formula	C43H76O5;	;lipid_maps_instance	LMGL02010194
chebi:110967				N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		InChI=1S/C31H47N3O6S/c1-22-11-14-27(15-12-22)41(37,38)33(7)20-30-23(2)19-34(24(3)21-35)31(36)28-18-26(32(5)6)13-16-29(28)40-25(4)10-8-9-17-39-30/h11-16,18,23-25,30,35H,8-10,17,19-21H2,1-7H3/t23-,24+,25-,30-/m0/s1	C31H47N3O6S	589.789	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C	HYZLHQOJAWWHRH-SODQHWRNSA-N		chebi:24995		lincs	LSM-22411;	;formula	C31H47N3O6S
chebi:35995				cephams		cephams		chebi:27933	chebi:35627		formula	
chebi:39254				(S)-chloroquine		(+)-N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine	(4S)-N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine	InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m0/s1	CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12	319.87196	(+)-chloroquine	C18H26ClN3	WHTVZRBIWZFKQO-AWEZNQCLSA-N		chebi:3638		beilstein	7517230;	;cas	58175-86-3;	;formula	C18H26ClN3
chebi:129684				[(8S,9S,10S)-6-(2-fluorophenyl)sulfonyl-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C28H31FN2O3S	InChI=1S/C28H31FN2O3S/c1-20-7-6-8-23(17-20)21-11-13-22(14-12-21)28-25-18-30(15-4-5-16-31(25)26(28)19-32)35(33,34)27-10-3-2-9-24(27)29/h2-3,6-14,17,25-26,28,32H,4-5,15-16,18-19H2,1H3/t25-,26-,28+/m1/s1	494.623	CC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)S(=O)(=O)C5=CC=CC=C5F	AYZWBNSPUGXEJF-GTNKKZTPSA-N				lincs	LSM-41235;	;formula	C28H31FN2O3S
chebi:55452				genistin 4',6''-disulfate(2-)		4-{5-hydroxy-4-oxo-7-[(6-O-sulfonato-beta-D-glucopyranosyl)oxy]-4H-chromen-3-yl}phenyl sulfate	C21H18O16S2	InChI=1S/C21H20O16S2/c22-13-5-11(35-21-20(26)19(25)18(24)15(36-21)8-34-38(27,28)29)6-14-16(13)17(23)12(7-33-14)9-1-3-10(4-2-9)37-39(30,31)32/h1-7,15,18-22,24-26H,8H2,(H,27,28,29)(H,30,31,32)/p-2/t15-,18-,19+,20-,21-/m1/s1	VGZJAQZQOABSPV-CMWLGVBASA-L	genistin 4',6''-disulfate	O[C@@H]1[C@@H](COS([O-])(=O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OS([O-])(=O)=O)cc2)c3=O)[C@H](O)[C@H]1O	590.48800		chebi:22798		pmid	10741415;	;formula	C21H18O16S2
chebi:101492				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C23H35N3O5/c1-7-21(27)24-17-9-10-19-18(11-17)23(29)25(5)13-20(30-6)15(3)12-26(22(28)8-2)16(4)14-31-19/h9-11,15-16,20H,7-8,12-14H2,1-6H3,(H,24,27)/t15-,16+,20-/m1/s1	C23H35N3O5	ILJGMXMVVDGLNM-GQIGUUNPSA-N	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC)C	433.542		chebi:24995		lincs	LSM-12855;	;formula	C23H35N3O5
chebi:94928				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-thiophenesulfonamide		612.591	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=CS3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	IMPBBHMDJCWLCX-XFAGBWLFSA-N	C27H31Cl2N3O5S2	InChI=1S/C27H31Cl2N3O5S2/c1-17-13-32(18(2)16-33)27(34)20-6-4-7-23(30-39(35,36)25-8-5-11-38-25)26(20)37-24(17)15-31(3)14-19-9-10-21(28)22(29)12-19/h4-12,17-18,24,30,33H,13-16H2,1-3H3/t17-,18-,24-/m0/s1		chebi:35358		lincs	LSM-6147;	;formula	C27H31Cl2N3O5S2
chebi:116908				N-[3-chloro-4-[4-[oxo-(4-propoxyphenyl)methyl]-1-piperazinyl]phenyl]propanamide		429.941	InChI=1S/C23H28ClN3O3/c1-3-15-30-19-8-5-17(6-9-19)23(29)27-13-11-26(12-14-27)21-10-7-18(16-20(21)24)25-22(28)4-2/h5-10,16H,3-4,11-15H2,1-2H3,(H,25,28)	CCCOC1=CC=C(C=C1)C(=O)N2CCN(CC2)C3=C(C=C(C=C3)NC(=O)CC)Cl	FJLNRDTWGAXPMP-UHFFFAOYSA-N	C23H28ClN3O3				lincs	LSM-28359;	;formula	C23H28ClN3O3
chebi:65705				Pulvinatal		360.31480	InChI=1S/C18H16O8/c1-4-5-8-6-10-12(17(22)25-8)13-11(18(24-3)26-10)9(7-19)16(23-2)15(21)14(13)20/h4-7,18,20-21H,1-3H3/b5-4+	1H,6H-pyrano[4,3-c][2]benzopyran-7-carboxaldehyde, 9,10-dihydroxy-6,8-dimethoxy-1-oxo-3-[(1E)-1-propen-1-yl]-	LNBDQNHIHNAAHW-SNAWJCMRSA-N	COC1Oc2cc(\\C=C\\C)oc(=O)c2-c2c(O)c(O)c(OC)c(C=O)c12	9,10-dihydroxy-6,8-dimethoxy-1-oxo-3-[(1E)-prop-1-en-1-yl]-1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde	C18H16O8		chebi:51683		pmid	17511503	9232889;	;formula	C18H16O8
chebi:132561				lysophosphatidylethanolamine O-18:1		Lyso-PE(O-18:1)	LPE O-18:1	Lysophosphatidylethanolamine(O-18:1)	LysoPE(O-18:1)	LPE(O-18:1)	C23H48NO6P	214.134	[C@](CO*)(O)([H])COP(OCCN)(=O)O		chebi:18244		formula	C23H48NO6P
chebi:90850				13(S)-HODE(1-)		C(CCCCCCC\\C=C/C=C/[C@H](CCCCC)O)(=O)[O-]	C18H31O3	295.438	(13S)-hydroxy-(9Z,11E)-octadecadienoate	HNICUWMFWZBIFP-IRQZEAMPSA-M	InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,15-12+/t17-/m0/s1	(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoate		chebi:57560	chebi:131871	chebi:131860		formula	C18H31O3
chebi:106187				N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide		C25H32N4O5S	InChI=1S/C25H32N4O5S/c1-17-14-29(18(2)16-30)35(32,33)24-9-8-20(19-6-4-5-7-19)12-22(24)34-23(17)15-28(3)25(31)21-13-26-10-11-27-21/h6,8-13,17-18,23,30H,4-5,7,14-16H2,1-3H3/t17-,18-,23-/m0/s1	KDJJTCSMQRMMRL-BSRJHKFKSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO	500.612		chebi:37622		lincs	LSM-17548;	;formula	C25H32N4O5S
chebi:99777				N-(cyclohexylmethyl)-2-[(2R,3R,6R)-3-[[(3-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		C22H30FN3O4	419.491	C1CCC(CC1)CNC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)NC3=CC(=CC=C3)F	InChI=1S/C22H30FN3O4/c23-16-7-4-8-17(11-16)25-22(29)26-19-10-9-18(30-20(19)14-27)12-21(28)24-13-15-5-2-1-3-6-15/h4,7-11,15,18-20,27H,1-3,5-6,12-14H2,(H,24,28)(H2,25,26,29)/t18-,19+,20-/m0/s1	PGYGWAGYUXBZHY-ZCNNSNEGSA-N				lincs	LSM-11156;	;formula	C22H30FN3O4
chebi:70983				4-hydroxy-15-methylhexadecasphinganine(1+)		LKHKEQFLKWCGTG-BBWFWOEESA-O	(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-aminium	15-methylhexadecaphytosphingosine(1+)	15-methylhexadecaphytosphingosine cation	C17H38NO3	304.48850	CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO	4-hydroxy-15-methylhexadecasphinganine cation	InChI=1S/C17H37NO3/c1-14(2)11-9-7-5-3-4-6-8-10-12-16(20)17(21)15(18)13-19/h14-17,19-21H,3-13,18H2,1-2H3/p+1/t15-,16+,17-/m0/s1		chebi:84410		formula	C17H38NO3
chebi:98068				LSM-9447		CN(C)C(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=NC=C4)[C@H]1N2CC5CC5)CO	InChI=1S/C23H28N4O3/c1-25(2)23(30)20-17(13-28)19-12-27-18(21(20)26(19)11-14-3-4-14)6-5-16(22(27)29)15-7-9-24-10-8-15/h5-10,14,17,19-21,28H,3-4,11-13H2,1-2H3/t17-,19-,20+,21+/m0/s1	408.494	JAONLNNFEYMMMA-MJUUVYJYSA-N	C23H28N4O3				lincs	LSM-9447;	;formula	C23H28N4O3
chebi:91937				(1S,15R,18S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester		354.444	InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19?/m0/s1	C21H26N2O3	COC(=O)C1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O	BLGXFZZNTVWLAY-AMZRAFDVSA-N				lincs	LSM-1877;	;formula	C21H26N2O3
chebi:82584				Aflatoxin-M1-8,9-epoxide		344.27240	C17H12O8	InChI=1S/C17H12O8/c1-21-7-4-8-11(17(20)13-15(24-13)25-16(17)22-8)12-10(7)5-2-3-6(18)9(5)14(19)23-12/h4,13,15-16,20H,2-3H2,1H3/t13-,15-,16-,17-/m0/s1	XRWIIRKFSUFIPZ-HJWJTTGWSA-N	COc1cc2O[C@H]3O[C@@H]4O[C@@H]4[C@@]3(O)c2c2oc(=O)c3C(=O)CCc3c12				cas	161596-64-1;	;kegg	C19594;	;formula	C17H12O8
chebi:21358				L-mannarate(1-)		hydrogen L-mannarate	C6H9O8		chebi:35388		formula	C6H9O8
chebi:89176				DG(18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)/0:0)		Diacylglycerol	Diglyceride	(2S)-1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate	DAG(18:2n6/22:4n6)	669.030	DAG(40:6)	InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26,28,41,44H,3-10,15-16,20,24-25,27,29-40H2,1-2H3/b13-11-,14-12-,19-17-,22-21-,23-18-,28-26-/t41-/m0/s1	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	DAG(18:2/22:4)	DG(18:2w6/22:4w6)	1-Linoleoyl-2-adrenoyl-sn-glycerol	DG(18:2n6/22:4n6)	REWOPMLGNOGDCI-IUTJGAPQSA-N	Diacylglycerol(40:6)	DG(18:2/22:4)	Diacylglycerol(18:2/22:4)	C43H72O5	Diacylglycerol(18:2w6/22:4w6)	DG(40:6)	DAG(18:2w6/22:4w6)	Diacylglycerol(18:2n6/22:4n6)		chebi:18035		hmdb	HMDB07263;	;pmid	20671299;	;formula	C43H72O5
chebi:80933				Violacene		C10H13BrCl4	UJTXKWHTNURSMJ-VTLUXTFQSA-N	InChI=1S/C10H13BrCl4/c1-9(2-3-12)5-10(15,6-11)8(14)4-7(9)13/h2-3,7-8H,4-6H2,1H3/b3-2+/t7-,8+,9+,10+/m1/s1	C[C@@]1(C[C@](Cl)(CBr)[C@@H](Cl)C[C@H]1Cl)\\C=C\\Cl	354.92600				cas	54279-01-5;	;kegg	C17107;	;knapsack	C00010457;	;formula	C10H13BrCl4
chebi:110262				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=C4OC	InChI=1S/C25H30N2O7/c1-31-14-24(30)27-16-7-8-21-18(9-16)19-10-17(33-22(13-28)25(19)34-21)11-23(29)26-12-15-5-3-4-6-20(15)32-2/h3-9,17,19,22,25,28H,10-14H2,1-2H3,(H,26,29)(H,27,30)/t17-,19-,22-,25+/m0/s1	470.516	IYABYMCTXJKIHR-DOPDFTPFSA-N	C25H30N2O7				lincs	LSM-21711;	;formula	C25H30N2O7
chebi:57926				L-threonine zwitterion		InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1	C4H9NO3	119.11920	L-threonine	(2S,3R)-2-azaniumyl-3-hydroxybutanoate	(2S,3R)-2-ammonio-3-hydroxybutanoate	C[C@@H](O)[C@H]([NH3+])C([O-])=O	AYFVYJQAPQTCCC-GBXIJSLDSA-N				gmelin	2506280;	;formula	C4H9NO3
chebi:27471		chebi:20208	chebi:1686	chebi:5465		glycodeoxycholic acid		N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)glycine	deoxycholic acid glycine conjugate	deoxycholylglycine	C26H43NO5	glycodesoxycholic acid	449.624	glycodeoxycholic acid	Glycodeoxycholate	GDCA	C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC(O)=O)=O)C)[H])[H])C)O)[H])C	WVULKSPCQVQLCU-BUXLTGKBSA-N	InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1				wikipedia	Glycodeoxycholic_acid;	;beilstein	2954947;	;lincs	LSM-5760;	;kegg	C05464;	;hmdb	HMDB00631;	;formula	449.624	C26H43NO5;	;lipid_maps_instance	LMST05030006;	;metacyc	GLYCODEOXYCHOLIC_ACID;	;cas	360-65-6;	;pmid	23892997	659989	22359652;	;reaxys	2954947
chebi:125328				N-[3-methoxy-4-(4-methyl-1-piperazinyl)phenyl]-1-(4-methoxyphenyl)-6-pyrazolo[3,4-d]pyrimidinamine		445.518	MWYFHEYFOMQIDN-UHFFFAOYSA-N	InChI=1S/C24H27N7O2/c1-29-10-12-30(13-11-29)21-9-4-18(14-22(21)33-3)27-24-25-15-17-16-26-31(23(17)28-24)19-5-7-20(32-2)8-6-19/h4-9,14-16H,10-13H2,1-3H3,(H,25,27,28)	CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NC=C4C=NN(C4=N3)C5=CC=C(C=C5)OC)OC	C24H27N7O2				lincs	LSM-36800;	;formula	C24H27N7O2
chebi:117957				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]acetamide		441.478	C23H27N3O6	SPUVHZZOUOXYGN-UEXGIBASSA-N	InChI=1S/C23H27N3O6/c27-13-21-18(26-23(29)9-15-2-1-7-24-11-15)5-4-17(32-21)10-22(28)25-12-16-3-6-19-20(8-16)31-14-30-19/h1-3,6-8,11,17-18,21,27H,4-5,9-10,12-14H2,(H,25,28)(H,26,29)/t17-,18+,21-/m0/s1	C1C[C@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC3=C(C=C2)OCO3)CO)NC(=O)CC4=CN=CC=C4				lincs	LSM-29406;	;formula	C23H27N3O6
chebi:114351				N-[3-chloro-2-(4-morpholinyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-carboxamide		374.819	InChI=1S/C19H19ClN2O4/c20-14-2-1-3-15(18(14)22-6-8-24-9-7-22)21-19(23)13-4-5-16-17(12-13)26-11-10-25-16/h1-5,12H,6-11H2,(H,21,23)	VNDYUSFCHLGIQS-UHFFFAOYSA-N	C19H19ClN2O4	C1COCCN1C2=C(C=CC=C2Cl)NC(=O)C3=CC4=C(C=C3)OCCO4				lincs	LSM-25811;	;formula	C19H19ClN2O4
chebi:31040				1,3-Dimethyl-8-isoquinolinol		VURVLXBBBLUBSZ-UHFFFAOYSA-N	1,3-Dimethyl-8-isoquinolinol	C11H11NO	173.212	InChI=1S/C11H11NO/c1-7-6-9-4-3-5-10(13)11(9)8(2)12-7/h3-6,13H,1-2H3	Cc1cc2cccc(O)c2c(C)n1				kegg	C12346;	;formula	C11H11NO
chebi:24862				iodoamino acid				chebi:24470		formula	
chebi:81189				Coixenolide		DPQCZNIGGNJGTD-MVCBGFDASA-N	C38H70O4	InChI=1S/C38H70O4/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(40)42-36(4)35(3)41-37(39)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h15-18,35-36H,5-14,19-34H2,1-4H3/b17-15+,18-16-/t35-,36+/m1/s1	590.96000	CCCCCC\\C=C\\CCCCCCCCCC(=O)O[C@@H](C)[C@@H](C)OC(=O)CCCCCCC\\C=C/CCCCCC		chebi:35748		kegg	C17566;	;formula	C38H70O4
chebi:79738				8-Hydroxy-2,3,4-trichlorodibenzofuran		C12H5Cl3O2	Oc1ccc2oc3c(Cl)c(Cl)c(Cl)cc3c2c1	WRNMERBQJJGYCV-UHFFFAOYSA-N	InChI=1S/C12H5Cl3O2/c13-8-4-7-6-3-5(16)1-2-9(6)17-12(7)11(15)10(8)14/h1-4,16H	287.52600				cas	103124-63-6;	;kegg	C15236;	;formula	C12H5Cl3O2
chebi:131255				3-[1-(4-bromophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1,2-dimethylindole		445.374	InChI=1S/C21H21BrN2O2S/c1-15-21(19-5-3-4-6-20(19)23(15)2)16-11-13-24(14-12-16)27(25,26)18-9-7-17(22)8-10-18/h3-11H,12-14H2,1-2H3	C21H21BrN2O2S	ZGGJNHAEEIWHKY-UHFFFAOYSA-N	CC1=C(C2=CC=CC=C2N1C)C3=CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)Br		chebi:35358		lincs	LSM-20543;	;formula	C21H21BrN2O2S
chebi:31286				bifonazole		310.39170	1-((4-Biphenylyl)phenylmethyl)-1H-imidazole	1-(alpha-(4-Biphenylyl)benzyl)imidazole	(+-)1-([1,1'-Biphenyl]-4-ylphenylmethyl)-1H-imidazole	Mycospor	(+-)-bifonazole	(RS)-bifonazole	bifonazol	rac-1-[biphenyl-4-yl(phenyl)methyl]-1H-imidazole	bifonazolum	C22H18N2	bifonazole	racemic bifonazole	rac-bifonazole	(+-)-1-(p,alpha-Diphenylbenzyl)imidazole				wikipedia	Bifonazole;	;kegg	D01775;	;hmdb	HMDB15583;	;formula	C22H18N2;	;cas	60628-96-8;	;drugbank	DB04794;	;pmid	23467055	23066185	23283047	24215461	24849495	23586591	21746947;	;reaxys	618427
chebi:132395				cangorinine E-1		C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(=O)C=5C=CC=CC5)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C(C1C)C=CN=C6)=O)(C)O4)C)[H])=O)C	C43H49NO18	OSRVDUIIEIKWRP-QIMXLZNVSA-N	cangorinine E-I	867.847	InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(57-24(5)47)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(56-23(4)46)30-33(60-38(51)27-13-11-10-12-14-27)43(42,41(34,9)53)62-40(30,8)18-55-39(52)29-17-44-16-15-28(20)29/h10-17,20-21,30-36,53H,18-19H2,1-9H3/t20?,21?,30-,31-,32+,33-,34+,35-,36+,40+,41+,42-,43+/m1/s1		chebi:36054	chebi:25106	chebi:47622		pmid	17250858;	;formula	C43H49NO18;	;reaxys	7740635
chebi:98651				1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		DHPIXDXHWYRYQT-BKZGZDJESA-N	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C	C33H43N5O4	573.727	InChI=1S/C33H43N5O4/c1-6-16-35-33(40)36-27-14-15-30-28(18-27)32(39)37(4)21-31(41-5)23(2)19-38(24(3)22-42-30)20-25-10-12-26(13-11-25)29-9-7-8-17-34-29/h7-15,17-18,23-24,31H,6,16,19-22H2,1-5H3,(H2,35,36,40)/t23-,24+,31+/m0/s1		chebi:24995		lincs	LSM-10030;	;formula	C33H43N5O4
chebi:2968				bacampicillin		InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1	465.52110	bacampicilina	1-[(ethoxycarbonyl)oxy]ethyl 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate	1'-ethoxycarbonyloxyethyl-(6-D-alpha-aminophenylacetamido)penicillanate	PFOLLRNADZZWEX-FFGRCDKISA-N	[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC(C)OC(=O)OCC	bacampicillinum	C21H27N3O7S	bacampicilline	bacampicillin	1-[(ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate		chebi:51212		wikipedia	Bacampicillin;	;beilstein	5784318;	;kegg	D07487	C08122;	;hmdb	HMDB15540;	;formula	C21H27N3O7S;	;drugbank	DB01602;	;cas	50972-17-3;	;patent	US3939270	US3873521	DE2144457;	;pmid	7012993	1211909	9131470	464583	7012998;	;reaxys	5784318
chebi:81512				2,3,4,6,7,8-Hexachlorodibenzofuran		Clc1cc2c3cc(Cl)c(Cl)c(Cl)c3oc2c(Cl)c1Cl	InChI=1S/C12H2Cl6O/c13-5-1-3-4-2-6(14)8(16)10(18)12(4)19-11(3)9(17)7(5)15/h1-2H	PCDF 130	C12H2Cl6O	374.86200	XTAHLACQOVXINQ-UHFFFAOYSA-N	2,3,4,6,7,8-HxCDF				cas	60851-34-5;	;kegg	C18110;	;formula	C12H2Cl6O
chebi:67290				azadiradionolide		(5alpha,7alpha,17alpha)-4,4,8-trimethyl-3,16-dioxo-17-(2-oxo-2,5-dihydrofuran-3-yl)androsta-1,14-dien-7-yl acetate	466.56600	24,25,26,27-tetranorapoeupha-7alpha-acetoxy-21,23-epoxy-1,14,20(22)-trien-3,16,21-trione	C28H34O6	CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)C=C3[C@]12C)C1=CCOC1=O	ANQXYDNAHFDKKH-AFEVRESMSA-N	InChI=1S/C28H34O6/c1-15(29)34-22-14-19-25(2,3)21(31)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)13-17(30)23(27)16-9-12-33-24(16)32/h8-9,11,13,18-19,22-23H,7,10,12,14H2,1-6H3/t18-,19+,22-,23-,26-,27+,28-/m1/s1		chebi:47622	chebi:50523	chebi:36130		pmid	10425127	21381696;	;formula	C28H34O6;	;reaxys	8368313
chebi:75011				Val-Glu		UPJONISHZRADBH-XPUUQOCRSA-N	Valyl-Glutamate	valylglutamic acid	InChI=1S/C10H18N2O5/c1-5(2)8(11)9(15)12-6(10(16)17)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1	CC(C)[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O	VE	C10H18N2O5	L-valyl-L-glutamic acid	246.26030	L-Val-L-Glu		chebi:46761		hmdb	HMDB29126;	;reaxys	1714297;	;formula	C10H18N2O5
chebi:31269				Benzylhydrochlorothiazide		InChI=1S/C14H14ClN3O4S2/c15-10-7-11-13(8-12(10)23(16,19)20)24(21,22)18-14(17-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,17-18H,6H2,(H2,16,19,20)	NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1Cl	Benzylhydrochlorothiazide	C14H14ClN3O4S2	387.864	BWSSMIJUDVUASQ-UHFFFAOYSA-N				cas	1824-50-6;	;kegg	D01246	C12675;	;formula	C14H14ClN3O4S2
chebi:35092				p-Cumylphenol		QBDSZLJBMIMQRS-UHFFFAOYSA-N	InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3	2-Phenyl-2-(4-hydroxyphenyl)propane	C15H16O	CC(C)(c1ccccc1)c1ccc(O)cc1	p-Cumylphenol	212.287				cas	599-64-4;	;pdbechem	1OH;	;kegg	C14258;	;formula	C15H16O
chebi:74614				Ins-1-P-Cer B/B' 42:0(1-)		O[C@H]([*])[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O	Ins-1-P-Cer B/B' 42:0(1-)	inositol-P-ceramide B/B' 42:0(1-)	C48H95NO12P		chebi:74507		formula	C48H95NO12P
chebi:67112				N-acyl-1-deoxy-4-hydroxysphinganine		CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](C)NC([*])=O	328.50990	C19H38NO3R	N-acyl-1-deoxyphytosphingosine		chebi:17761	chebi:84403		formula	C19H38NO3R
chebi:98424				LSM-9803		SHOKCNHESYLQAS-CJYOKPGZSA-N	557.103	C29H33ClN2O5S	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO	InChI=1S/C29H33ClN2O5S/c1-20-16-32(21(2)18-33)29(34)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-37-28(20)17-31(3)38(35,36)24-14-12-23(30)13-15-24/h4-15,20-21,28,33H,16-19H2,1-3H3/t20-,21-,28+/m1/s1		chebi:35358		lincs	LSM-9803;	;formula	C29H33ClN2O5S
chebi:126491				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		C30H43N5O5	ZUUUVKJMPUIRPC-IWHLBADBSA-N	InChI=1S/C30H43N5O5/c1-22-18-35(23(2)21-36)30(38)17-25-16-26(32-29(37)8-11-34-12-14-39-15-13-34)4-5-27(25)40-28(22)20-33(3)19-24-6-9-31-10-7-24/h4-7,9-10,16,22-23,28,36H,8,11-15,17-21H2,1-3H3,(H,32,37)/t22-,23+,28+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	553.694				lincs	LSM-38055;	;formula	C30H43N5O5
chebi:107608				2-chloro-4-methyl-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide		BGVHQPOMPNPFDV-UHFFFAOYSA-N	C19H22ClN3O	InChI=1S/C19H22ClN3O/c1-14-3-8-17(18(20)13-14)19(24)21-15-4-6-16(7-5-15)23-11-9-22(2)10-12-23/h3-8,13H,9-12H2,1-2H3,(H,21,24)	343.851	CC1=CC(=C(C=C1)C(=O)NC2=CC=C(C=C2)N3CCN(CC3)C)Cl		chebi:22702		lincs	LSM-18964;	;formula	C19H22ClN3O
chebi:75872				(R)-sarin		(+)-sarin	(R)-(+)-sarin	C4H10FO2P	InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m1/s1	140.09320	DYAHQFWOVKZOOW-MRVPVSSYSA-N	isopropyl (R)-methylphosphonofluoridate	CC(C)O[P@](C)(F)=O		chebi:75873		cas	6171-93-3;	;wikipedia	Sarin;	;reaxys	6711462;	;formula	C4H10FO2P
chebi:99768				N-[(5S,6S,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		InChI=1S/C32H36FN3O5/c1-21-18-36(32(39)25-12-8-9-13-27(25)33)22(2)20-41-28-17-24(34-30(37)16-23-10-6-5-7-11-23)14-15-26(28)31(38)35(3)19-29(21)40-4/h5-15,17,21-22,29H,16,18-20H2,1-4H3,(H,34,37)/t21-,22-,29+/m0/s1	C32H36FN3O5	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4F	561.645	QUELGMPZNWRZSJ-IHMCZWCLSA-N		chebi:24995		lincs	LSM-11147;	;formula	C32H36FN3O5
chebi:100479				2-[(2R,4aS,12aR)-8-[[(3-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		InChI=1S/C24H25ClN2O6/c1-27-19-8-7-17(12-22(28)31-2)33-21(19)13-32-20-9-6-16(11-18(20)24(27)30)26-23(29)14-4-3-5-15(25)10-14/h3-6,9-11,17,19,21H,7-8,12-13H2,1-2H3,(H,26,29)/t17-,19+,21+/m1/s1	PZXWXIAUASIELU-LMNJBCLMSA-N	472.919	C24H25ClN2O6	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)Cl)CC(=O)OC				lincs	LSM-11853;	;formula	C24H25ClN2O6
chebi:115932				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		ACBVZQMFXFPRGI-QWQRMKEZSA-N	C20H31N3O4	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN[C@H](CO2)C)C)OC)C	377.479	InChI=1S/C20H31N3O4/c1-6-19(24)22-15-7-8-16-17(9-15)27-12-14(3)21-10-13(2)18(26-5)11-23(4)20(16)25/h7-9,13-14,18,21H,6,10-12H2,1-5H3,(H,22,24)/t13-,14+,18-/m1/s1		chebi:24995		lincs	LSM-27389;	;formula	C20H31N3O4
chebi:85604				tetrachloro(cyclohexane-1,2-diamine-kappa(2)N,N')platinum		Cl[Pt--]1(Cl)(Cl)(Cl)[NH2+]C2CCCCC2[NH2+]1	451.08500	InChI=1S/C6H14N2.4ClH.Pt/c7-5-3-1-2-4-6(5)8;;;;;/h5-6H,1-4,7-8H2;4*1H;/q;;;;;+4/p-4	C6H14Cl4N2Pt	VPOCYEOOFRNHNL-UHFFFAOYSA-J				formula	C6H14Cl4N2Pt
chebi:115779				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C19H31N3O5S	413.533	InChI=1S/C19H31N3O5S/c1-6-28(24,25)21-15-7-8-17-16(9-15)19(23)22(4)11-18(26-5)13(2)10-20-14(3)12-27-17/h7-9,13-14,18,20-21H,6,10-12H2,1-5H3/t13-,14-,18+/m1/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@H]([C@H](CN(C2=O)C)OC)C)C	IWUYHSCDOFQSQQ-LBTNJELSSA-N		chebi:24995		lincs	LSM-27236;	;formula	C19H31N3O5S
chebi:110845				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide		553.694	OWRIETMUXQHNFA-SELNLUPBSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C	InChI=1S/C25H35N3O7S2/c1-17-9-7-8-10-24(17)37(32,33)26-20-11-12-21-22(13-20)35-16-19(3)28(36(6,30)31)14-18(2)23(34-5)15-27(4)25(21)29/h7-13,18-19,23,26H,14-16H2,1-6H3/t18-,19+,23-/m1/s1	C25H35N3O7S2		chebi:24995		lincs	LSM-22289;	;formula	C25H35N3O7S2
chebi:50765				N,N-dihydroxyhexahomomethionine		2-(dihydroxyamino)-10-(methylsulfanyl)decanoic acid	InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)	CSCCCCCCCCC(N(O)O)C(O)=O	265.37066	C11H23NO4S	HNSLELPGRITQOV-UHFFFAOYSA-N		chebi:50766		formula	C11H23NO4S
chebi:48070				12-oxo steroid		12-oxo steroids		chebi:35789		formula	
chebi:129261				1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		PFQWGWQENUDDJX-DVHCVUMVSA-N	InChI=1S/C29H36N4O6S/c1-19-16-33(20(2)18-34)28(35)15-22-14-23(31-40(4,37)38)12-13-26(22)39-27(19)17-32(3)29(36)30-25-11-7-9-21-8-5-6-10-24(21)25/h5-14,19-20,27,31,34H,15-18H2,1-4H3,(H,30,36)/t19-,20-,27+/m1/s1	568.687	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO	C29H36N4O6S				lincs	LSM-40812;	;formula	C29H36N4O6S
chebi:45057				5'-O-\{(S)-hydroxy[(3-\{[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]amino\}propanoyl)oxy]phosphoryl\}cytidine		C18H30N4O15P2	5'-O-{(S)-hydroxy[(3-{[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]amino}propanoyl)oxy]phosphoryl}cytidine	InChI=1S/C18H30N4O15P2/c1-18(2,8-35-38(29,30)31)14(26)15(27)20-5-3-11(23)37-39(32,33)34-7-9-12(24)13(25)16(36-9)22-6-4-10(19)21-17(22)28/h4,6,9,12-14,16,24-26H,3,5,7-8H2,1-2H3,(H,20,27)(H,32,33)(H2,19,21,28)(H2,29,30,31)/t9-,12-,13-,14+,16-/m1/s1	[H]O[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)O[P@@](=O)(O[H])OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])c([H])c(nc2=O)N([H])[H])[C@]([H])(O[H])[C@]1([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])O[H]	JURRMAHLXBVXRF-FIEZRUJPSA-N	604.39628	PHOSPHORIC ACID MONO-[3-(3-{[5-(4-AMINO-2-OXO-2H-PYRIMIDIN-1-YL)-3,4- DIHYDROXY-TETRAHYDRO-FURAN-2- YLMETHOXY]-HYDROXY-PHOSPHORYLOXY}-3-OXO-PROPYLCARBAMOYL)-3-HYDROXY-2,2- DIMETHYL-PROPYL] ESTER		chebi:23521	chebi:39457	chebi:29347		pdbechem	PMT;	;formula	C18H30N4O15P2
chebi:67438				taraxasterol acetate		Lactucon	SFEUTIOWNUGQMZ-ZHLOSDGBSA-N	(3beta,18alpha,19alpha)-Urs-20(30)-en-3-yl acetate	C32H52O2	468.75410	[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(=C)[C@@H](C)[C@]21[H]	InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h21,23-27H,1,10-19H2,2-9H3/t21-,23-,24+,25-,26+,27-,29-,30+,31-,32-/m1/s1				chemidplus	0006426433;	;formula	C32H52O2;	;pmid	21391659
chebi:35830				diarsenic		diarsenic	InChI=1S/As2/c1-2	[As]#[As]	FFCZHQLUEDCQKI-UHFFFAOYSA-N	As2	149.84320	arsenic dimer	As#As		chebi:35831		cas	23878-46-8;	;formula	As2
chebi:82231				Cycluron		InChI=1S/C11H22N2O/c1-13(2)11(14)12-10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,12,14)	198.30520	CN(C)C(=O)NC1CCCCCCC1	C11H22N2O	DQZCVNGCTZLGAQ-UHFFFAOYSA-N				cas	2163-69-1;	;kegg	C19109;	;formula	C11H22N2O
chebi:124337				N-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		533.614	C26H32FN3O6S	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	AVAQDGZIUQEYTO-HOZJOUCCSA-N	InChI=1S/C26H32FN3O6S/c1-16-13-30(17(2)15-31)26(33)22-12-20(28-25(32)18-4-5-18)8-11-23(22)36-24(16)14-29(3)37(34,35)21-9-6-19(27)7-10-21/h6-12,16-18,24,31H,4-5,13-15H2,1-3H3,(H,28,32)/t16-,17-,24-/m1/s1		chebi:35358		lincs	LSM-35779;	;formula	C26H32FN3O6S
chebi:117943				2-[(2R,5R,6S)-5-[[(cyclopentylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(4-fluorophenyl)methyl]acetamide		407.480	C1CCC(C1)NC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC=C(C=C3)F	YXHXOQQNNYPEQC-GUDVDZBRSA-N	C21H30FN3O4	InChI=1S/C21H30FN3O4/c22-15-7-5-14(6-8-15)12-23-20(27)11-17-9-10-18(19(13-26)29-17)25-21(28)24-16-3-1-2-4-16/h5-8,16-19,26H,1-4,9-13H2,(H,23,27)(H2,24,25,28)/t17-,18-,19-/m1/s1				lincs	LSM-29392;	;formula	C21H30FN3O4
chebi:69202				protosappanin A		C15H12O5	MUKYVRVYBBYJSI-UHFFFAOYSA-N	Oc1ccc-2c(OCC(=O)Cc3cc(O)c(O)cc-23)c1	InChI=1S/C15H12O5/c16-9-1-2-11-12-6-14(19)13(18)4-8(12)3-10(17)7-20-15(11)5-9/h1-2,4-6,16,18-19H,3,7H2	272.25280	Sappanol B	6H-Dibenz(b,d)oxocin-7(8H)-one, 3,10,11-trihydroxy-				cas	102036-28-2;	;pmid	21800859;	;formula	C15H12O5
chebi:30022				D-selenomethionine		D-selenomethionine	RJFAYQIBOAGBLC-SCSAIBSYSA-N	C5H11NO2Se	InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1	(2R)-2-amino-4-(methylseleno)butanoic acid	196.10638	C[Se]CC[C@@H](N)C(O)=O		chebi:27585		formula	C5H11NO2Se
chebi:32206				tetracenomycin F1 methyl ester		InChI=1S/C21H16O7/c1-8-15-11(6-13(23)16(8)21(27)28-2)4-9-3-10-5-12(22)7-14(24)17(10)20(26)18(9)19(15)25/h4-7,22-25H,3H2,1-2H3	Tetracenomycin F1 methylester	methyl 3,8,10,12-tetrahydroxy-1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylate	380.34754	FHUWFKLKKCQTOL-UHFFFAOYSA-N	COC(=O)c1c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c2c1C	C21H16O7		chebi:25248	chebi:48147		kegg	C12373;	;formula	C21H16O7
chebi:66817				ochrocarpin G		8,9-dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxobutyl)-4-(1R-acetyloxypropyl)-2H-furo[2',3':5,6]benzo[1,2-b]pyran-2-one	(1R)-1-{5-hydroxy-8-(2-hydroxypropan-2-yl)-6-[(2S)-2-methylbutanoyl]-2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-4-yl}propyl acetate	VBJCSMQHVABALD-DNMUGYJGSA-N	CC[C@H](C)C(=O)c1c(O)c2c(cc(=O)oc2c2CC(Oc12)C(C)(C)O)[C@@H](CC)OC(C)=O	C24H30O8	446.49020	InChI=1S/C24H30O8/c1-7-11(3)20(27)19-21(28)18-13(15(8-2)30-12(4)25)10-17(26)32-22(18)14-9-16(24(5,6)29)31-23(14)19/h10-11,15-16,28-29H,7-9H2,1-6H3/t11-,15+,16?/m0/s1		chebi:47622	chebi:26878		pmid	12141854;	;formula	C24H30O8;	;reaxys	9307642
chebi:62539				alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp		C40H68N2O29	alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose	InChI=1S/C40H68N2O29/c1-9-19(49)25(55)27(57)38(61-9)68-31-18(42-12(4)48)37(69-32-22(52)14(6-44)63-35(60)29(32)59)66-16(8-46)30(31)67-40-34(71-39-28(58)26(56)20(50)10(2)62-39)33(23(53)15(7-45)65-40)70-36-17(41-11(3)47)24(54)21(51)13(5-43)64-36/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/t9-,10-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24+,25+,26+,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40-/m0/s1	alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	CJEIWANWUXWZQA-CQCLMDPOSA-N	ALe(y)	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	Fucalpha1->2(GalNAcalpha1->3)Galbeta1->4(Fucalpha1->3)GlcNAcbeta1->3D-Galbeta	1040.96390	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose				pmid	2446741;	;formula	C40H68N2O29
chebi:85338				L-alloisoleucine zwitterion		131.17290	InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1	(2S,3R)-2-azaniumyl-3-methylpentanoate	CC[C@@H](C)[C@H]([NH3+])C([O-])=O	L-alloisoleucine	AGPKZVBTJJNPAG-UHNVWZDZSA-N	C6H13NO2				metacyc	CPD-16506;	;formula	C6H13NO2
chebi:91389				N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzofuro[3,2-d]pyrimidinyl)-1-piperazinecarbothioamide		FOFDIMHVKGYHRU-UHFFFAOYSA-N	C1CN(CCN1C2=NC=NC3=C2OC4=CC=CC=C43)C(=S)NCC5=CC6=C(C=C5)OCO6	InChI=1S/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32)	447.511	C23H21N5O3S				lincs	LSM-1118;	;formula	C23H21N5O3S
chebi:101686				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4	WKDBULKSLWTRKP-PBDKAQRYSA-N	C29H40N4O5	InChI=1S/C29H40N4O5/c1-20-16-33(17-22-6-5-11-30-15-22)21(2)19-38-26-8-7-24(31-28(34)23-9-12-37-13-10-23)14-25(26)29(35)32(3)18-27(20)36-4/h5-8,11,14-15,20-21,23,27H,9-10,12-13,16-19H2,1-4H3,(H,31,34)/t20-,21+,27-/m1/s1	524.653		chebi:24995		lincs	LSM-13049;	;formula	C29H40N4O5
chebi:45856				N-\{[5-amino-1-(5-O-phosphono-beta-D-arabinofuranosyl)-1H-imidazol-4-yl]carbonyl\}-L-aspartic acid		C13H19N4O12P	NAQGHJTUZRHGAC-PSYSQGJASA-N	InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9-,12+/m0/s1	N-{[5-amino-1-(5-O-phosphono-beta-D-arabinofuranosyl)-1H-imidazol-4-yl]carbonyl}-L-aspartic acid	[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)c1nc([H])n(c1N([H])[H])[C@]1([H])O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C(=O)O[H]	454.28348		chebi:21647		pdbechem	SSS;	;formula	C13H19N4O12P
chebi:123554				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]-1-methyl-4-imidazolesulfonamide		CN1C=C(N=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)N3CCN(CC3)C4=CC=CC=C4	RVDWTGCIOVVFDR-AABGKKOBSA-N	C22H31N5O5S	477.579	InChI=1S/C22H31N5O5S/c1-25-14-21(23-16-25)33(30,31)24-19-8-7-18(32-20(19)15-28)13-22(29)27-11-9-26(10-12-27)17-5-3-2-4-6-17/h2-6,14,16,18-20,24,28H,7-13,15H2,1H3/t18-,19+,20+/m1/s1				lincs	LSM-34996;	;formula	C22H31N5O5S
chebi:91289				O-octadecadiendioylcarnitine		453.6120	C25H43NO6	C(C(CC([O-])=O)OC(=O)*)[N+](C)(C)C	octadecadiendioylcarnitine		chebi:17387		formula	C25H43NO6
chebi:24682				hydroxybutanal		hydroxybutanals		chebi:22939		
chebi:101471				1-[(2S,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C25H33ClF3N3O3	InChI=1S/C25H33ClF3N3O3/c1-17(13-32(18(2)16-33)14-19-7-5-6-8-22(19)26)23(35-4)15-31(3)24(34)30-21-11-9-20(10-12-21)25(27,28)29/h5-12,17-18,23,33H,13-16H2,1-4H3,(H,30,34)/t17-,18-,23+/m0/s1	C[C@@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@@H](CN(C)C(=O)NC2=CC=C(C=C2)C(F)(F)F)OC	NINYSMYJRLQSCV-IUKKYPGJSA-N	515.997				lincs	LSM-12834;	;formula	C25H33ClF3N3O3
chebi:29411				trioxidanyl		hydridotrioxygen(.)	49.00614	HO3(.)	hydrido-1kappaH-trioxygen(2O--O)(.)	trioxidanyl	HOOO(.)	HO3	InChI=1S/HO3/c1-3-2/h1H	[H]OO[O]	WURFKUQACINBSI-UHFFFAOYSA-N				gmelin	662585;	;formula	HO3
chebi:67674				Adenolin D		InChI=1S/C23H34O7/c1-12(24)30-15-8-13-9-22(18(25)14(13)10-28-4)16(15)21-7-5-6-20(2,3)17(21)19(26)23(22,27)29-11-21/h13-17,19,26-27H,5-11H2,1-4H3/t13-,14+,15+,16-,17+,19-,21+,22-,23+/m0/s1	C23H34O7	VVSBOWDVUWUVCK-ZTDGPNIRSA-N	422.51190	[H][C@]12C[C@@H](OC(C)=O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)[C@@H]2COC				pmid	21534539;	;formula	C23H34O7
chebi:103002				LSM-14348		YDHXSWOLXDIZHC-UNVSHWJJSA-N	C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21+,22+,23+/m1/s1	473.563		chebi:24995		lincs	LSM-14348;	;formula	C25H35N3O6
chebi:69616				Trichothecene analogue		350.40610	C19H26O6	[H][C@@]12C[C@@H](OC(=O)\\C=C/C)[C@@]3(C)[C@]1(O)CO[C@@]1([H])[C@H](O)C(C)=C[C@@]([H])(O2)[C@@]31C	InChI=1S/C19H26O6/c1-5-6-14(20)25-12-8-13-19(22)9-23-16-15(21)10(2)7-11(24-13)17(16,3)18(12,19)4/h5-7,11-13,15-16,21-22H,8-9H2,1-4H3/b6-5-/t11-,12-,13-,15-,16+,17-,18-,19+/m1/s1	XUBZUEDJAOOHAW-MDGBXKHPSA-N				pmid	21978324;	;formula	C19H26O6
chebi:102806				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C29H30N2O7/c32-17-27-24(31-29(34)20-8-13-25-26(14-20)36-18-35-25)12-11-23(38-27)15-28(33)30-16-19-6-9-22(10-7-19)37-21-4-2-1-3-5-21/h1-10,13-14,23-24,27,32H,11-12,15-18H2,(H,30,33)(H,31,34)/t23-,24-,27+/m1/s1	C29H30N2O7	IKYPBPDRSBKALY-OASJLCFRSA-N	C1C[C@H]([C@@H](O[C@H]1CC(=O)NCC2=CC=C(C=C2)OC3=CC=CC=C3)CO)NC(=O)C4=CC5=C(C=C4)OCO5	518.559		chebi:35618		lincs	LSM-14152;	;formula	C29H30N2O7
chebi:61765				beta-(1->6)-galactotriose		FBJQEBRMDXPWNX-GDNUZVBLSA-N	beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranose	InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13-,14-,15-,16-,17-,18-/m1/s1	beta-D-Gal-(1->6)-beta-D-Gal-(1->6)-beta-D-Gal	(Gal)3	504.43710	C18H32O16	beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->6)-beta-D-galactose				kegg	G00442;	;pmid	12433484	7763824;	;formula	C18H32O16;	;reaxys	1358960
chebi:126029				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	C30H43N5O5	ZUUUVKJMPUIRPC-SXDGJLEOSA-N	InChI=1S/C30H43N5O5/c1-22-18-35(23(2)21-36)30(38)17-25-16-26(32-29(37)8-11-34-12-14-39-15-13-34)4-5-27(25)40-28(22)20-33(3)19-24-6-9-31-10-7-24/h4-7,9-10,16,22-23,28,36H,8,11-15,17-21H2,1-3H3,(H,32,37)/t22-,23+,28+/m0/s1	553.694				lincs	LSM-37596;	;formula	C30H43N5O5
chebi:63455				tetronic acid derivative		tetronic acid derivatives		chebi:63441		formula	
chebi:85877				triacylglycerol 56:10		C59H94O6	triacylglycerol(56:10)	TG(56:10)	TAG(56:10)	[*]C(=O)OCC(COC([*])=O)OC([*])=O	899.3741		chebi:17855		formula	C59H94O6
chebi:114854				2-(thiophen-2-ylsulfonylamino)benzoic acid [2-(3-acetylanilino)-2-oxo-1-phenylethyl] ester		C27H22N2O6S2	534.607	NXMSBWZPDMYQRQ-UHFFFAOYSA-N	InChI=1S/C27H22N2O6S2/c1-18(30)20-11-7-12-21(17-20)28-26(31)25(19-9-3-2-4-10-19)35-27(32)22-13-5-6-14-23(22)29-37(33,34)24-15-8-16-36-24/h2-17,25,29H,1H3,(H,28,31)	CC(=O)C1=CC(=CC=C1)NC(=O)C(C2=CC=CC=C2)OC(=O)C3=CC=CC=C3NS(=O)(=O)C4=CC=CS4		chebi:76224		lincs	LSM-26316;	;formula	C27H22N2O6S2
chebi:84791				(3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-)		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC\\C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	SMXVAIMPVOMQLT-OBGVZRINSA-J	InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,21-22,30-32,36-38,42,53-54H,4,7,10,13,16,19-20,23-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,22-21+/t32-,36-,37-,38+,42-/m1/s1	1073.97800	C43H62N7O17P3S	(3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA		chebi:83139	chebi:85493	chebi:58521		formula	C43H62N7O17P3S
chebi:114224				2-[[4-amino-5-(4-bromophenyl)-6-pyrazolo[3,4-d]pyrimidinyl]thio]-1-(4-bromophenyl)ethanone		BDSDAYGNIWJNKN-UHFFFAOYSA-N	519.213	C19H13Br2N5OS	C1=CC(=CC=C1C(=O)CSC2=NC3=NN=CC3=C(N2C4=CC=C(C=C4)Br)N)Br	InChI=1S/C19H13Br2N5OS/c20-12-3-1-11(2-4-12)16(27)10-28-19-24-18-15(9-23-25-18)17(22)26(19)14-7-5-13(21)6-8-14/h1-9H,10,22H2		chebi:76224		lincs	LSM-25685;	;formula	C19H13Br2N5OS
chebi:93188				LSM-3515		ZEOYXGWHTZKZQP-QGZVFWFLSA-N	381.376	InChI=1S/C21H17F2N3O2/c1-21(2)18-13(12-5-3-4-6-15(12)24-18)10-17-19(27)25(20(28)26(17)21)16-8-7-11(22)9-14(16)23/h3-9,17,24H,10H2,1-2H3/t17-/m1/s1	C21H17F2N3O2	CC1(C2=C(C[C@H]3N1C(=O)N(C3=O)C4=C(C=C(C=C4)F)F)C5=CC=CC=C5N2)C				lincs	LSM-3515;	;formula	C21H17F2N3O2
chebi:3692				Cibarian		Cibarian	PUSAAHYGRLPDMQ-JPXBYFMYSA-N	beta-D-Glucopyranose, 1,6-bis(3-nitropropanoate)	C12H18N2O12	InChI=1S/C12H18N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(19)12(25-6)26-8(16)2-4-14(22)23/h6,9-12,17-19H,1-5H2/t6-,9-,10+,11-,12+/m1/s1	382.278	O[C@H]1[C@H](O)[C@@H](COC(=O)CC[N+]([O-])=O)O[C@@H](OC(=O)CC[N+]([O-])=O)[C@@H]1O				cas	39797-90-5;	;kegg	C08473;	;knapsack	C00001531;	;formula	C12H18N2O12
chebi:37043				pyrimidine 2'-deoxyribonucleoside 5'-triphosphate		pyrimidine 2'-deoxyribonucleoside 5'-triphosphates		chebi:16381	chebi:26435		formula	
chebi:95533				2-cyclopropyl-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		GCPZFZZKEDFKSA-ZYLNGJIFSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)CC4CC4)[C@@H](C)CO	C27H36N2O5S	500.652	InChI=1S/C27H36N2O5S/c1-18-5-9-22(10-6-18)23-11-12-26-24(14-23)34-25(16-28(4)27(31)13-21-7-8-21)19(2)15-29(20(3)17-30)35(26,32)33/h5-6,9-12,14,19-21,25,30H,7-8,13,15-17H2,1-4H3/t19-,20-,25+/m0/s1				lincs	LSM-6912;	;formula	C27H36N2O5S
chebi:95667				LSM-7046		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)CN4CCOCC4)[C@H](C)CO	C29H39N3O6S	InChI=1S/C29H39N3O6S/c1-22-18-32(23(2)21-33)39(35,36)28-12-11-25(10-9-24-7-5-4-6-8-24)17-26(28)38-27(22)19-30(3)29(34)20-31-13-15-37-16-14-31/h4-12,17,22-23,27,33H,13-16,18-21H2,1-3H3/t22-,23+,27+/m0/s1	BANHLTBDTXCVOB-QHWMMSMNSA-N	557.704				lincs	LSM-7046;	;formula	C29H39N3O6S
chebi:97202				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-(1-methylimidazol-4-yl)sulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C23H33N5O6S	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C3=CN(C=N3)C	InChI=1S/C23H33N5O6S/c1-15-10-28(35(31,32)22-12-26(4)14-24-22)16(2)13-34-20-8-7-18(25-17(3)29)9-19(20)23(30)27(5)11-21(15)33-6/h7-9,12,14-16,21H,10-11,13H2,1-6H3,(H,25,29)/t15-,16-,21-/m1/s1	507.605	QWCMRWQEQWRTJY-WHSLLNHNSA-N		chebi:24995		lincs	LSM-8581;	;formula	C23H33N5O6S
chebi:16256		chebi:11610	chebi:19682	chebi:1193	chebi:11609		2-methyl-3-oxopropanoic acid		VOKUMXABRRXHAR-UHFFFAOYSA-N	102.08860	CC(C=O)C(O)=O	C4H6O3	3-oxo-2-methylpropanoate	Methylmalonate semialdehyde	InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)	2-Methyl-3-oxopropanoate	2-methyl-3-oxopropanoic acid	3-Oxo-2-methylpropanoate		chebi:17478	chebi:47881		kegg	C00349;	;formula	C4H6O3
chebi:126655				(6R,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C28H29FN2O3	460.541	C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=C(C=C5)F	InChI=1S/C28H29FN2O3/c29-23-14-12-22(13-15-23)28(34)30-16-24-27(25(18-32)31(24)26(33)17-30)21-10-8-20(9-11-21)7-3-6-19-4-1-2-5-19/h8-15,19,24-25,27,32H,1-2,4-6,16-18H2/t24-,25-,27-/m0/s1	XFRFIHVPRYILDM-KLJDGLGGSA-N				lincs	LSM-38218;	;formula	C28H29FN2O3
chebi:86337				1-[(9Z,12Z)-octadecadienoyl]-2-octadecanoyl-sn-glycerol		DG(18:2w6/18:0)	DAG(18:2w6/18:0)	(2S)-3-hydroxy-2-(octadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate	DAG(18:2/18:0)	ZXCJPCXCYXXSHZ-ABRBOSAFSA-N	1-Linoleoyl-2-stearoyl-sn-glycerol	620.987	C39H72O5	C(O)[C@H](OC(CCCCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC	Diacylglycerol(18:2w6/18:0)	DG(18:2n6/18:0)	InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,37,40H,3-10,12,14-16,18,20-36H2,1-2H3/b13-11-,19-17-/t37-/m0/s1	DG(18:2(9Z,12Z)/18:0/0:0)	DG(18:2/18:0)	DAG(18:2n6/18:0)	Diacylglycerol(18:2n6/18:0)		chebi:17815	chebi:85701		hmdb	HMDB07245;	;pmid	25502724;	;formula	C39H72O5
chebi:63034				phosphatidylsulfocholine		314.24900	C[S+](C)CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O	1,2-diacylglycero-3-phosphosulfocholines	phosphatidylsulfocholines	1,2-diacylglycero-3-phosphosulfocholine	C9H15O8PSR2		chebi:37739		formula	C9H15O8PSR2
chebi:121286				1-(4-fluorophenyl)-3-methyl-5-thieno[2,3-c]pyrazolecarboxylic acid [2-(methylamino)-2-oxoethyl] ester		InChI=1S/C16H14FN3O3S/c1-9-12-7-13(16(22)23-8-14(21)18-2)24-15(12)20(19-9)11-5-3-10(17)4-6-11/h3-7H,8H2,1-2H3,(H,18,21)	OUFVGLKZVQNJBA-UHFFFAOYSA-N	CC1=NN(C2=C1C=C(S2)C(=O)OCC(=O)NC)C3=CC=C(C=C3)F	347.366	C16H14FN3O3S				lincs	LSM-32729;	;formula	C16H14FN3O3S
chebi:73891				Gly-D-Ala		Ga	C[C@@H](NC(=O)CN)C(O)=O	146.14450	glycyl-D-alanine	VPZXBVLAVMBEQI-GSVOUGTGSA-N	C5H10N2O3	InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1		chebi:46761		reaxys	1724446;	;formula	C5H10N2O3
chebi:99319				2-[(3R,6aR,8S,10aR)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide		InChI=1S/C25H37ClN2O4/c26-20-8-4-7-19(11-20)14-28-15-21(29)16-31-17-24-23(28)10-9-22(32-24)12-25(30)27-13-18-5-2-1-3-6-18/h4,7-8,11,18,21-24,29H,1-3,5-6,9-10,12-17H2,(H,27,30)/t21-,22+,23-,24+/m1/s1	C25H37ClN2O4	C1CCC(CC1)CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3CC4=CC(=CC=C4)Cl)O	465.026	UWGYAIIPASVTSB-QPXUXIHVSA-N				lincs	LSM-10698;	;formula	C25H37ClN2O4
chebi:106672				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C22H37N3O5S/c1-7-11-25-13-16(3)21(29-6)14-24(5)22(26)19-12-18(23-31(27,28)8-2)9-10-20(19)30-15-17(25)4/h9-10,12,16-17,21,23H,7-8,11,13-15H2,1-6H3/t16-,17-,21+/m0/s1	C22H37N3O5S	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@@H]1C)C)OC)C	IIWCVUJRFUKBIA-XGHQBKJUSA-N	455.613		chebi:24995		lincs	LSM-18030;	;formula	C22H37N3O5S
chebi:65686				cudratricusxanthone A		C23H24O6	396.43310	CTXA	2,3,6,8-tetrahydroxy-5-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one	FUEJTEBWTNXAPG-UHFFFAOYSA-N	CC(C)=CCc1c(O)c(O)cc2oc3c(c(O)cc(O)c3c(=O)c12)C(C)(C)C=C	InChI=1S/C23H24O6/c1-6-23(4,5)19-14(25)9-13(24)18-21(28)17-12(8-7-11(2)3)20(27)15(26)10-16(17)29-22(18)19/h6-7,9-10,24-27H,1,8H2,2-5H3		chebi:51149		reaxys	9817853;	;formula	C23H24O6;	;pmid	15787460	18683128	17409526	19084080
chebi:87182				(2S)-2,6-dimethylheptanoyl-CoA		GPXWBKWDXPBLKS-WDMCVEARSA-N	InChI=1S/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t18-,19+,22+,23+,24-,28+/m0/s1	(2S)-2,6-dimethylheptanoyl-coenzyme A	CC(C)CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C30H52N7O17P3S	907.75700		chebi:85504		hmdb	HMDB06258;	;formula	C30H52N7O17P3S
chebi:118517				4-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]benzenesulfonamide		InChI=1S/C24H30FN3O5S/c25-18-6-9-21(10-7-18)34(31,32)26-22-11-8-20(33-23(22)17-29)16-24(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-7,9-10,20,22-23,26,29H,8,11-17H2/t20-,22-,23+/m0/s1	PZEUIISKRRGKSB-ACIOBRDBSA-N	C24H30FN3O5S	491.578	C1C[C@@H]([C@H](O[C@@H]1CC(=O)N2CCN(CC2)C3=CC=CC=C3)CO)NS(=O)(=O)C4=CC=C(C=C4)F				lincs	LSM-29966;	;formula	C24H30FN3O5S
chebi:92694				5-(2-aminoethyl)-4-methyl-2-thiazolamine		LHVRFUVVRXGZPV-UHFFFAOYSA-N	C6H11N3S	157.238	InChI=1S/C6H11N3S/c1-4-5(2-3-7)10-6(8)9-4/h2-3,7H2,1H3,(H2,8,9)	CC1=C(SC(=N1)N)CCN				lincs	LSM-2874;	;formula	C6H11N3S
chebi:41293				N(2)-(morpholin-4-ylcarbonyl)-N(1)-[(1S,2E)-1-(2-phenylethyl)-3-(phenylsulfonyl)prop-2-enyl]-D-leucinamide		N~2~-(morpholin-4-ylcarbonyl)-N-[(1S,2E)-1-(2-phenylethyl)-3-(phenylsulfonyl)prop-2-en-1-yl]-L-leucinamide	[H]N(C(=O)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(\\[H])=C(/[H])S(=O)(=O)c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	C28H37N3O5S	N~2~-(MORPHOLIN-4-YLCARBONYL)-N~1~-[(1S,2E)-1-(2-PHENYLETHYL)-3-(PHENYLSULFONYL)PROP-2-ENYL]-D-LEUCINAMIDE	527.67660	YUMYYTORLYHUFW-MSKIIMLESA-N	InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/b20-15+/t24-,26-/m0/s1				pdbechem	C1P;	;formula	C28H37N3O5S
chebi:128709				(6R,7R,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CNCC(=O)N4[C@@H]3CO	InChI=1S/C18H22N2O2/c21-11-16-18(15-9-19-10-17(22)20(15)16)14-7-5-13(6-8-14)12-3-1-2-4-12/h3,5-8,15-16,18-19,21H,1-2,4,9-11H2/t15-,16+,18+/m0/s1	C18H22N2O2	298.380	BAFUBLVGEUEBCN-LZLYRXPVSA-N				lincs	LSM-40263;	;formula	C18H22N2O2
chebi:126573				(1R)-1-(hydroxymethyl)-7-methoxy-1'-[oxo(2-pyrazinyl)methyl]-N-propyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C24H28N6O4/c1-3-6-27-23(33)30-14-24(12-29(13-24)22(32)18-10-25-7-8-26-18)20-16-5-4-15(34-2)9-17(16)28-21(20)19(30)11-31/h4-5,7-10,19,28,31H,3,6,11-14H2,1-2H3,(H,27,33)/t19-/m0/s1	CCCNC(=O)N1CC2(CN(C2)C(=O)C3=NC=CN=C3)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC	C24H28N6O4	464.518	LBKLLFCFXJVMTQ-IBGZPJMESA-N				lincs	LSM-38137;	;formula	C24H28N6O4
chebi:120734				3-[5-(2-furanyl)-1H-pyrazol-3-yl]-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione		COC1=CC=CC=C1N2C(=NNC2=S)C3=NNC(=C3)C4=CC=CO4	339.373	NXTMOTYZHUYKLO-UHFFFAOYSA-N	InChI=1S/C16H13N5O2S/c1-22-14-6-3-2-5-12(14)21-15(19-20-16(21)24)11-9-10(17-18-11)13-7-4-8-23-13/h2-9H,1H3,(H,17,18)(H,20,24)	C16H13N5O2S				lincs	LSM-32176;	;formula	C16H13N5O2S
chebi:121489				3-methyl-N-(2-phenylethyl)-2-butenamide		InChI=1S/C13H17NO/c1-11(2)10-13(15)14-9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,14,15)	C13H17NO	CC(=CC(=O)NCCC1=CC=CC=C1)C	FCKSARQRQMJRHX-UHFFFAOYSA-N	203.281		chebi:29348		lincs	LSM-32932;	;formula	C13H17NO
chebi:49339				methyl L-phenylalaninate		InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1	VSDUZFOSJDMAFZ-VIFPVBQESA-N	179.21570	C10H13NO2	(S) -phenylalanine methyl ester	methyl L-phenylalaninate	COC(=O)[C@@H](N)Cc1ccccc1		chebi:46874		cas	2577-90-4;	;patent	WO9820149	EP0278190;	;pdbechem	0A9;	;reaxys	2212290;	;formula	C10H13NO2
chebi:80736				Cascaroside B		OC[C@H]1O[C@@H](Oc2cccc3[C@@H](C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4cc(CO)cc(O)c4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O	C27H32O14	InChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-13(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,19-20,22-33,35-38H,6-8H2/t14-,15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1	580.53460	MNAYRSRTNMVAPR-OPEXUXIQSA-N				cas	53861-34-0;	;kegg	C16799;	;formula	C27H32O14
chebi:60696				4-trifluoromethylbenzoic acid		p-trifluoromethylbenzoic acid	4-(trifluoromethyl)benzoic acid	InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)	p-carboxybenzotrifluoride	SWKPKONEIZGROQ-UHFFFAOYSA-N	p-trifluoroformylbenzoic acid	190.11930	OC(=O)c1ccc(cc1)C(F)(F)F	alpha,alpha,alpha-Trifluoro-p-toluic acid	C8H5F3O2		chebi:22723		cas	455-24-3;	;reaxys	2049241;	;formula	C8H5F3O2
chebi:69736				N-[2-(4-Hydroxyphenyl)-2-oxoethyl]butanamide		CLIQWBFKECNQNU-UHFFFAOYSA-N	C12H15NO3	InChI=1S/C12H15NO3/c1-2-3-12(16)13-8-11(15)9-4-6-10(14)7-5-9/h4-7,14H,2-3,8H2,1H3,(H,13,16)	221.25240	CCCC(=O)NCC(=O)c1ccc(O)cc1		chebi:22187		pmid	21591808;	;formula	C12H15NO3
chebi:70532				(20S)-5-ergostene-3beta,7alpha,16beta,20-tetrol		InChI=1S/C28H48O4/c1-16(2)17(3)7-12-28(6,32)25-23(31)15-21-24-20(9-11-27(21,25)5)26(4)10-8-19(29)13-18(26)14-22(24)30/h14,16-17,19-25,29-32H,7-13,15H2,1-6H3/t17-,19+,20+,21+,22-,23+,24-,25+,26+,27+,28+/m1/s1	[H][C@]12CC[C@@]3(C)[C@@]([H])(C[C@H](O)[C@]3([H])[C@@](C)(O)CC[C@@H](C)C(C)C)[C@]1([H])[C@H](O)C=C1C[C@@H](O)CC[C@]21C	NAPNLPVMHUZNFG-BHTYWNIDSA-N	C28H48O4	448.67830				pmid	20961091;	;formula	C28H48O4
chebi:118117				1-(4-fluorophenyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]urea		SFXBWBNLRUAJJR-BBWFWOEESA-N	InChI=1S/C19H26FN3O5/c20-13-1-3-14(4-2-13)21-19(26)22-16-6-5-15(28-17(16)12-24)11-18(25)23-7-9-27-10-8-23/h1-4,15-17,24H,5-12H2,(H2,21,22,26)/t15-,16+,17-/m0/s1	C19H26FN3O5	C1C[C@H]([C@@H](O[C@@H]1CC(=O)N2CCOCC2)CO)NC(=O)NC3=CC=C(C=C3)F	395.426				lincs	LSM-29566;	;formula	C19H26FN3O5
chebi:115708				N-[3-chloro-4-(4-morpholinyl)phenyl]-2-furancarboxamide		306.745	C1COCCN1C2=C(C=C(C=C2)NC(=O)C3=CC=CO3)Cl	C15H15ClN2O3	InChI=1S/C15H15ClN2O3/c16-12-10-11(17-15(19)14-2-1-7-21-14)3-4-13(12)18-5-8-20-9-6-18/h1-4,7,10H,5-6,8-9H2,(H,17,19)	WRGUVNXNRMCKCI-UHFFFAOYSA-N				lincs	LSM-27165;	;formula	C15H15ClN2O3
chebi:105478				2-(6-amino-2-methyl-4-oxo-3-quinazolinyl)-N-(2-methylphenyl)acetamide		FKCVALYNIHGNRH-UHFFFAOYSA-N	322.362	C18H18N4O2	CC1=CC=CC=C1NC(=O)CN2C(=NC3=C(C2=O)C=C(C=C3)N)C	InChI=1S/C18H18N4O2/c1-11-5-3-4-6-15(11)21-17(23)10-22-12(2)20-16-8-7-13(19)9-14(16)18(22)24/h3-9H,10,19H2,1-2H3,(H,21,23)				lincs	LSM-16841;	;formula	C18H18N4O2
chebi:28832		chebi:22556	chebi:2715		androsterone 3-glucosiduronic acid		(3alpha,5alpha)-17-oxoandrostan-3-yl beta-D-glucopyranosiduronic acid	466.56442	InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1	VFUIRAVTUVCQTF-BSOWLZGZSA-N	Androsterone glucuronide	Androsterone glucosiduronate	Androsterone 3-glucuronide	androsterone glucuronoside	[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	C25H38O8	3alpha-hydroxy-5alpha-androstan-17-one glucuronide	Etiocholanolone glucuronide		chebi:15341	chebi:26763		kegg	C11135;	;hmdb	HMDB02829;	;formula	C25H38O8;	;lipid_maps_instance	LMST05010013;	;cas	1852-43-3;	;pmid	22770225;	;reaxys	64682
chebi:30706				octafluoromolybdate(4-)		PUYBZNKWQOPXBT-UHFFFAOYSA-F	F[Mo-4](F)(F)(F)(F)(F)(F)F	F8Mo	octafluoridomolybdate(4-)	octafluoridomolybdate(IV)	247.92723	InChI=1S/8FH.Mo/h8*1H;/q;;;;;;;;+4/p-8	[MoF8](4-)				molbase	311;	;formula	F8Mo
chebi:120994				N-[2-[[2-(4-chlorophenyl)-2-oxoethyl]thio]-4-oxo-3-quinazolinyl]benzamide		449.911	C1=CC=C(C=C1)C(=O)NN2C(=O)C3=CC=CC=C3N=C2SCC(=O)C4=CC=C(C=C4)Cl	C23H16ClN3O3S	InChI=1S/C23H16ClN3O3S/c24-17-12-10-15(11-13-17)20(28)14-31-23-25-19-9-5-4-8-18(19)22(30)27(23)26-21(29)16-6-2-1-3-7-16/h1-13H,14H2,(H,26,29)	FGOXEPZAFHIOER-UHFFFAOYSA-N		chebi:76224		lincs	LSM-32437;	;formula	C23H16ClN3O3S
chebi:118725				2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		VZQKOZAJNGTVKC-IJXRJRJASA-N	InChI=1S/C22H33N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-6,16,18-20,26H,7-15H2,1H3,(H,23,27)(H,24,28)/t16-,18-,19+,20+/m0/s1	C22H33N3O5	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	419.515		chebi:22475		lincs	LSM-30174;	;formula	C22H33N3O5
chebi:115298				4-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		455.548	InChI=1S/C25H33N3O5/c1-16-13-26-17(2)15-33-22-12-19(27-24(29)18-6-9-20(31-4)10-7-18)8-11-21(22)25(30)28(3)14-23(16)32-5/h6-12,16-17,23,26H,13-15H2,1-5H3,(H,27,29)/t16-,17-,23+/m0/s1	WEWHHSRLSBIWPH-HKARXFIJSA-N	C25H33N3O5	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-26755;	;formula	C25H33N3O5
chebi:30915		chebi:40661	chebi:19749	chebi:1253		2-oxoglutaric acid		2-Ketoglutaric acid	146.09810	alpha-ketoglutaric acid	2-oxopentanedioic acid	C5H6O5	OC(=O)CCC(=O)C(O)=O	alpha-Ketoglutaric acid	Oxoglutaric acid	InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)	KPGXRSRHYNQIFN-UHFFFAOYSA-N		chebi:36145		wikipedia	Alpha-Ketoglutaric_acid;	;pdbechem	AKG;	;kegg	C00026;	;formula	C5H6O5;	;beilstein	1705689;	;metacyc	2-KETOGLUTARATE;	;knapsack	C00000769;	;reaxys	1705689;	;cas	328-50-7;	;hmdb	HMDB00208;	;gmelin	602480;	;drugbank	DB02926;	;pmid	20636327	18990406	20200292	20155414	17439666	20583149	21964641
chebi:127703				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		InChI=1S/C35H38N4O4/c1-24-20-39(25(2)23-40)35(42)31-19-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)43-33(24)22-38(3)21-26-9-11-28(12-10-26)27-7-5-4-6-8-27/h4-19,24-25,33,40H,20-23H2,1-3H3,(H,37,41)/t24-,25+,33+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO	C35H38N4O4	578.702	HPXQJKADXJMKNX-SQJKUQPUSA-N				lincs	LSM-39260;	;formula	C35H38N4O4
chebi:96176				N-[[(2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)F)[C@@H](C)CO	FWJMPRMSYCMNDB-PBDKAQRYSA-N	InChI=1S/C29H36FN3O5S/c1-20-17-33(21(2)19-34)29(35)26-14-23(13-12-22-8-5-4-6-9-22)16-31-28(26)38-27(20)18-32(3)39(36,37)25-11-7-10-24(30)15-25/h7,10-11,14-16,20-22,27,34H,4-6,8-9,17-19H2,1-3H3/t20-,21+,27-/m1/s1	557.679	C29H36FN3O5S		chebi:35358		lincs	LSM-7555;	;formula	C29H36FN3O5S
chebi:115439				1-(3-fluorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C25H33FN4O4/c1-16-13-29(3)17(2)15-34-22-10-9-20(12-21(22)24(31)30(4)14-23(16)33-5)28-25(32)27-19-8-6-7-18(26)11-19/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17-,23-/m1/s1	472.553	BCUUTPUMPAWJAT-SEPYTNNBSA-N	C25H33FN4O4		chebi:24995		lincs	LSM-26896;	;formula	C25H33FN4O4
chebi:28927		chebi:8999	chebi:25487		sakuranetin		5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chroman-4-one	COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1	InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1	(S)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one	286.27936	C16H14O5	(2S)-sakuranetin	(S)-(-)-4',5-dihydroxy-7-methoxyflavanone	Sakuranetin	Naringenin 7-methyl ether	DJOJDHGQRNZXQQ-AWEZNQCLSA-N	(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one	4',5-dihydroxy-7-methoxyflavanone		chebi:38749	chebi:38738		wikipedia	Sakuranetin;	;pdbechem	SAK;	;kegg	C09833;	;formula	C16H14O5;	;lipid_maps_instance	LMPK12140571;	;cas	2957-21-3;	;metacyc	CPD-7079;	;knapsack	C00000999;	;reaxys	92466;	;beilstein	92466;	;hmdb	HMDB30090;	;pmid	22512738	18522800	22895058	23170811	22148193
chebi:34502				dihydroergocornine mesylate		C32H45N5O8S	InChI=1S/C31H41N5O5.CH4O3S/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;1-5(2,3)4/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37);1H3,(H,2,3,4)/t19-,21-,23-,24+,26+,30-,31+;/m1./s1	9,10-dihydroergocornine mesylate	dihydroergocornine methanesulfonate	CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C	(10alphaH)-12'-hydroxy-3',6',18-trioxo-2',5'alpha-di(propan-2-yl)-9,10-dihydroergotaman methanesulfonate	UOOWRCRLTSXSAV-GSZJWLEYSA-N	659.79300				beilstein	3894834;	;cas	14271-04-6;	;kegg	C14053;	;formula	C32H45N5O8S
chebi:119076				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]ethyl]-3-oxanyl]propanamide		417.423	IVJDFQRYYIVNGV-JYJNAYRXSA-N	CCC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CCNC(=O)NC2=CC=C(C=C2)C(F)(F)F	C19H26F3N3O4	InChI=1S/C19H26F3N3O4/c1-2-17(27)25-15-8-7-14(29-16(15)11-26)9-10-23-18(28)24-13-5-3-12(4-6-13)19(20,21)22/h3-6,14-16,26H,2,7-11H2,1H3,(H,25,27)(H2,23,24,28)/t14-,15-,16-/m0/s1				lincs	LSM-30525;	;formula	C19H26F3N3O4
chebi:46659				ipratropium bromide		3alpha-hydroxy-8-isopropyl-1alphaH,5alphaH-tropanium bromide (+-)-tropate	[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C	N-isopropylnoratropinium bromomethylate	8-isopropylnoratropine methobromide	Ipratropiumbromid	bromuro de ipratropio	InChI=1S/C20H30NO3.BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1/t16-,17+,18+,19?,21+;	412.36114	ipratropium bromide (anhydrous)	LHLMOSXCXGLMMN-VVQPYUEFSA-M	(endo,syn)-(+-)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-8-azoniabicyclo[3.2.1]octane bromide	ipratropii bromidum	ipratropium bromide	(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane bromide	ipratropium bromide anhydrous	C20H30BrNO3	bromure d'ipratropium				cas	22254-24-6;	;drugbank	DB00332;	;beilstein	10404264;	;formula	C20H30BrNO3;	;patent	US3505337
chebi:71445				3-oxoisoheptadecanoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(13-methyl-3-oxohexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	1029.92100	15-methyl-3-oxohexadecanoyl-coenzyme A(4-)	CC(C)CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	15-methyl-3-oxopalmitoyl-CoA(4-)	15-methyl-3-oxopalmitoyl-coenzyme A(4-)	3-oxoisoheptadecanoyl-coenzyme A(4-)	RNYKJLHCAKTRHT-DUPKZGIXSA-J	InChI=1S/C38H66N7O18P3S/c1-25(2)14-12-10-8-6-5-7-9-11-13-15-26(46)20-29(48)67-19-18-40-28(47)16-17-41-36(51)33(50)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-32(62-64(52,53)54)31(49)37(61-27)45-24-44-30-34(39)42-23-43-35(30)45/h23-25,27,31-33,37,49-50H,5-22H2,1-4H3,(H,40,47)(H,41,51)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-4/t27-,31-,32-,33+,37-/m1/s1	C38H62N7O18P3S	15-methyl-3-oxohexadecanoyl-CoA(4-)	3-oxoisoheptadecanoyl-CoA		chebi:84948	chebi:57347		pmid	18390550;	;formula	C38H62N7O18P3S
chebi:130311				[(1S)-1'-(cyclohexylmethyl)-7-methoxy-9-methyl-2-methylsulfonyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C26H39N3O4S	489.673	InChI=1S/C26H39N3O4S/c1-27-22-15-20(33-2)9-10-21(22)24-25(27)23(17-30)29(34(3,31)32)18-26(24)11-13-28(14-12-26)16-19-7-5-4-6-8-19/h9-10,15,19,23,30H,4-8,11-14,16-18H2,1-3H3/t23-/m1/s1	BZTKMVQRNBZKQT-HSZRJFAPSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)CC5CCCCC5)S(=O)(=O)C)CO				lincs	LSM-41860;	;formula	C26H39N3O4S
chebi:48949				3-phenylcyclohexa-3,5-diene-1,2-diol		188.22248	UMAHGMFKBJHGME-UHFFFAOYSA-N	3-phenylcyclohexa-3,5-diene-1,2-diol	C12H12O2	InChI=1S/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H	OC1C=CC=C(C1O)c1ccccc1				beilstein	10774225;	;formula	C12H12O2
chebi:85947				beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc6S		alpha-L-fucopyranosyl-(1->3)-[3-O-sulfo-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose	alpha-L-fucosyl-(1->3)-[3-O-sulfo-beta-D-galactosyl-(1->4)]-6-O-sulfo-N-acetyl-beta-D-glucosamine	(3S)Galb1-4(Fuca1-3)(6S)GlcNAcb	C20H35NO21S2	QIUAWXQXJLOJLR-JGMUFZQJSA-N	beta-D-Gal3S-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc6S	InChI=1S/C20H35NO21S2/c1-5-10(24)12(26)13(27)19(37-5)41-16-9(21-6(2)23)18(29)38-8(4-36-43(30,31)32)15(16)40-20-14(28)17(42-44(33,34)35)11(25)7(3-22)39-20/h5,7-20,22,24-29H,3-4H2,1-2H3,(H,21,23)(H,30,31,32)(H,33,34,35)/t5-,7+,8+,9+,10+,11-,12+,13-,14+,15+,16+,17-,18+,19-,20-/m0/s1	(3S)Galbeta1-4(Fucalpha1-3)(6S)GlcNAcbeta	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[3-O-sulfo-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	689.61600	[3OSO3]Galbeta1-4[Fucalpha1-3][6OSO3]GlcbetaNAc		chebi:65175		pmid	25568069;	;formula	C20H35NO21S2
chebi:97575				N-[(2R,3S)-4-[benzenesulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyloxane-4-carboxamide		InChI=1S/C22H36N2O6S/c1-17(21(29-4)15-23(3)22(26)19-10-12-30-13-11-19)14-24(18(2)16-25)31(27,28)20-8-6-5-7-9-20/h5-9,17-19,21,25H,10-16H2,1-4H3/t17-,18+,21-/m0/s1	SLHJHGLJXJFOQY-UEXGIBASSA-N	456.598	C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@H](CN(C)C(=O)C2CCOCC2)OC	C22H36N2O6S		chebi:35358		lincs	LSM-8954;	;formula	C22H36N2O6S
chebi:2372				acalyphin		C14H20N2O9	InChI=1S/C14H20N2O9/c1-16-8(18)3-7(23-2)14(5-15,13(16)22)25-12-11(21)10(20)9(19)6(4-17)24-12/h3,6,9-13,17,19-22H,4H2,1-2H3/t6-,9-,10+,11-,12+,13+,14-/m1/s1	360.31660	Acalyphin	QZRKNNXRNBTODR-JKTRLFLGSA-N	COC1=CC(=O)N(C)[C@@H](O)[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N	3-(beta-D-glucopyranosyloxy)-1,2,3,6-tetrahydro-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-pyridinecarbonitrile	3-(beta-D-glucopyranosyloxy)-2-hydroxy-4-methoxy-1-methyl-6-oxo-1,2,3,6-tetrahydropyridine-3-carbonitrile		chebi:77727	chebi:80291	chebi:22798	chebi:47985		cas	81861-72-5;	;kegg	C08324;	;knapsack	C00001436;	;formula	C14H20N2O9;	;pmid	19157466
chebi:113883				2-cyclopropyl-N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@H]1CN(C)C(=O)CC3CC3)[C@H](C)CO	490.657	C26H38N2O5S	RFSJWOMDBGLSJS-REHUZNOOSA-N	InChI=1S/C26H38N2O5S/c1-18(2)7-6-8-21-11-12-25-23(13-21)33-24(16-27(5)26(30)14-22-9-10-22)19(3)15-28(20(4)17-29)34(25,31)32/h11-13,18-20,22,24,29H,7,9-10,14-17H2,1-5H3/t19-,20-,24+/m1/s1		chebi:35618		lincs	LSM-25315;	;formula	C26H38N2O5S
chebi:43619		chebi:32929	chebi:43618		icosane		CH3-[CH2]18-CH3	n-eicosane	octyldodecane	CCCCCCCCCCCCCCCCCCCC	282.54748	CBFCDTFDPHXCNY-UHFFFAOYSA-N	InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3	C20H42	icosane	eicosane	EICOSANE		chebi:83563		wikipedia	Icosane;	;beilstein	1700722;	;pdbechem	LFA;	;hmdb	HMDB59909;	;formula	C20H42	282.54748;	;cas	112-95-8;	;pmid	23459067	23899195	23880873;	;reaxys	1700722
chebi:126454				1-[2-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]-1-cyclopentanol		446.585	InChI=1S/C27H34N4O2/c32-19-25-26(23-7-5-21(6-8-23)9-12-27(33)10-1-2-11-27)24-18-30(13-3-4-14-31(24)25)17-22-15-28-20-29-16-22/h5-8,15-16,20,24-26,32-33H,1-4,10-11,13-14,17-19H2/t24-,25+,26-/m0/s1	C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)CC5=CN=CN=C5)O	C27H34N4O2	XBLMBZLFERXHHT-NXCFDTQHSA-N				lincs	LSM-38018;	;formula	C27H34N4O2
chebi:82138				Lythidathion		CCOc1nn(CSP(=S)(OC)OC)c(=O)s1	InChI=1S/C7H13N2O4PS3/c1-4-13-6-8-9(7(10)17-6)5-16-14(15,11-2)12-3/h4-5H2,1-3H3	316.35800	FPMIAGPUNXEUCZ-UHFFFAOYSA-N	C7H13N2O4PS3		chebi:35618		cas	2669-32-1;	;kegg	C19004;	;formula	C7H13N2O4PS3
chebi:80593				4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one		InChI=1S/C10H11NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,11,13)	193.19920	OC1NC(=O)OCC1c1ccccc1	XZZMJRBYVRSAOS-UHFFFAOYSA-N	C10H11NO3				kegg	C16595;	;formula	C10H11NO3
chebi:84234				1-oleoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine zwitterion		CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])(=O)OCC[NH3+]	2-azaniumylethyl (2R)-2-(octadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate	InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,39H,3-16,18,20-38,42H2,1-2H3,(H,45,46)/b19-17-/t39-/m1/s1	1-(9Z-octadecenoyl)-2-octadecanoyl-sn-glycero-3-phosphoethanolamine	C41H80NO8P	LICSIKXBSOVGBP-VEAYGOGPSA-N	746.04960		chebi:71727		formula	C41H80NO8P
chebi:109004				4-(dimethylsulfamoyl)benzoic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester		JAMKKHBARFOEDV-UHFFFAOYSA-N	C16H18N2O6S	CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)OCC(=O)NCC2=CC=CO2	366.391	InChI=1S/C16H18N2O6S/c1-18(2)25(21,22)14-7-5-12(6-8-14)16(20)24-11-15(19)17-10-13-4-3-9-23-13/h3-9H,10-11H2,1-2H3,(H,17,19)		chebi:36054		lincs	LSM-20402;	;formula	C16H18N2O6S
chebi:58131				2-methylpropanoyl phosphate(2-)		NFNSOHPYYIZPLS-UHFFFAOYSA-L	InChI=1S/C4H9O5P/c1-3(2)4(5)9-10(6,7)8/h3H,1-2H3,(H2,6,7,8)/p-2	2-methylpropanoyl phosphate	2-methylpropanoyl phosphate dianion	166.06910	isobutyryl phosphate dianion	C4H7O5P	CC(C)C(=O)OP([O-])([O-])=O	isobutyryl phosphate(2-)	isobutyryl phosphate				formula	C4H7O5P
chebi:71257				(S,S)-asenapine		C17H16ClNO	InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1	285.76800	(3aS,12bS)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole	[H][C@]12CN(C)C[C@]1([H])c1cc(Cl)ccc1Oc1ccccc21	VSWBSWWIRNCQIJ-HUUCEWRRSA-N		chebi:71255		formula	C17H16ClNO
chebi:115492				2-[(4-methoxyphenyl)methylthio]-N'-[(6-oxo-1-cyclohexa-2,4-dienylidene)methyl]acetohydrazide		ZZSJQQMYIWTOIT-UHFFFAOYSA-N	C17H18N2O3S	COC1=CC=C(C=C1)CSCC(=O)NNC=C2C=CC=CC2=O	InChI=1S/C17H18N2O3S/c1-22-15-8-6-13(7-9-15)11-23-12-17(21)19-18-10-14-4-2-3-5-16(14)20/h2-10,18H,11-12H2,1H3,(H,19,21)	330.403				lincs	LSM-26949;	;formula	C17H18N2O3S
chebi:127654				1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		InChI=1S/C37H40N4O7/c1-24-19-41(25(2)22-42)36(43)31-17-27(38-37(44)39-28-12-16-33-34(18-28)46-23-45-33)11-15-32(31)48-35(24)21-40(3)20-26-9-13-30(14-10-26)47-29-7-5-4-6-8-29/h4-18,24-25,35,42H,19-23H2,1-3H3,(H2,38,39,44)/t24-,25-,35+/m0/s1	SIHGKWCNYKQFFR-PEFAJXDASA-N	C37H40N4O7	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CN(C)CC5=CC=C(C=C5)OC6=CC=CC=C6)[C@@H](C)CO	652.738		chebi:35618		lincs	LSM-39211;	;formula	C37H40N4O7
chebi:95765				(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-2-[[methyl(5-pyrimidinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C25H33N5O3	KVTAKNNJYPDOHV-YCRNBWNJSA-N	451.562	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)C)O[C@@H]1CN(C)CC3=CN=CN=C3)[C@H](C)CO	InChI=1S/C25H33N5O3/c1-17(2)6-7-20-8-22-24(28-11-20)33-23(14-29(5)13-21-9-26-16-27-10-21)18(3)12-30(25(22)32)19(4)15-31/h8-11,16-19,23,31H,12-15H2,1-5H3/t18-,19+,23+/m0/s1		chebi:35618		lincs	LSM-7144;	;formula	C25H33N5O3
chebi:41852				2,3-didehydro-2,3-dideoxyribofuranose 5-phosphate		C5H9O6P	[(2S,5S)-5-hydroxy-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate	InChI=1S/C5H9O6P/c6-5-2-1-4(11-5)3-10-12(7,8)9/h1-2,4-6H,3H2,(H2,7,8,9)/t4-,5-/m0/s1	196.09512	[H]O[C@@]1([H])O[C@@]([H])(C([H])=C1[H])C([H])([H])OP(=O)(O[H])O[H]	2',3'-DEHYDRO-2',3'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE	BSKKIMXBXBXIKI-WHFBIAKZSA-N				pdbechem	DDX;	;formula	C5H9O6P
chebi:117947				2-[(2S,3R,6R)-3-[[(4-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide		JFCILRCMDYZKAM-IPMKNSEASA-N	C1CCN(C1)CCNC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)NC3=CC=C(C=C3)F	InChI=1S/C21H29FN4O4/c22-15-3-5-16(6-4-15)24-21(29)25-18-8-7-17(30-19(18)14-27)13-20(28)23-9-12-26-10-1-2-11-26/h3-8,17-19,27H,1-2,9-14H2,(H,23,28)(H2,24,25,29)/t17-,18+,19+/m0/s1	C21H29FN4O4	420.479				lincs	LSM-29396;	;formula	C21H29FN4O4
chebi:75234				(10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoate		C20H31O4	DWNBPRRXEVJMPO-OANGEUSWSA-M	(5Z,8Z,10R)-10-hydroxy-10-{(2S,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoate	InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,12-9-,14-11-/t17-,18+,20+/m1/s1	CCCCC\\C=C/C[C@@H]1O[C@H]1[C@H](O)\\C=C/C\\C=C/CCCC([O-])=O	(10R)-hydroxy-(11S,12S)-epoxyeicosa-(5Z,8Z,14Z)-trienoate	335.45770	(5Z,8Z,10R,11S,12S,14Z)-10-hydroxy-11,12-epoxyeicosa-5,8,14-trienoate		chebi:57560	chebi:131871		formula	C20H31O4
chebi:94271				6-tert-butylnaphthalene-2,3-dicarbonitrile		InChI=1S/C16H14N2/c1-16(2,3)15-5-4-11-6-13(9-17)14(10-18)7-12(11)8-15/h4-8H,1-3H3	234.296	CC(C)(C)C1=CC2=C(C=C1)C=C(C(=C2)C#N)C#N	C16H14N2	MKILROQBJOOZKC-UHFFFAOYSA-N				lincs	LSM-4897;	;formula	C16H14N2
chebi:120093				3,5-dichloro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[1-oxo-3-(1-piperidinyl)propyl]amino]-2-oxanyl]ethyl]benzamide		QXXUXEAVRGHKMM-NJYVYQBISA-N	486.433	InChI=1S/C23H33Cl2N3O4/c24-17-12-16(13-18(25)14-17)23(31)26-8-6-19-4-5-20(21(15-29)32-19)27-22(30)7-11-28-9-2-1-3-10-28/h12-14,19-21,29H,1-11,15H2,(H,26,31)(H,27,30)/t19-,20-,21+/m1/s1	C1CCN(CC1)CCC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)C3=CC(=CC(=C3)Cl)Cl	C23H33Cl2N3O4				lincs	LSM-31536;	;formula	C23H33Cl2N3O4
chebi:124537				1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	C26H33F3N4O6S	586.626	InChI=1S/C26H33F3N4O6S/c1-16-13-33(17(2)15-34)24(35)12-18-11-21(31-40(4,37)38)9-10-22(18)39-23(16)14-32(3)25(36)30-20-7-5-19(6-8-20)26(27,28)29/h5-11,16-17,23,31,34H,12-15H2,1-4H3,(H,30,36)/t16-,17+,23+/m0/s1	ULBVSTNRUTTXDI-YGKZAACZSA-N		chebi:35358		lincs	LSM-35979;	;formula	C26H33F3N4O6S
chebi:109931				N-[[(2S,3R)-8-(2-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		InChI=1S/C24H30FN3O5/c1-15-11-28(16(2)13-29)24(31)19-9-17(18-7-5-6-8-20(18)25)10-26-23(19)33-21(15)12-27(3)22(30)14-32-4/h5-10,15-16,21,29H,11-14H2,1-4H3/t15-,16+,21-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)COC)[C@@H](C)CO	C24H30FN3O5	459.511	PQYRKZJHUJLFNK-VWKPWSFCSA-N				lincs	LSM-21358;	;formula	C24H30FN3O5
chebi:42621				N-(\{(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl\}methyl)benzamide		InChI=1S/C22H26FN3O2/c23-20-11-5-4-9-17(20)13-18(24)14-21(27)26-12-6-10-19(26)15-25-22(28)16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,24H2,(H,25,28)/t18-,19+/m1/s1	[H]N([H])[C@@]([H])(C([H])([H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])N([H])C(=O)c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1F	C22H26FN3O2	ANQHSFFUNMTTRS-MOPGFXCFSA-N	383.45926	N-({(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl}methyl)benzamide		chebi:22702		pdbechem	FPB;	;formula	C22H26FN3O2
chebi:115980				N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CNRVBXYBTSVRFK-SIFCLUCFSA-N	InChI=1S/C22H33N3O5/c1-7-21(27)23-17-8-9-19-18(10-17)22(28)24(5)12-20(29-6)14(2)11-25(16(4)26)15(3)13-30-19/h8-10,14-15,20H,7,11-13H2,1-6H3,(H,23,27)/t14-,15+,20+/m1/s1	C22H33N3O5	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C	419.515		chebi:24995		lincs	LSM-27436;	;formula	C22H33N3O5
chebi:106470				4-fluoro-N-[(4S,7R,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		UCVRUKRGUKDLJG-NXMSCROESA-N	C27H34FN3O6	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	515.575	InChI=1S/C27H34FN3O6/c1-17-13-31(25(32)16-35-4)18(2)15-37-23-11-10-21(29-26(33)19-6-8-20(28)9-7-19)12-22(23)27(34)30(3)14-24(17)36-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,29,33)/t17-,18+,24-/m1/s1		chebi:24995		lincs	LSM-17829;	;formula	C27H34FN3O6
chebi:81331				Aloinoside A		C[C@@H]1O[C@@H](OCc2cc(O)c3C(=O)c4c(O)cccc4[C@H](C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c2)[C@H](O)[C@H](O)[C@H]1O	C27H32O13	BUPDVJFRVYWYEV-PIVIZACJSA-N	564.53520	InChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3/t9-,15+,16-,19-,20+,22+,23-,24+,25+,26-,27+/m0/s1				kegg	C17779;	;formula	C27H32O13
chebi:75118				1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphate		LDECSGZEUCWTGS-XSMDNWERSA-N	1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycero-3-phosphate	1-C18:1(omega-9)-2-C20:4(omega-6)-phosphatidylic acid	InChI=1S/C41H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,39H,3-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/b13-11-,19-17-,21-18-,24-22-,30-28-/t39-/m1/s1	C41H71O8P	PA(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))	(2R)-1-[(9Z)-octadec-9-enoyloxy]-3-(phosphonooxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	722.97140	1-(9Z)-octadecenoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphate	1-(9Z)-octadecenoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphate		chebi:75112		formula	C41H71O8P;	;lipid_maps_instance	LMGP10010879
chebi:111864				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide		458.551	InChI=1S/C24H34N4O5/c1-6-11-28-13-16(2)22(31-5)14-27(4)24(30)19-12-18(7-8-20(19)32-15-17(28)3)26-23(29)21-9-10-25-33-21/h7-10,12,16-17,22H,6,11,13-15H2,1-5H3,(H,26,29)/t16-,17-,22+/m1/s1	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NO3)OC[C@H]1C)C)OC)C	C24H34N4O5	UNFXJBAXVUFMAS-YVHKJVDXSA-N		chebi:24995		lincs	LSM-23277;	;formula	C24H34N4O5
chebi:74460				5-chloro-7-iodoquinolin-8-ol		7-iodo-5-chloro-8-hydroxyquinoline	5-chloro-7-iodo-8-quinolinol	5-chloro-7-iodo-8-hydroxyquinoline	iodochloroxyquinoline	chloroiodoquin	iodochlorohydroxyquin	clioquinol	clioquinolum	iodochlorhydroxyquinoline	QCDFBFJGMNKBDO-UHFFFAOYSA-N	5-chloro-7-iodoquinolin-8-ol	305.50000	7-iodo-5-chloroxine	Oc1c(I)cc(Cl)c2cccnc12	C9H5ClINO	5-Chlor-7-jod-8-hydroxy-chinolin	5-chloro-8-hydroxy-7-iodoquinoline	InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H				wikipedia	Clioquinol;	;pdbechem	CQL;	;kegg	D03538;	;formula	C9H5ClINO;	;drugbank	DB04815;	;cas	130-26-7;	;patent	DE117767	US641491;	;pmid	21426304	23044228	226725	23627708	21080020	15651505	21247386	21899946	185949	16087879	20651355	23360710	15074181	22248233	21199452	22627294	22269164;	;lincs	LSM-2186;	;reaxys	153637
chebi:50663		chebi:46607	chebi:10104		zanamivir		5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic acid	Relenza	4-guanidino-Neu5Ac2en	C12H20N4O7	GANA	[H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO	ARAIBEBZBOPLMB-UFGQHTETSA-N	4-guanidino-2,4-dideoxy-2,3-dehydro-N-acetylneuraminic acid	(2R,3R,4S)-3-(acetylamino)-4-carbamimidamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid	zanamivir	5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic acid	5-acetamido-2,6-anhydro-3,4,5-trideoxy-4-guanidino-D-glycero-D-galacto-non-2-enonic acid	332.30996	InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1	ZANAMIVIR				wikipedia	Zanamivir;	;beilstein	7083099;	;pdbechem	ZMR;	;kegg	C08095	D00902;	;formula	C12H20N4O7	332.30996;	;patent	WO9116320	US5360817;	;cas	139110-80-8;	;drugbank	DB00558
chebi:7956		chebi:44870		penciclovir		Nc1nc2n(CCC(CO)CO)cnc2c(=O)[nH]1	JNTOCHDNEULJHD-UHFFFAOYSA-N	PCV	9-[2-hydroxy-1-(hydroxymethyl)-ethoxymethyl]guanine	2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1,9-dihydro-6H-purin-6-one	253.25780	9-(4-hydroxy-3-(hydroxymethyl)butyl)guanine	InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)	9-(4-hydroxy-3-hydroxymethylbut-1-yl)-guanine	9-[4-hydroxy-3-(hydroxymethyl)but-1-yl]guanine	C10H15N5O3	penciclovir	penciclovirum	PE2				wikipedia	Penciclovir;	;lincs	LSM-5587;	;kegg	D05407	C07417;	;hmdb	HMDB14444;	;formula	C10H15N5O3;	;patent	US5075445;	;cas	39809-25-1;	;drugbank	DB00299;	;pdbechem	PE2;	;reaxys	4501039;	;pmid	3040998
chebi:96884				(8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		473.566	C24H35N5O5	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)N=N2)[C@H](C)CO	InChI=1S/C24H35N5O5/c1-17-10-29(18(2)14-30)24(31)5-4-8-28-12-20(25-26-28)15-32-23(17)13-27(3)11-19-6-7-21-22(9-19)34-16-33-21/h6-7,9,12,17-18,23,30H,4-5,8,10-11,13-16H2,1-3H3/t17-,18-,23-/m1/s1	ZLSVBQPGKZIPOU-PMAPCBKXSA-N		chebi:24995		lincs	LSM-8263;	;formula	C24H35N5O5
chebi:121881				N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(5-methyl-2-furanyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamic acid (phenylmethyl) ester		C28H32N2O4	SRNJFFZNRXKBLI-PFCXFHTISA-N	460.566	CC1=CC=C(O1)CNC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@@H](C3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4	InChI=1S/C28H32N2O4/c1-19-14-15-23(34-19)17-29-26(31)20(2)24-16-28(24,3)25(22-12-8-5-9-13-22)30-27(32)33-18-21-10-6-4-7-11-21/h4-15,20,24-25H,16-18H2,1-3H3,(H,29,31)(H,30,32)/t20-,24-,25-,28+/m1/s1		chebi:33308		lincs	LSM-33324;	;formula	C28H32N2O4
chebi:77243				(10Z,13Z,16Z,19Z,22Z)-octacosapentaenoate		413.65620	(10Z,13Z,16Z,19Z,22Z)-octacosapentaenoate	InChI=1S/C28H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-27H2,1H3,(H,29,30)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18-	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCC([O-])=O	VGZLGFZHNWXMPM-WMPRHZDHSA-M	(10Z,13Z,16Z,19Z,22Z)-octacosa-10,13,16,19,22-pentaenoate	all-cis-octacosa-10,13,16,19,22-pentaenoate	C28:5(omega-6)(1-)	C28H45O2		chebi:76567	chebi:58950	chebi:78063		formula	C28H45O2
chebi:28456		chebi:21400	chebi:6335		L-threo-3-methylmalic acid		(2S,3S)-2-hydroxy-3-methylbutanedioic acid	InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1	NPYQJIHHTGFBLN-HRFVKAFMSA-N	148.11402	C5H8O5	C[C@@H]([C@H](O)C(O)=O)C(O)=O	L-threo-3-Methylmalate		chebi:26982		beilstein	2413501;	;kegg	C06029;	;reaxys	2413501;	;formula	C5H8O5
chebi:39095				delta-hexachlorocyclohexane		delta-BHC	(1alpha,2alpha,3alpha,4beta,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane	delta-lindane	JLYXXMFPNIAWKQ-GPIVLXJGSA-N	(1r,2c,3c,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane	delta-hexachlorocyclohexane	C6H6Cl6	(1r,2R,3S,4s,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane	Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl	InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5-,6-	delta-benzene hexachloride	290.82804		chebi:24536		cas	319-86-8;	;beilstein	1907334;	;formula	C6H6Cl6
chebi:21894				N6-myristoyl-L-lysine		N6-myristoyl-L-lysine	epsilon-myristoyllysine	(S)-2-amino-6-(tetradecanoylamino)hexanoic acid	N6-(1-oxotetradecyl)-L-lysine	N(zeta)-myristoyllysine		chebi:16232		formula	
chebi:8473				propane-1-thiol		propane-1-thiol	Propane-1-thiol	1-Propyl mercaptan	n-Propylthiol	Propyl mercaptan	n-Thiopropyl alcohol	InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3	SUVIGLJNEAMWEG-UHFFFAOYSA-N	n-Propyl mercaptan	Thiopropyl alcohol	Propylthiol	C3H8S	76.16162	1-Propylmercaptan	CCCS	n-Propylmercaptan	1-Mercaptopropane	Propanethiol		chebi:47908		wikipedia	Propanethiol;	;beilstein	1696860;	;pdbechem	XL3;	;kegg	C08390;	;hmdb	HMDB34238;	;formula	C3H8S;	;cas	107-03-9;	;reaxys	1696860;	;knapsack	C00001267;	;pmid	16748484
chebi:67696				(-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-cinnamoyloxylathyra-5,12-dien-3-ol-14-one		C[C@H]1C[C@@]2(OC(=O)\\C=C\\c3ccccc3)[C@@H](\\C=C(C)\\CC[C@H]3[C@@H](\\C=C(C)\\C2=O)C3(C)C)[C@H]1O	448.59370	C29H36O4	InChI=1S/C29H36O4/c1-18-11-13-22-23(28(22,4)5)16-19(2)27(32)29(17-20(3)26(31)24(29)15-18)33-25(30)14-12-21-9-7-6-8-10-21/h6-10,12,14-16,20,22-24,26,31H,11,13,17H2,1-5H3/b14-12+,18-15+,19-16+/t20-,22-,23+,24-,26-,29+/m0/s1	(1aR,2E,4aR,6S,7S,7aS,8E,11aS)-7-hydroxy-1,1,3,6,9-pentamethyl-4-oxo-1,1a,4,5,6,7,7a,10,11,11a-decahydro-4aH-cyclopenta[a]cyclopropa[f][11]annulen-4a-yl (2E)-3-phenylprop-2-enoate	CECZLHJZSYFSLY-YUPKHPILSA-N		chebi:36087		reaxys	21556525;	;formula	C29H36O4;	;pmid	21534583
chebi:51114				copper(I) sulfide		dicopper sulphide	copper(1+) sulfide	159.15800	dicopper sulfide	Kupfer(I)-sulfid	cuprasulfide	Cu2S	[S--].[Cu+].[Cu+]	InChI=1S/2Cu.S/q2*+1;-2	copper(I) sulfide	dicopper monosulfide	AQMRBJNRFUQADD-UHFFFAOYSA-N	cuprous sulfide				cas	22205-45-4;	;gmelin	9318;	;formula	Cu2S
chebi:122191				5-bromo-N-(4-methyl-2-thiazolyl)-3-pyridinecarboxamide		InChI=1S/C10H8BrN3OS/c1-6-5-16-10(13-6)14-9(15)7-2-8(11)4-12-3-7/h2-5H,1H3,(H,13,14,15)	SXBQAQYGFHMVQW-UHFFFAOYSA-N	CC1=CSC(=N1)NC(=O)C2=CC(=CN=C2)Br	298.160	C10H8BrN3OS		chebi:25529		lincs	LSM-33634;	;formula	C10H8BrN3OS
chebi:41275		chebi:41272	chebi:3028		1H-benzimidazole		InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)	c1ccc2[nH]cnc2c1	o-benzimidazole	benzimidazole	Hbim	1,3-diazaindene	118.13602	HYZJCKYKOHLVJF-UHFFFAOYSA-N	benzoglyoxaline	azindole	Hbzim	1,3-benzodiazole	BENZIMIDAZOLE	C7H6N2	Benzimidazole	1H-benzimidazole		chebi:36622		wikipedia	Benzimidazole;	;cas	51-17-2;	;pdbechem	BZI;	;kegg	C02009;	;gmelin	3106;	;formula	C7H6N2	118.13602;	;beilstein	109682;	;drugbank	DB02962;	;reaxys	109682;	;metacyc	BENZIMIDAZOLE;	;pmid	8070089
chebi:77348				1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol		1-18:2-2-18:2-phosphatidylinositol	1,2-bis(9Z,12Z)-octadecadienoyl-sn-glycero-3-phospho-1D-myo-inositol	C45H79O13P	1-18:2-2-18:2-PI	PI(18:2(9Z,12Z)/18:2(9Z,12Z))	InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40-45,48-52H,3-10,15-16,21-36H2,1-2H3,(H,53,54)/b13-11-,14-12-,19-17-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1	JTPRPYYVVJBCFF-KCTNQGFXSA-N	1,2-dilinoleoyl-phosphatidylinositol	Phosphatidylinositol(18:2Phosphatidylinositol Phosphate(18:2omega6/18:2omega6)6/18:2omega6)	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	Phosphatidylinositol(18:2/18:2)	PI(18:2n6/18:2n6)	PI(18:2/18:2)	(2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propane-1,2-diyl (9Z,12Z,9'Z,12'Z)bis-octadeca-9,12-dienoate	Phosphatidylinositol(18:2n6/18:2n6)	PI(18:2Phosphatidylinositol Phosphate(18:2omega6/18:2omega6)6/18:2omega6)	Phosphatidylinositol(36:4)	859.07470	1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PI(36:4)		chebi:16749		hmdb	HMDB09850;	;metacyc	CPD-8328;	;formula	C45H79O13P;	;lipid_maps_instance	LMGP06010927
chebi:70176				Chlorajaposide, (rel)-		rel-(1alpha,3alpha)-8beta-glucopyranosyl-1H-lindan-4(15),7(11)-dien-12,8alpha-olide	C21H28O8	DIHJSNVGGKCCRW-IFIACUTQSA-N	InChI=1S/C21H28O8/c1-8-10-4-13(10)20(3)7-21(12(5-11(8)20)9(2)18(26)28-21)29-19-17(25)16(24)15(23)14(6-22)27-19/h10-11,13-17,19,22-25H,1,4-7H2,2-3H3/t10-,11+,13-,14-,15-,16+,17-,19+,20-,21-/m1/s1	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@]12C[C@]3(C)[C@@]([H])(CC1=C(C)C(=O)O2)C(=C)[C@@]1([H])C[C@@]31[H]	408.44220				pmid	21142110;	;formula	C21H28O8
chebi:114040				3-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		MYWSUSXCAZFZDP-NPKFRGRUSA-N	C32H39N3O7S	InChI=1S/C32H39N3O7S/c1-21-16-35(22(2)19-36)43(38,39)31-12-10-25(24-7-6-8-26(14-24)32(37)33(3)4)15-29(31)42-30(21)18-34(5)17-23-9-11-27-28(13-23)41-20-40-27/h6-15,21-22,30,36H,16-20H2,1-5H3/t21-,22-,30-/m1/s1	609.735	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO				lincs	LSM-25472;	;formula	C32H39N3O7S
chebi:32348				m-Iodobenzylguanidine-123I		C8H10IN3	m-Iodobenzylguanidine-123I				cas	76924-93-1;	;kegg	D01729;	;formula	C8H10IN3
chebi:63293				DY-652(2-)		2-{3-[2-tert-butyl-6,8,8-trimethyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	InChI=1S/C41H52N2O12S3/c1-27-26-40(5,6)43(19-11-21-57(49,50)51)34-25-35-31(24-30(27)34)28(22-37(55-35)39(2,3)4)12-8-13-36-41(7,17-9-14-38(44)45)32-23-29(58(52,53)54)15-16-33(32)42(36)18-10-20-56(46,47)48/h8,12-13,15-16,22-26H,9-11,14,17-21H2,1-7H3,(H3-,44,45,46,47,48,49,50,51,52,53,54)/p-2	[H]C(=C([H])c1cc([o+]c2cc3N(CCCS([O-])(=O)=O)C(C)(C)C=C(C)c3cc12)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O	XHZRLIGGRMVDJI-UHFFFAOYSA-L	DY-652 dianion	C41H50N2O12S3	859.03700		chebi:33554		formula	C41H50N2O12S3
chebi:89465				PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,14Z))		GPCho(18:1w9/20:4w6)	PC(18:1/20:4)	Phosphatidylcholine(18:1w9/20:4w6)	1-(1-Enyl-oleoyl)-2-arachidonoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(38:5)	792.121	Lecithin	GPCho(38:5)	PC(38:5)	Phosphatidylcholine(18:1n9/20:4n6)	PC(18:1w9/20:4w6)	PC(18:1n9/20:4n6)	GPCho(18:1/20:4)	C46H82NO7P	C([C@@](CO/C=C\\CCCCCC/C=C\\CCCCCCCC)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	HNUHLIYPMNZVJJ-HCMWKDOBSA-N	InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,25,27,31,33,38,41,45H,6-13,15,17-19,24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b16-14-,22-20-,23-21-,27-25-,33-31-,41-38-/t45-/m1/s1	PC aa C38:5	GPCho(18:1n9/20:4n6)	Phosphatidylcholine(18:1/20:4)	(2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium		chebi:36313		hmdb	HMDB11319;	;pmid	24023812;	;formula	C46H82NO7P
chebi:27531		chebi:5348	chebi:24246		gibberellin A44 diacid		Gibberellin A44 diacid	Gibberellin A44 open lactone	C20H28O6	AXEUUXHMKSPQAI-YTJHIPEWSA-N	InChI=1S/C20H28O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h12-14,21,26H,1,3-10H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1	(1S,2S,3S,4R,8R,9R,12S)-12-hydroxy-8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21CO)C(O)=O	7-hydroxy-4a-(hydroxymethyl)-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid	364.43272		chebi:35692	chebi:20859		cas	88373-65-3;	;kegg	C06095;	;formula	C20H28O6;	;lipid_maps_instance	LMPR0104170008
chebi:75830				HOME		hydroxyoctadecenoic acid	HOMEs	monohydroxyoctadecenoic acid	monohydroxyoctadecenoic acids	hydroxyoctadecenoic acids		chebi:15904	chebi:25413	chebi:24654		formula	
chebi:205919		chebi:282071		clobetasol		InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1	21-chloro-9-fluoro-11beta,17-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione	C22H28ClFO4	FCSHDIVRCWTZOX-DVTGEIKXSA-N	(11beta,16beta)-21-chloro-9-fluoro-11,17-dihydroxy-16-methylpregna-1,4-diene-3,20-dione	410.90700	[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	clobetasol	clobetasolum		chebi:77166	chebi:36885		beilstein	6748271;	;kegg	D07715;	;formula	410.90700	C22H28ClFO4;	;patent	US3721687	DE1902340;	;cas	25122-41-2;	;drugbank	DB01013;	;pmid	27012570	26658258
chebi:92069				7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxo-1-cyclopent-3-enyl]heptanoic acid		C20H32O4	BGKHCLZFGPIKKU-OKZBNKHCSA-N	CCCCC[C@@H](C=C[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O	InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/t16-,17-,18+/m0/s1	336.466		chebi:26347		lincs	LSM-2062;	;formula	C20H32O4
chebi:115053				N-(1,3-benzodioxol-5-yl)-3-ethyl-5-methyl-4-oxo-6-thieno[2,3-d]pyrimidinecarboxamide		C17H15N3O4S	OZWVGXILNZHMJF-UHFFFAOYSA-N	CCN1C=NC2=C(C1=O)C(=C(S2)C(=O)NC3=CC4=C(C=C3)OCO4)C	InChI=1S/C17H15N3O4S/c1-3-20-7-18-16-13(17(20)22)9(2)14(25-16)15(21)19-10-4-5-11-12(6-10)24-8-23-11/h4-7H,3,8H2,1-2H3,(H,19,21)	357.385				lincs	LSM-26515;	;formula	C17H15N3O4S
chebi:36475		chebi:7745	chebi:19076		1-oleoylglycerone 3-phosphate		CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(=O)COP(O)(O)=O	InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-	434.50390	YZKFNNQAEBNCEN-KTKRTIGZSA-N	C21H39O7P	2-oxo-3-(phosphonooxy)propyl (9Z)-octadec-9-enoate	Oleoylglycerone phosphate		chebi:15835		beilstein	9963702;	;kegg	C03630;	;formula	C21H39O7P
chebi:27105				tridecadienoic acid		tridecadienoic acids		chebi:26208	chebi:15904		
chebi:76814				dTDP-beta-L-mycarose(2-)		InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-2/t9-,10-,11+,12+,13+,14-,17+/m0/s1	C17H26N2O14P2	thymidine 5'-[3-(2,6-dideoxy-3-C-methyl-beta-L-ribo-hexopyranosyl) diphosphate]	WILFWCJMOXHLEQ-ORWDRJNOSA-L	C[C@@H]1O[C@@H](C[C@@](C)(O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	dTDP-beta-L-mycarose	544.34200				pmid	11180386;	;formula	C17H26N2O14P2;	;metacyc	CPD-13967
chebi:60785				2-keto-L-xylose		L-threo-pentos-2-ulose	148.11400	(3R,4S)-3,4,5-trihydroxy-2-oxopentanal	C5H8O5	L-xylosone	L-threo-2-pentosulose	VDSAQEDKJUSZPS-WHFBIAKZSA-N	InChI=1S/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2/t4-,5-/m0/s1	[H][C@](O)(CO)[C@@]([H])(O)C(=O)C=O	L-lyxosone				pmid	9506998	15013385	20560623;	;formula	C5H8O5;	;reaxys	1723811
chebi:68456				2-pyridylacetylglycine		[(pyridin-2-ylacetyl)amino]acetic acid	OC(=O)CNC(=O)Cc1ccccn1	CWRPZJWABUTVME-UHFFFAOYSA-N	194.18730	InChI=1S/C9H10N2O3/c12-8(11-6-9(13)14)5-7-3-1-2-4-10-7/h1-4H,5-6H2,(H,11,12)(H,13,14)	N-(pyridin-2-ylacetyl)glycine	C9H10N2O3		chebi:16180		pmid	22770225;	;formula	C9H10N2O3
chebi:120365				N-[(2S,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide		KYVBJMXDLCPPRO-BZUAXINKSA-N	368.376	InChI=1S/C18H22F2N2O4/c1-2-17(24)22-15-4-3-14(26-16(15)10-23)8-18(25)21-9-11-5-12(19)7-13(20)6-11/h3-7,14-16,23H,2,8-10H2,1H3,(H,21,25)(H,22,24)/t14-,15-,16-/m1/s1	C18H22F2N2O4	CCC(=O)N[C@@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NCC2=CC(=CC(=C2)F)F				lincs	LSM-31808;	;formula	C18H22F2N2O4
chebi:118071				N-[2-[(2S,5R,6R)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide		C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)C2CC2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	C20H27N3O6	PYWNIQJEFPCHIF-DAYGRLMNSA-N	InChI=1S/C20H27N3O6/c24-10-18-15(5-4-14(29-18)7-8-21-19(25)12-1-2-12)23-20(26)22-13-3-6-16-17(9-13)28-11-27-16/h3,6,9,12,14-15,18,24H,1-2,4-5,7-8,10-11H2,(H,21,25)(H2,22,23,26)/t14-,15+,18-/m0/s1	405.446				lincs	LSM-29520;	;formula	C20H27N3O6
chebi:92223				3-[(dimethylamino)methyl]-N-[2-[4-[(hydroxyamino)-oxomethyl]phenoxy]ethyl]-2-benzofurancarboxamide		397.425	InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)	C21H23N3O5	CN(C)CC1=C(OC2=CC=CC=C21)C(=O)NCCOC3=CC=C(C=C3)C(=O)NO	MAUCONCHVWBMHK-UHFFFAOYSA-N				lincs	LSM-2269;	;formula	C21H23N3O5
chebi:70705				vilazodone hydrochloride		5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide hydrochloride	EMD 68 843	Vilazodone HCl	RPZBRGFNBNQSOP-UHFFFAOYSA-N	C26H28ClN5O2	vilazodone monohydrochloride	4-(2-carbamoyl-1-benzofuran-5-yl)-1-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-ium chloride	InChI=1S/C26H27N5O2.ClH/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32;/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32);1H	477.98600	Cl.NC(=O)c1cc2cc(ccc2o1)N1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1	Viibryd				kegg	D09699;	;formula	C26H28ClN5O2;	;cas	163521-08-2;	;drugbank	DB06684;	;pmid	22346333	22935937	22013560	21752782;	;reaxys	9830698
chebi:53382				poly(2-ethylhexyl methacrylate) macromolecule		2-Propenoic acid, 2-methyl-, 2-ethylhexyl ester, homopolymer	(C12H22O2)n	poly(2-ethylhexyl methacrylate)	poly(hexyl ethylmethacrylate)	polyhexyl ethyl methacrylate	poly(hexylethylmethacrylate)	poly(1-{[(2-ethylhexyl)oxy]carbonyl}-1-methylethylene)	PHEMA				cas	25719-51-1;	;beilstein	11087876;	;formula	(C12H22O2)n
chebi:3410				Carboxyphosphamide		QLAKAJLYYGOZQL-UHFFFAOYSA-N	Carboxyphosphamide	NP(=O)(OCCC(O)=O)N(CCCl)CCCl	293.085	InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(10,14)15-6-1-7(12)13/h1-6H2,(H2,10,14)(H,12,13)	C7H15Cl2N2O4P	Carboxycyclophosphamide				cas	22788-18-7;	;kegg	C07646;	;formula	C7H15Cl2N2O4P
chebi:52836				2',4',5',7'-tetrabromofluorescein(2-)		InChI=1S/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)/p-2	AZXGXVQWEUFULR-UHFFFAOYSA-L	C20H6Br4O5	Red 21(2-)	645.87500	2-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate	[O-]C(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12	eosin YS(2-)		chebi:22718		beilstein	1443944;	;gmelin	350839;	;formula	C20H6Br4O5;	;reaxys	1443944
chebi:114279				N-cyclohexyl-2-[[6-(2-pyridinyl)-3-pyridazinyl]thio]acetamide		InChI=1S/C17H20N4OS/c22-16(19-13-6-2-1-3-7-13)12-23-17-10-9-15(20-21-17)14-8-4-5-11-18-14/h4-5,8-11,13H,1-3,6-7,12H2,(H,19,22)	C17H20N4OS	LFRYWDSEPRISBT-UHFFFAOYSA-N	C1CCC(CC1)NC(=O)CSC2=NN=C(C=C2)C3=CC=CC=N3	328.434				lincs	LSM-25739;	;formula	C17H20N4OS
chebi:100480				N-[(2R,3R,6R)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-fluorobenzamide		CN(C)C(=O)C[C@@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)C2=CC=C(C=C2)F	InChI=1S/C17H21FN2O4/c1-20(2)16(22)9-13-7-8-14(15(10-21)24-13)19-17(23)11-3-5-12(18)6-4-11/h3-8,13-15,21H,9-10H2,1-2H3,(H,19,23)/t13-,14+,15-/m0/s1	AKLLRXAVVXEIMF-ZNMIVQPWSA-N	336.359	C17H21FN2O4				lincs	LSM-11854;	;formula	C17H21FN2O4
chebi:64886				C20 sphinganine 1-phosphate(1-)		(2S,3R)-2-ammonio-3-hydroxyeicosyl phosphate	CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O	C20H43NO5P	(2S,3R)-2-azaniumyl-3-hydroxyicosyl phosphate	C20 sphinganine 1-phosphate(1-)	InChI=1S/C20H44NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)19(21)18-26-27(23,24)25/h19-20,22H,2-18,21H2,1H3,(H2,23,24,25)/p-1/t19-,20+/m0/s1	(2S,3R)-2-azaniumyl-3-hydroxyeicosyl phosphate	(2S,3R)-2-ammonio-3-hydroxyicosyl phosphate	408.53290	WEYZCBKZGOIPIU-VQTJNVASSA-M	C20 sphinganine 1-phosphate		chebi:76941		formula	C20H43NO5P
chebi:130245				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		519.612	LOSHTFMJKXKCOQ-QQMNAOGKSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	InChI=1S/C25H33N3O7S/c1-16-11-28(17(2)14-29)25(30)19-6-5-7-20(26-36(4,31)32)24(19)35-23(16)13-27(3)12-18-8-9-21-22(10-18)34-15-33-21/h5-10,16-17,23,26,29H,11-15H2,1-4H3/t16-,17-,23-/m0/s1	C25H33N3O7S		chebi:35358		lincs	LSM-41794;	;formula	C25H33N3O7S
chebi:123073				N-[(1R,3S,4aR,9aS)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C27H31ClN2O6	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	OKSBXXIUCLCGOM-RXDHMRHRSA-N	514.999	InChI=1S/C27H31ClN2O6/c28-18-3-1-16(2-4-18)14-29-25(32)13-20-12-22-21-11-19(30-27(33)17-7-9-34-10-8-17)5-6-23(21)36-26(22)24(15-31)35-20/h1-6,11,17,20,22,24,26,31H,7-10,12-15H2,(H,29,32)(H,30,33)/t20-,22+,24+,26-/m0/s1				lincs	LSM-34516;	;formula	C27H31ClN2O6
chebi:124579				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		C32H37N7O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO	583.682	InChI=1S/C32H37N7O4/c1-22-16-39(23(2)20-40)32(42)28-15-27(34-31(41)19-38-21-33-35-36-38)13-14-29(28)43-30(22)18-37(3)17-24-9-11-26(12-10-24)25-7-5-4-6-8-25/h4-15,21-23,30,40H,16-20H2,1-3H3,(H,34,41)/t22-,23-,30-/m1/s1	CRZXXDMUCPCWOP-IQLGONJTSA-N				lincs	LSM-36021;	;formula	C32H37N7O4
chebi:24236				gibberellin A17		InChI=1S/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/t11-,12-,13-,17-,18+,19+,20-/m1/s1	GA17	C20H26O7	378.41624	gibberellin 17	AUKMHZZVLPQAOX-CDNFTCFOSA-N	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C(O)=O)C(O)=O	7alpha-hydroxy-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,4a,10beta-tricarboxylic acid	(1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4,8-tricarboxylic acid		chebi:20859	chebi:27093		formula	C20H26O7
chebi:110739				N-[(4S,7S,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C28H38FN3O4	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC(=CC=C3)F)C	499.618	InChI=1S/C28H38FN3O4/c1-6-8-27(33)30-23-11-12-25-24(14-23)28(34)31(4)17-26(35-5)19(2)15-32(20(3)18-36-25)16-21-9-7-10-22(29)13-21/h7,9-14,19-20,26H,6,8,15-18H2,1-5H3,(H,30,33)/t19-,20-,26+/m0/s1	WIPGFEBUHVDPHK-CUVVAGTFSA-N		chebi:24995		lincs	LSM-22183;	;formula	C28H38FN3O4
chebi:69520				3-hydroxy-2-hydroxymethyl-9,10-anthraquinone		OCc1cc2C(=O)c3ccccc3C(=O)c2cc1O	254.23750	LMXDYBJTJGPZPD-UHFFFAOYSA-N	InChI=1S/C15H10O4/c16-7-8-5-11-12(6-13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2	2-hydroxy-3-(hydroxymethyl)anthracene-9,10-dione	C15H10O4		chebi:15734	chebi:37483		reaxys	1988488;	;formula	C15H10O4;	;pmid	21973054
chebi:76929				2,3-saturated fatty acid		C3H5O2R	OC(=O)CC[*]		chebi:35366		formula	C3H5O2R
chebi:120272				N-[(2S,3R,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide		368.376	CCC(=O)N[C@@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NCC2=CC(=CC(=C2)F)F	C18H22F2N2O4	KYVBJMXDLCPPRO-ARFHVFGLSA-N	InChI=1S/C18H22F2N2O4/c1-2-17(24)22-15-4-3-14(26-16(15)10-23)8-18(25)21-9-11-5-12(19)7-13(20)6-11/h3-7,14-16,23H,2,8-10H2,1H3,(H,21,25)(H,22,24)/t14-,15+,16+/m0/s1				lincs	LSM-31715;	;formula	C18H22F2N2O4
chebi:38356				trans-hex-4-enoic acid		C\\C=C\\CCC(O)=O	114.14240	(4E)-hex-4-enoic acid	NIDHFQDUBOVBKZ-NSCUHMNNSA-N	C6H10O2	InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/b3-2+		chebi:38355		beilstein	1720997;	;formula	C6H10O2;	;lipid_maps_instance	LMFA01030010
chebi:104991				1-(3-chlorophenyl)-3-[4-[4-morpholinyl(oxo)methyl]phenyl]urea		InChI=1S/C18H18ClN3O3/c19-14-2-1-3-16(12-14)21-18(24)20-15-6-4-13(5-7-15)17(23)22-8-10-25-11-9-22/h1-7,12H,8-11H2,(H2,20,21,24)	C1COCCN1C(=O)C2=CC=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl	C18H18ClN3O3	PSZFDQQWUGYIAD-UHFFFAOYSA-N	359.807				lincs	LSM-16354;	;formula	C18H18ClN3O3
chebi:115906				N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C24H33N3O5S	InChI=1S/C24H33N3O5S/c1-17-14-26(3)18(2)16-32-22-12-11-19(25-33(29,30)20-9-7-6-8-10-20)13-21(22)24(28)27(4)15-23(17)31-5/h6-13,17-18,23,25H,14-16H2,1-5H3/t17-,18+,23+/m0/s1	475.603	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C	BXKRIFOMXVJDTH-YZZKKUAISA-N		chebi:24995		lincs	LSM-27363;	;formula	C24H33N3O5S
chebi:109335				N-(3-acetamidophenyl)-2-methoxybenzamide		C16H16N2O3	284.310	CC(=O)NC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2OC	GECAYOSQSVQYCM-UHFFFAOYSA-N	InChI=1S/C16H16N2O3/c1-11(19)17-12-6-5-7-13(10-12)18-16(20)14-8-3-4-9-15(14)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)		chebi:22702		lincs	LSM-20733;	;formula	C16H16N2O3
chebi:89977				PC(P-16:0/20:3(5Z,8Z,11Z))		PC(16:0/20:3w9)	GPCho(16:0/20:3)	Phosphatidylcholine(36:3)	GPCho(36:3)	Lecithin	XWYIIYJIVUGRQE-YDGSBDHOSA-N	Phosphatidylcholine(16:0/20:3w9)	PC aa C36:3	Phosphatidylcholine(16:0/20:3n9)	C44H82NO7P	GPCho(16:0/20:3w9)	768.100	PC(36:3)	[2-({3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	GPCho(16:0/20:3n9)	1-(1-Enyl-palmitoyl)-2-meadoyl-sn-glycero-3-phosphocholine	PC(16:0/20:3n9)	C(C(CO/C=C\\CCCCCCCCCCCCCC)OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,24-25,29,31,36,39,43H,6-19,21,23,26-28,30,32-35,37-38,40-42H2,1-5H3/b22-20-,25-24-,31-29-,39-36-	Phosphatidylcholine(16:0/20:3)	PC(16:0/20:3)		chebi:36313		hmdb	HMDB11218;	;pmid	24023812;	;formula	C44H82NO7P
chebi:66929				trans,octacis-decaprenylphospho-beta-D-ribofuranose		911.28000	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	1-O-[{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}(hydroxy)phosphoryl]-beta-D-ribofuranose	YRIPSPRNAZBQAG-VSQGLHABSA-N	beta-D-ribofuranosyl-1-monophosphoryldecaprenol	C55H91O8P	InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54-,55+/m1/s1		chebi:26185		pmid	22188377;	;formula	C55H91O8P;	;reaxys	10640701
chebi:94931				N-[(3S,9R,10R)-9-[[[anilino(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		InChI=1S/C36H52N4O6/c1-25-22-40(26(2)24-41)35(43)31-21-30(37-34(42)28-14-7-5-8-15-28)18-19-32(31)46-27(3)13-11-12-20-45-33(25)23-39(4)36(44)38-29-16-9-6-10-17-29/h6,9-10,16-19,21,25-28,33,41H,5,7-8,11-15,20,22-24H2,1-4H3,(H,37,42)(H,38,44)/t25-,26-,27+,33+/m1/s1	C36H52N4O6	LCGKYSOTAAWDQI-ZLFFOLKFSA-N	636.823	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4		chebi:24995		lincs	LSM-6150;	;formula	C36H52N4O6
chebi:105347				1-(1,2-dihydroacenaphthylen-5-yl)ethanone		CC(=O)C1=C2C=CC=C3C2=C(CC3)C=C1	InChI=1S/C14H12O/c1-9(15)12-8-7-11-6-5-10-3-2-4-13(12)14(10)11/h2-4,7-8H,5-6H2,1H3	196.245	C14H12O	SYGRLGANSVWJGM-UHFFFAOYSA-N				lincs	LSM-16710;	;formula	C14H12O
chebi:95619				(2S)-2-[(4R,5R)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-[2-(2-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C23H29N3O4S	OBRGIGMGBKKHMR-FGSXEWAUSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=N3)O[C@H]1CN(C)C)[C@@H](C)CO	443.561	InChI=1S/C23H29N3O4S/c1-17-14-26(18(2)16-27)31(28,29)23-11-9-19(8-10-20-7-5-6-12-24-20)13-21(23)30-22(17)15-25(3)4/h5-7,9,11-13,17-18,22,27H,14-16H2,1-4H3/t17-,18+,22+/m1/s1		chebi:35618		lincs	LSM-6998;	;formula	C23H29N3O4S
chebi:30710				hexafluoromolybdate(3-)		[MoF6](3-)	hexafluoridomolybdate(3-)	F[Mo-3](F)(F)(F)(F)F	F6Mo	hexafluoridomolybdate(III)	RCVLVGATVQBPCC-UHFFFAOYSA-H	InChI=1S/6FH.Mo/h6*1H;/q;;;;;;+3/p-6	209.93042				gmelin	325033;	;formula	F6Mo;	;molbase	1514
chebi:50217				selegiline		selegilina	selegilinum	selegiline	N-methyl-N-(1-methyl-2-phenylethyl)prop-2-yn-1-amine	187.28082	C13H17N	InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3	MEZLKOACVSPNER-UHFFFAOYSA-N	CC(Cc1ccccc1)N(C)CC#C		chebi:73477	chebi:32876		beilstein	2092580;	;drugbank	DB01037;	;formula	C13H17N
chebi:127582				N-[[(4R,5R)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		498.636	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4)[C@H](C)CO	InChI=1S/C27H34N2O5S/c1-19-16-29(20(2)18-30)35(32,33)26-14-13-23(21-9-7-8-10-21)15-24(26)34-25(19)17-28(3)27(31)22-11-5-4-6-12-22/h4-6,9,11-15,19-20,25,30H,7-8,10,16-18H2,1-3H3/t19-,20-,25+/m1/s1	C27H34N2O5S	UFCPYRWCPDLGEX-FHAGJXEFSA-N		chebi:22702		lincs	LSM-39139;	;formula	C27H34N2O5S
chebi:17798		chebi:21312	chebi:13113	chebi:13108	chebi:6230		L-gamma-glutamyl phosphate		C5H10NO7P	PJRXVIJAERNUIP-VKHMYHEASA-N	227.10920	5-oxo-5-(phosphonooxy)-L-norvaline	L-Glutamate 5-phosphate	L-gamma-glutamyl dihydrogen phosphate	(2S)-2-amino-5-oxo-5-(phosphonooxy)pentanoic acid	L-glutam-5-yl phosphate	InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/t3-/m0/s1	N[C@@H](CCC(=O)OP(O)(O)=O)C(O)=O	L-Glutamyl 5-phosphate		chebi:50164		kegg	C03287;	;formula	C5H10NO7P
chebi:2511				agarose		630.54710	C12H20O10(C12H18O9)n	Sepharose	(1->4)-3,6-anhydro-alpha-L-galactopyranosyl-(1->3)-beta-D-galactopyranan	Agarose	[4)-3,6-An-alpha-L-Galp-(1->3)-beta-D-Galp-(1->]n				cas	9012-36-6;	;wikipedia	Agarose;	;kegg	C01399;	;pmid	25450795	25449918	25458280	25598209	25557616	25130135;	;formula	C12H20O10(C12H18O9)n
chebi:77488				(3S)-3-hydroxy-L-ornithine		InChI=1S/C5H12N2O3/c6-2-1-3(8)4(7)5(9)10/h3-4,8H,1-2,6-7H2,(H,9,10)/t3-,4-/m0/s1	NCC[C@H](O)[C@H](N)C(O)=O	L-erythro-beta-hydroxyornithine	(3S)-3-hydroxyornithine	C5H12N2O3	(3S)-3-hydroxy-L-ornithine	UHPDQDWXMXBLRX-IMJSIDKUSA-N	148.16040		chebi:83925		reaxys	5244928;	;formula	C5H12N2O3
chebi:66896				(+)-5-oxo-1,2-campholide		182.21640	C10H14O3	(+)-5-oxo-1,2-campholide	(1S,5S)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octane-3,6-dione	InChI=1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m1/s1	CC1(C)[C@@H]2CC(=O)O[C@@]1(C)CC2=O	UDJVKSCOEHSXBZ-LDWIPMOCSA-N		chebi:66953		pmid	21906366;	;formula	C10H14O3;	;metacyc	CPD-865
chebi:17546		chebi:18813	chebi:11080	chebi:452		(2Z)-5-isopropyl-2-methylhexa-2,5-dienal		(Z)-2-Methyl-5-isopropylhexa-2,5-dienal	InChI=1S/C10H16O/c1-8(2)10(4)6-5-9(3)7-11/h5,7-8H,4,6H2,1-3H3/b9-5-	152.23344	cis-2-Methyl-5-isopropylhexa-2,5-dienal	C10H16O	CC(C)C(=C)C\\C=C(\\C)C=O	KDMDLRXLBMMBSU-UITAMQMPSA-N	(2Z)-2,6-dimethyl-5-methylidenehept-2-enal		chebi:24551		cas	112164-19-9;	;um-bbd_compid	c0680;	;kegg	C04435;	;formula	C10H16O;	;lipid_maps_instance	LMPR0102020001
chebi:60596				alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc		LZIAPCWNARELDV-UDDYFYEPSA-N	998.88420	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	alpha-Neu5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp	C37H62N2O29	InChI=1S/C37H62N2O29/c1-9(44)38-17-11(46)3-37(36(58)59,68-30(17)19(48)12(47)4-40)60-8-16-20(49)23(52)26(55)34(64-16)65-28-15(7-43)63-33(18(22(28)51)39-10(2)45)67-31-21(50)13(5-41)62-35(27(31)56)66-29-14(6-42)61-32(57)25(54)24(29)53/h11-35,40-43,46-57H,3-8H2,1-2H3,(H,38,44)(H,39,45)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22+,23-,24+,25+,26+,27+,28+,29+,30+,31-,32?,33-,34-,35-,37+/m0/s1	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulonosyl-(2->6)-beta-D-galactosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose				beilstein	4901893;	;pmid	7790083;	;formula	C37H62N2O29
chebi:15474		chebi:19584	chebi:11578	chebi:1102		2-furoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(furan-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	IIKOXWXMCPEVLL-DJVIHCHSSA-N	2-furylformyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccco1	2-Furoyl-CoA	2-furoyl-coenzyme A	861.60358	InChI=1S/C26H38N7O18P3S/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)14-4-3-8-46-14)11-48-54(44,45)51-53(42,43)47-10-15-19(50-52(39,40)41)18(35)24(49-15)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-13,15,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,18-,19-,20+,24-/m1/s1	C26H38N7O18P3S		chebi:17984		kegg	C00845;	;pmid	16347977	4655411	2170335	4318274;	;formula	C26H38N7O18P3S;	;reaxys	20380491
chebi:128553				LSM-40107		356.503	C22H32N2O2	CC=CC1=CC=C(C=C1)[C@H]2[C@H](N[C@@H]2CO)CN(C(C)C)C(=O)C3CCC3	InChI=1S/C22H32N2O2/c1-4-6-16-9-11-17(12-10-16)21-19(23-20(21)14-25)13-24(15(2)3)22(26)18-7-5-8-18/h4,6,9-12,15,18-21,23,25H,5,7-8,13-14H2,1-3H3/t19-,20-,21+/m1/s1	HPOHRDWPCZRFFC-NJYVYQBISA-N				lincs	LSM-40107;	;formula	C22H32N2O2
chebi:132812				2-methylquinoxaline		2-methyl-1,4-naphthyridine	C12=C(N=CC(=N1)C)C=CC=C2	2-methylquinoxaline	ALHUXMDEZNLFTA-UHFFFAOYSA-N	C9H8N2	144.174	InChI=1S/C9H8N2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h2-6H,1H3				cas	7251-61-8;	;pmid	16406213;	;formula	C9H8N2;	;reaxys	113307
chebi:112808				4-[[5-(difluoromethylthio)-4-methyl-1,2,4-triazol-3-yl]methoxy]-5-methylisoquinoline		InChI=1S/C15H14F2N4OS/c1-9-4-3-5-10-6-18-7-11(13(9)10)22-8-12-19-20-15(21(12)2)23-14(16)17/h3-7,14H,8H2,1-2H3	LTTNTPOYRNRKKM-UHFFFAOYSA-N	CC1=CC=CC2=CN=CC(=C12)OCC3=NN=C(N3C)SC(F)F	336.361	C15H14F2N4OS				lincs	LSM-24218;	;formula	C15H14F2N4OS
chebi:119105				2-[(2S,3S,6R)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide		PFEWRFQNGBURGF-RJGXRXQPSA-N	InChI=1S/C26H28N4O5/c1-16-25(17(2)35-30-16)29-26(33)28-22-13-12-21(34-23(22)15-31)14-24(32)27-20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-13,21-23,31H,14-15H2,1-2H3,(H,27,32)(H2,28,29,33)/t21-,22-,23+/m0/s1	CC1=C(C(=NO1)C)NC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	476.525	C26H28N4O5				lincs	LSM-30554;	;formula	C26H28N4O5
chebi:83355				eliglustat(1+)		1-[(2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-2-(octanoylamino)propyl]pyrrolidinium	C23H37N2O4	405.55030	FJZZPCZKBUKGGU-AUSIDOKSSA-O	CCCCCCCC(=O)N[C@H](C[NH+]1CCCC1)[C@H](O)c1ccc2OCCOc2c1	InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/p+1/t19-,23-/m1/s1				formula	C23H37N2O4
chebi:72344				alpha-D-kanosamine(1+)		[NH3+][C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O	InChI=1S/C6H13NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6+/m1/s1	BQCCAEOLPYCBAE-RXRWUWDJSA-O	3-ammonio-3-deoxy-alpha-D-glucose	alpha-D-kanosaminium(1+)	180.17910	C6H14NO5	3-azaniumyl-3-deoxy-alpha-D-glucopyranose		chebi:65296		pdbechem	TOA;	;metacyc	CPD-10224;	;formula	C6H14NO5
chebi:102426				2-[(2S,4aS,12aR)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		C30H34N4O6S	578.681	KPGMTKVYFCJESC-WSHBGFIESA-N	InChI=1S/C30H34N4O6S/c1-20-3-7-24(8-4-20)41(37,38)33-22-5-10-27-25(17-22)30(36)34(2)26-9-6-23(40-28(26)19-39-27)18-29(35)32-16-13-21-11-14-31-15-12-21/h3-5,7-8,10-12,14-15,17,23,26,28,33H,6,9,13,16,18-19H2,1-2H3,(H,32,35)/t23-,26-,28-/m0/s1	CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@H](CC[C@H](O4)CC(=O)NCCC5=CC=NC=C5)N(C3=O)C		chebi:35358		lincs	LSM-13777;	;formula	C30H34N4O6S
chebi:79862				Evadol hydrochloride		SBDJVBDJRLFVCL-UHFFFAOYSA-N	InChI=1S/C16H19NO3.ClH/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12;/h3-10,15-16,18H,17H2,1-2H3;1H	beta-Amino-4-methoxy-alpha-(4-methoxyphenyl)benzeneethanol hydrochloride	309.78800	C16H20ClNO3	2-Amino-1,2-bis(p-methoxyphenyl)ethanol hydrochloride	Cl.COc1ccc(cc1)C(N)C(O)c1ccc(OC)cc1				cas	5934-19-0;	;kegg	C15360;	;formula	C16H20ClNO3
chebi:77639				sulochrin(1-)		YJRLSCDUYLRBIZ-UHFFFAOYSA-M	331.29730	InChI=1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3/p-1	COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1[O-]	3-hydroxy-2-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)benzoyl]-5-methylphenolate	C17H15O7	sulochrin				formula	C17H15O7
chebi:53572				poly(vinyl butyral) macromolecule		poly(vinylbutyral)	(C8H14O2)n	poly(vinyl butyral)	polyvinyl butyral	Tpf-37	poly[(2-propyl-1,3-dioxane-4,6-diyl)methylene]	polyvinylbutyral				beilstein	8757102;	;cas	63148-65-2	81032-39-5;	;formula	(C8H14O2)n
chebi:104999				4-[[dimethoxyphosphoryl(phenyl)methyl]amino]benzoic acid		C16H18NO5P	WHQFKVXQCJGLRI-UHFFFAOYSA-N	InChI=1S/C16H18NO5P/c1-21-23(20,22-2)15(12-6-4-3-5-7-12)17-14-10-8-13(9-11-14)16(18)19/h3-11,15,17H,1-2H3,(H,18,19)	COP(=O)(C(C1=CC=CC=C1)NC2=CC=C(C=C2)C(=O)O)OC	335.292		chebi:22723		lincs	LSM-16362;	;formula	C16H18NO5P
chebi:124557				1-(1,3-benzodioxol-5-yl)-3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		561.630	C30H35N5O6	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CN(C)CC5=CC=NC=C5)[C@H](C)CO	NCLMVBXMEZWKRK-VKIDHGPPSA-N	InChI=1S/C30H35N5O6/c1-19-14-35(20(2)17-36)29(37)23-5-4-6-24(33-30(38)32-22-7-8-25-26(13-22)40-18-39-25)28(23)41-27(19)16-34(3)15-21-9-11-31-12-10-21/h4-13,19-20,27,36H,14-18H2,1-3H3,(H2,32,33,38)/t19-,20+,27-/m0/s1				lincs	LSM-35999;	;formula	C30H35N5O6
chebi:32608				D-isoleucinate		(2R,3R)-2-amino-3-methylpentanoate	AGPKZVBTJJNPAG-RFZPGFLSSA-M	C6H12NO2	InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t4-,5-/m1/s1	D-isoleucinate	D-isoleucine anion	CC[C@@H](C)[C@@H](N)C([O-])=O	130.16502		chebi:32612		formula	C6H12NO2
chebi:53206				cis-tetradec-7-enoic acid		(Z)-tetradec-7-enoic acid	acido cis-7-tetradecenoico	(7Z)-tetradec-7-enoic acid	acide cis-7-tetradecenoique	C14H26O2	Tetradecen-(7c)-saeure	Tetradec-7c-ensaeure	InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h7-8H,2-6,9-13H2,1H3,(H,15,16)/b8-7-	(7Z)-tetradec-7-enic acid	(cis-Delta(7))-tetradecenoic acid	(Z)-7-tetradecenoic acid	Tetradecensaeure(cis-Delta(7))	tetradec-7c-enoic acid	226.35500	CCCCCC\\C=C/CCCCCC(O)=O	7Z-tetradecenoic acid	ZVXDGKJSUPWREP-FPLPWBNLSA-N		chebi:36004		beilstein	1707608;	;pmid	4352242;	;reaxys	1707608;	;formula	C14H26O2;	;lipid_maps_instance	LMFA01030249
chebi:103028				(2S,3S,3aR,9bR)-7-(2-fluorophenyl)-3-(hydroxymethyl)-1-methyl-6-oxo-N-(2,2,2-trifluoroethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		IFOYIUHYIPKUPM-ZZCKCESHSA-N	439.404	CN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=CC=C4F)[C@@H]([C@H]1C(=O)NCC(F)(F)F)CO	C21H21F4N3O3	InChI=1S/C21H21F4N3O3/c1-27-17-13(14(9-29)18(27)19(30)26-10-21(23,24)25)8-28-16(17)7-6-12(20(28)31)11-4-2-3-5-15(11)22/h2-7,13-14,17-18,29H,8-10H2,1H3,(H,26,30)/t13-,14-,17+,18-/m0/s1				lincs	LSM-14374;	;formula	C21H21F4N3O3
chebi:28455		chebi:6176	chebi:51798	chebi:21227		D-arabinitol 1-phosphate		L-Arabinitol 5-phosphate	1-O-phosphono-D-arabinitol	C5H13O8P	232.12568	D-arabinitol 1-(dihydrogen phosphate)	OC[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O	5-O-phosphono-L-arabinitol	VJDOAZKNBQCAGE-UOWFLXDJSA-N	InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5-/m1/s1				kegg	C03509;	;formula	232.12568	C5H13O8P
chebi:117138				1-[2-(4-methylphenyl)ethyl]-N-[3-(4-methyl-1-piperazinyl)propyl]-5-oxo-3-pyrrolidinecarboxamide		CIDMARPQRXSPAU-UHFFFAOYSA-N	CC1=CC=C(C=C1)CCN2CC(CC2=O)C(=O)NCCCN3CCN(CC3)C	C22H34N4O2	386.532	InChI=1S/C22H34N4O2/c1-18-4-6-19(7-5-18)8-11-26-17-20(16-21(26)27)22(28)23-9-3-10-25-14-12-24(2)13-15-25/h4-7,20H,3,8-17H2,1-2H3,(H,23,28)		chebi:46770		lincs	LSM-28587;	;formula	C22H34N4O2
chebi:55417				maleimides				chebi:35356		
chebi:52831		chebi:50974	chebi:52777		Delta(11)-fatty acyl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCC=C[*]	11,12-didehydroacyl-coenzyme A	11,12-didehydroacyl-CoA	C33H55N7O17P3SR	946.81300	Delta(11)-acyl-coenzyme A	Delta(11)-acyl-CoA		chebi:51006		pmid	20403437	6726081	10767556;	;formula	C33H55N7O17P3SR
chebi:16919		chebi:41678	chebi:23404	chebi:14028	chebi:3909		creatine		N-methyl-N-guanylglycine	Kreatin	(alpha-methylguanido)acetic acid	alpha-Methylguanidino acetic acid	InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)	N-carbamimidoyl-N-methylglycine	C4H9N3O2	CVSVTCORWBXHQV-UHFFFAOYSA-N	Creatin	(N-methylcarbamimidamido)acetic acid	N-(aminoiminomethyl)-N-methylglycine	Creatine	131.13328	N-amidinosarcosine	((amino(imino)methyl)(methyl)amino)acetic acid	N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE	Methylglycocyamine	CN(CC(O)=O)C(N)=N	N-Methyl-N-guanylglycine	N-[amino(imino)methyl]-N-methylglycine				wikipedia	Creatine;	;pdbechem	CRN;	;kegg	C00300;	;formula	C4H9N3O2;	;cas	57-00-1;	;metacyc	CREATINE;	;reaxys	907175;	;beilstein	907175;	;hmdb	HMDB00064;	;gmelin	240513;	;drugbank	DB00148;	;pmid	21556832	22422801	17253521	11867929	11483809	19968328	19741514	17190852	22252611	16445883	12878267	22386973	19651674	21698493	22347384	7752905	12184144	18555535	21660517	19082141	22465051	22196490	22101931	12085493	22521466	11356982	22429992	22038587
chebi:84642				(Rp)-cGMPS		(Rp)-guanosine-3',5'-cyclic monophosphorothioate	C10H12N5O6PS	361.27100	guanosine-3,5-cyclic monophosphorothioate, Rp-isomer	JZAJZXRXCHCRMU-KVBUDSETSA-N	InChI=1S/C10H12N5O6PS/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(20-9)1-19-22(18,23)21-6/h2-3,5-6,9,16H,1H2,(H,18,23)(H3,11,13,14,17)/t3-,5-,6-,9-,22-/m1/s1	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2CO[P@](S)(=O)O[C@H]2[C@H]1O	2-amino-9-[(2R,4aR,6R,7R,7aS)-7-hydroxy-2-oxo-2-sulfanyltetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one	Rp-cGMPS				reaxys	9156878;	;formula	C10H12N5O6PS;	;pmid	24605759
chebi:95442				2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		MRJCPWMBHXTRFB-HGAMEBRSSA-N	InChI=1S/C29H32N2O5/c1-31(2)20-10-13-26-24(14-20)25-15-23(35-27(18-32)29(25)36-26)16-28(33)30-17-19-8-11-22(12-9-19)34-21-6-4-3-5-7-21/h3-14,23,25,27,29,32H,15-18H2,1-2H3,(H,30,33)/t23-,25-,27-,29+/m0/s1	488.576	C29H32N2O5	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC5=CC=CC=C5		chebi:35618		lincs	LSM-6821;	;formula	C29H32N2O5
chebi:103679				1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C31H44N4O7	InChI=1S/C31H44N4O7/c1-20-16-35(21(2)18-36)30(37)25-14-23(32-31(38)33-24-10-12-27-28(15-24)41-19-40-27)9-11-26(25)42-22(3)8-6-7-13-39-29(20)17-34(4)5/h9-12,14-15,20-22,29,36H,6-8,13,16-19H2,1-5H3,(H2,32,33,38)/t20-,21-,22+,29+/m0/s1	584.705	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)C	BFYBBBSDVFDXJC-ZMROOPMESA-N		chebi:24995		lincs	LSM-15023;	;formula	C31H44N4O7
chebi:83082				(4Z,7Z)-deca-4,7-dien-1-yl hydrogen sulfate		(4Z,7Z)-deca-4,7-dien-1-yl hydrogen sulfate	234.31300	CC\\C=C/C\\C=C/CCCOS(O)(=O)=O	InChI=1S/C10H18O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h3-4,6-7H,2,5,8-10H2,1H3,(H,11,12,13)/b4-3-,7-6-	C10H18O4S	IUFFPMSLKYCSDC-CWWKMNTPSA-N		chebi:25704	chebi:26819		formula	C10H18O4S
chebi:44930				N-(p-nitrophenylphosphobutanoyl)glycine		N-[4-(4-nitrophenylphospho)butanoyl]glycine	N-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}glycine	C12H15N2O8P	OC(=O)CNC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O	InChI=1S/C12H15N2O8P/c15-11(13-8-12(16)17)2-1-7-23(20,21)22-10-5-3-9(4-6-10)14(18)19/h3-6H,1-2,7-8H2,(H,13,15)(H,16,17)(H,20,21)	4-nitrophenylphosphobutanoyl-glycine	WLNKGRQBMNPVSJ-UHFFFAOYSA-N	346.22990		chebi:16180		beilstein	6350644;	;pdb	1YEI;	;pdbechem	PGG;	;pmid	9826512;	;formula	C12H15N2O8P
chebi:104341				N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		SSHPSTSVPAJXGJ-GUXCAODWSA-N	InChI=1S/C22H33N5O5S/c1-15-10-26(4)16(2)13-32-19-8-7-17(24-33(29,30)21-12-25(3)14-23-21)9-18(19)22(28)27(5)11-20(15)31-6/h7-9,12,14-16,20,24H,10-11,13H2,1-6H3/t15-,16+,20+/m1/s1	C22H33N5O5S	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)C	479.595		chebi:24995		lincs	LSM-15706;	;formula	C22H33N5O5S
chebi:128485				[(1R)-1'-ethylsulfonyl-2-[(2-fluorophenyl)methyl]-7-methoxy-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		C24H28FN3O4S	473.562	InChI=1S/C24H28FN3O4S/c1-3-33(30,31)28-14-24(15-28)13-27(11-16-6-4-5-7-19(16)25)21(12-29)23-22(24)18-9-8-17(32-2)10-20(18)26-23/h4-10,21,26,29H,3,11-15H2,1-2H3/t21-/m0/s1	HAGSOQVDWJKDRG-NRFANRHFSA-N	CCS(=O)(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=CC=C5F				lincs	LSM-40039;	;formula	C24H28FN3O4S
chebi:70940				N-pentacosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		PXALBCATZKLJLS-BOPYQAQKSA-N	InChI=1S/C47H97N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-33-36-39-46(51)48-44(42-56-57(53,54)55-41-40-49(4,5)6)47(52)45(50)38-35-32-29-27-26-28-31-34-37-43(2)3/h43-45,47,50,52H,7-42H2,1-6H3,(H-,48,51,53,54)/t44-,45+,47-/m0/s1	833.25600	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	4-hydroxy-15-methyl-N-pentacosanoylhexadecasphinganine-1-phosphocholine	C47H97N2O7P		chebi:70776		formula	C47H97N2O7P
chebi:32852				L-valinium		C5H12NO2	(1S)-1-carboxy-2-methylpropan-1-aminium	118.15432	L-valinium	CC(C)[C@H]([NH3+])C(O)=O	L-valine cation	InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/t4-/m0/s1	KZSNJWFQEVHDMF-BYPYZUCNSA-O		chebi:32860		formula	C5H12NO2
chebi:107096				4-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(prop-2-enylthio)-5-thiazolone		C15H13NO4S2	InChI=1S/C15H13NO4S2/c1-3-4-21-15-16-10(14(17)22-15)5-9-6-11(18-2)13-12(7-9)19-8-20-13/h3,5-7H,1,4,8H2,2H3	ABLYHHAPJOFYQH-UHFFFAOYSA-N	335.401	COC1=CC(=CC2=C1OCO2)C=C3C(=O)SC(=N3)SCC=C				lincs	LSM-18450;	;formula	C15H13NO4S2
chebi:35525				5alpha-gonane		232.40422	[H][C@]12CCCC[C@]1([H])[C@@]1([H])CC[C@]3([H])CCC[C@@]3([H])[C@]1([H])CC2	UACIBCPNAKBWHX-YTLBIWTGSA-N	C17H28	InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12-,13+,14+,15-,16-,17+/m1/s1	5alpha-gonane		chebi:35528		formula	C17H28
chebi:59677				5-carboxy-2',7'-dichlorofluorescein		C21H10Cl2O7	OC(=O)c1ccc2c(c1)C(=O)OC21c2cc(Cl)c(O)cc2Oc2cc(O)c(Cl)cc12	2',7'-dichloro-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid	JGZVUTYDEVUNMK-UHFFFAOYSA-N	445.20600	InChI=1S/C21H10Cl2O7/c22-13-4-11-17(6-15(13)24)29-18-7-16(25)14(23)5-12(18)21(11)10-2-1-8(19(26)27)3-9(10)20(28)30-21/h1-7,24-25H,(H,26,27)				formula	C21H10Cl2O7
chebi:94985				2-[[3-(2-naphthalenyl)-1-oxobut-2-enyl]amino]benzoic acid		331.365	PGFQXGLPJUCTOI-UHFFFAOYSA-N	CC(=CC(=O)NC1=CC=CC=C1C(=O)O)C2=CC3=CC=CC=C3C=C2	InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)	C21H17NO3		chebi:48470		lincs	LSM-6209;	;formula	C21H17NO3
chebi:121366				N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methylbenzamide		310.415	InChI=1S/C18H18N2OS/c1-12-6-5-7-13(10-12)17(21)20-18-15(11-19)14-8-3-2-4-9-16(14)22-18/h5-7,10H,2-4,8-9H2,1H3,(H,20,21)	MGTUSCSBWRYSNB-UHFFFAOYSA-N	C18H18N2OS	CC1=CC=CC(=C1)C(=O)NC2=C(C3=C(S2)CCCCC3)C#N				lincs	LSM-32809;	;formula	C18H18N2OS
chebi:121441				6-[2-(1-azepanyl)-2-oxoethoxy]-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one		331.407	InChI=1S/C19H25NO4/c1-19(2)12-16(21)15-11-14(7-8-17(15)24-19)23-13-18(22)20-9-5-3-4-6-10-20/h7-8,11H,3-6,9-10,12-13H2,1-2H3	C19H25NO4	CC1(CC(=O)C2=C(O1)C=CC(=C2)OCC(=O)N3CCCCCC3)C	RZKPEBUKISOUDQ-UHFFFAOYSA-N				lincs	LSM-32884;	;formula	C19H25NO4
chebi:107766				LSM-19143		C21H22N2O3S	YOCIGGXACNXBQR-UHFFFAOYSA-N	382.478	CCOC(=O)CSC1=C(C(C2C(=N1)CCCC2=O)C3=CC=C(C=C3)C)C#N	InChI=1S/C21H22N2O3S/c1-3-26-18(25)12-27-21-15(11-22)19(14-9-7-13(2)8-10-14)20-16(23-21)5-4-6-17(20)24/h7-10,19-20H,3-6,12H2,1-2H3				lincs	LSM-19143;	;formula	C21H22N2O3S
chebi:83680				(R)-metolachlor ESA		329.41200	C15H23NO5S	2-{(2-ethyl-6-methylphenyl)[(2R)-1-methoxypropan-2-yl]amino}-2-oxoethanesulfonic acid	CIGKZVUEZXGYSV-GFCCVEGCSA-N	CCc1cccc(C)c1N([C@H](C)COC)C(=O)CS(O)(=O)=O	InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)/t12-/m1/s1		chebi:83679		formula	C15H23NO5S
chebi:33487				dithionite(1-)		HO4S2	HS2O4(-)	InChI=1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-1	[(HO)(O)SSO2](-)	OS(=O)S([O-])=O	GRWZHXKQBITJKP-UHFFFAOYSA-M	129.13754	hydrogen dithionite				formula	HO4S2
chebi:128342				[(8R,9S,10R)-9-[4-(4-fluorophenyl)phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C22H27FN2O/c1-24-12-2-3-13-25-20(14-24)22(21(25)15-26)18-6-4-16(5-7-18)17-8-10-19(23)11-9-17/h4-11,20-22,26H,2-3,12-15H2,1H3/t20-,21-,22-/m0/s1	354.462	C22H27FN2O	CN1CCCCN2[C@@H](C1)[C@@H]([C@@H]2CO)C3=CC=C(C=C3)C4=CC=C(C=C4)F	DFXXWLCMZUFDSQ-FKBYEOEOSA-N				lincs	LSM-39897;	;formula	C22H27FN2O
chebi:79404				Y 23684		WHMCSFWQVGJBGM-UHFFFAOYSA-N	Clc1ccc(cc1)-n1nc-2c(CCS(=O)c3ccccc-23)cc1=O	2-(4-Chlorophenyl)-5,6-dihydro-[1]benzothepino[5,4-c]pyridazin-3(2H)-one-7-oxide	356.82600	C18H13ClN2O2S	InChI=1S/C18H13ClN2O2S/c19-13-5-7-14(8-6-13)21-17(22)11-12-9-10-24(23)16-4-2-1-3-15(16)18(12)20-21/h1-8,11H,9-10H2				cas	118288-67-8;	;kegg	C14838;	;formula	C18H13ClN2O2S
chebi:96034				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(propyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		381.514	DWRDFVJCWRIGSC-RYRKJORJSA-N	InChI=1S/C19H35N5O3/c1-5-8-22(4)12-18-15(2)11-23(16(3)13-25)19(26)7-6-9-24-17(14-27-18)10-20-21-24/h10,15-16,18,25H,5-9,11-14H2,1-4H3/t15-,16+,18+/m1/s1	C19H35N5O3	CCCN(C)C[C@H]1[C@@H](CN(C(=O)CCCN2C(=CN=N2)CO1)[C@@H](C)CO)C		chebi:24995		lincs	LSM-7413;	;formula	C19H35N5O3
chebi:63001				3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-)		[H][C@@](C)(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C	trihydroxycoprostanoyl-CoA(4-)	1196.13800	3,7,12-trihydroxycoprostanoyl-CoA(4-)	3alpha,7alpha,12alpha-trihydroxycoprostanoyl-CoA(4-)	MNYDLIUNNOCPHG-TUTZYBGQSA-J	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}	THCA-CoA(4-)	C48H76N7O20P3S	InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26?,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1		chebi:131622		formula	C48H76N7O20P3S
chebi:114084				3-fluoro-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@H](C)CO	505.582	InChI=1S/C29H32FN3O4/c1-18-8-10-21(11-9-18)23-13-25-27(31-14-23)37-26(19(2)15-33(29(25)36)20(3)17-34)16-32(4)28(35)22-6-5-7-24(30)12-22/h5-14,19-20,26,34H,15-17H2,1-4H3/t19-,20-,26+/m1/s1	C29H32FN3O4	WIHAZNHSVPJONK-KYTVRQNUSA-N				lincs	LSM-25516;	;formula	C29H32FN3O4
chebi:35688				benzimidazolecarboxylic acid		benzimidazolecarboxylic acids	benzimidazolecarboxylic acid		chebi:25384		formula	
chebi:81469				5alpha-Pregnan-20alpha-ol-3-one		DYVGYXXLXQESJE-SKLBOBKVSA-N	InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-14,16-19,22H,4-12H2,1-3H3/t13-,14-,16-,17+,18-,19-,20-,21+/m0/s1	C21H34O2	Allopregnan-20alpha-ol-3-one	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	318.49350				cas	516-59-6;	;kegg	C18041;	;formula	C21H34O2
chebi:100839				1-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-methoxyphenyl)urea		InChI=1S/C29H40N4O5/c1-19-15-33(16-21-9-10-21)20(2)18-38-26-12-11-23(14-25(26)28(34)32(3)17-27(19)37-5)31-29(35)30-22-7-6-8-24(13-22)36-4/h6-8,11-14,19-21,27H,9-10,15-18H2,1-5H3,(H2,30,31,35)/t19-,20-,27+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4	C29H40N4O5	NFEVTECKVPPYCJ-OWOAZTCBSA-N	524.653		chebi:24995		lincs	LSM-12213;	;formula	C29H40N4O5
chebi:104135				LSM-15493		286.371	C20H18N2	WXPVMCVBNSRZQA-UHFFFAOYSA-N	C1CC2=C3C(=NCCN3C4=C2C=C(C=C4)C5=CC=CC=C5)C1	InChI=1S/C20H18N2/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18/h1-3,5-6,9-10,13H,4,7-8,11-12H2				lincs	LSM-15493;	;formula	C20H18N2
chebi:38954				temephos		COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1	Phosphorothioic acid, O,O'-(thiodi-4,1-phenylene) O,O,O',O'-tetramethyl ester	O,O,O',O'-tetramethyl O,O'-(sulfanediyldibenzene-4,1-diyl) bis(thiophosphate)	Abate	C16H20O6P2S3	O,O,O',O'-tetramethyl O,O'-(sulfanediyldibenzene-4,1-diyl) bis(phosphorothioate)	466.47192	O,O'-(Thiodi-p-phenylene) O,O,O',O'-tetramethyl bis(phosphorothioate)	InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3	WWJZWCUNLNYYAU-UHFFFAOYSA-N				beilstein	1896901;	;cas	3383-96-8;	;lincs	LSM-3148;	;kegg	C18809	D06062;	;formula	C16H20O6P2S3
chebi:95681				1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C24H33F3N6O4/c1-16-11-33(17(2)14-34)22(35)5-4-10-32-12-20(29-30-32)15-37-21(16)13-31(3)23(36)28-19-8-6-18(7-9-19)24(25,26)27/h6-9,12,16-17,21,34H,4-5,10-11,13-15H2,1-3H3,(H,28,36)/t16-,17-,21+/m0/s1	526.553	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)N=N2)[C@@H](C)CO	DVUZCPZOEGBIKA-XGHQBKJUSA-N	C24H33F3N6O4		chebi:24995		lincs	LSM-7060;	;formula	C24H33F3N6O4
chebi:15623		chebi:229	chebi:18579		3-deoxy-D-glycero-hexo-2,5-diulosonic acid		2,5-Diketo-3-deoxy-D-gluconate	InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/t3-/m0/s1	176.12412	IBGYNIRCYXIAON-VKHMYHEASA-N	(4S)-4,6-dihydroxy-2,5-dioxohexanoic acid	3-deoxy-D-glycero-hexo-2,5-diulosonic acid	(4S)-4,6-Dihydroxy-2,5-dioxohexanoate	3-Deoxy-D-glycero-2,5-hexodiulosonate	OCC(=O)[C@@H](O)CC(=O)C(O)=O	C6H8O6	3-deoxy-D-glycero-2,5-hexodiulosonic acid		chebi:35951		kegg	C04349;	;formula	C6H8O6
chebi:17709		chebi:2486	chebi:13743	chebi:22247	chebi:12059	chebi:13741	chebi:40562		5'-adenylyl sulfate		adenosine phosphosulfate	APS	5'-Adenylyl sulfate	IRLPACMLTUPBCL-KQYNXXCUSA-N	InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1	Adenosine 5'-phosphosulfate	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]1O	C10H14N5O10PS	Adenylylsulfate	427.28562	5'-adenylyl hydrogen sulfate	ADENOSINE-5'-PHOSPHOSULFATE		chebi:16826	chebi:37096	chebi:37875		pdbechem	ADX;	;kegg	C00224;	;formula	C10H14N5O10PS;	;cas	485-84-7;	;drugbank	DB03708;	;knapsack	C00007445
chebi:15880		chebi:8964	chebi:12749	chebi:22055		S-methyl 3-phospho-1-thio-D-glycerate		S-Methyl-3-phospho-1-thio-D-glycerate	S-methyl (2R)-2-hydroxy-3-(phosphonooxy)propanethioate	InChI=1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/t3-/m1/s1	216.15042	VSSDMJHMYISZJU-GSVOUGTGSA-N	C4H9O6PS	CSC(=O)[C@H](O)COP(O)(O)=O		chebi:37696	chebi:51277		kegg	C04399;	;formula	C4H9O6PS
chebi:106024				6-methyl-2-(trifluoromethyl)-3,5-dihydroimidazo[4,5-f]benzimidazole		240.185	JAEVGTNIGRKNBP-UHFFFAOYSA-N	CC1=NC2=CC3=C(C=C2N1)NC(=N3)C(F)(F)F	C10H7F3N4	InChI=1S/C10H7F3N4/c1-4-14-5-2-7-8(3-6(5)15-4)17-9(16-7)10(11,12)13/h2-3H,1H3,(H,14,15)(H,16,17)				lincs	LSM-17385;	;formula	C10H7F3N4
chebi:108017				2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]thio]acetic acid methyl ester		InChI=1S/C14H17N3O2S/c1-17-12(9-8-11-6-4-3-5-7-11)15-16-14(17)20-10-13(18)19-2/h3-7H,8-10H2,1-2H3	CN1C(=NN=C1SCC(=O)OC)CCC2=CC=CC=C2	C14H17N3O2S	291.370	HRJBQUREDQBSBB-UHFFFAOYSA-N		chebi:35683		lincs	LSM-19394;	;formula	C14H17N3O2S
chebi:100475				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		InChI=1S/C33H33N5O3S/c1-33(2,3)42(41)38-21-27-18-28(32(40)36-20-23-11-14-35-15-12-23)37-31(30(27)29(38)13-16-39)26-6-4-5-25(17-26)24-9-7-22(19-34)8-10-24/h4-12,14-15,17-18,29,39H,13,16,20-21H2,1-3H3,(H,36,40)/t29-,42-/m0/s1	SIVBIYNXLDZPKJ-WHAQVLKXSA-N	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCC5=CC=NC=C5	C33H33N5O3S	579.714		chebi:18379		lincs	LSM-11849;	;formula	C33H33N5O3S
chebi:108131				2-(1H-benzimidazol-2-yl)-4-(3,4-dimethoxyphenyl)-3-oxobutanenitrile		C19H17N3O3	335.357	COC1=C(C=C(C=C1)CC(=O)C(C#N)C2=NC3=CC=CC=C3N2)OC	InChI=1S/C19H17N3O3/c1-24-17-8-7-12(10-18(17)25-2)9-16(23)13(11-20)19-21-14-5-3-4-6-15(14)22-19/h3-8,10,13H,9H2,1-2H3,(H,21,22)	YABKZGMDARWCEV-UHFFFAOYSA-N		chebi:51681		lincs	LSM-19508;	;formula	C19H17N3O3
chebi:66695				metachromin S		2-hydroxy-5-[(3-methylbutyl)amino]-3-{(2E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-en-1-yl}cyclohexa-2,5-diene-1,4-dione	InChI=1S/C26H39NO3/c1-17(2)12-15-27-22-16-23(28)25(30)21(24(22)29)10-9-18(3)11-14-26(6)13-7-8-19(4)20(26)5/h8-9,16-17,20,27,30H,7,10-15H2,1-6H3/b18-9+/t20-,26-/m1/s1	CC(C)CCNC1=CC(=O)C(O)=C(C\\C=C(/C)CC[C@@]2(C)CCC=C(C)[C@H]2C)C1=O	YBVKKXUZRPNHQO-JEJCENLRSA-N	C26H39NO3	413.59280		chebi:67273		chemspider	23076805;	;pmid	18057748;	;formula	C26H39NO3;	;reaxys	18556301
chebi:36397				thiomorpholine-3,5-dicarboxylic acid		InChI=1S/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)	191.20600	OC(=O)C1CSCC(N1)C(O)=O	thiomorpholine-3,5-dicarboxylic acid	1,4-thiomorpholine-3,5-dicarboxylic acid	C6H9NO4S	MHRLWUPLSHYLOK-UHFFFAOYSA-N		chebi:35692	chebi:33576		cas	91828-95-4;	;formula	C6H9NO4S
chebi:94016				4-[[[3-[[[3,5-bis[(3,4-disulfoanilino)-oxomethyl]anilino]-oxomethyl]amino]-5-[(3,4-disulfoanilino)-oxomethyl]phenyl]-oxomethyl]amino]benzene-1,2-disulfonic acid		1329.246	C1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2)NC(=O)NC3=CC(=CC(=C3)C(=O)NC4=CC(=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)C(=O)NC5=CC(=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)C(=O)NC6=CC(=C(C=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O	CPISLWFLHGUZHF-UHFFFAOYSA-N	C41H32N6O29S8	InChI=1S/C41H32N6O29S8/c48-37(42-23-1-5-29(77(53,54)55)33(15-23)81(65,66)67)19-9-20(38(49)43-24-2-6-30(78(56,57)58)34(16-24)82(68,69)70)12-27(11-19)46-41(52)47-28-13-21(39(50)44-25-3-7-31(79(59,60)61)35(17-25)83(71,72)73)10-22(14-28)40(51)45-26-4-8-32(80(62,63)64)36(18-26)84(74,75)76/h1-18H,(H,42,48)(H,43,49)(H,44,50)(H,45,51)(H2,46,47,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)		chebi:22702		lincs	LSM-4605;	;formula	C41H32N6O29S8
chebi:52175				NIR-1 dye		dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]hepta-2,4,6-trien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate	[K+].[K+].[H]C(=CC([H])=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O)C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O	NIR1	dipotassium 2-{7-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-3-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate	875.12300	C38H40K2N2O11S3	DZSYJVXGONVNKA-UHFFFAOYSA-L	Near infrared cromophore 1	InChI=1S/C38H42N2O11S3.2K/c1-6-39-31-19-17-27-28(23-26(53(46,47)48)24-32(27)54(49,50)51)35(31)38(4,5)34(39)15-11-9-7-8-10-14-33-37(2,3)29-22-25(36(41)42)16-18-30(29)40(33)20-12-13-21-52(43,44)45;;/h7-11,14-19,22-24H,6,12-13,20-21H2,1-5H3,(H3-,41,42,43,44,45,46,47,48,49,50,51);;/q;2*+1/p-2	Near infrared 1				patent	WO03082988;	;formula	C38H40K2N2O11S3
chebi:1684				3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al		C21H32O5	C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O	InChI=1S/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-17,19,22,24-25H,2-10H2,1H3/t12-,13-,14+,15+,16-,17+,19-,20+,21-/m1/s1	3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al	YWTDWORQGPLRLL-RXKIGOLRSA-N	364.477				kegg	C05474;	;formula	C21H32O5
chebi:109978				LSM-21405		RIYOKFYBASFFQM-RHGYRFJNSA-N	467.558	C26H33N3O5	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)CC3=CC4=C(C=C3)OCO4)C)[C@H](C)CO	InChI=1S/C26H33N3O5/c1-5-6-19-9-21-25(27-11-19)34-24(17(2)12-29(26(21)31)18(3)15-30)14-28(4)13-20-7-8-22-23(10-20)33-16-32-22/h5-11,17-18,24,30H,12-16H2,1-4H3/t17-,18+,24-/m0/s1				lincs	LSM-21405;	;formula	C26H33N3O5
chebi:99048				2-[(3R,6aR,8R,10aR)-1-[(3,5-dichlorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide		C21H28Cl2N2O6	COCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CC(=CC(=C3)Cl)Cl)O	InChI=1S/C21H28Cl2N2O6/c1-29-5-4-24-20(27)9-17-2-3-18-19(31-17)12-30-11-16(26)10-25(18)21(28)13-6-14(22)8-15(23)7-13/h6-8,16-19,26H,2-5,9-12H2,1H3,(H,24,27)/t16-,17-,18-,19+/m1/s1	475.364	GXFSXISHSMAVNQ-MKXGPGLRSA-N				lincs	LSM-10427;	;formula	C21H28Cl2N2O6
chebi:93257				2-[[(4-tert-butylphenyl)-oxomethyl]amino]-4,5-dichlorobenzoic acid		InChI=1S/C18H17Cl2NO3/c1-18(2,3)11-6-4-10(5-7-11)16(22)21-15-9-14(20)13(19)8-12(15)17(23)24/h4-9H,1-3H3,(H,21,22)(H,23,24)	OEPGZWSBBHNYFS-UHFFFAOYSA-N	366.239	C18H17Cl2NO3	CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2C(=O)O)Cl)Cl		chebi:22702		lincs	LSM-3601;	;formula	C18H17Cl2NO3
chebi:86945				syringaldehyde acetate		C11H12O5	InChI=1S/C11H12O5/c1-7(13)16-11-9(14-2)4-8(6-12)5-10(11)15-3/h4-6H,1-3H3	4-acetoxy-3,5-dimethoxy benzaldehyde	4-formyl-2,6-dimethoxyphenyl acetate	CSWKYHGBYCNZAS-UHFFFAOYSA-N	224.21000	COc1cc(C=O)cc(OC)c1OC(C)=O	O-acetylsyringaldehyde		chebi:47622	chebi:22698	chebi:51681		reaxys	1980827;	;formula	C11H12O5
chebi:118277				2-[(2R,5R,6S)-5-benzamido-6-(hydroxymethyl)-2-oxanyl]acetic acid methyl ester		COC(=O)C[C@H]1CC[C@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2	FMDKDGDDTIJRQT-MGPQQGTHSA-N	C16H21NO5	InChI=1S/C16H21NO5/c1-21-15(19)9-12-7-8-13(14(10-18)22-12)17-16(20)11-5-3-2-4-6-11/h2-6,12-14,18H,7-10H2,1H3,(H,17,20)/t12-,13-,14-/m1/s1	307.342				lincs	LSM-29726;	;formula	C16H21NO5
chebi:100752				N-[(2R,3R,6S)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-fluorobenzamide		336.359	InChI=1S/C17H21FN2O4/c1-20(2)16(22)9-13-7-8-14(15(10-21)24-13)19-17(23)11-3-5-12(18)6-4-11/h3-8,13-15,21H,9-10H2,1-2H3,(H,19,23)/t13-,14-,15+/m1/s1	AKLLRXAVVXEIMF-KFWWJZLASA-N	C17H21FN2O4	CN(C)C(=O)C[C@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)C2=CC=C(C=C2)F				lincs	LSM-12126;	;formula	C17H21FN2O4
chebi:27982		chebi:27025	chebi:9628		(2-methylphenyl)acetonitrile		o-methylphenylacetonitrile	C9H9N	Tolylacetonitrile	o-Methylbenzyl cyanide	o-Tolylacetonitrile	131.17450	2-methylbenzyl cyanide	(2-methylphenyl)acetonitrile	InChI=1S/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3	WMGVPDQNPUQRND-UHFFFAOYSA-N	2-Methylbezeneacetonitrile	Cc1ccccc1CC#N		chebi:18379		beilstein	907182;	;cas	22364-68-7;	;kegg	C02596;	;reaxys	907182;	;formula	C9H9N
chebi:77851				(2S)-2-ammonio-3-oxo-4-(phosphonatooxy)butanoate(2-)		InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t3-/m0/s1	(2S)-2-azaniumyl-3-oxo-4-(phosphonatooxy)butanoate	C4H6NO7P	LMKSRFWSQAKTOE-VKHMYHEASA-L	(2S)-2-amino-3-oxo-4-(phosphonooxy)butanoate	211.06780	[NH3+][C@H](C([O-])=O)C(=O)COP([O-])([O-])=O		chebi:33558		formula	C4H6NO7P
chebi:102420				N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-2-fluoro-N-methylbenzamide		InChI=1S/C23H30ClFN2O5S/c1-16(22(32-4)14-26(3)23(29)20-7-5-6-8-21(20)25)13-27(17(2)15-28)33(30,31)19-11-9-18(24)10-12-19/h5-12,16-17,22,28H,13-15H2,1-4H3/t16-,17-,22+/m0/s1	C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@@H](CN(C)C(=O)C2=CC=CC=C2F)OC	C23H30ClFN2O5S	501.013	FWFBMTYWKZBKQZ-PNLZDCPESA-N		chebi:35358		lincs	LSM-13771;	;formula	C23H30ClFN2O5S
chebi:82167				Dinex		QJYHUJAGJUHXJN-UHFFFAOYSA-N	InChI=1S/C12H14N2O5/c15-12-10(8-4-2-1-3-5-8)6-9(13(16)17)7-11(12)14(18)19/h6-8,15H,1-5H2	266.25000	Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C1CCCCC1	C12H14N2O5				cas	131-89-5;	;kegg	C19038;	;formula	C12H14N2O5
chebi:2124				5-pyridoxolactone		7-hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one	165.14612	Cc1ncc2C(=O)OCc2c1O	5-pyridoxic acid lactone	PPAXBSPBIWBREI-UHFFFAOYSA-N	5-Pyridoxolactone	InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3	C8H7NO3		chebi:25000		cas	4543-56-0;	;kegg	C06052;	;hmdb	HMDB04291;	;formula	C8H7NO3;	;beilstein	140335;	;metacyc	CPD-9028;	;reaxys	140335;	;pmid	9211301	3771565
chebi:93080				LSM-3375		CC1(C2=C(C[C@H]3N1C(=O)N(C3=O)CC4=CC=CC=C4)C5=CC=CC=C5N2)C	359.422	InChI=1S/C22H21N3O2/c1-22(2)19-16(15-10-6-7-11-17(15)23-19)12-18-20(26)24(21(27)25(18)22)13-14-8-4-3-5-9-14/h3-11,18,23H,12-13H2,1-2H3/t18-/m1/s1	YWVZSRSKYWCHBZ-GOSISDBHSA-N	C22H21N3O2				lincs	LSM-3375;	;formula	C22H21N3O2
chebi:89147				PC(20:2(11Z,14Z)/20:1(11Z))		Phosphatidylcholine(40:3)	C48H90NO8P	VSWBEFJQWZEWPT-KWPMQJQMSA-N	PC aa C40:3	GPCho(20:2n6/20:1n9)	1-Eicosadienoyl-2-eicosenoyl-sn-glycero-3-phosphocholine	Lecithin	Phosphatidylcholine(20:2n6/20:1n9)	PC(20:2n6/20:1n9)	GPCho(40:3)	Phosphatidylcholine(20:2w6/20:1w9)	840.206	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	(2-{[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(20:2/20:1)	GPCho(20:2w6/20:1w9)	InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,46H,6-13,15,17-19,24-45H2,1-5H3/b16-14-,22-20-,23-21-/t46-/m1/s1	Phosphatidylcholine(20:2/20:1)	PC(40:3)	PC(20:2w6/20:1w9)	PC(20:2/20:1)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08341;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C48H90NO8P;	;pmid	24023812
chebi:91007				aromatic carboxylate		an aromatic carboxylate	44.010	CO2R	*C([O-])=O		chebi:29067		formula	CO2R
chebi:37869				octan-2-ol		130.22792	2-octanol	2-hydroxyoctane	hexylmethylcarbinol	beta-octyl alcohol	1-methyl-1-heptanol	2-octyl alcohol	s-octyl alcohol	sec-caprylic alcohol	sec-octyl alcohol	octan-2-ol	C8H18O	InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3	CCCCCCC(C)O	methyl hexyl carbinol	secondary caprylic alcohol	SJWFXCIHNDVPSH-UHFFFAOYSA-N	hexyl methyl carbinol	methylhexylcarbinol	n-octan-2-ol	1-methylheptyl alcohol		chebi:37868	chebi:35681		agr	IND44612730;	;gmelin	131016;	;formula	C8H18O;	;cas	123-96-6;	;beilstein	1719322;	;reaxys	1719322;	;pmid	22763743	23918924
chebi:72488				Dnp-Trp-Gln		SJTCEKJCCJBARK-ROUUACIJSA-N	N-(2,4-dinitrophenyl)-L-tryptophyl-L-glutamine	498.44550	DNP-Trp	NC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O	C22H22N6O8	InChI=1S/C22H22N6O8/c23-20(29)8-7-17(22(31)32)26-21(30)18(9-12-11-24-15-4-2-1-3-14(12)15)25-16-6-5-13(27(33)34)10-19(16)28(35)36/h1-6,10-11,17-18,24-25H,7-9H2,(H2,23,29)(H,26,30)(H,31,32)/t17-,18-/m0/s1		chebi:46761		pmid	22877585;	;formula	C22H22N6O8
chebi:85840				triacylglycerol 55:7		TG(55:7)	C58H98O6	891.3951	[*]C(=O)OCC(COC([*])=O)OC([*])=O	TAG(55:7)		chebi:17855		formula	C58H98O6
chebi:89263				1-Isopropyl-2-methylbenzene		1-Methyl-2-isopropylbenzene	Ortho-cymene	134.219	1-Methyl-2-(1-methylethyl)-Benzene	1-Methyl-2-(1-methylethyl)benzene, 9CI	C10H14	CC(C)C1=CC=CC=C1C	1-(1-Methylethyl)-2-methylbenzene	O-Cymol	1-methyl-2-(propan-2-yl)benzene	Cymene, ortho	O-Cymene	1-Methyl-2-isopropylbenzol	2-Isopropyltoluene	O-Isopropyltoluene	WWRCMNKATXZARA-UHFFFAOYSA-N	1-Methyl-2-(1-methylethyl)-benzene	1-Methyl,2-N-isopropylbenzene	O-Mentha-1,3,5-triene	InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3				cas	527-84-4;	;hmdb	HMDB37050;	;pmid	24023812	3979538	19167006	24657864	19772730;	;formula	C10H14;	;knapsack	C00010974
chebi:114616				3-cyclohexyl-1,1-bis(2-methylpropyl)thiourea		270.479	CC(C)CN(CC(C)C)C(=S)NC1CCCCC1	C15H30N2S	RQQYMIYZTDXXRP-UHFFFAOYSA-N	InChI=1S/C15H30N2S/c1-12(2)10-17(11-13(3)4)15(18)16-14-8-6-5-7-9-14/h12-14H,5-11H2,1-4H3,(H,16,18)				lincs	LSM-26078;	;formula	C15H30N2S
chebi:100212				LSM-11589		InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)28-15-8-7-14-27(28)26-13-6-5-10-23(26)20-38-29(21)18-31(3)39(35,36)25-12-9-11-24(16-25)37-4/h5-16,21-22,29,33H,17-20H2,1-4H3/t21-,22-,29-/m1/s1	C30H36N2O6S	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)[C@H](C)CO	552.684	GTRXSASKUSVSHJ-IEOSBIPESA-N		chebi:35358		lincs	LSM-11589;	;formula	C30H36N2O6S
chebi:121331				5-[[[(5-tert-butyl-2-methyl-3-furanyl)-oxomethyl]amino]methyl]-2-furancarboxylic acid ethyl ester		CCOC(=O)C1=CC=C(O1)CNC(=O)C2=C(OC(=C2)C(C)(C)C)C	C18H23NO5	BEEZNWLPFBEOPP-UHFFFAOYSA-N	333.380	InChI=1S/C18H23NO5/c1-6-22-17(21)14-8-7-12(24-14)10-19-16(20)13-9-15(18(3,4)5)23-11(13)2/h7-9H,6,10H2,1-5H3,(H,19,20)		chebi:33308		lincs	LSM-32774;	;formula	C18H23NO5
chebi:120964				6-methyl-2-(phenylmethylene)-4,9-dihydro-3H-carbazol-1-one		BELRFZNMVLSEKG-UHFFFAOYSA-N	C20H17NO	287.356	CC1=CC2=C(C=C1)NC3=C2CCC(=CC4=CC=CC=C4)C3=O	InChI=1S/C20H17NO/c1-13-7-10-18-17(11-13)16-9-8-15(20(22)19(16)21-18)12-14-5-3-2-4-6-14/h2-7,10-12,21H,8-9H2,1H3				lincs	LSM-32407;	;formula	C20H17NO
chebi:91424				2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1,5-dimethyl-6-oxo-3-pyridinecarboxamide		RWEVIPRMPFNTLO-UHFFFAOYSA-N	InChI=1S/C16H17FIN3O4/c1-9-7-11(15(23)20-25-6-5-22)14(21(2)16(9)24)19-13-4-3-10(18)8-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,23)	CC1=CC(=C(N(C1=O)C)NC2=C(C=C(C=C2)I)F)C(=O)NOCCO	C16H17FIN3O4	461.227		chebi:25529		lincs	LSM-1165;	;formula	C16H17FIN3O4
chebi:127016				N-[[(3R,9S,10R)-16-benzamido-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26-,32-/m1/s1	C35H44N4O6	LFSFSXVVLAKPPY-VUKRRIEASA-N	616.748		chebi:24995		lincs	LSM-38579;	;formula	C35H44N4O6
chebi:119125				2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[oxo(propylamino)methyl]amino]-2-oxanyl]-N-(2-phenylethyl)acetamide		UMDIUEAUIUREDG-FGTMMUONSA-N	CCCNC(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CC(=O)NCCC2=CC=CC=C2	C20H31N3O4	InChI=1S/C20H31N3O4/c1-2-11-22-20(26)23-17-9-8-16(27-18(17)14-24)13-19(25)21-12-10-15-6-4-3-5-7-15/h3-7,16-18,24H,2,8-14H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17+,18-/m1/s1	377.479				lincs	LSM-30574;	;formula	C20H31N3O4
chebi:26875				terpenyl phosphate		terpenyl phosphates		chebi:37841		formula	
chebi:50743		chebi:336019	chebi:31451	chebi:47297		cyproterone acetate		UWFYSQMTEOIJJG-FDTZYFLXSA-N	[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H]	C24H29ClO4	acetic acid (8R,9S,10S,13S,14S,17R)-17-acetyl-6-(S)-chloro-10,13-dimethyl-3-(R)-oxo-1,2,3,8,9,10,11,12,13,14,15,16,17,20-tetradecahydro-cyclopropa[1,2]cyclopenta[a]phenanthren-17-yl ester	InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1	6-chloro-3,20-dioxo-1beta,2beta-dihydro-3'H-cyclopropa[1,2]pregna-4,6-dien-17-yl acetate	416.93736	CYPROTERONE ACETATE	Cyproterone 17-O-acetate		chebi:47622	chebi:36885	chebi:47909		wikipedia	Cyproterone_Acetate;	;cas	427-51-0;	;pdbechem	CA4;	;kegg	D01368;	;formula	C24H29ClO4;	;patent	US3234093	DE1189991;	;beilstein	2342172;	;drugbank	DB04839
chebi:113852				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea		NMJAJKSBHFWFOJ-VVBPWWLESA-N	508.534	C25H31F3N4O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CNC)[C@@H](C)CO	InChI=1S/C25H31F3N4O4/c1-15-13-32(16(2)14-33)23(34)11-17-10-20(8-9-21(17)36-22(15)12-29-3)31-24(35)30-19-6-4-18(5-7-19)25(26,27)28/h4-10,15-16,22,29,33H,11-14H2,1-3H3,(H2,30,31,35)/t15-,16+,22+/m1/s1				lincs	LSM-25284;	;formula	C25H31F3N4O4
chebi:30520				octafluorotungstate(2-)		F8W	octafluoridotungstate(2-)	InChI=1S/8FH.W/h8*1H;/q;;;;;;;;+6/p-8	[WF8](2-)	335.82723	octafluoridotungstate(VI)	FBEZHLXMZUBEOH-UHFFFAOYSA-F	F[W--](F)(F)(F)(F)(F)(F)F				gmelin	533557;	;formula	F8W
chebi:58092				N-phosphocreatinate(2-)		{[iminio(phosphonatoamino)methyl](methyl)amino}acetate	N-phosphocreatine dianion	CN(CC([O-])=O)C(=[NH2+])NP([O-])([O-])=O	InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)/p-2	C4H8N3O5P	N-phosphocreatinate	DRBBFCLWYRJSJZ-UHFFFAOYSA-L	N-phosphocreatine	209.09720				metacyc	CREATINE-P;	;formula	C4H8N3O5P
chebi:18278		chebi:12568	chebi:7136	chebi:21535	chebi:12458		N-acetyl-D-glucosaminyldiphosphodolichol		N-Acetyl-D-glucosaminyl-diphosphodolichol	N-Acetyl-D-glucosaminyldiphosphodolichol	C28H51NO12P2(C5H8)n		chebi:24274		kegg	G00001	C04500;	;formula	C28H51NO12P2(C5H8)n
chebi:103249				LSM-14593		UIYBGHYPRRSBHH-IZBJGVDFSA-N	CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C=CC)[C@H]2N1CC4=COC=N4)CO	412.483	InChI=1S/C22H28N4O4/c1-3-5-14-6-7-18-19-16(10-25(18)22(14)29)17(11-27)20(21(28)23-8-4-2)26(19)9-15-12-30-13-24-15/h3,5-7,12-13,16-17,19-20,27H,4,8-11H2,1-2H3,(H,23,28)/t16-,17-,19+,20-/m1/s1	C22H28N4O4		chebi:22475		lincs	LSM-14593;	;formula	C22H28N4O4
chebi:15939		chebi:24418	chebi:5508		glycyrrhizinic acid		glycyrrhizic acid	Glycyrrhizic acid	822.93210	[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O	C42H62O16	30-hydroxy-11,30-dioxoolean-12-en-3beta-yl (2-O-beta-D-glucopyranosyluronic acid)-alpha-D-glucopyranosiduronic acid	(3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid	InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1	Glycyrrhizin	LPLVUJXQOOQHMX-QWBHMCJMSA-N		chebi:27093	chebi:24302	chebi:51689		wikipedia	Glycyrrhizin;	;beilstein	77922;	;kegg	C02284;	;hmdb	HMDB29843;	;formula	C42H62O16;	;lipid_maps_instance	LMPR0106150013;	;cas	1405-86-3;	;reaxys	77922;	;metacyc	GLYCYRRHIZINATE;	;pmid	24497916	15013279	11282481
chebi:6852				Methyl 5-hydroxy-2-benzimidazole carbamate		InChI=1S/C9H9N3O3/c1-15-9(14)12-8-10-6-3-2-5(13)4-7(6)11-8/h2-4,13H,1H3,(H2,10,11,12,14)	207.186	C9H9N3O3	COC(=O)Nc1nc2cc(O)ccc2[nH]1	Methyl 5-hydroxy-2-benzimidazole carbamate	UINGPWWYGSJYAY-UHFFFAOYSA-N				cas	22769-68-2;	;kegg	C10902;	;formula	C9H9N3O3
chebi:98354				N-[(2S,3R)-4-[(4-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		527.032	InChI=1S/C24H31ClN2O7S/c1-16(12-27(17(2)14-28)35(30,31)20-8-6-19(25)7-9-20)23(32-4)13-26(3)24(29)18-5-10-21-22(11-18)34-15-33-21/h5-11,16-17,23,28H,12-15H2,1-4H3/t16-,17+,23-/m1/s1	KWUJCNXGEDOTIS-SAHWJRBASA-N	C24H31ClN2O7S	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC		chebi:35358		lincs	LSM-9733;	;formula	C24H31ClN2O7S
chebi:34021				(S)-Indenestrol A		C18H18O2	BBOUFHMHCBZYJJ-NSHDSACASA-N	CCC1=C([C@@H](C)c2cc(O)ccc12)c1ccc(O)cc1	266.335	(S)-Indenestrol A	InChI=1S/C18H18O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-11,19-20H,3H2,1-2H3/t11-/m0/s1		chebi:37910		cas	115217-04-4;	;kegg	C14545;	;formula	C18H18O2
chebi:131038				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		522.680	C30H42N4O4	AZNYJAZMHSMGDJ-RXYILKCJSA-N	InChI=1S/C30H42N4O4/c1-21-17-34(22(2)20-35)29(36)16-25-15-26(32-30(37)24-11-13-31-14-12-24)9-10-27(25)38-28(21)19-33(3)18-23-7-5-4-6-8-23/h9-15,21-23,28,35H,4-8,16-20H2,1-3H3,(H,32,37)/t21-,22-,28+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO		chebi:25529		lincs	LSM-42586;	;formula	C30H42N4O4
chebi:52333				1,2-dioleoyl-sn-glycerol		CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC	InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-/t37-/m0/s1	C39H72O5	620.98600	DG(18:1(9Z)/18:1(9Z)/0:0)	AFSHUZFNMVJNKX-LLWMBOQKSA-N	sn-1,2-dioleoylglycerol	sn-1,2-Diolein	1,2-di-(9Z-octadecenoyl)-sn-glycerol	(2S)-3-hydroxypropane-1,2-diyl (9Z)bis-octadec-9-enoate	DG(18:1/18:1/0:0)		chebi:75945	chebi:17815		beilstein	1730457;	;hmdb	HMDB07218;	;formula	C39H72O5;	;lipid_maps_instance	LMGL02010049;	;cas	24529-88-2;	;reaxys	1730457
chebi:61628				phenyl N-acetyl-alpha-D-glucosaminide		C14H19NO6	phenyl alpha-N-acetyl-D-glucosaminide	ZUJDLWWYFIZERS-KSTCHIGDSA-N	phenyl 2-acetamido-2-deoxy-alpha-D-glucoside	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1Oc1ccccc1	InChI=1S/C14H19NO6/c1-8(17)15-11-13(19)12(18)10(7-16)21-14(11)20-9-5-3-2-4-6-9/h2-6,10-14,16,18-19H,7H2,1H3,(H,15,17)/t10-,11-,12-,13-,14+/m1/s1	phenyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside	297.30380	Phenyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside		chebi:27425		cas	10139-04-5;	;reaxys	92366;	;formula	C14H19NO6
chebi:17751		chebi:23769	chebi:4587	chebi:14162		dihydrostreptomycin 3'alpha,6-bisphosphate		(1R,2S,3S,4R,5S,6S)-2,4-dicarbamimidamido-3,6-dihydroxy-5-(phosphonooxy)cyclohexyl 5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-[(phosphonooxy)methyl]-alpha-L-lyxofuranoside	C21H43N7O18P2	Dihydrostreptomycin 3'alpha,6-bisphosphate	InChI=1S/C21H43N7O18P2/c1-5-21(34,4-41-47(35,36)37)16(45-17-9(26-2)12(32)10(30)6(3-29)43-17)18(42-5)44-14-7(27-19(22)23)11(31)8(28-20(24)25)15(13(14)33)46-48(38,39)40/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1	CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)COP(O)(O)=O)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N	743.55002	ZDDYYKRGKUKSLN-TWBNDLJKSA-N				kegg	C01280;	;formula	C21H43N7O18P2
chebi:77937				sodium[alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll]		sodium (methyl 3-deoxy-alpha-D-manno-oct-2-ulopyranonosid)yl-(2->8)-(prop-2-en-1-yl 3-deoxy-alpha-D-manno-oct-2-ulopyranosid)onate	methyl (3-deoxy-alpha-Dmanno-oct-2-ulopyranosyl)onate-(2->8)-sodium (allyl 3-deoxy-alpha-D-manno-oct-2-ulopyranosid)onate	C20H31NaO15	[Na+].COC(=O)[C@]1(C[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)CO)OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O	534.44090	InChI=1S/C20H32O15.Na/c1-3-4-32-19(17(28)29)5-9(22)14(27)16(34-19)12(25)8-33-20(18(30)31-2)6-10(23)13(26)15(35-20)11(24)7-21;/h3,9-16,21-27H,1,4-8H2,2H3,(H,28,29);/q;+1/p-1/t9-,10-,11-,12-,13-,14-,15-,16-,19-,20-;/m1./s1	NYBZRTSVCPTLOT-XBYURITPSA-M	Kdo-Me-(2->8)-Kdo allyl glycoside sodium salt	Na[alpha-Kdo1Me-(2->8)-alpha-Kdo-OAll]				pmid	19665108;	;formula	C20H31NaO15
chebi:59735				cinchocaine hydrochloride		2-butoxy-N-(2-(diethylamino)ethyl)cinchoninamide monohydrochloride	2-butoxy-N-(2-diethylaminoethyl)cinchoninic acid amide hydrochloride	2-{[(2-butoxyquinolin-4-yl)carbonyl]amino}-N,N-diethylethanaminium chloride	C20H30ClN3O2	2-butoxy-N-(2-diethylaminoethyl)cinchoninamide hydrochloride	InChI=1S/C20H29N3O2.ClH/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3;/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24);1H	dibucaine HCl	IVHBBMHQKZBJEU-UHFFFAOYSA-N	379.92400	dibucaine hydrochloride	[Cl-].CCCCOc1cc(C(=O)NCC[NH+](CC)CC)c2ccccc2n1	cinchocaine HCl	2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide hydrochloride	2-N-butoxy-N-(2-diethylaminoethyl)cinchoninamide hydrochloride				cas	61-12-1;	;kegg	D02220;	;formula	C20H30ClN3O2;	;drugbank	DB00527;	;beilstein	3770332;	;patent	US1825623
chebi:74069				(11Z)-eicosenoyl-CoA(4-)		(11Z)-eicosenoyl-CoA	(11Z)-icosenoyl-CoA(4-)	CCCCCCCC\\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	1056.00200	11cis-eicosenoyl-CoA(4-)	C41H68N7O17P3S	ZDRKXADSROCWCG-FVLDFCIYSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11Z)-icos-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	11cis-icosenoyl-CoA(4-)	(11Z)-eicosenoyl-coenzyme A(4-)	C20:1(n-9)-CoA(4-)	(11Z)-icosenoyl-coenzyme A(4-)	InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,28-30,34-36,40,51-52H,4-10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b12-11-/t30-,34-,35-,36+,40-/m1/s1		chebi:84947	chebi:77331		formula	C41H68N7O17P3S
chebi:115710				3,3,3-trifluoro-2-hydroxy-2-[4-[methoxycarbonyl(methyl)amino]phenyl]propanoic acid methyl ester		AYHCDPNOUNUKBK-UHFFFAOYSA-N	InChI=1S/C13H14F3NO5/c1-17(11(19)22-3)9-6-4-8(5-7-9)12(20,10(18)21-2)13(14,15)16/h4-7,20H,1-3H3	C13H14F3NO5	321.250	CN(C1=CC=C(C=C1)C(C(=O)OC)(C(F)(F)F)O)C(=O)OC		chebi:23003		lincs	LSM-27167;	;formula	C13H14F3NO5
chebi:109037				2-(2-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylamino]-4-oxazolecarbonitrile		IXFPNFLNBKWULR-UHFFFAOYSA-N	C20H19N3O3	349.384	COC1=CC=C(C=C1)CCNC2=C(N=C(O2)C3=CC=CC=C3OC)C#N	InChI=1S/C20H19N3O3/c1-24-15-9-7-14(8-10-15)11-12-22-20-17(13-21)23-19(26-20)16-5-3-4-6-18(16)25-2/h3-10,22H,11-12H2,1-2H3				lincs	LSM-20435;	;formula	C20H19N3O3
chebi:32246				Tolvaptan		C26H25ClN2O3	Tolvaptan				cas	150683-30-0;	;kegg	D01213;	;formula	C26H25ClN2O3
chebi:111275				1-[[(1,3-dimethyl-4-pyrazolyl)-oxomethyl]amino]-3-(4-methylphenyl)thiourea		C14H17N5OS	303.384	CC1=CC=C(C=C1)NC(=S)NNC(=O)C2=CN(N=C2C)C	UMWSNLSHTPSJBX-UHFFFAOYSA-N	InChI=1S/C14H17N5OS/c1-9-4-6-11(7-5-9)15-14(21)17-16-13(20)12-8-19(3)18-10(12)2/h4-8H,1-3H3,(H,16,20)(H2,15,17,21)				lincs	LSM-22731;	;formula	C14H17N5OS
chebi:70337				(22E,24R)-ergosta-7,22-diene-6beta-methoxy-3beta,5alpha-diol		(3beta,5alpha,6beta,22E)-6-methoxyergosta-7,22-diene-3,5-diol	GQVCGTRDXSDAHC-KNXFMRPFSA-N	InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3/b9-8+/t19-,20+,21-,23+,24-,25-,26+,27+,28+,29-/m0/s1	444.68960	C29H48O3	CO[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)\\C=C\\[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O		chebi:25698	chebi:36836		pmid	21043476;	;formula	C29H48O3;	;reaxys	23447396
chebi:408174				arformoterol		arformoterol	N-{2-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide	(R,R)-formoterol	344.40490	[H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1	C19H24N2O4	InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1	BPZSYCZIITTYBL-YJYMSZOUSA-N	(-)-formoterol		chebi:63082		beilstein	7861827;	;kegg	D07463;	;formula	C19H24N2O4;	;drugbank	DB01274;	;cas	67346-49-0;	;patent	US2011014246;	;pmid	20214460	18990965	15324892	20406080
chebi:91339				3-[[4-[2-(3-chloroanilino)-4-pyrimidinyl]-2-pyridinyl]amino]-1-propanol		C18H18ClN5O	IYNDTACKOAXKBJ-UHFFFAOYSA-N	355.822	C1=CC(=CC(=C1)Cl)NC2=NC=CC(=N2)C3=CC(=NC=C3)NCCCO	InChI=1S/C18H18ClN5O/c19-14-3-1-4-15(12-14)23-18-22-9-6-16(24-18)13-5-8-21-17(11-13)20-7-2-10-25/h1,3-6,8-9,11-12,25H,2,7,10H2,(H,20,21)(H,22,23,24)				lincs	LSM-1025;	;formula	C18H18ClN5O
chebi:68145				(4alpha->8)-bis-4'-O-methylgallocatechin		ISROEXZIVCZASE-AVFWISQGSA-N	COc1c(O)cc(cc1O)[C@H]1Oc2c(C[C@@H]1O)c(O)cc(O)c2[C@H]1[C@H](O)[C@H](Oc2cc(O)cc(O)c12)c1cc(O)c(OC)c(O)c1	638.57220	C32H30O14	InChI=1S/C32H30O14/c1-43-31-18(37)3-11(4-19(31)38)28-22(41)9-14-15(34)10-17(36)25(30(14)46-28)26-24-16(35)7-13(33)8-23(24)45-29(27(26)42)12-5-20(39)32(44-2)21(40)6-12/h3-8,10,22,26-29,33-42H,9H2,1-2H3/t22-,26-,27-,28+,29+/m0/s1	(2R,2'R,3S,3'S,4S)-2,2'-bis(3,5-dihydroxy-4-methoxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol		chebi:72585		pmid	21553897;	;formula	C32H30O14;	;reaxys	8381156
chebi:123955				1-(3,5-dimethyl-4-isoxazolyl)-3-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C28H43N5O6	InChI=1S/C28H43N5O6/c1-17-15-33(18(2)16-34)27(35)23-13-22(30-28(36)31-26-20(4)32-39-21(26)5)10-11-24(23)38-19(3)9-7-8-12-37-25(17)14-29-6/h10-11,13,17-19,25,29,34H,7-9,12,14-16H2,1-6H3,(H2,30,31,36)/t17-,18+,19-,25+/m0/s1	OIOMLIQJBPNRTR-WKGYELDXSA-N	545.672	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-35397;	;formula	C28H43N5O6
chebi:100002				3-chloro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C23H30ClN3O5S	PSXVKIUCJIMJLV-PONJGIIJSA-N	496.021	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-21-11-18(26-33(29,30)19-7-5-6-17(24)10-19)8-9-20(21)23(28)27(3)13-22(15)31-4/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16-,22+/m0/s1		chebi:24995		lincs	LSM-11381;	;formula	C23H30ClN3O5S
chebi:105265				4-(2,4-dichlorophenoxy)butanoic acid [2-oxo-2-[(phenylmethyl)amino]ethyl] ester		InChI=1S/C19H19Cl2NO4/c20-15-8-9-17(16(21)11-15)25-10-4-7-19(24)26-13-18(23)22-12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12-13H2,(H,22,23)	C1=CC=C(C=C1)CNC(=O)COC(=O)CCCOC2=C(C=C(C=C2)Cl)Cl	C19H19Cl2NO4	KDDHIANPFLSMEU-UHFFFAOYSA-N	396.265		chebi:23697		lincs	LSM-16628;	;formula	C19H19Cl2NO4
chebi:49108				dopachrome		InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)	OC(=O)C1CC2=CC(=O)C(=O)C=C2N1	VJNCICVKUHKIIV-UHFFFAOYSA-N	5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid	C9H7NO4	193.15622	2,3,5,6-tetrahydro-5,6-dioxo-1H-indole-2-carboxylic acid		chebi:25622		beilstein	181818;	;cas	3571-34-4;	;formula	C9H7NO4
chebi:77680				1-palmityl-2-acetyl-3-palmitoyl-sn-glycerol		1-hexadecyl-2-acetyl-3-hexadecanoyl-sn-glycerol	(2R)-2-acetoxy-3-(hexadecyloxy)propyl hexadecanoate	596.96460	AHYRTHPOYQENFP-PSXMRANNSA-N	C37H72O5	InChI=1S/C37H72O5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-40-33-36(42-35(3)38)34-41-37(39)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36H,4-34H2,1-3H3/t36-/m1/s1	(2R)-2-acetoxy-3-(hexadecyloxy)propyl palmitate	1-O-hexadecyl-2-acetyl-3-hexadecanoyl-sn-glycerol	CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(C)=O		chebi:17473		formula	C37H72O5
chebi:16175		chebi:13979	chebi:23171	chebi:3657	chebi:86563		cholest-4-en-3-one		[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	Cholest-4-en-3-one	Cholestenone	4-Cholesten-3-one	cholest-4-en-3-one	C27H44O	384.63766	4-cholesten-3-one	InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1	NYOXRYYXRWJDKP-GYKMGIIDSA-N		chebi:47909		pdbechem	K2B;	;kegg	C00599;	;hmdb	HMDB00921;	;formula	C27H44O;	;lipid_maps_instance	LMST01010015;	;cas	601-57-0;	;pmid	24565079	24465993	24927729;	;knapsack	C00036093;	;metacyc	CPD-323
chebi:44276				[(2R,3R,4R,5R)-5-(adenin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate		[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)	InChI=1S/C15H24N5O16P3/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(35-37(24,25)26)11(23)8(34-15)3-33-39(29,30)36-38(27,28)32-2-7-10(22)6(21)1-31-7/h4-8,10-12,15,21-23H,1-3H2,(H,27,28)(H,29,30)(H2,16,17,18)(H2,24,25,26)/t6-,7+,8+,10-,11+,12+,15+/m0/s1	[H]O[C@@]1([H])C([H])([H])O[C@]([H])(C([H])([H])O[P@](=O)(O[H])O[P@@](=O)(O[H])OC([H])([H])[C@@]2([H])O[C@@]([H])(n3c([H])nc4c(nc([H])nc34)N([H])[H])[C@]([H])(OP(=O)(O[H])O[H])[C@]2([H])O[H])[C@@]1([H])O[H]	[(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE	XDDBFIXGEVGCEU-AOOZFPJJSA-N	C15H24N5O16P3	623.29644				pdbechem	NA7;	;formula	C15H24N5O16P3
chebi:108768				N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		466.574	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	BMWRPMHXUFNAQO-IXFSTUDKSA-N	InChI=1S/C26H34N4O4/c1-17-13-30(18(2)16-31)26(33)21-5-4-6-22(28-25(32)20-9-11-27-12-10-20)24(21)34-23(17)15-29(3)14-19-7-8-19/h4-6,9-12,17-19,23,31H,7-8,13-16H2,1-3H3,(H,28,32)/t17-,18+,23-/m0/s1	C26H34N4O4		chebi:25529		lincs	LSM-20167;	;formula	C26H34N4O4
chebi:125528				2-bromo-N-[2-(2-naphthalenyl)ethyl]acetamide		C14H14BrNO	InChI=1S/C14H14BrNO/c15-10-14(17)16-8-7-11-5-6-12-3-1-2-4-13(12)9-11/h1-6,9H,7-8,10H2,(H,16,17)	292.171	XHASPPORDLWRPY-UHFFFAOYSA-N	C1=CC=C2C=C(C=CC2=C1)CCNC(=O)CBr				lincs	LSM-37038;	;formula	C14H14BrNO
chebi:67284				17-hydroxyazadiradione		(5alpha,7alpha,13alpha,17beta)-17-(furan-3-yl)-17-hydroxy-4,4,8-trimethyl-3,16-dioxoandrosta-1,14-dien-7-yl acetate	CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@@]3(O)c3ccoc3)[C@]12C	466.56600	QXKHBVSTPRHRQV-CWUDDJIGSA-N	17beta-hydroxyazadiradione	C28H34O6	InChI=1S/C28H34O6/c1-16(29)34-23-14-19-24(2,3)21(30)8-10-25(19,4)18-7-11-26(5)20(27(18,23)6)13-22(31)28(26,32)17-9-12-33-15-17/h8-10,12-13,15,18-19,23,32H,7,11,14H2,1-6H3/t18-,19+,23-,25-,26-,27-,28+/m1/s1		chebi:36130	chebi:47622	chebi:26878		agr	IND43726963;	;pmid	1593280	16112073	16194558	21381696	16154614;	;formula	C28H34O6;	;reaxys	5839095
chebi:57368				arachidonoyl-CoA(4-)		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	cis-Delta(5,8,11,14)-eicosatetraenoyl-CoA(4-)	(5Z,8Z,11Z,14Z)-eicosatetraenoyl-CoA	cis-Delta(5,8,11,14)-eicosatetraenoyl-coenzyme A(4-)	C20:4-CoA(4-)	arachidonyl-coenzyme A(4-)	C41H62N7O17P3S	1049.95400	S-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]-coenzyme A(4-)	InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1	arachidonoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(5Z,8Z,11Z,14Z)-5,8,11,14-eicosatetraenoyl-CoA(4-)	JDEPVTUUCBFJIW-YQVDHACTSA-J		chebi:77330	chebi:84947		formula	C41H62N7O17P3S
chebi:98480				3-(4-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S,3R)-3-methoxy-2-methyl-4-[methyl(oxan-4-ylmethyl)amino]butyl]urea		IUSZJOKEOVUDOA-SPEDKVCISA-N	C23H38FN3O4	C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)CC2CCOCC2)OC	InChI=1S/C23H38FN3O4/c1-17(22(30-4)15-26(3)14-19-9-11-31-12-10-19)13-27(18(2)16-28)23(29)25-21-7-5-20(24)6-8-21/h5-8,17-19,22,28H,9-16H2,1-4H3,(H,25,29)/t17-,18-,22-/m0/s1	439.565				lincs	LSM-9859;	;formula	C23H38FN3O4
chebi:80903				Siaresinol		Siaresinolic acid	KFALHTDSQSJCFC-LLICELPBSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(O)=O	C30H48O4	472.69970	InChI=1S/C30H48O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1				kegg	C17067;	;formula	C30H48O4
chebi:25847				pantothenates		pantothenates		chebi:25848		formula	
chebi:16962		chebi:23397	chebi:14026	chebi:3896		cortisone		17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione	Wintersteiner's compound F	17-hydroxy-11-dehydrocorticosterone	Kortison	11-dehydro-17-hydroxycorticosterone	pregn-4-en-17alpha,21-diol-3,11,20-trione	Reichstein's substance Fa	Kendall's compound E	C21H28O5	InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1	Delta(4)-pregnene-17alpha,21-diol-3,11,20-trione	4-pregnene-17alpha,21-diol-3,11,20-trione	360.44402	17alpha,21-dihydroxy-4-pregnene-3,11,20-trione	17,21-dihydroxypregn-4-ene-3,11,20-trione	Cortisone	Cortison	MFYSYFVPBJMHGN-ZPOLXVRWSA-N	cortisone	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO		chebi:36885	chebi:47787	chebi:47788		wikipedia	Cortisone;	;cas	53-06-5;	;kegg	D07749	C00762;	;hmdb	HMDB02802;	;formula	C21H28O5;	;lipid_maps_instance	LMST02030090;	;beilstein	1356062;	;metacyc	CORTISONE;	;pmid	24391193	2268561	8989250	14874924	11710540;	;reaxys	1356062
chebi:16698		chebi:41585	chebi:14036	chebi:3967	chebi:23418		cyanamide		cyanamide	carbamonitrile	42.04000	amidocyanogen	CYANAMIDE	NH2CN	Carbodiimide	CH2N2	XZMCDFZZKTWFGF-UHFFFAOYSA-N	Cyanamide	cyanoamine	InChI=1S/CH2N2/c2-1-3/h2H2	NC#N	H2N-C#N		chebi:18379		wikipedia	Cyanamide;	;um-bbd_compid	c0597;	;pdbechem	CNN;	;kegg	C01566	D00123;	;gmelin	784;	;formula	CH2N2;	;cas	420-04-2;	;drugbank	DB02679;	;pmid	15991038	17989515	24429000	24709147;	;reaxys	1732569
chebi:105995				5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-4-thiazolidinone		329.443	DLPVSEABAWKYJX-UHFFFAOYSA-N	InChI=1S/C16H15N3OS2/c1-10(2)19-15(20)13(22-16(19)21)8-12-9-17-18-14(12)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,17,18)	C16H15N3OS2	CC(C)N1C(=O)C(=CC2=C(NN=C2)C3=CC=CC=C3)SC1=S				lincs	LSM-17356;	;formula	C16H15N3OS2
chebi:107676				N-[4-[[[(3-bromo-4-methylphenyl)-oxomethyl]hydrazo]-oxomethyl]phenyl]pentanamide		InChI=1S/C20H22BrN3O3/c1-3-4-5-18(25)22-16-10-8-14(9-11-16)19(26)23-24-20(27)15-7-6-13(2)17(21)12-15/h6-12H,3-5H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)	CCCCC(=O)NC1=CC=C(C=C1)C(=O)NNC(=O)C2=CC(=C(C=C2)C)Br	432.311	FHYSENNAGROFEP-UHFFFAOYSA-N	C20H22BrN3O3		chebi:48470		lincs	LSM-19055;	;formula	C20H22BrN3O3
chebi:91637				LSM-1464		471.552	C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C=CC(=C8)N=C(N)N	C27H29N5O3	VLNHDKDBGWXJEE-UHFFFAOYSA-N	InChI=1S/C27H29N5O3/c28-25(29)30-15-4-5-18-16(10-15)17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,24(35-23)22(17)31-18)7-8-32(20)12-13-1-2-13/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)				lincs	LSM-1464;	;formula	C27H29N5O3
chebi:62064				butane-2,3-diol		Dimethylene glycol	Sym-dimethylethylene glycol	2,3-Butylene glycol	90.12100	CC(O)C(C)O	butane-2,3-diol	OWBTYPJTUOEWEK-UHFFFAOYSA-N	2,3-Dihydroxybutane	Pseudobutylene glycol	Dimethylethylene glycol	C4H10O2	2,3-Butanediol	InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3		chebi:35681		cas	513-85-9;	;wikipedia	2\,3-Butanediol;	;formula	C4H10O2
chebi:72348				phosphatidylcholine O-40:2		PC(O-40:2)	phosphatidylcholine(O-40:2)	PC O-40:2	C[N+](C)([CH2-])CCO[P+]([O-])(=O)OC[C@@H](CO[*])O[*]	828.2362	C48H94NO7P		chebi:68489		formula	C48H94NO7P
chebi:666				1-Peroxyferolide		IHYLMNWQQGXGJT-TYVJZBCKSA-N	338.353	1-Peroxyferolide	C17H22O7	CC(=O)O[C@@H]1CC(=C)[C@@H](CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)OO	InChI=1S/C17H22O7/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-14(13)15-17(4,23-15)6-5-11(8)24-20/h11-15,20H,1-2,5-7H2,3-4H3/t11-,12-,13-,14+,15-,17-/m1/s1		chebi:37581		cas	61228-73-7;	;kegg	C09526;	;knapsack	C00003347;	;formula	C17H22O7
chebi:48100				pyridinesulfonamide		pyridinesulfonamides		chebi:35358		formula	
chebi:118296				N-cyclohexyl-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		395.494	DQIDKWUHVOLFRC-SQNIBIBYSA-N	C20H33N3O5	InChI=1S/C20H33N3O5/c24-14-18-17(22-20(26)13-23-8-10-27-11-9-23)7-6-16(28-18)12-19(25)21-15-4-2-1-3-5-15/h6-7,15-18,24H,1-5,8-14H2,(H,21,25)(H,22,26)/t16-,17+,18+/m1/s1	C1CCC(CC1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3		chebi:22475		lincs	LSM-29745;	;formula	C20H33N3O5
chebi:79560				GYKI 52466		C17H15N3O2	InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3	LFBZZHVSGAHQPP-UHFFFAOYSA-N	293.31990	4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine	CC1=NN=C(c2ccc(N)cc2)c2cc3OCOc3cc2C1				cas	102771-26-6;	;lincs	LSM-2530;	;kegg	C15040;	;formula	C17H15N3O2
chebi:15673		chebi:10599	chebi:45680	chebi:25206		meso-tartaric acid		(2R,3S)-2,3-dihydroxybutanedioic acid	meso-Tartaric acid	meso-tartaric acid	(2R,3S)-tartaric acid	(R*,S*)-2,3-dihydroxybutanedioic acid	S,R MESO-TARTARIC ACID	FEWJPZIEWOKRBE-XIXRPRMCSA-N	erythraric acid	C4H6O6	(2R,3S)-rel-2,3-dihydroxybutanedioic acid	unresolvable tartaric acid	Mesoweinsaeure	m-tartaric acid	O[C@@H]([C@@H](O)C(O)=O)C(O)=O	(2R,3S)-2,3-dihydroxysuccinic acid	150.08684	internally compensated tartaric acid	InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2+	mesotartaric acid		chebi:15674		cas	147-73-9;	;pdbechem	SRT;	;kegg	C00552;	;formula	C4H6O6;	;gmelin	3214;	;beilstein	1725146	4666811
chebi:31777				Livostin (TN)		Livostin (TN)	Levocabastine hydrochloride	C26H29FN2O2.HCl				cas	79547-78-7;	;kegg	D01717;	;formula	C26H29FN2O2.HCl
chebi:108968				1-(6-methyl-2-pyridinyl)-3-(2-phenylethyl)thiourea		InChI=1S/C15H17N3S/c1-12-6-5-9-14(17-12)18-15(19)16-11-10-13-7-3-2-4-8-13/h2-9H,10-11H2,1H3,(H2,16,17,18,19)	BNAIDYBVJVKVHN-UHFFFAOYSA-N	271.382	C15H17N3S	CC1=NC(=CC=C1)NC(=S)NCCC2=CC=CC=C2				lincs	LSM-20366;	;formula	C15H17N3S
chebi:51975				DY-682		C37H46N2Na2O12S3	disodium 2-(3-{4-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-2-yl}prop-2-en-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	[Na+].[Na+].[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O	InChI=1S/C37H48N2O12S3.2Na/c1-6-38(19-9-21-52(42,43)44)26-14-16-29-30(36(2,3)4)24-27(51-33(29)23-26)11-7-12-34-37(5,18-8-13-35(40)41)31-25-28(54(48,49)50)15-17-32(31)39(34)20-10-22-53(45,46)47;;/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2	BHIZAGSEYSMDSQ-UHFFFAOYSA-L	852.94200		chebi:63296		formula	C37H46N2Na2O12S3
chebi:94309				4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline		245.305	GAJKVTDZIAHPIA-UHFFFAOYSA-N	CCC1=NN=C2N1N=C(S2)C3=CC=C(C=C3)N	InChI=1S/C11H11N5S/c1-2-9-13-14-11-16(9)15-10(17-11)7-3-5-8(12)6-4-7/h3-6H,2,12H2,1H3	C11H11N5S				lincs	LSM-4945;	;formula	C11H11N5S
chebi:113230				N-[[5-chloro-1-(4-fluorophenyl)-3-methyl-4-pyrazolyl]methylideneamino]-2-thiophenecarboxamide		InChI=1S/C16H12ClFN4OS/c1-10-13(9-19-20-16(23)14-3-2-8-24-14)15(17)22(21-10)12-6-4-11(18)5-7-12/h2-9H,1H3,(H,20,23)	362.811	GUSHJJVGBUVCGT-UHFFFAOYSA-N	CC1=NN(C(=C1C=NNC(=O)C2=CC=CS2)Cl)C3=CC=C(C=C3)F	C16H12ClFN4OS				lincs	LSM-24641;	;formula	C16H12ClFN4OS
chebi:89117				PI(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))		PIno(20:3n6/18:2n6)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	1-Homo-g-linolenoyl-2-linoleoyl-sn-glycero-3-phosphoinositol	PIno(20:3/18:2)	1-(8Z,11Z,14Z-Eicosatrienoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(20:3w6/18:2w6)	QZQRJBQFCRWEDG-CCTXZGAHSA-N	InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,39,42-47,50-54H,3-10,15-16,20,24-38H2,1-2H3,(H,55,56)/b13-11-,14-12-,19-17-,21-18-,23-22-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	Phosphatidylinositol(20:3n6/18:2n6)	[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(38:5)	PI(20:3n6/18:2n6)	PIno(20:3w6/18:2w6)	PIno(38:5)	PI(20:3/18:2)	885.114	PI(20:3w6/18:2w6)	C47H81O13P	1-Homo-gamma-linolenoyl-2-linoleoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(20:3/18:2)	Phosphatidylinositol(38:5)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09890;	;metacyc	Phosphatidylinositols;	;formula	C47H81O13P;	;pmid	20671299
chebi:18271		chebi:14670	chebi:827	chebi:19216		2',3'-cyclic nucleotide		2',3'-cyclic nucleotides	2',3'-Cyclic nucleotide	Nucleoside 2',3'-cyclic phosphate	C5H8O6PR				kegg	C01240;	;formula	C5H8O6PR
chebi:106920				N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C31H45N3O5	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C	539.707	ZJHDPNYYPDHDNF-SEAFADMZSA-N	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-33(4)5/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23+,24+,29-/m0/s1		chebi:24995		lincs	LSM-18274;	;formula	C31H45N3O5
chebi:123660				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		C31H43N3O5	537.691	QQQKJHRAECATSB-SYZUXVNWSA-N	InChI=1S/C31H43N3O5/c1-21-17-34(22(2)20-35)31(37)27-16-25(32-30(36)24-8-6-5-7-9-24)12-15-28(27)39-29(21)19-33(3)18-23-10-13-26(38-4)14-11-23/h10-16,21-22,24,29,35H,5-9,17-20H2,1-4H3,(H,32,36)/t21-,22-,29-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO				lincs	LSM-35102;	;formula	C31H43N3O5
chebi:32200				tetracenomycin B3		3,10,12-trihydroxy-8-methoxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid	NSKLWYCTXNPUBB-UHFFFAOYSA-N	394.33106	Tetracenomycin B3	COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C(O)=O)c(O)cc4cc3C(=O)c2c1	Tetracenomycin B(3)	C21H14O8	InChI=1S/C21H14O8/c1-7-14-8(4-12(22)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(29-2)6-13(16)23/h3-6,22-23,25H,1-2H3,(H,27,28)		chebi:51286		cas	117241-62-0;	;beilstein	6827928;	;kegg	C12369;	;knapsack	C00017936;	;formula	C21H14O8
chebi:106309				1-[[(2S,3S)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		444.568	InChI=1S/C24H36N4O4/c1-5-10-25-24(31)27(4)14-21-16(2)13-28(17(3)15-29)23(30)20-11-19(12-26-22(20)32-21)18-8-6-7-9-18/h8,11-12,16-17,21,29H,5-7,9-10,13-15H2,1-4H3,(H,25,31)/t16-,17-,21+/m0/s1	FYPIPCFJMPJNQJ-XGHQBKJUSA-N	C24H36N4O4	CCCNC(=O)N(C)C[C@@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CCCC3)[C@@H](C)CO)C		chebi:35618		lincs	LSM-17669;	;formula	C24H36N4O4
chebi:101750				N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-cyclopropylacetamide		394.893	InChI=1S/C20H27ClN2O4/c21-15-5-3-14(4-6-15)11-22-19(25)10-16-7-8-17(18(12-24)27-16)23-20(26)9-13-1-2-13/h3-6,13,16-18,24H,1-2,7-12H2,(H,22,25)(H,23,26)/t16-,17+,18-/m0/s1	QFAVGRCFIOJHOR-KSZLIROESA-N	C1C[C@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC=C(C=C2)Cl)CO)NC(=O)CC3CC3	C20H27ClN2O4				lincs	LSM-13112;	;formula	C20H27ClN2O4
chebi:127345				[(3aR,4R,9bR)-1-(3-methoxyphenyl)sulfonyl-5-methyl-8-[2-(3-pyridinyl)ethynyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		XFZXYNJZDQRLIG-DURWQBQJSA-N	InChI=1S/C27H27N3O4S/c1-29-25-11-10-19(8-9-20-5-4-13-28-17-20)15-24(25)27-23(26(29)18-31)12-14-30(27)35(32,33)22-7-3-6-21(16-22)34-2/h3-7,10-11,13,15-17,23,26-27,31H,12,14,18H2,1-2H3/t23-,26+,27-/m1/s1	CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C#CC4=CN=CC=C4)S(=O)(=O)C5=CC=CC(=C5)OC)CO	489.588	C27H27N3O4S				lincs	LSM-38903;	;formula	C27H27N3O4S
chebi:78574				pyrimidinecarboxylic acid		pyrimidinecarboxylic acids		chebi:33575		formula	
chebi:131976				1-[(9Z)-heptadecenoyl]-2-oleoyl-3-linoleoyl-sn-glycerol		O([C@H](COC(CCCCCCC/C=C\\CCCCCCC)=O)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)C(=O)CCCCCCC/C=C\\CCCCCCCC	C56H100O6	InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,24-29,53H,4-15,17-18,20-23,30-52H2,1-3H3/b19-16-,27-24-,28-25-,29-26-/t53-/m1/s1	TG(17:1(9Z)/18:1(9Z)/18:2(9Z,12Z))	869.392	1-(9Z-heptadecenoyl)-2-(9Z-octadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol	TG(17:1/18:1/18:2)	3-{[(9Z)-heptadec-9-enoyl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (9Z,12Z)-octadeca-9,12-dienoate	VESVDAJIPQIOEH-NAAHWEMHSA-N		chebi:64615	chebi:85737		formula	C56H100O6;	;lipid_maps_instance	LMGL03010190
chebi:59136				1-isocyanatomethyl-1,3,3-trimethylcyclohexane		TZBAIMGBDFXZMO-UHFFFAOYSA-N	C11H19NO	CC1(C)CCCC(C)(CN=C=O)C1	InChI=1S/C11H19NO/c1-10(2)5-4-6-11(3,7-10)8-12-9-13/h4-8H2,1-3H3	1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane	181.27470				pmid	3810654;	;formula	C11H19NO
chebi:128177				N-[(3R,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl	706.722	C35H45Cl2N3O6S	RXIJSVCALBVVES-BEAGFIRGSA-N	InChI=1S/C35H45Cl2N3O6S/c1-24-20-40(25(2)23-41)35(42)30-19-28(38-47(43,44)29-11-6-5-7-12-29)14-16-33(30)46-26(3)10-8-9-17-45-34(24)22-39(4)21-27-13-15-31(36)32(37)18-27/h5-7,11-16,18-19,24-26,34,38,41H,8-10,17,20-23H2,1-4H3/t24-,25-,26+,34+/m0/s1		chebi:24995		lincs	LSM-39732;	;formula	C35H45Cl2N3O6S
chebi:16468		chebi:11607	chebi:19671	chebi:14561		maleylacetate		maleylacetate	(2Z)-4-oxohex-2-enedioate	SOXXPQLIZIPMIZ-UPHRSURJSA-L	156.09296	InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1-	C6H4O5	[O-]C(=O)CC(=O)\\C=C/C([O-])=O		chebi:12040		kegg	C02222;	;formula	C6H4O5
chebi:8522				Prostalidin A		Prostalidin A	394.332	SPDGJRPFXFRCMO-UHFFFAOYSA-N	COc1c2OCOc2cc2c(c3COC(=O)c3cc12)-c1cc2OCOc2cc1O	InChI=1S/C21H14O8/c1-24-19-10-2-11-13(6-25-21(11)23)18(9(10)3-17-20(19)29-8-28-17)12-4-15-16(5-14(12)22)27-7-26-15/h2-5,22H,6-8H2,1H3	C21H14O8				cas	73461-17-3;	;kegg	C10877;	;knapsack	C00000727;	;formula	C21H14O8
chebi:121979				1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-furanylmethyl)-3-(2-methoxyphenyl)thiourea		InChI=1S/C25H25N3O3S/c1-16-10-11-18-13-19(24(29)27-23(18)17(16)2)14-28(15-20-7-6-12-31-20)25(32)26-21-8-4-5-9-22(21)30-3/h4-13H,14-15H2,1-3H3,(H,26,32)(H,27,29)	HQGSLGNBGZYIFD-UHFFFAOYSA-N	C25H25N3O3S	447.551	CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=CO3)C(=S)NC4=CC=CC=C4OC)C				lincs	LSM-33422;	;formula	C25H25N3O3S
chebi:31514				Domiphen bromide		Domiphen bromide	C22H40NO.Br				cas	538-71-6;	;kegg	D01588;	;formula	C22H40NO.Br
chebi:128836				3-[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		471.614	CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=CC(=C3)C#N)[C@H](C)CO)C	InChI=1S/C25H33N3O4S/c1-5-11-27(4)16-24-18(2)15-28(19(3)17-29)33(30,31)25-10-9-22(13-23(25)32-24)21-8-6-7-20(12-21)14-26/h6-10,12-13,18-19,24,29H,5,11,15-17H2,1-4H3/t18-,19+,24-/m0/s1	C25H33N3O4S	MVMICABGPKVLSI-GLDPYIMESA-N		chebi:18379		lincs	LSM-40388;	;formula	C25H33N3O4S
chebi:93268				N2,N2,N9,N9-tetramethyl-11-oxo-5,6-dihydrodibenzo[3,1-b:3',1'-f][7]annulene-2,9-disulfonamide		QRGBTGFJMBDLSC-UHFFFAOYSA-N	CN(C)S(=O)(=O)C1=CC2=C(CCC3=C(C2=O)C=C(C=C3)S(=O)(=O)N(C)C)C=C1	422.521	C19H22N2O5S2	InChI=1S/C19H22N2O5S2/c1-20(2)27(23,24)15-9-7-13-5-6-14-8-10-16(28(25,26)21(3)4)12-18(14)19(22)17(13)11-15/h7-12H,5-6H2,1-4H3				lincs	LSM-3615;	;formula	C19H22N2O5S2
chebi:121320				2-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-thiazolidinone		345.415	COC1=CC=C(C=C1)N2C(SCC2=O)C3=C(C(=CC=C3)OC)OC	C18H19NO4S	AAKUGLDBNILBQK-UHFFFAOYSA-N	InChI=1S/C18H19NO4S/c1-21-13-9-7-12(8-10-13)19-16(20)11-24-18(19)14-5-4-6-15(22-2)17(14)23-3/h4-10,18H,11H2,1-3H3		chebi:51681		lincs	LSM-32763;	;formula	C18H19NO4S
chebi:103118				LSM-14463		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H]4CCCN4C)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C32H42N4O4/c1-21-17-36(22(2)19-37)32(39)30-29(25-13-8-9-14-26(25)35(30)5)24-12-7-6-11-23(24)20-40-28(21)18-34(4)31(38)27-15-10-16-33(27)3/h6-9,11-14,21-22,27-28,37H,10,15-20H2,1-5H3/t21-,22+,27-,28+/m0/s1	QNPXTRYBNJAKIP-ICLSSZMYSA-N	C32H42N4O4	546.701				lincs	LSM-14463;	;formula	C32H42N4O4
chebi:92282				(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methyl-3-pyrrolidinol		InChI=1S/C22H29NO3/c1-23-16-20(24)15-19(23)12-13-26-22-9-4-3-7-18(22)11-10-17-6-5-8-21(14-17)25-2/h3-9,14,19-20,24H,10-13,15-16H2,1-2H3/t19-,20-/m1/s1	C22H29NO3	CN1C[C@@H](C[C@H]1CCOC2=CC=CC=C2CCC3=CC(=CC=C3)OC)O	AFZLABYDOCWQBQ-WOJBJXKFSA-N	355.471				lincs	LSM-2339;	;formula	C22H29NO3
chebi:93354				LSM-3727		407.419	InChI=1S/C21H14FN3O3S/c22-15-9-7-14(8-10-15)20(26)27-11-3-4-12-29-21-25-24-19(28-21)17-13-23-18-6-2-1-5-16(17)18/h1-2,5-10,13,24H,11-12H2	C1=CC=C2C(=C1)C(=C3NN=C(O3)SCC#CCOC(=O)C4=CC=C(C=C4)F)C=N2	VHQRUMBDMGCDMP-UHFFFAOYSA-N	C21H14FN3O3S		chebi:36054		lincs	LSM-3727;	;formula	C21H14FN3O3S
chebi:133679				2-isopropyl-4-methylthiazole		peach thiazole	N1=C(SC=C1C)C(C)C	2-isopropyl-4-methyl-1,3-thiazole	OFLXNHNYPQPQKW-UHFFFAOYSA-N	InChI=1S/C7H11NS/c1-5(2)7-8-6(3)4-9-7/h4-5H,1-3H3	isopropyl methyl thiazole	141.235	4-methyl-2-(1-methylethyl)thiazole	C7H11NS	FEMA 3555	tropical thiazole				cas	15679-13-7;	;ymdb	YMDB01496;	;hmdb	HMDB37156;	;reaxys	1209894;	;formula	C7H11NS
chebi:120831				4-[[3-(4-methylphenyl)-1-phenyl-4-pyrazolyl]methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione		InChI=1S/C24H19N7S/c1-17-7-9-18(10-8-17)22-20(16-30(29-22)21-5-3-2-4-6-21)15-26-31-23(27-28-24(31)32)19-11-13-25-14-12-19/h2-16H,1H3,(H,28,32)	LLCAFOHVAONHIC-UHFFFAOYSA-N	437.522	CC1=CC=C(C=C1)C2=NN(C=C2C=NN3C(=NNC3=S)C4=CC=NC=C4)C5=CC=CC=C5	C24H19N7S				lincs	LSM-32274;	;formula	C24H19N7S
chebi:124028				1-[[(2S,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		536.587	C27H35F3N4O4	HTAOZDWNFXTPJO-NXMSCROESA-N	InChI=1S/C27H35F3N4O4/c1-17-14-34(18(2)16-35)25(36)13-19-12-22(32(3)4)10-11-23(19)38-24(17)15-33(5)26(37)31-21-8-6-20(7-9-21)27(28,29)30/h6-12,17-18,24,35H,13-16H2,1-5H3,(H,31,37)/t17-,18+,24-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO				lincs	LSM-35470;	;formula	C27H35F3N4O4
chebi:95283				4-[(7-oxo-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)methylamino]-N-(2-pyridinyl)benzenesulfonamide		GCYXEGSPUDSZJY-UHFFFAOYSA-N	InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-12,23H,(H,22,26)(H,25,27)	C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC=C3C4=C(C=CC5=C4SC=N5)NC3=O	C21H15N5O3S2	449.508		chebi:35358		lincs	LSM-6618;	;formula	C21H15N5O3S2
chebi:34442				4-sec-Butylphenol		ZUTYZAFDFLLILI-UHFFFAOYSA-N	C10H14O	4-sec-Butylphenol	1-Hydroxy-4-sec-butylbenzene	150.218	CCC(C)c1ccc(O)cc1	4-(1-Methylpropyl)phenol	InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3				cas	99-71-8;	;kegg	C14139;	;formula	C10H14O
chebi:105829				4-[4-[(1-tert-butyl-5-tetrazolyl)-pyridin-4-ylmethyl]-1-piperazinyl]phenol		CC(C)(C)N1C(=NN=N1)C(C2=CC=NC=C2)N3CCN(CC3)C4=CC=C(C=C4)O	393.486	WECIZJXZKLDXGM-UHFFFAOYSA-N	C21H27N7O	InChI=1S/C21H27N7O/c1-21(2,3)28-20(23-24-25-28)19(16-8-10-22-11-9-16)27-14-12-26(13-15-27)17-4-6-18(29)7-5-17/h4-11,19,29H,12-15H2,1-3H3				lincs	LSM-17190;	;formula	C21H27N7O
chebi:118633				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[3-(4-morpholinyl)propylamino]-2-oxoethyl]-3-oxanyl]cyclopropanecarboxamide		383.483	InChI=1S/C19H33N3O5/c23-13-17-16(21-19(25)14-2-3-14)5-4-15(27-17)12-18(24)20-6-1-7-22-8-10-26-11-9-22/h14-17,23H,1-13H2,(H,20,24)(H,21,25)/t15-,16-,17+/m1/s1	WWDDUWFGCORCPA-ZACQAIPSSA-N	C1C[C@H]([C@@H](O[C@H]1CC(=O)NCCCN2CCOCC2)CO)NC(=O)C3CC3	C19H33N3O5				lincs	LSM-30082;	;formula	C19H33N3O5
chebi:3828				(R)-columbianetin		(8R)-8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one	246.25860	InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m1/s1	C14H14O4	(-)-columbianetin	(8R)-8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one	YRAQEMCYCSSHJG-LLVKDONJSA-N	[H][C@@]1(Cc2c(O1)ccc1ccc(=O)oc21)C(C)(C)O		chebi:59948		beilstein	5031046;	;kegg	C09210;	;formula	C14H14O4;	;cas	52842-47-4;	;reaxys	5031046;	;knapsack	C00002459
chebi:117450				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C25H29N3O5	451.516	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=NC=C5	InChI=1S/C25H29N3O5/c29-14-22-25-20(11-18(32-22)12-23(30)27-13-16-5-7-26-8-6-16)19-10-17(3-4-21(19)33-25)28-24(31)9-15-1-2-15/h3-8,10,15,18,20,22,25,29H,1-2,9,11-14H2,(H,27,30)(H,28,31)/t18-,20-,22+,25+/m0/s1	MZEYKMYWBLWBBR-FZIATNMDSA-N				lincs	LSM-28899;	;formula	C25H29N3O5
chebi:126926				4-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(2-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		C26H25N3O4S	COC1=CC=CC=C1S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CC=C(C=C5)C#N)N[C@H]3CO	475.561	InChI=1S/C26H25N3O4S/c1-33-24-4-2-3-5-25(24)34(31,32)29-13-12-20-23(16-30)28-22-11-10-19(14-21(22)26(20)29)18-8-6-17(15-27)7-9-18/h2-11,14,20,23,26,28,30H,12-13,16H2,1H3/t20-,23+,26-/m1/s1	CNSZSOIIGAOJAV-UVWWXKGLSA-N				lincs	LSM-38489;	;formula	C26H25N3O4S
chebi:108181				[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(1-pyrrolidinyl)methanone		InChI=1S/C20H19N3O2/c1-14-8-10-15(11-9-14)18-21-19(25-22-18)16-6-2-3-7-17(16)20(24)23-12-4-5-13-23/h2-3,6-11H,4-5,12-13H2,1H3	QFBFEMRXCXNYLC-UHFFFAOYSA-N	CC1=CC=C(C=C1)C2=NOC(=N2)C3=CC=CC=C3C(=O)N4CCCC4	333.385	C20H19N3O2				lincs	LSM-19558;	;formula	C20H19N3O2
chebi:5020				ferricyanide		InChI=1S/6CN.Fe/c6*1-2;/q;;;;;;-3	Ferricyanide	hexacyanidoferrate(3-)	ferric hexacyanide	Hexazyanoferrat(III)	hexacyanidoferrate(III)	CRWNKXHVYMVLCY-UHFFFAOYSA-N	N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N	C6FeN6	hexacyanoferrate(3-)	[Fe(CN)6](3-)	211.94964	Hexacyanoferrate(III)	Hexacyanoferrate III				pdbechem	FC6;	;kegg	C00324;	;formula	C6FeN6;	;gmelin	3975;	;cas	13408-62-3;	;molbase	79
chebi:79808				11alpha,17beta-Dihydroxyandrost-4-en-3-one		11alpha-Hydroxytestosterone	C19H28O3	C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O	304.42380	InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15+,16-,17+,18-,19-/m0/s1	YQDZGFAYWGWSJK-RUOITVIXSA-N				kegg	C15306;	;formula	C19H28O3
chebi:91725				[(3S,7R,8R,9S)-2-[(1R,3R,4R,5S,6S)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-7-[3-[2-[(2R)-4-[[(2R,3R,4R)-4-(dimethylamino)-2,3-dihydroxy-5-methoxy-1-oxopentyl]amino]butan-2-yl]-4-oxazolyl]prop-2-enyl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate		1009.172	C[C@@H]1[C@H](CC2(C([C@@H](C(O2)[C@@H](C[C@H]([C@@H](C)[C@H]([C@@H](C)C=C(C)C(=CC=CC(=CC#N)C)C)O)O)OC)OP(=O)(O)O)(C)C)O[C@@H]1CC=CC3=COC(=N3)[C@H](C)CCNC(=O)[C@@H]([C@@H]([C@@H](COC)N(C)C)O)O)O	C50H81N4O15P	FKAWLXNLHHIHLA-GGDZSIDCSA-N	InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45?,46-,50?/m1/s1				lincs	LSM-1584;	;formula	C50H81N4O15P
chebi:53541				diamino-poly(ethylene glycol)		di-amino-PEG	alpha-amino-omega-(2-aminoethyl)poly(oxyethylene)	di-amino-poly(ethylene glycol)		chebi:46793		beilstein	10776905
chebi:93311				1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2,4,6-trifluorophenyl)sulfonylpiperazine		InChI=1S/C18H17F3N2O6S2/c19-12-9-14(20)18(15(21)10-12)31(26,27)23-5-3-22(4-6-23)30(24,25)13-1-2-16-17(11-13)29-8-7-28-16/h1-2,9-11H,3-8H2	CPCQVWWYBOKMRU-UHFFFAOYSA-N	478.465	C1CN(CCN1S(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=C(C=C(C=C4F)F)F	C18H17F3N2O6S2		chebi:35358		lincs	LSM-3668;	;formula	C18H17F3N2O6S2
chebi:87306				(7R)-6-deoxy-D-manno-oct-7-ulosuronic acid		236.17610	InChI=1S/C8H12O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h2-6,10-12,15H,1H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1	(7R)-6-deoxy-D-manno-oct-7-ulopyranosuronic acid	C8H12O8	O[C@H](C=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O	RSSDMTJWCNYGHQ-HXUQBWEZSA-N		chebi:24963	chebi:17478		formula	C8H12O8
chebi:127547				19-(4-hydroxyphenyl)nonadecanoic acid		390.600	C25H42O3	InChI=1S/C25H42O3/c26-24-21-19-23(20-22-24)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-25(27)28/h19-22,26H,1-18H2,(H,27,28)	IJOZORVJRYYXLX-UHFFFAOYSA-N	C1(=CC=C(C=C1)O)CCCCCCCCCCCCCCCCCCC(=O)O	19-(4-hydroxyphenyl)nonadecanoic acid		chebi:25384		metacyc	CPD-18657;	;formula	C25H42O3;	;reaxys	19953721
chebi:99634				LSM-11013		InChI=1S/C29H30N4O4/c1-2-25(35)33-24-15-32-23(8-7-21(29(32)37)17-9-11-30-12-10-17)27(33)26(22(24)16-34)28(36)31-20-13-18-5-3-4-6-19(18)14-20/h3-12,20,22,24,26-27,34H,2,13-16H2,1H3,(H,31,36)/t22-,24-,26+,27+/m0/s1	498.574	CCC(=O)N1[C@H]2CN3C(=CC=C(C3=O)C4=CC=NC=C4)[C@@H]1[C@@H]([C@H]2CO)C(=O)NC5CC6=CC=CC=C6C5	SUYOEXJQLWDMBI-SVPNHEPISA-N	C29H30N4O4				lincs	LSM-11013;	;formula	C29H30N4O4
chebi:4779		chebi:119712		emedastine		KBUZBQVCBVDWKX-UHFFFAOYSA-N	InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3	CCOCCn1c(nc2ccccc12)N1CCCN(C)CC1	1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole	Emedastine	emedastina	emedastinum	1-[2-(ethoxy)ethyl]-2-(4-methyl-1-homopiperazinyl)benzimidazole	1-(2-Ethoxy-ethyl)-2-(4-methyl-[1,4]diazepan-1-yl)-1H-benzoimidazole	302.41450	C17H26N4O	emedastine	1-(2-ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)benzimidazole	EMEDASTINE				wikipedia	Emedastine;	;cas	87233-61-2;	;lincs	LSM-5331;	;kegg	C07785	D07890;	;formula	C17H26N4O	302.41450;	;drugbank	DB01084;	;beilstein	6068161;	;patent	US4430343
chebi:77944				anthocyanidin 5-O-beta-D-glucoside 3-O-beta-D-sambubioside betaine		C32H36O19R2	OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc23)-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O	an anthocyanidin 5-O-beta-D-glucoside 3-O-beta-D-sambubioside				formula	C32H36O19R2
chebi:127785				(1R)-1-(hydroxymethyl)-7-methoxy-N-(4-methoxyphenyl)-2-[2-(4-morpholinyl)-1-oxoethyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		577.672	COC1=CC=C(C=C1)NC(=O)N2CCC3(CC2)CN([C@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)C(=O)CN6CCOCC6	HFGJOCYUVOTFPL-SANMLTNESA-N	InChI=1S/C31H39N5O6/c1-40-22-5-3-21(4-6-22)32-30(39)35-11-9-31(10-12-35)20-36(27(38)18-34-13-15-42-16-14-34)26(19-37)29-28(31)24-8-7-23(41-2)17-25(24)33-29/h3-8,17,26,33,37H,9-16,18-20H2,1-2H3,(H,32,39)/t26-/m0/s1	C31H39N5O6				lincs	LSM-39341;	;formula	C31H39N5O6
chebi:111977				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C27H36N4O5/c1-6-7-25(32)29-21-8-9-23-22(14-21)27(34)30(4)16-24(35-5)18(2)15-31(19(3)17-36-23)26(33)20-10-12-28-13-11-20/h8-14,18-19,24H,6-7,15-17H2,1-5H3,(H,29,32)/t18-,19+,24-/m1/s1	PWNDPCFAFIGLCA-YDIMBITNSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=NC=C3)C	496.600	C27H36N4O5		chebi:24995		lincs	LSM-23390;	;formula	C27H36N4O5
chebi:113206				N-[4-[(3-acetylphenyl)sulfamoyl]phenyl]-1-piperidinecarboxamide		401.481	CC(=O)C1=CC(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)N3CCCCC3	MTWQYDPPWLQHAI-UHFFFAOYSA-N	C20H23N3O4S	InChI=1S/C20H23N3O4S/c1-15(24)16-6-5-7-18(14-16)22-28(26,27)19-10-8-17(9-11-19)21-20(25)23-12-3-2-4-13-23/h5-11,14,22H,2-4,12-13H2,1H3,(H,21,25)		chebi:76224		lincs	LSM-24617;	;formula	C20H23N3O4S
chebi:124199				N-[(2R,3R)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		577.672	RPGMWKJTPRPOSY-JVAFGIKQSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@@H](C)CO	InChI=1S/C31H39N5O6/c1-19-16-36(20(2)18-37)29(39)15-24-14-25(32-28(38)13-23-9-7-6-8-10-23)11-12-26(24)41-27(19)17-35(5)31(40)33-30-21(3)34-42-22(30)4/h6-12,14,19-20,27,37H,13,15-18H2,1-5H3,(H,32,38)(H,33,40)/t19-,20+,27+/m1/s1	C31H39N5O6		chebi:22160		lincs	LSM-35641;	;formula	C31H39N5O6
chebi:129268				(3S)-N6-(2,3-dihydro-1H-inden-2-yl)-3-(2-hydroxyethyl)-N2-propan-2-yl-4-[3-(3-pyridinyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide		CC(C)NC(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CN=CC=C4)C(=O)NC5CC6=CC=CC=C6C5	ICCQWUGLOPHNCE-PMERELPUSA-N	C34H35N5O3	561.675	InChI=1S/C34H35N5O3/c1-21(2)36-34(42)39-20-27-18-29(33(41)37-28-16-23-7-3-4-8-24(23)17-28)38-32(31(27)30(39)12-14-40)25-10-5-9-22(15-25)26-11-6-13-35-19-26/h3-11,13,15,18-19,21,28,30,40H,12,14,16-17,20H2,1-2H3,(H,36,42)(H,37,41)/t30-/m0/s1				lincs	LSM-40819;	;formula	C34H35N5O3
chebi:109314				1-[(4-fluorophenyl)-oxomethyl]-5-(phenylmethylene)-2-sulfanylidene-4-imidazolidinone		InChI=1S/C17H11FN2O2S/c18-13-8-6-12(7-9-13)16(22)20-14(15(21)19-17(20)23)10-11-4-2-1-3-5-11/h1-10H,(H,19,21,23)	C1=CC=C(C=C1)C=C2C(=O)NC(=S)N2C(=O)C3=CC=C(C=C3)F	PSIHFKPXRKBLPT-UHFFFAOYSA-N	326.347	C17H11FN2O2S				lincs	LSM-20712;	;formula	C17H11FN2O2S
chebi:62212				5-hydroxypyrrole-2-carboxylic acid		5-hydroxy-1H-pyrrole-2-carboxylic acid	QAJSFWNJRLTBCG-UHFFFAOYSA-N	InChI=1S/C5H5NO3/c7-4-2-1-3(6-4)5(8)9/h1-2,6-7H,(H,8,9)	C5H5NO3	127.09810	OC(=O)c1ccc(O)[nH]1		chebi:26454		formula	C5H5NO3
chebi:12936				D-galactose		D-galacto-hexose	180.15588	D-galactose	C6H12O6	D-Gal		chebi:28260	chebi:17608		formula	C6H12O6
chebi:31416				Clobutinol hydrochloride		Clobutinol hydrochloride	C14H22ClNO.HCl				cas	1215-83-4;	;kegg	D01608;	;formula	C14H22ClNO.HCl
chebi:77385				alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-Kdo		UPAGKTSRSAMFBR-GTFBNYCFSA-N	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-D-manno-oct-2-ulopyranosonic acid	alpha-D-GlcNAc-(1->2)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-Kdo	InChI=1S/C30H51NO25/c1-7(36)31-13-15(42)14(41)12(6-35)50-26(13)55-25-17(44)16(43)20(9(38)3-32)52-28(25)54-24-18(45)21(10(39)4-33)51-27(19(24)46)53-22-8(37)2-30(49,29(47)48)56-23(22)11(40)5-34/h8-28,32-35,37-46,49H,2-6H2,1H3,(H,31,36)(H,47,48)/t8-,9+,10+,11-,12-,13-,14-,15-,16+,17+,18-,19+,20-,21-,22-,23-,24+,25+,26-,27-,28-,30?/m1/s1	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->5)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-L-erythro-hex-2-ulopyranosonic acid	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)CC(O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O)[C@@H](O)CO	N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl-(1->3)-L-glycero-alpha-D-manno-heptosyl-(1->5)-3-deoxy-D-manno-oct-2-ulosonic acid	C30H51NO25	825.71760				pmid	24013955;	;formula	C30H51NO25
chebi:116079				4-[[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]methylidene]-2-(2-furanylmethyl)-7-methoxyisoquinoline-1,3-dione		484.504	NVWFNGRWBYLOQL-UHFFFAOYSA-N	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=C3C4=C(C=C(C=C4)OC)C(=O)N(C3=O)CC5=CC=CO5	C27H24N4O5	InChI=1S/C27H24N4O5/c1-17-24(27(34)31(29(17)2)18-8-5-4-6-9-18)28-15-23-21-12-11-19(35-3)14-22(21)25(32)30(26(23)33)16-20-10-7-13-36-20/h4-15,28H,16H2,1-3H3				lincs	LSM-27535;	;formula	C27H24N4O5
chebi:117934				3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		InChI=1S/C19H23FN2O5/c20-14-3-1-2-13(10-14)19(25)21-16-5-4-15(27-17(16)12-23)11-18(24)22-6-8-26-9-7-22/h1-5,10,15-17,23H,6-9,11-12H2,(H,21,25)/t15-,16-,17+/m1/s1	C1COCCN1C(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	C19H23FN2O5	SVHHNONGWSEYCY-ZACQAIPSSA-N	378.395				lincs	LSM-29383;	;formula	C19H23FN2O5
chebi:116633				2-(2,5-dimethoxyanilino)-N-[3-(4-morpholinyl)propyl]-4-quinolinecarboxamide		C25H30N4O4	COC1=CC(=C(C=C1)OC)NC2=NC3=CC=CC=C3C(=C2)C(=O)NCCCN4CCOCC4	OZCDRGAPQAFKIS-UHFFFAOYSA-N	InChI=1S/C25H30N4O4/c1-31-18-8-9-23(32-2)22(16-18)28-24-17-20(19-6-3-4-7-21(19)27-24)25(30)26-10-5-11-29-12-14-33-15-13-29/h3-4,6-9,16-17H,5,10-15H2,1-2H3,(H,26,30)(H,27,28)	450.531				lincs	LSM-28088;	;formula	C25H30N4O4
chebi:17479		chebi:12810	chebi:23910		enol-oxaloacetate		(2Z)-2-hydroxybut-2-enedioate	2-Hydroxyethylenedicarboxylate	hydroxyfumarate	InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/p-2/b2-1-	enol-oxaloacetate	130.05568	UWYVPFMHMJIBHE-UPHRSURJSA-L	C4H2O5	O\\C(=C/C([O-])=O)C([O-])=O		chebi:28965	chebi:61336		beilstein	3942454;	;kegg	C02606;	;reaxys	3942454;	;formula	C4H2O5
chebi:97694				LSM-9073		C29H33FN2O5S	InChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)25-13-7-6-12-24(25)23-11-5-4-10-22(23)19-37-27(20)17-31(3)38(35,36)28-15-9-8-14-26(28)30/h4-15,20-21,27,33H,16-19H2,1-3H3/t20-,21+,27-/m1/s1	540.648	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@@H](C)CO	QWRJLEHIBFFHOL-PBDKAQRYSA-N		chebi:35358		lincs	LSM-9073;	;formula	C29H33FN2O5S
chebi:93366				N-[4-[(2,6-difluorophenyl)sulfonylamino]butyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide		462.491	InChI=1S/C18H20F2N2O6S2/c19-14-4-3-5-15(20)18(14)30(25,26)22-9-2-1-8-21-29(23,24)13-6-7-16-17(12-13)28-11-10-27-16/h3-7,12,21-22H,1-2,8-11H2	VKISUPQZQYQECK-UHFFFAOYSA-N	C18H20F2N2O6S2	C1COC2=C(O1)C=CC(=C2)S(=O)(=O)NCCCCNS(=O)(=O)C3=C(C=CC=C3F)F		chebi:35358		lincs	LSM-3742;	;formula	C18H20F2N2O6S2
chebi:110729				N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C25H33N3O4/c1-17-14-27(3)18(2)16-32-22-12-11-20(26-24(29)19-9-7-6-8-10-19)13-21(22)25(30)28(4)15-23(17)31-5/h6-13,17-18,23H,14-16H2,1-5H3,(H,26,29)/t17-,18-,23-/m1/s1	GJRFAEJZYRRRGG-PMAPCBKXSA-N	439.548	C25H33N3O4	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-22173;	;formula	C25H33N3O4
chebi:17360		chebi:4095	chebi:20904	chebi:58707	chebi:12908		D-altronate		D-Altronate	195.14730	OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O	RGHNJXZEOKUKBD-AIHAYLRMSA-M	D-altronate	InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4-,5+/m1/s1	C6H11O7		chebi:33530		beilstein	3906526;	;kegg	C00817;	;formula	C6H11O7
chebi:116335				2-[4-(phenylmethyl)-1-piperazinyl]-N-(thiophen-2-ylmethylideneamino)acetamide		C1CN(CCN1CC2=CC=CC=C2)CC(=O)NN=CC3=CC=CS3	InChI=1S/C18H22N4OS/c23-18(20-19-13-17-7-4-12-24-17)15-22-10-8-21(9-11-22)14-16-5-2-1-3-6-16/h1-7,12-13H,8-11,14-15H2,(H,20,23)	342.460	C18H22N4OS	JOXNGBVJZJQWAV-UHFFFAOYSA-N				lincs	LSM-27789;	;formula	C18H22N4OS
chebi:8357				pramocaine		Pramoxine	proxazocain	p-butoxyphenyl gamma-morpholinopropyl ether	pramocainum	InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3	C17H27NO3	CCCCOc1ccc(OCCCN2CCOCC2)cc1	gamma-morpholinopropyl 4-n-butoxyphenyl ether	293.40122	4-[3-(4-butoxyphenoxy)propyl]morpholine	DQKXQSGTHWVTAD-UHFFFAOYSA-N	Pramocaine		chebi:35618		wikipedia	Pramocaine;	;beilstein	239059;	;lincs	LSM-5573;	;kegg	D08407	C07892;	;formula	C17H27NO3;	;cas	140-65-8;	;reaxys	239059;	;pmid	24819289	17244091	8150879
chebi:117755				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C31H45N3O7S	XPIAMQJKSFNCJS-CMSZEEODSA-N	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)42(5,38)39/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23+,24+,29+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C	603.772		chebi:24995		lincs	LSM-29204;	;formula	C31H45N3O7S
chebi:104409				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		VKVFXZDQZTZVBL-PMAPCBKXSA-N	C24H34N4O5S	InChI=1S/C24H34N4O5S/c1-17-13-28(14-20-8-6-7-11-25-20)18(2)16-33-22-12-19(26-34(5,30)31)9-10-21(22)24(29)27(3)15-23(17)32-4/h6-12,17-18,23,26H,13-16H2,1-5H3/t17-,18-,23-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3	490.618		chebi:24995		lincs	LSM-15773;	;formula	C24H34N4O5S
chebi:44155				6-(2,5-dimethoxybenzyl)-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine		6-(2,5-dimethoxybenzyl)-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine	325.36526	6-(2,5-DIMETHOXY-BENZYL)-5-METHYL-PYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE	C17H19N5O2				pdbechem	MXA;	;formula	C17H19N5O2
chebi:93058				(2,5-dihydroxy-N-methylanilino)-oxidoammonium		SXAOTAVTEGCFAR-UHFFFAOYSA-N	170.166	CN(C1=C(C=CC(=C1)O)O)[NH2+][O-]	C7H10N2O3	InChI=1S/C7H10N2O3/c1-9(8-12)6-4-5(10)2-3-7(6)11/h2-4,10-11H,8H2,1H3				lincs	LSM-3344;	;formula	C7H10N2O3
chebi:85661				9,10-epoxystearic acid		C18H34O3	8-(3-octyloxiran-2-yl)octanoic acid	IMYZYCNQZDBZBQ-UHFFFAOYSA-N	CCCCCCCCC1OC1CCCCCCCC(O)=O	InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)	298.46080	9,10-epoxyoctadecanoic acid		chebi:15904	chebi:61498		formula	C18H34O3
chebi:77702				S-nitroso-N-acetyl-D-penicillamine		S-nitroso-N-acetylpenicillamine	S-Nitrosoacetylpenicillamine	N-acetyl-3-(nitrososulfanyl)-D-valine	CC(=O)N[C@@H](C(O)=O)C(C)(C)SN=O	ZIIQCSMRQKCOCT-YFKPBYRVSA-N	S-Nonap	SNAP	220.24600	C7H12N2O4S	InChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)/t5-/m0/s1	N-Acetyl-S-nitrosopenicillamine				cas	79032-48-7;	;wikipedia	S-Nitroso-N-acetylpenicillamine;	;pmid	24510762	16526748	23964741	24331454	14659604	24480299	1363990	23929591	24280957	23777908;	;formula	C7H12N2O4S;	;reaxys	6646600
chebi:86320				1alpha,25-dihydroxyvitamin D2		1,25-Dihydroxyergocalciferol	1alpha,25-Dihydroxyergocalciferol	C[C@H](\\C=C\\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C	428.64720	Ercalcitriol	InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26+,28-/m1/s1	ZGLHBRQAEXKACO-XJRQOBMKSA-N	C28H44O3	1alpha,25-dihydroxycalciferol	1,25-Dihydroxycalciferol	1,25-Dihydroxyvitamin D2	1alpha,25-dihydroxyergocalciferol	1alpha,25-dihydroxyvitamin D2	1alpha,25-Dihydroxyvitamin D2				hmdb	HMDB06225;	;formula	C28H44O3;	;lipid_maps_instance	LMST03010040;	;cas	60133-18-8;	;pmid	15465040	2253400;	;reaxys	5635017
chebi:109116				1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-pyridinylthio)methyl]-4-triazolecarboxylic acid propan-2-yl ester		InChI=1S/C14H15N7O3S/c1-8(2)23-14(22)11-9(7-25-10-5-3-4-6-16-10)21(20-17-11)13-12(15)18-24-19-13/h3-6,8H,7H2,1-2H3,(H2,15,18)	CC(C)OC(=O)C1=C(N(N=N1)C2=NON=C2N)CSC3=CC=CC=N3	C14H15N7O3S	361.381	BEYOQOUVIABFTO-UHFFFAOYSA-N		chebi:35683		lincs	LSM-20514;	;formula	C14H15N7O3S
chebi:98089				LSM-9468		InChI=1S/C25H32N2O4/c1-17-13-27(18(2)15-28)25(30)23-12-8-7-11-22(23)21-10-6-5-9-20(21)16-31-24(17)14-26(4)19(3)29/h5-12,17-18,24,28H,13-16H2,1-4H3/t17-,18+,24-/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C)[C@@H](C)CO	C25H32N2O4	424.534	PBZGESVUNIXUSB-NXMSCROESA-N				lincs	LSM-9468;	;formula	C25H32N2O4
chebi:115303				(5S,6S,9S)-14-[[cyclobutyl(oxo)methyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		SZRRAHWFAJRXLY-IUKKYPGJSA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	C26H40N4O5	InChI=1S/C26H40N4O5/c1-16(2)27-26(33)30-13-17(3)23(34-6)14-29(5)25(32)21-11-10-20(12-22(21)35-15-18(30)4)28-24(31)19-8-7-9-19/h10-12,16-19,23H,7-9,13-15H2,1-6H3,(H,27,33)(H,28,31)/t17-,18-,23+/m0/s1	488.621		chebi:24995		lincs	LSM-26760;	;formula	C26H40N4O5
chebi:9192				solavetivone		(-)-(2R,5S,10R)-2-isopropenyl-6,10-dimethylspiro[4.5]dec-6-en-8-one	C15H22O	(-)-solavetivone	FGCUSSRGQNHZRW-UMVBOHGHSA-N	InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3/t12-,13-,15-/m1/s1	solavetivone	katahdinone	Solavetivone	C[C@@H]1CC(=O)C=C(C)[C@]11CC[C@H](C1)C(C)=C	(2R,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-en-8-one	218.33460		chebi:3992		kegg	C09737;	;formula	C15H22O;	;cas	54878-25-0;	;pmid	17715131;	;knapsack	C00003191;	;reaxys	1911510
chebi:91624				5-[6-(cyclohexylamino)-9-purinyl]-2-(hydroxymethyl)-4-methoxy-3-oxolanol		363.412	InChI=1S/C17H25N5O4/c1-25-14-13(24)11(7-23)26-17(14)22-9-20-12-15(18-8-19-16(12)22)21-10-5-3-2-4-6-10/h8-11,13-14,17,23-24H,2-7H2,1H3,(H,18,19,21)	C17H25N5O4	JAKAFSGZUXCHLF-UHFFFAOYSA-N	COC1C(C(OC1N2C=NC3=C2N=CN=C3NC4CCCCC4)CO)O		chebi:26394		lincs	LSM-1448;	;formula	C17H25N5O4
chebi:104008				2-[4-[4-(diphenylmethyl)-1-piperazinyl]but-2-ynyl]isoindole-1,3-dione		InChI=1S/C29H27N3O2/c33-28-25-15-7-8-16-26(25)29(34)32(28)18-10-9-17-30-19-21-31(22-20-30)27(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-8,11-16,27H,17-22H2	C29H27N3O2	ZKPJKSHEVMZRLW-UHFFFAOYSA-N	449.545	C1CN(CCN1CC#CCN2C(=O)C3=CC=CC=C3C2=O)C(C4=CC=CC=C4)C5=CC=CC=C5				lincs	LSM-15362;	;formula	C29H27N3O2
chebi:70130				Stemofuran P		C18H18O5	2-(3,5-dimethoxy-2-methylphenyl)-6-methoxy-1-benzofuran-4-ol	COc1cc(OC)c(C)c(c1)-c1cc2c(O)cc(OC)cc2o1	InChI=1S/C18H18O5/c1-10-13(5-11(20-2)7-16(10)22-4)18-9-14-15(19)6-12(21-3)8-17(14)23-18/h5-9,19H,1-4H3	LVVYOWMHRJEABT-UHFFFAOYSA-N	314.33250				pmid	21126060;	;formula	C18H18O5
chebi:50278				oxoisoflavone		oxoisoflavones	oxoisoflavone		chebi:38757		formula	
chebi:98093				LSM-9472		InChI=1S/C33H39N3O5S/c1-23-18-36(24(2)20-37)33(38)32-31(28-16-10-11-17-29(28)35(32)4)27-15-9-8-14-26(27)21-41-30(23)19-34(3)42(39,40)22-25-12-6-5-7-13-25/h5-17,23-24,30,37H,18-22H2,1-4H3/t23-,24+,30+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)CC4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	589.747	C33H39N3O5S	LJWHPXFZVGGEPZ-QEGDFHJFSA-N		chebi:46867		lincs	LSM-9472;	;formula	C33H39N3O5S
chebi:126230				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		505.629	C25H35N3O6S	IAKBBZLEORGFOS-IXFSTUDKSA-N	InChI=1S/C25H35N3O6S/c1-17-13-28(18(2)16-29)25(30)21-7-6-8-22(26-35(5,31)32)24(21)34-23(17)15-27(3)14-19-9-11-20(33-4)12-10-19/h6-12,17-18,23,26,29H,13-16H2,1-5H3/t17-,18+,23-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=C(C=C3)OC)[C@H](C)CO		chebi:35358		lincs	LSM-37797;	;formula	C25H35N3O6S
chebi:53798				(4-hydroxy-3-iodo-5-nitrophenyl)acetic acid		4-hydroxy-3-iodo-5-nitrobenzeneacetic acid	Nip-hapten	(4-hydroxy-5-iodo-3-nitrophenyl)acetic acid	4-hydroxy-3-iodo-5-nitro-benzeneacetic acid	OC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O	C8H6INO5	KPWFDZXSCIFGNO-UHFFFAOYSA-N	323.04140	(4-hydroxy-3-iodo-5-nitrophenyl)acetic acid	Nitrohydroxyiodophenylacetic acid	InChI=1S/C8H6INO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)	2-(4-hydroxy-3-iodo-5-nitrophenyl)acetic acid		chebi:86421	chebi:25384		cas	2646-51-7;	;pmid	9228931	7673712	24383944;	;formula	C8H6INO5;	;reaxys	14508005
chebi:17011		chebi:20563	chebi:12119	chebi:2050		5-dehydro-D-fructose		5-dehydro-D-fructose	D-threo-2,5-Hexodiulose	C6H10O6	5-Ketofructose	D-threo-hexo-2,5-diulose	5-Dehydro-D-fructose	AWQIYVPBMVSGCL-PHDIDXHHSA-N	InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h5-8,11-12H,1-2H2/t5-,6-/m1/s1	178.14000	OCC(=O)[C@@H](O)[C@H](O)C(=O)CO	5-keto-D-fructose				cas	1684-29-3;	;kegg	C00273;	;reaxys	1709912;	;formula	C6H10O6
chebi:77036				A41030A		InChI=1S/C58H44Cl3N7O18/c59-31-7-20-1-5-37(31)85-40-15-25-16-41(51(40)75)86-38-6-3-22(12-32(38)60)49(73)48-57(81)67-47(58(82)83)29-18-27(70)19-36(72)42(29)30-11-24(13-33(61)50(30)74)45(56(80)68-48)65-55(79)46(25)66-54(78)44-23-9-26(69)17-28(10-23)84-39-14-21(2-4-35(39)71)43(62)53(77)63-34(8-20)52(76)64-44/h1-7,9-19,34,43-49,69-75H,8,62H2,(H,63,77)(H,64,76)(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,82,83)/t34-,43+,44-,45+,46+,47+,48-,49+/m0/s1	C58H44Cl3N7O18	1233.36500	KJTFTWQSEBLIPM-RIZHWKQXSA-N	Antibiotic A 41030A	7-Demethyl-64-O-demethyl-19-deoxy-22,31,45-trichlororistomycin A aglycone	(1S,2R,19S,22R,34S,37R,40R,52R)-22-amino-5,15,43-trichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2(3,6).2(14,17).2(19,34).1(8,12).1(23,27).1(29,33).1(41,45).0(10,37).0(46,51)]hexahexaconta-3,5,8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid	desulfo-A47394	N[C@@H]1c2ccc(O)c(Oc3cc(O)cc(c3)[C@@H]3NC(=O)[C@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@@H](NC7=O)C(O)=O)c5O)c(Cl)c4)NC1=O)c2		chebi:25903	chebi:24533	chebi:37407		pmid	3838299	17329243;	;beilstein	5489276;	;formula	C58H44Cl3N7O18;	;cas	89139-41-3;	;reaxys	5489276;	;metacyc	CPD-15751
chebi:81627				Benzo[a]pyrene-cis-9,10-dihydrodiol		GHARBPKRUUKTCI-OXQOHEQNSA-N	O[C@@H]1C=Cc2cc3ccc4cccc5ccc(c2[C@@H]1O)c3c45	286.32400	C20H14O2	InChI=1S/C20H14O2/c21-16-9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(18(13)17(11)12)19(14)20(16)22/h1-10,16,20-22H/t16-,20-/m1/s1				cas	56484-47-0;	;kegg	C18276;	;formula	C20H14O2
chebi:116152				3-[[(2,5-dimethyl-3-furanyl)-oxomethyl]amino]benzoic acid		CC1=CC(=C(O1)C)C(=O)NC2=CC=CC(=C2)C(=O)O	C14H13NO4	MRKCFCRNCNACNW-UHFFFAOYSA-N	259.258	InChI=1S/C14H13NO4/c1-8-6-12(9(2)19-8)13(16)15-11-5-3-4-10(7-11)14(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18)				lincs	LSM-27608;	;formula	C14H13NO4
chebi:108016				2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4,6-dimethyl-3-pyridinecarbonitrile		281.310	C16H15N3O2	DCMQCOMQASORMW-UHFFFAOYSA-N	InChI=1S/C16H15N3O2/c1-10-7-11(2)18-16(13(10)9-17)19-12-3-4-14-15(8-12)21-6-5-20-14/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)	CC1=CC(=NC(=C1C#N)NC2=CC3=C(C=C2)OCCO3)C				lincs	LSM-19393;	;formula	C16H15N3O2
chebi:111896				1-[(4S,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		AWYPCRXSVTZAPT-NPPFBWRTSA-N	C25H41N5O5	InChI=1S/C25H41N5O5/c1-16(2)26-25(33)27-19-9-10-21-20(11-19)24(32)29(7)13-22(34-8)17(3)12-30(18(4)15-35-21)23(31)14-28(5)6/h9-11,16-18,22H,12-15H2,1-8H3,(H2,26,27,33)/t17-,18-,22+/m0/s1	491.625	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C		chebi:24995		lincs	LSM-23309;	;formula	C25H41N5O5
chebi:85759				sphingomyelin 37:1		SM(37:1)	C42H85N2O6P	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	745.107862	SM 37:1	sphingomyelin(37:1)		chebi:64583		formula	C42H85N2O6P
chebi:115380				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C28H38N4O4	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=NC=C4	494.627	InChI=1S/C28H38N4O4/c1-19-15-32(16-21-10-12-29-13-11-21)20(2)18-36-25-9-8-23(30-27(33)22-6-5-7-22)14-24(25)28(34)31(3)17-26(19)35-4/h8-14,19-20,22,26H,5-7,15-18H2,1-4H3,(H,30,33)/t19-,20-,26+/m1/s1	SPHXOOCVMGXZSD-KYTVRQNUSA-N		chebi:24995		lincs	LSM-26837;	;formula	C28H38N4O4
chebi:129929				(6S,7R,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		467.509	InChI=1S/C26H27F2N3O3/c1-16(2)4-3-5-17-6-8-18(9-7-17)25-22-13-30(14-24(33)31(22)23(25)15-32)26(34)29-21-12-19(27)10-11-20(21)28/h6-12,16,22-23,25,32H,4,13-15H2,1-2H3,(H,29,34)/t22-,23+,25-/m1/s1	TZMUHRKRDKHYRQ-GIFXNVAJSA-N	C26H27F2N3O3	CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F				lincs	LSM-41480;	;formula	C26H27F2N3O3
chebi:75374				(S)-dichlorprop		C9H8Cl2O3	(2S)-(-)-2-(2,4-dichlorophenoxy)propanoic acid	235.06400	(S)-2-(2,4-dichlorophenoxy)propanoic acid	(2S)-2-(2,4-dichlorophenoxy)propanoic acid	MZHCENGPTKEIGP-YFKPBYRVSA-N	(-)-dichlorprop	InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/t5-/m0/s1	(S)-(-)-dichlorprop	(S)-(-)-2-(2,4-dichlorophenoxy)propionic acid	(-)-2-(2,4-dichlorophenoxy)propionic acid	(2S)-(-)-2-(2,4-dichlorophenoxy)propionic acid	(S)-DCPP	(2S)-2-(2,4-dichlorophenoxy)propionic acid	C[C@H](Oc1ccc(Cl)cc1Cl)C(O)=O	(S)-2-(2,4-dichlorophenoxy)propionic acid	(-)-2-(2,4-dichlorophenoxy)propanoic acid		chebi:75370		cas	15165-69-2;	;reaxys	3203102;	;formula	C9H8Cl2O3;	;pmid	23312320	23509020
chebi:108500				1-[(6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methoxy]-3-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-propanol		CC1C2=CC=CN2CCN1CC(COCC3=CCC4CC3C4(C)C)O	C21H32N2O2	344.492	MPMBMMNKHZRACQ-UHFFFAOYSA-N	InChI=1S/C21H32N2O2/c1-15-20-5-4-8-22(20)9-10-23(15)12-18(24)14-25-13-16-6-7-17-11-19(16)21(17,2)3/h4-6,8,15,17-19,24H,7,9-14H2,1-3H3				lincs	LSM-19876;	;formula	C21H32N2O2
chebi:67306				6-acetylnimbandiol		6-O-acetylnimbandiol	COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@H](OC(C)=O)[C@H]2[C@](C)(O)C=CC(=O)[C@]12C	498.56480	methyl [(2R,3aR,4aS,5R,5aS,6R,9aR,10S,10aR)-5-(acetyloxy)-2-(furan-3-yl)-6-hydroxy-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2H-cyclopenta[b]naphtho[2,3-d]furan-10-yl]acetate	InChI=1S/C28H34O8/c1-14-17(16-8-10-34-13-16)11-18-22(14)28(5)19(12-21(31)33-6)27(4)20(30)7-9-26(3,32)24(27)23(25(28)36-18)35-15(2)29/h7-10,13,17-19,23-25,32H,11-12H2,1-6H3/t17-,18-,19-,23-,24+,25-,26-,27+,28-/m1/s1	PWFKLZWNGVGKBA-WETHXUPTSA-N	C28H34O8		chebi:25248	chebi:36130	chebi:47622	chebi:51689		agr	IND20531394;	;pmid	21381696;	;formula	C28H34O8;	;reaxys	21448580
chebi:85863				phosphatidylcholine (P-38:4)		794.135422	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC=C[*])OC([*])=O	C46H84NO7P		chebi:17810		formula	C46H84NO7P
chebi:97430				N-[(2S,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide		InChI=1S/C34H34N4O6/c1-21-16-28(37-44-21)33(40)36-25-12-15-30-27(17-25)34(41)38(2)29-14-13-26(43-31(29)20-42-30)18-32(39)35-19-22-8-10-24(11-9-22)23-6-4-3-5-7-23/h3-12,15-17,26,29,31H,13-14,18-20H2,1-2H3,(H,35,39)(H,36,40)/t26-,29+,31-/m0/s1	C34H34N4O6	CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@H](O4)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6)N(C3=O)C	COTLGVLRTBZUTQ-RSGWKFRKSA-N	594.658				lincs	LSM-8809;	;formula	C34H34N4O6
chebi:112099				2-[[(4R,7R,8S)-14-[[(2-chloroanilino)-oxomethyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid		TYXRNDSRDIONSX-GVNDJSPXSA-N	InChI=1S/C32H37ClN4O6/c1-20-16-37(17-22-9-5-6-10-24(22)31(39)40)21(2)19-43-28-14-13-23(15-25(28)30(38)36(3)18-29(20)42-4)34-32(41)35-27-12-8-7-11-26(27)33/h5-15,20-21,29H,16-19H2,1-4H3,(H,39,40)(H2,34,35,41)/t20-,21-,29-/m1/s1	C32H37ClN4O6	609.114	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4C(=O)O		chebi:24995		lincs	LSM-23512;	;formula	C32H37ClN4O6
chebi:110442				N-[(1R,3S,4aR,9aS)-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		RQLOITHXBXVBKT-YESOXSADSA-N	468.518	InChI=1S/C26H29FN2O5/c27-21-4-2-1-3-16(21)13-28-24(31)12-18-11-20-19-10-17(29-25(32)9-15-5-6-15)7-8-22(19)34-26(20)23(14-30)33-18/h1-4,7-8,10,15,18,20,23,26,30H,5-6,9,11-14H2,(H,28,31)(H,29,32)/t18-,20+,23+,26-/m0/s1	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=C5F	C26H29FN2O5				lincs	LSM-21889;	;formula	C26H29FN2O5
chebi:83557				ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate		332.13600	ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate	IGUYEXXAGBDLLX-UHFFFAOYSA-N	InChI=1S/C13H11Cl2NO5/c1-3-20-11(18)13(2)10(17)16(12(19)21-13)9-5-7(14)4-8(15)6-9/h4-6H,3H2,1-2H3	C13H11Cl2NO5	CCOC(=O)C1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1		chebi:23697	chebi:35356	chebi:23990		formula	C13H11Cl2NO5
chebi:100154				N-[(2S,4aS,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide		InChI=1S/C26H32N4O6/c1-15-11-20(29-36-15)25(32)28-17-7-10-22-19(12-17)26(33)30(2)21-9-8-18(35-23(21)14-34-22)13-24(31)27-16-5-3-4-6-16/h7,10-12,16,18,21,23H,3-6,8-9,13-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,21-,23+/m0/s1	OWLQYYZEQLHDAT-AVCGJXAMSA-N	C26H32N4O6	CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@H](O4)CC(=O)NC5CCCC5)N(C3=O)C	496.556				lincs	LSM-11531;	;formula	C26H32N4O6
chebi:16177		chebi:15308	chebi:9975	chebi:27286		vicianose		C11H20O10	O[C@H]1CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4+,5-,6+,7-,8+,9+,10?,11-/m0/s1	O-alpha-L-Arabinopyranosyl-(1-6)-beta-D-glucopyranose	Vicianose	vicianose	6-O-alpha-L-arabinopyranosyl-D-glucopyranose	QYNRIDLOTGRNML-ULAALWPKSA-N	O-alpha-L-Arabinopyranosyl-(1-6)-D-glucopyranose	312.27050	alpha-L-arabinopyranosyl-(1->-6)-beta-D-glucopyranose				cas	14116-69-9;	;kegg	C01625	G00688;	;knapsack	C00001155;	;formula	C11H20O10
chebi:104644				N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide		C30H44FN3O6S	MEJMTXOOFVGIJM-CPVANYHMSA-N	InChI=1S/C30H44FN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22+,23-,29-/m1/s1	593.752	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F		chebi:24995		lincs	LSM-16007;	;formula	C30H44FN3O6S
chebi:113928				N-[[(2R,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide		C22H28BrN3O5S	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)Br)[C@@H](C)CO	526.445	RBKHQDVGCDKRON-GUXCAODWSA-N	InChI=1S/C22H28BrN3O5S/c1-14-5-7-18(8-6-14)32(29,30)25(4)12-20-15(2)11-26(16(3)13-27)22(28)19-9-17(23)10-24-21(19)31-20/h5-10,15-16,20,27H,11-13H2,1-4H3/t15-,16+,20+/m1/s1		chebi:35358		lincs	LSM-25360;	;formula	C22H28BrN3O5S
chebi:86217				1-[(9Z)-octadecenoyl]-2-tetracosanoyl-sn-glycero-3-phosphocholine		Phosphatidylcholine(18:1n9/24:0)	872.28880	C50H98NO8P	PC(18:1n9/24:0)	InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h21,28,48H,6-20,22-27,29-47H2,1-5H3/b28-21-/t48-/m1/s1	1-Oleoyl-2-lignoceroyl-sn-glycero-3-phosphocholine	GPCho(18:1n9/24:0)	(2R)-3-{[(9Z)-octadec-9-enoyl]oxy}-2-(tetracosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	Phosphatidylcholine(18:1w9/24:0)	FOWWMXZTRWYEGK-FQUFUIAJSA-N	GPCho(18:1w9/24:0)	PC(18:1w9/24:0)	PC(18:1(9Z)/24:0)	CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C		chebi:66970		hmdb	HMDB08124;	;formula	C50H98NO8P;	;lipid_maps_instance	LMGP01010915
chebi:36029				butenoate		butenoate	C4H5O2		chebi:58951	chebi:2580		formula	C4H5O2
chebi:30654				D-homoserine		C4H9NO3	119.11920	D-homoserine	UKAUYVFTDYCKQA-GSVOUGTGSA-N	InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1	N[C@H](CCO)C(O)=O	(2R)-2-amino-4-hydroxybutanoic acid		chebi:16733	chebi:30653		cas	6027-21-0;	;formula	C4H9NO3;	;beilstein	1721680;	;patent	CN101333175	JP2008022844;	;pmid	7255357	20539880	3521530	21048866;	;metacyc	CPD-12255;	;reaxys	1721680
chebi:31005				manninotriose		alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-D-Glu	FZWBNHMXJMCXLU-YRBKNLIBSA-N	Manninotriose	InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12-,13-,14-,15+,16+,17-,18-/m0/s1	C18H32O16	O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-D-glucose	alpha-D-galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-D-glucose	[H][C@@](O)(CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O	D-Gal-alpha1->6D-Gal-alpha1->6D-Glucose	504.43708				cas	13382-86-0;	;kegg	G00501	C05404;	;formula	C18H32O16
chebi:49320				algestone acetonide		C24H34O4	16alpha,17-(Isopropylidenedioxy)progesterone	386.52436	Alphasone acetonide	LSWBQIAZNGURQV-WTBIUSKOSA-N	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H]2OC(C)(C)O[C@@]12C(C)=O	InChI=1S/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3/t17-,18+,19+,20-,22+,23+,24-/m1/s1	16alpha,17alpha-Isopropylidenedioxyprogesterone	16alpha,17-(propane-2,2-diyldioxy)pregn-4-ene-3,20-dione		chebi:36885	chebi:47909		beilstein	50827;	;cas	4968-09-6;	;kegg	D02808;	;formula	C24H34O4
chebi:88848				Urolithin B 3-O-glucuronide		C12=C(C=C(C=C1)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)C(O)=O)OC(C=4C=CC=CC24)=O	388.326	InChI=1S/C19H16O9/c20-13-14(21)16(17(23)24)28-19(15(13)22)26-8-5-6-10-9-3-1-2-4-11(9)18(25)27-12(10)7-8/h1-7,13-16,19-22H,(H,23,24)/t13-,14-,15+,16-,19+/m0/s1	(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid	MHBWCULXQBVPQT-KSPMYQCISA-N	C19H16O9		chebi:63436		hmdb	HMDB41787;	;pmid	20428313	22827565;	;formula	C19H16O9
chebi:128458		chebi:3922	chebi:106480	chebi:3923		disodium cromoglycate		disodium 5-{3-[(2-carboxylato-4-oxo-4H-chromen-5-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylate	512.33020	Sodium cromolyn	InChI=1S/C23H16O11.2Na/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30;;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30);;/q;2*+1/p-2	Disodium 5,5'-((2-hydroxytrimethylene)bis(oxy))bis(4-oxo-4H-1-benzopyran-2-carboxylate)	Cromoglycate disodium	Sodium cromoglycate	FPL-670	Sodium salt of 5-[3-(2-carboxy-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy]-4-oxo-4H-2-chromenecarboxylic acid	DSCG	disodium 5,5'-[(2-hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-chromene-2-carboxylate)	Natrium cromoglicat	Cromolyn sodium	Dinatrium salz von 1,3-bis-(2-carboxychromon-5-yloxy)-2-hydroxypropan	disodium cromoglycate	disodium 5-[3-(2-carboxylato-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy]-4-oxo-4H-2-chromenecarboxylate	[Na+].[Na+].OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O	Sodium cromoglicate	C23H14Na2O11	VLARUOGDXDTHEH-UHFFFAOYSA-L				beilstein	3647577;	;cas	15826-37-6;	;kegg	D00526;	;pmid	3128591	19107959	26656593	26176755	26964003	26871132	12001789;	;formula	C23H14Na2O11
chebi:228275		chebi:51900	chebi:51606		dithiazanine iodide		Diethylthiadicarbocyanine iodide	iodure de dithiazanine	[I-].[H]C(=C([H])C([H])=C1Sc2ccccc2N1CC)C([H])=C([H])c1sc2ccccc2[n+]1CC	InChI=1S/C23H23N2S2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1	MNQDKWZEUULFPX-UHFFFAOYSA-M	C5-thiacyanine	3-Ethyl-2-(5-(3-ethyl-2-benzothiazolinylidene)-1,3-pentadienyl)benzothiazolium iodide	dithiazanine iodide	3,3'-Diethyl-2,2'-thiadicarbocyanine iodide	(2-Bis(3-ethylbenzothiazolyl))pentamethine cyanine iodide	C23H23N2S2.I	3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide	ioduro de ditiazanina	3,3'-Diethylpentamethinethiacyanine iodide	518.47867	3,3'-Diethyldithiacarbodicyanine iodide	dithiazanini iodidum	3,3'-Diethylthiadicarbocyanine iodide	Thiadicarbocyanine (C5) dye				wikipedia	Dithiazanine_iodide;	;beilstein	3838938;	;kegg	C18391;	;formula	C23H23N2S2.I	518.47867;	;cas	514-73-8;	;reaxys	3838938
chebi:96970				3-(2-fluorophenyl)-1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		UGDLKAPALXLDHQ-FIKGOQFSSA-N	C23H33FN6O4	476.545	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3F)N=N2)[C@@H](C)CO	InChI=1S/C23H33FN6O4/c1-16-11-30(17(2)14-31)22(32)9-6-10-29-12-18(26-27-29)15-34-21(16)13-28(3)23(33)25-20-8-5-4-7-19(20)24/h4-5,7-8,12,16-17,21,31H,6,9-11,13-15H2,1-3H3,(H,25,33)/t16-,17-,21-/m0/s1		chebi:24995		lincs	LSM-8349;	;formula	C23H33FN6O4
chebi:74545				acivicin		U 42126	NSC 163501	QAWIHIJWNYOLBE-OKKQSCSOSA-N	acivicine	acivicinum	InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m0/s1	acivicino	(alphaS,5S)-alpha-amino-3-chloro-2-isoxazoline-5-acetic acid	U-42,126	[H][C@]1(CC(Cl)=NO1)[C@H](N)C(O)=O	NSC-163501	(alpha-S,5S)-alpha-amino-3-chloro-4,5-dihydro-5-isoxazoleacetic acid	(2S)-amino[(5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl]acetic acid	AT 125	178.57400	Antibiotic AT 125	C5H7ClN2O3	AT-125	acivicin		chebi:83822		wikipedia	Acivicin;	;pdbechem	AVN;	;kegg	D02755;	;formula	C5H7ClN2O3;	;cas	42228-92-2;	;reaxys	1074649;	;pmid	6102405	8060335	3710919	2894949	3112985	3915184	3165971	2383250	11478776	9829740	14586123	7150366	7026076;	;metacyc	CPD0-1036
chebi:79000				(2E)-2-heptadecenoic acid		trans-heptadec-2-enoic acid	(E)-heptadec-2-enoic acid	240.38160	CCCCCCCCCCCC\\C=C\\C(O)=O	(E)-2-heptadecenoic acid	C15H28O2	trans-2-heptadecenoic acid	(2E)-heptadec-2-enoic acid	InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h13-14H,2-12H2,1H3,(H,16,17)/b14-13+	HOGWBMWOBRRKCD-BUHFOSPRSA-N		chebi:79020	chebi:36001		cas	26265-99-6;	;reaxys	1781110;	;formula	C15H28O2;	;lipid_maps_instance	LMFA01030059
chebi:105772				N-[(2-ethyl-1-piperidinyl)-sulfanylidenemethyl]-2-thiophenecarboxamide		InChI=1S/C13H18N2OS2/c1-2-10-6-3-4-8-15(10)13(17)14-12(16)11-7-5-9-18-11/h5,7,9-10H,2-4,6,8H2,1H3,(H,14,16,17)	OVEHKGROSRNRCP-UHFFFAOYSA-N	C13H18N2OS2	CCC1CCCCN1C(=S)NC(=O)C2=CC=CS2	282.427				lincs	LSM-17134;	;formula	C13H18N2OS2
chebi:70233				Argutin B		(2R,5S,6S,8R,9R,10S,18R,19S)-18,19-diacetoxy-18,19-epoxy-2-hydroxy-6-[(2'Z,4'E)-decadienoyloxy]cleroda-3,12(E),14-triene	[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@H](C[C@@H](C)[C@@]2(C)C\\C=C(/C)C=C)OC(=O)\\C=C/C=C/CCCCC)OC(C)=O	BLYFGVFXGSOXEX-MXHFUZJLSA-N	InChI=1S/C34H48O8/c1-8-10-11-12-13-14-15-16-30(38)41-29-19-23(4)33(7,18-17-22(3)9-2)28-21-26(37)20-27-31(39-24(5)35)42-32(34(27,28)29)40-25(6)36/h9,13-17,20,23,26,28-29,31-32,37H,2,8,10-12,18-19,21H2,1,3-7H3/b14-13+,16-15-,22-17+/t23-,26+,28+,29+,31+,32-,33-,34-/m1/s1	C34H48O8	584.74010				pmid	21067210;	;formula	C34H48O8
chebi:116200				4,6-bis(trifluoromethyl)-1,2-dihydropyrazolo[3,4-b]pyridin-3-one		InChI=1S/C8H3F6N3O/c9-7(10,11)2-1-3(8(12,13)14)15-5-4(2)6(18)17-16-5/h1H,(H2,15,16,17,18)	271.120	OPBHNLKZFXNZLY-UHFFFAOYSA-N	C1=C(C2=C(NNC2=O)N=C1C(F)(F)F)C(F)(F)F	C8H3F6N3O				lincs	LSM-27656;	;formula	C8H3F6N3O
chebi:118177				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]-4-methoxybenzenesulfonamide		CC(C)C1=CN(N=N1)CC[C@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)OC	438.543	BQBXUVFZTSPBJE-POAQFYNOSA-N	C20H30N4O5S	InChI=1S/C20H30N4O5S/c1-14(2)19-12-24(23-21-19)11-10-16-6-9-18(20(13-25)29-16)22-30(26,27)17-7-4-15(28-3)5-8-17/h4-5,7-8,12,14,16,18,20,22,25H,6,9-11,13H2,1-3H3/t16-,18-,20+/m1/s1				lincs	LSM-29626;	;formula	C20H30N4O5S
chebi:96037				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3CC3)N=N2)[C@@H](C)CO	HEIBNMHSSNMFIU-VKJFTORMSA-N	InChI=1S/C20H33N5O4/c1-14-9-25(15(2)12-26)19(27)5-4-8-24-10-17(21-22-24)13-29-18(14)11-23(3)20(28)16-6-7-16/h10,14-16,18,26H,4-9,11-13H2,1-3H3/t14-,15+,18+/m1/s1	C20H33N5O4	407.508		chebi:24995		lincs	LSM-7416;	;formula	C20H33N5O4
chebi:97274				2-[(3R,6aS,8R,10aS)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-thiazol-2-yl)acetamide		InChI=1S/C21H25F2N3O4S/c22-14-5-13(6-15(23)7-14)9-26-10-16(27)11-29-12-19-18(26)2-1-17(30-19)8-20(28)25-21-24-3-4-31-21/h3-7,16-19,27H,1-2,8-12H2,(H,24,25,28)/t16-,17-,18+,19-/m1/s1	453.505	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC(=CC(=C3)F)F)O)O[C@H]1CC(=O)NC4=NC=CS4	HLMLEGKKEQKEEG-AKHDSKFASA-N	C21H25F2N3O4S				lincs	LSM-8653;	;formula	C21H25F2N3O4S
chebi:65233				1-acyl-2-alkyl-sn-glycero-3-phospho-1D-myo-inositol		O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(=O)OC[C@@H](COC([*])=O)O[*])[C@H](O)[C@@H]1O	2-alkyl-1-acyl-sn-glycero-3-phospho-1D-myo-inositols	C10H17O12PR2	2-alkyl-1-acyl-sn-glycero-3-phospho-1D-myo-inositol	1-acyl-2-alkyl-sn-glycero-3-phospho-1D-myo-inositols		chebi:68522		formula	C10H17O12PR2
chebi:133487				4-methyl-2,2'-bipyridine-4'-diaminomaleonitrile		266.342	N1=C(C2=NC(=C(C(=C2[H])/N=C/C(=C(/C)\\N)/C)[H])[H])C(=C(C(=C1[H])[H])C([H])([H])[H])[H]	InChI=1S/C16H18N4/c1-11-4-6-18-15(8-11)16-9-14(5-7-19-16)20-10-12(2)13(3)17/h4-10H,17H2,1-3H3/b13-12-,20-10+	C16H18N4	FWTHILFFDYYYND-KNKKDEDGSA-N	bpy-dmn				pmid	25890727;	;formula	C16H18N4
chebi:29675				SM-17466		RRTBMNWYYYTAEH-XEQNPHJVSA-O	C20H21N4O5S2	SM-17466	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(Sc3nc(cs3)-c3cc[n+](CC(N)=O)cc3)=C(N2C1=O)C(O)=O	InChI=1S/C20H20N4O5S2/c1-9-15-14(10(2)25)18(27)24(15)16(19(28)29)17(9)31-20-22-12(8-30-20)11-3-5-23(6-4-11)7-13(21)26/h3-6,8-10,14-15,25H,7H2,1-2H3,(H2-,21,26,28,29)/p+1/t9-,10-,14-,15-/m1/s1	461.537		chebi:46633		kegg	C12018;	;formula	C20H21N4O5S2
chebi:1467				(2S)-2-isopropyl-3-oxosuccinic acid		(2S)-2-isopropyl-3-oxosuccinic acid	174.15130	CC(C)[C@H](C(O)=O)C(=O)C(O)=O	InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/t4-/m0/s1	3-Carboxy-4-methyl-2-oxopentanoate	HIIZAGQWABAMRR-BYPYZUCNSA-N	(2S)-3-oxo-2-(propan-2-yl)butanedioic acid	C7H10O5	(2S)-2-Isopropyl-3-oxosuccinate	(2S)-2-(1-methylethyl)-3-oxobutanedioic acid		chebi:36145		kegg	C04236;	;reaxys	1723841;	;formula	C7H10O5
chebi:120287				N-[(2S,3S,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide		368.376	CCC(=O)N[C@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NCC2=CC(=CC(=C2)F)F	C18H22F2N2O4	KYVBJMXDLCPPRO-OWCLPIDISA-N	InChI=1S/C18H22F2N2O4/c1-2-17(24)22-15-4-3-14(26-16(15)10-23)8-18(25)21-9-11-5-12(19)7-13(20)6-11/h3-7,14-16,23H,2,8-10H2,1H3,(H,21,25)(H,22,24)/t14-,15+,16-/m1/s1				lincs	LSM-31730;	;formula	C18H22F2N2O4
chebi:115773				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C21H35N3O5S/c1-7-10-24-12-15(2)20(28-5)13-23(4)21(25)18-9-8-17(22-30(6,26)27)11-19(18)29-14-16(24)3/h8-9,11,15-16,20,22H,7,10,12-14H2,1-6H3/t15-,16+,20-/m1/s1	C21H35N3O5S	CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C	441.587	LSBAXAJPBMYKOG-GQIGUUNPSA-N		chebi:24995		lincs	LSM-27230;	;formula	C21H35N3O5S
chebi:62704				Ins-1-P-Cer(t20:0/2,3-OH-26:0)		998.35420	IPC-4	(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyicosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate	InChI=1S/C52H104NO14P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(55)45(57)52(63)53-41(40-66-68(64,65)67-51-49(61)47(59)46(58)48(60)50(51)62)44(56)42(54)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h41-51,54-62H,3-40H2,1-2H3,(H,53,63)(H,64,65)/t41-,42?,43?,44-,45?,46-,47-,48+,49+,50+,51-/m0/s1	WVSMEHKNDSWLEM-LGDJGHNWSA-N	CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC	inositol-P-ceramide-D	IPC-D	(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyicosyl 1D-myo-inositol hydrogen phosphat	C52H104NO14P		chebi:60245		formula	C52H104NO14P
chebi:106691				N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		VNWCVAVKLIIMGX-AXHZCLLHSA-N	InChI=1S/C25H35N3O5S/c1-17-7-10-21(11-8-17)34(30,31)26-20-9-12-23-22(13-20)25(29)28(5)15-24(32-6)18(2)14-27(4)19(3)16-33-23/h7-13,18-19,24,26H,14-16H2,1-6H3/t18-,19-,24+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C	489.630	C25H35N3O5S		chebi:24995		lincs	LSM-18049;	;formula	C25H35N3O5S
chebi:34103				1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene		1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene	InChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(26)23-12(19(29)22-8-16(27)28)9-34-18-14(25)6-4-10-2-1-3-13(17(10)18)24(32)33/h1-4,6,11-12,14,18,25H,5,7-9,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/t11-,12-,14?,18?/m0/s1	RQCSOWVLCHNLLC-WXFCVCCESA-N	N[C@@H](CCC(=O)N[C@@H](CSC1C(O)C=Cc2cccc(c12)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O	C20H24N4O9S	496.493		chebi:16670		kegg	C14803;	;formula	C20H24N4O9S
chebi:110827				N-[(5S,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methoxybenzamide		497.584	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C	InChI=1S/C27H35N3O6/c1-17-14-30(19(3)31)18(2)16-36-24-13-21(28-26(32)20-7-10-22(34-5)11-8-20)9-12-23(24)27(33)29(4)15-25(17)35-6/h7-13,17-18,25H,14-16H2,1-6H3,(H,28,32)/t17-,18-,25-/m1/s1	C27H35N3O6	WLFCSTFPAYFGAE-QJMRKGMQSA-N		chebi:24995		lincs	LSM-22271;	;formula	C27H35N3O6
chebi:70419				4-hydroxy-5-propionyl-1,3-di-O-methylpyrogallol		C11H14O5	DMZJXYVZVWKSFA-UHFFFAOYSA-N	CCC(=O)c1cc(OC)c(O)c(OC)c1O	226.22590	1-(2,4-dihydroxy-3,5-dimethoxyphenyl)propan-1-one	InChI=1S/C11H14O5/c1-4-7(12)6-5-8(15-2)10(14)11(16-3)9(6)13/h5,13-14H,4H2,1-3H3		chebi:76224	chebi:51681		pmid	20958014;	;formula	C11H14O5;	;reaxys	6725517
chebi:66575				leufolin A		580.53610	C30H28O12	LBJRQQUCMONTPV-AVNPKAOGSA-N	InChI=1S/C30H28O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-27(36)28(37)29(38)30(42-24)40-19-8-4-16(5-9-19)22-13-21(34)26-20(33)11-18(32)12-23(26)41-22/h1-12,22,24,27-33,36-38H,13-14H2/b10-3+/t22-,24+,27+,28-,29+,30+/m0/s1	4-[(2S)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl]phenyl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside	O[C@@H]1[C@@H](COC(=O)\\C=C\\c2ccc(O)cc2)O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)[C@H](O)[C@H]1O	{6-[4-(5,7-dihydroxy-4-oxo-3,4-dihydro-H-chromen-2-yl)phenoxy]-3,4,5-trihydroxytetrahydro-2H-pyran- 2-yl}methyl-(E)-3-(4-hydroxyphenyl)-2-propenoate		chebi:38749	chebi:72730	chebi:22798	chebi:36087		pmid	17909500;	;formula	C30H28O12;	;reaxys	11126779
chebi:115896				N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C24H33N3O5S	475.603	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C24H33N3O5S/c1-17-14-26(3)18(2)16-32-22-12-11-19(25-33(29,30)20-9-7-6-8-10-20)13-21(22)24(28)27(4)15-23(17)31-5/h6-13,17-18,23,25H,14-16H2,1-5H3/t17-,18-,23-/m1/s1	BXKRIFOMXVJDTH-PMAPCBKXSA-N		chebi:24995		lincs	LSM-27353;	;formula	C24H33N3O5S
chebi:112286				N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioic acid (2,5-dioxo-3-pyrrolidinyl) ester		C19H19N3O3S	DXCHRTPJBRKGQE-UHFFFAOYSA-N	InChI=1S/C19H19N3O3S/c1-25-15-9-7-13(8-10-15)12-20-19(21-14-5-3-2-4-6-14)26-16-11-17(23)22-18(16)24/h2-10,16H,11-12H2,1H3,(H,20,21)(H,22,23,24)	369.439	COC1=CC=C(C=C1)CN=C(NC2=CC=CC=C2)SC3CC(=O)NC3=O		chebi:51683		lincs	LSM-23698;	;formula	C19H19N3O3S
chebi:51258				1,2,3-triazoline		4,5-dihydro-1H-1,2,3-triazole	GBLQGXFTPLQBTA-UHFFFAOYSA-N	71.08132	C2H5N3	C1CN=NN1	InChI=1S/C2H5N3/c1-2-4-5-3-1/h1-2H2,(H,3,4)		chebi:51260		formula	C2H5N3
chebi:28323		chebi:22981	chebi:75315	chebi:3294		3,4-dihydroxycinnamaldehyde		InChI=1S/C9H8O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-6,11-12H/b2-1+	(E)-caffeyl aldehyde	AXMVYSVVTMKQSL-OWOJBTEDSA-N	trans-3,4-dihydroxycinnamaldehyde	C9H8O3	164.15800	Caffeyl aldehyde	(E)-3,4-dihydroxycinnamaldehyde	Oc1ccc(\\C=C\\C=O)cc1O	(2E)-3-(3,4-dihydroxyphenyl)prop-2-enal	(2E)-3-(3,4-dihydroxyphenyl)acrylaldehyde	Caffeic aldehyde		chebi:23245		kegg	C10945;	;formula	C9H8O3	164.15800;	;patent	US2005033090;	;pmid	20876124	12423886;	;knapsack	C00007511;	;reaxys	3127190
chebi:70570				12-hydroxy-1-oxo-20-norabieta-5(10),6,8,11,13-pentaene		AFWOWWKSKVECMQ-UHFFFAOYSA-N	282.37680	6-hydroxy-1,1-dimethyl-7-(propan-2-yl)-2,3-dihydrophenanthren-4(1H)-one	C19H22O2	InChI=1S/C19H22O2/c1-11(2)13-9-12-5-6-15-18(14(12)10-17(13)21)16(20)7-8-19(15,3)4/h5-6,9-11,21H,7-8H2,1-4H3	CC(C)c1cc2ccc3c(C(=O)CCC3(C)C)c2cc1O		chebi:36130		reaxys	21097451;	;formula	C19H22O2;	;pmid	20961093
chebi:31123				methyl \{2-[(1R)-1-(3,4-dimethoxyphenyl)-4-oxocyclohex-2-en-1-yl]ethyl\}methylcarbamate		C19H25NO5	CKDCKFZTWLVMGR-LJQANCHMSA-N	COC(=O)N(C)CC[C@@]1(CCC(=O)C=C1)c1ccc(OC)c(OC)c1	methyl {2-[(1R)-1-(3,4-dimethoxyphenyl)-4-oxocyclohex-2-en-1-yl]ethyl}methylcarbamate	347.40550	InChI=1S/C19H25NO5/c1-20(18(22)25-4)12-11-19(9-7-15(21)8-10-19)14-5-6-16(23-2)17(13-14)24-3/h5-7,9,13H,8,10-12H2,1-4H3/t19-/m1/s1		chebi:23003	chebi:35618	chebi:51689	chebi:48953		kegg	C12262;	;reaxys	2785905;	;formula	C19H25NO5
chebi:116243				N-(6-methoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonyl-4-piperidinecarboxamide		COC1=CC2=C(C=C1)N=C(S2)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=CS4	C18H19N3O4S3	DFPRYLMPIDXCHP-UHFFFAOYSA-N	InChI=1S/C18H19N3O4S3/c1-25-13-4-5-14-15(11-13)27-18(19-14)20-17(22)12-6-8-21(9-7-12)28(23,24)16-3-2-10-26-16/h2-5,10-12H,6-9H2,1H3,(H,19,20,22)	437.560				lincs	LSM-27698;	;formula	C18H19N3O4S3
chebi:43729				6-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine		(Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE	C18H19N5O2	WNDJHUNKXPAREB-PLNGDYQASA-N	InChI=1S/C18H19N5O2/c1-10-12(9-21-17-15(10)16(19)22-18(20)23-17)5-4-11-8-13(24-2)6-7-14(11)25-3/h4-9H,1-3H3,(H4,19,20,21,22,23)/b5-4-	6-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine	337.37596	[H]N([H])c1nc(N([H])[H])c2c(c(c([H])nc2n1)C(\\[H])=C(\\[H])c1c([H])c(OC([H])([H])[H])c([H])c([H])c1OC([H])([H])[H])C([H])([H])[H]				pdbechem	LII;	;formula	C18H19N5O2
chebi:97311				LSM-8690		C1CC1CN2[C@@H]3CN4C(=O)C=CC=C4[C@H]2[C@H]([C@@H]3CO)C(=O)N5CCC6=CC=CC=C6C5	C25H29N3O3	419.517	MQRDGSKRUJYVOI-ZXMXYHOLSA-N	InChI=1S/C25H29N3O3/c29-15-19-21-14-27-20(6-3-7-22(27)30)24(28(21)12-16-8-9-16)23(19)25(31)26-11-10-17-4-1-2-5-18(17)13-26/h1-7,16,19,21,23-24,29H,8-15H2/t19-,21-,23+,24+/m1/s1				lincs	LSM-8690;	;formula	C25H29N3O3
chebi:130258				(8R,9S,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		InChI=1S/C26H31N3O3/c1-19(31)9-10-20-11-13-21(14-12-20)25-23-17-28(15-5-6-16-29(23)24(25)18-30)26(32)27-22-7-3-2-4-8-22/h2-4,7-8,11-14,19,23-25,30-31H,5-6,15-18H2,1H3,(H,27,32)/t19-,23+,24+,25+/m1/s1	C26H31N3O3	ONYAVZAYLWWDRV-RYCFVGSHSA-N	C[C@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4)O	433.544				lincs	LSM-41807;	;formula	C26H31N3O3
chebi:51391				calix[6]pyrrole		31,32,33,34,35,36-hexaazaheptacyclo[26.2.1.1(3,6).1(8,11).1(13,16).1(18,21).1(23,26)]hexatriaconta-1(30),3,5,8,10,13,15,18,20,23,25,28-dodecaene	474.59964	HPZNEJMSDXKLNF-UHFFFAOYSA-N	C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc(Cc6ccc(Cc7ccc1[nH]7)[nH]6)[nH]5)[nH]4)[nH]3)[nH]2	C30H30N6	InChI=1S/C30H30N6/c1-2-20-14-22-5-6-24(33-22)16-26-9-10-28(35-26)18-30-12-11-29(36-30)17-27-8-7-25(34-27)15-23-4-3-21(32-23)13-19(1)31-20/h1-12,31-36H,13-18H2				formula	C30H30N6
chebi:34736				Emopamil		CC(C)C(CCCN(C)CCc1ccccc1)(C#N)c1ccccc1	Emopamil	C23H30N2	InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3	DWAWDSVKAUWFHC-UHFFFAOYSA-N	334.499				cas	78370-13-5;	;kegg	C13766;	;formula	C23H30N2
chebi:55470				amoxicilloyl-butylamine		(2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2-(butylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid	AX-BA	C20H30N4O5S	SHISHHBVUCCUJC-ZXFNITATSA-N	InChI=1S/C20H30N4O5S/c1-4-5-10-22-17(27)14(18-24-15(19(28)29)20(2,3)30-18)23-16(26)13(21)11-6-8-12(25)9-7-11/h6-9,13-15,18,24-25H,4-5,10,21H2,1-3H3,(H,22,27)(H,23,26)(H,28,29)/t13-,14-,15+,18-/m1/s1	438.54100	[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(=O)NCCCC		chebi:29347	chebi:48875		pmid	7716788	8828545;	;formula	C20H30N4O5S
chebi:120028				2-(4-chlorophenyl)-N-[4-[5-(2-furanyl)-1,3,4-oxadiazol-2-yl]phenyl]acetamide		379.797	ROWDABZTEOITHO-UHFFFAOYSA-N	InChI=1S/C20H14ClN3O3/c21-15-7-3-13(4-8-15)12-18(25)22-16-9-5-14(6-10-16)19-23-24-20(27-19)17-2-1-11-26-17/h1-11H,12H2,(H,22,25)	C1=COC(=C1)C2=NN=C(O2)C3=CC=C(C=C3)NC(=O)CC4=CC=C(C=C4)Cl	C20H14ClN3O3		chebi:22160		lincs	LSM-31471;	;formula	C20H14ClN3O3
chebi:29524				Avermectin A1a monosaccharide		C42H62O11	UFXJUDTUTIFNOY-DXLDPMLMSA-N	Avermectin A1a monosaccharide	CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)\\C=C\\C=C4/CO[C@@H]5[C@H](OC)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C	InChI=1S/C42H62O11/c1-10-23(2)37-26(5)16-17-41(53-37)21-31-19-30(52-41)15-14-25(4)36(51-34-20-33(46-8)35(43)28(7)49-34)24(3)12-11-13-29-22-48-39-38(47-9)27(6)18-32(40(44)50-31)42(29,39)45/h11-14,16-18,23-24,26,28,30-39,43,45H,10,15,19-22H2,1-9H3/b12-11+,25-14+,29-13+/t23?,24-,26-,28-,30+,31-,32-,33-,34-,35-,36-,37+,38+,39+,41+,42+/m0/s1	742.937				kegg	C11982;	;formula	C42H62O11
chebi:25939				permanganate		Permanganat	Manganat(VII)	MnO4	permanganate	[MnO4](-)	tetraoxidomanganate(1-)	permanganate ion	tetraoxomanganate(1-)	InChI=1S/Mn.4O/q;;;;-1	118.93565	MnO4(-)	NPDODHDPVPPRDJ-UHFFFAOYSA-N	[O-][Mn](=O)(=O)=O	tetraoxomanganate(VII)				cas	14333-13-2;	;gmelin	2044;	;molbase	20;	;formula	MnO4
chebi:111231				3-[[[1-[1-(2-furanylmethyl)-5-tetrazolyl]-2-methylpropyl]-(2-oxolanylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one		476.572	InChI=1S/C26H32N6O3/c1-17(2)24(25-28-29-30-32(25)16-22-10-6-12-35-22)31(15-21-9-5-11-34-21)14-20-13-19-8-4-7-18(3)23(19)27-26(20)33/h4,6-8,10,12-13,17,21,24H,5,9,11,14-16H2,1-3H3,(H,27,33)	CC1=CC=CC2=C1NC(=O)C(=C2)CN(CC3CCCO3)C(C4=NN=NN4CC5=CC=CO5)C(C)C	C26H32N6O3	LRBIOTSODMGLHL-UHFFFAOYSA-N				lincs	LSM-22687;	;formula	C26H32N6O3
chebi:133546				4-vinylguaiacol sulfate(1-)		C9H9O5S	4-ethenyl-2-methoxyphenyl sulfate	FKCHAXAGQVCJPN-UHFFFAOYSA-M	InChI=1S/C9H10O5S/c1-3-7-4-5-8(9(6-7)13-2)14-15(10,11)12/h3-6H,1H2,2H3,(H,10,11,12)/p-1	2-methoxy-4-vinylphenyl sulfate	229.231	C=1C(=CC=C(C1OC)OS([O-])(=O)=O)C=C		chebi:58958		formula	C9H9O5S
chebi:77361				bicyclo[3.3.0]oct-2-ene		InChI=1S/C8H12/c1-3-7-5-2-6-8(7)4-1/h1,3,7-8H,2,4-6H2	C8H12	1,2,3,3a,4,6a-hexahydropentalene	C1CC2CC=CC2C1	KEHFJHPSOFFXBO-UHFFFAOYSA-N	108.18090				cas	5549-09-7;	;reaxys	1850057;	;formula	C8H12
chebi:52565				acylglycerophosphoserine		acylglycerophosphoserines		chebi:35766		formula	
chebi:34558				Benzamil		InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22)	Benzamil	C13H14ClN7O	Nc1nc(N)c(nc1Cl)C(=O)NC(=N)NCc1ccccc1	KXDROGADUISDGY-UHFFFAOYSA-N	319.750		chebi:37622		cas	2898-76-2;	;lincs	LSM-3945;	;kegg	C13751;	;formula	C13H14ClN7O
chebi:98358				N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-morpholin-4-ylacetamide		ASLPZONUTGKWLH-DYXWJJEUSA-N	435.561	C22H37N5O4	C1CCC(CC1)C2=CN(N=N2)CC[C@H]3CC[C@@H]([C@@H](O3)CO)NC(=O)CN4CCOCC4	InChI=1S/C22H37N5O4/c28-16-21-19(23-22(29)15-26-10-12-30-13-11-26)7-6-18(31-21)8-9-27-14-20(24-25-27)17-4-2-1-3-5-17/h14,17-19,21,28H,1-13,15-16H2,(H,23,29)/t18-,19+,21+/m1/s1		chebi:22475		lincs	LSM-9737;	;formula	C22H37N5O4
chebi:72170				phosphatidylserine O-30:1(1-)		C36H69NO9P	phosphatidylserine(O-30:1)	PS O-30:1	PS(O-30:1)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	690.9081		chebi:68490		formula	C36H69NO9P
chebi:8898				rotenonone		[H][C@@]1(Cc2c(O1)ccc1c2oc2c(c3cc(OC)c(OC)cc3oc2=O)c1=O)C(C)=C	InChI=1S/C23H18O7/c1-10(2)15-8-13-14(28-15)6-5-11-20(24)19-12-7-17(26-3)18(27-4)9-16(12)29-23(25)22(19)30-21(11)13/h5-7,9,15H,1,8H2,2-4H3/t15-/m1/s1	CWZIPBGXMLRVIC-OAHLLOKOSA-N	406.38480	Rotenonone	C23H18O7	(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6,12-dione, 1,2-dihydro-8,9-dimethoxy-2-(1-methylethenyl)-, (R)-	(2R)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2-dihydrochromeno[3,4-b]furo[2,3-h]chromene-6,12-dione				cas	4439-62-7;	;kegg	C10525;	;knapsack	C00002569;	;formula	C23H18O7
chebi:110636				2-methoxy-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		485.577	LMAOWKPBCKGOJC-IXFSTUDKSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3	InChI=1S/C25H35N5O5/c1-17-11-30(12-19-9-26-16-27-10-19)18(2)14-35-22-7-6-20(28-24(31)15-33-4)8-21(22)25(32)29(3)13-23(17)34-5/h6-10,16-18,23H,11-15H2,1-5H3,(H,28,31)/t17-,18+,23-/m0/s1	C25H35N5O5		chebi:24995		lincs	LSM-22081;	;formula	C25H35N5O5
chebi:126075				1-[(1S,2aR,8bR)-1-(hydroxymethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-2-yl]-2-(2-pyridinyl)ethanone		C18H19N3O2	SSAZKPRPAYUHJV-LZLYRXPVSA-N	309.363	InChI=1S/C18H19N3O2/c22-11-16-18-13-6-1-2-7-14(13)20-10-15(18)21(16)17(23)9-12-5-3-4-8-19-12/h1-8,15-16,18,20,22H,9-11H2/t15-,16+,18+/m0/s1	C1[C@H]2[C@H]([C@H](N2C(=O)CC3=CC=CC=N3)CO)C4=CC=CC=C4N1				lincs	LSM-37642;	;formula	C18H19N3O2
chebi:122749				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C26H35N5O4/c1-17-12-31(13-19-10-27-16-28-11-19)18(2)15-35-23-8-7-21(29-25(32)20-5-6-20)9-22(23)26(33)30(3)14-24(17)34-4/h7-11,16-18,20,24H,5-6,12-15H2,1-4H3,(H,29,32)/t17-,18+,24-/m0/s1	SADWOVYOXJOVIV-RHGYRFJNSA-N	C26H35N5O4	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CN=C4	481.588		chebi:24995		lincs	LSM-34192;	;formula	C26H35N5O4
chebi:17344		chebi:1036	chebi:11535	chebi:19496		2-carboxy-cis,cis-muconic acid		OC(=O)\\C=C/C=C(C(O)=O)C(O)=O	(3Z)-buta-1,3-diene-1,1,4-tricarboxylic acid	2-carboxy-cis,cis-muconate	186.11894	2-Carboxy-cis,cis-muconate	InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b3-1-	SLUDRBHRUDRZJZ-IWQZZHSRSA-N	C7H6O6		chebi:27093		kegg	C03666;	;formula	C7H6O6
chebi:112540				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylmethanesulfonamide		C17H31N5O5S	KPZGSTQZFNZEDR-SQWLQELKSA-N	InChI=1S/C17H31N5O5S/c1-13-9-21(14(2)11-23)17(24)6-5-7-22-15(8-18-19-22)12-27-16(13)10-20(3)28(4,25)26/h8,13-14,16,23H,5-7,9-12H2,1-4H3/t13-,14+,16+/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	417.525		chebi:24995		lincs	LSM-23950;	;formula	C17H31N5O5S
chebi:101094				1-[2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-phenoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-3-propan-2-ylurea		491.602	URVFCIGKBRHLNA-ACIOBRDBSA-N	InChI=1S/C24H33N3O6S/c1-17(2)26-24(29)25-15-14-20-10-13-22(23(16-28)33-20)27-34(30,31)21-11-8-19(9-12-21)32-18-6-4-3-5-7-18/h3-9,11-12,17,20,22-23,27-28H,10,13-16H2,1-2H3,(H2,25,26,29)/t20-,22-,23+/m0/s1	CC(C)NC(=O)NCC[C@@H]1CC[C@@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3	C24H33N3O6S		chebi:35618		lincs	LSM-12464;	;formula	C24H33N3O6S
chebi:102097				(5S,6S,9R)-5-methoxy-14-[(2-methoxy-1-oxoethyl)amino]-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	C24H38N4O6	478.583	InChI=1S/C24H38N4O6/c1-15(2)25-24(31)28-11-16(3)21(33-7)12-27(5)23(30)19-9-8-18(26-22(29)14-32-6)10-20(19)34-13-17(28)4/h8-10,15-17,21H,11-14H2,1-7H3,(H,25,31)(H,26,29)/t16-,17+,21+/m0/s1	AOOMHDUDPOWWMY-CSODHUTKSA-N		chebi:24995		lincs	LSM-13457;	;formula	C24H38N4O6
chebi:95304				4-amino-5-bromo-N-[2-(diethylamino)ethyl]-2-methoxybenzamide		CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Br	InChI=1S/C14H22BrN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)	C14H22BrN3O2	GIYAQDDTCWHPPL-UHFFFAOYSA-N	344.247		chebi:22702		lincs	LSM-6656;	;formula	C14H22BrN3O2
chebi:104503				N-[(5R,6S,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3F	JPQILOCSRFKHEV-SRGWNRLKSA-N	485.549	C26H32FN3O5	InChI=1S/C26H32FN3O5/c1-16-13-30(26(33)20-8-6-7-9-22(20)27)17(2)15-35-23-12-19(28-18(3)31)10-11-21(23)25(32)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,31)/t16-,17+,24-/m0/s1		chebi:24995		lincs	LSM-15867;	;formula	C26H32FN3O5
chebi:37551				1-hydroxy-3-methoxyacetone		IHYXTIZGRRSCNF-UHFFFAOYSA-N	monomethylglycerone	104.10452	C4H8O3	COCC(=O)CO	1-hydroxy-3-methoxypropan-2-one	InChI=1S/C4H8O3/c1-7-3-4(6)2-5/h5H,2-3H2,1H3	O-methylglycerone	glycerone monomethyl ether		chebi:17567		cas	89124-41-4;	;beilstein	1743780;	;reaxys	1743780;	;formula	C4H8O3
chebi:101881				LSM-13242		CC(=O)N1[C@H]2CN3C(=CC=C(C3=O)C=CC4=CC=CC=C4)[C@@H]1[C@@H]([C@H]2CO)C(=O)N(C)C	SFMBZXLPYFCTAU-VXSCBNMQSA-N	C24H27N3O4	InChI=1S/C24H27N3O4/c1-15(29)27-20-13-26-19(22(27)21(18(20)14-28)24(31)25(2)3)12-11-17(23(26)30)10-9-16-7-5-4-6-8-16/h4-12,18,20-22,28H,13-14H2,1-3H3/t18-,20-,21+,22+/m0/s1	421.490		chebi:46770		lincs	LSM-13242;	;formula	C24H27N3O4
chebi:111123				1-cyclohexyl-3-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C30H50N4O5	546.743	VUABGABXFJSUSX-KRHPZPPWSA-N	InChI=1S/C30H50N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h14-15,17,21-24,28,35H,6-13,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22+,23-,28+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-22566;	;formula	C30H50N4O5
chebi:28298		chebi:19278	chebi:854		2,2',4,4',5-pentachlorodiphenyl ether		2,2',4,4',5-pentachlorodiphenyl ether	342.433	AVURWLKSFZBANQ-UHFFFAOYSA-N	Clc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1	C12H5Cl5O	2,2',4,4',5-Pentachlorodiphenyl ether	InChI=1S/C12H5Cl5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H		chebi:35618	chebi:23697	chebi:27096		cas	60123-64-0;	;kegg	C11044;	;formula	C12H5Cl5O
chebi:3707				cinerin II		C21H28O5	Cinerin II	InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1	3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethylcyclopropanecarboxylic acid 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester	3-(but-2-enyl)-2-methyl-4-oxocyclopent-2-enyl 2,2-dimethyl-3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclopropanecarboxylate	360.44402	(1S)-3-[(2Z)-but-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate	SHCRDCOTRILILT-WOBDGSLYSA-N	COC(=O)C(\\C)=C\\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\\C=C/C)=C2C)C1(C)C		chebi:39098	chebi:25248		cas	121-20-0;	;beilstein	2178019;	;kegg	C09846;	;knapsack	C00003034;	;formula	C21H28O5
chebi:83192				glycerophosphoinositol trisphosphate		0.00000	[empty]		chebi:35771		formula	
chebi:68124				3S-hydrangenol 4'-O-alpha-L-rhamnopyranoysl-(1->3)-beta-D-glucopyranoside		C27H32O13	KAWWUODRABPWGU-YNZOJGRDSA-N	InChI=1S/C27H32O13/c1-11-19(30)21(32)22(33)26(36-11)40-24-20(31)17(10-28)39-27(23(24)34)37-14-7-5-12(6-8-14)16-9-13-3-2-4-15(29)18(13)25(35)38-16/h2-8,11,16-17,19-24,26-34H,9-10H2,1H3/t11-,16-,17+,19-,20+,21+,22+,23+,24-,26-,27+/m0/s1	564.53520	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](Oc3ccc(cc3)[C@@H]3Cc4cccc(O)c4C(=O)O3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	4-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl]phenyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside				pmid	21650157;	;formula	C27H32O13;	;reaxys	21646965
chebi:47127				5-(4-chloro-5-phenylthiophen-3-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide		5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE	5-(4-chloro-5-phenylthiophen-3-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide	328.79624	C12H9ClN2O3S2				pdbechem	521;	;formula	C12H9ClN2O3S2
chebi:75342				1-oleoylglycerol		1-(9Z-octadecenoyl)-rac-glycerol	1-oleoyl-rac-glycerol	1-(9Z)-octadecenoylglycerol	RZRNAYUHWVFMIP-KTKRTIGZSA-N	C21H40O4	356.53990	2,3-dihydroxypropyl (9Z)-octadec-9-enoate	1-oleoylglycerol	1-monooleoyl-rac-glycerol	2,3-dihydroxypropyl oleate	1-monoolein	CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(O)CO	InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-		chebi:35759		formula	C21H40O4;	;lipid_maps_instance	LMGL01010005;	;cas	111-03-5;	;reaxys	1728977;	;pmid	6269644	11283027	22651926;	;metacyc	CPD-11690
chebi:57896				diisopropyl phosphate(1-)		WZPMZMCZAGFKOC-UHFFFAOYSA-M	diisopropyl phosphate	InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)/p-1	CC(C)OP([O-])(=O)OC(C)C	bis(propan-2-yl) phosphate	C6H14O4P	diisopropyl phosphate anion	181.14670				beilstein	3904787;	;gmelin	2665681;	;formula	C6H14O4P
chebi:124139				N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-1-methyl-4-imidazolesulfonamide		505.632	InChI=1S/C24H35N5O5S/c1-16-10-29(17(2)14-30)24(31)20-9-19(26-35(32,33)23-13-28(4)15-25-23)7-8-21(20)34-22(16)12-27(3)11-18-5-6-18/h7-9,13,15-18,22,26,30H,5-6,10-12,14H2,1-4H3/t16-,17-,22+/m1/s1	C24H35N5O5S	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	KTPUHGRRTQXBGV-YVHKJVDXSA-N		chebi:35358		lincs	LSM-35581;	;formula	C24H35N5O5S
chebi:125606				5-isocyano-2-[[2-(methylaminomethyl)phenyl]thio]aniline		C15H15N3S	DJNFICKJZRKHKZ-UHFFFAOYSA-N	InChI=1S/C15H15N3S/c1-17-10-11-5-3-4-6-14(11)19-15-8-7-12(18-2)9-13(15)16/h3-9,17H,10,16H2,1H3	269.366	CNCC1=CC=CC=C1SC2=C(C=C(C=C2)[N+]#[C-])N		chebi:35683		lincs	LSM-37152;	;formula	C15H15N3S
chebi:48673				beta-D-sorbofuranose		beta-D-sorbofuranose	InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1	180.15588	C6H12O6	RFSUNEUAIZKAJO-JGWLITMVSA-N	OC[C@H]1O[C@](O)(CO)[C@H](O)[C@H]1O		chebi:48670		beilstein	3588375;	;formula	C6H12O6
chebi:120820				1-[6-amino-2,4-dioxo-1-(phenylmethyl)-5-pyrimidinyl]-3-butyl-1-ethylurea		InChI=1S/C18H25N5O3/c1-3-5-11-20-17(25)22(4-2)14-15(19)23(18(26)21-16(14)24)12-13-9-7-6-8-10-13/h6-10H,3-5,11-12,19H2,1-2H3,(H,20,25)(H,21,24,26)	CCCCNC(=O)N(CC)C1=C(N(C(=O)NC1=O)CC2=CC=CC=C2)N	LZWJFQBILOLXMS-UHFFFAOYSA-N	C18H25N5O3	359.423				lincs	LSM-32263;	;formula	C18H25N5O3
chebi:22021				S-(L-isoglutamyl)-L-cysteine		(S,R)-2-amino-4-[S-(2-amino-2-carboxyethyl)thiocarboxy]butanoic acid	S-(L-isoglutamyl)-L-cysteine	gamma-(S-cysteinyl)glutamic acid	(S)-2-amino-5-((R)-2-amino-2-carboxyethyl)thio-5-oxopentanoic acid		chebi:24323		
chebi:69129				latrunculol B		[H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\\C=C/[C@H](OC)[C@@H](O)CC\\C(C)=C/C(=O)O2)O1	OIRNCQGGSINBCB-QFSORZBASA-N	469.59200	C23H35NO7S	InChI=1S/C23H35NO7S/c1-14-4-7-16-11-17(12-23(28,31-16)20-13-32-22(27)24-20)30-21(26)10-15(2)5-8-18(25)19(29-3)9-6-14/h6,9-10,14,16-20,25,28H,4-5,7-8,11-13H2,1-3H3,(H,24,27)/b9-6-,15-10-/t14-,16+,17+,18-,19-,20-,23+/m0/s1	(4R)-4-[(1R,4Z,8S,9S,10Z,12S,15R,17R)-8,17-Dihydroxy-9-methoxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,10-dien-17-yl]-1,3-thiazolidin-2-one		chebi:25106		pmid	22129061;	;formula	C23H35NO7S
chebi:130675				(6R,7R,8R)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C15H19BrN2O2/c1-2-17-7-12-15(10-3-5-11(16)6-4-10)13(9-19)18(12)14(20)8-17/h3-6,12-13,15,19H,2,7-9H2,1H3/t12-,13-,15+/m0/s1	CCN1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br	339.228	C15H19BrN2O2	YPNLXOUGQFNUKR-KCQAQPDRSA-N				lincs	LSM-42224;	;formula	C15H19BrN2O2
chebi:132533				1-O-alkyl-glycero-3-phosphoglycerol(1-)		244.035	C6H13O8PR	*OCC(COP(OCC(CO)O)(=O)[O-])O		chebi:132536		formula	C6H13O8PR
chebi:131938				validoxylamine A 7'-phosphate		InChI=1S/C14H26NO11P/c16-3-5-1-7(11(19)13(21)9(5)17)15-8-2-6(4-26-27(23,24)25)10(18)14(22)12(8)20/h1,6-22H,2-4H2,(H2,23,24,25)/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1	ZKSTYMJGEHZSFH-MBABXGOBSA-N	415.331	[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]methyl dihydrogen phosphate	C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COP(O)(=O)O)O)O)O)N[C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O	C14H26NO11P				metacyc	CPD-18789;	;pmid	22384130	23028689	21766819	22961651;	;formula	C14H26NO11P;	;reaxys	20199462
chebi:64982				2-acyl-sn-glycero-3-phosphate(2-)		2-acyl-sn-glycerol 3-phosphate(2-)	OC[C@H](COP([O-])([O-])=O)OC([*])=O	a 2-acyl-sn-glycerol 3-phosphate	C4H6O7PR	2-acyl-sn-glycerol 3P		chebi:78167	chebi:77589		metacyc	1-Lysophosphatidates;	;formula	C4H6O7PR
chebi:116808				4-[[2-(1-benzotriazolyl)-1-oxoethyl]amino]benzoic acid methyl ester		310.308	VVVHNZQEZTWYFA-UHFFFAOYSA-N	COC(=O)C1=CC=C(C=C1)NC(=O)CN2C3=CC=CC=C3N=N2	InChI=1S/C16H14N4O3/c1-23-16(22)11-6-8-12(9-7-11)17-15(21)10-20-14-5-3-2-4-13(14)18-19-20/h2-9H,10H2,1H3,(H,17,21)	C16H14N4O3		chebi:48470		lincs	LSM-28260;	;formula	C16H14N4O3
chebi:34018				(S)-AMPA		Cc1onc(O)c1CC(N)C(O)=O	(S)-2-Amino-3-(3-hydroxy-5-methyl-4-isoxazolyl)propionic acid	186.166	(S)-AMPA	UUDAMDVQRQNNHZ-UHFFFAOYSA-N	InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)	C7H10N2O4	alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid		chebi:83925		cas	77521-29-0;	;kegg	C13672;	;formula	C7H10N2O4
chebi:73802				1-nitrocyclohexene		1-nitrocyclohexene	C6H9NO2	DJBRXNRKYAWTBL-UHFFFAOYSA-N	InChI=1S/C6H9NO2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2	[O-][N+](=O)C1=CCCCC1	1-Nitrocyclohex-1-ene	127.14120				cas	2562-37-0;	;pdbechem	NYH;	;pmid	15632179	20449486;	;formula	C6H9NO2;	;reaxys	2081350
chebi:47617				4,5,6,7-tetrachloro-2-benzofuran-1(3H)-one		NMWKWBPNKPGATC-UHFFFAOYSA-N	Bayer 96610	C8H2Cl4O2	4,5,6,7-tetrachlorophthalide	Rabcide	4,5,6,7-tetrachloro-1(3H)-isobenzofuranone	InChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2	KF-32	Clc1c2COC(=O)c2c(Cl)c(Cl)c1Cl	271.91200	4,5,6,7-tetrachloro-2-benzofuran-1(3H)-one	fthalide		chebi:26888	chebi:28831	chebi:37581		pesticides	phthalide;	;pdbechem	PHH;	;kegg	C18611;	;formula	C8H2Cl4O2;	;cas	27355-22-2;	;pmid	23313696	18966786	18670728	19218402;	;reaxys	182477
chebi:78832				(5Z,8Z,11Z,13E)-15-HETE(1-)		(5Z,8Z,11Z,13E)-15-hydroxyeicosatetraenoate	C20H31O3	15-HETE(1-)	319.45890	JSFATNQSLKRBCI-USWFWKISSA-M	InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+	(5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate	15-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoate	CCCCCC(O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O	(5Z,8Z,11Z,13E)-15-hydroxyicosatetraenoate		chebi:62937		formula	C20H31O3
chebi:83932				(R,R)-tubulozole		OGPIBXIQNMQSPY-JPYJTQIMSA-N	CCOC(=O)Nc1ccc(SC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1	ethyl [4-({[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamate	508.41700	InChI=1S/C23H23Cl2N3O4S/c1-2-30-22(29)27-17-4-6-19(7-5-17)33-13-18-12-31-23(32-18,14-28-10-9-26-15-28)20-8-3-16(24)11-21(20)25/h3-11,15,18H,2,12-14H2,1H3,(H,27,29)/t18-,23+/m1/s1	C23H23Cl2N3O4S		chebi:83931		reaxys	25782517;	;formula	C23H23Cl2N3O4S
chebi:16402		chebi:22810	chebi:12385	chebi:10409		beta-D-mannosyl decaprenyl phosphate		C56H93O9P	941.308	beta-D-Mannosylphosphodecaprenol	beta-D-mannosylphosphodecaprenol		chebi:26185		kegg	C04150;	;formula	C56H93O9P
chebi:75656				procyanidin B3 3-O-gallate		InChI=1S/C37H30O16/c38-16-9-23(44)29-28(10-16)51-34(14-2-4-19(40)22(43)6-14)36(53-37(50)15-7-25(46)32(49)26(47)8-15)31(29)30-24(45)12-20(41)17-11-27(48)33(52-35(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,27,31,33-34,36,38-49H,11H2/t27-,31-,33+,34+,36-/m0/s1	BXWABJPTCUDBMM-UDGCLMCYSA-N	(+)-catechin-(4alpha->8)-(+)-catechin-3-O-gallate	C37H30O16	(2R,2'R,3S,3'S,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3',5,5',7,7'-pentahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3-yl 3,4,5-trihydroxybenzoate	O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	730.62450		chebi:37576		reaxys	6766651;	;formula	C37H30O16
chebi:57921				N(3')-acetyl-2-deoxystreptamine antibiotic(1+)		N(3')-acetyl-2-deoxystreptamine antibiotic cations	a N(3')-acetyl-2-deoxystreptamine	203.21570	CC(=O)N[C@H]1C[C@@H]([NH3+])[C@H](O[*])[C@@H](O)[C@@H]1O[*]	N(3')-acetyl-2-deoxystreptamine antibiotic cation	C8H15N2O4R2				formula	C8H15N2O4R2
chebi:51255				amoxicillin sodium		InChI=1S/C16H19N3O5S.Na/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1	BYHDFCISJXIVBV-YWUHCJSESA-M	C16H18N3NaO5S	amoxicillin natrium	sodium 6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylate	Ibiamox	[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C([O-])=O	387.38711				beilstein	6050145;	;cas	34642-77-8;	;formula	C16H18N3NaO5S
chebi:116339				4-(1-ethyl-3-indolyl)-3-nitro-4-phenyl-2-butanone		C20H20N2O3	InChI=1S/C20H20N2O3/c1-3-21-13-17(16-11-7-8-12-18(16)21)19(15-9-5-4-6-10-15)20(14(2)23)22(24)25/h4-13,19-20H,3H2,1-2H3	CCN1C=C(C2=CC=CC=C21)C(C3=CC=CC=C3)C(C(=O)C)[N+](=O)[O-]	RSODEXWYNPXOMN-UHFFFAOYSA-N	336.385				lincs	LSM-27793;	;formula	C20H20N2O3
chebi:119643				1-[[(2S,3R)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-fluorophenyl)-1-methylurea		SHPIGGYHGMASQB-QZTZHPFYSA-N	C27H33FN4O4	496.575	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)F)[C@H](C)CO	InChI=1S/C27H33FN4O4/c1-17-14-32(18(2)16-33)26(34)23-11-20(19-7-4-5-8-19)13-29-25(23)36-24(17)15-31(3)27(35)30-22-10-6-9-21(28)12-22/h6-7,9-13,17-18,24,33H,4-5,8,14-16H2,1-3H3,(H,30,35)/t17-,18-,24-/m1/s1				lincs	LSM-31089;	;formula	C27H33FN4O4
chebi:126456				2-(dimethylamino)-1-[(2S,3S)-2-(hydroxymethyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-1-yl]ethanone		InChI=1S/C19H26F3N3O2/c1-23(2)10-16(27)25-15(11-26)17(14-6-4-3-5-7-14)18(25)12-24(13-18)9-8-19(20,21)22/h3-7,15,17,26H,8-13H2,1-2H3/t15-,17+/m1/s1	385.425	CN(C)CC(=O)N1[C@@H]([C@@H](C12CN(C2)CCC(F)(F)F)C3=CC=CC=C3)CO	C19H26F3N3O2	UKUPLVQGLJTKLT-WBVHZDCISA-N				lincs	LSM-38020;	;formula	C19H26F3N3O2
chebi:20440				4-methyl-L-glutamic acid		KRKRAOXTGDJWNI-BKLSDQPFSA-N	C6H11NO4	CC(C[C@H](N)C(O)=O)C(O)=O	InChI=1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/t3?,4-/m0/s1	4-methyl-L-glutamic acid	161.15580		chebi:36164	chebi:83822		kegg	C06234;	;reaxys	2414181;	;formula	C6H11NO4
chebi:77983				1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate(13-)		1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate	HHQOOERQSFJGEP-SLWYWOEDSA-A	OP([O-])(=O)OP([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O	InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4-,5+,6-/m1/s1	C6H7O30P8	806.89900				formula	C6H7O30P8
chebi:61114				N-(4-aminobenzoyl)-L-glutamic acid		p-aminobenzoyl-L-glutamic acid	Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	L-N-(p-aminobenzoyl)glutamic acid	C12H14N2O5	4-aminobenzoylglutamic acid	266.25000	InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1	GADGMZDHLQLZRI-VIFPVBQESA-N	N-(p-aminobenzoyl)glutamic acid	N-(4-aminobenzoyl)-L-glutamic acid		chebi:46761	chebi:35692	chebi:48927		cas	4271-30-1;	;reaxys	2816320;	;formula	C12H14N2O5
chebi:17659		chebi:9802	chebi:27230	chebi:13445	chebi:46402		UDP		C9H14N2O12P2	uridine 5'-(trihydrogen diphosphate)	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	XCCTYIAWTASOJW-XVFCMESISA-N	InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1	404.16126	Uridine 5'-diphosphate	Uridine diphosphate	UDP		chebi:37039	chebi:27232		wikipedia	Uridine_Diphosphate;	;cas	58-98-0;	;kegg	C00015	G10619;	;formula	C9H14N2O12P2;	;beilstein	64707;	;drugbank	DB03435;	;knapsack	C00007313
chebi:96273				4-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C26H29FN4O5S/c1-17-14-31(18(2)16-32)26(33)23-12-20(19-8-10-28-11-9-19)13-29-25(23)36-24(17)15-30(3)37(34,35)22-6-4-21(27)5-7-22/h4-13,17-18,24,32H,14-16H2,1-3H3/t17-,18+,24-/m1/s1	C26H29FN4O5S	OLGOXCLKPVLFFW-NXMSCROESA-N	528.598	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO				lincs	LSM-7652;	;formula	C26H29FN4O5S
chebi:70988				N-monoacetylalkane-alpha,omega-diamine(1+)		N-monoacetylalkane-alpha,omega-diamine cation	N-acetyldiamine(1+)	(CH2)n.C4H11N2O	N-acetyldiamine cation				formula	(CH2)n.C4H11N2O
chebi:119032				2-cyclopropyl-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]acetamide		C1CC1CC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC=C(C=C3)C4=CC=CC=C4	434.528	C26H30N2O4	RLBPWNWBWPNMOA-VXNXHJTFSA-N	InChI=1S/C26H30N2O4/c29-17-24-23(28-26(31)14-18-6-7-18)13-12-22(32-24)15-25(30)27-16-19-8-10-21(11-9-19)20-4-2-1-3-5-20/h1-5,8-13,18,22-24,29H,6-7,14-17H2,(H,27,30)(H,28,31)/t22-,23+,24-/m0/s1				lincs	LSM-30481;	;formula	C26H30N2O4
chebi:82603				zofenoprilat arginine		C21H33N5O5S2	(2S)-2-azaniumyl-5-{[ammonio(imino)methyl]amino}pentanoate (2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carboxylate	499.64700	InChI=1S/C15H19NO3S2.C6H14N4O2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11;7-4(5(11)12)2-1-3-10-6(8)9/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t10-,12+,13+;4-/m10/s1	SQ 26703	(4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-(phenylsulfanyl)-L-proline--L-arginine (1/1)	OSKWTWSFSUAPKP-KQUFBQNASA-N	N[C@@H](CCCNC(N)=N)C(O)=O.C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc1ccccc1				wikipedia	Zofenoprilat;	;cas	81872-09-5;	;kegg	D03776;	;reaxys	6468634;	;formula	C21H33N5O5S2
chebi:95692				N-[[(4S,5R)-8-[2-(4-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)F)O[C@H]1CN(C)C(=O)C)[C@H](C)CO	C25H29FN2O5S	AHLJWBISIVXZIU-RHGYRFJNSA-N	InChI=1S/C25H29FN2O5S/c1-17-14-28(18(2)16-29)34(31,32)25-12-9-21(6-5-20-7-10-22(26)11-8-20)13-23(25)33-24(17)15-27(4)19(3)30/h7-13,17-18,24,29H,14-16H2,1-4H3/t17-,18+,24-/m0/s1	488.574				lincs	LSM-7071;	;formula	C25H29FN2O5S
chebi:32368				undecanoic acid		undecoic acid	ZDPHROOEEOARMN-UHFFFAOYSA-N	CH3-[CH2]9-COOH	Undekansaeure	n-undecylic acid	CCCCCCCCCCC(O)=O	UDA	hendecanoic acid	n-undecanoic acid	Hendecanoic acid	1-decanecarboxylic acid	undecylic acid	C11H22O2	InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)	undecanoic acid	186.29120	n-undecoic acid		chebi:39418	chebi:59554		wikipedia	Undecylic_acid;	;beilstein	1759287;	;pdbechem	11A;	;kegg	C17715;	;hmdb	HMDB00947;	;gmelin	102992;	;formula	C11H22O2;	;lipid_maps_instance	LMFA01010011;	;cas	112-37-8;	;reaxys	1759287;	;pmid	1739406	18516670	16332663
chebi:82236				Chlorfenprop-methyl		YJKIALIXRCSISK-UHFFFAOYSA-N	InChI=1S/C10H10Cl2O2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6H2,1H3	233.09100	COC(=O)C(Cl)Cc1ccc(Cl)cc1	C10H10Cl2O2				cas	14437-17-3;	;kegg	C19115;	;formula	C10H10Cl2O2
chebi:115181				1-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		C22H36N4O4	InChI=1S/C22H36N4O4/c1-7-10-23-22(28)24-17-8-9-19-18(11-17)21(27)26(5)13-20(29-6)15(2)12-25(4)16(3)14-30-19/h8-9,11,15-16,20H,7,10,12-14H2,1-6H3,(H2,23,24,28)/t15-,16+,20-/m1/s1	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C)C	420.546	PRQHOYZGRSXLAM-GQIGUUNPSA-N		chebi:24995		lincs	LSM-26641;	;formula	C22H36N4O4
chebi:65573				candelalide C		InChI=1S/C28H42O5/c1-16-9-10-21-27(6,13-12-23-28(21,7)14-11-22(33-23)26(4,5)30)20(16)15-19-24(29)17(2)18(3)32-25(19)31-8/h20-23,30H,1,9-15H2,2-8H3/t20-,21-,22-,23-,27-,28+/m1/s1	JFVQSDWMRIDOHK-RFHSWFGCSA-N	458.63010	3-{[(3R,4aR,6aR,7R,10aR,10bS)-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-8-methylidenedodecahydro-1H-benzo[f]chromen-7-yl]methyl}-2-methoxy-5,6-dimethyl-4H-pyran-4-one	C28H42O5	[H][C@@]12CC[C@]3(C)[C@H](Cc4c(OC)oc(C)c(C)c4=O)C(=C)CC[C@@]3([H])[C@]1(C)CC[C@@H](O2)C(C)(C)O		chebi:26878	chebi:37407	chebi:131906		pmid	19191240	11430046;	;formula	C28H42O5;	;reaxys	8738976
chebi:111046				N-[[(3R,9S,10S)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		OQPYQZIBKYAWRE-MQBJWECPSA-N	C35H50N4O6	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h13-18,20,24-27,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26+,32+/m0/s1	622.796		chebi:24995		lincs	LSM-22489;	;formula	C35H50N4O6
chebi:43864				(2S)-2-amino-4-(methylsulfanyl)-1-(1,3-thiazol-2-yl)butane-1,1-diol		InChI=1S/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3/t6-/m0/s1	234.34104	[H]OC(O[H])(c1nc([H])c([H])s1)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H]	(2S)-2-amino-4-(methylsulfanyl)-1-(1,3-thiazol-2-yl)butane-1,1-diol	NPPGNJAWTLSRQG-LURJTMIESA-N	C8H14N2O2S2	(2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUTANE-1,1-DIOL				pdbechem	M3C;	;formula	C8H14N2O2S2
chebi:103377				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		596.759	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24+,25+,30-/m0/s1	C33H48N4O6	JZEVKSWSVNZKOH-RPQPUBLWSA-N		chebi:24995		lincs	LSM-14721;	;formula	C33H48N4O6
chebi:122578				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C28H38N4O4	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=N4	494.627	DKSPUDZDLBRLRD-OUDXUNEISA-N	InChI=1S/C28H38N4O4/c1-19-15-32(16-23-10-5-6-13-29-23)20(2)18-36-25-12-11-22(30-27(33)21-8-7-9-21)14-24(25)28(34)31(3)17-26(19)35-4/h5-6,10-14,19-21,26H,7-9,15-18H2,1-4H3,(H,30,33)/t19-,20+,26+/m0/s1		chebi:24995		lincs	LSM-34021;	;formula	C28H38N4O4
chebi:66950				olivetolate		olivetolate	223.24510	allazetolcarboxylate	InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)/p-1	CCCCCc1cc(O)cc(O)c1C([O-])=O	2,4-dihydroxy-6-pentylbenzoate	olivetolcarboxylic acid anion	C12H15O4	SXFKFRRXJUJGSS-UHFFFAOYSA-M		chebi:35757		metacyc	CPD-7165;	;formula	C12H15O4
chebi:85029				tridecanoyl-CoA		3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(tridecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)	C34H60N7O17P3S	tridecanoyl-coenzyme A	TZKUYUHMJHEXOQ-QYIUPXBKSA-N	CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	963.86300	InChI=1S/C34H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-25(43)62-18-17-36-24(42)15-16-37-32(46)29(45)34(2,3)20-55-61(52,53)58-60(50,51)54-19-23-28(57-59(47,48)49)27(44)33(56-23)41-22-40-26-30(35)38-21-39-31(26)41/h21-23,27-29,33,44-45H,4-20H2,1-3H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t23-,27-,28-,29+,33-/m1/s1		chebi:33184	chebi:85348		hmdb	HMDB13109;	;reaxys	23144243;	;formula	C34H60N7O17P3S
chebi:59147				3-[(4-methoxyphenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone		InChI=1S/C14H18O6S/c1-14(2)8-10(13(15)20-14)9-19-21(16,17)12-6-4-11(18-3)5-7-12/h4-7,10H,8-9H2,1-3H3	COc1ccc(cc1)S(=O)(=O)OCC1CC(C)(C)OC1=O	(5,5-dimethyl-2-oxotetrahydro-3-furanyl)methyl 4-methoxybenzenesulfonate	(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-methoxybenzenesulfonate	314.35400	(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methoxybenzene-1-sulfonate	3-[[[(4-methoxyphenyl)sulfonyl]oxy]methyl]-5,5-dimethyldihydro-2(3H)-furanone	3-(4-methoxybenzenesulfonyloxy)methyl-5,5-dimethylbutyrolactone	WLMYUNFAKDPFPM-UHFFFAOYSA-N	C14H18O6S		chebi:38094	chebi:22950		pmid	8075361	8075360;	;formula	C14H18O6S
chebi:10129				Zwittergent 3-14		CCCCCCCCCCCCCC[N+](C)(C)CCCS([O-])(=O)=O	BHATUINFZWUDIX-UHFFFAOYSA-N	Zwittergent 3-14	363.601	C19H41NO3S	InChI=1S/C19H41NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20(2,3)18-16-19-24(21,22)23/h4-19H2,1-3H3		chebi:33551		cas	14933-09-6;	;kegg	C11216;	;formula	C19H41NO3S
chebi:73648				Pro-Ser		L-prolyl-L-serine	prolylserine	InChI=1S/C8H14N2O4/c11-4-6(8(13)14)10-7(12)5-2-1-3-9-5/h5-6,9,11H,1-4H2,(H,10,12)(H,13,14)/t5-,6-/m0/s1	P-S	OC[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O	AFWBWPCXSWUCLB-WDSKDSINSA-N	PS	202.20780	C8H14N2O4	L-Pro-L-Ser		chebi:46761		hmdb	HMDB29026;	;reaxys	15477;	;formula	C8H14N2O4
chebi:49858		chebi:37236	chebi:49857		tetraoxorhenate(1-)		250.20460	[ReO4](-)	O4Re	tetraoxorhenate(VII)	perrhenate	PERRHENATE	WPWXHJFQOFOBAC-UHFFFAOYSA-N	InChI=1S/4O.Re/q;;;-1;	tetraoxidorhenate(1-)	ReO4(-)	[O-][Re](=O)(=O)=O	tetraoxorhenate(1-)				cas	14333-24-5;	;pdbechem	REO;	;gmelin	2542;	;formula	250.20460	O4Re;	;molbase	118
chebi:94387				7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid methyl ester		OJLOPKGSLYJEMD-LNQMSSPSSA-N	CCCCC(C)(CC=C[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)O)O	C22H38O5	382.535	InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/t17-,18-,20-,22?/m1/s1		chebi:26347		lincs	LSM-5066;	;formula	C22H38O5
chebi:103645				1-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		C33H49N5O6	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3	GBDHSNMZLIRBLK-XZSZPMDUSA-N	611.773	InChI=1S/C33H49N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,39H,10-12,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24-,25-,30-/m0/s1		chebi:24995		lincs	LSM-14989;	;formula	C33H49N5O6
chebi:91967				6-[4-methoxy-3-(3-oxolanyloxy)phenyl]-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine		InChI=1S/C22H22N4O4S/c1-27-18-6-4-3-5-16(18)21-23-24-22-26(21)25-17(13-31-22)14-7-8-19(28-2)20(11-14)30-15-9-10-29-12-15/h3-8,11,15H,9-10,12-13H2,1-2H3	COC1=C(C=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CC=C4OC)OC5CCOC5	438.501	C22H22N4O4S	KQYOTSLVCDQZMU-UHFFFAOYSA-N				lincs	LSM-1921;	;formula	C22H22N4O4S
chebi:97189				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		SOARVSRWKWCBLL-RAKJYXHLSA-N	CN1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5	InChI=1S/C24H33N3O5/c1-26-7-9-27(10-8-26)22(29)13-17-12-19-18-11-16(25-24(30)15-3-2-4-15)5-6-20(18)32-23(19)21(14-28)31-17/h5-6,11,15,17,19,21,23,28H,2-4,7-10,12-14H2,1H3,(H,25,30)/t17-,19-,21-,23+/m0/s1	443.537	C24H33N3O5				lincs	LSM-8568;	;formula	C24H33N3O5
chebi:84379				2-hydroxypentacosenoate		OC([*])C([O-])=O	2-OH-C25:1(1-)	395.6389	C2547O3	2-hydroxypentacosenoate		chebi:131870	chebi:76176	chebi:58950		formula	C2547O3
chebi:71276				alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		N-acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-glucosamine	QKUOCJMMCKELLD-XMLPSIQJSA-N	InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)18(9(4-26)36-20(11)35)40-22-17(34)16(33)19(10(5-27)38-22)39-21-12(24-7(2)29)14(31)13(30)8(3-25)37-21/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22+/m1/s1	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O	GlcNAca1-4Galb1-4GlcNAcb	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc	586.54090	GlcNAcalpha1-4Galbeta1-4GlcNAcbeta	C22H38N2O16				pmid	19443021;	;formula	C22H38N2O16
chebi:128877				[(1S)-7-methoxy-1'-(4-methylphenyl)sulfonyl-2-(phenylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		AMSIYSNHXHLWOA-AREMUKBSSA-N	CC1=CC=C(C=C1)S(=O)(=O)N2CC3(C2)CN([C@@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)CC6=CC=CC=C6	517.641	C29H31N3O4S	InChI=1S/C29H31N3O4S/c1-20-8-11-23(12-9-20)37(34,35)32-18-29(19-32)17-31(15-21-6-4-3-5-7-21)26(16-33)28-27(29)24-13-10-22(36-2)14-25(24)30-28/h3-14,26,30,33H,15-19H2,1-2H3/t26-/m1/s1				lincs	LSM-40429;	;formula	C29H31N3O4S
chebi:129523				N-(2-aminophenyl)-4-[[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-[4-(2-thiazolyl)phenyl]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		UIWHTZIAIXNFGN-XUKQSAIQSA-N	C40H42N6O5S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@H]1CN(C)CC5=CC=C(C=C5)C(=O)NC6=CC=CC=C6N)[C@H](C)CO	InChI=1S/C40H42N6O5S/c1-25-21-46(26(2)24-47)40(50)31-7-6-10-34(44-38(49)29-15-17-30(18-16-29)39-42-19-20-52-39)36(31)51-35(25)23-45(3)22-27-11-13-28(14-12-27)37(48)43-33-9-5-4-8-32(33)41/h4-20,25-26,35,47H,21-24,41H2,1-3H3,(H,43,48)(H,44,49)/t25-,26+,35-/m0/s1	718.866		chebi:22702		lincs	LSM-41074;	;formula	C40H42N6O5S
chebi:15352		chebi:22196		1-O-acetyl-beta-maltose		6-O-Acetyl-alpha-D-glucopyranosyl-(1->4)-D-glucose	InChI=1S/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14-/m1/s1	1-O-acetyl-4-O-alpha-D-glucopyranosyl-beta-D-glucopyranose	QBQSGZSHVKFNMZ-FDVDPPCYSA-N	CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	1-O-acetyl-beta-maltose	alpha-D-glucopyranosyl-(1->4)-1-O-acetyl-beta-D-glucopyranose	384.33316	C14H24O12		chebi:13714		kegg	G10592	C02130;	;formula	C14H24O12
chebi:69009				3-oxo-24,25,26,27-tetranortirucall-7-ene-23(21)-lactone		InChI=1S/C26H38O3/c1-23(2)20-7-6-19-18(24(20,3)11-10-21(23)27)9-13-25(4)17(8-12-26(19,25)5)16-14-22(28)29-15-16/h6,16-18,20H,7-15H2,1-5H3/t16-,17+,18+,20+,24-,25+,26-/m1/s1	(5alpha,13alpha,17alpha,20S)-4,4,14-Trimethyl-3-oxocard-7-enolide	C26H38O3	BWKLKUMHNBYPDA-APSMHXCZSA-N	[H][C@@]1(COC(=O)C1)[C@]1([H])CC[C@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@@]12C	398.57810		chebi:26766		chemspider	26636632;	;pmid	21954912;	;formula	C26H38O3
chebi:89007				3-Methylthiophene		Poly(3-methylthiophene)	P3MT	3-Thiotolene	3-methylthiophene	C5H6S	beta-Methylthiophene	b-Thiotolene	QENGPZGAWFQWCZ-UHFFFAOYSA-N	Methyl-3-thiophene	Thiophene, 3-methyl-, homopolymer	3-Methyl-Thiophene	98.167	CC=1C=CSC1	InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3				cas	616-44-4;	;hmdb	HMDB33119;	;pmid	17314143;	;formula	C5H6S
chebi:27237				uridine phosphate		uridine phosphates		chebi:27242		formula	
chebi:94348				LSM-5004		CCC(C)N1CCC2(CC1)NC3=C4C(=O)C5=C(C(=C6C(=C5C3=N2)C(=O)[C@](O6)(OC=C[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](C=CC=C(C(=O)N4)C)C)O)C)O)C)OC(=O)C)C)OC)C)C)O	InChI=1S/C46H62N4O11/c1-12-24(4)50-19-17-46(18-20-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-21-16-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)22(2)14-13-15-23(3)44(57)47-36(40(32)55)35(34)49-46/h13-16,21-22,24-27,30,37-38,41,49,52-54H,12,17-20H2,1-11H3,(H,47,57)/t22-,24?,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1	C46H62N4O11	847.006	KTYFUEQGJABZDI-OUQGXSTASA-N		chebi:24995		lincs	LSM-5004;	;formula	C46H62N4O11
chebi:62768				bis(beta-D-glucosyl) crocetin		QBZWPZHDUZGTLS-IIDMIUPYSA-N	C32H44O14	InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(41)45-31-27(39)25(37)23(35)21(15-33)43-31)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(40)26(38)24(36)22(16-34)44-32/h5-14,21-28,31-40H,15-16H2,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31+,32+/m1/s1	bis(beta-D-glucosyl) crocetin	dicrocin	CC(\\C=C\\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(C)/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	all-trans-crocetin di(beta-D-glucosyl) ester	652.68340	trans-crocetin di(beta-D-glucosyl) ester	crocetin di(beta-D-glucopyranosyl) ester	bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate		chebi:22798		metacyc	CPD-8667;	;hmdb	HMDB02353;	;reaxys	7788081;	;formula	C32H44O14;	;pmid	15605174
chebi:89452				PC(18:3(9Z,12Z,15Z)/20:3(5Z,8Z,11Z))		Lecithin	GPCho(18:3n3/20:3n9)	PC(18:3w3/20:3w9)	PC(38:6)	PC aa C38:6	Phosphatidylcholine(18:3n3/20:3n9)	GPCho(18:3/20:3)	806.105	1-a-Linolenoyl-2-meadoyl-sn-glycero-3-phosphocholine	PC(18:3n3/20:3n9)	InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-22,24-25,27,31,33,44H,6-8,10,12-14,16,18-19,23,26,28-30,32,34-43H2,1-5H3/b11-9-,17-15-,22-20-,24-21-,27-25-,33-31-/t44-/m1/s1	C46H80NO8P	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(18:3w3/20:3w9)	Phosphatidylcholine(18:3/20:3)	STOQKWQLRLMJRQ-MAGOUTJKSA-N	PC(18:3/20:3)	Phosphatidylcholine(38:6)	GPCho(38:6)	Phosphatidylcholine(18:3w3/20:3w9)	(2-{[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	1-alpha-Linolenoyl-2-meadoyl-sn-glycero-3-phosphocholine		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08211;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H80NO8P;	;pmid	24023812
chebi:92411				6-(3,5-dimethyl-4-isoxazolyl)-N-[(3-methoxyphenyl)methyl]-4-quinazolinamine		LKLZFZUCOQKQKM-UHFFFAOYSA-N	CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N=CN=C3NCC4=CC(=CC=C4)OC	C21H20N4O2	360.410	InChI=1S/C21H20N4O2/c1-13-20(14(2)27-25-13)16-7-8-19-18(10-16)21(24-12-23-19)22-11-15-5-4-6-17(9-15)26-3/h4-10,12H,11H2,1-3H3,(H,22,23,24)				lincs	LSM-2510;	;formula	C21H20N4O2
chebi:78282				2-hydroxy-7-methoxy-5-methyl-1-naphthoate		LYGUXQMPYLCEGL-UHFFFAOYSA-M	C13H11O4	InChI=1S/C13H12O4/c1-7-5-8(17-2)6-10-9(7)3-4-11(14)12(10)13(15)16/h3-6,14H,1-2H3,(H,15,16)/p-1	COc1cc(C)c2ccc(O)c(C([O-])=O)c2c1	2-hydroxy-7-methoxy-5-methyl-1-naphthoate	231.22460		chebi:25482		metacyc	CPD-16519;	;formula	C13H11O4;	;pmid	18387946
chebi:99655				(2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-[4-(3-pyridinyl)phenyl]-2-azetidinecarbonitrile		337.373	NONDGOMIDWLUNU-YQVWRLOYSA-N	COCC(=O)N1[C@@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CN=CC=C3)CO	C19H19N3O3	InChI=1S/C19H19N3O3/c1-25-12-18(24)22-16(9-20)19(17(22)11-23)14-6-4-13(5-7-14)15-3-2-8-21-10-15/h2-8,10,16-17,19,23H,11-12H2,1H3/t16-,17+,19+/m0/s1				lincs	LSM-11034;	;formula	C19H19N3O3
chebi:62941				glycosylceramide		glycosylceramides		chebi:17761		formula	
chebi:16141		chebi:15286	chebi:15285	chebi:9864		undecaprenyl dihydrogen phosphate		Undecaprenyl phosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(O)=O	C55H91O4P	InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+	847.28240	UFPHFKCTOZIAFY-RDQGWRCRSA-N	(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl dihydrogen phosphate		chebi:27193		cas	25126-51-6;	;kegg	C00348;	;knapsack	C00019557;	;formula	C55H91O4P
chebi:85575				3,17-dihydroxy-9,10-seconandrost-1,3,5(10)-triene-9-one		3,17-dihydroxy-9,10-seconandrost-1,3,5(10)-triene-9-one	(8xi)-3,17-dihydroxy-9,10-secoandrosta-1,3,5(10)-trien-9-one	Cc1ccc(O)cc1CCC1[C@@H]2CCC(O)[C@@]2(C)CCC1=O	KNUPPCXYOSQLJL-JZRYZNKLSA-N	302.40790	InChI=1S/C19H26O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,18,20,22H,4,6-10H2,1-2H3/t15?,16-,18?,19-/m0/s1	C19H26O3		chebi:3992		pmid	20448045;	;formula	C19H26O3
chebi:2710				androst-5-ene-3beta,17beta-diol		Androst-5-ene-3beta,17beta-diol	290.44030	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1	Androstenediol	3beta,17beta-Dihydroxy-5-androstene	androst-5-ene-3beta,17beta-diol	3beta,17beta-Dihydroxyandrost-5-ene	(3beta,17beta)-androst-5-ene-3,17-diol	hermaphrodiol	C19H30O2	QADHLRWLCPCEKT-LOVVWNRFSA-N	androst-5-enediol	androst-5-en-3beta,17beta-diol	[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]		chebi:36836		cas	521-17-5;	;kegg	D00179	C04295;	;pmid	10438974;	;formula	C19H30O2;	;lipid_maps_instance	LMST02020005
chebi:96005				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide		PKTOTAWSKYPRKJ-ZJOUEHCJSA-N	C23H35N5O5S	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)[C@@H](C)CO	493.621	InChI=1S/C23H35N5O5S/c1-17-8-5-6-9-22(17)34(31,32)26(4)14-21-18(2)13-27(19(3)15-29)23(30)10-7-11-28-20(16-33-21)12-24-25-28/h5-6,8-9,12,18-19,21,29H,7,10-11,13-16H2,1-4H3/t18-,19-,21-/m0/s1		chebi:24995		lincs	LSM-7384;	;formula	C23H35N5O5S
chebi:59206				(R)-carprofen		(R)-(-)-carprofen	(-)-carprofen	C15H12ClNO2	InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/t8-/m1/s1	(R)-6-chloro-alpha-methylcarbazole-2-acetic acid	(R)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid	(2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid	PUXBGTOOZJQSKH-MRVPVSSYSA-N	273.71400	(R)-2-(6-chloro-9H-carbazol-2-yl)-propionic acid	C[C@@H](C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21		chebi:364453		beilstein	6571974;	;reaxys	6571974;	;formula	C15H12ClNO2
chebi:118161				1-(4-fluorophenyl)-3-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]urea		C1C[C@@H]([C@@H](O[C@H]1CC(=O)N2CCOCC2)CO)NC(=O)NC3=CC=C(C=C3)F	C19H26FN3O5	InChI=1S/C19H26FN3O5/c20-13-1-3-14(4-2-13)21-19(26)22-16-6-5-15(28-17(16)12-24)11-18(25)23-7-9-27-10-8-23/h1-4,15-17,24H,5-12H2,(H2,21,22,26)/t15-,16+,17+/m1/s1	SFXBWBNLRUAJJR-IKGGRYGDSA-N	395.426				lincs	LSM-29610;	;formula	C19H26FN3O5
chebi:69097				kanzonol P		InChI=1S/C22H24O5/c1-12(2)5-7-15-17(24-3)10-19-20(21(15)25-4)22-16(11-26-19)14-8-6-13(23)9-18(14)27-22/h5-6,8-10,16,22-23H,7,11H2,1-4H3/t16-,22+/m0/s1	368.42300	(6aR,11aR)-1,3-dimethoxy-2-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol	(6aR,11aR)-9-hydroxy-1,3-dimethoxy-2-prenhylpterocarpan	COc1cc2OC[C@@H]3[C@@H](Oc4cc(O)ccc34)c2c(OC)c1CC=C(C)C	ZCGOJWAIXQAUMW-KSFYIVLOSA-N	C22H24O5	9-hydroxy-1,3-dimethoxy-2-prenylpterocarpan		chebi:35618		hmdb	HMDB41193;	;pmid	22074222;	;formula	C22H24O5;	;reaxys	6827560
chebi:53107				aflatoxin B1 dialdehyde		MTRNKJQPSSVUEH-UHFFFAOYSA-N	2-hydroxy-3-(7-hydroxy-9-methoxy-3,4-dioxo-1,4-dihydro-3H-furo[3,4-c]chromen-6-yl)succinaldehyde	InChI=1S/C16H12O9/c1-23-10-2-8(19)11(6(3-17)9(20)4-18)14-12(10)7-5-24-15(21)13(7)16(22)25-14/h2-4,6,9,19-20H,5H2,1H3	C16H12O9	[H]C(=O)C(O)C(C([H])=O)c1c(O)cc(OC)c2c3COC(=O)c3c(=O)oc12	348.26110		chebi:38124		pmid	11409944;	;formula	C16H12O9
chebi:123389				2-(1-benzimidazolylmethyl)-5-[(4-chlorophenyl)methylthio]-1,3,4-oxadiazole		InChI=1S/C17H13ClN4OS/c18-13-7-5-12(6-8-13)10-24-17-21-20-16(23-17)9-22-11-19-14-3-1-2-4-15(14)22/h1-8,11H,9-10H2	C17H13ClN4OS	C1=CC=C2C(=C1)N=CN2CC3=NN=C(O3)SCC4=CC=C(C=C4)Cl	WKLPJFOCHXMHHO-UHFFFAOYSA-N	356.831				lincs	LSM-34831;	;formula	C17H13ClN4OS
chebi:43885				1-(3-mercapto-2-methylpropionyl)pyrrolidine-2-carboxylic acid		1-[(2S)-2-methyl-3-sulfanylpropanoyl]-D-proline	217.28634	FAKRSMQSSFJEIM-BQBZGAKWSA-N	[H]OC(=O)[C@@]1([H])N(C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])S[H])C([H])([H])C([H])([H])C1([H])[H]	1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXYLIC ACID	InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7-/m0/s1	C9H15NO3S		chebi:46701		pdbechem	MCO;	;formula	C9H15NO3S
chebi:106284				LSM-17645		502.625	C26H34N2O6S	InChI=1S/C26H34N2O6S/c1-5-6-20-9-12-25-23(13-20)34-24(18(2)14-28(19(3)17-29)35(25,32)33)16-27(4)15-21-7-10-22(11-8-21)26(30)31/h5-13,18-19,24,29H,14-17H2,1-4H3,(H,30,31)/t18-,19-,24+/m1/s1	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)CC3=CC=C(C=C3)C(=O)O)C)[C@H](C)CO	HCERARMSZYIAOP-IECBHUPTSA-N		chebi:22723		lincs	LSM-17645;	;formula	C26H34N2O6S
chebi:80685				Deoxypumiloside		OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(Cc5cc6ccccc6nc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O	496.50910	BNDDTTIRGZIQSE-ZEZHKYRDSA-N	C26H28N2O8	InChI=1S/C26H28N2O8/c1-2-14-15-8-18-20-13(7-12-5-3-4-6-17(12)27-20)9-28(18)24(33)16(15)11-34-25(14)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-7,11,14-15,18-19,21-23,25-26,29-32H,1,8-10H2/t14-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1				kegg	C16725;	;formula	C26H28N2O8
chebi:9003				salicin 6-phosphate		366.25772	2-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucopyranoside	C13H19O10P	InChI=1S/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/t9-,10-,11+,12-,13-/m1/s1	FSJKOMDYZYBBLV-UJPOAAIJSA-N	Salicin 6-phosphate	Salicin-6P	OCc1ccccc1O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O				kegg	C06188;	;metacyc	CPD-1181;	;formula	C13H19O10P
chebi:39631				pentaethylene glycol		HO[CH2CH2O]5H	3,6,9,12-tetraoxatetradecane-1,14-diol	InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2	238.27808	C10H22O6	OCCOCCOCCOCCOCCO	PENTAETHYLENE GLYCOL	JLFNLZLINWHATN-UHFFFAOYSA-N		chebi:46793		cas	4792-15-8;	;beilstein	1635593;	;pdbechem	1PE;	;gmelin	722135;	;formula	C10H22O6
chebi:112437				5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine		NDQNAVGOMKWUFE-UHFFFAOYSA-N	148.165	CC1=CC(=NC2=NN=CN12)C	C7H8N4	InChI=1S/C7H8N4/c1-5-3-6(2)11-4-8-10-7(11)9-5/h3-4H,1-2H3				lincs	LSM-23849;	;formula	C7H8N4
chebi:104855				N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		C29H42FN3O6S	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C	InChI=1S/C29H42FN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21+,22-,28-/m1/s1	KDWFAOIYLGHTDK-BUUPBASBSA-N	579.726		chebi:24995		lincs	LSM-16218;	;formula	C29H42FN3O6S
chebi:93403				3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl]-1H-benzimidazol-2-one		381.444	C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F	C22H24FN3O2	InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)	FEBOTPHFXYHVPL-UHFFFAOYSA-N		chebi:76224		lincs	LSM-3792;	;formula	C22H24FN3O2
chebi:123293				1-prop-2-enyl-5-[1-(3-pyridinylmethylamino)ethylidene]-1,3-diazinane-2,4,6-trione		C15H16N4O3	InChI=1S/C15H16N4O3/c1-3-7-19-14(21)12(13(20)18-15(19)22)10(2)17-9-11-5-4-6-16-8-11/h3-6,8,17H,1,7,9H2,2H3,(H,18,20,22)	CC(=C1C(=O)NC(=O)N(C1=O)CC=C)NCC2=CN=CC=C2	FAOGPNQOIVOTRS-UHFFFAOYSA-N	300.313				lincs	LSM-34735;	;formula	C15H16N4O3
chebi:116786				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,5-dimethyl-1-pyrazolyl)benzamide		CC1=CC(=NN1C2=CC=C(C=C2)C(=O)NC3=CC4=C(C=C3)OCCO4)C	C20H19N3O3	InChI=1S/C20H19N3O3/c1-13-11-14(2)23(22-13)17-6-3-15(4-7-17)20(24)21-16-5-8-18-19(12-16)26-10-9-25-18/h3-8,11-12H,9-10H2,1-2H3,(H,21,24)	349.384	IGBVPGOCCRFKOF-UHFFFAOYSA-N				lincs	LSM-28238;	;formula	C20H19N3O3
chebi:69064				Glionitrin B		CS[C@]1(CO)N(C)C(=O)[C@]2(Cc3ccc(cc3N2C1=O)[N+]([O-])=O)SC	QPNKLYVDVCPJLD-GJZGRUSLSA-N	3S,10aS-dithiomethylglionitrin A	InChI=1S/C15H17N3O5S2/c1-16-12(20)14(24-2)7-9-4-5-10(18(22)23)6-11(9)17(14)13(21)15(16,8-19)25-3/h4-6,19H,7-8H2,1-3H3/t14-,15-/m0/s1	383.44300	C15H17N3O5S2	(3S,10aS)-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-7-nitro-10H-pyrazino[1,2-a]indole-1,4-dione		chebi:46867		pmid	21954885;	;formula	C15H17N3O5S2
chebi:71040				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	Galb1-4GlcNAcb1-2Mana1-6Manb1-4GlcNAcb1-4GlcNAc	C42H71N3O31	InChI=1S/C42H71N3O31/c1-10(51)43-19-25(57)33(15(6-48)67-37(19)65)73-38-20(44-11(2)52)26(58)35(16(7-49)70-38)75-41-32(64)29(61)24(56)18(72-41)9-66-42-36(30(62)23(55)14(5-47)69-42)76-39-21(45-12(3)53)27(59)34(17(8-50)71-39)74-40-31(63)28(60)22(54)13(4-46)68-40/h13-42,46-50,54-65H,4-9H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30+,31-,32+,33-,34-,35-,36+,37?,38+,39+,40+,41+,42+/m1/s1	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	Galbeta1-4GlcNAcbeta1-2Manalpha1-6Manbeta1-4GlcNAcbeta1-4GlcNAc	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc	1114.01460	PZFWYOPBAQHGPV-HLGGQBTFSA-N				pmid	19443021	25568069;	;formula	C42H71N3O31
chebi:59995				1-(4-sulfophenyl)-3-carboxy-4-amino-5-oxopyrazole		4-amino-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylic acid	299.26000	SCAOP	InChI=1S/C10H9N3O6S/c11-7-8(10(15)16)12-13(9(7)14)5-1-3-6(4-2-5)20(17,18)19/h1-4,7H,11H2,(H,15,16)(H,17,18,19)	VBKMDGXBOWYWHE-UHFFFAOYSA-N	NC1C(=O)N(N=C1C(O)=O)c1ccc(cc1)S(O)(=O)=O	C10H9N3O6S	4-Amino-5-oxo-1-(p-sulphophenyl)-2-pyrazoline-3-carboxylic acid		chebi:33709	chebi:29214	chebi:25384		cas	2508-84-1;	;beilstein	839911;	;pmid	2409032;	;formula	C10H9N3O6S
chebi:86334				(3R)-7,2'-dihydroxy-3',4'-dimethoxyisoflavan-7-O-beta-D-glucopyranoside		(3R)-3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl beta-D-glucopyranoside	SXHOGLPTLQBGDO-ZVSSUSCDSA-N	isomucronulatol 7-O-beta-D-glucoside	InChI=1S/C23H28O10/c1-29-15-6-5-14(18(25)22(15)30-2)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)19(26)17(9-24)33-23/h3-6,8,12,17,19-21,23-28H,7,9-10H2,1-2H3/t12-,17+,19+,20-,21+,23+/m0/s1	464.46240	COc1ccc([C@@H]2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1OC	C23H28O10		chebi:77002	chebi:22798		pmid	25844502;	;formula	C23H28O10;	;reaxys	20966873
chebi:124813				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		ZXKRGMHNDBNPIZ-STXHMFSFSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CNC)[C@H](C)CO	InChI=1S/C22H28N4O4/c1-14-12-26(15(2)13-27)22(29)18-10-17(4-5-19(18)30-20(14)11-23-3)25-21(28)16-6-8-24-9-7-16/h4-10,14-15,20,23,27H,11-13H2,1-3H3,(H,25,28)/t14-,15-,20-/m1/s1	412.483	C22H28N4O4		chebi:25529		lincs	LSM-36255;	;formula	C22H28N4O4
chebi:70618				4,4',6-Tribromo-2,2'-biphenol		422.89500	InChI=1S/C12H7Br3O2/c13-6-1-2-11(16)8(3-6)9-4-7(14)5-10(15)12(9)17/h1-5,16-17H	C12H7Br3O2	KLKDPRUXCGOLFU-UHFFFAOYSA-N	Oc1ccc(Br)cc1-c1cc(Br)cc(Br)c1O				pmid	20973551;	;formula	C12H7Br3O2
chebi:105041				N-[(2-ethoxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide		YBICWEYHFIQRRT-UHFFFAOYSA-N	C20H22N2O3	CCOC1=CC=CC=C1C=NNC(=O)COC2=CC=CC=C2CC=C	InChI=1S/C20H22N2O3/c1-3-9-16-10-5-7-12-18(16)25-15-20(23)22-21-14-17-11-6-8-13-19(17)24-4-2/h3,5-8,10-14H,1,4,9,15H2,2H3,(H,22,23)	338.401		chebi:35618		lincs	LSM-16404;	;formula	C20H22N2O3
chebi:82247				Oxapyrazon		C12H8BrN3O4	338.11400	InChI=1S/C12H8BrN3O4/c13-9-8(15-10(17)12(19)20)6-14-16(11(9)18)7-4-2-1-3-5-7/h1-6H,(H,15,17)(H,19,20)	XRGQIRXQFSJBKJ-UHFFFAOYSA-N	OC(=O)C(=O)Nc1cnn(-c2ccccc2)c(=O)c1Br				cas	4489-31-0;	;kegg	C19126;	;formula	C12H8BrN3O4
chebi:101920				N-[(2S,3R,6S)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-fluorobenzamide		CN(C)C(=O)C[C@H]1C=C[C@H]([C@H](O1)CO)NC(=O)C2=CC=C(C=C2)F	AKLLRXAVVXEIMF-RBSFLKMASA-N	336.359	C17H21FN2O4	InChI=1S/C17H21FN2O4/c1-20(2)16(22)9-13-7-8-14(15(10-21)24-13)19-17(23)11-3-5-12(18)6-4-11/h3-8,13-15,21H,9-10H2,1-2H3,(H,19,23)/t13-,14-,15-/m1/s1				lincs	LSM-13281;	;formula	C17H21FN2O4
chebi:112229				4-chloro-3-[[2-[4-(2-hydroxyethyl)-1-piperazinyl]-1-oxoethyl]amino]-1H-indole-2-carboxylic acid methyl ester		UVBVXUHABUKTAY-UHFFFAOYSA-N	InChI=1S/C18H23ClN4O4/c1-27-18(26)17-16(15-12(19)3-2-4-13(15)20-17)21-14(25)11-23-7-5-22(6-8-23)9-10-24/h2-4,20,24H,5-11H2,1H3,(H,21,25)	C18H23ClN4O4	394.853	COC(=O)C1=C(C2=C(N1)C=CC=C2Cl)NC(=O)CN3CCN(CC3)CCO		chebi:46867		lincs	LSM-23641;	;formula	C18H23ClN4O4
chebi:86070				O-(hydroxytetradecadienoyl)carnitine		O-(hydroxytetradecadienoyl)carnitines	hydroxytetradecadienoylcarnitines	C21H37NO5	C[N+](C)(C)CC(CC([O-])=O)OC([*])=O	383.52218	hydroxytetradecadienoylcarnitine		chebi:17387		formula	C21H37NO5
chebi:85677				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp6PEtn-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-lipid A		InChI=1S/C179H319N6O90P3/c1-10-16-22-28-34-40-42-43-45-51-57-63-69-76-125(212)249-105(74-67-61-55-49-39-33-27-21-15-6)82-127(214)257-158-132(185-123(210)81-104(73-66-60-54-48-38-32-26-20-14-5)248-124(211)75-68-62-56-50-44-41-35-29-23-17-11-2)164(245-97-120-139(221)154(256-126(213)80-103(200)72-65-59-53-47-37-31-25-19-13-4)131(166(254-120)275-277(240,241)242)184-122(209)79-102(199)71-64-58-52-46-36-30-24-18-12-3)255-121(153(158)274-276(237,238)239)98-246-176(172(229)230)86-114(266-177(173(231)232)85-108(203)133(215)148(267-177)112(207)90-189)150(149(268-176)113(208)91-190)260-171-145(227)161(163(265-167-141(223)140(222)136(218)115(92-191)251-167)152(261-171)119(96-195)273-278(243,244)247-78-70-77-180)264-170-143(225)159(142(224)147(258-170)111(206)89-188)263-169-146(228)162(272-179(175(235)236)84-107(202)129(182-100(8)197)157(270-179)135(217)110(205)88-187)151(118(95-194)253-169)259-165-130(183-101(9)198)155(137(219)116(93-192)250-165)262-168-144(226)160(138(220)117(94-193)252-168)271-178(174(233)234)83-106(201)128(181-99(7)196)156(269-178)134(216)109(204)87-186/h102-121,128-171,186-195,199-208,215-228H,10-98,180H2,1-9H3,(H,181,196)(H,182,197)(H,183,198)(H,184,209)(H,185,210)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,243,244)(H2,237,238,239)(H2,240,241,242)/t102-,103-,104-,105-,106+,107+,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,121-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137+,138+,139-,140+,141-,142-,143+,144-,145+,146-,147-,148-,149-,150-,151+,152-,153-,154-,155-,156-,157-,158-,159+,160+,161-,162-,163-,164-,165+,166-,167+,168+,169+,170-,171+,176-,177-,178+,179+/m1/s1	C179H319N6O90P3	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactosyl-(1->4)]-beta-D-galactosyl-(1->3)-D-glycero-alpha-D-manno-heptosyl-(1->3)-[beta-D-glucosyl-(1->4)]-6-O-[(3-aminopropoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-(hexadecanoyloxy)tetradecanoyl]-2-{[(3R)-3-(hexadecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-beta-D-glucosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucose	SJKUXTOFAPNBDP-ZPXRLOGZSA-N	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-L-alpha-D-Hep-(1->3)-[beta-D-Glc-(1->4)]-L-alpha-D-Hep6PEtn-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-lipid A	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->3)-D-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-6-O-[(3-aminopropoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-(hexadecanoyloxy)tetradecanoyl]-2-{[(3R)-3-(hexadecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose	4088.35560	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-L-alpha-D-Hep-(1->3)-[beta-D-Glc-(1->4)]-L-alpha-D-Hep6PEtn-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-lipid A (C. jejuni)	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp6PEtn-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-lipid A (C. jejuni)	CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O[C@H]3O[C@H]([C@H](CO)OP(O)(=O)OCCCN)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@]8(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O8)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]7O)[C@H]6NC(C)=O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O		chebi:25051		pmid	25867522;	;formula	C179H319N6O90P3
chebi:67570				minabeolide 8		470.64080	(11alpha,22R,25S)-3,26-dioxo-22,26-epoxycholest-4-en-11-yl acetate	C29H42O5	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](C[C@]12C)OC(C)=O)[C@H](C)[C@H]1CC[C@H](C)C(=O)O1	INZKQBNBXNYQRQ-MOFMAXGTSA-N	InChI=1S/C29H42O5/c1-16-6-11-24(34-27(16)32)17(2)22-9-10-23-21-8-7-19-14-20(31)12-13-28(19,4)26(21)25(33-18(3)30)15-29(22,23)5/h14,16-17,21-26H,6-13,15H2,1-5H3/t16-,17-,21-,22+,23-,24+,25+,26+,28-,29+/m0/s1	minabeolide-8	28-nor-3-oxo-11alpha-acetoxy-with-4-enolide		chebi:74716	chebi:18946	chebi:47622	chebi:51689		reaxys	21534308;	;formula	C29H42O5;	;pmid	21425785
chebi:70160				(+)-(S)-dihydro-ar-turmerone		218.33460	C15H22O	(6S)-2-methyl-6-(4-methylphenyl)heptan-4-one	CC(C)CC(=O)C[C@H](C)c1ccc(C)cc1	InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-8,11,13H,9-10H2,1-4H3/t13-/m0/s1	FWSUEHMNQCROMJ-ZDUSSCGKSA-N		chebi:17087		pmid	21189039;	;formula	C15H22O;	;reaxys	2615578
chebi:124803				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C20H32N4O4/c1-12(2)22-20(27)23-15-6-7-17-16(8-15)19(26)24(14(4)11-25)10-13(3)18(28-17)9-21-5/h6-8,12-14,18,21,25H,9-11H2,1-5H3,(H2,22,23,27)/t13-,14-,18+/m0/s1	392.493	NKEDBFYWGSEEHO-SUNYJGFJSA-N	C20H32N4O4		chebi:35618		lincs	LSM-36245;	;formula	C20H32N4O4
chebi:96618				(2S,3S)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C25H37N3O5/c1-17-13-28(18(2)16-29)25(31)22-11-21(6-5-19(3)30)12-26-24(22)33-23(17)15-27(4)14-20-7-9-32-10-8-20/h11-12,17-20,23,29-30H,7-10,13-16H2,1-4H3/t17-,18-,19+,23+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)CC3CCOCC3)[C@@H](C)CO	459.579	AEYCXANGZGGWKX-PABYOWBDSA-N	C25H37N3O5		chebi:35618		lincs	LSM-7997;	;formula	C25H37N3O5
chebi:96448				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid methyl ester		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC)N=N2)[C@@H](C)CO	C18H31N5O5	InChI=1S/C18H31N5O5/c1-13-8-23(14(2)11-24)17(25)6-5-7-22-9-15(19-20-22)12-28-16(13)10-21(3)18(26)27-4/h9,13-14,16,24H,5-8,10-12H2,1-4H3/t13-,14-,16-/m0/s1	397.470	UUDITCQIVHGHRN-DZKIICNBSA-N		chebi:24995		lincs	LSM-7827;	;formula	C18H31N5O5
chebi:99241				3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S,3S)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]urea		495.609	IMMALVOVYMCCKV-YCRNBWNJSA-N	CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@H]([C@@H](C)CN([C@H](C)CO)C(=O)NC2=CC=CC=C2F)OC	InChI=1S/C24H34FN3O5S/c1-17-10-12-20(13-11-17)34(31,32)27(4)15-23(33-5)18(2)14-28(19(3)16-29)24(30)26-22-9-7-6-8-21(22)25/h6-13,18-19,23,29H,14-16H2,1-5H3,(H,26,30)/t18-,19+,23+/m0/s1	C24H34FN3O5S		chebi:35358		lincs	LSM-10620;	;formula	C24H34FN3O5S
chebi:50399		chebi:33177	chebi:34315		3',4',7-trihydroxyisoflavone		3'-hydroxydaidzein	270.23690	3',4',7-trihydroxyisoflavone	Oc1ccc2c(c1)occ(-c1ccc(O)c(O)c1)c2=O	3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one	InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H	DDKGKOOLFLYZDL-UHFFFAOYSA-N	C15H10O5	3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one	3',4',7-Trihydroxyisoflavone		chebi:55465		cas	485-63-2;	;kegg	C14313;	;hmdb	HMDB41655;	;formula	270.23690	C15H10O5;	;lipid_maps_instance	LMPK12050055;	;beilstein	251800;	;pmid	22497114	19577190	21378167	23265084;	;knapsack	C00009384;	;reaxys	251800
chebi:72958				N-decanoylsphingosine 1-phosphate(2-)		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(=O)CCCCCCCCC	531.70520	WQUGODXHDAKAMW-NBNLIBPQSA-L	C28H54NO6P	(2S,3R,4E)-2-(decanoylamino)-3-hydroxyoctadec-4-en-1-yl phosphate	(2S,3R,4E)-2-(decanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate	N-decanoylsphing-4-enine-1-phosphate	CerP(d18:1/10:0)	InChI=1S/C28H56NO6P/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-23-27(30)26(25-35-36(32,33)34)29-28(31)24-22-20-17-10-8-6-4-2/h21,23,26-27,30H,3-20,22,24-25H2,1-2H3,(H,29,31)(H2,32,33,34)/p-2/b23-21+/t26-,27+/m0/s1	N-(decanoyl)sphing-4-enine-1-phosphate		chebi:57674		formula	C28H54NO6P
chebi:115067				3,4,7-trimethyl-5-(3-oxobutan-2-yloxy)-1-benzopyran-2-one		CC1=CC2=C(C(=C(C(=O)O2)C)C)C(=C1)OC(C)C(=O)C	274.312	InChI=1S/C16H18O4/c1-8-6-13(19-12(5)11(4)17)15-9(2)10(3)16(18)20-14(15)7-8/h6-7,12H,1-5H3	C16H18O4	RCMROVGQFYVIEZ-UHFFFAOYSA-N				lincs	LSM-26529;	;formula	C16H18O4
chebi:17337		chebi:1039	chebi:11539	chebi:19499		(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid		InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)	2-Chloro-2,5-dihydro-5-oxofuran-2-acetate	176.55500	C6H5ClO4	WGZZDRVKIXVYEI-UHFFFAOYSA-N	5-Chloro-2,5-dihydro-2-oxofuran-5-acetate	5-chloro-2,5-dihydro-2-oxofuran-5-acetate	2-chloro-5-oxo-2,5-dihydro-2-furylacetic acid	(2-chloro-5-oxo-2,5-dihydrofuran-2-yl)acetic acid	2-chloro-5-oxo-2,5-dihydrofuran-2-acetate	OC(=O)CC1(Cl)OC(=O)C=C1	2-Chloro-5-oxo-2,5-dihydrofuran-2-acetate		chebi:23730		kegg	C04522;	;formula	C6H5ClO4
chebi:94892				3-(4-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		InChI=1S/C31H33F4N5O5/c1-18-15-40(19(2)17-41)28(42)25-14-24(37-29(43)36-22-8-4-20(5-9-22)31(33,34)35)12-13-26(25)45-27(18)16-39(3)30(44)38-23-10-6-21(32)7-11-23/h4-14,18-19,27,41H,15-17H2,1-3H3,(H,38,44)(H2,36,37,43)/t18-,19+,27-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	C31H33F4N5O5	RYXOQQNEEVIEQP-CUMRGQLISA-N	631.619				lincs	LSM-6111;	;formula	C31H33F4N5O5
chebi:29249				hypobromous acid		HOBr	InChI=1S/BrHO/c1-2/h2H	BrHO	bromanol	hypobromous acid	HBrO	hypobromige Saeure	96.91134	[BrOH]	hydroxidobromine	CUILPNURFADTPE-UHFFFAOYSA-N	OBr				cas	13517-11-8;	;gmelin	1041;	;formula	BrHO
chebi:109053				4-methoxy-N-(3-methyl-2-thiazolylidene)benzamide		CN1C=CSC1=NC(=O)C2=CC=C(C=C2)OC	248.302	InChI=1S/C12H12N2O2S/c1-14-7-8-17-12(14)13-11(15)9-3-5-10(16-2)6-4-9/h3-8H,1-2H3	C12H12N2O2S	SQDWSMPIRGBKQX-UHFFFAOYSA-N		chebi:22723		lincs	LSM-20451;	;formula	C12H12N2O2S
chebi:44658		chebi:7733	chebi:44655		okadaic acid		(2R)-2-hydroxy-3-{(2S,5R,6R,8S)-5-hydroxy-8-[(2R,3E)-4-((2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl)but-3-en-2-yl]-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropanoic acid	InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1	[H][C@]1(CC[C@@H](O)[C@]2(O1)O[C@@]([H])(CC(C)=C2)[C@H](C)\\C=C\\[C@@]1([H])CC[C@@]2(CC[C@@]3([H])O[C@]([H])([C@@H](O)C[C@H](C)[C@@]4([H])O[C@@]5(CCCCO5)CC[C@H]4C)C(=C)[C@@H](O)[C@]3([H])O2)O1)C[C@@](C)(O)C(O)=O	805.00292	9,10-Deepithio-9,10-didehydroacanthifolicin	C44H68O13	QNDVLZJODHBUFM-WFXQOWMNSA-N		chebi:36468		beilstein	5471989	4900372	4640246;	;drugbank	DB02169;	;formula	805.00292	C44H68O13;	;cas	78111-17-8
chebi:60282				alpha-N-acetyllysine-N(6),N(6)-dimethyladenosine 5'-phosphomorpholidate		5'-O-{[(5S)-5-acetamido-5-carboxypentylamino](morpholin-4-yl)phosphoryl}-N,N-dimethyladenosine	FFXICWHONZATJD-WECBVBOJSA-N	InChI=1S/C24H39N8O9P/c1-15(33)29-16(24(36)37)6-4-5-7-28-42(38,31-8-10-39-11-9-31)40-12-17-19(34)20(35)23(41-17)32-14-27-18-21(30(2)3)25-13-26-22(18)32/h13-14,16-17,19-20,23,34-35H,4-12H2,1-3H3,(H,28,38)(H,29,33)(H,36,37)/t16-,17+,19+,20+,23+,42?/m0/s1	614.58840	CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP(=O)(NCCCC[C@H](NC(C)=O)C(O)=O)N2CCOCC2)[C@@H](O)[C@H]1O	C24H39N8O9P		chebi:22260		pmid	323854;	;formula	C24H39N8O9P
chebi:114885				2-(ethylthio)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one		CCSC1=NN2C(=O)C3=CC=CC=C3N=C2S1	InChI=1S/C11H9N3OS2/c1-2-16-11-13-14-9(15)7-5-3-4-6-8(7)12-10(14)17-11/h3-6H,2H2,1H3	263.341	ANBICWUKCFLASK-UHFFFAOYSA-N	C11H9N3OS2				lincs	LSM-26347;	;formula	C11H9N3OS2
chebi:84150				4-hydroxy-6-(2-oxotridecyl)pyran-2-one		InChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-11-15(19)12-17-13-16(20)14-18(21)22-17/h13-14,20H,2-12H2,1H3	GPSLPPYNZMBYDU-UHFFFAOYSA-N	4-hydroxy-6-(2-oxotridecyl)-2H-pyran-2-one	CCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1	308.41250	C18H28O4		chebi:75885	chebi:17087		reaxys	9941362;	;formula	C18H28O4;	;pmid	12941968
chebi:66592				lucensimycin E		(2E,4E,6E)-7-[(2'S,3R,4a'S,4b'S,5S,6'R,7'R,8'S,8a'R,10a'R)-5-({[(2S)-2-(acetylamino)-2-carboxyethyl]sulfanyl}methyl)-6'-(acetyloxy)-8'-hydroxy-4a',7'-dimethyl-2,4,4'-trioxo-1',4,4',4a',4b',5,5',6',7',8',8a',10a'-dodecahydro-2'H-spiro[furan-3,3'-phenanthren]-2'-yl]hepta-2,4,6-trienoic acid	InChI=1S/C34H41NO12S/c1-17-25(46-19(3)37)14-23-22(28(17)40)12-11-20-13-21(9-7-5-6-8-10-27(38)39)34(31(44)33(20,23)4)29(41)26(47-32(34)45)16-48-15-24(30(42)43)35-18(2)36/h5-12,17,20-26,28,40H,13-16H2,1-4H3,(H,35,36)(H,38,39)(H,42,43)/b6-5+,9-7+,10-8+/t17-,20-,21+,22+,23-,24+,25+,26+,28+,33-,34-/m0/s1	PTLQDKFYOYMVQN-CECFYEBASA-N	[H][C@]12C[C@@H](\\C=C\\C=C\\C=C\\C(O)=O)[C@@]3(C(=O)O[C@H](CSC[C@@H](NC(C)=O)C(O)=O)C3=O)C(=O)[C@]1(C)[C@@]1([H])C[C@@H](OC(C)=O)[C@H](C)[C@@H](O)[C@]1([H])C=C2	C34H41NO12S	687.75400		chebi:50361	chebi:16385	chebi:47622	chebi:35692	chebi:22160		pmid	19115838;	;formula	C34H41NO12S;	;reaxys	19619266
chebi:80998				Glucohirsutin		GPMDJOOLATZDQL-OTNWBXTQSA-N	InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12-/t11-,13-,14+,15-,16+,29?/m1/s1	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/CCCCCCCCS(C)=O	C16H31NO10S3	8-Methylsulfinyloctyl glucosinolate	493.617		chebi:79316		kegg	C17271;	;formula	C16H31NO10S3
chebi:95337				8-chloro-1-methyl-2,6-dioxo-7H-purine-3-carboxylic acid 2-(diphenylmethyl)oxy-N,N-dimethylethanamine		CN1C(=O)C2=C(N=C(N2)Cl)N(C1=O)C(=O)O.CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2	C24H26ClN5O5	499.948	NTZCUBODONTYCA-UHFFFAOYSA-N	InChI=1S/C17H21NO.C7H5ClN4O4/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4(13)2-3(10-5(8)9-2)12(6(11)14)7(15)16/h3-12,17H,13-14H2,1-2H3;1H3,(H,9,10)(H,15,16)				lincs	LSM-6704;	;formula	C24H26ClN5O5
chebi:36966				carbonodithioic S,S-acid		InChI=1S/CH2OS2/c2-1(3)4/h(H2,2,3,4)	CH2OS2	SC(S)=O	HS-CO-SH	[CO(SH)2]	carbonodithioic S,S-acid	SKOLWUPSYHWYAM-UHFFFAOYSA-N	oxidodisulfanidocarbon	94.15798		chebi:36964		gmelin	558373;	;formula	CH2OS2
chebi:58684				3-epi-3-hydroxy-2'-deoxymugineate		C12H18N2O8	318.27990	UQYFTKWTXJZWBK-JBDRJPRFSA-L	(2S,3S)-1-[(3S)-3-carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]aziniumyl}propyl]-3-hydroxyazetidine-2-carboxylate	3-epihydroxy-2'-deoxymugineate	InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-6(10(17)18)2-4-14-5-8(16)9(14)12(21)22/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1	O[C@H]1CN(CC[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O)[C@@H]1C([O-])=O		chebi:36300		formula	C12H18N2O8
chebi:119695				N-[[(2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@H](C)CO	InChI=1S/C29H36N4O5/c1-20-17-33(21(2)19-34)28(36)24-13-23(8-11-29(37)9-4-5-10-29)16-31-27(24)38-25(20)18-32(3)26(35)14-22-7-6-12-30-15-22/h6-7,12-13,15-16,20-21,25,34,37H,4-5,9-10,14,17-19H2,1-3H3/t20-,21-,25+/m1/s1	C29H36N4O5	XZDMLRGMHLQVSQ-OTPAQWSUSA-N	520.621		chebi:35618		lincs	LSM-31140;	;formula	C29H36N4O5
chebi:130273				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide		391.462	InChI=1S/C20H29N3O5/c1-2-7-22-19(25)9-16-5-6-17-18(28-16)13-27-12-15(24)11-23(17)20(26)14-4-3-8-21-10-14/h3-4,8,10,15-18,24H,2,5-7,9,11-13H2,1H3,(H,22,25)/t15-,16+,17-,18+/m1/s1	WAPGLMAYCIMBJK-XDNAFOTISA-N	C20H29N3O5	CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CN=CC=C3)O		chebi:26420	chebi:33859		lincs	LSM-41822;	;formula	C20H29N3O5
chebi:125262				N-(3-isoxazolyl)-2-[4-[[(5R)-3-oxo-5-phenyl-4-morpholinyl]methyl]-1-triazolyl]acetamide		382.374	C1[C@H](N(C(=O)CO1)CC2=CN(N=N2)CC(=O)NC3=NOC=C3)C4=CC=CC=C4	IERNXHKDDJLPIA-HNNXBMFYSA-N	C18H18N6O4	InChI=1S/C18H18N6O4/c25-17(19-16-6-7-28-21-16)10-23-8-14(20-22-23)9-24-15(11-27-12-18(24)26)13-4-2-1-3-5-13/h1-8,15H,9-12H2,(H,19,21,25)/t15-/m0/s1				lincs	LSM-36732;	;formula	C18H18N6O4
chebi:119480				N-[[(2S,3R)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(2-pyridinyl)acetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@@H]1CN(C)C(=O)CC4=CC=CC=N4)[C@H](C)CO	InChI=1S/C30H38N4O4/c1-21-18-34(22(2)20-35)30(37)26-15-24(13-12-23-9-5-4-6-10-23)17-32-29(26)38-27(21)19-33(3)28(36)16-25-11-7-8-14-31-25/h7-8,11,14-15,17,21-23,27,35H,4-6,9-10,16,18-20H2,1-3H3/t21-,22-,27-/m1/s1	C30H38N4O4	518.648	UXOYYOHZEHALJU-VHFRWLAGSA-N		chebi:35618		lincs	LSM-30928;	;formula	C30H38N4O4
chebi:79210				alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide(1-)		alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]3CO)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O	C27H43N2O21R2		chebi:79346		pmid	1601877	8643456;	;formula	C27H43N2O21R2
chebi:131213				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		391.505	C21H33N3O4	AZDABJQXNZGANX-VCBZYWHSSA-N	InChI=1S/C21H33N3O4/c1-6-7-20(25)23-16-8-9-17-18(10-16)28-13-15(3)22-11-14(2)19(27-5)12-24(4)21(17)26/h8-10,14-15,19,22H,6-7,11-13H2,1-5H3,(H,23,25)/t14-,15+,19+/m1/s1	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN[C@H](CO2)C)C)OC)C		chebi:24995		lincs	LSM-12719;	;formula	C21H33N3O4
chebi:124618				1-(4-fluorophenyl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		MLGOEVOOOJSBLY-XCGNWRKASA-N	InChI=1S/C24H31FN4O6S/c1-15-12-29(16(2)14-30)23(31)20-11-19(27-24(32)26-18-7-5-17(25)6-8-18)9-10-21(20)35-22(15)13-28(3)36(4,33)34/h5-11,15-16,22,30H,12-14H2,1-4H3,(H2,26,27,32)/t15-,16-,22-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	C24H31FN4O6S	522.592				lincs	LSM-36060;	;formula	C24H31FN4O6S
chebi:25091				luteolin O-glucuronoside		luteolin glucuronosides	luteolin glucosiduronic acid	luteolin glucuronoside	luteolin glucosiduronic acids		chebi:24302		formula	
chebi:95408				(3R,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		WIYHORLWMFSPCL-UMLQYNHOSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	InChI=1S/C32H47N3O6/c1-22-17-35(23(2)20-36)32(37)27-16-26(33(4)5)11-13-28(27)41-24(3)9-7-8-14-38-31(22)19-34(6)18-25-10-12-29-30(15-25)40-21-39-29/h10-13,15-16,22-24,31,36H,7-9,14,17-21H2,1-6H3/t22-,23+,24-,31-/m1/s1	569.733	C32H47N3O6		chebi:24995		lincs	LSM-6787;	;formula	C32H47N3O6
chebi:130291				1-[(8R,9S,10R)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(2-pyridinyl)ethanone		445.597	C28H35N3O2	CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CC=CC=N4	InChI=1S/C28H35N3O2/c1-21(2)8-7-9-22-11-13-23(14-12-22)28-25-19-30(16-5-6-17-31(25)26(28)20-32)27(33)18-24-10-3-4-15-29-24/h3-4,10-15,21,25-26,28,32H,5-6,8,16-20H2,1-2H3/t25-,26-,28-/m0/s1	XSUKZVLFZXUSSS-NSVAZKTRSA-N				lincs	LSM-41840;	;formula	C28H35N3O2
chebi:40152				1-(ethoxymethyl)-5-isopropyl-6-(phenylsulfanyl)uracil		SFVSRXRSAJNPAC-UHFFFAOYSA-N	320.40700	5-isopropyl-1-ethoxymethyl-6-(phenylthio)uracil	CCOCn1c(Sc2ccccc2)c(C(C)C)c(=O)[nH]c1=O	5-isopropyl-1-(ethoxymethyl)-6-(phenylthio)uracil	InChI=1S/C16H20N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h5-9,11H,4,10H2,1-3H3,(H,17,19,20)	C16H20N2O3S	1-(ethoxymethyl)-6-(phenylsulfanyl)-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione		chebi:35683		cas	136160-32-2;	;reaxys	5880800;	;formula	C16H20N2O3S
chebi:2015				5-(3-buten-1-ynyl)-2,2'-bithiophene		5-(3-Buten-1-ynyl)-2,2'-bithiophene	5-(3-Buten-1-ynyl)-2,2'-bithienyl	5-but-3-en-1-yn-1-yl-2,2'-bithiophene	216.32200	C=CC#Cc1ccc(s1)-c1cccs1	InChI=1S/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2	C12H8S2	GWAIEOFEEWQORO-UHFFFAOYSA-N		chebi:59831		beilstein	139446;	;kegg	C08397;	;formula	C12H8S2;	;cas	1134-61-8;	;reaxys	139446;	;knapsack	C00001274
chebi:52443				1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate		CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O	(1R,2S,3S,4R,5R,6S)-3-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]-2,4,5,6-tetrahydroxycyclohexyl dihydrogen phosphate	463.32830	CHTTVMDQGBOCME-DNSWDBFXSA-N	C14H26NO14P	1-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol 3-(dihydrogen phosphate)	InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1		chebi:37449		formula	C14H26NO14P
chebi:16110		chebi:23660	chebi:11753	chebi:26029	chebi:8128	chebi:18878	chebi:11148	chebi:44694	chebi:1681	chebi:20200		1,2-diacyl-sn-glycero-3-phosphocholine(1+)		L-alpha-phosphatidylcholine	C[N+](C)(C)CCOP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O	Lecithin	Phosphatidyl-N-trimethylethanolamine	Choline phosphatide	Phosphatidylcholine	(3-sn-phosphatidyl)choline	1,2-diacyl-sn-glycero-3-phosphocholine	1,2-Diacyl-sn-glycero-3-phosphocholine	C10H19NO8PR2	PC	lecithins	1,2-diacyl-sn-glycero-3-phosphocholines		chebi:49183		cas	8002-43-5;	;pdbechem	PC1;	;kegg	C00157;	;pmid	3196084	16341241	7192727;	;formula	C10H19NO8PR2
chebi:102222				LSM-13578		C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC	C25H35N3O6	XYLRKRISJMFHFX-QKINTPNGSA-N	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20-,21-,22-/m1/s1	473.563		chebi:24995		lincs	LSM-13578;	;formula	C25H35N3O6
chebi:70861				3,22-dimethyl-1,2,23,24-tetradehydro-2,3,22,23-tetrahydrosqualene		438.77120	(6E,10E,14E,18E)-2,3,6,10,15,19,22,23-octamethyltetracosa-1,6,10,14,18,23-hexaene	CC(CC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(/C)CC\\C=C(/C)CCC(C)C(C)=C)C(C)=C	C32H54	3,22-dimethyl-1,2,23,24-tetradehydro-2,3,22,23-tetrahydrosqualene	InChI=1S/C32H54/c1-25(2)31(9)23-21-29(7)19-13-17-27(5)15-11-12-16-28(6)18-14-20-30(8)22-24-32(10)26(3)4/h15-16,19-20,31-32H,1,3,11-14,17-18,21-24H2,2,4-10H3/b27-15+,28-16+,29-19+,30-20+	LYHFPFHWBXEUPX-AHFVBISTSA-N				pmid	22241476;	;reaxys	10395594;	;formula	C32H54;	;metacyc	CPD-14264
chebi:88885				PC(20:3(8Z,11Z,14Z)/P-16:0)		GPCho(20:3n6/16:0)	PC(20:3n6/16:0)	Phosphatidylcholine(20:3w6/16:0)	Lecithin	PC(20:3/16:0)	1-Homo-gamma-linolenoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine	PC(36:3)	PC(20:3w6/16:0)	GPCho(20:3w6/16:0)	[2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	Phosphatidylcholine(20:3n6/16:0)	C(C(COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)O/C=C\\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	1-Homo-g-linolenoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine	GPCho(20:3/16:0)	Phosphatidylcholine(36:3)	GPCho(36:3)	PC aa C36:3	768.100	InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)50-41-43(42-52-53(47,48)51-40-38-45(3,4)5)49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,36,39,43H,6-13,15,17-19,21,23,26-35,37-38,40-42H2,1-5H3/b16-14-,22-20-,25-24-,39-36-	Phosphatidylcholine(20:3/16:0)	C44H82NO7P	YNEOKOLTTKSNFT-NXTBAPBJSA-N		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08422;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H82NO7P;	;pmid	24023812
chebi:16455		chebi:1742	chebi:20266	chebi:11919		4,4-dimethyl-5alpha-cholest-7-en-3beta-ol		InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24+,25+,26+,28-,29-/m1/s1	C29H50O	UVNXFLZMQCAWCP-RCTKLBHESA-N	414.70670	4,4-dimethyl-5alpha-cholest-7-en-3beta-ol	4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C		chebi:35348		kegg	C04530;	;formula	C29H50O
chebi:31663				Halcinonide		C24H32ClFO5	Halcinonide				cas	3093-35-4;	;kegg	D01308;	;pmid	26658258;	;formula	C24H32ClFO5
chebi:82133				Fosthietan		CCOP(=O)(OCC)N=C1SCS1	InChI=1S/C6H12NO3PS2/c1-3-9-11(8,10-4-2)7-6-12-5-13-6/h3-5H2,1-2H3	RHJOIOVESMTJEK-UHFFFAOYSA-N	241.26800	C6H12NO3PS2				cas	21548-32-3;	;kegg	C18999;	;formula	C6H12NO3PS2
chebi:90624				SGX-523		InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3	BCZUAADEACICHN-UHFFFAOYSA-N	359.409	6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline	C=1C=2N(N=C(C1)C=3C=NN(C)C3)C(SC4=CC=C5C(=C4)C=CC=N5)=NN2	SGX523	SGX-523	C18H13N7S		chebi:35683		pdbechem	SX8;	;formula	C18H13N7S;	;cas	1022150-57-7;	;drugbank	DB08584;	;pmid	22547164	19934279;	;lincs	LSM-1123;	;reaxys	18321133
chebi:109615				N-(4-ethoxyphenyl)-1,2,5-thiadiazole-3-carboxamide		KLTHZZMEMHCNNG-UHFFFAOYSA-N	C11H11N3O2S	249.290	InChI=1S/C11H11N3O2S/c1-2-16-9-5-3-8(4-6-9)13-11(15)10-7-12-17-14-10/h3-7H,2H2,1H3,(H,13,15)	CCOC1=CC=C(C=C1)NC(=O)C2=NSN=C2				lincs	LSM-21043;	;formula	C11H11N3O2S
chebi:102620				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		484.499	ZGEAGHWTKPKCOK-BXCPNTJMSA-N	InChI=1S/C25H28N2O8/c1-31-12-24(30)27-15-3-5-19-17(7-15)18-8-16(34-22(11-28)25(18)35-19)9-23(29)26-10-14-2-4-20-21(6-14)33-13-32-20/h2-7,16,18,22,25,28H,8-13H2,1H3,(H,26,29)(H,27,30)/t16-,18+,22+,25-/m0/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC5=C(C=C4)OCO5	C25H28N2O8				lincs	LSM-13967;	;formula	C25H28N2O8
chebi:19448				2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid		[H]C(=O)C([H])=C([H])C(C(O)=O)=C(N)C(O)=O	KACPVQQHDVBVFC-UHFFFAOYSA-N	2-amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioic acid	C7H7NO5	185.13422	InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)		chebi:36164	chebi:36145	chebi:38436	chebi:83925		beilstein	1950054;	;hmdb	HMDB01330;	;formula	C7H7NO5
chebi:126081				(6S,7S,8S)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		410.507	COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4CCCCC4	KDYLLPKCSGYBGM-XPNTWCBSSA-N	InChI=1S/C24H30N2O4/c1-30-13-5-6-17-9-11-18(12-10-17)23-20-14-25(15-22(28)26(20)21(23)16-27)24(29)19-7-3-2-4-8-19/h9-12,19-21,23,27H,2-4,7-8,13-16H2,1H3/t20-,21-,23+/m1/s1	C24H30N2O4				lincs	LSM-37648;	;formula	C24H30N2O4
chebi:51041				acamprosate		181.21118	3-acetamidopropane-1-sulfonic acid	CC(=O)NCCCS(O)(=O)=O	acamprosate	N-Acetylhomotaurine	InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)	3-Acetamido-1-propanesulfonic acid	C5H11NO4S	AFCGFAGUEYAMAO-UHFFFAOYSA-N	acamprosatum	acamprosato		chebi:33551	chebi:22160		wikipedia	Acamprosate;	;kegg	D07058;	;formula	C5H11NO4S;	;cas	77337-76-9;	;drugbank	DB00659;	;reaxys	9618349
chebi:127872				N-[[(2R,3S,4R)-3-[4-(1-cyclopentenyl)phenyl]-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide		C23H30N2O4	COCC(=O)NC[C@H]1[C@@H]([C@@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4	InChI=1S/C23H30N2O4/c1-29-14-21(27)24-12-19-22(20(13-26)25(19)23(28)18-10-11-18)17-8-6-16(7-9-17)15-4-2-3-5-15/h4,6-9,18-20,22,26H,2-3,5,10-14H2,1H3,(H,24,27)/t19-,20-,22-/m0/s1	398.496	QFILKHAMRPHMJJ-ONTIZHBOSA-N				lincs	LSM-39428;	;formula	C23H30N2O4
chebi:67978				Chikusetsusaponin-IVa methyl ester		808.99160	XPORLJWHBRUXGD-HWIUFREPSA-N	[H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)OC	InChI=1S/C43H68O14/c1-38(2)15-17-43(37(52)57-35-31(49)28(46)27(45)23(20-44)54-35)18-16-41(6)21(22(43)19-38)9-10-25-40(5)13-12-26(39(3,4)24(40)11-14-42(25,41)7)55-36-32(50)29(47)30(48)33(56-36)34(51)53-8/h9,22-33,35-36,44-50H,10-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29-,30-,31+,32+,33-,35-,36+,40-,41+,42+,43-/m0/s1	C43H68O14	3-O-(Methyl-beta-D-glucuronopyranosiduronoate)-28-O-beta-D-glucopyranosyl oleanolate				pmid	21417387;	;formula	C43H68O14
chebi:6886				methylparabanic acid		CN1C(=O)NC(=O)C1=O	C4H4N2O3	Imidazolidinetrione, methyl-	InChI=1S/C4H4N2O3/c1-6-3(8)2(7)5-4(6)9/h1H3,(H,5,7,9)	128.086	Methylparabanic acid	MJJCZWPYKMGQHU-UHFFFAOYSA-N				cas	3659-97-0;	;kegg	C11116;	;formula	C4H4N2O3
chebi:114465				5-methyl-2-phenyl-4-propan-2-ylidene-3-pyrazolone		214.264	CC1=NN(C(=O)C1=C(C)C)C2=CC=CC=C2	ZSQBZSXNYJOIQD-UHFFFAOYSA-N	InChI=1S/C13H14N2O/c1-9(2)12-10(3)14-15(13(12)16)11-7-5-4-6-8-11/h4-8H,1-3H3	C13H14N2O				lincs	LSM-25926;	;formula	C13H14N2O
chebi:76506				(2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA(4-)		InChI=1S/C55H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,34-35,42-44,48-50,54,65-66H,4,7,10,13,16,19,22-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,35-34+/t44-,48-,49-,50+,54-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-2,16,19,22,25,28,31-heptaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-coenzyme A(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C55H84N7O17P3S	(2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA	2trans,16cis,19cis,22cis,25cis,28cis,31cis-tetratriacontaheptaenoyl-CoA(4-)	ARTZEKYRPKEAEJ-QEGLSQQWSA-J	1240.27800		chebi:58856		formula	C55H84N7O17P3S
chebi:67626				(-)-(7R,8S,7'E)-3,4,5,5'-tetramethoxy-4',7-epoxy-8,3'-neolign-7'-ene-9,9'-diol		DKHAWRPWAKXFNA-MGSHXDRLSA-N	InChI=1S/C22H26O7/c1-25-17-9-13(6-5-7-23)8-15-16(12-24)20(29-21(15)17)14-10-18(26-2)22(28-4)19(11-14)27-3/h5-6,8-11,16,20,23-24H,7,12H2,1-4H3/b6-5+/t16-,20+/m1/s1	402.43760	COc1cc(\\C=C\\CO)cc2[C@@H](CO)[C@@H](Oc12)c1cc(OC)c(OC)c(OC)c1	C22H26O7	(2E)-3-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol		chebi:15734	chebi:51683		pmid	21469695;	;formula	C22H26O7;	;reaxys	7394089
chebi:117342				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C23H23F3N2O6	MSQUSFAFSKSPPL-MRCYXTNMSA-N	InChI=1S/C23H23F3N2O6/c1-32-20(30)10-15-9-17-16-8-14(6-7-18(16)34-21(17)19(11-29)33-15)28-22(31)27-13-4-2-12(3-5-13)23(24,25)26/h2-8,15,17,19,21,29H,9-11H2,1H3,(H2,27,28,31)/t15-,17+,19-,21-/m0/s1	COC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F	480.435				lincs	LSM-28791;	;formula	C23H23F3N2O6
chebi:33852				[18]annulene		[18]-annulene	cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene	C18H18	234.33552	InChI=1S/C18H18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1-18H	[H]c1cc([H])c([H])cc([H])c([H])cc([H])c([H])cc([H])c([H])cc([H])c([H])cc1[H]	[18]annulene	STQWAGYDANTDNA-UHFFFAOYSA-N				cas	2040-73-5;	;beilstein	1906386;	;formula	C18H18
chebi:66815				ochrocarpin E		FKONHDPZVQENQZ-UHFFFAOYSA-N	408.44380	2,3-dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-5-(2-methyl-1-oxopropyl)-9-phenyl-7H-furo[2',3':3,4]-benzo[1,2-b]pyran-2-one	InChI=1S/C24H24O6/c1-12(2)20(26)19-21(27)15-10-16(24(3,4)28)29-22(15)18-14(11-17(25)30-23(18)19)13-8-6-5-7-9-13/h5-9,11-12,16,27-28H,10H2,1-4H3	CC(C)C(=O)c1c(O)c2CC(Oc2c2c(cc(=O)oc12)-c1ccccc1)C(C)(C)O	4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-9-phenyl-2,3-dihydro-7H-furo[2,3-f]chromen-7-one	C24H24O6		chebi:26878		pmid	12141854;	;formula	C24H24O6;	;reaxys	9303852
chebi:57556				S-(3-carboxylatopropanoyl)glutathionate(2-)		405.38000	CEWPGJBJGGBRQM-YUMQZZPRSA-L	S-(3-carboxylatopropanoyl)glutathionate dianion	C14H19N3O9S	(2S)-2-azaniumyl-5-({(2R)-1-[(carboxylatomethyl)amino]-3-[(3-carboxylatopropanoyl)sulfanyl]-1-oxopropan-2-yl}amino)-5-oxopentanoate	[NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)CCC([O-])=O)C(=O)NCC([O-])=O)C([O-])=O	InChI=1S/C14H21N3O9S/c15-7(14(25)26)1-2-9(18)17-8(13(24)16-5-11(21)22)6-27-12(23)4-3-10(19)20/h7-8H,1-6,15H2,(H,16,24)(H,17,18)(H,19,20)(H,21,22)(H,25,26)/p-2/t7-,8-/m0/s1		chebi:36300		formula	C14H19N3O9S
chebi:51211				alprenolol		PAZJSJFMUHDSTF-UHFFFAOYSA-N	Alfeprol	CC(C)NCC(O)COc1ccccc1CC=C	1-(2-Allylphenoxy)-3-isopropylamino-2-propanol	1-[2-(propen-2-ylphenoxy)]-3-(isopropylamino)propan-2-ol	alprenololum	1-(o-Allylphenoxy)-3-(isopropylamino)-2-propanol	InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3	C15H23NO2	alprenolol	249.34866		chebi:35681		wikipedia	Alprenolol;	;beilstein	1913441;	;lincs	LSM-1238;	;kegg	D07156;	;hmdb	HMDB15004;	;formula	C15H23NO2;	;drugbank	DB00866;	;cas	13655-52-2;	;patent	NL6612958	NL6605692;	;pmid	21958537	22841109	19882938	19203609;	;reaxys	1913441
chebi:92195				1-[(2R,3R)-2-[[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C5=CC6=C(C=C5)OCCO6)[C@@H](C)CO	674.766	YDFFDCBBGWXONN-MODXFSQWSA-N	InChI=1S/C35H38N4O8S/c1-22-19-39(23(2)21-40)34(41)27-11-7-13-29(37-35(42)36-28-12-6-9-24-8-4-5-10-26(24)28)33(27)47-32(22)20-38(3)48(43,44)25-14-15-30-31(18-25)46-17-16-45-30/h4-15,18,22-23,32,40H,16-17,19-21H2,1-3H3,(H2,36,37,42)/t22-,23+,32+/m1/s1	C35H38N4O8S				lincs	LSM-2234;	;formula	C35H38N4O8S
chebi:133067				S-(5-acetamido-2-hydroxyphenyl)cysteine zwitterion		InChI=1S/C11H14N2O4S/c1-6(14)13-7-2-3-9(15)10(4-7)18-5-8(12)11(16)17/h2-4,8,15H,5,12H2,1H3,(H,13,14)(H,16,17)	C=1(C=C(C=CC1O)NC(=O)C)SCC(C([O-])=O)[NH3+]	270.306	3-[(5-acetamido-2-hydroxyphenyl)sulfanyl]-2-azaniumylpropanoate	paracetamol cysteine conjugate zwitterion	cysteine S-paracetamol conjugate zwitterion	cysteine S-acetaminophen conjugate zwitterion	acetaminophen cysteine conjugate zwitterion	C11H14N2O4S	3-(cystein-S-yl)acetaminophen zwitterion	LLHICPSCVFRWDT-UHFFFAOYSA-N	3-(cystein-S-yl)paracetamol zwitterion		chebi:78608		formula	C11H14N2O4S
chebi:92896				2-cyano-3-[3-ethoxy-4-hydroxy-5-[(phenylthio)methyl]phenyl]-2-propenamide		C19H18N2O3S	354.425	InChI=1S/C19H18N2O3S/c1-2-24-17-10-13(8-14(11-20)19(21)23)9-15(18(17)22)12-25-16-6-4-3-5-7-16/h3-10,22H,2,12H2,1H3,(H2,21,23)	CCOC1=CC(=CC(=C1O)CSC2=CC=CC=C2)C=C(C#N)C(=O)N	YKLMGKWXBLSKPK-UHFFFAOYSA-N		chebi:24689		lincs	LSM-3139;	;formula	C19H18N2O3S
chebi:96971				(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		430.545	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CN=CC=C3)[C@@H](C)CO	InChI=1S/C22H34N6O3/c1-17-12-27(18(2)15-29)22(30)7-5-9-28-20(11-24-25-28)16-31-21(17)14-26(3)13-19-6-4-8-23-10-19/h4,6,8,10-11,17-18,21,29H,5,7,9,12-16H2,1-3H3/t17-,18-,21+/m0/s1	C22H34N6O3	BVMGYWBUQYFDAA-BBTUJRGHSA-N		chebi:24995		lincs	LSM-8350;	;formula	C22H34N6O3
chebi:17033		chebi:41124	chebi:13902	chebi:22875	chebi:13901	chebi:3102		biliverdin		8,12-bis(2-carboxyethyl)-2,7,13,17-tetramethyl-3,18-divinylbilin-1(19)(21H,24H)-dione	biliverdin	Biliverdin	Biliverdin IX alpha	Biliverdine	Biliverdin IXalpha	C33H34N4O6	CC1=C(CCC(O)=O)\\C(/N=C1/C=C1NC(=O)C(C=C)=C/1C)=C\\c1[nH]c(\\C=C2NC(=O)C(C)=C/2C=C)c(C)c1CCC(O)=O	QBUVFDKTZJNUPP-BBROENKCSA-N	582.64642	InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-	BILIVERDINE IX ALPHA				wikipedia	Biliverdin;	;beilstein	74351;	;pdbechem	BLA;	;kegg	C00500;	;hmdb	HMDB01008;	;formula	C33H34N4O6;	;cas	114-25-0;	;drugbank	DB02073;	;reaxys	74351;	;pmid	19617398	14977878
chebi:9725				Trimeprazine		CC(CN(C)C)CN1c2ccccc2Sc2ccccc12	InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3	Methylpromazine	298.447	Alimemazine	C18H22N2S	Trimeprazine	ZZHLYYDVIOPZBE-UHFFFAOYSA-N				cas	84-96-8;	;lincs	LSM-1599;	;kegg	D07125	C07172;	;formula	C18H22N2S
chebi:95802				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid (4-methylphenyl) ester		473.566	InChI=1S/C24H35N5O5/c1-17-7-9-21(10-8-17)34-24(32)27(4)14-22-18(2)12-29(19(3)15-30)23(31)6-5-11-28-13-20(16-33-22)25-26-28/h7-10,13,18-19,22,30H,5-6,11-12,14-16H2,1-4H3/t18-,19-,22-/m0/s1	C24H35N5O5	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)N=N2)[C@@H](C)CO	VOGIWUFDXLFNKS-IPJJNNNSSA-N		chebi:24995		lincs	LSM-7181;	;formula	C24H35N5O5
chebi:119410				LSM-30859		InChI=1S/C33H39N3O5S/c1-22-12-6-11-17-30(22)42(39,40)34(4)19-29-23(2)18-36(24(3)20-37)33(38)32-31(26-14-8-7-13-25(26)21-41-29)27-15-9-10-16-28(27)35(32)5/h6-17,23-24,29,37H,18-21H2,1-5H3/t23-,24-,29+/m1/s1	589.747	C33H39N3O5S	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4C)C5=CC=CC=C5N2C)[C@H](C)CO	IXIIOBNDFUZJEW-CWHUZLPRSA-N		chebi:46867		lincs	LSM-30859;	;formula	C33H39N3O5S
chebi:69180				trigochinin B		InChI=1S/C42H48O14/c1-21(2)41(55-37(48)29-18-14-11-15-19-29)33(51-25(6)44)23(4)40(49)30-20-22(3)32(50-24(5)43)42(30)38(54-36(47)28-16-12-10-13-17-28)39(9,56-42)34(52-26(7)45)31(40)35(41)53-27(8)46/h10-19,22-23,30-35,38,49H,1,20H2,2-9H3/t22-,23+,30-,31-,32-,33-,34-,35+,38+,39+,40-,41-,42+/m0/s1	[H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(C)=O)[C@@H](C)C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(C)=O)[C@](OC(=O)c1ccccc1)([C@@H]2OC(C)=O)C(C)=C)[C@@H]3OC(=O)c1ccccc1	C42H48O14	USLNOOFCHMVHFV-CXQXIBKHSA-N	776.82210				pmid	22122667;	;formula	C42H48O14
chebi:351351				6-chlorotrimethoprim		324.76300	HGDSWAFBFCKSIU-UHFFFAOYSA-N	6-chloro-5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine	6-chloro trimethoprim	InChI=1S/C14H17ClN4O3/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)18-14(17)19-13(8)16/h5-6H,4H2,1-3H3,(H4,16,17,18,19)	COc1cc(Cc2c(N)nc(N)nc2Cl)cc(OC)c1OC	C14H17ClN4O3	6-chloro-TMP				beilstein	762093;	;reaxys	762093;	;formula	C14H17ClN4O3;	;pmid	3608139	3377143
chebi:117600				N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		InChI=1S/C30H43N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h6-8,12-15,17,21-23,28,34H,9-11,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23-,28+/m0/s1	C30H43N3O5	525.681	LQSMEYMBJWSEPC-WYNJNVBPSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-29049;	;formula	C30H43N3O5
chebi:30459				tellanylium		hydridotellurium(1+)	HTe(+)	RJGCOINDZWXYSL-UHFFFAOYSA-N	tellanylium	InChI=1S/HTe/h1H/q+1	HTe	[Te+][H]	[TeH](+)	128.60794				gmelin	1485440;	;formula	HTe
chebi:60413				Ins-1-P-Cer(t18:0/2-OH-24:0)		IPC-C (C24)	C48H96NO13P	CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC	InChI=1S/C48H96NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(51)48(58)49-38(37-61-63(59,60)62-47-45(56)43(54)42(53)44(55)46(47)57)41(52)39(50)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-47,50-57H,3-37H2,1-2H3,(H,49,58)(H,59,60)/t38-,39-,40-,41-,42-,43-,44+,45+,46+,47-/m0/s1	(2S,3S,4S)-2-{[(2S)-2-hydroxytetracosanoyl]amino}-3,4-dihydroxyoctadecyl 1D-myo-inositol hydrogen phosphate	(2S,3S,4S)-2-{[(2S)-2-hydroxytetracosanoyl]amino}-3,4-dihydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate	926.24850	inositol-P-ceramide C	IPC-3 (C24)	WHEIQLYBLPWARO-KKGXJRIFSA-N	inositol-P-ceramide C (C24)	inositol-P-ceramide C (18:0/24:0)		chebi:60245		pmid	18296751	9368039;	;formula	C48H96NO13P
chebi:98027				N-[(2R,4aS,12aR)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-methoxybenzamide		IGRBOWQNYYEHHT-VTZPFEBOSA-N	C28H33N3O6	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)OC)CC(=O)NCC5CC5	InChI=1S/C28H33N3O6/c1-31-23-11-10-21(14-26(32)29-15-17-3-4-17)37-25(23)16-36-24-12-7-19(13-22(24)28(31)34)30-27(33)18-5-8-20(35-2)9-6-18/h5-9,12-13,17,21,23,25H,3-4,10-11,14-16H2,1-2H3,(H,29,32)(H,30,33)/t21-,23+,25+/m1/s1	507.579		chebi:22702		lincs	LSM-9406;	;formula	C28H33N3O6
chebi:5497				Glycosminine		236.269	ZDUVLDCZFKNYHH-UHFFFAOYSA-N	C15H12N2O	InChI=1S/C15H12N2O/c18-15-12-8-4-5-9-13(12)16-14(17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)	Glycosminine	O=c1[nH]c(Cc2ccccc2)nc2ccccc12				cas	4765-56-4;	;kegg	C10688;	;knapsack	C00026245	C00002168;	;formula	C15H12N2O
chebi:89964				PC(P-18:0/24:1(15Z))		InChI=1S/C50H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h20,22,42,45,49H,6-19,21,23-41,43-44,46-48H2,1-5H3/b22-20-,45-42-/t49-/m1/s1	Phosphatidylcholine(18:0/24:1)	Phosphatidylcholine(42:1)	GPCho(18:0/24:1n9)	FBDSXWIHBJVKBS-LFSKQVNVSA-N	C50H98NO7P	Lecithin	C([C@](CO/C=C\\CCCCCCCCCCCCCCCC)([H])OC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:0/24:1w9)	1-(1-Enyl-stearoyl)-2-nervonoyl-sn-glycero-3-phosphocholine	trimethyl(2-{[(2R)-3-[(1Z)-octadec-1-en-1-yloxy]-2-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)azanium	PC(18:0/24:1n9)	GPCho(42:1)	PC(18:0/24:1)	PC(42:1)	PC aa C42:1	Phosphatidylcholine(18:0/24:1n9)	PC(18:0/24:1w9)	856.291	GPCho(18:0/24:1)	GPCho(18:0/24:1w9)		chebi:36313		hmdb	HMDB11264;	;formula	C50H98NO7P
chebi:29571				dehydroabietic acid		[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)C(O)=O)C(C)C	NFWKVWVWBFBAOV-MISYRCLQSA-N	abieta-8,11,13-trien-18-oic acid	Dehydroabietic acid	1,2,3,4,4a,9,10,10a-Octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid	InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1	(-)-Dehydroabietic acid	300.43510	Abieta-8,11,13-trien-18-oic acid	C20H28O2	Dehydroabietate	13-Isopropylpodocarpa-8,11,13-trien-15-oic acid		chebi:25384		beilstein	2059290;	;kegg	C12078;	;formula	C20H28O2;	;lipid_maps_instance	LMPR0104050005;	;cas	1740-19-8;	;metacyc	CPD-8725;	;reaxys	2059290;	;pmid	19753653	21725812	22066445	22715727	21742316	21915937	17439666	12000325	22178236	22607315
chebi:44755				((2S,3aS,4R,6S)-4-(hydroxymethyl)-6-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)tetrahydrofuro[3,4-d][1,3]dioxol-2-yl)methylphosphonic acid		373.25532	C13H16N3O8P	((2S,3AS,4R,6S)-4-(HYDROXYMETHYL)-6-(4-OXO-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-TETRAHYDROFURO[3,4-D][1,3]DIOXOL-2-YL)METHYLPHOSPHONIC ACID	InChI=1S/C13H16N3O8P/c17-2-6-11-12(24-7(23-11)3-25(19,20)21)10(22-6)5-1-14-9-8(5)15-4-16-13(9)18/h1,4,6-7,10-12,14,17H,2-3H2,(H,15,16,18)(H2,19,20,21)/t6-,7-,10+,11-,12+/m1/s1	(1S)-1,4-anhydro-1-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,3-O-[(1S)-2-phosphonoethylidene]-D-ribitol	[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(c2c([H])n([H])c3c2nc([H])n([H])c3=O)[C@]2([H])O[C@@]([H])(O[C@]12[H])C([H])([H])P(=O)(O[H])O[H]	ZOEDLCUBOBTIHG-USQSKNHBSA-N				pdbechem	P1D;	;formula	C13H16N3O8P
chebi:31605				Ferric citrate (59 Fe)		C6H5O7.Fe	Ferric citrate (59 Fe)				cas	54063-42-2;	;kegg	D02464;	;formula	C6H5O7.Fe
chebi:18126		chebi:22032	chebi:8943	chebi:12756		S-acylglutathione		334.32600	S-Acylglutathione	N[C@@H](CCC(=O)N[C@@H](CSC([*])=O)C(=O)NCC(O)=O)C(O)=O	C11H16N3O7SR	S-acylglutathiones				kegg	C02589;	;formula	C11H16N3O7SR
chebi:4638				diphenidol		difenidolum	C21H27NO	1,1-diphenyl-4-piperidin-1-ylbutan-1-ol	309.44522	InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2	difenidol	Diphenidol	OGAKLTJNUQRZJU-UHFFFAOYSA-N	OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1	alpha,alpha-Diphenyl-1-piperidinebutanol	Diphenyl(3-(1-piperidyl)propyl)carbinol		chebi:26878		wikipedia	Diphenidol;	;beilstein	265884;	;lincs	LSM-2008;	;kegg	C06961	D03858;	;hmdb	HMDB15361;	;formula	C21H27NO;	;drugbank	DB01231;	;cas	972-02-1;	;patent	US2411664	GB683950;	;reaxys	265884;	;pmid	25596445	25573083
chebi:91815				3-(1,3-benzodioxol-5-yl)-1-(2,6-dimethyl-4-morpholinyl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-propanone		PLNPXYQHYDMAGY-UHFFFAOYSA-N	443.490	C24H29NO7	CC1CN(CC(O1)C)C(=O)CC(C2=CC3=C(C=C2)OCO3)C4=C(C=C(C=C4OC)OC)O	InChI=1S/C24H29NO7/c1-14-11-25(12-15(2)32-14)23(27)10-18(16-5-6-20-21(7-16)31-13-30-20)24-19(26)8-17(28-3)9-22(24)29-4/h5-9,14-15,18,26H,10-13H2,1-4H3		chebi:51683		lincs	LSM-1724;	;formula	C24H29NO7
chebi:133815				aurasperone C		592.548	BAIJEJFONPISHA-UHFFFAOYSA-N	InChI=1S/C31H28O12/c1-30(37)10-16(33)23-19(42-30)7-12-6-15(32)24(28(41-5)20(12)26(23)35)22-14-8-13(39-3)9-18(40-4)21(14)27(36)25-17(34)11-31(2,38)43-29(22)25/h6-9,32,35-38H,10-11H2,1-5H3	C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(CC(O3)(C)O)=O)C=4C(=C5C(=CC4O)C=C6C(=C5O)C(CC(O6)(C)O)=O)OC)OC	C31H28O12				chemspider	156260;	;pubchem	179521;	;formula	C31H28O12
chebi:93162				4-fluorobenzoic acid 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		402.828	C19H12ClFN2O3S	C1=CC=C(C(=C1)C2=NN=C(O2)SCC#CCOC(=O)C3=CC=C(C=C3)F)Cl	InChI=1S/C19H12ClFN2O3S/c20-16-6-2-1-5-15(16)17-22-23-19(26-17)27-12-4-3-11-25-18(24)13-7-9-14(21)10-8-13/h1-2,5-10H,11-12H2	JMXMKJYVWONUML-UHFFFAOYSA-N		chebi:36054		lincs	LSM-3479;	;formula	C19H12ClFN2O3S
chebi:31038				1,3,5-trimethoxybenzene		LKUDPHPHKOZXCD-UHFFFAOYSA-N	C9H12O3	COc1cc(OC)cc(OC)c1	phloroglucinol trimethyl ether	1,3,5-trimethoxybenzene	168.18980	InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3	sym-trimethoxybenzene		chebi:51683		beilstein	1307993;	;lincs	LSM-24973;	;kegg	D01792;	;hmdb	HMDB59963;	;formula	C9H12O3;	;cas	621-23-8;	;pmid	5680620	19812218;	;reaxys	1307993
chebi:50625				(S)-2-methylbutan-1-ol		InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1	CC[C@H](C)CO	(2S)-2-methyl-1-butanol	(S)-(-)-2-methyl-1-butanol	(2S)-2-methylbutan-1-ol	88.14818	QPRQEDXDYOZYLA-YFKPBYRVSA-N	C5H12O	(S)-2-methyl-1-butanol		chebi:48945		cas	1565-80-6;	;beilstein	1718809;	;gmelin	719683;	;formula	C5H12O
chebi:130789				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		632.791	InChI=1S/C36H48N4O6/c1-25-21-40(26(2)24-41)36(43)32-20-30(38-35(42)29-15-17-37-18-16-29)11-14-33(32)46-27(3)8-6-7-19-45-34(25)23-39(4)22-28-9-12-31(44-5)13-10-28/h9-18,20,25-27,34,41H,6-8,19,21-24H2,1-5H3,(H,38,42)/t25-,26-,27-,34-/m1/s1	C36H48N4O6	SACXWSAQDFIOTK-CYCDCDHJSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC		chebi:24995		lincs	LSM-42338;	;formula	C36H48N4O6
chebi:121369				4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoic acid [2-(cyclopropylamino)-2-oxoethyl] ester		C1CC1NC(=O)COC(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC4=C(C=C3)OCCO4	C20H20N2O7S	432.449	InChI=1S/C20H20N2O7S/c23-19(21-14-5-6-14)12-29-20(24)13-1-3-15(4-2-13)22-30(25,26)16-7-8-17-18(11-16)28-10-9-27-17/h1-4,7-8,11,14,22H,5-6,9-10,12H2,(H,21,23)	SWMPVBUFKXOMHF-UHFFFAOYSA-N		chebi:36054		lincs	LSM-32812;	;formula	C20H20N2O7S
chebi:27958		chebi:3801	chebi:41642	chebi:23346		cocaine		C17H21NO4	methyl benzoylecgonine	l-Cocain	methyl [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate	[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C	Cocain	2-methyl-3beta-hydroxy-1alphaH,5alphaH-tropane-2beta-carboxylate benzoate (ester)	cocainum	COCAINE	l-cocaine	(-)-cocaine	methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate	Benzoylmethylecgonine	303.35290	Cocaina	Neurocaine	[1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid, methyl ester	ZPUCINDJVBIVPJ-LJISPDSOSA-N	InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1	(1R,2R,3S,5S)-2-(methoxycarbonyl)tropan-3-yl benzoate	Cocaine	Kokain	beta-Cocain		chebi:25248	chebi:36054		wikipedia	Cocaine;	;pdbechem	COC;	;kegg	D00110	C01416;	;formula	C17H21NO4;	;beilstein	91034	3621912	5291037;	;metacyc	CPD-9776;	;knapsack	C00002285;	;reaxys	91034	5291037;	;cas	50-36-2;	;gmelin	170209;	;drugbank	DB00907;	;pmid	21150772	11416615	11853120	14962054	19536276	17551070	25303034
chebi:27374		chebi:6254	chebi:19206		1L-chiro-inositol		(-)-Inositol	180.15588	CDAISMWEOUEBRE-SHFUYGGZSA-N	C6H12O6	1L-chiro-inositol	L-Inositol	(1R,2R,3R,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol	1,2,4/3,5,6-cyclohexanehexol	O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m1/s1		chebi:23098		cas	551-72-4;	;kegg	C06151;	;formula	C6H12O6
chebi:36473				gammacerane		QDUDLLAGYKHBNK-QPYQYMOUSA-N	412.73388	[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CCCC(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C	InChI=1S/C30H52/c1-25(2)15-9-17-27(5)21(25)13-19-29(7)23(27)11-12-24-28(6)18-10-16-26(3,4)22(28)14-20-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22-,23+,24+,27-,28-,29+,30+/m0/s1	C30H52	gammacerane				beilstein	2562711;	;formula	C30H52;	;lipid_maps_instance	LMPR0106220002
chebi:68214				Gemmacolide L, (rel)-		[H][C@@]12OC(=O)[C@H](C)[C@@]1(O)[C@@H](OC(C)=O)[C@]1([H])[C@@](C)([C@H](OC(=O)COC(=O)CC(C)C)\\C=C/C(=C)[C@@H]2Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@]11CO1	YISWRMKMJWQNKQ-ISCLDJKTSA-N	InChI=1S/C38H51ClO16/c1-17(2)13-25(43)48-15-27(45)53-24-12-11-19(5)28(39)31-38(47,20(6)35(46)55-31)34(52-23(9)42)30-36(24,10)32(51-22(8)41)29(50-21(7)40)33(37(30)16-49-37)54-26(44)14-18(3)4/h11-12,17-18,20,24,28-34,47H,5,13-16H2,1-4,6-10H3/b12-11-/t20-,24?,28-,29+,30+,31-,32-,33+,34-,36+,37-,38-/m0/s1	799.25500	C38H51ClO16				pmid	21721519;	;formula	C38H51ClO16
chebi:33190		chebi:14564	chebi:11877	chebi:20180		3-oxopropanoate		formylacetate	C3H3O3	OAKURXIZZOAYBC-UHFFFAOYSA-M	87.05412	InChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)/p-1	3-oxopropanoate	malonic semialdehyde	[H]C(=O)CC([O-])=O		chebi:35973		um-bbd_compid	c0287;	;kegg	C00222;	;gmelin	1997238;	;formula	C3H3O3	87.05412
chebi:118486				2-[(2R,3R,6R)-3-[[anilino(oxo)methyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid		C1=CC=C(C=C1)NC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)O	InChI=1S/C15H18N2O5/c18-9-13-12(7-6-11(22-13)8-14(19)20)17-15(21)16-10-4-2-1-3-5-10/h1-7,11-13,18H,8-9H2,(H,19,20)(H2,16,17,21)/t11-,12+,13-/m0/s1	C15H18N2O5	IZNXMLLZVKASMZ-XQQFMLRXSA-N	306.314				lincs	LSM-29935;	;formula	C15H18N2O5
chebi:99633				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)OC[C@H]1C)C)OC)C	C27H35N3O5	InChI=1S/C27H35N3O5/c1-6-25(31)30-15-18(2)24(34-5)16-29(4)27(33)22-13-12-21(14-23(22)35-17-19(30)3)28-26(32)20-10-8-7-9-11-20/h7-14,18-19,24H,6,15-17H2,1-5H3,(H,28,32)/t18-,19-,24+/m1/s1	OTFQVXLKCTXKNS-IECBHUPTSA-N	481.585		chebi:24995		lincs	LSM-11012;	;formula	C27H35N3O5
chebi:79531				1,2,3,4,4a,9,10,10a-Octahydro-6-hydroxy-7-isopropyl-1,4a-dimethyl-1-phenanthrenemethanol		InChI=1S/C20H30O2/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h10-11,13,18,21-22H,5-9,12H2,1-4H3	302.45100	ZSMYLYMVTJVQIR-UHFFFAOYSA-N	C20H30O2	CC(C)c1cc2CCC3C(C)(CO)CCCC3(C)c2cc1O				kegg	C15008;	;formula	C20H30O2
chebi:117734				N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C32H46N4O5	YDCDOYMHDVYTIM-NULUGNBJSA-N	InChI=1S/C32H46N4O5/c1-22-18-36(23(2)21-37)32(39)28-17-27(34-31(38)26-12-14-33-15-13-26)10-11-29(28)41-24(3)7-5-6-16-40-30(22)20-35(4)19-25-8-9-25/h10-15,17,22-25,30,37H,5-9,16,18-21H2,1-4H3,(H,34,38)/t22-,23-,24-,30-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CC4	566.733		chebi:24995		lincs	LSM-29183;	;formula	C32H46N4O5
chebi:114495				5-bromo-4-chloro-2-[[(4-fluorophenyl)methylamino]methylidene]-1H-indol-3-one		C16H11BrClFN2O	WOQSVWLREOWALN-UHFFFAOYSA-N	C1=CC(=CC=C1CNC=C2C(=O)C3=C(N2)C=CC(=C3Cl)Br)F	InChI=1S/C16H11BrClFN2O/c17-11-5-6-12-14(15(11)18)16(22)13(21-12)8-20-7-9-1-3-10(19)4-2-9/h1-6,8,20-21H,7H2	381.627				lincs	LSM-25956;	;formula	C16H11BrClFN2O
chebi:31662				Haemanthidine		C17H19NO5	ZSTPNQLNQBRLQF-MTJLQIHRSA-N	CO[C@H]1C[C@@H]2N3C[C@H](O)[C@@]2(C=C1)c1cc2OCOc2cc1C3O	317.337	Haemanthidine	InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14+,15+,16?,17+/m1/s1	Hemanthidine				cas	466-73-9;	;kegg	C12174;	;knapsack	C00024425	C00024391;	;formula	C17H19NO5
chebi:15896		chebi:19876	chebi:1376	chebi:11690		3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione		316.39150	C19H24O4	YUHVBHDSVLKFNI-NJSLBKSFSA-N	[H][C@@]1(CCc2c(C)ccc(O)c2O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]	InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1	3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione	3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione				pdbechem	SDT;	;kegg	C04793;	;formula	C19H24O4;	;lipid_maps_instance	LMST02020062;	;reaxys	21218726;	;pmid	20448045
chebi:46708				oct-1-ene		oct-1-ene	1-caprylene	alpha-octene	1-octene	caprylene	CCCCCCC=C	112.21264	C8H16	InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3	KWKAKUADMBZCLK-UHFFFAOYSA-N	1-C8H16	n-1-octene	alpha-octylene		chebi:46709		wikipedia	1-Octene;	;cas	111-66-0;	;hmdb	HMDB32449;	;formula	C8H16;	;gmelin	2825;	;beilstein	1734497;	;reaxys	1734497;	;pmid	23822166	23763205
chebi:119870				2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)thio]-N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]acetamide		GPRJQOQOYLDMRI-UHFFFAOYSA-N	InChI=1S/C15H19N5O2S4/c1-4-20-12(22)11-9(6-8(3)25-11)16-14(20)24-7-10(21)17-13-18-19-15(26-13)23-5-2/h8H,4-7H2,1-3H3,(H,17,18,21)	C15H19N5O2S4	429.609	CCN1C(=O)C2=C(CC(S2)C)N=C1SCC(=O)NC3=NN=C(S3)SCC				lincs	LSM-31314;	;formula	C15H19N5O2S4
chebi:2613				Altanserin		InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)	Altanserin	SMYALUSCZJXWHG-UHFFFAOYSA-N	C22H22FN3O2S	411.494	Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1				cas	76330-71-7;	;lincs	LSM-1987;	;kegg	C11734;	;formula	C22H22FN3O2S
chebi:31307				Bropirimine		CIUUIPMOFZIWIZ-UHFFFAOYSA-N	C10H8BrN3O	InChI=1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)	266.094	Bropirimine	Nc1nc(=O)c(Br)c([nH]1)-c1ccccc1				cas	56741-95-8;	;pdbechem	977;	;kegg	D01666	C13127;	;formula	C10H8BrN3O
chebi:90923				tenofovir alafenamide fumarate		C46H62N12O14P2	bis{propan-2-yl N-[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]-L-alaninate} (2E)-but-2-enedioate	GS-7340-03	1069.006	SVUJNSGGPUCLQZ-FQQAACOVSA-N	InChI=1S/2C21H29N6O5P.C4H4O4/c2*1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27;5-3(6)1-2-4(7)8/h2*5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*15-,16+,33+;/m11./s1	TAF	tenofovir alafenamide hemifumarate	bis{9-[(2R,5S,7E)-2,7,10-trimethyl-5,8-dioxo-5-phenoxy-3,9-dioxa-6-aza-5lambda5-phosphaundecan-1-yl]-9H-purin-6-aminium} (2E)-but-2-enedioate	C(/C=C/C(O)=O)(O)=O.N1=CN=C2C(=C1N)N=CN2C[C@H](OC[P@](N[C@H](C(OC(C)C)=O)C)(=O)OC3=CC=CC=C3)C.N1=CN=C2C(=C1N)N=CN2C[C@H](OC[P@](N[C@H](C(OC(C)C)=O)C)(=O)OC3=CC=CC=C3)C				wikipedia	Tenofovir_alafenamide;	;kegg	D10605;	;formula	C46H62N12O14P2;	;cas	1392275-56-7;	;drugbank	DB09299;	;pmid	25965310	26640223	26658300	24289800	26503655	25134808	25102336	25745115;	;reaxys	23336042
chebi:84749				beta-D-galactosyl-N-(hexacosanoyl)sphingosine		DOIOUJPHIXRQFM-JHCBZXGBSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	840.30710	N-[(2S,3R,4E)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]hexacosanamide	InChI=1S/C50H97NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h37,39,43-45,47-50,52-53,55-57H,3-36,38,40-42H2,1-2H3,(H,51,54)/b39-37+/t43-,44+,45+,47-,48-,49+,50+/m0/s1	Galbeta-Cer(d18:1/26:0)	C50H97NO8	GalCer(d18:1/26:0)		chebi:18390		formula	C50H97NO8;	;lipid_maps_instance	LMSP0501AC06
chebi:49401				3,4-dichlorobenzoic acid		C7H4Cl2O2	191.01100	VPHHJAOJUJHJKD-UHFFFAOYSA-N	InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)	3,4-dichlorobenzoic acid	OC(=O)c1ccc(Cl)c(Cl)c1		chebi:23134		cas	51-44-5;	;pdbechem	34Z;	;reaxys	2044777;	;formula	C7H4Cl2O2;	;pmid	7766130
chebi:118491				N-cyclobutyl-2-[(2R,5R,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide		C1CC(C1)NC(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	NFGCCTFMVYXSBN-DJIMGWMZSA-N	InChI=1S/C18H25FN2O5S/c19-12-4-7-15(8-5-12)27(24,25)21-16-9-6-14(26-17(16)11-22)10-18(23)20-13-2-1-3-13/h4-5,7-8,13-14,16-17,21-22H,1-3,6,9-11H2,(H,20,23)/t14-,16-,17-/m1/s1	400.467	C18H25FN2O5S				lincs	LSM-29940;	;formula	C18H25FN2O5S
chebi:64453				alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-D-GlcNAc		alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose	1042.93670	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C39H66N2O30/c1-9(46)40-17-23(53)30(14(5-44)66-35(17)69-31-15(6-45)63-34(60)18(41-10(2)47)32(31)70-38-29(59)25(55)21(51)13(4-43)65-38)68-39-33(71-37-27(57)19(49)11(48)7-61-37)26(56)22(52)16(67-39)8-62-36-28(58)24(54)20(50)12(3-42)64-36/h11-39,42-45,48-60H,3-8H2,1-2H3,(H,40,46)(H,41,47)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23-,24+,25+,26+,27-,28+,29+,30-,31-,32-,33+,34?,35+,36+,37+,38-,39+/m1/s1	C39H66N2O30	alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc	HKWJHEOVSGFYEH-QUJWUKQZSA-N	alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-N-acetyl-D-glucosamine				formula	C39H66N2O30
chebi:128453				N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-fluoro-N-propan-2-ylbenzamide		InChI=1S/C23H27FN2O3/c1-15(2)25(23(29)18-9-11-19(24)12-10-18)13-20-22(17-7-5-4-6-8-17)21(14-27)26(20)16(3)28/h4-12,15,20-22,27H,13-14H2,1-3H3/t20-,21+,22-/m1/s1	398.471	CC(C)N(C[C@@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F	C23H27FN2O3	WDEIHSYLMKRAJI-BHIFYINESA-N				lincs	LSM-40008;	;formula	C23H27FN2O3
chebi:27795		chebi:22839	chebi:10416		beta-erythroidine		InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3/t13-,16-/m0/s1	CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=C3CC(=O)OC1	(4bS,6R)-6-methoxy-1,4,6,10,12,13-hexahydro-3H,5H-pyrano[4',3':3,4]pyrido[2,1-i]indol-3-one	C16H19NO3	(+)-beta-erythroidine	PXWINCSLFXUWBZ-BBRMVZONSA-N	273.32700	12,13-didehydro-13,14-dihydro-alpha-erythroidine		chebi:18946		kegg	C06532;	;formula	C16H19NO3;	;cas	466-81-9;	;patent	US2385266	US2407713	US2373952;	;pmid	16898793	16550620	21018227	15437298;	;knapsack	C00001854;	;reaxys	36194
chebi:130932				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C37H52F3N3O5	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	675.822	InChI=1S/C37H52F3N3O5/c1-25-21-43(26(2)24-44)36(46)32-20-31(41-35(45)29-11-6-5-7-12-29)17-18-33(32)48-27(3)10-8-9-19-47-34(25)23-42(4)22-28-13-15-30(16-14-28)37(38,39)40/h13-18,20,25-27,29,34,44H,5-12,19,21-24H2,1-4H3,(H,41,45)/t25-,26+,27-,34-/m0/s1	RGDWZLATWUCGFS-FBTROWELSA-N		chebi:24995		lincs	LSM-42480;	;formula	C37H52F3N3O5
chebi:4823				ergosine		(5'alpha)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-3',6',18-trioxoergotaman	Ergosine	547.64548	InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1	(5'alpha)-12'-hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxoergotaman	C30H37N5O5	(5'alpha)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione	NESVMZOPWPCFAU-ZPRCMDFASA-N	[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)c34				wikipedia	Ergosine;	;beilstein	102152;	;kegg	C09167;	;formula	C30H37N5O5;	;cas	561-94-4;	;pmid	6895228	22968686	447932	2870157;	;knapsack	C00001723;	;reaxys	102152
chebi:6056				Isosamidin		InChI=1S/C21H22O7/c1-11(2)10-16(24)27-19-17-14(28-21(4,5)20(19)25-12(3)22)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m1/s1	CC(=O)O[C@@H]1[C@H](OC(=O)C=C(C)C)c2c(OC1(C)C)ccc1ccc(=O)oc21	Isosamidin	VPDWBGHNQKUFNN-WOJBJXKFSA-N	386.396	C21H22O7				cas	53023-18-0;	;kegg	C09270;	;knapsack	C00002478;	;formula	C21H22O7
chebi:111609				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		TWHSADQACYCNBZ-HBUWYVDXSA-N	InChI=1S/C21H27N5O4/c1-13-11-26(14(2)12-27)21(29)15-5-4-6-16(19(15)30-18(13)10-22-3)25-20(28)17-9-23-7-8-24-17/h4-9,13-14,18,22,27H,10-12H2,1-3H3,(H,25,28)/t13-,14-,18-/m1/s1	C21H27N5O4	413.471	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CNC)[C@H](C)CO		chebi:37622		lincs	LSM-23023;	;formula	C21H27N5O4
chebi:125685				LSM-37254		InChI=1S/C18H21N5O3/c24-17(4-2-1-3-5-18(25)23-26)22-21-10-14-6-8-15(9-7-14)16-11-19-13-20-12-16/h6-13,26H,1-5H2,(H,22,24)(H,23,25)	355.392	IMLRCIJPRAFHAV-UHFFFAOYSA-N	C18H21N5O3	C1=CC(=CC=C1C=NNC(=O)CCCCCC(=O)NO)C2=CN=CN=C2				lincs	LSM-37254;	;formula	C18H21N5O3
chebi:114490				4-[[2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylthio)-1-oxoethyl]amino]benzoic acid butyl ester		InChI=1S/C23H24N4O3S/c1-2-3-14-30-22(29)16-8-10-17(11-9-16)25-21(28)15-31-23-26-19-7-5-4-6-18(19)20-12-13-24-27(20)23/h4-11,13,20H,2-3,12,14-15H2,1H3,(H,25,28)	LIUBRVKLSBHUPW-UHFFFAOYSA-N	436.529	C23H24N4O3S	CCCCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC3=CC=CC=C3C4N2N=CC4		chebi:48470		lincs	LSM-25951;	;formula	C23H24N4O3S
chebi:74544				1-oleoyl-sn-glycero-3-phosphate(2-)		CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O	1-(Z)-octadec-9-enoyl-sn-glycero-3-phosphate(2-)	1-(9Z)-octadecenoyl-sn-glycero-3-phosphate(2-)	1-(9Z-octadecenoyl)-sn-glycero-3-phosphate	1-oleoylglycero-3-phosphate(2-)	(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate	434.50390	C21H39O7P	WRGQSWVCFNIUNZ-GDCKJWNLSA-L	InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/p-2/b10-9-/t20-/m1/s1		chebi:57970	chebi:84973		formula	C21H39O7P
chebi:72554				Ins-1-P-Cer(d20:0/16:0)(1-)		WCQSACMVRHUITM-SUCBYGEVSA-M	IPC-A 20:0/16:0	C42H83NO11P	InChI=1S/C42H84NO11P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-35(44)34(33-53-55(51,52)54-42-40(49)38(47)37(46)39(48)41(42)50)43-36(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h34-35,37-42,44,46-50H,3-33H2,1-2H3,(H,43,45)(H,51,52)/p-1/t34-,35+,37-,38-,39+,40+,41+,42-/m0/s1	inositol-P-ceramide-A (20:0/16:0)	809.08280	CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC	(2S,3R)-2-(hexadecanoylamino)-3-hydroxyicosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate		chebi:72460	chebi:75477		formula	C42H83NO11P
chebi:67906				Varv E		CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)C(C)C)[C@@H](C)O)[C@@H](C)O	C117H179N35O39S6	2892.27400	InChI=1S/C117H179N35O39S6/c1-13-53(8)88-110(185)139-69-44-192-193-45-70-100(175)136-68(43-154)99(174)138-71-46-194-196-48-73(142-113(188)91(56(11)157)147-96(171)62(26-27-85(166)167)129-81(162)39-126-94(69)169)103(178)144-86(51(4)5)108(183)128-37-80(161)124-38-84(165)143-89(54(9)155)111(186)141-72(101(176)134-64(35-79(119)160)97(172)149-92(57(12)158)116(191)152-31-17-23-75(152)105(180)127-41-83(164)131-70)47-195-197-49-74(140-109(184)87(52(6)7)145-106(181)76-24-18-30-151(76)115(190)66(135-98(173)67(42-153)137-102(71)177)33-58-36-123-60-21-15-14-20-59(58)60)104(179)148-90(55(10)156)112(187)132-61(22-16-28-122-117(120)121)95(170)133-63(34-78(118)159)93(168)125-40-82(163)130-65(32-50(2)3)114(189)150-29-19-25-77(150)107(182)146-88/h14-15,20-21,36,50-57,61-77,86-92,123,153-158H,13,16-19,22-35,37-49H2,1-12H3,(H2,118,159)(H2,119,160)(H,124,161)(H,125,168)(H,126,169)(H,127,180)(H,128,183)(H,129,162)(H,130,163)(H,131,164)(H,132,187)(H,133,170)(H,134,176)(H,135,173)(H,136,175)(H,137,177)(H,138,174)(H,139,185)(H,140,184)(H,141,186)(H,142,188)(H,143,165)(H,144,178)(H,145,181)(H,146,182)(H,147,171)(H,148,179)(H,149,172)(H,166,167)(H4,120,121,122)/t53-,54+,55+,56+,57+,61-,62-,63-,64-,65-,66?,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,86-,87-,88-,89-,90-,91-,92-/m0/s1	VIWCOOBKWHFMOF-BWWDGLDISA-N		chebi:15841		pmid	21434649;	;formula	C117H179N35O39S6
chebi:75170				zaragozic acid A		InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29+,33-,34+,35-/m0/s1	1S-((4S-acetoxy-5R-methyl-3-methylene-6-phenylhexyl)-6-(E)-4S,6S-dimethyloct-2-enoyloxy)-4,7S-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3S,4S,5R-tricarboxylic acid	Squalestatin 1	C35H46O14	CC[C@H](C)C[C@H](C)\\C=C\\C(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@H](C(O)=O)[C@@](O)(C(O)=O)[C@@]1(O2)C(O)=O	DFKDOZMCHOGOBR-NCSQYGPNSA-N	690.73130		chebi:27093	chebi:47622	chebi:26878		wikipedia	Zaragozic_acid;	;pdbechem	ZGA;	;formula	C35H46O14;	;lipid_maps_instance	LMPK00000001;	;cas	142561-96-4;	;pmid	12391282	7811707	8002393	1601846	21183681	23485731	9647670	10987953	22474324	9730906	9083051	20722739;	;reaxys	5848265
chebi:91440				N-(4-methoxyphenyl)sulfonyl-N-[2-[2-(1-oxido-4-pyridin-1-iumyl)ethenyl]phenyl]acetamide		InChI=1S/C22H20N2O5S/c1-17(25)24(30(27,28)21-11-9-20(29-2)10-12-21)22-6-4-3-5-19(22)8-7-18-13-15-23(26)16-14-18/h3-16H,1-2H3	CC(=O)N(C1=CC=CC=C1C=CC2=CC=[N+](C=C2)[O-])S(=O)(=O)C3=CC=C(C=C3)OC	OCKHRKSTDPOHEN-UHFFFAOYSA-N	424.472	C22H20N2O5S		chebi:35358		lincs	LSM-1192;	;formula	C22H20N2O5S
chebi:103294				LSM-14638		InChI=1S/C24H33N3O4/c1-3-7-17-10-11-19-22-21(23(30)25-12-16-8-5-4-6-9-16)18(14-28)20(27(22)15(2)29)13-26(19)24(17)31/h3,7,10-11,16,18,20-22,28H,4-6,8-9,12-14H2,1-2H3,(H,25,30)/t18-,20-,21+,22+/m1/s1	C24H33N3O4	427.537	CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3C(=O)C)CN2C1=O)CO)C(=O)NCC4CCCCC4	NJGAJUNFGSSUAO-YJMBLLCNSA-N		chebi:46770		lincs	LSM-14638;	;formula	C24H33N3O4
chebi:45879				1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethanone		197.23442	CLBJJWUUSJAAPJ-UHFFFAOYSA-N	InChI=1S/C9H15N3O2/c1-9(2,3)8-12-11-7(14-8)6(13)5-10-4/h10H,5H2,1-4H3	1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-2-(METHYLAMINO)ETHANONE	[H]N(C([H])([H])[H])C([H])([H])C(=O)c1nnc(o1)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]	C9H15N3O2	1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethanone				pdbechem	STX;	;formula	C9H15N3O2
chebi:77200				(10E,12Z)-octadecadienoate		(10cis,12trans)-CLA(1-)	(10E,12Z)-conjugated linoleate	(10E,12Z)-CLA(1-)	GKJZMAHZJGSBKD-NMMTYZSQSA-M	C18H31O2	279.43810	10cis,12trans-C18:2(1-)	(10E,12Z)-octadeca-10,12-dienoate	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/p-1/b7-6-,9-8+	(10E,12Z)-octadecadienoate	CCCCC\\C=C/C=C/CCCCCCCCC([O-])=O		chebi:76567	chebi:57560		formula	C18H31O2
chebi:6117				Kawain		COC1=CC(=O)O[C@H](C1)\\C=C\\c1ccccc1	XEAQIWGXBXCYFX-GUOLPTJISA-N	230.260	Kawain	C14H14O3	InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m0/s1		chebi:35618	chebi:75885		cas	500-64-1;	;kegg	C09947	D08096;	;knapsack	C00003000;	;formula	C14H14O3
chebi:115780				N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		InChI=1S/C25H35N3O5S/c1-17-7-10-21(11-8-17)34(30,31)26-20-9-12-22-23(13-20)33-16-19(3)27(4)14-18(2)24(32-6)15-28(5)25(22)29/h7-13,18-19,24,26H,14-16H2,1-6H3/t18-,19+,24-/m0/s1	GCVUEFRAKHDCHL-GLDPYIMESA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)C	489.630	C25H35N3O5S		chebi:24995		lincs	LSM-27237;	;formula	C25H35N3O5S
chebi:51867				methyl ketone		methyl ketones		chebi:17087		
chebi:107750				1-(4-fluorophenyl)-2-[(2-propyl-4-quinazolinyl)thio]ethanone		340.416	BXUDTGUACXXLEB-UHFFFAOYSA-N	CCCC1=NC2=CC=CC=C2C(=N1)SCC(=O)C3=CC=C(C=C3)F	InChI=1S/C19H17FN2OS/c1-2-5-18-21-16-7-4-3-6-15(16)19(22-18)24-12-17(23)13-8-10-14(20)11-9-13/h3-4,6-11H,2,5,12H2,1H3	C19H17FN2OS		chebi:76224		lincs	LSM-19127;	;formula	C19H17FN2OS
chebi:130986				[(3aS,4R,9bS)-8-(2-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		456.507	InChI=1S/C24H22F2N2O3S/c25-19-6-2-1-5-16(19)15-9-10-21-18(13-15)24-17(22(14-29)27-21)11-12-28(24)32(30,31)23-8-4-3-7-20(23)26/h1-10,13,17,22,24,27,29H,11-12,14H2/t17-,22-,24-/m0/s1	C1CN([C@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC=CC=C4F)CO)S(=O)(=O)C5=CC=CC=C5F	GIZIALDZCCRAES-OWSXEPHWSA-N	C24H22F2N2O3S				lincs	LSM-42534;	;formula	C24H22F2N2O3S
chebi:101844				(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(2-pyridin-4-ylethyl)-4-[3-(3-pyridinyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		YESIXAXFOCXQOM-GIEABIOQSA-N	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CN=CC=C4)C(=O)NCCC5=CC=NC=C5	569.719	C32H35N5O3S	InChI=1S/C32H35N5O3S/c1-32(2,3)41(40)37-21-26-19-27(31(39)35-16-11-22-9-14-33-15-10-22)36-30(29(26)28(37)12-17-38)24-7-4-6-23(18-24)25-8-5-13-34-20-25/h4-10,13-15,18-20,28,38H,11-12,16-17,21H2,1-3H3,(H,35,39)/t28-,41-/m1/s1				lincs	LSM-13206;	;formula	C32H35N5O3S
chebi:115704				N-[[2-methyl-1-(phenylmethyl)-3-indolyl]methylideneamino]-5-nitro-2-pyridinamine		385.419	CC1=C(C2=CC=CC=C2N1CC3=CC=CC=C3)C=NNC4=NC=C(C=C4)[N+](=O)[O-]	DTSYLCWIQGTBHQ-UHFFFAOYSA-N	InChI=1S/C22H19N5O2/c1-16-20(14-24-25-22-12-11-18(13-23-22)27(28)29)19-9-5-6-10-21(19)26(16)15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,23,25)	C22H19N5O2				lincs	LSM-27161;	;formula	C22H19N5O2
chebi:93978				LSM-4563		CCC1=C2COC(CC2=C3C(=C(OC3=N1)C(=O)C4=CC=CC=C4)N)(C)C	MKMOAAUKKIBCGE-UHFFFAOYSA-N	InChI=1S/C21H22N2O3/c1-4-15-14-11-25-21(2,3)10-13(14)16-17(22)19(26-20(16)23-15)18(24)12-8-6-5-7-9-12/h5-9H,4,10-11,22H2,1-3H3	C21H22N2O3	350.412		chebi:76224		lincs	LSM-4563;	;formula	C21H22N2O3
chebi:3605				chloramphenicol palmitate		CAP-palmitate	C27H42Cl2N2O6	Chloramphenicol palmitate	Chloromycetin palmitate	InChI=1S/C27H42Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,33H,2-15,20H2,1H3,(H,30,34)/t23-,25-/m1/s1	561.53800	(2R,3R)-2-[(dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl hexadecanoate	CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O	Quemicetina	PXKHGMGELZGJQE-ILBGXUMGSA-N	Detreopal	chloramphenicol monopalmitate		chebi:25835		cas	530-43-8;	;kegg	D01072	C11726;	;formula	C27H42Cl2N2O6;	;drugbank	DB00446;	;beilstein	2826438;	;patent	US2662906
chebi:108793				N-(2-aminophenyl)-4-[[[(2S,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		559.700	C32H41N5O4	SREUWAAPQJIJAQ-DKGMKSHISA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@H](C)CO	InChI=1S/C32H41N5O4/c1-21-17-37(22(2)20-38)32(40)25-9-8-12-28(35(3)4)30(25)41-29(21)19-36(5)18-23-13-15-24(16-14-23)31(39)34-27-11-7-6-10-26(27)33/h6-16,21-22,29,38H,17-20,33H2,1-5H3,(H,34,39)/t21-,22+,29+/m0/s1		chebi:22702		lincs	LSM-20192;	;formula	C32H41N5O4
chebi:110018				(2S,3R)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C29H31FN4O3	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)F)[C@H](C)CO	502.581	XTWZIVUPDNYJMX-LGVUCKNBSA-N	InChI=1S/C29H31FN4O3/c1-20-16-34(21(2)19-35)29(36)26-13-24(7-6-22-5-4-12-31-14-22)15-32-28(26)37-27(20)18-33(3)17-23-8-10-25(30)11-9-23/h4-5,8-15,20-21,27,35H,16-19H2,1-3H3/t20-,21-,27-/m1/s1				lincs	LSM-21445;	;formula	C29H31FN4O3
chebi:109915				N-[[(2S,3R)-8-(4-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide		DGDCFHNDGOPSJV-MPCDZSKCSA-N	499.562	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)C4=CN=CC=C4)[C@H](C)CO	InChI=1S/C28H29N5O4/c1-18-15-33(19(2)17-34)28(36)24-11-23(21-8-6-20(12-29)7-9-21)14-31-26(24)37-25(18)16-32(3)27(35)22-5-4-10-30-13-22/h4-11,13-14,18-19,25,34H,15-17H2,1-3H3/t18-,19-,25-/m1/s1	C28H29N5O4				lincs	LSM-21342;	;formula	C28H29N5O4
chebi:119948				1-tert-butyl-3-[[(2-chlorophenyl)-oxomethyl]amino]thiourea		InChI=1S/C12H16ClN3OS/c1-12(2,3)14-11(18)16-15-10(17)8-6-4-5-7-9(8)13/h4-7H,1-3H3,(H,15,17)(H2,14,16,18)	WBWZXEJWTHZRLM-UHFFFAOYSA-N	285.794	C12H16ClN3OS	CC(C)(C)NC(=S)NNC(=O)C1=CC=CC=C1Cl				lincs	LSM-31391;	;formula	C12H16ClN3OS
chebi:34115				1-O-hexadecyl-sn-glycerol		1-O-Hexadecyl-sn-glycerol	Glycerol hexadecyl ether	CCCCCCCCCCCCCCCCOC[C@@H](O)CO	OOWQBDFWEXAXPB-IBGZPJMESA-N	1-O-Hexadecylglycerol	InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3/t19-/m0/s1	Chimyl alcohol	316.51910	C19H40O3	(2S)-3-(hexadecyloxy)propane-1,2-diol	1-O-hexadecyl-sn-glycerol		chebi:15850	chebi:76061		beilstein	1724516;	;cas	506-03-6;	;kegg	C13859;	;formula	C19H40O3
chebi:80558				Dechloroethylcyclophosphamide		DZKGMGPLDJOVCX-UHFFFAOYSA-N	InChI=1S/C5H12ClN2O2P/c6-2-4-8-11(9)7-3-1-5-10-11/h1-5H2,(H2,7,8,9)	C5H12ClN2O2P	198.58800	ClCCNP1(=O)NCCCO1	3-Dechloroethylifosfamide				cas	36761-83-8;	;kegg	C16550;	;formula	C5H12ClN2O2P
chebi:117478				2-[(1S,3R,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclopentylacetamide		C26H31N3O5	InChI=1S/C26H31N3O5/c30-15-23-25-21(13-19(33-23)14-24(31)27-16-8-4-5-9-16)20-12-18(10-11-22(20)34-25)29-26(32)28-17-6-2-1-3-7-17/h1-3,6-7,10-12,16,19,21,23,25,30H,4-5,8-9,13-15H2,(H,27,31)(H2,28,29,32)/t19-,21+,23+,25-/m1/s1	465.542	MCJXNBRGFCMFNB-IQKBUIRBSA-N	C1CCC(C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5				lincs	LSM-28927;	;formula	C26H31N3O5
chebi:125946				1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		554.660	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO	C28H34N4O6S	InChI=1S/C28H34N4O6S/c1-18-15-32(19(2)17-33)27(34)23-14-21(30-39(4,36)37)12-13-25(23)38-26(18)16-31(3)28(35)29-24-11-7-9-20-8-5-6-10-22(20)24/h5-14,18-19,26,30,33H,15-17H2,1-4H3,(H,29,35)/t18-,19-,26-/m1/s1	MYLZFEJTJGFFCG-LJKQEARRSA-N				lincs	LSM-37513;	;formula	C28H34N4O6S
chebi:92771				1-oxido-2-(2-pyridinyl)-3-indol-1-iumone		LXEZPPZLNVOLDI-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=O)C(=[N+]2[O-])C3=CC=CC=N3	224.215	C13H8N2O2	InChI=1S/C13H8N2O2/c16-13-9-5-1-2-7-11(9)15(17)12(13)10-6-3-4-8-14-10/h1-8H				lincs	LSM-2971;	;formula	C13H8N2O2
chebi:131742				PC(0:0/18:3)		C26H48NO7P	[C@@H](CO)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*	517.316833		chebi:64565		formula	C26H48NO7P
chebi:131187				1,3,5-pentanetriol		OC(CCO)CCO	pentane-1,3,5-triol	InChI=1S/C5H12O3/c6-3-1-5(8)2-4-7/h5-8H,1-4H2	1,3,5-trihydroxypentane	120.147	LMMTVYUCEFJZLC-UHFFFAOYSA-N	C5H12O3				reaxys	1734382;	;formula	C5H12O3
chebi:133574				5-hydroxylysinium		C6H15N2O3	2,6-bis[(azaniumyl)]-2,3,4,6-tetradeoxyhexonate	163.195	5-hydroxylysine	5-hydroxylysine(1+)	2,6-bis(azaniumyl)-5-hydroxyhexanoate	C(=O)(C([NH3+])CCC(C[NH3+])O)[O-]	InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1	YSMODUONRAFBET-UHFFFAOYSA-O	5-hydroxylysine cation				formula	C6H15N2O3
chebi:122071				3-[(3,4-difluorophenyl)sulfonylamino]benzoic acid [2-[[(2-methylpropylamino)-oxomethyl]amino]-2-oxoethyl] ester		InChI=1S/C20H21F2N3O6S/c1-12(2)10-23-20(28)24-18(26)11-31-19(27)13-4-3-5-14(8-13)25-32(29,30)15-6-7-16(21)17(22)9-15/h3-9,12,25H,10-11H2,1-2H3,(H2,23,24,26,28)	CC(C)CNC(=O)NC(=O)COC(=O)C1=CC(=CC=C1)NS(=O)(=O)C2=CC(=C(C=C2)F)F	469.461	BWVQPWJYQLXBCM-UHFFFAOYSA-N	C20H21F2N3O6S		chebi:36054		lincs	LSM-33514;	;formula	C20H21F2N3O6S
chebi:51946				DY-631		WWLKNTWBUFTHKD-UHFFFAOYSA-M	[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O	sodium 2-{3-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]prop-2-en-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	InChI=1S/C36H46N2O9S2.Na/c1-7-37(8-2)26-15-17-28-25(22-33(35(3,4)5)47-31(28)23-26)12-9-13-32-36(6,19-10-14-34(39)40)29-24-27(49(44,45)46)16-18-30(29)38(32)20-11-21-48(41,42)43;/h9,12-13,15-18,22-24H,7-8,10-11,14,19-21H2,1-6H3,(H2-,39,40,41,42,43,44,45,46);/q;+1/p-1	736.87000	sodium 2-{3-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]prop-1-en-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate	C36H45N2NaO9S2				formula	C36H45N2NaO9S2
chebi:36090		chebi:20405	chebi:20348		4-coumaric acid		164.15802	3-(4-hydroxyphenyl)prop-2-enoic acid	p-hydroxycinnamic acid	3-(4-hydroxyphenyl)-2-propenoic acid	4-coumaric acid	C9H8O3	3-(4-hydroxyphenyl)acrylic acid	p-hydroxyphenylacrylic acid	4-hydroxycinnamic acid	p-coumaric acid	[H]C(=Cc1ccc(O)cc1)C(O)=O	para-coumaric acid	beta-[4-hydroxyphenyl]acrylic acid	4'-hydroxycinnamic acid	InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)	NGSWKAQJJWESNS-UHFFFAOYSA-N		chebi:23401		cas	7400-08-0;	;beilstein	2207381;	;wikipedia	4-coumaric_acid;	;pmid	23669407	23857900	19930809	23892112	24927550	23684599	22447332	23810795	11684179	22923003	7285584	23420453	23178520	23485470	19089825	22585412;	;formula	C9H8O3
chebi:98696				LSM-10075		C23H31N3O4	FTXRYBFBPIDHAK-XIGKFDRGSA-N	CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CCCC4)[C@H]1N2C(=O)CC)CO	InChI=1S/C23H31N3O4/c1-3-11-24-22(29)20-16(13-27)18-12-25-17(21(20)26(18)19(28)4-2)10-9-15(23(25)30)14-7-5-6-8-14/h7,9-10,16,18,20-21,27H,3-6,8,11-13H2,1-2H3,(H,24,29)/t16-,18-,20+,21+/m0/s1	413.511		chebi:46770		lincs	LSM-10075;	;formula	C23H31N3O4
chebi:129437				N-[[(3R,9S,10R)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		HICHWNNNCJDVID-PZNASWHRSA-N	706.215	C32H43ClF3N3O7S	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	InChI=1S/C32H43ClF3N3O7S/c1-21-18-39(22(2)20-40)31(42)27-17-25(37-47(43,44)26-11-8-24(33)9-12-26)10-13-28(27)46-23(3)7-5-6-16-45-29(21)19-38(4)30(41)14-15-32(34,35)36/h8-13,17,21-23,29,37,40H,5-7,14-16,18-20H2,1-4H3/t21-,22-,23-,29-/m1/s1		chebi:24995		lincs	LSM-40988;	;formula	C32H43ClF3N3O7S
chebi:33170				nonacene		nonacene	c1ccc2cc3cc4cc5cc6cc7cc8cc9ccccc9cc8cc7cc6cc5cc4cc3cc2c1	UIFXPOUSHBMMEG-UHFFFAOYSA-N	478.58128	InChI=1S/C38H22/c1-2-6-24-10-28-14-32-18-36-22-38-20-34-16-30-12-26-8-4-3-7-25(26)11-29(30)15-33(34)19-37(38)21-35(36)17-31(32)13-27(28)9-23(24)5-1/h1-22H	C38H22		chebi:35297		reaxys	20448237;	;formula	C38H22
chebi:32088				Ramosetron hydrochloride		(R)-5-((1-methyl-3-indolyl)carbonyl)-4,5,6,7-tetrahydro-1H-benzimidazole hydrochloride	Ramosetron hydrochloride	Nasea (TN)	C17H17N3O.HCl	YM 060				cas	132907-72-3;	;kegg	D02016;	;formula	C17H17N3O.HCl
chebi:127440				[(3aS,4S,9bS)-8-[2-(4-fluorophenyl)ethynyl]-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		476.564	CC1=CC=C(C=C1)S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C#CC5=CC=C(C=C5)F)N[C@@H]3CO	ZFXNPHKQAQZOJC-RNJDCESWSA-N	C27H25FN2O3S	InChI=1S/C27H25FN2O3S/c1-18-2-11-22(12-3-18)34(32,33)30-15-14-23-26(17-31)29-25-13-8-20(16-24(25)27(23)30)5-4-19-6-9-21(28)10-7-19/h2-3,6-13,16,23,26-27,29,31H,14-15,17H2,1H3/t23-,26+,27-/m0/s1				lincs	LSM-38998;	;formula	C27H25FN2O3S
chebi:115048				6-[4-(4-methoxyphenyl)-1,2-dihydropyrazol-3-ylidene]-3-(2-methylprop-2-enoxy)-1-cyclohexa-2,4-dienone		C20H20N2O3	WVUORDHLAKFQMA-UHFFFAOYSA-N	InChI=1S/C20H20N2O3/c1-13(2)12-25-16-8-9-17(19(23)10-16)20-18(11-21-22-20)14-4-6-15(24-3)7-5-14/h4-11,21-22H,1,12H2,2-3H3	336.385	CC(=C)COC1=CC(=O)C(=C2C(=CNN2)C3=CC=C(C=C3)OC)C=C1				lincs	LSM-26510;	;formula	C20H20N2O3
chebi:65721				daedalin A		C[C@@]1(CO)Oc2ccc(O)cc2C=C1	LTKJWSBGTNWRNP-LLVKDONJSA-N	192.21120	C11H12O3	InChI=1S/C11H12O3/c1-11(7-12)5-4-8-6-9(13)2-3-10(8)14-11/h2-6,12-13H,7H2,1H3/t11-/m1/s1	(2R)-2-(hydroxymethyl)-2-methyl-2H-chromen-6-ol		chebi:15734		pmid	17986791	19270380	20036119;	;formula	C11H12O3;	;reaxys	11263666
chebi:28824		chebi:26774	chebi:8195		stigmasterol		Stigmasterol	5,22-Cholestadien-24-ethyl-3beta-ol	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1	(3beta,22E)-stigmasta-5,22-dien-3-ol	HCXVJBMSMIARIN-PHZDYDNGSA-N	phytosterol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@@H](CC)C(C)C	(22E)-stigmasta-5,22-dien-3beta-ol	stigmasterol	stigmasta-5,22-dien-3beta-ol	412.69082	C29H48O	poriferasterol	beta-stigmasterol		chebi:35348		wikipedia	Stigmasterol;	;beilstein	2568182;	;kegg	C05442;	;hmdb	HMDB00937;	;formula	C29H48O;	;lipid_maps_instance	LMST01040123;	;cas	83-48-7;	;pmid	13547565	13318319;	;knapsack	C00023774	C00003674;	;reaxys	2568182
chebi:76021				poly[d(GAA)]		H2O.(C30H38N15O16P3)n		chebi:75980		pmid	7509814;	;formula	H2O.(C30H38N15O16P3)n
chebi:115104				5-(4-chlorophenyl)-3-(4-nitrophenyl)-1H-pyrazole		C15H10ClN3O2	299.712	C1=CC(=CC=C1C2=NNC(=C2)C3=CC=C(C=C3)Cl)[N+](=O)[O-]	InChI=1S/C15H10ClN3O2/c16-12-5-1-10(2-6-12)14-9-15(18-17-14)11-3-7-13(8-4-11)19(20)21/h1-9H,(H,17,18)	QSWCWEZCOFJLMS-UHFFFAOYSA-N				lincs	LSM-26565;	;formula	C15H10ClN3O2
chebi:121271				1-hydroxy-5-nitro-N-(2-phenylethyl)-4-spiro[benzimidazole-2,1'-cyclohexane]imine		366.414	C1CCC2(CC1)N=C3C(=CC=C(C3=NCCC4=CC=CC=C4)[N+](=O)[O-])N2O	C20H22N4O3	WESPWZWUYPHTHX-UHFFFAOYSA-N	InChI=1S/C20H22N4O3/c25-23-16-9-10-17(24(26)27)18(21-14-11-15-7-3-1-4-8-15)19(16)22-20(23)12-5-2-6-13-20/h1,3-4,7-10,25H,2,5-6,11-14H2				lincs	LSM-32714;	;formula	C20H22N4O3
chebi:113559				1-(2-hydroxyphenyl)-3-phenylpropane-1,3-dione		240.255	C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2O	C15H12O3	OABFIJGAEVKMJP-UHFFFAOYSA-N	InChI=1S/C15H12O3/c16-13-9-5-4-8-12(13)15(18)10-14(17)11-6-2-1-3-7-11/h1-9,16H,10H2		chebi:71230		lincs	LSM-24988;	;formula	C15H12O3
chebi:68254				platencin A3 methyl ester		[H][C@]12CC[C@@]3(C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)OC)c4O)[C@]3([H])C1)[C@@H](O)C2=C	455.50030	InChI=1S/C25H29NO7/c1-13-14-6-10-25(22(13)31)11-7-18(28)24(2,17(25)12-14)9-8-19(29)26-20-16(27)5-4-15(21(20)30)23(32)33-3/h4-5,7,11,14,17,22,27,30-31H,1,6,8-10,12H2,2-3H3,(H,26,29)/t14-,17-,22-,24-,25-/m0/s1	methyl 2,4-dihydroxy-3-({3-[(2S,4S,4aS,8S,8aR)-4-hydroxy-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoate	C25H29NO7	BFEICNQOVVWVIP-CDVZQOEQSA-N		chebi:35681	chebi:25248	chebi:37622	chebi:3992		reaxys	21394571;	;formula	C25H29NO7;	;pmid	21214253
chebi:113760				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		MIRHJXKFLNBQHA-KCYKTTMJSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	576.476	InChI=1S/C26H31Cl2N7O4/c1-16-10-35(17(2)14-36)26(38)20-9-19(30-25(37)13-34-15-29-31-32-34)5-7-23(20)39-24(16)12-33(3)11-18-4-6-21(27)22(28)8-18/h4-9,15-17,24,36H,10-14H2,1-3H3,(H,30,37)/t16-,17+,24+/m1/s1	C26H31Cl2N7O4		chebi:23697		lincs	LSM-25192;	;formula	C26H31Cl2N7O4
chebi:112921				1-(3-chlorophenyl)-3-[[1-[(2,5-dimethoxyphenyl)methyl]-4-piperidinyl]methyl]urea		InChI=1S/C22H28ClN3O3/c1-28-20-6-7-21(29-2)17(12-20)15-26-10-8-16(9-11-26)14-24-22(27)25-19-5-3-4-18(23)13-19/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H2,24,25,27)	COC1=CC(=C(C=C1)OC)CN2CCC(CC2)CNC(=O)NC3=CC(=CC=C3)Cl	REICQRPQROQVNW-UHFFFAOYSA-N	417.930	C22H28ClN3O3				lincs	LSM-24331;	;formula	C22H28ClN3O3
chebi:67727				Furospongolide		C\\C(CCCC1=CC(=O)OC1)=C/CC\\C(C)=C\\CCc1ccoc1	328.44520	C21H28O3	3-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienyl]-2H-furan-5-one	InChI=1S/C21H28O3/c1-17(8-4-10-19-12-13-23-15-19)6-3-7-18(2)9-5-11-20-14-21(22)24-16-20/h7-8,12-15H,3-6,9-11,16H2,1-2H3/b17-8+,18-7+	WCHKEOQZUQGPSS-ZTRBTYSCSA-N		chebi:37668		pmid	21548580;	;formula	C21H28O3
chebi:96913				1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C24H33F3N6O4/c1-16-11-33(17(2)14-34)22(35)5-4-10-32-12-20(29-30-32)15-37-21(16)13-31(3)23(36)28-19-8-6-18(7-9-19)24(25,26)27/h6-9,12,16-17,21,34H,4-5,10-11,13-15H2,1-3H3,(H,28,36)/t16-,17-,21-/m1/s1	DVUZCPZOEGBIKA-CBGDNZLLSA-N	526.553	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)N=N2)[C@H](C)CO	C24H33F3N6O4		chebi:24995		lincs	LSM-8292;	;formula	C24H33F3N6O4
chebi:76398				triammine(dGMP)platinum		triammine(2'-deoxy-5'-guanylic acid-kappaN(7))platinum(II)	593.39700	JYAWZMZAGJYBJS-ZRRPJPAHSA-N	Nc1nc2N(C=[N](c2c(=O)[nH]1)[Pt](N)(N)N)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1	Pt(NH3)3-[5'-dGMP-N7]	(SP-4)-triammine(2'-deoxy-5'-guanylic acid-kappaN(7))platinum	InChI=1S/C10H14N5O7P.3H3N.Pt/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20;;;;/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17);3*1H3;/t4-,5+,6+;;;;/m0..../s1	C10H23N8O7PPt				pmid	1855275;	;formula	C10H23N8O7PPt
chebi:78077				triacontapentaenoate		[O-]C([*])=O	Triacontapentaenoate	C30H49O2	441.7089		chebi:76567	chebi:58950		formula	C30H49O2
chebi:70475				(R)-(+)-6',7'-dihydroxybergamottin		C\\C(CC[C@@H](O)C(C)(C)O)=C/COc1c2ccoc2cc2oc(=O)ccc12	InChI=1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8+/t18-/m1/s1	C21H24O6	IXZUPBUEKFXTSD-INMULRNOSA-N	(+)-4-{[(2E,6R)-6,7-Dihydroxy-3,7-dimethyl-2-octen-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one	372.41170				pmid	20964319;	;formula	C21H24O6
chebi:114613				2-[(1-methyl-5-tetrazolyl)thio]-N-(2-phenylphenyl)acetamide		NLPJCTBGVLOWSX-UHFFFAOYSA-N	InChI=1S/C16H15N5OS/c1-21-16(18-19-20-21)23-11-15(22)17-14-10-6-5-9-13(14)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,17,22)	325.390	C16H15N5OS	CN1C(=NN=N1)SCC(=O)NC2=CC=CC=C2C3=CC=CC=C3				lincs	LSM-26075;	;formula	C16H15N5OS
chebi:105032				1-(2-cyanoethyl)-6-(2-fluoro-4-methoxyphenyl)-3-methyl-4-pyrazolo[3,4-b]pyridinecarboxylic acid ethyl ester		CCOC(=O)C1=CC(=NC2=C1C(=NN2CCC#N)C)C3=C(C=C(C=C3)OC)F	C20H19FN4O3	InChI=1S/C20H19FN4O3/c1-4-28-20(26)15-11-17(14-7-6-13(27-3)10-16(14)21)23-19-18(15)12(2)24-25(19)9-5-8-22/h6-7,10-11H,4-5,9H2,1-3H3	IEUZNNODZKNDPK-UHFFFAOYSA-N	382.389				lincs	LSM-16395;	;formula	C20H19FN4O3
chebi:91427				N1-[2-(1H-indol-3-yl)ethyl]-N3-pyridin-4-ylbenzene-1,3-diamine		JCKLHFMOFAYQHE-UHFFFAOYSA-N	328.411	C1=CC=C2C(=C1)C(=CN2)CCNC3=CC=CC(=C3)NC4=CC=NC=C4	InChI=1S/C21H20N4/c1-2-7-21-20(6-1)16(15-24-21)8-13-23-18-4-3-5-19(14-18)25-17-9-11-22-12-10-17/h1-7,9-12,14-15,23-24H,8,13H2,(H,22,25)	C21H20N4				lincs	LSM-1171;	;formula	C21H20N4
chebi:34154				13(S)-HODE		C18H32O3	296.446	HNICUWMFWZBIFP-IRQZEAMPSA-N	(9Z,11E)-(13S)-13-Hydroxyoctadeca-9,11-dienoic acid	C(CCCCCCC/C=C\\C=C\\[C@H](CCCCC)O)(=O)O	13(S)-HODE	(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid	(9Z, 11E)-(13S)-13-Hydroxyoctadeca-9,11-dienoic acid	InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1	(13S)-Hydroxyoctadecadienoic acid		chebi:36328		pdbechem	243;	;kegg	C14762;	;formula	C18H32O3;	;lipid_maps_instance	LMFA02000228;	;cas	29623-28-7;	;pmid	16997127	25786212	26331820;	;knapsack	C00000403;	;reaxys	3549663
chebi:51176				levopropoxyphene napsylate		(1R,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate naphtalene-2-sulfonic acid	C22H29NO2.C10H8O3S.H2O	Levopropoxyphene 2-naphthalenesulfonate hydrate	565.72120	[H+].O.[O-]S(=O)(=O)c1ccc2ccccc2c1.CCC(=O)O[C@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1	Levopropoxyphene napsylate hydrate	GBKONKCASNNUQD-VMJMSTHCSA-N	InChI=1S/C22H29NO2.C10H8O3S.H2O/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h6-15,18H,5,16-17H2,1-4H3;1-7H,(H,11,12,13);1H2/t18-,22-;;/m1../s1	C32H39NO6S				cas	55557-30-7;	;kegg	D04718;	;formula	C22H29NO2.C10H8O3S.H2O	C32H39NO6S
chebi:102832				3-[4-[(2R,3R,4R)-2-cyano-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-azetidinyl]phenyl]-N,N-dimethylbenzamide		C24H25N3O3	NDTMOTIIGWPVNE-FDFHNCONSA-N	403.475	InChI=1S/C24H25N3O3/c1-26(2)23(29)19-5-3-4-18(12-19)15-6-8-16(9-7-15)22-20(13-25)27(21(22)14-28)24(30)17-10-11-17/h3-9,12,17,20-22,28H,10-11,14H2,1-2H3/t20-,21-,22+/m0/s1	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)C4CC4)CO				lincs	LSM-14178;	;formula	C24H25N3O3
chebi:5402				glucocochlearin(1-)		374.410	1-Methylpropyl glucosinolate	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/C(CC)C	InChI=1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/b12-10-/t5?,6-,7-,8+,9-,11+/m1/s1	sec-butylglucosinolate	TUSWQPFNQXCPGB-ANPCENJRSA-M	Glucocochlearin	1-methylpropylglucosinolate	C11H20NO9S2	1-S-[(1Z)-2-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose		chebi:36445		cas	499-24-1;	;kegg	C08407;	;knapsack	C00001468;	;formula	C11H20NO9S2
chebi:29297				diprotium(.1+)		H2	diprotium(1+)	[1H][1H+]	InChI=1S/H2/h1H/q+1/i1+0H	diprotium(.1+)	((1)H2)(.+)	2.01565	ZZIJOQHRUPVPQC-HXFQMGJMSA-N		chebi:29293		formula	H2
chebi:35325				hydrazinium(2+)		H3NNH3(2+)	InChI=1S/H6N2/c1-2/h1-2H3/q+2	H6N2	diazanediium	hydrazinediium	[NH3+][NH3+]	34.06112	DIDREYHESYMPRP-UHFFFAOYSA-N				gmelin	186;	;formula	H6N2
chebi:74997				Ins-1-P-6-Man-1-2-Ins-1-P-Cer(2-)		C22H37NO24P2R2	761.46900	inositol phosphomannosylinositol phosphoceramide(2-)	M(IP)2C(2-)	O[C@H]([*])[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O	Inositol-P-mannose-inositol-P-ceramide(2-)		chebi:62643		formula	C22H37NO24P2R2
chebi:46990				4-amino-4-deoxy-L-arabinose		4-amino-4-deoxy-L-arabinose	L-Ara4N	C5H11NO4		chebi:46988		formula	C5H11NO4
chebi:79255				(3R,22R)-3,22-dihydroxytricosanoic acid		(3R,22R)-3,22-dihydroxytricosanoic acid	C[C@@H](O)CCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O	386.60890	REKJIYYOAJFPLI-FGZHOGPDSA-N	C23H46O4	(R,R)-3,22-dihydroxytricosanoic acid	InChI=1S/C23H46O4/c1-21(24)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-22(25)20-23(26)27/h21-22,24-25H,2-20H2,1H3,(H,26,27)/t21-,22-/m1/s1		chebi:27283	chebi:61355	chebi:78954	chebi:35972		formula	C23H46O4
chebi:34625				Chlorobenside		ZHLKXBJTJHRTTE-UHFFFAOYSA-N	269.191	InChI=1S/C13H10Cl2S/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9H2	4-Chlorobenzyl 4-chlorophenyl sulfide	Clc1ccc(CSc2ccc(Cl)cc2)cc1	C13H10Cl2S	Chlorobenside		chebi:16385		cas	103-17-3;	;kegg	C14584;	;formula	C13H10Cl2S
chebi:127363				N'-(2-aminophenyl)-N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		607.785	GUMGJXGNMICTIG-MKGJDZFWSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	C34H49N5O5	InChI=1S/C34H49N5O5/c1-23-19-39(24(2)22-40)34(43)18-26-17-27(15-16-30(26)44-31(23)21-38(3)20-25-13-14-25)36-32(41)11-5-4-6-12-33(42)37-29-10-8-7-9-28(29)35/h7-10,15-17,23-25,31,40H,4-6,11-14,18-22,35H2,1-3H3,(H,36,41)(H,37,42)/t23-,24-,31-/m0/s1				lincs	LSM-38921;	;formula	C34H49N5O5
chebi:117602				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		C31H45N3O5	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,35H,10-12,17,19-21H2,1-6H3/t22-,23-,24+,29+/m1/s1	539.707	IMDGVULVCKQBDZ-CHCBTGSZSA-N		chebi:24995		lincs	LSM-29051;	;formula	C31H45N3O5
chebi:93301				5-(2,5-difluorophenyl)-N-(2,6-dimethylphenyl)-2-furancarboxamide		InChI=1S/C19H15F2NO2/c1-11-4-3-5-12(2)18(11)22-19(23)17-9-8-16(24-17)14-10-13(20)6-7-15(14)21/h3-10H,1-2H3,(H,22,23)	QSVJKTIWOLSLAA-UHFFFAOYSA-N	C19H15F2NO2	CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(O2)C3=C(C=CC(=C3)F)F	327.325				lincs	LSM-3656;	;formula	C19H15F2NO2
chebi:78141				1-heptadecylglycerone 3-phosphate		3-(heptadecyloxy)-2-oxopropyl dihydrogen phosphate	CCCCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O	408.50970	InChI=1S/C20H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-18-20(21)19-26-27(22,23)24/h2-19H2,1H3,(H2,22,23,24)	C20H41O6P	RSIYSAVOBAUEIJ-UHFFFAOYSA-N		chebi:17197		formula	C20H41O6P
chebi:65288				phosphatidylcholine 28:6		PC(28:6)	phosphatidylcholine(28:6)	GPCho(28:6)	C10H18NO8PR2	311.22560	PC 28:6	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O		chebi:57643		formula	C10H18NO8PR2
chebi:126217				N-[(2S,3R)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C30H37N5O6	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@@H](C)CO	InChI=1S/C30H37N5O6/c1-18-15-35(19(2)17-36)29(38)24-14-23(31-27(37)13-22-9-7-6-8-10-22)11-12-25(24)40-26(18)16-34(5)30(39)32-28-20(3)33-41-21(28)4/h6-12,14,18-19,26,36H,13,15-17H2,1-5H3,(H,31,37)(H,32,39)/t18-,19+,26-/m1/s1	563.646	KBNILDCQMNAARZ-UYXZNNOOSA-N		chebi:22160		lincs	LSM-37784;	;formula	C30H37N5O6
chebi:52298				ToTo-1		[I-].[I-].[I-].[I-].[H]C(=C1Sc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(C([H])=C3Sc4ccccc4N3C)c3ccccc23)c2ccccc12	MZZINWWGSYUHGU-UHFFFAOYSA-J	InChI=1S/C49H58N6S2.4HI/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49;;;;/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3;4*1H/q+4;;;;/p-4	1,1'-(4,4,7,7-Tetramethyl-4,7-diazaundecamethylene)-bis-4-(3-methyl-2,3-dihydro-(benzo-1,3-thiazole)-2-methylidene)-quinolinium tetraiodide	2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzothiazol-3-ium) tetraiodide	1302.77300	C49H58I4N6S2	1,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium} tetraiodide				cas	143413-84-7;	;formula	C49H58I4N6S2
chebi:121255				2-[(2-nitro-3-pyridinyl)oxy]-N-[2-(phenylthio)phenyl]acetamide		381.407	C1=CC=C(C=C1)SC2=CC=CC=C2NC(=O)COC3=C(N=CC=C3)[N+](=O)[O-]	BXRLXYZTIQWMED-UHFFFAOYSA-N	InChI=1S/C19H15N3O4S/c23-18(13-26-16-10-6-12-20-19(16)22(24)25)21-15-9-4-5-11-17(15)27-14-7-2-1-3-8-14/h1-12H,13H2,(H,21,23)	C19H15N3O4S		chebi:35683		lincs	LSM-32698;	;formula	C19H15N3O4S
chebi:62476				2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose		6-deoxy-2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-mannopyranose	C12H18O10	2-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-alpha-L-rhamnopyranose	6-deoxy-alpha-L-mannopyranos-2-O-yl 4-deoxy-beta-L-threo-hex-4-enopyranuronic acid	C[C@@H]1O[C@@H](O)[C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O	InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/t3-,4-,6-,7+,8+,9+,11+,12+/m0/s1	PBUKNNGDHZLXKG-UYKOWFBBSA-N	322.26530	6-deoxy-2-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-alpha-L-mannopyranose		chebi:24592		metacyc	CPD-13121;	;formula	C12H18O10;	;pmid	15906318	16870154	16781735
chebi:51563				caesium tetrachloroaurate		471.68280	[Cs+].Cl[Au-](Cl)(Cl)Cl	cesium tetrachloroaurate	caesium tetrachloridoaurate	caesium tetrachloroaurate(III)	caesium tetrachloridoaurate(III)	Cs[AuCl4]	cesium tetrachloroaurate(III)	caesium tetrachloridoaurate(1-)	XZYTXYUDKPBRLK-UHFFFAOYSA-J	AuCl4Cs	caesium tetrachloroaurate(1-)	InChI=1S/Au.4ClH.Cs/h;4*1H;/q+3;;;;;+1/p-4				cas	13682-60-5;	;gmelin	86136;	;formula	AuCl4Cs
chebi:42702				6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-isopropyluracil		I-EBU-dm	NVGVZWUORYLPAL-UHFFFAOYSA-N	330.42130	6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione	6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL	C19H26N2O3	InChI=1S/C19H26N2O3/c1-6-24-11-21-16(10-15-8-13(4)7-14(5)9-15)17(12(2)3)18(22)20-19(21)23/h7-9,12H,6,10-11H2,1-5H3,(H,20,22,23)	6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-(1-methylethyl)uracil	CCOCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O				pdbechem	GCA;	;reaxys	7309067;	;formula	C19H26N2O3
chebi:87487				short-chain 3-substituted propanoyl-CoA(4-)		a short-chain 2,3-saturated fatty acyl-CoA	C24H35N7O17P3SR	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*]		chebi:65111		metacyc	Short-Chain-234-Saturated-acyl-CoAs;	;formula	C24H35N7O17P3SR
chebi:97790				LSM-9169		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=C(ON=C4C)C)[C@@H](C)CO	C28H35N3O6S	UYIXVJNNAXNMSD-MVYHEMRASA-N	InChI=1S/C28H35N3O6S/c1-18-14-31(19(2)16-32)28(33)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-36-26(18)15-30(5)38(34,35)27-20(3)29-37-21(27)4/h6-13,18-19,26,32H,14-17H2,1-5H3/t18-,19+,26+/m1/s1	541.661				lincs	LSM-9169;	;formula	C28H35N3O6S
chebi:91030		chebi:6621		epithienamycin E		MM13902	N12[C@@]([H])([C@](C1=O)([H])[C@@H](OS(O)(=O)=O)C)CC(=C2C(O)=O)S/C=C/NC(C)=O	Antibiotic AB 110-D	Antibiotic MM 13902	FQQFFZPBGYGDSX-NJFHWYBASA-N	BRL 13902	C13H16N2O8S2	AB-110-D Antibiotic	392.407	MM 13,902	AB 110 D Antibiotic	InChI=1S/C13H16N2O8S2/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h3-4,6,8,10H,5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22)/b4-3+/t6-,8+,10-/m0/s1	(5R,6R)-3-{[(E)-2-acetamidoethenyl]sulfanyl}-7-oxo-6-[(1S)-1-(sulfooxy)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid	MM 13902		chebi:33551	chebi:46633	chebi:22160		cas	79057-46-8;	;kegg	C11755;	;knapsack	C00018092;	;reaxys	6450866;	;formula	392.407	C13H16N2O8S2
chebi:100710				LSM-12084		InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-19-18(28-4)9-8-16(30-19)10-11-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16+,18+,19-/m1/s1	C[C@@H]1C(=O)N(C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	415.484	LYYREMJMDQKNES-TWKWOARYSA-N	C22H29N3O5		chebi:24995		lincs	LSM-12084;	;formula	C22H29N3O5
chebi:27090				triaziquone		Triaziquonum	triazicuona	Tris(1-aziridinyl)-p-benzoquinone	231.25050	1,1',1''-(3,6-Dioxo-1,4-cyclohexadiene-1,2,4-triyl)trisaziridine	2,3,5-Triethyleneimino-1,4-benzoquinone	2,3,5-tris(aziridin-1-yl)-1,4-benzoquinone	2,3,5-Tris(1-aziridinyl)-2,5-cyclohexadiene-1,4-dione	PXSOHRWMIRDKMP-UHFFFAOYSA-N	O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1	2,3,5-Tris(aziridino)-1,4-benzoquinone	2,3,5-Tri-(1-aziridinyl)-p-benzoquinone	triaziquone	2,3,5-Tris(ethyleneimino)-1,4-benzoquinone	InChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2	Tris(aziridinyl)-para-benzoquinone	2,3,5-Tris(ethylenimino)benzoquinone	Tris(aziridinyl)-p-benzoquinone	2,3,5-Ethylenimine-1,4-benzoquinone	2,3,5-Tris(ethylenimino)-1,4-benzoquinone	2,3,5-Tris(1-aziridinyl)-p-benzoquinone	2,3,5-Tris(ethylenimino)-p-benzoquinone	Tris(ethyleneimino)benzoquinone	Triethyleneaminobenzoquinone	Triazichon	2,3,5-Tri(1-aziridinyl)-p-benzoquinone	2,3,5-Tris(1-aziridino)-p-benzoquinone	C12H13N3O2	2,3,5-Trisethyleneiminobenzoquinone		chebi:132124		wikipedia	Triaziquone;	;kegg	C19542	D07254;	;formula	C12H13N3O2;	;cas	68-76-8;	;pmid	624547	582920	362189	146335	3672382	74416	20371239;	;reaxys	238057
chebi:47000				L-ribofuranose		(3S,4R,5S)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol	HMFHBZSHGGEWLO-OWMBCFKOSA-N	InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m0/s1	OC[C@@H]1OC(O)[C@@H](O)[C@H]1O	L-ribofuranose	150.12990	C5H10O5		chebi:46997	chebi:46998		beilstein	1904879;	;formula	C5H10O5
chebi:116536				3-methyl-5-propyl-7-furo[3,2-g][1]benzopyranone		CCCC1=CC(=O)OC2=CC3=C(C=C12)C(=CO3)C	C15H14O3	242.270	InChI=1S/C15H14O3/c1-3-4-10-5-15(16)18-14-7-13-11(6-12(10)14)9(2)8-17-13/h5-8H,3-4H2,1-2H3	ZTTLXIGZQRLEOL-UHFFFAOYSA-N				lincs	LSM-27991;	;formula	C15H14O3
chebi:126869				(6S,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CC=CC=N5	C28H31N3O3	InChI=1S/C28H31N3O3/c32-19-25-28(22-13-11-21(12-14-22)9-5-8-20-6-1-2-7-20)24-17-30(18-27(34)31(24)25)26(33)16-23-10-3-4-15-29-23/h3-4,10-15,20,24-25,28,32H,1-2,6-8,16-19H2/t24-,25+,28-/m1/s1	NAUONXSUQMPPJH-CERRFVOPSA-N	457.565				lincs	LSM-38432;	;formula	C28H31N3O3
chebi:84988				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/23:0)		InChI=1S/C64H118N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-26-28-30-32-34-36-38-51(74)66-45(46(71)37-35-33-31-29-27-25-17-15-13-11-9-7-5-2)43-82-61-56(78)55(77)58(50(42-69)84-61)85-62-57(79)60(54(76)49(41-68)83-62)87-64(63(80)81)39-47(72)52(65-44(3)70)59(86-64)53(75)48(73)40-67/h35,37,45-50,52-62,67-69,71-73,75-79H,4-34,36,38-43H2,1-3H3,(H,65,70)(H,66,74)(H,80,81)/b37-35+/t45-,46+,47-,48+,49+,50+,52+,53+,54-,55+,56+,57+,58+,59+,60-,61+,62-,64-/m0/s1	(2S,3R,4E)-3-hydroxy-2-(tricosanoylamino)octadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	Ganglioside GM3 (d18:1/23:0)	GM3-d18:1/23:0	C64H118N2O21	1251.62250	CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	NVMUTWNBCCAIGX-OIYRJNEJSA-N		chebi:36541		hmdb	HMDB11931;	;formula	C64H118N2O21
chebi:3956				Cularidine		ITGZZZYNPULRNZ-ZDUSSCGKSA-N	InChI=1S/C19H21NO4/c1-20-7-6-11-4-5-14(21)19-18(11)13(20)8-12-9-16(22-2)17(23-3)10-15(12)24-19/h4-5,9-10,13,21H,6-8H2,1-3H3/t13-/m0/s1	C19H21NO4	Cularidine	COc1cc2C[C@@H]3N(C)CCc4ccc(O)c(Oc2cc1OC)c34	327.375				cas	5140-50-1;	;kegg	C09400;	;knapsack	C00001840;	;formula	C19H21NO4
chebi:29778				selenocyanic acid		Selenzyansaeure	[SeH]C#N	CHNSe	selenocyanic acid	105.98538	[CN(SeH)]	InChI=1S/CHNSe/c2-1-3/h3H	nitridoselanidocarbon	Selencyansaeure	HSeCN	CRDYSYOERSZTHZ-UHFFFAOYSA-N				beilstein	1732481;	;cas	13103-11-2;	;gmelin	164035;	;formula	CHNSe
chebi:69598				1-Acetyl-beta-carboline		1-(9H-pyrido[3,4-b]indol-1-yl)ethanone	1-(9H-beta-carbolin-1-yl)ethanone	CC(=O)c1nccc2c3ccccc3[nH]c12	210.23130	C13H10N2O	InChI=1S/C13H10N2O/c1-8(16)12-13-10(6-7-14-12)9-4-2-3-5-11(9)15-13/h2-7,15H,1H3	NXZSUJKPVSDFNF-UHFFFAOYSA-N				pmid	21977916	21848266;	;formula	C13H10N2O
chebi:30860		chebi:42270	chebi:6881	chebi:25319		methylmalonic acid		C4H6O4	2-methylmalonic acid	InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)	1,1-Ethanedicarboxylic acid	Methylmalonic acid	118.08804	CC(C(O)=O)C(O)=O	Isosuccinic acid	METHYLMALONIC ACID	ZIYVHBGGAOATLY-UHFFFAOYSA-N	methylpropanedioic acid	alpha-methylmalonic acid		chebi:66873		wikipedia	Methylmalonic_acid;	;pdbechem	DXX;	;kegg	C02170;	;formula	C4H6O4;	;lipid_maps_instance	LMFA01170118;	;beilstein	1756084;	;metacyc	CPD-546;	;reaxys	1756084;	;cas	516-05-2;	;hmdb	HMDB00202;	;gmelin	50008;	;drugbank	DB04183;	;pmid	21802231	21687976	22422209	15770414	22377700	22301932	21748409	22424943	21896502	22509143	22104738	22233538	21478039	22537172	11673368	22770225	21652239	22332180	17190852
chebi:104671				1-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		DYIGNVBEUCFAEB-VYZXROPESA-N	558.686	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C	InChI=1S/C30H43FN4O5/c1-20-17-35(21(2)19-36)29(37)26-16-25(33-30(38)32-24-11-9-23(31)10-12-24)13-14-27(26)40-22(3)8-6-7-15-39-28(20)18-34(4)5/h9-14,16,20-22,28,36H,6-8,15,17-19H2,1-5H3,(H2,32,33,38)/t20-,21+,22+,28+/m1/s1	C30H43FN4O5		chebi:24995		lincs	LSM-16034;	;formula	C30H43FN4O5
chebi:125346				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-[(4-phenoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenyl-1-piperazinyl)ethanone		C34H41N3O5	InChI=1S/C34H41N3O5/c38-28-23-37(22-26-11-13-30(14-12-26)41-29-9-5-2-6-10-29)32-16-15-31(42-33(32)25-40-24-28)21-34(39)36-19-17-35(18-20-36)27-7-3-1-4-8-27/h1-14,28,31-33,38H,15-25H2/t28-,31-,32+,33-/m1/s1	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@H]1CC(=O)N5CCN(CC5)C6=CC=CC=C6	WFSMXLKWCXLDNK-YHIGAFCSSA-N	571.708		chebi:35618		lincs	LSM-36818;	;formula	C34H41N3O5
chebi:69299				Swerilactone O		5-[(E)-3-oxobut-1-enyl]-3,4-dihydroisochromen-1-one	216.23260	RINHRISDQZMBAU-AATRIKPKSA-N	CC(=O)\\C=C\\c1cccc2C(=O)OCCc12	C13H12O3	InChI=1S/C13H12O3/c1-9(14)5-6-10-3-2-4-12-11(10)7-8-16-13(12)15/h2-6H,7-8H2,1H3/b6-5+				pmid	21823575;	;formula	C13H12O3
chebi:66595				lucidenic acid N		YBGBNHHXOJXFNM-UQCMLMITSA-N	3,7-Dihydroxy-25,26,27-trinor-11,15-dioxolanost-8-en-24-oic acid	[H][C@@]1(CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(O)=O	InChI=1S/C27H40O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-16,18-19,28,30H,7-13H2,1-6H3,(H,32,33)/t14-,15-,16+,18+,19+,25+,26-,27+/m1/s1	460.60290	(3beta,5alpha,7beta)-3,7-dihydroxy-4,4,14-trimethyl-11,15-dioxochol-8-en-24-oic acid	C27H40O6		chebi:35951	chebi:35681	chebi:36130		hmdb	HMDB38352;	;chemspider	10213993;	;reaxys	8956644;	;formula	C27H40O6;	;pmid	18422750	11520245	21924611
chebi:132589				phosphatidylcholine P-38:5		PC(P-38:5)	309.253	Phosphatidylcholine(P-38:5)	GPCho(P-38:5)	C(OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(*)=O)=C*	C46H82NO7P	PC P-38:5		chebi:17810		formula	C46H82NO7P
chebi:4860				Ester of phosphinic acid		Ester of phosphinic acid	O2PR	[*]O[PH2]=O	64.988				kegg	C03497;	;formula	O2PR
chebi:93859				7-[3-(aminomethyl)-4-methoxyimino-1-pyrrolidinyl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid		389.382	InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)	ZRCVYEYHRGVLOC-UHFFFAOYSA-N	CON=C1CN(CC1CN)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F	C18H20FN5O4				lincs	LSM-4428;	;formula	C18H20FN5O4
chebi:39401				(1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid		(1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid	457.77980	VSBCUTLTLUSECJ-OVEKKEMJSA-N	InChI=1S/C8H10Br4O2/c1-7(2)3(4(7)6(13)14)5(9)8(10,11)12/h3-5H,1-2H3,(H,13,14)/t3-,4+,5?/m1/s1	C8H10Br4O2	CC1(C)[C@@H](C(Br)C(Br)(Br)Br)[C@H]1C(O)=O				beilstein	6314309;	;formula	C8H10Br4O2
chebi:30232		chebi:29508	chebi:10771		abieta-7,13-diene		InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1	Abietadiene	C20H32	BBPXZLJCPUPNGH-CMKODMSKSA-N	272.46808	abieta-7,13-diene	(4aS,4bR,10aS)-7-isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene	(-)-Abietadiene	[H][C@]12CCC(=CC1=CC[C@@]1([H])C(C)(C)CCC[C@]21C)C(C)C		chebi:50072		cas	35241-40-8;	;kegg	C11878;	;formula	C20H32;	;lipid_maps_instance	LMPR0104050002;	;beilstein	2504776;	;knapsack	C00000868
chebi:51631				indol-4-one		InChI=1S/C8H5NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5H	KCKIKSJECTZLJA-UHFFFAOYSA-N	O=C1C=CC=C2N=CC=C12	C8H5NO	131.13144	4H-indol-4-one		chebi:51623		formula	C8H5NO
chebi:7823				oxazepam		Oxazepam	Serax	286.71300	C15H11ClN2O2	InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)	OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O	(RS)-Oxazepam	ADIMAYPTOBDMTL-UHFFFAOYSA-N	7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one	(+-)-Oxazepam	Tazepam				wikipedia	Oxazepam;	;kegg	C07359	D00464;	;hmdb	HMDB14980;	;formula	C15H11ClN2O2;	;drugbank	DB00842;	;cas	604-75-1;	;patent	CN1543961;	;pmid	17456431	9811432;	;reaxys	754065
chebi:31959				pantethine		D-pantethine	(2R,2'R)-N,N'-{disulfanediylbis[ethane-2,1-diylimino(3-oxopropane-3,1-diyl)]}bis(2,4-dihydroxy-3,3-dimethylbutanamide)	Pantomin	554.72100	DJWYOLJPSHDSAL-ROUUACIJSA-N	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	D-Bis(N-pantothenyl-beta-aminoethyl) disulfide	Pantetina	N-[2-[2-[2-[3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]ethyl]-2,4-dihydroxy-3,3-dimethyl-butanamide	(R-(R*,R*))-N,N'-(Dithiobis(ethyleneimino(3-oxopropane-3,1-diyl)))bis(2,4-dihydroxy-3,3-dimethylbutyramide)	Bis(pantothenamidoethyl) disulfide	C22H42N4O8S2	InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1		chebi:35489		wikipedia	Pantethine;	;kegg	D01234	C12661;	;hmdb	HMDB03828;	;formula	C22H42N4O8S2;	;cas	16816-67-4;	;pmid	20416081	21925346	21155629	21963510	21551303	20351285;	;reaxys	1718252
chebi:77386				tricaproin		Trihexanoyl glycerol	propane-1,2,3-triyl trihexanoate	MAYCICSNZYXLHB-UHFFFAOYSA-N	InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3	trihexanoylglycerol	1,2,3-Tricaproylglycerol	Caproic triglyceride	Tricaproylglycerol	386.52280	TG 6:0/6:0/6:0	1,2,3-trihexanoylglycerol	Hexanoic acid, 1,2,3-propanetriyl ester	1,2,3-Propanetriyl hexanoate	Glycerol tricapronate	Glyceryl tricaproate	Trihexanoin	propane-1,2,3-triyl tricaproate	Glycerol trihexanoate	Glycerol tricaproate	C21H38O6	CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC		chebi:17855	chebi:87656		agr	IND43986228;	;hmdb	HMDB31125;	;formula	C21H38O6;	;cas	621-70-5;	;patent	WO2008082028	KR20080063014;	;pmid	5031847	6612095	3146344	10917917;	;reaxys	1806732
chebi:46581				2-(\{8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl\}methyl)benzonitrile		XJNKUWDMCBZMTG-OAHLLOKOSA-N	2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE	C20H23N7O2	[H]N([H])[C@@]1([H])C([H])([H])N(c2nc3n(c(=O)n(c(=O)c3n2C([H])([H])c2c([H])c([H])c([H])c([H])c2C#N)C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]	InChI=1S/C20H23N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(11-14-7-4-3-6-13(14)10-21)19(23-17)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3/t15-/m1/s1	2-({8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}methyl)benzonitrile	393.44260				pdbechem	XIH;	;formula	C20H23N7O2
chebi:96595				N-[[(2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		513.627	InChI=1S/C28H39N3O6/c1-19-16-31(20(2)18-32)27(34)23-14-21(6-11-28(35)9-4-5-10-28)15-29-25(23)37-24(19)17-30(3)26(33)22-7-12-36-13-8-22/h14-15,19-20,22,24,32,35H,4-5,7-10,12-13,16-18H2,1-3H3/t19-,20-,24+/m1/s1	FLFHXFOLABGIIH-REHUZNOOSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	C28H39N3O6		chebi:35618		lincs	LSM-7974;	;formula	C28H39N3O6
chebi:62517				tricarballylate		KQTIIICEAUMSDG-UHFFFAOYSA-K	tricarballylate	173.10030	tricarballylic acid(3-)	1,2,3-propanetricarboxylate	[O-]C(=O)CC(CC([O-])=O)C([O-])=O	C6H5O6	InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3	propane-1,2,3-tricarboxylate		chebi:27092		reaxys	3958837;	;pmid	19922747;	;formula	C6H5O6;	;metacyc	CPD-3571
chebi:106375				(2R)-2-[(4S,5S)-8-bromo-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C15H23BrN2O4S	JDNCUSTXITVPAM-MISXGVKJSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CNC)[C@H](C)CO	InChI=1S/C15H23BrN2O4S/c1-10-8-18(11(2)9-19)23(20,21)15-5-4-12(16)6-13(15)22-14(10)7-17-3/h4-6,10-11,14,17,19H,7-9H2,1-3H3/t10-,11+,14+/m0/s1	407.324		chebi:35618		lincs	LSM-17734;	;formula	C15H23BrN2O4S
chebi:32266				Trisphaeridine		C1Oc2cc3cnc4ccccc4c3cc2O1	RFILRSDHWIIIMN-UHFFFAOYSA-N	Trisphaeridine	C14H9NO2	223.227	Trispheridine	InChI=1S/C14H9NO2/c1-2-4-12-10(3-1)11-6-14-13(16-8-17-14)5-9(11)7-15-12/h1-7H,8H2				cas	224-11-3;	;kegg	C12182;	;knapsack	C00029148;	;formula	C14H9NO2
chebi:110846				2-methoxy-N-[(4S,7R,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		513.627	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3OC	PWYLLXJABFYBFY-GOHWNWGWSA-N	InChI=1S/C28H39N3O6/c1-19-14-31(15-21-9-7-8-10-24(21)35-5)20(2)17-37-25-12-11-22(29-27(32)18-34-4)13-23(25)28(33)30(3)16-26(19)36-6/h7-13,19-20,26H,14-18H2,1-6H3,(H,29,32)/t19-,20+,26+/m1/s1	C28H39N3O6		chebi:24995		lincs	LSM-22290;	;formula	C28H39N3O6
chebi:63561				ketoaldonate derivative		ketoaldonate derivatives		chebi:63551		formula	
chebi:51718				alpha,beta-unsaturated aldehyde		alpha,beta-unsaturated aldehydes		chebi:17478		
chebi:8740				R-CHOH-CO-CH2OH		89.070	C3H5O3R	OCC(=O)C(O)[*]	R-CHOH-CO-CH2OH				kegg	C02319;	;formula	C3H5O3R
chebi:28235		chebi:25819	chebi:10619		p-Anisaldehyde		Para-Anisaldehyde	Obepin	C8H8O2	p-anisaldehyde	FEMA 2670	p-Anisaldehyde	p-Anisaldehyde, 8CI	ZRSNZINYAWTAHE-UHFFFAOYSA-N	136.148	Aubepine	p-Formylanisole	Anisic aldehyde	COc1ccc(C=O)cc1	Anisaldehyde	p-Methoxybenzaldehyde	Crategine	4-Anisaldehyde	4-Methoxy-Benzaldehyde	4-methoxybenzaldehyde	Anisal	p-Anisic aldehyde	InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3		chebi:17478		wikipedia	Anisaldehyde;	;kegg	C10761;	;hmdb	HMDB29686;	;formula	C8H8O2;	;cas	123-11-5;	;pmid	20809147;	;knapsack	C00002636
chebi:99210				N-(cyclohexylmethyl)-2-[(2S,3S,6R)-3-[[(3-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		C22H30FN3O4	InChI=1S/C22H30FN3O4/c23-16-7-4-8-17(11-16)25-22(29)26-19-10-9-18(30-20(19)14-27)12-21(28)24-13-15-5-2-1-3-6-15/h4,7-11,15,18-20,27H,1-3,5-6,12-14H2,(H,24,28)(H2,25,26,29)/t18-,19-,20+/m0/s1	419.491	C1CCC(CC1)CNC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)NC3=CC(=CC=C3)F	PGYGWAGYUXBZHY-SLFFLAALSA-N				lincs	LSM-10589;	;formula	C22H30FN3O4
chebi:70061				Landomycin F		C31H34O11	KTMJFKJPTSMGCD-VDMXRCJISA-N	582.59510	[H][C@@]1(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O[C@H](C[C@H]1O)Oc1cccc2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12	InChI=1S/C31H34O11/c1-12-7-15-9-18(33)26-27(24(15)17(32)8-12)29(37)16-5-4-6-21(25(16)30(26)38)41-22-11-20(35)31(14(3)40-22)42-23-10-19(34)28(36)13(2)39-23/h4-8,13-14,18-20,22-23,28,31-36H,9-11H2,1-3H3/t13-,14-,18-,19-,20-,22+,23+,28-,31-/m1/s1		chebi:22580		pmid	21188999;	;formula	C31H34O11
chebi:79635				2alpha-Methylpregn-4-ene-3,20-dione		328.48830	SGQKAJDGWMDIOH-YJIAGASKSA-N	2alpha-Methylprogesterone	C22H32O2	C[C@@H]1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4C(C)=O)[C@@H]3CCC2=CC1=O	InChI=1S/C22H32O2/c1-13-12-22(4)15(11-20(13)24)5-6-16-18-8-7-17(14(2)23)21(18,3)10-9-19(16)22/h11,13,16-19H,5-10,12H2,1-4H3/t13-,16+,17-,18+,19+,21-,22+/m1/s1				cas	2636-91-1;	;kegg	C15116;	;formula	C22H32O2
chebi:132290				3-[(2-aminoethyl)sulfanyl]-6-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		InChI=1S/C10H16N2O3S/c1-5-6-4-7(16-3-2-11)8(10(14)15)12(6)9(5)13/h5-8H,2-4,11H2,1H3,(H,14,15)	3-[(2-aminoethyl)sulfanyl]-6-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	C1(C(N2C1CC(C2C(O)=O)SCCN)=O)C	244.312	C10H16N2O3S	RFDLXEYGELAYRI-UHFFFAOYSA-N		chebi:22327	chebi:35627	chebi:25384		pmid	21263049;	;formula	C10H16N2O3S
chebi:61268				5-nitrosalicylate		InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)/p-1	PPDRLQLKHRZIJC-UHFFFAOYSA-M	182.11040	C7H4NO5	Oc1ccc(cc1C([O-])=O)[N+]([O-])=O	5-nitrosalicylate	2-hydroxy-5-nitrobenzoate		chebi:30762	chebi:25388		pmid	20081004;	;metacyc	CPD-12696;	;formula	C7H4NO5;	;reaxys	3908298
chebi:85741				triacylglycerol 54:5		C57H100O6	TAG(54:5)	TG(54:5)	881.4003	[*]C(=O)OCC(COC([*])=O)OC([*])=O	triacylglycerol(54:5)		chebi:17855		formula	C57H100O6
chebi:116726				N-(4-acetamidophenyl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide		C18H22N4O2	326.394	JTTJZVICOZMDME-UHFFFAOYSA-N	CC1CCC2=NN(C=C2C1)CC(=O)NC3=CC=C(C=C3)NC(=O)C	InChI=1S/C18H22N4O2/c1-12-3-8-17-14(9-12)10-22(21-17)11-18(24)20-16-6-4-15(5-7-16)19-13(2)23/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,19,23)(H,20,24)		chebi:13248	chebi:22160		lincs	LSM-28179;	;formula	C18H22N4O2
chebi:107979				1-[4-(2-pyridinyl)-1-piperazinyl]-2-(9H-xanthen-9-yl)ethanone		USMJFZYNIFTLDL-UHFFFAOYSA-N	InChI=1S/C24H23N3O2/c28-24(27-15-13-26(14-16-27)23-11-5-6-12-25-23)17-20-18-7-1-3-9-21(18)29-22-10-4-2-8-19(20)22/h1-12,20H,13-17H2	C24H23N3O2	C1CN(CCN1C2=CC=CC=N2)C(=O)CC3C4=CC=CC=C4OC5=CC=CC=C35	385.459				lincs	LSM-19356;	;formula	C24H23N3O2
chebi:4913				etretinate		3,7-Dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonanetetraenoic acid ethyl ester	ethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate	etretinate	etretinatum	Ethyl all-trans-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate	C23H30O3	CCOC(=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\c1c(C)cc(OC)c(C)c1C	InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+	HQMNCQVAMBCHCO-DJRRULDNSA-N	Ethyl (all-E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate	354.48250	etretinato		chebi:23990	chebi:51702		wikipedia	Etretinate;	;beilstein	2225606;	;kegg	D00316;	;formula	C23H30O3;	;lipid_maps_instance	LMPR01090046;	;cas	54350-48-0;	;patent	US4215215	US4105681	DE2414619;	;drugbank	DB00926
chebi:84215				gamma-glutamyltyramine		N-(gamma-glutamyl)tyramine	ICIIWGMCNMZIQX-NSHDSACASA-N	gamma-L-glutamyltyramine	InChI=1S/C13H18N2O4/c14-11(13(18)19)5-6-12(17)15-8-7-9-1-3-10(16)4-2-9/h1-4,11,16H,5-8,14H2,(H,15,17)(H,18,19)/t11-/m0/s1	N-[2-(4-hydroxyphenyl)ethyl]-L-glutamine	C13H18N2O4	N-(gamma-L-glutamyl)tyramine	266.29300	N[C@@H](CCC(=O)NCCc1ccc(O)cc1)C(O)=O		chebi:35735		pmid	24977328;	;reaxys	6224260;	;formula	C13H18N2O4;	;metacyc	CPD-17179
chebi:40482				(1S,3R,7S,8S,8aR)-8-\{2-[(2S,4R)-4-hydroxy-1-\{[5-(hydroxymethyl)-6-methoxynaphthalen-2-yl]methyl\}-6-oxopiperidin-2-yl]ethyl\}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate		WPVRNXUYVXQXPY-YFAYRSKXSA-N	[H]OC([H])([H])c1c(OC([H])([H])[H])c([H])c([H])c2c([H])c(c([H])c([H])c12)C([H])([H])N1C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[C@@]1([H])[C@]([H])(C([H])=C([H])C2=C([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]12[H])C([H])([H])[H]	8-[2-((2S)-4-HYDROXY-1-{[5-(HYDROXYMETHYL)-6-METHOXY-2-NAPHTHYL]METHYL}-6-OXOPIPERIDIN-2-YL)ETHYL]-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL 2-METHYLBUTANOATE	603.78810	C37H49NO6	InChI=1S/C37H49NO6/c1-6-23(3)37(42)44-34-16-22(2)15-27-9-7-24(4)30(36(27)34)13-11-28-18-29(40)19-35(41)38(28)20-25-8-12-31-26(17-25)10-14-33(43-5)32(31)21-39/h7-10,12,14-15,17,22-24,28-30,34,36,39-40H,6,11,13,16,18-21H2,1-5H3/t22-,23-,24-,28-,29+,30-,34-,36-/m0/s1	(1S,3R,7S,8S,8aR)-8-{2-[(2S,4R)-4-hydroxy-1-{[5-(hydroxymethyl)-6-methoxynaphthalen-2-yl]methyl}-6-oxopiperidin-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate		chebi:35748		pdbechem	AAY;	;formula	C37H49NO6
chebi:107615				(2S,4S)-4-(1-benzothiophen-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(phenylmethyl)-3,4-dihydro-2H-pyran-6-carboxamide		C1[C@@H](C=C(O[C@@H]1OCC2=CC=C(C=C2)CO)C(=O)NCC3=CC=CC=C3)C4=CSC5=CC=CC=C54	C29H27NO4S	HCHDWAVTMDCPLB-LXFBAYGMSA-N	485.596	InChI=1S/C29H27NO4S/c31-17-21-10-12-22(13-11-21)18-33-28-15-23(25-19-35-27-9-5-4-8-24(25)27)14-26(34-28)29(32)30-16-20-6-2-1-3-7-20/h1-14,19,23,28,31H,15-18H2,(H,30,32)/t23-,28+/m1/s1				lincs	LSM-18971;	;formula	C29H27NO4S
chebi:132525				an oligosaccharide-(1->4)-N-acetyl-beta-D-glucosamine-(1->4)-N-acetyl-alpha-D-glucosamine 1-phosphate(2-)		C16H26N2O14PR	501.112	[O-]P(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)O*)CO)CO)([O-])=O	an oligosaccharide-(1->4)-N-acetyl-beta-D-glucosamine-(1->4)-N-acetyl-alpha-D-glucosamine 1-phosphate	an oligosaccharide-(1->4)-N,N'-diacetylchitobiosylphosphate (2-)				formula	C16H26N2O14PR
chebi:120521				N-[3-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-[(4-methyl-2-pyrimidinyl)amino]-3-oxoprop-1-en-2-yl]benzamide		C23H22N6O3	WTAPNQLJGXVTTG-UHFFFAOYSA-N	430.460	InChI=1S/C23H22N6O3/c1-16-12-13-24-23(27-16)25-15-20(28-21(30)18-6-4-3-5-7-18)22(31)29-26-14-17-8-10-19(32-2)11-9-17/h3-15H,1-2H3,(H,28,30)(H,29,31)(H,24,25,27)	CC1=NC(=NC=C1)NC=C(C(=O)NN=CC2=CC=C(C=C2)OC)NC(=O)C3=CC=CC=C3		chebi:16180		lincs	LSM-31964;	;formula	C23H22N6O3
chebi:6890				Methylprednisolone sodium succinate		C26H33O8.Na	Methylprednisolone sodium succinate	Solu-Medrol				cas	2375-03-3;	;kegg	D00751;	;formula	C26H33O8.Na
chebi:17460		chebi:25055	chebi:14518	chebi:6491		lipoamide		205.34284	FCCDDURTIIUXBY-UHFFFAOYSA-N	alpha-lipoic acid amide	C8H15NOS2	vitamin N	Thioctamide	Thioctic acid amide	1,2-dithiolane-3-pentanamide	InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)	lipoacin	NC(=O)CCCCC1CCSS1	5-(1,2-dithiolan-3-yl)pentanamide	Lipoamide		chebi:29347		wikipedia	Lipoamide;	;cas	940-69-2;	;kegg	D00048	C00248;	;hmdb	HMDB00962;	;gmelin	1126642;	;formula	C8H15NOS2;	;lipid_maps_instance	LMFA08010006;	;beilstein	122470;	;metacyc	LIPOAMIDE;	;pmid	21521794	10224250	21108628;	;reaxys	122470
chebi:75320				2-amino-5-chloro-cis,cis-muconic 6-semialdehyde		InChI=1S/C6H6ClNO3/c7-4(3-9)1-2-5(8)6(10)11/h1-3H,8H2,(H,10,11)/b4-1+,5-2+	YEIFVAPTZWXPNE-GRSRPBPQSA-N	[H]C(=O)C(\\Cl)=C/C=C(/N)C(O)=O	(2E,4E)-2-amino-5-chloro-6-oxohexa-2,4-dienoic acid	C6H6ClNO3	175.57000		chebi:79020	chebi:38436	chebi:83925		metacyc	CPD-9161;	;formula	C6H6ClNO3;	;pmid	15580337
chebi:118804				2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	C22H33N3O5	InChI=1S/C22H33N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-6,16,18-20,26H,7-15H2,1H3,(H,23,27)(H,24,28)/t16-,18+,19+,20+/m0/s1	VZQKOZAJNGTVKC-MTFMMBMASA-N	419.515		chebi:22475		lincs	LSM-30253;	;formula	C22H33N3O5
chebi:69554				egonol-2-methylpropanoate		3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl 2-methylpropanoate	MOIMOJLRMXIUDV-UHFFFAOYSA-N	C23H24O6	396.43310	InChI=1S/C23H24O6/c1-14(2)23(24)26-8-4-5-15-9-17-12-19(29-22(17)21(10-15)25-3)16-6-7-18-20(11-16)28-13-27-18/h6-7,9-12,14H,4-5,8,13H2,1-3H3	COc1cc(CCCOC(=O)C(C)C)cc2cc(oc12)-c1ccc2OCOc2c1		chebi:35618	chebi:35748		pmid	21939219;	;formula	C23H24O6;	;reaxys	22007788
chebi:101694				2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide		InChI=1S/C22H27N3O6S/c1-30-17-2-5-19(6-3-17)32(28,29)25-20-7-4-18(31-21(20)15-26)14-22(27)24-13-10-16-8-11-23-12-9-16/h2-9,11-12,18,20-21,25-26H,10,13-15H2,1H3,(H,24,27)/t18-,20-,21+/m0/s1	C22H27N3O6S	SKMIIEGWSYGYOW-SESVDKBCSA-N	461.533	COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCCC3=CC=NC=C3		chebi:35358		lincs	LSM-13057;	;formula	C22H27N3O6S
chebi:67140		chebi:66935		phosphate monoester dianion		Orthophosphoric monoester(2-)	phosphoric acid monoester(2-)	[O-]P([O-])(=O)O[*]	a phosphate monoester	O4PR	94.97140	phosphoric acid monoester dianion	phosphate monoester(2-)	orthophosphoric monoester dianion	Orthophosphoric monoester (2-)				metacyc	Orthophosphoric-Monoesters;	;formula	O4PR
chebi:51516				acylimine		acylimines		chebi:24783		
chebi:28654		chebi:20116	chebi:1585		3-methyl-2-oxovalerate		alpha-oxo-beta-methylvalerate	2-Oxo-3-methylvalerate	JVQYSWDUAOAHFM-UHFFFAOYSA-M	129.13390	3-methyl-2-oxopentanoate	2-Oxo-3-methylpentanoate	InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1	3-Methyl-2-oxopentanoate	CCC(C)C(=O)C([O-])=O	alpha-keto-beta-methylvalerate	2-keto-3-methylvalerate	3-Methyl-2-oxovalerate	C6H9O3		chebi:35179		beilstein	3904281;	;kegg	C03465;	;hmdb	HMDB00491;	;reaxys	3904281;	;formula	C6H9O3
chebi:120110				2-[(2R,3S,6S)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		448.510	C22H25FN2O5S	KEJHSICNFQEVJK-NXXWWENFSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	InChI=1S/C22H25FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-12,15,18,20-21,25-26H,13-14H2,1H3,(H,24,27)/t15-,18-,20+,21+/m1/s1		chebi:35358		lincs	LSM-31553;	;formula	C22H25FN2O5S
chebi:103137				N-[(5R,6R,9R)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC(=CC=C3)F	501.591	InChI=1S/C27H36FN3O5/c1-18-13-31(14-20-7-6-8-21(28)11-20)19(2)16-36-24-12-22(29-26(32)17-34-4)9-10-23(24)27(33)30(3)15-25(18)35-5/h6-12,18-19,25H,13-17H2,1-5H3,(H,29,32)/t18-,19-,25+/m1/s1	KGYIFIZLZVXLPC-RRQZXNHTSA-N	C27H36FN3O5		chebi:24995		lincs	LSM-14482;	;formula	C27H36FN3O5
chebi:123782				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		InChI=1S/C28H38N4O5/c1-19-15-32(20(2)18-33)28(35)23-5-4-6-24(30-27(34)22-9-13-36-14-10-22)26(23)37-25(19)17-31(3)16-21-7-11-29-12-8-21/h4-8,11-12,19-20,22,25,33H,9-10,13-18H2,1-3H3,(H,30,34)/t19-,20-,25+/m0/s1	C28H38N4O5	WRJNAKNVXDMTDS-ZYLNGJIFSA-N	510.626	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO				lincs	LSM-35224;	;formula	C28H38N4O5
chebi:114720				2-chloro-N-[5-chloro-2-(4-methyl-1-piperazinyl)phenyl]benzenesulfonamide		C17H19Cl2N3O2S	InChI=1S/C17H19Cl2N3O2S/c1-21-8-10-22(11-9-21)16-7-6-13(18)12-15(16)20-25(23,24)17-5-3-2-4-14(17)19/h2-7,12,20H,8-11H2,1H3	JAXHRWLWPCLFRN-UHFFFAOYSA-N	400.324	CN1CCN(CC1)C2=C(C=C(C=C2)Cl)NS(=O)(=O)C3=CC=CC=C3Cl				lincs	LSM-26182;	;formula	C17H19Cl2N3O2S
chebi:17179		chebi:26857	chebi:15199		taurolithocholate		482.69730	InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/p-1/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1	QBYUNVOYXHFVKC-GBURMNQMSA-M	2-[(3alpha-hydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate	C26H44NO5S	taurolithocholate	[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2				kegg	C02592;	;formula	C26H44NO5S
chebi:26094				benzenedicarboxylic acid		C8H6O4	benzenedicarboxylic acid		chebi:35692	chebi:22723		formula	C8H6O4
chebi:34787				Heptanal		InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3	FEMA 2540	Heptan-1-al	n-Heptaldehyde	Heptyl aldehyde	1-Heptanal	Oenanthole	Enanthal	Heptanaldehyde	heptanal	Enanthic aldehyde	Aldehyde C7	Oenanthic aldehyde	C7H14O	Heptaldehyde	Aldehyde C-7	Heptanal	114.186	FXHGMKSSBGDXIY-UHFFFAOYSA-N	Enanthole	1-Heptaldehyde	Oenanthaldehyde	N-Heptaldehyde [UN3056] [Flammable liquid]	N-Heptanal	N-Heptylaldehyde	Heptylaldehyde	Oenanthol	CCCCCCC=O	Oenanthal	N-C6H13CHO	Enanthaldehyde		chebi:35746		wikipedia	Heptanal;	;kegg	C14390;	;hmdb	HMDB31475;	;formula	C7H14O;	;cas	111-71-7;	;pmid	23454028	22626821	24421258;	;knapsack	C00034880
chebi:91869				2-(N-(2-chloro-1-oxoethyl)-3,4-dimethylanilino)-N-cyclohexyl-2-(3-pyridinyl)acetamide		413.941	ZRDIMGZPSNNFQF-UHFFFAOYSA-N	CC1=C(C=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC3CCCCC3)C(=O)CCl)C	C23H28ClN3O2	InChI=1S/C23H28ClN3O2/c1-16-10-11-20(13-17(16)2)27(21(28)14-24)22(18-7-6-12-25-15-18)23(29)26-19-8-4-3-5-9-19/h6-7,10-13,15,19,22H,3-5,8-9,14H2,1-2H3,(H,26,29)				lincs	LSM-1796;	;formula	C23H28ClN3O2
chebi:95743				N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide		514.639	ALBVOUUIQWHTKA-JXALWOEJSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)C3=NC=CN=C3)[C@@H](C)CO	C26H34N4O5S	InChI=1S/C26H34N4O5S/c1-18(2)7-6-8-21-9-10-25-23(13-21)35-24(16-29(5)26(32)22-14-27-11-12-28-22)19(3)15-30(20(4)17-31)36(25,33)34/h9-14,18-20,24,31H,7,15-17H2,1-5H3/t19-,20+,24-/m1/s1		chebi:37622		lincs	LSM-7122;	;formula	C26H34N4O5S
chebi:15975		chebi:12096	chebi:20535	chebi:2107		1D-5-O-methyl-myo-inositol		DSCFFEYYQKSRSV-GWJPIIGYSA-N	(1R,2S,3r,4R,5S,6r)-6-methoxycyclohexane-1,2,3,4,5-pentol	1D-5-O-methyl-myo-inositol	CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O	1D-5-O-Methyl-myo-inositol	C7H14O6	Sequoyitol	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4-,5-,6+,7+	194.18246	5-O-Methyl-myo-inositol				kegg	C03365;	;formula	C7H14O6;	;cas	523-92-2;	;reaxys	2043787;	;knapsack	C00001172;	;pmid	12880325
chebi:72374				phosphatidylserine 44:2-OH(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS 44:2-OH	phosphatidylserine(44:2-OH)	C50H93NO11P	PS(44:2-OH)	915.2523		chebi:57262		formula	C50H93NO11P
chebi:126071				(2S,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-1-(4-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile		365.494	C21H23N3OS	CCC1=CSC(=N1)N2[C@@H]([C@H]([C@H]2C#N)C3=CC=C(C=C3)C4=CCCC4)CO	OJTGKSLRGSSVTQ-AQNXPRMDSA-N	InChI=1S/C21H23N3OS/c1-2-17-13-26-21(23-17)24-18(11-22)20(19(24)12-25)16-9-7-15(8-10-16)14-5-3-4-6-14/h5,7-10,13,18-20,25H,2-4,6,12H2,1H3/t18-,19-,20+/m1/s1				lincs	LSM-37638;	;formula	C21H23N3OS
chebi:95391				(2S,3R,4S)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(1-oxo-2-pyridin-4-ylethyl)-2-azetidinecarbonitrile		InChI=1S/C25H23N3O3/c1-31-21-4-2-3-20(14-21)18-5-7-19(8-6-18)25-22(15-26)28(23(25)16-29)24(30)13-17-9-11-27-12-10-17/h2-12,14,22-23,25,29H,13,16H2,1H3/t22-,23-,25-/m1/s1	C25H23N3O3	413.469	COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)C(=O)CC4=CC=NC=C4)CO	QYAAHEQVWPVPBC-VDKIKQQVSA-N				lincs	LSM-6770;	;formula	C25H23N3O3
chebi:12256				7-hydroxyisoflavone		WMKOZARWBMFKAS-UHFFFAOYSA-N	C15H10O3	InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H	4H-1-Benzopyran-4-one, 7-hydroxy-3-phenyl-	Oc1ccc2c(c1)occ(-c1ccccc1)c2=O	7-hydroxy-3-phenyl-4H-chromen-4-one	238.23810		chebi:55465		kegg	C15615;	;cba	568259;	;formula	C15H10O3;	;cas	13057-72-2;	;patent	EP0941992;	;reaxys	193534;	;pmid	22175340	16864424	21562980
chebi:69371				kalopanaxsaponin B		6-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-[(3beta)-3-{[2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy}-23-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	1221.37790	glycoside L-H2	tauroside St-H2	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	pericarsaponin Pk	akeboside Sth	akebia saponin PK	hederoside H1	InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,24-25,27-52,60-74H,10-23H2,1-8H3/t24-,25-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1	pulsatilla saponin F	RYHDIBJJJRNDSX-MCGLQMIESA-N	tauroside H2	C59H96O26	hederagenin 3-O-alpha-L-rhamnopyranosyl-(1->2)-O-alpha-L-arabinopyranoside 28-O-alpha-L-rhamnopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-O-beta-D-glucopyranosyl ester	hederacoside C		chebi:33308		cas	14216-03-6;	;reaxys	4229541;	;formula	C59H96O26;	;pmid	21870831
chebi:75876				(3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid		InChI=1S/C7H8O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m1/s1	DCDC	HEZMWWAKWCSUCB-PHDIDXHHSA-N	(3R,4R)-3,4-dihydroxy-3,4-dihydrobenzoic acid	O[C@@H]1C=CC(=C[C@H]1O)C(O)=O	(3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid	156.13600	C7H8O4		chebi:23468	chebi:79020		pmid	21383123;	;formula	C7H8O4;	;reaxys	2936284
chebi:31474				Diamthazole dihydrochloride		C15H23N3OS.2HCl	Dimazole dihydrochloride	Diamthazole dihydrochloride				cas	136-96-9;	;kegg	D01702;	;formula	C15H23N3OS.2HCl
chebi:132460				2-methylhop-22(29)-ene		424.407	C31H52	InChI=1S/C31H52/c1-20(2)22-12-15-28(6)23(22)13-16-30(8)25(28)10-11-26-29(7)19-21(3)18-27(4,5)24(29)14-17-31(26,30)9/h21-26H,1,10-19H2,2-9H3/t21-,22-,23+,24+,25-,26-,28+,29+,30-,31-/m1/s1	WRWGAVHZMRVAHC-CTUQLNGPSA-N	C1[C@@H](CC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@@](CC3)([H])[C@]5(CC[C@@H]([C@]5([H])CC4)C(=C)C)C)C)C)[H])C)[H])(C)C)C				pmid	20421508;	;formula	C31H52
chebi:107578				LSM-18934		C15H15NO2S2	C1CC2CC1C3C2SC4=C(C3C5=CC=CO5)SC(=O)N4	InChI=1S/C15H15NO2S2/c17-15-16-14-13(20-15)11(9-2-1-5-18-9)10-7-3-4-8(6-7)12(10)19-14/h1-2,5,7-8,10-12H,3-4,6H2,(H,16,17)	PGOHYRVPWXTGJJ-UHFFFAOYSA-N	305.418				lincs	LSM-18934;	;formula	C15H15NO2S2
chebi:81894				Flocoumafen		542.54440	InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2	KKBGNYHHEIAGOH-UHFFFAOYSA-N	C33H25F3O4	Oc1c(C2CC(Cc3ccccc23)c2ccc(OCc3ccc(cc3)C(F)(F)F)cc2)c(=O)oc2ccccc12				cas	90035-08-8;	;kegg	C18696	D07134;	;formula	C33H25F3O4
chebi:131269				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid phenyl ester		InChI=1S/C23H33N5O5/c1-17-13-27(18(2)15-29)22(30)10-7-11-28-19(12-24-25-28)16-32-21(17)14-26(3)23(31)33-20-8-5-4-6-9-20/h4-6,8-9,12,17-18,21,29H,7,10-11,13-16H2,1-3H3/t17-,18-,21-/m0/s1	459.540	VVYGNONDBDDRFX-WFXMLNOXSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=CC=C3)[C@@H](C)CO	C23H33N5O5		chebi:24995		lincs	LSM-24859;	;formula	C23H33N5O5
chebi:112758				7-(difluoromethyl)-N-(5-methyl-3-isoxazolyl)-5-(4-methylphenyl)-3-pyrazolo[1,5-a]pyrimidinecarboxamide		C19H15F2N5O2	383.352	OGKNMSDIMTWQFP-UHFFFAOYSA-N	InChI=1S/C19H15F2N5O2/c1-10-3-5-12(6-4-10)14-8-15(17(20)21)26-18(23-14)13(9-22-26)19(27)24-16-7-11(2)28-25-16/h3-9,17H,1-2H3,(H,24,25,27)	CC1=CC=C(C=C1)C2=NC3=C(C=NN3C(=C2)C(F)F)C(=O)NC4=NOC(=C4)C				lincs	LSM-24168;	;formula	C19H15F2N5O2
chebi:27796		chebi:27123	chebi:9730		trimethobenzamide		388.45740	trimethobenzamide	COc1cc(cc(OC)c1OC)C(=O)NCc1ccc(OCCN(C)C)cc1	InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)	N-[[4-(2-dimethylaminoethoxy)phenyl]methyl]-3,4,5-trimethoxybenzamide	trimethobenzamidum	FEZBIKUBAYAZIU-UHFFFAOYSA-N	C21H28N2O5	trimetobenzamida	N-{4-[2-(dimethylamino)ethoxy]benzyl}-3,4,5-trimethoxybenzamide		chebi:22702		wikipedia	Trimethobenzamide;	;beilstein	2186451;	;lincs	LSM-2750;	;kegg	D08643	C07178;	;formula	C21H28N2O5;	;cas	138-56-7;	;drugbank	DB00662
chebi:81992				Fenchlorazole-ethyl		403.47600	C12H8Cl5N3O2	GMBRUAIJEFRHFQ-UHFFFAOYSA-N	InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3	CCOC(=O)c1nc(n(n1)-c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl		chebi:23697		cas	103112-35-2;	;kegg	C18831;	;formula	C12H8Cl5N3O2
chebi:130985				4-[4-[(8S,9S,10S)-6-ethylsulfonyl-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		CCS(=O)(=O)N1CCCCN2[C@H](C1)[C@@H]([C@H]2CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)N(C)C	C26H35N3O4S	XKMPVOSJABXCIB-SDHSZQHLSA-N	InChI=1S/C26H35N3O4S/c1-4-34(32,33)28-15-5-6-16-29-23(17-28)25(24(29)18-30)21-11-7-19(8-12-21)20-9-13-22(14-10-20)26(31)27(2)3/h7-14,23-25,30H,4-6,15-18H2,1-3H3/t23-,24-,25+/m1/s1	485.641				lincs	LSM-42533;	;formula	C26H35N3O4S
chebi:68800				chaetochromin D		544.50560	InChI=1S/C30H24O10/c1-9-11(3)39-19-5-13-21(15(31)7-17(33)23(13)29(37)25(19)27(9)35)22-14-6-20-26(28(36)10(2)12(4)40-20)30(38)24(14)18(34)8-16(22)32/h5-9,11,31-34,37-38H,1-4H3/t9-,11-/m0/s1	C30H24O10	C[C@@H]1Oc2cc3c(c(O)cc(O)c3c(O)c2C(=O)[C@H]1C)-c1c(O)cc(O)c2c(O)c3c(cc12)oc(C)c(C)c3=O	OXYDHUNPMSPUCC-ONGXEEELSA-N	(2S,3S)-5,5',6,6',8,8'-hexahydroxy-2,2',3,3'-tetramethyl-2,3-dihydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione				chemspider	4587927;	;reaxys	5686127;	;formula	C30H24O10;	;pmid	3594673
chebi:9417				Taxine A		InChI=1S/C35H47NO10/c1-18-24(44-19(2)37)15-23-26(45-20(3)38)14-22-17-35(6,32(42)30(40)28(18)34(23,4)5)27(39)16-25(22)46-33(43)31(41)29(36(7)8)21-12-10-9-11-13-21/h9-14,23-27,29-31,39-41H,15-17H2,1-8H3/b22-14+/t23-,24-,25-,26-,27-,29-,30+,31+,35-/m0/s1	Taxine A	KOTXAHKUCAQPQA-MCBQMXOVSA-N	CN(C)[C@H]([C@@H](O)C(=O)O[C@H]1C[C@H](O)[C@]2(C)C\\C1=C/[C@H](OC(C)=O)[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](O)C2=O)C1(C)C)c1ccccc1	641.750	C35H47NO10				cas	1361-49-5;	;kegg	C10619;	;knapsack	C00002364;	;formula	C35H47NO10
chebi:33143				chromic acid		chromic(VI) acid	dihydrogen(tetraaoxidochromate)	[H]O[Cr](=O)(=O)O[H]	KRVSOGSZCMJSLX-UHFFFAOYSA-L	H2CrO4	118.00958	InChI=1S/Cr.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2	tetraoxochromic acid	CrH2O4	chromic acid	[CrO2(OH)2]	dihydroxidodioxidochromium				cas	7738-94-5;	;gmelin	25982;	;formula	CrH2O4
chebi:106425				N-[(4S,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		474.594	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	InChI=1S/C25H38N4O5/c1-16-12-29(23(30)14-27(3)4)17(2)15-34-21-10-9-19(26-24(31)18-7-8-18)11-20(21)25(32)28(5)13-22(16)33-6/h9-11,16-18,22H,7-8,12-15H2,1-6H3,(H,26,31)/t16-,17-,22+/m0/s1	C25H38N4O5	JUIHLWHRNYURSY-PNLZDCPESA-N		chebi:24995		lincs	LSM-17784;	;formula	C25H38N4O5
chebi:119456				LSM-30905		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C33H37N3O4/c1-22-18-36(23(2)20-37)33(39)31-30(27-16-10-11-17-28(27)35(31)4)26-15-9-8-14-25(26)21-40-29(22)19-34(3)32(38)24-12-6-5-7-13-24/h5-17,22-23,29,37H,18-21H2,1-4H3/t22-,23+,29-/m1/s1	ULIRFODWPVJJJM-RLPNJSHFSA-N	539.666	C33H37N3O4		chebi:46867		lincs	LSM-30905;	;formula	C33H37N3O4
chebi:27893		chebi:20363	chebi:1828		4-fluorobenzoate		BBYDXOIZLAWGSL-UHFFFAOYSA-M	[O-]C(=O)c1ccc(F)cc1	C7H4FO2	InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1	p-fluorobenzoate	4-Fluorobenzoate	139.10440		chebi:24070		beilstein	3904779;	;um-bbd_compid	c1039;	;kegg	C02371;	;reaxys	3904779;	;formula	C7H4FO2
chebi:132599				phosphatidylethanolamine 42:10		PE 42:10	269.146	C47H74NO8P	Phosphatidylethanolamine(42:10)	PE(42:10)	[C@@H](COC(=O)*)(COP(OCC[NH3+])(=O)[O-])OC(=O)*		chebi:64612		formula	C47H74NO8P
chebi:116760				2-[5-(anilinomethylidene)-4-oxo-2-sulfanylidene-3-thiazolidinyl]acetic acid		InChI=1S/C12H10N2O3S2/c15-10(16)7-14-11(17)9(19-12(14)18)6-13-8-4-2-1-3-5-8/h1-6,13H,7H2,(H,15,16)	DVVLESVKJXGQMK-UHFFFAOYSA-N	C1=CC=C(C=C1)NC=C2C(=O)N(C(=S)S2)CC(=O)O	294.352	C12H10N2O3S2				lincs	LSM-28212;	;formula	C12H10N2O3S2
chebi:860				2,2-Dimethyl-8-prenylchromene 6-carboxylic acid		272.340	InChI=1S/C17H20O3/c1-11(2)5-6-12-9-14(16(18)19)10-13-7-8-17(3,4)20-15(12)13/h5,7-10H,6H2,1-4H3,(H,18,19)	CC(C)=CCc1cc(cc2C=CC(C)(C)Oc12)C(O)=O	2,2-Dimethyl-8-prenylchromene 6-carboxylic acid	C17H20O3	MCQWYGYDCGLCJD-UHFFFAOYSA-N				cas	151731-50-9;	;kegg	C09003;	;knapsack	C00002424;	;formula	C17H20O3
chebi:5127				Flurandrenolide		Fludroxycortide	C24H33FO6	Flurandrenolide	CORDRAN (TN)				cas	1524-88-5;	;kegg	D00328;	;formula	C24H33FO6
chebi:18257		chebi:7784		ornithine		InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)	Orn	ornithine	2,5-Diaminovaleric acid	DL-Ornithine	Ornithine	C5H12N2O2	2,5-Diaminopentanoic acid	132.16106	NCCCC(N)C(O)=O	2,5-diaminopentanoic acid	AHLPHDHHMVZTML-UHFFFAOYSA-N		chebi:83925		beilstein	1722296;	;kegg	C01602;	;formula	C5H12N2O2;	;gmelin	847696;	;cas	616-07-9;	;reaxys	1722296;	;knapsack	C00001384;	;pmid	17190852	15449570	22264337
chebi:58973				N-acetyl-1-[(2R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-histidine		(R)-HNE-histidine	(R)-HNE-L-histidine	R-HNE-histidine	INPAKWNFLOQYEI-JWMHWRSXSA-N	N-acetyl-1-[(2R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-histidine	C17H27N3O5	InChI=1S/C17H27N3O5/c1-3-4-5-6-15-14(8-16(22)25-15)20-9-12(18-10-20)7-13(17(23)24)19-11(2)21/h9-10,13-16,22H,3-8H2,1-2H3,(H,19,21)(H,23,24)/t13-,14?,15+,16?/m0/s1	[H][C@]1(CCCCC)OC(O)CC1n1cnc(C[C@H](NC(C)=O)C(O)=O)c1	353.41340		chebi:84076		pmid	16603628;	;formula	C17H27N3O5
chebi:124511				1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CNC)[C@H](C)CO	NKEDBFYWGSEEHO-IYOUNJFTSA-N	392.493	InChI=1S/C20H32N4O4/c1-12(2)22-20(27)23-15-6-7-17-16(8-15)19(26)24(14(4)11-25)10-13(3)18(28-17)9-21-5/h6-8,12-14,18,21,25H,9-11H2,1-5H3,(H2,22,23,27)/t13-,14+,18-/m0/s1	C20H32N4O4		chebi:35618		lincs	LSM-35953;	;formula	C20H32N4O4
chebi:34066				1,6-Dinitropyrene		292.246	InChI=1S/C16H8N2O4/c19-17(20)13-8-4-10-2-6-12-14(18(21)22)7-3-9-1-5-11(13)16(10)15(9)12/h1-8H	GUXACCKTQWVTLG-UHFFFAOYSA-N	[O-][N+](=O)c1ccc2ccc3c(ccc4ccc1c2c34)[N+]([O-])=O	1,6-Dinitropyrene	C16H8N2O4				cas	42397-64-8;	;kegg	C14424;	;formula	C16H8N2O4
chebi:63180				(13S)-edaxadiene		(3S)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-1-en-3-ol	(13S)-edaxadiene	InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19+,20+/m0/s1	290.48340	C20H34O	[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC[C@](C)(O)C=C	(13S)-isotuberculosinol	TXBORCBWDUAHAC-JQERWDHBSA-N	(13S)-nosyberkol		chebi:59685		pmid	21290071	21228491;	;formula	C20H34O;	;reaxys	20452639
chebi:103793				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		599.556	DCKQIPUZKHPVQM-UKTDVOJESA-N	C30H28F3N3O7	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	InChI=1S/C30H28F3N3O7/c31-30(32,33)17-2-4-18(5-3-17)35-29(39)36-19-6-8-23-21(10-19)22-11-20(42-26(14-37)28(22)43-23)12-27(38)34-13-16-1-7-24-25(9-16)41-15-40-24/h1-10,20,22,26,28,37H,11-15H2,(H,34,38)(H2,35,36,39)/t20-,22+,26-,28-/m1/s1				lincs	LSM-15137;	;formula	C30H28F3N3O7
chebi:120386				2-chloro-N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		C20H24Cl2N2O6S2	InChI=1S/C20H24Cl2N2O6S2/c21-14-5-8-16(9-6-14)31(26,27)23-12-11-15-7-10-18(19(13-25)30-15)24-32(28,29)20-4-2-1-3-17(20)22/h1-6,8-9,15,18-19,23-25H,7,10-13H2/t15-,18+,19+/m0/s1	QAKAPBFRRSNHFG-KFKAGJAMSA-N	523.453	C1C[C@H]([C@H](O[C@@H]1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CO)NS(=O)(=O)C3=CC=CC=C3Cl				lincs	LSM-31829;	;formula	C20H24Cl2N2O6S2
chebi:32012				Pirbuterol hydrochloride		Pirbuterol hydrochloride	C12H20N2O3.2HCl				cas	38029-10-6;	;kegg	D01349;	;formula	C12H20N2O3.2HCl
chebi:92401				6-(1,3-dioxo-2-benzo[de]isoquinolinyl)-N-hydroxyhexanamide		C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCCCC(=O)NO	InChI=1S/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)	JTDYUFSDZATMKU-UHFFFAOYSA-N	C18H18N2O4	326.347				lincs	LSM-2499;	;formula	C18H18N2O4
chebi:126941				1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		561.673	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO	InChI=1S/C31H39N5O5/c1-19(2)32-30(39)33-23-13-14-27-25(15-23)29(38)36(21(4)18-37)16-20(3)28(41-27)17-35(5)31(40)34-26-12-8-10-22-9-6-7-11-24(22)26/h6-15,19-21,28,37H,16-18H2,1-5H3,(H,34,40)(H2,32,33,39)/t20-,21+,28+/m1/s1	C31H39N5O5	KYHZFTDIMWCHFE-GGJMMHKRSA-N				lincs	LSM-38504;	;formula	C31H39N5O5
chebi:1865				4-hydroxyglucobrassicin		4-Ohimg	1-S-[2-(4-hydroxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose	4-Hydroxyglucobrassicin	InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/t10-,13-,14+,15-,16+/m1/s1	OC[C@H]1O[C@@H](SC(Cc2c[nH]c3cccc(O)c23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O	C16H20N2O10S2	CSMYCLLHRFFFLG-IRHMCKRBSA-N	464.46948		chebi:79364		pmid	11397436	17828429;	;cas	83327-20-2;	;kegg	C08422;	;formula	C16H20N2O10S2;	;beilstein	8172243;	;metacyc	4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATE;	;knapsack	C00000127;	;reaxys	8172243
chebi:2226				6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoate		O\\C(C([O-])=O)=C(\\Cl)/C=C/C(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1	C14H7Cl4O4	UTGDEXKGRFRGPM-HFACTSAFSA-M	(2E,4E)-3,8,8-trichloro-7-(4-chlorophenyl)-2-hydroxy-6-oxoocta-2,4,7-trienoate	InChI=1S/C14H8Cl4O4/c15-8-3-1-7(2-4-8)11(13(17)18)10(19)6-5-9(16)12(20)14(21)22/h1-6,20H,(H,21,22)/p-1/b6-5+,12-9+	381.01600		chebi:35902		kegg	C06645;	;formula	C14H7Cl4O4
chebi:115241				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		483.561	InChI=1S/C25H33N5O5/c1-6-23(31)30-13-16(2)22(34-5)14-29(4)25(33)19-11-18(7-8-21(19)35-15-17(30)3)28-24(32)20-12-26-9-10-27-20/h7-12,16-17,22H,6,13-15H2,1-5H3,(H,28,32)/t16-,17+,22-/m1/s1	CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C	C25H33N5O5	FXOJDLIATDATEB-HYFFOGBASA-N		chebi:24995		lincs	LSM-26698;	;formula	C25H33N5O5
chebi:114124				N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		535.632	InChI=1S/C30H37N3O6/c1-20-17-33(21(2)19-34)30(36)26-15-23(9-8-22-6-5-7-25(14-22)37-4)16-31-28(26)39-27(20)18-32(3)29(35)24-10-12-38-13-11-24/h5-7,14-16,20-21,24,27,34H,10-13,17-19H2,1-4H3/t20-,21+,27-/m1/s1	C30H37N3O6	QMNGWUQFDFUPIZ-PBDKAQRYSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO		chebi:51683		lincs	LSM-25556;	;formula	C30H37N3O6
chebi:129673				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide		C37H38N4O5S	RPCBUSZJYVBWAG-CAHKVJEUSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC4=CC=CC=C4S3)O[C@H]1CN(C)CC5=CC=C(C=C5)OC6=CC=CC=C6)[C@@H](C)CO	InChI=1S/C37H38N4O5S/c1-24-20-41(25(2)23-42)37(44)29-12-9-14-31(38-35(43)36-39-30-13-7-8-15-33(30)47-36)34(29)46-32(24)22-40(3)21-26-16-18-28(19-17-26)45-27-10-5-4-6-11-27/h4-19,24-25,32,42H,20-23H2,1-3H3,(H,38,43)/t24-,25-,32-/m0/s1	650.789		chebi:35618		lincs	LSM-41224;	;formula	C37H38N4O5S
chebi:59272				4,6-dideoxy-4-(2-methoxypropanamido)-3-C-Me-L-Manp2Me-(1->3)-Fucp		6-deoxy-3-O-{4,6-dideoxy-4-[(2-methoxypropanoyl)amino]-3-C-methyl-2-O-methyl-L-mannopyranosyl}-L-galactopyranose	4,6-dideoxy-4-(2-methoxypropanamido)-3-C-methyl-2-O-methyl-L-mannopyranosyl-(1->3)-L-galactopyranose	4,6-dideoxy-2-O-Me-3-C-Me-4-(2'-methoxypropionamido)-L-manno-hexp-(1->3)-Fuc	WXRMULXJDGUOQT-JKNYYXRYSA-N	C18H33NO10	COC(C)C(=O)N[C@H]1[C@H](C)OC(O[C@@H]2[C@H](O)[C@H](C)OC(O)[C@H]2O)[C@H](OC)[C@]1(C)O	InChI=1S/C18H33NO10/c1-7-10(20)12(11(21)16(23)27-7)29-17-14(26-6)18(4,24)13(8(2)28-17)19-15(22)9(3)25-5/h7-14,16-17,20-21,23-24H,1-6H3,(H,19,22)/t7-,8-,9?,10+,11-,12+,13-,14-,16?,17?,18+/m0/s1	423.45530				pmid	7496145;	;formula	C18H33NO10
chebi:128189				1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(phenylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-2-methoxyethanone		COCC(=O)N1CC2(CCN(CC2)CC3=CC=CC=C3)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC	InChI=1S/C27H33N3O4/c1-33-17-24(32)30-18-27(10-12-29(13-11-27)15-19-6-4-3-5-7-19)25-21-9-8-20(34-2)14-22(21)28-26(25)23(30)16-31/h3-9,14,23,28,31H,10-13,15-18H2,1-2H3/t23-/m1/s1	463.570	CFUPJBLPFAFPTJ-HSZRJFAPSA-N	C27H33N3O4				lincs	LSM-39744;	;formula	C27H33N3O4
chebi:105635				N-(4-fluorophenyl)-1-(3-methylphenyl)-4-pyrazolo[3,4-d]pyrimidinamine		InChI=1S/C18H14FN5/c1-12-3-2-4-15(9-12)24-18-16(10-22-24)17(20-11-21-18)23-14-7-5-13(19)6-8-14/h2-11H,1H3,(H,20,21,23)	CTQVDIVACCDMGM-UHFFFAOYSA-N	C18H14FN5	319.336	CC1=CC(=CC=C1)N2C3=C(C=N2)C(=NC=N3)NC4=CC=C(C=C4)F				lincs	LSM-16998;	;formula	C18H14FN5
chebi:63959				celastrol		(2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid	KQJSQWZMSAGSHN-JJWQIEBTSA-N	InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1	C29H38O4	Tripterine	D:A-Friedo-24-noroleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-, (20alpha)-	(2R,4aS,6aS,12bR,14aS,14bR)-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-2-picenecarboxylic acid	450.60960	[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O	3-hydroxy-9beta,13alpha-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid		chebi:25384		hmdb	HMDB02385;	;formula	C29H38O4;	;cas	34157-83-0;	;patent	KR20100097843	US2011263693;	;pmid	22206928	21866552	21666907	21569548	22334592	21414301	21466843	11809076	21425580	21865725	21134410	22087583	20954803	20934245	21850367	15593077;	;reaxys	2194425
chebi:131612				tarocin A		481.388	GBVCJLDLMGPDCL-ZSEKCTLFSA-N	InChI=1S/C24H17F6NO3/c1-13-21(16-9-17(23(25,26)27)12-18(10-16)24(28,29)30)34-22(33)31(13)20(32)11-15-7-4-6-14-5-2-3-8-19(14)15/h2-10,12-13,21H,11H2,1H3/t13-,21-/m0/s1	(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[(naphthalen-1-yl)acetyl]-1,3-oxazolidin-2-one	C24H17F6NO3	N1(C(O[C@@H]([C@@H]1C)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=O)C(=O)CC=3C4=C(C=CC=C4)C=CC3		chebi:35356	chebi:23003		pmid	26962156;	;formula	C24H17F6NO3
chebi:40456				(2S)-N-[(1S,3S,4S)-1-benzyl-4-\{[(2,6-dimethylphenoxy)acetyl]amino\}-3-hydroxy-5-phenylpentyl]-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide		C37H48N4O5	N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE	[H]O[C@@]([H])(C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N1C(=O)N([H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])[C@@]([H])(N([H])C(=O)C([H])([H])Oc1c(c([H])c([H])c([H])c1C([H])([H])[H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	(2S)-N-[(1S,3S,4S)-1-benzyl-4-{[(2,6-dimethylphenoxy)acetyl]amino}-3-hydroxy-5-phenylpentyl]-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide	KJHKTHWMRKYKJE-SUGCFTRWSA-N	628.80098	InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1		chebi:29347		wikipedia	Lopinavir;	;pdbechem	AB1;	;formula	C37H48N4O5
chebi:84838				O-isobutyryl-L-carnitine		C11H21NO4	231.28870	Isobutyryl-L-(-)-carnitine	Iso-butyryl-L(-)-carnitin	(3R)-3-[(2-methylpropanoyl)oxy]-4-(trimethylazaniumyl)butanoate	Isobutyryl-carnitine	InChI=1S/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3/t9-/m1/s1	(R)-isobutyrylcarnitine	LRCNOZRCYBNMEP-SECBINFHSA-N	Isobutyryl-L-carnitine	O-isobutanoyl-(R)-carnitine	CC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C		chebi:73017	chebi:133447	chebi:75659		cas	25518-49-4;	;hmdb	HMDB00736;	;reaxys	4138517;	;formula	C11H21NO4;	;pmid	23485643
chebi:69051				Steperoxide A		QYJVCFQEMCWLHS-GZZJDILISA-N	[H][C@@]12C[C@]3(CC[C@@H]1O)C(C)(C)CCC(=O)[C@@]3(C)OO2	InChI=1S/C14H22O4/c1-12(2)6-5-11(16)13(3)14(12)7-4-9(15)10(8-14)17-18-13/h9-10,15H,4-8H2,1-3H3/t9-,10+,13+,14+/m0/s1	C14H22O4	254.32210		chebi:23482		pmid	21954864;	;formula	C14H22O4
chebi:83522				terbutylazine-desethyl		InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)	desethylterbuthylazine	N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine	201.65700	LMKQNTMFZLAJDV-UHFFFAOYSA-N	6-chloro-N-(1,1-dimethylethyl)-1,3,5-triazine-2,4-diamine	C7H12ClN5	CC(C)(C)Nc1nc(N)nc(Cl)n1				cas	30125-63-4;	;pmid	22752446	22983624;	;formula	C7H12ClN5;	;reaxys	514392
chebi:46903				cholesteryl octadeca-9,12-dienoate		[H]C(CCCCC)=C([H])CC([H])=C([H])CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]1([H])[C@]2([H])CC[C@]2(C)[C@]([H])(CC[C@@]12[H])[C@H](C)CCCC(C)C	C45H76O2	649.08374	NAACPBBQTFFYQB-XNTGVSEISA-N	(3beta)-cholest-5-en-3-yl octadeca-9,12-dienoate	InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1		chebi:132002		beilstein	5784793;	;formula	C45H76O2
chebi:111790				N-[[(2S,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylmethanesulfonamide		427.560	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	GJNVPSGZCJMKRU-ZRGWGRIASA-N	InChI=1S/C20H33N3O5S/c1-14-11-23(15(2)13-24)20(25)10-16-9-17(21(3)4)7-8-18(16)28-19(14)12-22(5)29(6,26)27/h7-9,14-15,19,24H,10-13H2,1-6H3/t14-,15+,19-/m1/s1	C20H33N3O5S		chebi:23665		lincs	LSM-23203;	;formula	C20H33N3O5S
chebi:69897				PM050511		HUWRGLWOOQKCCY-UNNKBTQVSA-N	C31H46O9	(2E,6E,8E,12E)-13-(6-Methoxy-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-3,5,7,11-tetramethyl-2,6,8,12-tridecatetraen-4-yl beta-D-glucopyranoside	562.69150	COc1oc(\\C=C\\C(C)C\\C=C\\C(C)=C\\C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(\\C)=C\\C)c(C)c(=O)c1C	InChI=1S/C31H46O9/c1-9-19(4)29(40-31-28(36)27(35)26(34)24(16-32)39-31)20(5)15-18(3)12-10-11-17(2)13-14-23-21(6)25(33)22(7)30(37-8)38-23/h9-10,12-15,17,20,24,26-29,31-32,34-36H,11,16H2,1-8H3/b12-10+,14-13+,18-15+,19-9+/t17?,20?,24-,26-,27+,28-,29?,31+/m1/s1				pmid	21718029;	;formula	C31H46O9
chebi:15493		chebi:11899	chebi:20222	chebi:1699		3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA		S-(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestane-26-thioate	THCA-CoA	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}	MNYDLIUNNOCPHG-TUTZYBGQSA-N	3alpha,7alpha,12alpha-trihydroxycoprostanoyl-CoA	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA	InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1	S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl)-coenzyme A	[H][C@@](C)(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C	Thca-CoA	3,7,12-Trihydroxy-5beta-cholestanoyl-CoA	3,7,12-trihydroxycoprostanoyl-CoA	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-	C48H80N7O20P3S	trihydroxycoprostanoyl-CoA	1200.17126	3,7,12-Trihydroxycholestan-26-oyl-coa		chebi:23197		cas	57458-60-3;	;kegg	C04760;	;pmid	1351423	8694830	8301225	3183523	12966071;	;formula	C48H80N7O20P3S
chebi:47299				4-amino-5-bromo-1-(5-O-phosphono-beta-D-arabinofuranosyl)pyrimidin-2(1H)-one		402.09270	4-amino-5-bromo-1-(5-O-phosphono-beta-D-arabinofuranosyl)pyrimidin-2(1H)-one	KOHPTSGPCYTYFB-MNCSTQPFSA-N	[H]O[C@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H])n1c([H])c(Br)c(nc1=O)N([H])[H]	PHOSPHORIC ACID MONO-[5-(4-AMINO-5-BROMO-2-OXO-2H-PYRIMIDIN-1-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER	InChI=1S/C9H13BrN3O8P/c10-3-1-13(9(16)12-7(3)11)8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,14-15H,2H2,(H2,11,12,16)(H2,17,18,19)/t4-,5-,6+,8-/m1/s1	C9H13BrN3O8P				pdbechem	CB2;	;formula	C9H13BrN3O8P
chebi:4536				diffutin		(2S)-2-(3,4-dimethoxyphenyl)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-5-yl beta-D-glucopyranoside	InChI=1S/C23H28O10/c1-29-15-5-3-11(7-18(15)30-2)14-6-4-13-16(31-14)8-12(25)9-17(13)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,14,19-28H,4,6,10H2,1-2H3/t14-,19+,20+,21-,22+,23+/m0/s1	COc1ccc(cc1OC)[C@@H]1CCc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2O1	464.46240	ZNWIOJJMPZWSQO-YRDUZITASA-N	C23H28O10		chebi:72585	chebi:22798		wikipedia	Diffutin;	;kegg	C09636;	;formula	C23H28O10;	;lipid_maps_instance	LMPK12020267;	;cas	89289-91-8;	;reaxys	6549261;	;knapsack	C00008768
chebi:71381				N-tetracosanoyl-15-methylhexadecasphing-4-enine		15-methyl-N-tetracosanoylhexadecasphing-4-enine	TVDHQFWAJSGJQN-KBONVYKJSA-N	InChI=1S/C41H81NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30-33-36-41(45)42-39(37-43)40(44)35-32-29-26-23-21-22-25-28-31-34-38(2)3/h32,35,38-40,43-44H,4-31,33-34,36-37H2,1-3H3,(H,42,45)/b35-32+/t39-,40+/m0/s1	Cer 41:1;2	Cer (d17:1;2/24:0)	C41H81NO3	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]tetracosanamide	636.08670		chebi:70846		formula	C41H81NO3
chebi:107447				4-fluoro-N-(7-methyl-4-oxo-2-thieno[3,2-d][1,3]thiazinyl)benzamide		C14H9FN2O2S2	320.365	InChI=1S/C14H9FN2O2S2/c1-7-6-20-11-10(7)16-14(21-13(11)19)17-12(18)8-2-4-9(15)5-3-8/h2-6H,1H3,(H,16,17,18)	CC1=CSC2=C1N=C(SC2=O)NC(=O)C3=CC=C(C=C3)F	BTKQVTWFCFGYHS-UHFFFAOYSA-N				lincs	LSM-18802;	;formula	C14H9FN2O2S2
chebi:133023				lifitegrast		SAR-1118	615.483	SAR1118	C29H24Cl2N2O7S	InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1	N-[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl]-3-(methanesulfonyl)-L-phenylalanine	lifitegrast	C12=C(C=C(C=C1)C(N3CC=4C(CC3)=C(C(=C(C4)Cl)C(N[C@@H](CC5=CC=CC(=C5)S(C)(=O)=O)C(=O)O)=O)Cl)=O)OC=C2	JFOZKMSJYSPYLN-QHCPKHFHSA-N	Xiidra	SAR 1118		chebi:48927		wikipedia	Lifitegrast;	;kegg	D10374;	;formula	C29H24Cl2N2O7S;	;cas	1025967-78-5;	;pmid	22330307	21330663	27055211	24289915	27354762	22538219	20445119	26807723	20334535	26365210	27388660	23215542	24900456	23256487;	;reaxys	19179816
chebi:108478				1,3,8-trimethyl-5,10-diphenylpyrimido[1,2]pyrrolo[4,5-b]pyridazine-2,4-dione		InChI=1S/C24H20N4O2/c1-15-14-18(16-10-6-4-7-11-16)21-22-19(23(29)27(3)24(30)26(22)2)20(28(21)25-15)17-12-8-5-9-13-17/h4-14H,1-3H3	C24H20N4O2	396.442	RKYFUURODUYWKJ-UHFFFAOYSA-N	CC1=NN2C(=C3C(=C2C(=C1)C4=CC=CC=C4)N(C(=O)N(C3=O)C)C)C5=CC=CC=C5				lincs	LSM-19854;	;formula	C24H20N4O2
chebi:122696				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		522.680	C30H42N4O4	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4	InChI=1S/C30H42N4O4/c1-21-17-34(18-23-9-8-14-31-16-23)22(2)20-38-27-15-25(32-29(35)24-10-6-5-7-11-24)12-13-26(27)30(36)33(3)19-28(21)37-4/h8-9,12-16,21-22,24,28H,5-7,10-11,17-20H2,1-4H3,(H,32,35)/t21-,22+,28-/m0/s1	NCAOWLICBBXJJW-TYPXCFOJSA-N		chebi:24995		lincs	LSM-34139;	;formula	C30H42N4O4
chebi:53320				poly(1,3-butadiene) macromolecule		Butadiene oligomer	poly(1,3-butadiene)	(C4H6)n	poly(but-2-ene-1,4-diyl)	1,3-Butadiene, polymers	Poly-1,3-butadiene	1,3-Butadiene, homopolymer	Butadiene polymer	Butadiene homopolymer	Polybutadiene	1,4-Polybutadiene	poly(buta-1,3-diene)				cas	9003-17-2;	;beilstein	10524702;	;formula	(C4H6)n
chebi:16670		chebi:25906	chebi:14753	chebi:7990		peptide		peptidos	(C2H2NOR)nC2H3NOR	Peptide	peptides	Peptid	peptido		chebi:37622		kegg	C00012;	;formula	(C2H2NOR)nC2H3NOR
chebi:39427				perfluorohexane		Perfluorohexane	n-perfluorohexane	InChI=1S/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20	1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane	C6F14	n-tetradecafluorohexane	338.04180	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZJIJAJXFLBMLCK-UHFFFAOYSA-N	Perflexane	tetradecafluorohexane				cas	355-42-0;	;beilstein	1802113;	;gmelin	569173;	;formula	C6F14
chebi:126045				1-[(2R,3S,4R)-2-[(cyclobutylmethylamino)methyl]-4-(hydroxymethyl)-3-phenyl-1-azetidinyl]-2-(3-pyridinyl)ethanone		SGKWCGWZPXXLRV-FUDKSRODSA-N	C23H29N3O2	C1CC(C1)CNC[C@H]2[C@@H]([C@@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4	InChI=1S/C23H29N3O2/c27-16-21-23(19-9-2-1-3-10-19)20(15-25-13-17-6-4-7-17)26(21)22(28)12-18-8-5-11-24-14-18/h1-3,5,8-11,14,17,20-21,23,25,27H,4,6-7,12-13,15-16H2/t20-,21-,23-/m0/s1	379.496				lincs	LSM-37612;	;formula	C23H29N3O2
chebi:190358				azobenzene		DMLAVOWQYNRWNQ-UHFFFAOYSA-N	1,2-Diphenyldiazene	Azofume	Diphenyldiimide	Diphenyldiazene	Azobisbenzene	trans-Azobenzene	Diazobenzene	(E)-1,2-diphenyldiazene	C12H10N2	Azodibenzene	Azobenzide	Azodibenzeneazofume	182.22120	c1ccc(cc1)N=Nc1ccccc1	Benzeneazobenzene	Benzofume	Azobenzol	InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H	diphenyldiazene				cas	103-33-3;	;beilstein	742609;	;gmelin	4376;	;formula	C12H10N2
chebi:17096		chebi:15123	chebi:9289	chebi:26793		strictosidine aglycone		methyl (2R,3R,4S)-3-ethenyl-2-hydroxy-4-{[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl}-3,4-dihydro-2H-pyran-5-carboxylate	InChI=1S/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/t12-,15+,18+,21-/m1/s1	HXLWDALZXJIPSY-LPIRWUFSSA-N	Strictosidine aglycone	368.42634	C21H24N2O4	[H][C@@]1(C[C@]2([H])C(=CO[C@@H](O)[C@]2([H])C=C)C(=O)OC)NCCc2c1[nH]c1ccccc21		chebi:38481		cas	85925-13-9;	;kegg	C03309;	;formula	C21H24N2O4
chebi:130197				N-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		403.516	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C)[C@H](C)CO	InChI=1S/C22H33N3O4/c1-14-11-25(15(2)13-26)21(27)10-17-9-18(23-22(28)16-5-6-16)7-8-19(17)29-20(14)12-24(3)4/h7-9,14-16,20,26H,5-6,10-13H2,1-4H3,(H,23,28)/t14-,15-,20-/m1/s1	C22H33N3O4	DQZQMUYWPNMKBM-STXHMFSFSA-N				lincs	LSM-41746;	;formula	C22H33N3O4
chebi:57747				3-(pyrazol-1-yl)-L-alanine zwitterion		(2S)-2-azaniumyl-3-(1H-pyrazol-1-yl)propanoate	155.15460	PIGOPELHGLPKLL-YFKPBYRVSA-N	(2S)-2-ammonio-3-(1H-pyrazol-1-yl)propanoate	3-(pyrazol-1-yl)-L-alanine	[NH3+][C@@H](Cn1cccn1)C([O-])=O	InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1	C6H9N3O2				formula	C6H9N3O2
chebi:42308				2'-deoxy-5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]uridine		C9H15N3O10P2	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])O[P@](=O)(O[H])N([H])P(=O)(O[H])O[H])n1c([H])c([H])c(=O)n([H])c1=O	2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-DIPHOSPHATE	COFNIXBQVWFHTR-SHYZEUOFSA-N	387.17714	InChI=1S/C9H15N3O10P2/c13-5-3-8(12-2-1-7(14)10-9(12)15)22-6(5)4-21-24(19,20)11-23(16,17)18/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H4,11,16,17,18,19,20)/t5-,6+,8+/m0/s1	2'-deoxy-5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]uridine		chebi:36995		pdbechem	DUN;	;formula	C9H15N3O10P2
chebi:118807				2-(dimethylamino)-N-[(2S,3S,6R)-6-[2-[[(4-fluoroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]acetamide		396.457	CN(C)CC(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CCNC(=O)NC2=CC=C(C=C2)F	C19H29FN4O4	InChI=1S/C19H29FN4O4/c1-24(2)11-18(26)23-16-8-7-15(28-17(16)12-25)9-10-21-19(27)22-14-5-3-13(20)4-6-14/h3-6,15-17,25H,7-12H2,1-2H3,(H,23,26)(H2,21,22,27)/t15-,16+,17-/m1/s1	HVYAXUQBEQKNPC-IXDOHACOSA-N		chebi:22475		lincs	LSM-30256;	;formula	C19H29FN4O4
chebi:27992		chebi:27059	chebi:10713		trans-4-hydroxy-D-proline		131.130	trans-4-hydroxy-D-proline	C5H9NO3	InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m0/s1	PMMYEEVYMWASQN-IUYQGCFVSA-N	trans-4-Hydroxy-D-proline	O[C@@H]1CN[C@H](C1)C(O)=O		chebi:20392		kegg	C03651;	;formula	C5H9NO3
chebi:76227				(R)-ketorolac		InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/t11-/m1/s1	(1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid	255.26860	C15H13NO3	OZWKMVRBQXNZKK-LLVKDONJSA-N	(R)-(+)-ketorolac	OC(=O)[C@@H]1CCn2c1ccc2C(=O)c1ccccc1	(+)-ketorolac		chebi:76223		cas	66635-93-6;	;pdbechem	KTR;	;pmid	10593468	10223774	10027870	9549656	19281996	17456651	23447046;	;formula	C15H13NO3;	;reaxys	6064295
chebi:86344				1-pentadecanoyl-2-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine		PC(15:0/20:4(5Z,8Z,11Z,14Z))	(2R)-2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy}-3-(pentadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(15:0/20:4w6)	ZSWHHKKYMMYPPD-MSZSINMWSA-N	InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,28,30,41H,6-13,15,17-19,22,25-27,29,31-40H2,1-5H3/b16-14-,21-20-,24-23-,30-28-/t41-/m1/s1	Phosphatidylcholine(15:0/20:4n6)	GPCho(15:0/20:4n6)	C43H78NO8P	Phosphatidylcholine(15:0/20:4w6)	PC(15:0/20:4n6)	CCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	1-Pentadecanoyl-2-arachidonoyl-sn-glycero-3-phosphocholine	GPCho(15:0/20:4w6)	768.05510		chebi:57643		hmdb	HMDB07949;	;pmid	25502724;	;formula	C43H78NO8P;	;lipid_maps_instance	LMGP01011424
chebi:30190				alpha-hydroxidooxidoaluminium		diaspore	AlO(OH) (diaspore type)	AlHO2	Diaspore (Al(OH)O)	alpha-AlO(OH)	hydroxidooxidoaluminium (diaspore type)		chebi:30188		cas	14457-84-2;	;gmelin	6007	946542;	;formula	AlHO2
chebi:41934		chebi:41930	chebi:4346		decamethonium		decamethylenebis(trimethylammonium)	MTCUAOILFDZKCO-UHFFFAOYSA-N	Decamethonium	DECAMETHONIUM ION	258.48520	C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C	N,N,N,N',N',N'-hexamethyl-1,10-decanediaminium	InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2	C16H38N2	N,N,N,N',N',N'-hexamethyldecane-1,10-diaminium		chebi:35267		wikipedia	Decamethonium;	;cas	156-74-1;	;lincs	LSM-6606;	;pdbechem	DME;	;hmdb	HMDB15375;	;formula	258.48520	C16H38N2;	;beilstein	1774794;	;drugbank	DB01245;	;pmid	6196640	23398375	7678947;	;kegg	C11733;	;reaxys	1774794
chebi:50774				2-decaprenyl-6-methoxyphenol		805.30742	C57H88O2	COc1cccc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O	InChI=1S/C57H88O2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)43-44-55-41-22-42-56(59-12)57(55)58/h22-23,25,27,29,31,33,35,37,39,41-43,58H,13-21,24,26,28,30,32,34,36,38,40,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+	2-methoxy-6-(all-trans-decaprenyl)phenol	2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-6-methoxyphenol	FYLLWSGFAAQKHU-GBBROCKZSA-N		chebi:35618		beilstein	3028575;	;hmdb	HMDB60250;	;reaxys	3028575;	;formula	C57H88O2
chebi:89031				DG(20:2(11Z,14Z)/16:0/0:0)		DAG(20:2w6/16:0)	Diacylglycerol	Diglyceride	Diacylglycerol(20:2w6/16:0)	DAG(20:2n6/16:0)	Diacylglycerol(20:2/16:0)	1-Eicosadienoyl-2-palmitoyl-sn-glycerol	620.987	DG(20:2w6/16:0)	Diacylglycerol(20:2n6/16:0)	C39H72O5	Diacylglycerol(36:2)	DG(36:2)	ZTPAQAJEGRTJEW-PKQDJGPXSA-N	DAG(20:2/16:0)	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O	DAG(36:2)	(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (11Z,14Z)-icosa-11,14-dienoate	DG(20:2/16:0)	DG(20:2n6/16:0)	InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,37,40H,3-10,12,14-16,19-36H2,1-2H3/b13-11-,18-17-/t37-/m0/s1		chebi:18035		hmdb	HMDB07417;	;pmid	20671299;	;formula	C39H72O5
chebi:58695				D-tagatofuranose 6-phosphate(2-)		C6H11O9P	OCC1(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O	258.11990	6-O-phosphonato-D-tagatofuranose	InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5+,6?/m1/s1	BGWGXPAPYGQALX-OEXCPVAWSA-L	D-tagatofuranose 6-phosphate				beilstein	4909408;	;formula	C6H11O9P
chebi:64647				beta-amyloid polypeptide 42		Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr-Glu-Val-His-His-Gln-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Val-Gly-Ser-Asn-Lys-Gly-Ala-Ile-Ile-Gly-Leu-Met-Val-Gly-Gly-Val-Val-Ile-Ala	4514.03900	beta-amyloid 42	DZHSAHHDTRWUTF-SIQRNXPUSA-N	DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA	InChI=1S/C203H311N55O60S/c1-28-106(20)164(195(310)220-91-149(267)228-130(71-98(4)5)181(296)238-129(66-70-319-27)179(294)251-158(100(8)9)193(308)218-87-146(264)215-88-151(269)250-160(102(12)13)198(313)255-163(105(18)19)199(314)258-165(107(21)29-2)200(315)227-112(26)202(317)318)257-201(316)166(108(22)30-3)256-169(284)109(23)224-147(265)89-216-171(286)122(51-40-42-67-204)233-188(303)139(81-145(208)263)244-192(307)143(94-260)230-150(268)92-219-194(309)159(101(10)11)252-191(306)141(83-157(280)281)245-177(292)127(60-64-153(272)273)232-168(283)111(25)226-180(295)133(73-113-45-34-31-35-46-113)241-184(299)135(75-115-49-38-33-39-50-115)247-196(311)162(104(16)17)254-190(305)131(72-99(6)7)239-173(288)123(52-41-43-68-205)234-175(290)125(58-62-144(207)262)236-185(300)136(77-117-84-211-95-221-117)243-187(302)138(79-119-86-213-97-223-119)248-197(312)161(103(14)15)253-178(293)128(61-65-154(274)275)237-182(297)132(76-116-54-56-120(261)57-55-116)229-148(266)90-217-172(287)142(93-259)249-189(304)140(82-156(278)279)246-186(301)137(78-118-85-212-96-222-118)242-174(289)124(53-44-69-214-203(209)210)235-183(298)134(74-114-47-36-32-37-48-114)240-176(291)126(59-63-152(270)271)231-167(282)110(24)225-170(285)121(206)80-155(276)277/h31-39,45-50,54-57,84-86,95-112,121-143,158-166,259-261H,28-30,40-44,51-53,58-83,87-94,204-206H2,1-27H3,(H2,207,262)(H2,208,263)(H,211,221)(H,212,222)(H,213,223)(H,215,264)(H,216,286)(H,217,287)(H,218,308)(H,219,309)(H,220,310)(H,224,265)(H,225,285)(H,226,295)(H,227,315)(H,228,267)(H,229,266)(H,230,268)(H,231,282)(H,232,283)(H,233,303)(H,234,290)(H,235,298)(H,236,300)(H,237,297)(H,238,296)(H,239,288)(H,240,291)(H,241,299)(H,242,289)(H,243,302)(H,244,307)(H,245,292)(H,246,301)(H,247,311)(H,248,312)(H,249,304)(H,250,269)(H,251,294)(H,252,306)(H,253,293)(H,254,305)(H,255,313)(H,256,284)(H,257,316)(H,258,314)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,317,318)(H4,209,210,214)/t106-,107-,108-,109-,110-,111-,112-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,158-,159-,160-,161-,162-,163-,164-,165-,166-/m0/s1	L-alpha-aspartyl-L-alanyl-L-alpha-glutamyl-L-phenylalanyl-L-arginyl-L-histidyl-L-alpha-aspartyl-L-serylglycyl-L-tyrosyl-L-alpha-glutamyl-L-valyl-L-histidyl-L-histidyl-L-glutaminyl-L-lysyl-L-leucyl-L-valyl-L-phenylalanyl-L-phenylalanyl-L-alanyl-L-alpha-glutamyl-L-alpha-aspartyl-L-valylglycyl-L-seryl-L-asparaginyl-L-lysylglycyl-L-alanyl-L-isoleucyl-L-isoleucylglycyl-L-leucyl-L-methionyl-L-valylglycylglycyl-L-valyl-L-valyl-L-isoleucyl-L-alanine	beta-amyloid protein 42	C203H311N55O60S	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(O)=O		chebi:64645		kegg	C16515;	;formula	C203H311N55O60S
chebi:53763				3-methylthiofentanyl		C21H28N2OS	N-(3-Methyl-1-(2-thienyl)ethyl-4-piperidinyl)-N-phenylpropanamide	3-Methyl-thiofentanyl	N-{3-methyl-1-[2-(2-thienyl)ethyl]piperidin-4-yl}-N-phenylpropanamide	356.52500	SRARDYUHGVMEQI-UHFFFAOYSA-N	InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3	CCC(=O)N(C1CCN(CCc2cccs2)CC1C)c1ccccc1		chebi:29347	chebi:13248		cas	86052-04-2;	;drugbank	DB01439;	;pmid	16621415;	;formula	C21H28N2OS
chebi:91393				N-[[3-fluoro-4-[[2-(1-methyl-4-imidazolyl)-7-thieno[3,2-b]pyridinyl]oxy]anilino]-sulfanylidenemethyl]-2-phenylacetamide		InChI=1S/C26H20FN5O2S2/c1-32-14-20(29-15-32)23-13-19-25(36-23)22(9-10-28-19)34-21-8-7-17(12-18(21)27)30-26(35)31-24(33)11-16-5-3-2-4-6-16/h2-10,12-15H,11H2,1H3,(H2,30,31,33,35)	517.601	CN1C=C(N=C1)C2=CC3=NC=CC(=C3S2)OC4=C(C=C(C=C4)NC(=S)NC(=O)CC5=CC=CC=C5)F	UFICVEHDQUKCEA-UHFFFAOYSA-N	C26H20FN5O2S2				lincs	LSM-1124;	;formula	C26H20FN5O2S2
chebi:35098				sn-caldarchaeo-1-phosphoethanolamine		C88H178NO9P	sn-Caldarchaeo-1-phosphoethanolamine		chebi:37814		kegg	C13896;	;formula	C88H178NO9P
chebi:121737				1-phenyl-6-[(2-pyrimidinylthio)methyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one		HCOSUQTVWYAZBF-UHFFFAOYSA-N	C16H12N6OS	C1=CC=C(C=C1)N2C3=NC(=NC(=O)C3=CN2)CSC4=NC=CC=N4	336.373	InChI=1S/C16H12N6OS/c23-15-12-9-19-22(11-5-2-1-3-6-11)14(12)20-13(21-15)10-24-16-17-7-4-8-18-16/h1-9,19H,10H2				lincs	LSM-33180;	;formula	C16H12N6OS
chebi:132130				hydroxyquinone		hydroxyquinones		chebi:36141		formula	
chebi:81002				Glucosisymbrin		1-Methyl-2-hydroxyetyl glucosinolate	WMJAKSMGNADDKY-QTCACZPWSA-N	InChI=1S/C10H19NO10S2/c1-4(2-12)9(11-21-23(17,18)19)22-10-8(16)7(15)6(14)5(3-13)20-10/h4-8,10,12-16H,2-3H2,1H3,(H,17,18,19)/t4?,5-,6-,7+,8-,10+/m1/s1	C10H19NO10S2	CC(CO)C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O	377.38900		chebi:24279		kegg	C17275;	;formula	C10H19NO10S2
chebi:128226				(6S,7S,8S)-8-(hydroxymethyl)-7-[4-(4-methoxyphenyl)phenyl]-4-(phenylmethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		428.524	XSDFHOHDMKHWQT-SLQPCKNISA-N	InChI=1S/C27H28N2O3/c1-32-23-13-11-21(12-14-23)20-7-9-22(10-8-20)27-24-16-28(15-19-5-3-2-4-6-19)17-26(31)29(24)25(27)18-30/h2-14,24-25,27,30H,15-18H2,1H3/t24-,25-,27+/m1/s1	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)CC5=CC=CC=C5	C27H28N2O3				lincs	LSM-39781;	;formula	C27H28N2O3
chebi:112140				2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	InChI=1S/C23H34F3N3O5/c1-15-11-29(9-8-23(24,25)26)16(2)13-34-19-10-17(27-21(30)14-32-4)6-7-18(19)22(31)28(3)12-20(15)33-5/h6-7,10,15-16,20H,8-9,11-14H2,1-5H3,(H,27,30)/t15-,16-,20+/m1/s1	489.529	C23H34F3N3O5	KMNKNOWYKUKVAH-QINHECLXSA-N		chebi:24995		lincs	LSM-23552;	;formula	C23H34F3N3O5
chebi:92551				2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole		CC1=CC=C(C=C1)C2=CN3C4=C(CCCC4)SC3=N2	IMUKUMUNZJILCG-UHFFFAOYSA-N	InChI=1S/C16H16N2S/c1-11-6-8-12(9-7-11)13-10-18-14-4-2-3-5-15(14)19-16(18)17-13/h6-10H,2-5H2,1H3	C16H16N2S	268.378				lincs	LSM-2688;	;formula	C16H16N2S
chebi:73438				Asp-Phe-Val-Val		CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(O)=O	D-F-V-V	InChI=1S/C23H34N4O7/c1-12(2)18(22(32)27-19(13(3)4)23(33)34)26-21(31)16(10-14-8-6-5-7-9-14)25-20(30)15(24)11-17(28)29/h5-9,12-13,15-16,18-19H,10-11,24H2,1-4H3,(H,25,30)(H,26,31)(H,27,32)(H,28,29)(H,33,34)/t15-,16-,18-,19-/m0/s1	L-alpha-aspartyl-L-phenylalanyl-L-valyl-L-valine	LOEKZJRUVGORIY-CAMMJAKZSA-N	478.53870	DFVV	L-Asp-L-Phe-L-Val-L-Val	C23H34N4O7		chebi:48030		formula	C23H34N4O7
chebi:112762				5-(2,3-dihydroindol-1-ylmethylidene)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione		287.339	LNLLWFFXFPKOOV-UHFFFAOYSA-N	InChI=1S/C14H13N3O2S/c1-16-13(19)10(12(18)15-14(16)20)8-17-7-6-9-4-2-3-5-11(9)17/h2-5,8H,6-7H2,1H3,(H,15,18,20)	CN1C(=O)C(=CN2CCC3=CC=CC=C32)C(=O)NC1=S	C14H13N3O2S				lincs	LSM-24172;	;formula	C14H13N3O2S
chebi:77114				beta-D-Tyvp-(1->3)-beta-D-GalpN6,OMe2		methyl 3,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2-amino-2-deoxy-6-O-methyl-beta-D-galactopyranoside	QFRUZJPIPVRNJR-UKJLMTORSA-N	337.36610	methyl 2-amino-2-deoxy-3-O-(3,6-dideoxy-beta-D-arabino-hexopyranosyl)-6-O-methyl-beta-D-galactopyranoside	C14H27NO8	COC[C@H]1O[C@@H](OC)[C@H](N)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2O)[C@H]1O	beta-D-Tyv-(1->3)-beta-D-GalN6,OMe2	methyl beta-D-tyvelosyl-(1->3)-6-O-methyl-beta-D-galactosaminide	InChI=1S/C14H27NO8/c1-6-7(16)4-8(17)13(21-6)23-12-10(15)14(20-3)22-9(5-19-2)11(12)18/h6-14,16-18H,4-5,15H2,1-3H3/t6-,7+,8+,9-,10-,11+,12-,13+,14-/m1/s1				pmid	24239604;	;formula	C14H27NO8;	;reaxys	24647086
chebi:58158				aminomalonate(1-)		2-azaniumylpropanedioate	JINBYESILADKFW-UHFFFAOYSA-M	azaniumylmalonate	aminomalonate dianion	118.06820	ammoniomalonate	azaniumylpropanedioate	aminomalonate	C3H4NO4	[NH3+]C(C([O-])=O)C([O-])=O	InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)/p-1		chebi:35693	chebi:33558		formula	C3H4NO4
chebi:68880				kaempferol 3-O-[alpha-L-rhamnopyranosyl(1->2)-beta-D-galactopyranosyl]-7-O-alpha-L-rhamnopyranoside		C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)cc3)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranoside	DDELFAUOHDSZJL-KINVIYQBSA-N	InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1	740.65930	C33H40O19		chebi:28034	chebi:27848		reaxys	6995749;	;formula	C33H40O19;	;pmid	22014228
chebi:73292				Ala-Leu-Thr-Pro		L-Ala-L-Leu-L-Thr-L-Pro	FCXAUASCMJOFEY-NDKCEZKHSA-N	L-alanyl-L-leucyl-L-threonyl-L-proline	C18H32N4O6	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(O)=O	ALTP	400.46990	InChI=1S/C18H32N4O6/c1-9(2)8-12(20-15(24)10(3)19)16(25)21-14(11(4)23)17(26)22-7-5-6-13(22)18(27)28/h9-14,23H,5-8,19H2,1-4H3,(H,20,24)(H,21,25)(H,27,28)/t10-,11+,12-,13-,14-/m0/s1		chebi:48030		formula	C18H32N4O6
chebi:97093				2-[(2R,4aS,12aS)-8-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C33H40N6O6	616.709	InChI=1S/C33H40N6O6/c1-20-31(21(2)45-37-20)36-33(42)35-23-9-12-28-26(15-23)32(41)38(3)27-11-10-25(44-29(27)19-43-28)16-30(40)34-24-13-14-39(18-24)17-22-7-5-4-6-8-22/h4-9,12,15,24-25,27,29H,10-11,13-14,16-19H2,1-3H3,(H,34,40)(H2,35,36,42)/t24-,25+,27-,29+/m0/s1	JZQJXXSKGFWMTL-IKQRCTNISA-N	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@@H](O4)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6)N(C3=O)C				lincs	LSM-8472;	;formula	C33H40N6O6
chebi:110002				N-[[(2S,3R)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide		DGDCFHNDGOPSJV-HHJKRLRDSA-N	499.562	InChI=1S/C28H29N5O4/c1-18-15-33(19(2)17-34)28(36)24-11-23(21-8-6-20(12-29)7-9-21)14-31-26(24)37-25(18)16-32(3)27(35)22-5-4-10-30-13-22/h4-11,13-14,18-19,25,34H,15-17H2,1-3H3/t18-,19+,25-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)C4=CN=CC=C4)[C@@H](C)CO	C28H29N5O4				lincs	LSM-21429;	;formula	C28H29N5O4
chebi:92810				3-fluoro-N-(1H-1,2,4-triazol-5-yl)benzamide		C1=CC(=CC(=C1)F)C(=O)NC2=NC=NN2	AQERYHSAKUBTEX-UHFFFAOYSA-N	206.177	C9H7FN4O	InChI=1S/C9H7FN4O/c10-7-3-1-2-6(4-7)8(15)13-9-11-5-12-14-9/h1-5H,(H2,11,12,13,14,15)				lincs	LSM-3022;	;formula	C9H7FN4O
chebi:84358				L-dihydroanticapsin zwitterion		(1R,2S,5R,6S)-dihydroanticapsin zwitterion	YMLXTGCTHGQQKS-TXXZRHAASA-N	(2S)-2-azaniumyl-3-[(1R,2S,5R,6S )-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate	201.21970	C9H15NO4	[NH3+][C@@H](C[C@@H]1CC[C@@H](O)[C@@H]2O[C@H]12)C([O-])=O	InChI=1S/C9H15NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-8,11H,1-3,10H2,(H,12,13)/t4-,5-,6+,7+,8-/m0/s1	L-dihydroanticapsin		chebi:59869		pmid	23317005;	;formula	C9H15NO4;	;metacyc	CPD-17531
chebi:30780		chebi:25118	chebi:14559		maleate(2-)		maleate	(2Z)-but-2-enedioate	114.05628	C4H2O4	male	InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1-	VZCYOOQTPOCHFL-UPHRSURJSA-L	[O-]C(=O)\\C=C/C([O-])=O		chebi:61336	chebi:132951	chebi:36180		beilstein	3588415;	;gmelin	49853;	;formula	C4H2O4;	;reaxys	3588415
chebi:81070				Isobutylshikonin		358.38510	C20H22O6	Isobutyrylshikonin	BVRYLTBIGIAADD-MRXNPFEDSA-N	CC(C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m1/s1		chebi:132157		kegg	C17414;	;formula	C20H22O6
chebi:107139				N-[2-methyl-5-(2-oxazolo[4,5-b]pyridinyl)phenyl]-2-phenoxyacetamide		OIPHUMQDOVXXLI-UHFFFAOYSA-N	InChI=1S/C21H17N3O3/c1-14-9-10-15(21-24-20-18(27-21)8-5-11-22-20)12-17(14)23-19(25)13-26-16-6-3-2-4-7-16/h2-12H,13H2,1H3,(H,23,25)	C21H17N3O3	CC1=C(C=C(C=C1)C2=NC3=C(O2)C=CC=N3)NC(=O)COC4=CC=CC=C4	359.379				lincs	LSM-18493;	;formula	C21H17N3O3
chebi:107977				LSM-19354		C15H17N5O2	YIJNZQVCJNLROF-UHFFFAOYSA-N	InChI=1S/C15H17N5O2/c1-9(2)22-14(21)12-10(3)19-15-17-8-18-20(15)13(12)11-5-4-6-16-7-11/h4-9,12-13H,1-3H3	299.328	CC1=NC2=NC=NN2C(C1C(=O)OC(C)C)C3=CN=CC=C3				lincs	LSM-19354;	;formula	C15H17N5O2
chebi:28534		chebi:18880	chebi:496		1,2-dibromoethane		Ethylene dibromide	PAAZPARNPHGIKF-UHFFFAOYSA-N	ethylene bromide	187.86116	alpha,beta-dibromoethane	1,2-Dibromoethane	EDB	1,2-dibromoethane	BrCCBr	alpha,omega-dibromoethane	C2H4Br2	InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2	sym-Dibromoethane	DBE				pmid	10088182	11312844;	;beilstein	605266;	;kegg	C11088;	;hmdb	HMDB60334;	;wikipedia	1\,2-Dibromoethane;	;formula	C2H4Br2;	;cas	106-93-4;	;gmelin	1913;	;reaxys	605266;	;metacyc	12-DIBROMOETHANE
chebi:109993				N-[[(2R,3S)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO	431.526	C23H33N3O5	InChI=1S/C23H33N3O5/c1-15-11-26(16(2)13-27)23(29)19-9-18(17-7-5-6-8-17)10-24-22(19)31-20(15)12-25(3)21(28)14-30-4/h7,9-10,15-16,20,27H,5-6,8,11-14H2,1-4H3/t15-,16-,20-/m0/s1	AMHLQJBMVIBTQJ-FTRWYGJKSA-N		chebi:35618		lincs	LSM-21420;	;formula	C23H33N3O5
chebi:73777				N-acetyl-D-mannosaminouronic acid		InChI=1S/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/t3-,4+,5-,6-,8?/m0/s1	235.19130	KSOXQRPSZKLEOR-YWVKXGPRSA-N	C8H13NO7	CC(=O)N[C@@H]1C(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	2-acetamido-2-deoxy-D-mannopyranuronic acid		chebi:63436		reaxys	5278108;	;formula	C8H13NO7
chebi:129085				1-[(2S,3S)-2-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-phenylethanone		InChI=1S/C28H30N2O3/c1-33-25-15-9-8-14-23(25)17-30-24(18-31)27(22-12-6-3-7-13-22)28(30)19-29(20-28)26(32)16-21-10-4-2-5-11-21/h2-15,24,27,31H,16-20H2,1H3/t24-,27+/m1/s1	C28H30N2O3	442.550	COC1=CC=CC=C1CN2[C@@H]([C@@H](C23CN(C3)C(=O)CC4=CC=CC=C4)C5=CC=CC=C5)CO	GFMCJIGILYDRQM-SQHAQQRYSA-N				lincs	LSM-40637;	;formula	C28H30N2O3
chebi:106343				LSM-17703		C31H36N4O5	544.643	YCWRHWKUOUGHRQ-RZIGYZOXSA-N	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC)C=CC4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C31H36N4O5/c1-21-18-35(22(2)20-36)30(37)27-15-24(14-13-23-9-6-5-7-10-23)17-32-29(27)40-28(21)19-34(3)31(38)33-25-11-8-12-26(16-25)39-4/h5-17,21-22,28,36H,18-20H2,1-4H3,(H,33,38)/t21-,22+,28-/m1/s1				lincs	LSM-17703;	;formula	C31H36N4O5
chebi:6750				(+)-menthofuran		InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1	YGWKXXYGDYYFJU-SSDOTTSWSA-N	C[C@@H]1CCc2c(C)coc2C1	Menthofuran	(R)-4,5,6,7-tetrahydro-3,6-dimethylbenzofuran	(+)-3,9-epoxy-p-mentha-3,8-diene	(6R)-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran	C10H14O	(R)-menthofuran	(R)-Menthofuran	150.21760		chebi:50542		cas	17957-94-7;	;kegg	C18025;	;formula	C10H14O;	;lipid_maps_instance	LMPR0102090020;	;beilstein	6053324;	;reaxys	6053324
chebi:119019				2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide		SLCLMSLRMDGYCU-GBESFXJTSA-N	C22H31F3N4O4	InChI=1S/C22H31F3N4O4/c23-22(24,25)15-3-5-16(6-4-15)27-21(32)28-18-8-7-17(33-19(18)14-30)13-20(31)26-9-12-29-10-1-2-11-29/h3-6,17-19,30H,1-2,7-14H2,(H,26,31)(H2,27,28,32)/t17-,18-,19+/m0/s1	C1CCN(C1)CCNC(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	472.502				lincs	LSM-30468;	;formula	C22H31F3N4O4
chebi:61171				beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc		2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)]-N-acetyl-beta-D-glucosamine	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->3)]-beta-D-GlcNAc	InChI=1S/C28H48N2O19/c1-7-15(35)19(39)21(41)27(43-7)49-24-20(40)16(36)8(2)44-28(24)48-23-14(30-10(4)34)25(42)45-12(6-32)22(23)47-26-13(29-9(3)33)18(38)17(37)11(5-31)46-26/h7-8,11-28,31-32,35-42H,5-6H2,1-4H3,(H,29,33)(H,30,34)/t7-,8-,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21-,22+,23+,24-,25+,26-,27-,28-/m0/s1	C28H48N2O19	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	716.68270	YRVBJXGKYIQPJT-LUBCOEOPSA-N				pmid	14990315	11254599;	;formula	C28H48N2O19
chebi:111750				4-(dimethylamino)-N-[(2R,3S)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO	557.658	C29H40FN5O5	UQFLYQXQOZGCNB-DYLHXGEVSA-N	InChI=1S/C29H40FN5O5/c1-19-16-35(20(2)18-36)28(38)24-15-23(31-27(37)7-6-14-33(3)4)12-13-25(24)40-26(19)17-34(5)29(39)32-22-10-8-21(30)9-11-22/h8-13,15,19-20,26,36H,6-7,14,16-18H2,1-5H3,(H,31,37)(H,32,39)/t19-,20-,26-/m0/s1				lincs	LSM-23164;	;formula	C29H40FN5O5
chebi:120833				1-[1-oxo-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c][1]benzopyran-7-yl)oxy]ethyl]-4-piperidinecarboxylic acid		GJDXJJJTUCKHMW-UHFFFAOYSA-N	C20H21NO6	371.385	InChI=1S/C20H21NO6/c22-18(21-8-6-12(7-9-21)19(23)24)11-26-13-4-5-15-14-2-1-3-16(14)20(25)27-17(15)10-13/h4-5,10,12H,1-3,6-9,11H2,(H,23,24)	C1CC2=C(C1)C(=O)OC3=C2C=CC(=C3)OCC(=O)N4CCC(CC4)C(=O)O				lincs	LSM-32276;	;formula	C20H21NO6
chebi:83742				2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid		C15H19N3O4	NUPJIGQFXCQJBK-UHFFFAOYSA-N	5-(methoxymethyl)-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid	2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid	InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)	C1(=NC=C(C=C1C(=O)O)COC)C2=NC(C(N2)(C)C(C)C)=O	305.330		chebi:26420	chebi:25698		formula	C15H19N3O4
chebi:38031				carboxyalkanesulfonic acid		carboxyalkanesulfonic acids		chebi:33551	chebi:33576		formula	
chebi:58878				2-oxo-1,2-dihydroquinoline-4-carboxylate		188.15950	InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)/p-1	C10H6NO3	2-oxo-1,2-dihydroquinoline-4-carboxylate	MFSHNFBQNVGXJX-UHFFFAOYSA-M	[O-]C(=O)c1cc(=O)[nH]c2ccccc12		chebi:35757		formula	C10H6NO3
chebi:113233				5-(4-cyclohexylphenyl)-1,2-dihydropyrazol-3-one		242.317	InChI=1S/C15H18N2O/c18-15-10-14(16-17-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-11H,1-5H2,(H2,16,17,18)	C15H18N2O	C1CCC(CC1)C2=CC=C(C=C2)C3=CC(=O)NN3	UPDLUMMMYBRYMJ-UHFFFAOYSA-N				lincs	LSM-24644;	;formula	C15H18N2O
chebi:13172				keto-L-sorbose		(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one	180.15588	C6H12O6	keto-L-sorbose	OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO	InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1	BJHIKXHVCXFQLS-OTWZMJIISA-N		chebi:17266		beilstein	1724554	3588863;	;formula	C6H12O6
chebi:68963				3,4,5-trimethoxyphenyl-1-O-beta-D-apiofuranosyl-(1->6)-O-beta-D-glucopyranoside		C20H30O13	CKGKQISENBKOCA-FHXQZXMCSA-N	COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC	InChI=1S/C20H30O13/c1-27-10-4-9(5-11(28-2)16(10)29-3)32-18-15(24)14(23)13(22)12(33-18)6-30-19-17(25)20(26,7-21)8-31-19/h4-5,12-15,17-19,21-26H,6-8H2,1-3H3/t12-,13-,14+,15-,17+,18-,19-,20-/m1/s1	478.44440				pmid	22032697;	;formula	C20H30O13
chebi:123859				3-cyclohexyl-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	InChI=1S/C25H40N4O6S/c1-17-14-29(18(2)16-30)24(31)13-19-12-21(27-36(4,33)34)10-11-22(19)35-23(17)15-28(3)25(32)26-20-8-6-5-7-9-20/h10-12,17-18,20,23,27,30H,5-9,13-16H2,1-4H3,(H,26,32)/t17-,18-,23+/m0/s1	C25H40N4O6S	524.675	FESXFJPCXHJRKN-IUKKYPGJSA-N		chebi:35358		lincs	LSM-35301;	;formula	C25H40N4O6S
chebi:98037				(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[(3-methoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		C35H36N4O4S	608.752	InChI=1S/C35H36N4O4S/c1-35(2,3)44(42)39-22-28-19-30(34(41)37-21-24-7-5-10-29(17-24)43-4)38-33(32(28)31(39)15-16-40)27-9-6-8-26(18-27)25-13-11-23(20-36)12-14-25/h5-14,17-19,31,40H,15-16,21-22H2,1-4H3,(H,37,41)/t31-,44-/m1/s1	PAVPSZKVOXNNCU-VRESAINUSA-N	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCC5=CC(=CC=C5)OC		chebi:18379		lincs	LSM-9416;	;formula	C35H36N4O4S
chebi:51098				motesanib		N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide	CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc12	C22H23N5O	N-(2,3-dihydro-3,3-dimethyl-1H-indol-6-yl)-2-((4-pyridinylmethyl)amino)-3-pyridinecarboxamide	InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)	RAHBGWKEPAQNFF-UHFFFAOYSA-N	373.45112		chebi:25529		cas	453562-69-1;	;lincs	LSM-1042;	;formula	C22H23N5O
chebi:53571				poly(acrylonitrile) macromolecule		poly(acrylonitrile)	(C3H3N)n	Acrylonitrile polymer	PAN	Acrylonitrile homopolymer	poly(1-cyanoethylene)	polyacrylonitrile				cas	25014-41-9;	;beilstein	8538132	9253972	8389145;	;formula	(C3H3N)n
chebi:62665				SQ 26,992		(2S,3S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-(sulfoamino)butanoic acid	C[C@H](NS(O)(=O)=O)[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\\c1csc(N)n1)C(O)=O	SQ 26992	IBLNMEMSULYOOK-VEHQQRBSSA-N	InChI=1S/C13H19N5O9S2/c1-5(18-29(24,25)26)7(10(20)21)16-9(19)8(6-4-28-12(14)15-6)17-27-13(2,3)11(22)23/h4-5,7,18H,1-3H3,(H2,14,15)(H,16,19)(H,20,21)(H,22,23)(H,24,25,26)/b17-8-/t5-,7-/m0/s1	453.44800	C13H19N5O9S2		chebi:35692	chebi:35719		cas	87500-74-1;	;pmid	1991925;	;formula	C13H19N5O9S2;	;reaxys	6165935
chebi:132306				(1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid		C13H12N2O2	WGOVWFNMPRCMBJ-MRVPVSSYSA-N	(1R)-1,4,5,10-tetrahydrophenazine-1-carboxylic acid	228.247	C1=CC=CC2=C1NC=3[C@@H](C=CCC3N2)C(=O)O	InChI=1S/C13H12N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-6,8,14-15H,7H2,(H,16,17)/t8-/m1/s1		chebi:33856		metacyc	CPD-19108;	;formula	C13H12N2O2
chebi:62751				(-)-alpha-longipinene		[H][C@]12CC=C(C)[C@]3([H])[C@@]1([H])C(C)(C)CCC[C@]23C	204.35110	alpha-longipinene	HICYDYJTCDBHMZ-SFDCQRBFSA-N	(-)-alpha-longipinene	(1S,2R,7S,8S)-2,6,6,9-tetramethyltricyclo[5.4.0.0(2,8)]undec-9-ene	C15H24	InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13-,15+/m0/s1		chebi:62753		reaxys	7005000;	;formula	C15H24;	;pmid	18493792	15310829
chebi:32856				D-valinium		InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/t4-/m1/s1	C5H12NO2	D-valinium	(1R)-1-carboxy-2-methylpropan-1-aminium	118.15432	CC(C)[C@@H]([NH3+])C(O)=O	KZSNJWFQEVHDMF-SCSAIBSYSA-O	D-valine cation		chebi:32860		formula	C5H12NO2
chebi:63507				oleandrigenin monodigitoxoside		Oleandrigenin 3-monodigitoxoside	O-Acetylgitoroside	(3beta,5beta,16beta)-16-acetoxy-3-[(2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide	16-acetyl-3beta-digitoxosylgitoxigenin	InChI=1S/C31H46O9/c1-16-28(35)23(33)13-26(38-16)40-20-7-9-29(3)19(12-20)5-6-22-21(29)8-10-30(4)27(18-11-25(34)37-15-18)24(39-17(2)32)14-31(22,30)36/h11,16,19-24,26-28,33,35-36H,5-10,12-15H2,1-4H3/t16-,19-,20+,21+,22-,23+,24+,26+,27+,28-,29+,30-,31+/m1/s1	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1	C31H46O9	(3beta,5beta,16beta)-3-((2,6-Dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14,16-dihydroxycard-20(22)-enolide 16-acetate	QWTDCDSWAVIWER-DVZRJHCKSA-N	562.69150		chebi:38092		cas	53735-71-0;	;reaxys	6029010;	;formula	C31H46O9;	;pmid	7739045
chebi:30802				isophthalic acid		166.13084	C8H6O4	meta-benzenedicarboxylic acid	OC(=O)c1cccc(c1)C(O)=O	QQVIHTHCMHWDBS-UHFFFAOYSA-N	InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)	IPA	benzene-1,3-dicarboxylic acid	m-benzenedicarboxylic acid		chebi:26094		wikipedia	Isophthalic_acid;	;beilstein	1909332;	;formula	C8H6O4;	;gmelin	27618;	;cas	121-91-5;	;metacyc	CPD0-1267;	;pmid	24101250;	;reaxys	1909332
chebi:124710				N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-1-methyl-4-imidazolesulfonamide		505.632	KTPUHGRRTQXBGV-JKSBSHDWSA-N	C24H35N5O5S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	InChI=1S/C24H35N5O5S/c1-16-10-29(17(2)14-30)24(31)20-9-19(26-35(32,33)23-13-28(4)15-25-23)7-8-21(20)34-22(16)12-27(3)11-18-5-6-18/h7-9,13,15-18,22,26,30H,5-6,10-12,14H2,1-4H3/t16-,17+,22-/m0/s1		chebi:35358		lincs	LSM-36152;	;formula	C24H35N5O5S
chebi:105784				5-oxo-1-(2-phenylethyl)-3-pyrrolidinecarboxylic acid		WXPXDXDHJYRETJ-UHFFFAOYSA-N	InChI=1S/C13H15NO3/c15-12-8-11(13(16)17)9-14(12)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,17)	233.264	C1C(CN(C1=O)CCC2=CC=CC=C2)C(=O)O	C13H15NO3		chebi:33575		lincs	LSM-17146;	;formula	C13H15NO3
chebi:89040				DG(20:2(11Z,14Z)/18:4(6Z,9Z,12Z,15Z)/0:0)		Diacylglycerol	Diacylglycerol(20:2n6/18:4n3)	Diglyceride	DG(38:6)	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	Diacylglycerol(20:2/18:4)	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,26,28,39,42H,3-5,7,9-10,15-16,20,22-25,27,29-38H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,21-18-,28-26-/t39-/m0/s1	Diacylglycerol(20:2w6/18:4w3)	DAG(20:2n6/18:4n3)	Diacylglycerol(38:6)	DG(20:2n6/18:4n3)	DG(20:2w6/18:4w3)	DAG(20:2/18:4)	DAG(20:2w6/18:4w3)	1-Eicosadienoyl-2-stearidonoyl-sn-glycerol	640.977	C41H68O5	DAG(38:6)	(2S)-3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate	DG(20:2/18:4)	RQXNAJITDPUZBL-ROQBABNZSA-N		chebi:18035		hmdb	HMDB07425;	;pmid	20671299;	;formula	C41H68O5
chebi:1451				3-Amino-3-(5-chloro-3,4-dihydroxyphenyl)propanoyl-[pcp]		N[C@@H](CC(=O)S[*])c1cc(O)c(O)c(Cl)c1	3-Amino-3-(5-chloro-3,4-dihydroxyphenyl)propanoyl-[pcp]	C9H9ClNO3SR				kegg	C11449;	;formula	C9H9ClNO3SR
chebi:79709				9beta,11beta-Epoxy-17beta-hydroxy-17-methylandrost-4-en-3-one		C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]33O[C@H]3C[C@]12C	BJYNFFFDYZKDTE-NPBKEMFKSA-N	C20H28O3	316.43450	InChI=1S/C20H28O3/c1-17-8-6-13(21)10-12(17)4-5-15-14-7-9-19(3,22)18(14,2)11-16-20(15,17)23-16/h10,14-16,22H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20+/m0/s1				kegg	C15192;	;formula	C20H28O3
chebi:58930				16-methoxytabersoninium(1+)		C22H27N2O3	methyl 16-methoxy-2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidin-9-ium-3-carboxylate	AEXBRBWRPNGGEZ-FKBYEOEOSA-O	367.46140	InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/p+1/t20-,21-,22-/m0/s1	16-methoxytabersonine	[H][C@@]12[NH+]3CC[C@]11C(Nc4cc(OC)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC	16-methoxytabersoninium cation				formula	C22H27N2O3
chebi:113458				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester		C21H37N5O5	InChI=1S/C21H37N5O5/c1-15(2)13-31-21(29)24(5)11-19-16(3)9-26(17(4)12-27)20(28)7-6-8-25-10-18(14-30-19)22-23-25/h10,15-17,19,27H,6-9,11-14H2,1-5H3/t16-,17-,19-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OCC(C)C)N=N2)[C@@H](C)CO	439.550	UOJDQXZVAPFQKD-LNLFQRSKSA-N		chebi:24995		lincs	LSM-24865;	;formula	C21H37N5O5
chebi:120717				2-chloro-1-[2,5-dimethyl-1-(5-methyl-3-isoxazolyl)-3-pyrrolyl]ethanone		C12H13ClN2O2	AQWWIOJBPOBUDQ-UHFFFAOYSA-N	252.697	CC1=CC(=C(N1C2=NOC(=C2)C)C)C(=O)CCl	InChI=1S/C12H13ClN2O2/c1-7-4-10(11(16)6-13)9(3)15(7)12-5-8(2)17-14-12/h4-5H,6H2,1-3H3		chebi:76224		lincs	LSM-32159;	;formula	C12H13ClN2O2
chebi:115056				N-(2-methoxy-3-dibenzofuranyl)-2-(4-methoxyphenoxy)acetamide		COC1=CC=C(C=C1)OCC(=O)NC2=C(C=C3C4=CC=CC=C4OC3=C2)OC	GGJTWUAZBRROEN-UHFFFAOYSA-N	377.391	InChI=1S/C22H19NO5/c1-25-14-7-9-15(10-8-14)27-13-22(24)23-18-12-20-17(11-21(18)26-2)16-5-3-4-6-19(16)28-20/h3-12H,13H2,1-2H3,(H,23,24)	C22H19NO5				lincs	LSM-26518;	;formula	C22H19NO5
chebi:59125				fosinopril(1-)		(4S)-4-cyclohexyl-1-({[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)-L-prolinate	BIDNLKIUORFRQP-FKDWWROVSA-M	(2S,4S)-4-cyclohexyl-1-({[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)pyrrolidine-2-carboxylate	562.65460	InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/p-1/t25-,26+,30?,39?/m1/s1	[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C([O-])=O)C1CCCCC1	C30H45NO7P		chebi:35757		beilstein	6835932;	;formula	C30H45NO7P
chebi:113861				N-[(2S,3S)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		PUSPJJJYURZHGK-YYULODDRSA-N	608.607	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO	C29H35F3N4O7	InChI=1S/C29H35F3N4O7/c1-17-13-36(18(2)15-37)27(39)11-19-10-20(33-26(38)8-9-29(30,31)32)4-6-22(19)43-25(17)14-35(3)28(40)34-21-5-7-23-24(12-21)42-16-41-23/h4-7,10,12,17-18,25,37H,8-9,11,13-16H2,1-3H3,(H,33,38)(H,34,40)/t17-,18+,25+/m0/s1				lincs	LSM-25293;	;formula	C29H35F3N4O7
chebi:17721		chebi:14644	chebi:7555		(S,S,S)-nicotianamine		N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O	C12H21N3O6	Nicotianamine	(2S)-1-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid	303.31160	InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1	KRGPXXHMOXVMMM-CIUDSAMLSA-N		chebi:25520		wikipedia	Nicotianamine;	;cas	34441-14-0;	;kegg	C05324;	;formula	C12H21N3O6;	;beilstein	8163098;	;reaxys	8163098;	;metacyc	CPD-463;	;knapsack	C00016287;	;pmid	18823453	16245165
chebi:127506				1-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		InChI=1S/C35H46N4O4/c1-24-20-39(25(2)23-40)34(41)19-28-18-29(36-35(42)37-31-15-9-13-27-12-7-8-14-30(27)31)16-17-32(28)43-33(24)22-38(3)21-26-10-5-4-6-11-26/h7-9,12-18,24-26,33,40H,4-6,10-11,19-23H2,1-3H3,(H2,36,37,42)/t24-,25+,33+/m1/s1	C35H46N4O4	586.765	GFVUFKNBVACWEX-SQJKUQPUSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)CC5CCCCC5)[C@@H](C)CO				lincs	LSM-39064;	;formula	C35H46N4O4
chebi:120588				3-(1-benzotriazolylmethyl)-6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole		C1=CC=C(C=C1)CCC2=NN3C(=NN=C3S2)CN4C5=CC=CC=C5N=N4	361.425	C18H15N7S	CRNJMJIRRMJGNJ-UHFFFAOYSA-N	InChI=1S/C18H15N7S/c1-2-6-13(7-3-1)10-11-17-22-25-16(20-21-18(25)26-17)12-24-15-9-5-4-8-14(15)19-23-24/h1-9H,10-12H2				lincs	LSM-32031;	;formula	C18H15N7S
chebi:39640				3-\{(3E)-4-hydroxy-6-oxo-3-[(2-phenylethyl)imino]cyclohexa-1,4-dien-1-yl\}-L-alanine		JCOGSGITPATJKQ-AZDDOORDSA-N	C17H18N2O4	314.33580	InChI=1S/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,13,21H,6-8,18H2,(H,22,23)/b19-14+/t13-/m0/s1	N[C@@H](CC1=C\\C(\\C(O)=CC1=O)=N/CCc1ccccc1)C(O)=O	3-{(3E)-4-hydroxy-6-oxo-3-[(2-phenylethyl)imino]cyclohexa-1,4-dien-1-yl}-L-alanine		chebi:83822		pdbechem	1TY;	;pmid	22882828;	;formula	C17H18N2O4
chebi:121265				2-[(4-oxo-2-pyrido[1,2-a]pyrimidinyl)methylthio]-3-pyridinecarboxylic acid propan-2-yl ester		CC(C)OC(=O)C1=C(N=CC=C1)SCC2=CC(=O)N3C=CC=CC3=N2	InChI=1S/C18H17N3O3S/c1-12(2)24-18(23)14-6-5-8-19-17(14)25-11-13-10-16(22)21-9-4-3-7-15(21)20-13/h3-10,12H,11H2,1-2H3	355.413	C18H17N3O3S	UOTNPZBZBVJXSL-UHFFFAOYSA-N				lincs	LSM-32708;	;formula	C18H17N3O3S
chebi:84564				trisodium 4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate		trisodium 4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosylphospho)-2-acetamido-2-deoxy-alpha-D-glucopyranosylphospho]-2-acetamido-2-deoxy-alpha-D-glucopyranosyl 3-aminopropyl phosphate	990.57240	CQJDOGABBLWOSH-NBBXRHNTSA-K	trisodium 4-O-[4-O-(N-acetyl-alpha-D-glucosaminylphospho)-N-acetyl-alpha-D-glucosaminylphospho]-N-acetyl-alpha-D-glucosaminyl 3-aminopropyl phosphate	trisodium 3-aminopropyl 4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl phosphate	tris-sodium 3-aminopropyl 1-O-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl phosphate 4-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl phosphate 4-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl phosphate)]]	[Na+].[Na+].[Na+].CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OCCCN)O[C@@H]2CO)O[C@@H]1CO	InChI=1S/C27H51N4O25P3.3Na/c1-10(35)29-16-20(39)19(38)13(7-32)49-25(16)55-58(44,45)52-24-15(9-34)51-27(18(22(24)41)31-12(3)37)56-59(46,47)53-23-14(8-33)50-26(17(21(23)40)30-11(2)36)54-57(42,43)48-6-4-5-28;;;/h13-27,32-34,38-41H,4-9,28H2,1-3H3,(H,29,35)(H,30,36)(H,31,37)(H,42,43)(H,44,45)(H,46,47);;;/q;3*+1/p-3/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-;;;/m1.../s1	C27H48N4Na3O25P3				pmid	25383107;	;formula	C27H48N4Na3O25P3;	;reaxys	27630857
chebi:108656				4-(dimethylamino)-N-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		QROKXOKLOVAMIJ-FYQCMVGJSA-N	InChI=1S/C29H41FN4O6S/c1-20-17-34(21(2)19-35)29(37)16-22-15-24(31-28(36)7-6-14-32(3)4)10-13-26(22)40-27(20)18-33(5)41(38,39)25-11-8-23(30)9-12-25/h8-13,15,20-21,27,35H,6-7,14,16-19H2,1-5H3,(H,31,36)/t20-,21+,27+/m0/s1	592.725	C29H41FN4O6S	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO		chebi:35358		lincs	LSM-20055;	;formula	C29H41FN4O6S
chebi:94775				2-hydroxy-2,2-diphenylacetic acid 2-(diethylamino)ethyl ester		InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3	C20H25NO3	CCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O	327.418	IVQOFBKHQCTVQV-UHFFFAOYSA-N				lincs	LSM-5908;	;formula	C20H25NO3
chebi:104153				2-amino-6,7-dimethyl-5-[(1-octyl-3-pyridin-1-iumyl)-oxomethyl]-1,6,7,8-tetrahydropteridin-4-one		INZXOUIJUWOAQI-UHFFFAOYSA-O	CCCCCCCC[N+]1=CC=CC(=C1)C(=O)N2C(C(NC3=C2C(=O)N=C(N3)N)C)C	InChI=1S/C22H32N6O2/c1-4-5-6-7-8-9-12-27-13-10-11-17(14-27)21(30)28-16(3)15(2)24-19-18(28)20(29)26-22(23)25-19/h10-11,13-16H,4-9,12H2,1-3H3,(H3-,23,24,25,26,29)/p+1	413.537	C22H33N6O2				lincs	LSM-15512;	;formula	C22H33N6O2
chebi:50131				5-aza-2'-deoxycytidine		228.20544	5-azadeoxycytidine	4-amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-s-triazin-2(1H)-one	C8H12N4O4	InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1	decitabine	XAUDJQYHKZQPEU-KVQBGUIXSA-N	4-amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one	Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1		chebi:18274		wikipedia	Decitabine;	;cas	2353-33-5;	;lincs	LSM-5855;	;formula	C8H12N4O4;	;beilstein	617982;	;drugbank	DB01262
chebi:104722				1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	582.775	SIHQACFNVCTPOW-VIYORZMQSA-N	InChI=1S/C33H50N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h7-9,13-16,18,23-26,31,38H,10-12,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25-,26-,31-/m0/s1	C33H50N4O5		chebi:24995		lincs	LSM-16085;	;formula	C33H50N4O5
chebi:92260				3,4-dihydro-1H-isoquinolin-2-yl-[4-[hydroxy(diphenyl)methyl]-1-triazolyl]methanone		410.469	C25H22N4O2	C1CN(CC2=CC=CC=C21)C(=O)N3C=C(N=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)O	InChI=1S/C25H22N4O2/c30-24(28-16-15-19-9-7-8-10-20(19)17-28)29-18-23(26-27-29)25(31,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-14,18,31H,15-17H2	OICNTSUOBOHUPB-UHFFFAOYSA-N				lincs	LSM-2312;	;formula	C25H22N4O2
chebi:23869				dodecenoyl-CoA		dodecenoyl-CoAs		chebi:61907	chebi:51006		
chebi:75836		chebi:31609		iron(2+) sulfate heptahydrate		SURQXAFEQWPFPV-UHFFFAOYSA-L	copperas	Fero-Gradumet	melanterite	green vitriol	melanterite mineral	Tetucur-S	FeH14O11S	InChI=1S/Fe.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2	iron(II) sulfate.7H2O	O.O.O.O.O.O.O.[Fe++].[O-]S([O-])(=O)=O	iron(2+) sulfate--water (1/7)	278.01500	iron vitriol	iron(2+) sulfate.7H2O	ferrous sulfate.7H2O	ferrous sulfate heptahydrate	FeSO4.7H2O				pmid	3729890;	;kegg	D01725;	;formula	FeH14O11S;	;cas	7782-63-0;	;reaxys	11322534;	;metacyc	CPD0-2418
chebi:124447				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		InChI=1S/C32H38N4O5/c1-20-17-36(21(2)19-37)30(38)16-24-15-25(33-31(39)23-11-12-23)13-14-28(24)41-29(20)18-35(3)32(40)34-27-10-6-8-22-7-4-5-9-26(22)27/h4-10,13-15,20-21,23,29,37H,11-12,16-19H2,1-3H3,(H,33,39)(H,34,40)/t20-,21-,29-/m0/s1	C32H38N4O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO	558.669	QFAURTMSBNHGLH-WURXVLGASA-N				lincs	LSM-35889;	;formula	C32H38N4O5
chebi:113732				N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclohexanecarboxamide		ODSKXFDDLKDNDM-GOHWNWGWSA-N	InChI=1S/C29H38ClN3O6S/c1-19-16-33(20(2)18-34)29(36)24-10-7-11-25(31-28(35)21-8-5-4-6-9-21)27(24)39-26(19)17-32(3)40(37,38)23-14-12-22(30)13-15-23/h7,10-15,19-21,26,34H,4-6,8-9,16-18H2,1-3H3,(H,31,35)/t19-,20+,26+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO	C29H38ClN3O6S	592.149		chebi:35358		lincs	LSM-25164;	;formula	C29H38ClN3O6S
chebi:519567				2'-O-methylisoliquiritigenin		4,4'-dihydroxy-2'-methoxychalcone	PACBGANPVNHGNP-RUDMXATFSA-N	C16H14O4	2'-O-methylisoliquiritigenin	(2E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one	COc1cc(O)ccc1C(=O)\\C=C\\c1ccc(O)cc1	270.28000	InChI=1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+		chebi:23086	chebi:25235		kegg	C15531;	;formula	C16H14O4;	;lipid_maps_instance	LMPK12120098;	;beilstein	3060129;	;reaxys	3060129;	;knapsack	C00006927
chebi:133617				1-pentadecanoyl-2-linoleoyl-sn-glycero-3-phosphocholine		PC(15:0/18:2w6)	Phosphatidylcholine(15:0/18:2w6)	744.035	O([C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\\C/C=C\\CCCCC	DGBYUHHIADYUMU-UESLNCBNSA-N	PC(15:0/18:2(9Z,12Z))	C41H78NO8P	PC(33:2)	InChI=1S/C41H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h14,16,20-21,39H,6-13,15,17-19,22-38H2,1-5H3/b16-14-,21-20-/t39-/m1/s1	Phosphatidylcholine(15:0/18:2)	1-pentadecanoyl-2-linoleoyl-GPC	Phosphatidylcholine(33:2)	GPC(15:0/18:2)	1-pentadecanoyl-2-linoleoyl-GPC (15:0/18:2)	(2R)-2-{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}-3-(pentadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	1-pentadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine	Phosphatidylcholine(15:0/18:2n6)	PC(15:0/18:2)	PC(15:0/18:2n6)		chebi:85853		hmdb	HMDB07940;	;formula	C41H78NO8P;	;lipid_maps_instance	LMGP01010543
chebi:124309				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO	WTDFUXHNPPZUHK-IKBQMQIHSA-N	C34H42N4O5	InChI=1S/C34H42N4O5/c1-22-19-38(23(2)21-39)33(41)28-18-26(35-32(40)25-11-5-4-6-12-25)16-17-30(28)43-31(22)20-37(3)34(42)36-29-15-9-13-24-10-7-8-14-27(24)29/h7-10,13-18,22-23,25,31,39H,4-6,11-12,19-21H2,1-3H3,(H,35,40)(H,36,42)/t22-,23+,31-/m1/s1	586.722				lincs	LSM-35751;	;formula	C34H42N4O5
chebi:80767				Cinchonidinone		292.37490	C=C[C@H]1CN2CCC1C[C@H]2C(=O)c1ccnc2ccccc12	C19H20N2O	(8alpha)-Cinchonan-9-one	AEFOLTVWSRMXMW-LWINWCPBSA-N	InChI=1S/C19H20N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18H,1,8,10-12H2/t13-,14?,18-/m0/s1				kegg	C16846;	;formula	C19H20N2O
chebi:114546				2-[[(2-methoxy-4-nitroanilino)-sulfanylidenemethyl]amino]benzene-1,4-dicarboxylic acid diethyl ester		447.464	CCOC(=O)C1=CC(=C(C=C1)C(=O)OCC)NC(=S)NC2=C(C=C(C=C2)[N+](=O)[O-])OC	BHYAPMHXMSCJNS-UHFFFAOYSA-N	C20H21N3O7S	InChI=1S/C20H21N3O7S/c1-4-29-18(24)12-6-8-14(19(25)30-5-2)16(10-12)22-20(31)21-15-9-7-13(23(26)27)11-17(15)28-3/h6-11H,4-5H2,1-3H3,(H2,21,22,31)		chebi:35484		lincs	LSM-26007;	;formula	C20H21N3O7S
chebi:114860				1-(3-fluorophenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid diethyl ester		CCOC(=O)C1=CN(C=C(C1C2=CC(=C(C(=C2)OC)O)[N+](=O)[O-])C(=O)OCC)C3=CC(=CC=C3)F	LDGNVSYTILRGDO-UHFFFAOYSA-N	C24H23FN2O8	486.447	InChI=1S/C24H23FN2O8/c1-4-34-23(29)17-12-26(16-8-6-7-15(25)11-16)13-18(24(30)35-5-2)21(17)14-9-19(27(31)32)22(28)20(10-14)33-3/h6-13,21,28H,4-5H2,1-3H3		chebi:35618		lincs	LSM-26322;	;formula	C24H23FN2O8
chebi:2431				acremoauxin A		323.34100	InChI=1S/C16H21NO6/c1-9(11-6-17-12-5-3-2-4-10(11)12)16(22)23-8-14(20)15(21)13(19)7-18/h2-6,9,13-15,17-21H,7-8H2,1H3/t9-,13-,14-,15-/m1/s1	2-(3-Indolyl)propanoylmannitol	C[C@@H](C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO)c1c[nH]c2ccccc12	Acremoauxin A	(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl (2R)-2-(1H-indol-3-yl)propanoate	C16H21NO6	YBXVDDODTFXOHM-SEWBAHNZSA-N		chebi:46939		kegg	C08468;	;formula	C16H21NO6;	;cas	125537-93-1;	;pmid	17900115	22692953;	;knapsack	C00001524;	;reaxys	22790054
chebi:89310				13,14-Dihydro PGE1		InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h15-17,19,21,23H,2-14H2,1H3,(H,24,25)/t15-,16+,17+,19+/m0/s1	3-Hydroxy-2-(3-hydroxyoctyl)-5-oxo-Cyclopentaneheptanoic acid	Dihydroprostaglandin E1	(15S)-Dihydroprostaglandin E1	356.498	Prostaglandin E0	C20H36O5	PGE0	11,15-Dihydroxy-9-ketoprostanoate	13,14-Dihydro-PGE1	DPOINJQWXDTOSF-DODZYUBVSA-N	11,15-Dihydroxy-9-ketoprostanoic acid	13,14-Dihydroprostaglandin E1	11a,15-Dihydroxy-9-oxoprostanoate	O[C@H]1[C@@H]([C@@H](CCCCCCC(O)=O)C(=O)C1)CC[C@@H](O)CCCCC	11a,15-Dihydroxy-9-oxoprostanoic acid	7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid	3-Hydroxy-2-(3-hydroxyoctyl)-5-oxo-Cyclopentaneheptanoate	Dihydro-PGE1		chebi:26347		cas	19313-28-1;	;hmdb	HMDB02689;	;pmid	8070511	16986207;	;formula	C20H36O5
chebi:128965				[(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(2-pyridinyl)methanone		COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)N[C@@H]([C@H]4[C@@H]3N(CC4)C(=O)C5=CC=CC=N5)CO	ITXAMLPOSGDLKI-BYXVTNLJSA-N	439.507	C27H25N3O3	InChI=1S/C27H25N3O3/c1-33-20-10-7-18(8-11-20)5-6-19-9-12-23-22(16-19)26-21(25(17-31)29-23)13-15-30(26)27(32)24-4-2-3-14-28-24/h2-4,7-12,14,16,21,25-26,29,31H,13,15,17H2,1H3/t21-,25+,26-/m0/s1				lincs	LSM-40517;	;formula	C27H25N3O3
chebi:112487				3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		NYFKVVDOCVTYTM-STSQHVNTSA-N	C25H36N6O6	InChI=1S/C25H36N6O6/c1-17-13-30(18(2)15-32)24(33)5-4-8-31-20(12-26-28-31)16-37-23(17)14-29(3)25(34)27-19-6-7-21-22(11-19)36-10-9-35-21/h6-7,11-12,17-18,23,32H,4-5,8-10,13-16H2,1-3H3,(H,27,34)/t17-,18+,23+/m1/s1	516.591	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@@H](C)CO		chebi:24995		lincs	LSM-23899;	;formula	C25H36N6O6
chebi:40265				1,2-di-O-palmitoyl-sn-glycero-3-phosphocholine		1,2-di-O-hexadecanoyl-sn-glycero-3-phosphocholine	PC(16:0/16:0)	(7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-(hexadecanoyloxy)-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide	735.04680	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	C40H81NO8P	1,2-Dipalmitoyl-3-sn-phosphatidylcholine	Dipalmitoyl phosphatidylcholine	1,2-Dipalmitoyl-L-lecithin	KILNVBDSWZSGLL-KXQOOQHDSA-O	InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/p+1/t38-/m1/s1	DPPC	1,2-dipalmitoyl-sn-glycero-3-phosphocholine		chebi:16110		beilstein	4171099;	;pdb	2H26;	;pmid	16874306;	;formula	C40H81NO8P;	;lipid_maps_instance	LMGP01010564
chebi:99117				1-[(4R,7R,8R)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C26H40N4O5/c1-16(2)27-26(33)28-20-10-11-22-21(12-20)25(32)29(5)14-23(34-6)17(3)13-30(18(4)15-35-22)24(31)19-8-7-9-19/h10-12,16-19,23H,7-9,13-15H2,1-6H3,(H2,27,28,33)/t17-,18-,23+/m1/s1	C26H40N4O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCC3	FNBLPFIHIJQMKK-PNCHPQGNSA-N	488.621		chebi:24995		lincs	LSM-10496;	;formula	C26H40N4O5
chebi:127920				1-[(2R,3R)-1-[cyclopropyl(oxo)methyl]-2-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		InChI=1S/C25H28N2O4/c1-16(29)26-14-25(15-26)23(22(13-28)27(25)24(30)19-10-11-19)18-8-6-17(7-9-18)20-4-3-5-21(12-20)31-2/h3-9,12,19,22-23,28H,10-11,13-15H2,1-2H3/t22-,23+/m0/s1	420.502	CC(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C3CC3)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)OC	HQHSKBWLUMIXTE-XZOQPEGZSA-N	C25H28N2O4				lincs	LSM-39476;	;formula	C25H28N2O4
chebi:67931				petiolaroside		OTUCXMIQUNROBJ-JFNZIVIESA-N	C27H30O16	quercetin-3-O-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside	InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1	C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O	vincetoxicoside A	7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside	7-((6-deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one	610.51750		chebi:22798		cas	18016-58-5;	;pmid	21466157;	;formula	C27H30O16;	;reaxys	1339876
chebi:65032				dihydrochanoclavine-I aldehyde(1+)		dihydrochanoclavine-I aldehyde	C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1CC(C)C=O)c23	257.35070	FZMIVISXXWRICN-SKNXHYNKSA-O	(6R,7R)-N-methyl-7-(2-methyl-3-oxopropyl)-2-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-aminium	C16H21N2O	dihydrochanoclavine-I aldehyde cation	(4R,5R)-N-methyl-5-(2-methyl-3-oxopropyl)-1,3,4,5-tetrahydrobenzo[cd]indol-4-aminium	InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-5,8-10,13,15,17-18H,6-7H2,1-2H3/p+1/t10?,13-,15-/m1/s1				formula	C16H21N2O
chebi:101385				2-[(2R,4aS,12aR)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide		389.446	WVVDCAKHEAPTNY-HFTRVMKXSA-N	InChI=1S/C20H27N3O5/c1-4-21-19(25)10-14-6-7-16-18(28-14)11-27-17-8-5-13(22-12(2)24)9-15(17)20(26)23(16)3/h5,8-9,14,16,18H,4,6-7,10-11H2,1-3H3,(H,21,25)(H,22,24)/t14-,16+,18+/m1/s1	C20H27N3O5	CCNC(=O)C[C@H]1CC[C@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)C)C(=O)N2C		chebi:22160		lincs	LSM-12748;	;formula	C20H27N3O5
chebi:70051				Landomycin R		NIYADHCAUUYEPB-YWQDWRTKSA-N	InChI=1S/C31H32O11/c1-12-8-15-4-5-16-25(24(15)18(33)9-12)30(38)26-17(32)6-7-21(27(26)29(16)37)41-22-11-20(35)31(14(3)40-22)42-23-10-19(34)28(36)13(2)39-23/h4-9,13-14,19-20,22-23,28,31-36H,10-11H2,1-3H3/t13-,14-,19-,20-,22+,23+,28-,31-/m1/s1	[H][C@@]1(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O[C@H](C[C@H]1O)Oc1ccc(O)c2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12	580.57920	8-(beta-D-olivosyl-1,4-beta-D-olivosyl)-5,6-anhydrolandomycinone	C31H32O11				pmid	21188999;	;formula	C31H32O11
chebi:67473				lamesticumin A		WWMHSLBXALTJEY-YTASFOGUSA-N	502.72570	InChI=1S/C31H50O5/c1-20(2)23-12-10-21(3)24(30(23,7)18-16-27(32)33)13-14-25-22(4)11-15-26(29(5,6)35)31(25,8)19-17-28(34)36-9/h10,23-26,35H,1,4,11-19H2,2-3,5-9H3,(H,32,33)/t23-,24-,25-,26-,30-,31+/m0/s1	C31H50O5	COC(=O)CC[C@]1(C)[C@@H](CC[C@H]2C(C)=CC[C@@H](C(C)=C)[C@]2(C)CCC(O)=O)C(=C)CC[C@H]1C(C)(C)O	rel-3-[(1S,2S,6S)-2-{2-[(1S,2R,3R)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid		chebi:35868	chebi:25248	chebi:36244	chebi:26878		reaxys	21534282;	;formula	C31H50O5;	;pmid	21401117
chebi:70943				N-hexacosatetraenoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C48H91N2O7P		chebi:70776		formula	C48H91N2O7P
chebi:59286				alpha-tyvelopyranosyl-(1->3)-alpha-D-mannopyranose		310.29770	3-O-(3,6-dideoxy-alpha-D-arabino-hexopyranosyl)-alpha-D-mannopyranose	Tyvalpha1-3Manalpha	InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11+,12-/m1/s1	alpha-Tyv-(1->3)-alpha-D-Man	3-O-alpha-tyvelopyranosyl-alpha-D-mannopyranose	3-O-(3,6-dideoxy-alpha-D-mannopyranosyl)-alpha-D-mannopyranose	QVRWXXYMZHICKL-JEFBLGPNSA-N	C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)C[C@@H]1O	alpha-Tyvp-(1->3)-alpha-D-Manp	3,6-dideoxy-alpha-D-arabino-hexopyranosyl-(1->3)-alpha-D-mannopyranose	C12H22O9				pmid	4139117	327249;	;formula	C12H22O9
chebi:122073				4-methoxy-N-(2-pyrrolylidenemethyl)aniline		InChI=1S/C12H12N2O/c1-15-12-6-4-10(5-7-12)14-9-11-3-2-8-13-11/h2-9,14H,1H3	200.237	JUGQSNQQFZZWTJ-UHFFFAOYSA-N	C12H12N2O	COC1=CC=C(C=C1)NC=C2C=CC=N2		chebi:35618		lincs	LSM-33516;	;formula	C12H12N2O
chebi:126650				1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		584.630	InChI=1S/C31H35F3N4O4/c1-20-16-38(21(2)19-39)29(40)26-15-25(36-30(41)35-24-7-5-4-6-8-24)13-14-27(26)42-28(20)18-37(3)17-22-9-11-23(12-10-22)31(32,33)34/h4-15,20-21,28,39H,16-19H2,1-3H3,(H2,35,36,41)/t20-,21+,28-/m0/s1	RUOZLMFIBHXSJW-GTNJKRJXSA-N	C31H35F3N4O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO				lincs	LSM-38213;	;formula	C31H35F3N4O4
chebi:67354				vandateroside I, (-)-		C24H28O12	508.47190	InChI=1S/C24H28O12/c25-11-17-19(28)20(29)21(30)22(36-17)35-16-7-3-14(4-8-16)12-34-18(27)10-24(33,23(31)32)9-13-1-5-15(26)6-2-13/h1-8,17,19-22,25-26,28-30,33H,9-12H2,(H,31,32)/t17-,19-,20+,21-,22-,24-/m1/s1	(-)-4-(4'-beta-D-glucopyranosyloxybenzyl)-eucomate	(2R)-4-{[4-(beta-D-Glucopyranosyloxy)benzyl]oxy}-2-hydroxy-2-(4-hydroxybenzyl)-4-oxobutanoic acid	(-)-4-(4'-beta-D-glucopyranosyloxybenzyl)-2-(p-hydroxybenzyl)malate	OC[C@H]1O[C@@H](Oc2ccc(COC(=O)C[C@](O)(Cc3ccc(O)cc3)C(O)=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	LQXFPSIXNFKWHE-UINIGASKSA-N				pmid	21510636;	;formula	C24H28O12
chebi:132343				triptohypol F		(3beta,11alpha)-11-methoxyolean-12-en-3-ol	VKGXBRHZFJRMOC-BCZIGNCTSA-N	11-Methoxy-12-oleanen-3-ol	C31H52O2	O([C@H]1[C@]2([C@]([C@]3(C([C@]4([C@@](CC3)(CCC(C4)(C)C)C)[H])=C1)C)(CC[C@@]5([C@@]2(CC[C@H](O)C5(C)C)C)[H])C)[H])C	InChI=1S/C31H52O2/c1-26(2)14-15-28(5)16-17-30(7)20(21(28)19-26)18-22(33-9)25-29(6)12-11-24(32)27(3,4)23(29)10-13-31(25,30)8/h18,21-25,32H,10-17,19H2,1-9H3/t21-,22+,23-,24-,25+,28+,29-,30+,31+/m0/s1	11alpha-methoxyolean-12-en-3beta-ol	3beta-hydroxy-11alpha-methoxyolean-12-ene	456.745		chebi:35681	chebi:25698		cas	268541-26-0;	;hmdb	HMDB35495;	;reaxys	8524112;	;formula	C31H52O2
chebi:102638				(2S,3R,4R)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-[4-(3-pyridinyl)phenyl]-2-azetidinecarbonitrile		337.373	InChI=1S/C19H19N3O3/c1-25-12-18(24)22-16(9-20)19(17(22)11-23)14-6-4-13(5-7-14)15-3-2-8-21-10-15/h2-8,10,16-17,19,23H,11-12H2,1H3/t16-,17+,19-/m1/s1	NONDGOMIDWLUNU-ZIFCJYIRSA-N	COCC(=O)N1[C@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CN=CC=C3)CO	C19H19N3O3				lincs	LSM-13985;	;formula	C19H19N3O3
chebi:102578				3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		C18H18FN3O4S	UCAVQNBXNWPRQF-ZNMIVQPWSA-N	C1=CC(=CC(=C1)F)C(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NC3=NC=CS3	391.418	InChI=1S/C18H18FN3O4S/c19-12-3-1-2-11(8-12)17(25)21-14-5-4-13(26-15(14)10-23)9-16(24)22-18-20-6-7-27-18/h1-8,13-15,23H,9-10H2,(H,21,25)(H,20,22,24)/t13-,14+,15-/m0/s1				lincs	LSM-13925;	;formula	C18H18FN3O4S
chebi:58862				N(2)-(3-carboxylatopropionyl)-L-citrullinate		273.24260	(2S)-5-(carbamoylamino)-2-(3-carboxylatopropanamido)pentanoate	(2S)-5-(carbamoylamino)-2-[(3-carboxylatopropanoyl)amino]pentanoate	InChI=1S/C10H17N3O6/c11-10(19)12-5-1-2-6(9(17)18)13-7(14)3-4-8(15)16/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H3,11,12,19)/p-2/t6-/m0/s1	NC(=O)NCCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O	ZSZFGMMEPZVGMH-LURJTMIESA-L	C10H15N3O6		chebi:28965		formula	C10H15N3O6
chebi:102992				2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-[[oxo-[3-(trifluoromethyl)phenyl]methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		C24H23F3N2O6	InChI=1S/C24H23F3N2O6/c1-29-18-7-6-16(11-21(30)31)35-20(18)12-34-19-8-5-15(10-17(19)23(29)33)28-22(32)13-3-2-4-14(9-13)24(25,26)27/h2-5,8-10,16,18,20H,6-7,11-12H2,1H3,(H,28,32)(H,30,31)/t16-,18-,20-/m1/s1	MPULVBUDJGIXBK-YVWKXTFCSA-N	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)C(F)(F)F)CC(=O)O	492.445				lincs	LSM-14338;	;formula	C24H23F3N2O6
chebi:4369				Dehydropeptide		Dehydropeptide	142.113	N\\C(=C\\[*])C(=O)N[C@@H]([*])C(O)=O	C5H6N2O3R2				kegg	C02144;	;formula	C5H6N2O3R2
chebi:3572				Chalepensin		Chalepensin	3-(alpha,alpha-Dimethylallyl)psoralen	C16H14O3	FYCCCUNGXGKNJV-UHFFFAOYSA-N	254.281	InChI=1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3	CC(C)(C=C)c1cc2cc3ccoc3cc2oc1=O				cas	13164-03-9;	;lincs	LSM-20688;	;kegg	C09165;	;knapsack	C00002456;	;formula	C16H14O3
chebi:110240				2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		487.977	C25H30ClN3O5	JQYAUOPJHODSNH-NARIEAHCSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl	InChI=1S/C25H30ClN3O5/c1-29(2)13-24(32)28-17-7-8-21-19(9-17)20-10-18(33-22(14-30)25(20)34-21)11-23(31)27-12-15-3-5-16(26)6-4-15/h3-9,18,20,22,25,30H,10-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,20-,22+,25+/m1/s1		chebi:22475		lincs	LSM-21689;	;formula	C25H30ClN3O5
chebi:53633				L-lysine hydrochloride		BVHLGVCQOALMSV-JEDNCBNOSA-N	C6H15ClN2O2	(S)-2,6-Diaminohexanoic acid monohydrochloride	L-lysine hydrochloride	182.64900	L-alpha,epsilondiaminocaproic acid monohydrochloride	InChI=1S/C6H14N2O2.ClH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H/t5-;/m0./s1	Cl.NCCCC[C@H](N)C(O)=O				cas	657-27-2;	;beilstein	3563889;	;pmid	10930630;	;formula	C6H15ClN2O2
chebi:116797				N-[4-[(4-methyl-1-piperidinyl)methyl]phenyl]-1-[5-(1-pyrrolyl)-1,3,4-thiadiazol-2-yl]-4-piperidinecarboxamide		CC1CCN(CC1)CC2=CC=C(C=C2)NC(=O)C3CCN(CC3)C4=NN=C(S4)N5C=CC=C5	InChI=1S/C25H32N6OS/c1-19-8-14-29(15-9-19)18-20-4-6-22(7-5-20)26-23(32)21-10-16-31(17-11-21)25-28-27-24(33-25)30-12-2-3-13-30/h2-7,12-13,19,21H,8-11,14-18H2,1H3,(H,26,32)	GJJFKEYOWCANIT-UHFFFAOYSA-N	464.628	C25H32N6OS				lincs	LSM-28249;	;formula	C25H32N6OS
chebi:127554				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide		C32H44N4O6S2	PUGQOLSXQKZMDA-RPQPUBLWSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	InChI=1S/C32H44N4O6S2/c1-23-19-36(24(2)22-37)32(38)28-18-27(34-44(39,40)31-9-7-17-43-31)10-11-29(28)42-25(3)8-5-6-16-41-30(23)21-35(4)20-26-12-14-33-15-13-26/h7,9-15,17-18,23-25,30,34,37H,5-6,8,16,19-22H2,1-4H3/t23-,24+,25+,30-/m0/s1	644.848		chebi:24995		lincs	LSM-39111;	;formula	C32H44N4O6S2
chebi:53360				poly(ethylene glycol) methyl ether methacrylate		poly(ethylene glycol)methylether methacrylate	PEG-MEM	alpha-(methacryloyloxy)-omega-methylpoly(oxyethylene)	PEGMEM	poly(ethylene glycol)methyl ether methacrylate		chebi:46793		beilstein	9993734
chebi:104313				N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		InChI=1S/C24H37N3O5/c1-16-13-26(3)17(2)15-32-21-12-19(25-23(28)18-8-10-31-11-9-18)6-7-20(21)24(29)27(4)14-22(16)30-5/h6-7,12,16-18,22H,8-11,13-15H2,1-5H3,(H,25,28)/t16-,17+,22-/m1/s1	TVGROYRLGTWDMS-HYFFOGBASA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C	C24H37N3O5	447.569		chebi:24995		lincs	LSM-15678;	;formula	C24H37N3O5
chebi:10106				zearalenone		trans-Zearalenone	(S)-(-)-Zearalenone	(-)-Zearalenone	C18H22O5	(S-(E))-3,4,5,6,9,10-Hexahydro-14,16-dihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dione	(10S)-Zearalenone	InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1	6-(10-Hydroxy-6-oxo-trans-1-undecenyl)-beta-resorcylic acid lactone	C[C@H]1CCCC(=O)CCC\\C=C\\c2cc(O)cc(O)c2C(=O)O1	(3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione	MBMQEIFVQACCCH-QBODLPLBSA-N	318.36430	(S)-Zearalenone		chebi:25106		kegg	C09981;	;formula	C18H22O5;	;lipid_maps_instance	LMPK04000016;	;cas	17924-92-4;	;reaxys	4875541;	;knapsack	C00003025;	;pmid	18280460	18027362	18221829	18692541	20654554	17339071
chebi:114129				(2R,3S)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C32H37N3O4/c1-22-18-35(23(2)21-36)32(38)29-16-26(11-10-24(3)37)17-33-31(29)39-30(22)20-34(4)19-25-12-14-28(15-13-25)27-8-6-5-7-9-27/h5-9,12-17,22-24,30,36-37H,18-21H2,1-4H3/t22-,23+,24-,30-/m0/s1	KSFWKEJSKQZBOG-PUMORYBASA-N	527.655	C32H37N3O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO				lincs	LSM-25560;	;formula	C32H37N3O4
chebi:37472				(1S,2S)-1,2-dihydrophenanthrene-1,2-diol		C14H12O2	FZOALBNXOKAOEW-KBPBESRZSA-N	InChI=1S/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14-/m0/s1	(1S,2S)-1,2-dihydrophenanthrene-1,2-diol	212.24388	O[C@H]1C=Cc2c(ccc3ccccc23)[C@@H]1O		chebi:27038		beilstein	1876675;	;formula	C14H12O2
chebi:100715				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide		InChI=1S/C25H31ClN2O6S/c1-17-6-2-5-9-24(17)35(31,32)28-14-19(29)15-33-16-23-22(28)11-10-20(34-23)12-25(30)27-13-18-7-3-4-8-21(18)26/h2-9,19-20,22-23,29H,10-16H2,1H3,(H,27,30)/t19-,20+,22+,23-/m0/s1	CC1=CC=CC=C1S(=O)(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)NCC4=CC=CC=C4Cl)O	C25H31ClN2O6S	523.043	JLFHHDVKVXKGLO-JVSAHFFESA-N		chebi:35358		lincs	LSM-12089;	;formula	C25H31ClN2O6S
chebi:85524				(3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-CoA		C41H64N7O17P3S	(3E,5Z,8Z,11Z,14Z)-icosapentaenoyl-coenzyme A	PHIGJHMEMQBUMA-MHBLKGGESA-N	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3E,5Z,8Z,11Z,14Z)-icosa-3,5,8,11,14-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(3E,5Z,8Z,11Z,14Z)-eicosapentaenoyl-CoA	1051.97000	InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-20,28-30,34-36,40,51-52H,4-7,10,13,16,21-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-,18-17-,20-19+/t30-,34-,35-,36+,40-/m1/s1	(3E,5Z,8Z,11Z,14Z)-eicosapentaenoyl-coenzyme A		chebi:33184	chebi:51006		formula	C41H64N7O17P3S
chebi:444				(S)-cis-N-methylstylopine		(S)-cis-N-methylstylopine	338.37714	(5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-4H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium	C20H20NO4	[H][C@@]12Cc3ccc4OCOc4c3C[N@+]1(C)CCc1cc3OCOc3cc21	GBUUKFRQPCPYPW-KKSFZXQISA-N	InChI=1S/C20H20NO4/c1-21-5-4-13-7-18-19(24-10-23-18)8-14(13)16(21)6-12-2-3-17-20(15(12)9-21)25-11-22-17/h2-3,7-8,16H,4-6,9-11H2,1H3/q+1/t16-,21-/m0/s1		chebi:35267		beilstein	4723082;	;kegg	C06163;	;formula	C20H20NO4
chebi:100675				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CN=CN=C5	C30H34N6O4S	InChI=1S/C30H34N6O4S/c1-19-14-36(15-21-12-31-18-32-13-21)20(2)17-40-25-10-9-22(11-23(25)30(38)35(3)16-26(19)39-4)33-28(37)29-34-24-7-5-6-8-27(24)41-29/h5-13,18-20,26H,14-17H2,1-4H3,(H,33,37)/t19-,20-,26+/m0/s1	574.696	AMMFZKQUXZGGMQ-CUVVAGTFSA-N		chebi:24995		lincs	LSM-12049;	;formula	C30H34N6O4S
chebi:27962		chebi:7970	chebi:25870		pent-2-enoyl-CoA		InChI=1S/C26H42N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h5-6,13-15,19-21,25,36-37H,4,7-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1	849.63594	GJSFKOVNQYGUGN-ZMHDXICWSA-N	[H]C(CC)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(pent-2-enoylsulfanyl)ethyl]amino}propyl)amino]butyl}dihydrogen diphosphate)	C26H42N7O17P3S	Pent-2-enoyl-CoA		chebi:15469	chebi:61905		kegg	C02451;	;formula	C26H42N7O17P3S
chebi:116560				thiocyanic acid [2-(1-naphthalenyl)-2-oxoethyl] ester		227.283	InChI=1S/C13H9NOS/c14-9-16-8-13(15)12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8H2	VXWSXLFEJJRUIT-UHFFFAOYSA-N	C13H9NOS	C1=CC=C2C(=C1)C=CC=C2C(=O)CSC#N				lincs	LSM-28015;	;formula	C13H9NOS
chebi:114				(-)-Santiaguine		InChI=1S/C38H48N4O2/c43-37(41-23-11-17-29(25-41)31-19-7-9-21-39-31)35-33(27-13-3-1-4-14-27)36(34(35)28-15-5-2-6-16-28)38(44)42-24-12-18-30(26-42)32-20-8-10-22-40-32/h1-6,13-16,25-26,31-36,39-40H,7-12,17-24H2/t31-,32-,33-,34-,35-,36-/m1/s1	O=C([C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)N1CCCC(=C1)[C@H]1CCCCN1)c1ccccc1)N1CCCC(=C1)[C@H]1CCCCN1	OHNNTQXKHRISJP-HLPCWDLKSA-N	(-)-Santiaguine	592.815	C38H48N4O2				cas	528-31-4;	;kegg	C10170;	;knapsack	C00002071;	;formula	C38H48N4O2
chebi:121921				2-(1,2-benzoxazol-3-yl)-N-(3-methylphenyl)acetamide		QWKZSVVDCYCSNO-UHFFFAOYSA-N	C16H14N2O2	CC1=CC(=CC=C1)NC(=O)CC2=NOC3=CC=CC=C32	InChI=1S/C16H14N2O2/c1-11-5-4-6-12(9-11)17-16(19)10-14-13-7-2-3-8-15(13)20-18-14/h2-9H,10H2,1H3,(H,17,19)	266.295				lincs	LSM-33364;	;formula	C16H14N2O2
chebi:25106				macrolide		macrolide	macrolides	Makrolid		chebi:63944		wikipedia	Macrolide;	;formula	
chebi:85991				panobinostat lactate		CC(O)C(O)=O.Cc1[nH]c2ccccc2c1CCNCc1ccc(\\C=C\\C(=O)NO)cc1	Farydak	XVDWNSFFSMWXJJ-ASTDGNLGSA-N	InChI=1S/C21H23N3O2.C3H6O3/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26;1-2(4)3(5)6/h2-11,22-23,26H,12-14H2,1H3,(H,24,25);2,4H,1H3,(H,5,6)/b11-10+;	C24H29N3O5	439.50420	2-hydroxypropanoic acid--(2E)-N-hydroxy-3-[4-({[2-(2-methyl-1H-indol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enamide (1/1)	N-({4-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}methyl)-2-(2-methyl-1H-indol-3-yl)ethan-1-aminium 2-hydroxypropanoate				wikipedia	Panobinostat;	;kegg	D10019;	;formula	C24H29N3O5;	;cas	960055-56-5;	;pmid	25939707	25987820	25859117	25837990;	;reaxys	15615390
chebi:133112				5alpha-androstane-3beta,17alpha-diol disulfate		JHFAETDERBWUOO-MFXFBURESA-N	C19H32O8S2	(3beta,5alpha,17alpha)-androstane-3,17-diyl bis(hydrogen sulfate)	InChI=1S/C19H32O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h12-17H,3-11H2,1-2H3,(H,20,21,22)(H,23,24,25)/t12-,13-,14-,15-,16-,17+,18-,19-/m0/s1	5alpha-androstane-3beta,17alpha-diyl bis(hydrogen sulfate)	C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@@H](CC[C@@]24[H])OS(O)(=O)=O)C)[H])[H]	452.585		chebi:131647		formula	C19H32O8S2
chebi:91264				11(R)-HEPE		C20H30O3	(5Z,8Z,11R,12E,14Z,17Z)-11-hydroxyicosapentaenoic acid	318.451	IDEHSDHMEMMYIR-DJWFCICMSA-N	InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,9-6-,10-7-,14-11-,16-13+/t19-/m0/s1	11R-hydroxy-5Z,8Z,12E,14Z,17Z-eicosapentaenoic acid	C(\\CC)=C\\C\\C=C/C=C/[C@@H](C/C=C\\C/C=C\\CCCC(=O)O)O	(5Z,8Z,11R,12E,14Z,17Z)-11-hydroxyicosa-5,8,12,14,17-pentaenoic acid	(11R)-hydroxy-(5Z,8Z,12E,14Z,17Z)-eicosapentaenoic acid	11R-HEPE	(11R)-hydroxy-(5Z,8Z,12E,14Z,17Z)-icosapentaenoic acid		chebi:72799		hmdb	HMDB12534;	;pmid	16386769	11034610;	;formula	C20H30O3;	;lipid_maps_instance	LMFA03070005
chebi:105191				5-methyl-3-phenyl-7-(prop-2-enylthio)pyrazolo[1,5-a]pyrimidine		InChI=1S/C16H15N3S/c1-3-9-20-15-10-12(2)18-16-14(11-17-19(15)16)13-7-5-4-6-8-13/h3-8,10-11H,1,9H2,2H3	CC1=NC2=C(C=NN2C(=C1)SCC=C)C3=CC=CC=C3	281.377	C16H15N3S	YNVGNAPNOMDMII-UHFFFAOYSA-N				lincs	LSM-16554;	;formula	C16H15N3S
chebi:129904				(6R,7R,8R)-8-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-7-[4-(3-phenylprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C28H30N2O4	C1COCCC1C(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5=CC=CC=C5	458.550	InChI=1S/C28H30N2O4/c31-19-25-27(22-11-9-21(10-12-22)8-4-7-20-5-2-1-3-6-20)24-17-29(18-26(32)30(24)25)28(33)23-13-15-34-16-14-23/h1-3,5-6,9-12,23-25,27,31H,7,13-19H2/t24-,25-,27+/m0/s1	OTPKLDQQMJMGEP-OHSXHVKISA-N				lincs	LSM-41455;	;formula	C28H30N2O4
chebi:31881				N-Methyl-2,3,7,8-tetramethoxy-5,6-dihydrobenzophenathridine-6-ethanoic acid		C24H25NO6	423.459	InChI=1S/C24H25NO6/c1-25-17(12-21(26)27)22-14(8-9-18(28-2)24(22)31-5)15-7-6-13-10-19(29-3)20(30-4)11-16(13)23(15)25/h6-11,17H,12H2,1-5H3,(H,26,27)/t17-/m0/s1	ITTVQFYNAAJGHT-KRWDZBQOSA-N	N-Methyl-2,3,7,8-tetramethoxy-5,6-dihydrobenzophenathridine-6-ethanoic acid	COc1ccc2-c3ccc4cc(OC)c(OC)cc4c3N(C)[C@@H](CC(O)=O)c2c1OC				kegg	C12223;	;formula	C24H25NO6
chebi:113905				(2R)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@@H]1CNC)[C@H](C)CO	GQINMCYFQWJTAV-QMTMVMCOSA-N	InChI=1S/C20H27N3O4S/c1-14-12-23(15(2)13-24)28(25,26)20-7-6-16(17-5-4-8-22-10-17)9-18(20)27-19(14)11-21-3/h4-10,14-15,19,21,24H,11-13H2,1-3H3/t14-,15+,19+/m0/s1	405.513	C20H27N3O4S		chebi:35618		lincs	LSM-25337;	;formula	C20H27N3O4S
chebi:66003				N-ethylharmine		CCn1c2cc(OC)ccc2c2ccnc(C)c12	9-ethyl-7-methoxy-1-methyl-9H-beta-carboline	IPKUPGYEVPMEEL-UHFFFAOYSA-N	9-ethyl-7-methoxy-1-methyl-9H-pyrido[3,4-b]indole	InChI=1S/C15H16N2O/c1-4-17-14-9-11(18-3)5-6-12(14)13-7-8-16-10(2)15(13)17/h5-9H,4H2,1-3H3	C15H16N2O	240.30030		chebi:35618		reaxys	8487469;	;formula	C15H16N2O;	;pmid	11473435
chebi:46620				dimuonium		**	0.00000	dimuonium	(mu(+)e(-))2	Mu2				formula	Mu2
chebi:112404				3-[(4-bromophenoxy)methyl]benzohydrazide		C1=CC(=CC(=C1)COC2=CC=C(C=C2)Br)C(=O)NN	321.169	IMRIYDAFYNLOEZ-UHFFFAOYSA-N	C14H13BrN2O2	InChI=1S/C14H13BrN2O2/c15-12-4-6-13(7-5-12)19-9-10-2-1-3-11(8-10)14(18)17-16/h1-8H,9,16H2,(H,17,18)		chebi:22723		lincs	LSM-23816;	;formula	C14H13BrN2O2
chebi:129388				3-[(3aS,4R,9bS)-4-(hydroxymethyl)-5-methyl-1-(2-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile		NGROXWJPGSKSFY-LNBJVWSJSA-N	473.589	InChI=1S/C27H27N3O3S/c1-18-6-3-4-9-26(18)34(32,33)30-13-12-22-25(17-31)29(2)24-11-10-21(15-23(24)27(22)30)20-8-5-7-19(14-20)16-28/h3-11,14-15,22,25,27,31H,12-13,17H2,1-2H3/t22-,25-,27-/m0/s1	C27H27N3O3S	CC1=CC=CC=C1S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C5=CC=CC(=C5)C#N)N([C@H]3CO)C				lincs	LSM-40939;	;formula	C27H27N3O3S
chebi:108845				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		592.729	C36H40N4O4	InChI=1S/C36H40N4O4/c1-25-21-40(26(2)24-41)35(42)20-31-19-32(38-36(43)30-15-17-37-18-16-30)13-14-33(31)44-34(25)23-39(3)22-27-9-11-29(12-10-27)28-7-5-4-6-8-28/h4-19,25-26,34,41H,20-24H2,1-3H3,(H,38,43)/t25-,26+,34+/m0/s1	IQSVNIDGIMJPQN-XDWGWCSASA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO				lincs	LSM-20244;	;formula	C36H40N4O4
chebi:30392				nickel tetrafluoride		NiF4	[NiF4]	nickel(4+) fluoride	nickel(IV) fluoride	nickel tetrafluoride	F4Ni	tetrafluoridonickel	134.68701	F[Ni](F)(F)F	InChI=1S/4FH.Ni/h4*1H;/q;;;;+4/p-4	HSQLWDFHNPKAME-UHFFFAOYSA-J				gmelin	1565370;	;formula	F4Ni;	;molbase	168
chebi:101799				2-[(2R,4aR,12aS)-8-[[(2-fluorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		QVBIDJFZXMTPPC-QFIXIFRTSA-N	InChI=1S/C24H25FN2O6/c1-27-19-9-8-15(12-22(28)31-2)33-21(19)13-32-20-10-7-14(11-17(20)24(27)30)26-23(29)16-5-3-4-6-18(16)25/h3-7,10-11,15,19,21H,8-9,12-13H2,1-2H3,(H,26,29)/t15-,19-,21-/m1/s1	C24H25FN2O6	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)OC	456.464				lincs	LSM-13161;	;formula	C24H25FN2O6
chebi:73943				(5R)-carbapenem-3-carboxylate		2,3-didehydro-1-carbapenam-3-carboxylate	InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/p-1/t4-/m1/s1	(5R)-carbapenem-3-carboxylate	[H][C@]12CC=C(N1C(=O)C2)C([O-])=O	C7H6NO3	(5R)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate	152.12740	BSIMZHVOQZIAOY-SCSAIBSYSA-M		chebi:35757		metacyc	CPD-9377;	;formula	C7H6NO3;	;pmid	15174175
chebi:70584				Pulicatin A		C11H13NO2S	InChI=1S/C11H13NO2S/c1-7-9(6-13)12-11(15-7)8-4-2-3-5-10(8)14/h2-5,7,9,13-14H,6H2,1H3/t7-,9+/m0/s1	2-[(4R,5S)-4-(hydroxymethyl)-5-methyl-4,5-dihydrothiazol-2-yl]phenol	ZVWPMYHMXUXIMC-IONNQARKSA-N	C[C@@H]1SC(=N[C@@H]1CO)c1ccccc1O	223.29100				chemspider	26390381;	;pmid	21028889;	;formula	C11H13NO2S
chebi:92634				(4-chlorophenyl)-[4-(7-chloro-4-quinolinyl)-1-piperazinyl]methanone		C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)C(=O)C4=CC=C(C=C4)Cl	386.275	InChI=1S/C20H17Cl2N3O/c21-15-3-1-14(2-4-15)20(26)25-11-9-24(10-12-25)19-7-8-23-18-13-16(22)5-6-17(18)19/h1-8,13H,9-12H2	AAYTXOPXLXAKHP-UHFFFAOYSA-N	C20H17Cl2N3O				lincs	LSM-2793;	;formula	C20H17Cl2N3O
chebi:73094				Mo(VI)-oxido Se-molybdopterin cytosine dinucleotide(4-)		{5'-O-[{[{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidinato(4-)}(oxido)oxo(selenido)molybdate(4-)	Se-Mo-molybdopterin cytosine dinucleotide	C19H22MoN8O15P2S2Se	[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo]([O-])([Se-])(=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2	BGLGEYVIIGSKGE-MQPNXHJTSA-J	903.40000	InChI=1S/C19H26N8O13P2S2.Mo.2O.Se/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;;/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30);;;;/q;+2;;2*-1/p-4/t5-,6-,8+,10-,11-,16-,17-;;;;/m1..../s1				pmid	19549881;	;formula	C19H22MoN8O15P2S2Se
chebi:91480				4-hydroxy-2-(1-methylethenyl)-2,3-dihydrobenzofuran-5-carboxylic acid		C12H12O4	CC(=C)C1CC2=C(O1)C=CC(=C2O)C(=O)O	CMXGHLJKXLIMAQ-UHFFFAOYSA-N	InChI=1S/C12H12O4/c1-6(2)10-5-8-9(16-10)4-3-7(11(8)13)12(14)15/h3-4,10,13H,1,5H2,2H3,(H,14,15)	220.222				lincs	LSM-1247;	;formula	C12H12O4
chebi:63422				UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose		C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(C)=O	632.40620	InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/t7-,10+,12-,13+,14+,15-,16+,17+,18+/m0/s1	C19H30N4O16P2	KCAODEOZHCZEBC-SXTUWYCGSA-N	uridine 5'-[3-(2,4-diacetamido-2,4,6-trideoxy-beta-L-altropyranosyl) dihydrogen diphosphate]		chebi:35262		pmid	16728396	16751642;	;formula	C19H30N4O16P2
chebi:93831				benzoic acid [3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester		410.547	InChI=1S/C26H34O4/c1-25-13-12-22-20(8-7-18-15-19(28)11-14-26(18,22)16-27)21(25)9-10-23(25)30-24(29)17-5-3-2-4-6-17/h2-7,19-23,27-28H,8-16H2,1H3	HPNPWGLKVZAMPM-UHFFFAOYSA-N	CC12CCC3C(C1CCC2OC(=O)C4=CC=CC=C4)CC=C5C3(CCC(C5)O)CO	C26H34O4				lincs	LSM-4376;	;formula	C26H34O4
chebi:110129				N-[[(2S,3S)-8-(4-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)C4=CN=CC=C4)[C@H](C)CO	499.562	InChI=1S/C28H29N5O4/c1-18-15-33(19(2)17-34)28(36)24-11-23(21-8-6-20(12-29)7-9-21)14-31-26(24)37-25(18)16-32(3)27(35)22-5-4-10-30-13-22/h4-11,13-14,18-19,25,34H,15-17H2,1-3H3/t18-,19+,25+/m0/s1	C28H29N5O4	DGDCFHNDGOPSJV-OSWQYVSFSA-N				lincs	LSM-21556;	;formula	C28H29N5O4
chebi:65911				FR177391		(3E,5R)-5-[(1R,5R,6Z,9Z,13R,15R)-5-(acetyloxy)-10-chloro-6-methyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadeca-6,9-dien-15-yl]-5-hydroxy-3-methylpent-3-enoic acid	OAWOFENLLWPBEQ-VXLXENEISA-N	C23H31ClO8	InChI=1S/C23H31ClO8/c1-13(10-21(27)28)9-18(26)23-20-11-17(31-23)8-7-16(24)6-4-5-14(2)19(30-15(3)25)12-22(29)32-20/h5-6,9,17-20,23,26H,4,7-8,10-12H2,1-3H3,(H,27,28)/b13-9+,14-5-,16-6-/t17-,18-,19-,20-,23-/m1/s1	470.94000	[H][C@@]1(O[C@@H]2CC\\C(Cl)=C\\C\\C=C(C)/[C@@H](CC(=O)O[C@@H]1C2)OC(C)=O)[C@H](O)\\C=C(/C)CC(O)=O		chebi:35681	chebi:35868	chebi:25106	chebi:47622	chebi:37407		pmid	16392682	16392680	16392679	16392681;	;formula	C23H31ClO8
chebi:63140				glycal		glycals		chebi:47985		wikipedia	Glycal;	;formula	
chebi:63186				N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-serinamide		C13H21N5O4S	N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-L-serinamide	JNKSDYJSNHOZAK-XFOUOXGESA-N	343.40200	InChI=1S/C13H21N5O4S/c1-3-4-5-15-11(20)8(6-19)16-12(21)10(18-22-2)9-7-23-13(14)17-9/h7-8,19H,3-6H2,1-2H3,(H2,14,17)(H,15,20)(H,16,21)/b18-10-/t8-/m0/s1	CCCCNC(=O)[C@H](CO)NC(=O)C(=N/OC)\\c1csc(N)n1		chebi:36816	chebi:22475		pmid	21425867;	;formula	C13H21N5O4S
chebi:89368				PG(18:2(9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))		C46H77O10P	Phosphatidylglycerol(18:2w6/22:5w6)	InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26,28,32,34,43-44,47-48H,3-10,15-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,34-32-/t43-,44+/m0/s1	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid	GPG(18:2w6/22:5w6)	PG(18:2/22:5)	1-Linoleoyl-2-docosapentaenoyl-sn-glycero-3-phosphoglycerol	821.073	YVYIXWADRITLPA-VNPFHBCQSA-N	1-(9Z,12Z-Octadecadienoyl)-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	PG(18:2w6/22:5w6)	GPG(18:2/22:5)	GPG(18:2n6/22:5n6)	PG(18:2n6/22:5n6)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	1-Linoleoyl-2-osbondoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(18:2n6/22:5n6)	Phosphatidylglycerol(18:2/22:5)	1-(9Z,12Z-Octadecadienoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	PG(40:7)	Phosphatidylglycerol(40:7)	GPG(40:7)		chebi:17517		hmdb	HMDB10657;	;pmid	20671299;	;formula	C46H77O10P
chebi:81356				(+/-)-Asarinol A		CC1=C[C@@H](O)[C@H]2[C@@H](C1=O)C2(C)C	GVTFSJLFFJEHAD-CSMHCCOUSA-N	InChI=1S/C10H14O2/c1-5-4-6(11)7-8(9(5)12)10(7,2)3/h4,6-8,11H,1-3H3/t6-,7+,8+/m1/s1	C10H14O2	166.21700				kegg	C17824;	;formula	C10H14O2
chebi:91936				4-[3-(3-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide		C22H21N3O2S	391.488	CC1=CC=CC(=C1)C2CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=CC=C4	InChI=1S/C22H21N3O2S/c1-16-6-5-9-18(14-16)22-15-21(17-7-3-2-4-8-17)24-25(22)19-10-12-20(13-11-19)28(23,26)27/h2-14,22H,15H2,1H3,(H2,23,26,27)	SEFPMDWDYXOHAS-UHFFFAOYSA-N		chebi:35358		lincs	LSM-1876;	;formula	C22H21N3O2S
chebi:125337				3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine		C20H20N2	InChI=1S/C20H20N2/c1-3-7-16(8-4-1)17-10-12-18(13-11-17)19-15-21-20-9-5-2-6-14-22(19)20/h1,3-4,7-8,10-13,15H,2,5-6,9,14H2	C1CCC2=NC=C(N2CC1)C3=CC=C(C=C3)C4=CC=CC=C4	288.387	YJAKNSVSOFNUEU-UHFFFAOYSA-N				lincs	LSM-36809;	;formula	C20H20N2
chebi:65105				alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-beta-Neup5Ac		alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-beta-Neu5Ac	Neu5Aca2-8Neu5Aca2-8Neu5Acb	[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O	InChI=1S/C33H53N3O25/c1-10(40)34-19-13(43)4-31(56,28(50)51)59-26(19)23(48)17(8-38)57-33(30(54)55)6-15(45)21(36-12(3)42)27(61-33)24(49)18(9-39)58-32(29(52)53)5-14(44)20(35-11(2)41)25(60-32)22(47)16(46)7-37/h13-27,37-39,43-49,56H,4-9H2,1-3H3,(H,34,40)(H,35,41)(H,36,42)(H,50,51)(H,52,53)(H,54,55)/t13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,31-,32+,33+/m0/s1	891.77900	ZFOIZUZRBOTSMP-GHUXNPPVSA-N	C33H53N3O25	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid	(6R)-5-acetamido-6-[(1S,2R)-2-({(6R)-5-acetamido-6-[(1S,2R)-2-({(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-alpha-L-threo-hex-2-ulopyranosonic acid	Neu5Acalpha2-8Neu5Acalpha2-8Neu5Acbeta		chebi:72327		pmid	19443021	25568069;	;formula	C33H53N3O25
chebi:91549				1-(4-fluorophenyl)-4-[4-(5-fluoro-2-pyrimidinyl)-1-piperazinyl]-1-butanol		C1CN(CCN1CCCC(C2=CC=C(C=C2)F)O)C3=NC=C(C=N3)F	InChI=1S/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2	ZXUYYZPJUGQHLQ-UHFFFAOYSA-N	C18H22F2N4O	348.391				lincs	LSM-1339;	;formula	C18H22F2N4O
chebi:48068		chebi:34016	chebi:39431		(S)-5-oxo-2,5-dihydro-2-furylacetic acid		HPEKPJGPWNSAAV-SCSAIBSYSA-N	(S)-5-oxo-2,5-dihydrofuran-2-acetic acid	OC(=O)C[C@@H]1OC(=O)C=C1	C6H6O4	[(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid	InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/t4-/m1/s1	(+)-Muconolactone	(S)-5-Oxo-2,5-dihydrofuran-2-acetate	142.10944		chebi:18080		beilstein	81227;	;pdbechem	MUC;	;kegg	C14610;	;formula	C6H6O4	142.10944
chebi:27124				trimethoxyflavone		trimethoxyflavones		chebi:25241		formula	
chebi:46342		chebi:32899	chebi:46341		undecane		UNDECANE	CCCCCCCCCCC	n-undecane	Hendekan	undecane	RSJKGSCJYJTIGS-UHFFFAOYSA-N	Undekan	156.30826	InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3	C11H24	hendecane	CH3-[CH2]9-CH3		chebi:18310		wikipedia	Undecane;	;beilstein	1697099;	;pdbechem	UND;	;gmelin	142928;	;formula	C11H24	156.30826;	;cas	1120-21-4;	;reaxys	1697099;	;metacyc	CPD-9289
chebi:124169				N-[[(2R,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methyl-2-thiophenesulfonamide		C22H31N3O5S2	CETUQOSYEZIMNW-FTRWYGJKSA-N	481.632	InChI=1S/C22H31N3O5S2/c1-15-12-25(16(2)14-26)22(27)18-11-17(23(3)4)8-9-19(18)30-20(15)13-24(5)32(28,29)21-7-6-10-31-21/h6-11,15-16,20,26H,12-14H2,1-5H3/t15-,16-,20-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CS3)[C@@H](C)CO		chebi:23665		lincs	LSM-35611;	;formula	C22H31N3O5S2
chebi:93079				1-[4-(3-propan-2-yloxyphenyl)-2-thiazolyl]-4-piperidinecarboxamide		InChI=1S/C18H23N3O2S/c1-12(2)23-15-5-3-4-14(10-15)16-11-24-18(20-16)21-8-6-13(7-9-21)17(19)22/h3-5,10-13H,6-9H2,1-2H3,(H2,19,22)	CC(C)OC1=CC=CC(=C1)C2=CSC(=N2)N3CCC(CC3)C(=O)N	C18H23N3O2S	DDIUDXIIKUKJDK-UHFFFAOYSA-N	345.461		chebi:48592		lincs	LSM-3374;	;formula	C18H23N3O2S
chebi:77482				(3S)-3-hydroxy-L-lysine		NCCC[C@H](O)[C@H](N)C(O)=O	(3S)-3-hydroxy-L-lysine	InChI=1S/C6H14N2O3/c7-3-1-2-4(9)5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5-/m0/s1	162.18700	C6H14N2O3	(3S)-3-hydroxylysine	YSVMULOOWPBERR-WHFBIAKZSA-N		chebi:83822		formula	C6H14N2O3
chebi:33251				monoatomic hydrogen		1.00794	InChI=1S/H	atomic hydrogen	YZCKVEUIGOORGS-UHFFFAOYSA-N	[H]	H				formula	H
chebi:57304				N(2)-(2-carboxyethyl)-L-arginine dizwitterion		NC(=[NH2+])NCCC[C@H]([NH2+]CCC([O-])=O)C([O-])=O	(2S)-5-{[amino(iminio)methyl]amino}-2-[(2-carboxylatoethyl)azaniumyl]pentanoate	OHWCFZJEIHZWMN-LURJTMIESA-N	246.26360	InChI=1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1	C9H18N4O4	N(2)-(2-carboxyethyl)-L-arginine				formula	C9H18N4O4
chebi:90130				4-methylumbelliferyl alpha-L-arabinoside		308.284	4-methylumbelliferyl alpha-L-arabinopyranoside	C15H16O7	[C@@H]1([C@@H]([C@H]([C@@H](O)CO1)O)O)OC=2C=C3OC(=O)C=C(C3=CC2)C	JWIYLOHVJDJZOQ-HPEDKQMDSA-N	InChI=1S/C15H16O7/c1-7-4-12(17)22-11-5-8(2-3-9(7)11)21-15-14(19)13(18)10(16)6-20-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13-,14+,15-/m0/s1	4-methyl-2-oxo-2H-1-benzopyran-7-yl alpha-L-arabinopyranoside		chebi:37782		cas	69414-26-2;	;formula	C15H16O7
chebi:101035				LSM-12408		LJWHPXFZVGGEPZ-FSGGQHMVSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)CC4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	589.747	C33H39N3O5S	InChI=1S/C33H39N3O5S/c1-23-18-36(24(2)20-37)33(38)32-31(28-16-10-11-17-29(28)35(32)4)27-15-9-8-14-26(27)21-41-30(23)19-34(3)42(39,40)22-25-12-6-5-7-13-25/h5-17,23-24,30,37H,18-22H2,1-4H3/t23-,24+,30-/m1/s1		chebi:46867		lincs	LSM-12408;	;formula	C33H39N3O5S
chebi:30384				dibromobis(triethylphosphane)nickel		454.81552	dibromidobis(triethylphosphane)nickel	CC[P-](CC)(CC)[Ni++](Br)(Br)[P-](CC)(CC)CC	SJKONMDCALKWEC-UHFFFAOYSA-L	C12H30Br2NiP2	InChI=1S/2C6H15P.2BrH.Ni/c2*1-4-7(5-2)6-3;;;/h2*4-6H2,1-3H3;2*1H;/q;;;;+2/p-2	dibromidobis(triethylphosphorus)nickel	[NiBr2(PEt3)2]				gmelin	219318	201990;	;formula	C12H30Br2NiP2;	;molbase	913
chebi:119491				1-[[(2R,3S)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-fluorophenyl)-1-methylurea		SHPIGGYHGMASQB-RHGYRFJNSA-N	C27H33FN4O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)F)[C@H](C)CO	496.575	InChI=1S/C27H33FN4O4/c1-17-14-32(18(2)16-33)26(34)23-11-20(19-7-4-5-8-19)13-29-25(23)36-24(17)15-31(3)27(35)30-22-10-6-9-21(28)12-22/h6-7,9-13,17-18,24,33H,4-5,8,14-16H2,1-3H3,(H,30,35)/t17-,18+,24-/m0/s1				lincs	LSM-30938;	;formula	C27H33FN4O4
chebi:68646				regorafenib hydrate		4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide--water (1/1)	Stivarga	500.83100	InChI=1S/C21H15ClF4N4O3.H2O/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26;/h2-10H,1H3,(H,27,31)(H2,29,30,32);1H2	ZOPOQLDXFHBOIH-UHFFFAOYSA-N	4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide monohydrate	regorafenib monohydrate	O.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)ccn1	C21H15ClF4N4O3.H2O	C21H17ClF4N4O4				patent	WO2008043446;	;kegg	D10137;	;reaxys	18329444;	;formula	C21H15ClF4N4O3.H2O	C21H17ClF4N4O4
chebi:117819				1-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		PSEUFYCSFOBFBF-KOBSQPAKSA-N	C31H46N4O6	570.721	InChI=1S/C31H46N4O6/c1-21-18-35(22(2)20-36)30(37)27-17-25(33-31(38)32-24-10-13-26(39-6)14-11-24)12-15-28(27)41-23(3)9-7-8-16-40-29(21)19-34(4)5/h10-15,17,21-23,29,36H,7-9,16,18-20H2,1-6H3,(H2,32,33,38)/t21-,22+,23+,29-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-29268;	;formula	C31H46N4O6
chebi:110503				2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		C24H30N2O5	InChI=1S/C24H30N2O5/c1-26(2)16-6-9-21-19(10-16)20-11-18(30-22(14-27)24(20)31-21)12-23(28)25-13-15-4-7-17(29-3)8-5-15/h4-10,18,20,22,24,27H,11-14H2,1-3H3,(H,25,28)/t18-,20-,22+,24+/m1/s1	FHQWFYFYGUWLTN-NROSNUSPSA-N	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC	426.506				lincs	LSM-21950;	;formula	C24H30N2O5
chebi:110614				N-[(4R,7R,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		InChI=1S/C26H34N4O6/c1-15-12-30(25(32)18-6-7-18)16(2)14-35-22-9-8-19(27-24(31)21-10-17(3)36-28-21)11-20(22)26(33)29(4)13-23(15)34-5/h8-11,15-16,18,23H,6-7,12-14H2,1-5H3,(H,27,31)/t15-,16-,23+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4	ZNOAHICTVVWKDV-LNPFQXMTSA-N	C26H34N4O6	498.572		chebi:24995		lincs	LSM-22059;	;formula	C26H34N4O6
chebi:80404				[Dihydrolipoyllysine-residue acetyltransferase] S-acetyldihydrolipoyllysine		S-Acetyldihydrolipoamide-E	C10H18NO2S2	248.38500	CC(=O)SCCC(S)CCCCC(=O)N[*]				kegg	C16255;	;formula	C10H18NO2S2
chebi:129627				1-[(3S,9S,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C34H46ClN5O8S	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl	720.278	XQVZVPLVZQHPJK-WHIHJJIQSA-N	InChI=1S/C34H46ClN5O8S/c1-21-18-40(22(2)20-41)33(42)29-17-27(36-34(43)37-32-24(4)38-48-25(32)5)12-15-30(29)47-23(3)9-7-8-16-46-31(21)19-39(6)49(44,45)28-13-10-26(35)11-14-28/h10-15,17,21-23,31,41H,7-9,16,18-20H2,1-6H3,(H2,36,37,43)/t21-,22+,23+,31-/m1/s1		chebi:24995		lincs	LSM-41178;	;formula	C34H46ClN5O8S
chebi:113022				N-(5-acetyl-4-methyl-2-thiazolyl)-2-(2,4-dichlorophenoxy)acetamide		C14H12Cl2N2O3S	InChI=1S/C14H12Cl2N2O3S/c1-7-13(8(2)19)22-14(17-7)18-12(20)6-21-11-4-3-9(15)5-10(11)16/h3-5H,6H2,1-2H3,(H,17,18,20)	ZUWLDPJBSZWFOH-UHFFFAOYSA-N	CC1=C(SC(=N1)NC(=O)COC2=C(C=C(C=C2)Cl)Cl)C(=O)C	359.229				lincs	LSM-24432;	;formula	C14H12Cl2N2O3S
chebi:52833				DY-731(1-)		2-{5-[2-tert-butyl-7-(diethylamino)-4H-chromen-4-ylidene]penta-1,3-dien-1-yl}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate	739.91800	InChI=1S/C38H48N2O9S2/c1-7-39(8-2)28-17-19-30-27(24-35(37(3,4)5)49-33(30)25-28)14-10-9-11-15-34-38(6,21-12-16-36(41)42)31-26-29(51(46,47)48)18-20-32(31)40(34)22-13-23-50(43,44)45/h9-11,14-15,17-20,24-26H,7-8,12-13,16,21-23H2,1-6H3,(H2-,41,42,43,44,45,46,47,48)/p-1	[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C	C38H47N2O9S2	AHBJDLINWYCBBT-UHFFFAOYSA-M	2-{5-[2-tert-butyl-7-(diethylamino)chromenium-4-yl]penta-2,4-dien-1-ylidene}-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate		chebi:33554		formula	C38H47N2O9S2
chebi:15385		chebi:18458	chebi:10750	chebi:56		(+)-delta-cadinene		cadina-1(10),4-diene	(+)-delta-Cadinene	(1S,8aR)-delta-cadinene	(1S,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1	delta-cadinene	delta-amorphene	[H][C@@]12C=C(C)CCC1=C(C)CC[C@H]2C(C)C	FUCYIEXQVQJBKY-ZFWWWQNUSA-N	C15H24	204.35106				kegg	C06394;	;formula	C15H24;	;lipid_maps_instance	LMPR0103330001;	;cas	483-76-1;	;metacyc	CPD-1722;	;knapsack	C00007636
chebi:120322				2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		417.499	C22H31N3O5	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3	NQVHKOMHSOOYQX-LEAZDLGRSA-N	InChI=1S/C22H31N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-8,16,18-20,26H,9-15H2,1H3,(H,23,27)(H,24,28)/t16-,18-,19-,20-/m0/s1		chebi:22475		lincs	LSM-31765;	;formula	C22H31N3O5
chebi:29806		chebi:42511	chebi:24122	chebi:14284		fumarate(2-)		[O-]C(=O)\\C=C\\C([O-])=O	(2E)-but-2-enedioate	114.05628	fumarate	VZCYOOQTPOCHFL-OWOJBTEDSA-L	InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+	C4H2O4	(E)-2-butenedioic acid, ion(2-)	FUMARATE		chebi:61336	chebi:36180		beilstein	1861276;	;pdbechem	FMR;	;kegg	C00122;	;formula	C4H2O4;	;gmelin	325288;	;um-bbd_compid	c0111;	;cas	142-42-7;	;drugbank	DB01677;	;reaxys	1861276;	;metacyc	FUM;	;pmid	16857679	22405071	15618158	17190852	22052553
chebi:126938				[(3R)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[4-(phenylmethyl)-1-piperazinyl]methanone		INBMJYLUGASSBV-FVCKFQLLSA-N	C36H44N4O4S	628.826	InChI=1S/C36H44N4O4S/c1-35(2,3)45(44)40-25-29-23-30(34(42)39-19-17-38(18-20-39)24-27-10-7-6-8-11-27)37-33(32(29)31(40)15-21-41)28-13-9-12-26(22-28)14-16-36(4,5)43/h6-13,22-23,31,41,43H,15,17-21,24-25H2,1-5H3/t31-,45?/m1/s1	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C#CC(C)(C)O)C(=O)N4CCN(CC4)CC5=CC=CC=C5				lincs	LSM-38501;	;formula	C36H44N4O4S
chebi:70787				pentalenolactone D(1-)		(4S,4aR,7aS,9aR)-4,6,6-trimethyl-3-oxo-1,3,4,5,6,7,7a,9a-octahydropentaleno[1,6a-c]pyran-9-carboxylate	263.30900	InChI=1S/C15H20O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,16,17)/p-1/t8-,9-,11+,15-/m1/s1	pentalenolactone D anion	MRLXXQBBRNRWDA-LIEMUPCESA-M	[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)OC[C@@]1([H])C(=C2)C([O-])=O	C15H19O4	pentalenolactone D		chebi:35757		pmid	21250661;	;formula	C15H19O4
chebi:99752				N-[(1S,3S,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-fluorobenzenesulfonamide		C29H29FN2O6S	RHYJRBPAXZYDBS-JZRJJGTOSA-N	InChI=1S/C29H29FN2O6S/c30-20-5-8-23(9-6-20)39(35,36)31-21-7-10-26-24(13-21)25-14-22(37-27(17-33)29(25)38-26)15-28(34)32-12-11-18-3-1-2-4-19(18)16-32/h1-10,13,22,25,27,29,31,33H,11-12,14-17H2/t22-,25-,27-,29+/m0/s1	C1CN(CC2=CC=CC=C21)C(=O)C[C@@H]3C[C@@H]4[C@H]([C@@H](O3)CO)OC5=C4C=C(C=C5)NS(=O)(=O)C6=CC=C(C=C6)F	552.616				lincs	LSM-11131;	;formula	C29H29FN2O6S
chebi:77302				1-(Z)-alk-1-enyl-2-stearoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-O-(1Z)-alkenyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion	1-O-(1Z)-alkenyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine	1-O-(Z)-alk-1-enyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion	CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO\\C=C/[*])COP([O-])(=O)OCC[NH3+]	C25H49NO7PR	1-O-(1Z)-alkenyl-2-octadecanoyl-sn-phosphatidylethanolamine zwitterion		chebi:77290	chebi:75256		formula	C25H49NO7PR
chebi:67523				Turnagainolide B		556.69360	InChI=1S/C30H44N4O6/c1-8-19(6)26-29(38)33-25(18(4)5)30(39)40-22(15-14-21-12-10-9-11-13-21)16-23(35)32-24(17(2)3)28(37)31-20(7)27(36)34-26/h9-15,17-20,22,24-26H,8,16H2,1-7H3,(H,31,37)(H,32,35)(H,33,38)(H,34,36)/b15-14+/t19-,20+,22+,24-,25-,26-/m0/s1	C30H44N4O6	CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\\C=C\\c1ccccc1)C(C)C	SMWGFJCKWZCJNQ-QWGWBJRGSA-N		chebi:35213		pmid	21539394;	;formula	C30H44N4O6
chebi:64141				beta-D-GalNAc-(1->3)-beta-D-Gal		InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10-,11-,12+,13-,14+/m1/s1	beta-D-N-acetylgalactosaminyl-(1->3)-beta-D-galactose	GalNAcbeta1-3Galbeta	C14H25NO11	IXWNIYCPCRHGAE-UPAYNIPCSA-N	beta-D-N-acetylgalactosaminyl-(1->3)-beta-D-N-acetylgalactosamine	383.34840	3-O-(2-acetamido-2-deoxy-beta-D-galactopyranosyl)-beta-D-galactopyranose	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose	beta-D-GalpNAc-(1->3)-beta-D-Galp		chebi:60298		pmid	1720505	19443021;	;formula	C14H25NO11
chebi:73376				Ala-Met-Ser-Arg		L-alanyl-L-methionyl-L-seryl-L-arginine	InChI=1S/C17H33N7O6S/c1-9(18)13(26)22-10(5-7-31-2)14(27)24-12(8-25)15(28)23-11(16(29)30)4-3-6-21-17(19)20/h9-12,25H,3-8,18H2,1-2H3,(H,22,26)(H,23,28)(H,24,27)(H,29,30)(H4,19,20,21)/t9-,10-,11-,12-/m0/s1	NEBFIUZIGRTIFY-BJDJZHNGSA-N	C17H33N7O6S	A-M-S-R	463.55200	AMSR	CSCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O	L-Ala-L-Met-L-Ser-L-Arg		chebi:48030		formula	C17H33N7O6S
chebi:52524				5-methyltryptophan		218.25180	InChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)	HUNCSWANZMJLPM-UHFFFAOYSA-N	C12H14N2O2	Cc1ccc2[nH]cc(CC(N)C(O)=O)c2c1		chebi:83925		formula	C12H14N2O2
chebi:47642				4-chlorophenyl methyl\{trans-4-[4-(piperidin-1-ylmethyl)phenyl]cyclohexyl\}carbamate		METHYL-[4-(4-PIPERIDINE-1-YLMETHYL-PHENYL)-CYCLOHEXYL]-CARBAMINIC ACID-(4-CHLOROPHENYL)-ESTER	C26H33ClN2O2	4-chlorophenyl methyl{trans-4-[4-(piperidin-1-ylmethyl)phenyl]cyclohexyl}carbamate	441.00520		chebi:23003		pdbechem	R23;	;formula	C26H33ClN2O2
chebi:124016				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27-,33-/m0/s1	608.813	C35H52N4O5	FHYFYPZRCDKSKV-IZPIQJOWSA-N		chebi:24995		lincs	LSM-35458;	;formula	C35H52N4O5
chebi:105496				1-(4-acetylphenyl)-3-[(4-nitrophenyl)sulfonylamino]urea		378.362	C15H14N4O6S	InChI=1S/C15H14N4O6S/c1-10(20)11-2-4-12(5-3-11)16-15(21)17-18-26(24,25)14-8-6-13(7-9-14)19(22)23/h2-9,18H,1H3,(H2,16,17,21)	HGYCGLNGAFWPDB-UHFFFAOYSA-N	CC(=O)C1=CC=C(C=C1)NC(=O)NNS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]		chebi:76224		lincs	LSM-16859;	;formula	C15H14N4O6S
chebi:101078				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide		InChI=1S/C24H28FN3O5/c25-18-3-1-2-16(10-18)12-27-23(30)11-20-4-5-21-22(33-20)15-32-14-19(29)13-28(21)24(31)17-6-8-26-9-7-17/h1-3,6-10,19-22,29H,4-5,11-15H2,(H,27,30)/t19-,20-,21-,22+/m0/s1	C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=NC=C3)O)O[C@@H]1CC(=O)NCC4=CC(=CC=C4)F	C24H28FN3O5	457.496	VWRSVZSWDSMGOW-MYGLTJDJSA-N		chebi:26420	chebi:33859		lincs	LSM-12450;	;formula	C24H28FN3O5
chebi:3796				cobamide		JGGVXHCRGKXCRB-NHIUFCJESA-M	1202.18190	InChI=1S/C53H82N11O15P.Co/c1-24(78-80(75,76)79-44-32(23-65)77-48(74)43(44)73)22-60-40(72)16-17-50(6)30(18-37(57)69)47-53(9)52(8,21-39(59)71)29(12-15-36(56)68)42(64-53)26(3)46-51(7,20-38(58)70)27(10-13-34(54)66)31(61-46)19-33-49(4,5)28(11-14-35(55)67)41(62-33)25(2)45(50)63-47;/h19,24,27-30,32,43-44,47-48,65,73-74H,10-18,20-23H2,1-9H3,(H15,54,55,56,57,58,59,60,61,62,63,64,66,67,68,69,70,71,72,75,76);/q;+1/p-1/t24-,27-,28-,29-,30+,32-,43-,44-,47-,48+,50-,51+,52+,53+;/m1./s1	Cba	Cobamide	cobamide	C53H81CoN11O15P	[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@H]3[C@@H](O)[C@@H](O)O[C@@H]3CO)C3=C(C)C4=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O		chebi:23341		cas	14709-02-5;	;kegg	C00210;	;formula	C53H81CoN11O15P
chebi:114103				(2R)-2-[(4R,5S)-8-bromo-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C19H29BrN2O4S/c1-13-9-22(14(2)12-23)27(24,25)19-7-6-16(20)8-17(19)26-18(13)11-21(3)10-15-4-5-15/h6-8,13-15,18,23H,4-5,9-12H2,1-3H3/t13-,14-,18-/m1/s1	C19H29BrN2O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)CC3CC3)[C@H](C)CO	461.415	NQKVBKPKEYEFNC-HBUWYVDXSA-N		chebi:35618		lincs	LSM-25535;	;formula	C19H29BrN2O4S
chebi:62553				beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer		2363.33820	C97H165N4O61R	N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide	blood group antigen B-III	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	beta-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[beta-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer	beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	beta-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[beta-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer	N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide	beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer		chebi:36520		pmid	7649187;	;formula	C97H165N4O61R
chebi:69488				Smardaesidin B, (rel)-		InChI=1S/C20H30O4/c1-5-18(4)8-9-20(24)13(11-18)14(22)10-15-17(2,3)7-6-16(23)19(15,20)12-21/h5,11,15-16,21,23-24H,1,6-10,12H2,2-4H3/t15-,16+,18-,19+,20+/m0/s1	MYLWJAXIZRHGOI-KRFUXDQASA-N	334.44980	C20H30O4	[H][C@@]12CC(=O)C3=C[C@](C)(CC[C@]3(O)[C@@]1(CO)[C@H](O)CCC2(C)C)C=C	rel-1beta,9alpha,20-trihydroxyisopimara-8(14),15-dien-7-one				pmid	21999655;	;formula	C20H30O4
chebi:35584				purine		purine	C5H4N4				kegg	C15587;	;hmdb	HMDB01366;	;pmid	24088627	12865945;	;formula	C5H4N4;	;metacyc	PURINE
chebi:47874				(R)-2-mercaptopropanoic acid		PMNLUUOXGOOLSP-UWTATZPHSA-N	C[C@@H](S)C(O)=O	(2R)-2-mercaptopropanoic acid	106.14454	C3H6O2S	(2R)-2-sulfanylpropanoic acid	InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)/t2-/m1/s1		chebi:47872		beilstein	1720255;	;formula	C3H6O2S
chebi:127034				LSM-38597		CN1CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	PPQNLGLVWDESKN-IHBRBHLJSA-N	InChI=1S/C29H35N3O5/c1-31-15-14-23-12-13-25(35-3)26(37-23)19-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23-,25+,26+/m0/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-38597;	;formula	C29H35N3O5
chebi:31628				Flutazolam		C19H18ClFN2O3	Flutazolam				cas	27060-91-9;	;kegg	D01286;	;formula	C19H18ClFN2O3
chebi:69375				cauloside D		hederagenin 3-O-alpha-L-arabinopyranoside 28-O-alpha-L-rhamnopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-O-beta-D-glucopyranosyl ester	InChI=1S/C53H86O22/c1-23-32(57)35(60)39(64)45(70-23)74-42-27(19-54)71-43(41(66)37(42)62)69-21-28-34(59)36(61)40(65)46(72-28)75-47(67)53-16-14-48(2,3)18-25(53)24-8-9-30-49(4)12-11-31(73-44-38(63)33(58)26(56)20-68-44)50(5,22-55)29(49)10-13-52(30,7)51(24,6)15-17-53/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1	UEHILKCNLIKLEV-LXABABOZSA-N	1075.23670	6-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-[(3beta)-3-(alpha-L-arabinopyranosyloxy)-23-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	C53H86O22	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O		chebi:33308		cas	12672-45-6;	;pmid	21870831;	;formula	C53H86O22;	;reaxys	5724495
chebi:67935				ophioglonol 4'-O-beta-D-glucopyranoside		OC[C@H]1O[C@@H](Oc2ccc(cc2O)-c2oc3cc(O)cc(O)c3c(=O)c2CO)[C@H](O)[C@@H](O)[C@@H]1O	478.40290	InChI=1S/C22H22O12/c23-6-10-17(28)16-12(27)4-9(25)5-14(16)32-21(10)8-1-2-13(11(26)3-8)33-22-20(31)19(30)18(29)15(7-24)34-22/h1-5,15,18-20,22-27,29-31H,6-7H2/t15-,18-,19+,20-,22-/m1/s1	C22H22O12	XTPXAOSAGWJNDB-VQIXPAPJSA-N	4-[5,7-dihydroxy-3-(hydroxymethyl)-4-oxo-4H-chromen-2-yl]-2-hydroxyphenyl beta-D-glucopyranoside		chebi:22798		pmid	21401115;	;formula	C22H22O12;	;reaxys	15769003
chebi:87093				7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonate		InChI=1S/C16H12N2O7S2/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11/h1-9,19H,(H,20,21,22)(H,23,24,25)/p-2/b18-17+	C16H10N2O7S2	Oc1ccc2cc(cc(c2c1\\N=N\\c1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O	7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonate	406.39100	MPVDXIMFBOLMNW-ISLYRVAYSA-L		chebi:33554		formula	C16H10N2O7S2
chebi:2985				Balfourodine		COc1cccc2c1n(C)c1O[C@H](Cc1c2=O)C(C)(C)O	Balfourodine	InChI=1S/C16H19NO4/c1-16(2,19)12-8-10-14(18)9-6-5-7-11(20-4)13(9)17(3)15(10)21-12/h5-7,12,19H,8H2,1-4H3/t12-/m1/s1	289.327	C16H19NO4	VPNKCPHNFBSHAP-GFCCVEGCSA-N				cas	484-61-7;	;kegg	C10647;	;knapsack	C00002140;	;formula	C16H19NO4
chebi:60731				2-thiouridine		GJTBSTBJLVYKAU-XVFCMESISA-N	260.26700	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=S	C9H12N2O5S	1-(beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one	s2u	InChI=1S/C9H12N2O5S/c12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,17)/t4-,6-,7-,8-/m1/s1	1-beta-D-ribofuranosyl-2-thiouracil		chebi:26978		reaxys	28752;	;formula	C9H12N2O5S;	;metacyc	2-THIOURIDINE
chebi:76343				4-acetylaminofluorene		N-fluoren-4-ylacetamide	N-(9H-fluoren-4-yl)acetamide	4AAF	4-fluorenylacetamide	C15H13NO	N-9H-fluoren-4-ylacetamide	223.26980	InChI=1S/C15H13NO/c1-10(17)16-14-8-4-6-12-9-11-5-2-3-7-13(11)15(12)14/h2-8H,9H2,1H3,(H,16,17)	4-AAF	PHPWISAFHNEMSR-UHFFFAOYSA-N	4-Acetylaminofluoren	CC(=O)Nc1cccc2Cc3ccccc3-c12	N-4-fluorenylacetamide		chebi:22160		cas	28322-02-3;	;pmid	2417700	3785275	7508825	2366818;	;formula	C15H13NO;	;reaxys	2975269
chebi:55446				6-O-\{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl\}-L-gulonic acid		InChI=1S/C21H20O14S/c22-11(17(24)19(26)20(27)21(28)29)8-34-14-6-5-13-15(18(14)25)16(23)10(7-33-13)9-3-1-2-4-12(9)35-36(30,31)32/h1-7,11,17,19-20,22,24-27H,8H2,(H,28,29)(H,30,31,32)/t11-,17+,19-,20-/m0/s1	O[C@@H](COc1ccc2occ(-c3ccccc3OS(O)(=O)=O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O	ADXDKVCSBABQQD-BHJHUSPKSA-N	528.44000	PjCHO acid	6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid	C21H20O14S	PjCHO		chebi:33840		pmid	10741415;	;formula	C21H20O14S
chebi:34438				4-n-Heptylphenol		p-Heptylphenol	CCCCCCCc1ccc(O)cc1	InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3	4-n-Heptylphenol	KNDDEFBFJLKPFE-UHFFFAOYSA-N	192.298	C13H20O	p-Hydroxyheptylbenzene				cas	1987-50-4;	;pdbechem	EPT;	;kegg	C14698;	;formula	C13H20O
chebi:17261		chebi:691	chebi:21835	chebi:7385	chebi:11206	chebi:19031	chebi:12641		N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine		335.31056	beta-N-acetylglucosaminyl-L-asparagine	YTTRPBWEMMPYSW-HRRFRDKFSA-N	AADG	InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1	C12H21N3O8	N4-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine	N-Acetylglucosaminylasparagine	2-acetamido-N(1)-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine	1-beta-Aspartyl-N-acetyl-D-glucosaminylamine	N(4)-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-L-asparagine	2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-D-glucopyranosylamine	N4-(Acetyl-beta-D-glucosaminyl)asparagine	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O	2-acetamido-N-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine	2-Acetamido-1-(beta-L-aspartamido)-1,2-dideoxy-beta-D-glucose		chebi:21836		cas	2776-93-4;	;kegg	C04540;	;formula	C12H21N3O8
chebi:110786				(5S,6S,9S)-14-[[anilino(oxo)methyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		AHCGLCWYVPJPSC-LZJCXSABSA-N	C30H38N6O6	578.660	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C	InChI=1S/C30H38N6O6/c1-18-15-36(30(39)33-27-20(3)34-42-21(27)4)19(2)17-41-25-14-23(32-29(38)31-22-10-8-7-9-11-22)12-13-24(25)28(37)35(5)16-26(18)40-6/h7-14,18-19,26H,15-17H2,1-6H3,(H,33,39)(H2,31,32,38)/t18-,19-,26+/m0/s1		chebi:24995		lincs	LSM-22230;	;formula	C30H38N6O6
chebi:100364				LSM-11739		CN1[C@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)C(=O)N(C)C)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCC(F)(F)F	C24H27F3N4O4	InChI=1S/C24H27F3N4O4/c1-29(2)22(34)14-6-4-5-13(9-14)15-7-8-17-20-19(21(33)28-12-24(25,26)27)16(11-32)18(30(20)3)10-31(17)23(15)35/h4-9,16,18-20,32H,10-12H2,1-3H3,(H,28,33)/t16-,18-,19+,20+/m0/s1	492.492	KOJKRQVKKNDDMT-IJXRJRJASA-N				lincs	LSM-11739;	;formula	C24H27F3N4O4
chebi:51457				cyclopropanecarboxamide		cyclopropylcarboxamide	cyclopropyl carboxamide	InChI=1S/C4H7NO/c5-4(6)3-1-2-3/h3H,1-2H2,(H2,5,6)	AIMMVWOEOZMVMS-UHFFFAOYSA-N	85.10452	carbamoylcyclopropane	C4H7NO	NC(=O)C1CC1	cyclopropanecarboxamide		chebi:51456		beilstein	1924346;	;cas	6228-73-5;	;formula	C4H7NO
chebi:74941				1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate(2-)		1-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate	1-C20:4(omega-6)-2-C18:1(omega-9)-phosphatidate(2-)	1-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate(2-)	720.95550	WPZWVFHOVBEOOI-RQOUDQJUSA-L	InChI=1S/C41H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,39H,3-10,12,14-16,20,24-26,28,30-38H2,1-2H3,(H2,44,45,46)/p-2/b13-11-,19-17-,21-18-,23-22-,29-27-/t39-/m1/s1	1-(5Z,8Z,11Z,14Z)-icosatetraenoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate(2-)	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC)COP([O-])([O-])=O	C41H69O8P		chebi:74917		formula	C41H69O8P
chebi:128479				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(phenylmethyl)acetamide		439.505	C24H29N3O5	InChI=1S/C24H29N3O5/c28-19-14-27(24(30)18-7-4-10-25-13-18)21-9-8-20(32-22(21)16-31-15-19)11-23(29)26-12-17-5-2-1-3-6-17/h1-7,10,13,19-22,28H,8-9,11-12,14-16H2,(H,26,29)/t19-,20+,21-,22+/m1/s1	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CN=CC=C3)O)O[C@@H]1CC(=O)NCC4=CC=CC=C4	WQKQNFNIYIMODF-MBDNFAEBSA-N		chebi:26420	chebi:33859		lincs	LSM-40033;	;formula	C24H29N3O5
chebi:91989				N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-piperidinecarboxamide		InChI=1S/C26H36N2O5/c1-27(14-12-19-8-10-22(30-2)24(15-19)32-4)26(29)21-7-6-13-28(18-21)17-20-9-11-23(31-3)25(16-20)33-5/h8-11,15-16,21H,6-7,12-14,17-18H2,1-5H3	456.575	C26H36N2O5	CN(CCC1=CC(=C(C=C1)OC)OC)C(=O)C2CCCN(C2)CC3=CC(=C(C=C3)OC)OC	XJJDWEDQSMGTCV-UHFFFAOYSA-N				lincs	LSM-1958;	;formula	C26H36N2O5
chebi:27510		chebi:27188	chebi:27187	chebi:9858		umbelliferone		ORHBXUUXSCNDEV-UHFFFAOYSA-N	InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H	7-hydroxy-2H-chromen-2-one	skimmetin	Umbelliferone	162.14210	7-hydroxy-2H-1-benzopyran-2-one	C9H6O3	hydrangin	beta-umbelliferone	7-Hydroxycoumarin	Oc1ccc2ccc(=O)oc2c1				beilstein	127683;	;lincs	LSM-3960;	;kegg	C09315;	;formula	C9H6O3;	;gmelin	1220112;	;cas	93-35-6;	;knapsack	C00002503
chebi:90380				alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer		IV3Gal-nLc4Cer	968.860	[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)OC[C@@H]([C@@H](*)O)NC(=O)*)O)O)O)NC(=O)C)O	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	C36H60N2O28R2		chebi:23073		pmid	564898	12626397;	;formula	C36H60N2O28R2
chebi:37927				5alpha-androst-16-ene		[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)C=CC[C@@]3([H])[C@]1([H])CC2	258.44150	C19H30	InChI=1S/C19H30/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h5,11,14-17H,3-4,6-10,12-13H2,1-2H3/t14-,15+,16+,17+,18+,19+/m1/s1	NXQOQNROJJFYCJ-UGCZWRCOSA-N		chebi:37925		beilstein	2557906;	;formula	C19H30
chebi:28552		chebi:10271	chebi:22414		alpha-D-ribulose		InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5+/m1/s1	alpha-D-erythro-pent-2-ulofuranose	150.12990	alpha-D-Ribulose	OC[C@]1(O)OC[C@@H](O)[C@H]1O	C5H10O5	LQXVFWRQNMEDEE-WDCZJNDASA-N		chebi:17173		cas	131064-69-2;	;kegg	C08354;	;knapsack	C00001131;	;formula	C5H10O5;	;reaxys	4349808
chebi:123867				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		C28H43N5O5S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	ADGXMFNBEDKQBJ-SWYRRKHMSA-N	InChI=1S/C28H43N5O5S/c1-20-14-33(21(2)18-34)28(35)13-23-12-24(30-39(36,37)27-17-32(4)19-29-27)10-11-25(23)38-26(20)16-31(3)15-22-8-6-5-7-9-22/h10-12,17,19-22,26,30,34H,5-9,13-16,18H2,1-4H3/t20-,21+,26+/m1/s1	561.739		chebi:35358		lincs	LSM-35309;	;formula	C28H43N5O5S
chebi:92170				N-(2-hydroxyethyl)eicosa-5,8,11-trienamide		C22H39NO2	InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h9-10,12-13,15-16,24H,2-8,11,14,17-21H2,1H3,(H,23,25)	CCCCCCCCC=CCC=CCC=CCCCC(=O)NCCO	349.551	YKGQBEGMUSSPFY-UHFFFAOYSA-N		chebi:52640		lincs	LSM-2200;	;formula	C22H39NO2
chebi:113439				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide		InChI=1S/C23H35N5O5S/c1-17-7-5-8-21(11-17)34(31,32)26(4)14-22-18(2)13-27(19(3)15-29)23(30)9-6-10-28-20(16-33-22)12-24-25-28/h5,7-8,11-12,18-19,22,29H,6,9-10,13-16H2,1-4H3/t18-,19+,22-/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)[C@H](C)CO	C23H35N5O5S	GSLUEEWCAUTOBV-JQVVWYNYSA-N	493.621		chebi:24995		lincs	LSM-24849;	;formula	C23H35N5O5S
chebi:85077				isomyristoyl-CoA		InChI=1S/C35H62N7O17P3S/c1-23(2)13-11-9-7-5-6-8-10-12-14-26(44)63-18-17-37-25(43)15-16-38-33(47)30(46)35(3,4)20-56-62(53,54)59-61(51,52)55-19-24-29(58-60(48,49)50)28(45)34(57-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,45-46H,5-20H2,1-4H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1	12-methyltridecanoyl-CoA	isotetradecanoyl-CoA	isomyristoyl-coenzyme A	AIBXWGHBFFDDCX-QSGBVPJFSA-N	C35H62N7O17P3S	isotetradecanoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(12-methyltridecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}	977.89000	CC(C)CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	12-methyltridecanoyl-coenzyme A		chebi:33184	chebi:85348	chebi:25271		formula	C35H62N7O17P3S
chebi:83270				(S)-oxathiapiprolin		Cc1cc(nn1CC(=O)N1CCC(CC1)c1nc(cs1)C1=NO[C@@H](C1)c1c(F)cccc1F)C(F)(F)F	IAQLCKZJGNTRDO-IBGZPJMESA-N	539.52100	1-(4-{4-[(5S)-5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone	C24H22F5N5O2S	InChI=1S/C24H22F5N5O2S/c1-13-9-20(24(27,28)29)31-34(13)11-21(35)33-7-5-14(6-8-33)23-30-18(12-37-23)17-10-19(36-32-17)22-15(25)3-2-4-16(22)26/h2-4,9,12,14,19H,5-8,10-11H2,1H3/t19-/m0/s1		chebi:83271		formula	C24H22F5N5O2S
chebi:4710				doxepin		279.37618	Doxepin	3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine	C19H21NO	3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine	[H]C(CCN(C)C)=C1c2ccccc2COc2ccccc12	InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3	ODQWQRRAPPTVAG-UHFFFAOYSA-N				wikipedia	Doxepin;	;beilstein	1348849;	;lincs	LSM-2803;	;kegg	D07875	C06971;	;hmdb	HMDB15273;	;formula	C19H21NO;	;cas	1668-19-5;	;drugbank	DB01142;	;pmid	19357442	15014590;	;reaxys	1348849
chebi:89138				PI(20:3(8Z,11Z,14Z)/18:0)		CTHODJWPFIBECC-FRWZOJKRSA-N	Phosphatidylinositol(20:3/18:0)	PIno(20:3/18:0)	PI(20:3w6/18:0)	PI(20:3n6/18:0)	Phosphatidylinositol(38:3)	PIno(20:3w6/18:0)	1-Homo-g-linolenoyl-2-stearoyl-sn-glycero-3-phosphoinositol	PIno(20:3n6/18:0)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O	PIno(38:3)	Phosphatidylinositol(20:3n6/18:0)	[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	C47H85O13P	PI(20:3/18:0)	InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,39,42-47,50-54H,3-10,12,14-16,18,20-21,24-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,23-22-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	Phosphatidylinositol(20:3w6/18:0)	1-Homo-gamma-linolenoyl-2-stearoyl-sn-glycero-3-phosphoinositol	1-(8Z,11Z,14Z-Eicosatrienoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	PI(38:3)	889.146		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09887;	;metacyc	Phosphatidylinositols;	;formula	C47H85O13P;	;pmid	20671299
chebi:127940				[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone		C25H23FN2O2	C1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=CC=C4)CO)C(=O)C5=CC(=CC=C5)F	WUFOPPOKIVHBCP-ZTCOLXNVSA-N	402.462	InChI=1S/C25H23FN2O2/c26-19-8-4-7-18(13-19)25(30)28-12-11-20-23(15-29)27-22-10-9-17(14-21(22)24(20)28)16-5-2-1-3-6-16/h1-10,13-14,20,23-24,27,29H,11-12,15H2/t20-,23+,24-/m0/s1				lincs	LSM-39496;	;formula	C25H23FN2O2
chebi:28324		chebi:714	chebi:19124		11-deoxycortisol		cortodoxone	11-deoxycortisol	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO	17,21-dihydroxypregn-4-ene-3,20-dione	WHBHBVVOGNECLV-OBQKJFGGSA-N	C21H30O4	11-Deoxycortisol	11-desoxy-17-hydroxycorticosterone	InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1	Cortodoxone	346.46050		chebi:23618		wikipedia	Cortexolone;	;cas	152-58-9;	;kegg	C05488	D03595;	;hmdb	HMDB00015;	;formula	C21H30O4;	;lipid_maps_instance	LMST02030086;	;beilstein	2511358;	;reaxys	2511358;	;pmid	18958601	24863084
chebi:133792				erythronate		erythronates	erythronate anion	erythronate anions		chebi:36059		
chebi:113034				N-(1H-benzimidazol-2-yl)-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide		420.486	InChI=1S/C22H20N4O3S/c1-15-10-12-17(13-11-15)26(2)30(28,29)18-7-5-6-16(14-18)21(27)25-22-23-19-8-3-4-9-20(19)24-22/h3-14H,1-2H3,(H2,23,24,25,27)	C22H20N4O3S	CC1=CC=C(C=C1)N(C)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=NC4=CC=CC=C4N3	HRQSEAGYSZHRRG-UHFFFAOYSA-N		chebi:35358		lincs	LSM-24444;	;formula	C22H20N4O3S
chebi:98744				(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		552.609	InChI=1S/C23H35F3N4O6S/c1-6-9-27-22(32)30-11-15(2)20(35-5)12-29(4)21(31)18-8-7-17(10-19(18)36-13-16(30)3)28-37(33,34)14-23(24,25)26/h7-8,10,15-16,20,28H,6,9,11-14H2,1-5H3,(H,27,32)/t15-,16-,20+/m0/s1	CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)OC[C@@H]1C)C)OC)C	C23H35F3N4O6S	LVUSIZZVUUASSP-TWOQFEAHSA-N		chebi:24995		lincs	LSM-10123;	;formula	C23H35F3N4O6S
chebi:13790		chebi:7197	chebi:21605		N-acetylarylamine		N-arylacetamide	N-acetylarylamine	N-acetylarylamines		chebi:22160		formula	
chebi:63176				methyl 9-(alpha-D-galactosyloxy)nonanoate		methyl 9-(alpha-D-galactopyranosyloxy)nonanoate	9-(methoxycarbonyl)nonyl alpha-D-galactoside	ZJZBQHWSENWEMY-CHUNWDLHSA-N	InChI=1S/C16H30O8/c1-22-12(18)8-6-4-2-3-5-7-9-23-16-15(21)14(20)13(19)11(10-17)24-16/h11,13-17,19-21H,2-10H2,1H3/t11-,13+,14+,15-,16+/m1/s1	COC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	350.40460	C16H30O8		chebi:46953	chebi:25248		pmid	8154046;	;formula	C16H30O8;	;reaxys	5761129
chebi:84960				1,2-hexacosanediol		C26H54O2	398.70580	CCCCCCCCCCCCCCCCCCCCCCCCC(O)CO	IFWQSSUUCVSCSK-UHFFFAOYSA-N	InChI=1S/C26H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(28)25-27/h26-28H,2-25H2,1H3	hexacosane-1,2-diol	1,2-dihydroxyhexacosane				cas	97338-12-0;	;reaxys	2366706;	;formula	C26H54O2
chebi:66323				WF14865B		ANTVWDOUZRJATD-SRVKXCTJSA-N	367.40020	InChI=1S/C16H25N5O5/c1-8(2)6-10(21-14(23)11-12(26-11)15(24)25)13(22)18-5-3-4-9-7-19-16(17)20-9/h7-8,10-12H,3-6H2,1-2H3,(H,18,22)(H,21,23)(H,24,25)(H3,17,19,20)/t10-,11-,12-/m0/s1	4-[3-[N-[[(2S,3S)-3-trans-carboxyoxiran-2-yl]carbonyl]-L-leucyl]aminopropanyl]-1H-imidazol-2-yl amine	CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(O)=O)C(=O)NCCCc1c[nH]c(N)n1	(2S,3S)-3-{[(2S)-1-{[3-(2-amino-1H-imidazol-4-yl)propyl]amino}-4-methyl-1-oxopentan-2-yl]carbamoyl}oxirane-2-carboxylic acid	C16H25N5O5		chebi:35735	chebi:32955	chebi:25384		reaxys	8652401;	;formula	C16H25N5O5;	;pmid	10908107
chebi:15446		chebi:137	chebi:10805		[(1->4)-alpha-D-galacturonosyl]n		(1,4-alpha-D-Galacturonosyl)n	(1,4-alpha-D-Galacturonosyl)n+1	(C6H8O6)n.H2O	(1,4-alpha-D-galacturonosyl)n		chebi:37165		kegg	C00470	G10506;	;formula	(C6H8O6)n.H2O
chebi:58069				CDP(3-)		InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1	cytidine 5'-pyrophosphate(2-)	400.15260	C9H12N3O11P2	CDP	cytidine 5'-diphosphate	5'-O-[(phosphonatooxy)phosphinato]cytidine	ZWIADYZPOWUWEW-XVFCMESISA-K	cytidine 5'-pyrophosphate	CDP trianion	Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1	cytidine 5'-diphosphate(2-)				pmid	8632770	18433830;	;formula	C9H12N3O11P2;	;reaxys	4047405
chebi:3570				Chalcogran		InChI=1S/C9H16O2/c1-2-8-4-6-9(11-8)5-3-7-10-9/h8H,2-7H2,1H3/t8-,9+/m0/s1	Chalcogran	C9H16O2	DCWKALWZHORJAO-DTWKUNHWSA-N	156.222	CC[C@H]1CC[C@@]2(CCCO2)O1				cas	38401-84-2;	;kegg	C08471;	;knapsack	C00001303;	;formula	C9H16O2
chebi:78991				(2E,14R)-14-hydroxypentadec-2-enoic acid		256.38100	InChI=1S/C15H28O3/c1-14(16)12-10-8-6-4-2-3-5-7-9-11-13-15(17)18/h11,13-14,16H,2-10,12H2,1H3,(H,17,18)/b13-11+/t14-/m1/s1	(2E,14R)-14-hydroxypentadec-2-enoic acid	C15H28O3	CC(O)CCCCCCCCCC\\C=C\\C(O)=O	INEWUINFEYGSDK-YPDDLIOESA-N		chebi:15904	chebi:79020	chebi:78954	chebi:131869		formula	C15H28O3
chebi:92548				7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-5-heptenoic acid		C1[C@@H]([C@@H]([C@H]([C@@H]1O)C=C[C@H](COC2=CC=CC(=C2)C(F)(F)F)O)CC=CCCCC(=O)O)O	C23H29F3O6	458.469	InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)/t16-,18-,19-,20+,21-/m1/s1	WWSWYXNVCBLWNZ-LELZANKISA-N		chebi:26347		lincs	LSM-2684;	;formula	C23H29F3O6
chebi:74699				Met-Asp		CSCC[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O	MD	L-methionyl-L-aspartic acid	QTZXSYBVOSXBEJ-WDSKDSINSA-N	264.29900	L-Met-L-Asp	Methionyl-Aspartate	methionylaspartic acid	InChI=1S/C9H16N2O5S/c1-17-3-2-5(10)8(14)11-6(9(15)16)4-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)/t5-,6-/m0/s1	C9H16N2O5S		chebi:46761		hmdb	HMDB28969;	;reaxys	7030634;	;formula	C9H16N2O5S
chebi:119397				LSM-30846		454.560	CCOC(=O)N(C)C[C@H]1[C@H](CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO1)[C@@H](C)CO)C	C26H34N2O5	SVRUDDLQEWNAQN-JXQFQVJHSA-N	InChI=1S/C26H34N2O5/c1-5-32-26(31)27(4)15-24-18(2)14-28(19(3)16-29)25(30)23-13-9-8-12-22(23)21-11-7-6-10-20(21)17-33-24/h6-13,18-19,24,29H,5,14-17H2,1-4H3/t18-,19-,24-/m0/s1				lincs	LSM-30846;	;formula	C26H34N2O5
chebi:62674				alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp		1203.10450	C46H78N2O34	InChI=1S/C46H78N2O34/c1-10-21(56)27(62)31(66)43(70-10)79-36-20(48-13(4)55)42(80-37-24(59)15(6-50)74-45(33(37)68)77-34-17(8-52)72-40(69)30(65)29(34)64)76-18(9-53)35(36)78-46-39(82-44-32(67)28(63)22(57)11(2)71-44)38(25(60)16(7-51)75-46)81-41-19(47-12(3)54)26(61)23(58)14(5-49)73-41/h10-11,14-46,49-53,56-69H,5-9H2,1-4H3,(H,47,54)(H,48,55)/t10-,11-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25-,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39+,40?,41+,42-,43-,44-,45-,46-/m0/s1	UGVAELUUOPUPLC-NJJYVYPVSA-N	Blood group type 1 chain ALe(y)	Fucalpha1->2(GalNAcalpha1->3)Galbeta1->4(Fucalpha1->3)GlcNAcbeta1->3D-Galbeta1->4Glc	(Gal)2 (GalNAc)1 (Glc)1 (GlcNAc)1 (LFuc)2	alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc				kegg	G01936;	;pmid	2417620;	;formula	C46H78N2O34
chebi:27909		chebi:7920	chebi:25854		paraldehyde		InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3	Paraldehyde	CC1OC(C)OC(C)O1	paracetaldehyde	132.15768	acetaldehyde trimer	1,3,5-trimethyl-2,4,6-trioxane	paraacetaldehyde	2,4,6-trimethyl-1,3,5-trioxane	SQYNKIJPMDEDEG-UHFFFAOYSA-N	Paraldehyd	C6H12O3	Paral	2,4,6-trimethyl-s-trioxane		chebi:38044		wikipedia	Paraldehyde;	;cas	123-63-7;	;kegg	D00705	C07834;	;hmdb	HMDB32456;	;gmelin	26743;	;formula	C6H12O3;	;beilstein	80142;	;reaxys	80142;	;pmid	13340987	17364860	23118657	13265663	13226912
chebi:112972				3,4,5-trimethoxy-N-[[[oxo-[(1S,2S)-2-phenylcyclopropyl]methyl]hydrazo]-sulfanylidenemethyl]benzamide		QHSOQFZJNNJVSY-CABCVRRESA-N	429.491	InChI=1S/C21H23N3O5S/c1-27-16-9-13(10-17(28-2)18(16)29-3)19(25)22-21(30)24-23-20(26)15-11-14(15)12-7-5-4-6-8-12/h4-10,14-15H,11H2,1-3H3,(H,23,26)(H2,22,24,25,30)/t14-,15+/m1/s1	COC1=CC(=CC(=C1OC)OC)C(=O)NC(=S)NNC(=O)[C@H]2C[C@@H]2C3=CC=CC=C3	C21H23N3O5S		chebi:22723		lincs	LSM-24382;	;formula	C21H23N3O5S
chebi:30732				tetrakis(thiocyanato)ferrate(2-)		tetrakis(thiocyanato-kappaS)ferrate(2-)	N#CS[Fe--](SC#N)(SC#N)SC#N	DOFGCAZFAUDGLK-UHFFFAOYSA-J	InChI=1S/4CHNS.Fe/c4*2-1-3;/h4*3H;/q;;;;+2/p-4	tetrakis(thiocyanato)ferrate(II)	[Fe(SCN)4](2-)	288.17876	C4FeN4S4				gmelin	329970;	;formula	C4FeN4S4;	;molbase	330
chebi:84722				beta-D-galactosyl-N-eicosanoylsphingosine		InChI=1S/C44H85NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,37-39,41-44,46-47,49-51H,3-30,32,34-36H2,1-2H3,(H,45,48)/b33-31+/t37-,38+,39+,41-,42-,43+,44+/m0/s1	DFELABABMXOKTD-PWUIYKNCSA-N	C44H85NO8	N-[(2S,3R,4E)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]icosanamide	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	756.14760	GalCer(d18:1/20:0)	Galbeta-Cer(d18:1/20:0)		chebi:18390		formula	C44H85NO8;	;lipid_maps_instance	LMSP0501AC03
chebi:10028				WIN VI		WIN VI	WIN 52035	Cc1cc(CCCCCOc2ccc(cc2)C2=NCCO2)on1	C18H22N2O3	IWZDYGHUSXWPPM-UHFFFAOYSA-N	5-(5-(4-(4,5-Dihydro-2-oxazoly)phenoxy)pentyl)-3-methylisoxazole	InChI=1S/C18H22N2O3/c1-14-13-17(23-20-14)5-3-2-4-11-21-16-8-6-15(7-9-16)18-19-10-12-22-18/h6-9,13H,2-5,10-12H2,1H3	314.380		chebi:35618		pdbechem	W35;	;kegg	C06490;	;formula	C18H22N2O3
chebi:69398				Monanchocidin A, rel-		AGJOOKRGJXJXTE-SAAFPTPOSA-N	[O-]C(=O)C(F)(F)F.[H][C@@]12CC[C@@]3([H])[C@@H](C(=O)OC(CC)CCCCCCCCCCCCC[C@]4([H])O[C@](O)(CCN)[C@H](O)N(CCCN)C4=O)[C@@]4(CCC[C@H](C)O4)NC(N[C@@]4(CC[C@H](O4)\\C=C\\CC)C1)=[N+]23	973.21270	InChI=1S/C47H82N6O8.C2HF3O2/c1-4-6-21-37-26-28-45(60-37)33-35-24-25-38-40(46(27-18-20-34(3)59-46)51-44(50-45)53(35)38)42(55)58-36(5-2)22-16-14-12-10-8-7-9-11-13-15-17-23-39-41(54)52(32-19-30-48)43(56)47(57,61-39)29-31-49;3-2(4,5)1(6)7/h6,21,34-40,43,56-57H,4-5,7-20,22-33,48-49H2,1-3H3,(H,50,51);(H,6,7)/b21-6+;/t34-,35+,36?,37+,38-,39-,40-,43-,45+,46-,47+;/m0./s1	C49H83F3N6O10				pmid	21848268;	;formula	C49H83F3N6O10
chebi:90200				lissamine fast red		Disodium 5-((4-acetylamino-2-sulphophenyl)azo)-6-amino-4-hydroxynaphthalene-2-disulphonate	C.I. 17045	acid red 37	C12=CC(=CC(=C1C(=C(C=C2)N)N=NC=3C=CC(=CC3S([O-])(=O)=O)NC(=O)C)O)S([O-])(=O)=O.[Na+].[Na+]	C18H14N4Na2O8S2	disodium 5-[(4-acetamido-2-sulfonatophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate	YAGIKUGDXINHLL-UHFFFAOYSA-L	524.438	InChI=1S/C18H16N4O8S2.2Na/c1-9(23)20-11-3-5-14(16(7-11)32(28,29)30)21-22-18-13(19)4-2-10-6-12(31(25,26)27)8-15(24)17(10)18;;/h2-8,24H,19H2,1H3,(H,20,23)(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2				cas	6360-07-2;	;reaxys	4109680;	;formula	C18H14N4Na2O8S2;	;pmid	16300882	19634439
chebi:102708				N-[(2S,4aS,12aS)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide		CCWJWXJNOLFYBD-MDZVADFISA-N	607.621	InChI=1S/C33H32F3N3O5/c1-39-27-12-11-25(17-30(40)37-24-14-20-4-2-3-5-21(20)15-24)44-29(27)18-43-28-13-10-23(16-26(28)32(39)42)38-31(41)19-6-8-22(9-7-19)33(34,35)36/h2-10,13,16,24-25,27,29H,11-12,14-15,17-18H2,1H3,(H,37,40)(H,38,41)/t25-,27-,29+/m0/s1	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)C(F)(F)F)CC(=O)NC5CC6=CC=CC=C6C5	C33H32F3N3O5				lincs	LSM-14055;	;formula	C33H32F3N3O5
chebi:109253				4-morpholinyl-[4-[3-[4-(4-morpholinylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-piperidinyl]methanone		491.563	C1CN(CCC1C2=NC(=NO2)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4)C(=O)N5CCOCC5	RIUAUUUBLADUJT-UHFFFAOYSA-N	InChI=1S/C22H29N5O6S/c28-22(26-9-13-31-14-10-26)25-7-5-18(6-8-25)21-23-20(24-33-21)17-1-3-19(4-2-17)34(29,30)27-11-15-32-16-12-27/h1-4,18H,5-16H2	C22H29N5O6S				lincs	LSM-20650;	;formula	C22H29N5O6S
chebi:10117				Zinniol		Zinniol	COc1c(C)c(OCC=C(C)C)cc(CO)c1CO	DUMQPTRUYCCSEZ-UHFFFAOYSA-N	266.333	C15H22O4	InChI=1S/C15H22O4/c1-10(2)5-6-19-14-7-12(8-16)13(9-17)15(18-4)11(14)3/h5,7,16-17H,6,8-9H2,1-4H3		chebi:51683		cas	17811-28-8;	;kegg	C10840;	;knapsack	C00002684;	;formula	C15H22O4
chebi:8367				Prebetanin		C24H26N2O16S	InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)/t12-,14+,17-,18-,19+,20-,24-/m1/s1	OZXPZOHWSFDUDY-RYGANQNKSA-N	630.534	Prebetanin	O[C@@H]1[C@@H](COS([O-])(=O)=O)O[C@@H](Oc2cc3C[C@@H](C(O)=O)\\[N+](=C/C=C4C[C@@H](NC(=C\\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O)[C@H]1O				cas	13798-16-8;	;kegg	C08567;	;knapsack	C00001606;	;formula	C24H26N2O16S
chebi:4026				cyclophosphamide hydrate		1-Bis(2-chloroethyl)amino-1-oxo-2-aza-5-oxaphosphoridine monohydrate	2-(Di(2-chloroethyl)amino)-1-oxa-3-aza-2-phosphacyclohexane-2-oxide monohydrate	279.10100	Cyclophosphamide monohydrate	C7H17Cl2N2O3P	Cyclophosphamide hydrate	N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide hydrate	2-(Bis(2-chloroethyl)amino)-1-oxa-3-aza-2-phosphocyclohexane 2-oxide monohydrate	N,N-Bis(2-chloroethyl)tetrahydro-2H-1,3,2-oxaphosphorin-2-amine, 2-oxide monohydrate	N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide--water (1/1)	Cyclophosphamide	C7H15Cl2N2O2P.H2O	N,N-Bis(beta-chloroethyl)-N',O-trimethylenephosphoric acid ester diamide monohydrate	cyclophosphamide	Bis(2-chloroethyl)phosphoramide cyclic propanolamide ester monohydrate	PWOQRKCAHTVFLB-UHFFFAOYSA-N	InChI=1S/C7H15Cl2N2O2P.H2O/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;/h1-7H2,(H,10,12);1H2	O.ClCCN(CCCl)P1(=O)NCCCO1	(+-)-2-(Bis(2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorine 2-oxide monohydrate	(Bis(chloro-2-ethyl)amino)-2-tetrahydro-3,4,5,6-oxazaphosphorine-1,3,2-oxide-2 monohydrate				beilstein	8167897;	;cas	6055-19-2;	;kegg	D00287;	;formula	C7H15Cl2N2O2P.H2O	C7H17Cl2N2O3P;	;drugbank	DB00531
chebi:36003				decenoic acid		decenoic acid	10:1	decenoic acids	C10:1	C10H18O2		chebi:25413	chebi:59202	chebi:59554		pmid	4300983	16377902;	;formula	C10H18O2
chebi:89008				DG(20:0/18:3(6Z,9Z,12Z)/0:0)		Diacylglycerol(20:0/18:3)	DAG(20:0/18:3)	Diacylglycerol(20:0/18:3w6)	(2S)-3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl icosanoate	Diacylglycerol	Diglyceride	1-Arachidonyl-2-g-linolenoyl-sn-glycerol	647.025	DAG(20:0/18:3n6)	C41H74O5	DAG(20:0/18:3w6)	C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	DG(20:0/18:3w6)	1-Arachidonyl-2-gamma-linolenoyl-sn-glycerol	DAG(38:3)	PKDQCJOMOPLGHH-DPOQYFCMSA-N	Diacylglycerol(20:0/18:3n6)	InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,26,28,39,42H,3-11,13,15-17,19-20,22-25,27,29-38H2,1-2H3/b14-12-,21-18-,28-26-/t39-/m0/s1	DG(20:0/18:3n6)	Diacylglycerol(38:3)	DG(20:0/18:3)	DG(38:3)		chebi:18035		hmdb	HMDB07365;	;pmid	20671299;	;formula	C41H74O5
chebi:89550				5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide		414.361	(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{2-hydroxy-3-methoxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid	KPVLDYMZFUPBJG-VHXBZSDJSA-N	C=1(C=C(C=C(C1O)O[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)C(O)=O)CC3OC(CC3)=O)OC	C18H22O11	InChI=1S/C18H22O11/c1-26-9-5-7(4-8-2-3-11(19)27-8)6-10(12(9)20)28-18-15(23)13(21)14(22)16(29-18)17(24)25/h5-6,8,13-16,18,20-23H,2-4H2,1H3,(H,24,25)/t8?,13-,14-,15+,16-,18+/m1/s1		chebi:24302		hmdb	HMDB60028;	;pmid	22827565;	;formula	C18H22O11
chebi:115941				N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		InChI=1S/C24H37N3O5/c1-16-13-26(3)17(2)15-32-21-7-6-19(25-23(28)18-8-10-31-11-9-18)12-20(21)24(29)27(4)14-22(16)30-5/h6-7,12,16-18,22H,8-11,13-15H2,1-5H3,(H,25,28)/t16-,17+,22+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C	C24H37N3O5	YTFMHZRWJRHUBM-GSHUGGBRSA-N	447.569		chebi:24995		lincs	LSM-27398;	;formula	C24H37N3O5
chebi:17251		chebi:7975	chebi:58076	chebi:14747	chebi:25885		pentalenene		(1R,3aS,5aS,8aR)-1,2,3,3a,5a,6,7,8-octahydro-1,4,7,7-tetramethylcyclopenta[c]pentalene	204.35110	(1R,3aS,5aS,8aR)-1,4,7,7-tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene	(1alpha,3a alpha,5a beta,8aR*)-1,2,3,3a,5a,6,7,8-octahydro-1,4,7,7-tetramethylcyclopenta(c)pentalene	(+)-pentalenene	[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(C)=C2	YGIVIHRLDOVJLL-GUIRCDHDSA-N	Pentalenene	pentalenene	InChI=1S/C15H24/c1-10-7-12-8-14(3,4)9-15(12)11(2)5-6-13(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15-/m1/s1	C15H24				cas	73306-73-7;	;kegg	C01841;	;knapsack	C00021799;	;formula	C15H24;	;reaxys	3603613
chebi:62921				(S,S,S)-nicotianamine monoanion		C12H20N3O6	(2S)-1-[(3S)-3-{[(3S)-3-amino-3-carboxylatopropyl]amino}-3-carboxylatopropyl]azetidine-2-carboxylate	302.30370	(2S)-1-[(3S)-3-{[(3S)-3-azaniumyl-3-carboxylatopropyl]amino}-3-carboxylatopropyl]azetidinium-2-carboxylate	InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1	[NH3+][C@@H](CCN[C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O	KRGPXXHMOXVMMM-CIUDSAMLSA-M	(2S)-1-[(3S)-3-{[(3S)-3-ammonio-3-carboxylatopropyl]amino}-3-carboxylatopropyl]azetidinium-2-carboxylate		chebi:36299		metacyc	CPD-463;	;formula	C12H20N3O6
chebi:101941				N-[(4R,7R,8S)-5-(4-chlorophenyl)sulfonyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		IYBICYHBWQURDQ-SEXOINJZSA-N	InChI=1S/C29H38ClN3O7S/c1-19-16-33(41(36,37)24-8-5-22(30)6-9-24)20(2)18-40-26-10-7-23(31-28(34)21-11-13-39-14-12-21)15-25(26)29(35)32(3)17-27(19)38-4/h5-10,15,19-21,27H,11-14,16-18H2,1-4H3,(H,31,34)/t19-,20-,27-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=C(C=C4)Cl	608.148	C29H38ClN3O7S		chebi:24995		lincs	LSM-13302;	;formula	C29H38ClN3O7S
chebi:83186				beta-D-glucosyl-(1<->1')-N-acylhexadecasphingosine		C23H42NO8R	GlcCer(d16:1(4E))	beta-D-glucosyl-(1<->1')-N-acylhexadecasphing-4-enine	CCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O		chebi:83264		pmid	23260625;	;formula	C23H42NO8R
chebi:59124				thiosalicylic acid		o-Thiosalicylic acid	o-Benzoic acid thiol	o-Mercaptobenzoic acid	2-sulfanylbenzoic acid	C7H6O2S	2-Sulfanylbenzoic acid	OC(=O)c1ccccc1S	o-Sulfhydrylbenzoic acid	o-Carboxythiophenol	2-Carboxythiophenol	Thiophenol-2-carboxylic acid	154.18600	o-Mercaptobenzoesaeure	2-Mercaptobenzoic acid	InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)	NBOMNTLFRHMDEZ-UHFFFAOYSA-N	2-Thiosalicylic acid		chebi:59126		wikipedia	Thiosalicylic_acid;	;beilstein	508507;	;pdbechem	JKE;	;kegg	D08586;	;gmelin	3838;	;formula	C7H6O2S;	;cas	147-93-3;	;patent	DE205450	DE189200;	;pmid	23934301	1650428	24369647	24728505;	;reaxys	508507
chebi:80461				beta-Isorenieratene		532.84090	InChI=1S/C40H52/c1-30(18-13-20-32(3)23-27-38-35(6)26-25-34(5)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-36(7)22-15-29-40(39,9)10/h11-14,16-21,23-28H,15,22,29H2,1-10H3/b12-11+,18-13+,19-14+,27-23+,28-24+,30-16+,31-17+,32-20+,33-21+	NMMZEYGYFYIADS-FOHJNKRASA-N	C40H52	CC(\\C=C\\C=C(C)\\C=C\\c1c(C)ccc(C)c1C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C				kegg	C16340;	;knapsack	C00022804;	;formula	C40H52
chebi:8082				phenyl acetate		Acetylphenol	InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3	Phenyl acetate	Acetic acid,phenyl ester	C8H8O2	phenyl acetate	CC(=O)Oc1ccccc1	IPBVNPXQWQGGJP-UHFFFAOYSA-N	Phenol acetate	136.14792		chebi:47622		wikipedia	Phenyl_acetate;	;cas	122-79-2;	;kegg	C00548	C15583;	;formula	C8H8O2;	;beilstein	636458;	;pmid	11121229;	;reaxys	636458
chebi:49266				(R)-beta-bisabolene		[H][C@]1(CCC(C)=CC1)C(=C)CCC=C(C)C	(1R)-bisabola-4,7(11),10(15)-triene	XZRVRYFILCSYSP-HNNXBMFYSA-N	(4R)-1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene	InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1	C15H24	204.35106		chebi:49249		beilstein	2501618;	;formula	C15H24
chebi:104987				4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl(3,4-dihydro-2H-quinolin-1-yl)methanone		C21H18N2O2	330.381	InChI=1S/C21H18N2O2/c24-21(23-13-5-8-15-7-2-4-10-18(15)23)19-17-12-11-14-6-1-3-9-16(14)20(17)25-22-19/h1-4,6-7,9-10H,5,8,11-13H2	C1CC2=CC=CC=C2N(C1)C(=O)C3=NOC4=C3CCC5=CC=CC=C54	LGFUURIRYOCCRM-UHFFFAOYSA-N				lincs	LSM-16350;	;formula	C21H18N2O2
chebi:129554				(2-fluorophenyl)-[(1R)-1-(hydroxymethyl)-7-methoxy-2-methyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		CN1CC2(CCN(CC2)C(=O)C3=CC=CC=C3F)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC	KJWDLSLNDXZUDM-NRFANRHFSA-N	437.507	InChI=1S/C25H28FN3O3/c1-28-15-25(9-11-29(12-10-25)24(31)17-5-3-4-6-19(17)26)22-18-8-7-16(32-2)13-20(18)27-23(22)21(28)14-30/h3-8,13,21,27,30H,9-12,14-15H2,1-2H3/t21-/m0/s1	C25H28FN3O3				lincs	LSM-41105;	;formula	C25H28FN3O3
chebi:20469				4-phenanthrol		4-Hydroxyphenanthrene	194.22860	phenanthren-4-ol	InChI=1S/C14H10O/c15-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9,15H	Oc1cccc2ccc3ccccc3c12	4-Phenanthrenol	C14H10O	SIMYIUXARJLHEA-UHFFFAOYSA-N		chebi:25962		cas	7651-86-7;	;um-bbd_compid	c0493;	;formula	C14H10O
chebi:34194				2,2',3,3',4',5,5'-heptachloro-4-biphenylol		NMAGXCAAKZMNOI-UHFFFAOYSA-N	InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)10(18)9(5)17)4-2-6(14)12(20)11(19)8(4)16/h1-2,20H	C12H3Cl7O	Oc1c(Cl)cc(c(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl	2,2',3,3',4',5,5'-heptachloro-4-biphenylol	411.323		chebi:26888	chebi:27096		cas	158076-64-3;	;kegg	C14726;	;formula	C12H3Cl7O
chebi:35618				aromatic ether				chebi:25698		formula	
chebi:69783				shizukaol B		C40H44O13	732.76960	[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\\C(=C(\\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\\C(C)=C\\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O	Methyl (2Z)-2-[(1S,13E,18S,19S,21R,22S,23S,26S,28R,29S,30R,33R,36R)-18,30-dihydroxy-14,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.1[25,29].0[1,2]3.0[4,34].0[19,21].0[22, 36].0[26,28].0[33,37]]heptatriaconta-4(34),13,25(37)-trien-32-ylidene]propanoate	InChI=1S/C40H44O13/c1-16-8-9-50-27(41)6-7-28(42)51-14-20-22-13-25-37(3,23-12-24(23)39(25,48)15-52-34(16)45)26-11-19-18-10-21(18)38(4)30(19)31(40(22,26)53-36(20)47)29(32(43)33(38)44)17(2)35(46)49-5/h8,18,21,23-26,31,33,44,48H,6-7,9-15H2,1-5H3/b16-8+,29-17-/t18-,21-,23-,24+,25-,26+,31+,33+,37+,38+,39+,40+/m1/s1	NCEFZVURTXZBJM-CLPLISGISA-N				pmid	21650224;	;formula	C40H44O13
chebi:67078				Delta(9)-tetrahydrocannabinolic acid		(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-2-carboxylic acid	delta(9)-Tetrahydrocannabinolic acid	C22H30O4	InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/t15-,16-/m1/s1	358.47120	9-Carboxy-thc	[H][C@@]12CCC(C)=C[C@@]1([H])c1c(O)c(C(O)=O)c(CCCCC)cc1OC2(C)C	9-Carboxy-delta(9)-thc	UCONUSSAWGCZMV-HZPDHXFCSA-N		chebi:35868		cas	23978-85-0;	;metacyc	CPD-7169;	;reaxys	1397267;	;formula	C22H30O4;	;pmid	16511162	15190053
chebi:110892				N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		InChI=1S/C30H49N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22-,23+,28+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C	531.728	VTJNXDUZLOWMHH-HIAVRWOZSA-N	C30H49N3O5		chebi:24995		lincs	LSM-22336;	;formula	C30H49N3O5
chebi:35581				indole		indole	C8H7N				wikipedia	Indole;	;hmdb	HMDB00738;	;pmid	24563545	24695245;	;formula	C8H7N
chebi:75016				Val-Phe		InChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1	N-Valylphenylalanine	L-valyl-L-phenylalanine	C14H20N2O3	264.32020	GJNDXQBALKCYSZ-RYUDHWBXSA-N	CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O	VF	L-Val-L-Phe		chebi:46761		cas	75946-40-6;	;reaxys	2946090;	;formula	C14H20N2O3
chebi:67580				purginoside II		InChI=1S/C71H114O26/c1-8-11-14-15-17-21-30-37-50(75)93-66-65(97-67-56(81)54(79)53(78)47(40-72)89-67)61(95-68-58(83)62(91-51(76)39-38-45-31-26-23-27-32-45)60(43(6)85-68)90-48(73)35-25-13-10-3)44(7)87-71(66)94-59-42(5)86-70-64(57(59)82)92-49(74)36-29-22-19-16-18-20-28-34-46(33-24-12-9-2)88-69-63(96-70)55(80)52(77)41(4)84-69/h23,26-27,31-32,38-39,41-44,46-47,52-72,77-83H,8-22,24-25,28-30,33-37,40H2,1-7H3/b39-38+/t41-,42+,43+,44+,46+,47-,52+,53-,54+,55+,56-,57-,58-,59+,60+,61+,62+,63-,64-,65-,66-,67+,68+,69+,70+,71+/m1/s1	[H][C@]1(O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](OC(=O)\\C=C\\c2ccccc2)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@H]2[C@H](C)O[C@@]3([H])O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]3[C@@H]2O)[C@H](OC(=O)CCCCCCCCC)[C@@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1383.64930	MGJQNRHGDBVBKJ-KJRQEDIZSA-N	C71H114O26		chebi:87656		pmid	21446661;	;formula	C71H114O26
chebi:76370				5'-IAAGCm(1)IUp-3'		MXYVNLIQIMNUFV-DNBRIEETSA-N	IpApApGpCpm(1)IpUp	InChI=1S/C69H85N28O49P7/c1-90-16-85-55-35(59(90)109)84-21-96(55)65-41(105)48(145-149(117,118)127-7-23-44(140-147(112,113)114)37(101)60(134-23)92-5-3-30(99)87-69(92)111)27(138-65)11-130-150(119,120)142-45-24(135-61(38(45)102)91-4-2-29(70)86-68(91)110)8-129-151(121,122)146-49-28(139-66(42(49)106)97-20-83-34-56(97)88-67(73)89-58(34)108)12-132-153(125,126)144-47-26(137-64(40(47)104)94-18-81-32-51(72)75-14-77-53(32)94)10-131-152(123,124)143-46-25(136-63(39(46)103)93-17-80-31-50(71)74-13-76-52(31)93)9-128-148(115,116)141-43-22(6-98)133-62(36(43)100)95-19-82-33-54(95)78-15-79-57(33)107/h2-5,13-28,36-49,60-66,98,100-106H,6-12H2,1H3,(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H2,70,86,110)(H2,71,74,76)(H2,72,75,77)(H,78,79,107)(H,87,99,111)(H2,112,113,114)(H3,73,88,89,108)/t22-,23-,24-,25-,26-,27-,28-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,60-,61-,62-,63-,64-,65-,66-/m1/s1	C69H85N28O49P7	I-A-A-G-C-m(1)I-Up	2307.38770	IAAGCm(1)IUp	Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](CO)O[C@H]([C@@H]6O)n6cnc7c(O)ncnc67)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2ccc(=O)[nH]c2=O)[C@H]1O				pmid	10411130;	;formula	C69H85N28O49P7
chebi:118123				3-chloro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]benzenesulfonamide		C21H24ClN5O4S	KSHGYKMGUCEKKM-LDQXTDLNSA-N	InChI=1S/C21H24ClN5O4S/c22-15-4-3-5-17(12-15)32(29,30)25-19-8-7-16(31-21(19)14-28)9-11-27-13-20(24-26-27)18-6-1-2-10-23-18/h1-6,10,12-13,16,19,21,25,28H,7-9,11,14H2/t16-,19+,21+/m0/s1	477.966	C1C[C@H]([C@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=N3)CO)NS(=O)(=O)C4=CC(=CC=C4)Cl				lincs	LSM-29572;	;formula	C21H24ClN5O4S
chebi:125838				4-chloro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		InChI=1S/C36H48ClN3O7S/c1-25-21-40(26(2)24-41)36(42)33-20-30(38-48(43,44)32-16-11-29(37)12-17-32)13-18-34(33)47-27(3)8-6-7-19-46-35(25)23-39(4)22-28-9-14-31(45-5)15-10-28/h9-18,20,25-27,35,38,41H,6-8,19,21-24H2,1-5H3/t25-,26+,27+,35+/m1/s1	702.303	XCDXHIWIDBQVIT-PUNARZIMSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	C36H48ClN3O7S		chebi:24995		lincs	LSM-37405;	;formula	C36H48ClN3O7S
chebi:53111				3-acetyl-7-beta-D-glucopyranosyloxycoumarin		C17H18O9	366.31940	KYVGMGQCZKBVDT-OWVAZHOYSA-N	InChI=1S/C17H18O9/c1-7(19)10-4-8-2-3-9(5-11(8)25-16(10)23)24-17-15(22)14(21)13(20)12(6-18)26-17/h2-5,12-15,17-18,20-22H,6H2,1H3/t12-,13-,14+,15-,17-/m1/s1	3-acetyl-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside	CC(=O)c1cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2oc1=O		chebi:22798		beilstein	1268871;	;pmid	10771133	9540973;	;formula	C17H18O9;	;reaxys	1268871
chebi:70721				clethodim		2-[1-[[[(2E)-3-chloro-2-propen-1-yl]oxy]imino]propyl]-5-[2-(ethylthio)propyl]-3-hydroxy-2-cyclohexen-1-one	359.91100	C17H26ClNO3S	2-(N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl)-5-[2-(ethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one	SILSDTWXNBZOGF-JWGBMQLESA-N	InChI=1S/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14?	CCSC(C)CC1CC(=O)C(=C(O)C1)C(CC)=NOC\\C=C\\Cl		chebi:3992	chebi:36816	chebi:33823	chebi:67265	chebi:16385		cas	99129-21-2;	;patent	CN101575307	US6300281;	;kegg	C18609;	;pmid	20128587	11501920;	;formula	C17H26ClNO3S
chebi:83867				N-stearoyl-D-galactosylsphingosine		N-octadecanoyl-D-galactosylsphingosine	N-(octadecanoyl)-D-galactosyl-sphing-4-enine	C18 galactosylceramide	N-[(2S,3R,4E)-1-(D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadecanamide	C42H81NO8	YMYQEDCYNANIPI-PBLJWRMESA-N	D-galactosyl-N-octadecanoylsphing-4-enine	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	D-galactosyl-N-stearoylsphing-4-enine	728.09440	InChI=1S/C42H81NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/b31-29+/t35-,36+,37+,39-,40-,41+,42?/m0/s1		chebi:83866		formula	C42H81NO8
chebi:36042				icosa-5,9,11,14-tetraenoic acid		5,9,11,14-eicosatetraenoic acid	5,9,11,14-icosatetraenoic acids	AIFURHAYMCAHOM-UHFFFAOYSA-N	[H]C(CCCC(O)=O)=CCCC([H])=CC([H])=CCC([H])=CCCCCC	C18:4, n-6,9,11,15	5,9,11,14-icosatetraenoic acid	icosa-5,9,11,14-tetraenoic acids	5,9,11,14-eicosatetraenoic acids	icosa-5,9,11,14-tetraenoic acid	C20H32O2	5,9,11,14-18:4	304.46688	eicosa-5,9,11,14-tetraenoic acid	eicosa-5,9,11,14-tetraenoic acids	InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-12,15-16H,2-5,8,13-14,17-19H2,1H3,(H,21,22)		chebi:36033		formula	C20H32O2
chebi:93481				N-[3,5-dicyano-1-(4-methylphenyl)-6-oxo-4-phenyl-2-pyridinyl]acetamide		InChI=1S/C22H16N4O2/c1-14-8-10-17(11-9-14)26-21(25-15(2)27)18(12-23)20(19(13-24)22(26)28)16-6-4-3-5-7-16/h3-11H,1-2H3,(H,25,27)	368.389	CVYPURZTRLVZRF-UHFFFAOYSA-N	CC1=CC=C(C=C1)N2C(=C(C(=C(C2=O)C#N)C3=CC=CC=C3)C#N)NC(=O)C	C22H16N4O2				lincs	LSM-3897;	;formula	C22H16N4O2
chebi:89224				DG(18:1(9Z)/20:0/0:0)		Diacylglycerol	Diglyceride	Diacylglycerol(18:1n9/20:0)	O(C[C@](CO)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])C(CCCCCCC/C=C\\CCCCCCCC)=O	Diacylglycerol(18:1/20:0)	651.057	Diacylglycerol(38:1)	(2S)-1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl icosanoate	MRYGMFRXGCUEJC-WRDQRZSUSA-N	DG(18:1n9/20:0)	Diacylglycerol(18:1w9/20:0)	DAG(38:1)	DAG(18:1n9/20:0)	DG(18:1/20:0)	DG(38:1)	DAG(18:1w9/20:0)	DG(18:1w9/20:0)	1-Oleoyl-2-arachidonyl-sn-glycerol	C41H78O5	InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h18,21,39,42H,3-17,19-20,22-38H2,1-2H3/b21-18-/t39-/m0/s1	DAG(18:1/20:0)		chebi:18035		hmdb	HMDB07223;	;pmid	20671299;	;formula	C41H78O5;	;metacyc	DIACYLGLYCEROL
chebi:122865				N-[(1S,3R,4aR,9aS)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C1CC1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	LGHYMYOTKHNHQJ-YZBYQZESSA-N	InChI=1S/C24H27N3O5/c28-13-21-23-19(9-17(31-21)10-22(29)26-11-14-3-4-14)18-8-16(5-6-20(18)32-23)27-24(30)15-2-1-7-25-12-15/h1-2,5-8,12,14,17,19,21,23,28H,3-4,9-11,13H2,(H,26,29)(H,27,30)/t17-,19-,21+,23+/m1/s1	437.489	C24H27N3O5				lincs	LSM-34308;	;formula	C24H27N3O5
chebi:66450				Scutebarbatine J(rel)		QKISVSHUNJJKNY-CZIZJKDCSA-N	InChI=1S/C30H41NO8/c1-5-34-25-14-21-13-23(38-27(21)39-25)28(4)18(2)12-24(37-26(33)20-8-7-11-31-15-20)30(17-35-19(3)32)22(28)9-6-10-29(30)16-36-29/h7-8,11,15,18,21-25,27H,5-6,9-10,12-14,16-17H2,1-4H3/t18-,21+,22-,23+,24+,25+,27-,28+,29+,30+/m1/s1	543.64840	C30H41NO8	[H][C@]12C[C@@H](OCC)O[C@@]1([H])O[C@@]([H])(C2)[C@@]1(C)[C@H](C)C[C@H](OC(=O)c2cccnc2)[C@]2(COC(C)=O)[C@]1([H])CCC[C@]21CO1		chebi:33859		pmid	18239311;	;formula	C30H41NO8
chebi:90449				L-hydroxyproline 2-naphthylamide		L-4-hydroxyproline beta-naphthylamide	C15H16N2O2	trans-4-hydroxy-L-proline beta-naphthylamide	InChI=1S/C15H16N2O2/c18-13-8-14(16-9-13)15(19)17-12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-14,16,18H,8-9H2,(H,17,19)/t13-,14+/m1/s1	RPDYJTXWIGUABB-KGLIPLIRSA-N	L-4-hydroxyproline 2-naphthylamide	256.300	N1[C@@H](C[C@H](C1)O)C(=O)NC=2C=CC3=C(C2)C=CC=C3	(4R)-4-hydroxy-N-naphthalen-2-yl-L-prolinamide	trans-4-hydroxy-L-proline 2-naphthylamide	L-hydroxyproline beta-naphthylamide		chebi:22475	chebi:88330		reaxys	21364;	;formula	C15H16N2O2
chebi:36226				beta-D-galactopyranosyl-(1->4)-D-galactopyranose		OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	C12H22O11	beta-D-galactosyl-(1->4)-D-galactose	GUBGYTABKSRVRQ-HEJLOQJISA-N	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11?,12+/m1/s1	beta-D-galactopyranosyl-(1->4)-D-galactopyranose	342.29650	beta-D-Galp-(1->4)-D-Galp	4-O-beta-D-galactopyranosyl-D-galactopyranose	Gal(beta1-4)Gal				beilstein	1292748;	;pmid	8529225	8180988	10988247	12694540;	;formula	C12H22O11;	;reaxys	1292748
chebi:127513				(6R,7S,8S)-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F	484.519	InChI=1S/C29H25FN2O4/c1-36-24-14-6-20(7-15-24)3-2-19-4-8-21(9-5-19)28-25-16-31(17-27(34)32(25)26(28)18-33)29(35)22-10-12-23(30)13-11-22/h4-15,25-26,28,33H,16-18H2,1H3/t25-,26+,28-/m0/s1	C29H25FN2O4	UHEZHVIWXIFSSE-REUBFRLUSA-N				lincs	LSM-39071;	;formula	C29H25FN2O4
chebi:87213				azocarmine G free acid		NWBXPDOXNZWLJI-GNVQSUKOSA-N	7-phenyl-5-[(4-sulfophenyl)imino]-5,7-dihydrobenzo[a]phenazine-3-sulfonic acid	OS(=O)(=O)c1ccc(cc1)\\N=c1\\cc2n(-c3ccccc3)c3ccccc3nc2c2ccc(cc12)S(O)(=O)=O	InChI=1S/C28H19N3O6S2/c32-38(33,34)20-12-10-18(11-13-20)29-25-17-27-28(22-15-14-21(16-23(22)25)39(35,36)37)30-24-8-4-5-9-26(24)31(27)19-6-2-1-3-7-19/h1-17H,(H,32,33,34)(H,35,36,37)/b29-25-	C28H19N3O6S2	557.59700		chebi:33555	chebi:24783		formula	C28H19N3O6S2
chebi:95374				(2R,3R,4S)-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]-2-azetidinecarbonitrile		365.494	C21H23N3OS	DBBLKINRPPNEJI-XUVXKRRUSA-N	CCC1=CN=C(S1)N2[C@@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C#CC(C)C)CO	InChI=1S/C21H23N3OS/c1-4-17-12-23-21(26-17)24-18(11-22)20(19(24)13-25)16-9-7-15(8-10-16)6-5-14(2)3/h7-10,12,14,18-20,25H,4,13H2,1-3H3/t18-,19+,20+/m0/s1				lincs	LSM-6753;	;formula	C21H23N3OS
chebi:37673		chebi:35913	chebi:22274		ajmalan		AJONLKUQHMDAFG-PAPVJSBLSA-N	C20H26N2	294.43392	[H][C@]12C[C@]3([H])N(C[C@H]1CC)[C@H]1C[C@@]4(CC21)c1ccccc1N(C)[C@@]34[H]	ajmalan	InChI=1S/C20H26N2/c1-3-12-11-22-17-8-13(12)14-9-20(10-18(14)22)15-6-4-5-7-16(15)21(2)19(17)20/h4-7,12-14,17-19H,3,8-11H2,1-2H3/t12-,13+,14?,17+,18+,19+,20+/m1/s1				beilstein	893162;	;formula	294.43392	C20H26N2
chebi:28045		chebi:37436	chebi:1244		(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid		Otmcpa	2-Oxo-delta(3)-4,5,5-trimethylcyclopentenylacetic acid	182.21640	C10H14O3	UJJNLVMCZZZXFW-UHFFFAOYSA-N	(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid	2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetic acid	CC1=CC(=O)C(CC(O)=O)C1(C)C	InChI=1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)		chebi:3992	chebi:35950		cas	1130-49-0;	;beilstein	3263762;	;kegg	C07159;	;reaxys	3263762;	;formula	C10H14O3	182.21640
chebi:97234				LSM-8613		InChI=1S/C25H31N3O5/c1-5-11-27-20-13-28-19(22(27)21(18(20)14-29)25(32)33-4)10-9-17(24(28)31)15-7-6-8-16(12-15)23(30)26(2)3/h6-10,12,18,20-22,29H,5,11,13-14H2,1-4H3/t18-,20-,21+,22+/m0/s1	C25H31N3O5	453.532	CCCN1[C@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)C(=O)N(C)C)[C@@H]1[C@@H]([C@H]2CO)C(=O)OC	JSPRJWABJIXCIR-VXSCBNMQSA-N				lincs	LSM-8613;	;formula	C25H31N3O5
chebi:57774				2-acetyllactate		InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1	2-hydroxy-2-methyl-3-oxobutanoate	NMDWGEGFJUBKLB-UHFFFAOYSA-M	131.10670	2-acetyllactate(1-)	2-acetyllactate anion	2-acetolactate	C5H7O4	CC(=O)C(C)(O)C([O-])=O		chebi:35179	chebi:36059		beilstein	7089436;	;formula	C5H7O4
chebi:6371				Lanceotoxin A		C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@@]2(C1)OC(C)=O)c1ccc(=O)oc1	Lanceotoxin A	620.686	IDZGCABQJKWSHL-GSMIIGJLSA-N	C32H44O12	InChI=1S/C32H44O12/c1-17(34)25(37)26(38)27(39)28(40)43-20-6-11-30(16-33)22-7-10-29(3)21(19-4-5-24(36)42-15-19)9-13-32(29,41)23(22)8-12-31(30,14-20)44-18(2)35/h4-5,15-17,20-23,25-27,34,37-39,41H,6-14H2,1-3H3/t17-,20-,21+,22-,23+,25-,26+,27+,29+,30-,31-,32-/m0/s1		chebi:26766		cas	93771-82-5;	;kegg	C08872;	;knapsack	C00003628;	;formula	C32H44O12
chebi:75939				depsidones				chebi:25000		patent	KR20090052096	WO9418190;	;formula	
chebi:74004				CDP-2,3-bis-(O-phytanyl)-sn-glycerol(2-)		C52H99N3O13P2	CDP-2,3-bis-(O-phytanyl)-sn-glycerol	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	CDP-archaeol(2-)	InChI=1S/C52H101N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h29,32,38-47,49-51,56-57H,11-28,30-31,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-2/t40-,41-,42-,43-,44-,45-,46+,47-,49-,50-,51-/m1/s1	JXITWCJAPKTFER-DDEUYAGPSA-L	5'-O-[({[(2S)-2,3-bis{[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]phosphinato}oxy)phosphinato]cytidine	1036.30230				pmid	19740749;	;formula	C52H99N3O13P2;	;metacyc	CPD-15253
chebi:102194				1-(3-fluorophenyl)-3-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-11-19(28-24(31)27-18-7-5-6-17(25)10-18)8-9-20(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22+/m0/s1	C24H31FN4O4	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C	458.527	BTAIGOZCFZRKBT-WJONJSRFSA-N		chebi:24995		lincs	LSM-13552;	;formula	C24H31FN4O4
chebi:85328				2-(3-isopropyloxyphenyl)-N-(pyridin-4-yl)quinoline-4-carboxamide		C24H21N3O2	383.443	SKADUYPXQKEGFT-UHFFFAOYSA-N	ZINC00648216	C1=CC=C(C=C1C2=CC(=C3C(=N2)C=CC=C3)C(=O)NC=4C=CN=CC4)OC(C)C	2-{3-[(propan-2-yl)oxy]phenyl}-N-(pyridin-4-yl)quinoline-4-carboxamide	AC1LKNVU	InChI=1S/C24H21N3O2/c1-16(2)29-19-7-5-6-17(14-19)23-15-21(20-8-3-4-9-22(20)27-23)24(28)26-18-10-12-25-13-11-18/h3-16H,1-2H3,(H,25,26,28)	AGN-PC-0JZ3QU	ST50931089		chebi:35618	chebi:29347		reaxys	26434558;	;formula	C24H21N3O2;	;pmid	21390037
chebi:31337				Calcium L-aspartate		C4H5NO4.Ca	OPSXJNAGCGVGOG-DKWTVANSSA-L	171.165	Calcium L-aspartate	InChI=1S/C4H7NO4.Ca/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/q;+2/p-2/t2-;/m0./s1	[Ca++].N[C@@H](CC([O-])=O)C([O-])=O				cas	21059-46-1;	;kegg	C13058;	;formula	C4H5NO4.Ca
chebi:132320				S-hexadecanoyl-4'-phosphopantetheine		C27H53N2O8PS	S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexadecanethioate	hexadecanoyl-4'-phosphopantetheine	S-hexadecanoyl-D-pantetheine 4'-phosphate	palmitoyl-4'-phosphopantetheine	JSWBEHRITPIXLC-VWLOTQADSA-N	InChI=1S/C27H53N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)39-21-20-28-23(30)18-19-29-26(33)25(32)27(2,3)22-37-38(34,35)36/h25,32H,4-22H2,1-3H3,(H,28,30)(H,29,33)(H2,34,35,36)/t25-/m0/s1	S-palmitoyl-4'-phosphopantetheine	596.759	C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCCCCCCCCCCCC	S-palmitoyl-D-pantetheine 4'-phosphate		chebi:132310		pmid	18799520;	;formula	C27H53N2O8PS
chebi:73388				caldariellaquinol		633.08600	UVCQOKDZGIAHDG-UHFFFAOYSA-N	C39H68O2S2	6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-(methylsulfanyl)-1-benzothiophene-4,7-diol	caldariellaquinol	InChI=1S/C39H68O2S2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-37(41)39-35(26-27-43-39)36(40)38(34)42-8/h26-33,40-41H,9-25H2,1-8H3	CSc1c(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c(O)c2sccc2c1O		chebi:16385		pmid	2512282;	;formula	C39H68O2S2
chebi:21288				L-erythrose		YTBSYETUWUMLBZ-DMTCNVIQSA-N	L-erythrose	C4H8O4	L-(+)-Erythrose	L-erythro-tetrose	InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m1/s1	[H][C@](O)(CO)[C@]([H])(O)C=O	120.10392		chebi:33946		formula	C4H8O4
chebi:47520				(2S,4S)-1-acetyl-4-(4-\{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy\}phenyl)piperazine		CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1	(2S,4S)-ketoconazole	XMAYWYJOQHXEEK-JYFHCDHNSA-N	InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m0/s1	531.43048	CIS-1-ACETYL-4-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)PIPERAZINE	C26H28Cl2N4O4	1-acetyl-4-(4-{[(2S,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine		chebi:48342		beilstein	5488108;	;pdbechem	KTN;	;formula	C26H28Cl2N4O4
chebi:106876				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		593.781	IKHNOPCXKIAMPI-IILZIBOQSA-N	InChI=1S/C29H47N5O6S/c1-7-13-32(5)17-27-21(2)16-34(22(3)19-35)29(36)25-15-24(31-41(37,38)28-18-33(6)20-30-28)11-12-26(25)40-23(4)10-8-9-14-39-27/h11-12,15,18,20-23,27,31,35H,7-10,13-14,16-17,19H2,1-6H3/t21-,22+,23+,27+/m0/s1	C29H47N5O6S	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C		chebi:24995		lincs	LSM-18231;	;formula	C29H47N5O6S
chebi:102474				LSM-13824		InChI=1S/C35H42N4O6/c1-22-18-39(23(2)20-40)34(41)33-32(27-13-9-10-14-29(27)38(33)4)26-12-8-7-11-24(26)21-45-31(22)19-37(3)35(42)36-28-16-15-25(43-5)17-30(28)44-6/h7-17,22-23,31,40H,18-21H2,1-6H3,(H,36,42)/t22-,23+,31+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=C(C=C(C=C4)OC)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	614.733	C35H42N4O6	NTGYADANNGAILP-UDKTZTBJSA-N		chebi:46867		lincs	LSM-13824;	;formula	C35H42N4O6
chebi:104391				N-[(5R,6S,9R)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4	C26H33N3O8S	JZGYUICVYOVPMO-SRGWNRLKSA-N	InChI=1S/C26H33N3O8S/c1-16-12-29(25(30)18-6-9-21-23(10-18)37-15-36-21)17(2)14-35-22-11-19(27-38(5,32)33)7-8-20(22)26(31)28(3)13-24(16)34-4/h6-11,16-17,24,27H,12-15H2,1-5H3/t16-,17+,24-/m0/s1	547.623		chebi:24995		lincs	LSM-15755;	;formula	C26H33N3O8S
chebi:86842				lignin cw compound-3028		ZWTBMCNTCFWFEL-UHFFFAOYSA-N	CCCC1=CC(=C(C(=C1)OC)OC(CC2=CC(=C(C(=C2)OC)O)OC)CO)OC	406.1991533	InChI=1S/C22H30O7/c1-6-7-14-9-19(27-4)22(20(10-14)28-5)29-16(13-23)8-15-11-17(25-2)21(24)18(12-15)26-3/h9-12,16,23-24H,6-8,13H2,1-5H3	C22H30O7				formula	C22H30O7
chebi:60434				S. Pullorum strain 77 O-specific polysaccharide		[->2)-[alpha-D-Tyv-(1->3)]-alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-D-Gal-(1->]n	Salmonella Pullorum strain 77 O-specific polysaccharide	[->2)-[alpha-D-Tyvp-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-D-Galp-(1->]n	S. Pullorum strain 77 O-PS	(C30H50O23)n				pmid	17855026;	;formula	(C30H50O23)n
chebi:129017				[(2S,3S)-3-phenyl-1-(3-pyridinylmethyl)-6-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol		InChI=1S/C22H24N4OS/c27-14-19-21(18-6-2-1-3-7-18)22(26(19)12-17-5-4-8-23-11-17)15-25(16-22)13-20-24-9-10-28-20/h1-11,19,21,27H,12-16H2/t19-,21+/m1/s1	392.519	QKRWTHOYIYWFOP-CTNGQTDRSA-N	C22H24N4OS	C1C2(CN1CC3=NC=CS3)[C@H]([C@H](N2CC4=CN=CC=C4)CO)C5=CC=CC=C5				lincs	LSM-40569;	;formula	C22H24N4OS
chebi:116733				1-(5-ethyl-2,4-dihydroxyphenyl)-2-(2-fluorophenoxy)ethanone		UIPCORYGHWFKKA-UHFFFAOYSA-N	CCC1=C(C=C(C(=C1)C(=O)COC2=CC=CC=C2F)O)O	InChI=1S/C16H15FO4/c1-2-10-7-11(14(19)8-13(10)18)15(20)9-21-16-6-4-3-5-12(16)17/h3-8,18-19H,2,9H2,1H3	C16H15FO4	290.287		chebi:76224		lincs	LSM-28186;	;formula	C16H15FO4
chebi:131349				(R)-Bay-K-8644		(+)-BayK8644	InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3/t13-/m1/s1	methyl (4R)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate	(R)-BayK8644	(+)-Bay-K-8644	(R)-Bay K8644	C16H15F3N2O4	[C@@]1(C(=C(NC(=C1[N+](=O)[O-])C)C)C(OC)=O)(C=2C(=CC=CC2)C(F)(F)F)[H]	(+)-Bay K8644	356.297	ZFLWDHHVRRZMEI-CYBMUJFWSA-N		chebi:131345		reaxys	7574443;	;formula	C16H15F3N2O4
chebi:108522				LSM-19897		QBKNPMYMEYMKTO-UHFFFAOYSA-O	C12H13N4O2	CC1=[N+](C(=O)C2=C(N1)C3=C(N2)C=CC(=C3)OC)N	InChI=1S/C12H12N4O2/c1-6-14-10-8-5-7(18-2)3-4-9(8)15-11(10)12(17)16(6)13/h3-5H,13H2,1-2H3,(H,15,17)/p+1	245.258				lincs	LSM-19897;	;formula	C12H13N4O2
chebi:80524				2-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate		C7H7FO4	InChI=1S/C7H7FO4/c8-7(12)4-2-1-3-6(7,11)5(9)10/h1-4,11-12H,(H,9,10)/t6-,7-/m0/s1	174.12650	OC(=O)[C@@]1(O)C=CC=C[C@@]1(O)F	NFSYZVMLOFNIDD-BQBZGAKWSA-N		chebi:61355		kegg	C16482;	;formula	C7H7FO4
chebi:89688				PC(18:1(11Z)/18:1(9Z))		1-Vaccenoyl-2-oleoyl-sn-glycero-3-phosphocholine	PC aa C36:2	GPCho(18:1w7/18:1w9)	GPCho(18:1/18:1)	FOECFSINPHCSNE-IYXNDCFRSA-N	Lecithin	GPCho(18:1n7/18:1n9)	Phosphatidylcholine(18:1w7/18:1w9)	PC(36:2)	PC(18:1n7/18:1n9)	786.115	C44H84NO8P	PC(18:1/18:1)	PC(18:1w7/18:1w9)	Phosphatidylcholine(36:2)	InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,21,23,42H,6-15,17,19-20,22,24-41H2,1-5H3/b18-16-,23-21-/t42-/m1/s1	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:1n7/18:1n9)	GPCho(36:2)	Phosphatidylcholine(18:1/18:1)	trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08071;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H84NO8P;	;pmid	24023812
chebi:18179		chebi:14806	chebi:8132	chebi:60751		phosphoinositide				chebi:28874		pmid	10782093	19154715	15269334	17035995;	;formula	
chebi:126059				N-[[(3R,9S,10S)-16-(benzenesulfonamido)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	671.770	C32H44F3N3O7S	InChI=1S/C32H44F3N3O7S/c1-22-19-38(23(2)21-39)31(41)27-18-25(36-46(42,43)26-11-6-5-7-12-26)13-14-28(27)45-24(3)10-8-9-17-44-29(22)20-37(4)30(40)15-16-32(33,34)35/h5-7,11-14,18,22-24,29,36,39H,8-10,15-17,19-21H2,1-4H3/t22-,23+,24+,29+/m0/s1	QYHFPUZBYVVXLB-CMSZEEODSA-N		chebi:24995		lincs	LSM-37626;	;formula	C32H44F3N3O7S
chebi:51893				BODIPY 650/665-X		C33H32BF2N5O6	643.44509	InChI=1S/C33H32BF2N5O6/c35-34(36)39-24(11-12-25(39)21-26-13-16-29(40(26)34)28-5-4-20-37-28)10-7-23-8-14-27(15-9-23)46-22-30(42)38-19-3-1-2-6-33(45)47-41-31(43)17-18-32(41)44/h4-5,7-16,20-21,37H,1-3,6,17-19,22H2,(H,38,42)	6-(((4,4-difluoro-5-(2-pyrrolyl)-4-bora-3a,4a-diaza-s-indacene-3-yl)styryloxy)acetyl)aminohexanoic acid, succinimidyl ester	CDXXFTJLAKSQSR-UHFFFAOYSA-N	[H]C(=C([H])C1=[N+]2C(C=C1)=Cc1ccc(-c3ccc[nH]3)n1[B-]2(F)F)c1ccc(OCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)cc1	(2-[4-(2-{2-[(1H,1'H-2,2'-bipyrrol-5-yl-kappaN~1~)methylene]-2H-pyrrol-5-yl-kappaN}ethenyl)phenoxy]-N-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}acetamidato)(difluoro)boron				formula	C33H32BF2N5O6
chebi:57250				deoxygalactonolactone		deoxygalactonolactones		chebi:22302		formula	
chebi:5588				HBA		C4H9NO2	InChI=1S/C4H9NO2/c1-3(6)2-4(5)7/h3,6H,2H2,1H3,(H2,5,7)	103.120	HBA	CC(O)CC(N)=O	OOHIGOIEQKKEPK-UHFFFAOYSA-N		chebi:29348		kegg	C11109;	;formula	C4H9NO2
chebi:113851				1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-10-[[(4-methoxyanilino)-oxomethyl]amino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	IBFNJHBZCKBINA-AXHZCLLHSA-N	541.640	InChI=1S/C28H39N5O6/c1-17(2)29-28(37)32(5)15-24-18(3)14-33(19(4)16-34)26(35)22-8-7-9-23(25(22)39-24)31-27(36)30-20-10-12-21(38-6)13-11-20/h7-13,17-19,24,34H,14-16H2,1-6H3,(H,29,37)(H2,30,31,36)/t18-,19-,24+/m0/s1	C28H39N5O6				lincs	LSM-25283;	;formula	C28H39N5O6
chebi:102508				N-[(2S,3R,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		RGLUKSSVDYQFDC-MGPQQGTHSA-N	C16H24N2O4	C1CC(C1)NC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3CC3	308.373	InChI=1S/C16H24N2O4/c19-9-14-13(18-16(21)10-4-5-10)7-6-12(22-14)8-15(20)17-11-2-1-3-11/h6-7,10-14,19H,1-5,8-9H2,(H,17,20)(H,18,21)/t12-,13-,14-/m1/s1				lincs	LSM-13857;	;formula	C16H24N2O4
chebi:3245				butyl acrylate		Acrylic acid butyl ester	Butyl acrylate	128.16898	C7H12O2	InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3	CCCCOC(=O)C=C	n-Butyl acrylate	CQEYYJKEWSMYFG-UHFFFAOYSA-N	butyl prop-2-enoate	n-Butyl propenoate	butyl acrylate		chebi:50424		cas	141-32-2;	;kegg	C10921;	;pmid	24415829	23970461;	;formula	C7H12O2;	;reaxys	1749970
chebi:84666				(25S)-3-oxocholest-4-en-26-oyl-CoA		(25S)-3-oxocholest-4-en-26-oyl-coenzyme A	InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/t27-,28+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1	1164.13900	C48H76N7O18P3S	QHTNQHCVKNUPEI-ZAXAEIALSA-N	C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C		chebi:52135		pmid	24244004;	;formula	C48H76N7O18P3S
chebi:121867				(3-anilino-5-methyl-1-pyrazolyl)-(4-bromophenyl)methanone		356.217	CC1=CC(=NN1C(=O)C2=CC=C(C=C2)Br)NC3=CC=CC=C3	C17H14BrN3O	InChI=1S/C17H14BrN3O/c1-12-11-16(19-15-5-3-2-4-6-15)20-21(12)17(22)13-7-9-14(18)10-8-13/h2-11H,1H3,(H,19,20)	RDZYFEYRRMACOX-UHFFFAOYSA-N				lincs	LSM-33310;	;formula	C17H14BrN3O
chebi:120662				3-(1H-benzimidazol-2-yl)-N-(3-pyridinylmethyl)aniline		C1=CC=C2C(=C1)NC(=N2)C3=CC(=CC=C3)NCC4=CN=CC=C4	300.358	BVBAHXUGPUGMKJ-UHFFFAOYSA-N	C19H16N4	InChI=1S/C19H16N4/c1-2-9-18-17(8-1)22-19(23-18)15-6-3-7-16(11-15)21-13-14-5-4-10-20-12-14/h1-12,21H,13H2,(H,22,23)				lincs	LSM-32104;	;formula	C19H16N4
chebi:113971				LSM-25403		439.508	InChI=1S/C23H29N5O4/c1-5-6-17-9-18-21(26-10-17)32-20(15(2)12-28(22(18)30)16(3)14-29)13-27(4)23(31)19-11-24-7-8-25-19/h5-11,15-16,20,29H,12-14H2,1-4H3/t15-,16+,20-/m1/s1	YMXRISRBAYOBDY-GQIGUUNPSA-N	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO	C23H29N5O4		chebi:37622		lincs	LSM-25403;	;formula	C23H29N5O4
chebi:74006				1-archaetidyl-1D-myo-inositol 3-phosphate(3-)		saturated archaetidylinositol 3-phosphate	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	C49H97O14P2	archaetidylinositol phosphate(3-)	ZEUIOZPPYUDCRR-YLALLHFRSA-K	InChI=1S/C49H100O14P2/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-59-33-43(60-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4)34-61-65(57,58)63-49-46(52)44(50)45(51)48(47(49)53)62-64(54,55)56/h35-53H,11-34H2,1-10H3,(H,57,58)(H2,54,55,56)/p-3/t37-,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49+/m1/s1	(2S)-2,3-bis{[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propyl (1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonatooxy)cyclohexyl phosphate	AIP	saturated 1-archaetidyl-1D-myo-inositol 3-phosphate	972.23360		chebi:62643		pmid	19740749;	;formula	C49H97O14P2;	;metacyc	CPD-15255
chebi:771				16alpha-hydroxypregnenolone		(3beta,16alpha)-3,16-dihydroxypregn-5-en-20-one	C21H32O3	16alpha-Hydroxypregnenolone	3beta,16alpha-dihydroxypregn-5-en-20-one	[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@H](O)C[C@@]21[H])C(C)=O	16-alpha-Hydroxypregnenolone	ZAKJZPQDUPCXSD-YRWKUUEZSA-N	332.47698	InChI=1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21-/m0/s1		chebi:36730	chebi:36836		cas	520-88-7;	;kegg	C06390;	;hmdb	HMDB00315;	;formula	C21H32O3;	;beilstein	3215687;	;reaxys	3215687;	;pmid	668632	5353659	159171
chebi:39103				cis-chrysanthemic acid		(1R,3S)-rel-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid	cis-(1)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid	rel-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid	chrysanthemic acid dl-cis-form	C10H16O2	cis-Chrysanthemumsaeure		chebi:3680		cas	2935-23-1;	;beilstein	3196386;	;formula	C10H16O2
chebi:93741				LSM-4240		306.356	SQDZRLDQWVTYLW-UHFFFAOYSA-N	InChI=1S/C20H18O3/c1-20(2)13-12-15-9-11-17(22)18(19(15)23-20)16(21)10-8-14-6-4-3-5-7-14/h3-13,22H,1-2H3	C20H18O3	CC1(C=CC2=C(O1)C(=C(C=C2)O)C(=O)C=CC3=CC=CC=C3)C		chebi:23086		lincs	LSM-4240;	;formula	C20H18O3
chebi:123838				1-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		572.712	AGSKCAQZMPMVIM-KOBSQPAKSA-N	C31H45FN4O5	InChI=1S/C31H45FN4O5/c1-21-18-36(22(2)20-37)30(38)27-17-26(34(4)5)14-15-28(27)41-23(3)9-7-8-16-40-29(21)19-35(6)31(39)33-25-12-10-24(32)11-13-25/h10-15,17,21-23,29,37H,7-9,16,18-20H2,1-6H3,(H,33,39)/t21-,22+,23+,29-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F		chebi:24995		lincs	LSM-35280;	;formula	C31H45FN4O5
chebi:95388				(2S,3R,4S)-4-(hydroxymethyl)-3-[4-(3-methoxyprop-1-ynyl)phenyl]-1-(1-oxo-2-phenylethyl)-2-azetidinecarbonitrile		C23H22N2O3	ZCPNEUJBLOUKDH-MQSCRBSSSA-N	InChI=1S/C23H22N2O3/c1-28-13-5-8-17-9-11-19(12-10-17)23-20(15-24)25(21(23)16-26)22(27)14-18-6-3-2-4-7-18/h2-4,6-7,9-12,20-21,23,26H,13-14,16H2,1H3/t20-,21-,23-/m1/s1	COCC#CC1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2C#N)C(=O)CC3=CC=CC=C3)CO	374.433				lincs	LSM-6767;	;formula	C23H22N2O3
chebi:123244				1-phenyl-3-(6-quinolinylmethylideneamino)thiourea		C17H14N4S	306.387	C1=CC=C(C=C1)NC(=S)NN=CC2=CC3=C(C=C2)N=CC=C3	InChI=1S/C17H14N4S/c22-17(20-15-6-2-1-3-7-15)21-19-12-13-8-9-16-14(11-13)5-4-10-18-16/h1-12H,(H2,20,21,22)	FAKZZIYGYDHZGZ-UHFFFAOYSA-N				lincs	LSM-34686;	;formula	C17H14N4S
chebi:67402				3''-deoxy-6'-O-desmethylcandidusin B		338.31090	C19H14O6	PLXYXSNSJXMTSA-UHFFFAOYSA-N	COc1c(cc(O)c2c3cc(O)c(O)cc3oc12)-c1ccc(O)cc1	InChI=1S/C19H14O6/c1-24-18-11(9-2-4-10(20)5-3-9)6-15(23)17-12-7-13(21)14(22)8-16(12)25-19(17)18/h2-8,20-23H,1H3		chebi:35618		pmid	21510637;	;formula	C19H14O6;	;reaxys	21548623
chebi:80105				micafungin sodium		1292.25600	InChI=1S/C56H71N9O23S.Na/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76;/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85);/q;+1/p-1/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+;/m0./s1	C56H70N9NaO23S	KOOAFHGJVIVFMZ-WZPXRXMFSA-M	FK463	[Na+].CCCCCOc1ccc(cc1)-c1cc(no1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)c(OS([O-])(=O)=O)c1)[C@H](O)CC(N)=O	Micafungin sodium				cas	208538-73-2;	;kegg	D02465	C15819;	;formula	C56H70N9NaO23S
chebi:83239				1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate)		NKJZZWLREOAJGO-FBVWBLDGSA-N	(2R)-3-[(hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propane-1,2-diyl dibutanoate	554.37390	1,2-dibutanoyl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate)	C17H32O16P2	InChI=1S/C17H32O16P2/c1-3-5-10(18)29-7-9(31-11(19)6-4-2)8-30-35(27,28)33-17-14(22)12(20)13(21)16(15(17)23)32-34(24,25)26/h9,12-17,20-23H,3-8H2,1-2H3,(H,27,28)(H2,24,25,26)/t9-,12-,13-,14-,15-,16+,17-/m1/s1	CCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCC	PIP[5'](4:0/4:0)		chebi:16500	chebi:50477		reaxys	25649102;	;formula	C17H32O16P2
chebi:105751				N-[4-[methyl(phenyl)sulfamoyl]phenyl]benzamide		NGNZFFLJJPMBCG-UHFFFAOYSA-N	CN(C1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3	C20H18N2O3S	InChI=1S/C20H18N2O3S/c1-22(18-10-6-3-7-11-18)26(24,25)19-14-12-17(13-15-19)21-20(23)16-8-4-2-5-9-16/h2-15H,1H3,(H,21,23)	366.435		chebi:22702		lincs	LSM-17113;	;formula	C20H18N2O3S
chebi:41112				N-acetyl-alpha-D-mannosamine		CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	alpha-D-ManAc	2-acetamido-2-deoxy-alpha-D-mannopyranose	alpha-D-ManpAc	2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-MANNOPYRANOSE	2-acetylamino-alpha-D-2-deoxy-mannopyranose	221.20780	OVRNDRQMDRJTHS-UOLFYFMNSA-N	2-acetamido-2-deoxy-alpha-D-mannose	C8H15NO6	InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8+/m1/s1	alpha-ManAc		chebi:63153		pdbechem	BM3;	;pmid	12355530	15280054	15936003	12670660	3378242;	;formula	C8H15NO6;	;reaxys	1728371
chebi:51285				acenoquinone		acenoquinones	acenoquinone		chebi:36141		formula	
chebi:98725				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(3-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(4-morpholinyl)propyl]acetamide		541.660	COC1=CC(=CC=C1)S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)NCCCN4CCOCC4)O	C25H39N3O8S	KOAYSPOFMXWQDS-HFGNEKBZSA-N	InChI=1S/C25H39N3O8S/c1-33-20-4-2-5-22(14-20)37(31,32)28-16-19(29)17-35-18-24-23(28)7-6-21(36-24)15-25(30)26-8-3-9-27-10-12-34-13-11-27/h2,4-5,14,19,21,23-24,29H,3,6-13,15-18H2,1H3,(H,26,30)/t19-,21-,23+,24-/m1/s1		chebi:35358		lincs	LSM-10104;	;formula	C25H39N3O8S
chebi:29449				hydrogen azide		hydrazoic acid	hydrogen trinitride(1-)	[NNNH]	43.02816	HN3	N3H	hydrido-1kappaH-trinitrogen(2N--N)	JUINSXZKUKVTMD-UHFFFAOYSA-N	N=[N+]=[N-]	hydrogen azide	InChI=1S/HN3/c1-3-2/h1H	triazoic acid				cas	7782-79-8;	;gmelin	773;	;formula	HN3
chebi:38879				1-phenylpyrazole		WITMXBRCQWOZPX-UHFFFAOYSA-N	InChI=1S/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H	1-phenyl-1H-pyrazole	c1ccc(cc1)-n1cccn1	144.17330	C9H8N2				beilstein	2594;	;cas	1126-00-7;	;reaxys	2594;	;formula	C9H8N2;	;pmid	22933047	23595881	23168081
chebi:53131				Se-methyl-D-selenocysteinium		183.09000	(1S)-1-carboxy-2-(methylselanyl)ethanaminium	InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p+1/t3-/m1/s1	XDSSPSLGNGIIHP-GSVOUGTGSA-O	C4H10NO2Se	C[Se]C[C@@H]([NH3+])C(O)=O		chebi:53132		formula	C4H10NO2Se
chebi:83029				beta-D-talopyranose		OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	180.15590	WQZGKKKJIJFFOK-QBFJYBIGSA-N	C6H12O6	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6-/m1/s1		chebi:68462		reaxys	1723629;	;formula	C6H12O6
chebi:102393				N-[(2S,3S)-4-[(4-fluorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide		InChI=1S/C21H29FN4O5S/c1-15(20(31-4)13-25(3)21(28)19-11-23-9-10-24-19)12-26(16(2)14-27)32(29,30)18-7-5-17(22)6-8-18/h5-11,15-16,20,27H,12-14H2,1-4H3/t15-,16+,20+/m0/s1	468.544	DJBLUNZOFTWTAE-RZQQEMMASA-N	C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@@H](CN(C)C(=O)C2=NC=CN=C2)OC	C21H29FN4O5S		chebi:35358		lincs	LSM-13744;	;formula	C21H29FN4O5S
chebi:118853				N-[(2S,3R,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]propanamide		340.458	InChI=1S/C18H32N2O4/c1-2-17(22)20-15-9-8-14(24-16(15)12-21)10-18(23)19-11-13-6-4-3-5-7-13/h13-16,21H,2-12H2,1H3,(H,19,23)(H,20,22)/t14-,15+,16+/m0/s1	C18H32N2O4	CCC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CC(=O)NCC2CCCCC2	UDNDOFJZCBESNN-ARFHVFGLSA-N				lincs	LSM-30302;	;formula	C18H32N2O4
chebi:57442				(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate		C6H7O6	[H]C(=O)[C@@H](O)[C@@H](O)CC(=O)C([O-])=O	InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5+/m0/s1	(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate	IMUGYKFHMJLTOU-WVZVXSGGSA-M	175.11620	(4S,5S)-4,5-dihydroxy-2,6-diketohexanoate	4-deoxy-L-erythro-hex-5-ulosuronate		chebi:35979	chebi:36059		formula	C6H7O6
chebi:34912				perphenazine maleate		[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1	C29H34ClN3O9S	HYYMPXVEPSKZOU-SPIKMXEPSA-N	636.11300	InChI=1S/C21H26ClN3OS.2C4H4O4/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26;2*5-3(6)1-2-4(7)8/h1-2,4-7,16,26H,3,8-15H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-	2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethanol di[(2Z)-but-2-enedioate]	Perphenazine maleate				cas	5352-90-9;	;beilstein	4226332;	;kegg	C13540	D02037;	;formula	C29H34ClN3O9S;	;drugbank	DB00850
chebi:119221				LSM-30670		C30H34N2O5	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC4=CC=CC=C4)[C@H](C)CO	502.602	FCGPHHIJUXAVKG-XJGOYTCSSA-N	InChI=1S/C30H34N2O5/c1-21-17-32(22(2)19-33)29(34)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-36-28(21)18-31(3)30(35)37-24-12-5-4-6-13-24/h4-16,21-22,28,33H,17-20H2,1-3H3/t21-,22-,28+/m1/s1		chebi:35618		lincs	LSM-30670;	;formula	C30H34N2O5
chebi:86952				trans-3-hexenedioic acid		C6H8O4	144.12530	YHGNXQAFNHCBTK-OWOJBTEDSA-N	(3E)-hex-3-enedioic acid	(E)-hex-3-enedioic acid	OC(=O)C\\C=C\\CC(O)=O	InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+	(E)-3-hexenedioic acid		chebi:87166		reaxys	1723581;	;formula	C6H8O4
chebi:90895				irinotecan(1+)		587.687	UWKQSNNFCGGAFS-XIFFEERXSA-O	1-[1-({[(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl]oxy}carbonyl)piperidin-4-yl]piperidin-1-ium	irinotecan cation	C33H39N4O6	C1(=CC=C2C(=C1)C(=C3C(=N2)C=4N(C3)C(C5=C(C4)[C@](C(OC5)=O)(CC)O)=O)CC)OC(=O)N6CCC(CC6)[NH+]7CCCCC7	InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/p+1/t33-/m0/s1				formula	C33H39N4O6
chebi:93808				3-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(3-hydroxy-2-pyridinyl)propanamide		InChI=1S/C16H16N2O4/c19-12-4-3-9-17-16(12)18-15(20)8-7-11-10-21-13-5-1-2-6-14(13)22-11/h1-6,9,11,19H,7-8,10H2,(H,17,18,20)	300.310	CNBYZJFKMSTQAL-UHFFFAOYSA-N	C1C(OC2=CC=CC=C2O1)CCC(=O)NC3=C(C=CC=N3)O	C16H16N2O4				lincs	LSM-4334;	;formula	C16H16N2O4
chebi:92349				7-chloro-5-(1H-pyrrol-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one		C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CN3	InChI=1S/C13H10ClN3O/c14-8-3-4-10-9(6-8)13(11-2-1-5-15-11)16-7-12(18)17-10/h1-6,15H,7H2,(H,17,18)	XWNMORIHKRROGW-UHFFFAOYSA-N	259.691	C13H10ClN3O				lincs	LSM-2426;	;formula	C13H10ClN3O
chebi:111633				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		462.583	InChI=1S/C24H38N4O5/c1-17-15-28(18(2)16-29)24(31)13-19-12-20(4-5-21(19)33-22(17)14-25-3)26-23(30)6-7-27-8-10-32-11-9-27/h4-5,12,17-18,22,25,29H,6-11,13-16H2,1-3H3,(H,26,30)/t17-,18+,22-/m1/s1	QKNVOCCOOAXREN-KGVIQGDOSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CNC)[C@@H](C)CO	C24H38N4O5				lincs	LSM-23047;	;formula	C24H38N4O5
chebi:85610				JM335		JM-335	C6H18Cl2N2O2Pt	DXMDDRBCDJLJCA-UHFFFAOYSA-J	ammine(cyclohexylamine)dihydroxodichloroplatinum(IV)	InChI=1S/C6H13N.2ClH.H3N.2H2O.Pt/c7-6-4-2-1-3-5-6;;;;;;/h6H,1-5,7H2;2*1H;1H3;2*1H2;/q;;;;;;+4/p-4	ammine(dichloro)(cyclohexanamine)(dihydroxy)platinum	JM 335	[NH3+][Pt--](O)(O)(Cl)(Cl)[NH2+]C1CCCCC1	416.20900				pmid	8855971	7923207	10626362	10597899	8615631	9658208	7927906;	;formula	C6H18Cl2N2O2Pt
chebi:51901				C7-indocyanine		MOCQTYXDGSDJGM-UHFFFAOYSA-M	C31H37IN2	InChI=1S/C31H37N2.HI/c1-7-32-26-20-16-14-18-24(26)30(3,4)28(32)22-12-10-9-11-13-23-29-31(5,6)25-19-15-17-21-27(25)33(29)8-2;/h9-23H,7-8H2,1-6H3;1H/q+1;/p-1	Indotricarbocyanine (C7) dye	[I-].[H]C(=CC([H])=CC([H])=C1N(CC)c2ccccc2C1(C)C)C=C([H])C1=[N+](CC)c2ccccc2C1(C)C	564.54330	1-ethyl-2-[7-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3,3-dimethyl-3H-indolium iodide				formula	C31H37IN2
chebi:110502				2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		InChI=1S/C26H26FN3O6S/c27-17-1-4-20(5-2-17)37(33,34)30-18-3-6-23-21(11-18)22-12-19(35-24(15-31)26(22)36-23)13-25(32)29-14-16-7-9-28-10-8-16/h1-11,19,22,24,26,30-31H,12-15H2,(H,29,32)/t19-,22+,24+,26-/m1/s1	PIVZJJFMUFHLSR-WUHHYYHUSA-N	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=NC=C5	527.567	C26H26FN3O6S		chebi:35358		lincs	LSM-21949;	;formula	C26H26FN3O6S
chebi:106366				N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide		RTCSRSPLRRSOHD-JXALWOEJSA-N	InChI=1S/C26H32N2O5S/c1-5-26(30)27(4)17-24-19(2)16-28(20(3)18-29)34(31,32)25-14-13-22(15-23(25)33-24)12-11-21-9-7-6-8-10-21/h6-10,13-15,19-20,24,29H,5,16-18H2,1-4H3/t19-,20+,24-/m1/s1	C26H32N2O5S	484.610	CCC(=O)N(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC3=CC=CC=C3)[C@@H](C)CO)C		chebi:35618		lincs	LSM-17725;	;formula	C26H32N2O5S
chebi:105620				2-methylsulfonyl-4,6-diphenyl-3-thieno[2,3-b]pyridinamine		380.486	CS(=O)(=O)C1=C(C2=C(S1)N=C(C=C2C3=CC=CC=C3)C4=CC=CC=C4)N	C20H16N2O2S2	PPTOYHNJRVKJGO-UHFFFAOYSA-N	InChI=1S/C20H16N2O2S2/c1-26(23,24)20-18(21)17-15(13-8-4-2-5-9-13)12-16(22-19(17)25-20)14-10-6-3-7-11-14/h2-12H,21H2,1H3				lincs	LSM-16983;	;formula	C20H16N2O2S2
chebi:48008				N-(3-aminopropyl)but-2-ene-1,4-diamine		143.23010	WLSWOWSGPRTMKO-UHFFFAOYSA-N	[H]C(CN)=C([H])CNCCCN	C7H17N3	N-(3-aminopropyl)-2-butene-1,4-diamine	N-(3-aminopropyl)but-2-ene-1,4-diamine	InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2				cas	67953-03-1;	;formula	C7H17N3
chebi:88734				Aldosterone 18-glucuronide		Aldosterone-18-D-glucuronoside	11beta,18-Epoxy-21-hydroxy-3,20-dioxopregn-4-en-18-yl-beta-D-glucopyranosiduronic acid	536.569	InChI=1S/C27H36O11/c1-26-7-6-12(29)8-11(26)2-3-13-14-4-5-15(16(30)10-28)27(14)9-17(18(13)26)36-25(27)38-24-21(33)19(31)20(32)22(37-24)23(34)35/h8,13-15,17-22,24-25,28,31-33H,2-7,9-10H2,1H3,(H,34,35)/t13?,14?,15-,17-,18?,19+,20+,21-,22+,24+,25?,26+,27?/m1/s1	Aldosterone-18-delta-glucuronoside	O1[C@]2(C3C(C4C(C2)([C@H](CC4)C(=O)CO)C1O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)CCC=6[C@@]3(CCC(=O)C6)C)[H]	C27H36O11	Aldosterone-18-D-glucosiduronic acid	Aldosterone-18-delta-glucosiduronic acid	(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2S,14R,16R)-2-(2-hydroxyacetyl)-14-methyl-11-oxo-17-oxapentacyclo[14.2.1.0^{1,5}.0^{6,15}.0^{9,14}]nonadec-9-en-18-yl]oxy}oxane-2-carboxylic acid	11beta,18-Epoxy-21-hydroxy-3,20-dioxopregn-4-en-18-yl-beta-delta-glucopyranosiduronic acid	OMRIQCUHVVBJKI-ACOLCOCVSA-N		chebi:26763		cas	3604-86-2;	;hmdb	HMDB10345;	;metacyc	Beta-D-Glucuronides;	;formula	C27H36O11;	;pmid	12850384
chebi:89028				DG(20:0/16:0/0:0)		Diacylglycerol	Diglyceride	InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m0/s1	625.019	C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O	1-Arachidonyl-2-palmitoyl-sn-glycerol	AAWNBEJOCRYVJE-QNGWXLTQSA-N	(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl icosanoate	C39H76O5	DAG(36:0)	Diacylglycerol(20:0/16:0)	Diacylglycerol(36:0)	DAG(20:0/16:0)	DG(20:0/16:0)	DG(36:0)		chebi:18035		hmdb	HMDB07359;	;pmid	20671299;	;formula	C39H76O5
chebi:81760				difenoconazole		1-({2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl}methyl)-1H-1,2,4-triazole	C19H17Cl2N3O3	CC1COC(Cn2cncn2)(O1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl	BQYJATMQXGBDHF-UHFFFAOYSA-N	406.26300	InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3		chebi:35618		pesticides	difenoconazole;	;kegg	C18459;	;formula	C19H17Cl2N3O3;	;cas	119446-68-3;	;reaxys	9073356;	;pmid	25306325	25172726	24405376
chebi:119092				N-[2-[(2R,5S,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]ethyl]-3,5-dichlorobenzamide		C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NS(=O)(=O)C3=CC=CC=C3	C21H24Cl2N2O5S	InChI=1S/C21H24Cl2N2O5S/c22-15-10-14(11-16(23)12-15)21(27)24-9-8-17-6-7-19(20(13-26)30-17)25-31(28,29)18-4-2-1-3-5-18/h1-5,10-12,17,19-20,25-26H,6-9,13H2,(H,24,27)/t17-,19+,20+/m1/s1	DOQFJJOYHUUDAI-HOJAQTOUSA-N	487.398				lincs	LSM-30541;	;formula	C21H24Cl2N2O5S
chebi:124685				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		InChI=1S/C24H31Cl2N3O5S/c1-15-11-29(16(2)14-30)24(31)19-10-18(27-35(4,32)33)6-8-22(19)34-23(15)13-28(3)12-17-5-7-20(25)21(26)9-17/h5-10,15-16,23,27,30H,11-14H2,1-4H3/t15-,16-,23-/m0/s1	C24H31Cl2N3O5S	544.493	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	NAVYBLYKXLXMDF-KXNSMUHISA-N		chebi:35358		lincs	LSM-36127;	;formula	C24H31Cl2N3O5S
chebi:47315				5-chloro-N-[(1S)-1-(4-fluorobenzyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxamide		5-chloro-N-[(1S)-1-(4-fluorobenzyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxamide	443.89824	5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID [1-(4-FLUOROBENZYL)-2-(4-HYDROXYPIPERIDIN-1YL)-2-OXOETHYL]AMIDE	C23H23ClFN3O3		chebi:46921		pdbechem	CHI;	;formula	C23H23ClFN3O3
chebi:126793				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	612.641	PRDAOTFPZPBVJB-BALWLHIASA-N	C32H35F3N4O5	InChI=1S/C32H35F3N4O5/c1-20-17-39(21(2)19-40)30(42)26-16-25(36-29(41)15-22-7-5-4-6-8-22)13-14-27(26)44-28(20)18-38(3)31(43)37-24-11-9-23(10-12-24)32(33,34)35/h4-14,16,20-21,28,40H,15,17-19H2,1-3H3,(H,36,41)(H,37,43)/t20-,21+,28+/m0/s1				lincs	LSM-38356;	;formula	C32H35F3N4O5
chebi:53500				D-GalNAc-(1->4)-[L-Fuc-(1->3)]D-GlcNAc-(1->3)-[D-GalNAc-(1->4)-[L-Fuc-(1->3)]-D-GlcNAc-(1->6)]-D-GalNAc-ol		HPG-Beta2-N7b	InChI=1S/C52H89N5O34/c1-14-31(69)38(76)40(78)51(81-14)90-45-29(56-19(6)66)47(85-25(11-61)43(45)88-48-27(54-17(4)64)36(74)34(72)23(9-59)83-48)80-13-22(68)33(71)42(21(8-58)53-16(3)63)87-50-30(57-20(7)67)46(91-52-41(79)39(77)32(70)15(2)82-52)44(26(12-62)86-50)89-49-28(55-18(5)65)37(75)35(73)24(10-60)84-49/h14-15,21-52,58-62,68-79H,8-13H2,1-7H3,(H,53,63)(H,54,64)(H,55,65)(H,56,66)(H,57,67)/t14-,15-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39+,40-,41-,42+,43+,44+,45+,46+,47?,48?,49?,50?,51?,52?/m0/s1	2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-[L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-D-galactopyranosyl-(1->4)-[L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactitol	C52H89N5O34	GTRMCNRIZOQICT-NCFQHVMHSA-N	1328.27620	N-acetyl-D-galactosaminyl-(1->4)-[L-fucosyl-(1->3)]-N-acetyl-D-glucosaminyl-(1->3)-[N-acetyl-D-galactosaminyl-(1->4)-[L-fucoosyl-(1->3)]-N-acetyl-D-glucosaminyl-(1->6)]-N-acetyl-D-galactosaminitol	C[C@@H]1OC(O[C@@H]2[C@@H](NC(C)=O)C(OC[C@@H](O)[C@H](O)[C@H](OC3O[C@H](CO)[C@@H](OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](OC4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](CO)NC(C)=O)O[C@H](CO)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	D-GalpNAc-(1->4)-[L-Fucp-(1->3)]-D-GlcpNAc-(1->3)-[D-GalpNAc-(1->4)-[L-Fucp-(1->3)]-D-GlcpNAc-(1->6)]-D-GalNAc-ol				pmid	2817893;	;formula	C52H89N5O34
chebi:67864				rel-16-Angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,7beta-trihydroxytiglia-1,5-dien-3-one		InChI=1S/C29H40O8/c1-9-15(4)25(33)36-13-26(8)22-20-21(30)17(6)11-27(34)19(10-16(5)23(27)31)29(20,35)18(7)12-28(22,26)37-24(32)14(2)3/h9-11,14,18-22,30,34-35H,12-13H2,1-8H3/b15-9-/t18-,19-,20+,21+,22-,26-,27-,28+,29+/m1/s1	516.62310	[H][C@@]12C=C(C)C(=O)[C@@]1(O)C=C(C)[C@H](O)[C@@]1([H])[C@]3([H])[C@@](C)(COC(=O)C(\\C)=C/C)[C@@]3(C[C@@H](C)[C@]21O)OC(=O)C(C)C	WFWMFGZANWSYAM-RJTCIUCTSA-N	C29H40O8		chebi:37532		pmid	21319774;	;formula	C29H40O8
chebi:103697				4-[(4S,5S)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		PEEJAUXHJGOSQX-BALWLHIASA-N	537.648	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC(=CC=C4)F)[C@H](C)CO	InChI=1S/C29H32FN3O4S/c1-20-16-33(21(2)19-34)38(35,36)29-12-11-25(24-9-7-22(15-31)8-10-24)14-27(29)37-28(20)18-32(3)17-23-5-4-6-26(30)13-23/h4-14,20-21,28,34H,16-19H2,1-3H3/t20-,21+,28+/m0/s1	C29H32FN3O4S				lincs	LSM-15041;	;formula	C29H32FN3O4S
chebi:49886		chebi:8864		rimantadine		UBCHPRBFMUDMNC-RMPHRYRLSA-N	179.30188	RIMANTADINE	InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3/t8-,9-,10+,11-,12-/m1/s1	C12H21N	[H]N([H])[C@]([H])(C([H])([H])[H])[C@]12C([H])([H])[C@@]3([H])C([H])([H])[C@]([H])(C([H])([H])[C@]([H])(C3([H])[H])C1([H])[H])C2([H])[H]	(1R)-1-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ethanamine	Rimantadine		chebi:13759		cas	13392-28-4;	;pdbechem	RIM;	;kegg	D08483	C07236;	;formula	C12H21N
chebi:72000				(3E,5Z)-tetradecadienoic acid		Megatomoic acid	(3E,5Z)-tetradeca-3,5-dienoic acid	InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h9-12H,2-8,13H2,1H3,(H,15,16)/b10-9-,12-11+	(E,Z)-tetradeca-3,5-dienoic acid	224.33920	YRUMHTHCEZRHTN-XAZJVICWSA-N	C14:2n-9,11	CCCCCCCC\\C=C/C=C/CC(O)=O	3-trans,5-cis-tetradecadienoic acid	C14H24O2	3E,5Z-Tetradecadienoic acid		chebi:15904	chebi:59202	chebi:26208		formula	C14H24O2;	;lipid_maps_instance	LMFA01030789;	;cas	23400-52-4;	;reaxys	2044458;	;metacyc	CPD0-1159;	;pmid	15291473
chebi:99701				N-[(1R,3R,4aS,9aR)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		468.518	InChI=1S/C26H29FN2O5/c27-17-6-1-3-15(9-17)13-28-24(31)12-19-11-21-20-10-18(29-26(32)16-4-2-5-16)7-8-22(20)34-25(21)23(14-30)33-19/h1,3,6-10,16,19,21,23,25,30H,2,4-5,11-14H2,(H,28,31)(H,29,32)/t19-,21+,23-,25-/m1/s1	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC(=CC=C5)F	OPNBGVGHIKRRPP-RIPRBREISA-N	C26H29FN2O5				lincs	LSM-11080;	;formula	C26H29FN2O5
chebi:71546				norbornane		Norbornylane	Norfenchane	(1s,4s)-bicyclo[2.2.1]heptane	C7H12	C1C[C@@H]2CC[C@H]1C2	Bicyclo(2.2.1)heptane	96.17020	1,4-Endomethylenecyclohexane	1,4-endo-methylenecyclohexane	Norsantane	Norcamphane	Bicyclo[2.2.1]heptane	InChI=1S/C7H12/c1-2-7-4-3-6(1)5-7/h6-7H,1-5H2/t6-,7+	UMRZSTCPUPJPOJ-KNVOCYPGSA-N				wikipedia	Norbornane;	;cas	279-23-2;	;formula	C7H12;	;beilstein	1900379;	;pmid	20939617	22240318;	;reaxys	1900379
chebi:59923				coenzyme alpha-F420-3(6-)		coenzyme alpha-F420-3 hexaanion	alpha-F420-3(6-)	RFMKQXORIIBSKL-LROHGRLLSA-H	C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O	896.65890	C34H37N6O21P	coenzyme alpha-F420-3	5-O-({[(2S)-1-{[(1S)-1-carboxylato-4-{[(1S)-1-carboxylato-4-{[(1S)-1,3-dicarboxylatopropyl]amino}-4-oxobutyl]amino}-4-oxobutyl]amino}-1-oxopropan-2-yl]oxy}phosphinato)-1-deoxy-1-(8-hydroxy-2,4-dioxo-2H-pyrimido[4,5-b]quinolin-3-id-10(4H)-yl)-D-ribitol	alpha-F420-3 hexaanion	InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,42-43,48H,4-9,12-13H2,1H3,(H10,35,36,37,38,39,41,44,45,46,47,49,50,51,52,53,54,55,56,57,58,59)/p-6/t14-,18-,19-,20-,22-,23+,27-/m0/s1		chebi:35754		formula	C34H37N6O21P
chebi:49229				(1S,6R)-gamma-himachalene		1beta,6beta-himachal-4,10-diene	InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14-/m1/s1	PUWNTRHCKNHSAT-ZIAGYGMSSA-N	[H][C@]12CCC(C)=C[C@@]1([H])C(C)(C)CCC=C2C	(4aR,9aS)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene	C15H24	204.35106		chebi:49225		beilstein	1938667;	;formula	C15H24
chebi:62721				Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t20:0/2-OH-24:0)		ZPYWNNAMGBCDCN-KSRHDNSTSA-N	M(IP)2C-C	1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl hydrogen phosphate]	CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC	(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate	C62H121NO26P2	InChI=1S/C62H121NO26P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-43(65)61(79)63-41(45(66)42(64)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)39-84-90(80,81)89-60-56(77)52(73)51(72)55(76)59(60)87-62-57(78)47(68)46(67)44(86-62)40-85-91(82,83)88-58-53(74)49(70)48(69)50(71)54(58)75/h41-60,62,64-78H,3-40H2,1-2H3,(H,63,79)(H,80,81)(H,82,83)/t41-,42?,43?,44+,45-,46+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58-,59+,60+,62?/m0/s1	mannose-(inositol-P)2-ceramide-C	M(IP)2C-3	1358.56280		chebi:65006		formula	C62H121NO26P2
chebi:65860				(2R)-eriodictoyl-7-O-beta-D-glucopyranosiduronic acid		eriodictyol 7-glucuronide	464.37630	O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc1cc(O)c2C(=O)C[C@@H](Oc2c1)c1ccc(O)c(O)c1	C21H20O12	YSORAXGDTRAEMV-ZJIWIORTSA-N	(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranosiduronic acid	(R)-2-(3,4-dihydroxyphenyl)-2,4-dihydro-5-hydroxy-4-oxo-2H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid	InChI=1S/C21H20O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-5,13,16-19,21-24,26-28H,6H2,(H,29,30)/t13-,16+,17+,18-,19+,21-/m1/s1		chebi:15341	chebi:27741		cas	133360-47-1;	;pmid	12130858;	;formula	C21H20O12;	;reaxys	9239386
chebi:119764				6-amino-4-[3-[[4-(4-fluorophenyl)-1-piperazinyl]methyl]-4-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile		C26H27FN6O2	InChI=1S/C26H27FN6O2/c1-16-23-24(21(14-28)25(29)35-26(23)31-30-16)17-3-8-22(34-2)18(13-17)15-32-9-11-33(12-10-32)20-6-4-19(27)5-7-20/h3-8,13,24H,9-12,15,29H2,1-2H3,(H,30,31)	CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=C(C=C3)OC)CN4CCN(CC4)C5=CC=C(C=C5)F	RMRMZYPGKLMUFK-UHFFFAOYSA-N	474.531				lincs	LSM-31208;	;formula	C26H27FN6O2
chebi:115912				N-[(5R,6S,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C27H36FN3O4/c1-6-26(32)29-21-11-12-22-24(13-21)35-17-19(3)31(15-20-9-7-8-10-23(20)28)14-18(2)25(34-5)16-30(4)27(22)33/h7-13,18-19,25H,6,14-17H2,1-5H3,(H,29,32)/t18-,19-,25-/m0/s1	DGGJSEMSEUAJQA-MHPIHPPYSA-N	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)CC3=CC=CC=C3F)C)OC)C	C27H36FN3O4	485.592		chebi:24995		lincs	LSM-27369;	;formula	C27H36FN3O4
chebi:93993				[1-(4-hydroxyphenoxy)-1-phosphonoethyl]phosphonic acid		JKOCAAWWDVHWKB-UHFFFAOYSA-N	C8H12O8P2	298.124	InChI=1S/C8H12O8P2/c1-8(17(10,11)12,18(13,14)15)16-7-4-2-6(9)3-5-7/h2-5,9H,1H3,(H2,10,11,12)(H2,13,14,15)	CC(OC1=CC=C(C=C1)O)(P(=O)(O)O)P(=O)(O)O		chebi:77383		lincs	LSM-4578;	;formula	C8H12O8P2
chebi:15392		chebi:19384	chebi:18439	chebi:10755	chebi:13		(1R)-bornane-2,5-dione		166.21696	(1R,4R)-bornane-2,5-dione	C10H14O2	(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-dione	UDIUFGIXIGLRSM-WKEGUHRASA-N	CC1(C)[C@H]2CC(=O)[C@]1(C)CC2=O	2,5-Diketocamphane	InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m0/s1	(+)-Bornane-2,5-dione		chebi:36775		beilstein	3196616;	;kegg	C03037;	;formula	C10H14O2
chebi:116418				N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-5-(methoxymethyl)-2-furancarboxamide		379.453	InChI=1S/C22H25N3O3/c1-14-7-8-16(11-15(14)2)25-20-6-4-5-19(18(20)12-23-25)24-22(26)21-10-9-17(28-21)13-27-3/h7-12,19H,4-6,13H2,1-3H3,(H,24,26)	CC1=C(C=C(C=C1)N2C3=C(C=N2)C(CCC3)NC(=O)C4=CC=C(O4)COC)C	YRKWRTZXNMAEFK-UHFFFAOYSA-N	C22H25N3O3				lincs	LSM-27872;	;formula	C22H25N3O3
chebi:52155				mitoTracker Orange		C24H24Cl2N2O	[Cl-].CN(C)c1ccc2c(-c3ccc(CCl)cc3)c3ccc(cc3oc2c1)=[N+](C)C	N-{9-[4-(chloromethyl)phenyl]-6-(dimethylamino)-3H-xanthen-3-ylidene}-N-methylmethanaminium chloride	Chloromethyltetramethylrosamine	InChI=1S/C24H24ClN2O.ClH/c1-26(2)18-9-11-20-22(13-18)28-23-14-19(27(3)4)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17;/h5-14H,15H2,1-4H3;1H/q+1;/p-1	9-[4-(chloromethyl)phenyl]-3,6-bis(dimethylamino)-Xanthylium chloride	CMTMRos	FZTMEYOUQQFBJR-UHFFFAOYSA-M	427.36600				formula	C24H24Cl2N2O
chebi:131200				(2S,3R,4R)-2-cyano-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propan-2-yl-1-azetidinecarboxamide		C21H22FN3O2	GQNJFXBZXQABNJ-HSALFYBXSA-N	CC(C)NC(=O)N1[C@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CC=C(C=C3)F)CO	InChI=1S/C21H22FN3O2/c1-13(2)24-21(27)25-18(11-23)20(19(25)12-26)16-5-3-14(4-6-16)15-7-9-17(22)10-8-15/h3-10,13,18-20,26H,12H2,1-2H3,(H,24,27)/t18-,19+,20-/m1/s1	367.417				lincs	LSM-11525;	;formula	C21H22FN3O2
chebi:101619				2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[[oxo(propylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide		UYZCTKNUILRIOW-SQNIBIBYSA-N	375.463	C20H29N3O4	InChI=1S/C20H29N3O4/c1-2-11-22-20(26)23-17-9-8-16(27-18(17)14-24)13-19(25)21-12-10-15-6-4-3-5-7-15/h3-9,16-18,24H,2,10-14H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17+,18+/m1/s1	CCCNC(=O)N[C@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NCCC2=CC=CC=C2				lincs	LSM-12982;	;formula	C20H29N3O4
chebi:29163		chebi:13176	chebi:6309		Thr-tRNA(Thr)		Thr-tRNA(Thr)	L-Threonyl-tRNA(Thr)	C14H24NO12PR2(C5H8O6PR)n		chebi:2651		kegg	C02992;	;formula	C14H24NO12PR2(C5H8O6PR)n
chebi:38362				tariric acid		InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-11,14-17H2,1H3,(H,19,20)	C18H32O2	Telfairiasaeure	6-octadecynoic acid	6-ODYA	CCCCCCCCCCCC#CCCCCC(O)=O	6-ODA	GVZXZHWIIXHZOB-UHFFFAOYSA-N	octadec-6-ynoic acid	Heptadecin-(5)-carbonsaeure	Octadec-6-insaeure	280.44548	Delta(6)-octadecynoic acid	Taririnsaeure		chebi:36034		beilstein	1726530;	;formula	C18H32O2;	;lipid_maps_instance	LMFA01030453;	;cas	544-74-1;	;pmid	5683973	10820107;	;reaxys	1726530
chebi:99271				(3R)-2-[(R)-tert-butylsulfinyl]-N-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-4-[3-(3-pyridinyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CN=CC=C4)C(=O)NCC5=CC=CC=C5F	InChI=1S/C32H33FN4O3S/c1-32(2,3)41(40)37-20-25-17-27(31(39)35-19-24-8-4-5-12-26(24)33)36-30(29(25)28(37)13-15-38)22-10-6-9-21(16-22)23-11-7-14-34-18-23/h4-12,14,16-18,28,38H,13,15,19-20H2,1-3H3,(H,35,39)/t28-,41-/m1/s1	572.695	C32H33FN4O3S	YOONRACURWGVIS-GIEABIOQSA-N				lincs	LSM-10650;	;formula	C32H33FN4O3S
chebi:99570				4-[4-[(2S,3S,4S)-2-cyano-4-(hydroxymethyl)-1-methylsulfonyl-3-azetidinyl]phenyl]-N,N-dimethylbenzamide		DINYZOMRIFESDL-AQNXPRMDSA-N	C21H23N3O4S	InChI=1S/C21H23N3O4S/c1-23(2)21(26)17-10-6-15(7-11-17)14-4-8-16(9-5-14)20-18(12-22)24(19(20)13-25)29(3,27)28/h4-11,18-20,25H,13H2,1-3H3/t18-,19-,20+/m1/s1	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)S(=O)(=O)C)CO	413.492				lincs	LSM-10949;	;formula	C21H23N3O4S
chebi:108829				4-[[[(2S,3S)-9-[[(4-fluoroanilino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	C32H37FN4O6	KTBFUFCVUDUHMK-BNJCFXFUSA-N	592.659	InChI=1S/C32H37FN4O6/c1-20-16-37(21(2)19-38)30(39)15-24-14-27(35-32(42)34-26-10-8-25(33)9-11-26)12-13-28(24)43-29(20)18-36(3)17-22-4-6-23(7-5-22)31(40)41/h4-14,20-21,29,38H,15-19H2,1-3H3,(H,40,41)(H2,34,35,42)/t20-,21+,29+/m0/s1				lincs	LSM-20228;	;formula	C32H37FN4O6
chebi:119604				N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide		504.579	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)C(=O)C4=CN=CC=C4)[C@@H](C)CO	InChI=1S/C28H32N4O5/c1-18-15-32(19(2)17-33)28(35)23-12-21(22-9-5-6-10-24(22)36-4)14-30-26(23)37-25(18)16-31(3)27(34)20-8-7-11-29-13-20/h5-14,18-19,25,33H,15-17H2,1-4H3/t18-,19+,25-/m1/s1	DLWWRBINVHEARI-HHJKRLRDSA-N	C28H32N4O5				lincs	LSM-31050;	;formula	C28H32N4O5
chebi:101951				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C27H36N4O4/c1-18-14-31(15-20-9-11-28-12-10-20)19(2)17-35-24-13-22(29-26(32)21-5-6-21)7-8-23(24)27(33)30(3)16-25(18)34-4/h7-13,18-19,21,25H,5-6,14-17H2,1-4H3,(H,29,32)/t18-,19-,25-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4	480.600	RHXUULWZVSTJED-MPCDZSKCSA-N	C27H36N4O4		chebi:24995		lincs	LSM-13312;	;formula	C27H36N4O4
chebi:95018				(2S)-2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one		C10H17NO3	InChI=1S/C10H17NO3/c1-14-7-10(6-12)9(13)8-2-4-11(10)5-3-8/h8,12H,2-7H2,1H3/t10-/m0/s1	COC[C@]1(C(=O)C2CCN1CC2)CO	199.247	BGBNULCRKBVAKL-JTQLQIEISA-N		chebi:3992		lincs	LSM-6249;	;formula	C10H17NO3
chebi:111752				N-[(2R,3S)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		608.607	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO	PUSPJJJYURZHGK-ATLLOTDBSA-N	C29H35F3N4O7	InChI=1S/C29H35F3N4O7/c1-17-13-36(18(2)15-37)27(39)11-19-10-20(33-26(38)8-9-29(30,31)32)4-6-22(19)43-25(17)14-35(3)28(40)34-21-5-7-23-24(12-21)42-16-41-23/h4-7,10,12,17-18,25,37H,8-9,11,13-16H2,1-3H3,(H,33,38)(H,34,40)/t17-,18+,25-/m0/s1				lincs	LSM-23166;	;formula	C29H35F3N4O7
chebi:66341				UK-3A		LATFDMCUVSRKNK-DKXUYOFUSA-N	InChI=1S/C25H28N2O8/c1-14(2)23(30)35-21-15(3)34-25(32)18(27-22(29)20-19(28)10-7-11-26-20)13-33-24(31)17(21)12-16-8-5-4-6-9-16/h4-11,14-15,17-18,21,28H,12-13H2,1-3H3,(H,27,29)/t15-,17+,18-,21-/m0/s1	484.49840	(3S,6S,7R,8R)-8-benzyl-3-{[(3-hydroxypyridin-2-yl)carbonyl]amino}-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate	CC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@H](COC(=O)[C@@H]1Cc1ccccc1)NC(=O)c1ncccc1O	C25H28N2O8		chebi:25000	chebi:29347		pmid	9510913	20621723	9711246;	;formula	C25H28N2O8;	;reaxys	8124360
chebi:113115				N-[2,5-diethoxy-4-[[ethylamino(sulfanylidene)methyl]amino]phenyl]-2-thiophenecarboxamide		C18H23N3O3S2	CCNC(=S)NC1=C(C=C(C(=C1)OCC)NC(=O)C2=CC=CS2)OCC	LFCOEQGAPUUBFT-UHFFFAOYSA-N	InChI=1S/C18H23N3O3S2/c1-4-19-18(25)21-13-11-14(23-5-2)12(10-15(13)24-6-3)20-17(22)16-8-7-9-26-16/h7-11H,4-6H2,1-3H3,(H,20,22)(H2,19,21,25)	393.526				lincs	LSM-24525;	;formula	C18H23N3O3S2
chebi:99477				N-[(2R,4aS,12aR)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide		OWLQYYZEQLHDAT-JZWVFAODSA-N	C26H32N4O6	CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@H](CC[C@@H](O4)CC(=O)NC5CCCC5)N(C3=O)C	InChI=1S/C26H32N4O6/c1-15-11-20(29-36-15)25(32)28-17-7-10-22-19(12-17)26(33)30(2)21-9-8-18(35-23(21)14-34-22)13-24(31)27-16-5-3-4-6-16/h7,10-12,16,18,21,23H,3-6,8-9,13-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,21+,23+/m1/s1	496.556				lincs	LSM-10856;	;formula	C26H32N4O6
chebi:42390				3-\{(2S)-2-[(2-naphthylsulfonyl)amino]-3-oxo-3-piperazin-1-ylpropyl\}benzenecarboximidamide		465.56908	C24H27N5O3S	ZVDMTWWOKZXJOE-QFIPXVFZSA-N	3-{(2S)-2-[(naphthalen-2-ylsulfonyl)amino]-3-oxo-3-piperazin-1-ylpropyl}benzenecarboximidamide	InChI=1S/C24H27N5O3S/c25-23(26)20-7-3-4-17(14-20)15-22(24(30)29-12-10-27-11-13-29)28-33(31,32)21-9-8-18-5-1-2-6-19(18)16-21/h1-9,14,16,22,27-28H,10-13,15H2,(H3,25,26)/t22-/m0/s1	N-ALPHA-(2-NAPHTHYLSULFONYL)-3-AMIDINO-L-PHENYLALANINE PIPERAZIDE	[H]\\N=C(\\N([H])[H])c1c([H])c([H])c([H])c(c1[H])C([H])([H])[C@]([H])(N([H])S(=O)(=O)c1c([H])c([H])c2c([H])c([H])c([H])c([H])c2c1[H])C(=O)N1C([H])([H])C([H])([H])N([H])C([H])([H])C1([H])[H]		chebi:35358		pdbechem	FD3;	;formula	C24H27N5O3S
chebi:2639		chebi:47210		amiloride		C6H8ClN7O	3,5-diamino-N-[amino(imino)methyl]-6-chloropyrazine-2-carboxamide	amiloridum	amilorida	3,5-diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide	N-Amidino-3,5-diamino-6-chloropyrazinecarboxamide	amiloride	Amiloride	NC(=N)NC(=O)c1nc(Cl)c(N)nc1N	XSDQTOBWRPYKKA-UHFFFAOYSA-N	InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)	229.62700		chebi:29347		wikipedia	Amiloride;	;pdbechem	AMR;	;kegg	C06821	D07447;	;formula	C6H8ClN7O;	;beilstein	616612;	;patent	BE639386	US3313813;	;lincs	LSM-4194;	;reaxys	657410;	;cas	2609-46-3;	;hmdb	HMDB14732;	;drugbank	DB00594;	;pmid	9124403	16020936	24410943	24419567
chebi:5014				fenvalerate		alpha-cyano-m-phenoxybenzyl 2-(p-chlorophenyl)-3-methylbutyrate	Fenvalerate	InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3	alpha-cyano-(3-phenoxyphenyl)methyl-4-chloro-alpha-(1-methylethyl)benzeneacetate	alpha-cyano-3-phenoxybenzyl 2-(4-chlorophenyl)-3-methylbutyrate	phenvalerate	C25H22ClNO3	419.89982	CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1	Pydrin	cyano(3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate	NYPJDWWKZLNGGM-UHFFFAOYSA-N		chebi:33308	chebi:35618		cas	51630-58-1;	;beilstein	2025982;	;kegg	C10988	D07952;	;reaxys	2025982;	;formula	C25H22ClNO3
chebi:129749				2-(dimethylamino)-1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-methylsulfonyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		InChI=1S/C23H34N4O5S/c1-24(2)13-20(29)27-15-23(8-10-26(11-9-23)33(5,30)31)21-17-7-6-16(32-4)12-18(17)25(3)22(21)19(27)14-28/h6-7,12,19,28H,8-11,13-15H2,1-5H3/t19-/m1/s1	478.607	FSKDQLZOIAFXNF-LJQANCHMSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)S(=O)(=O)C)C(=O)CN(C)C)CO	C23H34N4O5S				lincs	LSM-41300;	;formula	C23H34N4O5S
chebi:78897				trypan blue		960.80500	C.I. 23850	GLNADSQYFUSGOU-GPTZEZBUSA-J	Sodium ditolyl-diazobis-8-amino-1-naphthol-3,6-disulfonate	Niagara blue 3B	C34H24N6O14S4.4Na	Sodium ditolyldisazobis-8-amino-1-naphthol-3,6-disulfonate	C.I. Direct Blue 14	InChI=1S/C34H28N6O14S4.4Na/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-37+,40-38+;;;;	direct blue 14	[Na+].[Na+].[Na+].[Na+].Cc1cc(ccc1\\N=N\\c1c(O)c2c(N)cc(cc2cc1S([O-])(=O)=O)S([O-])(=O)=O)-c1ccc(\\N=N\\c2c(O)c3c(N)cc(cc3cc2S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1	C.I. Direct Blue 14, tetrasodium salt	C34H24N6Na4O14S4	Sodium ditolyldisazobis-8-amino-1-naphthol-3,6-disulphonate	tetrasodium 3,3'-[(3,3'-dimethylbiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis(5-amino-4-hydroxynaphthalene-2,7-disulfonate)				wikipedia	Trypan_blue;	;kegg	C19307;	;formula	C34H24N6Na4O14S4	C34H24N6O14S4.4Na;	;cas	72-57-1;	;pmid	25840295	24464534	24519684	24238944	24643390	24652322	24512297	25815522	26379749	26529666	24867494	25717323	23889365;	;reaxys	4360496
chebi:65152				beta-D-Galp3S-(1->4)-beta-D-Glcp6S		3-O-sulfo-beta-D-galactosyl-(1->4)-6-O-sulfo-beta-D-glucose	6-O-sulfo-4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranose	YJURKKLJSPITFZ-QFKDBGNMSA-N	beta-D-Gal3S-(1->4)-beta-D-Glc6S	502.42300	[3OSO3]Galbeta1-4(6OSO3)Glcbeta	3-O-sulfo-beta-D-galactopyranosyl-(1->4)-6-O-sulfo-beta-D-glucopyranose	C12H22O17S2	InChI=1S/C12H22O17S2/c13-1-3-5(14)10(29-31(22,23)24)8(17)12(27-3)28-9-4(2-25-30(19,20)21)26-11(18)7(16)6(9)15/h3-18H,1-2H2,(H,19,20,21)(H,22,23,24)/t3-,4-,5+,6-,7-,8-,9-,10+,11-,12+/m1/s1	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@H](O)[C@@H](OS(O)(=O)=O)[C@H]1O		chebi:37909		pmid	19443021	25568069;	;formula	C12H22O17S2
chebi:73525				Leu-Ala-Ser		LAS	289.32810	L-leucyl-L-alanyl-L-serine	InChI=1S/C12H23N3O5/c1-6(2)4-8(13)11(18)14-7(3)10(17)15-9(5-16)12(19)20/h6-9,16H,4-5,13H2,1-3H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8-,9-/m0/s1	L-Leu-L-Ala-L-Ser	BQSLGJHIAGOZCD-CIUDSAMLSA-N	CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(O)=O	L-A-S	C12H23N3O5		chebi:47923		formula	C12H23N3O5
chebi:104481				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		InChI=1S/C31H35N5O4S/c1-20-16-36(17-22-8-7-13-32-15-22)21(2)19-40-26-14-23(11-12-24(26)31(38)35(3)18-27(20)39-4)33-29(37)30-34-25-9-5-6-10-28(25)41-30/h5-15,20-21,27H,16-19H2,1-4H3,(H,33,37)/t20-,21-,27+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CN=CC=C5	HCXQDEKJJPGAJR-NOMHHCBYSA-N	573.708	C31H35N5O4S		chebi:24995		lincs	LSM-15845;	;formula	C31H35N5O4S
chebi:61597				[8)-alpha-Neu5Ac-(2->]6		C66H104N6O49	[alpha-Neu5Ac-(2->8)]6	QZDLNRIFYKAUMD-LMWMMHCLSA-N	1765.54280	[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac	InChI=1S/C66H104N6O49/c1-19(79)67-37-25(85)7-61(110,55(98)99)116-50(37)44(93)32(14-74)111-63(57(102)103)9-27(87)39(69-21(3)81)52(118-63)46(95)34(16-76)113-65(59(106)107)11-29(89)41(71-23(5)83)54(120-65)48(97)36(18-78)115-66(60(108)109)12-30(90)42(72-24(6)84)53(121-66)47(96)35(17-77)114-64(58(104)105)10-28(88)40(70-22(4)82)51(119-64)45(94)33(15-75)112-62(56(100)101)8-26(86)38(68-20(2)80)49(117-62)43(92)31(91)13-73/h25-54,73-78,85-97,110H,7-18H2,1-6H3,(H,67,79)(H,68,80)(H,69,81)(H,70,82)(H,71,83)(H,72,84)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/t25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,61+,62+,63+,64+,65+,66+/m0/s1		chebi:61599		pmid	2457648	2579148;	;formula	C66H104N6O49
chebi:42090				L-threitol		D-TREITOL	122.11980	OC[C@H](O)[C@@H](O)CO	InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1	C4H10O4	L-threo-tetritol	UNXHWFMMPAWVPI-IMJSIDKUSA-N	(2S,3S)-butane-1,2,3,4-tetrol	L-threitol		chebi:26981		pdbechem	DTL;	;formula	C4H10O4;	;gmelin	1971390;	;beilstein	1719754	5725953	4652748;	;drugbank	DB03278;	;pmid	16901854	15639248	7925706	16671745;	;reaxys	1719754
chebi:121446				4-[[2-furanyl(oxo)methyl]amino]benzoic acid propan-2-yl ester		273.284	C15H15NO4	CC(C)OC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CO2	GVTANYIIXVAFOB-UHFFFAOYSA-N	InChI=1S/C15H15NO4/c1-10(2)20-15(18)11-5-7-12(8-6-11)16-14(17)13-4-3-9-19-13/h3-10H,1-2H3,(H,16,17)				lincs	LSM-32889;	;formula	C15H15NO4
chebi:69875				ajugamarin H1		(1S)-2-[(1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-{[(2S)-2-methylbutanoyl]oxy}octahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2E)-2-methylbut-2-enoate	CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](OC(=O)C(\\C)=C\\C)C3=CC(=O)OC3)[C@@H]12)OC(C)=O	YUTIPMUBYJJHKA-LZLNCZMXSA-N	C34H48O11	632.73830	InChI=1S/C34H48O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h10,14,19,21,25-27,29H,9,11-13,15-18H2,1-8H3/b20-10+/t19-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1		chebi:47622	chebi:133131	chebi:50523	chebi:49193		cas	122616-88-0;	;pmid	21682262;	;formula	C34H48O11;	;reaxys	6035962
chebi:61904				isethionate		2-hydroxyethane-1-sulfonate	InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)/p-1	C2H5O4S	Isethionate(1-)	2-Hydroxyethanesulfonate(1-)	125.12400	SUMDYPCJJOFFON-UHFFFAOYSA-M	OCCS([O-])(=O)=O		chebi:62081		metacyc	CPD-3745;	;formula	C2H5O4S
chebi:129481				1-cyclohexyl-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		ANNRRBNONSWPEH-YPMZNXIVSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	InChI=1S/C36H46N4O5/c1-25-21-40(26(2)24-41)35(42)31-15-10-16-32(38-36(43)37-28-11-6-4-7-12-28)34(31)45-33(25)23-39(3)22-27-17-19-30(20-18-27)44-29-13-8-5-9-14-29/h5,8-10,13-20,25-26,28,33,41H,4,6-7,11-12,21-24H2,1-3H3,(H2,37,38,43)/t25-,26+,33-/m1/s1	614.776	C36H46N4O5		chebi:35618		lincs	LSM-41032;	;formula	C36H46N4O5
chebi:16042		chebi:5605	chebi:14384		halide anion		halide(1-)	halide ions	halides	halide anions	X	halogen anion	Halide	halide	HX				kegg	C00462;	;formula	X
chebi:27494		chebi:26722	chebi:9197		sophoraisoflavanone A		COc1c(ccc(O)c1CC=C(C)C)C1COC2C=C(O)C=C(O)C2C1=O	Sophoraisoflavanone A	InChI=1S/C21H24O6/c1-11(2)4-5-14-16(23)7-6-13(21(14)26-3)15-10-27-18-9-12(22)8-17(24)19(18)20(15)25/h4,6-9,15,18-19,22-24H,5,10H2,1-3H3	C21H24O6	GBQGFJSECZVLKZ-UHFFFAOYSA-N	5,7-dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-2,3,4a,8a-tetrahydro-4H-chromen-4-one	372.41170		chebi:72739	chebi:72740		kegg	C10530;	;formula	C21H24O6;	;lipid_maps_instance	LMPK12050480;	;cas	69573-59-7;	;reaxys	1667139;	;knapsack	C00002573;	;pmid	15636183	19557362	11705451	17658714
chebi:102866				LSM-14212		KFLLAZWDLYDTFJ-IABYTQIASA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)C6=CC=CC=C6N2C)[C@H](C)CO	598.690	InChI=1S/C34H38N4O6/c1-21-16-38(22(2)18-39)33(40)32-31(26-11-7-8-12-27(26)37(32)4)25-10-6-5-9-23(25)19-42-30(21)17-36(3)34(41)35-24-13-14-28-29(15-24)44-20-43-28/h5-15,21-22,30,39H,16-20H2,1-4H3,(H,35,41)/t21-,22+,30+/m0/s1	C34H38N4O6		chebi:46867		lincs	LSM-14212;	;formula	C34H38N4O6
chebi:8573				Protein serine D-xyloside		262.217	C9H14N2O7R2	O[C@@H]1CO[C@@H](OC[C@H](NC([*])=O)C(=O)N[*])[C@H](O)[C@H]1O	Protein serine D-xyloside				kegg	C03637;	;formula	C9H14N2O7R2
chebi:99135				LSM-10514		CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CCCC4)[C@@H]1N2C(=O)NC5=CC=CC=C5)CO	HXGRDUONOGFVHC-LGKPFJOYSA-N	InChI=1S/C26H30N4O4/c1-28(2)25(33)22-19(15-31)21-14-29-20(13-12-18(24(29)32)16-8-6-7-9-16)23(22)30(21)26(34)27-17-10-4-3-5-11-17/h3-5,8,10-13,19,21-23,31H,6-7,9,14-15H2,1-2H3,(H,27,34)/t19-,21-,22+,23+/m1/s1	C26H30N4O4	462.542				lincs	LSM-10514;	;formula	C26H30N4O4
chebi:69491				Smardaesidin E, (rel)-		rel-7alpha,9alpha,12alpha-trihydroxy-6beta,20-epoxyisopimara-8(14),15-dien-20-one	348.43330	GMBCLCQVLOXAGM-JFNPQPDZSA-N	[H][C@@]12[C@@H]3OC(=O)[C@@]1(CCCC2(C)C)[C@@]1(O)C[C@H](O)[C@](C)(C=C)C=C1[C@@H]3O	InChI=1S/C20H28O5/c1-5-18(4)9-11-13(22)14-15-17(2,3)7-6-8-19(15,16(23)25-14)20(11,24)10-12(18)21/h5,9,12-15,21-22,24H,1,6-8,10H2,2-4H3/t12-,13-,14+,15-,18+,19-,20+/m0/s1	C20H28O5		chebi:37581		pmid	21999655;	;formula	C20H28O5
chebi:60				(+)-trans-Piperitenol		154.250	(+)-trans-Piperitenol	C10H18O	CC(C)[C@H]1CCC(C)=C[C@@H]1O	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10+/m1/s1	HPOHAUWWDDPHRS-ZJUUUORDSA-N				kegg	C03039;	;knapsack	C00010926;	;formula	C10H18O
chebi:128230				2-[(3S,6aS,8S,10aS)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide		C25H30ClFN2O4	C1C[C@H]2[C@@H](COC[C@H](CN2CC3=CC=C(C=C3)Cl)O)O[C@@H]1CC(=O)NCC4=CC(=CC=C4)F	476.969	InChI=1S/C25H30ClFN2O4/c26-19-6-4-17(5-7-19)13-29-14-21(30)15-32-16-24-23(29)9-8-22(33-24)11-25(31)28-12-18-2-1-3-20(27)10-18/h1-7,10,21-24,30H,8-9,11-16H2,(H,28,31)/t21-,22-,23-,24+/m0/s1	KQYUNFJNSHJWKC-NEWJYFPISA-N				lincs	LSM-39785;	;formula	C25H30ClFN2O4
chebi:120171				N-[(2S,3S,6S)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide		InChI=1S/C20H28FN3O4/c1-24(2)11-5-10-22-19(26)12-14-8-9-17(18(13-25)28-14)23-20(27)15-6-3-4-7-16(15)21/h3-4,6-9,14,17-18,25H,5,10-13H2,1-2H3,(H,22,26)(H,23,27)/t14-,17+,18-/m1/s1	C20H28FN3O4	XEUNAZXFOLKMJY-FHLIZLRMSA-N	CN(C)CCCNC(=O)C[C@H]1C=C[C@@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2F	393.453				lincs	LSM-31614;	;formula	C20H28FN3O4
chebi:132598				phosphatidylethanolamine 40:9		Phosphatidylethanolamine(40:9)	C45H72NO8P	269.146	PE(40:9)	PE 40:9	[C@@H](COC(=O)*)(COP(OCC[NH3+])(=O)[O-])OC(=O)*		chebi:64612		formula	C45H72NO8P
chebi:34615				Cefazolin sodium hydrate		C14H13N8O4S3.Na.5H2O	Cefazolin sodium hydrate				cas	115850-11-8;	;kegg	D02226;	;formula	C14H13N8O4S3.Na.5H2O
chebi:103925				N-(3-fluoro-4-methylphenyl)-4-[3-(4-methyl-1-piperidinyl)propylamino]-3-nitrobenzamide		InChI=1S/C23H29FN4O3/c1-16-8-12-27(13-9-16)11-3-10-25-21-7-5-18(14-22(21)28(30)31)23(29)26-19-6-4-17(2)20(24)15-19/h4-7,14-16,25H,3,8-13H2,1-2H3,(H,26,29)	428.501	CC1CCN(CC1)CCCNC2=C(C=C(C=C2)C(=O)NC3=CC(=C(C=C3)C)F)[N+](=O)[O-]	C23H29FN4O3	DBJNKIOTKAPNHU-UHFFFAOYSA-N		chebi:22702		lincs	LSM-15278;	;formula	C23H29FN4O3
chebi:106505				N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		InChI=1S/C25H39N3O4/c1-17-14-27(3)18(2)16-32-22-13-20(26-24(29)19-9-7-6-8-10-19)11-12-21(22)25(30)28(4)15-23(17)31-5/h11-13,17-19,23H,6-10,14-16H2,1-5H3,(H,26,29)/t17-,18+,23-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C	445.596	C25H39N3O4	VAJTWMVZCANAHM-IXFSTUDKSA-N		chebi:24995		lincs	LSM-17863;	;formula	C25H39N3O4
chebi:33885		chebi:40543	chebi:22384	chebi:33884		alpha-D-galacturonic acid		AEMOLEFTQBMNLQ-BKBMJHBISA-N	alpha-D-galactopyranuronic acid	194.13940	C6H10O7	O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O	InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1		chebi:4153		beilstein	1285547;	;pdbechem	ADA;	;gmelin	1221534;	;reaxys	1285547;	;formula	C6H10O7
chebi:34165				16-Ketoestradiol		16-Ketoestradiol	286.366	C18H22O3	InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,17,19,21H,2,4,6-7,9H2,1H3/t13-,14-,15+,17+,18+/m1/s1	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(=O)[C@@H]2O	16-Oxo-17beta-estradiol	KJDGFQJCHFJTRH-YONAWACDSA-N		chebi:47786		cas	566-75-6;	;kegg	C14383;	;formula	C18H22O3
chebi:125445				3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol		CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C	C27H44O2	JWUBBDSIWDLEOM-UHFFFAOYSA-N	InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3	400.638				lincs	LSM-36936;	;formula	C27H44O2
chebi:118736				N-[(2R,3S,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		C1=CC(=CN=C1)C(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	C21H21Cl2N3O4	InChI=1S/C21H21Cl2N3O4/c22-16-5-3-13(8-17(16)23)10-25-20(28)9-15-4-6-18(19(12-27)30-15)26-21(29)14-2-1-7-24-11-14/h1-8,11,15,18-19,27H,9-10,12H2,(H,25,28)(H,26,29)/t15-,18-,19-/m0/s1	NAYAIYZQZRPBRZ-SNRMKQJTSA-N	450.316		chebi:25529		lincs	LSM-30185;	;formula	C21H21Cl2N3O4
chebi:113132				LSM-24543		CLHCQUDCQDMFRG-UHFFFAOYSA-N	COC1=CC(=C(C=C1)OC)C2C3=C(C4=CC=CC=C4CC3)N=C5N2C(=O)C(=CC6=CC(=CC=C6)O)S5	InChI=1S/C29H24N2O4S/c1-34-20-11-13-24(35-2)23(16-20)27-22-12-10-18-7-3-4-9-21(18)26(22)30-29-31(27)28(33)25(36-29)15-17-6-5-8-19(32)14-17/h3-9,11,13-16,27,32H,10,12H2,1-2H3	496.579	C29H24N2O4S				lincs	LSM-24543;	;formula	C29H24N2O4S
chebi:29033		chebi:49599	chebi:21129	chebi:13319	chebi:24876	chebi:13321	chebi:34754		iron(2+)		Iron(2+)	55.84500	iron(2+)	FE (II) ION	InChI=1S/Fe/q+2	Ferrous ion	iron ion(2+)	[Fe++]	CWYNVVGOOAEACU-UHFFFAOYSA-N	iron(II) cation	Fe(2+)	Fe2+	Fe	Fe(II)	iron(2+) ion		chebi:24875		cas	15438-31-0;	;pdbechem	FE2;	;kegg	C14818;	;gmelin	6845;	;formula	Fe
chebi:126692				(6R,7R,8S)-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		432.448	RBGWWDWZZPGPAM-QZNHQXDQSA-N	C24H21FN4O3	InChI=1S/C24H21FN4O3/c25-18-3-1-2-17(10-18)15-4-6-16(7-5-15)23-20-12-28(13-22(31)29(20)21(23)14-30)24(32)19-11-26-8-9-27-19/h1-11,20-21,23,30H,12-14H2/t20-,21+,23+/m0/s1	C1[C@H]2[C@H]([C@H](N2C(=O)CN1C(=O)C3=NC=CN=C3)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F				lincs	LSM-38255;	;formula	C24H21FN4O3
chebi:31800				Manidipine dihydrochloride		Manidipine dihydrochloride	Manidipine hydrochloride	Calslot (TN)	C35H38N4O6.2HCl				cas	89226-75-5;	;kegg	D01553;	;formula	C35H38N4O6.2HCl
chebi:80930				Costatone		InChI=1S/C10H12Br2Cl2O2/c1-5(4-13)8-3-7(14)6(2)10(15,16-8)9(11)12/h4,8-9,15H,3H2,1-2H3/b5-4-/t8-,10+/m0/s1	394.91500	C10H12Br2Cl2O2	CVIPXLIMSIYMFK-BJLGHUSZSA-N	C\\C([C@@H]1CC(Cl)=C(C)[C@@](O)(O1)C(Br)Br)=C\\Cl				cas	63023-59-6;	;kegg	C17104;	;knapsack	C00010402;	;formula	C10H12Br2Cl2O2
chebi:121011				N-[4-(4-ethylphenyl)-2-thiazolyl]carbamic acid phenyl ester		CCC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)OC3=CC=CC=C3	C18H16N2O2S	324.399	QRANLPFERFBRNN-UHFFFAOYSA-N	InChI=1S/C18H16N2O2S/c1-2-13-8-10-14(11-9-13)16-12-23-17(19-16)20-18(21)22-15-6-4-3-5-7-15/h3-12H,2H2,1H3,(H,19,20,21)		chebi:35618		lincs	LSM-32454;	;formula	C18H16N2O2S
chebi:113716				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		InChI=1S/C30H34N4O6/c1-19-14-34(20(2)17-35)30(37)24-13-23(32-29(36)22-8-10-31-11-9-22)5-7-25(24)40-28(19)16-33(3)15-21-4-6-26-27(12-21)39-18-38-26/h4-13,19-20,28,35H,14-18H2,1-3H3,(H,32,36)/t19-,20+,28+/m0/s1	VPWIZKHQYUSQSD-TWUWCHPWSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	C30H34N4O6	546.615				lincs	LSM-25148;	;formula	C30H34N4O6
chebi:32665				L-glutaminate		L-glutaminate	145.13664	ZDXPYRJPNDTMRX-VKHMYHEASA-M	C5H9N2O3	L-glutamine anion	N[C@@H](CCC(N)=O)C([O-])=O	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/t3-/m0/s1	(2S)-2,5-diamino-5-oxopentanoate		chebi:59814	chebi:32678		gmelin	327924;	;formula	C5H9N2O3
chebi:126125				(2S)-2-[(4S,5R)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		YIDCJSIMEGPZQS-BXWFABGCSA-N	409.545	C20H31N3O4S	InChI=1S/C20H31N3O4S/c1-15-13-23(16(2)14-24)28(25,26)20-9-8-17(7-6-10-22(4)5)11-18(20)27-19(15)12-21-3/h8-9,11,15-16,19,21,24H,10,12-14H2,1-5H3/t15-,16-,19-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CNC)[C@@H](C)CO		chebi:35618		lincs	LSM-37692;	;formula	C20H31N3O4S
chebi:124132				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		InChI=1S/C26H35N5O5/c1-16(2)28-26(35)30(5)14-23-17(3)13-31(18(4)15-32)25(34)21-12-20(6-7-22(21)36-23)29-24(33)19-8-10-27-11-9-19/h6-12,16-18,23,32H,13-15H2,1-5H3,(H,28,35)(H,29,33)/t17-,18-,23-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	497.588	KQKNLAIOLKLINJ-BSRJHKFKSA-N	C26H35N5O5		chebi:25529		lincs	LSM-35574;	;formula	C26H35N5O5
chebi:87148				(Z)-13-methyltetradec-2-enoic acid		cis-13-methyltetradec-2-enoic acid	C10	240.382	C15H28O2	C(CCCCCC/C=C\\C(=O)O)CCC(C)C	(2Z)-13-methyltetradec-2-enoic acid	HNGBGNIRFVZXOQ-QBFSEMIESA-N	InChI=1S/C15H28O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h11,13-14H,3-10,12H2,1-2H3,(H,16,17)/b13-11-		chebi:15904	chebi:79020	chebi:25413		formula	C15H28O2
chebi:109810				4-(methoxymethyl)-6-methyl-2-(4-phenyl-1-piperazinyl)-3-pyridinecarbonitrile		322.405	C19H22N4O	InChI=1S/C19H22N4O/c1-15-12-16(14-24-2)18(13-20)19(21-15)23-10-8-22(9-11-23)17-6-4-3-5-7-17/h3-7,12H,8-11,14H2,1-2H3	SGSDAYHACHGJRA-UHFFFAOYSA-N	CC1=NC(=C(C(=C1)COC)C#N)N2CCN(CC2)C3=CC=CC=C3				lincs	LSM-21238;	;formula	C19H22N4O
chebi:92517				N-[3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]acetamide		C16H14N2O2S2	IMPABEWSEMMGHP-UHFFFAOYSA-N	InChI=1S/C16H14N2O2S2/c1-9(19)17-15-14(10-6-7-20-8-13(10)22-15)16-18-11-4-2-3-5-12(11)21-16/h2-5H,6-8H2,1H3,(H,17,19)	330.427	CC(=O)NC1=C(C2=C(S1)COCC2)C3=NC4=CC=CC=C4S3				lincs	LSM-2647;	;formula	C16H14N2O2S2
chebi:40821				[(6-amino-9H-purin-9-yl)-[5-Fluoro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole]-4'yl]methyl dihydrogen phosphate		InChI=1S/C17H17BFN5O8P/c19-9-1-2-10-8(3-9)4-28-18(10)31-13-11(5-29-33(25,26)27)30-17(14(13)32-18)24-7-23-12-15(20)21-6-22-16(12)24/h1-3,6-7,11,13-14,17H,4-5H2,(H2,20,21,22)(H2,25,26,27)/q-1/t11-,13-,14-,17-,18+/m1/s1	C17H17BFN5O8P	[(6-AMINO-9H-PURIN-9-YL)-[5-FLUORO-1,3-DIHYDRO-1-HYDROXY-2,1-BENZOXABOROLE]-4'YL]METHYL DIHYDROGEN PHOSPHATE	480.12894	[H]OP(=O)(O[H])OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c(nc([H])nc23)N([H])[H])[C@]2([H])O[B@@-]3(OC([H])([H])c4c([H])c(F)c([H])c([H])c34)O[C@]12[H]	ZLSXXTYLUMEAGG-LBTDBDNISA-N				pdbechem	ANZ;	;formula	C17H17BFN5O8P
chebi:118467				2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]acetic acid methyl ester		C17H21F3N2O5	InChI=1S/C17H21F3N2O5/c1-26-15(24)8-12-6-7-13(14(9-23)27-12)22-16(25)21-11-4-2-10(3-5-11)17(18,19)20/h2-5,12-14,23H,6-9H2,1H3,(H2,21,22,25)/t12-,13-,14+/m0/s1	390.355	HFDKIVHAHGCNSH-MELADBBJSA-N	COC(=O)C[C@@H]1CC[C@@H]([C@H](O1)CO)NC(=O)NC2=CC=C(C=C2)C(F)(F)F				lincs	LSM-29916;	;formula	C17H21F3N2O5
chebi:63013				beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp		N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-D-glucose	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	(Gal)2 (GalNAc)1 (Glc)1	707.62960	beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-Glc	C26H45NO21	InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)12(33)7(2-28)43-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-10(5-31)45-25(18(39)16(21)37)46-20-9(4-30)42-23(41)17(38)15(20)36/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14-,15-,16-,17-,18-,19-,20-,21+,22+,23?,24+,25+,26-/m1/s1	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O	GalNAcbeta1-3Galalpha1-4Galbeta1-4Glc	JMPCSGHAAIDYIN-WASRWFGHSA-N	globotetraose	GalNAcbeta1-3Galalpha1-4Galbeta1-4Glc~OH				kegg	G02369;	;pmid	2456994;	;formula	C26H45NO21;	;reaxys	9466242
chebi:88695				5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide		C=1(C=C(C=CC1O[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)C(=O)O)CC3OC(CC3)=O)O	384.335	OTBJYBQGMPICIK-GHPVWUPISA-N	(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{2-hydroxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid	InChI=1S/C17H20O10/c18-9-6-7(5-8-2-4-11(19)25-8)1-3-10(9)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h1,3,6,8,12-15,17-18,20-22H,2,4-5H2,(H,23,24)/t8?,12-,13-,14+,15-,17+/m1/s1	C17H20O10		chebi:24302		hmdb	HMDB59989;	;pmid	22827565;	;formula	C17H20O10
chebi:130706				[(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone		C27H30N2O3	LSXHZKGIQBOBSG-DFCKQENNSA-N	COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)N[C@@H]([C@H]4[C@@H]3N(CC4)C(=O)C5CCCC5)CO	InChI=1S/C27H30N2O3/c1-32-21-11-8-18(9-12-21)6-7-19-10-13-24-23(16-19)26-22(25(17-30)28-24)14-15-29(26)27(31)20-4-2-3-5-20/h8-13,16,20,22,25-26,28,30H,2-5,14-15,17H2,1H3/t22-,25+,26-/m0/s1	430.540				lincs	LSM-42255;	;formula	C27H30N2O3
chebi:64790				tetrahydro-4-hydroxyphenylpyruvate		InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)/p-1	tetrahydro-4-hydroxyphenylpyruvate	1,2,3,4-tetrahydro-4-hydroxyphenylpyruvate	183.18120	OC1CCC(CC(=O)C([O-])=O)C=C1	C9H11O4	H4HPP	ABMPOYCAXJZJJB-UHFFFAOYSA-M	3-(4-hydroxycyclohex-2-enyl)-2-oxopropanoate	3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoate		chebi:35179		metacyc	CPD8J2-6;	;formula	C9H11O4
chebi:90275				lactucopicrin		Lactupicrin	C23H22O7	InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1	UMVSOHBRAQTGQI-XGARDCMYSA-N	Lactopicrin	410.417	(+)-Lactucopicrin	OCC1=CC(=O)C2=C(C)C[C@@H]([C@]3(C(=C)C(=O)O[C@@]3([C@@]12[H])[H])[H])OC(=O)CC=4C=CC(O)=CC4	(3aR,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl (4-hydroxyphenyl)acetate		chebi:15734	chebi:37667	chebi:36130	chebi:51689		wikipedia	Lactucopicrin;	;hmdb	HMDB35828;	;formula	C23H22O7;	;cas	65725-11-3;	;pmid	10858433	16621374	15507374;	;knapsack	C00003312;	;reaxys	1358541
chebi:105246				5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]-2-[(3-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one		440.535	C28H28N2O3	InChI=1S/C28H28N2O3/c1-20-7-4-8-21(17-20)18-29-16-14-23-24(28(29)32)11-5-13-26(23)33-19-27(31)30-15-6-10-22-9-2-3-12-25(22)30/h2-5,7-9,11-13,17H,6,10,14-16,18-19H2,1H3	RKDMRRYYCOSMEG-UHFFFAOYSA-N	CC1=CC(=CC=C1)CN2CCC3=C(C2=O)C=CC=C3OCC(=O)N4CCCC5=CC=CC=C54				lincs	LSM-16609;	;formula	C28H28N2O3
chebi:106510				2-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=NC=C3	C26H34N4O6	UUMXXNLKKOYIII-PMAPCBKXSA-N	498.572	InChI=1S/C26H34N4O6/c1-17-13-30(25(32)19-8-10-27-11-9-19)18(2)15-36-22-7-6-20(28-24(31)16-34-4)12-21(22)26(33)29(3)14-23(17)35-5/h6-12,17-18,23H,13-16H2,1-5H3,(H,28,31)/t17-,18-,23-/m1/s1		chebi:24995		lincs	LSM-17868;	;formula	C26H34N4O6
chebi:77907				hydroxyversicolorone(1-)		InChI=1S/C20H16O8/c1-7(21)2-3-9-15-13(28-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3/p-1/t9-,20-/m0/s1	383.32880	CC(=O)CC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c12	JGXCLZAVTLWCBF-LXGOIASLSA-M	C20H15O8	1'-hydroxyversicolorone	(2S,3S)-2,4,6-trihydroxy-5,10-dioxo-3-(3-oxobutyl)-2,3,5,10-tetrahydroanthra[2,3-b]furan-8-olate				formula	C20H15O8
chebi:79182				18-hydroxystearic acid		OCCCCCCCCCCCCCCCCCC(O)=O	omega-hydroxyoctadecanoic acid	InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21)	300.47660	C18H36O3	18-hydroxyoctadecanoic acid	VLHZUYUOEGBBJB-UHFFFAOYSA-N	omega-hydroxystearic acid		chebi:15904	chebi:10615		reaxys	1789809;	;pmid	15846120;	;formula	C18H36O3;	;lipid_maps_instance	LMFA02000136
chebi:75575				1-alpha-linolenoyl-sn-glycerol		C21H36O4	1-(9Z,12Z,15Z)-octadecatrienoyl-sn-glycerol	352.50810	MG (18:3(n-3)/0:0/0:0)	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@@H](O)CO	InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-/t20-/m0/s1	(2S)-2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	sn-1-monolinolenoylglycerol	GGJRAQULURVTAJ-IWFQAGGASA-N		chebi:64683	chebi:75610		reaxys	21741359;	;formula	C21H36O4
chebi:80096				delta7-Avenasterol		C\\C=C(\\CC[C@@H](C)C1CCC2C3=CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C	412.69080	C29H48O	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22-23,25-27,30H,8-10,12-18H2,1-6H3/b21-7-/t20-,22?,23+,25?,26?,27?,28+,29-/m1/s1	MCWVPSBQQXUCTB-RFOHPFAESA-N				kegg	C15782;	;knapsack	C00007322;	;formula	C29H48O
chebi:107098				LSM-18452		COC1=CC=CC=C1NC(=O)CN2C3=C(C=C(C=C3)F)C4=C2C(=O)N5CCSC5=N4	MJIKQZYDJKDBGN-UHFFFAOYSA-N	C21H17FN4O3S	424.450	InChI=1S/C21H17FN4O3S/c1-29-16-5-3-2-4-14(16)23-17(27)11-26-15-7-6-12(22)10-13(15)18-19(26)20(28)25-8-9-30-21(25)24-18/h2-7,10H,8-9,11H2,1H3,(H,23,27)				lincs	LSM-18452;	;formula	C21H17FN4O3S
chebi:66857				phosphatidylcholine 36:1		C44H86NO8P	phosphatidylcholine(36:1)	PC(36:1)	PC 36:1	788.12930	GPCho(36:1)		chebi:57643		pmid	19956342;	;formula	C44H86NO8P
chebi:68045				rel-(3R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-3-hydroxy-4-methoxy-5b,8,8,11a,13a-pentamethyl-1-oxo-1,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydrochryseno[2,1-c]furan-13-yl acetate		PWNLVHXPDDFBAP-YJFPDCRJSA-N	C28H42O6	[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)C5=C([C@H](O)OC5=O)[C@@H](C[C@@]34[H])OC)[C@@]1(C)CCCC2(C)C	InChI=1S/C28H42O6/c1-15(29)33-20-14-18-26(4)11-8-10-25(2,3)17(26)9-12-27(18,5)19-13-16(32-7)21-22(28(19,20)6)24(31)34-23(21)30/h16-20,23,30H,8-14H2,1-7H3/t16-,17+,18-,19+,20-,23-,26+,27-,28-/m1/s1	474.62950				pmid	21341710;	;formula	C28H42O6
chebi:73632				Phe-Arg		321.37480	FR	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O	C15H23N5O3	F-R	L-phenylalanyl-L-arginine	InChI=1S/C15H23N5O3/c16-11(9-10-5-2-1-3-6-10)13(21)20-12(14(22)23)7-4-8-19-15(17)18/h1-3,5-6,11-12H,4,7-9,16H2,(H,20,21)(H,22,23)(H4,17,18,19)/t11-,12-/m0/s1	OZILORBBPKKGRI-RYUDHWBXSA-N	L-Phe-L-Arg		chebi:46761		cas	1238-09-1;	;hmdb	HMDB28989;	;reaxys	2898673;	;formula	C15H23N5O3
chebi:24579				1-hexene		84.15950	hex-1-ene	LIKMAJRDDDTEIG-UHFFFAOYSA-N	CCCCC=C	InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3	C6H12		chebi:32878		cas	592-41-6;	;wikipedia	1-Hexene;	;reaxys	1209240;	;formula	C6H12;	;pmid	25452152
chebi:39678		chebi:6910		metsulfuron methyl		C14H15N5O6S	methyl 2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]sulfamoyl}benzoate	InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)	metsulfuron-methyl	381.36400	Metsulfuron methyl	RSMUVYRMZCOLBH-UHFFFAOYSA-N	Metsulfuron methyl ester	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1		chebi:36054	chebi:76983		wikipedia	Metsulfuron-methyl;	;pesticides	metsulfuron-methyl;	;pdbechem	1MM;	;kegg	C10946;	;formula	C14H15N5O6S;	;cas	74223-64-6;	;pmid	23348034	21036398	23972318;	;reaxys	587472
chebi:120656				1-(3,4-dimethylphenyl)-2-[[5-[[2-(4-ethoxyanilino)-4-thiazolyl]methyl]-1,3,4-oxadiazol-2-yl]thio]ethanone		C24H24N4O3S2	InChI=1S/C24H24N4O3S2/c1-4-30-20-9-7-18(8-10-20)25-23-26-19(13-32-23)12-22-27-28-24(31-22)33-14-21(29)17-6-5-15(2)16(3)11-17/h5-11,13H,4,12,14H2,1-3H3,(H,25,26)	FSMLQLODAXCEND-UHFFFAOYSA-N	480.605	CCOC1=CC=C(C=C1)NC2=NC(=CS2)CC3=NN=C(O3)SCC(=O)C4=CC(=C(C=C4)C)C		chebi:76224		lincs	LSM-32098;	;formula	C24H24N4O3S2
chebi:57255		chebi:58508		5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide		[O-]C(=O)CC[c-]1[nH]cnc1=O	3-(4-oxo-4,5-dihydro-1H-imidazol-5-id-5-yl)propanoate	InChI=1S/C6H7N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3H,1-2H2,(H,9,10)(H,7,8,11)/q-1/p-1	154.12340	MYNHYKDPSRPBNZ-UHFFFAOYSA-M	C6H6N2O3		chebi:35757		formula	154.12340	C6H6N2O3
chebi:100991				3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3S)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide		InChI=1S/C23H33ClN2O6S2/c1-17-9-11-21(12-10-17)33(28,29)25(4)15-23(32-5)18(2)14-26(19(3)16-27)34(30,31)22-8-6-7-20(24)13-22/h6-13,18-19,23,27H,14-16H2,1-5H3/t18-,19+,23-/m1/s1	533.104	C23H33ClN2O6S2	FYUSSFRUYFLLAK-SELNLUPBSA-N	CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@H]([C@H](C)CN([C@@H](C)CO)S(=O)(=O)C2=CC(=CC=C2)Cl)OC		chebi:35358		lincs	LSM-12364;	;formula	C23H33ClN2O6S2
chebi:57437				(2R,3Z)-phycocyanobilin(2-)		CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(\\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\\3=C\\C)C(C)=C/2CCC([O-])=O)c(CCC([O-])=O)c1C	XAVVMXGLKJSJDU-NSNBCYBJSA-L	(2R,3Z)-8,12-bis(2-carboxylatoethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin-1,19(21H,24H)-dione	InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7-,26-13-,27-14-,29-15-/t19-/m1/s1	C33H36N4O6	(2R,3Z)-phycocyanobilin	584.66210		chebi:28965		formula	C33H36N4O6
chebi:130517				LSM-42066		InChI=1S/C29H35N3O5/c1-31-15-14-23-12-13-25(35-3)26(37-23)19-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23+,25+,26-/m1/s1	PPQNLGLVWDESKN-MFYWSIJSSA-N	CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	505.606	C29H35N3O5		chebi:24995		lincs	LSM-42066;	;formula	C29H35N3O5
chebi:121603				N-(3-chloro-4-methylphenyl)-2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamide		XFZIRHXRSGOHFQ-UHFFFAOYSA-N	C17H16ClN3O2	329.781	CC1=C(C=C(C=C1)NC(=O)CC2C(=O)NC3=CC=CC=C3N2)Cl	InChI=1S/C17H16ClN3O2/c1-10-6-7-11(8-12(10)18)19-16(22)9-15-17(23)21-14-5-3-2-4-13(14)20-15/h2-8,15,20H,9H2,1H3,(H,19,22)(H,21,23)		chebi:22475		lincs	LSM-33046;	;formula	C17H16ClN3O2
chebi:52312				rhodamine 700		9-(trifluoromethyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium	FC(F)(F)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34	439.49260	InChI=1S/C26H26F3N2O/c27-26(28,29)21-19-13-15-5-1-9-30-11-3-7-17(22(15)30)24(19)32-25-18-8-4-12-31-10-2-6-16(23(18)31)14-20(21)25/h13-14H,1-12H2/q+1	C26H26F3N2O	SXRQNPUGMFPJPI-UHFFFAOYSA-N				beilstein	4044219;	;formula	C26H26F3N2O
chebi:129012				LSM-40564		C[C@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	415.484	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)11-10-16-8-9-18(28-4)19(30-16)13-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16-,18+,19-/m0/s1	HLSMAPUQSFTYPM-WQCNXYOZSA-N	C22H29N3O5		chebi:24995		lincs	LSM-40564;	;formula	C22H29N3O5
chebi:6931				Midazolam		DDLIGBOFAVUZHB-UHFFFAOYSA-N	Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12	C18H13ClFN3	325.768	InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3	Midazolam				cas	59467-70-8;	;lincs	LSM-5200;	;kegg	C07524	D00550;	;formula	C18H13ClFN3
chebi:77336				omega-7 unsaturated fatty acyl-CoA(4-)		n-7 unsaturated fatty acyl-CoA	C22H31N7O17P3SR	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O	omega-7 unsaturated fatty acyl-CoA(4-)	n-7 UFA-CoA(4-)		chebi:77632		formula	C22H31N7O17P3SR
chebi:117632				N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		InChI=1S/C30H43N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h6-8,12-15,17,21-23,28,34H,9-11,16,18-20H2,1-5H3,(H,31,35)/t21-,22-,23-,28+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C	C30H43N3O5	525.681	LQSMEYMBJWSEPC-KKQCDPINSA-N		chebi:24995		lincs	LSM-29081;	;formula	C30H43N3O5
chebi:100276				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		532.608	InChI=1S/C26H32N2O8S/c1-17-2-6-21(7-3-17)37(31,32)28-13-19(29)14-33-15-25-22(28)8-5-20(36-25)11-26(30)27-12-18-4-9-23-24(10-18)35-16-34-23/h2-4,6-7,9-10,19-20,22,25,29H,5,8,11-16H2,1H3,(H,27,30)/t19-,20-,22-,25+/m1/s1	HNAQDDNENYJUKU-SMISUXHESA-N	C26H32N2O8S	CC1=CC=C(C=C1)S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)NCC4=CC5=C(C=C4)OCO5)O		chebi:35358		lincs	LSM-11651;	;formula	C26H32N2O8S
chebi:102880				3-[4-[(2S,3S,4S)-2-cyano-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-azetidinyl]phenyl]-N,N-dimethylbenzamide		C24H25N3O3	InChI=1S/C24H25N3O3/c1-26(2)23(29)19-5-3-4-18(12-19)15-6-8-16(9-7-15)22-20(13-25)27(21(22)14-28)24(30)17-10-11-17/h3-9,12,17,20-22,28H,10-11,14H2,1-2H3/t20-,21-,22+/m1/s1	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)C4CC4)CO	NDTMOTIIGWPVNE-VSKRKVRLSA-N	403.475				lincs	LSM-14226;	;formula	C24H25N3O3
chebi:29367				phenyl isocyanide		C7H5N	103.12134	phenyl isocyanide	InChI=1S/C7H5N/c1-8-7-5-3-2-4-6-7/h2-6H	C6H5-NC	[C-]#[N+]c1ccccc1	RCIBIGQXGCBBCT-UHFFFAOYSA-N				cas	931-54-4;	;formula	C7H5N
chebi:66058				hyperxanthone E		InChI=1S/C18H16O6/c1-18(2)4-3-9-14-13(7-11(21)17(9)24-18)23-12-6-8(19)5-10(20)15(12)16(14)22/h5-7,19-21H,3-4H2,1-2H3	CC1(C)CCc2c(O1)c(O)cc1oc3cc(O)cc(O)c3c(=O)c21	328.31600	5,9,11-trihydroxy-3,3-dimethyl-2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one	JXBWMJZDYVJVIV-UHFFFAOYSA-N	C18H16O6		chebi:3992		reaxys	1355152;	;formula	C18H16O6;	;pmid	15568778
chebi:104596				1-cyclohexyl-3-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		532.716	InChI=1S/C29H48N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h13-14,16,20-23,27,30,34H,5-12,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21+,22-,27+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CNC	C29H48N4O5	HLGABPGRBQKPOU-RYBWSMFQSA-N		chebi:24995		lincs	LSM-15959;	;formula	C29H48N4O5
chebi:111077				N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C31H45N3O5	ZJHDPNYYPDHDNF-HZTMJRFTSA-N	539.707	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-33(4)5/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23+,24-,29+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-22520;	;formula	C31H45N3O5
chebi:92606				N-cyclohexyl-1-(2,4-dichlorophenyl)-6-methyl-4H-indeno[1,2-c]pyrazole-3-carboxamide		440.366	InChI=1S/C24H23Cl2N3O/c1-14-7-9-18-15(11-14)12-19-22(24(30)27-17-5-3-2-4-6-17)28-29(23(18)19)21-10-8-16(25)13-20(21)26/h7-11,13,17H,2-6,12H2,1H3,(H,27,30)	SPEFJYZGXZENAF-UHFFFAOYSA-N	C24H23Cl2N3O	CC1=CC2=C(C=C1)C3=C(C2)C(=NN3C4=C(C=C(C=C4)Cl)Cl)C(=O)NC5CCCCC5				lincs	LSM-2757;	;formula	C24H23Cl2N3O
chebi:98162				methyl 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate		InChI=1S/C15H24F3NO5/c1-22-14(21)6-11-2-3-12-13(24-11)9-23-8-10(20)7-19(12)5-4-15(16,17)18/h10-13,20H,2-9H2,1H3/t10-,11+,12-,13+/m1/s1	C15H24F3NO5	355.351	COC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2CCC(F)(F)F)O	NGKDTDLAKVOKMV-XQHKEYJVSA-N				lincs	LSM-9541;	;formula	C15H24F3NO5
chebi:69694				(R)-3-Hydroxy-1-[(R)-4-hydroxy-1,3-dihydroisobenzofuran-1-yl]butan-2-one		InChI=1S/C12H14O4/c1-7(13)11(15)5-12-8-3-2-4-10(14)9(8)6-16-12/h2-4,7,12-14H,5-6H2,1H3/t7-,12-/m1/s1	222.23720	C12H14O4	C[C@@H](O)C(=O)C[C@H]1OCc2c(O)cccc12	BBGDMJGYFNHPDK-JMCQJSRRSA-N				pmid	21942847;	;formula	C12H14O4
chebi:107706				N-(3H-benzimidazol-5-yl)-2-furancarboxamide		TVBFOFWDKKVDRV-UHFFFAOYSA-N	227.219	C1=COC(=C1)C(=O)NC2=CC3=C(C=C2)N=CN3	C12H9N3O2	InChI=1S/C12H9N3O2/c16-12(11-2-1-5-17-11)15-8-3-4-9-10(6-8)14-7-13-9/h1-7H,(H,13,14)(H,15,16)				lincs	LSM-19085;	;formula	C12H9N3O2
chebi:88659				5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 3-O-glucuronide		384.335	InChI=1S/C17H20O10/c18-8-3-7(4-9-1-2-11(19)25-9)5-10(6-8)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h3,5-6,9,12-15,17-18,20-22H,1-2,4H2,(H,23,24)/t9?,12-,13-,14+,15-,17+/m0/s1	RUSMDDXSDLDLKU-PHPHFFAHSA-N	C(C1=CC(=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)C3OC(CC3)=O	C17H20O10	(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid				hmdb	HMDB41693;	;pmid	20428313	22827565;	;formula	C17H20O10
chebi:117548				2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		471.522	AANFNNZNKVIOFO-GPYREICYSA-N	C25H30FN3O5	InChI=1S/C25H30FN3O5/c1-29(2)13-24(32)28-17-6-7-21-19(9-17)20-10-18(33-22(14-30)25(20)34-21)11-23(31)27-12-15-4-3-5-16(26)8-15/h3-9,18,20,22,25,30H,10-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,20+,22-,25-/m0/s1	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC(=CC=C4)F		chebi:22475		lincs	LSM-28997;	;formula	C25H30FN3O5
chebi:105487				2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]-3-indolyl]-N-(2-furanylmethyl)-2-propenamide		InChI=1S/C27H25N3O3/c1-19-9-10-20(2)26(14-19)33-13-11-30-18-22(24-7-3-4-8-25(24)30)15-21(16-28)27(31)29-17-23-6-5-12-32-23/h3-10,12,14-15,18H,11,13,17H2,1-2H3,(H,29,31)	439.507	C27H25N3O3	CC1=CC(=C(C=C1)C)OCCN2C=C(C3=CC=CC=C32)C=C(C#N)C(=O)NCC4=CC=CO4	VUFLSYNVLFSVIG-UHFFFAOYSA-N				lincs	LSM-16850;	;formula	C27H25N3O3
chebi:98609				LSM-9988		477.581	C25H27N5O3S	HSQWCVQVATZDQW-SQMBMXPBSA-N	InChI=1S/C25H27N5O3S/c31-14-18-20-12-30-19(4-3-17(25(30)33)16-5-7-26-8-6-16)23(29(20)13-21-27-9-10-34-21)22(18)24(32)28-11-15-1-2-15/h3-10,15,18,20,22-23,31H,1-2,11-14H2,(H,28,32)/t18-,20-,22+,23+/m1/s1	C1CC1CNC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CC=NC=C5)[C@@H]2N3CC6=NC=CS6)CO				lincs	LSM-9988;	;formula	C25H27N5O3S
chebi:77988				methyl aklanonate(1-)		409.36610	C22H17O8	8-hydroxy-6-(2-methoxy-2-oxoethyl)-9,10-dioxo-7-(3-oxopentanoyl)-9,10-dihydroanthracen-1-olate	IDEZUESUWKFILV-UHFFFAOYSA-M	InChI=1S/C22H18O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,24,28H,3,8-9H2,1-2H3/p-1	methyl aklanonate	CCC(=O)CC(=O)c1c(O)c2C(=O)c3c([O-])cccc3C(=O)c2cc1CC(=O)OC				formula	C22H17O8
chebi:5417				glucosamine		2-amino-2-deoxyglucose	Glukosamin	GlcN	glucosamine	Glucosamine	C6H13NO5	Glucosamin	2-Amino-2-deoxy-glucose				drugbank	DB01296;	;kegg	C01811;	;formula	C6H13NO5
chebi:42937				L-GAMMA-GLUTAMYL-S-OCTYL-D-CYSTEINYLGLYCINE		InChI=1S/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t13-,14-/m0/s1	MJWCZWAVSJZQNL-KBPBESRZSA-N	[H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)O[H])C([H])([H])SC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]	419.53724	C18H33N3O6S	L-GAMMA-GLUTAMYL-S-OCTYL-D-CYSTEINYLGLYCINE	S-Octyl glutathione	L-gamma-glutamyl-S-octyl-L-cysteinylglycine		chebi:16670		pdbechem	GTY;	;kegg	C11302;	;formula	C18H33N3O6S
chebi:113904				4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C30H35N3O6/c1-19-15-33(20(2)18-34)29(35)26-13-24(23-6-5-7-25(12-23)38-4)14-31-28(26)39-27(19)17-32(3)16-21-8-10-22(11-9-21)30(36)37/h5-14,19-20,27,34H,15-18H2,1-4H3,(H,36,37)/t19-,20+,27+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	OEKKMSVCCRMVHL-JVAFGIKQSA-N	533.617	C30H35N3O6				lincs	LSM-25336;	;formula	C30H35N3O6
chebi:113422				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		ZTOSEQHRKGCZOZ-HMFYCAOWSA-N	InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)9-6-10-31-13-20(28-29-31)16-35-22(17)14-30(3)12-19-7-4-5-8-21(19)24(25,26)27/h4-5,7-8,13,17-18,22,33H,6,9-12,14-16H2,1-3H3/t17-,18-,22+/m1/s1	C24H34F3N5O3	497.555	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-24832;	;formula	C24H34F3N5O3
chebi:85832				triacylglycerol 50:4		TAG(50:4)	827.3099	triacylglycerol(50:4)	C53H94O6	TG(50:4)	[*]C(=O)OCC(COC([*])=O)OC([*])=O		chebi:17855		formula	C53H94O6
chebi:126271				(1S)-1-(hydroxymethyl)-7-methoxy-N-propyl-1'-(2-thiazolylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		CCCNC(=O)N1CC2(CCN(CC2)CC3=NC=CS3)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC	XWZFCLMJCTZCMR-HXUWFJFHSA-N	C25H33N5O3S	483.628	InChI=1S/C25H33N5O3S/c1-3-8-27-24(32)30-16-25(6-10-29(11-7-25)14-21-26-9-12-34-21)22-18-5-4-17(33-2)13-19(18)28-23(22)20(30)15-31/h4-5,9,12-13,20,28,31H,3,6-8,10-11,14-16H2,1-2H3,(H,27,32)/t20-/m1/s1				lincs	LSM-37837;	;formula	C25H33N5O3S
chebi:120276				2-[(2R,3R,6R)-3-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-chlorophenyl)methyl]acetamide		BPRQWUDNJJKTKY-UEXGIBASSA-N	C1OC2=C(O1)C=C(C=C2)NC(=O)N[C@@H]3C=C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl	InChI=1S/C23H24ClN3O6/c24-15-3-1-14(2-4-15)11-25-22(29)10-17-6-7-18(21(12-28)33-17)27-23(30)26-16-5-8-19-20(9-16)32-13-31-19/h1-9,17-18,21,28H,10-13H2,(H,25,29)(H2,26,27,30)/t17-,18+,21-/m0/s1	C23H24ClN3O6	473.907				lincs	LSM-31719;	;formula	C23H24ClN3O6
chebi:114753				N-(4-bromo-3-chlorophenyl)-5-oxo-1-propan-2-yl-3-pyrrolidinecarboxamide		InChI=1S/C14H16BrClN2O2/c1-8(2)18-7-9(5-13(18)19)14(20)17-10-3-4-11(15)12(16)6-10/h3-4,6,8-9H,5,7H2,1-2H3,(H,17,20)	CC(C)N1CC(CC1=O)C(=O)NC2=CC(=C(C=C2)Br)Cl	C14H16BrClN2O2	359.646	AEILPZOZSYMSEF-UHFFFAOYSA-N		chebi:13248		lincs	LSM-26215;	;formula	C14H16BrClN2O2
chebi:69696				(E)-2-(Hydroxymethyl)-3-(4-hydroxypent-1-enyl)phenol		208.25360	C12H16O3	InChI=1S/C12H16O3/c1-9(14)4-2-5-10-6-3-7-12(15)11(10)8-13/h2-3,5-7,9,13-15H,4,8H2,1H3/b5-2+/t9-/m1/s1	HCGXNPIBSQYRLJ-OSOUNJMWSA-N	C[C@@H](O)C\\C=C\\c1cccc(O)c1CO				pmid	21942847;	;formula	C12H16O3
chebi:81792				flutolanil		3'-isopropoxy-2-trifloromethylbenzoic acid anilide	N-[3-(propan-2-yloxy)phenyl]-2-(trifluoromethyl)benzamide	InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)	o-trifluoromethyl-m'-isopropoxybenzoic anilide	Moncut	N-(3-isopropoxyphenyl)-2-(trifluoromethyl)benzamide	alpha,alpha,alpha-Trifluoro-3'-isopropoxy-o-toluanilide	323.30960	CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1	NNF-136	N-(3-(1-Methylethoxy)phenyl)-2-(trifluoromethyl)benzamide	C17H16F3NO2	PTCGDEVVHUXTMP-UHFFFAOYSA-N	alpha,alpha,alpha-trifluoro-3'-isopropoxy-o-toluanilide		chebi:35618	chebi:22702		pesticides	flutolanil;	;pdbechem	FTN;	;kegg	C18502;	;formula	C17H16F3NO2;	;cas	66332-96-5;	;reaxys	2163858;	;pmid	21587472;	;metacyc	CPD-15890
chebi:105816				1-(1-azepanyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)thio]ethanone		SMOCXLQUTOULJW-UHFFFAOYSA-N	298.363	C12H18N4O3S	InChI=1S/C12H18N4O3S/c1-9-11(16(18)19)12(14-13-9)20-8-10(17)15-6-4-2-3-5-7-15/h2-8H2,1H3,(H,13,14)	CC1=C(C(=NN1)SCC(=O)N2CCCCCC2)[N+](=O)[O-]		chebi:35683		lincs	LSM-17177;	;formula	C12H18N4O3S
chebi:107807				5-phenyl-2-[([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)methyl]oxazole		308.359	C1=CC=C(C=C1)C2=CN=C(O2)CSC3=NN=C4N3C=CC=C4	InChI=1S/C16H12N4OS/c1-2-6-12(7-3-1)13-10-17-15(21-13)11-22-16-19-18-14-8-4-5-9-20(14)16/h1-10H,11H2	C16H12N4OS	XDFCSTPYQSTIRQ-UHFFFAOYSA-N				lincs	LSM-19184;	;formula	C16H12N4OS
chebi:99560				LSM-10939		CCCN1[C@@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)F)[C@H]1[C@H]([C@@H]2CO)C(=O)NCC5CC5	C25H30FN3O3	IRMAIVPGTUGMHM-LGKPFJOYSA-N	InChI=1S/C25H30FN3O3/c1-2-10-28-21-13-29-20(9-8-18(25(29)32)16-4-3-5-17(26)11-16)23(28)22(19(21)14-30)24(31)27-12-15-6-7-15/h3-5,8-9,11,15,19,21-23,30H,2,6-7,10,12-14H2,1H3,(H,27,31)/t19-,21-,22+,23+/m1/s1	439.523				lincs	LSM-10939;	;formula	C25H30FN3O3
chebi:74504				(17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-CoA		3-oxo-C32:4(omega-6)-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(17Z,20Z,23Z,26Z)-3-oxodotriaconta-17,20,23,26-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	1236.28800	(17Z,20Z,23Z,26Z)-3-ketodotriacontatetraenoyl-coenzyme A	SJGYKRZVARNDFR-CCCQGKLYSA-N	(17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-coenzyme A	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C53H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h8-9,11-12,14-15,17-18,39-40,42,46-48,52,64-65H,4-7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/b9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1	(17Z,20Z,23Z,26Z)-3-ketodotriacontatetraenoyl-CoA	C53H88N7O18P3S		chebi:15489	chebi:61910	chebi:51006		formula	C53H88N7O18P3S
chebi:105472				4-[[[(1-ethyl-2-oxo-6-benzo[cd]indolyl)amino]-oxomethyl]amino]benzoic acid ethyl ester		XMJIRJQSDSUUTG-UHFFFAOYSA-N	InChI=1S/C23H21N3O4/c1-3-26-19-13-12-18(16-6-5-7-17(20(16)19)21(26)27)25-23(29)24-15-10-8-14(9-11-15)22(28)30-4-2/h5-13H,3-4H2,1-2H3,(H2,24,25,29)	C23H21N3O4	403.431	CCN1C2=C3C(=C(C=C2)NC(=O)NC4=CC=C(C=C4)C(=O)OCC)C=CC=C3C1=O				lincs	LSM-16835;	;formula	C23H21N3O4
chebi:93866				2-hydroxy-2-phenylacetic acid [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] ester		C[N+]1([C@H]2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O)C	C17H24NO3	InChI=1S/C17H24NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3/q+1/t13-,14?,15?,16?/m0/s1	290.378	WKWOJBUWWZTUQV-CUUNVARJSA-N				lincs	LSM-4438;	;formula	C17H24NO3
chebi:111911				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(2-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C28H36N4O5/c1-18-15-32(26(33)14-21-7-5-6-12-29-21)19(2)17-37-24-11-10-22(30-27(34)20-8-9-20)13-23(24)28(35)31(3)16-25(18)36-4/h5-7,10-13,18-20,25H,8-9,14-17H2,1-4H3,(H,30,34)/t18-,19+,25+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CC=CC=N4	HCZWFODQKFSZHJ-OSWQYVSFSA-N	508.610	C28H36N4O5		chebi:24995		lincs	LSM-23324;	;formula	C28H36N4O5
chebi:78999				(2E,16R)-16-hydroxyheptadec-2-enoic acid		BPRRRSLYEXDKMT-QJPKHSJYSA-N	InChI=1S/C17H32O3/c1-16(18)14-12-10-8-6-4-2-3-5-7-9-11-13-15-17(19)20/h13,15-16,18H,2-12,14H2,1H3,(H,19,20)/b15-13+/t16-/m1/s1	284.43420	C[C@@H](O)CCCCCCCCCCCC\\C=C\\C(O)=O	C17H32O3	(2E,16R)-16-hydroxyheptadec-2-enoic acid		chebi:15904	chebi:79020	chebi:78954	chebi:131869		formula	C17H32O3
chebi:6634				Magellanine		ADRPSBGLUHNVOU-INSRFAMQSA-N	CN1CC[C@H]2[C@H](C[C@]34[C@H](C[C@H](O)[C@H]23)CC(C)=CC4=O)C1	275.387	InChI=1S/C17H25NO2/c1-10-5-12-7-14(19)16-13-3-4-18(2)9-11(13)8-17(12,16)15(20)6-10/h6,11-14,16,19H,3-5,7-9H2,1-2H3/t11-,12+,13+,14+,16+,17-/m1/s1	C17H25NO2	Magellanine				cas	61273-75-4;	;kegg	C09886;	;knapsack	C00001949;	;formula	C17H25NO2
chebi:106287				N-[[(2R,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		WYZAJQOJJPDCBL-VCBZYWHSSA-N	C22H32BrN3O4	InChI=1S/C22H32BrN3O4/c1-14-11-26(15(2)13-27)22(29)18-9-17(23)10-24-20(18)30-19(14)12-25(3)21(28)16-7-5-4-6-8-16/h9-10,14-16,19,27H,4-8,11-13H2,1-3H3/t14-,15+,19+/m1/s1	482.412	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3CCCCC3)Br)[C@@H](C)CO		chebi:35618		lincs	LSM-17648;	;formula	C22H32BrN3O4
chebi:69443				flazin		USBWYUYKHHILLZ-UHFFFAOYSA-N	C17H12N2O4	OCc1ccc(o1)-c1nc(cc2c3ccccc3[nH]c12)C(O)=O	InChI=1S/C17H12N2O4/c20-8-9-5-6-14(23-9)16-15-11(7-13(19-16)17(21)22)10-3-1-2-4-12(10)18-15/h1-7,18,20H,8H2,(H,21,22)	9H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-(5-(hydroxymethyl)-2-furanyl)-	308.28820				cas	100041-05-2;	;pmid	21848266;	;formula	C17H12N2O4
chebi:126787				N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methylpropyl)-2-pyridinecarboxamide		395.496	JYEONRJNSJJOQW-VSKRKVRLSA-N	CC(C)CN(C[C@@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3	InChI=1S/C23H29N3O3/c1-16(2)13-25(23(29)19-11-7-8-12-24-19)14-20-22(18-9-5-4-6-10-18)21(15-27)26(20)17(3)28/h4-12,16,20-22,27H,13-15H2,1-3H3/t20-,21-,22+/m1/s1	C23H29N3O3				lincs	LSM-38350;	;formula	C23H29N3O3
chebi:115869				1-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C21H34N4O4/c1-13(2)23-21(27)24-16-7-8-17-18(9-16)29-12-15(4)22-10-14(3)19(28-6)11-25(5)20(17)26/h7-9,13-15,19,22H,10-12H2,1-6H3,(H2,23,24,27)/t14-,15+,19-/m0/s1	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C	C21H34N4O4	BCEADABJMKBPCA-KHYOSLBOSA-N	406.520		chebi:24995		lincs	LSM-27326;	;formula	C21H34N4O4
chebi:87534				3-methylbutyl 2-hydroxypropanoate		Isoamyl lactate	CC(C)CCOC(=O)C(C)O	InChI=1S/C8H16O3/c1-6(2)4-5-11-8(10)7(3)9/h6-7,9H,4-5H2,1-3H3	160.21080	C8H16O3	3-methylbutyl 2-hydroxypropanoate	Isopentyl lactate	CRORGGSWAKIXSA-UHFFFAOYSA-N		chebi:33308		hmdb	HMDB59825;	;formula	C8H16O3;	;cas	19329-89-6;	;patent	WO2011144273;	;reaxys	1703537;	;pmid	24830411
chebi:94801				N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-3-pyridinecarboxamide		322.749	C1=CC(=CN=C1)C(=O)NC2=C3C(=CC(=C2)Cl)C4=C(N3)C=NC=C4	C17H11ClN4O	JZRMBDHPALEPDM-UHFFFAOYSA-N	InChI=1S/C17H11ClN4O/c18-11-6-13-12-3-5-20-9-15(12)21-16(13)14(7-11)22-17(23)10-2-1-4-19-8-10/h1-9,21H,(H,22,23)				lincs	LSM-5975;	;formula	C17H11ClN4O
chebi:109736				N-[4-(4-methoxyphenyl)-2-thiazolyl]-N-(2-oxolanylmethyl)benzamide		InChI=1S/C22H22N2O3S/c1-26-18-11-9-16(10-12-18)20-15-28-22(23-20)24(14-19-8-5-13-27-19)21(25)17-6-3-2-4-7-17/h2-4,6-7,9-12,15,19H,5,8,13-14H2,1H3	CYYJCFMSSVQPCR-UHFFFAOYSA-N	C22H22N2O3S	394.489	COC1=CC=C(C=C1)C2=CSC(=N2)N(CC3CCCO3)C(=O)C4=CC=CC=C4		chebi:22702		lincs	LSM-21164;	;formula	C22H22N2O3S
chebi:34062				1,4-Diethylbenzene		134.219	1,4-Diethylbenzene	CCc1ccc(CC)cc1	InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3	DSNHSQKRULAAEI-UHFFFAOYSA-N	p-Diethylbenzene	C10H14				cas	105-05-5;	;kegg	C14583;	;formula	C10H14
chebi:93610				[4-[2-(3-chlorophenyl)-5-pyridin-4-yl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-(3-furanyl)methanone		C26H21ClN6O2	C1CN(CCN1C2=CC(=NC3=CC(=NN32)C4=CC(=CC=C4)Cl)C5=CC=NC=C5)C(=O)C6=COC=C6	InChI=1S/C26H21ClN6O2/c27-21-3-1-2-19(14-21)23-15-24-29-22(18-4-7-28-8-5-18)16-25(33(24)30-23)31-9-11-32(12-10-31)26(34)20-6-13-35-17-20/h1-8,13-17H,9-12H2	JFVCRRUHGZMQLW-UHFFFAOYSA-N	484.938				lincs	LSM-4069;	;formula	C26H21ClN6O2
chebi:29704				valiolone		JCZFNXYQGNLHDQ-VZFHVOOUSA-N	(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexanone	C7H12O6	InChI=1S/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5+,6-,7-/m0/s1	192.167	[C@@H]1(C(C[C@]([C@H]([C@@H]1O)O)(O)CO)=O)O		chebi:36132	chebi:26878		kegg	C12113;	;reaxys	8148046;	;formula	C7H12O6
chebi:15793		chebi:39887	chebi:1536		3-hydroxyanthranilic acid		2-amino-3-hydroxybenzoic acid	2-Amino-3-hydroxy-benzoic acid	C7H7NO3	3-Ohaa	3-Oxyanthranilic acid	InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)	153.13542	Nc1c(O)cccc1C(O)=O	WJXSWCUQABXPFS-UHFFFAOYSA-N	2-Amino-3-hydroxybenzoic acid	3-Hydroxyanthranilic acid		chebi:22495	chebi:25389		wikipedia	3-hydroxyanthranilic_acid;	;lincs	LSM-20979;	;kegg	C00632;	;formula	C7H7NO3;	;cas	548-93-6;	;metacyc	3-HYDROXY-ANTHRANILATE;	;knapsack	C00007568;	;pmid	11392499	22711758	13321971	22770225	9126284	24200862;	;pdbechem	3HA;	;hmdb	HMDB01476;	;drugbank	DB03644;	;reaxys	973356
chebi:105215				3-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-[2-(1-pyrrolidinyl)ethyl]urea		454.563	COJJDCZEIKOSRF-UHFFFAOYSA-N	InChI=1S/C25H34N4O4/c30-24-19(14-18-15-22-23(16-21(18)27-24)33-13-12-32-22)17-29(11-10-28-8-4-5-9-28)25(31)26-20-6-2-1-3-7-20/h14-16,20H,1-13,17H2,(H,26,31)(H,27,30)	C25H34N4O4	C1CCC(CC1)NC(=O)N(CCN2CCCC2)CC3=CC4=CC5=C(C=C4NC3=O)OCCO5				lincs	LSM-16578;	;formula	C25H34N4O4
chebi:3566				cetylpyridinium chloride monohydrate		C21H40ClNO	O.[Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1	1-hexadecylpyridinium chloride--water (1/1)	cetylpyridinium chloride monohydrate	C21H38N.H2O.Cl	1-hexadecylpyridinium chloride monohydrate	358.00100	NFCRBQADEGXVDL-UHFFFAOYSA-M	InChI=1S/C21H38N.ClH.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H;1H2/q+1;;/p-1				cas	6004-24-6;	;kegg	D01062	C11307;	;gmelin	717786;	;formula	C21H40ClNO	C21H38N.H2O.Cl
chebi:10550				ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol		834.775	VYURQCQMACPHRC-FXDUNFGRSA-N	ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol	C45H38O16	O[C@H]1Cc2c(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)ccc34)c3ccc(O)c(O)c3)c(O)c([C@@H]3[C@@H](O)[C@@H](Oc4cc(O)ccc34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	InChI=1S/C45H38O16/c46-20-4-6-22-32(14-20)59-43(18-2-9-26(49)29(52)12-18)40(57)34(22)36-38(55)24-16-31(54)42(17-1-8-25(48)28(51)11-17)61-45(24)37(39(36)56)35-23-7-5-21(47)15-33(23)60-44(41(35)58)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-44,46-58H,16H2/t31-,34+,35+,40+,41+,42+,43+,44-/m0/s1				cas	88269-47-0;	;kegg	C10225;	;knapsack	C00002921;	;formula	C45H38O16
chebi:103283				LSM-14627		CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3C(=O)C4=CC=CC=N4)CN2C1=O)CO)C(=O)NC5CCC5	RQFILIGFJPUTQD-GUGJDKNPSA-N	448.515	C25H28N4O4	InChI=1S/C25H28N4O4/c1-2-6-15-10-11-19-22-21(23(31)27-16-7-5-8-16)17(14-30)20(13-28(19)24(15)32)29(22)25(33)18-9-3-4-12-26-18/h2-4,6,9-12,16-17,20-22,30H,5,7-8,13-14H2,1H3,(H,27,31)/t17-,20-,21+,22+/m0/s1		chebi:26420	chebi:33859		lincs	LSM-14627;	;formula	C25H28N4O4
chebi:118458				2-[(2S,3S,6R)-3-[[anilino(oxo)methyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid		InChI=1S/C15H18N2O5/c18-9-13-12(7-6-11(22-13)8-14(19)20)17-15(21)16-10-4-2-1-3-5-10/h1-7,11-13,18H,8-9H2,(H,19,20)(H2,16,17,21)/t11-,12-,13+/m0/s1	IZNXMLLZVKASMZ-RWMBFGLXSA-N	C15H18N2O5	C1=CC=C(C=C1)NC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)O	306.314				lincs	LSM-29907;	;formula	C15H18N2O5
chebi:63855				beta-D-GalpNAc4S-(1->4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc4S		InChI=1S/C22H36N2O23S2/c1-5(27)23-9-11(29)14(46-48(35,36)37)7(3-25)42-21(9)44-17-12(30)13(31)22(45-18(17)19(32)33)43-16-10(24-6(2)28)20(34)41-8(4-26)15(16)47-49(38,39)40/h7-18,20-22,25-26,29-31,34H,3-4H2,1-2H3,(H,23,27)(H,24,28)(H,32,33)(H,35,36,37)(H,38,39,40)/t7-,8-,9-,10-,11-,12-,13-,14+,15+,16-,17+,18+,20?,21+,22-/m1/s1	beta-D-GalNAc4S-(1->4)-beta-D-GlcA-(1->3)-beta-D-GalNAc4S	2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-4-O-sulfo-D-galactopyranose	C22H36N2O23S2	760.65100	WNNJKYOXMQZNJR-PBFSGDTDSA-N	GalNAc(S)-GlcA-GalNAc(S)	CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@@H]2OS(O)(=O)=O)O[C@@H]1C(O)=O	2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-(beta-D-glucopyranosyluronic acid)-(1->3)-2-acetamido-2-deoxy-4-O-sulfo-D-galactopyranose		chebi:37909		kegg	G12336;	;formula	C22H36N2O23S2
chebi:117025				5-amino-2-phenyl-3H-triazolo[4,5-d]pyrimidin-7-one		InChI=1S/C10H8N6O/c11-10-12-8-7(9(17)13-10)14-16(15-8)6-4-2-1-3-5-6/h1-5H,(H3,11,12,13,15,17)	C1=CC=C(C=C1)N2NC3=NC(=NC(=O)C3=N2)N	OIAXNBVLMBXWJU-UHFFFAOYSA-N	228.211	C10H8N6O				lincs	LSM-28473;	;formula	C10H8N6O
chebi:60412				Ins-1-P-Cer(t18:0/26:0)		IPC-B (C26)	InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(53)51-41(40-62-64(60,61)63-50-48(58)46(56)45(55)47(57)49(50)59)44(54)42(52)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-42,44-50,52,54-59H,3-40H2,1-2H3,(H,51,53)(H,60,61)/t41-,42-,44-,45-,46-,47+,48+,49+,50-/m0/s1	(2S,3S,4S)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate	IPC-2 (C26)	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC	inositol-P-ceramide B (C26)	938.30230	ZAWCXEGDYSBAHF-OKCLXCGZSA-N	(2S,3S,4S)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecyl 1D-myo-inositol hydrogen phosphate	inositol-P-ceramide B (18:0/26:0)	C50H100NO12P		chebi:60245		pmid	18296751	9368039;	;formula	C50H100NO12P;	;lipid_maps_instance	LMSP03030002
chebi:127393				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(pyridin-4-ylmethyl)acetamide		C25H30F3N3O4	InChI=1S/C25H30F3N3O4/c26-25(27,28)19-3-1-2-18(10-19)13-31-14-20(32)15-34-16-23-22(31)5-4-21(35-23)11-24(33)30-12-17-6-8-29-9-7-17/h1-3,6-10,20-23,32H,4-5,11-16H2,(H,30,33)/t20-,21+,22-,23+/m1/s1	C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC(=CC=C3)C(F)(F)F)O)O[C@@H]1CC(=O)NCC4=CC=NC=C4	493.520	BKDRKWVRDLNVBB-ACESQOTJSA-N				lincs	LSM-38951;	;formula	C25H30F3N3O4
chebi:127075				N-[[(2R,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C20H24N2O4S/c1-15(24)22-18(20(19(22)14-23)16-9-5-3-6-10-16)13-21(2)27(25,26)17-11-7-4-8-12-17/h3-12,18-20,23H,13-14H2,1-2H3/t18-,19-,20+/m0/s1	388.482	CC(=O)N1[C@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CN(C)S(=O)(=O)C3=CC=CC=C3	LPUDRZQFDFCAPE-SLFFLAALSA-N	C20H24N2O4S				lincs	LSM-38638;	;formula	C20H24N2O4S
chebi:50134				inositol nicotinate		inositol nicotinates	inositol nicotinate		chebi:50135		
chebi:81662				4-Methyl-3-oxoadipate-enol-lactone		DAJDHKXIQYXYPH-UHFFFAOYSA-N	InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2-3H2,1H3,(H,8,9)	156.13600	CC1=C(CC(O)=O)OC(=O)C1	C7H8O4		chebi:37581	chebi:33575		kegg	C18311;	;formula	C7H8O4
chebi:113670				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		PKTRFCGFRBZOLH-RLSLOFABSA-N	InChI=1S/C27H38N4O6S/c1-17(2)28-27(34)29-21-9-12-24-23(13-21)26(33)31(20(5)16-32)14-19(4)25(37-24)15-30(6)38(35,36)22-10-7-18(3)8-11-22/h7-13,17,19-20,25,32H,14-16H2,1-6H3,(H2,28,29,34)/t19-,20-,25-/m0/s1	546.681	C27H38N4O6S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO		chebi:35358		lincs	LSM-25102;	;formula	C27H38N4O6S
chebi:119648				N-[[(2S,3S)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		InChI=1S/C28H36N4O4/c1-19-16-32(20(2)18-33)28(35)24-14-23(22-7-5-4-6-8-22)15-30-27(24)36-25(19)17-31(3)26(34)13-21-9-11-29-12-10-21/h7,9-12,14-15,19-20,25,33H,4-6,8,13,16-18H2,1-3H3/t19-,20-,25+/m0/s1	C28H36N4O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@@H](C)CO	492.611	ZECMXSZSTQYLBY-ZYLNGJIFSA-N		chebi:35618		lincs	LSM-31094;	;formula	C28H36N4O4
chebi:49152		chebi:49149	chebi:43930		2-deoxy-2-fluoro-beta-D-mannose		2-DEOXY-2-FLUORO-BETA-D-MANNOSE	182.14694	2-deoxy-2-fluoro-beta-D-mannopyranose	InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6-/m1/s1	OC[C@H]1O[C@@H](O)[C@@H](F)[C@@H](O)[C@@H]1O	ZCXUVYAZINUVJD-AIECOIEWSA-N	C6H11FO5		chebi:49146		beilstein	1907385;	;drugbank	DB04483;	;pdbechem	MBF;	;formula	182.14694	C6H11FO5
chebi:79397				Hydrocotarnine hydrochloride		257.71300	Cl.COc1c2OCOc2cc2CCN(C)Cc12	C12H16ClNO3	InChI=1S/C12H15NO3.ClH/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13;/h5H,3-4,6-7H2,1-2H3;1H	RIRUUBOQEZYITM-UHFFFAOYSA-N				cas	5985-55-7;	;kegg	C13534;	;formula	C12H16ClNO3
chebi:109097				3,5-dimethyl-N-(2-phenylethyl)-N-(phenylmethyl)-4-isoxazolesulfonamide		InChI=1S/C20H22N2O3S/c1-16-20(17(2)25-21-16)26(23,24)22(15-19-11-7-4-8-12-19)14-13-18-9-5-3-6-10-18/h3-12H,13-15H2,1-2H3	370.467	AGBLCCFQXJWYBS-UHFFFAOYSA-N	CC1=C(C(=NO1)C)S(=O)(=O)N(CCC2=CC=CC=C2)CC3=CC=CC=C3	C20H22N2O3S				lincs	LSM-20495;	;formula	C20H22N2O3S
chebi:69084				glyasperin D		InChI=1S/C22H26O5/c1-13(2)5-7-17-20(25-3)11-21-18(22(17)26-4)9-14(12-27-21)16-8-6-15(23)10-19(16)24/h5-6,8,10-11,14,23-24H,7,9,12H2,1-4H3/t14-/m0/s1	COc1cc2OC[C@H](Cc2c(OC)c1CC=C(C)C)c1ccc(O)cc1O	4-((R)-5,7-dimethoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-3-yl)-benzene-1,3-diol	DDMAUIOCNQXFHL-AWEZNQCLSA-N	C22H26O5	4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol	370.43880		chebi:77002	chebi:35618		cas	142561-10-2;	;pmid	12127165	22074222;	;formula	C22H26O5;	;reaxys	5360132
chebi:35707				trichothecane		[H][C@@]12CC[C@@](C)([C@@H]1C)[C@@]1(C)CCC(C)C[C@@]1([H])O2	C15H26O	trichothecane	InChI=1S/C15H26O/c1-10-5-7-15(4)13(9-10)16-12-6-8-14(15,3)11(12)2/h10-13H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+/m1/s1	222.36634	(2R,7R,9S,12S)-1,2,5,12-tetramethyl-8-oxatricyclo[7.2.1.0(2,7)]dodecane	IZGCNPIQWCRGSF-PSHIPCJZSA-N				formula	C15H26O
chebi:105554				N-butyl-5-(3,4-dimethylphenyl)-6H-1,3,4-thiadiazin-2-amine		C15H21N3S	CCCCNC1=NN=C(CS1)C2=CC(=C(C=C2)C)C	275.414	InChI=1S/C15H21N3S/c1-4-5-8-16-15-18-17-14(10-19-15)13-7-6-11(2)12(3)9-13/h6-7,9H,4-5,8,10H2,1-3H3,(H,16,18)	RSCOMAGDKYXTQS-UHFFFAOYSA-N				lincs	LSM-16917;	;formula	C15H21N3S
chebi:49102				malonamate		102.06880	InChI=1S/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)/p-1	3-amino-3-oxopropanoate	NC(=O)CC([O-])=O	C3H4NO3	CGJMROBVSBIBKP-UHFFFAOYSA-M		chebi:49095		formula	C3H4NO3
chebi:118955				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]urea		C18H28N6O5	CAIOSQFPDHZSIB-OAGGEKHMSA-N	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCN3C=C(N=N3)COC	408.453	InChI=1S/C18H28N6O5/c1-11-17(12(2)29-22-11)20-18(26)19-15-5-4-14(28-16(15)9-25)6-7-24-8-13(10-27-3)21-23-24/h8,14-16,25H,4-7,9-10H2,1-3H3,(H2,19,20,26)/t14-,15-,16+/m1/s1				lincs	LSM-30404;	;formula	C18H28N6O5
chebi:46841				lutidinate(1-)		hydrogen pyridine-2,4-dicarboxylate	C7H4NO4		chebi:46827		formula	C7H4NO4
chebi:31309				Brovincamine fumarate		Brovincamine hydogen fumurate	C21H25BrN2O3.C4H4O4	Brovincamine fumarate	Sabromin (TN)				cas	84964-12-5;	;kegg	D01656;	;formula	C21H25BrN2O3.C4H4O4
chebi:100207				1-cyclohexyl-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		ONZMGLOOFFOJCP-FVBCXUTKSA-N	550.733	InChI=1S/C32H46N4O4/c1-23-20-36(18-17-25-11-7-5-8-12-25)24(2)22-40-29-16-15-27(34-32(38)33-26-13-9-6-10-14-26)19-28(29)31(37)35(3)21-30(23)39-4/h5,7-8,11-12,15-16,19,23-24,26,30H,6,9-10,13-14,17-18,20-22H2,1-4H3,(H2,33,34,38)/t23-,24+,30+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4	C32H46N4O4		chebi:24995		lincs	LSM-11584;	;formula	C32H46N4O4
chebi:50462				citronellol		QMVPMAAFGQKVCJ-UHFFFAOYSA-N	Elenol	beta-Citronellol	3,7-Dimethyl-6-octen-1-ol	2,3-Dihydrogeraniol	2,6-Dimethyl-2-octen-8-ol	Cephrol	CC(CCO)CCC=C(C)C	3,7-dimethyloct-6-en-1-ol	InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3	C10H20O	156.26520				wikipedia	Citronellol;	;beilstein	1362474;	;formula	C10H20O;	;cas	106-22-9;	;pmid	20964319;	;reaxys	1362474
chebi:38467				indolyl alcohol		indolyl alcohols		chebi:15734		formula	
chebi:17429		chebi:20099	chebi:1569	chebi:1484	chebi:64680	chebi:11775	chebi:19994		3-ketosucrose		340.28060	3-Ketosucrose	OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)[C@@H](O)[C@@H]1O	3-Dehydro-alpha-D-glucosyl-beta-D-fructofuranoside	CUKZGOBWGGOLIQ-QRDRGOPVSA-N	InChI=1S/C12H20O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-7,9-11,13-17,19-20H,1-3H2/t4-,5-,6-,7-,9-,10+,11-,12+/m1/s1	3'-ketosucrose	3-dehydro-alpha-D-glucosyl-beta-D-fructofuranoside	3-Oxosucrose	beta-D-fructofuranosyl alpha-D-ribo-hexopyranosid-3-ulose	C12H20O11				cas	1883-12-1;	;kegg	G10585	C05731;	;pmid	13960188	7546608	8180983	9210346	6038493;	;formula	340.28060	C12H20O11;	;metacyc	CPD-384
chebi:110484				2-[(1S,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		InChI=1S/C28H29FN2O7S/c1-36-20-7-2-17(3-8-20)15-30-27(33)14-21-13-24-23-12-19(6-11-25(23)38-28(24)26(16-32)37-21)31-39(34,35)22-9-4-18(29)5-10-22/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24-,26+,28+/m1/s1	SQCXDLWHKVIWRB-DZXBDMBVSA-N	556.605	C28H29FN2O7S	COC1=CC=C(C=C1)CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F		chebi:35358		lincs	LSM-21931;	;formula	C28H29FN2O7S
chebi:113584				N-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		443.540	C23H33N5O4	InChI=1S/C23H33N5O4/c1-14-11-28(16(3)13-29)23(31)17-8-7-9-18(21(17)32-20(14)12-26(4)5)24-22(30)19-10-15(2)25-27(19)6/h7-10,14,16,20,29H,11-13H2,1-6H3,(H,24,30)/t14-,16+,20+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C)[C@@H](C)CO	ADWJBSWPWOPVMW-IIMJZQEZSA-N				lincs	LSM-25016;	;formula	C23H33N5O4
chebi:71612				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-16(36)11(5-29)43-23(18(21)38)44-19-12(6-30)42-22(39)14(17(19)37)27-8(2)32/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22+,23-,25-/m0/s1	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	Neu5Ac (alpha1-3)Gal (beta1-4)GlcNac (beta)	C25H42N2O19	674.60300	Neu5Acalpha2-3Galbeta1-4GlcNAcbeta	Neu5Aca2-3Galb1-4GlcNAcb	GVXWGQLSDZJHFY-SDJLXEQRSA-N	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc		chebi:52472		pmid	19443021	15607650	25568069;	;formula	C25H42N2O19
chebi:103864				1-[4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium		369.428	XVVQRDYLCFKZMM-UHFFFAOYSA-N	InChI=1S/C22H23F2N2O/c1-16-6-8-17(9-7-16)20-15-26(21-5-3-2-4-14-25(20)21)18-10-12-19(13-11-18)27-22(23)24/h6-13,15,22H,2-5,14H2,1H3/q+1	C22H23F2N2O	CC1=CC=C(C=C1)C2=CN(C3=[N+]2CCCCC3)C4=CC=C(C=C4)OC(F)F				lincs	LSM-15217;	;formula	C22H23F2N2O
chebi:69142				aignopsane ketal		280.40240	InChI=1S/C17H28O3/c1-12-7-6-9-17(3)15(18)13(8-10-16(12,17)2)11-14(19-4)20-5/h8,12,14H,6-7,9-11H2,1-5H3/t12-,16+,17+/m0/s1	C17H28O3	IDSAEMFQCPUIHH-JCURWCKSSA-N	COC(CC1=CC[C@]2(C)[C@@H](C)CCC[C@]2(C)C1=O)OC		chebi:51689	chebi:47985		pmid	22129061;	;formula	C17H28O3
chebi:87564				(3S)-3-hydroxydocosanoyl-CoA(4-)		(3S)-3-hydroxydocosanoyl-coenzyme A(4-)	InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t31-,32+,36+,37+,38-,42+/m0/s1	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	C43H74N7O18P3S	(3S)-3-hydroxybehenoyl-CoA(4-)	1102.073	(3S)-hydroxydocosanoyl-CoA	VNJQSRVXTRJVAZ-HXFYSNAESA-J	(3S)-3-hydroxybehenoyl-coenzyme A(4-)		chebi:71456		formula	C43H74N7O18P3S
chebi:71101				N-(2-hydroxynonadecanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		InChI=1S/C42H83NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-23-26-29-35(46)41(51)43-33(31-52-42-40(50)39(49)38(48)36(30-44)53-42)37(47)34(45)28-25-22-19-17-16-18-21-24-27-32(2)3/h32-40,42,44-50H,4-31H2,1-3H3,(H,43,51)/t33-,34+,35?,36+,37-,38+,39-,40+,42+/m0/s1	762.10910	MRCDCHVKMFGSTL-DKDGDXTRSA-N	1-O-beta-D-glucosyl-4-hydroxy-N-(2-hydroxynonadecanoyl)-15-methylhexadecasphinganine	CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	C42H83NO10		chebi:70814		formula	C42H83NO10
chebi:129552				N-[[(3R,9R,10R)-16-benzamido-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	C35H44N4O6	InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26-,32+/m1/s1	LFSFSXVVLAKPPY-ZYMMPZCLSA-N	616.748		chebi:24995		lincs	LSM-41103;	;formula	C35H44N4O6
chebi:122719				(4S,7R,8S)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		484.611	InChI=1S/C22H36N4O6S/c1-7-10-23-22(28)26-12-15(2)20(31-5)13-25(4)21(27)18-11-17(24-33(6,29)30)8-9-19(18)32-14-16(26)3/h8-9,11,15-16,20,24H,7,10,12-14H2,1-6H3,(H,23,28)/t15-,16+,20-/m1/s1	CCCNC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C	FSCFODAWIHEFCQ-GQIGUUNPSA-N	C22H36N4O6S		chebi:24995		lincs	LSM-34162;	;formula	C22H36N4O6S
chebi:106623				1-cyclohexyl-3-[(4S,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4CC4	LAJHXMOWUUWHRC-BVFVYWQFSA-N	500.674	InChI=1S/C28H44N4O4/c1-19-15-32(16-21-10-11-21)20(2)18-36-25-13-12-23(30-28(34)29-22-8-6-5-7-9-22)14-24(25)27(33)31(3)17-26(19)35-4/h12-14,19-22,26H,5-11,15-18H2,1-4H3,(H2,29,30,34)/t19-,20+,26-/m1/s1	C28H44N4O4		chebi:24995		lincs	LSM-17981;	;formula	C28H44N4O4
chebi:124665				1-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea		C35H38N4O6	InChI=1S/C35H38N4O6/c1-22-17-39(23(2)20-40)34(41)28-16-26(36-35(42)37-29-10-6-8-25-7-4-5-9-27(25)29)12-14-30(28)45-33(22)19-38(3)18-24-11-13-31-32(15-24)44-21-43-31/h4-16,22-23,33,40H,17-21H2,1-3H3,(H2,36,37,42)/t22-,23+,33-/m1/s1	610.701	MDVGURPVGABTFV-SOTYFPCESA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC6=C(C=C5)OCO6)[C@@H](C)CO				lincs	LSM-36107;	;formula	C35H38N4O6
chebi:95582				LSM-6961		C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)CC3=CN=CC=C3)C=CC4=CC=CC=C4)[C@H](C)CO	514.616	C30H34N4O4	FQANFRRZYSNNGV-LOYIFYEOSA-N	InChI=1S/C30H34N4O4/c1-21-18-34(22(2)20-35)30(37)26-14-25(12-11-23-8-5-4-6-9-23)17-32-29(26)38-27(21)19-33(3)28(36)15-24-10-7-13-31-16-24/h4-14,16-17,21-22,27,35H,15,18-20H2,1-3H3/t21-,22-,27+/m1/s1				lincs	LSM-6961;	;formula	C30H34N4O4
chebi:121356				4-bromo-N-[(4-ethoxy-2-nitroanilino)-sulfanylidenemethyl]-2-methyl-3-pyrazolecarboxamide		ZLWWJZPOBFTGCW-UHFFFAOYSA-N	C14H14BrN5O4S	CCOC1=CC(=C(C=C1)NC(=S)NC(=O)C2=C(C=NN2C)Br)[N+](=O)[O-]	428.262	InChI=1S/C14H14BrN5O4S/c1-3-24-8-4-5-10(11(6-8)20(22)23)17-14(25)18-13(21)12-9(15)7-16-19(12)2/h4-7H,3H2,1-2H3,(H2,17,18,21,25)				lincs	LSM-32799;	;formula	C14H14BrN5O4S
chebi:59128				O-methylsalicylate		o-methoxybenzoic acid anion	C8H7O3	COc1ccccc1C([O-])=O	ILUJQPXNXACGAN-UHFFFAOYSA-M	InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/p-1	151.13940		chebi:25236		beilstein	3905613;	;gmelin	329974;	;reaxys	3905613;	;formula	C8H7O3
chebi:16098		chebi:11937	chebi:20292	chebi:1773		4-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde		(2E,4Z)-4-(L-alanin-3-yl)-2-hydroxy-6-oxohexa-2,4-dienoic acid	4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde	C9H11NO6	(2E,4Z,6S)-6-amino-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioic acid	InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/b5-1-,7-4+/t6-/m0/s1	FNEGJFDTWWXQES-QTWONPPNSA-N	229.18670	[H]C(=O)\\C=C(C[C@H](N)C(O)=O)/C=C(/O)C(O)=O		chebi:18634		kegg	C17758	C04796;	;formula	C9H11NO6
chebi:46807		chebi:34700	chebi:44774		diethylene glycol		bis(2-hydroxyethyl) ether	2,2'-oxydiethanol	2,2'-dihydroxydiethyl ether	2-(2-hydroxyethoxy)ethanol	beta,beta'-dihydroxydiethyl ether	bis(beta-hydroxyethyl) ether	Diethylene glycol	DI(HYDROXYETHYL)ETHER	106.12040	2,2'-oxybisethanol	Diethylenglykol	C4H10O3	OCCOCCO	1,5-Dihydroxy-3-oxapentane	MTHSVFCYNBDYFN-UHFFFAOYSA-N	2,2'-Oxydiethanol	2-hydroxyethyl ether	InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2		chebi:46789		beilstein	969209;	;pdbechem	PEG;	;kegg	C14689;	;formula	106.12040	C4H10O3;	;gmelin	2399;	;cas	111-46-6
chebi:19082				1-phenanthryl beta-D-glucoside		InChI=1S/C20H20O6/c21-10-16-17(22)18(23)19(24)20(26-16)25-15-7-3-6-13-12-5-2-1-4-11(12)8-9-14(13)15/h1-9,16-24H,10H2/t16-,17-,18+,19-,20-/m1/s1	RYTFSXYZAYHCOC-OUUBHVDSSA-N	phenanthren-1-yl beta-D-glucopyranoside	C20H20O6	OC[C@H]1O[C@@H](Oc2cccc3c2ccc2ccccc32)[C@H](O)[C@@H](O)[C@@H]1O	1-Phenanthryl-beta-D-glucopyranoside	356.36920		chebi:25963		formula	C20H20O6
chebi:66090				3-O-methyl-isosecotanapartholide		(4S,5S)-5-[(3S)-3-methoxy-2-methyl-5-oxocyclopent-1-en-1-yl]-3-methylidene-4-(3-oxobutyl)dihydrofuran-2(3H)-one	292.32700	YMBVLYVGHGDKHO-WHOFXGATSA-N	InChI=1S/C16H20O5/c1-8(17)5-6-11-9(2)16(19)21-15(11)14-10(3)13(20-4)7-12(14)18/h11,13,15H,2,5-7H2,1,3-4H3/t11-,13-,15-/m0/s1	C16H20O5	CO[C@H]1CC(=O)C([C@H]2OC(=O)C(=C)[C@@H]2CCC(C)=O)=C1C		chebi:51867	chebi:25698	chebi:51689	chebi:37667	chebi:22950		reaxys	4845668;	;formula	C16H20O5;	;pmid	12735688
chebi:117190				2-[3-[2-furanyl(oxo)methyl]-1-indolyl]-N-(2-methoxyphenyl)acetamide		C22H18N2O4	374.390	XFFILBVOIUUCMG-UHFFFAOYSA-N	COC1=CC=CC=C1NC(=O)CN2C=C(C3=CC=CC=C32)C(=O)C4=CC=CO4	InChI=1S/C22H18N2O4/c1-27-19-10-5-3-8-17(19)23-21(25)14-24-13-16(15-7-2-4-9-18(15)24)22(26)20-11-6-12-28-20/h2-13H,14H2,1H3,(H,23,25)		chebi:46867		lincs	LSM-28639;	;formula	C22H18N2O4
chebi:117172				N-(4-methylphenyl)-2-[4-[(5-methyl-2-thiophenyl)methylidene]-2,5-dioxo-1-imidazolidinyl]acetamide		PSZVWNUEDJXAMD-UHFFFAOYSA-N	InChI=1S/C18H17N3O3S/c1-11-3-6-13(7-4-11)19-16(22)10-21-17(23)15(20-18(21)24)9-14-8-5-12(2)25-14/h3-9H,10H2,1-2H3,(H,19,22)(H,20,24)	CC1=CC=C(C=C1)NC(=O)CN2C(=O)C(=CC3=CC=C(S3)C)NC2=O	355.413	C18H17N3O3S				lincs	LSM-28621;	;formula	C18H17N3O3S
chebi:79343				glucolimnanthin		RYDIUEJGEAUJAI-OOMJLXHVSA-N	1-S-[2-(3-methoxyphenyl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose	InChI=1S/C15H21NO10S2/c1-24-9-4-2-3-8(5-9)6-11(16-26-28(21,22)23)27-15-14(20)13(19)12(18)10(7-17)25-15/h2-5,10,12-15,17-20H,6-7H2,1H3,(H,21,22,23)/b16-11-/t10-,12-,13+,14-,15+/m1/s1	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/CC2=CC(=CC=C2)OC	439.461	C15H21NO10S2		chebi:25235	chebi:79342		kegg	C08414;	;formula	C15H21NO10S2;	;cas	111810-95-8;	;pmid	3356070	24227117	22142246	19170637	21993210;	;knapsack	C00001475;	;reaxys	9296269
chebi:51861				methyl (S)-phenyl[(R)-piperidin-2-yl]acetate		methyl (2S)-phenyl[(2R)-piperidin-2-yl]acetate	InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13+/m1/s1	C14H19NO2	COC(=O)[C@H]([C@H]1CCCCN1)c1ccccc1	DUGOZIWVEXMGBE-OLZOCXBDSA-N	methyl (alphaS,2R)-phenyl-(piperidin-2-yl)acetate	233.30620		chebi:84276		beilstein	6208211;	;reaxys	6208211;	;formula	C14H19NO2
chebi:85387				tiagabine(1+)		PBJUNZJWGZTSKL-MRXNPFEDSA-O	C20H26NO2S2	Cc1ccsc1C(=CCC[NH+]1CCC[C@H](C1)C(O)=O)c1sccc1C	376.55500	InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/p+1/t16-/m1/s1	(3R)-1-[4,4-bis(3-methyl-2-thienyl)but-3-en-1-yl]-3-carboxypiperidinium				formula	C20H26NO2S2
chebi:98302				LSM-9681		C1CC1CN2[C@H]3CN4C(=CC=C(C4=O)C=CC5=CC=CC=C5)[C@@H]2[C@@H]([C@H]3CO)C(=O)NCC6=CC=CC=N6	C30H32N4O3	InChI=1S/C30H32N4O3/c35-19-24-26-18-34-25(14-13-22(30(34)37)12-11-20-6-2-1-3-7-20)28(33(26)17-21-9-10-21)27(24)29(36)32-16-23-8-4-5-15-31-23/h1-8,11-15,21,24,26-28,35H,9-10,16-19H2,(H,32,36)/t24-,26-,27+,28+/m0/s1	496.601	PXBRKQJFGKGCEB-GDWZEYGFSA-N		chebi:46770		lincs	LSM-9681;	;formula	C30H32N4O3
chebi:77012				methylseleninic acid		UEQANLFPOFICBH-UHFFFAOYSA-N	CH4O2Se	InChI=1S/CH4O2Se/c1-4(2)3/h1H3,(H,2,3)	Methylseleninate	C[Se](O)=O	methaneseleninic acid	127.00000				wikipedia	Methaneseleninic_Acid;	;kegg	C18902;	;formula	CH4O2Se;	;cas	28274-57-9;	;pmid	22640261	22711297	21519842	23995784	22095442	22128327	23470450	22975630	21910718	21500193	22348099	24515947	24001829	24447148	23613334	22179721;	;reaxys	1734752
chebi:66839				7-oxo-3,8,9-trihydroxy staurosporine		528.51280	InChI=1S/C28H24N4O7/c1-28-25(38-3)12(29-2)9-16(39-28)31-13-5-4-10(33)8-11(13)17-20-21(27(37)30-26(20)36)19-18-14(6-7-15(34)24(18)35)32(28)23(19)22(17)31/h4-8,12,16,25,29,33-35H,9H2,1-3H3,(H,30,36,37)/t12-,16-,25-,28+/m1/s1	(2S,3R,4R,6R)-11,22,23-trihydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1[2,6].0[7,28].0[8,13].0[15,19].0[20,27].0[21,26]]nonacosa-8,10,12,14,19,21,23,25,27-nonaene- 16,18-dione	C28H24N4O7	[H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccc(O)c(O)c3c3c4C(=O)NC(=O)c4c4c5cc(O)ccc5n2c4c13	(5S,6R,7R,9R)-1,2,12-trihydroxy-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9-tetrahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacene-14,16(15H)-dione	VDHMIDRUYQWJMP-WSDGDUIDSA-N				pmid	18484775;	;formula	C28H24N4O7
chebi:66066				IC202B		532.63090	BHNYEXHOBOECJW-UHFFFAOYSA-N	InChI=1S/C23H44N6O8/c24-14-4-1-7-17-27(34)22(32)12-10-20(30)25-15-5-2-8-18-28(35)23(33)13-11-21(31)26-16-6-3-9-19-29(36)37/h34-35H,1-19,24H2,(H,25,30)(H,26,31)	C23H44N6O8	NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCC[N+]([O-])=O	N-(5-aminopentyl)-N-hydroxy-N'-[5-(hydroxy{4-[(5-nitropentyl)amino]-4-oxobutanoyl}amino)pentyl]butanediamide		chebi:24650		reaxys	8462473;	;formula	C23H44N6O8;	;pmid	10726924
chebi:100740				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C25H30N2O7S/c1-32-17-5-7-19(8-6-17)35(30,31)27-16-4-9-22-20(10-16)21-11-18(33-23(14-28)25(21)34-22)12-24(29)26-13-15-2-3-15/h4-10,15,18,21,23,25,27-28H,2-3,11-14H2,1H3,(H,26,29)/t18-,21+,23-,25-/m1/s1	UYFCGOQSYKFWAJ-NGCSHXQWSA-N	C25H30N2O7S	COC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5CC5	502.582		chebi:35358		lincs	LSM-12114;	;formula	C25H30N2O7S
chebi:89598				Theaspirane		Theaspirane is I	Theaspirane b	Theaspirane (Isomer 1)	1-Oxaspiro-2,6,10,10-tetramethyl(4.5)dec-6-ene	(+/-)-theaspirane	2,6,10,10-tetramethyl-oxa-spiro-dec-6-ene	Theaspirane a	2,6,10,10-Tetramethyl-1-oxaspiro(4.5)dec-6-ene	Theaspirane, I	Theaspirane (Isomer 2)	GYUZHTWCNKINPY-UHFFFAOYSA-N	Theaspirane is II	194.314	CC1=CCCC(C)(C)C21CCC(C)O2	Theaspirane, II	6,9-Epoxy-4-megastigmene	2,6,10,10-Tetramethyl-1-Oxaspiro(4.5)dec-6-ene	2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-ene	FEMA 3774	2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-ene	C13H22O	Cis-theaspirane	InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3	2,6,10,10-Tetramethyl-1-oxa-spiro[4.5]dec-6-ene	2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-ene, 9CI				cas	36431-72-8;	;hmdb	HMDB36823;	;pmid	24023812;	;formula	C13H22O
chebi:86136				(5Z,9Z,12Z)-octadecatrienoic acid		5Z,9Z,12Z-octadecatrienoic acid	all-cis-octadeca-5,9,12-trienoic acid	HXQHFNIKBKZGRP-URPRIDOGSA-N	CCCCC\\C=C/C\\C=C/CC\\C=C/CCCC(O)=O	Pinolenic acid	278.42960	cis,cis,cis-5,9,12-Octadecatrienoic acid	C18:3n-6,9,13	C18H30O2	(5Z,9Z,12Z)-octadeca-5,9,12-trienoic acid	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13-		chebi:25633		wikipedia	Pinolenic_acid;	;formula	C18H30O2;	;lipid_maps_instance	LMFA01030344;	;cas	16833-54-8;	;reaxys	1912698;	;metacyc	CPD-14869;	;pmid	21953622	25916176	23988007	25213948	25306361	22309126	22753389
chebi:101041				LSM-12414		C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20-,21+,22-/m1/s1	XYLRKRISJMFHFX-RCUFNAHASA-N	473.563		chebi:24995		lincs	LSM-12414;	;formula	C25H35N3O6
chebi:74056				His-Ser		C9H14N4O4	histidylserine	InChI=1S/C9H14N4O4/c10-6(1-5-2-11-4-12-5)8(15)13-7(3-14)9(16)17/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17)/t6-,7-/m0/s1	KRBMQYPTDYSENE-BQBZGAKWSA-N	L-His-L-Ser	HS	N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(O)=O	Histidinyl-Serine	L-histidyl-L-serine	242.23190		chebi:46761		hmdb	HMDB28894;	;reaxys	756048;	;formula	C9H14N4O4
chebi:30463				telluric acid		dihydroxidodioxidotellurium	InChI=1S/H2O4Te/c1-5(2,3)4/h(H2,1,2,3,4)	[TeO2(OH)2]	Tellursaeure	193.61348	[H]O[Te](=O)(=O)O[H]	H2O4Te	H2TeO4	XHGGEBRKUWZHEK-UHFFFAOYSA-N	telluric acid				gmelin	130511;	;formula	H2O4Te
chebi:59360				hexacarboxylic acid anion		hexacarboxylic acid anions		chebi:29067		
chebi:99721				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]benzenesulfonamide		488.555	C24H28N2O7S	CJNJMLGGDUQPOS-HYWXBTQMSA-N	InChI=1S/C24H28N2O7S/c27-15-22-24-20(13-17(32-22)14-23(28)26-8-10-31-11-9-26)19-12-16(6-7-21(19)33-24)25-34(29,30)18-4-2-1-3-5-18/h1-7,12,17,20,22,24-25,27H,8-11,13-15H2/t17-,20-,22+,24+/m0/s1	C1COCCN1C(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5		chebi:35358		lincs	LSM-11100;	;formula	C24H28N2O7S
chebi:95989				1-[2-[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]ethynyl]-1-cyclopentanol		LZCYHHOYYPSMEH-HLIPFELVSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@H]1CNC)[C@H](C)CO	C22H32N2O5S	InChI=1S/C22H32N2O5S/c1-16-14-24(17(2)15-25)30(27,28)21-7-6-18(8-11-22(26)9-4-5-10-22)12-19(21)29-20(16)13-23-3/h6-7,12,16-17,20,23,25-26H,4-5,9-10,13-15H2,1-3H3/t16-,17-,20+/m1/s1	436.567		chebi:35618		lincs	LSM-7368;	;formula	C22H32N2O5S
chebi:60360				(S)-ethotoin		C11H12N2O2	(5S)-3-ethyl-5-phenylimidazolidine-2,4-dione	(5S)-3-ethyl-5-phenylhydantoin	(S)-(+)-ethotoin	CCN1C(=O)N[C@H](C1=O)c1ccccc1	InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)/t9-/m0/s1	(+)-ethotoin	204.22520	SZQIFWWUIBRPBZ-VIFPVBQESA-N		chebi:4888		pmid	1350205;	;formula	C11H12N2O2
chebi:78685				2-amino-6-hydroxyaminopurine		guanine oxime	166.14070	InChI=1S/C5H6N6O/c6-5-9-3-2(7-1-8-3)4(10-5)11-12/h1,12H,(H4,6,7,8,9,10,11)	UJUHACUYECLPGK-UHFFFAOYSA-N	2-Amino-N6-hydroxyadenine	2-Amino-N(6)-hydroxyadenine	2-amino-N(6)-hydroxyadenine	C5H6N6O	N(6)-hydroxy-3H-purine-2,6-diamine	Nc1nc(NO)c2nc[nH]c2n1				metacyc	CPD-15921;	;cas	7269-57-0;	;pmid	1870611	3158304	1714539	1870610	3937030	1831243	7022174	7017397	1870609	1870607	1870608	1870613	1870612	1908053	1908052	1870606	1651447	342940	1870605;	;formula	C5H6N6O;	;reaxys	11729999
chebi:85774				phosphatidylcholine (P-42:3)		852.257622	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC=C[*])OC([*])=O	C50H94NO7P		chebi:17810		formula	C50H94NO7P
chebi:109014				4-methyl-6-(2,2,3,3,4,4,5,5-octafluoropentoxy)-2-pyrimidinamine		CC1=CC(=NC(=N1)N)OCC(C(C(C(F)F)(F)F)(F)F)(F)F	C10H9F8N3O	339.186	InChI=1S/C10H9F8N3O/c1-4-2-5(21-7(19)20-4)22-3-8(13,14)10(17,18)9(15,16)6(11)12/h2,6H,3H2,1H3,(H2,19,20,21)	PYLQFLPNCXPNNY-UHFFFAOYSA-N				lincs	LSM-20412;	;formula	C10H9F8N3O
chebi:66698				(3R,4R)-(-)-6-methoxy-1-oxo-3-n-pentyl-3,4-dihydro-1H-isochromen-4-yl-acetate		(3R,4R)-(-)-6-methoxy-3,4-dihydro-4-acetoxy-5-n-pentyl-1H-2-benzopyran-1-one	CCCCC[C@H]1OC(=O)c2ccc(OC)cc2[C@H]1OC(C)=O	InChI=1S/C17H22O5/c1-4-5-6-7-15-16(21-11(2)18)14-10-12(20-3)8-9-13(14)17(19)22-15/h8-10,15-16H,4-7H2,1-3H3/t15-,16-/m1/s1	(3R,4R)-6-methoxy-1-oxo-3-pentyl-3,4-dihydro-1H-isochromen-4-yl acetate	306.35360	XFZDFYYRUDDKBS-HZPDHXFCSA-N	C17H22O5		chebi:47622	chebi:35618		pmid	17870137;	;formula	C17H22O5;	;reaxys	15809380
chebi:53788				(R)-aminoglutethimide		232.27830	C13H16N2O2	CC[C@@]1(CCC(=O)NC1=O)c1ccc(N)cc1	(3R)-3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione	InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/t13-/m1/s1	(+)-3-(4-Aminophenyl)-3-ethyl-2,6-piperidinedione	ROBVIMPUHSLWNV-CYBMUJFWSA-N		chebi:2654		beilstein	481673;	;drugbank	DB00357;	;formula	C13H16N2O2;	;cas	55511-44-9
chebi:10095				Z-Arg-Arg-NHMec		Benzyloxycarbonylarginyl-arginine 4-methylcoumarin-7-ylamide	C30H39N9O6	Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)OCc3ccccc3)ccc12	621.689	DLELKZFCVLJXKZ-GOTSBHOMSA-N	Z-Arg-Arg-NHMec	InChI=1S/C30H39N9O6/c1-18-15-25(40)45-24-16-20(11-12-21(18)24)37-26(41)22(9-5-13-35-28(31)32)38-27(42)23(10-6-14-36-29(33)34)39-30(43)44-17-19-7-3-2-4-8-19/h2-4,7-8,11-12,15-16,22-23H,5-6,9-10,13-14,17H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,31,32,35)(H4,33,34,36)/t22-,23-/m0/s1		chebi:16670		cas	88937-61-5;	;kegg	C02334;	;formula	C30H39N9O6
chebi:119761				LSM-31205		PJAYKLYFYLNPHZ-SFYKDHMMSA-N	InChI=1S/C24H38N2O5S/c1-5-6-20-7-8-24-22(13-20)31-23(16-25(4)15-21-9-11-30-12-10-21)18(2)14-26(19(3)17-27)32(24,28)29/h5-8,13,18-19,21,23,27H,9-12,14-17H2,1-4H3/t18-,19-,23+/m0/s1	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)CC3CCOCC3)C)[C@@H](C)CO	466.636	C24H38N2O5S				lincs	LSM-31205;	;formula	C24H38N2O5S
chebi:129572				[(1R)-2-[(4-chlorophenyl)methyl]-7-methoxy-1'-methylsulfonyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		InChI=1S/C23H26ClN3O4S/c1-31-17-7-8-18-19(9-17)25-22-20(11-28)26(10-15-3-5-16(24)6-4-15)12-23(21(18)22)13-27(14-23)32(2,29)30/h3-9,20,25,28H,10-14H2,1-2H3/t20-/m0/s1	BKEQBVYQSWYCAQ-FQEVSTJZSA-N	475.990	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)S(=O)(=O)C)CC5=CC=C(C=C5)Cl)CO	C23H26ClN3O4S				lincs	LSM-41123;	;formula	C23H26ClN3O4S
chebi:41443				(S)-4,4'-(1-methylethane-1,2-diyl)bis(piperazine-2,6-dione)		C11H16N4O4	268.26930	[H]N1C(=O)C([H])([H])N(C([H])([H])C1=O)C([H])([H])[C@]([H])(N1C([H])([H])C(=O)N([H])C(=O)C1([H])[H])C([H])([H])[H]	InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m1/s1	(S)-4,4'-(1-METHYL-1,2-ETHANEDIYL)BIS-2,6-PIPERAZINEDIONE	BMKDZUISNHGIBY-SSDOTTSWSA-N	4,4'-(2R)-propane-1,2-diyldipiperazine-2,6-dione		chebi:35356		pdbechem	CDX;	;formula	C11H16N4O4
chebi:26887				tetrachloro-cis,cis-muconic acid		(2Z,4Z)-2,3,4,5-tetrachlorohexa-2,4-dienedioic acid	OPEJMVTXTHBTBS-CCAGOZQPSA-N	C6H2Cl4O4	OC(=O)C(\\Cl)=C(Cl)/C(Cl)=C(/Cl)C(O)=O	(Z,Z)-2,3,4,5-tetrachloro-2,4-hexadienedioic acid	279.88848	InChI=1S/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/b3-1-,4-2-		chebi:38437		beilstein	1713760;	;kegg	C18241;	;formula	C6H2Cl4O4
chebi:95716				N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		InChI=1S/C32H33N3O7/c1-20-16-35(21(2)18-36)32(38)25-13-22(9-10-23-7-5-6-8-26(23)39-4)15-33-30(25)42-29(20)17-34(3)31(37)24-11-12-27-28(14-24)41-19-40-27/h5-8,11-15,20-21,29,36H,16-19H2,1-4H3/t20-,21-,29-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3OC)O[C@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@@H](C)CO	MIOBFWIJYZOKSQ-WURXVLGASA-N	571.622	C32H33N3O7				lincs	LSM-7095;	;formula	C32H33N3O7
chebi:103350				LSM-14694		GTRXSASKUSVSHJ-UETOGOEVSA-N	InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)28-15-8-7-14-27(28)26-13-6-5-10-23(26)20-38-29(21)18-31(3)39(35,36)25-12-9-11-24(16-25)37-4/h5-16,21-22,29,33H,17-20H2,1-4H3/t21-,22+,29-/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)[C@@H](C)CO	C30H36N2O6S	552.684		chebi:35358		lincs	LSM-14694;	;formula	C30H36N2O6S
chebi:1931				4-Substituted anilide		119.121	4-Substituted anilide	[*]C(=O)Nc1ccc([*])cc1	C7H5NOR2				kegg	C03083;	;formula	C7H5NOR2
chebi:2665				amitraz		1,5-di(2,4-dimethylphenyl)-3-methyl-1,3,5-triazapenta-1,4-diene	CN(C=Nc1ccc(C)cc1C)C=Nc1ccc(C)cc1C	N,N'-(methyliminodimethylidyne)bis-2,4-xylidine	Amitraz	Mitac	InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3	QXAITBQSYVNQDR-UHFFFAOYSA-N	N'-(2,4-dimethylphenyl)-N-{[(2,4-dimethylphenyl)imino]methyl}-N-methylmethanimidamide	C19H23N3	293.40600		chebi:51917		wikipedia	Amitraz;	;pesticides	amitraz;	;kegg	D02380	C10995;	;formula	C19H23N3;	;cas	33089-61-1;	;beilstein	2946590;	;pmid	15822764	10885999	24288053	25053051;	;reaxys	2946590
chebi:125570				4-(2-aminoethyl)benzene-1,3-diol		153.179	C1=CC(=C(C=C1O)O)CCN	InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-2,5,10-11H,3-4,9H2	C8H11NO2	URFGSZVXJZMYHZ-UHFFFAOYSA-N		chebi:32877		lincs	LSM-37104;	;formula	C8H11NO2
chebi:106804				1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		590.754	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C	C34H46N4O5	HBVPERRGRWZCML-JUVNKOCGSA-N	InChI=1S/C34H46N4O5/c1-23-20-38(24(2)22-39)33(40)29-19-27(35-34(41)36-30-15-10-13-26-12-6-7-14-28(26)30)16-17-31(29)43-25(3)11-8-9-18-42-32(23)21-37(4)5/h6-7,10,12-17,19,23-25,32,39H,8-9,11,18,20-22H2,1-5H3,(H2,35,36,41)/t23-,24+,25-,32+/m0/s1		chebi:24995		lincs	LSM-18159;	;formula	C34H46N4O5
chebi:57664				6-hydroxynicotinate(1-)		6-hydroxynicotinate anion	InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/p-1	6-hydroxypyridine-3-carboxylate	138.10090	C6H4NO3	BLHCMGRVFXRYRN-UHFFFAOYSA-M	Oc1ccc(cn1)C([O-])=O	6-hydroxynicotinate		chebi:35757		gmelin	2457083;	;formula	C6H4NO3
chebi:29768				hydroxyazanyl		H2NO	hydridohydroxidonitrogen(.)	32.02202	MMZRZHBDYRHGII-UHFFFAOYSA-N	HONH(.)	InChI=1S/H2NO/c1-2/h1-2H	[H][N]O[H]	hydroxyazanyl				formula	H2NO
chebi:129491				LSM-41042		InChI=1S/C28H25FN2O3/c29-23-8-4-7-22(15-23)28(34)30-16-24-27(25(18-32)31(24)26(33)17-30)21-13-11-20(12-14-21)10-9-19-5-2-1-3-6-19/h1-15,24-25,27,32H,16-18H2/t24-,25-,27+/m1/s1	C28H25FN2O3	QXMNWFOSYHIOCR-SLQPCKNISA-N	456.509	C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)C3=CC(=CC=C3)F)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5				lincs	LSM-41042;	;formula	C28H25FN2O3
chebi:95300				(8S,9S,10R,11S,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one		C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@@H]3CC[C@@]4(C(=O)CO)O)C)O	InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15+,16-,18+,19-,20-,21-/m0/s1	362.461	C21H30O5	JYGXADMDTFJGBT-JXJRQGLWSA-N				lincs	LSM-6649;	;formula	C21H30O5
chebi:16803		chebi:21602	chebi:7194	chebi:12465		N-acetylanthranilate		N-acetylanthranilate	178.16476	QSACCXVHEVWNMX-UHFFFAOYSA-M	CC(=O)Nc1ccccc1C([O-])=O	C9H8NO3	N-Acetylanthranilate	2-(acetylamino)benzoate	InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/p-1	2-acetamidobenzoate		chebi:61666		kegg	C06332;	;formula	C9H8NO3
chebi:91775				4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol		CC(C(C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O	InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3	C17H21NO3	287.354	IOVGROKTTNBUGK-UHFFFAOYSA-N		chebi:32877		lincs	LSM-1664;	;formula	C17H21NO3
chebi:2437				acronycine		321.36980	SMPZPKRDRQOOHT-UHFFFAOYSA-N	6-methoxy-3,3,12-trimethyl-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-one	Acronine	3,12-dihydro-6-methoxy-3,3,12-trimethyl-7H-pyrano[2,3-c]acridin-7-one	COc1cc2OC(C)(C)C=Cc2c2n(C)c3ccccc3c(=O)c12	C20H19NO3	InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3	Acronycine		chebi:61878		cas	7008-42-6;	;beilstein	312954;	;kegg	D02378	C10632;	;knapsack	C00002130;	;formula	C20H19NO3
chebi:126175				N-(2-aminophenyl)-N'-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide		KPNIWBUOMWGGPJ-TWVHRYOLSA-N	InChI=1S/C36H45Cl2N5O5/c1-23-19-43(24(2)22-44)36(47)26-10-9-13-31(35(26)48-32(23)21-42(3)20-25-16-17-27(37)28(38)18-25)41-34(46)15-6-4-5-14-33(45)40-30-12-8-7-11-29(30)39/h7-13,16-18,23-24,32,44H,4-6,14-15,19-22,39H2,1-3H3,(H,40,45)(H,41,46)/t23-,24-,32-/m0/s1	C36H45Cl2N5O5	698.680	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO				lincs	LSM-37742;	;formula	C36H45Cl2N5O5
chebi:129018				N-(2-aminophenyl)-N'-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO	InChI=1S/C35H44ClN5O7S/c1-23-20-41(24(2)22-42)35(45)27-10-9-13-30(34(27)48-31(23)21-40(3)49(46,47)26-18-16-25(36)17-19-26)39-33(44)15-6-4-5-14-32(43)38-29-12-8-7-11-28(29)37/h7-13,16-19,23-24,31,42H,4-6,14-15,20-22,37H2,1-3H3,(H,38,43)(H,39,44)/t23-,24-,31+/m1/s1	714.274	FLULYEBPWOEKQH-GQIGMWPISA-N	C35H44ClN5O7S		chebi:35358		lincs	LSM-40570;	;formula	C35H44ClN5O7S
chebi:101375				LSM-12739		536.684	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4C)[C@H](C)CO	C30H36N2O5S	RCQCJVVJEHACDL-MRJKTFCFSA-N	InChI=1S/C30H36N2O5S/c1-21-11-5-10-16-29(21)38(35,36)31(4)18-28-22(2)17-32(23(3)19-33)30(34)27-15-9-8-14-26(27)25-13-7-6-12-24(25)20-37-28/h5-16,22-23,28,33H,17-20H2,1-4H3/t22-,23-,28+/m1/s1		chebi:35358		lincs	LSM-12739;	;formula	C30H36N2O5S
chebi:108576				2-(2,4-dimethoxyphenyl)-5-methyl-4-[[4-(4-quinazolinyl)-1-piperazinyl]methyl]oxazole		CC1=C(N=C(O1)C2=C(C=C(C=C2)OC)OC)CN3CCN(CC3)C4=NC=NC5=CC=CC=C54	InChI=1S/C25H27N5O3/c1-17-22(28-25(33-17)20-9-8-18(31-2)14-23(20)32-3)15-29-10-12-30(13-11-29)24-19-6-4-5-7-21(19)26-16-27-24/h4-9,14,16H,10-13,15H2,1-3H3	C25H27N5O3	445.515	ZFZWTCOXZVMVOQ-UHFFFAOYSA-N				lincs	LSM-19950;	;formula	C25H27N5O3
chebi:75920				(R,R)-2-methyl-6-phytylhydroquinone		6-phytyltoluquinol	InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22,28-29H,7-15,17H2,1-6H3/b23-16+/t21-,22-/m1/s1	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\Cc1cc(O)cc(C)c1O	(R,R)-2-methyl-6-phytylquinol	402.65290	C27H46O2	2-methyl-6-phytyl-1,4-benzene-1,4-diol	GTWCNYRFOZKWTL-UOFXASEASA-N	2-methyl-6-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]benzene-1,4-diol		chebi:75406		pmid	21223386;	;kegg	C15882;	;reaxys	6978431;	;formula	C27H46O2;	;metacyc	MPBQ
chebi:84925				omega-hydroxyphytanic acid		328.52980	C20H40O3	CBZPGRKSSXCZLI-UHFFFAOYSA-N	CC(CO)CCCC(C)CCCC(C)CCCC(C)CC(O)=O	InChI=1S/C20H40O3/c1-16(10-6-12-18(3)14-20(22)23)8-5-9-17(2)11-7-13-19(4)15-21/h16-19,21H,5-15H2,1-4H3,(H,22,23)	16-hydroxy-3,7,11,15-tetramethylhexadecanoic acid		chebi:15904	chebi:24654	chebi:39417	chebi:62499		pmid	15102880;	;formula	C20H40O3;	;reaxys	11001403
chebi:132348				triptonoterpene		WENIWZBFJBCNNG-OXJNMPFZSA-N	InChI=1S/C20H28O2/c1-12(2)13-6-8-15-14(18(13)22)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h6,8,12,16,22H,7,9-11H2,1-5H3/t16-,20+/m0/s1	14-hydroxyabieta-8(14),9(11),12-trien-3-one	O=C1C([C@]2([C@](CC1)(C=3C(CC2)=C(O)C(=CC3)C(C)C)C)[H])(C)C	C20H28O2	300.436		chebi:36130		cas	99694-87-8;	;knapsack	C00035772;	;pmid	17265278	25237706;	;formula	C20H28O2;	;reaxys	7432793
chebi:38863				trans-decalin		trans-perhydronaphthalene	t-decalin	NNBZCPXTIHJBJL-MGCOHNPYSA-N	C10H18	138.24992	trans-bicyclo[4.4.0]decane	InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10-	(4ar,8ar)-decahydronaphthalene	[H][C@@]12CCCC[C@@]1([H])CCCC2	trans-decahydronaphthalene		chebi:38853		cas	493-02-7;	;beilstein	2036251;	;pmid	24069247	24276860	3712490	5968538	23959504;	;formula	C10H18;	;reaxys	2036251
chebi:105789				5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-[4-(methylthio)phenyl]methyl]-1,2-dihydropyrazol-3-one		BQFAVSLKHODAPH-UHFFFAOYSA-N	330.406	InChI=1S/C16H18N4O2S/c1-8-12(15(21)19-17-8)14(13-9(2)18-20-16(13)22)10-4-6-11(23-3)7-5-10/h4-7,14H,1-3H3,(H2,17,19,21)(H2,18,20,22)	C16H18N4O2S	CC1=C(C(=O)NN1)C(C2=CC=C(C=C2)SC)C3=C(NNC3=O)C		chebi:35683		lincs	LSM-17151;	;formula	C16H18N4O2S
chebi:15626		chebi:18593	chebi:740	chebi:250	chebi:10907	chebi:19137		12(S)-HPETE		(5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyeicosa-5,8,10,14-tetraenoate	12-Hydroperoxyicosatetraenoic acid	InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1	(5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyicosa-5,8,10,14-tetraenoate	C20H32O4	336.46568	CCCCC\\C=C/C[C@H](OO)\\C=C\\C=C/C\\C=C/CCCC(O)=O	Arachidonic acid omega-9 hydroperoxide	12(S)-HPETE	12-HpETE	omega-9-Hydroperoxyarachidonic acid	12-Hydroperoxyicosatetraenoate	(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid	(5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyicosa-5,8,10,14-tetraenoic acid	12-Oohete	12-Hydroperoxyeicosatetraenoic acid	omega-9 Hpaa	ZIOZYRSDNLNNNJ-LQWMCKPYSA-N	12-Hydroperoxyeicosatetraenoate	12-Hpete		chebi:24644		cas	67675-13-2;	;kegg	C05965;	;formula	C20H32O4;	;lipid_maps_instance	LMFA03060042	LMFA03060013
chebi:99478				LSM-10857		593.711	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)F)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C32H36FN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(27-14-7-8-15-28(27)35(31)4)26-13-6-5-10-23(26)20-41-29(21)18-34(3)42(39,40)25-12-9-11-24(33)16-25/h5-16,21-22,29,37H,17-20H2,1-4H3/t21-,22-,29+/m0/s1	C32H36FN3O5S	QBEIQJOXWRLXRW-IHMCZWCLSA-N		chebi:46867		lincs	LSM-10857;	;formula	C32H36FN3O5S
chebi:95107				N-(1-phenylethyl)-2-(1-pyrrolidinyl)-4-quinazolinamine		CC(C1=CC=CC=C1)NC2=NC(=NC3=CC=CC=C32)N4CCCC4	InChI=1S/C20H22N4/c1-15(16-9-3-2-4-10-16)21-19-17-11-5-6-12-18(17)22-20(23-19)24-13-7-8-14-24/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,21,22,23)	318.416	C20H22N4	HKGJEZIGDHFJFL-UHFFFAOYSA-N				lincs	LSM-6371;	;formula	C20H22N4
chebi:4305				dacarbazine		5-(dimethyltriazeno)imidazole-4-carboxamide	Dacarbazine	NSC 45388	ICDMT	Imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazeno)-	dacarbazine	dacarbazinum	182.18344	FDKXTQMXEQVLRF-UHFFFAOYSA-N	HSDB 3219	4-(3,3-dimethyl-1-triazeno)imidazole-5-carboxamide	5-(3,3-dimethyltriazeno)imidazole-4-carboxamide	dacarbazina	NSC-45388	InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)	Dtic-Dome (TN)	DIC	DTCI	C6H10N6O	5-(3,3-dimethyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide	5-(3,3-Dimethyl-1-triazeno)imidazole-4-carboxamide	NCI-C04717	5-(3,3-dimethyl-1-triazeno)imidazole-4-carboxamide	CN(C)N=Nc1[nH]cnc1C(N)=O	4-(dimethyltriazeno)imidazole-5-carboxamide	4-(5)-(3,3-dimethyl-1-triazeno)imidazole-5(4)-carboxamide		chebi:72573	chebi:29347		wikipedia	Dacarbazine;	;beilstein	521487;	;kegg	C06936	D00288;	;formula	C6H10N6O;	;cas	4342-03-4;	;drugbank	DB00851;	;pmid	23318786	11318431	10751609	15010317	20082117	23029050	21654834	12195827	21471822;	;reaxys	521487
chebi:126054				2-(dimethylamino)-N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylacetamide		CC(C)N(C[C@H]1[C@@H]([C@@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)CN(C)C	397.534	C19H31N3O4S	InChI=1S/C19H31N3O4S/c1-14(2)21(18(24)12-20(3)4)11-16-19(15-9-7-6-8-10-15)17(13-23)22(16)27(5,25)26/h6-10,14,16-17,19,23H,11-13H2,1-5H3/t16-,17-,19-/m0/s1	KFSCSKZDNNPRDI-LNLFQRSKSA-N				lincs	LSM-37621;	;formula	C19H31N3O4S
chebi:87387				chromoxane cyanin R(3-)		chromoxane cyanin R trianion	InChI=1S/C23H18O9S/c1-11-7-13(9-16(20(11)24)22(26)27)19(15-5-3-4-6-18(15)33(30,31)32)14-8-12(2)21(25)17(10-14)23(28)29/h3-10,24H,1-2H3,(H,26,27)(H,28,29)(H,30,31,32)/p-3/b19-14+	CC1=C\\C(C=C(C([O-])=O)C1=O)=C(\\c1cc(C)c(O)c(c1)C([O-])=O)c1ccccc1S([O-])(=O)=O	KXOWVZNVTQLQPD-XMHGGMMESA-K	C23H15O9S	5-[(3-carboxylato-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfonatophenyl)methyl]-2-hydroxy-3-methylbenzoate	chromoxane cyanin R anion	467.42600		chebi:33554	chebi:24675		formula	C23H15O9S
chebi:122569				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4	SLSVJKSFTBBFSH-TYPXCFOJSA-N	552.687	C29H36N4O5S	InChI=1S/C29H36N4O5S/c1-21-17-33(18-23-9-8-14-30-16-23)22(2)20-38-27-15-24(31-39(35,36)25-10-6-5-7-11-25)12-13-26(27)29(34)32(3)19-28(21)37-4/h5-16,21-22,28,31H,17-20H2,1-4H3/t21-,22+,28-/m0/s1		chebi:24995		lincs	LSM-34012;	;formula	C29H36N4O5S
chebi:127987				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO	BPRBOEBHCISTIC-HKQNKLGGSA-N	614.776	InChI=1S/C36H46N4O5/c1-26-22-40(27(2)25-41)36(43)32-21-31(37-35(42)15-16-39-17-19-44-20-18-39)13-14-33(32)45-34(26)24-38(3)23-28-9-11-30(12-10-28)29-7-5-4-6-8-29/h4-14,21,26-27,34,41H,15-20,22-25H2,1-3H3,(H,37,42)/t26-,27+,34-/m1/s1	C36H46N4O5				lincs	LSM-39543;	;formula	C36H46N4O5
chebi:105563				3-[(4-methoxyanilino)methyl]-1H-quinolin-2-one		C17H16N2O2	IMNVQHKWVRAIIQ-UHFFFAOYSA-N	COC1=CC=C(C=C1)NCC2=CC3=CC=CC=C3NC2=O	InChI=1S/C17H16N2O2/c1-21-15-8-6-14(7-9-15)18-11-13-10-12-4-2-3-5-16(12)19-17(13)20/h2-10,18H,11H2,1H3,(H,19,20)	280.322				lincs	LSM-16926;	;formula	C17H16N2O2
chebi:129063				(6S,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4	DUFLBGPFMCCCEO-KCZVDYSFSA-N	405.447	InChI=1S/C23H23N3O4/c1-30-12-2-3-16-4-6-17(7-5-16)22-19-13-25(14-21(28)26(19)20(22)15-27)23(29)18-8-10-24-11-9-18/h4-11,19-20,22,27H,12-15H2,1H3/t19-,20-,22-/m1/s1	C23H23N3O4				lincs	LSM-40615;	;formula	C23H23N3O4
chebi:84795				1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phosphocholine		MWXAIAMSOXOQJK-JIXVGTEKSA-N	Phosphatidylcholine(16:0/22:5n6)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	PC(16:0/22:5)	808.11890	GPCho(16:0/22:5w6)	GPCho(16:0/22:5n6)	Phosphatidylcholine(16:0/22:5w6)	C46H82NO8P	(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(hexadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	1-Palmitoyl-2-docosapentaenoyl-sn-glycero-3-phosphocholine	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,27,29,33,35,44H,6-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b16-14-,21-20-,24-23-,29-27-,35-33-/t44-/m1/s1	PC(16:0/22:5(4Z,7Z,10Z,13Z,16Z))		chebi:64525		hmdb	HMDB07989;	;formula	C46H82NO8P;	;lipid_maps_instance	LMGP01010645
chebi:28620		chebi:6455	chebi:25034		licoisoflavone A		KCUZCRLRQVRBBV-UHFFFAOYSA-N	3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-4H-chromen-4-one	354.35330	CC(C)=CCc1c(O)ccc(c1O)-c1coc2cc(O)cc(O)c2c1=O	Licoisoflavone A	phaseoluteone	C20H18O6	2',4',5,7-Tetrahydroxy-3'-(3,3-dimethylallyl)isoflavone	InChI=1S/C20H18O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3		chebi:55465		pmid	11783953	11499034	23074904;	;kegg	C10486;	;hmdb	HMDB34125;	;formula	C20H18O6;	;lipid_maps_instance	LMPK12050286;	;cas	66056-19-7;	;metacyc	CPD-6643;	;knapsack	C00002542;	;reaxys	1663610
chebi:73249				5beta-cucurbitane		ZYZJWAJOTPNVPI-QJMYWHNVSA-N	C30H54	(4R,5S,9beta)-9,10,14-trimethyl-4,9-cyclo-9,10-secocholestane	414.74980	InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-16-18-30(8)26-15-14-24-25(13-10-17-27(24,4)5)28(26,6)19-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23-,24+,25-,26-,28+,29-,30+/m1/s1	[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@@]([H])(CCCC4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)CCCC(C)C		chebi:73245		formula	C30H54
chebi:31560				Estradiol dipropionate		InChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3/t18-,19-,20+,21+,24+/m1/s1	C24H32O4	CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC(=O)CC)ccc4[C@H]3CC[C@]12C	Estradiol dipropionate	384.509	JQIYNMYZKRGDFK-RUFWAXPRSA-N				cas	113-38-2;	;kegg	D01617	C13077;	;formula	C24H32O4
chebi:123975				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		InChI=1S/C30H43N3O5/c1-21-19-33(22(2)20-34)30(36)26-17-25(32-29(35)16-24-11-6-5-7-12-24)13-14-27(26)38-23(3)10-8-9-15-37-28(21)18-31-4/h5-7,11-14,17,21-23,28,31,34H,8-10,15-16,18-20H2,1-4H3,(H,32,35)/t21-,22+,23-,28-/m1/s1	C30H43N3O5	525.681	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CNC	GZRWXBHQPNTACC-JTNFPWQOSA-N		chebi:24995		lincs	LSM-35417;	;formula	C30H43N3O5
chebi:28327		chebi:25485	chebi:7484		naringenin 7-O-beta-D-glucoside		DLIKSSGEMUFQOK-SFTVRKLSSA-N	(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside	OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	C21H22O10	Prunin	InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1	Naringenin 7-O-beta-D-glucoside	434.39338	(S)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one		chebi:38749	chebi:13637		cas	529-55-5;	;kegg	C09099;	;formula	C21H22O10;	;beilstein	66743;	;pmid	21941631	23202537	1896517	23354392	20553344;	;knapsack	C00000998;	;reaxys	66743
chebi:60999				3,5-diiodotyrosyl-3,5-diiodotyrosyl-3,5-diiodotyrosine		KGJFFRWAUJRENS-UHFFFAOYSA-N	InChI=1S/C27H23I6N3O7/c28-13-1-10(2-14(29)22(13)37)7-19(34)25(40)35-20(8-11-3-15(30)23(38)16(31)4-11)26(41)36-21(27(42)43)9-12-5-17(32)24(39)18(33)6-12/h1-6,19-21,37-39H,7-9,34H2,(H,35,40)(H,36,41)(H,42,43)	1262.91420	3,3',3'',5,5',5''-hexaiodotrinitrotyrosine	3,5-diiodotyrosyl-3,5-diiodotyrosyl-3,5-diiodotyrosine	hexaiodotrinitrotyrosine	C27H23I6N3O7	NC(Cc1cc(I)c(O)c(I)c1)C(=O)NC(Cc1cc(I)c(O)c(I)c1)C(=O)NC(Cc1cc(I)c(O)c(I)c1)C(O)=O	3,5,3',5',3'',5''-hexaiodotrinitrotyrosine		chebi:47923		pmid	15206583;	;formula	C27H23I6N3O7
chebi:108450				1-amino-5-(4-morpholinyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylic acid ethyl ester		CCOC(=O)C1=C(C2=C3CCCCC3=C(N=C2S1)N4CCOCC4)N	361.460	InChI=1S/C18H23N3O3S/c1-2-24-18(22)15-14(19)13-11-5-3-4-6-12(11)16(20-17(13)25-15)21-7-9-23-10-8-21/h2-10,19H2,1H3	CPLHVPAYUQAHAW-UHFFFAOYSA-N	C18H23N3O3S				lincs	LSM-19826;	;formula	C18H23N3O3S
chebi:119471				LSM-30919		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)CN4CCOCC4)[C@@H](C)CO	InChI=1S/C29H39N3O6S/c1-22-18-32(23(2)21-33)39(35,36)28-12-11-25(10-9-24-7-5-4-6-8-24)17-26(28)38-27(22)19-30(3)29(34)20-31-13-15-37-16-14-31/h4-12,17,22-23,27,33H,13-16,18-21H2,1-3H3/t22-,23+,27-/m1/s1	BANHLTBDTXCVOB-QSEAXJEQSA-N	C29H39N3O6S	557.704				lincs	LSM-30919;	;formula	C29H39N3O6S
chebi:114243				2-cyano-3-[2-(2,6-dimethyl-4-morpholinyl)-4-oxo-3-pyrido[1,2-a]pyrimidinyl]-2-propenamide		InChI=1S/C18H19N5O3/c1-11-9-22(10-12(2)26-11)17-14(7-13(8-19)16(20)24)18(25)23-6-4-3-5-15(23)21-17/h3-7,11-12H,9-10H2,1-2H3,(H2,20,24)	JRNPIVZDDPZRMJ-UHFFFAOYSA-N	C18H19N5O3	353.376	CC1CN(CC(O1)C)C2=C(C(=O)N3C=CC=CC3=N2)C=C(C#N)C(=O)N				lincs	LSM-25704;	;formula	C18H19N5O3
chebi:119445				LSM-30894		InChI=1S/C31H36N2O5/c1-21-16-33(22(2)19-34)30(35)28-11-7-6-10-27(28)26-9-5-4-8-25(26)20-38-29(21)18-32(3)17-23-12-14-24(15-13-23)31(36)37/h4-15,21-22,29,34H,16-20H2,1-3H3,(H,36,37)/t21-,22+,29-/m0/s1	QLSXNEUKVNJNBQ-KERYWQKISA-N	516.629	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	C31H36N2O5		chebi:22723		lincs	LSM-30894;	;formula	C31H36N2O5
chebi:19475				2-aminopentanoic acid		Nva	2-aminovaleric acids	2-Aminovaleric acid	C5H11NO2	InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)	DL-Norvaline	DL-alpha-aminovaleric acid	2-aminopentanoic acids	norvaline	CCCC(N)C(O)=O	norvalines	alpha-aminovaleric acid	SNDPXSYFESPGGJ-UHFFFAOYSA-N	alpha-DL-aminopentanoic acid	117.14630	alpha-aminopentanoic acid		chebi:83925		wikipedia	Norvaline;	;cas	760-78-1;	;reaxys	1721160;	;formula	C5H11NO2;	;drugbank	DB04185
chebi:90456				lysophosphatidylinositol 18:1		LPI(18:1)	598.661	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](CO*)O*)(=O)O)O	C27H51O12P	LPI 18:1		chebi:64931		formula	C27H51O12P
chebi:128160				(8R,9R,10R)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4CCCC4	C25H35N3O3	425.565	LNDCJTLPGUEJLJ-KMDXXIMOSA-N	InChI=1S/C25H35N3O3/c1-31-16-6-7-19-10-12-20(13-11-19)24-22-17-27(25(30)26-21-8-2-3-9-21)14-4-5-15-28(22)23(24)18-29/h10-13,21-24,29H,2-5,8-9,14-18H2,1H3,(H,26,30)/t22-,23-,24+/m0/s1				lincs	LSM-39715;	;formula	C25H35N3O3
chebi:106869				N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C	JFWSYQFTTWMPPF-ZSTWQFLISA-N	InChI=1S/C27H42F3N3O5/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)38-20(3)8-6-7-13-37-24(18)16-32(4)5/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19+,20-,24+/m1/s1	C27H42F3N3O5	545.636		chebi:24995		lincs	LSM-18224;	;formula	C27H42F3N3O5
chebi:84633				iron(III) vibrioferrin		487.17300	C[C@@H]1N2C(=O)CCC2(O)C(=O)O[Fe]2OC(=O)C[C@@](O)(CC(=O)OCCNC1=O)C(=O)O2	[(2S)-2-{2-[2-({(2S)-2-[2-(carboxy-kappa(2)O,O')-2-hydroxy-5-oxopyrrolidin-1-yl]propanoyl}amino)ethoxy]-2-oxoethyl}-2-hydroxysuccinato(3-)-kappa(4)O(1),O(4),OO'(1),O'(4)]iron	C16H19FeN2O12	iron(3+) (2R)-2-[2-(2-{[(2S)-2-(2-carboxylato-2-hydroxy-5-oxopyrrolidin-1-yl)propanoyl]amino}ethoxy)-2-oxoethyl]-2-hydroxysuccinate				pmid	19821595;	;formula	C16H19FeN2O12
chebi:128248				[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-pyridinyl)methanone		AVFJRCXGABTTSO-GPXNEJASSA-N	InChI=1S/C25H25N3O3/c1-31-23-11-5-2-7-18(23)14-27-21-15-28(25(30)17-8-6-12-26-13-17)20-10-4-3-9-19(20)24(21)22(27)16-29/h2-13,21-22,24,29H,14-16H2,1H3/t21-,22+,24+/m1/s1	415.485	C25H25N3O3	COC1=CC=CC=C1CN2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@@H]2CO)C(=O)C5=CN=CC=C5				lincs	LSM-39803;	;formula	C25H25N3O3
chebi:71516				cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside](1-)		ZPPQIOUITZSYAO-MNOAYJSQSA-M	2-(3,4-dihydroxyphenyl)-3-{[2-O-(beta-D-xylopyranosyl)-beta-D-galactopyranosyl]oxy}chromenium-5,7-diolate	OC[C@H]1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O	579.48360	C26H27O15	InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p-1/t15-,18-,19+,20+,21+,22-,24-,25+,26-/m1/s1	cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside]				formula	C26H27O15
chebi:129384				1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-methylsulfonyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone		CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)COC)S(=O)(=O)C)CO	C20H27N3O6S	SBUHFYFAKJYXSN-INIZCTEOSA-N	437.512	InChI=1S/C20H27N3O6S/c1-21-15-7-13(29-3)5-6-14(15)18-19(21)16(8-24)23(30(4,26)27)12-20(18)10-22(11-20)17(25)9-28-2/h5-7,16,24H,8-12H2,1-4H3/t16-/m0/s1				lincs	LSM-40935;	;formula	C20H27N3O6S
chebi:16076		chebi:11315	chebi:731	chebi:19128		11alpha-hydroxyprogesterone		4-pregnen-11alpha-ol-3,20-dione	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O	InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1	11alpha-hydroxypregn-4-ene-3,20-dione	C21H30O3	(11alpha)-11-hydroxypregn-4-ene-3,20-dione	BFZHCUBIASXHPK-QJSKAATBSA-N	11alpha-Hydroxyprogesterone	330.46110		chebi:36885	chebi:47909		beilstein	2224223;	;kegg	C03747;	;hmdb	HMDB00920;	;formula	C21H30O3;	;lipid_maps_instance	LMST02030184;	;cas	80-75-1;	;reaxys	2224223;	;pmid	10373218	13068348	1245704	702293	925270	13740999
chebi:80082				Septacidin		CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3nc[nH]c23)O[C@H]1C(O)CO	YBZRLMLGUBIIDN-CGWIKHJNSA-N	C30H51N7O7	621.76860	InChI=1S/C30H51N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h17-20,23,25-27,30,38-39,42-43H,3-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)/t20?,23-,25-,26+,27+,30+/m1/s1		chebi:51569		cas	62362-59-8;	;kegg	C15754;	;formula	C30H51N7O7
chebi:78932				tetratriacontapentaenoic acid		tetratriacontapentaenoic acids		chebi:26208	chebi:59202	chebi:27283		formula	
chebi:127260				[(2R,3R)-1-(4-oxanylmethyl)-3-phenyl-6-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol		C22H29N3O2S	C1COCCC1CN2[C@H]([C@H](C23CN(C3)CC4=NC=CS4)C5=CC=CC=C5)CO	399.551	CLNVEMGQHOOMFT-PZJWPPBQSA-N	InChI=1S/C22H29N3O2S/c26-14-19-21(18-4-2-1-3-5-18)22(25(19)12-17-6-9-27-10-7-17)15-24(16-22)13-20-23-8-11-28-20/h1-5,8,11,17,19,21,26H,6-7,9-10,12-16H2/t19-,21+/m0/s1				lincs	LSM-38820;	;formula	C22H29N3O2S
chebi:22965				butanamides				chebi:29348		
chebi:80193				(2'S)-Deoxymyxol 2'-alpha-L-fucoside		LQRQZOJVMFJJLX-LJSSMQLHSA-N	InChI=1S/C46H66O6/c1-32(18-12-13-19-33(2)21-15-24-35(4)27-29-39-37(6)26-17-31-45(39,8)9)20-14-22-34(3)23-16-25-36(5)28-30-40(46(10,11)50)52-44-43(49)42(48)41(47)38(7)51-44/h12-16,18-25,27-30,38,40-44,47-50H,17,26,31H2,1-11H3/b13-12+,20-14+,21-15+,23-16+,29-27+,30-28+,32-18+,33-19+,34-22+,35-24+,36-25+/t38-,40-,41+,42+,43-,44-/m0/s1	C[C@@H]1O[C@@H](O[C@@H](\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C2=C(C)CCCC2(C)C)C(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O	715.01260	C46H66O6				kegg	C15940;	;formula	C46H66O6
chebi:112755				4-ethyl-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)oxazolidine		C8H9Cl3N2O3	CCC1COC(=C(C(=C(Cl)Cl)Cl)[N+](=O)[O-])N1	XKDCHFULABXDBT-UHFFFAOYSA-N	InChI=1S/C8H9Cl3N2O3/c1-2-4-3-16-8(12-4)6(13(14)15)5(9)7(10)11/h4,12H,2-3H2,1H3	287.528		chebi:38229		lincs	LSM-24165;	;formula	C8H9Cl3N2O3
chebi:71650				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc		Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-3GlcNAcbeta	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-Gal-(1->3)-beta-D-GlcNAc	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine	C39H65N3O29	1039.93610	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	VARKPQSYEZTHQR-KGEZWTIHSA-N	InChI=1S/C39H65N3O29/c1-10(48)40-19-13(51)4-39(38(61)62,70-31(19)22(53)14(52)5-43)71-33-25(56)17(8-46)65-37(28(33)59)67-29-18(9-47)66-35(20(26(29)57)41-11(2)49)69-32-24(55)16(7-45)64-36(27(32)58)68-30-21(42-12(3)50)34(60)63-15(6-44)23(30)54/h13-37,43-47,51-60H,4-9H2,1-3H3,(H,40,48)(H,41,49)(H,42,50)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29+,30+,31+,32-,33-,34+,35-,36-,37-,39-/m0/s1				pmid	19443021;	;formula	C39H65N3O29
chebi:91832				LSM-1748		CCCCN1C(=O)C2=C(N=C(N2)C34CC5CC(C3)CC4C5)N(C1=O)CCCO	386.489	InChI=1S/C21H30N4O3/c1-2-3-5-25-18(27)16-17(24(20(25)28)6-4-7-26)23-19(22-16)21-11-13-8-14(12-21)10-15(21)9-13/h13-15,26H,2-12H2,1H3,(H,22,23)	C21H30N4O3	CIBIXJYFYPFMTN-UHFFFAOYSA-N				lincs	LSM-1748;	;formula	C21H30N4O3
chebi:107596				N-[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-thiazolyl]-2-thiophen-2-ylacetamide		C19H19N3O3S3	VHTWQMIWARETAV-UHFFFAOYSA-N	CC1CC2=C(N1S(=O)(=O)C)C=CC(=C2)C3=CSC(=N3)NC(=O)CC4=CC=CS4	433.571	InChI=1S/C19H19N3O3S3/c1-12-8-14-9-13(5-6-17(14)22(12)28(2,24)25)16-11-27-19(20-16)21-18(23)10-15-4-3-7-26-15/h3-7,9,11-12H,8,10H2,1-2H3,(H,20,21,23)				lincs	LSM-18952;	;formula	C19H19N3O3S3
chebi:95564				3-(1,3-benzodioxol-5-yl)-1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		DEGZSTUNWMGQCY-PNLZDCPESA-N	C24H34N6O6	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)N=N2)[C@@H](C)CO	InChI=1S/C24H34N6O6/c1-16-10-30(17(2)13-31)23(32)5-4-8-29-11-19(26-27-29)14-34-22(16)12-28(3)24(33)25-18-6-7-20-21(9-18)36-15-35-20/h6-7,9,11,16-17,22,31H,4-5,8,10,12-15H2,1-3H3,(H,25,33)/t16-,17-,22+/m0/s1	502.564		chebi:24995		lincs	LSM-6943;	;formula	C24H34N6O6
chebi:43986				N(6),N(6)-dimethyl-AMP		InChI=1S/C12H18N5O7P/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,20,21,22)/t6-,8-,9-,12-/m1/s1	N(6),N(6)-Dimethyl-[5']adenylsaeure	N(6)-dimethyl-AMP	N(6),N(6)-dimethyl-[5']adenylic acid	N(6)-dimethyl AMP	375.27440	6N-DIMETHYLADENOSINE-5'-MONOPHOSHATE	N,N-dimethyladenosine 5'-(dihydrogen phosphate)	OWRDTHWSVNWFAZ-WOUKDFQISA-N	CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	C12H18N5O7P		chebi:37021		beilstein	59646;	;pdbechem	MA6;	;pmid	323854;	;formula	C12H18N5O7P
chebi:124759				N-[(2S,3R)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		C30H38N4O8	LWKACWSSJQZAMU-LJKQEARRSA-N	582.646	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@H](C)CO	InChI=1S/C30H38N4O8/c1-18-14-34(19(2)16-35)29(37)22-5-4-6-23(32-28(36)20-9-11-39-12-10-20)27(22)42-26(18)15-33(3)30(38)31-21-7-8-24-25(13-21)41-17-40-24/h4-8,13,18-20,26,35H,9-12,14-17H2,1-3H3,(H,31,38)(H,32,36)/t18-,19-,26-/m1/s1				lincs	LSM-36201;	;formula	C30H38N4O8
chebi:52061				5-methoxyfurocoumarin		an 5-methoxyfurocoumarin	5-methoxyfurocoumarins	a 5-methoxyfurocoumarin	5-methoxyfuranocoumarin	C12H3O4R5	211.14980	5-methoxyfuranocoumarins				formula	C12H3O4R5
chebi:27636		chebi:13798	chebi:6234		L-glycol		61.05990	L-glycols	OC[C@H](O)[*]	L-Glycol	C2H5O2R				kegg	C01506;	;formula	C2H5O2R
chebi:95002				3,4,5-trihydroxybenzoic acid [(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl] ester		458.373	WMBWREPUVVBILR-NQIIRXRSSA-N	InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1	C22H18O11	C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O				lincs	LSM-6228;	;formula	C22H18O11
chebi:99876				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[(3-methoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		C35H36N4O4S	ARPJWHDFQDPYLK-JCFUSDQVSA-N	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCC5=CC(=CC=C5)OC	608.752	InChI=1S/C35H36N4O4S/c1-35(2,3)44(42)39-22-28-19-30(34(41)37-21-24-9-6-13-29(17-24)43-4)38-33(32(28)31(39)14-15-40)27-12-7-11-26(18-27)25-10-5-8-23(16-25)20-36/h5-13,16-19,31,40H,14-15,21-22H2,1-4H3,(H,37,41)/t31-,44-/m0/s1		chebi:18379		lincs	LSM-11255;	;formula	C35H36N4O4S
chebi:92528				2-(2-phenylethylthio)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one		InChI=1S/C15H16N2OS/c18-14-12-7-4-8-13(12)16-15(17-14)19-10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,16,17,18)	HPKSJRQGNKXSTN-UHFFFAOYSA-N	C1CC2=C(C1)NC(=NC2=O)SCCC3=CC=CC=C3	272.367	C15H16N2OS		chebi:35683		lincs	LSM-2661;	;formula	C15H16N2OS
chebi:66849				phosphatidylcholine 32:1		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	GPCho(32:1)	C40H78NO8P	PC(32:1)	732.02300	PC 32:1	phosphatidylcholine(32:1)		chebi:57643		formula	C40H78NO8P
chebi:58159				uracil-5-carboxylate		155.08830	[O-]C(=O)c1c[nH]c(=O)[nH]c1=O	uracil-5-carboxylate anion	uracil-5-carboxylate(1-)	InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1	C5H3N2O4	ZXYAAVBXHKCJJB-UHFFFAOYSA-M	2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate		chebi:38316		formula	C5H3N2O4
chebi:123116				N-docosanoyl-15-methylhexadecasphingosine-1-phosphocholine		773.163	SM 39:1;2	C44H89N2O6P	C(CCCCCCC(C)C)CC\\C=C\\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]	InChI=1S/C44H89N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-44(48)45-42(40-52-53(49,50)51-39-38-46(4,5)6)43(47)36-33-30-27-24-22-23-26-29-32-35-41(2)3/h33,36,41-43,47H,7-32,34-35,37-40H2,1-6H3,(H-,45,48,49,50)/b36-33+/t42-,43+/m0/s1	(2S,3R,4E)-2-(docosanoylamino)-3-hydroxy-15-methylhexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	RPNHAFAVDGKYBE-IRZMMJPMSA-N	SM(d17:1;2/22:0)	N-docosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		chebi:85761		formula	C44H89N2O6P
chebi:133698				21-hydroxypregnenolone disulfate anion		21-hydroxypregnenolone disulfate anions		chebi:59696		formula	
chebi:117432				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C22H30N2O6/c1-28-7-6-23-20(26)11-15-10-17-16-9-14(24-21(27)8-13-2-3-13)4-5-18(16)30-22(17)19(12-25)29-15/h4-5,9,13,15,17,19,22,25H,2-3,6-8,10-12H2,1H3,(H,23,26)(H,24,27)/t15-,17+,19-,22-/m1/s1	418.484	C22H30N2O6	HRBYSLULMJVYNQ-MDDDDHJVSA-N	COCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4				lincs	LSM-28881;	;formula	C22H30N2O6
chebi:110054				3-[[[(2R,3S)-8-(2-cyclopropylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CC3)O[C@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)[C@@H](C)CO	491.580	C28H33N3O5	UQQOYFSIYPJILQ-MHPIHPPYSA-N	InChI=1S/C28H33N3O5/c1-18-14-31(19(2)17-32)27(33)24-12-21(10-9-20-7-8-20)13-29-26(24)36-25(18)16-30(3)15-22-5-4-6-23(11-22)28(34)35/h4-6,11-13,18-20,25,32H,7-8,14-17H2,1-3H3,(H,34,35)/t18-,19-,25-/m0/s1		chebi:22723		lincs	LSM-21481;	;formula	C28H33N3O5
chebi:120798				3-[(4-ethoxyphenoxy)methyl]-N-(3-pyridinylmethylideneamino)benzamide		CCOC1=CC=C(C=C1)OCC2=CC=CC(=C2)C(=O)NN=CC3=CN=CC=C3	375.421	InChI=1S/C22H21N3O3/c1-2-27-20-8-10-21(11-9-20)28-16-17-5-3-7-19(13-17)22(26)25-24-15-18-6-4-12-23-14-18/h3-15H,2,16H2,1H3,(H,25,26)	C22H21N3O3	KIZAMRQLXKZVTN-UHFFFAOYSA-N		chebi:22723		lincs	LSM-32241;	;formula	C22H21N3O3
chebi:96976				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		509.621	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO	InChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)6-5-11-28-19(12-24-25-28)16-34-22(17)14-26(3)35(31,32)21-9-7-20(33-4)8-10-21/h7-10,12,17-18,22,29H,5-6,11,13-16H2,1-4H3/t17-,18-,22-/m1/s1	C23H35N5O6S	QVFRXOMYJDWMPT-JBYIUTFZSA-N		chebi:24995		lincs	LSM-8355;	;formula	C23H35N5O6S
chebi:73862				(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-)		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4,7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1	JWZLRYCDDXHXDL-LCMHIRPZSA-J	(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-coenzyme A(4-)	(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl-CoA	C41H60N7O17P3S	(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] diphosphate}	1047.93800		chebi:77330	chebi:84947		formula	C41H60N7O17P3S
chebi:36806				(R)-duloxetine hydrochloride		C18H20ClNOS	InChI=1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/t17-;/m1./s1	(3R)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine hydrochloride	(3R)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine hydrochloride	Cl.CNCC[C@@H](Oc1cccc2ccccc12)c1cccs1	333.87600	BFFSMCNJSOPUAY-UNTBIKODSA-N		chebi:36808		beilstein	9958563;	;formula	C18H20ClNOS
chebi:43207				N-(4-\{[(1R)-1-(hydroxycarbamoyl)-2-methylpropyl](2-morpholin-4-ylethyl)sulfamoyl\}phenyl)-4-pentylbenzamide		574.73314	N-{4-[(1-HYDROXYCARBAMOYL-2-METHYL-PROPYL)-(2-MORPHOLIN-4-YL-ETHYL)-SULFAMOYL]-4-PENTYL-BENZAMIDE	InChI=1S/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/t27-/m1/s1	[H]ON([H])C(=O)[C@]([H])(N(C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])S(=O)(=O)c1c([H])c([H])c(N([H])C(=O)c2c([H])c([H])c(c([H])c2[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c1[H])C([H])(C([H])([H])[H])C([H])([H])[H]	N-(4-{[(1R)-1-(hydroxycarbamoyl)-2-methylpropyl](2-morpholin-4-ylethyl)sulfamoyl}phenyl)-4-pentylbenzamide	C29H42N4O6S	YJNCFXPJICILOK-HHHXNRCGSA-N		chebi:35358	chebi:24650	chebi:22702		pdbechem	I52;	;formula	C29H42N4O6S
chebi:100437				(2R,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-2-azetidinecarbonitrile		342.414	SEDZELNMUHOWSZ-KSZLIROESA-N	C1=CC=C(C=C1)CS(=O)(=O)N2[C@@H]([C@H]([C@@H]2C#N)C3=CC=CC=C3)CO	InChI=1S/C18H18N2O3S/c19-11-16-18(15-9-5-2-6-10-15)17(12-21)20(16)24(22,23)13-14-7-3-1-4-8-14/h1-10,16-18,21H,12-13H2/t16-,17+,18-/m0/s1	C18H18N2O3S				lincs	LSM-11812;	;formula	C18H18N2O3S
chebi:58828				5-(methylsulfanyl)-2,3-dioxopentyl phosphate(2-)		C6H9O6PS	5-(methylsulfanyl)-2,3-dioxopentyl phosphate	InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)/p-2	CSCCC(=O)C(=O)COP([O-])([O-])=O	240.17100	5-(methylsulfanyl)-1-(phosphonatooxy)pentane-2,3-dione	5-(methylthio)-2,3-dioxopentyl phosphate	HKEAOVFNWRDVAJ-UHFFFAOYSA-L				beilstein	11409870;	;formula	C6H9O6PS
chebi:71676				esculeogenin A		[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(NC[C@@H](CO)C[C@@H]5O)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2	C27H45NO4	InChI=1S/C27H45NO4/c1-15-24-22(32-27(15)23(31)10-16(14-29)13-28-27)12-21-19-5-4-17-11-18(30)6-8-25(17,2)20(19)7-9-26(21,24)3/h15-24,28-31H,4-14H2,1-3H3/t15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1	FBKQAVWTYDQPAB-HBDLFPIVSA-N	447.65050	(3beta,5alpha,22alpha,23S,25S)-spirosolane-3,23,27-triol		chebi:36836		reaxys	9826338;	;formula	C27H45NO4;	;pmid	22223387	18591823	21395308	20853874	22224814	17872457
chebi:113901				N-[[(4S,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide		QGQQAQHDJARTFG-RLSLOFABSA-N	C27H40N2O6S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	InChI=1S/C27H40N2O6S/c1-19-16-29(20(2)18-30)36(32,33)26-10-9-23(21-7-5-4-6-8-21)15-24(26)35-25(19)17-28(3)27(31)22-11-13-34-14-12-22/h7,9-10,15,19-20,22,25,30H,4-6,8,11-14,16-18H2,1-3H3/t19-,20-,25-/m0/s1	520.683		chebi:35618		lincs	LSM-25333;	;formula	C27H40N2O6S
chebi:98769				2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		InChI=1S/C22H33N3O5S/c1-17-5-8-19(9-6-17)31(28,29)24-20-10-7-18(30-21(20)16-26)15-22(27)23-11-14-25-12-3-2-4-13-25/h5-10,18,20-21,24,26H,2-4,11-16H2,1H3,(H,23,27)/t18-,20+,21-/m1/s1	C22H33N3O5S	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCCN3CCCCC3	VUOOERVJSWLFKU-HLAWJBBLSA-N	451.581		chebi:35358		lincs	LSM-10148;	;formula	C22H33N3O5S
chebi:18513				(1S,2S)-1-amino-2-ethylcyclopropanecarboxylic acid		C6H11NO2	RLHIWMRQDUCBDO-NJGYIYPDSA-N	InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6-/m0/s1	(1S,2S)-1-amino-2-ethylcyclopropanecarboxylic acid	CC[C@H]1C[C@@]1(N)C(O)=O	129.15700	(+)-(1S,2S)-coronamic acid		chebi:19023		beilstein	2935650;	;formula	C6H11NO2
chebi:73357				U69593		PGZRDDYTKFZSFR-ONTIZHBOSA-N	U 69593	356.50170	CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccccc1	(5alpha,7alpha,8beta)-(-)-N-methyl-N-(7-(1-pyrrolidinyl)-1-oxaspiro(4.5)dec-8-yl)-benzeneacetamide	InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1	U-69593	N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide	C22H32N2O2	U 69,593	N-methyl-N-((5R,7S,8S)-7-(1-pyrrolidinyl)-1-oxaspiro(4.5)dec-8-yl)-benzeneacetamide		chebi:29347		wikipedia	U-69\,593;	;cas	96744-75-1;	;pmid	19747933	23597562	22306346	22816017	2986999	22641418	20939060	235975627	21883413	23318874	18929596	2836684;	;formula	C22H32N2O2;	;reaxys	7488908
chebi:119990				[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-[4-(phenylmethyl)-1-piperazinyl]methanone		499.969	PLEPZKJLVYQJMF-UHFFFAOYSA-N	C24H22ClN3O5S	InChI=1S/C24H22ClN3O5S/c25-20-8-4-5-9-22(20)34(32,33)23-11-10-19(16-21(23)28(30)31)24(29)27-14-12-26(13-15-27)17-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2	C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=CC(=C(C=C3)S(=O)(=O)C4=CC=CC=C4Cl)[N+](=O)[O-]				lincs	LSM-31433;	;formula	C24H22ClN3O5S
chebi:83079				chrysopine		3-[(3S,9R,10R,11S)-9,10,11-trihydroxy-2-oxo-1,7-dioxa-4-azaspiro[5.5]undec-3-yl]propanamide	KPXUNMNRHZUNAN-NNBAOJFJSA-N	290.26980	NC(=O)CC[C@@H]1NCC2(OC[C@@H](O)[C@@H](O)[C@@H]2O)OC1=O	InChI=1S/C11H18N2O7/c12-7(15)2-1-5-10(18)20-11(4-13-5)9(17)8(16)6(14)3-19-11/h5-6,8-9,13-14,16-17H,1-4H2,(H2,12,15)/t5-,6+,8+,9-,11?/m0/s1	C11H18N2O7		chebi:18946	chebi:37622		pmid	16535484	7756696;	;formula	C11H18N2O7;	;reaxys	7384218
chebi:108356				(3aR,4S,9aR,9bS)-N,2-bis(4-chlorophenyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[1,2]pyrrolo[3,5-b]pyridazine-4-carboxamide		C1=C[C@@H]2[C@@H]3[C@H]([C@H](N2N=C1)C(=O)NC4=CC=C(C=C4)Cl)C(=O)N(C3=O)C5=CC=C(C=C5)Cl	KZEUTKQNAREPMT-MKXGPGLRSA-N	455.294	InChI=1S/C22H16Cl2N4O3/c23-12-3-7-14(8-4-12)26-20(29)19-18-17(16-2-1-11-25-28(16)19)21(30)27(22(18)31)15-9-5-13(24)6-10-15/h1-11,16-19H,(H,26,29)/t16-,17-,18-,19+/m1/s1	C22H16Cl2N4O3		chebi:22475		lincs	LSM-19732;	;formula	C22H16Cl2N4O3
chebi:89812				DG(22:4(7Z,10Z,13Z,16Z)/14:1(9Z)/0:0)		Diacylglycerol(22:4n6/14:1n5)	DAG(22:4w6/14:1w5)	Diacylglycerol	Diglyceride	C([C@@](COC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])O	DG(22:4n6/14:1n5)	(2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate	Diacylglycerol(22:4/14:1)	C39H66O5	DG(22:4/14:1)	DG(36:5)	XFHLWLAUVLOPFQ-ADJKREHHSA-N	InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h10-13,16-17,19-20,22,24,37,40H,3-9,14-15,18,21,23,25-36H2,1-2H3/b12-10-,13-11-,17-16-,20-19-,24-22-/t37-/m0/s1	DAG(22:4n6/14:1n5)	DAG(36:5)	Diacylglycerol(36:5)	DAG(22:4/14:1)	Diacylglycerol(22:4w6/14:1w5)	614.940	DG(22:4w6/14:1w5)	1-Adrenoyl-2-myristoleoyl-sn-glycerol		chebi:18035		hmdb	HMDB07676;	;pmid	20671299;	;formula	C39H66O5
chebi:108039				1-[3-[1-cyano-2-oxo-2-[(phenylmethyl)amino]ethyl]-2-quinoxalinyl]-3-piperidinecarboxylic acid ethyl ester		CCOC(=O)C1CCCN(C1)C2=NC3=CC=CC=C3N=C2C(C#N)C(=O)NCC4=CC=CC=C4	457.525	InChI=1S/C26H27N5O3/c1-2-34-26(33)19-11-8-14-31(17-19)24-23(29-21-12-6-7-13-22(21)30-24)20(15-27)25(32)28-16-18-9-4-3-5-10-18/h3-7,9-10,12-13,19-20H,2,8,11,14,16-17H2,1H3,(H,28,32)	C26H27N5O3	IUMXMQSPIMHHAM-UHFFFAOYSA-N				lincs	LSM-19416;	;formula	C26H27N5O3
chebi:90217				quizartinib		AC220	quizartinib	1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-{7-[2-(morpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl}phenyl)urea	N-(5-(1,1-Dimethylethyl)isoxazol-3-yl)-N'-(4-(7-(2-(morpholin-4-yl)ethoxy)imidazo(2,1-b)benzothiazol-2-yl)phenyl)urea	quizartinibum	AC010220	AC 010220	CVWXJKQAOSCOAB-UHFFFAOYSA-N	560.669	S1C2=C(N3C1=NC(=C3)C4=CC=C(NC(=O)NC5=NOC(C(C)(C)C)=C5)C=C4)C=CC(OCCN6CCOCC6)=C2	C29H32N6O4S	AC 220	InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)				wikipedia	Quizartinib;	;pdbechem	P30;	;kegg	D09955;	;formula	C29H32N6O4S;	;cas	950769-58-1;	;pmid	23967177	22875611	19654408	25145428	25847190	23412931	24883179	24518522	25837374	23497317	25775444	24070241;	;lincs	LSM-1037;	;reaxys	12981016
chebi:77843				thymidine 3'-monophosphate(2-)		thymidine 3'-monophosphate	XXYIANZGUOSQHY-XLPZGREQSA-L	Cc1cn([C@H]2C[C@H](OP([O-])([O-])=O)[C@@H](CO)O2)c(=O)[nH]c1=O	3'-O-phosphonatothymidine	C10H13N2O8P	InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-2/t6-,7+,8+/m0/s1	320.19370				reaxys	3916215;	;formula	C10H13N2O8P
chebi:36162				hematoporphyrin		Haematoporphyrin	InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,36-37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-	7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-2,18-dipropanoic acid	598.68888	hematoporphyrin	UJKPHYRXOLRVJJ-AMPAVEGJSA-N	hematoporphyrin IX	7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoic acid	C34H38N4O6	CC(O)c1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)c(C)c3C(C)O		chebi:35692		cas	14459-29-1;	;formula	C34H38N4O6;	;gmelin	423149;	;beilstein	78957	1208096	604648;	;pmid	15581389	17993275	21702446	21315138	21314289	21447321	21725592	19560444	21769362	21282440;	;reaxys	78957	1208096
chebi:97874				2-[(1S,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		InChI=1S/C28H29FN2O6S/c1-17(18-5-3-2-4-6-18)30-27(33)15-21-14-24-23-13-20(9-12-25(23)37-28(24)26(16-32)36-21)31-38(34,35)22-10-7-19(29)8-11-22/h2-13,17,21,24,26,28,31-32H,14-16H2,1H3,(H,30,33)/t17-,21-,24-,26+,28+/m1/s1	540.605	C28H29FN2O6S	SUQCIPRCFCPKOO-CPKADCMZSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F		chebi:35358		lincs	LSM-9253;	;formula	C28H29FN2O6S
chebi:66811				ochrocarpin A		LPGFEBXRFJLODR-ZDUSSCGKSA-N	5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxobutyl)-4-phenyl-2H-furo[2',3':5,6]benzo[1,2-b]pyran-2-one	5-hydroxy-8-(2-hydroxypropan-2-yl)-6-[(2S)-2-methylbutanoyl]-4-phenyl-2H-furo[2,3-h]chromen-2-one	420.45450	C25H24O6	InChI=1S/C25H24O6/c1-5-13(2)21(27)20-22(28)19-15(14-9-7-6-8-10-14)12-18(26)31-23(19)16-11-17(25(3,4)29)30-24(16)20/h6-13,28-29H,5H2,1-4H3/t13-/m0/s1	CC[C@H](C)C(=O)c1c(O)c2c(cc(=O)oc2c2cc(oc12)C(C)(C)O)-c1ccccc1		chebi:26878		pmid	12141854;	;formula	C25H24O6;	;reaxys	9304699
chebi:82494				Methyl selenac		Tetrakis(dimethyldithiocarbamato)-selenium	C12H24N4S8Se	CN(C)C(=S)S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C	HXKCUQDTMDYZJD-UHFFFAOYSA-N	InChI=1S/C12H24N4S8Se/c1-13(2)9(17)21-25(22-10(18)14(3)4,23-11(19)15(5)6)24-12(20)16(7)8/h1-8H3	559.83000				cas	144-34-3;	;kegg	C19460;	;formula	C12H24N4S8Se
chebi:81738				Cumyluron		InChI=1S/C17H19ClN2O/c1-17(2,14-9-4-3-5-10-14)20-16(21)19-12-13-8-6-7-11-15(13)18/h3-11H,12H2,1-2H3,(H2,19,20,21)	CC(C)(NC(=O)NCc1ccccc1Cl)c1ccccc1	302.79900	VYNOULHXXDFBLU-UHFFFAOYSA-N	C17H19ClN2O				cas	99485-76-4;	;kegg	C18425;	;formula	C17H19ClN2O
chebi:100531				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5	InChI=1S/C28H36N4O5/c33-18-25-28-23(16-21(36-25)17-26(34)30-10-13-32-11-2-1-3-12-32)22-15-20(4-5-24(22)37-28)31-27(35)14-19-6-8-29-9-7-19/h4-9,15,21,23,25,28,33H,1-3,10-14,16-18H2,(H,30,34)(H,31,35)/t21-,23+,25-,28-/m0/s1	508.610	FBZDSUDTYUQYGJ-JWVZEJEHSA-N	C28H36N4O5				lincs	LSM-11905;	;formula	C28H36N4O5
chebi:34797				II2Xylbeta-Ml4Cer		C50H87N2O27R	1148.225	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	GlcNAc-beta1->2Man-alpha1->3(Xyl-beta1-2)Man-beta1->4Glc-beta1->1'Cer	II2Xylbeta-Ml4Cer				kegg	G03045	C13921;	;formula	C50H87N2O27R
chebi:123594				N-[(2S,3S,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide		InChI=1S/C23H31Cl2N3O4/c24-18-6-4-16(12-19(18)25)14-26-23(31)13-17-5-7-20(21(15-29)32-17)27-22(30)8-11-28-9-2-1-3-10-28/h4-7,12,17,20-21,29H,1-3,8-11,13-15H2,(H,26,31)(H,27,30)/t17-,20-,21+/m0/s1	FPUISOVZIDCXHC-DZFGPLHGSA-N	C23H31Cl2N3O4	C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	484.417				lincs	LSM-35036;	;formula	C23H31Cl2N3O4
chebi:132230				marbofloxacin		348.330	marbofloxacin	marbofloxacine	9-fluoro-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,3,4]oxadiazino[6,5,4-ij]quinoline-6-carboxylic acid	C16H17FN4O4	LPVVTHNMXSEIFM-UHFFFAOYSA-N	marbofloxacinum	InChI=1S/C16H17FN4O4/c1-19-2-4-20(5-3-19)13-11(17)6-9-12-15(13)25-8-18-21(12)7-10(14(9)22)16(23)24/h6-7,18H,2-5,8H2,1H3,(H,23,24)	C12=C3N(C=C(C(O)=O)C1=O)NCOC3=C(N4CCN(CC4)C)C(F)=C2	marbofloxacino		chebi:25384		cas	115550-35-1;	;wikipedia	Marbofloxacin;	;lincs	LSM-5799;	;pmid	26626889	25470431	26706558	26859613	25567298	27029676	26631082	26257726	26498102	25694049	25823453	26973615	26963935	26920300;	;formula	C16H17FN4O4
chebi:118720				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide		390.477	InChI=1S/C20H30N4O4/c1-23-8-10-24(11-9-23)20(27)13-16-5-6-17(18(14-25)28-16)22-19(26)12-15-4-2-3-7-21-15/h2-4,7,16-18,25H,5-6,8-14H2,1H3,(H,22,26)/t16-,17-,18+/m1/s1	HBUPPCLFCIMQJL-KURKYZTESA-N	C20H30N4O4	CN1CCN(CC1)C(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3				lincs	LSM-30169;	;formula	C20H30N4O4
chebi:31080				2-hydroxy-2,3-dihydrogenistein		OC1Oc2cc(O)cc(O)c2C(=O)C1c1ccc(O)cc1	2-hydroxy-2,3-dihydrogenistein	UQOJAGBSKPHQOG-UHFFFAOYSA-N	2,5,7,4'-tetrahydroxyisoflavanol	2,5,7-trihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	2,5,7-trihydroxy-3-(4-hydroxyphenyl)chroman-4-one	288.25220	InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)12-14(19)13-10(18)5-9(17)6-11(13)21-15(12)20/h1-6,12,15-18,20H	C15H12O6		chebi:72739		beilstein	8074688;	;kegg	C12631;	;metacyc	CPD-3161;	;formula	C15H12O6;	;reaxys	8074688
chebi:36676				1H-benzo[de]isoquinoline		167.20660	InChI=1S/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-7H,8H2	1H-benzo[de]isoquinoline	C12H9N	LVGHEZGKZFPGKK-UHFFFAOYSA-N	C1N=Cc2cccc3cccc1c23		chebi:36677		beilstein	6844162;	;formula	C12H9N
chebi:103660				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		596.759	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24-,25-,30+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	C33H48N4O6	JZEVKSWSVNZKOH-GBRARVNLSA-N		chebi:24995		lincs	LSM-15004;	;formula	C33H48N4O6
chebi:6907				Metoxuron		InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14)	Metoxuron	228.676	C10H13ClN2O2	Dosanex	COc1ccc(NC(=O)N(C)C)cc1Cl	DSRNRYQBBJQVCW-UHFFFAOYSA-N				cas	19937-59-8;	;kegg	C11011;	;formula	C10H13ClN2O2
chebi:123502				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-4-oxanecarboxamide		444.525	BDZIUCAOVCBDSU-SFGWALBWSA-N	InChI=1S/C23H32N4O5/c1-30-21-5-3-2-4-18(21)20-14-27(26-25-20)11-8-17-6-7-19(22(15-28)32-17)24-23(29)16-9-12-31-13-10-16/h2-5,14,16-17,19,22,28H,6-13,15H2,1H3,(H,24,29)/t17-,19-,22-/m1/s1	COC1=CC=CC=C1C2=CN(N=N2)CC[C@H]3CC[C@H]([C@H](O3)CO)NC(=O)C4CCOCC4	C23H32N4O5				lincs	LSM-34944;	;formula	C23H32N4O5
chebi:104763				(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		525.724	InChI=1S/C31H47N3O4/c1-23-19-34(24(2)22-35)31(36)28-18-27(32(4)5)15-16-29(28)38-25(3)12-10-11-17-37-30(23)21-33(6)20-26-13-8-7-9-14-26/h7-9,13-16,18,23-25,30,35H,10-12,17,19-22H2,1-6H3/t23-,24+,25+,30-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	C31H47N3O4	OPCOPDBCCFUTHV-UBRKHCEVSA-N		chebi:24995		lincs	LSM-16126;	;formula	C31H47N3O4
chebi:114394				2-[[(4-phenyl-1,2,4-triazol-3-yl)thio]methyl]imidazo[1,2-a]pyrimidine		InChI=1S/C15H12N6S/c1-2-5-13(6-3-1)21-11-17-19-15(21)22-10-12-9-20-8-4-7-16-14(20)18-12/h1-9,11H,10H2	LVENVUHBIDYWKR-UHFFFAOYSA-N	308.363	C1=CC=C(C=C1)N2C=NN=C2SCC3=CN4C=CC=NC4=N3	C15H12N6S				lincs	LSM-25854;	;formula	C15H12N6S
chebi:84235				2-butyl-1-octanol		5-(hydroxymethyl)undecane	C12H26O	InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3	2-butyloctyl alcohol	butyloctanol	2-butyloctan-1-ol	2-butyloctanol	CCCCCCC(CO)CCCC	XMVBHZBLHNOQON-UHFFFAOYSA-N	186.33420		chebi:50584	chebi:15734	chebi:24026		cas	3913-02-8;	;hmdb	HMDB41288;	;pmid	18990492	25351808	25518943;	;formula	C12H26O;	;reaxys	1738522
chebi:73057				O-sebacoylcarnitine		345.43110	C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCCCCC(O)=O	sebacoylcarnitine	C17H31NO6	InChI=1S/C17H31NO6/c1-18(2,3)13-14(12-16(21)22)24-17(23)11-9-7-5-4-6-8-10-15(19)20/h14H,4-13H2,1-3H3,(H-,19,20,21,22)	GBFPILOKXGQZKW-UHFFFAOYSA-N	3-[(9-carboxynonanoyl)oxy]-4-(trimethylazaniumyl)butanoate	3-[(9-carboxynonanoyl)oxy]-4-(trimethylammonio)butanoate		chebi:33308	chebi:17387		pmid	23315938;	;formula	C17H31NO6
chebi:100281				N-[(2R,3R)-4-[(4-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide		InChI=1S/C21H29ClN4O5S/c1-15(20(31-4)13-25(3)21(28)19-11-23-9-10-24-19)12-26(16(2)14-27)32(29,30)18-7-5-17(22)6-8-18/h5-11,15-16,20,27H,12-14H2,1-4H3/t15-,16+,20+/m1/s1	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@H](CN(C)C(=O)C2=NC=CN=C2)OC	484.999	C21H29ClN4O5S	FDINZZIDFRBVPX-GUXCAODWSA-N		chebi:35358		lincs	LSM-11656;	;formula	C21H29ClN4O5S
chebi:100993				1-[(2R,3S,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-3-propan-2-ylurea		CC(C)NC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CCN	RKCCKXKETMZMSY-DCAQKATOSA-N	259.346	InChI=1S/C12H25N3O3/c1-8(2)14-12(17)15-10-4-3-9(5-6-13)18-11(10)7-16/h8-11,16H,3-7,13H2,1-2H3,(H2,14,15,17)/t9-,10-,11-/m0/s1	C12H25N3O3				lincs	LSM-12366;	;formula	C12H25N3O3
chebi:87495				octyl acetate		CCCCCCCCOC(C)=O	C10H20O2	Caprylyl acetate	n-Octanyl acetate	Octyl ethanoate	InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3	YLYBTZIQSIBWLI-UHFFFAOYSA-N	172.26460	octyl acetate		chebi:47622		wikipedia	Octyl_acetate;	;hmdb	HMDB38602;	;formula	C10H20O2;	;lipid_maps_instance	LMFA07010197;	;cas	112-14-1;	;pmid	24697288	26058155;	;reaxys	1754554
chebi:65013				extended quinone		extended quinones		chebi:3992		formula	
chebi:105239				LSM-16602		C16H16N4O3	CCCCN1CC2=C(C1=O)N=C3C=C(NN3C2=O)C4=CC=CO4	InChI=1S/C16H16N4O3/c1-2-3-6-19-9-10-14(16(19)22)17-13-8-11(12-5-4-7-23-12)18-20(13)15(10)21/h4-5,7-8,18H,2-3,6,9H2,1H3	312.324	IAMQDHXAFJKPDX-UHFFFAOYSA-N				lincs	LSM-16602;	;formula	C16H16N4O3
chebi:75010				Val-Gln		Valylglutamine	L-valyl-L-glutamine	C10H19N3O4	L-Val-L-Gln	Valyl-Glutamine	XXDVDTMEVBYRPK-XPUUQOCRSA-N	InChI=1S/C10H19N3O4/c1-5(2)8(12)9(15)13-6(10(16)17)3-4-7(11)14/h5-6,8H,3-4,12H2,1-2H3,(H2,11,14)(H,13,15)(H,16,17)/t6-,8-/m0/s1	CC(C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O	VQ	245.27560		chebi:46761		hmdb	HMDB29125;	;reaxys	2380300;	;formula	C10H19N3O4
chebi:59392				cephalexin(1-)		7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylate	346.38100	(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	cefalexin anion	cephalexin anion	ZAIPMKNFIOOWCQ-UEKVPHQBSA-M	C16H16N3O4S	[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O	InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11-,15-/m1/s1	cefalexin(1-)		chebi:52440		beilstein	8358366;	;formula	C16H16N3O4S
chebi:122799				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		InChI=1S/C29H36N4O5S/c1-21-17-33(18-23-9-8-14-30-16-23)22(2)20-38-27-15-24(31-39(35,36)25-10-6-5-7-11-25)12-13-26(27)29(34)32(3)19-28(21)37-4/h5-16,21-22,28,31H,17-20H2,1-4H3/t21-,22-,28-/m1/s1	SLSVJKSFTBBFSH-DQCZWYHMSA-N	552.687	C29H36N4O5S	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4		chebi:24995		lincs	LSM-34242;	;formula	C29H36N4O5S
chebi:74305				(8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-CoA(4-)		3-oxo-all-cis-(omega-3)-hexacosahexaenoyl-CoA(4-)	1144.06500	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-coenzyme A(4-)	3-oxo-C26:6(omega-3)-CoA(4-)	ZPEHOKYKIUTRAM-YIHFRTTKSA-J	InChI=1S/C47H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,33-34,36,40-42,46,58-59H,4,7,10,13,16,19,22-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1	3-oxo-(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA	C47H68N7O18P3S	3-keto-(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA(4-)	(8Z,11Z,14Z,17Z,20Z,23Z)-3-ketohexacosahexaenoyl-coenzyme A(4-)	3-oxo-(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosa-8,11,14,17,20,23-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	(8Z,11Z,14Z,17Z,20Z,23Z)-3-ketohexacosahexaenoyl-CoA(4-)		chebi:57347		formula	C47H68N7O18P3S
chebi:53417				poly[N-(2-aminoethyl)glycine] macromolecule		(C4H8N2O)n	poly[N-(2-aminoethyl)glycine]	poly[iminoethyleneimino(1-oxoethylene)]				formula	(C4H8N2O)n
chebi:72650				cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-)		5-{[6-O-(carboxylatoacetyl)-beta-D-glucopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-7-oxidochromenium-3-yl 6-O-{(2E)-3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoyl}-2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside	cyanidin 3-O-[6-O-(4-O-beta-D-glucopyranosyl-p-coumaroyl)-2-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyl]-5-O-(6-O-malonyl-beta-D-glucopyranoside)(1-)	1135.95370	NXTHTMNXJOEVLR-RBRVVFPSSA-M	cyanidin 3-O-[2''-O-(xylosyl) 6''-O-(p-coumaroyl)glucoside]-5-O-malonylglucoside	cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)	C50H55O30	OC[C@H]1O[C@@H](Oc2ccc(\\C=C\\C(=O)OC[C@H]3O[C@@H](Oc4cc5c(O[C@@H]6O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]6O)cc([O-])cc5[o+]c4-c4ccc(O)c(O)c4)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C50H56O30/c51-14-29-36(61)39(64)43(68)48(77-29)73-21-5-1-18(2-6-21)3-8-33(58)70-16-31-38(63)41(66)46(80-47-42(67)35(60)25(55)15-72-47)50(79-31)76-28-12-22-26(74-45(28)19-4-7-23(53)24(54)9-19)10-20(52)11-27(22)75-49-44(69)40(65)37(62)30(78-49)17-71-34(59)13-32(56)57/h1-12,25,29-31,35-44,46-51,55,60-69H,13-17H2,(H3-,52,53,54,56,57)/p-1/b8-3+/t25-,29-,30-,31-,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,46-,47+,48-,49-,50-/m1/s1		chebi:63551		pmid	15807784	11830144	17600138;	;formula	C50H55O30
chebi:102669				LSM-14016		CCN1[C@H]2CN3C(=CC=C(C3=O)C4=CC=NC=C4)[C@@H]1[C@@H]([C@H]2CO)C(=O)NC5=CC=CC=C5	OPFBOJMKCVWWQL-KZKAQZJJSA-N	430.500	InChI=1S/C25H26N4O3/c1-2-28-21-14-29-20(9-8-18(25(29)32)16-10-12-26-13-11-16)23(28)22(19(21)15-30)24(31)27-17-6-4-3-5-7-17/h3-13,19,21-23,30H,2,14-15H2,1H3,(H,27,31)/t19-,21-,22+,23+/m0/s1	C25H26N4O3				lincs	LSM-14016;	;formula	C25H26N4O3
chebi:116153				2-[2-furanyl(oxo)methyl]imino-5-oxo-1-propan-2-yl-3-dipyrido[1,2-d:3',4'-f]pyrimidinecarboxylic acid ethyl ester		InChI=1S/C22H20N4O5/c1-4-30-22(29)15-12-14-18(23-17-9-5-6-10-25(17)21(14)28)26(13(2)3)19(15)24-20(27)16-8-7-11-31-16/h5-13H,4H2,1-3H3	CCOC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(C1=NC(=O)C4=CC=CO4)C(C)C	420.419	C22H20N4O5	JJNKNLVOAKBURU-UHFFFAOYSA-N				lincs	LSM-27609;	;formula	C22H20N4O5
chebi:120353				2-[(2S,3R,6S)-3-[[(cyclopentylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide		C17H29N3O5	InChI=1S/C17H29N3O5/c1-24-9-8-18-16(22)10-13-6-7-14(15(11-21)25-13)20-17(23)19-12-4-2-3-5-12/h6-7,12-15,21H,2-5,8-11H2,1H3,(H,18,22)(H2,19,20,23)/t13-,14-,15-/m1/s1	COCCNC(=O)C[C@H]1C=C[C@H]([C@H](O1)CO)NC(=O)NC2CCCC2	PYHXZAPBOUOXMO-RBSFLKMASA-N	355.430				lincs	LSM-31796;	;formula	C17H29N3O5
chebi:103518				1-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		KNZOATPLJIEOET-CQAGSAPUSA-N	C28H48N4O5	InChI=1S/C28H48N4O5/c1-19(2)29-28(35)31(8)17-26-20(3)16-32(21(4)18-33)27(34)24-15-23(30(6)7)12-13-25(24)37-22(5)11-9-10-14-36-26/h12-13,15,19-22,26,33H,9-11,14,16-18H2,1-8H3,(H,29,35)/t20-,21-,22+,26+/m1/s1	520.706	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14862;	;formula	C28H48N4O5
chebi:84028				12,13-DiHOME(1-)		InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/p-1/b11-8-	CQSLTKIXAJTQGA-FLIBITNWSA-M	(9Z)-12,13-dihydroxyoctadecenoate	(9Z)-12,13-dihydroxyoctadec-9-enoate	C18H33O4	313.45280	12,13-dihydroxy-(9Z)-octadecenoate	CCCCCC(O)C(O)C\\C=C/CCCCCCCC([O-])=O		chebi:131870	chebi:57560		formula	C18H33O4
chebi:272				(D-Ala(2)-mephe(4)-gly-ol(5))enkephalin		InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1	Tyr-D-Ala-Gly-MePhe-Gly-ol	513.587	C26H35N5O6	(D-Ala(2)-mephe(4)-gly-ol(5))enkephalin	C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO	DAMGO	HPZJMUBDEAMBFI-WTNAPCKOSA-N		chebi:16670		cas	78123-71-4;	;kegg	C11318;	;formula	C26H35N5O6
chebi:76625				11,12-EET(1-)		(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoate	CCCCC\\C=C/CC1OC1C\\C=C/C\\C=C/CCCC([O-])=O	C20H31O3	DXOYQVHGIODESM-KROJNAHFSA-M	(5Z,8Z,14Z)-11,12-epoxyeicosatrienoate	319.45830	11,12-epoxy-(5Z,8Z,14Z)-icosatrienoate	InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/p-1/b8-6-,12-9-,13-10-	(5Z,8Z,14Z)-11,12-epoxyicosatrienoate	11,12-epoxyarachidonate	11,12-epoxy-(5Z,8Z,14Z)-eicosatrienoate		chebi:76567	chebi:131865	chebi:57560		formula	C20H31O3
chebi:42477				N-2-furoyl-L-leucine		LXBURZIESWDWIV-QMMMGPOBSA-N	FUROYL-LEUCINE	C11H15NO4	225.24114	InChI=1S/C11H15NO4/c1-7(2)6-8(11(14)15)12-10(13)9-4-3-5-16-9/h3-5,7-8H,6H2,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1	[H]OC(=O)[C@@]([H])(N([H])C(=O)c1oc([H])c([H])c1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	N-(furan-2-ylcarbonyl)-L-leucine				pdbechem	FLE;	;formula	C11H15NO4
chebi:39312				(1R)-trans-(alphaS)-cyfluthrin		C22H18Cl2FNO3	QQODLKZGRKWIFG-ZTNFWEORSA-N	CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1ccc(F)c(Oc2ccccc2)c1	(S)-cyano(4-fluoro-3-phenoxyphenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate	434.28706	InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18-,20+/m1/s1		chebi:50351		beilstein	10109483;	;formula	C22H18Cl2FNO3
chebi:97764				1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(2-fluorophenyl)urea		InChI=1S/C25H28FN3O6/c26-19-3-1-2-4-20(19)28-25(32)27-15-5-6-21-17(11-15)18-12-16(34-22(14-30)24(18)35-21)13-23(31)29-7-9-33-10-8-29/h1-6,11,16,18,22,24,30H,7-10,12-14H2,(H2,27,28,32)/t16-,18+,22+,24-/m0/s1	485.506	RREKHFLFIWGNNG-YAFQURIPSA-N	C1COCCN1C(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	C25H28FN3O6				lincs	LSM-9143;	;formula	C25H28FN3O6
chebi:133088				octadecanedioic acid anion				chebi:35693		formula	
chebi:50170				3-hydroxy-5alpha-pregnan-20-one		[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(O)C2	InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15?,16-,17+,18-,19-,20-,21+/m0/s1	318.49346	C21H34O2	AURFZBICLPNKBZ-JJYAXCJVSA-N		chebi:50168		beilstein	4785658;	;formula	C21H34O2
chebi:99557				LSM-10936		C27H28FN3O3	C[C@@H](C1=CC=CC=C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CC=CC=C5F)[C@H]2N3C)CO	XOPHINQZQCNQKH-CJYVJLDJSA-N	InChI=1S/C27H28FN3O3/c1-16(17-8-4-3-5-9-17)29-26(33)24-20(15-32)23-14-31-22(25(24)30(23)2)13-12-19(27(31)34)18-10-6-7-11-21(18)28/h3-13,16,20,23-25,32H,14-15H2,1-2H3,(H,29,33)/t16-,20-,23-,24+,25+/m0/s1	461.529				lincs	LSM-10936;	;formula	C27H28FN3O3
chebi:110493				N-[(1S,3R,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C28H32N2O5	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)N5CCC6=CC=CC=C6C5	InChI=1S/C28H32N2O5/c31-16-25-28-23(22-12-20(7-8-24(22)35-28)29-26(32)11-17-5-6-17)13-21(34-25)14-27(33)30-10-9-18-3-1-2-4-19(18)15-30/h1-4,7-8,12,17,21,23,25,28,31H,5-6,9-11,13-16H2,(H,29,32)/t21-,23-,25+,28+/m1/s1	476.565	HDZKHFXEQLFVHO-NDZQKZDNSA-N				lincs	LSM-21940;	;formula	C28H32N2O5
chebi:71966				BGT226(1+)		C28H26F3N6O2	BMMXYEBLEBULND-UHFFFAOYSA-O	COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(-c4ccc(N5CC[NH2+]CC5)c(c4)C(F)(F)F)c3c2c1	535.54020	BGT226 cation	4-{4-[8-(6-methoxypyridin-3-yl)-3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl}piperazin-1-ium	InChI=1S/C28H25F3N6O2/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36/h3-8,13-16,32H,9-12H2,1-2H3/p+1				formula	C28H26F3N6O2
chebi:57923		chebi:61103		1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate(5-)		C11H14O19P3R2	2,3-bis(alkanoyloxy)propyl (1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonatooxy)cyclohexyl phosphate	[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC([*])=O	543.13870	a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate		chebi:62643	chebi:83191		formula	C11H14O19P3R2
chebi:97224				LSM-8603		C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC	C25H35N3O6	YDHXSWOLXDIZHC-LBNRHDOMSA-N	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21-,22-,23-/m0/s1	473.563		chebi:24995		lincs	LSM-8603;	;formula	C25H35N3O6
chebi:118073				3-chloro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]benzenesulfonamide		C21H24ClN5O4S	InChI=1S/C21H24ClN5O4S/c22-15-4-3-5-17(12-15)32(29,30)25-19-8-7-16(31-21(19)14-28)9-11-27-13-20(24-26-27)18-6-1-2-10-23-18/h1-6,10,12-13,16,19,21,25,28H,7-9,11,14H2/t16-,19-,21+/m1/s1	KSHGYKMGUCEKKM-BSIFCXSSSA-N	C1C[C@H]([C@@H](O[C@H]1CCN2C=C(N=N2)C3=CC=CC=N3)CO)NS(=O)(=O)C4=CC(=CC=C4)Cl	477.966				lincs	LSM-29522;	;formula	C21H24ClN5O4S
chebi:44927				5-methoxy-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole		N1-(5'-PHOSPHO-ALPHA-RIBOSYL)-5-METHOXYBENZIMIDAZOLE	5-methoxy-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole	InChI=1S/C13H17N2O8P/c1-21-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(23-13)5-22-24(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11-,12-,13+/m1/s1	360.25652	C13H17N2O8P	[H]O[C@@]1([H])[C@]([H])(O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H])n1c([H])nc2c([H])c(OC([H])([H])[H])c([H])c([H])c12	VYUPJUKSTVHSQI-LPWJVIDDSA-N				pdbechem	PMO;	;formula	C13H17N2O8P
chebi:17117		chebi:11985	chebi:58267	chebi:20562	chebi:2049	chebi:12118		5-dehydro-4-deoxy-D-glucuronate		C6H7O6	IMUGYKFHMJLTOU-UCORVYFPSA-M	[H]C(=O)[C@H](O)[C@@H](O)CC(=O)C([O-])=O	5-Dehydro-4-deoxy-D-glucuronate	175.11620	5-dehydro-4-deoxy-D-glucuronate	4-Deoxy-L-threo-5-hexosulose uronate	(4S,5R)-4,5-dihydroxy-2,6-dioxohexanoate	InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5-/m0/s1	4-deoxy-L-threo-hex-5-ulosuronate		chebi:33903		kegg	C04053;	;pmid	15148314	16893885	16630576	19416976	21147778	10441389;	;formula	175.11620	C6H7O6
chebi:98448				N-[(1S,3S,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-pyridin-4-ylacetamide		513.585	C1CN(CC2=CC=CC=C21)C(=O)C[C@@H]3C[C@H]4[C@@H]([C@@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)CC6=CC=NC=C6	C30H31N3O5	InChI=1S/C30H31N3O5/c34-18-27-30-25(15-23(37-27)16-29(36)33-12-9-20-3-1-2-4-21(20)17-33)24-14-22(5-6-26(24)38-30)32-28(35)13-19-7-10-31-11-8-19/h1-8,10-11,14,23,25,27,30,34H,9,12-13,15-18H2,(H,32,35)/t23-,25+,27-,30-/m0/s1	ZUSAVEKAEPAMKG-ZOMOEZKFSA-N				lincs	LSM-9827;	;formula	C30H31N3O5
chebi:101459				2-[(2S,4aS,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide		VOOHCFNIWPJMMM-CUWPLCDZSA-N	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)NC4CCCCC4	C23H33N3O6S	479.592	InChI=1S/C23H33N3O6S/c1-26-19-10-9-17(13-22(27)24-15-6-4-3-5-7-15)32-21(19)14-31-20-11-8-16(25-33(2,29)30)12-18(20)23(26)28/h8,11-12,15,17,19,21,25H,3-7,9-10,13-14H2,1-2H3,(H,24,27)/t17-,19-,21-/m0/s1		chebi:35358		lincs	LSM-12822;	;formula	C23H33N3O6S
chebi:116507				3-[(4-methylphenyl)sulfamoyl]benzoic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester		CC1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C(=O)OCC(=O)NCC3=CC=CO3	C21H20N2O6S	JBDSUQUPGGSFHW-UHFFFAOYSA-N	428.460	InChI=1S/C21H20N2O6S/c1-15-7-9-17(10-8-15)23-30(26,27)19-6-2-4-16(12-19)21(25)29-14-20(24)22-13-18-5-3-11-28-18/h2-12,23H,13-14H2,1H3,(H,22,24)		chebi:36054		lincs	LSM-27962;	;formula	C21H20N2O6S
chebi:102287				2-[(2S,4aR,12aS)-5-methyl-8-[[(4-methylanilino)-oxomethyl]amino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide		534.528	CC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@@H](CC[C@H](O4)CC(=O)NCC(F)(F)F)N(C3=O)C	InChI=1S/C26H29F3N4O5/c1-15-3-5-16(6-4-15)31-25(36)32-17-7-10-21-19(11-17)24(35)33(2)20-9-8-18(38-22(20)13-37-21)12-23(34)30-14-26(27,28)29/h3-7,10-11,18,20,22H,8-9,12-14H2,1-2H3,(H,30,34)(H2,31,32,36)/t18-,20+,22+/m0/s1	C26H29F3N4O5	PPTVZYJXLGYDRY-CZTZKLFOSA-N				lincs	LSM-13640;	;formula	C26H29F3N4O5
chebi:52874				NIR-2(2-)		[H]C(C=C([H])C1=[N+](CC)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O	NIR-2 anion	770.88900	C36H38N2O11S3	HXGQVXOCXMCBNP-UHFFFAOYSA-L	InChI=1S/C36H40N2O11S3/c1-6-37-29-17-15-25-26(21-24(51(44,45)46)22-30(25)52(47,48)49)33(29)36(4,5)32(37)13-9-7-8-12-31-35(2,3)27-20-23(34(39)40)14-16-28(27)38(31)18-10-11-19-50(41,42)43/h7-9,12-17,20-22H,6,10-11,18-19H2,1-5H3,(H3-,39,40,41,42,43,44,45,46,47,48,49)/p-2	2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3-ethyl-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate	2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3-ethyl-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate		chebi:33554		formula	C36H38N2O11S3
chebi:29989				D-glutamate(2-)		145.11342	N[C@H](CCC([O-])=O)C([O-])=O	C5H7NO4	D-glutamate(2-)	D-glutamate	(2R)-2-aminopentanedioate	WHUUTDBJXJRKMK-GSVOUGTGSA-L	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/t3-/m1/s1	D-glutamic acid dianion		chebi:29987		beilstein	8143000;	;gmelin	327904;	;formula	C5H7NO4
chebi:85614				neopikromycin		InChI=1S/C28H47NO8/c1-14-10-11-22(31)15(2)12-16(3)25(37-28-24(33)21(29(8)9)13-17(4)35-28)18(5)23(32)19(6)27(34)36-26(14)20(7)30/h10-11,14-21,24-26,28,30,33H,12-13H2,1-9H3/b11-10+/t14-,15-,16+,17-,18+,19-,20-,21+,24-,25+,26+,28+/m1/s1	525.67470	SXXXXTQMWPXIES-VJNSTPMQSA-N	C28H47NO8	(3R,5R,6S,7S,9R,11E,13R,14S)-14-[(1R)-1-hydroxyethyl]-3,5,7,9,13-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside	C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@H]1C		chebi:25105	chebi:51689		kegg	C20739;	;reaxys	19420106;	;metacyc	CPD-15997;	;formula	C28H47NO8;	;pmid	16724858	18245260
chebi:19984				3-chlorobenzoate		LULAYUGMBFYYEX-UHFFFAOYSA-M	InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1	m-chlorobenzoate	[O-]C(=O)c1cccc(Cl)c1	155.55816	3-chlorobenzoate	C7H4ClO2	mCl-benzoate anion	3-chlorobenzoic acid, ion(1-)		chebi:23133		cas	16887-60-8;	;beilstein	3904773;	;gmelin	3663;	;metacyc	CPD-3486;	;formula	C7H4ClO2
chebi:127029				N'-(2-aminophenyl)-N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		649.865	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	C37H55N5O5	GJYWPGQZJRIMRE-IYKVEEHISA-N	InChI=1S/C37H55N5O5/c1-26-22-42(27(2)25-43)37(46)21-29-20-30(18-19-33(29)47-34(26)24-41(3)23-28-12-6-4-7-13-28)39-35(44)16-8-5-9-17-36(45)40-32-15-11-10-14-31(32)38/h10-11,14-15,18-20,26-28,34,43H,4-9,12-13,16-17,21-25,38H2,1-3H3,(H,39,44)(H,40,45)/t26-,27-,34+/m0/s1				lincs	LSM-38592;	;formula	C37H55N5O5
chebi:89852				PC(o-20:0/18:3(9Z,12Z,15Z))		PC(38:3)	Phosphatidylcholine(20:0/18:3w3)	Lecithin	GPCho(20:0/18:3w3)	(2-{[(2R)-3-(icosyloxy)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC ae C38:3	Phosphatidylcholine(20:0/18:3n3)	GPCho(20:0/18:3)	Phosphatidylcholine(38:3)	PC(20:0/18:3n3)	APWUUZRAVVATRC-GBRUYZQDSA-N	InChI=1S/C46H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-41-51-43-45(44-53-55(49,50)52-42-40-47(3,4)5)54-46(48)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,25,45H,6-8,10,12-14,16,18-20,22-24,26-44H2,1-5H3/b11-9-,17-15-,25-21-/t45-/m1/s1	1-Arachidyl-2-a-linolenoyl-sn-glycero-3-phosphocholine	798.169	PC(20:0/18:3)	Phosphatidylcholine(20:0/18:3)	GPCho(20:0/18:3n3)	PC(O-38:3)	C46H88NO7P	1-Arachidyl-2-alpha-linolenoyl-sn-glycero-3-phosphocholine	GPCho(38:3)	PC(20:0/18:3w3)	O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])CCCCCCCCCCCCCCCCCCCC		chebi:36313		hmdb	HMDB13440;	;pmid	24023812;	;formula	C46H88NO7P
chebi:83081				beta-chrysopine		3-[(3S,6S,9R,10R,11S)-9,10,11-trihydroxy-2-oxo-1,7-dioxa-4-azaspiro[5.5]undec-3-yl]propanamide	KPXUNMNRHZUNAN-IBRKFXTQSA-N	InChI=1S/C11H18N2O7/c12-7(15)2-1-5-10(18)20-11(4-13-5)9(17)8(16)6(14)3-19-11/h5-6,8-9,13-14,16-17H,1-4H2,(H2,12,15)/t5-,6+,8+,9-,11-/m0/s1	NC(=O)CC[C@@H]1NC[C@]2(OC[C@@H](O)[C@@H](O)[C@@H]2O)OC1=O	290.26980	C11H18N2O7		chebi:83079		formula	C11H18N2O7
chebi:123830				1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		570.678	C30H42N4O7	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CNC	InChI=1S/C30H42N4O7/c1-19-16-34(20(2)17-35)29(36)24-13-22(32-30(37)33-23-9-11-26-27(14-23)40-18-39-26)8-10-25(24)41-21(3)7-5-6-12-38-28(19)15-31-4/h8-11,13-14,19-21,28,31,35H,5-7,12,15-18H2,1-4H3,(H2,32,33,37)/t19-,20-,21+,28+/m0/s1	DZFCVSNNMFSZPA-LDFBIXNTSA-N		chebi:24995		lincs	LSM-35272;	;formula	C30H42N4O7
chebi:64668				geranylgeranyl-chlorophyll a		887.44130	geranylgeranyl-chlorophyllide a	CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@H](C(=O)OC)C6=c31	C55H66MgN4O5	[methyl (3S,4S,21R)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl)-9-vinylphorbine-21-carboxylatato(2-)-kappa(4)N(23),N(24),N(25),N(26)]magnesium	[methyl (3S,4S,21R)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl)-9-vinylphorbine-21-carboxylatato(2-)-kappa(4)N,N']magnesium	GG-chl a	InChI=1S/C55H67N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,20,22,26,28-30,37,41,51H,1,14-17,19,21,23-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b32-20+,33-22+,34-26+;/t37-,41-,51+;/m0./s1	geranylgeranyl-chl a	DLGTYWBJNMHIPY-JYVCQAQSSA-M	GG-chlorophyll a		chebi:33308		agr	IND43633051;	;pmid	9492312	6249390;	;formula	C55H66MgN4O5;	;metacyc	CPD-7005
chebi:129237				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	C33H42N4O4	558.712	InChI=1S/C33H42N4O4/c1-22(2)34-33(40)35-28-15-16-30-29(17-28)32(39)37(24(4)21-38)18-23(3)31(41-30)20-36(5)19-25-11-13-27(14-12-25)26-9-7-6-8-10-26/h6-17,22-24,31,38H,18-21H2,1-5H3,(H2,34,35,40)/t23-,24+,31+/m0/s1	KRCYYDXJFSFYMC-BKZGZDJESA-N				lincs	LSM-40788;	;formula	C33H42N4O4
chebi:96343				(2S)-2-[(4S,5R)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C26H36N4O4S/c1-20-16-30(21(2)19-31)35(32,33)26-9-8-22(7-6-14-28(3)4)15-24(26)34-25(20)18-29(5)17-23-10-12-27-13-11-23/h8-13,15,20-21,25,31H,14,16-19H2,1-5H3/t20-,21-,25-/m0/s1	HVNBSBCCDAKDPU-WATLYSKOSA-N	500.656	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO	C26H36N4O4S		chebi:35618		lincs	LSM-7722;	;formula	C26H36N4O4S
chebi:86301				20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA		CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3-keto-20-methylpregna-4,17-dien-21-oyl-CoA	1091.99100	C43H64N7O18P3S	UCGYLLKGKGOQIG-ALDOYEBZSA-N	20-methyl-3-oxopregna-4,17-dien-21-oyl-coenzyme A	3-keto-20-methylpregna-4,17-dien-21-oyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(20-methyl-3-oxopregna-4,17-dien-21-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C43H64N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-22,26,28-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t26-,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1		chebi:52135		formula	C43H64N7O18P3S
chebi:124526				1-[[(2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		536.587	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	C27H35F3N4O4	HTAOZDWNFXTPJO-LLJLJFOGSA-N	InChI=1S/C27H35F3N4O4/c1-17-14-34(18(2)16-35)25(36)13-19-12-22(32(3)4)10-11-23(19)38-24(17)15-33(5)26(37)31-21-8-6-20(7-9-21)27(28,29)30/h6-12,17-18,24,35H,13-16H2,1-5H3,(H,31,37)/t17-,18-,24+/m0/s1				lincs	LSM-35968;	;formula	C27H35F3N4O4
chebi:38724				pentamethoxyflavone		pentamethoxyflavones		chebi:25241		formula	
chebi:95720				1-[[(4S,5R)-8-(3-hydroxy-3-methylbut-1-ynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		CCCNC(=O)N(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC(C)(C)O)[C@H](C)CO)C	495.634	InChI=1S/C24H37N3O6S/c1-7-12-25-23(29)26(6)15-21-17(2)14-27(18(3)16-28)34(31,32)22-9-8-19(13-20(22)33-21)10-11-24(4,5)30/h8-9,13,17-18,21,28,30H,7,12,14-16H2,1-6H3,(H,25,29)/t17-,18+,21-/m0/s1	C24H37N3O6S	JAWXPOQCFIAERV-UEXGIBASSA-N		chebi:35618		lincs	LSM-7099;	;formula	C24H37N3O6S
chebi:48250		chebi:12838	chebi:25853		p-menthane-3,8-diol		2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol	2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol	C10H20O2	p-menthane-3,8-diol	LMXFTMYMHGYJEI-UHFFFAOYSA-N	InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3	172.26460	CC1CCC(C(O)C1)C(C)(C)O				beilstein	2552262;	;formula	172.26460	C10H20O2
chebi:100954				4-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]benzenesulfonamide		InChI=1S/C21H27FN2O6S2/c22-17-6-9-19(10-7-17)32(28,29)24-20-11-8-18(30-21(20)14-25)12-13-23-31(26,27)15-16-4-2-1-3-5-16/h1-7,9-10,18,20-21,23-25H,8,11-15H2/t18-,20-,21-/m0/s1	486.580	ZTKNNPSVJPUDLJ-JBACZVJFSA-N	C1C[C@@H]([C@@H](O[C@@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	C21H27FN2O6S2				lincs	LSM-12327;	;formula	C21H27FN2O6S2
chebi:30333				cobalt trinitrate		O=N1=[O][Co]234(O1)ON(=O)=[O]2.O=N(O3)=[O]4	JGDIMKGYTAZXOY-UHFFFAOYSA-N	cobalt trinitrate	[Co(NO3)3]	CoN3O9	cobalt(3+) nitrate	cobalt(III) nitrate	244.94802	InChI=1S/Co.3NO3/c;3*2-1(3)4/q+3;3*-1				gmelin	37054;	;molbase	846;	;formula	CoN3O9
chebi:82260				Phosacetim		InChI=1S/C14H13Cl2N2O2PS/c1-10(17)18-21(22,19-13-6-2-11(15)3-7-13)20-14-8-4-12(16)5-9-14/h2-9H,1H3,(H2,17,18,22)	CC(=N)NP(=S)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1	375.21000	C14H13Cl2N2O2PS	XIBXUAZIZXDFTG-UHFFFAOYSA-N				cas	4104-14-7;	;kegg	C19140;	;formula	C14H13Cl2N2O2PS
chebi:75432				2''-O-(beta-D-glucosyl)isovitexin		Meloside A	RQTTXGQDIROLTQ-FASGCTRLSA-N	594.51810	(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4HH-chromen-6-yl]-2-O-beta-D-glucopyranosyl-D-glucitol	isovitexin 2''-O-glucoside	2'-O-beta-D-glucosylisovitexin	C27H30O15	InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27+/m1/s1	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	isovitexin 2''-beta-D-O-glucoside				cas	60767-80-8;	;kegg	C04199;	;formula	C27H30O15
chebi:109559				2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(1,3-benzothiazol-2-yl)acetamide		InChI=1S/C22H19N3O4S2/c1-25(31(27,28)18-7-3-2-4-8-18)16-11-13-17(14-12-16)29-15-21(26)24-22-23-19-9-5-6-10-20(19)30-22/h2-14H,15H2,1H3,(H,23,24,26)	CN(C1=CC=C(C=C1)OCC(=O)NC2=NC3=CC=CC=C3S2)S(=O)(=O)C4=CC=CC=C4	453.537	C22H19N3O4S2	KTSIKAWLVZSOAW-UHFFFAOYSA-N		chebi:35358		lincs	LSM-20987;	;formula	C22H19N3O4S2
chebi:83423				1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)(5-)		965.95480	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	C41H76O19P3	InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/p-5/t33-,36-,37+,38+,39-,40-,41-/m1/s1	HKWJHKSHEWVOSS-MRQSADPDSA-I	PIP2[4',5'](16:0/16:0)(5-)	1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol 4,5-bisphosphate)(5-)	PtdIns(4,5)P2diC16 (5-)	1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)	(2R)-2,3-bis(hexadecanoyloxy)propyl (1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonatooxy)cyclohexyl phosphate		chebi:58456		reaxys	7617771;	;formula	C41H76O19P3
chebi:100172				2-[(3S,6aR,8S,10aR)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-thiazolyl)acetamide		453.505	InChI=1S/C21H25F2N3O4S/c22-14-5-13(6-15(23)7-14)9-26-10-16(27)11-29-12-19-18(26)2-1-17(30-19)8-20(28)25-21-24-3-4-31-21/h3-7,16-19,27H,1-2,8-12H2,(H,24,25,28)/t16-,17-,18+,19-/m0/s1	HLMLEGKKEQKEEG-OKYOBFRVSA-N	C1C[C@@H]2[C@H](COC[C@H](CN2CC3=CC(=CC(=C3)F)F)O)O[C@@H]1CC(=O)NC4=NC=CS4	C21H25F2N3O4S				lincs	LSM-11549;	;formula	C21H25F2N3O4S
chebi:2328				9,10-Dihydrokadsurenone		InChI=1S/C21H26O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h8-13,20H,6-7H2,1-5H3/t13-,20+,21+/m1/s1	C21H26O5	9,10-Dihydrokadsurenone	CCCC1=C[C@]2(OC)[C@H](C)[C@H](OC2=CC1=O)c1ccc(OC)c(OC)c1	SLMFJWTXIZCNBN-UBWHGVKJSA-N	358.429				kegg	C11053;	;formula	C21H26O5
chebi:97702				N-[(5R,6S,9R)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3	InChI=1S/C25H41N3O5S/c1-18-14-28(15-20-9-7-6-8-10-20)19(2)17-33-23-13-21(26-34(5,30)31)11-12-22(23)25(29)27(3)16-24(18)32-4/h11-13,18-20,24,26H,6-10,14-17H2,1-5H3/t18-,19+,24-/m0/s1	495.677	DDFXZAACYDZOLE-GLDPYIMESA-N	C25H41N3O5S		chebi:24995		lincs	LSM-9081;	;formula	C25H41N3O5S
chebi:121778				5-(2,5-dichlorophenyl)-N-(2-propyl-5-tetrazolyl)-2-furancarboxamide		UPKZDJZOSFGVMT-UHFFFAOYSA-N	C15H13Cl2N5O2	InChI=1S/C15H13Cl2N5O2/c1-2-7-22-20-15(19-21-22)18-14(23)13-6-5-12(24-13)10-8-9(16)3-4-11(10)17/h3-6,8H,2,7H2,1H3,(H,18,20,23)	CCCN1N=C(N=N1)NC(=O)C2=CC=C(O2)C3=C(C=CC(=C3)Cl)Cl	366.202		chebi:23697		lincs	LSM-33221;	;formula	C15H13Cl2N5O2
chebi:4821		chebi:587000		ergocristine		Ergocristine	ergocrystine	ergocristine	C35H39N5O5	[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](Cc5ccccc5)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34	HEFIYUQVAZFDEE-MKTPKCENSA-N	609.71470	InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1	5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman				beilstein	79046;	;kegg	C09164;	;formula	609.71470	C35H39N5O5;	;cas	511-08-0;	;patent	US2447214;	;knapsack	C00001720
chebi:66524				streptokordin		151.16260	4-acetyl-6-methylpyridin-2(1H)-one	CC(=O)c1cc(C)[nH]c(=O)c1	4-acetyl-6-methyl-1H-pyridine-2-one	C8H9NO2	JCPDZXJDYRLFMC-UHFFFAOYSA-N	InChI=1S/C8H9NO2/c1-5-3-7(6(2)10)4-8(11)9-5/h3-4H,1-2H3,(H,9,11)		chebi:51867	chebi:76224		pmid	16830891;	;formula	C8H9NO2;	;reaxys	10530579
chebi:82401				Benzo[ghi]fluoranthene		C18H10	2,13-Benzofluoranthene	YEIHPPOCKIHUQJ-UHFFFAOYSA-N	c1cc2c3cccc4ccc5ccc(c1)c2c5c34	226.27200	InChI=1S/C18H10/c1-3-11-7-9-13-10-8-12-4-2-6-15-14(5-1)16(11)18(13)17(12)15/h1-10H				cas	203-12-3;	;kegg	C19342;	;formula	C18H10
chebi:84346				cholesteryl all-cis-icosa-8,11,14-trienoate		CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C	(3beta)-cholest-5-en-3-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	20:3 Cholesteryl ester	675.12100	MLPRJPSMAFZPLA-BBFGHUFCSA-N	C47H78O2	CE(20:3(8Z,11Z,14Z))	CE(20:3)	InChI=1S/C47H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,28,37-38,40-44H,7-10,13,16,19-27,29-36H2,1-6H3/b12-11-,15-14-,18-17-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1	cholesteryl (8Z,11Z,14Z)-icosa-8,11,14-trienoate		chebi:17002		formula	C47H78O2;	;lipid_maps_instance	LMST01020013
chebi:81277				Ursodeoxycholoyl-CoA		IIWDDMINEZBCTG-RAVXBKQQSA-N	C45H74N7O19P3S	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C1CCC2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C	3alpha,7beta-Dihydroxy-5beta-cholanoyl-CoA	InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,26-,27?,28?,29?,30+,31-,34?,36-,37-,38?,42-,44+,45-/m1/s1	1142.09100				kegg	C17689;	;formula	C45H74N7O19P3S
chebi:75451				gastrin-14		Minigastrin	Gastrin tetradecapeptide	C85H109N17O27S	InChI=1S/C85H109N17O27S/c1-43(2)34-62(101-75(119)52(86)37-47-40-88-53-16-10-8-14-50(47)53)83(127)97-59(26-31-71(113)114)81(125)96-58(25-30-70(111)112)80(124)95-57(24-29-69(109)110)79(123)94-56(23-28-68(107)108)78(122)93-55(22-27-67(105)106)77(121)91-44(3)74(118)100-63(36-46-18-20-49(103)21-19-46)76(120)90-42-66(104)92-64(38-48-41-89-54-17-11-9-15-51(48)54)84(128)98-60(32-33-130-4)82(126)102-65(39-72(115)116)85(129)99-61(73(87)117)35-45-12-6-5-7-13-45/h5-21,40-41,43-44,52,55-65,88-89,103H,22-39,42,86H2,1-4H3,(H2,87,117)(H,90,120)(H,91,121)(H,92,104)(H,93,122)(H,94,123)(H,95,124)(H,96,125)(H,97,127)(H,98,128)(H,99,129)(H,100,118)(H,101,119)(H,102,126)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/t44-,52-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1	CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	SSBRJDBGIVUNDK-QOGDCIHTSA-N	L-tryptophyl-L-leucyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alanyl-L-tyrosylglycyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalanine	Gastrin (21-34)	Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe	1832.93800	22-34-Gastrin		chebi:75436		cas	60748-07-4;	;patent	EP2187936;	;kegg	C18186;	;pmid	21993546	21139504	23441851	23591397;	;formula	C85H109N17O27S
chebi:68383				stigmasterol 3-O-beta-D-glucoside		574.83140	VWDLOXMZIGUBKM-AUGXRQBFSA-N	InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1	[H][C@@]1(O[C@H]2CC[C@@]3(C)C(C2)=CC[C@]2([H])[C@]3([H])CC[C@]3(C)[C@]([H])(CC[C@@]23[H])[C@H](C)\\C=C\\[C@@H](CC)C(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	(3beta,22E)-stigmasta-5,22-dien-3-yl beta-D-glucopyranoside	C35H58O6		chebi:22798		reaxys	4302422;	;formula	C35H58O6;	;pmid	21288041
chebi:127879				[(1S,2aR,8bR)-1-(hydroxymethyl)-2-(4-oxanylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(2-methoxyphenyl)methanone		AFQXRQVCBDZENT-WMTXJRDZSA-N	InChI=1S/C25H30N2O4/c1-30-23-9-5-3-7-19(23)25(29)27-15-21-24(18-6-2-4-8-20(18)27)22(16-28)26(21)14-17-10-12-31-13-11-17/h2-9,17,21-22,24,28H,10-16H2,1H3/t21-,22+,24+/m0/s1	422.518	C25H30N2O4	COC1=CC=CC=C1C(=O)N2C[C@H]3[C@H]([C@H](N3CC4CCOCC4)CO)C5=CC=CC=C52				lincs	LSM-39435;	;formula	C25H30N2O4
chebi:100482				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		WXIRIDSMDJYJEU-HAGKMHAYSA-N	C29H35N3O7	InChI=1S/C29H35N3O7/c33-16-26-28-22(14-20(38-26)15-27(34)30-8-11-32-9-2-1-3-10-32)21-13-19(5-7-23(21)39-28)31-29(35)18-4-6-24-25(12-18)37-17-36-24/h4-7,12-13,20,22,26,28,33H,1-3,8-11,14-17H2,(H,30,34)(H,31,35)/t20-,22+,26+,28-/m1/s1	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	537.605				lincs	LSM-11856;	;formula	C29H35N3O7
chebi:63552				1-phenyl-1,2-propanedione		Benzoylacetyl	Phenyl methyl diketone	148.15860	CC(=O)C(=O)c1ccccc1	Acetyl benzoyl	Methyl phenyl glyoxal	Pyruvophenone	Methyl phenyl diketone	3-Phenyl-2,3-propanedione	Methylphenylglyoxal	C9H8O2	Acetylbenzoyl	BVQVLAIMHVDZEL-UHFFFAOYSA-N	1-phenyl-1,2-dioxopropane	Benzoyl methyl ketone	1-phenylpropane-1,2-dione	1-phenyl-1,2-propanedione	Phenylmethyldiketone	1-Phenyl-1,2-propanedione	InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3		chebi:76224	chebi:51869		pmid	11796169;	;kegg	C17268;	;hmdb	HMDB35243;	;formula	C9H8O2;	;cas	579-07-7;	;reaxys	878450;	;metacyc	CPD-9949
chebi:73447				Asp-Gln-Arg		D-Q-R	RSMIHCFQDCVVBR-CIUDSAMLSA-N	InChI=1S/C15H27N7O7/c16-7(6-11(24)25)12(26)21-8(3-4-10(17)23)13(27)22-9(14(28)29)2-1-5-20-15(18)19/h7-9H,1-6,16H2,(H2,17,23)(H,21,26)(H,22,27)(H,24,25)(H,28,29)(H4,18,19,20)/t7-,8-,9-/m0/s1	N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O	L-alpha-aspartyl-L-glutaminyl-L-arginine	C15H27N7O7	L-Asp-L-Gln-L-Arg	DQR	417.41760		chebi:47923		formula	C15H27N7O7
chebi:106316				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		InChI=1S/C22H29N3O6S/c1-15-12-25(16(2)14-26)22(27)19-6-5-11-23-21(19)31-20(15)13-24(3)32(28,29)18-9-7-17(30-4)8-10-18/h5-11,15-16,20,26H,12-14H2,1-4H3/t15-,16+,20-/m0/s1	C22H29N3O6S	CTOMULULXDKVAS-YRNRMSPPSA-N	463.549	C[C@H]1CN(C(=O)C2=C(N=CC=C2)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO		chebi:35358		lincs	LSM-17676;	;formula	C22H29N3O6S
chebi:131922				ethylenediaminediacetate(1-)		({2-[(carboxylatomethyl)amino]ethyl}azaniumyl)acetate	[NH2+](CC([O-])=O)CCNCC([O-])=O	175.163	IFQUWYZCAGRUJN-UHFFFAOYSA-M	C6H11N2O4	InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)/p-1	ethylenediaminediacetate		chebi:35693		metacyc	CPD-18915;	;formula	C6H11N2O4
chebi:129362				[(1R,2aR,8bR)-1-(hydroxymethyl)-4-[(3-methoxyphenyl)-oxomethyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(4-fluorophenyl)methanone		446.471	DMZOAGGJCGYILZ-KMDXXIMOSA-N	C26H23FN2O4	COC1=CC=CC(=C1)C(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C4=CC=C(C=C4)F)CO)C5=CC=CC=C52	InChI=1S/C26H23FN2O4/c1-33-19-6-4-5-17(13-19)25(31)28-14-22-24(20-7-2-3-8-21(20)28)23(15-30)29(22)26(32)16-9-11-18(27)12-10-16/h2-13,22-24,30H,14-15H2,1H3/t22-,23-,24+/m0/s1				lincs	LSM-40913;	;formula	C26H23FN2O4
chebi:121950				1-(4-methyl-1-piperidinyl)-2-[(3-methyl-2-quinoxalinyl)thio]ethanone		HVIVNCUXWMPBIJ-UHFFFAOYSA-N	CC1CCN(CC1)C(=O)CSC2=NC3=CC=CC=C3N=C2C	315.435	InChI=1S/C17H21N3OS/c1-12-7-9-20(10-8-12)16(21)11-22-17-13(2)18-14-5-3-4-6-15(14)19-17/h3-6,12H,7-11H2,1-2H3	C17H21N3OS				lincs	LSM-33393;	;formula	C17H21N3OS
chebi:23981				ethanolamines		ethanolamine		chebi:22478		formula	
chebi:95052				4-(4-methylphenyl)-2-(2-propyl-4-pyridinyl)thiazole		ZROSUBKIGBSZCG-UHFFFAOYSA-N	CCCC1=NC=CC(=C1)C2=NC(=CS2)C3=CC=C(C=C3)C	294.416	C18H18N2S	InChI=1S/C18H18N2S/c1-3-4-16-11-15(9-10-19-16)18-20-17(12-21-18)14-7-5-13(2)6-8-14/h5-12H,3-4H2,1-2H3				lincs	LSM-6295;	;formula	C18H18N2S
chebi:107022				1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		584.748	C32H48N4O6	IYJPIDGCXVWPNR-ZUHGBKBGSA-N	InChI=1S/C32H48N4O6/c1-22-19-36(23(2)21-37)31(38)28-18-26(34(4)5)13-16-29(28)42-24(3)10-8-9-17-41-30(22)20-35(6)32(39)33-25-11-14-27(40-7)15-12-25/h11-16,18,22-24,30,37H,8-10,17,19-21H2,1-7H3,(H,33,39)/t22-,23-,24-,30+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-18376;	;formula	C32H48N4O6
chebi:118892				2-[(2R,3R,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		448.510	InChI=1S/C22H25FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-12,15,18,20-21,25-26H,13-14H2,1H3,(H,24,27)/t15-,18+,20-,21+/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	KEJHSICNFQEVJK-OBUJGBQQSA-N	C22H25FN2O5S		chebi:35358		lincs	LSM-30341;	;formula	C22H25FN2O5S
chebi:47321				4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-amine		C8H5Cl2N3S	4-(2,5-DICHLOROTHIEN-3-YL)PYRIMIDIN-2-AMINE	[H]N([H])c1nc([H])c([H])c(n1)-c1c([H])c(Cl)sc1Cl	246.11692	4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-amine	InChI=1S/C8H5Cl2N3S/c9-6-3-4(7(10)14-6)5-1-2-12-8(11)13-5/h1-3H,(H2,11,12,13)	PAPYICJQRHSQGK-UHFFFAOYSA-N				pdbechem	CK1;	;formula	C8H5Cl2N3S
chebi:125214				N'-(cinnamylideneamino)-N-(2-hydroxyphenyl)octanediamide		GOAOODKMEMAENX-UHFFFAOYSA-N	InChI=1S/C23H27N3O3/c27-21-15-9-8-14-20(21)25-22(28)16-6-1-2-7-17-23(29)26-24-18-10-13-19-11-4-3-5-12-19/h3-5,8-15,18,27H,1-2,6-7,16-17H2,(H,25,28)(H,26,29)	C23H27N3O3	C1=CC=C(C=C1)C=CC=NNC(=O)CCCCCCC(=O)NC2=CC=CC=C2O	393.480		chebi:13248		lincs	LSM-36682;	;formula	C23H27N3O3
chebi:69439				cyclo(L-Pro-L-Val)		InChI=1S/C10H16N2O2/c1-6(2)8-10(14)12-5-3-4-7(12)9(13)11-8/h6-8H,3-5H2,1-2H3,(H,11,13)/t7-,8-/m0/s1	196.24620	(3S,8aS)-3-Isopropylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione	XLUAWXQORJEMBD-YUMQZZPRSA-N	[H][C@@]12CCCN1C(=O)[C@@H](NC2=O)C(C)C	C10H16N2O2				pmid	21848266;	;formula	C10H16N2O2
chebi:24464				guluronic acid		C6H10O7		chebi:33896		formula	C6H10O7
chebi:64622				reuteran				chebi:22385		pmid	16911522	19016850	16000808	15966745	21948833	15256553	22342455	15528655	18313039
chebi:75496		chebi:88357		4-O-sinapoylquinic acid		(1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid	C18H22O10	InChI=1S/C18H22O10/c1-26-12-5-9(6-13(27-2)15(12)22)3-4-14(21)28-16-10(19)7-18(25,17(23)24)8-11(16)20/h3-6,10-11,16,19-20,22,25H,7-8H2,1-2H3,(H,23,24)/b4-3+/t10-,11-,16-,18+/m1/s1	WKRKXTOYTASIOP-RKTLJHTASA-N	4-sinapoylquinic acid	C1=C(C(=C(C=C1/C=C/C(O[C@H]2[C@H](O)C[C@@](C[C@H]2O)(C(O)=O)O)=O)OC)O)OC	398.362		chebi:26493	chebi:36087		formula	C18H22O10
chebi:71492				(2R)-3-(3,4-dihydroxyphenyl)lactate		O[C@H](Cc1ccc(O)c(O)c1)C([O-])=O	PAFLSMZLRSPALU-MRVPVSSYSA-M	(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate	C9H9O5	(2R)-3-(3,4-dihydroxyphenyl)lactate	197.16480	InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/p-1/t8-/m1/s1		chebi:58279	chebi:58314		pmid	21354582;	;formula	C9H9O5;	;metacyc	CPD-6982
chebi:103447				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		596.759	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	JZEVKSWSVNZKOH-INVAMZEASA-N	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24-,25+,30-/m0/s1	C33H48N4O6		chebi:24995		lincs	LSM-14791;	;formula	C33H48N4O6
chebi:83376				(R)-meptyldinocap		2,4-dinitro-6-[(2R)-octan-2-yl]phenyl (2E)-but-2-enoate	364.39300	InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+/t13-/m1/s1	CCCCCC[C@@H](C)c1cc(cc(c1OC(=O)\\C=C\\C)[N+]([O-])=O)[N+]([O-])=O	NIOPZPCMRQGZCE-OMDQHUAHSA-N	C18H24N2O6		chebi:83375		formula	C18H24N2O6
chebi:98708				1-[(2R,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2-methoxyphenyl)urea		OLUPXTRBOWIZHH-POAQFYNOSA-N	459.540	InChI=1S/C23H33N5O5/c1-32-19-7-3-2-6-17(19)24-22(30)25-18-9-8-16(33-20(18)15-29)10-13-28-14-21(26-27-28)23(31)11-4-5-12-23/h2-3,6-7,14,16,18,20,29,31H,4-5,8-13,15H2,1H3,(H2,24,25,30)/t16-,18-,20+/m1/s1	C23H33N5O5	COC1=CC=CC=C1NC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCN3C=C(N=N3)C4(CCCC4)O				lincs	LSM-10087;	;formula	C23H33N5O5
chebi:106125				(2R,3R)-8-(3-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		IPGCYDACBMVSLM-WYEJZRMESA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	C27H36FN3O4	InChI=1S/C27H36FN3O4/c1-18-14-31(19(2)17-32)27(33)24-12-22(21-5-4-6-23(28)11-21)13-29-26(24)35-25(18)16-30(3)15-20-7-9-34-10-8-20/h4-6,11-13,18-20,25,32H,7-10,14-17H2,1-3H3/t18-,19+,25+/m1/s1	485.592				lincs	LSM-17486;	;formula	C27H36FN3O4
chebi:96030				(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		CCCN(C)C[C@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC=C3)[C@@H](C)CO)C	411.538	C24H33N3O3	SVKJOHOIDWZOJW-FGSXEWAUSA-N	InChI=1S/C24H33N3O3/c1-5-11-26(4)15-22-17(2)14-27(18(3)16-28)24(29)21-12-20(13-25-23(21)30-22)19-9-7-6-8-10-19/h6-10,12-13,17-18,22,28H,5,11,14-16H2,1-4H3/t17-,18+,22+/m1/s1				lincs	LSM-7409;	;formula	C24H33N3O3
chebi:117856				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		576.750	InChI=1S/C29H44N4O6S/c1-21-17-33(22(2)20-34)29(35)26-16-25(31-40(5,36)37)9-10-27(26)39-23(3)8-6-7-15-38-28(21)19-32(4)18-24-11-13-30-14-12-24/h9-14,16,21-23,28,31,34H,6-8,15,17-20H2,1-5H3/t21-,22+,23+,28+/m0/s1	GAZXHMFIMHCKKU-TUEWKVEFSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	C29H44N4O6S		chebi:24995		lincs	LSM-29305;	;formula	C29H44N4O6S
chebi:91706				1-cyano-2-(3,3-dimethylbutan-2-yl)-3-pyridin-4-ylguanidine		245.324	CC(C(C)(C)C)N=C(NC#N)NC1=CC=NC=C1	C13H19N5	IVVNZDGDKPTYHK-UHFFFAOYSA-N	InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)				lincs	LSM-1557;	;formula	C13H19N5
chebi:39223				milbemycin insecticide		milbemycin insecticides		chebi:39224	chebi:39209		formula	
chebi:78438				alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine(3-)		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	C64H104N4O37R	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(3-)	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer(3-)	alpha-Neup5NAc-(2->8)-alpha-Neup5NAc-(2->8)-alpha-Neup5NAc-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(3-)	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine		chebi:88075		pmid	8631981;	;formula	C64H104N4O37R
chebi:58153				UDP-L-rhamnose(2-)		uridine 5'-[3-(L-rhamnopyranosyl) diphosphate]	C15H22N2O16P2	InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+,14?/m0/s1	UDP-L-rhamnose dianion	C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O	uridine 5'-[3-(6-deoxy-L-mannopyranosyl) diphosphate]	DRDCJEIZVLVWNC-BHELSUTKSA-L	548.28650		chebi:60981		formula	C15H22N2O16P2
chebi:58787				cis-3,4-didehydroadipoyl-CoA semialdehyde(4-)		InChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/b4-3-/t16-,20-,21-,22+,26-/m1/s1	873.61300	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(3Z)-6-oxohex-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] diphosphate}	C27H38N7O18P3S	(3Z)-6-oxohex-3-enoyl-CoA	HTYJHFRYROLBDM-YINSCCIPSA-J	[H]C(=O)C\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:58342		formula	C27H38N7O18P3S
chebi:126420				(2R)-2-[(4R,5R)-8-(1-cyclohexenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C28H37FN2O4S/c1-20-16-31(21(2)19-32)36(33,34)28-14-13-23(22-9-5-4-6-10-22)15-26(28)35-27(20)18-30(3)17-24-11-7-8-12-25(24)29/h7-9,11-15,20-21,27,32H,4-6,10,16-19H2,1-3H3/t20-,21-,27+/m1/s1	C28H37FN2O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=CC=C4F)[C@H](C)CO	516.670	PXFBSPNBWQCPHK-GNMOFYLKSA-N				lincs	LSM-37985;	;formula	C28H37FN2O4S
chebi:117989				2-[(2S,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-pyrimidinylmethyl)acetamide		C19H21FN4O5S	C1=C[C@H]([C@H](O[C@H]1CC(=O)NCC2=NC=NC=C2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	InChI=1S/C19H21FN4O5S/c20-13-1-4-16(5-2-13)30(27,28)24-17-6-3-15(29-18(17)11-25)9-19(26)22-10-14-7-8-21-12-23-14/h1-8,12,15,17-18,24-25H,9-11H2,(H,22,26)/t15-,17-,18-/m1/s1	NDIHUDUSPABKLT-KBAYOESNSA-N	436.459		chebi:35358		lincs	LSM-29438;	;formula	C19H21FN4O5S
chebi:99390				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		FBZDSUDTYUQYGJ-NDZQKZDNSA-N	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5	InChI=1S/C28H36N4O5/c33-18-25-28-23(16-21(36-25)17-26(34)30-10-13-32-11-2-1-3-12-32)22-15-20(4-5-24(22)37-28)31-27(35)14-19-6-8-29-9-7-19/h4-9,15,21,23,25,28,33H,1-3,10-14,16-18H2,(H,30,34)(H,31,35)/t21-,23-,25+,28+/m1/s1	508.610	C28H36N4O5				lincs	LSM-10769;	;formula	C28H36N4O5
chebi:95285				2-(6-methyl-1H-benzimidazol-2-yl)-3-(5-methyl-2-furanyl)-2-propenenitrile		InChI=1S/C16H13N3O/c1-10-3-6-14-15(7-10)19-16(18-14)12(9-17)8-13-5-4-11(2)20-13/h3-8H,1-2H3,(H,18,19)	263.295	C16H13N3O	CNEGNCUOFPNSCH-UHFFFAOYSA-N	CC1=CC2=C(C=C1)N=C(N2)C(=CC3=CC=C(O3)C)C#N				lincs	LSM-6620;	;formula	C16H13N3O
chebi:75520				7-O-(6-sinapoylglucosyl)isoscoparin		C39H42O20	(1S)-1,5-anhydro-1-[5-hydroxy-7-({6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucopyranosyl}oxy)-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol	830.73880	COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC3O[C@H](COC(=O)\\C=C\\c4cc(OC)c(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1	InChI=1S/C39H42O20/c1-52-20-10-16(5-6-17(20)41)19-11-18(42)28-21(56-19)12-22(29(33(28)47)38-36(50)34(48)31(45)25(13-40)57-38)58-39-37(51)35(49)32(46)26(59-39)14-55-27(43)7-4-15-8-23(53-2)30(44)24(9-15)54-3/h4-12,25-26,31-32,34-41,44-51H,13-14H2,1-3H3/b7-4+/t25-,26-,31-,32-,34+,35+,36-,37-,38+,39?/m1/s1	isoscoparin 7-O-(6''-sinapoyl)glucoside	SAFOPFSENXXXEJ-OEPAZGJKSA-N		chebi:25401	chebi:36087		formula	C39H42O20
chebi:105936				4-[3-(4-fluorophenyl)-2,5,6-trimethyl-7-pyrazolo[1,5-a]pyrimidinyl]morpholine		CC1=C(N2C(=C(C(=N2)C)C3=CC=C(C=C3)F)N=C1C)N4CCOCC4	InChI=1S/C19H21FN4O/c1-12-13(2)21-18-17(15-4-6-16(20)7-5-15)14(3)22-24(18)19(12)23-8-10-25-11-9-23/h4-7H,8-11H2,1-3H3	QRGXILGBPGTIAD-UHFFFAOYSA-N	340.395	C19H21FN4O				lincs	LSM-17297;	;formula	C19H21FN4O
chebi:67796				cryptomeridiol		(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol	240.38160	LKKDASYGWYYFIK-QHSBEEBCSA-N	C15H28O2	InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12-,14-,15-/m1/s1	Proximadiol	proximadiol	[H][C@@]12C[C@@H](CC[C@@]1(C)CCC[C@@]2(C)O)C(C)(C)O				cas	4666-84-6;	;kegg	C17676;	;pmid	21319848;	;formula	C15H28O2
chebi:129478				LSM-41029		WPXBDGFNEBLHLG-FDFHNCONSA-N	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@H]2CO)C(=O)C)CN(C)C(=O)C3=CC=CC=N3	C23H27N3O3	InChI=1S/C23H27N3O3/c1-4-7-17-9-11-18(12-10-17)22-20(26(16(2)28)21(22)15-27)14-25(3)23(29)19-8-5-6-13-24-19/h4-13,20-22,27H,14-15H2,1-3H3/t20-,21-,22+/m0/s1	393.480				lincs	LSM-41029;	;formula	C23H27N3O3
chebi:130937				3-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile		CS(=O)(=O)N1CCCCN2[C@@H](C1)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N	QHKPGYUJIRFXOU-RJGXRXQPSA-N	InChI=1S/C23H27N3O3S/c1-30(28,29)25-11-2-3-12-26-21(15-25)23(22(26)16-27)19-9-7-18(8-10-19)20-6-4-5-17(13-20)14-24/h4-10,13,21-23,27H,2-3,11-12,15-16H2,1H3/t21-,22-,23+/m0/s1	425.546	C23H27N3O3S		chebi:18379		lincs	LSM-42485;	;formula	C23H27N3O3S
chebi:110304				2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=C4F	XQYKWCFSNBOVNA-DJTDUFQSSA-N	414.471	InChI=1S/C23H27FN2O4/c1-26(2)15-7-8-20-17(9-15)18-10-16(29-21(13-27)23(18)30-20)11-22(28)25-12-14-5-3-4-6-19(14)24/h3-9,16,18,21,23,27H,10-13H2,1-2H3,(H,25,28)/t16-,18-,21-,23+/m0/s1	C23H27FN2O4				lincs	LSM-21753;	;formula	C23H27FN2O4
chebi:28556		chebi:20677	chebi:2152	chebi:31287		biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)		C25H24O13	5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside	VRCBYTZZZFFKEN-RBZNUJCTSA-N	Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)	InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/t17-,22-,23+,24-,25-/m1/s1	Biochanin A 7-O-beta-D-glucoside 6''-O-malonate	biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)	COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O	532.45030		chebi:22798		cas	34232-17-2;	;kegg	C12625;	;knapsack	C00010117;	;formula	C25H24O13
chebi:71621				bacilysocin		470.53450	3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl 12-methyltetradecanoate	CCC(C)CCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC(O)CO	DIGHTWUQPWHBPG-UHFFFAOYSA-N	C21H43O9P	InChI=1S/C21H43O9P/c1-3-18(2)12-10-8-6-4-5-7-9-11-13-21(25)28-15-20(24)17-30-31(26,27)29-16-19(23)14-22/h18-20,22-24H,3-17H2,1-2H3,(H,26,27)	1-(12-methyltetradecanoyl)-3-phosphoglyceroglycerol		chebi:33308	chebi:16961	chebi:24360		pmid	11796336;	;formula	C21H43O9P;	;reaxys	10044462
chebi:131009				[(1S,2aR,8bR)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(2-pyrazinyl)methanone		C1CCC(C1)CN2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@H]2CO)C(=O)C5=NC=CN=C5	C22H26N4O2	JGYATIWRVBGIJM-PWRODBHTSA-N	378.468	InChI=1S/C22H26N4O2/c27-14-20-21-16-7-3-4-8-18(16)26(22(28)17-11-23-9-10-24-17)13-19(21)25(20)12-15-5-1-2-6-15/h3-4,7-11,15,19-21,27H,1-2,5-6,12-14H2/t19-,20+,21+/m0/s1				lincs	LSM-42557;	;formula	C22H26N4O2
chebi:112428				5,5,7,7-tetramethyl-2-[[oxo-(4-propan-2-yloxyphenyl)methyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylic acid methyl ester		C23H30N2O4S	RGCGPFQSEOUBKU-UHFFFAOYSA-N	430.562	CC(C)OC1=CC=C(C=C1)C(=O)NC2=C(C3=C(S2)C(NC(C3)(C)C)(C)C)C(=O)OC	InChI=1S/C23H30N2O4S/c1-13(2)29-15-10-8-14(9-11-15)19(26)24-20-17(21(27)28-7)16-12-22(3,4)25-23(5,6)18(16)30-20/h8-11,13,25H,12H2,1-7H3,(H,24,26)				lincs	LSM-23840;	;formula	C23H30N2O4S
chebi:59041				4-(5-carboxypentanamido)antipyrine		331.36630	Phenaz	WQYHBTLOMGJLGK-UHFFFAOYSA-N	N-antipyrinyladipamic acid	C17H21N3O4	Cc1c(NC(=O)CCCCC(O)=O)c(=O)n(-c2ccccc2)n1C	InChI=1S/C17H21N3O4/c1-12-16(18-14(21)10-6-7-11-15(22)23)17(24)20(19(12)2)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,18,21)(H,22,23)	6-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-6-oxohexanoic acid		chebi:35735	chebi:25384		pmid	3425858;	;formula	C17H21N3O4
chebi:33171				tetranaphthylene		tetranaphthylene	FXHSCLHPAXBJGN-VRPJMXLBSA-N	504.61856	InChI=1S/C40H24/c1-2-10-26-18-34-33(17-25(26)9-1)35-19-27-11-3-4-13-29(27)21-37(35)39-23-31-15-7-8-16-32(31)24-40(39)38-22-30-14-6-5-12-28(30)20-36(34)38/h1-24H/b35-33-,36-34-,39-37-,40-38-	C40H24	c1ccc2cc-3c(cc2c1)-c1cc2ccccc2cc1-c1cc2ccccc2cc1-c1cc2ccccc2cc-31				beilstein	2548315;	;formula	C40H24
chebi:32927				nonadecane		CH3-[CH2]17-CH3	C19H40	LQERIDTXQFOHKA-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCC	nonadecane	InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3	Nonadekan	268.52090	n-nonadecane		chebi:83563		cas	629-92-5;	;beilstein	1742892;	;pmid	24459478	23949856	22724515;	;formula	C19H40;	;reaxys	1742892
chebi:78979				(2E,12R)-12-hydroxytridec-2-enoic acid		C[C@@H](O)CCCCCCCC\\C=C\\C(O)=O	QQMDRBATPLAFPG-LMMOQWNQSA-N	InChI=1S/C13H24O3/c1-12(14)10-8-6-4-2-3-5-7-9-11-13(15)16/h9,11-12,14H,2-8,10H2,1H3,(H,15,16)/b11-9+/t12-/m1/s1	C13H24O3	(2E,12R)-12-hydroxytridec-2-enoic acid	228.32790		chebi:79020	chebi:78954	chebi:59554	chebi:131869		formula	C13H24O3
chebi:111521				valienone		[C@H]1(C(=CC([C@@H]([C@H]1O)O)=O)CO)O	valienone	InChI=1S/C7H10O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,5-8,10-12H,2H2/t5-,6+,7+/m1/s1	174.152	(4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one	C7H10O5	WQMTVIWUDHFWNR-VQVTYTSYSA-N		chebi:48953	chebi:51689		reaxys	8054648;	;pmid	11456959	26436873	23879653	11893070	11463258	17335096	19224545;	;formula	C7H10O5;	;metacyc	CPD-9665
chebi:129286				N-[[(2R,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxy-N-propan-2-ylacetamide		InChI=1S/C23H34N2O3/c1-16(2)25(22(27)15-28-3)13-20-23(21(14-26)24-20)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h7,9-12,16,20-21,23-24,26H,4-6,8,13-15H2,1-3H3/t20-,21-,23+/m0/s1	C23H34N2O3	MGAORVRFBDAGHY-QNWVGRARSA-N	386.529	CC(C)N(C[C@H]1[C@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCCC3)C(=O)COC				lincs	LSM-40837;	;formula	C23H34N2O3
chebi:91308				(20S,23,25)-trihydroxyvitamin D3		InChI=1S/C27H44O4/c1-18-8-11-21(28)15-20(18)10-9-19-7-6-14-26(4)23(19)12-13-24(26)27(5,31)17-22(29)16-25(2,3)30/h9-10,21-24,28-31H,1,6-8,11-17H2,2-5H3/b19-9+,20-10-/t21-,22?,23-,24-,26-,27-/m0/s1	20S,23,25-trihydroxycholecalciferol	C27H44O4	C1[C@]2([C@](/C(=C/C=C/3\\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CC(CC(C)(C)O)O)O)[H])[H])C	NFZNZUWOOKEBKC-GRHFVJACSA-N	(3S,5Z,7E)-9,10-secocholesta-5,7,10-triene-3,20,23,25-tetrol	432.637	20S,23,25(OH)3D3				reaxys	28472927;	;formula	C27H44O4;	;pmid	25727742
chebi:67056				lysophosphatidylcholine 20:2		C28H54NO7P	547.36376	LPC(20:2)	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	LysoPC20:2	LysoPC(20:2)	LPC 20:2	lysophosphatidylcholine(20:2)		chebi:60479		formula	C28H54NO7P
chebi:126177				(2R)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)CC3CC3)[C@H](C)CO	463.635	JPICKTNHOQOUGB-YYDVJCTNSA-N	InChI=1S/C24H37N3O4S/c1-18-14-27(19(2)17-28)32(29,30)24-11-10-20(7-6-12-25(3)4)13-22(24)31-23(18)16-26(5)15-21-8-9-21/h10-11,13,18-19,21,23,28H,8-9,12,14-17H2,1-5H3/t18-,19+,23-/m0/s1	C24H37N3O4S		chebi:35618		lincs	LSM-37744;	;formula	C24H37N3O4S
chebi:28757		chebi:24110	chebi:5172	chebi:24104		fructose		Fructose	Fruchtzucker	arabino-hex-2-ulose	arabino-Hexulose	180.15588	Fru	C6H12O6	Fruktose	fructose				wikipedia	Fructose;	;drugbank	DB04173;	;kegg	C01496;	;formula	C6H12O6;	;cas	30237-26-4
chebi:67319				malyngamide B		C28H45ClN2O6	CCCCCCC[C@@H](C\\C=C\\CCC(=O)N(C)C\\C(C\\C(OC)=C/C(=O)N1CC(O)CC1=O)=C\\Cl)OC	541.12000	InChI=1S/C28H45ClN2O6/c1-5-6-7-8-10-13-24(36-3)14-11-9-12-15-26(33)30(2)20-22(19-29)16-25(37-4)18-28(35)31-21-23(32)17-27(31)34/h9,11,18-19,23-24,32H,5-8,10,12-17,20-21H2,1-4H3/b11-9+,22-19+,25-18+/t23?,24-/m0/s1	LCTQNEJUQPJWPJ-LQFFYNKWSA-N				pmid	21341718;	;formula	C28H45ClN2O6
chebi:106230				3-cyclohexyl-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		562.625	InChI=1S/C29H37F3N4O4/c1-18-15-36(19(2)17-37)27(38)24-13-21(20-8-7-9-22(12-20)29(30,31)32)14-33-26(24)40-25(18)16-35(3)28(39)34-23-10-5-4-6-11-23/h7-9,12-14,18-19,23,25,37H,4-6,10-11,15-17H2,1-3H3,(H,34,39)/t18-,19+,25-/m0/s1	LFZWPCZNHJKZTB-CEYNDMKZSA-N	C29H37F3N4O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)C(F)(F)F)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO				lincs	LSM-17591;	;formula	C29H37F3N4O4
chebi:41072				3-\{1-[3-(dimethylamino)propyl]-1H-indol-3-yl\}-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione		InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)	Bisindolylmaleimide I	QMGUOJYZJKLOLH-UHFFFAOYSA-N	[H]N1C(=O)C(c2c([H])n([H])c3c([H])c([H])c([H])c([H])c23)=C(C1=O)c1c([H])n(c2c([H])c([H])c([H])c([H])c12)C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]	3-{1-[3-(dimethylamino)propyl]-1H-indol-3-yl}-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione	412.48382	C25H24N4O2				cas	133052-90-1;	;pdbechem	BI1;	;kegg	C11238;	;lincs	LSM-2677;	;formula	C25H24N4O2
chebi:104986				5-[2-(1-cyclohexenyl)ethylsulfamoyl]-3-methyl-2-benzofurancarboxylic acid		CC1=C(OC2=C1C=C(C=C2)S(=O)(=O)NCCC3=CCCCC3)C(=O)O	363.430	VHYQGOIDOVHQGX-UHFFFAOYSA-N	InChI=1S/C18H21NO5S/c1-12-15-11-14(7-8-16(15)24-17(12)18(20)21)25(22,23)19-10-9-13-5-3-2-4-6-13/h5,7-8,11,19H,2-4,6,9-10H2,1H3,(H,20,21)	C18H21NO5S				lincs	LSM-16349;	;formula	C18H21NO5S
chebi:124072				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide		XTYMFXBEGHIJAG-MRJKTFCFSA-N	530.744	InChI=1S/C30H50N4O4/c1-22-18-34(23(2)21-35)30(37)17-25-16-26(31-29(36)12-9-15-32(3)4)13-14-27(25)38-28(22)20-33(5)19-24-10-7-6-8-11-24/h13-14,16,22-24,28,35H,6-12,15,17-21H2,1-5H3,(H,31,36)/t22-,23-,28+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3CCCCC3)[C@H](C)CO	C30H50N4O4				lincs	LSM-35514;	;formula	C30H50N4O4
chebi:99134				2-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(phenylmethyl)-1-triazolyl]ethyl]-3-oxanyl]benzenesulfonamide		INJNPRWYOQJIJD-KSEOMHKRSA-N	C1C[C@H]([C@H](O[C@@H]1CCN2C=C(N=N2)CC3=CC=CC=C3)CO)NS(=O)(=O)C4=CC=CC=C4F	InChI=1S/C23H27FN4O4S/c24-20-8-4-5-9-23(20)33(30,31)26-21-11-10-19(32-22(21)16-29)12-13-28-15-18(25-27-28)14-17-6-2-1-3-7-17/h1-9,15,19,21-22,26,29H,10-14,16H2/t19-,21+,22+/m0/s1	C23H27FN4O4S	474.550				lincs	LSM-10513;	;formula	C23H27FN4O4S
chebi:37424		chebi:9267	chebi:26769		sterol 3-beta-D-glucoside		Sterol 3-beta-D-glucoside	sterol 3-beta-D-glucosides	sterol 3-beta-D-glucoside		chebi:22798		kegg	C03641;	;formula	
chebi:15428		chebi:10792	chebi:42964	chebi:14344	chebi:24368	chebi:5460		glycine		GLYCINE	G	Glycin	glycine	C2H5NO2	Aminoacetic acid	75.06664	H2N-CH2-COOH	Leimzucker	Glyzin	Glykokoll	InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)	Hgly	Glycocoll	aminoacetic acid	Aminoessigsaeure	Gly	NCC(O)=O	DHMQDGOQFOQNFH-UHFFFAOYSA-N	Glycine	aminoethanoic acid		chebi:83813	chebi:26650	chebi:33704		wikipedia	Glycine;	;pdbechem	GLY;	;kegg	D00011	C00037;	;formula	C2H5NO2;	;cas	56-40-6;	;metacyc	GLY;	;ecmdb	ECMDB00123;	;pmid	19738917	16901953	18079355	11542461	18840508	22264337	22434786	19924257	22293292	19120667	18816054	11806864	12754315	16105183	22044190	22401276	19028609	18593588	11019925	16998855	12631515	16151895	17582620	15388434	21751272	16986325	19544666	19526731	22234938	12770151	12921899	17970719	16918424	22079563	17383967	17154252	16214212	16417482	16664855	16444815	18440992	10930630	19916621	15331688	19449910	11174716	18396796	15710237;	;beilstein	635782;	;hmdb	HMDB00123;	;knapsack	C00001361;	;gmelin	1808;	;drugbank	DB00145;	;ymdb	YMDB00016;	;reaxys	635782
chebi:70582				Watasemycin A		InChI=1S/C16H20N2O3S2/c1-9-12(14-18(3)16(2,8-22-14)15(20)21)17-13(23-9)10-6-4-5-7-11(10)19/h4-7,9,12,14,19H,8H2,1-3H3,(H,20,21)/t9-,12+,14-,16+/m0/s1	[H][C@]1(SC[C@@](C)(N1C)C(O)=O)[C@]1([H])N=C(S[C@H]1C)c1ccccc1O	C16H20N2O3S2	(2S,4S)-2-[(4R,5S)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydrothiazol-4-yl]-3,4-dimethyl-thiazolidine-4-carboxylic acid	352.47200	NOEXPDVJQLSPPC-UODBANLJSA-N				chemspider	26390429;	;pmid	21028889;	;formula	C16H20N2O3S2
chebi:93180				1-[(4-chlorophenyl)methyl]-3-indazolecarboxylic acid		C1=CC=C2C(=C1)C(=NN2CC3=CC=C(C=C3)Cl)C(=O)O	C15H11ClN2O2	286.714	KVJTUQKSWFBPHG-UHFFFAOYSA-N	InChI=1S/C15H11ClN2O2/c16-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)14(17-18)15(19)20/h1-8H,9H2,(H,19,20)				lincs	LSM-3503;	;formula	C15H11ClN2O2
chebi:18020		chebi:1940	chebi:20483	chebi:12046		4-trimethylammoniobutanal		OITBLCDWXSXNCN-UHFFFAOYSA-N	InChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1	[H]C(=O)CCC[N+](C)(C)C	4-Trimethylammoniobutanal	130.20808	4-(trimethylammonio)butanal	C7H16NO	N,N,N-trimethyl-4-oxobutan-1-aminium		chebi:22939		cas	64595-66-0;	;kegg	C01149;	;formula	C7H16NO
chebi:118653				2-[(2R,3S,6R)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(4-morpholinyl)propyl]acetamide		C22H30F2N4O5	BZALQHWMPIGLLK-QRFRQXIXSA-N	C1COCCN1CCCNC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	468.495	InChI=1S/C22H30F2N4O5/c23-15-2-4-17(24)19(12-15)27-22(31)26-18-5-3-16(33-20(18)14-29)13-21(30)25-6-1-7-28-8-10-32-11-9-28/h2-5,12,16,18,20,29H,1,6-11,13-14H2,(H,25,30)(H2,26,27,31)/t16-,18-,20-/m0/s1				lincs	LSM-30102;	;formula	C22H30F2N4O5
chebi:61732				beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer		1742.76600	beta-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1->1')-Cer	GT2	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](O)[C@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO	ganglioside GT2	(Gal)1 (GalNAc)1 (Glc)1 (Neu5Ac)3 (Cer)1	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	C72H120N5O42R		chebi:36541		kegg	G00119;	;pmid	2468656	1371229;	;formula	C72H120N5O42R
chebi:109813				N-(4-carbamoylphenyl)-2-(4-methoxyphenyl)-4-quinolinecarboxamide		InChI=1S/C24H19N3O3/c1-30-18-12-8-15(9-13-18)22-14-20(19-4-2-3-5-21(19)27-22)24(29)26-17-10-6-16(7-11-17)23(25)28/h2-14H,1H3,(H2,25,28)(H,26,29)	C24H19N3O3	397.427	COC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=CC=C(C=C4)C(=O)N	WSRZIMXAUHITJY-UHFFFAOYSA-N				lincs	LSM-21241;	;formula	C24H19N3O3
chebi:80812				Curzerenone		InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15-/m0/s1	230.30220	CC(=C)[C@H]1C(=O)c2c(C)coc2C[C@]1(C)C=C	ZVMJXSJCBLRAPD-ZFWWWQNUSA-N	C15H18O2				cas	20493-56-5;	;kegg	C16943;	;formula	C15H18O2
chebi:52238				Po-Pro-3		3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]pyridin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzoxazol-3-ium diiodide	4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]pyridinium diiodide	CZQJZBNARVNSLQ-UHFFFAOYSA-L	Benzoxazolium, 3-methyl-2-[3-[1-[3-(trimethylammonio)propyl]-4(1H)-pyridinylidene]-1-propenyl]-, diiodide	605.29410	C22H29I2N3O	InChI=1S/C22H29N3O.2HI/c1-23-20-10-5-6-11-21(20)26-22(23)12-7-9-19-13-16-24(17-14-19)15-8-18-25(2,3)4;;/h5-7,9-14,16-17H,8,15,18H2,1-4H3;2*1H/q+2;;/p-2	[I-].[I-].[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)C=C1				formula	C22H29I2N3O
chebi:65751				3,5-di-O-caffeoyl quinic acid		3,5-DCQA	Isochlorogenic acid a	(3R,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4-dihydroxycyclohexanecarboxylic acid	O[C@H]1[C@@H](C[C@@](O)(C[C@H]1OC(=O)\\C=C\\c1ccc(O)c(O)c1)C(O)=O)OC(=O)\\C=C\\c1ccc(O)c(O)c1	C25H24O12	KRZBCHWVBQOTNZ-PSEXTPKNSA-N	516.45090	InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1	3,5-Dicaffeoylquinic acid	Quinic acid 3,5-di-O-caffeate	(1S,3R,4S,5R)-1,3,4,5-tetrahydroxy-1-carboxycyclohexane3,5-di-3-(3,4-dihydroxyphenyl)propenoate		chebi:33308	chebi:36123		hmdb	HMDB30706;	;pmid	8951168	21469692	18481014	15022716;	;formula	C25H24O12;	;reaxys	4895191
chebi:108715				1-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-cyclohexylurea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO	621.190	InChI=1S/C30H41ClN4O6S/c1-20-17-35(21(2)19-36)29(37)16-22-15-25(33-30(38)32-24-7-5-4-6-8-24)11-14-27(22)41-28(20)18-34(3)42(39,40)26-12-9-23(31)10-13-26/h9-15,20-21,24,28,36H,4-8,16-19H2,1-3H3,(H2,32,33,38)/t20-,21+,28+/m1/s1	C30H41ClN4O6S	XMVMBOAJKPBQKX-GGJMMHKRSA-N		chebi:35358		lincs	LSM-20114;	;formula	C30H41ClN4O6S
chebi:34733				EPN		C14H14NO4PS	O-ethyl O-p-nitrophenyl phenylphosphonothioate	InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3	CCOP(=S)(Oc1ccc(cc1)[N+]([O-])=O)c1ccccc1	AIGRXSNSLVJMEA-UHFFFAOYSA-N	O-ethyl O-(4-nitrophenyl) phenylphosphonothioate	323.30400	EPN	ethyl p-nitrophenyl benzenethionophosphonate	O-ethyl O-(p-nitrophenyl) phenylphosphonothioate	O-ethyl O-(4-nitrophenyl)phenylphosphonothioate	O-ethyl phenylphosphonothioic acid O-(4-nitrophenyl) ester				cas	2104-64-5;	;beilstein	2542580;	;kegg	C14434;	;formula	C14H14NO4PS
chebi:118610				N-cyclobutyl-2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[oxo(propylamino)methyl]amino]-2-oxanyl]acetamide		327.420	CCCNC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CC(=O)NC2CCC2	YUDVUYFJPOOWEQ-RDBSUJKOSA-N	C16H29N3O4	InChI=1S/C16H29N3O4/c1-2-8-17-16(22)19-13-7-6-12(23-14(13)10-20)9-15(21)18-11-4-3-5-11/h11-14,20H,2-10H2,1H3,(H,18,21)(H2,17,19,22)/t12-,13+,14+/m1/s1				lincs	LSM-30059;	;formula	C16H29N3O4
chebi:105917				2,5-diethoxy-N-[2-(2-methylphenyl)ethyl]-4-(1-tetrazolyl)benzenesulfonamide		ODYBWCSDOHUZFX-UHFFFAOYSA-N	InChI=1S/C20H25N5O4S/c1-4-28-18-13-20(19(29-5-2)12-17(18)25-14-21-23-24-25)30(26,27)22-11-10-16-9-7-6-8-15(16)3/h6-9,12-14,22H,4-5,10-11H2,1-3H3	C20H25N5O4S	CCOC1=CC(=C(C=C1N2C=NN=N2)OCC)S(=O)(=O)NCCC3=CC=CC=C3C	431.510				lincs	LSM-17278;	;formula	C20H25N5O4S
chebi:79915				6alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one acetate		6alpha-Fluorotestosterone acetate	CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	WPNUMSNCHRJGOV-CWFJNAJYSA-N	348.45160	C21H29FO3	InChI=1S/C21H29FO3/c1-12(23)25-19-5-4-15-14-11-18(22)17-10-13(24)6-8-20(17,2)16(14)7-9-21(15,19)3/h10,14-16,18-19H,4-9,11H2,1-3H3/t14-,15-,16-,18-,19-,20+,21-/m0/s1				kegg	C15414;	;formula	C21H29FO3
chebi:80416				Thiothece-474		VOXGPKABGLVWPB-XBIRMVLJSA-N	InChI=1S/C41H58O2/c1-32(20-14-22-34(3)24-16-25-37(6)39(42)29-31-41(9,10)43-11)18-12-13-19-33(2)21-15-23-35(4)27-28-38-36(5)26-17-30-40(38,7)8/h12-16,18-25,27-28H,17,26,29-31H2,1-11H3/b13-12+,20-14+,21-15+,24-16+,28-27+,32-18+,33-19+,34-22+,35-23+,37-25+	C41H58O2	COC(C)(C)CCC(=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C	582.89800				kegg	C16279;	;knapsack	C00022996;	;formula	C41H58O2
chebi:6277				L-Normetanephrine		COc1cc(ccc1O)[C@@H](O)CN	InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3/t8-/m0/s1	C9H13NO3	183.205	L-Normetanephrine	YNYAYWLBAHXHLL-QMMMGPOBSA-N		chebi:51683		kegg	C05589;	;formula	C9H13NO3
chebi:114717				1-(diethylamino)-3-methyl-4-pyrido[1,2-a]benzimidazolecarbonitrile		InChI=1S/C17H18N4/c1-4-20(5-2)16-10-12(3)13(11-18)17-19-14-8-6-7-9-15(14)21(16)17/h6-10H,4-5H2,1-3H3	CCN(CC)C1=CC(=C(C2=NC3=CC=CC=C3N12)C#N)C	C17H18N4	XONJKKJNPBFWFF-UHFFFAOYSA-N	278.352				lincs	LSM-26179;	;formula	C17H18N4
chebi:62533				oligogalacturonide		C12H18O13(C6H8O6)n				pmid	17451747	17200972	9193702	9232905	21666025	20436295;	;formula	C12H18O13(C6H8O6)n
chebi:63121				N-acyl-beta-D-glucosamine		C7H12NO6R	206.17330	OC[C@H]1O[C@@H](O)[C@H](NC([*])=O)[C@@H](O)[C@@H]1O	N-acyl-beta-D-glucosamines		chebi:63120		formula	C7H12NO6R
chebi:81213				Kikkanol E		252.34930	InChI=1S/C15H24O3/c1-10(2)13-8-7-12(9-16)6-4-5-11(3)14(17)15(13)18/h6,9-10,13-15,17-18H,3-5,7-8H2,1-2H3/b12-6+/t13-,14+,15+/m0/s1	CC(C)[C@@H]1CC\\C(C=O)=C/CCC(=C)[C@@H](O)[C@@H]1O	PCRVESNDQGVHLI-AZTPNKIGSA-N	C15H24O3				kegg	C17607;	;formula	C15H24O3
chebi:112310				4-amino-3-phenyl-2-sulfanylidene-5-thiazolecarboxylic acid methyl ester		C11H10N2O2S2	InChI=1S/C11H10N2O2S2/c1-15-10(14)8-9(12)13(11(16)17-8)7-5-3-2-4-6-7/h2-6H,12H2,1H3	266.342	COC(=O)C1=C(N(C(=S)S1)C2=CC=CC=C2)N	TVSSQEDFFUGSOL-UHFFFAOYSA-N		chebi:33859		lincs	LSM-23722;	;formula	C11H10N2O2S2
chebi:69649				Lonijaposide K		493.46060	BSOLHSZWRMTETL-ZHXJFFNMSA-N	InChI=1S/C23H27NO11/c1-2-13-14(6-5-12-4-3-7-24(8-12)9-17(26)27)15(21(31)32)11-33-22(13)35-23-20(30)19(29)18(28)16(10-25)34-23/h2-8,11,13-14,16,18-20,22-23,25,28-30H,1,9-10H2,(H-,26,27,31,32)/b6-5+/t13-,14+,16-,18-,19+,20-,22+,23+/m1/s1	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\\C=C\\c2ccc[n+](CC(O)=O)c2)[C@H]1C=C)C([O-])=O	C23H27NO11				pmid	21942812;	;formula	C23H27NO11
chebi:111877				1-[(5R,6R,9S)-8-(cyclopentylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		MRCAHRJZOZLPQK-RNHFSVANSA-N	488.664	InChI=1S/C27H44N4O4/c1-6-13-28-27(33)29-22-11-12-23-24(14-22)35-18-20(3)31(16-21-9-7-8-10-21)15-19(2)25(34-5)17-30(4)26(23)32/h11-12,14,19-21,25H,6-10,13,15-18H2,1-5H3,(H2,28,29,33)/t19-,20+,25+/m1/s1	C27H44N4O4	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3CCCC3)C)OC)C		chebi:24995		lincs	LSM-23290;	;formula	C27H44N4O4
chebi:121723				N'-(4-chloro-2-methylphenyl)-4-methyl-5-thiadiazolecarbohydrazide		InChI=1S/C11H11ClN4OS/c1-6-5-8(12)3-4-9(6)14-15-11(17)10-7(2)13-16-18-10/h3-5,14H,1-2H3,(H,15,17)	CC1=C(C=CC(=C1)Cl)NNC(=O)C2=C(N=NS2)C	282.751	QUUVZAAUSMJIJD-UHFFFAOYSA-N	C11H11ClN4OS				lincs	LSM-33166;	;formula	C11H11ClN4OS
chebi:83899				N-docosanoyl-(3-O-sulfo-D-galactosyl)sphingosine(1-)		3-O-sulfo-D-galactosyl-N-(docosanoyl)-sphing-4-enine(1-)	863.25700	N-(docosanoyl)-(3-O-sulfo-D-galactosyl)-sphing-4-enine	(2S,3R,4E)-2-(docosanoylamino)-3-hydroxyoctadec-4-en-1-yl 3-O-sulfonato-D-galactopyranoside	C46H88NO11S	UAKYQMHTPLVMJD-UHCXOLDLSA-M	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	C22 galactosylceramide sulfate	InChI=1S/C46H89NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)38-56-46-44(52)45(58-59(53,54)55)43(51)41(37-48)57-46/h33,35,39-41,43-46,48-49,51-52H,3-32,34,36-38H2,1-2H3,(H,47,50)(H,53,54,55)/p-1/b35-33+/t39-,40+,41+,43-,44+,45-,46?/m0/s1		chebi:83875		formula	C46H88NO11S
chebi:71963				5-amino-5-deoxy-3-dehydroshikimic acid zwitterion		5-ammonio-5-deoxy-3-dehydroshikimate	(4S,5R)-5-azaniumyl-4-hydroxy-3-oxocyclohex-1-ene-1-carboxylate	[NH3+][C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O	171.15070	NTKDYXWKDJOXSZ-XINAWCOVSA-N	5-deoxy-5-amino-3-dehydroshikimate	C7H9NO4	InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1				formula	C7H9NO4
chebi:117343				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		471.590	C26H37N3O5	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	InChI=1S/C26H37N3O5/c30-16-23-26-21(14-19(33-23)15-24(31)27-8-11-29-9-2-1-3-10-29)20-13-18(6-7-22(20)34-26)28-25(32)12-17-4-5-17/h6-7,13,17,19,21,23,26,30H,1-5,8-12,14-16H2,(H,27,31)(H,28,32)/t19-,21+,23+,26-/m1/s1	OSBPWUGUGZAKLO-HMMJVGNDSA-N				lincs	LSM-28792;	;formula	C26H37N3O5
chebi:77096				1-palmitoyl-2-arachidonoyl-sn-glycerol		Diacylglycerol(36:4)	Diacylglycerol(16:0/20:4)	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycerol	Diacylglycerol(16:0/20:4n6)	DG(36:4)	Diacylglycerol(16:0/20:4omega6)	DG(16:0/20:4n6)	DG(16:0/20:4/0:0)	C39H68O5	DG(16:0/20:4(5Z,8Z,11Z,14Z)/0:0)	DAG(16:0/20:4n6)	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37,40H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3/b13-11-,18-17-,22-20-,28-26-/t37-/m0/s1	DAG(16:0/20:4)	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycerol	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol	DG(16:0/20:4)	1,2-DG 16:0/20:4(omega-6)	DAG(36:4)	YJEMDFYSDGNQNM-NDUZERMISA-N	(2S)-1-hydroxy-3-(palmitoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	(2S)-3-(hexadecanoyloxy)-1-hydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	616.95420	DAG(16:0/20:4omega6)	DG(16:0/20:4omega6)	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC		chebi:17815		hmdb	HMDB07112;	;reaxys	8603804;	;formula	C39H68O5;	;lipid_maps_instance	LMGL02010070
chebi:87644				victoria blue 4R(1+)		InChI=1S/C34H34N3/c1-35(2)27-19-15-25(16-20-27)34(26-17-21-28(22-18-26)36(3)4)32-23-24-33(31-14-10-9-13-30(31)32)37(5)29-11-7-6-8-12-29/h6-24H,1-5H3/q+1	484.65330	victoria blue 4R cation	RHBVMOPMEXFYAE-UHFFFAOYSA-N	C34H34N3	4-([4-(dimethylamino)phenyl]{4-[methyl(phenyl)amino]naphthalen-1-yl}methylidene)-N,N-dimethylcyclohexa-2,5-dien-1-iminium	CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(N(C)c2ccccc2)c2ccccc12				formula	C34H34N3
chebi:128692				(6S,7S,8S)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)C3=CN=CC=C3)CO)C4=CC=C(C=C4)C5=CC=CC=C5F	CSXAVIOBTDLUSY-AKFKNWHVSA-N	C25H22FN3O3	InChI=1S/C25H22FN3O3/c26-20-6-2-1-5-19(20)16-7-9-17(10-8-16)24-21-13-28(14-23(31)29(21)22(24)15-30)25(32)18-4-3-11-27-12-18/h1-12,21-22,24,30H,13-15H2/t21-,22-,24+/m1/s1	431.460				lincs	LSM-40246;	;formula	C25H22FN3O3
chebi:113006				N-[(4-bromo-5-methyl-2-furanyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide		458.328	InChI=1S/C17H20BrN3O5S/c1-11(17(22)20-19-10-15-9-16(18)12(2)26-15)21(27(4,23)24)13-5-7-14(25-3)8-6-13/h5-11H,1-4H3,(H,20,22)	QCQFERNMXWDZJF-UHFFFAOYSA-N	CC1=C(C=C(O1)C=NNC(=O)C(C)N(C2=CC=C(C=C2)OC)S(=O)(=O)C)Br	C17H20BrN3O5S				lincs	LSM-24416;	;formula	C17H20BrN3O5S
chebi:33522				hydrogentellurite		HTeO3(-)	hydroxidodioxidotellurate(1-)	HO3Te	SITVSCPRJNYAGV-UHFFFAOYSA-M	176.60614	[TeO2(OH)](-)	InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-1	[H]O[Te]([O-])=O				gmelin	323330;	;formula	HO3Te
chebi:123524				4-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[oxo-(propan-2-ylamino)methyl]amino]ethyl]-3-oxanyl]benzamide		InChI=1S/C19H28FN3O4/c1-12(2)22-19(26)21-10-9-15-7-8-16(17(11-24)27-15)23-18(25)13-3-5-14(20)6-4-13/h3-6,12,15-17,24H,7-11H2,1-2H3,(H,23,25)(H2,21,22,26)/t15-,16+,17-/m1/s1	CC(C)NC(=O)NCC[C@H]1CC[C@@H]([C@H](O1)CO)NC(=O)C2=CC=C(C=C2)F	ZZEIDMWSYAIZDJ-IXDOHACOSA-N	C19H28FN3O4	381.442				lincs	LSM-34966;	;formula	C19H28FN3O4
chebi:74184				N-pentadecanoyl-15-methylhexadecasphing-4-enine		C32H63NO3	CCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	ILUFXQCJKFRQPF-MQBRABDUSA-N	InChI=1S/C32H63NO3/c1-4-5-6-7-8-9-10-11-15-18-21-24-27-32(36)33-30(28-34)31(35)26-23-20-17-14-12-13-16-19-22-25-29(2)3/h23,26,29-31,34-35H,4-22,24-25,27-28H2,1-3H3,(H,33,36)/b26-23+/t30-,31+/m0/s1	509.84750	N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]pentadecanamide		chebi:70846		formula	C32H63NO3
chebi:55497				litreol		3-(10'Z-pentadecenyl)catechol	WXZPKABXYFJVLD-WAYWQWQTSA-N	C21H34O2	3-[(10Z)-pentadec-10-en-1-yl]benzene-1,2-diol	3-(Pentadec-10-enyl)catechol	InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h5-6,15,17-18,22-23H,2-4,7-14,16H2,1H3/b6-5-	(Z)-3-(10-Pentadecenyl)-1,2-benzenediol	318.49350	CCCC\\C=C/CCCCCCCCCc1cccc(O)c1O				cas	83532-37-0;	;reaxys	7816939;	;formula	C21H34O2;	;pmid	3703987	19007765	9831807
chebi:3384				Carapanaubine		C23H28N2O6	COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@@]4([C@@H]3C[C@H]12)C(=O)Nc1cc(OC)c(OC)cc41	428.479	QIZNWMMOECVGAP-GHTUMPRVSA-N	Carapanaubine	InChI=1S/C23H28N2O6/c1-12-14-10-25-6-5-23(20(25)7-13(14)15(11-31-12)21(26)30-4)16-8-18(28-2)19(29-3)9-17(16)24-22(23)27/h8-9,11-14,20H,5-7,10H2,1-4H3,(H,24,27)/t12-,13-,14-,20-,23+/m0/s1				cas	1255-02-3;	;kegg	C09106;	;knapsack	C00001703;	;formula	C23H28N2O6
chebi:68037				12-epi-19-O-methylscalarin		CO[C@@H]1OC(=O)C2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@]3(C)[C@@H]12	458.63010	UZTVCYOWDJHTOU-QLFGBWBRSA-N	InChI=1S/C28H42O5/c1-16(29)32-21-15-20-26(4)13-8-12-25(2,3)18(26)11-14-27(20,5)19-10-9-17-22(28(19,21)6)24(31-7)33-23(17)30/h9,18-22,24H,8,10-15H2,1-7H3/t18-,19-,20+,21+,22+,24+,26-,27-,28+/m0/s1	C28H42O5	(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-methoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-13-yl acetate		chebi:37581	chebi:47622		pmid	21341710;	;formula	C28H42O5;	;reaxys	15815955
chebi:31791				Mabuterol hydrochloride		Mabuterol hydrochloride	C13H19ClF3N2O.Cl				cas	54240-36-7;	;kegg	D01589;	;formula	C13H19ClF3N2O.Cl
chebi:62325				2-amino-2-deoxy-D-mannopyranose		2-amino-2-deoxymannopyranose	MSWZFWKMSRAUBD-CBPJZXOFSA-N	N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O	2-Amino-2-deoxy-D-mannose	C6H13NO5	2-amino-2-deoxy-D-mannopyranose	179.17110	InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1	D-Mannosamine				kegg	C03570;	;formula	C6H13NO5;	;cas	14307-02-9;	;metacyc	D-Mannosamines;	;pmid	11733018	7504304	20045674	15675802;	;reaxys	2042266
chebi:40432				5,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine		InChI=1S/C24H25N5O/c1-3-7-18(8-4-1)20-21-23(26-13-16-29-14-11-25-12-15-29)27-17-28-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17,25H,11-16H2,(H,26,27,28)	5,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine	C24H25N5O	399.48840	C1CN(CCN1)CCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12	PTILEOLOGGMFCS-UHFFFAOYSA-N	5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE				drugbank	DB07297;	;pdbechem	979;	;formula	C24H25N5O
chebi:55414				N-acylhomoserine		C5H8NO4R	146.12130	N-acylhomoserines	N-alkanoylhomoserine	OCCC(NC([*])=O)C(O)=O		chebi:51569		formula	C5H8NO4R
chebi:128281				1-[(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(4-morpholinyl)ethanone		FVZAMJIWWLWJHV-DKSSEZFCSA-N	CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)Br)C(=O)CN4CCOCC4)CO	424.332	InChI=1S/C19H26BrN3O3/c1-21-16-3-2-13(20)10-15(16)19-14(17(21)12-24)4-5-23(19)18(25)11-22-6-8-26-9-7-22/h2-3,10,14,17,19,24H,4-9,11-12H2,1H3/t14-,17+,19-/m1/s1	C19H26BrN3O3				lincs	LSM-39836;	;formula	C19H26BrN3O3
chebi:117090				2-[[2-[(4,5-dimethoxy-2-nitrophenyl)-oxomethoxy]-1-oxoethyl]amino]-4-(2-methylpropyl)-3-thiophenecarboxylic acid ethyl ester		C22H26N2O9S	494.517	InChI=1S/C22H26N2O9S/c1-6-32-22(27)19-13(7-12(2)3)11-34-20(19)23-18(25)10-33-21(26)14-8-16(30-4)17(31-5)9-15(14)24(28)29/h8-9,11-12H,6-7,10H2,1-5H3,(H,23,25)	CCOC(=O)C1=C(SC=C1CC(C)C)NC(=O)COC(=O)C2=CC(=C(C=C2[N+](=O)[O-])OC)OC	NOVKXHLIJDTQLK-UHFFFAOYSA-N		chebi:25553		lincs	LSM-28537;	;formula	C22H26N2O9S
chebi:94043				N-(3-anilino-2-quinoxalinyl)-4-ethoxybenzenesulfonamide		420.486	WKILGRVMIUOPAT-UHFFFAOYSA-N	InChI=1S/C22H20N4O3S/c1-2-29-17-12-14-18(15-13-17)30(27,28)26-22-21(23-16-8-4-3-5-9-16)24-19-10-6-7-11-20(19)25-22/h3-15H,2H2,1H3,(H,23,24)(H,25,26)	C22H20N4O3S	CCOC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NC4=CC=CC=C4				lincs	LSM-4641;	;formula	C22H20N4O3S
chebi:91591				N,N-dimethyl-3-phenyl-3-(2-pyridinyl)-1-propanamine		InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3	C16H20N2	240.344	IJHNSHDBIRRJRN-UHFFFAOYSA-N	CN(C)CCC(C1=CC=CC=C1)C2=CC=CC=N2				lincs	LSM-1397;	;formula	C16H20N2
chebi:84892				ethyl (4Z,7Z,10Z,13Z,16Z)-henicosapentaenoate		CCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(=O)OCC	InChI=1S/C23H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-4-2/h7-8,10-11,13-14,16-17,19-20H,3-6,9,12,15,18,21-22H2,1-2H3/b8-7-,11-10-,14-13-,17-16-,20-19-	344.53070	C23H36O2	ethyl (4Z,7Z,10Z,13Z,16Z)-henicosa-4,7,10,13,16-pentaenoate	NXNVLKOGEJVPNT-NEUKSRIFSA-N		chebi:13209		formula	C23H36O2
chebi:81879				beta-Rhodomycin		InChI=1S/C28H33NO10/c1-5-28(37)10-15(39-16-9-13(29(3)4)22(31)11(2)38-16)18-21(27(28)36)26(35)19-20(25(18)34)24(33)17-12(23(19)32)7-6-8-14(17)30/h6-8,11,13,15-16,22,27,30-31,34-37H,5,9-10H2,1-4H3/t11-,13-,15-,16-,22+,27+,28+/m0/s1	C28H33NO10	Rhodomycin B	HINUXGZHCXYZMB-DJNFHWKQSA-N	CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1O	543.56230				cas	1404-52-0;	;kegg	C18642;	;formula	C28H33NO10
chebi:129187				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		HPXQJKADXJMKNX-UTKFAANNSA-N	C35H38N4O4	578.702	InChI=1S/C35H38N4O4/c1-24-20-39(25(2)23-40)35(42)31-19-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)43-33(24)22-38(3)21-26-9-11-28(12-10-26)27-7-5-4-6-8-27/h4-19,24-25,33,40H,20-23H2,1-3H3,(H,37,41)/t24-,25-,33+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO				lincs	LSM-40738;	;formula	C35H38N4O4
chebi:81474				N-Acetyl-alpha-D-hexosamine 1-phosphate		C8H16NO9P	FZLJPEPAYPUMMR-YVKWHVBHSA-N	InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5?,6?,7?,8-/m1/s1	CC(=O)NC1C(O)C(O)[C@@H](CO)O[C@@H]1OP(O)(O)=O	301.18770				kegg	C18055;	;formula	C8H16NO9P
chebi:111501				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-thiophenesulfonamide		AATIEZKZMFDISZ-DPOKWSEZSA-N	612.591	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CS3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	InChI=1S/C27H31Cl2N3O5S2/c1-17-13-32(18(2)16-33)27(34)21-12-20(30-39(35,36)26-5-4-10-38-26)7-9-24(21)37-25(17)15-31(3)14-19-6-8-22(28)23(29)11-19/h4-12,17-18,25,30,33H,13-16H2,1-3H3/t17-,18-,25+/m0/s1	C27H31Cl2N3O5S2		chebi:35358		lincs	LSM-22957;	;formula	C27H31Cl2N3O5S2
chebi:17544		chebi:13363	chebi:5589	chebi:40961	chebi:22863		hydrogencarbonate		hydrogencarbonate	BICARBONATE ION	BVKZGUZCCUSVTD-UHFFFAOYSA-M	InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1	OC([O-])=O	hydrogentrioxocarbonate(1-)	61.01684	HCO3(-)	hydrogentrioxocarbonate(IV)	[CO2(OH)](-)	hydrogencarbonate(1-)	hydroxidodioxidocarbonate(1-)	CHO3	hydrogen(trioxidocarbonate)(1-)	Acid carbonate	Hydrogencarbonate	HCO3-	Bicarbonate				cas	71-52-3;	;pdbechem	BCT;	;kegg	C00288;	;hmdb	HMDB00595;	;formula	CHO3;	;gmelin	49249;	;beilstein	3903504
chebi:19960				3-amino-3-(4-hydroxyphenyl)propanoate		3-amino-3-(4-hydroxyphenyl)propanoate anion	NC(CC([O-])=O)c1ccc(O)cc1	3-amino-3-(4-hydroxyphenyl)propionate(1-)	JYPHNHPXFNEZBR-UHFFFAOYSA-M	3-amino-3-(4-hydroxyphenyl)propanoate	3-amino-3-(4-hydroxyphenyl)propanoate(1-)	C9H10NO3	3-amino-3-(4-hydroxyphenyl)propionate	3-amino-3-(4-hydroxyphenyl)propionate anion	180.18060	InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1		chebi:49095		metacyc	CPD-232;	;formula	C9H10NO3
chebi:85935				(3S)-isoflavanone		InChI=1S/C15H12O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-9,13H,10H2/t13-/m1/s1	(3S)-3-phenyl-2,3-dihydro-4H-1-benzopyran-4-one	C15H12O2	RTRZOHKLISMNRD-CYBMUJFWSA-N	O=C1[C@H](COc2ccccc12)c1ccccc1	224.25460		chebi:27945		reaxys	23579349;	;formula	C15H12O2
chebi:103036				N-[(2R,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-chlorobenzamide		C25H25ClF3N3O5	KEGRQPVLAXHQPZ-VMRPVKRXSA-N	539.932	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4Cl)CC(=O)NCC(F)(F)F	InChI=1S/C25H25ClF3N3O5/c1-32-19-8-7-15(11-22(33)30-13-25(27,28)29)37-21(19)12-36-20-9-6-14(10-17(20)24(32)35)31-23(34)16-4-2-3-5-18(16)26/h2-6,9-10,15,19,21H,7-8,11-13H2,1H3,(H,30,33)(H,31,34)/t15-,19-,21+/m1/s1				lincs	LSM-14382;	;formula	C25H25ClF3N3O5
chebi:6597				lycopodine		247.37584	BCZFSDNVXODRAJ-JTTNIQEDSA-N	C16H25NO	(15R)-15-methyllycopodan-5-one	[H][C@@]12CCCN3CCC[C@]4([H])C(=O)C[C@@H]1C[C@@H](C)C[C@]234	InChI=1S/C16H25NO/c1-11-8-12-9-15(18)14-5-3-7-17-6-2-4-13(12)16(14,17)10-11/h11-14H,2-10H2,1H3/t11-,12+,13-,14-,16-/m1/s1	Lycopodine				cas	466-61-5;	;beilstein	14682;	;kegg	C09883;	;knapsack	C00001948;	;formula	C16H25NO
chebi:128229				[(3aR,4R,9bR)-8-(2-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		C24H22F2N2O3S	InChI=1S/C24H22F2N2O3S/c25-19-6-2-1-5-16(19)15-9-10-21-18(13-15)24-17(22(14-29)27-21)11-12-28(24)32(30,31)23-8-4-3-7-20(23)26/h1-10,13,17,22,24,27,29H,11-12,14H2/t17-,22+,24-/m1/s1	C1CN([C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC=CC=C4F)CO)S(=O)(=O)C5=CC=CC=C5F	GIZIALDZCCRAES-OUPRXKBMSA-N	456.507				lincs	LSM-39784;	;formula	C24H22F2N2O3S
chebi:82080				Fluotrimazole		C22H16F3N3	LXMQMMSGERCRSU-UHFFFAOYSA-N	FC(F)(F)c1cccc(c1)C(c1ccccc1)(c1ccccc1)n1cncn1	379.37770	InChI=1S/C22H16F3N3/c23-22(24,25)20-13-7-12-19(14-20)21(28-16-26-15-27-28,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16H				cas	31251-03-3;	;kegg	C18939;	;formula	C22H16F3N3
chebi:126943				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide		553.738	HTMJKWITGYZJOG-ZSTWQFLISA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CNC	C26H39N3O6S2	InChI=1S/C26H39N3O6S2/c1-18-16-29(19(2)17-30)26(31)22-14-21(28-37(32,33)25-9-7-13-36-25)10-11-23(22)35-20(3)8-5-6-12-34-24(18)15-27-4/h7,9-11,13-14,18-20,24,27-28,30H,5-6,8,12,15-17H2,1-4H3/t18-,19+,20-,24+/m1/s1		chebi:24995		lincs	LSM-38506;	;formula	C26H39N3O6S2
chebi:31381				Cefteram pivoxil		T 2588	Cefteram pivoxil	Tomiron (TN)	C22H27N9O7S2				cas	82547-81-7;	;kegg	D01686;	;formula	C22H27N9O7S2
chebi:61240				beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	1251.54350	C67H112O17P2	beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl 3-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl] dihydrogen diphosphate	InChI=1S/C67H112O17P2/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-79-85(75,76)84-86(77,78)83-67-64(74)62(72)65(59(46-69)81-67)82-66-63(73)61(71)60(70)58(45-68)80-66/h23,25,27,29,31,33,35,37,39,41,43,58-74H,13-22,24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60-,61+,62-,63-,64-,65-,66+,67-/m1/s1	beta-D-Glcp-(1->4)-alpha-D-Glcp-1-diphospho-ditrans,polycis-undecaprenol	HHYLATBINJGPSB-DJAXFCFISA-N		chebi:26186		pmid	10485283	11001941	8759843	1087284;	;formula	C67H112O17P2
chebi:37696				carbohydrate acid ester		carbohydrate acid esters		chebi:33308	chebi:63436		formula	
chebi:48649		chebi:6306	chebi:48644		L-sorbopyranose		L-xylo-Hexulose	L-Sorbose	LKDRXBCSQODPBY-AMVSKUEXSA-N	InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1	OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O	180.15588	C6H12O6	L-sorbopyranose		chebi:17266	chebi:48679		beilstein	2689728;	;kegg	C00247;	;gmelin	218565;	;formula	180.15588	C6H12O6
chebi:48946				2-methylbutyrate		C5H9O2	2-methylbutanoate	WLAMNBDJUVNPJU-UHFFFAOYSA-M	101.12376	CCC(C)C([O-])=O	InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1		chebi:58951	chebi:58956		beilstein	4127269;	;formula	C5H9O2
chebi:74450				N-(15Z)-tetracosenoylsphingosine		C42H81NO3	648.09740	N-nervonylsphingosine	N-(15-cis)-tetracosenoylsphingosine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC	VJSBNBBOSZJDKB-KPEYJIHVSA-N	InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17-,37-35+/t40-,41+/m0/s1	C24:1 Cer	N-(15Z-tetracosenoyl)ceramide	Ceramide (d18:1/24:1(15Z))	N-(15Z-tetracosenoyl)sphing-4-enine	Cer(d18:1/24:1(15Z))		chebi:74457		cas	104404-17-3;	;hmdb	HMDB04953;	;reaxys	7396441;	;formula	C42H81NO3;	;lipid_maps_instance	LMSP02010009
chebi:66353				venturamide A		CC(C)[C@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)c2nc(oc2C)[C@@H](C)NC(=O)c2csc1n2	488.58300	OJMSNONHTSXZKM-GPCCPHFNSA-N	C21H24N6O4S2	InChI=1S/C21H24N6O4S2/c1-8(2)14-21-25-12(7-33-21)16(28)22-9(3)19-27-15(11(5)31-19)18(30)23-10(4)20-24-13(6-32-20)17(29)26-14/h6-10,14H,1-5H3,(H,22,28)(H,23,30)(H,26,29)/t9-,10-,14-/m1/s1	(4R,11R,18R)-4,7,11-trimethyl-18-(propan-2-yl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1(5,8).1(12,15)]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione		chebi:24613		reaxys	8735484;	;formula	C21H24N6O4S2;	;pmid	17328572
chebi:75650				5-(2-methoxy-2-oxoethyl)uridine 5'-monophosphate		5-(2-methoxy-2-oxoethyl)-UMP	InChI=1S/C12H17N2O11P/c1-23-7(15)2-5-3-14(12(19)13-10(5)18)11-9(17)8(16)6(25-11)4-24-26(20,21)22/h3,6,8-9,11,16-17H,2,4H2,1H3,(H,13,18,19)(H2,20,21,22)/t6-,8-,9-,11-/m1/s1	5-(2-methoxy-2-oxoethyl)uridine 5'-(dihydrogen phosphate)	C12H17N2O11P	XSGNNPARNNTNEC-PNHWDRBUSA-N	COC(=O)Cc1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	396.24390		chebi:25248	chebi:27232		formula	C12H17N2O11P
chebi:34967				SR 141716		Rimonabant	JZCPYUJPEARBJL-UHFFFAOYSA-N	463.788	InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)	C22H21Cl3N4O	SR 141716	Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1				cas	168273-06-1;	;lincs	LSM-36994;	;kegg	D05731	C14319;	;formula	C22H21Cl3N4O
chebi:117328				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		COC(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F	C23H23F3N2O6	InChI=1S/C23H23F3N2O6/c1-32-20(30)10-15-9-17-16-8-14(6-7-18(16)34-21(17)19(11-29)33-15)28-22(31)27-13-4-2-12(3-5-13)23(24,25)26/h2-8,15,17,19,21,29H,9-11H2,1H3,(H2,27,28,31)/t15-,17-,19+,21+/m1/s1	480.435	MSQUSFAFSKSPPL-DOSUHQCWSA-N				lincs	LSM-28777;	;formula	C23H23F3N2O6
chebi:125921				LSM-37488		CN1CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC	KLTTUROVXNDFDZ-HOJAQTOUSA-N	C23H31N3O5	429.510	InChI=1S/C23H31N3O5/c1-25-13-11-17-9-10-19(29-3)20(31-17)15-30-22-16(14-24)6-4-7-18(22)23(28)26(2)12-5-8-21(25)27/h4,6-7,17,19-20H,5,8-13,15H2,1-3H3/t17-,19+,20+/m1/s1		chebi:24995		lincs	LSM-37488;	;formula	C23H31N3O5
chebi:96653				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3=CC=NC=C3)N=N2)[C@@H](C)CO	444.528	InChI=1S/C22H32N6O4/c1-16-11-28(17(2)14-29)21(30)5-4-10-27-12-19(24-25-27)15-32-20(16)13-26(3)22(31)18-6-8-23-9-7-18/h6-9,12,16-17,20,29H,4-5,10-11,13-15H2,1-3H3/t16-,17-,20-/m0/s1	NSEOCVGIAYKUAZ-ZWOKBUDYSA-N	C22H32N6O4		chebi:24995		lincs	LSM-8032;	;formula	C22H32N6O4
chebi:27375		chebi:46447	chebi:27287	chebi:9983		vincaleukoblastine		C46H58N4O9	InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1	vincaleukoblastine	(2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE	JXLYSJRDGCGARV-XQKSVPLYSA-N	810.97410	[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2CN(CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC	VLB	Vinblastine		chebi:25248	chebi:47622	chebi:26878		cas	865-21-4;	;pdbechem	VLB;	;kegg	D08675	C07201;	;formula	C46H58N4O9;	;beilstein	4779207;	;drugbank	DB00570;	;knapsack	C00001781
chebi:73297				SCH 23390		7-chloro-3-methyl-1-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol	287.78400	CN1CCc2cc(Cl)c(O)cc2C(C1)c1ccccc1	8-chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol	GOTMKOSCLKVOGG-UHFFFAOYSA-N	C17H18ClNO	InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3				wikipedia	SCH_23390;	;pmid	21864553	23597562	23123352	23320810	21242715;	;formula	C17H18ClNO;	;reaxys	4323128
chebi:129782				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide		C1C[C@H]2[C@@H](COC[C@H](CN2CC3=CC=C(C=C3)C(F)(F)F)O)O[C@@H]1CC(=O)NCCC4=CC=CC=C4	XXGNHNVGQFEGME-OJJQZRKESA-N	C27H33F3N2O4	506.558	InChI=1S/C27H33F3N2O4/c28-27(29,30)21-8-6-20(7-9-21)15-32-16-22(33)17-35-18-25-24(32)11-10-23(36-25)14-26(34)31-13-12-19-4-2-1-3-5-19/h1-9,22-25,33H,10-18H2,(H,31,34)/t22-,23-,24-,25+/m0/s1				lincs	LSM-41333;	;formula	C27H33F3N2O4
chebi:367163		chebi:589942	chebi:39487		darunavir		(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate	TMC114	(3R,3aS,6aR)-tetrahydro-2H-furo[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate	C27H37N3O7S	{(1S,2R)-3-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid (3R,3aS,6aR)-(hexahydro-furo[2,3-b]furan-3-yl) ester	CJBJHOAVZSMMDJ-HEXNFIEUSA-N	darunavirum	Darunavir	547.66400	darunavir	[H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1	(3R,3aS,6aR)-tetrahydro-2H-furo[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-neopentylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate	(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE	InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-((1S,2R)-1-benzyl-2-hydroxy-3-(N(1)-isobutylsulfanilamido)propyl)carbamate	N-((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-benzylpropyl)((1S,2R,5R)-4,6-dioxabicyclo(3.3.0)oct-2-yloxy)carboxamide	[(S)-3-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-2-hydroxy-1-((R)-phenylmethyl)-propyl]-carbamic acid (3R,3aS,6aR)-(hexahydro-furo[2,3-b]furan-3-yl) ester		chebi:35358	chebi:23003		wikipedia	Darunavir;	;beilstein	7960555;	;pdbechem	017;	;kegg	D03656;	;formula	C27H37N3O7S	547.66400;	;cas	206361-99-1;	;drugbank	DB01264;	;pmid	16480273	15771427	25017682;	;reaxys	7960555
chebi:112125				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		483.604	XOGLRDBIQQOPTC-GLDPYIMESA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C	C26H37N5O4	InChI=1S/C26H37N5O4/c1-6-7-25(32)29-21-8-9-23-22(10-21)26(33)30(4)15-24(34-5)18(2)13-31(19(3)16-35-23)14-20-11-27-17-28-12-20/h8-12,17-19,24H,6-7,13-16H2,1-5H3,(H,29,32)/t18-,19+,24-/m0/s1		chebi:24995		lincs	LSM-23537;	;formula	C26H37N5O4
chebi:121221				N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide		COC1=CC=C(C=C1)C(=O)NC2=NN=C(S2)CC3=CC(=C(C=C3)OC)OC	C19H19N3O4S	GILRLYPSLDSUMR-UHFFFAOYSA-N	InChI=1S/C19H19N3O4S/c1-24-14-7-5-13(6-8-14)18(23)20-19-22-21-17(27-19)11-12-4-9-15(25-2)16(10-12)26-3/h4-10H,11H2,1-3H3,(H,20,22,23)	385.439		chebi:51681		lincs	LSM-32664;	;formula	C19H19N3O4S
chebi:38699				sodium fluoroacetate		C2H2FNaO2	sodium monofluoroacetate	fluoroacetic acid sodium salt	InChI=1S/C2H3FO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1	Natriumfluoracetat	100.02425	Sodium monofluoroacetate	[Na+].[O-]C(=O)CF	JGFYQVQAXANWJU-UHFFFAOYSA-M	sodium fluoroacetate				cas	62-74-8;	;beilstein	3915223;	;kegg	C18588;	;gmelin	470376;	;formula	C2H2FNaO2
chebi:86455				optochin		340.45920	CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4CC)c2c1	Hydrocupreine ethyl ether	InChI=1S/C21H28N2O2/c1-3-14-13-23-10-8-15(14)11-20(23)21(24)17-7-9-22-19-6-5-16(25-4-2)12-18(17)19/h5-7,9,12,14-15,20-21,24H,3-4,8,10-11,13H2,1-2H3/t14-,15-,20-,21+/m0/s1	SUWZHLCNFQWNPE-LATRNWQMSA-N	C21H28N2O2	Ethylhydrocupreine	Optoquine	(8alpha,9R)-6'-ethoxy-10,11-dihydrocinchonan-9-ol		chebi:35618		cas	522-60-1;	;wikipedia	Optochin;	;pmid	11474432	25543170;	;formula	C21H28N2O2;	;reaxys	92227
chebi:66616				nepalensinol D		Oc1ccc(cc1)[C@H]1O[C@@H]([C@@H]([C@@H]1c1cc(O)cc(O)c1)c1cc2[C@H]([C@@H](Oc2cc1O)c1ccc(O)cc1)c1cc(O)cc(O)c1)c1ccc(O)cc1	C42H34O10	MYLPJMHAHFPCII-HQOKTICZSA-N	698.71340	InChI=1S/C42H34O10/c43-26-7-1-21(2-8-26)40-37(24-13-29(46)17-30(47)14-24)34-19-33(35(50)20-36(34)51-40)39-38(25-15-31(48)18-32(49)16-25)41(22-3-9-27(44)10-4-22)52-42(39)23-5-11-28(45)12-6-23/h1-20,37-50H/t37-,38+,39-,40+,41-,42-/m1/s1	5-[(2R,3R)-5-[(2S,3S,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)tetrahydrofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol				pmid	16508191;	;formula	C42H34O10;	;reaxys	10413768
chebi:46853				piperazinecarboxamide		piperazinecarboxamides		chebi:29347		formula	
chebi:126951				[(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		456.507	C1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=CC=C4F)CO)S(=O)(=O)C5=CC=CC=C5F	GIZIALDZCCRAES-YJGRUCBDSA-N	InChI=1S/C24H22F2N2O3S/c25-19-6-2-1-5-16(19)15-9-10-21-18(13-15)24-17(22(14-29)27-21)11-12-28(24)32(30,31)23-8-4-3-7-20(23)26/h1-10,13,17,22,24,27,29H,11-12,14H2/t17-,22+,24-/m0/s1	C24H22F2N2O3S				lincs	LSM-38514;	;formula	C24H22F2N2O3S
chebi:31107				3-amino-4,7-dihydroxycoumarin		QVNNPTBCHMRANE-UHFFFAOYSA-N	Nc1c(O)c2ccc(O)cc2oc1=O	3-Amino-4,7-dihydroxycoumarin	C9H7NO4	InChI=1S/C9H7NO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H,10H2	193.15620				kegg	C12468;	;reaxys	1075671;	;formula	C9H7NO4;	;pmid	16274243
chebi:104806				1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C30H44N4O6	556.695	InChI=1S/C30H44N4O6/c1-20-18-34(21(2)19-35)29(36)26-16-24(33-30(37)32-23-9-12-25(38-5)13-10-23)11-14-27(26)40-22(3)8-6-7-15-39-28(20)17-31-4/h9-14,16,20-22,28,31,35H,6-8,15,17-19H2,1-5H3,(H2,32,33,37)/t20-,21-,22+,28-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC	QZYXNEJVPTWBHC-SITKICAQSA-N		chebi:24995		lincs	LSM-16169;	;formula	C30H44N4O6
chebi:79957				17beta-Hydroxy-17-methyl-5alpha-androst-9(11)-en-3-one		XYSMGHMDSVPTRB-JXCDLVPQSA-N	C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)C3=CC[C@]12C	302.45100	InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h7,13,15,17,22H,4-6,8-12H2,1-3H3/t13-,15+,17-,18-,19-,20-/m0/s1	C20H30O2				kegg	C15460;	;formula	C20H30O2
chebi:28723		chebi:21032	chebi:4190		D-glycero-D-manno-heptose 7-phosphate		7-O-phosphono-D-glycero-D-manno-heptose	290.16176	D-glycero-D-manno-Heptose 7-phosphate	[H][C@@]1(OC(O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O	SDADNVAZGVDAIM-NNPWBXLPSA-N	D-glycero-D-manno-heptose 7-(dihydrogen phosphate)	InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7?/m1/s1	C7H15O10P				beilstein	10187566;	;pdbechem	M7P;	;kegg	C07836;	;knapsack	C00019574;	;formula	C7H15O10P
chebi:119300				LSM-30749		LYNAFNWAMBCYIK-JXQFQVJHSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC)C4=CC=CC=C4N2C)[C@@H](C)CO	493.596	InChI=1S/C28H35N3O5/c1-18-14-31(19(2)16-32)27(33)26-25(22-12-8-9-13-23(22)30(26)4)21-11-7-6-10-20(21)17-36-24(18)15-29(3)28(34)35-5/h6-13,18-19,24,32H,14-17H2,1-5H3/t18-,19-,24-/m0/s1	C28H35N3O5		chebi:46867		lincs	LSM-30749;	;formula	C28H35N3O5
chebi:112642				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-2-naphthalenesulfonamide		QVHCTLOUCAXGOY-ZYLNGJIFSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC4=CC=CC=C4C=C3)N=N2)[C@@H](C)CO	C26H35N5O5S	529.654	InChI=1S/C26H35N5O5S/c1-19-14-31(20(2)17-32)26(33)9-6-12-30-15-23(27-28-30)18-36-25(19)16-29(3)37(34,35)24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13,15,19-20,25,32H,6,9,12,14,16-18H2,1-3H3/t19-,20-,25+/m0/s1				lincs	LSM-24052;	;formula	C26H35N5O5S
chebi:86833				lignin cw compound-3019		COC=1C=C(C=CC1O)C(C(CO)OC2=CC=C(C=C2)/C=C/C(=O)OC)OC3=CC=C(C=C3)/C=C/C(=O)OC	VNXRUOWLRBYXPP-GONBZBRSSA-N	InChI=1S/C30H30O9/c1-35-26-18-22(10-15-25(26)32)30(39-24-13-6-21(7-14-24)9-17-29(34)37-3)27(19-31)38-23-11-4-20(5-12-23)8-16-28(33)36-2/h4-18,27,30-32H,19H2,1-3H3/b16-8+,17-9+	C30H30O9	534.18898254		chebi:36087		formula	C30H30O9
chebi:122332				N-[2-[(2S,5R,6S)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyridin-4-ylacetamide		C1C[C@H]([C@H](O[C@@H]1CCNC(=O)CC2=CC=NC=C2)CO)NS(=O)(=O)C3=CC=CC=C3Cl	InChI=1S/C21H26ClN3O5S/c22-17-3-1-2-4-20(17)31(28,29)25-18-6-5-16(30-19(18)14-26)9-12-24-21(27)13-15-7-10-23-11-8-15/h1-4,7-8,10-11,16,18-19,25-26H,5-6,9,12-14H2,(H,24,27)/t16-,18+,19+/m0/s1	TUNGNDZZYYVKEI-QXAKKESOSA-N	C21H26ClN3O5S	467.968				lincs	LSM-33775;	;formula	C21H26ClN3O5S
chebi:101683				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(1-methyl-4-imidazolyl)sulfonyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide		InChI=1S/C22H29FN4O6S/c1-26-11-22(25-14-26)34(30,31)27-10-17(28)12-32-13-20-19(27)6-5-18(33-20)8-21(29)24-9-15-3-2-4-16(23)7-15/h2-4,7,11,14,17-20,28H,5-6,8-10,12-13H2,1H3,(H,24,29)/t17-,18+,19+,20-/m1/s1	496.554	CN1C=C(N=C1)S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)NCC4=CC(=CC=C4)F)O	PSOMVEOYXZFBLO-FUMNGEBKSA-N	C22H29FN4O6S				lincs	LSM-13046;	;formula	C22H29FN4O6S
chebi:131321				1-[(1R,2aS,8bS)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-methoxyethanone		IUTSGSRNULSIQV-IPYPFGDCSA-N	C15H20N2O3	276.331	CN1C[C@@H]2[C@@H]([C@@H](N2C(=O)COC)CO)C3=CC=CC=C31	InChI=1S/C15H20N2O3/c1-16-7-12-15(10-5-3-4-6-11(10)16)13(8-18)17(12)14(19)9-20-2/h3-6,12-13,15,18H,7-9H2,1-2H3/t12-,13+,15+/m1/s1				lincs	LSM-40322;	;formula	C15H20N2O3
chebi:92487				N-[2-[1-[2-(2,5-difluorophenoxy)ethyl]-2-benzimidazolyl]ethyl]cyclohexanecarboxamide		427.488	CITLXYFJDVTSRT-UHFFFAOYSA-N	C1CCC(CC1)C(=O)NCCC2=NC3=CC=CC=C3N2CCOC4=C(C=CC(=C4)F)F	InChI=1S/C24H27F2N3O2/c25-18-10-11-19(26)22(16-18)31-15-14-29-21-9-5-4-8-20(21)28-23(29)12-13-27-24(30)17-6-2-1-3-7-17/h4-5,8-11,16-17H,1-3,6-7,12-15H2,(H,27,30)	C24H27F2N3O2				lincs	LSM-2610;	;formula	C24H27F2N3O2
chebi:25351				mevalonic acid		RS-Mevalonic acid	3,5-dihydroxy-3-methylpentanoic acid	MVA	InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)	DL-Mevalonic acid	CC(O)(CCO)CC(O)=O	C6H12O4	KJTLQQUUPVSXIM-UHFFFAOYSA-N	148.15708		chebi:35972		beilstein	1722595;	;hmdb	HMDB00227;	;reaxys	1722595;	;formula	C6H12O4;	;pmid	22770225
chebi:110526				2-[(1S,3R,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C25H29N3O5	451.516	InChI=1S/C25H29N3O5/c29-14-22-24-20(11-18(32-22)12-23(30)26-13-15-6-7-15)19-10-17(8-9-21(19)33-24)28-25(31)27-16-4-2-1-3-5-16/h1-5,8-10,15,18,20,22,24,29H,6-7,11-14H2,(H,26,30)(H2,27,28,31)/t18-,20+,22+,24-/m1/s1	C1CC1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5	TUZKBHQBMODFEV-HJBWUJCXSA-N				lincs	LSM-21973;	;formula	C25H29N3O5
chebi:28734		chebi:24188	chebi:10559		oxaloacetamide		gamma-aminooxaloacetate	gamma-Aminooxaloacetate	C4H5NO4	oxaloacetamide	Oxaloacetamide		chebi:23690		kegg	C03443;	;formula	C4H5NO4
chebi:68561				N-acetyltyrosine		N-acetyltyrosine	N-acetyl-4-hydroxyphenylalanine	C11H13NO4	CC(=O)NC(Cc1ccc(O)cc1)C(O)=O	2-(acetylamino)-3-(4-hydroxyphenyl)propanoic acid	CAHKINHBCWCHCF-UHFFFAOYSA-N	223.22520	N-acetyl-DL-tyrosine	InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)		chebi:21575		hmdb	HMDB00866;	;reaxys	3206104;	;formula	C11H13NO4;	;pmid	22770225
chebi:78258		chebi:7796		oryzalexin A		QOWLIQGNZBOQNG-JECYIRHJSA-N	(3alpha,5beta,9beta,10alpha)-3-hydroxypimara-8(14),15-dien-7-one	302.45100	C20H30O2	3alpha,7-oxo-ent-sandaracopimaradiene	CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3C(=O)C[C@H]12	InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16-17,22H,1,7-11H2,2-5H3/t14-,16-,17-,19-,20+/m1/s1	3alpha-ent-sandaracopimaradien-7-one				kegg	C09148;	;formula	C20H30O2;	;cas	85394-31-6;	;metacyc	CPD-7093;	;knapsack	C00003461;	;reaxys	5285581
chebi:92635				2-phenyl-5-(trifluoromethyl)-1,2-benzothiazol-3-one		295.281	C1=CC=C(C=C1)N2C(=O)C3=C(S2)C=CC(=C3)C(F)(F)F	SVRPCKORFHWVIP-UHFFFAOYSA-N	C14H8F3NOS	InChI=1S/C14H8F3NOS/c15-14(16,17)9-6-7-12-11(8-9)13(19)18(20-12)10-4-2-1-3-5-10/h1-8H				lincs	LSM-2794;	;formula	C14H8F3NOS
chebi:132440				methylenetetrahydromethanopterin		C1(C2=C(N=C(N1)N)NCC([N+]2=C)CN)=O	209.115	InChI=1S/C8H12N6O/c1-14-4(2-9)3-11-6-5(14)7(15)13-8(10)12-6/h4H,1-3,9H2,(H3-,10,11,12,13,15)/p+1	SBBRCICYNAOFFG-UHFFFAOYSA-O	C8H13N6O				pmid	25002541;	;formula	C8H13N6O
chebi:67407				Gusanlungionoside D		InChI=1S/C25H42O11/c1-11-8-14(27)9-25(4,5)15(11)7-6-12(2)33-24-22(20(31)18(29)16(10-26)35-24)36-23-21(32)19(30)17(28)13(3)34-23/h8,12-13,15-24,26,28-32H,6-7,9-10H2,1-5H3/t12-,13+,15+,16-,17+,18-,19-,20+,21-,22-,23+,24-/m1/s1	C25H42O11	[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](C)CC[C@@]1([H])C(C)=CC(=O)CC1(C)C	518.59440	ZUTSCUCRFVUYIA-JLMNZIKLSA-N	(6R,9R)-9-hydroxymegastigman-4-en-3-one 9-O-alpha-L-rhamnopyranosyl-(1''->2')-beta-D-glucopyranoside				pmid	21500777;	;formula	C25H42O11
chebi:73834				beta-Ala-Gly		NCCC(=O)NCC(O)=O	146.14450	beta-Alanylglycine	InChI=1S/C5H10N2O3/c6-2-1-4(8)7-3-5(9)10/h1-3,6H2,(H,7,8)(H,9,10)	C5H10N2O3	QDHYJVJAGQLHBA-UHFFFAOYSA-N	beta-alanylglycine		chebi:46761		cas	2672-88-0;	;pmid	19817413;	;formula	C5H10N2O3;	;reaxys	1706865
chebi:123762				1-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	582.775	C33H50N4O5	InChI=1S/C33H50N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h7-9,13-16,18,23-26,31,38H,10-12,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25-,26-,31+/m0/s1	SIHQACFNVCTPOW-WJQRCLFPSA-N		chebi:24995		lincs	LSM-35204;	;formula	C33H50N4O5
chebi:17955		chebi:11396	chebi:838	chebi:19256		2'-deoxyribonucleoside diphosphate		2'-deoxyribonucleoside diphosphate	C5H11O9P2R	2'-Deoxyribonucleoside diphosphate	2'-deoxyribonucleoside diphosphates		chebi:16862		kegg	C04232;	;formula	C5H11O9P2R
chebi:81625				7,8-Dihydropyrene-7-carboxylate		BGDJGAAPLUVPMU-UHFFFAOYSA-N	C17H12O2	InChI=1S/C17H12O2/c18-17(19)14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-8,14H,9H2,(H,18,19)	248.27600	1,2-Dihydropyrene-2-carboxylate	OC(=O)C1Cc2ccc3cccc4ccc(=C1)c2c34				kegg	C18274;	;formula	C17H12O2
chebi:113750				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide		YQJJHWKDDJGBPX-VCBZYWHSSA-N	C24H28N4O4S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC4=CC=CC=C4S3)O[C@H]1CNC)[C@@H](C)CO	InChI=1S/C24H28N4O4S/c1-14-12-28(15(2)13-29)24(31)16-7-6-9-18(21(16)32-19(14)11-25-3)26-22(30)23-27-17-8-4-5-10-20(17)33-23/h4-10,14-15,19,25,29H,11-13H2,1-3H3,(H,26,30)/t14-,15+,19+/m1/s1	468.571				lincs	LSM-25182;	;formula	C24H28N4O4S
chebi:89361				PG(18:2(9Z,12Z)/18:2(9Z,12Z))		GPG(18:2n6/18:2n6)	771.014	AKWGRDPPGYFWIW-IYYSTRLISA-N	GPG(18:2w6/18:2w6)	Phosphatidylglycerol(18:2w6/18:2w6)	GPG(36:4)	Phosphatidylglycerol(18:2n6/18:2n6)	PG(18:2w6/18:2w6)	PG(18:2n6/18:2n6)	GPG(18:2/18:2)	C42H75O10P	1,2-Di(9Z,12Z-octadecadienoyl)-rac-glycero-3-phospho-(1'-glycerol)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	Phosphatidylglycerol(36:4)	PG(36:4)	PG(18:2/18:2)	InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39-40,43-44H,3-10,15-16,21-38H2,1-2H3,(H,47,48)/b13-11-,14-12-,19-17-,20-18-/t39-,40+/m0/s1	[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid	1,2-Dilinoleoyl-rac-glycero-3-phosphoglycerol	Phosphatidylglycerol(18:2/18:2)		chebi:17517		hmdb	HMDB10650;	;pmid	20671299;	;formula	C42H75O10P
chebi:78163				1-octadecylglycerone 3-phosphate		InChI=1S/C21H43O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h2-20H2,1H3,(H2,23,24,25)	C21H43O6P	3-(octadecyloxy)-2-oxopropyl dihydrogen phosphate	CCCCCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O	DSLZSTBYLRGPIK-UHFFFAOYSA-N	422.53630		chebi:17197		formula	C21H43O6P
chebi:129283				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)CC5=CC=NC=C5)[C@@H](C)CO	C33H37N5O4	InChI=1S/C33H37N5O4/c1-22-18-38(23(2)21-39)32(40)28-17-26(35-33(41)36-29-10-6-8-25-7-4-5-9-27(25)29)11-12-30(28)42-31(22)20-37(3)19-24-13-15-34-16-14-24/h4-17,22-23,31,39H,18-21H2,1-3H3,(H2,35,36,41)/t22-,23-,31-/m0/s1	567.679	VJMXJNGUWGEFKS-BVXAZASISA-N				lincs	LSM-40834;	;formula	C33H37N5O4
chebi:127118				1-[(1S)-1'-benzoyl-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-cyclopropylethanone		459.538	C27H29N3O4	InChI=1S/C27H29N3O4/c1-34-19-9-10-20-21(12-19)28-25-22(13-31)30(23(32)11-17-7-8-17)16-27(24(20)25)14-29(15-27)26(33)18-5-3-2-4-6-18/h2-6,9-10,12,17,22,28,31H,7-8,11,13-16H2,1H3/t22-/m1/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)C(=O)C5=CC=CC=C5)C(=O)CC6CC6)CO	ZGXNZUXYZONEJW-JOCHJYFZSA-N				lincs	LSM-38680;	;formula	C27H29N3O4
chebi:102255				LSM-13610		DVGPQCDULGSEFB-XGMTZGAUSA-N	530.656	InChI=1S/C32H38N2O5/c1-22-18-34(23(2)20-35)31(36)28-17-11-10-16-27(28)26-15-9-8-14-25(26)21-39-29(22)19-33(3)32(37)30(38-4)24-12-6-5-7-13-24/h5-17,22-23,29-30,35H,18-21H2,1-4H3/t22-,23-,29+,30-/m0/s1	C32H38N2O5	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@H](C4=CC=CC=C4)OC)[C@@H](C)CO		chebi:22160		lincs	LSM-13610;	;formula	C32H38N2O5
chebi:133833				benznidazole		benznidazolum	260.249	N-benzyl-2-(2-nitro-1H-imidazol-1-yl)acetamide	benznidazol	C12H12N4O3	2-Nitro-N-(phenylmethyl)-1H-imidazole-1-acetamide	benznidazole	C1=C(C=CC=C1)CNC(CN2C(=NC=C2)[N+]([O-])=O)=O	N-Benzyl-2-nitroimidazol-1-yl-acetamide	N-Benzyl-2-nitroimidazole-1-acetamide	CULUWZNBISUWAS-UHFFFAOYSA-N	InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)		chebi:29347		wikipedia	Benznidazole;	;beilstein	551486;	;kegg	D02489;	;formula	C12H12N4O3;	;cas	22994-85-0;	;pmid	27001816	27246447	27488437	26974551	27487264	27619190	26760093	27158908	27223650	27376278	27161638	27550362	26760092	26982179	26760094	26760095	27067322	27688600;	;reaxys	551486
chebi:47815		chebi:10568	chebi:20388		gamma-hydroxy-L-arginine		gamma-Hydroxy-L-arginine	190.20052	C6H14N4O3	InChI=1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3?,4-/m0/s1	4-hydroxy-L-arginine	OPCBKDJCJYBGTQ-BKLSDQPFSA-N	N[C@@H](CC(O)CNC(N)=N)C(O)=O	(2S)-2-amino-5-{[amino(imino)methyl]amino}-4-hydroxypentanoic acid		chebi:24658	chebi:47829	chebi:83822		cas	61370-10-3;	;kegg	C08284;	;knapsack	C00001368;	;formula	190.20052	C6H14N4O3
chebi:114682				acetic acid [2-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] ester		ZMNZKBKAGCIHEI-UHFFFAOYSA-N	InChI=1S/C20H20N2O4/c1-13(23)22-19(15-8-10-16(25-3)11-9-15)12-18(21-22)17-6-4-5-7-20(17)26-14(2)24/h4-11,19H,12H2,1-3H3	352.385	C20H20N2O4	CC(=O)N1C(CC(=N1)C2=CC=CC=C2OC(=O)C)C3=CC=C(C=C3)OC		chebi:36054		lincs	LSM-26144;	;formula	C20H20N2O4
chebi:125144				2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid methyl ester		C10H8F3NO5S	ZDSHKLYGWOAHJZ-UHFFFAOYSA-N	InChI=1S/C10H8F3NO5S/c1-19-9(15)5-20(18)8-3-2-6(10(11,12)13)4-7(8)14(16)17/h2-4H,5H2,1H3	COC(=O)CS(=O)C1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]	311.236				lincs	LSM-36608;	;formula	C10H8F3NO5S
chebi:97467				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(pyridine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		InChI=1S/C19H27N3O5/c1-2-20-18(24)9-14-6-7-16-17(27-14)12-26-11-13(23)10-22(16)19(25)15-5-3-4-8-21-15/h3-5,8,13-14,16-17,23H,2,6-7,9-12H2,1H3,(H,20,24)/t13-,14+,16-,17+/m1/s1	377.436	CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CC=CC=N3)O	C19H27N3O5	XTMFCURZJJHNFP-WTTBNOFXSA-N		chebi:26420	chebi:33859		lincs	LSM-8846;	;formula	C19H27N3O5
chebi:127564				LSM-39121		InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20-,21+,22-/m1/s1	KKWAEGUSNQIREC-HTFPWXHTSA-N	C25H35N3O6	C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC	473.563		chebi:24995		lincs	LSM-39121;	;formula	C25H35N3O6
chebi:48723		chebi:43901	chebi:6509		(-)-lobeline		alpha-Lobeline	2-{(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl}-1-phenylethanone	2-(6-(2-Hydroxy-2-phenylethyl)-1-methyl-2-piperidinyl)-1-phenylethanone	2-(6-(beta-Hydroxyphenethyl)-1-methyl-2-piperidyl)acetophenone	Inflatine	Lobeline	LOBELINE	Lobelin	C22H27NO2	[H][C@]1(CCC[C@]([H])(CC(=O)c2ccccc2)N1C)C[C@H](O)c1ccccc1	Lobnico	MXYUKLILVYORSK-HBMCJLEFSA-N	(-)-Lobeline	Lobelinum	InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1	337.45530	Lobelina	8,10-Diphenyllobelionol		chebi:76224	chebi:32876		cas	90-69-7;	;pdbechem	LOB;	;kegg	D02364	C07475;	;formula	C22H27NO2	337.45530;	;beilstein	91532;	;knapsack	C00002053
chebi:123281				N-(3,5-dimethylphenyl)-2-(2-nitroethyl)benzamide		C17H18N2O3	CDBOVUJVTMSCMF-UHFFFAOYSA-N	298.337	CC1=CC(=CC(=C1)NC(=O)C2=CC=CC=C2CC[N+](=O)[O-])C	InChI=1S/C17H18N2O3/c1-12-9-13(2)11-15(10-12)18-17(20)16-6-4-3-5-14(16)7-8-19(21)22/h3-6,9-11H,7-8H2,1-2H3,(H,18,20)		chebi:22702		lincs	LSM-34723;	;formula	C17H18N2O3
chebi:95317				LSM-6672		CCCCC(=O)O[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C	356.499	C23H32O3	RSEPBGGWRJCQGY-YFZQLAKJSA-N	InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20-,21+,23+/m1/s1				lincs	LSM-6672;	;formula	C23H32O3
chebi:126861				1-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-3-propyl-1-(3-pyridinylmethyl)urea		XOSRJLRYQHSFFK-VAMGGRTRSA-N	368.473	InChI=1S/C21H28N4O2/c1-2-10-23-21(27)25(13-16-7-6-11-22-12-16)14-18-20(19(15-26)24-18)17-8-4-3-5-9-17/h3-9,11-12,18-20,24,26H,2,10,13-15H2,1H3,(H,23,27)/t18-,19-,20-/m1/s1	CCCNC(=O)N(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=CC=C2)CC3=CN=CC=C3	C21H28N4O2				lincs	LSM-38424;	;formula	C21H28N4O2
chebi:113093				N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2,5-dioxo-1-pyrrolidinyl)benzamide		CYQXTOLGRVVWPJ-UHFFFAOYSA-N	410.426	C24H18N4O3	InChI=1S/C24H18N4O3/c29-21-12-13-22(30)28(21)18-5-3-4-16(14-18)24(31)25-17-10-8-15(9-11-17)23-26-19-6-1-2-7-20(19)27-23/h1-11,14H,12-13H2,(H,25,31)(H,26,27)	C1CC(=O)N(C1=O)C2=CC=CC(=C2)C(=O)NC3=CC=C(C=C3)C4=NC5=CC=CC=C5N4				lincs	LSM-24503;	;formula	C24H18N4O3
chebi:100725				3,5-dichloro-N-[(2S,3R)-4-[[(4-fluoroanilino)-oxomethyl]-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzamide		IBBRHRMMLVXSHB-ZMPRRUGASA-N	C24H30Cl2FN3O4	InChI=1S/C24H30Cl2FN3O4/c1-15(12-30(16(2)14-31)24(33)28-21-7-5-20(27)6-8-21)22(34-4)13-29(3)23(32)17-9-18(25)11-19(26)10-17/h5-11,15-16,22,31H,12-14H2,1-4H3,(H,28,33)/t15-,16+,22-/m1/s1	514.418	C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)C(=O)C2=CC(=CC(=C2)Cl)Cl)OC				lincs	LSM-12099;	;formula	C24H30Cl2FN3O4
chebi:96908				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		509.621	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)[C@H](C)CO	IZYFSJYDPLTURU-JBYIUTFZSA-N	InChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)9-6-10-28-19(12-24-25-28)16-34-22(17)14-26(3)35(31,32)21-8-5-7-20(11-21)33-4/h5,7-8,11-12,17-18,22,29H,6,9-10,13-16H2,1-4H3/t17-,18-,22-/m1/s1	C23H35N5O6S		chebi:24995		lincs	LSM-8287;	;formula	C23H35N5O6S
chebi:86465				potassium aluminium sulfate dodecahydrate		InChI=1S/Al.K.2H2O4S.12H2O/c;;2*1-5(2,3)4;;;;;;;;;;;;/h;;2*(H2,1,2,3,4);12*1H2/q+3;+1;;;;;;;;;;;;;;/p-4	GNHOJBNSNUXZQA-UHFFFAOYSA-J	Aluminum potassium sulfate dodecahydrate	AlH24KO20S2	Potash alum dodecahydrate	Potassium alum dodecahydrate	Potassium aluminum disulfate dodecahydrate	aluminium potassium sulfate--water (1/12)	O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O	474.38800	Kalinite	AlK(SO4)2.12H2O	Aluminum potassium disulfate dodecahydrate				cas	7784-24-9;	;wikipedia	Potassium_alum;	;reaxys	14851666;	;formula	AlH24KO20S2
chebi:91885				3-(5-oxo-2-pyrrolidinyl)-N-[(1S)-1-phenylethyl]propanamide		InChI=1S/C15H20N2O2/c1-11(12-5-3-2-4-6-12)16-14(18)9-7-13-8-10-15(19)17-13/h2-6,11,13H,7-10H2,1H3,(H,16,18)(H,17,19)/t11-,13?/m0/s1	C15H20N2O2	VHRWBTLPHNRAGW-AMGKYWFPSA-N	260.332	C[C@@H](C1=CC=CC=C1)NC(=O)CCC2CCC(=O)N2				lincs	LSM-1821;	;formula	C15H20N2O2
chebi:5435				piperidine-2,6-dione		113.11460	2,6-Diketopiperidine	2,6-piperidinedione	InChI=1S/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)	KNCYXPMJDCCGSJ-UHFFFAOYSA-N	Glutarimide	piperidine-2,6-dione	Piperidine-2,6-dione	O=C1CCCC(=O)N1	C5H7NO2		chebi:35356		beilstein	110052;	;kegg	C07275;	;formula	C5H7NO2;	;gmelin	971891;	;cas	1121-89-7;	;pmid	10783491;	;reaxys	110052
chebi:15944		chebi:2223	chebi:12198		6-O-methylnorlaudanosoline		COc1cc2CCNC(Cc3ccc(O)c(O)c3)c2cc1O	301.33710	C17H19NO4	InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3	4-[(7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]benzene-1,2-diol	6-O-Methylnorlaudanosoline	RHMGJTZOFARRHB-UHFFFAOYSA-N				cas	64710-33-4;	;beilstein	3625035;	;kegg	C05203;	;formula	C17H19NO4
chebi:96587				1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		NMUQMAVVZJKKCB-LZJOCLMNSA-N	CCCNC(=O)N(C)C[C@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CN=CN=C3)[C@H](C)CO)C	491.606	C23H33N5O5S	InChI=1S/C23H33N5O5S/c1-5-8-26-23(30)27(4)13-21-16(2)12-28(17(3)14-29)34(31,32)22-7-6-18(9-20(22)33-21)19-10-24-15-25-11-19/h6-7,9-11,15-17,21,29H,5,8,12-14H2,1-4H3,(H,26,30)/t16-,17-,21+/m1/s1				lincs	LSM-7966;	;formula	C23H33N5O5S
chebi:83789				N-(butan-2-yl)-6-chloro-N'-ethyl-1,3,5-triazine-2,4-diamine		229.71000	N-(butan-2-yl)-6-chloro-N'-ethyl-1,3,5-triazine-2,4-diamine	C9H16ClN5	CCNc1nc(Cl)nc(NC(C)CC)n1	BZRUVKZGXNSXMB-UHFFFAOYSA-N	InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)				formula	C9H16ClN5
chebi:130782				1-[(1R,2aR,8bR)-1-(hydroxymethyl)-2-(3-pyridinylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoro-1-propanone		C20H20F3N3O2	InChI=1S/C20H20F3N3O2/c21-20(22,23)8-18(28)26-11-16-19(14-5-1-2-6-15(14)26)17(12-27)25(16)10-13-4-3-7-24-9-13/h1-7,9,16-17,19,27H,8,10-12H2/t16-,17-,19+/m0/s1	C1[C@H]2[C@H]([C@@H](N2CC3=CN=CC=C3)CO)C4=CC=CC=C4N1C(=O)CC(F)(F)F	MLJFMAHJLRFJJA-JENIJYKNSA-N	391.388				lincs	LSM-42331;	;formula	C20H20F3N3O2
chebi:97090				2-fluoro-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		PDYFFKDIVHOONQ-CJYOKPGZSA-N	InChI=1S/C30H40FN3O5/c1-20-16-34(17-22-11-13-38-14-12-22)21(2)19-39-27-10-9-23(32-29(35)24-7-5-6-8-26(24)31)15-25(27)30(36)33(3)18-28(20)37-4/h5-10,15,20-22,28H,11-14,16-19H2,1-4H3,(H,32,35)/t20-,21-,28+/m1/s1	C30H40FN3O5	541.655	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4CCOCC4		chebi:24995		lincs	LSM-8469;	;formula	C30H40FN3O5
chebi:96654				(2R)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		AWBBMFXXCINDIY-CTWZREHQSA-N	549.683	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3OC)O[C@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO	C30H35N3O5S	InChI=1S/C30H35N3O5S/c1-22-18-33(23(2)21-34)39(35,36)30-14-12-24(11-13-26-9-5-6-10-27(26)37-4)16-28(30)38-29(22)20-32(3)19-25-8-7-15-31-17-25/h5-10,12,14-17,22-23,29,34H,18-21H2,1-4H3/t22-,23+,29-/m0/s1		chebi:51683		lincs	LSM-8033;	;formula	C30H35N3O5S
chebi:121403				N-(5-acetyl-4-methyl-2-thiazolyl)-2-methylbenzamide		274.340	InChI=1S/C14H14N2O2S/c1-8-6-4-5-7-11(8)13(18)16-14-15-9(2)12(19-14)10(3)17/h4-7H,1-3H3,(H,15,16,18)	C14H14N2O2S	OTEXMVRSMNKYFS-UHFFFAOYSA-N	CC1=CC=CC=C1C(=O)NC2=NC(=C(S2)C(=O)C)C		chebi:22702		lincs	LSM-32846;	;formula	C14H14N2O2S
chebi:58298				6-phosphonato-2-dehydro-3-deoxy-D-galactate(3-)		2-dehydro-3-deoxy-D-galactonate 6-phosphate	C6H8O9P	3-deoxy-6-O-phosphonato-D-threo-hex-2-ulosonate	255.09610	OVPRPPOVAXRCED-NQXXGFSBSA-K	2-dehydro-3-deoxy-6-phospho-D-galactonate	O[C@H](COP([O-])([O-])=O)[C@H](O)CC(=O)C([O-])=O	6-phosphonato-2-dehydro-3-deoxy-D-galactate	6-phosphonato-2-dehydro-3-deoxy-D-galactate trianion	InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5-/m1/s1		chebi:63551	chebi:35757		pmid	17981470;	;formula	C6H8O9P;	;reaxys	6714584
chebi:36259		chebi:26859	chebi:9411		taurolithocholic acid		lithocholyltaurine	Taurolithocholic acid	2-[(3alpha-hydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid	Taurolithocholate	C26H45NO5S	InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1	483.70400	C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	QBYUNVOYXHFVKC-GBURMNQMSA-N		chebi:29347		wikipedia	Taurolithocholic_acid;	;cas	516-90-5;	;kegg	C02592;	;hmdb	HMDB00722;	;formula	483.70400	C26H45NO5S;	;lipid_maps_instance	LMST05040003;	;beilstein	3181237;	;reaxys	3181237;	;pmid	16981261	19415298
chebi:106547				(5R,6S,9R)-14-(benzenesulfonamido)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		VGEAOMRMXWKHAS-DFIYOIEZSA-N	InChI=1S/C27H38N4O6S/c1-18(2)28-27(33)31-15-19(3)25(36-6)16-30(5)26(32)23-13-12-21(14-24(23)37-17-20(31)4)29-38(34,35)22-10-8-7-9-11-22/h7-14,18-20,25,29H,15-17H2,1-6H3,(H,28,33)/t19-,20+,25-/m0/s1	546.681	C27H38N4O6S	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C		chebi:24995		lincs	LSM-17905;	;formula	C27H38N4O6S
chebi:97310				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,2-oxazole-5-carboxamide		416.472	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@@H]1OC)C)C	UYCGUZMTEQILNL-KSMMKXTCSA-N	InChI=1S/C21H28N4O5/c1-13-10-22-14(2)12-29-18-9-15(24-20(26)17-7-8-23-30-17)5-6-16(18)21(27)25(3)11-19(13)28-4/h5-9,13-14,19,22H,10-12H2,1-4H3,(H,24,26)/t13-,14+,19-/m0/s1	C21H28N4O5		chebi:24995		lincs	LSM-8689;	;formula	C21H28N4O5
chebi:88039				ketomycolate type-3 (XIII')		(CH2)l.(CH2)m.(CH2)n.(CH2)p.(CH2)q.C13H19O4	(Z)-Delta-(Z)-cyclopropyl-oxomycolate	0.0		chebi:25436		pmid	12055308;	;formula	(CH2)l.(CH2)m.(CH2)n.(CH2)p.(CH2)q.C13H19O4
chebi:10084				Xylopinine		Norcoralydine	InChI=1S/C21H25NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h8-11,17H,5-7,12H2,1-4H3/t17-/m0/s1	YOAUKNYXWBTMMF-KRWDZBQOSA-N	C21H25NO4	Xylopinine	COc1cc2C[C@@H]3N(CCc4cc(OC)c(OC)cc34)Cc2cc1OC	355.428				cas	523-02-4;	;kegg	C09671;	;knapsack	C00001929;	;formula	C21H25NO4
chebi:51813				ATTO 520-3		[O-]Cl(=O)(=O)=O.CCNc1cc2oc3cc(=[NH+]CC)c(C)cc3c(CCC(=O)ON3C(=O)CCC3=O)c2cc1C	C26H30ClN3O9	ATTO 520 succinimidyl ester	InChI=1S/C26H29N3O5.ClHO4/c1-5-27-20-13-22-18(11-15(20)3)17(7-10-26(32)34-29-24(30)8-9-25(29)31)19-12-16(4)21(28-6-2)14-23(19)33-22;2-1(3,4)5/h11-14,27H,5-10H2,1-4H3;(H,2,3,4,5)/b28-21-;	HVCUIKJJDQLPQR-AYYDQZPKSA-N	563.98392	ATTO 520 NHS-ester	N-[9-{3-[(2,5-dioxopyrrolidin-1-yl)oxy]-3-oxopropyl}-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene]ethanaminium perchlorate				formula	C26H30ClN3O9
chebi:33821				mannuronate		C6H9O7		chebi:25175		formula	C6H9O7
chebi:91022				3-bromo-beta-lapachone		InChI=1S/C15H13BrO3/c1-15(2)11(16)7-10-13(18)12(17)8-5-3-4-6-9(8)14(10)19-15/h3-6,11H,7H2,1-2H3	C15H13BrO3	321.166	NSC 98916	AUROYOJYCLWCML-UHFFFAOYSA-N	CC1(C)OC=2C3=CC=CC=C3C(C(C2CC1Br)=O)=O	3-bromo-2,2-dimethyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione		chebi:25622		cas	41019-50-5;	;patent	WO9707797	WO9708162;	;pmid	25241291;	;formula	C15H13BrO3;	;reaxys	200928
chebi:108051				LSM-19428		408.534	CCOC(=O)C1C(C2=C(CC(CC2=O)(C)C)N=C1C)C3=CC4=C(C=C3)N(CCC4)C	C25H32N2O3	InChI=1S/C25H32N2O3/c1-6-30-24(29)21-15(2)26-18-13-25(3,4)14-20(28)23(18)22(21)17-9-10-19-16(12-17)8-7-11-27(19)5/h9-10,12,21-22H,6-8,11,13-14H2,1-5H3	BGNIKVMFAFSPIL-UHFFFAOYSA-N				lincs	LSM-19428;	;formula	C25H32N2O3
chebi:88727				Estriol 3-sulfate 16-glucuronide		Estriol 3-sulfate 16alpha-glucuronoside	Estriol 3-sulphate 16-glucuronoside	(16alpha,17beta)-17-hydroxy-3-(sulfooxy)estra-1,3,5(10)-trien-16-yl-beta-D-Glucopyranosiduronic acid	InChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(36-37(31,32)33)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-19(27)17(25)18(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23?,24+/m1/s1	(16alpha,17beta)-17-hydroxy-3-(sulfooxy)estra-1,3,5(10)-trien-16-yl-beta-delta-Glucopyranosiduronic acid	(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,13R,14R,15S)-14-hydroxy-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-13-yl]oxy}oxane-2-carboxylic acid	Estriol 3-sulphate 16-glucuronide	C24H32O12S	ATNWFRGUDKUYOG-SUPAOECSSA-N	544.571	Estriol 3-sulphate 16alpha-glucuronide	Estriol 3-sulfate 16-glucuronoside	Estriol 3-sulfate 16alpha-glucuronide	S(OC1=CC2=C([C@@]3([C@]([C@]4([C@@]([C@@H](O)[C@H](OC5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C4)(CC3)C)[H])(CC2)[H])[H])C=C1)(O)(=O)=O	Estriol 3-sulphate 16alpha-glucuronoside				cas	4661-65-8;	;hmdb	HMDB10356;	;metacyc	Beta-D-Glucuronides;	;formula	C24H32O12S;	;pmid	2994907
chebi:52220				PoPo-3		C45H58I4N6O2	[I-].[I-].[I-].[I-].[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2oc3ccccc3[n+]2C)C=C1	InChI=1S/C45H58N6O2.4HI/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45;;;;/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3;4*1H/q+4;;;;/p-4	1,1'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diyl]}bis{4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]pyridinium} tetraiodide	GYPIAQJSRPTNTI-UHFFFAOYSA-J	1222.59890	2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzoxazol-3-ium) tetraiodide		chebi:52888		formula	C45H58I4N6O2
chebi:117293				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C25H29N3O5	InChI=1S/C25H29N3O5/c29-14-22-25-20(11-18(32-22)12-23(30)27-13-17-3-1-2-8-26-17)19-10-16(6-7-21(19)33-25)28-24(31)9-15-4-5-15/h1-3,6-8,10,15,18,20,22,25,29H,4-5,9,11-14H2,(H,27,30)(H,28,31)/t18-,20+,22+,25-/m0/s1	451.516	XVGJFJFVLUTQTK-PMTIONAUSA-N	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=N5				lincs	LSM-28742;	;formula	C25H29N3O5
chebi:53627				agatharesinol		286.32240	C17H18O4	(2S,3S,4E)-3,5-bis(4-hydroxyphenyl)pent-4-ene-1,2-diol	InChI=1S/C17H18O4/c18-11-17(21)16(13-4-8-15(20)9-5-13)10-3-12-1-6-14(19)7-2-12/h1-10,16-21H,11H2/b10-3+/t16-,17+/m0/s1	DVUXXXYVVWRAIA-UDEVJOAWSA-N	OC[C@@H](O)[C@@H](\\C=C\\c1ccc(O)cc1)c1ccc(O)cc1				beilstein	2336768;	;agr	IND43826632	IND43625572	IND43788726;	;reaxys	2336768;	;formula	C17H18O4;	;pmid	11371016	17169901	17191998	12052511	16473652	23157009	16884819	11684179
chebi:93101				3-(11-dibenzo[1,2-a:1',2'-e][7]annulenylidene)-N-methyl-1-propanamine		C19H19N	CNCCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31	261.362	XECQQDXTQRYYBH-UHFFFAOYSA-N	InChI=1S/C19H19N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-13,20H,6,14H2,1H3				lincs	LSM-3403;	;formula	C19H19N
chebi:48945				2-methylbutan-1-ol		primary active amyl alcohol	2-methylbutanol	methyl-2-butan-1-ol	active amyl alcohol	2-methyl butanol-1	CH3CH2CH(CH3)CH2OH	CCC(C)CO	sec-butylcarbinol	2-methylbutyl alcohol	active primary amyl alcohol	88.14818	InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3	QPRQEDXDYOZYLA-UHFFFAOYSA-N	2-methylbutan-1-ol	2-methyl-n-butanol	C5H12O	2-methyl-1-butanol		chebi:50584	chebi:15734		pmid	22821412	20812374;	;beilstein	1718810;	;hmdb	HMDB31527;	;gmelin	600874;	;formula	C5H12O;	;cas	137-32-6;	;reaxys	1718810;	;metacyc	CPD-7033
chebi:92897				4-[(1R,2S)-1-hydroxy-2-methyl-3-[4-(phenylmethyl)-1-piperidinyl]propyl]phenol		C[C@@H](CN1CCC(CC1)CC2=CC=CC=C2)[C@H](C3=CC=C(C=C3)O)O	WVZSEUPGUDIELE-HTAPYJJXSA-N	InChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3/t17-,22+/m0/s1	339.472	C22H29NO2				lincs	LSM-3140;	;formula	C22H29NO2
chebi:51016				guanethidine monosulfate		296.38812	C10H22N4.H2SO4	[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)NCCN1CCCCCCC1	YUFWAVFNITUSHI-UHFFFAOYSA-N	C10H24N4SO4	2-(Octahydro-1-azocinyl)ethyl guanidine sulphate	(2-(Hexahydro-1(2H)-azocinyl)ethyl)guanidine sulfate (1:1)	(2-(Hexahydro-1(2H)-azocinyl)ethyl) guanidine hydrogen sulfate	InChI=1S/C10H22N4.H2O4S/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h1-9H2,(H4,11,12,13);(H2,1,2,3,4)	1-(2-azocan-1-ylethyl)guanidine sulfate				kegg	D04382;	;formula	C10H24N4SO4	C10H22N4.H2SO4;	;cas	645-43-2;	;drugbank	DB01170;	;reaxys	6255761;	;pmid	2937764	1423007	7953627	3224270	1254139
chebi:117019				10-(4-methoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione		323.386	DAYLYXGTFXGDOM-UHFFFAOYSA-N	InChI=1S/C20H21NO3/c1-24-14-10-8-13(9-11-14)21-17-4-2-6-19(22)15(17)12-16-18(21)5-3-7-20(16)23/h8-11H,2-7,12H2,1H3	COC1=CC=C(C=C1)N2C3=C(CC4=C2CCCC4=O)C(=O)CCC3	C20H21NO3				lincs	LSM-28467;	;formula	C20H21NO3
chebi:98444				1-[(1S,3R,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea		C31H30F3N3O5	HHNPVBFCYHNCMG-KYYACDKCSA-N	C1CN(CC2=CC=CC=C21)C(=O)C[C@H]3C[C@@H]4[C@H]([C@@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)NC6=CC=C(C=C6)C(F)(F)F	InChI=1S/C31H30F3N3O5/c32-31(33,34)20-5-7-21(8-6-20)35-30(40)36-22-9-10-26-24(13-22)25-14-23(41-27(17-38)29(25)42-26)15-28(39)37-12-11-18-3-1-2-4-19(18)16-37/h1-10,13,23,25,27,29,38H,11-12,14-17H2,(H2,35,36,40)/t23-,25+,27+,29-/m1/s1	581.583				lincs	LSM-9823;	;formula	C31H30F3N3O5
chebi:125848				(2R)-2-[(4R,5R)-5-[(dimethylamino)methyl]-8-[2-(3-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		472.599	C25H32N2O5S	NGSVTCXVDNQXPV-IECBHUPTSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC(=CC=C3)OC)O[C@H]1CN(C)C)[C@H](C)CO	InChI=1S/C25H32N2O5S/c1-18-15-27(19(2)17-28)33(29,30)25-12-11-21(14-23(25)32-24(18)16-26(3)4)10-9-20-7-6-8-22(13-20)31-5/h6-8,11-14,18-19,24,28H,15-17H2,1-5H3/t18-,19-,24+/m1/s1		chebi:51683		lincs	LSM-37415;	;formula	C25H32N2O5S
chebi:121635				4-[[(4-tert-butylphenyl)-oxomethyl]hydrazo]-N-(5-methyl-3-isoxazolyl)-4-oxobutanamide		InChI=1S/C19H24N4O4/c1-12-11-15(23-27-12)20-16(24)9-10-17(25)21-22-18(26)13-5-7-14(8-6-13)19(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,21,25)(H,22,26)(H,20,23,24)	372.419	FZHXYQJKMWDZJH-UHFFFAOYSA-N	CC1=CC(=NO1)NC(=O)CCC(=O)NNC(=O)C2=CC=C(C=C2)C(C)(C)C	C19H24N4O4		chebi:22723		lincs	LSM-33078;	;formula	C19H24N4O4
chebi:32191				Tenatoprazole		C16H18N4O3S	Tenatoprazole	TU 199				cas	113712-98-4;	;kegg	D01920;	;formula	C16H18N4O3S
chebi:96270				4-[(4S,5R)-5-[[[cyclobutyl(oxo)methyl]-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		InChI=1S/C29H39N3O6S/c1-19-16-32(20(2)18-33)39(36,37)27-14-13-24(21-9-11-23(12-10-21)28(34)30(3)4)15-25(27)38-26(19)17-31(5)29(35)22-7-6-8-22/h9-15,19-20,22,26,33H,6-8,16-18H2,1-5H3/t19-,20-,26-/m0/s1	C29H39N3O6S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@H]1CN(C)C(=O)C4CCC4)[C@@H](C)CO	SWUCWXMCDNCWDY-DYLHXGEVSA-N	557.704		chebi:22702		lincs	LSM-7649;	;formula	C29H39N3O6S
chebi:107334				4-[5-[[[ethylamino(sulfanylidene)methyl]hydrazinylidene]methyl]-2-furanyl]benzoic acid butyl ester		CCCCOC(=O)C1=CC=C(C=C1)C2=CC=C(O2)C=NNC(=S)NCC	C19H23N3O3S	FYDGZWFQEMOMFQ-UHFFFAOYSA-N	373.471	InChI=1S/C19H23N3O3S/c1-3-5-12-24-18(23)15-8-6-14(7-9-15)17-11-10-16(25-17)13-21-22-19(26)20-4-2/h6-11,13H,3-5,12H2,1-2H3,(H2,20,22,26)		chebi:36054		lincs	LSM-18688;	;formula	C19H23N3O3S
chebi:107125				[1-[5-(3-methylbutoxymethyl)-2-oxo-3-oxolanyl]propan-2-ylideneamino]thiourea		InChI=1S/C14H25N3O3S/c1-9(2)4-5-19-8-12-7-11(13(18)20-12)6-10(3)16-17-14(15)21/h9,11-12H,4-8H2,1-3H3,(H3,15,17,21)	DHJWXOMBAMDTBA-UHFFFAOYSA-N	CC(C)CCOCC1CC(C(=O)O1)CC(=NNC(=S)N)C	315.433	C14H25N3O3S		chebi:37581		lincs	LSM-18479;	;formula	C14H25N3O3S
chebi:2955		chebi:46596		azithromycin		Azitromin	InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1	Azigram	azithromycinum	MQTOSJVFKKJCRP-BICOPXKESA-N	Zmax	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O	azitromicina	Azimakrol	C38H72N2O12	(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside	azithromycine	Azifast	(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)13-((2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)-1-oxa-6-azacyclopentadecan-15-one	Azenil	Hemomycin	748.98450	Zithromax		chebi:25105		wikipedia	Azithromycin;	;lincs	LSM-5821;	;kegg	C06838	D07486;	;formula	C38H72N2O12;	;beilstein	5387583;	;patent	BE892357	US4517359;	;pdbechem	ZIT;	;reaxys	8820027	5387583;	;cas	83905-01-5;	;hmdb	HMDB14352;	;drugbank	DB00207;	;pmid	15143799	18253999
chebi:47818				(1S)-1,23-dihydroxy-24,25,26,27-tetranorcalciol		QKSLGXKBRJBRQD-NKLFQLIUSA-N	[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCO	1alpha,23-dihydroxy-24,25,26,27-tetranorcholecalciferol	(1S)-1,23-dihydroxy-24,25,26,27-tetranorcalciol	24,25,26,27-tetranor-1alpha,23-dihydroxyvitamin D3	C23H36O3	360.53014	1,23-Dihydroxy-24,25,26,27-tetranorvitamin D3	24,25,26,27-tetranor-1,23(OH)2D3	InChI=1S/C23H36O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,15,19-22,24-26H,2,4-5,8-14H2,1,3H3/b17-6+,18-7-/t15-,19-,20-,21+,22+,23-/m1/s1	1alpha,23-dihydroxy-24,25,26,27-tetranorvitamin D3	1,23-Dtnv-D3	tetranor 1alpha,23(OH)2D3	(1S,3R,5Z,7E)-24-nor-9,10-secochola-5,7,10(19)-triene-1,3,23-triol		chebi:47806		beilstein	5827948;	;cas	97903-37-2;	;formula	C23H36O3;	;lipid_maps_instance	LMST03020020
chebi:92180				(8R)-8-ethyl-4-methyl-2-phenyl-7,8-dihydro-1H-imidazo[2,1-f]purin-5-one		CC[C@@H]1CN2C(=N1)C3=C(N=C(N3)C4=CC=CC=C4)N(C2=O)C	RGDHRCXUMURWBJ-LLVKDONJSA-N	C16H17N5O	295.340	InChI=1S/C16H17N5O/c1-3-11-9-21-15(17-11)12-14(20(2)16(21)22)19-13(18-12)10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3,(H,18,19)/t11-/m1/s1				lincs	LSM-2213;	;formula	C16H17N5O
chebi:101327				N-[(1R,3R,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C29H26F2N2O7	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=C(C=CC(=C6)F)F	JRAPIMFHFBSUKE-ACEAMVEQSA-N	552.524	InChI=1S/C29H26F2N2O7/c30-17-2-4-22(31)16(7-17)12-32-27(35)11-19-10-21-20-9-18(3-6-23(20)40-28(21)26(13-34)39-19)33-29(36)15-1-5-24-25(8-15)38-14-37-24/h1-9,19,21,26,28,34H,10-14H2,(H,32,35)(H,33,36)/t19-,21-,26-,28+/m1/s1				lincs	LSM-12693;	;formula	C29H26F2N2O7
chebi:127100				(6S,7S,8S)-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-7-(4-pyridin-4-ylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		COCC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=NC=C4	InChI=1S/C21H23N3O4/c1-28-13-20(27)23-10-17-21(18(12-25)24(17)19(26)11-23)16-4-2-14(3-5-16)15-6-8-22-9-7-15/h2-9,17-18,21,25H,10-13H2,1H3/t17-,18-,21+/m1/s1	C21H23N3O4	ZAUUIHFOYHZVES-OPYAIIAOSA-N	381.426				lincs	LSM-38663;	;formula	C21H23N3O4
chebi:47969				alpha-muramic acid		C9H17NO7	MSFSPUZXLOGKHJ-GLPGPYIRSA-N	2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose	InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9+/m1/s1	2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose	C[C@@H](O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)C(O)=O	251.23382		chebi:7027		beilstein	1714864;	;formula	C9H17NO7
chebi:115494				5-[2-(5-methoxycarbonyl-2-thiophenyl)butan-2-yl]-2-thiophenecarboxylic acid methyl ester		DXEOUNBMNBYGPG-UHFFFAOYSA-N	CCC(C)(C1=CC=C(S1)C(=O)OC)C2=CC=C(S2)C(=O)OC	C16H18O4S2	InChI=1S/C16H18O4S2/c1-5-16(2,12-8-6-10(21-12)14(17)19-3)13-9-7-11(22-13)15(18)20-4/h6-9H,5H2,1-4H3	338.444		chebi:48436		lincs	LSM-26951;	;formula	C16H18O4S2
chebi:76954				(13S)-vitexifolin A		(3S)-3-methyl-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-1-en-3-ol	290.48340	C20H34O	C[C@](O)(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C	CECREIRZLPLYDM-PIKOESSRSA-N	(13S)-vitexifolin A	InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19-,20-/m1/s1		chebi:26878		metacyc	CPD-14035;	;pmid	21290071;	;formula	C20H34O;	;reaxys	21378406
chebi:69450				diplotasin		4-hydroxy-3,10,11-trimethoxyisochromeno[4,3-b]chromen-7(5H)-one	C19H16O7	InChI=1S/C19H16O7/c1-22-12-6-4-9-11(14(12)20)8-25-19-15(21)10-5-7-13(23-2)18(24-3)17(10)26-16(9)19/h4-7,20H,8H2,1-3H3	356.32610	DDMDVSWCBPTIHI-UHFFFAOYSA-N	COc1ccc-2c(COc3c-2oc2c(OC)c(OC)ccc2c3=O)c1O		chebi:35618		pmid	21875046;	;formula	C19H16O7;	;reaxys	21878433
chebi:15930		chebi:22672	chebi:49479	chebi:13865	chebi:2916		atrazine		2-chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine	6-chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine	2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO-1,3,5-TRIAZINE	6-chloro-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine	2-ethylamino-4-isopropylamino-6-chloro-s-triazine	2-chloro-4-ethylamino-6-isopropylamino-s-triazine	C8H14ClN5	InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)	CCNc1nc(Cl)nc(NC(C)C)n1	2-chloro-4-(ethylamino)-6-(isopropylamino)-1,3,5-triazine	Atrazine	atrazine	MXWJVTOOROXGIU-UHFFFAOYSA-N	6-chloro-N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine	215.68316				wikipedia	Atrazine;	;um-bbd_compid	c0002;	;lincs	LSM-18990;	;kegg	C06551;	;formula	C8H14ClN5;	;beilstein	612020;	;metacyc	ATRAZINE;	;reaxys	612020;	;cas	1912-24-9;	;pdbechem	ATZ;	;hmdb	HMDB41830;	;drugbank	DB07392;	;pmid	24246238	24211529	24239819
chebi:89928				PC(P-18:1(11Z)/20:3(5Z,8Z,11Z))		PC(38:4)	DYFGXBAIDOATAE-DSLLYOFSSA-N	PC aa C38:4	1-(1-Enyl-vaccenoyl)-2-meadoyl-sn-glycero-3-phosphocholine	[2-({2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	PC(18:1n7/20:3n9)	Phosphatidylcholine(18:1n7/20:3n9)	GPCho(18:1/20:3)	Lecithin	Phosphatidylcholine(38:4)	C46H84NO7P	Phosphatidylcholine(18:1w7/20:3w9)	GPCho(38:4)	Phosphatidylcholine(18:1/20:3)	PC(18:1w7/20:3w9)	GPCho(18:1n7/20:3n9)	794.137	C(C(CO/C=C\\CCCCCCCC/C=C\\CCCCCC)OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C	PC(18:1/20:3)	InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h17,19-20,22,25,27,31,33,38,41,45H,6-16,18,21,23-24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b19-17-,22-20-,27-25-,33-31-,41-38-	GPCho(18:1w7/20:3w9)		chebi:36313		hmdb	HMDB11284;	;pmid	24023812;	;formula	C46H84NO7P
chebi:31835				methylparaben		LXCFILQKKLGQFO-UHFFFAOYSA-N	p-hydroxybenzoic acid methyl ester	C8H8O3	Methyl chemosept	p-methoxycarbonylphenol	InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3	FEMA No. 2710	p-Oxybenzoesauremethylester	E 218	p-carbomethoxyphenol	Methyl parahydroxybenzoate	4-hydroxybenzoic acid methyl ester	Tegosept M	Metoxyde	Metaben	Septos	Solbrol	E218	INS number 218	Nipagin	Methyl butex	INS No. 218	methyl 4-hydroxybenzoate	Moldex	Methaben	Preserval	152.14730	COC(=O)c1ccc(O)cc1	Paridol	methyl p-hydroxybenzoate	methyl paraben	Maseptol		chebi:85122	chebi:79323		wikipedia	Methylparaben;	;pdbechem	MPB;	;kegg	D01400;	;hmdb	HMDB32572;	;formula	C8H8O3;	;cas	99-76-3;	;pmid	7334386	22734461	6631690	24083322	12387298	17306434	17351650	23068419	23324734	12115834	16938376
chebi:50077				terthiophene		C12H8S3	terthienyl	terthiophene				formula	C12H8S3
chebi:96559				4-fluoro-N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	C26H29FN4O5S	OLGOXCLKPVLFFW-QZTZHPFYSA-N	InChI=1S/C26H29FN4O5S/c1-17-14-31(18(2)16-32)26(33)23-12-20(19-8-10-28-11-9-19)13-29-25(23)36-24(17)15-30(3)37(34,35)22-6-4-21(27)5-7-22/h4-13,17-18,24,32H,14-16H2,1-3H3/t17-,18-,24-/m1/s1	528.598				lincs	LSM-7938;	;formula	C26H29FN4O5S
chebi:81217				Chrysanthemol		C10H18O	InChI=1S/C10H18O/c1-7(2)5-8-9(6-11)10(8,3)4/h5,8-9,11H,6H2,1-4H3	CC(C)=CC1C(CO)C1(C)C	HIPIENNKVJCMAP-UHFFFAOYSA-N	154.24930				cas	5617-92-5;	;kegg	C17611;	;formula	C10H18O
chebi:79936				1,3,5-Triphenylcyclohexane		InChI=1S/C24H24/c1-4-10-19(11-5-1)22-16-23(20-12-6-2-7-13-20)18-24(17-22)21-14-8-3-9-15-21/h1-15,22-24H,16-18H2	C24H24	YVPJVAWPIRGOJN-UHFFFAOYSA-N	312.44740	C1C(CC(CC1c1ccccc1)c1ccccc1)c1ccccc1				kegg	C15437;	;formula	C24H24
chebi:74408				3-dimethylallyl-4-hydroxyphenylpyruvate(1-)		CC(C)=CCc1cc(CC(=O)C([O-])=O)ccc1O	3-(3,3-dimethylallyl)-4-hydroxyphenylpyruvate(1-)	3-dimethylallyl-4-hydroxyphenylpyruvate	VRMYGSOHQOAIFX-UHFFFAOYSA-M	247.26650	3DMA-4HPP	C14H15O4	InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)/p-1	3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-oxopropanoate		chebi:35179		metacyc	CPD-15467;	;kegg	C12456;	;pmid	12618544;	;formula	C14H15O4;	;reaxys	21943148
chebi:73489				Glu-Thr-Thr-Tyr		L-alpha-glutamyl-L-threonyl-L-threonyl-L-tyrosine	L-Glu-L-Thr-L-Thr-L-Tyr	E-T-T-Y	InChI=1S/C22H32N4O10/c1-10(27)17(20(33)24-15(22(35)36)9-12-3-5-13(29)6-4-12)26-21(34)18(11(2)28)25-19(32)14(23)7-8-16(30)31/h3-6,10-11,14-15,17-18,27-29H,7-9,23H2,1-2H3,(H,24,33)(H,25,32)(H,26,34)(H,30,31)(H,35,36)/t10-,11-,14+,15+,17+,18+/m1/s1	UQULNJAARAXSPO-ZCWPNWOLSA-N	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	512.51030	C22H32N4O10	ETTY		chebi:48030		formula	C22H32N4O10
chebi:126131				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(phenylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-methoxyphenyl)methyl]acetamide		454.560	COC1=CC=CC=C1CNC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3CC4=CC=CC=C4)O	YCTIQKXNXCHRGU-KELBGUDLSA-N	C26H34N2O5	InChI=1S/C26H34N2O5/c1-31-24-10-6-5-9-20(24)14-27-26(30)13-22-11-12-23-25(33-22)18-32-17-21(29)16-28(23)15-19-7-3-2-4-8-19/h2-10,21-23,25,29H,11-18H2,1H3,(H,27,30)/t21-,22-,23-,25+/m0/s1				lincs	LSM-37698;	;formula	C26H34N2O5
chebi:92864				4-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-phenyl-5-oxazolone		C24H18FNO4	COC1=C(C=C(C(=C1)C=C2C(=O)OC(=N2)C3=CC=CC=C3)F)OCC4=CC=CC=C4	InChI=1S/C24H18FNO4/c1-28-21-13-18(19(25)14-22(21)29-15-16-8-4-2-5-9-16)12-20-24(27)30-23(26-20)17-10-6-3-7-11-17/h2-14H,15H2,1H3	QOJJUFMTEHOTMP-UHFFFAOYSA-N	403.403				lincs	LSM-3094;	;formula	C24H18FNO4
chebi:15899		chebi:332	chebi:18674	chebi:10989		(R)-5-diphosphomevalonic acid		InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/t6-/m1/s1	C6H14O10P2	(R)-5-Diphosphomevalonate	SIGQQUBJQXSAMW-ZCFIWIBFSA-N	308.11690	(3R)-3-hydroxy-5-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylpentanoic acid	C[C@@](O)(CCOP(O)(=O)OP(O)(O)=O)CC(O)=O	(R)-5-diphosphomevalonic acid	(R)-5-diphosphomevalonate		chebi:36952		pdbechem	DP6;	;kegg	C01143;	;knapsack	C00007615;	;formula	C6H14O10P2
chebi:46634				carbapenemcarboxylic acid		carbapenemcarboxylic acids		chebi:46633	chebi:25384		
chebi:52905				SNIR1(1-)		CC[N+]1=C(/C=C/C=C/C=C2\\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O	3-ethyl-2-[(1E,3E,5Z)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl]-1,1-dimethyl-1H-benzo[e]indolium-6,8-disulfonate	InChI=1S/C34H36IN3O7S2/c1-7-38-27-16-14-23-24(18-22(46(40,41)42)19-28(23)47(43,44)45)32(27)34(4,5)30(38)12-10-8-9-11-29-33(2,3)25-17-21(36-31(39)20-35)13-15-26(25)37(29)6/h8-19H,7,20H2,1-6H3,(H2-,36,39,40,41,42,43,44,45)/p-1	C34H35IN3O7S2	RQHQZAMFRVIDKW-UHFFFAOYSA-M	(2E)-3-ethyl-2-[(2E,4E)-5-{5-[(iodoacetyl)amino]-1,3,3-trimethyl-3H-indolium-2-yl}penta-2,4-dien-1-ylidene]-1,1-dimethyl-2,3-dihydro-1H-benzo[e]indole-6,8-disulfonate	788.69200	SNIR1 anion		chebi:33554		formula	C34H35IN3O7S2
chebi:86590				apocynol		BDRRAMWDUCXAKG-UHFFFAOYSA-N	4-hydroxy-3-methoxy-alpha-methyl benzylalcohol	C9H12O3	4-(1-hydroxyethyl)-2-methoxyphenol	168.18980	COc1cc(ccc1O)C(C)O	1-(4-hydroxy-3-methoxyphenyl)ethanol	InChI=1S/C9H12O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-6,10-11H,1-2H3		chebi:51683	chebi:22743		cas	2480-86-6;	;reaxys	2087579;	;formula	C9H12O3
chebi:88457				14,15-EpETE		(+/-)-14(15)-epoxy-5Z,8Z,11Z,17Z-eicosatetraenoate	C20H30O3	InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,12-3-,13-10-	RGZIXZYRGZWDMI-QXBXTPPVSA-N	(+/-)-14(15)-epoxy-5Z,8Z,11Z,17Z-eicosatetraenoic acid	318.451	O=C(CCC/C=C\\C/C=C\\C/C=C\\CC1C(O1)C/C=C\\CC)O	(5Z,8Z,11Z)-13-[3-[(Z)-pent-2-enyl]oxiran-2-yl]trideca-5,8,11-trienoate	(5Z,8Z,11Z)-13-[3-[(Z)-pent-2-enyl]oxiran-2-yl]trideca-5,8,11-trienoic acid	(5Z,8Z,11Z)-13-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}trideca-5,8,11-trienoic acid		chebi:61498		hmdb	HMDB10205;	;pmid	21359215;	;formula	C20H30O3
chebi:108103				N-(3-acetylphenyl)-4-[[3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide		CC(=O)C1=CC(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)NC=CC(=O)C3=CC=C(C=C3)F	FPELRVRVQZJDHZ-UHFFFAOYSA-N	C23H19FN2O4S	InChI=1S/C23H19FN2O4S/c1-16(27)18-3-2-4-21(15-18)26-31(29,30)22-11-9-20(10-12-22)25-14-13-23(28)17-5-7-19(24)8-6-17/h2-15,25-26H,1H3	438.473		chebi:76224		lincs	LSM-19480;	;formula	C23H19FN2O4S
chebi:67463				ajugapitin		InChI=1S/C29H42O10/c1-7-15(2)25(33)39-24-20(32)12-21-27(6,22-11-19-8-9-34-26(19)38-22)16(3)10-23(37-18(5)31)28(21,13-35-17(4)30)29(24)14-36-29/h8-9,15-16,19-24,26,32H,7,10-14H2,1-6H3/t15?,16-,19-,20-,21-,22+,23+,24+,26+,27+,28+,29-/m1/s1	550.63780	LHFSTOLZQVESJD-DBNYLVSFSA-N	CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1	C29H42O10	(1R,2S,3R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylbutanoate		chebi:133131	chebi:47622		pmid	21539300;	;formula	C29H42O10;	;reaxys	6759959
chebi:83715				1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin(2-)		1187.50240	LKULZYCPFBKXJL-SIWAFVFNSA-L	1'-[1-(9Z,12Z-octadecadienoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho]-3'-[1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-glycerol	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	InChI=1S/C63H114O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-30,58-60,64-65H,4-15,18,21-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/p-2/b19-16-,20-17-,28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1	(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-hydroxypropane-1,3-diyl (2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl bis(phosphate)	C63H112O16P2	1,1'-dilinoleoyl-2-oleoyl MLCL(2-)	1'-[1-linoleoyl-2-oleoyl-sn-glycero-3-phospho]-3'-[1-linoleoyl-sn-glycero-3-phospho]glycerol(2-)		chebi:64743		formula	C63H112O16P2
chebi:114035				1-[[(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		523.625	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO	C28H37N5O5	HTMGNWWTKIFEMM-UMEGOILYSA-N	InChI=1S/C28H37N5O5/c1-19-16-33(20(2)18-34)27(35)24-14-21(8-7-13-31(3)4)15-29-26(24)38-25(19)17-32(5)28(36)30-22-9-11-23(37-6)12-10-22/h9-12,14-15,19-20,25,34H,13,16-18H2,1-6H3,(H,30,36)/t19-,20-,25-/m1/s1				lincs	LSM-25467;	;formula	C28H37N5O5
chebi:126336				LSM-37902		InChI=1S/C29H35N3O5/c1-31-15-14-23-12-13-25(35-3)26(37-23)19-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23-,25-,26+/m1/s1	CN1CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	PPQNLGLVWDESKN-YUEVXQQWSA-N	505.606	C29H35N3O5		chebi:24995		lincs	LSM-37902;	;formula	C29H35N3O5
chebi:103852				1-(5-bromo-2-thiophenyl)-2-[(5-ethoxy-1-methyl-2-benzimidazolyl)thio]ethanone		CCOC1=CC2=C(C=C1)N(C(=N2)SCC(=O)C3=CC=C(S3)Br)C	411.339	C16H15BrN2O2S2	InChI=1S/C16H15BrN2O2S2/c1-3-21-10-4-5-12-11(8-10)18-16(19(12)2)22-9-13(20)14-6-7-15(17)23-14/h4-8H,3,9H2,1-2H3	UMTUPPUVIHTRPI-UHFFFAOYSA-N				lincs	LSM-15202;	;formula	C16H15BrN2O2S2
chebi:126873				N-[[(2S,3R,4R)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-[4-(3-pyridinyl)phenyl]-2-azetidinyl]methyl]-N-methylacetamide		InChI=1S/C23H27N3O3/c1-15(28)25(2)13-20-22(21(14-27)26(20)23(29)18-9-10-18)17-7-5-16(6-8-17)19-4-3-11-24-12-19/h3-8,11-12,18,20-22,27H,9-10,13-14H2,1-2H3/t20-,21+,22-/m1/s1	CC(=O)N(C)C[C@@H]1[C@H]([C@@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CN=CC=C4	C23H27N3O3	FDVJJZIWDWLSSN-BHIFYINESA-N	393.480				lincs	LSM-38436;	;formula	C23H27N3O3
chebi:68765				cytoglobosin G		532.67040	XVRIIIGIWIPYAY-JFRRKLIBSA-N	C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\\C=C\\C[C@H](C)\\C=C(C)\\[C@@H](O)[C@@H](O)CCC2=O)[C@H](O)C1=C	InChI=1S/C32H40N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19,23,25-26,28-30,33,35,37-38H,4,8,12-13,15H2,1-3H3,(H,34,39)/b10-7+,18-14+/t17-,19+,23-,25-,26-,28-,29+,30+,32+/m0/s1	C32H40N2O5	(3S,3aR,4S,6S,6aR,7E,10S,11E,13R,14S,17aR)-6,13,14-trihydroxy-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-5-methylene-3,3a,4,5,6,6a,9,10,13,14,15,16-dodecahydro-1H-cyclotrideca[d]isoindole-1,17(2H)-dione				chemspider	24671316;	;pmid	20225834;	;formula	C32H40N2O5;	;reaxys	20548378
chebi:107155				5-[[1-(4-nitrophenyl)-2-pyrrolyl]methylidene]-2-sulfanylidene-4-imidazolidinone		C14H10N4O3S	InChI=1S/C14H10N4O3S/c19-13-12(15-14(22)16-13)8-11-2-1-7-17(11)9-3-5-10(6-4-9)18(20)21/h1-8H,(H2,15,16,19,22)	C1=CN(C(=C1)C=C2C(=O)NC(=S)N2)C3=CC=C(C=C3)[N+](=O)[O-]	314.321	FMLUAKSJMUPACD-UHFFFAOYSA-N				lincs	LSM-18509;	;formula	C14H10N4O3S
chebi:74601				(16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexaenoyl-CoA		(16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexaenoyl-coenzyme A	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(16Z,19Z,22Z,25Z,28Z,31Z)-3-ketotetratriacontahexaenoyl-CoA	(16Z,19Z,22Z,25Z,28Z,31Z)-3-ketotetratriacontahexaenoyl-coenzyme A	3-oxo-all-cis-(omega-3)-tetratriacontahexaenoyl-CoA	1260.31000	3-oxo-C34:6(omega-3)-CoA	InChI=1S/C55H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,41-42,44,48-50,54,66-67H,4,7,10,13,16,19,22-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t44-,48-,49-,50+,54-/m1/s1	C55H88N7O18P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriconta-16,19,22,25,28,31-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	DSDSWZHOYIWIQK-MPCBISQCSA-N		chebi:15489	chebi:61910	chebi:51006		formula	C55H88N7O18P3S
chebi:1800				4-chloro-2-methylphenol		4-Chloro-o-cresol	RHPUJHQBPORFGV-UHFFFAOYSA-N	InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3	4-Chloro-2-cresol	C7H7ClO	4-chloro-2-methylphenol	p-Chloro-o-cresol	2-methyl-4-chlorophenol	142.58258	Cc1cc(Cl)ccc1O	4-Chloro-2-methylphenol				cas	1570-64-5;	;kegg	C03359;	;formula	C7H7ClO
chebi:72839				1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		1-palmitoyl-2-stearoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)	(2S)-2,3-dihydroxypropyl (2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl phosphate	PG(16:0/18:0)	750.01510	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO	InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/p-1/t37-,38+/m0/s1	KBPVYRBBONZJHF-QPPIDDCLSA-M	C40H78O10P	1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)		chebi:64716		formula	C40H78O10P
chebi:96377				(2S)-4-[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-3-butyn-2-ol		562.722	C32H38N2O5S	AXBJPSYRCLUHNL-CYOUBLJMSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@H](C)O)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	InChI=1S/C32H38N2O5S/c1-23-19-34(24(2)22-35)40(37,38)32-17-14-26(11-10-25(3)36)18-30(32)39-31(23)21-33(4)20-27-12-15-29(16-13-27)28-8-6-5-7-9-28/h5-9,12-18,23-25,31,35-36H,19-22H2,1-4H3/t23-,24-,25+,31+/m1/s1				lincs	LSM-7756;	;formula	C32H38N2O5S
chebi:97232				2-fluoro-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)OC[C@H]1C)C)OC)C	C27H36FN3O4	InChI=1S/C27H36FN3O4/c1-6-13-31-15-18(2)25(34-5)16-30(4)27(33)22-12-11-20(14-24(22)35-17-19(31)3)29-26(32)21-9-7-8-10-23(21)28/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H,29,32)/t18-,19+,25-/m0/s1	HGUJNTNFLCOWHI-CEYNDMKZSA-N	485.592		chebi:24995		lincs	LSM-8611;	;formula	C27H36FN3O4
chebi:63833				(24S)-5beta-cholestane-3alpha,7alpha,24,26-tetrol		[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)CO	436.66760	KOHAQNVGTABZFS-MNABXBHASA-N	C27H48O4	5beta-cholestan-3alpha,7alpha,24(S),27-tetrol	InChI=1S/C27H48O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h16-25,28-31H,5-15H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1	(24S)-5beta-cholestane-3alpha,7alpha,24,26-tetrol		chebi:48731		formula	C27H48O4
chebi:85551				3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-)		InChI=1S/C22H30O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h8,10,12-13,16-19H,4-7,9,11H2,1-3H3,(H,24,25)/p-1/t13-,16-,17+,18-,19-,21-,22+/m0/s1	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O	341.46440	OZESBBVMFLIODA-WAMTXRNCSA-M	C22H29O3	3-oxo-23,24-bisnorchola-1,4-dien-22-oate		chebi:50160		pmid	21987574;	;formula	C22H29O3;	;metacyc	CPD-13738
chebi:47634				[(2-chloro-5-methylphenyl)\{6-[(4-\{[(2R)-3-(dimethylamino)-2-hydroxypropyl]oxy\}phenyl)amino]pyrimidin-4-yl\}amino]acetonitrile		C24H27ClN6O2	[H]O[C@@]([H])(C([H])([H])Oc1c([H])c([H])c(N([H])c2nc([H])nc(c2[H])N(c2c([H])c(c([H])c([H])c2Cl)C([H])([H])[H])C([H])([H])C#N)c([H])c1[H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]	InChI=1S/C24H27ClN6O2/c1-17-4-9-21(25)22(12-17)31(11-10-26)24-13-23(27-16-28-24)29-18-5-7-20(8-6-18)33-15-19(32)14-30(2)3/h4-9,12-13,16,19,32H,11,14-15H2,1-3H3,(H,27,28,29)/t19-/m1/s1	466.96312	FIRZNFNHYVXQPP-LJQANCHMSA-N	[(2-chloro-5-methylphenyl){6-[(4-{[(2R)-3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]pyrimidin-4-yl}amino]acetonitrile		chebi:18379		pdbechem	QQ2;	;formula	C24H27ClN6O2
chebi:29037		chebi:20883	chebi:23381		copper(3+)		63.54600	copper(3+) ion	XYNZKHQSHVOGHB-UHFFFAOYSA-N	Cu(III)	Cu(3+)	Cu3+	Cu	[Cu+3]	copper(3+)	copper(III) cation	InChI=1S/Cu/q+3		chebi:23378		formula	Cu
chebi:69476				3',4'-dihydroxyisoflavone		InChI=1S/C15H10O4/c16-12-6-5-9(7-13(12)17)11-8-19-14-4-2-1-3-10(14)15(11)18/h1-8,16-17H	254.23750	3-(3,4-dihydroxyphenyl)-4H-chromen-4-one	JGEXBQSHBMXCHX-UHFFFAOYSA-N	Oc1ccc(cc1O)-c1coc2ccccc2c1=O	C15H10O4		chebi:38755		reaxys	23198571;	;formula	C15H10O4;	;pmid	21879714	2346033
chebi:101816				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		CN1CCN(CC1)C(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	OCHDOPTVTSINTO-MDZRGWNJSA-N	419.472	C21H29N3O6	InChI=1S/C21H29N3O6/c1-23-6-8-24(9-7-23)20(26)11-15-3-4-16(19(12-25)30-15)22-21(27)14-2-5-17-18(10-14)29-13-28-17/h2,5,10,15-16,19,25H,3-4,6-9,11-13H2,1H3,(H,22,27)/t15-,16-,19+/m1/s1				lincs	LSM-13178;	;formula	C21H29N3O6
chebi:68819				alpha-D-ribose 1,5-bisphosphate		1,5-di-O-phosphono-alpha-D-ribofuranose	alpha-D-ribose 1,5-diphosphate	C5H12O11P2	310.08970	O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP(O)(O)=O)OP(O)(O)=O	alpha-D-ribofuranose 1,5-bis(dihydrogen phosphate)	AAAFZMYJJHWUPN-TXICZTDVSA-N	InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1	Ribose 1,5-bisphosphate		chebi:17994		cas	14689-84-0;	;kegg	C01151;	;hmdb	HMDB11688;	;reaxys	40197;	;formula	C5H12O11P2
chebi:94210				[4-(2-pyridinyl)-1-piperazinyl]-(3,4,5-trimethoxyphenyl)methanone		COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)C3=CC=CC=N3	357.404	FCSIXXHVPJCRTN-UHFFFAOYSA-N	InChI=1S/C19H23N3O4/c1-24-15-12-14(13-16(25-2)18(15)26-3)19(23)22-10-8-21(9-11-22)17-6-4-5-7-20-17/h4-7,12-13H,8-11H2,1-3H3	C19H23N3O4				lincs	LSM-4832;	;formula	C19H23N3O4
chebi:10118				Zinnolide		C15H18O5	COc1c2C(O)OC(=O)c2cc(OCC=C(C)C)c1C	278.301	InChI=1S/C15H18O5/c1-8(2)5-6-19-11-7-10-12(13(18-4)9(11)3)15(17)20-14(10)16/h5,7,15,17H,6H2,1-4H3	CYYPEFYKFZTPFE-UHFFFAOYSA-N	Zinnolide				cas	99257-12-2;	;kegg	C09983;	;knapsack	C00003026;	;formula	C15H18O5
chebi:34226				2,3-Bis(p-methoxyphenyl)acrylonitrile		2,3-Di(4-methoxyphenyl)acrylonitrile	GGSJIARERFIGST-RVDMUPIBSA-N	InChI=1S/C17H15NO2/c1-19-16-7-3-13(4-8-16)11-15(12-18)14-5-9-17(20-2)10-6-14/h3-11H,1-2H3/b15-11+	2,3-Bis(p-methoxyphenyl)acrylonitrile	C17H15NO2	COc1ccc(cc1)\\C=C(/C#N)c1ccc(OC)cc1	265.307				cas	6443-74-9;	;kegg	C14597;	;formula	C17H15NO2
chebi:108605				6-hydroxy-7,8-dimethoxy-4-phenyl-1-benzopyran-2-one		ABUBCBFUQXIEAU-UHFFFAOYSA-N	COC1=C(C=C2C(=CC(=O)OC2=C1OC)C3=CC=CC=C3)O	298.291	InChI=1S/C17H14O5/c1-20-16-13(18)8-12-11(10-6-4-3-5-7-10)9-14(19)22-15(12)17(16)21-2/h3-9,18H,1-2H3	C17H14O5				lincs	LSM-19999;	;formula	C17H14O5
chebi:129704				(6R,7S,8R)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C22H23FN2O4/c1-29-13-21(28)24-10-18-22(19(12-26)25(18)20(27)11-24)15-8-6-14(7-9-15)16-4-2-3-5-17(16)23/h2-9,18-19,22,26H,10-13H2,1H3/t18-,19-,22-/m0/s1	COCC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=CC=C4F	398.428	C22H23FN2O4	ZZVYHDNDRLPCJL-IPJJNNNSSA-N				lincs	LSM-41255;	;formula	C22H23FN2O4
chebi:75386				sinapoyl-isovitexin 2''-O-arabinoside		InChI=1S/C37H38O18/c1-49-22-9-15(10-23(50-2)29(22)43)3-8-26(42)53-25-14-51-37(34(48)31(25)45)55-36-33(47)30(44)24(13-38)54-35(36)28-19(41)12-21-27(32(28)46)18(40)11-20(52-21)16-4-6-17(39)7-5-16/h3-12,24-25,30-31,33-39,41,43-48H,13-14H2,1-2H3/b8-3+/t24-,25+,30-,31+,33+,34-,35+,36-,37+/m1/s1	C37H38O18	COc1cc(\\C=C\\C(=O)O[C@H]2CO[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c3c(O)cc4oc(cc(=O)c4c3O)-c3ccc(O)cc3)[C@H](O)[C@H]2O)cc(OC)c1O	AINGNBRUWGABST-OKLBKYPFSA-N	(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-2-O-{4-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-alpha-L-arabinopyranosyl}-D-glucitol	770.68680		chebi:36087		formula	C37H38O18
chebi:29090		chebi:12885	chebi:20889	chebi:4078		D-2-aminohexano-6-lactam		128.17236	D-alpha-amino-epsilon-caprolactam	C6H12N2O	(3R)-3-aminoazepan-2-one	D-2-Amino-hexano-6-lactam	N[C@@H]1CCCCNC1=O	BOWUOGIPSRVRSJ-RXMQYKEDSA-N	InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m1/s1		chebi:19471		beilstein	471536;	;kegg	C05328;	;formula	C6H12N2O
chebi:117320				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		463.503	C22H25NO8S	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)OC	XGRVZSSSNYUCOS-HBPKQZLHSA-N	InChI=1S/C22H25NO8S/c1-28-14-4-3-5-16(9-14)32(26,27)23-13-6-7-19-17(8-13)18-10-15(11-21(25)29-2)30-20(12-24)22(18)31-19/h3-9,15,18,20,22-24H,10-12H2,1-2H3/t15-,18-,20-,22+/m1/s1		chebi:35358		lincs	LSM-28769;	;formula	C22H25NO8S
chebi:90034				PS(18:0/14:1(9Z))		JYBUCUGHACUTMC-SAZJYFLDSA-N	PS(18:0/14:1)	Phosphatidylserine(32:1)	InChI=1S/C38H72NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-14-12-10-8-6-4-2/h10,12,34-35H,3-9,11,13-33,39H2,1-2H3,(H,42,43)(H,44,45)/b12-10-/t34-,35+/m1/s1	733.954	PSer(18:0/14:1w5)	[H][C@](COP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])(=O)O)(C(O)=O)N	PS(32:1)	PSer(18:0/14:1)	(2S)-2-amino-3-({hydroxy[(2R)-3-(octadecanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphoryl}oxy)propanoic acid	PSer(18:0/14:1n5)	PSer(32:1)	Phosphatidylserine(18:0/14:1)	PS(18:0/14:1w5)	1-Stearoyl-2-myristoleoyl-sn-glycero-3-phosphoserine	Phosphatidylserine(18:0/14:1n5)	Phosphatidylserine(18:0/14:1w5)	PS(18:0/14:1n5)	C38H72NO10P		chebi:18303		hmdb	HMDB12375;	;pmid	20671299;	;formula	C38H72NO10P
chebi:106197				(2R)-2-[(4S,5R)-8-bromo-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C15H23BrN2O4S/c1-10-8-18(11(2)9-19)23(20,21)15-5-4-12(16)6-13(15)22-14(10)7-17-3/h4-6,10-11,14,17,19H,7-9H2,1-3H3/t10-,11+,14-/m0/s1	C15H23BrN2O4S	JDNCUSTXITVPAM-WDMOLILDSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CNC)[C@H](C)CO	407.324		chebi:35618		lincs	LSM-17558;	;formula	C15H23BrN2O4S
chebi:131037				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		548.502	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	HSZCUBFTTZDVGX-ZENTWMBTSA-N	C28H35Cl2N3O4	InChI=1S/C28H35Cl2N3O4/c1-17-13-33(18(2)16-34)27(35)12-21-11-22(31-28(36)20-5-6-20)7-9-25(21)37-26(17)15-32(3)14-19-4-8-23(29)24(30)10-19/h4,7-11,17-18,20,26,34H,5-6,12-16H2,1-3H3,(H,31,36)/t17-,18+,26+/m1/s1		chebi:23697		lincs	LSM-42585;	;formula	C28H35Cl2N3O4
chebi:132543				fatty acid 22:5		FA 22:5	C(=O)(O)*	45.017	C22H34O2	free fatty acid 22:5		chebi:35366		formula	C22H34O2
chebi:65240				1-alkyl-2-acyl-sn-glycero-3-phosphoserine		2-acyl-1-alkyl-sn-glycero-3-phosphoserine	C7H12NO9PR2	2-acyl-1-alkyl-sn-glycero-3-phospho-L-serine	1-alkyl-2-acyl-sn-glycero-3-phospho-L-serine	N[C@@H](COP(O)(=O)OC[C@@H](CO[*])OC([*])=O)C(O)=O		chebi:68521		formula	C7H12NO9PR2
chebi:93409				N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-methylsulfonylethylamino)methyl]-4-thiazolyl]-4-quinazolinamine		InChI=1S/C28H25ClFN5O3S2/c1-40(36,37)10-9-31-14-27-35-25(16-39-27)19-5-7-24-22(12-19)28(33-17-32-24)34-21-6-8-26(23(29)13-21)38-15-18-3-2-4-20(30)11-18/h2-8,11-13,16-17,31H,9-10,14-15H2,1H3,(H,32,33,34)	598.114	C28H25ClFN5O3S2	MNNXRVSQOABRRP-UHFFFAOYSA-N	CS(=O)(=O)CCNCC1=NC(=CS1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl				lincs	LSM-3800;	;formula	C28H25ClFN5O3S2
chebi:6624				Maclurin		InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H	Maclurin	XNWPXDGRBWJIES-UHFFFAOYSA-N	Oc1cc(O)c(C(=O)c2ccc(O)c(O)c2)c(O)c1	262.215	C13H10O6		chebi:22726		cas	519-34-6;	;kegg	C09951;	;knapsack	C00003003;	;formula	C13H10O6
chebi:123059				2-[(1R,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		DDTMCUFVLBWJID-YIKCQRERSA-N	467.558	C26H33N3O5	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CN(C)C	InChI=1S/C26H33N3O5/c1-16(17-7-5-4-6-8-17)27-24(31)13-19-12-21-20-11-18(28-25(32)14-29(2)3)9-10-22(20)34-26(21)23(15-30)33-19/h4-11,16,19,21,23,26,30H,12-15H2,1-3H3,(H,27,31)(H,28,32)/t16-,19-,21-,23-,26+/m1/s1		chebi:22475		lincs	LSM-34502;	;formula	C26H33N3O5
chebi:91791				1-cyano-2-methyl-3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]guanidine		284.317	InChI=1S/C14H16N6O/c1-9-7-12(21)19-20-13(9)10-3-5-11(6-4-10)18-14(16-2)17-8-15/h3-6,9H,7H2,1-2H3,(H,19,21)(H2,16,17,18)	CC1CC(=O)NN=C1C2=CC=C(C=C2)NC(=NC)NC#N	NUHPODZZKHQQET-UHFFFAOYSA-N	C14H16N6O				lincs	LSM-1686;	;formula	C14H16N6O
chebi:9740				Tripdiolide		Tripdiolide	376.401	C20H24O7	CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C([C@@H](O)C[C@]13C)C(=O)OC4)[C@@H]2O	InChI=1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)5-10(21)12-8(6-24-15(12)22)9(17)4-11-19(20,25-11)16(18)23/h7,9-11,13-14,16,21,23H,4-6H2,1-3H3/t9-,10-,11-,13-,14-,16+,17-,18-,19+,20+/m0/s1	PUJWFVBVNFXCHZ-SQEQANQOSA-N				cas	38647-10-8;	;kegg	C09202;	;knapsack	C00003493;	;formula	C20H24O7
chebi:77098				1-stearoyl-2-linoleoyl-sn-glycero-3-phosphate(2-)		698.95110	InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37H,3-11,13,15-17,19,21-36H2,1-2H3,(H2,42,43,44)/p-2/b14-12-,20-18-/t37-/m1/s1	1-18:0-2-18:2-phosphatidate	1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate	C39H71O8P	(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propyl phosphate	QYYWMYCDFOLKKH-DAKWMOBOSA-L	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	1-octadecanoyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphate(2-)	PA 18:0/18:2(omega-6)(2-)	(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(stearoyloxy)propyl phosphate		chebi:74920		metacyc	CPD-8267;	;formula	C39H71O8P
chebi:86560				4-acetoxy benzoic acid		180.15740	4-carboxyphenyl acetate	p-hydroxybenzoic acid acetate	p-acetoxybenzoic acid	CC(=O)Oc1ccc(cc1)C(O)=O	GDBUZIKSJGRBJP-UHFFFAOYSA-N	4-(acetyloxy)benzoic acid	C9H8O4	InChI=1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12)		chebi:47622	chebi:22723		cas	2345-34-8;	;reaxys	1871997;	;formula	C9H8O4
chebi:123170				4-[4-[cyclohexyloxy(oxo)methyl]anilino]-4-oxobutanoic acid		YFICWXXIIZUJIY-UHFFFAOYSA-N	319.353	C17H21NO5	InChI=1S/C17H21NO5/c19-15(10-11-16(20)21)18-13-8-6-12(7-9-13)17(22)23-14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2,(H,18,19)(H,20,21)	C1CCC(CC1)OC(=O)C2=CC=C(C=C2)NC(=O)CCC(=O)O		chebi:48470		lincs	LSM-34612;	;formula	C17H21NO5
chebi:66452				Scutebarbatine L(rel)		QLQRVRCHRRIMMB-ZDYHSNSLSA-N	InChI=1S/C33H41NO9/c1-19(2)26(41-21(4)35)30(38)43-28-27(42-29(37)23-11-9-15-34-17-23)32(6)20(3)10-8-12-24(32)31(5,33(28,7)39)14-13-22-16-25(36)40-18-22/h9-11,13-17,19,24,26-28,39H,8,12,18H2,1-7H3/b14-13+/t24-,26?,27+,28+,31-,32+,33+/m1/s1	595.67990	[H][C@]12CCC=C(C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)C(OC(C)=O)C(C)C)[C@](C)(O)[C@]2(C)\\C=C\\C1=CC(=O)OC1	C33H41NO9		chebi:49193		pmid	18239311;	;formula	C33H41NO9
chebi:29335				oxidocarbonate(.1-)		CO	[C-]=O	28.01010	InChI=1S/CO/c1-2/q-1	CO(.-)	oxidocarbonate(.1-)	[CO](.-)	DCMZLVSOPGZIFI-UHFFFAOYSA-N				gmelin	130147;	;formula	CO
chebi:72766				fumitremorgin A		[H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](OCC=C(C)C)c3c4n([C@H](OOC(C)(C)C[C@]4([H])N1C2=O)C=C(C)C)c1cc(OC)ccc31	InChI=1S/C32H41N3O7/c1-18(2)12-14-40-28-26-21-11-10-20(39-7)16-23(21)34-25(15-19(3)4)41-42-31(5,6)17-24(27(26)34)35-29(36)22-9-8-13-33(22)30(37)32(28,35)38/h10-12,15-16,22,24-25,28,38H,8-9,13-14,17H2,1-7H3/t22-,24-,25+,28-,32+/m0/s1	579.68380	fumitremorgin A	ACGHJVZDNQZJOV-BMOJZYMJSA-N	(5R,10S,10aR,14aS,15bS)-10a-hydroxy-7-methoxy-2,2-dimethyl-10-[(3-methylbut-2-en-1-yl)oxy]-5-(2-methylprop-1-en-1-yl)-1,10,10a,14,14a,15b-hexahydro-12H-3,4-dioxa-5a,11a,15a-triazacycloocta[1,2,3-lm]indeno[5,6-b]fluorene-11,15(H,13H)-dione	C32H41N3O7		chebi:35618	chebi:25702		cas	12626-18-5;	;patent	US2002169111	US2002156015	US6878737	US2003083230;	;pmid	3415223	2881766	475667	6988091	6152472	2313930	2770054	23109474	6198505	3735799;	;formula	C32H41N3O7;	;reaxys	5421531
chebi:98200				LSM-9579		487.591	VHVNEVJWYRMESY-GNMOFYLKSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=CC=NC=C4)[C@H](C)CO	C29H33N3O4	InChI=1S/C29H33N3O4/c1-20-16-32(21(2)18-33)29(35)26-11-7-6-10-25(26)24-9-5-4-8-23(24)19-36-27(20)17-31(3)28(34)22-12-14-30-15-13-22/h4-15,20-21,27,33H,16-19H2,1-3H3/t20-,21-,27+/m1/s1		chebi:25529		lincs	LSM-9579;	;formula	C29H33N3O4
chebi:117236				N-[2-(3,4-dimethoxyphenyl)ethyl]-4-dimethoxyphosphoryl-2-(1-naphthalenyl)-5-oxazolamine		InChI=1S/C25H27N2O6P/c1-29-21-13-12-17(16-22(21)30-2)14-15-26-24-25(34(28,31-3)32-4)27-23(33-24)20-11-7-9-18-8-5-6-10-19(18)20/h5-13,16,26H,14-15H2,1-4H3	482.466	C25H27N2O6P	UNAWWFGIFCOCSS-UHFFFAOYSA-N	COC1=C(C=C(C=C1)CCNC2=C(N=C(O2)C3=CC=CC4=CC=CC=C43)P(=O)(OC)OC)OC				lincs	LSM-28685;	;formula	C25H27N2O6P
chebi:106455				(5S,6R,9R)-5-methoxy-N-(2-methoxyphenyl)-3,6,9-trimethyl-2-oxo-14-[[oxo(2-pyridinyl)methyl]amino]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=N3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC=CC=C4OC	C31H37N5O6	575.657	MAGDLAGVXKMTFQ-UMQWNRPGSA-N	InChI=1S/C31H37N5O6/c1-20-17-36(31(39)34-24-10-6-7-12-26(24)40-4)21(2)19-42-27-16-22(33-29(37)25-11-8-9-15-32-25)13-14-23(27)30(38)35(3)18-28(20)41-5/h6-16,20-21,28H,17-19H2,1-5H3,(H,33,37)(H,34,39)/t20-,21-,28-/m1/s1		chebi:24995		lincs	LSM-17814;	;formula	C31H37N5O6
chebi:125151				5'-(4-methylphenyl)-2-spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]one		CC1=CC=C(C=C1)C2=NNC3(S2)C4=CC=CC=C4NC3=O	BBMMLAFHBKDVAL-UHFFFAOYSA-N	InChI=1S/C16H13N3OS/c1-10-6-8-11(9-7-10)14-18-19-16(21-14)12-4-2-3-5-13(12)17-15(16)20/h2-9,19H,1H3,(H,17,20)	295.361	C16H13N3OS				lincs	LSM-36616;	;formula	C16H13N3OS
chebi:116735		chebi:3030		benzocaine		p-(Ethoxycarbonyl)aniline	Amben ethyl ester	CCOC(=O)c1ccc(N)cc1	Benzocaina	Benzocaine	Ethyl p-aminophenylcarboxylate	p-Ethoxycarboxylic aniline	165.18910	C9H11NO2	BLFLLBZGZJTVJG-UHFFFAOYSA-N	Benzocainum	Ethyl p-aminobenzoate	InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3	p-Carbethoxyaniline	Ethyl aminobenzoate	ethyl 4-aminobenzoate	4-aminobenzoic acid ethyl ester		chebi:36054		wikipedia	Benzocaine;	;beilstein	638434;	;lincs	LSM-5830;	;kegg	C07527	D00552;	;hmdb	HMDB04992;	;formula	C9H11NO2	165.18910;	;cas	94-09-7;	;drugbank	DB01086;	;pmid	22015737	2579237	10866370	22105694	22556388	12574744	23696166	12873507	23565580	23301559	21616561	18971079	16640711	1155304	22551703	25097477;	;reaxys	638434
chebi:81949				Alloxydim		CCC\\C(C1C(=O)CC(C)(C)C(C(=O)OC)C1=O)=N/OCC=C	323.38410	InChI=1S/C17H25NO5/c1-6-8-11(18-23-9-7-2)13-12(19)10-17(3,4)14(15(13)20)16(21)22-5/h7,13-14H,2,6,8-10H2,1,3-5H3/b18-11+	MSNWHIVXIUIVPC-WOJGMQOQSA-N	C17H25NO5		chebi:23482		cas	55634-91-8;	;kegg	C18772;	;formula	C17H25NO5
chebi:82524				Prednimustine		InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3/t27-,28-,29-,32+,33-,34-,35-/m0/s1	646.64100	HFVNWDWLWUCIHC-GUPDPFMOSA-N	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCCc1ccc(cc1)N(CCCl)CCCl	C35H45Cl2NO6				cas	29069-24-7;	;kegg	D05602	C19512;	;formula	C35H45Cl2NO6
chebi:125061				(1S,5R)-3-[(3-fluorophenyl)methyl]-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		C1[C@@H]2C([C@@H](N2)CN1CC3=CC(=CC=C3)F)C4=CC=C(C=C4)C5=CN=CN=C5	InChI=1S/C22H21FN4/c23-19-3-1-2-15(8-19)11-27-12-20-22(21(13-27)26-20)17-6-4-16(5-7-17)18-9-24-14-25-10-18/h1-10,14,20-22,26H,11-13H2/t20-,21+,22?	QVVADCIQRXNSKX-CBQGHPETSA-N	C22H21FN4	360.428				lincs	LSM-36523;	;formula	C22H21FN4
chebi:68426				beta-D-Galp-(1->4)-beta-D-Galp-(1->3)-alpha-D-GalpNAc		C20H35NO16	PQZXWXWLEXPPIT-VCSRLSTLSA-N	beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosamine	beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	Galbeta1-4Galbeta1-3GalNAcalpha	545.48900	beta-D-Gal-(1->4)-beta-D-Gal-(1->3)-alpha-D-GalNAc	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	InChI=1S/C20H35NO16/c1-5(25)21-9-17(11(27)7(3-23)33-18(9)32)37-20-15(31)13(29)16(8(4-24)35-20)36-19-14(30)12(28)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16+,17-,18+,19+,20+/m1/s1				pmid	22461008;	;formula	C20H35NO16
chebi:64735				lithium citrate (anhydrous)		InChI=1S/C6H8O7.3Li/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3	trilithium citrate	lithium citrate (anh.)	anhydrous lithium citrate	citric acid, trilithium salt	209.92300	lithium citrate	C6H5Li3O7	WJSIUCDMWSDDCE-UHFFFAOYSA-K	anh. lithium citrate	trilithium 2-hydroxypropane-1,2,3-tricarboxylate	[Li+].[Li+].[Li+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O				cas	919-16-4;	;reaxys	6674631;	;formula	C6H5Li3O7
chebi:58812				sophoraflavanone B(1-)		C20H19O5	InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/p-1/t18-/m0/s1	LPEPZZAVFJPLNZ-SFHVURJKSA-M	339.36190	(2S)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxochroman-7-olate	sophoraflavanone B anion	(2S)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-olate	CC(C)=CCc1c([O-])cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1				metacyc	CPD-9440;	;formula	C20H19O5
chebi:65815				durhamycin B		1155.23530	C56H82O25	ICFBIVXFINBMRC-SRFJPACDSA-N	InChI=1S/C56H82O25/c1-11-20(2)42-33(77-39-17-34(48(64)24(6)73-39)78-37-15-31(59)46(62)22(4)71-37)14-29-12-28-13-30(55(70-10)53(69)45(61)21(3)57)56(52(68)44(28)51(67)43(29)50(42)66)81-41-18-35(49(65)25(7)74-41)79-40-19-36(54(26(8)75-40)76-27(9)58)80-38-16-32(60)47(63)23(5)72-38/h12,14,20-26,30-32,34-41,45-49,54-57,59-67H,11,13,15-19H2,1-10H3/t20?,21?,22-,23-,24-,25-,26-,30-,31-,32-,34-,35-,36-,37+,38+,39+,40+,41+,45?,46-,47-,48-,49-,54+,55?,56-/m1/s1	[H][C@@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C(C)CC)c(O)c3c(O)c2C(=O)[C@]1([H])O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)[C@@H](OC(C)=O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(OC)C(=O)C(O)C(C)O	1-C-[(2R*,3R*)-6-(butan-2-yl)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[2,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-4-O-acetyl-2,6-dideoxy-beta-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-5-deoxy-1-O-methylpent-2-ulose		chebi:47622		pmid	12762675	12193009;	;formula	C56H82O25;	;reaxys	9250229
chebi:97750				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		InChI=1S/C25H30N2O6/c1-15(16-6-4-3-5-7-16)26-23(29)12-18-11-20-19-10-17(27-24(30)14-31-2)8-9-21(19)33-25(20)22(13-28)32-18/h3-10,15,18,20,22,25,28H,11-14H2,1-2H3,(H,26,29)(H,27,30)/t15-,18-,20+,22-,25-/m0/s1	454.516	C25H30N2O6	ALLGXHRZPBERLG-OBJXVINMSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)COC				lincs	LSM-9129;	;formula	C25H30N2O6
chebi:77474				(9Z,12Z,15Z)-octadecatrien-1-ol		264.44610	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCCO	IKYKEVDKGZYRMQ-PDBXOOCHSA-N	Linolenyl alcohol	(9Z,12Z,15Z)-octadecatrien-1-ol	(9Z,12Z,15Z)-1-octadecatrienol	(9Z,12Z,15Z)-octadecatrienyl alcohol	(9Z,12Z,15Z)-9,12,15-Octadecatrien-1-ol	C18H32O	(9Z,12Z,15Z)-octadeca-9,12,15-trien-1-ol	InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,19H,2,5,8,11-18H2,1H3/b4-3-,7-6-,10-9-		chebi:77396		cas	506-44-5;	;patent	US4209533	US4340628	US4372978;	;reaxys	2101049;	;formula	C18H32O;	;pmid	6508262	6763859	21338674	16186620
chebi:117117				N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide		232.239	CC(=O)NC1=NNC(=N1)C2=CC=CC=C2OC	C11H12N4O2	InChI=1S/C11H12N4O2/c1-7(16)12-11-13-10(14-15-11)8-5-3-4-6-9(8)17-2/h3-6H,1-2H3,(H2,12,13,14,15,16)	DQTCUSYYXMWFGW-UHFFFAOYSA-N				lincs	LSM-28564;	;formula	C11H12N4O2
chebi:98191				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridine-2-carbonyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C27H34N4O5/c1-17-14-31(27(34)22-7-5-6-12-28-22)18(2)16-36-23-13-20(29-25(32)19-8-9-19)10-11-21(23)26(33)30(3)15-24(17)35-4/h5-7,10-13,17-19,24H,8-9,14-16H2,1-4H3,(H,29,32)/t17-,18+,24+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=N4	C27H34N4O5	ICZJHRYDJKYLQD-YTZAWJCFSA-N	494.584		chebi:24995		lincs	LSM-9570;	;formula	C27H34N4O5
chebi:70065				Landomycin S		InChI=1S/C55H74O21/c1-22-15-29-17-33(58)48-49(46(29)32(57)16-22)52(63)30-9-8-10-37(47(30)53(48)64)72-43-19-35(60)55(28(7)70-43)76-45-21-39(51(62)26(5)68-45)74-41-14-12-36(24(3)66-41)71-42-18-34(59)54(27(6)69-42)75-44-20-38(50(61)25(4)67-44)73-40-13-11-31(56)23(2)65-40/h8-10,15-16,23-28,31,33-36,38-45,50-51,54-62H,11-14,17-21H2,1-7H3/t23-,24-,25+,26+,27+,28+,31-,33+,34+,35+,36-,38+,39+,40-,41-,42-,43-,44-,45-,50+,51+,54+,55+/m0/s1	WFCJJMKSDMLZFM-BCQNVFRGSA-N	1071.16350	[H][C@@]1(C[C@@H](O)[C@H](O[C@@]2([H])C[C@@]([H])(O[C@H]3CC[C@H](O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1cccc2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12	C55H74O21	(6R)-1,6-Dihydroxy-3-methyl-7,12-dioxo-5,6,7,12-tetrahydro-8-tetraphenyl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-{(2S,5S,6S)-5-[(2,6-dideoxy-4-O-{2,6-dideoxy-3-O-[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-beta-D-arabino-hexopyranosyl}-beta-D-arabino-hexopyranosyl)oxy]-6-methyltetrahydro-2H-pyran-2-yl}-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranoside				pmid	21188999;	;formula	C55H74O21
chebi:106340				N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		InChI=1S/C27H36N2O7S2/c1-6-7-8-10-22-13-14-27-25(15-22)36-26(20(2)17-29(21(3)19-30)38(27,33)34)18-28(4)37(31,32)24-12-9-11-23(16-24)35-5/h9,11-16,20-21,26,30H,6-7,17-19H2,1-5H3/t20-,21-,26+/m1/s1	564.717	C27H36N2O7S2	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)C)[C@H](C)CO	MIBYCFWLJSOUAV-YPCDYVTLSA-N		chebi:35358		lincs	LSM-17700;	;formula	C27H36N2O7S2
chebi:133619				triarathene		5-(p-chlorophenyl)-2,3-diphenylthiophene	5-(4-chlorophenyl)-2,3-diphenylthiophene	346.874	JWXZLCFGVKMEEK-UHFFFAOYSA-N	Micromite	triarathene	C22H15ClS	T-930	UBI-T930	UBIT930	S1C(=CC(=C1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=C(C=C4)Cl	InChI=1S/C22H15ClS/c23-19-13-11-17(12-14-19)21-15-20(16-7-3-1-4-8-16)22(24-21)18-9-5-2-6-10-18/h1-15H	2,3-diphenyl-5-p-chlorophenyl thiophene				agr	IND43635374;	;pesticides	triarathene;	;reaxys	13257581;	;formula	C22H15ClS;	;cas	65691-00-1
chebi:65101				2-hydroxypalmitic acid		272.42350	2-hydroxyhexadecanoic acid	InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)	CCCCCCCCCCCCCCC(O)C(O)=O	C16H32O3	JGHSBPIZNUXPLA-UHFFFAOYSA-N		chebi:15904	chebi:10283		cas	764-67-0;	;reaxys	1726516;	;pmid	25041144;	;formula	C16H32O3;	;metacyc	CPD-8475
chebi:125506				N-(2-aminophenyl)-3-pyridinecarboxamide		InChI=1S/C12H11N3O/c13-10-5-1-2-6-11(10)15-12(16)9-4-3-7-14-8-9/h1-8H,13H2,(H,15,16)	C1=CC=C(C(=C1)N)NC(=O)C2=CN=CC=C2	C12H11N3O	213.236	CEZRXCCXPZWXNX-UHFFFAOYSA-N				lincs	LSM-37011;	;formula	C12H11N3O
chebi:92234				(8R)-7-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-13,14-diol		C19H21NO2	CCCN1CCC2=CC=CC3=C2[C@H]1CC4=C3C(=C(C=C4)O)O	295.376	InChI=1S/C19H21NO2/c1-2-9-20-10-8-12-4-3-5-14-17(12)15(20)11-13-6-7-16(21)19(22)18(13)14/h3-7,15,21-22H,2,8-11H2,1H3/t15-/m1/s1	BTGAJCKRXPNBFI-OAHLLOKOSA-N				lincs	LSM-2281;	;formula	C19H21NO2
chebi:114909				N-(2-chlorophenyl)-4-(1-pyrrolyl)-1,3,5-triazin-2-amine		271.705	InChI=1S/C13H10ClN5/c14-10-5-1-2-6-11(10)17-12-15-9-16-13(18-12)19-7-3-4-8-19/h1-9H,(H,15,16,17,18)	C13H10ClN5	OQHYTNFJMHVUCY-UHFFFAOYSA-N	C1=CC=C(C(=C1)NC2=NC=NC(=N2)N3C=CC=C3)Cl				lincs	LSM-26372;	;formula	C13H10ClN5
chebi:102227				3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		C18H18FN3O4S	InChI=1S/C18H18FN3O4S/c19-12-3-1-2-11(8-12)17(25)21-14-5-4-13(26-15(14)10-23)9-16(24)22-18-20-6-7-27-18/h1-8,13-15,23H,9-10H2,(H,21,25)(H,20,22,24)/t13-,14+,15+/m1/s1	UCAVQNBXNWPRQF-ILXRZTDVSA-N	391.418	C1=CC(=CC(=C1)F)C(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=NC=CS3				lincs	LSM-13583;	;formula	C18H18FN3O4S
chebi:31203				Aminofructose 6-phosphate		259.151	C6H14NO8P	Aminofructose 6-phosphate	InChI=1S/C6H14NO8P/c7-5-4(9)3(1-14-16(11,12)13)15-6(5,10)2-8/h3-5,8-10H,1-2,7H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1	N[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC1(O)CO	KYORZMSTOXVELJ-VRPWFDPXSA-N	Amino-D-fructose 6-phosphate				kegg	C12214;	;formula	C6H14NO8P
chebi:74554				1-heptadecanoyl-sn-glycero-3-phosphate(2-)		AXKVUJMUBAXXKG-LJQANCHMSA-L	InChI=1S/C20H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25/h19,21H,2-18H2,1H3,(H2,23,24,25)/p-2/t19-/m1/s1	422.49320	(2R)-3-(heptadecanoyloxy)-2-hydroxypropyl phosphate	C20H39O7P	CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O	1-heptadecanoyl-sn-glycero-3-phosphate		chebi:57970		formula	C20H39O7P
chebi:61321				1-alkyl-3-methylimidazolium		C[n+]1ccn([*])c1	1-alkyl-3-methylimidazoliums	82.10380	C4H6N2R				formula	C4H6N2R
chebi:125749				N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide		C23H34N2O5S	CCC(=O)N(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CCCC3)[C@H](C)CO)C	450.593	InChI=1S/C23H34N2O5S/c1-5-23(27)24(4)14-21-16(2)13-25(17(3)15-26)31(28,29)22-11-10-19(12-20(22)30-21)18-8-6-7-9-18/h8,10-12,16-17,21,26H,5-7,9,13-15H2,1-4H3/t16-,17+,21-/m0/s1	NEJRRDNCCIILSE-FVJLSDCUSA-N		chebi:35618		lincs	LSM-37318;	;formula	C23H34N2O5S
chebi:77188				alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-OMe		methyl alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranoside	C21H37NO15	beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-OMe	RWKWUCRJWBOBDY-PQEMEVISSA-N	beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-OMe	CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O	InChI=1S/C21H37NO15/c1-6-11(26)13(28)15(30)20(33-6)37-18-10(22-7(2)25)19(32-3)35-9(5-24)17(18)36-21-16(31)14(29)12(27)8(4-23)34-21/h6,8-21,23-24,26-31H,4-5H2,1-3H3,(H,22,25)/t6-,8+,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+,19+,20-,21-/m0/s1	methyl alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminide	543.51620	Le(x)OMe	methyl 6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranoside				pmid	24059473;	;formula	C21H37NO15;	;reaxys	7610932
chebi:88506				PS(20:3(8Z,11Z,14Z)/16:1(9Z))		Phosphatidylserine(20:3/16:1)	1-Homo-g-linolenoyl-2-palmitoleoyl-sn-glycero-3-phosphoserine	PSer(20:3n6/16:1n7)	C42H74NO10P	PS(20:3w6/16:1w7)	1-Homo-gamma-linolenoyl-2-palmitoleoyl-sn-glycero-3-phosphoserine	JOPLYMFHYSLQEE-DTHZZQGCSA-N	PSer(36:4)	PSer(20:3w6/16:1w7)	PS(36:4)	(2S)-2-amino-3-({[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid	Phosphatidylserine(36:4)	PS(20:3/16:1)	[H][C@](COP(OC[C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])(=O)O)(C(O)=O)N	784.013	PSer(20:3/16:1)	Phosphatidylserine(20:3w6/16:1w7)	PS(20:3n6/16:1n7)	Phosphatidylserine(20:3n6/16:1n7)	InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,38-39H,3-10,12,15,19,21,23-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11-,16-14-,18-17-,22-20-/t38-,39+/m1/s1		chebi:18303		hmdb	HMDB12421;	;pmid	20671299;	;formula	C42H74NO10P
chebi:60089				3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate		InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/p-1/t7-,9+/m0/s1	3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propionate	3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoate	3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propionate	C9H11O4	O[C@H]1C=CC=C(CCC([O-])=O)[C@H]1O	RKDFGWAXBBGKMR-IONNQARKSA-M	183.18120		chebi:60087		formula	C9H11O4
chebi:72338				alpha-Kdo-(2->4)-5,6-dehydro-alpha-Kdo-OAll		prop-2-en-1-yl 3,5-dideoxy-4-O-{(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranonosyl}-6-[(1R)-1,2-dihydroxyethyl]-beta-L-glycero-hex-5-en-2-ulopyranosidonic acid	VSLYDEOWNYWHNR-YIEJHWNISA-N	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OCC=C)(OC(=C1)[C@H](O)CO)C(O)=O)C(O)=O)[C@H](O)CO	C19H28O14	InChI=1S/C19H28O14/c1-2-3-30-18(16(26)27)5-9(4-13(32-18)11(23)7-20)31-19(17(28)29)6-10(22)14(25)15(33-19)12(24)8-21/h2,4,9-12,14-15,20-25H,1,3,5-8H2,(H,26,27)(H,28,29)/t9-,10+,11+,12+,14+,15+,18+,19+/m0/s1	480.41720				pmid	23295476;	;formula	C19H28O14
chebi:98794				1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C33H43N5O4/c1-6-16-35-33(40)36-27-14-15-30-28(18-27)32(39)37(4)21-31(41-5)23(2)19-38(24(3)22-42-30)20-25-10-12-26(13-11-25)29-9-7-8-17-34-29/h7-15,17-18,23-24,31H,6,16,19-22H2,1-5H3,(H2,35,36,40)/t23-,24+,31+/m1/s1	DHPIXDXHWYRYQT-OXYPMYLPSA-N	C33H43N5O4	573.727	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C		chebi:24995		lincs	LSM-10173;	;formula	C33H43N5O4
chebi:7265				2-dimethylaminoethylphosphonic acid		(2-(Dimethylamino)ethyl)phosphonic acid	QVUUJUCAEDDQDR-UHFFFAOYSA-N	N-Dimethyl-2-aminoethylphosphonate	CN(C)CCP(O)(O)=O	InChI=1S/C4H12NO3P/c1-5(2)3-4-9(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)	2-Dimethylaminoethylphosphonate	C4H12NO3P	153.11670	[2-(dimethylamino)ethyl]phosphonic acid	N,N-dimethyl-2-aminoethylphosphonic acid				cas	14596-56-6;	;kegg	C05680;	;reaxys	1856122;	;formula	C4H12NO3P
chebi:61087				alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)-[alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)]-L-Hepp-(1->5)-alpha-Kdo		2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	InChI=1S/C50H87N2O43P/c1-12(60)52-21-24(67)22(65)17(8-56)82-43(21)93-42-40(95-96(79,80)81-3-2-51)31(74)33(14(62)5-53)86-48(42)91-39-32(75)47(87-34-13(61)4-50(78,49(76)77)94-36(34)16(64)7-55)88-35(15(63)6-54)41(39)92-46-30(73)27(70)38(20(11-59)85-46)90-45-29(72)26(69)37(19(10-58)84-45)89-44-28(71)25(68)23(66)18(9-57)83-44/h13-48,53-59,61-75,78H,2-11,51H2,1H3,(H,52,60)(H,76,77)(H,79,80)/t13-,14+,15+,16-,17-,18-,19-,20-,21-,22-,23+,24-,25+,26-,27-,28-,29-,30-,31-,32+,33-,34-,35-,36-,37+,38-,39-,40+,41-,42+,43-,44-,45+,46+,47+,48-,50-/m1/s1	[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@]2([H])[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO	KQVCZTXMANQCKU-PFZLQFBUSA-N	1435.18710	C50H87N2O43P				reaxys	4173871;	;formula	C50H87N2O43P;	;pmid	1910006
chebi:80993				S-Alkyl-thiohydroximate		163.17500	C4H7N2O3S	S-(2-Amino-2-carboxyethyl)-thiohydroximate	N[C@@H](CS\\C([*])=N/O)C(O)=O	S-Thiohydroximoyl-L-cysteine				kegg	C17262;	;formula	C4H7N2O3S
chebi:94961				2-[(3-methoxyphenyl)-oxomethyl]-3,3-bis(methylthio)-2-propenenitrile		C13H13NO2S2	279.380	FDWJVAMEZPQFCN-UHFFFAOYSA-N	InChI=1S/C13H13NO2S2/c1-16-10-6-4-5-9(7-10)12(15)11(8-14)13(17-2)18-3/h4-7H,1-3H3	COC1=CC=CC(=C1)C(=O)C(=C(SC)SC)C#N				lincs	LSM-6180;	;formula	C13H13NO2S2
chebi:32871				prolinate		114.12256	C5H8NO2	[O-]C(=O)C1CCCN1	pyrrolidine-2-carboxylate	prolinate	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1	ONIBWKKTOPOVIA-UHFFFAOYSA-M	proline anion	pro(-)		chebi:33558		beilstein	5387795;	;gmelin	50151;	;reaxys	5387795;	;formula	C5H8NO2
chebi:113959				N-[[(4S,5R)-8-(3-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-pyridinecarboxamide		InChI=1S/C28H30N4O5S/c1-19-16-32(20(2)18-33)38(35,36)27-8-7-24(23-6-4-5-21(13-23)15-29)14-25(27)37-26(19)17-31(3)28(34)22-9-11-30-12-10-22/h4-14,19-20,26,33H,16-18H2,1-3H3/t19-,20+,26-/m0/s1	C28H30N4O5S	VWUCQBGGJOIZNN-UNVFRBQDSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)C(=O)C4=CC=NC=C4)[C@H](C)CO	534.629		chebi:25529		lincs	LSM-25391;	;formula	C28H30N4O5S
chebi:95828				N-[[(2R,3S)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		XXZIILLLBOPLBY-XWQURZDVSA-N	480.557	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@H]1CN(C)C(=O)CC3=CC=NC=C3)[C@@H](C)CO	C26H32N4O5	InChI=1S/C26H32N4O5/c1-17-14-30(18(2)16-31)26(34)22-11-21(6-5-19(3)32)13-28-25(22)35-23(17)15-29(4)24(33)12-20-7-9-27-10-8-20/h7-11,13,17-19,23,31-32H,12,14-16H2,1-4H3/t17-,18-,19+,23-/m0/s1		chebi:35618		lincs	LSM-7207;	;formula	C26H32N4O5
chebi:69005				dysolenticin H		484.66740	C30H44O5	CC1(C)O[C@H]1C(=O)CC([C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(O)=O	AMRCICCVHDCFMF-QEUZUSFHSA-N	(13alpha,14beta,17alpha,20xi,24R)-21-hydroxy-21,23-dioxo-24,25-epoxylanost-7-en-3-one	InChI=1S/C30H44O5/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)32)11-15-29(6)18(10-14-30(20,29)7)17(25(33)34)16-21(31)24-27(3,4)35-24/h8,17-19,22,24H,9-16H2,1-7H3,(H,33,34)/t17?,18-,19-,22-,24-,28+,29-,30+/m0/s1		chebi:32955	chebi:36130		chemspider	26616751;	;pmid	21954912;	;formula	C30H44O5;	;reaxys	22011337
chebi:91689				(4S,4aS,6S,12aS)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide		RNPLSXLZRGPQCU-NRIWTTEBSA-N	C22H23ClN2O8	478.880	InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,11,13,15,26,32-33H,6H2,1-3H3,(H2,24,31)/t7?,8-,11?,13?,15-,21-,22-/m0/s1	C[C@@]1(C2C[C@H]3[C@@H](C(=O)C(C(=O)[C@]3(C(=O)C2C(=O)C4=C(C=CC(=C41)Cl)O)O)C(=O)N)N(C)C)O				lincs	LSM-1534;	;formula	C22H23ClN2O8
chebi:66388				microspinosamide		InChI=1S/C75H109BrN18O22S/c1-12-75(9,10)59(91-67(107)58(74(6,7)8)90-66(106)51-22-17-31-94(51)71(111)56(89-60(100)38(4)82-36-95)57(99)40-23-25-42(76)26-24-40)68(108)84-46(32-41-34-81-44-19-14-13-18-43(41)44)62(102)83-45(20-15-29-80-73(78)79)61(101)86-48(35-117(113,114)115)63(103)88-55-39(5)116-72(112)47(33-53(97)98)85-65(105)50-21-16-30-93(50)70(110)54(37(2)3)87-64(104)49(27-28-52(77)96)92(11)69(55)109/h13-14,18-19,23-26,34,36-39,45-51,54-59,81,99H,12,15-17,20-22,27-33,35H2,1-11H3,(H2,77,96)(H,82,95)(H,83,102)(H,84,108)(H,85,105)(H,86,101)(H,87,104)(H,88,103)(H,89,100)(H,90,106)(H,91,107)(H,97,98)(H4,78,79,80)(H,113,114,115)/t38-,39-,45+,46-,47-,48-,49+,50+,51+,54-,55+,56?,57?,58+,59-/m1/s1	C75H109BrN18O22S	N-formyl-D-alanyl-4-bromo-beta-hydroxyphenylalanyl-L-prolyl-3-methyl-D-valyl-3-methyl-L-isoleucyl-D-tryptophyl-L-arginyl-N-[(3R,6R,7S,10S,13R,18aS)-10-(3-amino-3-oxopropyl)-3-(carboxymethyl)-6,9-dimethyl-1,4,8,11,14-pentaoxo-13-(propan-2-yl)hexadecahydro-6H-pyrrolo[2,1-f][1,4,7,10,13]oxatetraazacyclohexadecin-7-yl]-3-sulfo-D-alaninamide	CCC(C)(C)[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)[C@@H](C)NC=O)C(O)c1ccc(Br)cc1)C(C)(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](CS(O)(=O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@H](CCC(N)=O)N(C)C1=O)C(C)C	1726.74400	GUGALNGMVNRENE-DPOFQXJLSA-N		chebi:33551	chebi:35213		reaxys	8825233;	;formula	C75H109BrN18O22S;	;pmid	20411126	11170684
chebi:106253				N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C26H37N3O5/c1-18-15-29(19(2)17-30)26(32)22-13-20(9-8-12-33-4)14-27-24(22)34-23(18)16-28(3)25(31)21-10-6-5-7-11-21/h13-14,18-19,21,23,30H,5-7,10-12,15-17H2,1-4H3/t18-,19-,23-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)C3CCCCC3)[C@@H](C)CO	471.590	C26H37N3O5	LMEKMJWGWXFVOU-YDHSSHFGSA-N		chebi:35618		lincs	LSM-17614;	;formula	C26H37N3O5
chebi:84510				2-all-trans-nonaprenylphenol		2-nonaprenylphenol	InChI=1S/C51H78O/c1-41(2)21-13-22-42(3)23-14-24-43(4)25-15-26-44(5)27-16-28-45(6)29-17-30-46(7)31-18-32-47(8)33-19-34-48(9)35-20-36-49(10)39-40-50-37-11-12-38-51(50)52/h11-12,21,23,25,27,29,31,33,35,37-39,52H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-39+	2-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]phenol	707.16440	MQWDEJWAPBLVSY-SSRAZKMSSA-N	C51H78O	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1ccccc1O	2-all-trans-nonaprenylphenol		chebi:1269		reaxys	2343343;	;formula	C51H78O;	;metacyc	CPD-9863
chebi:102212				LSM-13570		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@H](C4=CC=CC=C4)OC)[C@H](C)CO	InChI=1S/C32H38N2O5/c1-22-18-34(23(2)20-35)31(36)28-17-11-10-16-27(28)26-15-9-8-14-25(26)21-39-29(22)19-33(3)32(37)30(38-4)24-12-6-5-7-13-24/h5-17,22-23,29-30,35H,18-21H2,1-4H3/t22-,23-,29-,30+/m1/s1	DVGPQCDULGSEFB-ALIATHRISA-N	530.656	C32H38N2O5		chebi:22160		lincs	LSM-13570;	;formula	C32H38N2O5
chebi:34563				Benzo[a]pyrene-7,8-oxide		InChI=1S/C20H12O/c1-2-11-4-5-13-10-16-14(8-9-17-20(16)21-17)15-7-6-12(3-1)18(11)19(13)15/h1-10,17,20H	Benzo[a]pyrene-7,8-epoxide	C20H12O	268.309	Benzo[a]pyrene-7,8-oxide	O1C2C=Cc3c(cc4ccc5cccc6ccc3c4c56)C12	OLLMQFHYRYHKTD-UHFFFAOYSA-N				cas	36504-65-1;	;kegg	C14850;	;formula	C20H12O
chebi:77468				pentadecan-1-ol		C15H32O	1-pentadecanol	pentadecan-1-ol	n-1-Pentadecanol	Pentadecyl alcohol	REIUXOLGHVXAEO-UHFFFAOYSA-N	n-Pentadecanol	228.41400	CCCCCCCCCCCCCCCO	InChI=1S/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3		chebi:77396		pmid	22260222	20491078;	;hmdb	HMDB13299;	;formula	C15H32O;	;cas	629-76-5;	;metacyc	CPD-11595;	;reaxys	1700695
chebi:131890				5-aminopentyl alpha-L-rhamnoside		MBWMYWWCJUUBST-FBDQPXRJSA-N	C11H23NO5	O([C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)CCCCCN	5-aminopentyl 6-deoxy-alpha-L-mannoside	249.304	5-aminopentyl 6-deoxy-alpha-L-mannopyranoside	5-aminopentyl alpha-L-rhamnopyranoside	InChI=1S/C11H23NO5/c1-7-8(13)9(14)10(15)11(17-7)16-6-4-2-3-5-12/h7-11,13-15H,2-6,12H2,1H3/t7-,8-,9+,10+,11+/m0/s1				pmid	27091615;	;formula	C11H23NO5;	;reaxys	23330011
chebi:125030				3-[4-[(1R,5S)-3-(2-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile		CC1=CC=CC=C1S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	BJJUXPOPPBAHSF-HCGNOCCLSA-N	C25H23N3O2S	InChI=1S/C25H23N3O2S/c1-17-5-2-3-8-24(17)31(29,30)28-15-22-25(23(16-28)27-22)20-11-9-19(10-12-20)21-7-4-6-18(13-21)14-26/h2-13,22-23,25,27H,15-16H2,1H3/t22-,23+,25?	429.536		chebi:18379		lincs	LSM-36492;	;formula	C25H23N3O2S
chebi:129597				N'-(2-aminophenyl)-N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		649.865	C37H55N5O5	GJYWPGQZJRIMRE-HKQNKLGGSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	InChI=1S/C37H55N5O5/c1-26-22-42(27(2)25-43)37(46)21-29-20-30(18-19-33(29)47-34(26)24-41(3)23-28-12-6-4-7-13-28)39-35(44)16-8-5-9-17-36(45)40-32-15-11-10-14-31(32)38/h10-11,14-15,18-20,26-28,34,43H,4-9,12-13,16-17,21-25,38H2,1-3H3,(H,39,44)(H,40,45)/t26-,27+,34-/m1/s1				lincs	LSM-41148;	;formula	C37H55N5O5
chebi:70079				Etrogol		InChI=1S/C13H18O2/c1-11(2)8-10-15-13-5-3-12(4-6-13)7-9-14/h3-6,8,14H,7,9-10H2,1-2H3	CC(C)=CCOc1ccc(CCO)cc1	IBVFUNAQXWFZQB-UHFFFAOYSA-N	C13H18O2	2-(4-(3-methylbut-2-enyloxy)phenyl)ethanol	206.28080		chebi:30879		pmid	21162532;	;formula	C13H18O2
chebi:125867				LSM-37434		C[C@@H]1C(=O)N(CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)10-9-16-6-8-19(28-4)20(30-16)13-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16-,19+,20+/m1/s1	415.484	QGQQBUILFZGYME-NLCWTHGUSA-N	C22H29N3O5		chebi:24995		lincs	LSM-37434;	;formula	C22H29N3O5
chebi:122011				2-[5-[(2-methoxy-1-naphthalenyl)methylidene]-4-oxo-3-[2-oxo-2-(2-oxolanylmethylamino)ethyl]-2-thiazolidinylidene]acetic acid ethyl ester		LOZNKRXXJGRBGK-UHFFFAOYSA-N	InChI=1S/C26H28N2O6S/c1-3-33-25(30)14-24-28(16-23(29)27-15-18-8-6-12-34-18)26(31)22(35-24)13-20-19-9-5-4-7-17(19)10-11-21(20)32-2/h4-5,7,9-11,13-14,18H,3,6,8,12,15-16H2,1-2H3,(H,27,29)	496.577	CCOC(=O)C=C1N(C(=O)C(=CC2=C(C=CC3=CC=CC=C32)OC)S1)CC(=O)NCC4CCCO4	C26H28N2O6S				lincs	LSM-33454;	;formula	C26H28N2O6S
chebi:124011				(3R,9S,10S)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		InChI=1S/C25H43N3O4/c1-18-15-28(19(2)17-29)25(30)22-14-21(27(6)7)11-12-23(22)32-20(3)10-8-9-13-31-24(18)16-26(4)5/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19+,20+,24+/m0/s1	C25H43N3O4	PQNWFIFCFFWMJI-UECWXEIQSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C	449.628		chebi:24995		lincs	LSM-35453;	;formula	C25H43N3O4
chebi:114302				4-[1-oxo-2-(1-piperidinyl)ethyl]-9-phenylmethoxy-2,3-dihydro-1H-[1]benzopyrano[3,4-b]pyridin-5-one		InChI=1S/C26H28N2O4/c29-24(17-27-13-5-2-6-14-27)28-15-7-10-21-22-16-20(31-18-19-8-3-1-4-9-19)11-12-23(22)32-26(30)25(21)28/h1,3-4,8-9,11-12,16H,2,5-7,10,13-15,17-18H2	C1CCN(CC1)CC(=O)N2CCCC3=C2C(=O)OC4=C3C=C(C=C4)OCC5=CC=CC=C5	432.513	C26H28N2O4	XWDHDYOHHPDPOC-UHFFFAOYSA-N				lincs	LSM-25762;	;formula	C26H28N2O4
chebi:61401				L-alanyl-gamma-D-glutamyl-meso-diaminopimelate(1-)		L-alanyl-gamma-D-glutamyl-diaminopimelate	InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/p-1/t7-,8-,9+,10+/m0/s1	L-alanyl-gamma-D-glutamyl-meso-diaminopimelate anion	C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O	L-alanyl-D-glutamyl-diaminopimelate anion	L-alanyl-gamma-D-glutamyl-meso-diaminopimelate	L-Ala-gamma-D-Glu-meso-Dap(1-)	(2S,6R)-2-azaniumyl-6-{[(4R)-4-{[(2S)-2-azaniumylpropanoyl]amino}-4-carboxylatobutanoyl]amino}heptanedioate	FMNCPUGORYYCEM-AXTSPUMRSA-M	C15H25N4O8	389.38100				metacyc	L-ALA-GAMMA-D-GLU-DAP;	;formula	C15H25N4O8
chebi:92237				2-[[1-[(3-chlorophenyl)methyl]-3-indolyl]sulfonyl]-N-(5-methyl-3-isoxazolyl)acetamide		443.905	BYFJVTLVJDOCMV-UHFFFAOYSA-N	C21H18ClN3O4S	CC1=CC(=NO1)NC(=O)CS(=O)(=O)C2=CN(C3=CC=CC=C32)CC4=CC(=CC=C4)Cl	InChI=1S/C21H18ClN3O4S/c1-14-9-20(24-29-14)23-21(26)13-30(27,28)19-12-25(18-8-3-2-7-17(18)19)11-15-5-4-6-16(22)10-15/h2-10,12H,11,13H2,1H3,(H,23,24,26)				lincs	LSM-2285;	;formula	C21H18ClN3O4S
chebi:96893				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		AIDUMHXRFRBIIP-YDHSSHFGSA-N	459.583	InChI=1S/C24H37N5O4/c1-18-12-29(19(2)16-30)24(31)10-7-11-28-14-21(25-26-28)17-33-23(18)15-27(3)13-20-8-5-6-9-22(20)32-4/h5-6,8-9,14,18-19,23,30H,7,10-13,15-17H2,1-4H3/t18-,19-,23-/m0/s1	C24H37N5O4	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3OC)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8272;	;formula	C24H37N5O4
chebi:91831				2-(4-bromophenyl)propanoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester		352.266	GHDWIFTUSXQYGK-UHFFFAOYSA-N	C17H22BrNO2	InChI=1S/C17H22BrNO2/c1-11(12-3-5-13(18)6-4-12)17(20)21-16-9-14-7-8-15(10-16)19(14)2/h3-6,11,14-16H,7-10H2,1-2H3	CC(C1=CC=C(C=C1)Br)C(=O)OC2CC3CCC(C2)N3C				lincs	LSM-1747;	;formula	C17H22BrNO2
chebi:8428				procainamide		4-amino-N-[2-(diethylamino)ethyl]benzamide	procainamida	REQCZEXYDRLIBE-UHFFFAOYSA-N	Procainamide	procainamide	235.32546	InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)	Biocoryl	procainamidum	C13H21N3O	p-Aminobenzoic diethylaminoethylamide	p-Amino-N-(2-diethylaminoethyl)benzamide	CCN(CC)CCNC(=O)c1ccc(N)cc1		chebi:22702		wikipedia	Procainamide;	;beilstein	2214285;	;lincs	LSM-3681;	;kegg	C07401	D08421;	;formula	C13H21N3O;	;cas	51-06-9;	;drugbank	DB01035;	;pmid	2494958
chebi:96820				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C)[C@@H](C)CO	C24H37N5O3	443.583	WGPDLCVCGOLGPE-ZRCGQRJVSA-N	InChI=1S/C24H37N5O3/c1-18-7-9-21(10-8-18)14-27(4)15-23-19(2)13-28(20(3)16-30)24(31)6-5-11-29-22(17-32-23)12-25-26-29/h7-10,12,19-20,23,30H,5-6,11,13-17H2,1-4H3/t19-,20+,23-/m1/s1		chebi:24995		lincs	LSM-8199;	;formula	C24H37N5O3
chebi:3918				crocetin		C20H24O4	CC(\\C=C\\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(\\C)C(O)=O	PANKHBYNKQNAHN-MQQNZMFNSA-N	8,8'-diapo-psi,psi-carotenedioic acid	Crocetin	8,8'-diapocarotene-8,8'-dioic acid	8,8'-diapocarotenedioic acid	trans-crocetin	InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+	(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid	8,8'-diapo-8,8'-carotenedioic acid	328.40220		chebi:35692	chebi:35311		wikipedia	Crocetin;	;cas	27876-94-4;	;kegg	C08588;	;formula	C20H24O4;	;lipid_maps_instance	LMPR0104010020;	;beilstein	1715455;	;metacyc	CPD-8662;	;reaxys	1715455;	;knapsack	C00003768;	;pmid	21466430	12065218	19358927	21031628	20041429	16272698	21741458	21224437	15605174	20854811	20803418	21112749
chebi:72717				1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium		1,3-dimethyl-2-[(2-oxopropyl)sulfanyl]-1H-imidazol-3-ium	1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium cation	185.26700	C8H13N2OS	CC(=O)CSc1n(C)cc[n+]1C	VQLITXBUXQZTRP-UHFFFAOYSA-N	InChI=1S/C8H13N2OS/c1-7(11)6-12-8-9(2)4-5-10(8)3/h4-5H,6H2,1-3H3/q+1				formula	C8H13N2OS
chebi:107380				(3aR,6aS)-3-(2-chlorophenyl)-5-(2,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]isoxazole-4,6-dione		C19H15ClN2O5	386.786	InChI=1S/C19H15ClN2O5/c1-25-10-7-8-14(26-2)13(9-10)22-18(23)15-16(21-27-17(15)19(22)24)11-5-3-4-6-12(11)20/h3-9,15,17H,1-2H3/t15-,17+/m1/s1	AVMJNCJSYBFURN-WBVHZDCISA-N	COC1=CC(=C(C=C1)OC)N2C(=O)[C@H]3[C@@H](C2=O)ON=C3C4=CC=CC=C4Cl				lincs	LSM-18734;	;formula	C19H15ClN2O5
chebi:93509				(8aR,12aS,13aS)-12-ethylsulfonyl-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine		C19H28N2O3S	CCS(=O)(=O)N1CCC[C@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C=C(C=C4)OC	UMGBFFAJXFXOIL-MNEFBYGVSA-N	364.504	InChI=1S/C19H28N2O3S/c1-3-25(22,23)21-9-4-5-15-13-20-10-8-14-11-16(24-2)6-7-17(14)19(20)12-18(15)21/h6-7,11,15,18-19H,3-5,8-10,12-13H2,1-2H3/t15-,18+,19+/m1/s1				lincs	LSM-3932;	;formula	C19H28N2O3S
chebi:108119				1-methyl-2-[(4-methyl-1-piperidinyl)methyl]-3-indolecarbonitrile		C17H21N3	QPRAWRACYHQMTB-UHFFFAOYSA-N	267.369	InChI=1S/C17H21N3/c1-13-7-9-20(10-8-13)12-17-15(11-18)14-5-3-4-6-16(14)19(17)2/h3-6,13H,7-10,12H2,1-2H3	CC1CCN(CC1)CC2=C(C3=CC=CC=C3N2C)C#N				lincs	LSM-19496;	;formula	C17H21N3
chebi:26192				polyoxin A		polyoxin A		chebi:26194		formula	
chebi:68007				lehualide G		COc1c(O)c(C)c(C\\C=C(/C)CCCCCCCCc2ccccc2)oc1=O	C25H34O4	InChI=1S/C25H34O4/c1-19(17-18-22-20(2)23(26)24(28-3)25(27)29-22)13-9-6-4-5-7-10-14-21-15-11-8-12-16-21/h8,11-12,15-17,26H,4-7,9-10,13-14,18H2,1-3H3/b19-17+	HDTIRSDZUHKVQB-HTXNQAPBSA-N	398.53510	4-hydroxy-3-methoxy-5-methyl-6-[(2E)-3-methyl-11-phenylundec-2-en-1-yl]-2H-pyran-2-one		chebi:75885	chebi:25698		reaxys	21452357;	;formula	C25H34O4;	;pmid	21351759
chebi:120685				4-(4-methoxyphenyl)sulfonyl-N-(phenylmethyl)-1-piperazinecarboxamide		JMOSWCSUAXXELA-UHFFFAOYSA-N	C19H23N3O4S	389.470	COC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)NCC3=CC=CC=C3	InChI=1S/C19H23N3O4S/c1-26-17-7-9-18(10-8-17)27(24,25)22-13-11-21(12-14-22)19(23)20-15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,20,23)		chebi:35358		lincs	LSM-32127;	;formula	C19H23N3O4S
chebi:78589				2-O,3-dimethylflaviolin-7-olate		233.19740	InChI=1S/C12H10O5/c1-5-10(15)9-7(11(16)12(5)17-2)3-6(13)4-8(9)14/h3-4,13-14H,1-2H3/p-1	COC1=C(C)C(=O)c2c(O)cc([O-])cc2C1=O	2-O,3-dimethylflaviolin	4-hydroxy-7-methoxy-6-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-olate	C12H9O5	MMVQTVRCJUHCSV-UHFFFAOYSA-M	2-methoxy-3-methylflaviolin-7-olate				metacyc	CPD-16658;	;formula	C12H9O5;	;pmid	20937800
chebi:57585				discadenine zwitterion		304.34760	CC(C)=CCNc1ncn(CC[C@H]([NH3+])C([O-])=O)c2ncnc12	C14H20N6O2	(2S)-2-azaniumyl-4-{6-[(3-methylbut-2-en-1-yl)amino]-3H-purin-3-yl}butanoate	KGVAAXZLUAKZEO-JTQLQIEISA-N	InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/t10-/m0/s1				formula	C14H20N6O2
chebi:77961				1,2-dioctanoyl-sn-glycerol 3-diphosphate		C19H38O11P2	CCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(O)=O)OC(=O)CCCCCCC	InChI=1S/C19H38O11P2/c1-3-5-7-9-11-13-18(20)27-15-17(16-28-32(25,26)30-31(22,23)24)29-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,25,26)(H2,22,23,24)/t17-/m1/s1	(2R)-3-{[hydroxy(phosphonooxy)phosphoryl]oxy}propane-1,2-diyl dioctanoate	504.44590	1,2-dioctanoyl-sn-glycerol 3-pyrophosphate	MBDSUZSCJLRKPC-QGZVFWFLSA-N		chebi:59998	chebi:87657		reaxys	10219543;	;formula	C19H38O11P2
chebi:130340				2-cyclopropyl-1-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		C1CC1CC(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4=CC=CC=N4)CO)C5=CC=CC=C5	377.480	InChI=1S/C23H27N3O2/c27-14-20-22(18-6-2-1-3-7-18)23(26(20)13-19-8-4-5-11-24-19)15-25(16-23)21(28)12-17-9-10-17/h1-8,11,17,20,22,27H,9-10,12-16H2/t20-,22+/m0/s1	WUXVANVITFJQQY-RBBKRZOGSA-N	C23H27N3O2				lincs	LSM-41889;	;formula	C23H27N3O2
chebi:97243				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C27H31N3O7/c1-29-6-8-30(9-7-29)25(32)13-18-12-20-19-11-17(3-5-21(19)37-26(20)24(14-31)36-18)28-27(33)16-2-4-22-23(10-16)35-15-34-22/h2-5,10-11,18,20,24,26,31H,6-9,12-15H2,1H3,(H,28,33)/t18-,20+,24-,26-/m1/s1	509.552	CN1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	C27H31N3O7	WXTNJIBEBHTDAA-DJKZJWHWSA-N				lincs	LSM-8622;	;formula	C27H31N3O7
chebi:28170		chebi:20090	chebi:1563		3-Isochromanone		3-isochromanone	148.159	3-Isochromanone	isochroman-3-one	InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2	ILHLUZUMRJQEAH-UHFFFAOYSA-N	C9H8O2	O=C1Cc2ccccc2CO1				cas	4385-35-7;	;um-bbd_compid	c0403;	;kegg	C07728;	;formula	C9H8O2
chebi:89134				PI(20:3(5Z,8Z,11Z)/18:2(9Z,12Z))		PIno(20:3n9/18:2n6)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	PIno(20:3w9/18:2w6)	Phosphatidylinositol(20:3n9/18:2n6)	[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	1-(5Z,8Z,11Z-Eicosatrienoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(20:3/18:2)	InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21-23,27,29,39,42-47,50-54H,3-11,13,15-16,20,24-26,28,30-38H2,1-2H3,(H,55,56)/b14-12-,19-17-,21-18-,23-22-,29-27-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	LFLTUEYGXIOFMJ-UBPNAFHNSA-N	PI(20:3w9/18:2w6)	PIno(38:5)	PI(38:5)	Phosphatidylinositol(20:3w9/18:2w6)	1-Meadoyl-2-linoleoyl-sn-glycero-3-phosphoinositol	PI(20:3/18:2)	885.114	C47H81O13P	PI(20:3n9/18:2n6)	Phosphatidylinositol(20:3/18:2)	Phosphatidylinositol(38:5)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09883;	;metacyc	Phosphatidylinositols;	;formula	C47H81O13P;	;pmid	20671299
chebi:15897		chebi:12537	chebi:21485	chebi:7099		N-(long-chain-acyl)ethanolamine		C3H6NO2R	N-(long-chain-acyl)ethanolamine	OCCNC([*])=O		chebi:29348	chebi:52640		formula	C3H6NO2R
chebi:95412				1-(4-fluorophenyl)-3-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		586.739	InChI=1S/C32H47FN4O5/c1-6-16-36(5)20-30-22(2)19-37(23(3)21-38)31(39)28-18-27(35-32(40)34-26-12-10-25(33)11-13-26)14-15-29(28)42-24(4)9-7-8-17-41-30/h10-15,18,22-24,30,38H,6-9,16-17,19-21H2,1-5H3,(H2,34,35,40)/t22-,23-,24-,30+/m1/s1	ZDZLFJDSEKLXNO-KJMNMTOCSA-N	C32H47FN4O5	CCCN(C)C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@H](C)CO)C		chebi:24995		lincs	LSM-6791;	;formula	C32H47FN4O5
chebi:103419				1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		KNZOATPLJIEOET-IFOBJOEFSA-N	C28H48N4O5	520.706	InChI=1S/C28H48N4O5/c1-19(2)29-28(35)31(8)17-26-20(3)16-32(21(4)18-33)27(34)24-15-23(30(6)7)12-13-25(24)37-22(5)11-9-10-14-36-26/h12-13,15,19-22,26,33H,9-11,14,16-18H2,1-8H3,(H,29,35)/t20-,21-,22+,26-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14763;	;formula	C28H48N4O5
chebi:113958				(2S)-2-[(4R,5R)-8-(3-cyclopentylprop-1-ynyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C26H40N2O4S	476.674	LJUASEIATGHWBE-CZSZKKDXSA-N	CCCN(C)C[C@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CCC3CCCC3)[C@@H](C)CO)C	InChI=1S/C26H40N2O4S/c1-5-15-27(4)18-25-20(2)17-28(21(3)19-29)33(30,31)26-14-13-23(16-24(26)32-25)12-8-11-22-9-6-7-10-22/h13-14,16,20-22,25,29H,5-7,9-11,15,17-19H2,1-4H3/t20-,21+,25+/m1/s1		chebi:35618		lincs	LSM-25390;	;formula	C26H40N2O4S
chebi:87608				(16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid		16Z,19Z,22Z,25Z,28Z-tetratriacontapentaenoic acid	ASKJBTPRRSQTPM-WMPRHZDHSA-N	34:5(w6)	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCC(O)=O	498.82310	34:5(16Z,19Z,22Z,25Z,28Z)	(16Z,19Z,22Z,25Z,28Z)-tetratriaconta-16,19,22,25,28-pentaenoic acid	C34H58O2	InChI=1S/C34H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-33H2,1H3,(H,35,36)/b7-6-,10-9-,13-12-,16-15-,19-18-		chebi:36009	chebi:78932		formula	C34H58O2;	;lipid_maps_instance	LMFA01030849
chebi:28458		chebi:4253	chebi:21102		D-talose		D-Talose	D-talo-Hexose	D-talo-hexose	D-talose	C6H12O6		chebi:17608	chebi:37710		cas	2595-98-4;	;patent	US2010222285	KR20090081435;	;kegg	C06467;	;pmid	19362721	18984017	9568372	20541111	15632978	1325421	21215963;	;formula	C6H12O6
chebi:17074		chebi:14043	chebi:3986	chebi:23441		cycasin		YHLRMABUJXBLCK-IRCVIWNGSA-N	Methylazoxymethanol glucoside	C\\[N+]([O-])=N/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	Cycasin	252.22192	beta-D-Glucosyloxyazoxymethane	InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9+/t4-,5-,6+,7-,8-/m1/s1	C8H16N2O7	Methylazoxymethyl-b-D-glucopyranoside	(methyl-ONN-azoxy)methyl beta-D-glucopyranoside		chebi:22798		cas	14901-08-7;	;kegg	C01418;	;knapsack	C00001535;	;formula	C8H16N2O7
chebi:71739				phosphatidylethanolamine 38:6 zwitterion		C43H74NO8P	PE 38:6	764.0233	phosphatidylethanolamine(38:6)	PE(38:6)	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O		chebi:64612		formula	C43H74NO8P
chebi:117406				2-[(1S,3R,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		InChI=1S/C27H40N4O5/c32-17-24-26-22(15-20(35-24)16-25(33)28-10-13-31-11-4-1-5-12-31)21-14-19(8-9-23(21)36-26)30-27(34)29-18-6-2-3-7-18/h8-9,14,18,20,22,24,26,32H,1-7,10-13,15-17H2,(H,28,33)(H2,29,30,34)/t20-,22+,24+,26-/m1/s1	C27H40N4O5	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5	500.631	GOWTXMJXNJEOKH-GRTAZNFBSA-N				lincs	LSM-28855;	;formula	C27H40N4O5
chebi:111724				1-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-cyclohexylurea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO	621.190	InChI=1S/C30H41ClN4O6S/c1-20-17-35(21(2)19-36)29(37)16-22-15-25(33-30(38)32-24-7-5-4-6-8-24)11-14-27(22)41-28(20)18-34(3)42(39,40)26-12-9-23(31)10-13-26/h9-15,20-21,24,28,36H,4-8,16-19H2,1-3H3,(H2,32,33,38)/t20-,21+,28-/m0/s1	XMVMBOAJKPBQKX-GTNJKRJXSA-N	C30H41ClN4O6S		chebi:35358		lincs	LSM-23138;	;formula	C30H41ClN4O6S
chebi:116873				N-[(4S)-4,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide		C[C@H]1C2CC(C2(C)C)CC1NC(=O)C3=CC=CC=C3	C17H23NO	257.371	InChI=1S/C17H23NO/c1-11-14-9-13(17(14,2)3)10-15(11)18-16(19)12-7-5-4-6-8-12/h4-8,11,13-15H,9-10H2,1-3H3,(H,18,19)/t11-,13?,14?,15?/m0/s1	UYWLHAPTZKHACA-WXPVAWKNSA-N				lincs	LSM-28324;	;formula	C17H23NO
chebi:62579				carboxymycobactin		Exomycobactin	carboxymycobactins	C29H34N5O12R3(CH2)n	ExMB		chebi:23445	chebi:46874		pmid	19846780	19948799;	;formula	C29H34N5O12R3(CH2)n
chebi:100894				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		AJAMEWYBAUQISK-AMOMVJEUSA-N	552.641	InChI=1S/C29H32N2O7S/c1-36-21-8-5-9-23(15-21)39(34,35)31-20-10-11-26-24(14-20)25-16-22(37-27(18-32)29(25)38-26)17-28(33)30-13-12-19-6-3-2-4-7-19/h2-11,14-15,22,25,27,29,31-32H,12-13,16-18H2,1H3,(H,30,33)/t22-,25-,27-,29+/m1/s1	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCCC5=CC=CC=C5	C29H32N2O7S		chebi:35358		lincs	LSM-12268;	;formula	C29H32N2O7S
chebi:34383				4-Acetamido-4'-isothiocyanostilbene-2,2'-disulphonic acid		InChI=1S/C17H14N2O7S3/c1-11(20)19-15-7-5-13(17(9-15)29(24,25)26)3-2-12-4-6-14(18-10-27)8-16(12)28(21,22)23/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/b3-2+	CC(=O)Nc1ccc(\\C=C\\c2ccc(cc2S(O)(=O)=O)N=C=S)c(c1)S(O)(=O)=O	454.501	4-Acetamido-4'-isothiocyanostilbene-2,2'-disulphonic acid	SITS	YJCCSLGGODRWKK-NSCUHMNNSA-N	C17H14N2O7S3				cas	27816-59-7;	;kegg	C13702;	;formula	C17H14N2O7S3
chebi:103539				N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		IEZOTXDZAGKSTL-GURVGDRESA-N	610.785	InChI=1S/C34H50N4O6/c1-23(2)35-34(42)36-28-15-16-30-29(19-28)33(41)38(25(4)22-39)20-24(3)31(43-17-11-10-12-26(5)44-30)21-37(6)32(40)18-27-13-8-7-9-14-27/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H2,35,36,42)/t24-,25+,26-,31+/m0/s1	C34H50N4O6	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3		chebi:24995		lincs	LSM-14883;	;formula	C34H50N4O6
chebi:88535				PS(20:4(5Z,8Z,11Z,14Z)/18:0)		PS(20:4w6/18:0)	(2S)-2-amino-3-({hydroxy[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid	PS(20:4/18:0)	Phosphatidylserine(20:4w6/18:0)	PSer(38:4)	Phosphatidylserine(38:4)	PSer(20:4w6/18:0)	[H][C@](COP(OC[C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N	812.066	UTSXKUOHAAGJOV-JLUUWOCLSA-N	1-Arachidonoyl-2-stearoyl-sn-glycero-3-phosphoserine	PSer(20:4n6/18:0)	Phosphatidylserine(20:4n6/18:0)	C44H78NO10P	PS(38:4)	PSer(20:4/18:0)	Phosphatidylserine(20:4/18:0)	PS(20:4n6/18:0)	InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,27,29,40-41H,3-10,12,14-16,18,20-21,24-26,28,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,19-17-,23-22-,29-27-/t40-,41+/m1/s1		chebi:18303		hmdb	HMDB12433;	;pmid	20671299;	;formula	C44H78NO10P
chebi:33218		chebi:32257	chebi:19865		3,3',5-tribromobisphenol A		2,6-dibromo-4-[2-(3-bromo-4-hydroxyphenyl)propan-2-yl]phenol	InChI=1S/C15H13Br3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3	464.97452	WYBOEVJIVYIEJL-UHFFFAOYSA-N	C15H13Br3O2	2,6-Dibromo-4-(1-(3-bromo-4-hydroxyphenyl)-1-methylethyl)phenol	Tribromobisphenol A	CC(C)(c1ccc(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1	3,3',5-Tribromobisphenol A				cas	6386-73-8;	;um-bbd_compid	c0768;	;kegg	C13621;	;formula	C15H13Br3O2
chebi:16029		chebi:12674	chebi:7461	chebi:21910		N(alpha),N(alpha)-dimethyl-L-histidine		(2S)-2-(dimethylamino)-3-(1H-imidazol-4-yl)propanoic acid	N,N-dimethyl-L-histidine	C8H13N3O2	InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1	IMOBSLOLPCWZKQ-ZETCQYMHSA-N	183.20784	Nalpha,Nalpha-Dimethyl-L-histidine	CN(C)[C@@H](Cc1c[nH]cn1)C(O)=O		chebi:21911		kegg	C04259;	;formula	C8H13N3O2;	;cas	24940-57-6;	;reaxys	3607906;	;pmid	5438052;	;metacyc	NALPHANALPHA-DIMETHYL-L-HISTIDINE
chebi:95964				1-[[(4S,5R)-8-(3-cyclopentylprop-1-ynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@H](C)CO	572.718	C29H40N4O6S	InChI=1S/C29H40N4O6S/c1-19-16-33(20(2)18-34)40(36,37)27-14-13-24(12-8-11-23-9-6-7-10-23)15-25(27)38-26(19)17-32(5)29(35)30-28-21(3)31-39-22(28)4/h13-15,19-20,23,26,34H,6-7,9-11,16-18H2,1-5H3,(H,30,35)/t19-,20+,26-/m0/s1	DYHTZISNAWRTSH-UNVFRBQDSA-N		chebi:35618		lincs	LSM-7343;	;formula	C29H40N4O6S
chebi:106381				LSM-17740		InChI=1S/C23H30N4O5S/c1-5-6-18-7-8-22-20(11-18)32-21(14-26(4)23(29)19-12-24-9-10-25-19)16(2)13-27(17(3)15-28)33(22,30)31/h5-12,16-17,21,28H,13-15H2,1-4H3/t16-,17+,21+/m1/s1	NLMWZCLTQNAKQL-WWMYMODYSA-N	C23H30N4O5S	474.575	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO		chebi:37622		lincs	LSM-17740;	;formula	C23H30N4O5S
chebi:100385				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		488.645	InChI=1S/C25H36N4O4S/c1-6-7-23(30)27-19-8-9-21-20(12-19)25(31)28(4)14-22(32-5)17(2)13-29(18(3)16-33-21)15-24-26-10-11-34-24/h8-12,17-18,22H,6-7,13-16H2,1-5H3,(H,27,30)/t17-,18+,22-/m0/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C	LLNFNSHBDLACGS-SVMVAKDDSA-N	C25H36N4O4S		chebi:24995		lincs	LSM-11760;	;formula	C25H36N4O4S
chebi:16333		chebi:1025	chebi:11529		2-arylpropionic acid		2-arylpropanoic acid	2-arylpropionic acids	CC([*])C(O)=O	2-arylpropionic acid	73.07060	C3H5O2R	2-Arylpropionate		chebi:25384		kegg	C06389;	;formula	C3H5O2R
chebi:64592				lysophosphatidylcholine O-16:1		LysoPC(O-16:1)	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	hexadecenyl-sn-glycero-3-phosphocholine	C24H50NO6P	LPC O-16:1	Lysophosphatidylcholine(O-16:1)	GPCho(O-16:1)	479.34		chebi:64590	chebi:60479		pmid	19347970;	;formula	C24H50NO6P
chebi:45126				7-aminomethyl-7-deazaguanine		7-DEAZA-7-AMINOMETHYL-GUANINE	MEYMBLGOKYDGLZ-UHFFFAOYSA-N	7-Aminomethyl-7-deazaguanine	NCc1c[nH]c2nc(N)[nH]c(=O)c12	InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)	7-Aminomethyl-7-carbaguanine	C7H9N5O	179.17930	2-amino-5-(aminomethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one				beilstein	521890;	;drugbank	DB03304;	;pdbechem	PRF;	;kegg	C16675;	;formula	C7H9N5O
chebi:110976				3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		SIEZSLVXLUPDNY-BCSOFFBWSA-N	InChI=1S/C32H46N4O7/c1-21-17-36(22(2)19-37)31(38)26-16-25(34(4)5)11-13-27(26)43-23(3)9-7-8-14-40-30(21)18-35(6)32(39)33-24-10-12-28-29(15-24)42-20-41-28/h10-13,15-16,21-23,30,37H,7-9,14,17-20H2,1-6H3,(H,33,39)/t21-,22-,23-,30+/m1/s1	C32H46N4O7	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4	598.731		chebi:24995		lincs	LSM-22420;	;formula	C32H46N4O7
chebi:108834				N-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		OWJOIEFDHRCHNY-DRSNIGMVSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3CC3)[C@H](C)CO	InChI=1S/C25H36F3N3O4/c1-16-12-31(17(2)15-32)24(34)11-19-10-20(29-23(33)8-9-25(26,27)28)6-7-21(19)35-22(16)14-30(3)13-18-4-5-18/h6-7,10,16-18,22,32H,4-5,8-9,11-15H2,1-3H3,(H,29,33)/t16-,17-,22-/m1/s1	499.567	C25H36F3N3O4				lincs	LSM-20233;	;formula	C25H36F3N3O4
chebi:60823				streptothricin F acid		yazumycin A acid	InChI=1S/C19H36N8O9/c20-3-1-2-7(22)4-10(30)24-13-14(31)15(36-18(23)34)9(6-28)35-16(13)27-19-25-11(8(29)5-21)12(26-19)17(32)33/h7-9,11-16,28-29,31H,1-6,20-22H2,(H2,23,34)(H,24,30)(H,32,33)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,16+/m0/s1	C19H36N8O9	N-{(4S,5S)-4-[(1R)-2-amino-1-hydroxyethyl]-5-carboxyimidazolidin-2-ylidene}-4-O-carbamoyl-2-deoxy-2-{[(3S)-3,6-diaminohexanoyl]amino}-beta-D-gulopyranosylamine	antibiotic S 15-1A acid	streptothricin VI acid	AJUBASUIRHJEOK-AQLSXGMYSA-N	520.53730	[H][C@@]1(N\\C(N[C@]1([H])C(O)=O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H](N)CCCN)[C@H](O)CN	racemomycin A acid	streptothricin acid		chebi:60826		pmid	19897889	16641084;	;formula	C19H36N8O9
chebi:33449				orthoperiodate(3-)		dihydroxidotetraoxidoiodate(3-)	[IO4(OH)2](3-)	OI(O)([O-])([O-])([O-])=O	TWLXDPFBEPBAQB-UHFFFAOYSA-K	dihydrogen orthoperiodate	H2IO6	224.91675	InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-3	H2IO6(3-)				gmelin	324807;	;formula	H2IO6
chebi:99925				2-[(1S,3S,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C21H28N2O6	COC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCC4	InChI=1S/C21H28N2O6/c1-27-19(25)10-14-9-16-15-8-13(23-21(26)22-12-4-2-3-5-12)6-7-17(15)29-20(16)18(11-24)28-14/h6-8,12,14,16,18,20,24H,2-5,9-11H2,1H3,(H2,22,23,26)/t14-,16+,18-,20-/m0/s1	404.458	KXSIODNMTPRENB-HUOQQOJOSA-N				lincs	LSM-11304;	;formula	C21H28N2O6
chebi:3507				cefsulodin		cefsulodine	SYLKGLMBLAAGSC-QLVMHMETSA-N	Cefsulodin	(6R,7R)-3-[(4-carbamoylpyridinium-1-yl)methyl]-8-oxo-7-{[(2R)-2-phenyl-2-sulfoacetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	532.54600	[H][C@]12SCC(C[n+]3ccc(cc3)C(N)=O)=C(N1C(=O)[C@H]2NC(=O)[C@@H](c1ccccc1)S(O)(=O)=O)C([O-])=O	InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/t15-,17-,21-/m1/s1	cefsulodin	cefsulodinum	7beta-{[(2R)-2-phenyl-2-sulfoacetyl]amino}-3-(4-carbamoylpyridinium-1-yl)methyl-3,4-didehydrocepham-4-carboxylate	C22H20N4O8S2	cefsulodino		chebi:23066		wikipedia	Cefsulodin;	;cas	62587-73-9;	;kegg	D07653	C11253;	;pmid	23139798	1384868;	;formula	C22H20N4O8S2
chebi:112005				N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		InChI=1S/C26H35N3O4/c1-18-15-28(3)19(2)17-33-23-14-21(27-25(30)13-20-9-7-6-8-10-20)11-12-22(23)26(31)29(4)16-24(18)32-5/h6-12,14,18-19,24H,13,15-17H2,1-5H3,(H,27,30)/t18-,19+,24-/m1/s1	C26H35N3O4	453.575	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C	GLJKQBVQGMWNRJ-YDIMBITNSA-N		chebi:24995		lincs	LSM-23418;	;formula	C26H35N3O4
chebi:106674				N-[(5R,6R,9R)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CC4=CC(=CC=C4)F	C28H36FN5O5S	573.682	UCVSNTHCJARTNZ-KYTVRQNUSA-N	InChI=1S/C28H36FN5O5S/c1-19-13-34(14-21-7-6-8-22(29)11-21)20(2)17-39-25-12-23(31-40(36,37)27-16-32(3)18-30-27)9-10-24(25)28(35)33(4)15-26(19)38-5/h6-12,16,18-20,26,31H,13-15,17H2,1-5H3/t19-,20-,26+/m1/s1		chebi:24995		lincs	LSM-18032;	;formula	C28H36FN5O5S
chebi:109579				4-(3,5-dimethyl-1-pyrazolyl)benzoic acid [2-(4-chloro-2-nitroanilino)-2-oxoethyl] ester		ZYKURNWGLNKKRW-UHFFFAOYSA-N	InChI=1S/C20H17ClN4O5/c1-12-9-13(2)24(23-12)16-6-3-14(4-7-16)20(27)30-11-19(26)22-17-8-5-15(21)10-18(17)25(28)29/h3-10H,11H2,1-2H3,(H,22,26)	428.826	C20H17ClN4O5	CC1=CC(=NN1C2=CC=C(C=C2)C(=O)OCC(=O)NC3=C(C=C(C=C3)Cl)[N+](=O)[O-])C				lincs	LSM-21007;	;formula	C20H17ClN4O5
chebi:97650				N-[(2R,3S,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide		InChI=1S/C20H24ClN3O5S/c21-14-4-7-16(8-5-14)30(27,28)23-12-10-15-6-9-17(19(13-25)29-15)24-20(26)18-3-1-2-11-22-18/h1-5,7-8,11,15,17,19,23,25H,6,9-10,12-13H2,(H,24,26)/t15-,17-,19-/m0/s1	C1C[C@@H]([C@@H](O[C@@H]1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CO)NC(=O)C3=CC=CC=N3	VBSGUKREVIUPDG-IEZWGBDMSA-N	453.941	C20H24ClN3O5S				lincs	LSM-9029;	;formula	C20H24ClN3O5S
chebi:61341				3-methyl-1-octylimidazolium		[omim]	WXMVWUBWIHZLMQ-UHFFFAOYSA-N	3-methyl-1-octyl-1H-imidazol-3-ium	[C8mim]	195.32440	InChI=1S/C12H23N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h10-12H,3-9H2,1-2H3/q+1	1-octyl-3-methylimidazolium	C12H23N2	CCCCCCCCn1cc[n+](C)c1		chebi:61321		formula	C12H23N2
chebi:46895				lipopeptide		LP	lipopeptides		chebi:16670		wikipedia	Lipopeptide;	;pmid	20545290	23131643	19889045	23318669;	;formula	
chebi:37055				4-\{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino\}benzoic acid		312.28372	InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)	JOAQINSXLLMRCV-UHFFFAOYSA-N	C14H12N6O3	pteroic acid	4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid	4-{[(2-amino-3,4-dihydro-4-oxopteridin-6-yl)methyl]amino}benzoic acid	Nc1nc2ncc(CNc3ccc(cc3)C(O)=O)nc2c(=O)[nH]1		chebi:38794		beilstein	325845;	;formula	C14H12N6O3
chebi:41131		chebi:41125	chebi:36250		crotonic acid		2-butenoic acid	BEO	(E)-Crotonic acid	alpha-crotonic acid	alpha-butenoic acid	Crotonic acid	3-methylacrylic acid	C4H6O2	[H]\\C(C)=C/C(O)=O	2-Butenoic acid	(2E)-2-butenoic acid	(E)-but-2-enoic acid	trans-2-Butenoic acid	86.08924	beta-methacrylic acid	beta-methylacrylic acid	(2E)-but-2-enoic acid	trans-Crotonic Acid	InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+	(E)-2-Butenoic acid	LDHQCZJRKDOVOX-NSCUHMNNSA-N		chebi:17217		wikipedia	Crotonic_acid;	;beilstein	1719943;	;pdbechem	BEO;	;kegg	C01771;	;hmdb	HMDB10720;	;formula	C4H6O2	86.08924;	;lipid_maps_instance	LMFA01030195;	;cas	3724-65-0	107-93-7;	;metacyc	CROTONATE;	;pmid	15960983	12867486	24390198;	;reaxys	1719943
chebi:62371				propanoyl-AMP(1-)		propionyladenylate(1-)	CCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	propionyl-AMP(1-)	propanoyl-AMP(1-)	propanoyladenylate(1-)	propanoyladenylate	C13H17N5O8P	5'-O-[(propanoyloxy)phosphinato]adenosine	InChI=1S/C13H18N5O8P/c1-2-7(19)26-27(22,23)24-3-6-9(20)10(21)13(25-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H,22,23)(H2,14,15,16)/p-1/t6-,9-,10-,13-/m1/s1	5'-O-[(propionyloxy)phosphinato]adenosine	propionyl-adenosine monophosphate(1-)	402.27650	ZGNGGJLVZZHLQM-ZRFIDHNTSA-M	propanoyl-adenosine monophosphate(1-)				formula	C13H17N5O8P
chebi:115286				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		468.546	C25H32N4O5	InChI=1S/C25H32N4O5/c1-16-13-29(24(31)19-8-10-26-11-9-19)17(2)15-34-22-7-6-20(27-18(3)30)12-21(22)25(32)28(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17-,23-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=NC=C3	WMTZQZROEPTADL-SEPYTNNBSA-N		chebi:24995		lincs	LSM-26743;	;formula	C25H32N4O5
chebi:35893				triphosphane		97.96098	triphosphane	H5P3	[H]P([H])P([H])P([H])[H]	triphosphine	InChI=1S/H5P3/c1-3-2/h3H,1-2H2	ITHPEWAHFNDNIO-UHFFFAOYSA-N				cas	13597-70-1;	;formula	H5P3
chebi:66325				tubocapsanolide A		[H][C@@]1(CC(C)=C(C)C(=O)O1)[C@@H](C)[C@@]12O[C@]1([H])C[C@@]1([H])[C@]3([H])C[C@@]4([H])O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@@]3([H])CC[C@]21C	5beta,6beta:16alpha,17alpha-diepoxy-4beta-hydroxy-1-oxo-witha-2,24-dienolide	468.58180	C28H36O6	(4beta,5beta,6beta,16alpha,17alpha)-17-{(1R)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-4-hydroxy-5,6:16,17-diepoxyandrost-2-en-1-one	RQGXOMVMGPVOQK-KAUDDYPASA-N	InChI=1S/C28H36O6/c1-13-10-19(32-24(31)14(13)2)15(3)27-23(33-27)12-18-16-11-22-28(34-22)21(30)7-6-20(29)26(28,5)17(16)8-9-25(18,27)4/h6-7,15-19,21-23,30H,8-12H2,1-5H3/t15-,16-,17+,18+,19-,21+,22-,23-,25+,26+,27-,28-/m1/s1		chebi:35681	chebi:32955	chebi:74716	chebi:18946	chebi:51689		reaxys	11130280;	;formula	C28H36O6;	;pmid	17513606	19049961	17417907
chebi:15470		chebi:908	chebi:19349	chebi:11439		2,4-dichlorobenzoyl-CoA		2,4-Dichlorobenzoyl-CoA	MBVYUVNTXZVQRL-TYHXJLICSA-N	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)cc1Cl	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2,4-dichlorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t17-,20-,21-,22+,26-/m1/s1	940.53098	2,4-dichlorobenzoyl-coenzyme A	C28H38Cl2N7O17P3S		chebi:23698		um-bbd_compid	c0189;	;kegg	C06671;	;pmid	8626335;	;formula	C28H38Cl2N7O17P3S
chebi:91407				N-(cyanomethyl)-4-[2-[4-(4-morpholinyl)anilino]-4-pyrimidinyl]benzamide		414.461	InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)	C23H22N6O2	C1COCCN1C2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)C(=O)NCC#N	ZVHNDZWQTBEVRY-UHFFFAOYSA-N				lincs	LSM-1141;	;formula	C23H22N6O2
chebi:66391				millewanin G		CC(C)=CCc1c(O)c(CC(O)C(C)=C)c(O)c2c1occ(-c1ccc(O)c(O)c1)c2=O	InChI=1S/C25H26O7/c1-12(2)5-7-15-22(29)16(10-19(27)13(3)4)23(30)21-24(31)17(11-32-25(15)21)14-6-8-18(26)20(28)9-14/h5-6,8-9,11,19,26-30H,3,7,10H2,1-2,4H3	3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-en-1-yl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one	C25H26O7	438.46970	FSQKKJIBNQATIX-UHFFFAOYSA-N		chebi:55465	chebi:35681		reaxys	18586900;	;formula	C25H26O7;	;pmid	16441086
chebi:66484				silvestrol		[H][C@@]1(CO[C@@H](OC)[C@H](Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c3ccccc3)c3ccc(OC)cc3)c2)O1)[C@H](O)CO	InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25-,26-,27-,29-,31-,32-,33+,34+/m1/s1	methyl (1R,2R,3S,3aR,8bS)-6-({(2S,3R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl}oxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylate	654.65770	(-)-silvestrol	GVKXFVCXBFGBCD-QKDMMWSPSA-N	C34H38O13		chebi:25698	chebi:33308		patent	WO2013016658	US2009186839;	;pmid	19401772	15132542	20939540	17695501	23025805	23497456	19412536;	;formula	C34H38O13;	;reaxys	9977230
chebi:104342				1-(3-fluorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		ACQKEKFFNOLIKU-WYEJZRMESA-N	InChI=1S/C27H37FN4O4/c1-6-12-32-15-18(2)25(35-5)16-31(4)26(33)23-14-22(10-11-24(23)36-17-19(32)3)30-27(34)29-21-9-7-8-20(28)13-21/h7-11,13-14,18-19,25H,6,12,15-17H2,1-5H3,(H2,29,30,34)/t18-,19+,25+/m1/s1	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C	500.607	C27H37FN4O4		chebi:24995		lincs	LSM-15707;	;formula	C27H37FN4O4
chebi:7458				Nalorphine		UIQMVEYFGZJHCZ-SSTWWWIQSA-N	Nalorphine	O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC=C)c45	InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13+,15-,18-,19-/m0/s1	311.376	C19H21NO3				cas	62-67-9;	;kegg	C11787	D08247;	;formula	C19H21NO3
chebi:102780				N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		IMTXHMNNEPVREU-XFQAVAEZSA-N	C23H35N3O4	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C	417.543	InChI=1S/C23H35N3O4/c1-15-12-25(3)16(2)14-30-20-10-9-18(24-22(27)17-7-6-8-17)11-19(20)23(28)26(4)13-21(15)29-5/h9-11,15-17,21H,6-8,12-14H2,1-5H3,(H,24,27)/t15-,16+,21+/m1/s1		chebi:24995		lincs	LSM-14126;	;formula	C23H35N3O4
chebi:104295				4-fluoro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-10-9-19(27-23(29)17-5-7-18(25)8-6-17)11-20(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16-,22-/m0/s1	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C	NMVKSNPKIBDAFP-WCJKSRRJSA-N	C24H30FN3O4	443.512		chebi:24995		lincs	LSM-15660;	;formula	C24H30FN3O4
chebi:17263		chebi:14220	chebi:4870	chebi:23971		estrone		270.36608	oestrone	3-hydroxyestra-1,3,5(10)-trien-17-one	estrone	folliculin	Estrone	InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1	DNXHEGUUPJUMQT-CBZIJGRNSA-N	3-Hydroxy-1,3,5(10)-estratrien-17-one	C18H22O2	[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21	follicular hormone		chebi:19168		wikipedia	Estrone;	;lincs	LSM-3837;	;kegg	D00067	C00468;	;formula	C18H22O2;	;lipid_maps_instance	LMST02010004;	;cas	53-16-7;	;patent	US1967351	FR1305992	US1967350;	;pdbechem	J3Z;	;knapsack	C00003663;	;reaxys	1915077;	;beilstein	1915077;	;hmdb	HMDB00145;	;gmelin	542591;	;drugbank	DB00655;	;pmid	19610377	24398390	11786692	23647561	24390165
chebi:99421				LSM-10800		KKDNYDXSJAWXCE-DGUDUIIESA-N	InChI=1S/C29H35N3O5/c1-18-14-32(19(2)16-33)28(34)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-36-26(18)15-31(5)29(35)27-20(3)30-37-21(27)4/h6-13,18-19,26,33H,14-17H2,1-5H3/t18-,19-,26-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=C(ON=C4C)C)[C@@H](C)CO	505.606	C29H35N3O5				lincs	LSM-10800;	;formula	C29H35N3O5
chebi:90946				dTDP-4-(methylammonio)-2,3,4,6-tetradeoxy-alpha-D-glucose(1-)		528.365	5'-O-{[({[(2R,5S,6R)-6-methyl-5-(methylazaniumyl)oxan-2-yl]oxy}phosphinato)oxy]phosphinato}thymidine	JRJYBKLGPOKTLS-YXJLRHLOSA-M	dTDP-4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranose	[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)[NH2+]C)C)(=O)[O-])(=O)[O-])[C@H](C1)O	dTDP-4-(methylammonio)-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranose(1-)	dTDP-N-monodesmethyl-D-forosamine	C17H28N3O12P2	InChI=1S/C17H29N3O12P2/c1-9-7-20(17(23)19-16(9)22)14-6-12(21)13(30-14)8-28-33(24,25)32-34(26,27)31-15-5-4-11(18-3)10(2)29-15/h7,10-15,18,21H,4-6,8H2,1-3H3,(H,24,25)(H,26,27)(H,19,22,23)/p-1/t10-,11+,12+,13-,14-,15-/m1/s1				pmid	18345667;	;formula	C17H28N3O12P2;	;metacyc	CPD-13389
chebi:69108				withalongolide C		InChI=1S/C28H38O7/c1-13-9-20(34-25(33)16(13)12-29)14(2)17-5-6-18-15-10-23-28(35-23)22(32)8-7-21(31)27(28,4)24(15)19(30)11-26(17,18)3/h7-8,14-15,17-20,22-24,29-30,32H,5-6,9-12H2,1-4H3/t14-,15-,17+,18-,19-,20+,22-,23+,24+,26+,27+,28+/m0/s1	11beta-hydroxywithaferin A	486.59710	C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)[C@H]1CC(C)=C(CO)C(=O)O1	(4beta,5beta,6beta,11beta,22R)-4,11,27-trihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione	C28H38O7	UPRPPTFVJBNIPP-VAPFTTHESA-N		chebi:15734	chebi:35681	chebi:32955	chebi:74716	chebi:18946	chebi:51689		pmid	22098611;	;formula	C28H38O7;	;reaxys	22217709
chebi:69318				endiandramide B, rel-		407.54510	InChI=1S/C26H33NO3/c1-14(2)12-27-26(28)25-18-8-7-17-20(25)11-19-16(23(18)24(17)19)5-3-4-15-6-9-21-22(10-15)30-13-29-21/h6-10,14,16-20,23-25H,3-5,11-13H2,1-2H3,(H,27,28)/t16-,17+,18-,19-,20-,23-,24-,25-/m0/s1	C26H33NO3	[H][C@]12C[C@@]3([H])[C@H](CCCc4ccc5OCOc5c4)[C@@]4([H])[C@]([H])(C=C[C@@]1([H])[C@@]34[H])[C@@H]2C(=O)NCC(C)C	MZNYKIXDEPFZJF-VOMQUASUSA-N	rel-(1R,2R,3R,4S,5S,7S,8R,9S)-4-[3-(1,3-Benzodioxol-5-yl)propyl]-N-isobutyltetracyclo[5.4.0.02,5.03,9]undec-10-ene-8-carboxamide				pmid	21846089;	;formula	C26H33NO3
chebi:28998		chebi:1255		trans-2-oxohex-4-enoic acid		InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2+	128.12592	(4E)-2-oxohex-4-enoic acid	C\\C=C\\CC(=O)C(O)=O	C6H8O3	(4E)-2-Oxohexenoic acid	2-Oxohex-trans-4-enoate	XGNKMQBCAVIQOR-NSCUHMNNSA-N		chebi:38353		kegg	C06761;	;formula	C6H8O3;	;lipid_maps_instance	LMFA01060174
chebi:105607				2-[5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-3-thiazolidinyl]-N-(2-fluorophenyl)acetamide		InChI=1S/C20H16FN3O7S/c1-2-31-15-8-11(7-14(18(15)26)24(29)30)9-16-19(27)23(20(28)32-16)10-17(25)22-13-6-4-3-5-12(13)21/h3-9,26H,2,10H2,1H3,(H,22,25)	KYPHIVXJAXXJJL-UHFFFAOYSA-N	CCOC1=CC(=CC(=C1O)[N+](=O)[O-])C=C2C(=O)N(C(=O)S2)CC(=O)NC3=CC=CC=C3F	C20H16FN3O7S	461.422		chebi:35618		lincs	LSM-16970;	;formula	C20H16FN3O7S
chebi:64755				EDTA(2-)		EDTA	2,2',2'',2'''-(ethane-1,2-diyldiammonio)tetraacetate	[O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O	InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2	2,2',2'',2'''-(ethane-1,2-diyldiazaniumyl)tetraacetate	KCXVZYZYPLLWCC-UHFFFAOYSA-L	C10H14N2O8	290.22680		chebi:35754		formula	C10H14N2O8
chebi:121513				4-methoxy-3-nitrobenzoic acid (2-anilino-2-oxoethyl) ester		InChI=1S/C16H14N2O6/c1-23-14-8-7-11(9-13(14)18(21)22)16(20)24-10-15(19)17-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,19)	C16H14N2O6	330.293	COC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC=CC=C2)[N+](=O)[O-]	ACKHFLCJMXQPFM-UHFFFAOYSA-N		chebi:25553		lincs	LSM-32956;	;formula	C16H14N2O6
chebi:89159				DG(18:3(6Z,9Z,12Z)/20:0/0:0)		Diacylglycerol(18:3w6/20:0)	DG(18:3n6/20:0)	DG(18:3w6/20:0)	1-gamma-Linolenoyl-2-arachidonyl-sn-glycerol	DG(18:3/20:0)	Diacylglycerol	Diacylglycerol(18:3/20:0)	Diglyceride	DAG(18:3w6/20:0)	(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl icosanoate	647.025	AHFXSFABMNMUBM-WIYORBNSSA-N	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])O	DAG(18:3n6/20:0)	C41H74O5	DAG(18:3/20:0)	DAG(38:3)	InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,25,27,39,42H,3-11,13,15-17,19-20,22-24,26,28-38H2,1-2H3/b14-12-,21-18-,27-25-/t39-/m0/s1	1-g-Linolenoyl-2-arachidonyl-sn-glycerol	Diacylglycerol(18:3n6/20:0)	Diacylglycerol(38:3)	DG(38:3)		chebi:18035		hmdb	HMDB07281;	;pmid	20671299;	;formula	C41H74O5
chebi:63218				pramipexole(2+)		(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diaminium	InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/p+2/t7-/m0/s1	C10H19N3S	FASDKYOPVNHBLU-ZETCQYMHSA-P	CCC[NH2+][C@H]1CCc2[nH+]c(N)sc2C1	213.34300				formula	C10H19N3S
chebi:90810				5(S),11(R)-DiHETE(1-)		InChI=1S/C20H32O4/c1-2-3-4-5-6-7-9-13-18(21)14-10-8-11-15-19(22)16-12-17-20(23)24/h6-11,13,15,18-19,21-22H,2-5,12,14,16-17H2,1H3,(H,23,24)/p-1/b7-6-,10-8-,13-9+,15-11+/t18-,19+/m0/s1	C20H31O4	GVBURXXHWSCJSI-ZZHGHEOFSA-M	(5S,11R)-dihydroxy-(6E,8Z,12E,14Z)-eicosatetraenoate	(5S,6E,8Z,11R,12E,14Z)-5,11-dihydroxyicosatetraenoate	[C@H](CCCC([O-])=O)(/C=C/C=C\\C[C@H](/C=C/C=C\\CCCCC)O)O	(5S,6E,8Z,11R,12E,14Z)-5,11-dihydroxyicosa-6,8,12,14-tetraenoate	335.459		chebi:76567	chebi:59835	chebi:62937	chebi:57560	chebi:131877		formula	C20H31O4
chebi:65637				citrifolinoside		InChI=1S/C28H30O15/c1-36-14-5-4-10(6-13(14)30)18(31)11-7-28(43-25(11)35)17-16(21-23(28)41-21)12(24(34)38-3)9-39-26(17)42-27-22(37-2)20(33)19(32)15(8-29)40-27/h4-7,9,15-17,19-23,26-27,29-30,32-33H,8H2,1-3H3/t15-,16-,17-,19-,20+,21+,22-,23+,26+,27+,28-/m1/s1	C28H30O15	606.52880	NUMSWUCLFNXPFE-WVQLPIEPSA-N	methyl (1a'S,1b'S,2R,5'S,5a'S,6a'S)-5'-(beta-D-glucopyranosyloxy)-4-(3-hydroxy-4-methoxybenzoyl)-5-oxo-1a',5',5a',6a'-tetrahydro-1b'H,5H-spiro[furan-2,6'-oxireno[3,4]cyclopenta[1,2-c]pyran]-2'-carboxylate	CO[C@H]1[C@H](O[C@@H]2OC=C([C@H]3[C@@H]4O[C@@H]4[C@]4(OC(=O)C(=C4)C(=O)c4ccc(OC)c(O)c4)[C@@H]23)C(=O)OC)O[C@H](CO)[C@@H](O)[C@@H]1O		chebi:37581	chebi:35618	chebi:25248	chebi:32955	chebi:76224	chebi:51689	chebi:22798		pmid	11348221	17078712;	;formula	C28H30O15
chebi:89570				9-HEPE		C20H30O3	InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/b4-3+,7-6+,11-9+,13-10+,17-14+	C(/C=C/C/C=C/CC(/C=C/C=C/CCCC(O)=O)O)/C=C/CC	(5E,7E,11E,14E,17E)-9-hydroxyicosa-5,7,11,14,17-pentaenoic acid	318.451	OXOPDAZWPWFJEW-RZDGCYLUSA-N		chebi:72799		hmdb	HMDB60053;	;pmid	20671299;	;formula	C20H30O3
chebi:72163				phosphatidylserine O-28:1(1-)		PS O-28:1	phosphatidylserine(O-28:1)	PS(O-28:1)	C34H65NO9P	662.8550	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C34H65NO9P
chebi:105142				LSM-16505		302.756	InChI=1S/C16H15ClN2O2/c1-10-2-7-14-13(8-10)15(18-21)16(20)19(14)9-11-3-5-12(17)6-4-11/h2-8,20H,9,18H2,1H3	C16H15ClN2O2	CC1=CC2=C(C=C1)N(C(=C2[NH2+][O-])O)CC3=CC=C(C=C3)Cl	MHCZAYUQTMXMAY-UHFFFAOYSA-N				lincs	LSM-16505;	;formula	C16H15ClN2O2
chebi:46432				beta-D-xylofuranose		[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]	beta-D-xylofuranose	HMFHBZSHGGEWLO-KKQCNMDGSA-N	150.12990	C5H10O5	InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3+,4-,5-/m1/s1		chebi:28161		pdbechem	XYZ;	;formula	C5H10O5
chebi:66559				leachianone A		(2S)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one	438.51280	COc1cc(O)ccc1[C@@H]1CC(=O)c2c(O)cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O1	InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-20(28)12-21(29)25-22(30)13-24(32-26(19)25)18-9-8-17(27)11-23(18)31-5/h6,8-9,11-12,16,24,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,24+/m1/s1	(2S)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-chromen-4-one	YLTPWCZXKJSORQ-GYCJOSAFSA-N	(2S)-5,7,4'-trihydroxy-8-lavandulyl-2'-methoxyflavanone	C26H30O6		chebi:38738	chebi:38739		pmid	10843587;	;patent	KR20010084363;	;reaxys	8594952;	;formula	C26H30O6;	;lipid_maps_instance	LMPK12140468
chebi:28917		chebi:23755	chebi:4576		dihydromyricetin		OC1C(Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1	320.25100	C15H12O8	ampelopsin	rel-(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	KJXSIXMJHKAJOD-UHFFFAOYSA-N	rel-(2R,3R)-3,5,7,3',4',5'-hexahydroxyflavanone	InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H		chebi:48025	chebi:48039	chebi:38744		beilstein	4269977;	;formula	C15H12O8
chebi:123678				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		InChI=1S/C29H40Cl2N4O4/c1-19-15-35(20(2)18-36)29(38)23-14-22(32-28(37)7-6-12-33(3)4)9-11-26(23)39-27(19)17-34(5)16-21-8-10-24(30)25(31)13-21/h8-11,13-14,19-20,27,36H,6-7,12,15-18H2,1-5H3,(H,32,37)/t19-,20+,27+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	C29H40Cl2N4O4	579.559	MUXVZPGXVBCMLC-JVAFGIKQSA-N		chebi:23697		lincs	LSM-35120;	;formula	C29H40Cl2N4O4
chebi:130092				N-(2-aminophenyl)-4-[[[(2R,3R)-10-[[anilino(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO	XHCFGJIATIGRMD-PHLCOOFXSA-N	C37H42N6O5	InChI=1S/C37H42N6O5/c1-24-20-43(25(2)23-44)36(46)29-12-9-15-32(41-37(47)39-28-10-5-4-6-11-28)34(29)48-33(24)22-42(3)21-26-16-18-27(19-17-26)35(45)40-31-14-8-7-13-30(31)38/h4-19,24-25,33,44H,20-23,38H2,1-3H3,(H,40,45)(H2,39,41,47)/t24-,25-,33+/m1/s1	650.768		chebi:22702		lincs	LSM-41642;	;formula	C37H42N6O5
chebi:97567				1-(2-chlorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		VOCYCOKXIBOWBC-DMPWYTOCSA-N	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C	474.981	C24H31ClN4O4	InChI=1S/C24H31ClN4O4/c1-15-12-26-16(2)14-33-21-11-17(27-24(31)28-20-8-6-5-7-19(20)25)9-10-18(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22-/m0/s1		chebi:24995		lincs	LSM-8946;	;formula	C24H31ClN4O4
chebi:7944				Paxil		Paroxetine hydrochloride hemihydrate	2C19H20FNO3.H2O.HCl	Paroxetine hydrochloride hydrate				cas	110429-35-1;	;kegg	D05374;	;formula	2C19H20FNO3.H2O.HCl
chebi:59098				1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazin-2,4,6-trione		trimeric hexamethylene diisocyanate	C24H36N6O6	hexamethylene diisocyanate isocyanurate	tris(6-isocyanatohexyl) isocyanurate	(2,4,6-trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethyleneisocyanate)	1,3,5-tris(isocyanatohexamethylene)isocyanurate	504.57920	HDI-IC	KCZQSKKNAGZQSZ-UHFFFAOYSA-N	1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazine-2,4,6 (1H,3H,5H)-trione	(2,4,6-Trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethylene) isocyanate	InChI=1S/C24H36N6O6/c31-19-25-13-7-1-4-10-16-28-22(34)29(17-11-5-2-8-14-26-20-32)24(36)30(23(28)35)18-12-6-3-9-15-27-21-33/h1-18H2	1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione	O=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O				cas	3779-63-3;	;formula	C24H36N6O6;	;beilstein	5367504;	;patent	US4910332;	;reaxys	5367504;	;pmid	11836021
chebi:91425				2-[4-[3-(6-quinolinylmethyl)-5-triazolo[4,5-b]pyrazinyl]-1-pyrazolyl]ethanol		C1=CC2=C(C=CC(=C2)CN3C4=NC(=CN=C4N=N3)C5=CN(N=C5)CCO)N=C1	372.384	InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2	PDMUGYOXRHVNMO-UHFFFAOYSA-N	C19H16N8O				lincs	LSM-1166;	;formula	C19H16N8O
chebi:62863				1,1'-dilinoleyl 2,2'-dilysocardiolipin		925.07110	(2R,14R)-2,5,8,11,14-pentahydroxy-5,11-dioxido-4,6,10,12-tetraoxa-5l5,11l5-diphosphapentadecane-1,15-diyl (9Z,12Z,9'Z,12'Z)bis-octadeca-9,12-dienoate	1,1'-dilinoleoyl 2,2'-dilysocardiolipin	C45H82O15P2	1'-[1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho],3'-[1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-sn-glycerol	CL(1'-[18:2(9Z,12Z)/0:0],3'-[18:2(9Z,12Z)/0:0])	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	LNDZCACUIYQVRO-XWAAZOOPSA-N	DLCL(1'-[18:2(9Z,12Z)/0:0],3'-[18:2(9Z,12Z)/0:0])	InChI=1S/C45H82O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)55-35-41(46)37-57-61(51,52)59-39-43(48)40-60-62(53,54)58-38-42(47)36-56-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41-43,46-48H,3-10,15-16,21-40H2,1-2H3,(H,51,52)(H,53,54)/b13-11-,14-12-,19-17-,20-18-/t41-,42-/m1/s1		chebi:60431		pmid	21389252;	;formula	C45H82O15P2;	;lipid_maps_instance	LMGP12070001
chebi:89742				11Z-Octadecenylcarnitine		[C@H](CCC([O-])=O)([N+](C)(C)C)OC(CCCCCCCCC/C=C\\CCCCCC)=O	(Z)-Vaccenyl carnitine	Acylcarnitine C18:1	Cis-vaccenylcarnitine	cis-Vaccenyl carnitine	(4S)-4-[(11Z)-octadec-11-enoyloxy]-4-(trimethylazaniumyl)butanoate	11(Z)-Octadecenylcarnitine	11(Z)-Octadecenoylcarnitine	HITOYGLMAFIRNI-JCKUYFFHSA-N	425.646	Octadecenoyl-L-carnitine	InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(26(2,3)4)21-22-24(27)28/h10-11,23H,5-9,12-22H2,1-4H3/b11-10-/t23-/m0/s1	C25H47NO4		chebi:35748		hmdb	HMDB13338;	;pmid	21359215;	;formula	C25H47NO4
chebi:124087				(3R,9S,10S)-16-amino-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		InChI=1S/C22H37N3O4/c1-15-13-25(16(2)14-26)22(27)19-11-18(23)8-9-20(19)29-17(3)7-5-6-10-28-21(15)12-24-4/h8-9,11,15-17,21,24,26H,5-7,10,12-14,23H2,1-4H3/t15-,16-,17+,21+/m0/s1	XRGBJGDCXQTJDT-ZGPJWRFFSA-N	C22H37N3O4	407.548	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-35529;	;formula	C22H37N3O4
chebi:115788				N-[(5S,6S,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C27H34FN3O5	InChI=1S/C27H34FN3O5/c1-6-25(32)29-19-11-12-21-23(13-19)36-16-18(3)31(27(34)20-9-7-8-10-22(20)28)14-17(2)24(35-5)15-30(4)26(21)33/h7-13,17-18,24H,6,14-16H2,1-5H3,(H,29,32)/t17-,18+,24+/m0/s1	KOWUZEVVBMMFIA-HOOSLVGPSA-N	499.575	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C		chebi:24995		lincs	LSM-27245;	;formula	C27H34FN3O5
chebi:127635				N-[[(2R,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		505.629	InChI=1S/C25H35N3O6S/c1-17-14-28(18(2)16-29)25(30)21-8-7-9-22(26(3)4)24(21)34-23(17)15-27(5)35(31,32)20-12-10-19(33-6)11-13-20/h7-13,17-18,23,29H,14-16H2,1-6H3/t17-,18+,23+/m1/s1	OMQHFJKBCUHLTI-STSQHVNTSA-N	C25H35N3O6S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO		chebi:35358		lincs	LSM-39192;	;formula	C25H35N3O6S
chebi:102786				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		CZFNYPFIGBHAGJ-RHGYRFJNSA-N	InChI=1S/C26H34N4O5/c1-17-14-30(25(32)13-20-8-6-7-11-27-20)18(2)16-35-23-12-21(28-19(3)31)9-10-22(23)26(33)29(4)15-24(17)34-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,28,31)/t17-,18+,24-/m0/s1	482.573	C26H34N4O5	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CC=CC=N3		chebi:24995		lincs	LSM-14132;	;formula	C26H34N4O5
chebi:107793				1-[(4-chlorophenyl)methyl]-3-(2-nitroethenyl)indole		312.751	XTVWWLOLKMTJML-UHFFFAOYSA-N	InChI=1S/C17H13ClN2O2/c18-15-7-5-13(6-8-15)11-19-12-14(9-10-20(21)22)16-3-1-2-4-17(16)19/h1-10,12H,11H2	C17H13ClN2O2	C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)Cl)C=C[N+](=O)[O-]				lincs	LSM-19170;	;formula	C17H13ClN2O2
chebi:109188				3-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-oxadiazole		PDIBOQMOKOEPCF-UHFFFAOYSA-N	C16H14N2O2	InChI=1S/C16H14N2O2/c1-11-3-5-13(6-4-11)16-17-15(18-20-16)12-7-9-14(19-2)10-8-12/h3-10H,1-2H3	CC1=CC=C(C=C1)C2=NC(=NO2)C3=CC=C(C=C3)OC	266.295				lincs	LSM-20585;	;formula	C16H14N2O2
chebi:80607				Citalopram aldehyde		C18H14FNO2	BBYAFETUIKMLSF-UHFFFAOYSA-N	295.30770	InChI=1S/C18H14FNO2/c19-16-5-3-15(4-6-16)18(8-1-9-21)17-7-2-13(11-20)10-14(17)12-22-18/h2-7,9-10H,1,8,12H2	Fc1ccc(cc1)C1(CCC=O)OCc2cc(ccc12)C#N		chebi:18379		kegg	C16612;	;formula	C18H14FNO2
chebi:119467				LSM-30916		InChI=1S/C33H36N4O5S/c1-22-18-37(23(2)20-38)33(39)32-31(28-11-7-8-12-29(28)36(32)4)27-10-6-5-9-25(27)21-42-30(22)19-35(3)43(40,41)26-15-13-24(17-34)14-16-26/h5-16,22-23,30,38H,18-21H2,1-4H3/t22-,23-,30-/m0/s1	600.730	JOGVUONFALHXEE-ZRLASMASSA-N	C33H36N4O5S	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C#N)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-30916;	;formula	C33H36N4O5S
chebi:116163				2-ethyl-4-[[(3-methyl-2-benzofuranyl)-oxomethyl]amino]-1H-1,5-benzodiazepine-3-carboxylic acid ethyl ester		CCC1=C(C(=NC2=CC=CC=C2N1)NC(=O)C3=C(C4=CC=CC=C4O3)C)C(=O)OCC	C24H23N3O4	417.458	VVSBIGAAVCDIIT-UHFFFAOYSA-N	InChI=1S/C24H23N3O4/c1-4-16-20(24(29)30-5-2)22(26-18-12-8-7-11-17(18)25-16)27-23(28)21-14(3)15-10-6-9-13-19(15)31-21/h6-13,25H,4-5H2,1-3H3,(H,26,27,28)				lincs	LSM-27619;	;formula	C24H23N3O4
chebi:83419				1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)(5-)		1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol 4,5-bisphosphate)(5-)	(2R)-2,3-bis(octanoyloxy)propyl (1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonatooxy)cyclohexyl phosphate	PIP2[4',5'](8:0/8:0)(5-)	C25H44O19P3	PtdIns(4,5)P2diC8 (5-)	741.52950	XLNCEHRXXWQMPK-MJUMVPIBSA-I	1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)	CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC	InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/p-5/t17-,20-,21+,22+,23-,24-,25-/m1/s1		chebi:58456		formula	C25H44O19P3
chebi:88119				dTDP-2,3-dehydro-2,6-dideoxy-4-keto-alpha-D-glucose(2-)		526.283	C16H20N2O14P2	dTDP-2,6-dideoxy-D-glycero-hex-2-enos-4-ulose	dTDP-(2R,6S)-4-hydroxy-2-methyl-3-oxo-3,6-dihydro-2H-pyran-3(6H)-one(2-)	[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@@H]3C=C(C(=O)[C@H](O3)C)O)([O-])=O)([O-])=O)[C@H](C1)O	QWDIAMULKXKCNE-NJIBTWPXSA-L	InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h4-5,8-9,11-13,19-20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-2/t8-,9+,11-,12-,13-/m1/s1				formula	C16H20N2O14P2
chebi:58335				sedoheptulose 1,7-bisphosphate(4-)		sedoheptulose 1,7-bisphosphate	sedoheptulose 1,7-bisphosphate tetraanion	InChI=1S/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/p-4/t3-,5-,6-,7-/m1/s1	366.10990	1,7-di-O-phosphonato-D-altro-hept-2-ulose	C7H12O13P2	O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O	OKHXOUGRECCASI-SHUUEZRQSA-J				formula	C7H12O13P2
chebi:95302				N'-[(3,5-dibromo-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-2-hydroxybenzohydrazide		OVVHXMQMEYUTML-UHFFFAOYSA-N	C1=CC=C(C(=C1)C(=O)NNC=C2C=C(C=C(C2=O)Br)Br)O	InChI=1S/C14H10Br2N2O3/c15-9-5-8(13(20)11(16)6-9)7-17-18-14(21)10-3-1-2-4-12(10)19/h1-7,17,19H,(H,18,21)	414.048	C14H10Br2N2O3		chebi:53443		lincs	LSM-6653;	;formula	C14H10Br2N2O3
chebi:89600				PC(18:2(9Z,12Z)/20:3(5Z,8Z,11Z))		DCJXJVWGBOCAHZ-UZVREBQPSA-N	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:2/20:3)	PC(18:2/20:3)	Phosphatidylcholine(38:5)	PC(18:2n6/20:3n9)	Lecithin	808.121	C46H82NO8P	GPCho(38:5)	PC(38:5)	PC(18:2w6/20:3w9)	1-Linoleoyl-2-meadoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:2n6/20:3n9)	GPCho(18:2w6/20:3w9)	(2-{[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(18:2/20:3)	PC aa C38:5	Phosphatidylcholine(18:2w6/20:3w9)	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h15,17,20-22,24-25,27,31,33,44H,6-14,16,18-19,23,26,28-30,32,34-43H2,1-5H3/b17-15-,22-20-,24-21-,27-25-,33-31-/t44-/m1/s1	GPCho(18:2n6/20:3n9)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08139;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO8P;	;pmid	24023812
chebi:114786				sodium disulfite		Sodium metabisulphite	disodium oxido(oxo)-kappa(4)-sulfanesulfonate	HRZFUMHJMZEROT-UHFFFAOYSA-L	Disodium metabisulfite	Na2O5S2	S(S([O-])=O)([O-])(=O)=O.[Na+].[Na+]	Disulfurous acid, disodium salt	Pyrosulfurous acid, disodium salt	sodium metabisulfite	Disodium disulfite	190.109	Sodium pyrosulfite	sodium pyrosulphite	InChI=1S/2Na.H2O5S2/c;;1-6(2)7(3,4)5/h;;(H,1,2)(H,3,4,5)/q2*+1;/p-2	Disodium pyrosulfite	Disodium disulphite	Na2S2O5	E223				wikipedia	Sodium_metabisulfite;	;kegg	D02054;	;formula	Na2O5S2;	;cas	7681-57-4;	;pmid	27037703	26515667	26700884	26799451	26928470;	;reaxys	18846778
chebi:113403				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)N=N2)[C@H](C)CO	InChI=1S/C23H35N5O5S/c1-17-8-5-6-9-22(17)34(31,32)26(4)14-21-18(2)12-28(19(3)15-29)23(30)10-7-11-27-13-20(16-33-21)24-25-27/h5-6,8-9,13,18-19,21,29H,7,10-12,14-16H2,1-4H3/t18-,19-,21-/m1/s1	BGKHIKCFNCIYGU-SFHLNBCPSA-N	C23H35N5O5S	493.621		chebi:24995		lincs	LSM-24813;	;formula	C23H35N5O5S
chebi:121106				3-[di(propan-2-yl)phosphorylmethyl]benzonitrile		249.289	C14H20NOP	CC(C)P(=O)(CC1=CC=CC(=C1)C#N)C(C)C	XWXLGRKZBVPABR-UHFFFAOYSA-N	InChI=1S/C14H20NOP/c1-11(2)17(16,12(3)4)10-14-7-5-6-13(8-14)9-15/h5-8,11-12H,10H2,1-4H3		chebi:18379		lincs	LSM-32549;	;formula	C14H20NOP
chebi:36034				octadecynoic acid		ODYA	C18H32O2	ODYAs	octadecynoic acid	octadecynoic acids	a-18:1		chebi:25413	chebi:59202	chebi:15904	chebi:25380		pmid	3999930;	;formula	C18H32O2
chebi:94581				(8R,9S,13S,14R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol		C18H24O3	288.382	PROQIPRRNZUXQM-WJQMWINMSA-N	C[C@]12CC[C@H]3[C@H]([C@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O	InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15-,16-,17+,18+/m1/s1				lincs	LSM-5468;	;formula	C18H24O3
chebi:9662				triacetylene		74.08008	HC#CC#CC#CH	1,3,5-Hexatriyne	C6H2	MZHROOGPARRVHS-UHFFFAOYSA-N	Triacetylene	hexa-1,3,5-triyne	HC#C-C#C-C#CH	InChI=1S/C6H2/c1-3-5-6-4-2/h1-2H	C#CC#CC#C		chebi:73477	chebi:33652		beilstein	1731000;	;kegg	C08463;	;gmelin	277863;	;formula	C6H2;	;cas	3161-99-7;	;knapsack	C00001297
chebi:127947				1-[(1S,2aR,8bR)-1-(hydroxymethyl)-4-[(2-methoxyphenyl)-oxomethyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-(3-pyridinyl)ethanone		XLJJZSBNOHLXNG-SGIRGMQISA-N	443.495	InChI=1S/C26H25N3O4/c1-33-23-11-5-3-9-19(23)26(32)28-15-21-25(18-8-2-4-10-20(18)28)22(16-30)29(21)24(31)13-17-7-6-12-27-14-17/h2-12,14,21-22,25,30H,13,15-16H2,1H3/t21-,22+,25+/m0/s1	C26H25N3O4	COC1=CC=CC=C1C(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)CC4=CN=CC=C4)CO)C5=CC=CC=C52				lincs	LSM-39503;	;formula	C26H25N3O4
chebi:71377				N-docosanoyl-15-methylhexadecasphing-4-enine		608.03360	Cer (d17:1;2/22:0)	Cer 39:1;2	XMCZTIGIXKXPGG-KNEGYRQWSA-N	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]docosanamide	C39H77NO3	InChI=1S/C39H77NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-31-34-39(43)40-37(35-41)38(42)33-30-27-24-21-19-20-23-26-29-32-36(2)3/h30,33,36-38,41-42H,4-29,31-32,34-35H2,1-3H3,(H,40,43)/b33-30+/t37-,38+/m0/s1		chebi:70846		pmid	23894595;	;formula	C39H77NO3
chebi:70734				lurasidone(1+)		PQXKDMSYBGKCJA-CVTJIBDQSA-O	lurasidone cation	493.68400	C28H37N4O2S	4-(1,2-benzothiazol-3-yl)-1-{[(1R,2R)-2-{[(3aR,4S,7R,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]methyl}cyclohexyl]methyl}piperazin-1-ium	InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/p+1/t18-,19+,20-,21-,24+,25-/m0/s1	[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(=O)N(C[C@@H]1CCCC[C@H]1C[NH+]1CCN(CC1)c1nsc3ccccc13)C2=O				formula	C28H37N4O2S
chebi:108126				2-[[(3,5-dichloro-4-ethoxyphenyl)-oxomethyl]amino]benzoic acid		C16H13Cl2NO4	InChI=1S/C16H13Cl2NO4/c1-2-23-14-11(17)7-9(8-12(14)18)15(20)19-13-6-4-3-5-10(13)16(21)22/h3-8H,2H2,1H3,(H,19,20)(H,21,22)	FHFFZQVWNMAMDH-UHFFFAOYSA-N	354.185	CCOC1=C(C=C(C=C1Cl)C(=O)NC2=CC=CC=C2C(=O)O)Cl		chebi:22702		lincs	LSM-19503;	;formula	C16H13Cl2NO4
chebi:581177		chebi:2517	chebi:583079		agrimoniin		BZAFROBDXRJYTQ-JVEQELPQSA-N	Oc1cc(cc(Oc2c(O)c(O)c(O)cc2C(=O)O[C@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)O[C@H]3[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)O[C@@H]23)c1O)C(=O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12	InChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)50(98)59(107)41(19)43-21(78(119)131-69)9-31(90)52(100)61(43)109)65-35(125-81)12-122-72(113)15-3-25(84)46(94)55(103)37(15)39-17(74(115)127-65)5-27(86)48(96)57(39)105)2-34(45(24)93)124-64-23(11-33(92)54(102)63(64)111)80(121)134-82-70-68(130-77(118)20-8-30(89)51(99)60(108)42(20)44-22(79(120)132-70)10-32(91)53(101)62(44)110)66-36(126-82)13-123-73(114)16-4-26(85)47(95)56(104)38(16)40-18(75(116)128-66)6-28(87)49(97)58(40)106/h1-11,35-36,65-70,81-111H,12-13H2/t35-,36-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1	C82H54O52	1871.27500				kegg	C10210;	;formula	C82H54O52;	;cas	82203-01-8;	;pmid	1444208;	;knapsack	C00002907;	;reaxys	5725677
chebi:125015				N,N-dimethyl-4-[4-[(1S,5R)-3-(5-pyrimidinylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzamide		413.516	InChI=1S/C25H27N5O/c1-29(2)25(31)21-9-5-19(6-10-21)18-3-7-20(8-4-18)24-22-14-30(15-23(24)28-22)13-17-11-26-16-27-12-17/h3-12,16,22-24,28H,13-15H2,1-2H3/t22-,23+,24?	CJCIFMWOBWFRHE-VSGJHWFKSA-N	C25H27N5O	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=CN=CN=C5				lincs	LSM-36477;	;formula	C25H27N5O
chebi:59501				beta-D-GlcpNAc-(1->3)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-[beta-D-GlcpNAc-(1->3)]-alpha-L-Rhap		2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-rhamnopyranose	GlcNAcbeta1-3(GlcNAcbeta1-3Rhaalpha1-31Rhaalpha-2)Rhaalpha	beta-D-GlcNAc-(1->3)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->2)-[beta-D-GlcNAc-(1->3)]-alpha-L-Rha	GlcNAcbeta1-3Rhaalpha1-31Rhaalpha-2(GlcNAcbeta1-3)Rhaalpha	C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)]-6-deoxy-alpha-L-mannopyranose	GAS CWPS Pentasaccharide	C34H58N2O23	InChI=1S/C34H58N2O23/c1-8-19(43)28(58-32-16(36-12(5)40)23(47)21(45)14(7-38)55-32)29(30(50)51-8)59-34-25(49)27(18(42)10(3)53-34)57-33-24(48)26(17(41)9(2)52-33)56-31-15(35-11(4)39)22(46)20(44)13(6-37)54-31/h8-10,13-34,37-38,41-50H,6-7H2,1-5H3,(H,35,39)(H,36,40)/t8-,9-,10-,13+,14+,15+,16+,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-/m0/s1	N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnosyl-(1->2)]-alpha-L-rhamnose	862.82390	UFZYIWVCBVWJRY-UKEZEHJMSA-N				pmid	9122216	1423345;	;formula	C34H58N2O23
chebi:131852				diethyl (1-\{[(2-chloroethyl)(nitroso)carbamoyl]amino\}ethyl)phosphonate		InChI=1S/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14)	YAKWPXVTIGTRJH-UHFFFAOYSA-N	315.691	C(NC(P(=O)(OCC)OCC)C)(N(N=O)CCCl)=O	diethyl (1-{[(2-chloroethyl)(nitroso)carbamoyl]amino}ethyl)phosphonate	C9H19ClN3O5P				formula	C9H19ClN3O5P
chebi:98003				2-[(2R,4aR,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1R)-1-phenylethyl]acetamide		UIBIEJVTTJAUBZ-SDYNEGHTSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]3[C@H](O2)COC4=C(C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)Cl)C(=O)N3C	C30H32ClN3O6S	598.112	InChI=1S/C30H32ClN3O6S/c1-19(20-6-4-3-5-7-20)32-29(35)17-23-11-14-26-28(40-23)18-39-27-15-10-22(16-25(27)30(36)34(26)2)33-41(37,38)24-12-8-21(31)9-13-24/h3-10,12-13,15-16,19,23,26,28,33H,11,14,17-18H2,1-2H3,(H,32,35)/t19-,23-,26-,28-/m1/s1		chebi:35358		lincs	LSM-9382;	;formula	C30H32ClN3O6S
chebi:93508				2-cyclopentyl-5-(prop-2-enylamino)-4-oxazolecarbonitrile		C=CCNC1=C(N=C(O1)C2CCCC2)C#N	ZODKOHJNVBBFNH-UHFFFAOYSA-N	217.267	InChI=1S/C12H15N3O/c1-2-7-14-12-10(8-13)15-11(16-12)9-5-3-4-6-9/h2,9,14H,1,3-7H2	C12H15N3O				lincs	LSM-3931;	;formula	C12H15N3O
chebi:44588		chebi:44587	chebi:33078		1-naphthyloxyacetic acid		(1-naphthalenyloxy)acetic acid	InChI=1S/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)	202.20600	GHRYSOFWKRRLMI-UHFFFAOYSA-N	(naphthalen-1-yloxy)acetic acid	(1-naphthyloxy)acetic acid	1-naphthyloxyacetic acid	1-naphthoxyacetic acid	C12H10O3	NAPHTHYLOXYACETIC ACID	OC(=O)COc1cccc2ccccc12		chebi:50396		cas	2976-75-2;	;beilstein	1912165;	;pdbechem	NOA;	;gmelin	2157801;	;formula	C12H10O3	202.20600
chebi:107708				2-[6-[(5-chloro-2-methoxyphenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetic acid ethyl ester		CCOC(=O)CN1C2=C(C=C(C=C2)S(=O)(=O)NC3=C(C=CC(=C3)Cl)OC)OC1=O	440.857	InChI=1S/C18H17ClN2O7S/c1-3-27-17(22)10-21-14-6-5-12(9-16(14)28-18(21)23)29(24,25)20-13-8-11(19)4-7-15(13)26-2/h4-9,20H,3,10H2,1-2H3	SSIQGXKDSAJLCZ-UHFFFAOYSA-N	C18H17ClN2O7S		chebi:46874		lincs	LSM-19087;	;formula	C18H17ClN2O7S
chebi:74981				alpha-L-Rhap-(1->3)-[alpha-L-Rhap-(1->3)-beta-D-Glcp-(1->4)]-alpha-D-Glcp-(1->2)-alpha-D-Glcp		alpha-L-Rha-(1->3)-beta-D-Glc-(1->4)-[alpha-L-Rha-(1->3)]-alpha-D-Glc-(1->2)-alpha-D-Glc	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C30H52O24/c1-6-11(34)15(38)18(41)27(46-6)52-23-14(37)9(4-32)49-29(20(23)43)51-22-10(5-33)50-30(54-25-17(40)13(36)8(3-31)48-26(25)45)21(44)24(22)53-28-19(42)16(39)12(35)7(2)47-28/h6-45H,3-5H2,1-2H3/t6-,7-,8+,9+,10+,11-,12-,13+,14+,15+,16+,17-,18+,19+,20+,21+,22+,23-,24+,25+,26-,27-,28-,29-,30+/m0/s1	alpha-L-rhamnosyl-(1->3)-[alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl-(1->4)]-alpha-D-glucosyl-(1->2)-alpha-D-glucose	C30H52O24	6-deoxy-alpha-L-mannopyranosyl-(1->3)-[6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranose	alpha-L-Rhap-(1->3)-beta-D-Glcp-(1->4)-[alpha-L-Rhap-(1->3)]-alpha-D-Glcp-(1->2)-alpha-D-Glcp	UVJPCPROJZIFAV-YAUCMBIBSA-N	alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl-(1->4)-[alpha-L-rhamnosyl-(1->3)]-alpha-D-glucosyl-(1->2)-alpha-D-glucose	796.71950	alpha-L-Rha-(1->3)-[alpha-L-Rha-(1->3)-beta-D-Glc-(1->4)]-alpha-D-Glc-(1->2)-alpha-D-Glc	PS-I				pmid	27091615	23795894	23836132;	;formula	C30H52O24
chebi:106479				(5S,6R,9R)-14-(benzenesulfonamido)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		VGEAOMRMXWKHAS-UMEGOILYSA-N	InChI=1S/C27H38N4O6S/c1-18(2)28-27(33)31-15-19(3)25(36-6)16-30(5)26(32)23-13-12-21(14-24(23)37-17-20(31)4)29-38(34,35)22-10-8-7-9-11-22/h7-14,18-20,25,29H,15-17H2,1-6H3,(H,28,33)/t19-,20-,25-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	546.681	C27H38N4O6S		chebi:24995		lincs	LSM-17838;	;formula	C27H38N4O6S
chebi:24480				heme o		heme O	haem o	heme o	838.856	C49H58FeN4O5				cas	137397-56-9;	;kegg	C15672;	;come	MOL000017;	;formula	C49H58FeN4O5
chebi:103485				N-[(3R,9R,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4	InChI=1S/C36H45N3O6/c1-25-22-39(26(2)24-40)36(43)31-21-30(37-34(41)28-14-7-5-8-15-28)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-38(4)35(42)29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,40H,11-13,20,22-24H2,1-4H3,(H,37,41)/t25-,26+,27-,33+/m1/s1	C36H45N3O6	615.760	ZQNJSJYLLBSSCW-CYNXIGLJSA-N		chebi:24995		lincs	LSM-14829;	;formula	C36H45N3O6
chebi:87776				isobutyl 2-phenylethyl 2,6-pyridinedicarboxylate		TZKVLZPGKZHHNX-UHFFFAOYSA-N	InChI=1S/C19H21NO4/c1-14(2)13-24-19(22)17-10-6-9-16(20-17)18(21)23-12-11-15-7-4-3-5-8-15/h3-10,14H,11-13H2,1-2H3	C1=CC=CC(=C1)CCOC(C2=NC(C(OCC(C)C)=O)=CC=C2)=O	C19H21NO4	2-methylpropyl 2-phenylethyl pyridine-2,6-dicarboxylate	327.375				formula	C19H21NO4
chebi:86805				lignin cw compound-282		CCC(C1=CC(C=2C=C(C=C(C2OC(C)=O)OC)C(CC)OC(C)=O)=C(C(=C1)OC)OC(C)=O)OC(C)=O	ABSSVVFAIPWUHX-UHFFFAOYSA-N	InChI=1S/C28H34O10/c1-9-23(35-15(3)29)19-11-21(27(37-17(5)31)25(13-19)33-7)22-12-20(24(10-2)36-16(4)30)14-26(34-8)28(22)38-18(6)32/h11-14,23-24H,9-10H2,1-8H3	C28H34O10	530.215197288				formula	C28H34O10
chebi:108719				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide		C24H28N4O4S	InChI=1S/C24H28N4O4S/c1-14-12-28(15(2)13-29)24(31)16-7-6-9-18(21(16)32-19(14)11-25-3)26-22(30)23-27-17-8-4-5-10-20(17)33-23/h4-10,14-15,19,25,29H,11-13H2,1-3H3,(H,26,30)/t14-,15-,19-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC4=CC=CC=C4S3)O[C@H]1CNC)[C@@H](C)CO	468.571	YQJJHWKDDJGBPX-DOXZYTNZSA-N				lincs	LSM-20118;	;formula	C24H28N4O4S
chebi:84794				1-hexadecanoyl-2-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycero-3-phosphocholine		CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C\\C\\C=C\\C\\C=C\\C\\C=C\\CCCCC	IIZPXYDJLKNOIY-LBKRVYFZSA-N	C44H80NO8P	(2R)-3-(hexadecanoyloxy)-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	782.08170	PC(16:0/20:4(5E,8E,11E,14E))	PC(16:0/20:4)	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,42H,6-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/b16-14+,21-20+,25-23+,31-29+/t42-/m1/s1		chebi:64520		formula	C44H80NO8P;	;lipid_maps_instance	LMGP01010629
chebi:70166				eutypoid D		3-(3,5-dihydroxyphenyl)-4-(4-hydroxybenzyl)furan-2(5H)-one	Oc1ccc(CC2=C(C(=O)OC2)c2cc(O)cc(O)c2)cc1	QHJKSEDOBYAWIB-UHFFFAOYSA-N	InChI=1S/C17H14O5/c18-13-3-1-10(2-4-13)5-12-9-22-17(21)16(12)11-6-14(19)8-15(20)7-11/h1-4,6-8,18-20H,5,9H2	298.29010	C17H14O5		chebi:50523		pmid	21126094;	;formula	C17H14O5;	;reaxys	21218500
chebi:122255				N-[(2R,3R,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide		BFDDYBZFCVNWOI-KYJSFNMBSA-N	C1=CC=C(C(=C1)CNC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=NC=CN=C3)F	C20H21FN4O4	InChI=1S/C20H21FN4O4/c21-15-4-2-1-3-13(15)10-24-19(27)9-14-5-6-16(18(12-26)29-14)25-20(28)17-11-22-7-8-23-17/h1-8,11,14,16,18,26H,9-10,12H2,(H,24,27)(H,25,28)/t14-,16-,18+/m1/s1	400.404		chebi:37622		lincs	LSM-33698;	;formula	C20H21FN4O4
chebi:17627		chebi:14957	chebi:5651		ferroheme b		protoferroheme	(protoporphyrinato)iron(II)	ferroprotoheme	InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;	ferrous protoheme IX	iron(II) protoporphyrin IX	ferrous protoheme	616.48700	KABFMIBPWCXCRK-RGGAHWMASA-L	Fe(ppIX)	C34H32FeN4O4	Haem	[Fe(ppIX)]	ferroprotoporphyrin IX	CC1=C(CCC(O)=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2	[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(II)	Protoheme	Heme		chebi:26355		cas	14875-96-8;	;pdbechem	HEM;	;kegg	C00032;	;gmelin	95291;	;formula	C34H32FeN4O4;	;beilstein	953574;	;pdb	3KS0;	;pmid	20546754;	;ymdb	YMDB00041
chebi:123850				N-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO	UJDQBCQJOGKHTG-SEXOINJZSA-N	C28H39N3O6S	545.693	InChI=1S/C28H39N3O6S/c1-19-15-31(20(2)18-32)28(33)14-22-13-23(29-38(34,35)25-10-8-24(36-4)9-11-25)7-12-26(22)37-27(19)17-30(3)16-21-5-6-21/h7-13,19-21,27,29,32H,5-6,14-18H2,1-4H3/t19-,20-,27-/m1/s1		chebi:35358		lincs	LSM-35292;	;formula	C28H39N3O6S
chebi:1372				1-pyrroline-5-carboxylic acid		113.11460	OC(=O)C1CCC=N1	3,4-Dihydro-2H-Pyrrole-2-carboxylate	InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)	Delta(1)-pyrroline-5-carboxylic acid	DWAKNKKXGALPNW-UHFFFAOYSA-N	C5H7NO2	3,4-dihydro-2H-pyrrole-2-carboxylic acid		chebi:19098		beilstein	111941;	;kegg	C04322;	;hmdb	HMDB01301;	;formula	C5H7NO2;	;cas	2906-39-0;	;reaxys	111941
chebi:113675				3-cyclohexyl-1-[[(2S,3R)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C29H39FN4O6S	InChI=1S/C29H39FN4O6S/c1-19-16-34(20(2)18-35)28(36)24-10-7-11-25(32-41(38,39)23-14-12-21(30)13-15-23)27(24)40-26(19)17-33(3)29(37)31-22-8-5-4-6-9-22/h7,10-15,19-20,22,26,32,35H,4-6,8-9,16-18H2,1-3H3,(H,31,37)/t19-,20+,26-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	590.709	PZASEUVCJBPSCE-BVFVYWQFSA-N		chebi:35358		lincs	LSM-25107;	;formula	C29H39FN4O6S
chebi:96986				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3=CC=NC=C3)N=N2)[C@@H](C)CO	444.528	C22H32N6O4	InChI=1S/C22H32N6O4/c1-16-11-28(17(2)14-29)21(30)5-4-10-27-12-19(24-25-27)15-32-20(16)13-26(3)22(31)18-6-8-23-9-7-18/h6-9,12,16-17,20,29H,4-5,10-11,13-15H2,1-3H3/t16-,17+,20+/m1/s1	NSEOCVGIAYKUAZ-UWVAXJGDSA-N		chebi:24995		lincs	LSM-8365;	;formula	C22H32N6O4
chebi:109235				2-[[[2-[(4-bromophenyl)sulfonyl-(phenylmethyl)amino]-1-oxoethyl]hydrazinylidene]methyl]benzoic acid		C23H20BrN3O5S	C1=CC=C(C=C1)CN(CC(=O)NN=CC2=CC=CC=C2C(=O)O)S(=O)(=O)C3=CC=C(C=C3)Br	InChI=1S/C23H20BrN3O5S/c24-19-10-12-20(13-11-19)33(31,32)27(15-17-6-2-1-3-7-17)16-22(28)26-25-14-18-8-4-5-9-21(18)23(29)30/h1-14H,15-16H2,(H,26,28)(H,29,30)	530.392	DOLIZNCGVFAHJT-UHFFFAOYSA-N		chebi:35358		lincs	LSM-20632;	;formula	C23H20BrN3O5S
chebi:71267				resorcinol sulfate		Oc1cccc(OS(O)(=O)=O)c1	InChI=1S/C6H6O5S/c7-5-2-1-3-6(4-5)11-12(8,9)10/h1-4,7H,(H,8,9,10)	190.17400	resorcinol monosulfate	3-hydroxyphenyl hydrogen sulfate	C6H6O5S	QQOGTJREOAHYMT-UHFFFAOYSA-N		chebi:37919		reaxys	1959158;	;formula	C6H6O5S
chebi:129667				(8R,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		CBPIBJRMLNNXRJ-HZFUHODCSA-N	InChI=1S/C29H29FN4O2/c30-24-7-4-8-25(16-24)32-29(36)33-13-1-2-14-34-26(18-33)28(27(34)19-35)22-11-9-21(10-12-22)23-6-3-5-20(15-23)17-31/h3-12,15-16,26-28,35H,1-2,13-14,18-19H2,(H,32,36)/t26-,27-,28+/m0/s1	C1CCN2[C@@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	484.566	C29H29FN4O2		chebi:18379		lincs	LSM-41218;	;formula	C29H29FN4O2
chebi:84016				N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide		329.22200	InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)	CC(C)C(C)(NC(=O)C(C)Oc1ccc(Cl)cc1Cl)C#N	N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide	C15H18Cl2N2O2	IUOKJNROJISWRO-UHFFFAOYSA-N		chebi:35618	chebi:18379	chebi:23697	chebi:29347		formula	C15H18Cl2N2O2
chebi:97561				(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		477.571	KHFULICTXBCFCV-RLBRRGQKSA-N	C28H32FN3O3	InChI=1S/C28H32FN3O3/c29-23-8-4-3-7-19(23)14-32-25-21(22(16-33)26(32)27(34)30-13-17-9-10-17)15-31-24(25)12-11-20(28(31)35)18-5-1-2-6-18/h3-5,7-8,11-12,17,21-22,25-26,33H,1-2,6,9-10,13-16H2,(H,30,34)/t21-,22-,25+,26-/m0/s1	C1CC=C(C1)C2=CC=C3[C@H]4[C@@H](CN3C2=O)[C@@H]([C@H](N4CC5=CC=CC=C5F)C(=O)NCC6CC6)CO		chebi:22475		lincs	LSM-8940;	;formula	C28H32FN3O3
chebi:44274				1-methyl-5-(2-phenoxymethylpyrrolidine-1-sulfonyl)-1H-indole-2,3-dione		PFAYCUAUBOGVDX-AWEZNQCLSA-N	[H]c1c([H])c([H])c(OC([H])([H])[C@@]2([H])N(C([H])([H])C([H])([H])C2([H])[H])S(=O)(=O)c2c([H])c([H])c3N(C(=O)C(=O)c3c2[H])C([H])([H])[H])c([H])c1[H]	400.44928	1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-INDOLE-2,3-DIONE	1-methyl-5-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-1H-indole-2,3-dione	C20H20N2O5S	InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1		chebi:35358		pdbechem	MSI;	;formula	C20H20N2O5S
chebi:85726				triacylglycerol 48:1		TG(48:1)	805.3043	[*]C(=O)OCC(COC([*])=O)OC([*])=O	C51H96O6	triacylglycerol(48:1)	TAG(48:1)	TAG 48:1		chebi:17855		formula	C51H96O6
chebi:15344		chebi:22172	chebi:40507	chebi:2391		acetoacetic acid		3-oxobutanoic acid	3-Oxobutanoic acid	WDJHALXBUFZDSR-UHFFFAOYSA-N	3-Oxobutyric acid	C4H6O3	beta-Ketobutyric acid	Acetoacetic acid	102.08864	3-Ketobutyric acid	3-ketobutanoic acid	CC(=O)CC(O)=O	InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)		chebi:47881		wikipedia	Acetoacetic_acid;	;um-bbd_compid	c0069;	;kegg	C00164;	;formula	C4H6O3;	;lipid_maps_instance	LMFA01060003;	;beilstein	1747690;	;metacyc	3-KETOBUTYRATE;	;knapsack	C00007458;	;reaxys	1747690;	;cas	541-50-4;	;hmdb	HMDB00060;	;drugbank	DB01762;	;pmid	3884391	21806064	22382897	20444635	17190852
chebi:97040				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-phenoxybenzenesulfonamide		InChI=1S/C28H37N5O6S/c1-21-16-33(22(2)19-34)28(35)10-7-15-32-17-23(29-30-32)20-38-27(21)18-31(3)40(36,37)26-13-11-25(12-14-26)39-24-8-5-4-6-9-24/h4-6,8-9,11-14,17,21-22,27,34H,7,10,15-16,18-20H2,1-3H3/t21-,22-,27-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)N=N2)[C@H](C)CO	SYWTUHWEQAODFK-VHFRWLAGSA-N	C28H37N5O6S	571.690		chebi:35618		lincs	LSM-8419;	;formula	C28H37N5O6S
chebi:48890				1,3-thiazolecarboxamide		1,3-thiazolecarboxamides		chebi:29347		formula	
chebi:86004				5-(2'-carboxyethyl)-4,6-dihydroxypicolinic acid		227.17090	InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3H,1-2H2,(H,12,13)(H,15,16)(H2,10,11,14)	MEACACCQPBWCOO-UHFFFAOYSA-N	OC(=O)CCc1c(O)cc([nH]c1=O)C(O)=O	C9H9NO6	5-(2-carboxyethyl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid		chebi:36145		kegg	C05655;	;hmdb	HMDB06794;	;formula	C9H9NO6
chebi:108372				N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-ethylphenyl)-2-thiophenecarboxamide		CCC1=CC=CC=C1N(C2CS(=O)(=O)C=C2)C(=O)C3=CC=CS3	C17H17NO3S2	YQLDWBIGLBQWAP-UHFFFAOYSA-N	InChI=1S/C17H17NO3S2/c1-2-13-6-3-4-7-15(13)18(14-9-11-23(20,21)12-14)17(19)16-8-5-10-22-16/h3-11,14H,2,12H2,1H3	347.455				lincs	LSM-19748;	;formula	C17H17NO3S2
chebi:10150				[epicatechin-(4beta->8)]5-epicatechin		UUOWTYGESRVWCF-WKWFDMPLSA-N	(1(2)R,1(3)R,1(4)R,2(2)R,2(3)R,2(4)R,3(2)R,3(3)R,3(4)R,4(2)R,4(3)R,4(4)R,5(2)R,5(3)R,5(4)S,6(2)R,6(3)R)-1(2),2(2),3(2),4(2),5(2),6(2)-hexakis(3,4-dihydroxyphenyl)-1(3),1(4),2(3),2(4),3(3),3(4),4(3),4(4),5(3),5(4),6(3),6(4)-dodecahydro-1(2)H,2(2)H,3(2)H,4(2)H,5(2)H,6(2)H-[1(4),2(8):2(4),3(8):3(4),4(8):4(4),5(8):5(4),6(8)-sexi-1-benzopyran]-1(3),1(5),1(7),2(3),2(5),2(7),3(3),3(5),3(7),4(3),4(5),4(7),5(3),5(5),5(7),6(3),6(5),6(7)-octadecol	O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6c([C@@H]7[C@@H](O)[C@H](Oc8cc(O)cc(O)c78)c7ccc(O)c(O)c7)c(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	C90H74O36	InChI=1S/C90H74O36/c91-33-19-48(105)60-59(20-33)121-81(28-2-8-36(93)43(100)14-28)75(116)70(60)62-50(107)23-52(109)64-72(77(118)83(123-87(62)64)30-4-10-38(95)45(102)16-30)66-54(111)25-56(113)68-74(79(120)85(125-89(66)68)32-6-12-40(97)47(104)18-32)69-57(114)26-55(112)67-73(78(119)84(126-90(67)69)31-5-11-39(96)46(103)17-31)65-53(110)24-51(108)63-71(76(117)82(124-88(63)65)29-3-9-37(94)44(101)15-29)61-49(106)22-41(98)34-21-58(115)80(122-86(34)61)27-1-7-35(92)42(99)13-27/h1-20,22-26,58,70-85,91-120H,21H2/t58-,70-,71+,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m1/s1	1731.52900				cas	88847-05-6;	;kegg	C10222;	;knapsack	C00002918;	;reaxys	5696286;	;formula	C90H74O36
chebi:128205				1-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(4-methylphenyl)sulfonyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-2-(3-pyridinyl)ethanone		C31H34N4O5S	InChI=1S/C31H34N4O5S/c1-21-5-8-24(9-6-21)41(38,39)35-20-31(11-14-34(15-12-31)28(37)16-22-4-3-13-32-18-22)29-25-10-7-23(40-2)17-26(25)33-30(29)27(35)19-36/h3-10,13,17-18,27,33,36H,11-12,14-16,19-20H2,1-2H3/t27-/m0/s1	NDQFUSVNTKGLAV-MHZLTWQESA-N	574.693	CC1=CC=C(C=C1)S(=O)(=O)N2CC3(CCN(CC3)C(=O)CC4=CN=CC=C4)C5=C([C@@H]2CO)NC6=C5C=CC(=C6)OC				lincs	LSM-39760;	;formula	C31H34N4O5S
chebi:107436				2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-8-purinyl]thio]propanoic acid methyl ester		CC(C)CCN1C2=C(N=C1SC(C)C(=O)OC)N(C(=O)NC2=O)C	354.426	HQQCGZDMNBZXKF-UHFFFAOYSA-N	C15H22N4O4S	InChI=1S/C15H22N4O4S/c1-8(2)6-7-19-10-11(18(4)14(22)17-12(10)20)16-15(19)24-9(3)13(21)23-5/h8-9H,6-7H2,1-5H3,(H,17,20,22)				lincs	LSM-18791;	;formula	C15H22N4O4S
chebi:131993				lysophosphatidylethanolamine 22:5		C27H46NO7P	LPE 22:5	[C@](CO*)(O*)([H])COP(OCCN)(=O)O	LPE(22:5)	527.631	PE 22:5_0:0		chebi:64574		formula	C27H46NO7P
chebi:122392				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-pyrimidinylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		InChI=1S/C20H22N4O4/c25-12-18-17(24-20(27)14-4-2-1-3-5-14)7-6-16(28-18)10-19(26)22-11-15-8-9-21-13-23-15/h1-9,13,16-18,25H,10-12H2,(H,22,26)(H,24,27)/t16-,17-,18-/m0/s1	382.414	C20H22N4O4	C1=CC=C(C=C1)C(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=NC=NC=C3	JMJYAJMXQVZTFW-BZSNNMDCSA-N		chebi:22702		lincs	LSM-33835;	;formula	C20H22N4O4
chebi:62220				pyocyanin		pyocyanine	1-hydroxy-5-methylphenazin-5-ium	211.23920	C13H11N2O	YNCMLFHHXWETLD-UHFFFAOYSA-O	C[n+]1c2ccccc2nc2c(O)cccc12	InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3/p+1	pyocyanin	5-methylphenazin-1(5H)-one				metacyc	CPD-12847;	;pmid	3150520	2422042	4202997	9078238	19869911	3028961	2547716	6774217	2106495	14210570	415847	6782436	1500199	6243619	4977219;	;formula	C13H11N2O;	;reaxys	3908208
chebi:92564				5-[[[anilino(sulfanylidene)methyl]hydrazinylidene]methyl]-1-(4-chlorophenyl)-4-pyrazolecarboxylic acid methyl ester		413.882	COC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)Cl)C=NNC(=S)NC3=CC=CC=C3	IOTJXEMRQZVVKK-UHFFFAOYSA-N	C19H16ClN5O2S	InChI=1S/C19H16ClN5O2S/c1-27-18(26)16-11-22-25(15-9-7-13(20)8-10-15)17(16)12-21-24-19(28)23-14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,28)				lincs	LSM-2707;	;formula	C19H16ClN5O2S
chebi:65384				alisiaquninone C		InChI=1S/C23H23NO7S/c1-21-4-3-5-22(2)14-9-12-11(8-13(14)19(27)23(28,20(21)22)31-10-21)17(26)18-15(16(12)25)24-6-7-32(18,29)30/h8-9,20,24,28H,3-7,10H2,1-2H3/t20-,21-,22-,23+/m1/s1	[H][C@@]12[C@]3(C)CCC[C@]1(C)c1cc4C(=O)C5=C(C(=O)c4cc1C(=O)[C@]2(O)OC3)S(=O)(=O)CCN5	C23H23NO7S	457.49600	(3aS,5aR,14bS,14cS)-5a-hydroxy-3a,14b-dimethyl-1,2,3,3a,4,5a,11,12,14b,14c-decahydrofuro[4',3',2':4,5]tetrapheno[9,10-b][1,4]thiazine-6,8,13(10H)-trione 9,9-dioxide	SFWTYJIXVMNTBL-ODAXIHTASA-N		chebi:25830	chebi:32863	chebi:59780		reaxys	19205155;	;formula	C23H23NO7S;	;pmid	18512987
chebi:34978				cloxacillin sodium monohydrate		[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O	475.87925	Cloxapen	Sodium cloxacillin monohydrate	Bactopen	C19H17ClN3O5S.Na.H2O	C19H19ClN3NaO6S	InChI=1S/C19H18ClN3O5S.Na.H2O/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;;/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1	cloxacillin sodium hydrate	KCUWTKOTPIUBRI-VICXVTCVSA-M	Tegopen	sodium 2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylate hydrate				cas	7081-44-9;	;kegg	D02231	C14010;	;formula	C19H17ClN3O5S.Na.H2O	C19H19ClN3NaO6S
chebi:107443				LSM-18798		436.868	C19H17ClN2O6S	JWQADHOLTGFLAO-UHFFFAOYSA-N	InChI=1S/C19H17ClN2O6S/c1-11-17(19(24)27-2)18(23)16(22-11)9-13-5-6-14(28-13)10-21-29(25,26)15-7-3-12(20)4-8-15/h3-9,17,21H,10H2,1-2H3	CC1=NC(=CC2=CC=C(O2)CNS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)C1C(=O)OC		chebi:35358		lincs	LSM-18798;	;formula	C19H17ClN2O6S
chebi:95258				[2-chloroethyl-[(2-chloroethylamino)-oxomethyl]amino]-oxidoammonium		C(CCl)NC(=O)N(CCCl)[NH2+][O-]	InChI=1S/C5H11Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4,9H2,(H,8,11)	IIJOAQBKDPUMEO-UHFFFAOYSA-N	C5H11Cl2N3O2	216.066		chebi:35363		lincs	LSM-6584;	;formula	C5H11Cl2N3O2
chebi:65511				blancoxanthone		C23H22O5	5,10-dihydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one	InChI=1S/C23H22O5/c1-6-22(2,3)16-20-13(10-11-23(4,5)28-20)18(26)15-17(25)12-8-7-9-14(24)19(12)27-21(15)16/h6-11,24,26H,1H2,2-5H3	VCRGQEOJJJBBNZ-UHFFFAOYSA-N	378.41780	CC1(C)Oc2c(C=C1)c(O)c1c(oc3c(O)cccc3c1=O)c2C(C)(C)C=C	inoxanthone		chebi:71238		pmid	15684529;	;formula	C23H22O5;	;reaxys	6826493
chebi:104280				N-[(4S,7R,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		459.622	InChI=1S/C26H41N3O4/c1-18-14-29(15-21-9-7-6-8-10-21)19(2)17-33-24-12-11-22(27-20(3)30)13-23(24)26(31)28(4)16-25(18)32-5/h11-13,18-19,21,25H,6-10,14-17H2,1-5H3,(H,27,30)/t18-,19+,25+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3	C26H41N3O4	YEIJZPFIQUPCSE-WYEJZRMESA-N		chebi:24995		lincs	LSM-15645;	;formula	C26H41N3O4
chebi:92948				3-bromo-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-2,6-dimethoxybenzamide		CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2OC)Br)OC	C16H23BrN2O3	GUJRSXAPGDDABA-NSHDSACASA-N	371.270	InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1		chebi:51681		lincs	LSM-3202;	;formula	C16H23BrN2O3
chebi:26434				pyrimidine 2'-deoxyribonucleoside monophosphate		pyrimidine 2'-deoxyribonucleoside monophosphates		chebi:19257	chebi:26438		
chebi:40856		chebi:40849	chebi:37053		2-amino-6-\{[(4-carboxyphenyl)amino]methyl\}-4-hydroxypteridin-1-ium		313.29166	PTERIC ACID	C14H13N6O3	2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium	JOAQINSXLLMRCV-UHFFFAOYSA-O	2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-METHYL]-4-HYDROXY-PTERIDIN-1-IUM	InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p+1	Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH+]1				pdbechem	APT;	;formula	313.29166	C14H13N6O3
chebi:91981				LSM-1944		InChI=1S/C18H19NO5/c1-19-4-3-9-5-14(21-2)17-15(16(9)19)10-6-12-13(23-8-22-12)7-11(10)18(20)24-17/h5-7,14-17H,3-4,8H2,1-2H3/t14-,15?,16+,17+/m0/s1	CN1CCC2=C[C@@H]([C@@H]3C([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)OC	329.348	DITOENWBJBNZSL-ORBLICNNSA-N	C18H19NO5				lincs	LSM-1944;	;formula	C18H19NO5
chebi:111996				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		PEPLWFCUXOTHLS-IPVFLDMMSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4	572.742	InChI=1S/C28H36N4O5S2/c1-19-6-9-23(10-7-19)39(34,35)30-22-8-11-25-24(14-22)28(33)31(4)16-26(36-5)20(2)15-32(21(3)18-37-25)17-27-29-12-13-38-27/h6-14,20-21,26,30H,15-18H2,1-5H3/t20-,21-,26-/m1/s1	C28H36N4O5S2		chebi:24995		lincs	LSM-23409;	;formula	C28H36N4O5S2
chebi:57415				N-(carboxylatoaminomethyl)urea		(carbamoylamino)methylcarbamate	HEQOQFYJHRGZCD-UHFFFAOYSA-M	InChI=1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)/p-1	C3H6N3O3	NC(=O)NCNC([O-])=O	N-(carboxyaminomethyl)urea	132.09800		chebi:37022		formula	C3H6N3O3
chebi:127142				4-[4-[(6R,7R,8S)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile		CDFZCHJOWIFRLR-BFLUCZKCSA-N	C27H29N3O3	443.538	InChI=1S/C27H29N3O3/c28-14-18-6-8-19(9-7-18)20-10-12-21(13-11-20)26-23-15-29(16-25(32)30(23)24(26)17-31)27(33)22-4-2-1-3-5-22/h6-13,22-24,26,31H,1-5,15-17H2/t23-,24+,26+/m0/s1	C1CCC(CC1)C(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N		chebi:18379		lincs	LSM-38704;	;formula	C27H29N3O3
chebi:126520				(6R,7S,8S)-8-(hydroxymethyl)-7-[4-(3-methoxyphenyl)phenyl]-4-[oxo(3-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CN=CC=C5	443.495	C26H25N3O4	REQXYHQUJXPQQP-ARNLJNQMSA-N	InChI=1S/C26H25N3O4/c1-33-21-6-2-4-19(12-21)17-7-9-18(10-8-17)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)20-5-3-11-27-13-20/h2-13,22-23,25,30H,14-16H2,1H3/t22-,23+,25-/m0/s1				lincs	LSM-38084;	;formula	C26H25N3O4
chebi:116410				4-chloro-N-[3-(3-methylanilino)-1-(5-nitro-2-furanyl)-3-oxoprop-1-en-2-yl]benzamide		425.823	C21H16ClN3O5	CC1=CC(=CC=C1)NC(=O)C(=CC2=CC=C(O2)[N+](=O)[O-])NC(=O)C3=CC=C(C=C3)Cl	MRRPZMLOSSTMBR-UHFFFAOYSA-N	InChI=1S/C21H16ClN3O5/c1-13-3-2-4-16(11-13)23-21(27)18(12-17-9-10-19(30-17)25(28)29)24-20(26)14-5-7-15(22)8-6-14/h2-12H,1H3,(H,23,27)(H,24,26)		chebi:16180		lincs	LSM-27864;	;formula	C21H16ClN3O5
chebi:119026				3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]benzamide		C20H27FN4O3	390.453	CC(C)C1=CN(N=N1)CC[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	InChI=1S/C20H27FN4O3/c1-13(2)18-11-25(24-23-18)9-8-16-6-7-17(19(12-26)28-16)22-20(27)14-4-3-5-15(21)10-14/h3-5,10-11,13,16-17,19,26H,6-9,12H2,1-2H3,(H,22,27)/t16-,17-,19-/m1/s1	QKYXERGZTDIPLJ-ZHALLVOQSA-N				lincs	LSM-30475;	;formula	C20H27FN4O3
chebi:120345				2-[(2R,3S,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		448.510	InChI=1S/C22H25FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-12,15,18,20-21,25-26H,13-14H2,1H3,(H,24,27)/t15-,18-,20-,21-/m0/s1	C22H25FN2O5S	KEJHSICNFQEVJK-HGWQEYRNSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F		chebi:35358		lincs	LSM-31788;	;formula	C22H25FN2O5S
chebi:124137				4-(dimethylamino)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		525.684	C29H43N5O4	BKMUEFYULUJJDU-OREGWCPLSA-N	InChI=1S/C29H43N5O4/c1-21-17-34(22(2)20-35)29(37)16-24-15-25(31-28(36)7-6-14-32(3)4)8-9-26(24)38-27(21)19-33(5)18-23-10-12-30-13-11-23/h8-13,15,21-22,27,35H,6-7,14,16-20H2,1-5H3,(H,31,36)/t21-,22+,27+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO				lincs	LSM-35579;	;formula	C29H43N5O4
chebi:73524				Leu-Ala-Asp		C13H23N3O6	L-A-D	LAD	InChI=1S/C13H23N3O6/c1-6(2)4-8(14)12(20)15-7(3)11(19)16-9(13(21)22)5-10(17)18/h6-9H,4-5,14H2,1-3H3,(H,15,20)(H,16,19)(H,17,18)(H,21,22)/t7-,8-,9-/m0/s1	ZRLUISBDKUWAIZ-CIUDSAMLSA-N	L-leucyl-L-alanyl-L-aspartic acid	CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(O)=O	317.33820	L-Leu-L-Ala-L-Asp		chebi:47923		formula	C13H23N3O6
chebi:121628				4-[[[5-[[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxohexan-2-yl]amino]-oxomethyl]-1H-imidazol-4-yl]-oxomethyl]amino]benzoic acid ethyl ester		InChI=1S/C29H41N5O8/c1-8-40-25(37)18-12-14-19(15-13-18)33-23(35)21-22(32-17-31-21)24(36)34-20(26(38)41-28(2,3)4)11-9-10-16-30-27(39)42-29(5,6)7/h12-15,17,20H,8-11,16H2,1-7H3,(H,30,39)(H,31,32)(H,33,35)(H,34,36)/t20-/m0/s1	XIQFIGDBAIPLCI-FQEVSTJZSA-N	CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(NC=N2)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C	C29H41N5O8	587.666				lincs	LSM-33071;	;formula	C29H41N5O8
chebi:95081				LSM-6333		456.990	CC1=C(SC2=C1C(=N[C@@H](C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C	C23H25ClN4O2S	DNVXATUJJDPFDM-QGZVFWFLSA-N	InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m1/s1				lincs	LSM-6333;	;formula	C23H25ClN4O2S
chebi:94255				N4-(3-chlorophenyl)-N2-methyl-5-nitropyrimidine-2,4,6-triamine		C11H11ClN6O2	294.697	NOGLUAGKODIFPO-UHFFFAOYSA-N	CNC1=NC(=C(C(=N1)NC2=CC(=CC=C2)Cl)[N+](=O)[O-])N	InChI=1S/C11H11ClN6O2/c1-14-11-16-9(13)8(18(19)20)10(17-11)15-7-4-2-3-6(12)5-7/h2-5H,1H3,(H4,13,14,15,16,17)				lincs	LSM-4878;	;formula	C11H11ClN6O2
chebi:34821				levuglandin E2		WJWAORNTZNRHBP-QNUMDXCLSA-N	CCCCC[C@H](O)\\C=C\\[C@@H](C=O)[C@@H](C\\C=C/CCCC(O)=O)C(C)=O	10,11-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoate	(5Z,8R,9R,10E,12S)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoic acid	C20H32O5	LGE2	InChI=1S/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19-/m0/s1	(5Z,13E,15S)-15-hydroxy-9,11-dioxo-10,11-secoprosta-5,13-dienoate	Levuglandin E2	352.46508	10,11-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoic acid		chebi:36142		cas	91712-41-3;	;kegg	C13807;	;formula	C20H32O5;	;lipid_maps_instance	LMFA03100001
chebi:62090				germacra-1(10),4,11(13)-trien-12-ol		2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-en-1-ol	InChI=1S/C15H24O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,15-16H,3-4,6-7,9-11H2,1-2H3/b12-5+,13-8+/t15-/m1/s1	220.35050	NDZJCEAHBZKIDU-KGSGWQTPSA-N	C15H24O	germacra-1(10),4,11(13)-trien-12-ol	C\\C1=C/CC\\C(C)=C\\C[C@@H](CC1)C(=C)CO				reaxys	8919367;	;formula	C15H24O;	;metacyc	CPD-9411
chebi:78193				1-alkylglycero-3-phosphocholine		1-alkylglycero-3-phosphocholine	C[N+](C)(C)CCOP([O-])(=O)OCC(O)CO[*]	C8H19NO6PR		chebi:78196		formula	C8H19NO6PR
chebi:101478				N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C19H31N3O5S	413.533	InChI=1S/C19H31N3O5S/c1-13-10-21(3)14(2)12-27-17-8-7-15(20-28(6,24)25)9-16(17)19(23)22(4)11-18(13)26-5/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14-,18-/m0/s1	DDFPKKGQTCCPIA-DEYYWGMASA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-12841;	;formula	C19H31N3O5S
chebi:129620				(1S)-2-acetyl-1-(hydroxymethyl)-7-methoxy-N-(4-methoxyphenyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C25H28N4O5/c1-15(31)29-14-25(12-28(13-25)24(32)26-16-4-6-17(33-2)7-5-16)22-19-9-8-18(34-3)10-20(19)27-23(22)21(29)11-30/h4-10,21,27,30H,11-14H2,1-3H3,(H,26,32)/t21-/m1/s1	C25H28N4O5	UIFOPIDNNYHIHJ-OAQYLSRUSA-N	464.515	CC(=O)N1CC2(CN(C2)C(=O)NC3=CC=C(C=C3)OC)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC				lincs	LSM-41171;	;formula	C25H28N4O5
chebi:116539				1-(6-methyl-2-pyridinyl)-4-[oxo(thiophen-2-yl)methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione		InChI=1S/C27H20N2O4S/c1-17-8-5-14-22(28-17)29-24(23(26(31)27(29)32)25(30)21-13-7-15-34-21)18-9-6-12-20(16-18)33-19-10-3-2-4-11-19/h2-16,23-24H,1H3	C27H20N2O4S	468.526	CC1=NC(=CC=C1)N2C(C(C(=O)C2=O)C(=O)C3=CC=CS3)C4=CC(=CC=C4)OC5=CC=CC=C5	FXFPFNOMFHNZPP-UHFFFAOYSA-N		chebi:35618		lincs	LSM-27994;	;formula	C27H20N2O4S
chebi:119389				LSM-30838		521.649	InChI=1S/C30H39N3O5/c1-19(2)38-30(36)31(5)16-26-20(3)15-33(21(4)17-34)29(35)28-27(23-12-8-7-11-22(23)18-37-26)24-13-9-10-14-25(24)32(28)6/h7-14,19-21,26,34H,15-18H2,1-6H3/t20-,21+,26-/m1/s1	C30H39N3O5	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OC(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO	VNUWVQZUCWANNH-YZIHRLCOSA-N		chebi:46867		lincs	LSM-30838;	;formula	C30H39N3O5
chebi:104632				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CNC	InChI=1S/C29H47N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h13-14,16,20-23,27,30,33H,5-12,15,17-19H2,1-4H3,(H,31,34)/t20-,21-,22-,27-/m1/s1	517.702	JMPHEZKYQLUQMM-XAYSYOTPSA-N	C29H47N3O5		chebi:24995		lincs	LSM-15995;	;formula	C29H47N3O5
chebi:81345				Dimethyl suberate		Octanedioic acid dimethyl	202.24750	LNLCRJXCNQABMV-UHFFFAOYSA-N	C10H18O4	COC(=O)CCCCCCC(=O)OC	InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3		chebi:4986		cas	1732-09-8;	;kegg	C17803;	;formula	C10H18O4
chebi:7029				Musaroside		TYVPUZUDLFQZOP-CROJTKMBSA-N	CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C(=O)[C@@H](O)[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@@H]1O	Sarmutogenin 3-O-beta-D-digitaloside	InChI=1S/C30H44O10/c1-14-22(32)25(37-4)24(34)27(39-14)40-17-7-9-28(2)16(12-17)5-6-19-21(28)23(33)26(35)29(3)18(8-10-30(19,29)36)15-11-20(31)38-13-15/h11,14,16-19,21-22,24-27,32,34-36H,5-10,12-13H2,1-4H3/t14-,16-,17+,18-,19-,21-,22+,24-,25+,26-,27+,28+,29+,30+/m1/s1	564.666	C30H44O10	Musaroside		chebi:38092		cas	465-97-4;	;kegg	C08875;	;knapsack	C00003631;	;formula	C30H44O10
chebi:43650				1-\{4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl\}-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea		537.46527	N-{4-[4-AMINO-6-(4-METHOXYPHENYL)FURO[2,3-D]PYRIMIDIN-5-YL]PHENYL}-N'-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]UREA	FGZIONRFHVNRJB-UHFFFAOYSA-N	C27H19F4N5O3	InChI=1S/C27H19F4N5O3/c1-38-18-9-4-15(5-10-18)23-21(22-24(32)33-13-34-25(22)39-23)14-2-7-17(8-3-14)35-26(37)36-20-12-16(27(29,30)31)6-11-19(20)28/h2-13H,1H3,(H2,32,33,34)(H2,35,36,37)	1-{4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl}-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea	[H]N([H])c1nc([H])nc2oc(-c3c([H])c([H])c(OC([H])([H])[H])c([H])c3[H])c(-c3c([H])c([H])c(N([H])C(=O)N([H])c4c([H])c(c([H])c([H])c4F)C(F)(F)F)c([H])c3[H])c12				pdbechem	LIF;	;formula	C27H19F4N5O3
chebi:128151				LSM-39706		UEHQGHXOOPUZGH-XUVXKRRUSA-N	382.464	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CCC(F)(F)F	InChI=1S/C21H29F3N2O/c1-2-5-16-6-8-17(9-7-16)20-18-14-25(13-10-21(22,23)24)11-3-4-12-26(18)19(20)15-27/h2,5-9,18-20,27H,3-4,10-15H2,1H3/t18-,19+,20+/m0/s1	C21H29F3N2O				lincs	LSM-39706;	;formula	C21H29F3N2O
chebi:64068				calicheamicin		calicheamicins		chebi:23003	chebi:53268	chebi:51277		wikipedia	Calicheamicin;	;formula	
chebi:128611				1-[(1R)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-1-propanone		497.578	C28H33F2N3O3	InChI=1S/C28H33F2N3O3/c1-4-25(35)32-11-9-28(10-12-32)17-33(15-18-13-19(29)5-8-22(18)30)24(16-34)27-26(28)21-7-6-20(36-3)14-23(21)31(27)2/h5-8,13-14,24,34H,4,9-12,15-17H2,1-3H3/t24-/m0/s1	FLBAHPSAIBAITD-DEOSSOPVSA-N	CCC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=C(C=CC(=C5)F)F				lincs	LSM-40165;	;formula	C28H33F2N3O3
chebi:130956				1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyanilino)-oxomethyl]amino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		619.709	FDBARYBHBHZYSL-WOGZVKCMSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	InChI=1S/C33H41N5O7/c1-21-18-38(22(2)20-39)31(40)17-23-16-26(35-32(41)34-24-6-11-27(43-4)12-7-24)10-15-29(23)45-30(21)19-37(3)33(42)36-25-8-13-28(44-5)14-9-25/h6-16,21-22,30,39H,17-20H2,1-5H3,(H,36,42)(H2,34,35,41)/t21-,22-,30+/m1/s1	C33H41N5O7				lincs	LSM-42504;	;formula	C33H41N5O7
chebi:78563				saturated fatty ester C46H92O2		C46H92O2	[*]C(=O)O[*]	677.22148		chebi:35748		formula	C46H92O2
chebi:123567				1-(4-chlorophenyl)-3-[(2S,3S,6S)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		CRKZLQDDCDYEJL-GBESFXJTSA-N	C22H30ClN5O4	C1CCC(C1)(C2=CN(N=N2)CC[C@@H]3CC[C@@H]([C@H](O3)CO)NC(=O)NC4=CC=C(C=C4)Cl)O	463.958	InChI=1S/C22H30ClN5O4/c23-15-3-5-16(6-4-15)24-21(30)25-18-8-7-17(32-19(18)14-29)9-12-28-13-20(26-27-28)22(31)10-1-2-11-22/h3-6,13,17-19,29,31H,1-2,7-12,14H2,(H2,24,25,30)/t17-,18-,19+/m0/s1				lincs	LSM-35009;	;formula	C22H30ClN5O4
chebi:48918		chebi:22591	chebi:33880		arabinaric acid anion		arabinarate	arabinarates	arabinaric acid anions		chebi:25895		formula	
chebi:127317				[(1R)-2-[(3,5-dimethoxyphenyl)methyl]-1'-(3-fluorophenyl)sulfonyl-7-methoxy-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)S(=O)(=O)C5=CC=CC(=C5)F)CC6=CC(=CC(=C6)OC)OC)CO	InChI=1S/C30H32FN3O6S/c1-38-21-7-8-25-26(13-21)32-29-27(15-35)33(14-19-9-22(39-2)12-23(10-19)40-3)16-30(28(25)29)17-34(18-30)41(36,37)24-6-4-5-20(31)11-24/h4-13,27,32,35H,14-18H2,1-3H3/t27-/m0/s1	PJTCBMBXODRCAF-MHZLTWQESA-N	C30H32FN3O6S	581.657				lincs	LSM-38876;	;formula	C30H32FN3O6S
chebi:131338				N-acetyl-S-glyceroyl-L-cysteine		InChI=1S/C8H13NO6S/c1-4(11)9-5(7(13)14)3-16-8(15)6(12)2-10/h5-6,10,12H,2-3H2,1H3,(H,9,11)(H,13,14)/t5-,6?/m0/s1	N-Acetyl-S-glyceroylcysteine	N-acetyl-S-(2,3-dihydroxypropanoyl)-L-cysteine	VFLPBSMLOKMOID-ZBHICJROSA-N	C8H13NO6S	251.258	C([C@@H](NC(=O)C)CSC(C(CO)O)=O)(=O)O	NASGC		chebi:47911	chebi:51277		cas	91918-35-3;	;pmid	6433034;	;formula	C8H13NO6S
chebi:67578				Nbeta-acetylstreptothricin E		beta-D-Gulopyranosylamine, 2-[[(3S)-3-(acetylamino)-6-[[(3S)-3,6-diamino-1-oxohexyl]amino]-1-oxohexyl]amino]-2-deoxy-N-[(3aS,7R,7aS)-octahydro-7-hydroxy-4-oxo-2H-imidazo[4,5-c]pyridin-2-ylidene]-, 4-carbamate	[H][C@]12N\\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@H](CCCNC(=O)C[C@@H](N)CCCN)NC(C)=O	InChI=1S/C27H48N10O10/c1-12(39)33-14(5-3-7-31-17(41)8-13(29)4-2-6-28)9-18(42)34-21-22(43)23(47-26(30)45)16(11-38)46-25(21)37-27-35-19-15(40)10-32-24(44)20(19)36-27/h13-16,19-23,25,38,40,43H,2-11,28-29H2,1H3,(H2,30,45)(H,31,41)(H,32,44)(H,33,39)(H,34,42)(H2,35,36,37)/t13-,14-,15+,16+,19+,20-,21+,22-,23-,25+/m0/s1	672.73100	UESKGPZDXYFMJF-IVVRDDJBSA-N	AN-201 I	C27H48N10O10				pmid	21510638;	;formula	C27H48N10O10
chebi:114758				3-(4-chlorophenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine-2-thione		WDLGORJQXRPGSB-UHFFFAOYSA-N	C15H12ClN3S	301.795	C1N=C(NC(=S)N1C2=CC=C(C=C2)Cl)C3=CC=CC=C3	InChI=1S/C15H12ClN3S/c16-12-6-8-13(9-7-12)19-10-17-14(18-15(19)20)11-4-2-1-3-5-11/h1-9H,10H2,(H,17,18,20)				lincs	LSM-26220;	;formula	C15H12ClN3S
chebi:68175				(-)-(7'R,8R,8'R)-4,4'-dihydroxy-3,3',5-trimethoxy-2,7'-cyclolignan		InChI=1S/C21H26O5/c1-11-8-14-10-17(25-4)20(23)21(26-5)19(14)18(12(11)2)13-6-7-15(22)16(9-13)24-3/h6-7,9-12,18,22-23H,8H2,1-5H3/t11-,12-,18-/m1/s1	VEFZLUCJNOJAGR-SEDUGSJDSA-N	358.42810	C21H26O5	(6R,7R,8R)-8-(4-hydroxy-3-methoxyphenyl)-1,3-dimethoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol	COc1cc(ccc1O)[C@H]1[C@H](C)[C@H](C)Cc2cc(OC)c(O)c(OC)c12				pmid	21627109;	;formula	C21H26O5
chebi:117011				2-(5-fluoro-2-oxo-3-indolyl)-2-(4-methyl-3H-thiazol-2-ylidene)acetonitrile		BCTPBTBNCBTBEY-UHFFFAOYSA-N	285.298	InChI=1S/C14H8FN3OS/c1-7-6-20-14(17-7)10(5-16)12-9-4-8(15)2-3-11(9)18-13(12)19/h2-4,6,17H,1H3	CC1=CSC(=C(C#N)C2=C3C=C(C=CC3=NC2=O)F)N1	C14H8FN3OS				lincs	LSM-28459;	;formula	C14H8FN3OS
chebi:69695				(R)-3-Hydroxy-1-[(S)-4-hydroxy-1,3-dihydroisobenzofuran-1-yl]butan-2-one		BBGDMJGYFNHPDK-KRTXAFLBSA-N	222.23720	C12H14O4	InChI=1S/C12H14O4/c1-7(13)11(15)5-12-8-3-2-4-10(14)9(8)6-16-12/h2-4,7,12-14H,5-6H2,1H3/t7-,12+/m1/s1	C[C@@H](O)C(=O)C[C@@H]1OCc2c(O)cccc12				pmid	21942847;	;formula	C12H14O4
chebi:95390				(2R,3R,4S)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-azetidinecarbonitrile		COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)C4CC4)CO	VFHDDKSZNLSDOB-QZNHQXDQSA-N	InChI=1S/C24H22N2O3/c1-29-22-5-3-2-4-17(22)9-6-16-7-10-18(11-8-16)23-20(14-25)26(21(23)15-27)24(28)19-12-13-19/h2-5,7-8,10-11,19-21,23,27H,12-13,15H2,1H3/t20-,21+,23+/m0/s1	C24H22N2O3	386.444				lincs	LSM-6769;	;formula	C24H22N2O3
chebi:23743				dihydrofolic acids		dihydrofolates	dihydrofolate	dihydrofolic acid		chebi:37445		formula	
chebi:106014				2-hydroxy-N'-[[2,4,6-trioxo-1-(2-phenylethyl)-1,3-diazinan-5-ylidene]methyl]benzohydrazide		JQHGGNXOYQQDBA-UHFFFAOYSA-N	C1=CC=C(C=C1)CCN2C(=O)C(=CNNC(=O)C3=CC=CC=C3O)C(=O)NC2=O	394.381	C20H18N4O5	InChI=1S/C20H18N4O5/c25-16-9-5-4-8-14(16)18(27)23-21-12-15-17(26)22-20(29)24(19(15)28)11-10-13-6-2-1-3-7-13/h1-9,12,21,25H,10-11H2,(H,23,27)(H,22,26,29)		chebi:53443		lincs	LSM-17375;	;formula	C20H18N4O5
chebi:100944				LSM-12317		531.644	InChI=1S/C31H37N3O5/c1-21-17-34(22(2)19-35)30(36)28-15-8-7-14-27(28)26-13-6-5-10-23(26)20-39-29(21)18-33(3)31(37)32-24-11-9-12-25(16-24)38-4/h5-16,21-22,29,35H,17-20H2,1-4H3,(H,32,37)/t21-,22-,29-/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@H](C)CO	C31H37N3O5	WYYHNXRAZIWUBG-IEOSBIPESA-N				lincs	LSM-12317;	;formula	C31H37N3O5
chebi:127222				(1R,5S)-6-[(3,5-dimethoxyphenyl)methyl]-7-[4-(4-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		C27H30N2O2	414.540	InChI=1S/C27H30N2O2/c1-18-4-6-20(7-5-18)21-8-10-22(11-9-21)27-25-15-28-16-26(27)29(25)17-19-12-23(30-2)14-24(13-19)31-3/h4-14,25-28H,15-17H2,1-3H3/t25-,26+,27?	RECJSIILAGWOGU-ZVBBVAIHSA-N	CC1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4CC5=CC(=CC(=C5)OC)OC				lincs	LSM-38782;	;formula	C27H30N2O2
chebi:28789		chebi:21394	chebi:6223		L-glucitol		C6H14O6	InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m0/s1	(2R,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol	D-gulitol	L-sorbitol	OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	D-Gulitol	L-Sorbitol	FBPFZTCFMRRESA-FSIIMWSLSA-N	L-Glucitol	182.17176	L-glucitol		chebi:30911		pmid	19695255;	;cas	6706-59-8;	;kegg	C01722;	;ecmdb	ECMDB00247;	;formula	C6H14O6;	;gmelin	648560;	;beilstein	1721906;	;reaxys	1721906;	;ymdb	YMDB00724;	;metacyc	CPD-12810
chebi:74829				12-aminolauroyl tripalmitoyl cardiolipin		1-[1-(12-aminolauroyl)-2-palmitoyl-sn-glycero-3-phospho]-3-[1,2-bis(palmitoyl)-sn-glycero-3-phospho]-sn-glycerol	JMVSWAMUHZZHJC-MGSXVFSVSA-N	1312.75420	1-[1-(12-aminododecanoyl)-2-hexadecanoyl-sn-glycero-3-phospho]-3-[1,2-bis(hexadecanoyl)-sn-glycero-3-phospho]-sn-glycerol	InChI=1S/C69H135NO17P2/c1-4-7-10-13-16-19-22-25-28-32-37-42-47-52-66(72)80-59-64(86-68(74)54-49-44-39-33-29-26-23-20-17-14-11-8-5-2)61-84-88(76,77)82-57-63(71)58-83-89(78,79)85-62-65(60-81-67(73)53-48-43-38-35-31-36-41-46-51-56-70)87-69(75)55-50-45-40-34-30-27-24-21-18-15-12-9-6-3/h63-65,71H,4-62,70H2,1-3H3,(H,76,77)(H,78,79)/t63-,64+,65+/m0/s1	(2R,14R)-14-{[(12-aminododecanoyl)oxy]methyl}-2-(hexadecanoyloxy)-5,8,11-trihydroxy-5,11-dioxido-16-oxo-4,6,10,12,15-pentaoxa-5lambda(5),11lambda(5)-diphosphahentriacont-1-yl hexadecanoate	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCN)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	C69H135NO17P2		chebi:28494		formula	C69H135NO17P2
chebi:15808		chebi:739	chebi:19136	chebi:11316		12-dehydrotetracycline		DUAVZCXHIINBQU-ILGMQVKHSA-N	InChI=1S/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1	12-Dehydrotetracycline	(4S,4aS,6S,12aS)-4-dimethylamino-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,6,11,12,12a-octahydrotetracene-2-carboxamide	[H][C@@]12CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C	C22H22N2O8	442.41876				kegg	C03206;	;formula	C22H22N2O8
chebi:112441				5-[2-(2,6-dioxocyclohexylidene)hydrazinyl]-3-methylthiophene-2,4-dicarboxylic acid diethyl ester		C17H20N2O6S	LGSVJSPEAHMKHC-UHFFFAOYSA-N	380.417	InChI=1S/C17H20N2O6S/c1-4-24-16(22)12-9(3)14(17(23)25-5-2)26-15(12)19-18-13-10(20)7-6-8-11(13)21/h19H,4-8H2,1-3H3	CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NN=C2C(=O)CCCC2=O		chebi:48436		lincs	LSM-23853;	;formula	C17H20N2O6S
chebi:117413				N-[(1S,3S,4aS,9aR)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C25H34N2O5/c28-14-22-25-20(12-18(31-22)13-24(30)26-16-4-2-1-3-5-16)19-11-17(8-9-21(19)32-25)27-23(29)10-15-6-7-15/h8-9,11,15-16,18,20,22,25,28H,1-7,10,12-14H2,(H,26,30)(H,27,29)/t18-,20-,22-,25+/m0/s1	IZLHCVQHHLSMHG-XZFMWLAQSA-N	C1CCC(CC1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	C25H34N2O5	442.549				lincs	LSM-28862;	;formula	C25H34N2O5
chebi:107250				N-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]cyclopropanecarboxamide		InChI=1S/C16H17N3O5S2/c17-25(21,22)14-7-5-13(6-8-14)19-26(23,24)15-9-3-12(4-10-15)18-16(20)11-1-2-11/h3-11,19H,1-2H2,(H,18,20)(H2,17,21,22)	C16H17N3O5S2	C1CC1C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)S(=O)(=O)N	395.456	DXJUOOVEFBLCTM-UHFFFAOYSA-N		chebi:35358		lincs	LSM-18604;	;formula	C16H17N3O5S2
chebi:80624				5,6-Dihydro-5-fluorouracil		C4H5FN2O2	RAIRJKWTBBDDAR-UHFFFAOYSA-N	5-Fluorodihydrouracil	132.09310	InChI=1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)	FC1CNC(=O)NC1=O				cas	696-06-0;	;kegg	C16630;	;formula	C4H5FN2O2
chebi:88615				bis(Benzyloxy)methane		JCTHGPXQXLMSDK-UHFFFAOYSA-N	{[(benzyloxy)methoxy]methyl}benzene	228.287	Bis(benzyloxy)methane	InChI=1S/C15H16O2/c1-3-7-14(8-4-1)11-16-13-17-12-15-9-5-2-6-10-15/h1-10H,11-13H2	C1=CC=C(C=C1)COCOCC2=CC=CC=C2	C15H16O2				hmdb	HMDB61836;	;pmid	16235907	9875458	20809147;	;formula	C15H16O2
chebi:118757				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[3-(4-morpholinyl)propylamino]-2-oxoethyl]-3-oxanyl]cyclopropanecarboxamide		C1C[C@@H]([C@H](O[C@H]1CC(=O)NCCCN2CCOCC2)CO)NC(=O)C3CC3	383.483	InChI=1S/C19H33N3O5/c23-13-17-16(21-19(25)14-2-3-14)5-4-15(27-17)12-18(24)20-6-1-7-22-8-10-26-11-9-22/h14-17,23H,1-13H2,(H,20,24)(H,21,25)/t15-,16+,17-/m1/s1	WWDDUWFGCORCPA-IXDOHACOSA-N	C19H33N3O5				lincs	LSM-30206;	;formula	C19H33N3O5
chebi:48321				5-(1-hydroxypropan-2-yl)isolongifol-5-ene		InChI=1S/C18H30O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h12-13,19H,6-11H2,1-5H3/t12?,13-,18-/m0/s1	262.43020	CC(CO)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1	C18H30O	2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)propan-1-ol	2-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]propan-1-ol	MNHPIPXJWPEIDB-UAGUUWOPSA-N				patent	WO2007030963;	;formula	C18H30O
chebi:30486				trihydridoselenate(1-)		H3Se(-)	selanuide	InChI=1S/H3Se/h1H3/q-1	[SeH3](-)	H3Se	trihydridoselenate(1-)	81.98382	[H][Se-]([H])[H]	WAYILYKAWAUVDA-UHFFFAOYSA-N				formula	H3Se
chebi:114011				LSM-25443		InChI=1S/C30H33F2N3O5S/c1-20-17-35(21(2)19-36)41(38,39)29-14-11-23(10-9-22-7-5-4-6-8-22)15-27(29)40-28(20)18-34(3)30(37)33-26-16-24(31)12-13-25(26)32/h4-16,20-21,28,36H,17-19H2,1-3H3,(H,33,37)/t20-,21-,28+/m0/s1	RSLDQNPUEWIABH-YHGPEZAFSA-N	585.664	C30H33F2N3O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@@H](C)CO				lincs	LSM-25443;	;formula	C30H33F2N3O5S
chebi:115350				N-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C	C23H35N3O5	ADNFOFPYARHFIV-ZOCZFRKYSA-N	433.542	InChI=1S/C23H35N3O5/c1-7-8-22(28)24-18-9-10-20-19(11-18)23(29)25(5)13-21(30-6)15(2)12-26(17(4)27)16(3)14-31-20/h9-11,15-16,21H,7-8,12-14H2,1-6H3,(H,24,28)/t15-,16-,21+/m1/s1		chebi:24995		lincs	LSM-26807;	;formula	C23H35N3O5
chebi:98160				(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide		C25H29N3O3	419.517	DEERBQNZFWMEPS-DEPRQGDXSA-N	InChI=1S/C25H29N3O3/c1-15(16-7-3-2-4-8-16)26-24(30)23-20(14-29)19-13-28-21(22(19)27-23)12-11-18(25(28)31)17-9-5-6-10-17/h2-4,7-9,11-12,15,19-20,22-23,27,29H,5-6,10,13-14H2,1H3,(H,26,30)/t15-,19-,20-,22+,23-/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CCCC5)[C@@H]3N2)CO		chebi:22475		lincs	LSM-9539;	;formula	C25H29N3O3
chebi:59711				hydrogensquarate		113.04830	C4HO4	2-hydroxy-3,4-dioxocyclobut-1-en-1-olate	InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H/p-1	hydrogensquarate anion	PWEBUXCTKOWPCW-UHFFFAOYSA-M	Oc1c([O-])c(=O)c1=O	squarate(1-)				beilstein	4177223;	;formula	C4HO4
chebi:68856				Didemnin B		1112.35450	KYHUYMLIVQFXRI-SJPGYWQQSA-N	CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@@H]1O)C(C)C	C57H89N7O15	Didemnin A, N-(1-(2-hydroxy-1-oxopropyl)-L-prolyl)-, (S)-	InChI=1S/C57H89N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-36,39-44,46-47,49,65-66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34-,35-,36+,39-,40-,41-,42+,43-,44-,46+,47-,49-/m0/s1		chebi:90209		cas	77327-05-0;	;chemidplus	0077327050;	;kegg	C16847;	;pmid	22035372	21770369;	;formula	C57H89N7O15
chebi:97343				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(2-phenylacetyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		C28H34N2O5	JKLIXGQQXOXZKK-KEVKATSASA-N	InChI=1S/C28H34N2O5/c31-23-16-30(28(33)12-19-6-2-1-3-7-19)25-11-10-24(35-26(25)18-34-17-23)15-27(32)29-22-13-20-8-4-5-9-21(20)14-22/h1-9,22-26,31H,10-18H2,(H,29,32)/t23-,24+,25+,26-/m1/s1	C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)CC3=CC=CC=C3)O)O[C@@H]1CC(=O)NC4CC5=CC=CC=C5C4	478.581		chebi:22160		lincs	LSM-8722;	;formula	C28H34N2O5
chebi:47924				N,N'-(hexane-1,6-diyl)bis(1-\{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl\}-L-prolyl-beta-phenyl-L-phenylalaninamide)		N,N'-(hexane-1,6-diyl)bis(1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninamide)	C70H96N10O8	1205.57384	CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1	DPXJXGNXKOVBJV-YLOPQIBLSA-N	InChI=1S/C70H96N10O8/c1-47(71-3)63(81)75-59(53-37-21-11-22-38-53)69(87)79-45-27-41-55(79)65(83)77-61(57(49-29-13-7-14-30-49)50-31-15-8-16-32-50)67(85)73-43-25-5-6-26-44-74-68(86)62(58(51-33-17-9-18-34-51)52-35-19-10-20-36-52)78-66(84)56-42-28-46-80(56)70(88)60(54-39-23-12-24-40-54)76-64(82)48(2)72-4/h7-10,13-20,29-36,47-48,53-62,71-72H,5-6,11-12,21-28,37-46H2,1-4H3,(H,73,85)(H,74,86)(H,75,81)(H,76,82)(H,77,83)(H,78,84)/t47-,48-,55-,56-,59-,60-,61-,62-/m0/s1	BV6				formula	C70H96N10O8
chebi:118069				N-[(2S,3R,6R)-6-[2-(4-cyclopropyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide		C19H25N5O3	InChI=1S/C19H25N5O3/c25-12-18-16(21-19(26)14-2-1-8-20-10-14)6-5-15(27-18)7-9-24-11-17(22-23-24)13-3-4-13/h1-2,8,10-11,13,15-16,18,25H,3-7,9,12H2,(H,21,26)/t15-,16-,18-/m1/s1	371.434	C1C[C@H]([C@H](O[C@H]1CCN2C=C(N=N2)C3CC3)CO)NC(=O)C4=CN=CC=C4	HDVOKISSOHDMNH-JFIYKMOQSA-N				lincs	LSM-29518;	;formula	C19H25N5O3
chebi:61279				51-hydroxy ciguatoxin CTX3C		51-hydroxy CTX3C	InChI=1S/C57H82O17/c1-27-19-39-41(22-45-51(71-39)29(3)49(60)55-52(72-45)28(2)30(4)57(74-55)25-31(58)26-63-57)68-43-24-48-56(5,73-44(43)20-27)47(59)23-42-35(69-48)12-7-6-11-32-33(66-42)14-10-15-34-36(64-32)16-17-37-40(65-34)21-46-54(70-37)50(61)53-38(67-46)13-8-9-18-62-53/h6-10,14,16-17,27-55,58-61H,11-13,15,18-26H2,1-5H3/b7-6-,14-10-/t27-,28+,29+,30+,31+,32-,33+,34-,35+,36+,37-,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49+,50-,51-,52-,53+,54-,55+,56+,57-/m1/s1	[H][C@]12C\\C=C/C[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])OCC=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C\\C=C/[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(C[C@H](O)CO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2	(1'S,2R,2'S,4S,4a'S,5'S,6'S,6a'R,7a'S,9'R,10a'R,11a'S,12'R,13a'R,14a'S,15'Z,17a'R,18a'S,19a'R,20a'S,25a'R,26'R,26a'S,27a'R,29a'S,30a'R,32'Z,34a'S,35a'R,36a'S,37a'R,38a'S,39a'R)-1',2',6',9',11a'-pentamethyl-1',2',4,4a',5,5',6',6a',7a',8',9',10',10a',11a',12',13',13a',14a',17',17a',18a',19',19a',20a',21',24',25a',26',26a',27a',29a',30a',31',34',34a',35a',36',36a',37a',38',38a',39a'-dotetracontahydro-3H-spiro[furan-2,3'-oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':6',7']oxepino[2',3':7,8]oxocino[3,2-b]pyrano[2''''',3''''':6'''',7'''']oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[2,3-h]oxonine]-4,5',12',26'-tetrol	51-hydroxy-ciguatoxin 3C	ZTZIBNUSGFFVMD-UWUFDLAESA-N	1039.25080	C57H82O17		chebi:61275		pmid	18846538	19523973;	;formula	C57H82O17;	;reaxys	7968684
chebi:86728				lignin cw compound-2034		InChI=1S/C21H20O8/c1-26-16-9-11(4-6-14(16)22)8-13-18(21(25)28-3)19(29-20(13)24)12-5-7-15(23)17(10-12)27-2/h4-10,18-19,22-23H,1-3H3/b13-8-/t18-,19+/m1/s1	COC=1C=C(C=CC1O)/C=C\\2/[C@H]([C@H](C=3C=CC(=C(C3)OC)O)OC2=O)C(=O)OC	400.1158176	C21H20O8	IHYNHZYPQNPNNV-BPMSSMTMSA-N		chebi:51683		formula	C21H20O8
chebi:123828				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		561.735	SKZBTEBCBLPBIZ-DHMIZTNRSA-N	C29H43N3O6S	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CNC	InChI=1S/C29H43N3O6S/c1-20-9-12-25(13-10-20)39(35,36)31-24-11-14-27-26(16-24)29(34)32(22(3)19-33)18-21(2)28(17-30-5)37-15-7-6-8-23(4)38-27/h9-14,16,21-23,28,30-31,33H,6-8,15,17-19H2,1-5H3/t21-,22-,23+,28+/m1/s1		chebi:24995		lincs	LSM-35270;	;formula	C29H43N3O6S
chebi:111207				N-(3,4-dimethoxyphenyl)-2-[(4-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)thio]acetamide		C17H19N3O4S	NRTYCXOOEJJVDJ-UHFFFAOYSA-N	InChI=1S/C17H19N3O4S/c1-23-13-7-6-10(8-14(13)24-2)18-15(21)9-25-17-19-12-5-3-4-11(12)16(22)20-17/h6-8H,3-5,9H2,1-2H3,(H,18,21)(H,19,20,22)	COC1=C(C=C(C=C1)NC(=O)CSC2=NC(=O)C3=C(N2)CCC3)OC	361.417		chebi:51681		lincs	LSM-22663;	;formula	C17H19N3O4S
chebi:88876				PC(20:4(5Z,8Z,11Z,14Z)/18:1(11Z))		Phosphatidylcholine(20:4w6/18:1w7)	1-Arachidonoyl-2-vaccenoyl-sn-glycero-3-phosphocholine	(2-{[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(20:4n6/18:1n7)	Phosphatidylcholine(38:5)	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,25-26,30,32,44H,6-13,15,18,21,23-24,27-29,31,33-43H2,1-5H3/b16-14-,19-17-,22-20-,26-25-,32-30-/t44-/m1/s1	YLWBKBDNHWQEFU-YJXJLLHLSA-N	Phosphatidylcholine(20:4/18:1)	PC(20:4n6/18:1n7)	Lecithin	PC(20:4w6/18:1w7)	C46H82NO8P	GPCho(38:5)	PC(38:5)	Phosphatidylcholine(20:4n6/18:1n7)	GPCho(20:4w6/18:1w7)	808.121	GPCho(20:4/18:1)	PC aa C38:5	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(20:4/18:1)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08432;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO8P;	;pmid	24023812
chebi:35861				dibenzo[a,l]pyrene		Dibenzo(d,e,f,p)chrysene	Db(a,l)p	1,2:3,4-Dibenzopyrene	Dibenzo[def,p]chrysene	1,2:9,10-Dibenzopyrene	2,3:4,5-Dibenzopyrene	C24H14	c1ccc2c(c1)cc1ccc3cccc4c5ccccc5c2c1c34	DBP	1,2,9,10-Dibenzopyrene	302.36796	4,5,6,7-Dibenzpyrene	naphtho[1,2,3,4-pqr]tetraphene	InChI=1S/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H	1,2,3,4-Dibenzpyrene	JNTHRSHGARDABO-UHFFFAOYSA-N				cas	191-30-0;	;beilstein	2054068;	;kegg	C19174;	;formula	C24H14
chebi:107944				4-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)-4H-pyridine-3,5-dicarboxylic acid dimethyl ester		C20H25NO7	InChI=1S/C20H25NO7/c1-24-9-8-21-11-14(19(22)27-4)18(15(12-21)20(23)28-5)13-6-7-16(25-2)17(10-13)26-3/h6-7,10-12,18H,8-9H2,1-5H3	391.416	BIRIKJCIZIGMEK-UHFFFAOYSA-N	COCCN1C=C(C(C(=C1)C(=O)OC)C2=CC(=C(C=C2)OC)OC)C(=O)OC		chebi:51681		lincs	LSM-19321;	;formula	C20H25NO7
chebi:105377				2-[4-[(6-ethoxy-2-quinolinyl)methyl]-1-(3-thiophenylmethyl)-2-piperazinyl]ethanol		UEFMQICMWILKST-UHFFFAOYSA-N	InChI=1S/C23H29N3O2S/c1-2-28-22-5-6-23-19(13-22)3-4-20(24-23)15-25-9-10-26(21(16-25)7-11-27)14-18-8-12-29-17-18/h3-6,8,12-13,17,21,27H,2,7,9-11,14-16H2,1H3	C23H29N3O2S	411.562	CCOC1=CC2=C(C=C1)N=C(C=C2)CN3CCN(C(C3)CCO)CC4=CSC=C4				lincs	LSM-16740;	;formula	C23H29N3O2S
chebi:127614				N-[[(3R,9S,10S)-16-benzamido-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26+,32+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	C35H44N4O6	LFSFSXVVLAKPPY-KYFCECMNSA-N	616.748		chebi:24995		lincs	LSM-39171;	;formula	C35H44N4O6
chebi:110721				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[[4-(2-pyridinyl)phenyl]methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C33H42N4O4	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C)OC)C	558.712	JEZVAYALKLQWEA-ULPIOCOXSA-N	InChI=1S/C33H42N4O4/c1-6-9-32(38)35-27-15-16-28-30(18-27)41-22-24(3)37(19-23(2)31(40-5)21-36(4)33(28)39)20-25-11-13-26(14-12-25)29-10-7-8-17-34-29/h7-8,10-18,23-24,31H,6,9,19-22H2,1-5H3,(H,35,38)/t23-,24+,31-/m1/s1		chebi:24995		lincs	LSM-22166;	;formula	C33H42N4O4
chebi:78038				3-nitroso-2-phenylimidazo[1,2-a]pyridine		InChI=1S/C13H9N3O/c17-15-13-12(10-6-2-1-3-7-10)14-11-8-4-5-9-16(11)13/h1-9H	NSC 369059	223.23010	3-nitroso-2-phenylimidazo[1,2-a]pyridine	O=Nc1c(nc2ccccn12)-c1ccccc1	HYFJUZQWWMWFQT-UHFFFAOYSA-N	C13H9N3O				cas	3672-37-5;	;reaxys	181882;	;formula	C13H9N3O
chebi:35632				vincane		[H][C@]12N3CCC[C@@]1(CC)CCn1c2c(CC3)c2ccccc12	vincane	280.40734	VYXFLLCQSGSEMS-MOPGFXCFSA-N	C19H24N2	InChI=1S/C19H24N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,18H,2,5,8-13H2,1H3/t18-,19+/m1/s1				beilstein	890345;	;formula	C19H24N2
chebi:121071				5,7-dimethoxy-4-methyl-1-benzopyran-2-one		C12H12O4	InChI=1S/C12H12O4/c1-7-4-11(13)16-10-6-8(14-2)5-9(15-3)12(7)10/h4-6H,1-3H3	WFSKVHPOKPQJSU-UHFFFAOYSA-N	CC1=CC(=O)OC2=CC(=CC(=C12)OC)OC	220.222				lincs	LSM-32514;	;formula	C12H12O4
chebi:42413				(3S,4R,5R)-5-(adenin-9-yl)-4-hydroxytetrahydrofuran-3-yl dihydrogen phosphate		317.19544	5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXYTETRAHYDROFURAN-3-YL DIHYDROGEN PHOSPHATE	(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxytetrahydrofuran-3-yl dihydrogen phosphate	[H]O[C@@]1([H])[C@@]([H])(OC([H])([H])[C@]1([H])OP(=O)(O[H])O[H])n1c([H])nc2c(nc([H])nc12)N([H])[H]	IJEJRDCFMFEDGL-AFEQZKEHSA-N	C9H12N5O6P	InChI=1S/C9H12N5O6P/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(15)4(1-19-9)20-21(16,17)18/h2-4,6,9,15H,1H2,(H2,10,11,12)(H2,16,17,18)/t4-,6+,9+/m0/s1		chebi:16492		pdbechem	FA2;	;formula	C9H12N5O6P
chebi:107366				2-(4-butan-2-ylanilino)-3-pyridinecarbonitrile		InChI=1S/C16H17N3/c1-3-12(2)13-6-8-15(9-7-13)19-16-14(11-17)5-4-10-18-16/h4-10,12H,3H2,1-2H3,(H,18,19)	CCC(C)C1=CC=C(C=C1)NC2=C(C=CC=N2)C#N	C16H17N3	251.327	BVFMRMYKLFNXLT-UHFFFAOYSA-N				lincs	LSM-18720;	;formula	C16H17N3
chebi:116996				2-(methanesulfonamido)-N-[2-(phenylmethylthio)ethyl]benzamide		C17H20N2O3S2	CS(=O)(=O)NC1=CC=CC=C1C(=O)NCCSCC2=CC=CC=C2	364.485	InChI=1S/C17H20N2O3S2/c1-24(21,22)19-16-10-6-5-9-15(16)17(20)18-11-12-23-13-14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3,(H,18,20)	YWFKWHFIOLVJLK-UHFFFAOYSA-N		chebi:35358		lincs	LSM-28444;	;formula	C17H20N2O3S2
chebi:109796				3-[oxo-[4-(2-phenylethyl)-1-piperazinyl]methyl]-1-benzopyran-2-one		C1CN(CCN1CCC2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4OC3=O	InChI=1S/C22H22N2O3/c25-21(19-16-18-8-4-5-9-20(18)27-22(19)26)24-14-12-23(13-15-24)11-10-17-6-2-1-3-7-17/h1-9,16H,10-15H2	362.423	C22H22N2O3	DRCGCJBXZNCPEW-UHFFFAOYSA-N				lincs	LSM-21224;	;formula	C22H22N2O3
chebi:123507				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-4-oxanecarboxamide		444.525	BDZIUCAOVCBDSU-LRXVAGHRSA-N	COC1=CC=CC=C1C2=CN(N=N2)CC[C@@H]3CC[C@H]([C@H](O3)CO)NC(=O)C4CCOCC4	InChI=1S/C23H32N4O5/c1-30-21-5-3-2-4-18(21)20-14-27(26-25-20)11-8-17-6-7-19(22(15-28)32-17)24-23(29)16-9-12-31-13-10-16/h2-5,14,16-17,19,22,28H,6-13,15H2,1H3,(H,24,29)/t17-,19+,22+/m0/s1	C23H32N4O5				lincs	LSM-34949;	;formula	C23H32N4O5
chebi:66707				6-methoxyspirotryprostatin B		C22H23N3O4	(2S,3S,5aS)-6'-methoxy-3-(2-methylprop-1-en-1-yl)-5a,6,7,8-tetrahydro-5H,10H-spiro[dipyrrolo[1,2-a:1',2'-d]pyrazine-2,3'-indole]-2',5,10(1'H)-trione	UHQKDPCPFNXIDU-ZJBJCVSYSA-N	[H][C@@]12CCCN1C(=O)C1=C[C@]3([C@H](C=C(C)C)N1C2=O)C(=O)Nc1cc(OC)ccc31	393.43570	InChI=1S/C22H23N3O4/c1-12(2)9-18-22(14-7-6-13(29-3)10-15(14)23-21(22)28)11-17-19(26)24-8-4-5-16(24)20(27)25(17)18/h6-7,9-11,16,18H,4-5,8H2,1-3H3,(H,23,28)/t16-,18-,22-/m0/s1		chebi:35618		chemspider	23329453;	;reaxys	18842463;	;formula	C22H23N3O4;	;pmid	18505285
chebi:21560				N-acetyl-L-proline		GNMSLDIYJOSUSW-LURJTMIESA-N	157.16710	C7H11NO3	Acetylproline	(2S)-1-acetylpyrrolidine-2-carboxylic acid	InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1	1-acetyl-L-proline	CC(=O)N1CCC[C@H]1C(O)=O		chebi:21545	chebi:46701		cas	68-95-1;	;formula	C7H11NO3
chebi:29384				sulfur trioxide		AKEJUJNQAAGONA-UHFFFAOYSA-N	O=S(=O)=O	sulfur trioxide	InChI=1S/O3S/c1-4(2)3	sulphur trioxide	SO3	[SO3]	O3S	80.06420				cas	7446-11-9;	;gmelin	1448;	;molbase	44;	;formula	O3S
chebi:5987				isobrucein A		522.54160	[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@]4(OC[C@@]13[C@@]4([H])[C@@H](OC(=O)CC(C)C)C(=O)O2)C(=O)OC	InChI=1S/C26H34O11/c1-10(2)6-15(28)37-17-19-25-9-35-26(19,23(33)34-5)21(31)16(29)18(25)24(4)12(8-14(25)36-22(17)32)11(3)7-13(27)20(24)30/h7,10,12,14,16-21,29-31H,6,8-9H2,1-5H3/t12-,14+,16+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1	NTBOLWMPXFGUHO-FTSLJJEMSA-N	methyl (1beta,11beta,12alpha,15beta)-1,11,12-trihydroxy-15-[(3-methylbutanoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate	C26H34O11		chebi:51702	chebi:25248	chebi:18946	chebi:37407	chebi:51689		kegg	C08769;	;formula	C26H34O11;	;cas	57629-50-2;	;pmid	6619884;	;knapsack	C00003717;	;reaxys	5677582
chebi:104268				1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		498.619	InChI=1S/C26H38N6O4/c1-17(2)29-26(34)30-21-7-8-23-22(9-21)25(33)31(5)14-24(35-6)18(3)12-32(19(4)15-36-23)13-20-10-27-16-28-11-20/h7-11,16-19,24H,12-15H2,1-6H3,(H2,29,30,34)/t18-,19+,24-/m0/s1	DRUGZYWRQAVALM-GLDPYIMESA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3	C26H38N6O4		chebi:24995		lincs	LSM-15633;	;formula	C26H38N6O4
chebi:34227		chebi:43603		2,3-di-O-phytanyl-sn-glycerol		C43H88O3	[C@H](OCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)C)C)C)(COCC[C@@H](CCC[C@H](C)CCC[C@@H](CCCC(C)C)C)C)CO	(2R)-2,3-bis{[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propan-1-ol	InChI=1S/C43H88O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44H,11-34H2,1-10H3/t37-,38-,39-,40-,41-,42-,43-/m1/s1	2,3-diphytanyl-sn-glycerol	2,3-Di-O-phytanyl-sn-glycerol	Archaeol	653.159	ISDBCJSGCHUHFI-UMZPFTBHSA-N		chebi:37812		pdbechem	L2P;	;kegg	C13863;	;formula	C43H88O3	653.159;	;lipid_maps_instance	LMGL02030035;	;pmid	23261373	23226972;	;reaxys	3565842
chebi:24722				hydroxymethylnitramine		InChI=1S/CH4N2O3/c4-1-2-3(5)6/h2,4H,1H2	92.05410	(nitroamino)methanol	JEXGCOGOSZPCEK-UHFFFAOYSA-N	CH4N2O3	OCN[N+]([O-])=O				um-bbd_compid	c0645;	;formula	CH4N2O3
chebi:119292				LSM-30741		HMXYYXXTDVGKHF-QFWOEDSFSA-N	InChI=1S/C33H38N4O4/c1-22-18-37(23(2)20-38)32(39)31-30(27-16-10-11-17-28(27)36(31)4)26-15-9-8-12-24(26)21-41-29(22)19-35(3)33(40)34-25-13-6-5-7-14-25/h5-17,22-23,29,38H,18-21H2,1-4H3,(H,34,40)/t22-,23+,29+/m0/s1	C33H38N4O4	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	554.680		chebi:46867		lincs	LSM-30741;	;formula	C33H38N4O4
chebi:25013				lanthionine		C6H12N2O4S	NC(CSCC(N)C(O)=O)C(O)=O	208.23500	DWPCPZJAHOETAG-UHFFFAOYSA-N	InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)		chebi:16385	chebi:83925		wikipedia	Lanthionine;	;pmid	15716431;	;formula	C6H12N2O4S
chebi:114430				N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methylphenyl)thio]propanamide		C20H25NO3S	359.484	HTOWLYWHZWNCJR-UHFFFAOYSA-N	InChI=1S/C20H25NO3S/c1-14-5-8-17(9-6-14)25-15(2)20(22)21-12-11-16-7-10-18(23-3)19(13-16)24-4/h5-10,13,15H,11-12H2,1-4H3,(H,21,22)	CC1=CC=C(C=C1)SC(C)C(=O)NCCC2=CC(=C(C=C2)OC)OC		chebi:51681		lincs	LSM-25891;	;formula	C20H25NO3S
chebi:3870				Convolvine		InChI=1S/C16H21NO4/c1-19-14-6-3-10(7-15(14)20-2)16(18)21-13-8-11-4-5-12(9-13)17-11/h3,6-7,11-13,17H,4-5,8-9H2,1-2H3	Convolvine	C16H21NO4	291.343	COc1ccc(cc1OC)C(=O)O[C@H]1CC2CCC(C1)N2	HDLNHIIKSUHARQ-UHFFFAOYSA-N		chebi:25238		cas	537-30-4;	;kegg	C10856;	;knapsack	C00002289;	;formula	C16H21NO4
chebi:495152				N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxynonan-2-yl]hexacosanamide		YEHMKAOSIFGJBH-IWVUWWQKSA-N	InChI=1S/C41H81NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-36(45)42-33(37(46)34(44)29-27-6-4-2)32-50-41-40(49)39(48)38(47)35(31-43)51-41/h33-35,37-41,43-44,46-49H,3-32H2,1-2H3,(H,42,45)/t33-,34+,35+,37-,38-,39-,40+,41-/m0/s1	(2S,3S,4R)-1-O-(alpha-D-galactosyl)-2-hexacosanoylamino-1,3,4-nonanetriol	N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxynonan-2-yl]hexacosanamide	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCC	(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-2-hexacosanoylamino-3,4-nonanediol	732.08310	N-((2S,3S,4R)-3,4-dihydroxy-1-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)nonan-2-yl)hexacosanamide	(2S,3S,4R)-2-hexacosanoylamino-1-O-(alpha-D-galactopyranosyl)nonane-1,3,4-triol	C41H81NO9		chebi:46953	chebi:29348		pmid	17419054;	;formula	C41H81NO9;	;reaxys	11065900
chebi:71029				Ser-Phe		C12H16N2O4	N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(O)=O	Serinylphenylalanine	L-Ser-L-Phe	PPQRSMGDOHLTBE-UWVGGRQHSA-N	(2S)-2-{[(2S)-2-amino-3-hydroxypropanoyl]amino}-3-phenylpropanoic acid	SF	252.26640	InChI=1S/C12H16N2O4/c13-9(7-15)11(16)14-10(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10-/m0/s1	L-seryl-L-phenylalanine		chebi:46761		hmdb	HMDB29046;	;pmid	22770225;	;formula	C12H16N2O4;	;reaxys	2989808
chebi:101353				1-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CHKBOEGZXMMFCS-RNHFSVANSA-N	C27H39N5O4	497.631	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CN=CC=C3)C)OC)C	InChI=1S/C27H39N5O4/c1-6-11-29-27(34)30-22-9-10-23-24(13-22)36-18-20(3)32(16-21-8-7-12-28-14-21)15-19(2)25(35-5)17-31(4)26(23)33/h7-10,12-14,19-20,25H,6,11,15-18H2,1-5H3,(H2,29,30,34)/t19-,20+,25+/m1/s1		chebi:24995		lincs	LSM-12718;	;formula	C27H39N5O4
chebi:71039				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	C42H71N3O31	ATEDCNALCVWYRV-SSJSRLMWSA-N	InChI=1S/C42H71N3O31/c1-10(52)43-19-25(58)32(16(7-49)66-37(19)65)72-38-20(44-11(2)53)26(59)34(18(9-51)70-38)74-41-31(64)35(24(57)15(6-48)68-41)75-42-36(29(62)23(56)14(5-47)69-42)76-39-21(45-12(3)54)27(60)33(17(8-50)71-39)73-40-30(63)28(61)22(55)13(4-46)67-40/h13-42,46-51,55-65H,4-9H2,1-3H3,(H,43,52)(H,44,53)(H,45,54)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34-,35+,36+,37?,38+,39+,40+,41+,42-/m1/s1	Galbeta1-4GlcNAcbeta1-2Manalpha1-3Manbeta1-4GlcNAcbeta1-4GlcNAc	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	Galb1-4GlcNAcb1-2Mana1-3Manb1-4GlcNAcb1-4GlcNAc	1114.01460	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc				pmid	19443021	25568069;	;formula	C42H71N3O31
chebi:63473				aromatic amino-acid anion		aromatic amino-acid anions		chebi:37022		formula	
chebi:53671				poly(glycidyl methacrylate) macromolecule		poly(glycidyl methacrylate)	poly{1-methyl-1-[(oxiran-2-ylmethoxy)carbonyl]ethylene}	poly(oxiran-2-ylmethyl methacrylate)	(C9H16O3)n	Polyglycidyl methacrylate				cas	25067-05-4;	;beilstein	9474561;	;formula	(C9H16O3)n
chebi:77752				LTX-109		L-arginyl-2,5,7-tri-tert-butyl-L-tryptophyl-N-(2-phenylethyl)-L-argininamide	InChI=1S/C43H69N11O3/c1-41(2,3)27-23-28-29(35(43(7,8)9)54-34(28)30(24-27)42(4,5)6)25-33(53-36(55)31(44)17-13-20-50-39(45)46)38(57)52-32(18-14-21-51-40(47)48)37(56)49-22-19-26-15-11-10-12-16-26/h10-12,15-16,23-24,31-33,54H,13-14,17-22,25,44H2,1-9H3,(H,49,56)(H,52,57)(H,53,55)(H4,45,46,50)(H4,47,48,51)/t31-,32-,33-/m0/s1	788.07990	ZVOYWSKEBVVLGW-ZDCRTTOTSA-N	C43H69N11O3	CC(C)(C)c1[nH]c2c(cc(cc2c1C[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCc1ccccc1)C(C)(C)C)C(C)(C)C		chebi:47923	chebi:29347		cas	1166254-80-3;	;patent	US2011236453;	;reaxys	21795620;	;formula	C43H69N11O3;	;pmid	22585222	21732630
chebi:79327				alkylglucosinolic acid		alkylglucosinolic acids		chebi:79316		
chebi:97758				1-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-methoxyphenyl)urea		OQZDFPDHTDCUCP-GRTAZNFBSA-N	CN1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)OC	C27H34N4O6	InChI=1S/C27H34N4O6/c1-30-9-11-31(12-10-30)25(33)15-20-14-22-21-13-18(5-8-23(21)37-26(22)24(16-32)36-20)29-27(34)28-17-3-6-19(35-2)7-4-17/h3-8,13,20,22,24,26,32H,9-12,14-16H2,1-2H3,(H2,28,29,34)/t20-,22+,24+,26-/m1/s1	510.583				lincs	LSM-9137;	;formula	C27H34N4O6
chebi:92988				2-[2-[4-[(3-phenoxyphenyl)methyl]-1-piperazinyl]ethoxy]ethanol		C21H28N2O3	356.459	SHDFUNGIHDOLQM-UHFFFAOYSA-N	C1CN(CCN1CCOCCO)CC2=CC(=CC=C2)OC3=CC=CC=C3	InChI=1S/C21H28N2O3/c24-14-16-25-15-13-22-9-11-23(12-10-22)18-19-5-4-8-21(17-19)26-20-6-2-1-3-7-20/h1-8,17,24H,9-16,18H2		chebi:35618		lincs	LSM-3253;	;formula	C21H28N2O3
chebi:71867				phosphatidylethanolamine O-42:0 zwitterion		PE(O-42:0)	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	PE O-42:0	phosphatidylethanolamine(O-42:0)	C47H96NO7P	818.2414		chebi:68488		formula	C47H96NO7P
chebi:95254				(2R)-1-(3-mercapto-2,2-dimethyl-1-oxopropyl)-2-pyrrolidinecarboxylic acid		CC(C)(CS)C(=O)N1CCC[C@@H]1C(=O)O	UWMLFTFRHALVNS-SSDOTTSWSA-N	231.313	C10H17NO3S	InChI=1S/C10H17NO3S/c1-10(2,6-15)9(14)11-5-3-4-7(11)8(12)13/h7,15H,3-6H2,1-2H3,(H,12,13)/t7-/m1/s1		chebi:51569		lincs	LSM-6577;	;formula	C10H17NO3S
chebi:95568				(2R,3S)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		373.490	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CNC)[C@@H](C)CO	CJMPJSHSWXOPJR-DOXZYTNZSA-N	InChI=1S/C21H31N3O3/c1-14-12-24(15(2)13-25)21(26)18-9-17(16-7-5-4-6-8-16)10-23-20(18)27-19(14)11-22-3/h7,9-10,14-15,19,22,25H,4-6,8,11-13H2,1-3H3/t14-,15-,19-/m0/s1	C21H31N3O3		chebi:35618		lincs	LSM-6947;	;formula	C21H31N3O3
chebi:94440				1-(1-adamantyl)ethanamine		InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3	179.302	C12H21N	UBCHPRBFMUDMNC-UHFFFAOYSA-N	CC(C12CC3CC(C1)CC(C3)C2)N		chebi:13759		lincs	LSM-5143;	;formula	C12H21N
chebi:93814				2-[[(4-chlorophenyl)-oxomethyl]amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid		C19H15ClN2O4	370.787	ALLWOAVDORUJLA-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=CC(=O)N2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)Cl	InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)		chebi:16180		lincs	LSM-4343;	;formula	C19H15ClN2O4
chebi:59841				bisglyoxamide		bisglyoxamides		chebi:59838		
chebi:31936				Opipramol hydrochloride		Insidon (TN)	C23H29N3O.2HCl	Opipramol hydrochloride				cas	909-39-7;	;kegg	D01477;	;formula	C23H29N3O.2HCl
chebi:115326				N-[(5R,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide		485.549	C26H32FN3O5	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-12-21(28-25(32)19-7-6-8-20(27)11-19)9-10-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17-,24-/m0/s1	AWPMFDCDNKJCST-UAVUOLJFSA-N		chebi:24995		lincs	LSM-26783;	;formula	C26H32FN3O5
chebi:19640				2-hydroxyhepta-trans,trans-2,4-dienedioate		2-hydroxyhepta-trans,trans-2,4-diene-1,7-dioate		chebi:36154		um-bbd_compid	c0308
chebi:103555				1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C32H49N5O5	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	583.763	YBLKRDGTGIUFGT-XZSZPMDUSA-N	InChI=1S/C32H49N5O5/c1-22(2)34-32(40)35-27-10-11-29-28(17-27)31(39)37(24(4)21-38)18-23(3)30(41-16-8-7-9-25(5)42-29)20-36(6)19-26-12-14-33-15-13-26/h10-15,17,22-25,30,38H,7-9,16,18-21H2,1-6H3,(H2,34,35,40)/t23-,24-,25-,30-/m0/s1		chebi:24995		lincs	LSM-14899;	;formula	C32H49N5O5
chebi:85020				1-[(1Z,11Z)-octadecadienyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine		PE(P-18:1(11Z)/18:1(9Z))	(7Z,17Z,21R)-27-amino-24-hydroxy-24-oxido-19,23,25-trioxa-24lambda(5)-phosphaheptacosa-7,17-dien-21-yl (9Z)-octadec-9-enoate	VXAQICWVKHYAOM-LQNIOAHJSA-N	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](CO\\C=C/CCCCCCCC\\C=C/CCCCCC)COP(O)(=O)OCCN	C41H78NO7P	InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,18,20,33,36,40H,3-12,14,16-17,19,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b15-13-,20-18-,36-33-/t40-/m1/s1	1-(1-Enyl-vaccenoyl)-2-oleoyl-sn-glycero-3-phosphoethanolamine	728.03430		chebi:17476		hmdb	HMDB11408;	;formula	C41H78NO7P
chebi:62257				alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-)		alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate(2-)	1420.72130	InChI=1S/C75H125NO20P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-89-97(85,86)96-98(87,88)95-73-64(76-62(15)78)67(81)71(63(48-77)92-73)93-75-72(69(83)66(80)61(14)91-75)94-74-70(84)68(82)65(79)60(13)90-74/h26,28,30,32,34,36,38,40,42,44,46,60-61,63-75,77,79-84H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,76,78)(H,85,86)(H,87,88)/p-2/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,61-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72+,73?,74-,75-/m1/s1	alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate	alpha-D-Rha-(1->2)-alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate	alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate	rhamnose-(alpha1,2)-rhamnose-(alpha1,4)-N-acetylglucosamine pyrophosphorylundecaprenol	C[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]2CO)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O	alpha-D-Rha-(1->2)-alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate(2-)	C75H123NO20P2	DYNYZURGNSGTSC-AVKZOUTASA-L				formula	C75H123NO20P2
chebi:81289				Dehydrofalcarinol		JRLHSTVTOOELAF-QXPKXGMISA-N	InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11,17-18H,1-2,5-9,12H2/b11-10-/t17-/m1/s1	242.35600	C17H22O	O[C@H](C=C)C#CC#CC\\C=C/CCCCCC=C		chebi:17135		kegg	C17716;	;formula	C17H22O
chebi:47031		chebi:13192	chebi:21428		LL-2,6-diaminopimelate(2-)		C7H12N2O4	LL-2,6-diaminopimelate	188.18126	N[C@@H](CCC[C@H](N)C([O-])=O)C([O-])=O	(S,S)-2,6-diaminopimelate(2-)	(2S,6S)-2,6-diaminoheptanedioate	InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p-2/t4-,5-/m0/s1	LL-2,6-diaminoheptanedioate	GMKMEZVLHJARHF-WHFBIAKZSA-L		chebi:23671		kegg	C00666;	;formula	C7H12N2O4
chebi:45996		chebi:45975	chebi:45995	chebi:30821		ribothymidine		InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1	1-(beta-D-ribofuranosyl)thymine	DWRXFEITVBNRMK-JXOAFFINSA-N	Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	5-methyluridine	Thymine riboside	C10H14N2O6	258.22804	t	ribosylthymidine		chebi:25347		wikipedia	5-methyluridine;	;hmdb	HMDB00884;	;formula	258.22804	C10H14N2O6;	;cas	1463-10-1;	;reaxys	90164;	;pmid	22325947	22806868	1100617	6725946;	;ecmdb	ECMDB21389;	;metacyc	CPD-15123
chebi:31344				calcium oxide		Kalziumoxid	InChI=1S/Ca.O	Lime	quicklime	burnt lime	O=[Ca]	ODINCKMPIJJUCX-UHFFFAOYSA-N	Aetzkalk	calcium oxide	gebrannter Kalk	Calcium oxide	CaO	calx	56.07740	caustic lime	limestone	calcium monoxide	Branntkalk				wikipedia	Calcium_oxide;	;kegg	D01679	C13140;	;formula	CaO;	;gmelin	485425;	;cas	1305-78-8;	;pmid	21559188	17913574	22030481;	;reaxys	8129996
chebi:71604				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc		Neu5Aca2-3Galb1-3GlcNAcb	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine	KMRCGPSUZRGVOV-CTFHGZAXSA-N	InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-17(37)12(6-30)43-23(18(21)38)44-19-14(27-8(2)32)22(39)42-11(5-29)16(19)36/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21-,22+,23-,25-/m0/s1	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	674.60300	C25H42N2O19	Neu5Acalpha2-3Galbeta1-3GlcNAcbeta	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc				pmid	19443021	25568069;	;formula	C25H42N2O19
chebi:100101				2-[(3S,6aS,8R,10aS)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide		406.492	InChI=1S/C22H31FN2O4/c23-19-7-2-1-4-15(19)11-25-12-17(26)13-28-14-21-20(25)9-8-18(29-21)10-22(27)24-16-5-3-6-16/h1-2,4,7,16-18,20-21,26H,3,5-6,8-14H2,(H,24,27)/t17-,18+,20-,21+/m0/s1	LTCDBOWOUBSGLM-IZZBFERCSA-N	C22H31FN2O4	C1CC(C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3CC4=CC=CC=C4F)O				lincs	LSM-11480;	;formula	C22H31FN2O4
chebi:51103				Fluo-4		InChI=1S/C36H30F2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)	C36H30F2N2O13	Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2c3cc(F)c(O)cc3oc3cc(=O)c(F)cc23)c1	{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxymethyl)amino}acetic acid	736.62589	OUVXYXNWSVIOSJ-UHFFFAOYSA-N				formula	C36H30F2N2O13
chebi:52542				5-chloroporphyrin		C20H13ClN4	InChI=1S/C20H13ClN4/c21-20-18-7-5-16(24-18)10-14-3-1-12(22-14)9-13-2-4-15(23-13)11-17-6-8-19(20)25-17/h1-11,22,25H/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,20-18+,20-19+	Clc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2	5-chloroporphine	344.79700	5-chloroporphyrin	WFJQUYQMFBCTOM-DRCNEUIKSA-N				formula	C20H13ClN4
chebi:10625				4-fluorophenyl-L-alanine		4-Fluorophenylalanine	N[C@@H](Cc1ccc(F)cc1)C(O)=O	(S)-4-Fluorophenylalanine	S-(-)-p-Fluorophenylalanine	InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1	C9H10FNO2	183.17960	4-fluorophenyl-L-alanine	XWHHYOYVRVGJJY-QMMMGPOBSA-N	p-Fluoro-L-phenylalanine	L-4-fluorophenylalanine		chebi:84060	chebi:83822		cas	1132-68-9;	;pmid	3706732	14454470	20924622;	;formula	C9H10FNO2;	;reaxys	2416148
chebi:79200				(R)-dihydrocamalexate		InChI=1S/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/p-1/t10-/m0/s1	(4R)-2-(1H-indol-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate	GTTVJFCVXYCPHB-JTQLQIEISA-M	C12H9N2O2S	[O-]C(=O)[C@@H]1CSC(=N1)c1c[nH]c2ccccc12	245.27800	(R)-dihydrocamalexate		chebi:35757		pmid	16766671;	;formula	C12H9N2O2S
chebi:97721				LSM-9100		516.629	QELHGDMSGADVOM-DKGMKSHISA-N	InChI=1S/C31H36N2O5/c1-21-16-33(22(2)19-34)30(35)28-14-7-6-13-27(28)26-12-5-4-10-25(26)20-38-29(21)18-32(3)17-23-9-8-11-24(15-23)31(36)37/h4-15,21-22,29,34H,16-20H2,1-3H3,(H,36,37)/t21-,22+,29+/m0/s1	C31H36N2O5	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)[C@H](C)CO		chebi:22723		lincs	LSM-9100;	;formula	C31H36N2O5
chebi:6937				Millettone		C22H18O6	CC1(C)Oc2ccc3C(=O)[C@@H]4[C@@H](COc5cc6OCOc6cc45)Oc3c2C=C1	378.376	TXNSUHKZCOMFPN-MOPGFXCFSA-N	InChI=1S/C22H18O6/c1-22(2)6-5-11-14(28-22)4-3-12-20(23)19-13-7-16-17(26-10-25-16)8-15(13)24-9-18(19)27-21(11)12/h3-8,18-19H,9-10H2,1-2H3/t18-,19+/m1/s1	Millettone		chebi:38741		cas	50376-38-0;	;kegg	C10506;	;knapsack	C00002550;	;formula	C22H18O6
chebi:109587				2-[2-[[5-chloro-1-(2-chlorophenyl)-3-methyl-4-pyrazolyl]methylidene]hydrazinyl]-6-methyl-1H-pyrimidin-4-one		377.228	C16H14Cl2N6O	CC1=CC(=O)N=C(N1)NN=CC2=C(N(N=C2C)C3=CC=CC=C3Cl)Cl	InChI=1S/C16H14Cl2N6O/c1-9-7-14(25)21-16(20-9)22-19-8-11-10(2)23-24(15(11)18)13-6-4-3-5-12(13)17/h3-8H,1-2H3,(H2,20,21,22,25)	BRYGUYDFOAUGPN-UHFFFAOYSA-N				lincs	LSM-21015;	;formula	C16H14Cl2N6O
chebi:78615				L-alpha-D-Hepp-(1->7)-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp		L-alpha-D-Hep-(1->7)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep	InChI=1S/C21H38O19/c22-1-4(24)15-9(29)7(27)11(31)20(38-15)36-3-6(26)17-10(30)8(28)12(32)21(39-17)40-18-13(33)16(5(25)2-23)37-19(35)14(18)34/h4-35H,1-3H2/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16+,17+,18-,19-,20-,21+/m0/s1	OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H]([C@@H](O)CO[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O	C21H38O19	594.51500	L-glycero-alpha-D-manno-heptopyranosyl-(1->7)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranose	L-glycero-alpha-D-manno-heptosyl-(1->7)-L-glycero-alpha-D-manno-heptosyl-(1->3)-L-glycero-alpha-D-manno-heptose	OPOSGJVGUXTZTG-TYJNHJHASA-N				pmid	24479563;	;formula	C21H38O19;	;reaxys	4730831
chebi:79336				butylglucosinolic acid		SYVVJZLOTVDBCP-IIPHORNXSA-N	375.418	1-S-[(1Z)-N-(sulfoxy)pentanimidoyl]-1-thio-beta-D-glucopyranose	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/CCCC	C11H21NO9S2	InChI=1S/C11H21NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1		chebi:79327		cas	35535-42-3;	;reaxys	23133611;	;formula	C11H21NO9S2
chebi:74623				Ins-1-P-Cer C 40:0(1-)		O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C(O)[*]	C46H91NO13P	inositol-P-ceramide C 40:0(1-)	IPC-C 40:0(1-)		chebi:74596		formula	C46H91NO13P
chebi:59558				medium-chain fatty acid anion		a medium chain fatty acid	medium-chain FA anion	MCFA anion	medium-chain fatty acid anions	[O-]C([*])=O	MCFA anions	medium-chain FA anions	CO2R		chebi:28868		formula	CO2R
chebi:109795				1-acetyl-5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-2,3-dihydroindole-7-sulfonamide		SIBRQXJGJMWOEK-UHFFFAOYSA-N	C20H21BrN2O5S	481.362	InChI=1S/C20H21BrN2O5S/c1-12-7-14-8-15(21)9-19(20(14)23(12)13(2)24)29(25,26)22-10-16-11-27-17-5-3-4-6-18(17)28-16/h3-6,8-9,12,16,22H,7,10-11H2,1-2H3	CC1CC2=CC(=CC(=C2N1C(=O)C)S(=O)(=O)NCC3COC4=CC=CC=C4O3)Br				lincs	LSM-21223;	;formula	C20H21BrN2O5S
chebi:116840				5-[(1-cyclopropyl-2,5-dimethyl-3-pyrrolyl)methylidene]-2-sulfanylidene-4-thiazolidinone		278.396	LFYRFCRFKSGEMR-UHFFFAOYSA-N	C13H14N2OS2	CC1=CC(=C(N1C2CC2)C)C=C3C(=O)NC(=S)S3	InChI=1S/C13H14N2OS2/c1-7-5-9(8(2)15(7)10-3-4-10)6-11-12(16)14-13(17)18-11/h5-6,10H,3-4H2,1-2H3,(H,14,16,17)				lincs	LSM-28291;	;formula	C13H14N2OS2
chebi:88036				ketomycolate type-1 (XI)		trans ketomycolate	(CH2)l.(CH2)m.(CH2)n.(CH2)p.C13H21O4	(E)-cyclopropyl-oxomycolate	0.0		chebi:25436		pmid	24374164	12055308;	;formula	(CH2)l.(CH2)m.(CH2)n.(CH2)p.C13H21O4
chebi:133422				prostaglandin F3alpha (1-)		InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1	C20H31O5	351.458	SAKGBZWJAIABSY-SAMSIYEGSA-M	[C@@H]1([C@H](C[C@H]([C@@H]1/C=C/[C@H](C/C=C\\CC)O)O)O)C/C=C\\CCCC([O-])=O				formula	C20H31O5
chebi:108714				1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		511.614	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@H](C)CO	InChI=1S/C27H37N5O5/c1-17(2)28-26(35)30-22-13-9-12-21-24(22)37-23(18(3)14-32(25(21)34)19(4)16-33)15-31(5)27(36)29-20-10-7-6-8-11-20/h6-13,17-19,23,33H,14-16H2,1-5H3,(H,29,36)(H2,28,30,35)/t18-,19+,23-/m0/s1	C27H37N5O5	FNAJZGJPYUNJBY-YYDVJCTNSA-N				lincs	LSM-20113;	;formula	C27H37N5O5
chebi:67221				conduritol A		146.14120	O[C@H]1C=C[C@@H](O)[C@H](O)[C@@H]1O	LRUBQXAKGXQBHA-GUCUJZIJSA-N	InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4+,5+,6-	C6H10O4	(1RS,2SR,3RS,4SR)-5-cyclohexene-1,2,3,4-tetrol	(1R,2S,3R,4S)-cyclohex-5-ene-1,2,3,4-tetrol	(1S,2R,3S,4R)-cyclohex-5-ene-1,2,3,4-tetrol		chebi:67218		pmid	19294862	19112892	15672671;	;formula	C6H10O4;	;reaxys	2044131
chebi:125239				(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[2-[4-[[(5R)-3-oxo-5-phenyl-4-morpholinyl]methyl]-1-triazolyl]ethyl]-3-phenylpropanamide		CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NCCN3C=C(N=N3)CN4[C@@H](COCC4=O)C5=CC=CC=C5	C31H34N6O5S	InChI=1S/C31H34N6O5S/c1-23-12-14-27(15-13-23)43(40,41)34-28(18-24-8-4-2-5-9-24)31(39)32-16-17-36-19-26(33-35-36)20-37-29(21-42-22-30(37)38)25-10-6-3-7-11-25/h2-15,19,28-29,34H,16-18,20-22H2,1H3,(H,32,39)/t28-,29-/m0/s1	602.706	QMNQBMRSCSNRSD-VMPREFPWSA-N				lincs	LSM-36707;	;formula	C31H34N6O5S
chebi:94327				LSM-4971		360.362	CCOC(=O)C1C(C(=C(N=C1C)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-]	C18H20N2O6	InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,15-16H,5H2,1-4H3	NDYAXPIAEFCPMJ-UHFFFAOYSA-N				lincs	LSM-4971;	;formula	C18H20N2O6
chebi:122861				2-[(1S,3S,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		ZRCRXWGBTMXJDJ-FTJYFCJYSA-N	InChI=1S/C24H33N3O5/c28-13-21-23-19(10-17(31-21)11-22(29)25-12-14-5-6-14)18-9-16(7-8-20(18)32-23)27-24(30)26-15-3-1-2-4-15/h7-9,14-15,17,19,21,23,28H,1-6,10-13H2,(H,25,29)(H2,26,27,30)/t17-,19+,21-,23-/m0/s1	443.537	C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5CC5	C24H33N3O5				lincs	LSM-34304;	;formula	C24H33N3O5
chebi:66914				UDP-alpha-D-galactose(2-)		HSCJRCZFDFQWRP-ABVWGUQPSA-L	C15H22N2O17P2	564.28590	UDP-alpha-D-galactose	OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O	InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1		chebi:58439		reaxys	5371022;	;formula	C15H22N2O17P2
chebi:17446		chebi:11755	chebi:19945	chebi:1479		3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine		C12H21NO17S2	3-D-Glucuronosyl-N2,6-disulfo-beta-D-glucosamine	InChI=1S/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-11(20)3(13-31(21,22)23)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/t2-,3-,4-,5+,6+,7-,8-,9+,11-,12?/m1/s1	CRPMVGCTWVCEFA-STDISIGGSA-N	O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1NS(O)(=O)=O	2-deoxy-3-O-(D-glucopyranosyluronic acid)-6-O-sulfo-2-(sulfoamino)-beta-D-glucopyranose	515.42368		chebi:37878		kegg	G10530	C04674;	;formula	C12H21NO17S2
chebi:75628				arachidyl oleate		C38H74O2	icosyl (9Z)-octadec-9-enoate	1-O-eicosanyl (9Z)-octadecenoate	WE(20:0/18:1(9Z))	CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\\C=C/CCCCCCCC	eicosanyl 9Z-octadecenoate	icosanyl (9Z)-octadecenoate	InChI=1S/C38H74O2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-40-38(39)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h18,22H,3-17,19-21,23-37H2,1-2H3/b22-18-	icosan-1-ol oleate ester	562.99300	HKJBUPVMFYBSHI-PYCFMQQDSA-N		chebi:10036		reaxys	2018418;	;formula	C38H74O2;	;lipid_maps_instance	LMFA07010165
chebi:96601				N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide		583.722	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@H](C)CO	GOIFBKSVWMRRGJ-JWZKTCGFSA-N	C29H33N3O6S2	InChI=1S/C29H33N3O6S2/c1-21-5-10-26(11-6-21)39(34,35)31(4)19-28-22(2)18-32(23(3)20-33)40(36,37)29-12-9-25(17-27(29)38-28)8-7-24-13-15-30-16-14-24/h5-6,9-17,22-23,28,33H,18-20H2,1-4H3/t22-,23+,28-/m0/s1		chebi:35358		lincs	LSM-7980;	;formula	C29H33N3O6S2
chebi:65551				calabricoside B		InChI=1S/C41H44O23/c1-14-35(62-26(49)7-3-15-2-5-18(43)20(45)8-15)32(54)34(56)39(58-14)64-38-28(50)23(48)13-57-41(38)63-37-30(52)27-22(47)10-17(59-40-33(55)31(53)29(51)25(12-42)61-40)11-24(27)60-36(37)16-4-6-19(44)21(46)9-16/h2-11,14,23,25,28-29,31-35,38-48,50-51,53-56H,12-13H2,1H3/b7-3+/t14-,23-,25+,28-,29+,31-,32-,33+,34+,35-,38+,39-,40+,41-/m0/s1	[H][C@]1(O[C@@H]2O[C@@H](C)[C@H](OC(=O)\\C=C\\c3ccc(O)c(O)c3)[C@@H](O)[C@H]2O)[C@@H](OC[C@H](O)[C@@H]1O)Oc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1	904.77430	BHZKXYVGAILXRA-DUXRVPMWSA-N	3-{[2-O-(6-deoxy-4-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one	quercetin-3-O-[4''-O-caffeoyl-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside]-7-O-beta-D-glucopyranoside	C41H44O23	3-[(2-O-{6-deoxy-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-alpha-L-mannopyranosyl}-alpha-L-arabinopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside		chebi:22798	chebi:36087		reaxys	8893337;	;formula	C41H44O23;	;pmid	11473436
chebi:39170				(E)-nitenpyram		(1E)-N-((6-chloro-3-pyridinyl)methyl)-N-ethyl-N'-methyl-2-nitro-1,1-ethenediamine	270.71500	InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+	C11H15ClN4O2	CFRPSFYHXJZSBI-DHZHZOJOSA-N	CCN(Cc1ccc(Cl)nc1)C(\\NC)=C\\[N+]([O-])=O	(E)-N-[(6-chloropyridin-3-yl)methyl]-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine	TI 304	nitenpyram	(E)-nitenpyram		chebi:39171		cas	150824-47-8;	;beilstein	8489488;	;kegg	C18511;	;formula	C11H15ClN4O2
chebi:131348				2,2-bis(2-hydroxyphenyl)propane		2,2'-(propane-2,2-diyl)diphenol	2,2'-isopropylidenediphenol	2,2'-isopropylidene bisphenol	228.287	C=1C=C(C(=CC1)C(C=2C=CC=CC2O)(C)C)O	MQXNNWDXHFBFEB-UHFFFAOYSA-N	InChI=1S/C15H16O2/c1-15(2,11-7-3-5-9-13(11)16)12-8-4-6-10-14(12)17/h3-10,16-17H,1-2H3	C15H16O2				reaxys	1968303;	;formula	C15H16O2
chebi:81549				17-Oxosparteine		O=C1C2CC(CN3CCCC[C@H]23)[C@@H]2CCCCN12	YQMWQSMYVPLYDI-CLRIEMFWSA-N	248.36390	InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11?,12?,13-,14+/m0/s1	C15H24N2O				kegg	C18158;	;formula	C15H24N2O
chebi:126644				[(1S)-2-[(4-chlorophenyl)methyl]-7-methoxy-1'-(2-thiazolylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		523.091	ZKLYAUHYXNYSSM-XMMPIXPASA-N	C28H31ClN4O2S	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)CC5=NC=CS5)CC6=CC=C(C=C6)Cl)CO	InChI=1S/C28H31ClN4O2S/c1-35-21-6-7-22-23(14-21)31-27-24(17-34)33(15-19-2-4-20(29)5-3-19)18-28(26(22)27)8-11-32(12-9-28)16-25-30-10-13-36-25/h2-7,10,13-14,24,31,34H,8-9,11-12,15-18H2,1H3/t24-/m1/s1				lincs	LSM-38207;	;formula	C28H31ClN4O2S
chebi:128891				3-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(3-pyridinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		InChI=1S/C30H36N4O2/c1-32(2)30(36)26-9-5-8-25(17-26)23-10-12-24(13-11-23)29-27-20-33(19-22-7-6-14-31-18-22)15-3-4-16-34(27)28(29)21-35/h5-14,17-18,27-29,35H,3-4,15-16,19-21H2,1-2H3/t27-,28-,29-/m1/s1	484.634	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@@H]3CO)CC5=CN=CC=C5	C30H36N4O2	KXRXTXUVUAPZFH-MPFGFTFXSA-N				lincs	LSM-40443;	;formula	C30H36N4O2
chebi:119203				LSM-30652		InChI=1S/C34H40N4O5/c1-22-18-38(23(2)20-39)33(40)32-31(28-12-8-9-13-29(28)37(32)4)27-11-7-6-10-24(27)21-43-30(22)19-36(3)34(41)35-25-14-16-26(42-5)17-15-25/h6-17,22-23,30,39H,18-21H2,1-5H3,(H,35,41)/t22-,23-,30-/m1/s1	C34H40N4O5	584.706	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO	VWHOEYJBVKWJDQ-IQLGONJTSA-N		chebi:46867		lincs	LSM-30652;	;formula	C34H40N4O5
chebi:6564				Lunacrine		273.328	InChI=1S/C16H19NO3/c1-9(2)13-8-11-15(18)10-6-5-7-12(19-4)14(10)17(3)16(11)20-13/h5-7,9,13H,8H2,1-4H3/t13-/m1/s1	C16H19NO3	Lunacrine	COc1cccc2c1n(C)c1O[C@H](Cc1c2=O)C(C)C	FMEKJMQGMONLTQ-CYBMUJFWSA-N				cas	82-40-6;	;kegg	C10711;	;knapsack	C00002181;	;formula	C16H19NO3
chebi:44630		chebi:34901	chebi:44627		octane-1,8-diol		146.22732	octane-1,8-diol	1,8-Octanediol	Octane-1,8-diol	C8H18O2	Octan-1,8-diol	InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2	OCCCCCCCCO	OCTANE-1,8-DIOL	OEIJHBUUFURJLI-UHFFFAOYSA-N	octamethylene glycol		chebi:37872		beilstein	1633499;	;pdbechem	ODI;	;kegg	C14218;	;formula	146.22732	C8H18O2;	;gmelin	1524772;	;cas	629-41-4
chebi:45506		chebi:22410	chebi:45501		alpha-D-ribose		OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O	InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5+/m1/s1	HMFHBZSHGGEWLO-AIHAYLRMSA-N	alpha-D-ribofuranose	RIBOSE	150.12990	alpha-D-Rib	C5H10O5		chebi:47013		beilstein	3587846	6052585	1722195;	;pdbechem	RIB;	;gmelin	2027190;	;formula	C5H10O5	150.12990
chebi:110912				4,4,4-trifluoro-N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		LBVOXJOHMPITGR-ZSTWQFLISA-N	InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-41(5,37)38)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)25(35)11-12-27(28,29)30/h9-10,14,18-20,24,31,34H,6-8,11-13,15-17H2,1-5H3/t18-,19+,20-,24+/m1/s1	609.701	C27H42F3N3O7S	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F		chebi:24995		lincs	LSM-22356;	;formula	C27H42F3N3O7S
chebi:120769				4-(benzenesulfonyl)-5-(ethylthio)-2-phenyloxazole		C17H15NO3S2	InChI=1S/C17H15NO3S2/c1-2-22-17-16(23(19,20)14-11-7-4-8-12-14)18-15(21-17)13-9-5-3-6-10-13/h3-12H,2H2,1H3	345.439	OLQJVXFSFSZYOU-UHFFFAOYSA-N	CCSC1=C(N=C(O1)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3				lincs	LSM-32211;	;formula	C17H15NO3S2
chebi:93821				(2R,3R,4S,5S,6R)-2-[[7-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxy]-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol		InChI=1S/C31H50O11/c1-6-30(4)12-15-7-8-19-29(2,3)20(41-27-25(37)23(35)18(14-33)40-27)9-10-31(19,5)16(15)11-21(30)42-28-26(38)24(36)22(34)17(13-32)39-28/h6,12,16-28,32-38H,1,7-11,13-14H2,2-5H3/t16?,17-,18+,19?,20?,21?,22-,23+,24+,25-,26-,27+,28+,30?,31?/m1/s1	C31H50O11	KOOFWUOQNYFDJY-KWFCYANNSA-N	598.723	CC1(C2CCC3=CC(C(CC3C2(CCC1O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C=C)C				lincs	LSM-4357;	;formula	C31H50O11
chebi:65347				carfilzomib		BLMPQMFVWMYDKT-NZTKNTHTSA-N	Kyprolis	carfilzomib	N-{(2S)-2-[(morpholin-4-ylacetyl)amino]-4-phenylbutanoyl}-L-leucyl-N-{(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl}-L-phenylalaninamide	C40H57N5O7	719.911	InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1	C(C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C([C@@]1(OC1)C)=O)CC(C)C)=O)CC2=CC=CC=C2)=O)CC(C)C)=O)CCC3=CC=CC=C3)=O)N4CCOCC4		chebi:32955	chebi:48030		wikipedia	Carfilzomib;	;kegg	D08880;	;formula	C40H57N5O7;	;cas	868540-17-4;	;pmid	22665938	21905015	22411899	22763387	22734651	22507799	22726549	22727391	22235146	22761464	22645181	20937826	22555973	22507794	22621161	19348473;	;reaxys	12488950
chebi:64977		chebi:3694		cichorine		193.19920	ICZVDXDXJQCDOJ-UHFFFAOYSA-N	COc1c(C)c(O)cc2C(=O)NCc12	InChI=1S/C10H11NO3/c1-5-8(12)3-6-7(9(5)14-2)4-11-10(6)13/h3,12H,4H2,1-2H3,(H,11,13)	Cichorine	6-hydroxy-4-methoxy-5-methyl-2,3-dihydro-1H-isoindol-1-one	C10H11NO3				kegg	C10581;	;formula	C10H11NO3;	;cas	114090-43-6;	;pmid	16010365	22510154;	;knapsack	C00002325;	;reaxys	5521375
chebi:68866				rel-(-)-(1S,4S,10R)-1,4-dihydroxycembra-2E,7E,11Z-trien-20,10-olide		(4S*,5E,7S*,10E,13R*)-4,7-dihydroxy-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one	334.44980	C20H30O4	InChI=1S/C20H30O4/c1-14(2)20(23)9-7-16-13-17(24-18(16)21)12-15(3)6-5-8-19(4,22)10-11-20/h6,10-11,13-14,17,22-23H,5,7-9,12H2,1-4H3/b11-10+,15-6+/t17-,19+,20-/m1/s1	BPBFBKOCADVWMK-QKWRVHMZSA-N	CC(C)[C@@]1(O)CCC2=C[C@@H](C\\C(C)=C\\CC[C@](C)(O)\\C=C\\1)OC2=O		chebi:49193		pmid	22032651;	;formula	C20H30O4
chebi:5600				Haemanthamine		(3beta,5alpha,11R,13beta,19alpha)-1,2-Didehydro-3-methoxycrinan-11-ol	C17H19NO4	(+)-Haemanthamine	Haemanthamine	CO[C@H]1C[C@@H]2N3C[C@H](O)[C@@]2(C=C1)c1cc2OCOc2cc1C3	InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15+,16+,17+/m1/s1	YGPRSGKVLATIHT-HSHDSVGOSA-N	301.338				cas	466-75-1;	;kegg	C08527;	;knapsack	C00001571;	;formula	C17H19NO4
chebi:106644				2-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C25H33N5O6/c1-16-12-30(25(33)20-11-26-8-9-27-20)17(2)14-36-21-7-6-18(28-23(31)15-34-4)10-19(21)24(32)29(3)13-22(16)35-5/h6-11,16-17,22H,12-15H2,1-5H3,(H,28,31)/t16-,17-,22-/m1/s1	499.560	C25H33N5O6	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=NC=CN=C3	QEZINBTXCCLULH-DRSNIGMVSA-N		chebi:24995		lincs	LSM-18002;	;formula	C25H33N5O6
chebi:91918				(16R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol		C19H26O3	302.409	UHQGCIIQUZBJAE-JZJKZLICSA-N	CC12CCC3C(C1C[C@H](C2O)O)CCC4=C3C=CC(=C4)OC	InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14?,15?,16?,17-,18?,19?/m1/s1				lincs	LSM-1857;	;formula	C19H26O3
chebi:76401				cis-diammine[d(pApG)]platinum		cis-Pt(NH3)2[d(pApG)-N7(1),N7(2)]	(SP-4-2)-{[3-{[{[5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl-kappaN(7))-3-hydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-5-(6-amino-9H-purin-9-yl-kappaN(7))-tetrahydrofuran-2-yl]methyl dihydrogen phosphate}(diammine)platinum	cis-diammine{2'-deoxyguanylyl-(5'->3')-2'-deoxy-5'-adenylic acid[kappa(2)N(7)(1),N(7)(2)]}platinum	RRFXREUHSMPYQS-KSBZTZMCSA-N	889.57300	C20H32N12O12P2Pt	InChI=1S/C20H26N10O12P2.2H3N.Pt/c21-16-14-17(24-5-23-16)29(6-25-14)13-2-9(11(41-13)4-38-43(33,34)35)42-44(36,37)39-3-10-8(31)1-12(40-10)30-7-26-15-18(30)27-20(22)28-19(15)32;;;/h5-13,31H,1-4H2,(H,36,37)(H2,21,23,24)(H2,33,34,35)(H3,22,27,28,32);2*1H3;/t8-,9-,10+,11+,12+,13+;;;/m0.../s1	Nc1nc2N3C=[N](c2c(=O)[nH]1)[Pt](N)(N)[N]1=CN([C@H]2C[C@H](OP(O)(=O)OC[C@H]4O[C@@H]3C[C@@H]4O)[C@@H](COP(O)(O)=O)O2)c2ncnc(N)c12				pmid	1855275;	;formula	C20H32N12O12P2Pt
chebi:106387				(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(5-pyrimidinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		XPLVEXAVWRQRFN-RNHFSVANSA-N	C27H33N5O3	475.584	InChI=1S/C27H33N5O3/c1-18-7-5-6-8-23(18)22-9-24-26(30-12-22)35-25(15-31(4)14-21-10-28-17-29-11-21)19(2)13-32(27(24)34)20(3)16-33/h5-12,17,19-20,25,33H,13-16H2,1-4H3/t19-,20+,25+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3C)O[C@H]1CN(C)CC4=CN=CN=C4)[C@@H](C)CO				lincs	LSM-17746;	;formula	C27H33N5O3
chebi:28166		chebi:10593	chebi:25103		m(7)G(5')pppGn		m7G(5')pppGn		chebi:37045		kegg	C01974;	;formula	
chebi:70925				N-(2-hydroxytricosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine		InChI=1S/C45H91N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-31-34-37-44(49)45(50)46-42(40-54-55(51,52)53-39-38-47(4,5)6)43(48)36-33-30-27-25-22-23-26-29-32-35-41(2)3/h33,36,41-44,48-49H,7-32,34-35,37-40H2,1-6H3,(H-,46,50,51,52)/b36-33+/t42-,43+,44?/m0/s1	MSUJCUBAPPVHSN-MZYGHCORSA-N	803.18700	C45H91N2O7P	CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C		chebi:70775		formula	C45H91N2O7P
chebi:79469				3-Methoxy-16-methyl-estra-2,5(10)-diene-16beta,17beta-diol		C20H30O3	JDNSLVADAHWSEE-NADOGSGZSA-N	COC1=CCC2=C(CC[C@H]3[C@@H]4C[C@](C)(O)[C@H](O)[C@@]4(C)CC[C@H]23)C1	318.45040	InChI=1S/C20H30O3/c1-19-9-8-15-14-7-5-13(23-3)10-12(14)4-6-16(15)17(19)11-20(2,22)18(19)21/h5,15-18,21-22H,4,6-11H2,1-3H3/t15-,16-,17+,18-,19+,20+/m1/s1				kegg	C14945;	;formula	C20H30O3
chebi:84529				2-methoxy-6-all-trans-nonaprenylhydroquinone		2-nonaprenyl-6-methoxy-1,4-benzoquinol	C52H80O3	2-methoxy-6-all-trans-nonaprenyl-1,4-benzoquinol	753.18980	2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzene-1,4-diol	InChI=1S/C52H80O3/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53)39-51(55-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+	SKAOREKNLOKWTC-JSGWLJPKSA-N	6-nonaprenyl-2-methoxy-1,4-benzoquinol	COc1cc(O)cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O	all-trans-2-nonaprenyl-6-methoxyhydroquinone		chebi:84166		metacyc	CPD-9870;	;formula	C52H80O3
chebi:31084				2-iodo-6-methoxyphenol		250.03375	2-iodo-6-methoxyphenol	COc1cccc(I)c1O	InChI=1S/C7H7IO2/c1-10-6-4-2-3-5(8)7(6)9/h2-4,9H,1H3	C7H7IO2	2-Iodo-6-methoxyphenol	WPCCNGLWDCQRSM-UHFFFAOYSA-N				beilstein	5503080;	;kegg	C12251;	;formula	C7H7IO2
chebi:85308				heparosan L-iduronic acid zwitterion		heparosan L-iduronate	0.0	(C12H19NO10)nH2O				formula	(C12H19NO10)nH2O
chebi:34361				4'-hydroxyflavanone		C15H12O3	4'-Hydroxyflavanone	2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	ZLHVIYHWWQYJID-UHFFFAOYSA-N	InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2	Oc1ccc(cc1)C1CC(=O)c2ccccc2O1	2,3-Dihydro-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	4'-hydroxyflavanone	240.25398		chebi:38748		cas	6515-37-3;	;beilstein	384424;	;kegg	C14241;	;formula	C15H12O3
chebi:30337				digold hexachloride		Au2Cl6	Cl[Au]1(Cl)[Cl][Au](Cl)(Cl)[Cl]1	606.64930	XBMKGXJIWAECOQ-UHFFFAOYSA-J	Cl2Au(mu-Cl)2AuCl2	Au2(mu-Cl)2Cl4	digold hexachloride	di-mu-chlorido-bis(dichloridogold)	InChI=1S/2Au.6ClH/h;;6*1H/q2*+2;;;;;;/p-4	[Au2Cl6]				gmelin	50338	68948;	;formula	Au2Cl6
chebi:17815		chebi:495	chebi:13582	chebi:11150		1,2-diacyl-sn-glycerol		a 1,2-diacyl-sn-glycerol	1,2-Diacyl-sn-glycerol	146.09810	OC[C@@H](COC([*])=O)OC([*])=O	1,2-Diacylglycerol	D-1,2-Diacylglycerol	C5H6O5R2	L-1,2-Diacylglycerol	1,2-diacyl-sn-glycerols		chebi:49172		kegg	C00641;	;formula	C5H6O5R2;	;lipid_maps_instance	LMGL02010000
chebi:51083				M3		C12H23N5S	InChI=1S/C12H23N5S/c1-11(2,3)16-8-13-9(17-12(4,5)6)15-10(14-8)18-7/h1-7H3,(H2,13,14,15,16,17)	CSc1nc(NC(C)(C)C)nc(NC(C)(C)C)n1	VONUTDHPPXOPTC-UHFFFAOYSA-N	N,N'-di-tert-butyl-6-methylthiol-s-triazine-2,4-diamine	269.41072	N,N'-di-tert-butyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine				beilstein	614667;	;cas	5498-16-8;	;formula	C12H23N5S
chebi:71577				glycyrrhetaldehyde		OTKNPGBTQXVJNH-DQOTWGJISA-N	InChI=1S/C30H46O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,18,20,22-24,33H,8-15,17H2,1-7H3/t20-,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1	3beta-hydroxy-11-oxoolean-12-en-30-al	glycyrrhetaldehyde	11,30-dioxo-beta-amyrin	C30H46O3	(3beta)-3-hydroxy-11-oxoolean-12-en-30-al	[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C=O	454.68440		chebi:36130		pmid	22128119;	;formula	C30H46O3;	;metacyc	CPD-14485
chebi:109898				N-[[(2S,3S)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide		YKXPYIASKYVMCP-QMTMVMCOSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	InChI=1S/C21H31N3O5S/c1-14-11-24(15(2)13-25)21(26)18-9-17(16-7-5-6-8-16)10-22-20(18)29-19(14)12-23(3)30(4,27)28/h7,9-10,14-15,19,25H,5-6,8,11-13H2,1-4H3/t14-,15+,19+/m0/s1	437.555	C21H31N3O5S		chebi:35618		lincs	LSM-21325;	;formula	C21H31N3O5S
chebi:118989				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-propyl-1-triazolyl)ethyl]-3-oxanyl]cyclohexanecarboxamide		CCCC1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3CCCCC3	C20H34N4O3	InChI=1S/C20H34N4O3/c1-2-6-16-13-24(23-22-16)12-11-17-9-10-18(19(14-25)27-17)21-20(26)15-7-4-3-5-8-15/h13,15,17-19,25H,2-12,14H2,1H3,(H,21,26)/t17-,18-,19-/m0/s1	GHLUFTIHFDMMKJ-FHWLQOOXSA-N	378.510				lincs	LSM-30438;	;formula	C20H34N4O3
chebi:50718				(E)-acetaldehyde oxime		(1E)-ethanal oxime	(1E)-acetaldehyde oxime	[H]\\C(C)=N/O	FZENGILVLUJGJX-NSCUHMNNSA-N	59.06724	C2H5NO	InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+		chebi:28465		beilstein	1209253;	;hmdb	HMDB03656;	;reaxys	1209253;	;formula	C2H5NO
chebi:96635				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C26H36N6O3/c1-19-13-32(20(2)17-33)26(34)7-5-11-31-15-23(28-29-31)18-35-25(19)16-30(3)14-21-8-9-22-6-4-10-27-24(22)12-21/h4,6,8-10,12,15,19-20,25,33H,5,7,11,13-14,16-18H2,1-3H3/t19-,20+,25-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)N=N2)[C@H](C)CO	PJEXWGOYWCOKCP-DFIYOIEZSA-N	C26H36N6O3	480.603		chebi:24995		lincs	LSM-8014;	;formula	C26H36N6O3
chebi:112399				2,3-dihydro-1,4-benzodioxin-6-carboxylic acid [2-(2,5-dichloroanilino)-2-oxoethyl] ester		DMMMUUYYPDBVBP-UHFFFAOYSA-N	C1COC2=C(O1)C=CC(=C2)C(=O)OCC(=O)NC3=C(C=CC(=C3)Cl)Cl	C17H13Cl2NO5	382.195	InChI=1S/C17H13Cl2NO5/c18-11-2-3-12(19)13(8-11)20-16(21)9-25-17(22)10-1-4-14-15(7-10)24-6-5-23-14/h1-4,7-8H,5-6,9H2,(H,20,21)				lincs	LSM-23811;	;formula	C17H13Cl2NO5
chebi:126915				(6R,7S,8R)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C27H23FN4O3	470.496	InChI=1S/C27H23FN4O3/c28-21-9-11-22(12-10-21)30-27(35)31-15-23-26(24(17-33)32(23)25(34)16-31)20-7-5-18(6-8-20)3-4-19-2-1-13-29-14-19/h1-2,5-14,23-24,26,33H,15-17H2,(H,30,35)/t23-,24-,26-/m0/s1	C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5	RFRREKCMRAAOSC-GNKBHMEESA-N				lincs	LSM-38478;	;formula	C27H23FN4O3
chebi:77516				6-phenyldodecane		246.43080	dodecan-6-ylbenzene	(1-pentylheptyl)benzene	ZYHJQFMTTFCBKH-UHFFFAOYSA-N	InChI=1S/C18H30/c1-3-5-7-10-14-17(13-9-6-4-2)18-15-11-8-12-16-18/h8,11-12,15-17H,3-7,9-10,13-14H2,1-2H3	CCCCCCC(CCCCC)c1ccccc1	alpha-pentylheptylbenzene	C18H30				cas	2719-62-2;	;reaxys	2254522;	;formula	C18H30;	;pmid	11393986
chebi:8498				dextropropoxyphene hydrochloride		C22H30ClNO2	QMQBBUPJKANITL-MYXGOWFTSA-N	(+)-Propoxyphene hydrochloride	375.93184	d-4-Dimethylamino-3-methyl-1,2-diphenyl-2-butanol propionate hydrochloride	(+)-1,2-Diphenyl-2-propionoxy-3-methyl-4-dimethylaminobutane hydrochloride	C22H29NO2.HCl	[H+].[Cl-].CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1	InChI=1S/C22H29NO2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;/h6-15,18H,5,16-17H2,1-4H3;1H/t18-,22+;/m1./s1	(2S,3R)-(+)-4-(Dimethylamino)-3-methyl-1,2-diphenyl-2-butanol propionate (ester) hydrochloride	Propoxyphene HCl	d-Propoxyphene monohydrochloride	(1S,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate hydrochloride				cas	1639-60-7;	;drugbank	DB00647;	;kegg	D00482;	;beilstein	3921442;	;formula	C22H30ClNO2	C22H29NO2.HCl
chebi:36969				farnesoic acid		CC(C)=CCCC(C)=CCCC(C)=CC(O)=O	InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)	WJHFZYAELPOJIV-UHFFFAOYSA-N	C15H24O2	3,7,11-trimethyldodeca-2,6,10-trienoic acid	236.34986		chebi:79020	chebi:73155	chebi:62499		cas	7548-13-2;	;pmid	20965180	11958988	21195763	19919838	18242777	21187079	21195178;	;formula	C15H24O2;	;reaxys	1785779
chebi:128302				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		C27H32Cl2F3N3O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	InChI=1S/C27H32Cl2F3N3O4/c1-16-12-35(17(2)15-36)26(38)20-11-19(33-25(37)8-9-27(30,31)32)5-7-23(20)39-24(16)14-34(3)13-18-4-6-21(28)22(29)10-18/h4-7,10-11,16-17,24,36H,8-9,12-15H2,1-3H3,(H,33,37)/t16-,17+,24-/m0/s1	WYNCONGFJQZCFS-SRGWNRLKSA-N	590.463		chebi:23697		lincs	LSM-39857;	;formula	C27H32Cl2F3N3O4
chebi:100401				(2S,3S,3aR,9bR)-N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-1-(1-oxopropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CCC(=O)N1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=CC=C4OC)[C@@H]([C@H]1C(=O)NCCCN(C)C)CO	InChI=1S/C27H36N4O5/c1-5-23(33)31-24-19(20(16-32)25(31)26(34)28-13-8-14-29(2)3)15-30-21(24)12-11-18(27(30)35)17-9-6-7-10-22(17)36-4/h6-7,9-12,19-20,24-25,32H,5,8,13-16H2,1-4H3,(H,28,34)/t19-,20-,24+,25-/m0/s1	496.600	GDXCTQXPLLMICC-UIYANEJRSA-N	C27H36N4O5				lincs	LSM-11776;	;formula	C27H36N4O5
chebi:44074		chebi:6969	chebi:44067		molybdopterin		dtpp	HPEUEJRPDGMIMY-IFQPEPLCSA-N	InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/t2-,3+,9-/m1/s1	H2Dtpp-mP	[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(O)=O)O2	[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate	395.35402	Molybdopterin	C10H14N5O6PS2	Pyranopterin				pdbechem	MTE;	;kegg	C05924;	;metacyc	CPD-4;	;formula	C10H14N5O6PS2	395.35402;	;come	MOL000078
chebi:96914				(2R)-2-[(4R,5R)-8-(1-cyclopentenyl)-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		UEIRNIQKIBOUIF-FHAGJXEFSA-N	C26H35N3O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO	InChI=1S/C26H35N3O4S/c1-19-15-29(20(2)18-30)34(31,32)26-12-11-22(21-8-4-5-9-21)14-24(26)33-25(19)17-28(3)16-23-10-6-7-13-27-23/h6-8,10-14,19-20,25,30H,4-5,9,15-18H2,1-3H3/t19-,20-,25+/m1/s1	485.641				lincs	LSM-8293;	;formula	C26H35N3O4S
chebi:113797				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		DCTUMTORVFHGKV-GSHUGGBRSA-N	474.594	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	C25H38N4O5	InChI=1S/C25H38N4O5/c1-15(2)26-25(33)28(5)13-22-16(3)12-29(17(4)14-30)23(31)11-19-10-20(8-9-21(19)34-22)27-24(32)18-6-7-18/h8-10,15-18,22,30H,6-7,11-14H2,1-5H3,(H,26,33)(H,27,32)/t16-,17+,22+/m0/s1				lincs	LSM-25229;	;formula	C25H38N4O5
chebi:113898				LSM-25330		IBJZSIVAOQZUGO-VVZHRXSXSA-N	InChI=1S/C29H38N4O5/c1-21-17-33(22(2)20-34)29(36)25-15-24(10-9-23-7-5-4-6-8-23)16-30-28(25)38-26(21)18-31(3)27(35)19-32-11-13-37-14-12-32/h4-10,15-16,21-22,26,34H,11-14,17-20H2,1-3H3/t21-,22+,26+/m0/s1	C29H38N4O5	522.637	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@H](C)CO				lincs	LSM-25330;	;formula	C29H38N4O5
chebi:62723				beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-(2-hydroxydocosanoyl)sphingosine		962.34080	C52H99NO14	N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]-2-hydroxydocosanamide	InChI=1S/C52H99NO14/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-41(57)50(63)53-39(40(56)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2)38-64-51-48(62)46(60)49(43(37-55)66-51)67-52-47(61)45(59)44(58)42(36-54)65-52/h32,34,39-49,51-52,54-62H,3-31,33,35-38H2,1-2H3,(H,53,63)/b34-32+/t39-,40+,41?,42+,43+,44-,45-,46+,47+,48+,49+,51+,52-/m0/s1	2-hydroxy-CDH	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]-2-hydroxydocosanamide	DSXJGFYHKPSPMB-GTMGSBORSA-N	beta-lactosyl-N-(2-hydroxydocosanoyl)sphingosine		chebi:17950		pmid	1574084	15727820;	;formula	C52H99NO14
chebi:73528				Leu-Arg		leucylarginine	C12H25N5O3	L-R	287.35860	InChI=1S/C12H25N5O3/c1-7(2)6-8(13)10(18)17-9(11(19)20)4-3-5-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)/t8-,9-/m0/s1	LR	SENJXOPIZNYLHU-IUCAKERBSA-N	CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O	L-Leu-L-Arg	L-leucyl-L-arginine		chebi:46761		cas	26607-15-8;	;hmdb	HMDB28923;	;reaxys	2389634;	;formula	C12H25N5O3
chebi:51688				enal		53.03940	C3HOR3	[H]C(=O)C(\\[*])=C(/[*])[*]	enals		chebi:51718		formula	C3HOR3
chebi:118191				N-[2-[(2S,5S,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide		InChI=1S/C18H25FN2O5S/c19-13-2-1-3-15(10-13)27(24,25)21-16-7-6-14(26-17(16)11-22)8-9-20-18(23)12-4-5-12/h1-3,10,12,14,16-17,21-22H,4-9,11H2,(H,20,23)/t14-,16-,17+/m0/s1	C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)C2CC2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	UXNIMKIHWHNNEY-BHYGNILZSA-N	400.467	C18H25FN2O5S				lincs	LSM-29640;	;formula	C18H25FN2O5S
chebi:32485				L-rhodinose		2,3,6-tri-deoxy-L-threo-hexose	2,3,6-trideoxy-L-threo-hexose	(4S,5S)-4,5-dihydroxyhexanal	L-(-)-rhodinose	132.15770	C6H12O3	C[C@H](O)[C@@H](O)CCC=O	rhodinose	InChI=1S/C6H12O3/c1-5(8)6(9)3-2-4-7/h4-6,8-9H,2-3H2,1H3/t5-,6-/m0/s1	XXIHHRIZGBRENI-WDSKDSINSA-N		chebi:50191		beilstein	5726765;	;formula	C6H12O3
chebi:3850				Conchosin A		C15H18O5	Conchosin A	278.301	InChI=1S/C15H18O5/c1-7-9-4-3-8-6-19-11-5-10(16)14(2,15(8,11)18)12(9)20-13(7)17/h8-9,11-12,18H,1,3-6H2,2H3/t8-,9+,11-,12-,14+,15+/m1/s1	FMMLMVQJDDLENY-IUYSZMJMSA-N	C[C@@]12[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@@H]3CO[C@H](CC1=O)[C@]23O		chebi:37667		cas	28625-28-7;	;kegg	C09363;	;knapsack	C00003233;	;formula	C15H18O5
chebi:118781				N-[(3-fluorophenyl)methyl]-2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C23H23F4N3O4/c24-16-3-1-2-14(10-16)12-28-21(32)11-18-8-9-19(20(13-31)34-18)30-22(33)29-17-6-4-15(5-7-17)23(25,26)27/h1-10,18-20,31H,11-13H2,(H,28,32)(H2,29,30,33)/t18-,19+,20-/m0/s1	C1=CC(=CC(=C1)F)CNC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	ORVKPQZRJOTCIB-ZCNNSNEGSA-N	C23H23F4N3O4	481.441				lincs	LSM-30230;	;formula	C23H23F4N3O4
chebi:58222				4-hydroxy-2-oxopentanoate		InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/p-1	4-hydroxy-2-oxopentanoate	131.10670	HFKQINMYQUXOCH-UHFFFAOYSA-M	C5H7O4	CC(O)CC(=O)C([O-])=O		chebi:35902	chebi:36059		formula	C5H7O4
chebi:131211				(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4F)[C@H]2N1CC5CC5)CO	C25H30FN3O3	InChI=1S/C25H30FN3O3/c1-2-11-27-24(31)23-19(14-30)18-13-28-21(22(18)29(23)12-15-7-8-15)10-9-17(25(28)32)16-5-3-4-6-20(16)26/h3-6,9-10,15,18-19,22-23,30H,2,7-8,11-14H2,1H3,(H,27,31)/t18-,19-,22+,23-/m1/s1	439.523	CGXNZKQEBMYQRR-PJIZGREPSA-N				lincs	LSM-12645;	;formula	C25H30FN3O3
chebi:52201				palladium(II) meso-tetraphenyl-tetrabenzoporphyrin		C60H36N4Pd	PdTPTBP				formula	C60H36N4Pd
chebi:133611				N-isovalerylglycinate		ZRQXMKMBBMNNQC-UHFFFAOYSA-M	InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1	isopentanoylglycinate	C(CNC(=O)CC(C)C)(=O)[O-]	C7H12NO3	isovalerylglycinate	N-(3-methylbutanoyl)glycinate	(3-methylbutanamido)acetate	158.175	N-isopentanoylglycinate		chebi:57670	chebi:35757		formula	C7H12NO3
chebi:122905				N-[(1S,3S,4aR,9aS)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C27H26FN3O5	InChI=1S/C27H26FN3O5/c28-18-5-1-3-16(9-18)13-30-25(33)12-20-11-22-21-10-19(31-27(34)17-4-2-8-29-14-17)6-7-23(21)36-26(22)24(15-32)35-20/h1-10,14,20,22,24,26,32H,11-13,15H2,(H,30,33)(H,31,34)/t20-,22+,24-,26-/m0/s1	491.512	OGUMJARTEHRGNP-YXOQKGKWSA-N	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC5=CC(=CC=C5)F				lincs	LSM-34348;	;formula	C27H26FN3O5
chebi:100931				N-[(2R,3S,6S)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(3-pyridinyl)acetamide		InChI=1S/C21H26ClN3O5S/c22-17-5-1-2-6-20(17)31(28,29)24-11-9-16-7-8-18(19(14-26)30-16)25-21(27)12-15-4-3-10-23-13-15/h1-6,10,13,16,18-19,24,26H,7-9,11-12,14H2,(H,25,27)/t16-,18-,19-/m0/s1	C1C[C@@H]([C@@H](O[C@@H]1CCNS(=O)(=O)C2=CC=CC=C2Cl)CO)NC(=O)CC3=CN=CC=C3	WMHOVAQHNBVIPJ-WDSOQIARSA-N	C21H26ClN3O5S	467.968				lincs	LSM-12304;	;formula	C21H26ClN3O5S
chebi:34365				4,4'-Dihydroxybenzophenone		C13H10O3	InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H	214.217	RXNYJUSEXLAVNQ-UHFFFAOYSA-N	4,4'-Dihydroxybenzophenone	Oc1ccc(cc1)C(=O)c1ccc(O)cc1		chebi:22726		cas	611-99-4;	;pdbechem	DBE;	;kegg	C14220;	;formula	C13H10O3
chebi:87395				1alpha,2beta,25-trihydroxy vitamin D3		JGIYYEHLYUOKSD-FQKVRLMOSA-N	1alpha,2beta,25-(OH)3 vitamin D3	C27H44O4	1alpha,2beta,25-(OH)3 cholecalciferol	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)[C@@H](O)[C@H](O)C1=C	1alpha,2beta,25-trihydroxycholecalciferol	432.63590	(1R,2R,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,2,3,25-tetrol	1alpha,2beta,25(OH)3D3	InChI=1S/C27H44O4/c1-17(8-6-14-26(3,4)31)21-12-13-22-19(9-7-15-27(21,22)5)10-11-20-16-23(28)25(30)24(29)18(20)2/h10-11,17,21-25,28-31H,2,6-9,12-16H2,1,3-5H3/b19-10+,20-11-/t17-,21-,22+,23-,24-,25-,27-/m1/s1		chebi:35681	chebi:26878		reaxys	8957905;	;formula	C27H44O4
chebi:76554				(2E,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA		C49H80N7O17P3S	JXEUFGLQOCIMLF-SFEDFVPASA-N	(2E,13Z,16Z,19Z,22Z)-octacosapentaenoyl-coenzyme A	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	1164.18200	InChI=1S/C49H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h8-9,11-12,14-15,17-18,28-29,36-38,42-44,48,59-60H,4-7,10,13,16,19-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/b9-8-,12-11-,15-14-,18-17-,29-28+/t38-,42-,43-,44+,48-/m1/s1		chebi:61910	chebi:51006		formula	C49H80N7O17P3S
chebi:28010		chebi:700	chebi:19112		10-formyltetrahydrofolyl polyglutamate macromolecule		10-formyltetrahydrofolyl polyglutamate	10-Formyltetrahydrofolylpolyglutamate	C25H30N8O10(C5H7NO3)n	10-Formyl-THF-polyglutamate				kegg	C05929;	;formula	C25H30N8O10(C5H7NO3)n
chebi:95623				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC(=C3)C)[C@H](C)CO	JFBDPIUUNLHCPK-VIZSFHNOSA-N	C24H37N5O3	443.583	InChI=1S/C24H37N5O3/c1-18-7-5-8-21(11-18)14-27(4)15-23-19(2)13-28(20(3)16-30)24(31)9-6-10-29-22(17-32-23)12-25-26-29/h5,7-8,11-12,19-20,23,30H,6,9-10,13-17H2,1-4H3/t19-,20-,23+/m1/s1		chebi:24995		lincs	LSM-7002;	;formula	C24H37N5O3
chebi:68079				(cyclo(N-methyl-L-Phe-L-Val-D-Ile-L-Leu-L-Pro))		CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(C)C	583.76200	InChI=1S/C32H49N5O5/c1-8-21(6)27-30(40)33-23(17-19(2)3)31(41)37-16-12-15-24(37)32(42)36(7)25(18-22-13-10-9-11-14-22)28(38)34-26(20(4)5)29(39)35-27/h9-11,13-14,19-21,23-27H,8,12,15-18H2,1-7H3,(H,33,40)(H,34,38)(H,35,39)/t21-,23+,24+,25+,26+,27-/m1/s1	NSBVGLQWOAQURC-ZFWJRURNSA-N	C32H49N5O5	Cyclo(D-isoleucyl-L-leucyl-L-prolyl-N-methyl-L-phenylalanyl-L-valyl)		chebi:23449		pmid	21428374;	;formula	C32H49N5O5
chebi:103742				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		C28H35N3O6	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	InChI=1S/C28H35N3O6/c1-17-12-31(18(2)15-32)28(34)22-11-21(29-27(33)20-5-6-20)7-9-23(22)37-26(17)14-30(3)13-19-4-8-24-25(10-19)36-16-35-24/h4,7-11,17-18,20,26,32H,5-6,12-16H2,1-3H3,(H,29,33)/t17-,18+,26+/m1/s1	BTLFULALILTTIG-ZENTWMBTSA-N	509.595				lincs	LSM-15086;	;formula	C28H35N3O6
chebi:94724				N-[2-methyl-5-[2-oxo-9-(1H-pyrazol-4-yl)-1-benzo[h][1,6]naphthyridinyl]phenyl]-2-propenamide		421.452	C25H19N5O2	JMVDIGHUQAXWIE-UHFFFAOYSA-N	InChI=1S/C25H19N5O2/c1-3-23(31)29-22-11-19(7-4-15(22)2)30-24(32)9-6-17-12-26-21-8-5-16(10-20(21)25(17)30)18-13-27-28-14-18/h3-14H,1H2,2H3,(H,27,28)(H,29,31)	CC1=C(C=C(C=C1)N2C(=O)C=CC3=CN=C4C=CC(=CC4=C32)C5=CNN=C5)NC(=O)C=C				lincs	LSM-5803;	;formula	C25H19N5O2
chebi:109059				1-(4-chlorophenyl)-5-[1-(2-oxolanylmethylamino)ethylidene]-1,3-diazinane-2,4,6-trione		InChI=1S/C17H18ClN3O4/c1-10(19-9-13-3-2-8-25-13)14-15(22)20-17(24)21(16(14)23)12-6-4-11(18)5-7-12/h4-7,13,19H,2-3,8-9H2,1H3,(H,20,22,24)	RGCKYJOSEHCNTI-UHFFFAOYSA-N	363.796	C17H18ClN3O4	CC(=C1C(=O)NC(=O)N(C1=O)C2=CC=C(C=C2)Cl)NCC3CCCO3				lincs	LSM-20457;	;formula	C17H18ClN3O4
chebi:113195				3-(2-hydroxyphenyl)-2-[2-(4-oxo-1-cyclohexa-2,5-dienylidene)ethylidene]-1H-quinazolin-4-one		C22H16N2O3	InChI=1S/C22H16N2O3/c25-16-12-9-15(10-13-16)11-14-21-23-18-6-2-1-5-17(18)22(27)24(21)19-7-3-4-8-20(19)26/h1-14,23,26H	C1=CC=C2C(=C1)C(=O)N(C(=CC=C3C=CC(=O)C=C3)N2)C4=CC=CC=C4O	QDALMVIPZUTVOI-UHFFFAOYSA-N	356.375				lincs	LSM-24606;	;formula	C22H16N2O3
chebi:128663				(6S,7R,8S)-4-[cyclohexyl(oxo)methyl]-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C1CCC(CC1)C(=O)N2C[C@@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=CC=C5F	InChI=1S/C26H29FN2O3/c27-21-9-5-4-8-20(21)17-10-12-18(13-11-17)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)19-6-2-1-3-7-19/h4-5,8-13,19,22-23,25,30H,1-3,6-7,14-16H2/t22-,23-,25-/m1/s1	436.519	JWWKORKURDWWBL-VDKIKQQVSA-N	C26H29FN2O3				lincs	LSM-40217;	;formula	C26H29FN2O3
chebi:52657				O-acylpseudotropine		C9H14NO2R	CN1[C@H]2CC[C@@H]1C[C@H](C2)OC([*])=O	168.21300	O-acylpseudotropines		chebi:33308		formula	C9H14NO2R
chebi:83548				beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->3)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc		GnMXF(3)	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->3)]-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose	1392.27050	JFUINVFHILDTBC-PUCLMNCRSA-N	InChI=1S/C53H89N3O39/c1-12-26(66)34(74)38(78)50(83-12)92-42-25(56-15(4)64)46(80)84-21(9-61)41(42)91-48-24(55-14(3)63)33(73)40(20(8-60)88-48)90-53-45(95-49-37(77)27(67)16(65)10-81-49)43(93-51-39(79)35(75)29(69)18(6-58)86-51)31(71)22(89-53)11-82-52-44(36(76)30(70)19(7-59)87-52)94-47-23(54-13(2)62)32(72)28(68)17(5-57)85-47/h12,16-53,57-61,65-80H,5-11H2,1-4H3,(H,54,62)(H,55,63)(H,56,64)/t12-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-,36-,37+,38-,39-,40+,41+,42+,43-,44-,45-,46?,47-,48-,49-,50-,51+,52-,53-/m0/s1	beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)-[alpha-D-mannosyl-(1->3)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-D-glucosamine	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[alpha-D-Man-(1->3)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc	C53H89N3O39	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->3)]-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-glucopyranose				pmid	25240757	9530960;	;formula	C53H89N3O39
chebi:98079				2-[(2R,4aS,12aS)-5-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide		InChI=1S/C31H35N3O7S/c1-20-8-12-24(13-9-20)42(37,38)33-22-10-15-28-25(16-22)31(36)34(2)26-14-11-23(41-29(26)19-40-28)17-30(35)32-18-21-6-4-5-7-27(21)39-3/h4-10,12-13,15-16,23,26,29,33H,11,14,17-19H2,1-3H3,(H,32,35)/t23-,26+,29-/m1/s1	GYVRMNXHBKDJFJ-ZSOKXDGFSA-N	CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@@H](O4)CC(=O)NCC5=CC=CC=C5OC)N(C3=O)C	593.693	C31H35N3O7S		chebi:35358		lincs	LSM-9458;	;formula	C31H35N3O7S
chebi:96825				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		DMKVVNQLOZTLAB-KGVIQGDOSA-N	InChI=1S/C24H34F3N5O3/c1-17-12-31(18(2)15-33)23(34)5-4-10-32-21(11-28-29-32)16-35-22(17)14-30(3)13-19-6-8-20(9-7-19)24(25,26)27/h6-9,11,17-18,22,33H,4-5,10,12-16H2,1-3H3/t17-,18+,22-/m1/s1	C24H34F3N5O3	497.555	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO		chebi:24995		lincs	LSM-8204;	;formula	C24H34F3N5O3
chebi:46770				pyrrolidinecarboxamide		pyrrolidinecarboxamides		chebi:29347		formula	
chebi:65726				12-O-deacetyltrichilin H		InChI=1S/C34H44O13/c1-14(2)28(41)46-29-30(5)19-11-20(37)32(7)24(33(19,13-43-29)26(40)23(44-15(3)35)27(30)45-16(4)36)22(38)25(39)31(6)18(17-8-9-42-12-17)10-21-34(31,32)47-21/h8-9,12,14,18-21,23-27,29,37,39-40H,10-11,13H2,1-7H3/t18-,19-,20+,21+,23+,24-,25-,26-,27+,29-,30+,31+,32+,33-,34+/m0/s1	C34H44O13	NVFHKAJEEUUJEX-PJZTXCKQSA-N	[H][C@@]12C[C@@H](c3ccoc3)[C@]3(C)[C@@H](O)C(=O)[C@@]4([H])[C@@](C)([C@H](O)C[C@@]5([H])[C@@]6(C)[C@@H](OC[C@@]45[C@@H](O)[C@@H](OC(C)=O)[C@H]6OC(C)=O)OC(=O)C(C)C)[C@@]13O2	(1R,2R,3S,4R,4aR,6R,6aS,6bS,7aR,9R,9aR,10R,11aR,11bS,14S)-2,3-bis(acetyloxy)-9-(furan-3-yl)-1,6,10-trihydroxy-4,6a,9a-trimethyl-11-oxotetradecahydro-1H-4,11b-(methanooxymethano)naphtho[1',2':6,7]indeno[1,7a-b]oxiren-14-yl 2-methylpropanoate	660.70540		chebi:32955	chebi:47622		pmid	16205005;	;formula	C34H44O13;	;reaxys	10233641
chebi:100263				1-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3	C27H39N5O4	497.631	InChI=1S/C27H39N5O4/c1-18(2)29-27(34)30-21-10-11-23-24(13-21)36-17-20(4)32(15-22-9-7-8-12-28-22)14-19(3)25(35-6)16-31(5)26(23)33/h7-13,18-20,25H,14-17H2,1-6H3,(H2,29,30,34)/t19-,20+,25+/m0/s1	YDXYYDXTJISMJT-WZOHSFFVSA-N		chebi:24995		lincs	LSM-11638;	;formula	C27H39N5O4
chebi:72604				N-benzyl-9-(alpha-D-glucosyl)adenine		C18H21N5O5	OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12	InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-12-16(20-8-21-17(12)23)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18+/m1/s1	N-benzyl-9-(alpha-D-glucopyranosyl)adenine	N-benzyl-9-(alpha-D-glucopyranosyl)-9H-purin-6-amine	benzyladenine-9-N-glucoside	KRUUBWXADMDQSI-YYZLIPTLSA-N	387.38980		chebi:17524		metacyc	CPD-4608;	;formula	C18H21N5O5;	;reaxys	21539944
chebi:73058				madecassic acid		PRAUVHZJPXOEIF-AOLYGAPISA-N	C30H48O6	[H][C@]12CC=C3[C@]4([H])[C@@H](C)[C@H](C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)C[C@@H](O)[C@@]1([H])[C@](C)(CO)[C@@H](O)[C@H](O)C[C@]21C)C(O)=O	brahmic acid	(2alpha,3beta,6beta)-2,3,6,23-tetrahydroxyurs-12-en-28-oic acid	6beta-hydroxyasiatic acid	504.69850	InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1		chebi:25384		hmdb	HMDB36670;	;formula	C30H48O6;	;cas	18449-41-7;	;patent	CN101991578	FR2963553	TW200938215;	;pmid	22966846	22816768	23346217;	;reaxys	3041357
chebi:94830				1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol		ZRBGRNFQUZAVDD-UHFFFAOYSA-N	C36H58N2O4	InChI=1S/2C18H29NO2/c2*1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h2*6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3	582.858	CC(C)(C)NCC(COC1=CC=CC=C1C2CCCC2)O.CC(C)(C)NCC(COC1=CC=CC=C1C2CCCC2)O		chebi:35618		lincs	LSM-6042;	;formula	C36H58N2O4
chebi:84776				6-O-sulfo-D-glucosamine		MTDHILKWIRSIHB-IVMDWMLBSA-N	259.23400	2-amino-2-deoxy-D-glucopyranose 6-(hydrogen sulfate)	InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6?/m1/s1	C6H13NO8S	N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@@H](O)[C@@H]1O	2-amino-2-deoxy-6-O-sulfo-D-glucopyranose		chebi:24589		reaxys	7413531;	;formula	C6H13NO8S;	;pmid	22846255
chebi:17023		chebi:1145	chebi:19627	chebi:11590		2-hydroxyadipic acid		162.14060	2-Hydroxyadipic acid	2-hydroxyadipic acid	2-hydroxyhexanedioic acid	OTTXIFWBPRRYOG-UHFFFAOYSA-N	C6H10O5	2-Hydroxyhexanedioic acid	InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)	2-Hydroxyadipate	OC(CCCC(O)=O)C(O)=O		chebi:50263		cas	18294-85-4;	;kegg	C02360;	;formula	C6H10O5;	;lipid_maps_instance	LMFA01170049
chebi:72413				lysophosphatidylserine 20:2(1-)		LPS 20:2	Lyso-PS(20:2)	548.6291	LPS(20:2)	lysophosphatidylserine(20:2)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	C26H47NO9P		chebi:68497		formula	C26H47NO9P
chebi:16537		chebi:14285	chebi:24135	chebi:20944	chebi:12929		galactarate(2-)		InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3+,4-	C6H8O8	208.12292	galactarate	DSLZVSRJTYRBFB-DUHBMQHGSA-L	meso-galactarate	(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioate	O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@@H](O)C([O-])=O		chebi:48871	chebi:28965		beilstein	3909240;	;gmelin	1065131;	;reaxys	3909240;	;formula	C6H8O8;	;metacyc	D-GALACTARATE
chebi:27614		chebi:23724	chebi:4545		diginatin		[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1	Diginatigenin 3-O-tridigitoxoside	796.93786	Diginatin	AASCKLXRKILUGL-KDVLELMDSA-N	3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-12beta,14,16beta-trihydroxy-5beta-card-20(22)-enolide	C41H64O15	InChI=1S/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25+,26+,27+,28+,29+,30-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1		chebi:38092		cas	52589-12-5;	;kegg	C08861;	;knapsack	C00003615;	;formula	C41H64O15
chebi:64971				ergosta-5,7,22,24(28)-tetraen-3beta-yl acetate		C30H44O2	InChI=1S/C30H44O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-11,19,21,24,26-28H,3,12-18H2,1-2,4-7H3/b9-8+/t21-,24+,26-,27+,28+,29+,30-/m1/s1	(3beta,22E)-ergosta-5,7,22,24(28)-tetraen-3-yl acetate	ergosta-5,7,22,24(28)-tetraen-3beta-ol acetate	[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O)[C@H](C)\\C=C\\C(=C)C(C)C	ergosta-5,7,22,24(28)-tetraen-3beta-yl acetate	(22E)-ergosta-5,7,22,24(28)-tetraen-3beta-yl acetate	BHQJNSKSHBXZQJ-UUIIXSECSA-N	436.66920		chebi:35915		reaxys	3175376;	;formula	C30H44O2
chebi:59881				keto-D-fructuronate		C6H9O7	(2S,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexanoate	keto-D-fructuronate	193.13150	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5+/m1/s1	OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O	IZSRJDGCGRAUAR-WISUUJSJSA-M		chebi:16849		beilstein	4138715;	;formula	C6H9O7
chebi:127633				(6R,7R,8R)-N-(2-fluorophenyl)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C24H24FN3O4/c1-32-12-4-5-16-8-10-17(11-9-16)23-20-13-27(14-22(30)28(20)21(23)15-29)24(31)26-19-7-3-2-6-18(19)25/h2-3,6-11,20-21,23,29H,12-15H2,1H3,(H,26,31)/t20-,21-,23+/m0/s1	437.464	COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4F	C24H24FN3O4	JQIVWCFXIXDPKG-QNWVGRARSA-N				lincs	LSM-39190;	;formula	C24H24FN3O4
chebi:48002				ketene		C2OR2	40.02080	ketenes	[*]C([*])=C=O				formula	C2OR2
chebi:89445				Ethyl 4-methylpentanoate		Ethyl isocaproate	Ethyl isohexanoate	Valeric acid, 4-methyl-, ethyl ester	InChI=1S/C8H16O2/c1-4-10-8(9)6-5-7(2)3/h7H,4-6H2,1-3H3	Ethyl 4-methylvalerate	CCOC(CCC(C)C)=O	144.212	C8H16O2	OFQRUTMGVBMTFQ-UHFFFAOYSA-N	Pentanoic acid, 4-methyl-, ethyl ester	ethyl 4-methylpentanoate		chebi:35748		cas	25415-67-2;	;hmdb	HMDB32272;	;pmid	23454028;	;formula	C8H16O2
chebi:83538				2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine		329.28100	2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine	InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12?/m1/s1	C13H16FN3O6	NWJBWNIUGNXJGO-TYMILSLVSA-N	C[C@H]1OC([C@H](OC(C)=O)[C@@H]1OC(C)=O)n1cc(F)c(N)nc1=O		chebi:23524	chebi:47622		cas	161599-46-8;	;reaxys	8573279;	;formula	C13H16FN3O6
chebi:99365				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(3-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenyl-1-piperazinyl)ethanone		JIBJCGLYXNSLDN-STAKNXPZSA-N	C28H37N3O7S	559.676	InChI=1S/C28H37N3O7S/c1-36-23-8-5-9-25(16-23)39(34,35)31-18-22(32)19-37-20-27-26(31)11-10-24(38-27)17-28(33)30-14-12-29(13-15-30)21-6-3-2-4-7-21/h2-9,16,22,24,26-27,32H,10-15,17-20H2,1H3/t22-,24-,26+,27-/m1/s1	COC1=CC(=CC=C1)S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)N4CCN(CC4)C5=CC=CC=C5)O				lincs	LSM-10744;	;formula	C28H37N3O7S
chebi:76217				(R)-2-hydroxyoctacosanoic acid		(2R)-2-hydroxyoctacosanoic acid	InChI=1S/C28H56O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(29)28(30)31/h27,29H,2-26H2,1H3,(H,30,31)/t27-/m1/s1	FYDAGLSVOSNEBV-HHHXNRCGSA-N	440.74240	CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O	(R)-2-hydroxymontanic acid	C28H56O3		chebi:85340		reaxys	21906389;	;formula	C28H56O3
chebi:68665				pentalenic acid		WBLTVUMJMJIOGQ-YCGCYHNXSA-N	250.33340	InChI=1S/C15H22O3/c1-8-4-5-10-9(13(17)18)6-11-12(16)14(2,3)7-15(8,10)11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/t8-,10+,11-,12-,15+/m1/s1	[H][C@@]12CC[C@@H](C)[C@@]11CC(C)(C)[C@H](O)[C@@]1([H])C=C2C(O)=O	C15H22O3		chebi:37125		reaxys	5340920;	;metacyc	CPDMETA-13643;	;formula	C15H22O3;	;pmid	21081950	16681390	16755041
chebi:72662				DiHOME		dihydroxyoctadecenoic acid	DHOA	DHOME	dihydroxyoctadecenoic acids		chebi:15904	chebi:25413	chebi:24654	chebi:35972		formula	
chebi:67847				Phomoarcherin C		[H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CCC(=O)C2(C)C)c(O)cc(C)c4C=O	370.48190	(4aR,6aS,12aR,12bS)-11-hydroxy-4,4,6a,9,12b-pentamethyl-3-oxo-2,4a,5,6,12,12a-hexahydro-1H-benzo[a]xanthene-8-carbaldehyde	InChI=1S/C23H30O4/c1-13-10-16(25)14-11-18-22(4)8-7-19(26)21(2,3)17(22)6-9-23(18,5)27-20(14)15(13)12-24/h10,12,17-18,25H,6-9,11H2,1-5H3/t17-,18+,22-,23-/m0/s1	JDDYDTDIIFQNAG-WKZKVMAPSA-N	C23H30O4				pmid	21341709;	;formula	C23H30O4
chebi:104867				N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide		InChI=1S/C28H43N3O6S2/c1-20-17-31(21(2)19-32)28(33)24-16-23(29(4)5)12-13-25(24)37-22(3)10-7-8-14-36-26(20)18-30(6)39(34,35)27-11-9-15-38-27/h9,11-13,15-16,20-22,26,32H,7-8,10,14,17-19H2,1-6H3/t20-,21-,22+,26-/m0/s1	581.791	ANVCKVJMNHXGBG-IFOBJOEFSA-N	C28H43N3O6S2	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3		chebi:24995		lincs	LSM-16230;	;formula	C28H43N3O6S2
chebi:45616		chebi:45839	chebi:35670	chebi:45612		(R)-1-phenylethanol		(1R)-1-PHENYLETHANOL	C[C@@H](O)c1ccccc1	(R)-alpha-methylbenzyl alcohol	(R)-alpha-methylbenzenemethanol	WAPNOHKVXSQRPX-SSDOTTSWSA-N	122.16440	C8H10O	(1R)-1-phenylethanol	InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1		chebi:669		beilstein	2039798	3648469;	;pdbechem	SS2;	;gmelin	601508;	;formula	C8H10O	122.16440;	;cas	1517-69-7;	;drugbank	DB04784;	;pmid	21486009
chebi:27695		chebi:19181	chebi:805		1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 4-phosphate		RCHWKUFHKPKXKQ-UZAAGFTCSA-N	C7H17N4O7P	1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate	300.20640	1D-3-amino-1-carbamimidamido-1,3-dideoxy-scyllo-inositol 4-(dihydrogen phosphate)	N[C@H]1[C@H](O)[C@@H](NC(N)=N)[C@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O	InChI=1S/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)4(13)5(14)6(1)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4-,5+,6+/m0/s1	(1R,2S,3S,4R,5S,6R)-2-amino-4-carbamimidamido-3,5,6-trihydroxycyclohexyl dihydrogen phosphate				kegg	C04812;	;formula	C7H17N4O7P
chebi:89421				3,4-DHPEA-EA		C19H22O8	Oleuropein-aglycone mono-aldehyde	3,4-DHPEA-Elenolic acid mono-aldehyde	methyl (2R,3Z,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate	C1=C(C(=CC=C1CCOC(C[C@@H]/2C(=CO[C@H](\\C2=C/C)O)C(OC)=O)=O)O)O	InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3-/t13-,19+/m0/s1	378.374	BIWKXNFEOZXNLX-SQOYHTLWSA-N		chebi:30879		hmdb	HMDB29304;	;pmid	24023812;	;formula	C19H22O8
chebi:123885				1-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C29H45N5O6	559.699	YDWJBUOXSRVMJV-CWAZBZNHSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C	InChI=1S/C29H45N5O6/c1-18-15-34(19(2)17-35)28(36)24-14-23(30-29(37)31-27-21(4)32-40-22(27)5)11-12-25(24)39-20(3)10-8-9-13-38-26(18)16-33(6)7/h11-12,14,18-20,26,35H,8-10,13,15-17H2,1-7H3,(H2,30,31,37)/t18-,19-,20+,26+/m1/s1		chebi:24995		lincs	LSM-35327;	;formula	C29H45N5O6
chebi:117723				N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		C30H45N3O6S	GPFIDTWNGXWRJK-IDCDSMMUSA-N	InChI=1S/C30H45N3O6S/c1-22-19-33(23(2)21-34)30(35)27-18-25(31(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-32(6)40(36,37)26-13-8-7-9-14-26/h7-9,13-16,18,22-24,29,34H,10-12,17,19-21H2,1-6H3/t22-,23-,24+,29-/m1/s1	575.762	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-29172;	;formula	C30H45N3O6S
chebi:114506				2-[(1-ethyl-2,5-dimethyl-3-pyrrolyl)methylidene]indene-1,3-dione		UMIPDSYINQNGJY-UHFFFAOYSA-N	CCN1C(=CC(=C1C)C=C2C(=O)C3=CC=CC=C3C2=O)C	C18H17NO2	279.334	InChI=1S/C18H17NO2/c1-4-19-11(2)9-13(12(19)3)10-16-17(20)14-7-5-6-8-15(14)18(16)21/h5-10H,4H2,1-3H3		chebi:3992	chebi:24789		lincs	LSM-25967;	;formula	C18H17NO2
chebi:68802				mollicellin C		412.38940	InChI=1S/C22H20O8/c1-9(2)6-14(25)16-11(4)18-21(17(26)20(16)28-5)30-22(27)15-10(3)7-13(24)12(8-23)19(15)29-18/h6-8,24,26H,1-5H3	C22H20O8	3,9-dihydroxy-8-methoxy-1,6-dimethyl-7-(3-methylbut-2-enoyl)-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-4-carbaldehyde	RPSLZGPKLQLZGH-UHFFFAOYSA-N	COc1c(O)c2OC(=O)c3c(C)cc(O)c(C=O)c3Oc2c(C)c1C(=O)C=C(C)C		chebi:76224	chebi:35618	chebi:75939	chebi:17478	chebi:51689		chemspider	45522;	;formula	C22H20O8;	;cas	68436-82-8;	;hmdb	HMDB33341;	;pmid	19663417;	;reaxys	19895967
chebi:84872				10-methyldodecanoic acid		InChI=1S/C13H26O2/c1-3-12(2)10-8-6-4-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)	YETWOCQNUTWSQA-UHFFFAOYSA-N	10-methyllauric acid	C13H26O2	214.34430	10-methyldodecanoic acid	CCC(C)CCCCCCCCC(O)=O		chebi:59554	chebi:39417	chebi:62499		cas	7416-57-1;	;reaxys	1722999;	;formula	C13H26O2;	;lipid_maps_instance	LMFA01020005
chebi:34614				cefamandole sodium		OJMNTWPPFNMOCJ-CFOLLTDRSA-M	[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O	cephamandole sodium	cefamandole sodium salt	monosodium (6R,7R)-7-(R)-mandelamido-3-(((1-methyl-1-H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate	C18H17N6NaO5S2	484.48500	cephamandole sodium salt	InChI=1S/C18H18N6O5S2.Na/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9;/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29);/q;+1/p-1/t11-,13-,16-;/m1./s1	sodium 7beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate	sodium (6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Kefdole				cas	30034-03-8;	;kegg	D02191	C13968;	;reaxys	4901274;	;formula	C18H17N6NaO5S2
chebi:107067				1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-furanylmethyl)-3-(2-oxolanylmethyl)thiourea		InChI=1S/C23H27N3O3S/c1-15-7-8-16(2)21-20(15)11-17(22(27)25-21)13-26(14-19-6-4-10-29-19)23(30)24-12-18-5-3-9-28-18/h4,6-8,10-11,18H,3,5,9,12-14H2,1-2H3,(H,24,30)(H,25,27)	CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(CC3=CC=CO3)C(=S)NCC4CCCO4	QLLXMRBGMKJIMC-UHFFFAOYSA-N	425.546	C23H27N3O3S				lincs	LSM-18421;	;formula	C23H27N3O3S
chebi:122070				N-[(3,5-dimethyl-1-piperidinyl)-sulfanylidenemethyl]-2-methyl-5-(4-morpholinylsulfonyl)benzamide		C20H29N3O4S2	InChI=1S/C20H29N3O4S2/c1-14-10-15(2)13-22(12-14)20(28)21-19(24)18-11-17(5-4-16(18)3)29(25,26)23-6-8-27-9-7-23/h4-5,11,14-15H,6-10,12-13H2,1-3H3,(H,21,24,28)	CC1CC(CN(C1)C(=S)NC(=O)C2=C(C=CC(=C2)S(=O)(=O)N3CCOCC3)C)C	RABMYPHHSBPPPN-UHFFFAOYSA-N	439.595		chebi:35358		lincs	LSM-33513;	;formula	C20H29N3O4S2
chebi:117863				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C23H39N3O6S	InChI=1S/C23H39N3O6S/c1-16-14-26(17(2)15-27)23(28)20-12-19(25-33(5,29)30)9-10-21(20)32-18(3)8-6-7-11-31-22(16)13-24-4/h9-10,12,16-18,22,24-25,27H,6-8,11,13-15H2,1-5H3/t16-,17-,18-,22-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CNC	485.639	GOTBAIXNEHVFNA-ORGXJRBJSA-N		chebi:24995		lincs	LSM-29312;	;formula	C23H39N3O6S
chebi:88806				Methyl butyrate		Butanoic acid, methyl ester	Methyl butanoate	N-Butyric acid methyl ester	C5H10O2	UUIQMZJEGPQKFD-UHFFFAOYSA-N	Methyl ester of butanoic acid	Butyric acid, methyl ester	methyl butanoate	InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3	102.132	Methyl N-butyrate	Methyl N-butanoate	CCCC(=O)OC		chebi:35748		cas	623-42-7;	;wikipedia	Methyl_butyrate;	;hmdb	HMDB33890;	;pmid	23454028;	;formula	C5H10O2
chebi:93486				7-(3,7-dimethylocta-2,6-dienoxy)-1-benzopyran-2-one		C19H22O3	InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3	298.377	CC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C	RSDDHGSKLOSQFK-UHFFFAOYSA-N		chebi:37668		lincs	LSM-3904;	;formula	C19H22O3
chebi:94020				4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)methyl]-2-thiazolamine		InChI=1S/C13H10N6S2/c14-12-15-7(5-20-12)6-21-13-17-11-10(18-19-13)8-3-1-2-4-9(8)16-11/h1-5H,6H2,(H2,14,15)(H,16,17,19)	314.391	BCBZNEZCZHDODB-UHFFFAOYSA-N	C13H10N6S2	C1=CC=C2C(=C1)C3=C(N2)N=C(N=N3)SCC4=CSC(=N4)N				lincs	LSM-4612;	;formula	C13H10N6S2
chebi:102285				N-[3-(dimethylamino)propyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]acetamide		427.560	InChI=1S/C20H33N3O5S/c1-15-5-8-17(9-6-15)29(26,27)22-18-10-7-16(28-19(18)14-24)13-20(25)21-11-4-12-23(2)3/h5-6,8-9,16,18-19,22,24H,4,7,10-14H2,1-3H3,(H,21,25)/t16-,18-,19-/m1/s1	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCCCN(C)C	ZAZOOTZCNDNOOW-BHIYHBOVSA-N	C20H33N3O5S				lincs	LSM-13638;	;formula	C20H33N3O5S
chebi:95803				1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		543.615	C30H33N5O5	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@@H](C)CO	InChI=1S/C30H33N5O5/c1-20-17-35(21(2)19-36)29(37)26-14-23(9-8-22-10-12-31-13-11-22)16-32-28(26)40-27(20)18-34(3)30(38)33-24-6-5-7-25(15-24)39-4/h5-7,10-16,20-21,27,36H,17-19H2,1-4H3,(H,33,38)/t20-,21+,27+/m1/s1	IVQXIBZAZBUJJC-BUEREQSYSA-N				lincs	LSM-7182;	;formula	C30H33N5O5
chebi:27832		chebi:19170	chebi:786		17alpha,21-dihydroxypregnenolone		348.47638	[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO	3beta,17,21-trihydroxypregn-5-en-20-one	InChI=1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3,14-17,22-23,25H,4-12H2,1-2H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1	JNHJGXQUDOYJAK-IYRCEVNGSA-N	C21H32O4	17alpha,21-Dihydroxypregnenolone		chebi:36836		cas	1167-48-2;	;beilstein	3218570;	;kegg	C05487;	;formula	C21H32O4
chebi:63037				triammonium citrate		[NH4+].[NH4+].[NH4+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O	triammonium 2-hydroxypropane-1,2,3-tricarboxylate	2-hydroxy-1,2,3-propanetricarboxylic acid, ammonium salt (1:3)	2-Hydroxy-1,2,3-propanetricarboxylic acid triammonium salt	YWYZEGXAUVWDED-UHFFFAOYSA-N	ammonium citrate tribasic	C6H17N3O7	tri(azaniumyl) 2-hydroxypropane-1,2,3-tricarboxylate	Ammonium citrate (3:1)	citric acid triammonium salt	243.21510	InChI=1S/C6H8O7.3H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*1H3				cas	3458-72-8;	;pmid	5044608;	;formula	C6H17N3O7;	;reaxys	3779194
chebi:109164				3-bromo-N-[5-(4-morpholinylsulfonyl)-1,3,4-thiadiazol-2-yl]benzamide		InChI=1S/C13H13BrN4O4S2/c14-10-3-1-2-9(8-10)11(19)15-12-16-17-13(23-12)24(20,21)18-4-6-22-7-5-18/h1-3,8H,4-7H2,(H,15,16,19)	433.303	C1COCCN1S(=O)(=O)C2=NN=C(S2)NC(=O)C3=CC(=CC=C3)Br	C13H13BrN4O4S2	RQUSDTWRBIDVPI-UHFFFAOYSA-N				lincs	LSM-20561;	;formula	C13H13BrN4O4S2
chebi:48405		chebi:47139	chebi:48348		1D-myo-inositol 1,2,3,5,6-pentakisphosphate		O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O	1L-myo-Inositol 1,2,3,4,5-pentakisphosphate	InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4-,5-,6-/m1/s1	myo-Inositol 1,2,3,5,6-pentakisphosphate	C6H17O21P5	1D-myo-Inositol 1,2,3,5,6-pentakisphosphate	(1R,2R,3S,4R,5S,6S)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]	1D-myo-inositol 1,2,3,5,6-pentakis(dihydrogen phosphate)	CTPQAXVNYGZUAJ-UOTPTPDRSA-N	580.05539		chebi:25447		beilstein	10136262	7742492;	;pdbechem	5IP;	;kegg	C04579;	;formula	580.05539	C6H17O21P5
chebi:77539				(23Z,26Z,29Z,32Z)-octatriacontatetraenoic acid		VBYUCGQGILHSOG-DOFZRALJSA-N	38:4(23Z,26Z,29Z,32Z)	556.94530	C38H68O2	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCCCCC(O)=O	InChI=1S/C38H68O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38(39)40/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-37H2,1H3,(H,39,40)/b7-6-,10-9-,13-12-,16-15-	38:4(omega6)	all-cis-octatriaconta-23,26,29,32-tetraenoic acid	38:4n6	(23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoic acid	23Z,26Z,29Z,32Z-octatriacontatetraenoic acid		chebi:36009	chebi:78938		formula	C38H68O2;	;lipid_maps_instance	LMFA01030830
chebi:53692		chebi:4493		sodium amidotrizoate		Sodium diacetyldiaminetriiodobenzoate	Diatrizoic acid sodium salt	histopaque	sodium amidotrizoate	natrii amidotrizoas	MD 50	Urovist Sodium	[Na+].CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I	ZEYOIOAKZLALAP-UHFFFAOYSA-M	sodium 3,5-diacetamido-2,4,6-triiodobenzoate	Vascoray	Hpaque - cysto	Hypaque	Conray 35	Diatrizoate sodium	MD-50	635.89540	3,5-Diacetylamino-2,4,6-trijodbenzosaeure natrium	Amidotrizoate	Monosodium 3,5-diacetamido-2,4,6-triiodobenzoate	InChI=1S/C11H9I3N2O4.Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1	C11H8I3N2NaO4	Sodium Diatrizoate	Hypaque sodium	Diatrizoate sodium salt	Diatriazoate	amidotrizoato sodico	Triombrin	amidotrizoate de sodium	Hypaque Cysto	Triombrine				cas	737-31-5;	;kegg	D01013;	;formula	C11H8I3N2NaO4;	;beilstein	4082984;	;drugbank	DB00271;	;pmid	20966319
chebi:2856				Arvensoside A		C48H78O18	Arvensoside A	MHCDFIFLMYBWIV-PLLMSDPHSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C48H78O18/c1-43(2)14-16-48(42(60)66-40-36(58)34(56)31(53)25(20-50)62-40)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-37(59)38(32(54)26(21-51)63-41)65-39-35(57)33(55)30(52)24(19-49)61-39/h8,23-41,49-59H,9-21H2,1-7H3/t23-,24+,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,45-,46+,47+,48-/m0/s1	943.124				cas	110219-89-1;	;kegg	C08923;	;knapsack	C00003499;	;formula	C48H78O18
chebi:26982				threo-3-methylmalic acid		rel-(2R,3R)-2-hydroxy-3-methylbutanedioic acid	C5H8O5		chebi:25312		beilstein	5731960;	;formula	C5H8O5
chebi:82513				N-Nitrosohydroxyproline		160.12800	ABVBOWJCKJGCJM-DMTCNVIQSA-N	4-Hydroxy-1-nitroso-L-proline	InChI=1S/C5H8N2O4/c8-3-1-4(5(9)10)7(2-3)6-11/h3-4,8H,1-2H2,(H,9,10)/t3-,4+/m1/s1	C5H8N2O4	O[C@@H]1C[C@H](N(C1)N=O)C(O)=O				cas	30310-80-6;	;kegg	C19483;	;formula	C5H8N2O4
chebi:57955				6-O-phosphonato-D-glucono-1,5-lactone(2-)		IJOJIVNDFQSGAB-SQOUGZDYSA-L	[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl phosphate	O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(=O)[C@@H]1O	6-O-phosphonato-D-glucono-1,5-lactone dianion	256.10400	6-phospho-D-glucono-1,5-lactone	C6H9O9P	InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-/m1/s1	[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxotetrahydro-2H-pyran-2-yl]methyl phosphate				formula	C6H9O9P
chebi:28596		chebi:6035	chebi:24906		isoorientin 2''-O-rhamnoside		InChI=1S/C27H30O15/c1-8-19(33)22(36)24(38)27(39-8)42-26-23(37)20(34)16(7-28)41-25(26)18-13(32)6-15-17(21(18)35)12(31)5-14(40-15)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-20,22-30,32-38H,7H2,1H3/t8-,16+,19-,20+,22+,23-,24+,25-,26+,27?/m0/s1	Isoorientin 2''-O-rhamnoside	594.51810	(1S)-1,5-anhydro-2-O-(6-deoxy-L-mannopyranosyl)-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-glucitol	C27H30O16	rhamnosylisoorientin	C[C@@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O	IUYFTHKQEWZTHY-LQQQXCKLSA-N				kegg	C03870;	;formula	C27H30O16;	;lipid_maps_instance	LMPK12110495;	;reaxys	8028926;	;metacyc	CPD-9587;	;knapsack	C00006208;	;pmid	15796587	19040117	1484895	22171285
chebi:117348				N-[(1R,3R,4aS,9aR)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CCC(CC1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	IZLHCVQHHLSMHG-DPQLKAKJSA-N	InChI=1S/C25H34N2O5/c28-14-22-25-20(12-18(31-22)13-24(30)26-16-4-2-1-3-5-16)19-11-17(8-9-21(19)32-25)27-23(29)10-15-6-7-15/h8-9,11,15-16,18,20,22,25,28H,1-7,10,12-14H2,(H,26,30)(H,27,29)/t18-,20+,22-,25-/m1/s1	C25H34N2O5	442.549				lincs	LSM-28797;	;formula	C25H34N2O5
chebi:58692				(R)-2-benzylsuccinate		(2R)-2-benzylbutanedioate	[O-]C(=O)C[C@@H](Cc1ccccc1)C([O-])=O	206.19470	GTOFKXZQQDSVFH-SECBINFHSA-L	(R)-2-benzylsuccinate	InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2/t9-/m1/s1	C11H10O4		chebi:28965		formula	C11H10O4
chebi:39098				pyrethrins		Pyrethrum	pyrethrins		chebi:50351		cas	8003-34-7;	;kegg	C14941;	;formula	
chebi:109582				7-chloro-3-[2-(1-cyclohexenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one		C1CCC(=CC1)CCN2C(=O)C3=C(C=C(C=C3)Cl)NC2=S	HQOPYEXMXURNHR-UHFFFAOYSA-N	InChI=1S/C16H17ClN2OS/c17-12-6-7-13-14(10-12)18-16(21)19(15(13)20)9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H,18,21)	C16H17ClN2OS	320.839				lincs	LSM-21010;	;formula	C16H17ClN2OS
chebi:57306				protoporphyrin(2-)		560.64230	KSFOVUSSGSKXFI-UJJXFSCMSA-L	Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O	C34H32N4O4	7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoate	protoporphyrin IX	InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-				beilstein	9313467	3897489;	;metacyc	PROTOPORPHYRIN_IX;	;formula	C34H32N4O4
chebi:128990				(6S,7R,8R)-8-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-7-[4-(3-phenylprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C28H30N2O4	458.550	OTPKLDQQMJMGEP-CMTIAEDTSA-N	InChI=1S/C28H30N2O4/c31-19-25-27(22-11-9-21(10-12-22)8-4-7-20-5-2-1-3-6-20)24-17-29(18-26(32)30(24)25)28(33)23-13-15-34-16-14-23/h1-3,5-6,9-12,23-25,27,31H,7,13-19H2/t24-,25+,27-/m1/s1	C1COCCC1C(=O)N2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5=CC=CC=C5				lincs	LSM-40542;	;formula	C28H30N2O4
chebi:62812				heme d trans-diol		Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC(O)=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@](O)(CCC(O)=O)[C@]3(C)O	650.50200	C34H34FeN4O6	{3,3'-[(2RS,3RS)-7,12-diethenyl-2,3-dihydroxy-3,8,13,17-tetramethyl-2,3-dihydroporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(2-)}iron	GFRHEDKPMCXPFU-YDXXJHAFSA-L	ferroheme d trans-diol	haem d trans-diol	InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(44,12-11-32(41)42)33(6,43)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,43-44H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/t33-,34-;/m1./s1		chebi:35692	chebi:26878		pmid	8621527;	;formula	C34H34FeN4O6
chebi:63635				valganciclovir		InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1	354.36170	2-[(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methoxy]-3-hydroxypropyl L-valinate	valganciclovir	C14H22N6O5	CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)nc2=O	WPVFJKSGQUFQAP-GKAPJAKFSA-N		chebi:35855		wikipedia	Valganciclovir;	;kegg	D02495;	;formula	C14H22N6O5;	;cas	175865-60-8;	;drugbank	DB01610;	;reaxys	14503833
chebi:83149				(25S)-3alpha-hydroxy-5alpha-cholest-7-en-26-oic acid		WWAMLGNSINNDPI-NDGCQPAQSA-N	dafa#3	C27H44O3	(3R,25S)-3-hydroxy-cholest-7-en-26-oic acid	hyda#1	(3alpha,5alpha,25S)-3-hydroxycholest-7-en-26-oic acid	(+)-3alpha-hydroxy-(5alpha,25S)-3-oxocholest-7-en-26-oic acid	3alpha-OH-Delta7()-dafachronic acid	(25S)-3alpha-hydroxy-5alpha-cholest-7-en-26-oic acid	(+)-(25S)-3alpha-hydroxy-5alpha-cholest-7-en-26-oic acid	C[C@H](CCC[C@H](C)C(O)=O)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	(3alpha,5alpha,25S)-3-hydroxy-7-cholestenoic acid	416.63650	InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,17-20,22-24,28H,5-8,10-16H2,1-4H3,(H,29,30)/t17-,18+,19+,20-,22-,23+,24+,26+,27-/m1/s1		chebi:36835	chebi:25384		pmid	24453122	24411940;	;formula	C27H44O3
chebi:112594				N-(2-aminophenyl)-4-[[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl-methylamino]methyl]benzamide		InChI=1S/C30H41N7O4/c1-21-16-36(22(2)19-38)29(39)9-6-14-37-25(15-32-34-37)20-41-28(21)18-35(3)17-23-10-12-24(13-11-23)30(40)33-27-8-5-4-7-26(27)31/h4-5,7-8,10-13,15,21-22,28,38H,6,9,14,16-20,31H2,1-3H3,(H,33,40)/t21-,22+,28+/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@H](C)CO	C30H41N7O4	DAHNEQAICFEUKA-PFPZSTESSA-N	563.692		chebi:22702		lincs	LSM-24004;	;formula	C30H41N7O4
chebi:36306				icosa-5,8,11,14-tetraenoic acid		icosa-5,8,11,14-tetraenoic acid	InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)	5,8,11,14-icosatetraenoic acids	5,8,11,14-eicosatetraenoic acid	eicosa-5,8,11,14-tetraenoic acid	C20:4, n-6,9,12,15	5,8,11,14-20:4	[H]C(CCCC(O)=O)=CCC([H])=CCC([H])=CCC([H])=CCCCCC	C20H32O2	304.46688	eicosa-5,8,11,14-tetraenoic acids	YZXBAPSDXZZRGB-UHFFFAOYSA-N	icosa-5,8,11,14-tetraenoic acids	5,8,11,14-icosatetraenoic acid	5,8,11,14-eicosatetraenoic acids		chebi:36033		lincs	LSM-6527;	;formula	C20H32O2
chebi:113152				4-[(2,4-dimethoxyanilino)methylidene]-2-(6-methyl-2-pyridinyl)isoquinoline-1,3-dione		C24H21N3O4	CC1=NC(=CC=C1)N2C(=O)C3=CC=CC=C3C(=CNC4=C(C=C(C=C4)OC)OC)C2=O	InChI=1S/C24H21N3O4/c1-15-7-6-10-22(26-15)27-23(28)18-9-5-4-8-17(18)19(24(27)29)14-25-20-12-11-16(30-2)13-21(20)31-3/h4-14,25H,1-3H3	415.442	BBEMKVFAEGRKLG-UHFFFAOYSA-N				lincs	LSM-24563;	;formula	C24H21N3O4
chebi:64603				diadenosyl polyphosphate		diadenosyl polyphosphates	diadenosine polyphosphates		chebi:47885		
chebi:3012				benazepril hydrochloride		Tensanil	benazepril HCl	Cibace	Lotensin	C24H29ClN2O5	Cibacene	benazepril monohydrochloride	460.951	C1C=2C(N(C([C@](C1)(N[C@H](C(=O)OCC)CCC3=CC=CC=C3)[H])=O)CC(O)=O)=CC=CC2.Cl	Briem	Cibacen	Zinadril	InChI=1S/C24H28N2O5.ClH/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28;/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28);1H/t19-,20-;/m0./s1	VPSRQEHTHIMDQM-FKLPMGAJSA-N	[(3S)-3-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid hydrochloride	Labopol				kegg	C07701	D00620;	;formula	C24H29ClN2O5;	;cas	86541-74-4;	;drugbank	DB00542;	;reaxys	4286047;	;pmid	2264573	22469039	2853611	26228576	17984588
chebi:23997				ethyl 3-hydroxyhexanoate		CCCC(O)CC(=O)OCC	160.21080	InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3	ethyl 3-hydroxyhexanoate	C8H16O3	LYRIITRHDCNUHV-UHFFFAOYSA-N		chebi:78206		cas	2305-25-1;	;reaxys	1756736;	;formula	C8H16O3
chebi:37440				3-oxoadipic acid		beta-Oxoadipic acid	beta-Ketoadipic acid	InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)	OC(=O)CCC(=O)CC(O)=O	RTGHRDFWYQHVFW-UHFFFAOYSA-N	3-oxohexanedioic acid	3-Oxoadipic acid	160.12472	3-Keto-adipate	C6H8O5		chebi:36145		beilstein	1775833;	;kegg	C00846;	;hmdb	HMDB00398;	;formula	C6H8O5;	;lipid_maps_instance	LMFA01170096;	;cas	689-31-6;	;pmid	3220884	15421941	18933507	13211620;	;reaxys	1775833
chebi:68211				Gemmacolide I, (rel)-		641.10300	InChI=1S/C31H41ClO12/c1-14(2)11-23(36)43-22-12-21(41-18(6)34)29(8)20(40-17(5)33)10-9-15(3)24(32)26-31(38,16(4)28(37)44-26)27(42-19(7)35)25(29)30(22)13-39-30/h9-10,14,16,20-22,24-27,38H,3,11-13H2,1-2,4-8H3/b10-9+/t16-,20-,21-,22+,24-,25+,26-,27-,29-,30+,31-/m0/s1	[H][C@@]12OC(=O)[C@H](C)[C@@]1(O)[C@@H](OC(C)=O)[C@]1([H])[C@](C)([C@H](C[C@@H](OC(=O)CC(C)C)[C@]11CO1)OC(C)=O)[C@@H](OC(C)=O)\\C=C\\C(=C)[C@@H]2Cl	WFEBCPFMBDVKOY-FJMVWVHASA-N	C31H41ClO12		chebi:35748		pmid	21721519;	;formula	C31H41ClO12
chebi:17817		chebi:20862	chebi:13261	chebi:3263		CDP-4-dehydro-3,6-dideoxy-D-glucose		cytidine 5'-[3-(3,6-dideoxy-D-erythro-hexopyranosyl-4-ulose) dihydrogen diphosphate]	DATWFRMXXZBEPM-DJVIQRSOSA-N	C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)CC1=O	531.30246	InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,8-,9-,11-,12-,13-,14?/m1/s1	C15H23N3O14P2				formula	C15H23N3O14P2
chebi:100575				LSM-11949		HTGRXZBGTMWDTQ-BALWLHIASA-N	InChI=1S/C30H33FN2O4/c1-20-16-33(21(2)18-34)30(36)27-11-7-6-10-26(27)25-9-5-4-8-23(25)19-37-28(20)17-32(3)29(35)22-12-14-24(31)15-13-22/h4-15,20-21,28,34H,16-19H2,1-3H3/t20-,21+,28+/m0/s1	504.594	C30H33FN2O4	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@H](C)CO				lincs	LSM-11949;	;formula	C30H33FN2O4
chebi:130884				(6S,7R,8R)-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)C3=NC=CN=C3)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F	432.448	InChI=1S/C24H21FN4O3/c25-18-3-1-2-17(10-18)15-4-6-16(7-5-15)23-20-12-28(13-22(31)29(20)21(23)14-30)24(32)19-11-26-8-9-27-19/h1-11,20-21,23,30H,12-14H2/t20-,21+,23-/m1/s1	RBGWWDWZZPGPAM-FUPPJEDESA-N	C24H21FN4O3				lincs	LSM-42433;	;formula	C24H21FN4O3
chebi:99502				2-[(2S,4aS,12aR)-8-[[(4-chloroanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=C(C=C4)Cl)CC(=O)NCCN5CCCCC5	C30H38ClN5O5	XIGYLWQKLZSYNZ-RMDSEJHCSA-N	InChI=1S/C30H38ClN5O5/c1-35-25-11-10-23(18-28(37)32-13-16-36-14-3-2-4-15-36)41-27(25)19-40-26-12-9-22(17-24(26)29(35)38)34-30(39)33-21-7-5-20(31)6-8-21/h5-9,12,17,23,25,27H,2-4,10-11,13-16,18-19H2,1H3,(H,32,37)(H2,33,34,39)/t23-,25-,27-/m0/s1	584.107				lincs	LSM-10881;	;formula	C30H38ClN5O5
chebi:17464		chebi:21297	chebi:13106	chebi:6221		L-galactono-1,4-lactone		L-galactono-1,4-lactone	InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m0/s1	SXZYCXMUPBBULW-NEEWWZBLSA-N	C6H10O6	178.14000	[H][C@@]1(OC(=O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	L-Galactono-1,4-lactone	(3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one		chebi:24150		kegg	C01115;	;formula	C6H10O6;	;cas	1668-08-2;	;reaxys	83005;	;pmid	11005203;	;knapsack	C00007388;	;metacyc	CPD-330
chebi:63170				N-succinyl-Leu-Tyr-7-amido-4-methylcoumarin		N-(3-carboxy-1-oxopropyl)-L-leucyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-L-tyrosinamide	CC(C)C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1	Suc-LY-AMC	RIYLNECMTVNMSO-GOTSBHOMSA-N	N-(3-carboxypropanoyl)-L-leucyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-tyrosinamide	C29H33N3O8	Succinyl-leucyl-tyrosyl-4-methyl-7-coumarylamide	Suc-Leu-Tyr-AMC	Suc-leu-tyr-nhmec	Suc-Leu-Tyr-MCA	551.58760	InChI=1S/C29H33N3O8/c1-16(2)12-22(31-25(34)10-11-26(35)36)29(39)32-23(14-18-4-7-20(33)8-5-18)28(38)30-19-6-9-21-17(3)13-27(37)40-24(21)15-19/h4-9,13,15-16,22-23,33H,10-12,14H2,1-3H3,(H,30,38)(H,31,34)(H,32,39)(H,35,36)/t22-,23-/m0/s1				cas	94367-20-1;	;pmid	2653860	2644253	6092335;	;formula	C29H33N3O8
chebi:98791				3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S,3S)-3-methoxy-2-methyl-4-[methyl(4-oxanylmethyl)amino]butyl]urea		C23H38FN3O4	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)CC2CCOCC2)OC	IUSZJOKEOVUDOA-NJNPRVFISA-N	InChI=1S/C23H38FN3O4/c1-17(22(30-4)15-26(3)14-19-9-11-31-12-10-19)13-27(18(2)16-28)23(29)25-21-7-5-20(24)6-8-21/h5-8,17-19,22,28H,9-16H2,1-4H3,(H,25,29)/t17-,18+,22+/m0/s1	439.565				lincs	LSM-10170;	;formula	C23H38FN3O4
chebi:126106				[(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1'-ethylsulfonyl-7-methoxy-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		InChI=1S/C25H29N3O6S/c1-3-35(30,31)28-13-25(14-28)12-27(10-16-4-7-21-22(8-16)34-15-33-21)20(11-29)24-23(25)18-6-5-17(32-2)9-19(18)26-24/h4-9,20,26,29H,3,10-15H2,1-2H3/t20-/m0/s1	FTLTXKHDMSAZSH-FQEVSTJZSA-N	C25H29N3O6S	499.581	CCS(=O)(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC6=C(C=C5)OCO6				lincs	LSM-37673;	;formula	C25H29N3O6S
chebi:132996				(E,E)-bilirubin		C33H36N4O6	BPYKTIZUTYGOLE-BMNRKXRESA-N	584.663	InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13+,27-14+	C=1(\\C=C/2\\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(=O)O)CC=3NC(\\C=C/4\\NC(C(=C4C)C=C)=O)=C(C3CCC(=O)O)C		chebi:35692		reaxys	635396;	;formula	C33H36N4O6
chebi:110855				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		579.754	InChI=1S/C28H45N5O6S/c1-20-15-33(21(2)18-34)28(35)24-14-23(30(4)5)11-12-25(24)39-22(3)10-8-9-13-38-26(20)16-32(7)40(36,37)27-17-31(6)19-29-27/h11-12,14,17,19-22,26,34H,8-10,13,15-16,18H2,1-7H3/t20-,21+,22+,26+/m1/s1	UJYZNBPSVBHVBP-QILISPFLSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C	C28H45N5O6S		chebi:24995		lincs	LSM-22299;	;formula	C28H45N5O6S
chebi:107917				5-methoxy-4-[(2-methoxyphenyl)thio]-2-phenylpyrimidine		C18H16N2O2S	InChI=1S/C18H16N2O2S/c1-21-14-10-6-7-11-16(14)23-18-15(22-2)12-19-17(20-18)13-8-4-3-5-9-13/h3-12H,1-2H3	324.399	VDPSZTZMXHJHPN-UHFFFAOYSA-N	COC1=CC=CC=C1SC2=NC(=NC=C2OC)C3=CC=CC=C3		chebi:35683		lincs	LSM-19294;	;formula	C18H16N2O2S
chebi:17084		chebi:1160		2-hydroxyglutaric acid		148.11402	alpha-hydroxyglutaric acid	C5H8O5	InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)	2-hydroxypentanedioic acid	2-hydroxyglutaric acid	HWXBTNAVRSUOJR-UHFFFAOYSA-N	OC(CCC(O)=O)C(O)=O		chebi:50263		wikipedia	Alpha-Hydroxyglutaric_acid;	;cas	2889-31-8;	;kegg	C02630;	;formula	C5H8O5;	;beilstein	1723805;	;pmid	17439666;	;metacyc	2-HYDROXYGLUTARIC_ACID;	;reaxys	1723805
chebi:65589				caseanigrescen B		[H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](O)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O	FACSSBRLFWVHQA-OISZFCHFSA-N	(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-bis(acetyloxy)-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl butanoate	520.61180	C28H40O9	InChI=1S/C28H40O9/c1-8-10-22(31)36-19-13-20-25(34-17(5)29)37-26(35-18(6)30)28(20)21(14-19)27(7,12-11-15(3)9-2)16(4)23(32)24(28)33/h9,13,16,19,21,23-26,32-33H,2-3,8,10-12,14H2,1,4-7H3/t16-,19+,21+,23-,24+,25+,26-,27-,28-/m1/s1		chebi:35681	chebi:50477	chebi:47622	chebi:37407		pmid	17315961;	;formula	C28H40O9;	;reaxys	11042049
chebi:74631				cysteamine S-phosphate(2-)		RZPNFYXFSHGGBE-UHFFFAOYSA-M	InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)/p-1	phosphorothioic acid, S-(2-aminoethyl) ester	C2H7NO3PS	156.12100	2-aminoethanethiol dihydrogen phosphate (ester)	[NH3+]CCSP([O-])([O-])=O	phosphocysteamine	S-(2-azaniumylethyl) phosphorothioate	cystaphos	cysteamine S-phosphate				metacyc	CPD-3721;	;formula	C2H7NO3PS
chebi:86523				ceramide phosphoethanolamine (35:2)		C37H73N2O6P	672.5206	PE-Cer(35:2)	NCCOP(O)(=O)OC[C@H](NC([*])=O)[C@H](O)[*]		chebi:73204		pmid	25502724;	;formula	C37H73N2O6P
chebi:76163				isoxicam		isoxicam	InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)	C14H13N3O5S	4-hydroxy-2-methyl-N-(5-methyl-3-isoxazolyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide	Maxicam	4-hydroxy-3-(5-methyl-3-isoxazolylcarbamoyl)-2-methyl-2H-1,2-benzothiazine 1,1-dioxide	W 8495	CN1C(C(=O)Nc2cc(C)on2)=C(O)c2ccccc2S1(=O)=O	YYUAYBYLJSNDCX-UHFFFAOYSA-N	BRN 0577221	N-(5-methyl-3-isoxazolyl)-4-hydroxy-2-methyl-2H-1,2-benzthiazine-3-carboxamide 1,1-dioxide	335.33500	isoxicamum	UNII-8XU734C4NG	4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide	isoxicamo	EINECS 252-084-5		chebi:29347		kegg	D04639;	;formula	C14H13N3O5S;	;cas	34552-84-6;	;patent	US3787324	DE2208351;	;pmid	3620277	3904438	1499594	2575504	3620270	3620275	6391795	3436154	24061247	3904436	3557542	2618088	1236641;	;reaxys	577221
chebi:105211				methyl 4-[1-(furan-2-ylmethyl)-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-2-yl]benzoate		COC1=CC=C(C=C1)C(=O)C2C(N(C(=O)C2=O)CC3=CC=CO3)C4=CC=C(C=C4)C(=O)OC	447.438	InChI=1S/C25H21NO7/c1-31-18-11-9-16(10-12-18)22(27)20-21(15-5-7-17(8-6-15)25(30)32-2)26(24(29)23(20)28)14-19-4-3-13-33-19/h3-13,20-21H,14H2,1-2H3	YDXVOOHFHOQPKZ-UHFFFAOYSA-N	C25H21NO7		chebi:76224		lincs	LSM-16574;	;formula	C25H21NO7
chebi:69474				2,6,7-trihydroxy-3-methylnaphthalene-1,4-dione		2,6,7-trihydroxy-3-methylnaphthalene-1,4-dione	C11H8O5	InChI=1S/C11H8O5/c1-4-9(14)5-2-7(12)8(13)3-6(5)11(16)10(4)15/h2-3,12-13,15H,1H3	220.17820	NFPCJUXQJHJTIF-UHFFFAOYSA-N	CC1=C(O)C(=O)c2cc(O)c(O)cc2C1=O		chebi:132157		chemspider	26617211;	;reaxys	21878449;	;formula	C11H8O5;	;pmid	21879714
chebi:6717				mefenamic acid		INF-3355	CN 35355	241.28510	InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)	2-[(2,3-dimethylphenyl)amino]benzoic acid	Cc1cccc(Nc2ccccc2C(O)=O)c1C	INF 3355	CN-35355	C15H15NO2	acide mefenamique	Mefenaminsaeure	acidum mefenamicum	CI-473	mefenamic acid	acido mefenamico	N-(2,3-xylyl)-2-aminobenzoic acid	Ponstel	HYYBABOKPJLUIN-UHFFFAOYSA-N	N-2,3-xylylanthranilic acid		chebi:22495		wikipedia	Mefenamic_acid;	;cas	61-68-7;	;pdbechem	ID8;	;kegg	D00151	C02168;	;hmdb	HMDB14922;	;formula	C15H15NO2;	;drugbank	DB00784;	;lincs	LSM-4085;	;patent	US3138636	BE605302;	;pmid	14001132	2684858	6155061	425903	23656341	4916242	577447	22369458	17330662	3304401	23494912	4212650	5286553	22275128	23402341;	;reaxys	2216243
chebi:121594				1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(1,3-benzothiazol-2-ylthio)methyl]-4-triazolecarboxylic acid methyl ester		389.415	InChI=1S/C14H11N7O3S2/c1-23-13(22)10-8(21(20-17-10)12-11(15)18-24-19-12)6-25-14-16-7-4-2-3-5-9(7)26-14/h2-5H,6H2,1H3,(H2,15,18)	COC(=O)C1=C(N(N=N1)C2=NON=C2N)CSC3=NC4=CC=CC=C4S3	ZKGKCBNHBDJDRP-UHFFFAOYSA-N	C14H11N7O3S2				lincs	LSM-33037;	;formula	C14H11N7O3S2
chebi:123715				N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		595.793	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h14-15,17,21-24,28,31,34H,6-13,16,18-20H2,1-5H3/t21-,22+,23+,28-/m0/s1	BJJOMMAJAORXGV-FPZRTEDSSA-N	C30H49N3O7S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3		chebi:24995		lincs	LSM-35157;	;formula	C30H49N3O7S
chebi:50862				azinomycin B		InChI=1S/C31H33N3O11/c1-14-7-6-8-18-19(14)9-17(42-5)10-20(18)30(41)45-27(31(4)13-43-31)29(40)33-23(28(39)32-21(12-35)15(2)36)24-26(44-16(3)37)25(38)22-11-34(22)24/h6-10,12,22,25-27,35,38H,11,13H2,1-5H3,(H,32,39)(H,33,40)/b21-12-,24-23+/t22-,25+,26+,27+,31-,34-/m0/s1	(1S)-2-{[(1E)-1-[(3R,4R,5S)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hex-2-ylidene]-2-{[(1Z)-1-(hydroxymethylidene)-2-oxopropyl]amino}-2-oxoethyl]amino}-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl 3-methoxy-5-methylnaphthalene-1-carboxylate	[H][C@@]12C[N@@]1\\C([C@@H](OC(C)=O)[C@@H]2O)=C(\\NC(=O)[C@@H](OC(=O)c1cc(OC)cc2c(C)cccc12)[C@]1(C)CO1)C(=O)N\\C(=C/O)C(C)=O	623.60734	C31H33N3O11	QIKVYJOCQXXRSJ-BHUJXPEISA-N				beilstein	9537192;	;formula	C31H33N3O11
chebi:114141				2-cyclopropyl-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		490.657	InChI=1S/C26H38N2O5S/c1-18(2)7-6-8-21-11-12-25-23(13-21)33-24(16-27(5)26(30)14-22-9-10-22)19(3)15-28(20(4)17-29)34(25,31)32/h11-13,18-20,22,24,29H,7,9-10,14-17H2,1-5H3/t19-,20+,24-/m1/s1	C26H38N2O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)CC3CC3)[C@@H](C)CO	RFSJWOMDBGLSJS-JXALWOEJSA-N		chebi:35618		lincs	LSM-25572;	;formula	C26H38N2O5S
chebi:85739				triacylglycerol 53:2		TAG(53:2)	C56H104O6	[*]C(=O)OCC(COC([*])=O)OC([*])=O	TG(53:2)	873.4214		chebi:17855		formula	C56H104O6
chebi:66120				jerantinine B		InChI=1S/C22H26N2O5/c1-4-21-9-11(19(26)28-3)17-22(5-6-24(20(21)22)10-16-18(21)29-16)12-7-14(25)15(27-2)8-13(12)23-17/h7-8,16,18,20,23,25H,4-6,9-10H2,1-3H3/t16-,18-,20-,21+,22-/m0/s1	[H][C@]12CN3CC[C@@]45C(Nc6cc(OC)c(O)cc46)=C(C[C@](CC)([C@@]1([H])O2)[C@]35[H])C(=O)OC	methyl (5alpha,6alpha,7alpha,12beta,19alpha)-15-hydroxy-16-methoxy-2,3-didehydro-6,7-epoxyaspidospermidine-3-carboxylate	398.45220	10-hydroxy-11-methoxytabersonine alpha-epoxide	C22H26N2O5	BECBFSXLBJGONE-DIMUUIPOSA-N		chebi:35618	chebi:38481	chebi:25248	chebi:32955		reaxys	19172524;	;formula	C22H26N2O5;	;pmid	18778099
chebi:68201				Cytochalasin E		[H][C@@]12O[C@]1(C)[C@@H](C)[C@@]1([H])[C@H](Cc3ccccc3)NC(=O)[C@]11OC(=O)O\\C=C\\[C@@](C)(O)C(=O)[C@@H](C)C\\C=C\\[C@@H]21	6,7-Epoxy-10-phenyl-5,6,16,18-tetramethyl-21,23-dioxa-(13)cytochalas-13,19-diene-17,22-dione	495.56410	LAJXCUNOQSHRJO-ZYGJITOWSA-N	InChI=1S/C28H33NO7/c1-16-9-8-12-19-23-27(4,35-23)17(2)21-20(15-18-10-6-5-7-11-18)29-24(31)28(19,21)36-25(32)34-14-13-26(3,33)22(16)30/h5-8,10-14,16-17,19-21,23,33H,9,15H2,1-4H3,(H,29,31)/b12-8+,14-13+/t16-,17-,19-,20-,21-,23-,26+,27+,28+/m0/s1	C28H33NO7				cas	36011-19-5;	;pmid	21718054;	;formula	C28H33NO7
chebi:50577				(S)-3-hydroxyoctadecanoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyoctadecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C39H70N7O18P3S	(S)-3-hydroxystearoyl-CoA	CCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	WZMAIEGYXCOYSH-SFKGBVSGSA-N	InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27-,28+,32+,33+,34-,38+/m0/s1	1049.99676		chebi:50583		formula	C39H70N7O18P3S
chebi:51944				DY-615		C32H38N2O6S	[H]C(=C([H])c1cc([o+]c2cc(N)ccc12)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O	2-[3-(7-amino-2-tert-butylchromenium-4-yl)prop-2-en-1-ylidene]-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate	578.72000	2-[3-(7-amino-2-tert-butyl-4H-chromen-4-ylidene)prop-1-en-1-yl]-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate	InChI=1S/C32H38N2O6S/c1-31(2,3)29-18-21(24-15-13-22(33)19-27(24)40-29)10-9-11-28-32(4,5)25-20-23(41(37,38)39)14-16-26(25)34(28)17-8-6-7-12-30(35)36/h9-11,13-16,18-20H,6-8,12,17,33H2,1-5H3,(H-,35,36,37,38,39)	YEDORPQPNSDCLJ-UHFFFAOYSA-N				formula	C32H38N2O6S
chebi:116040				N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		YTFMHZRWJRHUBM-PNLZDCPESA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C	C24H37N3O5	InChI=1S/C24H37N3O5/c1-16-13-26(3)17(2)15-32-21-7-6-19(25-23(28)18-8-10-31-11-9-18)12-20(21)24(29)27(4)14-22(16)30-5/h6-7,12,16-18,22H,8-11,13-15H2,1-5H3,(H,25,28)/t16-,17-,22+/m0/s1	447.569		chebi:24995		lincs	LSM-27496;	;formula	C24H37N3O5
chebi:52101				lissamine rhodamine		Kiton Rhodamine B	C29H33N2NaO7S2	C.I. 45100	Acid Red 52	XJENLUNLXRJLEZ-UHFFFAOYSA-M	Acid Rhodamine B	608.70100	Sulforhodamine B	Xylene Red B	Amido Rhodamine B	[Na+].CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C	lissamine rhodamine B	InChI=1S/C29H34N2O7S2.Na/c1-7-30(8-2)24-16-26-22(13-18(24)5)29(21-12-11-20(39(32,33)34)15-28(21)40(35,36)37)23-14-19(6)25(17-27(23)38-26)31(9-3)10-4;/h11-17H,7-10H2,1-6H3,(H-,32,33,34,35,36,37);/q;+1/p-1	Food Red 106	Acid Red XB	sodium 4-[3,6-bis(diethylamino)-2,7-dimethylxanthenium-9-yl]benzene-1,3-disulfonate				cas	3520-42-1;	;pmid	15117968	16150799;	;formula	C29H33N2NaO7S2
chebi:71950				tyrocidine D		[H][C@@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@]2([H])CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC1=O)C(C)C	MSPVTUIBMQIOJP-ZFQMPNKVSA-N	cyclo(L-asparaginyl-L-glutaminyl-L-tryptophyl-L-valyl-L-ornithyl-L-leucyl-D-phenylalanyl-L-prolyl-L-tryptophyl-D-tryptophyl)	C72H90N16O12	InChI=1S/C72H90N16O12/c1-39(2)30-53-65(93)86-58(31-41-16-6-5-7-17-41)72(100)88-29-15-25-59(88)70(98)85-55(33-43-37-77-49-22-12-9-19-46(43)49)67(95)83-54(32-42-36-76-48-21-11-8-18-45(42)48)66(94)84-57(35-61(75)90)68(96)79-52(26-27-60(74)89)64(92)82-56(34-44-38-78-50-23-13-10-20-47(44)50)69(97)87-62(40(3)4)71(99)80-51(24-14-28-73)63(91)81-53/h5-13,16-23,36-40,51-59,62,76-78H,14-15,24-35,73H2,1-4H3,(H2,74,89)(H2,75,90)(H,79,96)(H,80,99)(H,81,91)(H,82,92)(H,83,95)(H,84,94)(H,85,98)(H,86,93)(H,87,97)/t51-,52-,53-,54+,55-,56-,57-,58+,59-,62-/m0/s1	cyclo-(D-Phe-Pro-Trp-D-Trp-Asn-Gln-Trp-Val-Orn-Leu)	1371.58500		chebi:25903	chebi:24613		formula	C72H90N16O12
chebi:69330				(1S,2R,5R,6S,7R,8S,10R)-6-acetoxy-2-methoxy-4-oxopseudoguai-11(13)-en-12,8-olide		InChI=1S/C18H24O6/c1-8-6-11-14(9(2)17(21)24-11)16(23-10(3)19)18(4)13(20)7-12(22-5)15(8)18/h8,11-12,14-16H,2,6-7H2,1,3-5H3/t8-,11+,12-,14-,15-,16+,18-/m1/s1	(3aR,4S,4aR,7R,7aS,8R,9aS)-7-methoxy-4a,8-dimethyl-3-methylidene-2,5-dioxododecahydroazuleno[6,5-b]furan-4-yl acetate	CO[C@@H]1CC(=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)C(=C)[C@H]1[C@@H]2OC(C)=O	336.37960	IVGBVLQEASLHGO-REDUYKFESA-N	C18H24O6		chebi:76704	chebi:37581	chebi:25698	chebi:47622	chebi:3992		reaxys	21902560;	;formula	C18H24O6;	;pmid	21894898
chebi:65483				benzastatin C		AHGKSZXKDPGMQU-IEBWSBKVSA-N	InChI=1S/C19H27ClN2O2/c1-12(2)13(3)7-8-19(11-24-4)17(20)10-15-9-14(18(21)23)5-6-16(15)22-19/h5-6,9,17,22H,7-8,10-11H2,1-4H3,(H2,21,23)/t17-,19-/m1/s1	COC[C@@]1(CCC(C)=C(C)C)Nc2ccc(cc2C[C@H]1Cl)C(N)=O	350.88300	C19H27ClN2O2	(2R,3R)-3-chloro-2-(3,4-dimethylpent-3-en-1-yl)-2-(methoxymethyl)-1,2,3,4-tetrahydroquinoline-6-carboxamide		chebi:25698	chebi:22702		pmid	8609080	17409523	8609081;	;formula	C19H27ClN2O2;	;reaxys	7467320
chebi:87394				chrome violet CG		[Na+].[Na+].[Na+].Oc1ccc(cc1C([O-])=O)C(=C1C=CC(=O)C(=C1)C([O-])=O)c1ccc(O)c(c1)C([O-])=O	trisodium 3,3'-[(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoate)	C.I. Mordant Violet 39	C22H11Na3O9	mordant violet 39	trisodium aurintricarboxylate	C.I. Mordant Violet 39, trisodium salt	Trisodium 5,5'-(3-carboxylato-4-oxocyclohexa-2,5-dienylidenemethylene)di(salicylate)	InChI=1S/C22H14O9.3Na/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31;;;/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31);;;/q;3*+1/p-3	XWOVYFGIWQEHHR-UHFFFAOYSA-K	C.I. 43810	Aurintricarboxylic acid trisodium salt	488.28660				cas	13186-45-3;	;reaxys	10230203;	;formula	C22H11Na3O9
chebi:99444				(2R,3R,3aS,9bS)-7-(1-cyclopentenyl)-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-N-(2-pyridin-4-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CS(=O)(=O)N1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CCCC4)[C@H]([C@@H]1C(=O)NCCC5=CC=NC=C5)CO	498.597	C25H30N4O5S	BCVWPOWNMNUOMW-YXPKMTABSA-N	InChI=1S/C25H30N4O5S/c1-35(33,34)29-22-19(14-28-21(22)7-6-18(25(28)32)17-4-2-3-5-17)20(15-30)23(29)24(31)27-13-10-16-8-11-26-12-9-16/h4,6-9,11-12,19-20,22-23,30H,2-3,5,10,13-15H2,1H3,(H,27,31)/t19-,20-,22+,23-/m1/s1		chebi:22475		lincs	LSM-10823;	;formula	C25H30N4O5S
chebi:61143				(E)-2-methylpropanal oxime		(E)-2-methylpropanal oxime	(E)-2-methylpropionaldehyde oxime	(E)-isobutyraldehyde oxime	87.12040	SYJPAKDNFZLSMV-HWKANZROSA-N	Isobutanal oxime	InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3+	C4H9NO	(1E)-N-hydroxy-2-methylpropan-1-imine	(E)-isobutyraldoxime	[H]\\C(C(C)C)=N/O	Isobutyraldehyde oxime	(E)-2-methylpropionaldoxime	isobutyraldehyde (E)-oxime		chebi:17502		cas	151-00-8;	;kegg	C03219;	;reaxys	1209326;	;formula	C4H9NO
chebi:36619				9aH-quinolizine		C1=CC2C=CC=CN2C=C1	C9H9N	InChI=1S/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-9H	9aH-quinolizine	131.17450	JKOSGWKYFINVGX-UHFFFAOYSA-N		chebi:36620		formula	C9H9N
chebi:79676				3alpha-Ethynyl-3-hydroxy-5alpha-androstan-17-one		314.46170	InChI=1S/C21H30O2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)19/h1,14-17,23H,5-13H2,2-3H3/t14-,15-,16-,17-,19-,20-,21-/m0/s1	C21H30O2	QDYCOIXEXYKTPX-DGWDJNBYSA-N	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@](O)(CC[C@]34C)C#C)[C@@H]1CCC2=O				kegg	C15158;	;formula	C21H30O2
chebi:64404				8-(6-aminohexylamino)-2'-O-methyl 3',5'-cyclic AMP		8-(6-aminohexylamino)-2'-O-methyladenosine-3,5-cyclic monophosphate	8-(6-aminohexylamino)-2'-O-methyladenosine 3',5'-cyclic monophosphate	8-(6-aminohexylamino)-2'-O-methyladenosine-3',5'-cyclic monophosphate	8-(6-aminohexylamino)-2'-O-methyladenosine 3',5'-(cyclic)phosphate	CO[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1c(NCCCCCCN)nc2c(N)ncnc12	8-(6-aminohexylamino)-2'-O-methyladenosine 3',5'-(hydrogen phosphate)	8-AHA-cAmMP	C17H28N7O6P	KIXFFOGWSPWLJN-XNIJJKJLSA-N	457.42130	InChI=1S/C17H28N7O6P/c1-27-13-12-10(8-28-31(25,26)30-12)29-16(13)24-15-11(14(19)21-9-22-15)23-17(24)20-7-5-3-2-4-6-18/h9-10,12-13,16H,2-8,18H2,1H3,(H,20,23)(H,25,26)(H2,19,21,22)/t10-,12-,13-,16-/m1/s1				pmid	19119138;	;formula	C17H28N7O6P
chebi:127496				[(1S,2aR,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		InChI=1S/C25H23FN2O5S/c26-17-6-8-18(9-7-17)34(30,31)28-13-21-25(19-3-1-2-4-20(19)28)22(14-29)27(21)12-16-5-10-23-24(11-16)33-15-32-23/h1-11,21-22,25,29H,12-15H2/t21-,22+,25+/m0/s1	482.526	LVICBAVDXUVLQS-SGIRGMQISA-N	C1[C@H]2[C@H]([C@H](N2CC3=CC4=C(C=C3)OCO4)CO)C5=CC=CC=C5N1S(=O)(=O)C6=CC=C(C=C6)F	C25H23FN2O5S				lincs	LSM-39054;	;formula	C25H23FN2O5S
chebi:67949				3beta-acetoxyolean-18-en-28-oic acid		3beta-(acetyloxy)olean-18-en-28-oic acid	ATCLOZHDTYBRBI-MGIFRHGRSA-N	C32H50O4	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2C4=CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C1(C)C	498.73700	InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h19,21,23-25H,9-18H2,1-8H3,(H,34,35)/t21-,23+,24-,25+,29+,30-,31-,32+/m1/s1		chebi:47622	chebi:25384		pmid	21309591;	;formula	C32H50O4;	;reaxys	3180462
chebi:67642				(-)-(7''R,8''S)-4'',5,7-trihydroxy-3',3'',5'-trimethoxy-4',8''-oxyflavonolignan-7'',9''-diol		WXNJNHFYIWEHIL-AZGAKELHSA-N	526.48870	C27H26O11	InChI=1S/C27H26O11/c1-34-20-6-13(4-5-16(20)30)26(33)24(12-28)38-27-22(35-2)7-14(8-23(27)36-3)19-11-18(32)25-17(31)9-15(29)10-21(25)37-19/h4-11,24,26,28-31,33H,12H2,1-3H3/t24-,26+/m0/s1	2-(4-{[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-4-one	COc1cc(ccc1O)[C@@H](O)[C@H](CO)Oc1c(OC)cc(cc1OC)-c1cc(=O)c2c(O)cc(O)cc2o1	tricin-4'-O-(erythro-beta-guaiacylglyceryl) ether		chebi:51681		pmid	21469695;	;formula	C27H26O11;	;reaxys	21559782
chebi:95379				(2S,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile		COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)C(=O)C4=CC=CC=N4)CO	RQNIZPLHIPGYGU-UBFVSLLYSA-N	423.464	C26H21N3O3	InChI=1S/C26H21N3O3/c1-32-21-6-4-5-19(15-21)9-8-18-10-12-20(13-11-18)25-23(16-27)29(24(25)17-30)26(31)22-7-2-3-14-28-22/h2-7,10-15,23-25,30H,17H2,1H3/t23-,24-,25-/m1/s1				lincs	LSM-6758;	;formula	C26H21N3O3
chebi:9235				Spiramine A		InChI=1S/C24H33NO4/c1-13-15-5-8-24(19(13)28-14(2)26)17(11-15)23-7-4-6-22(3)16(23)12-18(24)29-21(23)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/t15-,16+,17-,18+,19-,20+,21+,22+,23-,24+/m0/s1	ZPELMDXCJZDIBP-OWOZRORESA-N	C24H33NO4	399.524	CC(=O)O[C@H]1C(=C)[C@H]2CC[C@@]11[C@H]3C[C@@H]4[C@@]5(C)CCC[C@@]4([C@@H](O3)N3CCO[C@H]53)[C@@H]1C2	Spiramine A				cas	114531-28-1;	;kegg	C08709;	;knapsack	C00001665;	;formula	C24H33NO4
chebi:11563				2-deoxy-alpha-D-ribose 1-phosphate		InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1	C5H11O7P	KBDKAJNTYKVSEK-VPENINKCSA-N	2-deoxy-1-O-phosphono-alpha-D-erythro-pentofuranose	2-Deoxy-alpha-D-ribose 1-phosphate	2-deoxy-alpha-D-erythro-pentofuranose 1-(dihydrogen phosphate)	OC[C@H]1O[C@@H](C[C@@H]1O)OP(O)(O)=O	214.11040		chebi:28542		beilstein	12467;	;cas	17210-42-3;	;kegg	C00672;	;reaxys	12467;	;formula	C5H11O7P
chebi:106379				2-(dimethylamino)-N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO	C26H33N5O4	ATGVLJGFQJXEPR-MSYCTHLASA-N	479.572	InChI=1S/C26H33N5O4/c1-18-14-31(19(2)17-32)26(34)22-11-21(9-8-20-7-6-10-27-12-20)13-28-25(22)35-23(18)15-30(5)24(33)16-29(3)4/h6-7,10-13,18-19,23,32H,14-17H2,1-5H3/t18-,19+,23+/m1/s1				lincs	LSM-17738;	;formula	C26H33N5O4
chebi:74310				(9Z)-pentadecenoyl-CoA(4-)		(9Z)-pentadecenoyl-coenzyme A(4-)	(9Z)-pentadecenoyl-CoA	InChI=1S/C36H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h8-9,23-25,29-31,35,46-47H,4-7,10-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/b9-8-/t25-,29-,30-,31+,35-/m1/s1	CCCCC\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C36H58N7O17P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z)-pentadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	XMPFXBHKBOCKOI-IKTIRWBQSA-J	985.86900		chebi:77331		formula	C36H58N7O17P3S
chebi:55332				beta-D-galactosyl-(1->4)-L-rhamnose		C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	beta-D-galactosyl-(1->4)-L-rhamnose	4-O-beta-D-galactopyranosyl-L-rhamnopyranose	InChI=1S/C12H22O10/c1-3-10(7(16)8(17)11(19)20-3)22-12-9(18)6(15)5(14)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6-,7-,8+,9+,10-,11?,12-/m0/s1	C12H22O10	326.29710	VFLUXFSSKVKHEL-OAAPHKSHSA-N				beilstein	1433315;	;formula	C12H22O10
chebi:122672				4-methoxy-N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-12-9-20(13-22(23)26(31)29(4)15-24(17)33-6)27-25(30)19-7-10-21(32-5)11-8-19/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18-,24-/m0/s1	C26H35N3O5	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C	NCKJLHVNZDVZFX-XFAGBWLFSA-N	469.574		chebi:24995		lincs	LSM-34115;	;formula	C26H35N3O5
chebi:105371				2-[(4-chlorophenyl)methyl]-6-phenyl-5-(1-piperidinyl)-3-pyridazinone		379.883	C1CCN(CC1)C2=CC(=O)N(N=C2C3=CC=CC=C3)CC4=CC=C(C=C4)Cl	C22H22ClN3O	InChI=1S/C22H22ClN3O/c23-19-11-9-17(10-12-19)16-26-21(27)15-20(25-13-5-2-6-14-25)22(24-26)18-7-3-1-4-8-18/h1,3-4,7-12,15H,2,5-6,13-14,16H2	JQIGIYGSOWUONU-UHFFFAOYSA-N				lincs	LSM-16734;	;formula	C22H22ClN3O
chebi:78811				heptanoyl-CoA(4-)		InChI=1S/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,21-,22-,23+,27-/m1/s1	875.67400	CHVYGJMBUXUTSX-SVHODSNWSA-J	C28H44N7O17P3S	CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	heptanoyl-coenzyme A(4-)	heptanoyl-CoA	enanthyl-CoA(4-)		chebi:90546	chebi:77332		formula	C28H44N7O17P3S
chebi:38226				1,2-dithiolane		106.21174	C3H6S2	C1CSSC1	InChI=1S/C3H6S2/c1-2-4-5-3-1/h1-3H2	1,2-dithiacyclopentane	MUZIZEZCKKMZRT-UHFFFAOYSA-N	1,2-dithiolane		chebi:38335		cas	557-22-2;	;beilstein	102454;	;gmelin	1029938;	;formula	C3H6S2
chebi:114162				(2R)-2-[(4S,5S)-8-(3-methoxyprop-1-ynyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		LUVAADAAXLMVKF-HDMKZQKVSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@@H]1CNC)[C@H](C)CO	C19H28N2O5S	InChI=1S/C19H28N2O5S/c1-14-12-21(15(2)13-22)27(23,24)19-8-7-16(6-5-9-25-4)10-17(19)26-18(14)11-20-3/h7-8,10,14-15,18,20,22H,9,11-13H2,1-4H3/t14-,15+,18+/m0/s1	396.503		chebi:35618		lincs	LSM-25593;	;formula	C19H28N2O5S
chebi:122833				2-[(1S,3S,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C24H33N3O5/c28-13-21-23-19(10-17(31-21)11-22(29)25-12-14-5-6-14)18-9-16(7-8-20(18)32-23)27-24(30)26-15-3-1-2-4-15/h7-9,14-15,17,19,21,23,28H,1-6,10-13H2,(H,25,29)(H2,26,27,30)/t17-,19-,21-,23+/m0/s1	ZRCRXWGBTMXJDJ-RAKJYXHLSA-N	443.537	C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5CC5	C24H33N3O5				lincs	LSM-34276;	;formula	C24H33N3O5
chebi:116172				4-phenacyloxybenzoic acid methyl ester		InChI=1S/C16H14O4/c1-19-16(18)13-7-9-14(10-8-13)20-11-15(17)12-5-3-2-4-6-12/h2-10H,11H2,1H3	C16H14O4	270.281	BCQXPIIOARROPF-UHFFFAOYSA-N	COC(=O)C1=CC=C(C=C1)OCC(=O)C2=CC=CC=C2		chebi:76224		lincs	LSM-27628;	;formula	C16H14O4
chebi:128367				[(1S,2aR,8bR)-2-(3-pyridinylmethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol		InChI=1S/C17H19N3O/c21-11-16-17-13-5-1-2-6-14(13)19-9-15(17)20(16)10-12-4-3-7-18-8-12/h1-8,15-17,19,21H,9-11H2/t15-,16+,17+/m0/s1	281.353	YYSMFPMBCDAVOS-GVDBMIGSSA-N	C17H19N3O	C1[C@H]2[C@H]([C@H](N2CC3=CN=CC=C3)CO)C4=CC=CC=C4N1				lincs	LSM-39922;	;formula	C17H19N3O
chebi:89726				Octyl butanoate		200.318	CCCCCCCCOC(CCC)=O	Butanoic acid, octyl ester	PWLNAUNEAKQYLH-UHFFFAOYSA-N	Octyl butyrate	InChI=1S/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3	FEMA 2807	Butyric acid, octyl ester	C12H24O2	N-Octyl butanoate	N-Octyl N-butyrate	Butyric acid, octyl ester (8CI)	octyl butanoate	N-Octyl butyrate		chebi:33308		cas	110-39-4;	;hmdb	HMDB34136;	;pmid	21970810;	;formula	C12H24O2
chebi:112323				N-(2,3-dihydroinden-1-ylideneamino)-2-nitroaniline		C15H13N3O2	267.283	C1CC(=NNC2=CC=CC=C2[N+](=O)[O-])C3=CC=CC=C31	InChI=1S/C15H13N3O2/c19-18(20)15-8-4-3-7-14(15)17-16-13-10-9-11-5-1-2-6-12(11)13/h1-8,17H,9-10H2	YHFOOEZWVLLHPT-UHFFFAOYSA-N				lincs	LSM-23735;	;formula	C15H13N3O2
chebi:36088				thromboxanes A		[*][C@@H]1[C@@H]([*])O[C@H]2C[C@@H]1O2	C5H6O2R2	TXA	98.09990		chebi:26995		formula	C5H6O2R2
chebi:47696		chebi:34234		2,4,6-tribromophenol		C6H3Br3O	Bromol	InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H	330.79900	Oc1c(Br)cc(Br)cc1Br	Tribromophenol	2,4,6-TBP	Xeroform	BSWWXRFVMJHFBN-UHFFFAOYSA-N				wikipedia	2\,4\,6-tribromophenol;	;pdbechem	TBP;	;kegg	C14454;	;hmdb	HMDB29642;	;formula	C6H3Br3O;	;cas	118-79-6;	;drugbank	DB02417;	;pmid	19931292	16134480	18460800	19701836	24263137;	;reaxys	776920
chebi:29530				Avermectin A2a monosaccharide		CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)\\C=C\\C=C4/CO[C@@H]5[C@H](OC)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C	760.952	InChI=1S/C42H64O12/c1-10-22(2)37-26(6)32(43)20-41(54-37)19-30-17-29(53-41)15-14-24(4)36(52-34-18-33(47-8)35(44)27(7)50-34)23(3)12-11-13-28-21-49-39-38(48-9)25(5)16-31(40(45)51-30)42(28,39)46/h11-14,16,22-23,26-27,29-39,43-44,46H,10,15,17-21H2,1-9H3/b12-11+,24-14+,28-13+/t22?,23-,26-,27-,29+,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,41-,42+/m0/s1	Avermectin A2a monosaccharide	WYNHYWYYKJUGGV-KDLGWSGBSA-N	C42H64O12				kegg	C11974;	;formula	C42H64O12
chebi:131893				beta-D-Galp-(1->4)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)]-alpha-D-ManpO[CH2]5NH2		5-aminopentyl beta-D-galactopyranosyl-(1->4)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)]-alpha-D-mannopyranoside	5-aminopentyl beta-D-galactosyl-(1->4)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)]-alpha-D-mannoside	[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCCCCN	beta-D-Gal-(1->4)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]-alpha-D-ManO[CH2]5NH2	InChI=1S/C29H53NO21/c30-4-2-1-3-5-44-28-25(22(43)23(13(9-34)48-28)49-26-20(41)17(38)14(35)10(6-31)45-26)51-29-24(19(40)16(37)12(8-33)47-29)50-27-21(42)18(39)15(36)11(7-32)46-27/h10-29,31-43H,1-9,30H2/t10-,11-,12-,13-,14+,15-,16-,17+,18+,19+,20-,21+,22+,23-,24+,25+,26+,27-,28+,29-/m1/s1	C29H53NO21	WSSISDUTRRGSOC-KFRHWEGNSA-N	751.726				pmid	27091615;	;formula	C29H53NO21
chebi:106397				N-[[(2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		C18H26BrN3O5	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)COC)Br)[C@@H](C)CO	SBYAEQQHLNEWQQ-TYNCELHUSA-N	InChI=1S/C18H26BrN3O5/c1-11-7-22(12(2)9-23)18(25)14-5-13(19)6-20-17(14)27-15(11)8-21(3)16(24)10-26-4/h5-6,11-12,15,23H,7-10H2,1-4H3/t11-,12+,15-/m1/s1	444.320		chebi:35618		lincs	LSM-17756;	;formula	C18H26BrN3O5
chebi:81988				Ethalfluralin		InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3	PTFJIKYUEPWBMS-UHFFFAOYSA-N	CCN(CC(C)=C)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O	C13H14F3N3O4	333.26320				cas	55283-68-6;	;kegg	C18827;	;formula	C13H14F3N3O4
chebi:84348				2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose(1-)		DFRNWNHASOQNJG-ORLFPALOSA-M	1459.14700	6-O-octadecanoyl-2-O-sulfonato-alpha-D-glucopyranosyl 2-O-hexadecanoyl-3,6-di-O-octadecanoyl-alpha-D-glucopyranoside	C82H153O18S	InChI=1S/C82H154O18S/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-71(83)93-67-69-75(87)77(89)79(100-101(90,91)92)81(95-69)99-82-80(98-74(86)66-62-58-54-50-45-39-32-28-24-20-16-12-8-4)78(97-73(85)65-61-57-53-49-46-42-38-35-31-27-23-19-15-11-7-3)76(88)70(96-82)68-94-72(84)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h69-70,75-82,87-89H,5-68H2,1-4H3,(H,90,91,92)/p-1/t69-,70-,75-,76-,77+,78+,79-,80-,81-,82-/m1/s1	CCCCCCCCCCCCCCCCCC(=O)OCC1OC(OC2OC(COC(=O)CCCCCCCCCCCCCCCCC)C(O)C(OC(=O)CCCCCCCCCCCCCCCCC)C2OC(=O)CCCCCCCCCCCCCCC)C(OS([O-])(=O)=O)C(O)C1O		chebi:58958		pmid	22194604;	;formula	C82H153O18S
chebi:105666				6-methyl-2-phenyl-N-[(phenylmethylene)amino]-5-prop-2-enyl-4-pyrimidinamine		CC1=C(C(=NC(=N1)C2=CC=CC=C2)NN=CC3=CC=CC=C3)CC=C	InChI=1S/C21H20N4/c1-3-10-19-16(2)23-20(18-13-8-5-9-14-18)24-21(19)25-22-15-17-11-6-4-7-12-17/h3-9,11-15H,1,10H2,2H3,(H,23,24,25)	C21H20N4	MEBSBNKWSNUCMP-UHFFFAOYSA-N	328.411				lincs	LSM-17029;	;formula	C21H20N4
chebi:132800				17-oxoresolvin D1		InChI=1S/C22H30O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,20-21,24-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t20-,21+/m1/s1	17-oxo-RvD1	(4Z,7S,8R,9E,11E,13Z,15E,19Z)-7,8-dihydroxy-17-oxodocosa-4,9,11,13,15,19-hexaenoic acid	374.471	C22H30O5	17-oxo-7S,8R-dihydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoic acid	UKRCOMRGFCFHQM-VPHBCXEASA-N	C(\\CCC(O)=O)=C\\C[C@@H]([C@@H](\\C=C\\C=C\\C=C/C=C/C(C/C=C\\CC)=O)O)O	17-oxo-(7S,8R)-dihydroxy-(4Z,9E,11E,13Z,15E,19Z)-docosahexaenoic acid		chebi:26208	chebi:51689	chebi:132120	chebi:59644		pmid	17244615;	;formula	C22H30O5;	;lipid_maps_instance	LMFA04000080
chebi:128437				N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-2-azetidinyl]methyl]-2-pyridinecarboxamide		388.463	C1=CC=C(C=C1)[C@@H]2[C@@H](N([C@H]2CO)CC3=CN=CC=C3)CNC(=O)C4=CC=CC=N4	C23H24N4O2	InChI=1S/C23H24N4O2/c28-16-21-22(18-8-2-1-3-9-18)20(27(21)15-17-7-6-11-24-13-17)14-26-23(29)19-10-4-5-12-25-19/h1-13,20-22,28H,14-16H2,(H,26,29)/t20-,21-,22+/m0/s1	SYVBQOCIBBMOLP-FDFHNCONSA-N				lincs	LSM-39992;	;formula	C23H24N4O2
chebi:58673				ADP-D-ribose 2'-phosphate(4-)		Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP([O-])([O-])=O	635.26390	InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-4/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1	2'-phosphonatoadenosine 5'-[3-(D-ribofuranosyl) diphosphate]	OCOLIMYIUOUURJ-TYASJMOZSA-J	C15H20N5O17P3				formula	C15H20N5O17P3
chebi:126947				(1R)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-yl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		464.580	RSUQALRHXNGDLT-SFHVURJKSA-N	CCS(=O)(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)NC(C)C	C22H32N4O5S	InChI=1S/C22H32N4O5S/c1-6-32(29,30)25-11-22(12-25)13-26(21(28)23-14(2)3)18(10-27)20-19(22)16-8-7-15(31-5)9-17(16)24(20)4/h7-9,14,18,27H,6,10-13H2,1-5H3,(H,23,28)/t18-/m0/s1				lincs	LSM-38510;	;formula	C22H32N4O5S
chebi:93991				LSM-4576		C15H20O3	InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/t11-,12-,13+,15+/m0/s1	248.318	KTEXNACQROZXEV-RMRHIDDWSA-N	CC1=CCC[C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C		chebi:73011		lincs	LSM-4576;	;formula	C15H20O3
chebi:67516				19(E)-18-demethoxygardfloramine		[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\\C1=C\\C)=Nc1cc2OCOc2c(OC)c41	366.41040	UWJUSKOAJYNKFW-PAZSNEKJSA-N	InChI=1S/C21H22N2O4/c1-3-10-7-23-14-6-21-16(23)4-11(10)12(14)8-25-20(21)22-13-5-15-18(27-9-26-15)19(24-2)17(13)21/h3,5,11-12,14,16H,4,6-9H2,1-2H3/b10-3-/t11-,12-,14-,16-,21-/m0/s1	C21H22N2O4				pmid	21425787;	;formula	C21H22N2O4
chebi:117332				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide		MZKZWNSKYYIKNG-OPMXSGTGSA-N	C23H25F3N2O7S	InChI=1S/C23H25F3N2O7S/c1-33-14-3-2-4-16(8-14)36(31,32)28-13-5-6-19-17(7-13)18-9-15(34-20(11-29)22(18)35-19)10-21(30)27-12-23(24,25)26/h2-8,15,18,20,22,28-29H,9-12H2,1H3,(H,27,30)/t15-,18+,20-,22-/m0/s1	530.516	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC(F)(F)F		chebi:35358		lincs	LSM-28781;	;formula	C23H25F3N2O7S
chebi:68770				(2S,3R,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]tetrahydrofuran-3-ol		2-(buta-1,3-dienyl)-3-hydroxy-4-(penta-1,3-dienyl)-tetrahydrofuran	InChI=1S/C13H18O2/c1-3-5-7-8-11-10-15-12(13(11)14)9-6-4-2/h3-9,11-14H,2,10H2,1H3/b5-3+,8-7+,9-6+/t11-,12-,13+/m0/s1	DTLKTHCXEMHTIQ-DBCNHVMASA-N	C\\C=C\\C=C\\[C@H]1CO[C@@H](\\C=C\\C=C)[C@@H]1O	C13H18O2	206.28080				chemspider	24022637;	;ctx	IND92042813;	;formula	C13H18O2
chebi:37081				3-aminobutanoic acid		C4H9NO2	3-Aminobutyric acid	3-aminobutanoic acid	beta-Aminobutyric acid	103.11980	OQEBBZSWEGYTPG-UHFFFAOYSA-N	3-methyl-beta-alanine	InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)	CC(N)CC(O)=O		chebi:33706	chebi:25384		hmdb	HMDB31654;	;formula	C4H9NO2;	;cas	541-48-0;	;reaxys	1720563;	;pmid	22770225	18462831	19413686	1249984;	;metacyc	CPD-4748
chebi:83449				alachlor ESA		2-[(2,6-diethylphenyl)(methoxymethyl)amino]-2-oxoethanesulfonic acid	315.38500	CCc1cccc(CC)c1N(COC)C(=O)CS(O)(=O)=O	InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19)	alachlor ethanesulfonic acid	C14H21NO5S	UTCJUUGCHWHUNI-UHFFFAOYSA-N		chebi:33551	chebi:25698		cas	142363-53-9;	;pmid	20206657	12102310	20297815;	;formula	C14H21NO5S;	;reaxys	7826742
chebi:5512				Gnidicin		Gnidicin	OTTFLYUONKAFGT-OYSGWTEZSA-N	InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3/b16-15+/t21-,24-,26+,28-,29+,30-,31-,32+,33-,34+,35+,36?/m1/s1	C[C@@H]1[C@@H](OC(=O)\\C=C\\c2ccccc2)[C@@]2(OC3(O[C@@H]2[C@@H]2[C@@H]4O[C@]4(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)c1ccccc1)C(C)=C	628.666	C36H36O10				cas	55319-39-6;	;kegg	C09095;	;knapsack	C00003430;	;formula	C36H36O10
chebi:109089				LSM-20487		C19H17N3	287.359	InChI=1S/C19H17N3/c1-12-4-7-15(8-5-12)22-11-20-16-9-6-13(2)19-18(16)17(22)10-14(3)21-19/h4-11H,1-3H3	CC1=CC=C(C=C1)N2C=NC3=C4C2=CC(=NC4=C(C=C3)C)C	AKUBAYRXIKBKMD-UHFFFAOYSA-N				lincs	LSM-20487;	;formula	C19H17N3
chebi:69836				subereaphenol D		C9H10BrNO3	2-(2-bromo-6-hydroxy-3-methoxyphenyl)acetamide	260.08500	COc1ccc(O)c(CC(N)=O)c1Br	InChI=1S/C9H10BrNO3/c1-14-7-3-2-6(12)5(9(7)10)4-8(11)13/h2-3,12H,4H2,1H3,(H2,11,13)	MPLYVLNQUBGCNX-UHFFFAOYSA-N		chebi:51683		pmid	21542602;	;formula	C9H10BrNO3
chebi:127783				N-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		389.489	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C)[C@H](C)CO	InChI=1S/C21H31N3O4/c1-13-10-24(14(2)12-25)21(27)17-9-16(22-20(26)15-5-6-15)7-8-18(17)28-19(13)11-23(3)4/h7-9,13-15,19,25H,5-6,10-12H2,1-4H3,(H,22,26)/t13-,14-,19+/m1/s1	C21H31N3O4	CJOIYZPSQGIVSU-LPMFXHHGSA-N				lincs	LSM-39339;	;formula	C21H31N3O4
chebi:94772				carbamic acid [(3R,5S,6R,7S,10S,11S)-21-[2-(dimethylamino)ethylamino]-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester		C32H48N4O8	KUFRQPKVAWMTJO-LVKYINPESA-N	C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O)OC	616.747	InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/t18-,20+,25+,26+,28-,30+/m1/s1		chebi:24995		lincs	LSM-5901;	;formula	C32H48N4O8
chebi:28128		chebi:19899	chebi:1397		3,5-dibromo-4-hydroxyphenylpyruvic acid		InChI=1S/C9H6Br2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)	337.94954	3,5-Dibromo-4-hydroxyphenylpyruvate	C9H6Br2O4	3-(3,5-dibromo-4-hydroxyphenyl)-2-oxopropanoic acid	OC(=O)C(=O)Cc1cc(Br)c(O)c(Br)c1	NJXFZTOQSMPMRY-UHFFFAOYSA-N		chebi:35910		beilstein	2654920;	;kegg	C04285;	;reaxys	2654920;	;formula	C9H6Br2O4
chebi:51905				calcein red-orange		C35H42BF2N5O13	WFHBUNFOPLJWOX-UHFFFAOYSA-N	Calcein R-O	789.54169	CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)C(CCCCNC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3ccc[nH]3)n1[B-]2(F)F)C(=O)OCOC(C)=O	[(acetyloxy)methyl N(2),N(2)-bis{2-[(acetyloxy)methoxy]-2-oxoethyl}-N(6)-(3-{2-[(1H,1'H-2,2'-bipyrrol-5-yl-kappaN(1))methylidene]-2H-pyrrol-5-yl-kappaN}propanoyl)lysinatato](difluoro)boron	InChI=1S/C35H42BF2N5O13/c1-23(44)51-20-54-33(48)18-41(19-34(49)55-21-52-24(2)45)31(35(50)56-22-53-25(3)46)8-4-5-15-40-32(47)14-12-26-9-10-27-17-28-11-13-30(29-7-6-16-39-29)43(28)36(37,38)42(26)27/h6-7,9-11,13,16-17,31,39H,4-5,8,12,14-15,18-22H2,1-3H3,(H,40,47)				formula	C35H42BF2N5O13
chebi:69175				trigohetone, (rel)-		C20H30O4	InChI=1S/C20H30O4/c1-13(2)11-18(22)19(23)15(4)7-6-10-20(5,24)16-9-8-14(3)12-17(16)21/h7,11-12,16,19,23-24H,6,8-10H2,1-5H3/b15-7+/t16-,19?,20+/m1/s1	[H][C@]1(CCC(C)=CC1=O)[C@@](C)(O)CC\\C=C(/C)C(O)C(=O)C=C(C)C	MMCHYQXMIUOBDF-IIZIGAGWSA-N	334.44980				pmid	22122667;	;formula	C20H30O4
chebi:37051				3-hydroxy-2-methylbutanoic acid		2-methyl-3-hydroxybutyric acid	3-hydroxy-2-methylbutanoic acid	118.13110	2-methyl-3-hydroxybutanoic acid	C5H10O3	VEXDRERIMPLZLU-UHFFFAOYSA-N	InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)	CC(O)C(C)C(O)=O	3-hydroxy-2-methylbutyric acid		chebi:35969		beilstein	1747118;	;reaxys	1747118;	;formula	C5H10O3
chebi:16187		chebi:11153	chebi:18885	chebi:12278		1-piperideine-2-carboxylate		C6H8NO2	[O-]C(=O)C1=NCCCC1	GEJXSVNGWOSZPC-UHFFFAOYSA-M	3,4,5,6-tetrahydropyridine-2-carboxylate	126.13326	InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)/p-1		chebi:36109		kegg	C01258;	;formula	C6H8NO2
chebi:32683				L-argininium(2+)		NC(=[NH2+])NCCC[C@H]([NH3+])C(O)=O	InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2/t4-/m0/s1	L-arginine dication	L-argininediium	[(1S)-1-carboxy-4-guanidiniobutyl]ammonium	C6H16N4O2	176.21700	L-argininium(2+)	ODKSFYDXXFIFQN-BYPYZUCNSA-P		chebi:32697		beilstein	4745613;	;formula	C6H16N4O2
chebi:119650				(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-2-[[methyl(propyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		415.570	RJPYWVJCIKXYIX-DXIQSLLYSA-N	C24H37N3O3	InChI=1S/C24H37N3O3/c1-7-11-26(6)15-22-18(4)14-27(19(5)16-28)24(29)21-12-20(10-8-9-17(2)3)13-25-23(21)30-22/h12-13,17-19,22,28H,7,9,11,14-16H2,1-6H3/t18-,19+,22+/m1/s1	CCCN(C)C[C@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CCC(C)C)[C@@H](C)CO)C		chebi:35618		lincs	LSM-31096;	;formula	C24H37N3O3
chebi:4727				Dynorphin A		Dynorphin A 1-17	Dynorphin	CCC(C)[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC=1C=CC=CC1)NC(=O)CNC(=O)CNC(=O)[C@H](N)CC=2C=CC(O)=CC2)C(=O)N[C@H](CCCNC([NH3+])=N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N	1475.808	Tyr-Gly-Gly-Phe-Leu-Arg-Arg-Ile-Arg-Pro-Lys-Leu-Lys-Trp-Asp-Asn-Gln	ZIHYAUCIMOSJIH-QGLXRRFISA-O	C69H116N23O13	(2S)-6-amino-2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-(2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanamido]-5-[(azaniumylmethanimidoyl)amino]pentanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-carbamoyl-3-methylbutyl]hexanamide	Dynorphin A	InChI=1S/C69H115N23O13/c1-7-41(6)56(65(104)88-49(22-15-31-81-69(77)78)66(105)92-32-16-23-53(92)64(103)87-46(19-11-12-28-70)60(99)89-50(57(72)96)33-39(2)3)91-61(100)48(21-14-30-80-68(75)76)85-59(98)47(20-13-29-79-67(73)74)86-62(101)51(34-40(4)5)90-63(102)52(36-42-17-9-8-10-18-42)84-55(95)38-82-54(94)37-83-58(97)45(71)35-43-24-26-44(93)27-25-43/h8-10,17-18,24-27,39-41,45-53,56,93H,7,11-16,19-23,28-38,70-71H2,1-6H3,(H2,72,96)(H,82,94)(H,83,97)(H,84,95)(H,85,98)(H,86,101)(H,87,103)(H,88,104)(H,89,99)(H,90,102)(H,91,100)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/p+1/t41?,45-,46+,47-,48-,49-,50+,51-,52-,53+,56+/m1/s1		chebi:16670		wikipedia	dynorphin_A;	;kegg	C01574;	;hmdb	HMDB12935;	;formula	C69H116N23O13;	;cas	74913-18-1	80448-90-4;	;pmid	1716470
chebi:31676				hydrocortisone caproate		Hydrocortisone caproate	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CCCCC	11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-hexanoate	XZSVYVIYKBHVMV-FOMYWIRZSA-N	460.60290	InChI=1S/C27H40O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h14,19-21,24,29,32H,4-13,15-16H2,1-3H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1	C27H40O6	[2-(11,17-Dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl]hexanoate	11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl hexanoate		chebi:36885	chebi:87656	chebi:23396	chebi:47788		beilstein	3020664;	;cas	3593-96-2;	;kegg	C13422	D09796;	;formula	C27H40O6;	;lipid_maps_instance	LMST02030129
chebi:110530				3-fluoro-N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		KYGBGAWZQIYPEA-CBGDNZLLSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)[C@H](C)CO	C22H32FN5O5S	497.585	InChI=1S/C22H32FN5O5S/c1-16-12-27(17(2)14-29)22(30)8-5-9-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-7-4-6-18(23)10-20/h4,6-7,10-11,16-17,21,29H,5,8-9,12-15H2,1-3H3/t16-,17-,21-/m1/s1		chebi:24995		lincs	LSM-21977;	;formula	C22H32FN5O5S
chebi:101048				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide		InChI=1S/C16H28N2O4/c1-18-8-12(19)9-21-10-15-14(18)6-5-13(22-15)7-16(20)17-11-3-2-4-11/h11-15,19H,2-10H2,1H3,(H,17,20)/t12-,13-,14-,15+/m1/s1	CN1C[C@H](COC[C@H]2[C@H]1CC[C@@H](O2)CC(=O)NC3CCC3)O	C16H28N2O4	JDRFUATZRDBDCA-TUVASFSCSA-N	312.405				lincs	LSM-12421;	;formula	C16H28N2O4
chebi:18195		chebi:22362	chebi:10198	chebi:12282		alpha,alpha'-trehalose 6,6'-bismycolate		6-O-[(11E)-3-hydroxy-2-tetradecyloctadec-11-enoyl]-alpha-D-glucopyranosyl 6-O-[(11E)-3-hydroxy-2-tetradecyloctadec-11-enoyl]-alpha-D-glucopyranoside	alpha,alpha'-Trehalose 6,6'-bismycolate	InChI=1S/C76H142O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-26,29-30,61-72,75-84H,5-24,27-28,31-60H2,1-4H3/b29-25+,30-26+/t61?,62?,63?,64?,65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1	VTTNQXWXPJHFRB-DJPNOUAQSA-N	alpha,alpha'-trehalose 6,6'-bismycolate	1295.93170	CCCCCCCCCCCCCCC(C(O)CCCCCCC\\C=C\\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCC)C(O)CCCCCCC\\C=C\\CCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	C76H142O15		chebi:27083		kegg	C04465;	;pmid	16341241;	;formula	C76H142O15;	;lipid_maps_instance	LMFA01160002
chebi:88133				D-ribitol 1-phosphate		C5H13O8P	VJDOAZKNBQCAGE-MROZADKFSA-N	D-ribitol 1-dihydrogen phosphate	232.126	InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5-/m1/s1	OC[C@H]([C@H]([C@H](COP(=O)(O)O)O)O)O	1-O-phosphono-D-ribitol				reaxys	23460727;	;formula	C5H13O8P
chebi:120702				2-(4-fluorophenoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)acetamide		VTEPZEONRNPAAH-UHFFFAOYSA-N	C1=CC(=CC=C1OCC(=O)NC2=NN=C(S2)C3=CC=NC=C3)F	330.338	C15H11FN4O2S	InChI=1S/C15H11FN4O2S/c16-11-1-3-12(4-2-11)22-9-13(21)18-15-20-19-14(23-15)10-5-7-17-8-6-10/h1-8H,9H2,(H,18,20,21)		chebi:35618		lincs	LSM-32144;	;formula	C15H11FN4O2S
chebi:8499				propranolol		259.34348	CC(C)NCC(O)COc1cccc2ccccc12	InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3	1-(isopropylamino)-3-(1-naphthyloxy)propan-2-ol	AQHHHDLHHXJYJD-UHFFFAOYSA-N	Propanalol	beta-Propranolol	propranololum	1-((1-Methylethyl)amino)-3-(1-naphthalenyloxy)-2-propanol	Propranolol	Propanolol	3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol	propranololo	C16H21NO2	propranolol		chebi:32863	chebi:35533		wikipedia	Propranolol;	;cas	525-66-6;	;lincs	LSM-4329;	;kegg	D08443	C07407;	;hmdb	HMDB01849;	;formula	C16H21NO2;	;beilstein	987417;	;drugbank	DB00571;	;pmid	24504055	18259090	24495884;	;reaxys	987417
chebi:96695				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(propyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		CCCN(C)C[C@@H]1[C@H](CN(C(=O)CCCN2C(=CN=N2)CO1)[C@H](C)CO)C	DWRDFVJCWRIGSC-LZLYRXPVSA-N	381.514	InChI=1S/C19H35N5O3/c1-5-8-22(4)12-18-15(2)11-23(16(3)13-25)19(26)7-6-9-24-17(14-27-18)10-20-21-24/h10,15-16,18,25H,5-9,11-14H2,1-4H3/t15-,16+,18+/m0/s1	C19H35N5O3		chebi:24995		lincs	LSM-8074;	;formula	C19H35N5O3
chebi:93940				1,2,3,4,5,6-hexabromocyclohexane		QFQZKISCBJKVHI-UHFFFAOYSA-N	557.533	InChI=1S/C6H6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H	C6H6Br6	C1(C(C(C(C(C1Br)Br)Br)Br)Br)Br				lincs	LSM-4519;	;formula	C6H6Br6
chebi:38487				2-[(ethylsulfanyl)methyl]phenol		2-[(ethylsulfanyl)methyl]phenol	C9H12OS	alpha-(Ethylthio)-o-cresol	2-[(ethylthio)methyl]phenol	QZBBPVLBIUUYRH-UHFFFAOYSA-N	CCSCc1ccccc1O	InChI=1S/C9H12OS/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3	Ethyl 2-hydroxybenzyl sulfide	168.25698		chebi:16385		beilstein	5924719;	;cas	65370-06-1;	;formula	C9H12OS
chebi:8358				Pramoxine hydrochloride		Pramoxine hydrochloride	Tronothane	C17H27NO3.HCl				cas	637-58-1;	;kegg	D00739;	;formula	C17H27NO3.HCl
chebi:115495				N-[(2-phenylethylamino)-sulfanylidenemethyl]benzamide		InChI=1S/C16H16N2OS/c19-15(14-9-5-2-6-10-14)18-16(20)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H2,17,18,19,20)	C1=CC=C(C=C1)CCNC(=S)NC(=O)C2=CC=CC=C2	C16H16N2OS	WTHFYGYKFAIQEO-UHFFFAOYSA-N	284.378		chebi:22723		lincs	LSM-26952;	;formula	C16H16N2OS
chebi:100927				1-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-methoxyphenyl)urea		InChI=1S/C27H34N4O6/c1-30-9-11-31(12-10-30)25(33)15-20-14-22-21-13-18(5-8-23(21)37-26(22)24(16-32)36-20)29-27(34)28-17-3-6-19(35-2)7-4-17/h3-8,13,20,22,24,26,32H,9-12,14-16H2,1-2H3,(H2,28,29,34)/t20-,22+,24-,26-/m0/s1	C27H34N4O6	CN1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)OC	510.583	OQZDFPDHTDCUCP-YXOQKGKWSA-N				lincs	LSM-12300;	;formula	C27H34N4O6
chebi:108461				4-amino-2-[[4-(1-azepanylsulfonyl)phenyl]-oxomethyl]isoindole-1,3-dione		C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N3C(=O)C4=C(C3=O)C(=CC=C4)N	427.475	InChI=1S/C21H21N3O5S/c22-17-7-5-6-16-18(17)21(27)24(20(16)26)19(25)14-8-10-15(11-9-14)30(28,29)23-12-3-1-2-4-13-23/h5-11H,1-4,12-13,22H2	C21H21N3O5S	PDCYSDOOWIRTJB-UHFFFAOYSA-N		chebi:82851		lincs	LSM-19837;	;formula	C21H21N3O5S
chebi:71601				pulcherrimin		C12H18Fe2N2O4	InChI=1S/C12H20N2O4.2Fe/c1-7(2)5-9-11(15)14(18)10(6-8(3)4)12(16)13(9)17;;/h7-8,15-16H,5-6H2,1-4H3;;/q;2*+2/p-2	365.97200	CC(C)Cc1c2O[Fe]O[n+]2c(CC(C)C)c2O[Fe]O[n+]12	XENTWZJLVFFYPY-UHFFFAOYSA-L	mu-[1,2-di(hydroxy-1kappaO)-4,5-di(hydroxy-2kappaO)-3,6-diisobutylpyrazinediiumato(4-)]diiron(2+)				pmid	16589308	4968608	20690619	19678547	21325056	17387878;	;formula	C12H18Fe2N2O4
chebi:67630				(-)-(7R,7'R,8S,8'S)-4'-hydroxy-3,3',4,5,5'-pentamethoxy-7,9':7',9-diepoxylignane		AJMQKDTUOKAQNT-SDVFQCAASA-N	COc1cc(cc(OC)c1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(OC)c(OC)c1	C23H28O8	432.46360	InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3/t14-,15-,21+,22+/m1/s1	2,6-dimethoxy-4-[(1R,3aS,4R,6aS)-4-(3,4,5-trimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]phenol		chebi:51683		reaxys	21559774;	;formula	C23H28O8;	;pmid	21469695
chebi:101418				N-[(1R,3R,4aS,9aR)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C28H32N2O8	524.563	MOISLORHFJLABX-DBXGMPFESA-N	InChI=1S/C28H32N2O8/c31-14-25-27-21(20-10-18(2-4-22(20)38-27)30-28(33)17-5-7-34-8-6-17)11-19(37-25)12-26(32)29-13-16-1-3-23-24(9-16)36-15-35-23/h1-4,9-10,17,19,21,25,27,31H,5-8,11-15H2,(H,29,32)(H,30,33)/t19-,21+,25-,27-/m1/s1	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC6=C(C=C5)OCO6				lincs	LSM-12781;	;formula	C28H32N2O8
chebi:80715				Sporidesmin J		459.92400	QMMDQXDENCYFDX-UNTBTUBKSA-N	C17H18ClN3O6S2	COc1c2N[C@@H]3N4C(=O)[C@@]5(C)SS[C@]4([C@H](O)[C@]3(O)c2cc(Cl)c1OC)C(=O)N5C	InChI=1S/C17H18ClN3O6S2/c1-15-13(23)21-12-16(25,11(22)17(21,29-28-15)14(24)20(15)2)6-5-7(18)9(26-3)10(27-4)8(6)19-12/h5,11-12,19,22,25H,1-4H3/t11-,12-,15-,16-,17-/m1/s1				cas	69799-25-3;	;kegg	C16768;	;formula	C17H18ClN3O6S2
chebi:75758				isorhamnetin 3-O-beta-L-glucopyranoside		COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	478.40290	InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m0/s1	CQLRUIIRRZYHHS-CQDSFZKYSA-N	C22H22O12	5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl beta-L-glucopyranoside		chebi:25401		reaxys	1360450;	;formula	C22H22O12
chebi:50371				(R)-rosmarinic acid		Rosmarinic acid	360.31480	InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1	DOUMFZQKYFQNTF-WUTVXBCWSA-N	(2R)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid	C18H16O8	OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\\C=C\\c1ccc(O)c(O)c1	(2R)-O-caffeoyl-3-(3,4-dihydroxyphenyl)lactic acid		chebi:17226		wikipedia	Rosmarinic_acid;	;pdbechem	ROA;	;kegg	C01850;	;hmdb	HMDB03572;	;formula	C18H16O8;	;cas	20283-92-5;	;patent	WO2008032212	WO2010074764	WO2008072941;	;reaxys	2227587;	;pmid	23016274	22718679	22169194	22439433	23116643	22506394	22306517	23092164	22438661	22706150;	;knapsack	C00002770;	;metacyc	CPD-6981
chebi:109776				5-[[4-(diethylamino)anilino]methylidene]-1-(phenylmethyl)-1,3-diazinane-2,4,6-trione		CCN(CC)C1=CC=C(C=C1)NC=C2C(=O)NC(=O)N(C2=O)CC3=CC=CC=C3	C22H24N4O3	392.452	BNNUFBYKHRMADK-UHFFFAOYSA-N	InChI=1S/C22H24N4O3/c1-3-25(4-2)18-12-10-17(11-13-18)23-14-19-20(27)24-22(29)26(21(19)28)15-16-8-6-5-7-9-16/h5-14,23H,3-4,15H2,1-2H3,(H,24,27,29)				lincs	LSM-21204;	;formula	C22H24N4O3
chebi:81220				Kukoamine A		IOLDDENZPBFBHV-UHFFFAOYSA-N	InChI=1S/C28H42N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,29-30,33-36H,1-4,7-8,11-18H2,(H,31,37)(H,32,38)	Oc1ccc(CCC(=O)NCCCNCCCCNCCCNC(=O)CCc2ccc(O)c(O)c2)cc1O	C28H42N4O6	530.65630				kegg	C17615;	;formula	C28H42N4O6
chebi:120793				N-[[[(2-hydroxyphenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]-2-nitrobenzamide		C1=CC=C(C(=C1)C(=O)NC(=S)NNC(=O)C2=CC=CC=C2O)[N+](=O)[O-]	InChI=1S/C15H12N4O5S/c20-12-8-4-2-6-10(12)14(22)17-18-15(25)16-13(21)9-5-1-3-7-11(9)19(23)24/h1-8,20H,(H,17,22)(H2,16,18,21,25)	C15H12N4O5S	360.346	DZZXFXVYNFXIQD-UHFFFAOYSA-N		chebi:53443		lincs	LSM-32236;	;formula	C15H12N4O5S
chebi:83767				2''-O-acetyl-ADP-D-ribose(2-)		2''-O-acetyl-ADP-D-ribose	CC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H]1O	BFNOPXRXIQJDHO-YDKGJHSESA-L	C17H23N5O15P2	599.33760	InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-2/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1				formula	C17H23N5O15P2
chebi:59664				colistin B sodium methanesulfonate		pentasodium {[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-[(6-methylheptanoyl)amino]-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate	C57H103N16Na5O28S5	1735.79200	polymyxin E2 sulfomethate sodium	InChI=1S/C57H108N16O28S5.5Na/c1-32(2)11-9-10-12-45(76)64-37(13-19-58-27-102(87,88)89)52(81)73-47(36(8)75)57(86)69-40(16-22-61-30-105(96,97)98)49(78)67-42-18-24-63-56(85)46(35(7)74)72-53(82)41(17-23-62-31-106(99,100)101)66-48(77)38(14-20-59-28-103(90,91)92)68-54(83)43(25-33(3)4)71-55(84)44(26-34(5)6)70-51(80)39(65-50(42)79)15-21-60-29-104(93,94)95;;;;;/h32-44,46-47,58-62,74-75H,9-31H2,1-8H3,(H,63,85)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,83)(H,69,86)(H,70,80)(H,71,84)(H,72,82)(H,73,81)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101);;;;;/q;5*+1/p-5/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+;;;;;/m1...../s1	polymyxin E2 sodium methanesulfonate	[Na+].[Na+].[Na+].[Na+].[Na+].CC(C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O	colistin B sulfomethate sodium	WZLRYLCDDODFHL-WSNMVEPOSA-I		chebi:25903	chebi:59062		pmid	16931410;	;formula	C57H103N16Na5O28S5
chebi:104612				N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		561.735	DKJIIKWCTXJSNY-TUEWKVEFSA-N	C29H43N3O6S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C	InChI=1S/C29H43N3O6S/c1-21-18-32(22(2)20-33)29(34)26-17-24(30-39(35,36)25-12-7-6-8-13-25)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-31(4)5/h6-8,12-15,17,21-23,28,30,33H,9-11,16,18-20H2,1-5H3/t21-,22+,23+,28+/m0/s1		chebi:24995		lincs	LSM-15975;	;formula	C29H43N3O6S
chebi:53043				decaprenyl diphosphate		3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl trihydrogen diphosphate	859.14530	C50H84O7P2	FSCYHDCTHRVSKN-UHFFFAOYSA-N	InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)	[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C		chebi:37531		formula	C50H84O7P2
chebi:103791				LSM-15135		PJAYKLYFYLNPHZ-YYDVJCTNSA-N	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)CC3CCOCC3)C)[C@H](C)CO	InChI=1S/C24H38N2O5S/c1-5-6-20-7-8-24-22(13-20)31-23(16-25(4)15-21-9-11-30-12-10-21)18(2)14-26(19(3)17-27)32(24,28)29/h5-8,13,18-19,21,23,27H,9-12,14-17H2,1-4H3/t18-,19+,23-/m0/s1	466.636	C24H38N2O5S				lincs	LSM-15135;	;formula	C24H38N2O5S
chebi:44298				ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate		292.35452	[H]Oc1c([H])c([H])c([H])c(c1[H])[C@]1([H])N([H])C(=S)N([H])C(=C1C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])[H]	LOBCDGHHHHGHFA-LBPRGKRZSA-N	ETHYL 4-(3-HYDROXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE	C14H16N2O3S	ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate	InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)/t12-/m0/s1		chebi:48451		pdbechem	NAT;	;formula	C14H16N2O3S
chebi:106809				N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C31H45N3O8S	619.772	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	KQLDLPDWVHVVHP-XOCMKLHTSA-N	InChI=1S/C31H45N3O8S/c1-21-16-34(22(2)19-35)31(36)26-15-25(32-43(5,37)38)10-12-27(26)42-23(3)8-6-7-13-39-30(21)18-33(4)17-24-9-11-28-29(14-24)41-20-40-28/h9-12,14-15,21-23,30,32,35H,6-8,13,16-20H2,1-5H3/t21-,22+,23-,30+/m0/s1		chebi:24995		lincs	LSM-18164;	;formula	C31H45N3O8S
chebi:123181				LSM-34623		DXXJMHKBQYKSBP-UHFFFAOYSA-N	C20H21ClN4O	InChI=1S/C20H21ClN4O/c21-14-5-1-4-13(10-14)18-11-19-22-17-8-2-7-16(17)20(25(19)23-18)24-9-3-6-15(26)12-24/h1,4-5,10-11,15,26H,2-3,6-9,12H2	C1CC(CN(C1)C2=C3CCCC3=NC4=CC(=NN42)C5=CC(=CC=C5)Cl)O	368.861				lincs	LSM-34623;	;formula	C20H21ClN4O
chebi:58336				alpha-D-galactose 1-phosphate(2-)		C6H11O9P	258.11990	HXXFSFRBOHSIMQ-FPRJBGLDSA-L	OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O	InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6-/m1/s1	alpha-D-galactose 1-phosphate	alpha-D-galactopyranose 1-phosphate	alpha-D-galactose 1-phosphate dianion	1-O-phosphonato-alpha-D-galactopyranose				metacyc	GALACTOSE-1P;	;formula	C6H11O9P;	;reaxys	3911527
chebi:113290				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester		C24H35N5O6	DYYSINDAYMXOAQ-FGSXEWAUSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)[C@@H](C)CO	InChI=1S/C24H35N5O6/c1-17-13-28(18(2)15-30)23(31)6-5-11-29-19(12-25-26-29)16-34-22(17)14-27(3)24(32)35-21-9-7-20(33-4)8-10-21/h7-10,12,17-18,22,30H,5-6,11,13-16H2,1-4H3/t17-,18+,22+/m1/s1	489.566		chebi:24995		lincs	LSM-24701;	;formula	C24H35N5O6
chebi:74397				heptadecanoyl-CoA		InChI=1S/C38H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h25-27,31-33,37,48-49H,4-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t27-,31-,32-,33+,37-/m1/s1	heptadecanoyl-coenzyme A	CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(heptadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)	C38H68N7O17P3S	1019.97000	DRABUZIHHACUPI-DUPKZGIXSA-N		chebi:33184	chebi:85348		cas	3546-17-6;	;hmdb	HMDB06497;	;metacyc	CPD-14723;	;formula	C38H68N7O17P3S
chebi:49169				D-dopa		dopa D-form	D-dopa	D-3,4-dihydroxyphenylalanine	(+)-3-(3,4-dihydroxyphenyl)alanine	D-3-(3,4-dihydroxyphenyl)alanine	3-hydroxy-D-tyrosine	3,4-dihydroxy-D-phenylalanine	N[C@H](Cc1ccc(O)c(O)c1)C(O)=O	(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid	(+)-3,4-dihydroxyphenylalanine	WTDRDQBEARUVNC-ZCFIWIBFSA-N	InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m1/s1	197.18798	C9H11NO4		chebi:49168		wikipedia	D-DOPA;	;beilstein	2417637;	;formula	C9H11NO4;	;gmelin	1862048;	;cas	5796-17-8;	;reaxys	2417637;	;pmid	22454242	21210766	24190293	3129126
chebi:15386		chebi:54	chebi:10751		(3S,4R)-3,4-dihydrophenanthrene-3,4-diol		(3S,4R)-3,4-dihydrophenanthrene-3,4-diol	O[C@H]1C=Cc2ccc3ccccc3c2[C@H]1O	InChI=1S/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14-/m0/s1	C14H12O2	(+)-cis-3,4-Dihydrophenanthrene-3,4-diol	FOTICWSJABVKPW-JSGCOSHPSA-N	212.24388	(+)-cis-3,4-dihydrophenanthrene-3,4-diol	cis-3,4-Dihydroxy-3,4-dihydrophenanthrene		chebi:23286		beilstein	1912842	5264943;	;kegg	C04468;	;formula	C14H12O2
chebi:102749				2-[(2R,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide		CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@@H](O3)CC(=O)NCCOC)N(C2=O)C	469.554	InChI=1S/C21H31N3O7S/c1-4-32(27,28)23-14-5-8-18-16(11-14)21(26)24(2)17-7-6-15(31-19(17)13-30-18)12-20(25)22-9-10-29-3/h5,8,11,15,17,19,23H,4,6-7,9-10,12-13H2,1-3H3,(H,22,25)/t15-,17+,19-/m1/s1	RVSYYJUWHXUHRD-HHXXYDBFSA-N	C21H31N3O7S		chebi:35358		lincs	LSM-14095;	;formula	C21H31N3O7S
chebi:87283				PF-670462 free base		free base of PF-670462	Nc1nccc(n1)-c1c(ncn1C1CCCCC1)-c1ccc(F)cc1	InChI=1S/C19H20FN5/c20-14-8-6-13(7-9-14)17-18(16-10-11-22-19(21)24-16)25(12-23-17)15-4-2-1-3-5-15/h6-12,15H,1-5H2,(H2,21,22,24)	C19H20FN5	337.39400	4-(1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)-2-pyrimidinamine	4-[1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine	WUDBUIUHVNECTM-UHFFFAOYSA-N				cas	950980-98-0;	;reaxys	11152378;	;formula	C19H20FN5
chebi:101299				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-(4-oxazolylmethyl)-2-[oxo(1-piperidinyl)methyl]-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		C1CCN(CC1)C(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CC=NC=C5)[C@@H]3N2CC6=COC=N6)CO	InChI=1S/C26H29N5O4/c32-14-21-20-13-30-22(5-4-19(25(30)33)17-6-8-27-9-7-17)23(20)31(12-18-15-35-16-28-18)24(21)26(34)29-10-2-1-3-11-29/h4-9,15-16,20-21,23-24,32H,1-3,10-14H2/t20-,21-,23+,24-/m0/s1	KRPKJWJGWXBFEA-ZQRMPTRQSA-N	C26H29N5O4	475.541				lincs	LSM-12665;	;formula	C26H29N5O4
chebi:117136				N-[[3-chloro-2-(4-morpholinyl)anilino]-sulfanylidenemethyl]-4-methoxy-3-nitrobenzamide		COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=C(C(=CC=C2)Cl)N3CCOCC3)[N+](=O)[O-]	PWVCXEQGHKHDHR-UHFFFAOYSA-N	450.898	InChI=1S/C19H19ClN4O5S/c1-28-16-6-5-12(11-15(16)24(26)27)18(25)22-19(30)21-14-4-2-3-13(20)17(14)23-7-9-29-10-8-23/h2-6,11H,7-10H2,1H3,(H2,21,22,25,30)	C19H19ClN4O5S				lincs	LSM-28585;	;formula	C19H19ClN4O5S
chebi:32107				Roxatidine acetate hydrochloride		Roxatidine acetate hydrochloride	C19H28N2O4.HCl	Altat (TN)				cas	93793-83-0;	;kegg	D01467;	;formula	C19H28N2O4.HCl
chebi:124506				1-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		C27H36Cl2N4O4	551.506	InChI=1S/C27H36Cl2N4O4/c1-16(2)30-27(36)31-20-7-9-24-21(11-20)26(35)33(18(4)15-34)12-17(3)25(37-24)14-32(5)13-19-6-8-22(28)23(29)10-19/h6-11,16-18,25,34H,12-15H2,1-5H3,(H2,30,31,36)/t17-,18+,25+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	CQBKMVFNFUTWMH-YYULODDRSA-N		chebi:23697		lincs	LSM-35948;	;formula	C27H36Cl2N4O4
chebi:52372				N-(2-hydroxyhexacosanoyl)sphinganine		C44H89NO4	N-(2-hydroxyhexacosanoyl)sphinganine	696.18180	InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(48)44(49)45-41(40-46)42(47)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h41-43,46-48H,3-40H2,1-2H3,(H,45,49)/t41-,42+,43?/m0/s1	26-hydroxy-N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)heptadecyl]hexacosanamide	CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC	BAZWIFLKHLJIPY-WJYGDXIFSA-N	ceramide-2' (sphinganine:N-C26:2OH)	N-(2-hydroxytetracosanyl)-dihydrosphingosine	cer2'_26		chebi:83247		formula	C44H89NO4
chebi:76482				5'-CGTGCTGTTTTTTTTTG-3'		d(C-G-T-G-C-T-G-T-T-T-T-T-T-T-T-T-G)	5'-CpGpTpGpCpTpGpTpTpTpTpTpTpTpTpTpG-3'	InChI=1S/C168H217N48O114P17/c1-65-33-202(158(235)189-137(65)218)114-19-79(317-333(251,252)281-45-94-77(314-331(246,247)248)17-125(310-94)213-61-175-129-133(213)181-152(171)185-148(129)229)97(300-114)48-285-335(255,256)318-80-20-115(203-34-66(2)138(219)190-159(203)236)301-98(80)49-286-336(257,258)319-81-21-116(204-35-67(3)139(220)191-160(204)237)302-99(81)50-287-337(259,260)320-82-22-117(205-36-68(4)140(221)192-161(205)238)303-100(82)51-288-338(261,262)321-83-23-118(206-37-69(5)141(222)193-162(206)239)304-101(83)52-289-339(263,264)322-84-24-119(207-38-70(6)142(223)194-163(207)240)305-102(84)53-290-340(265,266)323-85-25-120(208-39-71(7)143(224)195-164(208)241)306-103(85)54-291-341(267,268)324-86-26-121(209-40-72(8)144(225)196-165(209)242)307-104(86)55-292-342(269,270)325-87-27-122(210-41-73(9)145(226)197-166(210)243)308-105(87)56-294-347(279,280)330-92-32-128(216-64-178-132-136(216)184-155(174)188-151(132)232)313-109(92)60-296-343(271,272)326-88-28-123(211-42-74(10)146(227)198-167(211)244)299-96(88)47-284-334(253,254)316-78-18-113(201-15-13-111(170)180-157(201)234)298-95(78)46-283-345(275,276)328-91-31-127(215-63-177-131-135(215)183-154(173)187-150(131)231)312-108(91)59-295-344(273,274)327-89-29-124(212-43-75(11)147(228)199-168(212)245)309-106(89)57-293-346(277,278)329-90-30-126(214-62-176-130-134(214)182-153(172)186-149(130)230)311-107(90)58-282-332(249,250)315-76-16-112(297-93(76)44-217)200-14-12-110(169)179-156(200)233/h12-15,33-43,61-64,76-109,112-128,217H,16-32,44-60H2,1-11H3,(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H2,169,179,233)(H2,170,180,234)(H,189,218,235)(H,190,219,236)(H,191,220,237)(H,192,221,238)(H,193,222,239)(H,194,223,240)(H,195,224,241)(H,196,225,242)(H,197,226,243)(H,198,227,244)(H,199,228,245)(H2,246,247,248)(H3,171,181,185,229)(H3,172,182,186,230)(H3,173,183,187,231)(H3,174,184,188,232)/t76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+/m0/s1	Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(O)=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O	C168H217N48O114P17	5'-d[CGTGCTGTTTTTTTTTG]-3'	UIDJMVVJEYNREQ-ZEXKEQAZSA-N	5259.32770	d(CGTGCTGTTTTTTTTTG)				pmid	17252585;	;formula	C168H217N48O114P17
chebi:130624				LSM-42173		InChI=1S/C24H31N3O2/c1-4-7-19-9-11-21(12-10-19)24-22(16-26(5-2)18(3)29)27(23(24)17-28)15-20-8-6-13-25-14-20/h4,6-14,22-24,28H,5,15-17H2,1-3H3/t22-,23+,24-/m1/s1	C24H31N3O2	CCN(C[C@@H]1[C@H]([C@@H](N1CC2=CN=CC=C2)CO)C3=CC=C(C=C3)C=CC)C(=O)C	MYMXEUCHUSQSCU-TZRRMPRUSA-N	393.523				lincs	LSM-42173;	;formula	C24H31N3O2
chebi:67360				pisonin C		C10H8O5	208.16750	JMJBXDWFZVLFDK-UHFFFAOYSA-N	5,7-dihydroxy-6-methoxy-4H-chromen-4-one	5,7-dihydroxy-6-methoxychromone	InChI=1S/C10H8O5/c1-14-10-6(12)4-7-8(9(10)13)5(11)2-3-15-7/h2-4,12-13H,1H3	COc1c(O)cc2occc(=O)c2c1O		chebi:35618		pmid	21542597;	;formula	C10H8O5;	;reaxys	1315294
chebi:36418				1,7-phenanthroline		180.20540	OZKOMUDCMCEDTM-UHFFFAOYSA-N	C12H8N2	c1cnc2c(c1)ccc1ncccc21	1,7-phenanthroline	InChI=1S/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H		chebi:36417		beilstein	4759;	;cas	230-46-6;	;gmelin	306761;	;formula	C12H8N2
chebi:79720				17beta-Estradiol-3-(beta-D-glucuronide) 17-sulfate		XZXBPAODZJETKT-QXYWQCSFSA-N	InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(33-23-20(27)18(25)19(26)21(34-23)22(28)29)10-11(13)2-4-15(14)16(24)6-7-17(24)35-36(30,31)32/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1	C24H32O11S	C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)ccc34)[C@@H]1CC[C@@H]2OS(O)(=O)=O	Estradiol 3-glucuronide 17beta-sulfate	528.56900		chebi:26763		kegg	C15207;	;formula	C24H32O11S
chebi:113125				1-[3-(dimethylamino)propyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea		CN(C)CCCN(CC1=CC2=C(C=CC(=C2)OC)NC1=O)C(=O)NC3=CC=CC=C3	408.494	InChI=1S/C23H28N4O3/c1-26(2)12-7-13-27(23(29)24-19-8-5-4-6-9-19)16-18-14-17-15-20(30-3)10-11-21(17)25-22(18)28/h4-6,8-11,14-15H,7,12-13,16H2,1-3H3,(H,24,29)(H,25,28)	LOIMLXAZXSZWCV-UHFFFAOYSA-N	C23H28N4O3				lincs	LSM-24535;	;formula	C23H28N4O3
chebi:84476				N-(17Z-hexacosenoyl)-sphingosine-1-phosphocholine		N-(17Z-hexacosenoyl)-sphing-4-enine-1-phosphocholine	841.27800	YXEXWUZHFGYOHJ-UOJCCMJYSA-N	SM(d18:1/26:1(17Z))	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC\\C=C/CCCCCCCC	C49H97N2O6P	InChI=1S/C49H97N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h20-21,40,42,47-48,52H,6-19,22-39,41,43-46H2,1-5H3,(H-,50,53,54,55)/b21-20-,42-40+/t47-,48+/m0/s1	C26:1 Sphingomyelin	(2S,3R,4E)-2-[(17Z)-hexacos-17-enoylamino]-3-hydroxyoctadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate		chebi:83362		hmdb	HMDB13461;	;formula	C49H97N2O6P;	;lipid_maps_instance	LMSP03010009
chebi:45075		chebi:677358		7-cyano-7-deazaguanine		7-CN-7-deazaG	2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE	2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile	InChI=1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)	preQ(0)	C7H5N5O	7-cyano-7-deazaguanine	7-Cyano-7-deazaguanine	175.14750	Nc1nc2[nH]cc(C#N)c2c(=O)[nH]1	FMKSMYDYKXQYRV-UHFFFAOYSA-N	7-Cyano-7-carbaguanine		chebi:18379		pdbechem	PQ0;	;kegg	C15996;	;formula	C7H5N5O;	;beilstein	5022878;	;metacyc	7-CYANO-7-DEAZAGUANINE;	;pmid	26929322	20129918	23201278	22787148	17929836	19261617	19354300	22032275	20875425	18931107	26391327	16511203	9242689;	;reaxys	5022878
chebi:96371				1-[[(4R,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		572.718	C29H40N4O6S	InChI=1S/C29H40N4O6S/c1-19-16-33(20(2)18-34)40(36,37)27-14-13-24(12-8-11-23-9-6-7-10-23)15-25(27)38-26(19)17-32(5)29(35)30-28-21(3)31-39-22(28)4/h13-15,19-20,23,26,34H,6-7,9-11,16-18H2,1-5H3,(H,30,35)/t19-,20+,26-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@@H](C)CO	DYHTZISNAWRTSH-BVFVYWQFSA-N		chebi:35618		lincs	LSM-7750;	;formula	C29H40N4O6S
chebi:105183				(2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@H]1CN(C)CC3CCOCC3)[C@H](C)CO	459.579	InChI=1S/C25H37N3O5/c1-17-13-28(18(2)16-29)25(31)22-11-21(6-5-19(3)30)12-26-24(22)33-23(17)15-27(4)14-20-7-9-32-10-8-20/h11-12,17-20,23,29-30H,7-10,13-16H2,1-4H3/t17-,18-,19-,23+/m1/s1	AEYCXANGZGGWKX-ZQAYVECASA-N	C25H37N3O5		chebi:35618		lincs	LSM-16546;	;formula	C25H37N3O5
chebi:47101				1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperidin-4-yl-3,4-dihydroquinolin-2(1H)-one		VXIYTVJEIXMAQF-UHFFFAOYSA-N	InChI=1S/C26H22Cl2F2N2O/c27-21-2-1-3-22(28)26(21)32-24-13-16(15-8-10-31-11-9-15)12-20(19(24)6-7-25(32)33)18-5-4-17(29)14-23(18)30/h1-5,12-15,31H,6-11H2	1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperidin-4-yl-3,4-dihydroquinolin-2(1H)-one	1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERIDIN-4-YL-3,4-DIHYDROQUINOLIN-2(1H)-ONE	C26H22Cl2F2N2O	[H]N1C([H])([H])C([H])([H])C([H])(c2c([H])c3N(C(=O)C([H])([H])C([H])([H])c3c(c2[H])-c2c([H])c([H])c(F)c([H])c2F)c2c(Cl)c([H])c([H])c([H])c2Cl)C([H])([H])C1([H])[H]	487.36797		chebi:23697		pdbechem	358;	;formula	C26H22Cl2F2N2O
chebi:59674				colistin A sulfate		C106H210N32O46S5	(3S)-3-{[(2S,3R)-2-{[(2S)-4-ammonio-2-{[(6R)-6-methyloctanoyl]amino}butanoyl]amino}-3-hydroxybutanoyl]amino}-4-oxo-4-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-ammonioethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}butan-1-aminium sulfate	polymyxin E1 sulfate	colistin A sulphate	[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.CC[C@@H](C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O.CC[C@@H](C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O	2829.31300	RIVWZNNHCTXSOL-JCRURNCPSA-N	InChI=1S/2C53H100N16O13.5H2O4S/c2*1-9-30(6)12-10-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-28(2)3)67-51(80)40(27-29(4)5)66-46(75)35(16-22-56)61-47(38)76;5*1-5(2,3)4/h2*28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77);5*(H2,1,2,3,4)/t2*30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40-,42+,43+;;;;;/m11...../s1				formula	C106H210N32O46S5
chebi:36506				picrasane		C20H34O	picrasane	XKTUNHQVVRTGNO-XYQAPHKRSA-N	InChI=1S/C20H34O/c1-13-6-5-10-19(3)16(13)12-18-20(4)15(9-11-21-18)14(2)7-8-17(19)20/h13-18H,5-12H2,1-4H3/t13-,14+,15+,16+,17-,18-,19+,20+/m1/s1	[H][C@]12C[C@@]3([H])[C@H](C)CCC[C@]3(C)[C@@]3([H])CC[C@H](C)[C@]([H])(CCO1)[C@]23C	290.48336				formula	C20H34O
chebi:3562				Cetirizine hydrochloride		C21H25ClN2O3.2HCl	Cetirizine hydrochloride	Zyrtec (TN)				cas	83881-52-1;	;kegg	D00664;	;formula	C21H25ClN2O3.2HCl
chebi:89930				L-Cysteinylglycine disulfide		C([C@@H](N)CSSCC(C(NCC(=O)O)=O)N)(=O)O	InChI=1S/C8H15N3O5S2/c9-4(7(14)11-1-6(12)13)2-17-18-3-5(10)8(15)16/h4-5H,1-3,9-10H2,(H,11,14)(H,12,13)(H,15,16)/t4?,5-/m0/s1	(R)-N-(3-((2-amino-2-carboxyethyl)dithio)-ala)-Gly	ZHRLECIZINSPKL-AKGZTFGVSA-N	3-[[2-Amino-2-[(carboxymethyl)carbamoyl]ethyl]dithio]-Alanine	(2R)-2-amino-3-({2-amino-2-[(carboxymethyl)carbamoyl]ethyl}disulfanyl)propanoic acid	Cystinyl-GLY	C8H15N3O5S2	297.354	Cystinylglycine	L-Cysteinyl-Glycine disulfide		chebi:16670		cas	70555-24-7;	;hmdb	HMDB00709;	;pmid	7333014;	;formula	C8H15N3O5S2
chebi:73696				Val-Pro-Pro		311.37670	L-valyl-L-prolyl-L-proline	V-P-P	C15H25N3O4	InChI=1S/C15H25N3O4/c1-9(2)12(16)14(20)17-7-3-5-10(17)13(19)18-8-4-6-11(18)15(21)22/h9-12H,3-8,16H2,1-2H3,(H,21,22)/t10-,11-,12-/m0/s1	L-Val-L-Pro-L-Pro	DOFAQXCYFQKSHT-SRVKXCTJSA-N	CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O	VPP		chebi:47923		reaxys	9151555;	;formula	C15H25N3O4
chebi:82451				3,3'-Dimethoxybenzidine-4,4'-diisocyanate		COc1cc(ccc1N=C=O)-c1ccc(N=C=O)c(OC)c1	C16H12N2O4	296.27750	InChI=1S/C16H12N2O4/c1-21-15-7-11(3-5-13(15)17-9-19)12-4-6-14(18-10-20)16(8-12)22-2/h3-8H,1-2H3	QZWKEPYTBWZJJA-UHFFFAOYSA-N				cas	91-93-0;	;kegg	C19403;	;formula	C16H12N2O4
chebi:97804				N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxybenzamide		PQVOHAVDCPBJEV-WSOLHVCVSA-N	C31H34N4O6	558.626	InChI=1S/C31H34N4O6/c1-35-25-9-8-22(18-29(36)33-16-13-20-11-14-32-15-12-20)41-28(25)19-40-27-10-7-21(17-24(27)31(35)38)34-30(37)23-5-3-4-6-26(23)39-2/h3-7,10-12,14-15,17,22,25,28H,8-9,13,16,18-19H2,1-2H3,(H,33,36)(H,34,37)/t22-,25-,28-/m1/s1	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4OC)CC(=O)NCCC5=CC=NC=C5		chebi:22702		lincs	LSM-9183;	;formula	C31H34N4O6
chebi:46722				carbonate ester		carbonate ester		chebi:33308		wikipedia	Carbonate_ester;	;formula	
chebi:48024				3'-hydroxyflavanones		a 3'-hydroxyflavanone		chebi:24697		metacyc	3-Hydroxy-Flavanones;	;formula	
chebi:105824				3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylic acid O2-cyclopentyl ester O5-methyl ester		CC1CC2=C(C(=C(N2)C(=O)OC3CCCC3)C)C(=O)C1C(=O)OC	C18H23NO5	DJLGSTKNGBXRSF-UHFFFAOYSA-N	InChI=1S/C18H23NO5/c1-9-8-12-14(16(20)13(9)17(21)23-3)10(2)15(19-12)18(22)24-11-6-4-5-7-11/h9,11,13,19H,4-8H2,1-3H3	333.380				lincs	LSM-17185;	;formula	C18H23NO5
chebi:59254				(S)-betaxolol		levobetaxolol	307.42780	InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1	C18H29NO3	NWIUTZDMDHAVTP-KRWDZBQOSA-N	(2S)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol	(S)-1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol	levobetaxololum	(S)-(-)-betaxolol	CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1	(-)-betaxolol		chebi:3082		wikipedia	Levobetaxolol;	;formula	C18H29NO3;	;beilstein	6064196;	;drugbank	DB00195;	;reaxys	6064196;	;pmid	1865331
chebi:88781				DG(14:1(9Z)/16:0/0:0)		DAG(14:1/16:0)	Diacylglycerol	Diacylglycerol(14:1w5/16:0)	Diglyceride	DG(14:1/16:0)	(2S)-1-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl hexadecanoate	1-Myristoleoyl-2-palmitoyl-sn-glycerol	Diacylglycerol(14:1/16:0)	DG(14:1w5/16:0)	C33H62O5	DG(14:1n5/16:0)	DG(30:1)	YDFMMWFTBDJBLR-DDNKTQICSA-N	Diacylglycerol(30:1)	DAG(14:1n5/16:0)	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O	DAG(14:1w5/16:0)	538.844	Diacylglycerol(14:1n5/16:0)	InChI=1S/C33H62O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(36)38-31(29-34)30-37-32(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h10,12,31,34H,3-9,11,13-30H2,1-2H3/b12-10-/t31-/m0/s1	DAG(30:1)		chebi:18035		hmdb	HMDB07040;	;pmid	20671299;	;formula	C33H62O5
chebi:87373				pentyl propanoate		n-pentyl propionate	pentyl propanoate	propionic acid pentyl ester	CCCCCOC(=O)CC	144.21140	amyl propionate	TWSRVQVEYJNFKQ-UHFFFAOYSA-N	C8H16O2	InChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3		chebi:36243		cas	624-54-4;	;reaxys	1747102;	;formula	C8H16O2;	;pmid	15691743
chebi:67619				chaetoviridin G		CC[C@H](C)\\C=C\\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)[C@H]([C@H]3C2=CO1)C(=O)C(\\C)=C\\C	GFTHCZMPYKVNIC-GETGECRZSA-N	C23H25ClO5	(6aS,9R,9aS)-5-chloro-6a-methyl-9-[(2E)-2-methylbut-2-enoyl]-3-[(1E,3S)-3-methylpent-1-en-1-yl]-9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione	416.89500	InChI=1S/C23H25ClO5/c1-6-12(3)8-9-14-10-15-16(11-28-14)18-17(20(25)13(4)7-2)22(27)29-23(18,5)21(26)19(15)24/h7-12,17-18H,6H2,1-5H3/b9-8+,13-7+/t12-,17+,18+,23-/m0/s1		chebi:37581	chebi:51689		reaxys	21577521;	;formula	C23H25ClO5;	;pmid	21548578
chebi:36541				sialotriaosylceramide				chebi:28892		formula	
chebi:98421				N-[(2R,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide		VKCFDPYGFDYBIC-KHCICDEESA-N	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@@H](C)[C@@H](CN(C)CC2=C(C=CC(=C2)F)F)OC)[C@H](C)CO	484.602	InChI=1S/C24H34F2N2O4S/c1-17-6-9-22(10-7-17)33(30,31)28(19(3)16-29)13-18(2)24(32-5)15-27(4)14-20-12-21(25)8-11-23(20)26/h6-12,18-19,24,29H,13-16H2,1-5H3/t18-,19-,24-/m1/s1	C24H34F2N2O4S		chebi:35358		lincs	LSM-9800;	;formula	C24H34F2N2O4S
chebi:113853				N-[(2R,3S)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	InChI=1S/C32H36N4O7/c1-20-16-36(21(2)18-37)31(39)25-14-23(33-30(38)13-22-7-5-4-6-8-22)9-11-26(25)43-29(20)17-35(3)32(40)34-24-10-12-27-28(15-24)42-19-41-27/h4-12,14-15,20-21,29,37H,13,16-19H2,1-3H3,(H,33,38)(H,34,40)/t20-,21-,29-/m0/s1	UVTNCBQHXJQZIN-WURXVLGASA-N	588.652	C32H36N4O7		chebi:22160		lincs	LSM-25285;	;formula	C32H36N4O7
chebi:95587				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C29H39N5O4	521.652	InChI=1S/C29H39N5O4/c1-22-16-34(23(2)20-35)29(36)10-7-15-33-18-25(30-31-33)21-37-28(22)19-32(3)17-24-11-13-27(14-12-24)38-26-8-5-4-6-9-26/h4-6,8-9,11-14,18,22-23,28,35H,7,10,15-17,19-21H2,1-3H3/t22-,23+,28+/m1/s1	WVGLRASGSLBUCZ-IWHLBADBSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)N=N2)[C@@H](C)CO		chebi:35618		lincs	LSM-6966;	;formula	C29H39N5O4
chebi:60129				(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate		O[C@H]1C=CC=C[C@]1(O)C([O-])=O	155.12810	(1R,2S)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylate	InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/t5-,7+/m0/s1	C7H7O4	(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate	PUCYIVFXTPWJDD-CAHLUQPWSA-M		chebi:36465		formula	C7H7O4
chebi:74586				1-myristoyl-2-oleoyl-sn-glycero-3-phosphate(2-)		1-C14:0-2-C18:1(omega-9)-phosphatidate	1-tetradecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate	644.85960	CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	C35H65O8P	IZDWXHIHOWRUTO-NTEJXHNLSA-L	InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,33H,3-15,18-32H2,1-2H3,(H2,38,39,40)/p-2/b17-16-/t33-/m1/s1	(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(tetradecanoyloxy)propyl phosphate	1-tetradecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate(2-)		chebi:58608		formula	C35H65O8P
chebi:47834				(23S,25R)-23,25,26-trihydroxycalciol		23S,25R,26-trihydroxycholecalciferol	C27H44O4	[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)C[C@H](O)C[C@@](C)(O)CO	(3S,5Z,7E,23S,25R)-9,10-secocholesta-5,7,10-triene-3,23,25,26-tetrol	23S,25R,26(OH)3D3	432.63586	InChI=1S/C27H44O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,19,22-25,28-31H,1,5-7,10-17H2,2-4H3/b20-8+,21-9-/t19-,22+,23+,24-,25+,26-,27-/m1/s1	GDIBDBUYVICGLY-CLKUJDLHSA-N	(23S,25R)-23,25,26-trihydroxycholecalciferol	(23S,25R)-23,25,26-trihydroxyvitamin D3	23S,25R,26-trihydroxyvitamin D3		chebi:47803		beilstein	4578956;	;formula	C27H44O4;	;lipid_maps_instance	LMST03020299
chebi:38345				4-aminophenyl alpha-L-fucoside		4-aminophenyl 6-deoxy-alpha-L-galactopyranoside	InChI=1S/C12H17NO5/c1-6-9(14)10(15)11(16)12(17-6)18-8-4-2-7(13)3-5-8/h2-6,9-12,14-16H,13H2,1H3/t6-,9+,10+,11-,12-/m0/s1	255.26712	CITVZWPAGDTXQI-SQKFTNEHSA-N	C[C@@H]1O[C@@H](Oc2ccc(N)cc2)[C@@H](O)[C@H](O)[C@@H]1O	C12H17NO5		chebi:28349		beilstein	86253;	;cas	42935-25-1;	;formula	C12H17NO5
chebi:86429				(R)-uniconazole		InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+/t14-/m0/s1	291.77600	YNWVFADWVLCOPU-CZAWJFPGSA-N	CC(C)(C)[C@@H](O)C(=C/c1ccc(Cl)cc1)\\n1cncn1	C15H18ClN3O	(1E,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol	(R)-(-)-uniconazole		chebi:86428		reaxys	9629556;	;formula	C15H18ClN3O
chebi:92818				[4-[hydroxy(diphenyl)methyl]-1-triazolyl]-[4-(phenylmethyl)-1-piperidinyl]methanone		WKFAULJTANEMGJ-UHFFFAOYSA-N	InChI=1S/C28H28N4O2/c33-27(31-18-16-23(17-19-31)20-22-10-4-1-5-11-22)32-21-26(29-30-32)28(34,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,21,23,34H,16-20H2	C28H28N4O2	C1CN(CCC1CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)O	452.549				lincs	LSM-3033;	;formula	C28H28N4O2
chebi:123771				1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C	C31H46N4O6	570.721	InChI=1S/C31H46N4O6/c1-21-18-35(22(2)20-36)30(37)27-17-25(33-31(38)32-24-10-13-26(39-6)14-11-24)12-15-28(27)41-23(3)9-7-8-16-40-29(21)19-34(4)5/h10-15,17,21-23,29,36H,7-9,16,18-20H2,1-6H3,(H2,32,33,38)/t21-,22-,23-,29+/m1/s1	PSEUFYCSFOBFBF-OFKKAEEBSA-N		chebi:24995		lincs	LSM-35213;	;formula	C31H46N4O6
chebi:31194				Aluminum clofibrate		Aluminum clofibrate	C20H21AlCl2O7				cas	24818-79-9	14613-01-5;	;kegg	D01208;	;formula	C20H21AlCl2O7
chebi:95849				1-[[(4R,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		UFPGTWMRZCUHBI-VHSZZVNMSA-N	InChI=1S/C30H39N3O7S/c1-21-18-33(22(2)20-34)41(37,38)28-11-10-23(12-15-30(36)13-5-6-14-30)16-26(28)40-27(21)19-32(3)29(35)31-24-8-7-9-25(17-24)39-4/h7-11,16-17,21-22,27,34,36H,5-6,13-14,18-20H2,1-4H3,(H,31,35)/t21-,22+,27+/m1/s1	585.714	C30H39N3O7S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@@H](C)CO				lincs	LSM-7228;	;formula	C30H39N3O7S
chebi:91119				alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphinganine		1164.267	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-dihydroceramide	C51H91N2O27R	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphinganine	alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer(d18:0)	O([C@H]1[C@@H]([C@@H](NC(C)=O)[C@H](O[C@@H]2[C@H]([C@H](O[C@H]3[C@@H]([C@H]([C@H](OC[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(*)=O)O[C@@H]3CO)O)O)O[C@@H]([C@@H]2O)CO)O)O[C@@H]1CO)O)[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O[C@@H]5O[C@H]([C@H]([C@H]([C@@H]5O)O)O)C	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer(d18:0)		chebi:23073		formula	C51H91N2O27R
chebi:4399				Demissine		1018.191	Demissine	InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3/t20-,21+,22-,23-,24+,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38+,39+,40+,41+,42-,43-,44+,45-,46+,47-,48-,49-,50-/m0/s1	C50H83NO20	C[C@@H]1[C@@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	KWRYHKRVKRBBBU-RDQTZTQHSA-N				cas	6077-69-6;	;kegg	C10803;	;knapsack	C00002248;	;formula	C50H83NO20
chebi:107847				1-butyl-3-[(2,5-dimethylphenyl)methylideneamino]thiourea		InChI=1S/C14H21N3S/c1-4-5-8-15-14(18)17-16-10-13-9-11(2)6-7-12(13)3/h6-7,9-10H,4-5,8H2,1-3H3,(H2,15,17,18)	BKPHTKNXTNUKNK-UHFFFAOYSA-N	CCCCNC(=S)NN=CC1=C(C=CC(=C1)C)C	C14H21N3S	263.403				lincs	LSM-19224;	;formula	C14H21N3S
chebi:66842				18-oxotryprostatin A		InChI=1S/C22H25N3O4/c1-12(2)9-19(26)20-15(14-7-6-13(29-3)10-16(14)23-20)11-17-22(28)25-8-4-5-18(25)21(27)24-17/h6-7,9-10,17-18,23H,4-5,8,11H2,1-3H3,(H,24,27)/t17-,18-/m0/s1	(3S,8aS)-3-{[6-methoxy-2-(3-methylbut-2-enoyl)-1H-indol-3-yl]methyl}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione	395.45160	[H][C@@]1(Cc2c([nH]c3cc(OC)ccc23)C(=O)C=C(C)C)NC(=O)[C@]2([H])CCCN2C1=O	C22H25N3O4	UJAJXFUZWQQKAG-ROUUACIJSA-N		chebi:35618	chebi:46761	chebi:76224	chebi:51689		reaxys	18842461;	;formula	C22H25N3O4;	;pmid	18505285
chebi:52297				To-Pro-3		C26H31I2N3S	4-[3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]quinolinium diiodide	671.41800	QHNORJFCVHUPNH-UHFFFAOYSA-L	[I-].[I-].[H]C(=Cc1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12	3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzothiazol-3-ium diiodide	InChI=1S/C26H31N3S.2HI/c1-27-24-14-7-8-15-25(24)30-26(27)16-9-11-21-17-19-28(18-10-20-29(2,3)4)23-13-6-5-12-22(21)23;;/h5-9,11-17,19H,10,18,20H2,1-4H3;2*1H/q+2;;/p-2				formula	C26H31I2N3S
chebi:124912				4,4,4-trifluoro-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		MJOLMSVGHZLLLZ-PBFPGSCMSA-N	C20H28F3N3O4	431.450	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CNC)[C@H](C)CO	InChI=1S/C20H28F3N3O4/c1-12-10-26(13(2)11-27)19(29)15-8-14(25-18(28)6-7-20(21,22)23)4-5-16(15)30-17(12)9-24-3/h4-5,8,12-13,17,24,27H,6-7,9-11H2,1-3H3,(H,25,28)/t12-,13-,17-/m1/s1				lincs	LSM-36354;	;formula	C20H28F3N3O4
chebi:85993				palbociclib		IBRANCE	PD 332991	CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c1=O	AHJRHEGDXFFMBM-UHFFFAOYSA-N	447.53280	6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one	PD 0332991	InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)	PD0332991	6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-ylpyridin-2-ylamino)-8H-pyrido(2,3-d)pyrimidin-7-one	UNII-G9ZF61LE7G	palbociclib	PD-0332991	C24H29N7O2		chebi:76224		wikipedia	Palbociclib;	;pdbechem	LQQ;	;kegg	D10372;	;formula	C24H29N7O2;	;cas	571190-30-2;	;pmid	25744718	26036642	25813205	26030518	25524798	25522918	25501126	25792301	25417786	25494820;	;reaxys	10219048
chebi:123551				N-[(3-fluorophenyl)methyl]-2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		YBKWUZNDQMZJNP-OTWHNJEPSA-N	C1COCCN1CC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=CC=C3)F	421.463	InChI=1S/C21H28FN3O5/c22-16-3-1-2-15(10-16)12-23-20(27)11-17-4-5-18(19(14-26)30-17)24-21(28)13-25-6-8-29-9-7-25/h1-5,10,17-19,26H,6-9,11-14H2,(H,23,27)(H,24,28)/t17-,18+,19-/m0/s1	C21H28FN3O5		chebi:22475		lincs	LSM-34993;	;formula	C21H28FN3O5
chebi:118511				1-(2,5-difluorophenyl)-3-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]urea		InChI=1S/C22H27F2N3O5S/c1-14-3-2-4-17(11-14)33(30,31)27-19-8-6-16(32-21(19)13-28)9-10-25-22(29)26-20-12-15(23)5-7-18(20)24/h2-5,7,11-12,16,19,21,27-28H,6,8-10,13H2,1H3,(H2,25,26,29)/t16-,19+,21+/m1/s1	CC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)NC3=C(C=CC(=C3)F)F	GELVUGAWQDMXAC-PBEJRMEISA-N	C22H27F2N3O5S	483.531				lincs	LSM-29960;	;formula	C22H27F2N3O5S
chebi:118378				2-[(2R,5S,6R)-5-[[(2-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(phenylmethyl)acetamide		SDPGYCOKVZGVFV-UXPWSPDFSA-N	415.459	C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCC2=CC=CC=C2)CO)NC(=O)NC3=CC=CC=C3F	InChI=1S/C22H26FN3O4/c23-17-8-4-5-9-18(17)25-22(29)26-19-11-10-16(30-20(19)14-27)12-21(28)24-13-15-6-2-1-3-7-15/h1-9,16,19-20,27H,10-14H2,(H,24,28)(H2,25,26,29)/t16-,19+,20+/m1/s1	C22H26FN3O4				lincs	LSM-29827;	;formula	C22H26FN3O4
chebi:7475				Naproanilide		C19H17NO2	LVKTWOXHRYGDMM-UHFFFAOYSA-N	Naproanilide	CC(Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1	291.344	InChI=1S/C19H17NO2/c1-14(19(21)20-17-9-3-2-4-10-17)22-18-12-11-15-7-5-6-8-16(15)13-18/h2-14H,1H3,(H,20,21)				cas	52570-16-8;	;kegg	C10954;	;formula	C19H17NO2
chebi:33066				1H-indol-2-amine		1H-indol-2-amine	C8H8N2	InChI=1S/C8H8N2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,9H2	IHWDSEPNZDYMNF-UHFFFAOYSA-N	Nc1cc2ccccc2[nH]1	132.16260		chebi:50395		cas	56480-48-9;	;beilstein	112260;	;formula	C8H8N2
chebi:79090				SB-202190		QHKYPYXTTXKZST-UHFFFAOYSA-N	Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1	SB 202190	4-[4-(4-fluorophenyl)-5-(pyridin-4-yl)-1H-imidazol-2-yl]phenol	InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)	SB202190	331.34310	4-(4-fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridyl)imidazole	C20H14FN3O				cas	152121-30-7;	;reaxys	10467168;	;formula	C20H14FN3O;	;pmid	22253611	21853067	16183336	24455679	18995898	9632706	9738669	22986232	11040446
chebi:120777				2-chloro-N-[[2-(4-morpholinyl)-4-phenyl-5-thiazolyl]methylideneamino]benzamide		426.921	C21H19ClN4O2S	C1COCCN1C2=NC(=C(S2)C=NNC(=O)C3=CC=CC=C3Cl)C4=CC=CC=C4	InChI=1S/C21H19ClN4O2S/c22-17-9-5-4-8-16(17)20(27)25-23-14-18-19(15-6-2-1-3-7-15)24-21(29-18)26-10-12-28-13-11-26/h1-9,14H,10-13H2,(H,25,27)	WEPAXKKVVZDQLR-UHFFFAOYSA-N				lincs	LSM-32219;	;formula	C21H19ClN4O2S
chebi:33008				chromium(5+)		51.99610	[Cr+5]	chromium(5+)	Cr	InChI=1S/Cr/q+5	chromium(V) cation	Cr(5+)	RKCWRYBOSIJRNH-UHFFFAOYSA-N	chromium(5+) ion		chebi:33516		cas	14280-17-2;	;gmelin	62243;	;formula	Cr
chebi:34854				Ml4Cer		GlcNAc-beta1->2Man-alpha1->3Man-beta1->4Glc-beta1->1'Cer	C45H79N2O23R	1016.110	Ml4Cer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H]1O)NC([*])=O				kegg	G03121	C13920;	;formula	C45H79N2O23R
chebi:94008				2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]-N-[3-(trifluoromethyl)phenyl]acetamide		InChI=1S/C24H19F3N4O2S/c1-33-20-12-10-16(11-13-20)22-29-30-23(31(22)19-8-3-2-4-9-19)34-15-21(32)28-18-7-5-6-17(14-18)24(25,26)27/h2-14H,15H2,1H3,(H,28,32)	OAMMTJIVFBTXIH-UHFFFAOYSA-N	C24H19F3N4O2S	COC1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=CC=CC(=C4)C(F)(F)F	484.495				lincs	LSM-4597;	;formula	C24H19F3N4O2S
chebi:130252				1-[[(2S,3S)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		484.589	C26H36N4O5	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO	InChI=1S/C26H36N4O5/c1-17-14-30(18(2)16-31)25(32)22-13-20(28(3)4)9-12-23(22)35-24(17)15-29(5)26(33)27-19-7-10-21(34-6)11-8-19/h7-13,17-18,24,31H,14-16H2,1-6H3,(H,27,33)/t17-,18+,24+/m0/s1	WPUIFJYVSOAUNQ-HOOSLVGPSA-N				lincs	LSM-41801;	;formula	C26H36N4O5
chebi:66699				9-methoxycanthin-6-one		C15H10N2O2	COc1ccc2c3ccnc4ccc(=O)n(c2c1)c34	InChI=1S/C15H10N2O2/c1-19-9-2-3-10-11-6-7-16-12-4-5-14(18)17(15(11)12)13(10)8-9/h2-8H,1H3	9-methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one	250.25210	8-methoxycanthin-6-one	13-methoxy-1,6-diazatetracyclo[7.6.1.0(5,16).0(10,15)]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one	OWCRARVHWCCRAG-UHFFFAOYSA-N		chebi:35618		pmid	15138004	1800638	19521859	11249106	11988862;	;formula	C15H10N2O2;	;reaxys	4470310
chebi:48889				pyridoindolecarboxamide		pyridoindolecarboxamides		chebi:29347		formula	
chebi:86543				2-hydroxyoctanoic acid		JKRDADVRIYVCCY-UHFFFAOYSA-N	160.21080	2-hydroxyoctanoic acid	2-hydroxycaprylic acid	C8H16O3	CCCCCCC(O)C(O)=O	InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)	alpha-hydroxyoctanoic acid		chebi:24654		cas	617-73-2;	;pmid	25816621	12053206;	;reaxys	1760638;	;formula	C8H16O3;	;lipid_maps_instance	LMFA01050020
chebi:105598				1,8-dimethoxyphenazine		CXHKQNZBSNIFHR-UHFFFAOYSA-N	COC1=CC2=NC3=C(C=CC=C3OC)N=C2C=C1	240.258	InChI=1S/C14H12N2O2/c1-17-9-6-7-10-12(8-9)16-14-11(15-10)4-3-5-13(14)18-2/h3-8H,1-2H3	C14H12N2O2				lincs	LSM-16961;	;formula	C14H12N2O2
chebi:86086				N-[(11Z)-octadecenoyl]-sphingosine-1-phosphocholine		729.06540	C41H81N2O6P	(2S,3R,4E)-3-hydroxy-2-{[(11Z)-octadec-11-enoyl]oxy}octadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	FZMKZVXNTLAHFD-RTEXEOPXSA-N	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCC\\C=C/CCCCCC	InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h16,18,32,34,39-40,44H,6-15,17,19-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b18-16-,34-32+/t39-,40+/m0/s1	Sphingomyelin (d18:1/18:1(11Z))		chebi:85593		hmdb	HMDB12100;	;formula	C41H81N2O6P
chebi:115933				N-[(5R,6S,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C27H34FN3O5	KOWUZEVVBMMFIA-XFAGBWLFSA-N	499.575	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C	InChI=1S/C27H34FN3O5/c1-6-25(32)29-19-11-12-21-23(13-19)36-16-18(3)31(27(34)20-9-7-8-10-22(20)28)14-17(2)24(35-5)15-30(4)26(21)33/h7-13,17-18,24H,6,14-16H2,1-5H3,(H,29,32)/t17-,18-,24-/m0/s1		chebi:24995		lincs	LSM-27390;	;formula	C27H34FN3O5
chebi:106164				N-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C22H32BrN3O4/c1-14-11-26(15(2)13-27)22(29)18-9-17(23)10-24-20(18)30-19(14)12-25(3)21(28)16-7-5-4-6-8-16/h9-10,14-16,19,27H,4-8,11-13H2,1-3H3/t14-,15+,19-/m0/s1	C22H32BrN3O4	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3CCCCC3)Br)[C@H](C)CO	482.412	WYZAJQOJJPDCBL-KHYOSLBOSA-N		chebi:35618		lincs	LSM-17525;	;formula	C22H32BrN3O4
chebi:72591				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		NeuAcalpha2-3Galbeta1-3GlcNAcbeta1-3Galbeta1-4GlcNAcbeta	GZZUZXWKXGODJG-KGEZWTIHSA-N	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc	1039.93610	C39H65N3O29	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	Neu5Aca2-3Galb1-3GlcNAcb1-3Galb1-4GlcNAcb	N-acetyl-alpha-neuraminyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	InChI=1S/C39H65N3O29/c1-10(48)40-19-13(51)4-39(38(61)62,70-31(19)22(53)14(52)5-43)71-33-25(56)17(8-46)66-37(28(33)59)68-30-21(42-12(3)50)35(64-15(6-44)23(30)54)69-32-24(55)16(7-45)65-36(27(32)58)67-29-18(9-47)63-34(60)20(26(29)57)41-11(2)49/h13-37,43-47,51-60H,4-9H2,1-3H3,(H,40,48)(H,41,49)(H,42,50)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29+,30+,31+,32-,33-,34+,35-,36-,37-,39-/m0/s1				pmid	19443021	25568069;	;formula	C39H65N3O29
chebi:2882				Asperuloside tetraacetate		Asperuloside tetraacetate	C26H30O15	CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H]4[C@@H](OC3=O)C=C(COC(C)=O)[C@@H]24)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	582.508	InChI=1S/C26H30O15/c1-10(27)33-7-15-6-17-20-16(24(32)39-17)8-35-25(19(15)20)41-26-23(38-14(5)31)22(37-13(4)30)21(36-12(3)29)18(40-26)9-34-11(2)28/h6,8,17-23,25-26H,7,9H2,1-5H3/t17-,18+,19+,20-,21+,22-,23+,25-,26-/m0/s1	PNJMLKLECQXAHQ-GGHIHTNXSA-N				kegg	C11655;	;formula	C26H30O15
chebi:53010				nucleoside 2'-phosphate		nucleoside 2'-phosphates	Nucleoside 2'-phosphate		chebi:29075		kegg	C03418
chebi:88031				methoxymycolate type-3 (IX)		(Z)-Delta-methoxymycolate	0.0	(Z)-Delta-(S)-methoxy-(S)-methyl-alpha-mycolate	(CH2)l.(CH2)p.(CH2)n.(CH2)m.C11H19O4		chebi:25436		pmid	12055308;	;formula	(CH2)l.(CH2)p.(CH2)n.(CH2)m.C11H19O4
chebi:105631				2-(4-hydroxyanilino)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-thiazolone		PCLFSFQEDFZNSB-UHFFFAOYSA-N	372.397	C18H16N2O5S	COC1=CC(=CC(=C1O)OC)C=C2C(=O)N=C(S2)NC3=CC=C(C=C3)O	InChI=1S/C18H16N2O5S/c1-24-13-7-10(8-14(25-2)16(13)22)9-15-17(23)20-18(26-15)19-11-3-5-12(21)6-4-11/h3-9,21-22H,1-2H3,(H,19,20,23)		chebi:51683		lincs	LSM-16994;	;formula	C18H16N2O5S
chebi:79468				2-(3,5-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one		2-(3,5-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-chromen-4-one	C21H22O8	5,6,7,8,3',5'-hexamethoxyflavone	InChI=1S/C21H22O8/c1-23-12-7-11(8-13(9-12)24-2)15-10-14(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-15/h7-10H,1-6H3	402.39460	ADBLJUDPXDJMMK-UHFFFAOYSA-N	COc1cc(OC)cc(c1)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1		chebi:25241		cas	70460-29-6;	;kegg	C14944;	;reaxys	8085525;	;formula	C21H22O8
chebi:70010				comazaphilone A		402.43760	BJMHMPAXPWFBRJ-XMSQKQJNSA-N	rel-(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-propyl-5,6,7,8-tetrahydro-1H-isochromen-7-yl 4-hydroxy-2-methoxy-6-methylbenzoate	C22H26O7	CCCC1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(O)cc1OC)[C@H](O)C2	InChI=1S/C22H26O7/c1-5-6-15-8-13-9-18(24)22(3,20(25)16(13)11-28-15)29-21(26)19-12(2)7-14(23)10-17(19)27-4/h7-8,10,18,23-24H,5-6,9,11H2,1-4H3/t18-,22-/m1/s1		chebi:35618	chebi:36054		reaxys	21312866;	;formula	C22H26O7;	;pmid	21226488
chebi:58262				2-C-methyl-D-erythritol 4-phosphate(2-)		2-C-methyl-D-erythritol 4-phosphate dianion	C5H11O7P	C[C@](O)(CO)[C@H](O)COP([O-])([O-])=O	XMWHRVNVKDKBRG-UHNVWZDZSA-L	InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/p-2/t4-,5+/m1/s1	2-C-methyl-D-erythritol 4-phosphate	(2R,3S)-2,3,4-trihydroxy-3-methylbutyl phosphate	214.11040				reaxys	11127453;	;formula	C5H11O7P
chebi:77798				melamine(1+)		melamine	2,4,6-triamino-1,3,5-triazin-1-ium	C3H7N6	JDSHMPZPIAZGSV-UHFFFAOYSA-O	Nc1nc(N)[nH+]c(N)n1	InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)/p+1	127.12730				metacyc	CPD-7398;	;formula	C3H7N6
chebi:111144				4-chloro-N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		596.180	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C	C29H42ClN3O6S	GOBHPVUGCFRQAG-WBJWTPEXSA-N	InChI=1S/C29H42ClN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21+,22+,28-/m0/s1		chebi:24995		lincs	LSM-22587;	;formula	C29H42ClN3O6S
chebi:76271				cyclohexane-1-carbonyl-CoA(4-)		cyclohexane-1-carbonyl-coenzyme A(4-)	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	QRSKGVRHSLILFG-TYHXJLICSA-J	C28H42N7O17P3S	cyclohexane-1-formyl-coenzyme A(4-)	InChI=1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1	873.65600	cyclohexane-1-formyl-CoA(4-)	cyclohexane-1-carbonyl-CoA		chebi:58342		metacyc	CPD-577;	;formula	C28H42N7O17P3S
chebi:34979				Stanolone benzoate		Stanolone benzoate	Dihydrotestosterone benzoate	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1	394.547	C26H34O3	ZGDZDAPCWHIIKB-LVYWIKMTSA-N	InChI=1S/C26H34O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,18,20-23H,8-16H2,1-2H3/t18-,20-,21-,22-,23-,25-,26-/m0/s1	DHT benzoate				cas	1057-07-4;	;kegg	C14259;	;formula	C26H34O3
chebi:119444				LSM-30893		536.684	InChI=1S/C30H36N2O5S/c1-21-10-9-12-25(16-21)38(35,36)31(4)18-29-22(2)17-32(23(3)19-33)30(34)28-15-8-7-14-27(28)26-13-6-5-11-24(26)20-37-29/h5-16,22-23,29,33H,17-20H2,1-4H3/t22-,23+,29+/m0/s1	KPHBSGLTBSWVOZ-QFWOEDSFSA-N	C30H36N2O5S	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C)[C@H](C)CO		chebi:35358		lincs	LSM-30893;	;formula	C30H36N2O5S
chebi:100373				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester		InChI=1S/C15H24F3NO5/c1-22-14(21)6-11-2-3-12-13(24-11)9-23-8-10(20)7-19(12)5-4-15(16,17)18/h10-13,20H,2-9H2,1H3/t10-,11-,12-,13+/m0/s1	C15H24F3NO5	355.351	NGKDTDLAKVOKMV-ZDEQEGDKSA-N	COC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2CCC(F)(F)F)O				lincs	LSM-11748;	;formula	C15H24F3NO5
chebi:74307				heptadecanoyl-CoA(4-)		heptadecanoyl-CoA	InChI=1S/C38H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h25-27,31-33,37,48-49H,4-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-4/t27-,31-,32-,33+,37-/m1/s1	DRABUZIHHACUPI-DUPKZGIXSA-J	heptadecanoyl-coenzyme A(4-)	C38H64N7O17P3S	1015.93800	3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(heptadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)	CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:83139	chebi:77332		formula	C38H64N7O17P3S
chebi:130275				1-[(1S,2aR,8bR)-1-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-1-propanone		400.493	InChI=1S/C21H24N2O4S/c1-3-20(25)23-17-12-22(28(26,27)19-11-7-4-8-14(19)2)16-10-6-5-9-15(16)21(17)18(23)13-24/h4-11,17-18,21,24H,3,12-13H2,1-2H3/t17-,18+,21+/m0/s1	CCC(=O)N1[C@H]2CN(C3=CC=CC=C3[C@H]2[C@H]1CO)S(=O)(=O)C4=CC=CC=C4C	JZJDAFMFJLEAEU-WAOWUJCRSA-N	C21H24N2O4S				lincs	LSM-41824;	;formula	C21H24N2O4S
chebi:9399				tamsulosin hydrochloride		(-)-(R)-5-(2-((2-(o-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide monohydrochloride	YM 617	[H+].[Cl-].CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O	Omnic	5-[(2R)-2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl]-2-methoxybenzenesulfonamide hydrochloride	Harnal	444.97344	R-(-)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide hydrochloride	InChI=1S/C20H28N2O5S.ClH/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);1H/t15-;/m1./s1	C20H28N2O5S.HCl	Flomax	ZZIZZTHXZRDOFM-XFULWGLBSA-N	Pradif	LY253351	(R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide monohydrochloride				beilstein	6897600;	;kegg	D01024;	;formula	C20H28N2O5S.HCl;	;drugbank	DB00706;	;cas	106463-17-6;	;patent	WO2007031823
chebi:129662				cyclobutyl-[(2S,3R)-2-(hydroxymethyl)-6-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]methanone		CS(=O)(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)C3CCC3)CO)C4=CC=CC=C4	364.461	C18H24N2O4S	InChI=1S/C18H24N2O4S/c1-25(23,24)19-11-18(12-19)16(13-6-3-2-4-7-13)15(10-21)20(18)17(22)14-8-5-9-14/h2-4,6-7,14-16,21H,5,8-12H2,1H3/t15-,16-/m1/s1	QEUXWSXMYUYUTO-HZPDHXFCSA-N				lincs	LSM-41213;	;formula	C18H24N2O4S
chebi:130662				[(1R)-1'-[(2-chlorophenyl)methyl]-7-methoxy-9-methyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		WPYCDOIBOMHXCH-IBGZPJMESA-N	C23H26ClN3O2	InChI=1S/C23H26ClN3O2/c1-26-20-9-16(29-2)7-8-17(20)21-22(26)19(11-28)25-12-23(21)13-27(14-23)10-15-5-3-4-6-18(15)24/h3-9,19,25,28H,10-14H2,1-2H3/t19-/m0/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CN(C4)CC5=CC=CC=C5Cl)CO	411.925				lincs	LSM-42211;	;formula	C23H26ClN3O2
chebi:122458				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridinecarboxamide		InChI=1S/C19H25N3O4/c23-13-17-15(21-19(25)16-6-2-3-9-20-16)8-7-14(26-17)12-18(24)22-10-4-1-5-11-22/h2-3,6-9,14-15,17,23H,1,4-5,10-13H2,(H,21,25)/t14-,15-,17+/m0/s1	C19H25N3O4	CJRAIIYLTSRGNA-YQQAZPJKSA-N	359.420	C1CCN(CC1)C(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CC=CC=N3		chebi:25529		lincs	LSM-33901;	;formula	C19H25N3O4
chebi:126192				3-[4-[(8R,9R,10R)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile		C1CCN2[C@@H](CN(C1)S(=O)(=O)C3=CC=CC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	InChI=1S/C28H29N3O3S/c29-18-21-7-6-8-24(17-21)22-11-13-23(14-12-22)28-26-19-30(15-4-5-16-31(26)27(28)20-32)35(33,34)25-9-2-1-3-10-25/h1-3,6-14,17,26-28,32H,4-5,15-16,19-20H2/t26-,27-,28+/m0/s1	487.615	C28H29N3O3S	ZESGFLNBDDUAFQ-HZFUHODCSA-N		chebi:18379		lincs	LSM-37759;	;formula	C28H29N3O3S
chebi:95044				(2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methyl-1-oxopentyl]amino]-2-phenylacetic acid cyclopentyl ester		InChI=1S/C21H30N2O6/c1-13(2)12-16(18(24)20(26)23-28)19(25)22-17(14-8-4-3-5-9-14)21(27)29-15-10-6-7-11-15/h3-5,8-9,13,15-18,24,28H,6-7,10-12H2,1-2H3,(H,22,25)(H,23,26)/t16-,17+,18+/m1/s1	406.474	FWFGIHPGRQZWIW-SQNIBIBYSA-N	C21H30N2O6	CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@@H](C1=CC=CC=C1)C(=O)OC2CCCC2		chebi:51569		lincs	LSM-6286;	;formula	C21H30N2O6
chebi:74547				1-linoleoyl-sn-glycero-3-phosphate(2-)		GPA(18:2)	ZQTAMPRZFOOEEP-KKFOGOCZSA-L	C21H37O7P	PA(18:2)	1-linoleoyl-GPA (18:2)	LPA(18:2)	O(C[C@H](COP(=O)([O-])[O-])O)C(=O)CCCCCCC/C=C\\C/C=C\\CCCCC	(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphate	LPA(18:2/0:0)	432.489	PA(18:2/0:0)	1-linoleoyl-GPA	InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10,20,22H,2-5,8,11-19H2,1H3,(H2,24,25,26)/p-2/b7-6-,10-9-/t20-/m1/s1	1-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphate	1-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphate(2-)		chebi:57970		formula	C21H37O7P
chebi:88795				CE(20:1(11Z))		Cholest-5-en-3beta-yl (11Z-eicosenoate	20:1(11Z) Cholesterol ester	Cholesterol 1-(11-eicosenoic acid)	1-(11-Eicosenoate	Cholest-5-en-3beta-yl (11Z-eicosenoic acid	CE(20:1/0:0)	Cholesteryl 1-eicosenoate	O([C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(CCCCCCCCC/C=C\\CCCCCCCC)=O	CE(20:1w9/0:0)	Cholesterol 1-(11-eicosenoate)	Cholest-5-en-3beta-yl (11Z-eicosenoate)	Cholesteryl 1-(11-eicosenoic acid	679.155	Cholesterol Ester(20:1w9/0:0)	Cholesterol 1-(11-eicosenoate	1-Eicosenoyl-cholesterol	Cholesterol 1-eicosenoic acid	Cholesteryl eicosenoic acid	Cholesteryl 1-(11-eicosenoate	Cholesterol Ester(20:1n9/0:0)	1-(11-Eicosenoyl)-cholesterol	1-(11-Eicosenoic acid	CE(20:1n9/0:0)	Cholesteryl	Cholesteryl eicosenoate	Cholest-5-en-3beta-yl 11Z-eicosenoic acid	Cholesterol Ester(20:1)	OWTYWMJVQZQWFH-JQTKPCACSA-N	(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (11Z)-icos-11-enoate	CE(20:1)	InChI=1S/C47H82O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h14-15,28,37-38,40-44H,7-13,16-27,29-36H2,1-6H3/b15-14-/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1	Cholesteryl 1-eicosenoic acid	1-(11-Eicosenoic acid)	Cholesterol 1-eicosenoate	Cholesterol 1-(11-eicosenoic acid	C47H82O2	Cholesterol Ester(20:1/0:0)	Cholesteryl 1-(11-eicosenoate)	Cholest-5-en-3beta-yl 11Z-eicosenoate	20:1 Cholesterol ester		chebi:17002		cas	70832-37-0;	;hmdb	HMDB05193;	;pmid	17461707	21359215	15485592	15524182	15664301;	;formula	C47H82O2;	;metacyc	Cholesterol-esters
chebi:28435		chebi:942	chebi:19393		2,6-dichlorobenzamide		2,6-dichlorobenzoic acid amide	C7H5Cl2NO	2,6-Dichlorobenzamide	NC(=O)c1c(Cl)cccc1Cl	DCB	190.02614	BAM	InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)	2,6-BAM	JHSPCUHPSIUQRB-UHFFFAOYSA-N	2,6-dichlorobenzamide		chebi:23697	chebi:22702		beilstein	1869103;	;kegg	C10934;	;formula	C7H5Cl2NO;	;cas	2008-58-4;	;pmid	16515829;	;reaxys	1869103
chebi:57762				L-valine zwitterion		KZSNJWFQEVHDMF-BYPYZUCNSA-N	L-valine	C5H11NO2	(2S)-2-azaniumyl-3-methylbutanoate	InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1	(2S)-2-ammonio-3-methylbutanoate	CC(C)[C@H]([NH3+])C([O-])=O	117.14630		chebi:59869		gmelin	2826;	;formula	C5H11NO2
chebi:88687				4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide		C=1(C=C(C=C(C1)O)CC(CCC(OCOC2C(C(C(C(O2)C(O)O)O)O)O)=O)O)O	NLJOFAILECLFIF-UHFFFAOYSA-N	434.393	InChI=1S/C18H26O12/c19-9(3-8-4-10(20)6-11(21)5-8)1-2-12(22)28-7-29-18-15(25)13(23)14(24)16(30-18)17(26)27/h4-6,9,13-21,23-27H,1-3,7H2	{[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl 5-(3,5-dihydroxyphenyl)-4-hydroxypentanoate	C18H26O12				hmdb	HMDB59974;	;pmid	22827565;	;formula	C18H26O12
chebi:115614				2-(N-[2-(1-benzotriazolyl)-1-oxoethyl]-4-methylanilino)-N-(2-furanylmethyl)-2-(3-pyridinyl)acetamide		CC1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NCC3=CC=CO3)C(=O)CN4C5=CC=CC=C5N=N4	480.519	InChI=1S/C27H24N6O3/c1-19-10-12-21(13-11-19)33(25(34)18-32-24-9-3-2-8-23(24)30-31-32)26(20-6-4-14-28-16-20)27(35)29-17-22-7-5-15-36-22/h2-16,26H,17-18H2,1H3,(H,29,35)	VMNJCMKMYUPVQX-UHFFFAOYSA-N	C27H24N6O3				lincs	LSM-27071;	;formula	C27H24N6O3
chebi:31966				pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside		3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-yl beta-D-glucopyranoside	pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside	OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O	757.66820	Bisdemalonylsalvianin	C36H37O18	Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside	InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1	MLLMLJXCGLXOIJ-AQAMAIGXSA-O				cas	168753-26-2;	;beilstein	3873730;	;kegg	C12640;	;knapsack	C00006767;	;formula	C36H37O18
chebi:67493				ombuin		BWORNNDZQGOKBY-UHFFFAOYSA-N	7,4'-di-O-methylquercetin	330.28890	InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3	COc1cc(O)c2c(c1)oc(-c1ccc(OC)c(O)c1)c(O)c2=O	3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-chromen-4-one	C17H14O7	4',7-dimethoxy-3,3',5-trihydroxyflavone	3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one		chebi:28802	chebi:23798		wikipedia	Ombuin;	;cas	529-40-8;	;cba	377475;	;formula	C17H14O7;	;lipid_maps_instance	LMPK12112652;	;agr	IND20626918;	;pmid	18384188	23186307	22673832	9690352	21504148;	;reaxys	338215
chebi:117016				2-[(3-methoxyphenyl)-oxomethyl]imino-3,4-dimethyl-5-thiazolecarboxylic acid ethyl ester		InChI=1S/C16H18N2O4S/c1-5-22-15(20)13-10(2)18(3)16(23-13)17-14(19)11-7-6-8-12(9-11)21-4/h6-9H,5H2,1-4H3	334.392	C16H18N2O4S	CCOC(=O)C1=C(N(C(=NC(=O)C2=CC(=CC=C2)OC)S1)C)C	LRGNZPRZUQBJIQ-UHFFFAOYSA-N		chebi:22723		lincs	LSM-28464;	;formula	C16H18N2O4S
chebi:29653				Neoabietic acid		Neoabietic acid	InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1	302.452	C20H30O2	CC(C)=C1CC[C@H]2C(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(O)=O)=C1	KGMSWPSAVZAMKR-ONCXSQPRSA-N				cas	471-77-2;	;kegg	C11889;	;formula	C20H30O2
chebi:125884				(1S)-1'-[2-(dimethylamino)-1-oxoethyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		C24H35N5O4	CCCNC(=O)N1CC2(CN(C2)C(=O)CN(C)C)C3=C([C@H]1CO)N(C4=C3C=CC(=C4)OC)C	InChI=1S/C24H35N5O4/c1-6-9-25-23(32)29-15-24(13-28(14-24)20(31)11-26(2)3)21-17-8-7-16(33-5)10-18(17)27(4)22(21)19(29)12-30/h7-8,10,19,30H,6,9,11-15H2,1-5H3,(H,25,32)/t19-/m1/s1	WSPIMEQWJCZEBF-LJQANCHMSA-N	457.567				lincs	LSM-37451;	;formula	C24H35N5O4
chebi:115904				1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		BCEADABJMKBPCA-ZRGWGRIASA-N	C21H34N4O4	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C21H34N4O4/c1-13(2)23-21(27)24-16-7-8-17-18(9-16)29-12-15(4)22-10-14(3)19(28-6)11-25(5)20(17)26/h7-9,13-15,19,22H,10-12H2,1-6H3,(H2,23,24,27)/t14-,15+,19-/m1/s1	406.520		chebi:24995		lincs	LSM-27361;	;formula	C21H34N4O4
chebi:109862				(2S)-2-[(4S,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C22H27N3O4S/c1-16-14-25(17(2)15-26)30(27,28)22-7-6-19(5-4-18-8-10-24-11-9-18)12-20(22)29-21(16)13-23-3/h6-12,16-17,21,23,26H,13-15H2,1-3H3/t16-,17-,21-/m0/s1	IGKRWIJRXULJPM-FIKGOQFSSA-N	C22H27N3O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@H]1CNC)[C@@H](C)CO	429.534		chebi:35618		lincs	LSM-21290;	;formula	C22H27N3O4S
chebi:64691				(11R)-dihydroartemisinic aldehyde		(11R)-dihydroartemisic aldehyde	220.35050	C15H24O	(2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanal	(11R)-dihydroartemisinic aldehyde	dihydroartemisinyl aldehyde	[H][C@@]12CCC(C)=C[C@]1([H])[C@@]([H])(CC[C@H]2C)[C@@H](C)C=O	PIUSZJFEZXYOAT-QTVXIADOSA-N	InChI=1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11-15H,4-7H2,1-3H3/t11-,12+,13+,14+,15+/m1/s1	dihydroartemisinic aldehyde		chebi:17478		patent	EP2204449	WO2007112596	US2011162097	CN101454453	US2009265804	WO2010012074;	;reaxys	7250116;	;pmid	21388533	18495659	20486073	17628838	15678372;	;formula	C15H24O;	;metacyc	CPD-7558
chebi:98255				N-[(2R,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C24H25FN4O5/c25-18-4-2-1-3-17(18)20-12-29(28-27-20)10-9-16-6-7-19(23(13-30)34-16)26-24(31)15-5-8-21-22(11-15)33-14-32-21/h1-5,8,11-12,16,19,23,30H,6-7,9-10,13-14H2,(H,26,31)/t16-,19+,23-/m0/s1	C24H25FN4O5	468.478	RQZDEGSLOUOYBH-QUZZAMIASA-N	C1C[C@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=C3F)CO)NC(=O)C4=CC5=C(C=C4)OCO5				lincs	LSM-9634;	;formula	C24H25FN4O5
chebi:84423				3-demethylubiquinol-9		ALAJATOGWWBPQT-NSCWJZNLSA-N	3-demethylubiquinol-9	783.21580	C53H82O4	COc1c(O)c(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O	InChI=1S/C53H82O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,54-56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+	3-methoxy-6-methyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzene-1,2,4-triol				metacyc	CPD-7158;	;formula	C53H82O4
chebi:89192				2-Octenedioic acid		2-Octenedioate	BNTPVRGYUHJFHN-HWKANZROSA-N	(2E)-oct-2-enedioic acid	1-Hexene-1,6-dicarboxylic acid	OC(=O)CCCC/C=C/C(O)=O	InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3+	172.179	1-Hexene-1,6-dicarboxylate	C8H12O4		chebi:27208		cas	5698-50-0;	;hmdb	HMDB00341;	;pmid	2614263	2094705;	;formula	C8H12O4
chebi:108280				N-[2-(1-pyrrolidinyl)ethyl]-8-quinolinesulfonamide		InChI=1S/C15H19N3O2S/c19-21(20,17-9-12-18-10-1-2-11-18)14-7-3-5-13-6-4-8-16-15(13)14/h3-8,17H,1-2,9-12H2	UFIOGZZRIUTCJD-UHFFFAOYSA-N	305.397	C15H19N3O2S	C1CCN(C1)CCNS(=O)(=O)C2=CC=CC3=C2N=CC=C3				lincs	LSM-19657;	;formula	C15H19N3O2S
chebi:65752				6beta,16beta-diacetoxy-25-hydroxy-3,7-dioxy-29-nordammara-1,17(20)-dien-21-oic acid		InChI=1S/C33H46O9/c1-17-22(36)13-15-31(6)24-12-11-21-25(20(29(38)39)10-9-14-30(4,5)40)23(41-18(2)34)16-32(21,7)33(24,8)28(37)27(26(17)31)42-19(3)35/h13,15,17,21,23-24,26-27,40H,9-12,14,16H2,1-8H3,(H,38,39)/b25-20-/t17-,21+,23+,24+,26-,27+,31-,32+,33-/m1/s1	[H][C@@]12CC[C@@]3([H])[C@@]4(C)C=CC(=O)[C@@H](C)[C@]4([H])[C@H](OC(C)=O)C(=O)[C@]3(C)[C@@]1(C)C[C@H](OC(C)=O)\\C2=C(\\CCCC(C)(C)O)C(O)=O	C33H46O9	(2Z)-2-[(4alpha,5alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17Z)-6,16-bis(acetyloxy)-4,8,10,14-tetramethyl-3,7-dioxogon-1-en-17-ylidene]-6-hydroxy-6-methylheptanoic acid	(4S,5S,6S,8S,9S,10R,13R,14S,16S,17Z)-6,16-diacetoxy-25-hydroxy-3,7-dioxy-29-nordammara-1,17(20)-dien-21-oic acid	WLRJWQXWJBEULT-GAZAAFLYSA-N	586.71290		chebi:20156	chebi:47622	chebi:3992	chebi:79020	chebi:35871	chebi:26878		reaxys	18842465;	;formula	C33H46O9;	;pmid	18505285
chebi:121000				2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone		CC1=NN(C(C1)(C(F)(F)F)O)C(=O)CC2=CC(=C(C=C2)OC)OC	C15H17F3N2O4	InChI=1S/C15H17F3N2O4/c1-9-8-14(22,15(16,17)18)20(19-9)13(21)7-10-4-5-11(23-2)12(6-10)24-3/h4-6,22H,7-8H2,1-3H3	LHCQUUAAJJVPSX-UHFFFAOYSA-N	346.302		chebi:51681		lincs	LSM-32443;	;formula	C15H17F3N2O4
chebi:52316				cordycepin triphosphate		Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C[C@H]1O	NLIHPCYXRYQPSD-BAJZRUMYSA-N	3'-deoxyadenosine 5'-(tetrahydrogen triphosphate)	C10H16N5O12P3	491.18160	CoTP	InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1	3'-Deoxyadenosine 5'-triphosphate		chebi:37045		cas	73-04-1;	;drugbank	DB01860;	;beilstein	1235318;	;formula	C10H16N5O12P3
chebi:127291				[(3aR,4S,9bR)-8-(1-cyclohexenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-pyridinyl)methanone		C1CCC(=CC1)C2=CC3=C(C=C2)N[C@@H]([C@@H]4[C@H]3N(CC4)C(=O)C5=CN=CC=C5)CO	IJAZKBPSGPFQSG-UEVCKROQSA-N	C24H27N3O2	389.491	InChI=1S/C24H27N3O2/c28-15-22-19-10-12-27(24(29)18-7-4-11-25-14-18)23(19)20-13-17(8-9-21(20)26-22)16-5-2-1-3-6-16/h4-5,7-9,11,13-14,19,22-23,26,28H,1-3,6,10,12,15H2/t19-,22-,23-/m1/s1				lincs	LSM-38851;	;formula	C24H27N3O2
chebi:76014				dolutegravir(1-)		InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/p-1/t10-,15+/m1/s1	C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12	418.37080	dolutegravir anion	(4R,12aS)-9-[(2,4-difluorobenzyl)carbamoyl]-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazin-7-olate	C20H18F2N3O5	RHWKPHLQXYSBKR-BMIGLBTASA-M				formula	C20H18F2N3O5
chebi:88067				(2E,5Z)-tetradecadienoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E,5Z)-tetradeca-2,5-dienoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	C35H58N7O17P3S	JVEFYXPCQBMMAA-ZMLWRGBOSA-N	2trans,5cis-tetradecadienoyl-coenzyme A	S(C(=O)\\C=C\\C/C=C\\CCCCCCCC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O	InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,14-15,22-24,28-30,34,45-46H,4-10,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b12-11-,15-14+/t24-,28-,29-,30+,34-/m1/s1	2trans,5cis-tetradecadienoyl-CoA	973.860	(2E,5Z)-tetradecadienoyl-coenzyme A		chebi:33184	chebi:51006		metacyc	CPD0-1162;	;formula	C35H58N7O17P3S
chebi:61211				beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol		beta-D-Manp-(1->4)-beta-D-GlcpA-(1->2)-alpha-D-Manp-(1->3)-beta-D-Glcp-(1->4)-alpha-D-Glcp-1-diphospho-ditrans,polycis-undecaprenol	InChI=1S/C85H140O33P2/c1-49(2)23-13-24-50(3)25-14-26-51(4)27-15-28-52(5)29-16-30-53(6)31-17-32-54(7)33-18-34-55(8)35-19-36-56(9)37-20-38-57(10)39-21-40-58(11)41-22-42-59(12)43-44-107-119(103,104)118-120(105,106)117-84-73(99)69(95)75(63(48-89)111-84)112-83-74(100)76(66(92)62(47-88)109-83)113-85-78(68(94)65(91)61(46-87)110-85)115-82-72(98)70(96)77(79(116-82)80(101)102)114-81-71(97)67(93)64(90)60(45-86)108-81/h23,25,27,29,31,33,35,37,39,41,43,60-79,81-100H,13-22,24,26,28,30,32,34,36,38,40,42,44-48H2,1-12H3,(H,101,102)(H,103,104)(H,105,106)/b50-25+,51-27+,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-/t60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71+,72-,73-,74-,75-,76+,77+,78+,79+,81+,82-,83+,84-,85-/m1/s1	C85H140O33P2	D-Man-beta-(1->4)-D-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol	XFMBRXXBELNQLT-OAHMHHMFSA-N	beta-D-mannopyranosyl-(1->4)-alpha-D-glucopyranuronosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl 3-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl] dihydrogen diphosphate	1751.94880	D-Manp-beta-(1->4)-D-GlcpA-beta-(1->2)-D-Manp-alpha-(1->3)-D-Glcp-beta-(1->4)-D-Glcp-alpha-1-diphospho-ditrans,octacis-undecaprenol	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O		chebi:26186		pmid	9537354	1657892	18854951	7683019;	;formula	C85H140O33P2
chebi:97646				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide		C27H28N4O5	NURZYHIHZDJTSB-YDGNWZKSSA-N	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCC5=CC=CC=N5	InChI=1S/C27H28N4O5/c32-16-24-27-22(13-20(35-24)14-25(33)30-15-19-3-1-2-8-29-19)21-12-18(4-5-23(21)36-27)31-26(34)11-17-6-9-28-10-7-17/h1-10,12,20,22,24,27,32H,11,13-16H2,(H,30,33)(H,31,34)/t20-,22-,24+,27+/m1/s1	488.536				lincs	LSM-9025;	;formula	C27H28N4O5
chebi:124956				[(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone		GERSETOIRBFUAZ-RNJDCESWSA-N	COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)N[C@@H]([C@H]4[C@@H]3N(CC4)C(=O)C5=CC(=CC=C5)F)CO	C28H25FN2O3	456.509	InChI=1S/C28H25FN2O3/c1-34-22-10-7-18(8-11-22)5-6-19-9-12-25-24(15-19)27-23(26(17-32)30-25)13-14-31(27)28(33)20-3-2-4-21(29)16-20/h2-4,7-12,15-16,23,26-27,30,32H,13-14,17H2,1H3/t23-,26+,27-/m0/s1				lincs	LSM-36415;	;formula	C28H25FN2O3
chebi:74137				2-hydroxypalmitoyl-CoA		InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25(45)36(50)66-20-19-39-27(46)17-18-40-34(49)31(48)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-30(61-63(51,52)53)29(47)35(60-26)44-24-43-28-32(38)41-23-42-33(28)44/h23-26,29-31,35,45,47-48H,4-22H2,1-3H3,(H,39,46)(H,40,49)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t25?,26-,29-,30-,31+,35-/m1/s1	C37H66N7O18P3S	CCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1021.94200	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxyhexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	2-hydroxypalmitoyl-coenzyme A	KCYAHSOGWAZYJF-QGGHQSAPSA-N	2-hydroxyhexadecanoyl-CoA	2-hydroxy-C16:0-CoA	2-hydroxyhexadecanoyl-coenzyme A		chebi:33184	chebi:61902	chebi:85348		formula	C37H66N7O18P3S
chebi:86975				1-hexadecanoyl-2-octadecanoyl-sn-glycerol		InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3/t35-/m0/s1	DG(16:0/18:0/0:0)	Diacylglycerol(16:0/18:0)	596.96460	1-Palmitoyl-2-stearoyl-sn-glycerol	ONCLVQFEAFTXMN-DHUJRADRSA-N	DAG(16:0/18:0)	(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl octadecanoate	C37H72O5	DG(16:0/18:0)	CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC		chebi:131416	chebi:17815		hmdb	HMDB07100;	;formula	C37H72O5;	;lipid_maps_instance	LMGL02010020
chebi:76336				trimethyl(1-methylethoxy)silane		trimethyl(1-methylethoxy)silane	Me2CH(OTMS)	i-PrOTMS	C6H16OSi	CC(C)O[Si](C)(C)C	132.27610	isopropoxy(trimethyl)silane	NNLPAMPVXAPWKG-UHFFFAOYSA-N	O-TMS-isopropanol	Isopropoxytrimethylsilane	isopropyl trimethylsilyl ether	Trimethylisopropoxysilane	trimethyl(propan-2-yloxy)silane	O-trimethylsilylisopropanol	InChI=1S/C6H16OSi/c1-6(2)7-8(3,4)5/h6H,1-5H3		chebi:47988		cas	1825-64-5;	;reaxys	1732849;	;formula	C6H16OSi
chebi:62402				Gly-Gln-Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(O)=O	C69H109N19O29	GQAGFK(5-GalO)GEQGPKGET	1668.71370	glycyl-L-glutaminyl-L-alanylglycyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	InChI=1S/C69H109N19O29/c1-33(79-63(109)40(16-20-47(74)92)80-48(93)27-72)59(105)75-28-51(96)83-43(25-35-9-4-3-5-10-35)66(112)85-38(14-13-36(26-71)116-69-58(104)57(103)56(102)45(32-89)117-69)61(107)77-30-49(94)81-41(17-21-53(98)99)64(110)84-39(15-19-46(73)91)62(108)78-31-52(97)88-24-8-12-44(88)67(113)86-37(11-6-7-23-70)60(106)76-29-50(95)82-42(18-22-54(100)101)65(111)87-55(34(2)90)68(114)115/h3-5,9-10,33-34,36-45,55-58,69,89-90,102-104H,6-8,11-32,70-72H2,1-2H3,(H2,73,91)(H2,74,92)(H,75,105)(H,76,106)(H,77,107)(H,78,108)(H,79,109)(H,80,93)(H,81,94)(H,82,95)(H,83,96)(H,84,110)(H,85,112)(H,86,113)(H,87,111)(H,98,99)(H,100,101)(H,114,115)/t33-,34+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45+,55-,56-,57-,58+,69+/m0/s1	HKBVZJJNBKXDMB-AJOWXWKBSA-N	GlyGlnAlaGlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr		chebi:24396		pmid	21423632;	;formula	C69H109N19O29
chebi:60570				alpha-D-Kdo-5P-(2->6)-beta-D-GlcNAc		3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-beta-D-glucopyranose	Kdo-5P-GlcNAc	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)CO	C16H28NO16P	521.36440	QPUMFXQBNKSZHL-BLBQGMMYSA-N	2-acetamido-2-deoxy-6-O-(3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulopyranonosyl)-beta-D-glucopyranose	InChI=1S/C16H28NO16P/c1-5(19)17-9-11(23)10(22)8(31-14(9)24)4-30-16(15(25)26)2-6(20)13(33-34(27,28)29)12(32-16)7(21)3-18/h6-14,18,20-24H,2-4H2,1H3,(H,17,19)(H,25,26)(H2,27,28,29)/t6-,7-,8-,9-,10-,11-,12-,13-,14-,16-/m1/s1				pmid	9044290;	;formula	C16H28NO16P
chebi:112145				1-[(5R,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	C27H36N4O6	512.599	InChI=1S/C27H36N4O6/c1-18-14-31(25(32)17-35-4)19(2)16-37-23-13-21(29-27(34)28-20-9-7-6-8-10-20)11-12-22(23)26(33)30(3)15-24(18)36-5/h6-13,18-19,24H,14-17H2,1-5H3,(H2,28,29,34)/t18-,19-,24+/m1/s1	HLIQDYQETVADJC-IECBHUPTSA-N		chebi:24995		lincs	LSM-23557;	;formula	C27H36N4O6
chebi:51856				methylphenidate(1+)		COC(=O)C(C1CCCC[NH2+]1)c1ccccc1	234.31414	InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/p+1	C14H20NO2	2-(2-methoxy-2-oxo-1-phenylethyl)piperidinium	DUGOZIWVEXMGBE-UHFFFAOYSA-O				formula	C14H20NO2
chebi:8234				Piperaduncin B		506.545	C29H30O8	Piperaduncin B	InChI=1S/C29H30O8/c1-29(2,34)27-23(18-14-17(28(33)36-4)11-13-19(18)30)25-22(35-3)15-21(32)24(26(25)37-27)20(31)12-10-16-8-6-5-7-9-16/h5-9,11,13-15,23,27,30,32,34H,10,12H2,1-4H3/t23-,27-/m0/s1	COC(=O)c1ccc(O)c(c1)[C@@H]1[C@H](Oc2c1c(OC)cc(O)c2C(=O)CCc1ccccc1)C(C)(C)O	KGNWKZGVYSTAOX-HOFKKMOUSA-N				cas	155023-55-5;	;kegg	C09829;	;knapsack	C00000994;	;formula	C29H30O8
chebi:91470				[5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol		465.546	InChI=1S/C25H31N5O4/c1-16-13-30(14-17(2)34-16)25-27-23-20(24(28-25)29-8-10-33-11-9-29)5-6-21(26-23)18-4-7-22(32-3)19(12-18)15-31/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m1/s1	C25H31N5O4	RFSMUFRPPYDYRD-IAGOWNOFSA-N	C[C@@H]1CN(C[C@H](O1)C)C2=NC3=C(C=CC(=N3)C4=CC(=C(C=C4)OC)CO)C(=N2)N5CCOCC5				lincs	LSM-1230;	;formula	C25H31N5O4
chebi:97444				LSM-8823		455.615	RNMVFZAVZZIVNY-MNAQKMTRSA-N	C25H33N3O3S	InChI=1S/C25H33N3O3S/c1-7-9-17-10-8-11-18(14-17)23-22-19(15-20(26-23)24(30)27(5)6)16-28(21(22)12-13-29)32(31)25(2,3)4/h7-11,14-15,21,29H,12-13,16H2,1-6H3/t21-,32-/m0/s1	CC=CC1=CC=CC(=C1)C2=C3[C@@H](N(CC3=CC(=N2)C(=O)N(C)C)[S@@](=O)C(C)(C)C)CCO				lincs	LSM-8823;	;formula	C25H33N3O3S
chebi:37163		chebi:5392	chebi:24255		glucan		glucan	glucans	Glucan	C12H22O11(C6H10O5)n				cas	9037-91-6;	;kegg	C01379;	;formula	C12H22O11(C6H10O5)n
chebi:102898				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		RRHNJWQDAKAZMZ-ODZKNYGOSA-N	C22H21F3N2O6	466.408	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)O	InChI=1S/C22H21F3N2O6/c23-22(24,25)11-1-3-12(4-2-11)26-21(31)27-13-5-6-17-15(7-13)16-8-14(9-19(29)30)32-18(10-28)20(16)33-17/h1-7,14,16,18,20,28H,8-10H2,(H,29,30)(H2,26,27,31)/t14-,16-,18-,20+/m1/s1				lincs	LSM-14244;	;formula	C22H21F3N2O6
chebi:116015				2,2,2-trifluoro-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C20H30F3N3O5S	NAKUAOPJLXDQOX-GLJUWKHASA-N	481.531	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C20H30F3N3O5S/c1-13-9-25(3)14(2)11-31-17-7-6-15(24-32(28,29)12-20(21,22)23)8-16(17)19(27)26(4)10-18(13)30-5/h6-8,13-14,18,24H,9-12H2,1-5H3/t13-,14+,18+/m1/s1		chebi:24995		lincs	LSM-27471;	;formula	C20H30F3N3O5S
chebi:118474				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		395.452	C22H25N3O4	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3	InChI=1S/C22H25N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-11,13,15,18-20,26H,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18+,19+,20-/m1/s1	OQCXBRWJDZLXCP-XFWGSAIBSA-N		chebi:25529		lincs	LSM-29923;	;formula	C22H25N3O4
chebi:73142				(S)-4-hydroxy-2-oxohexanoate		InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/p-1/t4-/m0/s1	145.13330	CC[C@H](O)CC(=O)C([O-])=O	(S)-4-hydroxy-2-oxohexanoate	(4S)-4-hydroxy-2-oxohexanoate	ALFQPWXBAWHVDP-BYPYZUCNSA-M	(4S)-4-hydroxy-2-ketohexanoate	(S)-4-hydroxy-2-ketohexanoate	C6H9O4		chebi:53800		pmid	22081904;	;formula	C6H9O4
chebi:117285				N-[(1R,3S,4aR,9aS)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C29H27ClN2O7	CZQHDZKSVGPVAK-PJDAHJOFSA-N	C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=C(C=C6)Cl	550.988	InChI=1S/C29H27ClN2O7/c30-18-4-1-16(2-5-18)13-31-27(34)12-20-11-22-21-10-19(6-8-23(21)39-28(22)26(14-33)38-20)32-29(35)17-3-7-24-25(9-17)37-15-36-24/h1-10,20,22,26,28,33H,11-15H2,(H,31,34)(H,32,35)/t20-,22+,26+,28-/m0/s1				lincs	LSM-28734;	;formula	C29H27ClN2O7
chebi:109856				2-[[2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl]thio]-6-propyl-1H-pyrimidin-4-one		YWVUMGSIQSWJPZ-UHFFFAOYSA-N	InChI=1S/C18H25N3O3S/c1-5-6-14-10-17(23)20-18(19-14)25-11-16(22)15-9-12(2)21(13(15)3)7-8-24-4/h9-10H,5-8,11H2,1-4H3,(H,19,20,23)	363.476	CCCC1=CC(=O)N=C(N1)SCC(=O)C2=C(N(C(=C2)C)CCOC)C	C18H25N3O3S		chebi:35683		lincs	LSM-21284;	;formula	C18H25N3O3S
chebi:3146				N(alpha)-t-butoxycarbonyl-L-asparagine		FYYSQDHBALBGHX-YFKPBYRVSA-N	tert-Butoxycarbonylasparagine	N2-((1,1-Dimethylethoxy)carbonyl)-L-asparagine	InChI=1S/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/t5-/m0/s1	N-(tert-Butoxycarbonyl)-L-asparagine	C9H16N2O5	N-(tert-Butoxycarbonyl)asparagine	tert-Butyloxycarbonyl-L-asparagine	tert-Butoxycarbonyl-L-asparagine	N2-((tert-Butoxy)carbonyl)-L-asparagine	Boc-Asn	N-alpha-Boc-L-asparagine	N(2)-tert-Butoxycarbonyl-L-asparagine	N(a)-tert-Butoxycarbonyl-L-asparagine	CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(O)=O	232.23370	N(2)-(tert-butoxycarbonyl)-L-asparagine				cas	7536-55-2;	;kegg	C01410;	;formula	C9H16N2O5;	;beilstein	1977963;	;reaxys	1977963;	;pmid	2272757
chebi:86360				manganese(II) sulfate		Manganese sulphate	Manganese monosulfate	manganese(2+) sulfate	[Mn++].[O-]S([O-])(=O)=O	SQQMAOCOWKFBNP-UHFFFAOYSA-L	Manganese sulfate anhydrous	MnSO4	manganese(II) sulphate	manganese(2+) sulphate	151.00100	Manganous sulfate	MnO4S	InChI=1S/Mn.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2				cas	7785-87-7;	;wikipedia	Manganese(II)_sulfate;	;reaxys	28059988	14270535	11343137;	;formula	MnO4S;	;metacyc	CPD0-1608
chebi:48622				pGpG		Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(O)=O)O[C@H]([C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O	C20H26N10O15P2	708.42636	5'-O-phosphonoguanylyl-(3'->5')-guanosine	ZEHOHLFQOXAZHX-MHARETSRSA-N	pG-G	InChI=1S/C20H26N10O15P2/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-10(32)9(31)5(43-17)1-42-47(39,40)45-12-6(2-41-46(36,37)38)44-18(11(12)33)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H,39,40)(H2,36,37,38)(H3,21,25,27,34)(H3,22,26,28,35)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1		chebi:48638		beilstein	955515;	;kegg	C18076;	;formula	C20H26N10O15P2
chebi:68942				rel-(2R,5S,7S,10S)-10-Methyl-2-[(1-methyl-1-beta-D-fucopyranosyloxy)ethyl]-6-methylenespiro[4.5]decan-7-ol		InChI=1S/C21H36O6/c1-11-6-7-15(22)12(2)21(11)9-8-14(10-21)20(4,5)27-19-18(25)17(24)16(23)13(3)26-19/h11,13-19,22-25H,2,6-10H2,1,3-5H3/t11-,13+,14+,15-,16-,17-,18+,19-,21-/m0/s1	C[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CC[C@H](O)C3=C)[C@H](O)[C@@H](O)[C@H]1O	AVQARFHINIEEIO-JBRSXYRTSA-N	384.50690	C21H36O6				pmid	22060189;	;formula	C21H36O6
chebi:74405				(R)-3-hydroxydecanoyl-CoA		InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24-,25-,26+,30-/m1/s1	(R)-3-hydroxydecanoyl-coenzyme A	HIVSMYZAMUNFKZ-PDQACDDGSA-N	937.78300	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxydecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C31H54N7O18P3S	CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:15456	chebi:86338		metacyc	CPD-12777;	;formula	C31H54N7O18P3S
chebi:108441				6-ethyl-2-thieno[2,3-b]quinolinecarboxylic acid		257.309	ZCIFZNUDMJXZDI-UHFFFAOYSA-N	InChI=1S/C14H11NO2S/c1-2-8-3-4-11-9(5-8)6-10-7-12(14(16)17)18-13(10)15-11/h3-7H,2H2,1H3,(H,16,17)	CCC1=CC2=CC3=C(N=C2C=C1)SC(=C3)C(=O)O	C14H11NO2S				lincs	LSM-19817;	;formula	C14H11NO2S
chebi:90478				L-lysine 2-naphthylamide		N-(beta-naphthyl)-L-lysinamide	Lys-2-naphthylamide	N-naphthalen-2-yl-L-lysinamide	N-lysyl-2-aminonaphthalene	271.358	L-lysine beta-naphthylamide	N-(2-naphthyl)-L-lysinamide	N(C([C@H](CCCCN)N)=O)C=1C=CC2=C(C1)C=CC=C2	Lysine-2-naphthylamide	InChI=1S/C16H21N3O/c17-10-4-3-7-15(18)16(20)19-14-9-8-12-5-1-2-6-13(12)11-14/h1-2,5-6,8-9,11,15H,3-4,7,10,17-18H2,(H,19,20)/t15-/m0/s1	C16H21N3O	QXMBQGUYVQPOCP-HNNXBMFYSA-N		chebi:22475	chebi:88330		cas	4420-88-6;	;reaxys	2381059;	;formula	C16H21N3O
chebi:27877		chebi:7134	chebi:21531		N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine		[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]2[C@@H]([C@H](C(O[C@@H]2CO)O)NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(N[C@H](C(N[C@@H](C(O)=O)C)=O)CCCC(N)C(=O)O)=O)C)C	BLHSZJFFDPSTHR-AFKGLOGUSA-N	InChI=1S/C37H61N7O21/c1-13(30(52)44-20(35(59)60)9-10-23(49)43-19(8-6-7-18(38)34(57)58)32(54)40-14(2)33(55)56)39-31(53)15(3)62-29-25(42-17(5)48)36(61)63-22(12-46)28(29)65-37-24(41-16(4)47)27(51)26(50)21(11-45)64-37/h13-15,18-22,24-29,36-37,45-46,50-51,61H,6-12,38H2,1-5H3,(H,39,53)(H,40,54)(H,41,47)(H,42,48)(H,43,49)(H,44,52)(H,55,56)(H,57,58)(H,59,60)/t13-,14+,15+,18?,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36?,37-/m0/s1	beta-GlcNAc-(1->4)-MurNAc-L-Ala-gamma-D-Glu-6-carboxy-L-Lys-D-Ala	C37H61N7O21	N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysyl-D-alanine	939.916		chebi:17149		kegg	C04904;	;formula	C37H61N7O21
chebi:72186				phosphatidylserine O-34:3(1-)		PS O-34:3	phosphatidylserine(O-34:3)	PS(O-34:3)	C40H73NO9P	742.9827	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C40H73NO9P
chebi:66874				carnosinate		InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t7-/m0/s1	carnosinate anion	225.22450	carnosinate(1-)	C9H13N4O3	N(alpha)-(beta-alanyl)-L-histidinate	CQOVPNPJLQNMDC-ZETCQYMHSA-M	(2S)-2-(beta-alanylamino)-3-(1H-imidazol-4-yl)propanoate	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C([O-])=O		chebi:59874		reaxys	6337985;	;formula	C9H13N4O3
chebi:101117				N-[3-(dimethylamino)propyl]-2-[(2R,3S,6S)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C19H31N5O5/c1-12-18(13(2)29-23-12)22-19(27)21-15-7-6-14(28-16(15)11-25)10-17(26)20-8-5-9-24(3)4/h6-7,14-16,25H,5,8-11H2,1-4H3,(H,20,26)(H2,21,22,27)/t14-,15+,16+/m1/s1	CC1=C(C(=NO1)C)NC(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCCCN(C)C	C19H31N5O5	409.481	IXKFMJFBYVYICU-PMPSAXMXSA-N				lincs	LSM-12486;	;formula	C19H31N5O5
chebi:7866				Oxymorphone hydrochloride		Numorphan	C17H19NO4.HCl	Oxymorphone hydrochloride				cas	357-07-3;	;kegg	D00844;	;formula	C17H19NO4.HCl
chebi:133700				3-(3-sulfooxyphenyl)propanoic acid anion		3-(3-sulfooxyphenyl)propanoic acid anions				formula	
chebi:63312				O-benzoylecgonine 5-carboxypentyl ester		GNC hapten	InChI=1S/C22H29NO6/c1-23-16-11-12-17(23)20(22(27)28-13-7-3-6-10-19(24)25)18(14-16)29-21(26)15-8-4-2-5-9-15/h2,4-5,8-9,16-18,20H,3,6-7,10-14H2,1H3,(H,24,25)/t16-,17+,18-,20+/m0/s1	SORJFXHTZLIBBZ-HLNWXESRSA-N	[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OCCCCCC(O)=O)N2C	ecgonine benzoate 5-carboxypentyl ester	C22H29NO6	403.46880	6-({[(R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]oct-2-yl]carbonyl}oxy)hexanoic acid	GNC		chebi:36054	chebi:25384		reaxys	9957318;	;formula	C22H29NO6;	;pmid	11469854
chebi:98361				(2S,3S,4S)-4-(hydroxymethyl)-3-[4-(3-methoxyprop-1-ynyl)phenyl]-1-(2-phenylacetyl)azetidine-2-carbonitrile		C23H22N2O3	COCC#CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2C#N)C(=O)CC3=CC=CC=C3)CO	InChI=1S/C23H22N2O3/c1-28-13-5-8-17-9-11-19(12-10-17)23-20(15-24)25(21(23)16-26)22(27)14-18-6-3-2-4-7-18/h2-4,6-7,9-12,20-21,23,26H,13-14,16H2,1H3/t20-,21-,23+/m1/s1	ZCPNEUJBLOUKDH-XPNTWCBSSA-N	374.433				lincs	LSM-9740;	;formula	C23H22N2O3
chebi:101324				N-[(1S,3R,4aS,9aR)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C1CCC(CC1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	InChI=1S/C28H32N2O7/c31-14-25-27-21(12-19(36-25)13-26(32)29-17-4-2-1-3-5-17)20-11-18(7-9-22(20)37-27)30-28(33)16-6-8-23-24(10-16)35-15-34-23/h6-11,17,19,21,25,27,31H,1-5,12-15H2,(H,29,32)(H,30,33)/t19-,21+,25+,27-/m1/s1	508.564	VAJXXPPWCPTEHE-ZPNKKQCCSA-N	C28H32N2O7				lincs	LSM-12690;	;formula	C28H32N2O7
chebi:78103				1-dodecyl-2-acetyl-sn-glycero-3-phosphocholine		C22H46NO7P	2-O-acetyl-1-O-lauryl-sn-glycero-3-phosphocholine	InChI=1S/C22H46NO7P/c1-6-7-8-9-10-11-12-13-14-15-17-27-19-22(30-21(2)24)20-29-31(25,26)28-18-16-23(3,4)5/h22H,6-20H2,1-5H3/t22-/m1/s1	1-O-dodecyl-2-acetyl-sn-glycero-3-phosphocholine	2-O-acetyl-1-O-dodecyl-sn-glycero-3-phosphocholine	(2R)-2-acetoxy-3-(dodecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	467.57690	1-lauryl-2-acetyl-sn-glycero-3-phosphocholine	Platelet-activating factor	CCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O	WNCMKZYTLBIUSK-JOCHJYFZSA-N	PC(O-12:0/2:0)		chebi:36707		pmid	10504265;	;formula	C22H46NO7P;	;lipid_maps_instance	LMGP01020009
chebi:3148				Boldine		LZJRNLRASBVRRX-ZDUSSCGKSA-N	C19H21NO4	InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1	COc1cc-2c(C[C@@H]3N(C)CCc4cc(O)c(OC)c-2c34)cc1O	Boldine	327.375				cas	476-70-0;	;lincs	LSM-2047;	;kegg	C09365;	;knapsack	C00001822	C00027304;	;formula	C19H21NO4
chebi:32682		chebi:133495		L-argininium(1+)		L-arginine cation	NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O	ODKSFYDXXFIFQN-BYPYZUCNSA-O	L-arginine	175.20906	arginine(1+)	(2S)-2-amino-5-guanidinopentanoate	InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1	L-arginine monocation	(2S)-2-azaniumyl-5-{[azaniumyl(imino)methyl]amino}pentanoate	L-argininium	C6H15N4O2	L-argininium(1+)	(2S)-2-ammonio-5-guanidiniopentanoate	(2S)-2-amino-5-(carbamimidamido)pentanoate		chebi:32696		gmelin	1345601;	;formula	C6H15N4O2
chebi:127423				2-[(3R,6aR,8S,10aR)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC=CC=C3)O)O[C@@H]1CC(=O)NC4=CC=C(C=C4)C5=CC=CC=C5	C30H32N2O5	InChI=1S/C30H32N2O5/c33-25-18-32(30(35)23-9-5-2-6-10-23)27-16-15-26(37-28(27)20-36-19-25)17-29(34)31-24-13-11-22(12-14-24)21-7-3-1-4-8-21/h1-14,25-28,33H,15-20H2,(H,31,34)/t25-,26+,27-,28+/m1/s1	KXQIJHZIPZZZSG-GCFVYEKYSA-N	500.587				lincs	LSM-38981;	;formula	C30H32N2O5
chebi:74005				8-desmethylnovobiocic acid		C21H19NO6	N-(4,7-dihydroxy-2-oxo-2H-chromen-3-yl)-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide	HVPRXGNWCQFXRR-UHFFFAOYSA-N	8-demethylnovobiocic acid	InChI=1S/C21H19NO6/c1-11(2)3-4-12-9-13(5-8-16(12)24)20(26)22-18-19(25)15-7-6-14(23)10-17(15)28-21(18)27/h3,5-10,23-25H,4H2,1-2H3,(H,22,26)	CC(C)=CCc1cc(ccc1O)C(=O)Nc1c(O)c2ccc(O)cc2oc1=O	381.37870		chebi:22702		pmid	16274243;	;formula	C21H19NO6
chebi:119703				4-[(4S,5R)-5-[[[(2-fluoroanilino)-oxomethyl]-methylamino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		InChI=1S/C31H37FN4O6S/c1-20-17-36(21(2)19-37)43(40,41)29-15-14-24(22-10-12-23(13-11-22)30(38)34(3)4)16-27(29)42-28(20)18-35(5)31(39)33-26-9-7-6-8-25(26)32/h6-16,20-21,28,37H,17-19H2,1-5H3,(H,33,39)/t20-,21+,28-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4F)[C@H](C)CO	CBIJUIOTIYQLMH-GTNJKRJXSA-N	C31H37FN4O6S	612.714				lincs	LSM-31148;	;formula	C31H37FN4O6S
chebi:34370				4,4'-Methylenebis(N,N-dimethylaniline)		CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1	C17H22N2	254.371	InChI=1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3	JNRLEMMIVRBKJE-UHFFFAOYSA-N	4,4'-Methylenebis(N,N-dimethylaniline)	Michler's base				cas	101-61-1;	;kegg	C14135;	;formula	C17H22N2
chebi:126003				1-[(3aS,4R,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-(4-morpholinyl)ethanone		COC1=CC=C(C=C1)C2=CC3=C(C=C2)N[C@H]([C@H]4[C@@H]3N(CC4)C(=O)CN5CCOCC5)CO	C25H31N3O4	437.532	InChI=1S/C25H31N3O4/c1-31-19-5-2-17(3-6-19)18-4-7-22-21(14-18)25-20(23(16-29)26-22)8-9-28(25)24(30)15-27-10-12-32-13-11-27/h2-7,14,20,23,25-26,29H,8-13,15-16H2,1H3/t20-,23-,25-/m0/s1	VBHFXKMGVUKTSE-OPHFCASCSA-N				lincs	LSM-37570;	;formula	C25H31N3O4
chebi:99078				LSM-10457		InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)28-15-8-7-14-27(28)26-13-6-5-10-23(26)20-38-29(21)18-31(3)39(35,36)25-12-9-11-24(16-25)37-4/h5-16,21-22,29,33H,17-20H2,1-4H3/t21-,22+,29-/m0/s1	C30H36N2O6S	GTRXSASKUSVSHJ-KERYWQKISA-N	552.684	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)[C@H](C)CO		chebi:35358		lincs	LSM-10457;	;formula	C30H36N2O6S
chebi:127698				(6R,7R,8S)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-[oxo(2-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		417.501	InChI=1S/C25H27N3O3/c1-17(2)6-5-7-18-9-11-19(12-10-18)24-21-14-27(15-23(30)28(21)22(24)16-29)25(31)20-8-3-4-13-26-20/h3-4,8-13,17,21-22,24,29H,6,14-16H2,1-2H3/t21-,22+,24+/m0/s1	PXGCQOQEEDCUOW-WMTXJRDZSA-N	C25H27N3O3	CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=CC=N4				lincs	LSM-39255;	;formula	C25H27N3O3
chebi:99748				N-[(2R,3S)-4-[[(2R)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide		464.580	SBBAPVWHPDIFCH-UEXGIBASSA-N	InChI=1S/C22H32N4O5S/c1-16-6-8-19(9-7-16)32(29,30)26(18(3)15-27)13-17(2)21(31-5)14-25(4)22(28)20-12-23-10-11-24-20/h6-12,17-18,21,27H,13-15H2,1-5H3/t17-,18+,21-/m0/s1	C22H32N4O5S	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H](C)[C@H](CN(C)C(=O)C2=NC=CN=C2)OC)[C@H](C)CO		chebi:35358		lincs	LSM-11127;	;formula	C22H32N4O5S
chebi:101226				1-[(5R,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	InChI=1S/C27H39N5O5/c1-16-12-32(13-20-7-8-20)17(2)15-36-23-11-21(28-27(34)29-25-18(3)30-37-19(25)4)9-10-22(23)26(33)31(5)14-24(16)35-6/h9-11,16-17,20,24H,7-8,12-15H2,1-6H3,(H2,28,29,34)/t16-,17+,24-/m0/s1	C27H39N5O5	BVCIWUWSCCLIPT-SRGWNRLKSA-N	513.630		chebi:24995		lincs	LSM-12594;	;formula	C27H39N5O5
chebi:76371				5'-IAAAGCm(1)IUp-3'		C79H97N33O55P8	Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](CO)O[C@H]([C@@H]7O)n7cnc8c(O)ncnc78)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2ccc(=O)[nH]c2=O)[C@H]1O	2636.59370	IpApApApGpCpm(1)IpUp	I-A-A-A-G-C-m(1)I-Up	IAAAGCm(1)IUp	BPMFYLUXNYHUFX-PZMHZSBWSA-N	InChI=1S/C79H97N33O55P8/c1-104-18-99-64-40(68(104)125)98-24-111(64)75-47(121)55(166-170(133,134)145-7-26-50(160-168(128,129)130)42(116)69(153-26)106-5-3-34(114)101-79(106)127)31(158-75)12-148-171(135,136)162-51-27(154-70(43(51)117)105-4-2-33(80)100-78(105)126)8-147-172(137,138)167-56-32(159-76(48(56)122)112-23-97-39-65(112)102-77(84)103-67(39)124)13-151-175(143,144)165-54-30(157-74(46(54)120)109-21-95-37-59(83)87-16-90-62(37)109)11-150-174(141,142)164-53-29(156-73(45(53)119)108-20-94-36-58(82)86-15-89-61(36)108)10-149-173(139,140)163-52-28(155-72(44(52)118)107-19-93-35-57(81)85-14-88-60(35)107)9-146-169(131,132)161-49-25(6-113)152-71(41(49)115)110-22-96-38-63(110)91-17-92-66(38)123/h2-5,14-32,41-56,69-76,113,115-122H,6-13H2,1H3,(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H2,80,100,126)(H2,81,85,88)(H2,82,86,89)(H2,83,87,90)(H,91,92,123)(H,101,114,127)(H2,128,129,130)(H3,84,102,103,124)/t25-,26-,27-,28-,29-,30-,31-,32-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,69-,70-,71-,72-,73-,74-,75-,76-/m1/s1				pmid	10411130;	;formula	C79H97N33O55P8
chebi:70034		chebi:3298		cajanol		RYYWWFXWFMYKJM-GFCCVEGCSA-N	COc1cc(O)c2C(=O)[C@H](COc2c1)c1ccc(O)cc1OC	(3S)-5-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-7-methoxy-2,3-dihydro-4H-1-benzopyran-4-one	InChI=1S/C17H16O6/c1-21-10-6-13(19)16-15(7-10)23-8-12(17(16)20)11-4-3-9(18)5-14(11)22-2/h3-7,12,18-19H,8H2,1-2H3/t12-/m1/s1	C17H16O6	316.30530		chebi:72739	chebi:72740		kegg	C10204;	;formula	C17H16O6;	;cas	61020-70-0;	;reaxys	21312882;	;knapsack	C00002513;	;pmid	21265557
chebi:17502		chebi:11625	chebi:1210	chebi:19708		2-methylpropanal oxime		2-methyl-1-propanal oxime	87.12040	1-(hydroxyimino)-2-methylpropane	isobutylaldoxime	isobutanal oxime	C4H9NO	InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3	[H]C(=NO)C(C)C	Isobutyraldehyde oxime	SYJPAKDNFZLSMV-UHFFFAOYSA-N	2-Methylpropanal oxime	N-hydroxy-2-methylpropanimine		chebi:82744		beilstein	1209325;	;cas	151-00-8;	;kegg	C03219;	;gmelin	217530;	;formula	C4H9NO
chebi:121384				6-ethoxy-3-[[2-furanylmethyl-[[1-(phenylmethyl)-5-tetrazolyl]methyl]amino]methyl]-1H-quinolin-2-one		XGZTTXGMRAOTBG-UHFFFAOYSA-N	C26H26N6O3	470.524	CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=CO3)CC4=NN=NN4CC5=CC=CC=C5	InChI=1S/C26H26N6O3/c1-2-34-22-10-11-24-20(14-22)13-21(26(33)27-24)16-31(17-23-9-6-12-35-23)18-25-28-29-30-32(25)15-19-7-4-3-5-8-19/h3-14H,2,15-18H2,1H3,(H,27,33)				lincs	LSM-32827;	;formula	C26H26N6O3
chebi:53287				poly(stearyl methacrylate) macromolecule		poly(stearylmethacrylate)	(C24H48O2)n	PSMA	poly{1-methyl-1-[(octadecyloxy)carbonyl]ethylene}	polystearylmethacrylate	poly(stearyl methacrylate)	polystearyl methacrylate				formula	(C24H48O2)n
chebi:102206				2-[(1S,3S,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		C29H28FN3O7	549.548	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	QUTKLMAKSFRFCA-QARCYOLKSA-N	InChI=1S/C29H28FN3O7/c30-21-3-1-2-4-22(21)33-29(36)32-17-6-8-23-19(10-17)20-11-18(39-26(14-34)28(20)40-23)12-27(35)31-13-16-5-7-24-25(9-16)38-15-37-24/h1-10,18,20,26,28,34H,11-15H2,(H,31,35)(H2,32,33,36)/t18-,20+,26-,28-/m0/s1				lincs	LSM-13564;	;formula	C29H28FN3O7
chebi:116194				N-[4-(4-acetyl-1-piperazinyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-carboxamide		YFMOVFMMGPQHLV-UHFFFAOYSA-N	CC(=O)N1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCCO4	C21H23N3O4	381.426	InChI=1S/C21H23N3O4/c1-15(25)23-8-10-24(11-9-23)18-5-3-17(4-6-18)22-21(26)16-2-7-19-20(14-16)28-13-12-27-19/h2-7,14H,8-13H2,1H3,(H,22,26)				lincs	LSM-27650;	;formula	C21H23N3O4
chebi:58334				cyclohexyl isocyanide(1+)		N-cyclohexylnitrilium	C7H12N	InChI=1S/C7H12N/c1-8-7-5-3-2-4-6-7/h1,7H,2-6H2/q+1	N-cyclohexylnitrilium cation	cyclohexyl isocyanide	cyclohexyl isocyanide cation	N-methylidynecyclohexanaminium	CUAGXVQIGHFUSI-UHFFFAOYSA-N	110.17690	C#[N+]C1CCCCC1				reaxys	8901866;	;formula	C7H12N
chebi:93214				N-[(4-tert-butylphenyl)methyl]-6-phenyl-3-(2-pyridinyl)-1,2,4-triazin-5-amine		C25H25N5	InChI=1S/C25H25N5/c1-25(2,3)20-14-12-18(13-15-20)17-27-24-22(19-9-5-4-6-10-19)29-30-23(28-24)21-11-7-8-16-26-21/h4-16H,17H2,1-3H3,(H,27,28,30)	395.500	SKLXOVZCZWTTRY-UHFFFAOYSA-N	CC(C)(C)C1=CC=C(C=C1)CNC2=C(N=NC(=N2)C3=CC=CC=N3)C4=CC=CC=C4				lincs	LSM-3547;	;formula	C25H25N5
chebi:77938				barbiturate(1-)		InChI=1S/C4H3N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H2,5,6,7,8,9)/q-1	2,4,6-trioxohexahydropyrimidin-5-ide	GVLZYMDNTPNTLV-UHFFFAOYSA-N	barbiturate	O=c1[cH-]c(=O)[nH]c(=O)[nH]1	127.07880	C4H3N2O3				formula	C4H3N2O3
chebi:106399				3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(3-pyridinylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)CC4=CN=CC=C4)[C@@H](C)CO	ZNOUXTLFAUQIIE-DYLHXGEVSA-N	InChI=1S/C28H31N5O3/c1-19-15-33(20(2)18-34)28(35)25-11-24(23-8-4-6-21(10-23)12-29)14-31-27(25)36-26(19)17-32(3)16-22-7-5-9-30-13-22/h4-11,13-14,19-20,26,34H,15-18H2,1-3H3/t19-,20-,26-/m0/s1	485.578	C28H31N5O3				lincs	LSM-17758;	;formula	C28H31N5O3
chebi:88120				(2R)-2-[(1R)-1-hydroxy-18-\{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl\}octadecyl]tetracosanoic acid		InChI=1S/C76H148O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-28-32-36-40-48-54-60-66-74(76(78)79)75(77)67-61-55-49-41-37-33-29-25-27-31-35-39-45-51-57-63-71-69-73(71)65-59-53-47-43-42-46-52-58-64-72-68-70(72)62-56-50-44-38-34-30-26-20-18-16-14-12-10-8-6-4-2/h70-75,77H,3-69H2,1-2H3,(H,78,79)/t70?,71?,72?,73?,74-,75-/m1/s1	C76H148O3	1109.989	VALYEMHJQUPZKY-IEAGMYRTSA-N	(2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoic acid	C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC		chebi:24654	chebi:25438		pmid	97292;	;formula	C76H148O3
chebi:70473				(+)-oxypeucedanin		QTAGQHZOLRFCBU-CYBMUJFWSA-N	C16H14O5	286.27940	CC1(C)O[C@@H]1COc1c2ccoc2cc2oc(=O)ccc12	(+)-4-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one	InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3/t13-/m1/s1				pmid	20964319;	;formula	C16H14O5
chebi:115700				3-[1-(3,5-dichlorophenyl)-5-tetrazolyl]-5-methylisoxazole		InChI=1S/C11H7Cl2N5O/c1-6-2-10(15-19-6)11-14-16-17-18(11)9-4-7(12)3-8(13)5-9/h2-5H,1H3	296.112	TWGZSIYMQDUBJP-UHFFFAOYSA-N	CC1=CC(=NO1)C2=NN=NN2C3=CC(=CC(=C3)Cl)Cl	C11H7Cl2N5O				lincs	LSM-27157;	;formula	C11H7Cl2N5O
chebi:9667				triamcinolone		InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1	triamcinolonum	[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	9alpha-fluoro-16alpha-hydroxyprednisolone	triamcinolone	triamcinolona	(11beta,16alpha)-9-fluoro-11,16,17,21-tetrahydroxypregna-1,4-diene-3,20-dione	GFNANZIMVAIWHM-OBYCQNJPSA-N	9alpha-fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregna-1,4-diene-3,20-dione	C21H27FO6	11beta,16alpha,17alpha,21-tetrahydroxy-9alpha-fluoro-1,4-pregnadiene-3,20-dione	9-fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione	Fluoxyprednisolone	9alpha-fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione	394.43390		chebi:36885	chebi:47909		wikipedia	Triamcinolone;	;kegg	D00385;	;hmdb	HMDB14758;	;formula	C21H27FO6;	;drugbank	DB00620;	;cas	124-94-7;	;patent	WO2005028495;	;pmid	23337526	22846803	19668443	15305946	7509503	23449717	23151875	11583068	23562859	23473287	23440982	23370580;	;reaxys	2341955
chebi:128633				1-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		InChI=1S/C33H56N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h15-16,18,23-27,31,38H,7-14,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25+,26+,31-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3	C33H56N4O5	LVWPDIFFHCBIRV-SQRAXXTESA-N	588.823		chebi:24995		lincs	LSM-40187;	;formula	C33H56N4O5
chebi:125802				N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		InChI=1S/C21H31N3O4/c1-3-19(26)24-17(21(18(24)15-25)16-7-5-4-6-8-16)13-22(2)20(27)14-23-9-11-28-12-10-23/h4-8,17-18,21,25H,3,9-15H2,1-2H3/t17-,18+,21-/m0/s1	389.489	YJKTZHWVYVUUOR-UEXGIBASSA-N	C21H31N3O4	CCC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C)C(=O)CN3CCOCC3				lincs	LSM-37371;	;formula	C21H31N3O4
chebi:107669				3-hydroxy-2-methyl-1-(phenylmethyl)-4-pyridinone		215.248	CC1=C(C(=O)C=CN1CC2=CC=CC=C2)O	DJXFYXVBMAAEKZ-UHFFFAOYSA-N	InChI=1S/C13H13NO2/c1-10-13(16)12(15)7-8-14(10)9-11-5-3-2-4-6-11/h2-8,16H,9H2,1H3	C13H13NO2				lincs	LSM-19048;	;formula	C13H13NO2
chebi:82267				Piperonyl sulfoxide		InChI=1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3	324.47800	C18H28O3S	ATTZFSUZZUNHBP-UHFFFAOYSA-N	CCCCCCCCS(=O)C(C)Cc1ccc2OCOc2c1				cas	120-62-7;	;kegg	C19147;	;formula	C18H28O3S
chebi:95420				(8R,9S)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)N=N2)[C@@H](C)CO	C25H37N5O5	DSHPDBIZJLDJKA-YDIMBITNSA-N	InChI=1S/C25H37N5O5/c1-18-12-30(19(2)16-31)25(32)5-4-8-29-14-21(26-27-29)17-35-24(18)15-28(3)13-20-6-7-22-23(11-20)34-10-9-33-22/h6-7,11,14,18-19,24,31H,4-5,8-10,12-13,15-17H2,1-3H3/t18-,19+,24-/m1/s1	487.593		chebi:24995		lincs	LSM-6799;	;formula	C25H37N5O5
chebi:32478				aldehydo-D-paratose		3,6-Dideoxy-D-ribo-hexose	InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6+/m1/s1	[H]C(=O)[C@H](O)C[C@H](O)[C@@H](C)O	D-ribo-2,4,5-trihydroxyhexanal	3,6-dideoxy-D-ribo-hexose	(2R,4S,5R)-2,4,5-trihydroxyhexanal	D-ribo-3,6-dideoxy-hexose	C6H12O4	GNTQICZXQYZQNE-PBXRRBTRSA-N	148.15710		chebi:63337	chebi:63335		beilstein	2323468;	;cas	5658-13-9;	;reaxys	1722256;	;formula	C6H12O4
chebi:106533				N-[(5R,6S,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C25H37N3O5/c1-6-23(29)26-19-9-10-20-21(12-19)33-15-17(3)28(24(30)11-18-7-8-18)13-16(2)22(32-5)14-27(4)25(20)31/h9-10,12,16-18,22H,6-8,11,13-15H2,1-5H3,(H,26,29)/t16-,17+,22-/m0/s1	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)CC3CC3)C)OC)C	459.579	VIFILZSBWJHORO-JKSBSHDWSA-N	C25H37N3O5		chebi:24995		lincs	LSM-17891;	;formula	C25H37N3O5
chebi:47986				silyl enol ether		[*][Si]([*])([*])O\\C([*])=C(/[*])[*]	silyl enol ethers	68.10630	C2OSiR6	silyl enol ether		chebi:47985		formula	C2OSiR6
chebi:44075		chebi:21350	chebi:44069		methyl L-leucinate		methyl (2S)-2-amino-4-methylpentanoate	InChI=1S/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t6-/m0/s1	methyl L-leucinate	C7H15NO2	leucine methyl ester	QVDXUKJJGUSGLS-LURJTMIESA-N	COC(=O)[C@@H](N)CC(C)C	145.19954	L-leucine methyl ester		chebi:25248	chebi:46874		beilstein	1722045;	;cas	2666-93-5;	;gmelin	50558;	;formula	145.19954	C7H15NO2
chebi:74740				4-methyl-pyrazole-3-carboxylic acid		InChI=1S/C5H6N2O2/c1-3-2-6-7-4(3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)	Cc1c[nH]nc1C(O)=O	126.11330	FNHVVMJBCILJGA-UHFFFAOYSA-N	C5H6N2O2	4-methyl-1H-pyrazole-3-carboxylic acid		chebi:25384		reaxys	2908;	;formula	C5H6N2O2
chebi:128220				N-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		C32H46FN3O6S	RTHCXGNRZPZERE-PKWXPSSRSA-N	619.790	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CC4	InChI=1S/C32H46FN3O6S/c1-22-18-36(23(2)21-37)32(38)29-17-27(34-43(39,40)28-13-10-26(33)11-14-28)12-15-30(29)42-24(3)7-5-6-16-41-31(22)20-35(4)19-25-8-9-25/h10-15,17,22-25,31,34,37H,5-9,16,18-21H2,1-4H3/t22-,23+,24-,31-/m0/s1		chebi:24995		lincs	LSM-39775;	;formula	C32H46FN3O6S
chebi:108953				5-phenyl-N-(3-pyridinyl)-3-isoxazolecarboxamide		C15H11N3O2	265.267	BBOYKJFHRWUCPG-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=CC(=NO2)C(=O)NC3=CN=CC=C3	InChI=1S/C15H11N3O2/c19-15(17-12-7-4-8-16-10-12)13-9-14(20-18-13)11-5-2-1-3-6-11/h1-10H,(H,17,19)				lincs	LSM-20351;	;formula	C15H11N3O2
chebi:62927				3-diphospho-1D-myo-inositol 1,4,5,6-tetrakisphosphate		3-PP-IP4	(1S,2S,3R,4S,5R,6R)-2-hydroxy-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate	660.03530	InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(26-32(11,12)13)6(28-34(17,18)19)5(27-33(14,15)16)3(1)29-36(23,24)30-35(20,21)22/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+/m0/s1	RLQGQDJUKRAXDX-UZAAGFTCSA-N	1,4,5,6-tetrakis-O-phosphono-1D-myo-inositol 3-(trihydrogen diphosphate)	C6H18O24P6	O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O		chebi:25449		formula	C6H18O24P6
chebi:18401		chebi:14779	chebi:25975		phenylacetate		135.13998	phenylacetate	WLJVXDMOQOGPHL-UHFFFAOYSA-M	phenylacetate anion	[O-]C(=O)Cc1ccccc1	phenylacetic acid anion	C8H7O2	phenylacetate(1-)	InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1	2-phenylethanoate		chebi:35757		um-bbd_compid	c0211;	;formula	C8H7O2;	;gmelin	327522;	;beilstein	3539899;	;reaxys	3539899;	;metacyc	PHENYLACETATE
chebi:89367				PC(24:1(15Z)/P-18:1(9Z))		GPCho(24:1w9/18:1w9)	C(C(COC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O)O/C=C\\CCCCCC/C=C\\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	GPCho(42:2)	InChI=1S/C50H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)56-47-49(48-58-59(53,54)57-46-44-51(3,4)5)55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h20-23,42,45,49H,6-19,24-41,43-44,46-48H2,1-5H3/b22-20-,23-21-,45-42-	C50H96NO7P	1-Nervonoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphocholine	GPCho(24:1/18:1)	PC(24:1/18:1)	PC(24:1w9/18:1w9)	Lecithin	PC(42:2)	PC(24:1n9/18:1n9)	854.275	ZLQCRABYIDJNLT-AZPQEANBSA-N	Phosphatidylcholine(24:1w9/18:1w9)	Phosphatidylcholine(42:2)	Phosphatidylcholine(24:1/18:1)	Phosphatidylcholine(24:1n9/18:1n9)	GPCho(24:1n9/18:1n9)	PC aa C42:2	trimethyl[2-({2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-3-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato}oxy)ethyl]azanium		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08820;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H96NO7P;	;pmid	24023812
chebi:89804				DG(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z)/0:0)		DG(20:3w6/20:3w6)	Diacylglycerol(40:6)	Diacylglycerol	Diglyceride	1,2-Dihomo-g-linolenoyl-rac-glycerol	Diacylglycerol(20:3/20:3)	DAG(20:3w6/20:3w6)	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	DAG(20:3n6/20:3n6)	DG(20:3/20:3)	DG(40:6)	Diacylglycerol(20:3n6/20:3n6)	(2S)-1-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,41,44H,3-10,15-16,21-22,27-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t41-/m0/s1	DAG(20:3/20:3)	1,2-Dihomo-gamma-linolenoyl-rac-glycerol	Diacylglycerol(20:3w6/20:3w6)	DG(20:3n6/20:3n6)	KQIYTEYFXBGLOT-MDOXXFDXSA-N	669.030	DAG(40:6)	C43H72O5		chebi:18035		hmdb	HMDB07488;	;pmid	20671299;	;formula	C43H72O5
chebi:16897		chebi:20927		D-erythrose 4-phosphate(2-)		[H]C(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O	C4H7O7P	InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1	198.06794	(2R,3R)-2,3-dihydroxy-4-oxobutyl phosphate	4-O-phosphonato-D-erythrose	D-erythrose 4-phosphate	NGHMDNPXVRFFGS-IUYQGCFVSA-L				beilstein	9129751;	;formula	C4H7O7P
chebi:86613				DL-threo beta-Methylaspartate		2-amino-3-methyl-butanedioic acid	2-amino-3-methylbutanedioic acid	147.053157768	2-amino-3-methyl-succinic acid	OC(=O)C(C(N)C(O)=O)C	C5H9NO4	InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)	LXRUAYBIUSUULX-UHFFFAOYSA-N		chebi:33704		formula	C5H9NO4
chebi:91663				4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one		InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2	C19H21NO4	C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O	UZHSEJADLWPNLE-UHFFFAOYSA-N	327.375				lincs	LSM-1499;	;formula	C19H21NO4
chebi:7014				mucronulatol		COc1ccc([C@H]2COc3cc(O)ccc3C2)c(OC)c1O	InChI=1S/C17H18O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3/t11-/m1/s1	NUNFZNIXYWTZMW-LLVKDONJSA-N	(-)-mucronulatol	C17H18O5	(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol	302.32180		chebi:77002		kegg	C10507;	;formula	C17H18O5;	;lipid_maps_instance	LMPK12080024;	;cas	20878-97-1;	;pmid	21214467	18538108;	;knapsack	C00002551;	;reaxys	11296967
chebi:26435				pyrimidine deoxyribonucleoside triphosphate		pyrimidine deoxyribonucleoside triphosphates		chebi:16516	chebi:26439		
chebi:64180				2-decaprenyl-6-methoxyhydroquinone		6-methoxy-2-decaprenylhydroquinone	2-decaprenyl-6-methoxy-1,4-benzoquinol	2-methoxy-6-all-trans-decaprenyl-1,4-benzoquinol	6-decaprenyl-2-methoxy-1,4-benzoquinol	LIOKNOIJMJKVCG-RDSVHMIISA-N	821.30680	InChI=1S/C57H88O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,58-59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+	2-methoxy-6-decaprenylhydroquinone	6-decaprenyl-2-methoxyhydroquinone	C57H88O3	COc1cc(O)cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O	6-all-trans-decaprenyl-2-methoxy-1,4-benzoquinol	2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-6-methoxybenzene-1,4-diol				metacyc	CPD-9869;	;formula	C57H88O3
chebi:106238				N-[[(2S,3R)-8-(2-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		C27H34FN3O5	OVFNTHNHZTZUMD-NXMSCROESA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	499.575	InChI=1S/C27H34FN3O5/c1-17-14-31(18(2)16-32)27(34)22-12-20(21-6-4-5-7-23(21)28)13-29-25(22)36-24(17)15-30(3)26(33)19-8-10-35-11-9-19/h4-7,12-13,17-19,24,32H,8-11,14-16H2,1-3H3/t17-,18+,24-/m1/s1				lincs	LSM-17599;	;formula	C27H34FN3O5
chebi:87188				Biebrich scarlet(2-)		510.50000	BYABGQJPCPYPSZ-UHFFFAOYSA-L	InChI=1S/C22H16N4O7S2/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30/h1-13,27H,(H,28,29,30)(H,31,32,33)/p-2	C22H14N4O7S2	2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzene-1-sulfonate	Biebrich scarlet dianion	Oc1ccc2ccccc2c1N=Nc1ccc(cc1S([O-])(=O)=O)N=Nc1ccc(cc1)S([O-])(=O)=O	Biebrich scarlet anion		chebi:33554		formula	C22H14N4O7S2
chebi:75517				7-O-(6-feruoylglucosyl)isoorientin		C37H38O19	(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-({6-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-D-glucopyranosyl}oxy)-4-oxo-4N-chromen-6-yl]-D-glucitol	786.68620	InChI=1S/C37H38O19/c1-51-21-8-14(2-5-17(21)40)3-7-26(43)52-13-25-30(45)33(48)35(50)37(56-25)55-23-11-22-27(19(42)10-20(53-22)15-4-6-16(39)18(41)9-15)31(46)28(23)36-34(49)32(47)29(44)24(12-38)54-36/h2-11,24-25,29-30,32-41,44-50H,12-13H2,1H3/b7-3+/t24-,25-,29-,30-,32+,33+,34-,35-,36+,37?/m1/s1	COc1cc(ccc1O)\\C=C\\C(=O)OC[C@H]1OC(Oc2cc3oc(cc(=O)c3c(O)c2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	CRZJAZVDNXUPOH-STCLERKASA-N		chebi:36087		reaxys	9607762;	;formula	C37H38O19
chebi:62954				aminocyclopyrachlor(1-)		212.61300	Nc1nc(nc(C([O-])=O)c1Cl)C1CC1	C8H7ClN3O2	InChI=1S/C8H8ClN3O2/c9-4-5(8(13)14)11-7(3-1-2-3)12-6(4)10/h3H,1-2H2,(H,13,14)(H2,10,11,12)/p-1	KWAIHLIXESXTJL-UHFFFAOYSA-M	6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylate		chebi:35757		formula	C8H7ClN3O2
chebi:19298				2,3,5-trichloro-cis,cis-muconate(2-)		243.42784	C6HCl3O4	InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-2/b3-1+,4-2-	2,3,5-trichloro-cis,cis-muconate	[O-]C(=O)C(\\Cl)=C/C(Cl)=C(/Cl)C([O-])=O	(2Z,4E)-2,3,5-trichlorohexa-2,4-dienedioate	AHDWVTPNJCBFTN-TZFCGSKZSA-L		chebi:38411		um-bbd_compid	c0487;	;kegg	C12833;	;formula	C6HCl3O4
chebi:119328				LSM-30777		486.603	QXIWLMKZHSHPSY-TYPXCFOJSA-N	C30H34N2O4	InChI=1S/C30H34N2O4/c1-21-17-32(22(2)19-33)30(35)27-16-10-9-15-26(27)25-14-8-7-13-24(25)20-36-28(21)18-31(3)29(34)23-11-5-4-6-12-23/h4-16,21-22,28,33H,17-20H2,1-3H3/t21-,22+,28-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=CC=CC=C4)[C@H](C)CO		chebi:22702		lincs	LSM-30777;	;formula	C30H34N2O4
chebi:49253				(9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid		CCCCCCCC[C@H](O)[C@H](CCCCCCCC(O)=O)OP(O)(O)=O	396.45594	InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/t16-,17-/m0/s1	(9S,10S)-10-hydroxy-9-(phosphonooxy)stearic acid	C18H37O7P	(9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid	UELBXEKQONEDKM-IRXDYDNUSA-N		chebi:36952		kegg	C15989;	;formula	C18H37O7P
chebi:131236				1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C27H39N5O4/c1-6-12-29-27(34)30-21-10-11-24-23(14-21)26(33)31(4)17-25(35-5)19(2)15-32(20(3)18-36-24)16-22-9-7-8-13-28-22/h7-11,13-14,19-20,25H,6,12,15-18H2,1-5H3,(H2,29,30,34)/t19-,20-,25+/m1/s1	FHXMSJACTAYBFY-FHAGJXEFSA-N	C27H39N5O4	497.631	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C		chebi:24995		lincs	LSM-15726;	;formula	C27H39N5O4
chebi:103914				N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-furancarboxamide		CJOWVGDYVAIVBQ-UHFFFAOYSA-N	CN(C)CCCN(C1=NC2=C(C=CC=C2S1)F)C(=O)C3=CC=CO3	347.409	C17H18FN3O2S	InChI=1S/C17H18FN3O2S/c1-20(2)9-5-10-21(16(22)13-7-4-11-23-13)17-19-15-12(18)6-3-8-14(15)24-17/h3-4,6-8,11H,5,9-10H2,1-2H3				lincs	LSM-15267;	;formula	C17H18FN3O2S
chebi:106031				4-amino-5,8-dimethoxy-2-(1,1,2,2,2-pentafluoroethyl)-3-quinolinecarbonitrile		COC1=C2C(=C(C(=NC2=C(C=C1)OC)C(C(F)(F)F)(F)F)C#N)N	347.241	C14H10F5N3O2	InChI=1S/C14H10F5N3O2/c1-23-7-3-4-8(24-2)11-9(7)10(21)6(5-20)12(22-11)13(15,16)14(17,18)19/h3-4H,1-2H3,(H2,21,22)	BGMUZNANPQUDEH-UHFFFAOYSA-N				lincs	LSM-17392;	;formula	C14H10F5N3O2
chebi:126468				(6R,7S,8S)-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C1[C@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)C3=NC=CN=C3)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F	432.448	C24H21FN4O3	RBGWWDWZZPGPAM-XJUOHMSHSA-N	InChI=1S/C24H21FN4O3/c25-18-3-1-2-17(10-18)15-4-6-16(7-5-15)23-20-12-28(13-22(31)29(20)21(23)14-30)24(32)19-11-26-8-9-27-19/h1-11,20-21,23,30H,12-14H2/t20-,21+,23-/m0/s1				lincs	LSM-38032;	;formula	C24H21FN4O3
chebi:114710				3-methoxy-N-(5-methyl-2-pyridinyl)-2-naphthalenecarboxamide		GGRHEXSJDYSXBC-UHFFFAOYSA-N	292.333	C18H16N2O2	CC1=CN=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C=C2OC	InChI=1S/C18H16N2O2/c1-12-7-8-17(19-11-12)20-18(21)15-9-13-5-3-4-6-14(13)10-16(15)22-2/h3-11H,1-2H3,(H,19,20,21)		chebi:48739		lincs	LSM-26172;	;formula	C18H16N2O2
chebi:41186				(3R,4R)-4-\{4-[3-(benzyloxy)propoxy]phenyl\}-3-(naphthalen-2-ylmethoxy)piperidine		SBQHXMHGXWOGFR-ZWXJPIIXSA-N	[H]N1C([H])([H])C([H])([H])[C@]([H])(c2c([H])c([H])c(OC([H])([H])C([H])([H])C([H])([H])OC([H])([H])c3c([H])c([H])c([H])c([H])c3[H])c([H])c2[H])[C@@]([H])(OC([H])([H])c2c([H])c([H])c3c([H])c([H])c([H])c([H])c3c2[H])C1([H])[H]	(3R,4R)-4-{4-[3-(BENZYLOXY)PROPOXY]PHENYL}-3-(2-NAPHTHYLMETHOXY)PIPERIDINE	481.62524	InChI=1S/C32H35NO3/c1-2-7-25(8-3-1)23-34-19-6-20-35-30-15-13-28(14-16-30)31-17-18-33-22-32(31)36-24-26-11-12-27-9-4-5-10-29(27)21-26/h1-5,7-16,21,31-33H,6,17-20,22-24H2/t31-,32+/m1/s1	(3R,4R)-4-{4-[3-(benzyloxy)propoxy]phenyl}-3-(naphthalen-2-ylmethoxy)piperidine	C32H35NO3				pdbechem	BNP;	;formula	C32H35NO3
chebi:117184				(3-amino-5-nitro-2-benzofuranyl)-phenylmethanone		WFHQUIDYYGWVLY-UHFFFAOYSA-N	C15H10N2O4	282.251	InChI=1S/C15H10N2O4/c16-13-11-8-10(17(19)20)6-7-12(11)21-15(13)14(18)9-4-2-1-3-5-9/h1-8H,16H2	C1=CC=C(C=C1)C(=O)C2=C(C3=C(O2)C=CC(=C3)[N+](=O)[O-])N		chebi:76224		lincs	LSM-28633;	;formula	C15H10N2O4
chebi:70216				Dichotomide VIII		C20H21N3O9	InChI=1S/C20H21N3O9/c1-6(25)11-13-10(16(27)14(22-11)19(21)30)7-3-2-4-8(12(7)23-13)31-20-18(29)17(28)15(26)9(5-24)32-20/h2-4,9,15,17-18,20,23-24,26-29H,5H2,1H3,(H2,21,30)/t9-,15-,17+,18-,20-/m1/s1	JWECGEKFHGOJMI-XJFGBDJVSA-N	447.39540	CC(=O)c1nc(C(N)=O)c(O)c2c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3[nH]c12				pmid	21090796;	;formula	C20H21N3O9
chebi:126977				[(1R)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-(4-oxanyl)methanone		COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)CC5=CC(=CC=C5)F)C(=O)C6CCOCC6)CO	IWQQPQHTVOLVIH-SANMLTNESA-N	C30H36FN3O4	521.624	InChI=1S/C30H36FN3O4/c1-37-23-5-6-24-25(16-23)32-28-26(18-35)34(29(36)21-7-13-38-14-8-21)19-30(27(24)28)9-11-33(12-10-30)17-20-3-2-4-22(31)15-20/h2-6,15-16,21,26,32,35H,7-14,17-19H2,1H3/t26-/m0/s1				lincs	LSM-38540;	;formula	C30H36FN3O4
chebi:30801				terephthalate(1-)		165.12290	KKEYFWRCBNTPAC-UHFFFAOYSA-M	4-carboxybenzoate	OC(=O)c1ccc(cc1)C([O-])=O	C8H5O4	InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1	hydrogen terephthalate		chebi:35695		beilstein	3590108;	;gmelin	328026;	;formula	C8H5O4
chebi:78136				fatty alcohol 16:0		C16H34O	242.44056	fatty alcohol 16:0	O[*]		chebi:24026		formula	C16H34O
chebi:110110				N-[[(2R,3S)-8-(2-benzofuranyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		InChI=1S/C27H31N5O6S/c1-17-12-32(18(2)15-33)27(34)21-9-20(23-10-19-7-5-6-8-22(19)37-23)11-28-26(21)38-24(17)13-31(4)39(35,36)25-14-30(3)16-29-25/h5-11,14,16-18,24,33H,12-13,15H2,1-4H3/t17-,18+,24-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC4=CC=CC=C4O3)O[C@H]1CN(C)S(=O)(=O)C5=CN(C=N5)C)[C@H](C)CO	C27H31N5O6S	553.632	QDXUGGAJHDZAHH-RHGYRFJNSA-N				lincs	LSM-21537;	;formula	C27H31N5O6S
chebi:109173				2-[bis(5-methyl-2-furanyl)methyl]-6-nitrophenol		C17H15NO5	313.305	LVYPAEPKTFJTIC-UHFFFAOYSA-N	InChI=1S/C17H15NO5/c1-10-6-8-14(22-10)16(15-9-7-11(2)23-15)12-4-3-5-13(17(12)19)18(20)21/h3-9,16,19H,1-2H3	CC1=CC=C(O1)C(C2=C(C(=CC=C2)[N+](=O)[O-])O)C3=CC=C(O3)C				lincs	LSM-20570;	;formula	C17H15NO5
chebi:70546				Pimelotides B		InChI=1S/C32H44O11/c1-15(2)30-22(37-18(5)34)17(4)31-20-23-28(14-33,38-23)25(35)32-21(31)19(27(6,41-32)40-26(32)36)16(3)12-10-8-7-9-11-13-29(42-30,43-31)39-24(20)30/h16-17,19-25,33,35H,1,7-14H2,2-6H3/t16-,17-,19-,20+,21+,22-,23+,24-,25-,27+,28+,29?,30+,31-,32+/m1/s1	[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)[C@@H](OC(C)=O)[C@@]6(O5)C(C)=C)[C@@]31[H]	C32H44O11	604.68520	SKISMDCNTKLSHQ-JZFHBIQLSA-N		chebi:25106		pmid	21049973;	;formula	C32H44O11
chebi:92097				2-[2-(5-isoquinolinylsulfonylamino)ethyl]guanidine		293.346	InChI=1S/C12H15N5O2S/c13-12(14)16-6-7-17-20(18,19)11-3-1-2-9-8-15-5-4-10(9)11/h1-5,8,17H,6-7H2,(H4,13,14,16)	C12H15N5O2S	MZNDNBFMSVMUCX-UHFFFAOYSA-N	C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN=C(N)N				lincs	LSM-2096;	;formula	C12H15N5O2S
chebi:112720				5-tert-butyl-3-(4-chlorophenyl)-N-(2-pyridinylmethyl)-7-pyrazolo[1,5-a]pyrimidinamine		391.897	SWXVTPFMCSJUME-UHFFFAOYSA-N	InChI=1S/C22H22ClN5/c1-22(2,3)19-12-20(25-13-17-6-4-5-11-24-17)28-21(27-19)18(14-26-28)15-7-9-16(23)10-8-15/h4-12,14,25H,13H2,1-3H3	CC(C)(C)C1=NC2=C(C=NN2C(=C1)NCC3=CC=CC=N3)C4=CC=C(C=C4)Cl	C22H22ClN5				lincs	LSM-24130;	;formula	C22H22ClN5
chebi:89030				DG(20:2(11Z,14Z)/18:0/0:0)		Diacylglycerol	Diglyceride	DAG(20:2w6/18:0)	DAG(38:2)	C41H76O5	DAG(20:2n6/18:0)	DAG(20:2/18:0)	Diacylglycerol(20:2n6/18:0)	DG(20:2n6/18:0)	649.041	1-Eicosadienoyl-2-stearoyl-sn-glycerol	ASDDLJYCZHQDQL-WGYNPVHSSA-N	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])O	Diacylglycerol(20:2w6/18:0)	Diacylglycerol(20:2/18:0)	DG(20:2w6/18:0)	Diacylglycerol(38:2)	InChI=1S/C41H76O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,39,42H,3-10,12,14-16,18,20-38H2,1-2H3/b13-11-,19-17-/t39-/m0/s1	DG(20:2/18:0)	DG(38:2)	(2S)-3-hydroxy-2-(octadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate		chebi:18035		hmdb	HMDB07419;	;pmid	20671299;	;formula	C41H76O5
chebi:95938				1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C20H36N6O4/c1-14(2)21-20(29)24(5)11-18-15(3)9-26(16(4)12-27)19(28)7-6-8-25-10-17(13-30-18)22-23-25/h10,14-16,18,27H,6-9,11-13H2,1-5H3,(H,21,29)/t15-,16-,18-/m0/s1	C20H36N6O4	UNRRBHFUILMFRI-BQFCYCMXSA-N	424.538	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC(C)C)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-7317;	;formula	C20H36N6O4
chebi:58730				5-carboxylatoamino-1-(5-O-phosphonato-D-ribosyl)imidazole(3-)		JHLXDWGVSYMXPL-XVFCMESISA-K	C9H11N3O9P	InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/p-3/t4-,6-,7-,8-/m1/s1	O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cncc1NC([O-])=O	N-carboxylato-1-(5-O-phosphonato-beta-D-ribofuranosyl)-1H-imidazol-5-amine	336.17210				beilstein	11853632;	;formula	C9H11N3O9P
chebi:34472				6-Hydroxyflavone		238.239	6-Hydroxy-2-phenyl-4-benzopyrone	C15H10O3	InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H	GPZYYYGYCRFPBU-UHFFFAOYSA-N	6-Hydroxyflavone	Oc1ccc2oc(cc(=O)c2c1)-c1ccccc1				cas	6665-83-4;	;kegg	C14137;	;formula	C15H10O3
chebi:98314				LSM-9693		489.516	CIBCEUNPWMQAQP-RGGPELTISA-N	C24H29F2N5O4	InChI=1S/C24H29F2N5O4/c1-29(2)10-4-9-27-23(34)21-15(13-32)19-12-30-18(5-3-6-20(30)33)22(21)31(19)24(35)28-17-11-14(25)7-8-16(17)26/h3,5-8,11,15,19,21-22,32H,4,9-10,12-13H2,1-2H3,(H,27,34)(H,28,35)/t15-,19-,21+,22+/m0/s1	CN(C)CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=O)C=CC=C3[C@H]1N2C(=O)NC4=C(C=CC(=C4)F)F)CO				lincs	LSM-9693;	;formula	C24H29F2N5O4
chebi:85416				mitomycin B		C16H19N3O6	COC1=C(C)C(=O)C2=C([C@H](COC(N)=O)[C@@]3(O)[C@@H]4[C@H](CN23)N4C)C1=O	HSDB 3419	[(1aS,8R,8aR,8bS)-8a-hydroxy-6-methoxy-1,5-dimethyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate	InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)24-3)7(5-25-15(17)22)16(23)14-8(18(14)2)4-19(10)16/h7-8,14,23H,4-5H2,1-3H3,(H2,17,22)/t7-,8-,14-,16+,18?/m0/s1	UZUUQCBCWDBYCG-DQRAMIIBSA-N	349.33860		chebi:25357	chebi:25698		formula	C16H19N3O6;	;cas	4055-40-7;	;metacyc	CPD-17521;	;reaxys	4721893;	;knapsack	C00018664;	;pmid	27289	3965712
chebi:43486				N-(1-isopropylpiperidin-4-yl)-1-(3-methoxybenzyl)-1H-indole-2-carboxamide		C25H31N3O2	[H]N(C(=O)c1c([H])c2c([H])c([H])c([H])c([H])c2n1C([H])([H])c1c([H])c([H])c([H])c(OC([H])([H])[H])c1[H])C1([H])C([H])([H])C([H])([H])N(C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]	1-(3-methoxybenzyl)-N-[1-(1-methylethyl)piperidin-4-yl]-1H-indole-2-carboxamide	GIPCBGDQVGKMPO-UHFFFAOYSA-N	405.53266	N-(1-isopropylpiperidin-4-yl)-1-(3-methoxybenzyl)-1H-indole-2-carboxamide	InChI=1S/C25H31N3O2/c1-18(2)27-13-11-21(12-14-27)26-25(29)24-16-20-8-4-5-10-23(20)28(24)17-19-7-6-9-22(15-19)30-3/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H,26,29)		chebi:46921	chebi:48613		pdbechem	IID;	;formula	C25H31N3O2
chebi:130916				(2S,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[2-(4-morpholinyl)-1-oxoethyl]-2-azetidinecarbonitrile		395.496	FZARLNUCAVCJAO-XPNTWCBSSA-N	InChI=1S/C23H29N3O3/c24-14-20-23(19-8-6-18(7-9-19)17-4-2-1-3-5-17)21(16-27)26(20)22(28)15-25-10-12-29-13-11-25/h4,6-9,20-21,23,27H,1-3,5,10-13,15-16H2/t20-,21-,23+/m1/s1	C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)CN4CCOCC4)CO	C23H29N3O3				lincs	LSM-42464;	;formula	C23H29N3O3
chebi:16445		chebi:9273	chebi:26778	chebi:15117		stipitatonic acid		InChI=1S/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)	stipitatonic acid	IECSWTFJOUGQFO-UHFFFAOYSA-N	Oc1cc(=O)c(O)cc2C(=O)OC(=O)c12	4,7-dihydroxy-1H-cyclohepta[c]furan-1,3,6-trione	208.12446	3,6-dihydroxy-5-oxocyclohepta-1,3,6-triene-1,2-dicarboxylic anhydride	Stipitatonate	C9H4O6	3,6-dihydroxy-5-oxo-1,3,6-cycloheptatriene-1,2-dicarboxylic anhydride				cas	606-39-3;	;kegg	C02080;	;formula	C9H4O6
chebi:72869				cardiolipin 52:2(2-)		C61H112O17P2	CL 52:2		chebi:62237		pmid	19656950;	;formula	C61H112O17P2
chebi:125931				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide		QOQOLXTVYWSIIG-GCKMJXCFSA-N	477.576	InChI=1S/C23H31N3O6S/c1-15-13-26(16(2)14-27)23(28)19-6-5-7-20(22(19)32-21(15)12-24-3)25-33(29,30)18-10-8-17(31-4)9-11-18/h5-11,15-16,21,24-25,27H,12-14H2,1-4H3/t15-,16+,21+/m0/s1	C23H31N3O6S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H]1CNC)[C@H](C)CO		chebi:35358		lincs	LSM-37498;	;formula	C23H31N3O6S
chebi:113824				1-[[(2R,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C29H36N4O4	InChI=1S/C29H36N4O4/c1-19-16-33(20(2)18-34)28(35)24-15-22(31(3)4)13-14-26(24)37-27(19)17-32(5)29(36)30-25-12-8-10-21-9-6-7-11-23(21)25/h6-15,19-20,27,34H,16-18H2,1-5H3,(H,30,36)/t19-,20-,27-/m0/s1	FZIWMBCZXHBNOC-OSOCVKALSA-N	504.622	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO				lincs	LSM-25256;	;formula	C29H36N4O4
chebi:97557				N-[(2R,3R,6R)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-3-ylacetamide		InChI=1S/C21H26ClN3O5S/c22-17-5-1-2-6-20(17)31(28,29)24-11-9-16-7-8-18(19(14-26)30-16)25-21(27)12-15-4-3-10-23-13-15/h1-6,10,13,16,18-19,24,26H,7-9,11-12,14H2,(H,25,27)/t16-,18-,19+/m1/s1	C1C[C@H]([C@@H](O[C@H]1CCNS(=O)(=O)C2=CC=CC=C2Cl)CO)NC(=O)CC3=CN=CC=C3	C21H26ClN3O5S	467.968	WMHOVAQHNBVIPJ-QRQLOZEOSA-N				lincs	LSM-8936;	;formula	C21H26ClN3O5S
chebi:78931				1-acyl-2-hexanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol)(1-)		CCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	1-acyl-2-hexanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol)	C16H27O13PR		chebi:57880		pmid	15247229;	;formula	C16H27O13PR
chebi:36419				4,7-phenanthroline		180.20540	InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H	C12H8N2	c1cnc2ccc3ncccc3c2c1	DATYUTWESAKQQM-UHFFFAOYSA-N	4,7-phenanthroline		chebi:36417		beilstein	126303;	;cas	230-07-9;	;gmelin	218514;	;formula	C12H8N2
chebi:96702				N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		MIOBFWIJYZOKSQ-GVNDJSPXSA-N	InChI=1S/C32H33N3O7/c1-20-16-35(21(2)18-36)32(38)25-13-22(9-10-23-7-5-6-8-26(23)39-4)15-33-30(25)42-29(20)17-34(3)31(37)24-11-12-27-28(14-24)41-19-40-27/h5-8,11-15,20-21,29,36H,16-19H2,1-4H3/t20-,21-,29-/m1/s1	571.622	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3OC)O[C@@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@H](C)CO	C32H33N3O7				lincs	LSM-8081;	;formula	C32H33N3O7
chebi:82960				raltegravir		C20H21FN6O5	raltegravir	InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)	Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C	N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(2-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}propan-2-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide	444.41630	CZFFBEXEKNGXKS-UHFFFAOYSA-N		chebi:23690		wikipedia	Raltegravir;	;lincs	LSM-5233;	;kegg	D06676;	;formula	C20H21FN6O5;	;cas	518048-05-0;	;drugbank	DB06817;	;pmid	25017682	24962031	24872134	17428043	25114168	24097843	24277175	25162819	25162818;	;reaxys	10696228
chebi:39479				butadiene		Butadien	C4H6	butadiene				formula	C4H6
chebi:118700				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide		390.477	HBUPPCLFCIMQJL-FGTMMUONSA-N	CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3	C20H30N4O4	InChI=1S/C20H30N4O4/c1-23-8-10-24(11-9-23)20(27)13-16-5-6-17(18(14-25)28-16)22-19(26)12-15-4-2-3-7-21-15/h2-4,7,16-18,25H,5-6,8-14H2,1H3,(H,22,26)/t16-,17+,18-/m1/s1				lincs	LSM-30149;	;formula	C20H30N4O4
chebi:96204				LSM-7583		InChI=1S/C22H31N5O5S/c1-6-7-17-8-18-21(23-9-17)32-19(15(2)10-27(22(18)29)16(3)13-28)11-26(5)33(30,31)20-12-25(4)14-24-20/h6-9,12,14-16,19,28H,10-11,13H2,1-5H3/t15-,16-,19+/m1/s1	C22H31N5O5S	477.579	KGPKEHLIXQTDQP-MDZRGWNJSA-N	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)S(=O)(=O)C3=CN(C=N3)C)C)[C@H](C)CO		chebi:35618		lincs	LSM-7583;	;formula	C22H31N5O5S
chebi:60707				3-[2-(trifluoromethyl)phenyl]propanoic acid		218.17250	3-[2-(trifluoromethyl)phenyl]propanoic acid	YTDVNFDGHHHPEE-UHFFFAOYSA-N	InChI=1S/C10H9F3O2/c11-10(12,13)8-4-2-1-3-7(8)5-6-9(14)15/h1-4H,5-6H2,(H,14,15)	2-(trifluoromethyl)hydrocinnamic acid	OC(=O)CCc1ccccc1C(F)(F)F	3-[2-(trifluoromethyl)phenyl]propionic acid	C10H9F3O2		chebi:25384		cas	94022-99-8;	;reaxys	8620814;	;formula	C10H9F3O2
chebi:105283				1-phenyl-5-[1-(phenylhydrazo)propylidene]-1,3-diazinane-2,4,6-trione		WEEBEFKOVKCSKD-UHFFFAOYSA-N	CCC(=C1C(=O)NC(=O)N(C1=O)C2=CC=CC=C2)NNC3=CC=CC=C3	InChI=1S/C19H18N4O3/c1-2-15(22-21-13-9-5-3-6-10-13)16-17(24)20-19(26)23(18(16)25)14-11-7-4-8-12-14/h3-12,21-22H,2H2,1H3,(H,20,24,26)	350.372	C19H18N4O3				lincs	LSM-16646;	;formula	C19H18N4O3
chebi:87481				mauveine B		Cc1ccc(Nc2cc(C)c3nc4cc(C)c(N)cc4[n+](-c4ccccc4)c3c2)cc1	C27H25N4	7-amino-1,8-dimethyl-3-(4-methylanilino)-5-phenylphenazin-5-ium	InChI=1S/C27H24N4/c1-17-9-11-20(12-10-17)29-21-13-19(3)27-26(15-21)31(22-7-5-4-6-8-22)25-16-23(28)18(2)14-24(25)30-27/h4-16H,1-3H3,(H2,28,29)/p+1	HSWLATQUKDEQDB-UHFFFAOYSA-O	405.51370				reaxys	6618268;	;formula	C27H25N4;	;pmid	17579759
chebi:69322				rel-(7R,8R,7'R,8'R)-3',4'-methylenedioxy-3,4,5,5'-tetramethoxy-7,7'-epoxylignan		COc1cc(cc(OC)c1OC)[C@@H]1O[C@H]([C@H](C)[C@H]1C)c1cc(OC)c2OCOc2c1	RKSBJQZDPAGEQW-QNLIWRIUSA-N	rel-6-[(2R,3R,4R,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-1,3-benzodioxole	C23H28O7	InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3/t12-,13-,20-,21-/m1/s1	416.46420				pmid	21846089;	;formula	C23H28O7
chebi:103282				LSM-14626		AQJORRFMBMOBOI-TXCZRRACSA-N	C19H25N3O3	InChI=1S/C19H25N3O3/c1-2-4-11-7-8-15-16-13(9-22(15)19(11)25)14(10-23)17(21-16)18(24)20-12-5-3-6-12/h2,4,7-8,12-14,16-17,21,23H,3,5-6,9-10H2,1H3,(H,20,24)/t13-,14-,16+,17-/m1/s1	343.421	CC=CC1=CC=C2[C@@H]3[C@H](CN2C1=O)[C@H]([C@@H](N3)C(=O)NC4CCC4)CO		chebi:22475		lincs	LSM-14626;	;formula	C19H25N3O3
chebi:71394				adenosine thiamine triphosphate		thiamine-ATP	Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2C)c(N)n1	InChI=1S/C22H30N9O13P3S/c1-11-15(48-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-40-45(34,35)43-47(38,39)44-46(36,37)41-7-14-17(32)18(33)22(42-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H6-,23,24,25,26,27,29,34,35,36,37,38,39)/p+1/t14-,17-,18-,22-/m1/s1	754.52000	5'-O-[{[{[(2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine	FGOYXNBJKMNPDH-SAJUPQAESA-O	C22H31N9O13P3S	ATP-thiamine	AThTP		chebi:37096		pmid	17705845	21697640	21049048	20492686	17334376	21734329	19438713;	;formula	C22H31N9O13P3S;	;metacyc	CPD0-1095
chebi:109661				3-[[[2-(3-methylphenyl)-4-quinolinyl]-oxomethyl]amino]-2-thiophenecarboxylic acid methyl ester		C23H18N2O3S	InChI=1S/C23H18N2O3S/c1-14-6-5-7-15(12-14)20-13-17(16-8-3-4-9-18(16)24-20)22(26)25-19-10-11-29-21(19)23(27)28-2/h3-13H,1-2H3,(H,25,26)	YOQUGKSHYMXJHS-UHFFFAOYSA-N	CC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=C(SC=C4)C(=O)OC	402.468				lincs	LSM-21089;	;formula	C23H18N2O3S
chebi:124135				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		C33H40N4O6	588.695	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	InChI=1S/C33H40N4O6/c1-22-19-37(23(2)21-38)32(40)18-25-17-27(34-31(39)16-24-8-6-5-7-9-24)12-15-29(25)43-30(22)20-36(3)33(41)35-26-10-13-28(42-4)14-11-26/h5-15,17,22-23,30,38H,16,18-21H2,1-4H3,(H,34,39)(H,35,41)/t22-,23-,30-/m0/s1	CGYYYKYOQGTOJG-ZRLASMASSA-N				lincs	LSM-35577;	;formula	C33H40N4O6
chebi:32531				histidinium(1+)		histidine monocation	2-ammonio-3-(1H-imidazol-3-ium-4-yl)propanoate	C6H10N3O2	156.16262	HNDVDQJCIGZPNO-UHFFFAOYSA-O	InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1	histidinium	histidinium(1+)	[NH3+]C(Cc1c[nH]c[nH+]1)C([O-])=O				formula	C6H10N3O2
chebi:66586				(7Z)-lobohedleolide		SORYERHBQFTRIK-JMQTVVQQSA-N	330.41800	[H][C@@]12OC(=O)C(=C)[C@]1([H])CC\\C(C)=C\\CC\\C(=C\\CC\\C(C)=C\\2)C(O)=O	(3aS,6E,10Z,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,9,12,13,15a-decahydrocyclotetradeca[b]furan-10-carboxylic acid	C20H26O4	InChI=1S/C20H26O4/c1-13-6-4-8-16(19(21)22)9-5-7-14(2)12-18-17(11-10-13)15(3)20(23)24-18/h6,9,12,17-18H,3-5,7-8,10-11H2,1-2H3,(H,21,22)/b13-6+,14-12+,16-9-/t17-,18-/m0/s1		chebi:37581	chebi:25384		pmid	10785433;	;formula	C20H26O4;	;reaxys	4709575
chebi:16870		chebi:14343	chebi:55397	chebi:10646	chebi:76433	chebi:26697	chebi:12841	chebi:12847	chebi:41458		choline alfoscerate		Glycerophosphate de choline	Glycerol-3-phosphatidylcholine	sn-glycerol 3-phosphocholine	sn-3-GPC	Cholini glycerophosphas	alfoscerate de choline	choline alfoscerate	L-alpha-Glycerophosphorylcholine	glycerol-3-phosphocholine	Glycerophosphocholine	L-Choline hydroxide 2,3-dihydroxypropyl hydrogen phosphate inner salt	sn-Glycero-3-phosphocholine	Glycerophosphorylcholine	SUHOQUVVVLNYQR-MRVPVSSYSA-N	C8H20NO6P	alpha-Glycerophosphorylcholine	2-{[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryloxy}-N,N,N-trimethylethanaminium	InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1	257.22130	(2R)-2,3-dihydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate	Choline glycerophosphate	sn-glycero-3-phosphocholine	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO	(2R)-2,3-dihydroxypropyl 2-(trimethylammonio)ethyl phosphate	cholini alfosceras	GPCho	Glycerol phosphorylcholine	alfoscerato de colina	Glicerofosfato de colina	Choline alphoscerate	L-alpha-Glycerophosphocholine		chebi:36700		wikipedia	Alpha-GPC;	;beilstein	6062450;	;pdbechem	CH5;	;kegg	C00670	D07349;	;hmdb	HMDB00086;	;formula	C8H20NO6P;	;cas	28319-77-9;	;drugbank	DB04660;	;reaxys	3908444;	;pmid	22679745	23528493	21165396	22959283	6420466	24156263	23314552	23268258	23387341	22191561	23013274	24166560	21195433	23244432	22677751;	;metacyc	L-1-GLYCERO-PHOSPHORYLCHOLINE
chebi:36211				2-hydroxylauric acid		2-hydroxydodecanoic acid	CCCCCCCCCCC(O)C(O)=O	alpha-hydroxy lauric acid	216.31716	C12H24O3	YDZIJQXINJLRLL-UHFFFAOYSA-N	InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)	2-hydroxy-dodecanoic acid	2-hydroxylauric acid		chebi:10283	chebi:49302		beilstein	1724284;	;formula	C12H24O3;	;gmelin	1323018;	;lipid_maps_instance	LMFA01050036;	;cas	2984-55-6;	;pmid	16396109
chebi:61706				dinoflagellate luciferin(2-)		(1S,2S,3S)-1-carboxylato-3-(2-carboxylatoethyl)-12-ethyl-2,8,13,18-tetramethyl-17-vinyl-1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(2)-dione	C33H38N4O6	QUHVVVWAQMRCSJ-IXXPHHLHSA-L	InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/p-2/b30-21-/t15-,20-,25?,29-/m0/s1	586.67800	[H][C@@]1(N\\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\\CC(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O	(2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methylpyrrolidine-2-carboxylate	(2S,3S,4S,5Z)-4-(2-carboxylatoethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methyl-L-prolinate		chebi:28965		metacyc	CPD-13067;	;formula	C33H38N4O6
chebi:100573				LSM-11947		CCC1=CSC(=N1)N2[C@@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C=CC)CO	SLFKQKCTISPXPS-KZNAEPCWSA-N	339.456	C19H21N3OS	InChI=1S/C19H21N3OS/c1-3-5-13-6-8-14(9-7-13)18-16(10-20)22(17(18)11-23)19-21-15(4-2)12-24-19/h3,5-9,12,16-18,23H,4,11H2,1-2H3/t16-,17-,18-/m1/s1				lincs	LSM-11947;	;formula	C19H21N3OS
chebi:42487				iodoethane		IODOETHANE	HVTICUPFWKNHNG-UHFFFAOYSA-N	CCI	InChI=1S/C2H5I/c1-2-3/h2H2,1H3	ethyl iodide	monoiodoethane	iodoethane	C2H5I	155.96557				wikipedia	Iodoethane;	;pdbechem	ETI;	;formula	C2H5I;	;cas	75-03-6;	;reaxys	505934;	;pmid	24061544	24188839;	;metacyc	IODOETHANE
chebi:112691				4-[1-(dimethylamino)-2-(4-methyl-1-piperazinyl)ethylidene]-2-phenyl-5-oxazolone		C18H24N4O2	InChI=1S/C18H24N4O2/c1-20(2)15(13-22-11-9-21(3)10-12-22)16-18(23)24-17(19-16)14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3	IESPXOJBGIZSPC-UHFFFAOYSA-N	CN1CCN(CC1)CC(=C2C(=O)OC(=N2)C3=CC=CC=C3)N(C)C	328.409				lincs	LSM-24101;	;formula	C18H24N4O2
chebi:105176				2-(2,3-dimethylanilino)-N-(2,3-dimethylphenyl)acetamide		VMBKWMXOXXGBLN-UHFFFAOYSA-N	C18H22N2O	CC1=C(C(=CC=C1)NCC(=O)NC2=CC=CC(=C2C)C)C	282.381	InChI=1S/C18H22N2O/c1-12-7-5-9-16(14(12)3)19-11-18(21)20-17-10-6-8-13(2)15(17)4/h5-10,19H,11H2,1-4H3,(H,20,21)		chebi:22475		lincs	LSM-16539;	;formula	C18H22N2O
chebi:85971				D-arabinofuranose 5-phosphate(2-)		C5H9O8P	KTVPXOYAKDPRHY-ZRMNMSDTSA-L	5-O-phosphonato-D-arabinofuranose	228.09500	InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+,5?/m1/s1	D-arabinofuranose 5-phosphate	OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O				reaxys	4697752;	;formula	C5H9O8P;	;pmid	19914588
chebi:98329				2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-pyridin-3-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide		C1=CC=C(C=C1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)CC3=CN=CC=C3	XLYDKAUYLYXOHP-QYZOEREBSA-N	C21H23N3O4	InChI=1S/C21H23N3O4/c25-14-19-18(24-20(26)11-15-5-4-10-22-13-15)9-8-17(28-19)12-21(27)23-16-6-2-1-3-7-16/h1-10,13,17-19,25H,11-12,14H2,(H,23,27)(H,24,26)/t17-,18+,19+/m1/s1	381.426		chebi:13248		lincs	LSM-9708;	;formula	C21H23N3O4
chebi:88680				PI(20:0/18:2(9Z,12Z))		InChI=1S/C47H87O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,39,42-47,50-54H,3-11,13,15-17,19-20,22-38H2,1-2H3,(H,55,56)/b14-12-,21-18-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	PIno(20:0/18:2)	Phosphatidylinositol(20:0/18:2n6)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	PI(20:0/18:2n6)	PI(38:2)	PIno(20:0/18:2w6)	C47H87O13P	PI(20:0/18:2)	[(2R)-3-(icosanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	Phosphatidylinositol(20:0/18:2w6)	Phosphatidylinositol(20:0/18:2)	1-Arachidonyl-2-linoleoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(38:2)	PIno(38:2)	PIno(20:0/18:2n6)	PI(20:0/18:2w6)	891.161	IDCPFVSWORDTJS-CKXJZSFQSA-N	1-Eicosanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09867;	;metacyc	Phosphatidylinositols;	;formula	C47H87O13P;	;pmid	20671299
chebi:66638				nothramicin		InChI=1S/C30H37NO11/c1-12-26(36)29(2,31(4)5)11-17(41-12)42-25-19-14(27(37)30(3,38)28(25)40-7)10-13-18(23(19)34)24(35)20-15(32)8-9-16(39-6)21(20)22(13)33/h8-10,12,17,25-28,32,34,36-38H,11H2,1-7H3	3,4,10,12-tetrahydroxy-2,7-dimethoxy-3-methyl-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-(dimethylamino)-3-methylhexopyranoside	587.61490	C30H37NO11	COC1C(OC2CC(C)(C(O)C(C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)ccc(OC)c4C(=O)c3cc2C(O)C1(C)O	XXHMZNPASHQZPM-UHFFFAOYSA-N		chebi:35618	chebi:32876		cas	205752-47-2;	;pmid	9544933;	;formula	C30H37NO11
chebi:122911				N-[(1S,3S,4aR,9aS)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C29H27FN2O7	HIMABYNGDRMZAM-HYRFHYEVSA-N	InChI=1S/C29H27FN2O7/c30-18-3-1-2-16(8-18)13-31-27(34)12-20-11-22-21-10-19(5-7-23(21)39-28(22)26(14-33)38-20)32-29(35)17-4-6-24-25(9-17)37-15-36-24/h1-10,20,22,26,28,33H,11-15H2,(H,31,34)(H,32,35)/t20-,22+,26-,28-/m0/s1	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC(=CC=C6)F	534.533				lincs	LSM-34354;	;formula	C29H27FN2O7
chebi:59882				alpha-D-fructuronate		C6H9O7	InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6+/m1/s1	193.13150	OC[C@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O	PTCIWUZVDIQTOW-SYXVZTBSSA-M	alpha-D-fructofuranuronate		chebi:59863		beilstein	5270986;	;formula	C6H9O7
chebi:95722				N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		538.683	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO	C24H34N4O6S2	InChI=1S/C24H34N4O6S2/c1-17(2)7-8-20-9-10-23-21(11-20)34-22(18(3)12-28(19(4)15-29)35(23,30)31)13-27(6)36(32,33)24-14-26(5)16-25-24/h9-11,14,16-19,22,29H,12-13,15H2,1-6H3/t18-,19+,22-/m1/s1	MFJAJISBYJYJML-XQBPLPMBSA-N		chebi:35618		lincs	LSM-7101;	;formula	C24H34N4O6S2
chebi:74199				N-(2-hydroxyhenicosanoyl)-4-hydroxy-15-methylhexadecasphinganine		InChI=1S/C38H77NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-36(42)38(44)39-34(32-40)37(43)35(41)30-27-24-21-19-18-20-23-26-29-33(2)3/h33-37,40-43H,4-32H2,1-3H3,(H,39,44)/t34-,35+,36?,37-/m0/s1	BBGJKASZUCGLAG-FXKDJHKMSA-N	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]henicosanamide	CCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	C38H77NO5	628.02170	N-(2-hydroxyheneicosanoyl)-4-hydroxy-15-methylhexadecahydrosphingosine		chebi:71234		formula	C38H77NO5
chebi:123095				2-[(1R,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CN(C)C	InChI=1S/C26H33N3O5/c1-16(17-7-5-4-6-8-17)27-24(31)13-19-12-21-20-11-18(28-25(32)14-29(2)3)9-10-22(20)34-26(21)23(15-30)33-19/h4-11,16,19,21,23,26,30H,12-15H2,1-3H3,(H,27,31)(H,28,32)/t16-,19-,21-,23+,26+/m0/s1	467.558	C26H33N3O5	DDTMCUFVLBWJID-NYKLVWHYSA-N		chebi:22475		lincs	LSM-34538;	;formula	C26H33N3O5
chebi:93673				3-[[4-(dimethylamino)-1-naphthalenyl]methylidene]-1H-indol-2-one		InChI=1S/C21H18N2O/c1-23(2)20-12-11-14(15-7-3-4-9-17(15)20)13-18-16-8-5-6-10-19(16)22-21(18)24/h3-13H,1-2H3,(H,22,24)	314.381	VFCXONOPGCDDBQ-UHFFFAOYSA-N	CN(C)C1=CC=C(C2=CC=CC=C21)C=C3C4=CC=CC=C4NC3=O	C21H18N2O				lincs	LSM-4149;	;formula	C21H18N2O
chebi:80220				3-Methyl-1-hydroxybutyl-ThPP		3-Methyl-1-hydroxybutyl-TPP	InChI=1S/C17H28N4O8P2S/c1-10(2)7-14(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)15(32-17)5-6-28-31(26,27)29-30(23,24)25/h8,10,14,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1	511.44700	CC(C)CC(O)c1sc(CCOP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N	OZAWOYZVNPQFFO-UHFFFAOYSA-O	C17H29N4O8P2S				kegg	C15974;	;formula	C17H29N4O8P2S
chebi:113690				4-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(1-oxo-2-phenylethyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid		VWLXYKZHRWDJAR-HFZPWKHCSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	573.681	InChI=1S/C33H39N3O6/c1-22-18-36(23(2)21-37)32(39)17-27-16-28(34-31(38)15-24-7-5-4-6-8-24)13-14-29(27)42-30(22)20-35(3)19-25-9-11-26(12-10-25)33(40)41/h4-14,16,22-23,30,37H,15,17-21H2,1-3H3,(H,34,38)(H,40,41)/t22-,23+,30+/m1/s1	C33H39N3O6		chebi:22160		lincs	LSM-25122;	;formula	C33H39N3O6
chebi:26825				sulfobenzoic acid		sulfobenzoic acids		chebi:33555	chebi:22723		formula	
chebi:130840				1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone		C29H33N3O3	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)C(=O)CC5=CC=NC=C5	InChI=1S/C29H33N3O3/c1-35-25-10-8-23(9-11-25)22-4-6-24(7-5-22)29-26-19-31(16-2-3-17-32(26)27(29)20-33)28(34)18-21-12-14-30-15-13-21/h4-15,26-27,29,33H,2-3,16-20H2,1H3/t26-,27-,29+/m1/s1	471.592	GNCMCFQFNIRUHR-QQJNOOCOSA-N				lincs	LSM-42389;	;formula	C29H33N3O3
chebi:61237				3-methylflavone-8-carboxylic acid		KMMBBZOSQNLLMN-UHFFFAOYSA-N	Cc1c(oc2c(cccc2c1=O)C(O)=O)-c1ccccc1	280.27480	8-carboxy-3-methylflavone	C17H12O4	3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid	InChI=1S/C17H12O4/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11/h2-9H,1H3,(H,19,20)	3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylic acid		chebi:35871		cas	3468-01-7;	;patent	US3350411;	;reaxys	1433509;	;formula	C17H12O4;	;pmid	167667	2838033	1243078	21202344
chebi:91380				2-[4-(4-hydroxy-1-piperidinyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone		CN1C2=CC=CC=C2C(=O)N(C3=CN=C(N=C31)NC4=CC=C(C=C4)N5CCC(CC5)O)C	430.503	C24H26N6O2	DFQAJLQXPSPNJE-UHFFFAOYSA-N	InChI=1S/C24H26N6O2/c1-28-20-6-4-3-5-19(20)23(32)29(2)21-15-25-24(27-22(21)28)26-16-7-9-17(10-8-16)30-13-11-18(31)12-14-30/h3-10,15,18,31H,11-14H2,1-2H3,(H,25,26,27)				lincs	LSM-1106;	;formula	C24H26N6O2
chebi:84327				torin 1		CCC(=O)N1CCN(CC1)c1ccc(cc1C(F)(F)F)-n1c2c(ccc1=O)cnc1ccc(cc21)-c1cnc2ccccc2c1	1-[4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one	InChI=1S/C35H28F3N5O2/c1-2-32(44)42-15-13-41(14-16-42)31-11-9-26(19-28(31)35(36,37)38)43-33(45)12-8-24-20-40-30-10-7-22(18-27(30)34(24)43)25-17-23-5-3-4-6-29(23)39-21-25/h3-12,17-21H,2,13-16H2,1H3	607.62430	torin1	AKCRNFFTGXBONI-UHFFFAOYSA-N	C35H28F3N5O2				lincs	LSM-1079;	;reaxys	20268275;	;formula	C35H28F3N5O2;	;pmid	24424027	20860370	25339775
chebi:104110				N-(2-chloro-4-nitrophenyl)-2-(3-methyl-1-pyridin-1-iumyl)acetamide		InChI=1S/C14H12ClN3O3/c1-10-3-2-6-17(8-10)9-14(19)16-13-5-4-11(18(20)21)7-12(13)15/h2-8H,9H2,1H3/p+1	UGSNLUMKMRAPPZ-UHFFFAOYSA-O	CC1=C[N+](=CC=C1)CC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl	306.725	C14H13ClN3O3				lincs	LSM-15468;	;formula	C14H13ClN3O3
chebi:61663				alpha-D-Manp-(1->3)-alpha-D-Manp		C12H22O11	3-alpha-D-mannopyranosyl-alpha-D-mannopyranose	3-O-(alpha-D-mannopyranosyl)-alpha-D-mannopyranoside	alpha-D-Man-(1->3)-alpha-D-Man	3-O-alpha-D-mannopyranosyl-alpha-D-mannopyranose	alpha-D-mannosyl-(1->3)-alpha-D-mannose	342.29650	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m1/s1	QIGJYVCQYDKYDW-LBGGPIGOSA-N	OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O				reaxys	1435322;	;formula	C12H22O11
chebi:131585				phosphatidylethanolamine 39:3 zwitterion		C44H82NO8P	PE(39:3) zwitterion	PE 39:3 zwitterion	784.0975	phosphatidylethanolamine(39:3) zwitterion	[C@@H](COC(=O)*)(COP(OCC[NH3+])(=O)[O-])OC(=O)*		chebi:64612		pmid	25502724;	;formula	C44H82NO8P
chebi:16945		chebi:26615	chebi:15069	chebi:9064		scytalone		C10H10O4	OC1CC(=O)c2c(O)cc(O)cc2C1	InChI=1S/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2	Scytalone	RTWVXIIKUFSDJB-UHFFFAOYSA-N	3,6,8-trihydroxy-3,4-dihydronaphthalen-1(2H)-one	194.18400	scytalone	3,4-Dihydro-3,6,8-trihydoroxy-1(2H)-napthalenone		chebi:55380	chebi:3992	chebi:76224		cas	49598-85-8;	;kegg	C00779;	;reaxys	2050731;	;formula	C10H10O4
chebi:421840				O-methylsalicylic acid		2-Anisic acid	o-anisic acid	o-Methoxybenzoic acid	C8H8O3	InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)	ILUJQPXNXACGAN-UHFFFAOYSA-N	152.14730	2-methoxybenzoic acid	COc1ccccc1C(O)=O	2-Methoxy-benzoic acid	ortho-methoxybenzoic acid	Salicylic acid methyl ether		chebi:25238		wikipedia	O-Methoxybenzoic_acid	2-Methoxybenzoic_acid;	;cas	579-75-9;	;hmdb	HMDB32604;	;formula	C8H8O3;	;beilstein	509929;	;reaxys	509929;	;pmid	1650428	9252874	3425858
chebi:53340				polyvanadate		polyvanadates	(O4V)n				formula	(O4V)n
chebi:111815				1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		ROWKUSIEMFYXMA-CUAXAMRHSA-N	InChI=1S/C30H37N5O7/c1-17-12-35(18(2)15-36)29(37)22-7-6-8-23(31-30(38)32-27-19(3)33-42-20(27)4)28(22)41-26(17)14-34(5)13-21-9-10-24-25(11-21)40-16-39-24/h6-11,17-18,26,36H,12-16H2,1-5H3,(H2,31,32,38)/t17-,18+,26+/m0/s1	C30H37N5O7	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	579.645				lincs	LSM-23228;	;formula	C30H37N5O7
chebi:96369				2-[[[(4S,5R)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C29H33FN2O6S/c1-19-15-32(20(2)18-33)39(36,37)28-13-10-22(21-8-11-24(30)12-9-21)14-26(28)38-27(19)17-31(3)16-23-6-4-5-7-25(23)29(34)35/h4-14,19-20,27,33H,15-18H2,1-3H3,(H,34,35)/t19-,20+,27-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC=CC=C4C(=O)O)[C@H](C)CO	556.648	KSASPYMRGHUFQD-VKIDHGPPSA-N	C29H33FN2O6S		chebi:22723		lincs	LSM-7748;	;formula	C29H33FN2O6S
chebi:96066				N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-(1-piperidinyl)propanamide		C28H42N4O4	VKSOWNIUNHUMMN-SGIRGMQISA-N	CCCC#CC1=CC2=C(N=C1)O[C@@H]([C@H](CN(C2=O)[C@H](C)CO)C)CN(C)C(=O)CCN3CCCCC3	InChI=1S/C28H42N4O4/c1-5-6-8-11-23-16-24-27(29-17-23)36-25(21(2)18-32(28(24)35)22(3)20-33)19-30(4)26(34)12-15-31-13-9-7-10-14-31/h16-17,21-22,25,33H,5-7,9-10,12-15,18-20H2,1-4H3/t21-,22+,25+/m0/s1	498.659				lincs	LSM-7445;	;formula	C28H42N4O4
chebi:72412				lysophosphatidylserine 20:1(1-)		Lyso-PS(20:1)	LPS(20:1)	550.6450	C26H49NO9P	LPS 20:1	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	lysophosphatidylserine(20:1)		chebi:68497		formula	C26H49NO9P
chebi:35932				3-methyl-2-oxovaleric acid		alpha-oxo-beta-methylvaleric acid	alpha-Oxo-beta-methylvaleric acid	2-Oxo-3-methylvaleric acid	2-Oxo-3-methylpentanoic acid	2-Oxo-3-methylvalerate	2-oxokolavenic acid	JVQYSWDUAOAHFM-UHFFFAOYSA-N	2-Oxo-3-methyl-n-valeric acid	3-methyl-2-oxovaleric acid	ketoisoleucine	3-Methyl-2-oxopentanoic acid	alpha-oxo-beta-methyl-n-valeric acid	3-ethyl-3-methylpyruvic acid	alpha-keto-beta-methylvaleric acid	2-Oxoisoleucine	3-methyl-2-oxopentanoic acid	alpha-keto-beta-methyl-n-valeric acid	CCC(C)C(=O)C(O)=O	InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)	130.14180	C6H10O3		chebi:35910		cas	1460-34-0;	;kegg	C03465;	;hmdb	HMDB00491;	;gmelin	971983;	;formula	C6H10O3;	;beilstein	1098987;	;pmid	759179	1638756	17190852;	;reaxys	1098987
chebi:84419				1-palmitoleoyl-2-linoleoyl-sn-glycerol		DAG(16:1n7/18:2n6)	DAG(34:3)	C37H66O5	BHGPPCIWDXQOMA-IXDOJJAKSA-N	Diacylglycerol(16:1n7/18:2n6)	DAG(16:1w7/18:2w6)	DG(16:1n7/18:2n6)	DG(16:1(9Z)/18:2(9Z,12Z)/0:0)	Diacylglycerol(16:1w7/18:2w6)	Diacylglycerol(16:1/18:2)	CCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	1-(9Z-hexadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycerol	(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate	DAG(16:1/18:2)	InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,35,38H,3-10,12,15,19-34H2,1-2H3/b13-11-,16-14-,18-17-/t35-/m0/s1	DG(16:1/18:2/0:0)	590.91690		chebi:17815		hmdb	HMDB07132;	;formula	C37H66O5;	;lipid_maps_instance	LMGL02010031
chebi:91540				LSM-1328		297.367	FYGREZKTJIXWIH-UHFFFAOYSA-N	C19H20FNO	InChI=1S/C19H20FNO/c20-9-3-1-2-8(6-9)4-5-21-18-14-10-7-11-13-12(10)15(18)17(13)19(21,22)16(11)14/h1-3,6,10-18,22H,4-5,7H2	C1C2C3C4C1C5C2C6C3C4C5(N6CCC7=CC(=CC=C7)F)O				lincs	LSM-1328;	;formula	C19H20FNO
chebi:87278				ethyl 2-phenylethyl dimethylmalonate		InChI=1S/C15H20O4/c1-4-18-13(16)15(2,3)14(17)19-11-10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3	FEOPIDQCBSIXGZ-UHFFFAOYSA-N	264.31690	C15H20O4	CCOC(=O)C(C)(C)C(=O)OCCc1ccccc1	ethyl 2-phenylethyl dimethylpropanedioate				formula	C15H20O4
chebi:82492				N-Methylolacrylamide		OCNC(=O)C=C	101.10390	CNCOEDDPFOAUMB-UHFFFAOYSA-N	InChI=1S/C4H7NO2/c1-2-4(7)5-3-6/h2,6H,1,3H2,(H,5,7)	N-(Hydroxymethyl)acrylamide	C4H7NO2		chebi:37622		cas	924-42-5;	;kegg	C19456;	;formula	C4H7NO2
chebi:59214				cefpiramide(1-)		C25H23N8O7S2	(6R,7R)-7-{[(2R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	cefpiramide anion	PWAUCHMQEXVFJR-PMAPCBKXSA-M	InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/p-1/t17-,18-,23-/m1/s1	7beta-[(2R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylate	611.63000	[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)c1cnc(C)cc1O)c1ccc(O)cc1)C([O-])=O		chebi:52440		formula	C25H23N8O7S2
chebi:37290				1-(phosphoribosyl)imidazolecarboxamide		1-(phosphoribosyl)imidazolecarboxamides		chebi:26556		formula	
chebi:93596				1-[2-[[[4-(dimethylamino)anilino]-oxomethyl]amino]-2-methyl-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester		InChI=1S/C21H32N4O4/c1-6-29-18(26)15-11-13-25(14-12-15)19(27)21(2,3)23-20(28)22-16-7-9-17(10-8-16)24(4)5/h7-10,15H,6,11-14H2,1-5H3,(H2,22,23,28)	CCOC(=O)C1CCN(CC1)C(=O)C(C)(C)NC(=O)NC2=CC=C(C=C2)N(C)C	C21H32N4O4	UHRURSJIJOASOW-UHFFFAOYSA-N	404.504		chebi:51569		lincs	LSM-4050;	;formula	C21H32N4O4
chebi:126321				1-[(2S,3S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-1-oxoethyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone		CCC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)CN3CCOCC3)C4=CC=CC=C4)CO	C21H29N3O4	BPUIWZWXAYCJKI-XLIONFOSSA-N	387.473	InChI=1S/C21H29N3O4/c1-2-18(26)24-17(13-25)20(16-6-4-3-5-7-16)21(24)14-23(15-21)19(27)12-22-8-10-28-11-9-22/h3-7,17,20,25H,2,8-15H2,1H3/t17-,20+/m1/s1				lincs	LSM-37887;	;formula	C21H29N3O4
chebi:52673				Alexa Fluor 555		4-(6-amino-3-imino-4,5-disulfo-3H-xanthen-9-yl)benzene-1,3-dicarboxylic acid	IGAZHQIYONOHQN-UHFFFAOYSA-N	C21H14N2O11S2	InChI=1S/C21H14N2O11S2/c22-13-5-3-10-15(9-2-1-8(20(24)25)7-12(9)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7,22H,23H2,(H,24,25)(H,26,27)(H,28,29,30)(H,31,32,33)	534.47300	Nc1ccc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3ccc(=N)c(c3oc2c1S(O)(=O)=O)S(O)(=O)=O				formula	C21H14N2O11S2
chebi:112716				2-(2-cyanophenyl)sulfinyl-N-methylbenzamide		InChI=1S/C15H12N2O2S/c1-17-15(18)12-7-3-5-9-14(12)20(19)13-8-4-2-6-11(13)10-16/h2-9H,1H3,(H,17,18)	C15H12N2O2S	284.335	UDBPAUXJOZLTKP-UHFFFAOYSA-N	CNC(=O)C1=CC=CC=C1S(=O)C2=CC=CC=C2C#N				lincs	LSM-24126;	;formula	C15H12N2O2S
chebi:119393				LSM-30842		InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-38-29(21)18-31(3)39(35,36)25-15-13-24(37-4)14-16-25/h5-16,21-22,29,33H,17-20H2,1-4H3/t21-,22-,29+/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO	C30H36N2O6S	552.684	UOSMRAYIPQIEAB-QLVXXPONSA-N		chebi:35358		lincs	LSM-30842;	;formula	C30H36N2O6S
chebi:3247				Butyryl-[acp]		Butyryl-[acyl-carrier protein]	CCCC(=O)S[*]	C4H7OSR	Butyryl-[acp]				kegg	C05745;	;formula	C4H7OSR
chebi:580604				(R)-ketamine		(2R)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone	(+)-ketamine	InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m1/s1	237.72500	(R)-(+)-ketamine	(2R)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone	CN[C@]1(CCCCC1=O)c1ccccc1Cl	C13H16ClNO	YQEZLKZALYSWHR-CYBMUJFWSA-N		chebi:6121		patent	DE2062620	GB1330878;	;reaxys	6892977;	;formula	C13H16ClNO
chebi:63074				5H-imidazo[2,1-b][1,3]oxazine		C6H6N2O	122.12460	C1C=COc2nccn12	InChI=1S/C6H6N2O/c1-3-8-4-2-7-6(8)9-5-1/h1-2,4-5H,3H2	UFGLSUVQFZLTJW-UHFFFAOYSA-N				formula	C6H6N2O
chebi:105490				N-[3-(1-imidazolyl)propyl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide		C19H20N4O3	352.388	XCFRVASMUIEGJM-UHFFFAOYSA-N	InChI=1S/C19H20N4O3/c1-25-14-4-6-15-13(11-14)3-5-16-17(22-26-18(15)16)19(24)21-7-2-9-23-10-8-20-12-23/h4,6,8,10-12H,2-3,5,7,9H2,1H3,(H,21,24)	COC1=CC2=C(C=C1)C3=C(CC2)C(=NO3)C(=O)NCCCN4C=CN=C4				lincs	LSM-16853;	;formula	C19H20N4O3
chebi:126386				1-[(1R)-2-[(3-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-propanone		InChI=1S/C25H28ClN3O3/c1-3-22(31)29-14-25(15-29)13-28(11-16-5-4-6-17(26)9-16)21(12-30)24-23(25)19-8-7-18(32-2)10-20(19)27-24/h4-10,21,27,30H,3,11-15H2,1-2H3/t21-/m0/s1	C25H28ClN3O3	CCC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC(=CC=C5)Cl	IUMANORIKFYXPT-NRFANRHFSA-N	453.962				lincs	LSM-37951;	;formula	C25H28ClN3O3
chebi:96050				3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C25H36N6O6	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)N=N2)[C@@H](C)CO	InChI=1S/C25H36N6O6/c1-17-12-31(18(2)15-32)24(33)5-4-8-30-13-20(27-28-30)16-37-23(17)14-29(3)25(34)26-19-6-7-21-22(11-19)36-10-9-35-21/h6-7,11,13,17-18,23,32H,4-5,8-10,12,14-16H2,1-3H3,(H,26,34)/t17-,18+,23-/m1/s1	516.591	BKRQCUCZQROLSQ-IEGUWTFLSA-N		chebi:24995		lincs	LSM-7429;	;formula	C25H36N6O6
chebi:83036		chebi:81016		7alpha-hydroxy-3-oxo-4-cholestenoic acid		7-Hoca	7alpha-hydroxy-3-oxocholest-4-en-26-oic acid	InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/t16-,17?,20-,21+,22+,23-,24+,26+,27-/m1/s1	C27H42O4	430.621	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@H](C)CCCC(C)C(O)=O)[H])[H])C)[H])C	SATGKQGFUDXGAX-MYWFJNCASA-N		chebi:47909	chebi:25384		cas	115538-85-7;	;hmdb	HMDB12458;	;pmid	8662693	17251592	19996111;	;formula	C27H42O4;	;reaxys	6349859
chebi:47849				phosphole		phosphole	C4H5P				formula	C4H5P
chebi:125603				6-chloro-3-methyl-9-(3-methylbut-2-enoxy)-1,2,4,5-tetrahydro-3-benzazepine		C16H22ClNO	InChI=1S/C16H22ClNO/c1-12(2)8-11-19-16-5-4-15(17)13-6-9-18(3)10-7-14(13)16/h4-5,8H,6-7,9-11H2,1-3H3	MBYSTKNEMJZSIK-UHFFFAOYSA-N	279.806	CC(=CCOC1=C2CCN(CCC2=C(C=C1)Cl)C)C				lincs	LSM-37148;	;formula	C16H22ClNO
chebi:62077				trans-hex-2-enoyl-CoA(4-)		CCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C27H40N7O17P3S	(2E)-hexenoyl-CoA	(2E)-hexenoyl-CoA(4-)	hexenoyl-CoA(4-)	(2E)-hexenoyl-coenzyme A(4-)	trans-hex-2-enoyl-coenzyme A(4-)	859.62900	InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/b7-6+/t16-,20-,21-,22+,26-/m1/s1	OINXHIBNZUUIMR-IXUYQXAASA-J		chebi:90546	chebi:58342		metacyc	CPD0-2121;	;formula	C27H40N7O17P3S
chebi:33766				L-arabinonates				chebi:22595		
chebi:82139				Mecarphon		PUTUPQVEMBRCAG-UHFFFAOYSA-N	COC(=O)N(C)C(=O)CSP(C)(=S)OC	271.29400	InChI=1S/C7H14NO4PS2/c1-8(7(10)11-2)6(9)5-15-13(4,14)12-3/h5H2,1-4H3	C7H14NO4PS2		chebi:35356		cas	29173-31-7;	;kegg	C19005;	;formula	C7H14NO4PS2
chebi:117001				N-(5-methyl-3-isoxazolyl)-3-(4-methylphenyl)-2-propenamide		C14H14N2O2	InChI=1S/C14H14N2O2/c1-10-3-5-12(6-4-10)7-8-14(17)15-13-9-11(2)18-16-13/h3-9H,1-2H3,(H,15,16,17)	CC1=CC=C(C=C1)C=CC(=O)NC2=NOC(=C2)C	KTIRLSQWNNDYJT-UHFFFAOYSA-N	242.274		chebi:23247		lincs	LSM-28449;	;formula	C14H14N2O2
chebi:29523				Avermectin A1a aglycone		FZZBQPABSWVSND-UBDJLKLUSA-N	InChI=1S/C35H50O8/c1-8-20(2)30-23(5)14-15-34(43-30)18-27-17-26(42-34)13-12-22(4)29(36)21(3)10-9-11-25-19-40-32-31(39-7)24(6)16-28(33(37)41-27)35(25,32)38/h9-12,14-16,20-21,23,26-32,36,38H,8,13,17-19H2,1-7H3/b10-9+,22-12+,25-11+/t20?,21-,23-,26+,27-,28-,29-,30+,31+,32+,34+,35+/m0/s1	598.768	C35H50O8	CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(C)\\[C@@H](O)[C@@H](C)\\C=C\\C=C4/CO[C@@H]5[C@H](OC)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C	Avermectin A1a aglycone				kegg	C11980;	;formula	C35H50O8
chebi:91968				3-methyl-2-[[2-(methylamino)-1-oxopropyl]amino]-N-[1-(1-naphthalenylamino)-1-oxopropan-2-yl]butanamide		398.499	C22H30N4O3	JSZPIOJRNMIRQD-UHFFFAOYSA-N	InChI=1S/C22H30N4O3/c1-13(2)19(26-20(27)14(3)23-5)22(29)24-15(4)21(28)25-18-12-8-10-16-9-6-7-11-17(16)18/h6-15,19,23H,1-5H3,(H,24,29)(H,25,28)(H,26,27)	CC(C)C(C(=O)NC(C)C(=O)NC1=CC=CC2=CC=CC=C21)NC(=O)C(C)NC		chebi:16670		lincs	LSM-1922;	;formula	C22H30N4O3
chebi:82414				Carmoisine		YSVBPNGJESBVRM-ZPZFBZIMSA-L	Azorubin	502.42800	C20H12N2Na2O7S2	InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;	C.I. Acid Red 14	[Na+].[Na+].Oc1c(cc(c2ccccc12)S([O-])(=O)=O)\\N=N\\c1ccc(c2ccccc12)S([O-])(=O)=O				cas	3567-69-9;	;kegg	C19358;	;formula	C20H12N2Na2O7S2
chebi:59425				alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-(2-O-acetyl)-alpha-L-Rhap		ZSEFDBUOLGSDLT-OBUAVMKQSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O	alpha-D-Glc-(1->3)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-(2-O-acetyl)-alpha-L-Rha	InChI=1S/C26H44O19/c1-6-11(29)16(34)21(26(40-6)44-20-13(31)7(2)38-23(37)22(20)41-9(4)28)45-25-18(36)19(12(30)8(3)39-25)43-24-17(35)15(33)14(32)10(5-27)42-24/h6-8,10-27,29-37H,5H2,1-4H3/t6-,7-,8-,10+,11-,12-,13-,14+,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-/m0/s1	alpha-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-2-O-acetyl-alpha-L-rhamnopyranose	660.61620	C26H44O19	alpha-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-O-acetyl-6-deoxy-alpha-L-mannopyranose				pmid	2424840;	;formula	C26H44O19
chebi:120282				2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]-N-[(4-phenoxyphenyl)methyl]acetamide		455.548	MGIGDAYWWJNGIV-YTFSRNRJSA-N	InChI=1S/C25H33N3O5/c1-17(2)27-25(31)28-22-13-12-21(33-23(22)16-29)14-24(30)26-15-18-8-10-20(11-9-18)32-19-6-4-3-5-7-19/h3-11,17,21-23,29H,12-16H2,1-2H3,(H,26,30)(H2,27,28,31)/t21-,22+,23+/m0/s1	CC(C)NC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CC(=O)NCC2=CC=C(C=C2)OC3=CC=CC=C3	C25H33N3O5		chebi:35618		lincs	LSM-31725;	;formula	C25H33N3O5
chebi:90339				alpha-N-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)		C55H89N4O41R2	1462.300	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	alpha-N-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(1-)	VI3NeuAc-nLc6Cer(1-)	[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6O)CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)OC[C@@H]([C@@H](*)O)NC(=O)*)O)O)O)NC(C)=O)O)O)NC(=O)C)O		chebi:79346		formula	C55H89N4O41R2
chebi:36208		chebi:26663	chebi:15083		shikimate		C7H9O5	InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/p-1/t4-,5-,6-/m1/s1	173.14336	(3R,4S,5R)--3,4,5-trihydroxycyclohex-1-ene-1-carboxylate	O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C([O-])=O	shikimate	JXOHGGNKMLTUBP-HSUXUTPPSA-M		chebi:36059	chebi:36126		formula	C7H9O5
chebi:126918				(6S,7R,8R)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)C3=CN=CC=C3)CO)C4=CC=C(C=C4)C5=CC=CC=C5F	InChI=1S/C25H22FN3O3/c26-20-6-2-1-5-19(20)16-7-9-17(10-8-16)24-21-13-28(14-23(31)29(21)22(24)15-30)25(32)18-4-3-11-27-12-18/h1-12,21-22,24,30H,13-15H2/t21-,22+,24-/m1/s1	C25H22FN3O3	CSXAVIOBTDLUSY-AOHZBQACSA-N	431.460				lincs	LSM-38481;	;formula	C25H22FN3O3
chebi:6575				Lusitanicoside		InChI=1S/C21H30O10/c1-3-4-11-5-7-12(8-6-11)30-21-19(27)17(25)15(23)13(31-21)9-28-20-18(26)16(24)14(22)10(2)29-20/h3,5-8,10,13-27H,1,4,9H2,2H3/t10-,13+,14-,15+,16+,17-,18+,19+,20+,21+/m0/s1	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(CC=C)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	442.458	C21H30O10	DAELTTGCCPRYTP-ZLQZEYEISA-N	Lusitanicoside				cas	499-35-4;	;kegg	C10474;	;knapsack	C00002755;	;formula	C21H30O10
chebi:110298				2-[(1S,3S,4aR,9aS)-6-[[(4-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide		C23H23F4N3O5	InChI=1S/C23H23F4N3O5/c24-12-1-3-13(4-2-12)29-22(33)30-14-5-6-18-16(7-14)17-8-15(34-19(10-31)21(17)35-18)9-20(32)28-11-23(25,26)27/h1-7,15,17,19,21,31H,8-11H2,(H,28,32)(H2,29,30,33)/t15-,17+,19-,21-/m0/s1	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)F)CO)CC(=O)NCC(F)(F)F	497.440	SJYXGOSVXNMHEN-MRCYXTNMSA-N				lincs	LSM-21747;	;formula	C23H23F4N3O5
chebi:57535				4-phosphonato-L-aspartic acid(2-)		IXZNKTPIYKDIGG-REOHCLBHSA-L	InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-/m0/s1	4-phospho-L-aspartate	211.06670	[NH3+][C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O	(2S)-2-ammonio-4-oxo-4-(phosphonatooxy)butanoate	C4H6NO7P	(2S)-2-azaniumyl-4-oxo-4-(phosphonatooxy)butanoate				formula	C4H6NO7P
chebi:63214				cefodizime		[H][C@]12SCC(CSc3nc(C)c(CC(O)=O)s3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O	cefodizima	C20H20N6O7S4	cefodizime	CDZM	InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1	7-{[(22Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-3,4-didehydrocepham-4-carboxylic acid	cefodizimum	584.66900	XDZKBRJLTGRPSS-BGZQYGJUSA-N	(6R,7R)-7-{[(22Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-({[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		chebi:23066	chebi:36816		kegg	D07643;	;formula	C20H20N6O7S4;	;cas	69739-16-8;	;patent	US4278793	BE865632;	;reaxys	5789079;	;pmid	21518570	21425867	18830875	2795858
chebi:116646				N-[(4-methyl-5-phenyldiazenyl-2-imidazolylidene)amino]aniline		InChI=1S/C16H14N6/c1-12-15(21-19-13-8-4-2-5-9-13)18-16(17-12)22-20-14-10-6-3-7-11-14/h2-11,20H,1H3	UYZNZSFWQYZNJB-UHFFFAOYSA-N	CC1=NC(=NNC2=CC=CC=C2)N=C1N=NC3=CC=CC=C3	290.323	C16H14N6				lincs	LSM-28101;	;formula	C16H14N6
chebi:110190				5-hydroxy-2,2,4a-trimethyl-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]inden-8-one		CC1(CC23C1CCC2(C(CCC3=O)O)C)C	InChI=1S/C14H22O2/c1-12(2)8-14-9(12)6-7-13(14,3)10(15)4-5-11(14)16/h9-10,15H,4-8H2,1-3H3	UHRWOVVMQAASAO-UHFFFAOYSA-N	C14H22O2	222.324				lincs	LSM-21637;	;formula	C14H22O2
chebi:15621		chebi:12012	chebi:10899	chebi:1872	chebi:20417		(4-hydroxyphenyl)acetaldehyde		p-Hydroxyphenylacetaldehyde	C8H8O2	IPRPPFIAVHPVJH-UHFFFAOYSA-N	2-(4-Hydroxyphenyl)acetaldehyde	[H]C(=O)Cc1ccc(O)cc1	InChI=1S/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2	4-Hydroxyphenylacetaldehyde	pOH-Ph-CH2CHO	136.14792	(4-hydroxyphenyl)acetaldehyde		chebi:25973	chebi:73359		cas	7339-87-9;	;kegg	C03765;	;formula	C8H8O2
chebi:100702				N-[(2R,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		536.620	InChI=1S/C29H36N4O6/c1-33-24-4-3-22(17-27(34)31-13-8-19-6-11-30-12-7-19)39-26(24)18-38-25-5-2-21(16-23(25)29(33)36)32-28(35)20-9-14-37-15-10-20/h2,5-7,11-12,16,20,22,24,26H,3-4,8-10,13-15,17-18H2,1H3,(H,31,34)(H,32,35)/t22-,24-,26+/m1/s1	C29H36N4O6	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NCCC5=CC=NC=C5	XUZKWORPTAYLRR-NOOIUNMQSA-N				lincs	LSM-12076;	;formula	C29H36N4O6
chebi:97685				N-[(2R,3S,6S)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide		C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NC(=O)C3CCOCC3	InChI=1S/C21H28Cl2N2O5/c22-15-9-14(10-16(23)11-15)20(27)24-6-3-17-1-2-18(19(12-26)30-17)25-21(28)13-4-7-29-8-5-13/h9-11,13,17-19,26H,1-8,12H2,(H,24,27)(H,25,28)/t17-,18-,19-/m0/s1	BBKVVMQWFBDXMC-FHWLQOOXSA-N	459.364	C21H28Cl2N2O5				lincs	LSM-9064;	;formula	C21H28Cl2N2O5
chebi:87414				N-hexacosanoylglycinate		C(CCCCCCC(=O)NCC([O-])=O)CCCCCCCCCCCCCCCCCC	N-hexacosanoylglycinate	YIUHXZHKDQGNOC-UHFFFAOYSA-M	InChI=1S/C28H55NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)29-26-28(31)32/h2-26H2,1H3,(H,29,30)(H,31,32)/p-1	(hexacosanoylamino)acetate	C28H54NO3	N-cerotoylglycinate	452.734		chebi:57670		pmid	12810727;	;formula	C28H54NO3
chebi:58289				2-phosphonato-D-glycerate(3-)		GXIURPTVHJPJLF-UWTATZPHSA-K	2-phospho-D-glycerate	(2R)-3-hydroxy-2-(phosphonatooxy)propanoate	2-phosphonato-D-glycerate trianion	183.03340	2-phosphonato-D-glycerate	C3H4O7P	OC[C@@H](OP([O-])([O-])=O)C([O-])=O	InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1		chebi:36059		metacyc	2-PG;	;formula	C3H4O7P
chebi:74581				gamma-linolenoyl-sn-glycero-3-phosphate(2-)		C21H35O7P	InChI=1S/C21H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10,12-13,20,22H,2-5,8,11,14-19H2,1H3,(H2,24,25,26)/p-2/b7-6-,10-9-,13-12-/t20-/m1/s1	(6Z,9Z,12Z)-octadecatrienoyl-sn-glycero-3-phosphate(2-)	KWFUSJZUJLGPTO-ZJVPVJIZSA-L	1-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphate	(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphate	430.47220	CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O		chebi:57970		formula	C21H35O7P
chebi:87178				fructosamine 3-phosphate		C6H12NO8PR2	OC[C@@H](O)[C@@H](O)[C@H](OP(O)(O)=O)C(=O)CN([*])[*]	D-1-aminofructose 3-phosphates	fructosamine 3-phosphates	D-fructosamine 3-phosphates	D-1-aminofructose 3-phosphate	D-fructosamine 3-phosphate				pmid	11016445	14641062	15137908	17686456	15102834	11975663;	;formula	C6H12NO8PR2
chebi:115621				3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid [2-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-2-oxoethyl] ester		InChI=1S/C21H22N2O7/c1-28-18-13-15(4-6-16(18)24)5-7-20(26)30-14-19(25)22-8-10-23(11-9-22)21(27)17-3-2-12-29-17/h2-7,12-13,24H,8-11,14H2,1H3	C21H22N2O7	FNACFNWYCZZNOP-UHFFFAOYSA-N	414.409	COC1=C(C=CC(=C1)C=CC(=O)OCC(=O)N2CCN(CC2)C(=O)C3=CC=CO3)O		chebi:24689		lincs	LSM-27078;	;formula	C21H22N2O7
chebi:96878				1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-phenylurea		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3)N=N2)[C@H](C)CO	HYHIJLYQTCYSKX-DBXWQHBBSA-N	C23H34N6O4	458.555	InChI=1S/C23H34N6O4/c1-17-12-29(18(2)15-30)22(31)10-7-11-28-13-20(25-26-28)16-33-21(17)14-27(3)23(32)24-19-8-5-4-6-9-19/h4-6,8-9,13,17-18,21,30H,7,10-12,14-16H2,1-3H3,(H,24,32)/t17-,18-,21-/m1/s1		chebi:24995		lincs	LSM-8257;	;formula	C23H34N6O4
chebi:100782				2-[(1R,3R,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(phenylmethyl)acetamide		C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4)CO)CC(=O)NCC5=CC=CC=C5	C28H29N3O5	HYQMBLXITOJPAN-WWUYVNTOSA-N	487.548	InChI=1S/C28H29N3O5/c32-17-25-27-23(14-21(35-25)15-26(33)29-16-18-7-3-1-4-8-18)22-13-20(11-12-24(22)36-27)31-28(34)30-19-9-5-2-6-10-19/h1-13,21,23,25,27,32H,14-17H2,(H,29,33)(H2,30,31,34)/t21-,23+,25-,27-/m1/s1				lincs	LSM-12156;	;formula	C28H29N3O5
chebi:89784				DG(20:3(5Z,8Z,11Z)/18:3(9Z,12Z,15Z)/0:0)		DAG(20:3/18:3)	O(C[C@](CO)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])C(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O	DG(20:3n9/18:3n3)	1-Meadoyl-2-a-linolenoyl-sn-glycerol	DG(20:3w9/18:3w3)	C41H68O5	Diacylglycerol	Diglyceride	DAG(20:3w9/18:3w3)	Diacylglycerol(20:3n9/18:3n3)	Diacylglycerol(20:3/18:3)	DAG(20:3n9/18:3n3)	DG(38:6)	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21-23,27,29,39,42H,3-5,7,9-11,13,15-16,20,24-26,28,30-38H2,1-2H3/b8-6-,14-12-,19-17-,21-18-,23-22-,29-27-/t39-/m0/s1	Diacylglycerol(38:6)	DG(20:3/18:3)	1-Meadoyl-2-alpha-linolenoyl-sn-glycerol	(2S)-3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate	640.977	DAG(38:6)	NNOJOPYWOXKYSG-KTYWMUPWSA-N	Diacylglycerol(20:3w9/18:3w3)		chebi:18035		hmdb	HMDB07453;	;pmid	20671299;	;formula	C41H68O5
chebi:109470				LSM-20867		492.360	JRMZBLUWBUFZGG-UHFFFAOYSA-N	CC1=NC2=C(C(C1C(=O)OCCOC(C)C)C3=CC4=C(C=C3Br)OCO4)C(=O)CCC2	C23H26BrNO6	InChI=1S/C23H26BrNO6/c1-12(2)28-7-8-29-23(27)20-13(3)25-16-5-4-6-17(26)22(16)21(20)14-9-18-19(10-15(14)24)31-11-30-18/h9-10,12,20-21H,4-8,11H2,1-3H3				lincs	LSM-20867;	;formula	C23H26BrNO6
chebi:70345				Hirsutalin F		HURFLECHLMMVAG-SVXRWCJSSA-N	C28H44O8	InChI=1S/C28H44O8/c1-7-9-22(31)34-20(8-2)26(32)36-28(6)13-12-21-27(5,33)14-19(30)23-16(3)10-11-18(17(4)15-29)24(23)25(28)35-21/h17-18,20-21,23-25,29,33H,3,7-15H2,1-2,4-6H3/t17-,18+,20?,21+,23+,24+,25+,27+,28+/m0/s1	[H][C@]12CC[C@@](C)(OC(=O)C(CC)OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]([H])(CCC(=C)[C@]1([H])C(=O)C[C@@]2(C)O)[C@@H](C)CO	508.64420		chebi:50477		pmid	20979397;	;formula	C28H44O8
chebi:106712				N-[(4R,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C23H38N4O6S	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CN(C)C)C	DYVIHJNOYXUPHK-CBGDNZLLSA-N	InChI=1S/C23H38N4O6S/c1-8-34(30,31)24-18-9-10-20-19(11-18)23(29)26(6)13-21(32-7)16(2)12-27(17(3)15-33-20)22(28)14-25(4)5/h9-11,16-17,21,24H,8,12-15H2,1-7H3/t16-,17-,21-/m1/s1	498.638		chebi:24995		lincs	LSM-18069;	;formula	C23H38N4O6S
chebi:69116				withalongolide L		C33H48O11	DKRAEDZNHJHJAB-YJKJOOOHSA-N	620.72760	28-O-beta-D-glucopyranosyl-3beta,6alpha-dihydroxy-1-oxo-19-norwitha-5(10),24-dienolide	InChI=1S/C33H48O11/c1-14-16(13-42-32-30(40)29(39)28(38)26(12-34)44-32)8-25(43-31(14)41)15(2)21-4-5-22-19-11-23(36)20-9-17(35)10-24(37)27(20)18(19)6-7-33(21,22)3/h15,17-19,21-23,25-26,28-30,32,34-36,38-40H,4-13H2,1-3H3/t15-,17+,18-,19+,21+,22-,23-,25+,26+,28+,29-,30+,32+,33+/m0/s1	[(2R)-2-{(1S)-1-[(3beta,6alpha,17beta)-3,6-dihydroxy-1-oxoestr-5(10)-en-17-yl]ethyl}-5-methyl-6-oxo-3,6-dihydro-2H-pyran-4-yl]methyl beta-D-glucopyranoside	C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C([C@H]3CC[C@]12C)C(=O)C[C@H](O)C4)[C@H]1CC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C)C(=O)O1		chebi:22798	chebi:18946	chebi:36836		reaxys	22217720;	;formula	C33H48O11;	;pmid	22098611
chebi:70164				eutypoid B		InChI=1S/C17H14O4/c18-14-5-1-11(2-6-14)9-13-10-21-17(20)16(13)12-3-7-15(19)8-4-12/h1-8,18-19H,9-10H2	ULAOSFXVLZDDJW-UHFFFAOYSA-N	282.29070	C17H14O4	Oc1ccc(CC2=C(C(=O)OC2)c2ccc(O)cc2)cc1	4-(4-hydroxybenzyl)-3-(4-hydroxyphenyl)furan-2(5H)-one		chebi:50523		pmid	21126094;	;formula	C17H14O4;	;reaxys	21218498
chebi:48987				7-hydroxyquinolin-2(1H)-one		DBSPUDKBNOZFMX-UHFFFAOYSA-N	161.15740	InChI=1S/C9H7NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h1-5,11H,(H,10,12)	Oc1ccc2ccc(=O)[nH]c2c1	7-hydroxyquinolin-2(1H)-one	C9H7NO2	7-hydroxy-2-quinolone				beilstein	5506282;	;formula	C9H7NO2
chebi:53688				methyl beta-D-glucuronoside		C7H12O7	Methylglucopyranosiduronic acid	methyl beta-D-glucuronoside	CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	Methyl beta-glucuronide	methyl beta-D-glucopyranosiduronic acid	Methyl-beta-D-glucopyranosiduronic acid	O(1)-methyl-beta-D-glucopyranuronic acid	208.16600	InChI=1S/C7H12O7/c1-13-7-4(10)2(8)3(9)5(14-7)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3-,4+,5-,7+/m0/s1	BOFXVYGDIRCHEQ-GHQVIJFQSA-N		chebi:4178		cas	4356-84-7;	;reaxys	84757;	;formula	C7H12O7;	;pmid	16937053
chebi:95891				N-[[(2R,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		513.627	FLFHXFOLABGIIH-SKPFHBQLSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	InChI=1S/C28H39N3O6/c1-19-16-31(20(2)18-32)27(34)23-14-21(6-11-28(35)9-4-5-10-28)15-29-25(23)37-24(19)17-30(3)26(33)22-7-12-36-13-8-22/h14-15,19-20,22,24,32,35H,4-5,7-10,12-13,16-18H2,1-3H3/t19-,20-,24-/m0/s1	C28H39N3O6		chebi:35618		lincs	LSM-7270;	;formula	C28H39N3O6
chebi:112516				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide		InChI=1S/C20H33N5O4/c1-14-10-24(15(2)12-26)19(27)5-4-8-25-17(9-21-22-25)13-29-18(14)11-23(3)20(28)16-6-7-16/h9,14-16,18,26H,4-8,10-13H2,1-3H3/t14-,15+,18-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3CC3)[C@@H](C)CO	C20H33N5O4	407.508	WXHQIOUFBAEATF-RVKKMQEKSA-N		chebi:24995		lincs	LSM-23926;	;formula	C20H33N5O4
chebi:121673				8-(3-ethoxypropylamino)-1,3-dimethyl-7H-purine-2,6-dione		CCOCCCNC1=NC2=C(N1)C(=O)N(C(=O)N2C)C	InChI=1S/C12H19N5O3/c1-4-20-7-5-6-13-11-14-8-9(15-11)16(2)12(19)17(3)10(8)18/h4-7H2,1-3H3,(H2,13,14,15)	281.311	C12H19N5O3	NSXICLGLBKUSQP-UHFFFAOYSA-N				lincs	LSM-33116;	;formula	C12H19N5O3
chebi:16295		chebi:78713	chebi:10249	chebi:12322		alpha-D-glucosyl-(1->6)-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl-(1->3')-1-alkyl-2-acylglycerol		alpha-D-glucosyl-(1->6)-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl-(1->3')-1-alkyl-2-acylglycerol	604.50980	C22H36O19R2	OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OCC(CO[*])OC([*])=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O				kegg	C04909;	;metacyc	ALPHA-D-GLUCOSYL-ETCETERA-ACYLGLYCEROL;	;formula	604.50980	C22H36O19R2
chebi:82956				2-ethylhydracrylic acid		2-(Hydroxymethyl)-Butyric acid	118.13110	2-(hydroxymethyl)butanoic acid	beta-Hydroxy-alpha-ethylpropionic acid	C5H10O3	CCC(CO)C(O)=O	3-Hydroxy-2-ethylpropanoic acid	ZMZQVAUJTDKQGE-UHFFFAOYSA-N	2-Ethylhydracrylic acid	InChI=1S/C5H10O3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)		chebi:26666	chebi:39417	chebi:24654		cas	4374-62-3;	;hmdb	HMDB00396;	;pmid	759179	1016232	15615815	4458986;	;formula	C5H10O3;	;reaxys	1747119
chebi:89347				PG(18:3(9Z,12Z,15Z)/18:1(11Z))		771.014	InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,39-40,43-44H,3-4,6,8-10,12,15,18,20-38H2,1-2H3,(H,47,48)/b7-5-,13-11-,16-14-,19-17-/t39-,40+/m0/s1	Phosphatidylglycerol(18:3w3/18:1w7)	PG(18:3w3/18:1w7)	1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phospho-(1'-glycerol)	GPG(36:4)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid	Phosphatidylglycerol(18:3n3/18:1n7)	1-alpha-Linolenoyl-2-vaccenoyl-sn-glycero-3-phosphoglycerol	PG(18:3/18:1)	C42H75O10P	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	GPG(18:3w3/18:1w7)	Phosphatidylglycerol(18:3/18:1)	PG(18:3n3/18:1n7)	Phosphatidylglycerol(36:4)	PG(36:4)	GPG(18:3n3/18:1n7)	1-a-Linolenoyl-2-vaccenoyl-sn-glycero-3-phosphoglycerol	UVTOMLLPZLIQLX-NHQSCMECSA-N	GPG(18:3/18:1)		chebi:17517		hmdb	HMDB10678;	;pmid	20671299;	;formula	C42H75O10P
chebi:75463				1-lauroyl-2-oleoyl-sn-glycerol		DG (12:0/18:1(n-9)/0:0)	1-dodecanoyl-2-(9Z)-octadecenoyl-sn-glycerol	C33H62O5	GFDAVCSAIGBIQQ-WQUIGTGHSA-N	InChI=1S/C33H62O5/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-33(36)38-31(29-34)30-37-32(35)27-25-23-21-19-12-10-8-6-4-2/h15-16,31,34H,3-14,17-30H2,1-2H3/b16-15-/t31-/m0/s1	CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC	(2S)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate	538.84240		chebi:17815	chebi:87659	chebi:75579		formula	C33H62O5;	;lipid_maps_instance	LMGL02010336
chebi:29542				Avermectin B2a monosaccharide		AIAMVBSMPZPBPX-QPBPBONSSA-N	Avermectin B2a monosaccharide	C41H62O12	746.925	InChI=1S/C41H62O12/c1-9-21(2)37-25(6)31(42)19-40(53-37)18-29-16-28(52-40)14-13-23(4)36(51-33-17-32(47-8)35(44)26(7)49-33)22(3)11-10-12-27-20-48-38-34(43)24(5)15-30(39(45)50-29)41(27,38)46/h10-13,15,21-22,25-26,28-38,42-44,46H,9,14,16-20H2,1-8H3/b11-10+,23-13+,27-12+/t21?,22-,25-,26-,28+,29-,30-,31-,32-,33-,34+,35-,36-,37+,38+,40-,41+/m0/s1	CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)\\C=C\\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C				kegg	C11973;	;formula	C41H62O12
chebi:4515				dicyclomine hydrochloride		[Cl-].CC[NH+](CC)CCOC(=O)C1(CCCCC1)C1CCCCC1	(bicyclohexyl)-1-carboxylic acid, 2-(diethylamino)ethyl ester, hydrochloride	beta-diethylaminoethyl 1-cyclohexylcyclohexanecarboxylate hydrochloride	C19H36ClNO2	dicycloverin HCl	2-diethylaminoethyl bicyclohexyl-1-carboxylate hydrochloride	GUBNMFJOJGDCEL-UHFFFAOYSA-N	2-(diethylamino)ethyl (bicyclohexyl)-1-carboxylate hydrochloride	InChI=1S/C19H35NO2.ClH/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17;/h17H,3-16H2,1-2H3;1H	2-(diethylamino)ethyl 1,1'-bi(cyclohexyl)-1-carboxylate hydrochloride	dicycloverin hydrochloride	2-{[1,1'-bi(cyclohexyl)-1-ylcarbonyl]oxy}-N,N-diethylethanaminium chloride	345.94800	dicyclomine HCl				beilstein	3918799;	;drugbank	DB00804;	;kegg	D00717;	;formula	C19H36ClNO2;	;cas	67-92-5
chebi:105001				1-[(2-methylpropylamino)methylidene]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-one		InChI=1S/C17H20N2O4/c1-10(2)8-18-9-12-16-11-5-3-4-6-14(11)23-15(16)7-13(17(12)20)19(21)22/h7,9-10,18H,3-6,8H2,1-2H3	C17H20N2O4	ZTWKYLCXNXGIJR-UHFFFAOYSA-N	316.352	CC(C)CNC=C1C2=C(C=C(C1=O)[N+](=O)[O-])OC3=C2CCCC3				lincs	LSM-16364;	;formula	C17H20N2O4
chebi:99334				N-[(5R,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide		497.584	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	InChI=1S/C27H35N3O6/c1-17-14-30(19(3)31)18(2)16-36-24-13-20(28-26(32)21-9-7-8-10-23(21)34-5)11-12-22(24)27(33)29(4)15-25(17)35-6/h7-13,17-18,25H,14-16H2,1-6H3,(H,28,32)/t17-,18-,25+/m1/s1	C27H35N3O6	NNPXJSNOAUXSRD-GAKIBJFNSA-N		chebi:24995		lincs	LSM-10713;	;formula	C27H35N3O6
chebi:110959				1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C	PSEUFYCSFOBFBF-MBWUYLOXSA-N	InChI=1S/C31H46N4O6/c1-21-18-35(22(2)20-36)30(37)27-17-25(33-31(38)32-24-10-13-26(39-6)14-11-24)12-15-28(27)41-23(3)9-7-8-16-40-29(21)19-34(4)5/h10-15,17,21-23,29,36H,7-9,16,18-20H2,1-6H3,(H2,32,33,38)/t21-,22+,23-,29+/m1/s1	C31H46N4O6	570.721		chebi:24995		lincs	LSM-22403;	;formula	C31H46N4O6
chebi:48735				3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al		[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C=O	3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al	InChI=1S/C27H46O5/c1-15(5-8-22(30)16(2)14-28)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h14-25,29-32H,5-13H2,1-4H3/t15-,16?,17+,18-,19-,20+,21+,22?,23-,24+,25+,26+,27-/m1/s1	C27H46O5	3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-27-al	MZWYIFQIBJLCBI-OYYINRPOSA-N	450.65114		chebi:36884	chebi:36835	chebi:131565		formula	C27H46O5
chebi:17639		chebi:20151	chebi:20152	chebi:1623		3-oxo-5beta-cholanic acid		KIQFUORWRVZTHT-OPTMKGCMSA-N	3-oxocholan-24-oic acid	3-ketolithocholic acid	InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1	C24H38O3	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2	3-Oxo-5beta-cholanate	374.55672	3-oxo-5beta-cholan-24-oic acid				beilstein	3218542;	;cas	1553-56-6;	;kegg	C03070;	;formula	374.55672	C24H38O3;	;lipid_maps_instance	LMST04010127
chebi:99882				1-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-[4-oxanyl(oxo)methyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		C27H42N4O6	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C3CCOCC3)C)OC)C	518.647	NYJPVGKIWASVOA-GLDPYIMESA-N	InChI=1S/C27H42N4O6/c1-6-11-28-27(34)29-21-7-8-22-23(14-21)37-17-19(3)31(25(32)20-9-12-36-13-10-20)15-18(2)24(35-5)16-30(4)26(22)33/h7-8,14,18-20,24H,6,9-13,15-17H2,1-5H3,(H2,28,29,34)/t18-,19+,24-/m0/s1		chebi:24995		lincs	LSM-11261;	;formula	C27H42N4O6
chebi:114413				2,5-dimethyl-3-furancarboxylic acid [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] ester		InChI=1S/C23H23NO5/c1-4-27-20-13-9-8-12-19(20)24-22(25)21(17-10-6-5-7-11-17)29-23(26)18-14-15(2)28-16(18)3/h5-14,21H,4H2,1-3H3,(H,24,25)	393.433	CCOC1=CC=CC=C1NC(=O)C(C2=CC=CC=C2)OC(=O)C3=C(OC(=C3)C)C	C23H23NO5	ARFQPWBTZDLRGW-UHFFFAOYSA-N		chebi:33308		lincs	LSM-25874;	;formula	C23H23NO5
chebi:18896				1,2-dihydroxynaphthalene-6-sulfonate		Oc1ccc2cc(ccc2c1O)S(O)(=O)=O	BMLXRHYQPFZFNY-UHFFFAOYSA-N	InChI=1S/C10H8O5S/c11-9-4-1-6-5-7(16(13,14)15)2-3-8(6)10(9)12/h1-5,11-12H,(H,13,14,15)	1,2-dihydroxynaphthalene-6-sulfonate		chebi:22713		um-bbd_compid	c0322;	;kegg	C16196
chebi:98517				2-[(1R,3R,4aR,9aS)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide		InChI=1S/C24H35N3O5/c1-2-10-25-22(29)13-17-12-19-18-11-16(27-24(30)26-15-6-4-3-5-7-15)8-9-20(18)32-23(19)21(14-28)31-17/h8-9,11,15,17,19,21,23,28H,2-7,10,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,19-,21-,23+/m1/s1	ALHQUDNRSCILRO-LHWDRQQYSA-N	C24H35N3O5	445.553	CCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCCC4				lincs	LSM-9896;	;formula	C24H35N3O5
chebi:122909				2-[(1R,3S,4aS,9aR)-6-[[(4-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		UMXSQZGGXDMCPL-VARILPKDSA-N	C24H28FN3O5	InChI=1S/C24H28FN3O5/c1-2-9-26-22(30)12-17-11-19-18-10-16(7-8-20(18)33-23(19)21(13-29)32-17)28-24(31)27-15-5-3-14(25)4-6-15/h3-8,10,17,19,21,23,29H,2,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t17-,19-,21+,23+/m0/s1	457.496	CCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)F				lincs	LSM-34352;	;formula	C24H28FN3O5
chebi:75844				1,2,3-trilinoleoylglycerol		1,2,3-Propanetriol trilinoleate	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	Triacylglycerol(18:2/18:2/18:2)	TAG(18:2/18:2/18:2)	HBOQXIRUPVQLKX-BBWANDEASA-N	TAG(54:6)	TG(54:6)	1,2,3-tri-(9Z,12Z)-octadecadienoylglycerol	linoleoyl triglyceride	TG(18:2/18:2/18:2)	879.38440	InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-	trilinolein	1,2,3-Propenetriol tri(9,12-octadecadienoate)	Glyceryl trilinoleate	Tracylglycerol(18:2omega6/18:2omega6/18:2omega6)	TG(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))	Triacylglycerol(54:6)	TG(18:2omega6/18:2omega6/18:2omega6)	1,2,3-tri-(9Z,12Z-octadecadienoyl)glycerol	propane-1,2,3-triyl (9Z,12Z,9'Z,12'Z,9''Z,12''Z)tris-octadeca-9,12-dienoate	TG [18:2(omega-6)/18:2(omega-6)/18:2(omega-6)]	C57H98O6		chebi:17855		cas	537-40-6;	;hmdb	HMDB05474;	;reaxys	1718698;	;formula	C57H98O6;	;lipid_maps_instance	LMGL03010371
chebi:3908				coumestrol		3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one	Chrysanthin	ZZIALNLLNHEQPJ-UHFFFAOYSA-N	Oc1ccc2c(c1)oc1c3ccc(O)cc3oc(=O)c21	InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H	3,9-dihydroxycoumestan	Coumestrol	268.22100	C15H8O5		chebi:18946	chebi:72577		wikipedia	Coumestrol;	;lincs	LSM-4202;	;kegg	C10205;	;hmdb	HMDB02326;	;formula	C15H8O5;	;lipid_maps_instance	LMPK12090018;	;cas	479-13-0;	;reaxys	266702;	;pmid	22694330	22824334	22926873	22644850	23348407;	;knapsack	C00002514;	;metacyc	CPD-11779
chebi:92146				4-chloro-1-ethyl-3-nitro-2-quinolinone		FIUNXRLMZHVJPJ-UHFFFAOYSA-N	CCN1C2=CC=CC=C2C(=C(C1=O)[N+](=O)[O-])Cl	252.654	C11H9ClN2O3	InChI=1S/C11H9ClN2O3/c1-2-13-8-6-4-3-5-7(8)9(12)10(11(13)15)14(16)17/h3-6H,2H2,1H3				lincs	LSM-2165;	;formula	C11H9ClN2O3
chebi:96446				1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-pyridinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea		BUQVOPHSTBMFAQ-YDIMBITNSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C27H31N5O4/c1-18-15-32(19(2)17-33)26(34)23-12-21(20-8-7-11-28-13-20)14-29-25(23)36-24(18)16-31(3)27(35)30-22-9-5-4-6-10-22/h4-14,18-19,24,33H,15-17H2,1-3H3,(H,30,35)/t18-,19+,24-/m1/s1	489.567	C27H31N5O4				lincs	LSM-7825;	;formula	C27H31N5O4
chebi:126584				(1S)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-[2-(4-morpholinyl)-1-oxoethyl]-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		ZPTMAJCPZVQQQA-AREMUKBSSA-N	C31H38FN5O5	InChI=1S/C31H38FN5O5/c1-34-25-17-23(41-2)6-7-24(25)28-29(34)26(19-38)37(27(39)18-35-12-14-42-15-13-35)20-31(28)8-10-36(11-9-31)30(40)33-22-5-3-4-21(32)16-22/h3-7,16-17,26,38H,8-15,18-20H2,1-2H3,(H,33,40)/t26-/m1/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)C(=O)NC5=CC(=CC=C5)F)C(=O)CN6CCOCC6)CO	579.664				lincs	LSM-38148;	;formula	C31H38FN5O5
chebi:132503				fatty acid 18:4		45.017	C(=O)(O)*	C18H28O2	FA 18:4	free fatty acid 18:4		chebi:35366		formula	C18H28O2
chebi:50678				beta-D-glucosaminyl-(1->4)-aldehydo-D-glucosamine		[H]C(=O)[C@H](N)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)[C@H](O)CO	340.32704	2-amino-4-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-aldehydo-D-glucose	chitobiose	InChI=1S/C12H24N2O9/c13-4(1-15)8(19)11(5(18)2-16)23-12-7(14)10(21)9(20)6(3-17)22-12/h1,4-12,16-21H,2-3,13-14H2/t4-,5+,6+,7+,8+,9+,10+,11+,12-/m0/s1	C12H24N2O9	VUALREFPJJODHZ-JTCHKQLLSA-N		chebi:50674		beilstein	43620;	;cas	577-76-4;	;formula	C12H24N2O9
chebi:33849				[14]annulene		[14]annulene	C14H14	182.26096	cyclotetradeca-1,3,5,7,9,11,13-heptaene	InChI=1S/C14H14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H	RYQWRHUSMUEYST-UHFFFAOYSA-N	[H]c1cc([H])c([H])c([H])cc([H])c([H])cc([H])c([H])c([H])cc1[H]				beilstein	2552379;	;formula	C14H14
chebi:122836				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		C18H26N2O7S	InChI=1S/C18H26N2O7S/c1-25-6-5-19-17(22)9-12-8-14-13-7-11(20-28(2,23)24)3-4-15(13)27-18(14)16(10-21)26-12/h3-4,7,12,14,16,18,20-21H,5-6,8-10H2,1-2H3,(H,19,22)/t12-,14+,16+,18-/m0/s1	NJJKNLQQLZQTIZ-VYOUMLOHSA-N	COCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	414.475		chebi:35358		lincs	LSM-34279;	;formula	C18H26N2O7S
chebi:123589				N-[(2R,3R,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide		350.385	CCC(=O)N[C@@H]1C=C[C@H](O[C@H]1CO)CC(=O)NCC2=CC=CC=C2F	InChI=1S/C18H23FN2O4/c1-2-17(23)21-15-8-7-13(25-16(15)11-22)9-18(24)20-10-12-5-3-4-6-14(12)19/h3-8,13,15-16,22H,2,9-11H2,1H3,(H,20,24)(H,21,23)/t13-,15+,16-/m0/s1	DLMKWWGZUXJMAT-IMJJTQAJSA-N	C18H23FN2O4				lincs	LSM-35031;	;formula	C18H23FN2O4
chebi:131543				N-icosanoyl-14-methylhexadecasphinganine		581.998	N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]icosanamide	UYANNPYVALYQBS-CIDCSGNASA-N	N-eicosanoyl-14-methylhexadecasphing-4-enine	Cer 37:0;3	C(CCCCCCCCCCCCCCCCCCC)(=O)N[C@H]([C@@H](CCCCCCCCCCC(CC)C)O)CO	InChI=1S/C37H75NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-37(41)38-35(33-39)36(40)31-28-25-22-20-19-21-24-27-30-34(3)5-2/h34-36,39-40H,4-33H2,1-3H3,(H,38,41)/t34?,35-,36+/m0/s1	N-eicosanoyl-14-methylhexadecasphinganine	N-icosanoyl-14-methylhexadecasphing-4-enine	C37H75NO3	Cer (d17:0;3/20:0)		chebi:17761		pmid	23894595;	;formula	C37H75NO3
chebi:125849				[(8R,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		XNSBVUHLLQGYEX-GSDHBNRESA-N	432.534	C26H29FN4O	InChI=1S/C26H29FN4O/c27-23-6-2-1-5-22(23)20-7-9-21(10-8-20)26-24-16-30(15-19-13-28-18-29-14-19)11-3-4-12-31(24)25(26)17-32/h1-2,5-10,13-14,18,24-26,32H,3-4,11-12,15-17H2/t24-,25-,26-/m0/s1	C1CCN2[C@@H](CN(C1)CC3=CN=CN=C3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC=C5F				lincs	LSM-37416;	;formula	C26H29FN4O
chebi:76200				clonixin		2-(2'-Methyl-3'-chloro)anilinonicotinic acid	clonixinum	clonixin	CBA 93626	Cc1c(Cl)cccc1Nc1ncccc1C(O)=O	2-[(3-chloro-2-methylphenyl)amino]nicotinic acid	2-(3-Chloro-o-toluidino)nicotinic acid	Sch 10304	clonixino	2-(3-Chloro-2-methylanilino)nicotinic acid	Clonixic acid	clonixine	C13H11ClN2O2	InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)	CLOMYZFHNHFSIQ-UHFFFAOYSA-N	262.69200		chebi:26420		kegg	D03555;	;formula	C13H11ClN2O2;	;cas	17737-65-4;	;patent	US2005163847	US2008014272;	;pmid	6782234	6870163	1245606	6119218	2852616	2744398	15766721	1380935	1092517	2606329	7590098	7724891	21030957	15858845	9171201	2379799	977253	10985545	7690001;	;reaxys	483212
chebi:110583				N-[(5R,6R,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		SKGDHEHUMDACHN-YTZAWJCFSA-N	C27H34FN3O6	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3F	515.575	InChI=1S/C27H34FN3O6/c1-17-13-31(27(34)20-8-6-7-9-22(20)28)18(2)15-37-23-12-19(29-25(32)16-35-4)10-11-21(23)26(33)30(3)14-24(17)36-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,29,32)/t17-,18+,24+/m1/s1		chebi:24995		lincs	LSM-22028;	;formula	C27H34FN3O6
chebi:88189				Celestin blue B(1+)		1-carbamoyl-7-(diethylamino)-3,4-dihydroxyphenoxazin-5-ium	Celestin blue B cation	328.343	YAWTZTDMXHYGQM-UHFFFAOYSA-O	InChI=1S/C17H17N3O4/c1-3-20(4-2)9-5-6-11-13(7-9)24-16-14(19-11)10(17(18)23)8-12(21)15(16)22/h5-8H,3-4H2,1-2H3,(H3-,18,19,21,22,23)/p+1	C17H18N3O4	C1=2C=CC(=CC1=[O+]C3=C(N2)C(=CC(=C3O)O)C(=O)N)N(CC)CC				reaxys	3915005;	;formula	C17H18N3O4
chebi:110983				1-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C30H41F3N4O5	InChI=1S/C30H41F3N4O5/c1-19-17-37(20(2)18-38)28(39)25-15-24(36-29(40)35-23-10-8-22(9-11-23)30(31,32)33)12-13-26(25)42-21(3)7-5-6-14-41-27(19)16-34-4/h8-13,15,19-21,27,34,38H,5-7,14,16-18H2,1-4H3,(H2,35,36,40)/t19-,20+,21+,27-/m0/s1	594.667	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CNC	JTLOVMZMVDHICP-XTYKIWRDSA-N		chebi:24995		lincs	LSM-22427;	;formula	C30H41F3N4O5
chebi:88180				diethyl(propyl)amine		diethylpropylamine	N-(n-Propyl)diethylamine	N,N-diethylpropan-1-amine	115.217	InChI=1S/C7H17N/c1-4-7-8(5-2)6-3/h4-7H2,1-3H3	N,N-diethylpropylamine	N(CCC)(CC)CC	N,N-Diethyl-n-propylamine	PQZTVWVYCLIIJY-UHFFFAOYSA-N	N-propyldiethylamine	C7H17N	Diethyl-n-propylamine		chebi:32876		cas	4458-31-5;	;reaxys	1731661;	;formula	C7H17N
chebi:38894				3,4,5-trimethylphenyl methylcarbamate		Methylcarbamic acid 3,4,5-trimethylphenyl ester	InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)	C11H15NO2	3,4,5-trimethylphenyl methylcarbamate	3,4,5-Trimethylphenol methylcarbamate	3,4,5-Trimethylphenyl N-methylcarbamate	AUQAUAIUNJIIEP-UHFFFAOYSA-N	CNC(=O)Oc1cc(C)c(C)c(C)c1	193.24234		chebi:23003		cas	2686-99-9;	;beilstein	2052372;	;reaxys	2052372;	;formula	C11H15NO2
chebi:36173				pyridinedicarboxylate		pyridinedicarboxylate	C7H3NO4		chebi:28965		formula	C7H3NO4
chebi:103274				LSM-14618		InChI=1S/C28H29N5O4/c1-3-7-19-10-11-23-24-20(15-32(23)27(19)36)21(16-34)25(33(24)28(37)22-14-29-12-13-30-22)26(35)31-17(2)18-8-5-4-6-9-18/h3-14,17,20-21,24-25,34H,15-16H2,1-2H3,(H,31,35)/t17-,20+,21+,24-,25+/m0/s1	499.562	C28H29N5O4	GAGDVGIWPFJCDU-DYMAAUEWSA-N	CC=CC1=CC=C2[C@@H]3[C@H](CN2C1=O)[C@H]([C@@H](N3C(=O)C4=NC=CN=C4)C(=O)N[C@@H](C)C5=CC=CC=C5)CO		chebi:22475		lincs	LSM-14618;	;formula	C28H29N5O4
chebi:132838				3-hydroxyheptanoic acid		146.185	InChI=1S/C7H14O3/c1-2-3-4-6(8)5-7(9)10/h6,8H,2-5H2,1H3,(H,9,10)	3-hydroxyheptanoic acid	C(C(O)=O)C(CCCC)O	OXSSIXNFGTZQMZ-UHFFFAOYSA-N	C7H14O3		chebi:59845	chebi:59554		hmdb	HMDB61653;	;reaxys	1755590;	;formula	C7H14O3
chebi:74115				2-hydroxypalmitoyl-CoA(4-)		2-hydroxyhexadecanoyl-coenzyme A(4-)	2-hydroxyhexadecanoyl-CoA(4-)	2-hydroxy-C16:0-CoA(4-)	KCYAHSOGWAZYJF-QGGHQSAPSA-J	InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25(45)36(50)66-20-19-39-27(46)17-18-40-34(49)31(48)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-30(61-63(51,52)53)29(47)35(60-26)44-24-43-28-32(38)41-23-42-33(28)44/h23-26,29-31,35,45,47-48H,4-22H2,1-3H3,(H,39,46)(H,40,49)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t25?,26-,29-,30-,31+,35-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxyhexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	C37H62N7O18P3S	2-hydroxypalmitoyl-coenzyme A(4-)	2-OH-palmitoyl-CoA(4-)	1017.91100	2-hydroxyhexadecanoyl-CoA	2-OH-C16:0-CoA(4-)	CCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:83139		formula	C37H62N7O18P3S
chebi:116722				N-[2-(2-chlorophenyl)-5-hydroxy-4-oxo-1-benzopyran-8-yl]-2-(trifluoromethoxy)benzenesulfonamide		IKLZZXGYISJRGG-UHFFFAOYSA-N	511.857	InChI=1S/C22H13ClF3NO6S/c23-13-6-2-1-5-12(13)18-11-16(29)20-15(28)10-9-14(21(20)32-18)27-34(30,31)19-8-4-3-7-17(19)33-22(24,25)26/h1-11,27-28H	C1=CC=C(C(=C1)C2=CC(=O)C3=C(C=CC(=C3O2)NS(=O)(=O)C4=CC=CC=C4OC(F)(F)F)O)Cl	C22H13ClF3NO6S				lincs	LSM-28175;	;formula	C22H13ClF3NO6S
chebi:127668				4-[[[(2S,3S)-8-[[cyclopropyl(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C28H35N3O6	InChI=1S/C28H35N3O6/c1-17-13-31(18(2)16-32)27(34)23-12-22(29-26(33)20-8-9-20)10-11-24(23)37-25(17)15-30(3)14-19-4-6-21(7-5-19)28(35)36/h4-7,10-12,17-18,20,25,32H,8-9,13-16H2,1-3H3,(H,29,33)(H,35,36)/t17-,18-,25+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	KUULAZFVSMPUFO-DPOKWSEZSA-N	509.595		chebi:22723		lincs	LSM-39225;	;formula	C28H35N3O6
chebi:89268				2-Hydroxyestradiol-3-methyl ether		(1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-4,14-diol	C19H26O3	3-O-Methyl-2-hydroxyestradiol	2-Hydroxy-17b-estradiol 3-methyl ether	3,17beta-dihydroxy-2-methoxy-1,3,5[10]-estratriene	3-Methoxy-Estra-1,3,5(10)-triene-2,17b-diol	InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1	2-Hydroxy-3-methoxyestradiol	(17b)-3-methoxy-Estra-1,3,5(10)-triene-2,17-diol	2,3,17beta-trihydroxy-1,3,5[10]-estratriene 2-methyl ether	2-Hydroxyestradiol-3-methylether2-hydroxy-3-methoxy-17beta-estradiol	[C@]12([C@]([C@]3([C@](CC1)(C4=C(CC3)C=C(C(=C4)O)OC)[H])[H])(CC[C@@H]2O)[H])C	2-Hydroxyestradiol 3-methyl ether	302.409	MMKYSUOJWFKECQ-SSTWWWIQSA-N	3-Methoxy-1,3,5[10]-estratriene-2,17beta-diol	2H3MeOE2				cas	5976-65-8;	;hmdb	HMDB00380;	;pmid	11172156	9812172	966757;	;formula	C19H26O3
chebi:17113		chebi:44263	chebi:23946	chebi:4840	chebi:14215	chebi:372804		erythritol		Erythrite	Phycite	erythritol	Phycitol	erythro-tetritol	122.11980	MESO-ERYTHRITOL	OC[C@H](O)[C@H](O)CO	meso-erythritol	L-erythritol	Erythrit	Erythrol	Erythritol	C4H10O4	(2R,3S)-butane-1,2,3,4-tetrol	UNXHWFMMPAWVPI-ZXZARUISSA-N	InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+	mesoerythritol		chebi:48299		wikipedia	Erythritol;	;pdbechem	MRY;	;kegg	C00503;	;formula	C4H10O4;	;beilstein	1719753;	;metacyc	ERYTHRITOL;	;knapsack	C00001161;	;pmid	23890177	19632091	23421980	12639570	9862657	16901854	18369603	163226	22770225	17979222	17336832	23574577;	;cas	149-32-6;	;hmdb	HMDB02994;	;gmelin	82499;	;drugbank	DB04481;	;reaxys	1735878
chebi:121581				1-(1-naphthalenyl)-3-[[2-(2-nitrophenoxy)-1-oxoethyl]amino]urea		InChI=1S/C19H16N4O5/c24-18(12-28-17-11-4-3-10-16(17)23(26)27)21-22-19(25)20-15-9-5-7-13-6-1-2-8-14(13)15/h1-11H,12H2,(H,21,24)(H2,20,22,25)	C1=CC=C2C(=C1)C=CC=C2NC(=O)NNC(=O)COC3=CC=CC=C3[N+](=O)[O-]	OUPAOZBBESVOIZ-UHFFFAOYSA-N	C19H16N4O5	380.355		chebi:35618		lincs	LSM-33024;	;formula	C19H16N4O5
chebi:122109				2-[[anilino(oxo)methyl]amino]-4,5-dimethyl-3-thiophenecarboxamide		C14H15N3O2S	MWIROVVCDJHCQY-UHFFFAOYSA-N	289.354	InChI=1S/C14H15N3O2S/c1-8-9(2)20-13(11(8)12(15)18)17-14(19)16-10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,15,18)(H2,16,17,19)	CC1=C(SC(=C1C(=O)N)NC(=O)NC2=CC=CC=C2)C				lincs	LSM-33552;	;formula	C14H15N3O2S
chebi:75839				quercetin 4'-O-beta-D-glucopyranoside		464.37630	Spiraeoside	InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1	OIUBYZLTFSLSBY-HMGRVEAOSA-N	C21H20O12	2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl beta-D-glucopyranoside	Spiraein	OC[C@H]1O[C@@H](Oc2ccc(cc2O)-c2oc3cc(O)cc(O)c3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O		chebi:28802	chebi:22798		wikipedia	Spiraeoside;	;hmdb	HMDB37932;	;formula	C21H20O12;	;cas	20229-56-5;	;patent	KR20100138395;	;pmid	973455	16102260	20378972	7880864	16218662;	;reaxys	68011
chebi:15506		chebi:12258	chebi:2272	chebi:20792		7-methyl-3-oxooctanoyl-CoA		VAMSVBPIVXQTFY-FUEUKBNZSA-N	3-keto-7-methyloctanoyl-CoA	7-Methyl-3-oxooctanoyl-CoA	921.74166	C30H50N7O18P3S	7-methyl-3-oxooctanoyl-coenzyme A	7-methyl-3-oxooctanoyl-CoA	InChI=1S/C30H50N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h15-17,19,23-25,29,41-42H,5-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1	CC(C)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-keto-7-methyloctanoyl-coenzyme A	S-(7-methyl-3-oxooctanoyl)-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(7-methyl-3-oxooctanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}		chebi:15489	chebi:25271		kegg	C03685;	;formula	C30H50N7O18P3S
chebi:91014				mersacidin zwitterion		mersacidin	InChI=1S/C80H120N20O21S4/c1-14-40(8)61-74(115)82-24-26-122-42(10)62-76(117)87-41(9)66(107)88-48(22-23-59(105)106)68(109)92-52(71(112)95-61)35-124-44(12)64(78(119)89-49(27-37(2)3)69(110)97-62)99-72(113)53-36-125-45(13)65(98-70(111)50(29-46-19-16-15-17-20-46)90-77(118)63-43(11)123-34-47(81)67(108)96-63)79(120)91-51(28-38(4)5)80(121)100-25-18-21-54(100)73(114)86-32-57(103)84-30-55(101)83-31-56(102)85-33-58(104)94-60(39(6)7)75(116)93-53/h15-17,19-20,24,26,37-40,42-45,47-54,60-65H,9,14,18,21-23,25,27-36,81H2,1-8,10-13H3,(H,82,115)(H,83,101)(H,84,103)(H,85,102)(H,86,114)(H,87,117)(H,88,107)(H,89,119)(H,90,118)(H,91,120)(H,92,109)(H,93,116)(H,94,104)(H,95,112)(H,96,108)(H,97,110)(H,98,111)(H,99,113)(H,105,106)/b26-24+/t40-,42+,43+,44+,45+,47+,48+,49+,50+,51+,52+,53+,54+,60+,61+,62?,63-,64-,65-/m1/s1	JSWKNDSDVHJUKY-CYGWNLPQSA-N	3-[(4S,7S,8S,11R,14S,17E,20S,26S)-7-{[(15S,18R,21S,22S,25S,30aS)-22-({N-[(S,3S,6R)-6-azaniumyl-2-methyl-5-oxo-1,4-thiazepane-3-carbonyl]-L-phenylalanyl}amino)-21-methyl-25-(2-methylpropyl)-1,4,7,10,13,16,23,26-octaoxo-15-(propan-2-yl)octacosahydro-1H-pyrrolo[2,1-u][1,4,7,10,13,16,19,22,25]thiaoctaazacyclooctacosine-18-carbonyl]amino}-14-(butan-2-yl)-8,20-dimethyl-23-methylidene-4-(2-methylpropyl)-3,6,12,15,21,24,27-heptaoxo-9,19-dithia-2,5,13,16,22,25,28-heptaazabicyclo[9.9.8]octacos-17-en-26-yl]propanoate	1826.198	C80H120N20O21S4	C(N[C@H](C(N[C@]1(C(N[C@](C(N2CCC[C@]2(C(=O)NCC(NCC(NCC(NCC(N[C@H](C(N[C@H](C(=O)N[C@H]3C(N[C@H](C(NC4C(NC(C(N[C@H](C(N[C@H](C(=O)N[C@](C(NC=CS[C@H]4C)=O)([C@H](C)CC)[H])CS[C@]3(C)[H])=O)CCC([O-])=O)=O)=C)=O)=O)CC(C)C)=O)CS[C@H]1C)=O)C(C)C)=O)=O)=O)=O)[H])=O)(CC(C)C)[H])=O)[H])=O)CC5=CC=CC=C5)(=O)[C@@]6(NC([C@H](CS[C@H]6C)[NH3+])=O)[H]		chebi:60466		formula	C80H120N20O21S4
chebi:115240				pCpC		C18H26N6O15P2	628.379	InChI=1S/C18H26N6O15P2/c19-9-1-3-23(17(28)21-9)15-12(26)11(25)7(37-15)5-36-41(33,34)39-14-8(6-35-40(30,31)32)38-16(13(14)27)24-4-2-10(20)22-18(24)29/h1-4,7-8,11-16,25-27H,5-6H2,(H,33,34)(H2,19,21,28)(H2,20,22,29)(H2,30,31,32)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1	5'-O-phosphonocytidylyl-(3'->5')-cytidine	CpCp	SMPRZROHMIPVJH-NCOIDOBVSA-N	Cp-Cp	O(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(=O)N=C(N)C=C2)P(O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C(=O)N=C(N)C=C4)COP(=O)(O)O)(=O)O		chebi:48638		pmid	22817898;	;formula	C18H26N6O15P2;	;reaxys	1204397
chebi:40479				3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)benzoic acid		C11H8N6O3	InChI=1S/C11H8N6O3/c12-11-13-8-7(9(18)14-11)15-17(16-8)6-3-1-2-5(4-6)10(19)20/h1-4H,(H,19,20)(H3,12,13,14,16,18)	3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)benzoic acid	[H]OC(=O)c1c([H])c([H])c([H])c(c1[H])-n1nc2nc(nc(O[H])c2n1)N([H])[H]	272.21986	KNLLRZNGRRRPEW-UHFFFAOYSA-N	3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-BENZOIC ACID				pdbechem	A45;	;formula	C11H8N6O3
chebi:123642				N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		InChI=1S/C28H45N5O6S/c1-20-15-33(21(2)18-34)28(35)24-14-23(30(4)5)11-12-25(24)39-22(3)10-8-9-13-38-26(20)16-32(7)40(36,37)27-17-31(6)19-29-27/h11-12,14,17,19-22,26,34H,8-10,13,15-16,18H2,1-7H3/t20-,21+,22-,26-/m1/s1	579.754	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C	UJYZNBPSVBHVBP-UXGLMHHASA-N	C28H45N5O6S		chebi:24995		lincs	LSM-35084;	;formula	C28H45N5O6S
chebi:29215				selenide(.1-)		InChI=1S/Se/q-1	selenide(.1-)	selanidyl	[Se-]	SUHKCRJAAHZROE-UHFFFAOYSA-N	78.96000	Se	Se(.-)				formula	Se
chebi:65122				3-substituted propionyl-CoA		3-substituted propanoyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*]	3-substituted propionyl-coenzyme A	3-substituted propanoyl-coenzyme A	C24H39N7O17P3SR		chebi:17984		formula	C24H39N7O17P3SR
chebi:102435				LSM-13786		InChI=1S/C30H35N3O5S2/c1-20-15-33(21(2)17-34)30(35)29-28(25-11-7-8-12-26(25)32(29)4)24-10-6-5-9-22(24)18-38-27(20)16-31(3)40(36,37)23-13-14-39-19-23/h5-14,19-21,27,34H,15-18H2,1-4H3/t20-,21-,27+/m0/s1	C30H35N3O5S2	XFTZCOPLMXQWPM-NOMHHCBYSA-N	581.749	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CSC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-13786;	;formula	C30H35N3O5S2
chebi:22967				butyn-1-ols				chebi:73474	chebi:15734		
chebi:25812				ozone		InChI=1S/O3/c1-3-2	ozone	[O-][O+]=O	trioxygene	CBENFWSGALASAD-UHFFFAOYSA-N	Trisauerstoff	ozono	trioxygen	Ozon	[OO2]	O3	47.99820		chebi:33265		wikipedia	Ozone;	;hmdb	HMDB35409;	;formula	O3;	;gmelin	1101;	;cas	10028-15-6;	;reaxys	4921393;	;pmid	15963550	23517299	19827485	23501341	19519548	12509241	23488636	10226494	11568152	19723209	8255146	23556239	20477724	7763188	18250191	15598576	9202716	24188305	10552743	11029342	10205911	17674823	1717074	19580672	24176344	24001808	18699586	11203434;	;molbase	931
chebi:113753				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		WNQBBBBVHQGMNA-SGQNLQFHSA-N	InChI=1S/C31H43N3O4/c1-22-18-34(23(2)21-35)31(37)27-17-26(32-30(36)16-24-10-6-4-7-11-24)14-15-28(27)38-29(22)20-33(3)19-25-12-8-5-9-13-25/h4,6-7,10-11,14-15,17,22-23,25,29,35H,5,8-9,12-13,16,18-21H2,1-3H3,(H,32,36)/t22-,23-,29+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	C31H43N3O4	521.692		chebi:22160		lincs	LSM-25185;	;formula	C31H43N3O4
chebi:112435				4-[[[2,6-bis(1-pyrrolidinyl)-4-pyrimidinyl]hydrazo]methylidene]-2-hydroxy-1-cyclohexa-2,5-dienone		FAESPRFRLFGCRP-UHFFFAOYSA-N	C1CCN(C1)C2=CC(=NC(=N2)N3CCCC3)NNC=C4C=CC(=O)C(=C4)O	368.434	C19H24N6O2	InChI=1S/C19H24N6O2/c26-15-6-5-14(11-16(15)27)13-20-23-17-12-18(24-7-1-2-8-24)22-19(21-17)25-9-3-4-10-25/h5-6,11-13,20,27H,1-4,7-10H2,(H,21,22,23)				lincs	LSM-23847;	;formula	C19H24N6O2
chebi:4280				(2R,4S)-2,4-diaminopentanoic acid		PCEJMSIIDXUDSN-IUYQGCFVSA-N	C[C@H](N)C[C@@H](N)C(O)=O	C5H12N2O2	D-threo-2,4-Diaminopentanoate	132.16106	(2R,4S)-2,4-diaminopentanoic acid	(2R,4S)-2,4-Diaminopentanoate	InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/t3-,4+/m0/s1		chebi:904		beilstein	7110771;	;kegg	C03943;	;formula	C5H12N2O2
chebi:108424				7,7-dimethyl-1-(4-methylphenyl)-2,5-dioxo-N-(2-oxo-3-thiolanyl)-6,8-dihydroquinoline-3-carboxamide		XFUCGEALYDLJRD-UHFFFAOYSA-N	CC1=CC=C(C=C1)N2C3=C(C=C(C2=O)C(=O)NC4CCSC4=O)C(=O)CC(C3)(C)C	InChI=1S/C23H24N2O4S/c1-13-4-6-14(7-5-13)25-18-11-23(2,3)12-19(26)15(18)10-16(21(25)28)20(27)24-17-8-9-30-22(17)29/h4-7,10,17H,8-9,11-12H2,1-3H3,(H,24,27)	424.515	C23H24N2O4S				lincs	LSM-19800;	;formula	C23H24N2O4S
chebi:82422				5-Chloro-ortho-toluidine		WRZOMWDJOLIVQP-UHFFFAOYSA-N	141.59800	C7H8ClN	InChI=1S/C7H8ClN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3	Cc1ccc(Cl)cc1N	5-Chloro-o-toluidine				cas	95-79-4;	;kegg	C19366;	;formula	C7H8ClN
chebi:80960				Indole-3-acetaldoxime N-oxide		IAOx N-oxide	O\\[N+]([O-])=C/Cc1c[nH]c2ccccc12	190.19860	LZEDEUNADWSJKX-UHFFFAOYSA-N	C10H10N2O2	InChI=1S/C10H10N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2,(H,13,14)				kegg	C17204;	;formula	C10H10N2O2
chebi:65750				N-methylfluvirucin A1		442.63240	WZHRZOAOWSWFFT-JBKILYGRSA-N	3-[(3-methylamino-3,6-dideoxy-alpha-L-talopyranosyl) oxy]-2,6-dimethyl-10-ethyl-13-tridecanolactam	(3R,4S,7R,11S)-11-ethyl-3,7-dimethyl-2-oxoazacyclotetradecan-4-yl 3,6-dideoxy-3-(methylamino)-alpha-L-talopyranoside	[H][C@]1(O[C@@H](C)[C@@H](O)[C@@H](NC)[C@H]1O)O[C@H]1CC[C@H](C)CCC[C@H](CC)CCCNC(=O)[C@@H]1C	C24H46N2O5	InChI=1S/C24H46N2O5/c1-6-18-10-7-9-15(2)12-13-19(16(3)23(29)26-14-8-11-18)31-24-22(28)20(25-5)21(27)17(4)30-24/h15-22,24-25,27-28H,6-14H2,1-5H3,(H,26,29)/t15-,16-,17+,18+,19+,20-,21-,22-,24+/m1/s1		chebi:24995		pmid	17636954;	;formula	C24H46N2O5;	;reaxys	11289519
chebi:79478				17-Methylandrosta-4,6-diene-3beta,17beta-diol 3-acetate		344.48770	C22H32O3	CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3C=CC2=C1	InChI=1S/C22H32O3/c1-14(23)25-16-7-10-20(2)15(13-16)5-6-17-18(20)8-11-21(3)19(17)9-12-22(21,4)24/h5-6,13,16-19,24H,7-12H2,1-4H3/t16-,17+,18-,19-,20-,21-,22-/m0/s1	CGBFTMGKAPXWPF-YRCTWBNTSA-N				kegg	C14954;	;formula	C22H32O3
chebi:102724				N-[(2R,3S,6S)-6-(2-anilino-2-oxoethyl)-2-(hydroxymethyl)-3-oxanyl]cyclopropanecarboxamide		C18H24N2O4	332.395	SOYBDXBXTZOLGY-JYJNAYRXSA-N	InChI=1S/C18H24N2O4/c21-11-16-15(20-18(23)12-6-7-12)9-8-14(24-16)10-17(22)19-13-4-2-1-3-5-13/h1-5,12,14-16,21H,6-11H2,(H,19,22)(H,20,23)/t14-,15-,16-/m0/s1	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NC2=CC=CC=C2)CO)NC(=O)C3CC3				lincs	LSM-14070;	;formula	C18H24N2O4
chebi:4285				DCI		InChI=1S/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3/t11-/m0/s1	248.149	Dichloroisoproterenol	CC(C)NC[C@H](O)c1ccc(Cl)c(Cl)c1	VKMGSWIFEHZQRS-NSHDSACASA-N	C11H15Cl2NO	DCI		chebi:23697		cas	59-61-0;	;kegg	C11772;	;formula	C11H15Cl2NO
chebi:100667				N-[(5S,6R,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4F	InChI=1S/C32H36FN3O5/c1-21-18-36(32(39)25-12-8-9-13-27(25)33)22(2)20-41-28-17-24(34-30(37)16-23-10-6-5-7-11-23)14-15-26(28)31(38)35(3)19-29(21)40-4/h5-15,17,21-22,29H,16,18-20H2,1-4H3,(H,34,37)/t21-,22+,29-/m1/s1	C32H36FN3O5	QUELGMPZNWRZSJ-UETOGOEVSA-N	561.645		chebi:24995		lincs	LSM-12041;	;formula	C32H36FN3O5
chebi:113331				1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	C20H36N6O4	NAXYJFNCLMAYPS-LZLYRXPVSA-N	InChI=1S/C20H36N6O4/c1-14(2)22-20(29)24(5)11-18-15(3)10-25(16(4)12-27)19(28)7-6-8-26-17(13-30-18)9-21-23-26/h9,14-16,18,27H,6-8,10-13H2,1-5H3,(H,22,29)/t15-,16+,18+/m0/s1	424.538		chebi:24995		lincs	LSM-24742;	;formula	C20H36N6O4
chebi:71034				13-methyltetradecanal		226.39810	13-methyltetradecanal	KEKMLOYOUUVRDN-UHFFFAOYSA-N	[H]C(=O)CCCCCCCCCCCC(C)C	C15H30O	isopentadecanal	InChI=1S/C15H30O/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16/h14-15H,3-13H2,1-2H3		chebi:17176		patent	US7109364;	;reaxys	5860856;	;formula	C15H30O
chebi:121882				N-[(2-methoxyphenyl)methyl]-4-[[[2-(4-methyl-1-piperidinyl)-3,4-dioxo-1-cyclobutenyl]amino]methyl]-1-cyclohexanecarboxamide		InChI=1S/C26H35N3O4/c1-17-11-13-29(14-12-17)23-22(24(30)25(23)31)27-15-18-7-9-19(10-8-18)26(32)28-16-20-5-3-4-6-21(20)33-2/h3-6,17-19,27H,7-16H2,1-2H3,(H,28,32)	CC1CCN(CC1)C2=C(C(=O)C2=O)NCC3CCC(CC3)C(=O)NCC4=CC=CC=C4OC	C26H35N3O4	453.575	CUJYFONSAXZOTO-UHFFFAOYSA-N		chebi:51683		lincs	LSM-33325;	;formula	C26H35N3O4
chebi:5828				Hymexazol O-glucoside		InChI=1S/C10H15NO7/c1-4-2-6(11-18-4)17-10-9(15)8(14)7(13)5(3-12)16-10/h2,5,7-10,12-15H,3H2,1H3/t5-,7-,8+,9-,10-/m1/s1	Hymexazol O-glucoside	HOG	261.229	C10H15NO7	MXURVUIFJOLZNZ-SVFDORGDSA-N	Cc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)no1				kegg	C11102;	;formula	C10H15NO7
chebi:16064		chebi:58643	chebi:20005	chebi:59447	chebi:11789	chebi:11787		keto-3-deoxy-D-manno-octulosonate		keto-3-deoxy-D-manno-oct-2-ulosonate	3-deoxyoctulosonate	237.18400	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O	2-Dehydro-3-deoxy-D-octonate	C8H13O8	KYQCXUMVJGMDNG-SHUUEZRQSA-M	3-deoxy-D-manno-octulosonate	InChI=1S/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/p-1/t3-,5-,6-,7-/m1/s1		chebi:24961		kegg	C01187;	;formula	C8H13O8
chebi:111796				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		C17H27N3O5S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CNC)[C@@H](C)CO	385.480	HMGKWXPABBQPJW-MQIPJXDCSA-N	InChI=1S/C17H27N3O5S/c1-11-9-20(12(2)10-21)17(22)14-7-13(19-26(4,23)24)5-6-15(14)25-16(11)8-18-3/h5-7,11-12,16,18-19,21H,8-10H2,1-4H3/t11-,12-,16+/m0/s1		chebi:35358		lincs	LSM-23209;	;formula	C17H27N3O5S
chebi:52454				gold-197		PCHJSUWPFVWCPO-IGMARMGPSA-N	196.96655	InChI=1S/Au/i1+0	(197)Au	Au	gold-197	[197Au]	(197)79Au		chebi:30050		formula	Au
chebi:34041				1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(8-(2E,4Z-decadienoyloxy)-5,6-octadienoyl)-sn-glycerol		C57H88O8	1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(8-(2E,4Z-decadienoyloxy)-5,6-octadienoyl)-sn-glycerol	CCCCC\\C=C/C=C/C(=O)OCC=C=CCCCC(=O)OCC(COC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC)OC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC	901.306	MURVBZHSZNEGRB-PLSBLKJFSA-N	InChI=1S/C57H88O8/c1-4-7-10-13-16-18-20-22-24-26-28-30-33-37-42-47-55(59)63-51-53(65-57(61)49-44-38-34-31-29-27-25-23-21-19-17-14-11-8-5-2)52-64-56(60)48-43-39-35-40-45-50-62-54(58)46-41-36-32-15-12-9-6-3/h7-8,10-11,16-19,22-25,32,35-36,41,45-46,53H,4-6,9,12-15,20-21,26-31,33-34,37-39,42-44,47-52H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,25-23-,36-32-,46-41+		chebi:17855		kegg	C13867;	;formula	C57H88O8
chebi:104981				1-[1-(4-butan-2-ylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]thiourea		344.491	MLLCULQTRUENTM-UHFFFAOYSA-N	InChI=1S/C20H25FN2S/c1-4-14(2)17-7-9-18(10-8-17)15(3)23-20(24)22-13-16-5-11-19(21)12-6-16/h5-12,14-15H,4,13H2,1-3H3,(H2,22,23,24)	CCC(C)C1=CC=C(C=C1)C(C)NC(=S)NCC2=CC=C(C=C2)F	C20H25FN2S				lincs	LSM-16344;	;formula	C20H25FN2S
chebi:93675				N,N-diethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine		InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3	CCN(CC)C1=CC(=NC2=NC=NN12)C	205.260	GSNOZLZNQMLSKJ-UHFFFAOYSA-N	C10H15N5				lincs	LSM-4152;	;formula	C10H15N5
chebi:86518				N-(icosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine		C36H73N2O6P	2-aminoethyl (2S,3R,4E)-3-hydroxy-2-(icosanoylamino)tetradec-4-en-1-yl hydrogen phosphate	660.94840	YZEKNINLRZQHRK-WSYRTZMQSA-N	InChI=1S/C36H73N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-12-10-8-6-4-2/h27,29,34-35,39H,3-26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b29-27+/t34-,35+/m0/s1	PE-Cer(d14:1/20:0)	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)\\C=C\\CCCCCCCCC	PE-Cer(d14:1(4E)/20:0)		chebi:83764	chebi:86517		formula	C36H73N2O6P;	;lipid_maps_instance	LMSP03020005
chebi:128933				1-[(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-2-(hydroxymethyl)-1-(1-oxopropyl)-1,6-diazaspiro[3.3]heptan-6-yl]-1-propanone		YSMZUGMPGSMHFK-OFNKIYASSA-N	410.482	InChI=1S/C24H27FN2O3/c1-3-21(29)26-14-24(15-26)23(20(13-28)27(24)22(30)4-2)18-7-5-16(6-8-18)17-9-11-19(25)12-10-17/h5-12,20,23,28H,3-4,13-15H2,1-2H3/t20-,23+/m1/s1	C24H27FN2O3	CCC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)CC)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)F				lincs	LSM-40485;	;formula	C24H27FN2O3
chebi:133176				glycohyocholic acid		C(C[C@@H](C)[C@@]1([C@@]2([C@]([C@]3([C@](CC2)([C@@]4([C@@](C[C@@H](CC4)O)([C@H]([C@H]3O)O)[H])C)[H])[H])(CC1)[H])C)[H])C(NCC(O)=O)=O	465.624	N-(3alpha,6alpha,7alpha-trihydroxy-5beta-cholan-24-oyl)glycine	C26H43NO6	N-hyocholoylglycine	ZQYUKJFJPJDMMR-ZDWCHQGWSA-N	InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1	N-[(3alpha,5beta,6alpha,7alpha)-3,6,7-trihydroxy-24-oxocholan-24-yl]glycine	hyocholic acid-glycine conjugate				pmid	23008527	27458508;	;formula	C26H43NO6
chebi:60063				cobalt-precorrin-5B(8-)		929.74400	XHLLHKIBBMZXKO-NXQAVURYSA-D	C43H42CoN4O16	InChI=1S/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,24H,5-14,17-19H2,1-4H3,(H10,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-10/b39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1	cobalt-precorrin-5B	C[C@@]1(CCC([O-])=O)[C@@H](CC([O-])=O)C2=C3N4C(=CC5=[N+]6C(C[C@]7(C)N8C(=CC1=[N+]2[Co--]468)C(CCC([O-])=O)=C7CC([O-])=O)=C(CCC([O-])=O)[C@]5(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O		chebi:59140		formula	C43H42CoN4O16
chebi:101278		chebi:4602		diltiazem		InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1	HSUGRBWQSSZJOP-RTWAWAEBSA-N	C22H26N2O4S	(+)-cis-5-[2-(dimethylamino)ethyl]-2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one acetate ester	COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O	Acetic acid (2S,3S)-5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester	diltiazemum	(2S-cis)-3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one	diltiazem	(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate	(2S,3S)-5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetate	d-cis-diltiazem	414.51800	D-cis-diltiazem		chebi:82814		wikipedia	Diltiazem;	;beilstein	3573079;	;lincs	LSM-2523;	;kegg	D07845	C06958;	;hmdb	HMDB14487;	;formula	C22H26N2O4S;	;drugbank	DB00343;	;cas	42399-41-7;	;patent	US4552695	DE3415035	US3562257	DE1805714;	;pmid	19167257	11937779	8369596	24261918	25122162	23687551	16651034;	;reaxys	3573079
chebi:34668				Dehydrosoyasaponin I		C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC(=O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]1O	DHS-I	C48H76O18	Dehydrosoyasaponin I	InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1	941.108	CROUPKILZUPLQA-ITVSDQETSA-N				cas	117210-14-7;	;kegg	C13837;	;knapsack	C00030105;	;formula	C48H76O18
chebi:92530				LSM-2664		393.824	LJUABYFUJVRUSJ-FRVJLOGJSA-N	C21H16ClN3O3	C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)C4=C(C=C(C=C4)NC(=O)C5=CC=CC=N5)Cl	InChI=1S/C21H16ClN3O3/c22-14-10-13(24-19(26)15-3-1-2-8-23-15)6-7-16(14)25-20(27)17-11-4-5-12(9-11)18(17)21(25)28/h1-8,10-12,17-18H,9H2,(H,24,26)/t11-,12+,17-,18+				lincs	LSM-2664;	;formula	C21H16ClN3O3
chebi:121744				2,6-dimethoxybenzoic acid [[amino(pyridin-4-yl)methylidene]amino] ester		OZEFPPKPFJGKSL-UHFFFAOYSA-N	COC1=C(C(=CC=C1)OC)C(=O)ON=C(C2=CC=NC=C2)N	InChI=1S/C15H15N3O4/c1-20-11-4-3-5-12(21-2)13(11)15(19)22-18-14(16)10-6-8-17-9-7-10/h3-9H,1-2H3,(H2,16,18)	C15H15N3O4	301.298		chebi:25238		lincs	LSM-33186;	;formula	C15H15N3O4
chebi:60065				alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine(1-)		alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphing-4-enine	941.02190	C42H72N2O21R		chebi:88071	chebi:35757		formula	C42H72N2O21R
chebi:95102				4-[4-[5-[4-[(cyclopropylamino)methyl]anilino]-1,2-dihydropyrazol-3-ylidene]-1-cyclohexa-2,5-dienylidene]-3-hydroxy-1-cyclohexa-2,5-dienone		C1CC1NCC2=CC=C(C=C2)NC3=C/C(=C/4\\C=C/C(=C/5\\C=CC(=O)C=C5O)/C=C4)/NN3	BYFCMDWKTJJQGR-JUKYZOBSSA-N	412.485	InChI=1S/C25H24N4O2/c30-21-11-12-22(24(31)13-21)17-3-5-18(6-4-17)23-14-25(29-28-23)27-20-7-1-16(2-8-20)15-26-19-9-10-19/h1-8,11-14,19,26-29,31H,9-10,15H2/b22-17-,23-18-	C25H24N4O2				lincs	LSM-6362;	;formula	C25H24N4O2
chebi:84475				1-palmitoyl-sn-glycero-3-phosphoglycerol(1-)		483.55370	BVJSKAUUFXBDOB-BPGUCPLFSA-M	InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20?,21-/m1/s1	CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)CO	C22H44O9P	2,3-dihydroxypropyl (2R)-3-(hexadecanoyloxy)-2-hydroxypropyl phosphate	PG(16:0/0:0)	1-hexadecanoyl-sn-glycero-3-phospho-glycerol	1-hexadecanoyl-sn-glycero-3-phosphoglycerol(1-)		chebi:75111		pmid	25580854;	;formula	C22H44O9P
chebi:111306				N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-[(2,5-dimethylphenyl)thio]acetamide		C21H28N2O4S2	BBECHTZOSJYMLD-UHFFFAOYSA-N	CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)OC)NC(=O)CSC2=C(C=CC(=C2)C)C	InChI=1S/C21H28N2O4S2/c1-6-23(7-2)29(25,26)17-10-11-19(27-5)18(13-17)22-21(24)14-28-20-12-15(3)8-9-16(20)4/h8-13H,6-7,14H2,1-5H3,(H,22,24)	436.591		chebi:35358		lincs	LSM-22762;	;formula	C21H28N2O4S2
chebi:38139				(1S,2R)-1,2-dihydronaphthalene-1,2-diol		InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m1/s1	(1S,2R)-1,2-dihydronaphthalene-1,2-diol	162.18520	QPUHWUSUBHNZCG-ZJUUUORDSA-N	C10H10O2	O[C@@H]1C=Cc2ccccc2[C@@H]1O		chebi:15561		beilstein	5377369;	;reaxys	5377369;	;formula	C10H10O2
chebi:80050				Lyngbyatoxin		CC(C)C1N(C)c2ccc(c3[nH]cc(CC(CO)NC1=O)c23)C(C)(CCC=C(C)C)C=C	C27H39N3O2	KISDGNGREAJPQR-UHFFFAOYSA-N	InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)	437.61750				cas	70497-14-2;	;kegg	C15720;	;formula	C27H39N3O2
chebi:62379				beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc		2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-[alpha-L-fucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose	KYHABCDOVOBVOI-TWESURAMSA-N	InChI=1S/C28H48N2O19/c1-7-15(34)19(38)21(40)27(44-7)43-6-12-23(48-26-13(29-9(3)32)18(37)17(36)11(5-31)47-26)24(14(25(42)46-12)30-10(4)33)49-28-22(41)20(39)16(35)8(2)45-28/h7-8,11-28,31,34-42H,5-6H2,1-4H3,(H,29,32)(H,30,33)/t7-,8-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26-,27+,28-/m0/s1	beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->3)]-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc	N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosamine	C28H48N2O19	716.68270	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-[6-deoxy-alpha-L-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose				pmid	21237664;	;formula	C28H48N2O19
chebi:9055				Scoparone		GUAFOGOEJLSQBT-UHFFFAOYSA-N	Scoparone	206.195	InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3	6,7-Dimethoxycoumarin	C11H10O4	COc1cc2ccc(=O)oc2cc1OC				cas	120-08-1;	;kegg	C09311;	;knapsack	C00002498;	;formula	C11H10O4
chebi:101633				LSM-12996		PBZGESVUNIXUSB-XFAGBWLFSA-N	C25H32N2O4	424.534	InChI=1S/C25H32N2O4/c1-17-13-27(18(2)15-28)25(30)23-12-8-7-11-22(23)21-10-6-5-9-20(21)16-31-24(17)14-26(4)19(3)29/h5-12,17-18,24,28H,13-16H2,1-4H3/t17-,18-,24-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C)[C@@H](C)CO				lincs	LSM-12996;	;formula	C25H32N2O4
chebi:28445		chebi:9987	chebi:27289		vincristine		InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1	leurocristine	22-Oxovincaleukoblastine	Vincristine	C46H56N4O10	[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC	22-oxovincaleukoblastine	OGWKCGZFUXNPDA-XQKSVPLYSA-N	824.95780		chebi:25248	chebi:47622	chebi:24079	chebi:26878		cas	57-22-7;	;kegg	C07204	D08679;	;formula	C46H56N4O10;	;beilstein	4779289;	;drugbank	DB00541;	;knapsack	C00001783
chebi:59927				N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-glucosamine		BXVPZDGOKHWNAM-SGZQVOMCSA-N	382.36360	4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-amino-2-deoxy-alpha-D-glucopyranose	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranose	C14H26N2O10	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)[C@@H](O)O[C@@H]1CO	InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+/m1/s1		chebi:59922		beilstein	8519017;	;formula	C14H26N2O10
chebi:30087				guanidinium		[C(NH2)3](+)	InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1	guanidine	ZRALSGWEFCBTJO-UHFFFAOYSA-O	CH6N3	guanidinium	60.07856	diaminomethaniminium	NC(N)=[NH2+]		chebi:60251		beilstein	1902006;	;gmelin	239627;	;formula	CH6N3
chebi:121345				N-[(1,5-dimethyl-2-pyrrolyl)methyl]-1-(4-methylphenyl)-5-oxo-3-pyrrolidinecarboxamide		CC1=CC=C(C=C1)N2CC(CC2=O)C(=O)NCC3=CC=C(N3C)C	WUSZFGNXLYQDHA-UHFFFAOYSA-N	C19H23N3O2	325.406	InChI=1S/C19H23N3O2/c1-13-4-7-16(8-5-13)22-12-15(10-18(22)23)19(24)20-11-17-9-6-14(2)21(17)3/h4-9,15H,10-12H2,1-3H3,(H,20,24)				lincs	LSM-32788;	;formula	C19H23N3O2
chebi:28110		chebi:7143	chebi:21540		N-acetyl-D-mannosaminolactone		C8H13NO6	N-Acetyl-D-mannosaminolactone	2-acetamido-2-deoxy-D-mannono-1,5-lactone	InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-/m1/s1	NELQYZRSPDCGRQ-XZBKPIIZSA-N	CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O	N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-oxooxan-3-yl]acetamide	219.19196		chebi:17970		kegg	C03776;	;formula	C8H13NO6
chebi:133059				3''-hydroxycannabidiol		330.462	3''-HO-cannabidiol	C=1(C(=CC(=CC1O)CCC(CC)O)O)[C@H]2[C@](CCC(=C2)C)([H])C(C)=C	(1'R,2'R)-4-(3-hydroxypentyl)-5'-methyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydrobiphenyl-2,6-diol	3''-OH-CBD	OEOXRPUFTSADIH-UQJFVLDMSA-N	3''-hydroxy-cannabidiol	C21H30O3	3''-OH-cannabidiol	InChI=1S/C21H30O3/c1-5-16(22)8-7-15-11-19(23)21(20(24)12-15)18-10-14(4)6-9-17(18)13(2)3/h10-12,16-18,22-24H,2,5-9H2,1,3-4H3/t16?,17-,18+/m0/s1	3''-hydroxy-CBD	3''-HO-CBD		chebi:35681		pmid	21704641;	;formula	C21H30O3;	;reaxys	22690710
chebi:17965		chebi:24905	chebi:6034	chebi:14471		isoorientin		448.37690	C21H20O11	ODBRNZZJSYPIDI-VJXVFPJBSA-N	Luteolin-6-C-beta-D-glucoside	InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1	Isoorientin	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1	(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-glucitol	Homoorientin	2-(3,4-dihydroxyphenyl)-6-beta-D-glucopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one				wikipedia	Isoorientin;	;kegg	C01821;	;formula	C21H20O11;	;lipid_maps_instance	LMPK12110469;	;cas	4261-42-1;	;pmid	23220614	22529049	22948221	22980875	21080643	23026832;	;knapsack	C00001055;	;reaxys	68256
chebi:87797				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc6S		609.555	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc6S	Fucalpha1-2Galbeta1-3(6S)GlcNAcbeta	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose	6-deoxy-alpha-L-galactosyl-(1->2)-beta-D-galactosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucose	InChI=1S/C20H35NO18S/c1-5-10(24)13(27)15(29)19(35-5)39-17-14(28)11(25)7(3-22)37-20(17)38-16-9(21-6(2)23)18(30)36-8(12(16)26)4-34-40(31,32)33/h5,7-20,22,24-30H,3-4H2,1-2H3,(H,21,23)(H,31,32,33)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-6-O-sulfo-beta-D-glucosamine	C20H35NO18S	Fuca1-2Galb1-3(6S)GlcNAcb	[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)COS(O)(=O)=O)O)NC(C)=O	RPRUOELZAONZTL-QVPNGJTFSA-N		chebi:37909		pmid	25568069;	;formula	C20H35NO18S
chebi:113405				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		430.545	QSHHTQCGWZKCKD-OPYAIIAOSA-N	InChI=1S/C22H34N6O3/c1-17-11-28(18(2)15-29)22(30)7-5-9-27-13-20(24-25-27)16-31-21(17)14-26(3)12-19-6-4-8-23-10-19/h4,6,8,10,13,17-18,21,29H,5,7,9,11-12,14-16H2,1-3H3/t17-,18-,21+/m1/s1	C22H34N6O3	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CN=CC=C3)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-24815;	;formula	C22H34N6O3
chebi:47780		chebi:47359	chebi:3754		clomipramine		3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine	Clomipramine	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12	3-chloroimipramine	G 34586	GDLIGKIOYRNHDA-UHFFFAOYSA-N	monochlorimipramine	chlorimipramine	C19H23ClN2	3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethyl-1-propanamine	3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE	314.85210	InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3				wikipedia	Clomipramine;	;beilstein	1323477;	;lincs	LSM-3171;	;kegg	D07727	C06918;	;pdbechem	CXX;	;formula	314.85210	C19H23ClN2;	;patent	US3467650	CH371799;	;cas	303-49-1;	;drugbank	DB01242;	;pmid	12084414	16085036	12007764	19747949	17471183	19810911;	;reaxys	1323477
chebi:31030				(-)-tortuosamine		QFRVOGLOHJOHAY-HXUWFJFHSA-N	Tortuosamine	2-[(6S)-6-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]-N-methylethanamine	(-)-Tortuosamine	326.43260	CNCC[C@@]1(CCc2ncccc2C1)c1ccc(OC)c(OC)c1	C20H26N2O2	InChI=1S/C20H26N2O2/c1-21-12-10-20(9-8-17-15(14-20)5-4-11-22-17)16-6-7-18(23-2)19(13-16)24-3/h4-7,11,13,21H,8-10,12,14H2,1-3H3/t20-/m1/s1				beilstein	8075592;	;kegg	C12260;	;formula	C20H26N2O2
chebi:117107				1-(2-chlorophenyl)-3-(3-phenylpropyl)thiourea		304.839	InChI=1S/C16H17ClN2S/c17-14-10-4-5-11-15(14)19-16(20)18-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H2,18,19,20)	C1=CC=C(C=C1)CCCNC(=S)NC2=CC=CC=C2Cl	C16H17ClN2S	HLESNLDLVYVEGQ-UHFFFAOYSA-N				lincs	LSM-28554;	;formula	C16H17ClN2S
chebi:74746				1-methyl-imidazole-4-carboxylic acid		WZTRQGJMMHMFGH-UHFFFAOYSA-N	Cn1cnc(c1)C(O)=O	126.11330	1-methyl-1H-imidazole-4-carboxylic acid	C5H6N2O2	InChI=1S/C5H6N2O2/c1-7-2-4(5(8)9)6-3-7/h2-3H,1H3,(H,8,9)		chebi:38307		reaxys	742407;	;formula	C5H6N2O2
chebi:121568				1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5,7-diphenyl-2-pyrazolo[1,5-a]pyrimidinyl)methanone		440.495	InChI=1S/C26H24N4O3/c31-25(29-13-11-26(12-14-29)32-15-16-33-26)22-18-24-27-21(19-7-3-1-4-8-19)17-23(30(24)28-22)20-9-5-2-6-10-20/h1-10,17-18H,11-16H2	C26H24N4O3	C1CN(CCC12OCCO2)C(=O)C3=NN4C(=CC(=NC4=C3)C5=CC=CC=C5)C6=CC=CC=C6	KLARLECYBZJKAD-UHFFFAOYSA-N				lincs	LSM-33011;	;formula	C26H24N4O3
chebi:99687				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		FOSRSIPYUZSGIW-UXLOVFDUSA-N	C30H33N3O6	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCCC5=CC=CC=C5	531.601	InChI=1S/C30H33N3O6/c1-37-22-10-7-20(8-11-22)32-30(36)33-21-9-12-26-24(15-21)25-16-23(38-27(18-34)29(25)39-26)17-28(35)31-14-13-19-5-3-2-4-6-19/h2-12,15,23,25,27,29,34H,13-14,16-18H2,1H3,(H,31,35)(H2,32,33,36)/t23-,25-,27+,29+/m1/s1				lincs	LSM-11066;	;formula	C30H33N3O6
chebi:31715				Iotrolan		Iotrolan	C37H48I6N6O18				cas	79770-24-4;	;kegg	D01714;	;formula	C37H48I6N6O18
chebi:68072				chrysogeside D		InChI=1S/C43H79NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-26-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-23-25-29-34(3)28-24-21-11-9-7-5-2/h26-27,29-31,35-41,43,45-50H,4-25,28,32-33H2,1-3H3,(H,44,51)/b30-27+,31-26+,34-29+/t35-,36+,37+,38+,39+,40-,41+,43+/m0/s1	SSNZBMSHTYMPDC-DDSPGNMTSA-N	754.08870	C43H79NO9	CCCCCCCCCCCCCCC\\C=C\\[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CC\\C=C(/C)CCCCCCCC	(2R,3E)-N-[(2S,3R,4E,8E)-1-(beta-D-glucopyranosyloxy)-3-hydroxy-9-methylheptadeca-4,8-dien-2-yl]-2-hydroxynonadec-3-enamide		chebi:83264		pmid	21381678;	;formula	C43H79NO9;	;reaxys	21559832
chebi:115529				6,7-diethoxy-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one		CCOC1=C(C=C2C(=C1)C(=O)N(C(=S)N2)CCCOC)OCC	InChI=1S/C16H22N2O4S/c1-4-21-13-9-11-12(10-14(13)22-5-2)17-16(23)18(15(11)19)7-6-8-20-3/h9-10H,4-8H2,1-3H3,(H,17,23)	WBCIAHUEWFZRQG-UHFFFAOYSA-N	338.424	C16H22N2O4S				lincs	LSM-26986;	;formula	C16H22N2O4S
chebi:99402				N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C27H31N3O7/c1-3-10-28-25(31)13-18-6-7-20-24(37-18)14-34-21-9-5-17(12-19(21)27(33)30(20)2)29-26(32)16-4-8-22-23(11-16)36-15-35-22/h4-5,8-9,11-12,18,20,24H,3,6-7,10,13-15H2,1-2H3,(H,28,31)(H,29,32)/t18-,20+,24-/m1/s1	CCCNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5)C(=O)N2C	509.552	OHHWUSSTVAUIQP-LJFZDNNRSA-N	C27H31N3O7				lincs	LSM-10781;	;formula	C27H31N3O7
chebi:86795				lignin cw compound-264		InChI=1S/C10H12O4/c1-6(11)10(13)7-3-4-8(12)9(5-7)14-2/h3-6,11-12H,1-2H3	C10H12O4	XADGCRVOLDLTQY-UHFFFAOYSA-N	CC(C(C=1C=CC(=C(C1)OC)O)=O)O	196.073558864		chebi:76224		formula	C10H12O4
chebi:36836		chebi:71195		3beta-hydroxy steroid		a 3beta-hydroxysteroid	3beta-hydroxy steroids		chebi:35681		pmid	12829805	10535978;	;formula	
chebi:97015				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-(4-methyl-1-piperazinyl)benzamide		OIASBGFOQSUHIL-TVZXLZGTSA-N	C28H43N7O4	541.687	InChI=1S/C28H43N7O4/c1-21-16-35(22(2)19-36)27(37)6-5-11-34-17-24(29-30-34)20-39-26(21)18-32(4)28(38)23-7-9-25(10-8-23)33-14-12-31(3)13-15-33/h7-10,17,21-22,26,36H,5-6,11-16,18-20H2,1-4H3/t21-,22+,26-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)N4CCN(CC4)C)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8394;	;formula	C28H43N7O4
chebi:3465				Catalposide		482.436	InChI=1S/C22H26O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-6,11-18,20-21,23-28H,7-8H2/t11-,12-,13-,14-,15+,16-,17+,18+,20?,21+,22-/m1/s1	Catalposide	UXSACQOOWZMGSE-HWUWICDZSA-N	C22H26O12	OC[C@H]1O[C@@H](OC2OC=C[C@H]3[C@H](OC(=O)c4ccc(O)cc4)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O				cas	6736-85-2;	;kegg	C09775;	;knapsack	C00003076;	;formula	C22H26O12
chebi:70302				Camphoratin C		C29H42O6	486.64020	[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@](C)(O)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(O)=O	3alpha,4beta-dihydroxy-7,11-dioxo-4alpha-methylergosta-8,24(28)-dien-26-oic acid	VQOGQXBQGQLQDY-JUVRMLKSSA-N	InChI=1S/C29H42O6/c1-15(17(3)26(33)34)7-8-16(2)18-9-10-19-24-20(30)13-22-27(4,12-11-23(32)29(22,6)35)25(24)21(31)14-28(18,19)5/h16-19,22-23,32,35H,1,7-14H2,2-6H3,(H,33,34)/t16-,17?,18-,19+,22-,23-,27+,28-,29-/m1/s1				pmid	21028898;	;formula	C29H42O6
chebi:120652				N-(2-chlorophenyl)-5-(2-pyridinyl)-2-thiophenecarboxamide		InChI=1S/C16H11ClN2OS/c17-11-5-1-2-6-12(11)19-16(20)15-9-8-14(21-15)13-7-3-4-10-18-13/h1-10H,(H,19,20)	314.791	C16H11ClN2OS	GIFKUSHSCZVGIO-UHFFFAOYSA-N	C1=CC=C(C(=C1)NC(=O)C2=CC=C(S2)C3=CC=CC=N3)Cl				lincs	LSM-32094;	;formula	C16H11ClN2OS
chebi:129330				[(8S,9S,10S)-6-(4-fluorophenyl)sulfonyl-9-[4-(5-pyrimidinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C25H27FN4O3S	C1CCN2[C@H](CN(C1)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C5=CN=CN=C5	482.572	InChI=1S/C25H27FN4O3S/c26-21-7-9-22(10-8-21)34(32,33)29-11-1-2-12-30-23(15-29)25(24(30)16-31)19-5-3-18(4-6-19)20-13-27-17-28-14-20/h3-10,13-14,17,23-25,31H,1-2,11-12,15-16H2/t23-,24-,25+/m1/s1	RKMNLHXHBJLNPW-SDHSZQHLSA-N				lincs	LSM-40881;	;formula	C25H27FN4O3S
chebi:111139				1-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C30H44N4O6	QZYXNEJVPTWBHC-VYZXROPESA-N	556.695	InChI=1S/C30H44N4O6/c1-20-18-34(21(2)19-35)29(36)26-16-24(33-30(37)32-23-9-12-25(38-5)13-10-23)11-14-27(26)40-22(3)8-6-7-15-39-28(20)17-31-4/h9-14,16,20-22,28,31,35H,6-8,15,17-19H2,1-5H3,(H2,32,33,37)/t20-,21+,22+,28+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-22582;	;formula	C30H44N4O6
chebi:108473				4-hydroxy-2-oxo-N-[3-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxamide		C17H11F3N2O3	InChI=1S/C17H11F3N2O3/c18-17(19,20)9-4-3-5-10(8-9)21-15(24)13-14(23)11-6-1-2-7-12(11)22-16(13)25/h1-8H,(H,21,24)(H2,22,23,25)	348.277	YKKFQSZQLFCFDP-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=C(C(=O)N2)C(=O)NC3=CC=CC(=C3)C(F)(F)F)O				lincs	LSM-19849;	;formula	C17H11F3N2O3
chebi:60189				4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonate(2-)		LLVVMXFNKAHVEZ-GAWNPARCSA-L	OC1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O	4-(4-deoxy-alpha-D-galact-4-enosyluronic acid)-D-galacturonate(2-)	4-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-D-galactopyranuronate	4-(4-deoxy-alpha-D-galact-4-enosyluronic acid)-D-galacturonate dianion	C12H14O12	4-(4-deoxy-alpha-D-galact-4-enuronosyl)-D-galacturonate(2-)	InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4+,5+,6+,7+,8-,11?,12+/m0/s1	4-(4-deoxy-alpha-D-galact-4-enuronosyl)-D-galacturonate dianion	4-(4-deoxy-alpha-D-gluc-4-enuronosyl)-D-galacturonate	350.23240	4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonate dianion		chebi:28965	chebi:33721		formula	C12H14O12
chebi:65689				cumingianoside A		3-O-acetyl-3alpha,7alpha,23,24,25-pentahydroxy14,18-cycloapoeuphanyl 7-O-beta-D-(6'-O-acetyl)glucopyranoside	C40H66O12	LWBFDADHSVYUPS-VAEWVCEVSA-N	InChI=1S/C40H66O12/c1-20(16-24(43)33(47)36(6,7)48)23-10-15-40-19-39(23,40)14-11-26-37(8)13-12-28(50-22(3)42)35(4,5)27(37)17-29(38(26,40)9)52-34-32(46)31(45)30(44)25(51-34)18-49-21(2)41/h20,23-34,43-48H,10-19H2,1-9H3/t20-,23-,24+,25+,26+,27-,28+,29+,30+,31-,32+,33-,34-,37+,38-,39+,40+/m0/s1	738.94480	(3alpha,7alpha,17alpha,20S,23R,24S)-7-[(6-O-acetyl-beta-D-glucopyranosyl)oxy]-23,24,25-trihydroxy-13,30-cyclodammaran-3-yl acetate	[H][C@]1(CC[C@]23C[C@]12CC[C@]1([H])[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@]2([H])C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@]31C)[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O		chebi:35681	chebi:47622	chebi:22798		pmid	9392879	7623027;	;formula	C40H66O12;	;reaxys	7742606
chebi:65710				cystodytin D		N-[2-hydroxy-2-(4-oxo-4H-pyrido[2,3,4-kl]acridin-6-yl)ethyl]-3-methylbut-2-enamide	373.40460	InChI=1S/C22H19N3O3/c1-12(2)9-19(28)24-11-18(27)15-10-17(26)22-20-14(7-8-23-22)13-5-3-4-6-16(13)25-21(15)20/h3-10,18,27H,11H2,1-2H3,(H,24,28)	ANJZOYDQOAVRCX-UHFFFAOYSA-N	C22H19N3O3	CC(C)=CC(=O)NCC(O)C1=CC(=O)c2nccc3c4ccccc4nc1c23		chebi:51751	chebi:35681	chebi:51689		chemspider	10473433;	;pmid	1812214;	;formula	C22H19N3O3
chebi:31806				Mecysteine hydrochloride		C4H10NO2S.Cl	Mecysteine hydrochloride	Visclair (TN)				cas	18598-63-5;	;kegg	D01574;	;formula	C4H10NO2S.Cl
chebi:5577				Gymnemic acid I		C43H66O14	InChI=1S/C43H66O14/c1-10-21(2)36(53)57-34-33(50)43(20-54-22(3)45)24(17-38(34,4)5)23-11-12-26-39(6)15-14-28(55-37-31(49)29(47)30(48)32(56-37)35(51)52)40(7,19-44)25(39)13-16-41(26,8)42(23,9)18-27(43)46/h10-11,24-34,37,44,46-50H,12-20H2,1-9H3,(H,51,52)/b21-10+/t24-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,37+,39-,40-,41+,42+,43-/m0/s1	Gymnemic acid I	C\\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C	806.977	VEFSVJGWJQPWFS-ZXKKMYOJSA-N				cas	122168-40-5;	;kegg	C08947;	;knapsack	C00003523;	;formula	C43H66O14
chebi:57319				(R)-3-hydroxyacyl-CoA(4-)		834.55700	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*]	C24H35N7O18P3SR	(3R)-hydroxyacyl-CoA		chebi:58342		formula	C24H35N7O18P3SR
chebi:111444				1-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-3-[3-(dimethylamino)propyl]thiourea		CN(C)CCCNC(=S)NCC(C1=C(C=C(C=C1)Cl)Cl)C2=CNC3=CC=CC=C32	InChI=1S/C22H26Cl2N4S/c1-28(2)11-5-10-25-22(29)27-14-18(16-9-8-15(23)12-20(16)24)19-13-26-21-7-4-3-6-17(19)21/h3-4,6-9,12-13,18,26H,5,10-11,14H2,1-2H3,(H2,25,27,29)	C22H26Cl2N4S	449.441	RYOMGTNXPFHHBB-UHFFFAOYSA-N				lincs	LSM-22900;	;formula	C22H26Cl2N4S
chebi:115143				N-[(5R,6S,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3	C23H35N3O4	YNEIZQUEDXPWMX-WCJKSRRJSA-N	417.543	InChI=1S/C23H35N3O4/c1-15-11-26(12-18-6-7-18)16(2)14-30-21-10-19(24-17(3)27)8-9-20(21)23(28)25(4)13-22(15)29-5/h8-10,15-16,18,22H,6-7,11-14H2,1-5H3,(H,24,27)/t15-,16-,22-/m0/s1		chebi:24995		lincs	LSM-26604;	;formula	C23H35N3O4
chebi:119663				N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	C28H35N3O6S	InChI=1S/C28H35N3O6S/c1-20-17-31(21(2)19-32)38(34,35)27-7-6-23(5-4-22-8-12-29-13-9-22)16-25(27)37-26(20)18-30(3)28(33)24-10-14-36-15-11-24/h6-9,12-13,16,20-21,24,26,32H,10-11,14-15,17-19H2,1-3H3/t20-,21-,26-/m1/s1	RQONCHIHFCKYAZ-IPVFLDMMSA-N	541.661		chebi:35618		lincs	LSM-31109;	;formula	C28H35N3O6S
chebi:45735		chebi:32267		troleandomycin		Tribiocillina	troleandomicina	813.96840	CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O	troleandomycine	C41H67NO15	Oleandocetine	Triacetyloleandomycin	Oleandomycin triacetate	troleandomycin	(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-12-[(4-O-acetyl-2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-14-{[2-O-acetyl-3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-5,7,8,11,13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadecan-6-yl acetate	Oleandomycin triacetyl ester	troleandomycinum	LQCLVBQBTUVCEQ-QTFUVMRISA-N	InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1	Triocetin	Triacetyloleandomycinum		chebi:32955	chebi:25105	chebi:47622		wikipedia	Troleandomycin;	;pdbechem	TAO;	;kegg	C12753	D01322;	;hmdb	HMDB15448;	;formula	C41H67NO15;	;lipid_maps_instance	LMPK04000042;	;cas	2751-09-9;	;drugbank	DB01361;	;reaxys	77547;	;lincs	LSM-5510;	;pmid	24335510	24889073	25870103	24479850	25392348	24985121
chebi:95487				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		509.621	RLIRIECCVMDDQV-FGSXEWAUSA-N	InChI=1S/C23H35N5O6S/c1-17-12-28(18(2)15-29)23(30)9-6-10-27-13-19(24-25-27)16-34-22(17)14-26(3)35(31,32)21-8-5-7-20(11-21)33-4/h5,7-8,11,13,17-18,22,29H,6,9-10,12,14-16H2,1-4H3/t17-,18+,22+/m1/s1	C23H35N5O6S	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-6866;	;formula	C23H35N5O6S
chebi:45941				1-azepan-1-yl-2-phenyl-2-(4-thioxo-1,4-dihydropyrazolo[3,4-d]pyrimidin-5-yl)ethanone adduct		XHBACRZQFHLVAV-LFFSAXSQSA-L	1026.86276	1-AZEPAN-1-YL-2-PHENYL-2-(4-THIOXO-1,4-DIHYDRO-PYRAZOLO[3,4-D]PYRIMIDIN-5-YL)ETHANONE ADDUCT	C40H44N12O15P2S	InChI=1S/C40H46N12O15P2S/c41-33-27-36(44-18-43-33)51(19-45-27)39-32(56)30(54)26(66-39)17-64-69(61,62)67-68(59,60)63-16-25-29(53)31(55)38(65-25)49-13-10-24(22(14-49)34(42)57)52-15-23-35(47-52)46-20-50(40(23)70)28(21-8-4-3-5-9-21)37(58)48-11-6-1-2-7-12-48/h3-5,8-10,13-15,18-20,24-26,28-32,38-39,53,55H,1-2,6-7,11-12,16-17H2,(H2,42,57)(H,59,60)(H,61,62)(H2,41,43,44)/q-2/p-2/t24-,25+,26+,28-,29+,30+,31+,32+,38+,39+/m0/s1	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])O[P@@]([O-])(=O)O[P@]([O-])(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(n3c([H])nc4c(nc([H])nc34)N([H])[H])[C@]([H])([O-])[C@]2([H])[O-])[C@@]1([H])O[H])N1C([H])=C([H])[C@@]([H])(C(=C1[H])C(=O)N([H])[H])n1nc2nc([H])n(c(=S)c2c1[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1[H]				pdbechem	TDT;	;formula	C40H44N12O15P2S
chebi:63068				octacarboxylic acid anion		octacarboxylic acid anions		chebi:29067		
chebi:89831				Butyl propionate		FEMA 2211	BTMVHUNTONAYDX-UHFFFAOYSA-N	C7H14O2	Propanoic acid, butyl ester	InChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3	O(CCCC)C(CC)=O	Butyl ester of propanoic acid	Butyl propionate [UN1914] [Flammable liquid]	N-Butyl N-propionate	Butyl propanoate	130.185	Propionic acid, butyl ester	N-Butyl propionate	butyl propanoate	N-Butyl propanoate		chebi:33308		cas	590-01-2;	;hmdb	HMDB30052;	;pmid	17314143	11032424;	;formula	C7H14O2
chebi:125934				1-[(3aS,4S,9bS)-8-[2-(4-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone		C23H23FN2O3	InChI=1S/C23H23FN2O3/c1-29-14-22(28)26-11-10-18-21(13-27)25-20-9-6-16(12-19(20)23(18)26)3-2-15-4-7-17(24)8-5-15/h4-9,12,18,21,23,25,27H,10-11,13-14H2,1H3/t18-,21+,23-/m0/s1	BXHWESSKUTYEBR-ZEYPLWLESA-N	COCC(=O)N1CC[C@@H]2[C@H]1C3=C(C=CC(=C3)C#CC4=CC=C(C=C4)F)N[C@@H]2CO	394.440				lincs	LSM-37501;	;formula	C23H23FN2O3
chebi:65459				australifungin		QURROFPXYUFYAZ-GFHGMWMXSA-N	408.52830	[H][C@@]12[C@H](O)[C@H](C)C[C@H](O)[C@@]1([H])[C@](C)(C(=O)\\C=C/O)C([C@H](C)CCCCCC)=C(O)C2=O	C23H36O6	(4S,4aR,5S,7R,8R,8aS)-2,5,8-trihydroxy-4-[(2Z)-3-hydroxyprop-2-enoyl]-4,7-dimethyl-3-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydronaphthalen-1(4H)-one	InChI=1S/C23H36O6/c1-5-6-7-8-9-13(2)18-22(29)21(28)17-19(15(25)12-14(3)20(17)27)23(18,4)16(26)10-11-24/h10-11,13-15,17,19-20,24-25,27,29H,5-9,12H2,1-4H3/b11-10-/t13-,14-,15+,17+,19-,20-,23-/m1/s1		chebi:51689	chebi:33823	chebi:35681		pmid	7797434	22226824	10563338	18952903	12684378	9516416;	;formula	C23H36O6;	;reaxys	7226637
chebi:97520				2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		C23H27N3O4	GWEQQAXOIQTOQH-LLUDDFSJSA-N	409.479	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3	InChI=1S/C23H27N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-12,16,19-21,27H,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19+,20+,21+/m0/s1				lincs	LSM-8899;	;formula	C23H27N3O4
chebi:39078				bromoeosin		Japan Red 223	InChI=1S/C20H8Br4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H	D & C Red no. 21	Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one,2',4',5',7'-tetrabromo-3',6'-dihydroxy-	647.89052	DBZJJPROPLPMSN-UHFFFAOYSA-N	Solvent Red 43	Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C22OC(=O)c3ccccc23)c1Br	C20H8Br4O5	2',4',5',7'-Tetrabromofluorescein	2',4',5',7'-tetrabromo-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one				cas	15086-94-9;	;beilstein	63410;	;kegg	C19416;	;formula	C20H8Br4O5
chebi:66060				hypoglaunine B		InChI=1S/C41H47NO20/c1-18-24-12-13-42-15-25(24)34(48)55-16-37(7)27-28(56-20(3)44)32(58-22(5)46)40(17-54-19(2)43)33(59-23(6)47)29(60-35(49)26-11-10-14-53-26)31(61-36(50)38(18,8)51)39(9,52)41(40,62-37)30(27)57-21(4)45/h10-15,18,27-33,51-52H,16-17H2,1-9H3/t18?,27-,28-,29+,30-,31+,32-,33+,37+,38?,39+,40-,41+/m1/s1	[H][C@]12OC(=O)C(C)(O)C(C)c3ccncc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(=O)c1ccco1)[C@@]2(C)O	1,5,7,8,11-pentaacetoxy-2-furanoyl-4-hydroxy-3,15[2'-hydroxy-2',3'-dimethyl-3'-(3''-carboxy-4''-pyridyl)-propanoic acid]dicarbolactone-dihydroagarofuran	873.80660	C41H47NO20	JXQXTWWCCNHEQZ-PEWXIWONSA-N		chebi:50856	chebi:25106	chebi:47622		pmid	10757718;	;formula	C41H47NO20;	;reaxys	8105725
chebi:58223				UDP(3-)		XCCTYIAWTASOJW-XVFCMESISA-K	uridine 5'-diphosphate	uridine 5'-diphosphate(3-)	UDP trianion	uridine 5'-diphosphate trianion	401.13740	C9H11N2O12P2	InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1	5'-O-[(phosphonatooxy)phosphinato]uridine	UDP	O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O				reaxys	4895226;	;metacyc	UDP;	;formula	C9H11N2O12P2;	;pmid	8632770
chebi:121824				LSM-33267		C19H20Br2N2O3	484.181	CC1=CC=C(C=C1)NC(=O)C(C)N2C(=O)C3C4CC(C3C2=O)C(C4Br)Br	InChI=1S/C19H20Br2N2O3/c1-8-3-5-10(6-4-8)22-17(24)9(2)23-18(25)13-11-7-12(14(13)19(23)26)16(21)15(11)20/h3-6,9,11-16H,7H2,1-2H3,(H,22,24)	KIYFNBKONQMDDJ-UHFFFAOYSA-N				lincs	LSM-33267;	;formula	C19H20Br2N2O3
chebi:55343				1-((4-hydroxy-5-iodo-3-nitrophenyl)acetoxy)pyrrolidine-2,5-dione		Oc1c(I)cc(CC(=O)ON2C(=O)CCC2=O)cc1[N+]([O-])=O	4-hydroxy-5-iodo-3-nitrophenylacetyl-O-succinimide ester	NIP-O-Su	4-hydroxy-3-iodo-5-nitrophenylacetyl-O-succinimide ester	[2,5-bis(oxidanylidene)pyrrolidin-1-yl] 2-(3-iodanyl-5-nitro-4-oxidanyl-phenyl)ethanoate	NIP-O-succinimide	420.11350	ZGRJDGSLCNYUDZ-UHFFFAOYSA-N	1-((4-hydroxy-3-iodo-5-nitrophenyl)acetoxy)pyrrolidine-2,5-dione	C12H9IN2O7	InChI=1S/C12H9IN2O7/c13-7-3-6(4-8(12(7)19)15(20)21)5-11(18)22-14-9(16)1-2-10(14)17/h3-4,19H,1-2,5H2	1-[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetoxy]pyrrolidine-2,5-dione		chebi:86421	chebi:53165		pmid	6969772	6972973	6967910	6183362;	;formula	C12H9IN2O7
chebi:2815				Arenaine		JICZMZVYTMAXGX-KHSUWTBESA-N	InChI=1S/C11H17N3O/c1-4-11(3)6-5-8-7(2)9(15)13-10(12)14(8)11/h4,7-8H,1,5-6H2,2-3H3,(H2,12,13,15)/t7-,8-,11?/m0/s1	C[C@H]1[C@@H]2CCC(C)(C=C)N2C(=N)NC1=O	C11H17N3O	207.273	Arenaine				cas	35471-10-4;	;kegg	C09912;	;knapsack	C00001962;	;formula	C11H17N3O
chebi:104405				N-[(5S,6R,9S)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C26H33N3O8S/c1-16-12-29(25(30)18-6-9-21-23(10-18)37-15-36-21)17(2)14-35-22-11-19(27-38(5,32)33)7-8-20(22)26(31)28(3)13-24(16)34-4/h6-11,16-17,24,27H,12-15H2,1-5H3/t16-,17+,24-/m1/s1	C26H33N3O8S	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4	JZGYUICVYOVPMO-XVTZWQNCSA-N	547.623		chebi:24995		lincs	LSM-15769;	;formula	C26H33N3O8S
chebi:15394		chebi:83	chebi:10773	chebi:18478		(-)-borneol		l-borneol	(1S,2R,4S)-(-)-borneol	(1S-endo)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol	(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol	Linderol	L-Borneol	154.24932	C10H18O	L-borneol	DTGKSKDOIYIVQL-QXFUBDJGSA-N	CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2	InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1	(-)-Borneol	(1S,2R,4S)-borneol	(1S,2R,4S)-(-)-Borneol		chebi:28093		cas	464-45-9;	;beilstein	2038053	3587558;	;kegg	C01766;	;knapsack	C00011024;	;formula	C10H18O
chebi:77351				novapikromycin(1+)		(3R,5R,6S,7S,9R,11E,13S,14R)-13-hydroxy-14-[(1R)-1-hydroxyethyl]-3,5,7,9,13-pentamethyl-2,4,10-trioxooxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranoside	InChI=1S/C28H47NO9/c1-14-12-15(2)24(37-27-23(33)20(29(8)9)13-16(3)36-27)17(4)22(32)18(5)26(34)38-25(19(6)30)28(7,35)11-10-21(14)31/h10-11,14-20,23-25,27,30,33,35H,12-13H2,1-9H3/p+1/b11-10+/t14-,15+,16-,17+,18-,19-,20+,23-,24+,25-,27+,28+/m1/s1	JGNNRPWTNULSRW-BLNRMBNUSA-O	542.68150	C28H48NO9	novapikromycin	C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@]1(C)O				pmid	16724858;	;formula	C28H48NO9;	;metacyc	CPD-15996
chebi:91742				(3S)-6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-isobenzofuran-1-one		AKNNEGZIBPJZJG-ZVAWYAOSSA-N	413.421	CN1CCC2=CC3=C(C(=C2C1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3	C22H23NO7	InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17?,18-/m0/s1				lincs	LSM-1613;	;formula	C22H23NO7
chebi:16822		chebi:13987	chebi:23215	chebi:3669		choline sulfate		choline sulfate	WXCQAWGXWVRCGP-UHFFFAOYSA-N	choline sulfate betaine	C5H13NO4S	InChI=1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3	2-(trimethylammonio)ethyl sulfate	Choline sulfate	C[N+](C)(C)CCOS([O-])(=O)=O	183.22600		chebi:23216		cas	4858-96-2;	;kegg	C00919;	;formula	C5H13NO4S;	;beilstein	3905491;	;reaxys	3905491;	;knapsack	C00001530;	;pmid	16655967	871964	13718099	7397169	17779079	13584416
chebi:76592				(25R)-7alpha,26-dihydroxycholesterol		RXMHNAKZMGJANZ-GNENNHQYSA-N	(25R)-cholest-5-en-3beta,7alpha,26-triol	418.65230	InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17-,18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1	C27H46O3	(3beta,7alpha,25R)-cholest-5-ene-3,7,26-triol	(25R)-cholest-5-ene-3beta,7alpha,26-triol	C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C		chebi:18431		reaxys	8369973;	;formula	C27H46O3
chebi:83043				4,4'-diapolycopenedioic acid		C\\C(\\C=C\\C=C(/C)\\C=C\\C=C(/C)C(O)=O)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)C(O)=O	InChI=1S/C30H36O4/c1-23(15-9-17-25(3)19-11-21-27(5)29(31)32)13-7-8-14-24(2)16-10-18-26(4)20-12-22-28(6)30(33)34/h7-22H,1-6H3,(H,31,32)(H,33,34)/b8-7+,15-9+,16-10+,19-11+,20-12+,23-13+,24-14+,25-17+,26-18+,27-21+,28-22+	460.60440	YMOJEHLMENKTSQ-GVCQAPIFSA-N	C30H36O4	(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenedioic acid		chebi:28383		metacyc	CPD-13151;	;pmid	15933032;	;formula	C30H36O4;	;reaxys	22781659
chebi:66209				terpendole J		GLVMTITYOKYZRQ-JSVBYLJXSA-N	InChI=1S/C32H43NO5/c1-18(2)13-16-36-28(3,4)26-24(34)27-32(38-27)23(37-26)12-14-29(5)30(6)19(11-15-31(29,32)35)17-21-20-9-7-8-10-22(20)33-25(21)30/h7-10,13,19,23-24,26-27,33-35H,11-12,14-17H2,1-6H3/t19-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1	[H][C@@]12CC[C@]3(O)[C@](C)(CC[C@]4([H])O[C@@H]([C@@H](O)[C@@]5([H])O[C@@]345)C(C)(C)OCC=C(C)C)[C@@]1(C)c1[nH]c3ccccc3c1C2	(2S,3R,3aR,4aS,4bS,6aS,12bS,12cR,14aS)-12b,12c-dimethyl-2-{2-[(3-methylbut-2-en-1-yl)oxy]propan-2-yl}-3,3a,5,6,6a,7,12,12b,12c,13,14,14a-dodecahydro-2H,4bH-oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indole-3,4b-diol	521.68750	C32H43NO5		chebi:35681	chebi:32955	chebi:26878		pmid	7592023;	;formula	C32H43NO5;	;reaxys	7398699
chebi:111927				N-[(4R,7R,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4	535.676	PQUKNIWUQFCXJV-XJGOYTCSSA-N	InChI=1S/C31H41N3O5/c1-21-18-34(30(36)24-13-9-6-10-14-24)22(2)20-39-27-16-15-25(32-29(35)23-11-7-5-8-12-23)17-26(27)31(37)33(3)19-28(21)38-4/h6,9-10,13-17,21-23,28H,5,7-8,11-12,18-20H2,1-4H3,(H,32,35)/t21-,22-,28+/m1/s1	C31H41N3O5		chebi:24995		lincs	LSM-23340;	;formula	C31H41N3O5
chebi:24157				galactosaminic acid		C6H13NO6		chebi:33777	chebi:83925		pmid	23940001;	;formula	C6H13NO6
chebi:38277				closo-dodecaborane(12)		B12H12	closo-dodecaborane(12)	141.82728	InChI=1S/B12H12/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11/h1-12H	YCZYDIYGILYLBO-UHFFFAOYSA-N	[H][B]1234[B]567([H])[B]118([H])[B]229([H])[B]33%10([H])[B]454([H])[B]656([H])[B]711([H])[B]822([H])[B]933([H])[B]%1045([H])[B]6123[H]				gmelin	486544;	;formula	B12H12
chebi:68754				20-dihydrochaetoglobosin A		RXJAKJKZQTXAFX-HFRKVNEHSA-N	C32H46N2O5	538.71800	InChI=1S/C32H46N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h7,10,12-14,17,19-25,27-29,33,35,37H,5-6,8-9,11,15-16H2,1-4H3,(H,34,38)/b10-7+,13-12+,18-14+/t17-,19-,20?,21?,22?,23?,24-,25-,27-,28+,29-,31+,32+/m0/s1	[H]O[C@@]1([H])\\C([H])=C([H])\\C(=O)[C@@]23C(=O)N([H])[C@@]([H])(C([H])([H])C4C([H])N([H])C5C([H])C([H])C([H])C([H])C45)[C@]2([H])[C@]([H])(C([H])([H])[H])[C@]2(O[C@@]2([H])C3([H])\\C([H])=C([H])\\C([H])([H])[C@@]([H])(\\C([H])=C(C([H])([H])[H])\\[C@@]1([H])O[H])C([H])([H])[H])C([H])([H])[H]				ctx	c6155;	;formula	C32H46N2O5
chebi:36404				cyclohexene		cyclohex-1-ene	benzene tetrahydride	tetrahydrobenzene	Zyklohexen	HGCIXCUEYOPUTN-UHFFFAOYSA-N	3,4,5,6-tetrahydrobenzene	1-cyclohexene	82.14360	C6H10	C1CCC=CC1	cyclohexene	1,2,3,4-tetrahydrobenzene	InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2	benzenetetrahydride				wikipedia	Cyclohexene;	;beilstein	906737;	;gmelin	1659;	;formula	C6H10;	;cas	110-83-8;	;reaxys	906737;	;pmid	24227283
chebi:61344				(S)-beta-macrocarpene		204.35110	(1'S)-4',5,5-trimethyl-1,1'-bi(cyclohexane)-1,3'-diene	(S)-beta-macrocarpene	BKRLNEMLMVJATK-CYBMUJFWSA-N	(-)-beta-macrocarpene	[H][C@@]1(CCC(C)=CC1)C1=CCCC(C)(C)C1	InChI=1S/C15H24/c1-12-6-8-13(9-7-12)14-5-4-10-15(2,3)11-14/h5-6,13H,4,7-11H2,1-3H3/t13-/m1/s1	C15H24				reaxys	10666844;	;pmid	18524777;	;formula	C15H24;	;metacyc	CPD-12759
chebi:133523				succinyladenosine anion		N(6)-succinyladenosine anion	N(6)-succinyladenosine		chebi:35693		formula	
chebi:5314				Gentianadine		C8H7NO2	InChI=1S/C8H7NO2/c10-8-7-5-9-3-1-6(7)2-4-11-8/h1,3,5H,2,4H2	Gentianadine	149.147	O=C1OCCc2ccncc12	SIIDHCZFMSEKDS-UHFFFAOYSA-N				cas	6790-32-5;	;kegg	C09957;	;knapsack	C00001974;	;formula	C8H7NO2
chebi:105962				4-[(4-ethoxyphenyl)sulfonylamino]-N-[[3-methyl-1-phenyl-5-(1-pyrrolidinyl)-4-pyrazolyl]methylideneamino]benzamide		HYIFELIPJMXJCH-UHFFFAOYSA-N	CCOC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)C(=O)NN=CC3=C(N(N=C3C)C4=CC=CC=C4)N5CCCC5	C30H32N6O4S	InChI=1S/C30H32N6O4S/c1-3-40-26-15-17-27(18-16-26)41(38,39)34-24-13-11-23(12-14-24)29(37)32-31-21-28-22(2)33-36(25-9-5-4-6-10-25)30(28)35-19-7-8-20-35/h4-6,9-18,21,34H,3,7-8,19-20H2,1-2H3,(H,32,37)	572.680				lincs	LSM-17323;	;formula	C30H32N6O4S
chebi:113822				1-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-cyclohexylurea		QXBUWZYZXJXLTK-YHGPEZAFSA-N	InChI=1S/C31H42N4O6/c1-20-15-35(21(2)18-36)30(37)24-10-7-11-25(33-31(38)32-23-8-5-4-6-9-23)29(24)41-28(20)17-34(3)16-22-12-13-26-27(14-22)40-19-39-26/h7,10-14,20-21,23,28,36H,4-6,8-9,15-19H2,1-3H3,(H2,32,33,38)/t20-,21-,28+/m0/s1	C31H42N4O6	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	566.690				lincs	LSM-25254;	;formula	C31H42N4O6
chebi:113098				2-[(1-oxo-3-phenylpropyl)amino]-3-thiophenecarboxylic acid methyl ester		MTQVMVKSXBFESI-UHFFFAOYSA-N	InChI=1S/C15H15NO3S/c1-19-15(18)12-9-10-20-14(12)16-13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,16,17)	289.351	C15H15NO3S	COC(=O)C1=C(SC=C1)NC(=O)CCC2=CC=CC=C2		chebi:48436		lincs	LSM-24508;	;formula	C15H15NO3S
chebi:75746				(+)-taxifolin 3-O-alpha-D-arabinopyranoside		436.36620	(2R,3R)-taxifolin 3-O-alpha-D-arabinopyranoside	(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl alpha-D-arabinopyranoside	C20H20O11	O[C@@H]1CO[C@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O	InChI=1S/C20H20O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17-26,28H,6H2/t12-,15-,17+,18-,19+,20-/m1/s1	UKSPRKDZNYSFRL-BSTUIIAISA-N		chebi:48024	chebi:72730	chebi:38742	chebi:75745		reaxys	20407030;	;formula	C20H20O11
chebi:72176				phosphatidylserine O-32:0(1-)		C38H75NO9P	PS(O-32:0)	phosphatidylserine(O-32:0)	720.9772	PS O-32:0	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C38H75NO9P
chebi:16356		chebi:39915	chebi:44955	chebi:11675	chebi:44957	chebi:1327	chebi:19829	chebi:14377		3',5'-cyclic GMP		Guanosine 3',5'-cyclic phosphate	ZOOGRGPOEVQQDX-UUOKFMHZSA-N	Cyclic GMP	3',5'-Cyclic GMP	Guanosine cyclic monophosphate	345.20554	C10H12N5O7P	cGMP	guanosine 3',5'-(hydrogen phosphate)	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O	InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1	Guanosine 3',5'-cyclic monophosphate		chebi:19834		pdbechem	35G	PCG;	;kegg	C00942;	;hmdb	HMDB01314;	;formula	C10H12N5O7P;	;cas	7665-99-8;	;drugbank	DB02315;	;pmid	24591051	24705918;	;knapsack	C00019673;	;reaxys	586222
chebi:5990				Isobutylphendienamide		CC(C)CNC(=O)\\C=C\\C=C\\Cc1ccccc1	Isobutylphendienamide	C16H21NO	InChI=1S/C16H21NO/c1-14(2)13-17-16(18)12-8-4-7-11-15-9-5-3-6-10-15/h3-10,12,14H,11,13H2,1-2H3,(H,17,18)/b7-4+,12-8+	APSXSFZATMGGAT-HCFISPQYSA-N	243.345		chebi:29348		kegg	C10944;	;formula	C16H21NO
chebi:110988				4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		XJLXIOLTLBOFKC-IILZIBOQSA-N	C29H50N4O7S	InChI=1S/C29H50N4O7S/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-28(35)12-10-15-31(4)5)13-14-26(25)40-23(3)11-8-9-16-39-27(21)19-32(6)41(7,37)38/h13-14,17,21-23,27,34H,8-12,15-16,18-20H2,1-7H3,(H,30,35)/t21-,22+,23+,27+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C	598.797		chebi:24995		lincs	LSM-22432;	;formula	C29H50N4O7S
chebi:70760				all-trans-retinyl oleate		O(15)-[(9Z)-octadec-9-enoyl]retinol	550.89770	(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (9Z)-octadec-9-enoate	InChI=1S/C38H62O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h14-15,22,24-25,28-30H,7-13,16-21,23,26-27,31-32H2,1-6H3/b15-14-,25-22+,29-28+,33-24+,34-30+	all-trans-retinyl 9Z-octadecenoate	FXKDHZXYYBPLHI-TUTABMRPSA-N	CCCCCCCC\\C=C/CCCCCCCC(=O)OC\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C	Retinol, (Z)-9-octadecenoate	C38H62O2	O-oleoyl-all-trans-retinol	Retinol oleate	Retinyl oleate		chebi:35748		cas	631-88-9;	;pmid	3733982	4062867	15936702	2921501	3757481	20040693	4067432	8157860	8737272	4035289	9920938;	;formula	C38H62O2;	;reaxys	3228076
chebi:85820				1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate)		QXHVLVSULWMTCV-DICZBTHZSA-N	InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-25-21(29)23(42-45(31,32)33)20(28)24(22(25)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20-,21-,22-,23-,24+,25-/m1/s1	746.56640	CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC	(2R)-3-[(hydroxy{[(1S,2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propane-1,2-diyl dioctanoate	PIP2[3',5'](8:0/8:0)	C25H49O19P3		chebi:87657	chebi:16851		reaxys	25497812;	;formula	C25H49O19P3
chebi:80597				3-Hydroxycarbamazepine		InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19)	QQCFBZCATDIWTH-UHFFFAOYSA-N	NC(=O)N1c2ccccc2C=Cc2ccc(O)cc12	C15H12N2O2	252.26800				cas	68011-67-6;	;kegg	C16602;	;formula	C15H12N2O2
chebi:65942				5-galloylquercetin-3-O-alpha-L-arabinofuranoside		2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-5-(3,4,5-trihydroxybenzoyl)-4H-chromen-3-yl alpha-L-arabinofuranoside	C27H22O14	InChI=1S/C27H22O14/c28-8-18-22(36)24(38)27(40-18)41-26-23(37)19-12(20(34)10-4-15(32)21(35)16(33)5-10)6-11(29)7-17(19)39-25(26)9-1-2-13(30)14(31)3-9/h1-7,18,22,24,27-33,35-36,38H,8H2/t18-,22-,24+,27-/m0/s1	OC[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(C(=O)c4cc(O)c(O)c(O)c4)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O	GUMSRJAIAPTKAF-CSEOLDMBSA-N	570.45520		chebi:37572		pmid	16724851;	;formula	C27H22O14
chebi:102632				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyridin-4-ylethyl)acetamide		C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC(=CC=C3)C(F)(F)F)O)O[C@@H]1CC(=O)NCCC4=CC=NC=C4	InChI=1S/C26H32F3N3O4/c27-26(28,29)20-3-1-2-19(12-20)14-32-15-21(33)16-35-17-24-23(32)5-4-22(36-24)13-25(34)31-11-8-18-6-9-30-10-7-18/h1-3,6-7,9-10,12,21-24,33H,4-5,8,11,13-17H2,(H,31,34)/t21-,22+,23+,24-/m1/s1	507.546	C26H32F3N3O4	QCHQNBIYSRQADD-NAVOZUGXSA-N				lincs	LSM-13979;	;formula	C26H32F3N3O4
chebi:29436				carbon(1+)		GKDCRJWYAGBLFY-UHFFFAOYSA-N	C(+)	InChI=1S/C/q+1	[C+]	carbon cation	carbon(1+)	12.01070	C		chebi:33419		cas	14067-05-1;	;formula	C
chebi:93091				N-(4-chlorophenyl)-4-[hydroxy(diphenyl)methyl]-1-piperidinecarbothioamide		C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=S)NC4=CC=C(C=C4)Cl	INFWJWCGXBZJEV-UHFFFAOYSA-N	436.999	InChI=1S/C25H25ClN2OS/c26-22-11-13-23(14-12-22)27-24(30)28-17-15-21(16-18-28)25(29,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,21,29H,15-18H2,(H,27,30)	C25H25ClN2OS				lincs	LSM-3389;	;formula	C25H25ClN2OS
chebi:91625				(3-bromo-2,5-dimethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanamine		272.138	C11H14BrNO2	InChI=1S/C11H14BrNO2/c1-14-9-4-8(12)11(15-2)7-3-6(5-13)10(7)9/h4,6H,3,5,13H2,1-2H3	COC1=CC(=C(C2=C1C(C2)CN)OC)Br	MPBCKKVERDTCEL-UHFFFAOYSA-N		chebi:51683		lincs	LSM-1450;	;formula	C11H14BrNO2
chebi:121447				2-[2,5-dimethyl-3-(1,2,4-triazol-4-yliminomethyl)-1-pyrrolyl]-4,5-dimethyl-3-thiophenecarbonitrile		CC1=CC(=C(N1C2=C(C(=C(S2)C)C)C#N)C)C=NN3C=NN=C3	C16H16N6S	AQVHLVIDHRPCCN-UHFFFAOYSA-N	InChI=1S/C16H16N6S/c1-10-5-14(7-20-21-8-18-19-9-21)12(3)22(10)16-15(6-17)11(2)13(4)23-16/h5,7-9H,1-4H3	324.405				lincs	LSM-32890;	;formula	C16H16N6S
chebi:39483				sodium dichromate		bichromate of soda	sodium dichromate(VI)	sodium dichromate(2-)	dichromic acid, disodium salt	261.96754	disodium dichromate	Na2[Cr2O7]	Natriumdichromat(VI)	Cr2Na2O7	Natriumdichromat	InChI=1S/2Cr.2Na.7O/q;;2*+1;;;;;;2*-1	sodium dichromate	Na2Cr2O7	sodium bichromate	KIEOKOFEPABQKJ-UHFFFAOYSA-N	[Na+].[Na+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O				cas	10588-01-9;	;gmelin	21597;	;formula	Cr2Na2O7
chebi:67687				(-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-diacetoxy-5,6-epoxylathyr-12-en-14-one		(1aR,1bR,2S,3S,4aR,6E,7aR,8aS,10aR)-3,6,8,8,10a-pentamethyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-4aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxirene-2,4a-diyl diacetate	C[C@H]1C[C@@]2(OC(C)=O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\\C=C(C)\\C2=O)C3(C)C)[C@H]1OC(C)=O	418.52320	JWKHZEAVVLNPDQ-VAMLIGRCSA-N	C24H34O6	InChI=1S/C24H34O6/c1-12-10-17-16(22(17,5)6)8-9-23(7)21(30-23)18-19(28-14(3)25)13(2)11-24(18,20(12)27)29-15(4)26/h10,13,16-19,21H,8-9,11H2,1-7H3/b12-10+/t13-,16-,17+,18+,19-,21+,23+,24+/m0/s1		chebi:32955	chebi:47622		reaxys	21556521;	;formula	C24H34O6;	;pmid	21534583
chebi:82734				N-acylsphinganine-1-phosphoethanolamine		C21H44N2O6PR	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(O)(=O)OCCN)NC([*])=O	N-acyldihydroceramide-1-phosphoethanolamine		chebi:73204		formula	C21H44N2O6PR
chebi:68336				epirobinetinidol-(4beta,8)-catechin		InChI=1S/C30H26O12/c31-13-2-3-14-23(8-13)41-29(12-6-20(36)26(39)21(37)7-12)27(40)24(14)25-19(35)10-17(33)15-9-22(38)28(42-30(15)25)11-1-4-16(32)18(34)5-11/h1-8,10,22,24,27-29,31-40H,9H2/t22-,24+,27+,28+,29+/m0/s1	O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)ccc34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	C30H26O12	(2R,2'R,3R,3'S,4R)-2'-(3,4-dihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5',7,7'-pentol	578.52020	XTVOPCAOTUZWHN-FNIOIVQNSA-N				pmid	21192716;	;formula	C30H26O12;	;reaxys	21299010
chebi:105214				6-(3-bromophenyl)-2-methyl-3-pyridinecarboxylic acid		CC1=C(C=CC(=N1)C2=CC(=CC=C2)Br)C(=O)O	C13H10BrNO2	RYEWOJILRDBBDR-UHFFFAOYSA-N	292.128	InChI=1S/C13H10BrNO2/c1-8-11(13(16)17)5-6-12(15-8)9-3-2-4-10(14)7-9/h2-7H,1H3,(H,16,17)				lincs	LSM-16577;	;formula	C13H10BrNO2
chebi:48041				microcystin		microcystins		chebi:24533		wikipedia	Microcystin;	;metacyc	Microcystins
chebi:74934				tetracenomycin D3(1-)		C20H11O8	Cc1c(C([O-])=O)c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12	3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylate	379.29650	InChI=1S/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)/p-1	OXCNORDLEQIUCT-UHFFFAOYSA-M		chebi:36059		formula	C20H11O8
chebi:64097				N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanaminium(1+)		WB4101(1+)	GYSZUJHYXCZAKI-UHFFFAOYSA-O	C19H24NO5	N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanaminium	InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3/p+1	346.39760	COc1cccc(OC)c1OCC[NH2+]CC1COc2ccccc2O1				formula	C19H24NO5
chebi:99291				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=C(C=CC(=C5)F)F	ZUHKGHKDCFDVCR-ZTQIFVIOSA-N	591.527	InChI=1S/C29H26F5N3O5/c30-17-3-7-23(31)15(9-17)13-35-26(39)12-20-11-22-21-10-19(6-8-24(21)42-27(22)25(14-38)41-20)37-28(40)36-18-4-1-16(2-5-18)29(32,33)34/h1-10,20,22,25,27,38H,11-14H2,(H,35,39)(H2,36,37,40)/t20-,22-,25+,27+/m0/s1	C29H26F5N3O5				lincs	LSM-10670;	;formula	C29H26F5N3O5
chebi:106661				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		YNBGRPLIUXSJPN-UMEGOILYSA-N	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=CC=C3)C)OC)C	467.601	InChI=1S/C27H37N3O4/c1-6-26(31)28-22-12-13-23-24(14-22)34-18-20(3)30(16-21-10-8-7-9-11-21)15-19(2)25(33-5)17-29(4)27(23)32/h7-14,19-20,25H,6,15-18H2,1-5H3,(H,28,31)/t19-,20-,25-/m1/s1	C27H37N3O4		chebi:24995		lincs	LSM-18019;	;formula	C27H37N3O4
chebi:125042				3-[4-[(1S,5R)-3-(2-fluorophenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]-N,N-dimethylbenzamide		CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)S(=O)(=O)C5=CC=CC=C5F	InChI=1S/C26H26FN3O3S/c1-29(2)26(31)20-7-5-6-19(14-20)17-10-12-18(13-11-17)25-22-15-30(16-23(25)28-22)34(32,33)24-9-4-3-8-21(24)27/h3-14,22-23,25,28H,15-16H2,1-2H3/t22-,23+,25?	C26H26FN3O3S	479.568	UTDLTRRKSKTVBE-HCGNOCCLSA-N				lincs	LSM-36504;	;formula	C26H26FN3O3S
chebi:57396				vinylacetyl-CoA(4-)		InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,18-,19-,20+,24-/m1/s1	UATIGEHITDTAGF-CITAKDKDSA-J	3'-phosphonatoadenosine 5'-(3-{(3R)-4-[(3-{[2-(but-3-enoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} diphosphate)	C25H36N7O17P3S	831.57600	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=C	vinylacetyl-CoA		chebi:58342		formula	C25H36N7O17P3S
chebi:23983				ethoxybenzoate		ethoxybenzoates	ethoxybenzoate		chebi:22718		
chebi:81799				diclocymet		InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)/t9-,12?/m1/s1	C15H18Cl2N2O	2-cyano-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide	C[C@@H](NC(=O)C(C#N)C(C)(C)C)c1ccc(Cl)cc1Cl	YEJGPFZQLRMXOI-PKEIRNPWSA-N	313.22200				cas	139920-32-4;	;pesticides	diclocymet;	;kegg	C18518;	;reaxys	8422721;	;formula	C15H18Cl2N2O
chebi:125819				[(2S,3R)-6-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-1-(phenylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol		428.524	InChI=1S/C27H28N2O3/c30-16-23-26(22-9-5-2-6-10-22)27(29(23)15-20-7-3-1-4-8-20)17-28(18-27)14-21-11-12-24-25(13-21)32-19-31-24/h1-13,23,26,30H,14-19H2/t23-,26-/m1/s1	C1C2(CN1CC3=CC4=C(C=C3)OCO4)[C@@H]([C@H](N2CC5=CC=CC=C5)CO)C6=CC=CC=C6	LYMFIZYTKXXRHB-ZEQKJWHPSA-N	C27H28N2O3				lincs	LSM-37387;	;formula	C27H28N2O3
chebi:89613				Pyrogallol-1-O-sulphate		InChI=1S/C6H6O6S/c7-4-2-1-3-5(6(4)8)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)	206.175	C6H6O6S	NGVLEQPKHLWZLN-UHFFFAOYSA-N	C=1(C(=C(C=CC1)O)O)OS(=O)(=O)O	(2,3-dihydroxyphenyl) hydrogen sulfate	(2,3-dihydroxyphenyl) hydrogen sulphate	(2,3-dihydroxyphenyl)oxidanesulfonic acid		chebi:38757		hmdb	HMDB60016;	;pmid	22827565;	;formula	C6H6O6S
chebi:101387				2-[(3R,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		InChI=1S/C20H28N2O4/c23-16-10-21-18-6-5-17(26-19(18)13-25-12-16)9-20(24)22-8-7-14-3-1-2-4-15(14)11-22/h1-4,16-19,21,23H,5-13H2/t16-,17+,18-,19+/m1/s1	MNYFKSZVIZZWBR-HCXYKTFWSA-N	360.448	C20H28N2O4	C1C[C@@H]2[C@H](COC[C@@H](CN2)O)O[C@@H]1CC(=O)N3CCC4=CC=CC=C4C3				lincs	LSM-12750;	;formula	C20H28N2O4
chebi:104603				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide		ANVCKVJMNHXGBG-SRCYTUNASA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3	581.791	InChI=1S/C28H43N3O6S2/c1-20-17-31(21(2)19-32)28(33)24-16-23(29(4)5)12-13-25(24)37-22(3)10-7-8-14-36-26(20)18-30(6)39(34,35)27-11-9-15-38-27/h9,11-13,15-16,20-22,26,32H,7-8,10,14,17-19H2,1-6H3/t20-,21+,22-,26+/m1/s1	C28H43N3O6S2		chebi:24995		lincs	LSM-15966;	;formula	C28H43N3O6S2
chebi:40728				(4R)-4-hydroxy-2-(thien-2-ylmethyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide		3,4-DIHYDRO-4-HYDROXY-2-(2-THIENYMETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE	[H]O[C@]1([H])c2c([H])c(sc2S(=O)(=O)N(C([H])([H])c2sc([H])c([H])c2[H])C1([H])[H])S(=O)(=O)N([H])[H]	HHPUQNGRNUOYCD-VIFPVBQESA-N	C11H12N2O5S4	380.48746	InChI=1S/C11H12N2O5S4/c12-21(15,16)10-4-8-9(14)6-13(5-7-2-1-3-19-7)22(17,18)11(8)20-10/h1-4,9,14H,5-6H2,(H2,12,15,16)/t9-/m0/s1	(4R)-4-hydroxy-2-(thiophen-2-ylmethyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide		chebi:35358		pdbechem	AL3;	;formula	C11H12N2O5S4
chebi:3501				Cefoxitin sodium		449.437	C16H16N3O7S2.Na	Cefoxitin sodium	InChI=1S/C16H17N3O7S2.Na/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19;/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22);/q;+1/p-1/t14-,16+;/m1./s1	GNWUOVJNSFPWDD-XMZRARIVSA-M	[Na+].CO[C@]1(NC(=O)Cc2cccs2)[C@H]2SCC(COC(N)=O)=C(N2C1=O)C([O-])=O				cas	33564-30-6;	;kegg	C08106	D00913;	;formula	C16H16N3O7S2.Na
chebi:100682				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	C29H35N3O7	WXIRIDSMDJYJEU-HYRFHYEVSA-N	537.605	InChI=1S/C29H35N3O7/c33-16-26-28-22(14-20(38-26)15-27(34)30-8-11-32-9-2-1-3-10-32)21-13-19(5-7-23(21)39-28)31-29(35)18-4-6-24-25(12-18)37-17-36-24/h4-7,12-13,20,22,26,28,33H,1-3,8-11,14-17H2,(H,30,34)(H,31,35)/t20-,22+,26-,28-/m0/s1				lincs	LSM-12056;	;formula	C29H35N3O7
chebi:100973				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C25H29N3O5	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=N5	451.516	InChI=1S/C25H29N3O5/c29-14-22-24-20(11-18(32-22)12-23(30)27-13-17-6-1-2-9-26-17)19-10-16(7-8-21(19)33-24)28-25(31)15-4-3-5-15/h1-2,6-10,15,18,20,22,24,29H,3-5,11-14H2,(H,27,30)(H,28,31)/t18-,20-,22+,24+/m0/s1	WYDHQCWIOCTAOJ-YCYVKTGYSA-N				lincs	LSM-12346;	;formula	C25H29N3O5
chebi:43542				O-(2-aminopropyl)-O'-(2-methyoxyethyl)octa(propylene glycol)		(6S,9R,12R,15R,18S,21S,24R,27R,31S)-6,9,12,15,18,21,24,27-octamethyl-2,5,8,11,14,17,20,23,26,29-decaoxadotriacontan-31-amine	InChI=1S/C30H63NO10/c1-22(31)13-33-14-23(2)35-16-25(4)37-18-27(6)39-20-29(8)41-21-30(9)40-19-28(7)38-17-26(5)36-15-24(3)34-12-11-32-10/h22-30H,11-21,31H2,1-10H3/t22-,23+,24-,25+,26+,27-,28+,29-,30+/m0/s1	ICCXIDTYQFYPNV-UCPYNOCCSA-N	COCCO[C@@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COC[C@H](C)N	C30H63NO10	597.82190		chebi:46774		pdb	1NGX;	;pmid	12552112;	;formula	C30H63NO10
chebi:16172		chebi:7527	chebi:14642	chebi:25504		neryl diphosphate		GVVPGTZRZFNKDS-YFHOEESVSA-N	Neryl pyrophosphate	314.20912	InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7-	Neryl diphosphate	(2Z)-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate	CC(C)=CCC\\C(C)=C/COP(O)(=O)OP(O)(O)=O	C10H20O7P2		chebi:37531		cas	16751-02-3;	;kegg	C02569;	;formula	C10H20O7P2;	;lipid_maps_instance	LMPR0102010002
chebi:127608				[(2S,3S)-6-methylsulfonyl-3-phenyl-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol		CS(=O)(=O)N1CC2(C1)[C@H]([C@H](N2CCC(F)(F)F)CO)C3=CC=CC=C3	InChI=1S/C16H21F3N2O3S/c1-25(23,24)20-10-15(11-20)14(12-5-3-2-4-6-12)13(9-22)21(15)8-7-16(17,18)19/h2-6,13-14,22H,7-11H2,1H3/t13-,14+/m1/s1	C16H21F3N2O3S	BCAZVDUHBXMCES-KGLIPLIRSA-N	378.411				lincs	LSM-39165;	;formula	C16H21F3N2O3S
chebi:27858		chebi:8376	chebi:14876	chebi:26226		precorrin-6Y		3,3',3'',3'''-[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethylcorrin-3,8,13,17-tetrayl]tetrapropanoic acid	C44H56N4O16	Precorrin 6Y	896.93280	3-[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-octamethylcorrin-3,8,13,17-tetrayl]tetrapropanoic acid	InChI=1S/C44H56N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h16-17,23,25,39,47-48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b26-16-,27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1	Precorrin 6B	[H][C@]12N=C(\\C=C3N[C@@](C)(CC4=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C5\\N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)=N4)C(CC(O)=O)=C/3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O	NWRSYSRVTYBWJV-WFECKALKSA-N		chebi:26228		beilstein	4901795;	;cas	139663-55-1;	;kegg	C06319;	;formula	C44H56N4O16
chebi:72838				1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol(1-)		(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1D-myo-inositol)	1-16:0-2-18:2-phosphatidylinositol	PI(16:0/18:2)	1-hexadecanoyl-2-linoleoyl-sn-glycero-3-phospho-D-myo-inositol(1-)	834.04540	1-palmitoyl-2-linoleoyl-GPI	C43H78O13P	BSNJSZUDOMPYIR-CUKLWHKZSA-M	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	PI(16:0/18:2(9Z,12Z))	GPI(16:0/18:2)	1-palmitoyl-2-linoleoyl-GPI (16:0/18:2)	1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	1-palmitoyl-2-linoleoyl-sn-glycero-3-phospho-D-myo-inositol(1-)	16:0-18:2-PI	InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/p-1/b13-11-,18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1		chebi:74238	chebi:64875		metacyc	CPD-8321;	;formula	C43H78O13P
chebi:73679				nebramycin 5'(5+)		6''-O-carbamoyltobramycin(5+)	NC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)C[C@H]3[NH3+])[C@@H]2O)[C@H](O)[C@@H]([NH3+])[C@@H]1O	carbamoyl tobramycin	515.57890	YPPFEJHOHNPKLT-PBSUHMDJSA-S	C19H43N6O10	InChI=1S/C19H38N6O10/c20-3-9-8(26)2-7(23)17(32-9)34-15-5(21)1-6(22)16(14(15)29)35-18-13(28)11(24)12(27)10(33-18)4-31-19(25)30/h5-18,26-29H,1-4,20-24H2,(H2,25,30)/p+5/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1	nebramycin 5'	(1S,2S,3R,4S,6R)-4,6-diazaniumyl-3-[(2,6-diazaniumyl-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyl)oxy]-2-hydroxycyclohexyl 3-azaniumyl-6-O-carbamoyl-3-deoxy-alpha-D-glucopyranoside				metacyc	CPD-14158;	;formula	C19H43N6O10;	;pmid	22383337
chebi:101225				2-fluoro-N-[(2S,3S)-4-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methylbenzamide		C24H33FN2O5S	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H](C)[C@@H](CN(C)C(=O)C2=CC=CC=C2F)OC)[C@@H](C)CO	InChI=1S/C24H33FN2O5S/c1-17-10-12-20(13-11-17)33(30,31)27(19(3)16-28)14-18(2)23(32-5)15-26(4)24(29)21-8-6-7-9-22(21)25/h6-13,18-19,23,28H,14-16H2,1-5H3/t18-,19-,23+/m0/s1	NDGBDPWBOPYDPZ-SFYKDHMMSA-N	480.595		chebi:35358		lincs	LSM-12593;	;formula	C24H33FN2O5S
chebi:15456		chebi:18559	chebi:10982	chebi:195		(R)-3-hydroxyacyl-CoA		(3R)-3-Hydroxyacyl-CoA	C24H39N7O18P3SR	(R)-3-Hydroxyacyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*]		chebi:65260		kegg	C01086;	;formula	C24H39N7O18P3SR
chebi:16077		chebi:4169	chebi:12967	chebi:21001		D-glucopyranose 1-phosphate		1-O-phosphono-D-glucopyranose	Glc-1-P	Cori ester	D-Glucose 1-phosphate	OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1	260.13578	C6H13O9P	D-glucopyranose 1-(dihydrogen phosphate)	HXXFSFRBOHSIMQ-GASJEMHNSA-N		chebi:21006		wikipedia	Glucose-1-phosphate;	;hmdb	HMDB01586;	;formula	C6H13O9P;	;beilstein	1348659;	;reaxys	1348659;	;pmid	23863124	21115809	17439666;	;metacyc	D-glucose-1-phosphates
chebi:47875				tetrabromomethane		methane tetrabromide	carbon tetrabromide	tetrabromomethane	Tetrabromkohlenstoff	carbon bromide	Tetrabrommethan	Kohlenstofftetrabromid	InChI=1S/CBr4/c2-1(3,4)5	331.62670	CBr4	BrC(Br)(Br)Br	tetrabromidocarbon	HJUGFYREWKUQJT-UHFFFAOYSA-N				wikipedia	Tetrabromomethane;	;beilstein	1732799;	;formula	CBr4;	;gmelin	26450;	;cas	558-13-4;	;pmid	24336817	24062826	24180643;	;reaxys	1732799
chebi:130281				3-[4-[(6R,7S,8S)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]-N,N-dimethylbenzamide		461.554	InChI=1S/C27H31N3O4/c1-28(2)26(33)21-8-4-7-20(13-21)17-9-11-18(12-10-17)25-22-14-29(27(34)19-5-3-6-19)15-24(32)30(22)23(25)16-31/h4,7-13,19,22-23,25,31H,3,5-6,14-16H2,1-2H3/t22-,23+,25-/m0/s1	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5CCC5	NXDZZIAGJJMBGZ-ARNLJNQMSA-N	C27H31N3O4				lincs	LSM-41830;	;formula	C27H31N3O4
chebi:46226				(4S)-2-[(1Z)-1-aminoprop-1-en-1-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid		InChI=1S/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h2,5H,3,8H2,1H3,(H,10,11)/b4-2-/t5-/m1/s1	[H]OC(=O)[C@]1([H])N=C(SC1([H])[H])\\C(N([H])[H])=C(/[H])C([H])([H])[H]	(4S)-2-[(1Z)-1-aminoprop-1-en-1-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid	(4S)-2-[(1E)-1-AMINOPROP-1-ENYL]-4,5-DIHYDRO-1,3-THIAZOLE-4-CARBOXYLIC ACID	186.23258	FDEYZMSECWCRCN-DWFCDSDJSA-N	C7H10N2O2S		chebi:48652		pdbechem	TZB;	;formula	C7H10N2O2S
chebi:119197				LSM-30646		GGYLTZASASDOIP-HFZPWKHCSA-N	InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(28-12-8-9-13-29(28)35(32)4)27-11-7-6-10-24(27)21-42-30(22)19-34(3)43(39,40)26-16-14-25(41-5)15-17-26/h6-17,22-23,30,37H,18-21H2,1-5H3/t22-,23+,30+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	C33H39N3O6S	605.747		chebi:46867		lincs	LSM-30646;	;formula	C33H39N3O6S
chebi:3911				Crenatine A		InChI=1S/C34H40N4O4/c1-23(2)21-29(38(3)4)33(40)37-30-31(26-13-9-6-10-14-26)42-27-17-15-24(16-18-27)19-20-35-32(39)28(36-34(30)41)22-25-11-7-5-8-12-25/h5-20,23,28-31H,21-22H2,1-4H3,(H,35,39)(H,36,41)(H,37,40)/b20-19-/t28-,29-,30-,31+/m0/s1	NAMLDTWANUOXLT-GQIVPORTSA-N	C34H40N4O4	Crenatine A	CC(C)C[C@H](N(C)C)C(=O)N[C@H]1[C@H](Oc2ccc(cc2)\\C=C/NC(=O)[C@H](Cc2ccccc2)NC1=O)c1ccccc1	568.707		chebi:23449		cas	52801-20-4;	;kegg	C10002;	;knapsack	C00001997;	;formula	C34H40N4O4
chebi:77273				11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol		11-COOH-THC	344.44460	InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/t15-,16-/m1/s1	11-nor-9-carboxy-delta-9-tetrahydrocannabinol	C21H28O4	11-nor-9-carboxy-THC	YOVRGSHRZRJTLZ-HZPDHXFCSA-N	(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromene-9-carboxylic acid	(6aR,10aR)-6a,7,8,10a-tetrahydro-1-hydroxy-6,6-dimethyl-3-pentyl-6H-dibenzo[b,d]pyran-9-carboxylic acid	CCCCCc1cc(O)c2[C@@H]3C=C(CC[C@H]3C(C)(C)Oc2c1)C(O)=O	THC-COOH	THC-11-oic acid				wikipedia	11-nor-9-Carboxy-THC;	;cas	56354-06-4;	;pmid	1324293	21871147	20630472	24185550	28171147;	;formula	C21H28O4;	;reaxys	6374032
chebi:39044				1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene		1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctadec-7-ene	JJMVDGDNGYCDLM-UHFFFAOYSA-N	F6H10E	486.35446	[H]C(CCCCCCCCCC)=C([H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	InChI=1S/C18H23F13/c1-2-3-4-5-6-7-8-9-10-11-12-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h11-12H,2-10H2,1H3	C18H23F13				formula	C18H23F13
chebi:108794				1-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-fluorophenyl)urea		C30H41FN4O4	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	InChI=1S/C30H41FN4O4/c1-20-16-35(21(2)19-36)29(37)25-10-7-11-26(33-30(38)32-24-14-12-23(31)13-15-24)28(25)39-27(20)18-34(3)17-22-8-5-4-6-9-22/h7,10-15,20-22,27,36H,4-6,8-9,16-19H2,1-3H3,(H2,32,33,38)/t20-,21-,27+/m0/s1	COSGGAMFLVSIQD-NOMHHCBYSA-N	540.670				lincs	LSM-20193;	;formula	C30H41FN4O4
chebi:32751				D-selenocysteinium		C3H8NO2Se	(1S)-1-carboxy-2-selanylethanaminium	ZKZBPNGNEQAJSX-UWTATZPHSA-O	169.06116	D-selenocysteinium	InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m1/s1	[NH3+][C@H](C[SeH])C(O)=O	D-selenocysteine cation		chebi:32754		formula	C3H8NO2Se
chebi:122165				2-methyl-5-(5-methyl-2-furanyl)-3-(1-pyrrolyl)-4-thieno[2,3-d]pyrimidinone		311.360	HXTYONDTJBEKNC-UHFFFAOYSA-N	C16H13N3O2S	CC1=CC=C(O1)C2=CSC3=C2C(=O)N(C(=N3)C)N4C=CC=C4	InChI=1S/C16H13N3O2S/c1-10-5-6-13(21-10)12-9-22-15-14(12)16(20)19(11(2)17-15)18-7-3-4-8-18/h3-9H,1-2H3				lincs	LSM-33608;	;formula	C16H13N3O2S
chebi:46964				2-aminooctadec-4-ene-1,3-diol		2-aminooctadec-4-ene-1,3-diols	WWUZIQQURGPMPG-UHFFFAOYSA-N	[H]C(CCCCCCCCCCCCC)=C([H])C(O)C(N)CO	C18H37NO2	2-aminooctadec-4-ene-1,3-diol	InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3	299.49192		chebi:46963		formula	C18H37NO2
chebi:17506		chebi:11465	chebi:976	chebi:19415		2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate		(2R)-2-(alpha-D-galactopyranosyloxy)-3-hydroxypropyl dihydrogen phosphate	2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate	2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate	PLJAVYDLNJODGD-XIBIAKPJSA-N	[H][C@@](CO)(COP(O)(O)=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2-(alpha-D-galactopyranosyl)-sn-glycerol 3-(dihydrogen phosphate)	InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6+,7+,8-,9+/m1/s1	C9H19O11P	334.21432				kegg	C04641;	;formula	C9H19O11P
chebi:63204				N-butyl-N(2)-[(R)-2-hydroxy-2-phenylacetyl]-L-alaninamide		JHDVSIACPXMDBI-WCQYABFASA-N	CCCCNC(=O)[C@H](C)NC(=O)[C@H](O)c1ccccc1	C15H22N2O3	N-butyl-N(2)-[(2R)-2-hydroxy-2-phenylacetyl]-L-alaninamide	278.34680	InChI=1S/C15H22N2O3/c1-3-4-10-16-14(19)11(2)17-15(20)13(18)12-8-6-5-7-9-12/h5-9,11,13,18H,3-4,10H2,1-2H3,(H,16,19)(H,17,20)/t11-,13+/m0/s1		chebi:35681	chebi:37622		pmid	21425867;	;formula	C15H22N2O3
chebi:106854				N-[(3S,9S,10S)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C35H52N4O6	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	ZMTJRORPEDZKCY-GZNUUUAQSA-N	InChI=1S/C35H52N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-34(42)28-14-8-7-9-15-28)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)33(41)16-12-19-37(4)5/h7-9,14-15,17-18,21,25-27,32,40H,10-13,16,19-20,22-24H2,1-6H3,(H,36,42)/t25-,26-,27-,32+/m0/s1	624.812		chebi:24995		lincs	LSM-18209;	;formula	C35H52N4O6
chebi:103724				N-[[(2R,3R)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C28H36N4O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@@H](C)CO	492.611	ZECMXSZSTQYLBY-RNHFSVANSA-N	InChI=1S/C28H36N4O4/c1-19-16-32(20(2)18-33)28(35)24-14-23(22-7-5-4-6-8-22)15-30-27(24)36-25(19)17-31(3)26(34)13-21-9-11-29-12-10-21/h7,9-12,14-15,19-20,25,33H,4-6,8,13,16-18H2,1-3H3/t19-,20+,25+/m1/s1		chebi:35618		lincs	LSM-15068;	;formula	C28H36N4O4
chebi:127015				[(8S,9R,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		432.534	C26H29FN4O	XNSBVUHLLQGYEX-UODIDJSMSA-N	InChI=1S/C26H29FN4O/c27-23-6-2-1-5-22(23)20-7-9-21(10-8-20)26-24-16-30(15-19-13-28-18-29-14-19)11-3-4-12-31(24)25(26)17-32/h1-2,5-10,13-14,18,24-26,32H,3-4,11-12,15-17H2/t24-,25+,26-/m1/s1	C1CCN2[C@H](CN(C1)CC3=CN=CN=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC=C5F				lincs	LSM-38578;	;formula	C26H29FN4O
chebi:71691				alpha-D-Glc-(1->3)-[L-alpha-D-Hep-(1->7)]-L-alpha-D-Hep4P-(1->3)-L-alpha-D-Hep4P-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-Glc1P		C55H98N2O58P4	1839.24030	alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose	InChI=1S/C55H98N2O58P4/c56-21-26(72)25(71)19(101-47(21)115-119(94,95)96)9-98-46-22(57)27(73)40(112-116(85,86)87)20(102-46)10-99-54(52(81)82)2-17(109-55(53(83)84)1-11(63)23(69)36(110-55)13(65)4-59)41(39(111-54)15(67)6-61)106-50-33(79)42(44(113-117(88,89)90)37(104-50)14(66)5-60)108-51-34(80)43(107-49-32(78)28(74)24(70)18(7-62)100-49)45(114-118(91,92)93)38(105-51)16(68)8-97-48-31(77)29(75)30(76)35(103-48)12(64)3-58/h11-51,58-80H,1-10,56-57H2,(H,81,82)(H,83,84)(H2,85,86,87)(H2,88,89,90)(H2,91,92,93)(H2,94,95,96)/t11-,12+,13-,14+,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32-,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49-,50-,51-,54-,55-/m1/s1	alpha-D-glucosyl-(1->3)-[L-glycero-alpha-D-manno-heptosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->6)-4-O-phosphono-beta-D-glucosaminyl-(1->6)-1-O-phosphono-alpha-D-glucosamine	[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	IHYPLUIFZFNKGC-KMPDCJJFSA-N	E. coli R2 octasaccharide P4	alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-beta-D-GlcpN4P-(1->6)-alpha-D-Glcp1P				pmid	23184990;	;formula	C55H98N2O58P4
chebi:62820				[4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNAc6OS-(1->]n		(C15H23NO13)n	[4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc6OS-(1->]n		chebi:35722		pmid	16860191;	;formula	(C15H23NO13)n
chebi:84181				12-methyloctadecanoyl-CoA(4-)		InChI=1S/C40H72N7O17P3S/c1-5-6-7-14-17-28(2)18-15-12-10-8-9-11-13-16-19-31(49)68-23-22-42-30(48)20-21-43-38(52)35(51)40(3,4)25-61-67(58,59)64-66(56,57)60-24-29-34(63-65(53,54)55)33(50)39(62-29)47-27-46-32-36(41)44-26-45-37(32)47/h26-29,33-35,39,50-51H,5-25H2,1-4H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-4/t28?,29-,33-,34-,35+,39-/m1/s1	1043.99300	C40H68N7O17P3S	RWYZCQJNRLRWIV-FQUAXEBYSA-J	12-methyloctadecanoyl-CoA	12-methyloctadecanoyl-coenzyme A(4-)	CCCCCCC(C)CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:77332	chebi:83139		formula	C40H68N7O17P3S
chebi:35759				1-monoglyceride		C4H7O4R	1-monoacylglycerols	1-Monoacylglycerol	1-acylglycerol	Monoglyceride	Monoacylglycerol	Glyceride	1-monoglycerides	OCC(O)COC([*])=O	1-Acylglycerol		chebi:17408		kegg	C01885;	;formula	C4H7O4R
chebi:8232		chebi:472443	chebi:505944	chebi:475140		piperacillin		517.55500	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C(O)=O	Piperacillin anhydrous	piperacillin	C23H27N5O7S	IVBHGBMCVLDMKU-GXNBUGAJSA-N	(2S,5R,6R)-6-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	Piperacillin	6beta-{(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid	InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1		chebi:17334	chebi:88187		wikipedia	Piperacillin;	;cas	61477-96-1;	;lincs	LSM-5924;	;kegg	D08380	C14034;	;formula	C23H27N5O7S;	;patent	DE2519400	US4087424;	;beilstein	6081140;	;drugbank	DB00319;	;pmid	7486906	17158942	1701026	25998949	17116662	17851079;	;reaxys	6081140
chebi:53467		chebi:53491		alpha-L-Fucp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc		1189.07790	Xylbeta1->2(Manalpha1->6)(Manalpha1->3)Manbeta1->4GlcNAcbeta1->4(Fucalpha1->3)GlcNAc	C45H76N2O34	MMXF(3)	alpha-L-Fuc-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-D-GlcNAc	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	MMXF	(Manalpha1-3)(Manalpha1-6Xylbeta1-2)Manbeta1-4(Fucalpha1-3)GlcNAcbeta1-4GlcNAc	beta-D-Xylp-(1->2)-[alpha-D-Manp-(1->6)]-[alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc	beta-D-Xyl-(1->2)-[alpha-D-Man-(1->6)]-[alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->3)]-D-GlcNAc	InChI=1S/C45H76N2O34/c1-10-21(55)27(61)32(66)43(71-10)79-36-20(47-12(3)53)39(68)72-17(7-51)35(36)78-40-19(46-11(2)52)26(60)34(16(6-50)75-40)77-45-38(81-42-30(64)22(56)13(54)8-69-42)37(80-44-33(67)29(63)24(58)15(5-49)74-44)25(59)18(76-45)9-70-41-31(65)28(62)23(57)14(4-48)73-41/h10,13-45,48-51,54-68H,4-9H2,1-3H3,(H,46,52)(H,47,53)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39?,40-,41-,42-,43-,44+,45-/m0/s1	UDCWMKJVKMPGDB-MYQRWESPSA-N	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose				pmid	12704374	11260159	9621106	15033940	1368297	9530960	25240757	12631291;	;formula	C45H76N2O34;	;reaxys	5474833
chebi:99138				1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-[4-(trifluoromethyl)phenyl]urea		GXRZKRPKTHFHBM-WJONJSRFSA-N	508.534	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C25H31F3N4O4/c1-15-12-29-16(2)14-36-21-10-9-19(11-20(21)23(33)32(3)13-22(15)35-4)31-24(34)30-18-7-5-17(6-8-18)25(26,27)28/h5-11,15-16,22,29H,12-14H2,1-4H3,(H2,30,31,34)/t15-,16+,22+/m0/s1	C25H31F3N4O4		chebi:24995		lincs	LSM-10517;	;formula	C25H31F3N4O4
chebi:131425				PC(20:5/20:5)		phosphatidylcholine (20:5/20:5)	C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*	311.226	C10H18NO8PR2		chebi:57643		pmid	23475189;	;formula	C10H18NO8PR2
chebi:114502				3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[[6-methoxy-2-oxo-3-[(2-oxo-1-benzopyran-7-yl)oxy]-1-benzopyran-7-yl]oxy]-2-oxanyl]methoxy]pentanoic acid		InChI=1S/C31H30O16/c1-31(40,11-23(32)33)12-25(35)42-13-22-26(36)27(37)28(38)30(47-22)46-20-10-18-15(7-19(20)41-2)8-21(29(39)45-18)43-16-5-3-14-4-6-24(34)44-17(14)9-16/h3-10,22,26-28,30,36-38,40H,11-13H2,1-2H3,(H,32,33)	ZTLZGWDERZVHNS-UHFFFAOYSA-N	658.562	CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C3C=C(C(=O)OC3=C2)OC4=CC5=C(C=C4)C=CC(=O)O5)OC)O)O)O)O	C31H30O16				lincs	LSM-25963;	;formula	C31H30O16
chebi:6741				meloxicam		UNII-VG2QF83CGL	Mobic	meloxicamum	meloxicam	4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide	ZRVUJXDFFKFLMG-UHFFFAOYSA-N	CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O	InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)	C14H13N3O4S2	351.40100		chebi:29347		kegg	C08169	D00969;	;hmdb	HMDB14952;	;formula	C14H13N3O4S2;	;drugbank	DB00814;	;cas	71125-38-7;	;patent	DE2756113	US4233299;	;pmid	23306395	12387696	10092958	16623613	23406022	24084190	9219316	16863437	24041211	8882380	19821429	16197363	23388116	18405470;	;reaxys	5886369
chebi:45558				Reactive Red 6 hapten		1116.01000	Oc1ccc(cc1\\N=N\\c1c(O)c2ccc(Nc3ncnc(Nc4ccc5c(O)c(\\N=N\\c6cc(ccc6O)S(O)(=O)=O)c(cc5c4S(O)(=O)=O)S(O)(=O)=O)n3)c(c2cc1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O	5-hydroxy-2-[[4-[[5-hydroxy-6-(2-hydroxy-5-sulfo-phenyl)diazenyl-1,7-disulfo-naphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-6-(2-hydroxy-5-sulfo-phenyl)diazenyl-naphthalene-1,7-disulfonic acid	InChI=1S/C35H25N9O22S6/c45-24-7-1-14(67(49,50)51)9-22(24)41-43-28-26(69(55,56)57)11-18-16(30(28)47)3-5-20(32(18)71(61,62)63)38-34-36-13-37-35(40-34)39-21-6-4-17-19(33(21)72(64,65)66)12-27(70(58,59)60)29(31(17)48)44-42-23-10-15(68(52,53)54)2-8-25(23)46/h1-13,45-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,36,37,38,39,40)/b43-41+,44-42+	Azo-Dye Hapten	C35H25N9O22S6	RR6 azo-dye hapten	PJONDRDKCIFXDA-CHQNLTHESA-N		chebi:36336		drugbank	DB03853;	;pdbechem	RR6;	;pmid	10684599;	;formula	C35H25N9O22S6;	;pdb	1QD0
chebi:117256				2,2-dimethyl-N-pyridin-4-yl-3H-benzofuran-7-carboxamide		KLQXWCKMMSVBEF-UHFFFAOYSA-N	CC1(CC2=CC=CC(=C2O1)C(=O)NC3=CC=NC=C3)C	InChI=1S/C16H16N2O2/c1-16(2)10-11-4-3-5-13(14(11)20-16)15(19)18-12-6-8-17-9-7-12/h3-9H,10H2,1-2H3,(H,17,18,19)	268.311	C16H16N2O2				lincs	LSM-28705;	;formula	C16H16N2O2
chebi:83286				(S)-piperalin		330.24900	3-[(2S)-2-methylpiperidin-1-yl]propyl 3,4-dichlorobenzoate	C[C@H]1CCCCN1CCCOC(=O)c1ccc(Cl)c(Cl)c1	BZGLBXYQOMFXAU-LBPRGKRZSA-N	C16H21Cl2NO2	InChI=1S/C16H21Cl2NO2/c1-12-5-2-3-8-19(12)9-4-10-21-16(20)13-6-7-14(17)15(18)11-13/h6-7,11-12H,2-5,8-10H2,1H3/t12-/m0/s1		chebi:83284		formula	C16H21Cl2NO2
chebi:79960				(R*,S*)-4-[1-Ethyl-2-(4-fluorophenyl)butyl]phenol		IPXYROUXWHVCDA-ZWKOTPCHSA-N	CC[C@@H]([C@@H](CC)c1ccc(F)cc1)c1ccc(O)cc1	C18H21FO	272.35710	InChI=1S/C18H21FO/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-18,20H,3-4H2,1-2H3/t17-,18+/m0/s1				kegg	C15463;	;formula	C18H21FO
chebi:69346				inuchinenolide C		C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@]2(C)[C@H](C[C@H](OC(C)=O)[C@@H]12)OC(C)=O	C19H26O7	(3aS,4S,4aR,5S,7S,7aS,8R,9aS)-4-hydroxy-4a,8-dimethyl-3-methylidene-2-oxododecahydroazuleno[6,5-b]furan-5,7-diyl diacetate	InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(22)19(5)14(25-11(4)21)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13+,14+,15-,16-,17+,19-/m1/s1	QFJNAUKGMNMIGV-IZZBGLMFSA-N	366.40550		chebi:47622	chebi:37581	chebi:35681	chebi:37667		reaxys	4823238;	;formula	C19H26O7;	;pmid	21894898
chebi:114982				N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropanamide		C1COC2=C(O1)C=C(C(=C2)Cl)NC(=O)CCC3=CC=CC=C3	C17H16ClNO3	InChI=1S/C17H16ClNO3/c18-13-10-15-16(22-9-8-21-15)11-14(13)19-17(20)7-6-12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H,19,20)	317.767	LQKZLYZBKGTRSC-UHFFFAOYSA-N				lincs	LSM-26444;	;formula	C17H16ClNO3
chebi:68529				2-palmitoyl-1-cis-vaccenoyl-3-alpha-D-galactosyl-sn-glycerol		757.08930	1-O-cis-vaccenoyl-2-O-palmitoyl-3-O-alpha-D-galactosyl-sn-glycerol	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCCCC\\C=C/CCCCCC	(2S)-3-(alpha-D-galactopyranosyloxy)-2-(hexadecanoyloxy)propyl (11Z)-octadec-11-enoate	C43H80O10	ZRLBVFCUWBATSB-UJGDELRESA-N	1-cis-vaccenoyl-2-palmitoyl-3-alpha-D-galactosyl-sn-glycerol	InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13,15,36-37,40-44,47-49H,3-12,14,16-35H2,1-2H3/b15-13-/t36-,37-,40+,41+,42-,43+/m1/s1	2-O-palmitoyl-1-O-cis-vaccenoyl-3-O-alpha-D-galactosyl-sn-glycerol		chebi:63751		pmid	22069376;	;formula	C43H80O10
chebi:116647				2-(2-chlorophenyl)-N'-(5-nitro-2-oxo-3-indolyl)-4-quinolinecarbohydrazide		471.853	InChI=1S/C24H14ClN5O4/c25-18-7-3-1-6-15(18)21-12-16(14-5-2-4-8-19(14)26-21)23(31)29-28-22-17-11-13(30(33)34)9-10-20(17)27-24(22)32/h1-12H,(H,29,31)(H,27,28,32)	C24H14ClN5O4	BDQNRVQKZIFYQM-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=CC=C3Cl)C(=O)NNC4=C5C=C(C=CC5=NC4=O)[N+](=O)[O-]				lincs	LSM-28102;	;formula	C24H14ClN5O4
chebi:44541				(2S)-N-\{(1R,2R)-1-benzyl-2-hydroxy-3-[(\{4-[(E)-(hydroxyimino)methyl]phenyl\}sulfonyl)(2-methylpropyl)amino]propyl\}-3-methyl-2-\{3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl\}butanamide		698.89788	(S)-N-((2S,3R)-3-HYDROXY-4-(4-((E)-(HYDROXYIMINO)METHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YL)-3-METHYL-2-(3-((2-METHYLTHIAZOL-4-YL)METHYL)-2-OXOIMIDAZOLIDIN-1-YL)BUTANAMIDE	InChI=1S/C34H46N6O6S2/c1-23(2)19-39(48(45,46)29-13-11-27(12-14-29)18-35-44)21-31(41)30(17-26-9-7-6-8-10-26)37-33(42)32(24(3)4)40-16-15-38(34(40)43)20-28-22-47-25(5)36-28/h6-14,18,22-24,30-32,41,44H,15-17,19-21H2,1-5H3,(H,37,42)/b35-18+/t30-,31+,32-/m0/s1	(2S)-N-{(1S,2R)-1-benzyl-2-hydroxy-3-[({4-[(E)-(hydroxyimino)methyl]phenyl}sulfonyl)(2-methylpropyl)amino]propyl}-3-methyl-2-{3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl}butanamide	[H]O\\N=C(/[H])c1c([H])c([H])c(c([H])c1[H])S(=O)(=O)N(C([H])([H])[C@@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N1C(=O)N(C([H])([H])c2nc(sc2[H])C([H])([H])[H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	C34H46N6O6S2	PJLSJXTZOMOVBI-KKWNBLJUSA-N		chebi:29347	chebi:35358	chebi:22307		pdbechem	OIS;	;formula	C34H46N6O6S2
chebi:6963				Molephantinin		VUURQISRHJCAJY-CXRMMEALSA-N	C20H24O6	Molephantinin	360.402	C\\C=C(/C)C(=O)O[C@H]1C\\C(C)=C\\C(=O)\\C=C(C)/[C@H](O)[C@H]2OC(=O)C(=C)[C@H]12	InChI=1S/C20H24O6/c1-6-11(3)19(23)25-15-8-10(2)7-14(21)9-12(4)17(22)18-16(15)13(5)20(24)26-18/h6-7,9,15-18,22H,5,8H2,1-4H3/b10-7+,11-6+,12-9-/t15-,16+,17-,18-/m0/s1		chebi:73011		cas	56221-98-8;	;kegg	C09513;	;knapsack	C00003334;	;formula	C20H24O6
chebi:84851				ethyl linolenate		ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11-	Linolenic acid, ethyl ester	ethyl alpha-linolenate	CCOC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC	C20H34O2	Ethyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate	306.48280	JYYFMIOPGOFNPK-AGRJPVHOSA-N	Ethyl (Z,Z,Z)-9,12,15-octadecatrienoate	ethyl (9Z,12Z,15Z)-octadecatrienoate	Ethyl cis,cis,cis-9,12,15-octadecatrienoate		chebi:13209		cas	1191-41-9;	;pmid	22681491	3310599	17679444	25596105	13908506;	;formula	C20H34O2;	;reaxys	1728340
chebi:599440		chebi:31779		amorolfine		meso-2,6-dimethyl-4-(2-methyl-3-(p-tert-pentylphenyl)propyl)morpholine	(+-)-cis-2,6-dimethyl-4-(2-methyl-3-(p-tert-pentylphenyl)propyl)morpholine	amorolfinum	CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1	meso-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine	amorolfina	InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+	(2R,6S)-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine	amorolfine	C21H35NO	MQHLMHIZUIDKOO-AYHJJNSGSA-N	317.50870				wikipedia	Amorolfine;	;cas	78613-35-1;	;kegg	D01720	D02923;	;formula	C21H35NO;	;beilstein	8154195;	;pmid	17620378
chebi:9477				Tetradymol		C15H22O2	234.335	YGPYHQDJFQOKLN-GLQYFDAESA-N	InChI=1S/C15H22O2/c1-10-9-17-13-8-15(16)6-4-5-11(2)14(15,3)7-12(10)13/h9,11,16H,4-8H2,1-3H3/t11-,14+,15-/m0/s1	Tetradymol	C[C@H]1CCC[C@]2(O)Cc3occ(C)c3C[C@]12C				cas	52279-13-7;	;kegg	C09739;	;knapsack	C00003193;	;formula	C15H22O2
chebi:100539				LSM-11913		CN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C=CC4=CC=CC=C4)[C@@H]([C@H]1C(=O)NCCCN5CCOCC5)CO	InChI=1S/C28H36N4O4/c1-30-25-22(23(19-33)26(30)27(34)29-12-5-13-31-14-16-36-17-15-31)18-32-24(25)11-10-21(28(32)35)9-8-20-6-3-2-4-7-20/h2-4,6-11,22-23,25-26,33H,5,12-19H2,1H3,(H,29,34)/t22-,23-,25+,26-/m0/s1	C28H36N4O4	492.611	LTCABXOBQOXXRS-LJCOXQHRSA-N		chebi:22475		lincs	LSM-11913;	;formula	C28H36N4O4
chebi:76801				narbomycin(1+)		C28H48NO7	OXFYAOOMMKGGAI-JLTOUBQASA-O	510.68320	narbomycin	InChI=1S/C28H47NO7/c1-10-23-15(2)11-12-22(30)16(3)13-17(4)26(19(6)24(31)20(7)27(33)35-23)36-28-25(32)21(29(8)9)14-18(5)34-28/h11-12,15-21,23,25-26,28,32H,10,13-14H2,1-9H3/p+1/b12-11+/t15-,16-,17+,18-,19+,20-,21+,23-,25-,26+,28+/m1/s1	CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@H]1C	(3R,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-2,4,10-trioxooxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranoside				metacyc	CPD-13834;	;formula	C28H48NO7
chebi:65229				Man-1-2-Ins-1-P-Cer(d20:0/26:0)		(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate	1112.49660	C58H114NO16P	XGYQPQQQKFLIET-KSXPKWGSSA-N	InChI=1S/C58H114NO16P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-48(62)59-45(46(61)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)44-72-76(70,71)75-57-54(68)52(66)51(65)53(67)56(57)74-58-55(69)50(64)49(63)47(43-60)73-58/h45-47,49-58,60-61,63-69H,3-44H2,1-2H3,(H,59,62)(H,70,71)/t45-,46+,47+,49+,50-,51+,52+,53-,54+,55-,56+,57+,58?/m0/s1	1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl hydrogen phosphate]	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC		chebi:25168		formula	C58H114NO16P
chebi:65146				3,6-di-O-sulfo-beta-D-galactosyl-(1->4)-6-O-sulfo-N-acetyl-beta-D-glucosamine		3,6-di-O-sulfo-beta-D-Gal-(1->4)-6-O-sulfo-beta-D-GlcNAc	3,6-di-O-sulfo-beta-D-Galp-(1->4)-6-O-sulfo-beta-D-GlcpNAc	2-acetamido-2-deoxy-4-O-(3,6-di-O-sulfo-beta-galactopyranosyl)-6-O-sulfo-beta-glucopyranose	C14H25NO20S3	3,6-di-O-sulfo-beta-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-glucopyranose	CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H]1O	6S(3S)Galbeta1-4GlcNAcbeta	UBBGYKCAGAYPLF-ZPXFZQJSSA-N	InChI=1S/C14H25NO20S3/c1-4(16)15-7-9(18)11(6(32-13(7)20)3-31-37(24,25)26)34-14-10(19)12(35-38(27,28)29)8(17)5(33-14)2-30-36(21,22)23/h5-14,17-20H,2-3H2,1H3,(H,15,16)(H,21,22,23)(H,24,25,26)(H,27,28,29)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+/m1/s1	[3OSO3][6OSO3]Galbeta1-4[6OSO3]GlcNAcbeta	623.53800	6S(3S)Galb1-4GlcNAcb		chebi:37909		pmid	19443021	25568069;	;formula	C14H25NO20S3
chebi:121030				4-[(2-chloro-6-fluorophenyl)-oxomethyl]-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one		408.853	C23H18ClFN2O2	InChI=1S/C23H18ClFN2O2/c1-14-10-11-19-16(12-14)22(15-6-3-2-4-7-15)27(13-20(28)26-19)23(29)21-17(24)8-5-9-18(21)25/h2-12,22H,13H2,1H3,(H,26,28)	CC1=CC2=C(C=C1)NC(=O)CN(C2C3=CC=CC=C3)C(=O)C4=C(C=CC=C4Cl)F	LBRFZKDEOKCHKU-UHFFFAOYSA-N				lincs	LSM-32473;	;formula	C23H18ClFN2O2
chebi:121280				3-[(2-fluorophenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione		C1=CC=C(C=C1)C2=CN(C(=S)N2)N=CC3=CC=CC=C3F	InChI=1S/C16H12FN3S/c17-14-9-5-4-8-13(14)10-18-20-11-15(19-16(20)21)12-6-2-1-3-7-12/h1-11H,(H,19,21)	297.352	XHELTRJXBWYPIM-UHFFFAOYSA-N	C16H12FN3S				lincs	LSM-32723;	;formula	C16H12FN3S
chebi:107266				3-(5-bromo-2-methoxyphenyl)-N-(3-pyridinylmethyl)-2-propenamide		C16H15BrN2O2	347.207	COC1=C(C=C(C=C1)Br)C=CC(=O)NCC2=CN=CC=C2	HVJPBWMXIPYLKG-UHFFFAOYSA-N	InChI=1S/C16H15BrN2O2/c1-21-15-6-5-14(17)9-13(15)4-7-16(20)19-11-12-3-2-8-18-10-12/h2-10H,11H2,1H3,(H,19,20)		chebi:24689		lincs	LSM-18620;	;formula	C16H15BrN2O2
chebi:81851				Calcium formate		C2H2CaO4	InChI=1S/2CH2O2.Ca/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2	CBOCVOKPQGJKKJ-UHFFFAOYSA-L	Formic acid, calcium salt	[Ca++].[O-]C=O.[O-]C=O	130.11300				cas	544-17-2;	;kegg	C18586;	;formula	C2H2CaO4
chebi:72499				sphingomyelin 28:0		C33H69N2O6P	sphingomyelin(28:0)	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	SM(28:0)	620.4892924	SM 28:0		chebi:64583		formula	C33H69N2O6P
chebi:61384				sulfolipid		sulfolipids		chebi:25704		formula	
chebi:68790				erythroglaucin		InChI=1S/C16H12O6/c1-6-3-9(17)12-13(14(6)19)15(20)8-4-7(22-2)5-10(18)11(8)16(12)21/h3-5,17-19H,1-2H3	Erythroglaucine	1,4,5-trihydroxy-7-methoxy-2-methylanthracene-9,10-dione	VUUONEBXXLQCQX-UHFFFAOYSA-N	C16H12O6	COc1cc(O)c2C(=O)c3c(O)cc(C)c(O)c3C(=O)c2c1	300.26290		chebi:35618	chebi:37488		cas	476-57-3;	;chemspider	9746;	;pmid	16747256	16213536	3594640	105975	1573565	17125234	7406630;	;formula	C16H12O6;	;reaxys	1890890
chebi:100992				N-[(4R,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)CC5CC5	523.622	KBKSWHGSXCIXAL-DRGJWEBESA-N	InChI=1S/C29H37N3O6/c1-18-13-32(14-20-5-6-20)19(2)16-36-24-10-8-22(12-23(24)29(34)31(3)15-27(18)35-4)30-28(33)21-7-9-25-26(11-21)38-17-37-25/h7-12,18-20,27H,5-6,13-17H2,1-4H3,(H,30,33)/t18-,19-,27-/m1/s1	C29H37N3O6		chebi:24995		lincs	LSM-12365;	;formula	C29H37N3O6
chebi:125357				LSM-36830		CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O	C28H32O13	DOXHGVQIEQIIIV-UHFFFAOYSA-N	InChI=1S/C28H32O13/c1-10-35-8-17-26(39-10)22(30)23(31)28(40-17)41-24-13-7-36-27(32)19(13)18(12-6-16-25(20(12)24)38-9-37-16)11-4-14(33-2)21(29)15(5-11)34-3/h4-6,10,13,17-20,22-24,26,28-31H,7-9H2,1-3H3	576.547				lincs	LSM-36830;	;formula	C28H32O13
chebi:48866				thiadiazolecarboxylic acid		thiadiazolecarboxylic acids		chebi:25384		formula	
chebi:102856				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,5-dimethyl-4-isoxazolesulfonamide		C22H32N4O6S	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C	LINNEEFEDHMFDS-LRDNONRASA-N	480.580	InChI=1S/C22H32N4O6S/c1-13-10-23-14(2)12-31-19-8-7-17(9-18(19)22(27)26(5)11-20(13)30-6)25-33(28,29)21-15(3)24-32-16(21)4/h7-9,13-14,20,23,25H,10-12H2,1-6H3/t13-,14+,20+/m0/s1		chebi:24995		lincs	LSM-14202;	;formula	C22H32N4O6S
chebi:109141				2-[(2-phenyl-4-benzofuro[3,2-d]pyrimidinyl)thio]acetic acid		InChI=1S/C18H12N2O3S/c21-14(22)10-24-18-16-15(12-8-4-5-9-13(12)23-16)19-17(20-18)11-6-2-1-3-7-11/h1-9H,10H2,(H,21,22)	C1=CC=C(C=C1)C2=NC3=C(C(=N2)SCC(=O)O)OC4=CC=CC=C43	C18H12N2O3S	JJPOVMZLCXNDCU-UHFFFAOYSA-N	336.366				lincs	LSM-20539;	;formula	C18H12N2O3S
chebi:111818				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		466.574	InChI=1S/C26H34N4O4/c1-17-13-30(18(2)16-31)26(33)22-12-21(28-25(32)20-4-5-20)6-7-23(22)34-24(17)15-29(3)14-19-8-10-27-11-9-19/h6-12,17-18,20,24,31H,4-5,13-16H2,1-3H3,(H,28,32)/t17-,18-,24+/m0/s1	QDSHHCHLIAQNJH-LLJLJFOGSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	C26H34N4O4				lincs	LSM-23231;	;formula	C26H34N4O4
chebi:82489				N-Methyl-N,4-dinitrosoaniline		C7H7N3O2	165.14940	CN(N=O)c1ccc(cc1)N=O	N,4-Dinitrosomethylaniline	InChI=1S/C7H7N3O2/c1-10(9-12)7-4-2-6(8-11)3-5-7/h2-5H,1H3	FMGUJLASXUBMOP-UHFFFAOYSA-N				cas	99-80-9;	;kegg	C19452;	;formula	C7H7N3O2
chebi:117629				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		JMPHEZKYQLUQMM-GHIUXRNCSA-N	InChI=1S/C29H47N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h13-14,16,20-23,27,30,33H,5-12,15,17-19H2,1-4H3,(H,31,34)/t20-,21-,22-,27+/m0/s1	517.702	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CNC	C29H47N3O5		chebi:24995		lincs	LSM-29078;	;formula	C29H47N3O5
chebi:109388				3-[[1-(dimethylsulfamoyl)-4-piperidinyl]oxy]-N-[(3-methyl-5-isoxazolyl)methyl]benzamide		DFMAQRFHHYFEQR-UHFFFAOYSA-N	InChI=1S/C19H26N4O5S/c1-14-11-18(28-21-14)13-20-19(24)15-5-4-6-17(12-15)27-16-7-9-23(10-8-16)29(25,26)22(2)3/h4-6,11-12,16H,7-10,13H2,1-3H3,(H,20,24)	C19H26N4O5S	422.500	CC1=NOC(=C1)CNC(=O)C2=CC(=CC=C2)OC3CCN(CC3)S(=O)(=O)N(C)C		chebi:22702		lincs	LSM-20786;	;formula	C19H26N4O5S
chebi:35598				tetrazole		CH2N4	tetrazole				cas	27988-97-2;	;wikipedia	Tetrazole;	;pmid	24522378;	;formula	CH2N4
chebi:96089				1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C23H34N6O4/c1-17-12-29(18(2)15-30)22(31)10-7-11-28-13-20(25-26-28)16-33-21(17)14-27(3)23(32)24-19-8-5-4-6-9-19/h4-6,8-9,13,17-18,21,30H,7,10-12,14-16H2,1-3H3,(H,24,32)/t17-,18+,21-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3)N=N2)[C@@H](C)CO	C23H34N6O4	458.555	HYHIJLYQTCYSKX-LVCYWYKZSA-N		chebi:24995		lincs	LSM-7468;	;formula	C23H34N6O4
chebi:117627				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	C35H46N4O5	602.765	LFCBJIZGBQWHQM-ZJXZHUIYSA-N	InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27+,33+/m0/s1		chebi:24995		lincs	LSM-29076;	;formula	C35H46N4O5
chebi:74897				1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine(1-)		CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,40-41H,3-10,12,14-16,20,23,25-27,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b13-11-,19-17-,21-18-,24-22-,30-28-/t40-,41+/m1/s1	(2S,8S,14Z,17Z,20Z,23Z)-2-azaniumyl-8-{[(9Z)-octadec-9-enoyloxy]methyl}-5-oxido-10-oxo-4,6,9-trioxa-5-phosphanonacosa-14,17,20,23-tetraen-1-oate 5-oxide	1-(9Z)-octadecenoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho-L-serine(1-)	C44H75NO10P	1-(9Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-L-serine	PVENTVZLUAWWEI-OXBTWZGPSA-M	809.04080	1-C18:1(omega-9)-2-C20:4(omega-6)-phosphatidylserine(1-)		chebi:72076		formula	C44H75NO10P
chebi:118859				2-[(2S,5R,6S)-5-(ethylsulfonylamino)-6-(hydroxymethyl)-2-oxanyl]-N-(4-phenylphenyl)acetamide		InChI=1S/C22H28N2O5S/c1-2-30(27,28)24-20-13-12-19(29-21(20)15-25)14-22(26)23-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,19-21,24-25H,2,12-15H2,1H3,(H,23,26)/t19-,20+,21+/m0/s1	DNFBTYFNFJSDKD-PWRODBHTSA-N	432.535	C22H28N2O5S	CCS(=O)(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3				lincs	LSM-30308;	;formula	C22H28N2O5S
chebi:34549				BMS 379224		InChI=1S/C23H20F2N5O5PS/c1-15(22-29-21(10-37-22)17-4-2-16(9-26)3-5-17)23(11-30-13-27-12-28-30,34-14-35-36(31,32)33)19-7-6-18(24)8-20(19)25/h2-8,10,12-13,15H,11,14H2,1H3,(H2,31,32,33)/t15-,23+/m0/s1	C23H20F2N5O5PS	SYTNEMZCCLUTNX-NPMXOYFQSA-N	547.473	C[C@@H](c1nc(cs1)-c1ccc(cc1)C#N)[C@@](Cn1cncn1)(OCOP(O)(O)=O)c1ccc(F)cc1F	BMS 379224				kegg	C14817;	;formula	C23H20F2N5O5PS
chebi:104413				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CN=CC=C5	InChI=1S/C31H35N5O4S/c1-20-16-36(17-22-8-7-13-32-15-22)21(2)19-40-26-14-23(11-12-24(26)31(38)35(3)18-27(20)39-4)33-29(37)30-34-25-9-5-6-10-28(25)41-30/h5-15,20-21,27H,16-19H2,1-4H3,(H,33,37)/t20-,21+,27-/m0/s1	573.708	HCXQDEKJJPGAJR-ISCCLHIJSA-N	C31H35N5O4S		chebi:24995		lincs	LSM-15777;	;formula	C31H35N5O4S
chebi:49537		chebi:49535	chebi:47036		c-di-GMP		690.41108	3',5'-cyclic di-GMP	cGpGp	C20H24N10O14P2	InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1	bis-(3'-5')-cyclic dimeric guanosine monophosphate	PKFDLKSEZWEFGL-MHARETSRSA-N	Bis-(3',5')-cyclic diGMP	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O	3',5'-Cyclic diguanylic acid	cyclic dinucleotide di-GMP	cyclic di-GMP	c-(GpGp)	guanylyl-(3'->5')-3'-guanylic acid, cyclic 3'->5'''-nucleotide	bis(3',5')-cyclic diguanylic acid	Cyclic di-3',5'-guanylate	cyclic diguanylic acid	cyclic-bis(3',5')diguanylic acid	cyclic-bis(3'->5') dimeric GMP	cyclic di-3',5'-guanylic acid	cdiGMP	9,9'-[(2R,3R,3aS,7aR,9R,10R,10aS,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one)				pmid	23023210	19691499	23202856	22021215	17646358	22728659	23299943	22728658	23021863	20577685	22661686	21320509	22728660	23289502	22821967;	;beilstein	9696190;	;kegg	C16463;	;formula	690.41108	C20H24N10O14P2;	;cas	61093-23-0;	;reaxys	9606190;	;metacyc	C-DI-GMP
chebi:29267				peroxydisulfate		JRKICGRDRMAZLK-UHFFFAOYSA-L	192.12720	mu-peroxido-bis(trioxidosulfate)(2-)	O8S2	[S2O8](2-)	[O3SOOSO3](2-)	[O-]S(=O)(=O)OOS([O-])(=O)=O	peroxydisulfate	InChI=1S/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2				formula	O8S2
chebi:30817		chebi:9899	chebi:46392		trans-urocanic acid		Urocanic acid	(2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid	(E)-3-(1H-imidazol-4-yl)-2-propenoic acid	LOIYMIARKYCTBW-OWOJBTEDSA-N	InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+	C6H6N2O2	OC(=O)\\C=C\\c1c[nH]cn1	trans-urocanic acid	138.12412	(2E)-3-(1H-imidazol-4-yl)acrylic acid		chebi:27248		wikipedia	Urocanic_acid;	;beilstein	81405	81403;	;pdbechem	URO;	;kegg	C00785;	;hmdb	HMDB34174;	;formula	C6H6N2O2;	;drugbank	DB01971;	;cas	3465-72-3	104-98-3;	;patent	RU2445307;	;pmid	9724745;	;reaxys	81403
chebi:37829				benzonitrile oxide		InChI=1S/C7H5NO/c9-8-6-7-4-2-1-3-5-7/h1-5H	benzonitrile oxide	phenylnitrile oxide	benzylidyne(oxo)-lambda(5)-azane	119.12070	benzonitrile, N-oxide	(benzylidyneammoniumyl)oxidanide	[O-][N+]#Cc1ccccc1	C7H5NO	QUNPTMGXSSDZHZ-UHFFFAOYSA-N		chebi:47838		beilstein	109945;	;cas	873-67-6;	;formula	C7H5NO
chebi:91481				2-[[2-[[2-amino-4-(methylthio)-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-3-phenylpropanoic acid		CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CCSC)N	409.545	C20H31N3O4S	InChI=1S/C20H31N3O4S/c1-13(2)11-16(22-18(24)15(21)9-10-28-3)19(25)23-17(20(26)27)12-14-7-5-4-6-8-14/h4-8,13,15-17H,9-12,21H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)	CHDYFPCQVUOJEB-UHFFFAOYSA-N		chebi:16670		lincs	LSM-1249;	;formula	C20H31N3O4S
chebi:72046				phosphatidylserine 30:3(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS 30:3	700.8599	C36H63NO10P	PS(30:3)	phosphatidylserine(30:3)		chebi:57262		formula	C36H63NO10P
chebi:51827				ATTO 610-4		[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)NCCN5C(=O)C=CC5=O)=c4cc3C(C)(C)c2c1	C31H37ClN4O7	ATTO 610 maleimide	NIZBDUMEZAIMFT-UHFFFAOYSA-N	9-(dimethylamino)-1-(4-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-4-oxobutyl)-11,11-dimethyl-2,3,4,11-tetrahydronaphtho[2,3-g]quinolinium perchlorate	InChI=1S/C31H36N4O3.ClHO4/c1-31(2)25-19-24(33(3)4)10-9-21(25)17-23-18-22-7-5-14-34(27(22)20-26(23)31)15-6-8-28(36)32-13-16-35-29(37)11-12-30(35)38;2-1(3,4)5/h9-12,17-20H,5-8,13-16H2,1-4H3;(H,2,3,4,5)	613.10094		chebi:35356		formula	C31H37ClN4O7
chebi:78266				1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion		C45H78NO8P	1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine	GPE(18:0/22:6)	792.07650	1-stearoyl-2-docosahexaenoyl-GPE	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	XYYHNDVKALDFHQ-OXHZBIAZSA-N	PE(18:0/22:6)	2-azaniumylethyl (2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(stearoyloxy)propyl phosphate	InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t43-/m1/s1	1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)		chebi:71746		pmid	23071296;	;formula	C45H78NO8P
chebi:67922				comosusol C		JNPXKIOGCPMNPZ-UHFFFAOYSA-N	2-(2-Methyl-3-buten-2-yl)-5-(3-methyl-2-buten-1-yl)-1,4-benzenediol	InChI=1S/C16H22O2/c1-6-16(4,5)13-10-14(17)12(9-15(13)18)8-7-11(2)3/h6-7,9-10,17-18H,1,8H2,2-5H3	CC(C)=CCc1cc(O)c(cc1O)C(C)(C)C=C	C16H22O2	246.34470				pmid	21348445;	;formula	C16H22O2
chebi:110462				2-[(1S,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		C22H26N2O6S	CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4	FIBNIYVZMCRVDE-OPMXSGTGSA-N	446.519	InChI=1S/C22H26N2O6S/c1-24(2)21(26)12-15-11-18-17-10-14(23-31(27,28)16-6-4-3-5-7-16)8-9-19(17)30-22(18)20(13-25)29-15/h3-10,15,18,20,22-23,25H,11-13H2,1-2H3/t15-,18+,20-,22-/m0/s1		chebi:35358		lincs	LSM-21909;	;formula	C22H26N2O6S
chebi:49327		chebi:49321		algestone acetophenide		16alpha,17-[(1R)-1-phenylethane-1,1-diyldioxy]pregn-4-ene-3,20-dione	AHBKIEXBQNRDNL-FVCOMRFXSA-N	Alphasone acetophenide	C29H36O4	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H]2O[C@](C)(O[C@@]12C(C)=O)c1ccccc1	InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28-,29-/m1/s1	Deladroxone	448.59374		chebi:34168		cas	24356-94-3;	;kegg	D02809;	;formula	448.59374	C29H36O4
chebi:121014				3-(2,5-dioxo-1-pyrrolidinyl)-N-(1-ethyl-2-oxo-6-benzo[cd]indolyl)benzamide		InChI=1S/C24H19N3O4/c1-2-26-19-10-9-18(16-7-4-8-17(22(16)19)24(26)31)25-23(30)14-5-3-6-15(13-14)27-20(28)11-12-21(27)29/h3-10,13H,2,11-12H2,1H3,(H,25,30)	JTNUVYOOMCJUPT-UHFFFAOYSA-N	C24H19N3O4	CCN1C2=C3C(=C(C=C2)NC(=O)C4=CC(=CC=C4)N5C(=O)CCC5=O)C=CC=C3C1=O	413.426		chebi:48470		lincs	LSM-32457;	;formula	C24H19N3O4
chebi:118973				3,5-dichloro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]ethyl]benzamide		C22H25Cl2N3O4	C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NC(=O)CC3=CC=CC=N3	KCRDNBZRFZAOKR-ZCNNSNEGSA-N	466.358	InChI=1S/C22H25Cl2N3O4/c23-15-9-14(10-16(24)11-15)22(30)26-8-6-18-4-5-19(20(13-28)31-18)27-21(29)12-17-3-1-2-7-25-17/h1-3,7,9-11,18-20,28H,4-6,8,12-13H2,(H,26,30)(H,27,29)/t18-,19+,20-/m0/s1				lincs	LSM-30422;	;formula	C22H25Cl2N3O4
chebi:103126				(2S,3R,4R)-4-(hydroxymethyl)-1-(1-oxo-2-phenylethyl)-3-[4-(5-pyrimidinyl)phenyl]-2-azetidinecarbonitrile		OPKRCVVELWLOIA-FUPPJEDESA-N	384.431	InChI=1S/C23H20N4O2/c24-11-20-23(18-8-6-17(7-9-18)19-12-25-15-26-13-19)21(14-28)27(20)22(29)10-16-4-2-1-3-5-16/h1-9,12-13,15,20-21,23,28H,10,14H2/t20-,21+,23-/m1/s1	C23H20N4O2	C1=CC=C(C=C1)CC(=O)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C4=CN=CN=C4)CO				lincs	LSM-14471;	;formula	C23H20N4O2
chebi:74367				phosphatidylinositol 30:1(1-)		phosphatidylinositol(30:1)	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	C39H72O13P	PI(30:1)	PI 30:1	779.9590		chebi:57880		formula	C39H72O13P
chebi:109844				4-[4-[2-(2,4-dioxo-1H-quinolin-3-ylidene)hydrazinyl]-2-methylphenyl]azo-N,N-dimethylbenzamide		InChI=1S/C25H22N6O3/c1-15-14-18(28-30-22-23(32)19-6-4-5-7-21(19)26-24(22)33)12-13-20(15)29-27-17-10-8-16(9-11-17)25(34)31(2)3/h4-14,28H,1-3H3,(H,26,33)	XPUQWYPYORUGFW-UHFFFAOYSA-N	C25H22N6O3	CC1=C(C=CC(=C1)NN=C2C(=O)C3=CC=CC=C3NC2=O)N=NC4=CC=C(C=C4)C(=O)N(C)C	454.482				lincs	LSM-21272;	;formula	C25H22N6O3
chebi:82369		chebi:87102		acid red 26		disodium 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate	C.I. 16150	Ponceau Red R	xylidine ponceau	ponceau de xylidine	CI F Food Red 5	ponceau 2R	C18H14N2Na2O7S2	InChI=1S/C18H16N2O7S2.2Na/c1-10-3-6-15(11(2)7-10)19-20-17-14-5-4-13(28(22,23)24)8-12(14)9-16(18(17)21)29(25,26)27;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2	YJVBLROMQZEFPA-UHFFFAOYSA-L	480.42200	[Na+].[Na+].Cc1ccc(N=Nc2c(O)c(cc3cc(ccc23)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1				cas	3761-53-3;	;kegg	C19294;	;pmid	25727789;	;formula	C18H14N2Na2O7S2;	;reaxys	5709350
chebi:77481				C30 phosphomycoketide		CCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(O)=O	InChI=1S/C30H63O4P/c1-7-8-9-15-26(2)16-10-17-27(3)18-11-19-28(4)20-12-21-29(5)22-13-23-30(6)24-14-25-34-35(31,32)33/h26-30H,7-25H2,1-6H3,(H2,31,32,33)	KRIRDIBKUOFDTD-UHFFFAOYSA-N	518.79260	C30 PM	C30H63O4P	C30-PM	4,8,12,16,20-pentamethylpentacosyl dihydrogen phosphate		chebi:16247		pmid	23530121;	;formula	C30H63O4P
chebi:763				algestone		16alpha,17-dihydroxypregn-4-ene-3,20-dione	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@@H](O)[C@]1(O)C(C)=O	Alphasone	C21H30O4	CXDWHYOBSJTRJU-SRWWVFQWSA-N	InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1	algestonum	algestone	algestona	Algestone	346.46050		chebi:36885	chebi:47788		wikipedia	Algestone;	;beilstein	3165175;	;kegg	C06391;	;formula	C21H30O4;	;cas	595-77-7;	;reaxys	3165175;	;pmid	3139577
chebi:117894				N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C29H42N4O5	526.669	InChI=1S/C29H42N4O5/c1-20-17-33(21(2)19-34)29(36)25-16-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)38-22(3)8-6-7-15-37-27(20)18-32(4)5/h9-14,16,20-22,27,34H,6-8,15,17-19H2,1-5H3,(H,31,35)/t20-,21+,22-,27-/m0/s1	FBKKOHUHBUWDTB-RJESQKRESA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-29343;	;formula	C29H42N4O5
chebi:118852				N-[(2R,3S,6S)-6-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-1,3-benzodioxole-5-carboxamide		C25H28N2O6	InChI=1S/C25H28N2O6/c28-13-23-20(27-25(30)17-5-8-21-22(11-17)32-14-31-21)7-6-19(33-23)12-24(29)26-18-9-15-3-1-2-4-16(15)10-18/h1-5,8,11,18-20,23,28H,6-7,9-10,12-14H2,(H,26,29)(H,27,30)/t19-,20-,23-/m0/s1	KTXYXNLRJUMWJA-JTAQYXEDSA-N	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NC2CC3=CC=CC=C3C2)CO)NC(=O)C4=CC5=C(C=C4)OCO5	452.501				lincs	LSM-30301;	;formula	C25H28N2O6
chebi:98701				LSM-10080		540.654	C32H36N4O4	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=NC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	BXWHKXPVJGEBOL-RXYILKCJSA-N	InChI=1S/C32H36N4O4/c1-21-17-36(22(2)19-37)32(39)30-29(26-11-7-8-12-27(26)35(30)4)25-10-6-5-9-24(25)20-40-28(21)18-34(3)31(38)23-13-15-33-16-14-23/h5-16,21-22,28,37H,17-20H2,1-4H3/t21-,22-,28+/m0/s1		chebi:46867		lincs	LSM-10080;	;formula	C32H36N4O4
chebi:70222				Dichotomide XIV		C23H25N3O6	BKMWCGBCBLMQHX-KRWDZBQOSA-N	CCCCOC(=O)[C@H](CCC(O)=O)NC(=O)c1cc2c3ccccc3[nH]c2c(n1)C(C)=O	InChI=1S/C23H25N3O6/c1-3-4-11-32-23(31)17(9-10-19(28)29)26-22(30)18-12-15-14-7-5-6-8-16(14)24-21(15)20(25-18)13(2)27/h5-8,12,17,24H,3-4,9-11H2,1-2H3,(H,26,30)(H,28,29)/t17-/m0/s1	439.46110				pmid	21090796;	;formula	C23H25N3O6
chebi:80094				4alpha-Methylfecosterol		412.69080	C29H48O	QLDNWJOJCDIMKK-XLFBYWHPSA-N	InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-21,23-25,27,30H,3,8-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,27+,28-,29+/m1/s1	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3				cas	17757-07-2;	;kegg	C15776;	;knapsack	C00007524;	;formula	C29H48O
chebi:131208				LSM-12466		540.654	C32H36N4O4	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=CC=NC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	BXWHKXPVJGEBOL-WENCSYSZSA-N	InChI=1S/C32H36N4O4/c1-21-17-36(22(2)19-37)32(39)30-29(26-11-7-8-12-27(26)35(30)4)25-10-6-5-9-24(25)20-40-28(21)18-34(3)31(38)23-13-15-33-16-14-23/h5-16,21-22,28,37H,17-20H2,1-4H3/t21-,22+,28+/m1/s1		chebi:46867		lincs	LSM-12466;	;formula	C32H36N4O4
chebi:90151				alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(1-)		alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)	1096.966	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	C41H66N3O31R2	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(1-)	O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(*)=O)[C@@H]([C@H]2O)O)CO)CO)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O[C@H]4[C@@H]([C@@H](O[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)[C@H]([C@H](O4)CO)O)O)NC(C)=O		chebi:88056		formula	C41H66N3O31R2
chebi:118712				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-1,3-benzodioxole-5-carboxamide		SJKHPSVPSLXDSV-JQVVWYNYSA-N	C24H26N2O7	InChI=1S/C24H26N2O7/c1-30-17-5-2-15(3-6-17)12-25-23(28)11-18-7-8-19(22(13-27)33-18)26-24(29)16-4-9-20-21(10-16)32-14-31-20/h2-10,18-19,22,27H,11-14H2,1H3,(H,25,28)(H,26,29)/t18-,19+,22-/m0/s1	COC1=CC=C(C=C1)CNC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	454.473				lincs	LSM-30161;	;formula	C24H26N2O7
chebi:75640				holothurin A4(1-)		(3beta,12alpha,13xi)-12,17,24-trihydroxy-18-oxo-18,20-epoxylanost-9(11)-en-3-yl 3-O-methyl-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-6-deoxy-beta-D-glucopyranosyl-(1->2)-4-O-sulfonato-beta-D-xylopyranoside	InChI=1S/C54H88O27S/c1-22(2)26(57)12-15-52(8)53(67)17-16-51(7)24-10-11-30-49(4,5)32(13-14-50(30,6)25(24)18-31(58)54(51,53)48(66)80-52)76-47-43(35(61)29(21-72-47)81-82(68,69)70)79-44-37(63)36(62)40(23(3)73-44)77-46-39(65)42(34(60)28(20-56)75-46)78-45-38(64)41(71-9)33(59)27(19-55)74-45/h18,22-24,26-47,55-65,67H,10-17,19-21H2,1-9H3,(H,68,69,70)/p-1/t23-,24-,26?,27-,28-,29-,30+,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45+,46+,47+,50-,51+,52+,53+,54?/m1/s1	XCSKPDHTXAUXHE-WNSJFVIISA-M	1200.31700	C54H87O27S	[H][C@]1(O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](CO[C@@]1([H])O[C@H]1CC[C@]2(C)C3=C[C@H](O)C45C(=O)O[C@@](C)(CCC(O)C(C)C)[C@@]4(O)CC[C@@]5(C)[C@]3([H])CC[C@@]2([H])C1(C)C)OS([O-])(=O)=O		chebi:58958		formula	C54H87O27S
chebi:87792				alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(5-)		[C@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@H](O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])CO)O)[H])(O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H]([C@H](O[C@@H]5[C@H](O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@H](O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]8(O[C@]([C@@H]([C@H](C8)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])O)[H])C(=O)[O-])CO)O)[H])C([O-])=O)[C@H]([C@H](O[C@@H]9[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]9O)O)CO)O[C@@H]5CO)O)O[C@H](CO)[C@@H]4O)NC(C)=O)CO)O)C([O-])=O	ganglioside GP1c(5-)	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	C100H159N7O63R		chebi:79346	chebi:90512	chebi:88060		formula	C100H159N7O63R
chebi:10304				alpha-Methylnoradrenaline		InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1	Levonordefrin	C9H13NO3	alpha-Methylnoradrenaline	183.205	C[C@H](N)[C@H](O)c1ccc(O)c(O)c1	GEFQWZLICWMTKF-CDUCUWFYSA-N		chebi:33567		cas	829-74-3;	;lincs	LSM-6525;	;kegg	C11768	D02388;	;formula	C9H13NO3
chebi:106910				1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C	PSEUFYCSFOBFBF-FSDPBTBWSA-N	C31H46N4O6	570.721	InChI=1S/C31H46N4O6/c1-21-18-35(22(2)20-36)30(37)27-17-25(33-31(38)32-24-10-13-26(39-6)14-11-24)12-15-28(27)41-23(3)9-7-8-16-40-29(21)19-34(4)5/h10-15,17,21-23,29,36H,7-9,16,18-20H2,1-6H3,(H2,32,33,38)/t21-,22-,23-,29+/m0/s1		chebi:24995		lincs	LSM-18264;	;formula	C31H46N4O6
chebi:121102				3-(ethylaminomethyl)-6-methyl-1H-quinolin-2-one		C13H16N2O	InChI=1S/C13H16N2O/c1-3-14-8-11-7-10-6-9(2)4-5-12(10)15-13(11)16/h4-7,14H,3,8H2,1-2H3,(H,15,16)	216.279	GVQGQJFGRGXSID-UHFFFAOYSA-N	CCNCC1=CC2=C(C=CC(=C2)C)NC1=O				lincs	LSM-32545;	;formula	C13H16N2O
chebi:116580				4-methyl-3-(4-morpholinylsulfonyl)benzoic acid [3-[[oxo(thiophen-2-yl)methyl]amino]phenyl] ester		CC1=C(C=C(C=C1)C(=O)OC2=CC=CC(=C2)NC(=O)C3=CC=CS3)S(=O)(=O)N4CCOCC4	486.564	PQOFIQOWYUUNNI-UHFFFAOYSA-N	C23H22N2O6S2	InChI=1S/C23H22N2O6S2/c1-16-7-8-17(14-21(16)33(28,29)25-9-11-30-12-10-25)23(27)31-19-5-2-4-18(15-19)24-22(26)20-6-3-13-32-20/h2-8,13-15H,9-12H2,1H3,(H,24,26)				lincs	LSM-28035;	;formula	C23H22N2O6S2
chebi:131487				1,2-diacyl-3-(alpha-D-6-sulfoquinovosyl)-sn-glycerol(1-)		a 6-sulfo-alpha-D-quinovosyldiacylglycerol	1,2-di-O-acyl-3-O-(6-deoxy-6-sulfo-alpha-D-glucopyranosyl)-sn-glycerol(1-)	[C@H]1(O)[C@@H](OC[C@@H](COC(*)=O)OC(*)=O)O[C@H](CS([O-])(=O)=O)[C@H]([C@@H]1O)O	1,2-diacyl-3-(6-deoxy-6-sulfo-alpha-D-glucopyranosyl)-sn-glycerol(1-)	SQDG	C11H15O12SR2	sulfoquinovosyldiacylglycerol	371.296		chebi:33554		metacyc	SULFOQUINOVOSYLDIACYLGLYCEROL;	;formula	C11H15O12SR2
chebi:30326				tetrafluoroaurate(1-)		KGIKPRQIGIPFMN-UHFFFAOYSA-J	[AuF4](-)	tetrafluoridoaurate(III)	272.96016	InChI=1S/Au.4FH/h;4*1H/q+3;;;;/p-4	F[Au-](F)(F)F	AuF4	tetrafluoridoaurate(1-)				gmelin	164436;	;formula	AuF4;	;molbase	608
chebi:91483				(13S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol		296.404	BFPYWIDHMRZLRN-OQPPHWFISA-N	C[C@]12CCC3C(C1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O	InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16?,17?,18?,19-,20-/m0/s1	C20H24O2				lincs	LSM-1251;	;formula	C20H24O2
chebi:84151				1-octadecanoyl-2-(6Z,9Z,12Z,15Z,18Z-docosapentaenoyl)-sn-glycero-3- phosphocholine		836.17210	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC	PC(18:0/22:5(6Z,9Z,12Z,15Z,18Z))	PC 18:0/22:5(6Z,9Z,12Z,15Z,18Z)	phosphatidylcholine(18:0/22:5(6Z,9Z,12Z,15Z,18Z))	BZJUFPJWLUOEOG-GXXPQHMISA-N	(2R)-2-[(6Z,9Z,12Z,15Z,18Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	C48H86NO8P	InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h10,12,16,18,22-23,25,27,31,33,46H,6-9,11,13-15,17,19-21,24,26,28-30,32,34-45H2,1-5H3/b12-10-,18-16-,23-22-,27-25-,33-31-/t46-/m1/s1		chebi:64524	chebi:90462		pmid	24362891;	;formula	C48H86NO8P
chebi:103394				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C34H45N5O5/c1-24-20-39(25(2)23-40)34(42)30-19-29(37-33(41)28-12-16-36-17-13-28)8-9-31(30)44-26(3)7-5-6-18-43-32(24)22-38(4)21-27-10-14-35-15-11-27/h8-17,19,24-26,32,40H,5-7,18,20-23H2,1-4H3,(H,37,41)/t24-,25-,26+,32+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	C34H45N5O5	603.753	ZCWFLIQXFDCFQH-XPZOENDESA-N		chebi:24995		lincs	LSM-14738;	;formula	C34H45N5O5
chebi:22456				alpha-ionylideneacetic acid		alpha-ionylidene acetic acid		chebi:25384		formula	
chebi:4071				Cytomycin		Cytomycin	CN1CCC(CC(=O)N[C@H]2C=C[C@@H](O[C@@H]2C(O)=O)n2ccc(N)nc2=O)NC1=N	InChI=1S/C17H23N7O5/c1-23-6-4-9(20-16(23)19)8-12(25)21-10-2-3-13(29-14(10)15(26)27)24-7-5-11(18)22-17(24)28/h2-3,5,7,9-10,13-14H,4,6,8H2,1H3,(H2,19,20)(H,21,25)(H,26,27)(H2,18,22,28)/t9?,10-,13+,14-/m0/s1	C17H23N7O5	NXYZPLILSHUEBR-LBLJTAPMSA-N	405.409		chebi:33709		cas	2005-98-3;	;kegg	C01567;	;formula	C17H23N7O5
chebi:119201				LSM-30650		C33H38N4O4	InChI=1S/C33H38N4O4/c1-22-18-37(23(2)20-38)32(39)31-30(27-16-10-11-17-28(27)36(31)4)26-15-9-8-12-24(26)21-41-29(22)19-35(3)33(40)34-25-13-6-5-7-14-25/h5-17,22-23,29,38H,18-21H2,1-4H3,(H,34,40)/t22-,23+,29+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	554.680	HMXYYXXTDVGKHF-AFKLWXAFSA-N		chebi:46867		lincs	LSM-30650;	;formula	C33H38N4O4
chebi:50815				norgestimate		(3E)-17alpha-ethynyl-3-(hydroxyimino)-18a-homoestr-4-en-17beta-yl acetate	369.49718	norgestimato	[H][C@]12CCC(\\C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(CC)[C@@]1([H])CC[C@@]2(OC(C)=O)C#C)=N/O	Dexnorgestrel acetime	d-13beta-Ethyl-17alpha-ethynyl-17beta-acetoxygon-4-en-3-one oxime	(17alpha)-17-(Acetyloxy)-13-ethyl-18,19-dinorpregn-4-en-20-yn-3-one 3-oxime	(+)-13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one oxime acetate (ester)	InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1	norgestimatum	C23H31NO3	norgestimate	KIQQMECNKUGGKA-NMYWJIRASA-N		chebi:24983	chebi:73477		wikipedia	Norgestimate;	;kegg	D05209;	;formula	C23H31NO3;	;drugbank	DB00957;	;cas	35189-28-7;	;patent	US4027019	DE2633210
chebi:39340				(1S)-trans-(alphaS)-cypermethrin		KAATUXNTWXVJKI-NLWGTHIKSA-N	InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20+/m0/s1	CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1	C22H19Cl2NO3	(S)-cyano(3-phenoxyphenyl)methyl (1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate	416.29660		chebi:50351		beilstein	10104901;	;formula	C22H19Cl2NO3
chebi:28497		chebi:44496	chebi:7166	chebi:21576		N-acetyl-beta-D-galactosamine		2-acetamido-2-deoxy-beta-D-galactopyranose	InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1	N-Acetyl-beta-D-galactosamine	OVRNDRQMDRJTHS-JAJWTYFOSA-N	beta-GalNAc	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	2-acetamido-2-deoxy-beta-D-galactopyranoside	N-acetyl-beta-D-galactosamine	221.20784	C8H15NO6	bGalNAc		chebi:28037		pmid	19443021;	;pdbechem	NGA;	;kegg	C05021;	;hmdb	HMDB00853;	;formula	C8H15NO6;	;cas	1811-31-0;	;reaxys	1728373;	;metacyc	CPD-12557
chebi:110697				1-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CC=CC=C3)C)OC)C	C28H40N4O4	KXFHRBKAIONQAO-LZCXECNNSA-N	496.643	InChI=1S/C28H40N4O4/c1-6-14-29-28(34)30-23-12-13-24-25(15-23)36-19-21(3)32(17-22-10-8-7-9-11-22)16-20(2)26(35-5)18-31(4)27(24)33/h7-13,15,20-21,26H,6,14,16-19H2,1-5H3,(H2,29,30,34)/t20-,21+,26+/m0/s1		chebi:24995		lincs	LSM-22142;	;formula	C28H40N4O4
chebi:64169				beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-alpha-D-Man		beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp	InChI=1S/C24H42O21/c25-1-5-10(30)14(34)18(21(38)39-5)43-23-20(16(36)12(32)7(3-27)41-23)45-24-19(15(35)11(31)8(4-28)42-24)44-22-17(37)13(33)9(29)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+/m1/s1	OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	666.57770	RVKKLZMEZUGKOE-HDSHYPEKSA-N	beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose	beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-alpha-D-mannose	Manbeta1->2Manbeta1->2Manbeta1->2Manalpha	C24H42O21		chebi:59250		pmid	18788729	22326546;	;formula	C24H42O21
chebi:38674				chromenemonocarboxylate		chromenemonocarboxylates		chebi:35757		formula	
chebi:58753				ADP-D-ribose 1''-phosphate(4-)		InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1	635.26390	adenosine 5'-[3-(1-O-phosphonato-alpha-D-ribofuranos-5-O-yl) diphosphate]	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	ADP-D-ribose 1''-phosphate	CUNFRFHBHMFVPH-KEOHHSTQSA-J	C15H20N5O17P3				formula	C15H20N5O17P3
chebi:51512				acylamide		acylamides		chebi:37622		
chebi:3258				CB3717		C24H23N5O6	CB3717	InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1	Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1	LTKHPMDRMUCUEB-IBGZPJMESA-N	477.470		chebi:21650		pdbechem	CB3;	;kegg	C11737;	;formula	C24H23N5O6
chebi:90238				beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)		[C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])(C(O)=O)O[C@@H]([C@H]([C@@]2(O[C@](O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCC)=O)CO)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@H]6O[C@@H]([C@@H]([C@@H]([C@H]6O)O)O)CO)NC(C)=O)(C[C@H](O)[C@H]2NC(=O)C)C(O)=O)[H])O)CO	beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer(d18:1/18:0)	InChI=1S/C84H148N4O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(102)88-48(49(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-116-78-69(110)67(108)71(56(42-93)119-78)121-80-70(111)76(72(57(43-94)120-80)122-77-61(87-47(5)97)73(64(105)54(40-91)117-77)123-79-68(109)66(107)63(104)53(39-90)118-79)127-84(82(114)115)37-51(100)60(86-46(4)96)75(126-84)65(106)55(41-92)124-83(81(112)113)36-50(99)59(85-45(3)95)74(125-83)62(103)52(101)38-89/h32,34,48-57,59-80,89-94,98-101,103-111H,6-31,33,35-44H2,1-5H3,(H,85,95)(H,86,96)(H,87,97)(H,88,102)(H,112,113)(H,114,115)/b34-32+/t48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,59+,60+,61+,62+,63-,64-,65+,66-,67+,68+,69+,70+,71+,72-,73+,74+,75+,76+,77-,78+,79-,80-,83+,84-/m0/s1	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-(octadecanoyl)-sphingosine	(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	C84H148N4O39	UXKZRIMBSGILRR-IPNFLAEBSA-N	1838.081	GD1b(d18:1/18:0)		chebi:28175		reaxys	3561992;	;formula	C84H148N4O39
chebi:97865				2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide		HTNOASUNFPMBNX-UPSSIMKTSA-N	443.469	CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)F	C23H26FN3O5	InChI=1S/C23H26FN3O5/c1-27(2)21(29)11-16-10-18-17-9-15(7-8-19(17)32-22(18)20(12-28)31-16)26-23(30)25-14-5-3-13(24)4-6-14/h3-9,16,18,20,22,28H,10-12H2,1-2H3,(H2,25,26,30)/t16-,18+,20-,22-/m0/s1				lincs	LSM-9244;	;formula	C23H26FN3O5
chebi:118623				N-[(2S,3S,6S)-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-phenylbenzenesulfonamide		CN(C)CC1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4	DSJATXUDYPTXRQ-ZKMPZPQNSA-N	499.628	InChI=1S/C25H33N5O4S/c1-29(2)16-21-17-30(28-26-21)15-14-22-10-13-24(25(18-31)34-22)27-35(32,33)23-11-8-20(9-12-23)19-6-4-3-5-7-19/h3-9,11-12,17,22,24-25,27,31H,10,13-16,18H2,1-2H3/t22-,24-,25+/m0/s1	C25H33N5O4S				lincs	LSM-30072;	;formula	C25H33N5O4S
chebi:67573				(-)-(2R,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-Nbeta-acetylstreptothricin F		544.55870	C21H36N8O9	InChI=1S/C21H36N8O9/c1-8(30)25-9(3-2-4-22)5-12(32)26-15-17(34)16(33)11(7-37-20(23)36)38-19(15)29-21-27-13-10(31)6-24-18(35)14(13)28-21/h9-11,13-17,19,31,33-34H,2-7,22H2,1H3,(H2,23,36)(H,24,35)(H,25,30)(H,26,32)(H2,27,28,29)/t9-,10+,11+,13+,14+,15+,16-,17-,19+/m0/s1	2-{[(3S)-3-Acetamido-6-aminohexanoyl]amino}-6-O-carbamoyl-2-deoxy-N-[(2E,3aR,7R,7aS)-7-hydroxy-4-oxo-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-yl]-beta-D-gulopyranosylamine	[H][C@]12N\\C(N[C@@]1([H])C(=O)NC[C@H]2O)=N/[C@@H]1O[C@H](COC(N)=O)[C@H](O)[C@@H](O)[C@H]1NC(=O)C[C@H](CCCN)NC(C)=O	MYRPVAWPYJQSCI-LONWOEDZSA-N				pmid	21510638;	;formula	C21H36N8O9
chebi:107859				3-(methoxymethyl)-2-benzofurancarboxylic acid [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl ester		CEIVFGMMZTXJNB-UHFFFAOYSA-N	InChI=1S/C22H21N5O4/c1-13-7-3-5-9-16(13)24-22-26-18(25-21(23)27-22)12-30-20(28)19-15(11-29-2)14-8-4-6-10-17(14)31-19/h3-10H,11-12H2,1-2H3,(H3,23,24,25,26,27)	CC1=CC=CC=C1NC2=NC(=NC(=N2)N)COC(=O)C3=C(C4=CC=CC=C4O3)COC	419.434	C22H21N5O4				lincs	LSM-19236;	;formula	C22H21N5O4
chebi:601027		chebi:580746	chebi:41356		aliskiren		551.75830	aliskiren	C30H53N3O6	UXOWGYHJODZGMF-QORCZRPOSA-N	SPP 100	InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1	(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(propan-2-yl)nonanamide	COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC		chebi:25235	chebi:29347		wikipedia	Aliskiren;	;cas	173334-57-1;	;lincs	LSM-2653;	;kegg	D03208;	;formula	C30H53N3O6	551.75830;	;beilstein	8740878;	;drugbank	DB01258;	;pmid	19457666	19358611;	;pdbechem	C41
chebi:65618				chloropeptin I		InChI=1S/C61H45Cl6N7O15/c1-74-43(56(82)73-48(61(87)88)25-7-9-31(75)10-8-25)13-24-5-11-32(12-6-24)89-44-22-26-14-35(51(44)77)34-4-2-3-33-30(23-68-49(33)34)21-42(69-59(85)50(76)29-19-40(66)54(80)41(67)20-29)55(81)70-46(27-15-36(62)52(78)37(63)16-27)57(83)71-45(26)58(84)72-47(60(74)86)28-17-38(64)53(79)39(65)18-28/h2-12,14-20,22-23,42-43,45-48,68,75,77-80H,13,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t42-,43+,45-,46-,47-,48-/m1/s1	(2S)-2-(((21S,27S,18R,24R,30R)-14,20,23,26,29-pentaaza-21,27-bis(3,5-dichloro-4-hydroxyphenyl)-18-(2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetylamino)-37-hydroxy-29-methyl-2-oxa-19,22,25,28-tetraoxohexacyclo(30.2.2.1(3,7).0(5,24).0(8,13).0(12,16))heptatriaconta-1(34),3,5,7(37),8,10,12,15,32,35-decaen-30-yl)carbonylamino)-2-(4-hydroxyphenyl)acetic acid	1328.76600	C61H45Cl6N7O15	[H][C@]1(Cc2ccc(Oc3cc4cc(c3O)-c3cccc5c(C[C@@H](NC(=O)C(=O)c6cc(Cl)c(O)c(Cl)c6)C(=O)N[C@@H](C(=O)N[C@@]4([H])C(=O)N[C@@H](C(=O)N1C)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1)c[nH]c35)cc2)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1	FRRCHJPQSWYJSH-OZICGBTHSA-N		chebi:24533	chebi:25903	chebi:37407		cas	160219-64-7;	;pmid	9066768;	;formula	C61H45Cl6N7O15;	;reaxys	7913225
chebi:106891				1-cyclohexyl-3-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C30H50N4O5	546.743	VUABGABXFJSUSX-IZXSZHORSA-N	InChI=1S/C30H50N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h14-15,17,21-24,28,35H,6-13,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22-,23-,28+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-18245;	;formula	C30H50N4O5
chebi:115497				N-ethyl-N-[2-[(5-nitro-8-quinolinyl)amino]ethyl]benzenesulfonamide		InChI=1S/C19H20N4O4S/c1-2-22(28(26,27)15-7-4-3-5-8-15)14-13-20-17-10-11-18(23(24)25)16-9-6-12-21-19(16)17/h3-12,20H,2,13-14H2,1H3	400.453	CCN(CCNC1=C2C(=C(C=C1)[N+](=O)[O-])C=CC=N2)S(=O)(=O)C3=CC=CC=C3	WAGUZILONSGUTI-UHFFFAOYSA-N	C19H20N4O4S				lincs	LSM-26954;	;formula	C19H20N4O4S
chebi:94113				(3S,3'S,4'R,5'S)-7-bromo-5'-[2-[4-(2-hydroxyethyl)-1-triazolyl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3',5-trimethyl-2-spiro[indole-3,2'-oxolane]one		InChI=1S/C29H37BrN4O4Si/c1-18-15-23-26(24(30)16-18)33(3)28(36)29(23)19(2)27(39(5,6)22-9-7-21(37-4)8-10-22)25(38-29)11-13-34-17-20(12-14-35)31-32-34/h7-10,15-17,19,25,27,35H,11-14H2,1-6H3/t19-,25+,27-,29+/m1/s1	613.618	JHFBKOXBENMWRE-LQTQAINMSA-N	C29H37BrN4O4Si	C[C@@H]1[C@H]([C@@H](O[C@]12C3=CC(=CC(=C3N(C2=O)C)Br)C)CCN4C=C(N=N4)CCO)[Si](C)(C)C5=CC=C(C=C5)OC				lincs	LSM-4720;	;formula	C29H37BrN4O4Si
chebi:102924				2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[oxo(pyridin-4-yl)methyl]amino]-2-oxanyl]acetic acid		C14H18N2O5	PLQUATFCVTZMJC-SDDRHHMPSA-N	294.304	InChI=1S/C14H18N2O5/c17-8-12-11(2-1-10(21-12)7-13(18)19)16-14(20)9-3-5-15-6-4-9/h3-6,10-12,17H,1-2,7-8H2,(H,16,20)(H,18,19)/t10-,11-,12+/m0/s1	C1C[C@@H]([C@H](O[C@@H]1CC(=O)O)CO)NC(=O)C2=CC=NC=C2				lincs	LSM-14270;	;formula	C14H18N2O5
chebi:106482				N-[(4R,7R,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C28H38FN3O4	499.618	UBWMIYXJQVYFAA-XMERXJNXSA-N	InChI=1S/C28H38FN3O4/c1-6-9-27(33)30-22-12-13-25-23(14-22)28(34)31(4)17-26(35-5)19(2)15-32(20(3)18-36-25)16-21-10-7-8-11-24(21)29/h7-8,10-14,19-20,26H,6,9,15-18H2,1-5H3,(H,30,33)/t19-,20-,26-/m1/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C		chebi:24995		lincs	LSM-17840;	;formula	C28H38FN3O4
chebi:17259		chebi:3262	chebi:20861	chebi:13260		CDP-3,6-dideoxy-D-mannose		533.31834	JHEDABDMLBOYRG-AFDCTPMMSA-N	C15H25N3O14P2	InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7+,8+,9-,11-,12-,13-,14?/m1/s1	C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@@H](O)C[C@@H]1O	CDP-tyvelose	cytidine 5'-[3-(3,6-dideoxy-D-arabino-hexopyranosyl) dihydrogen diphosphate]				formula	C15H25N3O14P2
chebi:102229				(2S,3S,3aR,9bR)-N-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		485.961	InChI=1S/C25H28ClN3O5/c26-19-5-2-1-4-16(19)12-27-24(32)23-18(14-30)17-13-28-20(6-3-7-21(28)31)22(17)29(23)25(33)15-8-10-34-11-9-15/h1-7,15,17-18,22-23,30H,8-14H2,(H,27,32)/t17-,18-,22+,23-/m0/s1	C1COCCC1C(=O)N2[C@@H]3[C@@H](CN4C3=CC=CC4=O)[C@@H]([C@H]2C(=O)NCC5=CC=CC=C5Cl)CO	C25H28ClN3O5	FUBLKTUGGJCEAF-JRSMBCBASA-N		chebi:22475		lincs	LSM-13585;	;formula	C25H28ClN3O5
chebi:90085				N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-Cer		beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]2O)O)CO)CO)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O)NC(C)=O	644.578	beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	C24H40N2O18R2		chebi:36508		pmid	15847605;	;formula	C24H40N2O18R2
chebi:38455				bisacylhydrazine insecticide		bisacylhydrazine insecticides	diacylhydrazine insecticides		chebi:35363		
chebi:110184				3-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one		InChI=1S/C19H20O5/c1-21-14-5-6-15-17(10-14)24-11-13(19(15)20)8-12-4-7-16(22-2)18(9-12)23-3/h4-7,9-10,13H,8,11H2,1-3H3	ZRSCGBGNKZDPOF-UHFFFAOYSA-N	C19H20O5	COC1=CC2=C(C=C1)C(=O)C(CO2)CC3=CC(=C(C=C3)OC)OC	328.360				lincs	LSM-21628;	;formula	C19H20O5
chebi:62295				beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-D-GlcpNAc		2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	C50H84N4O36	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	(GlcNAc)4 (Man)3	beta-N-acetyl-D-glucosamine-(1->2)-alpha-D-mannose-(1->3)-[beta-N-acetyl-D-glucosamine-(1->2)-alpha-D-mannose-(1->6)]-beta-D-mannose-(1->4)-beta-N-acetyl-D-glucosamine-(1->4)-N-acetyl-D-glucosamine	1317.20720	InChI=1S/C50H84N4O36/c1-12(61)51-23-34(72)39(20(9-59)79-44(23)77)86-47-26(54-15(4)64)35(73)40(21(10-60)84-47)87-48-38(76)41(88-50-43(37(75)30(68)19(8-58)83-50)90-46-25(53-14(3)63)33(71)28(66)17(6-56)81-46)31(69)22(85-48)11-78-49-42(36(74)29(67)18(7-57)82-49)89-45-24(52-13(2)62)32(70)27(65)16(5-55)80-45/h16-50,55-60,65-77H,5-11H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44?,45+,46+,47+,48+,49+,50-/m1/s1	N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	beta-N-acetyl-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[beta-N-acetyl-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-beta-N-acetyl-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	WYUKJASPBYYQRJ-LGLGTWNCSA-N	2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-D-glucopyranose	beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-GlcNAc-(1->4)-D-GlcNAc	beta-N-acetyl-D-glucosamine-(1-2)-alpha-D-mannose-(1-3)-[beta-N-acetyl-D-glucosamine-(1-2)-alpha-D-mannose-(1-6)]-beta-D-mannose-(1-4)-beta-N-acetyl-D-glucosamine-(1-4)-N-acetyl-D-glucosamine				kegg	G00388;	;pmid	12626421	11378411	12788923	11791722	2110822;	;formula	C50H84N4O36
chebi:113068				4-methyl-3-(4-morpholinylsulfonyl)benzoic acid [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] ester		482.511	InChI=1S/C23H22N4O6S/c1-15-6-7-16(12-21(15)34(30,31)27-8-10-32-11-9-27)23(29)33-14-20(28)17(13-24)22-25-18-4-2-3-5-19(18)26-22/h2-7,12,17H,8-11,14H2,1H3,(H,25,26)	ZOPPPGUCZLOTJV-UHFFFAOYSA-N	CC1=C(C=C(C=C1)C(=O)OCC(=O)C(C#N)C2=NC3=CC=CC=C3N2)S(=O)(=O)N4CCOCC4	C23H22N4O6S		chebi:36054		lincs	LSM-24478;	;formula	C23H22N4O6S
chebi:114837				4-methyl-N-[2-[6-methyl-3-(methylthio)-1,2,4-triazin-5-yl]ethenyl]aniline		272.370	BSKBIDKLFKEAEN-UHFFFAOYSA-N	CC1=CC=C(C=C1)NC=CC2=C(N=NC(=N2)SC)C	C14H16N4S	InChI=1S/C14H16N4S/c1-10-4-6-12(7-5-10)15-9-8-13-11(2)17-18-14(16-13)19-3/h4-9,15H,1-3H3		chebi:35683		lincs	LSM-26299;	;formula	C14H16N4S
chebi:74973				alpha-L-Rhap-(1->3)-[alpha-L-Rhap-(1->3)-beta-D-Glcp-(1->4)]-alpha-D-Glcp-(1->2)-alpha-D-GlcpO[CH2]5NH2		alpha-L-Rhap-(1->3)-beta-D-Glcp-(1->4)-[alpha-L-Rhap-(1->3)]-alpha-D-Glcp-(1->2)-alpha-D-GlcpO[CH2]5NH2	5-aminopentyl 6-deoxy-alpha-L-mannopyranosyl-(1->3)-[6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranoside	5-aminopentyl alpha-L-rhamnopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranoside	5-aminopentyl alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl-(1->4)-[alpha-L-rhamnosyl-(1->3)]-alpha-D-glucosyl-(1->2)-alpha-D-glucoside	C35H63NO24	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]4OCCCCCN)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	alpha-L-Rha-(1->3)-beta-D-Glc-(1->4)-[alpha-L-Rha-(1->3)]-alpha-D-Glc-(1->2)-alpha-D-GlcO[CH2]5NH2	alpha-L-Rha-(1->3)-[alpha-L-Rha-(1->3)-beta-D-Glc-(1->4)]-alpha-D-Glc-(1->2)-alpha-D-GlcO[CH2]5NH2	5-aminopentyl alpha-L-rhamnosyl-(1->3)-[alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl-(1->4)]-alpha-D-glucosyl-(1->2)-alpha-D-glucoside	881.86700	InChI=1S/C35H63NO24/c1-11-16(40)20(44)23(47)31(52-11)58-28-19(43)14(9-38)54-33(25(28)49)57-27-15(10-39)56-34(26(50)29(27)59-32-24(48)21(45)17(41)12(2)53-32)60-30-22(46)18(42)13(8-37)55-35(30)51-7-5-3-4-6-36/h11-35,37-50H,3-10,36H2,1-2H3/t11-,12-,13+,14+,15+,16-,17-,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28-,29+,30+,31-,32-,33-,34+,35-/m0/s1	PS-I	VMKYJNNYYJNBRB-YYUHOULWSA-N				patent	EP2554549	WO2013017254;	;pmid	27091615	23836132	21998885;	;formula	C35H63NO24;	;reaxys	21849463
chebi:101129				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(pyridin-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		CCNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2CC3=CC=NC=C3)O	MKIQWJGRPCGZSV-ZJPYXAASSA-N	C19H29N3O4	InChI=1S/C19H29N3O4/c1-2-21-19(24)9-16-3-4-17-18(26-16)13-25-12-15(23)11-22(17)10-14-5-7-20-8-6-14/h5-8,15-18,23H,2-4,9-13H2,1H3,(H,21,24)/t15-,16-,17+,18-/m1/s1	363.452		chebi:18000		lincs	LSM-12498;	;formula	C19H29N3O4
chebi:24424				gorgostane		InChI=1S/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3/t20-,21+,22?,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1	412.73388	[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@]([H])(CC[C@@]21[H])[C@H](C)[C@@]1([H])C[C@]1(C)[C@H](C)C(C)C	C30H52	gorgostane	HMDSENZCYXUARJ-YTJYYLLXSA-N				formula	C30H52;	;lipid_maps_instance	LMST01060000
chebi:61338				bacillithiol		UHNHELGKNQMNGF-AOQKXWSCSA-N	N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O	398.38600	(2S)-2-{[2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid	C13H22N2O10S	InChI=1S/C13H22N2O10S/c14-4(3-26)11(21)15-8-10(20)9(19)6(2-16)25-13(8)24-5(12(22)23)1-7(17)18/h4-6,8-10,13,16,19-20,26H,1-3,14H2,(H,15,21)(H,17,18)(H,22,23)/t4-,5-,6+,8+,9+,10+,13-/m0/s1	BSH	Cys-GlcN-mal		chebi:29256		wikipedia	Bacillithiol;	;pmid	23256780	20712413	24115506	22262099	23030527	24166956	19578333	20308541	21751306;	;formula	C13H22N2O10S;	;metacyc	CPD8J2-3
chebi:109957				LSM-21384		BFKPGMXAQGECHU-BSRJHKFKSA-N	InChI=1S/C25H32FN3O3/c1-5-8-19-11-21-24(27-12-19)32-23(17(2)13-29(25(21)31)18(3)16-30)15-28(4)14-20-9-6-7-10-22(20)26/h5-12,17-18,23,30H,13-16H2,1-4H3/t17-,18-,23-/m0/s1	C25H32FN3O3	441.539	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)CC3=CC=CC=C3F)C)[C@@H](C)CO				lincs	LSM-21384;	;formula	C25H32FN3O3
chebi:112680				5-cyano-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylic acid ethyl ester		222.265	CCOC(=O)C1=C(NC(=S)C(=C1)C#N)C	YMUNSRSFLNLDAF-UHFFFAOYSA-N	C10H10N2O2S	InChI=1S/C10H10N2O2S/c1-3-14-10(13)8-4-7(5-11)9(15)12-6(8)2/h4H,3H2,1-2H3,(H,12,15)		chebi:33859		lincs	LSM-24090;	;formula	C10H10N2O2S
chebi:83394				5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile		InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2	ZOCSXAVNDGMNBV-UHFFFAOYSA-N	Nc1c(c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F	437.14800	C12H4Cl2F6N4OS	5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile		chebi:23697	chebi:18379		lincs	LSM-1608;	;formula	C12H4Cl2F6N4OS
chebi:95666				3-(2,5-difluorophenyl)-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		SYMAGNSCDPNOSH-SEPYTNNBSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)NC3=C(C=CC(=C3)F)F)[C@H](C)CO	C26H30F2N4O5	516.538	InChI=1S/C26H30F2N4O5/c1-16-13-32(17(2)15-33)25(34)20-10-18(6-5-9-36-4)12-29-24(20)37-23(16)14-31(3)26(35)30-22-11-19(27)7-8-21(22)28/h7-8,10-12,16-17,23,33H,9,13-15H2,1-4H3,(H,30,35)/t16-,17-,23-/m1/s1				lincs	LSM-7045;	;formula	C26H30F2N4O5
chebi:104984				5-(3-anilinoprop-2-enylidene)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione		InChI=1S/C16H15N3O3/c1-2-11-19-15(21)13(14(20)18-16(19)22)9-6-10-17-12-7-4-3-5-8-12/h2-10,17H,1,11H2,(H,18,20,22)	QRTMCECGDOUPPM-UHFFFAOYSA-N	C16H15N3O3	C=CCN1C(=O)C(=CC=CNC2=CC=CC=C2)C(=O)NC1=O	297.309				lincs	LSM-16347;	;formula	C16H15N3O3
chebi:122784				N-[(5R,6S,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3	475.579	C25H37N3O6	GTQGGUJFCSCMSO-JKSBSHDWSA-N	InChI=1S/C25H37N3O6/c1-16-12-28(24(30)10-18-6-7-18)17(2)14-34-21-11-19(26-23(29)15-32-4)8-9-20(21)25(31)27(3)13-22(16)33-5/h8-9,11,16-18,22H,6-7,10,12-15H2,1-5H3,(H,26,29)/t16-,17+,22-/m0/s1		chebi:24995		lincs	LSM-34227;	;formula	C25H37N3O6
chebi:111070				N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		JFWSYQFTTWMPPF-KCOOYEKVSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C	InChI=1S/C27H42F3N3O5/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)38-20(3)8-6-7-13-37-24(18)16-32(4)5/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19+,20+,24-/m1/s1	C27H42F3N3O5	545.636		chebi:24995		lincs	LSM-22513;	;formula	C27H42F3N3O5
chebi:121914				4-[[(2-methyl-3-furanyl)-oxomethyl]amino]benzoic acid butyl ester		KCPZCWVTJBSBGN-UHFFFAOYSA-N	C17H19NO4	InChI=1S/C17H19NO4/c1-3-4-10-22-17(20)13-5-7-14(8-6-13)18-16(19)15-9-11-21-12(15)2/h5-9,11H,3-4,10H2,1-2H3,(H,18,19)	CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(OC=C2)C	301.338				lincs	LSM-33357;	;formula	C17H19NO4
chebi:103549				1-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		C33H49N5O6	InChI=1S/C33H49N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,39H,10-12,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24+,25+,30-/m1/s1	GBDHSNMZLIRBLK-UBRKHCEVSA-N	611.773	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3		chebi:24995		lincs	LSM-14893;	;formula	C33H49N5O6
chebi:24803				indole-3-acetic acids				chebi:24810		formula	
chebi:18308		chebi:8487	chebi:40714	chebi:19766	chebi:19768	chebi:35853		acrylic acid		Propenoic acid	2-Propenoic acid	ACRYLIC ACID	OC(=O)C=C	Vinylformic acid	Propenoate	ethylenecarboxylic acid	acroleic acid	72.06266	InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)	prop-2-enoic acid	NIXOWILDQLNWCW-UHFFFAOYSA-N	Acrylate	C3H4O2	Acrylic acid		chebi:79020		wikipedia	Acrylic_acid;	;pdbechem	AKR;	;kegg	C00511;	;formula	C3H4O2;	;lipid_maps_instance	LMFA01030193;	;beilstein	635743;	;metacyc	MY149879	MY148411;	;pmid	24650085	24673501;	;cas	79-10-7;	;hmdb	HMDB31647;	;gmelin	1817;	;drugbank	DB02579;	;reaxys	635743
chebi:122105				2,5-dimethyl-4-nitro-N-[4-(1-pyrazolylmethyl)phenyl]-3-pyrazolecarboxamide		CC1=NN(C(=C1[N+](=O)[O-])C(=O)NC2=CC=C(C=C2)CN3C=CC=N3)C	340.337	PAXQVWMFGBWZFG-UHFFFAOYSA-N	InChI=1S/C16H16N6O3/c1-11-14(22(24)25)15(20(2)19-11)16(23)18-13-6-4-12(5-7-13)10-21-9-3-8-17-21/h3-9H,10H2,1-2H3,(H,18,23)	C16H16N6O3				lincs	LSM-33548;	;formula	C16H16N6O3
chebi:89005				TG(18:1(11Z)/14:0/18:1(9Z))[iso6]		Tracylglycerol(18:1/14:0/18:1)	TAG(18:1w7/14:0/18:1w9)	831.344	TG(50:2)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\CCCCCCCC)=O	Triacylglycerol	Tracylglycerol(18:1n7/14:0/18:1n9)	TG(18:1w7/14:0/18:1w9)	InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h19,22,25,27,50H,4-18,20-21,23-24,26,28-49H2,1-3H3/b22-19-,27-25-/t50-/m1/s1	TG(18:1n7/14:0/18:1n9)	TG(18:1/14:0/18:1)	1-Vaccenoyl-2-myristoyl-3-oleoyl-glycerol	FYLBINGMERYUTQ-MSOJSNCQSA-N	(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propyl (11Z)-octadec-11-enoate	Tracylglycerol(18:1w7/14:0/18:1w9)	C53H98O6	TAG(50:2)	TAG(18:1/14:0/18:1)	TAG(18:1n7/14:0/18:1n9)	Triglyceride	Tracylglycerol(50:2)		chebi:17855		hmdb	HMDB10435;	;pmid	20671299;	;formula	C53H98O6
chebi:87320				ethyl 3,3,4-trimethylpentanoate		CCOC(=O)CC(C)(C)C(C)C	C10H20O2	3,3,4-trimethyl-pentanoic acid ethyl ester	ethyl 3,3,4-trimethylpentanoate	172.26460	InChI=1S/C10H20O2/c1-6-12-9(11)7-10(4,5)8(2)3/h8H,6-7H2,1-5H3	SVZSYBFQSHHBQJ-UHFFFAOYSA-N		chebi:33308		reaxys	4243035;	;formula	C10H20O2
chebi:119952				N-(1,3-benzodioxol-5-yl)-3-[(2-methyl-1-oxopropyl)amino]benzamide		CC(C)C(=O)NC1=CC=CC(=C1)C(=O)NC2=CC3=C(C=C2)OCO3	C18H18N2O4	326.347	InChI=1S/C18H18N2O4/c1-11(2)17(21)19-13-5-3-4-12(8-13)18(22)20-14-6-7-15-16(9-14)24-10-23-15/h3-9,11H,10H2,1-2H3,(H,19,21)(H,20,22)	CHSPYYSZHDKNRC-UHFFFAOYSA-N		chebi:48470		lincs	LSM-31395;	;formula	C18H18N2O4
chebi:112625				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3CC3)[C@H](C)CO	C20H33N5O4	InChI=1S/C20H33N5O4/c1-14-10-24(15(2)12-26)19(27)5-4-8-25-17(9-21-22-25)13-29-18(14)11-23(3)20(28)16-6-7-16/h9,14-16,18,26H,4-8,10-13H2,1-3H3/t14-,15-,18-/m1/s1	407.508	WXHQIOUFBAEATF-IIDMSEBBSA-N		chebi:24995		lincs	LSM-24035;	;formula	C20H33N5O4
chebi:94798				(7R,9S)-9-acetyl-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione		527.521	InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16+,17-,22+,27-/m0/s1	STQGQHZAVUOBTE-INJOJONLSA-N	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O	C27H29NO10				lincs	LSM-5967;	;formula	C27H29NO10
chebi:64091				1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine dihydrochloride		NQWRSILGEXNJIT-UHFFFAOYSA-N	InChI=1S/C28H34N2O.2ClH/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27;;/h1-9,11-12,14-17,28H,10,13,18-24H2;2*1H	GBR 12935 dihydrochloride	C28H36Cl2N2O	1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine dihydrochloride	487.50400	1-[2-(diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazinediium dichloride	Cl.Cl.C(CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1				patent	US4202896;	;reaxys	5689635;	;formula	C28H36Cl2N2O;	;pmid	11230993	10082215	9874096	17141211	9286626	18216287
chebi:10525				dTDP-beta-L-mycarose		C17H28N2O14P2	WILFWCJMOXHLEQ-ORWDRJNOSA-N	C[C@@H]1O[C@@H](C[C@@](C)(O)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	dTDP-L-mycarose	InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/t9-,10-,11+,12+,13+,14-,17+/m0/s1	dTDP-2,6-dideoxy-3-C-methyl-beta-L-ribo-hexose	dTDP-beta-L-mycarose	546.35670	thymidine 5'-[3-(2,6-dideoxy-3-C-methyl-beta-L-ribo-hexopyranosyl) dihydrogen diphosphate]				metacyc	CPD-13967;	;kegg	C11916;	;reaxys	10623922;	;formula	C17H28N2O14P2;	;pmid	9563840	11129052	11180386
chebi:110356				2-[(1R,3R,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C22H23FN2O6	InChI=1S/C22H23FN2O6/c1-29-20(27)10-13-9-15-14-8-12(6-7-18(14)31-21(15)19(11-26)30-13)24-22(28)25-17-5-3-2-4-16(17)23/h2-8,13,15,19,21,26H,9-11H2,1H3,(H2,24,25,28)/t13-,15+,19-,21-/m1/s1	COC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4F	YVFPRJXGACQPOR-DIZIXXEVSA-N	430.427				lincs	LSM-21805;	;formula	C22H23FN2O6
chebi:35921				disulfanediol		OSSO	98.14668	HOSSOH	H2O2S2	JARODAOQOSWMRF-UHFFFAOYSA-N	disulfanediol	InChI=1S/H2O2S2/c1-3-4-2/h1-2H	dihydroxidodisulfur				gmelin	164020;	;formula	H2O2S2
chebi:97308				N-[(2S,4aR,12aR)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-methoxybenzamide		InChI=1S/C28H33N3O6/c1-31-23-11-10-21(14-26(32)29-15-17-3-4-17)37-25(23)16-36-24-12-7-19(13-22(24)28(31)34)30-27(33)18-5-8-20(35-2)9-6-18/h5-9,12-13,17,21,23,25H,3-4,10-11,14-16H2,1-2H3,(H,29,32)(H,30,33)/t21-,23+,25-/m0/s1	C28H33N3O6	IGRBOWQNYYEHHT-PWWKTKHKSA-N	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)OC)CC(=O)NCC5CC5	507.579		chebi:22702		lincs	LSM-8687;	;formula	C28H33N3O6
chebi:38714				3-carboxy-2-sulfidopropanoate		C4H4O4S	InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-2	148.13816	OC(=O)CC([S-])C([O-])=O	3-carboxy-2-sulfidopropanoate	NJRXVEJTAYWCQJ-UHFFFAOYSA-L		chebi:38710		gmelin	602203;	;formula	C4H4O4S
chebi:31398		chebi:566263	chebi:489955		ciclopirox olamine		InChI=1S/C12H16NO2.C2H7NO/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;3-1-2-4/h7-8,10H,2-6H2,1H3;4H,1-3H2/q-1;/p+1	C14H24N2O3	[NH3+]CCO.Cc1cc(C2CCCCC2)n([O-])c(=O)c1	ciclopirox ethanolamine salt	268.35200	2-hydroxyethanaminium 6-cyclohexyl-4-methyl-2-oxopyridin-1(2H)-olate	HKUKJIQHPXYJTP-UHFFFAOYSA-O		chebi:87130		beilstein	6494273;	;kegg	D01364;	;formula	268.35200	C14H24N2O3;	;cas	41621-49-2;	;drugbank	DB01188;	;pmid	17540482	17346860
chebi:127873				3-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C)[C@@H](C)CO	C23H29N3O4S	InChI=1S/C23H29N3O4S/c1-16-13-26(17(2)15-27)31(28,29)23-9-8-20(19-7-5-6-18(10-19)12-24)11-21(23)30-22(16)14-25(3)4/h5-11,16-17,22,27H,13-15H2,1-4H3/t16-,17-,22+/m0/s1	LWEPDIWGKODBDO-PNLZDCPESA-N	443.561		chebi:18379		lincs	LSM-39429;	;formula	C23H29N3O4S
chebi:81208				multiflorin B		kaempferol-3-O-alpha-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranoside	InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3/t9-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranoside	594.51810	C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C27H30O15	ZCSDEGFPWXFQLB-WRHRXROUSA-N				cas	52657-01-9;	;kegg	C17600;	;reaxys	8465229;	;formula	C27H30O15;	;pmid	24024688	23018923	20100622
chebi:127596				1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		PFQWGWQENUDDJX-VKIDHGPPSA-N	568.687	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO	InChI=1S/C29H36N4O6S/c1-19-16-33(20(2)18-34)28(35)15-22-14-23(31-40(4,37)38)12-13-26(22)39-27(19)17-32(3)29(36)30-25-11-7-9-21-8-5-6-10-24(21)25/h5-14,19-20,27,31,34H,15-18H2,1-4H3,(H,30,36)/t19-,20+,27-/m0/s1	C29H36N4O6S				lincs	LSM-39153;	;formula	C29H36N4O6S
chebi:113324				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		InChI=1S/C23H35N5O5S/c1-17-7-9-21(10-8-17)34(31,32)26(4)14-22-18(2)12-28(19(3)15-29)23(30)6-5-11-27-13-20(16-33-22)24-25-27/h7-10,13,18-19,22,29H,5-6,11-12,14-16H2,1-4H3/t18-,19+,22-/m0/s1	DGDOMSZWPVXBGZ-JQVVWYNYSA-N	C23H35N5O5S	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)N=N2)[C@H](C)CO	493.621		chebi:24995		lincs	LSM-24735;	;formula	C23H35N5O5S
chebi:89150				PI(20:2(11Z,14Z)/16:0)		863.108	PI(20:2w6/16:0)	PIno(20:2w6/16:0)	1-Eicosadienoyl-2-palmitoyl-sn-glycero-3-phosphoinositol	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O	C45H83O13P	Phosphatidylinositol(20:2w6/16:0)	1-(11Z,14Z-Eicosadienoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(20:2n6/16:0)	UBIJOILSMSXSSU-UWKRNJIGSA-N	PI(36:2)	PI(20:2n6/16:0)	Phosphatidylinositol(36:2)	PI(20:2/16:0)	InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,37,40-45,48-52H,3-10,12,14-16,19-36H2,1-2H3,(H,53,54)/b13-11-,18-17-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	Phosphatidylinositol(20:2/16:0)	PIno(20:2/16:0)	PIno(20:2n6/16:0)	[(2R)-2-(hexadecanoyloxy)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(36:2)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09875;	;metacyc	Phosphatidylinositols;	;formula	C45H83O13P;	;pmid	20671299
chebi:7329				N-nitroso-1,3-thiazolidine		InChI=1S/C3H6N2OS/c6-4-5-1-2-7-3-5/h1-3H2	PROHBUGJUQHONA-UHFFFAOYSA-N	118.159	N-Nitrosothiazolidine	C3H6N2OS	N-Nitroso-1,3-thiazolidine	O=NN1CCSC1		chebi:35803		cas	73870-33-4;	;kegg	C11119;	;formula	C3H6N2OS
chebi:31294				Bisoxatin acetate		Bisoxatin acetate	C24H19NO6				cas	14008-48-1;	;kegg	D01191;	;formula	C24H19NO6
chebi:82472				HC Blue No. 2		MIWUTEVJIISHCP-UHFFFAOYSA-N	285.29640	C12H19N3O5	OCCNc1ccc(cc1[N+]([O-])=O)N(CCO)CCO	2,2'-[[4-[(2-Hydroxyethyl)amino]-3-nitrophenyl]imino]bis-ethanol	InChI=1S/C12H19N3O5/c16-6-3-13-11-2-1-10(9-12(11)15(19)20)14(4-7-17)5-8-18/h1-2,9,13,16-18H,3-8H2				cas	33229-34-4;	;kegg	C19429;	;formula	C12H19N3O5
chebi:124059				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	OAUQJKHBLAZZLB-ASHZAFPQSA-N	C30H33F3N4O4	570.604	InChI=1S/C30H33F3N4O4/c1-19-15-37(20(2)18-38)29(40)25-14-24(35-28(39)22-10-12-34-13-11-22)8-9-26(25)41-27(19)17-36(3)16-21-4-6-23(7-5-21)30(31,32)33/h4-14,19-20,27,38H,15-18H2,1-3H3,(H,35,39)/t19-,20+,27+/m0/s1				lincs	LSM-35501;	;formula	C30H33F3N4O4
chebi:126283				[(3aR,4R,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-4-ylmethanone		GRKBDKSSJUREEH-WTIAFYNJSA-N	C1CN([C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC=CC=C4)CO)C(=O)C5=CC=NC=C5	C24H23N3O2	385.459	InChI=1S/C24H23N3O2/c28-15-22-19-10-13-27(24(29)17-8-11-25-12-9-17)23(19)20-14-18(6-7-21(20)26-22)16-4-2-1-3-5-16/h1-9,11-12,14,19,22-23,26,28H,10,13,15H2/t19-,22+,23-/m1/s1				lincs	LSM-37849;	;formula	C24H23N3O2
chebi:9259				Steganacin		XJTXBUKLGQCZHC-XFQAVAEZSA-N	COc1cc2C[C@@H]3[C@H](COC3=O)[C@@H](OC(C)=O)c3cc4OCOc4cc3-c2c(OC)c1OC	C24H24O9	456.443	InChI=1S/C24H24O9/c1-11(25)33-21-14-8-18-17(31-10-32-18)7-13(14)20-12(5-15-16(21)9-30-24(15)26)6-19(27-2)22(28-3)23(20)29-4/h6-8,15-16,21H,5,9-10H2,1-4H3/t15-,16+,21+/m1/s1	Steganacin	(-)-Steganacin		chebi:25000		cas	41451-68-7;	;kegg	C10886;	;knapsack	C00000612;	;formula	C24H24O9
chebi:87478				methyl blue(2-)		RFKJHQXSLBUONF-UHFFFAOYSA-L	InChI=1S/C37H29N3O9S3/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49)/p-2	753.82100	C37H27N3O9S3	[O-]S(=O)(=O)c1ccc(Nc2ccc(cc2)C(=C2C=CC(C=C2)=[NH+]c2ccc(cc2)S([O-])(=O)=O)c2ccc(Nc3ccc(cc3)S([O-])(=O)=O)cc2)cc1	4,4'-{({4-[(4-sulfonatophenyl)iminio]cyclohexa-2,5-dien-1-ylidene}methylene)bis[(4,1-phenylene)azanediyl]}di(benzene-1-sulfonate)		chebi:33554		reaxys	13789956;	;formula	C37H27N3O9S3
chebi:70204				2''-O-rhamnosylscoparin		UBWXCUKKZPNFTJ-VVVHOGNVSA-N	C28H32O15	InChI=1S/C28H32O15/c1-9-20(34)22(36)24(38)28(40-9)43-27-23(37)21(35)17(8-29)42-26(27)19-13(32)6-12(31)18-14(33)7-15(41-25(18)19)10-3-4-11(30)16(5-10)39-2/h3-7,9,17,20-24,26-32,34-38H,8H2,1-2H3/t9-,17+,20-,21+,22+,23-,24+,26-,27+,28-/m0/s1	(1S)-1,5-anhydro-2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol	608.54470	COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c2o1		chebi:25401		pmid	21080643;	;formula	C28H32O15
chebi:37318				2-oxopent-4-enoic acid		114.09934	NOXRYJAWRSNUJD-UHFFFAOYSA-N	2-oxo-4-pentenoic acid	C5H6O3	OC(=O)C(=O)CC=C	2-oxopent-4-enoic acid	2-keto-4-pentenoic acid	InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)		chebi:35910		beilstein	1851398;	;cas	20406-62-6;	;formula	C5H6O3
chebi:43501				4-(\{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl\}methyl)-1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-N-hydroxypiperidine-4-carboxamide		C22H27N3O8S2	4-({[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}methyl)-1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-N-hydroxypiperidine-4-carboxamide	4-({[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}METHYL)-1-[(3,5-DIMETHYLISOXAZOL-4-YL)SULFONYL]-N-HYDROXYPIPERIDINE-4-CARBOXAMIDE	525.59720		chebi:24650	chebi:73477		pdbechem	KGY;	;formula	C22H27N3O8S2
chebi:131600				dipymetitrone		FPKXBFWMIYHCID-UHFFFAOYSA-N	InChI=1S/C10H6N2O4S2/c1-11-7(13)3-4(8(11)14)18-6-5(17-3)9(15)12(2)10(6)16/h1-2H3	282.298	S1C2=C(SC3=C1C(N(C3=O)C)=O)C(N(C2=O)C)=O	C10H6N2O4S2	2,6-dimethyl-1H,5H-[1,4]dithiino[2,3-c:5,6-c']dipyrrole-1,3,5,7(2H,6H)-tetrone		chebi:87195		pesticides	dipymetitrone;	;reaxys	1085578;	;formula	C10H6N2O4S2
chebi:123756				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3,5-dimethyl-4-isoxazolesulfonamide		624.674	LUQPACJRHODOLX-DFXHWTJYSA-N	C29H35F3N4O6S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	InChI=1S/C29H35F3N4O6S/c1-17-13-36(18(2)16-37)28(38)24-12-23(34-43(39,40)27-19(3)33-42-20(27)4)10-11-25(24)41-26(17)15-35(5)14-21-6-8-22(9-7-21)29(30,31)32/h6-12,17-18,26,34,37H,13-16H2,1-5H3/t17-,18+,26-/m0/s1		chebi:35358		lincs	LSM-35198;	;formula	C29H35F3N4O6S
chebi:115218				5-carboxymethylaminomethyl-2-thiouridine 5'-monophosphate		427.326	C12H18N3O10PS	InChI=1S/C12H18N3O10PS/c16-7(17)2-13-1-5-3-15(12(27)14-10(5)20)11-9(19)8(18)6(25-11)4-24-26(21,22)23/h3,6,8-9,11,13,18-19H,1-2,4H2,(H,16,17)(H,14,20,27)(H2,21,22,23)/t6-,8-,9-,11-/m1/s1	N-{[4-oxo-1-(5-O-phosphono-beta-D-ribofuranosyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl]methyl}glycine	5-carboxymethylaminomethyl-2-thiouridine 5'-phosphate	AMPUNKYTTFDUHI-PNHWDRBUSA-N	cmnm(5)s(2)UMP	N1(C(NC(=O)C(=C1)CNCC(=O)O)=S)[C@@H]2O[C@H](COP(O)(=O)O)[C@H]([C@H]2O)O		chebi:39457		pmid	22817898;	;formula	C12H18N3O10PS
chebi:111778				1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		InChI=1S/C27H38N4O4/c1-18(2)28-27(34)29-23-13-9-12-22-25(23)35-24(16-30(5)15-21-10-7-6-8-11-21)19(3)14-31(26(22)33)20(4)17-32/h6-13,18-20,24,32H,14-17H2,1-5H3,(H2,28,29,34)/t19-,20+,24-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC=CC=C3)[C@H](C)CO	C27H38N4O4	482.616	NCIZYGIVVKAPIW-ROKPMTFOSA-N				lincs	LSM-23191;	;formula	C27H38N4O4
chebi:2746				Anopterine		C31H43NO7	PISLVTVZMHAKFK-AXLYXMLPSA-N	541.677	InChI=1S/C31H43NO7/c1-8-15(3)26(35)38-22-20-17(5)10-29-13-19(34)31(37)28(6)11-18(33)12-30(31,25(21(20)29)32(7)14-28)24(29)23(22)39-27(36)16(4)9-2/h8-9,18-25,33-34,37H,5,10-14H2,1-4,6-7H3/b15-8+,16-9+/t18-,19-,20?,21?,22+,23+,24+,25?,28-,29-,30-,31-/m0/s1	C\\C=C(/C)C(=O)O[C@@H]1[C@H]2C3C4N(C)C[C@]5(C)C[C@H](O)C[C@]44[C@H]([C@@H]1OC(=O)C(\\C)=C\\C)[C@@]3(CC2=C)C[C@H](O)[C@]54O	Anopterine		chebi:35748		cas	38826-62-9;	;kegg	C08658;	;knapsack	C00001614;	;formula	C31H43NO7
chebi:81115				methylophiopogonone A		C19H16O6	Cc1c(O)c(C)c2occ(Cc3ccc4OCOc4c3)c(=O)c2c1O	AUTZLTCWRDPAPV-UHFFFAOYSA-N	3-[(2H-1,3-benzodioxol-5-yl)methyl]-5,7-dihydroxy-6,8-dimethyl-4H-1-benzopyran-4-one	340.32670	InChI=1S/C19H16O6/c1-9-16(20)10(2)19-15(17(9)21)18(22)12(7-23-19)5-11-3-4-13-14(6-11)25-8-24-13/h3-4,6-7,20-21H,5,8H2,1-2H3				kegg	C17473;	;cba	489327;	;formula	C19H16O6;	;reaxys	5769897
chebi:110230				N-[(1S,3R,4aR,9aS)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C26H29FN2O5/c27-17-3-1-2-16(8-17)13-28-24(31)12-19-11-21-20-10-18(29-25(32)9-15-4-5-15)6-7-22(20)34-26(21)23(14-30)33-19/h1-3,6-8,10,15,19,21,23,26,30H,4-5,9,11-14H2,(H,28,31)(H,29,32)/t19-,21-,23+,26+/m1/s1	468.518	XOEUNFVLCGVFNC-BCHMZHATSA-N	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC(=CC=C5)F	C26H29FN2O5				lincs	LSM-21679;	;formula	C26H29FN2O5
chebi:16912		chebi:7834	chebi:14715		trans-1,2-dithiane-4,5-diol		Oxidized dithiothreitol	C4H8O2S2	rel-(4R,5R)-1,2-dithiane-4,5-diol	trans-4,5-dihydroxy-1,2-dithiane	trans-1,2-dithiane-4,5-diol		chebi:35489		beilstein	4125743;	;cas	14193-38-5	51621-02-4;	;kegg	C01119;	;formula	C4H8O2S2
chebi:70741				(2E,4Z)-8-hydroxydeca-2,4-dienoic acid		C10H16O3	InChI=1S/C10H16O3/c1-2-9(11)7-5-3-4-6-8-10(12)13/h3-4,6,8-9,11H,2,5,7H2,1H3,(H,12,13)/b4-3-,8-6+	CZLRNRCUFGYQIA-OONGGIDMSA-N	(2E,4Z)-8-hydroxydeca-2,4-dienoic acid	184.23220	CCC(O)CC\\C=C/C=C/C(O)=O		chebi:26208	chebi:59202	chebi:24654	chebi:59554	chebi:79020		formula	C10H16O3
chebi:93451				N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-2-thiophenesulfonamide		C19H13F6NO3S2	C1=CC=C(C=C1)C2=CC=C(S2)S(=O)(=O)NC3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O	481.435	MDXUWFKMSSUAKD-UHFFFAOYSA-N	InChI=1S/C19H13F6NO3S2/c20-18(21,22)17(27,19(23,24)25)13-6-8-14(9-7-13)26-31(28,29)16-11-10-15(30-16)12-4-2-1-3-5-12/h1-11,26-27H		chebi:35358		lincs	LSM-3860;	;formula	C19H13F6NO3S2
chebi:119177				LSM-30626		QLSXNEUKVNJNBQ-IEOSBIPESA-N	InChI=1S/C31H36N2O5/c1-21-16-33(22(2)19-34)30(35)28-11-7-6-10-27(28)26-9-5-4-8-25(26)20-38-29(21)18-32(3)17-23-12-14-24(15-13-23)31(36)37/h4-15,21-22,29,34H,16-20H2,1-3H3,(H,36,37)/t21-,22-,29-/m1/s1	516.629	C31H36N2O5	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO		chebi:22723		lincs	LSM-30626;	;formula	C31H36N2O5
chebi:107997				6-ethoxy-3-[[[1-(2-methylbutan-2-yl)-5-tetrazolyl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one		InChI=1S/C24H30N6O2S/c1-5-24(3,4)30-22(26-27-28-30)16-29(15-20-8-7-11-33-20)14-18-12-17-13-19(32-6-2)9-10-21(17)25-23(18)31/h7-13H,5-6,14-16H2,1-4H3,(H,25,31)	CCC(C)(C)N1C(=NN=N1)CN(CC2=CC=CS2)CC3=CC4=C(C=CC(=C4)OCC)NC3=O	NXHUITDSVPREHK-UHFFFAOYSA-N	466.601	C24H30N6O2S				lincs	LSM-19374;	;formula	C24H30N6O2S
chebi:120519				2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]thio]-N-[(2-furanylmethylamino)-oxomethyl]acetamide		C17H16F2N6O4S	InChI=1S/C17H16F2N6O4S/c18-15(19)29-11-5-3-10(4-6-11)14-23-24-17(25(14)20)30-9-13(26)22-16(27)21-8-12-2-1-7-28-12/h1-7,15H,8-9,20H2,(H2,21,22,26,27)	438.410	RWXZKHSBCIAOEJ-UHFFFAOYSA-N	C1=COC(=C1)CNC(=O)NC(=O)CSC2=NN=C(N2N)C3=CC=C(C=C3)OC(F)F				lincs	LSM-31962;	;formula	C17H16F2N6O4S
chebi:17050		chebi:24345	chebi:1659	chebi:40016	chebi:11882		3-phosphoglyceric acid		Glyceric acid 3-phosphate	C3H7O7P	3-(dihydrogen phosphate)Glyceric acid	2-hydroxy-3-(phosphonooxy)propanoic acid	DL-Glycerate 3-phosphate	OC(COP(O)(O)=O)C(O)=O	186.05724	InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)	3-phosphoglyceric acid	glycerate 3-phosphates	Glycerate 3-phosphate	OSJPPGNTCRNQQC-UHFFFAOYSA-N	3-Phosphoglycerate	3-(dihydrogen phosphate)Glycerate		chebi:63455	chebi:25405		wikipedia	3-Phosphoglyceric_acid;	;kegg	C00597;	;chemspider	704;	;formula	C3H7O7P;	;drugbank	DB04510;	;cas	820-11-1;	;hmdb	HMDB00807;	;reaxys	1726829;	;knapsack	C00007286;	;pmid	17439666	22735334
chebi:29751		chebi:26489	chebi:15000		(-)-quinate		1L-1(OH),3,4/5-Tetrahydroxycyclohexanecarboxylate	C7H11O6	191.15864	AAWZDTNXLSGCEK-WYWMIBKRSA-M	L-quinate	InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,5-,7+/m1/s1	O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C([O-])=O	Quinate	(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylate	(-)-quinate		chebi:26490		kegg	C00296;	;reaxys	5029142;	;formula	C7H11O6
chebi:109400				3-[(5-chloro-2-pyridinyl)amino]-2-(2-pyridinyl)-3H-isoindol-1-one		UKEQQUYLXANNTR-UHFFFAOYSA-N	InChI=1S/C18H13ClN4O/c19-12-8-9-15(21-11-12)22-17-13-5-1-2-6-14(13)18(24)23(17)16-7-3-4-10-20-16/h1-11,17H,(H,21,22)	C18H13ClN4O	336.776	C1=CC=C2C(=C1)C(N(C2=O)C3=CC=CC=N3)NC4=NC=C(C=C4)Cl				lincs	LSM-20798;	;formula	C18H13ClN4O
chebi:68318				galanthamine Trifluoroacetic acid		InChI=1S/C17H21NO3.C2HF3O2/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17;3-2(4,5)1(6)7/h3-6,12,14,19H,7-10H2,1-2H3;(H,6,7)/t12-,14-,17-;/m0./s1	(4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-methyl-6H-benzofuro(3a,3,2-ef)(2)benzazepin-6-ol Trifluoroacetic acid	Nivaline Trifluoroacetic acid	Lycoremine Trifluoroacetic acid	C19H22F3NO5	OC(=O)C(F)(F)F.[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)Cc3ccc(OC)c(O2)c13	401.37690	OKIJTRLQTCZBFU-XPSHAMGMSA-N				cas	357-70-0;	;pmid	21314165;	;formula	C19H22F3NO5
chebi:121591				(5-ethyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazine		242.280	CCN1C2=C(C=C(C=C2)C)C3=C1N=C(N=N3)NN	C12H14N6	UHLRVAPPLDUSOD-UHFFFAOYSA-N	InChI=1S/C12H14N6/c1-3-18-9-5-4-7(2)6-8(9)10-11(18)14-12(15-13)17-16-10/h4-6H,3,13H2,1-2H3,(H,14,15,17)				lincs	LSM-33034;	;formula	C12H14N6
chebi:96608				1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[4-(4-methyl-1-piperazinyl)phenyl]urea		C28H44N8O4	InChI=1S/C28H44N8O4/c1-21-17-35(22(2)19-37)27(38)6-5-11-36-25(16-29-31-36)20-40-26(21)18-33(4)28(39)30-23-7-9-24(10-8-23)34-14-12-32(3)13-15-34/h7-10,16,21-22,26,37H,5-6,11-15,17-20H2,1-4H3,(H,30,39)/t21-,22+,26+/m1/s1	LMWGPKORGYIWNW-UFPGJGBJSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCN(CC4)C)[C@@H](C)CO	556.701		chebi:24995		lincs	LSM-7987;	;formula	C28H44N8O4
chebi:85201				N-icosenoylphytosphingosine		N-eicosenoylphytosphingosine	C38H74NO4	PHCer C20:1	N-(eicosenoyl)-4-hydroxysphinganine	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O	608.9985	Cer(t18:0/20:1)		chebi:31998		formula	C38H74NO4
chebi:77303				1-(Z)-alk-1-enyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-O-(Z)-alk-1-enyl-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion	C23H45NO7PR	1-O-(1Z)-alkenyl-2-hexadecanoyl-sn-phosphatidylethanolamine zwitterion	1-O-(1Z)-alkenyl-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion	CCCCCCCCCCCCCCCC(=O)O[C@H](CO\\C=C/[*])COP([O-])(=O)OCC[NH3+]	1-O-(1Z)-alkenyl-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine		chebi:75257	chebi:77290		formula	C23H45NO7PR
chebi:70492				(-)-Alstolucine A, (rel)-		C23H28N2O5	InChI=1S/C23H28N2O5/c1-4-29-22(27)30-13(2)15-12-25-10-9-23-16-7-5-6-8-17(16)24-20(23)19(21(26)28-3)14(15)11-18(23)25/h5-8,13-15,18,24H,4,9-12H2,1-3H3/t13-,14+,15-,18+,23-/m1/s1	[H][C@@]1(CN2CC[C@@]34C(Nc5ccccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])[C@@H](C)OC(=O)OCC	412.47880	BPXHFWZHURFHEN-KBHVJUHDSA-N		chebi:25248		pmid	21043460;	;formula	C23H28N2O5
chebi:114540				2-[[2-[(1-cyclohexyl-5-tetrazolyl)thio]-1-oxoethyl]amino]benzoic acid methyl ester		C17H21N5O3S	COC(=O)C1=CC=CC=C1NC(=O)CSC2=NN=NN2C3CCCCC3	InChI=1S/C17H21N5O3S/c1-25-16(24)13-9-5-6-10-14(13)18-15(23)11-26-17-19-20-21-22(17)12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,18,23)	375.447	CJHKMXYUYCYVEF-UHFFFAOYSA-N		chebi:48470		lincs	LSM-26001;	;formula	C17H21N5O3S
chebi:102912				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		546.569	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	InChI=1S/C30H30N2O8/c1-36-23-5-3-2-4-18(23)14-31-28(34)13-20-12-22-21-11-19(7-9-24(21)40-29(22)27(15-33)39-20)32-30(35)17-6-8-25-26(10-17)38-16-37-25/h2-11,20,22,27,29,33H,12-16H2,1H3,(H,31,34)(H,32,35)/t20-,22+,27+,29-/m0/s1	C30H30N2O8	IQCMSFSSZNINGU-MFJYUDLCSA-N				lincs	LSM-14258;	;formula	C30H30N2O8
chebi:66934				cyanoamino acid anion				chebi:37022		formula	
chebi:68157				(+)-(7'S,8S,8'S)-3',4,4'-trihydroxy-5,5'-dimethoxy-2,7'-cyclolignan		JXDLWXZAEIQIQO-ADWYPQAOSA-N	COc1cc2C[C@H](C)[C@H](C)[C@@H](c3cc(O)c(O)c(OC)c3)c2cc1O	C20H24O5	InChI=1S/C20H24O5/c1-10-5-12-7-17(24-3)15(21)9-14(12)19(11(10)2)13-6-16(22)20(23)18(8-13)25-4/h6-11,19,21-23H,5H2,1-4H3/t10-,11-,19-/m0/s1	344.40160	5-[(1S,2S,3S)-7-hydroxy-6-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybenzene-1,2-diol		chebi:25235		reaxys	21646979;	;formula	C20H24O5;	;pmid	21627109
chebi:94226				1-[1-naphthalenyl(oxo)methyl]-3-indolecarboxylic acid methyl ester		COC(=O)C1=CN(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43	329.349	DGRCNIMEGXTULN-UHFFFAOYSA-N	InChI=1S/C21H15NO3/c1-25-21(24)18-13-22(19-12-5-4-10-16(18)19)20(23)17-11-6-8-14-7-2-3-9-15(14)17/h2-13H,1H3	C21H15NO3		chebi:46921		lincs	LSM-4849;	;formula	C21H15NO3
chebi:43312				N-methyl-L-isoleucine		InChI=1S/C7H15NO2/c1-4-5(2)6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t5-,6-/m0/s1	KSPIYJQBLVDRRI-WDSKDSINSA-N	C7H15NO2	CC[C@H](C)[C@H](NC)C(O)=O	145.19950	MeIle	N-methyl-L-isoleucine	(2S,3S)-3-methyl-2-methylaminopentanoic acid		chebi:64350	chebi:21752		pdbechem	IML;	;pmid	4857522	4105467	14336171;	;formula	C7H15NO2;	;reaxys	1722062
chebi:111152				1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		DSXVWRRZDLHRDJ-PHSVBEEISA-N	576.728	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CNC	C33H44N4O5	InChI=1S/C33H44N4O5/c1-22-20-37(23(2)21-38)32(39)28-18-26(35-33(40)36-29-14-9-12-25-11-5-6-13-27(25)29)15-16-30(28)42-24(3)10-7-8-17-41-31(22)19-34-4/h5-6,9,11-16,18,22-24,31,34,38H,7-8,10,17,19-21H2,1-4H3,(H2,35,36,40)/t22-,23+,24-,31+/m0/s1		chebi:24995		lincs	LSM-22595;	;formula	C33H44N4O5
chebi:76449				(6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA		InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1	(6Z,9Z,12Z,15Z,18Z)-3-ketotetracosapentaenoyl-CoA	C45H70N7O18P3S	(6Z,9Z,12Z,15Z,18Z)-3-ketotetracosapentaenoyl-coenzyme A	UIAGUJIMVQPSDP-QOJZHLSOSA-N	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-coenzyme A	1122.06000	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosa-6,9,12,15,18-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}		chebi:61910	chebi:51006	chebi:15489		formula	C45H70N7O18P3S
chebi:107338				6-[(2-fluorophenyl)methyl]-5-methyl-N-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide		InChI=1S/C20H23FN4O2/c1-12(2)8-9-22-19(26)16-11-23-25-18(16)24-13(3)15(20(25)27)10-14-6-4-5-7-17(14)21/h4-7,11-12,23H,8-10H2,1-3H3,(H,22,26)	CC1=C(C(=O)N2C(=N1)C(=CN2)C(=O)NCCC(C)C)CC3=CC=CC=C3F	GODAWFBSXWZMCH-UHFFFAOYSA-N	370.421	C20H23FN4O2				lincs	LSM-18692;	;formula	C20H23FN4O2
chebi:30629				diethylenetriamine		103.16624	RPNUMPOLZDHAAY-UHFFFAOYSA-N	dien	C4H13N3	NCCNCCN	InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2	N-(2-aminoethyl)ethane-1,2-diamine	diethylenetriamine				cas	111-40-0;	;beilstein	605314;	;gmelin	2392;	;formula	C4H13N3
chebi:84202				12-hydroxyoctadecanoyl-CoA(4-)		12-hydroxyoctadecanoyl-CoA	12-hydroxystearoyl-coenzyme A(4-)	12-hydroxystearoyl-CoA(4-)	InChI=1S/C39H70N7O18P3S/c1-4-5-6-13-16-27(47)17-14-11-9-7-8-10-12-15-18-30(49)68-22-21-41-29(48)19-20-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t27?,28-,32-,33-,34+,38-/m1/s1	C39H66N7O18P3S	1045.96600	12-hydroxyoctadecanoyl-coenzyme A(4-)	CCCCCCC(O)CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	MPIAMAMOXFUBTE-FWBOWLIOSA-J		chebi:83139		pmid	15984864;	;formula	C39H66N7O18P3S
chebi:37581		chebi:13194	chebi:22971	chebi:18937	chebi:541		gamma-lactone		gamma-lactona	a 1,4-lactone	1,4-Lactone	gamma-lactones	gamma-lactonas	butyrolactones	gamma-Laktone	1,4-lactones		chebi:25000		pmid	18789684;	;formula	
chebi:109072				N-(3,4-dimethyl-2-thiazolylidene)benzamide		C12H12N2OS	RWCDQEQIQPRLCX-UHFFFAOYSA-N	InChI=1S/C12H12N2OS/c1-9-8-16-12(14(9)2)13-11(15)10-6-4-3-5-7-10/h3-8H,1-2H3	232.303	CC1=CSC(=NC(=O)C2=CC=CC=C2)N1C		chebi:22723		lincs	LSM-20470;	;formula	C12H12N2OS
chebi:70999				6-[(8Z)-pentadec-8-en-1-yl]benzene-1,2,4-triol		6-[(8Z)-pentadec-8-en-1-yl]benzene-1,2,4-triol	CCCCCC\\C=C/CCCCCCCc1cc(O)cc(O)c1O	334.49290	C21H34O3	InChI=1S/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-19(22)17-20(23)21(18)24/h7-8,16-17,22-24H,2-6,9-15H2,1H3/b8-7-	XGGJGLBDUOFZAR-FPLPWBNLSA-N				formula	C21H34O3
chebi:131172				1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea		CC1=C(C=C(C=C1)NC(=O)NC2=C(C=CC(=C2)C(F)(F)F)F)NC3=CC4=C(C=C3)C(=CC5=CC=CN5)C(=O)N4	535.493	C28H21F4N5O2	InChI=1S/C28H21F4N5O2/c1-15-4-6-19(35-27(39)37-25-11-16(28(30,31)32)5-9-22(25)29)13-23(15)34-18-7-8-20-21(12-17-3-2-10-33-17)26(38)36-24(20)14-18/h2-14,33-34H,1H3,(H,36,38)(H2,35,37,39)	YYDUWLSETXNJJT-UHFFFAOYSA-N				lincs	LSM-42774;	;formula	C28H21F4N5O2
chebi:52820				diIC18(7)(1+)		2-[7-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium	InChI=1S/C63H101N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46-54-64-58-50-44-42-48-56(58)62(3,4)60(64)52-40-36-35-37-41-53-61-63(5,6)57-49-43-45-51-59(57)65(61)55-47-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h35-37,40-45,48-53H,7-34,38-39,46-47,54-55H2,1-6H3/q+1	[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C	SZNXJAAOEKPPMN-UHFFFAOYSA-N	886.48940	C63H101N2				formula	C63H101N2
chebi:55361				verlotorin		IXRHWRRLTANMPL-CVZWCJCVSA-N	264.31690	peroxycostunolide	C\\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@@H](CC1)OO	peroxyartemorin	(3aS,7R,10E,11aR)-7-hydroperoxy-10-methyl-3,6-bis(methylidene)-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2(3H)-one	InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1	C15H20O4		chebi:73011	chebi:35924		cas	31105-79-0;	;reaxys	1582600;	;formula	C15H20O4;	;pmid	6476889
chebi:52183				octaethylporphyrin		CCc1c(CC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC)c5CC)c(CC)c4CC)c(CC)c3CC	Octaethylporphyrine	HCIIFBHDBOCSAF-MUZKIALCSA-N	InChI=1S/C36H46N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h17-20,37,40H,9-16H2,1-8H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-	2,3,7,8,12,13,17,18-octaethylporphyrin	534.77720	C36H46N4				beilstein	379798;	;formula	C36H46N4
chebi:119656				N-[[(4R,5R)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	C22H29FN2O6S2	InChI=1S/C22H29FN2O6S2/c1-15-12-25(16(2)14-26)33(29,30)22-10-7-18(17-5-8-19(23)9-6-17)11-20(22)31-21(15)13-24(3)32(4,27)28/h5-11,15-16,21,26H,12-14H2,1-4H3/t15-,16-,21+/m1/s1	500.607	COMCBBHOXAZBGZ-ZOCZFRKYSA-N				lincs	LSM-31102;	;formula	C22H29FN2O6S2
chebi:95741				(2R)-2-[(4S,5S)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		AWBBMFXXCINDIY-QFWOEDSFSA-N	InChI=1S/C30H35N3O5S/c1-22-18-33(23(2)21-34)39(35,36)30-14-12-24(11-13-26-9-5-6-10-27(26)37-4)16-28(30)38-29(22)20-32(3)19-25-8-7-15-31-17-25/h5-10,12,14-17,22-23,29,34H,18-21H2,1-4H3/t22-,23+,29+/m0/s1	549.683	C30H35N3O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3OC)O[C@@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO		chebi:51683		lincs	LSM-7120;	;formula	C30H35N3O5S
chebi:86424				1-tetradecyl-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine		PC(O-14:0/18:1(9Z))	CCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC	KKCGBTJTPQETOY-KUNNKMQBSA-N	718.03950	(2R)-2-{[(9Z)-octadec-9-enoyl]oxy}-3-(tetradecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-40(42)48-39(38-47-49(43,44)46-36-34-41(3,4)5)37-45-35-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,39H,6-19,22-38H2,1-5H3/b21-20-/t39-/m1/s1	C40H80NO7P		chebi:36702	chebi:72347		formula	C40H80NO7P;	;lipid_maps_instance	LMGP01020016
chebi:53001				nickel sulfate		nickel(2+) sulfate	Nickel sulphate	nickel(II) sulfate	LGQLOGILCSXPEA-UHFFFAOYSA-L	Nickel(II) sulfate (1:1)	InChI=1S/Ni.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2	Nickel sulfate(1:1)	NiO4S	[Ni++].[O-]S([O-])(=O)=O	Nickel sulfate	NiSO4	154.75600				wikipedia	Nickel(II)_sulfate;	;formula	NiO4S;	;gmelin	8299;	;cas	7786-81-4;	;pmid	1694310	18837732	8991630	10469300	8891004	11851891	2026136	25042713	11207315	10444250	7615984	2415590	7687268	14634084	21616561	8566016	2477914	10975816	10444249	25097477;	;reaxys	11329960
chebi:128239				1-[2-[4-[(8S,9S,10R)-10-(hydroxymethyl)-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]-1-cyclopentanol		446.585	C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)CC5=CN=CN=C5)O	XBLMBZLFERXHHT-ZNZIZOMTSA-N	C27H34N4O2	InChI=1S/C27H34N4O2/c32-19-25-26(23-7-5-21(6-8-23)9-12-27(33)10-1-2-11-27)24-18-30(13-3-4-14-31(24)25)17-22-15-28-20-29-16-22/h5-8,15-16,20,24-26,32-33H,1-4,10-11,13-14,17-19H2/t24-,25+,26+/m1/s1				lincs	LSM-39794;	;formula	C27H34N4O2
chebi:28439		chebi:5213	chebi:21152		GDP-3,6-dideoxy-D-galactose		573.34252	InChI=1S/C16H25N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H,27,28)(H,29,30)(H3,17,19,20,26)/t5-,6-,7-,8-,10-,11-,14-,15?/m1/s1	C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)C[C@H]1O	guanosine 5'-[3-(3,6-dideoxy-D-xylo-hexopyranosyl) dihydrogen diphosphate]	C16H25N5O14P2	GRUFZTGABLSDFG-GMUPKBRASA-N				formula	C16H25N5O14P2
chebi:127237				LSM-38797		InChI=1S/C25H31N3O2/c1-2-6-19-8-10-21(11-9-19)25-22-17-27(13-3-4-14-28(22)23(25)18-29)24(30)15-20-7-5-12-26-16-20/h2,5-12,16,22-23,25,29H,3-4,13-15,17-18H2,1H3/t22-,23-,25-/m0/s1	C25H31N3O2	CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CN=CC=C4	GUCNCJYSBNWKMH-LSQMVHIFSA-N	405.533				lincs	LSM-38797;	;formula	C25H31N3O2
chebi:99439				2-methoxy-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		484.589	C26H36N4O5	FQDNKYOBJJPTQR-XLNZFTOWSA-N	InChI=1S/C26H36N4O5/c1-18-13-30(14-21-8-6-7-11-27-21)19(2)16-35-23-10-9-20(28-25(31)17-33-4)12-22(23)26(32)29(3)15-24(18)34-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,28,31)/t18-,19+,24+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3		chebi:24995		lincs	LSM-10818;	;formula	C26H36N4O5
chebi:86096				(25R)-3beta-hydroxycholest-5-en-26-al		(25R)-3beta-hydroxy-5-cholesten-26-al	400.63710	(25R)-3beta-hydroxycholest-5-en-26-al	C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O	InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,17-19,21-25,29H,5-7,9-16H2,1-4H3/t18-,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1	(3beta,25R)-3-hydroxycholest-5-en-26-al	JUGXQEJPWDYOJV-YSQMORBQSA-N	C27H44O2		chebi:84145		formula	C27H44O2
chebi:95004				(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(2-thiazolyl)propanamide		378.512	InChI=1S/C18H22N2O3S2/c1-25(22,23)15-8-6-14(7-9-15)16(12-13-4-2-3-5-13)17(21)20-18-19-10-11-24-18/h6-11,13,16H,2-5,12H2,1H3,(H,19,20,21)/t16-/m1/s1	CS(=O)(=O)C1=CC=C(C=C1)[C@@H](CC2CCCC2)C(=O)NC3=NC=CS3	C18H22N2O3S2	NEQSWPCDHDQINX-MRXNPFEDSA-N		chebi:22160		lincs	LSM-6231;	;formula	C18H22N2O3S2
chebi:131457				alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAcO[CH2]2C#CH		alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-OCH2CH2C#CH	Galalpha1-3Galbeta1-4GlcNAcbetaOCH2CH2C#CH	InChI=1S/C24H39NO16/c1-3-4-5-36-22-13(25-9(2)29)16(32)20(12(8-28)39-22)40-24-19(35)21(15(31)11(7-27)38-24)41-23-18(34)17(33)14(30)10(6-26)37-23/h1,10-24,26-28,30-35H,4-8H2,2H3,(H,25,29)/t10-,11-,12-,13-,14+,15+,16-,17+,18-,19-,20-,21+,22-,23-,24+/m1/s1	alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAcO[CH2]2C#CH	597.565	but-3-yn-1-yl alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranoside	Galalpha(1,3)Galbeta(1,4)GlcNAcbetaOCH2CH2C#CH	but-3-yn-1-yl alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminide	3-butynyl alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminide	O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)NC(=O)C)CCC#C	HPLNDEHXRWEBGZ-TVOUMOCSSA-N	C24H39NO16		chebi:22798		pmid	26812026;	;formula	C24H39NO16
chebi:31581				Etifelmine hydrochloride		Etifelmine hydrochloride	C17H19N.HCl	Tensinase D				cas	1146-95-8;	;kegg	D01837;	;formula	C17H19N.HCl
chebi:88371				DG(18:1(11Z)/18:3(6Z,9Z,12Z)/0:0)		Diacylglycerol(36:4)	DG(36:4)	Diacylglycerol(18:1/18:3)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	C39H68O5	Diacylglycerol	Diglyceride	Diacylglycerol(18:1n7/18:3n6)	Diacylglycerol(18:1w7/18:3w6)	616.956	(2S)-1-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate	DAG(18:1n7/18:3n6)	DAG(36:4)	DG(18:1/18:3)	DG(18:1n7/18:3n6)	DAG(18:1/18:3)	ITGRMIJUDWFPJB-YYHNHJMXSA-N	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,24,26,37,40H,3-11,16-17,19,21-23,25,27-36H2,1-2H3/b14-12-,15-13-,20-18-,26-24-/t37-/m0/s1	DG(18:1w7/18:3w6)	1-Vaccenoyl-2-g-linolenoyl-sn-glycerol	DAG(18:1w7/18:3w6)	1-Vaccenoyl-2-gamma-linolenoyl-sn-glycerol		chebi:18035		hmdb	HMDB07191;	;pmid	20671299;	;formula	C39H68O5
chebi:106321				4-fluoro-N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		566.708	C27H35FN2O6S2	InChI=1S/C27H35FN2O6S2/c1-19(2)7-6-8-22-9-14-27-25(15-22)36-26(20(3)16-30(21(4)18-31)38(27,34)35)17-29(5)37(32,33)24-12-10-23(28)11-13-24/h9-15,19-21,26,31H,7,16-18H2,1-5H3/t20-,21-,26+/m1/s1	ULJKHWQRDIVXQP-YPCDYVTLSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO		chebi:35358		lincs	LSM-17681;	;formula	C27H35FN2O6S2
chebi:49296				trans-2-hexenedioic acid		C6H8O4	InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)/b3-1+	trans-2,3-dehydroadipic acid	(E)-hex-2-enedioic acid	OC(=O)CC\\C=C\\C(O)=O	trans-2,3-didehydroadipic acid	(2E)-hex-2-enedioic acid	HSBSUGYTMJWPAX-HNQUOIGGSA-N	144.12532		chebi:36192		beilstein	4174728;	;pmid	2614263;	;formula	C6H8O4
chebi:130735				1-[(1R)-1-(hydroxymethyl)-7-methoxy-1'-(phenylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-(4-morpholinyl)ethanone		InChI=1S/C28H34N4O4/c1-35-21-7-8-22-23(13-21)29-27-24(16-33)32(25(34)15-30-9-11-36-12-10-30)19-28(26(22)27)17-31(18-28)14-20-5-3-2-4-6-20/h2-8,13,24,29,33H,9-12,14-19H2,1H3/t24-/m0/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)CC5=CC=CC=C5)C(=O)CN6CCOCC6)CO	BMVKYPLNEFCAAU-DEOSSOPVSA-N	490.595	C28H34N4O4				lincs	LSM-42284;	;formula	C28H34N4O4
chebi:114875				2-[[2-(4-ethyl-4-methyl-2,5-dioxo-1-imidazolidinyl)-1-oxoethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide		C16H20N4O4S	CCC1(C(=O)N(C(=O)N1)CC(=O)NC2=C(C3=C(S2)CCC3)C(=O)N)C	364.421	InChI=1S/C16H20N4O4S/c1-3-16(2)14(23)20(15(24)19-16)7-10(21)18-13-11(12(17)22)8-5-4-6-9(8)25-13/h3-7H2,1-2H3,(H2,17,22)(H,18,21)(H,19,24)	FNFQXHMKSUJOJW-UHFFFAOYSA-N				lincs	LSM-26337;	;formula	C16H20N4O4S
chebi:68064				kabiramide D		CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(\\C=C\\C[C@H](OC)[C@H]1C)n2)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)\\C=C\\N(C)C=O	InChI=1S/C47H70N4O13/c1-27-19-33(53)21-43(56)64-41(22-40(58-9)28(2)15-16-37(54)30(4)44(59-10)29(3)17-18-51(7)26-52)32(6)39(57-8)13-12-14-42-48-35(24-61-42)46-50-36(25-63-46)47-49-34(23-62-47)45(60-11)31(5)38(55)20-27/h12,14,17-18,23-33,38-41,44-45,53,55H,13,15-16,19-22H2,1-11H3/b14-12+,18-17+/t27-,28-,29+,30-,31-,32+,33-,38-,39-,40-,41-,44+,45+/m0/s1	MHMMVHZHFBPYJC-NODZMMCWSA-N	899.07770	N-{(1E,3R,4R,5R,9S,10S)-11-[(10R,11S,12S,14S,16S,20S,21R,22S,24E)-12,16-Dihydroxy-10,22-dimethoxy-11,14,21-trimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1[2,5].1[6,9]]hentriacon ta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-3,5,9-trimethyl-6-oxo-1-undecen-1-yl}-N-methylformamide	C47H70N4O13		chebi:49193		pmid	21410162;	;formula	C47H70N4O13
chebi:8688				Pyrvinium pamoate		Pyrvinium pamoate	2C26H28N3.C23H14O6	Povan				cas	3546-41-6;	;kegg	D00489;	;formula	2C26H28N3.C23H14O6
chebi:123855				N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		C31H45N3O7S	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-42(5,38)39)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)30(36)17-25-12-7-6-8-13-25/h6-8,12-15,18,22-24,29,32,35H,9-11,16-17,19-21H2,1-5H3/t22-,23-,24-,29+/m0/s1	VOOFHSDUWYITSP-HGPRPZRGSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	603.772		chebi:24995		lincs	LSM-35297;	;formula	C31H45N3O7S
chebi:67003				N-(2-hydroxyeicosanoyl)-4-hydroxyeicosasphinganine		MLJBEYTVZUALNI-JTSUEBPGSA-N	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyeicosan-2-yl]eicosanamide	PHC-C 20:0/20:0	N-(2-hydroxyicosanoyl)-C20-phytosphingosine	N-(2-hydroxyicosanoyl)-4-hydroxyicosasphinganine	InChI=1S/C40H81NO5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(44)40(46)41-36(35-42)39(45)37(43)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h36-39,42-45H,3-35H2,1-2H3,(H,41,46)/t36-,37+,38?,39-/m0/s1	N-(2-hydroxyeicosanoyl)-C20-phytosphingosine	N-(2-hydroxyeicosanoyl)-4R-hydroxyeicosasphinganine	656.07480	CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC	C40H81NO5	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]icosanamide	Cer(t20:0/20:0(2OH))	N-(2-hydroxyeicosanoyl)-hydroxyeicosasphinganine		chebi:71985		formula	C40H81NO5;	;lipid_maps_instance	LMSP02030021
chebi:44203				(5S)-3-(4-acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-\{isobutyl[(4-methoxyphenyl)sulfonyl]amino\}propyl]-2-oxo-1,3-oxazolidine-5-carboxamide		(5S)-3-(4-acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]-2-oxo-1,3-oxazolidine-5-carboxamide	C33H39N3O8S	(5S)-3-(4-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE	637.74418		chebi:35358	chebi:29347		pdbechem	MUI;	;formula	C33H39N3O8S
chebi:320061		chebi:42974		methyl alpha-D-glucopyranoside		methyl alpha-D-glucopyranoside	1-O-methyl-alpha-D-glucopyranose	Me alpha-Glc	1-O-methyl-alpha-D-glucoside	alpha-D-methyl glucoside	alpha-Methylglucoside	alpha-Methyl-D-glucoside	Methyl hexopyranoside	CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	194.18250	HOVAGTYPODGVJG-ZFYZTMLRSA-N	Methyl alpha-D-glucoside	C7H14O6	InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1	1-O-methyl-alpha-D-glucopyranoside	alpha-Methyl D-glucose ether		chebi:22390	chebi:37657		pdbechem	GYP;	;formula	C7H14O6	194.18250;	;gmelin	83829;	;cas	97-30-3;	;pmid	7524207	1095369	188655	1256584	16636060	4851869	1812543	3791291	2510735	3667518	815827	4052413	7171588	7504304	19330624	10692555;	;reaxys	81568
chebi:121176				6,7-dimethoxy-3-propoxy-3H-isobenzofuran-1-one		InChI=1S/C13H16O5/c1-4-7-17-13-8-5-6-9(15-2)11(16-3)10(8)12(14)18-13/h5-6,13H,4,7H2,1-3H3	C13H16O5	252.264	DYBVVSHEQOSTBT-UHFFFAOYSA-N	CCCOC1C2=C(C(=C(C=C2)OC)OC)C(=O)O1				lincs	LSM-32619;	;formula	C13H16O5
chebi:101311				LSM-12677		DIIJYNJFSHJSFY-JMQONQOQSA-N	InChI=1S/C29H35N3O5/c1-31-19-26-25(35-3)13-12-23(37-26)14-15-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23+,25+,26-/m0/s1	CN1C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	505.606	C29H35N3O5		chebi:24995		lincs	LSM-12677;	;formula	C29H35N3O5
chebi:102310				(3R,6aR,8R,10aR)-8-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(3,5-dimethyl-4-isoxazolyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		InChI=1S/C21H32N4O6/c1-12-20(13(2)31-24-12)23-21(28)25-9-15(26)10-29-11-18-17(25)6-5-16(30-18)7-19(27)22-8-14-3-4-14/h14-18,26H,3-11H2,1-2H3,(H,22,27)(H,23,28)/t15-,16-,17-,18+/m1/s1	CC1=C(C(=NO1)C)NC(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)NCC4CC4)O	XOXZVIQHUYDNGA-TVFCKZIOSA-N	436.503	C21H32N4O6				lincs	LSM-13663;	;formula	C21H32N4O6
chebi:61235				alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		(Gal)3 (Glc)1 (GlcNAc)1 (Cer)1	IV(3)alphaGal-nLc4Cer	C51H89N2O28R	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucoside	1193.28350	nLc5Cer	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O	IV(4)-alpha-Gal-nLc4Cer		chebi:23073		kegg	G00051;	;pmid	7841803	9076511	2410529	10988247	2460463;	;formula	C51H89N2O28R
chebi:123540				2-[(2R,5S,6R)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		455.504	C24H29N3O6	IDXOYAHYVHCYJQ-UUIWEUTOSA-N	InChI=1S/C24H29N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-7,10-11,15,18-19,22,28H,8-9,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18-,19+,22+/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4				lincs	LSM-34982;	;formula	C24H29N3O6
chebi:114101				N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		InChI=1S/C29H34N4O5/c1-19-16-33(20(2)18-34)29(36)25-13-23(22-7-9-24(37-4)10-8-22)15-31-28(25)38-26(19)17-32(3)27(35)12-21-6-5-11-30-14-21/h5-11,13-15,19-20,26,34H,12,16-18H2,1-4H3/t19-,20-,26+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@H](C)CO	518.605	C29H34N4O5	YLZPYRGVLPKCNQ-KYTVRQNUSA-N				lincs	LSM-25533;	;formula	C29H34N4O5
chebi:103786				(2R)-2-[(4R,5R)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		DTSMYPYKMZUDTF-SXGZJXTBSA-N	InChI=1S/C21H27FN2O4S/c1-14-12-24(15(2)13-25)29(26,27)21-9-8-16(17-6-4-5-7-18(17)22)10-19(21)28-20(14)11-23-3/h4-10,14-15,20,23,25H,11-13H2,1-3H3/t14-,15-,20+/m1/s1	C21H27FN2O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@H]1CNC)[C@H](C)CO	422.515				lincs	LSM-15130;	;formula	C21H27FN2O4S
chebi:30597				disilane		PZPGRFITIJYNEJ-UHFFFAOYSA-N	[H][Si]([H])([H])[Si]([H])([H])[H]	InChI=1S/H6Si2/c1-2/h1-2H3	H6Si2	Si2H6	62.21864	disilane				cas	1590-87-0;	;gmelin	368;	;formula	H6Si2
chebi:126849				N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-fluoro-N-propan-2-ylbenzamide		CC(C)N(C[C@@H]1[C@@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F	398.471	WDEIHSYLMKRAJI-FSSWDIPSSA-N	C23H27FN2O3	InChI=1S/C23H27FN2O3/c1-15(2)25(23(29)18-9-11-19(24)12-10-18)13-20-22(17-7-5-4-6-8-17)21(14-27)26(20)16(3)28/h4-12,15,20-22,27H,13-14H2,1-3H3/t20-,21+,22+/m1/s1				lincs	LSM-38412;	;formula	C23H27FN2O3
chebi:95737				N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		InChI=1S/C29H32N2O7S/c1-19-15-31(20(2)17-32)39(34,35)28-12-10-22(21-7-5-4-6-8-21)13-26(28)38-27(19)16-30(3)29(33)23-9-11-24-25(14-23)37-18-36-24/h4-14,19-20,27,32H,15-18H2,1-3H3/t19-,20+,27-/m0/s1	552.641	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3)O[C@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@H](C)CO	YBZIDMTZSSULOY-VKIDHGPPSA-N	C29H32N2O7S				lincs	LSM-7116;	;formula	C29H32N2O7S
chebi:105622				3-(4-methylphenyl)sulfonylpropanoic acid [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] ester		CC1=CC=C(C=C1)S(=O)(=O)CCC(=O)OCC(=O)NC2=C(C=C(C=N2)Cl)Cl	InChI=1S/C17H16Cl2N2O5S/c1-11-2-4-13(5-3-11)27(24,25)7-6-16(23)26-10-15(22)21-17-14(19)8-12(18)9-20-17/h2-5,8-9H,6-7,10H2,1H3,(H,20,21,22)	BUZMITYLYOZNNE-UHFFFAOYSA-N	C17H16Cl2N2O5S	431.292				lincs	LSM-16985;	;formula	C17H16Cl2N2O5S
chebi:62996				alpha-D-GlcNAc-(1->2)-beta-D-Glc-(1->4)-[beta-D-Glc-(1->3)]-[alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-alpha-D-Glc-(1->2)-beta-D-Glc-(1->6)]-alpha-D-Glc-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-Lipid A		C160H285N3O79P2	InChI=1S/C160H285N3O79P2/c1-8-14-20-26-32-38-39-45-51-57-63-69-110(182)218-92(67-61-55-49-43-36-30-24-18-12-5)73-112(184)230-143-115(163-108(180)72-91(66-60-54-48-42-35-29-23-17-11-4)217-109(181)68-62-56-50-44-37-31-25-19-13-6)147(214-85-104-122(191)142(229-111(183)71-90(175)65-59-53-47-41-34-28-22-16-10-3)114(149(226-104)242-244(211,212)213)162-107(179)70-89(174)64-58-52-46-40-33-27-21-15-9-2)227-106(141(143)241-243(208,209)210)87-216-159(157(204)205)75-96(238-160(158(206)207)74-93(176)116(185)135(239-160)94(177)76-164)139(136(240-159)95(178)77-165)233-154-134(203)144(235-151-131(200)125(194)119(188)99(80-168)221-151)140(234-156-146(127(196)121(190)101(82-170)223-156)236-148-113(161-88(7)173)123(192)117(186)97(78-166)219-148)105(228-154)86-215-155-145(126(195)120(189)100(81-169)222-155)237-153-133(202)129(198)138(103(84-172)225-153)232-152-132(201)128(197)137(102(83-171)224-152)231-150-130(199)124(193)118(187)98(79-167)220-150/h89-106,113-156,164-172,174-178,185-203H,8-87H2,1-7H3,(H,161,173)(H,162,179)(H,163,180)(H,204,205)(H,206,207)(H2,208,209,210)(H2,211,212,213)/t89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116-,117-,118+,119-,120-,121-,122-,123-,124+,125+,126+,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137+,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151+,152+,153-,154-,155-,156+,159-,160-/m1/s1	alpha-GlcNAc-(1->2)-beta-Glc-(1->4)-[beta-Glc-(1->3)]-[alpha-Gal-(1->4)-beta-Gal-(1->4)-alpha-Glc-(1->2)-beta-Glc-(1->6)]-alpha-Glc-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-Lipid A	M. catarrhalis serotype A lipoligosaccharide	3576.89510	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->6)]-[beta-D-glucopyranosyl-(1->3)]-alpha-D-glucopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose	MZLUQSPMZUOHBY-PIPKEZGASA-N	alpha-D-GlcpNAc-(1->2)-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->3)]-[alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-alpha-D-Glcp-(1->2)-beta-D-Glcp-(1->6)]-alpha-D-Glcp-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->6)-Lipid A	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO		chebi:25051	chebi:87659		pmid	21590368;	;formula	C160H285N3O79P2
chebi:112783				3-[(2-bromophenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione		358.257	C1=CC=C(C=C1)C2=CN(C(=S)N2)N=CC3=CC=CC=C3Br	POPWRJLTVYJUGG-UHFFFAOYSA-N	InChI=1S/C16H12BrN3S/c17-14-9-5-4-8-13(14)10-18-20-11-15(19-16(20)21)12-6-2-1-3-7-12/h1-11H,(H,19,21)	C16H12BrN3S				lincs	LSM-24193;	;formula	C16H12BrN3S
chebi:86960				veratrone acetate		ODPYOMZIVHDXSD-UHFFFAOYSA-N	C20H22O7	3-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)-3-oxopropyl acetate	COc1ccccc1OC(COC(C)=O)C(=O)c1ccc(OC)c(OC)c1	InChI=1S/C20H22O7/c1-13(21)26-12-19(27-17-8-6-5-7-15(17)23-2)20(22)14-9-10-16(24-3)18(11-14)25-4/h5-11,19H,12H2,1-4H3	374.38450		chebi:47622	chebi:76224	chebi:51681		formula	C20H22O7
chebi:97095				2-[(2R,4aR,12aS)-8-[[(4-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		458.892	InChI=1S/C23H23ClN2O6/c1-26-18-8-7-16(11-21(27)28)32-20(18)12-31-19-9-6-15(10-17(19)23(26)30)25-22(29)13-2-4-14(24)5-3-13/h2-6,9-10,16,18,20H,7-8,11-12H2,1H3,(H,25,29)(H,27,28)/t16-,18-,20-/m1/s1	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)Cl)CC(=O)O	SDVZNQMNQVCLRJ-YVWKXTFCSA-N	C23H23ClN2O6				lincs	LSM-8474;	;formula	C23H23ClN2O6
chebi:52510				1-chloroindole		C8H6ClN	Cln1ccc2ccccc12	151.59300	N-chloroindole	InChI=1S/C8H6ClN/c9-10-6-5-7-3-1-2-4-8(7)10/h1-6H	N-chloro-1H-indole	QZOPRMWFYVGPAI-UHFFFAOYSA-N	1-chloro-1H-indole				beilstein	1281737;	;formula	C8H6ClN
chebi:85794				N-lauroyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine		GPXQYXMZUPIJMH-XWGUCVLRSA-N	N-dodecanoyl-1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine	CCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	(2R)-5-hydroxy-2-{[(9Z)-octadec-9-enoyl]oxy}-5,10-dioxo-4,6-dioxa-9-aza-5lambda(5)-phosphahenicosan-1-yl (9Z)-octadec-9-enoate	C53H100NO9P	926.33620	InChI=1S/C53H100NO9P/c1-4-7-10-13-16-19-21-23-25-27-29-32-35-38-41-44-52(56)60-48-50(63-53(57)45-42-39-36-33-30-28-26-24-22-20-17-14-11-8-5-2)49-62-64(58,59)61-47-46-54-51(55)43-40-37-34-31-18-15-12-9-6-3/h23-26,50H,4-22,27-49H2,1-3H3,(H,54,55)(H,58,59)/b25-23-,26-24-/t50-/m1/s1		chebi:61232		formula	C53H100NO9P
chebi:123072				2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		C23H27FN2O6S	478.536	CCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F	XRZWMSINEDMJNA-LQOJQYNMSA-N	InChI=1S/C23H27FN2O6S/c1-2-9-25-22(28)12-16-11-19-18-10-15(5-8-20(18)32-23(19)21(13-27)31-16)26-33(29,30)17-6-3-14(24)4-7-17/h3-8,10,16,19,21,23,26-27H,2,9,11-13H2,1H3,(H,25,28)/t16-,19+,21-,23-/m1/s1		chebi:35358		lincs	LSM-34515;	;formula	C23H27FN2O6S
chebi:111748				N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		537.652	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	InChI=1S/C29H39N5O5/c1-19-16-34(20(2)18-35)28(37)23-10-7-11-24(32-27(36)21-12-14-30-15-13-21)26(23)39-25(19)17-33(3)29(38)31-22-8-5-4-6-9-22/h7,10-15,19-20,22,25,35H,4-6,8-9,16-18H2,1-3H3,(H,31,38)(H,32,36)/t19-,20+,25+/m0/s1	KKCRHGGATFNVQS-WZOHSFFVSA-N	C29H39N5O5		chebi:25529		lincs	LSM-23162;	;formula	C29H39N5O5
chebi:101582				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-1-phenylmethanesulfonamide		LQIYJTVMCFCXBS-JCTONOIOSA-N	486.586	InChI=1S/C24H30N4O5S/c1-32-21-9-5-8-19(14-21)23-15-28(27-25-23)13-12-20-10-11-22(24(16-29)33-20)26-34(30,31)17-18-6-3-2-4-7-18/h2-9,14-15,20,22,24,26,29H,10-13,16-17H2,1H3/t20-,22+,24-/m1/s1	C24H30N4O5S	COC1=CC=CC(=C1)C2=CN(N=N2)CC[C@H]3CC[C@@H]([C@H](O3)CO)NS(=O)(=O)CC4=CC=CC=C4				lincs	LSM-12945;	;formula	C24H30N4O5S
chebi:23446				cyclic monoterpene ketone		cyclic monoterpene ketones		chebi:25408	chebi:36130		formula	
chebi:34713				dimepiperate		InChI=1S/C15H21NOS/c1-15(2,13-9-5-3-6-10-13)18-14(17)16-11-7-4-8-12-16/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3	CC(C)(SC(=O)N1CCCCC1)c1ccccc1	S-1-Methyl-1-phenylethyl piperidine 1-carbothioate	BWUPSGJXXPATLU-UHFFFAOYSA-N	C15H21NOS	263.400	Dimepiperate		chebi:48630		cas	61432-55-1;	;kegg	C14571;	;formula	C15H21NOS
chebi:131145				eicosanoic acid [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(1-oxopentadecoxy)propan-2-yl] ester		NJGIRBISCGPRPF-KXQOOQHDSA-N	734.040	CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN	C40H80NO8P	InChI=1S/C40H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h38H,3-37,41H2,1-2H3,(H,44,45)/t38-/m1/s1		chebi:64674		lincs	LSM-42694;	;formula	C40H80NO8P
chebi:98755				2-[(2R,4aS,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1R)-1-phenylethyl]acetamide		YBRLGVDHYMUGPQ-OITMPTDNSA-N	C27H34N4O5	InChI=1S/C27H34N4O5/c1-4-28-27(34)30-19-10-13-23-21(14-19)26(33)31(3)22-12-11-20(36-24(22)16-35-23)15-25(32)29-17(2)18-8-6-5-7-9-18/h5-10,13-14,17,20,22,24H,4,11-12,15-16H2,1-3H3,(H,29,32)(H2,28,30,34)/t17-,20-,22+,24+/m1/s1	CCNC(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@H](CC[C@@H](O3)CC(=O)N[C@H](C)C4=CC=CC=C4)N(C2=O)C	494.584		chebi:35618		lincs	LSM-10134;	;formula	C27H34N4O5
chebi:17175		chebi:5561	chebi:14370	chebi:24441		guanidinoethyl methyl phosphate		InChI=1S/C4H12N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h2-3H2,1H3,(H,8,9)(H4,5,6,7)	2-(carbamimidamido)ethyl methyl hydrogen phosphate	Guanidinoethyl methyl phosphate	COP(O)(=O)OCCNC(N)=N	C4H12N3O4P	PTALSLHNZQRENZ-UHFFFAOYSA-N	197.12950				kegg	C04071;	;reaxys	2692661;	;formula	C4H12N3O4P
chebi:31871				Mycolactone		C[C@@H](O)C[C@@H](O)[C@H](C)\\C=C(/C)C[C@H](C)[C@H]1C\\C=C(C)\\C[C@H](C)[C@H](CCCC(=O)O1)OC(=O)\\C=C\\C(C)=C\\C(C)=C\\C=C\\C(C)=C\\[C@H](O)[C@@H](O)C[C@H](C)O	WKTLNJXZVDLRTJ-QRRXZRELSA-N	C44H70O9	InChI=1S/C44H70O9/c1-28(13-11-14-29(2)25-39(48)40(49)27-37(10)46)21-30(3)18-20-44(51)52-41-15-12-16-43(50)53-42(19-17-31(4)22-34(41)7)35(8)24-32(5)23-33(6)38(47)26-36(9)45/h11,13-14,17-18,20-21,23,25,33-42,45-49H,12,15-16,19,22,24,26-27H2,1-10H3/b14-11+,20-18+,28-13+,29-25+,30-21+,31-17+,32-23+/t33-,34+,35+,36-,37+,38-,39+,40+,41+,42-/m1/s1	Mycolactone	743.023		chebi:25106		kegg	C12151;	;formula	C44H70O9
chebi:130889				(6S,7R,8R)-7-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C22H21FN2O4S/c1-30(28,29)24-12-19-22(20(14-26)25(19)21(27)13-24)17-8-4-15(5-9-17)2-3-16-6-10-18(23)11-7-16/h4-11,19-20,22,26H,12-14H2,1H3/t19-,20+,22-/m1/s1	DUYFFANIOYJIMN-RZUBCFFCSA-N	CS(=O)(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)F	C22H21FN2O4S	428.478				lincs	LSM-42438;	;formula	C22H21FN2O4S
chebi:69727				Proliferin B		832.88540	C45H52O15	KAOAKQUGRHFFFM-IPTJDTAJSA-N	[H][C@]12[C@@H](OC(=O)CC)[C@@](C)(C[C@]1(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O)[C@@H]2OC(C)=O)OC(=O)c1ccccc1	InChI=1S/C45H52O15/c1-10-33(50)56-36-34-37(55-26(3)47)44-24-53-43(9,35(44)31(41(6,7)58-27(4)48)21-22-32(44)54-25(2)46)40(57-38(51)29-17-13-11-14-18-29)45(34,59-28(5)49)23-42(36,8)60-39(52)30-19-15-12-16-20-30/h11-22,31-32,34-37,40H,10,23-24H2,1-9H3/t31-,32+,34+,35-,36+,37+,40+,42+,43+,44+,45+/m0/s1		chebi:36054		pmid	21928782;	;formula	C45H52O15
chebi:17784		chebi:990	chebi:20991	chebi:20996		2-amino-2-deoxy-D-gluconic acid		195.17050	(3R,4S,5R)-3,4,5,6-tetrahydroxy-D-norleucine	D-glucosaminate	D-Glucosaminic acid	C6H13NO6	InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1	UFYKDFXCZBTLOO-TXICZTDVSA-N	Glucosaminate	N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O	2-amino-2-deoxy-D-gluconic acid	D-Glucosaminate	2-Amino-2-deoxy-D-gluconate		chebi:33772		kegg	C03752;	;formula	C6H13NO6;	;cas	3646-68-2;	;metacyc	GLUCOSAMINATE;	;reaxys	1726033;	;pmid	7068563	10380620	23836865	22735334
chebi:128331				[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(2-fluorophenyl)methanone		C1CN([C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)Br)CO)C(=O)C4=CC=CC=C4F	405.261	FVYMDQNVOKPIEP-JEBQAFNWSA-N	C19H18BrFN2O2	InChI=1S/C19H18BrFN2O2/c20-11-5-6-16-14(9-11)18-13(17(10-24)22-16)7-8-23(18)19(25)12-3-1-2-4-15(12)21/h1-6,9,13,17-18,22,24H,7-8,10H2/t13-,17+,18-/m1/s1				lincs	LSM-39886;	;formula	C19H18BrFN2O2
chebi:34732				E-4031		C21H27N3O3S	SRUISGSHWFJION-UHFFFAOYSA-N	401.524	Cc1cccc(CCN2CCC(CC2)C(=O)c2ccc(NS(C)(=O)=O)cc2)n1	InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3	E-4031		chebi:35358		cas	113558-89-7;	;lincs	LSM-2928;	;kegg	C13776;	;formula	C21H27N3O3S
chebi:122661				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C	C19H29N3O4	RENPXZBPSBTSHX-VFVRVIDISA-N	363.452	InChI=1S/C19H29N3O4/c1-12-9-20-13(2)11-26-17-7-6-15(21-14(3)23)8-16(17)19(24)22(4)10-18(12)25-5/h6-8,12-13,18,20H,9-11H2,1-5H3,(H,21,23)/t12-,13-,18+/m1/s1		chebi:24995		lincs	LSM-34104;	;formula	C19H29N3O4
chebi:129394				[(8S,9R,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		481.652	InChI=1S/C27H35N3O3S/c1-21-9-4-5-11-26(21)34(32,33)29-17-6-7-18-30-24(19-29)27(25(30)20-31)23-14-12-22(13-15-23)10-8-16-28(2)3/h4-5,9,11-15,24-25,27,31H,6-7,16-20H2,1-3H3/t24-,25-,27-/m1/s1	CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@H](C2)[C@H]([C@H]3CO)C4=CC=C(C=C4)C#CCN(C)C	OWCQDSOVMCWDRH-RGSZASNESA-N	C27H35N3O3S				lincs	LSM-40945;	;formula	C27H35N3O3S
chebi:27616		chebi:8615	chebi:26368	chebi:378534		psoralen		7H-furo[3,2-g][1]benzopyran-7-one	Psoralen	6,7-furanocoumarin	InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H	186.16350	psoralen	Manaderm	6-hydroxy-5-benzofuranacrylic acid delta-lactone	furocoumarin	3-(6-hydroxy-5-benzofuranyl)-2-propenoic acid delta-lactone	furo[4',5':6,7]coumarin	186.16354	7H-furo[3,2-g]chromen-7-one	ZCCUUQDIBDJBTK-UHFFFAOYSA-N	psoralene	O=c1ccc2cc3ccoc3cc2o1	C11H6O3	furo[2',3':7,6]coumarin	Ficusin				wikipedia	Psoralen;	;cas	66-97-7;	;kegg	D08450	C09305;	;formula	186.16350	C11H6O3;	;beilstein	152784;	;pmid	21468912	20196083;	;knapsack	C00000297;	;reaxys	152784
chebi:5541				Graveoline		Cn1c(cc(=O)c2ccccc12)-c1ccc2OCOc2c1	C17H13NO3	279.291	COBBNRKBTCBWQP-UHFFFAOYSA-N	Graveoline	InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3				cas	485-61-0;	;lincs	LSM-4078;	;kegg	C10689;	;knapsack	C00002169;	;formula	C17H13NO3
chebi:27380		chebi:560	chebi:18950		(1->6)-beta-D-glucan		(1->6)-beta-D-glucopyranan	(C6H10O5)nH2O	1,6-beta-D-Glucan	0.0		chebi:28793		kegg	C02493;	;formula	(C6H10O5)nH2O
chebi:80806				Cinobufotalin		C26H34O7	KBKUJJFDSHBPPA-JTZFMNKUSA-N	CC(=O)O[C@H]1[C@H]2O[C@]22C3CC[C@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@]2(C)[C@H]1c1ccc(=O)oc1	458.54400	InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17?,18?,20-,21+,22+,23+,24+,25-,26+/m0/s1		chebi:26766		cas	1108-68-5;	;kegg	C16932;	;formula	C26H34O7
chebi:93478				3-(3,4-dihydroxyphenyl)-2-propenoic acid 2-phenylethyl ester		284.307	InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2	C1=CC=C(C=C1)CCOC(=O)C=CC2=CC(=C(C=C2)O)O	C17H16O4	SWUARLUWKZWEBQ-UHFFFAOYSA-N		chebi:24689		lincs	LSM-3894;	;formula	C17H16O4
chebi:131173				1-[2-[5-(2-methoxyethoxy)-1-benzimidazolyl]-8-quinolinyl]-4-piperidinamine		417.504	C24H27N5O2	DEEOXSOLTLIWMG-UHFFFAOYSA-N	InChI=1S/C24H27N5O2/c1-30-13-14-31-19-6-7-21-20(15-19)26-16-29(21)23-8-5-17-3-2-4-22(24(17)27-23)28-11-9-18(25)10-12-28/h2-8,15-16,18H,9-14,25H2,1H3	COCCOC1=CC2=C(C=C1)N(C=N2)C3=NC4=C(C=CC=C4N5CCC(CC5)N)C=C3				lincs	LSM-42775;	;formula	C24H27N5O2
chebi:85304				N-(butanoyl)ethanolamine		N-(2-hydroxyethyl)butanamide	ZWHVMTQUUANYQJ-UHFFFAOYSA-N	131.17290	CCCC(=O)NCCO	2-(butyrylamino)ethanol	N-(2-hydroxyethyl)butyramide	N-butanoyl ethanolamine	butanoylethanolamide	InChI=1S/C6H13NO2/c1-2-3-6(9)7-4-5-8/h8H,2-5H2,1H3,(H,7,9)	2-(butyryl)aminoethanol	N-butanoylethanolamine	C6H13NO2	butanoyl ethanolamide	N-butyrylethanolamine	N-(beta-hydroxyethyl)butyramide		chebi:85283		reaxys	1749646;	;formula	C6H13NO2;	;pmid	16527816
chebi:18111		chebi:10636	chebi:15010		ribosomal RNA		C15H25O16P2R3	rRNA	ribosomal RNA	Ribosomal RNA		chebi:33697		formula	C15H25O16P2R3
chebi:57302				proclavaminic acid zwitterion		(2S,3R)-5-azaniumyl-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoate	NMCINKPVAOXDJH-VDTYLAMSSA-N	InChI=1S/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1	proclavaminate	202.20780	[NH3+]CC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O	5-azaniumyl-2,4,5-trideoxy-2-(2-oxoazetidin-1-yl)-D-threo-pentonate	C8H14N2O4				formula	C8H14N2O4
chebi:72761				tryprostatin A		InChI=1S/C22H27N3O3/c1-13(2)6-9-17-16(15-8-7-14(28-3)11-18(15)23-17)12-19-22(27)25-10-4-5-20(25)21(26)24-19/h6-8,11,19-20,23H,4-5,9-10,12H2,1-3H3,(H,24,26)/t19-,20-/m0/s1	381.46810	C22H27N3O3	tryprostatin A	[H][C@@]12CCCN1C(=O)[C@H](Cc1c(CC=C(C)C)[nH]c3cc(OC)ccc13)NC2=O	XNRPVPHNDQHWLJ-PMACEKPBSA-N	(3S,8aS)-3-{[6-methoxy-2-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione		chebi:46761	chebi:35618		patent	EP1464336	WO2004087162;	;pmid	18321710	14566821	19226505	9677311	11931609;	;formula	C22H27N3O3
chebi:107925				3-[3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylbutyl]-4-hydroxy-1-benzopyran-2-one		488.450	InChI=1S/C25H20N4O7/c1-15(26-27-20-12-11-17(28(32)33)14-21(20)29(34)35)13-19(16-7-3-2-4-8-16)23-24(30)18-9-5-6-10-22(18)36-25(23)31/h2-12,14,19,27,30H,13H2,1H3	KBNQBCQYQHNTPV-UHFFFAOYSA-N	C25H20N4O7	CC(=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])CC(C2=CC=CC=C2)C3=C(C4=CC=CC=C4OC3=O)O				lincs	LSM-19302;	;formula	C25H20N4O7
chebi:100663				2-[(3R,6aR,8R,10aR)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone		449.517	InChI=1S/C23H32FN3O5/c1-25-8-10-26(11-9-25)22(29)12-17-6-7-20-21(32-17)15-31-14-16(28)13-27(20)23(30)18-4-2-3-5-19(18)24/h2-5,16-17,20-21,28H,6-15H2,1H3/t16-,17-,20-,21+/m1/s1	CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)C4=CC=CC=C4F)O	JLPSQBARJGYMKN-DGQTTZFYSA-N	C23H32FN3O5				lincs	LSM-12037;	;formula	C23H32FN3O5
chebi:103416				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		JEEWDARUSPNTGW-FVCFNFBRSA-N	610.785	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	C34H50N4O6	InChI=1S/C34H50N4O6/c1-23(2)35-34(42)37(6)21-31-24(3)20-38(25(4)22-39)33(41)29-19-28(36-32(40)18-27-13-8-7-9-14-27)15-16-30(29)44-26(5)12-10-11-17-43-31/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H,35,42)(H,36,40)/t24-,25+,26-,31-/m1/s1		chebi:24995		lincs	LSM-14760;	;formula	C34H50N4O6
chebi:97576				LSM-8955		IDILRECQKBLRIF-PFPZSTESSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)[C@H](C)CO	InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)26-14-8-7-13-25(26)24-12-6-5-11-23(24)20-38-28(21)18-31(3)39(35,36)29-16-10-9-15-27(29)37-4/h5-16,21-22,28,33H,17-20H2,1-4H3/t21-,22+,28+/m0/s1	C30H36N2O6S	552.684		chebi:35358		lincs	LSM-8955;	;formula	C30H36N2O6S
chebi:51400				circumovalene		InChI=1S/C66H20/c1-2-22-14-26-6-10-30-18-34-20-32-12-8-28-16-24-4-3-23-15-27-7-11-31-19-33-17-29-9-5-25-13-21(1)35-36(22)50-40(26)44(30)54-48(34)56-46(32)42(28)52-38(24)37(23)51-41(27)45(31)55-47(33)53-43(29)39(25)49(35)57-58(50)62(54)66-64(56)60(52)59(51)63(55)65(66)61(53)57/h1-20H	c1cc2cc3ccc4cc5cc6ccc7cc8ccc9cc%10ccc%11cc%12cc%13ccc%14cc1c1c2c2c3c4c3c5c4c6c7c5c8c9c6c%10c%11c7c%12c8c%13c%14c1c1c2c3c2c4c5c6c7c2c81	812.86500	C66H20	RWGPZJNNMXXFQT-UHFFFAOYSA-N				formula	C66H20
chebi:130861				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide		C35H40Cl2N4O4	HTBVGGFTFZKUKZ-QYUJLGCLSA-N	InChI=1S/C35H40Cl2N4O4/c1-22-17-41(23(2)21-42)35(44)16-25-14-27(38-34(43)15-26-19-40(4)31-8-6-5-7-28(26)31)10-12-32(25)45-33(22)20-39(3)18-24-9-11-29(36)30(37)13-24/h5-14,19,22-23,33,42H,15-18,20-21H2,1-4H3,(H,38,43)/t22-,23+,33+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)CC5=CC(=C(C=C5)Cl)Cl)[C@@H](C)CO	651.624				lincs	LSM-42410;	;formula	C35H40Cl2N4O4
chebi:62392				Gly-Cpa-Ala-Gly-Phe(3-Me)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		C71H112N18O28	1665.75280	InChI=1S/C71H112N18O28/c1-34-8-6-9-38(24-34)26-46(84-53(96)29-76-61(105)35(2)80-67(111)45(25-37-12-13-37)83-50(93)28-74)68(112)86-41(15-14-39(27-73)116-71-60(104)59(103)58(102)48(33-90)117-71)63(107)78-31-51(94)81-43(17-20-55(98)99)65(109)85-42(16-19-49(75)92)64(108)79-32-54(97)89-23-7-11-47(89)69(113)87-40(10-4-5-22-72)62(106)77-30-52(95)82-44(18-21-56(100)101)66(110)88-57(36(3)91)70(114)115/h6,8-9,24,35-37,39-48,57-60,71,90-91,102-104H,4-5,7,10-23,25-33,72-74H2,1-3H3,(H2,75,92)(H,76,105)(H,77,106)(H,78,107)(H,79,108)(H,80,111)(H,81,94)(H,82,95)(H,83,93)(H,84,96)(H,85,109)(H,86,112)(H,87,113)(H,88,110)(H,98,99)(H,100,101)(H,114,115)/t35-,36+,39+,40-,41-,42-,43-,44-,45-,46-,47-,48+,57-,58-,59-,60+,71+/m0/s1	glycyl-3-cyclopropyl-L-alanyl-L-alanylglycyl-3-methyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	Gly(Cpa)AlaGlyPhe(3-Me)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1CC1)NC(=O)CN)C(O)=O	GA(Cy)AGF(3-Me)K(5-GalO)GEQGPKGET	DDDYOMKJENRGHU-SNMXYFHVSA-N		chebi:24396		pmid	21423632;	;formula	C71H112N18O28
chebi:57916				3-hexaprenyl-4-hydroxy-5-methoxybenzoate		InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+	3-hexaprenyl-4-hydroxy-5-methoxybenzoate anion	C38H55O4	575.84140	COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O)C([O-])=O	YSZSVGFMAJXGMQ-FRICUITQSA-M	3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-4-hydroxy-5-methoxybenzoate	3-methoxy-4-hydroxy-5-all-trans-hexaprenylbenzoate	3-hexaprenyl-4-hydroxy-5-methoxybenzoate(1-)		chebi:25236	chebi:24675		formula	C38H55O4
chebi:17701		chebi:13878	chebi:3027		benzenediol		dihydroxybenzene	C6H6O2	Benzenediol	benzenediol				cas	12385-08-9;	;kegg	C01785;	;formula	C6H6O2
chebi:127761				(1S,2aS,8bS)-N-(2-fluorophenyl)-1-(hydroxymethyl)-4-[oxo(2-pyridinyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		C1[C@@H]2[C@@H]([C@H](N2C(=O)NC3=CC=CC=C3F)CO)C4=CC=CC=C4N1C(=O)C5=CC=CC=N5	ZPDCCBMYJGFFFY-VSKRKVRLSA-N	432.448	InChI=1S/C24H21FN4O3/c25-16-8-2-3-9-17(16)27-24(32)29-20-13-28(23(31)18-10-5-6-12-26-18)19-11-4-1-7-15(19)22(20)21(29)14-30/h1-12,20-22,30H,13-14H2,(H,27,32)/t20-,21-,22+/m1/s1	C24H21FN4O3				lincs	LSM-39318;	;formula	C24H21FN4O3
chebi:68908				(16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbita-1,5-diene-3,11-dione 2-O-beta-D-glucopyranoside		692.79030	InChI=1S/C36H52O13/c1-29(2)15-35(44)36(45,49-29)34(8,43)26-19(48-35)12-31(5)21-10-9-16-17(33(21,7)22(38)13-32(26,31)6)11-18(27(42)30(16,3)4)46-28-25(41)24(40)23(39)20(14-37)47-28/h9,11,17,19-21,23-26,28,37,39-41,43-45H,10,12-15H2,1-8H3/t17-,19-,20-,21+,23-,24+,25-,26+,28-,31+,32-,33+,34-,35+,36+/m1/s1	(4aR,4bR,6aR,6bR,7R,7aS,10aS,11aR,12aS,12bS)-7,7a,10a-trihydroxy-1,1,4b,6a,7,9,9,12a-octamethyl-2,5-dioxo-1,2,4a,4b,5,6,6a,6b,7,7a,9,10,10a,11a,12,12a,12b,13-octadecahydrofuro[3,2-b]naphtho[2',1':4,5]indeno[1,2-e]pyran-3-yl beta-D-glucopyranoside	ANFGZMJFIDODOI-JOWNWPMHSA-N	CC1(C)C[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H]5CC=C6[C@@H](C=C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(=O)C6(C)C)[C@]5(C)C(=O)C[C@]4(C)[C@H]3[C@@](C)(O)[C@]2(O)O1	C36H52O13		chebi:22798		pmid	22044245;	;formula	C36H52O13;	;reaxys	22123603
chebi:29129				2-chlorooxirane		2-chlorooxirane	Chloroepoxyethane	Monochloroethylene oxide	InChI=1S/C2H3ClO/c3-2-1-4-2/h2H,1H2	1-Chlorooxirane	C2H3ClO	Chloroethylene oxide	WBNCHVFLFSFIGK-UHFFFAOYSA-N	78.49732	ClC1CO1	2-Chlorooxirane	Chlorooxirane				cas	7763-77-1;	;formula	C2H3ClO
chebi:101264				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(1-cyclopentenyl)phenyl]-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		481.652	InChI=1S/C27H35N3O3S/c1-27(2,3)34(33)30-17-21-16-22(26(32)29(4)5)28-25(24(21)23(30)13-14-31)20-12-8-11-19(15-20)18-9-6-7-10-18/h8-9,11-12,15-16,23,31H,6-7,10,13-14,17H2,1-5H3/t23-,34-/m0/s1	PGDAOJJPUPXGSS-HUBRWUETSA-N	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC(=CC=C3)C4=CCCC4)C(=O)N(C)C	C27H35N3O3S				lincs	LSM-12631;	;formula	C27H35N3O3S
chebi:130227				LSM-41776		InChI=1S/C21H28N2O4S/c1-3-4-15-7-9-17(10-8-15)20-18(12-24)23(19(25)11-16-5-6-16)21(20)13-22(14-21)28(2,26)27/h3-4,7-10,16,18,20,24H,5-6,11-14H2,1-2H3/t18-,20-/m1/s1	404.525	YXGWNASAQRCDCX-UYAOXDASSA-N	C21H28N2O4S	CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N(C23CN(C3)S(=O)(=O)C)C(=O)CC4CC4)CO				lincs	LSM-41776;	;formula	C21H28N2O4S
chebi:108315				2-phenyl-N-[1-(phenylmethyl)-4-piperidinyl]-4-quinazolinamine		394.512	C1CN(CCC1NC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4)CC5=CC=CC=C5	InChI=1S/C26H26N4/c1-3-9-20(10-4-1)19-30-17-15-22(16-18-30)27-26-23-13-7-8-14-24(23)28-25(29-26)21-11-5-2-6-12-21/h1-14,22H,15-19H2,(H,27,28,29)	YPLQRLFGAHJJMA-UHFFFAOYSA-N	C26H26N4				lincs	LSM-19691;	;formula	C26H26N4
chebi:23412				cumic acid		cumic acids		chebi:22723		formula	
chebi:92024				5-methyl-3-phenyl-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine		CC1=NC2=C(C=NN2C(=C1)C3=CC=NC=C3)C4=CC=CC=C4	286.331	BDYLEIKJEYPCEO-UHFFFAOYSA-N	C18H14N4	InChI=1S/C18H14N4/c1-13-11-17(15-7-9-19-10-8-15)22-18(21-13)16(12-20-22)14-5-3-2-4-6-14/h2-12H,1H3				lincs	LSM-1998;	;formula	C18H14N4
chebi:114412				4-[[5-ethyl-3-[(4-methoxyphenyl)-oxomethyl]-2-thiophenyl]amino]-4-oxobutanoic acid		C18H19NO5S	InChI=1S/C18H19NO5S/c1-3-13-10-14(17(23)11-4-6-12(24-2)7-5-11)18(25-13)19-15(20)8-9-16(21)22/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)(H,21,22)	CCC1=CC(=C(S1)NC(=O)CCC(=O)O)C(=O)C2=CC=C(C=C2)OC	361.414	NBNGRSKDTGQTBE-UHFFFAOYSA-N		chebi:76224		lincs	LSM-25872;	;formula	C18H19NO5S
chebi:103568				N-[(4S,7R,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C27H35F2N3O5	519.582	InChI=1S/C27H35F2N3O5/c1-17-12-32(13-19-10-20(28)6-8-23(19)29)18(2)15-37-24-9-7-21(30-26(33)16-35-4)11-22(24)27(34)31(3)14-25(17)36-5/h6-11,17-18,25H,12-16H2,1-5H3,(H,30,33)/t17-,18+,25-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=C(C=CC(=C3)F)F	ZVOSTPFCAQQCID-FUMQJTLXSA-N		chebi:24995		lincs	LSM-14912;	;formula	C27H35F2N3O5
chebi:114918				3-imino-1,5,5-trimethyl-2-oxabicyclo[2.2.1]heptane-4,7,7-tricarbonitrile		InChI=1S/C12H12N4O/c1-9(2)4-10(3)11(5-13,6-14)12(9,7-15)8(16)17-10/h16H,4H2,1-3H3	C12H12N4O	CC1(CC2(C(C1(C(=N)O2)C#N)(C#N)C#N)C)C	228.250	PERGIMFAIDAJHC-UHFFFAOYSA-N				lincs	LSM-26381;	;formula	C12H12N4O
chebi:112218				N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-tert-butylphenyl)sulfonylamino]acetamide		InChI=1S/C25H25N3O3S2/c1-25(2,3)18-10-14-20(15-11-18)33(30,31)26-16-23(29)27-19-12-8-17(9-13-19)24-28-21-6-4-5-7-22(21)32-24/h4-15,26H,16H2,1-3H3,(H,27,29)	C25H25N3O3S2	479.617	CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NCC(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4S3	HHDBLIDNWXQHFD-UHFFFAOYSA-N		chebi:22475		lincs	LSM-23630;	;formula	C25H25N3O3S2
chebi:107883				1-[3-(4-chlorophenyl)-5-(methylthio)-1,2,4-triazol-1-yl]-1-propanone		CCC(=O)N1C(=NC(=N1)C2=CC=C(C=C2)Cl)SC	281.763	InChI=1S/C12H12ClN3OS/c1-3-10(17)16-12(18-2)14-11(15-16)8-4-6-9(13)7-5-8/h4-7H,3H2,1-2H3	C12H12ClN3OS	FOVVBQGJNFWDHB-UHFFFAOYSA-N				lincs	LSM-19260;	;formula	C12H12ClN3OS
chebi:102360				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(3-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(4-morpholinyl)propyl]acetamide		541.660	InChI=1S/C25H39N3O8S/c1-33-20-4-2-5-22(14-20)37(31,32)28-16-19(29)17-35-18-24-23(28)7-6-21(36-24)15-25(30)26-8-3-9-27-10-12-34-13-11-27/h2,4-5,14,19,21,23-24,29H,3,6-13,15-18H2,1H3,(H,26,30)/t19-,21+,23-,24+/m1/s1	C25H39N3O8S	KOAYSPOFMXWQDS-MHHVOYGZSA-N	COC1=CC(=CC=C1)S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)NCCCN4CCOCC4)O		chebi:35358		lincs	LSM-13712;	;formula	C25H39N3O8S
chebi:30115				aluminium trichloride hexahydrate		JGDITNMASUZKPW-UHFFFAOYSA-K	aluminium chloride hexahydrate	aluminum trichloride hexahydrate	aluminum chloride hexahydrate	InChI=1S/Al.3ClH.6H2O/h;3*1H;6*1H2/q+3;;;;;;;;;/p-3	aluminium trichloride hexahydrate	AlCl3.6H2O	aluminium(III) chloride hexahydrate	aluminium chloride--water (1/6)	AlCl3H12O6	[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].Cl[Al](Cl)Cl	241.43132				cas	7784-13-6;	;gmelin	8243;	;formula	AlCl3H12O6
chebi:99339				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzamide		C30H35N3O4	501.618	InChI=1S/C30H35N3O4/c1-20-17-31-21(2)19-37-27-16-25(14-15-26(27)30(35)33(3)18-28(20)36-4)32-29(34)24-12-10-23(11-13-24)22-8-6-5-7-9-22/h5-16,20-21,28,31H,17-19H2,1-4H3,(H,32,34)/t20-,21-,28+/m1/s1	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C	HAJBOXZNCGYLAF-CJYOKPGZSA-N		chebi:24995		lincs	LSM-10718;	;formula	C30H35N3O4
chebi:128669				(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-methylsulfonyl-N-propyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C21H30N4O5S/c1-5-8-22-20(27)24-11-21(12-24)13-25(31(4,28)29)17(10-26)19-18(21)15-7-6-14(30-3)9-16(15)23(19)2/h6-7,9,17,26H,5,8,10-13H2,1-4H3,(H,22,27)/t17-/m0/s1	C21H30N4O5S	CCCNC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)S(=O)(=O)C	JKJZPVKAGMGLTQ-KRWDZBQOSA-N	450.554				lincs	LSM-40223;	;formula	C21H30N4O5S
chebi:94677				N-(4-aminophenyl)sulfonylbenzamide		276.313	InChI=1S/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)	C1=CC=C(C=C1)C(=O)NS(=O)(=O)C2=CC=C(C=C2)N	C13H12N2O3S	PBCZLFBEBARBBI-UHFFFAOYSA-N		chebi:35358		lincs	LSM-5698;	;formula	C13H12N2O3S
chebi:34643				clavulone II		CCCCC\\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C/[C@@H](CCC(=O)OC)OC(C)=O	C25H34O7	InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11+,22-13-/t21-,25-/m0/s1	Clavulone II	methyl (4R,5E,7E,14Z)-4,12-bis(acetyloxy)-9-oxo-12alpha-prosta-5,7,10,14-tetraen-1-oate	446.53326	QXSYLWTUKSQQCP-VZCZYXORSA-N		chebi:47622	chebi:36092	chebi:25248		cas	85700-43-2;	;beilstein	3658162;	;kegg	C13812;	;formula	C25H34O7;	;lipid_maps_instance	LMFA03120002
chebi:98400				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide		C1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	C25H34N2O6	SADUCKDCBXEUGG-UYLMIGBBSA-N	458.548	InChI=1S/C25H34N2O6/c28-15-22-24-20(13-18(32-22)14-23(29)27-8-2-1-3-9-27)19-12-17(4-5-21(19)33-24)26-25(30)16-6-10-31-11-7-16/h4-5,12,16,18,20,22,24,28H,1-3,6-11,13-15H2,(H,26,30)/t18-,20-,22-,24+/m0/s1				lincs	LSM-9779;	;formula	C25H34N2O6
chebi:34995				teicoplanin A2-1		(Z)-34-O-[2-(acetamido)-2-deoxy-beta-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-{2-deoxy-2-[(1-oxo-4-decenyl)amino]-beta-D-glucopyranosyl}-42-O-alpha-D-mannopyranosylristomycin A aglycone	(Z)-34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-(2-deoxy-2-((1-oxo-4-decenyl)amino)-beta-D-glucopyranosyl)-42-O-alpha-D-mannopyranosylristomycin A aglycone	C88H95Cl2N9O33	Teicoplanin A2-1	CCCCC\\C=C/CCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Nc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl	SGSMSXWFVXNLOG-UCNABHHISA-N	Teichomycin A2 factor 1	1877.64200	InChI=1S/C88H95Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)131-78-75(114)72(111)57(31-100)127-85(78)99-67-55-26-40-27-56(67)126-52-18-14-38(24-47(52)90)77(132-87-68(92-34(2)103)73(112)70(109)58(32-101)129-87)69-84(121)97-66(86(122)123)45-29-42(105)30-54(128-88-76(115)74(113)71(110)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)98-69)95-83(120)65(40)96-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)94-64)20-35-11-17-51(125-55)46(89)19-35/h7-8,11-19,21-30,48,57-59,62-66,68-78,85,87-88,99-102,104-107,109-115H,3-6,9-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,116)(H,95,120)(H,96,119)(H,97,121)(H,98,118)(H,122,123)/b8-7-/t48-,57-,58-,59-,62-,63-,64+,65-,66+,68-,69+,70-,71-,72-,73-,74+,75+,76+,77-,78-,85-,87+,88+/m1/s1		chebi:34994		cas	91032-34-7;	;kegg	C13587;	;reaxys	6261779;	;formula	C88H95Cl2N9O33
chebi:65865				erylatissin C		COc1c(O)cc(cc1CC=C(C)C)[C@@H]1CC(=O)c2ccc(O)cc2O1	InChI=1S/C21H22O5/c1-12(2)4-5-13-8-14(9-18(24)21(13)25-3)19-11-17(23)16-7-6-15(22)10-20(16)26-19/h4,6-10,19,22,24H,5,11H2,1-3H3/t19-/m0/s1	(2S)-7-hydroxy-2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-one	C21H22O5	NGSGHHXJBXTNFJ-IBGZPJMESA-N	354.39640	(-)-7,3'-dihydroxy-4'-methoxy-5'-(gamma,gamma-dimethylallyl)flavanone		chebi:48024	chebi:38749	chebi:38738		pmid	15649516;	;formula	C21H22O5;	;reaxys	10590939
chebi:117049				N-(3,5-dichloro-2-pyridinyl)-2-[[1-(2-methoxyethyl)-2-benzimidazolyl]thio]propanamide		LPHZQKMYLPRSMD-UHFFFAOYSA-N	425.334	InChI=1S/C18H18Cl2N4O2S/c1-11(17(25)23-16-13(20)9-12(19)10-21-16)27-18-22-14-5-3-4-6-15(14)24(18)7-8-26-2/h3-6,9-11H,7-8H2,1-2H3,(H,21,23,25)	CC(C(=O)NC1=C(C=C(C=N1)Cl)Cl)SC2=NC3=CC=CC=C3N2CCOC	C18H18Cl2N4O2S				lincs	LSM-28496;	;formula	C18H18Cl2N4O2S
chebi:104911				N3-(2-furanylmethylideneamino)-5-methyl-1,2,4-triazole-3,4-diamine		C8H10N6O	InChI=1S/C8H10N6O/c1-6-11-13-8(14(6)9)12-10-5-7-3-2-4-15-7/h2-5H,9H2,1H3,(H,12,13)	206.205	CC1=NN=C(N1N)NN=CC2=CC=CO2	AUOBAUTVMOQJMR-UHFFFAOYSA-N				lincs	LSM-16274;	;formula	C8H10N6O
chebi:75394				N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannose		C14H25NO11	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-alpha-D-mannopyranose	beta-D-GlcNAc-(1->4)-alpha-D-Man	383.34840	DRHGSSXSNNHAAL-WHPAFNSRSA-N	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@H](O)[C@@H](O)O[C@@H]1CO	InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)8(19)5(2-16)25-14(7)26-12-6(3-17)24-13(23)11(22)10(12)21/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10-,11+,12-,13+,14+/m1/s1	4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-alpha-D-mannopyranose	beta-D-GlcpNAc-(1->4)-alpha-D-Manp				formula	C14H25NO11
chebi:48040				2,3-dihydroflavon-3-ol		YEDFEBOUHSBQBT-UHFFFAOYSA-N	OC1C(Oc2ccccc2C1=O)c1ccccc1	C15H12O3	2,3-dihydroflavon-3-ol	3-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one	Dihydroflavonol	InChI=1S/C15H12O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,14-15,17H	240.25400		chebi:48039		beilstein	197243;	;gmelin	2063592;	;formula	C15H12O3
chebi:77213				(14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoate		HIKGLCYKBLODNY-KUBAVDMBSA-M	467.74670	C32H51O2	InChI=1S/C32H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-31H2,1H3,(H,33,34)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCC([O-])=O	(14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate	(14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoate	all-cis-dotriaconta-14,17,20,23,26,29-hexaenoate	C32:6(omega-3)(1-)		chebi:76567	chebi:58950	chebi:78083		formula	C32H51O2
chebi:90575				dihexosyldiglyceride		89.070	*OCC(CO*)O*	C3H5O3R3	dihexosyldiacylglycerol		chebi:90576		formula	C3H5O3R3
chebi:123328				4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione		InChI=1S/C18H17N3O4S/c1-22-13-5-3-11(9-15(13)23-2)17-19-20-18(26)21(17)12-4-6-14-16(10-12)25-8-7-24-14/h3-6,9-10H,7-8H2,1-2H3,(H,20,26)	COC1=C(C=C(C=C1)C2=NNC(=S)N2C3=CC4=C(C=C3)OCCO4)OC	BKKSNCRYGVQVQL-UHFFFAOYSA-N	C18H17N3O4S	371.412				lincs	LSM-34771;	;formula	C18H17N3O4S
chebi:98785				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		CN1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	InChI=1S/C27H31N3O7/c1-29-6-8-30(9-7-29)25(32)13-18-12-20-19-11-17(3-5-21(19)37-26(20)24(14-31)36-18)28-27(33)16-2-4-22-23(10-16)35-15-34-22/h2-5,10-11,18,20,24,26,31H,6-9,12-15H2,1H3,(H,28,33)/t18-,20+,24+,26-/m1/s1	509.552	WXTNJIBEBHTDAA-SNXCTZGFSA-N	C27H31N3O7				lincs	LSM-10164;	;formula	C27H31N3O7
chebi:109464				2-[(3-methyl-2,4-dioxo-5-thiazolidinyl)amino]benzoic acid		XVBCBEUDXRDOLG-UHFFFAOYSA-N	InChI=1S/C11H10N2O4S/c1-13-9(14)8(18-11(13)17)12-7-5-3-2-4-6(7)10(15)16/h2-5,8,12H,1H3,(H,15,16)	266.275	C11H10N2O4S	CN1C(=O)C(SC1=O)NC2=CC=CC=C2C(=O)O				lincs	LSM-20861;	;formula	C11H10N2O4S
chebi:49206				(1xi,4xi,5xi)-guaia-6,9-diene		1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,6,8a-hexahydroazulene	(1xi,4xi,5xi)-guaia-6,9-diene	C15H24	CC(C)C1=CC2C(C)CCC2C(C)=CC1	RCMUGHFHXFHKNW-UHFFFAOYSA-N	InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3	7-isopropyl-1,4-dimethyl-1,2,3,3a,6,8a-hexahydroazulene	204.35106				formula	C15H24
chebi:67909				rel-2alpha,3alpha,23-trihydroxy-19-oxo-18,19-seco-urs-11,13(18)-dien-28-oic acid		rel-(2S,4aS,4bR,6aR,7R,8S,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3R)-3-methyl-4-oxopentyl]-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b-tetradecahydrochrysene-2-carboxylic acid	C[C@H](CC[C@@]1(CC[C@]2(C)C(C=C[C@@H]3[C@@]4(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]23C)=C1)C(O)=O)C(C)=O	InChI=1S/C30H46O6/c1-18(19(2)32)9-12-30(25(35)36)14-13-28(5)20(15-30)7-8-23-26(3)16-21(33)24(34)27(4,17-31)22(26)10-11-29(23,28)6/h7-8,15,18,21-24,31,33-34H,9-14,16-17H2,1-6H3,(H,35,36)/t18-,21-,22-,23-,24-,26+,27+,28-,29-,30+/m1/s1	502.68260	GASVCOQAHAIPDZ-GUFPWPFYSA-N	C30H46O6		chebi:51867	chebi:35871		pmid	21384845;	;formula	C30H46O6
chebi:106922				4,4,4-trifluoro-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		ZWQRBFIYGZIGKO-ZUVQJFRASA-N	InChI=1S/C29H46F3N3O5/c1-6-14-34(5)18-26-20(2)17-35(21(3)19-36)28(38)24-16-23(33-27(37)12-13-29(30,31)32)10-11-25(24)40-22(4)9-7-8-15-39-26/h10-11,16,20-22,26,36H,6-9,12-15,17-19H2,1-5H3,(H,33,37)/t20-,21-,22+,26-/m1/s1	573.689	C29H46F3N3O5	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H](CCCCO1)C)[C@H](C)CO)C		chebi:24995		lincs	LSM-18276;	;formula	C29H46F3N3O5
chebi:42396				4-ethylpiperidine		4-ETHYLPIPERIDINE	C7H15N	[H]N1C([H])([H])C([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H]	4-ethylpiperidine	113.20074	InChI=1S/C7H15N/c1-2-7-3-5-8-6-4-7/h7-8H,2-6H2,1H3	KWHPWBXOLZTZMJ-UHFFFAOYSA-N				pdbechem	EPI;	;formula	C7H15N
chebi:50360				(-)-1,2-campholide		168.23284	InChI=1S/C10H16O2/c1-9(2)7-4-5-10(9,3)12-8(11)6-7/h7H,4-6H2,1-3H3/t7-,10-/m1/s1	(1R,5R)-1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one	AXRMSBLBSHJLGO-GMSGAONNSA-N	CC1(C)[C@@H]2CC[C@@]1(C)OC(=O)C2	C10H16O2		chebi:488		beilstein	3824;	;formula	C10H16O2
chebi:80590				Atropaldehyde		C=C(C=O)c1ccccc1	InChI=1S/C9H8O/c1-8(7-10)9-5-3-2-4-6-9/h2-7H,1H2	132.15920	ZFBRJUBOJXNIQM-UHFFFAOYSA-N	2-Phenylpropenal	C9H8O		chebi:25973		kegg	C16592;	;formula	C9H8O
chebi:6414				Leu-Gly-Pro		InChI=1S/C13H23N3O4/c1-8(2)6-9(14)12(18)15-7-11(17)16-5-3-4-10(16)13(19)20/h8-10H,3-7,14H2,1-2H3,(H,15,18)(H,19,20)/t9-,10-/m0/s1	YFBBUHJJUXXZOF-UWVGGRQHSA-N	C13H23N3O4	285.340	CC(C)C[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(O)=O	Leu-Gly-Pro		chebi:16670		kegg	C01833;	;formula	C13H23N3O4
chebi:104513				4-fluoro-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		NMVKSNPKIBDAFP-VVBPWWLESA-N	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C	C24H30FN3O4	443.512	InChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-10-9-19(27-23(29)17-5-7-18(25)8-6-17)11-20(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16+,22+/m1/s1		chebi:24995		lincs	LSM-15877;	;formula	C24H30FN3O4
chebi:100092				(2R,3S,4R)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide		C21H22FN3O2	CCCNC(=O)N1[C@H]([C@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CC=CC=C3F)CO	367.417	NYKFFZXKZNVNOG-UFYCRDLUSA-N	InChI=1S/C21H22FN3O2/c1-2-11-24-21(27)25-18(12-23)20(19(25)13-26)15-9-7-14(8-10-15)16-5-3-4-6-17(16)22/h3-10,18-20,26H,2,11,13H2,1H3,(H,24,27)/t18-,19-,20-/m0/s1				lincs	LSM-11471;	;formula	C21H22FN3O2
chebi:50682				methotrexate monosodium		C20H21N8NaO5	BKBBTCORRZMASO-ZOWNYOTGSA-M	C20H21N8O5.Na	sodium (2S)-4-carboxy-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)butanoate	[Na+].CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C([O-])=O	476.42143	InChI=1S/C20H22N8O5.Na/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);/q;+1/p-1/t13-;/m0./s1				beilstein	50682;	;formula	C20H21N8NaO5	C20H21N8O5.Na
chebi:62363				propyl beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranoside		propyl beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranoside	QTMQVNFNZKBWCG-YBWDPCNVSA-N	propyl (1-thio-beta-D-mannopyranosyl)-(1->2)-(2-deoxy-2-thio-beta-D-mannopyranosyl)-(1->2)-beta-D-mannopyranoside	InChI=1S/C21H38O15S/c1-2-3-32-19-17(14(29)11(26)7(4-22)33-19)36-20-18(15(30)12(27)8(5-23)34-20)37-21-16(31)13(28)10(25)9(6-24)35-21/h7-31H,2-6H2,1H3/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19-,20+,21+/m1/s1	562.58200	C21H38O15S	CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	propyl (beta-D-mannopyranosyl)-(1->2)-(2-deoxy-2-thio-beta-D-mannopyranosyl)-(1->2)-beta-D-mannopyranoside				pmid	18543264;	;formula	C21H38O15S;	;reaxys	19117346
chebi:119750				N-[[(4S,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide		C22H29FN2O6S2	COMCBBHOXAZBGZ-GCKMJXCFSA-N	InChI=1S/C22H29FN2O6S2/c1-15-12-25(16(2)14-26)33(29,30)22-10-7-18(17-5-8-19(23)9-6-17)11-20(22)31-21(15)13-24(3)32(4,27)28/h5-11,15-16,21,26H,12-14H2,1-4H3/t15-,16+,21+/m0/s1	500.607	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO				lincs	LSM-31194;	;formula	C22H29FN2O6S2
chebi:84260				ethyl phenylglyoxylate		ethyl oxo(phenyl)acetate	ethyl oxophenylacetate	CCOC(=O)C(=O)c1ccccc1	phenyl glyoxylic acid ethyl ester	178.18460	C10H10O3	QKLCQKPAECHXCQ-UHFFFAOYSA-N	InChI=1S/C10H10O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3	ethyl 2-oxo-2-phenylacetate	ethyl benzoylformate		chebi:23990		cas	1603-79-8;	;reaxys	1072921;	;formula	C10H10O3;	;pmid	25518943
chebi:51310				futalosine		414.36898	InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)/t12-,14-,15-,18-/m1/s1	VEDWXCWBMDQNCV-SCFUHWHPSA-N	3-{3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydrofuran-2-yl]propanoyl}benzoic acid	C19H18N4O7	O[C@@H]1[C@@H](CCC(=O)c2cccc(c2)C(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O		chebi:24844		kegg	C16999;	;formula	C19H18N4O7
chebi:60843				(2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid		(2R,3R)-2-amino-2,3-dihydro-3-hydroxybenzoic acid	InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m1/s1	N[C@H]1[C@H](O)C=CC=C1C(O)=O	155.15130	(5R,6R)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid	C7H9NO3	XBTXTLKLSHACSS-PHDIDXHHSA-N		chebi:60841		formula	C7H9NO3
chebi:92529				2-(4-chlorophenyl)-4-(ethylthio)-6-(1-pyrrolidinyl)pyrimidine		InChI=1S/C16H18ClN3S/c1-2-21-15-11-14(20-9-3-4-10-20)18-16(19-15)12-5-7-13(17)8-6-12/h5-8,11H,2-4,9-10H2,1H3	C16H18ClN3S	319.854	CCSC1=NC(=NC(=C1)N2CCCC2)C3=CC=C(C=C3)Cl	ZXEOCKPUJOLSPH-UHFFFAOYSA-N		chebi:35683		lincs	LSM-2663;	;formula	C16H18ClN3S
chebi:71709				phosphatidylethanolamine 30:5		C35H60NO8P	PE(30:5)	PE 30:5	phosphatidylethanolamine(30:5)	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O		chebi:64612		formula	C35H60NO8P
chebi:101342				(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyridin-4-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCCC5=CC=NC=C5	VJIZUSRNHDZCJF-QHKNHCAJSA-N	InChI=1S/C34H35N5O3S/c1-34(2,3)43(42)39-22-28-20-29(33(41)37-16-12-23-10-14-36-15-11-23)38-32(31(28)30(39)13-17-40)27-9-5-8-26(19-27)25-7-4-6-24(18-25)21-35/h4-11,14-15,18-20,30,40H,12-13,16-17,22H2,1-3H3,(H,37,41)/t30-,43-/m1/s1	593.741	C34H35N5O3S		chebi:18379		lincs	LSM-12707;	;formula	C34H35N5O3S
chebi:4916		chebi:65872		eugeniin		Tellimagrandin II	JCGHAEBIBSEQAD-UUUCSUBKSA-N	InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1	Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1	1,2,3-trigalloyl-4,6-hexahydroxydiphenoyl beta-D-glucopyranose	C41H30O26	(11aR,13S,14R,15S,15aR)-2,3,4,5,6,7-hexahydroxy-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecine-13,14,15-triyl tris(3,4,5-trihydroxybenzoate)	Eugeniin	938.66130	beta-D-Glucopyranose,cyclic4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate)1,2,3-tris(3,4,5-trihydroxybenzoate)	Cornustannin 2		chebi:37576	chebi:22798	chebi:25000		wikipedia	Tellimagrandin_II;	;kegg	C10224;	;hmdb	HMDB39265;	;formula	938.66130	C41H30O26;	;cas	58970-75-5;	;reaxys	9038164;	;knapsack	C00002920;	;pmid	11259565	10737184	14599517	8476228	20922478
chebi:89551				5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-O-methyl-O-sulphate		KDFRMSXAKYPTNJ-UHFFFAOYSA-N	InChI=1S/C12H14O9S/c13-9-4-7(3-8-1-2-11(14)21-8)5-10(12(9)15)19-6-20-22(16,17)18/h4-5,8,13,15H,1-3,6H2,(H,16,17,18)	C12H14O9S	334.301	{2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxymethoxy}sulfonic acid	C=1(C=C(C=C(C1O)O)CC2OC(CC2)=O)OCOS(=O)(=O)O		chebi:38757		hmdb	HMDB60029;	;pmid	22827565;	;formula	C12H14O9S
chebi:112449				10-[(2,4-dimethoxyphenyl)methylidene]-9-anthracenone		C23H18O3	342.388	COC1=CC(=C(C=C1)C=C2C3=CC=CC=C3C(=O)C4=CC=CC=C42)OC	AYGPZQNRASPMIC-UHFFFAOYSA-N	InChI=1S/C23H18O3/c1-25-16-12-11-15(22(14-16)26-2)13-21-17-7-3-5-9-19(17)23(24)20-10-6-4-8-18(20)21/h3-14H,1-2H3				lincs	LSM-23861;	;formula	C23H18O3
chebi:28859		chebi:20638	chebi:2712		5alpha-androstane		5alpha-androstane	QZLYKIGBANMMBK-UGCZWRCOSA-N	Androstane	5alpha-Androstane	C19H32	InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17+,18+,19+/m1/s1	[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CC2	260.45738		chebi:35509		cas	438-22-2;	;kegg	C01554;	;formula	C19H32;	;lipid_maps_instance	LMST02020056;	;beilstein	2043119;	;pmid	13749674
chebi:81339				arcapillin		360.31480	2-(2,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one	InChI=1S/C18H16O8/c1-23-13-4-8(9(19)5-10(13)20)12-6-11(21)16-14(26-12)7-15(24-2)18(25-3)17(16)22/h4-7,19-20,22H,1-3H3	COc1cc(c(O)cc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1	IZWKTABKAJGBFW-UHFFFAOYSA-N	C18H16O8	2',4',5-trihydroxy-5',6,7-trimethoxyflavone		chebi:27124		wikipedia	Arcapillin;	;kegg	C17787;	;formula	C18H16O8;	;lipid_maps_instance	LMPK12111282;	;cas	83162-82-7;	;reaxys	6074920;	;knapsack	C00003938;	;pmid	23435948	16011282	12774401
chebi:86643				gamma-D-galactonolactone		SXZYCXMUPBBULW-SOOFDHNKSA-N	178.04773803999998	C6H10O6	(3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-tetrahydrofuran-2-one	(3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-oxolan-2-one	InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5?/m1/s1	C1([C@@H]([C@H](C(O1)=O)O)O)[C@@H](CO)O		chebi:37581		formula	C6H10O6
chebi:112386				N-(1,3-benzodioxol-5-yl)-3-(1-ethyl-5-methyl-4-pyrazolyl)-4,5-dihydroisoxazole-5-carboxamide		InChI=1S/C17H18N4O4/c1-3-21-10(2)12(8-18-21)13-7-16(25-20-13)17(22)19-11-4-5-14-15(6-11)24-9-23-14/h4-6,8,16H,3,7,9H2,1-2H3,(H,19,22)	C17H18N4O4	CCN1C(=C(C=N1)C2=NOC(C2)C(=O)NC3=CC4=C(C=C3)OCO4)C	DURVLQNUNLKPFW-UHFFFAOYSA-N	342.350				lincs	LSM-23798;	;formula	C17H18N4O4
chebi:128953				4-[(3aR,4S,9bR)-1-[1,3-benzodioxol-5-yl(oxo)methyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		InChI=1S/C27H23N3O4/c28-13-16-1-3-17(4-2-16)18-5-7-22-21(11-18)26-20(23(14-31)29-22)9-10-30(26)27(32)19-6-8-24-25(12-19)34-15-33-24/h1-8,11-12,20,23,26,29,31H,9-10,14-15H2/t20-,23-,26-/m1/s1	KDZDGXJIHOWGHH-ROSOWXQZSA-N	C1CN([C@@H]2[C@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=C(C=C4)C#N)CO)C(=O)C5=CC6=C(C=C5)OCO6	C27H23N3O4	453.490				lincs	LSM-40505;	;formula	C27H23N3O4
chebi:96614				2-[[[(2R,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)CC3=CC=CC=C3C(=O)O)Br)[C@@H](C)CO	506.390	NTJUTHLQVNPFFN-SIFCLUCFSA-N	InChI=1S/C23H28BrN3O5/c1-14-10-27(15(2)13-28)22(29)19-8-17(24)9-25-21(19)32-20(14)12-26(3)11-16-6-4-5-7-18(16)23(30)31/h4-9,14-15,20,28H,10-13H2,1-3H3,(H,30,31)/t14-,15+,20+/m1/s1	C23H28BrN3O5		chebi:22723		lincs	LSM-7993;	;formula	C23H28BrN3O5
chebi:17803		chebi:12889	chebi:20925	chebi:4272		dehydro-D-arabinono-1,4-lactone		146.09814	C5H6O5	(5R)-3,4-dihydroxy-5-(hydroxymethyl)furan-2(5H)-one	OC[C@H]1OC(=O)C(O)=C1O	D-erythro-ascorbic acid	InChI=1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/t2-/m1/s1	ZZZCUOFIHGPKAK-UWTATZPHSA-N	(5R)-3,4-Dihydroxy-5-(hydroxymethyl)furan-2(5H)-one		chebi:37581		kegg	C06316;	;formula	C5H6O5;	;beilstein	82335;	;reaxys	82335;	;metacyc	CPD-1789;	;pmid	20815349
chebi:70972				6-O-methylinosine		UQQHOWKTDKKTHO-IOSLPCCCSA-N	InChI=1S/C11H14N4O5/c1-19-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1	COc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	6-methoxy-9-(beta-D-ribofuranosyl)-9H-purine	282.25270	(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methoxy-9H-purin-9-yl)tetrahydrofuran-3,4-diol	C11H14N4O5		chebi:24844		reaxys	42870;	;formula	C11H14N4O5;	;pmid	22770225
chebi:92063				2-[(3,4,5-trihydroxyphenyl)methylidene]propanedinitrile		InChI=1S/C10H6N2O3/c11-4-7(5-12)1-6-2-8(13)10(15)9(14)3-6/h1-3,13-15H	202.167	C10H6N2O3	YZOFLYUAQDJWKV-UHFFFAOYSA-N	C1=C(C=C(C(=C1O)O)O)C=C(C#N)C#N				lincs	LSM-2054;	;formula	C10H6N2O3
chebi:101859				N-[(2R,3S)-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]benzamide		C[C@H](CN([C@@H](C)CO)C(=O)C1=CC=CC=C1)[C@@H](CN(C)CC2=CC3=C(C=C2)OCO3)OC	InChI=1S/C25H34N2O5/c1-18(13-27(19(2)16-28)25(29)21-8-6-5-7-9-21)24(30-4)15-26(3)14-20-10-11-22-23(12-20)32-17-31-22/h5-12,18-19,24,28H,13-17H2,1-4H3/t18-,19+,24-/m1/s1	RDQYWFNTQPCNSM-YDIMBITNSA-N	C25H34N2O5	442.549				lincs	LSM-13220;	;formula	C25H34N2O5
chebi:7573				nilutamide		Nilutamide	C12H10F3N3O4	5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione	317.22070	nilutamida	Nilandron	CC1(C)NC(=O)N(C1=O)c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O	InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)	XWXYUMMDTVBTOU-UHFFFAOYSA-N	nilutamide	nilutamidum	5,5-Dimethyl-3-(alpha,alpha,alpha-trifluoro-4-nitro-m-tolyl)hydantoin				wikipedia	Nilutamide;	;beilstein	841906;	;lincs	LSM-2513;	;kegg	C08164	D00965;	;formula	C12H10F3N3O4;	;drugbank	DB00665;	;cas	63612-50-0;	;patent	DE2649925	US4097578
chebi:103841				N-[4-methyl-5-[2-(2-pyridinylamino)-4-thiazolyl]-2-thiazolyl]acetamide		C14H13N5OS2	NSRZLORKVVVKSA-UHFFFAOYSA-N	331.419	InChI=1S/C14H13N5OS2/c1-8-12(22-14(16-8)17-9(2)20)10-7-21-13(18-10)19-11-5-3-4-6-15-11/h3-7H,1-2H3,(H,15,18,19)(H,16,17,20)	CC1=C(SC(=N1)NC(=O)C)C2=CSC(=N2)NC3=CC=CC=N3		chebi:22160		lincs	LSM-15191;	;formula	C14H13N5OS2
chebi:116440				1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(2-oxolanylmethyl)thiourea		C21H28N4O4S	WDKMWWJAYFRUHV-UHFFFAOYSA-N	InChI=1S/C21H28N4O4S/c1-24(2)5-6-25(21(30)22-11-16-4-3-7-27-16)12-15-8-14-9-18-19(29-13-28-18)10-17(14)23-20(15)26/h8-10,16H,3-7,11-13H2,1-2H3,(H,22,30)(H,23,26)	432.538	CN(C)CCN(CC1=CC2=CC3=C(C=C2NC1=O)OCO3)C(=S)NCC4CCCO4				lincs	LSM-27894;	;formula	C21H28N4O4S
chebi:59156				4-isopropyl-1-methylenecyclohexane		138.24990	1-isopropyl-4-methylenecyclohexane	C10H18	1-methylidene-4-(propan-2-yl)cyclohexane	InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h8,10H,3-7H2,1-2H3	1-(1-methylethyl)-4-methylenecyclohexane	4-methylene-1-(propan-2-yl)cyclohexane	CC(C)C1CCC(=C)CC1	CEWQMRMCIKPUIK-UHFFFAOYSA-N	1(7)-P-menthene				beilstein	1920805;	;cas	1124-24-9;	;gmelin	405792;	;pmid	16780354;	;formula	C10H18
chebi:89098				PC(20:1(11Z)/22:1(13Z))		GPCho(20:1w9/22:1w9)	GPCho(42:2)	Phosphatidylcholine(20:1n9/22:1n9)	PC(20:1/22:1)	1-Eicosenoyl-2-erucoyl-sn-glycero-3-phosphocholine	Lecithin	PC(20:1n9/22:1n9)	Phosphatidylcholine(20:1w9/22:1w9)	Phosphatidylcholine(20:1/22:1)	PC(42:2)	(2-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(11Z)-icos-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h20-23,48H,6-19,24-47H2,1-5H3/b22-20-,23-21-/t48-/m1/s1	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	MUFCWCXVLIXBJC-PIUCSNMVSA-N	Phosphatidylcholine(42:2)	C50H96NO8P	PC(20:1w9/22:1w9)	GPCho(20:1/22:1)	PC aa C42:2	GPCho(20:1n9/22:1n9)	870.275		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08316;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H96NO8P;	;pmid	24023812
chebi:53233				3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide		Thiazolyl blue	3-(4,5-dimethylthiazole-2-yl)-2,5-diphenyltetrazolium bromide	[Br-].Cc1nc(sc1C)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1	TMCHB	C18H16BrN5S	MTT	AZKSAVLVSZKNRD-UHFFFAOYSA-M	3-(4,5-Dimethylthiazolyl)-2,5-diphenyltetrazolium bromide	3-(4,5-Dimethylthiazolyl-2)-2,5-diphenyltetrazolium bromide	InChI=1S/C18H16N5S.BrH/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16;/h3-12H,1-2H3;1H/q+1;/p-1	Thiazolyl blue tetrazolium bromide	MMT Tetrazolium	Methylthiazoletetrazolium	3-(4,5-dimethyl-1,3-thiazol-2-yl)-2,5-diphenyl-2H-tetrazol-3-ium bromide	Thiazolyl Blue Monotetrazolium	2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,5-diphenyl-2H-tetrazol-3-ium bromide	414.32200				cas	298-93-1;	;beilstein	3825277;	;pmid	23275136	14693038	23262421	7538090	23656417	23468003	23379693	23266052	23296098	23578702	23660215	11164558	23416182	23543357	23388083	23465060	23531555	9895235	23399301	7994925	11479950;	;formula	C18H16BrN5S
chebi:59899				3-nitropropanoate		3-nitropropionate	WBLZUCOIBUDNBV-UHFFFAOYSA-M	[O-]C(=O)CC[N+]([O-])=O	3-nitropropanoate	118.06820	3-nitropropanoate(1-)	3-nitropropanoate anion	3-nitropropionate(1-)	3-nitropropionate anion	C3H4NO4	InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/p-1		chebi:35757		formula	C3H4NO4
chebi:31525				Dubiusine		Dubiusine	445.463	InChI=1S/C23H27NO8/c1-11(25)7-19(27)31-17-9-14-15(10-16(17)29-4)23(28)32-22-18(30-12(2)26)8-13-5-6-24(3)21(13)20(14)22/h8-11,18,20-22,25H,5-7H2,1-4H3/t11?,18-,20-,21+,22+/m0/s1	FBWQZJWDTGIERI-MIYFKOFASA-N	COc1cc2C(=O)O[C@@H]3[C@@H](OC(C)=O)C=C4CCN(C)[C@H]4[C@@H]3c2cc1OC(=O)CC(C)O	C23H27NO8				kegg	C12240;	;formula	C23H27NO8
chebi:86924				Pinoresinol diacetate		CC(=O)OC=1C=CC(=CC1OC)C2C3COC(C=4C=CC(=C(C4)OC)OC(C)=O)C3CO2	442.16276779199995	KABPASQHFAUTDF-UHFFFAOYSA-N	C24H26O8	InChI=1S/C24H26O8/c1-13(25)31-19-7-5-15(9-21(19)27-3)23-17-11-30-24(18(17)12-29-23)16-6-8-20(32-14(2)26)22(10-16)28-4/h5-10,17-18,23-24H,11-12H2,1-4H3				formula	C24H26O8
chebi:130610				(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		540.697	IKGSUPSSSGZUEK-NTWBYJAHSA-N	InChI=1S/C33H40N4O3/c1-24-20-37(25(2)23-38)33(39)30-18-27(10-9-17-35(3)4)19-34-32(30)40-31(24)22-36(5)21-26-13-15-29(16-14-26)28-11-7-6-8-12-28/h6-8,11-16,18-19,24-25,31,38H,17,20-23H2,1-5H3/t24-,25+,31-/m0/s1	C33H40N4O3	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO				lincs	LSM-42159;	;formula	C33H40N4O3
chebi:119587				LSM-31033		BANHLTBDTXCVOB-AZSVPQILSA-N	C29H39N3O6S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)CN4CCOCC4)[C@H](C)CO	InChI=1S/C29H39N3O6S/c1-22-18-32(23(2)21-33)39(35,36)28-12-11-25(10-9-24-7-5-4-6-8-24)17-26(28)38-27(22)19-30(3)29(34)20-31-13-15-37-16-14-31/h4-12,17,22-23,27,33H,13-16,18-21H2,1-3H3/t22-,23-,27-/m1/s1	557.704				lincs	LSM-31033;	;formula	C29H39N3O6S
chebi:57977				bilirubin(2-)		bilirubin	InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b26-13-,27-14-	582.64630	C33H34N4O6	CC1=C(C=C)\\C(NC1=O)=C\\c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C	2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl-1,10,19,22,23,24-hexahydro-21H-biline-8,12-dipropanoate	BPYKTIZUTYGOLE-IFADSCNNSA-L	bilirubin dianion		chebi:28965		beilstein	4083310;	;formula	C33H34N4O6
chebi:132014				S-decanoyl-4'-phosphopantetheine(2-)		capryl-4-phosphopantetheine(2-)	S-capryl-4-phosphopantetheine(2-)	C21H39N2O8PS	N-[2-(decanoylsulfanyl)ethyl]-N(3)-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-beta-alaninamide	decanoyl-4'-phosphopantetheine	C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCCCC	510.584	WBQLWGUAQDSZRE-IBGZPJMESA-L	InChI=1S/C21H41N2O8PS/c1-4-5-6-7-8-9-10-11-18(25)33-15-14-22-17(24)12-13-23-20(27)19(26)21(2,3)16-31-32(28,29)30/h19,26H,4-16H2,1-3H3,(H,22,24)(H,23,27)(H2,28,29,30)/p-2/t19-/m0/s1		chebi:132023		pmid	18799520;	;formula	C21H39N2O8PS
chebi:70240		chebi:3351		Candimine		InChI=1S/C18H19NO6/c1-19-4-3-8-5-10(20)15-12(14(8)19)9-6-11-16(24-7-23-11)17(22-2)13(9)18(21)25-15/h5-6,10,12,14-15,20H,3-4,7H2,1-2H3/t10-,12-,14+,15+/m0/s1	C18H19NO6	[H][C@]12OC(=O)c3c(OC)c4OCOc4cc3[C@@]1([H])[C@]1([H])N(C)CCC1=C[C@@H]2O	(5S,5aS,12bS,12cS)-5-Hydroxy-8-methoxy-1-methyl-2,3,5,5a,12b,12c-hexahydro[1,3]dioxolo[6,7]isochromeno[3,4-g]indol-7(1H)-one	OLGJGNBIBXKMJN-OBCWZRDOSA-N	Candimine	345.34660				cas	24585-19-1;	;kegg	C08520;	;knapsack	C00001564;	;pmid	21105684;	;formula	C18H19NO6
chebi:51723				ynone		C3OR2	[*]C#CC([*])=O	52.03150	ynones		chebi:73474	chebi:51721		formula	C3OR2
chebi:93072				N-(2,4-dimethylphenyl)-N'-(2-furanylmethylideneamino)butanediamide		313.352	CC1=CC(=C(C=C1)NC(=O)CCC(=O)NN=CC2=CC=CO2)C	CSEQFIHKUHSYPC-UHFFFAOYSA-N	C17H19N3O3	InChI=1S/C17H19N3O3/c1-12-5-6-15(13(2)10-12)19-16(21)7-8-17(22)20-18-11-14-4-3-9-23-14/h3-6,9-11H,7-8H2,1-2H3,(H,19,21)(H,20,22)		chebi:13248		lincs	LSM-3363;	;formula	C17H19N3O3
chebi:81308				Allocholic acid		InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1	C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C24H40O5	3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholanoic acid	Allocholate	BHQCQFFYRZLCQQ-PGHAKIONSA-N	408.57140		chebi:3098		cas	2464-18-8;	;kegg	C17737;	;formula	C24H40O5
chebi:129311				(4-fluorophenyl)-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(4-oxanylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		C29H34FN3O4	YGYSTBHWEFBZQP-RUZDIDTESA-N	InChI=1S/C29H34FN3O4/c1-31-24-13-22(36-2)7-8-23(24)26-27(31)25(15-34)33(28(35)20-3-5-21(30)6-4-20)18-29(26)16-32(17-29)14-19-9-11-37-12-10-19/h3-8,13,19,25,34H,9-12,14-18H2,1-2H3/t25-/m1/s1	507.597	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)CC5CCOCC5)C(=O)C6=CC=C(C=C6)F)CO				lincs	LSM-40862;	;formula	C29H34FN3O4
chebi:32297				Vinpocetine		Vinpocetine	C22H26N2O2				cas	42971-09-5;	;kegg	D01371;	;formula	C22H26N2O2
chebi:100983				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCCC4=CC=CC=C4	TVZJESBMTOHXDE-YZBYQZESSA-N	C23H28N2O6S	InChI=1S/C23H28N2O6S/c1-32(28,29)25-16-7-8-20-18(11-16)19-12-17(30-21(14-26)23(19)31-20)13-22(27)24-10-9-15-5-3-2-4-6-15/h2-8,11,17,19,21,23,25-26H,9-10,12-14H2,1H3,(H,24,27)/t17-,19-,21+,23+/m1/s1	460.545		chebi:35358		lincs	LSM-12356;	;formula	C23H28N2O6S
chebi:92938				N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholinyl)-9-(3-thiophenyl)-6-purinamine		C1COCCN1C2=NC3=C(C(=N2)NCC4=NC5=CC=CC=C5N4)N=CN3C6=CSC=C6	432.503	C21H20N8OS	InChI=1S/C21H20N8OS/c1-2-4-16-15(3-1)24-17(25-16)11-22-19-18-20(29(13-23-18)14-5-10-31-12-14)27-21(26-19)28-6-8-30-9-7-28/h1-5,10,12-13H,6-9,11H2,(H,24,25)(H,22,26,27)	NIFSAJKTGRRAOJ-UHFFFAOYSA-N		chebi:35666		lincs	LSM-3191;	;formula	C21H20N8OS
chebi:124340				1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C32H44N4O6	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CN(C)CC5CCCCC5)[C@H](C)CO	580.716	InChI=1S/C32H44N4O6/c1-21-16-36(22(2)19-37)31(38)14-24-13-25(33-32(39)34-26-10-12-28-29(15-26)41-20-40-28)9-11-27(24)42-30(21)18-35(3)17-23-7-5-4-6-8-23/h9-13,15,21-23,30,37H,4-8,14,16-20H2,1-3H3,(H2,33,34,39)/t21-,22-,30-/m1/s1	RFZFPTSDEPYSRK-NPKFRGRUSA-N				lincs	LSM-35782;	;formula	C32H44N4O6
chebi:67822				gustastatin		FHOVJOXBAHBKGJ-UHFFFAOYSA-N	InChI=1S/C31H40O9/c1-6-8-10-12-22(32)14-20-16-24(37-3)18-26(34)28(20)31(36)40-25-17-21(15-23(33)13-11-9-7-2)29(30(35)39-5)27(19-25)38-4/h16-19,34H,6-15H2,1-5H3	556.64390	C31H40O9	CCCCCC(=O)Cc1cc(OC)cc(O)c1C(=O)Oc1cc(CC(=O)CCCCC)c(C(=O)OC)c(OC)c1	[3-methoxy-4-methoxycarbonyl-5-(2-oxoheptyl)phenyl]2-hydroxy-4-methoxy-6-(2-oxoheptyl)benzoate				pmid	21438586;	;formula	C31H40O9
chebi:105086				2-[1,3-benzodioxol-5-yl-[2-(1-benzotriazolyl)-1-oxoethyl]amino]-N-(2-methoxyethyl)-2-thiophen-2-ylacetamide		WZXHULVBRKNQGA-UHFFFAOYSA-N	C24H23N5O5S	InChI=1S/C24H23N5O5S/c1-32-11-10-25-24(31)23(21-7-4-12-35-21)29(16-8-9-19-20(13-16)34-15-33-19)22(30)14-28-18-6-3-2-5-17(18)26-27-28/h2-9,12-13,23H,10-11,14-15H2,1H3,(H,25,31)	493.537	COCCNC(=O)C(C1=CC=CS1)N(C2=CC3=C(C=C2)OCO3)C(=O)CN4C5=CC=CC=C5N=N4				lincs	LSM-16449;	;formula	C24H23N5O5S
chebi:58869				N-(3-ammoniopropyl)-4-ammoniobutanal		InChI=1S/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2/p+2	C7H18N2O	JNZUMEMWAPJNLC-UHFFFAOYSA-P	N-(4-oxobutyl)propane-1,3-diaminium	146.23060	(3-azaniumylpropyl)(4-oxobutyl)azanium	[H]C(=O)CCC[NH2+]CCC[NH3+]	N-(3-aminopropyl)-4-aminobutanal				formula	C7H18N2O
chebi:39699				1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole		C12H15N2O7P	1-alpha-D-ribofuranosyl-1H-benzimidazole 5'-phosphate	[H]O[C@@]1([H])[C@]([H])(O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]1([H])O[H])n1c([H])nc2c([H])c([H])c([H])c([H])c12	1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole	InChI=1S/C12H15N2O7P/c15-10-9(5-20-22(17,18)19)21-12(11(10)16)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15-16H,5H2,(H2,17,18,19)/t9-,10-,11-,12+/m1/s1	YPYFPLLZCVEYCS-KKOKHZNYSA-N	330.23054				pdbechem	1RB;	;formula	C12H15N2O7P
chebi:28528		chebi:1633	chebi:20166		3-oxodecanoyl-CoA		3-ketodecanoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxodecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}	3-oxodecanoyl-coenzyme A	InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26+,30-/m1/s1	AZCVXMAPLHSIKY-HSJNEKGZSA-N	935.76824	3-Oxodecanoyl-CoA	3-ketodecanoyl-coenzyme A	CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C31H52N7O18P3S		chebi:15489		kegg	C05265;	;hmdb	HMDB03939;	;metacyc	CPD0-2123;	;formula	C31H52N7O18P3S;	;pmid	344310
chebi:89943				(E)-2-Penten-1-ol		C5H10O	InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3-	BTSIZIIPFNVMHF-ARJAWSKDSA-N	(E)-2-pentenol	(E)-2-penten-1-ol	86.132	2-(E)-Penten-1-ol	trans-2-Pentenol	2-Penten-1-ol	(2Z)-pent-2-en-1-ol	CC/C=C\\CO	Pent-2(E)-enol		chebi:30879		cas	1576-96-1;	;hmdb	HMDB31604;	;pmid	17314143;	;formula	C5H10O
chebi:130107				LSM-41657		InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-11-16(12-24)5-7-19(18)30-10-9-17-6-8-20(29-4)21(31-17)14-26(3)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17-,20+,21+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C	C23H31N3O5	429.510	QSJJIXXWPSYZRO-YHEJVBIMSA-N		chebi:24995		lincs	LSM-41657;	;formula	C23H31N3O5
chebi:112741				1-(2-furanylmethyl)-N-[2-(methylthio)-1,3-benzothiazol-6-yl]-5-oxo-3-pyrrolidinecarboxamide		C18H17N3O3S2	387.479	CSC1=NC2=C(S1)C=C(C=C2)NC(=O)C3CC(=O)N(C3)CC4=CC=CO4	InChI=1S/C18H17N3O3S2/c1-25-18-20-14-5-4-12(8-15(14)26-18)19-17(23)11-7-16(22)21(9-11)10-13-3-2-6-24-13/h2-6,8,11H,7,9-10H2,1H3,(H,19,23)	NMEKSKJYUMLFBG-UHFFFAOYSA-N				lincs	LSM-24151;	;formula	C18H17N3O3S2
chebi:103269				LSM-14613		InChI=1S/C27H28FN5O3/c1-2-3-19-6-9-23-24-21(14-32(23)27(19)36)22(15-34)25(33(24)13-18-10-29-16-30-11-18)26(35)31-12-17-4-7-20(28)8-5-17/h2-11,16,21-22,24-25,34H,12-15H2,1H3,(H,31,35)/t21-,22-,24+,25-/m1/s1	C27H28FN5O3	CC=CC1=CC=C2[C@@H]3[C@H](CN2C1=O)[C@H]([C@@H](N3CC4=CN=CN=C4)C(=O)NCC5=CC=C(C=C5)F)CO	489.542	LGAKJZSEUNBQTH-YQIMAOPZSA-N		chebi:22475		lincs	LSM-14613;	;formula	C27H28FN5O3
chebi:15720		chebi:20807	chebi:2326	chebi:12265		8-[(1R,2R)-3-oxo-2-\{(Z)-pent-2-en-1-yl\}cyclopentyl]octanoate		OPC-8:0	CC\\C=C/C[C@@H]1[C@H](CCCCCCCC([O-])=O)CCC1=O	8-[(1R,2R)-3-Oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate	293.42106	BZXZFDKIRZBJEP-GTOOTHNYSA-M	InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m1/s1	8-[(1R,2R)-3-oxo-2-{(2Z)-pent-2-en-1-yl}cyclopentyl]octanoate	C18H29O3	8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoate				kegg	C04780;	;knapsack	C00000366;	;formula	C18H29O3
chebi:106822				N-[(3R,9R,10R)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4	C35H50N4O6	LKIIRWUIYHEPDR-ZYMMPZCLSA-N	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h13-18,20,24-26,28,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26-,32+/m1/s1	622.796		chebi:24995		lincs	LSM-18177;	;formula	C35H50N4O6
chebi:65169				Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0)(1-)		C56H109NO19P	CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC	(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl phosphate	1131.43370	InChI=1S/C56H110NO19P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(60)45(62)55(70)57-40(44(61)41(59)36-34-32-30-28-26-16-14-12-10-8-6-4-2)39-73-77(71,72)76-54-51(68)49(66)48(65)50(67)53(54)75-56-52(69)47(64)46(63)43(38-58)74-56/h40-54,56,58-69H,3-39H2,1-2H3,(H,57,70)(H,71,72)/p-1/t40-,41?,42?,43+,44-,45?,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1	CDDZETQXNQBXOI-TVABIWGSSA-M		chebi:64997		formula	C56H109NO19P
chebi:96759				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		509.621	QVFRXOMYJDWMPT-FGSXEWAUSA-N	InChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)6-5-11-28-19(12-24-25-28)16-34-22(17)14-26(3)35(31,32)21-9-7-20(33-4)8-10-21/h7-10,12,17-18,22,29H,5-6,11,13-16H2,1-4H3/t17-,18+,22+/m1/s1	C23H35N5O6S	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO		chebi:24995		lincs	LSM-8138;	;formula	C23H35N5O6S
chebi:77776				1-\{2-[(4-chlorobenzyl)sulfanyl]-2-(2,4-dichlorophenyl)ethyl\}-1H-imidazole		1-{2-[(4-chlorobenzyl)sulfanyl]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole	397.74900	InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2	C18H15Cl3N2S	AFNXATANNDIXLG-UHFFFAOYSA-N	Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1		chebi:16385	chebi:23697		cas	61318-90-9;	;lincs	LSM-1751;	;kegg	D08535	C08076;	;formula	C18H15Cl3N2S
chebi:27491		chebi:25028	chebi:6425		leukotriene F4		5(S)-Hydroxy-6(R)-S-gamma-glutamylcysteine-7,9-trans-11,14-cis-eicosatetraenoic acid	InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/b7-6-,10-9-,12-11+,16-13+/t21-,22-,23-,24+/m0/s1	PYSODLWHFWCFLV-VJBFNVCUSA-N	L-gamma-glutamyl-S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteine	Leukotriene F4	L-gamma-glutamyl-S-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]-L-cysteine	LTF4	C28H44N2O8S	CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O)[C@@H](O)CCCC(O)=O	Leukotriene F-4	568.72300		chebi:25029		kegg	C06462;	;hmdb	HMDB06465;	;formula	C28H44N2O8S;	;lipid_maps_instance	LMFA03020009;	;cas	83851-42-7;	;pmid	12729612	3923570	6300970
chebi:111464				4-chloro-N-(4-chloro-2-methylphenyl)-5-dithiazolimine		InChI=1S/C9H6Cl2N2S2/c1-5-4-6(10)2-3-7(5)12-9-8(11)13-15-14-9/h2-4H,1H3	277.196	BLHGSVBPZBUAOC-UHFFFAOYSA-N	CC1=C(C=CC(=C1)Cl)N=C2C(=NSS2)Cl	C9H6Cl2N2S2				lincs	LSM-22920;	;formula	C9H6Cl2N2S2
chebi:48577				(Z)-indol-3-ylacetaldoxime		174.19928	C10H10N2O	(1Z)-1H-indol-3-ylacetaldehyde oxime	InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6-	O\\N=C/Cc1c[nH]c2ccccc12	ZLIGRGHTISHYNH-SDQBBNPISA-N		chebi:28311		beilstein	7462913;	;formula	C10H10N2O
chebi:125307				LSM-36778		C22H27ClN2O4	418.915	RGHAJILHAYNMQS-PKOBYXMFSA-N	InChI=1S/C22H27ClN2O4/c23-18-10-8-16(9-11-18)14-24-20(26)13-17-5-2-1-3-7-21(27)29-15-19-6-4-12-25(19)22(17)28/h1-2,8-11,17,19H,3-7,12-15H2,(H,24,26)/t17-,19+/m0/s1	C1C[C@@H]2COC(=O)CCC=CC[C@H](C(=O)N2C1)CC(=O)NCC3=CC=C(C=C3)Cl		chebi:24995		lincs	LSM-36778;	;formula	C22H27ClN2O4
chebi:129595				LSM-41146		WOVPJXMLSNBLNW-STRKUORWSA-N	InChI=1S/C23H31N3O5/c1-15-13-26(3)23(28)18-11-16(12-24)5-7-19(18)30-14-21-20(29-4)8-6-17(31-21)9-10-25(2)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17-,20-,21+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C	C23H31N3O5	429.510		chebi:24995		lincs	LSM-41146;	;formula	C23H31N3O5
chebi:76833				4-hydroxymethamphetamine		SBUQZKJEOOQSBV-QMMMGPOBSA-N	InChI=1S/C10H15NO/c1-8(11-2)7-9-3-5-10(12)6-4-9/h3-6,8,11-12H,7H2,1-2H3/t8-/m0/s1	(+)-4-hydroxymethamphetamine	CN[C@@H](C)Cc1ccc(O)cc1	165.23220	C10H15NO	4-[(2S)-2-(methylamino)propyl]phenol	p-hydroxymethamphetamine				cas	85482-67-3;	;reaxys	3197899;	;formula	C10H15NO;	;pmid	6506759	9210980	24349338	16363483
chebi:128546				(6R,7R,8S)-4-[cyclopropyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(4-methoxyphenyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C24H26N2O4	406.475	InChI=1S/C24H26N2O4/c1-30-19-10-8-16(9-11-19)15-2-4-17(5-3-15)23-20-12-25(24(29)18-6-7-18)13-22(28)26(20)21(23)14-27/h2-5,8-11,18,20-21,23,27H,6-7,12-14H2,1H3/t20-,21+,23+/m0/s1	WAHANFXMDDRLLD-QZNHQXDQSA-N	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5CC5				lincs	LSM-40100;	;formula	C24H26N2O4
chebi:4632				diosphenol		Barosma camphor	168.23284	Buchu camphor	QSIMLPCPCXVYDD-UHFFFAOYSA-N	Buccocamphor	Diosphenol	C10H16O2	InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6,8,11H,4-5H2,1-3H3	2-Hydroxypiperitone	2-hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one	2-Hydroxy-6-isopropyl-3-methyl-2-cyclohexen-1-one	CC(C)C1CCC(C)=C(O)C1=O		chebi:23446	chebi:33823		cas	490-03-9;	;kegg	C09854;	;knapsack	C00003042;	;pmid	23354816;	;formula	C10H16O2
chebi:117979				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]acetamide		441.478	C23H27N3O6	C1C[C@H]([C@H](O[C@@H]1CC(=O)NCC2=CC3=C(C=C2)OCO3)CO)NC(=O)CC4=CN=CC=C4	SPUVHZZOUOXYGN-WAOWUJCRSA-N	InChI=1S/C23H27N3O6/c27-13-21-18(26-23(29)9-15-2-1-7-24-11-15)5-4-17(32-21)10-22(28)25-12-16-3-6-19-20(8-16)31-14-30-19/h1-3,6-8,11,17-18,21,27H,4-5,9-10,12-14H2,(H,25,28)(H,26,29)/t17-,18+,21+/m0/s1				lincs	LSM-29428;	;formula	C23H27N3O6
chebi:31174				adapalene		adapalenum	Differine	C28H28O3	C1C2(CC3CC(CC1C3)C2)C4=C(C=CC(=C4)C5=CC=C6C(=C5)C=CC(=C6)C(=O)O)OC	InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)	412.521	adapaleno	Adaferin	6-(3-adamantan-1-yl-4-methoxyphenyl)naphthalene-2-carboxylic acid	adapalene	LZCDAPDGXCYOEH-UHFFFAOYSA-N	6-(3-(1-Adamantyl)-4-methoxyphenyl)-2-naphthoic acid		chebi:25483	chebi:25384		wikipedia	Adapalene;	;lincs	LSM-37048;	;kegg	D01112;	;formula	C28H28O3;	;drugbank	DB00210;	;cas	106685-40-9;	;patent	EP199636	US4717720;	;pmid	26483036	25016424	12833014	26398439	11594670
chebi:103683				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C26H45N3O6S	527.719	CCCN(C)C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C	ZOEMVRGQCOXOOR-YCFYUYSTSA-N	InChI=1S/C26H45N3O6S/c1-7-13-28(5)17-25-19(2)16-29(20(3)18-30)26(31)23-15-22(27-36(6,32)33)11-12-24(23)35-21(4)10-8-9-14-34-25/h11-12,15,19-21,25,27,30H,7-10,13-14,16-18H2,1-6H3/t19-,20-,21-,25+/m1/s1		chebi:24995		lincs	LSM-15027;	;formula	C26H45N3O6S
chebi:69310				Operculinoside B		OISDMADOIFBDNZ-XIWGVEJXSA-N	C49H84O19	977.17990	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@]([H])([C@H](O)C[C@@]32C)[C@]2(C)CC[C@](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)(O2)C(C)C)C1(C)C	(20S,24S)-20,24-epoxy-24-beta-D-glucopyranosyloxymethyl-3beta,16R-dihydroxydammarane3-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside	InChI=1S/C49H84O19/c1-22(2)49(21-62-41-38(60)35(57)32(54)25(18-50)63-41)16-15-48(8,68-49)31-23-9-10-29-45(5)13-12-30(44(3,4)28(45)11-14-46(29,6)47(23,7)17-24(31)53)66-43-40(37(59)34(56)27(20-52)65-43)67-42-39(61)36(58)33(55)26(19-51)64-42/h22-43,50-61H,9-21H2,1-8H3/t23-,24-,25-,26-,27-,28+,29-,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,45+,46-,47-,48+,49-/m1/s1				pmid	21866900;	;formula	C49H84O19
chebi:68536				1,2-di-cis-vaccenoyl-3-alpha-D-glucosyl-sn-glycerol		KUGPVBSGRBLYEY-XPWNHMMWSA-N	C45H82O10	Glc-DAG-s3	783.12660	1,2-di-O-cis-vaccenoyl-3-O-alpha-D-glucosyl-sn-glycerol	(2S)-3-(alpha-D-glucopyranosyloxy)propane-1,2-diyl (11Z,11'Z)-bis(octadec-11-enoate)	InChI=1S/C45H82O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,38-39,42-46,49-51H,3-12,17-37H2,1-2H3/b15-13-,16-14-/t38-,39-,42-,43+,44-,45+/m1/s1	CCCCCC\\C=C/CCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC\\C=C/CCCCCC		chebi:67149		pmid	21892173;	;formula	C45H82O10
chebi:81421				Spenolimycin		C15H26N2O7	346.37610	InChI=1S/C15H26N2O7/c1-6-5-7(21-4)15(20)14(22-6)23-13-11(19)8(16-2)10(18)9(17-3)12(13)24-15/h5-6,8-14,16-20H,1-4H3/t6-,8-,9+,10+,11+,12-,13-,14+,15+/m1/s1	JXUOVTMVWNHOAJ-XLBYJKOOSA-N	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)C=C3OC)O[C@@H]2[C@H]1O		chebi:17062		cas	95041-97-7;	;kegg	C17970;	;formula	C15H26N2O7
chebi:87658				decanoate ester		decanoate esters	caprate esters	C(CCCCCC)CCC(=O)O*	decanoate ester	n-decanoate esters	C10H19O2R	n-decanoate ester		chebi:35748		pmid	23383323;	;formula	C10H19O2R
chebi:90794				3-acetylchlorophyllide a(2-)		{3-[(3S,4S)-9-acetyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(4-)}magnesate(2-)	C35H32MgN4O6	3-devinyl-3-acetyl-chlorophyllide a	WZDANRYFDYGBNG-QNNMEKCMSA-K	628.958	InChI=1S/C35H35N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-13,15,20H,8-10H2,1-7H3,(H3,36,37,38,39,40,41,42,43);/q-1;+2/p-3/t15-,20-;/m0./s1	C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)C(=C4C)CC)C(=C2C)C(=O)C	3-acetyl-3-devinylchlorophyllide a		chebi:35757		metacyc	CPD-18840;	;formula	C35H32MgN4O6;	;pmid	26088139
chebi:118309				1-[(2R,3R,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-3-(4-fluorophenyl)urea		311.352	PNFPPQXPTKVRON-MCIONIFRSA-N	C15H22FN3O3	InChI=1S/C15H22FN3O3/c16-10-1-3-11(4-2-10)18-15(21)19-13-6-5-12(7-8-17)22-14(13)9-20/h1-4,12-14,20H,5-9,17H2,(H2,18,19,21)/t12-,13-,14+/m1/s1	C1C[C@H]([C@@H](O[C@H]1CCN)CO)NC(=O)NC2=CC=C(C=C2)F				lincs	LSM-29758;	;formula	C15H22FN3O3
chebi:2896				astemizole		astemizolum	Astemison	GXDALQBWZGODGZ-UHFFFAOYSA-N	C28H31FN4O	COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1	458.57030	InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)	1-(4-fluorobenzyl)-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine	1-(p-Fluorobenzyl)-2-((1-(2-(p-methoxyphenyl)ethyl)piperid-4-yl)amino)benzimidazole	astemizole	1-(p-Fluorobenzyl)-2-((1-(p-methoxyphenethyl)-4-piperidyl)amino)benzimidazole	astemizol				beilstein	4830190;	;lincs	LSM-5502;	;kegg	D00234	C06832;	;formula	C28H31FN4O;	;drugbank	DB00637;	;cas	68844-77-9;	;patent	EP5318	US4219559
chebi:101052				2-[(1S,3R,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		C29H28FN3O7	549.548	QUTKLMAKSFRFCA-PNCJJDQKSA-N	InChI=1S/C29H28FN3O7/c30-21-3-1-2-4-22(21)33-29(36)32-17-6-8-23-19(10-17)20-11-18(39-26(14-34)28(20)40-23)12-27(35)31-13-16-5-7-24-25(9-16)38-15-37-24/h1-10,18,20,26,28,34H,11-15H2,(H,31,35)(H2,32,33,36)/t18-,20+,26+,28-/m1/s1	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC5=CC6=C(C=C5)OCO6				lincs	LSM-12425;	;formula	C29H28FN3O7
chebi:72722				(-)-threo-isodihomocitrate(3-)		(2R,3S)-isodihomocitrate	(threo)-iso(homo)2citrate	KVEBLTAWTCBJNF-UJURSFKZSA-K	(2R,3S)-iso(homo)2citrate	(1R,2S)-1-hydroxypentane-1,2,5-tricarboxylate(3-)	C8H9O7	(1R,2S)-1-hydroxypentane-1,2,5-tricarboxylate	InChI=1S/C8H12O7/c9-5(10)3-1-2-4(7(12)13)6(11)8(14)15/h4,6,11H,1-3H2,(H,9,10)(H,12,13)(H,14,15)/p-3/t4-,6+/m0/s1	(-)-threo-1-hydroxy-1,2,5-pentane-tricarboxylate(3-)	217.15290	O[C@H]([C@H](CCCC([O-])=O)C([O-])=O)C([O-])=O		chebi:27092		formula	C8H9O7
chebi:130525				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide		724.833	InChI=1S/C35H47F3N4O7S/c1-22-18-42(23(2)21-43)34(44)30-17-29(40-50(45,46)33-25(4)39-49-26(33)5)14-15-31(30)48-24(3)9-7-8-16-47-32(22)20-41(6)19-27-10-12-28(13-11-27)35(36,37)38/h10-15,17,22-24,32,40,43H,7-9,16,18-21H2,1-6H3/t22-,23-,24+,32-/m1/s1	CBAAPWVHONFTKW-VGBBWOKTSA-N	C35H47F3N4O7S	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F		chebi:24995		lincs	LSM-42074;	;formula	C35H47F3N4O7S
chebi:63875				4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methylamino]but-2-enoic acid		OC(=O)\\C=C\\CN\\C=C1\\N=C(OC1=O)c1ccccc1	InChI=1S/C14H12N2O4/c17-12(18)7-4-8-15-9-11-14(19)20-13(16-11)10-5-2-1-3-6-10/h1-7,9,15H,8H2,(H,17,18)/b7-4+,11-9+	C14H12N2O4	NWPKPRWNDVEPNY-WUZDHUPESA-N	(2E)-4-{[(E)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino}but-2-enoic acid	272.25610		chebi:47989	chebi:25384		pdbechem	PHX;	;formula	C14H12N2O4
chebi:74945				1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate(14-)		InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-14/t1-,2-,3-,4-,5+,6-/m1/s1	[O-]P([O-])(=O)O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O	HHQOOERQSFJGEP-SLWYWOEDSA-A	C6H6O30P8	805.88390				formula	C6H6O30P8
chebi:129706				[(1S,2aS,8bS)-1-(hydroxymethyl)-2-[oxo(2-pyridinyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-4-ylmethanone		C1[C@@H]2[C@@H]([C@H](N2C(=O)C3=CC=CC=N3)CO)C4=CC=CC=C4N1C(=O)C5=CC=NC=C5	400.431	InChI=1S/C23H20N4O3/c28-14-20-21-16-5-1-2-7-18(16)26(22(29)15-8-11-24-12-9-15)13-19(21)27(20)23(30)17-6-3-4-10-25-17/h1-12,19-21,28H,13-14H2/t19-,20-,21+/m1/s1	C23H20N4O3	IBDAQUBWSFJDHC-NJYVYQBISA-N				lincs	LSM-41257;	;formula	C23H20N4O3
chebi:84609				8-aza-cAMP		8-N-cAMP	BIGYHYCRZXFCJX-UUOKFMHZSA-N	C9H11N6O6P	8-azaadenosine cyclic 3',5'-phosphate	Nc1ncnc2n(nnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O	330.19400	(4aR,6R,7R,7aS)-6-(7-amino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-2,7-dihydroxytetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one	8-aza-3',5'-cyclic AMP	InChI=1S/C9H11N6O6P/c10-7-4-8(12-2-11-7)15(14-13-4)9-5(16)6-3(20-9)1-19-22(17,18)21-6/h2-3,5-6,9,16H,1H2,(H,17,18)(H2,10,11,12)/t3-,5-,6-,9-/m1/s1		chebi:18375		pmid	24605759;	;formula	C9H11N6O6P
chebi:53362				poly(1-ethoxyethyl acrylate) macromolecule		(C7H12O3)n	poly{1-[(1-ethoxyethoxy)carbonyl]ethylene}	poly(1-ethoxyethylacrylate)	poly(1-ethoxyethyl acrylate)				beilstein	10239767;	;formula	(C7H12O3)n
chebi:34413				4-hydroxy-2,2',3',4',6'-pentachlorobiphenyl		BFEKLMSBXGRXSD-UHFFFAOYSA-N	4-Hydroxy-2,2',3',4',6'-pentachlorobiphenyl	342.43300	InChI=1S/C12H5Cl5O/c13-7-3-5(18)1-2-6(7)10-8(14)4-9(15)11(16)12(10)17/h1-4,18H	3-chloro-4-(2,3,4,6-tetrachlorophenyl)phenol	2,2',3',4',6'-pentachlorobiphenyl-4-ol	C12H5Cl5O	2,2',3',4',6'-Pentachloro-4-biphenylol	2,2',3',4',6'-pentachloro[1,1'-biphenyl]-4-ol	Oc1ccc(c(Cl)c1)-c1c(Cl)cc(Cl)c(Cl)c1Cl		chebi:26888		cas	150304-10-2;	;kegg	C14374;	;formula	C12H5Cl5O
chebi:104234				1-(1,2-diphenylethyl)piperidine		InChI=1S/C19H23N/c1-4-10-17(11-5-1)16-19(18-12-6-2-7-13-18)20-14-8-3-9-15-20/h1-2,4-7,10-13,19H,3,8-9,14-16H2	265.393	JQWJJJYHVHNXJH-UHFFFAOYSA-N	C1CCN(CC1)C(CC2=CC=CC=C2)C3=CC=CC=C3	C19H23N				lincs	LSM-15598;	;formula	C19H23N
chebi:57486				4-guanidinobutanoic acid zwitterion		4-{[amino(iminio)methyl]amino}butanoate	C5H11N3O2	NC(=[NH2+])NCCCC([O-])=O	4-guanidinobutanoate	TUHVEAJXIMEOSA-UHFFFAOYSA-N	145.15970	InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)				formula	C5H11N3O2
chebi:24573				hexanone		hexanones		chebi:17087		
chebi:34865				N-3-(6-Hydroxy-2-naphthyl)-2,2-dimethylpentanoic acid		272.340	CCC(c1ccc2cc(O)ccc2c1)C(C)(C)C(O)=O	beta-Ethyl-6-hydroxy-alpha,alpha-dimethyl-2-naphthalenepropanoic acid	OKLBSPJQRWHBMY-UHFFFAOYSA-N	InChI=1S/C17H20O3/c1-4-15(17(2,3)16(19)20)13-6-5-12-10-14(18)8-7-11(12)9-13/h5-10,15,18H,4H2,1-3H3,(H,19,20)	N-3-(6-Hydroxy-2-naphthyl)-2,2-dimethylpentanoic acid	C17H20O3	alpha,alpha-Dimethyl-beta-ethylallenolic acid				cas	15372-37-9;	;kegg	C14719;	;formula	C17H20O3
chebi:95729				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C26H36N6O3/c1-19-13-32(20(2)17-33)26(34)7-5-11-31-15-23(28-29-31)18-35-25(19)16-30(3)14-21-8-9-22-6-4-10-27-24(22)12-21/h4,6,8-10,12,15,19-20,25,33H,5,7,11,13-14,16-18H2,1-3H3/t19-,20+,25-/m1/s1	PJEXWGOYWCOKCP-OHUGHZGNSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)N=N2)[C@@H](C)CO	C26H36N6O3	480.603		chebi:24995		lincs	LSM-7108;	;formula	C26H36N6O3
chebi:52550				theopalauamide		C76H99BrN16O27	InChI=1S/C76H99BrN16O27/c1-35(17-18-38-11-6-4-7-12-38)23-51(98)44-27-56(102)82-49(31-94)69(112)87-48-30-92-29-42(93(34-92)75-63(106)62(105)60(103)53(33-96)120-75)25-46(66(109)90-58(37(3)97)73(116)88-50(32-95)70(113)85-45(65(108)84-44)24-39-13-8-5-9-14-39)81-55(101)16-10-15-43(76(118)119)83-71(114)52(99)28-80-72(115)57(36(2)40-19-21-41(77)22-20-40)89-74(117)59(61(104)64(79)107)91-67(110)47(26-54(78)100)86-68(48)111/h4-9,11-14,17-23,29,34,36-37,43-53,57-63,75,94-99,103-106H,10,15-16,24-28,30-33H2,1-3H3,(H16-,78,79,80,81,82,83,84,85,86,87,88,89,90,91,100,101,102,107,108,109,110,111,112,113,114,115,116,117,118,119)/b18-17+,35-23+/t36-,37-,43-,44-,45-,46-,47-,48+,49-,50-,51-,52+,53+,57-,58-,59-,60-,61+,62-,63+,75+/m0/s1	C[C@H](O)[C@@H]1NC(=O)[C@@H]2Cc3c[n+](C[C@@H](NC(=O)[C@H](CO)NC(=O)C[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC1=O)[C@@H](O)\\C=C(C)\\C=C\\c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](O)C(N)=O)C(=O)N[C@@H]([C@@H](C)c1ccc(Br)cc1)C(=O)NC[C@@H](O)C(=O)N[C@@H](CCCC(=O)N2)C([O-])=O)cn3[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	1748.59400	C(3.1),C(3.7)-[3-(beta-D-galactopyranosyl)-1H-imidazolium-4,1-diyl]-1,12-anhydro[L-alanyl-L-allothreonyl-L-seryl-L-phenylalanyl-(3S,4S,5E,7E)-3-amino-4-hydroxy-6-methyl-8-phenylocta-5,7-dienoyl-L-seryl-D-alanyl-L-asparaginyl-(3R)-3-hydroxy-L-asparaginyl-(betaS)-4-bromo-beta-methyl-L-phenylalanyl-(2R)-2-hydroxy-beta-alanyl-(5S)-5-amino-5-carboxylatopentanoyl]	(1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-44-(beta-D-galactopyranosyl)-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dien-1-yl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44-tridecaaza-46-azoniatricyclo[21.18.6.1(43,46)]octatetraconta-43(48),45-diene-7-carboxylate	WYWWBYFHNAICRK-OYJWPUFYSA-N		chebi:24396	chebi:24613		beilstein	7955798;	;formula	C76H99BrN16O27
chebi:8868				Risedronate sodium		Actonel (TN)	Risedronate sodium	C7H10NO7P2.Na	Sodium risedronate				cas	115436-72-1;	;kegg	D00942;	;formula	C7H10NO7P2.Na
chebi:80429				Peonidin-3-(p-coumaroyl)-rutinoside-5-glucoside		C43H49O22	HSCDIYSCENTRGJ-KFKDDKPBSA-O	COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)\\C=C\\c3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	917.83600	InChI=1S/C43H48O22/c1-17-39(65-30(48)10-5-18-3-7-20(45)8-4-18)35(53)38(56)41(59-17)58-16-29-32(50)34(52)37(55)43(64-29)62-27-14-22-24(60-40(27)19-6-9-23(47)26(11-19)57-2)12-21(46)13-25(22)61-42-36(54)33(51)31(49)28(15-44)63-42/h3-14,17,28-29,31-39,41-44,49-56H,15-16H2,1-2H3,(H2-,45,46,47,48)/p+1/t17-,28+,29+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1		chebi:71583		kegg	C16293;	;formula	C43H49O22
chebi:108325				1,2,3,4-tetrahydroacridine-9-carboxylic acid [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] ester		InChI=1S/C23H21ClN2O4/c1-29-20-11-10-14(12-17(20)24)25-21(27)13-30-23(28)22-15-6-2-4-8-18(15)26-19-9-5-3-7-16(19)22/h2,4,6,8,10-12H,3,5,7,9,13H2,1H3,(H,25,27)	C23H21ClN2O4	COC1=C(C=C(C=C1)NC(=O)COC(=O)C2=C3CCCCC3=NC4=CC=CC=C42)Cl	424.878	HCHZUMBCIPCFFF-UHFFFAOYSA-N				lincs	LSM-19701;	;formula	C23H21ClN2O4
chebi:96860				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		PZMMCWSZGDQDET-JWZKTCGFSA-N	InChI=1S/C29H39N5O3/c1-22-16-34(23(2)20-35)29(36)10-7-15-33-18-27(30-31-33)21-37-28(22)19-32(3)17-24-11-13-26(14-12-24)25-8-5-4-6-9-25/h4-6,8-9,11-14,18,22-23,28,35H,7,10,15-17,19-21H2,1-3H3/t22-,23+,28-/m0/s1	505.653	C29H39N5O3	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-8239;	;formula	C29H39N5O3
chebi:85754				triacylglycerol 58:8		C61H102O6	[*]C(=O)OCC(COC([*])=O)OC([*])=O	TAG(58:8)	triacylglycerol(58:8)	TG(58:8)	931.461		chebi:17855		formula	C61H102O6
chebi:123785				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C29H43N3O7S	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC	InChI=1S/C29H43N3O7S/c1-20-18-32(21(2)19-33)29(34)26-16-23(31-40(35,36)25-12-10-24(37-5)11-13-25)9-14-27(26)39-22(3)8-6-7-15-38-28(20)17-30-4/h9-14,16,20-22,28,30-31,33H,6-8,15,17-19H2,1-5H3/t20-,21-,22-,28+/m1/s1	MPJVZFHLUPPQBG-KUMFRPPMSA-N	577.735		chebi:24995		lincs	LSM-35227;	;formula	C29H43N3O7S
chebi:133605				N-cinnamoylglycinate		C=1(C=CC=CC1)/C=C/C(NCC([O-])=O)=O	N-Cinnamylglycine	C11H10NO3	{[(2E)-3-phenylprop-2-enoyl]amino}acetate	YAADMLWHGMUGQL-VOTSOKGWSA-M	InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/p-1/b7-6+	204.202		chebi:57670	chebi:35757		cas	16534-24-0;	;formula	C11H10NO3
chebi:50202				naringenin		272.25278	Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1	InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2	C15H12O5	5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	FTVWIRXFELQLPI-UHFFFAOYSA-N		chebi:38739		beilstein	280888;	;lincs	LSM-1927;	;metacyc	Naringenin;	;formula	C15H12O5
chebi:81506				2,3,7,8-Tetrachlorodibenzofuran		InChI=1S/C12H4Cl4O/c13-7-1-5-6-2-8(14)10(16)4-12(6)17-11(5)3-9(7)15/h1-4H	KSMVNVHUTQZITP-UHFFFAOYSA-N	PCDF 83	305.97200	Clc1cc2oc3cc(Cl)c(Cl)cc3c2cc1Cl	C12H4Cl4O	2,3,7,8-TCDF				cas	51207-31-9;	;kegg	C18104;	;formula	C12H4Cl4O
chebi:74158				O-ureido-D-serine zwitterion		(2R)-2-azaniumyl-3-[(carbamoylamino)oxy]propanoate	ZFLDWYJOQSXISF-UWTATZPHSA-N	O-ureido-D-serine	InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m1/s1	NC(=O)NOC[C@@H]([NH3+])C([O-])=O	163.13200	O-(carbamoylamino)-D-serine zwitterion	C4H9N3O4	(2R)-2-ammonio-3-[(carbamoylamino)oxy]propanoate				metacyc	CPD-15320;	;formula	C4H9N3O4;	;pmid	22307920
chebi:104085				1-(4-ethylphenoxy)-3-(4-phenyl-1-piperazinyl)-2-propanol		C21H28N2O2	340.460	InChI=1S/C21H28N2O2/c1-2-18-8-10-21(11-9-18)25-17-20(24)16-22-12-14-23(15-13-22)19-6-4-3-5-7-19/h3-11,20,24H,2,12-17H2,1H3	YKVWVMYXYVXVLF-UHFFFAOYSA-N	CCC1=CC=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)O				lincs	LSM-15443;	;formula	C21H28N2O2
chebi:83080				alpha-chrysopine		KPXUNMNRHZUNAN-VISRLPHGSA-N	NC(=O)CC[C@@H]1NC[C@@]2(OC[C@@H](O)[C@@H](O)[C@@H]2O)OC1=O	3-[(3S,6R,9R,10R,11S)-9,10,11-trihydroxy-2-oxo-1,7-dioxa-4-azaspiro[5.5]undec-3-yl]propanamide	InChI=1S/C11H18N2O7/c12-7(15)2-1-5-10(18)20-11(4-13-5)9(17)8(16)6(14)3-19-11/h5-6,8-9,13-14,16-17H,1-4H2,(H2,12,15)/t5-,6+,8+,9-,11+/m0/s1	290.26980	C11H18N2O7		chebi:83079		formula	C11H18N2O7
chebi:52253				QSY35 succinimidyl ester		411.32510	1-[({4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]phenyl}acetyl)oxy]pyrrolidine-2,5-dione	[O-][N+](=O)c1ccc(Nc2ccc(CC(=O)ON3C(=O)CCC3=O)cc2)c2nonc12	GMRIOMQGYOXUCH-UHFFFAOYSA-N	QSY 35	C18H13N5O7	InChI=1S/C18H13N5O7/c24-14-7-8-15(25)22(14)29-16(26)9-10-1-3-11(4-2-10)19-12-5-6-13(23(27)28)18-17(12)20-30-21-18/h1-6,19H,7-9H2				formula	C18H13N5O7
chebi:129486				[(1S)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'-(4-methoxyphenyl)sulfonyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		COC1=CC=C(C=C1)S(=O)(=O)N2CC3(C2)CN([C@@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)CC6=CC=CC=C6OC	563.667	InChI=1S/C30H33N3O6S/c1-37-21-8-11-23(12-9-21)40(35,36)33-18-30(19-33)17-32(15-20-6-4-5-7-27(20)39-3)26(16-34)29-28(30)24-13-10-22(38-2)14-25(24)31-29/h4-14,26,31,34H,15-19H2,1-3H3/t26-/m1/s1	SDGCQQLHBMCMJM-AREMUKBSSA-N	C30H33N3O6S				lincs	LSM-41037;	;formula	C30H33N3O6S
chebi:116504				4-[4-(4-acetylphenyl)-1-piperazinyl]-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide		NYTBDMVOUFFILS-UHFFFAOYSA-N	489.590	C23H31N5O5S	InChI=1S/C23H31N5O5S/c1-18(29)19-5-7-20(8-6-19)26-13-15-27(16-14-26)22-10-9-21(17-23(22)28(30)31)34(32,33)24-11-4-12-25(2)3/h5-10,17,24H,4,11-16H2,1-3H3	CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C3=C(C=C(C=C3)S(=O)(=O)NCCCN(C)C)[N+](=O)[O-]		chebi:76224		lincs	LSM-27959;	;formula	C23H31N5O5S
chebi:124312				2-[(2R,3R,6S)-3-[[(3-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)NC2=CC(=CC=C2)F	LEYGMNHWBOVNLD-KFWWJZLASA-N	InChI=1S/C17H22FN3O4/c1-21(2)16(23)9-13-6-7-14(15(10-22)25-13)20-17(24)19-12-5-3-4-11(18)8-12/h3-8,13-15,22H,9-10H2,1-2H3,(H2,19,20,24)/t13-,14-,15+/m1/s1	C17H22FN3O4	351.373				lincs	LSM-35754;	;formula	C17H22FN3O4
chebi:57318				(S)-3-hydroxyacyl-CoA(4-)		834.55700	(3S)-hydroxyacyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)[*]	C24H35N7O18P3SR		chebi:58342		formula	C24H35N7O18P3SR
chebi:58401				1D-myo-inositol 3-phosphate(2-)		C6H11O9P	258.11990	InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m0/s1	1D-myo-inositol 3-phosphate	(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O	INAPMGSXUVUWAF-PTQMNWPWSA-L		chebi:84139		beilstein	11180720;	;formula	C6H11O9P
chebi:8030				petasin		C\\C=C(\\C)C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@]2(C)[C@H]1C)C(C)=C	(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate	C20H28O3	316.43450	(+)-Petasin	InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3/b13-7-/t14-,16-,18+,20+/m0/s1	ISTBXSFGFOYLTM-NZEDGPFZSA-N		chebi:36132	chebi:51689	chebi:51702		wikipedia	Petasin;	;kegg	C09706;	;formula	C20H28O3;	;cas	26577-85-5;	;pmid	24871354	17253240	11286996	11105573	19719750	25550551;	;knapsack	C00003169;	;reaxys	2419978
chebi:5646				Hellicoside		InChI=1S/C29H36O17/c30-9-19-22(38)23(39)24(40)29(43-19)46-27-25(41)28(42-11-18(36)13-3-5-15(33)17(35)8-13)44-20(10-31)26(27)45-21(37)6-2-12-1-4-14(32)16(34)7-12/h1-8,18-20,22-36,38-41H,9-11H2/b6-2+/t18-,19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1	C29H36O17	Hellicoside	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OC[C@@H](O)c3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	656.587	IKASMYQBXBUEQS-AEAUTZEXSA-N		chebi:24689		cas	132278-04-7;	;kegg	C10466;	;knapsack	C00002750;	;formula	C29H36O17
chebi:23995				N-ethyl-N-nitrosourea		Ethyl nitrosourea	NEU	Aethylnitroso-harnstoff	N-Ethyl-N-nitroso carbamide	N-Ethyl-N-nitroso-urea	InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)	117.10660	ENU	1-Ethyl-1-nitrosourea	CCN(N=O)C(N)=O	FUSGACRLAFQQRL-UHFFFAOYSA-N	C3H7N3O2	N-Ethylnitrosourea	1-(Aminocarbonyl)-1-ethyl-2-oxohydrazine	1-ethyl-1-nitrosourea				wikipedia	ENU;	;cas	759-73-9;	;kegg	C19178;	;formula	C3H7N3O2;	;beilstein	1761174;	;pmid	24175309	22012195	11880538	11853764	11732210	22238669	21861612	23551873	8603364	16423555;	;reaxys	1761174
chebi:74076				Ile-Pro		IP	CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(O)=O	L-isoleucyl-L-proline	Isoleucyl-Proline	L-Ile-L-Pro	BBIXOODYWPFNDT-CIUDSAMLSA-N	InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t7-,8-,9-/m0/s1	228.28810	isoleucylproline	C11H20N2O3		chebi:46761		hmdb	HMDB28915;	;reaxys	5030187;	;formula	C11H20N2O3
chebi:46229		chebi:52249	chebi:46228	chebi:42885		UDP-alpha-D-glucose		UDP-D-glucose	URIDINE-5'-DIPHOSPHATE-GLUCOSE	OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O	UDP-alpha-D-glucose	GLUCOSE-URIDINE-C1,5'-DIPHOSPHATE	HSCJRCZFDFQWRP-JZMIEXBBSA-N	InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1	UDPglucose	C15H24N2O17P2	566.30180	uridine 5'-[3-alpha-D-glucopyranosyl dihydrogen diphosphate]	Uridine diphosphate glucose		chebi:18066		wikipedia	Uridine_diphosphate_glucose;	;pdbechem	UPG;	;kegg	C00029	G10608;	;formula	C15H24N2O17P2	566.30180;	;cas	133-89-1;	;metacyc	CPD-12575;	;ymdb	YMDB00415;	;pmid	18057039	23106432;	;hmdb	HMDB00286;	;knapsack	C00001514;	;ecmdb	ECMDB04171;	;reaxys	102008
chebi:112872				2-[[5-[1-(dimethylamino)ethyl]-4-(phenylmethyl)-1,2,4-triazol-3-yl]thio]-N-(5-methyl-3-isoxazolyl)acetamide		CC1=CC(=NO1)NC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)C(C)N(C)C	400.500	C19H24N6O2S	InChI=1S/C19H24N6O2S/c1-13-10-16(23-27-13)20-17(26)12-28-19-22-21-18(14(2)24(3)4)25(19)11-15-8-6-5-7-9-15/h5-10,14H,11-12H2,1-4H3,(H,20,23,26)	IOWSCODSLOWXSF-UHFFFAOYSA-N				lincs	LSM-24282;	;formula	C19H24N6O2S
chebi:129455				(6S,7R,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C28H31N3O3/c32-19-25-28(23-12-10-21(11-13-23)9-8-20-5-2-1-3-6-20)24-17-30(18-27(34)31(24)25)26(33)15-22-7-4-14-29-16-22/h4,7,10-14,16,20,24-25,28,32H,1-3,5-6,15,17-19H2/t24-,25+,28-/m1/s1	C28H31N3O3	LTPPVAHCAPZBBO-CERRFVOPSA-N	C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5	457.565				lincs	LSM-41006;	;formula	C28H31N3O3
chebi:81612				1-Hydroxy-6-methoxypyrene		InChI=1S/C17H12O2/c1-19-15-9-5-11-2-6-12-14(18)8-4-10-3-7-13(15)17(11)16(10)12/h2-9,18H,1H3	C17H12O2	BVDKRJLKWHAGMW-UHFFFAOYSA-N	COc1ccc2ccc3c(O)ccc4ccc1c2c34	6-Methoxy-1-pyrenol	248.27600				kegg	C18261;	;formula	C17H12O2
chebi:18393		chebi:517	chebi:11161	chebi:18907		naphthalene-1,3,8-triol		C10H8O3	1,3,8-trihydroxynaphthalene	naphthalene-1,3,8-triol	InChI=1S/C10H8O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-5,11-13H	USWUTUCXLQBQCG-UHFFFAOYSA-N	176.16872	1,3,8-Naphthalenertriol	Oc1cc(O)c2c(O)cccc2c1	1,3,8-Trihydroxynaphthalene				kegg	C01173;	;formula	C10H8O3
chebi:93489				3-imidazo[1,2-a]pyridinyl-diphenyl-sulfanylidenephosphorane		FPHKOMPAHWNIOS-UHFFFAOYSA-N	InChI=1S/C19H15N2PS/c23-22(16-9-3-1-4-10-16,17-11-5-2-6-12-17)19-15-20-18-13-7-8-14-21(18)19/h1-15H	C1=CC=C(C=C1)P(=S)(C2=CC=CC=C2)C3=CN=C4N3C=CC=C4	C19H15N2PS	334.376				lincs	LSM-3908;	;formula	C19H15N2PS
chebi:81498				Deltorphin B		NUNBRHVOPFWRRG-RCEFDBTISA-N	InChI=1S/C38H54N8O10/c1-20(2)31(37(55)41-19-29(40)48)46-38(56)32(21(3)4)45-35(53)27(15-16-30(49)50)43-36(54)28(18-23-9-7-6-8-10-23)44-33(51)22(5)42-34(52)26(39)17-24-11-13-25(47)14-12-24/h6-14,20-22,26-28,31-32,47H,15-19,39H2,1-5H3,(H2,40,48)(H,41,55)(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H,46,56)(H,49,50)/t22-,26+,27+,28+,31+,32+/m1/s1	Deltorphin II	782.88300	CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O	C38H54N8O10		chebi:16670		cas	122752-16-3;	;kegg	C18095;	;formula	C38H54N8O10
chebi:37547				L-altrarate(2-)		DSLZVSRJTYRBFB-GJPGBQJBSA-L	C6H8O8	(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate	208.12292	InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3-,4-/m1/s1	O[C@@H]([C@@H](O)[C@@H](O)C([O-])=O)[C@@H](O)C([O-])=O	(2R,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate	L-altrarate		chebi:37545		formula	C6H8O8
chebi:45971				(9bS)-9b-phenyl-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one		C16H13NOS	267.34656	(9bS)-9b-phenyl-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one				pdbechem	THI;	;formula	C16H13NOS
chebi:58485				3-hydroxy-16-methoxy-2,3-dihydrotabersoninium		methyl 3beta-hydroxy-16-methoxy-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidin-9-inium-3alpha-carboxylate	CC[C@@]12C[C@@](O)([C@@H]3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC	C22H29N2O4	InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/p+1/t17-,18+,20+,21+,22-/m1/s1	MLIQIRKAHMVCDD-MMGCJVFTSA-O	(3R)-3-hydroxy-16-methoxy-2,3-dihydrotabersonine	385.47670				formula	C22H29N2O4
chebi:77299				1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoserine(1-)		1-O-(1Z)-alkenyl-2-acyl-sn-glycero-3-phosphoserine	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO\\C=C/[*])OC([*])=O)C([O-])=O	1-O-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoserine(1-)	1-O-(1Z)-alkenyl-2-acyl-sn-phosphatidylserine(1-)	C9H13NO9PR2		chebi:75152		formula	C9H13NO9PR2
chebi:133630				His-Ala zwitterion		(2S)-2-{[(2S)-2-azaniumyl-3-(1H-imidazol-4-yl)propanoyl]amino}propanoate	226.233	C9H14N4O3	H-A zwitterion	L-His-L-Ala zwitterion	histidylalanine zwitterion	[NH3+][C@H](C(=O)N[C@H](C(=O)[O-])C)CC=1N=CNC1	InChI=1S/C9H14N4O3/c1-5(9(15)16)13-8(14)7(10)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1	FRJIAZKQGSCKPQ-FSPLSTOPSA-N		chebi:90799		formula	C9H14N4O3
chebi:1895		chebi:25828		4-methylbenzyl alcohol		alpha-Hydroxy-p-xylene	4-(Hydroxymethyl)toluene	p-Methylbenzyl alcohol	InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3	4-Tolylcarbinol	KMTDMTZBNYGUNX-UHFFFAOYSA-N	(4-methylphenyl)methanol	4-Methylbenzyl alcohol	122.16440	C8H10O	Cc1ccc(CO)cc1	p-Tolylcarbinol	p-Tolyl alcohol		chebi:25281		kegg	C06757;	;hmdb	HMDB41609;	;formula	C8H10O;	;cas	589-18-4;	;reaxys	1856550;	;pmid	1518957	22033096;	;metacyc	4-METHYLBENZYL-ALCOHOL
chebi:94651				3-methylbutanoic acid [(2S,3S,4R,6S)-6-[[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyl-3-oxanyl]oxy]-3-hydroxy-2,4-dimethyl-4-oxanyl] ester		C[C@@H]1CC=CC=C[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC(=O)CC(C)C)N(C)C)O)CC=O)C)O	827.997	C42H69NO15	InChI=1S/C42H69NO15/c1-23(2)19-33(48)58-42(8)22-34(53-27(6)40(42)50)56-37-26(5)54-41(36(49)35(37)43(9)10)57-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-32(47)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1	UKNSBNVKSFTZOJ-XRUKWLHHSA-N				lincs	LSM-5634;	;formula	C42H69NO15
chebi:105858				N-(2-oxo-1-benzopyran-3-yl)cyclohexanecarboxamide		InChI=1S/C16H17NO3/c18-15(11-6-2-1-3-7-11)17-13-10-12-8-4-5-9-14(12)20-16(13)19/h4-5,8-11H,1-3,6-7H2,(H,17,18)	RJKSUFSHJKUPEX-UHFFFAOYSA-N	C1CCC(CC1)C(=O)NC2=CC3=CC=CC=C3OC2=O	271.312	C16H17NO3				lincs	LSM-17219;	;formula	C16H17NO3
chebi:50727				mitoxantrone dihydrochloride		Mitoxantrone hydrochloride	Cl.Cl.OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12	ZAHQPTJLOCWVPG-UHFFFAOYSA-N	1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione dihydrochloride	InChI=1S/C22H28N4O6.2ClH/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;;/h1-4,23-30H,5-12H2;2*1H	517.40236	Novantrone	C22H30Cl2N4O6	Novantron	C22H28N4O6.2ClH	C22H28N4O6.2HCl				beilstein	4835931;	;drugbank	DB01204;	;kegg	D02166;	;formula	C22H28N4O6.2ClH	C22H30Cl2N4O6	C22H28N4O6.2HCl;	;cas	70476-82-3
chebi:131123				[(8S,9R,10R)-9-[4-(1-cyclopentenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C1CCN2[C@H](CN(C1)CCC(F)(F)F)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C4=CCCC4	IBZUTKZKACVZJU-BHIFYINESA-N	C23H31F3N2O	408.501	InChI=1S/C23H31F3N2O/c24-23(25,26)11-14-27-12-3-4-13-28-20(15-27)22(21(28)16-29)19-9-7-18(8-10-19)17-5-1-2-6-17/h5,7-10,20-22,29H,1-4,6,11-16H2/t20-,21+,22-/m1/s1				lincs	LSM-42671;	;formula	C23H31F3N2O
chebi:50515				24-hydroxycholesterol		cholest-5-ene-3beta,24-diol	IOWMKBFJCNLRTC-GHMQSXNDSA-N	InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1	402.65294	C27H46O2	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C				beilstein	5601486;	;formula	C27H46O2
chebi:125065				LSM-36527		InChI=1S/C24H22N4O/c29-24(20-14-25-12-13-26-20)28-15-21-23(22(16-28)27-21)19-10-8-18(9-11-19)7-6-17-4-2-1-3-5-17/h1-14,21-23,27H,15-16H2/t21-,22+,23?	C24H22N4O	382.459	C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=NC=CN=C3)C4=CC=C(C=C4)C=CC5=CC=CC=C5	TVLOWHGESUOYRI-AIZNXBIQSA-N				lincs	LSM-36527;	;formula	C24H22N4O
chebi:71671				aldonate(1-)		aldonates	C3H5O4	an aldonate	105.06940		chebi:33721		formula	C3H5O4
chebi:119461				LSM-30910		C27H35N3O5S	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C)C4=CC=CC=C4N2C)[C@@H](C)CO	513.651	WFOXSFCEMNKJBZ-IMWIBFENSA-N	InChI=1S/C27H35N3O5S/c1-18-14-30(19(2)16-31)27(32)26-25(22-12-8-9-13-23(22)29(26)4)21-11-7-6-10-20(21)17-35-24(18)15-28(3)36(5,33)34/h6-13,18-19,24,31H,14-17H2,1-5H3/t18-,19+,24+/m1/s1		chebi:46867		lincs	LSM-30910;	;formula	C27H35N3O5S
chebi:100258				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C28H29N3O5	InChI=1S/C28H29N3O5/c32-17-25-27-23(14-21(35-25)15-26(33)30-12-10-18-5-2-1-3-6-18)22-13-20(8-9-24(22)36-27)31-28(34)19-7-4-11-29-16-19/h1-9,11,13,16,21,23,25,27,32H,10,12,14-15,17H2,(H,30,33)(H,31,34)/t21-,23-,25-,27+/m1/s1	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCCC5=CC=CC=C5	487.548	ZFEMWODPVTXMHX-UFUIAINPSA-N				lincs	LSM-11633;	;formula	C28H29N3O5
chebi:100233				(2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		InChI=1S/C24H23FN2O2/c25-20-8-4-7-19(13-20)24(29)27-21(14-26)23(22(27)15-28)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h4-5,7-13,21-23,28H,1-3,6,15H2/t21-,22+,23-/m0/s1	BSEGMNXKWUIHHS-ZRBLBEILSA-N	C24H23FN2O2	390.451	C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4=CC(=CC=C4)F)CO				lincs	LSM-11610;	;formula	C24H23FN2O2
chebi:127689				1-[(2S,3R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-1-oxoethyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone		C21H29N3O4	CCC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)CN3CCOCC3)C4=CC=CC=C4)CO	387.473	InChI=1S/C21H29N3O4/c1-2-18(26)24-17(13-25)20(16-6-4-3-5-7-16)21(24)14-23(15-21)19(27)12-22-8-10-28-11-9-22/h3-7,17,20,25H,2,8-15H2,1H3/t17-,20-/m1/s1	BPUIWZWXAYCJKI-YLJYHZDGSA-N				lincs	LSM-39246;	;formula	C21H29N3O4
chebi:80584				p-Hydroxyfelbamate		InChI=1S/C11H14N2O5/c12-10(15)17-5-8(6-18-11(13)16)7-1-3-9(14)4-2-7/h1-4,8,14H,5-6H2,(H2,12,15)(H2,13,16)	PXBZEVLDFAKFLV-UHFFFAOYSA-N	NC(=O)OCC(COC(N)=O)c1ccc(O)cc1	C11H14N2O5	254.23930				kegg	C16584;	;formula	C11H14N2O5
chebi:120222				4-chloro-N-[(2R,3S,6S)-6-[2-[4-(3-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		CDLJASURWSOPPJ-VCOUNFBDSA-N	494.969	InChI=1S/C22H24ClFN4O4S/c23-16-4-7-19(8-5-16)33(30,31)26-20-9-6-18(32-22(20)14-29)10-11-28-13-21(25-27-28)15-2-1-3-17(24)12-15/h1-5,7-8,12-13,18,20,22,26,29H,6,9-11,14H2/t18-,20-,22-/m0/s1	C1C[C@@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3=CC(=CC=C3)F)CO)NS(=O)(=O)C4=CC=C(C=C4)Cl	C22H24ClFN4O4S				lincs	LSM-31665;	;formula	C22H24ClFN4O4S
chebi:77606				(S)-tosufloxacin tosylate		Cc1ccc(cc1)S(O)(=O)=O.N[C@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F	576.54400	(S)-tosufloxacin monotosylate	CSSQVOKOWWIUCX-PPHPATTJSA-N	(3S)-1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium 4-methylbenzenesulfonate	InChI=1S/C19H15F3N4O3.C7H8O3S/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29);2-5H,1H3,(H,8,9,10)/t10-;/m0./s1	7-[(3S)-3-aminopyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid 4-methylbenzenesulfonate	C26H23F3N4O6S				formula	C26H23F3N4O6S
chebi:47928				trans-3-coumarate		InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/p-1/b5-4+	(2E)-3-(3-hydroxyphenyl)acrylate	163.15008	(2E)-3-(3-hydroxyphenyl)prop-2-enoate	C9H7O3	KKSDGJDHHZEWEP-SNAWJCMRSA-M	Oc1cccc(\\C=C\\C([O-])=O)c1		chebi:47927		gmelin	2245729;	;formula	C9H7O3
chebi:87004				beta-MurNAc-(1->4)-beta-D-GlcpNAc		C19H32N2O13	InChI=1S/C19H32N2O13/c1-6(17(28)29)31-16-12(21-8(3)25)19(33-9(4-22)13(16)26)34-15-10(5-23)32-18(30)11(14(15)27)20-7(2)24/h6,9-16,18-19,22-23,26-27,30H,4-5H2,1-3H3,(H,20,24)(H,21,25)(H,28,29)/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18-,19+/m1/s1	beta-MurNAc-(1->4)-beta-D-GlcNAc	N-acetyl-beta-muramyl-(1->4)-N-acetyl-beta-D-glucosamine	MurNAcb1-4GlcNAcb	MurNAcbeta1-4GlcNAcbeta	4-O-(N-acetyl-beta-muramoyl)-N-acetyl-beta-D-glucosamine	SJKBAJLKHOPUHW-STFZFCBQSA-N	C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H]1NC(C)=O)C(O)=O	N-acetyl-beta-muramoyl-(1->4)-N-acetyl-beta-D-glucosamine	4-O-(N-acetyl-beta-muramyl)-N-acetyl-beta-D-glucosamine	496.46300	2-acetamido-4-O-{2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranosyl}-2-deoxy-beta-D-glucopyranose				pmid	25568069;	;formula	C19H32N2O13
chebi:36396				thiomorpholine-2-carboxylic acid		ATOPRCUIYMBWLH-UHFFFAOYSA-N	InChI=1S/C5H9NO2S/c7-5(8)4-3-6-1-2-9-4/h4,6H,1-3H2,(H,7,8)	147.19650	OC(=O)C1CNCCS1	thiomorpholine-2-carboxylic acid	C5H9NO2S		chebi:36223		beilstein	971502;	;formula	C5H9NO2S
chebi:95680				4-[(4R,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-2-methyl-3-butyn-2-ol		DFIFSWMEHHNDQD-OHUGHZGNSA-N	518.643	C27H35FN2O5S	InChI=1S/C27H35FN2O5S/c1-19-15-30(20(2)18-31)36(33,34)26-11-8-21(12-13-27(3,4)32)14-24(26)35-25(19)17-29(5)16-22-6-9-23(28)10-7-22/h6-11,14,19-20,25,31-32H,15-18H2,1-5H3/t19-,20+,25-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)(C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)F)[C@@H](C)CO				lincs	LSM-7059;	;formula	C27H35FN2O5S
chebi:115745				6-(chloromethyl)-N2-(3-methylphenyl)-1,3,5-triazine-2,4-diamine		InChI=1S/C11H12ClN5/c1-7-3-2-4-8(5-7)14-11-16-9(6-12)15-10(13)17-11/h2-5H,6H2,1H3,(H3,13,14,15,16,17)	RRFIGUHVIZZXQT-UHFFFAOYSA-N	249.700	C11H12ClN5	CC1=CC(=CC=C1)NC2=NC(=NC(=N2)N)CCl				lincs	LSM-27202;	;formula	C11H12ClN5
chebi:71241		chebi:41326		thiophene-2-carboxylic acid		alpha-thiophenecarboxylic acid	2-Thenoic acid	OC(=O)c1cccs1	QERYCTSHXKAMIS-UHFFFAOYSA-N	2-thiophenecarboxylic acid	thiophene-2-carboxylic acid	C5H4O2S	Tenoic acid	128.14900	2-Carboxythiophene	2-Thiophenic acid	InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)		chebi:48436		pdbechem	C21;	;kegg	D08568;	;formula	C5H4O2S	128.14900;	;cas	527-72-0;	;patent	US8168671	US2003225155	EP2311788;	;pmid	23646608	4272458;	;reaxys	110150
chebi:88500				DG(16:1(9Z)/18:1(9Z)/0:0)		InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,35,38H,3-13,15,19-34H2,1-2H3/b16-14-,18-17-/t35-/m0/s1	Diacylglycerol	Diglyceride	Diacylglycerol(16:1/18:1)	DAG(34:2)	DAG(16:1n7/18:1n9)	DAG(16:1w7/18:1w9)	1-Palmitoleoyl-2-oleoyl-sn-glycerol	(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate	592.934	FWWLDEIJAPIBES-DATDAJMQSA-N	Diacylglycerol(34:2)	DAG(16:1/18:1)	DG(16:1/18:1)	Diacylglycerol(16:1n7/18:1n9)	C37H68O5	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])O	DG(16:1w7/18:1w9)	DG(16:1n7/18:1n9)	Diacylglycerol(16:1w7/18:1w9)	DG(34:2)		chebi:18035		hmdb	HMDB07131;	;pmid	20671299;	;formula	C37H68O5;	;metacyc	DIACYLGLYCEROL
chebi:6102				Kallidin		Lysyl-bradykinin	Kallidin	1188.383	NCCCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O	C56H85N17O12	Lysylbradykinin	InChI=1S/C56H85N17O12/c57-24-8-7-18-36(58)46(76)67-37(19-9-25-63-55(59)60)51(81)73-29-13-23-44(73)53(83)72-28-11-21-42(72)49(79)65-32-45(75)66-39(30-34-14-3-1-4-15-34)47(77)70-41(33-74)52(82)71-27-12-22-43(71)50(80)69-40(31-35-16-5-2-6-17-35)48(78)68-38(54(84)85)20-10-26-64-56(61)62/h1-6,14-17,36-44,74H,7-13,18-33,57-58H2,(H,65,79)(H,66,75)(H,67,76)(H,68,78)(H,69,80)(H,70,77)(H,84,85)(H4,59,60,63)(H4,61,62,64)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1	FYSKZKQBTVLYEQ-FSLKYBNLSA-N		chebi:16670		cas	342-10-9;	;kegg	C01505;	;formula	C56H85N17O12
chebi:121735				N-[1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]-3,5-dinitrobenzamide		RCVHDOCJQYSEPU-UHFFFAOYSA-N	InChI=1S/C18H17N5O5S/c1-29-7-6-16(17-19-14-4-2-3-5-15(14)20-17)21-18(24)11-8-12(22(25)26)10-13(9-11)23(27)28/h2-5,8-10,16H,6-7H2,1H3,(H,19,20)(H,21,24)	CSCCC(C1=NC2=CC=CC=C2N1)NC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]	415.425	C18H17N5O5S				lincs	LSM-33178;	;formula	C18H17N5O5S
chebi:48310				apiitol		OCC(O)C(O)(CO)CO	2-(hydroxymethyl)butane-1,2,3,4-tetrol	152.14578	InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2	C5H12O5	SDXWEZQDLHNYFR-UHFFFAOYSA-N				beilstein	5917048;	;formula	C5H12O5
chebi:131112				(2S)-2-[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C27H36FN3O4S/c1-20-16-31(21(2)19-32)36(33,34)27-13-12-22(9-8-14-29(3)4)15-25(27)35-26(20)18-30(5)17-23-10-6-7-11-24(23)28/h6-7,10-13,15,20-21,26,32H,14,16-19H2,1-5H3/t20-,21+,26+/m1/s1	FMAAXSCNYRSPNB-SWYRRKHMSA-N	C27H36FN3O4S	517.658	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC=CC=C3F)[C@@H](C)CO				lincs	LSM-42660;	;formula	C27H36FN3O4S
chebi:89535				PC(18:3(6Z,9Z,12Z)/P-18:1(9Z))		trimethyl[2-({2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato}oxy)ethyl]azanium	PC(18:3w6/18:1w9)	PC(36:4)	PC(18:3n6/18:1n9)	Lecithin	KNUHCOXKVDQBIW-UPRXZTSASA-N	Phosphatidylcholine(36:4)	Phosphatidylcholine(18:3n6/18:1n9)	Phosphatidylcholine(18:3w6/18:1w9)	766.084	InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,27,29,36,39,43H,6-14,16,18-19,24-26,28,30-35,37-38,40-42H2,1-5H3/b17-15-,22-20-,23-21-,29-27-,39-36-	C44H80NO7P	1-g-Linolenoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphocholine	GPCho(18:3w6/18:1w9)	PC aa C36:4	Phosphatidylcholine(18:3/18:1)	GPCho(18:3n6/18:1n9)	PC(18:3/18:1)	GPCho(36:4)	GPCho(18:3/18:1)	1-gamma-Linolenoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphocholine	C(C(COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)O/C=C\\CCCCCC/C=C\\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08195;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H80NO7P;	;pmid	24023812
chebi:114298				3,3-dimethyl-1,5-dinitro-6-phenoxy-3-azoniabicyclo[3.3.1]non-6-ene		C16H20N3O5	334.348	InChI=1S/C16H20N3O5/c1-19(2)11-15(17(20)21)9-8-14(16(10-15,12-19)18(22)23)24-13-6-4-3-5-7-13/h3-8H,9-12H2,1-2H3/q+1	QYMKNXONXJPRSW-UHFFFAOYSA-N	C[N+]1(CC2(CC=C(C(C2)(C1)[N+](=O)[O-])OC3=CC=CC=C3)[N+](=O)[O-])C		chebi:35618		lincs	LSM-25758;	;formula	C16H20N3O5
chebi:29108		chebi:22988	chebi:48760	chebi:3308		calcium(2+)		Ca2+	Ca	calcium(2+)	40.07800	Ca(2+)	InChI=1S/Ca/q+2	[Ca++]	BHPQYMZQTOCNFJ-UHFFFAOYSA-N	calcium, doubly charged positive ion	calcium(2+) ion	calcium(II) cation	CALCIUM ION		chebi:39123		cas	14127-61-8;	;pdbechem	CA;	;kegg	C00076;	;gmelin	6850;	;formula	Ca
chebi:91901				5-(6-amino-2-chloro-9-purinyl)-4-fluoro-2-(hydroxymethyl)-3-oxolanol		InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)	C10H11ClFN5O3	WDDPHFBMKLOVOX-UHFFFAOYSA-N	C1=NC2=C(N1C3C(C(C(O3)CO)O)F)N=C(N=C2N)Cl	303.678		chebi:19254		lincs	LSM-1837;	;formula	C10H11ClFN5O3
chebi:36319				dipyrromethane		dipyrromethane	2,2'-dipyrrolylmethane	pyrromethane	di-2-pyrrolylmethane	PBTPREHATAFBEN-UHFFFAOYSA-N	di(1H-pyrrol-2-yl)methane	146.18910	5,10-dihydrodipyrrin	dipyrrylmethane	C(c1ccc[nH]1)c1ccc[nH]1	C9H10N2	2,2'-methylenebis(1H-pyrrole)	InChI=1S/C9H10N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6,10-11H,7H2				beilstein	124440;	;cas	21211-65-4;	;gmelin	1443173;	;formula	C9H10N2
chebi:114845				N-(1,3-benzodioxol-5-yl)-2-[ethyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]acetamide		LKXUWZZXBNQMRT-UHFFFAOYSA-N	380.398	C20H20N4O4	InChI=1S/C20H20N4O4/c1-2-24(10-18-22-15-6-4-3-5-14(15)20(26)23-18)11-19(25)21-13-7-8-16-17(9-13)28-12-27-16/h3-9H,2,10-12H2,1H3,(H,21,25)(H,22,23,26)	CCN(CC1=NC(=O)C2=CC=CC=C2N1)CC(=O)NC3=CC4=C(C=C3)OCO4		chebi:22475		lincs	LSM-26307;	;formula	C20H20N4O4
chebi:127489				LSM-39047		YOCBOZXTNPBXJL-KHCICDEESA-N	C25H33FN2O4S	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)CC3=CC=CC=C3F)C)[C@H](C)CO	476.606	InChI=1S/C25H33FN2O4S/c1-5-8-20-11-12-25-23(13-20)32-24(16-27(4)15-21-9-6-7-10-22(21)26)18(2)14-28(19(3)17-29)33(25,30)31/h5-13,18-19,24,29H,14-17H2,1-4H3/t18-,19-,24-/m1/s1				lincs	LSM-39047;	;formula	C25H33FN2O4S
chebi:130881				4-(dimethylamino)-N-[[(3S,9S,10S)-16-[[(4-fluoroanilino)-oxomethyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		WYEISGQQLUDJPT-PXSDZQOHSA-N	657.817	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	C35H52FN5O6	InChI=1S/C35H52FN5O6/c1-24-21-41(25(2)23-42)34(44)30-20-29(38-35(45)37-28-14-12-27(36)13-15-28)16-17-31(30)47-26(3)10-7-8-19-46-32(24)22-40(6)33(43)11-9-18-39(4)5/h12-17,20,24-26,32,42H,7-11,18-19,21-23H2,1-6H3,(H2,37,38,45)/t24-,25-,26-,32+/m0/s1		chebi:24995		lincs	LSM-42430;	;formula	C35H52FN5O6
chebi:79523				17beta-(Benzoyloxy)-B-norandrost-4-en-3-one		378.50390	CMGONSOWZSKMAU-BKWLFHPQSA-N	C[C@]12CC[C@H]3[C@@H](CC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1	C25H30O3	InChI=1S/C25H30O3/c1-24-12-10-18(26)14-17(24)15-19-20-8-9-22(25(20,2)13-11-21(19)24)28-23(27)16-6-4-3-5-7-16/h3-7,14,19-22H,8-13,15H2,1-2H3/t19-,20-,21-,22-,24-,25-/m0/s1		chebi:36054		kegg	C15000;	;formula	C25H30O3
chebi:20719				6-epi-7-isocucurbic acid		6-epi-7-isocucurbic acid		chebi:35868		formula	
chebi:72539				sphingomyelin 44:2		SM(44:2)	SM 44:2	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	C49H97N2O6P	840.7083812	sphingomyelin(44:2)		chebi:64583		formula	C49H97N2O6P
chebi:38				(+)-O-Methylthalicberine		C38H42N2O6	COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(Oc5cc6CCN(C)[C@@H](Cc7ccc(Oc1c2)cc7)c6cc5OC)c34	UUURWWVPMHAACP-KYJUHHDHSA-N	622.751	Thalmidine	(+)-O-Methylthalicberine	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-34-32(42-4)22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1				cas	5096-71-9;	;kegg	C09590;	;knapsack	C00001888;	;formula	C38H42N2O6
chebi:16101		chebi:45136	chebi:23999	chebi:4898	chebi:14229		ethylbenzene		Aethylbenzol	ethylbenzene	alpha-methyltoluene	106.16500	YNQLUTRBYVCPMQ-UHFFFAOYSA-N	C8H10	Ethylbenzol	CCc1ccccc1	PHENYLETHANE	Ethylenzene	InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3	Ethylbenzene	Phenylethane				wikipedia	Ethylbenzene;	;cas	100-41-4;	;kegg	C07111;	;hmdb	HMDB59905;	;formula	C8H10;	;gmelin	2990;	;um-bbd_compid	c0116;	;beilstein	1901871;	;drugbank	DB01722;	;reaxys	1901871;	;metacyc	ETHYLBENZENE
chebi:96904				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C24H37N5O3/c1-18-7-9-21(10-8-18)14-27(4)15-23-19(2)13-28(20(3)16-30)24(31)6-5-11-29-22(17-32-23)12-25-26-29/h7-10,12,19-20,23,30H,5-6,11,13-17H2,1-4H3/t19-,20-,23-/m0/s1	C24H37N5O3	443.583	WGPDLCVCGOLGPE-JTAQYXEDSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)C)[C@@H](C)CO		chebi:24995		lincs	LSM-8283;	;formula	C24H37N5O3
chebi:90057				DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:2(11Z,14Z)/0:0)		Diacylglycerol	667.015	Diglyceride	DG(20:5/20:2)	O(C[C@](CO)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])C(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	Diacylglycerol(40:7)	C43H70O5	DG(20:5n3/20:2n6)	DG(20:5w3/20:2w6)	(2S)-3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate	DAG(20:5/20:2)	1-Eicosapentaenoyl-2-eicosadienoyl-sn-glycerol	DAG(20:5n3/20:2n6)	Diacylglycerol(20:5w3/20:2w6)	DAG(40:7)	InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23,25,29,31,41,44H,3-4,6,8-10,15-16,21-22,24,26-28,30,32-40H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,31-29-/t41-/m0/s1	DG(40:7)	DAG(20:5w3/20:2w6)	Diacylglycerol(20:5/20:2)	UGFBSCSGZGEOQP-NGVALLSDSA-N	Diacylglycerol(20:5n3/20:2n6)		chebi:18035		hmdb	HMDB07573;	;pmid	20671299;	;formula	C43H70O5
chebi:109568				2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]propanoic acid butyl ester		BCYKHYUBEZWCKP-UHFFFAOYSA-N	C10H16N4O3S	CCCCOC(=O)C(C)NC1=NNC(=S)NC1=O	272.326	InChI=1S/C10H16N4O3S/c1-3-4-5-17-9(16)6(2)11-7-8(15)12-10(18)14-13-7/h6H,3-5H2,1-2H3,(H,11,13)(H2,12,14,15,18)		chebi:46874		lincs	LSM-20996;	;formula	C10H16N4O3S
chebi:123187				2-[[[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]thio]-1-oxoethyl]hydrazinylidene]methyl]benzoic acid		C24H18ClN5O3S	JYLNAYGPMKWVCZ-UHFFFAOYSA-N	InChI=1S/C24H18ClN5O3S/c25-18-10-12-19(13-11-18)30-22(16-6-2-1-3-7-16)28-29-24(30)34-15-21(31)27-26-14-17-8-4-5-9-20(17)23(32)33/h1-14H,15H2,(H,27,31)(H,32,33)	C1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)Cl)SCC(=O)NN=CC4=CC=CC=C4C(=O)O	491.951				lincs	LSM-34629;	;formula	C24H18ClN5O3S
chebi:100090				2-[(3R,6aS,8S,10aS)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-chlorophenyl)methyl]acetamide		VYCGBAYEGCCJIH-AWAHEQQVSA-N	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=C(C=CC(=C3)F)F)O)O[C@@H]1CC(=O)NCC4=CC=C(C=C4)Cl	C25H29ClF2N2O4	InChI=1S/C25H29ClF2N2O4/c26-18-3-1-16(2-4-18)11-29-25(32)10-21-6-8-23-24(34-21)15-33-14-20(31)13-30(23)12-17-9-19(27)5-7-22(17)28/h1-5,7,9,20-21,23-24,31H,6,8,10-15H2,(H,29,32)/t20-,21+,23+,24-/m1/s1	494.959				lincs	LSM-11469;	;formula	C25H29ClF2N2O4
chebi:86875				lignin cw compound-3069		372.12090298	C20H20O7	PNWVFJGJKJOSBG-ONEGZZNKSA-N	InChI=1S/C20H20O7/c1-24-15-10-13(5-6-14(15)23)19-18(11-22)27-20-16(25-2)8-12(4-3-7-21)9-17(20)26-19/h3-10,18-19,22-23H,11H2,1-2H3/b4-3+	COC=1C=C(C=CC1O)C2C(CO)OC3=C(C=C(\\C=C\\C=O)C=C3O2)OC				formula	C20H20O7
chebi:17978		chebi:20037	chebi:1518		5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid		C8H7NO5	LVJJEIJOKPHQOU-UHFFFAOYSA-N	197.14492	3-Hydroxy-2-methylpyridine-4,5-dicarboxylate	5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid	InChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)	Cc1ncc(C(O)=O)c(C(O)=O)c1O				beilstein	180967;	;kegg	C04604;	;formula	C8H7NO5
chebi:84247				1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)		C41H81O19P3	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	(2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propane-1,2-diyl dihexadecanoate	PIP2[3',4'](16:0/16:0)	1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)	970.99170	InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/t33-,36-,37-,38+,39+,40+,41+/m1/s1	HKWJHKSHEWVOSS-OMDJCSNQSA-N		chebi:16152		reaxys	7793270;	;formula	C41H81O19P3
chebi:73808				Ala-Trp		275.30310	C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	alanyltryptophan	L-Ala-L-Trp	N-L-Alanyl-L-tryptophan	L-alanyl-L-tryptophan	AW	C14H17N3O3	InChI=1S/C14H17N3O3/c1-8(15)13(18)17-12(14(19)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7-8,12,16H,6,15H2,1H3,(H,17,18)(H,19,20)/t8-,12-/m0/s1	WUGMRIBZSVSJNP-UFBFGSQYSA-N		chebi:46761		cas	16305-75-2;	;hmdb	HMDB28698;	;reaxys	4910138;	;formula	C14H17N3O3
chebi:10127		chebi:139857		zonisamide		212.22600	C8H8N2O3S	InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)	zonisamida	NS(=O)(=O)Cc1noc2ccccc12	1,2-Benzisoxazole-3-methanesulfonamide	3-(Sulfamoylmethyl)-1,2-benzisoxazole	zonisamide	UBQNRHZMVUUOMG-UHFFFAOYSA-N	1-(1,2-benzisoxazol-3-yl)methanesulfonamide	Benzo[d]isoxazol-3-yl-methanesulfonamide	zonisamidum		chebi:35358		wikipedia	Zonisamide;	;beilstein	1077076;	;lincs	LSM-3062;	;kegg	D00538	C07504;	;formula	C8H8N2O3S;	;patent	US4172896	JP7877057;	;cas	68291-97-4;	;drugbank	DB00909
chebi:70036		chebi:3297		Cajanin		InChI=1S/C16H12O6/c1-21-9-5-13(19)15-14(6-9)22-7-11(16(15)20)10-3-2-8(17)4-12(10)18/h2-7,17-19H,1H3	5,2',4'-Trihydroxy-7-methoxyisoflavone	ALFNTRJPGFNJQV-UHFFFAOYSA-N	COc1cc(O)c2c(c1)occ(-c1ccc(O)cc1O)c2=O	C16H12O6	3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one	Cajanin	300.26290		chebi:38756		cas	32884-36-9;	;kegg	C10203;	;knapsack	C00002512;	;formula	C16H12O6;	;pmid	21265557
chebi:82282				Tris(2,3-dibromopropyl) phosphate		BrCC(Br)COP(=O)(OCC(Br)CBr)OCC(Br)CBr	697.61100	PQYJRMFWJJONBO-UHFFFAOYSA-N	InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2	C9H15Br6O4P				cas	126-72-7;	;kegg	C19182;	;formula	C9H15Br6O4P
chebi:113610				3-cyclohexyl-1-[[(2S,3S)-8-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C29H39FN4O6S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	GFSCIXLFWMXIKM-ASHZAFPQSA-N	InChI=1S/C29H39FN4O6S/c1-19-16-34(20(2)18-35)28(36)25-15-23(32-41(38,39)24-12-9-21(30)10-13-24)11-14-26(25)40-27(19)17-33(3)29(37)31-22-7-5-4-6-8-22/h9-15,19-20,22,27,32,35H,4-8,16-18H2,1-3H3,(H,31,37)/t19-,20+,27+/m0/s1	590.709		chebi:35358		lincs	LSM-25042;	;formula	C29H39FN4O6S
chebi:15645		chebi:10930	chebi:18611	chebi:10929	chebi:258		(6S)-6-hydroxyhyoscyamine		(6S)-6-hydroxyhyoscyamine	(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate	(3S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate	CN1[C@H]2C[C@@H](C[C@@H]1[C@@H](O)C2)OC(=O)C(CO)c1ccccc1	InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14?,15+,16-/m0/s1	WTQYWNWRJNXDEG-VXUTWAGNSA-N	305.36886	(6S)-hydroxyhyoscyamine	C17H23NO4	(6S)-6-Hydroxyhyoscyamine	(6S)-Hydroxyhyoscyamine		chebi:32876		kegg	C03325;	;formula	C17H23NO4
chebi:126256				[(1S,2aS,8bS)-1-(hydroxymethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone		C1CCC(CC1)C(=O)N2[C@@H]3CNC4=CC=CC=C4[C@@H]3[C@H]2CO	InChI=1S/C18H24N2O2/c21-11-16-17-13-8-4-5-9-14(13)19-10-15(17)20(16)18(22)12-6-2-1-3-7-12/h4-5,8-9,12,15-17,19,21H,1-3,6-7,10-11H2/t15-,16-,17+/m1/s1	300.396	C18H24N2O2	DDEWGOFSYXTMLX-ZACQAIPSSA-N				lincs	LSM-37822;	;formula	C18H24N2O2
chebi:69804				aragoside		C34H44O19	[H]C1[C@@H](O)[C@@H](O)CO[C@@]1([H])O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO)[C@@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C34H44O19/c35-12-23-27(44)28(45)29(46)33(49-23)53-31-30(51-25(43)6-3-15-1-4-17(37)19(39)9-15)24(13-36)50-34(32(31)52-26-11-21(41)22(42)14-48-26)47-8-7-16-2-5-18(38)20(40)10-16/h1-6,9-10,21-24,26-42,44-46H,7-8,11-14H2/b6-3+/t21-,22+,23-,24-,26+,27-,28+,29-,30-,31+,32-,33+,34-/m1/s1	IFKNAQLEQACEOH-YNQIJJLYSA-N	756.70180				pmid	21568305;	;formula	C34H44O19
chebi:116939				1-(3,4-dichlorophenyl)-3-[1-(4-morpholinyl)-1-phenylpropan-2-yl]urea		InChI=1S/C20H23Cl2N3O2/c1-14(23-20(26)24-16-7-8-17(21)18(22)13-16)19(15-5-3-2-4-6-15)25-9-11-27-12-10-25/h2-8,13-14,19H,9-12H2,1H3,(H2,23,24,26)	CC(C(C1=CC=CC=C1)N2CCOCC2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl	C20H23Cl2N3O2	WJMIMXYRGJRXJX-UHFFFAOYSA-N	408.322				lincs	LSM-28388;	;formula	C20H23Cl2N3O2
chebi:62668				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	(Gal)4 (Glc)1 (GlcNAc)3 (Neu5Ac)1 (Cer)1	alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	C84H142N5O51R	alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer	2038.02920	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	Human glycolipid G8	alphaNeu5Ac2->3beta-Gal1->4betaGlcNAc1->3(beta-Gal1->4betaGlcNAc1->6)betaGal1->4betaGlcNAc1->3beta-Gal1->4betaGlc<->Cer		chebi:61096		kegg	G00879;	;pmid	2426270	6194883;	;formula	C84H142N5O51R
chebi:38683				4-nitro-m-cresol		InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3	4-Nitro-5-methylphenol	4-Nitro-3-cresol	3-methyl-4-nitrophenol	PIIZYNQECPTVEO-UHFFFAOYSA-N	153.13542	5-Hydroxy-2-nitrotoluene	Cc1cc(O)ccc1[N+]([O-])=O	2-Nitro-5-hydroxytoluene	C7H7NO3		chebi:88306		cas	2581-34-2;	;beilstein	1868105;	;formula	C7H7NO3
chebi:74606				(11Z,14Z,17Z)-icosatrienoyl-CoA		CoA(20:3(11Z,14Z,17Z))	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,28-30,34-36,40,51-52H,4,7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1	(11Z,14Z,17Z)-eicosatrienoyl-CoA	(11Z,14Z,17Z)-icosatrienoyl-coenzyne A	1056.00200	BVBYYRVLCDMZNJ-UBQHHBPXSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	cis-(omega-3)-icosatrienoyl-CoA	C20:3(omega-3)-CoA	C41H68N7O17P3S	(11Z,14Z,17Z)-eicosatrienoyl-coenzyne A	11Z,14Z,17Z-eicosatrienoyl-CoA		chebi:33184	chebi:51006		kegg	C16179;	;formula	C41H68N7O17P3S;	;lipid_maps_instance	LMFA07050044
chebi:95062				1-[(2-hydroxy-1-naphthalenyl)disulfanyl]-2-naphthalenol		InChI=1S/C20H14O2S2/c21-17-11-9-13-5-1-3-7-15(13)19(17)23-24-20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H	C20H14O2S2	350.457	RFAXLXKIAKIUDT-UHFFFAOYSA-N	C1=CC=C2C(=C1)C=CC(=C2SSC3=C(C=CC4=CC=CC=C43)O)O				lincs	LSM-6312;	;formula	C20H14O2S2
chebi:121849				2-chloro-N-[2-[2-[(5-nitro-2-thiophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide		InChI=1S/C14H11ClN4O4S/c15-11-4-2-1-3-10(11)14(21)16-8-12(20)18-17-7-9-5-6-13(24-9)19(22)23/h1-7H,8H2,(H,16,21)(H,18,20)	C1=CC=C(C(=C1)C(=O)NCC(=O)NN=CC2=CC=C(S2)[N+](=O)[O-])Cl	C14H11ClN4O4S	JRFSFYPJPILXHZ-UHFFFAOYSA-N	366.781		chebi:16180		lincs	LSM-33292;	;formula	C14H11ClN4O4S
chebi:59131				5-chlorosalicylate		Oc1ccc(Cl)cc1C([O-])=O	InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)/p-1	C7H4ClO3	171.55800	NKBASRXWGAGQDP-UHFFFAOYSA-M		chebi:23133	chebi:24675		beilstein	3608526;	;reaxys	3608526;	;gmelin	482088;	;formula	C7H4ClO3;	;pmid	533271	14617643
chebi:72369				phosphatidylserine 44:0-2OH(1-)		C50H97NO12P	935.2835	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	phosphatidylserine(44:0-2OH)	PS 44:0-2OH	PS(44:0-2OH)		chebi:57262		formula	C50H97NO12P
chebi:22598				arabinonolactone		arabinonolactones		chebi:22302		formula	
chebi:92821				3-chloro-2-thiophenecarboxylic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=C(C=CS4)Cl	JMUKWVCHLKIZFA-UHFFFAOYSA-N	InChI=1S/C21H13ClN2O3S2/c22-17-10-13-28-18(17)20(25)26-11-3-4-12-29-21-24-23-19(27-21)16-9-5-7-14-6-1-2-8-15(14)16/h1-2,5-10,13H,11-12H2	C21H13ClN2O3S2	440.925				lincs	LSM-3039;	;formula	C21H13ClN2O3S2
chebi:86310				ENPVVAFFKNIVTPRTP		GluAsnProValValAlaPhePheLysAsnIleValThrProArgThrPro	AOFWFUXCFMSGKM-NWLMNBIHSA-N	1928.23750	L-glutaminyl-L-asparaginyl-L-prolyl-L-valyl-L-valyl-L-alanyl-L-phenylalanyl-L-phenylalanyl-L-lysyl-L-asparaginyl-L-isoleucyl-L-valyl-L-threonyl-L-prolyl-L-arginyl-L-threonyl-L-proline	CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O	C90H142N24O23	E N P V V A F F K N I V T P R T P	InChI=1S/C90H142N24O23/c1-12-48(8)70(85(132)108-69(47(6)7)84(131)111-72(51(11)116)87(134)113-39-23-31-61(113)80(127)101-56(30-21-37-98-90(96)97)76(123)110-71(50(10)115)88(135)114-40-24-33-63(114)89(136)137)109-79(126)59(43-65(94)118)104-75(122)55(29-19-20-36-91)100-77(124)58(42-53-27-17-14-18-28-53)103-78(125)57(41-52-25-15-13-16-26-52)102-73(120)49(9)99-82(129)67(45(2)3)107-83(130)68(46(4)5)106-81(128)62-32-22-38-112(62)86(133)60(44-66(95)119)105-74(121)54(92)34-35-64(93)117/h13-18,25-28,45-51,54-63,67-72,115-116H,12,19-24,29-44,91-92H2,1-11H3,(H2,93,117)(H2,94,118)(H2,95,119)(H,99,129)(H,100,124)(H,101,127)(H,102,120)(H,103,125)(H,104,122)(H,105,121)(H,106,128)(H,107,130)(H,108,132)(H,109,126)(H,110,123)(H,111,131)(H,136,137)(H4,96,97,98)/t48?,49-,50?,51?,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,67-,68-,69-,70-,71-,72-/m0/s1	Glu-Asn-Pro-Val-Val-Ala-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro		chebi:15841		pmid	26082772;	;formula	C90H142N24O23
chebi:29428				thiofulminic acid		S=N#C	[CH(NS)]	59.09138	KJGUCJCRKUJYAI-UHFFFAOYSA-N	methylidyneazane sulfide	HCNS	(methylidyneammoniumyl)sulfanide	hydrido(thionitrosyl-kappaN)carbon	InChI=1S/CHNS/c1-2-3/h1H	CHNS				beilstein	1900523;	;gmelin	100534;	;formula	CHNS
chebi:5535				Grandisin		Grandisin	ZPINJJOPURFFNV-WJWAULOUSA-N	InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3/t13-,14-,21-,22-/m0/s1	C24H32O7	432.508	COc1cc(cc(OC)c1OC)[C@H]1O[C@@H]([C@@H](C)[C@@H]1C)c1cc(OC)c(OC)c(OC)c1				cas	53250-50-3;	;kegg	C10622;	;knapsack	C00002607;	;formula	C24H32O7
chebi:130154				(1S,5R)-6-(benzenesulfonyl)-7-[4-(2-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		C24H24N2O2S	CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4S(=O)(=O)C5=CC=CC=C5	404.527	TXUWUZPRXHXNFD-VSGJHWFKSA-N	InChI=1S/C24H24N2O2S/c1-17-7-5-6-10-21(17)18-11-13-19(14-12-18)24-22-15-25-16-23(24)26(22)29(27,28)20-8-3-2-4-9-20/h2-14,22-25H,15-16H2,1H3/t22-,23+,24?				lincs	LSM-41704;	;formula	C24H24N2O2S
chebi:34540				Ar5Cer		C55H95N4O28R	Ar5Cer	1260.355	GalNAc-alpha1->4GalNAc-beta1->4GlcNAc-beta1->3Man-beta1->4Glc-beta1->1'Cer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H]1O)NC([*])=O				kegg	C13923	G00849;	;formula	C55H95N4O28R
chebi:97788				2-[(2S,4aR,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide		CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@@H](CC[C@H](O3)CC(=O)NCC4=CC=CC=C4F)N(C2=O)C	InChI=1S/C25H30FN3O6S/c1-3-36(32,33)28-17-8-11-22-19(12-17)25(31)29(2)21-10-9-18(35-23(21)15-34-22)13-24(30)27-14-16-6-4-5-7-20(16)26/h4-8,11-12,18,21,23,28H,3,9-10,13-15H2,1-2H3,(H,27,30)/t18-,21+,23-/m0/s1	C25H30FN3O6S	519.588	MAZJZTZSELFTOO-ZEYPLWLESA-N		chebi:35358		lincs	LSM-9167;	;formula	C25H30FN3O6S
chebi:7451				naftifine		OZGNYLLQHRPOBR-DHZHZOJOSA-N	naftifin	(2E)-N-methyl-N-(1-naphthylmethyl)-3-phenylprop-2-en-1-amine	trans-N-cinnamyl-N-methyl-(1-naphthylmethyl)amine	CN(C\\C=C\\c1ccccc1)Cc1cccc2ccccc12	InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+	naftifine	(E)-N-cinnamyl-N-methyl-1-naphthalenemethylamine	naftifinum	287.39810	C21H21N	naftifina		chebi:32876		wikipedia	Naftifine;	;kegg	D08245	C08071;	;hmdb	HMDB14873;	;formula	C21H21N;	;patent	US4282251	BE853976;	;cas	65472-88-0;	;drugbank	DB00735;	;pmid	6388170	18212112	25294700	24196340;	;reaxys	2983617
chebi:98198				3-[3-[(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-(piperidine-1-carbonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]benzonitrile		InChI=1S/C32H36N4O3S/c1-32(2,3)40(39)36-21-26-19-27(31(38)35-14-5-4-6-15-35)34-30(29(26)28(36)13-16-37)25-12-8-11-24(18-25)23-10-7-9-22(17-23)20-33/h7-12,17-19,28,37H,4-6,13-16,21H2,1-3H3/t28-,40-/m1/s1	556.721	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)N5CCCCC5	C32H36N4O3S	QJZRVXNBJYVZFW-VAJZRNNVSA-N		chebi:18379		lincs	LSM-9577;	;formula	C32H36N4O3S
chebi:57937				2-aminomuconate(2-)		InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/p-2/b3-1+,4-2-	(2Z,4E)-2-aminohexa-2,4-dienedioate	N\\C(=C/C=C/C([O-])=O)C([O-])=O	155.10820	2-aminomuconate dianion	ZRHONLCTYUYMIQ-TZFCGSKZSA-L	C6H5NO4		chebi:28965		formula	C6H5NO4
chebi:83165				venturicidin		aabomycin	venturicidins	aabomycins		chebi:25106		wikipedia	Venturicidin;	;formula	
chebi:23140				chlorodienelactone		chlorodienelactones		chebi:25000		formula	
chebi:38545				rosuvastatin		C22H28FN3O6S	(3R,5S,6E)-7-{4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid	InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1	(3R,5S,6E)-7-{4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-(propan-2-yl)pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid	rosuvastatin	481.53800	CC(C)c1nc(nc(-c2ccc(F)cc2)c1\\C=C\\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)S(C)(=O)=O	BPRHUIZQVSMCRT-VEUZHWNKSA-N	(3R,5S,6E)-7-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(ethyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-6-heptenoic acid		chebi:35358	chebi:35972		wikipedia	Rosuvastatin;	;cas	287714-41-4;	;kegg	D08492;	;hmdb	HMDB15230;	;formula	C22H28FN3O6S;	;drugbank	DB01098;	;beilstein	9670765;	;patent	US2013035316;	;pmid	24440960	23944632	24072337	23806820	24452083	23881596	24230979	24259612	24467235	18509206	24434545	24076297	24156555	24417785	19724024	24353409	19956889	24253250	24333476	24410968	24163149	24304551	24076283	24440231	24456217	17970755	24444439;	;reaxys	9670765
chebi:64273				erythromycin C		C36H65NO13	3''-O-Demethylerythromycin	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	719.90020	MWFRKHPRXPSWNT-QNPWSHAKSA-N	(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione	InChI=1S/C36H65NO13/c1-13-24-36(10,45)29(40)19(4)26(38)17(2)15-35(9,44)31(50-33-27(39)23(37(11)12)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,43)30(41)22(7)47-25/h17-25,27-31,33,39-41,43-45H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1		chebi:48923		pmid	4995842	15870344	15530995	4587460;	;kegg	C06616;	;formula	C36H65NO13;	;lipid_maps_instance	LMPK04000009;	;cas	1675-02-1;	;patent	US5476843;	;metacyc	CPD-13951;	;reaxys	75000
chebi:119843				N-(3,5-dichlorophenyl)-2-[[4-methyl-5-[4-methyl-2-(5-methyl-3-isoxazolyl)-5-thiazolyl]-1,2,4-triazol-3-yl]thio]acetamide		C19H16Cl2N6O2S2	TUORKXFFOJJSQV-UHFFFAOYSA-N	495.408	InChI=1S/C19H16Cl2N6O2S2/c1-9-4-14(26-29-9)18-22-10(2)16(31-18)17-24-25-19(27(17)3)30-8-15(28)23-13-6-11(20)5-12(21)7-13/h4-7H,8H2,1-3H3,(H,23,28)	CC1=CC(=NO1)C2=NC(=C(S2)C3=NN=C(N3C)SCC(=O)NC4=CC(=CC(=C4)Cl)Cl)C		chebi:13248		lincs	LSM-31287;	;formula	C19H16Cl2N6O2S2
chebi:109356				1-(4,5-dihydrothiazol-2-yl)-3-phenylurea		C10H11N3OS	OMBKPYVPESRSDE-UHFFFAOYSA-N	221.280	InChI=1S/C10H11N3OS/c14-9(13-10-11-6-7-15-10)12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,12,13,14)	C1CSC(=N1)NC(=O)NC2=CC=CC=C2				lincs	LSM-20754;	;formula	C10H11N3OS
chebi:98294				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide		InChI=1S/C28H29N3O6/c1-35-23-7-3-2-5-17(23)15-30-26(33)13-20-12-22-21-11-19(31-28(34)18-6-4-10-29-14-18)8-9-24(21)37-27(22)25(16-32)36-20/h2-11,14,20,22,25,27,32H,12-13,15-16H2,1H3,(H,30,33)(H,31,34)/t20-,22+,25-,27-/m0/s1	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	FJJBSMMGLKBUIQ-BUZLNKNLSA-N	C28H29N3O6	503.547				lincs	LSM-9673;	;formula	C28H29N3O6
chebi:90897				protoviolaceinic acid		HNIIMOJBRIPGHJ-UHFFFAOYSA-N	C21H15N3O3	N1C(=CC(=C1C(=O)O)C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=C(C=C5)O	InChI=1S/C21H15N3O3/c25-11-5-6-18-13(7-11)16(10-23-18)19-8-14(20(24-19)21(26)27)15-9-22-17-4-2-1-3-12(15)17/h1-10,22-25H,(H,26,27)	357.363	5-(5-hydroxy-1H-indol-3-yl)-3-(1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid		chebi:26454	chebi:25384		metacyc	CPD-14319;	;pmid	21779844	17925955;	;formula	C21H15N3O3;	;reaxys	11281439
chebi:96636				N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide		583.722	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@@H](C)CO	GOIFBKSVWMRRGJ-IWHLBADBSA-N	InChI=1S/C29H33N3O6S2/c1-21-5-10-26(11-6-21)39(34,35)31(4)19-28-22(2)18-32(23(3)20-33)40(36,37)29-12-9-25(17-27(29)38-28)8-7-24-13-15-30-16-14-24/h5-6,9-17,22-23,28,33H,18-20H2,1-4H3/t22-,23+,28+/m1/s1	C29H33N3O6S2		chebi:35358		lincs	LSM-8015;	;formula	C29H33N3O6S2
chebi:117720				1-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		572.712	InChI=1S/C31H45FN4O5/c1-21-18-36(22(2)20-37)30(38)27-17-26(34(4)5)14-15-28(27)41-23(3)9-7-8-16-40-29(21)19-35(6)31(39)33-25-12-10-24(32)11-13-25/h10-15,17,21-23,29,37H,7-9,16,18-20H2,1-6H3,(H,33,39)/t21-,22-,23+,29+/m1/s1	C31H45FN4O5	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F	AGSKCAQZMPMVIM-NBOGMJGSSA-N		chebi:24995		lincs	LSM-29169;	;formula	C31H45FN4O5
chebi:101839				N-[(2R,3R,6S)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(3-pyridinyl)acetamide		InChI=1S/C21H26ClN3O5S/c22-17-5-1-2-6-20(17)31(28,29)24-11-9-16-7-8-18(19(14-26)30-16)25-21(27)12-15-4-3-10-23-13-15/h1-6,10,13,16,18-19,24,26H,7-9,11-12,14H2,(H,25,27)/t16-,18+,19-/m0/s1	C1C[C@H]([C@@H](O[C@@H]1CCNS(=O)(=O)C2=CC=CC=C2Cl)CO)NC(=O)CC3=CN=CC=C3	WMHOVAQHNBVIPJ-UHOSZYNNSA-N	C21H26ClN3O5S	467.968				lincs	LSM-13201;	;formula	C21H26ClN3O5S
chebi:99366				N-[(1R,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		411.452	C22H25N3O5	CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CN=CC=C4	IUZUJTQXZTXMFN-RWCSOYMTSA-N	InChI=1S/C22H25N3O5/c1-25(2)20(27)10-15-9-17-16-8-14(24-22(28)13-4-3-7-23-11-13)5-6-18(16)30-21(17)19(12-26)29-15/h3-8,11,15,17,19,21,26H,9-10,12H2,1-2H3,(H,24,28)/t15-,17+,19+,21-/m0/s1				lincs	LSM-10745;	;formula	C22H25N3O5
chebi:27619		chebi:24503	chebi:5665		heparin glucosamine		(C34H55N3O42S5)n	heparin-glucosamine	Heparin-glucosamine		chebi:24505		kegg	C02834;	;formula	(C34H55N3O42S5)n
chebi:82610				6-linalyl-2-O,3-dimethylflaviolin		VOXTWWMONIHUIK-UHFFFAOYSA-N	InChI=1S/C22H26O5/c1-7-22(5,10-8-9-12(2)3)17-15(23)11-14-16(20(17)26)18(24)13(4)21(27-6)19(14)25/h7,9,11,23,26H,1,8,10H2,2-6H3	COC1=C(C)C(=O)c2c(O)c(c(O)cc2C1=O)C(C)(CCC=C(C)C)C=C	C22H26O5	370.43880	6-(3,7-dimethylocta-1,6-dien-3-yl)-5,7-dihydroxy-2-methoxy-3-methyl-1,4-naphthoquinone		chebi:132157	chebi:47985		pmid	20937800;	;reaxys	21763058;	;formula	C22H26O5;	;metacyc	CPD-16659
chebi:82206				(4S)-Limonene-1,2-epoxide		C10H16O	CC(=C)[C@H]1CCC2(C)OC2C1	CCEFMUBVSUDRLG-IDKOKCKLSA-N	InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m0/s1	152.23340				kegg	C19081;	;formula	C10H16O
chebi:57998		chebi:88352		3-phosphoglycerate(3-)		C(C(COP(=O)([O-])[O-])O)([O-])=O	183.034	C3H4O7P	InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3	OSJPPGNTCRNQQC-UHFFFAOYSA-K		chebi:61304	chebi:132960		formula	183.034	C3H4O7P
chebi:70202				6-C-[2-O-alpha-L-rhamnopyranosyl-(1''->2')]-beta-D-xylopyranosylluteolin		(1S)-1,5-anhydro-2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-xylitol	564.49210	KWYUKTMFRNMTME-XDUIEAMJSA-N	InChI=1S/C26H28O14/c1-8-19(32)22(35)23(36)26(38-8)40-25-20(33)14(31)7-37-24(25)18-13(30)6-16-17(21(18)34)12(29)5-15(39-16)9-2-3-10(27)11(28)4-9/h2-6,8,14,19-20,22-28,30-36H,7H2,1H3/t8-,14+,19-,20-,22+,23+,24-,25+,26-/m0/s1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O	C26H28O14				pmid	21080643;	;formula	C26H28O14;	;reaxys	21148643
chebi:131231				N-[(2R,4aS,12aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide		CC(C)C(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@@H](O3)CC(=O)NC4=CC=C(C=C4)Cl)N(C2=O)C	C26H30ClN3O5	InChI=1S/C26H30ClN3O5/c1-15(2)25(32)29-18-8-11-22-20(12-18)26(33)30(3)21-10-9-19(35-23(21)14-34-22)13-24(31)28-17-6-4-16(27)5-7-17/h4-8,11-12,15,19,21,23H,9-10,13-14H2,1-3H3,(H,28,31)(H,29,32)/t19-,21+,23-/m1/s1	BJKJBDLJWILHTF-UNWVZKJWSA-N	499.987		chebi:13248		lincs	LSM-14412;	;formula	C26H30ClN3O5
chebi:93330				6-(4-fluoro-1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine		InChI=1S/C20H14FN3O2S/c21-18-14(4-6-17-19(18)26-11-25-17)12-3-5-16-15(8-12)20(24-10-23-16)22-9-13-2-1-7-27-13/h1-8,10H,9,11H2,(H,22,23,24)	379.409	MYVQRBFVXBKGNN-UHFFFAOYSA-N	C20H14FN3O2S	C1OC2=C(O1)C(=C(C=C2)C3=CC4=C(C=C3)N=CN=C4NCC5=CC=CS5)F				lincs	LSM-3692;	;formula	C20H14FN3O2S
chebi:51315				iodoethene		1-iodoethylene	iodoethene	InChI=1S/C2H3I/c1-2-3/h2H,1H2	153.94969	C2H3I	iodoethylene	IC=C	GHXZPUGJZVBLGC-UHFFFAOYSA-N	vinyl iodide				beilstein	1731578;	;cas	593-66-8;	;gmelin	793466;	;formula	C2H3I
chebi:113338				4-chloro-N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C22H32ClN5O5S/c1-16-11-28(17(2)14-29)22(30)5-4-10-27-12-19(24-25-27)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,12,16-17,21,29H,4-5,10-11,13-15H2,1-3H3/t16-,17+,21+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@@H](C)CO	FLBHXJCYMARYBO-WWMYMODYSA-N	514.040	C22H32ClN5O5S		chebi:24995		lincs	LSM-24749;	;formula	C22H32ClN5O5S
chebi:117058				5-amino-4-(1H-benzimidazol-2-yl)-2,2-dimethyl-1-phenyl-3-pyrrolone		InChI=1S/C19H18N4O/c1-19(2)16(24)15(17(20)23(19)12-8-4-3-5-9-12)18-21-13-10-6-7-11-14(13)22-18/h3-11H,20H2,1-2H3,(H,21,22)	318.373	C19H18N4O	CC1(C(=O)C(=C(N1C2=CC=CC=C2)N)C3=NC4=CC=CC=C4N3)C	BCQYVFDKVZDNIE-UHFFFAOYSA-N		chebi:23763		lincs	LSM-28505;	;formula	C19H18N4O
chebi:102015				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide		JDHZCDHPHAWVKT-HZMVEIRTSA-N	377.436	C19H27N3O5	InChI=1S/C19H27N3O5/c1-21(2)18(24)9-15-3-4-16-17(27-15)12-26-11-14(23)10-22(16)19(25)13-5-7-20-8-6-13/h5-8,14-17,23H,3-4,9-12H2,1-2H3/t14-,15+,16+,17-/m0/s1	CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2C(=O)C3=CC=NC=C3)O		chebi:26420	chebi:33859		lincs	LSM-13376;	;formula	C19H27N3O5
chebi:83223				L-erythro-N-acylsphingosine		CCCCCCCCCCCCC\\C=C\\[C@H](O)[C@@H](CO)NC([*])=O	C19H36NO3R	L-erythro-N-acylsphing-4-enine	L-erythro-ceramide				pmid	8567691;	;formula	C19H36NO3R
chebi:99965				N-[(2S,3R)-4-[[(2R)-1-hydroxypropan-2-yl]-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-methoxy-3-methylbutyl]-N-methyl-4-oxanecarboxamide		503.556	C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@@H](CN(C)C(=O)C2CCOCC2)OC	InChI=1S/C24H36F3N3O5/c1-16(21(34-4)14-29(3)22(32)18-9-11-35-12-10-18)13-30(17(2)15-31)23(33)28-20-7-5-19(6-8-20)24(25,26)27/h5-8,16-18,21,31H,9-15H2,1-4H3,(H,28,33)/t16-,17-,21-/m1/s1	C24H36F3N3O5	NYUANTAUILYKHE-CBGDNZLLSA-N				lincs	LSM-11344;	;formula	C24H36F3N3O5
chebi:99706				4-[4-[(2S,3S,4S)-2-cyano-4-(hydroxymethyl)-3-azetidinyl]phenyl]-N,N-dimethylbenzamide		InChI=1S/C20H21N3O2/c1-23(2)20(25)16-9-5-14(6-10-16)13-3-7-15(8-4-13)19-17(11-21)22-18(19)12-24/h3-10,17-19,22,24H,12H2,1-2H3/t17-,18-,19+/m1/s1	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3C#N)CO	C20H21N3O2	BHVPTKKRAGQFTB-QRVBRYPASA-N	335.400				lincs	LSM-11085;	;formula	C20H21N3O2
chebi:132696				alpha-colubrine		3-methoxystrychnidin-10-one	364.438	CAPUGADOGHKUQS-JPPAUQSISA-N	C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC=C(C6)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]	InChI=1S/C22H24N2O3/c1-26-13-2-3-15-16(8-13)24-19(25)10-17-20-14-9-18-22(15,21(20)24)5-6-23(18)11-12(14)4-7-27-17/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3/t14-,17-,18-,20-,21-,22+/m0/s1	C22H24N2O3	3-methoxystrychnine		chebi:35618		cas	509-44-4;	;knapsack	C00025153;	;formula	C22H24N2O3;	;reaxys	57558
chebi:100016				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(pyridin-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		InChI=1S/C19H29N3O4/c1-2-21-19(24)9-16-3-4-17-18(26-16)13-25-12-15(23)11-22(17)10-14-5-7-20-8-6-14/h5-8,15-18,23H,2-4,9-13H2,1H3,(H,21,24)/t15-,16+,17-,18+/m1/s1	C19H29N3O4	CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2CC3=CC=NC=C3)O	363.452	MKIQWJGRPCGZSV-XDNAFOTISA-N		chebi:18000		lincs	LSM-11395;	;formula	C19H29N3O4
chebi:106040				5-[[2-[(3-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxymethyl]-2-furancarboxylic acid methyl ester		InChI=1S/C24H23NO5/c1-16-5-3-6-17(13-16)14-25-12-11-19-20(23(25)26)7-4-8-21(19)29-15-18-9-10-22(30-18)24(27)28-2/h3-10,13H,11-12,14-15H2,1-2H3	C24H23NO5	405.444	APPKDJFEFITDLH-UHFFFAOYSA-N	CC1=CC(=CC=C1)CN2CCC3=C(C2=O)C=CC=C3OCC4=CC=C(O4)C(=O)OC				lincs	LSM-17401;	;formula	C24H23NO5
chebi:133571				eugenol sulfate(1-)		2-methoxy-4-(prop-2-en-1-yl)phenyl sulfate	C10H11O5S	4-allyl-2-methoxyphenyl sulfate	[O-]S(OC=1C=CC(=CC1OC)CC=C)(=O)=O	InChI=1S/C10H12O5S/c1-3-4-8-5-6-9(10(7-8)14-2)15-16(11,12)13/h3,5-7H,1,4H2,2H3,(H,11,12,13)/p-1	243.258	XWAZTQUZONPJEW-UHFFFAOYSA-M		chebi:58958		formula	C10H11O5S
chebi:98703				N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		InChI=1S/C25H30N4O4S/c1-15-12-26-16(2)14-33-20-11-17(9-10-18(20)25(31)29(3)13-21(15)32-4)27-23(30)24-28-19-7-5-6-8-22(19)34-24/h5-11,15-16,21,26H,12-14H2,1-4H3,(H,27,30)/t15-,16-,21-/m0/s1	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C	HNVRJEXAKGMODG-QYWGDWMGSA-N	482.597	C25H30N4O4S		chebi:24995		lincs	LSM-10082;	;formula	C25H30N4O4S
chebi:107182				8-bromo-6-ethyl-N-(2-oxolanylmethyl)-3-benzo[b][1,4]benzothiazepinecarboxamide		445.374	FWDGNGNJNVPPMH-UHFFFAOYSA-N	CCC1=NC2=C(C=CC(=C2)C(=O)NCC3CCCO3)SC4=C1C=C(C=C4)Br	C21H21BrN2O2S	InChI=1S/C21H21BrN2O2S/c1-2-17-16-11-14(22)6-8-19(16)27-20-7-5-13(10-18(20)24-17)21(25)23-12-15-4-3-9-26-15/h5-8,10-11,15H,2-4,9,12H2,1H3,(H,23,25)				lincs	LSM-18536;	;formula	C21H21BrN2O2S
chebi:36953				2-benzothiophene		c1ccc2cscc2c1	C8H6S	134.19924	2-benzothiophene	LYTMVABTDYMBQK-UHFFFAOYSA-N	benzo[c]thiophene	isobenzothiophene	InChI=1S/C8H6S/c1-2-4-8-6-9-5-7(8)3-1/h1-6H		chebi:35857		wikipedia	Benzo(c)thiophene;	;beilstein	1280862;	;formula	C8H6S;	;gmelin	874374;	;cas	270-82-6;	;reaxys	1280862
chebi:95396				N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C29H42N4O5	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C	526.669	FBKKOHUHBUWDTB-YHZQYDDPSA-N	InChI=1S/C29H42N4O5/c1-20-17-33(21(2)19-34)29(36)25-16-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)38-22(3)8-6-7-15-37-27(20)18-32(4)5/h9-14,16,20-22,27,34H,6-8,15,17-19H2,1-5H3,(H,31,35)/t20-,21-,22+,27+/m1/s1		chebi:24995		lincs	LSM-6775;	;formula	C29H42N4O5
chebi:86001				5-hydroxy-2,4-dioxopentanoate		145.09070	5-hydroxy-2,4-dioxopentanoate	OCC(=O)CC(=O)C([O-])=O	C5H5O5	5-hydroxy-2,4-dioxovalerate	InChI=1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h6H,1-2H2,(H,9,10)/p-1	(hydroxyacetyl)pyruvate	PHPQIPPBBQUFII-UHFFFAOYSA-M		chebi:36059		kegg	C05406;	;formula	C5H5O5
chebi:84568				4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate(3-)		3-aminopropyl 4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl phosphate	4-O-[4-O-(N-acetyl-alpha-D-glucosaminylphospho)-N-acetyl-alpha-D-glucosaminylphospho]-N-acetyl-alpha-D-glucosaminyl 3-aminopropyl phosphate	3-aminopropyl 1-O-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl phosphate 4-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl phosphate 4-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl phosphate)]]	InChI=1S/C27H51N4O25P3/c1-10(35)29-16-20(39)19(38)13(7-32)49-25(16)55-58(44,45)52-24-15(9-34)51-27(18(22(24)41)31-12(3)37)56-59(46,47)53-23-14(8-33)50-26(17(21(23)40)30-11(2)36)54-57(42,43)48-6-4-5-28/h13-27,32-34,38-41H,4-9,28H2,1-3H3,(H,29,35)(H,30,36)(H,31,37)(H,42,43)(H,44,45)(H,46,47)/p-3/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-/m1/s1	921.60480	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OCCCN)O[C@@H]2CO)O[C@@H]1CO	FTNHZQHTMOHOHC-WJMQZSTBSA-K	4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosylphospho)-2-acetamido-2-deoxy-alpha-D-glucopyranosylphospho]-2-acetamido-2-deoxy-alpha-D-glucopyranosyl 3-aminopropyl phosphate	C27H48N4O25P3				pmid	25383107;	;formula	C27H48N4O25P3
chebi:90856				alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNac-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-ceramide(2-)		C52H82N4O39R2	O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]2O)O)CO)CO)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O[C@H]4[C@@H]([C@@H](O[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(C)=O)([C@@H]([C@H](O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])CO)O)[H])C([O-])=O)[C@H]([C@H](O4)CO)O)O)NC(C)=O	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-ceramide(2-)	GD1c ganglioside(2-)	1387.213	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-ceramide		chebi:88057		formula	C52H82N4O39R2
chebi:65088				behenoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(docosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}	Behenoyl-CoA	InChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/t32-,36-,37-,38+,42-/m1/s1	docosanoyl-coenzyme A	C43H78N7O17P3S	1090.10200	CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	Behenyl-coenzyme A	NDDZLVOCGALPLR-GNSUAQHMSA-N	behenyl CoA	Docosanoyl-CoA	behenoyl-coenzyme A		chebi:61910		kegg	C16528;	;formula	C43H78N7O17P3S;	;cas	24330-89-0;	;metacyc	CPD-10279;	;pmid	9546340	3958710	2051161;	;reaxys	21148613
chebi:73478		chebi:55386		acetylide		alkynylmetal compound	alkynylmetal compounds	acetylides		chebi:73474		wikipedia	Acetylide;	;formula	
chebi:46637				pentaoxotungstate(4-)		263.83700	pentaoxidotungstate(4-)	O5W	pentaoxidotungstate(VI)	[WO5](4-)	FQOJREPIEDNPMZ-UHFFFAOYSA-N	pentaoxowolframate(4-)	[O-][W]([O-])([O-])([O-])=O	InChI=1S/5O.W/q;4*-1;				gmelin	1455060;	;formula	O5W
chebi:64183				ubiquinol-10		C59H92O4	reduced coenzyme Q10	coenzyme Q10-H2	2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylbenzene-1,4-diol	QNTNKSLOFHEFPK-UPTCCGCDSA-N	InChI=1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+	865.35940	COc1c(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c(O)c1OC	ubiquinol-10	CoQ10H2		chebi:17976		hmdb	HMDB13111;	;formula	C59H92O4;	;metacyc	CPD-9958;	;patent	US2011124062	US7524993	US2011136191	WO2009025277	CN101842340	CN101432256	WO2009044852	US2010234643	WO2011132718	US2011123505	US2011263906	WO2009025372	US2010168249;	;pmid	17955966	11319712	18021919	18173722	10416034	20815779	10993485	19390647	17996879	20667755	15942122	22316107	17228924;	;reaxys	2034916
chebi:94457				4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide		C22H24N2O8	444.435	InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,12-15,17,25,27,32H,1-3H3,(H2,23,31)	CC1C2C(C3C(C(=O)C(C(=O)C3(C(=O)C2C(=O)C4=C1C=CC=C4O)O)C(=O)N)N(C)C)O	VXVNYCRICCVPTD-UHFFFAOYSA-N				lincs	LSM-5179;	;formula	C22H24N2O8
chebi:19623		chebi:34284		2-hydroxy-7-hydroxymethylchromene-2-carboxylate		2-hydroxy-7-hydroxymethylchromene-2-carboxylate	OCc1ccc2C=CC(O)(Oc2c1)C(O)=O	222.195	RAPNWMUVBAAVEA-UHFFFAOYSA-N	C11H10O5	2-Hydroxy-7-hydroxymethylchromene-2-carboxylate	InChI=1S/C11H10O5/c12-6-7-1-2-8-3-4-11(15,10(13)14)16-9(8)5-7/h1-5,12,15H,6H2,(H,13,14)		chebi:38674		cas	156605-24-2;	;um-bbd_compid	c0708;	;kegg	C14106;	;formula	C11H10O5
chebi:96549				3-(1,3-benzodioxol-5-yl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		InChI=1S/C30H31F3N4O6/c1-17-13-37(18(2)15-38)28(39)23-10-20(19-5-4-6-21(9-19)30(31,32)33)12-34-27(23)43-26(17)14-36(3)29(40)35-22-7-8-24-25(11-22)42-16-41-24/h4-12,17-18,26,38H,13-16H2,1-3H3,(H,35,40)/t17-,18+,26-/m0/s1	600.587	CDAZLJBZDLYAFI-DFXHWTJYSA-N	C30H31F3N4O6	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)C(F)(F)F)O[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@H](C)CO				lincs	LSM-7928;	;formula	C30H31F3N4O6
chebi:83815				(10S,11S)-dihydroxy-10,11-dihydrocarbamazepine		InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1	NC(=O)N1c2ccccc2[C@H](O)[C@@H](O)c2ccccc12	(-)-(S,S)-trans-10,11-dihydro-10,11-dihydroxy-5H-dibenzo[b,f]azepine-5-carboxamide	C15H14N2O3	270.28330	(10S,11S)-10,11-dihydroxy-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide	PRGQOPPDPVELEG-KBPBESRZSA-N		chebi:83532		reaxys	6278699;	;formula	C15H14N2O3
chebi:129449				1-[[(2S,3R)-8-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C29H33FN4O6S	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	JVHWMDYUDFIPKY-SEXOINJZSA-N	584.661	InChI=1S/C29H33FN4O6S/c1-19-16-34(20(2)18-35)28(36)25-15-23(32-41(38,39)24-7-5-4-6-8-24)13-14-26(25)40-27(19)17-33(3)29(37)31-22-11-9-21(30)10-12-22/h4-15,19-20,27,32,35H,16-18H2,1-3H3,(H,31,37)/t19-,20-,27-/m1/s1		chebi:35358		lincs	LSM-41000;	;formula	C29H33FN4O6S
chebi:133055				4''-hydroxycannabidiol		330.462	4''-OH-cannabidiol	4''-hydroxy-cannabidiol	4''-HO-cannabidiol	InChI=1S/C21H30O3/c1-13(2)17-9-8-14(3)10-18(17)21-19(23)11-16(12-20(21)24)7-5-6-15(4)22/h10-12,15,17-18,22-24H,1,5-9H2,2-4H3/t15?,17-,18+/m0/s1	UZIVICVRBBCBHK-XSRYCBBQSA-N	C=1(C(=CC(=CC1O)CCCC(C)O)O)[C@H]2[C@](CCC(=C2)C)([H])C(C)=C	4''-HO-CBD	C21H30O3	(1'R,2'R)-4-(4-hydroxypentyl)-5'-methyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydrobiphenyl-2,6-diol	4''-OH-CBD	4''-hydroxy-CBD		chebi:35681		pmid	21704641;	;formula	C21H30O3;	;reaxys	22690713
chebi:87284				PF-670462 free base(2+)		C19H22FN5	InChI=1S/C19H20FN5/c20-14-8-6-13(7-9-14)17-18(16-10-11-22-19(21)24-16)25(12-23-17)15-4-2-1-3-5-15/h6-12,15H,1-5H2,(H2,21,22,24)/p+2	339.40880	PF-670462 free base dication	WUDBUIUHVNECTM-UHFFFAOYSA-P	[H+].[H+].Nc1nccc(n1)-c1c(ncn1C1CCCCC1)-c1ccc(F)cc1				formula	C19H22FN5
chebi:129327				(1S)-N-(4-fluorophenyl)-1'-[(2-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C29H26F2N4O4/c1-39-19-10-11-21-23(12-19)33-26-24(13-36)35(28(38)32-18-8-6-17(30)7-9-18)16-29(25(21)26)14-34(15-29)27(37)20-4-2-3-5-22(20)31/h2-12,24,33,36H,13-16H2,1H3,(H,32,38)/t24-/m1/s1	532.539	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)C(=O)C5=CC=CC=C5F)C(=O)NC6=CC=C(C=C6)F)CO	C29H26F2N4O4	ZECSINWKGOCVAW-XMMPIXPASA-N				lincs	LSM-40878;	;formula	C29H26F2N4O4
chebi:117430				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C24H32N2O5	LQLAETCVZWZFIB-ISYUWZRGSA-N	428.522	C1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	InChI=1S/C24H32N2O5/c27-14-21-24-19(12-17(30-21)13-23(29)26-8-2-1-3-9-26)18-11-16(6-7-20(18)31-24)25-22(28)10-15-4-5-15/h6-7,11,15,17,19,21,24,27H,1-5,8-10,12-14H2,(H,25,28)/t17-,19-,21-,24+/m1/s1				lincs	LSM-28879;	;formula	C24H32N2O5
chebi:126886				(1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-[2-(4-morpholinyl)-1-oxoethyl]-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)CN5CCOCC5)C(=O)NC6=CC=C(C=C6)F)CO	551.610	MQKDKSGZCVNGPN-DEOSSOPVSA-N	InChI=1S/C29H34FN5O5/c1-32-23-13-21(39-2)7-8-22(23)26-27(32)24(15-36)35(28(38)31-20-5-3-19(30)4-6-20)18-29(26)16-34(17-29)25(37)14-33-9-11-40-12-10-33/h3-8,13,24,36H,9-12,14-18H2,1-2H3,(H,31,38)/t24-/m0/s1	C29H34FN5O5				lincs	LSM-38449;	;formula	C29H34FN5O5
chebi:29796				oxidodinitrate(.1-)		N2O	[N2O](.-)	[N-]=[N]=O	NLBWPJGNGYHCQO-UHFFFAOYSA-N	InChI=1S/N2O/c1-2-3/q-1	44.01288	N2O(.-)	oxidodinitrate(.1-)				formula	N2O
chebi:81703				(R)-Hemiketal		319.35200	CC1(O)O[C@@H](CC(=O)S[*])CC2=C1C(=O)c1c(O)cccc1C2	C16H15O5S				kegg	C18357;	;formula	C16H15O5S
chebi:81602				Pyrene-4,5-dione		O=c1c2cccc3ccc4cccc(c4c23)c1=O	InChI=1S/C16H8O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8H	232.23350	JKCATVQPENLMQJ-UHFFFAOYSA-N	C16H8O2	4,5-Pyrenequinone				cas	6217-22-7;	;kegg	C18251;	;formula	C16H8O2
chebi:108580				6-(6-methoxy-1,3-benzodioxol-5-yl)-7-furo[3,2-g][1]benzopyranone		COC1=CC2=C(C=C1C3=CC4=C(C=C5C(=C4)C=CO5)OC3=O)OCO2	336.296	PENSQRMNZZWMGV-UHFFFAOYSA-N	InChI=1S/C19H12O6/c1-21-16-8-18-17(23-9-24-18)6-12(16)13-5-11-4-10-2-3-22-14(10)7-15(11)25-19(13)20/h2-8H,9H2,1H3	C19H12O6				lincs	LSM-19954;	;formula	C19H12O6
chebi:95370				(2S,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-2-azetidinecarbonitrile		C20H18N2O2	XRGAKVKGJSFEJA-VAMGGRTRSA-N	InChI=1S/C20H18N2O2/c1-24-17-4-2-3-15(11-17)6-5-14-7-9-16(10-8-14)20-18(12-21)22-19(20)13-23/h2-4,7-11,18-20,22-23H,13H2,1H3/t18-,19-,20-/m1/s1	318.370	COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H](N[C@@H]3C#N)CO				lincs	LSM-6749;	;formula	C20H18N2O2
chebi:126476				3-cyclohexyl-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-(propan-2-ylamino)methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		531.688	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	InChI=1S/C28H45N5O5/c1-18(2)29-27(36)30-23-11-12-24-21(13-23)14-26(35)33(20(4)17-34)15-19(3)25(38-24)16-32(5)28(37)31-22-9-7-6-8-10-22/h11-13,18-20,22,25,34H,6-10,14-17H2,1-5H3,(H,31,37)(H2,29,30,36)/t19-,20-,25-/m1/s1	RCXZWUYRMIXVKB-UMEGOILYSA-N	C28H45N5O5		chebi:35618		lincs	LSM-38040;	;formula	C28H45N5O5
chebi:61230				beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(3-)		D-Man-beta-(1->4)-D-GlcA-beta-(1->2)-D-Man-alpha-(1->3)-D-Glc-beta-(1->4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol(3-)	1748.92500	XFMBRXXBELNQLT-OAHMHHMFSA-K	beta-D-Manp-(1->4)-beta-D-GlcpA-(1->2)-alpha-D-Manp-(1->3)-beta-D-Glcp-(1->4)-alpha-D-Glcp-1-diphospho-ditrans,polycis-undecaprenol(3-)	InChI=1S/C85H140O33P2/c1-49(2)23-13-24-50(3)25-14-26-51(4)27-15-28-52(5)29-16-30-53(6)31-17-32-54(7)33-18-34-55(8)35-19-36-56(9)37-20-38-57(10)39-21-40-58(11)41-22-42-59(12)43-44-107-119(103,104)118-120(105,106)117-84-73(99)69(95)75(63(48-89)111-84)112-83-74(100)76(66(92)62(47-88)109-83)113-85-78(68(94)65(91)61(46-87)110-85)115-82-72(98)70(96)77(79(116-82)80(101)102)114-81-71(97)67(93)64(90)60(45-86)108-81/h23,25,27,29,31,33,35,37,39,41,43,60-79,81-100H,13-22,24,26,28,30,32,34,36,38,40,42,44-48H2,1-12H3,(H,101,102)(H,103,104)(H,105,106)/p-3/b50-25+,51-27+,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-/t60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71+,72-,73-,74-,75-,76+,77+,78+,79+,81+,82-,83+,84-,85-/m1/s1	C85H137O33P2	beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-di-trans,octa-cis-undecaprenol	D-Manp-beta-(1->4)-D-GlcpA-beta-(1->2)-D-Manp-alpha-(1->3)-D-Glcp-beta-(1->4)-D-Glcp-alpha-1-diphospho-ditrans,octacis-undecaprenol(3-)	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O				pmid	9537354	1657892	18854951	7683019;	;formula	C85H137O33P2
chebi:117299				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		InChI=1S/C28H29FN2O7S/c1-36-20-6-3-7-22(12-20)39(34,35)31-19-8-9-25-23(11-19)24-13-21(37-26(16-32)28(24)38-25)14-27(33)30-15-17-4-2-5-18(29)10-17/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24-,26+,28+/m0/s1	556.605	C28H29FN2O7S	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC(=CC=C5)F	GERXZWRQFCUSQI-HVZNUZIDSA-N		chebi:35358		lincs	LSM-28748;	;formula	C28H29FN2O7S
chebi:127003				(1S,2aS,8bS)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-N-phenyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		433.931	C25H24ClN3O2	C1[C@@H]2[C@@H]([C@H](N2CC3=CC=CC=C3Cl)CO)C4=CC=CC=C4N1C(=O)NC5=CC=CC=C5	IMBONEHMXAVFKI-SMIHKQSGSA-N	InChI=1S/C25H24ClN3O2/c26-20-12-6-4-8-17(20)14-28-22-15-29(25(31)27-18-9-2-1-3-10-18)21-13-7-5-11-19(21)24(22)23(28)16-30/h1-13,22-24,30H,14-16H2,(H,27,31)/t22-,23-,24+/m1/s1				lincs	LSM-38566;	;formula	C25H24ClN3O2
chebi:104120				alpha-methylene gamma-butyrolactone		alpha-methylene gamma-butyrolactone	3-Methylenedihydro-2(3H)-furanone	alpha-methylene-gamma-butyrolactone	98.09990	alpha-Methylene butyrolactone	3-methylideneoxolan-2-one	alpha-methylidene-gamma-butyrolactone	Dihydro-3-methylene-2(3H)-furanone	C5H6O2	tulipalin A	GSLDEZOOOSBFGP-UHFFFAOYSA-N	C=C1CCOC1=O	InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2	Tulipalin A		chebi:22950		cas	547-65-9;	;formula	C5H6O2;	;gmelin	746139;	;beilstein	107939;	;reaxys	107939;	;pmid	6476889
chebi:91172		chebi:86647		guaiacylglycerol beta-coniferyl ether		376.401	Guaiacylglycerol-beta-coniferyl ether	C20H24O7	InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+	G(8-O-4)G	1-(4-hydroxy-3-methoxyphenyl)-2-{4-[(1E)-3-hydroxy-1-propen-1-yl]-2-methoxyphenoxy}-1,3-propanediol	GGBCE	C=1C(=C(C=CC1/C=C/CO)OC(CO)C(O)C=2C=C(C(=CC2)O)OC)OC	FYEZJIXULOZDRT-ONEGZZNKSA-N		chebi:15734	chebi:35681	chebi:25235		cas	1103-58-8;	;pmid	23131896	3839140	25457500;	;formula	C20H24O7;	;reaxys	6537895
chebi:99480				(2S,3S,3aR,9bR)-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-1-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester		C25H24FN3O4	449.475	SOHXSUHWQBDTJV-LBVMUVSTSA-N	COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4F)[C@@H]2N1CC5=CC=NC=C5)CO	InChI=1S/C25H24FN3O4/c1-33-25(32)23-19(14-30)18-13-28-21(22(18)29(23)12-15-8-10-27-11-9-15)7-6-17(24(28)31)16-4-2-3-5-20(16)26/h2-11,18-19,22-23,30H,12-14H2,1H3/t18-,19-,22+,23-/m0/s1		chebi:46874		lincs	LSM-10859;	;formula	C25H24FN3O4
chebi:156095				lumefantrine		2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-(4-chlorobenzylidene)-9H-fluoren-4-yl]ethanol	InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-	CCCCN(CCCC)CC(O)c1cc(Cl)cc2\\C(=C/c3ccc(Cl)cc3)c3cc(Cl)ccc3-c12	Lumefantrine	2-Dibutylamino-1-[2,7-dichloro-9-(4-chloro-benzylidene)-9H-fluoren-4-yl]-ethanol	2-Dibutylamino-1-{2,7-dichloro-9-[1-(4-chloro-phenyl)-meth-(Z)-ylidene]-9H-fluoren-4-yl}-ethanol	(+-)-2,7-Dichloro-9-((Z)-p-chlorobenzylidene)-alpha-((dibutylamino)methyl)fluorene-4-methanol	DYLGFOYVTXJFJP-MYYYXRDXSA-N	dl-Benflumelol	528.94000	C30H32Cl3NO	Benflumetol		chebi:32876	chebi:35681		wikipedia	Lumefantrine;	;beilstein	8811003;	;kegg	D03821;	;formula	C30H32Cl3NO;	;cas	82186-77-4;	;drugbank	DB06708;	;pmid	12565929	12699750	12798326
chebi:99353				1-[(2S,3S,6S)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2-methoxyphenyl)urea		InChI=1S/C23H33N5O5/c1-32-19-7-3-2-6-17(19)24-22(30)25-18-9-8-16(33-20(18)15-29)10-13-28-14-21(26-27-28)23(31)11-4-5-12-23/h2-3,6-7,14,16,18,20,29,31H,4-5,8-13,15H2,1H3,(H2,24,25,30)/t16-,18-,20+/m0/s1	OLUPXTRBOWIZHH-XKGZKEIXSA-N	459.540	C23H33N5O5	COC1=CC=CC=C1NC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCN3C=C(N=N3)C4(CCCC4)O				lincs	LSM-10732;	;formula	C23H33N5O5
chebi:108141				(2R,3R,4S)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid prop-2-enyl ester		CCO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)OCC=C)C2=CSC3=CC=CC=C32)CCCO	ZTJMBAUUSGXQHO-HYFFOGBASA-N	InChI=1S/C22H26O5S/c1-3-12-26-21(24)19-13-17(16(9-7-11-23)22(27-19)25-4-2)18-14-28-20-10-6-5-8-15(18)20/h3,5-6,8,10,13-14,16-17,22-23H,1,4,7,9,11-12H2,2H3/t16-,17+,22-/m1/s1	402.506	C22H26O5S				lincs	LSM-19518;	;formula	C22H26O5S
chebi:112232				2-[ethyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]-N-[2-(methylthio)phenyl]acetamide		382.481	C20H22N4O2S	CCN(CC1=NC(=O)C2=CC=CC=C2N1)CC(=O)NC3=CC=CC=C3SC	HLUWVTNAQCFBSF-UHFFFAOYSA-N	InChI=1S/C20H22N4O2S/c1-3-24(13-19(25)22-16-10-6-7-11-17(16)27-2)12-18-21-15-9-5-4-8-14(15)20(26)23-18/h4-11H,3,12-13H2,1-2H3,(H,22,25)(H,21,23,26)		chebi:22475		lincs	LSM-23644;	;formula	C20H22N4O2S
chebi:128008				N-[(3S,9S,10S)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		660.867	InChI=1S/C34H52N4O7S/c1-25-22-38(26(2)24-39)34(41)30-21-28(35-33(40)16-12-19-36(4)5)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-37(6)46(42,43)29-14-8-7-9-15-29/h7-9,14-15,17-18,21,25-27,32,39H,10-13,16,19-20,22-24H2,1-6H3,(H,35,40)/t25-,26+,27-,32+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3	XJDNFUDAKLJUOC-ACIRYHQQSA-N	C34H52N4O7S		chebi:24995		lincs	LSM-39564;	;formula	C34H52N4O7S
chebi:35633				yohimbic acid		C20H24N2O3	[H][C@@]12CC[C@H](O)[C@]([H])(C(O)=O)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2	AADVZSXPNRLYLV-GKMXPDSGSA-N	yohimbic acid	Yohimbinsaeure	17alpha-hydroxyyohimban-16alpha-carboxylic acid	InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14-,16-,17-,18+/m0/s1	340.41624	yohimbinic acid				beilstein	96991;	;cas	522-87-2;	;lincs	LSM-6586;	;formula	C20H24N2O3
chebi:84393				2-hydroxytetracosadienoate		2-OH-C24:2(1-)	379.5964	2-hydroxytetracosadienoate	C24H43O3	OC([*])C([O-])=O		chebi:76176	chebi:58950	chebi:131871		formula	C24H43O3
chebi:133437				20-dihydroxyleukotriene B4 (1-)		C([C@H](/C=C/C=C/C=C\\[C@H](CCCC([O-])=O)O)O)/C=C\\CCCCC(O)O	C20H31O6	367.457	ZZSBUQYGAPWEOJ-VFLUTPEKSA-M	InChI=1S/C20H32O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-19,21-24H,1,3,9-11,14-16H2,(H,25,26)/p-1/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1				formula	C20H31O6
chebi:90073				TG(16:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso6]		Tracylglycerol(52:4)	855.365	WHSWXEYWNPTUPW-HNJDVRDNSA-N	TAG(16:1/18:1/18:2)	TAG(52:4)	TG(16:1w7/18:1w9/18:2w6)	Triacylglycerol	Tracylglycerol(16:1n7/18:1n9/18:2n6)	(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate	O([C@H](COC(=O)CCCCCCC/C=C\\CCCCCC)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)C(=O)CCCCCCC/C=C\\CCCCCCCC	TAG(16:1n7/18:1n9/18:2n6)	Tracylglycerol(16:1w7/18:1w9/18:2w6)	TG(52:4)	TAG(16:1w7/18:1w9/18:2w6)	Tracylglycerol(16:1/18:1/18:2)	TG(16:1n7/18:1n9/18:2n6)	C55H98O6	InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,21,24-28,52H,4-15,17-18,20,22-23,29-51H2,1-3H3/b19-16-,24-21-,27-25-,28-26-/t52-/m1/s1	TG(16:1/18:1/18:2)	1-Palmitoleoyl-2-oleoyl-3-linoleoyl-glycerol	Triglyceride		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05440;	;metacyc	Triacylglycerols;	;formula	C55H98O6;	;pmid	20671299
chebi:28924		chebi:10585	chebi:19965		3-aminophenol		InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2	3-Aminophenol	3-aminophenol	C6H7NO	109.12592	m-hydroxyaniline	m-Aminophenol	CWLKGDAVCFYWJK-UHFFFAOYSA-N	Nc1cccc(O)c1		chebi:28829		wikipedia	3-Aminophenol;	;cas	591-27-5;	;kegg	C05058;	;gmelin	2913;	;formula	C6H7NO;	;beilstein	636059;	;pmid	1395635	21399792;	;reaxys	636059
chebi:119887				4-[3-(2-phenoxyethoxy)-2-quinoxalinyl]morpholine		C20H21N3O3	351.400	ALFAINUKBRWQPH-UHFFFAOYSA-N	InChI=1S/C20H21N3O3/c1-2-6-16(7-3-1)25-14-15-26-20-19(23-10-12-24-13-11-23)21-17-8-4-5-9-18(17)22-20/h1-9H,10-15H2	C1COCCN1C2=NC3=CC=CC=C3N=C2OCCOC4=CC=CC=C4				lincs	LSM-31331;	;formula	C20H21N3O3
chebi:133315				(SC,RS)-sulfoxaflor		277.268	C10H10F3N3OS	InChI=1S/C10H10F3N3OS/c1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h3-5,7H,1-2H3/t7-,18+/m0/s1	C=1(C=NC(=CC1)C(F)(F)F)[C@@H]([S@](C)(=NC#N)=O)C	ZVQOOHYFBIDMTQ-ULCDLSAGSA-N		chebi:133306		formula	C10H10F3N3OS
chebi:31274				Betahistine mesilate		C8H12N2.2CH4O3S	Betahistine mesilate				cas	54856-23-4;	;kegg	D01592;	;formula	C8H12N2.2CH4O3S
chebi:112434				4-[1-[(3,5-dichloro-2-pyridinyl)hydrazinylidene]ethyl]-N-(2-furanylmethyl)benzenesulfonamide		CC(=NNC1=C(C=C(C=N1)Cl)Cl)C2=CC=C(C=C2)S(=O)(=O)NCC3=CC=CO3	WMVOYUMBLZZIIS-UHFFFAOYSA-N	C18H16Cl2N4O3S	InChI=1S/C18H16Cl2N4O3S/c1-12(23-24-18-17(20)9-14(19)10-21-18)13-4-6-16(7-5-13)28(25,26)22-11-15-3-2-8-27-15/h2-10,22H,11H2,1H3,(H,21,24)	439.317		chebi:35358		lincs	LSM-23846;	;formula	C18H16Cl2N4O3S
chebi:32990				tin(0)		Sn	InChI=1S/Sn	ATJFFYVFTNAWJD-UHFFFAOYSA-N	[Sn]	Snn	tin	tin(0)	118.71000	metallic tin	Sn(0)				cas	7440-31-5;	;formula	Sn
chebi:34386				4-Androstenediol		BTTWKVFKBPAFDK-LOVVWNRFSA-N	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1	C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O	C19H30O2	290.441	4-Androstenediol	Androst-4-ene-3beta,17beta-diol				cas	1156-92-9;	;kegg	C14210;	;formula	C19H30O2
chebi:66126				juglanin A		COc1ccc2CCC(=O)CCCCc3ccc(Oc1c2)c(OC)c3O	16-hydroxy-4,17-dimethoxy-2-oxatricyclo[13.2.2.1(3,7)]icosa-1(17),3(20),4,6,15,18-hexaen-10-one	InChI=1S/C21H24O5/c1-24-17-11-8-14-7-10-16(22)6-4-3-5-15-9-12-18(26-19(17)13-14)21(25-2)20(15)23/h8-9,11-13,23H,3-7,10H2,1-2H3	WQHLZXQHMPOZGL-UHFFFAOYSA-N	356.41230	C21H24O5		chebi:35618	chebi:3992	chebi:51683		chemspider	24721802;	;pmid	18496782	21157684	18343385	18771874;	;formula	C21H24O5;	;reaxys	18605218
chebi:72069				phosphatidylserine 36:5(1)		780.9876	PS(36:5)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS 36:5	C42H71NO10P	phosphatidylserine(36:5)		chebi:57262		formula	C42H71NO10P
chebi:115991				N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		YTFMHZRWJRHUBM-HYFFOGBASA-N	InChI=1S/C24H37N3O5/c1-16-13-26(3)17(2)15-32-21-7-6-19(25-23(28)18-8-10-31-11-9-18)12-20(21)24(29)27(4)14-22(16)30-5/h6-7,12,16-18,22H,8-11,13-15H2,1-5H3,(H,25,28)/t16-,17+,22-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C	C24H37N3O5	447.569		chebi:24995		lincs	LSM-27447;	;formula	C24H37N3O5
chebi:15653		chebi:262	chebi:18616		(9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid		C18H28O3	292.41310	12,13(S)-EOTrE	(9Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoate	[H]C(\\C=C/CCCCCCCC(O)=O)=C1O[C@H]1C\\C=C/CC	12,13(S)-EOT	12,13(S)-epoxylinolenic acid	YZBZORUZOSCZRN-YWHLHSFDSA-N	12,13-EOT	InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/b10-3-,11-8-,17-14?/t16-/m0/s1	12,13(S)-epoxy-9(Z),11,15(Z)-octadecatrienoic acid	(9Z)-11-{(3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-ylidene}undec-9-enoic acid	(9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoate	(9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid		chebi:15904	chebi:73155	chebi:61498		kegg	C04672;	;metacyc	CPD-728;	;formula	C18H28O3;	;lipid_maps_instance	LMFA02000053
chebi:79889				3-Methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol		17-Vinylestradiol 3-methyl ether	COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C=C)[C@@H]3CCc2c1	312.44580	InChI=1S/C21H28O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h4,6,8,13,17-19,22H,1,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1	C21H28O2	BFJGDRRSEQORFA-MJCUULBUSA-N				kegg	C15388;	;formula	C21H28O2
chebi:59762				N-(5'-phosphonatopyridoxyl)-D-alaninate(2-)		C11H15N2O7P	WACJCHFWJNNBPR-SSDOTTSWSA-L	PPL-D-alanine	InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/p-2/t7-/m1/s1	N-(5'-phosphonatopyridoxyl)-D-alaninate dianion	PPL-D-alanine(1-)	(2R)-2-[({2-methyl-3-oxido-5-[(phosphonatooxy)methyl]pyridinium-4-yl}methyl)azaniumyl]propanoate	C[C@@H]([NH2+]Cc1c(COP([O-])([O-])=O)c[nH+]c(C)c1[O-])C([O-])=O	318.21980	PPL-D-alanine anion				pmid	16790434;	;formula	C11H15N2O7P
chebi:86884				lignin cw compound-52		InChI=1S/C20H22O7/c1-12(21)13-6-7-16(17(8-13)23-2)27-11-15(22)14-9-18(24-3)20(26-5)19(10-14)25-4/h6-10H,11H2,1-5H3	C20H22O7	374.136553044	CC(C=1C=CC(=C(C1)OC)OCC(C2=CC(=C(C(=C2)OC)OC)OC)=O)=O	DDHZFLVGYVAPHV-UHFFFAOYSA-N		chebi:76224		formula	C20H22O7
chebi:119961				5-nitro-2-thiophenecarboxylic acid [2-oxo-2-[(phenylmethyl)amino]ethyl] ester		C1=CC=C(C=C1)CNC(=O)COC(=O)C2=CC=C(S2)[N+](=O)[O-]	C14H12N2O5S	VIEYFPWEDRGBIV-UHFFFAOYSA-N	InChI=1S/C14H12N2O5S/c17-12(15-8-10-4-2-1-3-5-10)9-21-14(18)11-6-7-13(22-11)16(19)20/h1-7H,8-9H2,(H,15,17)	320.322				lincs	LSM-31404;	;formula	C14H12N2O5S
chebi:97400				N-[(2S,4aR,12aR)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide		BSKZHQCAOYVBFU-RELGLDOUSA-N	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)F)CC(=O)NCC5CCCCC5	537.623	InChI=1S/C30H36FN3O5/c1-34-25-12-11-23(16-28(35)32-17-19-6-3-2-4-7-19)39-27(25)18-38-26-13-10-22(15-24(26)30(34)37)33-29(36)20-8-5-9-21(31)14-20/h5,8-10,13-15,19,23,25,27H,2-4,6-7,11-12,16-18H2,1H3,(H,32,35)(H,33,36)/t23-,25+,27-/m0/s1	C30H36FN3O5				lincs	LSM-8779;	;formula	C30H36FN3O5
chebi:80166				1',2'-Dihydro-gamma-carotene		QEGVGQAQPZTQFE-BXOLYSJBSA-N	538.88850	C40H58	InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,19-20,22-27,29-30,32H,13,17-18,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+	CC(C)CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C				kegg	C15907;	;knapsack	C00022806;	;formula	C40H58
chebi:83460				dimethenamid OXA		InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)	HOYCASTVMCEOTP-UHFFFAOYSA-N	271.33300	C12H17NO4S	[(2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino](oxo)acetic acid	COCC(C)N(C(=O)C(O)=O)c1c(C)csc1C		chebi:25698	chebi:25384		formula	C12H17NO4S
chebi:28665		chebi:20020	chebi:1504		3-fluorobenzoate		MXNBDFWNYRNIBH-UHFFFAOYSA-M	3-Fluorobenzoate	InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1	C7H4FO2	3-fluorobenzoate	139.10386	m-fluorobenzoate	[O-]C(=O)c1cccc(F)c1		chebi:24070		beilstein	3663558;	;um-bbd_compid	c1072;	;kegg	C02364;	;formula	C7H4FO2
chebi:70391				Lagunamide B		C45H69N5O10	AEOXIHQSVQNFCU-PCOXENEKSA-N	CC[C@@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](OC(=O)\\C(C)=C\\C[C@H](O)[C@H](C)[C@@H](OC(=O)[C@H](C)N(C)C1=O)C(\\C)=C\\C)[C@@H](C)CC	840.05690	InChI=1S/C45H69N5O10/c1-14-26(4)37-43(56)49(12)32(10)45(58)59-38(27(5)15-2)30(8)35(51)23-22-29(7)44(57)60-39(28(6)16-3)40(53)46-31(9)41(54)50(13)34(24-33-20-18-17-19-21-33)42(55)48(11)25-36(52)47-37/h15,17-22,26,28,30-32,34-35,37-39,51H,14,16,23-25H2,1-13H3,(H,46,53)(H,47,52)/b27-15+,29-22+/t26-,28+,30+,31+,32+,34-,35+,37+,38+,39-/m1/s1		chebi:35213		pmid	20936843;	;formula	C45H69N5O10
chebi:58201				6,7-dimethyl-8-(1-D-ribityl)lumazine(1-)		325.29730	Cc1nc2c(nc(=O)[n-]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C	6,7-dimethyl-8-(1-D-ribityl)lumazine	1-deoxy-1-(6,7-dimethyl-2,4-dioxo-2H-pteridin-3-id-8(4H)-yl)-D-ribitol	6,7-dimethyl-2,4-dioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,4,8-tetrahydropteridin-3-ide	SXDXRJZUAJBNFL-XKSSXDPKSA-M	C13H17N4O6	InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/p-1/t7-,8+,10-/m0/s1				formula	C13H17N4O6
chebi:62698				Ins-1-P-Cer(d20:0/2-OH-26:0)		(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl 1D-myo-inositol hydrogen phosphate	IPC-B'	MDDAIDDQKALICV-WTTQSCOLSA-N	(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]icosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate	InChI=1S/C52H104NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-45(55)52(61)53-43(42-64-66(62,63)65-51-49(59)47(57)46(56)48(58)50(51)60)44(54)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h43-51,54-60H,3-42H2,1-2H3,(H,53,61)(H,62,63)/t43-,44+,45?,46-,47-,48+,49+,50+,51-/m0/s1	inositol-P-ceramide-B	C52H104NO12P	966.35540	IPC-2'	CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC		chebi:60245		formula	C52H104NO12P
chebi:118416				1-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-3-(4-fluorophenyl)urea		311.352	C1C[C@H]([C@@H](O[C@@H]1CCN)CO)NC(=O)NC2=CC=C(C=C2)F	C15H22FN3O3	PNFPPQXPTKVRON-MJBXVCDLSA-N	InChI=1S/C15H22FN3O3/c16-10-1-3-11(4-2-10)18-15(21)19-13-6-5-12(7-8-17)22-14(13)9-20/h1-4,12-14,20H,5-9,17H2,(H2,18,19,21)/t12-,13+,14-/m0/s1				lincs	LSM-29865;	;formula	C15H22FN3O3
chebi:95956				4-[[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C30H36N2O6S/c1-20-7-5-6-8-26(20)25-13-14-29-27(15-25)38-28(21(2)16-32(22(3)19-33)39(29,36)37)18-31(4)17-23-9-11-24(12-10-23)30(34)35/h5-15,21-22,28,33H,16-19H2,1-4H3,(H,34,35)/t21-,22-,28+/m1/s1	VHCZRFPKNWPULV-XJGOYTCSSA-N	C30H36N2O6S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	552.684		chebi:22723		lincs	LSM-7335;	;formula	C30H36N2O6S
chebi:21675				N-asparaginyl-glycosylphosphatidylinositolethanolamine				chebi:24409		formula	
chebi:80016				Chalcomycin		InChI=1S/C35H56O14/c1-17-10-13-26(37)46-20(4)22(16-44-34-32(43-9)31(42-8)27(38)21(5)47-34)30-23(48-30)11-12-25(36)35(6,40)15-18(2)29(17)49-33-28(39)24(41-7)14-19(3)45-33/h10-13,17-24,27-34,38-40H,14-16H2,1-9H3/b12-11+,13-10+/t17-,18-,19+,20+,21+,22+,23+,24-,27+,28+,29+,30+,31+,32+,33-,34+,35-/m0/s1	C35H56O14	CO[C@H]1C[C@@H](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(O)C(=O)\\C=C\\[C@H]3O[C@@H]3[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](C)OC(=O)\\C=C\\[C@@H]2C)[C@@H]1O	KLGADJPDTCIJLO-LJUCOGSUSA-N	700.81070		chebi:25106		cas	20283-48-1;	;kegg	C15678;	;formula	C35H56O14
chebi:77431				1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide		bupivacaina	288.42770	1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide	LEBVLXFERQHONN-UHFFFAOYSA-N	CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C	InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)	Marcaine	C18H28N2O	bupivacainum	DL-Bupivacaine		chebi:48592		cas	38396-39-3;	;kegg	C07529	D07552;	;formula	C18H28N2O
chebi:76122				bumadizone calcium hemihydrate		N-(2-Carboxycaproyl)hydrazobenzene calcium salt hemihydrate	JQQZVABVKIDEFR-UHFFFAOYSA-J	bumadizone calcium salt hemihydrate	O.[Ca++].[Ca++].CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1.CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1.CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1.CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1	C76H86Ca2N8O13	InChI=1S/4C19H22N2O3.2Ca.H2O/c4*1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15;;;/h4*4-13,17,20H,2-3,14H2,1H3,(H,23,24);;;1H2/q;;;;2*+2;/p-4	1399.69800	bumadizone calcium semihydrate	calcium 2-[(1,2-diphenylhydrazino)carbonyl]hexanoate hydrate (2/4/1)	bumadizone calcium salt semihydrate	Butylmalonic acid mono(1,2-diphenylhydrazide) calcium salt hemihydrate				wikipedia	Bumadizone;	;kegg	D07549;	;formula	C76H86Ca2N8O13;	;cas	69365-73-7;	;reaxys	6472262;	;pmid	22222555	6894380
chebi:38876				pyraclofos		Boltage	C14H18ClN2O3PS	O-[1-(4-chlorophenyl)-1H-pyrazol-4-yl] O-ethyl S-propyl thiophosphate	O-[1-(4-chlorophenyl)-1H-pyrazol-4-yl] O-ethyl S-propyl phosphorothioate	QHGVXILFMXYDRS-UHFFFAOYSA-N	CCCSP(=O)(OCC)Oc1cnn(c1)-c1ccc(Cl)cc1	Phosphorothioic acid, O-(1-(4-chlorophenyl)-1H-pyrazol-4-yl) O-ethyl S-propyl ester	360.79686	Voltage	InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3				cas	77458-01-6	89784-60-1;	;beilstein	8702515;	;kegg	C18406;	;formula	C14H18ClN2O3PS
chebi:86894				lignin cw compound-97		InChI=1S/C28H34O12/c1-15(37-17(3)30)20-9-10-22(23(11-20)33-6)40-26(14-36-16(2)29)27(38-18(4)31)21-12-24(34-7)28(39-19(5)32)25(13-21)35-8/h9-13,15,26-27H,14H2,1-8H3	562.205026528	QGYHKSBYXCCDFG-UHFFFAOYSA-N	CC(C=1C=CC(=C(C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC(C)=O	C28H34O12				formula	C28H34O12
chebi:86134				1-octadecanoyl-2-[(6Z,9Z,12Z,15Z)-octadecatetraenoyl]-sn-glycero-3-phosphocholine		(2R)-3-(octadecanoyloxy)-2-{[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,42H,6-8,10,12-14,16,18-20,22,24-26,28,30-41H2,1-5H3/b11-9-,17-15-,23-21-,29-27-/t42-/m1/s1	PC(18:0/18:4n3)	Phosphatidylcholine(18:0/18:4n3)	C44H80NO8P	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	Phosphatidylcholine(18:0/18:4)	Phosphatidylcholine(18:0/18:4w3)	GPCho(18:0/18:4)	1-Stearoyl-2-stearidonoyl-sn-glycero-3-phosphocholine	782.08170	GPCho(18:0/18:4n3)	GPCho(18:0/18:4w3)	MGIFJPVLDQAGPZ-ROBDCESFSA-N	PC(18:0/18:4w3)	PC(18:0/18:4)	PC(18:0/18:4(6Z,9Z,12Z,15Z))		chebi:64520		hmdb	HMDB08042;	;formula	C44H80NO8P;	;lipid_maps_instance	LMGP01010773
chebi:51934				CBQCA reagent		[H]C(=O)c1nc2ccccc2cc1C(=O)c1ccc(cc1)C(O)=O	3-(4-Carboxybenzoyl)-2-quinolinecarboxaldehyde	InChI=1S/C18H11NO4/c20-10-16-14(9-13-3-1-2-4-15(13)19-16)17(21)11-5-7-12(8-6-11)18(22)23/h1-10H,(H,22,23)	305.28428	C18H11NO4	3-(4-Carboxybenzoyl)quinoline-2-carboxaldehyde	4-[(2-formylquinolin-3-yl)carbonyl]benzoic acid	4-[(2-formyl-3-quinolinyl)carbonyl]-benzoic acid	MWNLTKCQHFZFHN-UHFFFAOYSA-N		chebi:22723		cas	131124-59-9;	;beilstein	4354933;	;formula	C18H11NO4
chebi:29374				ditritium oxide		ditritium oxide	ueberscheweres Wasser	T2O	XLYOFNOQVPJJNP-PWCQTSIFSA-N	22.03150	tritium oxide	[3H]O[3H]	InChI=1S/H2O/h1H2/i/hT2	((3)H2)water	superheavy water	tritiated water		chebi:15377		cas	14940-65-9;	;formula	T2O
chebi:122823				N-[(1R,3S,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		418.484	C22H30N2O6	CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4CCOCC4	DXZPRIFIKXELJX-ICSUOEFDSA-N	InChI=1S/C22H30N2O6/c1-24(2)20(26)11-15-10-17-16-9-14(23-22(27)13-5-7-28-8-6-13)3-4-18(16)30-21(17)19(12-25)29-15/h3-4,9,13,15,17,19,21,25H,5-8,10-12H2,1-2H3,(H,23,27)/t15-,17-,19+,21+/m0/s1				lincs	LSM-34266;	;formula	C22H30N2O6
chebi:83329				5-[1-hydroxy-2-(isopropanylamino)ethyl]benzene-1,3-diol		5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol	CC(C)NCC(O)c1cc(O)cc(O)c1	C11H17NO3	211.25760	LMOINURANNBYCM-UHFFFAOYSA-N	InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3		chebi:35681		formula	C11H17NO3
chebi:71585				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-GlcpNAc6S		alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-GlcNAc6S	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranose	InChI=1S/C25H42N2O22S/c1-7(30)26-13-9(32)3-25(24(39)40,48-20(13)15(34)10(33)4-28)49-21-16(35)11(5-29)46-23(18(21)37)47-19-14(27-8(2)31)22(38)45-12(17(19)36)6-44-50(41,42)43/h9-23,28-29,32-38H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,39,40)(H,41,42,43)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22?,23-,25-/m0/s1	754.66600	Neu5Aca2-3Galb1-3(6S)GlcNAc	C25H42N2O22S	Neu5Acalpha2-3Galbeta1-3(6OSO3)GlcNAc	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-6-O-sulfo-D-glucosamine	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](COS(O)(=O)=O)OC(O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	HYRSALCAGYOCTO-DIZWBPKDSA-N		chebi:37909		pmid	19443021	25568069;	;formula	C25H42N2O22S
chebi:77169				(3S)-hydroxytetradecanedioyl-CoA		FFGRDSVMHUQCLS-FPTUOSRSSA-N	(3S)-hydroxytetradecanedioyl-coenzyme A	InChI=1S/C35H60N7O20P3S/c1-35(2,30(49)33(50)38-14-13-24(44)37-15-16-66-26(47)17-22(43)11-9-7-5-3-4-6-8-10-12-25(45)46)19-59-65(56,57)62-64(54,55)58-18-23-29(61-63(51,52)53)28(48)34(60-23)42-21-41-27-31(36)39-20-40-32(27)42/h20-23,28-30,34,43,48-49H,3-19H2,1-2H3,(H,37,44)(H,38,50)(H,45,46)(H,54,55)(H,56,57)(H2,36,39,40)(H2,51,52,53)/t22-,23+,28+,29+,30-,34+/m0/s1	1023.87200	C35H60N7O20P3S	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCCCC(O)=O	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-13-carboxy-3-hydroxytridecananoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:15455		formula	C35H60N7O20P3S
chebi:80743				Difenacoum		Oc1c(C2CC(Cc3ccccc23)c2ccc(cc2)-c2ccccc2)c(=O)oc2ccccc12	444.52050	FVQITOLOYMWVFU-UHFFFAOYSA-N	InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2	C31H24O3				cas	56073-07-5;	;kegg	C16807;	;formula	C31H24O3
chebi:109853				1-(6-hydroxy-3,6-dimethyl-4-phenyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl)ethanone		285.338	InChI=1S/C17H19NO3/c1-10(19)16-15(12-7-5-4-6-8-12)14-11(2)21-18-13(14)9-17(16,3)20/h4-8,15-16,20H,9H2,1-3H3	C17H19NO3	PNBALNBXZGZUSR-UHFFFAOYSA-N	CC1=C2C(C(C(CC2=NO1)(C)O)C(=O)C)C3=CC=CC=C3				lincs	LSM-21281;	;formula	C17H19NO3
chebi:83002				(8-methylnonyl)sulfamate		236.35200	InChI=1S/C10H23NO3S/c1-10(2)8-6-4-3-5-7-9-11-15(12,13)14/h10-11H,3-9H2,1-2H3,(H,12,13,14)/p-1	C10H22NO3S	CC(C)CCCCCCCNS([O-])(=O)=O	(8-methylnonyl)sulfamate	CKFWXMQZVRQAGT-UHFFFAOYSA-M		chebi:61660		pmid	18175994;	;formula	C10H22NO3S;	;reaxys	15864350
chebi:109768				5-[[4-(4-morpholinylmethyl)anilino]methylidene]-1-(phenylmethyl)-1,3-diazinane-2,4,6-trione		XPPNZOBEJLLGSI-UHFFFAOYSA-N	420.462	InChI=1S/C23H24N4O4/c28-21-20(22(29)27(23(30)25-21)16-17-4-2-1-3-5-17)14-24-19-8-6-18(7-9-19)15-26-10-12-31-13-11-26/h1-9,14,24H,10-13,15-16H2,(H,25,28,30)	C1COCCN1CC2=CC=C(C=C2)NC=C3C(=O)NC(=O)N(C3=O)CC4=CC=CC=C4	C23H24N4O4				lincs	LSM-21196;	;formula	C23H24N4O4
chebi:95292				2-chloro-N-[3-[(2-chlorophenyl)methyl]-2-thiazolylidene]acetamide		InChI=1S/C12H10Cl2N2OS/c13-7-11(17)15-12-16(5-6-18-12)8-9-3-1-2-4-10(9)14/h1-6H,7-8H2	PYEWRVJBQXWXNV-UHFFFAOYSA-N	C12H10Cl2N2OS	C1=CC=C(C(=C1)CN2C=CSC2=NC(=O)CCl)Cl	301.193				lincs	LSM-6634;	;formula	C12H10Cl2N2OS
chebi:48722				2-nitroanisole		InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3	COc1ccccc1[N+]([O-])=O	o-methoxynitrobenzene	CFBYEGUGFPZCNF-UHFFFAOYSA-N	o-Nitrophenyl methyl ether	o-Nitroanisole	153.13542	1-Nitro-2-methoxybenzene	C7H7NO3	1-methoxy-2-nitrobenzene		chebi:48727		cas	91-23-6;	;kegg	C19270;	;formula	C7H7NO3;	;beilstein	1868032;	;patent	CN101643419;	;pmid	16601807	21187827	21946300	21217841;	;reaxys	1868032
chebi:104861				N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		InChI=1S/C30H43N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h6-8,12-15,17,21-23,28,34H,9-11,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23-,28-/m1/s1	C30H43N3O5	525.681	LQSMEYMBJWSEPC-JTNFPWQOSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-16224;	;formula	C30H43N3O5
chebi:98100				(4R,7R,8S)-14-(cyclohexanecarbonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-[4-(trifluoromethyl)phenyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C32H41F3N4O5	ZLDULQSRVLRGMO-UMQWNRPGSA-N	InChI=1S/C32H41F3N4O5/c1-20-17-39(31(42)37-24-12-10-23(11-13-24)32(33,34)35)21(2)19-44-27-15-14-25(36-29(40)22-8-6-5-7-9-22)16-26(27)30(41)38(3)18-28(20)43-4/h10-16,20-22,28H,5-9,17-19H2,1-4H3,(H,36,40)(H,37,42)/t20-,21-,28-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC=C(C=C4)C(F)(F)F	618.688		chebi:24995		lincs	LSM-9479;	;formula	C32H41F3N4O5
chebi:89375				PC(20:0/18:4(6Z,9Z,12Z,15Z))		1-Arachidonyl-2-stearidonoyl-sn-glycero-3-phosphocholine	PC(38:4)	PC(20:0/18:4n3)	UELRKDJVEHFVAI-QZOXBMLCSA-N	PC aa C38:4	Phosphatidylcholine(38:4)	C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(20:0/18:4n3)	Lecithin	C46H84NO8P	GPCho(20:0/18:4w3)	GPCho(38:4)	PC(20:0/18:4w3)	PC(20:0/18:4)	Phosphatidylcholine(20:0/18:4)	GPCho(20:0/18:4n3)	InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,24,29,31,44H,6-8,10,12-14,16,18-20,22-23,25-28,30,32-43H2,1-5H3/b11-9-,17-15-,24-21-,31-29-/t44-/m1/s1	810.137	GPCho(20:0/18:4)	Phosphatidylcholine(20:0/18:4w3)	(2-{[(2R)-3-(icosanoyloxy)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08273;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO8P;	;pmid	24023812
chebi:93604				6-phenylpteridine-2,4,7-triamine		FNYLWPVRPXGIIP-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N	InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)	C12H11N7	253.263				lincs	LSM-4060;	;formula	C12H11N7
chebi:103787				(2R)-2-[(4R,5R)-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		446.537	SJHPEWGCSFZDDK-YVHKJVDXSA-N	InChI=1S/C23H27FN2O4S/c1-16-14-26(17(2)15-27)31(28,29)23-11-9-18(12-21(23)30-22(16)13-25-3)8-10-19-6-4-5-7-20(19)24/h4-7,9,11-12,16-17,22,25,27H,13-15H2,1-3H3/t16-,17-,22+/m1/s1	C23H27FN2O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@H]1CNC)[C@H](C)CO				lincs	LSM-15131;	;formula	C23H27FN2O4S
chebi:39299				diafenthiuron		N-(2,6-bis(1-methylethyl)-4-phenoxyphenyl)-N'-(1,1-dimethylethyl)thiourea	WOWBFOBYOAGEEA-UHFFFAOYSA-N	CGA 106630	C23H32N2OS	1-tert-butyl-3-(2,6-diisopropyl-4-phenoxyphenyl)thiourea	CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(=S)NC(C)(C)C	Diafenthiuron	384.57906	InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27)	Pegasus	3-(2,6-diisopropyl-4-phenoxyphenyl)-1-tert-butylthiourea	Polo				cas	80060-09-9;	;beilstein	8343025;	;kegg	C18781;	;formula	C23H32N2OS
chebi:117753				3-cyclohexyl-1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	560.770	YZLWJGCKUGDXHR-MVPDCNEZSA-N	InChI=1S/C31H52N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h15-16,18,22-25,29,36H,7-14,17,19-21H2,1-6H3,(H,32,38)/t22-,23+,24-,29-/m0/s1	C31H52N4O5		chebi:24995		lincs	LSM-29202;	;formula	C31H52N4O5
chebi:105974				3-(2-chlorophenyl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-methyl-4-isoxazolecarboxamide		InChI=1S/C19H14ClN3O2S/c1-10-16(17(23-25-10)12-5-2-3-7-14(12)20)18(24)22-19-13(9-21)11-6-4-8-15(11)26-19/h2-3,5,7H,4,6,8H2,1H3,(H,22,24)	C19H14ClN3O2S	383.853	CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3=C(C4=C(S3)CCC4)C#N	PPPHOQFSIXVYRL-UHFFFAOYSA-N				lincs	LSM-17335;	;formula	C19H14ClN3O2S
chebi:65327				D-xylose		C10H15O5	150.12990		chebi:18222		hmdb	HMDB00098;	;formula	C10H15O5
chebi:73681				L-xylo-hex-2-ulono-1,4-lactone		[H][C@@]1(OC(=O)C(=O)[C@H]1O)[C@@H](O)CO	KRGQEOSDQHTZMX-GDGKWOGESA-N	L-xylo-hex-2-ulono-1,4-lactone	L-xylo-Hex-2-ulono-1,4-lactone	InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-3,5,7-9H,1H2/t2-,3+,5+/m0/s1	2-dehydro-L-idonic acid-1,4-lactone	176.12410	L-xylo-Hexulonolactone	C6H8O6		chebi:37427		kegg	C03289;	;reaxys	1242545;	;formula	C6H8O6
chebi:62474				all-trans-3,4-didehydrolycopene		(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaene	C40H54	3,4-Didehydrolycopene	534.85680	CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)C	3,4-dehydrolycopene	InChI=1S/C40H54/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-13,15-23,25-32H,14,24H2,1-10H3/b12-11+,23-13+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+	(all-E)-3,4-didehydrolycopene	all-trans-3,4-didehydrolycopene	OCMSUPSDVXKDFY-FQMRBFJQSA-N	(3E)-3,4-didehydro-psi,psi-carotene				kegg	C15867;	;knapsack	C00022822;	;pmid	21209101	20335404;	;formula	C40H54;	;reaxys	1845133
chebi:50622				S(8)-aminomethyldihydrolipoamide		8-[(aminomethyl)sulfanyl]-6-sulfanyloctanamide	236.39998	NCSCCC(S)CCCCC(N)=O	InChI=1S/C9H20N2OS2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H2,11,12)	C9H20N2OS2	KALYVIJGKPJBQV-UHFFFAOYSA-N		chebi:23750		formula	C9H20N2OS2
chebi:53745				6-azauracil		as-Triazine-3,5-diol	1,2,4-Triazine-3,5(2H,4H)-dione	as-Triazine-3,5(2H,4H)-dione	113.07480	C3H3N3O2	SSPYSWLZOPCOLO-UHFFFAOYSA-N	O=c1cn[nH]c(=O)[nH]1	InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)	4(6)-Azauracil	s-Triazine-3,5(2H,4H)-dione	1,2,4-Triazine-3,5-diol	Azauracil	1,2,4-triazine-3,5(2H,4H)-dione				cas	461-89-2;	;beilstein	116472;	;gmelin	464327;	;formula	C3H3N3O2
chebi:94475				(2S,3aR,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid		CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@@H]3C[C@H]2C(=O)O	416.511	HDACQVRGBOVJII-ZDNSCYFHSA-N	InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17+,18-,19-,20-/m0/s1	C23H32N2O5		chebi:16670		lincs	LSM-5228;	;formula	C23H32N2O5
chebi:105878				1-[[(2-methyl-3-furanyl)-oxomethyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea		XGWRGERYNMLWMC-UHFFFAOYSA-N	InChI=1S/C14H12F3N3O2S/c1-8-9(6-7-22-8)12(21)19-20-13(23)18-11-5-3-2-4-10(11)14(15,16)17/h2-7H,1H3,(H,19,21)(H2,18,20,23)	343.326	C14H12F3N3O2S	CC1=C(C=CO1)C(=O)NNC(=S)NC2=CC=CC=C2C(F)(F)F				lincs	LSM-17239;	;formula	C14H12F3N3O2S
chebi:84982				MS-566		methyl [(6R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate	GGRCIHACOIMRKY-OAHLLOKOSA-N	414.90800	MS566	COC(=O)C[C@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1	InChI=1S/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/m1/s1	C20H19ClN4O2S		chebi:25248		formula	C20H19ClN4O2S
chebi:85226				N-hexadecanoyl-sn-glycero-3-phosphoethanolamine(1-)		N-palmitoyl-sn-glycero-3-phosphoethanolamine(1-)	CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO	452.54290	(2R)-2,3-dihydroxypropyl 2-(hexadecanoylamino)ethyl phosphate	N-hexadecanoyl-sn-glycero-3-phosphoethanolamine	FIXMIXZULLAMCB-HXUWFJFHSA-M	InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)22-16-17-28-30(26,27)29-19-20(24)18-23/h20,23-24H,2-19H2,1H3,(H,22,25)(H,26,27)/p-1/t20-/m1/s1	C21H43NO7P		chebi:85225		pmid	16818490;	;formula	C21H43NO7P
chebi:88563				PI(16:1(9Z)/18:1(11Z))		PI(34:2)	835.055	Phosphatidylinositol(34:2)	KUIWITMEUHJWDB-IZGNVWOTSA-N	PIno(16:1n7/18:1n7)	1-(9Z-Hexadecenoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(34:2)	[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(16:1/18:1)	C43H79O13P	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])(O)=O	Phosphatidylinositol(16:1n7/18:1n7)	InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13-16,35,38-43,46-50H,3-12,17-34H2,1-2H3,(H,51,52)/b15-13-,16-14-/t35-,38?,39-,40?,41?,42?,43-/m1/s1	PI(16:1n7/18:1n7)	1-Palmitoleoyl-2-vaccenoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(16:1/18:1)	Phosphatidylinositol(16:1w7/18:1w7)	PI(16:1w7/18:1w7)	PIno(16:1w7/18:1w7)	PI(16:1/18:1)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09800;	;metacyc	Phosphatidylinositols;	;formula	C43H79O13P;	;pmid	20671299
chebi:89907				Disialyllacto-N-tetraose		(2S,4S,5R,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-2-({[(2R,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}methyl)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-3-hydroxyoxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid	InChI=1S/C48H79N3O37/c1-12(57)49-23-15(60)4-47(45(74)75,86-37(23)26(64)17(62)6-52)78-11-22-30(68)36(25(51-14(3)59)42(82-22)85-39-28(66)19(8-54)80-43(33(39)71)83-35-21(10-56)79-41(73)32(70)31(35)69)84-44-34(72)40(29(67)20(9-55)81-44)88-48(46(76)77)5-16(61)24(50-13(2)58)38(87-48)27(65)18(63)7-53/h15-44,52-56,60-73H,4-11H2,1-3H3,(H,49,57)(H,50,58)(H,51,59)(H,74,75)(H,76,77)/t15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41?,42-,43-,44-,47+,48-/m0/s1	Di-N-Acetylneuraminosyllacto-N-tetraose	FCIROHDMPFOSFG-LAVSNGQLSA-N	C48H79N3O37	1290.141	O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO[C@]2(O[C@]([C@H](NC(=O)C)[C@@H](O)C2)([C@H](O)[C@H](O)CO)[H])C(O)=O)O[C@@H]3[C@@H](O)[C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O)[C@@H](O)C(O[C@@H]4CO)O)[C@@H]5O[C@@H]([C@H](O)[C@H](O[C@]6(O[C@]([C@H](NC(=O)C)[C@@H](O)C6)([C@H](O)[C@H](O)CO)[H])C(O)=O)[C@H]5O)CO				cas	61278-38-4;	;hmdb	HMDB06594;	;pmid	10683228	5363606	1000529	809156	3421714;	;formula	C48H79N3O37
chebi:91988				2-hydroxy-2-phenyl-3H-1,3-benzoxazin-4-one		C14H11NO3	VKAHRVVDOXISQS-UHFFFAOYSA-N	InChI=1S/C14H11NO3/c16-13-11-8-4-5-9-12(11)18-14(17,15-13)10-6-2-1-3-7-10/h1-9,17H,(H,15,16)	C1=CC=C(C=C1)C2(NC(=O)C3=CC=CC=C3O2)O	241.243				lincs	LSM-1957;	;formula	C14H11NO3
chebi:68220				(+)-(7S)-7-O-methylsydonic acid		WVQKVHAEEDYXPI-INIZCTEOSA-N	InChI=1S/C16H24O4/c1-11(2)6-5-9-16(3,20-4)13-8-7-12(15(18)19)10-14(13)17/h7-8,10-11,17H,5-6,9H2,1-4H3,(H,18,19)/t16-/m0/s1	3-hydroxy-4-[(2S)-2-methoxy-6-methylheptan-2-yl]benzoic acid	C16H24O4	CO[C@@](C)(CCCC(C)C)c1ccc(cc1O)C(O)=O	280.35940		chebi:25389	chebi:25698		pmid	21718031;	;formula	C16H24O4;	;reaxys	21708356
chebi:80605				Citalopram propionic acid		OC(=O)CCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1	JSYNRZJODZWUKX-UHFFFAOYSA-N	InChI=1S/C18H14FNO3/c19-15-4-2-14(3-5-15)18(8-7-17(21)22)16-6-1-12(10-20)9-13(16)11-23-18/h1-6,9H,7-8,11H2,(H,21,22)	C18H14FNO3	311.30710		chebi:18379		kegg	C16610;	;formula	C18H14FNO3
chebi:69911				Euphodendrophane C, (rel)-		741.82110	InChI=1S/C39H51NO13/c1-12-28(44)50-30-22(5)18-39(53-26(9)43)29(30)31(48-24(7)41)23(6)32(51-36(46)20(2)3)33(49-25(8)42)35(38(10,11)16-15-21(4)34(39)45)52-37(47)27-14-13-17-40-19-27/h13-17,19-22,29-33,35H,6,12,18H2,1-5,7-11H3/b16-15+/t21-,22+,29-,30+,31+,32+,33-,35-,39-/m1/s1	C39H51NO13	[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)C(=O)[C@H](C)\\C=C\\C(C)(C)[C@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O	BLAMKSWQPNRXKD-GXOYQKERSA-N				pmid	21707046;	;formula	C39H51NO13
chebi:62469				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp		XJHQPGMMPZEBAC-MYKWKNCPSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)25(41-6)47-22-17(37)13(33)8(3-28)44-26(22)45-20-11(27-7(2)31)24(43-10(5-30)14(20)34)46-21-15(35)9(4-29)42-23(40)19(21)39/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14+,15-,16+,17-,18-,19+,20+,21-,22+,23+,24-,25-,26-/m0/s1	Fucalpha1->2Galbeta1->3GlcNAcbeta1->3Galbeta	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	C26H45NO20	691.63020	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal				pmid	3944091;	;formula	C26H45NO20
chebi:78388				(R)-benproperine		C21H27NO	InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3/t18-/m1/s1	1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidine	JTUQXGZRVLWBCR-GOSISDBHSA-N	(+)-benproperine	C[C@H](COc1ccccc1Cc1ccccc1)N1CCCCC1	(R)-(+)-benproperine	309.44520		chebi:78386		pmid	12567913	15005888;	;formula	C21H27NO
chebi:8714				quinapril hydrochloride		Acuitel	Accuprin	(3S)-2-{(2S)-2-[(1S)-1-ethoxycarbonyl-3-phenylpropylamino]propanoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride	C25H31ClN2O5	Accupro	474.97682	IBBLRJGOOANPTQ-JKVLGAQCSA-N	Cl[H].CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(O)=O	Korec	Quinapril hydrochloride	InChI=1S/C25H30N2O5.ClH/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30;/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30);1H/t17-,21-,22-;/m0./s1	C25H30N2O5.HCl	Quinazil	Accupril	Acequin				beilstein	5699760;	;cas	82586-55-8;	;kegg	C07340	D00459;	;formula	C25H31ClN2O5	C25H30N2O5.HCl
chebi:66751				phosphatoquinone A		InChI=1S/C21H24O5/c1-12(2)6-5-7-13(3)8-9-21-18(24)15-10-14(22)11-16(23)17(15)19(25)20(21,4)26-21/h6,8,10-11,22-23H,5,7,9H2,1-4H3/b13-8+/t20-,21+/m0/s1	CC(C)=CCC\\C(C)=C\\C[C@]12O[C@@]1(C)C(=O)c1c(O)cc(O)cc1C2=O	QTORDDSSLVGNHO-BGTMZHHNSA-N	(1aR,7aS)-7a-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxy-1a-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione	356.41230	C21H24O5		chebi:32955	chebi:3992		pmid	10344559;	;formula	C21H24O5;	;reaxys	8168625
chebi:9112				sennoside A		OC[C@H]1O[C@@H](Oc2cccc3[C@@H]([C@@H]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C(O)=O)c4cc(cc(O)c4C(=O)c23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	C42H38O20	862.73910	(9R*,9'R*)-5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid	IPQVTOJGNYVQEO-KGFNBKMBSA-N	InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1	(-)-(9R*,9'R*)-5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid		chebi:36145	chebi:84154		kegg	C10404;	;hmdb	HMDB34317;	;formula	C42H38O20;	;lipid_maps_instance	LMPK13040016;	;cas	81-27-6;	;pmid	21881230	538110	24412547	15807252	21695913	21881253	20091132	15497761	23207772;	;knapsack	C00002863;	;reaxys	5723747
chebi:109636				2-(2-methoxyethyl)-9-methyl-1-oxo-N-(thiophen-2-ylmethyl)-4-pyrido[3,4-b]indolecarboxamide		MDEDRWLOWXJCQI-UHFFFAOYSA-N	395.477	C21H21N3O3S	CN1C2=CC=CC=C2C3=C1C(=O)N(C=C3C(=O)NCC4=CC=CS4)CCOC	InChI=1S/C21H21N3O3S/c1-23-17-8-4-3-7-15(17)18-16(20(25)22-12-14-6-5-11-28-14)13-24(9-10-27-2)21(26)19(18)23/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)				lincs	LSM-21064;	;formula	C21H21N3O3S
chebi:116046				1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		VMZAIKVTLMIHQJ-YVHKJVDXSA-N	440.536	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H32N4O4/c1-16-13-25-17(2)15-32-21-11-10-19(27-24(30)26-18-8-6-5-7-9-18)12-20(21)23(29)28(3)14-22(16)31-4/h5-12,16-17,22,25H,13-15H2,1-4H3,(H2,26,27,30)/t16-,17-,22+/m1/s1	C24H32N4O4		chebi:24995		lincs	LSM-27502;	;formula	C24H32N4O4
chebi:27820		chebi:26315	chebi:8505		prostaglandin A2		(+)-Prostaglandin A(sup 2)	5,6-cis-PGA2	PGA2	CCCCC[C@H](O)\\C=C\\[C@H]1C=CC(=O)[C@@H]1C\\C=C/CCCC(O)=O	MYHXHCUNDDAEOZ-FOSBLDSVSA-N	334.44980	(15S)-Prostaglandin A2	(15S)-PGA2	C20H30O4	(5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,10,13-trien-1-oic acid	Medullin	InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1	Prostaglandin A2		chebi:26334		cas	13345-50-1;	;kegg	C05953;	;formula	C20H30O4;	;lipid_maps_instance	LMFA03010035
chebi:115321				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=NC=CS3	DJUMVAZPGRPTOB-GCKMJXCFSA-N	460.592	InChI=1S/C23H32N4O4S/c1-15-11-27(13-22-24-8-9-32-22)16(2)14-31-20-7-6-18(25-17(3)28)10-19(20)23(29)26(4)12-21(15)30-5/h6-10,15-16,21H,11-14H2,1-5H3,(H,25,28)/t15-,16+,21+/m0/s1	C23H32N4O4S		chebi:24995		lincs	LSM-26778;	;formula	C23H32N4O4S
chebi:77778				(S)-sulconazole				chebi:77776		pmid	11569882	11755745
chebi:113276				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C24H37N5O3/c1-18-7-5-8-21(11-18)13-27(4)15-23-19(2)12-29(20(3)16-30)24(31)9-6-10-28-14-22(17-32-23)25-26-28/h5,7-8,11,14,19-20,23,30H,6,9-10,12-13,15-17H2,1-4H3/t19-,20-,23+/m1/s1	MEJUTVOAQGGYHA-VIZSFHNOSA-N	C24H37N5O3	443.583	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC(=C3)C)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-24687;	;formula	C24H37N5O3
chebi:129957				[(1S)-7-methoxy-1'-[(3-methoxyphenyl)methyl]-2-methylsulfonyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)CC5=CC(=CC=C5)OC)S(=O)(=O)C)CO	471.571	C24H29N3O5S	InChI=1S/C24H29N3O5S/c1-31-17-6-4-5-16(9-17)11-26-13-24(14-26)15-27(33(3,29)30)21(12-28)23-22(24)19-8-7-18(32-2)10-20(19)25-23/h4-10,21,25,28H,11-15H2,1-3H3/t21-/m1/s1	SIEBHIUQHNGFMH-OAQYLSRUSA-N				lincs	LSM-41508;	;formula	C24H29N3O5S
chebi:126325				(6S,7S,8R)-4-[cyclohexyl(oxo)methyl]-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C1CCC(CC1)C(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=CC=C5F	JWWKORKURDWWBL-CUYJMHBOSA-N	436.519	InChI=1S/C26H29FN2O3/c27-21-9-5-4-8-20(21)17-10-12-18(13-11-17)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)19-6-2-1-3-7-19/h4-5,8-13,19,22-23,25,30H,1-3,6-7,14-16H2/t22-,23+,25+/m1/s1	C26H29FN2O3				lincs	LSM-37891;	;formula	C26H29FN2O3
chebi:127241				2-cyclopropyl-1-[(2S,3S)-2-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		C24H28N2O4S	SUOVTYHBPNANGR-GGAORHGYSA-N	InChI=1S/C24H28N2O4S/c27-14-21-23(20-9-5-2-6-10-20)24(16-25(17-24)22(28)13-18-11-12-18)26(21)31(29,30)15-19-7-3-1-4-8-19/h1-10,18,21,23,27H,11-17H2/t21-,23+/m1/s1	C1CC1CC(=O)N2CC3(C2)[C@H]([C@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5	440.557				lincs	LSM-38801;	;formula	C24H28N2O4S
chebi:48119				isocytidines				chebi:39446		formula	
chebi:65116				N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-decaprenol		2-acetamido-1-O-[{[{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-alpha-D-glucopyranose	1062.33780	trans,polycis-decaprenyldiphospho-N-acetyl-alpha-D-glucosamine	trans,octacis-decaprenyldiphospho-N-acetyl-alpha-D-glucosamine	InChI=1S/C58H97NO12P2/c1-43(2)22-13-23-44(3)24-14-25-45(4)26-15-27-46(5)28-16-29-47(6)30-17-31-48(7)32-18-33-49(8)34-19-35-50(9)36-20-37-51(10)38-21-39-52(11)40-41-68-72(64,65)71-73(66,67)70-58-55(59-53(12)61)57(63)56(62)54(42-60)69-58/h22,24,26,28,30,32,34,36,38,40,54-58,60,62-63H,13-21,23,25,27,29,31,33,35,37,39,41-42H2,1-12H3,(H,59,61)(H,64,65)(H,66,67)/b44-24+,45-26-,46-28-,47-30-,48-32-,49-34-,50-36-,51-38-,52-40-/t54-,55-,56-,57-,58-/m1/s1	QZCSSLRFYDKWIR-BYWHINGUSA-N	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CCC=C(C)C	C58H97NO12P2	N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,octacis-decaprenol		chebi:26185		formula	C58H97NO12P2
chebi:107307				N-[[2-(1-cyclohexenyl)ethylamino]-sulfanylidenemethyl]-2-furancarboxamide		NMPTXOFVGXIWRZ-UHFFFAOYSA-N	278.372	C14H18N2O2S	C1CCC(=CC1)CCNC(=S)NC(=O)C2=CC=CO2	InChI=1S/C14H18N2O2S/c17-13(12-7-4-10-18-12)16-14(19)15-9-8-11-5-2-1-3-6-11/h4-5,7,10H,1-3,6,8-9H2,(H2,15,16,17,19)		chebi:36055		lincs	LSM-18661;	;formula	C14H18N2O2S
chebi:95150				2,2-dichloro-N-[(2R)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide		CS(=O)(=O)C1=CC=C(C=C1)C([C@H](CF)NC(=O)C(Cl)Cl)O	358.215	AYIRNRDRBQJXIF-RGURZIINSA-N	C12H14Cl2FNO4S	InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10?/m0/s1		chebi:35358		lincs	LSM-6423;	;formula	C12H14Cl2FNO4S
chebi:99171				(3R,6aS,8S,10aS)-N-(3-chlorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C26H32ClN3O5	InChI=1S/C26H32ClN3O5/c1-17(18-6-3-2-4-7-18)28-25(32)13-22-10-11-23-24(35-22)16-34-15-21(31)14-30(23)26(33)29-20-9-5-8-19(27)12-20/h2-9,12,17,21-24,31H,10-11,13-16H2,1H3,(H,28,32)(H,29,33)/t17-,21+,22-,23-,24+/m0/s1	QYSMODXJNCJWNA-DUTKYMQFSA-N	502.003	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)NC4=CC(=CC=C4)Cl)O				lincs	LSM-10550;	;formula	C26H32ClN3O5
chebi:29813				fulminic acid		hydrogen cyanide N-oxide	UXKUODQYLDZXDL-UHFFFAOYSA-N	formonitrile-N-oxide	Knallsaeure	(methylidyneammoniumyl)oxidanide	fulminic acid	CHNO	hydrido(nitrosyl-kappaN)carbon	InChI=1S/CHNO/c1-2-3/h1H	[H]C#[N+][O-]	[CH(NO)]	43.02470	HCNO	formonitrile oxide	H-C#NO	[C(H)NO]	methylidyne(oxo)-lambda(5)-azane	hydrido(oxidonitrato-N)carbon		chebi:47838		cas	51060-05-0	506-85-4;	;beilstein	1071209;	;gmelin	772;	;formula	CHNO
chebi:75473				etanidazole		N-(2-hydroxyethyl)-2-(2-nitro-1H-imidazol-1-yl)acetamide	N-(2-Hydroxyethyl)-2-nitro-1H-imidazole-1-acetamide	N-(2-Hydroxyethyl)-1-(2-nitro-1-imidazolyl)acetamide	C7H10N4O4	214.179	etanidazole	InChI=1S/C7H10N4O4/c12-4-2-8-6(13)5-10-3-1-9-7(10)11(14)15/h1,3,12H,2,4-5H2,(H,8,13)	WCDWBPCFGJXFJZ-UHFFFAOYSA-N	N-(2-Hydroxyethyl)-2-nitroimidazole-1-acetamide	N1(C=CN=C1[N+]([O-])=O)CC(NCCO)=O	Etanidazol	Etanidazolum		chebi:29347		wikipedia	Etanidazole;	;lincs	LSM-4774;	;kegg	D04075;	;formula	C7H10N4O4;	;cas	22668-01-5;	;patent	WO2011109387;	;pmid	8195021	8893282	19733129	12020438	1531977	1531219	1531216	8005813	12396386	8005812	21436611	8763862	22969885	1825994	17509678	12109679	20832663	1825993	8005814	12661063	18342381	9308928;	;reaxys	919296
chebi:48688				4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enecarbaldehyde		HPLBAXHYNYHWIT-UHFFFAOYSA-N	C15H22O	4-(2,2,3-Trimethyl-cyclopent-3-enyl)-cyclohex-3-encarbaldehyd	4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde	218.33458	[H]C(=O)C1CCC(=CC1)C1CC=C(C)C1(C)C	InChI=1S/C15H22O/c1-11-4-9-14(15(11,2)3)13-7-5-12(10-16)6-8-13/h4,7,10,12,14H,5-6,8-9H2,1-3H3		chebi:17478		patent	EP1849759;	;formula	C15H22O
chebi:94990				N-[(2R)-1-[[[[2-(2-ethylanilino)-2-oxoethyl]thio]-oxomethyl]hydrazo]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamic acid tert-butyl ester		InChI=1S/C27H33N5O5S/c1-5-17-10-6-8-12-20(17)29-23(33)16-38-26(36)32-31-24(34)22(30-25(35)37-27(2,3)4)14-18-15-28-21-13-9-7-11-19(18)21/h6-13,15,22,28H,5,14,16H2,1-4H3,(H,29,33)(H,30,35)(H,31,34)(H,32,36)/t22-/m1/s1	OTIWAYTTYNFEKL-JOCHJYFZSA-N	C27H33N5O5S	539.649	CCC1=CC=CC=C1NC(=O)CSC(=O)NNC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)OC(C)(C)C				lincs	LSM-6214;	;formula	C27H33N5O5S
chebi:132796				paeonilactinone		CC1(C)[C@]2([C@](CC([C@@]1(C2)[H])=O)(CO)[H])[H]	(1R,4S,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one	ZRBRUAVSMJRQMW-PRJMDXOYSA-N	168.233	C10H16O2	InChI=1S/C10H16O2/c1-10(2)7-4-8(10)9(12)3-6(7)5-11/h6-8,11H,3-5H2,1-2H3/t6-,7-,8+/m1/s1		chebi:15734	chebi:23446		pmid	8814958	27313650;	;formula	C10H16O2;	;pubchem	68588302
chebi:70378		chebi:4795		Enmein		MQOJPNKACWKUGI-CDKPERABSA-N	Isodonine	C20H26O6	5H-5a,8-Methano-11H-cyclohepta(c)furo(3,4-e)(1)benzopyran-5,6(7H)-dione, decahydro-2,13-dihydroxy-1,1-dimethyl-7-methylene-, (2S,3as,5as,7R,8R,10aS,10bS,13R,13aR)-	[H][C@]12C[C@H](O)C(C)(C)[C@@]3([H])[C@H](O)OC[C@@]13[C@]1([H])CC[C@@H]3C[C@@]1(C(=O)O2)C(=O)C3=C	Enmein	InChI=1S/C20H26O6/c1-9-10-4-5-11-19(7-10,15(9)22)17(24)26-13-6-12(21)18(2,3)14-16(23)25-8-20(11,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,16-,19+,20-/m1/s1	362.41680	Sculponeatin D		chebi:18946		cas	3776-39-4;	;kegg	C09090;	;knapsack	C00003424;	;formula	C20H26O6;	;pmid	20949916
chebi:124898				1-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-cyclohexylurea		621.190	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO	XMVMBOAJKPBQKX-CZBREUMFSA-N	C30H41ClN4O6S	InChI=1S/C30H41ClN4O6S/c1-20-17-35(21(2)19-36)29(37)16-22-15-25(33-30(38)32-24-7-5-4-6-8-24)11-14-27(22)41-28(20)18-34(3)42(39,40)26-12-9-23(31)10-13-26/h9-15,20-21,24,28,36H,4-8,16-19H2,1-3H3,(H2,32,33,38)/t20-,21-,28-/m0/s1		chebi:35358		lincs	LSM-36340;	;formula	C30H41ClN4O6S
chebi:91642				2-hydroxybenzoic acid (3,3,5-trimethylcyclohexyl) ester		WSSJONWNBBTCMG-UHFFFAOYSA-N	InChI=1S/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3	C16H22O3	262.345	CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O		chebi:36054		lincs	LSM-1475;	;formula	C16H22O3
chebi:90287				Milling yellow 3G		C23H18ClN4NaO7S2	CC1=NN(C(O)=C1N=NC2=CC=C(OS(=O)(=O)C3=CC=C(C)C=C3)C=C2)C4=C(C=C(Cl)C=C4)S([O-])(=O)=O.[Na+]	Sodium 5-chloro-2-(5-hydroxy-3-methyl-4-(4-((4-methylphenyl)sulphonyloxy)phenylazo)pyrazol-1-yl)benzenesulphonate	C.I. 642	584.987	InChI=1S/C23H19ClN4O7S2.Na/c1-14-3-10-19(11-4-14)37(33,34)35-18-8-6-17(7-9-18)25-26-22-15(2)27-28(23(22)29)20-12-5-16(24)13-21(20)36(30,31)32;/h3-13,29H,1-2H3,(H,30,31,32);/q;+1/p-1	C.I. 18950	acid yellow 40	sodium 5-chloro-2-[5-hydroxy-3-methyl-4-({4-[(4-methylbenzene-1-sulfonyl)oxy]phenyl}diazenyl)-1H-pyrazol-1-yl]benzene-1-sulfonate	Polar Yellow	UMQAIKKJIZYHQC-UHFFFAOYSA-M	C.I. Acid Yellow 40	C.I. Acid Yellow 40, sodium salt	C.I. Acid Yellow 40 monosodium salt				cas	6372-96-9;	;formula	C23H18ClN4NaO7S2
chebi:103478				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		610.785	JEEWDARUSPNTGW-PXFJVXAFSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	C34H50N4O6	InChI=1S/C34H50N4O6/c1-23(2)35-34(42)37(6)21-31-24(3)20-38(25(4)22-39)33(41)29-19-28(36-32(40)18-27-13-8-7-9-14-27)15-16-30(29)44-26(5)12-10-11-17-43-31/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H,35,42)(H,36,40)/t24-,25+,26+,31-/m0/s1		chebi:24995		lincs	LSM-14822;	;formula	C34H50N4O6
chebi:68053				Lithothamnin A		1051.11900	ZFSTWMBDMZIGJR-GXABEWBWSA-N	InChI=1S/C34H27Br5N4O10/c35-18-10-16-2-4-41-34(49)23(43-51)11-17-25(45)12-21(38)32(29(17)39)53-28-9-15(6-20(37)31(28)47)7-22(42-50)33(48)40-3-1-14-5-19(36)30(46)27(8-14)52-26(18)13-24(16)44/h5-6,8-10,12-13,44-47,50-51H,1-4,7,11H2,(H,40,48)(H,41,49)/b42-22+,43-23+	C34H27Br5N4O10	O\\N=C1/Cc2cc(Br)c(O)c(Oc3c(Br)cc(O)c(C\\C(=N/O)C(=O)NCCc4cc(Br)c(Oc5cc(CCNC1=O)cc(Br)c5O)cc4O)c3Br)c2	(12E,26E)-5,16,21,34,36-Pentabromo-4,17,23,32-tetrahydroxy-12,26-bis(hydroxyimino)-2,19-dioxa-10,28-diazapentacyclo[29.2.2.1[3,7].1[14,18].1[20,24]]octatriaconta-1(33),3(38),4,6,14(37),15,17,20(36),21 ,23,31,34-dodecaene-11,27-dione		chebi:24995		pmid	21488653;	;formula	C34H27Br5N4O10
chebi:103104				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		UQAGOAYYXRCKNS-NZIYMESCSA-N	556.605	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=C5F	C28H29FN2O7S	InChI=1S/C28H29FN2O7S/c1-36-19-6-4-7-21(12-19)39(34,35)31-18-9-10-25-22(11-18)23-13-20(37-26(16-32)28(23)38-25)14-27(33)30-15-17-5-2-3-8-24(17)29/h2-12,20,23,26,28,31-32H,13-16H2,1H3,(H,30,33)/t20-,23+,26+,28-/m0/s1		chebi:35358		lincs	LSM-14449;	;formula	C28H29FN2O7S
chebi:126155				N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3CC3	IBLZWJIIXOOVMF-RPQPUBLWSA-N	574.796	InChI=1S/C32H54N4O5/c1-23-19-36(24(2)22-37)32(39)28-18-27(33-31(38)11-9-16-34(4)5)14-15-29(28)41-25(3)10-7-8-17-40-30(23)21-35(6)20-26-12-13-26/h14-15,18,23-26,30,37H,7-13,16-17,19-22H2,1-6H3,(H,33,38)/t23-,24+,25+,30-/m0/s1	C32H54N4O5		chebi:24995		lincs	LSM-37722;	;formula	C32H54N4O5
chebi:103796				1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C	InChI=1S/C31H43F3N4O5/c1-20-17-38(21(2)19-39)29(40)26-16-25(36-30(41)35-24-11-9-23(10-12-24)31(32,33)34)13-14-27(26)43-22(3)8-6-7-15-42-28(20)18-37(4)5/h9-14,16,20-22,28,39H,6-8,15,17-19H2,1-5H3,(H2,35,36,41)/t20-,21+,22-,28+/m1/s1	C31H43F3N4O5	608.693	GMYAYTAKTSTYEI-LLTQPOKBSA-N		chebi:24995		lincs	LSM-15140;	;formula	C31H43F3N4O5
chebi:25236				methoxybenzoate		methoxybenzoates		chebi:22718		
chebi:73140				N-icosanoylsphingosine 1-phosphate		N-eicosanoylsphing-4-enine-1-phosphate	N-eicosanoylsphingosine 1-phosphate	673.98690	N-icosanoylsphing-4-enine-1-phosphate	C38H76NO6P	CerP(d18:1/20:0)	N-icosanoylsphingosine 1-phosphate	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(O)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	(2S,3R,4E)-3-hydroxy-2-(icosanoylamino)octadec-4-en-1-yl dihydrogen phosphate	InChI=1S/C38H76NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(41)39-36(35-45-46(42,43)44)37(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,36-37,40H,3-30,32,34-35H2,1-2H3,(H,39,41)(H2,42,43,44)/b33-31+/t36-,37+/m0/s1	QDXTYNOQCQVNET-NUKVNZTCSA-N		chebi:16197		hmdb	HMDB10702;	;formula	C38H76NO6P;	;lipid_maps_instance	LMSP02050005
chebi:30166				boride(1-)		Boron anion	B	10.81100	boride(1-)	B(-)	[B-]	InChI=1S/B/q-1	XGLYHUVZMIRFNT-UHFFFAOYSA-N		chebi:33610		cas	18869-19-7;	;gmelin	14907;	;formula	B
chebi:119848				N-(9-ethyl-3-carbazolyl)-2-[5-(4-morpholinylsulfonyl)-2-thiophenyl]acetamide		C24H25N3O4S2	CCN1C2=C(C=C(C=C2)NC(=O)CC3=CC=C(S3)S(=O)(=O)N4CCOCC4)C5=CC=CC=C51	483.606	InChI=1S/C24H25N3O4S2/c1-2-27-21-6-4-3-5-19(21)20-15-17(7-9-22(20)27)25-23(28)16-18-8-10-24(32-18)33(29,30)26-11-13-31-14-12-26/h3-10,15H,2,11-14,16H2,1H3,(H,25,28)	NIOKPYGYASQXRY-UHFFFAOYSA-N				lincs	LSM-31292;	;formula	C24H25N3O4S2
chebi:129136				1-[(1R)-1-(hydroxymethyl)-7-methoxy-2-[(4-methoxyphenyl)methyl]-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		CC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CC=C(C=C5)OC	InChI=1S/C26H31N3O4/c1-17(31)29-15-26(16-29)14-28(12-18-5-7-19(32-3)8-6-18)23(13-30)25-24(26)21-10-9-20(33-4)11-22(21)27(25)2/h5-11,23,30H,12-16H2,1-4H3/t23-/m0/s1	KGEFONGMHZUKCP-QHCPKHFHSA-N	449.543	C26H31N3O4				lincs	LSM-40687;	;formula	C26H31N3O4
chebi:96829				3-fluoro-N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		HYLLQKBLPQWSSO-WWMYMODYSA-N	InChI=1S/C22H32FN5O5S/c1-16-11-28(17(2)14-29)22(30)8-5-9-27-12-19(24-25-27)15-33-21(16)13-26(3)34(31,32)20-7-4-6-18(23)10-20/h4,6-7,10,12,16-17,21,29H,5,8-9,11,13-15H2,1-3H3/t16-,17+,21+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)N=N2)[C@@H](C)CO	C22H32FN5O5S	497.585		chebi:24995		lincs	LSM-8208;	;formula	C22H32FN5O5S
chebi:45006				1-O-(1-O,2-O-dioctanoyl-sn-glycero-3-phosphono)-1D-myo-inositol 4,5-bis(phosphate)		[C@H]1([C@H]([C@@H]([C@H]([C@@H]([C@@H]1O)OP(OC[C@H](COC(CCCCCCC)=O)OC(CCCCCCC)=O)(=O)O)O)OP(=O)(O)O)OP(O)(=O)O)O	(2S)-3-[(hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propane-1,2-diyl dioctanoate	746.567	L-ALPHA-D-MYOPHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE, D(+)SN1,2DI-O-OCTANOYLGLYCERYL	XLNCEHRXXWQMPK-WTGOVRMQSA-N	InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20+,21-,22-,23+,24+,25+/m0/s1	C25H49O19P3		chebi:35771	chebi:87657		pdbechem	PIO;	;formula	C25H49O19P3
chebi:86637				G b S r S b G		COC=1C=C(C=CC1O)C(C(CO)OC2=C(C=C(C=C2OC)C3C4COC(C5=CC(=C(C(=C5)OC)OC(CO)C(C=6C=CC(=C(C6)OC)O)O)OC)C4CO3)OC)O	C42H50O16	LSWNERGQFCAXLI-UHFFFAOYSA-N	810.3098855200001	InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(47)35(17-43)57-41-31(51-3)13-23(14-32(41)52-4)39-25-19-56-40(26(25)20-55-39)24-15-33(53-5)42(34(16-24)54-6)58-36(18-44)38(48)22-8-10-28(46)30(12-22)50-2/h7-16,25-26,35-40,43-48H,17-20H2,1-6H3				formula	C42H50O16
chebi:87017				1-gamma-linolenoyl 2-acylglycerolipid		C22H34O5R2	1-gamma-linolenoyl 2-acylglycerolipids	1-[(6Z,9Z,12Z)-octadec-6,9,12-trienoyl]-2-acylglycerolipid	a 1-[(6Z,9Z,12Z)-octadectrienoyl]-2-acyl-glycerolipid	CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(=O)OC[C@H](CO[*])OC([*])=O	1-[(6Z,9Z,12Z)-octadec-6,9,12-trienoyl]-2-acylglycerolipids		chebi:33308		formula	C22H34O5R2
chebi:5363				Gitogenin		C27H44O4	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1	FWCXELAAYFYCSR-RYKNUXCGSA-N	InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22-,23+,24+,25+,26+,27-/m1/s1	432.637	Gitogenin				cas	511-96-6;	;kegg	C08899;	;knapsack	C00003577;	;formula	C27H44O4
chebi:49010				aspartic 1-amide		DL-alpha-asparagine	alpha-asparagine	PMLJIHNCYNOQEQ-UHFFFAOYSA-N	InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)	3,4-diamino-4-oxobutanoic acid	DL-isoasparagine	C4H8N2O3	3-aminosuccinamic acid	NC(CC(O)=O)C(N)=O	aspartic acid 1-amide	aspartic 1-amide	isoasparagine	132.11800		chebi:22475	chebi:33706		beilstein	1723519;	;cas	498-25-9;	;formula	C4H8N2O3
chebi:128652				(6R,7R,8R)-N-(3-fluorophenyl)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		CC1=CC=CC=C1C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)NC5=CC(=CC=C5)F	459.513	InChI=1S/C27H26FN3O3/c1-17-5-2-3-8-22(17)18-9-11-19(12-10-18)26-23-14-30(15-25(33)31(23)24(26)16-32)27(34)29-21-7-4-6-20(28)13-21/h2-13,23-24,26,32H,14-16H2,1H3,(H,29,34)/t23-,24-,26+/m0/s1	C27H26FN3O3	MFEFQCSBYWGWRQ-KYPHJKQUSA-N				lincs	LSM-40206;	;formula	C27H26FN3O3
chebi:75882				1-alkyl-2-acetylglycerol		CC(=O)OC(CO)CO[*]	2-acetyl-1-alkylglycerol	1-O-alkyl-2-acetylglycerol	C5H9O4R		chebi:47622	chebi:64611		formula	C5H9O4R
chebi:129387				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		501.575	InChI=1S/C29H31N3O5/c33-24-17-32(29(35)22-12-14-30-15-13-22)26-11-10-25(37-27(26)19-36-18-24)16-28(34)31-23-8-6-21(7-9-23)20-4-2-1-3-5-20/h1-9,12-15,24-27,33H,10-11,16-19H2,(H,31,34)/t24-,25+,26-,27+/m1/s1	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC=NC=C3)O)O[C@@H]1CC(=O)NC4=CC=C(C=C4)C5=CC=CC=C5	C29H31N3O5	HNNNEJGNUHWGOR-RAVGUYNFSA-N				lincs	LSM-40938;	;formula	C29H31N3O5
chebi:99335				N-[(2R,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-4-fluoro-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide		488.565	HABLAPXLJDLSLY-SEPYTNNBSA-N	InChI=1S/C23H31F3N2O4S/c1-16(23(32-4)14-27(3)13-18-11-20(25)7-10-22(18)26)12-28(17(2)15-29)33(30,31)21-8-5-19(24)6-9-21/h5-11,16-17,23,29H,12-15H2,1-4H3/t16-,17-,23-/m1/s1	C23H31F3N2O4S	C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@@H](CN(C)CC2=C(C=CC(=C2)F)F)OC		chebi:35358		lincs	LSM-10714;	;formula	C23H31F3N2O4S
chebi:128300				N-[[(3R,9S,10S)-16-(benzenesulfonamido)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	671.770	QYHFPUZBYVVXLB-PHBCIFJZSA-N	C32H44F3N3O7S	InChI=1S/C32H44F3N3O7S/c1-22-19-38(23(2)21-39)31(41)27-18-25(36-46(42,43)26-11-6-5-7-12-26)13-14-28(27)45-24(3)10-8-9-17-44-29(22)20-37(4)30(40)15-16-32(33,34)35/h5-7,11-14,18,22-24,29,36,39H,8-10,15-17,19-21H2,1-4H3/t22-,23-,24+,29+/m0/s1		chebi:24995		lincs	LSM-39855;	;formula	C32H44F3N3O7S
chebi:32817		chebi:20007	chebi:1493		keto-3-deoxy-D-manno-octulosonic acid		3-Deoxy-D-manno-octulosonate	3-Deoxy-D-manno-2-octulosonate	InChI=1S/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/t3-,5-,6-,7-/m1/s1	C8H14O8	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(O)=O	keto-3-deoxy-D-manno-oct-2-ulosonic acid	2-Dehydro-3-deoxy-D-octonate	KDO	KYQCXUMVJGMDNG-SHUUEZRQSA-N	3-Deoxyoctulosonic acid	3-deoxy-D-manno-2-octulosonic acid	238.19200		chebi:11791		beilstein	2455316;	;cas	10149-14-1;	;kegg	C01187;	;formula	C8H14O8
chebi:120843				[3-(2-chloro-6-ethoxy-3-quinolinyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone		InChI=1S/C25H20ClN3O2S/c1-2-31-18-10-11-20-17(13-18)14-19(24(26)27-20)22-15-21(16-7-4-3-5-8-16)28-29(22)25(30)23-9-6-12-32-23/h3-14,22H,2,15H2,1H3	461.965	ISDHNTLTLPEJQF-UHFFFAOYSA-N	C25H20ClN3O2S	CCOC1=CC2=CC(=C(N=C2C=C1)Cl)C3CC(=NN3C(=O)C4=CC=CS4)C5=CC=CC=C5				lincs	LSM-32286;	;formula	C25H20ClN3O2S
chebi:9571				Thiothixene		C23H29N3O2S2	Thiothixene	Navane (TN)	Tiotixene				cas	5591-45-7;	;kegg	D00374;	;formula	C23H29N3O2S2
chebi:119598				N-[[(2S,3R)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C25H35N5O5S	517.643	LKPBUWUQVMPFSV-KGVIQGDOSA-N	InChI=1S/C25H35N5O5S/c1-17-12-30(18(2)15-31)25(32)21-10-20(19-8-6-5-7-9-19)11-26-24(21)35-22(17)13-29(4)36(33,34)23-14-28(3)16-27-23/h8,10-11,14,16-18,22,31H,5-7,9,12-13,15H2,1-4H3/t17-,18+,22-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@@H](C)CO		chebi:35618		lincs	LSM-31044;	;formula	C25H35N5O5S
chebi:46691				2,3-dihydroxy-5-methyl-1,4-benzoquinone		C7H6O4	2,3-dihydroxy-5-methylcyclohexa-2,5-diene-1,4-dione	154.12014	CC1=CC(=O)C(O)=C(O)C1=O	DUPLFIFGNDSGBB-UHFFFAOYSA-N	InChI=1S/C7H6O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,10-11H,1H3		chebi:132124		beilstein	2254950;	;formula	C7H6O4
chebi:30465				tellurous acid		SITVSCPRJNYAGV-UHFFFAOYSA-N	177.61408	dihydroxidooxidotellurium	H2TeO3	[TeO(OH)2]	InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)	H2O3Te	[H]O[Te](=O)O[H]	tellurige Saeure	tellurous acid				gmelin	25627;	;formula	H2O3Te
chebi:32772				methyloxidanyl		31.03392	InChI=1S/CH3O/c1-2/h1H3	GRVDJDISBSALJP-UHFFFAOYSA-N	CH3-O(.)	methoxy radical	methyloxy	C[O]	methyloxidanyl	methoxyl	methoxy	CH3O				cas	2143-68-2;	;beilstein	1696895;	;reaxys	1696895;	;formula	CH3O;	;pmid	24885813	24422895
chebi:99747				2-fluoro-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C30H40FN3O5/c1-20-16-34(17-22-11-13-38-14-12-22)21(2)19-39-27-10-9-23(32-29(35)24-7-5-6-8-26(24)31)15-25(27)30(36)33(3)18-28(20)37-4/h5-10,15,20-22,28H,11-14,16-19H2,1-4H3,(H,32,35)/t20-,21+,28-/m1/s1	C30H40FN3O5	541.655	PDYFFKDIVHOONQ-PHVLTXCSSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CCOCC4		chebi:24995		lincs	LSM-11126;	;formula	C30H40FN3O5
chebi:2971				backebergine		189.21058	InChI=1S/C11H11NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h3-7H,1-2H3	6,7-dimethoxyisoquinoline	Backebergine	JAJVYESKUNMYPN-UHFFFAOYSA-N	COc1cc2ccncc2cc1OC	C11H11NO2				kegg	C09348;	;formula	C11H11NO2;	;cas	15248-39-2;	;pmid	6512536;	;knapsack	C00001815;	;reaxys	129335
chebi:34993				talampicillin hydrochloride		Talampicillin hydrochloride	517.98200	PAZSYTCTHYSIAO-WVFSJLEKSA-N	InChI=1S/C24H23N3O6S.ClH/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12;/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28);1H/t15-,16-,17+,20-,23?;/m1./s1	Talampicillin HCl	[H+].[Cl-].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC1OC(=O)c2ccccc12	C24H24ClN3O6S	C24H23N3O6S.HCl				beilstein	5403837;	;cas	39878-70-1;	;kegg	D02201	C13978;	;formula	C24H24ClN3O6S	C24H23N3O6S.HCl
chebi:86119				1-hexadecanoyl-2-[(5Z,8Z,11Z)-icosatrienoyl]-sn-glycero-3-phosphocholine		C44H82NO8P	Phosphatidylcholine(16:0/20:3n9)	PC(36:3)	PC(16:0/20:3n9)	GPC(16:0/20:3n9)	PC(16:0/20:3(5Z,8Z,11Z))	Phosphatidylcholine(16:0/20:3w9)	784.099	1-palmitoyl-2-meadoyl-GPC	InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,23,25,29,31,42H,6-19,22,24,26-28,30,32-41H2,1-5H3/b21-20-,25-23-,31-29-/t42-/m1/s1	XMZFUVYOYPLVOA-VLHUWQDUSA-N	PC(16:0/20:3)	PC(16:0/20:3w9)	Phosphatidylcholine(36:3)	GPCho(16:0/20:3w9)	GPCho(16:0/20:3n9)	[C@@H](COC(CCCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O	Phosphatidylcholine(16:0/20:3)	GPCho(16:0/20:3)	1-hexadecanoyl-2-[(5Z,8Z,11Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine	1-Palmitoyl-2-meadoyl-sn-glycero-3-phosphocholine	1-palmitoyl-2-meadoyl-GPC (16:0/20:3n9)	(2R)-3-(hexadecanoyloxy)-2-{[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:133631		hmdb	HMDB07980;	;pmid	24023812;	;formula	C44H82NO8P;	;lipid_maps_instance	LMGP01010622
chebi:5936				Integerrine		593.717	BDHCXPWIDHVEQN-LKTJRWEVSA-N	Integerrine	CC(C)[C@H](N(C)C)C(=O)N[C@H]1[C@H](Oc2ccc(cc2)\\C=C/NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)c1ccccc1	InChI=1S/C35H39N5O4/c1-22(2)31(40(3)4)35(43)39-30-32(24-10-6-5-7-11-24)44-26-16-14-23(15-17-26)18-19-36-33(41)29(38-34(30)42)20-25-21-37-28-13-9-8-12-27(25)28/h5-19,21-22,29-32,37H,20H2,1-4H3,(H,36,41)(H,38,42)(H,39,43)/b19-18-/t29-,30-,31-,32+/m0/s1	C35H39N5O4		chebi:23449		cas	18397-13-2;	;kegg	C10007;	;knapsack	C00002002;	;formula	C35H39N5O4
chebi:129560				N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		UCKSTMSAUWGXTL-VUKRRIEASA-N	C34H49N3O5	579.771	InChI=1S/C34H49N3O5/c1-24-20-37(25(2)23-38)34(40)30-19-29(35-33(39)18-27-11-6-5-7-12-27)15-16-31(30)42-26(3)10-8-9-17-41-32(24)22-36(4)21-28-13-14-28/h5-7,11-12,15-16,19,24-26,28,32,38H,8-10,13-14,17-18,20-23H2,1-4H3,(H,35,39)/t24-,25+,26-,32-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4		chebi:24995		lincs	LSM-41111;	;formula	C34H49N3O5
chebi:77292		chebi:86242		1-(1Z)-hexadecenyl-2-arachidonoyl-sn-glycero-3-phosphocholine		1-(1Z)-hexadecenyl-2 (5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphocholine	PC(P-16:0/20:4(5Z,8Z,11Z,14Z))	CCCCCCCCCCCCCC\\C=C/OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	PC(P-16:0/20:4)	PC(O-16:1(1Z)/20:4 (5Z,8Z,11Z,14Z))	1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20:4)	766.08230	GPC(P-16:0/20:4)	InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,36,39,43H,6-13,15,17-19,21,23,26-28,30,32-35,37-38,40-42H2,1-5H3/b16-14-,22-20-,25-24-,31-29-,39-36-/t43-/m1/s1	1-(1Z)-hexadecenyl-2 (5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphocholine	IOYKZPNDXIIXLN-LOQSCQKMSA-N	(2R)-3-{[(1Z)-hexadec-1-en-1-yl]oxy}-2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate	1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC	1-O-(1Z)-hexadecenyl-2 (5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphocholine	C44H80NO7P		chebi:17810		hmdb	HMDB11220;	;pmid	15908428;	;formula	C44H80NO7P;	;lipid_maps_instance	LMGP01030010
chebi:82618				(13Z)-octadecenoate		281.45400	CCCC\\C=C/CCCCCCCCCCCC([O-])=O	(13Z)-octadec-13-enoate	C18H33O2	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/p-1/b6-5-	(13Z)-octadecenoate	BDLLSHRIFPDGQB-WAYWQWQTSA-M		chebi:78049		pmid	10850979;	;formula	C18H33O2
chebi:68194				5,7-dihydroxy-4-methylphthalide		180.15740	5,7-dihydroxy-4-methyl-3H-2-benzofuran-1-one	InChI=1S/C9H8O4/c1-4-5-3-13-9(12)8(5)7(11)2-6(4)10/h2,10-11H,3H2,1H3	C9H8O4	Cc1c(O)cc(O)c2C(=O)OCc12	GXYQICKPCCBIIX-UHFFFAOYSA-N		chebi:24676		pmid	21667972;	;formula	C9H8O4
chebi:59472				4-amino-2-chlorobenzoic acid		2-chloro-p-aminobenzoic acid	Nc1ccc(C(O)=O)c(Cl)c1	o-chloro-p-aminobenzoic acid	171.58100	MBDUKNCPOPMRJQ-UHFFFAOYSA-N	2-chloro-4-aminobenzoic acid	InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)	C7H6ClNO2		chebi:22495		cas	2457-76-3;	;beilstein	2803668;	;formula	C7H6ClNO2
chebi:95957				N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide		461.576	InChI=1S/C23H31N3O5S/c1-15-6-8-18(9-7-15)19-10-20-22(24-11-19)31-21(13-25(4)32(5,29)30)16(2)12-26(23(20)28)17(3)14-27/h6-11,16-17,21,27H,12-14H2,1-5H3/t16-,17+,21+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	C23H31N3O5S	YNLPQPKWJFYZTR-WWMYMODYSA-N				lincs	LSM-7336;	;formula	C23H31N3O5S
chebi:90959				tiotropium bromide		7-((Hydroxybis(2-thienyl)acetyl)oxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane bromide	BA 679BR	(1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane bromide	DQHNAVOVODVIMG-FOGIBKMMSA-M	tiotropium bromide	472.419	C19H22BrNO4S2	BA 679 BR	BA-679 BR	InChI=1S/C19H22NO4S2.BrH/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H/q+1;/p-1/t11-,12-,13+,16-,17+;	O([C@H]1C[C@]2([C@@H]3O[C@@H]3[C@](C1)([H])[N+]2(C)C)[H])C(C(C4=CC=CS4)(C=5SC=CC5)O)=O.[Br-]				cas	136310-93-5;	;wikipedia	Tiotropium_bromide;	;reaxys	11069044;	;formula	C19H22BrNO4S2;	;pmid	16357953	26756006	19281093	26692823	20508873	26604737	20856827
chebi:91692				N-[(4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ylidene)amino]benzamide		InChI=1S/C26H27N3O4/c1-2-13-29-14-12-25-21-17-8-9-19(30)22(21)33-23(25)18(10-11-26(25,32)20(29)15-17)27-28-24(31)16-6-4-3-5-7-16/h2-9,20,23,30,32H,1,10-15H2,(H,28,31)	445.511	C=CCN1CCC23C4C(=NNC(=O)C5=CC=CC=C5)CCC2(C1CC6=C3C(=C(C=C6)O)O4)O	AKXCFAYOTIEFOH-UHFFFAOYSA-N	C26H27N3O4				lincs	LSM-1537;	;formula	C26H27N3O4
chebi:125732				1-[(2S,3R)-2-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(2-pyridinyl)ethanone		395.452	InChI=1S/C22H25N3O4/c1-29-13-20(28)25-18(12-26)21(16-7-3-2-4-8-16)22(25)14-24(15-22)19(27)11-17-9-5-6-10-23-17/h2-10,18,21,26H,11-15H2,1H3/t18-,21-/m1/s1	NZDFGTNNLPRLOE-WIYYLYMNSA-N	C22H25N3O4	COCC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)CC3=CC=CC=N3)C4=CC=CC=C4)CO				lincs	LSM-37301;	;formula	C22H25N3O4
chebi:3493		chebi:258120		cefoperazone		cefoperazonum	(6R,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	GCFBRXLSHGKWDP-XCGNWRKASA-N	645.66700	cefoperazone	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(CSc4nnnn4C)=C(N3C2=O)C(O)=O)c2ccc(O)cc2)C(=O)C1=O	cefoperazon	(6R,7R)-7-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1	cefobid	C25H27N9O8S2	cefoperazono	CPZ	7beta-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl-3,4-didehydrocepham-4-carboxylic acid	(6R,7R)-7-((R)-2-(4-Ethyl-2,3-dioxo-1-piperazinylcarboxamido)-2-(4-hydroxyphenyl)acetamido)-3-((1-methyl-1H-tetrazol-5-yl)thiomethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure	Cefoperazone		chebi:23066		wikipedia	Cefoperazone;	;lincs	LSM-15520;	;kegg	D07645	C06883;	;formula	C25H27N9O8S2	645.66700;	;cas	62893-19-0;	;drugbank	DB01329;	;pmid	24033828	1384868	15073933	17560751	19241941;	;reaxys	6050252
chebi:47417				N(2)-carbamimidoyl-N-\{2-[4-(3-\{4-[(5-carboxyfuran-2-yl)methoxy]-2,3-dichlorophenyl\}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl\}-D-leucinamide		C30H37Cl2N7O6	InChI=1S/C30H37Cl2N7O6/c1-16(2)12-21(36-30(33)34)28(41)35-14-25(40)39-10-8-17(9-11-39)22-13-20(37-38(22)3)19-5-7-23(27(32)26(19)31)44-15-18-4-6-24(45-18)29(42)43/h4-7,13,16-17,21H,8-12,14-15H2,1-3H3,(H,35,41)(H,42,43)(H4,33,34,36)/t21-/m1/s1	662.56376	N(2)-carbamimidoyl-N-{2-[4-(3-{4-[(5-carboxyfuran-2-yl)methoxy]-2,3-dichlorophenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-D-leucinamide	VNZHOIDQBPFEJU-OAQYLSRUSA-N	CC(C)C[C@@H](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1C)-c1ccc(OCc2ccc(o2)C(O)=O)c(Cl)c1Cl		chebi:36055	chebi:23697		formula	C30H37Cl2N7O6
chebi:68941				rel-(2R,5S,10S)-6,10-Dimethyl-2-[(1-methyl-1-beta-D-fucopyranosyloxy)ethyl]spiro[4.5]dec-6-en-8-one		382.49110	NZKKTOYUJIISMI-MJJIZMTJSA-N	C[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CC(=O)C=C3C)[C@H](O)[C@@H](O)[C@H]1O	C21H34O6	InChI=1S/C21H34O6/c1-11-8-15(22)9-12(2)21(11)7-6-14(10-21)20(4,5)27-19-18(25)17(24)16(23)13(3)26-19/h8,12-14,16-19,23-25H,6-7,9-10H2,1-5H3/t12-,13+,14+,16-,17-,18+,19-,21+/m0/s1				pmid	22060189;	;formula	C21H34O6
chebi:19615				2-hydroxy-6-oxonona-2,4-dienedioate		InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2	RFENOVFRMPRRJI-UHFFFAOYSA-L	[H]C(=CC([H])=C(O)C([O-])=O)C(=O)CCC([O-])=O	2-hydroxy-6-oxonona-2,4-dienedioate	2-hydroxy-6-keto-nona-2,4-dienedioate	C9H8O6	212.15622		chebi:25575	chebi:36147		um-bbd_compid	c0425;	;formula	C9H8O6
chebi:37447		chebi:78041		meso-tetrakis(N-methyl-4-pyridyl)porphine(4+)		5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrin	Tetrakis(N-methyl-4-pyridino)porphine	Tetra(4-N-methylpyridyl)porphine	5,10,15,20-tetrakis(N-methylpyridinium-4-yl)-21H,23H-porphine	Mesotetra(4-N-methylpyridyl)porphine	Tetrakis(4-N-methylpyridyl)porphine	678.82644	C[n+]1ccc(cc1)-c1c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc([nH]2)c(-c2cc[n+](C)cc2)c2ccc(n2)c(-c2cc[n+](C)cc2)c2ccc1[nH]2	TMPyP4	tetra(4-N-methylpyridyl)porphine	ABCGFHPGHXSVKI-LWQDQPMZSA-O	meso-Tetrakis(2-N-methylpyridyl)porphine	meso-Tetrakis(N-methyl-4-pyridinium)phenyl porphyrin	meso-tetrakis(N-methyl-4-pyridyl)porphine	(4,4',4'',4'''-(21H,23H)-Porphine-5,10,15,20-tetrayl)tetrakis(1-methylpyridinium)	InChI=1S/C44H37N8/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31/h5-28H,1-4H3,(H,45,46,47,48)/q+3/p+1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-	meso-Tetra(4-N-methylpyridyl)porphine	C44H38N8	4,4',4'',4'''-porphyrin-5,10,15,20-tetrayltetrakis(1-methylpyridinium)	TMPYP				cas	38673-65-3;	;formula	C44H38N8;	;gmelin	87183;	;beilstein	3586693;	;pmid	21338764	19623552	21761061	11814846	21118720	21641855	16871639	12747777	7503806;	;reaxys	3586693
chebi:83873				N-(2-hydroxylignoceroyl)-D-galactosylsphingosine		D-galactosyl-N-(2-hydroxytetracosanoyl)sphingosine	N-[(2S,3R,4E)-1-(D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide	N-(2-hydroxylignoceroyl)-D-galactosylsphing-4-enine	N-(2-hydroxytetracosanoyl)-D-galactosylsphing-4-enine	N-(2-hydroxy-tetracosanoyl)-D-galactosyl-sphing-4-enine	CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	ZXWQZGROTQMXME-INPPVFDDSA-N	N-(2-hydroxytetracosanoyl)-D-galactosylsphingosine	D-galactosyl-N-(2-hydroxylignoceroyl)sphing-4-enine	C48H93NO9	2-OH-C24 galactosylceramide	828.25330	InChI=1S/C48H93NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(56)49-40(39-57-48-46(55)45(54)44(53)43(38-50)58-48)41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,40-46,48,50-55H,3-33,35,37-39H2,1-2H3,(H,49,56)/b36-34+/t40-,41+,42?,43+,44-,45-,46+,48?/m0/s1	D-galactosyl-N-(2-hydroxylignoceroyl)sphingosine		chebi:83866		formula	C48H93NO9
chebi:111706				N-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		439.571	InChI=1S/C21H33N3O5S/c1-14-10-24(15(2)13-25)21(26)18-9-17(22-30(4,27)28)7-8-19(18)29-20(14)12-23(3)11-16-5-6-16/h7-9,14-16,20,22,25H,5-6,10-13H2,1-4H3/t14-,15-,20+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3CC3)[C@@H](C)CO	C21H33N3O5S	BGZVNGLBILQJCV-AUSJPIAWSA-N		chebi:35358		lincs	LSM-23120;	;formula	C21H33N3O5S
chebi:117412				2-[(1R,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		C26H31N3O7	InChI=1S/C26H31N3O7/c1-29(2)12-25(32)28-16-4-6-20-18(8-16)19-9-17(35-23(13-30)26(19)36-20)10-24(31)27-11-15-3-5-21-22(7-15)34-14-33-21/h3-8,17,19,23,26,30H,9-14H2,1-2H3,(H,27,31)(H,28,32)/t17-,19-,23+,26+/m0/s1	WTUFVLVPXRCGPW-NFWWLHENSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC5=C(C=C4)OCO5	497.541		chebi:22475		lincs	LSM-28861;	;formula	C26H31N3O7
chebi:69076				linderadin		InChI=1S/C15H16O5/c1-7-6-17-8-5-14(2)9(19-14)3-4-15-12(20-15)11(10(7)8)18-13(15)16/h6,9,11-12H,3-5H2,1-2H3/t9-,11+,12-,14+,15+/m1/s1	C15H16O5	276.28450	[H][C@@]12CC[C@]34O[C@@H]3[C@@]([H])(OC4=O)c3c(C)coc3C[C@]1(C)O2	XADIBULSXQTZTI-OGGHUHLFSA-N				pmid	22148193;	;formula	C15H16O5
chebi:98167				LSM-9546		InChI=1S/C28H34F3N3O5S/c1-18-13-34(19(2)15-35)27(36)26-25(22-11-7-8-12-23(22)33(26)4)21-10-6-5-9-20(21)16-39-24(18)14-32(3)40(37,38)17-28(29,30)31/h5-12,18-19,24,35H,13-17H2,1-4H3/t18-,19+,24+/m1/s1	581.649	BZAPUCLBFKATKI-IMWIBFENSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)CC(F)(F)F)C4=CC=CC=C4N2C)[C@@H](C)CO	C28H34F3N3O5S		chebi:46867		lincs	LSM-9546;	;formula	C28H34F3N3O5S
chebi:119571				N-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-(1-piperidinyl)propanamide		C23H36BrN3O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)CCN3CCCCC3)[C@@H](C)CO	546.520	QFNUSQGYMOISEO-BBTUJRGHSA-N	InChI=1S/C23H36BrN3O5S/c1-17-14-27(18(2)16-28)33(30,31)22-8-7-19(24)13-20(22)32-21(17)15-25(3)23(29)9-12-26-10-5-4-6-11-26/h7-8,13,17-18,21,28H,4-6,9-12,14-16H2,1-3H3/t17-,18-,21+/m0/s1				lincs	LSM-31018;	;formula	C23H36BrN3O5S
chebi:52049				tetrachlorophenol				chebi:26888		formula	
chebi:100452				1-[(2R,3R)-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]urea		C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)CC2=CC3=C(C=C2)OCO3)OC	DMFJOGMIMQDBLX-YTZAWJCFSA-N	InChI=1S/C25H34FN3O5/c1-17(12-29(18(2)15-30)25(31)27-21-8-6-20(26)7-9-21)24(32-4)14-28(3)13-19-5-10-22-23(11-19)34-16-33-22/h5-11,17-18,24,30H,12-16H2,1-4H3,(H,27,31)/t17-,18+,24+/m1/s1	475.554	C25H34FN3O5				lincs	LSM-11827;	;formula	C25H34FN3O5
chebi:34048				1,2-dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene		InChI=1S/C10H10O3/c11-7-5-3-1-2-4-6(5)9-10(13-9)8(7)12/h1-4,7-12H	1a,2,3,7b-tetrahydronaphtho[1,2-b]oxirene-2,3-diol	178.18460	C10H10O3	1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene	XDSJRQRRQDAPNL-UHFFFAOYSA-N	OC1C(O)c2ccccc2C2OC12		chebi:32955		cas	75947-54-5;	;kegg	C14784;	;formula	C10H10O3
chebi:68540				teriflunomide		HMR1726	C\\C(O)=C(/C#N)C(=O)Nc1ccc(cc1)C(F)(F)F	(2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide	teriflunomida	A 771726	A 77-1726	270.20730	HMR 1726	teriflunomide	UTNUDOFZCWSZMS-YFHOEESVSA-N	InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-	Aubagio	(Z)-2-cyano-alpha,alpha,alpha-trifluoro-3-hydroxy-p-crotonotoluidide	C12H9F3N2O2	teriflunomidum		chebi:51751	chebi:18379	chebi:33823		wikipedia	Teriflunomide;	;pdbechem	A26;	;kegg	D10172;	;formula	C12H9F3N2O2;	;cas	163451-81-8;	;pmid	21991951	22612746	20880295	22307384	22622860	22784880	22398660	22796174	22148963	21625416	22052286	22673950	22229697	22052362	21367665	22960763	22723573	21425264	22012334	21349677	22426573	22766059	22965070	22278631;	;reaxys	6655982
chebi:87346				acridine orange free base		265.35290	InChI=1S/C17H19N3/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14/h5-11H,1-4H3	Acridine Orange	DPKHZNPWBDQZCN-UHFFFAOYSA-N	CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C	Solvent Orange 15	Acridine Orange Base	C.I. Solvent Orange 15	N(3),N(3),N(6),N(6)-tetramethylacridine-3,6-diamine	C17H19N3	C.I. 46005B	3,6-Di(dimethylamino)acridine	Brilliant Acridine Orange E	3,6-Bis(dimethylamino)acridine	N,N,N',N'-Tetramethyl-3,6-acridinediamine				wikipedia	Acridine_orange;	;cas	494-38-2;	;reaxys	20916;	;formula	C17H19N3;	;pmid	26016416	26163789	26034308	25025314	24988915	25542136
chebi:115643				N-[(2-hydroxy-1-naphthalenyl)-(4-methoxyphenyl)methyl]-2-methylpropanamide		CC(C)C(=O)NC(C1=CC=C(C=C1)OC)C2=C(C=CC3=CC=CC=C32)O	349.424	C22H23NO3	PVVXKVZDFCYHSG-UHFFFAOYSA-N	InChI=1S/C22H23NO3/c1-14(2)22(25)23-21(16-8-11-17(26-3)12-9-16)20-18-7-5-4-6-15(18)10-13-19(20)24/h4-14,21,24H,1-3H3,(H,23,25)				lincs	LSM-27100;	;formula	C22H23NO3
chebi:88862				PC(22:4(7Z,10Z,13Z,16Z)/14:1(9Z))		PC(22:4/14:1)	PC(22:4w6/14:1w5)	GPCho(22:4/14:1)	Phosphatidylcholine(22:4w6/14:1w5)	Phosphatidylcholine(36:5)	PC(22:4n6/14:1n5)	Phosphatidylcholine(22:4n6/14:1n5)	PC(36:5)	GPCho(36:5)	1-Adrenoyl-2-myristoleoyl-sn-glycero-3-phosphocholine	Lecithin	PC aa C36:5	GPCho(22:4n6/14:1n5)	780.067	UJZMLLMWTJZZJX-WPNBCRARSA-N	(2-{[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	C44H78NO8P	GPCho(22:4w6/14:1w5)	Phosphatidylcholine(22:4/14:1)	C([C@@](COC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h13-16,19-20,22-23,25,27,42H,6-12,17-18,21,24,26,28-41H2,1-5H3/b15-13-,16-14-,20-19-,23-22-,27-25-/t42-/m1/s1		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08624;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H78NO8P
chebi:120333				2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		BCMJULRZXHZHRC-ZMUPPCTCSA-N	C24H31N3O5	InChI=1S/C24H31N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-11,16,18,20,22,28H,12-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18+,20+,22-/m0/s1	441.521	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3OC				lincs	LSM-31776;	;formula	C24H31N3O5
chebi:95908				1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		484.589	C26H36N4O5	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	VPRGHURYTRUSAB-IXFSTUDKSA-N	InChI=1S/C26H36N4O5/c1-16(2)28-26(33)29(5)14-23-17(3)13-30(18(4)15-31)25(32)22-11-20(12-27-24(22)35-23)19-8-7-9-21(10-19)34-6/h7-12,16-18,23,31H,13-15H2,1-6H3,(H,28,33)/t17-,18+,23-/m0/s1				lincs	LSM-7287;	;formula	C26H36N4O5
chebi:123108				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C	InChI=1S/C23H28N2O7S/c1-30-19-6-4-3-5-14(19)12-24-22(27)11-16-10-18-17-9-15(25-33(2,28)29)7-8-20(17)32-23(18)21(13-26)31-16/h3-9,16,18,21,23,25-26H,10-13H2,1-2H3,(H,24,27)/t16-,18+,21+,23-/m0/s1	C23H28N2O7S	476.545	SVPAUNQWUYQQNC-RADBSXNGSA-N		chebi:35358		lincs	LSM-34551;	;formula	C23H28N2O7S
chebi:128243				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CNC	553.738	InChI=1S/C26H39N3O6S2/c1-18-16-29(19(2)17-30)26(31)22-14-21(28-37(32,33)25-9-7-13-36-25)10-11-23(22)35-20(3)8-5-6-12-34-24(18)15-27-4/h7,9-11,13-14,18-20,24,27-28,30H,5-6,8,12,15-17H2,1-4H3/t18-,19+,20-,24+/m0/s1	HTMJKWITGYZJOG-CMCWBKRRSA-N	C26H39N3O6S2		chebi:24995		lincs	LSM-39798;	;formula	C26H39N3O6S2
chebi:91047				phosphatidylinositol 43:6(1-)		PI 43:6	C52H88O13P	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(*)=O)(=O)[O-])O	951.596258	PI(43:6)	phosphatidylinositol(43:6)	phosphatidylinositol 43:6		chebi:57880		formula	C52H88O13P
chebi:111066				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		579.754	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C	InChI=1S/C28H45N5O6S/c1-20-15-33(21(2)18-34)28(35)24-14-23(30(4)5)11-12-25(24)39-22(3)10-8-9-13-38-26(20)16-32(7)40(36,37)27-17-31(6)19-29-27/h11-12,14,17,19-22,26,34H,8-10,13,15-16,18H2,1-7H3/t20-,21-,22-,26+/m0/s1	UJYZNBPSVBHVBP-OYSWMMLKSA-N	C28H45N5O6S		chebi:24995		lincs	LSM-22509;	;formula	C28H45N5O6S
chebi:35993				cepham		QHTOIDKCEPKVCM-ZCFIWIBFSA-N	C6H9NOS	[H][C@@]12CC(=O)N1CCCS2	(6R)-5-thia-1-azabicyclo[4.2.0]octan-8-one	cepham	143.20780	InChI=1S/C6H9NOS/c8-5-4-6-7(5)2-1-3-9-6/h6H,1-4H2/t6-/m1/s1		chebi:35995		reaxys	13265235;	;formula	C6H9NOS
chebi:121554				1-[3-[(2-methoxyphenyl)sulfamoyl]-4-(1-piperidinyl)phenyl]-3-(3-methylphenyl)urea		C26H30N4O4S	494.608	CC1=CC(=CC=C1)NC(=O)NC2=CC(=C(C=C2)N3CCCCC3)S(=O)(=O)NC4=CC=CC=C4OC	RKMJGHRANJOKPQ-UHFFFAOYSA-N	InChI=1S/C26H30N4O4S/c1-19-9-8-10-20(17-19)27-26(31)28-21-13-14-23(30-15-6-3-7-16-30)25(18-21)35(32,33)29-22-11-4-5-12-24(22)34-2/h4-5,8-14,17-18,29H,3,6-7,15-16H2,1-2H3,(H2,27,28,31)				lincs	LSM-32997;	;formula	C26H30N4O4S
chebi:111522				valienone 7-phosphate(2-)		valienone 7-phosphate	[C@H]1(C(=CC([C@@H]([C@H]1O)O)=O)COP([O-])(=O)[O-])O	InChI=1S/C7H11O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h1,5-7,9-11H,2H2,(H2,12,13,14)/p-2/t5-,6+,7+/m1/s1	C7H9O8P	OIBXQBFLSXHTEZ-VQVTYTSYSA-L	[(4R,5S,6R)-4,5,6-trihydroxy-3-oxocyclohex-1-en-1-yl]methyl phosphate	252.116				pmid	17335096;	;formula	C7H9O8P;	;metacyc	CPD-9667
chebi:81899				Bensulide		RRNIZKPFKNDSRS-UHFFFAOYSA-N	C14H24NO4PS3	CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1	397.51300	InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3				cas	741-58-2;	;kegg	C18703;	;formula	C14H24NO4PS3
chebi:90977				LOSGM1		[C@H]1(OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](O[C@@H]1CO[C@@]2(C[C@H]([C@H]([C@](O2)([C@@H](CO)O)[H])O[C@@H]3[C@H]([C@H]([C@@H]([C@](O3)([C@H](COP(O)(O)=O)O)[H])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@](O5)([C@@H](CO)O)[H])O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)NC(=O)C)O[C@@]9(C[C@@H]([C@H]([C@@](O9)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O)O)O)O)C(O)=O)OC[C@@H]%10[C@H]([C@@H]([C@H]([C@H](O%10)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O	GM1-like lipooligosaccharide	3519.836	JXUMDQHMIMJQEA-QSSCRUQGSA-N	LOS(GM1)	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->3)-D-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-7-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-(hexadecanoyloxy)tetradecanoyl]-4-O-phosphono-2-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]amino}-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose	lipooligosaccharide(GM1)	C157H283N4O75P3	InChI=1S/C157H283N4O75P3/c1-9-15-21-27-33-39-41-42-44-50-56-62-68-74-112(182)215-96(72-66-60-54-48-38-32-26-20-14-6)78-114(184)223-141-118(161-110(180)77-95(71-65-59-53-47-37-31-25-19-13-5)214-111(181)73-67-61-55-49-43-40-34-28-22-16-10-2)146(211-89-107-123(189)138(222-113(183)76-94(172)70-64-58-52-46-36-30-24-18-12-4)117(148(220-107)236-239(208,209)210)160-109(179)75-93(171)69-63-57-51-45-35-29-23-17-11-3)221-108(137(141)235-238(205,206)207)90-212-156(154(198)199)80-98(174)133(135(232-156)101(177)83-164)225-153-130(196)143(145(134(226-153)102(178)88-213-237(202,203)204)231-150-127(193)125(191)121(187)104(85-166)218-150)230-152-129(195)142(128(194)132(224-152)100(176)82-163)229-151-131(197)144(234-157(155(200)201)79-97(173)115(158-91(7)169)140(233-157)119(185)99(175)81-162)136(106(87-168)219-151)227-147-116(159-92(8)170)139(122(188)105(86-167)216-147)228-149-126(192)124(190)120(186)103(84-165)217-149/h93-108,115-153,162-168,171-178,185-197H,9-90H2,1-8H3,(H,158,169)(H,159,170)(H,160,179)(H,161,180)(H,198,199)(H,200,201)(H2,202,203,204)(H2,205,206,207)(H2,208,209,210)/t93-,94-,95-,96-,97+,98-,99-,100-,101-,102+,103-,104-,105-,106-,107-,108-,115-,116-,117-,118-,119-,120+,121-,122+,123-,124+,125+,126-,127-,128-,129+,130+,131-,132-,133-,134-,135-,136+,137-,138-,139-,140-,141-,142+,143-,144-,145-,146-,147+,148-,149+,150+,151+,152-,153+,156-,157+/m1/s1				pmid	26405107;	;formula	C157H283N4O75P3
chebi:106653				N-[(4S,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C23H38N4O6S	InChI=1S/C23H38N4O6S/c1-8-34(30,31)24-18-9-10-20-19(11-18)23(29)26(6)13-21(32-7)16(2)12-27(17(3)15-33-20)22(28)14-25(4)5/h9-11,16-17,21,24H,8,12-15H2,1-7H3/t16-,17-,21-/m0/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)CN(C)C)C	DYVIHJNOYXUPHK-FIKGOQFSSA-N	498.638		chebi:24995		lincs	LSM-18011;	;formula	C23H38N4O6S
chebi:88064				(24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA		InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/b27-9+/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1	SEBZZAWTQNNGPK-RDYMGNODSA-N	C48H78N7O19P3S	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)/C(/C)=C/CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	(24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-coenzyme A	1182.158		chebi:52135		pmid	11146090;	;formula	C48H78N7O19P3S
chebi:100232				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		InChI=1S/C30H30F3N3O6/c1-40-24-5-3-2-4-17(24)15-34-27(38)14-21-13-23-22-12-20(10-11-25(22)42-28(23)26(16-37)41-21)36-29(39)35-19-8-6-18(7-9-19)30(31,32)33/h2-12,21,23,26,28,37H,13-16H2,1H3,(H,34,38)(H2,35,36,39)/t21-,23+,26-,28-/m1/s1	COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F	SYQUHMCSVCULSJ-PKZARACNSA-N	585.572	C30H30F3N3O6				lincs	LSM-11609;	;formula	C30H30F3N3O6
chebi:88937				2-Amino-4-hydroxy-6-pteridinecarboxylic acid		QABAUCFGPWONOG-UHFFFAOYSA-N	2-Amino-1,4-dihydro-4-oxo-6-Pteridinecarboxylic acid	2-Amino-4(3H)-pteridinone-6-carboxylic acid	Pterin-6-carboxylic acid	2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid	2-Amino-1,4-dihydro-4-oxo-6-pteridinecarboxylic acid	207.147	N=1C=C(N=C2C1N=C(NC2=O)N)C(O)=O	Ranachrome 5	2-Amino-4-hydroxypteridine-6-carboxylicacid	2-Amino-4-oxo-3,4-dihydro-6-pteridinecarboxylic acid	2-Amino-1,4-dihydro-4-oxopteridine-6-carboxylic acid	C7H5N5O3	InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H,(H,14,15)(H3,8,9,11,12,13)	HHS	Pterine-6-carboxylic acid	2-Amino-4-hydroxypteridine-6-carboxylic acid				cas	948-60-7;	;hmdb	HMDB33136;	;pmid	24023812;	;formula	C7H5N5O3
chebi:79492				3-(2,4-Cyclopentadien-1-ylidene)pregn-4-en-20-one		InChI=1S/C26H34O/c1-17(27)22-10-11-23-21-9-8-20-16-19(18-6-4-5-7-18)12-14-25(20,2)24(21)13-15-26(22,23)3/h4-7,16,21-24H,8-15H2,1-3H3/t21-,22+,23-,24-,25-,26+/m0/s1	C26H34O	GNDKEWBKRBOJSG-FBQZJRKBSA-N	CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(CC[C@]4(C)[C@H]3CC[C@]12C)=C1C=CC=C1	362.54760				kegg	C14968;	;formula	C26H34O
chebi:50443				N-(3-carboxypropanoyl)-N-hydroxycadaverine		InChI=1S/C9H18N2O4/c10-6-2-1-3-7-11(15)8(12)4-5-9(13)14/h15H,1-7,10H2,(H,13,14)	C9H18N2O4	218.25030	N-hydroxy-N-succinylcadaverine	4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoic acid	VUXMGAKZQBQIAH-UHFFFAOYSA-N	HSC	NCCCCCN(O)C(=O)CCC(O)=O				beilstein	5865747;	;formula	C9H18N2O4
chebi:90276				8-deoxylactucin 15-oxalate		C17H16O7	ZQSFAFPMECAWPM-BPNCWPANSA-N	{[(3aS,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-9-yl]methoxy}(oxo)acetic acid	InChI=1S/C17H16O7/c1-7-3-4-10-8(2)16(21)24-14(10)13-9(5-11(18)12(7)13)6-23-17(22)15(19)20/h5,10,13-14H,2-4,6H2,1H3,(H,19,20)/t10-,13-,14-/m0/s1	O(CC1=CC(=O)C2=C(C)CC[C@]3(C(=C)C(=O)O[C@@]3([C@@]12[H])[H])[H])C(C(=O)O)=O	15-oxalyl-8-deoxylactucin	332.305		chebi:37667	chebi:51689	chebi:35871	chebi:36130		formula	C17H16O7
chebi:108194				cyclobutyl-[5-[(2-ethyl-1-piperidinyl)sulfonyl]-2,3-dihydroindol-1-yl]methanone		CCC1CCCCN1S(=O)(=O)C2=CC3=C(C=C2)N(CC3)C(=O)C4CCC4	InChI=1S/C20H28N2O3S/c1-2-17-8-3-4-12-22(17)26(24,25)18-9-10-19-16(14-18)11-13-21(19)20(23)15-6-5-7-15/h9-10,14-15,17H,2-8,11-13H2,1H3	C20H28N2O3S	OFSUPMNXHDGMAU-UHFFFAOYSA-N	376.515				lincs	LSM-19571;	;formula	C20H28N2O3S
chebi:50193				quinone imine		quinoneimine	quinoneimines	quinone imines		chebi:24783		
chebi:66332				dihydroxanthohumol		COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CCc1ccc(O)cc1	4,2',4'-trihydroxy-6'-methoxy-3'-prenyldihydrochalcone	InChI=1S/C21H24O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-6,8-9,12,22,24-25H,7,10-11H2,1-3H3	alpha,beta-dihydroxanthohumol	356.41230	SVTCZHIDEDUTBH-UHFFFAOYSA-N	1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)propan-1-one	C21H24O5		chebi:71230	chebi:35618		pmid	15679315;	;hmdb	HMDB35440;	;reaxys	3446881;	;formula	C21H24O5;	;lipid_maps_instance	LMPK12120536
chebi:83836				UDP-beta-L-rhamnose(2-)		C15H22N2O16P2	DRDCJEIZVLVWNC-SLBWPEPYSA-L	UDP-beta-L-rhamnose	InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+,14+/m0/s1	548.28760	C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O		chebi:58153		formula	C15H22N2O16P2
chebi:132924				sulfoglycolithocholate anion		sulfoglycolithocholate	glycolithocholate sulfate				formula	
chebi:66121				jerantinine C		C22H24N2O5	[H][C@@]12N3CC[C@]11C(Nc4cc(OC)c(O)cc14)=C(C[C@]2(CC)C=CC3=O)C(=O)OC	396.43640	AMYRFECRZHSHRT-FKBYEOEOSA-N	methyl (5alpha,12beta,19alpha)-15-hydroxy-16-methoxy-8-oxo-2,3,6,7-tetradehydroaspidospermidine-3-carboxylate	InChI=1S/C22H24N2O5/c1-4-21-6-5-17(26)24-8-7-22(20(21)24)13-9-15(25)16(28-2)10-14(13)23-18(22)12(11-21)19(27)29-3/h5-6,9-10,20,23,25H,4,7-8,11H2,1-3H3/t20-,21-,22-/m0/s1		chebi:35618	chebi:38481	chebi:25248	chebi:24995		pmid	18778099;	;formula	C22H24N2O5;	;reaxys	19172520
chebi:118759				N-[(2R,3S,6S)-6-[2-(4-cyclopropyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzenesulfonamide		DBHQDXKAYSPQOJ-IEZWGBDMSA-N	C1C[C@@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3CC3)CO)NS(=O)(=O)C4=CC=C(C=C4)F	InChI=1S/C19H25FN4O4S/c20-14-3-6-16(7-4-14)29(26,27)22-17-8-5-15(28-19(17)12-25)9-10-24-11-18(21-23-24)13-1-2-13/h3-4,6-7,11,13,15,17,19,22,25H,1-2,5,8-10,12H2/t15-,17-,19-/m0/s1	424.491	C19H25FN4O4S				lincs	LSM-30208;	;formula	C19H25FN4O4S
chebi:36049				sodium arsanilate		Arsamin	239.03609	arsanilic acid sodium salt	monosodium (4-aminophenyl)arsonate	sodium hydrogen 4-aminophenylarsonate	C6H7AsNNaO3	(4-aminophenyl)arsonic acid sodium salt	sodium p-aminophenylarsonate	InChI=1S/C6H8AsNO3.Na/c8-6-3-1-5(2-4-6)7(9,10)11;/h1-4H,8H2,(H2,9,10,11);/q;+1/p-1	Atoxyl	sodium aminarsonate	OUFRIWNNMFWZTM-UHFFFAOYSA-M	[Na+].Nc1ccc(cc1)[As](O)([O-])=O	sodium anilarsonate	sodium hydrogen (4-aminophenyl)arsonate				beilstein	5789398;	;cas	127-85-5;	;formula	C6H7AsNNaO3
chebi:131526				potassium carbonate		InChI=1S/CH2O3.2K/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2	BWHMMNNQKKPAPP-UHFFFAOYSA-L	K2CO3	Kaliumcarbonat	Carbonate of potash	[O-]C([O-])=O.[K+].[K+]	CK2O3	138.206	Carbonic acid, dipotassium salt	Potassium carbonate, anhydrous	dipotassium carbonate				wikipedia	Potassium_carbonate;	;kegg	D02038;	;formula	CK2O3;	;cas	584-08-7;	;pmid	26638140	26848047	26656574	26810599;	;reaxys	4267587
chebi:96120				1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		InChI=1S/C24H36N6O5/c1-17-13-29(18(2)15-31)23(32)9-6-10-30-20(12-25-27-30)16-35-22(17)14-28(3)24(33)26-19-7-5-8-21(11-19)34-4/h5,7-8,11-12,17-18,22,31H,6,9-10,13-16H2,1-4H3,(H,26,33)/t17-,18+,22-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC)[C@@H](C)CO	488.581	CFCAPIQLQJKCRL-KGVIQGDOSA-N	C24H36N6O5		chebi:24995		lincs	LSM-7499;	;formula	C24H36N6O5
chebi:127896				N-[[(2R,3S)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO	InChI=1S/C28H34FN3O4/c1-18-15-32(19(2)17-33)28(35)24-13-22(20-8-5-4-6-9-20)14-30-26(24)36-25(18)16-31(3)27(34)21-10-7-11-23(29)12-21/h7-8,10-14,18-19,25,33H,4-6,9,15-17H2,1-3H3/t18-,19-,25-/m0/s1	YQGAKIQJRGADCP-MHPIHPPYSA-N	495.587	C28H34FN3O4				lincs	LSM-39452;	;formula	C28H34FN3O4
chebi:105795				N-(4-chlorophenyl)carbamic acid [1-(4-chlorophenyl)-4-triazolyl]methyl ester		C16H12Cl2N4O2	C1=CC(=CC=C1NC(=O)OCC2=CN(N=N2)C3=CC=C(C=C3)Cl)Cl	InChI=1S/C16H12Cl2N4O2/c17-11-1-5-13(6-2-11)19-16(23)24-10-14-9-22(21-20-14)15-7-3-12(18)4-8-15/h1-9H,10H2,(H,19,23)	363.199	QAAYVSWZIXUNMU-UHFFFAOYSA-N		chebi:23003		lincs	LSM-17157;	;formula	C16H12Cl2N4O2
chebi:86439				1-octadecyl-2-[(11Z,14Z)-eicosadienoyl]-sn-glycero-3-phosphocholine		CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\\C=C/C\\C=C/CCCCC	PC(O-18:0/20:2(11Z,14Z))	ZPMPMVZOAKWOIA-QJXAMRCTSA-N	InChI=1S/C46H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,45H,6-13,15,17-19,21,23-44H2,1-5H3/b16-14-,22-20-/t45-/m1/s1	800.18310	(2R)-2-{[(11Z,14Z)-icosa-11,14-dienoyl]oxy}-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	C46H90NO7P		chebi:36702	chebi:67069		formula	C46H90NO7P;	;lipid_maps_instance	LMGP01020210
chebi:69107				withalongolide B		C28H38O6	InChI=1S/C28H38O6/c1-14-11-21(33-25(32)15(14)2)16(3)18-5-6-19-17-12-24-28(34-24)23(31)8-7-22(30)27(28,13-29)20(17)9-10-26(18,19)4/h7-8,16-21,23-24,29,31H,5-6,9-13H2,1-4H3/t16-,17-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1	OZBFGYQTKGOIKC-NSYRIIBJSA-N	(4beta,5beta,6beta,22R)-4,19-dihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione	470.59770	C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(CO)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(C)C(=O)O1		chebi:15734	chebi:35681	chebi:32955	chebi:74716	chebi:18946	chebi:51689		reaxys	22217707;	;formula	C28H38O6;	;pmid	22098611
chebi:45744				N-acetyl-beta-neuraminic acid		5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid	[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO	InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1	beta-Neu5Ac	309.26990	5-N-ACETYL-BETA-D-NEURAMINIC ACID	SQVRNKJHWKZAKO-PFQGKNLYSA-N	C11H19NO9		chebi:17012		beilstein	8134650;	;pdbechem	SLB;	;pmid	27373998	6301475	10768179	19443021	25568069;	;formula	C11H19NO9;	;reaxys	8134650
chebi:126608				[(1S)-1'-ethylsulfonyl-2-[(2-fluorophenyl)methyl]-7-methoxy-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		C24H28FN3O4S	473.562	CCS(=O)(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=CC=C5F	InChI=1S/C24H28FN3O4S/c1-3-33(30,31)28-14-24(15-28)13-27(11-16-6-4-5-7-19(16)25)21(12-29)23-22(24)18-9-8-17(32-2)10-20(18)26-23/h4-10,21,26,29H,3,11-15H2,1-2H3/t21-/m1/s1	HAGSOQVDWJKDRG-OAQYLSRUSA-N				lincs	LSM-38171;	;formula	C24H28FN3O4S
chebi:116142				5-oxo-2-pyrrolidinecarboxylic acid [2-[3-(4-methoxyphenyl)-5-(2-naphthalenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] ester		C27H25N3O5	471.506	InChI=1S/C27H25N3O5/c1-34-21-10-8-18(9-11-21)24-15-23(20-7-6-17-4-2-3-5-19(17)14-20)29-30(24)26(32)16-35-27(33)22-12-13-25(31)28-22/h2-11,14,22,24H,12-13,15-16H2,1H3,(H,28,31)	XOUYFUQKZSEUQZ-UHFFFAOYSA-N	COC1=CC=C(C=C1)C2CC(=NN2C(=O)COC(=O)C3CCC(=O)N3)C4=CC5=CC=CC=C5C=C4		chebi:23643		lincs	LSM-27598;	;formula	C27H25N3O5
chebi:67598				20(29)-lupene-1beta,3alpha-diol		SWEUJTWPRYKNNX-DZEONHSJSA-N	lup-20(29)-ene-1beta,3alpha-diol	C30H50O2	CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](O)C[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12	442.71680	glochidiol	InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23+,24+,25+,27+,28+,29+,30-/m0/s1				pmid	21428418;	;formula	C30H50O2;	;reaxys	6575511
chebi:5009				fenoxycarb		N-(2-(p-phenoxyphenoxy)ethyl)carbamic acid	301.33710	C17H19NO4	InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)	ethyl [2-(4-phenoxyphenoxy)ethyl]carbamate	HJUFTIJOISQSKQ-UHFFFAOYSA-N	O-ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate	Fenoxycarb	(2-(4-phenoxyphenoxy)ethyl)carbamic acid ethyl ester	ethyl (2-(p-phenoxyphenoxy)ethyl)carbamate	Insegar	CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1		chebi:23003	chebi:35618		wikipedia	Fenoxycarb;	;cas	79127-80-3	72490-01-8;	;kegg	C11078;	;formula	C17H19NO4;	;pesticides	fenoxycarb;	;beilstein	6932817;	;patent	US4215135	CN103651557;	;pmid	2098484	19898762	2904969;	;reaxys	6932817
chebi:24966		chebi:60796		keto-D-gluconate		dehydro-D-gluconate	dehydro-D-gluconates		chebi:60978		
chebi:43737				3,4,5-trihydroxypiperidin-2-one oxime		InChI=1S/C5H10N2O4/c8-2-1-6-5(7-11)4(10)3(2)9/h2-4,8-11H,1H2,(H,6,7)/t2-,3+,4-/m1/s1	[H]O\\N=C1/N([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]	JDBSITHMKSTORG-FLRLBIABSA-N	162.14398	C5H10N2O4	(2Z,3S,4S,5R)-3,4,5-trihydroxypiperidin-2-one oxime		chebi:24983		pdbechem	LOX;	;formula	C5H10N2O4
chebi:67610				chaetoviridin A		CC[C@H](C)\\C=C\\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@@H](C)O)=C3C2=CO1	(6aS)-5-chloro-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6H-furo[2,3-h]isochromene-6,8(6aH)-dione	InChI=1S/C23H25ClO6/c1-6-11(2)7-8-14-9-15-16(10-29-14)18-17(20(26)12(3)13(4)25)22(28)30-23(18,5)21(27)19(15)24/h7-13,25H,6H2,1-5H3/b8-7+/t11-,12-,13+,23-/m0/s1	432.89400	HWSQVPGTQUYLEQ-CCBHEJLASA-N	C23H25ClO6		chebi:37581	chebi:35681	chebi:55380	chebi:51689		cas	128252-98-2;	;chemspider	4953135;	;pmid	21548578	16209910;	;formula	C23H25ClO6;	;reaxys	3634068
chebi:109775				1-butyl-2,4-dioxo-7-thiophen-2-yl-5-pyrido[2,3-d]pyrimidinecarboxylic acid ethyl ester		373.428	YBKQPUJZLKPUBQ-UHFFFAOYSA-N	CCCCN1C2=C(C(=CC(=N2)C3=CC=CS3)C(=O)OCC)C(=O)NC1=O	InChI=1S/C18H19N3O4S/c1-3-5-8-21-15-14(16(22)20-18(21)24)11(17(23)25-4-2)10-12(19-15)13-7-6-9-26-13/h6-7,9-10H,3-5,8H2,1-2H3,(H,20,22,24)	C18H19N3O4S				lincs	LSM-21203;	;formula	C18H19N3O4S
chebi:121698				(2R)-3-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]amino]-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]-1-propanol		CNC[C@H](CC1CCCCC1)NC[C@H](CO)NCCC2=CC(=CC=C2)C(F)(F)F	InChI=1S/C22H36F3N3O/c1-26-14-20(13-17-6-3-2-4-7-17)28-15-21(16-29)27-11-10-18-8-5-9-19(12-18)22(23,24)25/h5,8-9,12,17,20-21,26-29H,2-4,6-7,10-11,13-16H2,1H3/t20-,21+/m0/s1	415.537	C22H36F3N3O	QHEJTEZIIWTDPM-LEWJYISDSA-N				lincs	LSM-33141;	;formula	C22H36F3N3O
chebi:76084		chebi:84021		2-linoleoyl-sn-glycero-3-phosphocholine		CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1	2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphocholine	2-linoleoyllysophosphatidylcholine	LPC[0:0/18:2(omega-6)]	C26H50NO7P	(2R)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate	LSUXCWJOIAWGOU-FTJOPAKQSA-N	519.65150		chebi:91302		hmdb	HMDB61700;	;reaxys	6164428;	;formula	C26H50NO7P
chebi:112167				2-[4-(4-chlorophenyl)sulfonyl-1-piperazinyl]-1-ethylbenzimidazole		CCN1C2=CC=CC=C2N=C1N3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)Cl	WAWROLBZXUSKFC-UHFFFAOYSA-N	InChI=1S/C19H21ClN4O2S/c1-2-24-18-6-4-3-5-17(18)21-19(24)22-11-13-23(14-12-22)27(25,26)16-9-7-15(20)8-10-16/h3-10H,2,11-14H2,1H3	404.915	C19H21ClN4O2S				lincs	LSM-23579;	;formula	C19H21ClN4O2S
chebi:33159				pyranthrene		LNKHTYQPVMAJSF-UHFFFAOYSA-N	376.44804	c1ccc2c(c1)cc1ccc3cc4c5ccccc5cc5ccc6cc2c1c3c6c45	C30H16	pyranthrene	InChI=1S/C30H16/c1-3-7-23-17(5-1)13-19-9-11-22-16-26-24-8-4-2-6-18(24)14-20-10-12-21-15-25(23)27(19)29(22)30(21)28(20)26/h1-16H				cas	191-13-9;	;beilstein	1915988;	;formula	C30H16
chebi:31495				Dimefline hydrochloride		C20H21NO3.HCl	InChI=1S/C20H21NO3.ClH/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14;/h5-11H,12H2,1-4H3;1H	Dimefline hydrochloride	359.847	Cl.COc1ccc2c(oc(-c3ccccc3)c(C)c2=O)c1CN(C)C	RCISIXJGNBXXPZ-UHFFFAOYSA-N				cas	2740-04-7;	;kegg	D01288	C12717;	;formula	C20H21NO3.HCl
chebi:94561				LSM-5418		324.374	UKTAZPQNNNJVKR-AKJUYKBHSA-N	C19H20N2O3	C1[C@@H]2CC(C[C@H]3N2CC(=O)C1C3)OC(=O)C4=CNC5=CC=CC=C54	InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14?		chebi:46867		lincs	LSM-5418;	;formula	C19H20N2O3
chebi:115613				4-methoxy-N-(8-methyl-[1,3]dioxolo[4,5-g]quinazolin-6-yl)benzamide		C18H15N3O4	XAESXNPBEDJXJH-UHFFFAOYSA-N	337.330	CC1=NC(=NC2=CC3=C(C=C12)OCO3)NC(=O)C4=CC=C(C=C4)OC	InChI=1S/C18H15N3O4/c1-10-13-7-15-16(25-9-24-15)8-14(13)20-18(19-10)21-17(22)11-3-5-12(23-2)6-4-11/h3-8H,9H2,1-2H3,(H,19,20,21,22)				lincs	LSM-27070;	;formula	C18H15N3O4
chebi:124887				1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		KBZQIAXZFNHUTI-YHGPEZAFSA-N	InChI=1S/C31H42N4O6/c1-20-15-35(21(2)18-36)30(37)24-10-7-11-25(33-31(38)32-23-12-13-26-27(14-23)40-19-39-26)29(24)41-28(20)17-34(3)16-22-8-5-4-6-9-22/h7,10-14,20-22,28,36H,4-6,8-9,15-19H2,1-3H3,(H2,32,33,38)/t20-,21-,28+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CN(C)CC5CCCCC5)[C@@H](C)CO	C31H42N4O6	566.690				lincs	LSM-36329;	;formula	C31H42N4O6
chebi:48993				quinolin-5-ol		Oc1cccc2ncccc12	5-Chinolinol	5-Quinolinol	quinolin-5-ol	GYESAYHWISMZOK-UHFFFAOYSA-N	InChI=1S/C9H7NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H	145.15802	C9H7NO	5-Hydroxyquinoline				cas	578-67-6;	;beilstein	114514;	;formula	C9H7NO
chebi:35673				abietane		abietane	[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@@H](C2)C(C)C	276.49980	InChI=1S/C20H36/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h14-18H,6-13H2,1-5H3/t15-,16-,17-,18-,20+/m0/s1	STIVVCHBLMGYSL-ZYNAIFEFSA-N	C20H36				beilstein	2500550;	;formula	C20H36
chebi:90069				TG(16:1(9Z)/18:2(9Z,12Z)/20:0)[iso6]		TG(16:1w7/18:2w6/20:0)	Tracylglycerol(16:1/18:2/20:0)	TAG(54:3)	O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COC(=O)CCCCCCC/C=C\\CCCCCC	MSQBYCWSXAUJHK-YNTROPROSA-N	TAG(16:1n7/18:2n6/20:0)	TG(54:3)	Triacylglycerol	1-Palmitoleoyl-2-linoleoyl-3-arachidonyl-glycerol	TAG(16:1/18:2/20:0)	TG(16:1n7/18:2n6/20:0)	TAG(16:1w7/18:2w6/20:0)	Tracylglycerol(16:1w7/18:2w6/20:0)	(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl icosanoate	C57H104O6	885.434	Tracylglycerol(54:3)	InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h17,20-21,24,26,29,54H,4-16,18-19,22-23,25,27-28,30-53H2,1-3H3/b20-17-,24-21-,29-26-/t54-/m1/s1	Triglyceride	TG(16:1/18:2/20:0)	Tracylglycerol(16:1n7/18:2n6/20:0)		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05444;	;metacyc	Triacylglycerols;	;formula	C57H104O6;	;pmid	20671299
chebi:100109				N-[(2R,4aR,12aS)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-fluorobenzamide		InChI=1S/C25H28FN3O5/c1-28(2)23(30)13-18-9-10-20-22(34-18)14-33-21-11-8-17(12-19(21)25(32)29(20)3)27-24(31)15-4-6-16(26)7-5-15/h4-8,11-12,18,20,22H,9-10,13-14H2,1-3H3,(H,27,31)/t18-,20-,22-/m1/s1	C25H28FN3O5	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)F)CC(=O)N(C)C	VIDGDBZXEWMIQL-SYYKKAFVSA-N	469.506				lincs	LSM-11488;	;formula	C25H28FN3O5
chebi:132703				strychnine N-oxide		strychnine 19-oxide	strychnine N(6)-oxide	N-oxystrychnine	(1S,11S,18S,20R,21R,22S)-12-oxa-8,17-diazaheptacyclo[15.5.2.0(1,18).0(2,7).0(8,22).0(11,21).0(15,20)]tetracosa-2,4,6,14-tetraen-9-one 17-oxide	350.412	C21H22N2O3	strychnine-N-oxide	C1[C@@]2([N+]3(CC[C@@]42[C@]5(N(C=6C4=CC=CC6)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[O-])[H]	ADTDBAKUQAKBGZ-VXJIXCKJSA-N	genostrychnine	strychnidin-10-one, 19-oxide	InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+,23?/m0/s1				cas	7248-28-4;	;reaxys	57208;	;pmid	8103941	19235686	12560037	2867877	26625339	13970484	26578094	22417832	25443369	5764883	7912074	27125604;	;formula	C21H22N2O3;	;pubchem	73393
chebi:69098				licocoumarone		2-(2',4'-dihydroxyphenyl)-6-hydroxy-5-isopentenyl-4-methoxybenzofuran	C20H20O5	COc1c(CC=C(C)C)c(O)cc2oc(cc12)-c1ccc(O)cc1O	CNPMAFLUEHEXRE-UHFFFAOYSA-N	InChI=1S/C20H20O5/c1-11(2)4-6-14-17(23)10-19-15(20(14)24-3)9-18(25-19)13-7-5-12(21)8-16(13)22/h4-5,7-10,21-23H,6H2,1-3H3	340.36980	4-[6-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol		chebi:35618		reaxys	4821696;	;hmdb	HMDB38755;	;pmid	1941536	10993226	2632045	20724155	1913999	12392103	22074222;	;formula	C20H20O5;	;lipid_maps_instance	LMPK12160045
chebi:36773				camphor		2-keto-1,7,7-trimethylnorcamphane	152.23340	Formosa camphor	2-bornanone	CC1(C)C2CCC1(C)C(=O)C2	Camphor	Kampfer	1,7,7-trimethylbicyclo[2.2.1]heptan-2-one	gum camphor	spirit of camphor	InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3	laurel camphor	C10H16O	camphor	2-camphanone	Japan camphor	DSSYKIVIOFKYAU-UHFFFAOYSA-N	bornan-2-one	root bark oil		chebi:23446		wikipedia	Camphor;	;kegg	C18369	C00809	D00098;	;formula	C10H16O;	;lipid_maps_instance	LMPR0102120001;	;cas	464-48-2	76-22-2;	;metacyc	Camphor;	;knapsack	C00000135;	;reaxys	3196099;	;beilstein	3196099	6475830	1907611;	;gmelin	83275;	;drugbank	DB01744;	;pmid	21777420	21620923	17488023	19384733	21562741	21906366	20950270
chebi:80808				Cnidilide		194.27010	C12H18O2	CCCC[C@@H]1OC(=O)[C@@H]2C=CCC[C@H]12	InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,9-11H,2-4,6,8H2,1H3/t9-,10+,11-/m0/s1	UXDIXFDKSPCUIX-AXFHLTTASA-N				cas	3674-03-1;	;kegg	C16937;	;formula	C12H18O2
chebi:114065				(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		KUOLKNDJLDMVPT-STXHMFSFSA-N	InChI=1S/C22H29N3O4/c1-14-12-25(15(2)13-26)22(27)19-9-17(16-5-7-18(28-4)8-6-16)10-24-21(19)29-20(14)11-23-3/h5-10,14-15,20,23,26H,11-13H2,1-4H3/t14-,15-,20-/m1/s1	C22H29N3O4	399.484	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@@H]1CNC)[C@H](C)CO				lincs	LSM-25497;	;formula	C22H29N3O4
chebi:47050				[(2S,2'S)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][N,N-dimethyl-3-(\{11-[(4aS)-1,2,4a,10-tetrahydro-1,10-phenanthrolin-4-yl-kappa(2)N(1),N(10)]undecyl\}oxy)anilinato(2-)][(6S)-6-[(2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium		[(2S,2'S)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][N,N-dimethyl-3-({11-[(4aS)-1,2,4a,10-tetrahydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~]undecyl}oxy)anilinato(2-)][(6S)-6-[(2S)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium	903.25778	RUTHENIUM WIRE, 11 CARBON LINKER	InChI=1S/C31H41N3O.C10H18N2.C10H16N2.Ru/c1-34(2)27-16-12-17-28(24-27)35-23-11-9-7-5-3-4-6-8-10-14-25-20-22-33-31-29(25)19-18-26-15-13-21-32-30(26)31;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h12-13,15-21,24,29H,3-11,14,22-23H2,1-2H3;9-10H,1-8H2;1,5,9-10H,2-4,6-8H2;/q3*-2;+6/t29-;9-,10-;9-,10+;/m101./s1	[H]C1=C([H])N2C3=C4N(C([H])([H])C([H])=C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])Oc5c([H])c([H])c([H])c(c5[H])N(C([H])([H])[H])C([H])([H])[H])[C@@]4([H])C([H])=C([H])C3=C1[H])[Ru]2123[N@]4C([H])([H])C([H])([H])C([H])=C([H])[C@]4([H])[C@@]4([H])[N@]1C([H])([H])C([H])([H])C([H])([H])C4([H])[H].[H]C1([H])[N@@]2[C@@]([H])(C([H])([H])C([H])([H])C1([H])[H])[C@@]1([H])[N@]3C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	SFKGVLGUYUYVDK-PRXDAEAJSA-N	C51H75N7ORu				pdbechem	11R;	;formula	C51H75N7ORu
chebi:115715				1-(3-amino-7-methoxy-1-pyrazolo[3,4-b]quinolinyl)-2-(4-chlorophenyl)ethanone		C19H15ClN4O2	COC1=CC2=NC3=C(C=C2C=C1)C(=NN3C(=O)CC4=CC=C(C=C4)Cl)N	InChI=1S/C19H15ClN4O2/c1-26-14-7-4-12-9-15-18(21)23-24(19(15)22-16(12)10-14)17(25)8-11-2-5-13(20)6-3-11/h2-7,9-10H,8H2,1H3,(H2,21,23)	GOXQIHPDRMZTOY-UHFFFAOYSA-N	366.802				lincs	LSM-27172;	;formula	C19H15ClN4O2
chebi:84572				27-O-demethylrifamycin SV(1-)		(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-6,9,17,19,23-pentahydroxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-5-olate	C[C@H]1\\C=C\\C=C(C)/C(=O)Nc2cc(O)c3c4C(=O)[C@](C)(Oc4c(C)c([O-])c3c2O)O\\C=C\\[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O	682.73460	InChI=1S/C36H45NO12/c1-15-10-9-11-16(2)35(46)37-22-14-24(40)25-26(31(22)44)30(43)20(6)33-27(25)34(45)36(8,49-33)47-13-12-23(39)17(3)32(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-15,17-19,23,28-29,32,39-44H,1-8H3,(H,37,46)/p-1/b10-9+,13-12+,16-11-/t15-,17+,18+,19+,23-,28-,29+,32+,36-/m0/s1	27-O-demethylrifamycin SV	OBIXNJCNRZELPA-FFICIXETSA-M	C36H44NO12				metacyc	CPD-10237;	;formula	C36H44NO12;	;pmid	12623077
chebi:64090				tert-butyl hydroperoxide		Hydroperoxyde de butyle tertiaire	Tertiary-butyl hydroperoxide	90.12100	t-butyl hydroperoxide	CC(C)(C)OO	InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3	Dimethylethyl hydroperoxide	2-Hydroperoxy-2-methylpropane	TBHP	C4H10O2	tert-Butylhydroperoxide	tert-butyl hydroperoxide	t-Butylhydroperoxide	CIHOLLKRGTVIJN-UHFFFAOYSA-N	1,1-Dimethylethyl hydroperoxide		chebi:61050		wikipedia	Tert-Butyl_hydroperoxide;	;beilstein	1098280;	;formula	C4H10O2;	;cas	75-91-2;	;pmid	21418283	22369679	22039964	22326806	22337620	22037478;	;reaxys	1098280
chebi:79097				1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine		C43H74NO8P	764.02330	InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t41-/m1/s1	1-Hexadecanoyl-2-docosahexanoyl-sn-glycero-3-phosphoethanolamine	1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine	(19R)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda(5)-phosphapentacosan-19-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	PE(16:0/22:6w3)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	GPEtn(16:0/22:6n3)	Phosphatidylethanolamine(16:0/22:6w3)	1-Palmitoyl-2-docosahexanoyl-sn-glycero-3-phosphoethanolamine	Phophatidylethanolamine(38:6)	PE(16:0/22:6n3)	PE(16:0/22:6)	Phosphatidylethanolamine(16:0/22:6n3)	1-palmitoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine	PE(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	PE(38:6)	GPEtn(16:0/22:6w3)	GPEtn(38:6)	Phosphatidylethanolamine(16:0/22:6)	MPWUZHVZZKSTPV-MADBQMNMSA-N	GPEtn(16:0/22:6)		chebi:64674		cas	1042142-84-6;	;hmdb	HMDB08946;	;reaxys	7789266;	;formula	C43H74NO8P;	;lipid_maps_instance	LMGP02010095
chebi:128817				(2R,3R)-8-(1-cyclohexenyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		481.603	InChI=1S/C28H36FN3O3/c1-19-15-32(20(2)18-33)28(34)25-13-23(22-9-5-4-6-10-22)14-30-27(25)35-26(19)17-31(3)16-21-8-7-11-24(29)12-21/h7-9,11-14,19-20,26,33H,4-6,10,15-18H2,1-3H3/t19-,20-,26+/m1/s1	C28H36FN3O3	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC(=CC=C4)F)[C@H](C)CO	AVFCLOVKAROERI-KYTVRQNUSA-N				lincs	LSM-40369;	;formula	C28H36FN3O3
chebi:92774				1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methoxyphenyl)sulfonylpiperazine		C19H22N2O7S2	454.520	InChI=1S/C19H22N2O7S2/c1-26-15-2-4-16(5-3-15)29(22,23)20-8-10-21(11-9-20)30(24,25)17-6-7-18-19(14-17)28-13-12-27-18/h2-7,14H,8-13H2,1H3	HMGDKYUJSFVHIY-UHFFFAOYSA-N	COC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCO4		chebi:35358		lincs	LSM-2975;	;formula	C19H22N2O7S2
chebi:128559				(6R,7S,8S)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		410.507	COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4CCCCC4	KDYLLPKCSGYBGM-XJUOHMSHSA-N	C24H30N2O4	InChI=1S/C24H30N2O4/c1-30-13-5-6-17-9-11-18(12-10-17)23-20-14-25(15-22(28)26(20)21(23)16-27)24(29)19-7-3-2-4-8-19/h9-12,19-21,23,27H,2-4,7-8,13-16H2,1H3/t20-,21+,23-/m0/s1				lincs	LSM-40113;	;formula	C24H30N2O4
chebi:112330				2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-thieno[3,2-d]pyrimidinyl]thio]-N-(5-methyl-3-isoxazolyl)acetamide		486.567	InChI=1S/C22H22N4O5S2/c1-13-10-18(25-31-13)24-19(27)12-33-22-23-15-7-9-32-20(15)21(28)26(22)8-6-14-4-5-16(29-2)17(11-14)30-3/h4-5,7,9-11H,6,8,12H2,1-3H3,(H,24,25,27)	MZIAIURGYCSNAG-UHFFFAOYSA-N	CC1=CC(=NO1)NC(=O)CSC2=NC3=C(C(=O)N2CCC4=CC(=C(C=C4)OC)OC)SC=C3	C22H22N4O5S2		chebi:51681		lincs	LSM-23742;	;formula	C22H22N4O5S2
chebi:88910				PC(20:4(8Z,11Z,14Z,17Z)/18:0)		PC aa C38:4	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Lecithin	GPCho(20:4w3/18:0)	(2-{[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,44H,6-7,9,11-13,15,17-19,21,23-24,27-43H2,1-5H3/b10-8-,16-14-,22-20-,26-25-/t44-/m1/s1	GPCho(20:4/18:0)	PC(20:4w3/18:0)	Phosphatidylcholine(38:4)	GPCho(20:4n3/18:0)	PC(20:4n3/18:0)	Phosphatidylcholine(20:4/18:0)	1-Eicsoatetraenoyl-2-stearoyl-sn-glycero-3-phosphocholine	FBCNXALHPSQUQY-WKABSKOFSA-N	1-Eicsoic acid	Phosphatidylcholine(20:4n3/18:0)	810.137	Phosphatidylcholine(20:4w3/18:0)	PC(38:4)	C46H84NO8P	GPCho(38:4)	1-Eicsoate	PC(20:4/18:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08464;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO8P;	;pmid	24023812
chebi:33059				benzene-1,3,5-tricarboxylate(3-)		InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-3	[O-]C(=O)c1cc(cc(c1)C([O-])=O)C([O-])=O	QMKYBPDZANOJGF-UHFFFAOYSA-K	207.11652	C9H3O6	benzene-1,3,5-tricarboxylate		chebi:27092		beilstein	4146066;	;gmelin	330147;	;formula	C9H3O6
chebi:67553				1,7-dihydroxy-4-methoxyxanthone		COc1ccc(O)c2c1oc1ccc(O)cc1c2=O	InChI=1S/C14H10O5/c1-18-11-5-3-9(16)12-13(17)8-6-7(15)2-4-10(8)19-14(11)12/h2-6,15-16H,1H3	YDZGWMWSKOGVLG-UHFFFAOYSA-N	1,7-dihydroxy-4-methoxy-9H-xanthen-9-one	C14H10O5	258.22620		chebi:51149	chebi:35618		pmid	21428375;	;formula	C14H10O5;	;reaxys	5347180
chebi:50637				2-nitronaphthalene		C10H7NO2	173.16812	ZJYJZEAJZXVAMF-UHFFFAOYSA-N	beta-nitronaphthalene	[O-][N+](=O)c1ccc2ccccc2c1	2-nitronaphthalene	InChI=1S/C10H7NO2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H		chebi:50632		beilstein	2046354;	;kegg	C19474;	;formula	C10H7NO2;	;cas	581-89-5;	;pmid	4986249	7026224	13778003;	;reaxys	2046354
chebi:124977				1-[(1R)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-(2-pyridinyl)ethanone		CCS(=O)(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)CC5=CC=CC=N5	484.570	IWRROMMWEPGYPT-FQEVSTJZSA-N	C24H28N4O5S	InChI=1S/C24H28N4O5S/c1-3-34(31,32)27-13-24(14-27)15-28(21(30)10-16-6-4-5-9-25-16)20(12-29)23-22(24)18-8-7-17(33-2)11-19(18)26-23/h4-9,11,20,26,29H,3,10,12-15H2,1-2H3/t20-/m0/s1				lincs	LSM-36437;	;formula	C24H28N4O5S
chebi:50450		chebi:50449	chebi:34098		1-naphthylamine		alpha-aminonaphthalene	1-naphthalamine	alpha-naphthylamine	143.18520	1-aminonaphthalene	naphthalen-1-ylamine	1-naftilamina	InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2	Nc1cccc2ccccc12	1-naphthalenamine	C10H9N	RUFPHBVGCFYCNW-UHFFFAOYSA-N	1-Naphthylamin	naphthalen-1-amine	1-Naphthylamine		chebi:50448		wikipedia	1-Naphthylamine;	;beilstein	386133;	;kegg	C14790;	;gmelin	165496;	;formula	143.18520	C10H9N;	;cas	134-32-7;	;pmid	24735928	23706116;	;reaxys	386133
chebi:30278				phosphane		33.99758	[H]P([H])[H]	Phosphorwasserstoff	phosphorus trihydride	phosphine	phosphane	XYFCBTPGUUZFHI-UHFFFAOYSA-N	H3P	PH3	trihydridophosphorus	InChI=1S/H3P/h1H3	fosfina	[PH3]	fosfano				wikipedia	Phosphane;	;formula	H3P;	;gmelin	287;	;cas	7803-51-2;	;reaxys	3600171;	;pmid	21894233	12694741	11841601
chebi:127764				[(3aR,4S,9bS)-8-(1-cyclohexenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone		CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CCCCC4)C(=O)C5CCC5)CO	380.524	C24H32N2O2	PWCJQSNTMVGNNT-PMOQBDJRSA-N	InChI=1S/C24H32N2O2/c1-25-21-11-10-18(16-6-3-2-4-7-16)14-20(21)23-19(22(25)15-27)12-13-26(23)24(28)17-8-5-9-17/h6,10-11,14,17,19,22-23,27H,2-5,7-9,12-13,15H2,1H3/t19-,22+,23-/m0/s1				lincs	LSM-39321;	;formula	C24H32N2O2
chebi:90042				TG(18:1(9Z)/18:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso3]		TAG(18:1/18:1/20:4)	Tracylglycerol(18:1/18:1/20:4)	Tracylglycerol(18:1n9/18:1n9/20:4n6)	TG(18:1/18:1/20:4)	Tracylglycerol(56:6)	Triacylglycerol	TG(56:6)	C59H102O6	907.440	TG(18:1n9/18:1n9/20:4n6)	Tracylglycerol(18:1w9/18:1w9/20:4w6)	1-Oleoyl-2-oleoyl-3-arachidonoyl-glycerol	TG(18:1w9/18:1w9/20:4w6)	TAG(18:1w9/18:1w9/20:4w6)	TAG(56:6)	CKSBRWXVWDFKJD-ALCWIDLZSA-N	InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16,19,25-28,30-32,34,40,43,56H,4-15,17-18,20-24,29,33,35-39,41-42,44-55H2,1-3H3/b19-16-,28-25-,30-26-,31-27-,34-32-,43-40-/t56-/m1/s1	Triglyceride	O([C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)C(=O)CCCCCCC/C=C\\CCCCCCCC	(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	TAG(18:1n9/18:1n9/20:4n6)		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05456;	;metacyc	Triacylglycerols;	;formula	C59H102O6;	;pmid	20671299
chebi:34934				prometon		Gesafram	Prometon	COc1nc(NC(C)C)nc(NC(C)C)n1	N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diyldiamine	225.29096	Pramitol	2,4-bis(isopropylamino)-6-methoxy-s-triazine	6-methoxy-N,N'-bis(1-methylethyl)-1,3,5-triazine-2,4-diamine	prometone	4,6-bis(isopropylamino)-2-methoxy-s-triazine	2-methoxy-4,6-bis(isopropylamino)-1,3,5-triazine	C10H19N5O	ISEUFVQQFVOBCY-UHFFFAOYSA-N	InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)	methoxypropazine	N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diamine	2,4-Bis(isopropylamino)-6-methoxy-1,3,5-triazine	6-methoxy-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine	2-methoxy-4,6-bis(isopropylamino)-s-triazine		chebi:38177		wikipedia	Prometon;	;beilstein	613574;	;lincs	LSM-4231;	;kegg	C14186;	;gmelin	1044586;	;formula	C10H19N5O;	;pesticides	prometon;	;cas	1610-18-0;	;pmid	19673294	24597577	22720575;	;reaxys	613574
chebi:69997				combretanone C		(23E)-7beta,25-dihydroxy-9beta,19-cyclolanost-23-en-3-one	456.70030	RROWKYAPFZNHKO-FVOKRUCCSA-N	C[C@H](C\\C=C\\C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C	C30H48O3	InChI=1S/C30H48O3/c1-19(9-8-12-25(2,3)33)20-10-13-28(7)24-21(31)17-22-26(4,5)23(32)11-14-29(22)18-30(24,29)16-15-27(20,28)6/h8,12,19-22,24,31,33H,9-11,13-18H2,1-7H3/b12-8+/t19-,20-,21+,22+,24+,27-,28+,29-,30+/m1/s1		chebi:36130		reaxys	21312856;	;formula	C30H48O3;	;pmid	21265555
chebi:90091				N-benzoyl-L-tyrosine		InChI=1S/C16H15NO4/c18-13-8-6-11(7-9-13)10-14(16(20)21)17-15(19)12-4-2-1-3-5-12/h1-9,14,18H,10H2,(H,17,19)(H,20,21)/t14-/m0/s1	285.295	C=1(C[C@@H](C(O)=O)NC(=O)C=2C=CC=CC2)C=CC(O)=CC1	N-benzoyl-L-tyrosine	Bz-L-Tyr-OH	C16H15NO4	Bz-Tyr-OH	KUUUDPTUEOKITK-AWEZNQCLSA-N		chebi:90090	chebi:22702		cas	2566-23-6;	;reaxys	2702099;	;formula	C16H15NO4;	;pmid	13897360
chebi:98789				LSM-10168		C31H38N2O4	InChI=1S/C31H38N2O4/c1-22-17-33(23(2)20-34)31(35)28-15-9-8-14-27(28)26-13-7-5-12-25(26)21-37-30(22)19-32(3)18-24-11-6-10-16-29(24)36-4/h5-16,22-23,30,34H,17-21H2,1-4H3/t22-,23-,30-/m0/s1	502.646	VZCRYBFAFAJOLC-ZRLASMASSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=CC=C4OC)[C@@H](C)CO				lincs	LSM-10168;	;formula	C31H38N2O4
chebi:92278				1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-piperidinol		C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F	MDLAAYDRRZXJIF-UHFFFAOYSA-N	InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2	C28H27ClF5NO	523.966				lincs	LSM-2334;	;formula	C28H27ClF5NO
chebi:28786		chebi:6861	chebi:25856		paraquat dichloride		257.15900	1,1'-Dimethyl-4,4'-dipyridylium dichloride	Methyl viologen dichloride	1,1'-Dimethyl-4,4'-bipyridinium dichloride	C12H14N2.2Cl	N,N'-Dimethyl-4,4'-bipyridylium dichloride	Paraquat dichloride	FIKAKWIAUPDISJ-UHFFFAOYSA-L	[Cl-].[Cl-].C[n+]1ccc(cc1)-c1cc[n+](C)cc1	Methyl viologen	N,N'-Dimethyl-4,4'-bipyridinium dichloride	4,4'-Dimethyldipyridyl dichloride	InChI=1S/C12H14N2.2ClH/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2	1,1'-dimethyl-[4,4'-bipyridin]-1,1'-diium dichloride				cas	1910-42-5;	;kegg	C00225;	;formula	C12H14N2.2Cl
chebi:104857				N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		C30H45N3O6S	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3	575.762	GPFIDTWNGXWRJK-CAFXQFFASA-N	InChI=1S/C30H45N3O6S/c1-22-19-33(23(2)21-34)30(35)27-18-25(31(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-32(6)40(36,37)26-13-8-7-9-14-26/h7-9,13-16,18,22-24,29,34H,10-12,17,19-21H2,1-6H3/t22-,23+,24+,29-/m1/s1		chebi:24995		lincs	LSM-16220;	;formula	C30H45N3O6S
chebi:86793				lignin cw compound-262		RTUYLVLNFABNBH-UHFFFAOYSA-N	C31H36O13	616.2155912119999	InChI=1S/C31H36O13/c1-16(32)39-14-24-23-10-21(11-27(42-19(4)35)29(43-20(5)36)15-40-17(2)33)12-28(38-7)31(23)44-30(24)22-8-9-25(41-18(3)34)26(13-22)37-6/h8-10,12-13,24,27,29-30H,11,14-15H2,1-7H3	CC(=O)OCC1C=2C=C(CC(C(COC(C)=O)OC(C)=O)OC(C)=O)C=C(C2OC1C=3C=CC(=C(C3)OC)OC(C)=O)OC				formula	C31H36O13
chebi:124067				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C	C31H47N3O6S	589.789	HYZLHQOJAWWHRH-GBRARVNLSA-N	InChI=1S/C31H47N3O6S/c1-22-11-14-27(15-12-22)41(37,38)33(7)20-30-23(2)19-34(24(3)21-35)31(36)28-18-26(32(5)6)13-16-29(28)40-25(4)10-8-9-17-39-30/h11-16,18,23-25,30,35H,8-10,17,19-21H2,1-7H3/t23-,24-,25-,30+/m1/s1		chebi:24995		lincs	LSM-35509;	;formula	C31H47N3O6S
chebi:6846				Methsuximide		C12H13NO2	Methsuximide	Celontin (TN)				cas	77-41-8;	;kegg	D00404;	;formula	C12H13NO2
chebi:71729				phosphatidylethanolamine 36:3 zwitterion		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	PE(36:3)	C41H76NO8P	PE 36:3	phosphatidylethanolamine(36:3)		chebi:64612		formula	C41H76NO8P
chebi:117171				N-(2-bromo-4-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)thio]acetamide		C13H14BrN5O3S	400.252	InChI=1S/C13H14BrN5O3S/c1-7(2)12-16-13(18-17-12)23-6-11(20)15-10-4-3-8(19(21)22)5-9(10)14/h3-5,7H,6H2,1-2H3,(H,15,20)(H,16,17,18)	CC(C)C1=NC(=NN1)SCC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Br	XFTQRQAYSLSXPM-UHFFFAOYSA-N				lincs	LSM-28620;	;formula	C13H14BrN5O3S
chebi:5181				fucoidan		Sulfated fucans	Fucan sulfate	Laminaria japonica extract	Fucoidin		chebi:37944		wikipedia	Fucoidan;	;kegg	C08253;	;formula	;	;cas	9072-19-9;	;reaxys	8189694;	;metacyc	Fucoidans;	;pmid	25572360	25766803	25453283	25692870	25690093	25546518	25605994	25693733	25445688	25439948	25451746	25706632	25606812	25141794	25407449	25672488
chebi:126872				(6R,7S,8S)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		COCC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=CC=C4F	ZZVYHDNDRLPCJL-JQVVWYNYSA-N	398.428	C22H23FN2O4	InChI=1S/C22H23FN2O4/c1-29-13-21(28)24-10-18-22(19(12-26)25(18)20(27)11-24)15-8-6-14(7-9-15)16-4-2-3-5-17(16)23/h2-9,18-19,22,26H,10-13H2,1H3/t18-,19+,22-/m0/s1				lincs	LSM-38435;	;formula	C22H23FN2O4
chebi:37422				arabinono-1,4-lactone				chebi:22598		formula	
chebi:49509		chebi:32923	chebi:49508		2',6'-dichlorobiphenyl-2,3-diol		InChI=1S/C12H8Cl2O2/c13-8-4-2-5-9(14)11(8)7-3-1-6-10(15)12(7)16/h1-6,15-16H	C12H8Cl2O2	MCZUCSAAGDCHHN-UHFFFAOYSA-N	C=1(C(=CC=CC1Cl)Cl)C=2C(=C(C=CC2)O)O	2',6'-dichloro-[1,1'-biphenyl]-2,3-diol	255.097	2',6'-DICHLORO-BIPHENYL-2,6-DIOL		chebi:23697		drugbank	DB03259;	;pdbechem	BP6;	;formula	C12H8Cl2O2	255.097
chebi:125199				LSM-36666		InChI=1S/C14H26N2O7/c1-23-13(21)7-5-3-2-4-6-12(20)16-15-8-10(18)14(22)11(19)9-17/h8,10-11,14,17-19,22H,2-7,9H2,1H3,(H,16,20)/t10-,11-,14+/m1/s1	COC(=O)CCCCCCC(=O)NN=C[C@H]([C@@H]([C@@H](CO)O)O)O	334.366	IRMBPBQCRYOVLD-GYSYKLTISA-N	C14H26N2O7		chebi:4986		lincs	LSM-36666;	;formula	C14H26N2O7
chebi:88786				DG(14:1(9Z)/18:0/0:0)		PAHKOLCUPPSBEU-ZUMVFQCASA-N	Diacylglycerol	Diacylglycerol(14:1w5/18:0)	Diglyceride	DAG(14:1n5/18:0)	DG(14:1/18:0)	DAG(32:1)	566.897	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])O	DG(14:1w5/18:0)	DG(14:1n5/18:0)	1-Myristoleoyl-2-stearoyl-sn-glycerol	DAG(14:1w5/18:0)	C35H66O5	Diacylglycerol(14:1n5/18:0)	DG(32:1)	Diacylglycerol(32:1)	Diacylglycerol(14:1/18:0)	InChI=1S/C35H66O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h10,12,33,36H,3-9,11,13-32H2,1-2H3/b12-10-/t33-/m0/s1	(2S)-1-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl octadecanoate	DAG(14:1/18:0)		chebi:18035		hmdb	HMDB07042;	;pmid	20671299;	;formula	C35H66O5
chebi:37030				3-oxohexanoate		BDCLDNALSPBWPQ-UHFFFAOYSA-M	CCCC(=O)CC([O-])=O	129.13386	InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1	3-oxohexanoate	C6H9O3	3-Oxohexanoate		chebi:29067		kegg	C02122;	;formula	C6H9O3
chebi:92289				(5E)-5-(1,2-dihydrotetrazol-5-ylidene)quinolin-8-one(5Z)-5-(1,2-dihydrotetrazol-5-ylidene)quinolin-8-one		InChI=1S/C10H7N5O/c16-8-4-3-7(10-12-14-15-13-10)6-2-1-5-11-9(6)8/h1-5H,(H,12,15)(H,13,14)	C1=CC2=C(C(=O)C=CC2=C3NNN=N3)N=C1	C10H7N5O	KMTSQVXXHHTFAC-UHFFFAOYSA-N	213.196				lincs	LSM-2349;	;formula	C10H7N5O
chebi:2327				8-epi-11-Hydroxyiridodial glucoside pentaacetate		C[C@@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)OC=C2COC(C)=O	LMOCIFYNGJTLCQ-BAWPQQCDSA-N	8-epi-11-Hydroxyiridodial glucoside pentaacetate	InChI=1S/C26H36O13/c1-12-7-8-19-18(9-32-13(2)27)10-34-25(21(12)19)39-26-24(37-17(6)31)23(36-16(5)30)22(35-15(4)29)20(38-26)11-33-14(3)28/h10,12,19-26H,7-9,11H2,1-6H3/t12-,19-,20-,21-,22-,23+,24-,25+,26+/m1/s1	556.557	C26H36O13				kegg	C11667;	;formula	C26H36O13
chebi:96381				N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide		539.645	ZKVMCHGVVVSISB-BVFVYWQFSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)C(=O)C4=CN=CC=C4)[C@@H](C)CO	InChI=1S/C28H33N3O6S/c1-19-16-31(20(2)18-32)38(34,35)27-12-11-21(23-9-5-6-10-24(23)36-4)14-25(27)37-26(19)17-30(3)28(33)22-8-7-13-29-15-22/h5-15,19-20,26,32H,16-18H2,1-4H3/t19-,20+,26-/m1/s1	C28H33N3O6S		chebi:25529		lincs	LSM-7760;	;formula	C28H33N3O6S
chebi:120473				N-(4-methyl-2-thiazolyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)thio]acetamide		VRRUXVDRYAOJMV-UHFFFAOYSA-N	InChI=1S/C13H11N5O2S2/c1-8-6-21-12(15-8)16-10(19)7-22-13-18-17-11(20-13)9-2-4-14-5-3-9/h2-6H,7H2,1H3,(H,15,16,19)	333.391	CC1=CSC(=N1)NC(=O)CSC2=NN=C(O2)C3=CC=NC=C3	C13H11N5O2S2				lincs	LSM-31916;	;formula	C13H11N5O2S2
chebi:8647				purpurogallin		Purpurogallin	2,3,4,6-tetrahydroxy-5H-benzocycloheptene-5-one	C11H8O5	2,3,4,6-tetrahydroxybenzocyclohepten-5-one	WDGFFVCWBZVLCE-UHFFFAOYSA-N	purpurogalline	InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)	220.17822	Oc1cc2cccc(O)c(=O)c2c(O)c1O	2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one		chebi:3992		cas	569-77-7;	;lincs	LSM-37040;	;kegg	C09964;	;formula	C11H8O5;	;beilstein	1978265;	;patent	US2770545;	;pmid	9178568	1799443	9568088	8326817	18878807;	;knapsack	C00003013
chebi:106875				N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		589.746	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	SCSZUZCJLHTTSJ-SQVYLTPJSA-N	C30H43N3O7S	InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h6-8,12-15,17,21-23,28,31,34H,9-11,16,18-20H2,1-5H3/t21-,22-,23+,28-/m1/s1		chebi:24995		lincs	LSM-18230;	;formula	C30H43N3O7S
chebi:68100				bonianic acid A, (rel)-		LALJNSPMSICJKG-CDQXLAKPSA-N	rel-3beta-O-acetylcycloart-24-en-28-oic acid	rel-(3beta,9beta)-3-Acetoxy-9,19-cyclolanost-24-en-28-oic acid	[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@@](C)([C@H](CC[C@@]44C[C@@]34CC[C@]12C)OC(C)=O)C(O)=O)[C@H](C)CCC=C(C)C	C32H50O4	InChI=1S/C32H50O4/c1-20(2)9-8-10-21(3)23-13-15-29(6)24-11-12-25-30(7,27(34)35)26(36-22(4)33)14-16-31(25)19-32(24,31)18-17-28(23,29)5/h9,21,23-26H,8,10-19H2,1-7H3,(H,34,35)/t21-,23-,24+,25+,26+,28-,29+,30+,31-,32+/m1/s1	498.73700				pmid	21469696;	;formula	C32H50O4
chebi:127907				[(8S,9R,10R)-9-[4-(4-fluorophenyl)phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C22H27FN2O/c1-24-12-2-3-13-25-20(14-24)22(21(25)15-26)18-6-4-16(5-7-18)17-8-10-19(23)11-9-17/h4-11,20-22,26H,2-3,12-15H2,1H3/t20-,21+,22-/m1/s1	CN1CCCCN2[C@H](C1)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C4=CC=C(C=C4)F	354.462	C22H27FN2O	DFXXWLCMZUFDSQ-BHIFYINESA-N				lincs	LSM-39463;	;formula	C22H27FN2O
chebi:50257				L-allofuranose		InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1	180.15588	AVVWPBAENSWJCB-QRXFDPRISA-N	C6H12O6	L-allofuranose	[H][C@]1(OC(O)[C@@H](O)[C@H]1O)[C@@H](O)CO		chebi:50253		formula	C6H12O6
chebi:2380				acebutolol hydrochloride		Neptal	Prent	N-{3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}butanamide hydrochloride	dl-1-(2-acetyl-4-butyramidophenoxy)-2-hydroxy-3-isopropylaminopropane hydrochloride	InChI=1S/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H	Cl[H].CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O	Acebutolol hydrochloride	(+-)-3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide monohydrochloride	C18H28N2O4.HCl	3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide hydrochloride	KTUFKADDDORSSI-UHFFFAOYSA-N	372.88664	Sectral				beilstein	6080568;	;kegg	C07677	D00597;	;formula	C18H28N2O4.HCl;	;gmelin	2181029;	;cas	34381-68-5;	;drugbank	DB01193
chebi:102332				LSM-13684		InChI=1S/C27H33N3O4/c1-28(2)27(33)24-20(16-31)22-15-30-21(13-12-19(26(30)32)17-8-4-5-9-17)25(24)29(22)14-18-10-6-7-11-23(18)34-3/h6-8,10-13,20,22,24-25,31H,4-5,9,14-16H2,1-3H3/t20-,22-,24+,25+/m0/s1	463.570	CN(C)C(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CCCC4)[C@H]1N2CC5=CC=CC=C5OC)CO	C27H33N3O4	CAYQEZITEZQLOQ-MMTHZHQFSA-N		chebi:46770		lincs	LSM-13684;	;formula	C27H33N3O4
chebi:89872				4-(1-Methylethyl)-1-cyclohexene-4-carboxaldehyde		InChI=1S/C10H16O/c1-9(2)10(8-11)6-4-3-5-7-10/h3-4,8-9H,5-7H2,1-2H3	CC(C)C1(CCC=CC1)C=O	152.234	HSRWOAPOKHRLIT-UHFFFAOYSA-N	1-(propan-2-yl)cyclohex-3-ene-1-carbaldehyde	C10H16O				hmdb	HMDB59761;	;pmid	22284503;	;formula	C10H16O
chebi:133665				N-(2-furoyl)glycinate		N-(furan-2-ylcarbonyl)glycinate	furoylglycinate	KSPQDMRTZZYQLM-UHFFFAOYSA-M	InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)/p-1	168.127	C7H6NO4	[(furan-2-carbonyl)amino]acetate	O1C=CC=C1C(NCC([O-])=O)=O	pyromucurate		chebi:57670	chebi:35757		cas	5657-19-2;	;formula	C7H6NO4
chebi:43208				(2R,3R)-heptane-1,2,3-triol		CCCC[C@@H](O)[C@H](O)CO	InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7-/m1/s1	C7H16O3	HXYCHJFUBNTKQR-RNFRBKRXSA-N	148.20010	HEPTANE-1,2,3-TRIOL	(2R,3R)-heptane-1,2,3-triol		chebi:67095		pdbechem	HTO;	;formula	C7H16O3
chebi:105148				2,6-dichlorobenzoic acid [3-cyano-6-(3-methoxyphenyl)-2-pyridinyl] ester		COC1=CC=CC(=C1)C2=NC(=C(C=C2)C#N)OC(=O)C3=C(C=CC=C3Cl)Cl	CJNXEPPAURGNDB-UHFFFAOYSA-N	399.228	InChI=1S/C20H12Cl2N2O3/c1-26-14-5-2-4-12(10-14)17-9-8-13(11-23)19(24-17)27-20(25)18-15(21)6-3-7-16(18)22/h2-10H,1H3	C20H12Cl2N2O3				lincs	LSM-16511;	;formula	C20H12Cl2N2O3
chebi:59417				P. mirabilis O6 O-specific polysaccharide		Proteus mirabilis O6 O-specific polysaccharide	(->4)-[[alpha-D-GlcA-(1->3)]-alpha-L-FucNAc-(1->3)-beta-D-GlcNAc-(1->)]n	P. mirabilis O6 O-PS repeating unit	(C20H31NO16)n	(->4)-[[alpha-D-GlcpA-(1->3)]-alpha-L-FucpNAc-(1->3)-beta-D-GlcpNAc-(1->)]n				pmid	9525774;	;formula	(C20H31NO16)n
chebi:107088				2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thio]-7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine		InChI=1S/C18H11ClF3N5OS/c1-28-12-4-2-10(3-5-12)14-6-7-23-16-25-17(26-27(14)16)29-15-13(19)8-11(9-24-15)18(20,21)22/h2-9H,1H3	KIMKGQVCXHWZFA-UHFFFAOYSA-N	437.828	C18H11ClF3N5OS	COC1=CC=C(C=C1)C2=CC=NC3=NC(=NN23)SC4=C(C=C(C=N4)C(F)(F)F)Cl				lincs	LSM-18442;	;formula	C18H11ClF3N5OS
chebi:97305				LSM-8684		535.676	InChI=1S/C31H41N3O5/c1-20(2)18-39-31(37)32(5)16-27-21(3)15-34(22(4)17-35)30(36)29-28(24-12-8-7-11-23(24)19-38-27)25-13-9-10-14-26(25)33(29)6/h7-14,20-22,27,35H,15-19H2,1-6H3/t21-,22+,27-/m0/s1	C31H41N3O5	QLIZXZIZGKFZES-XXAUWVGASA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OCC(C)C)C4=CC=CC=C4N2C)[C@H](C)CO		chebi:46867		lincs	LSM-8684;	;formula	C31H41N3O5
chebi:110736				N-[(4R,7S,8R)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F	DXCXCRUBZQZACJ-LNIFMVABSA-N	InChI=1S/C30H34F3N3O5S/c1-19-15-36(16-21-12-23(32)8-10-27(21)33)20(2)18-41-28-11-9-24(14-26(28)30(37)35(3)17-29(19)40-4)34-42(38,39)25-7-5-6-22(31)13-25/h5-14,19-20,29,34H,15-18H2,1-4H3/t19-,20+,29-/m0/s1	605.670	C30H34F3N3O5S		chebi:24995		lincs	LSM-22180;	;formula	C30H34F3N3O5S
chebi:29420				chlorine tetraoxide		ClO4	99.45030	UXZQWBXGIHHEHG-UHFFFAOYSA-N	chlorine tetraoxide	(ClO4)(.)	InChI=1S/ClO4/c2-1(3,4)5	[O]Cl(=O)(=O)=O	ClO4(.)	tetraoxidochlorine(.)				gmelin	239881;	;formula	ClO4
chebi:109894				3-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide		580.697	C30H36N4O6S	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO	GYMQUQFWPBAZQS-NOMHHCBYSA-N	InChI=1S/C30H36N4O6S/c1-20-17-34(21(2)19-35)30(37)26-15-24(22-10-9-11-23(14-22)29(36)32(3)4)16-31-28(26)40-27(20)18-33(5)41(38,39)25-12-7-6-8-13-25/h6-16,20-21,27,35H,17-19H2,1-5H3/t20-,21-,27+/m0/s1				lincs	LSM-21322;	;formula	C30H36N4O6S
chebi:70087				1-[(2E,4E,6E)-2,4,6-dodecatrienoyl]pyrrolidine		JWOSQNYJGWMFTO-NRWMFWRASA-N	247.37580	CCCCC\\C=C\\C=C\\C=C\\C(=O)N1CCCC1	InChI=1S/C16H25NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h6-10,13H,2-5,11-12,14-15H2,1H3/b7-6+,9-8+,13-10+	C16H25NO				pmid	21158422;	;formula	C16H25NO
chebi:69016				Farinamycin		453.40490	NC(=O)C1=C(N)[C@@H](O)[C@H](O)[C@@H](Nc2cc(ccc2O)-c2nc3c(O)cccc3c(=O)[nH]2)C1=O	InChI=1S/C21H19N5O7/c22-13-12(19(23)32)16(29)15(18(31)17(13)30)24-9-6-7(4-5-10(9)27)20-25-14-8(21(33)26-20)2-1-3-11(14)28/h1-6,15,17-18,24,27-28,30-31H,22H2,(H2,23,32)(H,25,26,33)/t15-,17+,18+/m0/s1	OLYXGVRSMULUQN-CGTJXYLNSA-N	C21H19N5O7				pmid	21939253;	;formula	C21H19N5O7
chebi:77684				1,2-dioleoyl-3-myristoyl-sn-glycerol		3-(tetradecanoyloxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate	AFLXUGKIZQFJJI-OQPNEMOVSA-N	1,2-di-(9Z)-octadecenoyl-3-tetradecanoyl-sn-glycerol	831.34160	C53H98O6	InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h24-27,50H,4-23,28-49H2,1-3H3/b26-24-,27-25-/t50-/m0/s1	CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC		chebi:64615	chebi:87691		formula	C53H98O6
chebi:133801				beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc		1801.565	beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->6)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose	C66H112O56	InChI=1S/C66H112O56/c67-1-12-23(77)34(88)36(90)58(105-12)115-48-26(80)15(4-70)104-57(39(48)93)102-11-22-33(87)55(122-65-44(98)53(31(85)20(9-75)112-65)120-63-42(96)51(29(83)18(7-73)110-63)118-61-40(94)49(27(81)16(5-71)108-61)116-59-37(91)35(89)24(78)13(2-68)106-59)46(100)66(113-22)121-54-32(86)21(10-76)111-64(45(54)99)119-52-30(84)19(8-74)109-62(43(52)97)117-50-28(82)17(6-72)107-60(41(50)95)114-47-25(79)14(3-69)103-56(101)38(47)92/h12-101H,1-11H2/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56-,57-,58+,59+,60+,61+,62+,63+,64+,65+,66+/m1/s1	beta-D-Glcp-(1->3)-beta-D-Glcp-(1->6)-[beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)]-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp	Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3(Glcbeta1-3Glcbeta1-6)Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta	Glcbeta1-3Glcbeta1-6(Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3)Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta	beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->6)]-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucoosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucose	ZDDZUBPGYNHTBE-APRIIGFRSA-N	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)CO)O[C@@H]9[C@H]([C@@H](O[C@@H]([C@H]9O)CO)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O)O)O)O)O)O)O)O)O	beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-{6-O-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl]-beta-D-glucopyranosyl}-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose	beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->3)-beta-D-Glcp-(1->6)]-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp	beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->6)-[beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)]-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucose	beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-{6-O-[beta-D-glucosyl-(1->3)-beta-D-glucosyl]-beta-D-glucosyl}-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucose	beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose		chebi:28793		pmid	27624963;	;formula	C66H112O56
chebi:124966				4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide		C22H24N2O8	444.435	CC1(C2CC3C(C(=O)C(C(=O)C3(C(=O)C2C(=O)C4=C1C=CC=C4O)O)C(=O)N)N(C)C)O	MUHBBHLZPHKTTR-UHFFFAOYSA-N	InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,13-15,25,31-32H,7H2,1-3H3,(H2,23,30)				lincs	LSM-36425;	;formula	C22H24N2O8
chebi:65423				ardimerin digallate		DXKGWDISVOGUDQ-XHWFIBSOSA-N	C42H40O26	[H][C@]1(O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)c1cc2C(=O)Oc3c(O)c(OC)c(cc3C(=O)Oc2c(O)c1OC)[C@]1([H])O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O	960.75140	InChI=1S/C42H40O26/c1-61-33-13(35-29(53)27(51)25(49)21(65-35)9-63-39(57)11-3-17(43)23(47)18(44)4-11)7-15-37(31(33)55)67-42(60)16-8-14(34(62-2)32(56)38(16)68-41(15)59)36-30(54)28(52)26(50)22(66-36)10-64-40(58)12-5-19(45)24(48)20(46)6-12/h3-8,21-22,25-30,35-36,43-56H,9-10H2,1-2H3/t21-,22-,25-,26-,27+,28+,29-,30-,35+,36+/m1/s1	ardimerin 6,6'-digallate		chebi:37576	chebi:35618	chebi:25000		reaxys	11199123;	;formula	C42H40O26;	;pmid	17397219
chebi:104892				2-[[[(3-methyl-1-oxobutyl)amino]-sulfanylidenemethyl]amino]-N-phenylbenzamide		InChI=1S/C19H21N3O2S/c1-13(2)12-17(23)22-19(25)21-16-11-7-6-10-15(16)18(24)20-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,20,24)(H2,21,22,23,25)	C19H21N3O2S	CC(C)CC(=O)NC(=S)NC1=CC=CC=C1C(=O)NC2=CC=CC=C2	AVEPIRUGHKMVQU-UHFFFAOYSA-N	355.456		chebi:22702		lincs	LSM-16254;	;formula	C19H21N3O2S
chebi:331697				atomoxetine hydrochloride		LUCXVPAZUDVVBT-UNTBIKODSA-N	(R)-(-)-Tomoxetine hydrochloride	291.81600	(R)-Tomoxetine hydrochloride	tomoxetine	InChI=1S/C17H21NO.ClH/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H/t17-;/m1./s1	atomoxetine	(-)-N-Methyl-3-phenyl-3-(o-tolyloxy)propylamine hydrochloride	Tomoxetine hydrochloride	C17H22ClNO	(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine hydrochloride	Cl.CNCC[C@@H](Oc1ccccc1C)c1ccccc1	Atomoxetine HCl				cas	82248-59-7;	;drugbank	DB00289;	;kegg	D02574;	;beilstein	5318974;	;formula	C17H22ClNO
chebi:95823				(2R,3R)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		AEYCXANGZGGWKX-GBPOLFSSSA-N	459.579	InChI=1S/C25H37N3O5/c1-17-13-28(18(2)16-29)25(31)22-11-21(6-5-19(3)30)12-26-24(22)33-23(17)15-27(4)14-20-7-9-32-10-8-20/h11-12,17-20,23,29-30H,7-10,13-16H2,1-4H3/t17-,18-,19+,23+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@H]1CN(C)CC3CCOCC3)[C@H](C)CO	C25H37N3O5		chebi:35618		lincs	LSM-7202;	;formula	C25H37N3O5
chebi:27656		chebi:3343	chebi:22997		camptothecin		CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O	21,22-Secocamptothecin-21-oic acid lactone	D-camptothecin	CPT	(+)-camptothecin	(4S)-4-ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione	(S)-(+)-camptothecin	Camptothecin	(+)-camptothecine	C20H16N2O4	VSJKWCGYPAHWDS-FQEVSTJZSA-N	InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1	348.35200	20(S)-camptothecine	Camptothecine		chebi:18946	chebi:26878		wikipedia	Camptothecin;	;beilstein	6075662;	;lincs	LSM-4611;	;kegg	C01897;	;pdbechem	EHD;	;formula	C20H16N2O4;	;cas	7689-03-4;	;drugbank	DB04690;	;pmid	11549373	23344961	23676007	23474217	11024478	8965250;	;knapsack	C00002145;	;reaxys	6075662
chebi:85890				alpha-Neup5Gc-(2->8)-alpha-Neup5Gc-(2->6)-beta-D-Galp-(1->4)-D-GlcpNAc		Neu5Gcalpha2-8Neu5Gcalpha2-6Galbeta1-4GlcNAc	997.85640	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	N-glycoloyl-alpha-neuraminyl-(2->8)-N-glycoloyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine	3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	3,5-dideoxy-5-(2-hydroxyacetamido)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-(2-hydroxyacetamido)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	alpha-N-glycoloylneuraminyl-(2->8)-alpha-N-glycoloylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine	Neu5Gca2-8Neu5Gca2-6Galb1-4GlcNAc	C36H59N3O29	alpha-Neu5Gc-(2->8)-alpha-Neu5Gc-(2->6)-beta-D-Gal-(1->4)-D-GlcNAc	IAFUWLPUGUXWCB-ITKMAYAGSA-N	InChI=1S/C36H59N3O29/c1-10(45)37-21-25(54)28(15(6-42)63-31(21)57)65-32-27(56)26(55)23(52)16(64-32)9-62-35(33(58)59)2-11(46)20(39-18(50)8-44)30(67-35)24(53)14(5-41)66-36(34(60)61)3-12(47)19(38-17(49)7-43)29(68-36)22(51)13(48)4-40/h11-16,19-32,40-44,46-48,51-57H,2-9H2,1H3,(H,37,45)(H,38,49)(H,39,50)(H,58,59)(H,60,61)/t11-,12-,13+,14+,15+,16+,19+,20+,21+,22+,23-,24+,25+,26-,27+,28+,29+,30+,31?,32-,35+,36+/m0/s1				pmid	25568069;	;formula	C36H59N3O29
chebi:4657				disopyramide		disopyramidum	CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C	InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)	339.47458	C21H29N3O	4-(diisopropylamino)-2-phenyl-2-pyridin-2-ylbutanamide	alpha-(2-(Diisopropylamino)ethyl)-alpha-phenyl-2-pyridineacetamide	disopyramide	disopiramida	UVTNFZQICZKOEM-UHFFFAOYSA-N	gamma-Diisopropylamino-alpha-phenyl-alpha-(2-pyridyl)butyramide		chebi:29347		wikipedia	Disopyramide;	;cas	3737-09-5;	;lincs	LSM-1439;	;kegg	C06965	D00303;	;formula	C21H29N3O;	;drugbank	DB00280;	;beilstein	492056;	;patent	BE617730	US3225054;	;pmid	16842817	24502246;	;reaxys	492056
chebi:121653				3-amino-5H-pyrimido[5,4-b]indol-4-one		BJLPBOXGVIESSZ-UHFFFAOYSA-N	C1=CC=C2C(=C1)C3=C(N2)C(=O)N(C=N3)N	C10H8N4O	200.197	InChI=1S/C10H8N4O/c11-14-5-12-8-6-3-1-2-4-7(6)13-9(8)10(14)15/h1-5,13H,11H2				lincs	LSM-33096;	;formula	C10H8N4O
chebi:76723				2-hydroxylignocerate		InChI=1S/C24H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25)24(26)27/h23,25H,2-22H2,1H3,(H,26,27)/p-1	383.62820	CCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O	C24H47O3	alpha-hydroxylignocerate	cerebronate	2-hydroxytetracosanoate	MSUOLNSQHLHDAS-UHFFFAOYSA-M		chebi:76176	chebi:58950		formula	C24H47O3
chebi:124402				1-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C29H35Cl2N5O5	604.526	InChI=1S/C29H35Cl2N5O5/c1-16-12-36(17(2)15-37)28(38)21-7-6-8-24(32-29(39)33-26-18(3)34-41-19(26)4)27(21)40-25(16)14-35(5)13-20-9-10-22(30)23(31)11-20/h6-11,16-17,25,37H,12-15H2,1-5H3,(H2,32,33,39)/t16-,17+,25-/m0/s1	XZKSGWSUUNDQRD-QLODZENZSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO		chebi:23697		lincs	LSM-35844;	;formula	C29H35Cl2N5O5
chebi:30938		chebi:12207	chebi:20704		6-aminopenicillanate		InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/p-1/t3-,4+,6-/m1/s1	C8H11N2O3S	NGHVIOIJCVXTGV-ALEPSDHESA-M	[H][C@@]1(N)C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C([O-])=O	215.25062	(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate		chebi:51356		kegg	C02954;	;gmelin	604420;	;formula	C8H11N2O3S
chebi:96611				3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(3-pyridinylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO	ZNOUXTLFAUQIIE-UNVFRBQDSA-N	485.578	InChI=1S/C28H31N5O3/c1-19-15-33(20(2)18-34)28(35)25-11-24(23-8-4-6-21(10-23)12-29)14-31-27(25)36-26(19)17-32(3)16-22-7-5-9-30-13-22/h4-11,13-14,19-20,26,34H,15-18H2,1-3H3/t19-,20+,26-/m0/s1	C28H31N5O3				lincs	LSM-7990;	;formula	C28H31N5O3
chebi:41259				N-[1-(aminomethyl)cyclopropyl]-3-(morpholin-4-ylsulfonyl)-N(2)-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alaninamide		InChI=1S/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/t15-,16-/m0/s1	N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE	482.49391	[H]N([H])C([H])([H])C1(N([H])C(=O)[C@@]([H])(N([H])[C@@]([H])(c2c([H])c([H])c(F)c([H])c2[H])C(F)(F)F)C([H])([H])S(=O)(=O)N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])C([H])([H])C1([H])[H]	C19H26F4N4O4S	N-[1-(aminomethyl)cyclopropyl]-3-(morpholin-4-ylsulfonyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alaninamide	BJIKKEHGGYGGIX-HOTGVXAUSA-N		chebi:29347	chebi:35358		pdbechem	C28;	;formula	C19H26F4N4O4S
chebi:28067		chebi:22408	chebi:10265		alpha-D-mannosyl-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol		alpha-1,3-D-Mannosyl-beta-1,4-D-mannosylchitobiosyldiphosphodolichol	alpha-D-Mannosyl-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol	(C5H8)nC48H84N2O27P2		chebi:18341		kegg	G00004	C05861;	;formula	(C5H8)nC48H84N2O27P2
chebi:17442		chebi:20286	chebi:11931	chebi:11932	chebi:1765		4-(2-aminophenyl)-2,4-dioxobutanoic acid		4-(2-Aminophenyl)-2,4-dioxobutanoate	InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)	207.18280	4-(2-aminophenyl)-2,4-dioxobutanoic acid	CAOVWYZQMPNAFJ-UHFFFAOYSA-N	C10H9NO4	Nc1ccccc1C(=O)CC(=O)C(O)=O		chebi:35910	chebi:67265	chebi:76224	chebi:35950	chebi:35951		kegg	C01252;	;formula	C10H9NO4
chebi:51588				1,4-diphenylbutadiyne		1,1'-buta-1,3-diyne-1,4-diyldibenzene	C16H10	1,4-diphenyl-1,3-butadiyne	InChI=1S/C16H10/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-6,9-12H	(4-phenyl-1,3-butadiynyl)benzene	diphenyldiacetylene	HMQFJYLWNWIYKQ-UHFFFAOYSA-N	c1ccc(cc1)C#CC#Cc1ccccc1	202.25060	diphenylbutadiyne	diphenyl-1,3-butadiyne		chebi:33651		beilstein	1910105;	;cas	886-66-8;	;formula	C16H10
chebi:91788				8,9-dichloro-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one		272.131	PHGWDAICBXUJDU-UHFFFAOYSA-N	InChI=1S/C11H11Cl2N3O/c12-6-3-8-9(4-7(6)13)16-2-1-14-5-10(16)11(17)15-8/h3-4,10,14H,1-2,5H2,(H,15,17)	C11H11Cl2N3O	C1CN2C(CN1)C(=O)NC3=CC(=C(C=C32)Cl)Cl		chebi:22475		lincs	LSM-1683;	;formula	C11H11Cl2N3O
chebi:116825				N-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-2-[(1-ethyl-2-oxo-4-quinolinyl)oxy]acetamide		InChI=1S/C26H31ClN4O3/c1-2-31-23-10-4-3-9-22(23)24(18-26(31)33)34-19-25(32)28-11-6-12-29-13-15-30(16-14-29)21-8-5-7-20(27)17-21/h3-5,7-10,17-18H,2,6,11-16,19H2,1H3,(H,28,32)	483.003	CCOPWNUUIGRDLJ-UHFFFAOYSA-N	CCN1C2=CC=CC=C2C(=CC1=O)OCC(=O)NCCCN3CCN(CC3)C4=CC(=CC=C4)Cl	C26H31ClN4O3				lincs	LSM-28276;	;formula	C26H31ClN4O3
chebi:69317				endiandric acid L, rel-		InChI=1S/C26H30O4/c27-24(28)11-9-16-18-7-8-19-20(16)13-21-17(25(18)26(19)21)5-3-1-2-4-15-6-10-22-23(12-15)30-14-29-22/h6-12,16-21,25-26H,1-5,13-14H2,(H,27,28)/b11-9+/t16-,17-,18-,19+,20-,21-,25+,26-/m0/s1	JEVKBOABRNPNLG-VLZOBNMESA-N	rel-3-{(1R,2R,3S,4S,5S,7R,8R,9S)-4-[5-(1,3-Benzodioxol-5-yl)pentyl]tetracyclo[5.4.0.0(2,5).0(3,9)]undec-10-en-8-yl}acrylic acid	[H][C@@]12C[C@@]3([H])[C@H](CCCCCc4ccc5OCOc5c4)[C@]4([H])[C@@]([H])(C=C[C@@]1([H])[C@@]34[H])[C@@H]2\\C=C\\C(O)=O	C26H30O4	406.51400				pmid	21846089;	;formula	C26H30O4
chebi:48299				butane-1,2,3,4-tetrol		Erythrite	Phycite	122.11980	UNXHWFMMPAWVPI-UHFFFAOYSA-N	butane-1,2,3,4-tetrol	Erythrol	C4H10O4	OCC(O)C(O)CO	InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2	1,2,3,4-tetrahydroxybutane	Phycitol		chebi:33729		beilstein	1735878;	;kegg	D08915	C00503;	;formula	C4H10O4;	;cas	7541-59-5	149-32-6;	;reaxys	1735878;	;knapsack	C00001161
chebi:116819				N-(3-acetylphenyl)-3-(1-ethyl-3-methyl-4-pyrazolyl)-4,5-dihydroisoxazole-5-carboxamide		340.377	InChI=1S/C18H20N4O3/c1-4-22-10-15(11(2)20-22)16-9-17(25-21-16)18(24)19-14-7-5-6-13(8-14)12(3)23/h5-8,10,17H,4,9H2,1-3H3,(H,19,24)	CCN1C=C(C(=N1)C)C2=NOC(C2)C(=O)NC3=CC=CC(=C3)C(=O)C	C18H20N4O3	ZSPSZLNZRNRKAI-UHFFFAOYSA-N		chebi:76224		lincs	LSM-28270;	;formula	C18H20N4O3
chebi:106394				N-[[(4S,5R)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		594.653	InChI=1S/C31H31FN2O7S/c1-20-16-34(21(2)18-35)42(37,38)30-13-9-22(8-10-23-6-4-5-7-25(23)32)14-28(30)41-29(20)17-33(3)31(36)24-11-12-26-27(15-24)40-19-39-26/h4-7,9,11-15,20-21,29,35H,16-19H2,1-3H3/t20-,21+,29-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@H](C)CO	C31H31FN2O7S	JDSMWWFCTGPOGF-FONBTEPMSA-N				lincs	LSM-17753;	;formula	C31H31FN2O7S
chebi:97375				2-methoxy-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridin-3-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C27H36N4O6/c1-18-14-31(26(33)11-20-7-6-10-28-13-20)19(2)16-37-23-9-8-21(29-25(32)17-35-4)12-22(23)27(34)30(3)15-24(18)36-5/h6-10,12-13,18-19,24H,11,14-17H2,1-5H3,(H,29,32)/t18-,19-,24-/m0/s1	C27H36N4O6	512.599	JHQFRDYLQMIJCM-JXQFQVJHSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CN=CC=C3		chebi:24995		lincs	LSM-8754;	;formula	C27H36N4O6
chebi:69030				Talathermophilin E		C18H21N3O2	311.37820	CC(C)(C=C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)CNC1=O	(S)-3-((2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl)methyl)piperazine-2,5-dione	LMFSZBLUNDAQFS-AWEZNQCLSA-N	InChI=1S/C18H21N3O2/c1-4-18(2,3)16-12(11-7-5-6-8-13(11)21-16)9-14-17(23)19-10-15(22)20-14/h4-8,14,21H,1,9-10H2,2-3H3,(H,19,23)(H,20,22)/t14-/m0/s1				pmid	21967034;	;formula	C18H21N3O2
chebi:87983				cis-4,5-bis(trimethylsiloxy)-1,2-dithiane		[(4R,5S)-1,2-dithiane-4,5-diylbis(oxy)]bis(trimethylsilane)	InChI=1S/C10H24O2S2Si2/c1-15(2,3)11-9-7-13-14-8-10(9)12-16(4,5)6/h9-10H,7-8H2,1-6H3/t9-,10+	meso-4,5-bis(trimethylsiloxy)-1,2-dithiane	AZETTZHFQBMEIM-AOOOYVTPSA-N	296.600	S1SC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C1	C10H24O2S2Si2		chebi:35489	chebi:47988		formula	C10H24O2S2Si2
chebi:743				pedilstatin		512.63440	13-O-acetyl-12-O-(2'Z,4'E-octadienoyl)-4alpha-deoxyphorbol	ALKHEZOKTHCOBM-GTBZSHDQSA-N	InChI=1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11-/t18-,21-,22-,23+,26-,27-,29+,30-/m1/s1	C30H40O7	4-deoxy-4alpha-phorbol 13-acetate 12-(2Z,4E)-octa-2,4-dienoate	[H][C@@]12CC(CO)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)\\C=C/C=C/CCC)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O	(1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-9a-acetoxy-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2Z,4E)-octa-2,4-dienoate	12-O-2Z,4E-Octadienoyl-4-deoxyphorbol 13-acetate		chebi:47622	chebi:37532		beilstein	9307428;	;kegg	C09143;	;formula	C30H40O7;	;cas	70028-76-1;	;pmid	12350143;	;knapsack	C00003459;	;reaxys	9307428
chebi:47267				4-amino-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)carbonyl]-1,3-thiazol-3-ium		InChI=1S/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(H,20,21)/p+1	348.80320	WWGPTHOMFHDEEC-UHFFFAOYSA-O	C16H12ClFN3OS	{[4-AMINO-2-(3-CHLOROANILINO)-1,3-THIAZOL-5-YL](4-FLUOROPHENYL)METHANONE	[H]N([H])c1[n+]([H])c(sc1C(=O)c1c([H])c([H])c(F)c([H])c1[H])N([H])c1c([H])c([H])c([H])c(Cl)c1[H]	4-amino-2-[(3-chlorophenyl)amino]-5-[(4-fluorophenyl)carbonyl]-1,3-thiazol-3-ium				pdbechem	BRQ;	;formula	C16H12ClFN3OS
chebi:95246				5-propyl-2-pyridinecarboxylic acid		RAQLHHNBGLJEAK-UHFFFAOYSA-N	165.189	CCCC1=CN=C(C=C1)C(=O)O	C9H11NO2	InChI=1S/C9H11NO2/c1-2-3-7-4-5-8(9(11)12)10-6-7/h4-6H,2-3H2,1H3,(H,11,12)		chebi:78574		lincs	LSM-6567;	;formula	C9H11NO2
chebi:131460				sphingomyelin d18:1/23:3		SM(d18:1/23:3)	sphingomyelin(d18:1/23:3)	794.630176	SM d18:1/23:3	[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*	C46H87N2O6P		chebi:17636		formula	C46H87N2O6P
chebi:16324		chebi:26579	chebi:15054	chebi:8860		rifamycin O		(2'S,12'Z,14'E,16'S,17'S,18'R,19'R,20'R,21'S,22'R,23'S,24'E)-5',17',19'-trihydroxy-23'-methoxy-2',4',12',16',18',20',22'-heptamethyl-1',4,6',11'-tetraoxo-1',2'-dihydro-6'H-spiro[1,3-dioxolane-2,9'-[2,7](epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan]-21'-yl acetate	RAFHKEAPVIWLJC-KQOHHTLASA-N	Rifamycin O	753.78882	CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=CC1(OCC(=O)O1)c4c3C2=O	InChI=1S/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39?/m0/s1	Rifamycin, 4-O-(carboxymethyl)-1-deoxy-1,4-dihydro-4-hydroxy-1-oxo-, gamma-lactone	C39H47NO14		chebi:26580		cas	14487-05-9;	;kegg	C01849;	;knapsack	C00018712;	;formula	C39H47NO14;	;lipid_maps_instance	LMPK05000004
chebi:131554				3'-L-aspartyl-AMP		InChI=1S/C14H19N6O10P/c15-5(1-7(21)22)14(24)30-10-6(2-28-31(25,26)27)29-13(9(10)23)20-4-19-8-11(16)17-3-18-12(8)20/h3-6,9-10,13,23H,1-2,15H2,(H,21,22)(H2,16,17,18)(H2,25,26,27)/t5-,6+,9+,10+,13+/m0/s1	3'-O-L-aspartyladenosine 5'-monophosphate	NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CC(=O)O)[C@H]3O	3'-O-L-alpha-aspartyladenosine 5'-(dihydrogen phosphate)	XNGHDSHIEWVMCS-VWJPMABRSA-N	3'-O-L-aspartyl-AMP	3'-aspartyl-AMP	462.309	C14H19N6O10P	3'-O-aspartyl-AMP		chebi:37096	chebi:46874		formula	C14H19N6O10P
chebi:77594				(S)-tosufloxacin(1+)		[NH3+][C@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F	C19H16F3N4O3	WUWFMDMBOJLQIV-JTQLQIEISA-O	405.35000	InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)/p+1/t10-/m0/s1	(3S)-1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium		chebi:77588		formula	C19H16F3N4O3
chebi:87147				(Z)-tetradec-2-enoic acid		C11	C14:1(2cis)	C(CCCCCC/C=C\\C(=O)O)CCCC	C14:1(2Z)	C14H26O2	C14:1n-12(Z)	cis-tetradec-2-enoic acid	226.356	IBYFOBGPNPINBU-SEYXRHQNSA-N	(2Z)-tetradec-2-enoic acid	InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16)/b13-12-		chebi:25413	chebi:79020	chebi:15904		reaxys	7620940;	;formula	C14H26O2
chebi:108989				5-chloro-2-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide		ABYXKGBQBLVBCB-UHFFFAOYSA-N	C21H22ClN3O3	InChI=1S/C21H22ClN3O3/c1-13(2)25(21(26)17-11-16(22)8-9-18(17)27-4)12-19-23-20(24-28-19)15-7-5-6-14(3)10-15/h5-11,13H,12H2,1-4H3	CC1=CC=CC(=C1)C2=NOC(=N2)CN(C(C)C)C(=O)C3=C(C=CC(=C3)Cl)OC	399.871				lincs	LSM-20387;	;formula	C21H22ClN3O3
chebi:50585				2-methylbutyl acetate		XHIUFYZDQBSEMF-UHFFFAOYSA-N	C7H14O2	2-methylbutyl acetate	130.18486	InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3	acetic acid 2-methylbutyl ester	2-methylbutanol acetate	2-methyl-1-butanol acetate	CCC(C)COC(C)=O	2-methyl-1-butyl acetate		chebi:47622		cas	624-41-9;	;beilstein	1720551;	;formula	C7H14O2
chebi:74221				aspernidine A		399.52310	emeriphenolicin E	InChI=1S/C24H33NO4/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-29-23-21(28-5)14-19-20(22(23)26)15-25-24(19)27/h8,10,12,14,26H,6-7,9,11,13,15H2,1-5H3,(H,25,27)/b17-10+,18-12+	C24H33NO4	COc1cc2C(=O)NCc2c(O)c1OC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	PHOZASLNSDMYGR-VZRGJMDUSA-N	4-hydroxy-6-methoxy-5-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}isoindolin-1-one		chebi:74222		pmid	23706169	21601895	20661238;	;formula	C24H33NO4;	;reaxys	22085652
chebi:95826				N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide		InChI=1S/C23H31N3O5S/c1-15-6-8-18(9-7-15)19-10-20-22(24-11-19)31-21(13-25(4)32(5,29)30)16(2)12-26(23(20)28)17(3)14-27/h6-11,16-17,21,27H,12-14H2,1-5H3/t16-,17-,21-/m1/s1	461.576	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	C23H31N3O5S	YNLPQPKWJFYZTR-CBGDNZLLSA-N				lincs	LSM-7205;	;formula	C23H31N3O5S
chebi:5070				flavanone		InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2	2-phenylchroman-4-one	Flavanone	ZONYXWQDUYMKFB-UHFFFAOYSA-N	flavanone	C15H12O2	2,3-dihydro-2-phenyl-4H-1-benzopyran-4-one	2-phenyl-2,3-dihydro-4H-chromen-4-one	O=C1CC(Oc2ccccc12)c1ccccc1	2-phenyl-4-chromanone	224.25458	2,3-Dihydroflavone		chebi:28863		beilstein	183227	85290;	;lincs	LSM-1283;	;kegg	C00766;	;formula	C15H12O2;	;cas	487-26-3;	;reaxys	85290;	;metacyc	FLAVANONES
chebi:82514				3-(N-Nitrosomethylamino)propionaldehyde		CQGSPCLZUXSVHE-UHFFFAOYSA-N	C4H8N2O2	3-(Methylnitrosoamino)-propanal	InChI=1S/C4H8N2O2/c1-6(5-8)3-2-4-7/h4H,2-3H2,1H3	116.11850	CN(CCC=O)N=O		chebi:17478		cas	85502-23-4;	;kegg	C19484;	;formula	C4H8N2O2
chebi:52125				(6,8-difluoro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid		LOOHJLFUKMXKKO-UHFFFAOYSA-N	Cc1c(CC(O)=O)c(=O)oc2c(F)c(O)c(F)cc12	270.18570	InChI=1S/C12H8F2O5/c1-4-5-2-7(13)10(17)9(14)11(5)19-12(18)6(4)3-8(15)16/h2,17H,3H2,1H3,(H,15,16)	(6,8-difluoro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid	C12H8F2O5		chebi:25384		beilstein	8070561;	;formula	C12H8F2O5
chebi:67853				pescaprein XXIII		CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\\C=C\\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	C70H112O25	VCBSNBJPLWMYQG-JEENFSGDSA-N	(11S)-jalapinolic acid 11-O-alpha-L-rhamnopyranosyl-(1->3)-O-[3-O-(trans-cinnamoyl)-4-O-(2S-methylbutanoyl)-alpha-L-rhamnopyranosyl-(1->4)]-O-[2-O-n-decanoyl]-alpha-L-rhamnopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->2)-O-beta-D-fucopyranoside-(1,3''-lactone)	InChI=1S/C70H112O25/c1-10-13-15-16-18-22-30-36-48(72)90-64-63(95-66-54(78)52(76)50(74)40(5)82-66)59(92-67-55(79)60(57(42(7)84-67)91-65(81)39(4)12-3)89-49(73)38-37-45-31-26-24-27-32-45)44(9)86-70(64)93-58-43(8)85-68-56(80)61(58)88-47(71)35-29-23-20-17-19-21-28-34-46(33-25-14-11-2)87-69-62(94-68)53(77)51(75)41(6)83-69/h24,26-27,31-32,37-44,46,50-64,66-70,74-80H,10-23,25,28-30,33-36H2,1-9H3/b38-37+/t39-,40-,41+,42-,43-,44-,46-,50-,51-,52+,53-,54+,55+,56+,57-,58-,59-,60-,61-,62+,63+,64+,66-,67-,68-,69-,70-/m0/s1	1353.62330		chebi:63944	chebi:87658	chebi:36087		pmid	21338052;	;formula	C70H112O25;	;reaxys	21523283
chebi:71608				cyclo(L-phenylalanyl-L-leucyl)		Cyclo(Phe-Leu)	cyclo(L-Phe-L-Leu)	C15H20N2O2	260.33150	cyclo(L-Leu-L-Phe)	cyclo(L-phenylalanyl-L-leucyl)	L-Phenylalanyl-L-leucine diketopiperazine	CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O	cFL	Cyclo(L-leucyl-L-phenylalanyl)	QPDMOMIYLJMOQJ-STQMWFEESA-N	Cyclo(Leu-Phe)	InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18)/t12-,13-/m0/s1	(3S,6S)-3-(2-Methylpropyl)-6-(phenylmethyl)-2,5-piperazinedione	(3S,6S)-3-benzyl-6-isobutylpiperazine-2,5-dione		chebi:65061		cas	7280-77-5;	;reaxys	753749;	;formula	C15H20N2O2;	;pmid	19430487
chebi:99235				N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		553.734	InChI=1S/C32H47N3O5/c1-23-20-35(24(2)22-36)32(38)28-19-27(33(4)5)15-16-29(28)40-25(3)12-10-11-17-39-30(23)21-34(6)31(37)18-26-13-8-7-9-14-26/h7-9,13-16,19,23-25,30,36H,10-12,17-18,20-22H2,1-6H3/t23-,24+,25+,30-/m0/s1	ZGCRSIABJPRXFC-RPQPUBLWSA-N	C32H47N3O5	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3		chebi:24995		lincs	LSM-10614;	;formula	C32H47N3O5
chebi:124717				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		InChI=1S/C28H34N4O4/c1-18-16-32(19(2)17-33)27(34)14-21-13-22(11-12-25(21)36-26(18)15-29-3)30-28(35)31-24-10-6-8-20-7-4-5-9-23(20)24/h4-13,18-19,26,29,33H,14-17H2,1-3H3,(H2,30,31,35)/t18-,19-,26-/m1/s1	KOOMWTSRVMNQAA-LJKQEARRSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CNC)[C@H](C)CO	490.595	C28H34N4O4				lincs	LSM-36159;	;formula	C28H34N4O4
chebi:107412				2-[(1-oxido-2-pyridin-1-iumyl)thio]-1-(4-phenylphenyl)ethanone		InChI=1S/C19H15NO2S/c21-18(14-23-19-8-4-5-13-20(19)22)17-11-9-16(10-12-17)15-6-2-1-3-7-15/h1-13H,14H2	321.395	C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CSC3=CC=CC=[N+]3[O-]	C19H15NO2S	UDWVETSTKCQUBA-UHFFFAOYSA-N		chebi:76224		lincs	LSM-18766;	;formula	C19H15NO2S
chebi:16370		chebi:23760	chebi:14159	chebi:4578		dihydrophloroglucinol		OC1CC(=O)C=C(O)C1	InChI=1S/C6H8O3/c7-4-1-5(8)3-6(9)2-4/h1,6-7,9H,2-3H2	128.12592	3,5-dihydroxycyclohex-2-en-1-one	JUOPGIRJUCFNBD-UHFFFAOYSA-N	C6H8O3	Dihydrophloroglucinol		chebi:16204		um-bbd_compid	c0027;	;kegg	C06719;	;formula	C6H8O3
chebi:126776				2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-[[oxo-[(phenylmethyl)amino]methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-propan-2-ylphenyl)acetamide		RYEAYNKUHHLTHO-JNQIMCCTSA-N	InChI=1S/C33H38N4O5/c1-21(2)23-10-7-11-24(16-23)35-31(38)18-26-13-14-28-30(42-26)20-41-29-15-12-25(17-27(29)32(39)37(28)3)36-33(40)34-19-22-8-5-4-6-9-22/h4-12,15-17,21,26,28,30H,13-14,18-20H2,1-3H3,(H,35,38)(H2,34,36,40)/t26-,28+,30-/m1/s1	570.680	C33H38N4O5	CC(C)C1=CC(=CC=C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)NCC5=CC=CC=C5)C(=O)N3C		chebi:13248		lincs	LSM-38339;	;formula	C33H38N4O5
chebi:57678				3-mercaptopyruvate		2-oxo-3-sulfanylpropanoate	InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)/p-1	[O-]C(=O)C(=O)CS	C3H3O3S	119.11900	3-mercaptopyruvate	OJOLFAIGOXZBCI-UHFFFAOYSA-M		chebi:35179		beilstein	3933339;	;formula	C3H3O3S
chebi:99270				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-methoxybenzenesulfonamide		424.513	COC1=CC=CC=C1S(=O)(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)N3CCCCC3	C20H28N2O6S	LFPPDYCBOCBVHR-SOLBZPMBSA-N	InChI=1S/C20H28N2O6S/c1-27-17-7-3-4-8-19(17)29(25,26)21-16-10-9-15(28-18(16)14-23)13-20(24)22-11-5-2-6-12-22/h3-4,7-10,15-16,18,21,23H,2,5-6,11-14H2,1H3/t15-,16+,18-/m1/s1		chebi:35358		lincs	LSM-10649;	;formula	C20H28N2O6S
chebi:132030				glycoursodeoxycholate(1-)		C26H42NO5	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCC([O-])=O)=O)C)[H])C)[H])C	InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1	Glycoursodeoxycholate	448.616	{[(3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl]amino}acetate	GHCZAUBVMUEKKP-XROMFQGDSA-M	N-(3alpha,7beta-Dihydroxy-5beta-cholan-24-oyl)glycinate	N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)glycinate	N-ursodeoxycholoylglycinate		chebi:57670		pmid	16332456;	;formula	C26H42NO5;	;reaxys	4301713
chebi:17213		chebi:21811	chebi:7367	chebi:12632		D-lysopine		C9H18N2O4	218.25020	D-lysopine	(R)-N(2)-(1-Carboxyethyl)-L-lysine	D-Lysopine	C[C@@H](N[C@@H](CCCCN)C(O)=O)C(O)=O	N(2)-[(1R)-1-carboxyethyl]-L-lysine	N(2)-(D-1-carboxyethyl)-L-lysine	N2-(D-1-Carboxyethyl)-L-lysine	InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1	Lysopine	ZZYYVZYAZCMNPG-RQJHMYQMSA-N				cas	34522-31-1;	;kegg	C04020;	;knapsack	C00001544;	;formula	C9H18N2O4
chebi:39230				emamectin		(4''R)- 4''-deoxy-4''-(methylamino)avermectin B1	4''-epi-methylamino-4''-deoxyavermectin B1	emamectin		chebi:39213		cas	137335-79-6	119791-41-2;	;formula	
chebi:98874				3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S,3R)-3-methoxy-2-methyl-4-[methyl-[(1-methyl-4-imidazolyl)sulfonyl]amino]butyl]urea		485.575	C21H32FN5O5S	InChI=1S/C21H32FN5O5S/c1-15(19(32-5)11-26(4)33(30,31)20-12-25(3)14-23-20)10-27(16(2)13-28)21(29)24-18-8-6-17(22)7-9-18/h6-9,12,14-16,19,28H,10-11,13H2,1-5H3,(H,24,29)/t15-,16+,19-/m0/s1	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)S(=O)(=O)C2=CN(C=N2)C)OC	APPCZAALLCDYNG-FCEWJHQRSA-N				lincs	LSM-10253;	;formula	C21H32FN5O5S
chebi:112313				N-[2-(2-benzamidoethyl)-1-methyl-5-benzimidazolyl]-2-furancarboxamide		FKQWQGLKQBUXGW-UHFFFAOYSA-N	C22H20N4O3	CN1C2=C(C=C(C=C2)NC(=O)C3=CC=CO3)N=C1CCNC(=O)C4=CC=CC=C4	388.420	InChI=1S/C22H20N4O3/c1-26-18-10-9-16(24-22(28)19-8-5-13-29-19)14-17(18)25-20(26)11-12-23-21(27)15-6-3-2-4-7-15/h2-10,13-14H,11-12H2,1H3,(H,23,27)(H,24,28)				lincs	LSM-23725;	;formula	C22H20N4O3
chebi:17747		chebi:13911	chebi:3116	chebi:22889		bis(2-ethylhexyl) phthalate		DEHP	di-iso-Octyl phthalate	Diethylhexyl phthalate	Bis(2-ethylhexyl) o-phthalate	390.55612	Di(2-ethylhexyl) o-phthalate	Di(ethylhexyl) phthalate	Di(2-ethylhexyl)orthophthalate	Octyl phthalate	InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3	CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC	1,2-Benzenedicarboxylic acid bis(2-ethylhexyl) ester	Bis(ethylhexyl) phthalate	Bis(2-ethylhexyl)phthalate	bis(2-ethylhexyl) benzene-1,2-dicarboxylate	Phthalic acid bis(2-ethylhexyl) ester	BJQHLKABXJIVAM-UHFFFAOYSA-N	Phthalic acid di(2-ethylhexyl) ester	Di(2-ethylhexyl)phthalate	2-Ethylhexyl phthalate	Dioctyl phthalate	Di-sec-octyl phthalate	C24H38O4		chebi:35484		wikipedia	Bis(2-ethylhexyl)_phthalate;	;cas	117-81-7;	;kegg	C03690;	;formula	C24H38O4;	;beilstein	1890696;	;reaxys	1890696;	;pmid	19840837	19211671	16874505;	;metacyc	BIS2-ETHYLHEXYLPHTHALATE
chebi:65979				graminone B		C21H22O8	402.39460	JTDVCRMQMDJLOR-OAOYMFHYSA-N	InChI=1S/C21H22O8/c1-25-13-5-10(4-12(22)8-13)19-17-14(9-28-19)18(29-21(17)24)11-6-15(23)20(27-3)16(7-11)26-2/h4-8,14,17-19,22-23H,9H2,1-3H3/t14-,17-,18+,19+/m1/s1	(3R,3aS,6R,6aR)-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-(3-hydroxy-5-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-one	[H][C@@]12CO[C@@H](c3cc(O)cc(OC)c3)[C@]1([H])C(=O)O[C@H]2c1cc(O)c(OC)c(OC)c1		chebi:37581	chebi:51683		reaxys	22818843;	;formula	C21H22O8;	;pmid	7714541
chebi:81056				methyl hesperidin		COc1ccc(cc1OC)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1	GUMSHIGGVOJLBP-SLRPQMTOSA-N	(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	InChI=1S/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1	C29H36O15	624.58710		chebi:38743	chebi:72730	chebi:38748		cas	11013-97-1;	;kegg	C17393;	;reaxys	75254;	;formula	C29H36O15;	;pmid	19326773	5632073
chebi:62587				(2R)-2-[(1R)-1-hydroxy-16-\{(1S,2R)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl\}hexadecyl]hexacosanoic acid		(2R)-2-[(1R)-1-hydroxy-16-{(1S,2R)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid	YVKMSRXZEVQXKZ-PKFBDJRRSA-N	InChI=1S/C84H164O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-32-38-44-50-56-62-68-74-81(84(87)88)83(86)76-70-64-58-52-46-40-34-37-43-49-55-61-67-73-80-77-79(80)72-66-60-54-48-42-36-31-28-29-33-39-45-51-57-63-69-75-82(85)78(3)71-65-59-53-47-41-35-30-21-19-17-15-13-11-9-7-5-2/h78-81,83,86H,4-77H2,1-3H3,(H,87,88)/t78-,79+,80-,81+,83+/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCCC(=O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O	1238.19860	C84H164O4		chebi:62583		pmid	20875402;	;formula	C84H164O4
chebi:109977				1-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-phenylurea		537.672	SOAPYNAROURGPA-BERHBOFZSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C29H35N3O5S/c1-20-10-12-23(13-11-20)24-14-15-28-26(16-24)37-27(21(2)17-32(22(3)19-33)38(28,35)36)18-31(4)29(34)30-25-8-6-5-7-9-25/h5-16,21-22,27,33H,17-19H2,1-4H3,(H,30,34)/t21-,22-,27-/m0/s1	C29H35N3O5S				lincs	LSM-21404;	;formula	C29H35N3O5S
chebi:68656				raspberry ketone		4-(p-Hydroxyphenyl)-2-butanone	InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3	p-hydroxyphenylbutan-2-one	164.20110	C10H12O2	NJGBTKGETPDVIK-UHFFFAOYSA-N	1-(p-Hydroxyphenyl)-3-butanone	CC(=O)CCc1ccc(O)cc1	4-(3-Oxobutyl)phenol	4-Hydroxybenzylacetone	p-Hydroxybenzyl acetone	1-(4-Hydroxyphenyl)-3-butanone	4-(4-Hydroxyphenyl)-2-butanone	4-(4-hydroxyphenyl)butan-2-one	(p-Hydroxybenzyl)acetone		chebi:51867		wikipedia	Raspberry_ketone;	;cas	5471-51-2;	;hmdb	HMDB33723;	;formula	C10H12O2;	;beilstein	776080;	;patent	US6222062	WO2008113495	WO2009118755	US2012052137	US2009221694	GB2470338	WO2012085287	US2011257439;	;pmid	20425690	18833746	22890807	21802408	20077243	18321745	21702480	21954327	18473468	20429456	22551412	20226658	5489397	20831962;	;metacyc	CPD-8647;	;reaxys	776080
chebi:95125				4-[(5S,10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid		402.525	C24H34O5	OHXPGWPVLFPUSM-IWYXHJQRSA-N	InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13?,14-,16+,17?,18?,22?,23-,24+/m0/s1	CC(CCC(=O)O)[C@H]1CCC2[C@@]1(C(=O)CC3C2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C		chebi:3098		lincs	LSM-6391;	;formula	C24H34O5
chebi:52036				DRAQ5 dye		C22H28N4O4	InChI=1S/C22H28N4O4/c1-25(2)11-9-23-13-5-7-15(27)19-17(13)21(29)20-16(28)8-6-14(18(20)22(19)30)24-10-12-26(3)4/h5-8,23-24,27-28H,9-12H2,1-4H3	412.48210	WPCPGQDHWVUSRS-UHFFFAOYSA-N	CN(C)CCNc1ccc(O)c2C(=O)c3c(NCCN(C)C)ccc(O)c3C(=O)c12	1,5-bis{[2-(dimethylamino)ethyl]amino}-4,8-dihydroxyanthracene-9,10-dione		chebi:37484		formula	C22H28N4O4
chebi:112311				2-(2-furanyl)-5-methyl-6-(phenylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one		CC1=C(C(=O)N2C(=N1)N=C(N2)C3=CC=CO3)CC4=CC=CC=C4	InChI=1S/C17H14N4O2/c1-11-13(10-12-6-3-2-4-7-12)16(22)21-17(18-11)19-15(20-21)14-8-5-9-23-14/h2-9H,10H2,1H3,(H,18,19,20)	C17H14N4O2	306.319	HLBWUJDFCJIZEO-UHFFFAOYSA-N				lincs	LSM-23723;	;formula	C17H14N4O2
chebi:126909				1-[(3aS,4R,9bR)-4-(hydroxymethyl)-8-(2-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(4-morpholinyl)ethanone		C26H33N3O4	451.559	InChI=1S/C26H33N3O4/c1-27-22-8-7-18(19-5-3-4-6-24(19)32-2)15-21(22)26-20(23(27)17-30)9-10-29(26)25(31)16-28-11-13-33-14-12-28/h3-8,15,20,23,26,30H,9-14,16-17H2,1-2H3/t20-,23+,26-/m1/s1	OXMSRAULPZXQDR-UVWWXKGLSA-N	CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CC=CC=C4OC)C(=O)CN5CCOCC5)CO				lincs	LSM-38472;	;formula	C26H33N3O4
chebi:84893				ethyl (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate		358.55730	ethyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(=O)OCC	GSQAHNYZLWNWEB-QXPWYRSVSA-N	C24H38O2	InChI=1S/C24H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h8-9,11-12,14-15,17-18,20-21H,3-7,10,13,16,19,22-23H2,1-2H3/b9-8-,12-11-,15-14-,18-17-,21-20-		chebi:13209		reaxys	1715959;	;formula	C24H38O2
chebi:79457				11beta-Hydroxy-5alpha-androstan-17-one		InChI=1S/C19H30O2/c1-18-10-4-3-5-12(18)6-7-13-14-8-9-16(21)19(14,2)11-15(20)17(13)18/h12-15,17,20H,3-11H2,1-2H3/t12-,13+,14+,15+,17-,18+,19+/m1/s1	290.44030	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CCC2=O	GATQSSNSIBFJTG-CUGOLFLRSA-N	C19H30O2				kegg	C14932;	;formula	C19H30O2
chebi:113400				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)8-5-9-31-13-21(28-29-31)16-35-22(17)14-30(3)12-19-6-4-7-20(10-19)24(25,26)27/h4,6-7,10,13,17-18,22,33H,5,8-9,11-12,14-16H2,1-3H3/t17-,18+,22+/m1/s1	KWAFQNIHTBJTFB-FGSXEWAUSA-N	C24H34F3N5O3	497.555	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-24810;	;formula	C24H34F3N5O3
chebi:16384		chebi:31333	chebi:12867	chebi:10717	chebi:27064		trans-5-O-caffeoyl-D-quinic acid		Caffeoyl quinic acid	trans-Neochlorogenic acid	(1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid	CWVRJTMFETXNAD-NXLLHMKUSA-N	354.30870	[H][C@]1(O)[C@H](O)C[C@@](O)(C[C@H]1OC(=O)\\C=C\\c1ccc(O)c(O)c1)C(O)=O	InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1	Neochlorogenate	C16H18O9	1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid	trans-5-O-Caffeoyl-D-quinate	Neochlorogenic acid		chebi:36087	chebi:36123		cas	202650-88-2	906-33-2;	;kegg	C17147;	;pmid	24619353	19022950	24079179	24842397;	;formula	C16H18O9;	;reaxys	3039251
chebi:85209				12-hydroxyoctadecanoyl-CoA		MPIAMAMOXFUBTE-FWBOWLIOSA-N	1049.99500	12-hydroxystearoyl-coenzyme A	C39H70N7O18P3S	CCCCCCC(O)CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C39H70N7O18P3S/c1-4-5-6-13-16-27(47)17-14-11-9-7-8-10-12-15-18-30(49)68-22-21-41-29(48)19-20-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27?,28-,32-,33-,34+,38-/m1/s1	12-hydroxystearoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(12-hydroxyoctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	12-hydroxyoctadecanoyl-coenzyme A		chebi:33184	chebi:61902		pmid	21193570;	;formula	C39H70N7O18P3S
chebi:68165				(+)-(8S,8'R)-4,4'-dihydroxy-3-methoxylignan		JXMPPMXQQGPEPV-KGLIPLIRSA-N	C19H24O3	InChI=1S/C19H24O3/c1-13(10-15-4-7-17(20)8-5-15)14(2)11-16-6-9-18(21)19(12-16)22-3/h4-9,12-14,20-21H,10-11H2,1-3H3/t13-,14+/m1/s1	300.39210	COc1cc(C[C@H](C)[C@H](C)Cc2ccc(O)cc2)ccc1O	4-[(2S,3R)-4-(4-hydroxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol		chebi:25235		pmid	21627109;	;formula	C19H24O3;	;reaxys	21646970
chebi:81315				Curcumin diglucoside		COc1cc(\\C=C\\C(=O)\\C=C(O)\\C=C\\c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C33H40O16	HQRWPYNQQYEQRQ-ORWZVCRDSA-N	692.66110	InChI=1S/C33H40O16/c1-44-22-11-16(5-9-20(22)46-32-30(42)28(40)26(38)24(14-34)48-32)3-7-18(36)13-19(37)8-4-17-6-10-21(23(12-17)45-2)47-33-31(43)29(41)27(39)25(15-35)49-33/h3-13,24-36,38-43H,14-15H2,1-2H3/b7-3+,8-4+,18-13-/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33-/m1/s1				kegg	C17750;	;formula	C33H40O16
chebi:61703				nonclassic icosanoid		nonclassic eicosanoids	nonclassical eicosanoid	nonclassical icosanoids	nonclassic icosanoids	nonclassical eicosanoids	nonclassical icosanoid		chebi:23899		pmid	10477044;	;formula	
chebi:93160				(3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-yl-2-indolyl]-3,5-dihydroxy-6-heptenoic acid		FJLGEFLZQAZZCD-RTBURBONSA-N	411.467	InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/t18-,19-/m1/s1	CC(C)N1C2=CC=CC=C2C(=C1C=C[C@H](C[C@H](CC(=O)O)O)O)C3=CC=C(C=C3)F	C24H26FNO4				lincs	LSM-3475;	;formula	C24H26FNO4
chebi:9228				Spinasaponin A		794.967	InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t21-,22+,23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,34-,35+,39-,40+,41+,42-/m0/s1	Spinasaponin A	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O	C42H66O14	BQPYEFAVIPEQIK-CGCSGISQSA-N				cas	25406-56-8;	;kegg	C08984;	;knapsack	C00003554;	;formula	C42H66O14
chebi:75503				1-decanoyl-sn-glycerol		MG(10:0/0:0/0:0)	InChI=1S/C13H26O4/c1-2-3-4-5-6-7-8-9-13(16)17-11-12(15)10-14/h12,14-15H,2-11H2,1H3/t12-/m0/s1	LKUNXBRZDFMZOK-LBPRGKRZSA-N	CCCCCCCCCC(=O)OC[C@@H](O)CO	(2S)-glyceryl decanoate	1-decanoyl-sn-glycerol	(2S)-2,3-dihydroxypropyl decanoate	246.34310	1-capryl-sn-glycerol	C13H26O4		chebi:75547	chebi:64683		formula	C13H26O4
chebi:94014				(2S,4S)-4-tert-butyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid		320.381	CC(C)(C)[C@H]1C[C@H](OC(=C1)C(=O)O)OCC2=CC=C(C=C2)CO	InChI=1S/C18H24O5/c1-18(2,3)14-8-15(17(20)21)23-16(9-14)22-11-13-6-4-12(10-19)5-7-13/h4-8,14,16,19H,9-11H2,1-3H3,(H,20,21)/t14-,16+/m1/s1	C18H24O5	VAMSGMZUBSWVBG-ZBFHGGJFSA-N		chebi:22743		lincs	LSM-4603;	;formula	C18H24O5
chebi:108495				1,4-dimethyl-6-nitro-9H-carbazole		OEENCKLKSYVWPU-UHFFFAOYSA-N	240.258	CC1=C2C3=C(C=CC(=C3)[N+](=O)[O-])NC2=C(C=C1)C	InChI=1S/C14H12N2O2/c1-8-3-4-9(2)14-13(8)11-7-10(16(17)18)5-6-12(11)15-14/h3-7,15H,1-2H3	C14H12N2O2				lincs	LSM-19871;	;formula	C14H12N2O2
chebi:59135				4-isocyanato-4'-methyldiphenylmethane		Cc1ccc(Cc2ccc(cc2)N=C=O)cc1	InChI=1S/C15H13NO/c1-12-2-4-13(5-3-12)10-14-6-8-15(9-7-14)16-11-17/h2-9H,10H2,1H3	UZOVYGYOLBIAJR-UHFFFAOYSA-N	C15H13NO	223.26980	IMDM	1-isocyanato-4-(4-methylbenzyl)benzene				pmid	3810654;	;formula	C15H13NO
chebi:117807				N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		InChI=1S/C30H45N3O6S/c1-21-10-13-26(14-11-21)40(36,37)31-25-12-15-28-27(17-25)30(35)33(23(3)20-34)18-22(2)29(19-32(5)6)38-16-8-7-9-24(4)39-28/h10-15,17,22-24,29,31,34H,7-9,16,18-20H2,1-6H3/t22-,23+,24+,29-/m1/s1	C30H45N3O6S	575.762	PRCUBQSECBZBSK-CAFXQFFASA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-29256;	;formula	C30H45N3O6S
chebi:92973				(1-methyl-3-indolyl)-diphenyl-sulfanylidenephosphorane		CN1C=C(C2=CC=CC=C21)P(=S)(C3=CC=CC=C3)C4=CC=CC=C4	InChI=1S/C21H18NPS/c1-22-16-21(19-14-8-9-15-20(19)22)23(24,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16H,1H3	URKGXOWAJDCVER-UHFFFAOYSA-N	347.415	C21H18NPS				lincs	LSM-3238;	;formula	C21H18NPS
chebi:50392				atrolactic acid		CC(O)(C(O)=O)c1ccccc1	2-Hydroxy-2-phenylpropionic acid	alpha-hydroxy-alpha-methylbenzeneacetic acid	alpha-hydroxy-alpha-phenylpropionic acid	alpha-methylmandelic acid	InChI=1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)	C9H10O3	2-hydroxy-2-phenylpropanoic acid	NWCHELUCVWSRRS-UHFFFAOYSA-N	2-Phenyllactic acid	166.17390		chebi:49302		beilstein	2208528;	;cas	515-30-0;	;formula	C9H10O3
chebi:82886				(R)-miconazole nitrate		InChI=1S/C18H14Cl4N2O.HNO3/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4)/t18-;/m0./s1	1-[(2R)-2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole nitrate	C18H15Cl4N3O4	MCCACAIVAXEFAL-FERBBOLQSA-N	O[N+]([O-])=O.Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1	479.14100				reaxys	22828327;	;formula	C18H15Cl4N3O4
chebi:58603				lipid IVA(4-)		CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O	C68H126N2O23P2	lipid IVA	InChI=1S/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)/p-4/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1	2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-4-O-phosphonato-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphonato-alpha-D-glucopyranose	1401.67520	KVJWZTLXIROHIL-QDORLFPLSA-J				formula	C68H126N2O23P2
chebi:104851				1-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C30H41F3N4O5	594.667	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CNC	JTLOVMZMVDHICP-WFQVPWNOSA-N	InChI=1S/C30H41F3N4O5/c1-19-17-37(20(2)18-38)28(39)25-15-24(36-29(40)35-23-10-8-22(9-11-23)30(31,32)33)12-13-26(25)42-21(3)7-5-6-14-41-27(19)16-34-4/h8-13,15,19-21,27,34,38H,5-7,14,16-18H2,1-4H3,(H2,35,36,40)/t19-,20+,21-,27-/m0/s1		chebi:24995		lincs	LSM-16214;	;formula	C30H41F3N4O5
chebi:70075				Stachyline A, (E and Z)-		235.27900	RYDLTTLOGVZOMQ-CYBMUJFWSA-N	C13H17NO3	InChI=1S/C13H17NO3/c1-10(2)13(15)9-17-12-5-3-11(4-6-12)7-8-14-16/h3-6,8,13,15-16H,1,7,9H2,2H3/t13-/m1/s1	(E/Z)-(2S)-1-[4-(2-hydroxyiminoethyl)phenoxy]-3-methylbut-3-en-2-ol	CC(=C)[C@H](O)COc1ccc(CC=NO)cc1		chebi:35618		pmid	21162532;	;formula	C13H17NO3
chebi:98277				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-methylsulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-benzylacetamide		412.502	CS(=O)(=O)N1C[C@H](COC[C@@H]2[C@@H]1CC[C@@H](O2)CC(=O)NCC3=CC=CC=C3)O	CRYMYAPOZVNFQJ-ZJPYXAASSA-N	C19H28N2O6S	InChI=1S/C19H28N2O6S/c1-28(24,25)21-11-15(22)12-26-13-18-17(21)8-7-16(27-18)9-19(23)20-10-14-5-3-2-4-6-14/h2-6,15-18,22H,7-13H2,1H3,(H,20,23)/t15-,16-,17+,18-/m1/s1				lincs	LSM-9656;	;formula	C19H28N2O6S
chebi:53707				polyisocyanide macromolecule		(CNR)n	polyisocyanides	poly(isocyanide)s	polyisocyanide				formula	(CNR)n
chebi:34192				2',5'-dichlorobiphenyl-3-ol		239.09672	2',5'-Dichloro-3-biphenylol	2',5'-Dichloro-3-hydroxybiphenyl	2',5'-dichloro-[1,1'-biphenyl]-3-ol	C12H8Cl2O	InChI=1S/C12H8Cl2O/c13-9-4-5-12(14)11(7-9)8-2-1-3-10(15)6-8/h1-7,15H	MRRLNQOPCMALNK-UHFFFAOYSA-N	Oc1cccc(c1)-c1cc(Cl)ccc1Cl	2',5'-Dichloro-(1,1'-biphenyl)-3-ol		chebi:23697		beilstein	1875685;	;cas	53905-29-6;	;kegg	C14734;	;formula	C12H8Cl2O
chebi:36898				diiodide(.1-)		253.80894	I2(.-)	InChI=1S/I2/c1-2/q-1	diiodide(.1-)	UFBYUGJUYILLQW-UHFFFAOYSA-N	[I2](.-)	I2	I[I-]		chebi:36891		formula	I2
chebi:74442				(23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA		3-oxo-C38:5(omega-3)-CoA	ZEEUUVSXEIWXBC-YGXFSRDHSA-N	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C59H98N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,45-46,48,52-54,58,70-71H,4,7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/b6-5-,9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1	(23Z,26Z,29Z,32Z,35Z)-3-ketooctatriacontapentaenoyl-CoA	1318.43200	(23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-coenzyme A	(23Z,26Z,29Z,32Z,35Z)-3-ketooctatriacontapentaenoyl-coenzyme A	23cis,26cis,29cis,32cis,35cis-3-oxooctatriacontapentaenoyl-coenzyme A	23cis,26cis,29cis,32cis,35cis-3-oxooctatriacontapentaenoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(23Z,26Z,29Z,32Z,35Z)-3-oxooctatriaconta-23,26,29,32,35-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	C59H98N7O18P3S		chebi:15489	chebi:61910	chebi:51006		formula	C59H98N7O18P3S
chebi:18049		chebi:26146	chebi:14841	chebi:8238	chebi:45123		piperidine		piperidine	pentamethyleneamine	Hexahydropyridine	Piperidine	85.14750	pip	Azacyclohexane	pentamethylenimine	C5H11N	azinane	NQRYJNQNLNOLGT-UHFFFAOYSA-N	pentamethyleneimine	InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2	C1CCNCC1	cyclopentimine		chebi:32863		wikipedia	Piperidine;	;pdbechem	PIP;	;kegg	C01746;	;hmdb	HMDB34301;	;formula	C5H11N;	;cas	110-89-4;	;metacyc	PIPERIDINE;	;reaxys	102438;	;pmid	12355363
chebi:117923				N-[(2R,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(2-pyridinyl)acetamide		C17H27N3O5S	InChI=1S/C17H27N3O5S/c1-2-26(23,24)19-10-8-14-6-7-15(16(12-21)25-14)20-17(22)11-13-5-3-4-9-18-13/h3-5,9,14-16,19,21H,2,6-8,10-12H2,1H3,(H,20,22)/t14-,15+,16-/m0/s1	385.480	CCS(=O)(=O)NCC[C@@H]1CC[C@H]([C@@H](O1)CO)NC(=O)CC2=CC=CC=N2	ATYYOVKYGVPSBZ-XHSDSOJGSA-N				lincs	LSM-29372;	;formula	C17H27N3O5S
chebi:35016				Tiapamil		C26H37NO8S2	555.707	COc1ccc(CCN(C)CCCC2(c3ccc(OC)c(OC)c3)S(=O)(=O)CCCS2(=O)=O)cc1OC	ZROUQTNYPCANTN-UHFFFAOYSA-N	InChI=1S/C26H37NO8S2/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5/h8-11,18-19H,6-7,12-17H2,1-5H3	Tiapamil				cas	57010-31-8;	;kegg	C13765;	;formula	C26H37NO8S2
chebi:37793				amino sulfonic acid		amino sulfonic acids	aminosulfonic acid	aminosulfonic acids		chebi:33551		formula	
chebi:44237				N-butylbenzenesulfonamide		N-butylbenzenesulfonamide	N-(n-Butyl)benzenesulfonamide	C10H15NO2S	Benzenesulfonic acid butyl amide	InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3	Plastomoll BMB	213.29700	Dellatol BBS	IPRJXAGUEGOFGG-UHFFFAOYSA-N	CCCCNS(=O)(=O)c1ccccc1		chebi:35358		pdbechem	NBB;	;formula	C10H15NO2S;	;cas	3622-84-2;	;patent	WO2006081994	CA2596618;	;pmid	17369196	8512189	22789816	22824510	16783690;	;reaxys	2725965
chebi:17602		chebi:40037	chebi:20395	chebi:1856	chebi:12001		4-aminophenol		4-Aminobenzenol	p-hydroxyaniline	4-Aminophenol	InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2	p-Aminophenol	4-AMINOPHENOL	4-Hydroxyaniline	C6H7NO	109.12592	4-aminophenol	Nc1ccc(O)cc1	PLIKAWJENQZMHA-UHFFFAOYSA-N		chebi:28829		wikipedia	4-Aminophenol;	;um-bbd_compid	c0090;	;pdbechem	4NL;	;kegg	C02372;	;formula	C6H7NO;	;beilstein	385836;	;metacyc	CPD-259;	;pmid	1395635	22770225	7179289	11304127;	;cas	123-30-8;	;hmdb	HMDB01169;	;gmelin	2926;	;reaxys	385836
chebi:50398				succinamic acid		4-amino-4-oxobutanoic acid	succinic acid monoamide	JDVPQXZIJDEHAN-UHFFFAOYSA-N	NC(=O)CCC(O)=O	InChI=1S/C4H7NO3/c5-3(6)1-2-4(7)8/h1-2H2,(H2,5,6)(H,7,8)	C4H7NO3	117.10332		chebi:35735		cas	638-32-4;	;reaxys	1754021;	;formula	C4H7NO3
chebi:116111				N-(2-methoxyphenyl)-5-methyl-3-[(2-methylphenyl)methyl]-4-oxo-6-thieno[2,3-d]pyrimidinecarboxamide		CC1=CC=CC=C1CN2C=NC3=C(C2=O)C(=C(S3)C(=O)NC4=CC=CC=C4OC)C	419.498	InChI=1S/C23H21N3O3S/c1-14-8-4-5-9-16(14)12-26-13-24-22-19(23(26)28)15(2)20(30-22)21(27)25-17-10-6-7-11-18(17)29-3/h4-11,13H,12H2,1-3H3,(H,25,27)	ZTRWCLRJZHJKAF-UHFFFAOYSA-N	C23H21N3O3S				lincs	LSM-27567;	;formula	C23H21N3O3S
chebi:50289				sapphyrin PCI-2050		CCc1c(C)c2[nH]c1cc1nc(cc3[nH]c(cc4nc(cc5[nH]c2c(C)c5CC)c(C)c4CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c(CC)c3CC)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c1C	NQHACGPFRLPMPV-NBYSHALXSA-N	InChI=1S/C72H111N7O16/c1-13-55-53(7)69-70-54(8)56(14-2)64(77-70)48-62-52(6)60(20-18-26-95-72(81)79(23-29-88-41-45-92-37-33-84-11)24-30-89-42-46-93-38-34-85-12)68(74-62)50-66-58(16-4)57(15-3)65(75-66)49-67-59(51(5)61(73-67)47-63(55)76-69)19-17-25-94-71(80)78(21-27-86-39-43-90-35-31-82-9)22-28-87-40-44-91-36-32-83-10/h47-50,75-77H,13-46H2,1-12H3/b61-47-,62-48-,63-47-,64-48-,65-49-,66-50-,67-49-,68-50-,70-69-	C72H111N7O16	[(6Z,11Z,15Z,20Z)-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentaazahexacyclo[20.2.1.1(2,5).1(7,10).1(12,15).1(17,20)]nonacosa-1(24),2,4,6,8,10(28),11,13,15,17(26),18,20,22-tridecaene-9,18-diyl]dipropane-3,1-diyl bis(bis{2-[2-(2-methoxyethoxy)ethoxy]ethyl}carbamate)	1330.68932				formula	C72H111N7O16
chebi:130658				1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C38H48N4O9/c1-24-18-42(25(2)21-43)37(44)30-16-28(39-38(45)40-29-10-13-33-35(17-29)50-23-48-33)9-12-31(30)51-26(3)7-5-6-14-46-36(24)20-41(4)19-27-8-11-32-34(15-27)49-22-47-32/h8-13,15-17,24-26,36,43H,5-7,14,18-23H2,1-4H3,(H2,39,40,45)/t24-,25+,26+,36-/m0/s1	ITDNMFIUSPAAPJ-JNVQPCQUSA-N	C38H48N4O9	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC6=C(C=C5)OCO6	704.811		chebi:24995		lincs	LSM-42207;	;formula	C38H48N4O9
chebi:84214				9-decenoyl-CoA(4-)		BDHWPVPKCWWQPF-HSJNEKGZSA-J	915.73800	InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h4,18-20,24-26,30,41-42H,1,5-17H2,2-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/t20-,24-,25-,26+,30-/m1/s1	C31H48N7O17P3S	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCC=C	9-decenoyl-coenzyme A(4-)	9-decenoyl-CoA		chebi:77632	chebi:90546		formula	C31H48N7O17P3S
chebi:118523				4-fluoro-N-[2-[(2R,5S,6R)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]benzamide		454.489	DCOUIHVSHDCYLI-NEWSRXKRSA-N	InChI=1S/C21H24F2N2O5S/c22-15-7-5-14(6-8-15)21(27)24-12-11-16-9-10-18(19(13-26)30-16)25-31(28,29)20-4-2-1-3-17(20)23/h1-8,16,18-19,25-26H,9-13H2,(H,24,27)/t16-,18+,19+/m1/s1	C21H24F2N2O5S	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)C2=CC=C(C=C2)F)CO)NS(=O)(=O)C3=CC=CC=C3F				lincs	LSM-29972;	;formula	C21H24F2N2O5S
chebi:29320				calcium(0)		OYPRJOBELJOOCE-UHFFFAOYSA-N	Ca	40.07800	calcium	Can	calcium(0)	[Ca]	InChI=1S/Ca	Ca(0)				cas	7440-70-2;	;beilstein	4241647;	;gmelin	16277;	;formula	Ca
chebi:59692				cycrimine		alpha-cyclopentyl-alpha-phenyl-1-piperidinepropanol	1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol	C19H29NO	287.43970	InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2	cycrimine	cycriminum	cicrimina	(+-)-cycrimine	OC(CCN1CCCCC1)(C1CCCC1)c1ccccc1	SWRUZBWLEWHWRI-UHFFFAOYSA-N		chebi:26878		wikipedia	Cycrimine;	;beilstein	245788;	;formula	C19H29NO;	;cas	77-39-4;	;drugbank	DB00942;	;pmid	2573609;	;reaxys	245788
chebi:71532				N(2)-[acetamido(1H-imidazol-4-yl)acetyl]-L-Glu-L-Ser-Gly-L-Pro-L-Val-NH2		C27H42N10O9	KVRPBYJDMPIPAL-AAGVKZCPSA-N	CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)C(NC(C)=O)c1c[nH]cn1)C(N)=O	InChI=1S/C27H42N10O9/c1-13(2)21(23(29)42)36-26(45)18-5-4-8-37(18)20(41)10-31-24(43)17(11-38)35-25(44)15(6-7-19(28)40)34-27(46)22(33-14(3)39)16-9-30-12-32-16/h9,12-13,15,17-18,21-22,38H,4-8,10-11H2,1-3H3,(H2,28,40)(H2,29,42)(H,30,32)(H,31,43)(H,33,39)(H,34,46)(H,35,44)(H,36,45)/t15-,17-,18-,21-,22?/m0/s1	650.68400	N(2)-[acetamido(1H-imidazol-4-yl)acetyl]-L-glutaminyl-L-serylglycyl-L-prolyl-L-valinamide		chebi:48545		pmid	9506942;	;formula	C27H42N10O9
chebi:41660				N(6)-(3,5-dimethoxybenzyl)-N(6)-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine		340.37994	N~6~-(3,5-dimethoxybenzyl)-N~6~-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine	C17H20N6O2	2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]PYRIDO[2,3-D]PYRIMIDINE				pdbechem	COQ;	;formula	C17H20N6O2
chebi:91224				S3I-201		C16H15NO7S	NSC-74859	365.360	InChI=1S/C16H15NO7S/c1-10-2-5-12(6-3-10)25(22,23)24-9-15(19)17-11-4-7-13(16(20)21)14(18)8-11/h2-8,18H,9H2,1H3,(H,17,19)(H,20,21)	HWNUSGNZBAISFM-UHFFFAOYSA-N	C(=O)(C1=C(C=C(C=C1)NC(=O)COS(C2=CC=C(C=C2)C)(=O)=O)O)O	NSC 74859	S31-201	2-hydroxy-4-{2-[(4-methylbenzene-1-sulfonyl)oxy]acetamido}benzoic acid		chebi:48470	chebi:25389	chebi:83351		cas	501919-59-1;	;lincs	LSM-6243;	;reaxys	15603473;	;formula	C16H15NO7S
chebi:65194				Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/26:0)(2-)		UWNGTCLGBRQASV-AXTQDXTKSA-L	InChI=1S/C62H121NO24P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(65)63-43(44(64)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)41-82-88(78,79)87-61-57(76)53(72)52(71)56(75)60(61)85-62-58(77)48(67)47(66)45(84-62)42-83-89(80,81)86-59-54(73)50(69)49(68)51(70)55(59)74/h43-45,47-62,64,66-77H,3-42H2,1-2H3,(H,63,65)(H,78,79)(H,80,81)/p-2/t43-,44+,45+,47+,48-,49-,50-,51+,52+,53+,54+,55+,56-,57+,58-,59-,60+,61+,62?/m0/s1	1324.54810	C62H119NO24P2	(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphinato)-D-mannopyranosyl]oxy}cyclohexyl phosphate	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC		chebi:62715	chebi:65230		formula	C62H119NO24P2
chebi:78012				1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol		426.14600	C17H18Br2N2O	InChI=1S/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3	CN(C)CC(O)Cn1c2ccc(Br)cc2c2cc(Br)ccc12	XUBJEDZHBUPBKL-UHFFFAOYSA-N	1-(3,6-dibromo-9H-carbazol-9-yl)-3-(dimethylamino)propan-2-ol		chebi:35681		lincs	LSM-1364;	;formula	C17H18Br2N2O
chebi:123724				(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		ZQLCRBSTGDSWQO-HZTMJRFTSA-N	InChI=1S/C30H46N4O4/c1-22-18-34(23(2)21-35)30(36)27-17-26(32(4)5)10-11-28(27)38-24(3)9-7-8-16-37-29(22)20-33(6)19-25-12-14-31-15-13-25/h10-15,17,22-24,29,35H,7-9,16,18-21H2,1-6H3/t22-,23+,24-,29+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	C30H46N4O4	526.712		chebi:24995		lincs	LSM-35166;	;formula	C30H46N4O4
chebi:123096				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		InChI=1S/C23H28N2O7S/c1-30-19-6-4-3-5-14(19)12-24-22(27)11-16-10-18-17-9-15(25-33(2,28)29)7-8-20(17)32-23(18)21(13-26)31-16/h3-9,16,18,21,23,25-26H,10-13H2,1-2H3,(H,24,27)/t16-,18-,21-,23+/m0/s1	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C	C23H28N2O7S	476.545	SVPAUNQWUYQQNC-DJTDUFQSSA-N		chebi:35358		lincs	LSM-34539;	;formula	C23H28N2O7S
chebi:61513				gamma-butyrobetainyl-CoA(3-)		891.69500	gamma-butyrobetainyl-CoA trianion	QAMRRBGWSPTAEJ-SVHODSNWSA-K	gamma-butyrobetaine-CoA	C28H46N8O17P3S	InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-3/t17-,21-,22-,23+,27-/m1/s1	gamma-butyrobetainyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[N+](C)(C)C				formula	C28H46N8O17P3S
chebi:57889				N(5)-(L-1-carboxyethyl)-L-ornithine dizwitterion		DEGCDQUOHKYOQM-WDSKDSINSA-N	204.22360	InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1	N(5)-(L-1-carboxyethyl)-L-ornithine zwitterion	(2S)-2-azaniumyl-5-{[(1S)-1-carboxylatoethyl]azaniumyl}pentanoate	N(5)-[1(S)-1-carboxyethyl]-L-ornithine	C[C@H]([NH2+]CCC[C@H]([NH3+])C([O-])=O)C([O-])=O	C8H16N2O4				formula	C8H16N2O4
chebi:81384				Scopoloside I		CC1C2C(OC11OCC(C)CC1O)C(O)C1C3CC=C4CC(CCC4(C)C3CCC21C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O	933.04120	C45H72O20	RZEWGZBESSWCSV-UHFFFAOYSA-N	InChI=1S/C45H72O20/c1-17-11-26(49)45(58-16-17)18(2)27-38(65-45)31(52)28-21-6-5-19-12-20(7-9-43(19,3)22(21)8-10-44(27,28)4)59-40-36(57)34(55)37(25(15-48)62-40)63-42-39(33(54)30(51)24(14-47)61-42)64-41-35(56)32(53)29(50)23(13-46)60-41/h5,17-18,20-42,46-57H,6-16H2,1-4H3				kegg	C17921;	;formula	C45H72O20
chebi:2678				Amphenone B		CC(=O)C(C)(c1ccc(N)cc1)c1ccc(N)cc1	MKBVGNJXUNEBAL-UHFFFAOYSA-N	Amphenone B	254.328	C16H18N2O	InChI=1S/C16H18N2O/c1-11(19)16(2,12-3-7-14(17)8-4-12)13-5-9-15(18)10-6-13/h3-10H,17-18H2,1-2H3				cas	2686-47-7;	;kegg	C07616;	;formula	C16H18N2O
chebi:7687				O-Methylptelefolonium		316.372	COc1cc(OC)c2[n+](C)c3OC(Cc3c(OC)c2c1)C(C)=C	O-Methylptelefolonium	InChI=1S/C18H22NO4/c1-10(2)14-9-13-17(22-6)12-7-11(20-4)8-15(21-5)16(12)19(3)18(13)23-14/h7-8,14H,1,9H2,2-6H3/q+1	C18H22NO4	GZDGTOJAUNXBGU-UHFFFAOYSA-N				cas	52768-97-5;	;kegg	C10732;	;knapsack	C00002190;	;formula	C18H22NO4
chebi:50001				tetraxenonogold bis(undecafluorodiantimonate)		ZVYVZYPXPBDALA-UHFFFAOYSA-A	[Xe][Au++]([Xe])([Xe])[Xe].F[Sb-](F)(F)(F)(F)[F+][Sb-](F)(F)(F)(F)F.F[Sb-](F)(F)(F)(F)[F+][Sb-](F)(F)(F)(F)F	InChI=1S/Au.20FH.2F.4Sb.4Xe/h;20*1H;;;;;;;;;;/q+2;;;;;;;;;;;;;;;;;;;;;2*+1;4*+4;;;;/p-20	tetraxenonidogold(2+) bis[mu-fluorido-bis(pentafluoridoantimonate)]	AuF22Sb4Xe4	1627.13142	[AuXe4](Sb2F11)2				gmelin	1820159	1820063;	;formula	AuF22Sb4Xe4
chebi:126179				LSM-37746		CN1CCCC(=O)N(C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C	InChI=1S/C23H31N3O5/c1-25-11-4-5-22(27)26(2)15-21-20(29-3)9-7-17(31-21)10-12-30-19-8-6-16(14-24)13-18(19)23(25)28/h6,8,13,17,20-21H,4-5,7,9-12,15H2,1-3H3/t17-,20-,21-/m1/s1	C23H31N3O5	429.510	QFSKOESEFSVCGT-DUXKGJEZSA-N		chebi:24995		lincs	LSM-37746;	;formula	C23H31N3O5
chebi:2819				Argentine		C23H26N4O3	O=C(N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	AILDTIZEPVHXBF-UHFFFAOYSA-N	InChI=1S/C23H26N4O3/c28-21-5-1-3-19-17-7-15(11-26(19)21)9-24(13-17)23(30)25-10-16-8-18(14-25)20-4-2-6-22(29)27(20)12-16/h1-6,15-18H,7-14H2	Argentine	406.478				cas	37551-61-4;	;kegg	C10753;	;knapsack	C00002210;	;formula	C23H26N4O3
chebi:28215		chebi:3971	chebi:23426		cyanidin 3,3',5-tri-O-glucoside		OC[C@H]1O[C@@H](Oc2cc(ccc2O)-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	C33H41O21	Cyanidin 3,5,3'-tri-O-glucoside	ZOEXTKFPTHFWDY-PQFOCHFESA-O	773.66604	5-[3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxychromenylium-2-yl]-2-hydroxyphenyl beta-D-glucopyranoside	InChI=1S/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)49-15-5-11(37)4-14-12(15)6-17(51-33-29(47)26(44)23(41)20(9-36)54-33)30(48-14)10-1-2-13(38)16(3-10)50-32-28(46)25(43)22(40)19(8-35)53-32/h1-6,18-29,31-36,39-47H,7-9H2,(H-,37,38)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1				cas	88110-66-1;	;kegg	C08629;	;knapsack	C00002377;	;formula	C33H41O21
chebi:131577				3'-L-valyl-AMP		InChI=1S/C15H23N6O8P/c1-6(2)8(16)15(23)29-11-7(3-27-30(24,25)26)28-14(10(11)22)21-5-20-9-12(17)18-4-19-13(9)21/h4-8,10-11,14,22H,3,16H2,1-2H3,(H2,17,18,19)(H2,24,25,26)/t7-,8+,10-,11-,14-/m1/s1	3'-O-L-valyladenosine 5'-(dihydrogen phosphate)	3'-O-valyl-AMP	C15H23N6O8P	3'-O-L-valyl-AMP	446.353	3'-O-L-valyladenosine 5'-monophosphate	3'-valyl-AMP	DQPZHRMMHSNFLH-NIXGFCADSA-N	NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]3O		chebi:37096	chebi:35855		reaxys	1059348;	;formula	C15H23N6O8P
chebi:95954				1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea		C28H37N7O5	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)N=N2)[C@@H](C)CO	WYPGSQIBOYUSAK-WATLYSKOSA-N	551.638	InChI=1S/C28H37N7O5/c1-20-15-35(21(2)18-36)27(37)11-7-13-34-16-23(31-32-34)19-39-25(20)17-33(3)28(38)30-22-8-6-9-24(14-22)40-26-10-4-5-12-29-26/h4-6,8-10,12,14,16,20-21,25,36H,7,11,13,15,17-19H2,1-3H3,(H,30,38)/t20-,21-,25-/m0/s1		chebi:24995		lincs	LSM-7333;	;formula	C28H37N7O5
chebi:119226				LSM-30675		SZJJHZGBIZRROX-OSWQYVSFSA-N	C28H35N3O4	InChI=1S/C28H35N3O4/c1-18-14-31(19(2)16-32)28(34)27-26(23-12-8-9-13-24(23)30(27)5)22-11-7-6-10-21(22)17-35-25(18)15-29(4)20(3)33/h6-13,18-19,25,32H,14-17H2,1-5H3/t18-,19+,25+/m0/s1	477.596	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C)C4=CC=CC=C4N2C)[C@H](C)CO		chebi:46867		lincs	LSM-30675;	;formula	C28H35N3O4
chebi:129581				(6S,7S,8S)-8-(hydroxymethyl)-4-(1-oxopropyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		CCC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4	389.448	InChI=1S/C23H23N3O3/c1-2-21(28)25-13-19-23(20(15-27)26(19)22(29)14-25)18-9-7-16(8-10-18)5-6-17-4-3-11-24-12-17/h3-4,7-12,19-20,23,27H,2,13-15H2,1H3/t19-,20-,23+/m1/s1	HIXZTRBEXPKGLV-VIZSFHNOSA-N	C23H23N3O3				lincs	LSM-41132;	;formula	C23H23N3O3
chebi:69469				purpurquinone A		InChI=1S/C21H20O9/c1-4-5-13-7-11-8-15(24)20(3,18(26)21(11,28)19(27)29-13)30-17(25)16-10(2)6-12(22)9-14(16)23/h4-9,19,22-23,27-28H,1-3H3/b5-4+/t19-,20+,21+/m0/s1	C\\C=C\\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)[C@@]2(O)[C@@H](O)O1	C21H20O9	AWAFQUDYYMTSLY-QWOQCBQGSA-N	416.37810	(1S,7R,8aS)-1,8a-dihydroxy-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-6,7,8,8a-tetrahydro-1H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate		chebi:36054	chebi:51689		reaxys	21878452;	;formula	C21H20O9;	;pmid	21879714
chebi:133431				N-acetylalliin(1-)		C8H12NO4S	CCCNUHFRBBIFHO-WJWGPLDTSA-M	218.252	(2R)-2-acetamido-3-[(S)-prop-2-ene-1-sulfinyl]propanoate	InChI=1S/C8H13NO4S/c1-3-4-14(13)5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/p-1/t7-,14-/m0/s1	N-acetylalliin anion	[S@@](C[C@@H](C([O-])=O)NC(=O)C)(CC=C)=O		chebi:59874		formula	C8H12NO4S
chebi:118157				N-[(2S,3S,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		MXCNPCNUBRZJFA-BHYGNILZSA-N	InChI=1S/C19H23ClN2O4/c20-15-4-2-1-3-13(15)10-21-18(24)9-14-7-8-16(17(11-23)26-14)22-19(25)12-5-6-12/h1-4,7-8,12,14,16-17,23H,5-6,9-11H2,(H,21,24)(H,22,25)/t14-,16-,17+/m0/s1	C19H23ClN2O4	C1CC1C(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC=CC=C3Cl	378.851				lincs	LSM-29606;	;formula	C19H23ClN2O4
chebi:84395				amylodextrin				chebi:23652		cas	9005-84-9;	;reaxys	9252180
chebi:112069				1-(2,5-difluorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C30H33F2N5O5/c1-18-15-37(29(39)24-7-5-6-12-33-24)19(2)17-42-26-11-9-21(14-22(26)28(38)36(3)16-27(18)41-4)34-30(40)35-25-13-20(31)8-10-23(25)32/h5-14,18-19,27H,15-17H2,1-4H3,(H2,34,35,40)/t18-,19+,27+/m1/s1	BPZWTLHMBRUMNW-RYTUXRKISA-N	C30H33F2N5O5	581.611	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=N4		chebi:24995		lincs	LSM-23482;	;formula	C30H33F2N5O5
chebi:62796				3-decaprenyl-4-hydroxy-5-methoxybenzoate		3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxy-5-methoxybenzoate	all-trans-3-decaprenyl-4-hydroxy-5-methoxybenzoate	C58H87O4	3-methoxy-4-hydroxy-5-decaprenylbenzoate	COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O)C([O-])=O	InChI=1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/p-1/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+	all-trans-4-hydroxy-3-methoxy-5-decaprenylbenzoate	WCQCNOIKXGNDLX-RDSVHMIISA-M	848.30900	4-hydroxy-3-methoxy-5-decaprenylbenzoate	3-methoxy-4-hydroxy-5-all-trans-decaprenylbenzoate		chebi:24675		formula	C58H87O4
chebi:100631				2-[(1S,3R,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(phenylmethyl)acetamide		C28H29N3O5	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4)CO)CC(=O)NCC5=CC=CC=C5	HYQMBLXITOJPAN-WFHOOFKDSA-N	487.548	InChI=1S/C28H29N3O5/c32-17-25-27-23(14-21(35-25)15-26(33)29-16-18-7-3-1-4-8-18)22-13-20(11-12-24(22)36-27)31-28(34)30-19-9-5-2-6-10-19/h1-13,21,23,25,27,32H,14-17H2,(H,29,33)(H2,30,31,34)/t21-,23+,25+,27-/m1/s1				lincs	LSM-12005;	;formula	C28H29N3O5
chebi:105587				5-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4-pyrazolylidene]methylamino]-1,3-dihydrobenzimidazol-2-one		CC1=C(C=C(C=C1)N2C(=O)C(=CNC3=CC4=C(C=C3)NC(=O)N4)C(=N2)C)C	C20H19N5O2	361.398	InChI=1S/C20H19N5O2/c1-11-4-6-15(8-12(11)2)25-19(26)16(13(3)24-25)10-21-14-5-7-17-18(9-14)23-20(27)22-17/h4-10,21H,1-3H3,(H2,22,23,27)	JQGOEDPJLNBKQF-UHFFFAOYSA-N				lincs	LSM-16950;	;formula	C20H19N5O2
chebi:115239				3-quinuclidinol		3-hydroxyquinuclidine	IVLICPVPXWEGCA-UHFFFAOYSA-N	quinuclidin-3-ol	1-azabicyclo[2.2.2]octan-3-ol	1-Aza-bicyclo[2.2.2]octan-3-ol	C7H13NO	InChI=1S/C7H13NO/c9-7-5-8-3-1-6(7)2-4-8/h6-7,9H,1-5H2	3-hydroxy-1-azabicyclo[2.2.2]octane	OC1C[N@@]2CC[C@H]1CC2	(+-)-3-quinuclidinol	127.18420		chebi:32876	chebi:35681		cas	1619-34-7;	;patent	US2648667;	;pmid	8487254;	;formula	C7H13NO
chebi:125114				4-[4-[(1S,5R)-3-[cyclobutyl(oxo)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]-N,N-dimethylbenzamide		403.518	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)C5CCC5	InChI=1S/C25H29N3O2/c1-27(2)24(29)20-12-8-17(9-13-20)16-6-10-18(11-7-16)23-21-14-28(15-22(23)26-21)25(30)19-4-3-5-19/h6-13,19,21-23,26H,3-5,14-15H2,1-2H3/t21-,22+,23?	C25H29N3O2	CAIRMNGGSRXYSX-AIZNXBIQSA-N				lincs	LSM-36576;	;formula	C25H29N3O2
chebi:74709				Met-Trp		MW	CSCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	N-L-methionyl-L-tryptophan	C16H21N3O3S	XYVRXLDSCKEYES-JSGCOSHPSA-N	335.42100	methionyltryptophan	L-Met-L-Trp	InChI=1S/C16H21N3O3S/c1-23-7-6-12(17)15(20)19-14(16(21)22)8-10-9-18-13-5-3-2-4-11(10)13/h2-5,9,12,14,18H,6-8,17H2,1H3,(H,19,20)(H,21,22)/t12-,14-/m0/s1	Methionyl-tryptophan		chebi:46761		cas	60535-02-6;	;hmdb	HMDB28984;	;reaxys	4884023;	;formula	C16H21N3O3S
chebi:130532				LSM-42081		InChI=1S/C25H31N3O2/c1-2-6-19-8-10-21(11-9-19)25-22-17-27(13-3-4-14-28(22)23(25)18-29)24(30)15-20-7-5-12-26-16-20/h2,5-12,16,22-23,25,29H,3-4,13-15,17-18H2,1H3/t22-,23-,25-/m1/s1	C25H31N3O2	CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CN=CC=C4	GUCNCJYSBNWKMH-VDKIKQQVSA-N	405.533				lincs	LSM-42081;	;formula	C25H31N3O2
chebi:125436				LSM-36927		C39H64O13	740.919	ISUUIOYLCHDFRW-NDHQICDLSA-N	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@]18CCC(OC8)C	InChI=1S/C39H64O13/c1-18-7-12-39(17-47-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18?,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39-/m0/s1				lincs	LSM-36927;	;formula	C39H64O13
chebi:101568				1-[(1R,3S,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea		C31H30F3N3O5	C1CN(CC2=CC=CC=C21)C(=O)C[C@@H]3C[C@H]4[C@@H]([C@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)NC6=CC=C(C=C6)C(F)(F)F	HHNPVBFCYHNCMG-ZVFGGPEJSA-N	InChI=1S/C31H30F3N3O5/c32-31(33,34)20-5-7-21(8-6-20)35-30(40)36-22-9-10-26-24(13-22)25-14-23(41-27(17-38)29(25)42-26)15-28(39)37-12-11-18-3-1-2-4-19(18)16-37/h1-10,13,23,25,27,29,38H,11-12,14-17H2,(H2,35,36,40)/t23-,25+,27+,29-/m0/s1	581.583				lincs	LSM-12931;	;formula	C31H30F3N3O5
chebi:89419				PC(18:4(6Z,9Z,12Z,15Z)/18:2(9Z,12Z))		Phosphatidylcholine(18:4w3/18:2w6)	C44H76NO8P	GPCho(18:4w3/18:2w6)	Phosphatidylcholine(36:6)	InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,26,28,42H,6-7,9,11-13,18-19,24-25,27,29-41H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,23-21-,28-26-/t42-/m1/s1	Phosphatidylcholine(18:4/18:2)	GPCho(18:4/18:2)	PC(18:4/18:2)	PC(18:4n3/18:2n6)	Lecithin	778.052	GPCho(18:4n3/18:2n6)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(36:6)	PC(36:6)	trimethyl(2-{[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium	1-Stearidonoyl-2-linoleoyl-sn-glycero-3-phosphocholine	PC aa C36:6	PC(18:4w3/18:2w6)	PJFKKIKARAUHQB-PMGQXJSISA-N	Phosphatidylcholine(18:4n3/18:2n6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08237;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H76NO8P;	;pmid	24023812
chebi:17202		chebi:43524	chebi:12057	chebi:13373	chebi:12063	chebi:14457	chebi:19271	chebi:5849	chebi:43418	chebi:47501	chebi:43563	chebi:43611	chebi:43475	chebi:13372		IMP		hypoxanthosine 5'-monophosphate	IMP	Inosine monophosphate	InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1	Inosinic acid	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O	inosinic acid	Inosine 5'-phosphate	5'-inosinic acid	5'-Inosinate	C10H13N4O8P	GRSZFWQUAKGDAV-KQYNXXCUSA-N	Inosine 5'-monophosphate	5'-Inosinic acid	5'-Inosine monophosphate	348.20600	5'-IMP	2'-inosine-5'-monophosphate	ribosylhypoxanthine monophosphate		chebi:37021		wikipedia	Inosinic_acid;	;pdbechem	IMP;	;kegg	C00130;	;formula	C10H13N4O8P;	;beilstein	630517;	;metacyc	IMP;	;knapsack	C00007224;	;reaxys	630517;	;cas	131-99-7;	;hmdb	HMDB00175;	;gmelin	528845;	;drugbank	DB04566;	;pmid	7877593
chebi:105117				5-amino-6-[(3-ethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2-ethylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one		KKAUXICVRUIAFH-UHFFFAOYSA-N	InChI=1S/C16H16N4O5S2/c1-3-25-12-8-9(5-6-11(12)21)7-10-13(17)20-15(18-14(10)22)26-16(19-20)27(23,24)4-2/h5-8H,3-4,17H2,1-2H3	CCOC1=CC(=CC2=C(N3C(=NC2=O)SC(=N3)S(=O)(=O)CC)N)C=CC1=O	408.455	C16H16N4O5S2				lincs	LSM-16480;	;formula	C16H16N4O5S2
chebi:77930				undecan-2-ol		undecan-2-ol	Sec-undecyl alcohol	2-Hydroxyundecane	C11H24O	2-hendecanol	XMUJIPOFTAHSOK-UHFFFAOYSA-N	2-undecanol	methyl nonyl carbinol	CCCCCCCCCC(C)O	172.30770	InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3		chebi:24026		cas	1653-30-1;	;hmdb	HMDB30942;	;reaxys	1719795;	;formula	C11H24O;	;pmid	19344182
chebi:50477		chebi:87655		butyrate ester		butanoate ester	CCCC(=O)O[*]	n-butanoate ester	butanoate esters	C4H7O2R	n-butyrate ester	butyrate esters	butyrate ester		chebi:33308	chebi:35748		pmid	23383323;	;formula	C4H7O2R
chebi:77885				nocardicin E(2-)		nocardicin E	NMMOYDKOFASOBV-HKHZIIAMSA-L	InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/p-2/b21-15-/t14-,16+/m0/s1	Oc1ccc(cc1)[C@@H](N1C[C@H](NC(=O)C(=N/[O-])\\c2ccc(O)cc2)C1=O)C([O-])=O	(2R)-(4-hydroxyphenyl)[(3S)-3-{[(2Z)-2-(4-hydroxyphenyl)-2-(oxidoimino)acetyl]amino}-2-oxoazetidin-1-yl]acetate	397.33940	C19H15N3O7		chebi:35757		formula	C19H15N3O7
chebi:72089				phosphatidylserine 42:4(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	C48H85NO10P	phosphatidylserine(42:4)	867.1630	PS(42:4)	PS 42:4		chebi:57262		formula	C48H85NO10P
chebi:28				(R)-linalool		(R)-(-)-Linalool	(R)-linalool	CDOSHBSSFJOMGT-JTQLQIEISA-N	(R)-3,7-dimethyl-1,6-octadien-3-ol	CC(C)=CCC[C@@](C)(O)C=C	(3R)-Linalool	(3R)-3,7-dimethyl-1,6-octadien-3-ol	(-)-3,7-dimethyl-1,6-octadien-3-ol	154.24932	C10H18O	InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1	(3R)-3,7-dimethylocta-1,6-dien-3-ol	(-)-Linalool		chebi:17580		cas	126-91-0;	;kegg	C11388;	;formula	C10H18O;	;lipid_maps_instance	LMPR0102010013;	;beilstein	1721487	4290982;	;reaxys	1721487;	;knapsack	C00003047;	;pmid	18579302
chebi:84928				26-methyloctacosan-1-ol		DWEMLGYUYBDVCM-UHFFFAOYSA-N	C29H60O	CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCO	424.78610	26-methyloctacosan-1-ol	InChI=1S/C29H60O/c1-3-29(2)27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-30/h29-30H,3-28H2,1-2H3		chebi:77396		reaxys	1790071;	;formula	C29H60O
chebi:39460				xi,xi-pilocarpine		InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3	208.25702	QCHFTSOMWOSFHM-UHFFFAOYSA-N	3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one	CCC1C(COC1=O)Cc1cncn1C	C11H16N2O2		chebi:22950		beilstein	86186;	;formula	C11H16N2O2
chebi:27887		chebi:13617	chebi:20754	chebi:2232		6-phospho-beta-D-galactoside		O[C@H]1[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[*])[C@@H]1O	C6H12O9PR	6-Phospho-beta-D-galactoside	259.12780	6-phospho-beta-D-galactosides		chebi:28034		kegg	C03847;	;formula	C6H12O9PR
chebi:132835				naringenin 7-O-beta-D-glucuronide		C21H20O11	448.378	InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13?,16-,17-,18+,19-,21+/m0/s1	BDCRTIDKZGEVEN-DNPGXZAYSA-N	naringenin-7-O-glucuronide	5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid	O1[C@H](C(O)=O)[C@H]([C@H](O)[C@H]([C@@H]1OC=2C=C(C3=C(OC(CC3=O)C=4C=CC(=CC4)O)C2)O)O)O		chebi:38749	chebi:15341		hmdb	HMDB29209;	;reaxys	10398829;	;formula	C21H20O11
chebi:132322				S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine		S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-D-pantetheine 4'-phosphate	InChI=1S/C38H67N2O11PS/c1-22(26-10-11-27-32-28(20-30(43)38(26,27)6)37(5)14-12-25(41)18-24(37)19-29(32)42)8-7-9-23(2)35(47)53-17-16-39-31(44)13-15-40-34(46)33(45)36(3,4)21-51-52(48,49)50/h22-30,32-33,41-43,45H,7-21H2,1-6H3,(H,39,44)(H,40,46)(H2,48,49,50)/t22-,23?,24+,25-,26-,27+,28+,29-,30+,32+,33+,37+,38-/m1/s1	S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestane-26-thioate	C38H67N2O11PS	790.987	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-4'-phosphopantetheine	S-(3,7,12-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine	C(SCCNC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)(=O)C(CCC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@](C[C@@H]2O)([C@@]4([C@@](C[C@@H](CC4)O)(C[C@H]3O)[H])C)[H])[H])(CC1)[H])C)[H])C)C	S-trihydroxycoprostanoyl-4'-phosphopantetheine	trihydroxycoprostanoyl-4'-phosphopantetheine	3,7,12-trihydroxy-5beta-cholestan-26-oyl-4'-phosphopantetheine	FIWSQOCVKNESKS-JWGNTNLOSA-N		chebi:132310		pmid	18799520;	;formula	C38H67N2O11PS
chebi:74512				(17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA		(17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-coenzyme A	InChI=1S/C53H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h8-9,11-12,14-15,17-18,40-42,46-48,52,63-64H,4-7,10,13,16,19-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/b9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	AZSLDHILIKNKKU-CCCQGKLYSA-N	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	1222.30500	C32:4(omega-6)-CoA	C53H90N7O17P3S		chebi:61910	chebi:51006		formula	C53H90N7O17P3S
chebi:38757		chebi:24894	chebi:24889		isoflavones		isoflavones	an isoflavone	[*]c1oc2c([*])c([*])c([*])c([*])c2c(=O)c1-c1c([*])c([*])c([*])c([*])c1[*]		chebi:3992		metacyc	Isoflavones;	;formula	
chebi:84732				sulfohexosyl ceramide(1-)		0.00000	Sulfohexosyl ceramide	[empty]		chebi:58958		
chebi:34114				1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine		CCCCCCCCCCCCCCCCOCC(O)COP([O-])(=O)OCC[N+](C)(C)C	481.647	C24H52NO6P	InChI=1S/C24H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3	VLBPIWYTPAXCFJ-UHFFFAOYSA-N	1-O-Hexadecyl-lyso-sn-glycero-3-phosphocholine	1-O-Hexadecyl-2-lyso-sn-glycero-3-phosphocholine		chebi:64590		kegg	C13903;	;formula	C24H52NO6P
chebi:99959				LSM-11338		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	545.627	C31H35N3O6	APWUXYFXBMGRIO-WURXVLGASA-N	InChI=1S/C31H35N3O6/c1-20-15-34(21(2)17-35)30(36)26-11-7-6-10-25(26)24-9-5-4-8-22(24)18-38-29(20)16-33(3)31(37)32-23-12-13-27-28(14-23)40-19-39-27/h4-14,20-21,29,35H,15-19H2,1-3H3,(H,32,37)/t20-,21-,29-/m0/s1				lincs	LSM-11338;	;formula	C31H35N3O6
chebi:28609		chebi:7248		N-benzoyl-4-methoxyanthranilic acid		271.26806	C15H13NO4	InChI=1S/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)	2-(benzoylamino)-4-methoxybenzoic acid	COc1ccc(C(O)=O)c(NC(=O)c2ccccc2)c1	NZSBJWOTLHVBNU-UHFFFAOYSA-N	2-benzamido-4-methoxybenzoic acid		chebi:22702	chebi:22723	chebi:25384		beilstein	6518079;	;kegg	C04208;	;reaxys	6518079;	;formula	C15H13NO4
chebi:114369				N'-[7-[1-(3-chlorophenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N,N-dimethylmethanimidamide		344.799	QCIDABMIGABSSL-UHFFFAOYSA-N	InChI=1S/C16H17ClN6O/c1-11(24-13-6-4-5-12(17)9-13)14-7-8-18-16-20-15(21-23(14)16)19-10-22(2)3/h4-11H,1-3H3	CC(C1=CC=NC2=NC(=NN12)N=CN(C)C)OC3=CC(=CC=C3)Cl	C16H17ClN6O				lincs	LSM-25829;	;formula	C16H17ClN6O
chebi:125899				(2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[2-(4-morpholinyl)-1-oxoethyl]-2-azetidinecarbonitrile		395.496	InChI=1S/C23H29N3O3/c24-14-20-23(19-8-6-18(7-9-19)17-4-2-1-3-5-17)21(16-27)26(20)22(28)15-25-10-12-29-13-11-25/h4,6-9,20-21,23,27H,1-3,5,10-13,15-16H2/t20-,21+,23-/m0/s1	C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)CN4CCOCC4)CO	FZARLNUCAVCJAO-XJUOHMSHSA-N	C23H29N3O3				lincs	LSM-37466;	;formula	C23H29N3O3
chebi:9592				tiglic acid		C5H8O2	trans-2,3-dimethylacrylic acid	(E)-2,3-Dimethylacrylic acid	trans-2-methyl-2-butenoic acid	(E)-2-methylbut-2-enoic acid	100.11582	InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+	Tiglic acid	UIERETOOQGIECD-ONEGZZNKSA-N	trans-2-methylcrotonic acid	(2E)-2-methylbut-2-enoic acid	methyl methacrylic acid	trans-alpha,beta-dimethylacrylic acid	Tiglinsaeure	[H]\\C(C)=C(\\C)C(O)=O	(E)-2,3-dimethylacrylic acid	(E)-2-methylcrotonic acid		chebi:36432		wikipedia	Tiglic_acid;	;kegg	C08279;	;formula	C5H8O2;	;lipid_maps_instance	LMFA01020030;	;beilstein	1236500;	;metacyc	CPD-7077;	;knapsack	C00001207;	;reaxys	1236500;	;cas	80-59-1;	;hmdb	HMDB01470;	;gmelin	278139;	;pmid	17404818	1368419	6045963	9664709
chebi:100836				2-[(2S,4aS,12aR)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1R)-1-phenylethyl]acetamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]3[C@@H](O2)COC4=C(C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)Cl)C(=O)N3C	UIBIEJVTTJAUBZ-LCBFVJPYSA-N	C30H32ClN3O6S	598.112	InChI=1S/C30H32ClN3O6S/c1-19(20-6-4-3-5-7-20)32-29(35)17-23-11-14-26-28(40-23)18-39-27-15-10-22(16-25(27)30(36)34(26)2)33-41(37,38)24-12-8-21(31)9-13-24/h3-10,12-13,15-16,19,23,26,28,33H,11,14,17-18H2,1-2H3,(H,32,35)/t19-,23+,26+,28+/m1/s1		chebi:35358		lincs	LSM-12210;	;formula	C30H32ClN3O6S
chebi:65006				inositol phosphomannosylinositol phosphophytoceramide		inositol phosphorylmannosylinositol phosphorylphytoceramide	inositol phosphorylmannosylinositol phosphorylphytoceramides	OC([*])[C@@H](O)[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O	inositol phosphomannosylinositol phosphophytoceramides		chebi:62682		
chebi:131478				sphingomyelin d18:1/25:2		sphingomyelin(d18:1/25:2)	C48H93N2O6P	SM(d18:1/25:2)	SM d18:1/25:2	[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*	824.677126		chebi:17636		formula	C48H93N2O6P
chebi:2965				BQ 123		InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m0/s1	BQ 123	VYCMAAOURFJIHD-PJNXIOHISA-N	C31H42N6O7	Cyclo[D-trp-D-asp-L-pro-D-val-L-leu]	610.702	CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C		chebi:23449		cas	136553-81-6;	;kegg	C11587;	;formula	C31H42N6O7
chebi:81634				4-Chrysenecarboxylate		272.29740	InChI=1S/C19H12O2/c20-19(21)17-7-3-5-13-9-10-15-14-6-2-1-4-12(14)8-11-16(15)18(13)17/h1-11H,(H,20,21)	C19H12O2	OC(=O)c1cccc2ccc3c4ccccc4ccc3c12	VIHCWMSLKDZZNU-UHFFFAOYSA-N				kegg	C18283;	;formula	C19H12O2
chebi:69948				Dolabellane analog-8		288.46750	C20H32O	InChI=1S/C20H32O/c1-14(2)16-10-12-19(4)13-18-20(5,21-18)11-6-7-15(3)8-9-17(16)19/h7,16-18H,1,6,8-13H2,2-5H3/b15-7+/t16-,17+,18+,19-,20+/m1/s1	DAWVJYSOOMMDRV-RKSCGOAZSA-N	[H][C@]12C[C@@]3(C)CC[C@H](C(C)=C)[C@]3([H])CCC(C)=CCC[C@]1(C)O2	3,4-epoxy-7,18-dolabelladiene		chebi:32955		pmid	21190330;	;formula	C20H32O
chebi:113570				N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methoxybenzenesulfonamide		491.602	IFPHIOSYEQPMRT-YGKZAACZSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)C)[C@H](C)CO	InChI=1S/C24H33N3O6S/c1-16-13-27(17(2)15-28)24(29)21-12-18(6-11-22(21)33-23(16)14-26(3)4)25-34(30,31)20-9-7-19(32-5)8-10-20/h6-12,16-17,23,25,28H,13-15H2,1-5H3/t16-,17+,23+/m0/s1	C24H33N3O6S		chebi:35358		lincs	LSM-25002;	;formula	C24H33N3O6S
chebi:99955				2-[(2S,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		InChI=1S/C22H27FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-9,12,15,18,20-21,25-26H,10-11,13-14H2,1H3,(H,24,27)/t15-,18+,20+,21+/m1/s1	450.526	YLLZUOSUTCBCJJ-KYPFXXDHSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	C22H27FN2O5S				lincs	LSM-11334;	;formula	C22H27FN2O5S
chebi:125383				1-(4-hydroxyphenyl)ethane-1,2-diol		C8H10O3	VYRWCSXMABWFDW-UHFFFAOYSA-N	C1=CC(=CC=C1C(CO)O)O	InChI=1S/C8H10O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8-11H,5H2	154.164				lincs	LSM-36866;	;formula	C8H10O3
chebi:98887				2-[(2S,4aS,12aS)-8-[[(4-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)Cl)CC(=O)O	458.892	InChI=1S/C23H23ClN2O6/c1-26-18-8-7-16(11-21(27)28)32-20(18)12-31-19-9-6-15(10-17(19)23(26)30)25-22(29)13-2-4-14(24)5-3-13/h2-6,9-10,16,18,20H,7-8,11-12H2,1H3,(H,25,29)(H,27,28)/t16-,18-,20+/m0/s1	SDVZNQMNQVCLRJ-XKGZKEIXSA-N	C23H23ClN2O6				lincs	LSM-10266;	;formula	C23H23ClN2O6
chebi:57710				5,12-dihydroxanthommatin(1-)		5,12-dihydroxanthommatin anion	InChI=1S/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8,23,26H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1	11-(3-azaniumyl-3-carboxylatopropanoyl)-1,5-dihydroxy-12H-pyrido[3,2-a]phenoxazine-3-carboxylate	424.34050	C20H14N3O8	WSRZQBTZCCBWOL-UHFFFAOYSA-M	[NH3+]C(CC(=O)c1cccc2Oc3cc(O)c4nc(cc(O)c4c3Nc12)C([O-])=O)C([O-])=O		chebi:35693		formula	C20H14N3O8
chebi:109968				N-[[(4R,5R)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		InChI=1S/C23H34N2O6S/c1-16-12-25(17(2)14-26)32(28,29)22-10-9-19(18-7-5-6-8-18)11-20(22)31-21(16)13-24(3)23(27)15-30-4/h7,9-11,16-17,21,26H,5-6,8,12-15H2,1-4H3/t16-,17-,21+/m1/s1	C23H34N2O6S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO	GOVSZGQIERTMRS-LZJOCLMNSA-N	466.593		chebi:35618		lincs	LSM-21395;	;formula	C23H34N2O6S
chebi:91978				4,5-dioxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid ethyl ester		CCOC(=O)C1CN(C(=O)C1=O)CC2=CC=CC=C2	261.274	FQMSSTZJKSWSMP-UHFFFAOYSA-N	InChI=1S/C14H15NO4/c1-2-19-14(18)11-9-15(13(17)12(11)16)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3	C14H15NO4		chebi:25801		lincs	LSM-1941;	;formula	C14H15NO4
chebi:16094		chebi:9569	chebi:45922	chebi:15242		thiosulfate(2-)		trioxidosulfidosulfate(2-)	sulfurothioate	thiosulfate ion(2-)	S2O3(2-)	[SO3S](2-)	O3S2	S2O3	Hyposulfite	DHCDFWKWKRSZHF-UHFFFAOYSA-L	thiosulfate	thiosulphate	trioxido-1kappa(3)O-disulfate(S--S)(2-)	[O-]S([S-])(=O)=O	112.13020	Thiosulfate	InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2	TETRATHIONATE				cas	14383-50-7;	;pdbechem	THJ;	;gmelin	2031;	;formula	O3S2
chebi:49209				himachalene		himachalene	C15H24				formula	C15H24
chebi:76505				(3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoyl-CoA(4-)		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	1258.29400	InChI=1S/C55H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,41-44,48-50,54,63,66-67H,4,7,10,13,16,19,22-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t43-,44-,48-,49-,50+,54-/m1/s1	(R)-3-hydroxy-(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4-)	(R)-3-hydroxy-(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-coenzyme A(4-)	(3R)-hydroxy-(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriaconta-16,19,22,25,28,31-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoyl-coenzyme A(4-)	C55H86N7O18P3S	OVNZLBLXWFFQEJ-HLDRNNPKSA-J		chebi:84948	chebi:57319	chebi:65102		formula	C55H86N7O18P3S
chebi:51790				6beta-[(S)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylic acid		285.31724	HGGAKXAHAYOLDJ-ZSJKCOSDSA-N	C12H15NO5S	InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6+,7+,11+/m0/s1	[H][C@@]1(CCCO1)C1=C(N2C(=O)[C@@]([H])([C@H](C)O)[C@@]2([H])S1)C(O)=O	6beta-[(1S)-1-hydroxyethyl]-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylic acid	(5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid		chebi:51788		beilstein	7881905;	;formula	C12H15NO5S
chebi:60730				beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf		beta-D-Ara-(1->2)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara	546.47380	C20H34O17	beta-D-arabinosyl-(1->2)-alpha-D-arabinosyl-(1->5)-alpha-D-arabinosyl-(1->5)-alpha-D-arabinose	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	InChI=1S/C20H34O17/c21-1-5-9(23)15(29)19(34-5)37-16-12(26)6(2-22)35-20(16)32-4-8-11(25)14(28)18(36-8)31-3-7-10(24)13(27)17(30)33-7/h5-30H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+/m1/s1	PJDCJQUYCYVCJH-XDTRJWEISA-N	beta-D-arabinofuranosyl-(1->2)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranose				pmid	12368438;	;formula	C20H34O17
chebi:80820				Eucarvone		CC1=CC=CC(C)(C)CC1=O	150.21760	InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)7-9(8)11/h4-6H,7H2,1-3H3	QNGQIURXCUHNAT-UHFFFAOYSA-N	C10H14O				cas	503-93-5;	;kegg	C16955;	;formula	C10H14O
chebi:125778				N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]cyclopentanecarboxamide		C1CCC(C1)C(=O)NC[C@H]2[C@@H]([C@@H](N2)CO)C3=CC=CC=C3	C17H24N2O2	GKCBGAKXGFCFTF-JYJNAYRXSA-N	InChI=1S/C17H24N2O2/c20-11-15-16(12-6-2-1-3-7-12)14(19-15)10-18-17(21)13-8-4-5-9-13/h1-3,6-7,13-16,19-20H,4-5,8-11H2,(H,18,21)/t14-,15-,16-/m0/s1	288.385				lincs	LSM-37347;	;formula	C17H24N2O2
chebi:121864				5-[[[2-[[2-furanyl(oxo)methyl]amino]phenyl]-oxomethoxy]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylic acid diethyl ester		CCOC(=O)C1=C(NC(=C1C)C(=O)OCC)COC(=O)C2=CC=CC=C2NC(=O)C3=CC=CO3	InChI=1S/C24H24N2O8/c1-4-31-23(29)19-14(3)20(24(30)32-5-2)25-17(19)13-34-22(28)15-9-6-7-10-16(15)26-21(27)18-11-8-12-33-18/h6-12,25H,4-5,13H2,1-3H3,(H,26,27)	C24H24N2O8	IAJGBQVMVUOWET-UHFFFAOYSA-N	468.457				lincs	LSM-33307;	;formula	C24H24N2O8
chebi:32934				tricosane		n-tricosane	C23H48	InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3	CCCCCCCCCCCCCCCCCCCCCCC	FIGVVZUWCLSUEI-UHFFFAOYSA-N	CH3-[CH2]21-CH3	tricosane	324.62722		chebi:83563		beilstein	1756000;	;kegg	C17433;	;formula	C23H48;	;lipid_maps_instance	LMFA11000589;	;cas	638-67-5;	;metacyc	CPD-7947;	;reaxys	1756000;	;knapsack	C00032409;	;pmid	24673591	22439883	22724515	23811454	24687179
chebi:102986				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(3-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]-4-methylbenzenesulfonamide		457.548	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCN3C=C(N=N3)C4=CN=CC=C4	InChI=1S/C22H27N5O4S/c1-16-4-7-19(8-5-16)32(29,30)25-20-9-6-18(31-22(20)15-28)10-12-27-14-21(24-26-27)17-3-2-11-23-13-17/h2-5,7-8,11,13-14,18,20,22,25,28H,6,9-10,12,15H2,1H3/t18-,20-,22-/m1/s1	AGCDJJGGWAFKHW-SYYKKAFVSA-N	C22H27N5O4S				lincs	LSM-14332;	;formula	C22H27N5O4S
chebi:30180				lead(4+)		lead(IV) cation	Pb	InChI=1S/Pb/q+4	lead(4+) ion	lead(4+)	Lead, ion (Pb4+)	Pb(4+)	[Pb+4]	207.20000	TYDJWWAXVOMTQR-UHFFFAOYSA-N				cas	15158-12-0;	;gmelin	7611;	;formula	Pb
chebi:72481				6-bromoharmine		C13H11BrN2O	COc1cc2[nH]c3c(C)nccc3c2cc1Br	InChI=1S/C13H11BrN2O/c1-7-13-8(3-4-15-7)9-5-10(14)12(17-2)6-11(9)16-13/h3-6,16H,1-2H3	6-bromo-7-methoxy-1-methyl-9H-beta-carboline	291.14300	YRYJSDPQWKIQRL-UHFFFAOYSA-N		chebi:35618		reaxys	8490488;	;formula	C13H11BrN2O
chebi:71319				alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc		InChI=1S/C62H104N4O44/c1-14-31(78)38(85)41(88)58(94-14)107-50-29(65-18(5)76)54(93)96-25(12-72)48(50)105-61-45(92)53(35(82)22(9-69)98-61)110-57-30(66-19(6)77)51(108-59-42(89)39(86)32(79)15(2)95-59)49(26(13-73)101-57)106-62-44(91)52(34(81)21(8-68)99-62)109-56-28(64-17(4)75)37(84)46(23(10-70)100-56)104-60-43(90)40(87)47(24(11-71)102-60)103-55-27(63-16(3)74)36(83)33(80)20(7-67)97-55/h14-15,20-62,67-73,78-93H,7-13H2,1-6H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)/t14-,15-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39+,40+,41-,42-,43+,44+,45+,46+,47-,48+,49+,50+,51+,52-,53-,54+,55+,56-,57-,58-,59-,60-,61-,62-/m0/s1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	C62H104N4O44	alpha-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc	OYFWGMYWWQJQKP-CAJNQSLMSA-N	N-acetyl-alpha-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine	1609.48960	GlcNAcalpha-4Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcalpha				pmid	19443021;	;formula	C62H104N4O44
chebi:73331				Ala-Asn-Gln-Ser		A-N-Q-S	C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(O)=O	ANQS	MCGGOMKMWPPXKQ-JBDRJPRFSA-N	L-Ala-L-Asn-L-Gln-L-Ser	C15H26N6O8	InChI=1S/C15H26N6O8/c1-6(16)12(25)20-8(4-11(18)24)14(27)19-7(2-3-10(17)23)13(26)21-9(5-22)15(28)29/h6-9,22H,2-5,16H2,1H3,(H2,17,23)(H2,18,24)(H,19,27)(H,20,25)(H,21,26)(H,28,29)/t6-,7-,8-,9-/m0/s1	L-alanyl-L-asparaginyl-L-glutaminyl-L-serine	418.40230		chebi:48030		formula	C15H26N6O8
chebi:108091				5-[[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione		CCCCCCN1C(=O)C(=CNC2=C(N(N(C2=O)C3=CC=CC=C3)C)C)C(=O)NC1=O	C22H27N5O4	425.482	HICDEVOITSXOSY-UHFFFAOYSA-N	InChI=1S/C22H27N5O4/c1-4-5-6-10-13-26-20(29)17(19(28)24-22(26)31)14-23-18-15(2)25(3)27(21(18)30)16-11-8-7-9-12-16/h7-9,11-12,14,23H,4-6,10,13H2,1-3H3,(H,24,28,31)				lincs	LSM-19468;	;formula	C22H27N5O4
chebi:87333				17beta-hydroxy-5beta-estran-3-one		(5beta,17beta)-17-hydroxyestran-3-one	17beta-hydroxy-19-nor-5beta-androstan-3-one	17beta-hydroxy-5beta-estran-3-one	InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-17,20H,2-10H2,1H3/t11-,13+,14-,15-,16+,17+,18+/m1/s1	RHVBIEJVJWNXBU-XZVKZCCLSA-N	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O	276.41370	C18H28O2		chebi:47788		pmid	21255593;	;formula	C18H28O2;	;reaxys	3204928
chebi:106616				N-[(4S,7S,8S)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		FTTNYZAODGCOSV-PNLZDCPESA-N	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C	459.579	InChI=1S/C25H37N3O5/c1-6-23(29)26-19-10-11-21-20(12-19)25(31)27(4)14-22(32-5)16(2)13-28(17(3)15-33-21)24(30)18-8-7-9-18/h10-12,16-18,22H,6-9,13-15H2,1-5H3,(H,26,29)/t16-,17-,22+/m0/s1	C25H37N3O5		chebi:24995		lincs	LSM-17974;	;formula	C25H37N3O5
chebi:29386				cyclopentasulfur		InChI=1S/S5/c1-2-4-5-3-1	DEVHCWHUQVZNMT-UHFFFAOYSA-N	s1ssss1	160.33000	pentathiolane	S5		chebi:50496		cas	12597-10-3;	;formula	S5
chebi:133640				1-palmitoyl-3-linoleoylglycerol		DAG(16:0/0:0/18:2n6)	3-(hexadecanoyloxy)-2-hydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate	DAG(34:2)	DG(16:0/0:0/18:2)	InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38H,3-10,12,14-16,19-34H2,1-2H3/b13-11-,18-17-	DG(16:0/0:0/18:2(9Z,12Z))	592.934	Diacylglycerol(16:0/0:0/18:2n6)	ZKYDYRLDJZZKEU-BCTRXSSUSA-N	Diacylglycerol(34:2)	1-hexadecanoyl-3-[(9Z,12Z)-octadecadienoyl]-glycerol	DG(16:0/18:2)	Diacylglycerol(16:0/0:0/18:2)	DAG(16:0/0:0/18:2)	Diacylglycerol(16:0/0:0/18:2w6)	C37H68O5	C(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)C(COC(CCCCCCCCCCCCCCC)=O)O	DG(16:0/0:0/18:2n6)	DG(16:0/0:0/18:2w6)	DAG(16:0/0:0/18:2w6)	DG(34:2)		chebi:47777	chebi:85693		hmdb	HMDB56022;	;reaxys	6785947;	;formula	C37H68O5
chebi:78196				monoalkylglycerophosphocholine		monoalkylglycero-3-phosphocholine	C[N+](C)(C)CCOP([O-])(=O)OCC(CO[*])O[*]	C8H19NO6PR		chebi:64611	chebi:36313		formula	C8H19NO6PR
chebi:77133				6-deoxy-6-sulfo-D-fructofuranose(1-)		6-deoxy-6-sulfonato-D-fructofuranose	243.21200	6-deoxy-6-sulfofructose(1-)	6-deoxy-6-sulfo-D-fructofuranose	QTQNAYQDKCBJTC-VRPWFDPXSA-M	C6H11O8S	OCC1(O)O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@@H]1O	InChI=1S/C6H12O8S/c7-2-6(10)5(9)4(8)3(14-6)1-15(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/p-1/t3-,4-,5+,6?/m1/s1		chebi:33554		pmid	24463506;	;formula	C6H11O8S;	;metacyc	CPD-16501
chebi:82002				R1128B		InChI=1S/C18H16O5/c1-2-3-4-9-5-10(19)6-12-15(9)18(23)16-13(17(12)22)7-11(20)8-14(16)21/h5-8,19-21H,2-4H2,1H3	PPZYTBDLRLLDOP-UHFFFAOYSA-N	C18H16O5	312.31660	CCCCc1cc(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c12		chebi:37488		cas	135161-97-6;	;kegg	C18841;	;formula	C18H16O5
chebi:73536				O-ureido-L-serine		InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1	N[C@@H](CONC(N)=O)C(O)=O	ZFLDWYJOQSXISF-REOHCLBHSA-N	163.13200	O-(carbamoylamino)-L-serine	C4H9N3O4		chebi:83822		pmid	20086163	23529730;	;formula	C4H9N3O4;	;reaxys	4179133
chebi:109175				2-amino-1-[2-(4-morpholinyl)ethyl]-3-pyrrolo[3,2-b]quinoxalinecarboxylic acid ethyl ester		CCOC(=O)C1=C(N(C2=NC3=CC=CC=C3N=C12)CCN4CCOCC4)N	JWNKTKKBPANCLR-UHFFFAOYSA-N	C19H23N5O3	369.418	InChI=1S/C19H23N5O3/c1-2-27-19(25)15-16-18(22-14-6-4-3-5-13(14)21-16)24(17(15)20)8-7-23-9-11-26-12-10-23/h3-6H,2,7-12,20H2,1H3				lincs	LSM-20572;	;formula	C19H23N5O3
chebi:97371				LSM-8750		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@@H](C)CO	C32H39N5O5	InChI=1S/C32H39N5O5/c1-19-15-37(20(2)17-38)31(39)30-28(25-13-9-10-14-26(25)36(30)6)24-12-8-7-11-23(24)18-41-27(19)16-35(5)32(40)33-29-21(3)34-42-22(29)4/h7-14,19-20,27,38H,15-18H2,1-6H3,(H,33,40)/t19-,20-,27+/m0/s1	573.684	WBCPGODJHKXDGU-OWOAZTCBSA-N		chebi:46867		lincs	LSM-8750;	;formula	C32H39N5O5
chebi:80392				(-)-vestitol		XRVFNNUXNVWYTI-NSHDSACASA-N	(3R)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol	C16H16O4	InChI=1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m0/s1	COc1ccc([C@@H]2COc3cc(O)ccc3C2)c(O)c1	272.29580		chebi:77002		cas	35878-41-2;	;kegg	C16225;	;knapsack	C00019387;	;reaxys	6068457;	;formula	C16H16O4
chebi:65631				ciliatamide B		N-methyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]octanamide	(R,R)-ciliatamide B	415.56890	CCCCCCCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O	FNPKNWJUFWGJJV-NHCUHLMSSA-N	InChI=1S/C24H37N3O3/c1-3-4-5-6-10-16-22(28)27(2)21(18-19-13-8-7-9-14-19)24(30)26-20-15-11-12-17-25-23(20)29/h7-9,13-14,20-21H,3-6,10-12,15-18H2,1-2H3,(H,25,29)(H,26,30)/t20-,21-/m1/s1	C24H37N3O3	Nalpha-methyl-Nalpha-octanoyl-N-[(3R)-2-oxoazepan-3-yl]-D-phenylalaninamide		chebi:23000	chebi:46895		reaxys	19040123;	;formula	C24H37N3O3;	;pmid	18257536	18788742
chebi:83298				cis-4-dodecyl-2,6-dimethylmorpholine		rel-(2R,6S)-4-dodecyl-2,6-dimethylmorpholine	InChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-17(2)20-18(3)16-19/h17-18H,4-16H2,1-3H3/t17-,18+	CCCCCCCCCCCCN1C[C@H](C)O[C@H](C)C1	C18H37NO	283.49250	meso-4-dodecyl-2,6-dimethylmorpholine	(2R*,6S*)-4-dodecyl-2,6-dimethylmorpholine	SBUKOHLFHYSZNG-HDICACEKSA-N		chebi:83297		cas	106788-55-0;	;formula	C18H37NO
chebi:111307				N,N'-bis(3-phenylpropyl)butanediamide		C22H28N2O2	C1=CC=C(C=C1)CCCNC(=O)CCC(=O)NCCCC2=CC=CC=C2	352.471	InChI=1S/C22H28N2O2/c25-21(23-17-7-13-19-9-3-1-4-10-19)15-16-22(26)24-18-8-14-20-11-5-2-6-12-20/h1-6,9-12H,7-8,13-18H2,(H,23,25)(H,24,26)	WSBDCQQEFPJAKT-UHFFFAOYSA-N		chebi:29348		lincs	LSM-22763;	;formula	C22H28N2O2
chebi:15578		chebi:18537	chebi:178	chebi:10854		(25S)-5beta-spirostan-3beta-ol		(3beta,5beta,25S)-spirostan-3-ol	InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1	(25S)-5beta-Spirostan-3beta-ol	C27H44O3	GMBQZIIUCVWOCD-WWASVFFGSA-N	416.63646	Sarsasapogenin	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2	Parigenin	(25S)-5beta-spirostan-3beta-ol				beilstein	91757;	;cas	126-19-2;	;kegg	C03963;	;knapsack	C00003590;	;formula	C27H44O3
chebi:100717				3-(4-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-[[4-(2-pyridinyl)phenyl]methyl]amino]butyl]urea		508.629	C29H37FN4O3	XSSRKRLNCLGOQF-WENCSYSZSA-N	C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)CC2=CC=C(C=C2)C3=CC=CC=N3)OC	InChI=1S/C29H37FN4O3/c1-21(17-34(22(2)20-35)29(36)32-26-14-12-25(30)13-15-26)28(37-4)19-33(3)18-23-8-10-24(11-9-23)27-7-5-6-16-31-27/h5-16,21-22,28,35H,17-20H2,1-4H3,(H,32,36)/t21-,22+,28+/m1/s1				lincs	LSM-12091;	;formula	C29H37FN4O3
chebi:107854				3-(1H-indol-3-yl)-N-[4-(2-pyrimidinylsulfamoyl)phenyl]propanamide		YYKGAEDBHFUANW-UHFFFAOYSA-N	421.474	C21H19N5O3S	InChI=1S/C21H19N5O3S/c27-20(11-6-15-14-24-19-5-2-1-4-18(15)19)25-16-7-9-17(10-8-16)30(28,29)26-21-22-12-3-13-23-21/h1-5,7-10,12-14,24H,6,11H2,(H,25,27)(H,22,23,26)	C1=CC=C2C(=C1)C(=CN2)CCC(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CC=N4				lincs	LSM-19231;	;formula	C21H19N5O3S
chebi:97626				N-[(2R,4aR,12aR)-5-methyl-2-(2-morpholin-4-yl-2-oxoethyl)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]methanesulfonamide		C21H29N3O7S	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)N4CCOCC4	InChI=1S/C21H29N3O7S/c1-23-17-5-4-15(12-20(25)24-7-9-29-10-8-24)31-19(17)13-30-18-6-3-14(22-32(2,27)28)11-16(18)21(23)26/h3,6,11,15,17,19,22H,4-5,7-10,12-13H2,1-2H3/t15-,17-,19+/m1/s1	VPEDYPFQYJVQKE-SUMDDJOVSA-N	467.538		chebi:35358		lincs	LSM-9005;	;formula	C21H29N3O7S
chebi:61862				3-O-(H2O3P)-beta-D-Glcp-(1->4)-[alpha-L-Rhap-(1->2)]-beta-D-Galp		568.41760	3-O-phosphono-beta-D-glucosyl-(1->4)-[alpha-L-rhamnosyl-(1->2)]-beta-D-galactose	3-P-beta-D-Glcp-(1->4)-[alpha-L-Rhap-(1->2)]-beta-D-Galp	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	3-O-(H2O3P)-beta-D-Glc-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Gal	3-O-phosphono-beta-D-glucopyranosyl-(1->4)-[alpha-L-rhamnopyranosyl-(1->2)]-beta-D-galactopyranose	InChI=1S/C18H33O18P/c1-4-7(21)9(23)10(24)17(31-4)35-15-11(25)13(6(3-20)32-16(15)27)34-18-12(26)14(36-37(28,29)30)8(22)5(2-19)33-18/h4-27H,2-3H2,1H3,(H2,28,29,30)/t4-,5+,6+,7-,8+,9+,10+,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1	FQGHLSPDEKYYQC-XLTMPCPYSA-N	C18H33O18P	6-deoxy-alpha-L-mannopyranosyl-(1->2)-[3-O-phosphono-beta-D-glucopyranosyl-(1->4)]-beta-D-galactopyranose	(Gal)1 (Glc)1 (LRha)1 (P)1	3-P-beta-D-Glc-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Gal				kegg	G07595;	;pmid	7509318;	;formula	C18H33O18P
chebi:76314				trans-2-nonenoyl-CoA		InChI=1S/C30H50N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h9-10,17-19,23-25,29,40-41H,4-8,11-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b10-9+/t19-,23-,24-,25+,29-/m1/s1	C30H50N7O17P3S	905.74100	(E)-non-2-enoyl-CoA	HBLOTZDYPZAZLE-OWQWVSLFSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-non-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	(E)-non-2-enoyl-coenzyme A	CCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	trans-2-nonenoyl-coenzyme A		chebi:50998		formula	C30H50N7O17P3S
chebi:90761				2-deoxy-D-ribofuranose		2-deoxy-D-arabinose	PDWIQYODPROSQH-PYHARJCCSA-N	2-deoxy-D-erythro-pentofuranose	C5H10O4	2-deoxyribose	InChI=1S/C5H10O4/c6-2-4-3(7)1-5(8)9-4/h3-8H,1-2H2/t3-,4+,5?/m0/s1	C(O)[C@H]1OC(O)C[C@@H]1O	134.131	2-deoxy-D-ribose				wikipedia	Deoxyribose;	;pmid	27212641	26506859;	;formula	C5H10O4;	;reaxys	1903434
chebi:61356				alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp		C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-Fuc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc	alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-N-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose	999.91200	C38H65NO29	InChI=1S/C38H65NO29/c1-8-16(45)20(49)25(54)35(58-8)66-30-15(39-10(3)44)34(67-31-19(48)12(5-41)61-37(27(31)56)64-28-13(6-42)60-33(57)24(53)23(28)52)63-14(7-43)29(30)65-38-32(22(51)18(47)11(4-40)62-38)68-36-26(55)21(50)17(46)9(2)59-36/h8-9,11-38,40-43,45-57H,4-7H2,1-3H3,(H,39,44)/t8-,9-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22-,23+,24+,25-,26-,27+,28+,29+,30+,31-,32+,33?,34-,35-,36-,37-,38-/m0/s1	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	NMRXKGQXEFZPHZ-OCQMRBNYSA-N	alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)2				kegg	G06577;	;pmid	9101720;	;formula	C38H65NO29
chebi:31200				Amelometasone		C26H35FO6	Amelometasone				cas	123013-22-9;	;kegg	D01156;	;formula	C26H35FO6
chebi:44758				formylmethyl hexaethylene glycol		20-hydroxy-3,6,9,12,15,18-hexaoxaicosan-1-al	[H]C(=O)COCCOCCOCCOCCOCCOCCO	324.36732	InChI=1S/C14H28O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h1,16H,2-14H2	O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL	CTLLATPOKUEFSQ-UHFFFAOYSA-N	C14H28O8		chebi:61728		pdbechem	P4C;	;formula	C14H28O8
chebi:2485				adenylyl selenate		C10H14N5O10PSe	XCADVMZZFPIERR-KQYNXXCUSA-N	5'-O-[hydroxy(selenonooxy)phosphoryl]adenosine	474.18000	Adenylylselenate	5'-adenylyl selenate	Adenosine-5'-phosphoselenate	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](O)[C@H]1O	InChI=1S/C10H14N5O10PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1		chebi:37096		hmdb	HMDB04112;	;pmid	2545107;	;formula	C10H14N5O10PSe
chebi:78596				21-dehydrocortisone		17alpha-hydroxypregn-4-en-3,11,20-trione-21-al	4-pregnen-17alpha-ol-3,11,20-trione-21-al	InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,11,14-15,18,26H,3-8,10H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1	DJLICGGNASJAQR-ZPOLXVRWSA-N	358.42810	C21H26O5	17-hydroxy-3,11,20-trioxopregn-4-en-21-al	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)C=O		chebi:36885	chebi:47909	chebi:47787	chebi:131565	chebi:36886		reaxys	3170812;	;formula	C21H26O5
chebi:82534				Sudan II		JBTHDAVBDKKSRW-FMQUCBEESA-N	276.33240	C18H16N2O	C.I. Solvent Orange 7	Cc1ccc(\\N=N\\c2c(O)ccc3ccccc23)c(C)c1	InChI=1S/C18H16N2O/c1-12-7-9-16(13(2)11-12)19-20-18-15-6-4-3-5-14(15)8-10-17(18)21/h3-11,21H,1-2H3/b20-19+				cas	3118-97-6;	;kegg	C19526;	;formula	C18H16N2O
chebi:6574				Lupulone		414.579	CC(C)CC(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)=C1O	WPVSVIXDXMNGGN-UHFFFAOYSA-N	InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28,30H,10,13-15H2,1-8H3	C26H38O4	Lupulone				cas	468-28-0;	;kegg	C10706;	;knapsack	C00002701;	;formula	C26H38O4
chebi:100603				(5S,6R,9R)-14-[[cyclopropyl(oxo)methyl]amino]-N-(2-fluorophenyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		526.601	RFBSRVOVWGOAAG-QJMRKGMQSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC=CC=C4F	C28H35FN4O5	InChI=1S/C28H35FN4O5/c1-17-14-33(28(36)31-23-8-6-5-7-22(23)29)18(2)16-38-24-13-20(30-26(34)19-9-10-19)11-12-21(24)27(35)32(3)15-25(17)37-4/h5-8,11-13,17-19,25H,9-10,14-16H2,1-4H3,(H,30,34)(H,31,36)/t17-,18-,25-/m1/s1		chebi:24995		lincs	LSM-11977;	;formula	C28H35FN4O5
chebi:122812				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C24H36F3N3O4	HECXZILGRZYZSJ-WWMYMODYSA-N	487.556	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C	InChI=1S/C24H36F3N3O4/c1-6-7-22(31)28-18-8-9-20-19(12-18)23(32)29(4)14-21(33-5)16(2)13-30(17(3)15-34-20)11-10-24(25,26)27/h8-9,12,16-17,21H,6-7,10-11,13-15H2,1-5H3,(H,28,31)/t16-,17+,21+/m1/s1		chebi:24995		lincs	LSM-34255;	;formula	C24H36F3N3O4
chebi:76041				quercetin 3-O-beta-L-rhamnofuranoside		C21H20O11	OEKUVLQNKPXSOY-ROIIDRTLSA-N	448.37690	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-L-rhamnofuranoside	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-beta-L-mannofuranoside	C[C@H](O)[C@@H]1O[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@@H]1O	InChI=1S/C21H20O11/c1-7(22)18-16(28)17(29)21(31-18)32-20-15(27)14-12(26)5-9(23)6-13(14)30-19(20)8-2-3-10(24)11(25)4-8/h2-7,16-18,21-26,28-29H,1H3/t7-,16-,17+,18-,21+/m0/s1		chebi:76037		reaxys	1359969;	;formula	C21H20O11
chebi:80626				alpha-Fluoro-beta-alanine		OJQNRNQELNLWHH-UHFFFAOYSA-N	NCC(F)C(O)=O	InChI=1S/C3H6FNO2/c4-2(1-5)3(6)7/h2H,1,5H2,(H,6,7)	3-Amino-2-fluoropropionic acid	C3H6FNO2	107.08360				cas	3821-81-6;	;kegg	C16632;	;formula	C3H6FNO2
chebi:123776				N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C33H54N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24+,25+,30-/m1/s1	KOPUKDVKYXJRIR-UBRKHCEVSA-N	602.806	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3	C33H54N4O6		chebi:24995		lincs	LSM-35218;	;formula	C33H54N4O6
chebi:28268		chebi:22675	chebi:2924		aurantio-obtusin beta-D-glucoside		COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c1O	492.42946	4,6-dihydroxy-3,5-dimethoxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl beta-D-glucopyranoside	LQYQYAJWKXDTHR-PHVGODQESA-N	Aurantio-obtusin beta-D-glucoside	InChI=1S/C23H24O12/c1-7-4-8-13(22(33-3)14(7)25)17(28)12-9(15(8)26)5-10(21(32-2)18(12)29)34-23-20(31)19(30)16(27)11(6-24)35-23/h4-5,11,16,19-20,23-25,27,29-31H,6H2,1-3H3/t11-,16-,19+,20-,23-/m1/s1	C23H24O12		chebi:37484	chebi:22798		cas	129025-96-3;	;kegg	C10303;	;knapsack	C00002796;	;formula	C23H24O12
chebi:111935				2-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	489.529	C23H34F3N3O5	InChI=1S/C23H34F3N3O5/c1-15-11-29(9-8-23(24,25)26)16(2)13-34-19-10-17(27-21(30)14-32-4)6-7-18(19)22(31)28(3)12-20(15)33-5/h6-7,10,15-16,20H,8-9,11-14H2,1-5H3,(H,27,30)/t15-,16+,20-/m0/s1	KMNKNOWYKUKVAH-YRNRMSPPSA-N		chebi:24995		lincs	LSM-23348;	;formula	C23H34F3N3O5
chebi:44489				[(1R)-2-(3-\{methyl[1-(naphthalen-2-ylcarbonyl)piperidin-4-yl]carbamoyl\}naphthalen-2-yl)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid		[(1R)-2-(3-{methyl[1-(naphthalen-2-ylcarbonyl)piperidin-4-yl]carbamoyl}naphthalen-2-yl)-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid	670.68954	[H]OP(=O)(O[H])[C@@]([H])(C(=O)c1c([H])c2c([H])c([H])c([H])c([H])c2c([H])c1C(=O)N(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])N(C(=O)c2c([H])c([H])c3c([H])c([H])c([H])c([H])c3c2[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c2c([H])c([H])c([H])c([H])c12	2-[3-({METHYL[1-(2-NAPHTHOYL)PIPERIDIN-4-YL]AMINO}CARBONYL)-2-NAPHTHYL]-1-(1-NAPHTHYL)-2-OXOETHYLPHOSPHONIC ACID	C40H35N2O6P	InChI=1S/C40H35N2O6P/c1-41(32-19-21-42(22-20-32)39(44)31-18-17-26-9-2-3-11-28(26)23-31)40(45)36-25-30-13-5-4-12-29(30)24-35(36)37(43)38(49(46,47)48)34-16-8-14-27-10-6-7-15-33(27)34/h2-18,23-25,32,38H,19-22H2,1H3,(H2,46,47,48)/t38-/m1/s1	XUJQPDQURBZEGJ-KXQOOQHDSA-N		chebi:48613		pdbechem	OHH;	;formula	C40H35N2O6P
chebi:58947				N-acylhomoserinate		145.11340	C5H7NO4R	OCCC(NC([*])=O)C([O-])=O		chebi:29067		formula	C5H7NO4R
chebi:82578				Aflatoxicol		COc1cc2O[C@H]3OC=C[C@H]3c2c2oc(=O)c3C(O)CCc3c12	314.28950	WYIWLDSPNDMZIT-HCHDMBJTSA-N	InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8-9,17-18H,2-3H2,1H3/t8-,9?,17+/m0/s1	AFL	C17H14O6				cas	29611-03-8;	;kegg	C19584;	;formula	C17H14O6
chebi:130171				(1R)-2-(2-cyclopropyl-1-oxoethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		InChI=1S/C27H38N4O4/c1-4-11-28-26(34)30-12-9-27(10-13-30)17-31(23(33)14-18-5-6-18)22(16-32)25-24(27)20-8-7-19(35-3)15-21(20)29(25)2/h7-8,15,18,22,32H,4-6,9-14,16-17H2,1-3H3,(H,28,34)/t22-/m0/s1	CCCNC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)CC5CC5	C27H38N4O4	482.616	LOZLRLJAQRKGRP-QFIPXVFZSA-N				lincs	LSM-41721;	;formula	C27H38N4O4
chebi:83487				fipronil-sulfone		InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2	453.14700	C12H4Cl2F6N4O2S	5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfonyl]-1H-pyrazole-3-carbonitrile	Nc1c(c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F	LGHZJDKSVUTELU-UHFFFAOYSA-N		chebi:18379	chebi:23697		cas	120068-36-2;	;pmid	24016625	23785993;	;formula	C12H4Cl2F6N4O2S;	;reaxys	8729974
chebi:121989				2-(2-furanylmethylamino)benzoic acid [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] ester		InChI=1S/C24H23N3O4S/c1-15-8-9-17-19(12-25)23(32-21(17)11-15)27-22(28)14-31-24(29)18-6-2-3-7-20(18)26-13-16-5-4-10-30-16/h2-7,10,15,26H,8-9,11,13-14H2,1H3,(H,27,28)	CC1CCC2=C(C1)SC(=C2C#N)NC(=O)COC(=O)C3=CC=CC=C3NCC4=CC=CO4	449.524	SDBYKVFCYXCLGP-UHFFFAOYSA-N	C24H23N3O4S		chebi:36054		lincs	LSM-33432;	;formula	C24H23N3O4S
chebi:40196				N(6)-methyl-AMP		N(6)-methyladenosine 5'-monophosphate	InChI=1S/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1	WETVNPRPZIYMAC-IOSLPCCCSA-N	N(6)-methyl-[5']adenylic acid	N6-METHYLADENOSINE-5'-MONOPHOSPHATE	N(6)-methyl-5'-phosphoadenosine	361.24780	N-methyladenosine 5'-(dihydrogen phosphate)	CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	N(6)-methyl-5'-adenylic acid	C11H16N5O7P		chebi:37021		pdbechem	6MZ;	;reaxys	1048923;	;formula	C11H16N5O7P
chebi:35245				GDP-galactose		C16H25N5O15P2	guanosine 5'-(3-galactopyranosyl dihydrogen diphosphate)				formula	C16H25N5O15P2
chebi:101950				LSM-13311		536.684	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4C)[C@@H](C)CO	C30H36N2O5S	InChI=1S/C30H36N2O5S/c1-21-11-5-10-16-29(21)38(35,36)31(4)18-28-22(2)17-32(23(3)19-33)30(34)27-15-9-8-14-26(27)25-13-7-6-12-24(25)20-37-28/h5-16,22-23,28,33H,17-20H2,1-4H3/t22-,23+,28-/m1/s1	RCQCJVVJEHACDL-AWVRMFGXSA-N		chebi:35358		lincs	LSM-13311;	;formula	C30H36N2O5S
chebi:76492				trans-2-triacontenoyl-CoA		1200.29900	trans-2-triacontenoyl-coenzyme A	(E)-2-triacontenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-triacont-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CCCCCCCCCCCCCCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(E)-2-triacontenoyl-CoA	LXCAGLOJPFZAKV-OGGZNINVSA-N	InChI=1S/C51H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h30-31,38-40,44-46,50,61-62H,4-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/b31-30+/t40-,44-,45-,46+,50-/m1/s1	C51H92N7O17P3S		chebi:61910	chebi:50998		formula	C51H92N7O17P3S
chebi:29103		chebi:26219	chebi:49685	chebi:8345		potassium(1+)		[K+]	K+	POTASSIUM ION	potassium(I) cation	potassium(1+)	39.09830	NPYPAHLBTDXSSS-UHFFFAOYSA-N	K	potassium(1+) ion	K(+)	potassium cation	InChI=1S/K/q+1				cas	24203-36-9;	;pdbechem	K;	;kegg	D08403	C00238;	;gmelin	15203;	;formula	K
chebi:116413				4-[2-[2-[3-methyl-2,6-dioxo-8-(1-piperidinyl)-7-purinyl]ethylidene]hydrazinyl]benzoic acid		C20H23N7O4	LUUFZAGRLVKNHC-UHFFFAOYSA-N	InChI=1S/C20H23N7O4/c1-25-16-15(17(28)23-20(25)31)27(19(22-16)26-10-3-2-4-11-26)12-9-21-24-14-7-5-13(6-8-14)18(29)30/h5-9,24H,2-4,10-12H2,1H3,(H,29,30)(H,23,28,31)	CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CC=NNC4=CC=C(C=C4)C(=O)O	425.442				lincs	LSM-27867;	;formula	C20H23N7O4
chebi:91903				LSM-1839		C26H26N2O3	WIYUZYBFCWCCQJ-UHFFFAOYSA-N	C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8N6	414.497	InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2				lincs	LSM-1839;	;formula	C26H26N2O3
chebi:25388				monohydroxybenzoate		monohydroxybenzoates		chebi:24675		
chebi:108148				1-(2-furanyl)-3-(phenylthio)-3-thiophen-2-yl-1-propanone		RHLBDJJJWVVUOQ-UHFFFAOYSA-N	C17H14O2S2	InChI=1S/C17H14O2S2/c18-14(15-8-4-10-19-15)12-17(16-9-5-11-20-16)21-13-6-2-1-3-7-13/h1-11,17H,12H2	C1=CC=C(C=C1)SC(CC(=O)C2=CC=CO2)C3=CC=CS3	314.425		chebi:35683		lincs	LSM-19525;	;formula	C17H14O2S2
chebi:128436				LSM-39991		InChI=1S/C22H29N3O5/c1-14-21(26)24(2)10-9-16-6-8-19(28-4)20(30-16)13-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16+,19-,20-/m0/s1	415.484	C[C@H]1C(=O)N(CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	QGQQBUILFZGYME-ZXUOCUECSA-N	C22H29N3O5		chebi:24995		lincs	LSM-39991;	;formula	C22H29N3O5
chebi:97940				2-[(2S,5R,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	450.526	InChI=1S/C22H27FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-9,12,15,18,20-21,25-26H,10-11,13-14H2,1H3,(H,24,27)/t15-,18-,20+,21-/m0/s1	YLLZUOSUTCBCJJ-MEGFKASBSA-N	C22H27FN2O5S				lincs	LSM-9319;	;formula	C22H27FN2O5S
chebi:126665				1-[[(2R,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C23H38N4O4/c1-15(2)24-23(30)26(7)13-21-16(3)12-27(17(4)14-28)22(29)11-18-10-19(25(5)6)8-9-20(18)31-21/h8-10,15-17,21,28H,11-14H2,1-7H3,(H,24,30)/t16-,17-,21-/m0/s1	434.573	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	C23H38N4O4	RCIJUMNSSGEJFF-FIKGOQFSSA-N		chebi:23665		lincs	LSM-38228;	;formula	C23H38N4O4
chebi:63150				D-rhamnose		D-rhamnoses		chebi:26546		pmid	12504387	24516380	22099380
chebi:43633				ETHYLISOTHIOUREA		C3H8N2S	ETHYLISOTHIOUREA	104.17510	ethyl imidothiocarbamate	InChI=1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)	[H]\\N=C(\\SC([H])([H])C([H])([H])[H])N([H])[H]	VFIZBHJTOHUOEK-UHFFFAOYSA-N				lincs	LSM-15215;	;pdbechem	ITU;	;formula	C3H8N2S
chebi:132131				3,5-dimethylorsellinic acid		DMOA	C10H12O4	NZGSNQJCTOMELT-UHFFFAOYSA-N	2,4-dihydroxy-3,5,6-trimethylbenzoic acid	C=1(C(=C(C(=C(C1C)O)C(=O)O)C)C)O	196.200	InChI=1S/C10H12O4/c1-4-5(2)8(11)6(3)9(12)7(4)10(13)14/h11-12H,1-3H3,(H,13,14)		chebi:23778		reaxys	2645681;	;metacyc	CPD-17316;	;formula	C10H12O4;	;pmid	23116177	22549923	25216349
chebi:89070				PC(22:0/20:2(11Z,14Z))		PC(22:0/20:2n6)	GPCho(42:2)	Phosphatidylcholine(22:0/20:2)	PC(22:0/20:2w6)	InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,48H,6-14,16,18-20,22,24-47H2,1-5H3/b17-15-,23-21-/t48-/m1/s1	Phosphatidylcholine(22:0/20:2n6)	1-Behenoyl-2-eicosadienoyl-sn-glycero-3-phosphocholine	Lecithin	LFYYYSNBZJRBSA-HHITYQTISA-N	GPCho(22:0/20:2)	C([C@@](COC(CCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(22:0/20:2)	(2-{[(2R)-3-(docosanoyloxy)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(22:0/20:2w6)	Phosphatidylcholine(42:2)	C50H96NO8P	870.275	Phosphatidylcholine(22:0/20:2w6)	GPCho(22:0/20:2n6)	PC aa C42:2	PC(42:2)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08539;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H96NO8P;	;pmid	24023812
chebi:121965				4-hydroxy-3-(phenylmethyl)-1H-quinolin-2-one		InChI=1S/C16H13NO2/c18-15-12-8-4-5-9-14(12)17-16(19)13(15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,17,18,19)	251.281	C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3NC2=O)O	NVGZWGUUHGGGEY-UHFFFAOYSA-N	C16H13NO2				lincs	LSM-33408;	;formula	C16H13NO2
chebi:131248				1-[[4-(2-pyridinyl)-1-piperazinyl]methyl]-2-benzo[cd]indolone		HTRVJZNOJDISMZ-UHFFFAOYSA-N	InChI=1S/C21H20N4O/c26-21-17-7-3-5-16-6-4-8-18(20(16)17)25(21)15-23-11-13-24(14-12-23)19-9-1-2-10-22-19/h1-10H,11-15H2	344.410	C1CN(CCN1CN2C3=CC=CC4=C3C(=CC=C4)C2=O)C5=CC=CC=N5	C21H20N4O				lincs	LSM-19104;	;formula	C21H20N4O
chebi:128640				(2S)-2-[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		YIDCJSIMEGPZQS-JTDSTZFVSA-N	409.545	C20H31N3O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C20H31N3O4S/c1-15-13-23(16(2)14-24)28(25,26)20-9-8-17(7-6-10-22(4)5)11-18(20)27-19(15)12-21-3/h8-9,11,15-16,19,21,24H,10,12-14H2,1-5H3/t15-,16+,19-/m1/s1		chebi:35618		lincs	LSM-40194;	;formula	C20H31N3O4S
chebi:53446				poly[3-(3'-N,N,N-triethylamino-1-propyloxy)-4-methylthiophene-2,5-diyl hydrochloride] macromolecule		PMNT	poly[3-(3'-N,N,N-triethylamino-1-propyloxy)-4-methylthiophene-2,5-diyl hydrochloride]	poly{3-methyl-4-[3-(triethylammonio)propoxy]thiene-2,5-diyl chloride}	(C14H24ClNOS)n				formula	(C14H24ClNOS)n
chebi:52239				aragonite		aragonito	aragonita	CCaO3	aragonite	Aragonit		chebi:3311		cas	14791-73-2;	;formula	CCaO3
chebi:116860				4-[2-(1-methyl-2-benzimidazolyl)ethyl]aniline		UYYUYDDKLNGZQL-UHFFFAOYSA-N	InChI=1S/C16H17N3/c1-19-15-5-3-2-4-14(15)18-16(19)11-8-12-6-9-13(17)10-7-12/h2-7,9-10H,8,11,17H2,1H3	C16H17N3	251.327	CN1C2=CC=CC=C2N=C1CCC3=CC=C(C=C3)N				lincs	LSM-28310;	;formula	C16H17N3
chebi:37680				alpha-L-mannose		OC[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m0/s1	180.15588	C6H12O6	alpha-L-mannopyranose	WQZGKKKJIJFFOK-HGVZOGFYSA-N		chebi:37677		beilstein	2042284;	;formula	C6H12O6
chebi:59106				5,6-dimethyl-3-pentadecylcatechol		PICSKMJWWDBMPH-UHFFFAOYSA-N	C23H40O2	348.56250	InChI=1S/C23H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-19(2)20(3)22(24)23(21)25/h18,24-25H,4-17H2,1-3H3	3,4-dimethyl-6-pentadecylcatechol	3,4-dimethyl-6-pentadecylbenzene-1,2-diol	CCCCCCCCCCCCCCCc1cc(C)c(C)c(O)c1O	5,6-di-Me-PDC				pmid	3742608;	;formula	C23H40O2
chebi:129464				(3aR,4S,9bS)-N-cyclohexyl-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC=C(C=C4)OC)C(=O)NC5CCCCC5)CO	449.586	SWNPATJGLZBUQO-DFCKQENNSA-N	C27H35N3O3	InChI=1S/C27H35N3O3/c1-29-24-13-10-19(18-8-11-21(33-2)12-9-18)16-23(24)26-22(25(29)17-31)14-15-30(26)27(32)28-20-6-4-3-5-7-20/h8-13,16,20,22,25-26,31H,3-7,14-15,17H2,1-2H3,(H,28,32)/t22-,25+,26-/m0/s1				lincs	LSM-41015;	;formula	C27H35N3O3
chebi:29126				trans-dec-3-enoyl-CoA		trans-3-decenoyl-CoA	C31H52N7O17P3S	trans-3-decenoyl-coenzyme A	trans-dec-3-enoyl-coenzyme A	3-trans-decenoyl-coenzyme A	919.76884	CCCCCC\\C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-trans-decenoyl-CoA	CQGVNMQHZQJNII-ZJZQAHHTSA-N	InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h9-10,18-20,24-26,30,41-42H,4-8,11-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b10-9+/t20-,24-,25-,26+,30-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3E)-dec-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:61907	chebi:27700		hmdb	HMDB02137;	;reaxys	11165738;	;formula	C31H52N7O17P3S
chebi:93891				acetic acid (3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f][1]benzopyran-5-yl) ester		OHCQJHSOBUTRHG-UHFFFAOYSA-N	CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O	410.502	InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3	C22H34O7				lincs	LSM-4467;	;formula	C22H34O7
chebi:118389				3-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]benzenesulfonamide		C19H27FN2O5S	C1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	InChI=1S/C19H27FN2O5S/c20-14-5-4-6-16(11-14)28(25,26)21-17-8-7-15(27-18(17)13-23)12-19(24)22-9-2-1-3-10-22/h4-6,11,15,17-18,21,23H,1-3,7-10,12-13H2/t15-,17-,18+/m0/s1	KSBPLIKBKJINFF-RYQLBKOJSA-N	414.493				lincs	LSM-29838;	;formula	C19H27FN2O5S
chebi:2401				acetophenazine		1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethanone	C23H29N3O2S	411.56138	InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3	CC(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(CCO)CC3)c2c1	Acetophenazine	WNTYBHLDCKXEOT-UHFFFAOYSA-N		chebi:46851		wikipedia	Acetophenazine;	;beilstein	57631;	;kegg	C06807;	;hmdb	HMDB15196;	;formula	C23H29N3O2S;	;cas	2751-68-0;	;drugbank	DB01063;	;pmid	14020672	13986480	14211419	13904111;	;reaxys	57631
chebi:65801				5-hydroxy-7-prop-2-en-(Z)-ylidene-7,7a-dihydro- 2H-cyclopenta[b]pyran-6-one		C11H10O3	InChI=1S/C11H10O3/c1-2-4-7-9(12)10(13)8-5-3-6-14-11(7)8/h2-5,11,13H,1,6H2/b7-4+	190.19530	Diplosoma ylidene 2	(7Z)-5-hydroxy-7-(prop-2-en-1-ylidene)-7,7a-dihydrocyclopenta[b]pyran-6(2H)-one	OC1=C2C=CCOC2\\C(=C\\C=C)C1=O	CCVQPAZRNPBPPA-QPJJXVBHSA-N		chebi:51689	chebi:37407	chebi:33823		pmid	18463568;	;formula	C11H10O3;	;reaxys	15800347
chebi:22046				S-geranylgeranyl-L-cysteine		ZVHYBHXYDZELLD-REPDADMKSA-N	S-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-L-cysteine	InChI=1S/C23H39NO2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-27-17-22(24)23(25)26/h9,11,13,15,22H,6-8,10,12,14,16-17,24H2,1-5H3,(H,25,26)/b19-11+,20-13+,21-15+/t22-/m0/s1	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CSC[C@H](N)C(O)=O	S-geranylgeranylcysteine	393.62600	Geranylgeranylcysteine	C23H39NO2S		chebi:13796		cas	131404-69-8;	;metacyc	CPD-12591;	;formula	C23H39NO2S;	;reaxys	9958844
chebi:68501				dTDP-4-amino-4,6-dideoxy-alpha-D-glucose(1-)		546.33690	C16H26N3O14P2	dTDP-4-amino-4,6-dideoxy-alpha-D-glucopyranose	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1[NH3+]	thymidine 5'-[3-(4-azaniumyl-4,6-dideoxy-alpha-D-glucopyranosyl) diphosphate]	UIVJXHWSIFBBCY-LPGAPTBISA-M	dTDP-4-amino-4,6-dideoxy-alpha-D-glucose	InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-1/t7-,8+,9-,10-,11-,12+,13-,15-/m1/s1		chebi:57582		pmid	17905981;	;formula	C16H26N3O14P2;	;metacyc	CPD-472
chebi:107757				N'-[4-(3-methoxyphenyl)-2-thiazolyl]-2-thiophenecarbohydrazide		COC1=CC=CC(=C1)C2=CSC(=N2)NNC(=O)C3=CC=CS3	331.415	C15H13N3O2S2	InChI=1S/C15H13N3O2S2/c1-20-11-5-2-4-10(8-11)12-9-22-15(16-12)18-17-14(19)13-6-3-7-21-13/h2-9H,1H3,(H,16,18)(H,17,19)	HERMZKVIZDMATB-UHFFFAOYSA-N				lincs	LSM-19134;	;formula	C15H13N3O2S2
chebi:80150				Hydroxyspirilloxanthin		Monodemethyl spirilloxanthin	SSZVJOJPPUPCBF-JARCNSDHSA-N	COC(C)(C)C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\CC(C)(C)O	C41H58O2	InChI=1S/C41H58O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-31,42H,32-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,30-18+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+	582.89800				kegg	C15879;	;knapsack	C00022891;	;formula	C41H58O2
chebi:100864				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-methoxyphenyl)methyl]acetamide		531.644	COC1=CC=CC=C1CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3CC4=CC=CC(=C4)C5=CC=NC=C5)O	IQZRHVPMCXNVFS-XPMOVWHWSA-N	C31H37N3O5	InChI=1S/C31H37N3O5/c1-37-29-8-3-2-6-25(29)17-33-31(36)16-27-9-10-28-30(39-27)21-38-20-26(35)19-34(28)18-22-5-4-7-24(15-22)23-11-13-32-14-12-23/h2-8,11-15,26-28,30,35H,9-10,16-21H2,1H3,(H,33,36)/t26-,27-,28+,30-/m0/s1				lincs	LSM-12238;	;formula	C31H37N3O5
chebi:93203				1-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)Cl)[C@@H](C)CO	InChI=1S/C33H35ClN4O6S/c1-21-18-38(22(2)20-39)32(40)27-11-7-13-29(36-33(41)35-28-12-6-9-23-8-4-5-10-26(23)28)31(27)44-30(21)19-37(3)45(42,43)25-16-14-24(34)15-17-25/h4-17,21-22,30,39H,18-20H2,1-3H3,(H2,35,36,41)/t21-,22+,30+/m1/s1	C33H35ClN4O6S	651.174	NPOUMSIYVDQJDX-DGIFUFQNSA-N				lincs	LSM-3532;	;formula	C33H35ClN4O6S
chebi:113656				1-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		WWNAWZZZIRHUSD-BALWLHIASA-N	InChI=1S/C30H35FN4O6S/c1-20-17-35(21(2)19-36)29(37)16-22-15-25(33-30(38)32-24-7-5-4-6-8-24)11-14-27(22)41-28(20)18-34(3)42(39,40)26-12-9-23(31)10-13-26/h4-15,20-21,28,36H,16-19H2,1-3H3,(H2,32,33,38)/t20-,21+,28+/m0/s1	C30H35FN4O6S	598.688	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO		chebi:35358		lincs	LSM-25088;	;formula	C30H35FN4O6S
chebi:19760				2-phenanthrol		194.22860	2-phenanthrenol	YPWLZGITFNGGKW-UHFFFAOYSA-N	C14H10O	phenanthren-2-ol	Oc1ccc2c(ccc3ccccc23)c1	2-hydroxyphenanthrene	InChI=1S/C14H10O/c15-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9,15H		chebi:25962		um-bbd_compid	c0525;	;formula	C14H10O
chebi:80697				Sulfuric monoester		HO4S	97.07100	OS(=O)(=O)O[*]	Ester sulfate				kegg	C16738;	;formula	HO4S
chebi:117865				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		589.746	XHZKQAVNDGMQPU-JTNFPWQOSA-N	InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h6-8,12-15,17,21-23,28,34H,9-11,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23-,28-/m1/s1	C30H43N3O7S	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C		chebi:24995		lincs	LSM-29314;	;formula	C30H43N3O7S
chebi:9209				soyasapogenol B		24-hydroxysophoradiol	InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1	[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C	soyasapogenol-B	(3beta,22beta)-olean-12-ene-3,22,24-triol	soyasapogenol B	458.71620	C30H50O3	YOQAQNKGFOLRGT-UXXABWCISA-N				kegg	C08980;	;formula	C30H50O3;	;cas	595-15-3;	;patent	WO0181612;	;reaxys	4911811;	;pmid	21480462	16478469	12172845;	;knapsack	C00000256;	;metacyc	CPD-7610
chebi:115953				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C	LSBAXAJPBMYKOG-QINHECLXSA-N	C21H35N3O5S	441.587	InChI=1S/C21H35N3O5S/c1-7-10-24-12-15(2)20(28-5)13-23(4)21(25)18-9-8-17(22-30(6,26)27)11-19(18)29-14-16(24)3/h8-9,11,15-16,20,22H,7,10,12-14H2,1-6H3/t15-,16-,20+/m1/s1		chebi:24995		lincs	LSM-27410;	;formula	C21H35N3O5S
chebi:99218				2-fluoro-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C27H36FN3O4/c1-6-13-31-15-18(2)25(34-5)16-30(4)27(33)22-12-11-20(14-24(22)35-17-19(31)3)29-26(32)21-9-7-8-10-23(21)28/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H,29,32)/t18-,19+,25+/m0/s1	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)OC[C@H]1C)C)OC)C	C27H36FN3O4	HGUJNTNFLCOWHI-OSWQYVSFSA-N	485.592		chebi:24995		lincs	LSM-10597;	;formula	C27H36FN3O4
chebi:72719				4E,15Z-bilirubin IXa		InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13+,27-14-	BPYKTIZUTYGOLE-KDUUSRDASA-N	(4E)2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo--21H-Biline-8,12-dipropanoic acid	CC1=C(C=C)\\C(NC1=O)=C\\c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C\\3C)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C	C33H36N4O6	584.66210		chebi:35692		hmdb	HMDB00488;	;reaxys	1236110;	;formula	C33H36N4O6;	;pmid	23078175	10986860
chebi:94424				3-methylbutanoic acid [(2R,6S,7R,8R)-3-[[(3-formamido-2-hydroxyphenyl)-oxomethyl]amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] ester		C28H40N2O9	548.626	InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23?,25+/m1/s1	CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)C([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C	UIFFUZWRFRDZJC-KSVNMYRZSA-N		chebi:48470		lincs	LSM-5121;	;formula	C28H40N2O9
chebi:48030		chebi:9500	chebi:26931		tetrapeptide		tetrapeptides	Tetrapeptide		chebi:25676		kegg	C01960
chebi:72194				phosphatidylserine O-36:4(1-)		PS(O-36:4)	C42H75NO9P	PS O-36:4	phosphatidylserine(O-36:4)	769.0200	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C42H75NO9P
chebi:63694				D-synephrine(1+)		D-(-)-synephrine	(R)-synephrine	C[NH2+]C[C@H](O)c1ccc(O)cc1	(R)-synephrine(1+)	D-(-)-synephrine(1+)	YRCWQPVGYLYSOX-VIFPVBQESA-O	InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1	C9H14NO2	168.21300	(2R)-2-hydroxy-2-(4-hydroxyphenyl)-N-methylethanaminium				pmid	3729420;	;formula	C9H14NO2
chebi:3576				chanoclavine-I		256.34280	chanoclavin-I	CN[C@@H]1Cc2c[nH]c3cccc([C@H]1\\C=C(/C)CO)c23	InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15-/m1/s1	(2E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol	chanoclavine	SAHHMCVYMGARBT-HEESEWQSSA-N	C16H20N2O		chebi:15734		kegg	C09131;	;formula	C16H20N2O;	;cas	2390-99-0;	;reaxys	28050;	;pmid	447932	20118373	20435769	20039019	5588727	20102147;	;knapsack	C00001707;	;metacyc	CPD-12356
chebi:105383				N-(4-chloro-2-fluorophenyl)-3-(methoxymethyl)-2-benzofurancarboxamide		333.742	C17H13ClFNO3	COCC1=C(OC2=CC=CC=C21)C(=O)NC3=C(C=C(C=C3)Cl)F	InChI=1S/C17H13ClFNO3/c1-22-9-12-11-4-2-3-5-15(11)23-16(12)17(21)20-14-7-6-10(18)8-13(14)19/h2-8H,9H2,1H3,(H,20,21)	JGZLBKPRNGKCSE-UHFFFAOYSA-N				lincs	LSM-16746;	;formula	C17H13ClFNO3
chebi:48601				carnitinamide chloride		1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, chloride	MVOVUKIZAZCBRK-UHFFFAOYSA-N	InChI=1S/C7H16N2O2.ClH/c1-9(2,3)5-6(10)4-7(8)11;/h6,10H,4-5H2,1-3H3,(H-,8,11);1H	Bicarnesine	[Cl-].C[N+](C)(C)CC(O)CC(N)=O	C7H17N2O2.Cl	C7H17ClN2O2	4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride	196.67486	(3-Carboxy-2-hydroxypropyl)trimethylammonium chloride				beilstein	4163618;	;patent	EP1852416;	;formula	C7H17N2O2.Cl	C7H17ClN2O2;	;cas	461-05-2
chebi:27867		chebi:22566	chebi:2749		antheraxanthin		InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1	C40H56O3	OFNSUWBAQRCHAV-OYQUVCAXSA-N	5,6-epoxy-5,6-dihydro-beta,beta-carotene-3,3'-diol	all-trans-antheraxanthin	CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C	(3R,3'S,5'R,6'S)-5',6'-dihydro-5',6'-epoxy-beta,beta-carotene-3,3'-diol	Antheraxanthin	584.87084		chebi:35307		beilstein	101042;	;kegg	C08579;	;hmdb	HMDB35831;	;formula	C40H56O3;	;lipid_maps_instance	LMPR01070262;	;metacyc	CPD1F-131;	;cas	640-03-9;	;reaxys	101042;	;knapsack	C00003760;	;pmid	18942838	24039824	24334196	23820691
chebi:108260				LSM-19637		IXJCEFRSLCTOIL-UHFFFAOYSA-N	486.699	C24H34N6OS2	InChI=1S/C24H34N6OS2/c1-5-29(6-2)8-7-25-21-20-19(26-15-27-21)18-16-13-24(3,4)32-14-17(16)22(28-23(18)33-20)30-9-11-31-12-10-30/h15H,5-14H2,1-4H3,(H,25,26,27)	CCN(CC)CCNC1=NC=NC2=C1SC3=NC(=C4CSC(CC4=C23)(C)C)N5CCOCC5				lincs	LSM-19637;	;formula	C24H34N6OS2
chebi:121717				1-(3-methoxyphenyl)-3-[2-(methylthio)phenyl]urea		InChI=1S/C15H16N2O2S/c1-19-12-7-5-6-11(10-12)16-15(18)17-13-8-3-4-9-14(13)20-2/h3-10H,1-2H3,(H2,16,17,18)	C15H16N2O2S	JTKXTGXHHYEMKU-UHFFFAOYSA-N	COC1=CC=CC(=C1)NC(=O)NC2=CC=CC=C2SC	288.366				lincs	LSM-33160;	;formula	C15H16N2O2S
chebi:73720				tetradecadienal		tetradecadienals		chebi:72692		
chebi:28888		chebi:27100	chebi:9382		trichloroepoxyethane		trichloro-oxirane	147.38684	InChI=1S/C2HCl3O/c3-1-2(4,5)6-1/h1H	2,2,3-trichlorooxirane	epoxy-1,1,2-trichloroethane	CMMXCVYESRODNH-UHFFFAOYSA-N	Trichloroethylene epoxide	ClC1OC1(Cl)Cl	Trichloroepoxyethane	trichloroepoxyethane	TCE epoxide	C2HCl3O	1,1,2-trichloroepoxyethane		chebi:32955		beilstein	1340627;	;um-bbd_compid	c0010;	;kegg	C11148;	;formula	C2HCl3O;	;cas	16967-79-6
chebi:122996				N-[(1R,3S,4aS,9aR)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC5=CC(=CC=C5)F	C27H26FN3O5	OGUMJARTEHRGNP-LFSKCEFNSA-N	491.512	InChI=1S/C27H26FN3O5/c28-18-5-1-3-16(9-18)13-30-25(33)12-20-11-22-21-10-19(31-27(34)17-4-2-8-29-14-17)6-7-23(21)36-26(22)24(15-32)35-20/h1-10,14,20,22,24,26,32H,11-13,15H2,(H,30,33)(H,31,34)/t20-,22-,24+,26+/m0/s1				lincs	LSM-34439;	;formula	C27H26FN3O5
chebi:79040				umeclidinium bromide		bromure d'umeclidinium	InChI=1S/C29H34NO2.BrH/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25;/h1-15,31H,16-24H2;1H/q+1;/p-1/t28-,30+;	GSK-573719	GSK573719A	umeclidinium bromide	508.49000	C29H34BrNO2	bromuro de umeclidinio	1-[2-(benzyloxy)ethyl]-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octane bromide	[Br-].OC(c1ccccc1)(c1ccccc1)[C@]12CC[N@+](CCOCc3ccccc3)(CC1)CC2	PEJHHXHHNGORMP-AVADPIKZSA-M	umeclidinii bromidum				wikipedia	Umeclidinium_bromide;	;kegg	D10181;	;formula	C29H34BrNO2;	;cas	869113-09-7;	;patent	US2007185155;	;pmid	24004659	24958974	24909949;	;reaxys	12927716
chebi:130737				N-[[(2R,3S,4R)-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide		InChI=1S/C20H23FN2O3/c1-26-12-19(25)22-10-17-20(18(11-24)23-17)14-8-6-13(7-9-14)15-4-2-3-5-16(15)21/h2-9,17-18,20,23-24H,10-12H2,1H3,(H,22,25)/t17-,18-,20-/m0/s1	C20H23FN2O3	COCC(=O)NC[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CC=CC=C3F	358.407	FIZOSTDDVVNHMP-BJLQDIEVSA-N				lincs	LSM-42286;	;formula	C20H23FN2O3
chebi:102174				(2R,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-2-azetidinecarbonitrile		C22H26N2O3	C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4CCOCC4)CO	366.454	RYSHWXRXFKBMCF-HBMCJLEFSA-N	InChI=1S/C22H26N2O3/c23-13-19-21(17-7-5-16(6-8-17)15-3-1-2-4-15)20(14-25)24(19)22(26)18-9-11-27-12-10-18/h3,5-8,18-21,25H,1-2,4,9-12,14H2/t19-,20+,21-/m0/s1				lincs	LSM-13532;	;formula	C22H26N2O3
chebi:18220		chebi:14467	chebi:24892	chebi:6013		isoflavone		InChI=1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H	222.23870	Isoflavone	C15H10O2	3-Phenylchromone	GOMNOOKGLZYEJT-UHFFFAOYSA-N	3-phenyl-4H-1-benzopyran-4-one	Isoflavon	O=c1c(coc2ccccc12)-c1ccccc1	3-phenyl-4H-chromen-4-one		chebi:38757		cas	574-12-9;	;kegg	C00799;	;formula	C15H10O2;	;gmelin	1224833;	;lipid_maps_instance	LMPK12050000;	;beilstein	157731;	;reaxys	157731
chebi:72417				lysophosphatidylserine 24:0(1-)		608.7676	LPS(24:0)	LPS 24:0	Lyso-PS(24:0)	C30H59NO9P	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	lysophosphatidylserine(24:0)		chebi:68497		formula	C30H59NO9P
chebi:95853				(2S,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C27H34FN3O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)(C)O)O[C@@H]1CN(C)CC3=CC(=CC=C3)F)[C@@H](C)CO	HVXCQDGXUZNQFT-AXHZCLLHSA-N	InChI=1S/C27H34FN3O4/c1-18-14-31(19(2)17-32)26(33)23-12-20(9-10-27(3,4)34)13-29-25(23)35-24(18)16-30(5)15-21-7-6-8-22(28)11-21/h6-8,11-13,18-19,24,32,34H,14-17H2,1-5H3/t18-,19-,24+/m0/s1	483.576				lincs	LSM-7232;	;formula	C27H34FN3O4
chebi:115821				N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C26H34N4O5/c1-6-24(31)28-19-10-11-20-22(13-19)35-16-18(3)30(26(33)21-9-7-8-12-27-21)14-17(2)23(34-5)15-29(4)25(20)32/h7-13,17-18,23H,6,14-16H2,1-5H3,(H,28,31)/t17-,18-,23-/m0/s1	HPGQIGUDQFUDBC-BSRJHKFKSA-N	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=N3)C)OC)C	482.573	C26H34N4O5		chebi:24995		lincs	LSM-27278;	;formula	C26H34N4O5
chebi:76495				(2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA(4-)		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C49H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,28-29,36-38,42-44,48,59-60H,4,7,10,13,16,19,22-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,29-28+/t38-,42-,43-,44+,48-/m1/s1	HPQINHSADAKRGK-DSARFXJESA-J	(2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-2,10,13,16,19,22,25-heptaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	2trans,10cis,13cis,16cis,19cis,22cis,25cis-octacosaheptaenoyl-CoA(4-)	1156.12100	C49H72N7O17P3S	(2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-coenzyme A(4-)		chebi:58856		formula	C49H72N7O17P3S
chebi:81042				OA-6129 D		CC(O)[C@H]1[C@H]2C[C@H](SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)[C@@H](N2C1=O)C(O)=O	C20H33N3O8S	475.55600	IDHUQZYNJINFBS-VWLVWCDXSA-N	InChI=1S/C20H33N3O8S/c1-10(25)14-11-8-12(15(19(30)31)23(11)18(14)29)32-7-6-21-13(26)4-5-22-17(28)16(27)20(2,3)9-24/h10-12,14-16,24-25,27H,4-9H2,1-3H3,(H,21,26)(H,22,28)(H,30,31)/t10?,11-,12+,14+,15-,16+/m1/s1		chebi:46633		cas	85414-25-1;	;kegg	C17375;	;formula	C20H33N3O8S
chebi:9706				Trientine hydrochloride		Syprine	Trientine hydrochloride	C6H18N4.2HCl	Triethylenetetramine dihydrochloride				cas	38260-01-4;	;kegg	D00736;	;formula	C6H18N4.2HCl
chebi:98715				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCCC5=CC=CC=C5	552.641	InChI=1S/C29H32N2O7S/c1-36-21-8-5-9-23(15-21)39(34,35)31-20-10-11-26-24(14-20)25-16-22(37-27(18-32)29(25)38-26)17-28(33)30-13-12-19-6-3-2-4-7-19/h2-11,14-15,22,25,27,29,31-32H,12-13,16-18H2,1H3,(H,30,33)/t22-,25-,27+,29+/m1/s1	AJAMEWYBAUQISK-DFXUFIHISA-N	C29H32N2O7S		chebi:35358		lincs	LSM-10094;	;formula	C29H32N2O7S
chebi:50710				dihomomethionine		FBWIRBFZWNIGJC-UHFFFAOYSA-N	C7H15NO2S	6-(methylsulfanyl)norleucine	CSCCCCC(N)C(O)=O	177.26554	2-amino-6-(methylsulfanyl)hexanoic acid	InChI=1S/C7H15NO2S/c1-11-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)		chebi:83925	chebi:26834		beilstein	1764420;	;kegg	C17217;	;knapsack	C00007594;	;formula	C7H15NO2S
chebi:62808				trans-heme d hydroxychlorin gamma-spirolactone		Cc1c(C=C)c2C=C3[N+]4=C(C=c5c(CCC(O)=O)c(C)c6=CC7=[N+]8C(=Cc1n2[Fe--]48n56)C(C=C)=C7C)[C@@]1(CCC(=O)O1)[C@@]3(C)O	HMYRFFHHXXPRDI-GFLYYBHISA-M	trans-haem d hydroxychlorin gamma-spirolactone	InChI=1S/C34H33N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H2-,35,36,37,38,39,40);/q-1;+2/p-1/t33-,34-;/m0./s1	{3-[(2SR,5'SR)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa(4)N(21'),N(22'),N(23'),N(24')]propanoato(2-)}iron	632.48700	C34H32FeN4O5		chebi:37581	chebi:25384	chebi:26878		pmid	8621527;	;formula	C34H32FeN4O5
chebi:101487				2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		InChI=1S/C33H38N4O5S/c1-36-28-11-10-25(17-31(38)35-24-13-14-37(20-24)19-22-6-3-2-4-7-22)42-30(28)21-41-29-12-9-23(16-27(29)33(36)40)34-32(39)18-26-8-5-15-43-26/h2-9,12,15-16,24-25,28,30H,10-11,13-14,17-21H2,1H3,(H,34,39)(H,35,38)/t24-,25+,28+,30-/m0/s1	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6	YIAMBQQGWRAZTQ-SQBQITNPSA-N	602.746	C33H38N4O5S				lincs	LSM-12850;	;formula	C33H38N4O5S
chebi:70603				14-angeloyloxy-11alpha-hydroxy-Omethyl-1,2,3,4-tetrahydrocacalolide		370.39580	InChI=1S/C21H22O6/c1-6-11(2)19(22)26-10-14-15-12(3)8-7-9-13(15)17(25-5)18-16(14)21(4,24)20(23)27-18/h6-9,24H,10H2,1-5H3/b11-6-/t21-/m1/s1	[(3R)-3-hydroxy-9-methoxy-3,5-dimethyl-2-oxobenzo[f][1]benzofuran-4-yl]methyl(Z)-2-methylbut-2-enoate	C21H22O6	PHJXJLUAXVXKCQ-JLXOPUERSA-N	COc1c2OC(=O)[C@](C)(O)c2c(COC(=O)C(\\C)=C/C)c2c(C)cccc12				pmid	20968296;	;formula	C21H22O6
chebi:119718				LSM-31162		ZTEKSXAQYWYLFD-XHNVNVPESA-N	InChI=1S/C29H35N5O5/c1-18-15-34(19(2)17-35)28(36)24-13-23(12-11-22-9-7-6-8-10-22)14-30-27(24)38-25(18)16-33(5)29(37)31-26-20(3)32-39-21(26)4/h6-14,18-19,25,35H,15-17H2,1-5H3,(H,31,37)/t18-,19-,25+/m0/s1	533.620	C29H35N5O5	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)C=CC4=CC=CC=C4)[C@@H](C)CO				lincs	LSM-31162;	;formula	C29H35N5O5
chebi:106445				1-(3-fluorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C27H35FN4O5/c1-6-25(33)32-14-17(2)24(36-5)15-31(4)26(34)22-11-10-21(13-23(22)37-16-18(32)3)30-27(35)29-20-9-7-8-19(28)12-20/h7-13,17-18,24H,6,14-16H2,1-5H3,(H2,29,30,35)/t17-,18-,24+/m1/s1	CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C	514.590	BDMDWUGESBMSSG-GGUMNFRJSA-N	C27H35FN4O5		chebi:24995		lincs	LSM-17804;	;formula	C27H35FN4O5
chebi:97315				(2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-6-oxo-1-(pyridine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid		C1[C@H]2[C@@H]([C@H](N([C@H]2C3=CC=C(C(=O)N31)C4=CC(=CC=C4)F)C(=O)C5=CC=CC=N5)C(=O)O)CO	C24H20FN3O5	449.432	PPTZIPDIUOVGPF-PZBISTMVSA-N	InChI=1S/C24H20FN3O5/c25-14-5-3-4-13(10-14)15-7-8-19-20-16(11-27(19)22(15)30)17(12-29)21(24(32)33)28(20)23(31)18-6-1-2-9-26-18/h1-10,16-17,20-21,29H,11-12H2,(H,32,33)/t16-,17-,20+,21-/m0/s1		chebi:51569		lincs	LSM-8694;	;formula	C24H20FN3O5
chebi:126592				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		SFUGSXPFEQWGAS-AOHZZOSCSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC	C33H47N5O9S2	InChI=1S/C33H47N5O9S2/c1-23-18-38(24(2)21-39)33(40)29-17-26(35-48(41,42)32-20-36(4)22-34-32)10-15-30(29)47-25(3)9-7-8-16-46-31(23)19-37(5)49(43,44)28-13-11-27(45-6)12-14-28/h10-15,17,20,22-25,31,35,39H,7-9,16,18-19,21H2,1-6H3/t23-,24+,25+,31-/m1/s1	721.888		chebi:24995		lincs	LSM-38156;	;formula	C33H47N5O9S2
chebi:84969				cholesteryl (5Z,8Z,11Z,14Z,17Z-eicosapentaenoate)		CE(20:5)	cholesteryl (5Z,8Z,11Z,14Z,17Z-eicosapentaenoate)	C47H74O2	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C	CE(20:5(5Z,8Z,11Z,14Z,17Z))	671.08930	InChI=1S/C47H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h8-9,11-12,14-15,17-18,20-21,28,37-38,40-44H,7,10,13,16,19,22-27,29-36H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1	XZFUGMCJZFRBKF-BDJFIEMMSA-N		chebi:132007		hmdb	HMDB06731;	;formula	C47H74O2;	;lipid_maps_instance	LMST01020015
chebi:93565				4-(1,2,3,6-tetrahydropyridin-4-yl)benzene-1,2-diol		C1CNCC=C1C2=CC(=C(C=C2)O)O	191.227	InChI=1S/C11H13NO2/c13-10-2-1-9(7-11(10)14)8-3-5-12-6-4-8/h1-3,7,12-14H,4-6H2	C11H13NO2	AKKRSTJTLDPQNP-UHFFFAOYSA-N				lincs	LSM-4005;	;formula	C11H13NO2
chebi:83428				flumorph		COc1ccc(cc1OC)C(=CC(=O)N1CCOCC1)c1ccc(F)cc1	BKBSMMUEEAWFRX-UHFFFAOYSA-N	371.40210	C21H22FNO4	InChI=1S/C21H22FNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3	3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(morpholin-4-yl)prop-2-en-1-one				pesticides	flumorph;	;formula	C21H22FNO4;	;cas	211867-47-9;	;agr	IND43952154;	;pmid	19963360	19807099	18095384	19202809	18712878	24352618	23615708	18943584	22063534;	;reaxys	11327126
chebi:88842				Methyl-N,N-diethylthiocarbamate		CCN(CC)C(=S)S(C)=O	N,N-diethyl-1-methanesulfinylmethanethioamide	C6H13NOS2	Methyl-N,N-diethylthiocarbamic acid	InChI=1S/C6H13NOS2/c1-4-7(5-2)6(9)10(3)8/h4-5H2,1-3H3	VQRMNXBTDRJEKI-UHFFFAOYSA-N	179.306				hmdb	HMDB61939;	;pmid	16028354	22534656	24421258	9152363	9605433	7887984	11173983	8727261	12785791	11159801	10775322;	;formula	C6H13NOS2
chebi:72023				N-(2-hydroxyoctacosanoyl)phytosphingosine		InChI=1S/C46H93NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-44(50)46(52)47-42(41-48)45(51)43(49)39-37-35-33-31-29-16-14-12-10-8-6-4-2/h42-45,48-51H,3-41H2,1-2H3,(H,47,52)/t42-,43+,44?,45-/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	DBKCAORKYWPVII-NKRIFVGSSA-N	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octacosanamide	Cer(t18:0/28:0(2OH))	PHC-C 18:0/28:0	740.23430	C46H93NO5	N-(2-hydroxyoctacosanoyl)-4-hydroxysphinganine		chebi:31998		formula	C46H93NO5
chebi:88570				1-(1-methylethenyl)-3-(1-methylethyl)-benzene		160.256	C=C(C)C=1C=CC=C(C1)C(C)C	BDXXZCIRCYKRBT-UHFFFAOYSA-N	C12H16	1-(1-Methylethenyl)-3-(1-methylethyl)-benzene	1-(prop-1-en-2-yl)-3-(propan-2-yl)benzene	InChI=1S/C12H16/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-8,10H,1H2,2-4H3				hmdb	HMDB61814;	;pmid	24421258	23247570;	;formula	C12H16
chebi:99347				(2S,3S,4S)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)-2-azetidinecarbonitrile		332.419	COUPNDMEVDHIHS-ZACQAIPSSA-N	C17H20N2O3S	CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2C#N)S(=O)(=O)C)CO	InChI=1S/C17H20N2O3S/c1-3-4-5-6-13-7-9-14(10-8-13)17-15(11-18)19(16(17)12-20)23(2,21)22/h7-10,15-17,20H,3-4,12H2,1-2H3/t15-,16-,17+/m1/s1				lincs	LSM-10726;	;formula	C17H20N2O3S
chebi:111780				4-chloro-N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide		592.192	YELAEPJECDEDIZ-SYZUXVNWSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	InChI=1S/C30H42ClN3O5S/c1-21-17-34(22(2)20-35)30(36)16-24-15-26(32-40(37,38)27-12-9-25(31)10-13-27)11-14-28(24)39-29(21)19-33(3)18-23-7-5-4-6-8-23/h9-15,21-23,29,32,35H,4-8,16-20H2,1-3H3/t21-,22-,29-/m0/s1	C30H42ClN3O5S		chebi:35358		lincs	LSM-23193;	;formula	C30H42ClN3O5S
chebi:40589				4-\{[(2R,5S)-5-\{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl\}pyrrolidin-2-yl]methoxy\}-3-tert-butylbenzoic acid		403.51524	4-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHOXY}-3-TERT-BUTYLBENZOIC ACID	C22H33N3O4	HSZIDSCIKNQFGX-RYRKJORJSA-N	InChI=1S/C22H33N3O4/c1-22(2,3)17-11-14(21(27)28)6-9-19(17)29-13-15-7-8-18(24-15)20(26)25-10-4-5-16(25)12-23/h6,9,11,15-16,18,24H,4-5,7-8,10,12-13,23H2,1-3H3,(H,27,28)/t15-,16+,18+/m1/s1	[H]OC(=O)c1c([H])c([H])c(OC([H])([H])[C@]2([H])N([H])[C@]([H])(C(=O)N3C([H])([H])C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])N([H])[H])C([H])([H])C2([H])[H])c(c1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]	4-{[(2R,5S)-5-{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methoxy}-3-tert-butylbenzoic acid				pdbechem	ADF;	;formula	C22H33N3O4
chebi:96049				3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide		440.536	InChI=1S/C24H32N4O4/c1-15-13-28(16(2)14-29)24(31)20-10-19(11-26-22(20)32-21(15)12-25-3)17-7-6-8-18(9-17)23(30)27(4)5/h6-11,15-16,21,25,29H,12-14H2,1-5H3/t15-,16+,21+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@H]1CNC)[C@@H](C)CO	JOFZJSROTWODFL-XFQAVAEZSA-N	C24H32N4O4				lincs	LSM-7428;	;formula	C24H32N4O4
chebi:83172				N-tetracosenoylsphingosine-1-phosphocholine		C47H93N2O6P	24:1 sphingomyelin	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	N-(tetracosenoyl)-sphing-4-enine-1-phosphocholine	813.2249		chebi:17636		formula	C47H93N2O6P
chebi:132963				butyl 2-(4-\{[5-(trifluoromethyl)pyridin-2-yl]oxy\}phenoxy)propanoate		C19H20F3NO4	VAIZTNZGPYBOGF-UHFFFAOYSA-N	InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3	butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate	C1(=CC=C(N=C1)OC2=CC=C(C=C2)OC(C(OCCCC)=O)C)C(F)(F)F	383.362		chebi:35618	chebi:33308		formula	C19H20F3NO4
chebi:95189				LSM-6471		C27H45NO2	415.653	XYNPYHXGMWJBLV-NYAPYGRYSA-N	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C)O[C@@]16CCC(CN6)C	InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16?,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1				lincs	LSM-6471;	;formula	C27H45NO2
chebi:66047				3-hydroxymethyl-4-methyl-furan-2(5H)-one		128.12590	C6H8O3	HVNDECDCMWQSGR-UHFFFAOYSA-N	InChI=1S/C6H8O3/c1-4-3-9-6(8)5(4)2-7/h7H,2-3H2,1H3	CC1=C(CO)C(=O)OC1	3-(hydroxymethyl)-4-methylfuran-2(5H)-one		chebi:50523	chebi:15734		reaxys	18852551;	;formula	C6H8O3
chebi:2941				axillarin		KIGVXRGRNLQNNI-UHFFFAOYSA-N	346.28830	InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3	C17H14O8	Quercetagetin 3,6-dimethyl ether	3,6-Dimethoxyquercetagetin	COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c1O	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4H-1-benzopyran-4-one	3',4',5,7-Tetrahydroxy-3,6-dimethoxyflavone		chebi:23798		wikipedia	Axillarin;	;kegg	C10021;	;formula	C17H14O8;	;lipid_maps_instance	LMPK12112990;	;cas	5188-73-8;	;reaxys	1269336;	;knapsack	C00004684;	;pmid	24689280	25541045	25924515
chebi:2439				acroptilin		(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-bis(methylidene)-2-oxodecahydro-2H-spiro[azuleno[4,5-b]furan-9,2'-oxiran]-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoate	InChI=1S/C19H23ClO7/c1-8-4-11(26-17(23)18(3,24)6-20)13-9(2)16(22)27-15(13)14-10(8)5-12(21)19(14)7-25-19/h10-15,21,24H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18+,19-/m0/s1	RFRUYYQMUJRBAN-LKUPFZQBSA-N	398.83442	Acroptilin	[H][C@@]12C[C@H](O)[C@@]3(CO3)[C@]1([H])[C@@]1([H])OC(=O)C(=C)[C@]1([H])[C@H](CC2=C)OC(=O)[C@](C)(O)CCl	C19H23ClO7	Chlorohyssopifolin C		chebi:35681	chebi:37667	chebi:32955	chebi:26878		cas	41787-75-1;	;kegg	C09288;	;knapsack	C00003206;	;formula	C19H23ClO7
chebi:19232				2'-alpha-mannosyl-L-tryptophan		2'-alpha-mannosyltryptophan	C17H22N2O7	O1[C@@H]([C@H]([C@H]([C@@H]([C@H]1CO)O)O)O)C2=C(C3=C(N2)C=CC=C3)C[C@@H](C(=O)O)N	2'-tryptophan C-mannoside	InChI=1S/C17H22N2O7/c18-9(17(24)25)5-8-7-3-1-2-4-10(7)19-12(8)16-15(23)14(22)13(21)11(6-20)26-16/h1-4,9,11,13-16,19-23H,5-6,18H2,(H,24,25)/t9-,11+,13+,14-,15-,16+/m0/s1	C(2)-alpha-D-mannopyranosyl-L-tryptophan	366.366	2'-alpha-D-mannosyl-L-tryptophan	2'-alpha-D-mannosyltryptophan	(1R)-1,5-anhydro-1-{3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-2-yl}-D-mannitol	CPXSBHKDEPPWIX-RAYCSJGISA-N				reaxys	8450900;	;formula	C17H22N2O7
chebi:104866				1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		SIHQACFNVCTPOW-BCVXLEMTSA-N	582.775	InChI=1S/C33H50N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h7-9,13-16,18,23-26,31,38H,10-12,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25+,26+,31+/m0/s1	C33H50N4O5	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3		chebi:24995		lincs	LSM-16229;	;formula	C33H50N4O5
chebi:38853				decalin		Naphthan	InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2	Dekahydronaphthalin	perhydronaphthalene	C10H18	C1CCC2CCCCC2C1	138.24992	decalin	naphthane	bicyclo[4.4.0]decane	Dekalin	Decahydronaphthalin	decahydronaphthalene	NNBZCPXTIHJBJL-UHFFFAOYSA-N				wikipedia	Decalin;	;cas	91-17-8;	;gmelin	185147;	;formula	C10H18;	;beilstein	878165;	;reaxys	878165;	;pmid	24689596	23510204	23263676
chebi:73213				4-oxobutyl alpha-L-rhamnoside		[H]C(=O)CCCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	4-(O-6-deoxy-alpha-L-mannosyl)butanal	234.24630	4-[(rhamnnopyranosyl)oxy]butyraldehyde	4-(O-6-deoxy-alpha-L-mannopyranosyl)butyraldehyde	4-oxobutyl 6-deoxy-alpha-L-mannoside	4-(O-alpha-L-rhamnopyranosyl)butanal	MSMONLPMACSQBF-SRQGCSHVSA-N	InChI=1S/C10H18O6/c1-6-7(12)8(13)9(14)10(16-6)15-5-3-2-4-11/h4,6-10,12-14H,2-3,5H2,1H3/t6-,7-,8+,9+,10+/m0/s1	4-(O-6-deoxy-alpha-L-mannosyl)butyraldehyde	4-(alpha-L-rhamnosyloxy)butanal	4-(O-alpha-L-rhamnosyl)butyraldehyde	4-(6-deoxy-alpha-L-mannopyranosyloxy)butanal	4-oxobutyl alpha-L-rhamnopyranoside	4-(O-alpha-L-rhamnosyl)butanal	4-[(6-deoxy-alpha-L-mannopyranosyl)oxy]butyraldehyde	4-(6-deoxy-alpha-L-mannopyranosyloxy)butyraldehyde	C10H18O6	4-(O-alpha-L-rhamnopyranosyl)butyraldehyde	4-(alpha-L-rhamnopyranosyloxy)butanal	4-(alpha-L-rhamnosyloxy)butyraldehyde	4-(O-6-deoxy-alpha-L-mannopyranosyl)butanal	4-[(6-deoxy-alpha-L-mannopyranosyl)oxy]butanal	4-[(rhamnnopyranosyl)oxy]butanal	4-oxobutyl 6-deoxy-alpha-L-mannopyranoside	4-(alpha-L-rhamnopyranosyloxy)butyraldehyde		chebi:17478	chebi:27848		reaxys	21120033;	;formula	C10H18O6;	;pmid	21080675
chebi:122076				2-[(2-methylphenyl)methylthio]-5-pyridin-4-yl-1,3,4-oxadiazole		ILKVIRGQIRHLQF-UHFFFAOYSA-N	C15H13N3OS	CC1=CC=CC=C1CSC2=NN=C(O2)C3=CC=NC=C3	283.350	InChI=1S/C15H13N3OS/c1-11-4-2-3-5-13(11)10-20-15-18-17-14(19-15)12-6-8-16-9-7-12/h2-9H,10H2,1H3		chebi:35683		lincs	LSM-33519;	;formula	C15H13N3OS
chebi:125908				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		C27H32Cl2F3N3O4	WYNCONGFJQZCFS-WOGXIUBCSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	InChI=1S/C27H32Cl2F3N3O4/c1-16-12-35(17(2)15-36)26(38)20-11-19(33-25(37)8-9-27(30,31)32)5-7-23(20)39-24(16)14-34(3)13-18-4-6-21(28)22(29)10-18/h4-7,10-11,16-17,24,36H,8-9,12-15H2,1-3H3,(H,33,37)/t16-,17-,24+/m0/s1	590.463		chebi:23697		lincs	LSM-37475;	;formula	C27H32Cl2F3N3O4
chebi:28675		chebi:23651	chebi:4468		dextrin		(C12H20O11)n	Dextrin	dextrin		chebi:23652		wikipedia	Dextrin;	;cas	9004-53-9;	;kegg	D06507	C00721	G10545;	;formula	(C12H20O11)n
chebi:105093				2-amino-1-[2-(4-morpholinyl)ethyl]-N-prop-2-enyl-3-pyrrolo[3,2-b]quinoxalinecarboxamide		InChI=1S/C20H24N6O2/c1-2-7-22-20(27)16-17-19(24-15-6-4-3-5-14(15)23-17)26(18(16)21)9-8-25-10-12-28-13-11-25/h2-6H,1,7-13,21H2,(H,22,27)	380.444	C=CCNC(=O)C1=C(N(C2=NC3=CC=CC=C3N=C12)CCN4CCOCC4)N	ZSIXUEIWVDVPSR-UHFFFAOYSA-N	C20H24N6O2				lincs	LSM-16456;	;formula	C20H24N6O2
chebi:38411				chlorocarboxylic acid anion		chlorocarboxylic acid anion	chlorocarboxylic acid anions		chebi:29067		formula	
chebi:125230				(4R)-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-4-(phenylmethyl)-5H-oxazole-4-carboxamide		C24H30N2O5	InChI=1S/C24H30N2O5/c1-29-15-5-13-25-23(28)24(17-19-7-3-2-4-8-19)18-31-22(26-24)20-9-11-21(12-10-20)30-16-6-14-27/h2-4,7-12,27H,5-6,13-18H2,1H3,(H,25,28)/t24-/m1/s1	COCCCNC(=O)[C@]1(COC(=N1)C2=CC=C(C=C2)OCCCO)CC3=CC=CC=C3	MBUSULDPCTYKRU-XMMPIXPASA-N	426.506				lincs	LSM-36698;	;formula	C24H30N2O5
chebi:85413				5-hydroxyectoine zwitterion		InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1	(5S,6S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidin-1-ium-6-carboxylate	158.15520	5-hydroxyectoine	CC1=[NH+][C@@H]([C@@H](O)CN1)C([O-])=O	KIIBBJKLKFTNQO-WHFBIAKZSA-N	C6H10N2O3				formula	C6H10N2O3
chebi:111834				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		483.561	InChI=1S/C25H33N5O5/c1-6-23(31)28-18-7-8-19-21(11-18)35-15-17(3)30(25(33)20-12-26-9-10-27-20)13-16(2)22(34-5)14-29(4)24(19)32/h7-12,16-17,22H,6,13-15H2,1-5H3,(H,28,31)/t16-,17+,22-/m1/s1	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=NC=CN=C3)C)OC)C	C25H33N5O5	LUHNOTAECPFVLC-HYFFOGBASA-N		chebi:24995		lincs	LSM-23247;	;formula	C25H33N5O5
chebi:102318				N-[(4S,7R,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C27H43N3O4/c1-6-9-26(31)28-22-12-13-24-23(14-22)27(32)29(4)17-25(33-5)19(2)15-30(20(3)18-34-24)16-21-10-7-8-11-21/h12-14,19-21,25H,6-11,15-18H2,1-5H3,(H,28,31)/t19-,20+,25+/m1/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C	VSOIFNIWZGPCNV-RNHFSVANSA-N	C27H43N3O4	473.649		chebi:24995		lincs	LSM-13671;	;formula	C27H43N3O4
chebi:52699				1-hydroxy-3-oxobenziodoxole		AZJIXRYFAZOEMC-UHFFFAOYSA-N	OI1OC(=O)c2ccccc12	1,3-Dihydro-1-hydroxy-3-oxo-1,2-benziodoxole	1-hydroxy-1lambda(3),2-benziodoxol-3(1H)-one	264.01730	InChI=1S/C7H5IO3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,10H	C7H5IO3				cas	131-62-4;	;beilstein	140804;	;pmid	19082096;	;formula	C7H5IO3
chebi:109983				2-(dimethylamino)-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO	LXUHOAUTESRKLV-SELNLUPBSA-N	C26H36N4O4	468.589	InChI=1S/C26H36N4O4/c1-17-7-9-20(10-8-17)21-11-22-25(27-12-21)34-23(14-29(6)24(32)15-28(4)5)18(2)13-30(26(22)33)19(3)16-31/h7-12,18-19,23,31H,13-16H2,1-6H3/t18-,19+,23-/m1/s1				lincs	LSM-21410;	;formula	C26H36N4O4
chebi:29814				isofulminic acid		O[N+]#[C-]	OTXBWGUYZNKPMG-UHFFFAOYSA-N	carbidohydroxidonitrogen	CHNO	HONC	lambda(2)-methylidenehydroxylamine	CNOH	InChI=1S/CHNO/c1-2-3/h3H	Isoknallsaeure	[N(C)OH]	43.02478				gmelin	49027;	;formula	CHNO
chebi:91530				3-(2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl)phenol		LEPBHAAYNPPRRA-UHFFFAOYSA-N	InChI=1S/C23H24N2O/c1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22/h2-8,11,13,19,26H,9-10,12,14-15H2,1H3	C23H24N2O	344.450	CN1CCC2(CC3=NC4=CC=CC=C4C=C3CC2C1)C5=CC(=CC=C5)O				lincs	LSM-1317;	;formula	C23H24N2O
chebi:5197				Furofoline I		265.264	Cn1c2ccccc2c(=O)c2c(O)cc3occc3c12	Furofoline I	InChI=1S/C16H11NO3/c1-17-11-5-3-2-4-9(11)16(19)14-12(18)8-13-10(15(14)17)6-7-20-13/h2-8,18H,1H3	C16H11NO3	ZFFUGPKCSIVPEI-UHFFFAOYSA-N				cas	6254-22-4;	;kegg	C10681;	;knapsack	C00002163	C00024253;	;formula	C16H11NO3
chebi:70331				(+)-morelloflavone		GFWPWSNIXRDQJC-PXJZQJOASA-N	C30H20O11	Fukugetin	(2R,3S)-2'-(3,4-dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H,4'H-[3,8'-bi-1-benzopyran]-4,4'-dione	556.47320	Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(O)c2C(=O)[C@H]1c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1	InChI=1S/C30H20O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-11,27,29,31-37H/t27-,29+/m1/s1		chebi:24697		wikipedia	Morelloflavone;	;formula	C30H20O11;	;cas	16851-21-1;	;pmid	21028890;	;knapsack	C00006435;	;reaxys	1633274
chebi:114561				N-[6-amino-2-[[2-(4-methyl-1-piperidinyl)-2-oxoethyl]thio]-4-oxo-1H-pyrimidin-5-yl]benzamide		QMTQSRKDUJCMMI-UHFFFAOYSA-N	401.484	InChI=1S/C19H23N5O3S/c1-12-7-9-24(10-8-12)14(25)11-28-19-22-16(20)15(18(27)23-19)21-17(26)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,21,26)(H3,20,22,23,27)	CC1CCN(CC1)C(=O)CSC2=NC(=O)C(=C(N2)N)NC(=O)C3=CC=CC=C3	C19H23N5O3S				lincs	LSM-26022;	;formula	C19H23N5O3S
chebi:17048		chebi:14669	chebi:25595	chebi:7636		nororientaline		WQTCGADWPORGNB-UHFFFAOYSA-N	1-(4-hydroxy-3-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol	315.36368	Nororientaline	COc1cc(CC2NCCc3cc(OC)c(O)cc23)ccc1O	InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3	C18H21NO4				beilstein	314888;	;kegg	C05317;	;formula	C18H21NO4
chebi:115306				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C23H32N4O4S/c1-15-11-27(13-22-24-8-9-32-22)16(2)14-31-20-7-6-18(25-17(3)28)10-19(20)23(29)26(4)12-21(15)30-5/h6-10,15-16,21H,11-14H2,1-5H3,(H,25,28)/t15-,16-,21-/m0/s1	460.592	DJUMVAZPGRPTOB-QYWGDWMGSA-N	C23H32N4O4S	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3		chebi:24995		lincs	LSM-26763;	;formula	C23H32N4O4S
chebi:106200				1-[[(2S,3R)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		444.568	CCCNC(=O)N(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CCCC3)[C@H](C)CO)C	InChI=1S/C24H36N4O4/c1-5-10-25-24(31)27(4)14-21-16(2)13-28(17(3)15-29)23(30)20-11-19(12-26-22(20)32-21)18-8-6-7-9-18/h8,11-12,16-17,21,29H,5-7,9-10,13-15H2,1-4H3,(H,25,31)/t16-,17-,21-/m1/s1	C24H36N4O4	FYPIPCFJMPJNQJ-CBGDNZLLSA-N		chebi:35618		lincs	LSM-17561;	;formula	C24H36N4O4
chebi:85584				phosphatidylcholine O-42:2		phosphatidylcholine(O-42:2)	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	C50H98NO7P	856.2894	PC(O-42:2)	PC O-42:2	GPCho(O-42:2)		chebi:68489		formula	C50H98NO7P
chebi:109415				N-[2-(3-acetamidophenyl)-3H-benzimidazol-5-yl]acetamide		LJKOXLDKQJOYSH-UHFFFAOYSA-N	InChI=1S/C17H16N4O2/c1-10(22)18-13-5-3-4-12(8-13)17-20-15-7-6-14(19-11(2)23)9-16(15)21-17/h3-9H,1-2H3,(H,18,22)(H,19,23)(H,20,21)	C17H16N4O2	CC(=O)NC1=CC2=C(C=C1)N=C(N2)C3=CC(=CC=C3)NC(=O)C	308.335				lincs	LSM-20813;	;formula	C17H16N4O2
chebi:79829				6alpha-Fluoropregn-4-ene-3,11,20-trione		C21H27FO3	6alpha-Fluoro-11-oxoprogesterone	346.43570	YPUQOVRDUFZIKX-CQMXKPHISA-N	InChI=1S/C21H27FO3/c1-11(23)14-4-5-15-13-9-17(22)16-8-12(24)6-7-20(16,2)19(13)18(25)10-21(14,15)3/h8,13-15,17,19H,4-7,9-10H2,1-3H3/t13-,14+,15-,17-,19+,20-,21+/m0/s1	CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C				kegg	C15327;	;formula	C21H27FO3
chebi:121005				N-(2-fluorophenyl)-4-phenylmethoxybenzamide		InChI=1S/C20H16FNO2/c21-18-8-4-5-9-19(18)22-20(23)16-10-12-17(13-11-16)24-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,22,23)	LAKFNQDTQMMYJV-UHFFFAOYSA-N	321.346	C20H16FNO2	C1=CC=C(C=C1)COC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3F		chebi:22702		lincs	LSM-32448;	;formula	C20H16FNO2
chebi:33630				diatomic aluminium		Al2	diatomic aluminum				formula	Al2
chebi:31497				Dimetacrine tartrate		Dimetacrine bitartrate	IIYKUJVECNNTEY-LREBCSMRSA-N	Dimetacrine tartrate	O[C@H]([C@@H](O)C(O)=O)C(O)=O.CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc12	C20H26N2.C4H6O6	InChI=1S/C20H26N2.C4H6O6/c1-20(2)16-10-5-7-12-18(16)22(15-9-14-21(3)4)19-13-8-6-11-17(19)20;5-1(3(7)8)2(6)4(9)10/h5-8,10-13H,9,14-15H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1	444.522				cas	3759-07-7;	;kegg	C12959;	;formula	C20H26N2.C4H6O6
chebi:61997				glucosyl-(heptosyl)2-(KDO)2-lipid A(6-)		glucosyl-(heptosyl)2-(KDO)2-lipid A	InChI=1S/C130H236N2O56P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)173-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)178-119-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)172-97(147)67-61-55-49-43-36-30-24-18-12-6)122(170-80-93-105(153)118(177-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(175-93)188-190(167,168)169)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)176-94(117(119)187-189(164,165)166)81-171-129(127(160)161)74-91(184-130(128(162)163)73-86(140)103(151)114(185-130)89(143)77-135)116(115(186-129)90(144)78-136)181-125-110(158)121(109(157)112(179-125)87(141)75-133)183-126-111(159)120(108(156)113(180-126)88(142)76-134)182-124-107(155)106(154)104(152)92(79-137)174-124/h82-94,101-126,133-144,151-159H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,160,161)(H,162,163)(H2,164,165,166)(H2,167,168,169)/p-6/t82-,83-,84-,85-,86-,87+,88+,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109-,110+,111+,112-,113-,114-,115-,116-,117-,118-,119-,120+,121+,122-,123-,124-,125-,126-,129-,130-/m1/s1	2779.150	[C@H]1(OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O[C@@H]1CO[C@@]3(C[C@@H](O[C@]4(C([O-])=O)C[C@@H](O)[C@H]([C@](O4)([C@H](O)CO)[H])O)[C@@H](O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)[C@H](CO)O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)[C@](O3)([C@@H](CO)O)[H])C([O-])=O	glucosyl-(heptosyl)2-(KDO)2-lipid A hexaanion	alpha-D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A hexaanion	C130H230N2O56P2	UMRPQNDYTAXFNB-AVRUCYGASA-H	alpha-D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A(6-)	glucosyl-(heptosyl)2-(Kdo)2-lipid A		chebi:60086		formula	C130H230N2O56P2
chebi:10575				gamma-nonanolactone		OALYTRUKMRCXNH-QMMMGPOBSA-N	gamma-Nonalactone	CCCCC[C@H]1CCC(=O)O1	Dihydro-5-pentyl-2(3H)-furanone	C9H16O2	5-pentyloxolan-2-one	156.222	InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3/t8-/m0/s1		chebi:22950		kegg	C08501;	;hmdb	HMDB31531;	;formula	C9H16O2;	;cas	57084-16-9	104-61-0;	;pmid	20809147;	;knapsack	C00001318
chebi:82673				2-amino-6,7-dimethyl-4-oxo-8-(1'-D-ribityl)-4,8-dihydropteridine		XJXNCCRIMITPRF-XKSSXDPKSA-N	InChI=1S/C13H19N5O5/c1-5-6(2)18(3-7(20)10(22)8(21)4-19)11-9(15-5)12(23)17-13(14)16-11/h7-8,10,19-22H,3-4H2,1-2H3,(H2,14,17,23)/t7-,8+,10-/m0/s1	C13H19N5O5	1-(2-amino-6,7-dimethyl-4-oxopteridin-8(4H)-yl)-1-deoxy-D-ribitol	Cc1nc2c(nc(N)nc2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C	325.32050				reaxys	6533210;	;formula	C13H19N5O5;	;pmid	5456141
chebi:119711				N-[[(2S,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		XZDMLRGMHLQVSQ-BPYKYCOYSA-N	InChI=1S/C29H36N4O5/c1-20-17-33(21(2)19-34)28(36)24-13-23(8-11-29(37)9-4-5-10-29)16-31-27(24)38-25(20)18-32(3)26(35)14-22-7-6-12-30-15-22/h6-7,12-13,15-16,20-21,25,34,37H,4-5,9-10,14,17-19H2,1-3H3/t20-,21+,25+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@H](C)CO	C29H36N4O5	520.621		chebi:35618		lincs	LSM-31156;	;formula	C29H36N4O5
chebi:79856				17beta-Hydroxy-17-methyl-5alpha-androstane-3,11-dione		SLGYIGUMKJYZLP-ZBXKYCABSA-N	C20H30O3	InChI=1S/C20H30O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h12,14-15,17,23H,4-11H2,1-3H3/t12-,14-,15-,17+,18-,19-,20-/m0/s1	318.45040	C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C				kegg	C15354;	;formula	C20H30O3
chebi:77396				long-chain primary fatty alcohol		RCH2OH	a long-chain primary fatty alcohol	OC[*]	alpha-methylene long chain fatty alcohol	CH3OR	1-methylene long chain fatty alcohol		chebi:15734	chebi:17135		formula	CH3OR
chebi:21165				GDP-alpha-D-mannosylchitobiosyldiphosphodolichol		GDP-alpha-D-mannosylchitobiosyldiphosphodolichol	GDP-alpha-D-mannosylchitobiosyldiphosphodolichols		chebi:23102		formula	
chebi:48282				5-methoxy-N,N-diisopropyltryptamine		DNBPMBJFRRVTSJ-UHFFFAOYSA-N	C17H26N2O	N-{2-[5-(methyloxy)-1H-indol-3-yl]ethyl}-N-(propan-2-yl)propan-2-amine	274.40110	COc1ccc2[nH]cc(CCN(C(C)C)C(C)C)c2c1	5-MeO-DIPT	InChI=1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3	N-isopropyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propan-2-amine	5-methoxy-N,N-bis(1-methylethyl)-1H-indole-3-ethanamine	N-(1-methylethyl)-N-{2-[5-(methyloxy)-1H-indol-3-yl]ethyl}propan-2-amine				cas	4021-34-5;	;drugbank	DB01441;	;beilstein	482371;	;formula	C17H26N2O
chebi:61057				tacrolimus hydrate		(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone--water (1/1)	tacrolimus monohydrate	822.03340	C44H71NO13	Prograf	Protopic	tacrolimus	InChI=1S/C44H69NO12.H2O/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7;/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3;1H2/b25-19+,27-21+;/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+;/m0./s1	(-)-(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone monohydrate	NWJQLQGQZSIBAF-MLAUYUEBSA-N	tsukubaenolide hydrate	O.CO[C@@H]1C[C@@H](CC[C@H]1O)\\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@@H](C)C\\C(C)=C\\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC				cas	109581-93-3;	;drugbank	DB00864;	;kegg	D00107;	;reaxys	6265275;	;formula	C44H71NO13
chebi:80401				(22R,23R)-22,23-Dihydroxycampesterol		UJGZOSZMMQGHPD-SBFVNBAVSA-N	CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C28H48O3	432.67890	InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h7,16-18,20-26,29-31H,8-15H2,1-6H3/t17-,18-,20-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1		chebi:3098		kegg	C16252;	;formula	C28H48O3
chebi:57428				(3R)-beta-leucine zwitterion		InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1	131.17290	CC(C)[C@H]([NH3+])CC([O-])=O	(3R)-3-azaniumyl-4-methylpentanoate	GLUJNGJDHCTUJY-RXMQYKEDSA-N	beta-leucine zwitterion	C6H13NO2				metacyc	CPD-2041;	;formula	C6H13NO2
chebi:62117				6beta-hydroxyprogesterone		(6beta)-6-hydroxypregn-4-ene-3,20-dione	PWCLWZOSAFOXFL-CXICGXRGSA-N	InChI=1S/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19+,20+,21+/m0/s1	6beta-hydroxyprogesterone	C21H30O3	6beta-hydroxy-4-pregnene-3,20-dione	6beta-hydroxy-4-pregnen-3,20-dione	3,20-dioxopregn-4-en-6beta-ol	[H][C@@]12C[C@@H](O)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O	6beta-hydroxydeoxycorticosterone	330.46110		chebi:36885	chebi:47909		cas	604-19-3;	;reaxys	3218996;	;formula	C21H30O3
chebi:99944				2-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(3-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CN=CC=C3	InChI=1S/C27H36N4O6/c1-18-14-31(26(33)11-20-7-6-10-28-13-20)19(2)16-37-23-9-8-21(29-25(32)17-35-4)12-22(23)27(34)30(3)15-24(18)36-5/h6-10,12-13,18-19,24H,11,14-17H2,1-5H3,(H,29,32)/t18-,19+,24+/m1/s1	C27H36N4O6	512.599	JHQFRDYLQMIJCM-IMWIBFENSA-N		chebi:24995		lincs	LSM-11323;	;formula	C27H36N4O6
chebi:39338				(1R)-trans-(alphaS)-cypermethrin		InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20+/m1/s1	CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1	(S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate	KAATUXNTWXVJKI-GGPKGHCWSA-N	C22H19Cl2NO3	416.29660		chebi:50351		beilstein	8515823	2228067;	;formula	C22H19Cl2NO3
chebi:29931				dihydroxidodioxidophosphorus(.)		(HO)2PO2(.)	[H]OP([O])(=O)O[H]	FPENSXCWDDOFJI-UHFFFAOYSA-N	[PO2(OH)2](.)	H2O4P	96.98724	InChI=1S/H2O4P/c1-5(2,3)4/h(H2,1,2,3)	dihydroxidodioxidophosphorus(.)				formula	H2O4P
chebi:90806				alpha-D-Manp-(1->3)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		InChI=1S/C58H100N2O52P2/c1-12(66)59-23-32(75)44(17(6-64)98-50(23)87)107-51-24(60-13(2)67)33(76)45(18(7-65)102-51)108-56-43(86)47(110-58-49(38(81)27(70)16(5-63)101-58)112-55-41(84)36(79)29(72)22(106-55)11-97-114(91,92)93)31(74)20(104-56)8-94-52-42(85)46(109-53-39(82)34(77)25(68)14(3-61)99-53)30(73)19(103-52)9-95-57-48(37(80)26(69)15(4-62)100-57)111-54-40(83)35(78)28(71)21(105-54)10-96-113(88,89)90/h14-58,61-65,68-87H,3-11H2,1-2H3,(H,59,66)(H,60,67)(H2,88,89,90)(H2,91,92,93)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46+,47+,48+,49+,50?,51+,52+,53-,54-,55-,56+,57+,58-/m1/s1	C58H100N2O52P2	JDKLMTKFNGDJJO-LHSPMWONSA-N	1719.347	alpha-D-mannosyl-(1->3)-[6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)-[6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)COP(=O)(O)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)COP(=O)(O)O)O)O)O)O)O)NC(C)=O)O)NC(C)=O)O	alpha-D-Man-(1->3)-[Man6P-alpha-D-Man-(1->2)-alpha-D-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man6P-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc	alpha-D-mannopyranosyl-(1->3)-[6-O-phosphono-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)-[6-O-phosphono-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose				pmid	26503547;	;formula	C58H100N2O52P2
chebi:61387				undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-)		N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimelyl-D-alanyl-D-alanine-diphosphoundecaprenol	InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/p-4/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-53-/t67-,68+,69-,70-,72-,73+,74-,75-,77-,78-,79-,87-/m1/s1	1713.01520	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O	PNWZQTONLRRPST-KLDRQJOASA-J	C87H139N7O23P2				metacyc	C5;	;formula	C87H139N7O23P2
chebi:77168				14-hydroxymyristic acid		14-hydroxytetradecanoic acid	OCCCCCCCCCCCCCC(O)=O	JOSXCARTDOQGLV-UHFFFAOYSA-N	omega-hydroxytetradecanoic acid	omega-hydroxymyristic acid	InChI=1S/C14H28O3/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(16)17/h15H,1-13H2,(H,16,17)	244.37030	C14H28O3		chebi:15904	chebi:10615		cas	17278-74-9;	;reaxys	1778890;	;formula	C14H28O3;	;lipid_maps_instance	LMFA01050044
chebi:110100				N-[[(2S,3S)-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		InChI=1S/C24H30FN3O5/c1-15-11-28(16(2)13-29)24(31)19-9-17(18-7-5-6-8-20(18)25)10-26-23(19)33-21(15)12-27(3)22(30)14-32-4/h5-10,15-16,21,29H,11-14H2,1-4H3/t15-,16+,21+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO	C24H30FN3O5	459.511	PQYRKZJHUJLFNK-GCKMJXCFSA-N				lincs	LSM-21527;	;formula	C24H30FN3O5
chebi:78569				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(2-)		alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-alpha-N-acetylneuraminosyl-(2->6)-N-acetyl-beta-D-galactosaminyl-(1->4)- beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine(2-)	C67H111N4O39R	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)- beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(2-)		chebi:88057	chebi:90246		formula	C67H111N4O39R
chebi:57276				feruloyl-CoA(4-)		COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)ccc1O	C31H40N7O19P3S	feruloyl-CoA	GBXZVJQQDAJGSO-HSJNEKGZSA-J	feruloyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	feruloyl-CoA tetraanion	939.67100	InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t20-,24-,25-,26+,30-/m1/s1	4-hydroxy-3-methoxycinnamoyl-CoA(4-)		chebi:58342		formula	C31H40N7O19P3S
chebi:81492				2'-Hydroxy-MDCA		163.15010	Oc1cc2OCOc2cc1\\C=C\\[*]	C9H7O3				kegg	C18088;	;formula	C9H7O3
chebi:121127				3-(2-ethoxy-6-methyl-3-pyridinyl)-5-(2-pyridinyl)-1,2,4-oxadiazole		MIRTYCBHRCDTEA-UHFFFAOYSA-N	C15H14N4O2	282.298	InChI=1S/C15H14N4O2/c1-3-20-14-11(8-7-10(2)17-14)13-18-15(21-19-13)12-6-4-5-9-16-12/h4-9H,3H2,1-2H3	CCOC1=C(C=CC(=N1)C)C2=NOC(=N2)C3=CC=CC=N3		chebi:35618		lincs	LSM-32570;	;formula	C15H14N4O2
chebi:16009		chebi:2337	chebi:12273		9-riburonosyladenine		9-beta-D-ribofuranuronosyl-9H-purin-6-amine	Ado-5'-COOH	InChI=1S/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/t4-,5+,6-,9+/m0/s1	9-Riburonosyladenine	281.22504	adenosine-5'-carboxylic acid	C10H11N5O5	9-beta-D-ribofuranuronosyladenine	IBYWUFHJUDTSOC-SOVPELCUSA-N	1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-ribofuranuronic acid	Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(O)=O	adenosine 5'-carboxylic acid		chebi:26394		beilstein	627742;	;cas	3415-09-6;	;formula	C10H11N5O5
chebi:67629				(+)-(7R,7'R,8S,8'S)-4'-hydroxy-3,3',4,5,5'-pentamethoxy-7,7'-epoxylignan-9,9'-diol		450.47890	InChI=1S/C23H30O9/c1-27-16-6-12(7-17(28-2)20(16)26)21-14(10-24)15(11-25)22(32-21)13-8-18(29-3)23(31-5)19(9-13)30-4/h6-9,14-15,21-22,24-26H,10-11H2,1-5H3/t14-,15-,21+,22+/m1/s1	TXNROPYUDLUIHU-SDVFQCAASA-N	COc1cc(cc(OC)c1O)[C@@H]1O[C@H]([C@H](CO)[C@H]1CO)c1cc(OC)c(OC)c(OC)c1	4-[(2R,3S,4S,5R)-3,4-bis(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)tetrahydrofuran-2-yl]-2,6-dimethoxyphenol	C23H30O9		chebi:15734	chebi:51683		pmid	21469695;	;formula	C23H30O9;	;reaxys	26278236
chebi:24121				fucosyl oligoglycosylceramide		fucosylglycolipids	fucolipids	fucosyl oligoglycosylceramides		chebi:36520		formula	
chebi:59415				L-Thr-(N->6)-alpha-D-Galp6d3OAc-(1->3)-beta-D-GalpNAc		InChI=1S/C20H32N2O15/c1-5(24)9(18(31)32)22-17(30)16-12(28)15(34-7(3)26)13(29)20(37-16)36-14-10(21-6(2)25)19(33)35-8(4-23)11(14)27/h5,8-16,19-20,23-24,27-29,33H,4H2,1-3H3,(H,21,25)(H,22,30)(H,31,32)/t5-,8-,9+,10-,11+,12-,13-,14-,15+,16+,19-,20+/m1/s1	YPMQJSYGGULWOU-MDGYNGSPSA-N	L-Thr-6-alpha-D-GalpA-3-OAc-(1->3)-beta-D-GalpNAc	3-(3-O-acetyl-6-deoxy-6-threonino-alpha-D-galactopyranuronosyl)-2-acetamido-2-deoxy-alpha-D-galactopyranose	540.47250	L-Thr-6-alpha-D-GalA-3-OAc-(1->3)-beta-D-Gal-NAc	C[C@@H](O)[C@H](NC(=O)[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@H]1O)C(O)=O	C20H32N2O15				pmid	7541754;	;formula	C20H32N2O15
chebi:15954		chebi:42666	chebi:12968	chebi:21002		aldehydo-D-glucose 6-phosphate		InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1	(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl dihydrogen phosphate	260.13580	VFRROHXSMXFLSN-SLPGGIOYSA-N	C6H13O9P	[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O	aldehydo-D-glucose 6-(dihydrogen phosphate)		chebi:14314		pdbechem	G6Q;	;kegg	C03251;	;formula	C6H13O9P;	;beilstein	1728867;	;drugbank	DB03581;	;reaxys	1728867
chebi:78972				ascr#34		18R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-nonadecanoic acid	CGDGMTQYHSCWOZ-FYEJASGKSA-N	444.64500	C25H48O6	C[C@H](CCCCCCCCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	(18R)-18-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]nonadecanoic acid	InChI=1S/C25H48O6/c1-20(30-25-23(27)19-22(26)21(2)31-25)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-24(28)29/h20-23,25-27H,3-19H2,1-2H3,(H,28,29)/t20-,21+,22-,23-,25-/m1/s1		chebi:25384		smid	ascr%2334%0D;	;cas	1355681-83-2;	;pmid	22239548;	;formula	C25H48O6;	;reaxys	22233490
chebi:98656				(2S,3S,4S)-1-[1,3-benzodioxol-5-yl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		C19H16N2O4	InChI=1S/C19H16N2O4/c20-9-14-18(12-4-2-1-3-5-12)15(10-22)21(14)19(23)13-6-7-16-17(8-13)25-11-24-16/h1-8,14-15,18,22H,10-11H2/t14-,15-,18+/m1/s1	C1OC2=C(O1)C=C(C=C2)C(=O)N3[C@@H]([C@H]([C@H]3C#N)C4=CC=CC=C4)CO	336.342	NUSFKYNBTAYYBW-RKVPGOIHSA-N				lincs	LSM-10035;	;formula	C19H16N2O4
chebi:86288				3,3'-dipentyloxacarbocyanine		ZLQJJALHJYCWSH-UHFFFAOYSA-N	417.56260	3-pentyl-2-[3-(3-pentyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium	C27H33N2O2	DiOC5(3)	3,3'-Dipentyl-2,2'-oxacarbocyanine	CCCCCN1C(Oc2ccccc12)=CC=Cc1oc2ccccc2[n+]1CCCCC	InChI=1S/C27H33N2O2/c1-3-5-11-20-28-22-14-7-9-16-24(22)30-26(28)18-13-19-27-29(21-12-6-4-2)23-15-8-10-17-25(23)31-27/h7-10,13-19H,3-6,11-12,20-21H2,1-2H3/q+1				cas	60031-82-5;	;reaxys	4165995;	;formula	C27H33N2O2
chebi:8881		chebi:66307		robustaflavone		6-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	C30H18O10	BORWSEZUWHQTOK-UHFFFAOYSA-N	InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-12,31-35,38H	538.45790	6-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one	Oc1ccc(cc1)-c1cc(=O)c2c(O)c(c(O)cc2o1)-c1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1	Robustaflavone	3',6''-Biapigenin				kegg	C10179;	;formula	C30H18O10	538.45790;	;lipid_maps_instance	LMPK12040005;	;cas	49620-13-5;	;reaxys	1613734;	;knapsack	C00001094;	;pmid	9806485	19280159	10843573
chebi:1730				4'-demethylpodophyllotoxin		[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3OCOc3cc1[C@@H]2O	C21H20O8	InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19-/m0/s1	YVCVYCSAAZQOJI-BTINSWFASA-N	O(4')-demethylpodophyllotoxin	400.37870	(5R,5aR,8aR,9R)-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one	4'-O-demethylpodophyllotoxin				kegg	C10553;	;formula	C21H20O8;	;cas	40505-27-9;	;pmid	23418155	17256902	22939268	21374649;	;knapsack	C00002595;	;reaxys	99005
chebi:113611				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		InChI=1S/C24H36N4O5/c1-14(2)25-24(32)27(5)12-20-15(3)11-28(16(4)13-29)23(31)18-7-6-8-19(21(18)33-20)26-22(30)17-9-10-17/h6-8,14-17,20,29H,9-13H2,1-5H3,(H,25,32)(H,26,30)/t15-,16-,20-/m0/s1	DJIXJENXBPUHIX-FTRWYGJKSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	460.567	C24H36N4O5				lincs	LSM-25043;	;formula	C24H36N4O5
chebi:29027		chebi:18808	chebi:10701		trans-1,2-dichloroethene		InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+	trans-1,2-dichloroethylene	trans-1,2-Dichloroethene	(E)-1,2-dichloroethene	1,2-trans-dichloroethylene	(E)-1,2-dichloroethylene	trans-dichloroethylene	96.94268	KFUSEUYYWQURPO-OWOJBTEDSA-N	trans-Acetylene dichloride	Cl\\C=C\\Cl	C2H2Cl2		chebi:18882		beilstein	1420761;	;kegg	C06791;	;formula	C2H2Cl2;	;gmelin	259701;	;um-bbd_compid	c0034;	;cas	156-60-5	540-59-0
chebi:67266				3-hydroxy-alpha-ionone		InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,11-12,15H,8H2,1-4H3/b6-5+	(3E)-4-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one	208.29670	CC(=O)\\C=C\\C1C(C)=CC(O)CC1(C)C	C13H20O2	FDSNVAKZRJLMJN-AATRIKPKSA-N		chebi:51867	chebi:51689	chebi:35681		reaxys	10339356;	;formula	C13H20O2
chebi:69902				Minutissamide B		C\\C=C1\\NC(=O)[C@H](CC(N)=O)NC(=O)\\C(NC(=O)[C@@H](NC(=O)[C@H](O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O)[C@@H](C)CCCCCCCCCl)C(C)C)=C/C	C51H82ClN13O15	InChI=1S/C51H82ClN13O15/c1-9-29-43(72)59-31(22-35(53)67)45(74)56-27(6)42(71)63-40(28(7)66)51(80)64(8)34(24-37(55)69)50(79)65-21-17-19-33(65)47(76)62-39(26(5)18-15-13-11-12-14-16-20-52)41(70)49(78)61-38(25(3)4)48(77)58-30(10-2)44(73)60-32(23-36(54)68)46(75)57-29/h9-10,25-28,31-34,38-41,66,70H,11-24H2,1-8H3,(H2,53,67)(H2,54,68)(H2,55,69)(H,56,74)(H,57,75)(H,58,77)(H,59,72)(H,60,73)(H,61,78)(H,62,76)(H,63,71)/b29-9+,30-10+/t26-,27+,28+,31-,32-,33-,34-,38-,39+,40-,41+/m0/s1	1152.72800	BVPWTFZHTABZAH-IXKBYUEASA-N		chebi:16670		pmid	21699148;	;formula	C51H82ClN13O15
chebi:40861				(2S,5S)-2-amino-5-(3-fluoro-beta-D-ribofuranosyloxy)-5-hydroxypentanoic acid		299.25026	InChI=1S/C10H18FNO8/c11-10(18)7(15)5(3-13)19-9(10)20-6(14)2-1-4(12)8(16)17/h4-7,9,13-15,18H,1-3,12H2,(H,16,17)/t4-,5+,6-,7+,9+,10+/m0/s1	(2S,5S)-2-amino-5-{[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy}-5-hydroxypentanoic acid (non-preferred name)	2-AMINO-5-(3-FLUORO-3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLOXY)-5-HYDROXY-PENTANOIC ACID	C10H18FNO8	RIKLYUCLKNWIRM-FBTIOCOZSA-N	[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])O[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]1(F)O[H]		chebi:35272		pdbechem	AR4;	;formula	C10H18FNO8
chebi:37862				O-sulfoamino acid		O-sulfoamino acids		chebi:25704	chebi:26819		
chebi:121640				2-tert-butyl-4-[(4-chlorophenyl)thio]-5-methyl-1H-pyrazol-3-one		CC1=C(C(=O)N(N1)C(C)(C)C)SC2=CC=C(C=C2)Cl	296.817	C14H17ClN2OS	InChI=1S/C14H17ClN2OS/c1-9-12(13(18)17(16-9)14(2,3)4)19-11-7-5-10(15)6-8-11/h5-8,16H,1-4H3	ORJGIKCWFUFXCO-UHFFFAOYSA-N		chebi:35683		lincs	LSM-33083;	;formula	C14H17ClN2OS
chebi:84604				2-(6-aminohexylamino)-cAMP		2-AHA-cAMP	RGMLRJHDNMCVGX-SDBHATRESA-N	2-(6-aminohexylamino)adenosine cyclic 3',5'-phosphate	2-(6-aminohexylamino)-3',5'-cyclic AMP	443.39470	(4aR,6R,7R,7aS)-6-{6-amino-2-[(6-aminohexyl)amino]-9H-purin-9-yl}-2,7-dihydroxytetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one	InChI=1S/C16H26N7O6P/c17-5-3-1-2-4-6-19-16-21-13(18)10-14(22-16)23(8-20-10)15-11(24)12-9(28-15)7-27-30(25,26)29-12/h8-9,11-12,15,24H,1-7,17H2,(H,25,26)(H3,18,19,21,22)/t9-,11-,12-,15-/m1/s1	NCCCCCCNc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c2n1	C16H26N7O6P		chebi:19834		formula	C16H26N7O6P
chebi:65110				butirosin B		Ambutyrosin B	(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxy-3-(beta-D-ribofuranosyloxy)cyclohexyl]-2-hydroxybutanamide	InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/t6-,7+,8-,9+,10+,11+,12-,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1	555.57650	NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O	C21H41N5O12	XEQLFNPSYWZPOW-HBYCGHPUSA-N	Butyrosin B				cas	34291-03-7;	;kegg	C17586;	;pmid	17462573;	;formula	C21H41N5O12;	;reaxys	1696153
chebi:97647				LSM-9026		IDILRECQKBLRIF-RZIGYZOXSA-N	InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)26-14-8-7-13-25(26)24-12-6-5-11-23(24)20-38-28(21)18-31(3)39(35,36)29-16-10-9-15-27(29)37-4/h5-16,21-22,28,33H,17-20H2,1-4H3/t21-,22+,28-/m1/s1	C30H36N2O6S	552.684	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)[C@@H](C)CO		chebi:35358		lincs	LSM-9026;	;formula	C30H36N2O6S
chebi:117700				3-(1,3-benzodioxol-5-yl)-1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4	C32H46N4O7	SIEZSLVXLUPDNY-CQWWOBEDSA-N	598.731	InChI=1S/C32H46N4O7/c1-21-17-36(22(2)19-37)31(38)26-16-25(34(4)5)11-13-27(26)43-23(3)9-7-8-14-40-30(21)18-35(6)32(39)33-24-10-12-28-29(15-24)42-20-41-28/h10-13,15-16,21-23,30,37H,7-9,14,17-20H2,1-6H3,(H,33,39)/t21-,22-,23-,30-/m0/s1		chebi:24995		lincs	LSM-29149;	;formula	C32H46N4O7
chebi:88543				9-Decenoylcarnitine		GOOOCIIXFLVRAG-UHFFFAOYSA-N	C(CC([O-])=O)(OC(CCCCCCCC=C)=O)C[N+](C)(C)C	C17H31NO4	InChI=1S/C17H31NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h5,15H,1,6-14H2,2-4H3	3-(dec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate	313.433		chebi:17387		hmdb	HMDB13205;	;pmid	24023812	21359215;	;formula	C17H31NO4
chebi:38744				hexahydroxyflavanone		hexahydroxyflavanones		chebi:24697		formula	
chebi:17043		chebi:1146	chebi:11591	chebi:19629		biphenyl-2-ol		o-hydroxydiphenyl	o-hydroxybiphenyl	2-Biphenylol	InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H	o-phenylphenol	170.20720	Oc1ccccc1-c1ccccc1	Orthophenyl phenol	2-Phenylphenol	LLEMOWNGBBNAJR-UHFFFAOYSA-N	2-Hydroxybiphenyl	C12H10O	o-diphenylol	[1,1'-biphenyl]-2-ol	2-hydroxybiphenyl				wikipedia	Biphenyl-2-ol;	;um-bbd_compid	c0269;	;kegg	D08367	C02499;	;hmdb	HMDB32582;	;formula	C12H10O;	;cas	90-43-7;	;pmid	24525378	23156781	14753781	23665931;	;reaxys	606907
chebi:118649				N-[(2R,3R,6R)-6-[2-[4-(4-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-methylbenzenesulfonamide		InChI=1S/C23H27FN4O4S/c1-16-4-2-3-5-23(16)33(30,31)26-20-11-10-19(32-22(20)15-29)12-13-28-14-21(25-27-28)17-6-8-18(24)9-7-17/h2-9,14,19-20,22,26,29H,10-13,15H2,1H3/t19-,20-,22+/m1/s1	KDMIEVSCRLGCNO-SJBKTWHCSA-N	CC1=CC=CC=C1S(=O)(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCN3C=C(N=N3)C4=CC=C(C=C4)F	C23H27FN4O4S	474.550				lincs	LSM-30098;	;formula	C23H27FN4O4S
chebi:32583				calcium sulfate dihydrate		InChI=1S/Ca.H2O4S.2H2O/c;1-5(2,3)4;;/h;(H2,1,2,3,4);2*1H2/q+2;;;/p-2	sulfuric acid, calcium salt (1:1), dihydrate	CaH4O6S	sulfuric acid, calcium(2+) salt, dihydrate	calcium sulfate--water (1/2)	calcium(II) sulfate, dihydrate (1:1:2)	CaSO4.2H2O	calcium sulfate dihydrate	PASHVRUKOFIRIK-UHFFFAOYSA-L	172.17216	[Ca++].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O				cas	10101-41-4;	;gmelin	7487;	;formula	CaH4O6S
chebi:132018				S-hexadecanoyl-4'-phosphopantetheine(2-)		594.743	hexadecanoyl-4'-phosphopantetheine	S-palmitoyl-4'-phosphopantetheine(2-)	InChI=1S/C27H53N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)39-21-20-28-23(30)18-19-29-26(33)25(32)27(2,3)22-37-38(34,35)36/h25,32H,4-22H2,1-3H3,(H,28,30)(H,29,33)(H2,34,35,36)/p-2/t25-/m0/s1	C27H51N2O8PS	JSWBEHRITPIXLC-VWLOTQADSA-L	palmitoyl-4'-phosphopantetheine(2-)	C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCCCCCCCCCC	hexadecanoyl-4'-phosphopantetheine(2-)		chebi:132023		pmid	18799520;	;formula	C27H51N2O8PS
chebi:6617				MEGA		MEGA	InChI=1S/C19H23N3O2/c1-4-20-12-17(23)21-16-10-8-15(9-11-16)19(24)22-18-13(2)6-5-7-14(18)3/h5-11,20H,4,12H2,1-3H3,(H,21,23)(H,22,24)	C19H23N3O2	DNFSFEQXKIEZMZ-UHFFFAOYSA-N	325.406	CCNCC(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C		chebi:22702		kegg	C11483;	;formula	C19H23N3O2
chebi:60456				oxidised cardiolipin		oxidized cardiolipin	oxidised cardiolipins	oxidized cardiolipins	OxCL		chebi:60156		pmid	9294215	11181467
chebi:47879		chebi:20075	chebi:13599	chebi:1548		3-hydroxymethylcephalosporin		3-hydroxymethylcephalosporins	3-hydroxymethylceph-3-em-4-carboxylate	C9H8N2O5SR2	3-Hydroxymethyl ceph-3-em-4-carboxylate		chebi:23066		kegg	C04448;	;formula	C9H8N2O5SR2
chebi:84353				2',3'-dipalmitoyl-2-sulfo-alpha,alpha-trehalose(1-)		898.17000	2',3'-O-dihexadecanoyl-2-O-sulfo-alpha,alpha-trehalose	2',3'-dihexadecanoyl-2-sulfo-alpha,alpha-trehalose(1-)	2-O-sulfonato-alpha-D-glucopyranosyl 2,3-di-O-hexadecanoyl-alpha-D-glucopyranoside	CCCCCCCCCCCCCCCC(=O)OC1C(O)C(CO)OC(OC2OC(CO)C(O)C(O)C2OS([O-])(=O)=O)C1OC(=O)CCCCCCCCCCCCCCC	InChI=1S/C44H82O16S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(47)57-40-38(50)34(32-46)56-44(59-43-41(60-61(52,53)54)39(51)37(49)33(31-45)55-43)42(40)58-36(48)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-46,49-51H,3-32H2,1-2H3,(H,52,53,54)/p-1/t33-,34-,37-,38-,39+,40+,41-,42-,43-,44-/m1/s1	HSBOXJLYROSOFT-MWHATQTKSA-M	C44H81O16S		chebi:58958		formula	C44H81O16S
chebi:16311		chebi:10494	chebi:14072	chebi:19243		dCTP		2'-deoxycytidine 5'-(tetrahydrogen triphosphate)	467.15690	Deoxycytidine triphosphate	dCTP	C9H16N3O13P3	2'-Deoxycytidine 5'-triphosphate	InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1	Deoxycytidine 5'-triphosphate	Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)n1	RGWHQCVHVJXOKC-SHYZEUOFSA-N		chebi:37043		cas	2056-98-6;	;drugbank	DB03258;	;pdbechem	DCP;	;kegg	C00458;	;formula	C9H16N3O13P3
chebi:131066				[(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone		362.423	C22H22N2O3	InChI=1S/C22H22N2O3/c25-13-19-20-16-8-4-5-9-17(16)23(21(26)15-10-11-15)12-18(20)24(19)22(27)14-6-2-1-3-7-14/h1-9,15,18-20,25H,10-13H2/t18-,19+,20+/m0/s1	ASBISCBCTXZQKG-XUVXKRRUSA-N	C1CC1C(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C4=CC=CC=C4)CO)C5=CC=CC=C52				lincs	LSM-42614;	;formula	C22H22N2O3
chebi:28615		chebi:5333	chebi:24225		geranylbenzoquinone		InChI=1S/C16H20O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11H,4,6,8H2,1-3H3/b13-7+	GAJSCEURGWVNBZ-NTUHNPAUSA-N	CC(C)=CCC\\C(C)=C\\CC1=CC(=O)C=CC1=O	C16H20O2	geranylbenzoquinone	244.329	Geranylbenzoquinone		chebi:35795		cas	61977-06-8;	;kegg	C10351;	;knapsack	C00002826;	;formula	C16H20O2
chebi:3905				Coumaphos syn-dimer		725.534	KPPSNIXPCINDBZ-ZVBOOHQUSA-N	InChI=1S/C28H32Cl2O10P2S2/c1-7-33-41(43,34-8-2)39-17-11-13-19-21(15-17)37-23(31)27(29)25(19,5)28(30)24(32)38-22-16-18(12-14-20(22)26(27,28)6)40-42(44,35-9-3)36-10-4/h11-16H,7-10H2,1-6H3/t25-,26+,27-,28+/m0/s1	Coumaphos syn-dimer	C28H32Cl2O10P2S2	CCOP(=S)(OCC)Oc1ccc2c(OC(=O)[C@@]3(Cl)[C@@]4(C)c5ccc(OP(=S)(OCC)OCC)cc5OC(=O)[C@@]4(Cl)[C@@]23C)c1				kegg	C11027;	;formula	C28H32Cl2O10P2S2
chebi:62123				2-O-palmitoyl-2'-O-sulfo-3-O-[(2S,4S,6S)-2,4,6-trimethyltetracosanoyl]-alpha,alpha-trehalose		InChI=1S/C55H104O16S/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-41(3)37-42(4)38-43(5)53(62)69-50-48(60)45(40-57)67-55(70-54-51(71-72(63,64)65)49(61)47(59)44(39-56)66-54)52(50)68-46(58)36-34-32-30-28-26-23-19-17-15-13-11-9-7-2/h41-45,47-52,54-57,59-61H,6-40H2,1-5H3,(H,63,64,65)/t41-,42-,43-,44+,45+,47+,48+,49-,50-,51+,52+,54+,55+/m0/s1	CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC	2-O-palmitoyl-3-O-[(2S,4S,6S)-2,4,6-trimethyltetracosanoyl]-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside	1053.47000	RNPVEWRXRUDCFI-VDTWQNPJSA-N	C55H104O16S		chebi:26829		pmid	19454700;	;formula	C55H104O16S
chebi:38239				solanapyrone C		InChI=1S/C19H25NO4/c1-12-6-7-13-4-2-3-5-14(13)18(12)17-10-16(20-8-9-21)15(11-22)19(23)24-17/h6-7,10-14,18,20-21H,2-5,8-9H2,1H3/t12-,13+,14+,18+/m0/s1	C19H25NO4	FDLXGUBSZCJEGE-HNSFDTNUSA-N	331.40610	4-[(2-hydroxyethyl)amino]-6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-oxo-2H-pyran-3-carbaldehyde	[H]C(=O)c1c(NCCO)cc(oc1=O)[C@@H]1[C@@H](C)C=C[C@@]2([H])CCCC[C@@]12[H]		chebi:38230		beilstein	6983685;	;formula	C19H25NO4
chebi:76912				1-O-(alpha-D-glucosyl)-N-hexacosanoylphytosphingosine		InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42-,43+,44+,46-,47+,48-,49+,50-/m0/s1	C50H99NO9	VQFKFAKEUMHBLV-SMEVVEOQSA-N	1-O-(alpha-D-glucopyranosyl)-N-hexacosanoylphytosphingosine	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	alpha-GlcCer	(2S,3S,4R)-1-O-(alpha-D-glucosyl)-N-hexacosanoyl-2-amino-1,3,4-octadecanetriol	858.32240	N-[(2S,3S,4R)-1-(alpha-D-glucopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide	Glcalpha-Cer(t18:0/26:0)	alpha-GlcCer(t18:0/26:0)		chebi:59389		pmid	18478523;	;formula	C50H99NO9
chebi:113009				6-tert-butyl-N-[(1-methyl-2-pyrrolyl)methylideneamino]-2,3-dihydro-1,4-benzodioxin-3-carboxamide		CC(C)(C)C1=CC2=C(C=C1)OCC(O2)C(=O)NN=CC3=CC=CN3C	C19H23N3O3	341.405	SYDRAPDZDBQQQL-UHFFFAOYSA-N	InChI=1S/C19H23N3O3/c1-19(2,3)13-7-8-15-16(10-13)25-17(12-24-15)18(23)21-20-11-14-6-5-9-22(14)4/h5-11,17H,12H2,1-4H3,(H,21,23)				lincs	LSM-24419;	;formula	C19H23N3O3
chebi:90330				Val-Thr		218.251	C9H18N2O4	GVRKWABULJAONN-VQVTYTSYSA-N	valylthrenone	C(=O)([C@@H](N)C(C)C)N[C@H](C(=O)O)[C@@H](C)O	InChI=1S/C9H18N2O4/c1-4(2)6(10)8(13)11-7(5(3)12)9(14)15/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1	VT	L-Val-L-Thr	L-valyl-L-threonine		chebi:46761		hmdb	HMDB29137;	;reaxys	23126844;	;formula	C9H18N2O4
chebi:61512				N(2)-acetyl-L-lysine zwitterion		InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1	N(alpha)-acetyl-L-lysine zwitterion	(2S)-2-acetamido-6-ammoniohexanoate	N-acetyl-L-lysine zwitterion	(2S)-2-acetamido-6-azaniumylhexanoate	CC(=O)N[C@@H](CCCC[NH3+])C([O-])=O	188.22420	C8H16N2O3	VEYYWZRYIYDQJM-ZETCQYMHSA-N	N-acetyl-L-lysine				metacyc	N-ACETYL-L-LYSINE;	;formula	C8H16N2O3
chebi:8359				pratensein		5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one	3',5,7-trihydroxy-4'-methoxyisoflavone	5,7,3'-trihydroxy-4'-methoxyisoflavone	COc1ccc(cc1O)-c1coc2cc(O)cc(O)c2c1=O	InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3	Pratensein	FPIOBTBNRZPWJW-UHFFFAOYSA-N	3'-hydroxy-biochanin A	C16H12O6	3'-hydroxybiochanin A	5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one	300.26290		chebi:38756	chebi:55465		wikipedia	Pratensein;	;cas	2284-31-3;	;kegg	C10520;	;hmdb	HMDB30617;	;formula	C16H12O6;	;lipid_maps_instance	LMPK12050265;	;metacyc	CPD-3622;	;patent	CN101669936	EP1392239;	;pmid	23030687	19571401	22494026	19637114;	;knapsack	C00002563;	;reaxys	1293940
chebi:57464				5'-xanthylate(2-)		InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/p-2/t3-,5-,6-,9-/m1/s1	XMP	5'-xanthylate dianion	5'-O-phosphonatoxanthosine	362.18950	C10H11N4O9P	O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O	DCTLYFZHFGENCW-UUOKFMHZSA-L				beilstein	11352170;	;gmelin	1082168;	;formula	C10H11N4O9P
chebi:77879				elaiophylin		salbomycin	Antibiotic 5001B	OSERMIPXNLXAPD-MJMYBOKFSA-N	Antibiotic 56-62	Azalomycin B	gopalamicin	(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis{(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-3-hydroxypentan-2-yl}-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione	CC[C@@H]1[C@@H](C)O[C@](O)(C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\\C=C\\C=C\\[C@H](C)[C@H](OC(=O)\\C=C\\C=C\\[C@@H]1C)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)[C@H](CC)[C@@H](C)O1	C54H88O18	InChI=1S/C54H88O18/c1-13-37-33(9)71-53(63,25-41(37)67-45-23-39(55)49(61)35(11)65-45)31(7)47(59)29(5)51-27(3)19-15-17-22-44(58)70-52(28(4)20-16-18-21-43(57)69-51)30(6)48(60)32(8)54(64)26-42(38(14-2)34(10)72-54)68-46-24-40(56)50(62)36(12)66-46/h15-22,27-42,45-52,55-56,59-64H,13-14,23-26H2,1-12H3/b19-15+,20-16+,21-18+,22-17+/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42+,45-,46-,47+,48+,49+,50+,51-,52-,53+,54+/m0/s1	1025.26570		chebi:25106	chebi:38131		agr	IND20510178;	;kegg	C15844;	;formula	C54H88O18;	;cas	37318-06-2;	;pmid	1298407	5583830	7035426	5583820	25893854	11506969	22016996	10805576	7576464	15881411	8468252;	;reaxys	4227388
chebi:84484				N-heneicosanoylsphingosine-1-phosphocholine		CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCCCCC	InChI=1S/C44H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-25-19-17-15-13-11-9-7-2/h35,37,42-43,47H,6-34,36,38-41H2,1-5H3,(H-,45,48,49,50)/b37-35+/t42-,43+/m0/s1	C44H89N2O6P	773.16100	SM(d18:1/21:0)	YXSZOBWVQJIWNE-QVDCKBILSA-N	(2S,3R,4E)-2-(henicosanoyloxy)-3-hydroxyoctadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate		chebi:17636		formula	C44H89N2O6P
chebi:89741				Methyl dihydrojasmonate		Trans-(-)-hedione	C13H22O3	Methyl hydrojasmonate	Kharismal	C(C(=O)OC)[C@@H]1[C@H](C(CC1)=O)CCCCC	InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3/t10-,11-/m1/s1	KVWWIYGFBYDJQC-GHMZBOCLSA-N	226.312	Methyl (1R-trans)-3-oxo-2-pentylcyclopentaneacetate	(-)-methyl dihydrojasmonate	(1R,2R)-Methyl dihydrojasmonate	methyl 2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetate	Methyl 3-oxo-2-pentylcyclopentaneacetate	Dihydrojasmonic acid methyl ester	Hedione	Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester	Methyl (3-oxo-2-pentylcyclopentyl)acetate	Methyl trans-dihydrojasmonate	Methyl (2-pentyl-3-oxocyclopentyl)acetate	FEMA 3408				wikipedia	Methyl_dihydrojasmonate;	;cas	24851-98-7;	;hmdb	HMDB31740;	;pmid	20809147;	;formula	C13H22O3
chebi:86936				S b t G b e S5		HMMPWXPXFRFWNZ-UHFFFAOYSA-N	InChI=1S/C40H48O17/c1-21-14-31(47-8)40(32(15-21)48-9)57-36(20-52-23(3)42)37(53-24(4)43)27-12-13-29(30(16-27)46-7)56-35(19-51-22(2)41)38(54-25(5)44)28-17-33(49-10)39(55-26(6)45)34(18-28)50-11/h12-18,35-38H,19-20H2,1-11H3	CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C=2C=CC(=C(C2)OC)OC(COC(C)=O)C(C3=CC(=C(C(=C3)OC)OC(C)=O)OC)OC(C)=O)OC(C)=O)OC	C40H48O17	800.2891500759999				formula	C40H48O17
chebi:34175				17-Ethynyl-10-hydroxy-19-nortestosterone		17alpha-Ethinyl-10beta,17beta-dihydroxy-4-estren-3-one	314.419	InChI=1S/C20H26O3/c1-3-19(22)10-8-16-15-5-4-13-12-14(21)6-11-20(13,23)17(15)7-9-18(16,19)2/h1,12,15-17,22-23H,4-11H2,2H3/t15-,16-,17-,18-,19-,20+/m0/s1	10beta-Hydroxynorethindrone	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34O)[C@@H]1CC[C@@]2(O)C#C	GYRPICHNIDQFOD-RPZLJYRGSA-N	17-Ethynyl-10-hydroxy-19-nortestosterone	C20H26O3				cas	1236-00-6;	;kegg	C14670;	;formula	C20H26O3
chebi:114152				(2S)-2-[(4S,5S)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C21H27FN2O4S/c1-14-12-24(15(2)13-25)29(26,27)21-9-8-16(17-6-4-5-7-18(17)22)10-19(21)28-20(14)11-23-3/h4-10,14-15,20,23,25H,11-13H2,1-3H3/t14-,15-,20+/m0/s1	C21H27FN2O4S	DTSMYPYKMZUDTF-AUSJPIAWSA-N	422.515				lincs	LSM-25583;	;formula	C21H27FN2O4S
chebi:72190				phosphatidylserine O-36:0(1-)		777.0835	phosphatidylserine(O-36:0)	PS O-36:0	C42H83NO9P	PS(O-36:0)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C42H83NO9P
chebi:116815				3-methylbenzoic acid [[amino-(4-bromophenyl)methylidene]amino] ester		HPZKKTINIGQDIZ-UHFFFAOYSA-N	C15H13BrN2O2	333.180	CC1=CC=CC(=C1)C(=O)ON=C(C2=CC=C(C=C2)Br)N	InChI=1S/C15H13BrN2O2/c1-10-3-2-4-12(9-10)15(19)20-18-14(17)11-5-7-13(16)8-6-11/h2-9H,1H3,(H2,17,18)		chebi:22723		lincs	LSM-28266;	;formula	C15H13BrN2O2
chebi:94074				N-cycloheptyl-3-[3,4-dihydro-2H-quinolin-1-yl(oxo)methyl]benzenesulfonamide		412.547	InChI=1S/C23H28N2O3S/c26-23(25-16-8-11-18-9-5-6-15-22(18)25)19-10-7-14-21(17-19)29(27,28)24-20-12-3-1-2-4-13-20/h5-7,9-10,14-15,17,20,24H,1-4,8,11-13,16H2	C1CCCC(CC1)NS(=O)(=O)C2=CC=CC(=C2)C(=O)N3CCCC4=CC=CC=C43	XZDMAKJNSGYMQP-UHFFFAOYSA-N	C23H28N2O3S				lincs	LSM-4679;	;formula	C23H28N2O3S
chebi:130204				1-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-3-cyclopentyl-1-ethylurea		373.490	InChI=1S/C21H31N3O3/c1-3-23(21(27)22-17-11-7-8-12-17)13-18-20(16-9-5-4-6-10-16)19(14-25)24(18)15(2)26/h4-6,9-10,17-20,25H,3,7-8,11-14H2,1-2H3,(H,22,27)/t18-,19-,20-/m1/s1	CCN(C[C@@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)NC3CCCC3	HWKRYOWXXXZXJP-VAMGGRTRSA-N	C21H31N3O3				lincs	LSM-41753;	;formula	C21H31N3O3
chebi:5950				Iodoquinol		Oc1c(I)cc(I)c2cccnc12	Iodoquinol	C9H5I2NO	396.951	InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H	UXZFQZANDVDGMM-UHFFFAOYSA-N				cas	83-73-8;	;lincs	LSM-25652;	;kegg	D00581	C07636;	;formula	C9H5I2NO
chebi:90367				2-O-alpha-D-mannosyl-1-O-\{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphonato\}-5-O-palmitoyl-6-O-(6-O-palmitoyl-alpha-D-mannosyl)-1D-myo-inositol		MYPOSGOZZDXYFW-RCAOBOKWSA-M	(1R,2R,3R,4R,5S,6R)-3,4-dihydroxy-2-(alpha-D-mannopyranosyloxy)-6-[(6-O-palmitoyl-alpha-D-mannopyranosyl)oxy]-5-(palmitoyloxy)cyclohexyl (2R)-3-{[(10S)-10-methyloctadecanoyl]oxy}-2-(palmitoyloxy)propyl phosphate	(1R,2R,3S,4R,5R,6R)-2-[(6-O-hexadecanoyl-alpha-D-mannopyranosyl)oxy]-3-(hexadecanoyloxy)-4,5-dihydroxy-6-(alpha-D-mannopyranosyloxy)cyclohexyl (2R)-2-(hexadecanoyloxy)-3-{[(10S)-10-methyloctadecanoyl]oxy}propyl phosphate	PIM	InChI=1S/C88H165O25P/c1-6-10-14-18-22-25-28-31-34-37-40-47-54-60-72(91)105-66-70-76(95)78(97)82(101)88(109-70)112-85-83(110-74(93)62-56-50-42-39-36-33-30-27-24-20-16-12-8-3)79(98)80(99)84(111-87-81(100)77(96)75(94)69(63-89)108-87)86(85)113-114(102,103)106-65-68(107-73(92)61-55-49-41-38-35-32-29-26-23-19-15-11-7-2)64-104-71(90)59-53-48-44-43-46-52-58-67(5)57-51-45-21-17-13-9-4/h67-70,75-89,94-101H,6-66H2,1-5H3,(H,102,103)/p-1/t67-,68+,69+,70+,75+,76+,77-,78-,79+,80+,81-,82-,83-,84+,85+,86+,87+,88+/m0/s1	1653.206	C88H164O25P	O([C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCCCCC)O)O)O)OC(CCCCCCCCCCCCCCC)=O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)P(=O)([O-])OC[C@@H](COC(CCCCCCCC[C@H](CCCCCCCC)C)=O)OC(CCCCCCCCCCCCCCC)=O		chebi:62643		pmid	26466957;	;formula	C88H164O25P
chebi:95709				1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC=C3OC)[C@@H](C)CO	InChI=1S/C28H36N4O5/c1-18(2)11-12-21-13-22-26(29-14-21)37-25(19(3)15-32(27(22)34)20(4)17-33)16-31(5)28(35)30-23-9-7-8-10-24(23)36-6/h7-10,13-14,18-20,25,33H,15-17H2,1-6H3,(H,30,35)/t19-,20-,25-/m0/s1	508.610	KPXBVFREPGCPQF-RLSLOFABSA-N	C28H36N4O5				lincs	LSM-7088;	;formula	C28H36N4O5
chebi:86774				lignin cw compound-210		ULIOGACDIOOFPE-UHFFFAOYSA-N	CC(C1=CC=C(C=C1)OC)OC(C)=O	194.09429430799997	InChI=1S/C11H14O3/c1-8(14-9(2)12)10-4-6-11(13-3)7-5-10/h4-8H,1-3H3	C11H14O3		chebi:33308		formula	C11H14O3
chebi:7858				oxycarboxin		CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1	2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide 4,4-dioxide	AMEKQAFGQBKLKX-UHFFFAOYSA-N	5,6-Dihydro-2-methyl-N-phenyl-1,4-oxathiin-3-carboxamide 4,4-dioxide	Dihydro-2-methyl-1,4-oxathiin-3-carboxanilide 4,4-dioxide	C12H13NO4S	InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)	267.30100		chebi:13248		pesticides	oxycarboxin;	;kegg	C10956;	;formula	C12H13NO4S;	;cas	5259-88-1;	;agr	IND89017547	IND89036207;	;pmid	4772377	5441309	6732737	6776177	21587625;	;reaxys	1432554
chebi:115771				N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C	C26H35N3O4	InChI=1S/C26H35N3O4/c1-18-15-28(3)19(2)17-33-23-12-11-21(27-25(30)13-20-9-7-6-8-10-20)14-22(23)26(31)29(4)16-24(18)32-5/h6-12,14,18-19,24H,13,15-17H2,1-5H3,(H,27,30)/t18-,19+,24-/m1/s1	453.575	NQRVDZOPZOORAV-YDIMBITNSA-N		chebi:24995		lincs	LSM-27228;	;formula	C26H35N3O4
chebi:94310				N-(2-phenylphenyl)-8-[4-(3-pyridinyl)-1-triazolyl]octanamide		InChI=1S/C27H29N5O/c33-27(29-25-16-9-8-15-24(25)22-12-5-4-6-13-22)17-7-2-1-3-10-19-32-21-26(30-31-32)23-14-11-18-28-20-23/h4-6,8-9,11-16,18,20-21H,1-3,7,10,17,19H2,(H,29,33)	439.553	C1=CC=C(C=C1)C2=CC=CC=C2NC(=O)CCCCCCCN3C=C(N=N3)C4=CN=CC=C4	C27H29N5O	SJOLTIOPWDLDEB-UHFFFAOYSA-N				lincs	LSM-4946;	;formula	C27H29N5O
chebi:91257				disodium hydrogenarsenate heptahydrate		Hydrogen disodium arsenate heptahydrate	Dibasic sodium arsenate heptahydrate	312.014	NaHAsO4.7H2O	Sodium orthoarsenate heptahydrate	[Na+].[Na+].[O-][As](=O)(O)[O-].O.O.O.O.O.O.O	Sodium hydrogen arsenate heptahydrate	Sodium acid arsenate, heptahydrate	Disodium acid arsenate heptahydrate	KOLXPEJIBITWIQ-UHFFFAOYSA-L	AsH15Na2O11	disodium arsenate heptahydrate	Disodium monohydrogen arsenate heptahydrate	disodium hydrogen arsorate--water (1/7)	InChI=1S/AsH3O4.2Na.7H2O/c2-1(3,4)5;;;;;;;;;/h(H3,2,3,4,5);;;7*1H2/q;2*+1;;;;;;;/p-2				cas	10048-95-0;	;wikipedia	Disodium_hydrogen_arsenate;	;pmid	8460422	1759847;	;formula	AsH15Na2O11;	;reaxys	16706568
chebi:65137				N-hydroxydebrisoquine O-glucuronide		C16H21N3O7	IOVMNRAFAPHDOK-AIUMHDJVSA-N	NC(=NO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)N1CCc2ccccc2C1	367.35380	1-O-{-[amino(3,4-dihydroisoquinolin-2(1H)-yl)methylene]amino}-beta-D-glucopyranuronic acid	InChI=1S/C16H21N3O7/c17-16(19-6-5-8-3-1-2-4-9(8)7-19)18-26-15-12(22)10(20)11(21)13(25-15)14(23)24/h1-4,10-13,15,20-22H,5-7H2,(H2,17,18)(H,23,24)/t10-,11-,12+,13-,15-/m0/s1		chebi:24302		pmid	16033947;	;formula	C16H21N3O7
chebi:104768				N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C29H41N3O5	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC	511.654	InChI=1S/C29H41N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,33H,8-10,15,17-19H2,1-4H3,(H,31,34)/t20-,21-,22-,27+/m1/s1	AOLQWFIMADKXQA-RKGZYEPBSA-N		chebi:24995		lincs	LSM-16131;	;formula	C29H41N3O5
chebi:29452		chebi:7523	chebi:24220		nerol		cis-3,7-dimethyl-2,6-octadien-1-ol	(Z)-geraniol	(2Z)-3,7-dimethyl-2,6-octadien-1-ol	Nerol	neryl alcohol	InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-	CC(C)=CCC\\C(C)=C/CO	GLZPCOQZEFWAFX-YFHOEESVSA-N	154.24932	C10H18O	(Z)-3,7-dimethyl-2,6-octadien-1-ol	cis-geraniol	(2Z)-3,7-dimethylocta-2,6-dien-1-ol	2-cis-3,7-dimethyl-2,6-octadien-1-ol	(Z)-3,7-Dimethylocta-2,6-dien-1-ol		chebi:24221		wikipedia	Nerol;	;beilstein	1722455	1722454;	;kegg	C09871;	;knapsack	C00000855;	;formula	154.24932	C10H18O;	;lipid_maps_instance	LMPR0102010010;	;cas	106-25-2;	;patent	MX2013000640	CN103342627;	;pmid	24269775	23999034	24599108;	;metacyc	CPD-7978;	;reaxys	1722454
chebi:9528				3-(4-bromophenylimino)tetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazine-3-thione		5-(4-Bromophenylimino)-3,4-tetramethylene-1,3,4-thiadiazolidine-2-thione	ICRCGJXKHDVZBV-KAMYIIQDSA-N	Brc1ccc(cc1)\\N=c1/sc(=S)n2CCCCn12	342.280	InChI=1S/C12H12BrN3S2/c13-9-3-5-10(6-4-9)14-11-15-7-1-2-8-16(15)12(17)18-11/h3-6H,1-2,7-8H2/b14-11-	C12H12BrN3S2				kegg	C10977;	;formula	C12H12BrN3S2
chebi:130604				[(1S,2aR,8bR)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(4-methoxyphenyl)methanone		JBDQNBWFIJYPAM-ISJGIBHGSA-N	InChI=1S/C26H25ClN2O3/c1-32-20-12-8-18(9-13-20)26(31)29-15-23-25(21-4-2-3-5-22(21)29)24(16-30)28(23)14-17-6-10-19(27)11-7-17/h2-13,23-25,30H,14-16H2,1H3/t23-,24+,25+/m0/s1	C26H25ClN2O3	448.942	COC1=CC=C(C=C1)C(=O)N2C[C@H]3[C@H]([C@H](N3CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C52				lincs	LSM-42153;	;formula	C26H25ClN2O3
chebi:38963				triazophos		AMFGTOFWMRQMEM-UHFFFAOYSA-N	313.31362	InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3	C12H16N3O3PS	Methoxone	1-Phenyl-1,2,4-triazolyl-3-(O,O-diethylthionophosphate)	O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) phosphorothioate	Hostathion	Phosphorothioic acid, O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) ester	CCOP(=S)(OCC)Oc1ncn(n1)-c1ccccc1	O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) thiophosphate	Triazofos				cas	24017-47-8;	;kegg	C18657;	;formula	C12H16N3O3PS
chebi:118946				2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		411.495	C23H29N3O4	YNMAXJORQBUKHH-DVWBAYGPSA-N	InChI=1S/C23H29N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-9,12,16,19-21,27H,10-11,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19-,20+,21-/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3				lincs	LSM-30395;	;formula	C23H29N3O4
chebi:22179				acetohydroximates		acetohydroximates		chebi:22177		formula	
chebi:76935				Ac-Asp-Glu-Glu(4-)		N-acetyl-L-alpha-aspartyl-L-glutamyl-L-glutamate	429.33780	InChI=1S/C16H23N3O11/c1-7(20)17-10(6-13(25)26)15(28)18-8(2-4-11(21)22)14(27)19-9(16(29)30)3-5-12(23)24/h8-10H,2-6H2,1H3,(H,17,20)(H,18,28)(H,19,27)(H,21,22)(H,23,24)(H,25,26)(H,29,30)/p-4/t8-,9-,10-/m0/s1	N-acetyl-L-aspartyl-L-glutamyl-L-glutamate	C16H19N3O11	CC(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O	XNHNFLZMOUNVIW-GUBZILKMSA-J	(2S)-2-({N-[(2S)-2-acetamido-3-carboxylatopropanoyl]-5-oxidanidyl-5-oxidanylidene-L-norvalyl}amino)pentanedioate				pmid	21454531;	;formula	C16H19N3O11
chebi:126037				(6R,7R,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		CC1=CC=CC=C1C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)S(=O)(=O)C	400.493	IMRBVWRRZLZKRA-IRFCIJBXSA-N	InChI=1S/C21H24N2O4S/c1-14-5-3-4-6-17(14)15-7-9-16(10-8-15)21-18-11-22(28(2,26)27)12-20(25)23(18)19(21)13-24/h3-10,18-19,21,24H,11-13H2,1-2H3/t18-,19-,21+/m0/s1	C21H24N2O4S				lincs	LSM-37604;	;formula	C21H24N2O4S
chebi:69839				purealidin L		495.16600	InChI=1S/C15H21Br2N5O4/c1-25-11-8(16)6-15(12(23)10(11)17)7-9(22-26-15)13(24)20-4-2-3-5-21-14(18)19/h6,12,23H,2-5,7H2,1H3,(H,20,24)(H4,18,19,21)/t12-,15+/m0/s1	COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCNC(N)=N)C=C1Br	VJEGSWJGTALRBW-SWLSCSKDSA-N	(5S,10R)-7,9-Dibromo-N-{4-[(diaminomethylene)amino]butyl}-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide	purealidine L	C15H21Br2N5O4				pmid	21542602;	;formula	C15H21Br2N5O4
chebi:23127				chloroalanine		chloroalanines		chebi:83925	chebi:23129		formula	
chebi:92963				1-[4-(3,4,5-trimethoxyphenyl)-2-thiazolyl]-4-piperidinecarboxamide		InChI=1S/C18H23N3O4S/c1-23-14-8-12(9-15(24-2)16(14)25-3)13-10-26-18(20-13)21-6-4-11(5-7-21)17(19)22/h8-11H,4-7H2,1-3H3,(H2,19,22)	COC1=CC(=CC(=C1OC)OC)C2=CSC(=N2)N3CCC(CC3)C(=O)N	377.460	LMXZFMAFJREVRG-UHFFFAOYSA-N	C18H23N3O4S		chebi:48592		lincs	LSM-3225;	;formula	C18H23N3O4S
chebi:91255				CMP-5'-phosphonoformate(3-)		5'-O-{[(carboxylatophosphinato)oxy]phosphinato}cytidine	CMP-5'-phosphonoformate	UKMKGKZFTWPAOJ-XVFCMESISA-K	O=P(OP(C([O-])=O)(=O)[O-])([O-])OC[C@H]1O[C@@H](N2C(N=C(C=C2)N)=O)[C@@H]([C@@H]1O)O	InChI=1S/C10H15N3O12P2/c11-5-1-2-13(9(16)12-5)8-7(15)6(14)4(24-8)3-23-27(21,22)25-26(19,20)10(17)18/h1-2,4,6-8,14-15H,3H2,(H,17,18)(H,19,20)(H,21,22)(H2,11,12,16)/p-3/t4-,6-,7-,8-/m1/s1	428.163	C10H12N3O12P2		chebi:35757		pmid	17632514;	;formula	C10H12N3O12P2;	;metacyc	CPD-11737
chebi:74957		chebi:34358		4',6,7-trihydroxyisoflavone		6-Hydroxydaidzein	6,7,4'-trihydroxyisoflavone	GYLUFQJZYAJQDI-UHFFFAOYSA-N	270.23690	6,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one	InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H	Oc1ccc(cc1)-c1coc2cc(O)c(O)cc2c1=O	C15H10O5		chebi:55465		kegg	C14314;	;hmdb	HMDB31715;	;formula	C15H10O5;	;cas	17817-31-1;	;metacyc	CPD-6998;	;reaxys	1291621;	;knapsack	C00009385;	;pmid	15215607	15914921	18724264	10540753	20142789	12784638	16372328
chebi:47240				(4R)-2-(4-bromo-2-fluorobenzyl)-6-fluoro-1H,2'H,5'H-spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'(2H)-tetrone		(4R)-2-(4-bromo-2-fluorobenzyl)-6-fluoro-1H,2'H,5'H-spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'(2H)-tetrone	449.20253	C19H11BrF2N2O4	2[4-BROMO-2-FLUOROPHENYL)METHYL]-6-FLUOROSPIRO[ISOQUINOLINE-4-(1H),3'-PYRROLIDINE]-1,2',3,5'(2H)-TETRONE				pdbechem	BFI;	;formula	C19H11BrF2N2O4
chebi:27661		chebi:21465	chebi:7083		N-((beta-D-galactosyl)2-(N-acetyl-D-glucosaminyl)2-(alpha-D-mannosyl)2-(N-acetyl-D-glucosaminyl)-beta-D-mannosyl-diacetylchitobiosyl-(alpha-L-fucosyl))-L-asparagine		N-((beta-D-galactosyl)2-(N-acetyl-D-glucosaminyl)2-(alpha-D-mannosyl)2-(N-acetyl-D-glucosaminyl)-beta-D-mannosyl-diacetylchitobiosyl-(alpha-L-fucosyl))-L-asparagine		chebi:21836		kegg	C06796;	;formula	
chebi:65501				bis-(4-hydroxybenzyl)ether		230.25920	Oc1ccc(COCc2ccc(O)cc2)cc1	OCOMKVVSXFCESC-UHFFFAOYSA-N	4,4'-(oxydimethanediyl)diphenol	C14H14O3	4,4-oxy-bis(methylene)diphenol	InChI=1S/C14H14O3/c15-13-5-1-11(2-6-13)9-17-10-12-3-7-14(16)8-4-12/h1-8,15-16H,9-10H2		chebi:25698		reaxys	1973924;	;formula	C14H14O3;	;pmid	15180301
chebi:66007				hederacine A		C16H26N2O3	294.38920	InChI=1S/C16H26N2O3/c1-9(13(19)20)10-7-12-14(2)6-5-11(17)15(14,3)8-16(10,21)18(12)4/h11-12,21H,5-8,17H2,1-4H3,(H,19,20)/b10-9-/t11-,12+,14-,15-,16-/m1/s1	VESMUQGSQBZLLK-SQWIVPEQSA-N	[H][C@]12C\\C(=C(/C)C(O)=O)[C@](O)(C[C@]3(C)[C@H](N)CC[C@]13C)N2C	(2Z)-2-[(1R,3aS,4S,7R,8aS)-1-amino-7-hydroxy-3a,8a,9-trimethyloctahydro-4,7-epiminoazulen-6(1H)-ylidene]propanoic acid		chebi:26878	chebi:25384		chemspider	9176084;	;reaxys	9514523;	;formula	C16H26N2O3
chebi:67032				O-phosphonatooxyserine(2-)		183.05660	2-azaniumyl-3-(phosphonatooxy)propanoate	C3H6NO6P	BZQFBWGGLXLEPQ-UHFFFAOYSA-L	[NH3+]C(COP([O-])([O-])=O)C([O-])=O	O-phosphonatooxyserine	InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2	2-ammonio-3-(phosphonatooxy)propanoate				formula	C3H6NO6P
chebi:58520				N-succinyl-L-glutamic 5-semialdehyde(2-)		InChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1	(2S)-2-[(3-carboxylatopropanoyl)amino]-5-oxopentanoate	C9H11NO6	229.18670	XTOKIEIBKARFSZ-LURJTMIESA-L	[O-]C(=O)CCC(=O)N[C@@H](CCC=O)C([O-])=O		chebi:28965		formula	C9H11NO6
chebi:97271				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide		XIMMKRXXDKAOMK-FWSIMYTDSA-N	C27H39N3O6	InChI=1S/C27H39N3O6/c31-17-24-26-22(15-20(35-24)16-25(32)28-8-11-30-9-2-1-3-10-30)21-14-19(4-5-23(21)36-26)29-27(33)18-6-12-34-13-7-18/h4-5,14,18,20,22,24,26,31H,1-3,6-13,15-17H2,(H,28,32)(H,29,33)/t20-,22+,24-,26-/m1/s1	501.616	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5				lincs	LSM-8650;	;formula	C27H39N3O6
chebi:48741		chebi:546332		beta-phellandrene		p-mentha-1(7),2-diene	beta-phellandrene	beta-Phellandren	3-methylene-6-(1-methylethyl)cyclohexene	136.23404	3-methylidene-6-(propan-2-yl)cyclohex-1-ene	3-isopropyl-6-methylene-1-cyclohexene	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3	LFJQCDVYDGGFCH-UHFFFAOYSA-N	2-p-menthadiene	4-isopropyl-1-methylene-2-cyclohexene	C10H16	CC(C)C1CCC(=C)C=C1		chebi:50034		beilstein	2038351;	;hmdb	HMDB36081;	;formula	C10H16;	;cas	555-10-2;	;reaxys	2038351;	;metacyc	Beta-phellandrene;	;pmid	23285820	24689308	25230518	24617143	23738471	25115100	23162914	16780354	8460944	23659167	22978237	23074920	24427963	24354204	23472478
chebi:102863				N-[(2S,4aS,12aS)-2-[2-[(1,3-dimethyl-4-pyrazolyl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		525.598	C27H35N5O6	InChI=1S/C27H35N5O6/c1-16-21(14-31(2)30-16)29-25(33)13-19-5-6-22-24(38-19)15-37-23-7-4-18(12-20(23)27(35)32(22)3)28-26(34)17-8-10-36-11-9-17/h4,7,12,14,17,19,22,24H,5-6,8-11,13,15H2,1-3H3,(H,28,34)(H,29,33)/t19-,22-,24+/m0/s1	KFDLRFOLOVMTJG-NGYIFUPDSA-N	CC1=NN(C=C1NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5CCOCC5)C(=O)N3C)C				lincs	LSM-14209;	;formula	C27H35N5O6
chebi:128715				LSM-40269		InChI=1S/C29H35N3O5/c1-31-14-13-23-10-12-26(35-3)27(37-23)19-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23+,26+,27-/m1/s1	CN1CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC	ZJDDJVCOZFKVQY-GXVHRJHYSA-N	505.606	C29H35N3O5		chebi:24995		lincs	LSM-40269;	;formula	C29H35N3O5
chebi:32336				dTDP-beta-L-vancosamine		InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/t9-,10-,11+,12+,13+,14+,17-/m0/s1	C[C@@H]1O[C@@H](C[C@](C)(N)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	C17H29N3O13P2	dTDP-3-amino-2,3,6-trideoxy-3-C-methyl-beta-L-lyxo-hexopyranose	dTDP-L-vancosamine	545.37200	thymidine 5'-{3-[3-amino-2,3,6-trideoxy-3-methyl-beta-L-lyxo-hexopyranosyl] dihydrogen diphosphate}	HRODALWRJULFHW-SWNFMPTGSA-N				kegg	C12322;	;reaxys	9825615;	;formula	C17H29N3O13P2;	;pmid	15122882
chebi:15541		chebi:15107	chebi:9256	chebi:26754		stearoyl-CoA		SIARJEKBADXQJG-LFZQUHGESA-N	S-stearoyl-CoA	Stearoyl-CoA	stearoyl-coenzyme A	S-stearoylcoenzyme A	1033.99736	C18:0-CoA	Stearyl-CoA	C39H70N7O17P3S	3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)	CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C18:0-coenzyme A	octadecanoyl-coenzyme A	Stearyl coenzyme A	octadecanoyl-CoA	InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1		chebi:33184	chebi:85348		kegg	C00412;	;hmdb	HMDB01114;	;formula	C39H70N7O17P3S;	;cas	362-66-3;	;pmid	9434139	7480063	6472736;	;reaxys	8033851
chebi:115845				1-(4-fluorophenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		IDXVVRWJPVHXLQ-VVBPWWLESA-N	C24H31FN4O4	458.527	InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-11-19(28-24(31)27-18-7-5-17(25)6-8-18)9-10-20(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22+/m1/s1	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-27302;	;formula	C24H31FN4O4
chebi:46745		chebi:19314	chebi:880		2,3-dihydroxy-DDT		2,3-Dihydroxy 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane	3-chloro-6-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene-1,2-diol	C14H9Cl5O2	WCDSWTZUKCXFRE-UHFFFAOYSA-N	2,3-Dihydroxy DDT	Oc1c(Cl)ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c1O	386.48356	InChI=1S/C14H9Cl5O2/c15-8-3-1-7(2-4-8)11(14(17,18)19)9-5-6-10(16)13(21)12(9)20/h1-6,11,20-21H				um-bbd_compid	c0420;	;kegg	C06650;	;formula	C14H9Cl5O2
chebi:66543				lancifodilactone G		[H][C@@]12CC(=O)O[C@@]11C[C@]34CC[C@]5(C)C(=O)[C@@H](C)[C@@]6([H])[C@]5([H])[C@@](O3)(O[C@@]63C[C@H](C)C(=O)O3)C(O)=C4CC[C@@]1([H])[C@](C)(CO)O2	InChI=1S/C29H36O10/c1-13-10-28(37-23(13)34)19-14(2)21(32)24(3)7-8-26-11-27-16(25(4,12-30)35-17(27)9-18(31)36-27)6-5-15(26)22(33)29(38-26,39-28)20(19)24/h13-14,16-17,19-20,30,33H,5-12H2,1-4H3/t13-,14-,16-,17+,19-,20-,24-,25-,26-,27+,28-,29+/m0/s1	C29H36O10	544.59010	LTHLIQFAHGGQPW-OQURKPEFSA-N	(2R,2aS,3S,4'S,4aS,6aS,7aR,10aR,12R,12aS,15aR,15bS)-15-hydroxy-12-(hydroxymethyl)-3,4',4a,12-tetramethyl-2a,3,3',4',4a,5,6,10,10a,12,12a,13,14,15b-tetradecahydro-4H,5'H,9H-spiro[6a,15a-epoxy-1,8,11-trioxacyclopenta[c]pentaleno[1',6':4,5,6]cycloocta[1,2-f]azulene-2,2'-furan]-4,5',9-trione		chebi:37581	chebi:33823	chebi:37407		reaxys	10138682;	;formula	C29H36O10;	;pmid	15901155
chebi:28372		chebi:7082	chebi:21464		N-((alpha-N-acetylneuraminyl)2-(beta-D-galactosyl)2-(N-acetyl-D-glucosaminyl)2-(alpha-D-mannosyl)2-(N-acetyl-D-glucosaminyl)-beta-D-mannosyl-diacetylchitobiosyl-(alpha-L-fucosyl))-L-asparagine		N-((alpha-N-acetylneuraminyl)2-(beta-D-galactosyl)2-(N-acetyl-D-glucosaminyl)2-(alpha-D-mannosyl)2-(N-acetyl-D-glucosaminyl)-beta-D-mannosyl-diacetylchitobiosyl-(alpha-L-fucosyl))-L-asparagine		chebi:21836		kegg	C06797;	;formula	
chebi:131245				(4S,7R,8R)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		InChI=1S/C23H36N4O5/c1-7-10-24-23(30)27-12-15(2)21(31-6)13-26(5)22(29)19-11-18(25-17(4)28)8-9-20(19)32-14-16(27)3/h8-9,11,15-16,21H,7,10,12-14H2,1-6H3,(H,24,30)(H,25,28)/t15-,16+,21+/m1/s1	CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C)OC[C@@H]1C)C)OC)C	448.557	ISTJSGUPMUQIIL-XFQAVAEZSA-N	C23H36N4O5		chebi:24995		lincs	LSM-18079;	;formula	C23H36N4O5
chebi:101771				2-[(1S,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		InChI=1S/C23H28N2O7S/c1-30-10-9-24-22(27)13-16-12-19-18-11-15(25-33(28,29)17-5-3-2-4-6-17)7-8-20(18)32-23(19)21(14-26)31-16/h2-8,11,16,19,21,23,25-26H,9-10,12-14H2,1H3,(H,24,27)/t16-,19+,21-,23-/m0/s1	COCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4	C23H28N2O7S	476.545	GQLDDSCVBIFPRR-RZNKLVQRSA-N		chebi:35358		lincs	LSM-13133;	;formula	C23H28N2O7S
chebi:87331				17beta-hydroxy-5beta-androst-1-en-3-one		17beta-hydroxy-5beta-androst-1-en-3-one	InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14+,15+,16+,17+,18+,19+/m1/s1	(5beta,17beta)-17-hydroxyandrost-1-en-3-one	288.42440	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O	OKJCFMUGMSVJBG-MISPCMORSA-N	C19H28O2		chebi:20156		reaxys	5285306;	;formula	C19H28O2;	;pmid	21255593	19089863
chebi:102885				2-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(phenylmethyl)-1-triazolyl]ethyl]-3-oxanyl]benzenesulfonamide		INJNPRWYOQJIJD-BAGYTPMASA-N	C1C[C@@H]([C@H](O[C@H]1CCN2C=C(N=N2)CC3=CC=CC=C3)CO)NS(=O)(=O)C4=CC=CC=C4F	InChI=1S/C23H27FN4O4S/c24-20-8-4-5-9-23(20)33(30,31)26-21-11-10-19(32-22(21)16-29)12-13-28-15-18(25-27-28)14-17-6-2-1-3-7-17/h1-9,15,19,21-22,26,29H,10-14,16H2/t19-,21+,22-/m1/s1	C23H27FN4O4S	474.550				lincs	LSM-14231;	;formula	C23H27FN4O4S
chebi:71993				flavonol(1-)		[O-]c1c(oc2ccccc2c1=O)-c1ccccc1	C15H9O3	HVQAJTFOCKOKIN-UHFFFAOYSA-M	237.23020	InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H/p-1				metacyc	CPD-3261;	;formula	C15H9O3
chebi:88				(S)-(-)-citronellol		(-)-3,7-Dimethyloct-6-en-1-ol	(-)-Citronellol	C[C@H](CCO)CCC=C(C)C	InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1	156.26520	l-Citronellol	QMVPMAAFGQKVCJ-JTQLQIEISA-N	(3S)-3,7-dimethyloct-6-en-1-ol	C10H20O	(S)-3,7-dimethyl-6-octen-1-ol		chebi:50462		beilstein	1721505;	;kegg	C11386;	;formula	C10H20O;	;lipid_maps_instance	LMPR0102010012;	;cas	7540-51-4;	;reaxys	1721505;	;knapsack	C00000844
chebi:131456				S-(4,5-dihydro-2-methyl-3-furanyl) ethanethioate		C7H10O2S	S-(4,5-Dihydro-2-methyl-3-furyl) thioacetate	InChI=1S/C7H10O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H2,1-2H3	2-Methyl-3-(thioacetoxy)-4,5-dihydrofuran	2-Methyl-4,5-dihydro-3-furanthiol acetate	C(C)(SC1=C(OCC1)C)=O	158.219	YDYAMYYOQBGPRX-UHFFFAOYSA-N	Ethanethioic acid, S-(4,5-dihydro-2-methyl-3-furanyl) ester	4,5-Dihydro-2-methyl-3-furanthiyl acetate	2-Methyl-3-thioacetoxy-4,5-dihydrofuran	S-(2-methyl-4,5-dihydrofuran-3-yl) ethanethioate		chebi:52477		cas	26486-14-6;	;hmdb	HMDB37786;	;formula	C7H10O2S
chebi:6526				Long-chain carboxylate		OC(=O)CC[*]	Long-chain carboxylate	Long-chain carboxylic acid	CHO2R(CH2)n				kegg	C00347;	;formula	CHO2R(CH2)n
chebi:107195				5-(4-chlorophenyl)-3-[(5-nitro-6-oxo-1-cyclohexa-2,4-dienylidene)methylamino]-4-thieno[2,3-d]pyrimidinone		JJYROOYUXPUWFG-UHFFFAOYSA-N	426.835	InChI=1S/C19H11ClN4O4S/c20-13-6-4-11(5-7-13)14-9-29-18-16(14)19(26)23(10-21-18)22-8-12-2-1-3-15(17(12)25)24(27)28/h1-10,22H	C19H11ClN4O4S	C1=CC(=CNN2C=NC3=C(C2=O)C(=CS3)C4=CC=C(C=C4)Cl)C(=O)C(=C1)[N+](=O)[O-]				lincs	LSM-18549;	;formula	C19H11ClN4O4S
chebi:64223				6-hydroxy-3,7-dimethyloctanoate		6-hydroxy-3,7-dimethyloctanoate	IQBGVZDRJBTLDN-UHFFFAOYSA-M	CC(C)C(O)CCC(C)CC([O-])=O	187.25610	InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1	C10H19O3		chebi:59835		metacyc	6-Hydroxy-37-dimethyloctanoate;	;formula	C10H19O3
chebi:109577				3-amino-4-[(4-chlorophenyl)thio]benzoic acid methyl ester		COC(=O)C1=CC(=C(C=C1)SC2=CC=C(C=C2)Cl)N	C14H12ClNO2S	InChI=1S/C14H12ClNO2S/c1-18-14(17)9-2-7-13(12(16)8-9)19-11-5-3-10(15)4-6-11/h2-8H,16H2,1H3	293.770	RTEDDABNZSWIMZ-UHFFFAOYSA-N		chebi:35683		lincs	LSM-21005;	;formula	C14H12ClNO2S
chebi:133132				prostaglandin E3(1-)		C20H29O5	349.442	CBOMORHDRONZRN-QLOYDKTKSA-M	InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1	C(\\[C@H]1[C@@H](CC([C@@H]1C/C=C\\CCCC([O-])=O)=O)O)=C/[C@H](C/C=C\\CC)O	prostaglandin E3		chebi:26338		formula	C20H29O5
chebi:61846				beta-D-Galp-(1->4)-[beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp		869.77020	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O	InChI=1S/C32H55NO26/c1-7(38)33-13-17(42)26(58-31-23(48)19(44)15(40)9(3-35)54-31)12(6-51-30-22(47)18(43)14(39)8(2-34)53-30)56-29(13)59-27-16(41)10(4-36)55-32(24(27)49)57-25-11(5-37)52-28(50)21(46)20(25)45/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/t8-,9-,10-,11-,12-,13-,14-,15+,16+,17-,18+,19+,20-,21-,22-,23-,24-,25-,26-,27+,28-,29+,30-,31+,32+/m1/s1	beta-D-galactopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	NWCCSIAOFBVDGM-XRJTUGAHSA-N	C32H55NO26				pmid	18678667;	;formula	C32H55NO26
chebi:128698				1-[(1R,2aS,8bS)-1-(hydroxymethyl)-4-[(2-methoxyphenyl)-oxomethyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-(3-pyridinyl)ethanone		XLJJZSBNOHLXNG-SLSDLSHTSA-N	443.495	C26H25N3O4	InChI=1S/C26H25N3O4/c1-33-23-11-5-3-9-19(23)26(32)28-15-21-25(18-8-2-4-10-20(18)28)22(16-30)29(21)24(31)13-17-7-6-12-27-14-17/h2-12,14,21-22,25,30H,13,15-16H2,1H3/t21-,22+,25+/m1/s1	COC1=CC=CC=C1C(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)CC4=CN=CC=C4)CO)C5=CC=CC=C52				lincs	LSM-40252;	;formula	C26H25N3O4
chebi:26580				rifamycins		rifamycin		chebi:22565		wikipedia	Rifamycin;	;formula	
chebi:70612				ferocaulidin		C24H28O5	396.47610	InChI=1S/C24H28O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,11-12,17,20,22,26H,9-10,13H2,1-4H3/t17-,20+,22-,24+/m1/s1	[H][C@]12C(=O)C=C(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@]1(C)CC[C@H](O)C2(C)C	HIQLOIOGTRDMIW-NKXAJQEDSA-N				pmid	20961138;	;formula	C24H28O5
chebi:43324				3-HYDROXY-4-ISOBUTYL-4-[AMINOCARBONYLETHYL(AMINO CARBONYL-2-HYDROXY-5-METHYLHEXYL)TRI(AMINOCARBONYL ISOBUTYL)]BUTANOIC ACID		FAXGPCHRFPCXOO-LXTPJMTPSA-N	C34H63N5O9	3-HYDROXY-4-ISOBUTYL-4-[AMINOCARBONYLETHYL(AMINO CARBONYL-2-HYDROXY-5-METHYLHEXYL)TRI(AMINOCARBONYL ISOBUTYL)]BUTANOIC ACID	C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O	InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1	N-(3-methylbutanoyl)-L-valyl-N-[(1S,2S)-4-{[(1S)-2-({(1S)-1-[(1S)-2-carboxy-1-hydroxyethyl]-3-methylbutyl}amino)-1-methyl-2-oxoethyl]amino}-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl]-L-valinamide	685.893		chebi:16670		pdbechem	IHN;	;lincs	LSM-2282;	;formula	C34H63N5O9
chebi:117881				1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H](CCCCO1)C)[C@@H](C)CO)C	ZDZLFJDSEKLXNO-CQUCHYGKSA-N	586.739	InChI=1S/C32H47FN4O5/c1-6-16-36(5)20-30-22(2)19-37(23(3)21-38)31(39)28-18-27(35-32(40)34-26-12-10-25(33)11-13-26)14-15-29(28)42-24(4)9-7-8-17-41-30/h10-15,18,22-24,30,38H,6-9,16-17,19-21H2,1-5H3,(H2,34,35,40)/t22-,23-,24-,30-/m0/s1	C32H47FN4O5		chebi:24995		lincs	LSM-29330;	;formula	C32H47FN4O5
chebi:28992		chebi:19632	chebi:59351	chebi:1150		2-hydroxychromene-2-carboxylic acid		LGYIZQLNYONEFJ-UHFFFAOYSA-N	192.16810	2-hydroxy-2H-chromene-2-carboxylic acid	2-Hydroxy-2H-chromene-2-carboxylate	OC(=O)C1(O)Oc2ccccc2C=C1	C10H8O4	InChI=1S/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)		chebi:59352		um-bbd_compid	c0335;	;kegg	C06204;	;formula	192.16810	C10H8O4
chebi:39931		chebi:35228	chebi:39924		3-nitrotoluene		1-methyl-3-nitrobenzene	3-NITROTOLUENE	m-Nitrotoluol	3-Nitrotoluol	Cc1cccc(c1)[N+]([O-])=O	meta-Nitrotoluol	m-methylnitrobenzene	m-nitrotoluene	QZYHIOPPLUPUJF-UHFFFAOYSA-N	137.13600	C7H7NO2	InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3				wikipedia	3-Nitrotoluene;	;beilstein	1906910;	;pdbechem	3NT;	;kegg	C19486;	;gmelin	279176;	;formula	137.13600	C7H7NO2;	;cas	99-08-1;	;pmid	23250222	23212174;	;reaxys	1906910
chebi:129035				(2S,3S)-8-(1-cyclohexenyl)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		481.603	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=CC=C4F)[C@@H](C)CO	C28H36FN3O3	InChI=1S/C28H36FN3O3/c1-19-15-32(20(2)18-33)28(34)24-13-23(21-9-5-4-6-10-21)14-30-27(24)35-26(19)17-31(3)16-22-11-7-8-12-25(22)29/h7-9,11-14,19-20,26,33H,4-6,10,15-18H2,1-3H3/t19-,20-,26+/m0/s1	VXJHNJFFJGWPLE-CUVVAGTFSA-N				lincs	LSM-40587;	;formula	C28H36FN3O3
chebi:57564				ADP-L-glycero-D-manno-heptose(2-)		617.35180	C17H25N5O16P2	KMSFWBYFWSKGGR-XRLZOAFQSA-L	ADP-L-glycero-D-manno-heptose dianion	adenine 5'-[3-(L-glycero-D-manno-heptopyranosyl) diphosphate]	InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-2/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17?/m0/s1	[H][C@@]1(OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO				formula	C17H25N5O16P2
chebi:88423				PI(16:1(9Z)/18:0)		837.071	TVDFSQJMXQJSTQ-FVTXIWCXSA-N	PI(16:1n7/18:0)	1-Palmitoleoyl-2-stearoyl-sn-glycero-3-phosphoinositol	PIno(16:1/18:0)	PI(34:1)	PI(16:1/18:0)	PI(16:1w7/18:0)	Phosphatidylinositol(16:1/18:0)	Phosphatidylinositol(34:1)	Phosphatidylinositol(16:1w7/18:0)	PIno(16:1n7/18:0)	Phosphatidylinositol(16:1n7/18:0)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O	[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(16:1w7/18:0)	PIno(34:1)	InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16,35,38-43,46-50H,3-13,15,17-34H2,1-2H3,(H,51,52)/b16-14-/t35-,38?,39-,40?,41?,42?,43-/m1/s1	1-(9Z-Hexadecenoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	C43H81O13P		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09799;	;metacyc	Phosphatidylinositols;	;formula	C43H81O13P;	;pmid	20671299
chebi:131346				4-[2-(4-methoxyphenyl)propan-2-yl]phenol		InChI=1S/C16H18O2/c1-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18-3)11-7-13/h4-11,17H,1-3H3	monomethyl BPA	C=1(C=CC(=CC1)C(C=2C=CC(=CC2)OC)(C)C)O	242.314	bisphenol A monomethyl ether	C16H18O2	WPVCFEULGFXPJD-UHFFFAOYSA-N	4-[2-(4-methoxyphenyl)propan-2-yl]phenol		chebi:25235		reaxys	3281346;	;formula	C16H18O2
chebi:89185				1-Nitrohexane		132.181	InChI=1S/C6H14NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/q+1	C6H14NO2	Nitrohexane	RPBWECFHDHMPJN-UHFFFAOYSA-N	O[N+](=O)CCCCCC	hexyl(hydroxy)oxoazanium				cas	646-14-0;	;hmdb	HMDB13812;	;pmid	19265437	3350897;	;formula	C6H14NO2
chebi:87329				dodec-10-yn-1-ol		C12H22O	InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,4-12H2,1H3	CC#CCCCCCCCCCO	dodec-10-yn-1-ol	QRCAOSBZJICIEK-UHFFFAOYSA-N	10-dodecyn-1-ol	182.30250		chebi:73474	chebi:15734		pmid	24414951;	;formula	C12H22O;	;reaxys	1928064
chebi:76130				difenpiramide		N-Pyridin-2-yl(1,1'-biphenyl)-4-acetamide	288.344	2-Biphenylyl-N-pyridylacetamide	PWHROYKAGRUWDQ-UHFFFAOYSA-N	C1=CC=CC(=N1)NC(CC=2C=CC(=CC2)C3=CC=CC=C3)=O	N-2-Pyridinyl-(1,1'-biphenyl)-4-acetamide	InChI=1S/C19H16N2O/c22-19(21-18-8-4-5-13-20-18)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,20,21,22)	2-(biphenyl-4-yl)-N-(pyridin-2-yl)acetamide	C19H16N2O	Diphenpyramide		chebi:29347		wikipedia	Difenpiramide;	;beilstein	483768;	;kegg	C17720;	;formula	C19H16N2O;	;cas	51484-40-3;	;pmid	7312201	397027	1028655	3515370	7160144	552255	7094545	304726	7249571	3507461	535319	7160146	369768	305328	378514;	;reaxys	483768
chebi:123201				N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)-2-tetrazolyl]-1-oxoethyl]-3-hydroxyanilino)-2-(1H-indol-3-yl)acetamide		C29H28FN7O3	UEKYUOSUPQTNRH-UHFFFAOYSA-N	CC(C)(C)NC(=O)C(C1=CNC2=CC=CC=C21)N(C3=CC(=CC=C3)O)C(=O)CN4N=C(N=N4)C5=CC=C(C=C5)F	541.577	InChI=1S/C29H28FN7O3/c1-29(2,3)32-28(40)26(23-16-31-24-10-5-4-9-22(23)24)37(20-7-6-8-21(38)15-20)25(39)17-36-34-27(33-35-36)18-11-13-19(30)14-12-18/h4-16,26,31,38H,17H2,1-3H3,(H,32,40)				lincs	LSM-34643;	;formula	C29H28FN7O3
chebi:55464				7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone		7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavones	C11H19O10R		chebi:22798		formula	C11H19O10R
chebi:93750				LSM-4252		C40H42N4O8	CC1=C2CC3=C(C(=C(N3)C=C4C5=CC=C(C([C@]5(C(=CC6=NC(=CC(=C1CCC(=O)O)N2)C(=C6C)CCC(=O)O)N4)C)C(=O)OC)C(=O)OC)C)C=C	AEIGLQOYLHGHRU-GMGUIIFQSA-N	InChI=1S/C40H42N4O8/c1-8-22-19(2)28-16-33-26-12-9-25(38(49)51-6)37(39(50)52-7)40(26,5)34(44-33)18-29-21(4)24(11-14-36(47)48)32(43-29)17-31-23(10-13-35(45)46)20(3)27(42-31)15-30(22)41-28/h8-9,12,16-18,37,41-42,44H,1,10-11,13-15H2,2-7H3,(H,45,46)(H,47,48)/t37?,40-/m1/s1	706.785				lincs	LSM-4252;	;formula	C40H42N4O8
chebi:50125		chebi:50124	chebi:41217		(-)-rosiglitazone		357.42788	(5S)-5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione	InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/t15-/m0/s1	CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1	C18H19N3O3S	YASAKCUCGLMORW-HNNXBMFYSA-N		chebi:50122		beilstein	7082204;	;drugbank	DB00412;	;pdbechem	BRL;	;formula	C18H19N3O3S	357.42788
chebi:93767				LSM-4274		C18H24N4O3S	InChI=1S/C18H24N4O3S/c1-13-7-8-20-15-5-3-6-16(18(13)15)26(24,25)22-10-4-9-21(12-14(22)2)17(23)11-19/h3,5-8,14H,4,9-12,19H2,1-2H3/t14-/m0/s1	SKZNXANHXFSDNA-AWEZNQCLSA-N	C[C@H]1CN(CCCN1S(=O)(=O)C2=CC=CC3=NC=CC(=C32)C)C(=O)CN	376.475		chebi:22475		lincs	LSM-4274;	;formula	C18H24N4O3S
chebi:71183				3-(2-hydroxyethyl)-1,4-dioxo-1,4-dihydronaphthalen-2-olate		XMPOZGVQVZPRFL-UHFFFAOYSA-M	3-(2-hydroxyethyl)-1,4-dioxo-1,4-dihydronaphthalen-2-olate	217.19750	InChI=1S/C12H10O4/c13-6-5-9-10(14)7-3-1-2-4-8(7)11(15)12(9)16/h1-4,13,16H,5-6H2/p-1	C12H9O4	OCCC1=C([O-])C(=O)c2ccccc2C1=O				formula	C12H9O4
chebi:57263				4-carboxylatomethylenebut-2-en-4-olide		C6H3O4	[H]C(C([O-])=O)=C1OC(=O)C=C1	(5-oxofuran-2(5H)-ylidene)acetate	InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/p-1	AYFXPGXAZMFWNH-UHFFFAOYSA-M	139.08560		chebi:35757		formula	C6H3O4
chebi:28778		chebi:690	chebi:19020		alpha-D-glucosyl \{alpha-D-glucosyl-(1->4)\}n-alpha-D-glucopyranoside		4-alpha-D-(1,4-alpha-D-glucanosyl)n trehalose	1-alpha-D-{(1,4)-alpha-D-glucosyl}(n-1)-alpha-D-glucopyranoside	4-alpha-D-(1,4-alpha-D-Glucanosyl)n trehalose	C12H22O11(C6H10O5)n	1-alpha-D-{(1,4)-alpha-D-Glucosyl}(n-1)-alpha-D-glucopyranoside		chebi:22385		kegg	C06400	G10589;	;formula	C12H22O11(C6H10O5)n
chebi:58904				Delta(12)-acyl-CoA(4-)		956.80800	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC=C[*]	C34H53N7O17P3SR		chebi:77632		formula	C34H53N7O17P3SR
chebi:42433				4-[N'-(2-hydroxyethyl)thioureido]-L-benzyl EDTA		C20H28N4O9S	InChI=1S/C20H28N4O9S/c25-6-5-21-20(34)22-14-3-1-13(2-4-14)7-15(24(11-18(30)31)12-19(32)33)8-23(9-16(26)27)10-17(28)29/h1-4,15,25H,5-12H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,21,22,34)/t15-/m0/s1	PQYGLZAKNWQTCV-HNNXBMFYSA-N	[(1-[(bis-(carboxymethyl)amino)methyl]-2-{4-[3-(2-hydroxyethyl)thioureido]pheny}ethyl)carboxymethylamino]acetic acid	2,2',2'',2'''-({(2S)-3-[4-({[(2-hydroxyethyl)amino]carbonothioyl}amino)phenyl]propane-1,2-diyl}dinitrilo)tetraacetic acid	OCCNC(=S)Nc1ccc(C[C@@H](CN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1	Hydroxyethylthiourea-benzyl-edta	500.52300	Eotube	2-[[(2S)-1-(bis(carboxymethyl)amino)-3-[4-(2-hydroxyethylcarbamothioylamino)phenyl]propan-2-yl]-(carboxymethyl)amino]ethanoic acid		chebi:35742		cas	128817-30-1;	;pdb	1INE	1IND;	;pdbechem	EOT;	;pmid	8218161;	;formula	C20H28N4O9S
chebi:102591				4-fluoro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2S,3R)-3-methoxy-2-methyl-4-[methyl(2-thiazolylmethyl)amino]butyl]benzenesulfonamide		C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@H](CN(C)CC2=NC=CS2)OC	InChI=1S/C20H30FN3O4S2/c1-15(19(28-4)12-23(3)13-20-22-9-10-29-20)11-24(16(2)14-25)30(26,27)18-7-5-17(21)6-8-18/h5-10,15-16,19,25H,11-14H2,1-4H3/t15-,16-,19-/m0/s1	459.601	HDBUQVYPKWOJFH-BXWFABGCSA-N	C20H30FN3O4S2		chebi:35358		lincs	LSM-13938;	;formula	C20H30FN3O4S2
chebi:128620				4-[(3aR,4R,9bR)-1-(1,3-benzodioxol-5-ylmethyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		C29H31N3O4	485.575	CN(C)C(=O)C1=CC=C(C=C1)C2=CC3=C(C=C2)N[C@H]([C@@H]4[C@H]3N(CC4)CC5=CC6=C(C=C5)OCO6)CO	InChI=1S/C29H31N3O4/c1-31(2)29(34)20-6-4-19(5-7-20)21-8-9-24-23(14-21)28-22(25(16-33)30-24)11-12-32(28)15-18-3-10-26-27(13-18)36-17-35-26/h3-10,13-14,22,25,28,30,33H,11-12,15-17H2,1-2H3/t22-,25+,28-/m1/s1	XZUSOFKMWDBHCV-MDQGVCTMSA-N				lincs	LSM-40174;	;formula	C29H31N3O4
chebi:69410				p-fluoro nygerone B		6-benzyl-1-(4-fluorophenyl)-4-oxo-1,4-dihydropyridine-3-carboxamide	C19H15FN2O2	C1=CC=CC(CC2=CC(C(=CN2C3=CC=C(C=C3)F)C(=O)N)=O)=C1	322.334	TWNGKZFQXRPPSG-UHFFFAOYSA-N	InChI=1S/C19H15FN2O2/c20-14-6-8-15(9-7-14)22-12-17(19(21)24)18(23)11-16(22)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H2,21,24)		chebi:29347		pmid	21854017;	;formula	C19H15FN2O2;	;reaxys	21897864
chebi:31341				calcium dihydroxide		hydralime	InChI=1S/Ca.2H2O/h;2*1H2/q+2;;/p-2	H2CaO2	calcium(2+) hydroxide	AXCZMVOFGPJBDE-UHFFFAOYSA-L	calcium(II) hydroxide	Ca(OH)2	74.09268	calcium hydrate	slaked lime	CaH2O2	[OH-].[OH-].[Ca++]	Loeschkalk	Kalziumhydroxid	calcium dihydroxide	geloeschter Kalk	Calcium hydroxide	hydrated lime				cas	1305-62-0;	;pdbechem	OC2;	;kegg	C12277	D01083;	;gmelin	846915;	;formula	CaH2O2	H2CaO2
chebi:17097		chebi:3113	chebi:22887	chebi:41238	chebi:13909		biphenyl		E230	Biphenyl	1,1'-Diphenyl	C12H10	ZUOUZKKEUPVFJK-UHFFFAOYSA-N	1,1'-biphenyl	biphenyl	154.20780	1,1'-Biphenyl	c1ccc(cc1)-c1ccccc1	InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H	Phenylbenzene				wikipedia	Biphenyl;	;um-bbd_compid	c0371;	;pdbechem	BNL;	;kegg	C06588;	;formula	C12H10;	;beilstein	1634058;	;metacyc	BIPHENYL;	;pmid	21575716	21337247;	;pesticides	biphenyl;	;hmdb	HMDB34437;	;gmelin	3808;	;cas	92-52-4;	;reaxys	1634058
chebi:85148				3-hydroxytetradecanoic acid		3-hydroxy-tetradecanoic acid	CCCCCCCCCCCC(O)CC(O)=O	beta-Hydroxymyristic acid	3-hydroxymyristic acid	3-hydroxytetradecanoic acid	InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)	beta-Hydroxytetradecanoic acid	ATRNZOYKSNPPBF-UHFFFAOYSA-N	244.37030	C14H28O3		chebi:15904	chebi:59845	chebi:35969		beilstein	1725372;	;hmdb	HMDB61656;	;formula	C14H28O3;	;lipid_maps_instance	LMFA01050175;	;cas	1961-72-4;	;metacyc	CPD-12808;	;reaxys	1725372;	;pmid	24445207	24946182
chebi:110003				4-[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		520.645	C28H32N4O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO	InChI=1S/C28H32N4O4S/c1-20-16-32(21(2)19-33)37(34,35)28-12-11-24(23-9-7-22(15-29)8-10-23)14-26(28)36-27(20)18-31(3)17-25-6-4-5-13-30-25/h4-14,20-21,27,33H,16-19H2,1-3H3/t20-,21+,27+/m1/s1	JOUFKROXUSGCKL-BUEREQSYSA-N		chebi:18379		lincs	LSM-21430;	;formula	C28H32N4O4S
chebi:63882				ethylammonium nitrate		AHRQMWOXLCFNAV-UHFFFAOYSA-O	108.09650	InChI=1S/C2H7N.NO3/c1-2-3;2-1(3)4/h2-3H2,1H3;/q;-1/p+1	C2H8N2O3	EAN	ethanaminium nitrate	CC[NH3+].[O-][N+]([O-])=O				cas	22113-86-6;	;pmid	20409554;	;formula	C2H8N2O3;	;reaxys	3911152
chebi:31701				iobitridol		835.16440	YLPBXIKWXNRACS-UHFFFAOYSA-N	N,N'-bis(2,3-dihydroxypropyl)-5-{[3-hydroxy-2-(hydroxymethyl)propanoyl]amino}-2,4,6-triiodo-N,N'-dimethylbenzene-1,3-dicarboxamide	InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)	CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I	C20H28I3N3O9	N,N'-bis(2,3-dihydroxypropyl)-5-(2-(hydroxymethyl)hydracrylamido)-2,4,6-triiodo-N,N'-dimethylisophthalamide		chebi:38800		wikipedia	Iobitridol;	;kegg	D01181;	;formula	C20H28I3N3O9;	;cas	136949-58-1;	;pmid	25238643	23341290	24531005;	;reaxys	8178996
chebi:17417		chebi:21684	chebi:7254	chebi:12494		N-caffeoylputrescine		N-Caffeoylputrescine	NCCCCNC(=O)\\C=C\\c1ccc(O)c(O)c1	InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4+	(2E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)acrylamide	250.29370	(2E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide	C13H18N2O3	KTZNZCYTXQYEHT-GQCTYLIASA-N				knapsack	C00002719;	;formula	C13H18N2O3
chebi:62094				alpha-NeupAc-(2->8)-alpha-NeupAc-(2->3)-beta-D-Galp		C28H46N2O22	DSG	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactose	NeuNAc(alpha2-8)NeuNAc(alpha2-3)Galbeta1	762.66500	InChI=1S/C28H46N2O22/c1-8(34)29-15-10(36)3-27(25(44)45,50-21(15)17(39)12(38)5-31)49-14(7-33)19(41)22-16(30-9(2)35)11(37)4-28(51-22,26(46)47)52-23-18(40)13(6-32)48-24(43)20(23)42/h10-24,31-33,36-43H,3-7H2,1-2H3,(H,29,34)(H,30,35)(H,44,45)(H,46,47)/t10-,11-,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23-,24+,27+,28-/m0/s1	3-O-{(6R)-5-acetamido-6-[(1S,2R)-2-({(6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranonosyl}-beta-D-galactopyranose	NeuAc(alpha2->8)NeuAc(alpha2->3)Galbeta1	NeuAc(alpha2-8)NeuAc(alpha2-3)Galbeta1	FMIALDTXQFBRKH-YVPNKAGPSA-N	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO	alpha-NeuAc-(2->8)-alpha-NeuAc-(2->3)-beta-D-Gal	NeuNAc(alpha2->8)NeuNAc(alpha2->3)Galbeta1	3-O-{(6R)-5-(acetylamino)-6-[(1S,2R)-2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranonosyl}-beta-D-galactopyranose				pmid	14960498;	;formula	C28H46N2O22
chebi:92098				[2-methoxy-4-(methylthio)phenyl]-[4-(phenylmethyl)-1-piperidinyl]methanone		InChI=1S/C21H25NO2S/c1-24-20-15-18(25-2)8-9-19(20)21(23)22-12-10-17(11-13-22)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3	OMGLGPKQUFSRNN-UHFFFAOYSA-N	355.496	C21H25NO2S	COC1=C(C=CC(=C1)SC)C(=O)N2CCC(CC2)CC3=CC=CC=C3		chebi:22702		lincs	LSM-2097;	;formula	C21H25NO2S
chebi:87720				6-oxo-1,6-dihydrodibenzo[cd,g]indazole-3-sulfonic acid		6-oxo-1,6-dihydrodibenzo[cd,g]indazole-3-sulfonic acid	C1=2C3=C(C4=CC=CC=C4C1=O)NN=C3C(=CC2)S(=O)(O)=O	C14H8N2O4S	UDECNRSIQGXKRE-UHFFFAOYSA-N	300.291	InChI=1S/C14H8N2O4S/c17-14-8-4-2-1-3-7(8)12-11-9(14)5-6-10(21(18,19)20)13(11)16-15-12/h1-6H,(H,15,16)(H,18,19,20)		chebi:3992	chebi:33555		formula	C14H8N2O4S
chebi:101272				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4	WKDBULKSLWTRKP-NOMHHCBYSA-N	C29H40N4O5	524.653	InChI=1S/C29H40N4O5/c1-20-16-33(17-22-6-5-11-30-15-22)21(2)19-38-26-8-7-24(31-28(34)23-9-12-37-13-10-23)14-25(26)29(35)32(3)18-27(20)36-4/h5-8,11,14-15,20-21,23,27H,9-10,12-13,16-19H2,1-4H3,(H,31,34)/t20-,21-,27+/m0/s1		chebi:24995		lincs	LSM-12639;	;formula	C29H40N4O5
chebi:117252				1-[2-(2-chlorophenoxy)ethoxy]-2-methoxy-4-methylbenzene		ADOQAMSUXMQJHL-UHFFFAOYSA-N	C16H17ClO3	292.758	CC1=CC(=C(C=C1)OCCOC2=CC=CC=C2Cl)OC	InChI=1S/C16H17ClO3/c1-12-7-8-15(16(11-12)18-2)20-10-9-19-14-6-4-3-5-13(14)17/h3-8,11H,9-10H2,1-2H3		chebi:51683		lincs	LSM-28701;	;formula	C16H17ClO3
chebi:89034				DG(20:2(11Z,14Z)/14:0/0:0)		Diacylglycerol	DAG(34:2)	1-Eicosadienoyl-2-myristoyl-sn-glycerol	Diglyceride	DAG(20:2n6/14:0)	(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O	DG(20:2/14:0)	592.934	InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-21-14-12-10-8-6-4-2/h11,13,16-17,35,38H,3-10,12,14-15,18-34H2,1-2H3/b13-11-,17-16-/t35-/m0/s1	Diacylglycerol(34:2)	DG(20:2w6/14:0)	DAG(20:2w6/14:0)	Diacylglycerol(20:2w6/14:0)	C37H68O5	Diacylglycerol(20:2/14:0)	DAG(20:2/14:0)	DG(20:2n6/14:0)	Diacylglycerol(20:2n6/14:0)	DG(34:2)	IFICCERBULNVSQ-CJZWHCSYSA-N		chebi:18035		hmdb	HMDB07414;	;pmid	20671299;	;formula	C37H68O5
chebi:7471				Naphazoline nitrate		4,5-Dihydro-2-(1-naphthalenylmethyl)-1H-imidazole mononitrate	Privine (TN)	C14H15N2.NO3	Naphazoline nitrate				cas	5144-52-5;	;kegg	D01021;	;formula	C14H15N2.NO3
chebi:99413				2-[(1S,3S,4aS,9aR)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		ALHQUDNRSCILRO-RAKJYXHLSA-N	C24H35N3O5	445.553	InChI=1S/C24H35N3O5/c1-2-10-25-22(29)13-17-12-19-18-11-16(27-24(30)26-15-6-4-3-5-7-15)8-9-20(18)32-23(19)21(14-28)31-17/h8-9,11,15,17,19,21,23,28H,2-7,10,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,19-,21-,23+/m0/s1	CCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCCC4				lincs	LSM-10792;	;formula	C24H35N3O5
chebi:495639		chebi:52437		o-phthalaldehydic acid		OC1OC(=O)c2ccccc12	JKNKNWJNCOJPLI-UHFFFAOYSA-N	InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7,9H	3-hydroxy-2-benzofuran-1(3H)-one	3-hydroxyisobenzofuran-1(3H)-one	150.13140	C8H6O3				beilstein	132373;	;formula	150.13140	C8H6O3
chebi:29427				isothiofulminic acid		SKSZCWXNZIXXAY-UHFFFAOYSA-N	[NC(SH)]	(mercaptonitrilio)methanide	59.09138	lambda(2)-methylidenethiohydroxylamine	carbidosulfanidonitrogen	InChI=1S/CHNS/c1-2-3/h3H	HSNC	CHNS	(sulfanylnitrilio)methanide	S[N+]#[C-]				beilstein	4125050;	;formula	CHNS
chebi:116857				5-methyl-6-pyridin-4-yl-6H-benzimidazolo[1,2-c]quinazoline		InChI=1S/C20H16N4/c1-23-17-8-4-2-6-15(17)19-22-16-7-3-5-9-18(16)24(19)20(23)14-10-12-21-13-11-14/h2-13,20H,1H3	C20H16N4	HHDYYTVALIONSZ-UHFFFAOYSA-N	CN1C(N2C3=CC=CC=C3N=C2C4=CC=CC=C41)C5=CC=NC=C5	312.369				lincs	LSM-28307;	;formula	C20H16N4
chebi:123978				N-[[(3S,9R,10S)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C35H50N4O6	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h13-18,20,24-27,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26-,32-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	OQPYQZIBKYAWRE-GMKFGHRTSA-N	622.796		chebi:24995		lincs	LSM-35420;	;formula	C35H50N4O6
chebi:129750				N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylmethanesulfonamide		C18H28N2O4S	XIPGPWYGMVQVNH-RYRKJORJSA-N	CCC(=O)N1[C@@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(C(C)C)S(=O)(=O)C	InChI=1S/C18H28N2O4S/c1-5-17(22)20-15(11-19(13(2)3)25(4,23)24)18(16(20)12-21)14-9-7-6-8-10-14/h6-10,13,15-16,18,21H,5,11-12H2,1-4H3/t15-,16+,18+/m1/s1	368.493				lincs	LSM-41301;	;formula	C18H28N2O4S
chebi:116768				N,N-dimethyl-4-[[3-[3-(5-methyl-2-furanyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl]sulfonyl]benzenesulfonamide		CC1=CC=C(O1)C2=NOC(=N2)C3CCCN(C3)S(=O)(=O)C4=CC=C(C=C4)S(=O)(=O)N(C)C	ADOYZNXTCFFSDX-UHFFFAOYSA-N	480.561	InChI=1S/C20H24N4O6S2/c1-14-6-11-18(29-14)19-21-20(30-22-19)15-5-4-12-24(13-15)32(27,28)17-9-7-16(8-10-17)31(25,26)23(2)3/h6-11,15H,4-5,12-13H2,1-3H3	C20H24N4O6S2		chebi:35358		lincs	LSM-28220;	;formula	C20H24N4O6S2
chebi:101317				2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		C24H30N2O5	InChI=1S/C24H30N2O5/c1-26(2)16-8-9-21-18(10-16)19-11-17(30-22(14-27)24(19)31-21)12-23(28)25-13-15-6-4-5-7-20(15)29-3/h4-10,17,19,22,24,27H,11-14H2,1-3H3,(H,25,28)/t17-,19+,22-,24-/m1/s1	YXRWVZTUBKEEPU-KSZDXEJVSA-N	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=C4OC	426.506				lincs	LSM-12683;	;formula	C24H30N2O5
chebi:112951				N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-N,N-dimethylmethanimidamide		InChI=1S/C11H10ClF3N6/c1-20(2)5-17-10-18-6-21(19-10)9-8(12)3-7(4-16-9)11(13,14)15/h3-6H,1-2H3	IKXKJIHLPZXBCM-UHFFFAOYSA-N	318.686	C11H10ClF3N6	CN(C)C=NC1=NN(C=N1)C2=C(C=C(C=N2)C(F)(F)F)Cl				lincs	LSM-24361;	;formula	C11H10ClF3N6
chebi:113380				1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		C20H36N6O4	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	NAXYJFNCLMAYPS-NUJGCVRESA-N	424.538	InChI=1S/C20H36N6O4/c1-14(2)22-20(29)24(5)11-18-15(3)10-25(16(4)12-27)19(28)7-6-8-26-17(13-30-18)9-21-23-26/h9,14-16,18,27H,6-8,10-13H2,1-5H3,(H,22,29)/t15-,16-,18+/m1/s1		chebi:24995		lincs	LSM-24790;	;formula	C20H36N6O4
chebi:125157				LSM-36622		InChI=1S/C23H34O11/c1-10-4-5-22(8-30-11(2)25)13(6-10)33-19-17(29)18(21(22,3)23(19)9-31-23)34-20-16(28)15(27)14(26)12(7-24)32-20/h6,12-20,24,26-29H,4-5,7-9H2,1-3H3/t12-,13?,14-,15+,16-,17-,18-,19-,20-,21-,22-,23?/m1/s1	CC1=CC2[C@](CC1)([C@]3([C@@H]([C@H]([C@H](C34CO4)O2)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)COC(=O)C	486.510	C23H34O11	HUIYHYRPRGTYKA-ONSSSSONSA-N		chebi:55517		lincs	LSM-36622;	;formula	C23H34O11
chebi:95327				1-[(3S,9S,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C35H45FN4O7S	684.820	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F	GEPQSEIVCGMSGO-FMALNZMYSA-N	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-35(43)37-28-11-6-5-7-12-28)15-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)48(44,45)30-16-13-27(36)14-17-30/h5-7,11-18,20,24-26,33,41H,8-10,19,21-23H2,1-4H3,(H2,37,38,43)/t24-,25+,26-,33+/m0/s1		chebi:24995		lincs	LSM-6686;	;formula	C35H45FN4O7S
chebi:95100				N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (phenylmethyl) ester		InChI=1S/C25H39N3O5/c1-6-10-20(15-29)26-23(30)21(13-17(2)3)27-24(31)22(14-18(4)5)28-25(32)33-16-19-11-8-7-9-12-19/h7-9,11-12,15,17-18,20-22H,6,10,13-14,16H2,1-5H3,(H,26,30)(H,27,31)(H,28,32)/t20-,21-,22-/m0/s1	C25H39N3O5	QEJRGURBLQWEOU-FKBYEOEOSA-N	461.595	CCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1		chebi:16670		lincs	LSM-6358;	;formula	C25H39N3O5
chebi:106731				4-(dimethylamino)-N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		SBFFLWUBRLNFSF-SRCYTUNASA-N	C28H48N4O5	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CNC	520.706	InChI=1S/C28H48N4O5/c1-20-18-32(21(2)19-33)28(35)24-16-23(30-27(34)11-9-14-31(5)6)12-13-25(24)37-22(3)10-7-8-15-36-26(20)17-29-4/h12-13,16,20-22,26,29,33H,7-11,14-15,17-19H2,1-6H3,(H,30,34)/t20-,21+,22-,26+/m1/s1		chebi:24995		lincs	LSM-18087;	;formula	C28H48N4O5
chebi:119443				LSM-30892		C34H40N4O5	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	VWHOEYJBVKWJDQ-ZTNZZFSWSA-N	584.706	InChI=1S/C34H40N4O5/c1-22-18-38(23(2)20-39)33(40)32-31(28-12-8-9-13-29(28)37(32)4)27-11-7-6-10-24(27)21-43-30(22)19-36(3)34(41)35-25-14-16-26(42-5)17-15-25/h6-17,22-23,30,39H,18-21H2,1-5H3,(H,35,41)/t22-,23-,30+/m0/s1		chebi:46867		lincs	LSM-30892;	;formula	C34H40N4O5
chebi:126107				N-[[(2S,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		505.629	InChI=1S/C25H35N3O6S/c1-17-14-28(18(2)16-29)25(30)21-8-7-9-22(26(3)4)24(21)34-23(17)15-27(5)35(31,32)20-12-10-19(33-6)11-13-20/h7-13,17-18,23,29H,14-16H2,1-6H3/t17-,18+,23+/m0/s1	OMQHFJKBCUHLTI-YZZKKUAISA-N	C25H35N3O6S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO		chebi:35358		lincs	LSM-37674;	;formula	C25H35N3O6S
chebi:42367				ethyl (2E,4S)-4-[((2R)-2-\{[N-(tert-butoxycarbonyl)-L-valyl]amino\}-2-phenylethanoyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate		[H]N1C(=O)[C@@]([H])(C([H])([H])C1([H])[H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])c1c([H])c([H])c([H])c([H])c1[H])C(\\[H])=C(/[H])C(=O)OC([H])([H])C([H])([H])[H]	ETHYL (2E,4S)-4-[((2R)-2-{[N-(TERT-BUTOXYCARBONYL)-L-VALYL]AMINO}-2-PHENYLETHANOYL)AMINO]-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENT-2-ENOATE	NUDVEHBHDBJSMD-FORQOIBDSA-N	C29H42N4O7	InChI=1S/C29H42N4O7/c1-7-39-22(34)14-13-21(17-20-15-16-30-25(20)35)31-27(37)24(19-11-9-8-10-12-19)32-26(36)23(18(2)3)33-28(38)40-29(4,5)6/h8-14,18,20-21,23-24H,7,15-17H2,1-6H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/b14-13+/t20-,21+,23-,24-/m0/s1	558.66654	ethyl (2E,4S)-4-{[(2S)-2-{[N-(tert-butoxycarbonyl)-L-valyl]amino}-2-phenylacetyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate		chebi:23990	chebi:74223		pdbechem	ENB;	;formula	C29H42N4O7
chebi:58358				4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde(2-)		184.10310	YOMOLPRSDGXHCY-CLLRDSTBSA-L	O\\C(=C\\C(=C/C=O)C([O-])=O)C([O-])=O	C7H4O6	4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde dianion	InChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b4-1+,5-3+	4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde	(2E,4E)-2-hydroxy-4-(2-oxoethylidene)pent-2-enedioate		chebi:28965		formula	C7H4O6
chebi:119826				1H-indol-3-yl-(4-methoxyphenyl)methanone		KLNHIIYKFBCQQB-UHFFFAOYSA-N	COC1=CC=C(C=C1)C(=O)C2=CNC3=CC=CC=C32	251.281	InChI=1S/C16H13NO2/c1-19-12-8-6-11(7-9-12)16(18)14-10-17-15-5-3-2-4-13(14)15/h2-10,17H,1H3	C16H13NO2		chebi:75884		lincs	LSM-31270;	;formula	C16H13NO2
chebi:7446				Nafarelin acetate hydrate		Nafarelin acetate hydrate	Nafarelin acetate	C66H83N17O13.C2H4O2.H2O				cas	86220-42-0;	;kegg	D00990;	;formula	C66H83N17O13.C2H4O2.H2O
chebi:28065		chebi:1502	chebi:20018		3-Fluoro-D-alanine		3-Fluoro-D-alanine	InChI=1S/C3H6FNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1	3-fluoro-D-alanine	C3H6FNO2	UYTSRQMXRROFPU-UWTATZPHSA-N	107.08360	N[C@H](CF)C(O)=O		chebi:24068		kegg	C02638;	;formula	C3H6FNO2
chebi:127398				(6R,7R,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C24H25N3O3	InChI=1S/C24H25N3O3/c28-15-21-23(18-10-8-17(9-11-18)16-5-1-2-6-16)20-13-26(14-22(29)27(20)21)24(30)19-7-3-4-12-25-19/h3-5,7-12,20-21,23,28H,1-2,6,13-15H2/t20-,21+,23+/m0/s1	C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=CC=N5	403.475	CFRKMVJAZIMEFW-QZNHQXDQSA-N				lincs	LSM-38956;	;formula	C24H25N3O3
chebi:71530				4-(\{[(1S,3S,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl]carbamoyloxy\}methyl)benzoic acid		ZZYFAMGZMYVARN-UVFQYZLESA-N	InChI=1S/C20H26N2O5/c1-22(2)17(23)16-11-20(9-7-14(16)8-10-20)21-19(26)27-12-13-3-5-15(6-4-13)18(24)25/h3-6,14,16H,7-12H2,1-2H3,(H,21,26)(H,24,25)/t14-,16-,20-/m0/s1	4-({[(1S,3S,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl]carbamoyloxy}methyl)benzoic acid	374.43080	C20H26N2O5	CN(C)C(=O)[C@H]1C[C@@]2(CC[C@H]1CC2)NC(=O)OCc1ccc(cc1)C(O)=O		chebi:23003	chebi:22723	chebi:35735		pmid	9506942;	;formula	C20H26N2O5
chebi:47654				[2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][(1R,3S,5R,7R)-N-[(2R,2'S,3S,3'R,5R,5'S,6S,6'S)-2,2',3,3',5,5',6,6'-octafluoro-4'-(\{(2R,4S)-2-[(2S)-4-methyl-1,2,5,6-tetrahydropyridin-2-yl-kappaN]piperidin-4-yl-kappaN\}methyl)-1,1'-bi(cyclohexyl)-4-yl]tricyclo[3.3.1.1(3.7)]decan-2-aminato(2-)][3,4,5',6'-tetrahydro-1H,1'H-2,2'-bipyridinato(2-)-kappa(2)N(1),N(1')]ruthenium(2+)		QXSHRHKMCRAIGC-WUASNEJGSA-N	InChI=1S/C34H47F8N3.C10H16N2.C10H12N2.Ru/c1-14-2-4-43-21(6-14)22-13-15(3-5-44-22)12-20-25(35)27(37)23(28(38)26(20)36)24-29(39)31(41)34(32(42)30(24)40)45-33-18-8-16-7-17(10-18)11-19(33)9-16;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h6,15-34,45H,2-5,7-13H2,1H3;1-8H2;1,4-5,8H,2-3,6-7H2;/q3*-2;+8/b;2*10-9-;/t15-,16-,17+,18-,19+,20-,21+,22-,23-,24-,25-,26+,27+,28+,29+,30-,31+,32-,33-,34+;;;/m1.../s1	[H]N([C@@]1([H])[C@@]([H])(F)[C@@]([H])(F)[C@]([H])([C@@]([H])(F)[C@@]1([H])F)[C@]1([H])[C@]([H])(F)[C@]([H])(F)[C@@]([H])(C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])[N@]3[C@]([H])(C2([H])[H])[C@]2([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])[N@]2[Ru++]3234N5C([H])=C([H])C([H])([H])C([H])([H])C5=C5C([H])=C([H])C([H])([H])C([H])([H])N25)[C@]([H])(F)[C@@]1([H])F)[C@@]1([H])[C@@]2([H])C([H])([H])[C@]5([H])C([H])([H])[C@]([H])(C2([H])[H])C([H])([H])[C@@]1([H])C5([H])[H].[H]C1([H])N3C(=C2N4C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C1([H])[H]	[2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][(1R,3S,5R,7R)-N-[(2R,2'S,3S,3'R,5R,5'S,6S,6'S)-2,2',3,3',5,5',6,6'-octafluoro-4'-({(2R,4S)-2-[(2S)-4-methyl-1,2,5,6-tetrahydropyridin-2-yl-kappaN]piperidin-4-yl-kappaN}methyl)-1,1'-bi(cyclohexyl)-4-yl]tricyclo[3.3.1.1~3,7~]decan-2-aminato(2-)][3,4,5',6'-tetrahydro-1H,1'H-2,2'-bipyridinato(2-)-kappa~2~N~1~,N~1'~]ruthenium(2+)	C54H75F8N7Ru	DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C2-ADAMANTANE RUTHENIUM (II)	1075.27771				pdbechem	RFA;	;formula	C54H75F8N7Ru
chebi:61660				organic sulfamate oxoanion		[O-]S(=O)(=O)N([*])[*]	NO3SR2	94.07000	organic sulfamic acid anions	an organic sulfamic acid anion				formula	NO3SR2
chebi:105963				LSM-17324		C15H17N5O3S	CC1=NN=C(S1)NC(=O)NC(C)N2C(=O)C3C4CC(C3C2=O)C=C4	OCMMFDANPMLYGR-UHFFFAOYSA-N	InChI=1S/C15H17N5O3S/c1-6(16-14(23)17-15-19-18-7(2)24-15)20-12(21)10-8-3-4-9(5-8)11(10)13(20)22/h3-4,6,8-11H,5H2,1-2H3,(H2,16,17,19,23)	347.394				lincs	LSM-17324;	;formula	C15H17N5O3S
chebi:52104				lucifer yellow dye		InChI=1S/C13H10N4O9S2.2Li/c14-10-5-1-4(27(21,22)23)2-6-9(5)7(3-8(10)28(24,25)26)12(19)17(11(6)18)13(20)16-15;;/h1-3H,14-15H2,(H,16,20)(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2	C13H8Li2N4O9S2	442.23600	[Li+].[Li+].NNC(=O)N1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O	DLBFLQKQABVKGT-UHFFFAOYSA-L	dilithium 6-amino-2-(hydrazinocarbonyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate				cas	77944-88-8;	;formula	C13H8Li2N4O9S2
chebi:118090				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-2-methoxybenzenesulfonamide		441.544	C20H31N3O6S	BMWSYQFQMBOYKL-RYRKJORJSA-N	CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3OC	InChI=1S/C20H31N3O6S/c1-22-9-11-23(12-10-22)20(25)13-15-7-8-16(18(14-24)29-15)21-30(26,27)19-6-4-3-5-17(19)28-2/h3-6,15-16,18,21,24H,7-14H2,1-2H3/t15-,16+,18+/m1/s1				lincs	LSM-29539;	;formula	C20H31N3O6S
chebi:68333				robinetinidol-(4alpha,8)-catechin		(2R,2'R,3S,3'S,4S)-2'-(3,4-dihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5',7,7'-pentol	XTVOPCAOTUZWHN-NQCZLCCKSA-N	InChI=1S/C30H26O12/c31-13-2-3-14-23(8-13)41-29(12-6-20(36)26(39)21(37)7-12)27(40)24(14)25-19(35)10-17(33)15-9-22(38)28(42-30(15)25)11-1-4-16(32)18(34)5-11/h1-8,10,22,24,27-29,31-40H,9H2/t22-,24-,27-,28+,29+/m0/s1	C30H26O12	O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)ccc34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	578.52020				pmid	21192716;	;formula	C30H26O12;	;reaxys	5232674
chebi:115385				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzenesulfonamide		537.672	InChI=1S/C29H35N3O5S/c1-20-17-30-21(2)19-37-27-15-12-24(16-26(27)29(33)32(3)18-28(20)36-4)31-38(34,35)25-13-10-23(11-14-25)22-8-6-5-7-9-22/h5-16,20-21,28,30-31H,17-19H2,1-4H3/t20-,21-,28+/m1/s1	HSWIGQKLSXZYGZ-CJYOKPGZSA-N	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C	C29H35N3O5S		chebi:24995		lincs	LSM-26842;	;formula	C29H35N3O5S
chebi:114836				3-[4,8-dimethyl-2-oxo-7-(2H-tetrazol-5-ylmethoxy)-1-benzopyran-3-yl]propanoic acid ethyl ester		CCOC(=O)CCC1=C(C2=C(C(=C(C=C2)OCC3=NNN=N3)C)OC1=O)C	VMYWBUOMXIOWSV-UHFFFAOYSA-N	InChI=1S/C18H20N4O5/c1-4-25-16(23)8-6-13-10(2)12-5-7-14(11(3)17(12)27-18(13)24)26-9-15-19-21-22-20-15/h5,7H,4,6,8-9H2,1-3H3,(H,19,20,21,22)	372.376	C18H20N4O5				lincs	LSM-26298;	;formula	C18H20N4O5
chebi:15675		chebi:18642	chebi:10963	chebi:303		(2R)-1-aminopropan-2-ol		(2R)-(-)-2-hydroxypropylamine	(R)-1-aminopropan-2-ol	(R)-1-Aminopropan-2-ol	(2R)-(-)-hydroxypropylamine	InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1	(2R)-1-aminopropan-2-ol	(R)-(-)-1-aminopropan-2-ol	C[C@@H](O)CN	HXKKHQJGJAFBHI-GSVOUGTGSA-N	(R)-1-amino-2-propanol	(R)-1-Amino-2-propanol	C3H9NO	75.10970	(R)-(-)-1-amino-2-propanol		chebi:19030		cas	2799-16-8;	;pdbechem	FOP;	;kegg	C03194;	;reaxys	1718869;	;formula	C3H9NO
chebi:68534				enzalutamide		CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F	InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)	MDV3100	C21H16F4N4O2S	WXCXUHSOUPDCQV-UHFFFAOYSA-N	MDV-3100	MDV 3100	XTANDI	464.43600	4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl}-2-fluoro-N-methylbenzamide		chebi:18379	chebi:22702		wikipedia	Enzalutamide;	;lincs	LSM-6254;	;formula	C21H16F4N4O2S;	;cas	915087-33-1;	;patent	US2007254933	WO2006124118	WO2011106570;	;pmid	22987974	22852027	22411952	22113551	22516457	22101903	22894553	22472508	22985411	21986558	22429837	22229405	22845410	22710436	22258374	22393799	22266222	22310230	22258371	22373838	22162475	22956944	22815001;	;reaxys	11718700
chebi:105182				3-[2-(3-ethyl-4-oxo-2-sulfanylidene-5-thiazolidinylidene)-1,3-benzothiazol-3-yl]-1-propanesulfonic acid		CCN1C(=O)C(=C2N(C3=CC=CC=C3S2)CCCS(=O)(=O)O)SC1=S	ZHNBFYMZDUSWSL-UHFFFAOYSA-N	InChI=1S/C15H16N2O4S4/c1-2-16-13(18)12(24-15(16)22)14-17(8-5-9-25(19,20)21)10-6-3-4-7-11(10)23-14/h3-4,6-7H,2,5,8-9H2,1H3,(H,19,20,21)	416.563	C15H16N2O4S4				lincs	LSM-16545;	;formula	C15H16N2O4S4
chebi:28319		chebi:21294	chebi:12212	chebi:6218		L-fucopyranose 1-phosphate		C[C@@H]1OC(OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O	L-fucopyranose 1-(dihydrogen phosphate)	6-deoxy-1-O-phosphono-L-galactopyranose	InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3+,4+,5-,6?/m0/s1	PTVXQARCLQPGIR-DHVFOXMCSA-N	6-Deoxy-L-galactose 1-phosphate	L-Fucose 1-phosphate	C6H13O8P	244.13638	6-deoxy-L-galactopyranose 1-(dihydrogen phosphate)				beilstein	4255068;	;kegg	C02985;	;formula	C6H13O8P
chebi:79116				icos#9		5-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-pentanoic acid	391.41500	PTAMECMDMIIEJC-XZVYQEECSA-N	C[C@@H]1O[C@@H](OCCCCC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12	C20H25NO7	5-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}pentanoic acid	InChI=1S/C20H25NO7/c1-12-17(10-16(22)20(27-12)26-9-5-4-8-18(23)24)28-19(25)14-11-21-15-7-3-2-6-13(14)15/h2-3,6-7,11-12,16-17,20-22H,4-5,8-10H2,1H3,(H,23,24)/t12-,16+,17+,20+/m0/s1		chebi:79024	chebi:25384		cas	1355681-34-3;	;smid	icos%239%0D;	;reaxys	22233429;	;formula	C20H25NO7;	;pmid	22239548
chebi:92047				N-[6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c][1]benzopyran-3-yl]hex-4-ynyl]methanesulfonamide		InChI=1S/C23H31NO4S/c1-16-10-11-19-18(13-16)22-20(25)14-17(15-21(22)28-23(19,2)3)9-7-5-6-8-12-24-29(4,26)27/h10,14-15,18-19,24-25H,6,8-9,11-13H2,1-4H3/t18-,19-/m1/s1	C23H31NO4S	CC1=CC[C@@H]2[C@@H](C1)C3=C(C=C(C=C3O)CC#CCCCNS(=O)(=O)C)OC2(C)C	DJTGGIYZQHHLGJ-RTBURBONSA-N	417.563				lincs	LSM-2030;	;formula	C23H31NO4S
chebi:98231				LSM-9610		C[C@@H](C1=CC=CC=C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CC=CC=C5F)[C@@H]2N3C)CO	C27H28FN3O3	XOPHINQZQCNQKH-AFIIBUEFSA-N	InChI=1S/C27H28FN3O3/c1-16(17-8-4-3-5-9-17)29-26(33)24-20(15-32)23-14-31-22(25(24)30(23)2)13-12-19(27(31)34)18-10-6-7-11-21(18)28/h3-13,16,20,23-25,32H,14-15H2,1-2H3,(H,29,33)/t16-,20+,23+,24-,25-/m0/s1	461.529				lincs	LSM-9610;	;formula	C27H28FN3O3
chebi:57959				L-kynurenine zwitterion		208.21390	(2S)-4-(2-aminophenyl)-2-ammonio-4-oxobutanoate	InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1	C10H12N2O3	YGPSJZOEDVAXAB-QMMMGPOBSA-N	(2S)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate	Nc1ccccc1C(=O)C[C@H]([NH3+])C([O-])=O	L-kynurenine				metacyc	CPD-14736;	;formula	C10H12N2O3
chebi:106061				3-(5-chloro-1,3-benzoxazol-2-yl)-N-(phenylmethyl)-2-pyridinamine		InChI=1S/C19H14ClN3O/c20-14-8-9-17-16(11-14)23-19(24-17)15-7-4-10-21-18(15)22-12-13-5-2-1-3-6-13/h1-11H,12H2,(H,21,22)	SPSQGDIGJAIYSM-UHFFFAOYSA-N	335.788	C19H14ClN3O	C1=CC=C(C=C1)CNC2=C(C=CC=N2)C3=NC4=C(O3)C=CC(=C4)Cl				lincs	LSM-17422;	;formula	C19H14ClN3O
chebi:72855				16(17)-EpDPE		344.48770	(4Z,7Z,10Z,13Z,19Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoic acid	BCTXZWCPBLWCRV-ZYADFMMDSA-N	CC\\C=C/CC1OC1C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(O)=O	InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12-	16(17)-epoxy-4Z,7Z,10Z,13Z,19Z-docosapentaenoic acid	16,17-epoxydocosapentaenoic acid	C22H32O3	16,17-EDP		chebi:72654		reaxys	20599774;	;formula	C22H32O3;	;lipid_maps_instance	LMFA04000037
chebi:121291				6-methoxy-4-methyl-2-[(2-methylphenyl)methylthio]quinazoline		310.415	CC1=CC=CC=C1CSC2=NC3=C(C=C(C=C3)OC)C(=N2)C	InChI=1S/C18H18N2OS/c1-12-6-4-5-7-14(12)11-22-18-19-13(2)16-10-15(21-3)8-9-17(16)20-18/h4-10H,11H2,1-3H3	C18H18N2OS	SAHKCOGMTLERGJ-UHFFFAOYSA-N				lincs	LSM-32734;	;formula	C18H18N2OS
chebi:62219				2-heptyl-4-quinolone		2-heptyl-4(1H)-quinolone	C16H21NO	243.34400	2-heptyl-1H-quinolin-4-one	2-heptylquinolin-4(1H)-one	InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18)	UYRHHBXYXSYGHA-UHFFFAOYSA-N	CCCCCCCc1cc(=O)c2ccccc2[nH]1				pmid	21965567;	;formula	C16H21NO;	;reaxys	1529939
chebi:60975				Ac-Cha-Gpg-Tic-Met-betaPhPro-[S(oxaz)L]-NMe2		NZVMNQVZPARUFH-NIGJHBLGSA-N	C53H73N11O9S	N-({(3S)-2-[(2S)-2-[(N-acetyl-3-cyclohexyl-L-alanyl)amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}carbonyl)-L-methionyl-(3R)-N-{(1S)-1-[4-(dimethylcarbamoyl)-1,3-oxazol-2-yl]-2-hydroxyethyl}-3-phenyl-L-prolinamide	Ac-(Cha)(Cpg)(Tic)M(betaPhPro)[S(oxaz)L]-NMe2	1040.28000	CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C1CCN(CC1)C(N)=N)C(=O)N1CC[C@@H]([C@H]1C(=O)N[C@@H](CO)c1nc(co1)C(=O)N(C)C)c1ccccc1	InChI=1S/C53H73N11O9S/c1-32(66)56-40(27-33-13-7-5-8-14-33)46(67)60-44(35-19-23-62(24-20-35)53(54)55)52(72)64-29-37-18-12-11-17-36(37)28-43(64)47(68)57-39(22-26-74-4)51(71)63-25-21-38(34-15-9-6-10-16-34)45(63)48(69)58-41(30-65)49-59-42(31-73-49)50(70)61(2)3/h6,9-12,15-18,31,33,35,38-41,43-45,65H,5,7-8,13-14,19-30H2,1-4H3,(H3,54,55)(H,56,66)(H,57,68)(H,58,69)(H,60,67)/t38-,39+,40+,41+,43+,44+,45+/m1/s1		chebi:25676		pmid	17081730;	;formula	C53H73N11O9S
chebi:89321				DG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0/0:0)		1-Docosapentaenoyl-2-palmitoyl-sn-glycerol	Diacylglycerol(22:5w3/16:0)	Diacylglycerol	Diglyceride	C41H70O5	DG(38:5)	Diacylglycerol(38:5)	DAG(22:5w3/16:0)	(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate	O(C[C@](CO)(OC(CCCCCCCCCCCCCCC)=O)[H])C(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	DAG(38:5)	DAG(22:5n3/16:0)	JQLFUAQCNIZDSC-BVODOJPOSA-N	DG(22:5/16:0)	642.993	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24-25,39,42H,3-4,6,8-10,12,14-16,19,22-23,26-38H2,1-2H3/b7-5-,13-11-,18-17-,21-20-,25-24-/t39-/m0/s1	DG(22:5n3/16:0)	DG(22:5w3/16:0)	Diacylglycerol(22:5n3/16:0)	Diacylglycerol(22:5/16:0)	DAG(22:5/16:0)		chebi:18035		hmdb	HMDB07736;	;pmid	20671299;	;formula	C41H70O5
chebi:49751				D-monapterin		InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6-/m0/s1	D-MONAPTERIN	253.21470	C9H11N5O4	2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]pteridin-4(3H)-one	Nc1nc2ncc(nc2c(=O)[nH]1)[C@H](O)[C@@H](O)CO	BMQYVXCPAOLZOK-NJGYIYPDSA-N				pdbechem	MPU;	;pmid	5800422	1524209	1782220;	;formula	C9H11N5O4;	;reaxys	11201765
chebi:33011				manganide		Mn	InChI=1S/Mn/q-1	54.93805	XAKRLAGTRUNQIA-UHFFFAOYSA-N	Mn(-)	manganide(1-)	manganese(1-)	manganese, ion (Mn1-)	[Mn-]	manganide(-I)				cas	22325-60-6;	;gmelin	174972;	;formula	Mn
chebi:115149				N-[(5R,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		GETIABPODKAIIC-SXGZJXTBSA-N	InChI=1S/C22H33N3O5/c1-7-21(27)23-17-8-9-18-19(10-17)30-13-15(3)25(16(4)26)11-14(2)20(29-6)12-24(5)22(18)28/h8-10,14-15,20H,7,11-13H2,1-6H3,(H,23,27)/t14-,15-,20+/m1/s1	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C	C22H33N3O5	419.515		chebi:24995		lincs	LSM-26610;	;formula	C22H33N3O5
chebi:116398				1-[(2-cyclohexylcyclohexylidene)amino]-3-propan-2-ylthiourea		CC(C)NC(=S)NN=C1CCCCC1C2CCCCC2	C16H29N3S	InChI=1S/C16H29N3S/c1-12(2)17-16(20)19-18-15-11-7-6-10-14(15)13-8-4-3-5-9-13/h12-14H,3-11H2,1-2H3,(H2,17,19,20)	PVBZSEMJXZETBJ-UHFFFAOYSA-N	295.488				lincs	LSM-27852;	;formula	C16H29N3S
chebi:108310				acetic acid [1-[(4,8-dimethoxy-7-furo[2,3-b]quinolinyl)oxy]-3-hydroxy-3-methylbutan-2-yl] ester		389.400	OIBYSERMZSUBGK-UHFFFAOYSA-N	CC(=O)OC(COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)C(C)(C)O	InChI=1S/C20H23NO7/c1-11(22)28-15(20(2,3)23)10-27-14-7-6-12-16(18(14)25-5)21-19-13(8-9-26-19)17(12)24-4/h6-9,15,23H,10H2,1-5H3	C20H23NO7				lincs	LSM-19687;	;formula	C20H23NO7
chebi:31750				Ketotifen fumarate		Zaditen (TN)	C19H19NOS.C4H4O4	Ketotifen fumarate				cas	34580-14-8;	;kegg	D01332;	;formula	C19H19NOS.C4H4O4
chebi:35172				vanadium cation		V	vanadium cations	vanadium cation				formula	V
chebi:34837				methidathion		Supracide	302.33438	phosphorodithioic acid, S-[(5-methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl ester	Methidathion	COc1nn(CSP(=S)(OC)OC)c(=O)s1	S-[(5-methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl dithiophosphate	InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3	S-[(5-methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl phosphorodithioate	S-(2,3-dihydro-5-methoxy-2-oxo-1,3,4-thiadiazol-3-methyl) dimethyl phosphorothiolothionate	C6H11N2O4PS3	MEBQXILRKZHVCX-UHFFFAOYSA-N				cas	950-37-8;	;beilstein	619915;	;kegg	C14431;	;formula	C6H11N2O4PS3
chebi:90240				alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)		C70H125N3O29	1472.747	CSXAHYACQIWDLT-JUFCRVMESA-N	alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer(d18:1/18:0)	InChI=1S/C70H125N3O29/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(84)73-44(45(80)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-95-65-59(89)58(88)61(51(40-77)97-65)98-66-60(90)64(56(86)49(38-75)96-66)102-70(68(93)94)36-47(82)54(72-43(4)79)63(101-70)57(87)50(39-76)99-69(67(91)92)35-46(81)53(71-42(3)78)62(100-69)55(85)48(83)37-74/h31,33,44-51,53-66,74-77,80-83,85-90H,5-30,32,34-41H2,1-4H3,(H,71,78)(H,72,79)(H,73,84)(H,91,92)(H,93,94)/b33-31+/t44-,45+,46-,47-,48+,49+,50+,51+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64-,65+,66-,69+,70-/m0/s1	O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@H](O)/C=C/CCCCCCCCCCCCC)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)CO)O)[H])C(O)=O	GD3(d18:1/18:0)	alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-(octadecanoyl)-sphingosine	(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside		chebi:79213		hmdb	HMDB04914;	;reaxys	6320438;	;formula	C70H125N3O29
chebi:102225				LSM-13581		C32H39N5O5	InChI=1S/C32H39N5O5/c1-19-15-37(20(2)17-38)31(39)30-28(25-13-9-10-14-26(25)36(30)6)24-12-8-7-11-23(24)18-41-27(19)16-35(5)32(40)33-29-21(3)34-42-22(29)4/h7-14,19-20,27,38H,15-18H2,1-6H3,(H,33,40)/t19-,20-,27-/m0/s1	573.684	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@@H](C)CO	WBCPGODJHKXDGU-OSOCVKALSA-N		chebi:46867		lincs	LSM-13581;	;formula	C32H39N5O5
chebi:68404				Mirabamide F		FMEFONVJOKEKCD-FKSYTPMBSA-N	InChI=1S/C72H112ClN13O23/c1-17-33(5)27-34(6)19-24-48(88)37(9)62(95)76-30-50(90)79-45(18-2)64(97)82-52(38(10)74)66(99)81-51(35(7)36(8)61(75)94)65(98)83-53-59(32(3)4)109-71(104)47-28-43(73)25-26-86(47)70(103)54(60(106-16)42-20-22-44(23-21-42)108-72-58(93)57(92)56(91)41(13)107-72)84-68(101)55(40(12)87)85(14)69(102)39(11)78-49(89)29-77-63(96)46(31-105-15)80-67(53)100/h18-24,27,32-33,35-41,43,46-48,51-60,72,87-88,91-93H,17,25-26,28-31,74H2,1-16H3,(H2,75,94)(H,76,95)(H,77,96)(H,78,89)(H,79,90)(H,80,100)(H,81,99)(H,82,97)(H,83,98)(H,84,101)/b24-19-,34-27+,45-18-/t33?,35-,36+,37?,38-,39-,40+,41-,43-,46+,47-,48?,51-,52-,53+,54+,55-,56-,57+,58+,59+,60+,72-/m0/s1	CCC(C)\\C=C(C)\\C=C/C(O)C(C)C(=O)NCC(=O)N\\C(=C/C)C(=O)N[C@@H]([C@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(N)=O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2C[C@@H](Cl)CCN2C(=O)[C@H](NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](COC)NC1=O)[C@H](OC)c1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1)C(C)C	C72H112ClN13O23	1563.18600				pmid	21280591;	;formula	C72H112ClN13O23
chebi:67902				Vaby B		InChI=1S/C116H177N35O39S6/c1-13-51(6)86-108(183)139-73-48-196-194-46-71-101(176)134-64(35-78(118)159)97(172)148-91(57(12)157)115(190)151-31-17-23-74(151)104(179)127-41-82(163)131-69-44-192-191-43-68(138-107(182)85(50(4)5)143-105(180)75-24-18-29-149(75)113(188)65(32-49(2)3)130-81(162)40-125-93(168)63(34-77(117)158)133-95(170)61(22-16-28-121-116(119)120)132-110(185)88(54(9)154)146-103(73)178)94(169)126-39-80(161)129-62(26-27-84(165)166)96(171)145-90(56(11)156)112(187)140-70(99(174)128-52(7)92(167)124-37-79(160)123-38-83(164)142-87(53(8)153)109(184)141-71)45-193-195-47-72(137-98(173)67(42-152)136-100(69)175)102(177)147-89(55(10)155)111(186)135-66(33-58-36-122-60-21-15-14-20-59(58)60)114(189)150-30-19-25-76(150)106(181)144-86/h14-15,20-21,36,49-57,61-76,85-91,122,152-157H,13,16-19,22-35,37-48H2,1-12H3,(H2,117,158)(H2,118,159)(H,123,160)(H,124,167)(H,125,168)(H,126,169)(H,127,179)(H,128,174)(H,129,161)(H,130,162)(H,131,163)(H,132,185)(H,133,170)(H,134,176)(H,135,186)(H,136,175)(H,137,173)(H,138,182)(H,139,183)(H,140,187)(H,141,184)(H,142,164)(H,143,180)(H,144,181)(H,145,171)(H,146,178)(H,147,177)(H,148,172)(H,165,166)(H4,119,120,121)/t51-,52-,53+,54+,55+,56+,57+,61-,62-,63-,64-,65-,66?,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,85-,86-,87-,88-,89-,90-,91-/m0/s1	C116H177N35O39S6	2878.24800	WQSLLBLOBFLVPN-JHJQPKBWSA-N	CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N4)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](C)NC3=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2)[C@@H](C)O)[C@@H](C)O		chebi:15841		pmid	21434649;	;formula	C116H177N35O39S6
chebi:92256				3-[5-[[3-(4-methoxy-2-methylphenyl)-1-phenyl-4-pyrazolyl]methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]propanoic acid		CC1=C(C=CC(=C1)OC)C2=NN(C=C2C=C3C(=O)N(C(=S)S3)CCC(=O)O)C4=CC=CC=C4	479.574	InChI=1S/C24H21N3O4S2/c1-15-12-18(31-2)8-9-19(15)22-16(14-27(25-22)17-6-4-3-5-7-17)13-20-23(30)26(24(32)33-20)11-10-21(28)29/h3-9,12-14H,10-11H2,1-2H3,(H,28,29)	C24H21N3O4S2	CNMBEYAZXFHTTF-UHFFFAOYSA-N				lincs	LSM-2308;	;formula	C24H21N3O4S2
chebi:93359				5-(3-phenylmethoxypropyl)-1H-imidazole		C13H16N2O	216.279	InChI=1S/C13H16N2O/c1-2-5-12(6-3-1)10-16-8-4-7-13-9-14-11-15-13/h1-3,5-6,9,11H,4,7-8,10H2,(H,14,15)	WNWALBVQAAIULR-UHFFFAOYSA-N	C1=CC=C(C=C1)COCCCC2=CN=CN2		chebi:59859		lincs	LSM-3732;	;formula	C13H16N2O
chebi:48786		chebi:30267	chebi:48785		(2S)-2-\{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino\}-2-methylbutanenitrile		(2S)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile	CCNc1nc(Cl)nc(N[C@@](C)(CC)C#N)n1	C10H15ClN6	2-CHLORO-4-ETHYLAMINO-6-(S(-)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE	InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m0/s1	254.71924	IUCVBFHDSFSEIK-JTQLQIEISA-N	DG-420314		chebi:30265		drugbank	DB07551;	;pdbechem	CEB;	;formula	254.71924	C10H15ClN6
chebi:124133				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		KFKIQILHOYPHKH-FUMQJTLXSA-N	524.610	InChI=1S/C28H36N4O6/c1-17-14-32(18(2)16-33)27(35)23-13-21(29-26(34)19-5-6-19)9-12-24(23)38-25(17)15-31(3)28(36)30-20-7-10-22(37-4)11-8-20/h7-13,17-19,25,33H,5-6,14-16H2,1-4H3,(H,29,34)(H,30,36)/t17-,18+,25-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	C28H36N4O6				lincs	LSM-35575;	;formula	C28H36N4O6
chebi:58518				precorrin-5(8-)		CC(=O)C12N\\C(=C/C3=NC(C[C@]4(C)N=C(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O	OUPXZNRNMLYOGK-FNFWWFRLSA-F	InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/p-8/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1	914.86330	C45H46N4O17	3,3',3'',3'''-[(2S,3S,7S,11S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxylatomethyl)-2,7,11,17-tetramethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoate		chebi:59140		formula	C45H46N4O17
chebi:32210				Tetragastrin		C37H42N6O8S	Tetragastrin				cas	1947-37-1;	;kegg	D01456;	;formula	C37H42N6O8S
chebi:10472				3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid		cis-3-(Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol	184.18918	O[C@H]1C=CC=C(CCC(O)=O)[C@H]1O	cis-3-(2-carboxyethyl)-3,5-cyclohexadiene-1,2-diol	3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]propanoic acid	cis-3-(2-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol	InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9+/m0/s1	RKDFGWAXBBGKMR-IONNQARKSA-N	C9H12O4		chebi:48691		kegg	C11588;	;formula	C9H12O4
chebi:39156				monochlorocyclohexane		118.60424	Chlorzyklohexan	UNFUYWDGSFDHCW-UHFFFAOYSA-N	chlorocyclohexane	ClC1CCCCC1	Chlorcyclohexan	cyclohexyl chloride	C6H11Cl	monochlorocyclohexane	InChI=1S/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2				beilstein	1900796;	;formula	C6H11Cl;	;gmelin	49925;	;cas	542-18-7;	;patent	JP2008239610	CN1660730;	;pmid	17037866	20698523;	;reaxys	1900796
chebi:94572				N-[(5-methyl-2-furanyl)methylideneamino]-2-phenoxybenzamide		320.343	JJEDWBQZCRESJL-UHFFFAOYSA-N	C19H16N2O3	InChI=1S/C19H16N2O3/c1-14-11-12-16(23-14)13-20-21-19(22)17-9-5-6-10-18(17)24-15-7-3-2-4-8-15/h2-13H,1H3,(H,21,22)	CC1=CC=C(O1)C=NNC(=O)C2=CC=CC=C2OC3=CC=CC=C3		chebi:35618		lincs	LSM-5449;	;formula	C19H16N2O3
chebi:128408				N'-(2-aminophenyl)-N-[(2R,3R)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		690.805	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO	InChI=1S/C37H47FN6O6/c1-24-21-44(25(2)23-45)36(48)20-26-19-29(40-34(46)11-5-4-6-12-35(47)42-31-10-8-7-9-30(31)39)17-18-32(26)50-33(24)22-43(3)37(49)41-28-15-13-27(38)14-16-28/h7-10,13-19,24-25,33,45H,4-6,11-12,20-23,39H2,1-3H3,(H,40,46)(H,41,49)(H,42,47)/t24-,25+,33+/m1/s1	JCOTZHVZTJRVID-SQJKUQPUSA-N	C37H47FN6O6				lincs	LSM-39963;	;formula	C37H47FN6O6
chebi:110167				(3R)-5-(6-amino-2-chloro-9-purinyl)-2-(hydroxymethyl)-3-oxolanol		C10H12ClN5O3	C1[C@H](C(OC1N2C=NC3=C2N=C(N=C3N)Cl)CO)O	285.687	PTOAARAWEBMLNO-IISSFJTQSA-N	InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5?,6?/m1/s1		chebi:19254		lincs	LSM-21600;	;formula	C10H12ClN5O3
chebi:64484				beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc	(GlcNAc)4 (Man)3 (Xyl)1	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	GnGnX	1449.32180	InChI=1S/C55H92N4O40/c1-13(66)56-25-37(79)42(22(9-64)87-48(25)84)94-51-28(59-16(4)69)38(80)43(23(10-65)92-51)95-55-47(99-52-41(83)29(71)17(70)11-85-52)44(96-54-46(40(82)33(75)21(8-63)91-54)98-50-27(58-15(3)68)36(78)31(73)19(6-61)89-50)34(76)24(93-55)12-86-53-45(39(81)32(74)20(7-62)90-53)97-49-26(57-14(2)67)35(77)30(72)18(5-60)88-49/h17-55,60-65,70-84H,5-12H2,1-4H3,(H,56,66)(H,57,67)(H,58,68)(H,59,69)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29+,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46+,47+,48?,49+,50+,51+,52+,53+,54-,55+/m1/s1	LBUIHKBHXXNHOJ-WGSOSALVSA-N	N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-D-glucosamine	C55H92N4O40	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	GlcNAcbeta1->2Manalpha1->6(GlcNAcbeta1->2Manalpha1->3)(Xylbeta1->2)Manbeta1->4GlcNAcbeta1->4GlcNAc				kegg	G11771;	;pmid	25240757	12423885	18203810;	;formula	C55H92N4O40
chebi:1378				3,4-Dihydroxy-L-phenylalanyl-[pcp]		N[C@@H](Cc1ccc(O)c(O)c1)C(=O)S[*]	C9H10NO3SR	3,4-Dihydroxy-L-phenylalanyl-[pcp]				kegg	C11463;	;formula	C9H10NO3SR
chebi:18316		chebi:5800	chebi:20297	chebi:11942		4-ethylamino-6-isopropylamino-1,3,5-triazin-2-ol		NFMIMWNQWAWNDW-UHFFFAOYSA-N	4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-ol	hydroxyatrazine	197.23780	InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)	Hydroxyatrazine	4-(Ethylamino)-2-hydroxy-6-(isopropylamino)-1,3,5-triazine	hydroxydechloroatrazine	2-hydroxyatrazine	C8H15N5O	CCNc1nc(O)nc(NC(C)C)n1	4-(ethylamino)-6-(isopropylamino)-s-triazin-2-ol				beilstein	612018;	;kegg	C06552;	;formula	C8H15N5O;	;um-bbd_compid	c0161;	;cas	2163-68-0;	;reaxys	612018;	;pmid	20299293	22153354	24062064	11476505;	;metacyc	HYDROXYATRAZINE
chebi:47943		chebi:31223	chebi:40102		aniracetam		Aniracetam	COc1ccc(cc1)C(=O)N1CCCC1=O	219.23650	1-(4-methoxybenzoyl)pyrrolidin-2-one	InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3	1-(4-METHOXYBENZOYL)-2-PYRROLIDINONE	ZXNRTKGTQJPIJK-UHFFFAOYSA-N	C12H13NO3	1-p-anisoylpyrrolidin-2-one		chebi:74223		cas	72432-10-1;	;lincs	LSM-3969;	;kegg	D01883	C13355;	;formula	C12H13NO3	219.23650;	;beilstein	4807205;	;drugbank	DB04599;	;pdbechem	4MP
chebi:85123				4'-O-methylbavachalcone		C22H24O4	352.42360	(2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one	2'-hydroxy-5'-prenyl-4,4'-dimethoxychalcone	COc1ccc(\\C=C\\C(=O)c2cc(CC=C(C)C)c(OC)cc2O)cc1	InChI=1S/C22H24O4/c1-15(2)5-9-17-13-19(21(24)14-22(17)26-4)20(23)12-8-16-6-10-18(25-3)11-7-16/h5-8,10-14,24H,9H2,1-4H3/b12-8+	GCEGUTHXMYHGKF-XYOKQWHBSA-N		chebi:35618	chebi:23086		reaxys	21307944;	;formula	C22H24O4
chebi:29637				N-(3-(S)-Hydroxybutyryl)homoserine lactone		C[C@H](O)CC(=O)NC1CCOC1=O	InChI=1S/C8H13NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H,9,11)/t5-,6?/m0/s1	FIXDIFPJOFIIEC-ZBHICJROSA-N	N-(3-(S)-Hydroxybutyryl)homoserine lactone	C8H13NO4	187.193		chebi:51569		kegg	C11842;	;formula	C8H13NO4
chebi:61785				2,3,4-tri-O-methyl-alpha-L-fucosyl-(1->3)-alpha-L-rhamnose		352.37740	6-deoxy-3-O-(6-deoxy-2,3,4-tri-O-methyl-alpha-L-galactopyranosyl)-alpha-L-mannopyranose	C15H28O9	InChI=1S/C15H28O9/c1-6-8(16)11(9(17)14(18)22-6)24-15-13(21-5)12(20-4)10(19-3)7(2)23-15/h6-18H,1-5H3/t6-,7-,8-,9+,10+,11+,12+,13-,14+,15-/m0/s1	2,3,4-tri-O-methyl-alpha-L-Fuc-(1->3)-alpha-L-Rha	2,3,4-tri-O-methyl-alpha-L-Fucp-(1->3)-alpha-L-Rhap	ZXVQQCHCOKSZAH-PQDVBKLVSA-N	CO[C@@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@@H](OC)[C@@H]1OC	2,3,4-tri-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranose	3-O-(2,3,4-tri-O-methyl-alpha-L-fucopyranosyl)-alpha-L-rhamnopyranose				pmid	1898609;	;formula	C15H28O9
chebi:117962				N-[2-[(2S,5R,6R)-5-acetamido-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide		InChI=1S/C14H24N2O4/c1-9(18)16-12-5-4-11(20-13(12)8-17)6-7-15-14(19)10-2-3-10/h10-13,17H,2-8H2,1H3,(H,15,19)(H,16,18)/t11-,12+,13-/m0/s1	GIRVAELHWNMQPN-XQQFMLRXSA-N	284.352	CC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CCNC(=O)C2CC2	C14H24N2O4				lincs	LSM-29411;	;formula	C14H24N2O4
chebi:82396				Benz[l]aceanthrylene		InChI=1S/C20H12/c1-2-7-17-13(4-1)8-9-16-12-15-6-3-5-14-10-11-18(19(14)15)20(16)17/h1-12H	C1=Cc2c3c1cccc3cc1ccc3ccccc3c21	ICRHCNSZHYPRNZ-UHFFFAOYSA-N	252.30930	C20H12				cas	211-91-6;	;kegg	C19336;	;formula	C20H12
chebi:59355				alpha-L-Rhap-(1->3)-beta-D-GlcpNAc		C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O	6-deoxy-alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosamine	Rhaalpha1-3GlcNAcbeta	2-acetamido-2-deoxy-3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranose	6-deoxy-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glycopyranose	InChI=1S/C14H25NO10/c1-4-8(18)10(20)11(21)14(23-4)25-12-7(15-5(2)17)13(22)24-6(3-16)9(12)19/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8-,9+,10+,11+,12+,13+,14-/m0/s1	TUXVLTYUDHJDAL-PNAWNUGTSA-N	367.34900	alpha-L-Rha-(1->3)-beta-D-GlcNAc	C14H25NO10				pmid	15979596;	;formula	C14H25NO10
chebi:44903				2,3,4,5,6-pentafluorobenzyl alcohol		198.09010	pentafluorobenzyl alcohol	PGJYYCIOYBZTPU-UHFFFAOYSA-N	C7H3F5O	InChI=1S/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2	OCc1c(F)c(F)c(F)c(F)c1F	(pentafluorophenyl)methanol		chebi:22743		cas	440-60-8;	;pdbechem	PFB;	;reaxys	2052669;	;formula	C7H3F5O;	;pmid	12501206	8172897
chebi:64705				aspyridone B		C19H23NO5	InChI=1S/C19H23NO5/c1-4-10(2)7-11(3)17(23)16-18(24)13(9-20-19(16)25)12-5-6-14(21)15(22)8-12/h5-6,8-11,21-22H,4,7H2,1-3H3,(H2,20,24,25)/t10-,11-/m0/s1	CC[C@H](C)C[C@H](C)C(=O)c1c(O)c(c[nH]c1=O)-c1ccc(O)c(O)c1	5-(3,4-dihydroxyphenyl)-3-[(2S,4S)-2,4-dimethylhexanoyl]-4-hydroxypyridin-2(1H)-one	345.38960	SFWFNVOTIWZXMZ-QWRGUYRKSA-N				pmid	22228366;	;formula	C19H23NO5
chebi:86511				6H-dibenzo[b,d]pyran-6-one		TVKNXKLYVUVOCV-UHFFFAOYSA-N	O=c1oc2ccccc2c2ccccc12	C13H8O2	6H-dibenzo[b,d]pyran-6-one	196.20140	benzo[c]chromen-6-one	InChI=1S/C13H8O2/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h1-8H				reaxys	140721;	;formula	C13H8O2
chebi:44326				spiro[[7-methoxy-5-methyl-1,2-dihydronaphthalene]-3,1'-[5-hydroxy-9-[2-methylamino-2,6-dideoxygalactopyranosyloxy]-5-(2-oxo-1,3-dioxolan-4-yl)-3a,5,9,9a-tetrahydro-3H-1-oxacyclopenta[a]-s-indacen-2-one]]		662.65988	OBDNPHCYNBAIOJ-KDIFMUJMSA-O	C35H36NO12	SPIRO[[7-METHOXY-5-METHYL-1,2-DIHYDRO-NAPHTHALENE]-3,1'-[5-HYDROXY-9-[2-METHYLAMINO-2,6-DIDEOXYGALACTOPYRANOSYL-OXY]-5-(2-OXO-[1,3]DIOXOLAN-4-YL)-3A,5,9,9A-TETRAHYDRO-3H-1-OXA-CYCLOPENTA[A]-S-INDACEN-2-ONE]]	[H]O[C@@]1([H])[C@]([H])(O[C@]([H])(O[C@]2([H])c3c([H])c4C([H])=C([H])[C@@](O[H])(c4c([H])c3[C@]3([H])[C@@]2([H])OC(=O)[C@@]32C(=O)C([H])=C([H])c3c(c([H])c(OC([H])([H])[H])c([H])c23)C([H])([H])[H])[C@]2([H])OC(=O)OC2([H])[H])[C@]([H])([N+]([H])([H])C([H])([H])[H])[C@@]1([H])O[H])C([H])([H])[H]	(3S,3aS,5R,9R,9aR)-5-hydroxy-7'-methoxy-5'-methyl-2,2'-dioxo-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-3a,5,9,9a-tetrahydro-2'H-spiro[s-indaceno[2,1-b]furan-3,1'-naphthalen]-9-yl 2,6-dideoxy-2-(methylammonio)-alpha-D-galactopyranoside	InChI=1S/C35H35NO12/c1-14-9-17(43-4)11-22-18(14)5-6-23(37)35(22)25-19-12-21-16(7-8-34(21,42)24-13-44-33(41)46-24)10-20(19)29(30(25)48-32(35)40)47-31-26(36-3)28(39)27(38)15(2)45-31/h5-12,15,24-31,36,38-39,42H,13H2,1-4H3/p+1/t15-,24-,25-,26-,27+,28-,29-,30-,31-,34-,35+/m1/s1		chebi:46838		pdbechem	NCS;	;formula	C35H36NO12
chebi:98228				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide		InChI=1S/C28H29N3O6/c1-35-23-7-3-2-5-17(23)15-30-26(33)13-20-12-22-21-11-19(31-28(34)18-6-4-10-29-14-18)8-9-24(21)37-27(22)25(16-32)36-20/h2-11,14,20,22,25,27,32H,12-13,15-16H2,1H3,(H,30,33)(H,31,34)/t20-,22-,25+,27+/m0/s1	FJJBSMMGLKBUIQ-ZTQIFVIOSA-N	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	C28H29N3O6	503.547				lincs	LSM-9607;	;formula	C28H29N3O6
chebi:99827				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C28H34N2O7	InChI=1S/C28H34N2O7/c1-34-23-5-3-2-4-18(23)15-29-26(32)14-20-13-22-21-12-19(30-28(33)17-8-10-35-11-9-17)6-7-24(21)37-27(22)25(16-31)36-20/h2-7,12,17,20,22,25,27,31H,8-11,13-16H2,1H3,(H,29,32)(H,30,33)/t20-,22+,25-,27-/m0/s1	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	510.580	FSAONXZLMNAVLZ-BUZLNKNLSA-N				lincs	LSM-11206;	;formula	C28H34N2O7
chebi:117751				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		SEDRIVHSDUVLLE-CDLOMYRSSA-N	C32H47N5O6	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	597.747	InChI=1S/C32H47N5O6/c1-21(2)34-32(41)36(6)19-29-22(3)18-37(23(4)20-38)31(40)27-17-26(35-30(39)25-12-14-33-15-13-25)10-11-28(27)43-24(5)9-7-8-16-42-29/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H,34,41)(H,35,39)/t22-,23+,24-,29-/m1/s1		chebi:24995		lincs	LSM-29200;	;formula	C32H47N5O6
chebi:111738				3-cyclohexyl-1-[[(2S,3S)-10-[(4-fluorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		PZASEUVCJBPSCE-CUVVAGTFSA-N	C29H39FN4O6S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	InChI=1S/C29H39FN4O6S/c1-19-16-34(20(2)18-35)28(36)24-10-7-11-25(32-41(38,39)23-14-12-21(30)13-15-23)27(24)40-26(19)17-33(3)29(37)31-22-8-5-4-6-9-22/h7,10-15,19-20,22,26,32,35H,4-6,8-9,16-18H2,1-3H3,(H,31,37)/t19-,20-,26+/m0/s1	590.709		chebi:35358		lincs	LSM-23152;	;formula	C29H39FN4O6S
chebi:112717				5,7-dimethyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine		CC1=CC=C(C=C1)C2=NN3C(=CC(=NC3=C2)C)C	UVVMCIKINUABHH-UHFFFAOYSA-N	C15H15N3	InChI=1S/C15H15N3/c1-10-4-6-13(7-5-10)14-9-15-16-11(2)8-12(3)18(15)17-14/h4-9H,1-3H3	237.300				lincs	LSM-24127;	;formula	C15H15N3
chebi:113261				5-(3,4-dimethoxyphenyl)-N-(2-furanylmethyl)-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinecarboxamide		JRGHRLVWXOQJGK-UHFFFAOYSA-N	C21H17F3N4O4	COC1=C(C=C(C=C1)C2=NC3=CC(=NN3C(=C2)C(F)(F)F)C(=O)NCC4=CC=CO4)OC	InChI=1S/C21H17F3N4O4/c1-30-16-6-5-12(8-17(16)31-2)14-9-18(21(22,23)24)28-19(26-14)10-15(27-28)20(29)25-11-13-4-3-7-32-13/h3-10H,11H2,1-2H3,(H,25,29)	446.380				lincs	LSM-24672;	;formula	C21H17F3N4O4
chebi:107215				N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]thio]ethyl]-2-oxo-1-benzopyran-3-carboxamide		CC1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2)SCCNC(=O)C4=CC5=CC=CC=C5OC4=O	TYHJTFGGRHDHLD-UHFFFAOYSA-N	C27H22N2O3S	454.542	InChI=1S/C27H22N2O3S/c1-17-10-12-18(13-11-17)24-25(20-7-3-4-8-22(20)29-24)33-15-14-28-26(30)21-16-19-6-2-5-9-23(19)32-27(21)31/h2-13,16,29H,14-15H2,1H3,(H,28,30)				lincs	LSM-18569;	;formula	C27H22N2O3S
chebi:85688				diacylglycerol 32:0		[*]OCC(CO[*])O[*]	diacylglycerol (32:0)	DG (32:0)	568.9114	C35H68O5		chebi:18035		formula	C35H68O5
chebi:75076				1-oleoyl-2-lauroyl-sn-glycero-3-phosphate(2-)		JKNXYEIOFCBSHD-AHVPQQLLSA-L	C33H61O8P	1-(9Z)-octadecenoyl-2-dodecanoylphosphatidate(2-)	InChI=1S/C33H63O8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-19-12-10-8-6-4-2/h15-16,31H,3-14,17-30H2,1-2H3,(H2,36,37,38)/p-2/b16-15-/t31-/m1/s1	1-(9Z)-octadecenoyl-2-dodecanoyl-sn-glycero-3-phosphate	(2R)-2-(dodecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate	CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])([O-])=O	PA (18:1(omega-9)/12:0)(2-)	1-(9Z)-octadecenoyl-2-dodecanoyl-sn-glycero-3-phosphate(2-)	616.80640		chebi:64865		formula	C33H61O8P
chebi:107643				5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid		HIYAVKIYRIFSCZ-CYEMHPAKSA-N	InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1	523.622	C[C@@H]1CC[C@]2([C@@H](C[C@H]([C@H](O2)[C@H](C)C(=O)C3=CC=CN3)C)C)O[C@@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC	C29H37N3O6				lincs	LSM-19005;	;formula	C29H37N3O6
chebi:58344				3-(3,4-dioxidopyridinium-1-yl)-L-alanine(1-)		[NH3+][C@@H](C[n+]1ccc([O-])c([O-])c1)C([O-])=O	InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/p-1/t5-/m0/s1	C8H9N2O4	197.16810	3-(3,4-dioxidopyridinium-1-yl)-L-alanine anion	WZNJWVWKTVETCG-YFKPBYRVSA-M	(2S)-2-azaniumyl-3-(3,4-dioxidopyridinium-1-yl)propanoate				formula	C8H9N2O4
chebi:59756				dihydroergotamine mesylate		(10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman methanesulfonate	679.78300	InChI=1S/C33H37N5O5.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23-,25-,26+,27+,32-,33+;/m1./s1	9,10-dihydroergotamine methanesulfonate	9,10-dihydroergotamine mesylate	dihydroergotamine methanesulfonate	dihydroergotamine monomethanesulfonate	ADYPXRFPBQGGAH-UMYZUSPBSA-N	(10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman mesylate	dihydroergotamine mesilate	C34H41N5O8S	CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O				cas	6190-39-2;	;drugbank	DB00320;	;kegg	D02211;	;beilstein	3895588;	;formula	C34H41N5O8S
chebi:5511				Gnetin A		Gnetin A	Oc1ccc(\\C=C\\C2=CC(=O)[C@@H]3[C@@H]([C@H]([C@H]2C3=O)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1	454.472	C28H22O6	SVSWTEAHRCVGAR-XJAAUWFPSA-N	InChI=1S/C28H22O6/c29-19-7-2-15(3-8-19)1-4-17-13-23(33)27-24(16-5-9-20(30)10-6-16)25(26(17)28(27)34)18-11-21(31)14-22(32)12-18/h1-14,24-27,29-32H/b4-1+/t24-,25-,26+,27-/m1/s1				cas	82084-87-5;	;kegg	C10260;	;knapsack	C00002883;	;formula	C28H22O6
chebi:59270				2-hydroxymyristic acid		alpha-hydroxy-n-tetradecylic acid	C14H28O3	InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)	CCCCCCCCCCCCC(O)C(O)=O	244.37030	alpha-hydroxymyristic acid	2-hydroxytetradecanoic acid	JYZJYKOZGGEXSX-UHFFFAOYSA-N		chebi:15904	chebi:10283		beilstein	1725369;	;hmdb	HMDB02261;	;formula	C14H28O3;	;lipid_maps_instance	LMFA01050001;	;cas	2507-55-3;	;pmid	8103677
chebi:69957				(1R,2E,4R,7E,10S,11S,12R)-10-acetoxy-18-hydroxy-2,7-dolabelladiene		348.51940	InChI=1S/C22H36O3/c1-15-8-7-9-16(2)14-19(25-17(3)23)20-18(21(4,5)24)11-13-22(20,6)12-10-15/h9-10,12,15,18-20,24H,7-8,11,13-14H2,1-6H3/b12-10+,16-9+/t15-,18-,19+,20-,22+/m1/s1	[(1R,3aR,4E,6R,9E,12S,12aS)-1-(1-hydroxy-1-methyl-ethyl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate	[H][C@@]12[C@H](CC(C)=CCC[C@@H](C)\\C=C\\[C@@]1(C)CC[C@H]2C(C)(C)O)OC(C)=O	QPIUBKNTZMBLLI-ASFQSAAXSA-N	C22H36O3				chemspider	26393521;	;pmid	21190330;	;formula	C22H36O3
chebi:81820				Cyenopyrafen		C24H31N3O2	InChI=1S/C24H31N3O2/c1-15-16(2)26-27(9)20(15)21(29-22(28)24(6,7)8)19(14-25)17-10-12-18(13-11-17)23(3,4)5/h10-13H,1-9H3/b21-19-	393.52180	APJLTUBHYCOZJI-VZCXRCSSSA-N	Cc1nn(C)c(\\C(OC(=O)C(C)(C)C)=C(/C#N)c2ccc(cc2)C(C)(C)C)c1C		chebi:18379		cas	560121-52-0;	;kegg	C18545;	;formula	C24H31N3O2
chebi:132401				marmesinin		(-)-marmesin beta-D-glucoside	408.400	C20H24O9	O1[C@@H](CC2=C1C=C3OC(=O)C=CC3=C2)C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)(C)C	(-)-Marmesinin	InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14+,16-,17+,18-,19+/m1/s1	HXCGUCZXPFBNRD-NEDVQNLSSA-N	(S)-2-(1-(beta-D-Glucopyranosyloxy)-1-methylethyl)-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-7-one	Ammijin	2-[(2S)-7-oxo-2,3-dihydro-7H-furo[3,2-9][1]benzopyran-2-yl]propan-2-yl beta-D-glucopyranoside		chebi:22798		cas	495-30-7;	;reaxys	98702;	;knapsack	C00029680;	;formula	C20H24O9;	;pmid	26653144	26552172	23721280	26247834	15271422	26975106	27054911
chebi:98263				2-[(2S,4aS,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide		InChI=1S/C30H32ClN3O6S/c1-19(20-6-4-3-5-7-20)32-29(35)17-23-11-14-26-28(40-23)18-39-27-15-10-22(16-25(27)30(36)34(26)2)33-41(37,38)24-12-8-21(31)9-13-24/h3-10,12-13,15-16,19,23,26,28,33H,11,14,17-18H2,1-2H3,(H,32,35)/t19-,23-,26-,28+/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC4=C(C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)Cl)C(=O)N3C	C30H32ClN3O6S	598.112	UIBIEJVTTJAUBZ-ULUNRTEESA-N		chebi:35358		lincs	LSM-9642;	;formula	C30H32ClN3O6S
chebi:9437				temoporfin		680.74944	InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-	m-THPC	Temoporfin	3,3',3'',3'''-(7,8-dihydroporphyrin-5,10,15,20-tetrayl)tetraphenol	2,3-dihydro-5,10,15,20-tetra(m-hydroxyphenyl)porphyrin	LYPFDBRUNKHDGX-LWQDQPMZSA-N	3,3',3'',3'''-(2,3-dihydroporphyrin-5,10,15,20-tetrayl)tetraphenol	C44H32N4O4	Oc1cccc(c1)-c1c2CCc(n2)c(-c2cccc(O)c2)c2ccc([nH]2)c(-c2cccc(O)c2)c2ccc(n2)c(-c2cccc(O)c2)c2ccc1[nH]2	meso-tetrahydroxyphenylchlorin	3,3',3'',3'''-(7,8-dihydro-21H,23H-porphine-5,10,15,20-tetrayl)tetrakisphenol	Foscan				cas	122341-38-2;	;patent	EP337601	US4992257;	;kegg	C11730	D06066;	;formula	C44H32N4O4
chebi:3414				carfecillin		2,2-dimethyl-6beta-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]penam-3alpha-carboxylic acid	carfecilline	454.49666	NZDASSHFKWDBBU-KVMCETHSSA-N	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc1ccccc1)c1ccccc1)C(O)=O	C23H22N2O6S	6-(2-Phenoxycarbonyl-2-phenylacetamido)penicillansaeure	InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1	carbenicillin phenyl ester	Carfecillin	carfecilina	carfecillinum	(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	Carbenicillin phenyl		chebi:17334		cas	27025-49-6;	;beilstein	1095507	5405930;	;kegg	C11752;	;formula	C23H22N2O6S
chebi:28190		chebi:1591	chebi:20121		3-Methylamino-L-alanine		C4H10N2O2	3-methylamino-L-alanine	3-Methylamino-L-alanine		chebi:83822		cas	15920-93-1;	;kegg	C08291;	;formula	C4H10N2O2
chebi:102342				(3R,6aR,8S,10aR)-8-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(3,5-dimethyl-4-isoxazolyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		XOXZVIQHUYDNGA-XDNAFOTISA-N	CC1=C(C(=NO1)C)NC(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)NCC4CC4)O	436.503	InChI=1S/C21H32N4O6/c1-12-20(13(2)31-24-12)23-21(28)25-9-15(26)10-29-11-18-17(25)6-5-16(30-18)7-19(27)22-8-14-3-4-14/h14-18,26H,3-11H2,1-2H3,(H,22,27)(H,23,28)/t15-,16+,17-,18+/m1/s1	C21H32N4O6				lincs	LSM-13694;	;formula	C21H32N4O6
chebi:31853				Militarinone D		Militarinone D	InChI=1S/C26H31NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(16-27-26(24)31)20-10-12-21(28)13-11-20/h6-13,15-17,19,28H,5,14H2,1-4H3,(H2,27,30,31)/b8-6+,9-7+,18-15+/t17-,19-/m1/s1	421.530	C26H31NO4	GBZJQQUISHXMFL-YNFQZBBQSA-N	CC[C@@H](C)C[C@@H](C)\\C=C(C)\\C=C\\C=C\\C(=O)c1c(O)c(c[nH]c1=O)-c1ccc(O)cc1				kegg	C12332;	;formula	C26H31NO4
chebi:128018				(6R,7R,8R)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		CSXAVIOBTDLUSY-WPFOTENUSA-N	C1[C@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)C3=CN=CC=C3)CO)C4=CC=C(C=C4)C5=CC=CC=C5F	InChI=1S/C25H22FN3O3/c26-20-6-2-1-5-19(20)16-7-9-17(10-8-16)24-21-13-28(14-23(31)29(21)22(24)15-30)25(32)18-4-3-11-27-12-18/h1-12,21-22,24,30H,13-15H2/t21-,22-,24+/m0/s1	C25H22FN3O3	431.460				lincs	LSM-39574;	;formula	C25H22FN3O3
chebi:73422				Asn-Gly		C6H11N3O4	189.16920	InChI=1S/C6H11N3O4/c7-3(1-4(8)10)6(13)9-2-5(11)12/h3H,1-2,7H2,(H2,8,10)(H,9,13)(H,11,12)/t3-/m0/s1	N-G	L-asparaginylglycine	KLKHFFMNGWULBN-VKHMYHEASA-N	L-Asn-Gly	NG	N[C@@H](CC(N)=O)C(=O)NCC(O)=O		chebi:46761		hmdb	HMDB28731;	;formula	C6H11N3O4
chebi:2524				Ajmalicine		GRTOGORTSDXSFK-XJTZBENFSA-N	Ajmalicine	352.428	COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12	C21H24N2O3	InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1				cas	483-04-5;	;lincs	LSM-15373;	;kegg	D08470	C09024;	;knapsack	C00001678;	;formula	C21H24N2O3
chebi:117350				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		C24H35N3O6	NDUFHUOGHUIKBH-ISYUWZRGSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCCN4CCCCC4	InChI=1S/C24H35N3O6/c1-31-15-23(30)26-16-5-6-20-18(11-16)19-12-17(32-21(14-28)24(19)33-20)13-22(29)25-7-10-27-8-3-2-4-9-27/h5-6,11,17,19,21,24,28H,2-4,7-10,12-15H2,1H3,(H,25,29)(H,26,30)/t17-,19-,21-,24+/m1/s1	461.552				lincs	LSM-28799;	;formula	C24H35N3O6
chebi:59157				(+)-trans-2-menthene		138.24990	(3S,6R)-3-isopropyl-6-methylcyclohexene	(3R,6S)-3-methyl-6-(propan-2-yl)cyclohex-1-ene	C10H18	InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8-10H,5,7H2,1-3H3/t9-,10-/m0/s1	WHNGPXQYYRWQAS-UWVGGRQHSA-N	(+)-2-p-menthene	C[C@@H]1CC[C@H](C=C1)C(C)C				beilstein	2037958;	;reaxys	2037958;	;formula	C10H18;	;pmid	16780354
chebi:71659				epidermin		staphylococcin 1580	2165.58200	[H][C@]1(CS[C@@H](C)[C@@H](NC(=O)[C@@H]2CSC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2)C(=O)N2CCC[C@@]2([H])C(=O)NCC(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N\\C(=C/C)C(=O)NCC(=O)N[C@@H]1CSC[C@@H]2NC(=O)[C@]([H])(Cc3ccc(O)cc3)NC(=O)[C@@H](CS\\C=C/NC2=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O	CXTXHTVXPMOOSW-JUEJINBGSA-N	C98H141N25O23S4	InChI=1S/C98H141N25O23S4/c1-9-51(4)77(102)96(144)107-54(7)81(129)117-70-48-149-49-71(120-97(145)78(52(5)10-2)121-89(137)65(40-57-25-16-13-17-26-57)113-85(133)62(112-92(70)140)28-19-21-35-100)94(142)122-79-55(8)150-50-72(109-76(127)44-105-95(143)73-29-22-37-123(73)98(79)146)90(138)106-53(6)80(128)111-61(27-18-20-34-99)84(132)110-60(11-3)82(130)104-43-75(126)108-68-47-148-46-67-83(131)103-36-38-147-45-69(93(141)115-64(87(135)118-67)41-58-30-32-59(124)33-31-58)119-88(136)66(42-74(101)125)116-86(134)63(114-91(68)139)39-56-23-14-12-15-24-56/h11-17,23-26,30-33,36,38,51-55,61-73,77-79,124H,9-10,18-22,27-29,34-35,37,39-50,99-100,102H2,1-8H3,(H2,101,125)(H,103,131)(H,104,130)(H,105,143)(H,106,138)(H,107,144)(H,108,126)(H,109,127)(H,110,132)(H,111,128)(H,112,140)(H,113,133)(H,114,139)(H,115,141)(H,116,134)(H,117,129)(H,118,135)(H,119,136)(H,120,145)(H,121,137)(H,122,142)/b38-36-,60-11-/t51-,52-,53-,54-,55-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72-,73-,77-,78-,79+/m0/s1	N-({(6R,9S,10S,15aS)-10-[({(3R,6S,9S,12S,15S)-12-(4-aminobutyl)-9-benzyl-6-[(2S)-butan-2-yl]-15-[(L-isoleucyl-L-alanyl)amino]-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetraazacyclohexadecan-3-yl}carbonyl)amino]-9-methyl-1,4,11-trioxododecahydro-1H,9H-pyrrolo[2,1-i][1,4,7,10]thiatriazacyclotridecin-6-yl}carbonyl)-L-alanyl-N-{(2Z)-1-[(2-{[(1S,4S,7S,10S,14R,17Z,23S)-4-(2-amino-2-oxoethyl)-7-benzyl-23-(4-hydroxybenzyl)-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexaazabicyclo[12.6.5]pentacos-17-en-10-yl]amino}-2-oxoethyl)amino]-1-oxobut-2-en-2-yl}-L-lysinamide		chebi:71645		cas	99165-17-0;	;patent	EP0350810;	;reaxys	11305595;	;formula	C98H141N25O23S4;	;pmid	8775972	3769923	1551392	8135526	16586024
chebi:99372				(2R,3R,3aS,9bS)-7-(3-fluorophenyl)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CCCN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC(=CC=C4)F)[C@H]([C@@H]1C(=O)N[C@@H](C)C5=CC=CC=C5)CO	C29H32FN3O3	489.582	InChI=1S/C29H32FN3O3/c1-3-14-32-26-23(24(17-34)27(32)28(35)31-18(2)19-8-5-4-6-9-19)16-33-25(26)13-12-22(29(33)36)20-10-7-11-21(30)15-20/h4-13,15,18,23-24,26-27,34H,3,14,16-17H2,1-2H3,(H,31,35)/t18-,23+,24+,26-,27+/m0/s1	FDXOBPCLNSDZHU-PWXPXDTKSA-N				lincs	LSM-10751;	;formula	C29H32FN3O3
chebi:53341				polyhydromethylsiloxane		PHMS	(CH4OSi)n	poly(hydromethylsiloxane)s	polyhydromethylsiloxanes	PHMSs	poly[(methylsilanediyl)oxy]				beilstein	11174585;	;formula	(CH4OSi)n
chebi:70792				cobalt-precorrin-8(6-)		cobalt-precorrin-8X	cobalt-precorrin-8X hexaanion	C45H52CoN4O14	DPVDDBUQBNNVPO-WTEINHRPSA-F	931.84600	InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40H,9-20H2,1-8H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-8/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1	cobalt-precorrin-8 hexaanion	[H][C@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C3=[N+]1[Co--]14N5C([C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]25C)=C(C)C2=[N+]1C(C[C@@]1(C)C(C)=C(CCC([O-])=O)C(C3C)=[N+]41)=C(CCC([O-])=O)[C@]2(C)CC([O-])=O	cobalt-precorrin-8X(6-)		chebi:59140		pmid	16936030	12429089	16198574;	;formula	C45H52CoN4O14;	;metacyc	CPD-9045
chebi:63867				N-(hexanoyl)sphing-4-enine		NPRJSFWNFTXXQC-QFWQFVLDSA-N	InChI=1S/C24H47NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28)/b19-18+/t22-,23+/m0/s1	C6-Cer	C(6)-ceramide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)CCCCC	N-hexanoyl-D-erythro-sphingosine	C24H47NO3	Cer(d18:1/6:0)	D-erythro-N-hexanoylsphingosine	C6-ceramide	N-(hexanoyl)sphing-4-enine	C6 ceramide	397.63490		chebi:52639		reaxys	8068040;	;formula	C24H47NO3
chebi:84751				beta-D-galactosyl-N-[(17Z)-hexacosenoyl]sphingosine		(17Z)-N-[(2S,3R,4E)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]hexacos-17-enamide	838.29120	InChI=1S/C50H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,37,39,43-45,47-50,52-53,55-57H,3-16,19-36,38,40-42H2,1-2H3,(H,51,54)/b18-17-,39-37+/t43-,44+,45+,47-,48-,49+,50+/m0/s1	Galbeta-Cer(d18:1/26:1(17Z))	C50H95NO8	LVROXDRMMJVBGH-CWDDMUMISA-N	GalCer(d18:1/26:1(17Z))	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\\C=C/CCCCCCCC		chebi:18390		formula	C50H95NO8;	;lipid_maps_instance	LMSP0501AC08
chebi:90024				PS(18:1(9Z)/20:3(8Z,11Z,14Z))		PS(18:1n9/20:3n6)	PSer(18:1n9/20:3n6)	PSer(18:1/20:3)	PSer(38:4)	Phosphatidylserine(38:4)	(2S)-2-amino-3-({hydroxy[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propanoic acid	[H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(=O)O)(C(O)=O)N	PS(18:1/20:3)	Phosphatidylserine(18:1n9/20:3n6)	Phosphatidylserine(18:1w9/20:3w6)	C44H78NO10P	PS(18:1w9/20:3w6)	PS(38:4)	HSAQFLIHNUSBEE-LIRCASFMSA-N	812.066	InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,40-41H,3-10,12,14-16,20,23,25-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,19-17-,21-18-,24-22-/t40-,41+/m1/s1	1-Oleoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoserine	PSer(18:1w9/20:3w6)	Phosphatidylserine(18:1/20:3)	1-Oleoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoserine		chebi:18303		hmdb	HMDB12393;	;pmid	20671299;	;formula	C44H78NO10P
chebi:105315				2-[[[(6-methyl-2-pyridinyl)amino]-sulfanylidenemethyl]amino]-5-phenyl-3-thiophenecarboxylic acid ethyl ester		397.517	YWWWFWKNQUIDIL-UHFFFAOYSA-N	InChI=1S/C20H19N3O2S2/c1-3-25-19(24)15-12-16(14-9-5-4-6-10-14)27-18(15)23-20(26)22-17-11-7-8-13(2)21-17/h4-12H,3H2,1-2H3,(H2,21,22,23,26)	C20H19N3O2S2	CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)NC3=CC=CC(=N3)C		chebi:48436		lincs	LSM-16678;	;formula	C20H19N3O2S2
chebi:600103		chebi:478132	chebi:29570	chebi:321017	chebi:478255		daptomycin		daptomicina	N-decanoyl-L-tryptophyl-L-asparaginyl-N-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]-L-alpha-asparagine	Daptomycin	C72H101N17O26	CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O	LY 146032	daptomycine	daptomycinum	daptomycin	DOAKLVKFURWEDJ-RWDRXURGSA-N	Cidecin	Cubicin	N-decanoyl-L-tryptophyl-L-asparaginyl-L-aspartyl-L-threonylglycyl-L-ornithyl-L-aspartyl-D-alanyl-L-aspartylglycyl-D-seryl-threo-3-methyl-L-glutamyl-3-anthraniloyl-L-alanine 1.13-3.4-lactone	1620.67060	N-decanoyl-L-tryptophyl-L-asparaginyl-L-aspartyl-L-threonylglycyl-L-ornithyl-L-aspartyl-D-alanyl-L-aspartylglycyl-D-seryl-threo-3-methyl-L-glutamyl-3-anthraniloyl-L-alanine epsilon(1)-lactone	InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35-,36-,37-,43+,44+,45+,46+,47+,48+,49+,50-,60+,61+/m1/s1		chebi:24533	chebi:25061	chebi:25106	chebi:46895		wikipedia	Daptomycin;	;kegg	D01080	C12013;	;formula	C72H101N17O26	1620.67060;	;cas	103060-53-3;	;drugbank	DB00080;	;pmid	15870461	15227539	17402833	19875242	15815985	20522545	15500379	15271343	18360590	14622998	19015332	19303806	18989686	16311632
chebi:99111				2-[(2R,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C29H38N4O6S	InChI=1S/C29H38N4O6S/c1-3-40(36,37)31-21-9-12-26-24(15-21)29(35)32(2)25-11-10-23(39-27(25)19-38-26)16-28(34)30-22-13-14-33(18-22)17-20-7-5-4-6-8-20/h4-9,12,15,22-23,25,27,31H,3,10-11,13-14,16-19H2,1-2H3,(H,30,34)/t22-,23-,25+,27-/m1/s1	IJWLFSVDDGQQHF-MRWFPNEWSA-N	570.702	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@@H](O3)CC(=O)N[C@@H]4CCN(C4)CC5=CC=CC=C5)N(C2=O)C		chebi:35358		lincs	LSM-10490;	;formula	C29H38N4O6S
chebi:125533				(2S)-1-[3-(trifluoromethyl)phenyl]-2-propanamine		MLBHFBKZUPLWBD-ZETCQYMHSA-N	C[C@@H](CC1=CC(=CC=C1)C(F)(F)F)N	203.205	InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3/t7-/m0/s1	C10H12F3N				lincs	LSM-37044;	;formula	C10H12F3N
chebi:37553				1-hydroxy-3-propoxyacetone		CCCOCC(=O)CO	1-hydroxy-3-propoxypropan-2-one	132.15768	C6H12O3	ZVDLKZXCNWAIDX-UHFFFAOYSA-N	InChI=1S/C6H12O3/c1-2-3-9-5-6(8)4-7/h7H,2-5H2,1H3		chebi:17567		beilstein	6591358;	;formula	C6H12O3
chebi:104727				N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		HYZLHQOJAWWHRH-FJRSXGRASA-N	C31H47N3O6S	589.789	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C	InChI=1S/C31H47N3O6S/c1-22-11-14-27(15-12-22)41(37,38)33(7)20-30-23(2)19-34(24(3)21-35)31(36)28-18-26(32(5)6)13-16-29(28)40-25(4)10-8-9-17-39-30/h11-16,18,23-25,30,35H,8-10,17,19-21H2,1-7H3/t23-,24+,25-,30-/m1/s1		chebi:24995		lincs	LSM-16090;	;formula	C31H47N3O6S
chebi:81965				Monolinuron		InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)	C9H11ClN2O2	CON(C)C(=O)Nc1ccc(Cl)cc1	LKJPSUCKSLORMF-UHFFFAOYSA-N	214.64900				cas	1746-81-2;	;kegg	C18794;	;formula	C9H11ClN2O2
chebi:76000				alpha-D-GalNAc-(1->2)-beta-D-Man-(1->4)-[beta-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo		XVAPYJWHIDKJRH-AYLVRZIOSA-N	InChI=1S/C34H57NO28/c1-8(41)35-15-19(47)16(44)11(4-37)55-29(15)61-27-21(49)18(46)13(6-39)57-31(27)60-26-14(7-40)58-32(28(23(26)51)62-30-22(50)20(48)17(45)12(5-38)56-30)59-24-9(42)2-34(54,33(52)53)63-25(24)10(43)3-36/h9-32,36-40,42-51,54H,2-7H2,1H3,(H,35,41)(H,52,53)/t9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,25-,26-,27+,28+,29-,30+,31+,32-,34-/m1/s1	N-acetyl-alpha-D-galactosaminyl-(1->2)-beta-D-mannosyl-(1->4)-[beta-D-glucosyl-(1->2)]-alpha-D-mannosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulosonic acid	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](CO)O[C@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@@H]2[C@H](O)CO)C(O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	alpha-D-GalpNAc-(1->2)-beta-D-Manp-(1->4)-[beta-D-Glcp-(1->2)]-alpha-D-Manp-(1->5)-alpha-Kdo	927.80630	C34H57NO28	2-deoxy-2-acetamido-alpha-D-galactopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid				formula	C34H57NO28
chebi:110361				2-[(1R,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		487.977	C25H30ClN3O5	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl	JQYAUOPJHODSNH-FZIATNMDSA-N	InChI=1S/C25H30ClN3O5/c1-29(2)13-24(32)28-17-7-8-21-19(9-17)20-10-18(33-22(14-30)25(20)34-21)11-23(31)27-12-15-3-5-16(26)6-4-15/h3-9,18,20,22,25,30H,10-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,20-,22+,25+/m0/s1		chebi:22475		lincs	LSM-21810;	;formula	C25H30ClN3O5
chebi:50149				trans-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine		C20H33NO	trans-fenpropimorph	rel-(2R,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine	trans-2,6-dimethyl-4-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)morpholine	N-(3-p-tert-butylphenyl-2-methyl-1-propyl)-2,6-trans-dimethylmorpholine		chebi:50148		cas	91269-52-2;	;beilstein	6769025;	;formula	C20H33NO
chebi:113587				N-[(2R,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		C34H45N5O5	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)C(=O)NC5CCCCC5)[C@H](C)CO	603.753	InChI=1S/C34H45N5O5/c1-22-18-39(23(2)21-40)33(42)28-17-26(35-32(41)16-24-19-37(3)29-13-9-8-12-27(24)29)14-15-30(28)44-31(22)20-38(4)34(43)36-25-10-6-5-7-11-25/h8-9,12-15,17,19,22-23,25,31,40H,5-7,10-11,16,18,20-21H2,1-4H3,(H,35,41)(H,36,43)/t22-,23-,31+/m1/s1	ZSZRFUWYOKUGNE-PKIAKLFDSA-N				lincs	LSM-25019;	;formula	C34H45N5O5
chebi:115505				N-(2-phenyl-6-imidazo[1,2-a]pyridinyl)acetamide		C15H13N3O	CC(=O)NC1=CN2C=C(N=C2C=C1)C3=CC=CC=C3	InChI=1S/C15H13N3O/c1-11(19)16-13-7-8-15-17-14(10-18(15)9-13)12-5-3-2-4-6-12/h2-10H,1H3,(H,16,19)	TZNJVVXSMGKGMR-UHFFFAOYSA-N	251.284				lincs	LSM-26962;	;formula	C15H13N3O
chebi:968				2-(4-Chloro-3,5-dimethylphenoxy)-N-(2-phenyl-2H-benzotriazol-5-yl)-acetamide		SPTYBDFZJXCPIT-UHFFFAOYSA-N	C22H19ClN4O2	406.866	Cc1cc(OCC(=O)Nc2ccc3nn(nc3c2)-c2ccccc2)cc(C)c1Cl	InChI=1S/C22H19ClN4O2/c1-14-10-18(11-15(2)22(14)23)29-13-21(28)24-16-8-9-19-20(12-16)26-27(25-19)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,24,28)	2-(4-Chloro-3,5-dimethylphenoxy)-N-(2-phenyl-2H-benzotriazol-5-yl)-acetamide		chebi:13248		kegg	C11561;	;formula	C22H19ClN4O2
chebi:66327				23-hydroxytubocapsanolide A		(4beta,5beta,6beta,16alpha,17alpha)-4-hydroxy-17-{(1R)-1-[(2S,3S)-3-hydroxy-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-5,6:16,17-diepoxyandrost-2-en-1-one	C28H36O7	InChI=1S/C28H36O7/c1-12-13(2)24(32)33-23(22(12)31)14(3)27-21(34-27)11-17-15-10-20-28(35-20)19(30)7-6-18(29)26(28,5)16(15)8-9-25(17,27)4/h6-7,14-17,19-23,30-31H,8-11H2,1-5H3/t14-,15-,16+,17+,19+,20-,21-,22+,23+,25+,26+,27-,28-/m1/s1	5beta,6beta:16alpha,17alpha-diepoxy-4beta,23-dihydroxy-1-oxo-witha-2,24-dienolide	C[C@H]([C@@H]1OC(=O)C(C)=C(C)[C@@H]1O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]21C	ZTDAKBMARSMGBP-FVMAOMGMSA-N	484.58120		chebi:35681	chebi:32955	chebi:74716	chebi:18946	chebi:51689		reaxys	11130282;	;formula	C28H36O7;	;pmid	17417907
chebi:65722				20(R),22(xi),24(S)-dammar-25(26)-ene-3beta,6alpha,12beta,20,22,24-hexanol		(3beta,6alpha,12beta,24S)-dammar-25-ene-3,6,12,20,22,24-hexol	C30H52O6	YLRZIFDQYSWFML-ZOFAZQJHSA-N	[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])[C@@H](O)C[C@@]21C)[C@@](C)(O)C(O)C[C@H](O)C(C)=C	InChI=1S/C30H52O6/c1-16(2)18(31)14-23(35)30(8,36)17-9-12-28(6)24(17)19(32)13-21-27(5)11-10-22(34)26(3,4)25(27)20(33)15-29(21,28)7/h17-25,31-36H,1,9-15H2,2-8H3/t17-,18-,19+,20-,21+,22-,23?,24-,25-,27+,28+,29+,30+/m0/s1	508.73030		chebi:26878		pmid	18409045;	;formula	C30H52O6
chebi:52247				platinum(II) 5,10,15,20-tetrakis-(2,3,4,5,6-pentafluorophenyl)porphyrin		Platinum(II)-5,10,15,20-tetrakis-(2,3,4,5,6-pentafluorophenyl)-porphyrin	Fc1c(F)c(F)c(c(F)c1F)C1=C2C=CC3=[N]2[Pt]24n5c1ccc5C(c1c(F)c(F)c(F)c(F)c1F)=C1C=CC(C(c5c(F)c(F)c(F)c(F)c5F)=c5ccc(=C3c3c(F)c(F)c(F)c(F)c3F)n25)=[N]41	InChI=1S/C44H8F20N4.Pt/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-1-2-10(65-9)18(22-27(47)35(55)42(62)36(56)28(22)48)12-5-6-14(67-12)20(24-31(51)39(59)44(64)40(60)32(24)52)16-8-7-15(68-16)19(13-4-3-11(17)66-13)23-29(49)37(57)43(63)38(58)30(23)50;/h1-8H;/q-2;+2/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+;	1167.61300	PtTFPP	[5,10,15,20-tetrakis(pentafluorophenyl)porphyrinato-kappa(4)N(21),N(22),N(23),N(24)]platinum(II)	OXKPMKLTIJUTAM-HQJDZOCDSA-N	C44H8F20N4Pt				beilstein	11598927;	;formula	C44H8F20N4Pt
chebi:97409				N-[(2R,4aR,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide		InChI=1S/C26H32N4O6/c1-15-11-20(29-36-15)25(32)28-17-7-10-22-19(12-17)26(33)30(2)21-9-8-18(35-23(21)14-34-22)13-24(31)27-16-5-3-4-6-16/h7,10-12,16,18,21,23H,3-6,8-9,13-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,21-,23-/m1/s1	C26H32N4O6	OWLQYYZEQLHDAT-JMUQELJHSA-N	CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@@H](CC[C@@H](O4)CC(=O)NC5CCCC5)N(C3=O)C	496.556				lincs	LSM-8788;	;formula	C26H32N4O6
chebi:116914				3-(1,3-benzodioxol-5-yl)-N-[2-[(4-chlorophenyl)methylthio]ethyl]-2-propenamide		375.871	C19H18ClNO3S	C1OC2=C(O1)C=C(C=C2)C=CC(=O)NCCSCC3=CC=C(C=C3)Cl	XDTDXSUQULVSJL-UHFFFAOYSA-N	InChI=1S/C19H18ClNO3S/c20-16-5-1-15(2-6-16)12-25-10-9-21-19(22)8-4-14-3-7-17-18(11-14)24-13-23-17/h1-8,11H,9-10,12-13H2,(H,21,22)		chebi:23247		lincs	LSM-28365;	;formula	C19H18ClNO3S
chebi:36110		chebi:30914	chebi:26141		pipecolate		[O-]C(=O)C1CCCCN1	C6H10NO2	piperidine-2-carboxylate	InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1	HXEACLLIILLPRG-UHFFFAOYSA-M	128.14960		chebi:36109		formula	C6H10NO2	128.14960
chebi:69728				Euphorprolitherin B		InChI=1S/C40H50O15/c1-11-29(46)51-32-30-33(50-22(3)42)39-20-48-38(10,31(39)27(36(7,8)53-23(4)43)17-18-28(39)49-21(2)41)35(52-34(47)26-15-13-12-14-16-26)40(30,55-25(6)45)19-37(32,9)54-24(5)44/h12-18,27-28,30-33,35H,11,19-20H2,1-10H3/t27-,28+,30+,31-,32+,33+,35+,37+,38+,39+,40+/m0/s1	C40H50O15	770.81600	OLFJQGDCCPBPGR-QEIRTWJOSA-N	[H][C@]12[C@@H](OC(=O)CC)[C@@](C)(C[C@]1(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O		chebi:36054		pmid	21928782;	;formula	C40H50O15
chebi:94078				4,6-dihydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-benzofuranone		COC1=CC(=CC(=C1O)OC)C=C2C(=O)C3=C(C=C(C=C3O2)O)O	LOVMOOUQHWMIHZ-UHFFFAOYSA-N	InChI=1S/C17H14O7/c1-22-12-3-8(4-13(23-2)16(12)20)5-14-17(21)15-10(19)6-9(18)7-11(15)24-14/h3-7,18-20H,1-2H3	330.290	C17H14O7				lincs	LSM-4683;	;formula	C17H14O7
chebi:14469				isomethyleugenol		COc1ccc(C=CC)cc1OC	4-Propenylveratrole	Isoeugenyl methyl ether	Methylisoeugenol	Isohomogenol	NNWHUJCUHAELCL-UHFFFAOYSA-N	1,3,4-Isoeugenol methyl ether	C11H14O2	1,2-dimethoxy-4-(prop-1-en-1-yl)benzene	178.22766	Isoeugenol methyl ether	InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3	1-Veratryl-1-propene				cas	93-16-3;	;beilstein	880472;	;formula	C11H14O2
chebi:61688				cis-muurola-4(14),5-diene		RNDFUOKDULDZPR-MCIONIFRSA-N	204.35110	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13-,14+/m1/s1	(1R,4R,4aS)-4-methyl-7-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene	cis-muurola-4(14),5-diene	[H][C@@]12CCC(=C)C=C1[C@H](CC[C@H]2C)C(C)C	C15H24				metacyc	CPD-10708;	;reaxys	4664130;	;formula	C15H24;	;pmid	16083926
chebi:125103				(1S,5R)-3-[(2-methoxyphenyl)methyl]-7-(4-pyridin-4-ylphenyl)-3,6-diazabicyclo[3.1.1]heptane		InChI=1S/C24H25N3O/c1-28-23-5-3-2-4-20(23)14-27-15-21-24(22(16-27)26-21)19-8-6-17(7-9-19)18-10-12-25-13-11-18/h2-13,21-22,24,26H,14-16H2,1H3/t21-,22+,24?	371.476	COC1=CC=CC=C1CN2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=NC=C5	C24H25N3O	NPSYZFOGEPYHIL-RIKCKFAHSA-N				lincs	LSM-36565;	;formula	C24H25N3O
chebi:31489				dihydrocodeine phosphate		C18H23NO3.H3O4P	Dihydrocodeine phosphate				cas	24204-13-5;	;kegg	D01481;	;formula	C18H23NO3.H3O4P
chebi:111985				N-[(4R,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide		InChI=1S/C28H37FN4O5/c1-18-14-33(26(34)16-31(3)4)19(2)17-38-24-12-11-22(30-27(35)20-7-9-21(29)10-8-20)13-23(24)28(36)32(5)15-25(18)37-6/h7-13,18-19,25H,14-17H2,1-6H3,(H,30,35)/t18-,19-,25-/m1/s1	C28H37FN4O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	528.617	JWVSYBUNCRQTID-MPCDZSKCSA-N		chebi:24995		lincs	LSM-23398;	;formula	C28H37FN4O5
chebi:38973				(+)-folicanthine		(3aR,3a'R,8aS,8a'S)-1,1',8,8'-tetramethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole	UEOHDZULNTUKEK-ZJZGAYNASA-N	374.52196	[H][C@@]12N(C)CC[C@@]1(c1ccccc1N2C)[C@]12CCN(C)[C@@]1([H])N(C)c1ccccc21	C24H30N4	InChI=1S/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3/t21-,22-,23-,24-/m0/s1		chebi:38974		beilstein	583365;	;formula	C24H30N4
chebi:66310				rostratin A		(1S,4S,4aS,6aR,7aS,8S,11S,11aS,13aR,14aS)-1,4,8,11-tetrahydroxydodecahydro-1H,7H-6a,13a-epidithiopyrazino[1,2-a:4,5-a']diindole-6,13-dione	InChI=1S/C18H24N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h7-14,21-24H,1-6H2/t7-,8-,9+,10+,11+,12+,13+,14+,17-,18-/m1/s1	[H][C@]12C[C@@]34SS[C@]5(C[C@]6([H])[C@@H](O)CC[C@H](O)[C@@]6([H])N5C3=O)C(=O)N4[C@]1([H])[C@@H](O)CC[C@@H]2O	C18H24N2O6S2	428.52300	UJDXMQJEYGMBMN-FQPNBHNHSA-N		chebi:35681	chebi:35489	chebi:24995		chemspider	9468276;	;reaxys	10739225;	;formula	C18H24N2O6S2;	;pmid	15332857
chebi:62135				2-O-palmitoyl-3-O-[(2E,4S,6S,8S,10S)-2,4,6,8,10-pentamethylhexacos-2-enoyl]-2'-O-sulfo-alpha,alpha-trehalose		MACJVKSZPNGWQT-KLDSFJDCSA-N	CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)\\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC	1107.56000	InChI=1S/C59H110O16S/c1-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-43(3)37-44(4)38-45(5)39-46(6)40-47(7)57(66)73-54-52(64)49(42-61)71-59(74-58-55(75-76(67,68)69)53(65)51(63)48(41-60)70-58)56(54)72-50(62)36-34-32-30-28-26-23-21-19-17-15-13-11-9-2/h40,43-46,48-49,51-56,58-61,63-65H,8-39,41-42H2,1-7H3,(H,67,68,69)/b47-40+/t43-,44-,45-,46-,48+,49+,51+,52+,53-,54-,55+,56+,58+,59+/m0/s1	2-O-palmitoyl-3-O-[(2E,4S,6S,8S,10S)-2,4,6,8,10-pentamethylhexacos-2-enoyl]-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside	C59H110O16S		chebi:26829		pmid	19454700;	;formula	C59H110O16S
chebi:10003				ribostamycin sulfate		SF 733 antibioic sulfate	C17H34N4O10.(H2O4S)n	Landamycine	Vistamycin	ribostamycin A sulfate	Ribomycine				kegg	D02209;	;formula	C17H34N4O10.(H2O4S)n;	;cas	53797-35-6;	;drugbank	DB03615;	;reaxys	8820400;	;metacyc	CPD-14143
chebi:17820		chebi:11587	chebi:19619	chebi:1137	chebi:11458	chebi:11588		2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid		2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid	218.20540	[H]C(=CC(=O)c1ccccc1)C=C(O)C(O)=O	2-hydroxy-6-oxo-6-phenyl-2,4-hexadienoic acid	C12H10O4	2-Hydroxy-6-oxo-6-phenylhexa-2,4-dienoate	RDRDHXDYMGUCKE-UHFFFAOYSA-N	HDPA	HOPDA	InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)	2,6-Dioxo-6-phenylhexa-3-enoate		chebi:76224	chebi:35960	chebi:33823	chebi:79020	chebi:51689	chebi:49302		beilstein	2723676;	;cas	50480-67-6;	;kegg	C01273;	;formula	C12H10O4;	;um-bbd_compid	c0374
chebi:113198				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-morpholinyl)phenyl]-3-imidazo[1,2-a]pyrazinamine		C24H23N5O3	C1COCCN1C2=CC=C(C=C2)C3=C(N4C=CN=CC4=N3)NC5=CC6=C(C=C5)OCCO6	429.472	InChI=1S/C24H23N5O3/c1-4-19(28-9-11-30-12-10-28)5-2-17(1)23-24(29-8-7-25-16-22(29)27-23)26-18-3-6-20-21(15-18)32-14-13-31-20/h1-8,15-16,26H,9-14H2	BPTOHTYWLVJMPK-UHFFFAOYSA-N				lincs	LSM-24609;	;formula	C24H23N5O3
chebi:92914				1-(3,4-dichlorophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)thiourea		C1=CC(=C(C=C1NC(=S)NC2=NN=C(S2)C3=CC=NC=C3)Cl)Cl	InChI=1S/C14H9Cl2N5S2/c15-10-2-1-9(7-11(10)16)18-13(22)19-14-21-20-12(23-14)8-3-5-17-6-4-8/h1-7H,(H2,18,19,21,22)	C14H9Cl2N5S2	UWISMMMGEUUKRE-UHFFFAOYSA-N	382.293				lincs	LSM-3160;	;formula	C14H9Cl2N5S2
chebi:66879				4-oxo-4-(pyridin-3-yl)butanal		C9H9NO2	4-oxo-1-(3-pyridyl)-1-butanone	4-oxo-4-pyridin-3-yl-butyraldehyde	3-succinoylsemialdehyde-pyridine	InChI=1S/C9H9NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5-7H,2,4H2	4-(3-pyridyl)-4-oxobutyraldehyde	163.17330	4-(3-pyridyl)-4-oxobutanal	4-oxo-4-(3-pyridinebutanal)	4-oxo-4-(3-pyridyl)butanal	4-oxo-4-(pyridin-3-yl)butanal	CFONOJVUTZAMCB-UHFFFAOYSA-N	gamma-oxo-3-pyridinebutanal	O=CCCC(=O)c1cccnc1	gamma-Oxo-3-pyridinebutanal		chebi:76224	chebi:22939		kegg	C19567;	;formula	C9H9NO2;	;cas	76014-80-7;	;metacyc	CPD-14100;	;pmid	22267672	7471055	2519721;	;reaxys	907964
chebi:105717				N-(3,5-dichloro-2-pyridinyl)-2-[(1-phenyl-2-benzimidazolyl)thio]acetamide		C20H14Cl2N4OS	InChI=1S/C20H14Cl2N4OS/c21-13-10-15(22)19(23-11-13)25-18(27)12-28-20-24-16-8-4-5-9-17(16)26(20)14-6-2-1-3-7-14/h1-11H,12H2,(H,23,25,27)	YIJPEFNZZMASKU-UHFFFAOYSA-N	C1=CC=C(C=C1)N2C3=CC=CC=C3N=C2SCC(=O)NC4=C(C=C(C=N4)Cl)Cl	429.324				lincs	LSM-17079;	;formula	C20H14Cl2N4OS
chebi:66333				oxygenated xanthohumol		402.43760	InChI=1S/C22H26O7/c1-22(2,29-4)19(26)11-15-17(25)12-18(28-3)20(21(15)27)16(24)10-7-13-5-8-14(23)9-6-13/h5-10,12,19,23,25-27H,11H2,1-4H3/b10-7+	rac-1-[2,4-dihydroxy-3-(2-hydroxy-3-methoxy-3-methylbutyl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)propenone	C22H26O7	(2E)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methoxy-3-methylbutyl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one	COc1cc(O)c(CC(O)C(C)(C)OC)c(O)c1C(=O)\\C=C\\c1ccc(O)cc1	YXGBQKBRCDLZMP-JXMROGBWSA-N		chebi:23086	chebi:35618	chebi:35681		reaxys	10206441;	;formula	C22H26O7;	;pmid	15679315
chebi:89044				(-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane		7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane	C=C1CC2CCC1C2(C)C	InChI=1S/C10H16/c1-7-6-8-4-5-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3	XCPQUQHBVVXMRQ-UHFFFAOYSA-N	136.234	C10H16				cas	7378-37-2;	;hmdb	HMDB35625;	;pmid	24421258;	;formula	C10H16
chebi:66242				TMC-86A		JVPIPRZCKOLWKU-BGMSHATGSA-N	CCCC(=O)N[C@@H](CO)C(=O)NC(CC(C)=C)C(=O)C1(CO)CO1	342.38740	InChI=1S/C16H26N2O6/c1-4-5-13(21)17-12(7-19)15(23)18-11(6-10(2)3)14(22)16(8-20)9-24-16/h11-12,19-20H,2,4-9H2,1,3H3,(H,17,21)(H,18,23)/t11?,12-,16?/m0/s1	N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-3-methylbutanamide	C16H26N2O6		chebi:15734	chebi:35681	chebi:32955	chebi:17087	chebi:29347		pmid	10695669	10724010;	;formula	C16H26N2O6;	;reaxys	8510499
chebi:17363		chebi:4243	chebi:13018	chebi:21088	chebi:40192		D-ribulose 5-phosphate		D-Ribulose 5-phosphate	FNZLKVNUWIIPSJ-UHNVWZDZSA-N	InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1	D-erythro-pent-2-ulose 5-(dihydrogen phosphate)	5-O-phosphono-D-ribulose	230.10980	C5H11O8P	OCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O		chebi:37455		wikipedia	Ribulose_5-phosphate;	;pdbechem	5RP;	;kegg	C00199;	;hmdb	HMDB00618;	;formula	C5H11O8P;	;cas	551-85-9	4151-19-3;	;drugbank	DB04034;	;metacyc	RIBULOSE-5P;	;pmid	21253719
chebi:112844				2-cyano-3-[7-methyl-2-(1-piperidinyl)-3-quinolinyl]-2-propenamide		CC1=CC2=NC(=C(C=C2C=C1)C=C(C#N)C(=O)N)N3CCCCC3	C19H20N4O	InChI=1S/C19H20N4O/c1-13-5-6-14-10-15(11-16(12-20)18(21)24)19(22-17(14)9-13)23-7-3-2-4-8-23/h5-6,9-11H,2-4,7-8H2,1H3,(H2,21,24)	320.389	AAISUDVSXFOHOW-UHFFFAOYSA-N				lincs	LSM-24254;	;formula	C19H20N4O
chebi:113860				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		NJKSMJYTSLFNSQ-BKZGZDJESA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	C34H43N5O6	617.736	InChI=1S/C34H43N5O6/c1-23-20-39(24(2)22-40)33(42)28-19-26(35-32(41)13-14-38-15-17-44-18-16-38)11-12-30(28)45-31(23)21-37(3)34(43)36-29-10-6-8-25-7-4-5-9-27(25)29/h4-12,19,23-24,31,40H,13-18,20-22H2,1-3H3,(H,35,41)(H,36,43)/t23-,24+,31+/m0/s1				lincs	LSM-25292;	;formula	C34H43N5O6
chebi:47744				(6R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-6-(morpholin-4-ylcarbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one		4-[[4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINYL]CARBONYL]MORPHOLINE	InChI=1S/C30H34ClN5O5S/c31-25-3-1-24-18-27(4-2-23(24)17-25)42(39,40)35-20-28(30(38)34-13-15-41-16-14-34)36(29(37)21-35)19-22-7-11-33(12-8-22)26-5-9-32-10-6-26/h1-6,9-10,17-18,22,28H,7-8,11-16,19-21H2/t28-/m1/s1	CJERKHNRUGRCIY-MUUNZHRXSA-N	612.14036	C30H34ClN5O5S	[H]c1nc([H])c([H])c(c1[H])N1C([H])([H])C([H])([H])C([H])(C([H])([H])N2C(=O)C([H])([H])N(C([H])([H])[C@]2([H])C(=O)N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])S(=O)(=O)c2c([H])c([H])c3c([H])c(Cl)c([H])c([H])c3c2[H])C([H])([H])C1([H])[H]	(6R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-6-(morpholin-4-ylcarbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one		chebi:46918		pdbechem	XMC;	;formula	C30H34ClN5O5S
chebi:61669				2-methylbutyronitrile		alpha-Methylbutyronitrile	sec-butyl cyanide	C5H9N	CCC(C)C#N	83.13170	2-methylbutanenitrile	2-methylbutyronitrile	2-Methylbutanone cyanohydrin	s-butyl cyanide	InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3	RCEJCSULJQNRQQ-UHFFFAOYSA-N	2-Cyanobutane		chebi:80291		cas	18936-17-9;	;reaxys	1719847;	;formula	C5H9N
chebi:9714				Trifolirhizin		InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1	446.405	C22H22O10	OC[C@H]1O[C@@H](Oc2ccc3[C@@H]4Oc5cc6OCOc6cc5[C@@H]4COc3c2)[C@H](O)[C@@H](O)[C@@H]1O	Trifolirhizin	(-)-Maackiain 3-O-glucoside	VGSYCWGXBYZLLE-QEEQPWONSA-N		chebi:26377		cas	6807-83-6;	;kegg	C10538;	;knapsack	C00010186;	;formula	C22H22O10
chebi:98435				LSM-9814		InChI=1S/C34H39N3O5/c1-22-17-37(23(2)20-38)33(39)32-31(28-14-7-8-15-29(28)36(32)4)27-13-6-5-11-26(27)21-42-30(22)19-35(3)18-24-10-9-12-25(16-24)34(40)41/h5-16,22-23,30,38H,17-21H2,1-4H3,(H,40,41)/t22-,23+,30+/m1/s1	C34H39N3O5	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)C5=CC=CC=C5N2C)[C@@H](C)CO	569.692	LTECXWQWCPQLLD-HFZPWKHCSA-N		chebi:46867		lincs	LSM-9814;	;formula	C34H39N3O5
chebi:48416				olmesartan		olmesartan	4-(1-hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid	CCCc1nc(c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)C(C)(C)O	446.50188	InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)	4-(1-hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylic acid	4-(hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid	VTRAEEWXHOVJFV-UHFFFAOYSA-N	C24H26N6O3				wikipedia	Olmesartan;	;cas	144689-24-7;	;lincs	LSM-5893;	;formula	C24H26N6O3;	;beilstein	7502669;	;drugbank	DB00275
chebi:97071				N-[(2S,3S,6R)-6-[2-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide		C21H27FN4O5	InChI=1S/C21H27FN4O5/c1-12-19(13(2)31-26-12)25-21(29)23-10-9-16-7-8-17(18(11-27)30-16)24-20(28)14-3-5-15(22)6-4-14/h3-6,16-18,27H,7-11H2,1-2H3,(H,24,28)(H2,23,25,29)/t16-,17+,18-/m1/s1	434.462	CC1=C(C(=NO1)C)NC(=O)NCC[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=CC=C(C=C3)F	VZLRHERICGIZBB-FGTMMUONSA-N				lincs	LSM-8450;	;formula	C21H27FN4O5
chebi:38287				5,6-dimethylpyrimidine-2,4-diamine		138.17056	InChI=1S/C6H10N4/c1-3-4(2)9-6(8)10-5(3)7/h1-2H3,(H4,7,8,9,10)	Cc1nc(N)nc(N)c1C	5,6-dimethylpyrimidine-2,4-diamine	C6H10N4	YKPZOMSDVTWDSE-UHFFFAOYSA-N				beilstein	126866;	;formula	C6H10N4
chebi:71457				actinidic acid		FFMVHFPLIIYYNC-QXIFDOFRSA-N	(2alpha,3beta)-2,3,23-trihydroxyursa-12,20(30)-dien-28-oic acid	[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)C(=C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)[C@@]2(C)CO	C30H46O5	InChI=1S/C30H46O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,18,20-24,31-33H,1,8-16H2,2-6H3,(H,34,35)/t18-,20+,21+,22+,23-,24-,26-,27-,28+,29+,30-/m0/s1	486.68320		chebi:35868		hmdb	HMDB37963;	;reaxys	8886569;	;formula	C30H46O5;	;pmid	11302196
chebi:120249				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]-4-pyridinecarboxamide		COCC1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=CC=NC=C3	InChI=1S/C18H25N5O4/c1-26-12-14-10-23(22-21-14)9-6-15-2-3-16(17(11-24)27-15)20-18(25)13-4-7-19-8-5-13/h4-5,7-8,10,15-17,24H,2-3,6,9,11-12H2,1H3,(H,20,25)/t15-,16-,17+/m0/s1	C18H25N5O4	FBXATGIHHFZDOF-YESZJQIVSA-N	375.423				lincs	LSM-31692;	;formula	C18H25N5O4
chebi:66733				Periglaucine C		C20H21NO7	[H][C@@]12C[C@]34N(C)C(=O)C[C@]3(CC(=O)[C@@H](OC)[C@]4(OC)O1)c1cc3OCOc3cc21	(7alpha,8beta,10beta)-8,10-epoxy-7,8-dimethoxy-2,3-[methylenebis(oxy)]-17-methyl-6,16-dioxohasubanan	JCBUXRPOTHJGDK-VRCPBSEVSA-N	InChI=1S/C20H21NO7/c1-21-16(23)8-18-6-12(22)17(24-2)20(25-3)19(18,21)7-15(28-20)10-4-13-14(5-11(10)18)27-9-26-13/h4-5,15,17H,6-9H2,1-3H3/t15-,17+,18+,19-,20-/m0/s1	387.38320				pmid	18396905;	;formula	C20H21NO7
chebi:90055				N-Ribosylhistidine		C11H17N3O6	InChI=1S/C11H17N3O6/c12-6(11(18)19)1-5-2-14(4-13-5)10-9(17)8(16)7(3-15)20-10/h2,4,6-10,15-17H,1,3,12H2,(H,18,19)/t6-,7+,8+,9+,10+/m0/s1	287.270	His-R	[C@H]1([C@@H]([C@H](O[C@H]1N2C=NC(=C2)C[C@@H](C(O)=O)N)CO)O)O	TTYCFBAOLXCFAB-VAPHQMJDSA-N	(2S)-2-amino-3-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazol-4-yl}propanoic acid	N(Tau)-ribosylhistidine		chebi:35258		cas	98379-91-0;	;hmdb	HMDB02089;	;pmid	2992472	4030756;	;formula	C11H17N3O6
chebi:132986				sapitinib		sapitinibum	C23H25ClFN5O3	sapitinib	473.929	AZD8931	2-[4-({4-[(3-chloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}oxy)piperidin-1-yl]-N-methylacetamide	DFJSJLGUIXFDJP-UHFFFAOYSA-N	InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)	2-(4-{[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy}piperidin-1-yl)-N-methylacetamide	O(C1=CC=2C(=NC=NC2NC3=C(C(=CC=C3)Cl)F)C=C1OC)C4CCN(CC(=O)NC)CC4	AZD-8931		chebi:35618		cas	848942-61-0;	;pmid	24886365	25149507	24900741	25007130	20145185	24875132	24554387	26095475;	;formula	C23H25ClFN5O3;	;reaxys	12223131
chebi:105289				1-(4-chlorophenyl)-5-[1-[(2-methylpropan-2-yl)oxy-oxomethyl]-4-piperidinyl]-4-pyrazolecarboxylic acid		InChI=1S/C20H24ClN3O4/c1-20(2,3)28-19(27)23-10-8-13(9-11-23)17-16(18(25)26)12-22-24(17)15-6-4-14(21)5-7-15/h4-7,12-13H,8-11H2,1-3H3,(H,25,26)	C20H24ClN3O4	CC(C)(C)OC(=O)N1CCC(CC1)C2=C(C=NN2C3=CC=C(C=C3)Cl)C(=O)O	405.876	LJCLZGWBEQIEML-UHFFFAOYSA-N				lincs	LSM-16652;	;formula	C20H24ClN3O4
chebi:78554				2-methyl-3-hydroxybutyrate		3-hydroxy-2-methylbutyrate	VEXDRERIMPLZLU-UHFFFAOYSA-M	2-methyl-3-hydroxybutanoate	117.12370	C5H9O3	3-hydroxy-2-methylbutanoate	CC(O)C(C)C([O-])=O	InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1		chebi:59835		formula	C5H9O3
chebi:86197				1-hexadecanoyl-2-[(15Z)-tetracosenoyl]-sn-glycero-3-phosphocholine		InChI=1S/C48H94NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h20-21,46H,6-19,22-45H2,1-5H3/b21-20-/t46-/m1/s1	Phosphatidylcholine(16:0/24:1n9)	PC(16:0/24:1w9)	1-Palmitoyl-2-nervonoyl-sn-glycero-3-phosphocholine	XUCOLWONUSFHRC-QFQSVWFISA-N	PC(16:0/24:1(15Z))	GPCho(16:0/24:1n9)	Phosphatidylcholine(16:0/24:1w9)	(2R)-3-(hexadecanoyloxy)-2-{[(15Z)-tetracos-15-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	GPCho(16:0/24:1w9)	844.23560	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC	PC(16:0/24:1n9)	C48H94NO8P		chebi:66865		hmdb	HMDB07993;	;formula	C48H94NO8P;	;lipid_maps_instance	LMGP01010659
chebi:29036		chebi:49550	chebi:23380	chebi:20882		copper(2+)		63.54600	copper(II) cation	JPVYNHNXODAKFH-UHFFFAOYSA-N	copper(2+) ion	Cu(2+)	InChI=1S/Cu/q+2	Cu2+	Cu	copper(2+)	Cu(II)	[Cu++]	cupric ion	COPPER (II) ION	copper, ion (Cu2+)		chebi:23378		pdbechem	CU;	;formula	Cu;	;gmelin	6855;	;cas	15158-11-9;	;reaxys	3587177;	;pmid	24168430	23900424
chebi:92147				3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one		InChI=1S/C12H9N3O/c16-12-10(5-8-6-13-7-14-8)9-3-1-2-4-11(9)15-12/h1-7H,(H,13,14)(H,15,16)	211.220	C1=CC=C2C(=C1)C(=CC3=CN=CN3)C(=O)N2	VEEGZPWAAPPXRB-UHFFFAOYSA-N	C12H9N3O				lincs	LSM-2166;	;formula	C12H9N3O
chebi:95827				(2S)-2-[(4S,5R)-8-(3-methoxyprop-1-ynyl)-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		487.614	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@H]1CN(C)CC3=CC=CC=N3)[C@@H](C)CO	XQGYHBQFJUCHTM-SKPFHBQLSA-N	InChI=1S/C25H33N3O5S/c1-19-15-28(20(2)18-29)34(30,31)25-11-10-21(8-7-13-32-4)14-23(25)33-24(19)17-27(3)16-22-9-5-6-12-26-22/h5-6,9-12,14,19-20,24,29H,13,15-18H2,1-4H3/t19-,20-,24-/m0/s1	C25H33N3O5S				lincs	LSM-7206;	;formula	C25H33N3O5S
chebi:109336				4-amino-N-(1-phenylethyl)benzamide		LRMURALCBANCSV-UHFFFAOYSA-N	240.301	C15H16N2O	InChI=1S/C15H16N2O/c1-11(12-5-3-2-4-6-12)17-15(18)13-7-9-14(16)10-8-13/h2-11H,16H2,1H3,(H,17,18)	CC(C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)N		chebi:22702		lincs	LSM-20734;	;formula	C15H16N2O
chebi:120319				1-[(2S,3S,6R)-6-[2-[4-(4-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propan-2-ylurea		C20H28FN5O3	405.467	CC(C)NC(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CCN2C=C(N=N2)C3=CC=C(C=C3)F	InChI=1S/C20H28FN5O3/c1-13(2)22-20(28)23-17-8-7-16(29-19(17)12-27)9-10-26-11-18(24-25-26)14-3-5-15(21)6-4-14/h3-6,11,13,16-17,19,27H,7-10,12H2,1-2H3,(H2,22,23,28)/t16-,17+,19-/m1/s1	IVGXTVZUVQFGHY-ZIFCJYIRSA-N				lincs	LSM-31762;	;formula	C20H28FN5O3
chebi:72310				globostellatic acid D		InChI=1S/C31H46O6/c1-19(12-13-25(37-8)28(3,4)36)10-9-11-20(2)26-21(32)18-23-29(5)17-15-24(33)31(7,27(34)35)22(29)14-16-30(23,26)6/h9-13,22-25,33,36H,14-18H2,1-8H3,(H,34,35)/b11-9+,13-12+,19-10+,26-20+/t22-,23+,24-,25?,29+,30+,31-/m1/s1	C31H46O6	SZHMATBACCQYNZ-LMRICTRBSA-N	(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-hydroxy-3-[(3E,5E,7E)-10-hydroxy-9-methoxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid	514.69330	[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\\C3=C(C)/C=C/C=C(C)/C=C/C(OC)C(C)(C)O)[C@@]1(C)CC[C@@H](O)[C@]2(C)C(O)=O		chebi:25698	chebi:51689	chebi:35871		reaxys	15812092;	;formula	C31H46O6
chebi:79669				17beta-Hydroxy-4-oxa-5alpha-estr-1-en-3-one acetate		HLTJNNHJVDFQJM-XENJLOSESA-N	InChI=1S/C19H26O4/c1-11(20)22-17-7-5-15-13-3-6-16-14(4-8-18(21)23-16)12(13)9-10-19(15,17)2/h4,8,12-17H,3,5-7,9-10H2,1-2H3/t12-,13+,14+,15-,16+,17-,19-/m0/s1	C19H26O4	318.40730	CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4OC(=O)C=C[C@@H]4[C@H]3CC[C@]12C		chebi:35789		kegg	C15151;	;formula	C19H26O4
chebi:59787				thioacrolein		[H]C(=C)C([H])=S	C3H4S	thioacrylaldehyde	GPRPXLGCWOJFQZ-UHFFFAOYSA-N	72.12900	prop-2-enethial	InChI=1S/C3H4S/c1-2-3-4/h2-3H,1H2				cas	53439-64-8;	;beilstein	1731592;	;formula	C3H4S
chebi:112398				N-(5-chloro-2-pyridinyl)-2-[[1-(2-methoxyethyl)-2-benzimidazolyl]thio]acetamide		C17H17ClN4O2S	InChI=1S/C17H17ClN4O2S/c1-24-9-8-22-14-5-3-2-4-13(14)20-17(22)25-11-16(23)21-15-7-6-12(18)10-19-15/h2-7,10H,8-9,11H2,1H3,(H,19,21,23)	COCCN1C2=CC=CC=C2N=C1SCC(=O)NC3=NC=C(C=C3)Cl	376.862	KWPKXCGWULQECF-UHFFFAOYSA-N				lincs	LSM-23810;	;formula	C17H17ClN4O2S
chebi:81369				Isosinomenine		OWDQPILTDJLGCN-QHRIQVFBSA-N	C19H23NO4	329.39020	COC1=C[C@@]23CCN(C)[C@@H](Cc4ccc(OC)c(O)c24)[C@H]3CC1=O	InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,10,12-13,22H,6-9H2,1-3H3/t12-,13+,19-/m1/s1				kegg	C17899;	;formula	C19H23NO4
chebi:100711				LSM-12085		ZXKFKEACMTVYCV-LPUCVJQBSA-N	583.718	C35H41N3O5	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H](C4=CC=CC=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C35H41N3O5/c1-23-19-38(24(2)21-39)34(40)32-31(28-17-11-12-18-29(28)37(32)4)27-16-10-9-15-26(27)22-43-30(23)20-36(3)35(41)33(42-5)25-13-7-6-8-14-25/h6-18,23-24,30,33,39H,19-22H2,1-5H3/t23-,24+,30+,33+/m1/s1		chebi:46867		lincs	LSM-12085;	;formula	C35H41N3O5
chebi:71656				versicolorone tetracyclic form		368.33680	C20H16O7	InChI=1S/C20H16O7/c1-8(21)2-3-9-7-27-14-6-12-17(19(25)15(9)14)20(26)16-11(18(12)24)4-10(22)5-13(16)23/h4-6,9,22-23,25H,2-3,7H2,1H3	CC(=O)CCC1COc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12	XDLBESHDJXFECS-UHFFFAOYSA-N	versicolorone	versicolorone tetracyclic form	4,6,8-trihydroxy-3-(3-oxobutyl)-2,3-dihydroanthra[2,3-b]furan-5,10-dione		chebi:71654	chebi:25830		cas	84062-31-7;	;reaxys	5152728;	;formula	C20H16O7;	;pmid	15933021	19211038	12513978
chebi:110808				2-[[(5R,6R,9S)-14-acetamido-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]methyl]benzoic acid		WQHRELCCFAZVAH-UZEJHQAJSA-N	497.584	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3C(=O)O	C27H35N3O6	InChI=1S/C27H35N3O6/c1-17-13-30(14-20-8-6-7-9-22(20)27(33)34)18(2)16-36-24-12-21(28-19(3)31)10-11-23(24)26(32)29(4)15-25(17)35-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)(H,33,34)/t17-,18+,25+/m1/s1		chebi:24995		lincs	LSM-22252;	;formula	C27H35N3O6
chebi:73394				Ala-Ser		C6H12N2O4	176.17050	IPWKGIFRRBGCJO-IMJSIDKUSA-N	A-S	L-alanyl-L-serine	C[C@H](N)C(=O)N[C@@H](CO)C(O)=O	InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m0/s1	Alanylserine	AS	L-Ala-L-Ser		chebi:46761		hmdb	HMDB28696;	;reaxys	1726192;	;formula	C6H12N2O4
chebi:9205				Sorgolactone		InChI=1S/C18H20O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,12,14,16H,3-5,7H2,1-2H3/b13-8+/t9-,12+,14+,16-/m0/s1	C[C@H]1CCCC2=C1[C@H]1OC(=O)\\C(=C\\O[C@@H]3OC(=O)C(C)=C3)[C@H]1C2	C18H20O5	316.349	Sorgolactone	KHSREFIWULNDAB-YCUBLIQYSA-N		chebi:68487		cas	141262-39-7;	;kegg	C09186;	;knapsack	C00003483;	;formula	C18H20O5
chebi:34219				2,3,4,5,6-pentachlorobiphenyl		Clc1c(Cl)c(Cl)c(-c2ccccc2)c(Cl)c1Cl	2,3,4,5,6-pentachloro-1,1'-biphenyl	GGMPTLAAIUQMIE-UHFFFAOYSA-N	InChI=1S/C12H5Cl5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H	1,1'-Biphenyl, 2,3,4,5,6-pentachloro-	2,3,4,5,6-Pentachlorobiphenyl	C12H5Cl5	PCB 116	326.43160		chebi:36721		cas	18259-05-7;	;beilstein	2056539;	;kegg	C14366;	;formula	C12H5Cl5
chebi:41484				(2R)-5-methylene-2-\{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl\}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid		C14H14N2O4S2	FYGLCWWPHIWVKN-ZWNOBZJWSA-N	InChI=1S/C14H14N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13H,1,5,7H2,(H,15,18)(H,19,20)/t10-,13-/m1/s1	(2R)-5-methylidene-2-{(1R)-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid	338.40404	[H]OC(=O)C1=N[C@]([H])(SC([H])([H])C1=C([H])[H])[C@]([H])(N([H])C(=O)C([H])([H])c1sc([H])c([H])c1[H])C([H])=O	5-METHYLENE-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL]-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID		chebi:46978		pdbechem	CEO;	;formula	C14H14N2O4S2
chebi:124417				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		ADGXMFNBEDKQBJ-IPVFLDMMSA-N	C28H43N5O5S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	InChI=1S/C28H43N5O5S/c1-20-14-33(21(2)18-34)28(35)13-23-12-24(30-39(36,37)27-17-32(4)19-29-27)10-11-25(23)38-26(20)16-31(3)15-22-8-6-5-7-9-22/h10-12,17,19-22,26,30,34H,5-9,13-16,18H2,1-4H3/t20-,21-,26-/m1/s1	561.739		chebi:35358		lincs	LSM-35859;	;formula	C28H43N5O5S
chebi:129924				LSM-41475		440.495	C26H24N4O3	C1[C@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)C3=NC=CN=C3)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	InChI=1S/C26H24N4O3/c31-17-23-25(20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18)22-15-29(16-24(32)30(22)23)26(33)21-14-27-12-13-28-21/h1-14,22-23,25,31H,15-17H2/t22-,23-,25+/m0/s1	GBNDAOCBOQNOMP-SONWIMMPSA-N				lincs	LSM-41475;	;formula	C26H24N4O3
chebi:129419				(6S,7S,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		LURUAEVVSCDZBN-CUYJMHBOSA-N	C26H25N3O3	CC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=NC=C5	427.496	InChI=1S/C26H25N3O3/c1-17-4-2-3-5-21(17)18-6-8-19(9-7-18)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)20-10-12-27-13-11-20/h2-13,22-23,25,30H,14-16H2,1H3/t22-,23+,25+/m1/s1				lincs	LSM-40970;	;formula	C26H25N3O3
chebi:31608				Ferrous gluconate		Ferrous gluconate	2C6H11O7.2H2O.Fe				cas	299-29-6;	;kegg	D02394;	;formula	2C6H11O7.2H2O.Fe
chebi:100120				LSM-11499		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)CC(F)(F)F)C4=CC=CC=C4N2C)[C@@H](C)CO	581.649	InChI=1S/C28H34F3N3O5S/c1-18-13-34(19(2)15-35)27(36)26-25(22-11-7-8-12-23(22)33(26)4)21-10-6-5-9-20(21)16-39-24(18)14-32(3)40(37,38)17-28(29,30)31/h5-12,18-19,24,35H,13-17H2,1-4H3/t18-,19+,24-/m1/s1	C28H34F3N3O5S	BZAPUCLBFKATKI-YDIMBITNSA-N		chebi:46867		lincs	LSM-11499;	;formula	C28H34F3N3O5S
chebi:99916				LSM-11295		InChI=1S/C33H37FN4O4/c1-21-17-38(22(2)19-39)32(40)31-30(27-11-7-8-12-28(27)37(31)4)26-10-6-5-9-23(26)20-42-29(21)18-36(3)33(41)35-25-15-13-24(34)14-16-25/h5-16,21-22,29,39H,17-20H2,1-4H3,(H,35,41)/t21-,22-,29-/m1/s1	C33H37FN4O4	HIWUQZOVKTUVHW-IEOSBIPESA-N	572.671	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:46867		lincs	LSM-11295;	;formula	C33H37FN4O4
chebi:19644				2-hydroxylamino-4,6-dinitrotoluene		4,6-dinitro-2-hydroxylaminotoluene	Cc1c(NO)cc(cc1[N+]([O-])=O)[N+]([O-])=O	N-hydroxy-2-methyl-3,5-dinitroaniline	213.14760	InChI=1S/C7H7N3O5/c1-4-6(8-11)2-5(9(12)13)3-7(4)10(14)15/h2-3,8,11H,1H3	C7H7N3O5	KONVLHWTMAMGAA-UHFFFAOYSA-N				cas	59283-76-0;	;kegg	C16393;	;reaxys	3060112;	;formula	C7H7N3O5;	;metacyc	CPD-10447
chebi:99514				2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC5=C(C=C4)OCO5	XORJDKZTELKQNH-IGSZLMQBSA-N	C24H28N2O6	440.490	InChI=1S/C24H28N2O6/c1-26(2)15-4-6-19-17(8-15)18-9-16(31-22(12-27)24(18)32-19)10-23(28)25-11-14-3-5-20-21(7-14)30-13-29-20/h3-8,16,18,22,24,27H,9-13H2,1-2H3,(H,25,28)/t16-,18-,22+,24+/m0/s1				lincs	LSM-10893;	;formula	C24H28N2O6
chebi:85531				trans-4-coumaroyl-CoA		InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/b8-5+/t19-,23-,24-,25+,29-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C30H42N7O18P3S	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\c1ccc(O)cc1	(E)-4-coumaroyl-coenzyme A	(E)-4-coumaroyl-CoA	913.67700	DMZOKBALNZWDKI-MATMFAIHSA-N	trans-4-coumaroyl-coenzyme A		chebi:15499		cas	119785-99-8;	;reaxys	6047295;	;formula	C30H42N7O18P3S
chebi:121422				5-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-triazolecarboxamide		COC1=C(C=C(C=C1)CCNC(=O)C2=C(N(N=N2)C3=CC4=C(C=C3)OCCO4)N)OC	425.439	C21H23N5O5	InChI=1S/C21H23N5O5/c1-28-15-5-3-13(11-17(15)29-2)7-8-23-21(27)19-20(22)26(25-24-19)14-4-6-16-18(12-14)31-10-9-30-16/h3-6,11-12H,7-10,22H2,1-2H3,(H,23,27)	GFTDUGFNPKHYDV-UHFFFAOYSA-N		chebi:51681		lincs	LSM-32865;	;formula	C21H23N5O5
chebi:72896				cardiolipin 72:4(2-)		C81H148O17P2	CL 72:4		chebi:62237		pmid	18373617	18454555	16449763	18703489;	;formula	C81H148O17P2
chebi:34385				4-aminopyridine		94.11462	NUKYPUAOHBNCPY-UHFFFAOYSA-N	Avitrol	C5H6N2	pyridin-4-amine	4-Aminopyridine	Dalfampridine	4-AP	fampridine	N07XX07	InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)	fampridinum	p-Aminopyridine	4-Pyridylamine	gamma-Aminopyridine	Ampyra	4-Pyridinamine	Nc1ccncc1	fampridina				wikipedia	Dalfampridine;	;pdbechem	4AP;	;kegg	D04127	C13728;	;formula	C5H6N2;	;cas	504-24-5;	;pmid	22073939	15678081	22936332	20112006	20473651	22135060	8569870	19542906	12860480	20044444	23146002	7507992	16417531	12853442	16088375	8599505	11049865	21573085	12525889	19966074	21694807	14585815	19915712	17014896	16806301	8208758	20967295	16567254	22000073	15052305	22497693	17629412	22703551	15202573	8813586	19818752	17071731	19443164	12509600	19302905	18394011	14970964	9178370	23077091;	;reaxys	105782
chebi:107999				N-[1-(4-bromophenyl)ethyl]cyclobutanecarboxamide		282.176	C13H16BrNO	CC(C1=CC=C(C=C1)Br)NC(=O)C2CCC2	ZKVJJEODNIPOPE-UHFFFAOYSA-N	InChI=1S/C13H16BrNO/c1-9(10-5-7-12(14)8-6-10)15-13(16)11-3-2-4-11/h5-9,11H,2-4H2,1H3,(H,15,16)				lincs	LSM-19376;	;formula	C13H16BrNO
chebi:106789				4-(dimethylamino)-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C29H50N4O7S/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-28(35)12-10-15-31(4)5)13-14-26(25)40-23(3)11-8-9-16-39-27(21)19-32(6)41(7,37)38/h13-14,17,21-23,27,34H,8-12,15-16,18-20H2,1-7H3,(H,30,35)/t21-,22+,23+,27-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	C29H50N4O7S	XJLXIOLTLBOFKC-GRSOWLQASA-N	598.797		chebi:24995		lincs	LSM-18144;	;formula	C29H50N4O7S
chebi:127484				1-[(2R,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea		666.686	VBIHEYQLZSGFAG-HNPLUWAHSA-N	C31H34F4N4O6S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	InChI=1S/C31H34F4N4O6S/c1-19-16-39(20(2)18-40)29(41)15-21-14-25(37-30(42)36-24-8-4-22(5-9-24)31(33,34)35)10-13-27(21)45-28(19)17-38(3)46(43,44)26-11-6-23(32)7-12-26/h4-14,19-20,28,40H,15-18H2,1-3H3,(H2,36,37,42)/t19-,20+,28+/m1/s1		chebi:35358		lincs	LSM-39042;	;formula	C31H34F4N4O6S
chebi:123552				N-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide		350.385	CCC(=O)N[C@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NCC2=CC=CC=C2F	InChI=1S/C18H23FN2O4/c1-2-17(23)21-15-8-7-13(25-16(15)11-22)9-18(24)20-10-12-5-3-4-6-14(12)19/h3-8,13,15-16,22H,2,9-11H2,1H3,(H,20,24)(H,21,23)/t13-,15+,16-/m1/s1	C18H23FN2O4	DLMKWWGZUXJMAT-VNQPRFMTSA-N				lincs	LSM-34994;	;formula	C18H23FN2O4
chebi:34952				Ro 19-4603		CN1Cc2c(ncn2-c2ccsc2C1=O)C(=O)OC(C)(C)C	Ro 19-4603	RO19-4603	319.380	C15H17N3O3S	InChI=1S/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3	ZIGMMUKDYCABPW-UHFFFAOYSA-N				lincs	LSM-3815;	;kegg	C13716;	;formula	C15H17N3O3S
chebi:122581				2-[[(4R,7R,8S)-14-[[cyclopropyl(oxo)methyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4C(=O)O	523.622	InChI=1S/C29H37N3O6/c1-18-14-32(15-21-7-5-6-8-23(21)29(35)36)19(2)17-38-25-12-11-22(30-27(33)20-9-10-20)13-24(25)28(34)31(3)16-26(18)37-4/h5-8,11-13,18-20,26H,9-10,14-17H2,1-4H3,(H,30,33)(H,35,36)/t18-,19-,26-/m1/s1	SNXFSFUYNCNHBP-LJKQEARRSA-N	C29H37N3O6		chebi:24995		lincs	LSM-34024;	;formula	C29H37N3O6
chebi:33265				triatomic oxygen		O3				formula	O3
chebi:29808				nitridooxidocarbon(.)		InChI=1S/CNO/c2-1-3	NCO radical	isocyanato radical	HKKDKUMUWRTAIA-UHFFFAOYSA-N	CNO	42.01684	OCN(.)	[O]C#N	nitridooxidocarbon(.)	cyanato				beilstein	1698449	1901015;	;cas	22400-26-6;	;gmelin	826;	;formula	CNO
chebi:49289				humulene		Humulen	C15H24				formula	C15H24
chebi:76918				(R)-nisoldipine		(R)-(-)-methyl 2-methylpropyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate	(-)-(R)-nisoldipine	InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3/t18-/m1/s1	(-)-(R)-methyl 2-methylpropyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate	COC(=O)C1=C(C)NC(C)=C([C@@H]1c1ccccc1[N+]([O-])=O)C(=O)OCC(C)C	(R)-(-)-nisoldipine	methyl 2-methylpropyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate	VKQFCGNPDRICFG-GOSISDBHSA-N	C20H24N2O6	388.41440	(-)-methyl 2-methylpropyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate	(-)-nisoldipine		chebi:76917		reaxys	8580941;	;formula	C20H24N2O6;	;pmid	12483453
chebi:84090				hydroxyretinoic glucuronide		hydroxyretinoic glucuronides		chebi:24302		formula	
chebi:84398				tetralinoleoyl cardiolipin		1',3'-bis-[1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-glycerol	1,1',2,2'-tetra-(9Z,12Z)-octadecadienoyl cardiolipin	C81H142O17P2	1449.93150	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	InChI=1S/C81H142O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21-28,33-40,75-77,82H,5-20,29-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1	CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z))	LSHJMDWWJIYXEM-XGJIDDIWSA-N	(6Z,9Z,21R,33R,44Z,47Z)-24,27,30-trihydroxy-24,30-dioxido-18,36-dioxo-19,23,25,29,31,35-hexaoxa-24lambda(5),30lambda(5)-diphosphatripentaconta-6,9,44,47-tetraene-21,33-diyl (9Z,12Z,9'Z,12'Z)bis-octadeca-9,12-dienoate	1'-[1,2-dilinoleoyl-sn-glycero-3-phospho]-3'-[1,2-dilinoleoyl-sn-glycero-3-phospho]-glycerol		chebi:28494		pmid	25112388	22479624	24189589;	;formula	C81H142O17P2;	;reaxys	20348300
chebi:97036				(8S,9S)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C23H35N5O4	445.556	YNSZNIPNNMZZOV-NPPFBWRTSA-N	InChI=1S/C23H35N5O4/c1-17-11-28(18(2)15-29)23(31)5-4-10-27-13-20(24-25-27)16-32-22(17)14-26(3)12-19-6-8-21(30)9-7-19/h6-9,13,17-18,22,29-30H,4-5,10-12,14-16H2,1-3H3/t17-,18-,22+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)O)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8415;	;formula	C23H35N5O4
chebi:103457				N-[(3S,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4	C36H45N3O6	615.760	ZQNJSJYLLBSSCW-IZPIQJOWSA-N	InChI=1S/C36H45N3O6/c1-25-22-39(26(2)24-40)36(43)31-21-30(37-34(41)28-14-7-5-8-15-28)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-38(4)35(42)29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,40H,11-13,20,22-24H2,1-4H3,(H,37,41)/t25-,26+,27-,33-/m0/s1		chebi:24995		lincs	LSM-14801;	;formula	C36H45N3O6
chebi:68281				ciguatoxin CTX4B		C60H84O16	(2R,2'R,3a'S,4a'R,5'S,6'S,6a'S,9'S,10'S,10a'R,11a'S,12a'R,13a'S,14a'R,15a'S,17'Z,19a'R,20a'S,22a'R,23a'S,24'R,24a'R,26'R,29a'S,30a'R,31a'S,32a'R,34a'S,35a'R,37'R,37a'S,38a'R)-26'-[(1E)-buta-1,3-dien-1-yl]-2',5',9',10',37a'-pentamethyl-1',3',3a',4,4a',5,5',6',6a',9',10',10a',11a',12',12a',13a',14',14a',15a',16',19',19a',20a',22a',23a',24',24a',26',29',29a',30a',31',31a',32a',34a',35a',36',37',37a',38a'-tetracontahydro-2'H,3H-spiro[furan-2,8'-oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':6',7']oxepino[2',3':6,7]oxepino[3,2-b]pyrano[2''''',3''''':6'''',7'''']oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[2,3-h]oxonine]-6',24',37'-triol	InChI=1S/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)60(76-58)22-12-23-64-60/h7-11,13-14,18-21,30-58,61-63H,1,12,15-17,22-29H2,2-6H3/b10-9-,13-8+/t30-,31+,32+,33+,34+,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/m1/s1	QFYRPKKCVYDHFZ-OAOKCRGNSA-N	1061.29940	gambiertoxin-4b	[H][C@]12C\\C=C/C[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])O[C@H](C=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C=C[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(CCCO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2)\\C=C\\C=C		chebi:61275		kegg	C16852;	;chemspider	10366292;	;formula	C60H84O16;	;cas	123676-76-6;	;pmid	21250701;	;reaxys	22193620
chebi:121829				N-[2-(4-chlorophenyl)ethyl]-2-[3-[(2-fluorophenyl)methyl]-2-oxo-1-imidazolidinyl]acetamide		C20H21ClFN3O2	InChI=1S/C20H21ClFN3O2/c21-17-7-5-15(6-8-17)9-10-23-19(26)14-25-12-11-24(20(25)27)13-16-3-1-2-4-18(16)22/h1-8H,9-14H2,(H,23,26)	C1CN(C(=O)N1CC2=CC=CC=C2F)CC(=O)NCCC3=CC=C(C=C3)Cl	JBQWAJVJFOCKLV-UHFFFAOYSA-N	389.852				lincs	LSM-33272;	;formula	C20H21ClFN3O2
chebi:105471				2-butenedioic acid O4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] ester O1-ethyl ester		CCOC(=O)C=CC(=O)OCC(=O)NC1=NC=C(C=C1)Cl	312.706	ZLUVOUVYNMZCLJ-UHFFFAOYSA-N	InChI=1S/C13H13ClN2O5/c1-2-20-12(18)5-6-13(19)21-8-11(17)16-10-4-3-9(14)7-15-10/h3-7H,2,8H2,1H3,(H,15,16,17)	C13H13ClN2O5				lincs	LSM-16834;	;formula	C13H13ClN2O5
chebi:111445				2-[4-[(1-ethyl-2,5-dimethyl-3-pyrrolyl)methylidene]-2,5-dioxo-1-imidazolidinyl]-N-(3-methylphenyl)acetamide		InChI=1S/C21H24N4O3/c1-5-24-14(3)10-16(15(24)4)11-18-20(27)25(21(28)23-18)12-19(26)22-17-8-6-7-13(2)9-17/h6-11H,5,12H2,1-4H3,(H,22,26)(H,23,28)	C21H24N4O3	CCN1C(=CC(=C1C)C=C2C(=O)N(C(=O)N2)CC(=O)NC3=CC=CC(=C3)C)C	KRLRNWKLQODOPC-UHFFFAOYSA-N	380.441				lincs	LSM-22901;	;formula	C21H24N4O3
chebi:81981		chebi:83570		chlorotoluron		C10H13ClN2O	JXCGFZXSOMJFOA-UHFFFAOYSA-N	212.67600	InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)	CN(C)C(=O)Nc1ccc(C)c(Cl)c1	3-(3-chloro-p-tolyl)-1,1-dimethylurea	chlortoluron				wikipedia	Chlortoluron;	;pesticides	chlorotoluron;	;kegg	C18817;	;formula	C10H13ClN2O;	;cas	15545-48-9;	;pmid	23819841	22927226	24485315;	;reaxys	2647688
chebi:102335				2-fluoro-N-[(2S,3R)-4-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methylbenzamide		C24H33FN2O5S	NDGBDPWBOPYDPZ-SELNLUPBSA-N	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@@H](C)[C@@H](CN(C)C(=O)C2=CC=CC=C2F)OC)[C@@H](C)CO	480.595	InChI=1S/C24H33FN2O5S/c1-17-10-12-20(13-11-17)33(30,31)27(19(3)16-28)14-18(2)23(32-5)15-26(4)24(29)21-8-6-7-9-22(21)25/h6-13,18-19,23,28H,14-16H2,1-5H3/t18-,19+,23-/m1/s1		chebi:35358		lincs	LSM-13687;	;formula	C24H33FN2O5S
chebi:114537				3-[5-[3-(3-butoxy-3-oxopropyl)-4-oxo-2-sulfanylidene-5-thiazolidinylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]propanoic acid butyl ester		SPIRDYZRVYNZQQ-UHFFFAOYSA-N	InChI=1S/C20H26N2O6S4/c1-3-5-11-27-13(23)7-9-21-17(25)15(31-19(21)29)16-18(26)22(20(30)32-16)10-8-14(24)28-12-6-4-2/h3-12H2,1-2H3	518.695	CCCCOC(=O)CCN1C(=O)C(=C2C(=O)N(C(=S)S2)CCC(=O)OCCCC)SC1=S	C20H26N2O6S4				lincs	LSM-25998;	;formula	C20H26N2O6S4
chebi:86042				2-methyl-3-oxopalmitoyl-CoA(4-)		2-methyl-3-oxohexadecanoyl-coenzyme A(4-)	3-keto-2-methylpalmitoyl-coenzyme A(4-)	InChI=1S/C38H66N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(46)25(2)37(51)67-20-19-40-28(47)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-31(62-64(52,53)54)30(48)36(61-27)45-24-44-29-33(39)42-23-43-34(29)45/h23-25,27,30-32,36,48-49H,5-22H2,1-4H3,(H,40,47)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-4/t25?,27-,30-,31-,32+,36-/m1/s1	WUWKXNAGPVGNAF-PDKNGGRYSA-J	2-methyl-3-oxohexadecanoyl-CoA(4-)	CCCCCCCCCCCCCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	1029.92300	3-keto-2-methylhexadecanoyl-CoA(4-)	3-keto-2-methylhexadecanoyl-coenzyme A(4-)	C38H62N7O18P3S	3-keto-2-methylpalmitoyl-CoA(4-)	3-oxo-2-methylhexadecanoyl-CoA		chebi:57347	chebi:83139		pmid	9325339;	;formula	C38H62N7O18P3S
chebi:102356				LSM-13708		PIMBJQHAALXIRA-VCKVZLKQSA-N	C29H39N3O4	InChI=1S/C29H39N3O4/c1-20-16-32(21(2)18-33)28(34)25-13-8-7-12-24(25)23-11-6-5-10-22(23)19-36-27(20)17-31(4)29(35)26-14-9-15-30(26)3/h5-8,10-13,20-21,26-27,33H,9,14-19H2,1-4H3/t20-,21-,26-,27+/m1/s1	493.639	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H]4CCCN4C)[C@H](C)CO				lincs	LSM-13708;	;formula	C29H39N3O4
chebi:34508				9-Chloro-10-hydroxyhexadecanoic acid		CCCCCCC(O)C(Cl)CCCCCCCC(O)=O	9-Chloro-10-hydroxypalmitate	9-Chloro-10-hydroxyhexadecanoic acid	C16H31ClO3	9-Chloro-10-hydroxypalmitic acid	InChI=1S/C16H31ClO3/c1-2-3-4-9-12-15(18)14(17)11-8-6-5-7-10-13-16(19)20/h14-15,18H,2-13H2,1H3,(H,19,20)	YTOQELMVXKVDDX-UHFFFAOYSA-N	306.869		chebi:24654		kegg	C13949;	;formula	C16H31ClO3
chebi:124052				1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CNC)[C@H](C)CO	C24H29F3N4O4	494.508	KCNSNDYEXGJQPQ-ZSDSOXJFSA-N	InChI=1S/C24H29F3N4O4/c1-14-12-31(15(2)13-32)22(33)19-10-18(8-9-20(19)35-21(14)11-28-3)30-23(34)29-17-6-4-16(5-7-17)24(25,26)27/h4-10,14-15,21,28,32H,11-13H2,1-3H3,(H2,29,30,34)/t14-,15+,21-/m0/s1				lincs	LSM-35494;	;formula	C24H29F3N4O4
chebi:118337				N-[(2R,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-2-pyridin-4-ylacetamide		293.362	C1C[C@@H]([C@@H](O[C@H]1CCN)CO)NC(=O)CC2=CC=NC=C2	GLKCOTROISWSTI-RDBSUJKOSA-N	C15H23N3O3	InChI=1S/C15H23N3O3/c16-6-3-12-1-2-13(14(10-19)21-12)18-15(20)9-11-4-7-17-8-5-11/h4-5,7-8,12-14,19H,1-3,6,9-10,16H2,(H,18,20)/t12-,13+,14+/m1/s1				lincs	LSM-29786;	;formula	C15H23N3O3
chebi:49030				(R)-2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid		DHCUIDTZCMREHG-ZETCQYMHSA-N	C7H6O6	OC(=O)C[C@]1(OC(=O)C=C1)C(O)=O	(2R)-2-(carboxymethyl)-5-oxo-2,5-dihydrofuran-2-carboxylic acid	InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/t7-/m0/s1	186.11894		chebi:16993		formula	C7H6O6
chebi:39330				tetradifon		4-chlorophenyl 2,4,5-trichlorophenyl sulfone	Tetradifon	356.05164	1,2,4-trichloro-5-[(4-chlorophenyl)sulfonyl]benzene	MLGCXEBRWGEOQX-UHFFFAOYSA-N	2,4,5,4'-tetrachlorodiphenyl sulfone	C12H6Cl4O2S	Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl	InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H		chebi:27096		cas	116-29-0;	;beilstein	2292528;	;kegg	C18451;	;formula	C12H6Cl4O2S
chebi:33015				1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione		232.40862	InChI=1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11	trichlorocyanuric acid	1,3,5-trichloro-1,3,5-triazine-2,4,6(1H,3H,5H)-trione	1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione	YRIZYWQGELRKNT-UHFFFAOYSA-N	Cln1c(=O)n(Cl)c(=O)n(Cl)c1=O	C3Cl3N3O3	trichloroisocyanuric acid	Symclosene	trichloroiminocyanuric acid				cas	87-90-1;	;beilstein	202022;	;gmelin	240759;	;formula	C3Cl3N3O3
chebi:125920				(1S)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-[oxo(3-pyridinyl)methyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		515.537	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)C(=O)NC5=CC(=CC=C5)F)C(=O)C6=CN=CC=C6)CO	GBUWESMSGGKWQH-HSZRJFAPSA-N	C28H26FN5O4	InChI=1S/C28H26FN5O4/c1-38-20-7-8-21-22(11-20)32-25-23(13-35)34(26(36)17-4-3-9-30-12-17)16-28(24(21)25)14-33(15-28)27(37)31-19-6-2-5-18(29)10-19/h2-12,23,32,35H,13-16H2,1H3,(H,31,37)/t23-/m1/s1				lincs	LSM-37487;	;formula	C28H26FN5O4
chebi:86037				3beta-hydroxychola-5,22-dien-24-oyl-CoA(4-)		3beta-hydroxy-chol-5,22-dien-24-oyl-CoA	C45H66N7O18P3S	C[C@H](C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	RHXDIMAKWNDUBA-IOUXELQFSA-J	3beta-hydroxy-5,22-cholestadien-24-oyl-CoA(4-)	InChI=1S/C45H70N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h6-7,11,23-25,27-32,36-38,42,53,56-57H,8-10,12-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,27+,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1	1118.03000		chebi:131622		formula	C45H66N7O18P3S
chebi:101717				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-N2-[2-(1-methyl-4-imidazolyl)ethyl]-6-oxo-N1-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide		InChI=1S/C25H28N6O4/c1-29-12-17(27-15-29)10-11-26-24(34)23-19(14-32)18-13-30-20(8-5-9-21(30)33)22(18)31(23)25(35)28-16-6-3-2-4-7-16/h2-9,12,15,18-19,22-23,32H,10-11,13-14H2,1H3,(H,26,34)(H,28,35)/t18-,19-,22+,23-/m1/s1	C25H28N6O4	WOLKNTYXBIJULP-PJIZGREPSA-N	CN1C=C(N=C1)CCNC(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@H]3N2C(=O)NC5=CC=CC=C5)CO	476.529		chebi:22475		lincs	LSM-13079;	;formula	C25H28N6O4
chebi:72381				lysophosphatidylethanolamine zwitterion 14:0		424.4912	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	LPE(14:0)	lysophosphatidylethanolamine (14:0)	LPE 14:0	C19H39NO7P		chebi:67274		formula	C19H39NO7P
chebi:114674				1-[[4-(dimethylamino)phenyl]methylideneamino]-3-(3-methoxypropyl)thiourea		CN(C)C1=CC=C(C=C1)C=NNC(=S)NCCCOC	DKXHROBSCZJNTE-UHFFFAOYSA-N	294.417	C14H22N4OS	InChI=1S/C14H22N4OS/c1-18(2)13-7-5-12(6-8-13)11-16-17-14(20)15-9-4-10-19-3/h5-8,11H,4,9-10H2,1-3H3,(H2,15,17,20)		chebi:23665		lincs	LSM-26136;	;formula	C14H22N4OS
chebi:113082				1-[4-(1H-benzimidazol-2-yl)phenyl]-3-[3-(4-morpholinyl)propyl]thiourea		CEGPLYZCVFIDPM-UHFFFAOYSA-N	C21H25N5OS	C1COCCN1CCCNC(=S)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4N3	395.523	InChI=1S/C21H25N5OS/c28-21(22-10-3-11-26-12-14-27-15-13-26)23-17-8-6-16(7-9-17)20-24-18-4-1-2-5-19(18)25-20/h1-2,4-9H,3,10-15H2,(H,24,25)(H2,22,23,28)				lincs	LSM-24492;	;formula	C21H25N5OS
chebi:28464		chebi:1849	chebi:20385		4-hydroxy-6-methylpretetramide		4-hydroxy-6-methylpretetramide	InChI=1S/C20H15NO7/c1-6-7-3-2-4-10(22)11(7)16(24)12-8(6)5-9-13(17(12)25)18(26)14(20(21)28)19(27)15(9)23/h2-5,22-27H,1H3,(H2,21,28)	1,3,4,10,11,12-hexahydroxy-6-methyltetracene-2-carboxamide	381.336	C20H15NO7	WSYJHDYOVBGOSR-UHFFFAOYSA-N	C=12C(=CC3=C(C(O)=C(C(=C3C1O)O)C(N)=O)O)C(=C4C=CC=C(C4=C2O)O)C		chebi:25333		kegg	C06628;	;reaxys	2956407;	;metacyc	CPD-19274;	;formula	C20H15NO7;	;pmid	5170051	14289340	14289338	14289339
chebi:116181				N-(1-adamantylmethyl)-2-ethyl-3-methoxy-6-indazolecarboxamide		InChI=1S/C22H29N3O2/c1-3-25-21(27-2)18-5-4-17(9-19(18)24-25)20(26)23-13-22-10-14-6-15(11-22)8-16(7-14)12-22/h4-5,9,14-16H,3,6-8,10-13H2,1-2H3,(H,23,26)	367.485	MDTLAHMQZNZXSI-UHFFFAOYSA-N	CCN1C(=C2C=CC(=CC2=N1)C(=O)NCC34CC5CC(C3)CC(C5)C4)OC	C22H29N3O2				lincs	LSM-27637;	;formula	C22H29N3O2
chebi:122516				1-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C	C26H33FN4O5	PGRNYZHGQKBFKV-XVTZWQNCSA-N	InChI=1S/C26H33FN4O5/c1-16-13-31(18(3)32)17(2)15-36-23-11-10-19(12-20(23)25(33)30(4)14-24(16)35-5)28-26(34)29-22-9-7-6-8-21(22)27/h6-12,16-17,24H,13-15H2,1-5H3,(H2,28,29,34)/t16-,17+,24-/m1/s1	500.563		chebi:24995		lincs	LSM-33959;	;formula	C26H33FN4O5
chebi:121178				N-[2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]carbamic acid ethyl ester		InChI=1S/C18H19N3O4/c1-3-25-18(23)20-21-16(12-8-10-13(24-2)11-9-12)19-15-7-5-4-6-14(15)17(21)22/h4-11,16,19H,3H2,1-2H3,(H,20,23)	341.362	IMLYNVSNUPARMP-UHFFFAOYSA-N	C18H19N3O4	CCOC(=O)NN1C(NC2=CC=CC=C2C1=O)C3=CC=C(C=C3)OC				lincs	LSM-32621;	;formula	C18H19N3O4
chebi:28279		chebi:26973	chebi:29131	chebi:9564		6-methylthiopurine		Thiopurine S-methylether	C6H6N4S	6-Methylmercaptopurine	6-methylthiopurine	6-Methylthiopurine	6-(methylsulfanyl)-9H-purine	166.20480	UIJIQXGRFSPYQW-UHFFFAOYSA-N	InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)	CSc1ncnc2[nH]cnc12		chebi:35666		cas	50-66-8;	;kegg	C03542	C16614;	;pmid	11218242	23666567;	;formula	C6H6N4S
chebi:37666		chebi:1951	chebi:2405		5'-acetylphosphoadenosine		5'-O-[acetoxy(hydroxy)phosphoryl]adenosine	Acetyl adenylate	5'-Acetylphosphoadenosine	InChI=1S/C12H16N5O8P/c1-5(18)25-26(21,22)23-2-6-8(19)9(20)12(24-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19-20H,2H2,1H3,(H,21,22)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1	UBPVOHPZRZIJHM-WOUKDFQISA-N	389.25810	CC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	C12H16N5O8P		chebi:16406		cas	13015-87-7;	;kegg	C05993;	;formula	C12H16N5O8P
chebi:35010				Thio-THIP		156.207	InChI=1S/C6H8N2OS/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)	DZYJTJJQGHXSFN-UHFFFAOYSA-N	C6H8N2OS	Thio-4,5,6,7-tetrahydroisoxazolo(5,4-c)pyridin-3-ol	Oc1nsc2CNCCc12	Thio-THIP				kegg	C13711;	;formula	C6H8N2OS
chebi:79079				(4S)-4-hydroxy-L-isoleucine		C[C@H](O)[C@H](C)[C@H](N)C(O)=O	OSCCDBFHNMXNME-YUPRTTJUSA-N	(4S)-4-hydroxyisoleucine	2-amino-2,3,5-trideoxy-3-methyl-L-ribonic acid	Hydroxyisoleucine	InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5-/m0/s1	(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoic acid	C6H13NO3	(2S,3R,4S)-4-Hydroxyisoleucine	147.17230		chebi:22478	chebi:83822		formula	C6H13NO3;	;cas	55399-93-4;	;patent	US2010048947;	;reaxys	2351465;	;pmid	20307090	22610671	19337956	15007405	22397995	16246556	18680121	17559390	24432687	20140804;	;metacyc	CPD-14635
chebi:94007				2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[2-(2-hydroxyethoxy)phenyl]-8'-[[[(2R)-2-hydroxy-2-phenylethyl]amino]-oxomethyl]-1',2-dioxo-3',4'-diphenyl-5-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]yl]prop-2-ynyl]propanedioic acid dimethyl ester		C51H47N3O11	InChI=1S/C51H47N3O11/c1-62-47(58)36(48(59)63-2)23-14-15-31-25-26-38-37(29-31)51(50(61)53-38)41(46(57)52-30-39(56)32-16-6-3-7-17-32)43-49(60)65-44(34-20-10-5-11-21-34)42(33-18-8-4-9-19-33)54(43)45(51)35-22-12-13-24-40(35)64-28-27-55/h3-13,16-22,24-26,29,36,39,41-45,55-56H,23,27-28,30H2,1-2H3,(H,52,57)(H,53,61)/t39-,41-,42-,43-,44+,45+,51-/m0/s1	KEZALDIRBVRQLC-XVLJERORSA-N	877.934	COC(=O)C(CC#CC1=CC2=C(C=C1)NC(=O)[C@]23[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC=CC=C5OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NC[C@@H](C8=CC=CC=C8)O)C(=O)OC				lincs	LSM-4596;	;formula	C51H47N3O11
chebi:37				(+)-Nornicotine		(+-)-Nornicotine	(+-)-1'-demethyl-Nicotine	C1CN[C@H](C1)c1cccnc1	InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/t9-/m1/s1	3-(2-Pyrrolidinyl)pyridine	Nornicotin	S-(-)-Nornicotine	Dl-Norcitine	3-(pyrrolidin-2-yl)pyridine	L-Nor-nicotine	(+-)-3-(2-Pyrrolidinyl)pyridine	148.20500	C9H12N2	(+-)-1'-Demethylnicotine	2-(3-Pyridyl)pyrrolidine	(R,S)-Nornicotine	(S)-2-(3-Pyridyl)pyrrolidine	(R)-3-(Pyrrolidin-2-yl)pyridine	(+)-Nornicotine	MYKUKUCHPMASKF-SECBINFHSA-N				lincs	LSM-5009;	;kegg	C11360;	;hmdb	HMDB01126;	;formula	C9H12N2;	;cas	7076-23-5	494-97-3;	;metacyc	CPD-2748;	;knapsack	C00002061;	;pmid	12194923	8245163	15472033	127438	7855117
chebi:61804				alpha-D-Galp-(1->4)-beta-D-GalpNAc-(1->4)-D-Galp		alpha-D-Gal-(1->4)-beta-D-GalNAc-(1->4)-D-Gal	Gal-alpha-(1->4)-GalNAc-beta-(1->4)-Gal	Galalpha1->4GalNAcbeta1->4Gal	InChI=1S/C20H35NO16/c1-5(25)21-9-11(27)16(37-20-15(31)12(28)10(26)6(2-22)34-20)8(4-24)35-19(9)36-17-7(3-23)33-18(32)14(30)13(17)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13-,14-,15-,16+,17+,18?,19+,20-/m1/s1	C20H35NO16	alpha-D-galactosyl-(1->4)-N-acetyl-beta-D-galactosaminyl-(1->4)-D-galactose	alpha-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)-D-galactopyranose	alpha-Galp-(1->4)-beta-GalpNAc-(1->4)-Galp	alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-D-galactopyranose	545.48900	LZIYMVXFKKLYQB-PKXSENLNSA-N	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO	Galalpha(1->4)GalNAcbeta(1->4)Gal				pmid	17006649;	;formula	C20H35NO16
chebi:64685				methylselenol		Methaneselenol	InChI=1S/CH4Se/c1-2/h2H,1H3	Methylselenol	APKHDKJWSHYLEU-UHFFFAOYSA-N	CH4Se	95.00000	methaneselenol	C[SeH]				kegg	C05703;	;formula	CH4Se;	;cas	6486-05-1;	;patent	KR20110010166;	;reaxys	1730727;	;pmid	22863528	12468631	11782468	20043263	22171558	19625696	16702316	15037206	22841391	21069149	8848787	23043559	12112305	22548680	23226364
chebi:110523				2-[(1R,3S,4aS,9aR)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		COC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4	433.477	C21H23NO7S	InChI=1S/C21H23NO7S/c1-27-20(24)11-14-10-17-16-9-13(22-30(25,26)15-5-3-2-4-6-15)7-8-18(16)29-21(17)19(12-23)28-14/h2-9,14,17,19,21-23H,10-12H2,1H3/t14-,17-,19+,21+/m0/s1	NPRGNJUPYHXXCW-QBGRRASTSA-N		chebi:35358		lincs	LSM-21970;	;formula	C21H23NO7S
chebi:96123				3-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		C26H33N3O4S	InChI=1S/C26H33N3O4S/c1-18-14-29(19(2)17-30)34(31,32)26-10-9-23(22-6-4-5-21(11-22)13-27)12-24(26)33-25(18)16-28(3)15-20-7-8-20/h4-6,9-12,18-20,25,30H,7-8,14-17H2,1-3H3/t18-,19-,25-/m1/s1	483.625	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO	PCKDIUISIKHUJW-MPCDZSKCSA-N		chebi:18379		lincs	LSM-7502;	;formula	C26H33N3O4S
chebi:83666				(R)-isoconazole		Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1	416.12900	C18H14Cl4N2O	InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2/t18-/m0/s1	MPIPASJGOJYODL-SFHVURJKSA-N	1-[(2R)-2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole		chebi:83667		reaxys	20583120;	;formula	C18H14Cl4N2O
chebi:103612				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-oxanylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone		C22H39N3O5	MTMISLSQWFYTRE-NCYKPQTJSA-N	CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3CC4CCOCC4)O	InChI=1S/C22H39N3O5/c1-23-6-8-24(9-7-23)22(27)12-19-2-3-20-21(30-19)16-29-15-18(26)14-25(20)13-17-4-10-28-11-5-17/h17-21,26H,2-16H2,1H3/t18-,19-,20-,21+/m1/s1	425.563				lincs	LSM-14956;	;formula	C22H39N3O5
chebi:90770				3-(beta-D-galactosyl)mono(long-chain acyl)-sn-glycerol		long chain acyl-3-O-beta-D-galactosyl-sn-glycerol	O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC[C@@H](CO*)O*)O)O)O)CO	C10H17O9R				formula	C10H17O9R
chebi:58307				FADH2(2-)		adenosine 5'-(3-{D-ribo-5-[7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl} diphosphate)	(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate	Cc1cc2Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C	1,5-dihydro-FAD(2-)	dihydroflavin adenine dinucleotide dianion	InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/p-2/t14-,15+,16+,19-,20+,21+,26+/m0/s1	YPZRHBJKEMOYQH-UYBVJOGSSA-L	dihydroflavin adenine dinucleotide(2-)	1,5-dihydro-FAD dianion	FADH2	C27H33N9O15P2	FADH2 dianion	785.54970				formula	C27H33N9O15P2
chebi:117471				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C24H32N2O5	428.522	LQLAETCVZWZFIB-RMIRKMSDSA-N	C1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	InChI=1S/C24H32N2O5/c27-14-21-24-19(12-17(30-21)13-23(29)26-8-2-1-3-9-26)18-11-16(6-7-20(18)31-24)25-22(28)10-15-4-5-15/h6-7,11,15,17,19,21,24,27H,1-5,8-10,12-14H2,(H,25,28)/t17-,19+,21-,24-/m1/s1				lincs	LSM-28920;	;formula	C24H32N2O5
chebi:103422				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		596.759	JZEVKSWSVNZKOH-SODQHWRNSA-N	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24+,25-,30-/m0/s1	C33H48N4O6	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14766;	;formula	C33H48N4O6
chebi:91038				2-hydroxyphenylalanine		OC=1C(CC(N)C(O)=O)=CC=CC1	2-amino-3-(2-hydroxyphenyl)propanoic acid	InChI=1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13)	181.189	WRFPVMFCRNYQNR-UHFFFAOYSA-N	2-hydroxyphenylalanine	C9H11NO3		chebi:83925		formula	C9H11NO3
chebi:31807				Medazepam		C16H15ClN2	Medazepam				cas	2898-12-6;	;kegg	D01292;	;formula	C16H15ClN2
chebi:112833				2-[2-[[2-[[1-(2,4-dimethylphenyl)-5-tetrazolyl]thio]-1-oxoethyl]amino]-4-thiazolyl]acetic acid ethyl ester		GZVMDVGWBCXIBT-UHFFFAOYSA-N	CCOC(=O)CC1=CSC(=N1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C)C	C18H20N6O3S2	432.523	InChI=1S/C18H20N6O3S2/c1-4-27-16(26)8-13-9-28-17(19-13)20-15(25)10-29-18-21-22-23-24(18)14-6-5-11(2)7-12(14)3/h5-7,9H,4,8,10H2,1-3H3,(H,19,20,25)				lincs	LSM-24243;	;formula	C18H20N6O3S2
chebi:86778				lignin cw compound-217		XNYWCTAJRPYKBX-UHFFFAOYSA-N	334.141638424	C18H22O6	InChI=1S/C18H22O6/c1-21-15-5-4-6-16(22-2)18(15)24-13(11-19)9-12-7-8-14(20)17(10-12)23-3/h4-8,10,13,19-20H,9,11H2,1-3H3	COC=1C=CC=C(C1OC(CC=2C=CC(=C(C2)OC)O)CO)OC		chebi:51683		formula	C18H22O6
chebi:112051				1-(4-chlorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33ClN4O4	UTSKQZKBDSTIJA-HKARXFIJSA-N	489.008	InChI=1S/C25H33ClN4O4/c1-16-13-29(3)17(2)15-34-22-11-10-20(12-21(22)24(31)30(4)14-23(16)33-5)28-25(32)27-19-8-6-18(26)7-9-19/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17-,23+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-23464;	;formula	C25H33ClN4O4
chebi:124687				(2R,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		UFZWUKYQTKBBIK-JXQFQVJHSA-N	C25H36N4O3	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO	InChI=1S/C25H36N4O3/c1-18-14-29(19(2)17-30)25(31)13-21-12-22(27(3)4)6-7-23(21)32-24(18)16-28(5)15-20-8-10-26-11-9-20/h6-12,18-19,24,30H,13-17H2,1-5H3/t18-,19-,24-/m0/s1	440.579		chebi:23665		lincs	LSM-36129;	;formula	C25H36N4O3
chebi:107948				N-[3-[4-[(2-methoxyphenyl)sulfamoyl]anilino]-3-oxopropyl]-2-furancarboxamide		C21H21N3O6S	InChI=1S/C21H21N3O6S/c1-29-18-6-3-2-5-17(18)24-31(27,28)16-10-8-15(9-11-16)23-20(25)12-13-22-21(26)19-7-4-14-30-19/h2-11,14,24H,12-13H2,1H3,(H,22,26)(H,23,25)	COC1=CC=CC=C1NS(=O)(=O)C2=CC=C(C=C2)NC(=O)CCNC(=O)C3=CC=CO3	443.475	OFWUEHBDMZMOCF-UHFFFAOYSA-N				lincs	LSM-19325;	;formula	C21H21N3O6S
chebi:118597				N-[(2R,3R,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		C21H21Cl2N3O4	NAYAIYZQZRPBRZ-IPELMVKDSA-N	C1=CC(=CN=C1)C(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	450.316	InChI=1S/C21H21Cl2N3O4/c22-16-5-3-13(8-17(16)23)10-25-20(28)9-15-4-6-18(19(12-27)30-15)26-21(29)14-2-1-7-24-11-14/h1-8,11,15,18-19,27H,9-10,12H2,(H,25,28)(H,26,29)/t15-,18+,19-/m0/s1		chebi:25529		lincs	LSM-30046;	;formula	C21H21Cl2N3O4
chebi:73819				Arg-Ser		IJYZHIOOBGIINM-WDSKDSINSA-N	InChI=1S/C9H19N5O4/c10-5(2-1-3-13-9(11)12)7(16)14-6(4-15)8(17)18/h5-6,15H,1-4,10H2,(H,14,16)(H,17,18)(H4,11,12,13)/t5-,6-/m0/s1	L-Arg-L-Ser	arginylserine	RS	Arginyl-Serine	N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(O)=O	L-arginyl-L-serine	261.27830	C9H19N5O4		chebi:46761		hmdb	HMDB28718;	;reaxys	5065168;	;formula	C9H19N5O4
chebi:69588				Akebonic acid		XWVVPZWKCNXREE-VSQYQUPVSA-N	C29H44O3	[H][C@@]12CC(=C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O	440.65790	InChI=1S/C29H44O3/c1-18-9-14-29(24(31)32)16-15-27(5)19(20(29)17-18)7-8-22-26(4)12-11-23(30)25(2,3)21(26)10-13-28(22,27)6/h7,20-23,30H,1,8-17H2,2-6H3,(H,31,32)/t20-,21-,22+,23-,26-,27+,28+,29-/m0/s1				pmid	21954959;	;formula	C29H44O3
chebi:66608				lyratol D		Cc1cc(O)cc(C)c1C[C@@H]1CC(=O)OC1(C)C	InChI=1S/C15H20O3/c1-9-5-12(16)6-10(2)13(9)7-11-8-14(17)18-15(11,3)4/h5-6,11,16H,7-8H2,1-4H3/t11-/m1/s1	C15H20O3	(4R)-4-(4-hydroxy-2,6-dimethylbenzyl)-5,5-dimethyldihydrofuran-2(3H)-one	248.31750	JEUPLAJVBQWXMD-LLVKDONJSA-N		chebi:37667	chebi:22950		reaxys	19683899;	;formula	C15H20O3;	;pmid	19336938
chebi:129509				N-[(3S,9R,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		660.867	XJDNFUDAKLJUOC-ZPCULFKHSA-N	InChI=1S/C34H52N4O7S/c1-25-22-38(26(2)24-39)34(41)30-21-28(35-33(40)16-12-19-36(4)5)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-37(6)46(42,43)29-14-8-7-9-15-29/h7-9,14-15,17-18,21,25-27,32,39H,10-13,16,19-20,22-24H2,1-6H3,(H,35,40)/t25-,26+,27+,32+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3	C34H52N4O7S		chebi:24995		lincs	LSM-41060;	;formula	C34H52N4O7S
chebi:18211		chebi:3730	chebi:14002		citrulline		dl-citrulline	Citrulline	N(5)-(aminocarbonyl)-DL-ornithine	2-amino-5-(carbamoylamino)pentanoic acid	175.18584	2-Amino-5-uredovaleric acid	citrulina	DL-2-amino-5-ureidovaleric acid	C6H13N3O3	InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)	citrulline	Cit	N(5)-carbamoylornithine	RHGKLRLOHDJJDR-UHFFFAOYSA-N	Citrullin	NC(CCCNC(N)=O)C(O)=O	N(5)-carbamoyl-DL-ornithine	N(5)-(aminocarbonyl)ornithine		chebi:23324		wikipedia	Citrulline;	;beilstein	2328251	1725417;	;formula	C6H13N3O3;	;cas	627-77-0;	;pmid	17693747	17513438	11696417	18437289	11113071	17558653	21129371	21482070	19144577	18440672	11094453	17005970	16082501	1378088	16708633	18989563;	;reaxys	1725417
chebi:89938				PC(P-18:1(11Z)/18:0)		Phosphatidylcholine(36:1)	GPCho(36:1)	Phosphatidylcholine(18:1n7/18:0)	InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,36,39,43H,6-15,17,19-35,37-38,40-42H2,1-5H3/b18-16-,39-36-/t43-/m1/s1	GPCho(18:1n7/18:0)	C([C@](CO/C=C\\CCCCCCCC/C=C\\CCCCCC)([H])OC(CCCCCCCCCCCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:1/18:0)	Lecithin	1-(1-Enyl-vaccenoyl)-2-stearoyl-sn-glycero-3-phosphocholine	772.132	JYHADTSONAUXLU-NMAVXMHBSA-N	GPCho(18:1/18:0)	GPCho(18:1w7/18:0)	PC(18:1/18:0)	PC(18:1n7/18:0)	PC(36:1)	Phosphatidylcholine(18:1w7/18:0)	C44H86NO7P	PC(18:1w7/18:0)	trimethyl(2-{[(2R)-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium	PC aa C36:1		chebi:36313		hmdb	HMDB11274;	;pmid	24023812;	;formula	C44H86NO7P
chebi:51566				rubidium tetrachloroaurate		rubidium tetrachloroaurate(III)	InChI=1S/Au.4ClH.Rb/h;4*1H;/q+3;;;;;+1/p-4	rubidium tetrachloroaurate(1-)	rubidium tetrachloridoaurate	[Rb+].Cl[Au-](Cl)(Cl)Cl	424.24515	Rb[AuCl4]	rubidium tetrachloridoaurate(1-)	rubidium tetrachloridoaurate(III)	SEVLWAWMCRMDAH-UHFFFAOYSA-J	AuCl4Rb				cas	13682-62-7;	;gmelin	133247;	;formula	AuCl4Rb
chebi:120033				N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-furancarboxamide		COC1=CC=C(C=C1)CC2=NN=C(S2)NC(=O)C3=CC=CO3	AKILLFQNTLYQHV-UHFFFAOYSA-N	315.349	C15H13N3O3S	InChI=1S/C15H13N3O3S/c1-20-11-6-4-10(5-7-11)9-13-17-18-15(22-13)16-14(19)12-3-2-8-21-12/h2-8H,9H2,1H3,(H,16,18,19)		chebi:51683		lincs	LSM-31476;	;formula	C15H13N3O3S
chebi:97240				LSM-8619		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@H](C)C(C)C)[C@@H](C)CO	C29H41N3O4	InChI=1S/C29H41N3O4/c1-19(2)22(5)30-29(35)31(6)16-27-20(3)15-32(21(4)17-33)28(34)26-14-10-9-13-25(26)24-12-8-7-11-23(24)18-36-27/h7-14,19-22,27,33H,15-18H2,1-6H3,(H,30,35)/t20-,21+,22-,27+/m1/s1	RFSXMDVZFWHRJB-RYBWSMFQSA-N	495.655				lincs	LSM-8619;	;formula	C29H41N3O4
chebi:63985				eoxin D4		14,15-Leukotriene D4	BUTLPEVGZIRJOA-SPCGXPCUSA-N	496.66000	C25H40N2O6S	14,15-LTD4	S-[(6S,7R,8E,10E,12Z,15Z)-19-carboxy-6-hydroxynonadeca-8,10,12,15-tetraen-7-yl]-L-cysteinylglycine	EXD4	15S-hydroxy,14R-(S-cysteinylglycinyl)-5Z,8Z,10E,12E-eicosatetraenoic acid	CCCCC[C@H](O)[C@H](SC[C@H](N)C(=O)NCC(O)=O)\\C=C\\C=C\\C=C/C\\C=C/CCCC(O)=O	InChI=1S/C25H40N2O6S/c1-2-3-12-15-21(28)22(34-19-20(26)25(33)27-18-24(31)32)16-13-10-8-6-4-5-7-9-11-14-17-23(29)30/h4,6-10,13,16,20-22,28H,2-3,5,11-12,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b6-4-,9-7-,10-8+,16-13+/t20-,21-,22+/m0/s1		chebi:25029		patent	WO2008001079	US2009247634;	;reaxys	5662543;	;formula	C25H40N2O6S;	;lipid_maps_instance	LMFA03020032
chebi:98616				methyl (2S,3S,3aR,9bR)-1-[(3-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate		C25H24FN3O4	449.475	QSBCJQTYLRTAIU-RLBLXZPPSA-N	InChI=1S/C25H24FN3O4/c1-33-25(32)23-20(14-30)19-13-28-21(8-7-18(24(28)31)16-5-3-9-27-11-16)22(19)29(23)12-15-4-2-6-17(26)10-15/h2-11,19-20,22-23,30H,12-14H2,1H3/t19-,20-,22+,23-/m0/s1	COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CN=CC=C4)[C@@H]2N1CC5=CC(=CC=C5)F)CO		chebi:46874		lincs	LSM-9995;	;formula	C25H24FN3O4
chebi:107110				3-methyl-N-[2-(4-morpholinyl)ethyl]-1-phenyl-5-thieno[2,3-c]pyrazolecarboxamide		AITKNUAVRFKATC-UHFFFAOYSA-N	370.470	InChI=1S/C19H22N4O2S/c1-14-16-13-17(18(24)20-7-8-22-9-11-25-12-10-22)26-19(16)23(21-14)15-5-3-2-4-6-15/h2-6,13H,7-12H2,1H3,(H,20,24)	CC1=NN(C2=C1C=C(S2)C(=O)NCCN3CCOCC3)C4=CC=CC=C4	C19H22N4O2S				lincs	LSM-18464;	;formula	C19H22N4O2S
chebi:45097		chebi:26101	chebi:45091		(4S,10Z,16R)-phycourobilin		InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t26-,27+/m1/s1	CCC1=C(C)C(=O)N[C@H]1Cc1[nH]c(\\C=C2/N=C(C[C@H]3NC(=O)C(CC)=C3C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C	KDCCOOGTVSRCHX-YYVBKQGDSA-N	C33H42N4O6	590.70994	(4S,10Z,16R)-3,18-diethyl-2,7,13,17-tetramethyl-1,19-dioxo-1,4,5,15,16,19,22,24-octahydro-21H-biline-8,12-dipropanoic acid	PHYCOUROBILIN		chebi:36378		pdbechem	PUB;	;formula	590.70994	C33H42N4O6
chebi:53290				(S)-donepezil		(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one	[H][C@]1(CC2CCN(CC2)Cc2ccccc2)Cc2cc(OC)c(OC)cc2C1=O	ADEBPBSSDYVVLD-FQEVSTJZSA-N	379.49200	C24H29NO3	InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m0/s1		chebi:53289		beilstein	7081957;	;reaxys	7081957;	;formula	C24H29NO3
chebi:92534				(1,2-dimethyl-3-imidazo[1,2-a]pyridin-4-iumyl)-diphenylmethanol		C22H21N2O	329.416	HCXOEMCJMXYNEF-UHFFFAOYSA-N	InChI=1S/C22H21N2O/c1-17-21(24-16-10-9-15-20(24)23(17)2)22(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16,25H,1-2H3/q+1	CC1=C([N+]2=CC=CC=C2N1C)C(C3=CC=CC=C3)(C4=CC=CC=C4)O				lincs	LSM-2668;	;formula	C22H21N2O
chebi:99097				(3R,6aS,8S,10aS)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		490.550	C24H34N4O7	QICYWJCDSALLPT-MDPIYQRISA-N	InChI=1S/C24H34N4O7/c1-26-6-8-27(9-7-26)23(30)11-18-3-4-19-22(35-18)14-32-13-17(29)12-28(19)24(31)25-16-2-5-20-21(10-16)34-15-33-20/h2,5,10,17-19,22,29H,3-4,6-9,11-15H2,1H3,(H,25,31)/t17-,18+,19+,22-/m1/s1	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)NC4=CC5=C(C=C4)OCO5)O				lincs	LSM-10476;	;formula	C24H34N4O7
chebi:70413				1',2'-didehydrostemofoline		[H][C@]12C[C@]3([H])N4CC[C@@]([H])([C@]5(O\\C([C@@H](C)[C@]35[H])=C3OC(=O)C(C)=C/3OC)O1)[C@@]24\\C=C\\CC	385.45350	C22H27NO5	InChI=1S/C22H27NO5/c1-5-6-8-21-14-7-9-23(21)13-10-15(21)27-22(14)16(13)11(2)18(28-22)19-17(25-4)12(3)20(24)26-19/h6,8,11,13-16H,5,7,9-10H2,1-4H3/b8-6+,19-18-/t11-,13-,14+,15-,16+,21-,22+/m0/s1	XNUWGEPKIOWLHQ-KQYNXQAPSA-N				pmid	21049906;	;formula	C22H27NO5
chebi:100358				N-[(2R,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-2-fluorobenzamide		C15H21FN2O3	DUQQDWAUZUWJHX-SWHYSGLUSA-N	InChI=1S/C15H21FN2O3/c16-12-4-2-1-3-11(12)15(20)18-13-6-5-10(7-8-17)21-14(13)9-19/h1-4,10,13-14,19H,5-9,17H2,(H,18,20)/t10-,13+,14+/m1/s1	C1C[C@@H]([C@@H](O[C@H]1CCN)CO)NC(=O)C2=CC=CC=C2F	296.338				lincs	LSM-11733;	;formula	C15H21FN2O3
chebi:121393				2-(1-naphthalenyl)acetic acid [[amino-(4-methylphenyl)methylidene]amino] ester		C20H18N2O2	InChI=1S/C20H18N2O2/c1-14-9-11-16(12-10-14)20(21)22-24-19(23)13-17-7-4-6-15-5-2-3-8-18(15)17/h2-12H,13H2,1H3,(H2,21,22)	318.370	XOOXMKYGJFEMFJ-UHFFFAOYSA-N	CC1=CC=C(C=C1)C(=NOC(=O)CC2=CC=CC3=CC=CC=C32)N				lincs	LSM-32836;	;formula	C20H18N2O2
chebi:88112				3-oxochola-4,6-dien-24-oic acid		C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C=CC2=CC(C1)=O)[H])(CC[C@@]4([C@@H](CCC(=O)O)C)[H])[H])C)[H])C	CREVIXFSUWYGRJ-IHMUCKAYSA-N	3-oxochola-4,6-dien-24-oic acid	C24H34O3	370.526	3-Oxo-4,6-choladienoic acid	InChI=1S/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,14-15,18-21H,4,7-13H2,1-3H3,(H,26,27)/t15-,18+,19-,20+,21+,23+,24-/m1/s1		chebi:47909	chebi:3098		hmdb	HMDB00476;	;formula	C24H34O3;	;lipid_maps_instance	LMST04010235;	;cas	88179-71-9;	;reaxys	4269971;	;pmid	8808760
chebi:29716				dTDP 1-ester with (6S)-5,6-dihydro-4-hydroxy-6-methyl-5-oxo-2H-pyran		QWDIAMULKXKCNE-MAMCYAMTSA-N	dTDP 1-ester with (6S)-5,6-dihydro-4-hydroxy-6-methyl-5-oxo-2H-pyran	InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h4-5,8-9,11-13,19-20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9-,11+,12+,13+/m0/s1	528.299	C16H22N2O14P2	C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)C=C(O)C1=O		chebi:26433		kegg	C11931;	;formula	C16H22N2O14P2
chebi:48663				biphenylyl carboxylate ester		biphenylyl carboxylic esters	biphenyl carboxylic esters	biphenylyl carboxylic ester	biphenylyl carboxylate esters	biphenylyl carboxylate ester		chebi:33308		
chebi:34688				dichloroacetyl chloride		dichloroacetyl chloride	ClC(Cl)C(Cl)=O	2,2-Dichloroacetyl chloride	Dichloracetyl chloride	Dichloroethanoyl chloride	alpha,alpha-dichloroacetyl chloride	147.38800	FBCCMZVIWNDFMO-UHFFFAOYSA-N	C2HCl3O	CHCl2COCl	InChI=1S/C2HCl3O/c3-1(4)2(5)6/h1H	Dichloroacetic acid chloride	Chlorure de dichloracetyle				cas	79-36-7;	;kegg	C14867;	;gmelin	430743;	;formula	C2HCl3O;	;beilstein	1209426;	;pmid	9130009
chebi:123145				N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-4-isoxazolecarboxamide		C20H15ClN4O3S	VWQXRTXWFPMFHU-UHFFFAOYSA-N	CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC3=NN=C(S3)COC4=CC=C(C=C4)Cl	InChI=1S/C20H15ClN4O3S/c1-12-17(18(25-28-12)13-5-3-2-4-6-13)19(26)22-20-24-23-16(29-20)11-27-15-9-7-14(21)8-10-15/h2-10H,11H2,1H3,(H,22,24,26)	426.878		chebi:35618		lincs	LSM-34587;	;formula	C20H15ClN4O3S
chebi:106250				N-[[(2S,3S)-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		C27H34FN3O5	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	InChI=1S/C27H34FN3O5/c1-17-14-31(18(2)16-32)27(34)22-12-20(21-6-4-5-7-23(21)28)13-29-25(22)36-24(17)15-30(3)26(33)19-8-10-35-11-9-19/h4-7,12-13,17-19,24,32H,8-11,14-16H2,1-3H3/t17-,18+,24+/m0/s1	499.575	OVFNTHNHZTZUMD-HOOSLVGPSA-N				lincs	LSM-17611;	;formula	C27H34FN3O5
chebi:111889				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C26H41N3O5	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@@H]1C)C)OC)C	YETRFLOTOCCFGD-AXHZCLLHSA-N	InChI=1S/C26H41N3O5/c1-6-11-29-15-18(2)24(32-5)16-28(4)26(31)22-8-7-21(14-23(22)34-17-19(29)3)27-25(30)20-9-12-33-13-10-20/h7-8,14,18-20,24H,6,9-13,15-17H2,1-5H3,(H,27,30)/t18-,19-,24+/m0/s1	475.622		chebi:24995		lincs	LSM-23302;	;formula	C26H41N3O5
chebi:103779				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		599.556	DCKQIPUZKHPVQM-DFQMGKBUSA-N	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	C30H28F3N3O7	InChI=1S/C30H28F3N3O7/c31-30(32,33)17-2-4-18(5-3-17)35-29(39)36-19-6-8-23-21(10-19)22-11-20(42-26(14-37)28(22)43-23)12-27(38)34-13-16-1-7-24-25(9-16)41-15-40-24/h1-10,20,22,26,28,37H,11-15H2,(H,34,38)(H2,35,36,39)/t20-,22-,26-,28+/m1/s1				lincs	LSM-15123;	;formula	C30H28F3N3O7
chebi:121783				[4-(2-methoxyphenyl)-1-piperidinyl]-(5-methyl-1-phenyl-4-pyrazolyl)methanone		C23H25N3O2	375.464	CC1=C(C=NN1C2=CC=CC=C2)C(=O)N3CCC(CC3)C4=CC=CC=C4OC	SFTMVDXPSBQOBJ-UHFFFAOYSA-N	InChI=1S/C23H25N3O2/c1-17-21(16-24-26(17)19-8-4-3-5-9-19)23(27)25-14-12-18(13-15-25)20-10-6-7-11-22(20)28-2/h3-11,16,18H,12-15H2,1-2H3				lincs	LSM-33226;	;formula	C23H25N3O2
chebi:90543				methyl 3-[2-(2-thienyl)acetamido]thiophene-2-carboxylate		CXOCENPNQSXLGZ-UHFFFAOYSA-N	281.353	C12H11NO3S2	InChI=1S/C12H11NO3S2/c1-16-12(15)11-9(4-6-18-11)13-10(14)7-8-3-2-5-17-8/h2-6H,7H2,1H3,(H,13,14)	SYY	C=1(C=CSC1C(OC)=O)NC(CC2=CC=CS2)=O	methyl 3-[2-(2-thienyl)acetamido]thiophene-2-carboxylate		chebi:37622	chebi:25248		pdbechem	SYY;	;pmid	21071223;	;formula	C12H11NO3S2;	;reaxys	21031790
chebi:35539				(25R)-5alpha-spirostan		InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18+,19-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1	400.63706	(25R)-5alpha-spirostan	[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]34[H])[C@]1([H])CC2	INLFWQCRAJUDCR-PDWAGFGXSA-N	C27H44O2		chebi:35538		beilstein	90418;	;formula	C27H44O2
chebi:59293				alpha-D-GlcNAc-(1->2)-alpha-D-Glc-(1->2)-alpha-D-Gal-(1->3)-[alpha-D-Gal-(1->6)]-alpha-D-Glc-(1->3)-[L-glycero-alpha-D-manno-Hep-(1->7)]-L-glycero-alpha-D-manno-Hep-(1->3)-L-glycero-D-manno-Hep		C53H91NO44	[H][C@@]1(OC(O)[C@@H](O)[C@@H](O[C@H]2O[C@]([H])([C@@H](O)CO[C@H]3O[C@]([H])([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@@H]2O)[C@@H]1O)[C@@H](O)CO	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->2)-alpha-D-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->6)]-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-D-manno-heptopyranose	alpha-D-GlcpNAc-(1->2)-alpha-D-Glcp-(1->2)-alpha-D-Galp-(1->3)-[alpha-D-Galp-(1->6)]-alpha-D-Glcp-(1->3)-[L-glycero-alpha-D-manno-Hepp-(1->7)]-L-glycero-alpha-D-manno-Hepp-(1->3)-L-glycero-D-manno-Hepp	N-acetyl-alpha-D-glucosaminyl-(1->2)-alpha-D-glucosyl-(1->2)-alpha-D-galactosyl-(1->3)-[alpha-D-galactosyl-(1->6)]-alpha-D-glucosyl-(1->3)-[L-glycero-alpha-D-manno-heptosyl-(1->7)]-L-glycero-alpha-D-manno-heptosyl-(1->3)-L-glycero-D-manno-heptose	InChI=1S/C53H91NO44/c1-10(61)54-19-25(70)20(65)14(4-57)86-47(19)97-44-28(73)22(67)17(7-60)89-53(44)98-45-29(74)23(68)16(6-59)88-52(45)96-41-24(69)18(9-85-48-31(76)26(71)21(66)15(5-58)87-48)90-50(36(41)81)95-43-34(79)40(13(64)8-84-49-32(77)27(72)30(75)38(92-49)11(62)2-55)93-51(37(43)82)94-42-33(78)39(12(63)3-56)91-46(83)35(42)80/h11-53,55-60,62-83H,2-9H2,1H3,(H,54,61)/t11-,12-,13-,14+,15+,16+,17+,18+,19+,20+,21-,22+,23-,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43-,44+,45+,46?,47+,48-,49-,50+,51+,52+,53+/m0/s1	VRFUWCYIVPRFJK-AVHGMYRZSA-N	1446.26990				pmid	1720777;	;formula	C53H91NO44
chebi:97794				(3S,6aS,8R,10aS)-N-(3-chlorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		QYSMODXJNCJWNA-JYTHNSPOSA-N	C26H32ClN3O5	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)NC4=CC(=CC=C4)Cl)O	502.003	InChI=1S/C26H32ClN3O5/c1-17(18-6-3-2-4-7-18)28-25(32)13-22-10-11-23-24(35-22)16-34-15-21(31)14-30(23)26(33)29-20-9-5-8-19(27)12-20/h2-9,12,17,21-24,31H,10-11,13-16H2,1H3,(H,28,32)(H,29,33)/t17-,21+,22-,23+,24-/m1/s1				lincs	LSM-9173;	;formula	C26H32ClN3O5
chebi:100895				LSM-12269		GHOSBDATJBJZOG-OXYPMYLPSA-N	InChI=1S/C35H42N4O5/c1-23-19-39(24(2)21-40)34(41)33-32(29-12-8-9-13-30(29)38(33)4)28-11-7-6-10-26(28)22-44-31(23)20-37(3)35(42)36-18-25-14-16-27(43-5)17-15-25/h6-17,23-24,31,40H,18-22H2,1-5H3,(H,36,42)/t23-,24+,31+/m1/s1	C35H42N4O5	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NCC4=CC=C(C=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	598.733		chebi:46867		lincs	LSM-12269;	;formula	C35H42N4O5
chebi:53066				4,5-bis(diphospho)-1D-myo-inositol tetrakisphosphate		1,2,3,6-tetrakis-O-phosphono-1D-myo-inositol 4,5-bis[trihydrogen (diphosphate)]	819.99510	C6H20O30P8	OP(O)(=O)O[C@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@H]1OP(O)(O)=O	GXPFHIDIIMSLOF-UZAAGFTCSA-N	InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+/m0/s1		chebi:14178		formula	C6H20O30P8
chebi:74841				1-heptadecanoyl-2-oleoyl-sn-glycero-3-phosphate		C38H73O8P	(2R)-1-(heptadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate	NSSGSPXMZNTFGQ-QJEXQQAGSA-N	1-heptadecanoyl-2-(9Z-octadecenoyl)-glycero-3-phosphate	1-heptadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate	688.95520	InChI=1S/C38H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,41,42,43)/b19-17-/t36-/m1/s1	PA(17:0/18:1(9Z))	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC		chebi:29089		formula	C38H73O8P;	;lipid_maps_instance	LMGP10010894
chebi:128876				(6R,7S,8R)-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F	CLEQMQKIMXWXCD-LSQMVHIFSA-N	C25H27FN2O4S	470.558	InChI=1S/C25H27FN2O4S/c1-17(2)5-3-6-18-9-11-19(12-10-18)25-22-14-27(15-24(30)28(22)23(25)16-29)33(31,32)21-8-4-7-20(26)13-21/h4,7-13,17,22-23,25,29H,5,14-16H2,1-2H3/t22-,23-,25-/m0/s1				lincs	LSM-40428;	;formula	C25H27FN2O4S
chebi:69754				1-O-benzoyl-1-deacetylmekongensine		987.95050	[H][C@]12OC(=O)[C@](C)(CCc3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(=O)c5ccccc5)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]1OC(C)=O)[C@@]2(C)O)OC(C)=O	UASPCJAJXBQHDM-RDZAULFISA-N	(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-15,19,22,23-Tetraacetoxy-21-(acetoxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0[1,21].0[3,24].0[7,12]]hexaco sa-7,9,11-triene-20,25-diyl dibenzoate	InChI=1S/C50H53NO20/c1-26(52)62-25-49-40(66-29(4)55)36(64-27(2)53)35-38(67-42(57)31-16-11-9-12-17-31)50(49)48(8,61)39(37(65-28(3)54)41(49)68-43(58)32-18-13-10-14-19-32)69-45(60)46(6,70-30(5)56)22-21-34-33(20-15-23-51-34)44(59)63-24-47(35,7)71-50/h9-20,23,35-41,61H,21-22,24-25H2,1-8H3/t35-,36-,37+,38-,39+,40-,41+,46+,47+,48+,49+,50+/m1/s1	C50H53NO20		chebi:37668		pmid	21634414;	;formula	C50H53NO20
chebi:6137				Kigelinone		C[C@H](O)c1cc2c(o1)C(=O)c1c(O)cccc1C2=O	Kigelinone	InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-6,15-16H,1H3/t6-/m0/s1	258.227	CKCXAMWUYPZVFL-LURJTMIESA-N	C14H10O5				cas	80931-34-6;	;kegg	C10362;	;knapsack	C00002833;	;formula	C14H10O5
chebi:125703				[(3aR,4S,9bR)-8-(1-cyclohexenyl)-5-methyl-1-[(4-methyl-4H-imidazol-2-yl)sulfonyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		442.576	InChI=1S/C23H30N4O3S/c1-15-13-24-23(25-15)31(29,30)27-11-10-18-21(14-28)26(2)20-9-8-17(12-19(20)22(18)27)16-6-4-3-5-7-16/h6,8-9,12-13,15,18,21-22,28H,3-5,7,10-11,14H2,1-2H3/t15?,18-,21-,22-/m1/s1	CC1C=NC(=N1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CCCCC5)N([C@@H]3CO)C	SJMDVRHHCNYCDG-DIWRQPMBSA-N	C23H30N4O3S				lincs	LSM-37272;	;formula	C23H30N4O3S
chebi:34862				N-(30-(9Z,12Z-octadecadienoyloxy)-tricontanoyl)-sphing-4-enine		C66H125NO5	CJKGLEVYDCRGBX-FQYIUYQHSA-N	1012.705	InChI=1S/C66H125NO5/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,31,54,58,63-64,68-69H,3-10,12,14-16,18-30,32-53,55-57,59-62H2,1-2H3,(H,67,70)/b13-11-,31-17-,58-54+/t63-,64+/m0/s1	N-(30-(9Z,12Z-octadecadienoyloxy)-tricontanoyl)-sphing-4-enine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC		chebi:52639		kegg	C13918;	;formula	C66H125NO5
chebi:85142				methyl nogalonate		C21H16O8	396.34690	QBPKMZSXGLNWOB-UHFFFAOYSA-N	nogalonic acid methyl ester	COC(=O)Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1C(=O)CC(C)=O	InChI=1S/C21H16O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,23,27H,6,8H2,1-2H3	methyl (3-acetoacetyl-4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetate		chebi:25248	chebi:37484		metacyc	CPD-15806;	;formula	C21H16O8;	;pmid	16414075	15071504
chebi:29341				hydridonitrate(.1-)		NH(.-)	15.01468	[N-][H]	NUENPMRHRIHXSZ-UHFFFAOYSA-N	azanidyl	hydridonitrate(.1-)	InChI=1S/HN/h1H/q-1	HN				formula	HN
chebi:72880				cardiolipin 64:3(2-)		C73H134O17P2	CL 64:3		chebi:62237		pmid	19656950;	;formula	C73H134O17P2
chebi:30718				trans-bis(dinitrogen)bis(dppe)molybdenum		948.79952	trans-[Mo(N2)2Dppe2]	ZEYRIXZZLVGNMH-UHFFFAOYSA-N	trans-[Mo(dppe)2(N2)2]	(OC-6-11)-bis(dinitrogen)bis[ethane-1,2-diylbis(diphenylphosphane)]molybdenum	C52H48MoN4P4	InChI=1S/2C26H24P2.Mo.2N2/c2*1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;;2*1-2/h2*1-20H,21-22H2;;;	N#[N][Mo+4]123([N]#N)[P-](CC[P-]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(C[P-]2(c1ccccc1)c1ccccc1)[P-]3(c1ccccc1)c1ccccc1				gmelin	59731;	;formula	C52H48MoN4P4;	;molbase	747
chebi:93476				(2S)-2-[[oxo-(4-propan-2-ylcyclohexyl)methyl]amino]-3-phenylpropanoic acid		OELFLUMRDSZNSF-JCYILVPMSA-N	InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15?,16?,17-/m0/s1	CC(C)C1CCC(CC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O	317.423	C19H27NO3				lincs	LSM-3892;	;formula	C19H27NO3
chebi:60602				4-diazoniophenylphosphorylcholine		C[N+](C)(C)CCOP(O)(=O)Oc1ccc(cc1)[N+]#N	C11H18N3O4P	InChI=1S/C11H17N3O4P/c1-14(2,3)8-9-17-19(15,16)18-11-6-4-10(13-12)5-7-11/h4-7H,8-9H2,1-3H3/q+1/p+1	azophenylphosphorylcholine	diazoniophenylphosphorylcholine	287.25210	YEVTZHDPJUCYQT-UHFFFAOYSA-O	(2-{[(4-diazoniophenoxy)(hydroxy)phosphoryl]oxy}ethyl)(trimethyl)aminium	para-diazoniophenylphosphorylcholine		chebi:36700		pmid	1010599	7868912;	;formula	C11H18N3O4P
chebi:2883				Aspidin		InChI=1S/C25H32O8/c1-7-9-15(26)17-20(29)13(19(28)12(3)22(17)33-6)11-14-21(30)18(16(27)10-8-2)24(32)25(4,5)23(14)31/h28-29,31-32H,7-11H2,1-6H3	Aspidin	460.518	CCCC(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c(C)c(OC)c(C(=O)CCC)c2O)C1=O	DCEHSZHMKGBNHS-UHFFFAOYSA-N	C25H32O8		chebi:33308		cas	584-28-1;	;kegg	C10672;	;knapsack	C00002690;	;formula	C25H32O8
chebi:58090				L-cysteate(1-)		InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1	168.14800	(2R)-2-ammonio-3-sulfonatopropanoate	C3H6NO5S	L-cysteate anion	XVOYSCVBGLVSOL-REOHCLBHSA-M	[NH3+][C@@H](CS([O-])(=O)=O)C([O-])=O	(2R)-2-azaniumyl-3-sulfonatopropanoate	L-cysteate		chebi:59814		metacyc	L-CYSTEATE;	;formula	C3H6NO5S
chebi:17142		chebi:27029	chebi:1129	chebi:11586	chebi:12114		5-formyl-2-hydroxyhepta-2,4-dienedioic acid		200.14552	5-formyl-2-hydroxyhepta-2,4-dienedioic acid	C8H8O6	5-Carboxymethyl-2-hydroxymuconic semialdehyde	InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/b5-1-,6-2-	5-Carboxymethyl-2-hydroxymuconate semialdehyde	2-Hydroxy-5-carboxymethylmuconate semialdehyde	NLXIEJRQAIHYPN-IOBHVTPZSA-N	[H]C(=O)C(\\CC(O)=O)=C/C=C(\\O)C(O)=O		chebi:38436		cas	2461-62-3;	;um-bbd_compid	c0305;	;kegg	C04642;	;formula	C8H8O6
chebi:108403				6-[1-azepanyl(mercapto)methylidene]-1-cyclohexa-2,4-dienone		235.347	InChI=1S/C13H17NOS/c15-12-8-4-3-7-11(12)13(16)14-9-5-1-2-6-10-14/h3-4,7-8,16H,1-2,5-6,9-10H2	C1CCCN(CC1)C(=C2C=CC=CC2=O)S	C13H17NOS	SMVZGFBFHRJRCM-UHFFFAOYSA-N				lincs	LSM-19779;	;formula	C13H17NOS
chebi:60839				streptothricin D acid (pH 7.3)		[H][C@@]1(N\\C(N[C@]1([H])C([O-])=O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCC[NH3+])[C@H](O)C[NH3+]	streptothricin D acid	781.92160	DLWGZGTWTREZQM-UFFKCXTPSA-S	InChI=1S/C31H60N12O11/c32-7-1-4-15(34)10-20(46)38-8-2-5-16(35)11-21(47)39-9-3-6-17(36)12-22(48)40-25-26(49)27(54-30(37)52)19(14-44)53-28(25)43-31-41-23(18(45)13-33)24(42-31)29(50)51/h15-19,23-28,44-45,49H,1-14,32-36H2,(H2,37,52)(H,38,46)(H,39,47)(H,40,48)(H,50,51)(H2,41,42,43)/p+5/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,28+/m0/s1	(2E,4S,5S)-2-{[(2R,3R,4S,5R,6R)-3-{[(3S)-3-ammonio-6-{[(3S)-3-ammonio-6-{[(3S)-3,6-diammoniohexanoyl]amino}hexanoyl]amino}hexanoyl]amino}-5-(carbamoyloxy)-4-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]iminio}-5-[(1R)-2-ammonio-1-hydroxyethyl]imidazolidine-4-carboxylate	C31H65N12O11		chebi:35757	chebi:60251	chebi:58001		pmid	19897889	16641084;	;formula	C31H65N12O11
chebi:46983				aldehydo-D-arabinose		D-arabinose	(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal	InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1	150.12990	aldehydo-D-arabino-pentose	aldehydo-D-arabinose	C5H10O5	[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)CO	PYMYPHUHKUWMLA-WDCZJNDASA-N		chebi:17108	chebi:46982		beilstein	5244984	1723079;	;cas	10323-20-3;	;gmelin	1603913;	;formula	C5H10O5
chebi:1954				5'-acylphosphouridine		5'-acylphosphouridines		chebi:27232		formula	
chebi:117093				2-fluoro-N-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)benzamide		InChI=1S/C14H9FN4O2/c15-11-4-2-1-3-10(11)12(20)17-14-19-18-13(21-14)9-5-7-16-8-6-9/h1-8H,(H,17,19,20)	284.246	C14H9FN4O2	KPHQVMAYLOKTSV-UHFFFAOYSA-N	C1=CC=C(C(=C1)C(=O)NC2=NN=C(O2)C3=CC=NC=C3)F				lincs	LSM-28540;	;formula	C14H9FN4O2
chebi:71742				phosphatidylethanolamine 40:2 zwitterion		C45H86NO8P	800.1400	phosphatidylethanolamine(40:2)	PE 40:2	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PE(40:2)		chebi:64612		formula	C45H86NO8P
chebi:102022				2-[(1R,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		C21H31N3O6	InChI=1S/C21H31N3O6/c1-24(2)11-20(27)23-13-4-5-17-15(8-13)16-9-14(10-19(26)22-6-7-28-3)29-18(12-25)21(16)30-17/h4-5,8,14,16,18,21,25H,6-7,9-12H2,1-3H3,(H,22,26)(H,23,27)/t14-,16-,18+,21+/m0/s1	421.488	ZSBYESKXZOGBOW-XYPVVTQSSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCCOC		chebi:22475		lincs	LSM-13383;	;formula	C21H31N3O6
chebi:82675				alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		1559.38450	alpha-D-mannosyl-(1->2)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	alpha-D-mannopyranosyl-(1->2)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	INWSNOIEJSWMGK-RYAIXNESSA-N	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	C58H98N2O46	InChI=1S/C58H98N2O46/c1-12(67)59-23-32(76)45(18(7-65)93-50(23)89)102-51-24(60-13(2)68)33(77)46(19(8-66)98-51)103-57-44(88)48(105-58-49(106-56-42(86)37(81)28(72)17(6-64)97-56)38(82)29(73)20(101-58)9-90-52-39(83)34(78)25(69)14(3-61)94-52)31(75)22(100-57)11-92-54-43(87)47(104-55-41(85)36(80)27(71)16(5-63)96-55)30(74)21(99-54)10-91-53-40(84)35(79)26(70)15(4-62)95-53/h14-58,61-66,69-89H,3-11H2,1-2H3,(H,59,67)(H,60,68)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45-,46-,47+,48+,49+,50?,51+,52+,53+,54+,55-,56-,57+,58-/m1/s1	alpha-D-Man-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc				formula	C58H98N2O46
chebi:115177				N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		427.560	UQDKPOMZCZHHDG-QMTMVMCOSA-N	InChI=1S/C20H33N3O5S/c1-7-29(25,26)21-16-8-9-18-17(10-16)20(24)23(5)12-19(27-6)14(2)11-22(4)15(3)13-28-18/h8-10,14-15,19,21H,7,11-13H2,1-6H3/t14-,15+,19+/m0/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C)C	C20H33N3O5S		chebi:24995		lincs	LSM-26637;	;formula	C20H33N3O5S
chebi:39383				hexaflumuron		461.14222	C16H8Cl2F6N2O3	N-({[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]amino}carbonyl)-2,6-difluorobenzamide	1-(3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl)-3-(2,6-difluorobenzoyl)urea	InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)	FC(F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl	RGNPBRKPHBKNKX-UHFFFAOYSA-N	Hexaflumuron		chebi:35618	chebi:23697		cas	86479-06-3;	;pesticides	hexaflumuron;	;kegg	C18861;	;formula	C16H8Cl2F6N2O3
chebi:91184		chebi:86705		dehydrodiconiferyl alcohol		4-{3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl}-2-methoxyphenol	C20H22O6	358.386	dehydrodiconiferol	C=12OC(C(C1C=C(C=C2OC)/C=C/CO)CO)C3=CC(=C(C=C3)O)OC	KUSXBOZNRPQEON-ONEGZZNKSA-N	InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+	lignin cw compound-2004	G(8-5)G		chebi:15734	chebi:25235		cas	4263-87-0;	;reaxys	346807;	;pmid	25802070	26477735	25261737	26271597	26362985	27077315	26601823;	;formula	C20H22O6;	;metacyc	CPD-18966
chebi:113316				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C24H37N5O3/c1-18-8-5-6-9-21(18)13-27(4)15-23-19(2)12-29(20(3)16-30)24(31)10-7-11-28-14-22(17-32-23)25-26-28/h5-6,8-9,14,19-20,23,30H,7,10-13,15-17H2,1-4H3/t19-,20+,23-/m1/s1	C24H37N5O3	443.583	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3C)N=N2)[C@@H](C)CO	RZJYZFKNZOCSJO-ZRCGQRJVSA-N		chebi:24995		lincs	LSM-24727;	;formula	C24H37N5O3
chebi:36558		chebi:20046	chebi:11816		3-hydroxy-4-methylanthranilate		166.15400	OYZONAXDAWHDMN-UHFFFAOYSA-M	2-amino-3-hydroxy-4-methylbenzoate	Cc1ccc(C([O-])=O)c(N)c1O	InChI=1S/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)/p-1	C8H8NO3	3-hydroxy-4-methylanthranilate		chebi:22494	chebi:24675		kegg	C03986;	;formula	C8H8NO3
chebi:118812				N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]ethyl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C24H29N3O7/c1-31-19-5-3-2-4-17(19)26-24(30)27-18-8-7-16(34-22(18)13-28)10-11-25-23(29)15-6-9-20-21(12-15)33-14-32-20/h2-6,9,12,16,18,22,28H,7-8,10-11,13-14H2,1H3,(H,25,29)(H2,26,27,30)/t16-,18+,22-/m0/s1	C24H29N3O7	COC1=CC=CC=C1NC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCNC(=O)C3=CC4=C(C=C3)OCO4	RAMPQQLLROWEJQ-CECAUBDESA-N	471.504				lincs	LSM-30261;	;formula	C24H29N3O7
chebi:100753				LSM-12127		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CNC)C4=CC=CC=C4N2C)[C@H](C)CO	InChI=1S/C26H33N3O3/c1-17-14-29(18(2)15-30)26(31)25-24(21-11-7-8-12-22(21)28(25)4)20-10-6-5-9-19(20)16-32-23(17)13-27-3/h5-12,17-18,23,27,30H,13-16H2,1-4H3/t17-,18-,23-/m1/s1	NEAMIVWIATVNNI-PMAPCBKXSA-N	435.560	C26H33N3O3		chebi:46867		lincs	LSM-12127;	;formula	C26H33N3O3
chebi:8734				Quisqualic acid		189.126	Quisqualic acid	ASNFTDCKZKHJSW-REOHCLBHSA-N	N[C@@H](Cn1oc(=O)[nH]c1=O)C(O)=O	InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1	C5H7N3O5		chebi:83925		cas	52809-07-1;	;pdbechem	QUS;	;kegg	C08296;	;knapsack	C00001391;	;formula	C5H7N3O5
chebi:43510				N-acetyl-L-phenylalanyl-4-[(5S)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]-L-phenylalaninamide		C23H26N4O6S	N-acetyl-L-phenylalanyl-4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]-L-phenylalaninamide	486.54190		chebi:46761	chebi:90852		pdbechem	IZD;	;formula	C23H26N4O6S
chebi:121615				3-(1,3-benzothiazol-2-yl)-4-(3-methoxyphenyl)-N-[4-(4-morpholinyl)phenyl]-3-butenamide		InChI=1S/C28H27N3O3S/c1-33-24-6-4-5-20(18-24)17-21(28-30-25-7-2-3-8-26(25)35-28)19-27(32)29-22-9-11-23(12-10-22)31-13-15-34-16-14-31/h2-12,17-18H,13-16,19H2,1H3,(H,29,32)	C28H27N3O3S	485.599	COC1=CC=CC(=C1)C=C(CC(=O)NC2=CC=C(C=C2)N3CCOCC3)C4=NC5=CC=CC=C5S4	BBRZYKRLSUTSMP-UHFFFAOYSA-N				lincs	LSM-33058;	;formula	C28H27N3O3S
chebi:97431				N-[(1R,3R,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide		411.452	C22H25N3O5	InChI=1S/C22H25N3O5/c1-25(2)20(27)10-15-9-17-16-8-14(24-22(28)13-4-3-7-23-11-13)5-6-18(16)30-21(17)19(12-26)29-15/h3-8,11,15,17,19,21,26H,9-10,12H2,1-2H3,(H,24,28)/t15-,17-,19-,21+/m1/s1	IUZUJTQXZTXMFN-WELBPKCISA-N	CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CN=CC=C4				lincs	LSM-8810;	;formula	C22H25N3O5
chebi:29286				peroxysulfuric acid		(dioxidanido)hydroxidodioxidosulfur	H2O5S	H2SO5	114.07888	peroxymonosulfuric acid	sulfuroperoxoic acid	peroxysulfuric acid	[SO2(OH)(OOH)]	[H]OOS(=O)(=O)O[H]	FHHJDRFHHWUPDG-UHFFFAOYSA-N	InChI=1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)	Caro's acid	peroxomonosulphuric acid				cas	7722-86-3;	;gmelin	101039;	;formula	H2O5S
chebi:120462				2,5-dimethoxy-N-(3-quinolinyl)benzenesulfonamide		COC1=CC(=C(C=C1)OC)S(=O)(=O)NC2=CC3=CC=CC=C3N=C2	JZSPHTPWUXNQGB-UHFFFAOYSA-N	C17H16N2O4S	344.387	InChI=1S/C17H16N2O4S/c1-22-14-7-8-16(23-2)17(10-14)24(20,21)19-13-9-12-5-3-4-6-15(12)18-11-13/h3-11,19H,1-2H3				lincs	LSM-31905;	;formula	C17H16N2O4S
chebi:65081				2-oxo-3-(5-oxofuran-2-ylidene)propanoate		DDHFXYAKWRQJJH-ARJAWSKDSA-M	(3Z)-2-oxo-3-(5-oxofuran-2(5H)-ylidene)propanoate	167.09570	InChI=1S/C7H4O5/c8-5(7(10)11)3-4-1-2-6(9)12-4/h1-3H,(H,10,11)/p-1/b4-3-	2-oxo-3-(5-oxofuran-2-ylidene)propanoate	[O-]C(=O)C(=O)\\C=C1OC(=O)C=C/1	2-oxo-3-(5-oxofuran-2-ylidene)propanoate(1-)	C7H3O5		chebi:35179		pmid	21498645;	;formula	C7H3O5
chebi:66673				marianine		24-methylene-7-oxo-lanosta-8(9)-3beta,25-diol	C31H50O3	470.72690	InChI=1S/C31H50O3/c1-19(10-11-20(2)28(5,6)34)21-12-17-31(9)26-22(13-16-30(21,31)8)29(7)15-14-25(33)27(3,4)24(29)18-23(26)32/h19,21,24-25,33-34H,2,10-18H2,1,3-9H3/t19-,21-,24+,25+,29-,30-,31+/m1/s1	UVPFSDRHWXKUSF-FRIHGVDDSA-N	[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)(C)O	(3beta)-3,25-dihydroxy-24-methylidenelanost-8-en-7-one		chebi:26878	chebi:35681	chebi:36130		reaxys	10314331;	;formula	C31H50O3;	;pmid	16394559
chebi:127664				N-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		InChI=1S/C23H31N3O5S/c1-16-13-26(17(2)15-27)23(28)20-12-18(10-11-21(20)31-22(16)14-25(3)4)24-32(29,30)19-8-6-5-7-9-19/h5-12,16-17,22,24,27H,13-15H2,1-4H3/t16-,17+,22+/m1/s1	WIJHLCNCWFONNF-JLHGSKIFSA-N	461.576	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CN(C)C)[C@@H](C)CO	C23H31N3O5S		chebi:35358		lincs	LSM-39221;	;formula	C23H31N3O5S
chebi:79131				oscr#3		CYRZSEWKKCHVSI-XHDDSBKUSA-N	C[C@@H]1O[C@@H](OCCCCCC\\C=C\\C(O)=O)[C@H](O)C[C@H]1O	InChI=1S/C15H26O6/c1-11-12(16)10-13(17)15(21-11)20-9-7-5-3-2-4-6-8-14(18)19/h6,8,11-13,15-17H,2-5,7,9-10H2,1H3,(H,18,19)/b8-6+/t11-,12+,13+,15+/m0/s1	(2E)-9-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]non-2-enoic acid	302.36330	C15H26O6	9-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-nonenoic acid		chebi:79020		smid	oscr%233;	;cas	1355682-01-7;	;pmid	22239548;	;formula	C15H26O6;	;reaxys	22233396
chebi:29194				monooxygen		monooxygen(2.) (triplet)	O	QVGXLLKOCUKJST-UHFFFAOYSA-N	oxygen atom	atomic oxygen	[O]	oxidanediyl	O(2.)	monooxygen	15.99940	InChI=1S/O		chebi:33264		cas	17778-80-2;	;formula	O
chebi:50046				(-)-beta-thujone		152.23344	[H][C@@]12C[C@@]1(CC(=O)[C@@H]2C)C(C)C	(1R,4R,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one	C10H16O	USMNOWBWPHYOEA-KHQFGBGNSA-N	(1R,4R,5S)-thujan-3-one	InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m1/s1	(1R,4R,5S)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one		chebi:50044		beilstein	2500357;	;formula	C10H16O
chebi:37470				trans-9,10-dihydrophenanthrene-9,10-diol		C14H12O2	(E)-9,10-dihydroxy-9,10-dihydrophenanthrene	(E)-9,10-dihydro-9,10-phenanthrenediol	rel-(9R,10R)-9,10-dihydrophenanthrene-9,10-diol		chebi:37469		cas	572-41-8;	;beilstein	3204737;	;formula	C14H12O2
chebi:107288				2-(2,5-dichlorophenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-butanone		374.259	InChI=1S/C17H21Cl2NO4/c1-2-14(24-15-11-12(18)3-4-13(15)19)16(21)20-7-5-17(6-8-20)22-9-10-23-17/h3-4,11,14H,2,5-10H2,1H3	C17H21Cl2NO4	IJFLJFUZPROQNZ-UHFFFAOYSA-N	CCC(C(=O)N1CCC2(CC1)OCCO2)OC3=C(C=CC(=C3)Cl)Cl				lincs	LSM-18642;	;formula	C17H21Cl2NO4
chebi:104300				N-[(5R,6S,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		JPQILOCSRFKHEV-UAVUOLJFSA-N	485.549	C26H32FN3O5	InChI=1S/C26H32FN3O5/c1-16-13-30(26(33)20-8-6-7-9-22(20)27)17(2)15-35-23-12-19(28-18(3)31)10-11-21(23)25(32)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,31)/t16-,17-,24-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3F		chebi:24995		lincs	LSM-15665;	;formula	C26H32FN3O5
chebi:120886				4-[2-[(4-chlorophenyl)thio]ethoxy]-3-ethoxybenzaldehyde		LHCPEUGCFXLWOU-UHFFFAOYSA-N	CCOC1=C(C=CC(=C1)C=O)OCCSC2=CC=C(C=C2)Cl	C17H17ClO3S	InChI=1S/C17H17ClO3S/c1-2-20-17-11-13(12-19)3-8-16(17)21-9-10-22-15-6-4-14(18)5-7-15/h3-8,11-12H,2,9-10H2,1H3	336.835		chebi:35618		lincs	LSM-32329;	;formula	C17H17ClO3S
chebi:95728				1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3C(F)(F)F)[C@H](C)CO	526.553	MTUQQJRKJJVDPI-CSODHUTKSA-N	InChI=1S/C24H33F3N6O4/c1-16-12-32(17(2)14-34)22(35)9-6-10-33-18(11-28-30-33)15-37-21(16)13-31(3)23(36)29-20-8-5-4-7-19(20)24(25,26)27/h4-5,7-8,11,16-17,21,34H,6,9-10,12-15H2,1-3H3,(H,29,36)/t16-,17+,21+/m0/s1	C24H33F3N6O4		chebi:24995		lincs	LSM-7107;	;formula	C24H33F3N6O4
chebi:129987				4-[(3aS,4R,9bS)-1-[1,3-benzodioxol-5-yl(oxo)methyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		C1CN([C@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC=C(C=C4)C#N)CO)C(=O)C5=CC6=C(C=C5)OCO6	KDZDGXJIHOWGHH-CHZKFRDHSA-N	C27H23N3O4	InChI=1S/C27H23N3O4/c28-13-16-1-3-17(4-2-16)18-5-7-22-21(11-18)26-20(23(14-31)29-22)9-10-30(26)27(32)19-6-8-24-25(12-19)34-15-33-24/h1-8,11-12,20,23,26,29,31H,9-10,14-15H2/t20-,23-,26-/m0/s1	453.490				lincs	LSM-41538;	;formula	C27H23N3O4
chebi:133594				isoeugenol sulfate		HRHBRUPGUDLQIF-UHFFFAOYSA-N	2-methoxy-4-(prop-1-en-1-yl)phenyl hydrogen sulfate	244.266	C10H12O5S	OS(OC=1C=CC(=CC1OC)C=CC)(=O)=O	sulfuric acid mono-2-methoxy-4-propenylphenyl ester	InChI=1S/C10H12O5S/c1-3-4-8-5-6-9(10(7-8)14-2)15-16(11,12)13/h3-7H,1-2H3,(H,11,12,13)		chebi:25235	chebi:37919		reaxys	3342108;	;formula	C10H12O5S
chebi:41593				(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chroman-6-ol		(2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL	InChI=1S/C28H31NO4/c1-19-25-18-23(31)10-13-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3/t19-,27-,28+/m1/s1	XPVKGTWRXBSJKO-LHXLBICKSA-N	C28H31NO4	C[C@H]1[C@@H]([C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CCCC2)cc1)c1ccc(O)cc1	(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}chroman-6-ol	445.55000				drugbank	DB07567;	;pdbechem	CM4;	;reaxys	10040687;	;formula	C28H31NO4
chebi:78507				mastoparan-AF		Ile-Asn-Leu-Lys-Ala-Ile-Ala-Ala-Leu-Ala-Lys-Lys-Leu-Phe-NH2	C72H127N19O15	MP-AF	L-isoleucyl-L-asparaginyl-L-leucyl-L-lysyl-L-alanyl-L-isoleucyl-L-alanyl-L-alanyl-L-leucyl-L-alanyl-L-lysyl-L-lysyl-L-valyl-LL-phenylalaninamide	CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	Mast cell degranulating peptide (Vespa affinis)	SBRZIHLYZVNBSC-HVXQVQMZSA-N	InChI=1S/C72H127N19O15/c1-15-41(9)56(77)70(104)89-54(37-55(76)92)69(103)88-53(35-39(5)6)68(102)85-48(28-20-23-31-73)64(98)80-46(14)63(97)91-58(42(10)16-2)72(106)82-43(11)60(94)79-44(12)62(96)87-52(34-38(3)4)67(101)81-45(13)61(95)83-49(29-21-24-32-74)65(99)84-50(30-22-25-33-75)66(100)90-57(40(7)8)71(105)86-51(59(78)93)36-47-26-18-17-19-27-47/h17-19,26-27,38-46,48-54,56-58H,15-16,20-25,28-37,73-75,77H2,1-14H3,(H2,76,92)(H2,78,93)(H,79,94)(H,80,98)(H,81,101)(H,82,106)(H,83,95)(H,84,99)(H,85,102)(H,86,105)(H,87,96)(H,88,103)(H,89,104)(H,90,100)(H,91,97)/t41-,42-,43-,44-,45-,46-,48-,49-,50-,51-,52-,53-,54-,56-,57-,58-/m0/s1	1498.89710		chebi:78506		pmid	22561066	21884742;	;formula	C72H127N19O15
chebi:92221				2-(4,6-dimethyl-2-pyrimidinyl)-4-[(4-fluorophenyl)thio]-5-methyl-3-pyrazolamine		329.397	InChI=1S/C16H16FN5S/c1-9-8-10(2)20-16(19-9)22-15(18)14(11(3)21-22)23-13-6-4-12(17)5-7-13/h4-8H,18H2,1-3H3	CC1=CC(=NC(=N1)N2C(=C(C(=N2)C)SC3=CC=C(C=C3)F)N)C	UHKSHIBWGZYKCL-UHFFFAOYSA-N	C16H16FN5S		chebi:35683		lincs	LSM-2266;	;formula	C16H16FN5S
chebi:53800				4-hydroxy-2-oxohexanoate		4-hydroxy-2-oxohexanoate	InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/p-1	145.13330	ALFQPWXBAWHVDP-UHFFFAOYSA-M	CCC(O)CC(=O)C([O-])=O	C6H9O4		chebi:59558	chebi:59835	chebi:35179	chebi:59836	chebi:58954		um-bbd_compid	c0206;	;kegg	C06762;	;formula	C6H9O4
chebi:69464				irciformonin F		InChI=1S/C26H36O7/c1-18(7-6-8-22-12-14-30-17-22)15-23(31-20(3)27)16-19(2)9-10-24(32-21(4)28)26(5)13-11-25(29)33-26/h7,12,14,16-17,23-24H,6,8-11,13,15H2,1-5H3/b18-7+,19-16+/t23-,24+,26-/m0/s1	C26H36O7	FKFCRXIWISWTQT-NEQWESOKSA-N	CC(=O)O[C@@H](C\\C(C)=C\\CCc1ccoc1)\\C=C(/C)CC[C@@H](OC(C)=O)[C@]1(C)CCC(=O)O1	(3E,6S,7E,11R)-1-(3-Furyl)-4,8-dimethyl-11-[(2S)-2-methyl-5-oxotetrahydro-2-furanyl]-3,7-undecadiene-6,11-diyl diacetate	460.55980		chebi:37668		pmid	21902186;	;formula	C26H36O7
chebi:107514				N-[4-(2,5-dimethoxyphenyl)-2-thiazolyl]-N-(2-oxolanylmethyl)cyclohexanecarboxamide		C23H30N2O4S	430.562	COC1=CC(=C(C=C1)OC)C2=CSC(=N2)N(CC3CCCO3)C(=O)C4CCCCC4	InChI=1S/C23H30N2O4S/c1-27-17-10-11-21(28-2)19(13-17)20-15-30-23(24-20)25(14-18-9-6-12-29-18)22(26)16-7-4-3-5-8-16/h10-11,13,15-16,18H,3-9,12,14H2,1-2H3	CUKWXDBNFZFYEG-UHFFFAOYSA-N		chebi:51681		lincs	LSM-18870;	;formula	C23H30N2O4S
chebi:128354				1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		C32H37F3N4O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	598.657	InChI=1S/C32H37F3N4O4/c1-21-17-39(22(2)20-40)30(41)16-24-15-27(37-31(42)36-26-7-5-4-6-8-26)13-14-28(24)43-29(21)19-38(3)18-23-9-11-25(12-10-23)32(33,34)35/h4-15,21-22,29,40H,16-20H2,1-3H3,(H2,36,37,42)/t21-,22+,29-/m1/s1	RRTIWHGSFRWPSK-UETOGOEVSA-N				lincs	LSM-39909;	;formula	C32H37F3N4O4
chebi:100515				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide		CN1C[C@@H](COC[C@@H]2[C@@H]1CC[C@H](O2)CC(=O)NC3CCC3)O	JDRFUATZRDBDCA-ZQDZILKHSA-N	InChI=1S/C16H28N2O4/c1-18-8-12(19)9-21-10-15-14(18)6-5-13(22-15)7-16(20)17-11-3-2-4-11/h11-15,19H,2-10H2,1H3,(H,17,20)/t12-,13-,14-,15+/m0/s1	C16H28N2O4	312.405				lincs	LSM-11889;	;formula	C16H28N2O4
chebi:80576				3'-Hydroxyropivacaine		290.40050	InChI=1S/C17H26N2O2/c1-4-10-19-11-6-5-7-14(19)17(21)18-16-12(2)8-9-15(20)13(16)3/h8-9,14,20H,4-7,10-11H2,1-3H3,(H,18,21)/t14-/m0/s1	CCCN1CCCC[C@H]1C(=O)Nc1c(C)ccc(O)c1C	C17H26N2O2	IXOVDWXTIIYVOJ-AWEZNQCLSA-N		chebi:22475		kegg	C16573;	;formula	C17H26N2O2
chebi:61037				beta-D-GlcpA-(1->3)-[beta-D-GlcpA-(1->3)-beta-D-GlcpNAc-(1->6)]-beta-D-GlcpNAc		beta-D-GlcA-(1->3)-[beta-D-GlcA-(1->3)-beta-D-GlcNAc-(1->6)]-beta-D-GlcNAc	InChI=1S/C28H44N2O23/c1-5(32)29-9-19(50-27-17(40)13(36)15(38)21(52-27)23(42)43)12(35)8(48-25(9)46)4-47-26-10(30-6(2)33)20(11(34)7(3-31)49-26)51-28-18(41)14(37)16(39)22(53-28)24(44)45/h7-22,25-28,31,34-41,46H,3-4H2,1-2H3,(H,29,32)(H,30,33)(H,42,43)(H,44,45)/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+,25-,26-,27-,28-/m1/s1	beta-D-glucuronosyl-(1->3)-[beta-D-glucuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucose	UYJPWNNYLJQYQA-SFRRIJOASA-N	776.64860	C28H44N2O23	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	beta-D-glucopyranuronosyl-(1->3)-[beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose				pmid	16164415;	;formula	C28H44N2O23
chebi:3925				Crotanecine		OCC1=CCN2C[C@@H](O)[C@@H](O)[C@@H]12	Crotanecine	171.194	InChI=1S/C8H13NO3/c10-4-5-1-2-9-3-6(11)8(12)7(5)9/h1,6-8,10-12H,2-4H2/t6-,7-,8-/m1/s1	VMWCRDCGNVMCGJ-BWZBUEFSSA-N	C8H13NO3				cas	5096-50-4;	;kegg	C10284;	;knapsack	C00002083;	;formula	C8H13NO3
chebi:104584				1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C28H43N5O6/c1-17-15-33(18(2)16-34)27(35)23-13-22(30-28(36)31-26-20(4)32-39-21(26)5)10-11-24(23)38-19(3)9-7-8-12-37-25(17)14-29-6/h10-11,13,17-19,25,29,34H,7-9,12,14-16H2,1-6H3,(H2,30,31,36)/t17-,18-,19+,25+/m0/s1	C28H43N5O6	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CNC	545.672	OIOMLIQJBPNRTR-PLGVSFSBSA-N		chebi:24995		lincs	LSM-15948;	;formula	C28H43N5O6
chebi:64849				glycyl-AMP		5'-O-[(2-glycyloxy)(hydroxy)phosphoryl]adenosine	InChI=1S/C12H17N6O8P/c13-1-6(19)26-27(22,23)24-2-5-8(20)9(21)12(25-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2,13H2,(H,22,23)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1	5'-O-[(2-aminoacetoxy)(hydroxy)phosphoryl]adenosine	5'-adenylic acid glycine anhydride	HROXHMRQKGGIFT-JJNLEZRASA-N	Glycyladenylate	NCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	C12H17N6O8P	glycyl adenylate	404.27250		chebi:37021		cas	35985-26-3;	;reaxys	65608;	;pmid	6315429	18399703	957670;	;formula	C12H17N6O8P;	;metacyc	CPD-9993
chebi:94076				2-[[[[(4-methoxy-3-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid ethyl ester		QAUPPVKWEBNZGM-UHFFFAOYSA-N	InChI=1S/C19H19N3O6S2/c1-3-28-18(24)15-11-5-4-6-14(11)30-17(15)21-19(29)20-16(23)10-7-8-13(27-2)12(9-10)22(25)26/h7-9H,3-6H2,1-2H3,(H2,20,21,23,29)	C19H19N3O6S2	449.504	CCOC(=O)C1=C(SC2=C1CCC2)NC(=S)NC(=O)C3=CC(=C(C=C3)OC)[N+](=O)[O-]		chebi:35618		lincs	LSM-4681;	;formula	C19H19N3O6S2
chebi:37107				7-methyl-3-oxooctanoic acid		172.22154	C9H16O3	HMJVYQBHXHOGRX-UHFFFAOYSA-N	7-methyl-3-oxooctanoic acid	InChI=1S/C9H16O3/c1-7(2)4-3-5-8(10)6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)	CC(C)CCCC(=O)CC(O)=O		chebi:47881		beilstein	4858725;	;formula	C9H16O3
chebi:26				(+)-iridodial lactol		OJGPEAXUHQRLNC-JZKKDOLYSA-N	168.23284	(1R,4aS,7S,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol	InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10+/m0/s1	[H][C@]12CC[C@H](C)[C@@]1([H])[C@H](O)OC=C2C	C10H16O2	(+)-Iridodial		chebi:38131		beilstein	1239016;	;kegg	C09804;	;formula	C10H16O2;	;lipid_maps_instance	LMPR0102070017;	;cas	550-45-8;	;reaxys	1239016;	;knapsack	C00003085
chebi:121929				N'-[(2,5-dimethyl-1-phenyl-3-pyrrolyl)methylideneamino]-N-(2-pyridinylmethyl)oxamide		375.425	C21H21N5O2	ICMOKENNPRPTOP-UHFFFAOYSA-N	InChI=1S/C21H21N5O2/c1-15-12-17(16(2)26(15)19-9-4-3-5-10-19)13-24-25-21(28)20(27)23-14-18-8-6-7-11-22-18/h3-13H,14H2,1-2H3,(H,23,27)(H,25,28)	CC1=CC(=C(N1C2=CC=CC=C2)C)C=NNC(=O)C(=O)NCC3=CC=CC=N3		chebi:22475		lincs	LSM-33372;	;formula	C21H21N5O2
chebi:96395				N-[[(4S,5S)-8-[2-(4-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)F)O[C@@H]1CN(C)C(=O)C)[C@H](C)CO	C25H29FN2O5S	InChI=1S/C25H29FN2O5S/c1-17-14-28(18(2)16-29)34(31,32)25-12-9-21(6-5-20-7-10-22(26)11-8-20)13-23(25)33-24(17)15-27(4)19(3)30/h7-13,17-18,24,29H,14-16H2,1-4H3/t17-,18+,24+/m0/s1	488.574	AHLJWBISIVXZIU-HOOSLVGPSA-N				lincs	LSM-7774;	;formula	C25H29FN2O5S
chebi:83518				4,5-dichloro-2-n-octyl-3(2H)-isothiazolone		4,5-dichloro-2-octyl-1,2-thiazol-3(2H)-one	CCCCCCCCn1sc(Cl)c(Cl)c1=O	282.23000	InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3	PORQOHRXAJJKGK-UHFFFAOYSA-N	dichlorooctylisothiazolinone	DCOIT	Kathon 930	C11H17Cl2NOS				cas	64359-81-5;	;patent	US2010256204	NZ524752;	;reaxys	1110842;	;formula	C11H17Cl2NOS;	;pmid	24850171
chebi:22930				bromoamino acid				chebi:24470		formula	
chebi:52679				5-alkylresorcinol		109.10270	C6H5O2R	5-alkylbenzene-1,3-diol	Oc1cc(O)cc([*])c1				formula	C6H5O2R
chebi:15534		chebi:14685	chebi:7743	chebi:25668		oleoyl-CoA		(9Z)-Octadecenoyl-CoA	S-[(9Z)-octadec-9-enoyl]-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z)-octadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	cis-9-octadecenoyl-CoA	Oleoyl-CoA	XDUHQPOXLUAVEE-BPMMELMSSA-N	(9Z)-octadec-9-enoyl-CoA	S-Oleoylcoenzyme A	InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11-/t28-,32-,33-,34+,38-/m1/s1	S-[(9Z)-octadec-9-enoyl]-CoA	1031.98148	cis-Delta(9)-octadecenoyl-CoA	cis-Delta(9)-octadecenoyl-coenzyme A	CCCCCCCC\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C39H68N7O17P3S	cis-9-octadecenoyl-coenzyme A	S-oleoyl-CoA	Oleoyl-coenzyme A	(9Z)-octadec-9-enoyl-coenzyme A		chebi:51006		kegg	C00510;	;hmdb	HMDB01322;	;formula	C39H68N7O17P3S;	;cas	1716-06-9;	;reaxys	604341;	;pmid	11500518	15604682	9751207
chebi:57576				2,3-dihydroxy-2,3-dihydrobenzoate		5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate	155.12810	OC1C=CC=C(C1O)C([O-])=O	InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1	C7H7O4	INCSWYKICIYAHB-UHFFFAOYSA-M		chebi:36059		formula	C7H7O4
chebi:111385				2-(2-bromo-4-chlorophenoxy)-N-cyclohexyl-N-methylacetamide		DRPOZNLZQKKDCT-UHFFFAOYSA-N	C15H19BrClNO2	CN(C1CCCCC1)C(=O)COC2=C(C=C(C=C2)Cl)Br	360.674	InChI=1S/C15H19BrClNO2/c1-18(12-5-3-2-4-6-12)15(19)10-20-14-8-7-11(17)9-13(14)16/h7-9,12H,2-6,10H2,1H3		chebi:35618		lincs	LSM-22841;	;formula	C15H19BrClNO2
chebi:89385				PG(18:1(11Z)/18:3(6Z,9Z,12Z))		771.014	GPG(18:1n7/18:3n6)	GPG(18:1/18:3)	1-(11Z-Octadecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-glycerol)	Phosphatidylglycerol(18:1n7/18:3n6)	Phosphatidylglycerol(18:1w7/18:3w6)	GPG(36:4)	C42H75O10P	InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,24,26,39-40,43-44H,3-11,16-17,19,21-23,25,27-38H2,1-2H3,(H,47,48)/b14-12-,15-13-,20-18-,26-24-/t39-,40+/m0/s1	[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid	PG(18:1n7/18:3n6)	PG(18:1/18:3)	1-Vaccenoyl-2-gamma-linolenoyl-sn-glycero-3-phosphoglycerol	PG(18:1w7/18:3w6)	Phosphatidylglycerol(36:4)	PG(36:4)	Phosphatidylglycerol(18:1/18:3)	GPG(18:1w7/18:3w6)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	VSRGIKGINQIKBO-FJNFSWOHSA-N	1-Vaccenoyl-2-g-linolenoyl-sn-glycero-3-phosphoglycerol		chebi:17517		hmdb	HMDB10621;	;pmid	20671299;	;formula	C42H75O10P
chebi:108082				3-[3-(1,3-dioxo-2-benzo[de]isoquinolinyl)propylthio]propanoic acid		343.399	C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCSCCC(=O)O	C18H17NO4S	GTKXGZUMBCLIJE-UHFFFAOYSA-N	InChI=1S/C18H17NO4S/c20-15(21)8-11-24-10-3-9-19-17(22)13-6-1-4-12-5-2-7-14(16(12)13)18(19)23/h1-2,4-7H,3,8-11H2,(H,20,21)				lincs	LSM-19459;	;formula	C18H17NO4S
chebi:37937				bethanidine		betanidina	InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)	C10H15N3	NIVZHWNOUVJHKV-UHFFFAOYSA-N	betanidine	1-benzyl-2,3-dimethylguanidine	betanidinum	CN\\C(NCc1ccccc1)=N/C	177.24632	N,N'-dimethyl-N''-(phenylmethyl)-guanidine				wikipedia	Bethanidine;	;cas	55-73-2;	;formula	C10H15N3;	;drugbank	DB00217;	;beilstein	2092860	2937259	2088068;	;patent	GB1111564	GB1084461	US3168562
chebi:95756				3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		477.558	InChI=1S/C22H35N7O5/c1-14-9-29(15(2)12-30)20(31)7-6-8-28-10-18(24-26-28)13-33-19(14)11-27(5)22(32)23-21-16(3)25-34-17(21)4/h10,14-15,19,30H,6-9,11-13H2,1-5H3,(H,23,32)/t14-,15+,19-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)N=N2)[C@H](C)CO	ZMFVFBQYBHAIKE-KHYOSLBOSA-N	C22H35N7O5		chebi:24995		lincs	LSM-7135;	;formula	C22H35N7O5
chebi:32727				tryptophanate		tryptophanate	203.21732	2-amino-3-(1H-indol-3-yl)propanoate	NC(Cc1c[nH]c2ccccc12)C([O-])=O	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p-1	tryptophan anion	trp(-)	QIVBCDIJIAJPQS-UHFFFAOYSA-M	C11H11N2O2		chebi:33558		beilstein	4144997;	;gmelin	331342;	;formula	C11H11N2O2;	;reaxys	4144998
chebi:127527				(2S)-2-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	C28H37N3O6S	OJORFHMACFRWQB-BUEREQSYSA-N	543.677	InChI=1S/C28H37N3O6S/c1-20-15-31(21(2)18-32)38(33,34)28-11-9-22(7-6-12-29(3)4)13-26(28)37-27(20)17-30(5)16-23-8-10-24-25(14-23)36-19-35-24/h8-11,13-14,20-21,27,32H,12,15-19H2,1-5H3/t20-,21+,27+/m1/s1				lincs	LSM-39085;	;formula	C28H37N3O6S
chebi:51935				BODIPY TR methyl ester		438.25500	InChI=1S/C22H17BF2N2O3S/c1-29-22(28)14-30-18-8-4-15(5-9-18)19-10-6-16-13-17-7-11-20(21-3-2-12-31-21)27(17)23(24,25)26(16)19/h2-13H,14H2,1H3	HQMDVGPFFTVIIE-UHFFFAOYSA-N	CellTrace BODIPY TR methyl ester	C22H17BF2N2O3S	difluoro{methyl [4-(2-{[5-(thiophen-2-yl)-1H-pyrrol-2-yl-kappaN]methylene}-2H-pyrrol-5-yl-kappaN)phenoxy]acetatato}boron	COC(=O)COc1ccc(cc1)C1=[N+]2C(C=C1)=Cc1ccc(-c3cccs3)n1[B-]2(F)F		chebi:25248		formula	C22H17BF2N2O3S
chebi:121420				1-amino-2-(4-bromophenyl)-4,5-dihydro-3aH-pyrrolo[1,2-a]quinolin-3-one		SOAYNLAFYDGCPV-UHFFFAOYSA-N	InChI=1S/C18H15BrN2O/c19-13-8-5-12(6-9-13)16-17(22)15-10-7-11-3-1-2-4-14(11)21(15)18(16)20/h1-6,8-9,15H,7,10,20H2	C1CC2=CC=CC=C2N3C1C(=O)C(=C3N)C4=CC=C(C=C4)Br	355.229	C18H15BrN2O				lincs	LSM-32863;	;formula	C18H15BrN2O
chebi:68133				hydrangenol 8-O-beta-D-glucopyranoside		InChI=1S/C21H22O9/c22-9-15-17(24)18(25)19(26)21(30-15)29-13-3-1-2-11-8-14(28-20(27)16(11)13)10-4-6-12(23)7-5-10/h1-7,14-15,17-19,21-26H,8-9H2/t14?,15-,17-,18+,19-,21-/m1/s1	3-(4-hydroxyphenyl)-1-oxo-3,4-dihydro-1H-isochromen-8-yl beta-D-glucopyranoside	OC[C@H]1O[C@@H](Oc2cccc3CC(OC(=O)c23)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	IKTPWMTZNXOEIV-VRKGAULQSA-N	C21H22O9	418.39400		chebi:22798		pmid	21650157;	;formula	C21H22O9;	;reaxys	100204
chebi:102727				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-phenyl-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		LSVFVIWAXGKISN-IZBJGVDFSA-N	InChI=1S/C23H26F3N3O3/c1-27(2)22(32)20-17(13-30)16-12-29-18(19(16)28(20)11-10-23(24,25)26)9-8-15(21(29)31)14-6-4-3-5-7-14/h3-9,16-17,19-20,30H,10-13H2,1-2H3/t16-,17-,19+,20-/m1/s1	449.467	C23H26F3N3O3	CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@H]2N1CCC(F)(F)F)CO				lincs	LSM-14073;	;formula	C23H26F3N3O3
chebi:51937				butyronitrile		CCCC#N	KVNRLNFWIYMESJ-UHFFFAOYSA-N	C4H7N	InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3	1-Cyanopropane	Butyric acid nitrile	butanenitrile	propyl cyanide	69.10512	n-butyronitrile	n-propyl cyanide	n-Butanitrile		chebi:80291		wikipedia	Butyronitrile;	;beilstein	1361452;	;formula	C4H7N;	;cas	109-74-0;	;metacyc	CPD-12327;	;pmid	23919523	24533637	21702510;	;reaxys	1361452
chebi:63126				IlePsi[(E)-CH=CH]Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		1579.70330	(2R,3E,5S,6S)-5-amino-2,6-dimethyloct-3-enoylglycyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	CC[C@H](C)[C@H](N)\\C=C\\[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O	InChI=1S/C69H110N16O26/c1-5-35(2)40(72)18-16-36(3)60(100)74-30-52(91)80-46(28-38-12-7-6-8-13-38)66(106)82-42(19-17-39(29-71)110-69-59(99)58(98)57(97)48(34-86)111-69)62(102)76-32-50(89)78-44(21-24-54(93)94)64(104)81-43(20-23-49(73)88)63(103)77-33-53(92)85-27-11-15-47(85)67(107)83-41(14-9-10-26-70)61(101)75-31-51(90)79-45(22-25-55(95)96)65(105)84-56(37(4)87)68(108)109/h6-8,12-13,16,18,35-37,39-48,56-59,69,86-87,97-99H,5,9-11,14-15,17,19-34,70-72H2,1-4H3,(H2,73,88)(H,74,100)(H,75,101)(H,76,102)(H,77,103)(H,78,89)(H,79,90)(H,80,91)(H,81,104)(H,82,106)(H,83,107)(H,84,105)(H,93,94)(H,95,96)(H,108,109)/b18-16+/t35-,36+,37+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48+,56-,57-,58-,59+,69+/m0/s1	C69H110N16O26	IlePsi[(E)-CH=CH]AlaGlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr	GHZCLQJFCQPYGD-YMSBAEHCSA-N		chebi:24396		pmid	21766871;	;formula	C69H110N16O26
chebi:74931				tetracenomycin F1(1-)		365.31300	C20H13O7	BJSNGVYBQJIGRT-UHFFFAOYSA-M	InChI=1S/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27)/p-1	tetracenomycin F1	Cc1c(C([O-])=O)c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12	3,8,10,12-tetrahydroxy-1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylate		chebi:36059		formula	C20H13O7
chebi:50773				2-decaprenyl-6-methoxy-1,4-benzoquinone		POYJNCVGTDCCPK-RDSVHMIISA-N	C57H86O3	2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-6-methoxycyclohexa-2,5-diene-1,4-dione	COC1=CC(=O)C=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O	InChI=1S/C57H86O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+	819.29094		chebi:35795		beilstein	2688027;	;formula	C57H86O3
chebi:62171				alpha-D-ManpAc-(1-P-6)-alpha-D-ManpAc		CC(=O)N[C@@H]1[C@@H](O)O[C@H](COP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@@H]1O	C16H29N2O14P	InChI=1S/C16H29N2O14P/c1-5(20)17-9-13(24)12(23)8(30-15(9)26)4-29-33(27,28)32-16-10(18-6(2)21)14(25)11(22)7(3-19)31-16/h7-16,19,22-26H,3-4H2,1-2H3,(H,17,20)(H,18,21)(H,27,28)/t7-,8-,9+,10+,11-,12-,13-,14-,15+,16-/m1/s1	BNAATENPQZWFRM-NLQGBTQESA-N	N-acetyl-alpha-D-mannosaminyl-(1-P-6)-N-acetyl-alpha-D-mannosamine	alpha-D-ManAc-(1-P-6)-alpha-D-ManAc	504.38020				pmid	12355530;	;formula	C16H29N2O14P
chebi:132535				alkylacylglycero-3-phosphoglycerol(1-)		274.001	*OCC(COP(OCC(CO)O)(=O)[O-])O*	C6H12O8PR2				formula	C6H12O8PR2
chebi:29844				arsinous acid		AsH3O	H2AsOH	[AsH2(OH)]	[H]O[As]([H])[H]	YCIGZDYVFLDJHX-UHFFFAOYSA-N	HAsH2O	dihydridohydroxidoarsenic	arsinous acid	InChI=1S/AsH3O/c1-2/h2H,1H2	93.94482				cas	25400-21-9;	;gmelin	719260;	;formula	AsH3O
chebi:83796				3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid		HPKHSOHEPOWJGC-DQUFGQPPSA-N	C22H30O4	3-hydroxy-9-oxo-9,10-seco-23,24-bisnor-chola-1,3,5(10)-trien-22-oic acid	358.47120	C[C@@H]([C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(O)=O	(2S)-2-{(1R,3aS,4S,7aS)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-5-oxooctahydro-1H-inden-1-yl}propanoic acid	3-hydroxy-9-oxo-9,10-seco-23,24-dinor-1,3,5(10)-cholatrienoic acid	InChI=1S/C22H30O4/c1-13-4-6-16(23)12-15(13)5-7-17-19-9-8-18(14(2)21(25)26)22(19,3)11-10-20(17)24/h4,6,12,14,17-19,23H,5,7-11H2,1-3H3,(H,25,26)/t14-,17-,18+,19-,22+/m0/s1		chebi:35983	chebi:47836		pmid	21987574	24244004;	;formula	C22H30O4
chebi:69338				graveolide		(3aR,4aS,7aS,8R,9aS)-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione	C15H20O3	DCKYPAZZUYXYTC-SCGWIAOYSA-N	248.31750	InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1	C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1CCC2=O		chebi:3992	chebi:37581	chebi:37667		reaxys	4785233;	;formula	C15H20O3;	;pmid	21894898
chebi:44351				N-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]-L-phenylalanin-N-\{(1S)-1-[(E)-2-(phenylsulfonyl)ethenyl]butyl\}amide		4-MORPHOLIN-4-YL-PIPERIDINE-1-CARBOXYLIC ACID [1-(3-BENZENESULFONYL-1-PROPYL-ALLYLCARBAMOYL)-2-PHENYLETHYL]-AMIDE	582.75514	Nalpha-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]-N-{(1S)-1-[(E)-2-(phenylsulfonyl)ethenyl]butyl}-L-phenylalaninamide	OFBHNKJTHNHXQT-NDBKYUKGSA-N	[H]N(C(=O)N1C([H])([H])C([H])([H])C([H])(N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])C([H])([H])C1([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(\\[H])=C(/[H])S(=O)(=O)c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	C31H42N4O5S	InChI=1S/C31H42N4O5S/c1-2-9-26(16-23-41(38,39)28-12-7-4-8-13-28)32-30(36)29(24-25-10-5-3-6-11-25)33-31(37)35-17-14-27(15-18-35)34-19-21-40-22-20-34/h3-8,10-13,16,23,26-27,29H,2,9,14-15,17-22,24H2,1H3,(H,32,36)(H,33,37)/b23-16+/t26-,29-/m0/s1				pdbechem	MYP;	;formula	C31H42N4O5S
chebi:119550				1-[[(4R,5R)-8-(2-cyclopentylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@H](C)CO	CROBQSVNIOLQSN-DVHCVUMVSA-N	InChI=1S/C29H35F2N3O5S/c1-19-16-34(20(2)18-35)40(37,38)28-13-10-22(9-8-21-6-4-5-7-21)14-26(28)39-27(19)17-33(3)29(36)32-25-15-23(30)11-12-24(25)31/h10-15,19-21,27,35H,4-7,16-18H2,1-3H3,(H,32,36)/t19-,20-,27+/m1/s1	C29H35F2N3O5S	575.669				lincs	LSM-30997;	;formula	C29H35F2N3O5S
chebi:104776				N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C28H44F3N3O5	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	IUWUHICBQVKRRR-QTDDQOEGSA-N	InChI=1S/C28H44F3N3O5/c1-19-16-34(20(2)18-35)27(37)23-15-22(32(4)5)10-11-24(23)39-21(3)9-7-8-14-38-25(19)17-33(6)26(36)12-13-28(29,30)31/h10-11,15,19-21,25,35H,7-9,12-14,16-18H2,1-6H3/t19-,20-,21-,25-/m1/s1	559.662		chebi:24995		lincs	LSM-16139;	;formula	C28H44F3N3O5
chebi:74700				Met-beta-Ala		C8H16N2O3S	ANKIAKMHIAGBNN-LURJTMIESA-N	CSCC[C@H](N)C(=O)NCCC(O)=O	L-Met-beta-Ala	L-methionyl-beta-alanine	220.28900	InChI=1S/C8H16N2O3S/c1-14-5-3-6(9)8(13)10-4-2-7(11)12/h6H,2-5,9H2,1H3,(H,10,13)(H,11,12)/t6-/m0/s1	methionyl-beta-alanine		chebi:46761		reaxys	9053143;	;formula	C8H16N2O3S
chebi:115908				N-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CNRVBXYBTSVRFK-SXGZJXTBSA-N	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C	C22H33N3O5	InChI=1S/C22H33N3O5/c1-7-21(27)23-17-8-9-19-18(10-17)22(28)24(5)12-20(29-6)14(2)11-25(16(4)26)15(3)13-30-19/h8-10,14-15,20H,7,11-13H2,1-6H3,(H,23,27)/t14-,15-,20+/m1/s1	419.515		chebi:24995		lincs	LSM-27365;	;formula	C22H33N3O5
chebi:104927				2-[[2-(2-cyanophenoxy)-1-oxoethyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylic acid ethyl ester		C23H27N3O4S	441.545	CCOC(=O)C1=C(SC2=C1CC(NC2(C)C)(C)C)NC(=O)COC3=CC=CC=C3C#N	FKOCGWKIXOGBBA-UHFFFAOYSA-N	InChI=1S/C23H27N3O4S/c1-6-29-21(28)18-15-11-22(2,3)26-23(4,5)19(15)31-20(18)25-17(27)13-30-16-10-8-7-9-14(16)12-24/h7-10,26H,6,11,13H2,1-5H3,(H,25,27)				lincs	LSM-16290;	;formula	C23H27N3O4S
chebi:121261				2-[8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-1-purinyl]acetic acid methyl ester		CN1C2=C(C(=O)N(C1=O)CC(=O)OC)N(C(=N2)Br)CC3=CC=CC=C3Cl	XXGAOTSQBKOYBL-UHFFFAOYSA-N	C16H14BrClN4O4	441.664	InChI=1S/C16H14BrClN4O4/c1-20-13-12(14(24)22(16(20)25)8-11(23)26-2)21(15(17)19-13)7-9-5-3-4-6-10(9)18/h3-6H,7-8H2,1-2H3		chebi:46874		lincs	LSM-32704;	;formula	C16H14BrClN4O4
chebi:117074				2-(4-bromophenyl)-1-[4-(2-pyridinyl)-1-piperazinyl]ethanone		WBYSBLWOYOWNTM-UHFFFAOYSA-N	360.248	C1CN(CCN1C2=CC=CC=N2)C(=O)CC3=CC=C(C=C3)Br	C17H18BrN3O	InChI=1S/C17H18BrN3O/c18-15-6-4-14(5-7-15)13-17(22)21-11-9-20(10-12-21)16-3-1-2-8-19-16/h1-8H,9-13H2				lincs	LSM-28521;	;formula	C17H18BrN3O
chebi:93694				5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid		236.264	LJMFGBZVIQCIAV-UHFFFAOYSA-N	C13H16O4	InChI=1S/C13H16O4/c1-13(2)7-6-8-10(17-13)5-4-9(12(14)15)11(8)16-3/h4-5H,6-7H2,1-3H3,(H,14,15)	CC1(CCC2=C(O1)C=CC(=C2OC)C(=O)O)C				lincs	LSM-4177;	;formula	C13H16O4
chebi:57658		chebi:61105		1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate(5-)		[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC([*])=O	543.13870	1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate pentaanion	C11H14O19P3R2	1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate	1,2-diacyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)		chebi:62643	chebi:83191		formula	C11H14O19P3R2
chebi:109166				2-[(4-methoxyphenyl)hydrazinylidene]-5,5-dimethylcyclohexane-1,3-dione		C15H18N2O3	274.316	QBZKKBNWRSLLRY-UHFFFAOYSA-N	CC1(CC(=O)C(=NNC2=CC=C(C=C2)OC)C(=O)C1)C	InChI=1S/C15H18N2O3/c1-15(2)8-12(18)14(13(19)9-15)17-16-10-4-6-11(20-3)7-5-10/h4-7,16H,8-9H2,1-3H3		chebi:51683		lincs	LSM-20563;	;formula	C15H18N2O3
chebi:3681				Chrysanthenone		CC1=CCC2C(=O)C1C2(C)C	IECBDTGWSQNQID-UHFFFAOYSA-N	C10H14O	InChI=1S/C10H14O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-8H,5H2,1-3H3	150.218	Chrysanthenone				cas	473-06-3;	;kegg	C09843;	;knapsack	C00003032;	;formula	C10H14O
chebi:133538				L-lysine zwitterion		146.188	Lys	C6H14N2O2	(2S)-6-amino-2-azaniumylhexanoate	L-lysine	lysine zwitterion	KDXKERNSBIXSRK-YFKPBYRVSA-N	InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1	[O-]C([C@H](CCCCN)[NH3+])=O		chebi:59869		formula	C6H14N2O2
chebi:90359				3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-monododecanoyl-sn-glycerol		[C@H]1(O)[C@@H](OC[C@H]2O[C@H]([C@@H]([C@H]([C@H]2O)O)O)OC[C@@H](CO*)O*)O[C@H](CO)[C@@H]([C@@H]1O)O	598.6775	C27H50O14	dodecanoyl-3-O-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol	3-[alpha-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl]-monododecanoyl-sn-glycerol				formula	C27H50O14
chebi:92016				2-(1H-benzimidazol-2-ylmethoxymethyl)-1H-benzimidazole		C16H14N4O	InChI=1S/C16H14N4O/c1-2-6-12-11(5-1)17-15(18-12)9-21-10-16-19-13-7-3-4-8-14(13)20-16/h1-8H,9-10H2,(H,17,18)(H,19,20)	278.309	ARJVRZCHBXVMAC-UHFFFAOYSA-N	C1=CC=C2C(=C1)NC(=N2)COCC3=NC4=CC=CC=C4N3				lincs	LSM-1989;	;formula	C16H14N4O
chebi:112191				4-[5-amino-3-oxo-4-(4-oxo-1H-quinazolin-2-yl)-2H-pyrrol-1-yl]benzoic acid ethyl ester		CCOC(=O)C1=CC=C(C=C1)N2CC(=O)C(=C2N)C3=NC(=O)C4=CC=CC=C4N3	C21H18N4O4	KWBFCIXYDGLRJK-UHFFFAOYSA-N	390.393	InChI=1S/C21H18N4O4/c1-2-29-21(28)12-7-9-13(10-8-12)25-11-16(26)17(18(25)22)19-23-15-6-4-3-5-14(15)20(27)24-19/h3-10H,2,11,22H2,1H3,(H,23,24,27)		chebi:23763		lincs	LSM-23603;	;formula	C21H18N4O4
chebi:76496				(3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA(4-)		(R)-3-hydroxy-(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-coenzyme A(4-)	LWQPMSHNJXBNDV-JAGNYNQQSA-J	(3R)-hydroxy-(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA	1202.18700	(R)-3-hydroxy-(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4-)	InChI=1S/C51H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,37-40,44-46,50,59,62-63H,4,7,10,13,16,19,22-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t39-,40-,44-,45-,46+,50-/m1/s1	(3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-coenzyme A(4-)	C51H78N7O18P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriaconta-12,15,18,21,24,27-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:57319	chebi:65102		formula	C51H78N7O18P3S
chebi:126711				LSM-38274		RRYDRTATJZLKKF-WCRBZPEASA-N	InChI=1S/C22H23F3N2/c1-2-5-15-8-10-16(11-9-15)21-19-12-26-13-20(21)27(19)14-17-6-3-4-7-18(17)22(23,24)25/h2-11,19-21,26H,12-14H2,1H3/t19-,20+,21?	C22H23F3N2	CC=CC1=CC=C(C=C1)C2[C@H]3CNC[C@@H]2N3CC4=CC=CC=C4C(F)(F)F	372.427				lincs	LSM-38274;	;formula	C22H23F3N2
chebi:84876				ethyl (8Z,11Z,14Z,17Z)-icosatetraenoate		332.52000	InChI=1S/C22H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-	C22H36O2	(all Z) Ethyl 8,11,14,17-eicosatetraenoate	ethyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	all-cis-ethyl 8,11,14,17-icosatetraenoate	ethyl (8Z,11Z,14Z,17Z)-eicosa-8,11,14,17-tetraenoate	LKBDTOYINRNCSY-AFSLFLIVSA-N	CCOC(=O)CCCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	ethyl (8Z,11Z,14Z,17Z)-eicosatetraenoate		chebi:13209		cas	123940-93-2;	;formula	C22H36O2
chebi:121814				N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-furanyl)-2-propenamide		InChI=1S/C11H11N3O2S/c1-2-10-13-14-11(17-10)12-9(15)6-5-8-4-3-7-16-8/h3-7H,2H2,1H3,(H,12,14,15)	LSBYIDOKZSKXHL-UHFFFAOYSA-N	C11H11N3O2S	249.290	CCC1=NN=C(S1)NC(=O)C=CC2=CC=CO2				lincs	LSM-33257;	;formula	C11H11N3O2S
chebi:27023				toluene-4-sulfonate		4-toluenesulfonate	4-toluene sulfonate	p-toluenesulfonate	tosylate	4-methylbenzenesulfonic acid, ion(1-)	171.19400	InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1	C7H7O3S	JOXIMZWYDAKGHI-UHFFFAOYSA-M	4-methylbenzenesulfonate	toluene-4-sulfonate	Cc1ccc(cc1)S([O-])(=O)=O	p-toluene sulfonate		chebi:22713		cas	16722-51-3;	;um-bbd_compid	c0301;	;beilstein	1569490;	;gmelin	327129;	;formula	C7H7O3S
chebi:34440				4-nonylphenol		4-n-Nonylphenol	p-n-Nonylphenol	C15H24O	para Nonyl phenol	220.35046	IGFHQQFPSIBGKE-UHFFFAOYSA-N	4-Nonylphenol	InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3	4-nonylphenol	CCCCCCCCCc1ccc(O)cc1	p-Nonylphenol				lincs	LSM-19987;	;kegg	C14550;	;hmdb	HMDB38982;	;formula	C15H24O;	;cas	104-40-5;	;pmid	24805085	18506497	22133150	21823570;	;reaxys	2047450
chebi:63245				3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione		C19H24O3	300.39210	9,10-secoandrosta-1,3,5(10)-triene-9,17-dione, 3-hydroxy-	3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione	ZWXONJFCJAGEBA-RRSHCKCTSA-N	[H][C@@]12CCC(=O)[C@@]1(C)CCC(=O)C2CCc1cc(O)ccc1C	InChI=1S/C19H24O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,20H,4,6-10H2,1-2H3/t15?,16-,19-/m0/s1	secophenol	(8xi)-3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione	3-hydroxy-9,10-seconandrosta-1,3,5(10)-triene-9,17-dione		chebi:3992		cas	2394-69-6;	;pmid	20448045;	;formula	C19H24O3
chebi:106488				N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		VNWCVAVKLIIMGX-JXQFQVJHSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)C	489.630	C25H35N3O5S	InChI=1S/C25H35N3O5S/c1-17-7-10-21(11-8-17)34(30,31)26-20-9-12-23-22(13-20)25(29)28(5)15-24(32-6)18(2)14-27(4)19(3)16-33-23/h7-13,18-19,24,26H,14-16H2,1-6H3/t18-,19-,24-/m0/s1		chebi:24995		lincs	LSM-17846;	;formula	C25H35N3O5S
chebi:78865				hexacosenoic acid		hexacosenoic acids		chebi:27283	chebi:59202	chebi:25413	chebi:53339		formula	
chebi:86654				H c G		C21H22O6	CC1=CC=2C(COC(C)=O)C(C3=CC=C(C=C3)OC(C)=O)OC2C(=C1)OC	370.141638424	InChI=1S/C21H22O6/c1-12-9-17-18(11-25-13(2)22)20(27-21(17)19(10-12)24-4)15-5-7-16(8-6-15)26-14(3)23/h5-10,18,20H,11H2,1-4H3	TXMUXOWVTOEAAA-UHFFFAOYSA-N				formula	C21H22O6
chebi:33124				oxidophosphorus(1+)		OP	[O+]#P	46.97316	OWAFMGZRZPLCGM-UHFFFAOYSA-N	PO(+)	oxidophosphorus(1+)	InChI=1S/OP/c1-2/q+1				gmelin	48948;	;formula	OP
chebi:125772				LSM-37341		GMPJODBFNFLBBI-JAXLGGSGSA-N	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4	412.504	InChI=1S/C22H24N2O4S/c1-2-6-16-9-11-17(12-10-16)22-19-13-23(14-21(26)24(19)20(22)15-25)29(27,28)18-7-4-3-5-8-18/h2-12,19-20,22,25H,13-15H2,1H3/t19-,20-,22+/m0/s1	C22H24N2O4S				lincs	LSM-37341;	;formula	C22H24N2O4S
chebi:118325				N-[(2R,3S,6S)-6-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridinecarboxamide		C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC(=CC=C2)F)CO)NC(=O)C3=CC=CC=N3	BVWTUHQTVRXDSV-LNLFQRSKSA-N	C21H24FN3O4	401.432	InChI=1S/C21H24FN3O4/c22-15-5-3-4-14(10-15)12-24-20(27)11-16-7-8-17(19(13-26)29-16)25-21(28)18-6-1-2-9-23-18/h1-6,9-10,16-17,19,26H,7-8,11-13H2,(H,24,27)(H,25,28)/t16-,17-,19-/m0/s1				lincs	LSM-29774;	;formula	C21H24FN3O4
chebi:52486				dehydroabietadienol		Dehydroabietol	abieta-8,11,13-trien-18-ol	C20H30O	Dehydroabeityl alcohol	286.45160	Dehydroabietinol	[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methanol	[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)CO)C(C)C	WSKGRAGZAQRSED-SLFFLAALSA-N	InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3/t18-,19-,20+/m0/s1				cas	3772-55-2;	;beilstein	2563914;	;formula	C20H30O
chebi:123359				2-[[3-(methylthio)-1,2,4-thiadiazol-5-yl]thio]acetic acid (4-acetamidophenyl) ester		C13H13N3O3S3	355.459	WYXLBPTZZJUUSF-UHFFFAOYSA-N	CC(=O)NC1=CC=C(C=C1)OC(=O)CSC2=NC(=NS2)SC	InChI=1S/C13H13N3O3S3/c1-8(17)14-9-3-5-10(6-4-9)19-11(18)7-21-13-15-12(20-2)16-22-13/h3-6H,7H2,1-2H3,(H,14,17)		chebi:36054		lincs	LSM-34801;	;formula	C13H13N3O3S3
chebi:103659				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		602.806	PLFJTCJSGHSPAZ-UBRKHCEVSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	C33H54N4O6	InChI=1S/C33H54N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24+,25+,30-/m1/s1		chebi:24995		lincs	LSM-15003;	;formula	C33H54N4O6
chebi:102689				(3R,6aR,8S,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		InChI=1S/C26H32FN3O6/c1-34-23-5-3-2-4-17(23)13-28-25(32)12-21-10-11-22-24(36-21)16-35-15-20(31)14-30(22)26(33)29-19-8-6-18(27)7-9-19/h2-9,20-22,24,31H,10-16H2,1H3,(H,28,32)(H,29,33)/t20-,21+,22-,24+/m1/s1	501.548	COC1=CC=CC=C1CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)NC4=CC=C(C=C4)F)O	C26H32FN3O6	ADXBMBRYFBFALA-GBAAUQCPSA-N				lincs	LSM-14036;	;formula	C26H32FN3O6
chebi:104769				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C32H47N5O6	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	InChI=1S/C32H47N5O6/c1-21(2)34-32(41)36(6)19-29-22(3)18-37(23(4)20-38)31(40)27-17-26(35-30(39)25-12-14-33-15-13-25)10-11-28(27)43-24(5)9-7-8-16-42-29/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H,34,41)(H,35,39)/t22-,23-,24+,29+/m0/s1	597.747	SEDRIVHSDUVLLE-PHBCIFJZSA-N		chebi:24995		lincs	LSM-16132;	;formula	C32H47N5O6
chebi:129669				(6R,7S,8S)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C24H25N3O3	InChI=1S/C24H25N3O3/c1-2-3-4-6-17-8-10-18(11-9-17)23-20-14-26(15-22(29)27(20)21(23)16-28)24(30)19-7-5-12-25-13-19/h5,7-13,20-21,23,28H,2-3,14-16H2,1H3/t20-,21+,23-/m0/s1	CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CN=CC=C4	403.475	GFTMAWDXPFZQQI-XJUOHMSHSA-N				lincs	LSM-41220;	;formula	C24H25N3O3
chebi:93656				(4-methylphenyl)-(10-phenothiazinyl)methanone		CC1=CC=C(C=C1)C(=O)N2C3=CC=CC=C3SC4=CC=CC=C42	C20H15NOS	InChI=1S/C20H15NOS/c1-14-10-12-15(13-11-14)20(22)21-16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)21/h2-13H,1H3	317.406	BXCIQPXSBSOIQX-UHFFFAOYSA-N				lincs	LSM-4129;	;formula	C20H15NOS
chebi:83830				(S)-enilconazole		Clc1ccc([C@@H](Cn2ccnc2)OCC=C)c(Cl)c1	(S)-imazalil	InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2/t14-/m1/s1	297.18000	1-[(2S)-2-(allyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole	PZBPKYOVPCNPJY-CQSZACIVSA-N	(+)-enilconazole	C14H14Cl2N2O	(+)-imazalil		chebi:83829		cas	166734-82-3;	;reaxys	15398137;	;formula	C14H14Cl2N2O
chebi:121779				N'-[(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3-(1-piperidinylsulfonyl)benzohydrazide		C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NNC=C3C=CC(=O)C(=C3)O	XDPHOMUWHMUGOS-UHFFFAOYSA-N	C19H21N3O5S	403.454	InChI=1S/C19H21N3O5S/c23-17-8-7-14(11-18(17)24)13-20-21-19(25)15-5-4-6-16(12-15)28(26,27)22-9-2-1-3-10-22/h4-8,11-13,20,24H,1-3,9-10H2,(H,21,25)		chebi:35358		lincs	LSM-33222;	;formula	C19H21N3O5S
chebi:78068				tetracosenoate		365.6129	[O-]C([*])=O	C24H45O2	tetracosenoate		chebi:2580	chebi:58950	chebi:82680		formula	C24H45O2
chebi:116655				4-methyl-5-thieno[3,2-b]pyrrolecarboxylic acid [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] ester		334.416	CKTQOTBBJHKELS-UHFFFAOYSA-N	InChI=1S/C15H14N2O3S2/c1-17-11-4-6-22-13(11)7-12(17)15(19)20-9-14(18)16-8-10-3-2-5-21-10/h2-7H,8-9H2,1H3,(H,16,18)	C15H14N2O3S2	CN1C2=C(C=C1C(=O)OCC(=O)NCC3=CC=CS3)SC=C2				lincs	LSM-28110;	;formula	C15H14N2O3S2
chebi:125509				LSM-37015		CCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(CCCC=CCCC[C@](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCC(=O)O)CCCNC(=N)N)CCCNC(=N)N)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCNC(=O)C	InChI=1S/C104H186N40O26/c1-13-15-28-62(130-86(160)67(35-38-73(105)146)136-94(168)78(56(7)14-2)142-88(162)64(32-25-47-124-100(114)115)132-83(157)61(30-23-45-122-98(110)111)129-75(148)41-50-120-59(10)145)85(159)138-71(52-55(5)6)90(164)139-70(51-54(3)4)89(163)135-68(36-39-76(149)150)82(156)128-57(8)80(154)127-58(9)81(155)137-72(53-74(106)147)91(165)134-66(34-27-49-126-102(118)119)93(167)144-104(12)43-21-19-17-16-18-20-42-103(11,95(169)140-60(79(107)153)29-22-44-121-97(108)109)143-92(166)65(33-26-48-125-101(116)117)133-84(158)63(31-24-46-123-99(112)113)131-87(161)69(141-96(104)170)37-40-77(151)152/h16-17,54-58,60-72,78H,13-15,18-53H2,1-12H3,(H2,105,146)(H2,106,147)(H2,107,153)(H,120,145)(H,127,154)(H,128,156)(H,129,148)(H,130,160)(H,131,161)(H,132,157)(H,133,158)(H,134,165)(H,135,163)(H,136,168)(H,137,155)(H,138,159)(H,139,164)(H,140,169)(H,141,170)(H,142,162)(H,143,166)(H,144,167)(H,149,150)(H,151,152)(H4,108,109,121)(H4,110,111,122)(H4,112,113,123)(H4,114,115,124)(H4,116,117,125)(H4,118,119,126)/t56-,57-,58-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,78-,103+,104+/m0/s1	CSGSLCIDEQTPMX-CANCTWNJSA-N	2412.846	C104H186N40O26		chebi:15841		lincs	LSM-37015;	;formula	C104H186N40O26
chebi:18164		chebi:21206	chebi:6164	chebi:13057		(2S)-2-hydroxyphytanic acid		328.52980	CGKMKXBKVBXUGK-LFVBFMBRSA-N	(2S)-2-hydroxyphytanic acid	C20H40O3	InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/t16?,17?,18?,19-/m0/s1	(2S)-2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid	L-2-hydroxyphytanic acid	CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C(O)=O		chebi:17375	chebi:10283	chebi:15904		kegg	C02982;	;pmid	1385561;	;formula	C20H40O3
chebi:118368				2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]acetic acid methyl ester		C17H21F3N2O5	HFDKIVHAHGCNSH-MCIONIFRSA-N	COC(=O)C[C@H]1CC[C@H]([C@@H](O1)CO)NC(=O)NC2=CC=C(C=C2)C(F)(F)F	390.355	InChI=1S/C17H21F3N2O5/c1-26-15(24)8-12-6-7-13(14(9-23)27-12)22-16(25)21-11-4-2-10(3-5-11)17(18,19)20/h2-5,12-14,23H,6-9H2,1H3,(H2,21,22,25)/t12-,13-,14+/m1/s1				lincs	LSM-29817;	;formula	C17H21F3N2O5
chebi:18790				(S)-mevalonate		(S)-Mevalonate	C6H11O4	C[C@](O)(CCO)CC([O-])=O	(3S)-3,5-dihydroxy-3-methylpentanoate	KJTLQQUUPVSXIM-LURJTMIESA-M	147.14914	InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m0/s1		chebi:25350		beilstein	6191681;	;kegg	C02104;	;formula	C6H11O4
chebi:123332				N-[1,3-dimethyl-2-oxo-5-[[oxo(propoxy)methyl]amino]-4-imidazolidinyl]carbamic acid propyl ester		CCCOC(=O)NC1C(N(C(=O)N1C)C)NC(=O)OCCC	316.354	C13H24N4O5	FWSWMSADSURGNY-UHFFFAOYSA-N	InChI=1S/C13H24N4O5/c1-5-7-21-11(18)14-9-10(15-12(19)22-8-6-2)17(4)13(20)16(9)3/h9-10H,5-8H2,1-4H3,(H,14,18)(H,15,19)				lincs	LSM-34775;	;formula	C13H24N4O5
chebi:46998				ribofuranose		rel-(3R,4S,5R)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol	C5H10O5	ribofuranose	150.12990		chebi:33942		formula	C5H10O5
chebi:105302				[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone		COC1=CC=C(C=C1)C2=NN(C(C2)C3=CC=CC=C3O)C(=O)C4=CC=CS4	AXTQBBDRNAYVKG-UHFFFAOYSA-N	InChI=1S/C21H18N2O3S/c1-26-15-10-8-14(9-11-15)17-13-18(16-5-2-3-6-19(16)24)23(22-17)21(25)20-7-4-12-27-20/h2-12,18,24H,13H2,1H3	C21H18N2O3S	378.446				lincs	LSM-16665;	;formula	C21H18N2O3S
chebi:101214				N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide		RKECGHSSKXUWCJ-CZTZKLFOSA-N	InChI=1S/C26H28F3N3O6/c1-32-20-8-7-18(12-23(33)30-14-26(27,28)29)38-22(20)13-37-21-9-6-16(11-19(21)25(32)35)31-24(34)15-4-3-5-17(10-15)36-2/h3-6,9-11,18,20,22H,7-8,12-14H2,1-2H3,(H,30,33)(H,31,34)/t18-,20+,22+/m0/s1	535.513	C26H28F3N3O6	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)OC)CC(=O)NCC(F)(F)F		chebi:22702		lincs	LSM-12583;	;formula	C26H28F3N3O6
chebi:30831		chebi:39748	chebi:1250	chebi:19743		2-oxobutanoic acid		2-oxobutanoic acid	InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)	2-Oxobutanoic acid	102.08860	alpha-Ketobutyrate	alpha-oxo-n-butyric acid	C4H6O3	2-Oxobutyric acid	2-KETOBUTYRIC ACID	CCC(=O)C(O)=O	alpha-ketobutyric acid	alpha-Ketobutyric acid	2-Ketobutanoic acid	TYEYBOSBBBHJIV-UHFFFAOYSA-N	3-methyl pyruvic acid	2-Ketobutyric acid		chebi:35910	chebi:26666		wikipedia	Alpha-Ketobutyric_acid;	;pdbechem	2KT;	;kegg	C00109;	;formula	C4H6O3;	;lipid_maps_instance	LMFA01060002;	;cas	600-18-0;	;metacyc	2-OXOBUTANOATE;	;knapsack	C00019675;	;beilstein	1700514;	;hmdb	HMDB00005;	;gmelin	601216;	;drugbank	DB04553;	;reaxys	1700514
chebi:58924				isopimarate		C20H29O2	(13alpha)-pimara-7,15-dien-18-oate	InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16+,18-,19+,20+/m0/s1	(13S)-pimara-7,15-dien-18-oate	[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)C=C	isopimarate anion	301.44310	MXYATHGRPJZBNA-KRFUXDQASA-M		chebi:35757		formula	C20H29O2
chebi:74433				N-heptanoylglycine		(Heptanoylamino)acetic acid	InChI=1S/C9H17NO3/c1-2-3-4-5-6-8(11)10-7-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)	2-(Heptanoylamino)acetic acid	N-(Carboxymethyl)heptanamide	C9H17NO3	RNFCYFVPNIXAHP-UHFFFAOYSA-N	CCCCCCC(=O)NCC(O)=O	N-(1-Oxoheptyl)glycine	N-heptanoylglycine	187.23620		chebi:29348	chebi:16180		hmdb	HMDB13010;	;reaxys	2360791;	;formula	C9H17NO3
chebi:123684				N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C	C31H45N3O5	539.707	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-33(4)5/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23-,24-,29-/m1/s1	ZJHDPNYYPDHDNF-RWJVBYDYSA-N		chebi:24995		lincs	LSM-35126;	;formula	C31H45N3O5
chebi:82255				Triapenthenol		InChI=1S/C15H25N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h9-12,14,19H,4-8H2,1-3H3/b13-9+	C15H25N3O	CC(C)(C)C(O)C(=C/C1CCCCC1)\\n1cncn1	263.37850	CNFMJLVJDNGPHR-UKTHLTGXSA-N				cas	76608-88-3;	;kegg	C19135;	;formula	C15H25N3O
chebi:115222				N-[(4S,7S,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C28H36FN3O5/c1-6-9-26(33)30-20-12-13-24-22(14-20)27(34)31(4)16-25(36-5)18(2)15-32(19(3)17-37-24)28(35)21-10-7-8-11-23(21)29/h7-8,10-14,18-19,25H,6,9,15-17H2,1-5H3,(H,30,33)/t18-,19-,25+/m0/s1	C28H36FN3O5	513.602	CNOFTFCPQVHJBJ-XHNVNVPESA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C		chebi:24995		lincs	LSM-26680;	;formula	C28H36FN3O5
chebi:110796				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C27H37N3O4/c1-19-16-30(14-13-22-9-7-6-8-10-22)20(2)18-34-25-12-11-23(28-21(3)31)15-24(25)27(32)29(4)17-26(19)33-5/h6-12,15,19-20,26H,13-14,16-18H2,1-5H3,(H,28,31)/t19-,20+,26-/m1/s1	ZQKSOPNYGIRHEN-BVFVYWQFSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC3=CC=CC=C3	467.601	C27H37N3O4		chebi:24995		lincs	LSM-22240;	;formula	C27H37N3O4
chebi:114962				N,N-dimethyl-6-phenyl-3-pyridazinamine		199.252	C12H13N3	XAIYYANINDXOQO-UHFFFAOYSA-N	InChI=1S/C12H13N3/c1-15(2)12-9-8-11(13-14-12)10-6-4-3-5-7-10/h3-9H,1-2H3	CN(C)C1=NN=C(C=C1)C2=CC=CC=C2				lincs	LSM-26424;	;formula	C12H13N3
chebi:101238				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		InChI=1S/C27H32N2O6/c1-33-19-8-5-16(6-9-19)14-28-25(31)13-20-12-22-21-11-18(29-27(32)17-3-2-4-17)7-10-23(21)35-26(22)24(15-30)34-20/h5-11,17,20,22,24,26,30H,2-4,12-15H2,1H3,(H,28,31)(H,29,32)/t20-,22-,24-,26+/m0/s1	C27H32N2O6	COC1=CC=C(C=C1)CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5	480.554	QQFSWHWRRZLIPD-IFPZXYOKSA-N				lincs	LSM-12606;	;formula	C27H32N2O6
chebi:88736				PC(22:1(13Z)/18:2(9Z,12Z))		Phosphatidylcholine(40:3)	PC(22:1w9/18:2w6)	C48H90NO8P	GPCho(22:1/18:2)	Phosphatidylcholine(22:1/18:2)	PC aa C40:3	C([C@@](COC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	QITWVLBMWWSFPO-PUXNAPJVSA-N	Lecithin	GPCho(40:3)	Phosphatidylcholine(22:1w9/18:2w6)	(2-{[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	840.206	PC(22:1n9/18:2n6)	GPCho(22:1w9/18:2w6)	Phosphatidylcholine(22:1n9/18:2n6)	InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h15,17,20-22,26,46H,6-14,16,18-19,23-25,27-45H2,1-5H3/b17-15-,22-20-,26-21-/t46-/m1/s1	PC(22:1/18:2)	PC(40:3)	1-Erucoyl-2-linoleoyl-sn-glycero-3-phosphocholine	GPCho(22:1n9/18:2n6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08565;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C48H90NO8P;	;pmid	24023812
chebi:110833				N-[(5S,6S,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3F	501.591	InChI=1S/C27H36FN3O5/c1-18-13-31(14-20-8-6-7-9-23(20)28)19(2)16-36-24-12-21(29-26(32)17-34-4)10-11-22(24)27(33)30(3)15-25(18)35-5/h6-12,18-19,25H,13-17H2,1-5H3,(H,29,32)/t18-,19+,25+/m0/s1	PGMRKFIOHDIEMF-OSWQYVSFSA-N	C27H36FN3O5		chebi:24995		lincs	LSM-22277;	;formula	C27H36FN3O5
chebi:36363				hydroxyphosphanone		hydroxyphosphanone	InChI=1S/HO2P/c1-3-2/h(H,1,2)	hydroxidooxidophosphorus	[P(O)OH]	HOPO	OP=O	HO2P	GQZXNSPRSGFJLY-UHFFFAOYSA-N	63.98050				gmelin	1068;	;formula	HO2P
chebi:58861				1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate(2-)		XBUYIELOLLPBOC-PHDIDXHHSA-L	240.10460	C6H9O8P	CC(=O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O	1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate	InChI=1S/C6H11O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h5-6,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t5-,6-/m1/s1	1-deoxy-6-O-phosphonato-D-threo-hexo-2,5-diulose	(3S,4S)-3,4-dihydroxy-1-(phosphonatooxy)hexane-2,5-dione				formula	C6H9O8P
chebi:42056		chebi:42049	chebi:30925		2,4-dioxopentanedioic acid		160.08166	TVKBBTQJNQDZRU-UHFFFAOYSA-N	2,4-dioxoglutaric acid	OC(=O)C(=O)CC(=O)C(O)=O	C5H4O6	2,4-dioxopentanedioic acid	2,4-DIOXO-PENTANEDIOIC ACID	InChI=1S/C5H4O6/c6-2(4(8)9)1-3(7)5(10)11/h1H2,(H,8,9)(H,10,11)		chebi:36145	chebi:67265		pdbechem	DHD;	;formula	C5H4O6	160.08166
chebi:78810				1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine zwitterion		CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\\C=C/CCCCCC	1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphoethanolamine zwitterion	2-azaniumylethyl (2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate	1-(9Z)-octadecenoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphoethanolamine	InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,37H,3-13,15,19-36,40H2,1-2H3,(H,43,44)/b16-14-,18-17-/t37-/m1/s1	715.98050	UIELPOKGTOHFNL-AVWHJSSGSA-N	C39H74NO8P		chebi:71721		formula	C39H74NO8P
chebi:121275				3-[6-(4-aminophenyl)-2-phenyl-4-pyrimidinyl]aniline		C1=CC=C(C=C1)C2=NC(=CC(=N2)C3=CC(=CC=C3)N)C4=CC=C(C=C4)N	338.406	C22H18N4	NJUJQCABARCLKL-UHFFFAOYSA-N	InChI=1S/C22H18N4/c23-18-11-9-15(10-12-18)20-14-21(17-7-4-8-19(24)13-17)26-22(25-20)16-5-2-1-3-6-16/h1-14H,23-24H2				lincs	LSM-32718;	;formula	C22H18N4
chebi:130359				(6R,7R,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CNCC(=O)N4[C@H]3CO	C19H24N2O2	MYPHLQNYTHZFLP-JENIJYKNSA-N	InChI=1S/C19H24N2O2/c22-12-17-19(16-10-20-11-18(23)21(16)17)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h4,6-9,16-17,19-20,22H,1-3,5,10-12H2/t16-,17-,19+/m0/s1	312.407				lincs	LSM-41908;	;formula	C19H24N2O2
chebi:59371				4-O-acetyl-2,3-di-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranose		3-O-(4-O-acetyl-2,3-di-O-methyl-alpha-L-fucopyranosyl)-alpha-L-rhamnopyranose	4-Ac-2,3-di-O-Me-alpha-L-Fuc-(1->3)-alpha-L-Rha	C16H28O10	4-Ac-2,3-di-O-Me-alpha-L-Fucp-(1->3)-alpha-L-Rhap	3-O-(4-O-acetyl-6-deoxy-2,3-di-O-methyl-alpha-L-galactopyranosyl)-6-deoxy-alpha-L-mannopyranose	QFMCJDANIUEKGZ-DPZNFSIDSA-N	Acetyl-GPL-2 terminal disaccharide	CO[C@@H]1[C@@H](O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O	InChI=1S/C16H28O10/c1-6-9(18)12(10(19)15(20)23-6)26-16-14(22-5)13(21-4)11(7(2)24-16)25-8(3)17/h6-7,9-16,18-20H,1-5H3/t6-,7-,9-,10+,11+,12+,13+,14-,15+,16-/m0/s1	380.38750				pmid	2476400;	;formula	C16H28O10
chebi:111688				1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea		580.697	InChI=1S/C30H36N4O6S/c1-20-13-15-24(16-14-20)41(38,39)33(4)18-27-21(2)17-34(22(3)19-35)29(36)25-11-8-12-26(28(25)40-27)32-30(37)31-23-9-6-5-7-10-23/h5-16,21-22,27,35H,17-19H2,1-4H3,(H2,31,32,37)/t21-,22+,27-/m1/s1	C30H36N4O6S	KABIQBXSOPPDGJ-UMTXDNHDSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@@H](C)CO		chebi:35358		lincs	LSM-23102;	;formula	C30H36N4O6S
chebi:84491				poly(I:C)		Poly(I).poly(C) complex	Poly C poly I	(C10H11N4O7P)n(C9H12N3O7P)nC38H50N14O30P4	Poly(I).poly(C)	PI:C	Poly(rI).poly(rC)	Polyinosinic acid:polycytidylic acid	Poly(I+C)	5'-Inosinic acid, homopolymer, complex with 5'-cytidylic acid homopolymer (1:1)	Poly(rI).(rC)	Poly(cytidylic acid)-poly(inosinic acid)	Poly rI:poly rC	Poly IC	Polyriboinosinic-polyribocytidylic acid	Poly I-C	Polycytidylic-polyinosinic acid	poly(I).poly(C)	poly I:C	Poly I:poly C	polyinosinic:polycytidylic acid	Polyinosinic-polycytidylic acid		chebi:67208		cas	24939-03-5;	;wikipedia	Polyinosinic:polycytidylic_acid;	;pmid	15187117	15205185;	;formula	(C10H11N4O7P)n(C9H12N3O7P)nC38H50N14O30P4
chebi:126540				LSM-38104		WOVPJXMLSNBLNW-AXNOTKAXSA-N	InChI=1S/C23H31N3O5/c1-15-13-26(3)23(28)18-11-16(12-24)5-7-19(18)30-14-21-20(29-4)8-6-17(31-21)9-10-25(2)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17+,20+,21+/m0/s1	C23H31N3O5	429.510	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C		chebi:24995		lincs	LSM-38104;	;formula	C23H31N3O5
chebi:131833				dAp-dAp		dApdAp	JOUSLTRAASCXCM-PRSXHHODSA-N	O(C[C@H]1O[C@H](C[C@@H]1O)N2C=NC=3C(=NC=NC32)N)P(O[C@@H]4[C@H](O[C@H](C4)N5C=NC=6C(=NC=NC65)N)COP(=O)(O)O)(=O)O	5'-d(A2)-3'	644.429	InChI=1S/C20H26N10O11P2/c21-17-15-19(25-5-23-17)29(7-27-15)13-1-9(31)11(39-13)3-38-43(35,36)41-10-2-14(40-12(10)4-37-42(32,33)34)30-8-28-16-18(22)24-6-26-20(16)30/h5-14,31H,1-4H2,(H,35,36)(H2,21,23,25)(H2,22,24,26)(H2,32,33,34)/t9-,10-,11+,12+,13+,14+/m0/s1	5'-O-phosphono-2'-deoxyadenylyl-(3'->5')-2'-deoxyadenosine	C20H26N10O11P2		chebi:48638		pmid	22817898;	;formula	C20H26N10O11P2;	;reaxys	1208508
chebi:68354				poricoic acid C		CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2(C)C3=CC[C@@H](C(C)=C)[C@](C)(CCC(O)=O)C3=CC[C@]12C)C(O)=O	InChI=1S/C31H46O4/c1-19(2)21(5)9-10-22(28(34)35)24-13-17-31(8)26-12-11-23(20(3)4)29(6,16-15-27(32)33)25(26)14-18-30(24,31)7/h12,14,19,22-24H,3,5,9-11,13,15-18H2,1-2,4,6-8H3,(H,32,33)(H,34,35)/t22-,23+,24-,29+,30-,31+/m1/s1	QFVFCBZDUKVXLR-PKSIZLAPSA-N	(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,6,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid	482.69450	C31H46O4		chebi:35692		reaxys	11195378;	;formula	C31H46O4;	;pmid	21250700
chebi:74049				5-methoxytryptophan		5-methoxy-L-tryptophan	COc1ccc2[nH]cc(C[C@H](N)C(O)=O)c2c1	C12H14N2O3	KVNPSKDDJARYKK-JTQLQIEISA-N	234.25120	InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1				cas	2504-22-5;	;patent	US3915795;	;hmdb	HMDB02339;	;pmid	22851770	6169801	6945393	3919158;	;formula	C12H14N2O3
chebi:128139				(2S,3R)-1-[cyclopentyl(oxo)methyl]-2-(hydroxymethyl)-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-6-carboxamide		385.501	CC(C)NC(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)C3CCCC3)CO)C4=CC=CC=C4	C22H31N3O3	InChI=1S/C22H31N3O3/c1-15(2)23-21(28)24-13-22(14-24)19(16-8-4-3-5-9-16)18(12-26)25(22)20(27)17-10-6-7-11-17/h3-5,8-9,15,17-19,26H,6-7,10-14H2,1-2H3,(H,23,28)/t18-,19-/m1/s1	OTKFBCIOELUYNZ-RTBURBONSA-N				lincs	LSM-39694;	;formula	C22H31N3O3
chebi:77610				monoalk-1-enyl-sn-glycero-phosphocholine		C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	C8H18NO6PR2		chebi:36313		formula	C8H18NO6PR2
chebi:88141				2''-O-glutaryl-ADP-D-ribose		adenosine 5'-{3-[2-O-(4-carboxybutanoyl)-D-ribofuranos-5-O-yl] dihydrogen diphosphate}	O1C(O)[C@H](OC(CCCC(O)=O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)O)(=O)O	InChI=1S/C20H29N5O17P2/c21-17-12-18(23-6-22-17)25(7-24-12)19-15(31)13(29)8(39-19)4-37-43(33,34)42-44(35,36)38-5-9-14(30)16(20(32)40-9)41-11(28)3-1-2-10(26)27/h6-9,13-16,19-20,29-32H,1-5H2,(H,26,27)(H,33,34)(H,35,36)(H2,21,22,23)/t8-,9-,13-,14-,15-,16-,19-,20?/m1/s1	2''-O-glutaryl-ADP-ribose	YKONEZRCCFZUGL-GCGJIVQHSA-N	C20H29N5O17P2	673.416				formula	C20H29N5O17P2
chebi:58697				(2R,4S)-2,4-diazaniumylpentanoate		InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+1/t3-,4+/m0/s1	(2R,4S)-2,4-diazaniumylpentanoate	C5H13N2O2	C[C@H]([NH3+])C[C@@H]([NH3+])C([O-])=O	PCEJMSIIDXUDSN-IUYQGCFVSA-O	(2R,4S)-2,4-diaminopentanoate	133.16890				formula	C5H13N2O2
chebi:118815				N-(cyclopropylmethyl)-2-[(2S,5R,6R)-5-(ethylsulfonylamino)-6-(hydroxymethyl)-2-oxanyl]acetamide		C14H26N2O5S	CCS(=O)(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CC(=O)NCC2CC2	XDUFBJWVCOBYQZ-XQQFMLRXSA-N	InChI=1S/C14H26N2O5S/c1-2-22(19,20)16-12-6-5-11(21-13(12)9-17)7-14(18)15-8-10-3-4-10/h10-13,16-17H,2-9H2,1H3,(H,15,18)/t11-,12+,13-/m0/s1	334.433				lincs	LSM-30264;	;formula	C14H26N2O5S
chebi:40142				butyl (2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)acetate		IPZUTNGJHRAITA-FULAYSDLSA-N	[2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID BUTYL ESTER	InChI=1S/C21H33N3O9/c1-2-3-8-33-20(30)16(17-18(28)21(31,11-25)15(27)10-24(17)32)23-19(29)14(22)9-12-4-6-13(26)7-5-12/h4-7,14-18,25-28,31-32H,2-3,8-11,22H2,1H3,(H,23,29)/t14-,15-,16-,17-,18-,21-/m0/s1	471.50154	[H]ON1C([H])([H])[C@]([H])(O[H])[C@@](O[H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]1([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])c1c([H])c([H])c(O[H])c([H])c1[H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]	butyl (2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)ethanoate	C21H33N3O9		chebi:47622		pdbechem	545;	;formula	C21H33N3O9
chebi:15758		chebi:14502	chebi:25020	chebi:6416		leucocyanidin		Leukocyanidine	3,3',4,4',5,7-Flavanhexol	Leucocyanidol	Leucocianidol	3,4-Cyanidiol	InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H	Resivit	Leucocyanidin	306.26746	C15H14O7	2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol	Leucoanthocyanidol	OC1C(O)c2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1	SBZWTSHAFILOTE-UHFFFAOYSA-N	Procyanidol	(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol		chebi:60835		cas	480-17-1;	;kegg	C05906;	;formula	C15H14O7
chebi:62087				1,2-dimyristoyl phosphatidyl-L-serine		WKJDWDLHIOUPPL-CONSDPRKSA-N	679.86230	C34H66NO10P	1,2-Dimyristoyl-sn-glycero-3-phosphorylserine	InChI=1S/C34H66NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(36)42-27-30(28-43-46(40,41)44-29-31(35)34(38)39)45-33(37)26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31H,3-29,35H2,1-2H3,(H,38,39)(H,40,41)/t30-,31-/m0/s1	dimyristoyl phosphatidylserine	O-[{[(2S)-2,3-bis(tetradecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine	CCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCC		chebi:18303	chebi:87691		cas	64023-32-1;	;pmid	2190623;	;formula	C34H66NO10P
chebi:97787				(2S,3R,4R)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile		C19H19FN2O3S	374.431	InChI=1S/C19H19FN2O3S/c1-2-26(24,25)22-17(11-21)19(18(22)12-23)14-8-6-13(7-9-14)15-4-3-5-16(20)10-15/h3-10,17-19,23H,2,12H2,1H3/t17-,18+,19-/m1/s1	FWARPLPHHGVTHJ-CEXWTWQISA-N	CCS(=O)(=O)N1[C@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CC(=CC=C3)F)CO				lincs	LSM-9166;	;formula	C19H19FN2O3S
chebi:88925				PC(20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z))		C44H76NO8P	Phosphatidylcholine(36:6)	Lecithin	GPCho(20:5/16:1)	778.052	PC(20:5n3/16:1n7)	(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(20:5w3/16:1w7)	1-Eicosapentaenoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	PC(20:5/16:1)	InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23,25,28,30,42H,6-7,9,11-13,15,18,22,24,26-27,29,31-41H2,1-5H3/b10-8-,16-14-,19-17-,21-20-,25-23-,30-28-/t42-/m1/s1	GPCho(36:6)	PC(36:6)	SHMZMMGXODYRCN-MHDABRLVSA-N	Phosphatidylcholine(20:5w3/16:1w7)	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(20:5w3/16:1w7)	PC aa C36:6	GPCho(20:5n3/16:1n7)	Phosphatidylcholine(20:5/16:1)	Phosphatidylcholine(20:5n3/16:1n7)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08496;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H76NO8P;	;pmid	24023812
chebi:133758				fonsecinone B		2',5,5'-trihydroxy-6,6',8,8'-tetramethoxy-2,2'-dimethyl-2',3'-dihydro-4H,4'H-[7,10'-binaphtho[2,3-b]pyran]-4,4'-dione	C32H28O11	AMDZXTMMLFPGSD-UHFFFAOYSA-N	588.559	C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(CC(O3)(C)O)=O)C=4C(=C5C(=CC4OC)C=C6C(=C5O)C(C=C(O6)C)=O)OC)OC	InChI=1S/C32H28O11/c1-13-7-17(33)25-21(42-13)9-14-8-19(39-4)27(30(41-6)22(14)28(25)35)24-16-10-15(38-3)11-20(40-5)23(16)29(36)26-18(34)12-32(2,37)43-31(24)26/h7-11,35-37H,12H2,1-6H3		chebi:35618	chebi:59780	chebi:3992	chebi:76224		cas	95152-76-4;	;hmdb	HMDB33768;	;pmid	21176790;	;formula	C32H28O11;	;reaxys	5209919
chebi:88974				DG(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z)/0:0)		DG(18:4w3/22:2w6)	Diacylglycerol	Diglyceride	(2S)-1-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoate	Diacylglycerol(18:4/22:2)	669.030	DAG(40:6)	Diacylglycerol(18:4w3/22:2w6)	DAG(18:4/22:2)	Diacylglycerol(18:4n3/22:2n6)	1-Stearidonoyl-2-docosadienoyl-sn-glycerol	FUDGZBMOORLTCG-FCDTXGFCSA-N	O(C[C@](CO)(OC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])C(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	C43H72O5	DAG(18:4n3/22:2n6)	Diacylglycerol(40:6)	InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,23,27,29,41,44H,3-5,7,9-10,15-16,20-22,24-26,28,30-40H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,23-18-,29-27-/t41-/m0/s1	DG(18:4n3/22:2n6)	DG(18:4/22:2)	DG(40:6)	DAG(18:4w3/22:2w6)		chebi:18035		hmdb	HMDB07349;	;pmid	20671299;	;formula	C43H72O5
chebi:103737				N-(2-aminophenyl)-4-[[[(2S,3R)-9-[[cyclopropyl(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO	613.748	YCMQTTLPFMFYTR-MEYXWREJSA-N	InChI=1S/C35H43N5O5/c1-22-18-40(23(2)21-41)33(42)17-27-16-28(37-34(43)26-12-13-26)14-15-31(27)45-32(22)20-39(3)19-24-8-10-25(11-9-24)35(44)38-30-7-5-4-6-29(30)36/h4-11,14-16,22-23,26,32,41H,12-13,17-21,36H2,1-3H3,(H,37,43)(H,38,44)/t22-,23+,32-/m1/s1	C35H43N5O5		chebi:22702		lincs	LSM-15081;	;formula	C35H43N5O5
chebi:114507				4-[5-[[[2-(2-methyl-1,3-dioxan-2-yl)-1-oxoethyl]hydrazinylidene]methyl]-2-furanyl]benzoic acid methyl ester		NHSRIEYOJMTMAL-UHFFFAOYSA-N	InChI=1S/C20H22N2O6/c1-20(26-10-3-11-27-20)12-18(23)22-21-13-16-8-9-17(28-16)14-4-6-15(7-5-14)19(24)25-2/h4-9,13H,3,10-12H2,1-2H3,(H,22,23)	CC1(OCCCO1)CC(=O)NN=CC2=CC=C(O2)C3=CC=C(C=C3)C(=O)OC	C20H22N2O6	386.399		chebi:36054		lincs	LSM-25968;	;formula	C20H22N2O6
chebi:89684				DG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/0:0)		Diacylglycerol(20:4/18:2)	Diacylglycerol	(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	DG(38:6)	Diglyceride	DAG(20:4n6/18:2n6)	DG(20:4w6/18:2w6)	IRDZWZNFELPJCK-JIPPLWADSA-N	DG(20:4n6/18:2n6)	DG(20:4/18:2)	Diacylglycerol(38:6)	640.977	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,27,29,39,42H,3-10,15-16,20,24-26,28,30-38H2,1-2H3/b13-11-,14-12-,19-17-,21-18-,23-22-,29-27-/t39-/m0/s1	DAG(20:4w6/18:2w6)	DAG(38:6)	DAG(20:4/18:2)	1-Arachidonoyl-2-linoleoyl-sn-glycerol	Diacylglycerol(20:4n6/18:2n6)	Diacylglycerol(20:4w6/18:2w6)	C41H68O5		chebi:18035		hmdb	HMDB07509;	;pmid	20671299;	;formula	C41H68O5
chebi:102846				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-[oxo(2-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		XTMFCURZJJHNFP-DIECFANBSA-N	CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2C(=O)C3=CC=CC=N3)O	377.436	InChI=1S/C19H27N3O5/c1-2-20-18(24)9-14-6-7-16-17(27-14)12-26-11-13(23)10-22(16)19(25)15-5-3-4-8-21-15/h3-5,8,13-14,16-17,23H,2,6-7,9-12H2,1H3,(H,20,24)/t13-,14-,16+,17-/m0/s1	C19H27N3O5		chebi:26420	chebi:33859		lincs	LSM-14192;	;formula	C19H27N3O5
chebi:39585				carbidopa (anhydrous)		TZFNLOMSOLWIDK-JTQLQIEISA-N	InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1	(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid	226.22920	(S)-(-)-carbidopa	(alphaS)-alpha-hydrazino-3,4-dihydroxy-alpha-methylbenzenepropanoic acid	C10H14N2O4	L-alpha-methyldopahydrazine	L-3-(3,4-dihydroxyphenyl)-2-methyl-2-hydrazinopropionic acid	(-)-L-alpha-hydrazino-3,4-dihydroxy-alpha-methylhydrocinnamic acid	carbidopum	(S)-carbidopa	C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O		chebi:25384		wikipedia	Carbidopa;	;beilstein	4189448;	;pdbechem	142;	;formula	C10H14N2O4;	;cas	28860-95-9;	;drugbank	DB00190;	;lincs	LSM-5850
chebi:124706				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3,5-dimethyl-4-isoxazolesulfonamide		624.674	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	C29H35F3N4O6S	LUQPACJRHODOLX-FIAZIHOUSA-N	InChI=1S/C29H35F3N4O6S/c1-17-13-36(18(2)16-37)28(38)24-12-23(34-43(39,40)27-19(3)33-42-20(27)4)10-11-25(24)41-26(17)15-35(5)14-21-6-8-22(9-7-21)29(30,31)32/h6-12,17-18,26,34,37H,13-16H2,1-5H3/t17-,18+,26-/m1/s1		chebi:35358		lincs	LSM-36148;	;formula	C29H35F3N4O6S
chebi:122209				4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5-ethyl-1,3,4-oxadiazol-2-yl)benzamide		CCC1=NN=C(O1)NC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCC4=CC=CC=C43	C20H20N4O4S	412.464	InChI=1S/C20H20N4O4S/c1-2-18-22-23-20(28-18)21-19(25)15-9-11-16(12-10-15)29(26,27)24-13-5-7-14-6-3-4-8-17(14)24/h3-4,6,8-12H,2,5,7,13H2,1H3,(H,21,23,25)	HWIAAGPFXHCQJS-UHFFFAOYSA-N				lincs	LSM-33652;	;formula	C20H20N4O4S
chebi:93549				2-[5-[(3,4-dichlorophenyl)methylthio]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine		C1=CC=NC(=C1)C2=NN=C(N2CC3=CC=CS3)SCC4=CC(=C(C=C4)Cl)Cl	FCROWDAKNKFHDO-UHFFFAOYSA-N	InChI=1S/C19H14Cl2N4S2/c20-15-7-6-13(10-16(15)21)12-27-19-24-23-18(17-5-1-2-8-22-17)25(19)11-14-4-3-9-26-14/h1-10H,11-12H2	433.380	C19H14Cl2N4S2				lincs	LSM-3983;	;formula	C19H14Cl2N4S2
chebi:38027				1,3,5-triazinane		hexahydro-1,3,5-triazine	LKLLNYWECKEQIB-UHFFFAOYSA-N	1,3,5-triazinane	C1NCNCN1	C3H9N3	87.12378	InChI=1S/C3H9N3/c1-4-2-6-3-5-1/h4-6H,1-3H2		chebi:38026		cas	110-90-7;	;beilstein	635765;	;formula	C3H9N3
chebi:73185				acibenzolar		C7H4N2OS2	InChI=1S/C7H4N2OS2/c10-7(11)4-2-1-3-5-6(4)12-9-8-5/h1-3H,(H,10,11)	196.24900	1,2,3-benzothiadiazole-7-carbothioic S-acid	SC(=O)c1cccc2nnsc12	CGIHPACLZJDCBQ-UHFFFAOYSA-N	benzo[1,2,3]thiadiazole-7-carbothioic S-acid				wikipedia	Acibenzolar;	;cas	126448-41-7;	;reaxys	15696116;	;formula	C7H4N2OS2
chebi:65998				halosterol A		C29H48O2	InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h17-20,23-27,31H,7-16H2,1-6H3/t19-,20+,23-,24+,25-,26-,27+,28-,29+/m0/s1	(22R,24R)-24-ethyl-3-oxo-cholest-4-ene-22-ol	428.69020	LXRLKMAYPPIRJM-GACZPLPESA-N	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)C[C@@H](CC)C(C)C	(22R)-22-hydroxystigmast-4-en-3-one		chebi:47788		reaxys	10397682;	;formula	C29H48O2;	;pmid	16651755
chebi:60831				epothilone		epothilones		chebi:55380	chebi:25106		wikipedia	Epothilone;	;patent	DE4138042;	;formula	
chebi:24956				keratan sulfate D-glucuronosyl-D-galactosyl-D-galactosyl-D-xylosyl-L-threonine		poly[beta-1,4-(2-acetylamino-2-deoxy-6-sulfate D-glucosyl)-beta-1,3-D-galactosyl]-beta-1,4-D-glucopyranuronosyl-beta-1,3-D-galactosyl-beta-1,3-D-galactosyl-beta-1,4-D-xylosyl-beta-1,3-L-threonine	keratosulfate	keratan sulfate D-glucuronyl-D-galactosyl-D-galactosyl-D-xylosyl-L-threonine		chebi:35722		formula	
chebi:98458				1-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-cyclopentylurea		457.563	InChI=1S/C25H35N3O5/c29-15-22-24-20(13-18(32-22)14-23(30)28-10-4-1-5-11-28)19-12-17(8-9-21(19)33-24)27-25(31)26-16-6-2-3-7-16/h8-9,12,16,18,20,22,24,29H,1-7,10-11,13-15H2,(H2,26,27,31)/t18-,20+,22-,24-/m0/s1	GFIPGJIGSRXJBU-FVSDWULHSA-N	C25H35N3O5	C1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5				lincs	LSM-9837;	;formula	C25H35N3O5
chebi:83237				acylglycerophosphoacylglycerol(1-)		[O-]P(=O)(OCC(CO[*])O[*])OCC(CO[*])O[*]		chebi:62643		
chebi:57551				S-methyl 3-O-phosphonato-1-thio-D-glycerate(2-)		C4H7O6PS	CSC(=O)[C@H](O)COP([O-])([O-])=O	(2R)-2-hydroxy-1-(methylsulfanyl)-3-(phosphonatooxy)propan-1-one	S-methyl-3-phospho-1-thio-D-glycerate	VSSDMJHMYISZJU-GSVOUGTGSA-L	InChI=1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/p-2/t3-/m1/s1	(2R)-2-hydroxy-3-(methylsulfanyl)-3-oxopropyl phosphate	214.13400		chebi:51277		formula	C4H7O6PS
chebi:30035				heptaaquacalcium(2+)		166.18496	CaH14O7	CALCIUM ION, 7 WATERS COORDINATED	IKNIPDOCBAOMNN-UHFFFAOYSA-N	InChI=1S/Ca.7H2O/h;7*1H2/q+2;;;;;;;	[Ca(OH2)7](2+)	[H][O]([H])[Ca++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]	heptaaquacalcium	heptaaquacalcium(2+)				pdbechem	OC7;	;formula	CaH14O7
chebi:70537				12-O-Decanoylphorbol-13-acetate		560.71870	UYRXGTWBDKFNED-SVOQZPEWSA-N	[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCCCCCCCC)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C	C32H48O8	InChI=1S/C32H48O8/c1-7-8-9-10-11-12-13-14-25(35)39-28-20(3)31(38)23(26-29(5,6)32(26,28)40-21(4)34)16-22(18-33)17-30(37)24(31)15-19(2)27(30)36/h15-16,20,23-24,26,28,33,37-38H,7-14,17-18H2,1-6H3/t20-,23+,24-,26-,28-,30-,31-,32-/m1/s1		chebi:37532		pmid	21049973;	;formula	C32H48O8
chebi:41202				1,3-bis-([[3-(4-\{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl\}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminoethyl]aminocarbonyloxy)-2-aminopropane		InChI=1S/C63H91N15O26/c64-37(33-99-62(93)71-11-9-67-46-44(50(83)52(46)85)65-5-1-13-73-17-21-75(22-18-73)15-3-7-69-58(91)35-25-38(77(95)96)29-40(27-35)101-60-56(89)54(87)48(81)42(31-79)103-60)34-100-63(94)72-12-10-68-47-45(51(84)53(47)86)66-6-2-14-74-19-23-76(24-20-74)16-4-8-70-59(92)36-26-39(78(97)98)30-41(28-36)102-61-57(90)55(88)49(82)43(32-80)104-61/h25-30,37,42-43,48-49,54-57,60-61,65-68,79-82,87-90H,1-24,31-34,64H2,(H,69,91)(H,70,92)(H,71,93)(H,72,94)/t37-,42+,43-,48-,49+,54-,55+,56-,57-,60+,61+/m1/s1	2-amino-3-{[(2-{[2-({3-[4-(3-{[(3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}phenyl)carbonyl]amino}propyl)piperazin-1-yl]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]amino}ethyl)carbamoyl]oxy}propyl (2-{[2-({3-[4-(3-{[(3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}phenyl)carbonyl]amino}propyl)piperazin-1-yl]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]amino}ethyl)carbamate (non-preferred name)	[H]OC([H])([H])[C@]1([H])O[C@]([H])(Oc2c([H])c(c([H])c(c2[H])[N+]([O-])=O)C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])N(C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])c2c(N([H])C([H])([H])C([H])([H])N([H])C(=O)OC([H])([H])[C@@]([H])(N([H])[H])C([H])([H])OC(=O)N([H])C([H])([H])C([H])([H])N([H])c3c(N([H])C([H])([H])C([H])([H])C([H])([H])N4C([H])([H])C([H])([H])N(C([H])([H])C4([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)c4c([H])c(O[C@@]5([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])c([H])c(c4[H])[N+]([O-])=O)c(=O)c3=O)c(=O)c2=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H]	1,3-BIS-([[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOXO-CYCLOBUTENYL]-AMINO-ETHYL]-AMINO-CARBONYLOXY)-2-AMINO-PROPANE	1474.48214	C63H91N15O26	HQTVCYHBYUXJDJ-MXYUBMAISA-N		chebi:23003		pdbechem	BV3;	;formula	C63H91N15O26
chebi:122630				N-[(4R,7R,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		511.586	UYGLFTDABBDOCR-QJMRKGMQSA-N	C28H34FN3O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4F	InChI=1S/C28H34FN3O5/c1-17-14-32(28(35)21-7-5-6-8-23(21)29)18(2)16-37-24-12-11-20(30-26(33)19-9-10-19)13-22(24)27(34)31(3)15-25(17)36-4/h5-8,11-13,17-19,25H,9-10,14-16H2,1-4H3,(H,30,33)/t17-,18-,25-/m1/s1		chebi:24995		lincs	LSM-34073;	;formula	C28H34FN3O5
chebi:120647				2-[(3-oxo-2-propan-2-yl-2H-imidazo[1,2-c]quinazolin-5-yl)thio]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide		C23H25N5O4S2	CC(C)C1C(=O)N2C(=N1)C3=CC=CC=C3N=C2SCC(=O)NCCC4=CC=C(C=C4)S(=O)(=O)N	InChI=1S/C23H25N5O4S2/c1-14(2)20-22(30)28-21(27-20)17-5-3-4-6-18(17)26-23(28)33-13-19(29)25-12-11-15-7-9-16(10-8-15)34(24,31)32/h3-10,14,20H,11-13H2,1-2H3,(H,25,29)(H2,24,31,32)	WKKLXYJSYPCFFA-UHFFFAOYSA-N	499.609				lincs	LSM-32089;	;formula	C23H25N5O4S2
chebi:70286				Torrubiellone A, (cis)-		WXLPIUFTKBWEGE-ZSBVLOQZSA-N	InChI=1S/C22H29NO7/c1-2-15(14-24)7-5-3-4-6-8-18(26)19-20(27)17(13-23(30)21(19)28)22(29)11-9-16(25)10-12-22/h3-8,13,15-16,24-25,27,29-30H,2,9-12,14H2,1H3/b4-3+,7-5+,8-6+/t15?,16-,22+	C22H29NO7	419.46820	CCC(CO)\\C=C\\C=C\\C=C\\C(=O)c1c(O)c(cn(O)c1=O)[C@@]1(O)CC[C@H](O)CC1	cis-5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-8-(hydroxymethyl)deca-2,4,6-trienoyl]pyridin-2-one		chebi:76224		pmid	21090800;	;formula	C22H29NO7
chebi:69632				3beta,7beta,15alpha,22-tetrahydroxyhopane		476.73150	(3beta,7beta,15alpha)-hopane-3,7,15,22-tetrol	CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@@]12C	OBINFOUDXKPAJN-PUPUOACPSA-N	InChI=1S/C30H52O4/c1-25(2)21-16-24(33)30(8)20(28(21,6)14-12-22(25)31)10-9-19-27(5)13-11-17(26(3,4)34)18(27)15-23(32)29(19,30)7/h17-24,31-34H,9-16H2,1-8H3/t17-,18-,19+,20+,21-,22-,23-,24-,27-,28+,29-,30-/m0/s1	C30H52O4				pmid	21995505;	;formula	C30H52O4
chebi:26187				polyprenyl phospho carbohydrate		polyprenyl phospho carbohydrates		chebi:24397	chebi:16460		formula	
chebi:108130				3-chloro-4-[(1-ethyl-2-benzimidazolyl)thio]aniline		303.811	InChI=1S/C15H14ClN3S/c1-2-19-13-6-4-3-5-12(13)18-15(19)20-14-8-7-10(17)9-11(14)16/h3-9H,2,17H2,1H3	C15H14ClN3S	CCN1C2=CC=CC=C2N=C1SC3=C(C=C(C=C3)N)Cl	FDLVLPJOYWAMMU-UHFFFAOYSA-N		chebi:35683		lincs	LSM-19507;	;formula	C15H14ClN3S
chebi:92084				6-chloro-N-(3,4-dimethylphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide		366.821	NLCUMMKSKTZTBQ-UHFFFAOYSA-N	C16H15ClN2O4S	CC1=C(C=C(C=C1)NS(=O)(=O)C2=C(C=C3C(=C2)OCC(=O)N3)Cl)C	InChI=1S/C16H15ClN2O4S/c1-9-3-4-11(5-10(9)2)19-24(21,22)15-7-14-13(6-12(15)17)18-16(20)8-23-14/h3-7,19H,8H2,1-2H3,(H,18,20)				lincs	LSM-2082;	;formula	C16H15ClN2O4S
chebi:117340				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		WSHDHBDWIVSZGZ-AWGCWCAXSA-N	412.437	COC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4=CC=NC=C4	InChI=1S/C22H24N2O6/c1-28-21(27)11-15-10-17-16-9-14(24-20(26)8-13-4-6-23-7-5-13)2-3-18(16)30-22(17)19(12-25)29-15/h2-7,9,15,17,19,22,25H,8,10-12H2,1H3,(H,24,26)/t15-,17-,19-,22+/m1/s1	C22H24N2O6				lincs	LSM-28789;	;formula	C22H24N2O6
chebi:99517				N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide		CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@@H](CC[C@H](O4)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6)N(C3=O)C	C34H34N4O6	COTLGVLRTBZUTQ-QRLJAKNQSA-N	594.658	InChI=1S/C34H34N4O6/c1-21-16-28(37-44-21)33(40)36-25-12-15-30-27(17-25)34(41)38(2)29-14-13-26(43-31(29)20-42-30)18-32(39)35-19-22-8-10-24(11-9-22)23-6-4-3-5-7-23/h3-12,15-17,26,29,31H,13-14,18-20H2,1-2H3,(H,35,39)(H,36,40)/t26-,29+,31+/m0/s1				lincs	LSM-10896;	;formula	C34H34N4O6
chebi:89470				PC(P-18:1(9Z)/22:2(13Z,16Z))		Phosphatidylcholine(40:3)	SKUXUTQFIVWLNQ-DHAWJESTSA-N	GPCho(18:1w9/22:2w6)	Phosphatidylcholine(18:1w9/22:2w6)	PC aa C40:3	1-(1-Enyl-oleoyl)-2-docosadienoyl-sn-glycero-3-phosphocholine	PC(18:1w9/22:2w6)	GPCho(18:1n9/22:2n6)	Lecithin	PC(18:1/22:2)	GPCho(18:1/22:2)	GPCho(40:3)	Phosphatidylcholine(18:1n9/22:2n6)	(2-{[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	824.206	C([C@@](CO/C=C\\CCCCCC/C=C\\CCCCCCCC)(OC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	C48H90NO7P	PC(18:1n9/22:2n6)	InChI=1S/C48H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,40,43,47H,6-13,15,17-19,24-39,41-42,44-46H2,1-5H3/b16-14-,22-20-,23-21-,43-40-/t47-/m1/s1	PC(40:3)	Phosphatidylcholine(18:1/22:2)		chebi:36313		hmdb	HMDB11324;	;pmid	24023812;	;formula	C48H90NO7P
chebi:93538				6-(3,5-dimethyl-4-isoxazolyl)-N-[(2-ethoxyphenyl)methyl]-4-quinazolinamine		InChI=1S/C22H22N4O2/c1-4-27-20-8-6-5-7-17(20)12-23-22-18-11-16(9-10-19(18)24-13-25-22)21-14(2)26-28-15(21)3/h5-11,13H,4,12H2,1-3H3,(H,23,24,25)	HLTAPNXQVJMYCZ-UHFFFAOYSA-N	CCOC1=CC=CC=C1CNC2=NC=NC3=C2C=C(C=C3)C4=C(ON=C4C)C	C22H22N4O2	374.437				lincs	LSM-3970;	;formula	C22H22N4O2
chebi:101038				N-[(2S,3R)-4-[(4-fluorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		C24H31FN2O7S	QPCRGZWITIZHEP-SAHWJRBASA-N	InChI=1S/C24H31FN2O7S/c1-16(12-27(17(2)14-28)35(30,31)20-8-6-19(25)7-9-20)23(32-4)13-26(3)24(29)18-5-10-21-22(11-18)34-15-33-21/h5-11,16-17,23,28H,12-15H2,1-4H3/t16-,17+,23-/m1/s1	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC	510.578		chebi:35358		lincs	LSM-12411;	;formula	C24H31FN2O7S
chebi:109144				7-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylic acid		C13H10ClNO2	247.677	C1CC2=C(C1)N=C3C=CC(=CC3=C2C(=O)O)Cl	BRXPKYDOKVSIJG-UHFFFAOYSA-N	InChI=1S/C13H10ClNO2/c14-7-4-5-11-9(6-7)12(13(16)17)8-2-1-3-10(8)15-11/h4-6H,1-3H2,(H,16,17)				lincs	LSM-20542;	;formula	C13H10ClNO2
chebi:100916				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		SWOCEPZEXMNKQZ-DFICYWPVSA-N	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	C27H34N4O5	InChI=1S/C27H34N4O5/c32-17-24-26-22(14-20(35-24)15-25(33)29-9-12-31-10-2-1-3-11-31)21-13-19(6-7-23(21)36-26)30-27(34)18-5-4-8-28-16-18/h4-8,13,16,20,22,24,26,32H,1-3,9-12,14-15,17H2,(H,29,33)(H,30,34)/t20-,22-,24-,26+/m1/s1	494.584				lincs	LSM-12290;	;formula	C27H34N4O5
chebi:79594				16alpha-Fluoro-17alpha-hydroxyandrost-4-en-3-one		C19H27FO2	WTVJTKJVHNWXNR-IAMXYGRLSA-N	InChI=1S/C19H27FO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h9,13-17,22H,3-8,10H2,1-2H3/t13-,14+,15+,16-,17-,18+,19+/m1/s1	306.41490	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](F)[C@H]2O				kegg	C15074;	;formula	C19H27FO2
chebi:124552				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		C35H41N5O5	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	611.732	InChI=1S/C35H41N5O5/c1-23-19-40(25(3)22-41)35(43)29-12-9-13-30(36-34(42)31-18-24(2)37-39(31)5)33(29)45-32(23)21-38(4)20-26-14-16-28(17-15-26)44-27-10-7-6-8-11-27/h6-18,23,25,32,41H,19-22H2,1-5H3,(H,36,42)/t23-,25-,32+/m0/s1	UFJFLQUSVAOZJI-WRPSWDPCSA-N		chebi:35618		lincs	LSM-35994;	;formula	C35H41N5O5
chebi:69349				mitchellene A		FPWZOYNGIYQUAS-AYTANIIVSA-N	rel-(4aR,5R,7aS,8R,8aR,8bR,8cS)-5-hydroxy-5,8-dimethyl-4,4a,5,6,7,7a,8,8a,8b,8c-decahydro-2H-acenaphtho[1,8-bc]furan-2-one	C15H20O3	C[C@@H]1[C@H]2CC[C@@](C)(O)[C@@H]3CC=C4[C@H]([C@@H]1OC4=O)[C@H]23	248.31750	InChI=1S/C15H20O3/c1-7-8-5-6-15(2,17)10-4-3-9-12(11(8)10)13(7)18-14(9)16/h3,7-8,10-13,17H,4-6H2,1-2H3/t7-,8-,10-,11-,12+,13-,15-/m1/s1		chebi:26878	chebi:37667		pmid	21877688;	;formula	C15H20O3;	;reaxys	21902565
chebi:86109				1-octadecanoyl-2-[(11Z)-octadecenoyl]-sn-glycerophosphochlonine		PC(18:0/18:1n7)	C44H86NO8P	GPCho(18:0/18:1w7)	GPCho(18:0/18:1)	GPCho(18:0/18:1n7)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\\C=C/CCCCCC	InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,42H,6-16,18,20-41H2,1-5H3/b19-17-/t42-/m1/s1	PC(18:0/18:1)	AEAMHDRXCYEOCU-HTDYWKJCSA-N	1-Stearoyl-2-vaccenoyl-sn-glycero-3-phosphocholine	PC(18:0/18:1w7)	788.12930	(2R)-3-(octadecanoyloxy)-2-{[(11Z)-octadec-11-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:84818		hmdb	HMDB08037;	;formula	C44H86NO8P;	;lipid_maps_instance	LMGP01010750
chebi:62103				beta-D-Galp-(1->6)-D-Galp		C12H22O11	6-O-beta-D-galactopyranosyl-D-galactopyranose	Galbeta1-6Gal	DLRVVLDZNNYCBX-JZSVMVJISA-N	OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	beta-D-galactopyranosyl-(1->6)-D-galactopyranose	(Gal)2	InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11?,12-/m1/s1	342.29650	beta-D-Gal-(1->6)-D-Gal	beta-D-galactosyl-(1->6)-D-galactose	Gal(beta1-6)Gal				kegg	G00377;	;pmid	14638629	8154046	2119886	15582427	8529225	12619675	10515051;	;formula	C12H22O11;	;reaxys	1292776
chebi:122382				2-[(2S,5S,6R)-5-[[2-(dimethylamino)-1-oxoethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(4-methoxyphenyl)methyl]acetamide		393.478	C20H31N3O5	CN(C)CC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CC(=O)NCC2=CC=C(C=C2)OC	AFXALTHXBUYGQN-BZSNNMDCSA-N	InChI=1S/C20H31N3O5/c1-23(2)12-20(26)22-17-9-8-16(28-18(17)13-24)10-19(25)21-11-14-4-6-15(27-3)7-5-14/h4-7,16-18,24H,8-13H2,1-3H3,(H,21,25)(H,22,26)/t16-,17-,18-/m0/s1		chebi:22475		lincs	LSM-33825;	;formula	C20H31N3O5
chebi:132197				5,6-dihydroxyuracil		N1C(=C(C(=O)NC1=O)O)O	InChI=1S/C4H4N2O4/c7-1-2(8)5-4(10)6-3(1)9/h7H,(H3,5,6,8,9,10)	C4H4N2O4	144.086	5,6-dihydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione	Isodialuric acid	YFQOVSGFCVQZSW-UHFFFAOYSA-N	5,6-dihydroxypyrimidine-2,4(1H,3H)-dione				cas	102636-37-3;	;pmid	16885239	7758578	16097807	22817898	17116429	15161271;	;formula	C4H4N2O4;	;reaxys	131990
chebi:81906				Mithramycin DK		InChI=1S/C52H74O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,20-24,27-28,30-37,41-45,49-51,54-61,64-65H,11,13-17H2,1-9H3/t20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1	1083.12960	CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)C(C)=O	GXBYLUZTDNFHPE-HBTOKZPTSA-N	C52H74O24				kegg	C18711;	;formula	C52H74O24
chebi:27681		chebi:373	chebi:18730		(S)-2-acetyl-2-hydroxybutanoic acid		146.14120	InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m0/s1	(S)-2-acetyl-2-hydroxybutyric acid	C6H10O4	CC[C@](O)(C(C)=O)C(O)=O	(2S)-2-ethyl-2-hydroxy-3-oxobutanoic acid	VUQLHQFKACOHNZ-LURJTMIESA-N		chebi:35868	chebi:47881		kegg	C06006;	;formula	C6H10O4
chebi:105178				4-[[7-methoxy-4-oxo-2-(trifluoromethyl)-1-benzopyran-3-yl]oxy]benzoic acid		InChI=1S/C18H11F3O6/c1-25-11-6-7-12-13(8-11)27-16(18(19,20)21)15(14(12)22)26-10-4-2-9(3-5-10)17(23)24/h2-8H,1H3,(H,23,24)	COC1=CC2=C(C=C1)C(=O)C(=C(O2)C(F)(F)F)OC3=CC=C(C=C3)C(=O)O	380.272	XEUVVQCUBIMVHD-UHFFFAOYSA-N	C18H11F3O6				lincs	LSM-16541;	;formula	C18H11F3O6
chebi:63914				3-hydroxypristanoyl-CoA		3-hydroxypristanoyl-coenzyme A	3-hydroxy-2,6,10,14-tetramethylpentadecanoyl-coenzyme A	C40H72N7O18P3S	InChI=1S/C40H72N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-29,32-34,38,48,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/t25?,26?,27?,28?,29-,32-,33-,34+,38-/m1/s1	3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(3-hydroxy-2,6,10,14-tetramethylpentadecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)	3-hydroxy-2,6,10,14-tetramethylpentadecanoyl-CoA	CC(C)CCCC(C)CCCC(C)CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	OQWHTSXXBMVROE-VDRJVRINSA-N	1064.02200		chebi:33184	chebi:18100	chebi:61902	chebi:85348		formula	C40H72N7O18P3S
chebi:49870		chebi:30296	chebi:49869		antimonous acid		SZOADBKOANDULT-UHFFFAOYSA-K	antimonous acid	H3O3Sb	InChI=1S/3H2O.Sb/h3*1H2;/q;;;+3/p-3	TRIHYDROXYANTIMONITE(III)	[Sb(OH)3]	H3SbO3	stiborous acid	172.78202	[H]O[Sb](O[H])O[H]	trihydroxidoantimony				drugbank	DB02453;	;pdbechem	SBO;	;gmelin	558348;	;formula	H3O3Sb	172.78202
chebi:72917				cardiolipin 76:11(2-)		C85H142O17P2	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	1497.9743	CL 76:11		chebi:62237		pmid	18373617	18454555	16449763	18703489;	;formula	C85H142O17P2
chebi:49106				oxepane		UHHKSVZZTYJVEG-UHFFFAOYSA-N	100.15888	hexamethylene oxide	InChI=1S/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2	C6H12O	Oxacycloheptane	C1CCCOCC1	oxepane		chebi:37407		cas	592-90-5;	;wikipedia	Oxepane;	;reaxys	102493;	;formula	C6H12O
chebi:103052				1-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C25H33ClF3N3O3	InChI=1S/C25H33ClF3N3O3/c1-17(13-32(18(2)16-33)14-19-7-5-6-8-22(19)26)23(35-4)15-31(3)24(34)30-21-11-9-20(10-12-21)25(27,28)29/h5-12,17-18,23,33H,13-16H2,1-4H3,(H,30,34)/t17-,18+,23-/m1/s1	NINYSMYJRLQSCV-IEGUWTFLSA-N	515.997	C[C@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@@H](CN(C)C(=O)NC2=CC=C(C=C2)C(F)(F)F)OC				lincs	LSM-14398;	;formula	C25H33ClF3N3O3
chebi:74173				N-heptadecanoyl-15-methylhexadecasphinganine		CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C	N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]heptadecanamide	539.91660	SEJJIPPPKYKRAK-JHOUSYSJSA-N	C34H69NO3	InChI=1S/C34H69NO3/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-34(38)35-32(30-36)33(37)28-25-22-19-16-14-15-18-21-24-27-31(2)3/h31-33,36-37H,4-30H2,1-3H3,(H,35,38)/t32-,33+/m0/s1		chebi:70845		formula	C34H69NO3
chebi:133125				4-pyridone		pyridin-4-one	pyridin-4(1H)-one	GCNTZFIIOFTKIY-UHFFFAOYSA-N	95.099	gamma-pyridone	C5H5NO	InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)	4-pyridinone	4(1H)-pyridone	4-oxopyridine	N1C=CC(C=C1)=O				wikipedia	4-Pyridone;	;cas	108-96-3;	;formula	C5H5NO
chebi:127063				(1S,2aS,8bS)-2-acetyl-1-(hydroxymethyl)-N-(2-methoxyphenyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		CC(=O)N1[C@@H]2CN(C3=CC=CC=C3[C@@H]2[C@H]1CO)C(=O)NC4=CC=CC=C4OC	C21H23N3O4	QJDNWBNBGNMAFV-GGPKGHCWSA-N	381.426	InChI=1S/C21H23N3O4/c1-13(26)24-17-11-23(21(27)22-15-8-4-6-10-19(15)28-2)16-9-5-3-7-14(16)20(17)18(24)12-25/h3-10,17-18,20,25H,11-12H2,1-2H3,(H,22,27)/t17-,18-,20+/m1/s1				lincs	LSM-38626;	;formula	C21H23N3O4
chebi:84924				20-methyldocosan-1-ol		PFSJPCJFPSIUOO-UHFFFAOYSA-N	20-methyldocosan-1-ol	CCC(C)CCCCCCCCCCCCCCCCCCCO	340.62660	InChI=1S/C23H48O/c1-3-23(2)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24/h23-24H,3-22H2,1-2H3	C23H48O		chebi:77396		formula	C23H48O
chebi:130459				N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-cyclopropyl-N-methylacetamide		C25H36N2O5S	InChI=1S/C25H36N2O5S/c1-17-14-27(18(2)16-28)33(30,31)24-11-10-21(20-6-4-5-7-20)13-22(24)32-23(17)15-26(3)25(29)12-19-8-9-19/h6,10-11,13,17-19,23,28H,4-5,7-9,12,14-16H2,1-3H3/t17-,18-,23-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)CC4CC4)[C@@H](C)CO	476.631	KQHBUOPQWHUOND-BSRJHKFKSA-N		chebi:35618		lincs	LSM-42008;	;formula	C25H36N2O5S
chebi:110022				LSM-21449		DIUXSDCPAZQGFR-DNVFCKCGSA-N	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)C3CCCCC3)C)[C@H](C)CO	478.647	C25H38N2O5S	InChI=1S/C25H38N2O5S/c1-5-9-20-12-13-24-22(14-20)32-23(16-26(4)25(29)21-10-7-6-8-11-21)18(2)15-27(19(3)17-28)33(24,30)31/h5,9,12-14,18-19,21,23,28H,6-8,10-11,15-17H2,1-4H3/t18-,19-,23-/m1/s1				lincs	LSM-21449;	;formula	C25H38N2O5S
chebi:7716				Obtusifolin 2-glucoside		InChI=1S/C22H22O10/c1-8-6-10-14(17(27)13-9(15(10)25)4-3-5-11(13)24)21(30-2)20(8)32-22-19(29)18(28)16(26)12(7-23)31-22/h3-6,12,16,18-19,22-24,26,28-29H,7H2,1-2H3/t12-,16-,18+,19-,22+/m1/s1	JMDQOFZFOJHOMU-UJPYTVAASA-N	446.405	COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)cc2C(=O)c3cccc(O)c3C(=O)c12	C22H22O10	Obtusifolin 2-glucoside		chebi:22580		cas	120163-18-0;	;kegg	C10381;	;knapsack	C00002848;	;formula	C22H22O10
chebi:128413				1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-[oxo(2-pyridinyl)methyl]-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-phenylethanone		C30H30N4O4	InChI=1S/C30H30N4O4/c1-32-24-15-21(38-2)11-12-22(24)27-28(32)25(16-35)34(29(37)23-10-6-7-13-31-23)19-30(27)17-33(18-30)26(36)14-20-8-4-3-5-9-20/h3-13,15,25,35H,14,16-19H2,1-2H3/t25-/m0/s1	FOKNZSHLFNLQIL-VWLOTQADSA-N	510.585	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)CC5=CC=CC=C5)C(=O)C6=CC=CC=N6)CO				lincs	LSM-39968;	;formula	C30H30N4O4
chebi:102706				3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S,3S)-3-methoxy-2-methyl-4-[methyl-[(1-methyl-4-imidazolyl)sulfonyl]amino]butyl]urea		485.575	C21H32FN5O5S	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)S(=O)(=O)C2=CN(C=N2)C)OC	APPCZAALLCDYNG-FRQCXROJSA-N	InChI=1S/C21H32FN5O5S/c1-15(19(32-5)11-26(4)33(30,31)20-12-25(3)14-23-20)10-27(16(2)13-28)21(29)24-18-8-6-17(22)7-9-18/h6-9,12,14-16,19,28H,10-11,13H2,1-5H3,(H,24,29)/t15-,16+,19+/m0/s1				lincs	LSM-14053;	;formula	C21H32FN5O5S
chebi:105942				2-(4-methoxyphenyl)-1H-quinazolin-4-one		InChI=1S/C15H12N2O2/c1-19-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18)	252.269	C15H12N2O2	HETSSARHFAGODR-UHFFFAOYSA-N	COC1=CC=C(C=C1)C2=NC(=O)C3=CC=CC=C3N2				lincs	LSM-17303;	;formula	C15H12N2O2
chebi:73085				colterol		(+/-)-N-tert-butylarterenol	225.28420	PHSMOUBHYUFTDM-UHFFFAOYSA-N	(+-)-N-tert-butylarterenol	C12H19NO3	InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8/h4-6,11,13-16H,7H2,1-3H3	4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol	(+-)-N-t-butylnoradrenaline	colterol	CC(C)(C)NCC(O)c1ccc(O)c(O)c1	colterolum		chebi:35681	chebi:23981		cas	18866-78-9;	;pmid	473792	6345565;	;formula	C12H19NO3;	;reaxys	2106130
chebi:8870				Rishitin		C14H22O2	222.324	InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1	C[C@@H]1[C@@H](O)[C@H](O)CC2=C1C[C@@H](CC2)C(C)=C	XSCYYIVXGBKTOC-GZZJDILISA-N	Rishitin				cas	18178-54-6;	;kegg	C09715;	;knapsack	C00003178;	;formula	C14H22O2
chebi:101245				N-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	C27H41N3O5	WQZORWGHLUMPIH-CEYNDMKZSA-N	InChI=1S/C27H41N3O5/c1-18-14-30(15-20-5-6-20)19(2)17-35-24-8-7-22(28-26(31)21-9-11-34-12-10-21)13-23(24)27(32)29(3)16-25(18)33-4/h7-8,13,18-21,25H,5-6,9-12,14-17H2,1-4H3,(H,28,31)/t18-,19+,25-/m0/s1	487.633		chebi:24995		lincs	LSM-12613;	;formula	C27H41N3O5
chebi:84400				1,1',2-trilinoleoyl-2'-palmitoyl cardiolipin		(6Z,9Z,21R,33R,44Z,47Z)-24,27,30-trihydroxy-24,30-dioxido-18,36-dioxo-33-(palmitoyloxy)-19,23,25,29,31,35-hexaoxa-24lambda(5),30lambda(5)-diphosphatripentaconta-6,9,44,47-tetraen-21-yl (9Z,12Z)-octadeca-9,12-dienoate	1425.91010	CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/16:0)	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	1'-[1,2-dilinoleoyl-sn-glycero-3-phospho]-3'-[1-linoleoyl-2-palmitoyl-sn-glycero-3-phospho]-glycerol	1'-[1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-3'-[1-(9Z,12Z-octadecadienoyl)-2-hexadecanoyl-sn-glycero-3-phospho]-glycerol	PPNASYWUDWBRIL-CPPVQQPJSA-N	InChI=1S/C79H142O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h21-23,25-27,33-38,73-75,80H,5-20,24,28-32,39-72H2,1-4H3,(H,85,86)(H,87,88)/b25-21-,26-22-,27-23-,36-33-,37-34-,38-35-/t73?,74-,75-/m1/s1	C79H142O17P2		chebi:28494		hmdb	HMDB10244;	;formula	C79H142O17P2
chebi:117536				2-[(1S,3R,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		IVKRNFCOUULTQI-ZTVUFDKISA-N	443.469	CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4F	C23H26FN3O5	InChI=1S/C23H26FN3O5/c1-27(2)21(29)11-14-10-16-15-9-13(7-8-19(15)32-22(16)20(12-28)31-14)25-23(30)26-18-6-4-3-5-17(18)24/h3-9,14,16,20,22,28H,10-12H2,1-2H3,(H2,25,26,30)/t14-,16-,20+,22+/m1/s1				lincs	LSM-28985;	;formula	C23H26FN3O5
chebi:117644				N-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		C31H45N3O7S	VOOFHSDUWYITSP-XTGAJNFRSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-42(5,38)39)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)30(36)17-25-12-7-6-8-13-25/h6-8,12-15,18,22-24,29,32,35H,9-11,16-17,19-21H2,1-5H3/t22-,23-,24-,29+/m1/s1	603.772		chebi:24995		lincs	LSM-29093;	;formula	C31H45N3O7S
chebi:93291				2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-(1-pyrrolidinyl)ethyl]acetamide		CN([C@H](CN1CCCC1)C2=CC=CC=C2)C(=O)CC3=CC(=C(C=C3)Cl)Cl	C21H24Cl2N2O	391.335	InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m1/s1	AEJOEPSMZCEYJN-HXUWFJFHSA-N		chebi:22160		lincs	LSM-3643;	;formula	C21H24Cl2N2O
chebi:97301				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-N-(2-piperidin-1-ylethyl)-7-pyridin-3-yl-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide		FYGMFPVOHAHUKR-MPJJRAAHSA-N	437.536	C24H31N5O3	C1CCN(CC1)CCNC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CN=CC=C5)[C@@H]3N2)CO	InChI=1S/C24H31N5O3/c30-15-19-18-14-29-20(7-6-17(24(29)32)16-5-4-8-25-13-16)21(18)27-22(19)23(31)26-9-12-28-10-2-1-3-11-28/h4-8,13,18-19,21-22,27,30H,1-3,9-12,14-15H2,(H,26,31)/t18-,19-,21+,22-/m0/s1				lincs	LSM-8680;	;formula	C24H31N5O3
chebi:61602				alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap		C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O	alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnose	1593.52990	VQLVENSAFXZPLH-GJJNCVEMSA-N	InChI=1S/C64H108N2O43/c1-13-28(72)38(82)50(55(90)91-13)105-63-51(39(83)29(73)17(5)97-63)106-56-25(65-21(9)69)46(35(79)23(11-67)99-56)101-60-45(89)49(34(78)20(8)94-60)104-62-54(42(86)32(76)16(4)96-62)109-64-52(40(84)30(74)18(6)98-64)107-57-26(66-22(10)70)47(36(80)24(12-68)100-57)102-59-44(88)48(33(77)19(7)93-59)103-61-53(41(85)31(75)15(3)95-61)108-58-43(87)37(81)27(71)14(2)92-58/h13-20,23-64,67-68,71-90H,11-12H2,1-10H3,(H,65,69)(H,66,70)/t13-,14-,15-,16-,17-,18-,19-,20-,23+,24+,25+,26+,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1	(GlcNAc)2 (LRha)8	6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose	alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->2)-alpha-L-Rha-(1->2)-alpha-L-Rha	alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranose	C64H108N2O43				kegg	G01282;	;formula	C64H108N2O43
chebi:89360				PG(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))		C46H79O10P	GPG(40:6)	Phosphatidylglycerol(18:1w9/22:5w6)	823.089	GPG(18:1n9/22:5n6)	1-(9Z-Octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	1-Oleoyl-2-osbondoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(18:1/22:5)	PG(18:1n9/22:5n6)	Phosphatidylglycerol(18:1n9/22:5n6)	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,26,28,32,34,43-44,47-48H,3-10,12,14-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b13-11-,19-17-,22-21-,23-18-,28-26-,34-32-/t43-,44+/m0/s1	PG(18:1w9/22:5w6)	GPG(18:1w9/22:5w6)	Phosphatidylglycerol(40:6)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid	GPG(18:1/22:5)	1-(9Z-Octadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	PG(40:6)	PG(18:1/22:5)	JKAAWGKTGRIKRC-PAOSANONSA-N	1-Oleoyl-2-docosapentaenoyl-sn-glycero-3-phosphoglycerol		chebi:17517		hmdb	HMDB10642;	;pmid	20671299;	;formula	C46H79O10P
chebi:1139				2-Hydroxy-6-oxo-octa-2,4-dienoate		C8H10O4	CCC(=O)\\C=C/C=C(/O)C(O)=O	170.163	UYUFTVIQTSWWST-QVXLNCAUSA-N	2-Hydroxy-6-oxo-octa-2,4-dienoate	InChI=1S/C8H10O4/c1-2-6(9)4-3-5-7(10)8(11)12/h3-5,10H,2H2,1H3,(H,11,12)/b4-3-,7-5+		chebi:25754		kegg	C07123;	;formula	C8H10O4
chebi:70859				neopentalenolactone D(1-)		263.30900	ZMLAXRVFMBEJIF-GCTGHDABSA-M	(1S,4aR,6aS,9aR)-1,8,8-trimethyl-3-oxo-4,4a,6a,7,8,9-hexahydro-3H-pentaleno[6a,1-c]pyran-5-carboxylate	[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)OC(=O)C[C@@]1([H])C(=C2)C([O-])=O	C15H19O4	neopentalenolactone D	InChI=1S/C15H20O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9+,11-,15+/m0/s1		chebi:35757		metacyc	CPD-13623;	;formula	C15H19O4;	;pmid	21250661
chebi:51099				selegiline(1+)		InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/p+1	MEZLKOACVSPNER-UHFFFAOYSA-O	[H][N+](C)(CC#C)C(C)Cc1ccccc1	188.28876	N-methyl-N-(1-methyl-2-phenylethyl)prop-2-yn-1-aminium	C13H18N				formula	C13H18N
chebi:108955				2-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-3-hydroxy-3-phenyl-1-isoindolone		C25H21N3O3	411.453	KUSDAEKSKFAWIZ-UHFFFAOYSA-N	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N3C(=O)C4=CC=CC=C4C3(C5=CC=CC=C5)O	InChI=1S/C25H21N3O3/c1-17-22(24(30)28(26(17)2)19-13-7-4-8-14-19)27-23(29)20-15-9-10-16-21(20)25(27,31)18-11-5-3-6-12-18/h3-16,31H,1-2H3				lincs	LSM-20353;	;formula	C25H21N3O3
chebi:124933				LSM-36391		C14H20N2O7S	PMBONNUBWSXALJ-UHFFFAOYSA-N	COC(=O)CCCCCCC(=O)NN=CC1=CC=C(O1)S(=O)(=O)O	InChI=1S/C14H20N2O7S/c1-22-13(18)7-5-3-2-4-6-12(17)16-15-10-11-8-9-14(23-11)24(19,20)21/h8-10H,2-7H2,1H3,(H,16,17)(H,19,20,21)	360.384		chebi:33555		lincs	LSM-36391;	;formula	C14H20N2O7S
chebi:96762				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		509.621	WYMIJPVEWZCEGL-WFXMLNOXSA-N	InChI=1S/C23H35N5O6S/c1-17-12-28(18(2)15-29)23(30)10-7-11-27-13-19(24-25-27)16-34-21(17)14-26(3)35(31,32)22-9-6-5-8-20(22)33-4/h5-6,8-9,13,17-18,21,29H,7,10-12,14-16H2,1-4H3/t17-,18-,21-/m0/s1	C23H35N5O6S	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8141;	;formula	C23H35N5O6S
chebi:64098				N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine		N-(2-(2,6-Dimethoxyphenoxy)ethyl)-2,3-dihydro-1,4-benzodioxin-2-methanamine	C19H23NO5	345.38960	(2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzodioxan	N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine	InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3	WB4101	COc1cccc(OC)c1OCCNCC1COc2ccccc2O1	(2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzo-1,4-dioxane	WB 4101	GYSZUJHYXCZAKI-UHFFFAOYSA-N	WB-4101		chebi:35618		lincs	LSM-15338;	;pmid	20862454	22179423	18850495	21219971	19041301	20450248	20554480	19686710	19463264	21535246	19114413	7901775	21146475	21475142;	;formula	C19H23NO5;	;reaxys	4206776
chebi:126423				(6R,7S,8R)-4-(2-cyclopropyl-1-oxoethyl)-7-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C1CC1CC(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F	InChI=1S/C26H25FN2O3/c27-21-3-1-2-18(12-21)5-4-17-8-10-20(11-9-17)26-22-14-28(24(31)13-19-6-7-19)15-25(32)29(22)23(26)16-30/h1-3,8-12,19,22-23,26,30H,6-7,13-16H2/t22-,23-,26-/m0/s1	C26H25FN2O3	432.488	KVYFFHXHDYUNDP-FXSPECFOSA-N				lincs	LSM-37988;	;formula	C26H25FN2O3
chebi:83716				2-aminophenylglyoxylic acid		Nc1ccccc1C(=O)C(O)=O	o-aminophenylglyoxylic acid	(2-aminophenyl)(oxo)acetic acid	InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)	165.14610	C8H7NO3	MQMWPBBDMIYYMI-UHFFFAOYSA-N	isatinic acid		chebi:35910		pmid	1510706	5370529	7592320;	;formula	C8H7NO3;	;reaxys	2691287
chebi:116372				1-(4-oxo-2-thieno[3,2-d][1,3]thiazinyl)-N-(phenylmethyl)-3-piperidinecarboxamide		JWDFFUVSYNKJTK-UHFFFAOYSA-N	C1CC(CN(C1)C2=NC3=C(C(=O)S2)SC=C3)C(=O)NCC4=CC=CC=C4	C19H19N3O2S2	385.506	InChI=1S/C19H19N3O2S2/c23-17(20-11-13-5-2-1-3-6-13)14-7-4-9-22(12-14)19-21-15-8-10-25-16(15)18(24)26-19/h1-3,5-6,8,10,14H,4,7,9,11-12H2,(H,20,23)		chebi:48592		lincs	LSM-27826;	;formula	C19H19N3O2S2
chebi:128897				3-cyclohexyl-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-(propan-2-ylamino)methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		531.688	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	RCXZWUYRMIXVKB-DFIYOIEZSA-N	InChI=1S/C28H45N5O5/c1-18(2)29-27(36)30-23-11-12-24-21(13-23)14-26(35)33(20(4)17-34)15-19(3)25(38-24)16-32(5)28(37)31-22-9-7-6-8-10-22/h11-13,18-20,22,25,34H,6-10,14-17H2,1-5H3,(H,31,37)(H2,29,30,36)/t19-,20+,25-/m0/s1	C28H45N5O5		chebi:35618		lincs	LSM-40449;	;formula	C28H45N5O5
chebi:76467				(2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA(4-)		InChI=1S/C47H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,26-27,34-36,40-42,46,57-58H,4,7,10,13,16,19-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,27-26+/t36-,40-,41-,42+,46-/m1/s1	(2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-coenzyme A(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,11Z,14Z,17Z,20Z,23Z)-hexacosa-2,11,14,17,20,23-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	SGFMOELYADHXRG-PUSKVLHNSA-J	C47H70N7O17P3S	(2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA	1130.08200		chebi:58856		formula	C47H70N7O17P3S
chebi:83450				alachlor OXA		MHCYOELBTPOBIU-UHFFFAOYSA-N	InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)	alachlor oxanilic acid	265.30500	C14H19NO4	[(2,6-diethylphenyl)(methoxymethyl)amino](oxo)acetic acid	CCc1cccc(CC)c1N(COC)C(=O)C(O)=O		chebi:35871	chebi:25698		pmid	20206657	15843642	10805235;	;formula	C14H19NO4;	;reaxys	7819651
chebi:32353				ethyl 4-nitrophenyl ethylphosphonate		C10H14NO5P	InChI=1S/C10H14NO5P/c1-3-15-17(14,4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3	C=1C=C(OP(OCC)(CC)=O)C=CC1[N+]([O-])=O	259.196	p-Nitrophenyl-O-ethyl ethylphosphonate	XXUJMEYKYHETBZ-UHFFFAOYSA-N	Ethyl 4-nitrophenyl ethylphosphonate				cas	546-71-4;	;kegg	C13048	D01591;	;formula	C10H14NO5P
chebi:38357				cis-hex-4-enoic acid		C\\C=C/CCC(O)=O	InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/b3-2-	114.14240	(4Z)-hex-4-enoic acid	NIDHFQDUBOVBKZ-IHWYPQMZSA-N	C6H10O2		chebi:38355		beilstein	1720996;	;formula	C6H10O2
chebi:105636				4-[3-oxo-1-(3,4,5-trimethoxyanilino)-1H-isoindol-2-yl]-1-piperidinecarboxylic acid ethyl ester		469.531	JNASXWCREWOTJQ-UHFFFAOYSA-N	InChI=1S/C25H31N3O6/c1-5-34-25(30)27-12-10-17(11-13-27)28-23(18-8-6-7-9-19(18)24(28)29)26-16-14-20(31-2)22(33-4)21(15-16)32-3/h6-9,14-15,17,23,26H,5,10-13H2,1-4H3	CCOC(=O)N1CCC(CC1)N2C(C3=CC=CC=C3C2=O)NC4=CC(=C(C(=C4)OC)OC)OC	C25H31N3O6				lincs	LSM-16999;	;formula	C25H31N3O6
chebi:84599				all-trans-dodecaprenyl diphosphate		WURMRKUXTPWSRM-GNZYJLLNSA-N	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O	C60H100O7P2	995.37930	(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-yl trihydrogen diphosphate	all-trans-dodecaprenyl pyrophosphate	InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/b50-27+,51-29+,52-31+,53-33+,54-35+,55-37+,56-39+,57-41+,58-43+,59-45+,60-47+		chebi:55337		hmdb	HMDB12217;	;metacyc	CPD-9650;	;formula	C60H100O7P2
chebi:59573		chebi:61124		(1->2)-beta-D-mannan		[(2)-beta-D-Manp-(1->)]n	(C6H10O5)n.H2O	0.0	(1->2)-beta-D-mannopyranan	beta-1,2-Man				pmid	12435690	7582029	12117941;	;formula	(C6H10O5)n.H2O
chebi:101195				1-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		VNTQRTFIXZLISU-CSODHUTKSA-N	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CCC(F)(F)F)C)OC)C	InChI=1S/C24H37F3N4O4/c1-6-10-28-23(33)29-18-7-8-19-20(12-18)35-15-17(3)31(11-9-24(25,26)27)13-16(2)21(34-5)14-30(4)22(19)32/h7-8,12,16-17,21H,6,9-11,13-15H2,1-5H3,(H2,28,29,33)/t16-,17+,21+/m0/s1	502.571	C24H37F3N4O4		chebi:24995		lincs	LSM-12564;	;formula	C24H37F3N4O4
chebi:123691				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C36H48N4O5	616.791	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	NYAGJJIVOVZRJD-ZPRXKFAUSA-N	InChI=1S/C36H48N4O5/c1-26-22-40(27(2)25-41)36(43)32-21-31(38-35(42)20-29-11-6-5-7-12-29)13-14-33(32)45-28(3)10-8-9-19-44-34(26)24-39(4)23-30-15-17-37-18-16-30/h5-7,11-18,21,26-28,34,41H,8-10,19-20,22-25H2,1-4H3,(H,38,42)/t26-,27+,28+,34-/m0/s1		chebi:24995		lincs	LSM-35133;	;formula	C36H48N4O5
chebi:130018				LSM-41569		CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)CC3=CC=CC=C3F)C)[C@@H](C)CO	C25H33FN2O4S	YOCBOZXTNPBXJL-YDIMBITNSA-N	InChI=1S/C25H33FN2O4S/c1-5-8-20-11-12-25-23(13-20)32-24(16-27(4)15-21-9-6-7-10-22(21)26)18(2)14-28(19(3)17-29)33(25,30)31/h5-13,18-19,24,29H,14-17H2,1-4H3/t18-,19+,24-/m1/s1	476.606				lincs	LSM-41569;	;formula	C25H33FN2O4S
chebi:93527				5,6-dimethyl-1-(4-methylphenyl)sulfonyl-2-benzimidazolamine		InChI=1S/C16H17N3O2S/c1-10-4-6-13(7-5-10)22(20,21)19-15-9-12(3)11(2)8-14(15)18-16(19)17/h4-9H,1-3H3,(H2,17,18)	C16H17N3O2S	CC1=CC=C(C=C1)S(=O)(=O)N2C3=C(C=C(C(=C3)C)C)N=C2N	315.392	XLIIDMLPBLNVLH-UHFFFAOYSA-N		chebi:35358		lincs	LSM-3954;	;formula	C16H17N3O2S
chebi:62001				galactosyl-glucosyl-heptosyl-(phosphonatoheptosyl)2-(KDO)2-lipid A(10-)		galactosyl-glucosyl-heptosyl-(phosphoheptosyl)2-(Kdo)2-lipid A	ANYWVBWOMFKRSV-MAMQQNSWSA-D	InChI=1S/C143H260N2O73P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-102(162)199-87(66-60-54-48-42-35-29-23-17-11-5)72-104(164)205-128-106(145-100(160)71-86(65-59-53-47-41-34-28-22-16-10-4)198-101(161)67-61-55-49-43-36-30-24-18-12-6)133(195-82-97-110(168)127(204-103(163)70-85(152)64-58-52-46-40-33-27-21-15-9-3)105(134(201-97)218-222(191,192)193)144-99(159)69-84(151)63-57-51-45-39-32-26-20-14-8-2)203-98(126(128)215-219(182,183)184)83-197-142(140(178)179)74-94(212-143(141(180)181)73-88(153)107(165)121(213-143)90(155)76-147)125(124(214-142)92(157)78-149)209-138-118(176)129(131(216-220(185,186)187)122(207-138)91(156)77-148)211-139-119(177)130(210-137-117(175)112(170)109(167)96(202-137)81-196-135-115(173)111(169)108(166)95(79-150)200-135)132(217-221(188,189)190)123(208-139)93(158)80-194-136-116(174)113(171)114(172)120(206-136)89(154)75-146/h84-98,105-139,146-158,165-177H,7-83H2,1-6H3,(H,144,159)(H,145,160)(H,178,179)(H,180,181)(H2,182,183,184)(H2,185,186,187)(H2,188,189,190)(H2,191,192,193)/p-10/t84-,85-,86-,87-,88-,89+,90-,91+,92-,93+,94-,95-,96-,97-,98-,105-,106-,107-,108+,109-,110-,111+,112+,113+,114+,115-,116+,117-,118+,119+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135+,136+,137-,138-,139-,142-,143-/m1/s1	C143H250N2O73P4	3289.385	[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP([O-])(=O)[O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O)O[C@@H]5[C@@H]([C@H](O[C@@H]([C@H]5OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]6[C@@H](C[C@](O[C@@]6([C@@H](CO)O)[H])(OC[C@@H]7[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]8[C@H]([C@@H]([C@H]([C@H](O8)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O7)C([O-])=O)O[C@]9(C([O-])=O)C[C@@H](O)[C@H]([C@](O9)([C@H](O)CO)[H])O)O)O	galactosyl-glucosyl-heptosyl3-KDO2-lipid A-bisphosphate(10-)		chebi:60086		metacyc	CPD0-936;	;formula	C143H250N2O73P4
chebi:120783				N-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide		C1CCC(CC1)NC(=O)C2=NOC3=C2CCCCC3	InChI=1S/C15H22N2O2/c18-15(16-11-7-3-1-4-8-11)14-12-9-5-2-6-10-13(12)19-17-14/h11H,1-10H2,(H,16,18)	262.348	BHOZEJHIADUIMT-UHFFFAOYSA-N	C15H22N2O2				lincs	LSM-32225;	;formula	C15H22N2O2
chebi:131118				LSM-42666		InChI=1S/C28H27N3O3/c32-19-25-28(23-12-10-21(11-13-23)9-8-20-5-2-1-3-6-20)24-17-30(18-27(34)31(24)25)26(33)15-22-7-4-14-29-16-22/h1-14,16,24-25,28,32H,15,17-19H2/t24-,25+,28-/m1/s1	ZAAUORSXPDRDRM-CERRFVOPSA-N	C28H27N3O3	C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)CC3=CN=CC=C3)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	453.533				lincs	LSM-42666;	;formula	C28H27N3O3
chebi:66766				PM-94128		(2S,3S,4S)-4-amino-2,3-dihydroxy-N-{(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl]-3-methylbutyl}-6-methylheptanamide	ZGMSHKBULLTJHQ-UHBFJLORSA-N	InChI=1S/C22H34N2O6/c1-11(2)8-14(23)19(26)20(27)21(28)24-15(9-12(3)4)17-10-13-6-5-7-16(25)18(13)22(29)30-17/h5-7,11-12,14-15,17,19-20,25-27H,8-10,23H2,1-4H3,(H,24,28)/t14-,15-,17-,19-,20-/m0/s1	C22H34N2O6	422.51520	[H][C@]1(Cc2cccc(O)c2C(=O)O1)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@@H](O)[C@@H](N)CC(C)C		chebi:29347	chebi:35681	chebi:38758		pmid	19722511	14572254	9099230;	;formula	C22H34N2O6;	;reaxys	9592808
chebi:18290		chebi:26943		thiamine(1+) diphosphate chloride		thiamine diphosphate chloride	C12H19ClN4O7P2S	InChI=1S/C12H18N4O7P2S.ClH/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21);1H	cocarboxilasa	cocarboxylasum	460.76824	[Cl-].Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(N)n1	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-4-methyl-1,3-thiazolium chloride	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(diphosphooxy)ethyl]-4-methyl-1,3-thiazol-3-ium chloride	YXVCLPJQTZXJLH-UHFFFAOYSA-N	cocarboxylase	Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)-, chloride, P,P'-dioxide	Coenzymate	thiamine pyrophosphate				cas	154-87-0;	;kegg	D01225;	;formula	C12H19ClN4O7P2S;	;beilstein	3875902;	;drugbank	DB01987;	;reaxys	3875902
chebi:83187				enoxastrobin		SYP-Z071	enestroburin	CO\\C=C(\\C(=O)OC)c1ccccc1CO\\N=C(/C)\\C=C\\c1ccc(Cl)cc1	methyl (alphaE)-2-[[[(E)-[(2E)-3-(4-chlorophenyl)-1-methyl-2-propen-1-ylidene]amino]oxy]methyl]-alpha-(methoxymethylene)benzeneacetate	xiwojunzhi	C22H22ClNO4	enoxastrobine	399.86700	VMNULHCTRPXWFJ-UJSVPXBISA-N	methyl (2E)-2-{2-[({(E)-[(3E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino}oxy)methyl]phenyl}-3-methoxyprop-2-enoate	InChI=1S/C22H22ClNO4/c1-16(8-9-17-10-12-19(23)13-11-17)24-28-14-18-6-4-5-7-20(18)21(15-26-2)22(25)27-3/h4-13,15H,14H2,1-3H3/b9-8+,21-15+,24-16+	methyl (2E)-2-{2-[({(E)-[(2E)-3-(4-chlorophenyl)-1-methylprop-2-enylidene]amino}oxy)methyl]phenyl}-3-methoxyacrylate		chebi:86484	chebi:51702	chebi:25248	chebi:36816	chebi:47985		cas	238410-11-2;	;pesticides	enoxastrobin;	;reaxys	23859321;	;formula	C22H22ClNO4;	;pmid	24717155
chebi:22066		chebi:41741		S-phospho-L-cysteine		S-phosphonocysteine	201.13800	MNEMQJJMDDZXRO-REOHCLBHSA-N	S-phosphocysteine	InChI=1S/C3H8NO5PS/c4-2(3(5)6)1-11-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1	S-phosphono-L-cysteine	C3H8NO5PS	(R)-2-amino-3-phosphothiopropanoic acid	N[C@@H](CSP(O)(O)=O)C(O)=O		chebi:47910		cas	115562-30-6;	;drugbank	DB03544;	;reaxys	20197894;	;formula	201.13800	C3H8NO5PS
chebi:94235				2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide		InChI=1S/C23H16ClN5O2/c1-14-5-8-21-20(9-14)28-23(31-21)15-3-2-4-16(10-15)27-22(30)18-11-17(6-7-19(18)24)29-12-25-26-13-29/h2-13H,1H3,(H,27,30)	CC1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)NC(=O)C4=C(C=CC(=C4)N5C=NN=C5)Cl	C23H16ClN5O2	PDNRMSRZWWVJQE-UHFFFAOYSA-N	429.859		chebi:22702		lincs	LSM-4858;	;formula	C23H16ClN5O2
chebi:120375				3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3-oxanyl]benzamide		C1C[C@H]([C@@H](O[C@H]1CC(=O)NC2=NC=CS2)CO)NC(=O)C3=CC(=CC=C3)F	UAJBNBJNFNTHPJ-KFWWJZLASA-N	C18H20FN3O4S	InChI=1S/C18H20FN3O4S/c19-12-3-1-2-11(8-12)17(25)21-14-5-4-13(26-15(14)10-23)9-16(24)22-18-20-6-7-27-18/h1-3,6-8,13-15,23H,4-5,9-10H2,(H,21,25)(H,20,22,24)/t13-,14-,15+/m1/s1	393.434				lincs	LSM-31818;	;formula	C18H20FN3O4S
chebi:24785				iminodiacetate		C4H5NO4	131.08680	NBZBKCUXIYYUSX-UHFFFAOYSA-L	iminodiacetic acid dianion	[O-]C(=O)CNCC([O-])=O	InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/p-2	2,2'-iminodiacetate		chebi:28965		metacyc	CPD-10189;	;um-bbd_compid	c0558;	;pmid	9023192	1735711	8892809;	;formula	C4H5NO4;	;reaxys	3663982
chebi:1178				(2S)-2-isopropylmalate(2-)		BITYXLXUCSKTJS-ZETCQYMHSA-L	(2S)-2-hydroxy-2-(propan-2-yl)butanedioate	174.152	C(C(=O)[O-])[C@](C(=O)[O-])(O)C(C)C	InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2/t7-/m0/s1	(2S)-2-Isopropylmalate	C7H10O5		chebi:28107		kegg	C02504;	;metacyc	3-CARBOXY-3-HYDROXY-ISOCAPROATE;	;formula	C7H10O5
chebi:99640				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]urea		CC1=C(C(=NO1)C)NC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)N3CCN(CC3)C	C19H31N5O5	409.481	ZKSUBHWMVQQNNI-BZUAXINKSA-N	InChI=1S/C19H31N5O5/c1-12-18(13(2)29-22-12)21-19(27)20-15-5-4-14(28-16(15)11-25)10-17(26)24-8-6-23(3)7-9-24/h14-16,25H,4-11H2,1-3H3,(H2,20,21,27)/t14-,15-,16-/m1/s1				lincs	LSM-11019;	;formula	C19H31N5O5
chebi:94567				LSM-5437		C[C@@H]1CC[C@H]2C[C@@H](C(=CC=CC=C[C@H](C[C@H](C(=O)[C@@H]([C@@H](C(=C[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC	990.208	BUROJSBIWGDYCN-DHGBBOBXSA-N	InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1	C53H84NO14P		chebi:24995	chebi:25106		lincs	LSM-5437;	;formula	C53H84NO14P
chebi:95479				N-[[(2S,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		XXZIILLLBOPLBY-ISJRUSPKSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)C(=O)CC3=CC=NC=C3)[C@@H](C)CO	InChI=1S/C26H32N4O5/c1-17-14-30(18(2)16-31)26(34)22-11-21(6-5-19(3)32)13-28-25(22)35-23(17)15-29(4)24(33)12-20-7-9-27-10-8-20/h7-11,13,17-19,23,31-32H,12,14-16H2,1-4H3/t17-,18+,19-,23-/m1/s1	480.557	C26H32N4O5		chebi:35618		lincs	LSM-6858;	;formula	C26H32N4O5
chebi:114121				1-[[(2R,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-fluorophenyl)-1-methylurea		FEPFVQGWSVEBSO-LPMFXHHGSA-N	InChI=1S/C22H26BrFN4O4/c1-13-10-28(14(2)12-29)21(30)16-8-15(23)9-25-20(16)32-19(13)11-27(3)22(31)26-18-7-5-4-6-17(18)24/h4-9,13-14,19,29H,10-12H2,1-3H3,(H,26,31)/t13-,14-,19+/m1/s1	C22H26BrFN4O4	509.369	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)NC3=CC=CC=C3F)Br)[C@H](C)CO				lincs	LSM-25553;	;formula	C22H26BrFN4O4
chebi:51221				zinc tetraphenylporphyrin		(5,10,15,20-tetraphenylporphyrinato)zinc	[5,10,15,20-tetraphenylporphyrinato(2-)-kappa(4)N(21),N(22),N(23),N(24)]zinc	c1ccc(cc1)C1=C2C=CC3=[N]2[Zn]24n5c1ccc5C(c1ccccc1)=C1C=CC(C(c5ccccc5)=c5ccc(=C3c3ccccc3)n25)=[N]41	C44H28N4Zn	InChI=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;	5,10,15,20-tetraphenyl-21H,23H-porphine zinc	zinc meso-tetraphenylporphine	XPVVGUHKLPZAEN-DAJBKUBHSA-N	tetraphenylporphyrin zinc complex	(SP-4-1)-(5,10,15,20-tetraphenyl-21H,23H-porphinato(2-)-N(21),N(22),N(23),N(24))zinc	(SP-4-1)-(5,10,15,20-tetraphenyl-21H,23H-porphinato(2-)-kappaN(21),kappaN(22),kappaN(23),kappaN(24))zinc	678.11008	tetraphenylporphyrinzinc(II)	tetraphenylporphinatozinc(II)				cas	14074-80-7;	;beilstein	635258;	;formula	C44H28N4Zn
chebi:31212				Ancistrobrevine A		PMARDQMILVWQBL-DLBZAZTESA-N	C27H33NO4	Ancistrobrevine A	COc1cc2C[C@H](C)N(C)[C@H](C)c2c(OC)c1-c1ccc(OC)c2c(OC)cc(C)cc12	435.556	InChI=1S/C27H33NO4/c1-15-11-20-19(9-10-21(29-5)25(20)22(12-15)30-6)26-23(31-7)14-18-13-16(2)28(4)17(3)24(18)27(26)32-8/h9-12,14,16-17H,13H2,1-8H3/t16-,17+/m0/s1				kegg	C12342;	;formula	C27H33NO4
chebi:69038				Katimborine		ASAXLUXKTGJUKN-KNEOXYRNSA-N	N-methyl-4-O-beta-neohesperidosyl-2-quinolone	N-methyl-4-O-[alpha-L-rhamnopyranosyl-(1->2)beta-D-glucopyranosyl]-2-quinolone	[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1cc(=O)n(C)c2ccccc12	C22H29NO11	483.46580	InChI=1S/C22H29NO11/c1-9-15(26)17(28)19(30)21(31-9)34-20-18(29)16(27)13(8-24)33-22(20)32-12-7-14(25)23(2)11-6-4-3-5-10(11)12/h3-7,9,13,15-22,24,26-30H,8H2,1-2H3/t9-,13+,15-,16+,17+,18-,19+,20+,21-,22+/m0/s1				pmid	21985060;	;formula	C22H29NO11
chebi:98664				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		ISBRQPNQXSURAN-YFTGCYBESA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	InChI=1S/C28H34N2O6/c1-17(18-5-3-2-4-6-18)29-26(32)15-21-14-23-22-13-20(30-28(33)19-9-11-34-12-10-19)7-8-24(22)36-27(23)25(16-31)35-21/h2-8,13,17,19,21,23,25,27,31H,9-12,14-16H2,1H3,(H,29,32)(H,30,33)/t17-,21-,23+,25+,27-/m0/s1	C28H34N2O6	494.580				lincs	LSM-10043;	;formula	C28H34N2O6
chebi:50295				1,9-dideoxyforskolin		7beta-acetoxy-8,13-epoxy-6beta-hydroxylabd-14-en-11-one	(3R,4aS,5S,6S,6aS,10aS,10bR)-5-(acetyloxy)-3-ethenyldodecahydro-6-hydroxy-3,4a,7,7,10a-pentamethyl-1H-naphtho(2,1-b)pyran-1-one	[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]1(C)CCCC2(C)C)C=C	ZKZMDXUDDJYAIB-SUCLLAFCSA-N	(3R,4aS,5S,6S,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate	InChI=1S/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(25)18(26-13(2)23)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3/t15-,16+,17-,18-,20-,21+,22-/m0/s1	C22H34O5	378.50236	(3R-(3alpha,4abeta,5beta,6beta,6aalpha,10abeta,10balpha))-5-(acetyloxy)-3-ethenyldodecahydro-6-hydroxy-3,4a,7,7,10a-pentamethyl-1H-naphtho(2,1-b)pyran-1-one		chebi:47622		cas	64657-18-7;	;formula	C22H34O5;	;lipid_maps_instance	LMPR0104030009;	;beilstein	5304980;	;pmid	19831022	16749796;	;reaxys	5304980
chebi:6456				lidocaine		alpha-diethylamino-2,6-dimethylacetanilide	2-(Diethylamino)-2',6'-acetoxylidide	CCN(CC)CC(=O)Nc1c(C)cccc1C	C14H22N2O	N-(2,6-dimethylphenyl)-N(2),N(2)-diethylglycinamide	InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)	Lidocaine	2-(Diethylamino)-N-(2,6-dimethylphenyl)acetamide	NNJVILVZKWQKPM-UHFFFAOYSA-N	Lidoderm	234.33736		chebi:29347		wikipedia	Lidocaine;	;cas	137-58-6;	;lincs	LSM-3165;	;kegg	D00358	C07073;	;hmdb	HMDB14426;	;formula	C14H22N2O;	;patent	GB758224	US2441498	GB706409;	;beilstein	2215784;	;drugbank	DB00281;	;pmid	15056998	11431418	16668583	11120381	17214917	11692349	18940244	11106996;	;reaxys	2215784
chebi:91927				2-[6-(cyclopentylamino)-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol		335.359	C15H21N5O4	SQMWSBKSHWARHU-UHFFFAOYSA-N	C1CCC(C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O	InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)		chebi:26394		lincs	LSM-1867;	;formula	C15H21N5O4
chebi:53016				sulfamethoxazole hydroxylamine		4-(hydroxyamino)-N-(5-methylisoxazol-3-yl)benzenesulfonamide	SMX-NHOH	C10H11N3O4S	Smx-HA	4-(Hydroxyamino)-N-(5-methyl-3-isoxazolyl)benzenesulfonamide	MJAMPGKHIZXVFJ-UHFFFAOYSA-N	269.27700	InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13)	Sulfamethoxazole hydroxylamine	Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1		chebi:35358		beilstein	6336217;	;cas	114438-33-4;	;pmid	11350866	16473451	8062495	7628308	15588915	20221587	1997006	11448455	1686233	1997005	10843725	19997042	10506572;	;formula	C10H11N3O4S;	;reaxys	6336217
chebi:38534				1-(methylsulfanyl)acetaldoxime		TYEVWCPZVQACAE-UHFFFAOYSA-N	CSC(C)=NO	Methyl thioacetohydroxamate	Methyl N-hydroxyacetimidothioate	1-(Methylthio)acetaldehyde oxime	C3H7NOS	Methyl N-hydroxyethanimidothioate	105.15982	Methomyl oxime	InChI=1S/C3H7NOS/c1-3(4-5)6-2/h5H,1-2H3	1-(Methylthio)acetaldoxime	methyl N-hydroxyethanimidothioate		chebi:86315		beilstein	1901214;	;cas	13749-94-5;	;formula	C3H7NOS
chebi:127473				(2R,3R)-1-acetyl-3-[4-(1-cyclopentenyl)phenyl]-2-(hydroxymethyl)-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-6-carboxamide		MSODIOVDXIJOKS-LEWJYISDSA-N	InChI=1S/C23H31N3O3/c1-15(2)24-22(29)25-13-23(14-25)21(20(12-27)26(23)16(3)28)19-10-8-18(9-11-19)17-6-4-5-7-17/h6,8-11,15,20-21,27H,4-5,7,12-14H2,1-3H3,(H,24,29)/t20-,21+/m0/s1	CC(C)NC(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C)CO)C3=CC=C(C=C3)C4=CCCC4	C23H31N3O3	397.511				lincs	LSM-39031;	;formula	C23H31N3O3
chebi:93545				2-[[4-(2-thiophen-2-yl-4-quinazolinyl)-1-piperazinyl]sulfonyl]benzoic acid ethyl ester		UONYMHZUNCSOPQ-UHFFFAOYSA-N	508.616	CCOC(=O)C1=CC=CC=C1S(=O)(=O)N2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C5=CC=CS5	C25H24N4O4S2	InChI=1S/C25H24N4O4S2/c1-2-33-25(30)19-9-4-6-12-22(19)35(31,32)29-15-13-28(14-16-29)24-18-8-3-5-10-20(18)26-23(27-24)21-11-7-17-34-21/h3-12,17H,2,13-16H2,1H3				lincs	LSM-3978;	;formula	C25H24N4O4S2
chebi:121600				2-[[(4-chloro-1-methyl-3-pyrazolyl)-oxomethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester		VXGYSHUXSLXNGW-UHFFFAOYSA-N	C15H16ClN3O3S	CN1C=C(C(=N1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)OC)Cl	353.825	InChI=1S/C15H16ClN3O3S/c1-19-7-9(16)12(18-19)13(20)17-14-11(15(21)22-2)8-5-3-4-6-10(8)23-14/h7H,3-6H2,1-2H3,(H,17,20)		chebi:48436		lincs	LSM-33043;	;formula	C15H16ClN3O3S
chebi:31700				Iobenzamic acid		Iobenzamic acid	C16H13I3N2O3				cas	3115-05-7;	;kegg	D01313;	;formula	C16H13I3N2O3
chebi:33199		chebi:8503	chebi:26303		propynoic acid		2-propynoic acid	Acetylenecarboxylic acid	Propinsaeure	propargylic acid	C3H2O2	OC(=O)C#C	propinic acid	carboxyacetylene	HC#CCOOH	Propiolsaeure	70.04680	Propiolic acid	InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)	UORVCLMRJXCDCP-UHFFFAOYSA-N	acetylenic acid	prop-2-ynoic acid		chebi:25413	chebi:79020	chebi:26666	chebi:73477	chebi:25380		beilstein	878176;	;kegg	C00804;	;hmdb	HMDB06804;	;gmelin	81893;	;formula	C3H2O2;	;cas	471-25-0;	;pmid	10564044	21443194	11052721	10814124;	;reaxys	878176
chebi:18414		chebi:830	chebi:19221		2',4'-dihydroxyacetophenone		InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3	Resacetophenone	SULYEHHGGXARJS-UHFFFAOYSA-N	C8H8O3	CC(=O)c1ccc(O)cc1O	2',4'-Dihydroxyacetophenone	1-(2,4-dihydroxyphenyl)ethanone	2,4-Dihydroxyacetophenone	152.14732	4-Acetylresorcinol		chebi:23776		cas	89-84-9;	;kegg	C03663;	;formula	C8H8O3
chebi:61205				docosatetraenoic acid		C22:4	22:4	docosatetraenoic acids		chebi:26208	chebi:59202	chebi:15904		reaxys	13420898
chebi:124695				4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(1-oxo-2-phenylethyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid		VWLXYKZHRWDJAR-DUELTEGESA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	573.681	InChI=1S/C33H39N3O6/c1-22-18-36(23(2)21-37)32(39)17-27-16-28(34-31(38)15-24-7-5-4-6-8-24)13-14-29(27)42-30(22)20-35(3)19-25-9-11-26(12-10-25)33(40)41/h4-14,16,22-23,30,37H,15,17-21H2,1-3H3,(H,34,38)(H,40,41)/t22-,23+,30-/m1/s1	C33H39N3O6		chebi:22160		lincs	LSM-36137;	;formula	C33H39N3O6
chebi:88307				N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-alpha-glutamine		459.407	IEKOTSCYBBDIJC-UHFFFAOYSA-N	N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-alpha-glutamine	InChI=1S/C22H32Cl2N2O4/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28)	ClC1=C(C=C(C(=O)NC(CCC(=O)O)C(N(CCCCC)CCCCC)=O)C=C1)Cl	C22H32Cl2N2O4		chebi:23697	chebi:22702	chebi:35735		lincs	LSM-4389;	;formula	C22H32Cl2N2O4
chebi:99814				2-[(3S,6aR,8R,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		C19H26N2O6	YFRMSEXFMHDWES-BORJPKMPSA-N	378.420	InChI=1S/C19H26N2O6/c22-13-8-20-15-3-2-14(27-18(15)10-24-9-13)6-19(23)21-7-12-1-4-16-17(5-12)26-11-25-16/h1,4-5,13-15,18,20,22H,2-3,6-11H2,(H,21,23)/t13-,14+,15+,18-/m0/s1	C1C[C@@H]2[C@H](COC[C@H](CN2)O)O[C@H]1CC(=O)NCC3=CC4=C(C=C3)OCO4				lincs	LSM-11193;	;formula	C19H26N2O6
chebi:36542				sialopentaosylceramide				chebi:28892		formula	
chebi:59761				methyl phosphate(2-)		COP([O-])([O-])=O	CAAULPUQFIIOTL-UHFFFAOYSA-L	MMP	methyl phosphate	InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)/p-2	monomethyl phosphate	methyl phosphate dianion	110.00590	CH3O4P				beilstein	3904147;	;gmelin	324284;	;pmid	7584140;	;formula	CH3O4P
chebi:2966				BQ 485		Perhydroazepino-N-carbonyl-L-Leu-D-Trp-D-Trp	ZBJNAHVLKNFOPP-OJDZSJEKSA-N	InChI=1S/C35H44N6O5/c1-22(2)17-29(40-35(46)41-15-9-3-4-10-16-41)32(42)38-30(18-23-20-36-27-13-7-5-11-25(23)27)33(43)39-31(34(44)45)19-24-21-37-28-14-8-6-12-26(24)28/h5-8,11-14,20-22,29-31,36-37H,3-4,9-10,15-19H2,1-2H3,(H,38,42)(H,39,43)(H,40,46)(H,44,45)/t29-,30+,31+/m0/s1	628.762	BQ 485	CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O	C35H44N6O5		chebi:16670		cas	141594-26-5;	;kegg	C11362;	;formula	C35H44N6O5
chebi:72836				1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol(1-)		838.07710	InChI=1S/C43H83O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35,38-43,46-50H,3-34H2,1-2H3,(H,51,52)/p-1/t35-,38-,39-,40+,41-,42-,43-/m1/s1	1-palmitoyl-2-stearoyl-sn-glycero-3-phospho-D-myo-inositol(1-)	NEXFZIYXCPIHEF-BHIZUYRXSA-M	C43H82O13P	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	(2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	PI(16:0/18:0)	1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol)		chebi:74232	chebi:64875		formula	C43H82O13P
chebi:79481				3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one		364.90600	CLXNUVCBDCPVIW-DROYVCBLSA-N	CC(=O)O[C@H]1CCC2=C3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3C[C@@H](Cl)[C@]2(C)C1	C21H29ClO3	InChI=1S/C21H29ClO3/c1-12(23)25-13-4-5-16-14-8-9-20(2)17(6-7-19(20)24)15(14)10-18(22)21(16,3)11-13/h13,15,17-18H,4-11H2,1-3H3/t13-,15+,17-,18+,20-,21+/m0/s1				kegg	C14957;	;formula	C21H29ClO3
chebi:17537		chebi:6316	chebi:13184	chebi:21416		Tyr-Arg		L-Tyrosyl-L-arginine	N(2)-L-tyrosyl-L-arginine	C15H23N5O4	L-tyrosyl-L-arginine	337.375	Kyotorphin	C1=CC(C[C@@H](C(N[C@H](C(=O)O)CCCNC(=N)N)=O)N)=CC=C1O	InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1	Tyr-Arg	JXNRXNCCROJZFB-RYUDHWBXSA-N		chebi:46761		beilstein	2676962;	;cas	70904-56-2;	;kegg	C02993;	;formula	C15H23N5O4
chebi:2450				aculeacin A		Aculeacin A	CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CC(N)=O	1079.24020	InChI=1S/C51H82N8O17/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-37(66)53-32-23-35(64)47(72)57-49(74)41-42(67)27(2)25-59(41)51(76)39(34(63)24-36(52)65)55-48(73)40(44(69)43(68)29-18-20-30(61)21-19-29)56-46(71)33-22-31(62)26-58(33)50(75)38(28(3)60)54-45(32)70/h18-21,27-28,31-35,38-44,47,60-64,67-69,72H,4-17,22-26H2,1-3H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t27-,28+,31+,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,44-,47+/m0/s1	aculeacin A	Aculeacins	C51H82N8O17	FBCLKBXYZRAXNA-PDIPHZEPSA-N	C51H85N7O16		chebi:24533	chebi:46895		kegg	C01776;	;formula	C51H82N8O17	C51H85N7O16;	;cas	58814-86-1;	;reaxys	26317172;	;metacyc	CPD-13365;	;knapsack	C00016077;	;pmid	7042671	7042670	324959	7425782	324960	3325782
chebi:113645				(2S,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		OVBQAIOLOOTXQW-NJNPRVFISA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	InChI=1S/C24H34N4O3/c1-17-13-28(18(2)16-29)24(30)20-7-6-8-21(26(3)4)23(20)31-22(17)15-27(5)14-19-9-11-25-12-10-19/h6-12,17-18,22,29H,13-16H2,1-5H3/t17-,18+,22+/m0/s1	426.553	C24H34N4O3		chebi:23665		lincs	LSM-25077;	;formula	C24H34N4O3
chebi:78099				trioxilin B3(1-)		C20H33O5	trioxilin B3 anion	CCCCC\\C=C/C[C@@H](O)[C@H](O)C(O)\\C=C/C\\C=C/CCCC([O-])=O	InChI=1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/p-1/b7-6-,11-8-,15-12-/t17-,18?,20+/m1/s1	(10,11S,12R)-trihydroxy-(5Z,8Z,14Z)-icosatrienoate(1-)	353.47360	GOHNIXDAQODZKP-OZPSOFALSA-M	(5Z,8Z,11S,12R,14Z)-10,11,12-trihydroxyicosa-5,8,14-trienoate	(10,11S,12R)-trihydroxy-(5Z,8Z,14Z)-eicosatrienoate		chebi:78415		formula	C20H33O5
chebi:111907				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C24H39N3O6S/c1-17-13-27(14-19-8-10-32-11-9-19)18(2)16-33-22-7-6-20(25-34(5,29)30)12-21(22)24(28)26(3)15-23(17)31-4/h6-7,12,17-19,23,25H,8-11,13-16H2,1-5H3/t17-,18+,23-/m0/s1	PYPATSURXBWVGX-IXFSTUDKSA-N	497.650	C24H39N3O6S	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CCOCC3		chebi:24995		lincs	LSM-23320;	;formula	C24H39N3O6S
chebi:131258				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		455.504	C24H29N3O6	InChI=1S/C24H29N3O6/c1-27(2)22(29)12-17-11-19-18-10-15(6-9-20(18)33-23(19)21(13-28)32-17)26-24(30)25-14-4-7-16(31-3)8-5-14/h4-10,17,19,21,23,28H,11-13H2,1-3H3,(H2,25,26,30)/t17-,19+,21-,23-/m0/s1	RNEATWJSKJKSLU-FTJYFCJYSA-N	CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)OC				lincs	LSM-21838;	;formula	C24H29N3O6
chebi:108652				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		InChI=1S/C33H35N5O5/c1-21-18-38(22(2)20-39)32(41)26-11-7-13-28(35-31(40)24-14-16-34-17-15-24)30(26)43-29(21)19-37(3)33(42)36-27-12-6-9-23-8-4-5-10-25(23)27/h4-17,21-22,29,39H,18-20H2,1-3H3,(H,35,40)(H,36,42)/t21-,22+,29+/m0/s1	581.663	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	UCPVSNSDYZNCRX-DKGMKSHISA-N	C33H35N5O5				lincs	LSM-20051;	;formula	C33H35N5O5
chebi:75725				(R,R)-tramadol		InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1	TVYLLZQTGLZFBW-ZBFHGGJFSA-N	(+)-trans-2-(Dimethylaminomethyl)-1-(m-methoxyphenyl)cyclohexanol	C16H25NO2	263.37520	(+)-tramadol	(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol	COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(C)C		chebi:75722		wikipedia	Tramadol;	;lincs	LSM-5221;	;kegg	C07153	D08623;	;formula	C16H25NO2;	;cas	123154-38-1	27203-92-5;	;reaxys	9590387
chebi:91403				2-(carbamoylamino)-5-(4-fluorophenyl)-3-thiophenecarboxamide		C12H10FN3O2S	279.292	C1=CC(=CC=C1C2=CC(=C(S2)NC(=O)N)C(=O)N)F	SAYGKHKXGCPTLX-UHFFFAOYSA-N	InChI=1S/C12H10FN3O2S/c13-7-3-1-6(2-4-7)9-5-8(10(14)17)11(19-9)16-12(15)18/h1-5H,(H2,14,17)(H3,15,16,18)				lincs	LSM-1136;	;formula	C12H10FN3O2S
chebi:57891				trans-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide(1-)		173.53100	trans-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide	InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2-	[O-]C(=O)\\C=C1OC(=O)C(Cl)=C/1	(2Z)-(4-chloro-5-oxofuran-2(5H)-ylidene)acetate	trans-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide anion	ADSGHWJRPOXXTD-IHWYPQMZSA-M	C6H2ClO4		chebi:35757		formula	C6H2ClO4
chebi:99497				N-[(2R,4aS,12aR)-2-[2-[(1,3-dimethyl-4-pyrazolyl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide		C28H30FN5O5	LLFGMIFPADLUOD-PBXXJUDPSA-N	CC1=NN(C=C1NC(=O)C[C@H]2CC[C@H]3[C@@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=CC(=CC=C5)F)C(=O)N3C)C	InChI=1S/C28H30FN5O5/c1-16-22(14-33(2)32-16)31-26(35)13-20-8-9-23-25(39-20)15-38-24-10-7-19(12-21(24)28(37)34(23)3)30-27(36)17-5-4-6-18(29)11-17/h4-7,10-12,14,20,23,25H,8-9,13,15H2,1-3H3,(H,30,36)(H,31,35)/t20-,23+,25+/m1/s1	535.568				lincs	LSM-10876;	;formula	C28H30FN5O5
chebi:97458				(3S,6aR,8R,10aR)-N-(4-chlorophenyl)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		494.024	SYCYKHHPUCXRJT-AFXVXQJMSA-N	InChI=1S/C25H36ClN3O5/c26-18-6-8-19(9-7-18)28-25(32)29-14-20(30)15-33-16-23-22(29)11-10-21(34-23)12-24(31)27-13-17-4-2-1-3-5-17/h6-9,17,20-23,30H,1-5,10-16H2,(H,27,31)(H,28,32)/t20-,21+,22+,23-/m0/s1	C25H36ClN3O5	C1CCC(CC1)CNC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3C(=O)NC4=CC=C(C=C4)Cl)O				lincs	LSM-8837;	;formula	C25H36ClN3O5
chebi:125503				(2S,3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol		319.439	CC(C)C[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1O)OC)OC	C19H29NO3	InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m0/s1	WEQLWGNDNRARGE-XIRDDKMYSA-N				lincs	LSM-37007;	;formula	C19H29NO3
chebi:93223				(9-oxo-2-fluorenyl)phosphonic acid		WYIOZYLMKJEOIK-UHFFFAOYSA-N	260.182	InChI=1S/C13H9O4P/c14-13-11-4-2-1-3-9(11)10-6-5-8(7-12(10)13)18(15,16)17/h1-7H,(H2,15,16,17)	C13H9O4P	C1=CC=C2C(=C1)C3=C(C2=O)C=C(C=C3)P(=O)(O)O				lincs	LSM-3559;	;formula	C13H9O4P
chebi:58913				delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside-3'-O-beta-D-glucoside(1-)		YHLZPXCREROAPG-YEQKKNNOSA-M	OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	C30H31O20	711.55510	2-[3-(beta-D-glucopyranosyloxy)-4,5-dihydroxyphenyl]-7-hydroxy-5-oxidochromenium-3-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside	delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside-3'-O-beta-D-glucoside anion	InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-2-9(1-13(34)21(15)38)28-16(5-11-12(33)3-10(32)4-14(11)46-28)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p-1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1		chebi:35757		formula	C30H31O20
chebi:61574				D-glycero-alpha-D-manno-heptose 1-phosphate(2-)		288.14590	KMEJCSKJXSBBAN-ZUHYCWGWSA-L	D-glycero-alpha-D-manno-heptopyranose 1-phosphate	C7H13O10P	[H][C@@]1(O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO	1-O-phosphonato-D-glycero-alpha-D-manno-heptopyranose	D-glycero-alpha-D-manno-heptose 1-phosphate	InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1		chebi:60002		metacyc	CPD-12335;	;formula	C7H13O10P
chebi:71065				N-hexadecadienoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	C39H71NO8	1-O-beta-D-glucosyl-N-hexadecadienoyl-15-methylhexadecasphing-4-enine		chebi:70815		formula	C39H71NO8
chebi:116497				1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methylideneamino]-4-triazolecarboxamide		InChI=1S/C23H24N8O4/c1-4-33-17-11-7-16(8-12-17)20-19(26-30-31(20)22-21(24)28-35-29-22)23(32)27-25-13-15-5-9-18(10-6-15)34-14(2)3/h5-14H,4H2,1-3H3,(H2,24,28)(H,27,32)	CCOC1=CC=C(C=C1)C2=C(N=NN2C3=NON=C3N)C(=O)NN=CC4=CC=C(C=C4)OC(C)C	C23H24N8O4	BESGKGKKXGQWKT-UHFFFAOYSA-N	476.489				lincs	LSM-27952;	;formula	C23H24N8O4
chebi:123580				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,5R,6S)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetamide		477.459	C1C[C@H]([C@H](O[C@H]1CC(=O)NCC2=CC3=C(C=C2)OCO3)CO)NC(=O)NC4=C(C=CC(=C4)F)F	InChI=1S/C23H25F2N3O6/c24-14-2-4-16(25)18(8-14)28-23(31)27-17-5-3-15(34-21(17)11-29)9-22(30)26-10-13-1-6-19-20(7-13)33-12-32-19/h1-2,4,6-8,15,17,21,29H,3,5,9-12H2,(H,26,30)(H2,27,28,31)/t15-,17-,21-/m1/s1	RFHDZNJROOVZQK-QLVMHMETSA-N	C23H25F2N3O6				lincs	LSM-35022;	;formula	C23H25F2N3O6
chebi:86306				ENPVVHFFYNIVTPRTP		LBDIQSJMOHJIEG-RAOSYMPNSA-N	L-glutaminyl-L-asparaginyl-L-prolyl-L-valyl-L-valyl-L-histidyl-L-phenylalanyl-L-phenylalanyl-L-tyrosyl-L-asparaginyl-L-isoleucyl-L-valyl-L-threonyl-L-prolyl-L-arginyl-L-threonyl-L-proline	Glu-Asn-Pro-Val-Val-His-Phe-Phe-Tyr-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro	InChI=1S/C96H141N25O24/c1-11-51(8)76(91(140)115-75(50(6)7)90(139)118-78(53(10)123)93(142)120-38-20-27-67(120)86(135)106-60(26-18-36-104-96(101)102)80(129)117-77(52(9)122)94(143)121-39-21-29-69(121)95(144)145)116-85(134)65(44-71(99)126)110-83(132)63(42-56-30-32-58(124)33-31-56)108-81(130)61(40-54-22-14-12-15-23-54)107-82(131)62(41-55-24-16-13-17-25-55)109-84(133)64(43-57-46-103-47-105-57)111-88(137)73(48(2)3)114-89(138)74(49(4)5)113-87(136)68-28-19-37-119(68)92(141)66(45-72(100)127)112-79(128)59(97)34-35-70(98)125/h12-17,22-25,30-33,46-53,59-69,73-78,122-124H,11,18-21,26-29,34-45,97H2,1-10H3,(H2,98,125)(H2,99,126)(H2,100,127)(H,103,105)(H,106,135)(H,107,131)(H,108,130)(H,109,133)(H,110,132)(H,111,137)(H,112,128)(H,113,136)(H,114,138)(H,115,140)(H,116,134)(H,117,129)(H,118,139)(H,144,145)(H4,101,102,104)/t51?,52?,53?,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,73-,74-,75-,76-,77-,78-/m0/s1	CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O	2029.29980	E N P V V H F F Y N I V T P R T P	GluAsnProValValHisPhePheTyrAsnIleValThrProArgThrPro	C96H141N25O24		chebi:15841		pmid	26082772;	;formula	C96H141N25O24
chebi:58618				hydrogenselenophosphate		158.94000	JRPHGDYSKGJTKZ-UHFFFAOYSA-L	InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-2	hydrogen phosphoroselenoate	HO3PSe	OP([O-])([O-])=[Se]				gmelin	324118;	;formula	HO3PSe
chebi:82126				Formothion		C6H12NO4PS2	InChI=1S/C6H12NO4PS2/c1-7(5-8)6(9)4-14-12(13,10-2)11-3/h5H,4H2,1-3H3	AIKKULXCBHRFOS-UHFFFAOYSA-N	COP(=S)(OC)SCC(=O)N(C)C=O	257.26800		chebi:35356		cas	2540-82-1;	;kegg	C18988;	;formula	C6H12NO4PS2
chebi:78086				tetratriacontatetraenoate		Tetratriacontatetraenoate	[O-]C([*])=O	499.8311	C34H59O2		chebi:76567	chebi:58950		formula	C34H59O2
chebi:61831				beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-beta-D-GlcpNAc-(1->3)-beta-D-Galp		CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O	InChI=1S/C26H45NO21/c1-6(31)27-11-15(35)13(33)10(46-24(11)48-22-14(34)8(3-29)43-23(41)20(22)40)5-42-25-19(39)17(37)21(9(4-30)45-25)47-26-18(38)16(36)12(32)7(2-28)44-26/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12+,13-,14+,15-,16+,17-,18-,19-,20-,21-,22+,23-,24+,25-,26+/m1/s1	707.62960	NVPDZDMVOYAZBT-VQLNLQNLSA-N	C26H45NO21	beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose				pmid	18678667;	;formula	C26H45NO21
chebi:132099				sodium molybdate tetrahydrate		O=[Mo](=O)([O-])[O-].[Na+].[Na+].O.O.O.O	277.970	sodium dioxido(dioxo)molybdenum--water (1/4)	Na2MoO.44H2O	disodium molybdate tetrahydrate	DVOFYPFFCLHONS-UHFFFAOYSA-N	sodium orthomolybdate tetrahydrate	H8MoNa2O8	InChI=1S/Mo.2Na.4H2O.4O/h;;;4*1H2;;;;/q;2*+1;;;;;;;2*-1		chebi:36264		wikipedia	Sodium_molybdate;	;reaxys	16885588;	;formula	H8MoNa2O8
chebi:130476				4-[(3aR,4R,9bR)-1-[cyclopentyl(oxo)methyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		C25H27N3O2	C1CCC(C1)C(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CC=C(C=C5)C#N)N[C@H]3CO	InChI=1S/C25H27N3O2/c26-14-16-5-7-17(8-6-16)19-9-10-22-21(13-19)24-20(23(15-29)27-22)11-12-28(24)25(30)18-3-1-2-4-18/h5-10,13,18,20,23-24,27,29H,1-4,11-12,15H2/t20-,23+,24-/m1/s1	401.502	IJEHWEAQCRVLSA-FGCOXFRFSA-N				lincs	LSM-42025;	;formula	C25H27N3O2
chebi:102717				2-[(2S,5R,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		YLLZUOSUTCBCJJ-GDVKCFTOSA-N	450.526	InChI=1S/C22H27FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-9,12,15,18,20-21,25-26H,10-11,13-14H2,1H3,(H,24,27)/t15-,18-,20+,21+/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	C22H27FN2O5S				lincs	LSM-14064;	;formula	C22H27FN2O5S
chebi:69131				fijianolide D		(1R,3Z,7S,8S,10R,11S,12S,16S,18R)-11,12-Dihydroxy-16-methyl-14-methylene-8-{(E)-2-[(2S)-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]vinyl}-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-dien-5-one	InChI=1S/C30H40O8/c1-18-12-19(2)15-24(31)30(34)27-17-26(25(37-27)11-10-23-14-20(3)16-29(33)36-23)38-28(32)9-5-7-21-6-4-8-22(13-18)35-21/h4-6,9-11,16,18,21-27,30-31,34H,2,7-8,12-15,17H2,1,3H3/b9-5-,11-10+/t18-,21-,22-,23+,24-,25-,26-,27+,30-/m0/s1	CVVBJPYJIWDRMQ-FVRSRKCVSA-N	528.63380	C30H40O8	[H][C@]12CC=C[C@@]([H])(C\\C=C/C(=O)O[C@H]3C[C@@]([H])(O[C@H]3\\C=C\\[C@@H]3CC(C)=CC(=O)O3)[C@@H](O)[C@@H](O)CC(=C)C[C@H](C)C1)O2		chebi:25106		pmid	22129061;	;formula	C30H40O8
chebi:110390				L-2,4,6-trimethylphenylalanine		(2S)-2-amino-3-(2,4,6-trimethylphenyl)propanoic acid	C12H17NO2	InChI=1S/C12H17NO2/c1-7-4-8(2)10(9(3)5-7)6-11(13)12(14)15/h4-5,11H,6,13H2,1-3H3,(H,14,15)/t11-/m0/s1	2,4,6-trimethyl-L-phenylalanine	CRNOZLNQYAUXRK-NSHDSACASA-N	207.269	O=C(O)[C@@H](N)CC1=C(C=C(C=C1C)C)C		chebi:90135	chebi:83822		reaxys	10345192;	;formula	C12H17NO2
chebi:129901				(2S,3S)-6-[cyclobutyl(oxo)methyl]-N-cyclopentyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-1-carboxamide		C1CCC(C1)NC(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)C4CCC4)C5=CC=CC=C5)CO	VCRQDCSREUOWOO-UXHICEINSA-N	C23H31N3O3	397.511	InChI=1S/C23H31N3O3/c27-13-19-20(16-7-2-1-3-8-16)23(14-25(15-23)21(28)17-9-6-10-17)26(19)22(29)24-18-11-4-5-12-18/h1-3,7-8,17-20,27H,4-6,9-15H2,(H,24,29)/t19-,20+/m1/s1				lincs	LSM-41452;	;formula	C23H31N3O3
chebi:86013				2-hydroxytestosterone		InChI=1S/C19H28O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16?,17-,18-,19-/m0/s1	(17beta)-2,17-dihydroxyandrost-4-en-3-one	ZOIPFFUVGMVQGE-GBMNOFRWSA-N	C19H28O3	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C(O)C[C@]34C)[C@@H]1CC[C@@H]2O	2,17beta-dihydroxyandrost-4-en-3-one	304.42380	2-hydroxytestosterone		chebi:47909		pmid	14640697;	;formula	C19H28O3
chebi:19513				2-cis,6-trans,10-trans-geranylneryl diphosphate		2-cis,6-trans,10-trans-geranylneryl diphosphate		chebi:24234		
chebi:124942				[(3aS,4S,9bR)-4-(hydroxymethyl)-5-methyl-8-[2-(3-pyridinyl)ethynyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone		C27H31N3O2	InChI=1S/C27H31N3O2/c1-29-24-12-11-19(9-10-20-6-5-14-28-17-20)16-23(24)26-22(25(29)18-31)13-15-30(26)27(32)21-7-3-2-4-8-21/h5-6,11-12,14,16-17,21-22,25-26,31H,2-4,7-8,13,15,18H2,1H3/t22-,25-,26-/m1/s1	429.555	CN1[C@@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C#CC4=CN=CC=C4)C(=O)C5CCCCC5)CO	RJPOOYBWNWFNOM-DNRSQYFGSA-N				lincs	LSM-36401;	;formula	C27H31N3O2
chebi:84494				4-hydroxy-3-all-trans-heptaprenylbenzoic acid		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(ccc1O)C(O)=O	3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-4-hydroxybenzoic acid	PEMFGDIFKKXFRG-PYHSYOTJSA-N	C42H62O3	InChI=1S/C42H62O3/c1-32(2)15-9-16-33(3)17-10-18-34(4)19-11-20-35(5)21-12-22-36(6)23-13-24-37(7)25-14-26-38(8)27-28-39-31-40(42(44)45)29-30-41(39)43/h15,17,19,21,23,25,27,29-31,43H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,44,45)/b33-17+,34-19+,35-21+,36-23+,37-25+,38-27+	614.93990		chebi:25389		metacyc	CPD-9852;	;formula	C42H62O3
chebi:130369				N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C36H53N3O5	YYSQTLJNJWYMNJ-CBZWUMFZSA-N	InChI=1S/C36H53N3O5/c1-26-22-39(27(2)25-40)36(42)32-21-31(37-35(41)30-16-9-6-10-17-30)18-19-33(32)44-28(3)13-11-12-20-43-34(26)24-38(4)23-29-14-7-5-8-15-29/h6,9-10,16-19,21,26-29,34,40H,5,7-8,11-15,20,22-25H2,1-4H3,(H,37,41)/t26-,27+,28+,34+/m1/s1	607.824	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CCCCC4		chebi:24995		lincs	LSM-41918;	;formula	C36H53N3O5
chebi:109286				4-(4-tert-butylphenoxy)-N-(4,5-dihydrothiazol-2-yl)butanamide		InChI=1S/C17H24N2O2S/c1-17(2,3)13-6-8-14(9-7-13)21-11-4-5-15(20)19-16-18-10-12-22-16/h6-9H,4-5,10-12H2,1-3H3,(H,18,19,20)	IXMAETAZRNHAQE-UHFFFAOYSA-N	320.451	C17H24N2O2S	CC(C)(C)C1=CC=C(C=C1)OCCCC(=O)NC2=NCCS2				lincs	LSM-20683;	;formula	C17H24N2O2S
chebi:104765				1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CNC	570.678	C30H42N4O7	InChI=1S/C30H42N4O7/c1-19-16-34(20(2)17-35)29(36)24-13-22(32-30(37)33-23-9-11-26-27(14-23)40-18-39-26)8-10-25(24)41-21(3)7-5-6-12-38-28(19)15-31-4/h8-11,13-14,19-21,28,31,35H,5-7,12,15-18H2,1-4H3,(H2,32,33,37)/t19-,20+,21+,28+/m0/s1	DZFCVSNNMFSZPA-FDHRJDEYSA-N		chebi:24995		lincs	LSM-16128;	;formula	C30H42N4O7
chebi:126694				(6R,7S,8S)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		393.275	C1CC(C1)C(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br	UUBPIIFPPMSEHX-UXLLHSPISA-N	InChI=1S/C18H21BrN2O3/c19-13-6-4-11(5-7-13)17-14-8-20(18(24)12-2-1-3-12)9-16(23)21(14)15(17)10-22/h4-7,12,14-15,17,22H,1-3,8-10H2/t14-,15+,17-/m0/s1	C18H21BrN2O3				lincs	LSM-38257;	;formula	C18H21BrN2O3
chebi:78265				1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-)		1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine	C46H77NO10P	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	835.07860	InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t42-,43+/m1/s1	LYYHRRPTEXPVOR-SYEOQEKUSA-M	(2S,8R,13Z,16Z,19Z,22Z,25Z,28Z)-2-azaniumyl-8-[(octadecanoyloxy)methyl]-5-oxido-10-oxo-4,6,9-trioxa-5-phosphahentriaconta-13,16,19,22,25,28-hexaen-1-oate 5-oxide		chebi:72084		formula	C46H77NO10P
chebi:113076				N-[3-chloro-4-(1-pyrrolidinyl)phenyl]-2-furancarboxamide		290.745	C15H15ClN2O2	InChI=1S/C15H15ClN2O2/c16-12-10-11(17-15(19)14-4-3-9-20-14)5-6-13(12)18-7-1-2-8-18/h3-6,9-10H,1-2,7-8H2,(H,17,19)	C1CCN(C1)C2=C(C=C(C=C2)NC(=O)C3=CC=CO3)Cl	UHINWAUZILGLLU-UHFFFAOYSA-N				lincs	LSM-24486;	;formula	C15H15ClN2O2
chebi:85166				prostaglandin H2 2-glyceryl ester		XWDRGTGPJCBPGC-PKBBWAGBSA-N	426.54360	CCCCC[C@H](O)\\C=C\\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\\C=C/CCCC(=O)OC(CO)CO	1,3-dihydroxypropan-2-yl (5Z,9S,11R,13E,15S)-15-hydroxy-9,11-epidioxyprosta-5,13-dien-1-oate	C23H38O7	1,3-dihydroxypropan-2-yl (5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl}hept-5-enoate	InChI=1S/C23H38O7/c1-2-3-6-9-17(26)12-13-20-19(21-14-22(20)30-29-21)10-7-4-5-8-11-23(27)28-18(15-24)16-25/h4,7,12-13,17-22,24-26H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,21-,22+/m0/s1		chebi:17389	chebi:35681	chebi:26344	chebi:25702		pmid	22942274;	;formula	C23H38O7
chebi:116603				5-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-1,7-dihydrotetrazolo[1,5-a]pyrimidine		AADORYZVGJDNSZ-UHFFFAOYSA-N	C20H21N5O4	InChI=1S/C20H21N5O4/c1-26-13-6-7-14(18(10-13)28-3)15-11-16(25-20(21-15)22-23-24-25)12-5-8-17(27-2)19(9-12)29-4/h5-11,16H,1-4H3,(H,21,22,24)	395.413	COC1=CC(=C(C=C1)C2=CC(N3C(=N2)N=NN3)C4=CC(=C(C=C4)OC)OC)OC		chebi:51681		lincs	LSM-28058;	;formula	C20H21N5O4
chebi:9455				Terminaline		InChI=1S/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3/t14-,15-,16+,17-,18-,19-,20-,21-,22+,23+/m0/s1	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C	C23H41NO2	Terminaline	363.578	QTNGLMWAVBOBLJ-RCFZRFIHSA-N				cas	15112-49-9;	;kegg	C10825;	;knapsack	C00002266;	;formula	C23H41NO2
chebi:59298				alpha-4-(3-deoxy-L-glycero-tetronoyl)amino-4,6-dideoxy-D-mannose-(1->2)-alpha-4-(3-deoxy-L-glycero-tetronoyl)-amino-4,6-dideoxy-D-mannose		InChI=1S/C20H36N2O13/c1-7-12(22-18(31)10(26)4-6-24)14(28)16(19(32)33-7)35-20-15(29)13(27)11(8(2)34-20)21-17(30)9(25)3-5-23/h7-16,19-20,23-29,32H,3-6H2,1-2H3,(H,21,30)(H,22,31)/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,19+,20-/m1/s1	LRDWEEJXPNQGSD-NYCXTSAZSA-N	4,6-dideoxy-2-O-(4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-alpha-D-mannopyranosyl)-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-alpha-D-mannopyranose	C20H36N2O13	C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC(=O)[C@H](O)CCO	512.50540				pmid	15213154;	;formula	C20H36N2O13
chebi:31092				3,5,7,11,13,15-Heptaoxo-9-hydroxy-hexadecanoyl-[acp]		C16H19O8SR	3,5,7,11,13,15-Heptaoxo-9-hydroxy-hexadecanoyl-[acp]	CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*]				kegg	C12357;	;formula	C16H19O8SR
chebi:82243				Hexachloroacetone		InChI=1S/C3Cl6O/c4-2(5,6)1(10)3(7,8)9	DOJXGHGHTWFZHK-UHFFFAOYSA-N	264.75000	ClC(Cl)(Cl)C(=O)C(Cl)(Cl)Cl	C3Cl6O		chebi:17087		cas	116-16-5;	;kegg	C19122;	;formula	C3Cl6O
chebi:108399				4-tert-butyl-N-[4-(4-morpholinyl)phenyl]benzamide		338.444	ARULSDQRCKOYIO-UHFFFAOYSA-N	CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)N3CCOCC3	InChI=1S/C21H26N2O2/c1-21(2,3)17-6-4-16(5-7-17)20(24)22-18-8-10-19(11-9-18)23-12-14-25-15-13-23/h4-11H,12-15H2,1-3H3,(H,22,24)	C21H26N2O2		chebi:22702		lincs	LSM-19775;	;formula	C21H26N2O2
chebi:109959				N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpropanamide		InChI=1S/C23H33N3O4/c1-7-21(28)25(6)13-20-16(4)12-26(17(5)14-27)23(29)19-10-18(9-8-15(2)3)11-24-22(19)30-20/h10-11,15-17,20,27H,7,12-14H2,1-6H3/t16-,17+,20-/m1/s1	YINCXXWYKWHBGE-FUHIMQAGSA-N	C23H33N3O4	415.527	CCC(=O)N(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CC(C)C)[C@@H](C)CO)C		chebi:35618		lincs	LSM-21386;	;formula	C23H33N3O4
chebi:5008				Fenoxaprop ethyl		C18H16ClNO5	361.777	CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1	Fenoxaprop ethyl	InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3	PQKBPHSEKWERTG-UHFFFAOYSA-N		chebi:35618		cas	66441-23-4;	;kegg	C11024;	;formula	C18H16ClNO5
chebi:98928				N-[(5S,6R,9S)-8-[(4-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C27H34FN3O5	InChI=1S/C27H34FN3O5/c1-6-25(32)29-21-11-12-22-23(13-21)36-16-18(3)31(26(33)19-7-9-20(28)10-8-19)14-17(2)24(35-5)15-30(4)27(22)34/h7-13,17-18,24H,6,14-16H2,1-5H3,(H,29,32)/t17-,18+,24-/m1/s1	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=C(C=C3)F)C)OC)C	499.575	DLQPGZNWCDDUSB-NXMSCROESA-N		chebi:24995		lincs	LSM-10307;	;formula	C27H34FN3O5
chebi:21248				L-aspartic 1-amide		N[C@@H](CC(O)=O)C(N)=O	C4H8N2O3	L-aspartic acid 1-amide	L-alpha-asparagine	132.11800	L-aspartic 1-amide	PMLJIHNCYNOQEQ-REOHCLBHSA-N	InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1	(3S)-3,4-diamino-4-oxobutanoic acid		chebi:49010		beilstein	1723521;	;formula	C4H8N2O3
chebi:129166				1-[(3aR,4R,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(4-morpholinyl)ethanone		InChI=1S/C19H26BrN3O3/c1-21-16-3-2-13(20)10-15(16)19-14(17(21)12-24)4-5-23(19)18(25)11-22-6-8-26-9-7-22/h2-3,10,14,17,19,24H,4-9,11-12H2,1H3/t14-,17-,19-/m0/s1	CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)Br)C(=O)CN4CCOCC4)CO	424.332	FVZAMJIWWLWJHV-FNHZYXHNSA-N	C19H26BrN3O3				lincs	LSM-40717;	;formula	C19H26BrN3O3
chebi:51834				beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate		InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1	OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	mannosylfructose 6(F)-phosphate	mannosucrose 6(F)-phosphate	Mannosylfructose 6-phosphate	PJTTXANTBQDXME-VJRJJCRKSA-N	6-O-phosphono-beta-D-fructofuranosyl alpha-D-mannopyranoside	C12H23O14P	422.27640	beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-(dihydrogen phosphate)	beta-D-fructofuranosyl-alpha-D-mannopyranoside 6(F)-phosphate				kegg	C18050;	;formula	C12H23O14P
chebi:122994				N-[(1S,3R,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		DXZPRIFIKXELJX-ZWVMGRIOSA-N	418.484	InChI=1S/C22H30N2O6/c1-24(2)20(26)11-15-10-17-16-9-14(23-22(27)13-5-7-28-8-6-13)3-4-18(16)30-21(17)19(12-25)29-15/h3-4,9,13,15,17,19,21,25H,5-8,10-12H2,1-2H3,(H,23,27)/t15-,17+,19+,21-/m1/s1	C22H30N2O6	CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4CCOCC4				lincs	LSM-34437;	;formula	C22H30N2O6
chebi:94663				(1S,4R)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine		CN[C@H]1CC[C@@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl	C17H17Cl2N	306.230	InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m1/s1	VGKDLMBJGBXTGI-PXAZEXFGSA-N				lincs	LSM-5673;	;formula	C17H17Cl2N
chebi:84018				(R,S)-fenoxanil		329.22200	(2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dichlorophenoxy)propanamide	CC(C)[C@](C)(NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)C#N	C15H18Cl2N2O2	InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)/t10-,15-/m1/s1	IUOKJNROJISWRO-MEBBXXQBSA-N		chebi:84016		formula	C15H18Cl2N2O2
chebi:66973				phosphatidylcholine 44:6		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	889.656013	phosphatidylcholine(44:6)	PC 44:6	PC(44:6)	C52H92NO8P	GPCho(44:6)		chebi:57643		formula	C52H92NO8P
chebi:108309				4-[3-(4-fluorophenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]-1-piperidinecarboxylic acid ethyl ester		OXPMSNBGJOEGSC-UHFFFAOYSA-N	InChI=1S/C21H23FN4O3/c1-3-29-21(28)25-10-8-14(9-11-25)17-12-18(27)26-20(23-17)19(13(2)24-26)15-4-6-16(22)7-5-15/h4-7,12,14,24H,3,8-11H2,1-2H3	398.432	C21H23FN4O3	CCOC(=O)N1CCC(CC1)C2=CC(=O)N3C(=N2)C(=C(N3)C)C4=CC=C(C=C4)F				lincs	LSM-19686;	;formula	C21H23FN4O3
chebi:545687				traumatic acid		(2E)-Dodecenedioic acid	228.28480	C12H20O4	MAZWDMBCPDUFDJ-VQHVLOKHSA-N	(2E)-dodec-2-enedioic acid	OC(=O)CCCCCCCC\\C=C\\C(O)=O	InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+	2E-dodecenedioic acid	trans-2-dodecenedioic acid	Dodec-2-enedioic acid		chebi:35692		cas	6402-36-4;	;kegg	C16308;	;formula	C12H20O4;	;lipid_maps_instance	LMFA01170002;	;beilstein	1725762;	;pmid	17791417	16588378
chebi:111013				1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		572.712	AGSKCAQZMPMVIM-MBWUYLOXSA-N	C31H45FN4O5	InChI=1S/C31H45FN4O5/c1-21-18-36(22(2)20-37)30(38)27-17-26(34(4)5)14-15-28(27)41-23(3)9-7-8-16-40-29(21)19-35(6)31(39)33-25-12-10-24(32)11-13-25/h10-15,17,21-23,29,37H,7-9,16,18-20H2,1-6H3,(H,33,39)/t21-,22+,23-,29+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F		chebi:24995		lincs	LSM-22456;	;formula	C31H45FN4O5
chebi:107427				3-[[[5-[3-(1-piperidinylsulfonyl)phenyl]-1,3,4-oxadiazol-2-yl]thio]methyl]-1,2,3-benzotriazin-4-one		C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C3=NN=C(O3)SCN4C(=O)C5=CC=CC=C5N=N4	PYCOMWAHDJNYTO-UHFFFAOYSA-N	C21H20N6O4S2	InChI=1S/C21H20N6O4S2/c28-20-17-9-2-3-10-18(17)22-25-27(20)14-32-21-24-23-19(31-21)15-7-6-8-16(13-15)33(29,30)26-11-4-1-5-12-26/h2-3,6-10,13H,1,4-5,11-12,14H2	484.554		chebi:35358		lincs	LSM-18781;	;formula	C21H20N6O4S2
chebi:122407				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-pyridinecarboxamide		CJRAIIYLTSRGNA-ZOBUZTSGSA-N	C1CCN(CC1)C(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CC=CC=N3	InChI=1S/C19H25N3O4/c23-13-17-15(21-19(25)16-6-2-3-9-20-16)8-7-14(26-17)12-18(24)22-10-4-1-5-11-22/h2-3,6-9,14-15,17,23H,1,4-5,10-13H2,(H,21,25)/t14-,15-,17-/m0/s1	C19H25N3O4	359.420		chebi:25529		lincs	LSM-33850;	;formula	C19H25N3O4
chebi:93374				cyclopropanecarboxylic acid [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] ester		VHHVPDKNKPNKHY-JDXGNMNLSA-N	CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)C5CC5)C=C(C=C2)F	C30H38FN3O2	InChI=1S/C30H38FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33)/t28-,30-/m0/s1	491.641				lincs	LSM-3754;	;formula	C30H38FN3O2
chebi:36457		chebi:11593	chebi:24608		homocitrate(3-)		Homocitrate	2-hydroxybutane-1,2,4-tricarboxylate	203.12630	3-hydroxy-3-carboxyadipate	OC(CCC([O-])=O)(CC([O-])=O)C([O-])=O	XKJVEVRQMLKSMO-UHFFFAOYSA-K	InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3	C7H7O7	2-Hydroxybutane-1,2,4-tricarboxylate		chebi:27092		kegg	C01251;	;formula	C7H7O7
chebi:55472				benzylpenicilloyl-butylamine		BPO-butylamine	(2R,4S)-2-{(1R)-2-(butylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid	QRLSGQYOHPQEPE-SOLBZPMBSA-N	BPO-BA	407.52700	C20H29N3O4S	benzylpenicilloyl butylamine	[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCCCC	InChI=1S/C20H29N3O4S/c1-4-5-11-21-17(25)15(18-23-16(19(26)27)20(2,3)28-18)22-14(24)12-13-9-7-6-8-10-13/h6-10,15-16,18,23H,4-5,11-12H2,1-3H3,(H,21,25)(H,22,24)(H,26,27)/t15-,16+,18-/m1/s1		chebi:29347	chebi:48875		pmid	7716788;	;formula	C20H29N3O4S
chebi:45914				2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethylidene)-4-methyl-2,3-dihydro-1,3-thiazol-5-yl]ethyl trihydrogen diphosphate		468.36016	InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,19H,4-5,7H2,1-3H3,(H,23,24)(H2,15,16,17)(H2,20,21,22)/b14-9+	[H]O\\C(=C1\\SC(=C(N1C([H])([H])c1c([H])nc(nc1N([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])O[P@@](=O)(O[H])OP(=O)(O[H])O[H])C([H])([H])[H]	ZZLCKFKIIVXBQU-NTEUORMPSA-N	2-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethylidene)-4-methyl-2,3-dihydro-1,3-thiazol-5-yl]ethyl trihydrogen diphosphate	2-[(2E)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-HYDROXYETHYLIDENE)-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL]ETHYL TRIHYDROGEN DIPHOSPHATE	C14H22N4O8P2S				pdbechem	TDM;	;formula	C14H22N4O8P2S
chebi:60263				1-sn-phosphatidylethanolamine zwitterion		L-1-phosphatidylethanolamine zwitterion	[NH3+]CCOP([O-])(=O)OC[C@H](COC([*])=O)OC([*])=O	D-1,2-diacylglycero-3-phosphoethanolamine zwitterion	(2S)-1,2-diacylglycero-3-phosphoethanolamine zwitterion	L-2,3-diacylglycero-1-phosphoethanolamine zwitterion	C7H12NO8PR2	D-3-phosphatidylethanolamine zwitterion	1-sn-phosphatidylethanolamine	269.14580		chebi:57613		pmid	19014349	10432300;	;formula	C7H12NO8PR2
chebi:61035				beta-D-GlcpA-(1->3)-[beta-D-GlcpA-(1->3)-beta-D-GalpNAc-(1->6)]-beta-D-GalpNAc		beta-D-GlcA-(1->3)-[beta-D-GlcA-(1->3)-beta-D-GalNAc-(1->6)]-beta-D-GalNAc	beta-D-glucuronosyl-(1->3)-[beta-D-glucuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-galactose	InChI=1S/C28H44N2O23/c1-5(32)29-9-19(50-27-17(40)13(36)15(38)21(52-27)23(42)43)12(35)8(48-25(9)46)4-47-26-10(30-6(2)33)20(11(34)7(3-31)49-26)51-28-18(41)14(37)16(39)22(53-28)24(44)45/h7-22,25-28,31,34-41,46H,3-4H2,1-2H3,(H,29,32)(H,30,33)(H,42,43)(H,44,45)/t7-,8-,9-,10-,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+,25-,26-,27-,28-/m1/s1	beta-D-GlcA-(1->3)-beta-D-GalNAc-(1->6)-[beta-D-GlcA-(1->3)]-beta-D-GalNAc	beta-D-GlcpA-(1->3)-beta-D-GalpNAc-(1->6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc	beta-D-glucopyranuronosyl-(1->3)-[beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-galactopyranose	776.64860	C28H44N2O23	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	UYJPWNNYLJQYQA-XEOLHACWSA-N				pmid	16164415;	;formula	C28H44N2O23
chebi:51442				perhydroxycucurbit[6]uril		O[C@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN(C3=O)[C@@]1(O)N1CN3C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN2C1=O)[C@@]4(O)[C@]5%17O)[C@@]6(O)[C@]7%16O)[C@@]8(O)[C@]9%15O)[C@@]%10(O)[C@]%11%14O)[C@@]%12(O)[C@]%133O	KPGXAHGJVOABRF-VROCLDNVSA-N	InChI=1S/C36H36N24O24/c61-13-37-1-38-14(62)40-3-46-18(66)50-8-54-22(70)58-11-57-21(69)53-7-49-17(65)45-2-39(13)27(75)25(37,73)41-4-42-16(64)44(28(40,76)26(38,42)74)6-48-20(68)52(32(50,80)30(46,48)78)10-56-24(72)60(36(58,84)34(54,56)82)12-59-23(71)55(33(53,81)35(57,59)83)9-51-19(67)47(5-43(27)15(41)63)29(45,77)31(49,51)79/h73-84H,1-12H2/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-	1188.81840	C36H36N24O24				beilstein	9544391;	;formula	C36H36N24O24
chebi:81947				terbumeton		N-tert-butyl-N'-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine	BCQMBFHBDZVHKU-UHFFFAOYSA-N	C10H19N5O	N(2)-tert-butyl-N(4)-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine	InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)	225.29080	CCNc1nc(NC(C)(C)C)nc(OC)n1	2-(tert-butylamino)-4-(ethylamino)-6-methoxy-s--triazine	terbuthylon	N-(1,1-dimethylethyl)-N'-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine		chebi:38177		pesticides	terbumeton;	;kegg	C18768;	;formula	C10H19N5O;	;cas	33693-04-8;	;patent	EA003143;	;reaxys	520400;	;pmid	24607694	16674993	25365583
chebi:114975				2-(2-amino-4H-[1,3,5]triazino[2,1-b][1,3]benzoxazol-4-yl)propanedioic acid diethyl ester		HAVTXXLROYGERX-UHFFFAOYSA-N	CCOC(=O)C(C1N=C(N=C2N1C3=CC=CC=C3O2)N)C(=O)OCC	346.339	InChI=1S/C16H18N4O5/c1-3-23-13(21)11(14(22)24-4-2)12-18-15(17)19-16-20(12)9-7-5-6-8-10(9)25-16/h5-8,11-12H,3-4H2,1-2H3,(H2,17,18)	C16H18N4O5				lincs	LSM-26437;	;formula	C16H18N4O5
chebi:111713				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-(2-thiazolyl)benzamide		C26H30N4O4S	494.608	InChI=1S/C26H30N4O4S/c1-16-14-30(17(2)15-31)26(33)20-5-4-6-21(23(20)34-22(16)13-27-3)29-24(32)18-7-9-19(10-8-18)25-28-11-12-35-25/h4-12,16-17,22,27,31H,13-15H2,1-3H3,(H,29,32)/t16-,17+,22+/m1/s1	FXDXYRRSNQUVQL-JLHGSKIFSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@H]1CNC)[C@@H](C)CO		chebi:22702		lincs	LSM-23127;	;formula	C26H30N4O4S
chebi:69768				rel-Cyclo-(Pro-Pro-Ala-Gly-Leu-Ala-Thr-Phe)		CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)C(=O)NC(=O)[C@@H](NC(=O)[C@H](C)C(=O)N1)[C@@H](C)O	InChI=1S/C38H54N8O10/c1-20(2)17-28-41-29(48)19-39-33(51)22(4)40-35(53)26-13-9-15-45(26)38(56)27-14-10-16-46(27)37(55)25(18-24-11-7-6-8-12-24)34(52)44-36(54)30(23(5)47)43-32(50)21(3)31(49)42-28/h6-8,11-12,20-23,25-28,30,47H,9-10,13-19H2,1-5H3,(H,39,51)(H,40,53)(H,41,48)(H,42,49)(H,43,50)(H,44,52,54)/t21-,22+,23-,25-,26+,27+,28-,30+/m1/s1	NFDQDZSUTPQHRB-HAANWHGVSA-N	C38H54N8O10	782.88300		chebi:16670		pmid	21634415;	;formula	C38H54N8O10
chebi:15888		chebi:20621	chebi:2114		5-oxohexanoic acid		InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)	130.14180	4-acetyl-butanoic acid	MGTZCLMLSSAXLD-UHFFFAOYSA-N	5-Oxohexanoate	4-Acetylbutyric acid	delta-Oxocaproic acid	C6H10O3	CC(=O)CCCC(O)=O	4-acetyl-butyric acid	5-Oxohexanoic acid	delta-Ketocaproic acid	5-Ketocaproic acid	5-Ketohexanoic acid	5-oxocaproic acid	5-keto-n-caproic acid	5-oxohexanoic acid	gamma-Acetylbutyric acid		chebi:59202	chebi:35952	chebi:59554	chebi:59644		beilstein	385840;	;pdbechem	4AT;	;kegg	C02129;	;formula	C6H10O3;	;lipid_maps_instance	LMFA01060010;	;cas	3128-06-1;	;patent	EP0062305;	;reaxys	385840;	;pmid	2505723	3715925
chebi:4989				Fawcettimine		263.376	C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4CCC[C@]23[C@@]4(O)C1	Fawcettimine	C16H25NO2	ZLMYGBDFISIGLH-WALBABNVSA-N	InChI=1S/C16H25NO2/c1-11-8-12-9-14(18)13-4-2-6-17-7-3-5-15(12,13)16(17,19)10-11/h11-13,19H,2-10H2,1H3/t11-,12+,13-,15+,16+/m1/s1				cas	15228-74-7;	;kegg	C09864;	;knapsack	C00001937;	;formula	C16H25NO2
chebi:102974				LSM-14320		InChI=1S/C29H35N3O5/c1-18-14-32(19(2)16-33)28(34)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-36-26(18)15-31(5)29(35)27-20(3)30-37-21(27)4/h6-13,18-19,26,33H,14-17H2,1-5H3/t18-,19-,26+/m1/s1	KKDNYDXSJAWXCE-UDCNLSRBSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=C(ON=C4C)C)[C@H](C)CO	505.606	C29H35N3O5				lincs	LSM-14320;	;formula	C29H35N3O5
chebi:92959				2,4-dimethyl-6-phenyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone		InChI=1S/C16H13N3OS/c1-10-8-13-15(21-10)12-9-17-19(11-6-4-3-5-7-11)16(20)14(12)18(13)2/h3-9H,1-2H3	OBTZYCWWWBJYKF-UHFFFAOYSA-N	295.361	C16H13N3OS	CC1=CC2=C(S1)C3=C(N2C)C(=O)N(N=C3)C4=CC=CC=C4				lincs	LSM-3216;	;formula	C16H13N3OS
chebi:38850				perfluorotripropylamine		1,1,2,2,3,3,3-heptafluoro-N,N-bis(heptafluoropropyl)-1-propanamine	1,1,2,2,3,3,3-heptafluoro-N,N-bis(heptafluoropropyl)propan-1-amine	heptafluoro-N,N-bis(heptafluoropropyl)-1-propanamine	Perfluamine	JAJLKEVKNDUJBG-UHFFFAOYSA-N	C9F21N	heneicosafluorotripropylamine	521.06951	FC(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	perfluorotripropylamine	InChI=1S/C9F21N/c10-1(11,4(16,17)18)7(25,26)31(8(27,28)2(12,13)5(19,20)21)9(29,30)3(14,15)6(22,23)24	F-tripropylamine	FTPA				cas	338-83-0;	;beilstein	1813843;	;gmelin	586100;	;formula	C9F21N
chebi:66557				laurolistine		C18H19NO4	Norboldine	313.34780	4H-Dibenzo(de,g)quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-	[H][C@@]12Cc3cc(O)c(OC)cc3-c3c(OC)c(O)cc(CCN1)c23	(6aS)-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol	KYVJVURXKAZJRK-LBPRGKRZSA-N	Dimethoxy-1,10 dihydroxy-2,9 nor-aporphine	InChI=1S/C18H19NO4/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/t12-/m0/s1	1,10-Dimethoxy-6a-alpha-noraporphine-2,9-diol		chebi:35618		kegg	C16984;	;hmdb	HMDB40974;	;formula	C18H19NO4;	;cas	5890-18-6;	;reaxys	42729;	;pmid	12237535
chebi:131958				(13S,14S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate		C(\\C=C\\C=C\\[C@H]1[C@@H](O1)C/C=C\\C/C=C\\CC)=C\\C/C=C\\CCC([O-])=O	(4Z,7Z,9E,11E)-12-{(2S,3S)-3-[(2Z,5Z)-octa-2,5-dien-1-yl]oxiran-2-yl}dodeca-4,7,9,11-tetraenoate	(13S,14S)-epoxy-DHA(1-)	341.465	InChI=1S/C22H30O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,9-15,18,20-21H,2,5,8,16-17,19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21-/m0/s1	FFAHMRSFNLJTHE-WGHUZSCTSA-M	C22H29O3	(13S,14S)-epoxy-maresin(1-)		chebi:76567	chebi:57560		formula	C22H29O3
chebi:32510				L-histidinate(1-)		L-histidine anion	InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p-1/t5-/m0/s1	154.14660	L-histidinate(1-)	(2S)-2-amino-3-(1H-imidazol-4-yl)propanoate	HNDVDQJCIGZPNO-YFKPBYRVSA-M	hydrogen L-histidinate	N[C@@H](Cc1c[nH]cn1)C([O-])=O	L-histidine monoanion	C6H8N3O2		chebi:32529		beilstein	5434027;	;gmelin	328379;	;formula	C6H8N3O2;	;reaxys	5434027
chebi:69400				Monanchocidin C, rel-		959.18610	[O-]C(=O)C(F)(F)F.[H][C@@]12CC[C@@]3([H])[C@@H](C(=O)OCCCCCCCCCCCCCCC[C@]4([H])O[C@](O)(CCN)[C@H](O)N(CCCN)C4=O)[C@@]4(CCC[C@H](C)O4)NC(N[C@@]4(CCC=C[C@@H](CC)O4)C1)=[N+]23	C48H81F3N6O10	InChI=1S/C46H80N6O8.C2HF3O2/c1-3-36-22-16-17-26-44(59-36)33-35-24-25-37-39(45(27-19-21-34(2)58-45)50-43(49-44)52(35)37)41(54)57-32-18-14-12-10-8-6-4-5-7-9-11-13-15-23-38-40(53)51(31-20-29-47)42(55)46(56,60-38)28-30-48;3-2(4,5)1(6)7/h16,22,34-39,42,55-56H,3-15,17-21,23-33,47-48H2,1-2H3,(H,49,50);(H,6,7)/t34-,35+,36+,37-,38-,39-,42-,44+,45-,46+;/m0./s1	COZDWYBYRYTRHA-ATHQDEDUSA-N				pmid	21848268;	;formula	C48H81F3N6O10
chebi:16617		chebi:11231	chebi:18997	chebi:592		1-acylglycerophosphoinositol		C10H18O12PR	1-acylglycerophosphoinositol	361.217	1-acylglycerophosphoinositols		chebi:36315		formula	C10H18O12PR
chebi:79267				bhos#34		3R-hydroxy-19-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-nonadecanoic acid	(3R)-19-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxynonadecanoic acid	HRSIKXSIYLWWRZ-BKXWLNCVSA-N	C25H48O7	460.64440	InChI=1S/C25H48O7/c1-20-22(27)19-23(28)25(32-20)31-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-21(26)18-24(29)30/h20-23,25-28H,2-19H2,1H3,(H,29,30)/t20-,21+,22+,23+,25+/m0/s1	C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O		chebi:61355	chebi:25384		cas	1355682-87-9;	;smid	bhos%2334;	;reaxys	22233512;	;formula	C25H48O7;	;pmid	22239548
chebi:65539				caesalpinin C		C24H32O6	MYVHVFGKOZGBLW-RAMHWAOYSA-N	InChI=1S/C24H32O6/c1-13-16-7-9-24(27)22(4,5)20(29-14(2)25)12-21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10,16,18,20-21,27H,1,7,9,11-12H2,2-6H3/t16-,18-,20+,21-,23-,24+/m0/s1	(1S,3R,4aR,6aR,11aS,11bS)-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-1,3-diyl diacetate	[H][C@@]12CC[C@@]3(O)C(C)(C)[C@@H](C[C@H](OC(C)=O)[C@]3(C)[C@@]1([H])Cc1occc1C2=C)OC(C)=O	416.50730		chebi:47622	chebi:37407	chebi:26878		reaxys	10730213;	;formula	C24H32O6;	;pmid	15921414
chebi:88038				ketomycolate type-3 (XIII)		(Z)-Delta-oxomycolate	(CH2)l.(CH2)m.(CH2)n.(CH2)p.C10H15O4	0.0		chebi:25436		pmid	12055308;	;formula	(CH2)l.(CH2)m.(CH2)n.(CH2)p.C10H15O4
chebi:132349				triptobenzene A		14,19-dihydroxyabieta-8,11,13-trien-3-one	TZJRHFCKOBGRSH-NSISKUIASA-N	C20H28O3	316.435	O=C1[C@@]([C@]2([C@](CC1)(C3=C(CC2)C(O)=C(C=C3)C(C)C)C)[H])(CO)C	InChI=1S/C20H28O3/c1-12(2)13-5-7-15-14(18(13)23)6-8-16-19(15,3)10-9-17(22)20(16,4)11-21/h5,7,12,16,21,23H,6,8-11H2,1-4H3/t16-,19-,20-/m1/s1		chebi:15734	chebi:36130		cas	170557-25-2;	;reaxys	7383212;	;knapsack	C00049755;	;formula	C20H28O3;	;pmid	21514608
chebi:103433				1-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		InChI=1S/C35H47N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,41H,8-10,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26+,27+,33-/m0/s1	C35H47N5O5	617.780	LMYACBAJSFEPOG-QTLXSIBASA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-14777;	;formula	C35H47N5O5
chebi:65230				inositol phosphomannosylinositol dihydroceramide(2-)		O[C@H]([*])[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O		chebi:62643		
chebi:87550				beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-\{beta-D-GlcpNAc-(1->4)-[beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->3)\}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	GlcNAcb1-2Mana1-6(GlcNAcb1-4)(GlcNAcb1-4(GlcNAcb1-2)Mana1- 3)Manb1-4GlcNAcb1-4GlcNAc	beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[beta-D-GlcNAc-(1->4)]-{beta-D-GlcNAc-(1->4)-[beta-D-GlcNAc-(1->2)]-alpha-D-Man-(1->3)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc	1723.59220	C66H110N6O46	InChI=1S/C66H110N6O46/c1-16(81)67-31-46(96)51(27(12-78)103-58(31)101)112-63-36(72-21(6)86)47(97)52(28(13-79)109-63)114-64-50(100)55(116-66-57(118-62-35(71-20(5)85)45(95)40(90)25(10-76)107-62)49(99)53(29(14-80)110-66)113-59-32(68-17(2)82)42(92)37(87)22(7-73)104-59)54(115-60-33(69-18(3)83)43(93)38(88)23(8-74)105-60)30(111-64)15-102-65-56(48(98)41(91)26(11-77)108-65)117-61-34(70-19(4)84)44(94)39(89)24(9-75)106-61/h22-66,73-80,87-101H,7-15H2,1-6H3,(H,67,81)(H,68,82)(H,69,83)(H,70,84)(H,71,85)(H,72,86)/t22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49+,50+,51-,52-,53-,54-,55-,56+,57+,58?,59+,60+,61+,62+,63+,64+,65+,66-/m1/s1	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-alpha-D-mannopyranosyl-(1->3)]-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-b-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	AESHUMRNNWJDGU-IOVPLSQSSA-N	N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-{N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl-(1->3)}-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine				pmid	25568069;	;formula	C66H110N6O46
chebi:79292				(3R)-3,20-dihydroxyicosanoic acid		(3R)-3,20-dihydroxyicosanoic acid	OCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O	InChI=1S/C20H40O4/c21-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19(22)18-20(23)24/h19,21-22H,1-18H2,(H,23,24)/t19-/m1/s1	(3R)-3,20-dihydroxyeicosanoic acid	344.52920	HWPIBZBKWABMAW-LJQANCHMSA-N	C20H40O4		chebi:15904	chebi:61355	chebi:10615	chebi:35972		formula	C20H40O4
chebi:18323		chebi:10349	chebi:13836	chebi:22828		anserine		MYYIAHXIVFADCU-QMMMGPOBSA-N	N(alpha)-(beta-alanyl)-N(pros)-methylhistidine	C10H16N4O3	Cn1cncc1C[C@H](NC(=O)CCN)C(O)=O	InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1	240.25920	beta-Alanyl-N(pai)-methyl-L-histidine	beta-alanyl-3-methyl-L-histidine	Anserine		chebi:46761		beilstein	89932;	;kegg	C01262;	;hmdb	HMDB00194;	;formula	C10H16N4O3;	;cas	584-85-0;	;metacyc	CPD-401;	;reaxys	89932;	;pmid	24211545	18076890	22895378
chebi:83241				1D-myo-inositol 3,4-biphosphate(4-)		InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5-,6-/m0/s1	MCKAJXMRULSUKI-CNWJWELYSA-J	336.08610	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O	C6H10O12P2	1D-myo-inositol 3,4-biphosphate				formula	C6H10O12P2
chebi:52794				beta-L-aspartylhydroxamic acid		L-Asparaginsaeure-4-hydroxyamid	beta-L-Aspartylhydroxamate	148.11730	N[C@@H](CC(=O)NO)C(O)=O	InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1	L-aspartic acid beta-hydroxamate	C4H8N2O4	ZBYVTTSIVDYQSO-REOHCLBHSA-N	(2S)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid	beta-aspartohydroxamic acid	N(4)-hydroxy-L-asparagine		chebi:24650	chebi:83822		beilstein	1725124;	;kegg	C03124;	;formula	C4H8N2O4
chebi:9913				Uscharidin		YOCULAYFPPWLRI-OLEQQPCLSA-N	530.608	C[C@@H]1CC(=O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1	InChI=1S/C29H38O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-22,25,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,25+,26-,27-,28+,29+/m1/s1	Uscharidin	C29H38O9		chebi:38092		cas	24321-47-9;	;kegg	C08883;	;knapsack	C00003640;	;formula	C29H38O9
chebi:119247				LSM-30696		C34H39N3O5	YIOWAERVOJZIKA-JWUQWVJQSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)C5=CC=CC=C5N2C)[C@H](C)CO	569.692	InChI=1S/C34H39N3O5/c1-22-17-37(23(2)20-38)33(39)32-31(28-11-7-8-12-29(28)36(32)4)27-10-6-5-9-26(27)21-42-30(22)19-35(3)18-24-13-15-25(16-14-24)34(40)41/h5-16,22-23,30,38H,17-21H2,1-4H3,(H,40,41)/t22-,23-,30+/m1/s1		chebi:46867		lincs	LSM-30696;	;formula	C34H39N3O5
chebi:113916				N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@@H](C)CO	InChI=1S/C29H34N4O5/c1-19-16-33(20(2)18-34)29(36)25-13-23(22-7-9-24(37-4)10-8-22)15-31-28(25)38-26(19)17-32(3)27(35)12-21-6-5-11-30-14-21/h5-11,13-15,19-20,26,34H,12,16-18H2,1-4H3/t19-,20-,26+/m0/s1	YLZPYRGVLPKCNQ-CUVVAGTFSA-N	518.605	C29H34N4O5				lincs	LSM-25348;	;formula	C29H34N4O5
chebi:70313				antcin K		RWTLLOHEXIZDCG-DOZCWRSDSA-N	C29H44O6	488.65610	InChI=1S/C29H44O6/c1-15(17(3)26(33)34)7-8-16(2)18-9-10-19-24-20(30)13-22-27(4,12-11-23(32)29(22,6)35)25(24)21(31)14-28(18,19)5/h16-20,22-23,30,32,35H,1,7-14H2,2-6H3,(H,33,34)/t16-,17?,18-,19+,20+,22-,23-,27+,28-,29-/m1/s1	[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@](C)(O)[C@]1([H])C[C@@H]3O)[C@H](C)CCC(=C)C(C)C(O)=O		chebi:3098		pmid	21028898;	;formula	C29H44O6
chebi:91846				N-[3-[4-[2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]phenyl]-2-[[4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]carbamic acid ethyl ester		UEPVEQWUZJXOKB-UHFFFAOYSA-N	C35H36F3N3O5	CCOC(=O)NCC(CC1=CC=C(C=C1)OCCC2=C(OC(=N2)C3=CC=CC=C3)C)NC(=CC(=O)C4=CC=C(C=C4)C(F)(F)F)C	635.674	InChI=1S/C35H36F3N3O5/c1-4-44-34(43)39-22-29(40-23(2)20-32(42)26-12-14-28(15-13-26)35(36,37)38)21-25-10-16-30(17-11-25)45-19-18-31-24(3)46-33(41-31)27-8-6-5-7-9-27/h5-17,20,29,40H,4,18-19,21-22H2,1-3H3,(H,39,43)				lincs	LSM-1765;	;formula	C35H36F3N3O5
chebi:38237				prosolanapyrone		prosolanapyrones		chebi:75885		formula	
chebi:59096				3,5,6-trimethyleugenol		2-methoxy-3,5,6-trimethyl-4-(prop-2-en-1-yl)phenol	206.28080	InChI=1S/C13H18O2/c1-6-7-11-8(2)9(3)12(14)13(15-5)10(11)4/h6,14H,1,7H2,2-5H3	C13H18O2	RCZLUDBAJRRTKV-UHFFFAOYSA-N	4-allyl-2-methoxy-3,5,6-trimethylphenol	COc1c(C)c(CC=C)c(C)c(C)c1O				pmid	9084914;	;formula	C13H18O2;	;reaxys	8839172
chebi:92239				3-methyl-1-[1,3,7,9-tetrahydroxy-2,8-dimethyl-6-(3-methyl-1-oxobutyl)-4-dibenzofuranyl]-1-butanone		C24H28O7	CC1=C(C2=C(C(=C1O)C(=O)CC(C)C)OC3=C2C(=C(C(=C3C(=O)CC(C)C)O)C)O)O	DEUFHKWBUJBCRS-UHFFFAOYSA-N	InChI=1S/C24H28O7/c1-9(2)7-13(25)15-19(27)11(5)21(29)17-18-22(30)12(6)20(28)16(14(26)8-10(3)4)24(18)31-23(15)17/h9-10,27-30H,7-8H2,1-6H3	428.476				lincs	LSM-2289;	;formula	C24H28O7
chebi:117640				1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C31H46N4O5/c1-22-19-35(23(2)21-36)30(37)27-18-26(33(4)5)15-16-28(27)40-24(3)12-10-11-17-39-29(22)20-34(6)31(38)32-25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,36H,10-12,17,19-21H2,1-6H3,(H,32,38)/t22-,23+,24-,29+/m1/s1	554.722	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3	C31H46N4O5	KAHNNCGHTWSOBA-HZTMJRFTSA-N		chebi:24995		lincs	LSM-29089;	;formula	C31H46N4O5
chebi:80737				Cascaroside D		Cc1cc(O)c2C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3[C@@H](C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1	C27H32O13	564.53520	InChI=1S/C27H32O13/c1-9-5-11-16(26-24(36)22(34)19(31)14(7-28)38-26)10-3-2-4-13(18(10)21(33)17(11)12(30)6-9)39-27-25(37)23(35)20(32)15(8-29)40-27/h2-6,14-16,19-20,22-32,34-37H,7-8H2,1H3/t14-,15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1	GQPFUOPPYJYZHE-OPEXUXIQSA-N				cas	53861-35-1;	;kegg	C16800;	;formula	C27H32O13
chebi:118199				N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-2-(2-pyridinyl)acetamide		AOROBJTWHRZKJU-HMXCVIKNSA-N	C22H29N3O6S	InChI=1S/C22H29N3O6S/c1-30-17-5-8-19(9-6-17)32(28,29)25-20-10-7-18(31-21(20)15-26)11-13-24-22(27)14-16-4-2-3-12-23-16/h2-6,8-9,12,18,20-21,25-26H,7,10-11,13-15H2,1H3,(H,24,27)/t18-,20-,21-/m1/s1	COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)CC3=CC=CC=N3	463.549				lincs	LSM-29648;	;formula	C22H29N3O6S
chebi:29935				phosphanyl		phosphino radical	FVZVCSNXTFCBQU-UHFFFAOYSA-N	32.98964	dihydridophosphorus(.)	phosphanyl	phosphino	[H][P][H]	H2P	InChI=1S/H2P/h1H2	PH2(.)				cas	13765-43-0;	;gmelin	283;	;formula	H2P
chebi:114294				N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4-pyrazolylidene]methylamino]benzenesulfonamide		482.581	C22H22N6O3S2	InChI=1S/C22H22N6O3S2/c1-4-20-24-25-22(32-20)27-33(30,31)18-11-7-16(8-12-18)23-13-19-15(3)26-28(21(19)29)17-9-5-14(2)6-10-17/h5-13,23H,4H2,1-3H3,(H,25,27)	CCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)NC=C3C(=NN(C3=O)C4=CC=C(C=C4)C)C	HMJJIRDDIXEIIN-UHFFFAOYSA-N		chebi:35358		lincs	LSM-25754;	;formula	C22H22N6O3S2
chebi:70501				N(4)-demethyl-12-methoxyalstogustine		Methyl (19R,20alpha)-19-hydroxy-12-methoxy-2,16-didehydrocuran-17-oate	FNDWOLJMJUSGOB-DJBVCAICSA-N	370.44210	InChI=1S/C21H26N2O4/c1-11(24)13-10-23-8-7-21-14-5-4-6-15(26-2)18(14)22-19(21)17(20(25)27-3)12(13)9-16(21)23/h4-6,11-13,16,22,24H,7-10H2,1-3H3/t11-,12+,13-,16+,21-/m1/s1	C21H26N2O4	[H][C@@]1(CN2CC[C@@]34C(Nc5c(OC)cccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])[C@@H](C)O				pmid	21043460;	;formula	C21H26N2O4
chebi:112831				2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-3-hydroxy-4-quinazolinone		IUDQGBJMAKMHPJ-UHFFFAOYSA-N	CC1=CC(=C(C=C1)C)C=NNC2=NC3=CC=CC=C3C(=O)N2O	C17H16N4O2	InChI=1S/C17H16N4O2/c1-11-7-8-12(2)13(9-11)10-18-20-17-19-15-6-4-3-5-14(15)16(22)21(17)23/h3-10,23H,1-2H3,(H,19,20)	308.335				lincs	LSM-24241;	;formula	C17H16N4O2
chebi:112655				3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		477.558	InChI=1S/C22H35N7O5/c1-14-9-29(15(2)12-30)20(31)7-6-8-28-10-18(24-26-28)13-33-19(14)11-27(5)22(32)23-21-16(3)25-34-17(21)4/h10,14-15,19,30H,6-9,11-13H2,1-5H3,(H,23,32)/t14-,15+,19+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)N=N2)[C@H](C)CO	C22H35N7O5	ZMFVFBQYBHAIKE-QMTMVMCOSA-N		chebi:24995		lincs	LSM-24065;	;formula	C22H35N7O5
chebi:38957				4,4'-thiodiphenol		Bis(4-oxyphenyl)sulfide	218.27260	4,4'-Dihydroxydiphenyl sulfide	InChI=1S/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H	Oc1ccc(Sc2ccc(O)cc2)cc1	p,p'-Dihydroxydiphenyl sulfide	VWGKEVWFBOUAND-UHFFFAOYSA-N	4,4'-sulfanediyldiphenol	C12H10O2S				beilstein	2050739;	;cas	2664-63-3;	;formula	C12H10O2S
chebi:17437		chebi:44169	chebi:23800	chebi:4611	chebi:14168	chebi:14175		dimethyl sulfide		DMS	CSC	Methyl sulfide	QMMFVYPAHWMCMS-UHFFFAOYSA-N	dimethyl sulfide	Methyl thioether	62.13504	dimethyl sulphide	InChI=1S/C2H6S/c1-3-2/h1-2H3	Dimethyl sulfide	2-thiapropane	[SMe2]	(methylsulfanyl)methane	C2H6S	(METHYLSULFANYL)METHANE		chebi:22327		wikipedia	Dimethyl_sulfide;	;um-bbd_compid	c0237;	;pdbechem	MSM;	;kegg	C00580;	;formula	C2H6S;	;beilstein	1696847;	;molbase	1888;	;reaxys	1696847;	;cas	75-18-3;	;hmdb	HMDB02303;	;metacyc	CPD-7670;	;pmid	17347819	24601952	24591607	19505855
chebi:92919				(2S)-2-amino-N-[4-chloro-2-[oxo(1H-pyrrol-2-yl)methyl]phenyl]-2-phenylacetamide		C19H16ClN3O2	C1=CC=C(C=C1)[C@@H](C(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=CN3)N	InChI=1S/C19H16ClN3O2/c20-13-8-9-15(14(11-13)18(24)16-7-4-10-22-16)23-19(25)17(21)12-5-2-1-3-6-12/h1-11,17,22H,21H2,(H,23,25)/t17-/m0/s1	LQNSKJBGPBDDFD-KRWDZBQOSA-N	353.803		chebi:76224		lincs	LSM-3166;	;formula	C19H16ClN3O2
chebi:94728				N-[3-[[5-chloro-2-[4-(4-methyl-1-piperazinyl)anilino]-4-pyrimidinyl]oxy]phenyl]-2-propenamide		C24H25ClN6O2	APHGZZPEOCCYNO-UHFFFAOYSA-N	464.948	CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)OC4=CC=CC(=C4)NC(=O)C=C)Cl	InChI=1S/C24H25ClN6O2/c1-3-22(32)27-18-5-4-6-20(15-18)33-23-21(25)16-26-24(29-23)28-17-7-9-19(10-8-17)31-13-11-30(2)12-14-31/h3-10,15-16H,1,11-14H2,2H3,(H,27,32)(H,26,28,29)				lincs	LSM-5809;	;formula	C24H25ClN6O2
chebi:46068				N-[4-(D-prolinosulfonyl)benzoyl]-L-glutamic acid		4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE	InChI=1S/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t12-,13+/m0/s1	C(C(O)=O)C[C@@H](C(=O)O)NC(C1=CC=C(C=C1)S(N2CCC[C@@H]2C(=O)O)(=O)=O)=O	428.415	NDDOUBGQRWFVQM-QWHCGFSZSA-N	C17H20N2O9S		chebi:35358	chebi:21650	chebi:46701		pdbechem	TP3;	;formula	C17H20N2O9S
chebi:27671		chebi:10453	chebi:23262	chebi:27033		cis,trans-muconic acid		(2Z,4E)-hexa-2,4-dienedioic acid	TXXHDPDFNKHHGW-HSFFGMMNSA-N	C6H6O4	OC(=O)\\C=C\\C=C/C(O)=O	InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2+	142.10944		chebi:38407		beilstein	1722247;	;kegg	C03647;	;formula	C6H6O4
chebi:61329				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp		H. pylori MO19 LPS O-antigen	MXKCYTKUIDTFLY-QAKSOIPASA-N	alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp	InChI=1S/C32H55NO24/c1-7-14(38)18(42)21(45)30(49-7)55-25-13(33-9(3)37)29(56-26-17(41)11(5-35)51-28(48)23(26)47)53-12(6-36)24(25)54-32-27(20(44)16(40)10(4-34)52-32)57-31-22(46)19(43)15(39)8(2)50-31/h7-8,10-32,34-36,38-48H,4-6H2,1-3H3,(H,33,37)/t7-,8-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27+,28+,29-,30-,31-,32-/m0/s1	C32H55NO24	837.77140	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal	alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranose	(Gal)2 (GlcNAc)1 (LFuc)2	alpha-L-Fuc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal		chebi:62316		kegg	G00838;	;pmid	8675304;	;formula	C32H55NO24
chebi:90003				N-[(13Z,16Z)-3-hydroxydocosa-13,16-enoyl]sphingosine-1-phosphocholine		C45H87N2O7P	C(=C\\C/C=C\\CCCCC)\\CCCCCCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\\C=C\\CCCCCCCCCCCCC)O)O	DRKCMBAZIYFIGX-ZWLRGCNFSA-N	hydroxysphingomyeline C22:2	(2S,3R,4E)-3-hydroxy-2-{[(13Z,16Z)-3-hydroxydocosa-13,16-enoyl]amino}octadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	SM(d18:1/22:2(13Z,16Z)(OH))	N-[(13Z,16Z)-3-hydroxydocosa-13,16-enoyl]sphing-4-enine-1-phosphocholine	799.157	InChI=1S/C45H87N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-42(48)40-45(50)46-43(41-54-55(51,52)53-39-38-47(3,4)5)44(49)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h14,16,20-21,35,37,42-44,48-49H,6-13,15,17-19,22-34,36,38-41H2,1-5H3,(H-,46,50,51,52)/b16-14-,21-20-,37-35+/t42?,43-,44+/m0/s1	C22:2-OH Sphingomyelin		chebi:85600		wikipedia	Sphingomyelin;	;hmdb	HMDB13467;	;pmid	24023812	22546835;	;formula	C45H87N2O7P
chebi:120844				N-(5-bromo-2-thiazolyl)-3-phenyl-2-(1-pyrrolyl)propanamide		C1=CC=C(C=C1)CC(C(=O)NC2=NC=C(S2)Br)N3C=CC=C3	InChI=1S/C16H14BrN3OS/c17-14-11-18-16(22-14)19-15(21)13(20-8-4-5-9-20)10-12-6-2-1-3-7-12/h1-9,11,13H,10H2,(H,18,19,21)	C16H14BrN3OS	PTAKBWDNPCFDBB-UHFFFAOYSA-N	376.272				lincs	LSM-32287;	;formula	C16H14BrN3OS
chebi:7720				Ochrolifuanine A		BYHWAEAVIGYEBJ-QJTMEEEXSA-N	Ochrolifuanine A	C29H34N4	CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccccc21	438.608	InChI=1S/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3/t18-,19-,26+,27-/m0/s1				cas	35527-46-9;	;kegg	C09229;	;knapsack	C00001754;	;formula	C29H34N4
chebi:68416				plakortolide S		HTLXDQKFQAWFHV-YFNKSVMNSA-N	[H][C@@]12CC(=O)O[C@]1(C)C[C@](C)(CCCCCCCCCCc1ccc(O)cc1)OO2	(3S,4aR,7aR)-3-[10-(4-hydroxyphenyl)decyl]-3,4a-dimethyltetrahydrofuro[3,2-c][1,2]dioxin-6(3H)-one	C24H36O5	404.53960	InChI=1S/C24H36O5/c1-23(18-24(2)21(28-29-23)17-22(26)27-24)16-10-8-6-4-3-5-7-9-11-19-12-14-20(25)15-13-19/h12-15,21,25H,3-11,16-18H2,1-2H3/t21-,23+,24-/m1/s1		chebi:37581		reaxys	21309202;	;formula	C24H36O5;	;pmid	21261297
chebi:63955				2-amino-6-chloro-4-(3-sulfonatoanilino)-1,3,5-triazine		Nc1nc(Cl)nc(Nc2cccc(c2)S([O-])(=O)=O)n1	C9H7ClN5O3S	InChI=1S/C9H8ClN5O3S/c10-7-13-8(11)15-9(14-7)12-5-2-1-3-6(4-5)19(16,17)18/h1-4H,(H,16,17,18)(H3,11,12,13,14,15)/p-1	3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate	300.70200	INKDIXXCRXOUGO-UHFFFAOYSA-M		chebi:22713		pmid	19009358;	;formula	C9H7ClN5O3S
chebi:8207				(+)-pilocarpine		Pilocarpine	(3S-cis)-3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-2(3H)-furanone	208.25702	(3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one	QCHFTSOMWOSFHM-WPRPVWTQSA-N	(3S,4R)-3-ethyldihydro-4-((1-methyl-1H-imidazol-5-yl)methyl)-2(3H)-furanone	(+)-pilocarpine	CC[C@H]1[C@H](COC1=O)Cc1cncn1C	InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1	C11H16N2O2		chebi:39462		wikipedia	Pilocarpine;	;beilstein	86187;	;lincs	LSM-5909;	;kegg	D00525	C07474;	;hmdb	HMDB15217;	;formula	C11H16N2O2;	;cas	92-13-7;	;reaxys	86187;	;knapsack	C00002355;	;pmid	24595384
chebi:36143				miboplatin		[H][N]1([H])C[C@@]2([H])CCC[N]2([H])[Pt]11OC(=O)C2(CCC2)C(=O)O1	(SP-4-3)-[cyclobutane-1,1-dicarboxylato(2-)-kappa(2)O,O']{1-[(2R)-pyrrolidin-2-yl-kappaN]methanamine-kappaN}platinum	437.34970	InChI=1S/C6H8O4.C5H12N2.Pt/c7-4(8)6(5(9)10)2-1-3-6;6-4-5-2-1-3-7-5;/h1-3H2,(H,7,8)(H,9,10);5,7H,1-4,6H2;/q;;+2/p-2/t;5-;/m.1./s1	C11H18N2O4Pt	miboplatin	XXUHLUDUCZQMDI-UTYJZAQGSA-L				cas	103775-75-3;	;gmelin	488680;	;formula	C11H18N2O4Pt
chebi:33985				muramates				chebi:63551		formula	
chebi:87153				(E)-11-methyldodec-2-enoic acid		212.329	(2E)-11-methyldodec-2-enoic acid	SNTXNGAQYNSTHI-PKNBQFBNSA-N	(E)-11-methyldodec-2-enoic acid	CC(CCCCCCC/C=C/C(=O)O)C	JM085	InChI=1S/C13H24O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h9,11-12H,3-8,10H2,1-2H3,(H,14,15)/b11-9+	C13H24O2	trans-11-methyldodec-2-enoic acid		chebi:25413	chebi:79020	chebi:62499		reaxys	11607864;	;formula	C13H24O2
chebi:100209				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		C21H29N3O4	PBTCYEHOLZFKGG-CEXWTWQISA-N	CC(C)NC(=O)N[C@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NC2CC3=CC=CC=C3C2	387.473	InChI=1S/C21H29N3O4/c1-13(2)22-21(27)24-18-8-7-17(28-19(18)12-25)11-20(26)23-16-9-14-5-3-4-6-15(14)10-16/h3-8,13,16-19,25H,9-12H2,1-2H3,(H,23,26)(H2,22,24,27)/t17-,18+,19-/m1/s1				lincs	LSM-11586;	;formula	C21H29N3O4
chebi:105188				2-(1,3-benzodioxol-5-yl)-3-hydroxy-1,2-dihydroquinazolin-4-one		InChI=1S/C15H12N2O4/c18-15-10-3-1-2-4-11(10)16-14(17(15)19)9-5-6-12-13(7-9)21-8-20-12/h1-7,14,16,19H,8H2	284.267	LCMASBMIPGOXBS-UHFFFAOYSA-N	C15H12N2O4	C1OC2=C(O1)C=C(C=C2)C3NC4=CC=CC=C4C(=O)N3O				lincs	LSM-16551;	;formula	C15H12N2O4
chebi:51607				Yo-Pro-3		InChI=1S/C26H31N3O.2HI/c1-27-24-14-7-8-15-25(24)30-26(27)16-9-11-21-17-19-28(18-10-20-29(2,3)4)23-13-6-5-12-22(21)23;;/h5-9,11-17,19H,10,18,20H2,1-4H3;2*1H/q+2;;/p-2	3-methyl-2-(3-{1-[3-(trimethylammonio)propyl]quinolin-4(1H)-ylidene}prop-1-en-1-yl)-1,3-benzoxazol-3-ium diiodide	C26H31I2N3O	ZVUUXEGAYWQURQ-UHFFFAOYSA-L	YO-PRO-3 iodide	4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1-[3-(trimethylammonio)propyl]quinolinium diiodide	[I-].[I-].[H]C(=Cc1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12	655.35280				formula	C26H31I2N3O
chebi:32740				cysteinyl radical		120.15128	cystein-S-yl	cysteine radical	C3H6NO2S	InChI=1S/C3H6NO2S/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)	cys(.)	(2-amino-2-carboxyethyl)sulfanyl	NC(C[S])C(O)=O	cysteine thiyl radical	cysteine(.)	BQXFQDOHKMTBDK-UHFFFAOYSA-N				beilstein	1857275;	;pmid	20415493	24094084;	;formula	C3H6NO2S
chebi:16716		chebi:13876	chebi:41187	chebi:3025	chebi:22703		benzene		benzole	BENZENE	UHOVQNZJYSORNB-UHFFFAOYSA-N	Bicarburet of hydrogen	cyclohexatriene	benzene	Benzene	Mineral naphtha	C6H6	[6]annulene	InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H	Coal naphtha	c1ccccc1	phenyl hydride	Benzine	Benzen	78.11184	Phene	Pyrobenzole	Pyrobenzol	Benzol				wikipedia	Benzene;	;beilstein	969212;	;pdbechem	BNZ;	;kegg	C01407;	;hmdb	HMDB01505;	;gmelin	1671;	;formula	C6H6;	;um-bbd_compid	c0142;	;cas	71-43-2;	;reaxys	969212;	;pmid	16161967	6353911	19228219	23088855	8124204	14677922	18407866	11993966	18072742	11684179	18409691	15468289	17373369	23534829	18836923	23222815	15935818	21325737	12857942
chebi:69602				clethroidoside B		C49H80O20	3-O-beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl-28-acetyl-3beta,16alpha,21beta,22alpha,28-pentahydroxyolean-12-ene	InChI=1S/C49H80O20/c1-21(52)64-20-49-23(15-44(2,3)39(61)40(49)62)22-9-10-28-46(6)13-12-30(45(4,5)27(46)11-14-47(28,7)48(22,8)16-29(49)53)68-43-38(69-42-37(60)35(58)32(55)25(18-51)66-42)33(56)26(19-63-43)67-41-36(59)34(57)31(54)24(17-50)65-41/h9,23-43,50-51,53-62H,10-20H2,1-8H3/t23-,24+,25+,26-,27-,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,46-,47+,48+,49-/m0/s1	WJBKGNOXYGTIHU-FTWMTZRVSA-N	(3beta,16alpha,21beta,22alpha)-3-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-16,21,22-trihydroxyolean-12-en-28-yl acetate	CC(=O)OC[C@@]12[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]1CC(C)(C)[C@@H](O)[C@@H]2O	989.14750		chebi:47622		pmid	21928797;	;formula	C49H80O20;	;reaxys	22007802
chebi:90331				1-naphthyl N-acetyl-beta-D-glucosaminide		InChI=1S/C18H21NO6/c1-10(21)19-15-17(23)16(22)14(9-20)25-18(15)24-13-8-4-6-11-5-2-3-7-12(11)13/h2-8,14-18,20,22-23H,9H2,1H3,(H,19,21)/t14-,15-,16-,17-,18-/m1/s1	1-naphthyl 2-acetamido-2-deoxy-beta-D-glucoside	QJRYPNZYBXWKEV-DUQPFJRNSA-N	naphthalen-1-yl 2-acetamido-2-deoxy-beta-D-glucopyranoside	347.363	C18H21NO6	O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC=2C=3C(C=CC2)=CC=CC3)NC(=O)C)O)O)CO	1-Naphthyl 2-acetamido-2-deoxy-beta-D-glucopyranoside		chebi:61631		cas	10329-98-3;	;reaxys	48918;	;formula	C18H21NO6
chebi:2003				5,6-dihydroxyindole-2-carboxylic acid		5,6-DHICA	5,6-Dihydroxyindole-2-carboxylate	DHI2C	InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)	5,6-dihydroxy-2-indolecarboxylic acid	C9H7NO4	DHICA	YFTGOBNOJKXZJC-UHFFFAOYSA-N	5,6-dihydroxy-2-indolylcarboxylic acid	OC(=O)c1cc2cc(O)c(O)cc2[nH]1	193.15620	5,6-dihydroxy-1H-indole-2-carboxylic acid				beilstein	168167;	;kegg	C04185;	;formula	C9H7NO4;	;cas	4790-08-3;	;pmid	25450182;	;reaxys	168167
chebi:109854				N-(3-indolylidenemethylamino)carbamodithioic acid methyl ester		MOTJXOFZRAEGIU-UHFFFAOYSA-N	CSC(=S)NNC=C1C=NC2=CC=CC=C21	C11H11N3S2	249.358	InChI=1S/C11H11N3S2/c1-16-11(15)14-13-7-8-6-12-10-5-3-2-4-9(8)10/h2-7,13H,1H3,(H,14,15)				lincs	LSM-21282;	;formula	C11H11N3S2
chebi:94158				2-[4-(cyclohexylsulfamoyl)-2-methylphenoxy]acetic acid		InChI=1S/C15H21NO5S/c1-11-9-13(7-8-14(11)21-10-15(17)18)22(19,20)16-12-5-3-2-4-6-12/h7-9,12,16H,2-6,10H2,1H3,(H,17,18)	FVCGAQUNUPXETK-UHFFFAOYSA-N	C15H21NO5S	327.398	CC1=C(C=CC(=C1)S(=O)(=O)NC2CCCCC2)OCC(=O)O		chebi:25384		lincs	LSM-4773;	;formula	C15H21NO5S
chebi:74567				Lys-Pro		L-Lys-L-Pro	KP	InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1	lysylproline	NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(O)=O	Lysyl-Proline	243.30270	C11H21N3O3	AIXUQKMMBQJZCU-IUCAKERBSA-N		chebi:46761		cas	52766-27-5;	;hmdb	HMDB28959;	;reaxys	5556824;	;formula	C11H21N3O3
chebi:67395				melannein		XZOXEPMJIGHPMG-UHFFFAOYSA-N	InChI=1S/C17H14O6/c1-21-14-4-3-9(5-12(14)18)10-7-17(20)23-15-8-16(22-2)13(19)6-11(10)15/h3-8,18-19H,1-2H3	314.28950	6-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one	COc1ccc(cc1O)-c1cc(=O)oc2cc(OC)c(O)cc12	C17H14O6				pmid	21488654;	;formula	C17H14O6
chebi:96510				2-[[[(4R,5R)-8-(4-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C29H33FN2O6S/c1-19-15-32(20(2)18-33)39(36,37)28-13-10-22(21-8-11-24(30)12-9-21)14-26(28)38-27(19)17-31(3)16-23-6-4-5-7-25(23)29(34)35/h4-14,19-20,27,33H,15-18H2,1-3H3,(H,34,35)/t19-,20+,27+/m1/s1	KSASPYMRGHUFQD-JVAFGIKQSA-N	556.648	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC=CC=C4C(=O)O)[C@@H](C)CO	C29H33FN2O6S		chebi:22723		lincs	LSM-7889;	;formula	C29H33FN2O6S
chebi:5707				Hexocyclium		InChI=1S/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1	C20H33N2O.HO4S	ZRYHPQCHHOKSMD-UHFFFAOYSA-N	317.490	C[N+]1(C)CCN(CC(O)(C2CCCCC2)c2ccccc2)CC1	Hexocyclium				cas	6004-98-4;	;kegg	C07811;	;formula	C20H33N2O.HO4S
chebi:82350				5-Nitroacenaphthene		InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2	CUARLQDWYSRQDF-UHFFFAOYSA-N	[O-][N+](=O)c1ccc2CCc3cccc1c23	C12H9NO2	199.20540				cas	602-87-9;	;kegg	C19269;	;formula	C12H9NO2
chebi:95227				(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-14-ethyl-7,12,13-trihydroxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione		InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34-,35-,36-,37-/m1/s1	C37H67NO13	CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O	733.928	ULGZDMOVFRHVEP-WAZPLXRZSA-N				lincs	LSM-6532;	;formula	C37H67NO13
chebi:105514				4-cyclopropyl-2-[[2-[(3,5-dimethyl-4-isoxazolyl)methylthio]-1-oxoethyl]amino]-3-thiophenecarboxylic acid ethyl ester		CCOC(=O)C1=C(SC=C1C2CC2)NC(=O)CSCC3=C(ON=C3C)C	394.511	C18H22N2O4S2	MHTRURIKBXQYST-UHFFFAOYSA-N	InChI=1S/C18H22N2O4S2/c1-4-23-18(22)16-14(12-5-6-12)8-26-17(16)19-15(21)9-25-7-13-10(2)20-24-11(13)3/h8,12H,4-7,9H2,1-3H3,(H,19,21)		chebi:48436		lincs	LSM-16877;	;formula	C18H22N2O4S2
chebi:64991				mannosylinositol phosphophytoceramide(1-)		C17H29NO17PR2	OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)C(O)[*])[C@@H](O)[C@@H](O)[C@@H]1O	mannosylinositol phosphorylphytoceramide(1-)	mannosylinositol phosphophytoceramide	Man-1-2-Ins-1-P-Cer(1-)	mannosylinositol phosphorylphytoceramide		chebi:64997		formula	C17H29NO17PR2
chebi:30622				dipyridophenazine		BVQAWSJMUYMNQN-UHFFFAOYSA-N	dppz	dipyrido[3,2-a:2',3'-c]phenazine	InChI=1S/C18H10N4/c1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16/h1-10H	C18H10N4	c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1	282.29896				gmelin	681298;	;formula	C18H10N4
chebi:10097				Z-Gly-Pro-Leu-Gly-Pro		CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(O)=O	InChI=1S/C28H39N5O8/c1-18(2)14-20(25(36)29-15-23(34)33-13-7-11-22(33)27(38)39)31-26(37)21-10-6-12-32(21)24(35)16-30-28(40)41-17-19-8-4-3-5-9-19/h3-5,8-9,18,20-22H,6-7,10-17H2,1-2H3,(H,29,36)(H,30,40)(H,31,37)(H,38,39)/t20-,21-,22-/m0/s1	573.639	C28H39N5O8	Z-Gly-Pro-Leu-Gly-Pro	DGRDYZZPQWDRBB-FKBYEOEOSA-N		chebi:16670		cas	2646-61-9;	;kegg	C03183;	;formula	C28H39N5O8
chebi:90690				U-73122		U 73122	LUFAORPFSVMJIW-ZRJUGLEFSA-N	464.641	1-(6-{[(17beta)-3-methoxyestra-1(10),2,4-trien-17-yl]amino}hexyl)-1H-pyrrole-2,5-dione	C29H40N2O3	InChI=1S/C29H40N2O3/c1-29-16-15-23-22-10-8-21(34-2)19-20(22)7-9-24(23)25(29)11-12-26(29)30-17-5-3-4-6-18-31-27(32)13-14-28(31)33/h8,10,13-14,19,23-26,30H,3-7,9,11-12,15-18H2,1-2H3/t23-,24-,25+,26+,29+/m1/s1	1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione	U-73,122	C1=C2C(CC[C@]3([C@@]4(CC[C@@H]([C@]4(CC[C@@]32[H])C)NCCCCCCN5C(C=CC5=O)=O)[H])[H])=CC(=C1)OC				cas	112648-68-7;	;pmid	26097205	25758670	25888510	26350097	25600698	26395809	26567725;	;formula	C29H40N2O3;	;reaxys	8175101
chebi:111415				N-[(2-bromophenyl)methylideneamino]-4-methyl-2-quinolinamine		340.217	InChI=1S/C17H14BrN3/c1-12-10-17(20-16-9-5-3-7-14(12)16)21-19-11-13-6-2-4-8-15(13)18/h2-11H,1H3,(H,20,21)	CC1=CC(=NC2=CC=CC=C12)NN=CC3=CC=CC=C3Br	C17H14BrN3	IUCDOPHSJXCCHP-UHFFFAOYSA-N				lincs	LSM-22871;	;formula	C17H14BrN3
chebi:104122				(2S,3S)-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1-triazolyl]-3-(1H-indol-2-yl)-1-oxopropyl]-1-piperazinyl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-1-piperazinyl]-2-[4-[(1S)-1-amino-3-methylbutyl]-1-triazolyl]-3-methyl-1-pentanone		C54H75N17O6	CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)C2=NC(=NC(=N2)N3CCN(CC3)C(=O)[C@H](CC4=CC5=CC=CC=C5N4)N6C=C(N=N6)[C@H](CC7=CC=C(C=C7)O)N)NCCOCCOCCOCC#C)N8C=C(N=N8)[C@H](CC(C)C)N	LYPJMAWICLVTBU-DFUAESMTSA-N	InChI=1S/C54H75N17O6/c1-6-25-75-27-29-77-30-28-76-26-16-57-52-59-53(61-54(60-52)69-23-19-67(20-24-69)51(74)49(38(5)7-2)71-36-47(63-65-71)43(55)31-37(3)4)68-21-17-66(18-22-68)50(73)48(34-41-33-40-10-8-9-11-45(40)58-41)70-35-46(62-64-70)44(56)32-39-12-14-42(72)15-13-39/h1,8-15,33,35-38,43-44,48-49,58,72H,7,16-32,34,55-56H2,2-5H3,(H,57,59,60,61)/t38-,43-,44-,48-,49-/m0/s1	1058.286				lincs	LSM-15479;	;formula	C54H75N17O6
chebi:33611				dodecaboron		[B]1234[B]567[B]118[B]229[B]33%10[B]454[B]656[B]711[B]822[B]933[B]%1045[B]6123	[Ih-(1551)-Delta(20)-closo]-dodecaboron	icosahedro-dodecaboron	InChI=1S/B12/c1-2-3(1)5(1)6(1)4(1,2)8(2)7(2,3)9(3,5)11(5,6)10(4,6,8)12(7,8,9)11	129.73200	IETQMFJBTNNARX-UHFFFAOYSA-N	B12				gmelin	142527;	;formula	B12
chebi:125765				1-[(2S,3R)-1-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		CC(=O)N1CC2(C1)[C@@H]([C@H](N2CC3=CC=CC=C3F)CO)C4=CC=CC=C4	C21H23FN2O2	InChI=1S/C21H23FN2O2/c1-15(26)23-13-21(14-23)20(16-7-3-2-4-8-16)19(12-25)24(21)11-17-9-5-6-10-18(17)22/h2-10,19-20,25H,11-14H2,1H3/t19-,20-/m1/s1	WMSZRGOUYKZYFU-WOJBJXKFSA-N	354.419				lincs	LSM-37334;	;formula	C21H23FN2O2
chebi:61589				4-phospho-(KDO)-lipid IVA(7-)		C76H136N2O33P3	InChI=1S/C76H143N2O33P3/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(85)77-65-71(106-63(87)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(90)59(104-74(65)111-114(99,100)101)51-102-73-66(78-62(86)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(107-64(88)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(110-113(96,97)98)60(105-73)52-103-76(75(91)92)49-58(109-112(93,94)95)67(89)69(108-76)57(84)50-79/h53-60,65-74,79-84,89-90H,5-52H2,1-4H3,(H,77,85)(H,78,86)(H,91,92)(H2,93,94,95)(H2,96,97,98)(H2,99,100,101)/p-7/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1	phospho-3-deoxy-D-manno-octulosonyl-lipid IVA	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O	IAPZNWXPUSJMBU-ACUQGRCXSA-G	4-O-phospho-alpha-Kdo-(2->6)-lipid IVA	1698.80790				formula	C76H136N2O33P3
chebi:109399				3,4-dichloro-N-[(1-methyl-4-pyrazolyl)methyl]-1-benzothiophene-2-carboxamide		InChI=1S/C14H11Cl2N3OS/c1-19-7-8(6-18-19)5-17-14(20)13-12(16)11-9(15)3-2-4-10(11)21-13/h2-4,6-7H,5H2,1H3,(H,17,20)	CN1C=C(C=N1)CNC(=O)C2=C(C3=C(S2)C=CC=C3Cl)Cl	340.229	WQVVNESXOJZMTN-UHFFFAOYSA-N	C14H11Cl2N3OS				lincs	LSM-20797;	;formula	C14H11Cl2N3OS
chebi:107801				2-[(3,4,8-trimethyl-2-oxo-1-benzopyran-7-yl)oxy]acetic acid prop-2-enyl ester		C17H18O5	302.322	CC1=C(C(=O)OC2=C1C=CC(=C2C)OCC(=O)OCC=C)C	InChI=1S/C17H18O5/c1-5-8-20-15(18)9-21-14-7-6-13-10(2)11(3)17(19)22-16(13)12(14)4/h5-7H,1,8-9H2,2-4H3	XMLQMAOHZGXAPK-UHFFFAOYSA-N				lincs	LSM-19178;	;formula	C17H18O5
chebi:90301				triacylglycerol 50:5		C(C(OC(*)=O)COC(=O)*)OC(=O)*	TG(50:5)	C53H92O6	triacylglycerol(50:5)	TAG(50:5)	825.2940		chebi:17855		formula	C53H92O6
chebi:48717				9,9',15-tri-cis-zeta-carotene		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/C=C/C(C)=C/C=C\\C=C(C)\\C=C\\C=C(\\C)CC\\C=C(/C)CCC=C(C)C	(6E,10Z,12E,14E,16Z,18E,20E,22Z,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene	InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11-,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-	9,9',15-tri-cis-zeta-carotene	9,15,9'-tri-cis-zeta-carotene	9,15,9'-tricis-zeta-carotene	BIWLELKAFXRPDE-LMARSQGMSA-N	C40H60	540.90440	9-cis,9'-cis,15-cis-7,8,7',8'-tetrahydro-psi,psi-carotene		chebi:27362		pmid	17434985;	;formula	C40H60
chebi:85807				5alpha-androstane-3beta,7alpha,17beta-triol		InChI=1S/C19H32O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-17,20-22H,3-10H2,1-2H3/t11-,12+,13+,14+,15-,16+,17+,18+,19+/m1/s1	3beta,7alpha,17beta-trihydroxy-5alpha-androstane	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)C[C@H]1C[C@@H](O)CC[C@]31C	308.45560	C19H32O3	UFGLFVVFQFFPSV-LKBCLYITSA-N	5alpha-androstane-3beta,7alpha,17beta-triol	(3beta,5alpha,7alpha,17beta)-androstane-3,7,17-triol		chebi:35348		cas	19316-62-2;	;pmid	24491228	17825335	494365;	;formula	C19H32O3
chebi:92415				2-(1-naphthalenylamino)-N-[(5-nitro-2-furanyl)methylideneamino]acetamide		C1=CC=C2C(=C1)C=CC=C2NCC(=O)NN=CC3=CC=C(O3)[N+](=O)[O-]	ZEUTZRYWGMGMEG-UHFFFAOYSA-N	C17H14N4O4	InChI=1S/C17H14N4O4/c22-16(20-19-10-13-8-9-17(25-13)21(23)24)11-18-15-7-3-5-12-4-1-2-6-14(12)15/h1-10,18H,11H2,(H,20,22)	338.318				lincs	LSM-2516;	;formula	C17H14N4O4
chebi:84448				1-(1-methylpyrrolidin-2-yl)acetone		CN1CCCC1CC(C)=O	InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3	141.21080	ADKXZIOQKHHDNQ-UHFFFAOYSA-N	C8H15NO		chebi:51867		formula	C8H15NO
chebi:6427				leuprolide		pGlu-His-Trp-Ser-Tyr-D-Leu-Leu-Arg-Pro-NHC2H5	InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)/t40-,41-,42-,43+,44-,45-,46-,47-,48-/m0/s1	(D-Leu(6),des-Gly-NH2(10),Pro-ethylamide(9))-gonadotropin-releasing hormone	leuprorelinum	leuproreline	CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1	GFIJNRVAKGFPGQ-LIJARHBVSA-N	L-pyroglutamyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-leucyl-L-leucyl-L-arginyl-L-proline ethylamide	leuprorelina	pGlu-His-Trp-Ser-Tyr-D-Leu-Leu-Arg-Pro-NHEt	Leuprorelin	C59H84N16O12	1209.39830	5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-leucyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide		chebi:25676		kegg	D08113	C07612;	;formula	C59H84N16O12;	;patent	US4005063	DE2446005;	;cas	53714-56-0;	;drugbank	DB00007;	;reaxys	741818
chebi:3992				cyclic ketone		cyclic ketones	Cyclic ketone		chebi:17087		kegg	C02019
chebi:101631				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(4-thiazolyl)ethylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		InChI=1S/C19H27N3O5S/c23-10-17-16(22-19(25)13-4-7-26-8-5-13)2-1-15(27-17)9-18(24)20-6-3-14-11-28-12-21-14/h1-2,11-13,15-17,23H,3-10H2,(H,20,24)(H,22,25)/t15-,16-,17+/m0/s1	C1COCCC1C(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCCC3=CSC=N3	C19H27N3O5S	409.502	QCPIRAQCKOOPTJ-YESZJQIVSA-N				lincs	LSM-12994;	;formula	C19H27N3O5S
chebi:50850				etabonate ester		etabonate ester	etabonate esters		chebi:46722		formula	
chebi:45661				(2S,3R)-2-[(3S,6R)-3-amino-6-hydroxy-2-oxopiperidinyl]-3-hydroxybutanoic acid		(2S,3R)-2-[(3S,6R)-3-amino-6-hydroxy-2-oxopiperidin-1-yl]-3-hydroxybutanoic acid	(2R,3R)-2-[(3S,6R)-3-AMINO-6-HYDROXY-2-OXOPIPERIDINYL]-3-HYDROXYBUTANOIC ACID	C9H16N2O5	ODVCESWVBOFPFP-UCROKIRRSA-N	InChI=1S/C9H16N2O5/c1-4(12)7(9(15)16)11-6(13)3-2-5(10)8(11)14/h4-7,12-13H,2-3,10H2,1H3,(H,15,16)/t4-,5+,6-,7+/m1/s1	C[C@@H](O)[C@H](N1[C@H](O)CC[C@H](N)C1=O)C(O)=O	232.23370		chebi:25384		pdbechem	SUJ;	;formula	C9H16N2O5
chebi:51885				BODIPY 630/650-X		InChI=1S/C33H31BF2N4O6S/c35-34(36)38-24(11-12-25(38)21-26-13-16-28(39(26)34)29-5-4-20-47-29)10-7-23-8-14-27(15-9-23)45-22-30(41)37-19-3-1-2-6-33(44)46-40-31(42)17-18-32(40)43/h4-5,7-16,20-21H,1-3,6,17-19,22H2,(H,37,41)	TZBGLTNFAMQEEZ-UHFFFAOYSA-N	6-(((4,4-difluoro-5-(2-thienyl)-4-bora-3a,4a-diaza-s- indacene-3-yl)styryloxy)acetyl)aminohexanoic acid	(N-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-{4-[2-(2-{[5-(thiophen-2-yl)-1H-pyrrol-2-yl-kappaN]methylene}-2H-pyrrol-5-yl-kappaN)ethenyl]phenoxy}acetamidato)(difluoro)boron	C33H31BF2N4O6S	[H]C(=C([H])C1=[N+]2C(C=C1)=Cc1ccc(-c3cccs3)n1[B-]2(F)F)c1ccc(OCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)cc1	660.49641				formula	C33H31BF2N4O6S
chebi:28475		chebi:8148	chebi:26072	chebi:44852	chebi:8157	chebi:26056		phosphoglycolohydroxamic acid		Phosphoglycolohydroxamic Acid	C2H6NO6P	BAXHHWZKQZIJID-UHFFFAOYSA-N	171.04590	ONC(=O)COP(O)(O)=O	Phosphoglycolohydroxamate	2-(hydroxyamino)-2-oxoethyl dihydrogen phosphate	InChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)		chebi:24650		cas	51528-59-7;	;pdbechem	PGH;	;formula	C2H6NO6P;	;beilstein	1870128;	;drugbank	DB03026;	;reaxys	1870128;	;pmid	20970429	11389594
chebi:93461				7-bromo-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline		InChI=1S/C11H11BrN2/c12-9-3-4-10-8(6-9)7-14-5-1-2-11(14)13-10/h3-4,6H,1-2,5,7H2	251.122	C11H11BrN2	C1CC2=NC3=C(CN2C1)C=C(C=C3)Br	IXRIYMMZXPUXNJ-UHFFFAOYSA-N				lincs	LSM-3873;	;formula	C11H11BrN2
chebi:6715				medroxyprogesterone		344.48768	InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1	FRQMUZJSZHZSGN-HBNHAYAOSA-N	17-Hydroxy-6alpha-methylprogesterone	17-Hydroxy-6alpha-methyl-pregn-4-ene-3,20-dione	6alpha-Methyl-4-pregnen-17alpha-ol-3,20-dione	medroxyprogesterone	Medroxyprogesteron	medroxyprogesteronum	C22H32O3	[H][C@@]12C[C@H](C)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O	17alpha-Hydroxy-6alpha-methylprogesterone	medroxiprogesterona	6alpha-Methyl-17alpha-hydroxyprogesterone	(6alpha)-17-hydroxy-6-methylpregn-4-ene-3,20-dione		chebi:36885	chebi:47909		cas	520-85-4;	;kegg	C07119	D08166;	;formula	C22H32O3;	;drugbank	DB00603;	;beilstein	2510965;	;patent	US3043832	US3377364	GB866381	US3061616;	;pmid	18636214;	;reaxys	2510965
chebi:85635				(3R)-3-hydroxytetradecanoate		(R)-3-hydroxytetradecanoate	(3R)-3-hydroxymyristate	CCCCCCCCCCC[C@@H](O)CC([O-])=O	243.36290	beta-hydroxymyristate	C14H27O3	(3R)-3-hydroxytetradecanoate(1-)	(3R)-hydroxytetradecanoate	ATRNZOYKSNPPBF-CYBMUJFWSA-M	InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1/t13-/m1/s1		chebi:85634	chebi:57560		pmid	10529095;	;formula	C14H27O3
chebi:93719				4-[4-[(4-fluorophenyl)methyl]-1-piperidinyl]thieno[2,3-d]pyrimidine		FQXIJWLEUWLGQQ-UHFFFAOYSA-N	InChI=1S/C18H18FN3S/c19-15-3-1-13(2-4-15)11-14-5-8-22(9-6-14)17-16-7-10-23-18(16)21-12-20-17/h1-4,7,10,12,14H,5-6,8-9,11H2	C18H18FN3S	327.421	C1CN(CCC1CC2=CC=C(C=C2)F)C3=C4C=CSC4=NC=N3				lincs	LSM-4212;	;formula	C18H18FN3S
chebi:117353				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		C21H25N3O6S	ZBWSKZQVBMVWMS-ICSUOEFDSA-N	InChI=1S/C21H25N3O6S/c1-31(27,28)24-14-4-5-18-16(7-14)17-8-15(29-19(12-25)21(17)30-18)9-20(26)23-11-13-3-2-6-22-10-13/h2-7,10,15,17,19,21,24-25H,8-9,11-12H2,1H3,(H,23,26)/t15-,17-,19+,21+/m0/s1	447.507	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CN=CC=C4		chebi:35358		lincs	LSM-28802;	;formula	C21H25N3O6S
chebi:102482				2-methoxy-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		484.589	C26H36N4O5	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3	FQDNKYOBJJPTQR-GLDPYIMESA-N	InChI=1S/C26H36N4O5/c1-18-13-30(14-21-8-6-7-11-27-21)19(2)16-35-23-10-9-20(28-25(31)17-33-4)12-22(23)26(32)29(3)15-24(18)34-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,28,31)/t18-,19+,24-/m0/s1		chebi:24995		lincs	LSM-13832;	;formula	C26H36N4O5
chebi:111915				N-[(4R,7R,8R)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		495.634	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C	InChI=1S/C24H37N3O6S/c1-6-34(30,31)25-19-10-11-21-20(12-19)24(29)26(4)14-22(32-5)16(2)13-27(17(3)15-33-21)23(28)18-8-7-9-18/h10-12,16-18,22,25H,6-9,13-15H2,1-5H3/t16-,17-,22+/m1/s1	C24H37N3O6S	KQYPWNZZGCEQSB-YVHKJVDXSA-N		chebi:24995		lincs	LSM-23328;	;formula	C24H37N3O6S
chebi:30973				oxirene		42.03668	oxirene	InChI=1S/C2H2O/c1-2-3-1/h1-2H	BJEYNNFDAPPGST-UHFFFAOYSA-N	O1C=C1	C2H2O				beilstein	1236346;	;cas	157-18-6;	;formula	C2H2O
chebi:31512				Distigmine bromide		Distigmine bromide	Ubretid (TN)	C21H30N4O4.2Br				cas	15876-67-2;	;kegg	D01228;	;formula	C21H30N4O4.2Br
chebi:34246				2,5-dichlorobiphenyl		2,5-Dichlorobiphenyl	Clc1ccc(Cl)c(c1)-c1ccccc1	1,1'-Biphenyl, 2,5-dichloro-	InChI=1S/C12H8Cl2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H	PCB 9	KKQWHYGECTYFIA-UHFFFAOYSA-N	C12H8Cl2	223.09732	2,5-dichloro-1,1'-biphenyl		chebi:36718	chebi:23697		cas	34883-39-1;	;kegg	C14354;	;formula	C12H8Cl2
chebi:70690				(-)-(3S)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol		316.39150	O[C@@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1	InChI=1S/C19H24O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h5-6,8-10,12-13,16,20-23H,1-4,7,11H2/t16-/m0/s1	C19H24O4	SENGGJLGUFGNIH-INIZCTEOSA-N	4-[(3S)-3-hydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol		chebi:35681		reaxys	21038426;	;formula	C19H24O4
chebi:113849				(2R,3S)-8-(dimethylamino)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		349.468	InChI=1S/C19H31N3O3/c1-13-10-22(14(2)12-23)19(24)16-9-15(21(5)6)7-8-17(16)25-18(13)11-20(3)4/h7-9,13-14,18,23H,10-12H2,1-6H3/t13-,14+,18-/m0/s1	C19H31N3O3	WTLSFXRNHZPOMH-IYOUNJFTSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C)[C@H](C)CO		chebi:23665		lincs	LSM-25281;	;formula	C19H31N3O3
chebi:90039				Histidylproline diketopiperazine		O=C1N2[C@@](CCCC2)(C(=O)N[C@H]1CC=3NC=NC3)[H]	(3S,9aS)-3-(1H-imidazol-5-ylmethyl)-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione	LCXWQHWWTPOAFI-UWVGGRQHSA-N	Cyclo(histidyl-prolyl)	His-pro-DKP	Cyclo(his-pro)	Histidyl-proline diketopiperazine	Histidyl-proline-diketopiperazine	InChI=1S/C12H16N4O2/c17-11-10-3-1-2-4-16(10)12(18)9(15-11)5-8-6-13-7-14-8/h6-7,9-10H,1-5H2,(H,13,14)(H,15,17)/t9-,10-/m0/s1	248.282	C12H16N4O2				cas	53109-32-3;	;hmdb	HMDB02053;	;pmid	6401750	3102558;	;formula	C12H16N4O2
chebi:70257				4'-O-methylepicatechin-3-O-gallate		InChI=1S/C23H20O10/c1-31-18-3-2-10(4-15(18)26)22-20(9-13-14(25)7-12(24)8-19(13)32-22)33-23(30)11-5-16(27)21(29)17(28)6-11/h2-8,20,22,24-29H,9H2,1H3/t20-,22-/m1/s1	456.39890	CEXLPAFKWSVHSK-IFMALSPDSA-N	COc1ccc(cc1O)[C@H]1Oc2cc(O)cc(O)c2C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1	C23H20O10				pmid	21080642;	;formula	C23H20O10
chebi:89407				DG(24:0/14:1(9Z)/0:0)		Diacylglycerol	DAG(24:0/14:1n5)	Diglyceride	Diacylglycerol(24:0/14:1w5)	DG(24:0/14:1n5)	DAG(24:0/14:1)	DG(24:0/14:1)	DG(24:0/14:1w5)	Diacylglycerol(24:0/14:1n5)	(2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl tetracosanoate	Diacylglycerol(24:0/14:1)	Diacylglycerol(38:1)	651.057	SIOOGZNYMDUCPK-BAFOCXNNSA-N	DG(38:1)	DAG(38:1)	DAG(24:0/14:1w5)	C41H78O5	1-Lignoceroyl-2-myristoleoyl-sn-glycerol	InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-25-14-12-10-8-6-4-2/h10,12,39,42H,3-9,11,13-38H2,1-2H3/b12-10-/t39-/m0/s1	C([C@@](COC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])O		chebi:18035		hmdb	HMDB07792;	;pmid	20671299;	;formula	C41H78O5
chebi:97928				N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]thiophene-2-carboxamide		497.609	IFOOEWPAOUEVPY-CZTZKLFOSA-N	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CS4)CC(=O)N5CCCCC5	C26H31N3O5S	InChI=1S/C26H31N3O5S/c1-28-20-9-8-18(15-24(30)29-11-3-2-4-12-29)34-22(20)16-33-21-10-7-17(14-19(21)26(28)32)27-25(31)23-6-5-13-35-23/h5-7,10,13-14,18,20,22H,2-4,8-9,11-12,15-16H2,1H3,(H,27,31)/t18-,20+,22+/m0/s1				lincs	LSM-9307;	;formula	C26H31N3O5S
chebi:39100				(+)-trans-chrysanthemic acid		168.23284	(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid	(+)-trans-Chrysanthemumsaeure	XLOPRKKSAJMMEW-SFYZADRCSA-N	(+)-trans-chrysanthemic acid	CC(C)=C[C@@H]1[C@@H](C(O)=O)C1(C)C	(1R-trans)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid	(1R-trans)-chrysanthemic acid	(+)-(1R,3R)-2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylic acid	C10H16O2	InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8+/m1/s1	chrysanthemic acid d-trans-form		chebi:39101		cas	4638-92-0	10453-89-1;	;kegg	C09842;	;formula	C10H16O2;	;lipid_maps_instance	LMPR0102060001;	;beilstein	4904351	2043419;	;knapsack	C00003031
chebi:53774				tergitol		alpha-(4-nonylphenyl)-omega-hydroxypoly(oxyethylene)		chebi:46793		
chebi:67799				3-O-[alpha-L-arabinopyranosyl(1->2)-alpha-L-arabinopyranosyl(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl acacic acid lactone		HCPJVMUCDGEUPL-KJFQBVHNSA-N	[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@]6([H])C[C@@]5([C@H](O)C[C@@]43C)C(=O)O6)C2(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O	938.10560	InChI=1S/C48H75NO17/c1-21(50)49-32-36(57)35(56)26(20-62-41-38(34(55)25(52)19-61-41)66-40-37(58)33(54)24(51)18-60-40)63-39(32)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-22-23-15-43(2,3)31-17-48(23,42(59)65-31)29(53)16-47(22,46)8/h9,23-41,51-58H,10-20H2,1-8H3,(H,49,50)/t23-,24-,25-,26+,27-,28+,29+,30-,31-,32+,33-,34-,35+,36+,37+,38+,39-,40-,41-,45-,46+,47+,48+/m0/s1	C48H75NO17				pmid	21314099;	;formula	C48H75NO17
chebi:95057				(8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one		InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15?,20-,21-,22+,24-,25-,26?,27-,29+/m1/s1	C29H32O13	588.558	VJJPUSNTGOMMGY-NBJJDLTASA-N	C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)OC3C4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O				lincs	LSM-6301;	;formula	C29H32O13
chebi:553827				bambuterol		bambuterolum	InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3	367.44000	CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C	bambuterol	terbutaline bis(dimethylcarbamate)	5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate)	Bambuterol	terbutaline bisdimethylcarbamate	(+-)-5-(2-(tert-butylamino)-1-hydroxyethyl)-m-phenylene bis(dimethylcarbamate)	ANZXOIAKUNOVQU-UHFFFAOYSA-N	C18H29N3O5		chebi:25990	chebi:23003		beilstein	8158052;	;lincs	LSM-4346;	;kegg	D07377;	;formula	C18H29N3O5;	;patent	EP43807	US4419364;	;cas	81732-65-2;	;drugbank	DB01408;	;reaxys	8158052;	;pmid	18582854
chebi:115192				N-[(4S,7R,8R)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CNOFTFCPQVHJBJ-WYEJZRMESA-N	InChI=1S/C28H36FN3O5/c1-6-9-26(33)30-20-12-13-24-22(14-20)27(34)31(4)16-25(36-5)18(2)15-32(19(3)17-37-24)28(35)21-10-7-8-11-23(21)29/h7-8,10-14,18-19,25H,6,9,15-17H2,1-5H3,(H,30,33)/t18-,19+,25+/m1/s1	C28H36FN3O5	513.602	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C		chebi:24995		lincs	LSM-26652;	;formula	C28H36FN3O5
chebi:83686				(2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol		(2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol	InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H	NHOWDZOIZKMVAI-UHFFFAOYSA-N	331.19600	C17H12Cl2N2O	OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl		chebi:26878		formula	C17H12Cl2N2O
chebi:99729				LSM-11108		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	545.627	APWUXYFXBMGRIO-CGQTXMLISA-N	C31H35N3O6	InChI=1S/C31H35N3O6/c1-20-15-34(21(2)17-35)30(36)26-11-7-6-10-25(26)24-9-5-4-8-22(24)18-38-29(20)16-33(3)31(37)32-23-12-13-27-28(14-23)40-19-39-27/h4-14,20-21,29,35H,15-19H2,1-3H3,(H,32,37)/t20-,21+,29+/m1/s1				lincs	LSM-11108;	;formula	C31H35N3O6
chebi:92130				(8R)-7-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-13,14-diol		XEXUKNQDDPKEIF-OAHLLOKOSA-N	293.360	InChI=1S/C19H19NO2/c1-2-9-20-10-8-12-4-3-5-14-17(12)15(20)11-13-6-7-16(21)19(22)18(13)14/h2-7,15,21-22H,1,8-11H2/t15-/m1/s1	C=CCN1CCC2=CC=CC3=C2[C@H]1CC4=C3C(=C(C=C4)O)O	C19H19NO2				lincs	LSM-2138;	;formula	C19H19NO2
chebi:61713				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp		alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-[beta-D-Glc-(1->4)]-beta-D-Gal	998.88420	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-beta-D-galactopyranose	RRADLHBODXTHJM-WNYZNUDOSA-N	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulonosyl-(2->3)-beta-D-galactosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose	C37H62N2O29	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose	InChI=1S/C37H62N2O29/c1-9(45)38-17-11(47)3-37(36(58)59,67-29(17)19(49)12(48)4-40)68-30-22(52)15(7-43)63-35(26(30)56)65-28-18(39-10(2)46)33(61-14(6-42)21(28)51)66-31-25(55)32(57)60-16(8-44)27(31)64-34-24(54)23(53)20(50)13(5-41)62-34/h11-35,40-44,47-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24+,25+,26+,27-,28+,29+,30-,31+,32+,33-,34-,35-,37-/m0/s1				pmid	3934276;	;formula	C37H62N2O29
chebi:95217				6-(methylamino)hexane-1,2,3,4,5-pentol		MBBZMMPHUWSWHV-UHFFFAOYSA-N	CNCC(C(C(C(CO)O)O)O)O	C7H17NO5	195.214	InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3				lincs	LSM-6514;	;formula	C7H17NO5
chebi:52031				glycochenodeoxycholic acid 7-sulfate		N-[3alpha-hydroxy-24-oxo-7alpha-(sulfooxy)-5beta-cholan-24-yl]glycine	529.68700	C26H43NO8S	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](C2)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O	N-(3alpha-hydroxy-7alpha-sulfooxy-5beta-cholan-24-oyl)glycine	InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)35-36(32,33)34/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1	GLYPHOJMMLQNJQ-GYPHWSFCSA-N				kegg	C15559;	;formula	C26H43NO8S
chebi:62513				gamma-eudesmol		InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15-/m1/s1	2-[(2R,4aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]propan-2-ol	Selinenol	C15H26O	222.36630	eudesm-4-en-11-ol	Machilol	CC1=C2C[C@@H](CC[C@@]2(C)CCC1)C(C)(C)O	WMOPMQRJLLIEJV-IUODEOHRSA-N	Uncineol	(+)-gamma-eudesmol				cas	1209-71-8;	;kegg	C17124;	;pmid	11374955	19768997	20527953	19750507	18495186	17826984	11411523	11671565	11836934;	;formula	C15H26O;	;reaxys	5332265
chebi:5088				flavoxate		391.45960	flavoxatum	Cc1c(oc2c(cccc2c1=O)C(=O)OCCN1CCCCC1)-c1ccccc1	2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate	flavoxato	2-piperidinoethyl 3-methylflavone-8-carboxylate	InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3	flavoxate	2-(1-piperidinyl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate	SPIUTQOUKAMGCX-UHFFFAOYSA-N	2-piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate	C24H25NO4	beta-piperidinoethyl 3-methylflavone-8-carboxylate	Flavoxate		chebi:33308		wikipedia	Flavoxate;	;lincs	LSM-3050;	;kegg	C07809	D07961;	;formula	C24H25NO4;	;patent	US3350411	US2921070;	;cas	15301-69-6;	;drugbank	DB01148;	;reaxys	1300115
chebi:71569				(25R)-Delta(7)-dafachronate		[H][C@@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC[C@@H](C)C([O-])=O)[C@@]1(C)CCC(=O)C2	(5alpha,25R)-3-oxocholest-7-en-26-oate	InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/p-1/t17-,18-,19+,22-,23+,24+,26+,27-/m1/s1	SQTAVUCHOVVOFD-QAIVWSEESA-M	(25R)-3-keto-cholest-7-en-26-oate	C27H41O3	(25R)-3-ketocholest-7-en-26-oate	413.61260		chebi:50160		pmid	19196833	16529801;	;formula	C27H41O3
chebi:105765				2-[[1-oxo-2-[[5-(3-pyridinyl)-1H-1,2,4-triazol-3-yl]thio]ethyl]amino]benzoic acid methyl ester		C17H15N5O3S	RTQAQCXLYUVLAP-UHFFFAOYSA-N	InChI=1S/C17H15N5O3S/c1-25-16(24)12-6-2-3-7-13(12)19-14(23)10-26-17-20-15(21-22-17)11-5-4-8-18-9-11/h2-9H,10H2,1H3,(H,19,23)(H,20,21,22)	369.399	COC(=O)C1=CC=CC=C1NC(=O)CSC2=NNC(=N2)C3=CN=CC=C3		chebi:48470		lincs	LSM-17127;	;formula	C17H15N5O3S
chebi:123135				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		GQOLZDUAMZVUJK-GPYREICYSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC	470.516	InChI=1S/C25H30N2O7/c1-31-14-24(30)27-16-5-8-21-19(9-16)20-10-18(33-22(13-28)25(20)34-21)11-23(29)26-12-15-3-6-17(32-2)7-4-15/h3-9,18,20,22,25,28H,10-14H2,1-2H3,(H,26,29)(H,27,30)/t18-,20+,22-,25-/m0/s1	C25H30N2O7				lincs	LSM-34577;	;formula	C25H30N2O7
chebi:61343				alpha-L-Fucp-(1->4)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp		LNDFH I	Lacto-N-difucohexaose I	alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	Lacto-N-difucohexaitol I	LND-I	alpha-L-Fuc-(1->4)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc	C38H65NO29	999.91200	InChI=1S/C38H65NO29/c1-8-16(45)20(49)25(54)35(58-8)65-29-14(7-43)63-34(67-31-19(48)12(5-41)61-37(27(31)56)64-28-13(6-42)60-33(57)24(53)23(28)52)15(39-10(3)44)30(29)66-38-32(22(51)18(47)11(4-40)62-38)68-36-26(55)21(50)17(46)9(2)59-36/h8-9,11-38,40-43,45-57H,4-7H2,1-3H3,(H,39,44)/t8-,9-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22-,23+,24+,25-,26-,27+,28+,29+,30+,31-,32+,33?,34-,35-,36-,37-,38-/m0/s1	LDFH-I	RQNFGIWYOACERD-OCQMRBNYSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-fucosyl-(1->4)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose	6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)2				kegg	G00891;	;pmid	11425797	7309759	18958898	2413844	15158661	3274083	19171353	11951970	8675304	20816225;	;formula	C38H65NO29;	;reaxys	5715887
chebi:123382				2-[[5-(1-benzotriazolylmethyl)-1,3,4-oxadiazol-2-yl]thio]-N-[(4-fluorophenyl)methyl]-N-phenylacetamide		InChI=1S/C24H19FN6O2S/c25-18-12-10-17(11-13-18)14-30(19-6-2-1-3-7-19)23(32)16-34-24-28-27-22(33-24)15-31-21-9-5-4-8-20(21)26-29-31/h1-13H,14-16H2	C24H19FN6O2S	474.512	LZMWKHMCXZOKLD-UHFFFAOYSA-N	C1=CC=C(C=C1)N(CC2=CC=C(C=C2)F)C(=O)CSC3=NN=C(O3)CN4C5=CC=CC=C5N=N4				lincs	LSM-34824;	;formula	C24H19FN6O2S
chebi:125429				2-[6-(4-chlorophenoxy)hexyl]-2-oxiranecarboxylic acid ethyl ester		326.816	InChI=1S/C17H23ClO4/c1-2-20-16(19)17(13-22-17)11-5-3-4-6-12-21-15-9-7-14(18)8-10-15/h7-10H,2-6,11-13H2,1H3	CCOC(=O)C1(CO1)CCCCCCOC2=CC=C(C=C2)Cl	C17H23ClO4	DZLOHEOHWICNIL-UHFFFAOYSA-N		chebi:35618		lincs	LSM-36917;	;formula	C17H23ClO4
chebi:124256				1-cyclohexyl-3-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C31H50N4O4	InChI=1S/C31H50N4O4/c1-22-18-35(23(2)21-36)30(37)17-25-16-27(33-31(38)32-26-12-8-5-9-13-26)14-15-28(25)39-29(22)20-34(3)19-24-10-6-4-7-11-24/h14-16,22-24,26,29,36H,4-13,17-21H2,1-3H3,(H2,32,33,38)/t22-,23-,29-/m0/s1	JQDBFISYHKVRFB-BOSRLCDASA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	542.754		chebi:35618		lincs	LSM-35698;	;formula	C31H50N4O4
chebi:25826				p-menthane		CFJYNSNXFXLKNS-UHFFFAOYSA-N	para-menthane	1-isopropyl-4-methylcyclohexane	C10H20	140.26580	CC1CCC(CC1)C(C)C	1-methyl-4-(1-methylethyl)-cyclohexane	p-menthane	InChI=1S/C10H20/c1-8(2)10-6-4-9(3)5-7-10/h8-10H,4-7H2,1-3H3	p-Menthan	1-methyl-4-(propan-2-yl)cyclohexane				cas	99-82-1;	;beilstein	1900617;	;formula	C10H20;	;lipid_maps_instance	LMPR0102090000
chebi:59648				precursor Z(1-)		cyclic pyranopterin phosphate	PWFXLXMPGSLEOZ-UHFFFAOYSA-M	precursor Z	InChI=1S/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,6,9,12H,1H2,(H,18,19)(H4,11,13,14,15,17)/p-1	Nc1nc2NC3OC4COP([O-])(=O)OC4C(=O)C3Nc2c(=O)[nH]1	8-amino-10,12-dioxo-4,4a,5a,6,9,10,11,11a,12,12a-decahydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-2-olate 2-oxide	cyclic pyranopterin monophosphate	C10H11N5O7P	cPMP	344.19740				pmid	12571227;	;formula	C10H11N5O7P
chebi:99016				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		589.991	C29H27ClF3N3O5	QUFPSNAFNYGAMM-BBVYRSAVSA-N	InChI=1S/C29H27ClF3N3O5/c30-18-5-1-16(2-6-18)14-34-26(38)13-21-12-23-22-11-20(9-10-24(22)41-27(23)25(15-37)40-21)36-28(39)35-19-7-3-17(4-8-19)29(31,32)33/h1-11,21,23,25,27,37H,12-15H2,(H,34,38)(H2,35,36,39)/t21-,23+,25+,27-/m0/s1	C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC=C(C=C5)Cl				lincs	LSM-10395;	;formula	C29H27ClF3N3O5
chebi:118565				N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]ethyl]-1,3-benzodioxole-5-carboxamide		C24H29N3O7	RAMPQQLLROWEJQ-TVTNDZMWSA-N	InChI=1S/C24H29N3O7/c1-31-19-5-3-2-4-17(19)26-24(30)27-18-8-7-16(34-22(18)13-28)10-11-25-23(29)15-6-9-20-21(12-15)33-14-32-20/h2-6,9,12,16,18,22,28H,7-8,10-11,13-14H2,1H3,(H,25,29)(H2,26,27,30)/t16-,18+,22-/m1/s1	COC1=CC=CC=C1NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)C3=CC4=C(C=C3)OCO4	471.504				lincs	LSM-30014;	;formula	C24H29N3O7
chebi:3435				carrageenan		carrageenin	carrageenan	carraghenan	Carrageenan	carragheanin	carraghenans	carragheenan	carrageenans		chebi:37944		cas	9000-07-1;	;kegg	D03411	C08818;	;formula	
chebi:114651				3-amino-2-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one		CC1=CC=C(C=C1)C2=NC3=C(C4=C(S3)CCCC4)C(=O)N2N	InChI=1S/C17H17N3OS/c1-10-6-8-11(9-7-10)15-19-16-14(17(21)20(15)18)12-4-2-3-5-13(12)22-16/h6-9H,2-5,18H2,1H3	C17H17N3OS	311.403	SZZIEUHVPZVEIC-UHFFFAOYSA-N				lincs	LSM-26113;	;formula	C17H17N3OS
chebi:104610				(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C32H49N3O5	555.750	HLAXWBUNQRUQJP-FXIKWKPTSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	InChI=1S/C32H49N3O5/c1-23-19-35(24(2)22-36)32(37)29-18-27(33(4)5)13-16-30(29)40-25(3)10-8-9-17-39-31(23)21-34(6)20-26-11-14-28(38-7)15-12-26/h11-16,18,23-25,31,36H,8-10,17,19-22H2,1-7H3/t23-,24+,25-,31+/m1/s1		chebi:24995		lincs	LSM-15973;	;formula	C32H49N3O5
chebi:100162				N-[(4S,7S,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3OC	483.601	InChI=1S/C27H37N3O5/c1-18-14-30(15-21-9-7-8-10-24(21)33-5)19(2)17-35-25-12-11-22(28-20(3)31)13-23(25)27(32)29(4)16-26(18)34-6/h7-13,18-19,26H,14-17H2,1-6H3,(H,28,31)/t18-,19-,26-/m0/s1	C27H37N3O5	ZMJDYVBEASXUEV-DGUDUIIESA-N		chebi:24995		lincs	LSM-11539;	;formula	C27H37N3O5
chebi:62749				2-acylglycerophosphoinositol		2-acylglycerophosphoinositols		chebi:36315		formula	
chebi:77040				bromhexine(1+)		OJGDCBLYJGHCIH-UHFFFAOYSA-O	377.13700	C14H21Br2N2	InChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3/p+1	N-(2-amino-3,5-dibromobenzyl)-N-methylcyclohexanaminium	C[NH+](Cc1cc(Br)cc(Br)c1N)C1CCCCC1				formula	C14H21Br2N2
chebi:85079				dapagliflozin propanediol monohydrate		Dapagliflozin mixture with propylene glycol, hydrate	O.C[C@H](O)CO.CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	C24H35ClO9	Dapagliflozin S-propylene glycol monohydrate	(2S)-propane-1,2-diol--(1S)-1,5-anhydro-1-[4-chloro-3-(4-ethoxybenzyl)phenyl]-D-glucitol--water (1/1/1)	Forxiga	502.98200	Farxiga	Dapagliflozin propylene glycolate hydrate	Dapagliflozin propanediol	dapagliflozin (S)-propylene glycol hydrate	GOADIQFWSVMMRJ-UPGAGZFNSA-N	BMS-512148-05	InChI=1S/C21H25ClO6.C3H8O2.H2O/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21;1-3(5)2-4;/h3-8,10,17-21,23-26H,2,9,11H2,1H3;3-5H,2H2,1H3;1H2/t17-,18-,19+,20-,21+;3-;/m10./s1				cas	960404-48-2;	;drugbank	DB06292;	;kegg	D09763;	;reaxys	13037263;	;formula	C24H35ClO9
chebi:8710				quillaic acid		InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1	MQUFAARYGOUYEV-UAWZMHPWSA-N	C30H46O5	Quillaic acid	(3beta,16alpha)-3,16-dihydroxy-23-oxoolean-12-en-28-oic acid	486.68320	[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O		chebi:35868	chebi:17478		kegg	C08972;	;formula	C30H46O5;	;cas	631-01-6;	;pmid	21492174	20951193;	;knapsack	C00003546;	;reaxys	3114543
chebi:83451				acetochlor OXA		OTKTUNJJKYTOFF-UHFFFAOYSA-N	InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)	265.30500	CCOCN(C(=O)C(O)=O)c1c(C)cccc1CC	C14H19NO4	[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino](oxo)acetic acid	acetochlor oxanilic acid		chebi:25384	chebi:25698		pmid	24691721	20206657	15888886	10805235;	;formula	C14H19NO4;	;reaxys	7819652
chebi:79145				oscr#23		C20H36O6	InChI=1S/C20H36O6/c1-16-17(21)15-18(22)20(26-16)25-14-12-10-8-6-4-2-3-5-7-9-11-13-19(23)24/h11,13,16-18,20-22H,2-10,12,14-15H2,1H3,(H,23,24)/b13-11+/t16-,17+,18+,20+/m0/s1	372.49620	14-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-tetradecenoic acid	DIYWZICECWKTIT-XKCSVMQCSA-N	C[C@@H]1O[C@@H](OCCCCCCCCCCC\\C=C\\C(O)=O)[C@H](O)C[C@H]1O	(2E)-14-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]tetradec-2-enoic acid		chebi:79020		smid	oscr%2323;	;cas	1355682-20-0;	;pmid	22239548;	;formula	C20H36O6;	;reaxys	22233434
chebi:93980				2-[[2-(3-nitrophenyl)-2-oxoethyl]thio]-3-pyridinecarboxylic acid		318.306	NLLVFBUITXSIQT-UHFFFAOYSA-N	InChI=1S/C14H10N2O5S/c17-12(9-3-1-4-10(7-9)16(20)21)8-22-13-11(14(18)19)5-2-6-15-13/h1-7H,8H2,(H,18,19)	C14H10N2O5S	C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CSC2=C(C=CC=N2)C(=O)O		chebi:76224		lincs	LSM-4565;	;formula	C14H10N2O5S
chebi:130891				1-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C29H40N4O6	540.652	LBSHWJURJCXAHO-JVAFGIKQSA-N	InChI=1S/C29H40N4O6/c1-18(2)30-29(36)31-23-7-9-24-22(11-23)12-28(35)33(20(4)16-34)13-19(3)27(39-24)15-32(5)14-21-6-8-25-26(10-21)38-17-37-25/h6-11,18-20,27,34H,12-17H2,1-5H3,(H2,30,31,36)/t19-,20+,27+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO				lincs	LSM-42440;	;formula	C29H40N4O6
chebi:103633				N-[(3R,9S,10S)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		InChI=1S/C36H45N3O6/c1-25-22-39(26(2)24-40)36(43)31-21-30(37-34(41)28-14-7-5-8-15-28)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-38(4)35(42)29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,40H,11-13,20,22-24H2,1-4H3,(H,37,41)/t25-,26+,27+,33+/m0/s1	C36H45N3O6	615.760	ZQNJSJYLLBSSCW-ZJXZHUIYSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4		chebi:24995		lincs	LSM-14977;	;formula	C36H45N3O6
chebi:74332				Leu-Asp		CC(C)C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O	L-Leu-L-Asp	LD	leucylaspartic acid	C10H18N2O5	L-leucyl-L-aspartic acid	Leucyl-Aspartate	246.26030		chebi:46761		hmdb	HMDB28925;	;reaxys	1728618;	;formula	C10H18N2O5
chebi:103899				N-[(3-bromophenyl)methyl]-1-pentanamine		CCCCCNCC1=CC(=CC=C1)Br	256.182	JBXQBLGZXVYITJ-UHFFFAOYSA-N	InChI=1S/C12H18BrN/c1-2-3-4-8-14-10-11-6-5-7-12(13)9-11/h5-7,9,14H,2-4,8,10H2,1H3	C12H18BrN				lincs	LSM-15252;	;formula	C12H18BrN
chebi:131185				pinacol		2,3-Dimethyl-2,3-butanediol	118.174	C6H14O2	InChI=1S/C6H14O2/c1-5(2,7)6(3,4)8/h7-8H,1-4H3	1,1,2,2-Tetramethylethylene glycol	2,3-dimethylbutane-2,3-diol	Tetramethylethylene glycol	OC(C(O)(C)C)(C)C	2,3-Dihydroxy-2,3-dimethylbutane	2,3-Dimethyl-2,3-dihydroxybutane	IVDFJHOHABJVEH-UHFFFAOYSA-N				beilstein	1340501;	;cas	76-09-5;	;reaxys	1340501;	;formula	C6H14O2
chebi:94046				4-[2-[[1-(phenylmethyl)-2-benzimidazolyl]thio]ethyl]morpholine		JCWVAAMSJLXBQF-UHFFFAOYSA-N	C1COCCN1CCSC2=NC3=CC=CC=C3N2CC4=CC=CC=C4	C20H23N3OS	353.483	InChI=1S/C20H23N3OS/c1-2-6-17(7-3-1)16-23-19-9-5-4-8-18(19)21-20(23)25-15-12-22-10-13-24-14-11-22/h1-9H,10-16H2				lincs	LSM-4645;	;formula	C20H23N3OS
chebi:111659				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C30H48N4O5/c1-22-18-34(23(2)21-35)30(37)26-17-25(31-29(36)11-12-33-13-15-38-16-14-33)9-10-27(26)39-28(22)20-32(3)19-24-7-5-4-6-8-24/h9-10,17,22-24,28,35H,4-8,11-16,18-21H2,1-3H3,(H,31,36)/t22-,23+,28+/m0/s1	ICTRKSOOJQUIHO-SXDGJLEOSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	544.727	C30H48N4O5				lincs	LSM-23073;	;formula	C30H48N4O5
chebi:3927				Crotonoside		MIKUYHXYGGJMLM-UUOKFMHZSA-N	Crotonoside	InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1	Nc1nc(=O)[nH]c2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	C10H13N5O5	283.241	Isoguanosine		chebi:26394		cas	1818-71-9;	;kegg	C08432;	;knapsack	C00001496;	;formula	C10H13N5O5
chebi:83713				(S)-hexaconazole		CCCC[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl	InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3/t14-/m1/s1	STMIIPIFODONDC-CQSZACIVSA-N	C14H17Cl2N3O	314.21000	(2S)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol		chebi:83711		pmid	19142910	22309697	23335346	22730115	24206830	22278909	24027055	15825196;	;formula	C14H17Cl2N3O
chebi:105053				N-[(5-imino-3-methyl-1-phenyl-4-pyrazolylidene)amino]-3-(4-morpholinylsulfonyl)aniline		XMQQIXLHJYDQPI-UHFFFAOYSA-N	C20H22N6O3S	InChI=1S/C20H22N6O3S/c1-15-19(20(21)26(24-15)17-7-3-2-4-8-17)23-22-16-6-5-9-18(14-16)30(27,28)25-10-12-29-13-11-25/h2-9,14,21-22H,10-13H2,1H3	CC1=NN(C(=N)C1=NNC2=CC(=CC=C2)S(=O)(=O)N3CCOCC3)C4=CC=CC=C4	426.494		chebi:35358		lincs	LSM-16416;	;formula	C20H22N6O3S
chebi:101321				(2R,3R,4R)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		BPKNALSRVQDTLI-YESZJQIVSA-N	C1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2C#N)C(=O)C3=CC=CC=C3F)CO	C18H15FN2O2	InChI=1S/C18H15FN2O2/c19-14-9-5-4-8-13(14)18(23)21-15(10-20)17(16(21)11-22)12-6-2-1-3-7-12/h1-9,15-17,22H,11H2/t15-,16-,17+/m0/s1	310.323				lincs	LSM-12687;	;formula	C18H15FN2O2
chebi:108879				N-[[(2S,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		JDKUWABUTZZKAJ-OSWQYVSFSA-N	C26H37N3O6S	519.656	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO	InChI=1S/C26H37N3O6S/c1-18-15-29(19(2)17-30)26(31)14-20-13-21(27(3)4)7-12-24(20)35-25(18)16-28(5)36(32,33)23-10-8-22(34-6)9-11-23/h7-13,18-19,25,30H,14-17H2,1-6H3/t18-,19+,25+/m0/s1		chebi:35358		lincs	LSM-20278;	;formula	C26H37N3O6S
chebi:42085				(7R,8S)-7,8-diaminononanoic acid		(7R,8S)-7,8-diaminopelargonic acid	7,8-DAP	188.26738	InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/t7-,8+/m0/s1	7,8-DIAMINO-NONANOIC ACID	DAP	DAPA	(7R,8S)-7,8-diaminononanoic acid	KCEGBPIYGIWCDH-JGVFFNPUSA-N	C[C@H](N)[C@H](N)CCCCCC(O)=O	7,8-diaminopelargonic acid	C9H20N2O2	7,8-DAPA		chebi:2247		beilstein	6843830;	;drugbank	DB01715;	;pdbechem	DNN;	;pmid	10452893	4892372	19345718	1092682	15937974;	;formula	C9H20N2O2
chebi:60902				orphenadrine hydrochloride		305.84200	2-dimethylaminoethyl 2-methylbenzhydryl ether hydrochloride	InChI=1S/C18H23NO.ClH/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;/h4-12,18H,13-14H2,1-3H3;1H	C18H24ClNO	N,N-dimethyl-2-(o-methyl-alpha-phenylbenzyloxy)ethylamine hydrochloride	[Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccccc1C	N,N-dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanamine hydrochloride	UQZKYYIKWZOKKD-UHFFFAOYSA-N	mefenamin hydrochloride	Disipal	N,N-dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanaminium chloride				cas	341-69-5;	;drugbank	DB01173;	;kegg	D02599;	;reaxys	3745818;	;formula	C18H24ClNO
chebi:110703				N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide		InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-11-10-21(28-25(32)19-6-8-20(27)9-7-19)12-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17+,24+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	485.549	C26H32FN3O5	SPZGDJFWGCVUSP-KCYKTTMJSA-N		chebi:24995		lincs	LSM-22148;	;formula	C26H32FN3O5
chebi:58132				3-chloro-L-alanine zwitterion		InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1	[NH3+][C@@H](CCl)C([O-])=O	C3H6ClNO2	(2R)-2-azaniumyl-3-chloropropanoate	(2R)-2-ammonio-3-chloropropanoate	ASBJGPTTYPEMLP-REOHCLBHSA-N	123.53800				formula	C3H6ClNO2
chebi:62301				N-acetyl-beta-neuraminol		[H][C@]1(O[C@](O)(CO)C[C@H](O)[C@H]1NC(C)=O)[C@H](O)[C@H](O)CO	InChI=1S/C11H21NO8/c1-5(15)12-8-6(16)2-11(19,4-14)20-10(8)9(18)7(17)3-13/h6-10,13-14,16-19H,2-4H2,1H3,(H,12,15)/t6-,7+,8+,9+,10+,11-/m0/s1	SCTQKFZGKNWDGS-KEWAQLPFSA-N	295.28630	5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranose	C11H21NO8		chebi:62291		reaxys	6780968;	;formula	C11H21NO8
chebi:100341				(2R,3R,3aS,9bS)-1-[(2-fluorophenyl)-oxomethyl]-3-(hydroxymethyl)-6-oxo-N-propyl-7-(3-pyridinyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C27H27FN4O4	CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CN=CC=C4)[C@H]2N1C(=O)C5=CC=CC=C5F)CO	LVLNEDZJLRSBBP-MYSJAJEPSA-N	490.527	InChI=1S/C27H27FN4O4/c1-2-11-30-25(34)24-20(15-33)19-14-31-22(10-9-17(26(31)35)16-6-5-12-29-13-16)23(19)32(24)27(36)18-7-3-4-8-21(18)28/h3-10,12-13,19-20,23-24,33H,2,11,14-15H2,1H3,(H,30,34)/t19-,20-,23+,24-/m1/s1				lincs	LSM-11716;	;formula	C27H27FN4O4
chebi:30887		chebi:24886	chebi:5998		isocitric acid		InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)	C6H8O7	OC(C(CC(O)=O)C(O)=O)C(O)=O	192.12352	1-hydroxypropane-1,2,3-tricarboxylic acid	1-Hydroxytricarballylic acid	1-Hydroxypropane-1,2,3-tricarboxylic acid	3-carboxy-2,3-dideoxypentaric acid	ODBLHEXUDAPZAU-UHFFFAOYSA-N	Isocitric acid		chebi:27093		wikipedia	Isocitric_acid;	;kegg	C00311;	;formula	C6H8O7;	;cas	320-77-4;	;metacyc	Isocitrate;	;ecmdb	ECMDB04088;	;reaxys	1727945;	;beilstein	1727945;	;hmdb	HMDB00193;	;knapsack	C00001188;	;drugbank	DB01727;	;ymdb	YMDB00026;	;pmid	24702026	23989918	17439666
chebi:131128				2-[(3R,6aR,8S,10aR)-1-[(4-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		C30H31FN2O5	InChI=1S/C30H31FN2O5/c31-23-10-6-22(7-11-23)30(36)33-17-25(34)18-37-19-28-27(33)15-14-26(38-28)16-29(35)32-24-12-8-21(9-13-24)20-4-2-1-3-5-20/h1-13,25-28,34H,14-19H2,(H,32,35)/t25-,26+,27-,28+/m1/s1	518.577	JNKWEQJKKHEMOT-GCFVYEKYSA-N	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC=C(C=C3)F)O)O[C@@H]1CC(=O)NC4=CC=C(C=C4)C5=CC=CC=C5				lincs	LSM-42676;	;formula	C30H31FN2O5
chebi:38588				cadusafos		O-Ethyl-S,S-di-sec-butylphosphorodithioate	270.39418	O-ethyl S,S-bis(butan-2-yl) phosphorodithioate	Ebufos	O-ethyl S,S-bis(1-methylpropyl) dithiophosphate	CCOP(=O)(SC(C)CC)SC(C)CC	S,S-Di-sec-butyl O-ethyl phosphorodithioate	C10H23O2PS2	KXRPCFINVWWFHQ-UHFFFAOYSA-N	Phosphorodithioic acid, O-ethyl-, S,S-bis(1-methylpropyl)ester	InChI=1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3				cas	95465-99-9;	;kegg	C18395;	;formula	C10H23O2PS2
chebi:81976				TCA-sodium		Trichloroacetic acid sodium	[Na+].[O-]C(=O)C(Cl)(Cl)Cl	SAQSTQBVENFSKT-UHFFFAOYSA-M	185.36900	C2Cl3NaO2	InChI=1S/C2HCl3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1				cas	650-51-1;	;kegg	C18808;	;formula	C2Cl3NaO2
chebi:96725				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		AIDUMHXRFRBIIP-DNVFCKCGSA-N	459.583	InChI=1S/C24H37N5O4/c1-18-12-29(19(2)16-30)24(31)10-7-11-28-14-21(25-26-28)17-33-23(18)15-27(3)13-20-8-5-6-9-22(20)32-4/h5-6,8-9,14,18-19,23,30H,7,10-13,15-17H2,1-4H3/t18-,19-,23-/m1/s1	C24H37N5O4	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3OC)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-8104;	;formula	C24H37N5O4
chebi:77817				ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate		C17H23NO2	WDEFBBTXULIOBB-UHFFFAOYSA-N	273.37000	InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3	ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate	CCOC(=O)C1(CCC=CC1N(C)C)c1ccccc1		chebi:46668	chebi:23990		cas	17243-69-5;	;formula	C17H23NO2
chebi:93674				1-(2-naphthalenyl)-2-propen-1-one		InChI=1S/C13H10O/c1-2-13(14)12-8-7-10-5-3-4-6-11(10)9-12/h2-9H,1H2	C13H10O	FOTCGZPFSUWZBN-UHFFFAOYSA-N	C=CC(=O)C1=CC2=CC=CC=C2C=C1	182.218				lincs	LSM-4150;	;formula	C13H10O
chebi:66685				matsudone A		InChI=1S/C26H26O12/c1-26(2)6-5-11-15(38-26)8-14(30)17-19(32)24(37-25-21(34)20(33)18(31)16(9-27)35-25)22(36-23(11)17)10-3-4-12(28)13(29)7-10/h3-8,16,18,20-21,25,27-31,33-34H,9H2,1-2H3/t16-,18-,20+,21-,25+/m1/s1	2-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[2,3-f]chromen-3-yl beta-D-glucopyranoside	CC1(C)Oc2cc(O)c3c(oc(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3=O)c2C=C1	7,8-(2'',2''-dimethylpyrano)-5,3',4'-trihydroxyflavone-3-O-beta-D-glucopyranoside	IVILUDSFUSZAPC-HWZJXXSZSA-N	C26H26O12	530.47740		chebi:74632	chebi:22798		reaxys	18597782;	;formula	C26H26O12;	;pmid	18794770
chebi:109471				2-(2-cyclohexylidenehydrazinyl)benzoic acid		C13H16N2O2	232.279	WPTNECWJEHGCKG-UHFFFAOYSA-N	C1CCC(=NNC2=CC=CC=C2C(=O)O)CC1	InChI=1S/C13H16N2O2/c16-13(17)11-8-4-5-9-12(11)15-14-10-6-2-1-3-7-10/h4-5,8-9,15H,1-3,6-7H2,(H,16,17)		chebi:22723		lincs	LSM-20868;	;formula	C13H16N2O2
chebi:3092				bicuculline		367.35210	Bicuculline	IYGYMKDQCDOMRE-ZWKOTPCHSA-N	(6R)-6-[(5S)-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]furo[3,4-e][1,3]benzodioxol-8(6H)-one	Bicucullin	Bicculine	C20H17NO6	[H][C@]1(OC(=O)c2c3OCOc3ccc12)[C@@]1([H])N(C)CCc2cc3OCOc3cc12	InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1	d-Bicuculline				cas	485-49-4;	;beilstein	98786;	;kegg	C09364;	;knapsack	C00001820;	;formula	C20H17NO6
chebi:66560				lespeflorin A3		SAZBMMMZQLNWMN-MHZLTWQESA-N	C30H34O4	InChI=1S/C30H34O4/c1-18(2)7-9-22-16-24-25(31)17-27(33-29(24)23(28(22)32)11-8-19(3)4)20-10-12-26-21(15-20)13-14-30(5,6)34-26/h7-8,10,12-16,27,32H,9,11,17H2,1-6H3/t27-/m0/s1	CC(C)=CCc1cc2C(=O)C[C@H](Oc2c(CC=C(C)C)c1O)c1ccc2OC(C)(C)C=Cc2c1	458.58860	(2S)-7-hydroxy-2',2'-dimethyl-6,8-bis(3-methylbut-2-en-1-yl)-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one		chebi:38748		reaxys	19089533;	;formula	C30H34O4;	;pmid	19132934
chebi:35386				D-idarate(1-)		hydrogen D-idarate	C6H9O8		chebi:35384		formula	C6H9O8
chebi:8478				propanoyl phosphate		propanoyl dihydrogen phosphate	InChI=1S/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)	Propanoyl phosphate	FMNMEQSRDWIBFO-UHFFFAOYSA-N	CCC(=O)OP(O)(O)=O	C3H7O5P	Propionyl phosphate	154.05844		chebi:16826		beilstein	1772821;	;kegg	C02876;	;formula	C3H7O5P
chebi:74393				Gly-Met zwitterion		206.26300	PFMUCCYYAAFKTH-YFKPBYRVSA-N	glycylmethionine zwitterion	(2S)-2-[(azaniumylacetyl)amino]-4-(methylsulfanyl)butanoate	Gly-L-Met zwitterion	glycyl-L-methionine zwitterion	C7H14N2O3S	CSCC[C@H](NC(=O)C[NH3+])C([O-])=O	InChI=1S/C7H14N2O3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1	GM zwitterion	glycyl-L-methionine		chebi:60466		metacyc	CPD-13393;	;formula	C7H14N2O3S
chebi:129465				[(2R,3R)-1-(benzenesulfonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-cyclopropylmethanone		OGQPWMUFYHQCAG-VQTJNVASSA-N	C1CC1C(=O)N2CC3(C2)[C@@H]([C@@H](N3S(=O)(=O)C4=CC=CC=C4)CO)C5=CC=CC=C5	412.504	InChI=1S/C22H24N2O4S/c25-13-19-20(16-7-3-1-4-8-16)22(14-23(15-22)21(26)17-11-12-17)24(19)29(27,28)18-9-5-2-6-10-18/h1-10,17,19-20,25H,11-15H2/t19-,20+/m0/s1	C22H24N2O4S				lincs	LSM-41016;	;formula	C22H24N2O4S
chebi:49770				methyl red		p-(Dimethylamino)azobenzene-o-carboxylic acid	InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+	2-((4-Dimethylamino)phenylazo)benzoic acid	2-[(p-Dimethylamino)phenyl]azobenzoic acid	2-Carboxy-4'-(dimethylamino)azobenzene	4'-(Dimethylamino)azobenzene-2-carboxylic acid	2-{[4-(dimethylamino)phenyl]diazenyl}benzoic acid	o-Methyl red	o-((p-(Dimethylamino)phenyl)azo)benzoic acid	C.I. Acid Red 2	4-Dimethylamino-2'-carboxylazobenzene	CN(C)c1ccc(cc1)\\N=N\\c1ccccc1C(O)=O	CEQFOVLGLXCDCX-WUKNDPDISA-N	269.29850	4'-Dimethylaminoazobenzene-2-carboxylic acid	C15H15N3O2		chebi:25384		wikipedia	Methyl_red;	;pdbechem	MRE;	;kegg	C19459;	;formula	C15H15N3O2;	;cas	493-52-7;	;metacyc	CPD0-1147;	;reaxys	750102;	;pmid	21929853
chebi:126019				[(1S,2aS,8bS)-2-methyl-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol		CN1[C@@H]2CNC3=CC=CC=C3[C@@H]2[C@H]1CO	204.269	C12H16N2O	MIKIZKWFQLOEBP-UTUOFQBUSA-N	InChI=1S/C12H16N2O/c1-14-10-6-13-9-5-3-2-4-8(9)12(10)11(14)7-15/h2-5,10-13,15H,6-7H2,1H3/t10-,11-,12+/m1/s1				lincs	LSM-37586;	;formula	C12H16N2O
chebi:74752				thiophosphate(2-)		112.04500	phosphorothionate	OP([O-])([O-])=S	thiophosphate	HO3PS	phosphorothiolate	InChI=1S/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5)/p-2	hydrogen phosphorothioate	RYYWUUFWQRZTIU-UHFFFAOYSA-L				metacyc	CPD-3734;	;formula	HO3PS
chebi:94442				[3-carboxy-2-(1-oxohexadecoxy)propyl]-trimethylammonium		InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/p+1	XOMRRQXKHMYMOC-UHFFFAOYSA-O	C23H46NO4	400.617	CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C		chebi:35287		lincs	LSM-5151;	;formula	C23H46NO4
chebi:79750				4-hydroxy-2',3,5,5'-tetrachlorobiphenyl		Oc1c(Cl)cc(cc1Cl)-c1cc(Cl)ccc1Cl	2',3,5,5'-Tetrachloro-4-biphenylol	2',3,5,5'-tetrachlorobiphenyl-4-ol	XKKCINSXSUTMIS-UHFFFAOYSA-N	InChI=1S/C12H6Cl4O/c13-7-1-2-9(14)8(5-7)6-3-10(15)12(17)11(16)4-6/h1-5,17H	307.98700	C12H6Cl4O		chebi:23697		cas	245084-57-5;	;kegg	C15248;	;reaxys	8325434;	;formula	C12H6Cl4O
chebi:45113				2-isobutyl-3-methoxypyrazine		2-methoxy-3-(2-methylpropyl)pyrazine	166.22034	C9H14N2O	2-ISOBUTYL-3-METHOXYPYRAZINE				pdbechem	PRZ;	;formula	C9H14N2O
chebi:79897				3beta-Chloro-5-androsten-17beta-ol		HYYXUOULPYGCRM-LOVVWNRFSA-N	InChI=1S/C19H29ClO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](Cl)CC[C@]34C)[C@@H]1CC[C@@H]2O	C19H29ClO	308.88600				kegg	C15396;	;formula	C19H29ClO
chebi:61116				4-chlorocinnamic acid		GXLIFJYFGMHYDY-ZZXKWVIFSA-N	InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+	C9H7ClO2	(E)-p-Chlorocinnamic acid	OC(=O)\\C=C\\c1ccc(Cl)cc1	182.60400	(2E)-3-(4-chlorophenyl)prop-2-enoic acid	trans-p-Chlorocinnamic acid	(2E)-3-(4-chlorophenyl)acrylic acid				cas	940-62-5;	;reaxys	2044025;	;formula	C9H7ClO2
chebi:97155				(3S)-2-[(S)-tert-butylsulfinyl]-N-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-4-[3-(5-pyrimidinyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		YBJDMCPYPJWKRF-JNGYJVBXSA-N	C31H32FN5O3S	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CN=CN=C4)C(=O)NCC5=CC=CC=C5F	InChI=1S/C31H32FN5O3S/c1-31(2,3)41(40)37-18-23-14-26(30(39)35-17-22-7-4-5-10-25(22)32)36-29(28(23)27(37)11-12-38)21-9-6-8-20(13-21)24-15-33-19-34-16-24/h4-10,13-16,19,27,38H,11-12,17-18H2,1-3H3,(H,35,39)/t27-,41-/m0/s1	573.683				lincs	LSM-8534;	;formula	C31H32FN5O3S
chebi:77241				1-arachidoyl-2-arachidonoyl-sn-glycero-3-phosphate		InChI=1S/C43H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,41H,3-11,13,15-17,19,21-23,25,27-29,31,33-40H2,1-2H3,(H2,46,47,48)/b14-12-,20-18-,26-24-,32-30-/t41-/m1/s1	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	BUASSZKGBZNMSS-GCHPDOOSSA-N	PA(20:0/20:4(5Z,8Z,11Z,14Z))	1-eicosanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphate	753.04040	1-icosanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphate	C43H77O8P	(2R)-1-(icosanoyloxy)-3-(phosphonooxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	1-eicosanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycero-3-phosphate		chebi:75112		formula	C43H77O8P;	;lipid_maps_instance	LMGP10010861
chebi:98307				LSM-9686		COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)F)[C@@H]1N2CC5=CN=CC=C5)CO	C25H24FN3O4	449.475	InChI=1S/C25H24FN3O4/c1-33-25(32)22-19(14-30)21-13-29-20(23(22)28(21)12-15-3-2-10-27-11-15)9-8-18(24(29)31)16-4-6-17(26)7-5-16/h2-11,19,21-23,30H,12-14H2,1H3/t19-,21-,22+,23+/m1/s1	VJGVMCSFSOLAAN-LGKPFJOYSA-N				lincs	LSM-9686;	;formula	C25H24FN3O4
chebi:17678		chebi:843	chebi:11401	chebi:19268		2'-hydroxyformononetin		7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-chromen-4-one	COc1ccc(c(O)c1)-c1coc2cc(O)ccc2c1=O	C16H12O5	2'-Hydroxyformononetin	284.26350	Xenognosin B	2'-Hydroformononetin	XKHHKXCBFHUOHM-UHFFFAOYSA-N	InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3		chebi:38756	chebi:55465		cas	1890-99-9;	;kegg	C02920;	;hmdb	HMDB31720;	;formula	C16H12O5;	;lipid_maps_instance	LMPK12050081;	;agr	IND93034681;	;reaxys	1292487;	;metacyc	2-HYDROXYFORMONONETIN;	;knapsack	C00000257;	;pmid	9525107	1912490	1915347	2306102	9790908
chebi:84075				[3)-beta-D-ManpNAcA-(1->3)-alpha-L-FucpNAc-(1->3)-alpha-D-FucpNAc-(1->]n		(C24H37N3O14)n	0.0	[3)-beta-D-ManNAcA-(1->3)-alpha-L-FucNAc-(1->3)-alpha-D-FucNAc-(1->]n				pmid	25245803;	;formula	(C24H37N3O14)n
chebi:100322				2-fluoro-N-[(2R,3R)-4-[[(2R)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methylbenzamide		C24H33FN2O5S	InChI=1S/C24H33FN2O5S/c1-17-10-12-20(13-11-17)33(30,31)27(19(3)16-28)14-18(2)23(32-5)15-26(4)24(29)21-8-6-7-9-22(21)25/h6-13,18-19,23,28H,14-16H2,1-5H3/t18-,19-,23+/m1/s1	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@@H](C)[C@H](CN(C)C(=O)C2=CC=CC=C2F)OC)[C@H](C)CO	480.595	NDGBDPWBOPYDPZ-PWHSHALESA-N		chebi:35358		lincs	LSM-11697;	;formula	C24H33FN2O5S
chebi:55438				Ile(5)-angiotensin II (1-7)		Angiotensin II (1-7) heptapeptide	InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1	8-Des-phe-angiotensin II	Angiotensin I (1-7)	C41H62N12O11	PVHLMTREZMEJCG-GDTLVBQBSA-N	Angiotensin (1-7)	Angiotensin II (1-7)	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=O	L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-proline	899.00480		chebi:48433		cas	51833-78-4	39386-80-6;	;beilstein	8753045;	;kegg	C15850;	;formula	C41H62N12O11
chebi:79696				5-Nitro-2-furancarboxaldehyde (2-hydroxyethyl)hydrazone		C7H9N3O4	199.16410	InChI=1S/C7H9N3O4/c11-4-3-8-9-5-6-1-2-7(14-6)10(12)13/h1-2,5,8,11H,3-4H2/b9-5+	OCCN\\N=C\\c1ccc(o1)[N+]([O-])=O	JILHVDOZTJSMFJ-WEVVVXLNSA-N				kegg	C15178;	;formula	C7H9N3O4
chebi:66501				zarzissine		135.12670	Nc1nc2cnncc2[nH]1	1H-imidazo[4,5-d]pyridazin-2-amine	C5H5N5	InChI=1S/C5H5N5/c6-5-9-3-1-7-8-2-4(3)10-5/h1-2H,(H3,6,9,10)	BUYBPEINWQQOFV-UHFFFAOYSA-N				cas	160568-14-9;	;pmid	23672042	7807130	14970879;	;formula	C5H5N5;	;reaxys	8830350
chebi:68375				(-)-(2S)-5,2'-dihydroxy-6'',6''-dimethylchromeno-(7,8:2'',3'')-3'-prenylflavanone		CC(C)=CCc1cccc([C@@H]2CC(=O)c3c(O)cc4OC(C)(C)C=Cc4c3O2)c1O	VPMGXHDHUFGBBL-FQEVSTJZSA-N	InChI=1S/C25H26O5/c1-14(2)8-9-15-6-5-7-16(23(15)28)20-12-18(26)22-19(27)13-21-17(24(22)29-20)10-11-25(3,4)30-21/h5-8,10-11,13,20,27-28H,9,12H2,1-4H3/t20-/m0/s1	(2S)-5-hydroxy-2-[2-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8,8-dimethyl-2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one	C25H26O5	406.47090		chebi:38749		reaxys	21306688;	;formula	C25H26O5;	;pmid	21226489
chebi:36626				1,7-naphthyridine		130.14672	1,7-naphthyridine	C8H6N2	InChI=1S/C8H6N2/c1-2-7-3-5-9-6-8(7)10-4-1/h1-6H	1,7-pyridopyridine	MXBVNILGVJVVMH-UHFFFAOYSA-N	1,7-diazanaphthalene	c1cnc2cnccc2c1		chebi:36624		cas	253-69-0;	;beilstein	109360;	;formula	C8H6N2
chebi:45304		chebi:8861	chebi:45300		rifapentine		Rifapentine	InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1	877.03082	3-(((4-Cyclopentyl-1-piperazinyl)imino)methyl)rifamycin	C47H64N4O12	Priftin (TN)	CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\\C=N\\N1CCN(CC1)C1CCCC1)c(O)c4c3C2=O	Cyclopentylrifampicin	WDZCUPBHRAEYDL-GZAUEHORSA-N	(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-{(E)-[(4-cyclopentylpiperazin-1-yl)imino]methyl}-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1(4,7).0(5,28)]triaconta-1(28),1(29),2,4,9,19,21,25,27-nonaen-13-yl acetate		chebi:26580		wikipedia	Rifapentine;	;drugbank	DB01201;	;kegg	C08059	D00879;	;formula	877.03082	C47H64N4O12;	;cas	61379-65-5
chebi:119396				LSM-30845		UOSMRAYIPQIEAB-IHMCZWCLSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO	C30H36N2O6S	552.684	InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-38-29(21)18-31(3)39(35,36)25-15-13-24(37-4)14-16-25/h5-16,21-22,29,33H,17-20H2,1-4H3/t21-,22-,29+/m0/s1		chebi:35358		lincs	LSM-30845;	;formula	C30H36N2O6S
chebi:62383				1D-myo-inositol 2-phosphate		INAPMGSXUVUWAF-QWBQGLJISA-N	260.13580	Inositol 2-monophosphate	myo-Inositol 2-monophosphate	1D-myo-inositol 2-(dihydrogen phosphate)	myo-inositol 2-phosphate	Inositol 2-phosphate	C6H13O9P	InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4+,5-,6+	O[C@H]1[C@H](O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O		chebi:25446		cas	7336-80-3;	;reaxys	2467378;	;pmid	2450138	8799493	9008842	15941305;	;formula	C6H13O9P;	;metacyc	CPD-6746
chebi:74463				lysophosphatidylinositol 16:0(1-)		lysophosphatidylinositol(16:0)	hexadecanoyl-glycero-3-phospho-(1D-myo-inositol)	571.2883139999999	LPI 16:0	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](CO[*])O[*])[C@H](O)[C@@H]1O	C25H48O12P	Lyso-PI(16:0)	LPI(16:0)		chebi:68498		formula	C25H48O12P
chebi:28183		chebi:24045	chebi:5079		fustin 3-O-beta-D-galactoside		(2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl beta-D-galactopyranoside	InChI=1S/C21H22O11/c22-7-14-16(27)17(28)18(29)21(31-14)32-20-15(26)10-3-2-9(23)6-13(10)30-19(20)8-1-4-11(24)12(25)5-8/h1-6,14,16-25,27-29H,7H2/t14-,16+,17+,18-,19-,20-,21+/m1/s1	QSWUCBJNTODEKO-PKOGLCCJSA-N	450.39278	C21H22O11	[H][C@@]1(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)c2ccc(O)cc2O[C@]1([H])c1ccc(O)c(O)c1		chebi:48024	chebi:72730	chebi:38739	chebi:28034		kegg	C03502;	;formula	C21H22O11
chebi:69789				chlorahololide B		InChI=1S/C39H40O14/c1-15-7-27(42)51-14-37(47)22-8-19(22)34(3)23(37)10-18-17(13-50-26(41)6-5-25(40)49-12-15)32(44)52-38(18)24(34)11-36(46)21-9-20(21)35(4)30(36)29(38)28-16(2)31(43)53-39(28,48)33(35)45/h7,19-24,46-48H,5-6,8-14H2,1-4H3/b15-7+/t19-,20-,21+,22+,23?,24+,34+,35+,36+,37+,38+,39+/m1/s1	732.72650	[H][C@]12C[C@@]1([H])[C@@]1(C)C3CC4=C(COC(=O)CCC(=O)OC\\C(C)=C\\C(=O)OC[C@]23O)C(=O)O[C@@]42C3=C4[C@](O)(C[C@@]12[H])[C@@]1([H])C[C@@]1([H])[C@]4(C)C(=O)[C@@]1(O)OC(=O)C(C)=C31	C39H40O14	(1S,2S,4S,5S,7R,8S,10S,16R,28E,33S,34S,36S,37R)-4,10,33-Trihydroxy-1,8,13,28-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1[4,8].0[2,16].0[5,7].0[10,14].0[15,40].0[16,39].0[33,37].0[34,36]]tet raconta-13,15(40),19(39),28-tetraene-9,12,18,22,25,30-hexone	KSKYQRVGRNHBRL-ZXLWUQOCSA-N				pmid	21650224;	;formula	C39H40O14
chebi:117761				N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		595.793	C30H49N3O7S	BJJOMMAJAORXGV-KKQCDPINSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h14-15,17,21-24,28,31,34H,6-13,16,18-20H2,1-5H3/t21-,22-,23-,28+/m0/s1		chebi:24995		lincs	LSM-29210;	;formula	C30H49N3O7S
chebi:32635				paracetamol sulfate		N-acetyl-4-aminophenol sulfate	N-(4-(sulfooxy)phenyl)acetamide	CC(=O)Nc1ccc(OS(O)(=O)=O)cc1	4-acetaminophen sulfate	acetaminophen sulfate ester	4-acetamidophenyl hydrogen sulfate	InChI=1S/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)	231.22680	acetaminophen sulfate	C8H9NO5S	IGTYILLPRJOVFY-UHFFFAOYSA-N		chebi:37919	chebi:22160		cas	10066-90-7;	;beilstein	6457132;	;pmid	24401842	12831506;	;formula	C8H9NO5S;	;reaxys	3331457
chebi:132754				dynasore		322.315	InChI=1S/C18H14N2O4/c21-15-6-5-11(7-17(15)23)10-19-20-18(24)14-8-12-3-1-2-4-13(12)9-16(14)22/h1-10,21-23H,(H,20,24)/b19-10+	Dynamin Inhibitor I	C=1C2=C(C=CC1)C=C(C(=C2)C(N/N=C/C=3C=C(C(=CC3)O)O)=O)O	C18H14N2O4	SYNDQCRDGGCQRZ-VXLYETTFSA-N	N'-[(E)-(3,4-dihydroxyphenyl)methylene]-3-hydroxy-2-naphthohydrazide	3-Hydroxynaphthalene-2-carboxylic acid (3,4-dihydroxybenzylidene)hydrazide				pmid	25550455	26063501	18413242	25878109	25421092	24367704	26894834	25850711	25889964	23596510;	;formula	C18H14N2O4;	;reaxys	25249841	20640593
chebi:45267		chebi:8363		praziquantel		312.40614	FSVJFNAIGNNGKK-KRWDZBQOSA-N	(11bR)-2-(cyclohexylcarbonyl)-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one	C19H24N2O2	InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2/t17-/m0/s1	Praziquantel	[H]c1c([H])c([H])c2c(c1[H])C([H])([H])C([H])([H])N1C(=O)C([H])([H])N(C(=O)C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@@]21[H]	PRAZIQUANTEL		chebi:29347		cas	55268-74-1;	;pdbechem	PZQ;	;kegg	D00471	C07367;	;formula	C19H24N2O2
chebi:111676				N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C31H49N5O6/c1-22-19-36(23(2)21-37)30(39)18-24-17-26(32-29(38)11-12-35-13-15-41-16-14-35)9-10-27(24)42-28(22)20-34(3)31(40)33-25-7-5-4-6-8-25/h9-10,17,22-23,25,28,37H,4-8,11-16,18-21H2,1-3H3,(H,32,38)(H,33,40)/t22-,23+,28+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	VGGDTLLTAGJVNH-SXDGJLEOSA-N	C31H49N5O6	587.752				lincs	LSM-23090;	;formula	C31H49N5O6
chebi:121213				1-(3-methoxyphenyl)-3-[[3-(4-nitro-1-pyrazolyl)-1-oxopropyl]amino]thiourea		InChI=1S/C14H16N6O4S/c1-24-12-4-2-3-10(7-12)16-14(25)18-17-13(21)5-6-19-9-11(8-15-19)20(22)23/h2-4,7-9H,5-6H2,1H3,(H,17,21)(H2,16,18,25)	COC1=CC=CC(=C1)NC(=S)NNC(=O)CCN2C=C(C=N2)[N+](=O)[O-]	364.381	PGKLNIRBCLXTFX-UHFFFAOYSA-N	C14H16N6O4S		chebi:51683		lincs	LSM-32656;	;formula	C14H16N6O4S
chebi:34970				saxitoxin		[(3aS,4R,10aS)-10,10-dihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate	RPQXVSUAYFXFJA-HGRQIUPRSA-N	299.28650	InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1	NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]22NC(=N)N[C@@H]12	C10H17N7O4		chebi:23003		wikipedia	Saxitoxin;	;kegg	C13757;	;hmdb	HMDB29368;	;formula	C10H17N7O4;	;cas	35523-89-8;	;pmid	22628533	24184516	23966031	24460188;	;reaxys	47858
chebi:58529				P(1),P(3)-bis(5'-adenosyl) triphosphate(4-)		QCICUPZZLIQAPA-XPWFQUROSA-K	InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/p-3/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1	P(1),P(3)-bis(5'-adenosyl) triphosphate	C20H24N10O16P3	753.38320	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O				beilstein	9110836;	;formula	C20H24N10O16P3
chebi:78045				2-acetyl-sn-glycero-3-phosphocholine		PC(0:0/2:0)	ZHRISDYJXKPXAW-SNVBAGLBSA-N	C10H22NO7P	InChI=1S/C10H22NO7P/c1-9(13)18-10(7-12)8-17-19(14,15)16-6-5-11(2,3)4/h10,12H,5-8H2,1-4H3/t10-/m1/s1	(2R)-2-acetoxy-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate	299.25790	2-acetyl-sn-glycero-3-phosphocholine	LPC(0:0/2:0)	CC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C		chebi:16728		pmid	8119970;	;formula	C10H22NO7P;	;lipid_maps_instance	LMGP01050084
chebi:90333				(E)-3-(indol-2-yl)acrylic acid		(2E)-3-(1H-indol-2-yl)prop-2-enoic acid	InChI=1S/C11H9NO2/c13-11(14)6-5-9-7-8-3-1-2-4-10(8)12-9/h1-7,12H,(H,13,14)/b6-5+	trans-2-indoleacrylic acid	SXOUIMVOMIGLHO-AATRIKPKSA-N	2-indoleacrylic acid	2-indolylacrylic acid	C=1C=CC2=C(C1)C=C(N2)/C=C/C(=O)O	3-(2-indolyl)acrylic acid	indole-2-acrylic acid	indoleacrylic acid	C11H9NO2	187.195		chebi:79020		hmdb	HMDB00734;	;reaxys	4397595;	;formula	C11H9NO2
chebi:104786				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C29H43N3O7S	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC	MPJVZFHLUPPQBG-KJZXJLKKSA-N	InChI=1S/C29H43N3O7S/c1-20-18-32(21(2)19-33)29(34)26-16-23(31-40(35,36)25-12-10-24(37-5)11-13-25)9-14-27(26)39-22(3)8-6-7-15-38-28(20)17-30-4/h9-14,16,20-22,28,30-31,33H,6-8,15,17-19H2,1-5H3/t20-,21+,22-,28+/m0/s1	577.735		chebi:24995		lincs	LSM-16149;	;formula	C29H43N3O7S
chebi:85198				N-arachidonoylsphingosine		N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sphing-4-enine	JFUBEVZVSISOGF-DNLSVOTPSA-N	InChI=1S/C38H67NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,31,33,36-37,40-41H,3-10,12,14-16,19,21,23-25,27,29-30,32,34-35H2,1-2H3,(H,39,42)/b13-11-,18-17-,22-20-,28-26-,33-31+/t36-,37+/m0/s1	585.94350	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	(5Z,8Z,11Z,14Z)-N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]icosa-5,8,11,14-tetraenamide	N-arachidonoylsphing-4-enine	C38H67NO3		chebi:52639		reaxys	8180616;	;formula	C38H67NO3
chebi:98976				N-[(2S,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-3-methoxybenzenesulfonamide		344.428	FUQFZQORNFVFMN-NILFDRSVSA-N	InChI=1S/C15H24N2O5S/c1-21-12-3-2-4-13(9-12)23(19,20)17-14-6-5-11(7-8-16)22-15(14)10-18/h2-4,9,11,14-15,17-18H,5-8,10,16H2,1H3/t11-,14+,15+/m0/s1	C15H24N2O5S	COC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCN				lincs	LSM-10355;	;formula	C15H24N2O5S
chebi:107985				2-[[1-(4-methoxy-2-nitrophenyl)-2,5-dioxo-3-pyrrolidinyl]thio]benzoic acid		COC1=CC(=C(C=C1)N2C(=O)CC(C2=O)SC3=CC=CC=C3C(=O)O)[N+](=O)[O-]	402.380	VJYWONMCFNDWOF-UHFFFAOYSA-N	C18H14N2O7S	InChI=1S/C18H14N2O7S/c1-27-10-6-7-12(13(8-10)20(25)26)19-16(21)9-15(17(19)22)28-14-5-3-2-4-11(14)18(23)24/h2-8,15H,9H2,1H3,(H,23,24)				lincs	LSM-19362;	;formula	C18H14N2O7S
chebi:65289				phosphatidylcholine 28:5		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	phosphatidylcholine(28:5)	C36H62NO8P	PC 28:5	PC(28:5)	GPCho(28:5)		chebi:57643		formula	C36H62NO8P
chebi:109000				1-[amino-[(4,6-dimethyl-2-quinazolinyl)amino]methylidene]-3-cyclohexylurea		IJFNMWRASZLSEN-UHFFFAOYSA-N	CC1=CC2=C(C=C1)N=C(N=C2C)NC(=NC(=O)NC3CCCCC3)N	InChI=1S/C18H24N6O/c1-11-8-9-15-14(10-11)12(2)20-17(22-15)23-16(19)24-18(25)21-13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3,(H4,19,20,21,22,23,24,25)	340.423	C18H24N6O				lincs	LSM-20398;	;formula	C18H24N6O
chebi:89042				DG(20:2(11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)		Diacylglycerol(20:2w6/20:5w3)	Diacylglycerol	667.015	Diglyceride	DAG(20:2/20:5)	Diacylglycerol(40:7)	C43H70O5	DAG(40:7)	InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,24,26,30,32,41,44H,3-5,7,9-10,15-16,21-23,25,27-29,31,33-40H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,26-24-,32-30-/t41-/m0/s1	Diacylglycerol(20:2n6/20:5n3)	DAG(20:2w6/20:5w3)	DAG(20:2n6/20:5n3)	DG(40:7)	DG(20:2n6/20:5n3)	(2S)-1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate	Diacylglycerol(20:2/20:5)	DG(20:2/20:5)	DG(20:2w6/20:5w3)	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	1-Eicosadienoyl-2-eicosapentaenoyl-sn-glycerol	SGRGWEJJBSSTNQ-ORLHYVSVSA-N		chebi:18035		hmdb	HMDB07433;	;pmid	20671299;	;formula	C43H70O5
chebi:93688				eicosa-5,8,11-trienoic acid		UNSRRHDPHVZAHH-UHFFFAOYSA-N	InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)	306.484	CCCCCCCCC=CCC=CCC=CCCCC(=O)O	C20H34O2		chebi:15904		lincs	LSM-4168;	;formula	C20H34O2
chebi:129315				(2S)-2-[(4S,5S)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC=CC=C3)[C@@H](C)CO	InChI=1S/C27H37N3O4S/c1-21-17-30(22(2)20-31)35(32,33)27-14-13-23(12-9-15-28(3)4)16-25(27)34-26(21)19-29(5)18-24-10-7-6-8-11-24/h6-8,10-11,13-14,16,21-22,26,31H,15,17-20H2,1-5H3/t21-,22-,26+/m0/s1	499.667	C27H37N3O4S	JYSCHNUNWNBHFC-AOJNWGRGSA-N				lincs	LSM-40866;	;formula	C27H37N3O4S
chebi:18095		chebi:43172	chebi:49360	chebi:12864	chebi:43210	chebi:43227	chebi:10714	chebi:43318	chebi:27060		trans-4-hydroxy-L-proline		PMMYEEVYMWASQN-DMTCNVIQSA-N	Hyp	delta-hydroxyproline	131.12990	InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1	trans-L-Hydroxyproline	(2S,4R)-trans-4-hydroxyproline	(2S,4R)-4-hydroxy-2-pyrrolidinecarboxylic acid	trans-4-Hydroxy-L-proline	Hypro	O[C@H]1CN[C@@H](C1)C(O)=O	trans-Hydroxyproline	C5H9NO3	L-threo-4-hydroxyproline	trans-4-hydroxy-L-proline	Hydroxy-L-proline	(4R)-4-hydroxy-L-proline	Hydroxyproline	L-4-Hydroxyproline		chebi:20392		pdbechem	HYP;	;kegg	C01157;	;hmdb	HMDB00725;	;formula	C5H9NO3;	;cas	51-35-4;	;reaxys	81441;	;pmid	6625779	19286848	590925	15558350	6616407	16656634	616023	16662024	14104082	16096557	16665943	7283558	7248905	6783274	7446210	17021603	946341	1166829	14995121	899882	12148113	1117843;	;knapsack	C00001370;	;metacyc	4-HYDROXY-L-PROLINE
chebi:115857				1-(4-methoxyphenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		470.562	InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-22-12-19(8-11-21(22)24(30)29(3)14-23(16)33-5)28-25(31)27-18-6-9-20(32-4)10-7-18/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17-,23+/m1/s1	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C	C25H34N4O5	AVBHYNTVSDLUSA-QZMQVMSPSA-N		chebi:24995		lincs	LSM-27314;	;formula	C25H34N4O5
chebi:112223				1-(2-furanylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]thiourea		COC1=CC(=CC(=C1OC)OC)C=NNC(=S)NCC2=CC=CO2	InChI=1S/C16H19N3O4S/c1-20-13-7-11(8-14(21-2)15(13)22-3)9-18-19-16(24)17-10-12-5-4-6-23-12/h4-9H,10H2,1-3H3,(H2,17,19,24)	349.406	BBGXSCIKASXCPD-UHFFFAOYSA-N	C16H19N3O4S		chebi:51683		lincs	LSM-23635;	;formula	C16H19N3O4S
chebi:103216				LSM-14560		InChI=1S/C28H32FN3O4/c29-21-8-4-3-7-18(21)19-11-12-22-26-25(27(35)30-17-5-1-2-6-17)20(15-33)23(14-31(22)28(19)36)32(26)24(34)13-16-9-10-16/h3-4,7-8,11-12,16-17,20,23,25-26,33H,1-2,5-6,9-10,13-15H2,(H,30,35)/t20-,23-,25+,26+/m1/s1	493.571	C1CCC(C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CC=CC=C5F)[C@@H]2N3C(=O)CC6CC6)CO	C28H32FN3O4	ISISPWKPTDWXNP-HDDJIDQQSA-N				lincs	LSM-14560;	;formula	C28H32FN3O4
chebi:50155				triazane		H5N3	InChI=1S/H5N3/c1-3-2/h3H,1-2H2	NNN	47.05992	PYHOFAHZHOBVGV-UHFFFAOYSA-N	triazane				gmelin	24980;	;formula	H5N3
chebi:53526				tritiated thymidine		(3)HTdR	Thymidine-(H-3)	tritiated thymidines	(3H)Thymidine		chebi:19255		cas	50-88-4;	;formula	
chebi:117014				3-bromo-4-methyl-N-[(2-oxolanylmethylamino)-sulfanylidenemethyl]benzamide		CC1=C(C=C(C=C1)C(=O)NC(=S)NCC2CCCO2)Br	C14H17BrN2O2S	357.267	InChI=1S/C14H17BrN2O2S/c1-9-4-5-10(7-12(9)15)13(18)17-14(20)16-8-11-3-2-6-19-11/h4-5,7,11H,2-3,6,8H2,1H3,(H2,16,17,18,20)	GYFPNLKGCLBUDZ-UHFFFAOYSA-N				lincs	LSM-28462;	;formula	C14H17BrN2O2S
chebi:85928				(E)-3-tosylacrylonitrile		Bay-117082	Cc1ccc(cc1)S(=O)(=O)\\C=C\\C#N	C10H9NO2S	DOEWDSDBFRHVAP-KRXBUXKQSA-N	BAY-11-7821	(E)-3-(p-toluenesulfonyl)acrylonitrile	InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3/b8-2+	207.24900	BAY-11-7082	BAY-117821	(E)-3-(4-methylphenylsulfonyl)-2-propenenenitrile	beta-(cyanovinyl)-p-tolylsulfone	(3E)3-(p-toluenesulfonyl)acrylonitrile	(2E)-3-[(4-methylphenyl)sulfonyl]acrylonitrile		chebi:18379		cas	19542-67-7;	;pmid	15755516	20093358	23846545	25759022	18471963	25704036	22572606	23441730	12176906	19958360	23527154	23578302	22342224	22745523	21325821	16142309	19913011;	;formula	C10H9NO2S;	;reaxys	2049371
chebi:95608				(2R)-2-[(4R,5S)-8-(2-fluorophenyl)-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C27H32FN3O4S/c1-19-15-31(20(2)18-32)36(33,34)27-11-10-22(23-8-4-5-9-24(23)28)13-25(27)35-26(19)17-30(3)16-21-7-6-12-29-14-21/h4-14,19-20,26,32H,15-18H2,1-3H3/t19-,20-,26-/m1/s1	C27H32FN3O4S	513.626	JEPVQKOMBMDDOB-XMERXJNXSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO				lincs	LSM-6987;	;formula	C27H32FN3O4S
chebi:114105				LSM-25537		CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO	439.508	InChI=1S/C23H29N5O4/c1-5-6-17-9-18-21(26-10-17)32-20(15(2)12-28(22(18)30)16(3)14-29)13-27(4)23(31)19-11-24-7-8-25-19/h5-11,15-16,20,29H,12-14H2,1-4H3/t15-,16-,20+/m0/s1	YMXRISRBAYOBDY-TWOQFEAHSA-N	C23H29N5O4		chebi:37622		lincs	LSM-25537;	;formula	C23H29N5O4
chebi:123668				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C28H44F3N3O5	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	IUWUHICBQVKRRR-UPUUWEMXSA-N	InChI=1S/C28H44F3N3O5/c1-19-16-34(20(2)18-35)27(37)23-15-22(32(4)5)10-11-24(23)39-21(3)9-7-8-14-38-25(19)17-33(6)26(36)12-13-28(29,30)31/h10-11,15,19-21,25,35H,7-9,12-14,16-18H2,1-6H3/t19-,20-,21+,25+/m0/s1	559.662		chebi:24995		lincs	LSM-35110;	;formula	C28H44F3N3O5
chebi:61203				anileridine		ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate	ethyl 1-(2-(4-aminophenyl)ethyl)-4-phenyl-4-piperidinecarboxylate	anileridinum	ethyl 1-(4-aminophenethyl)-4-phenylisonipecotate	LKYQLAWMNBFNJT-UHFFFAOYSA-N	N-(beta-(p-aminophenyl)ethyl)-4-phenyl-4-carbethoxypiperidine	ethyl 1-(p-aminophenethyl)-4-phenylisonipecotate	1-[2-(4-aminophenyl)ethyl]-4-phenyl-4-piperidinecarboxlic acid ethyl ester	C22H28N2O2	anileridine	InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3	CCOC(=O)C1(CCN(CCc2ccc(N)cc2)CC1)c1ccccc1	352.46990	anileridina	N-beta-(p-aminophenyl)ethylnormeperidine		chebi:48630	chebi:23990		wikipedia	Anileridine;	;kegg	D02941;	;hmdb	HMDB15049;	;formula	C22H28N2O2;	;drugbank	DB00913;	;cas	144-14-9;	;patent	US2966490;	;pmid	779392	779391	581295;	;reaxys	331255
chebi:76509				(2E,11Z)-icosadienoyl-CoA		LAECEUXZOONXDY-NWGWHIGPSA-N	(2E,11Z)-eicosadienoyl-coenzyme A	(2E,11Z)-eicosadienoyl-CoA	InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,20-21,28-30,34-36,40,51-52H,4-10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1	1058.01700	C41H70N7O17P3S	(2E,11Z)-icosadienoyl-coenzyme A	CCCCCCCC\\C=C/CCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,11Z)-icosa-2,11-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:33184	chebi:51006		formula	C41H70N7O17P3S
chebi:123008				N-[(1R,3R,4aS,9aR)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C29H27FN2O7/c30-18-3-1-2-16(8-18)13-31-27(34)12-20-11-22-21-10-19(5-7-23(21)39-28(22)26(14-33)38-20)32-29(35)17-4-6-24-25(9-17)37-15-36-24/h1-10,20,22,26,28,33H,11-15H2,(H,31,34)(H,32,35)/t20-,22+,26-,28-/m1/s1	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC(=CC=C6)F	534.533	HIMABYNGDRMZAM-UKTDVOJESA-N	C29H27FN2O7				lincs	LSM-34451;	;formula	C29H27FN2O7
chebi:107721				3,7-dimethyl-2-(methylthio)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one		CC1CCC2=C(C1)SC3=C2C(=O)N(C(=N3)SC)C	InChI=1S/C13H16N2OS2/c1-7-4-5-8-9(6-7)18-11-10(8)12(16)15(2)13(14-11)17-3/h7H,4-6H2,1-3H3	C13H16N2OS2	CRDMGGMPKRBXKH-UHFFFAOYSA-N	280.412				lincs	LSM-19100;	;formula	C13H16N2OS2
chebi:90458				PA(18:0/22:4)		phosphatidic acid 18:0/22:4	O(C(*)=O)C(COC(=O)*)COP(=O)(O)O	PA 18:0/22:4	C43H77O8P	753.042		chebi:16337		formula	C43H77O8P
chebi:25813				p-N,N-bis(2-chloroethyl)aminophenylvaleric acid		CB1356	p-N,N-di(2-chloroethyl)aminophenylvaleric acid		chebi:33856		formula	
chebi:70146				robustaside D		C21H22O10	4-hydroxyphenyl 6-O-[(2E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoyl]-beta-D-glucopyranoside	434.39340	KQIQKULTIAJZKL-VHFDLOJPSA-N	O[C@@H]1[C@@H](COC(=O)\\C=C\\C2(O)C=CC(=O)C=C2)O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@H]1O	InChI=1S/C21H22O10/c22-12-1-3-14(4-2-12)30-20-19(27)18(26)17(25)15(31-20)11-29-16(24)7-10-21(28)8-5-13(23)6-9-21/h1-10,15,17-20,22,25-28H,11H2/b10-7+/t15-,17-,18+,19-,20-/m1/s1		chebi:51702	chebi:3992	chebi:22798		reaxys	8654721;	;formula	C21H22O10;	;pmid	21155593
chebi:104753				1-(4-fluorophenyl)-3-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H](CCCCO1)C)[C@H](C)CO)C	586.739	ZDZLFJDSEKLXNO-PUMORYBASA-N	C32H47FN4O5	InChI=1S/C32H47FN4O5/c1-6-16-36(5)20-30-22(2)19-37(23(3)21-38)31(39)28-18-27(35-32(40)34-26-12-10-25(33)11-13-26)14-15-29(28)42-24(4)9-7-8-17-41-30/h10-15,18,22-24,30,38H,6-9,16-17,19-21H2,1-5H3,(H2,34,35,40)/t22-,23+,24-,30-/m0/s1		chebi:24995		lincs	LSM-16116;	;formula	C32H47FN4O5
chebi:43299				6-(3-hydroxypropyl)thymine		InChI=1S/C8H12N2O3/c1-5-6(3-2-4-11)9-8(13)10-7(5)12/h11H,2-4H2,1H3,(H2,9,10,12,13)	OIEJBPVNLZZLGQ-UHFFFAOYSA-N	184.19250	Cc1c(CCCO)[nH]c(=O)[nH]c1=O	6-HYDROXYPROPYLTHYMINE	C8H12N2O3	6-(3-hydroxypropyl)-5-methylpyrimidine-2,4(1H,3H)-dione		chebi:15734		pdbechem	HPT;	;reaxys	6803473;	;formula	C8H12N2O3
chebi:67461		chebi:3742		clerodin		3-Deoxycaryoptinol	CNIWQELMLPUFOS-NVSXQWMQSA-N	{(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl acetate	InChI=1S/C24H34O7/c1-14-10-20(30-16(3)26)24(13-28-15(2)25)18(6-5-8-23(24)12-29-23)22(14,4)19-11-17-7-9-27-21(17)31-19/h7,9,14,17-21H,5-6,8,10-13H2,1-4H3/t14-,17-,18-,19+,20+,21+,22+,23+,24+/m1/s1	C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CCC[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2C=CO[C@H]2O1	C24H34O7	434.52260		chebi:133131	chebi:47622		kegg	C09075;	;formula	C24H34O7;	;cas	464-71-1;	;reaxys	1442951;	;knapsack	C00003415;	;pmid	21539300
chebi:87501				ethyl nonanoate		ethyl pelargonate	CCCCCCCCC(=O)OCC	InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3	pelargonic acid ethyl ester	nonanoic acid ethyl ester	ethyl nonanoate	BYEVBITUADOIGY-UHFFFAOYSA-N	186.29120	C11H22O2		chebi:78206		hmdb	HMDB40193;	;formula	C11H22O2;	;lipid_maps_instance	LMFA07010878;	;cas	123-29-5;	;reaxys	1759169;	;pmid	24333641
chebi:84860				2-hydroxypentacosanoic acid		C25H50O3	398.66270	CUSDWPFQTXVFJL-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O	InChI=1S/C25H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(26)25(27)28/h24,26H,2-23H2,1H3,(H,27,28)	2-hydroxypentacosanoic acid		chebi:58950	chebi:10283		cas	58394-60-8;	;pmid	11253924;	;metacyc	CPD-8474;	;formula	C25H50O3;	;reaxys	1801716
chebi:36318				dipyrrin		dipyrrin	InChI=1S/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H	144.17330	C9H8N2	OVTCUIZCVUGJHS-UHFFFAOYSA-N	dipyrromethene	C1=CC(=Cc2ccc[nH]2)N=C1	pyrromethene	2-(2H-pyrrol-2-ylidenemethyl)-1H-pyrrole				formula	C9H8N2
chebi:36485				lupane		InChI=1S/C30H52/c1-20(2)21-12-16-27(5)18-19-29(7)22(25(21)27)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t21-,22+,23-,24+,25+,27+,28-,29+,30+/m0/s1	[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)C)[C@]21[H]	412.73388	lupane	C30H52	NKMDIWKRKQFYPH-VIUFNMEASA-N				beilstein	2562721;	;cas	464-99-3;	;formula	C30H52
chebi:97339				2-[(1R,3R,4aR,9aS)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide		CCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4F	C24H28FN3O5	InChI=1S/C24H28FN3O5/c1-2-9-26-22(30)12-15-11-17-16-10-14(7-8-20(16)33-23(17)21(13-29)32-15)27-24(31)28-19-6-4-3-5-18(19)25/h3-8,10,15,17,21,23,29H,2,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t15-,17-,21-,23+/m1/s1	457.496	KFOACEMMMUKWEO-AMZDVIMWSA-N				lincs	LSM-8718;	;formula	C24H28FN3O5
chebi:103766				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC=CC=N5	NNNMMCMDOXLHLD-DFICYWPVSA-N	C28H27F3N4O5	InChI=1S/C28H27F3N4O5/c29-28(30,31)16-4-6-17(7-5-16)34-27(38)35-18-8-9-23-21(11-18)22-12-20(39-24(15-36)26(22)40-23)13-25(37)33-14-19-3-1-2-10-32-19/h1-11,20,22,24,26,36H,12-15H2,(H,33,37)(H2,34,35,38)/t20-,22-,24-,26+/m1/s1	556.534				lincs	LSM-15110;	;formula	C28H27F3N4O5
chebi:4954				Exserohilone		FWPMSYUTOOUASJ-GFIYPFTLSA-N	InChI=1S/C20H22N2O6S2/c1-29-19-7-9-11(23)3-5-13(25)15(9)21(19)18(28)20(30-2)8-10-12(24)4-6-14(26)16(10)22(20)17(19)27/h3-6,9-10,13-16,25-26H,7-8H2,1-2H3/t9-,10-,13+,14+,15+,16+,19-,20-/m0/s1	CS[C@]12C[C@@H]3[C@H]([C@H](O)C=CC3=O)N1C(=O)[C@]1(C[C@@H]3[C@H]([C@H](O)C=CC3=O)N1C2=O)SC	C20H22N2O6S2	Exserohilone	450.531				cas	99572-22-2;	;kegg	C10593;	;knapsack	C00002338;	;formula	C20H22N2O6S2
chebi:115267				N-[(4R,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		484.611	InChI=1S/C22H36N4O6S/c1-15-11-26(21(27)13-24(3)4)16(2)14-32-19-9-8-17(23-33(7,29)30)10-18(19)22(28)25(5)12-20(15)31-6/h8-10,15-16,20,23H,11-14H2,1-7H3/t15-,16-,20+/m1/s1	BDXAOMRZMUOHST-QINHECLXSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	C22H36N4O6S		chebi:24995		lincs	LSM-26724;	;formula	C22H36N4O6S
chebi:16194		chebi:4570	chebi:14155		dihydrolipoylprotein		C8H15OS2R	[H Protein]-dihydrolipoyllysine	Dihydrolipoylprotein				kegg	C02972;	;formula	C8H15OS2R
chebi:64084				(S)-NADPHX		NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	SZKXTJUOKARGIY-VPHRTNKSSA-N	2'-O-phosphonoadenosine 5'-(3-{5-[(2S)-5-carbamoyl-2-hydroxy-3,4-dihydropyridin-1-yl]-5-deoxy-beta-D-ribofuranosyl} dihydrogen diphosphate)	C21H32N7O18P3	(6S)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide phosphate	InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1	763.43620		chebi:26916	chebi:73080		kegg	C04899;	;pmid	21994945;	;formula	C21H32N7O18P3
chebi:16723		chebi:63388	chebi:20451	chebi:12029		4-methylthio-2-oxobutanoate		C5H7O3S	InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1	147.17328	SXFSQZDSUWACKX-UHFFFAOYSA-M	CSCCC(=O)C([O-])=O	4-(methylsulfanyl)-2-oxobutanoate	2-oxo-4-methylthiobutanoate	4-methylthio-2-oxobutanoate		chebi:35179	chebi:133493		beilstein	3662236;	;kegg	C01180;	;metacyc	CPD-479;	;formula	C5H7O3S;	;pmid	15280032	10074065
chebi:93908				5-[(2-methylphenoxy)methyl]-3-[(4-methyl-1-piperidinyl)methyl]-2-oxazolidinone		DEKNTCSOHCZMAY-UHFFFAOYSA-N	318.411	InChI=1S/C18H26N2O3/c1-14-7-9-19(10-8-14)13-20-11-16(23-18(20)21)12-22-17-6-4-3-5-15(17)2/h3-6,14,16H,7-13H2,1-2H3	C18H26N2O3	CC1CCN(CC1)CN2CC(OC2=O)COC3=CC=CC=C3C		chebi:35618		lincs	LSM-4486;	;formula	C18H26N2O3
chebi:37612				cyclohexa-1,2-diene		NMGSDTSOSIPXTN-UHFFFAOYSA-N	C6H8	InChI=1S/C6H8/c1-2-4-6-5-3-1/h1,5H,2,4,6H2	1,2-cyclohexadiene	80.12772	C1CC=C=CC1	cyclohexa-1,2-diene		chebi:37613		beilstein	2408460;	;formula	C6H8
chebi:75934				vadimezan		Cc1ccc2c(oc3c(CC(O)=O)cccc3c2=O)c1C	5,6-Dimethylxanthenone-4-acetic acid	AS-1404	5,6-MeXAA	XGOYIMQSIKSOBS-UHFFFAOYSA-N	AS 1404	5,6-Dimethyl-9-oxo-9H-xanthene-4-acetic acid	5,6-Dimethylxanthenoneacetic acid	vadimezanum	vadimezan	282.29070	Dimethyloxoxanthene acetic acid	(5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid	C17H14O4	NSC 640488	InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)	(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid		chebi:51149	chebi:25384		wikipedia	Vadimezan;	;pdbechem	1YE;	;formula	C17H14O4;	;cas	117570-53-3;	;patent	NZ576925;	;pmid	21870897	21709202	23481185	22695475	20050824	21575001	21321262	20072732	22142330	20118240	21680264	21205086	21588382	20460477	21819972	23481183;	;reaxys	4262852
chebi:59719				demarcarium		RWZVPVOZTJJMNU-UHFFFAOYSA-N	556.77970	InChI=1S/C32H52N4O4/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8/h17-22,25-26H,9-16,23-24H2,1-8H3/q+2	3,3'-{decane-1,10-diylbis[(methylcarbamoyl)oxy]}bis(N,N,N-trimethylanilinium)	C32H52N4O4	CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc1cccc(c1)[N+](C)(C)C		chebi:23003	chebi:35267		beilstein	3789785;	;lincs	LSM-5622;	;reaxys	3789785;	;formula	C32H52N4O4
chebi:85210				N-acetyl-D-methionine		InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m1/s1	(R)-N-acetylmethionine	191.24800	XUYPXLNMDZIRQH-ZCFIWIBFSA-N	N-acetyl-D-methionine	C7H13NO3S	(2R)-2-acetamido-4-(methylsulfanyl)butanoic acid	(2R)-N-acetylmethionine	CSCC[C@@H](NC(C)=O)C(O)=O		chebi:132958	chebi:21501		cas	1509-92-8;	;reaxys	1725553;	;ymdb	YMDB00991;	;formula	C7H13NO3S;	;pmid	448454	25716802	6470816	16362288
chebi:41450		chebi:41553	chebi:41457	chebi:41486		gamma-carboxy-L-glutamic acid		L-Gla-OH	InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1	C6H9NO6	H-L-Gla-OH	gamma-carboxy-glutamic acid zwitterion	GAMMA-CARBOXY-GLUTAMIC ACID	N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O	191.13880	(3S)-3-amino-1,1,3-propanetricarboxylic acid	UHBYWPGGCSDKFX-VKHMYHEASA-N	Gla	(3S)-3-aminopropane-1,1,3-tricarboxylic acid		chebi:27093	chebi:83822		cas	53861-57-7;	;reaxys	2417114;	;formula	C6H9NO6
chebi:84596				U1 small nuclear RNA		U1 spliceosomal RNA	U1 snRNA		chebi:74035		wikipedia	U1_spliceosomal_RNA;	;pmid	7678618
chebi:115625				N-[4-[oxo-(2-pyrrolylidenemethylhydrazo)methyl]phenyl]butanamide		C16H18N4O2	CCCC(=O)NC1=CC=C(C=C1)C(=O)NNC=C2C=CC=N2	298.340	InChI=1S/C16H18N4O2/c1-2-4-15(21)19-13-8-6-12(7-9-13)16(22)20-18-11-14-5-3-10-17-14/h3,5-11,18H,2,4H2,1H3,(H,19,21)(H,20,22)	VEDOXAHBZNITEA-UHFFFAOYSA-N		chebi:48470		lincs	LSM-27082;	;formula	C16H18N4O2
chebi:128887				1-[(1R,2aR,8bR)-4-acetyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone		CC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)CC3CC3)CO)C4=CC=CC=C41	InChI=1S/C18H22N2O3/c1-11(22)19-9-15-18(13-4-2-3-5-14(13)19)16(10-21)20(15)17(23)8-12-6-7-12/h2-5,12,15-16,18,21H,6-10H2,1H3/t15-,16-,18+/m0/s1	UKUOOPJHBIFQIE-XYJFISCASA-N	314.380	C18H22N2O3				lincs	LSM-40439;	;formula	C18H22N2O3
chebi:76216				geddic acid		InChI=1S/C34H68O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h2-33H2,1H3,(H,35,36)	Gheddic acid	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	tetratriacontanoic acid	C34H68O2	508.90250	C34:0	UTGPYHWDXYRYGT-UHFFFAOYSA-N		chebi:27283	chebi:39418		wikipedia	Geddic_acid;	;formula	C34H68O2;	;lipid_maps_instance	LMFA01010034;	;cas	38232-04-1;	;reaxys	1806399;	;metacyc	CPD-8461;	;pmid	1957659	20376223	22588570
chebi:37573				(2R)-DIMBOA glucoside		DIMBOA glucoside	C15H19NO10	DIMBOA beta-D-glucoside	373.31210	(2R)-2-beta-D-Glucopyranosyloxy-4-hydroxy-7-methoxy-(2H)-1,4-benzoxazin-3(4H)-one	(2R)-4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside	InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15-/m1/s1	COc1ccc2N(O)C(=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1	WTGXAWKVZMQEDA-XFWGRBSCSA-N		chebi:16603		kegg	C15768;	;knapsack	C00001538;	;formula	C15H19NO10
chebi:17383		chebi:5223	chebi:13338		GDP-D-glucose		GDP-glucose	605.34132	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O	MVMSCBBUIHUTGJ-ZQVROCHNSA-N	InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11-,14-,15?/m1/s1	C16H25N5O16P2	guanosine 5'-[3-(D-glucopyranosyl) dihydrogen diphosphate]		chebi:29062		kegg	C00394;	;formula	C16H25N5O16P2
chebi:70177				Chlorajaponol, (rel)-		C41H48O13	XJVVFPZRUWTRKM-HMAJTNGPSA-N	748.81200	[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\\C(=C(\\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@]2(C)C(CC4=C(COC(=O)CCC(=O)OC)C(=O)O[C@]314)[C@](O)(COC(=O)C(\\C)=C\\C)[C@@]1([H])C[C@@]21[H]	InChI=1S/C41H48O13/c1-8-17(2)35(46)53-16-40(49)25-13-24(25)38(4)26(40)14-23-21(15-52-29(43)10-9-28(42)50-6)37(48)54-41(23)27(38)12-20-19-11-22(19)39(5)31(20)32(41)30(33(44)34(39)45)18(3)36(47)51-7/h8,19,22,24-27,32,34,45,49H,9-16H2,1-7H3/b17-8+,30-18-/t19-,22-,24-,25+,26?,27+,32+,34+,38+,39+,40+,41+/m1/s1				pmid	21142110;	;formula	C41H48O13
chebi:58320				ammonioacetone		ammonioacetone cation	aminoacetone	C3H8NO	74.10170	ammonioacetone(1+)	BCDGQXUMWHRQCB-UHFFFAOYSA-O	CC(=O)C[NH3+]	2-oxopropan-1-aminium	InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3/p+1				formula	C3H8NO
chebi:127727				cyclobutyl-[(1R)-1-(hydroxymethyl)-7-methoxy-2-[oxo(pyridin-4-yl)methyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)C(=O)C5CCC5)C(=O)C6=CC=NC=C6)CO	InChI=1S/C28H32N4O4/c1-36-20-5-6-21-22(15-20)30-25-23(16-33)32(27(35)19-7-11-29-12-8-19)17-28(24(21)25)9-13-31(14-10-28)26(34)18-3-2-4-18/h5-8,11-12,15,18,23,30,33H,2-4,9-10,13-14,16-17H2,1H3/t23-/m0/s1	LGMCNRXMUXGMTC-QHCPKHFHSA-N	488.579	C28H32N4O4				lincs	LSM-39284;	;formula	C28H32N4O4
chebi:128533				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea		C32H37F3N4O5	614.656	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO	InChI=1S/C32H37F3N4O5/c1-20-16-39(21(2)19-40)30(41)26-6-5-7-27(37-31(42)36-24-12-10-23(11-13-24)32(33,34)35)29(26)44-28(20)18-38(3)17-22-8-14-25(43-4)15-9-22/h5-15,20-21,28,40H,16-19H2,1-4H3,(H2,36,37,42)/t20-,21-,28+/m0/s1	FGZYRMRERWZGKV-YHGPEZAFSA-N				lincs	LSM-40087;	;formula	C32H37F3N4O5
chebi:15607		chebi:189	chebi:10869	chebi:18550		(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid		C[C@@](O)([C@H](CC(O)=O)C(O)=O)C(O)=O	Methylisocitrate	(2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylate	HHKPKXCSHMJWCF-WVBDSBKLSA-N	Methylisocitric acid	InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1	C7H10O7	206.15010	(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate	(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid		chebi:27093	chebi:25311		pdbechem	MIC;	;kegg	C04593;	;formula	C7H10O7
chebi:62869				N-acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide		N-acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide	C39H69N2O18R	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	N-acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	beta-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	beta-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	853.96780	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	beta-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	beta-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	(Gal)1 (GalNAc)1 (Glc)1 (Cer)1		chebi:36508		kegg	G02027;	;pmid	9792633;	;formula	C39H69N2O18R
chebi:31296				Blonanserin		Blonanserin	AD 5423	C23H30FN3				cas	132810-10-7;	;kegg	D01176;	;formula	C23H30FN3
chebi:88549				4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-butanone		SQFRYZPEWOZAKJ-UHFFFAOYSA-N	4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)butan-2-one	7,8-Dihydro-3,4-dehydro-b-ionone	4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-Butanone	InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6H,7-9H2,1-4H3	4-(2,6,6-Trimethylcyclohexa-1,3-dienyl)butan-2-one	192.298	FEMA 3447	C1C=CC(=C(C1(C)C)CCC(C)=O)C	C13H20O	Dehydrodihydroionone	4-(2,6,6-Trimethyl cyclohexa-1,3-dienyl) butane-2-one	4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one	Dihydrodehydro-beta-ionone		chebi:17087		cas	20483-36-7;	;hmdb	HMDB37139;	;pmid	24023812;	;formula	C13H20O
chebi:62988				alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc		A Le(b)	LFucalpha1->2(DGalNAcalpha1->3)DGalbeta1->3(LFucalpha1->4)DGlcNAcbeta	878.82330	alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosamine	Fucalpha1->2(GalNAcalpha1->3)Galbeta1->3(Fucalpha1->4)GlcNAcbeta	HMUQLSAHDIPLNX-MDWWWGDXSA-N	alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc	InChI=1S/C34H58N2O24/c1-8-17(42)22(47)24(49)32(52-8)57-26-14(7-39)54-30(51)16(36-11(4)41)27(26)58-34-29(60-33-25(50)23(48)18(43)9(2)53-33)28(20(45)13(6-38)56-34)59-31-15(35-10(3)40)21(46)19(44)12(5-37)55-31/h8-9,12-34,37-39,42-51H,5-7H2,1-4H3,(H,35,40)(H,36,41)/t8-,9-,12+,13+,14+,15+,16+,17+,18+,19-,20-,21+,22+,23+,24-,25-,26+,27+,28-,29+,30+,31+,32-,33-,34-/m0/s1	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	alphaFuc(1-2)-[alphaGal(1-3)]betaGalNAc(1-3)[alphaFuc(1-4)]betaGlcNAc	A Lewis b	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	C34H58N2O24				pmid	1609521	75942;	;formula	C34H58N2O24
chebi:45987				2,3,4-trimethyl-1,3-thiazol-3-ium		128.21634	C6H10NS	[H]c1sc([n+](c1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	UHOYCVRPRYFLFR-UHFFFAOYSA-N	2,3,4-TRIMETHYL-1,3-THIAZOLE	InChI=1S/C6H10NS/c1-5-4-8-6(2)7(5)3/h4H,1-3H3/q+1	2,3,4-trimethyl-1,3-thiazol-3-ium				pdbechem	TMT;	;formula	C6H10NS
chebi:90898				protoviolaceinate		C21H14N3O3	protoviolaceinate	InChI=1S/C21H15N3O3/c25-11-5-6-18-13(7-11)16(10-23-18)19-8-14(20(24-19)21(26)27)15-9-22-17-4-2-1-3-12(15)17/h1-10,22-25H,(H,26,27)/p-1	5-(5-hydroxy-1H-indol-3-yl)-3-(1H-indol-3-yl)-1H-pyrrole-2-carboxylate	HNIIMOJBRIPGHJ-UHFFFAOYSA-M	N1C(=CC(=C1C(=O)[O-])C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=C(C=C5)O	356.355		chebi:35757		pmid	21779844	17925955;	;formula	C21H14N3O3;	;metacyc	CPD-14319
chebi:130332				LSM-41881		InChI=1S/C27H35N3O2/c1-28(2)19-26(32)29-16-6-7-17-30-24(18-29)27(25(30)20-31)23-14-12-22(13-15-23)11-10-21-8-4-3-5-9-21/h3-5,8-15,24-25,27,31H,6-7,16-20H2,1-2H3/t24-,25+,27-/m1/s1	ZAHXKZOKOUSJMC-CMTIAEDTSA-N	C27H35N3O2	433.587	CN(C)CC(=O)N1CCCCN2[C@H](C1)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C=CC4=CC=CC=C4				lincs	LSM-41881;	;formula	C27H35N3O2
chebi:58576				2-deoxy-D-ribofuranose 1-phosphate(2-)		212.09450	InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5?/m0/s1	KBDKAJNTYKVSEK-PYHARJCCSA-L	C5H9O7P	2-deoxy-D-ribose 1-phosphate	2-deoxy-1-O-phosphonato-D-erythro-pentofuranose	2-deoxy-D-erythro-pentofuranose 1-phosphate	OC[C@H]1OC(C[C@@H]1O)OP([O-])([O-])=O				formula	C5H9O7P
chebi:78308				asarone		208.25360	RKFAZBXYICVSKP-UHFFFAOYSA-N	2,4,5-trimethoxy-1-propenylbenzene	C12H16O3	COc1cc(OC)c(C=CC)cc1OC	InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3	1,2,4-trimethoxy-5-(prop-1-en-1-yl)benzene		chebi:51683		reaxys	2210026;	;formula	C12H16O3
chebi:105685				tetraoctadec-11-enoyl cardiolipin		C81H150O17P2	O(P(OCC(COP(OC[C@@H](COC(CCCCCCCCCC=CCCCCCC)=O)OC(CCCCCCCCCC=CCCCCCC)=O)(O)=O)O)(O)=O)C[C@@H](COC(CCCCCCCCCC=CCCCCCC)=O)OC(CCCCCCCCCC=CCCCCCC)=O	cardiolipin (tetraoctadec-11-enoyl, n-C18:1)	InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-32,75-77,82H,5-24,33-74H2,1-4H3,(H,87,88)(H,89,90)/t75?,76-,77-/m1/s1	HSSSADMXQPKIEB-GXYAQEMJSA-N	CL(18:1/18:1/18:1/18:1)	(21R,33R)-24,27,30-trihydroxy-18,24,30,36-tetraoxo-19,23,25,29,31,35-hexaoxa-24lambda(5),30lambda(5)-diphosphatripentaconta-7,46-diene-21,33-diyl dioctadec-11-enoate	1,1',2,2'-tetraoctadec-11-enoyl cardiolipin	1457.998		chebi:28494		pmid	22817898;	;formula	C81H150O17P2
chebi:99698				1-(2-fluorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C27H37FN4O4/c1-6-13-32-15-18(2)25(35-5)16-31(4)26(33)21-14-20(11-12-24(21)36-17-19(32)3)29-27(34)30-23-10-8-7-9-22(23)28/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H2,29,30,34)/t18-,19-,25+/m1/s1	HTKHLCDDEOIAQO-RRQZXNHTSA-N	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)OC[C@H]1C)C)OC)C	500.607	C27H37FN4O4		chebi:24995		lincs	LSM-11077;	;formula	C27H37FN4O4
chebi:27499		chebi:7218	chebi:21625		N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosylceramide		N-Acetylneuraminyl-galactosylceramide	NeuAcalpha2-3Galbeta-Cer	(Gal)1 (Neu5Ac)1 (Cer)1	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1<->1')-Cer	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranoside	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1<->1')-Cer	C36H63N2O16R	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 3-O-(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-beta-D-galactopyranoside	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	794.92370	ganglioside GM4		chebi:36546		kegg	C06128	G00317;	;pmid	16341241	15546874;	;formula	C36H63N2O16R;	;lipid_maps_instance	LMSP0601AA00
chebi:52844				ethyl eosin anion		2,4,5,7-tetrabromo-9-{2-[(ethyloxy)carbonyl]phenyl}-3-oxo-3H-xanthen-6-olate	SQLYYENAJNILOX-UHFFFAOYSA-M	674.93600	CCOC(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12	C22H11Br4O5	InChI=1S/C22H12Br4O5/c1-2-30-22(29)10-6-4-3-5-9(10)15-11-7-13(23)18(27)16(25)20(11)31-21-12(15)8-14(24)19(28)17(21)26/h3-8,27H,2H2,1H3/p-1				beilstein	3575811;	;formula	C22H11Br4O5
chebi:85638				haloacetate(1-)		a haloacetate	[O-]C(=O)C*	C2H2O2X	haloacetate (1-)		chebi:35757		metacyc	Haloacetates;	;formula	C2H2O2X
chebi:72754				bisphenol AF		ZFVMWEVVKGLCIJ-UHFFFAOYSA-N	Hexafluoroisopropylidenebis(4-hydroxybenzene)	2,2-Bis-(p-hydroxyphenyl)-hexafluoropropane	Bisphenol AF	C15H10F6O2	4,4'-(Hexafluoroisopropylidene)diphenol	InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H	336.22910	Oc1ccc(cc1)C(c1ccc(O)cc1)(C(F)(F)F)C(F)(F)F	2,2-Bis(4-hydroxyphenyl)perfluoropropane	4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol				wikipedia	Bisphenol_AF;	;kegg	C14350;	;formula	C15H10F6O2;	;cas	1478-61-1;	;pmid	22882828;	;reaxys	1891568
chebi:88398				DG(18:1(11Z)/20:3(8Z,11Z,14Z)/0:0)		InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22,24,39,42H,3-10,12,15,18,20-21,23,25-38H2,1-2H3/b13-11-,16-14-,19-17-,24-22-/t39-/m0/s1	DAG(18:1/20:3)	DAG(18:1n7/20:3n6)	(2S)-1-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	GAALDXSSYWDKHY-LPZPKENOSA-N	DAG(38:4)	Diacylglycerol	DG(18:1/20:3)	Diglyceride	Diacylglycerol(18:1/20:3)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	Diacylglycerol(38:4)	1-Vaccenoyl-2-homo-gamma-linolenoyl-sn-glycerol	1-Vaccenoyl-2-homo-g-linolenoyl-sn-glycerol	Diacylglycerol(18:1n7/20:3n6)	DG(18:1w7/20:3w6)	Diacylglycerol(18:1w7/20:3w6)	DAG(18:1w7/20:3w6)	645.009	DG(18:1n7/20:3n6)	DG(38:4)	C41H72O5		chebi:18035		hmdb	HMDB07198;	;pmid	20671299;	;formula	C41H72O5
chebi:108189				5-(5-bromo-2-oxo-1-prop-2-enyl-3-indolylidene)-2-(4-morpholinyl)-4-thiazolone		C=CCN1C2=C(C=C(C=C2)Br)C(=C3C(=O)N=C(S3)N4CCOCC4)C1=O	InChI=1S/C18H16BrN3O3S/c1-2-5-22-13-4-3-11(19)10-12(13)14(17(22)24)15-16(23)20-18(26-15)21-6-8-25-9-7-21/h2-4,10H,1,5-9H2	GMKOWJIRUQIASB-UHFFFAOYSA-N	C18H16BrN3O3S	434.308				lincs	LSM-19566;	;formula	C18H16BrN3O3S
chebi:123456				N-ethyl-2-[(2R,3R,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C16H21FN2O5S/c1-2-18-16(21)9-12-5-8-14(15(10-20)24-12)19-25(22,23)13-6-3-11(17)4-7-13/h3-8,12,14-15,19-20H,2,9-10H2,1H3,(H,18,21)/t12-,14-,15+/m1/s1	UOWXRGDLFUDMAF-YUELXQCFSA-N	C16H21FN2O5S	372.413	CCNC(=O)C[C@H]1C=C[C@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=C(C=C2)F		chebi:35358		lincs	LSM-34898;	;formula	C16H21FN2O5S
chebi:98707				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenoxybenzenesulfonamide		C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C	553.672	NZYQBFQVYSNMPI-GGJMMHKRSA-N	InChI=1S/C29H35N3O6S/c1-20-17-30-21(2)19-37-27-16-22(10-15-26(27)29(33)32(3)18-28(20)36-4)31-39(34,35)25-13-11-24(12-14-25)38-23-8-6-5-7-9-23/h5-16,20-21,28,30-31H,17-19H2,1-4H3/t20-,21+,28+/m1/s1	C29H35N3O6S		chebi:35618		lincs	LSM-10086;	;formula	C29H35N3O6S
chebi:38336				dithiolanecarboxylic acid		dithiolanecarboxylic acids		chebi:25384		formula	
chebi:98179				LSM-9558		C32H38N2O4	VTQGPDBOURHJNB-ZUHGBKBGSA-N	InChI=1S/C32H38N2O4/c1-22-18-34(23(2)20-35)32(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-38-30(22)19-33(4)31(36)24(3)25-12-6-5-7-13-25/h5-17,22-24,30,35H,18-21H2,1-4H3/t22-,23-,24-,30+/m0/s1	514.656	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H](C)C4=CC=CC=C4)[C@@H](C)CO		chebi:22160		lincs	LSM-9558;	;formula	C32H38N2O4
chebi:89875				Methyl 3-phenylpropanoate		Methyl beta -phenylpropionate	FEMA 2741	Methyl beta-phenylpropionate	beta-Phenylpropionic acid methyl ester	InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3	beta -phenylpropionic acid methyl ester	Methyl hydrocinnamate	Methyl phenylpropionate	COC(CCC1=CC=CC=C1)=O	Methyl 3-phenylpropionate	RPUSRLKKXPQSGP-UHFFFAOYSA-N	Methyl esterof beta -phenylpropionic acid	Hydrocinnamic acid, methyl ester (8CI)	Dihydromethyl cinnamate	Methyl (3-phenyI) propanoate	Methyl dihydrocinnamate	Hydrocinnamic acid, methyl ester	Benzenepropanoic acid, methyl ester	methyl 3-phenylpropanoate	C10H12O2	Methyl benzenepropanoate	164.201		chebi:35748		cas	103-25-3;	;hmdb	HMDB30060;	;pmid	17314143;	;formula	C10H12O2
chebi:51259				1,2,4-triazoline		71.08132	C2H5N3	JRLFRFTXXMZSND-UHFFFAOYSA-N	C1NNC=N1	InChI=1S/C2H5N3/c1-3-2-5-4-1/h1,5H,2H2,(H,3,4)	2,3-dihydro-1H-1,2,4-triazole		chebi:51260		formula	C2H5N3
chebi:34572				allethrin		ZCVAOQKBXKSDMS-UHFFFAOYSA-N	Bioallethrin	CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C	InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3	2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester	Pynamin	Allethrin	C19H26O3	3-allyl-4-keto-2-methylcyclopentenyl chrysanthemum monocarboxylate	302.40794	3-allyl-2-methyl-4-oxo-2-cyclopenten-1-yl chrysanthemate		chebi:50351		cas	584-79-2;	;beilstein	2294836;	;kegg	D07530	C14337;	;formula	C19H26O3
chebi:18144		chebi:9186	chebi:15091	chebi:10193	chebi:12780	chebi:22345	chebi:26719		all-trans-nonaprenyl diphosphate		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O	IVLBHBFTRNVIAP-MEGGAXOGSA-N	(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl trihydrogen diphosphate	791.02830	C45H76O7P2	all-trans-Nonaprenyl diphosphate	Solanesyl pyrophosphate	Solanesyl diphosphate	InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+	Diphosphoric acid, mono(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl) ester, (all-E)-		chebi:55337	chebi:53044		cas	60037-55-0;	;kegg	C04145;	;knapsack	C00007289;	;formula	C45H76O7P2
chebi:87020				vanadyl sulfate hydrate		(H2O)nO5SV	VOSO4(H2O)n	VOSO4.nH2O	VOSO4.xH2O	0.0	VOSO4(H2O)x				reaxys	16504640;	;formula	(H2O)nO5SV
chebi:106195				LSM-17556		C22H35N3O5S	BVEGZLWFKAUDHP-QKLQHJQFSA-N	InChI=1S/C22H35N3O5S/c1-6-8-18-9-10-21-19(12-18)30-20(14-24(5)22(27)23-11-7-2)16(3)13-25(17(4)15-26)31(21,28)29/h6,8-10,12,16-17,20,26H,7,11,13-15H2,1-5H3,(H,23,27)/t16-,17+,20-/m0/s1	CCCNC(=O)N(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C=CC)[C@H](C)CO)C	453.597				lincs	LSM-17556;	;formula	C22H35N3O5S
chebi:20515				5,6-dioxidoindole-2-carboxylate		[O-]C(=O)c1cc2cc([O-])c([O-])cc2[nH]1	InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)/p-3	190.13240	5,6-dioxido-1H-indole-2-carboxylate	C9H4NO4	YFTGOBNOJKXZJC-UHFFFAOYSA-K		chebi:38609		gmelin	2470948;	;formula	C9H4NO4
chebi:130719				(6S,7S,8S)-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C25H28FN3O4	RQPOLBJBOCWUQJ-RQTOMXEWSA-N	C1COCCN1CC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F	453.507	InChI=1S/C25H28FN3O4/c26-20-3-1-2-19(12-20)17-4-6-18(7-5-17)25-21-13-28(15-24(32)29(21)22(25)16-30)23(31)14-27-8-10-33-11-9-27/h1-7,12,21-22,25,30H,8-11,13-16H2/t21-,22-,25+/m1/s1				lincs	LSM-42268;	;formula	C25H28FN3O4
chebi:106551				N-[(4S,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C23H38N4O6S	DYVIHJNOYXUPHK-LLGFUMIMSA-N	InChI=1S/C23H38N4O6S/c1-8-34(30,31)24-18-9-10-20-19(11-18)23(29)26(6)13-21(32-7)16(2)12-27(17(3)15-33-20)22(28)14-25(4)5/h9-11,16-17,21,24H,8,12-15H2,1-7H3/t16-,17+,21-/m1/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CN(C)C)C	498.638		chebi:24995		lincs	LSM-17909;	;formula	C23H38N4O6S
chebi:127579				(3-fluorophenyl)-[(2S,3S)-2-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone		C25H24FN3O2	417.476	InChI=1S/C25H24FN3O2/c26-20-10-6-9-19(13-20)24(31)28-16-25(17-28)23(18-7-2-1-3-8-18)22(15-30)29(25)14-21-11-4-5-12-27-21/h1-13,22-23,30H,14-17H2/t22-,23+/m1/s1	XGAGPUGBXVVIKK-PKTZIBPZSA-N	C1C2(CN1C(=O)C3=CC(=CC=C3)F)[C@H]([C@H](N2CC4=CC=CC=N4)CO)C5=CC=CC=C5				lincs	LSM-39136;	;formula	C25H24FN3O2
chebi:118986				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide		DDEXDZVSNNOFMF-OWCLPIDISA-N	C19H28N4O4S	C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3	InChI=1S/C19H28N4O4S/c24-13-16-15(21-17(25)6-10-23-8-2-1-3-9-23)5-4-14(27-16)12-18(26)22-19-20-7-11-28-19/h4-5,7,11,14-16,24H,1-3,6,8-10,12-13H2,(H,21,25)(H,20,22,26)/t14-,15+,16-/m1/s1	408.517				lincs	LSM-30435;	;formula	C19H28N4O4S
chebi:118798				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-1,3-benzodioxole-5-carboxamide		COC1=CC=C(C=C1)CNC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	InChI=1S/C24H26N2O7/c1-30-17-5-2-15(3-6-17)12-25-23(28)11-18-7-8-19(22(13-27)33-18)26-24(29)16-4-9-20-21(10-16)32-14-31-20/h2-10,18-19,22,27H,11-14H2,1H3,(H,25,28)(H,26,29)/t18-,19-,22+/m1/s1	C24H26N2O7	SJKHPSVPSLXDSV-KNKQGSTJSA-N	454.473				lincs	LSM-30247;	;formula	C24H26N2O7
chebi:105488				1-(3-chloro-2-methylphenyl)-3-[[4-[2-(2,6-dimethyl-4-morpholinyl)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]thiourea		CC1CN(CC(O1)C)C(=O)COC2=C(C=C(C=C2)C=NNC(=S)NC3=C(C(=CC=C3)Cl)C)OC	InChI=1S/C24H29ClN4O4S/c1-15-12-29(13-16(2)33-15)23(30)14-32-21-9-8-18(10-22(21)31-4)11-26-28-24(34)27-20-7-5-6-19(25)17(20)3/h5-11,15-16H,12-14H2,1-4H3,(H2,27,28,34)	C24H29ClN4O4S	505.031	LRUMHJWUSZOFLY-UHFFFAOYSA-N		chebi:51683		lincs	LSM-16851;	;formula	C24H29ClN4O4S
chebi:16976		chebi:24752	chebi:14426	chebi:43202	chebi:5821		hygromycin B		GRRNUXAQVGOGFE-NZSRVPFOSA-N	CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O	InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1	(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranoside	527.52010	HYGROMYCIN B	C20H37N3O13	O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-O-beta-D-talopyranosyl-(1->5)-2-deoxy-N(3)-methyl-D-streptamine	Antibiotic A-396-II	Hygromycin B		chebi:71989		beilstein	6755837;	;cas	31282-04-9;	;pdbechem	HYG;	;kegg	C01925;	;formula	C20H37N3O13
chebi:101937				[(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(1-cyclopentenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone		VSPYGNDYHLSTDT-UOBPVEMNSA-N	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC(=CC=C3)C4=CCCC4)C(=O)N5CCN(CC5)C	536.731	C30H40N4O3S	InChI=1S/C30H40N4O3S/c1-30(2,3)38(37)34-20-24-19-25(29(36)33-15-13-32(4)14-16-33)31-28(27(24)26(34)12-17-35)23-11-7-10-22(18-23)21-8-5-6-9-21/h7-8,10-11,18-19,26,35H,5-6,9,12-17,20H2,1-4H3/t26-,38-/m1/s1				lincs	LSM-13298;	;formula	C30H40N4O3S
chebi:35483				adenosine 5'-monophosphate 1-oxide		363.22060	MMCWKNMZNVBUAG-KQYNXXCUSA-N	C10H14N5O8P	AMP N1-oxide	Nc1[n+]([O-])cnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	InChI=1S/C10H14N5O8P/c11-8-5-9(13-3-15(8)18)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1,11H2,(H2,19,20,21)/t4-,6-,7-,10-/m1/s1	adenosine 5'-(dihydrogen phosphate) 1-oxide				beilstein	59433;	;formula	C10H14N5O8P
chebi:123970				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC	C28H41N3O6S	547.709	JLURSCHFCUHCJF-XAYSYOTPSA-N	InChI=1S/C28H41N3O6S/c1-20-18-31(21(2)19-32)28(33)25-16-23(30-38(34,35)24-11-6-5-7-12-24)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-29-4/h5-7,11-14,16,20-22,27,29-30,32H,8-10,15,17-19H2,1-4H3/t20-,21-,22-,27-/m1/s1		chebi:24995		lincs	LSM-35412;	;formula	C28H41N3O6S
chebi:16509		chebi:18927	chebi:8730	chebi:49820	chebi:12837	chebi:15009		1,4-benzoquinone		108.09480	p-Benzoquinone	O=C1C=CC(=O)C=C1	1,4-Benzochinon	benzo-1,4-quinone	C6H4O2	cyclohexa-2,5-diene-1,4-dione	2,5-Cyclohexadiene-1,4-dione	1,4-Benzoquinone	Quinone	para-benzoquinone	AZQWKYJCGOJGHM-UHFFFAOYSA-N	InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H	p-quinone	1,4-benzoquinone	benzoquinone	p-Chinon		chebi:132124		wikipedia	1\,4-Benzoquinone;	;um-bbd_compid	c0261;	;pdbechem	PLQ;	;kegg	C00472	C15602;	;formula	C6H4O2;	;cas	106-51-4;	;metacyc	P-BENZOQUINONE;	;reaxys	773967;	;beilstein	773967;	;hmdb	HMDB03364;	;gmelin	2741;	;pmid	10462055	15182198	25057895	9118901	1395635	15920754	24023812	15618234	11304127	16484134
chebi:110338				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		C23H28N2O7S	476.545	CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)OC	OLENBHWSUKSNPF-ZLTNCQPASA-N	InChI=1S/C23H28N2O7S/c1-25(2)22(27)12-16-11-19-18-9-14(7-8-20(18)32-23(19)21(13-26)31-16)24-33(28,29)17-6-4-5-15(10-17)30-3/h4-10,16,19,21,23-24,26H,11-13H2,1-3H3/t16-,19-,21+,23+/m1/s1		chebi:35358		lincs	LSM-21787;	;formula	C23H28N2O7S
chebi:32494				D-phenylalaninate		164.18120	D-phenylalaninate	(2R)-2-amino-3-phenylpropanoate	COLNVLDHVKWLRT-MRVPVSSYSA-M	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1/t8-/m1/s1	N[C@H](Cc1ccccc1)C([O-])=O	D-phenylalanine anion	C9H10NO2		chebi:32504		beilstein	5740552;	;gmelin	746993;	;formula	C9H10NO2
chebi:57482				streptomycin 3''-phosphate(1+)		BFUAJTIVTIKBSB-GOUKQLAUSA-O	InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1	662.56190	C21H41N7O15P	[2-deoxy-2-(methylazaniumyl)-3-O-phosphonato-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidinium}	C[NH2+][C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]	streptomycin 3''-phosphate cation				formula	C21H41N7O15P
chebi:122999				2-[(1R,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		DDTMCUFVLBWJID-VXNXIIOGSA-N	InChI=1S/C26H33N3O5/c1-16(17-7-5-4-6-8-17)27-24(31)13-19-12-21-20-11-18(28-25(32)14-29(2)3)9-10-22(20)34-26(21)23(15-30)33-19/h4-11,16,19,21,23,26,30H,12-15H2,1-3H3,(H,27,31)(H,28,32)/t16-,19+,21+,23-,26-/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CN(C)C	467.558	C26H33N3O5		chebi:22475		lincs	LSM-34442;	;formula	C26H33N3O5
chebi:45829				3'-deoxy-2'-O,3'-C,5-trimethyluridine 5'-(dihydrogen phosphate)		3'-deoxy-3',5-dimethyl-2'-O-methyluridine 5'-(dihydrogen phosphate)	[H]OP(=O)(O[H])OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])c(c(=O)n([H])c2=O)C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]1([H])C([H])([H])[H]	350.26170	MCXXETKRWYMFCI-TURQNECASA-N	InChI=1S/C12H19N2O8P/c1-6-4-14(12(16)13-10(6)15)11-9(20-3)7(2)8(22-11)5-21-23(17,18)19/h4,7-9,11H,5H2,1-3H3,(H,13,15,16)(H2,17,18,19)/t7-,8-,9-,11-/m1/s1	C12H19N2O8P		chebi:47930		pdbechem	T23;	;formula	C12H19N2O8P
chebi:83800				daclatasvir hydrochloride		BMS-790052-05	BMS 790052-05	InChI=1S/C40H50N8O6.2ClH/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6;;/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52);2*1H/t31-,32-,33-,34-;;/m0../s1	BVZLLUDATICXCI-JMSCDMLISA-N	Cl.Cl.COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C	811.79700	Daklinza	Daclatasvir dihydrochloride	C40H52Cl2N8O6	Dimethyl N,N'-(biphenyl-4,4'-diylbis(1H-imidazole-5,2-diyl-((2S)-pyrrolidine-2,1- diyl)((1S)-1-(1-methylethyl)-2-oxoethane-2,1-diyl)))dicarbamate dihydrochloride	methyl [(2S)-1-{(2S)-2-[4-(4'-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-4-yl}biphenyl-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl]carbamate dihydrochloride				wikipedia	Daclatasvir;	;kegg	D10105;	;formula	C40H52Cl2N8O6;	;cas	1009119-65-6;	;reaxys	13072109;	;pmid	25117197
chebi:120441				N2,N5-bis(3-acetamidophenyl)pyridine-2,5-dicarboxamide		AYCJLSPBVOOWHU-UHFFFAOYSA-N	InChI=1S/C23H21N5O4/c1-14(29)25-17-5-3-7-19(11-17)27-22(31)16-9-10-21(24-13-16)23(32)28-20-8-4-6-18(12-20)26-15(2)30/h3-13H,1-2H3,(H,25,29)(H,26,30)(H,27,31)(H,28,32)	CC(=O)NC1=CC=CC(=C1)NC(=O)C2=CN=C(C=C2)C(=O)NC3=CC(=CC=C3)NC(=O)C	C23H21N5O4	431.445				lincs	LSM-31884;	;formula	C23H21N5O4
chebi:27991		chebi:22725	chebi:3033		benzonitrile		phenyl cyanide	InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H	benzenenitrile	C7H5N	JFDZBHWFFUWGJE-UHFFFAOYSA-N	Phenyl cyanide	103.12134	Benzonitrile	N#Cc1ccccc1	C6H5-CN	benzonitrile	Cyanobenzene	benzoic acid nitrile		chebi:18379		wikipedia	Benzonitrile;	;beilstein	506893;	;kegg	C09814;	;gmelin	2653;	;formula	C7H5N;	;um-bbd_compid	c0367;	;cas	100-47-0;	;metacyc	CPD-15582;	;pmid	24129580
chebi:114411				5-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidine-4-thione		C1=CC(=CC=C1C2=CSC3=C2C(=S)NC=N3)Cl	278.783	InChI=1S/C12H7ClN2S2/c13-8-3-1-7(2-4-8)9-5-17-12-10(9)11(16)14-6-15-12/h1-6H,(H,14,15,16)	OBZFUUIPSWALDY-UHFFFAOYSA-N	C12H7ClN2S2				lincs	LSM-25871;	;formula	C12H7ClN2S2
chebi:92893				2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]-N,N-dimethylethanamine		C26H28ClNO	XFCLJVABOIYOMF-UHFFFAOYSA-N	InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3	405.961	CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3				lincs	LSM-3135;	;formula	C26H28ClNO
chebi:29379				metasilicic acid		252.31400	H8O10Si3	catena-poly[dihydroxidosilicon-mu-oxido]	(H2SiO3)n	-(-Si(OH)2O-)-n	metasilicic acid				cas	7699-41-4;	;formula	H8O10Si3
chebi:31298				Bopindolol malonate		C23H28N2O3.C3H4O4	Bopindolol malonate				cas	82857-38-3;	;kegg	D01794;	;formula	C23H28N2O3.C3H4O4
chebi:110334				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		493.476	LHJCGFYIVQCPBG-ZLLBNUPZSA-N	C24H26F3N3O5	InChI=1S/C24H26F3N3O5/c1-30(2)21(32)11-16-10-18-17-9-15(7-8-19(17)35-22(18)20(12-31)34-16)29-23(33)28-14-5-3-13(4-6-14)24(25,26)27/h3-9,16,18,20,22,31H,10-12H2,1-2H3,(H2,28,29,33)/t16-,18-,20-,22+/m1/s1	CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F				lincs	LSM-21783;	;formula	C24H26F3N3O5
chebi:82611				2-O,3-dimethylflaviolin		COC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O	InChI=1S/C12H10O5/c1-5-10(15)9-7(11(16)12(5)17-2)3-6(13)4-8(9)14/h3-4,13-14H,1-2H3	MMVQTVRCJUHCSV-UHFFFAOYSA-N	234.20480	2-methoxy-3-methylflaviolin	C12H10O5	5,7-dihydroxy-2-methoxy-3-methyl-1,4-naphthoquinone		chebi:78589	chebi:132157	chebi:47985		pmid	20937800;	;reaxys	9564514;	;formula	C12H10O5;	;metacyc	CPD-16658
chebi:32117				Sanguinine		Sanguinine	InChI=1S/C16H19NO3/c1-17-7-6-16-5-4-11(18)8-13(16)20-15-12(19)3-2-10(9-17)14(15)16/h2-5,11,13,18-19H,6-9H2,1H3/t11-,13-,16-/m0/s1	273.328	C16H19NO3	CN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c3c(C1)ccc2O	OYSGWKOGUVOGFQ-RBOXIYTFSA-N				kegg	C12232;	;knapsack	C00024436;	;formula	C16H19NO3
chebi:62011				4-carboxy-2-hydroxymuconate semialdehyde hemiacetal		InChI=1S/C7H6O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2,5,8H,(H,9,10)(H,11,12)	2-hydroxy-2H-pyran-4,6-dicarboxylic acid	2-hydroxy-2-hydropyrone-4,6-dicarboxylic acid	MLOJGZHQNWCBAC-UHFFFAOYSA-N	OC1OC(=CC(=C1)C(O)=O)C(O)=O	186.11890	C7H6O6		chebi:35692	chebi:38131		kegg	C05375;	;formula	C7H6O6
chebi:124372				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		UUINWFIMSXKYJK-CMPWMSKVSA-N	C29H35Cl2N5O4	InChI=1S/C29H35Cl2N5O4/c1-17-13-36(19(3)16-37)29(39)21-7-6-8-24(32-28(38)25-11-18(2)33-35(25)5)27(21)40-26(17)15-34(4)14-20-9-10-22(30)23(31)12-20/h6-12,17,19,26,37H,13-16H2,1-5H3,(H,32,38)/t17-,19-,26+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	588.526		chebi:23697		lincs	LSM-35814;	;formula	C29H35Cl2N5O4
chebi:78786				ascr#1		C[C@H](CCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	daumone	InChI=1S/C13H24O6/c1-8(5-3-4-6-12(16)17)18-13-11(15)7-10(14)9(2)19-13/h8-11,13-15H,3-7H2,1-2H3,(H,16,17)/t8-,9+,10-,11-,13-/m1/s1	(6R)-6-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]heptanoic acid	276.32610	(-)-6R-(3'R,5'R-dihydroxy-6'S-methyltetrahydro-pyran-2'-R-yloxy)heptanoic acid	KBTQMAFDKPKMEJ-UYNYGYNWSA-N	(-)-daumone	(-)-6R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)heptanoic acid	C13H24O6	daumone-1	ascaroside C7		chebi:25384		cas	690991-47-0;	;formula	C13H24O6;	;smid	ascr%231%0D;	;patent	WO2005075491;	;pmid	21594879	20610393	19190963	16119932	23161728	22239548	21600719	22253572	18791072	22701701	19342127	24796965	20151418	21959166	17558398	19381582	15690045	23213209	20422068	23347231	21423575	20135027	22503501	19665885	19496754	22662967	19797623	19940149	17163670;	;reaxys	10093613
chebi:92142				2-[4-oxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)-4-pyrazolyl]methylidene]-2-sulfanylidene-3-thiazolidinyl]ethanesulfonic acid		InChI=1S/C28H23N3O5S3/c32-27-25(38-28(37)30(27)15-16-39(33,34)35)17-22-18-31(23-9-5-2-6-10-23)29-26(22)21-11-13-24(14-12-21)36-19-20-7-3-1-4-8-20/h1-14,17-18H,15-16,19H2,(H,33,34,35)	BKKZXYQHBNATKO-UHFFFAOYSA-N	577.699	C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=NN(C=C3C=C4C(=O)N(C(=S)S4)CCS(=O)(=O)O)C5=CC=CC=C5	C28H23N3O5S3				lincs	LSM-2159;	;formula	C28H23N3O5S3
chebi:23867				dodecenoic acid		C12H22O2	12:1	C12:1	Dodecensaeure	lauroleic acid	dodecenoic acid		chebi:25413	chebi:59202	chebi:59554		cas	1289-45-8;	;pmid	4955727	18565910;	;formula	C12H22O2
chebi:72601				gibberellin A25		[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C(O)=O)C(O)=O	C20H26O6	XOUJCIPAKFLTCI-POPXMCHDSA-N	(1R,4aR,4bR,7R,9aR,10S,10aR)-1-methyl-8-methylenedodecahydro-4aH-7,9a-methanobenzo[a]azulene-1,4a,10-tricarboxylic acid	(1alpha,4aalpha,4bbeta,10beta)-1-methyl-8-methylenegibbane-1,4a,10-tricarboxylic acid	362.41680	InChI=1S/C20H26O6/c1-10-8-19-9-11(10)4-5-12(19)20(17(25)26)7-3-6-18(2,16(23)24)14(20)13(19)15(21)22/h11-14H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/t11-,12-,13-,14-,18-,19+,20-/m1/s1		chebi:20859	chebi:27093		reaxys	2785117;	;metacyc	CPD1F-84;	;formula	C20H26O6;	;pmid	5431589
chebi:98852				(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-N-propyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		535.700	InChI=1S/C30H37N3O4S/c1-6-14-31-29(35)25-18-23-19-33(38(36)30(2,3)4)26(13-15-34)27(23)28(32-25)22-11-7-9-20(16-22)21-10-8-12-24(17-21)37-5/h7-12,16-18,26,34H,6,13-15,19H2,1-5H3,(H,31,35)/t26-,38-/m0/s1	CCCNC(=O)C1=NC(=C2[C@@H](N(CC2=C1)[S@@](=O)C(C)(C)C)CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)OC	JHQAUIJERWBYSS-WTMVGVENSA-N	C30H37N3O4S				lincs	LSM-10231;	;formula	C30H37N3O4S
chebi:131550				N-docosanoyl-14-methylhexadecasphinganine		InChI=1S/C39H79NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-39(43)40-37(35-41)38(42)33-30-27-24-22-21-23-26-29-32-36(3)5-2/h36-38,41-42H,4-35H2,1-3H3,(H,40,43)/t36?,37-,38+/m0/s1	Cer 39:0;3	C39H79NO3	Cer (d17:0;3/22:0)	N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]docosanamide	C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO	PXJCCYYXAUUXRF-GGJINPDOSA-N	610.051		chebi:17761		pmid	23894595;	;formula	C39H79NO3
chebi:66585				lobohedleolide		SORYERHBQFTRIK-AQJYKDKHSA-N	InChI=1S/C20H26O4/c1-13-6-4-8-16(19(21)22)9-5-7-14(2)12-18-17(11-10-13)15(3)20(23)24-18/h6,9,12,17-18H,3-5,7-8,10-11H2,1-2H3,(H,21,22)/b13-6+,14-12+,16-9+/t17-,18-/m0/s1	(3aS,6E,10E,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,9,12,13,15a-decahydrocyclotetradeca[b]furan-10-carboxylic acid	330.41800	[H][C@@]12OC(=O)C(=C)[C@]1([H])CC\\C(C)=C\\CC\\C(=C/CC\\C(C)=C\\2)C(O)=O	C20H26O4		chebi:37581	chebi:25384		cas	81026-38-2;	;pmid	10785433;	;formula	C20H26O4;	;reaxys	4709576
chebi:129751				[(1S,2aS,8bS)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone		420.545	InChI=1S/C26H32N2O3/c1-31-24-14-8-5-11-19(24)15-27-22-16-28(26(30)18-9-3-2-4-10-18)21-13-7-6-12-20(21)25(22)23(27)17-29/h5-8,11-14,18,22-23,25,29H,2-4,9-10,15-17H2,1H3/t22-,23-,25+/m1/s1	COC1=CC=CC=C1CN2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@H]2CO)C(=O)C5CCCCC5	WTXSGWSQTIWVGJ-OYRHQHFDSA-N	C26H32N2O3				lincs	LSM-41302;	;formula	C26H32N2O3
chebi:99246				(4R,7S,8R)-N-(3,5-dimethyl-4-isoxazolyl)-14-[[(3-fluoroanilino)-oxomethyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		596.651	DJGRJRLVSKCCNZ-DFXHWTJYSA-N	InChI=1S/C30H37FN6O6/c1-17-14-37(30(40)34-27-19(3)35-43-20(27)4)18(2)16-42-25-11-10-23(13-24(25)28(38)36(5)15-26(17)41-6)33-29(39)32-22-9-7-8-21(31)12-22/h7-13,17-18,26H,14-16H2,1-6H3,(H,34,40)(H2,32,33,39)/t17-,18+,26-/m0/s1	C30H37FN6O6	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C		chebi:24995		lincs	LSM-10625;	;formula	C30H37FN6O6
chebi:111428				N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methyl-4-oxo-5-thiophen-2-yl-2-thieno[2,3-d]pyrimidinyl)thio]acetamide		C21H17N3O4S3	SOUBHHITTGQVPZ-UHFFFAOYSA-N	CN1C(=O)C2=C(N=C1SCC(=O)NCC3=CC4=C(C=C3)OCO4)SC=C2C5=CC=CS5	471.576	InChI=1S/C21H17N3O4S3/c1-24-20(26)18-13(16-3-2-6-29-16)9-30-19(18)23-21(24)31-10-17(25)22-8-12-4-5-14-15(7-12)28-11-27-14/h2-7,9H,8,10-11H2,1H3,(H,22,25)				lincs	LSM-22884;	;formula	C21H17N3O4S3
chebi:74222				gamma-lactam		gamma-lactams		chebi:24995		formula	
chebi:100052				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]-2-pyridinecarboxamide		InChI=1S/C18H25N3O5/c22-12-16-14(20-18(24)15-3-1-2-6-19-15)5-4-13(26-16)11-17(23)21-7-9-25-10-8-21/h1-3,6,13-14,16,22H,4-5,7-12H2,(H,20,24)/t13-,14+,16+/m1/s1	QWCXAENNPFGWBU-YCPHGPKFSA-N	C18H25N3O5	363.409	C1C[C@@H]([C@@H](O[C@H]1CC(=O)N2CCOCC2)CO)NC(=O)C3=CC=CC=N3				lincs	LSM-11431;	;formula	C18H25N3O5
chebi:46825				6-oxo-6,7-dihydro-1H-purine-2,8-diolate		166.09454	C5H2N4O3	InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-2	LEHOTFFKMJEONL-UHFFFAOYSA-L	6-oxo-6,7-dihydro-1H-purine-2,8-diolate	[O-]c1nc2nc([O-])[nH]c(=O)c2[nH]1		chebi:27216		formula	C5H2N4O3
chebi:110661				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C23H34N4O5S2/c1-6-34(29,30)25-18-7-8-20-19(11-18)23(28)26(4)13-21(31-5)16(2)12-27(17(3)15-32-20)14-22-24-9-10-33-22/h7-11,16-17,21,25H,6,12-15H2,1-5H3/t16-,17+,21+/m1/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C	510.673	C23H34N4O5S2	NVAZGCBIIWIDIP-WWMYMODYSA-N		chebi:24995		lincs	LSM-22106;	;formula	C23H34N4O5S2
chebi:107238				3-acetamidobenzoic acid [2-(2-chlorophenyl)-2-oxoethyl] ester		C17H14ClNO4	CC(=O)NC1=CC=CC(=C1)C(=O)OCC(=O)C2=CC=CC=C2Cl	InChI=1S/C17H14ClNO4/c1-11(20)19-13-6-4-5-12(9-13)17(22)23-10-16(21)14-7-2-3-8-15(14)18/h2-9H,10H2,1H3,(H,19,20)	BXBOJSOQMGHPHX-UHFFFAOYSA-N	331.751		chebi:48470		lincs	LSM-18592;	;formula	C17H14ClNO4
chebi:107884				N-cyclohexyl-N,4-dimethyl-5-thieno[3,2-b]pyrrolecarboxamide		C15H20N2OS	CN1C2=C(C=C1C(=O)N(C)C3CCCCC3)SC=C2	InChI=1S/C15H20N2OS/c1-16(11-6-4-3-5-7-11)15(18)13-10-14-12(17(13)2)8-9-19-14/h8-11H,3-7H2,1-2H3	AKTYXVQVZJLCEL-UHFFFAOYSA-N	276.399				lincs	LSM-19261;	;formula	C15H20N2OS
chebi:30522				hexamethyltungsten		C[W](C)(C)(C)(C)C	274.04712	Hexamethyl tungsten	hexamethyltungsten	[WMe6]	XWAZCLPCQDERBK-UHFFFAOYSA-N	InChI=1S/6CH3.W/h6*1H3;	C6H18W				cas	36133-73-0;	;gmelin	505585;	;molbase	57;	;formula	C6H18W
chebi:82420				1-Chloro-3-nitrobenzene		InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H	157.55400	[O-][N+](=O)c1cccc(Cl)c1	C6H4ClNO2	KMAQZIILEGKYQZ-UHFFFAOYSA-N				cas	121-73-3;	;kegg	C19364;	;formula	C6H4ClNO2
chebi:16362		chebi:12903	chebi:12904	chebi:20898	chebi:12905	chebi:4092		D-aldose		D-Aldose	D-aldoses		chebi:15693		kegg	C00737
chebi:96062				(2R)-2-[(4S,5S)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C27H36N4O4S/c1-20-15-31(21(2)18-32)36(33,34)27-11-10-23(9-8-22-6-4-5-7-22)12-25(27)35-26(20)17-30(3)16-24-13-28-19-29-14-24/h10-14,19-22,26,32H,4-7,15-18H2,1-3H3/t20-,21+,26+/m0/s1	C27H36N4O4S	GVDJVSBPXRZCOM-LZCXECNNSA-N	512.666	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@@H]1CN(C)CC4=CN=CN=C4)[C@H](C)CO		chebi:35618		lincs	LSM-7441;	;formula	C27H36N4O4S
chebi:53725				poly(isobutylene)		(C4H8)n	Poly(2-methylpropene)	PIB	poly(2-methylpropene)	Isobutylene polymer	Poly(2-methyl-1-propene)	Isobutene polymer	Polyisobutene	poly(1,1-dimethylethylene)	2-Methylpropene polymer	butyl rubber				beilstein	8757103	8475528;	;cas	9003-27-4;	;formula	(C4H8)n
chebi:118487				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]urea		VMTZMCYUUHONMK-BZUAXINKSA-N	C19H28N4O5	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)N3CCCCC3	InChI=1S/C19H28N4O5/c1-12-18(13(2)28-22-12)21-19(26)20-15-7-6-14(27-16(15)11-24)10-17(25)23-8-4-3-5-9-23/h6-7,14-16,24H,3-5,8-11H2,1-2H3,(H2,20,21,26)/t14-,15-,16-/m1/s1	392.450				lincs	LSM-29936;	;formula	C19H28N4O5
chebi:62989				chenodeoxycholoyl-CoA(4-)		chenodeoxycholoyl-CoA	C45H70N7O19P3S	InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1	chenodeoxycholoyl-coenzyme A(4-)	[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C	1138.05900	IIWDDMINEZBCTG-RUAADODMSA-J				metacyc	CPD-10556;	;formula	C45H70N7O19P3S
chebi:58379				deacetylipecoside(1+)		deacetylipecoside cation	524.53760	[H][C@]1(C[C@@]2([H])[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH2+]CCc2cc(O)c(O)cc12	MTAVTRZTGFLKSC-MDXCLUIBSA-O	C25H34NO11	(2S,3R,4S)-3-ethenyl-4-{[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl beta-D-glucopyranoside	InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1				formula	C25H34NO11
chebi:113299				1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		ZODITPIVHHGZAH-SVMVAKDDSA-N	488.581	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3OC)N=N2)[C@H](C)CO	InChI=1S/C24H36N6O5/c1-17-12-30(18(2)15-31)23(32)10-7-11-29-13-19(26-27-29)16-35-22(17)14-28(3)24(33)25-20-8-5-6-9-21(20)34-4/h5-6,8-9,13,17-18,22,31H,7,10-12,14-16H2,1-4H3,(H,25,33)/t17-,18+,22-/m0/s1	C24H36N6O5		chebi:24995		lincs	LSM-24710;	;formula	C24H36N6O5
chebi:110763				4-chloro-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		JZMVFBXUMGVJNA-DMPWYTOCSA-N	C23H30ClN3O5S	InChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-21-11-18(26-33(29,30)19-8-5-17(24)6-9-19)7-10-20(21)23(28)27(3)13-22(15)31-4/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16+,22-/m0/s1	496.021	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-22207;	;formula	C23H30ClN3O5S
chebi:122529				N-[(4S,7R,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		475.579	C25H37N3O6	WEZMNWQXUMSVMO-HYFFOGBASA-N	InChI=1S/C25H37N3O6/c1-16-12-28(23(29)15-32-4)17(2)14-34-21-10-9-19(26-24(30)18-7-6-8-18)11-20(21)25(31)27(3)13-22(16)33-5/h9-11,16-18,22H,6-8,12-15H2,1-5H3,(H,26,30)/t16-,17+,22-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC		chebi:24995		lincs	LSM-33972;	;formula	C25H37N3O6
chebi:73986				beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-)		WZXSCLOEBAZOTJ-RDRPKIEGSA-L	2-acetamido-2-deoxy-3-O-beta-D-glucoopyranosyl-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose	InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1	C69H113NO17P2	1290.57950	CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,polycis-undecaprenol(2-)	beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-di-trans,octa-cis-undecaprenol				formula	C69H113NO17P2
chebi:58202				N(6)-methyl-L-lysinium(1+)		InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/p+1/t6-/m0/s1	N(6)-methyl-L-lysinium	(2S)-2-ammonio-6-(methylammonio)hexanoate	PQNASZJZHFPQLE-LURJTMIESA-O	C[NH2+]CCCC[C@H]([NH3+])C([O-])=O	N(6)-methyl-L-lysinium cation	161.22210	(2S)-2-azaniumyl-6-(methylazaniumyl)hexanoate	C7H17N2O2				formula	C7H17N2O2
chebi:58991				2-(p-hydroxyphenyl)glycinamide		WQFROZWIRZWMFE-UHFFFAOYSA-N	2-(4-hydroxyphenyl)glycinamide	2-amino-2-(4-hydroxyphenyl)acetamide	InChI=1S/C8H10N2O2/c9-7(8(10)12)5-1-3-6(11)4-2-5/h1-4,7,11H,9H2,(H2,10,12)	166.17720	NC(C(N)=O)c1ccc(O)cc1	(p-hydroxyphenyl)glycinamide	C8H10N2O2	2-Amino-2-(p-hydroxyphenyl)acetamide	(4-hydroxyphenyl)glycinamide		chebi:22475		beilstein	2833949;	;reaxys	2833949;	;formula	C8H10N2O2
chebi:106298				(2S)-2-[(4R,5S)-8-(2-cyclohexylethynyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCCC3)O[C@@H]1CNC)[C@@H](C)CO	434.594	C23H34N2O4S	PTEAFCJBUOPAHG-KGVIQGDOSA-N	InChI=1S/C23H34N2O4S/c1-17-15-25(18(2)16-26)30(27,28)23-12-11-20(10-9-19-7-5-4-6-8-19)13-21(23)29-22(17)14-24-3/h11-13,17-19,22,24,26H,4-8,14-16H2,1-3H3/t17-,18+,22-/m1/s1		chebi:35618		lincs	LSM-17659;	;formula	C23H34N2O4S
chebi:89283				1,3-Diacetylpropane		C(CCC(C)=O)C(C)=O	128.169	C7H12O2	InChI=1S/C7H12O2/c1-6(8)4-3-5-7(2)9/h3-5H2,1-2H3	VAIFYHGFLAPCON-UHFFFAOYSA-N	heptane-2,6-dione		chebi:17087		hmdb	HMDB29165;	;pmid	9464484;	;formula	C7H12O2
chebi:96110				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester		InChI=1S/C21H37N5O5/c1-15(2)13-31-21(29)24(5)11-19-16(3)9-26(17(4)12-27)20(28)7-6-8-25-10-18(14-30-19)22-23-25/h10,15-17,19,27H,6-9,11-14H2,1-5H3/t16-,17-,19+/m1/s1	C21H37N5O5	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OCC(C)C)N=N2)[C@H](C)CO	439.550	UOJDQXZVAPFQKD-LMMKCTJWSA-N		chebi:24995		lincs	LSM-7489;	;formula	C21H37N5O5
chebi:103723				N-[[(2S,3R)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@H](C)CO	C28H36N4O4	492.611	ZECMXSZSTQYLBY-UMEGOILYSA-N	InChI=1S/C28H36N4O4/c1-19-16-32(20(2)18-33)28(35)24-14-23(22-7-5-4-6-8-22)15-30-27(24)36-25(19)17-31(3)26(34)13-21-9-11-29-12-10-21/h7,9-12,14-15,19-20,25,33H,4-6,8,13,16-18H2,1-3H3/t19-,20-,25-/m1/s1		chebi:35618		lincs	LSM-15067;	;formula	C28H36N4O4
chebi:75098				10-heptadecenoic acid		InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)	GDTXICBNEOEPAZ-UHFFFAOYSA-N	C17H32O2	17:1 n-7	[H]C(CCCCCC)=C([H])CCCCCCCCC(O)=O	heptadec-10-enoic acid	C17:1 n-7	268.43480		chebi:36001		reaxys	7635167;	;formula	C17H32O2
chebi:70672				Boehmenan		712.73840	InChI=1S/C40H40O12/c1-46-33-19-24(7-12-30(33)41)9-15-37(44)50-17-5-6-26-18-28-29(23-51-38(45)16-10-25-8-13-31(42)34(20-25)47-2)39(52-40(28)36(21-26)49-4)27-11-14-32(43)35(22-27)48-3/h7-16,18-22,29,39,41-43H,5-6,17,23H2,1-4H3/b15-9+,16-10+	COc1cc(\\C=C\\C(=O)OCCCc2cc(OC)c3OC(C(COC(=O)\\C=C\\c4ccc(O)c(OC)c4)c3c2)c2ccc(O)c(OC)c2)ccc1O	C40H40O12	OVFZHMPISOASDF-KAVGSWPWSA-N				formula	C40H40O12
chebi:103340				LSM-14684		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NCC4=CC=C(C=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO	C35H42N4O5	GHOSBDATJBJZOG-GQIGMWPISA-N	InChI=1S/C35H42N4O5/c1-23-19-39(24(2)21-40)34(41)33-32(29-12-8-9-13-30(29)38(33)4)28-11-7-6-10-26(28)22-44-31(23)20-37(3)35(42)36-18-25-14-16-27(43-5)17-15-25/h6-17,23-24,31,40H,18-22H2,1-5H3,(H,36,42)/t23-,24-,31+/m1/s1	598.733		chebi:46867		lincs	LSM-14684;	;formula	C35H42N4O5
chebi:6989				Montanin		InChI=1S/C32H48O8/c1-6-7-8-9-10-11-12-13-14-15-30-38-25-23-26-29(18-33,37-26)27(35)31(36)22(16-20(4)24(31)34)32(23,40-30)21(5)17-28(25,39-30)19(2)3/h16,21-23,25-27,33,35-36H,2,6-15,17-18H2,1,3-5H3/t21-,22-,23-,25-,26+,27-,28-,29+,30?,31-,32+/m1/s1	Montanin	560.720	C32H48O8	SNFRINMTRPQQLE-JQWAAABSSA-N	CCCCCCCCCCCC12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]5(O)[C@@H](C=C(C)C5=O)[C@@]4(O1)[C@H](C)C[C@@]3(O2)C(C)=C				cas	66583-55-9;	;kegg	C09135;	;knapsack	C00003455;	;formula	C32H48O8
chebi:63663				10beta,14beta-dihydroxytaxa-4(20),11-dien-5alpha-yl acetate		InChI=1S/C22H34O4/c1-12-9-17(24)16-10-15-13(2)19(26-14(3)23)7-8-22(15,6)11-18(25)20(12)21(16,4)5/h15-19,24-25H,2,7-11H2,1,3-6H3/t15-,16-,17+,18+,19+,22+/m1/s1	10beta,14beta-dihydroxytaxa-4(20),11-dien-5alpha-yl acetate	362.50300	[H][C@@]12C[C@]3([H])C(=C)[C@H](CC[C@@]3(C)C[C@H](O)C(=C(C)C[C@@H]1O)C2(C)C)OC(C)=O	KHXOPJUQEGBFTQ-WDHPPJNLSA-N	C22H34O4				formula	C22H34O4
chebi:25438				mycolic acid		mycolic acids		chebi:35819		wikipedia	Mycolic_acid;	;pmid	9044265	3700601	16341241	6427401	11491525	2777756	2306483	18312856	20875402	20519644	10844652	18770604	1954242	8466947	1748873	3226228
chebi:52268				flavonol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]s		C42H41O20R5	865.76290	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)[C@H](O[C@@H]2O[C@H](COC(=O)\\C=C\\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	a flavonol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]		chebi:22798	chebi:36087		formula	C42H41O20R5
chebi:57398				prostaglandin A1(1-)		InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/p-1/b14-12+/t16-,17-,18+/m0/s1	prostaglandin A1 anion	BGKHCLZFGPIKKU-LDDQNKHRSA-M	C20H31O4	CCCCC[C@H](O)\\C=C\\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O	prostaglandin A1	(13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oate	335.45770		chebi:59326		drugbank	DB06733;	;formula	C20H31O4
chebi:16180		chebi:12484	chebi:7238	chebi:21660		N-acylglycine		102.06880	OC(=O)CNC([*])=O	N-Acylglycine	C3H4NO3R		chebi:51569		kegg	C02055;	;metacyc	CPD-426;	;formula	C3H4NO3R
chebi:80804				Catalpalactone		C15H14O4	InChI=1S/C15H14O4/c1-15(2)8-7-11(14(17)19-15)12-9-5-3-4-6-10(9)13(16)18-12/h3-7,12H,8H2,1-2H3	258.26930	CC1(C)CC=C(C2OC(=O)c3ccccc23)C(=O)O1	GFYSRANGENPXDF-UHFFFAOYSA-N				cas	1585-68-8;	;kegg	C16929;	;formula	C15H14O4
chebi:18224		chebi:6007	chebi:14466		isoeugenol		3-Methoxy-4-hydroxypropenylbenzene	1-Hydroxy-2-methoxy-4-propen-1-ylbenzene	InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3	BJIOGJUNALELMI-UHFFFAOYSA-N	2-methoxy-4-(prop-1-en-1-yl)phenol	4-Hydroxy-3-methoxypropenylbenzene	164.20110	1-Hydroxy-2-methoxy-4-propenylbenzene	C10H12O2	COc1cc(C=CC)ccc1O	Propenylguaiacol	4-Propenylguaiacol	2-Methoxy-4-propenylphenol	isoeugenol	Isoeugenol				wikipedia	Isoeugenol;	;cas	97-54-1;	;kegg	C10469;	;gmelin	2235523;	;formula	C10H12O2;	;beilstein	1909602;	;reaxys	1909602;	;pmid	22686307	23306890	11033063	23047101	23161090	9084914	23391906	17573874	18416757	17698059	21969073	22613214	21989800	23281757	23286982	22827268	23627552	22671430
chebi:70674				erythro-carolignan E		CXFBVHGWTGTGBR-MOLXBTQUSA-N	COc1cc(\\C=C\\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\\C=C\\c3ccc(O)c(OC)c3)[C@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O	730.75370	InChI=1S/C40H42O13/c1-47-33-20-26(7-13-29(33)41)10-17-38(44)51-19-5-6-25-9-16-32(36(22-25)50-4)53-37(40(46)28-12-15-31(43)35(23-28)49-3)24-52-39(45)18-11-27-8-14-30(42)34(21-27)48-2/h7-18,20-23,37,40-43,46H,5-6,19,24H2,1-4H3/b17-10+,18-11+/t37-,40+/m0/s1	C40H42O13				formula	C40H42O13
chebi:46459				[(2R,3S,5S)-2,3,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen phosphate		[(2R,3S,5S)-2,3,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE	[(2R,3S,5S)-2,3,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)	[H]O[C@@]1([H])O[C@](O[H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]([H])(O[H])C1([H])[H]	SJMLCPWMIBHTKX-VAYJURFESA-N	230.10980	InChI=1S/C5H11O8P/c6-3-1-4(7)13-5(3,8)2-12-14(9,10)11/h3-4,6-8H,1-2H2,(H2,9,10,11)/t3-,4-,5+/m0/s1	C5H11O8P				pdbechem	X4A;	;formula	C5H11O8P
chebi:73644				Phe-Pro-Pro		359.41950	F-P-P	N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=O	InChI=1S/C19H25N3O4/c20-14(12-13-6-2-1-3-7-13)17(23)21-10-4-8-15(21)18(24)22-11-5-9-16(22)19(25)26/h1-3,6-7,14-16H,4-5,8-12,20H2,(H,25,26)/t14-,15-,16-/m0/s1	C19H25N3O4	FPP	L-phenylalanyl-L-prolyl-L-proline	ZJPGOXWRFNKIQL-JYJNAYRXSA-N	L-Phe-L-Pro-L-Pro		chebi:47923		reaxys	6877483;	;formula	C19H25N3O4
chebi:2264				7-Hydroxy-(S)-usnate		CUCUKLJLRRAKFN-UHFFFAOYSA-N	344.316	CC(=O)C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)C2(C)C1=O	7-Hydroxy-(S)-usnate	C18H16O7	InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3				kegg	C05153;	;formula	C18H16O7
chebi:27932		chebi:1577	chebi:20108		3-Methoxy-4-hydroxyphenylglycolaldehyde		VISAJVAPYPFKCL-UHFFFAOYSA-N	C9H10O4	COc1cc(ccc1O)C(O)C=O	InChI=1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-5,8,11-12H,1H3	3-Methoxy-4-hydroxyphenylglycolaldehyde	3-methoxy-4-hydroxyphenylglycolaldehyde	182.174		chebi:24387		kegg	C05583;	;formula	C9H10O4
chebi:53013		chebi:41615	chebi:28929	chebi:41345	chebi:23517	chebi:1335		3'-CMP		InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]2O)c(=O)n1	C9H14N3O8P	CYTIDINE-3'-MONOPHOSPHATE	3'-Cytidylic acid	3'-cytidylic acid	3'-CMP	Cytidine 3'-phosphate	323.19650	UOOOPKANIPLQPU-XVFCMESISA-N	Cytidine 3'-monophosphate	Cytidine-3'-Monophosphate		chebi:37018	chebi:23518		pmid	5256413	20602460;	;beilstein	46971;	;pdbechem	C3P;	;kegg	C05822;	;formula	C9H14N3O8P	323.19650;	;cas	63-37-6	84-52-6;	;drugbank	DB01961;	;metacyc	CPD-3711;	;reaxys	46971
chebi:25548				nitrilotriacetate(3-)		MGFYIUFZLHCRTH-UHFFFAOYSA-K	nta(3-)	C6H6NO6	2,2',2''-nitrilotriacetate	[O-]C(=O)CN(CC([O-])=O)CC([O-])=O	InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3	nitrilotriacetic acid ion(3-)	nitrilotriacetate	188.11498		chebi:27092		beilstein	3550639;	;um-bbd_compid	c0557;	;gmelin	50722;	;formula	C6H6NO6;	;cas	28528-44-1
chebi:38817				phthalimide		o-Phthalic imide	1H-isoindole-1,3(2H)-dione	InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)	O=C1NC(=O)c2ccccc12	2-Diazoindan-1,3-dione	147.13084	1,3-Isoindolinedione	1H-Isoindole-1,3(2H)-dione	C8H5NO2	XKJCHHZQLQNZHY-UHFFFAOYSA-N		chebi:82851		wikipedia	Phthalimide;	;beilstein	118522;	;formula	C8H5NO2;	;cas	85-41-6;	;pmid	24171082	16610900;	;reaxys	118522
chebi:85342				1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate)(5-)		(PI(3,5)P2 diC8)	CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC	1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate)	QXHVLVSULWMTCV-DICZBTHZSA-I	InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-25-21(29)23(42-45(31,32)33)20(28)24(22(25)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/p-5/t17-,20-,21-,22-,23-,24+,25-/m1/s1	C25H44O19P3	741.52950	(2R)-2,3-bis(octanoyloxy)propyl (1S,2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonatooxy)cyclohexyl phosphate	Phosphatidylinositol 3,5-bisphosphate diC8		chebi:57923		pmid	12646134;	;formula	C25H44O19P3
chebi:23982				ethanols				chebi:15734		
chebi:118137				N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]ethyl]-3-(1-piperidinyl)propanamide		ZCGNSQNJACZJHF-ACRUOGEOSA-N	InChI=1S/C23H36N4O4/c28-17-21-20(26-23(30)15-18-5-4-10-24-16-18)7-6-19(31-21)8-11-25-22(29)9-14-27-12-2-1-3-13-27/h4-5,10,16,19-21,28H,1-3,6-9,11-15,17H2,(H,25,29)(H,26,30)/t19-,20-,21-/m0/s1	432.557	C23H36N4O4	C1CCN(CC1)CCC(=O)NCC[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)CC3=CN=CC=C3				lincs	LSM-29586;	;formula	C23H36N4O4
chebi:58819				(R,R)-chrysanthemyl diphosphate(3-)		[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methyl diphosphate	311.18530	(R,R)-chrysanthemyl diphosphate	({[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methyl phosphonato}oxy)phosphonate	C10H17O7P2	InChI=1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/p-3/t8-,9-/m1/s1	AORLUAKWVIEOLL-RKDXNWHRSA-K	CC(C)=C[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)C1(C)C				formula	C10H17O7P2
chebi:32761				L-tyrosinate(2-)		N[C@@H](Cc1ccc([O-])cc1)C([O-])=O	L-tyrosine dianion	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2/t8-/m0/s1	C9H9NO3	L-tyrosinate(2-)	L-tyrosinate	179.17270	(2S)-2-amino-3-(4-oxidophenyl)propanoate	OUYCCCASQSFEME-QMMMGPOBSA-L		chebi:32785		beilstein	5339596;	;gmelin	364975;	;reaxys	5339596;	;formula	C9H9NO3
chebi:65590				caseanigrescen C		[H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](OC(C)=O)[C@H](O)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O	C30H42O10	(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-tris(acetyloxy)-9-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl butanoate	InChI=1S/C30H42O10/c1-9-11-24(34)39-21-14-22-27(37-19(6)32)40-28(38-20(7)33)30(22)23(15-21)29(8,13-12-16(3)10-2)17(4)25(35)26(30)36-18(5)31/h10,14,17,21,23,25-28,35H,2-3,9,11-13,15H2,1,4-8H3/t17-,21+,23+,25-,26+,27+,28-,29-,30-/m1/s1	UNPCWLNLKVPHPE-XAOZSVRPSA-N	562.64850		chebi:35681	chebi:50477	chebi:47622	chebi:37407		chemspider	17267178;	;pmid	17315961;	;formula	C30H42O10;	;reaxys	11042050
chebi:104500				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		454.563	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3	POIAECOHAGPJOS-YTZAWJCFSA-N	C25H34N4O4	InChI=1S/C25H34N4O4/c1-17-13-29(14-20-7-6-10-26-12-20)18(2)16-33-23-9-8-21(27-19(3)30)11-22(23)25(31)28(4)15-24(17)32-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,27,30)/t17-,18+,24+/m1/s1		chebi:24995		lincs	LSM-15864;	;formula	C25H34N4O4
chebi:61322				1,3-dimethylimidazolium		1,3-dimethyl-1H-imidazol-3-ium	HVVRUQBMAZRKPJ-UHFFFAOYSA-N	C5H9N2	InChI=1S/C5H9N2/c1-6-3-4-7(2)5-6/h3-5H,1-2H3/q+1	Cn1cc[n+](C)c1	97.13840	[dmim]		chebi:61321		formula	C5H9N2
chebi:62286				2'-deoxyinosine-5'-diphosphate(3-)		C10H11N4O10P2	O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1nc[nH]c2=O	BKUSIKGSPSFQAC-RRKCRQDMSA-K	InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1	deoxyinosine diphosphate	2'-deoxyinosine-5'-diphosphate	409.16270	dIDP(3-)	2'-deoxy-5'-O-[(phosphonatooxy)phosphinato]inosine	dIDP				metacyc	CPD0-2231;	;formula	C10H11N4O10P2
chebi:34597				(3S,5R,6S)-5,6-epoxy-3-hydroxy-5,6-dihydro-12'-apo-beta-caroten-12'-al		InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,24+,25-/m0/s1	C\\C(C=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C	CAXVJDRXJFKYQP-LKODNMENSA-N	(3S,5R,6S)-5,6-epoxy-3-hydroxy-5,6-dihydro-12'-apo-beta-caroten-12'-al	(2E,4E,6E,8E,10E,12E)-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal	382.53570	C25H34O3		chebi:51972		kegg	C14045;	;formula	C25H34O3
chebi:30996				lactosediamine		[H][C@@](O)(CO)[C@@]([H])(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N)[C@]([H])(O)[C@@]([H])(N)C=O	340.32704	LacdiN	InChI=1S/C12H24N2O9/c13-4(1-15)8(19)11(5(18)2-16)23-12-7(14)10(21)9(20)6(3-17)22-12/h1,4-12,16-21H,2-3,13-14H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1	VUALREFPJJODHZ-WELRSGGNSA-N	C12H24N2O9	2-amino-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy-D-glucose	2-amino-2-deoxy-beta-D-galactopyranosyl-(1->4)-D-glucosamine				formula	C12H24N2O9
chebi:34083				\{1-hexadecanoyl-2-[(Z)-octadec-9-enoyl]-sn-glycero-3-phospho\}ethanolamine		C39H76NO8P	1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine		chebi:16038		kegg	C13877;	;formula	C39H76NO8P
chebi:95366				(2S,3R,4S)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)-2-azetidinecarbonitrile		CCCC#CC1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2C#N)S(=O)(=O)C)CO	332.419	COUPNDMEVDHIHS-BRWVUGGUSA-N	C17H20N2O3S	InChI=1S/C17H20N2O3S/c1-3-4-5-6-13-7-9-14(10-8-13)17-15(11-18)19(16(17)12-20)23(2,21)22/h7-10,15-17,20H,3-4,12H2,1-2H3/t15-,16-,17-/m1/s1				lincs	LSM-6745;	;formula	C17H20N2O3S
chebi:48871		chebi:33799	chebi:24136		galactaric acid anion		galactaric acid anions	galactarates	galactarate		chebi:24576		formula	
chebi:70443				polygalacin D2		DSHSDWSTXKYPEQ-UDVDIBAVSA-N	1371.46480	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3OC[C@H](O)[C@H](O)[C@@]3([H])O[C@@H]3O[C@@H](C)[C@]([H])(O[C@@H]4OC[C@@H](O)[C@]([H])(O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3O)[C@@]2(C)CO)[C@@H]1O	C63H102O32	InChI=1S/C63H102O32/c1-24-44(90-50-42(79)45(29(70)20-84-50)91-55-48(81)62(83,22-67)23-86-55)39(76)41(78)51(87-24)93-47-35(72)28(69)19-85-54(47)95-56(82)63-13-12-57(2,3)14-26(63)25-8-9-33-58(4)15-27(68)49(59(5,21-66)32(58)10-11-60(33,6)61(25,7)16-34(63)71)94-53-43(80)46(37(74)31(18-65)89-53)92-52-40(77)38(75)36(73)30(17-64)88-52/h8,24,26-55,64-81,83H,9-23H2,1-7H3/t24-,26-,27-,28-,29+,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48-,49-,50-,51-,52-,53-,54-,55-,58-,59+,60+,61+,62+,63+/m0/s1				pmid	20939516;	;formula	C63H102O32
chebi:95870				(2R,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(2-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		UQYDBQHFUBHFMT-WATLYSKOSA-N	C28H36N4O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO	492.611	InChI=1S/C28H36N4O4/c1-20-16-32(21(2)19-33)27(34)24-14-22(9-12-28(35)10-5-6-11-28)15-30-26(24)36-25(20)18-31(3)17-23-8-4-7-13-29-23/h4,7-8,13-15,20-21,25,33,35H,5-6,10-11,16-19H2,1-3H3/t20-,21-,25-/m0/s1				lincs	LSM-7249;	;formula	C28H36N4O4
chebi:124257				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		C27H34N4O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CNC)[C@H](C)CO	478.584	InChI=1S/C27H34N4O4/c1-17-14-31(18(2)16-32)27(34)22-12-20(9-10-24(22)35-25(17)13-28-3)29-26(33)11-19-15-30(4)23-8-6-5-7-21(19)23/h5-10,12,15,17-18,25,28,32H,11,13-14,16H2,1-4H3,(H,29,33)/t17-,18+,25+/m0/s1	PPWFHLCHCLIHFE-YYULODDRSA-N				lincs	LSM-35699;	;formula	C27H34N4O4
chebi:92870				3-furanyl-[4-[5-(2-furanyl)-2-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone		LRPGMVPQQLBMNE-UHFFFAOYSA-N	C1CN(CCN1C2=CC(=NC3=CC(=NN32)C4=CC=CC=C4)C5=CC=CO5)C(=O)C6=COC=C6	439.467	InChI=1S/C25H21N5O3/c31-25(19-8-14-32-17-19)29-11-9-28(10-12-29)24-16-21(22-7-4-13-33-22)26-23-15-20(27-30(23)24)18-5-2-1-3-6-18/h1-8,13-17H,9-12H2	C25H21N5O3				lincs	LSM-3102;	;formula	C25H21N5O3
chebi:92939				2-[5-[(2,4-dichlorophenyl)methylthio]-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]pyridine		417.313	C1=CC=NC(=C1)C2=NN=C(N2CC3=CC=CO3)SCC4=C(C=C(C=C4)Cl)Cl	InChI=1S/C19H14Cl2N4OS/c20-14-7-6-13(16(21)10-14)12-27-19-24-23-18(17-5-1-2-8-22-17)25(19)11-15-4-3-9-26-15/h1-10H,11-12H2	NRHTZNKUVVSOLR-UHFFFAOYSA-N	C19H14Cl2N4OS				lincs	LSM-3192;	;formula	C19H14Cl2N4OS
chebi:16947		chebi:23321	chebi:42563	chebi:13999		citrate(3-)		cit(3-)	citrate	2-hydroxy-1,2,3-propanetricarboxylic acid, ion(3-)	KRKNYBCHXYNGOX-UHFFFAOYSA-K	CITRATE ANION	2-hydroxy-1,2,3-propanetricarboxylate(3-)	cit	2-hydroxytricarballylate	OC(CC([O-])=O)(CC([O-])=O)C([O-])=O	C6H5O7	189.09970	InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3	2-hydroxypropane-1,2,3-tricarboxylate	2-hydroxy-1,2,3-propanetricarboxylate		chebi:133748	chebi:27092		cas	126-44-3;	;pdbechem	FLC;	;kegg	C00158;	;formula	C6H5O7;	;gmelin	4239;	;beilstein	1884707;	;reaxys	1884707
chebi:95762				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		C29H39N3O5	509.638	InChI=1S/C29H39N3O5/c1-19-16-32(20(2)18-33)29(35)25-14-23(21-10-12-24(36-4)13-11-21)15-30-27(25)37-26(19)17-31(3)28(34)22-8-6-5-7-9-22/h10-15,19-20,22,26,33H,5-9,16-18H2,1-4H3/t19-,20+,26-/m0/s1	BHKYXVBLKIOFCQ-UNVFRBQDSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)C4CCCCC4)[C@H](C)CO				lincs	LSM-7141;	;formula	C29H39N3O5
chebi:66267				5,7,3'-trihydroxy-4',5'-(2'''',2''''-dimethylpyran)-8,2'-di(3-methyl-2-butenyl)-(2S)-flavanone		C30H34O6	(2S)-5,7,8'-trihydroxy-2',2'-dimethyl-7',8-bis(3-methylbut-2-en-1-yl)-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one	CC(C)=CCc1c(O)c2OC(C)(C)C=Cc2cc1[C@@H]1CC(=O)c2c(O)cc(O)c(CC=C(C)C)c2O1	490.58740	InChI=1S/C30H34O6/c1-16(2)7-9-19-21(13-18-11-12-30(5,6)36-28(18)27(19)34)25-15-24(33)26-23(32)14-22(31)20(29(26)35-25)10-8-17(3)4/h7-8,11-14,25,31-32,34H,9-10,15H2,1-6H3/t25-/m0/s1	WHMJSNMIIPVCHC-VWLOTQADSA-N	(2S)-5,7,8'-trihydroxy-2',2'-dimethyl-7',8-bis(3-methyl-2-butenyl)-[2,6'-bi-2H-1-benzopyran]-4(3H)-one		chebi:38739		pmid	15217275;	;formula	C30H34O6;	;reaxys	10044719
chebi:127137				1-[(1R,2aS,8bS)-1-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone		420.502	InChI=1S/C25H28N2O4/c28-16-22-24-19-8-4-5-9-20(19)26(25(30)18-10-12-31-13-11-18)15-21(24)27(22)23(29)14-17-6-2-1-3-7-17/h1-9,18,21-22,24,28H,10-16H2/t21-,22+,24+/m1/s1	QALVRHUHRKABFC-GPXNEJASSA-N	C1COCCC1C(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C52	C25H28N2O4				lincs	LSM-38699;	;formula	C25H28N2O4
chebi:106956				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C32H47N5O6/c1-21(2)34-32(41)36(6)19-29-22(3)18-37(23(4)20-38)31(40)27-17-26(35-30(39)25-12-14-33-15-13-25)10-11-28(27)43-24(5)9-7-8-16-42-29/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H,34,41)(H,35,39)/t22-,23+,24+,29-/m0/s1	C32H47N5O6	597.747	SEDRIVHSDUVLLE-SEAFADMZSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-18310;	;formula	C32H47N5O6
chebi:88679				PI(20:0/16:0)		Phosphatidylinositol(20:0/16:0)	PIno(36:0)	[(2R)-2-(hexadecanoyloxy)-3-(icosanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	1-Arachidonyl-2-palmitoyl-sn-glycero-3-phosphoinositol	UMFZCISVEAONBN-SNXKPFKBSA-N	C45H87O13P	867.140	PIno(20:0/16:0)	InChI=1S/C45H87O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h37,40-45,48-52H,3-36H2,1-2H3,(H,53,54)/t37-,40?,41-,42?,43?,44?,45-/m1/s1	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O	PI(36:0)	1-Eicosanoyl-2-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(36:0)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09866;	;metacyc	Phosphatidylinositols;	;formula	C45H87O13P;	;pmid	20671299
chebi:28817		chebi:25464	chebi:4675	chebi:41713		dodecane		170.33484	CH3-[CH2]10-CH3	Dodekan	Dihexyl	dodecane	CCCCCCCCCCCC	Dodecane	DODECANE	C12H26	InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3	Bihexyl	n-Dodecane	SNRUBQQJIBEYMU-UHFFFAOYSA-N		chebi:18310		wikipedia	Dodecane;	;pdbechem	D12;	;kegg	C08374;	;formula	C12H26;	;lipid_maps_instance	LMFA11000004;	;beilstein	1697175;	;metacyc	CPD-9290;	;knapsack	C00001248;	;reaxys	1697175;	;cas	112-40-3;	;hmdb	HMDB31444;	;gmelin	201408;	;drugbank	DB02771;	;pmid	24493301
chebi:105321				N,N-dimethylcarbamothioic acid O-[4-[2-[(4-chlorophenyl)thio]-1-oxoethyl]-2,6-dimethylphenyl] ester		C19H20ClNO2S2	CC1=CC(=CC(=C1OC(=S)N(C)C)C)C(=O)CSC2=CC=C(C=C2)Cl	XWUXYAJOOMSNKT-UHFFFAOYSA-N	393.953	InChI=1S/C19H20ClNO2S2/c1-12-9-14(10-13(2)18(12)23-19(24)21(3)4)17(22)11-25-16-7-5-15(20)6-8-16/h5-10H,11H2,1-4H3		chebi:76224		lincs	LSM-16684;	;formula	C19H20ClNO2S2
chebi:108615				1-[(2R,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	InChI=1S/C30H35FN4O6S/c1-20-17-35(21(2)19-36)29(37)16-22-15-25(33-30(38)32-24-7-5-4-6-8-24)11-14-27(22)41-28(20)18-34(3)42(39,40)26-12-9-23(31)10-13-26/h4-15,20-21,28,36H,16-19H2,1-3H3,(H2,32,33,38)/t20-,21-,28+/m1/s1	WWNAWZZZIRHUSD-CJYOKPGZSA-N	C30H35FN4O6S	598.688		chebi:35358		lincs	LSM-20015;	;formula	C30H35FN4O6S
chebi:69609				candidoside		ZBXWAYPGKZDHIB-UPJKVGRYSA-N	InChI=1S/C52H86O21/c1-47(2)14-15-52(22-55)24(16-47)23-8-9-30-49(5)12-11-32(48(3,4)29(49)10-13-50(30,6)51(23,7)17-31(52)57)71-45-41(73-44-40(65)37(62)34(59)26(18-53)68-44)36(61)28(21-67-45)70-46-42(38(63)35(60)27(19-54)69-46)72-43-39(64)33(58)25(56)20-66-43/h8,24-46,53-65H,9-22H2,1-7H3/t24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50+,51+,52+/m0/s1	1047.22660	(3beta,16alpha)-16,28-dihydroxyolean-12-en-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside	CC1(C)CC[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1	C52H86O21				cba	327739;	;pmid	21928797;	;formula	C52H86O21;	;reaxys	11116361
chebi:36008				cis-stilbene		cis-diphenylethene	(Z)-(1,2-ethenediyl)-1,1-bisbenzene	1,1'-[(1Z)-ethene-1,2-diyl]dibenzene	1,1'-(Z)-ethene-1,2-diyldibenzene	cis-1,2-diphenylethylene	180.24508	(Z)-stilbene	cis-stilbene	[(Z)-2-phenylethenyl]benzene	PJANXHGTPQOBST-QXMHVHEDSA-N	c1ccc(cc1)\\C=C/c1ccccc1	C14H12	(Z)-1,2-diphenylethylene	(Z)-1,1'-(1,2-ethenediyl)bisbenzene	InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11-		chebi:26775		cas	645-49-8;	;beilstein	1616739;	;gmelin	4380;	;formula	C14H12
chebi:82349				Niridazole		214.20200	RDXLYGJSWZYTFJ-UHFFFAOYSA-N	[O-][N+](=O)c1cnc(s1)N1CCNC1=O	InChI=1S/C6H6N4O3S/c11-5-7-1-2-9(5)6-8-3-4(14-6)10(12)13/h3H,1-2H2,(H,7,11)	C6H6N4O3S				cas	61-57-4;	;lincs	LSM-3174;	;kegg	D05170	C19268;	;formula	C6H6N4O3S
chebi:52602				ganglioside GP1c		[C@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@H](O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)CO)O)[H])(O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H]([C@H](O[C@@H]5[C@H](O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@H](O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]8(O[C@]([C@@H]([C@H](C8)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O)CO)O)[H])C(O)=O)[C@H]([C@H](O[C@@H]9[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]9O)O)CO)O[C@@H]5CO)O)O[C@H](CO)[C@@H]4O)NC(C)=O)CO)O)C(O)=O	2472.385	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	C100H164N7O63R	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside		chebi:36543		pmid	1384262;	;formula	C100H164N7O63R
chebi:57298				ent-7alpha-hydroxykaur-16-en-19-oate		InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20+/m1/s1	[H][C@]12C[C@H](O)[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C([O-])=O)C(=C)C4	C20H29O3	ent-7alpha-hydroxykaur-16-en-19-oate	317.44250	KMLXVEXJZSTMBV-YDIYEOSVSA-M		chebi:35757		metacyc	CPD1F-136;	;formula	C20H29O3
chebi:120849				4,6-bis(1-pyrrolidinyl)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine		C18H21F3N6	C1CCN(C1)C2=NC(=NC(=N2)NC3=CC=CC(=C3)C(F)(F)F)N4CCCC4	QXTGQRFFBXWBTN-UHFFFAOYSA-N	378.395	InChI=1S/C18H21F3N6/c19-18(20,21)13-6-5-7-14(12-13)22-15-23-16(26-8-1-2-9-26)25-17(24-15)27-10-3-4-11-27/h5-7,12H,1-4,8-11H2,(H,22,23,24,25)				lincs	LSM-32292;	;formula	C18H21F3N6
chebi:121181				2-[[sulfanylidene-[[2,2,2-trichloro-1-[[(2-nitrophenyl)-oxomethyl]amino]ethyl]amino]methyl]amino]benzoic acid		LHCKTMKYCCLGFF-UHFFFAOYSA-N	C17H13Cl3N4O5S	InChI=1S/C17H13Cl3N4O5S/c18-17(19,20)15(22-13(25)10-6-2-4-8-12(10)24(28)29)23-16(30)21-11-7-3-1-5-9(11)14(26)27/h1-8,15H,(H,22,25)(H,26,27)(H2,21,23,30)	C1=CC=C(C(=C1)C(=O)O)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=CC=C2[N+](=O)[O-]	491.734				lincs	LSM-32624;	;formula	C17H13Cl3N4O5S
chebi:92129				1-[4-[(5-bromo-2-pyridinyl)-[(4-chlorophenyl)methyl]amino]butyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea		C1=CC(=CC=C1CN(CCCCNC(=S)NCCCC2=CN=CN2)C3=NC=C(C=C3)Br)Cl	C23H28BrClN6S	InChI=1S/C23H28BrClN6S/c24-19-7-10-22(29-14-19)31(16-18-5-8-20(25)9-6-18)13-2-1-11-27-23(32)28-12-3-4-21-15-26-17-30-21/h5-10,14-15,17H,1-4,11-13,16H2,(H,26,30)(H2,27,28,32)	ISTWZTLJICEOOO-UHFFFAOYSA-N	535.932				lincs	LSM-2136;	;formula	C23H28BrClN6S
chebi:69243				Pyridinopyrone B		SQIDDVNMQFWMLQ-GOZIZPNMSA-N	335.397	4-methoxy-3-methyl-6-[(1E,3E,5E,7E)-5-methyl-8-pyridin-3-ylocta-1,3,5,7-tetraenyl]pyran-2-one	InChI=1S/C21H21NO3/c1-16(9-6-10-18-11-7-13-22-15-18)8-4-5-12-19-14-20(24-3)17(2)21(23)25-19/h4-15H,1-3H3/b8-4+,10-6+,12-5+,16-9+	C21H21NO3	C=1N=CC(/C=C/C=C(/C=C/C=C/C=2OC(C(=C(C2)OC)C)=O)\\C)=CC1		chebi:75885		pmid	21751787;	;formula	C21H21NO3
chebi:115421				N-[(4R,7S,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C24H35N3O5/c1-15-12-27(23(29)10-18-6-7-18)16(2)14-32-21-9-8-19(25-17(3)28)11-20(21)24(30)26(4)13-22(15)31-5/h8-9,11,15-16,18,22H,6-7,10,12-14H2,1-5H3,(H,25,28)/t15-,16+,22-/m0/s1	C24H35N3O5	445.553	OTCOGNWSMBTRMR-DMPWYTOCSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3		chebi:24995		lincs	LSM-26878;	;formula	C24H35N3O5
chebi:50569				isobutyl acetate		2-methyl-1-propyl acetate	C6H12O2	InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3	Isobutylacetat	acetate d'isobutyle	GJRQTCIYDGXPES-UHFFFAOYSA-N	beta-methylpropyl ethanoate	2-methylpropyl acetate	acetic acid, isobutyl ester	isobutyl acetate	isobutyl ethanoate	Essigsaeureisobutylester	Isobutylazetat	116.15828	CC(C)COC(C)=O	i-butyl acetate	acetic acid, 2-methylpropyl ester	2-methylpropyl ethanoate		chebi:47622		wikipedia	Isobutyl_acetate;	;beilstein	1741909;	;formula	C6H12O2;	;gmelin	101394;	;cas	110-19-0;	;reaxys	1741909
chebi:74357				S-methyl methanethiosulfonate		C2H6O2S2	126.19800	S-methyl methanesulfonothioate	methyl methanethiolsulfonate	XYONNSVDNIRXKZ-UHFFFAOYSA-N	InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3	CSS(C)(=O)=O				cas	2949-92-0;	;reaxys	1446059;	;formula	C2H6O2S2
chebi:96584				N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)CN4CCOCC4)[C@H](C)CO	498.576	KCOGFDLBSVUITM-NJNPRVFISA-N	C25H34N6O5	InChI=1S/C25H34N6O5/c1-17-12-31(18(2)15-32)25(34)21-8-19(20-9-26-16-27-10-20)11-28-24(21)36-22(17)13-29(3)23(33)14-30-4-6-35-7-5-30/h8-11,16-18,22,32H,4-7,12-15H2,1-3H3/t17-,18+,22+/m0/s1				lincs	LSM-7963;	;formula	C25H34N6O5
chebi:103301				LSM-14645		C27H33FN4O4	496.575	CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3C(=O)C4=CC=CC=C4F)CN2C1=O)CO)C(=O)NCCCN(C)C	InChI=1S/C27H33FN4O4/c1-4-8-17-11-12-21-24-23(25(34)29-13-7-14-30(2)3)19(16-33)22(15-31(21)26(17)35)32(24)27(36)18-9-5-6-10-20(18)28/h4-6,8-12,19,22-24,33H,7,13-16H2,1-3H3,(H,29,34)/t19-,22-,23+,24+/m1/s1	ZXRDMZYXGOPOHF-JFTIXFDTSA-N				lincs	LSM-14645;	;formula	C27H33FN4O4
chebi:47749				ethyl (2R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylate		ethyl (2R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylate	InChI=1S/C28H33ClN4O4S/c1-2-37-28(34)27-20-33(38(35,36)26-6-4-22-17-24(29)5-3-23(22)18-26)16-15-32(27)19-21-9-13-31(14-10-21)25-7-11-30-12-8-25/h3-8,11-12,17-18,21,27H,2,9-10,13-16,19-20H2,1H3/t27-/m1/s1	C28H33ClN4O4S	4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXYLIC ACID ETHYL ESTER	557.10488	KTOZABIXRDAUJO-HHHXNRCGSA-N	[H]c1nc([H])c([H])c(c1[H])N1C([H])([H])C([H])([H])C([H])(C([H])([H])N2C([H])([H])C([H])([H])N(C([H])([H])[C@]2([H])C(=O)OC([H])([H])C([H])([H])[H])S(=O)(=O)c2c([H])c([H])c3c([H])c(Cl)c([H])c([H])c3c2[H])C([H])([H])C1([H])[H]		chebi:46918	chebi:46922		pdbechem	XMH;	;formula	C28H33ClN4O4S
chebi:75481				Ins-1-P-Cer-A 44:0(1-)		921.29496	IPC-A 44:0(1-)	inositol-P-ceramide A 44:0(1-)	O[C@H](C[*])[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C[*]	C50H99NO11P		chebi:74503		formula	C50H99NO11P
chebi:59734				tosylmalonate ester		toluene-p-sulfonylmalonate	p-tolylsulfonylmalonate ester	p-tolylsulfonylmalonates	tosylmalonate	toluene-p-sulfonylmalonate esters	toluene-p-sulfonylmalonate ester	p-tolylsulfonylmalonate	tosylmalonates	tosylmalonate esters	p-tolylsulfonylmalonate esters	toluene-p-sulfonylmalonates		chebi:38083		
chebi:67172				(R)-3-amino-3-phenylpropanoic acid		(3R)-3-amino-3-phenylpropanoic acid	InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1	UJOYFRCOTPUKAK-MRVPVSSYSA-N	C9H11NO2	165.18910	(R)-beta-phenylalanine	N[C@H](CC(O)=O)c1ccccc1		chebi:68528		reaxys	2087717;	;formula	C9H11NO2
chebi:33867				idonates				chebi:33760		
chebi:106328				N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		MIBYCFWLJSOUAV-LZCXECNNSA-N	564.717	InChI=1S/C27H36N2O7S2/c1-6-7-8-10-22-13-14-27-25(15-22)36-26(20(2)17-29(21(3)19-30)38(27,33)34)18-28(4)37(31,32)24-12-9-11-23(16-24)35-5/h9,11-16,20-21,26,30H,6-7,17-19H2,1-5H3/t20-,21+,26+/m0/s1	C27H36N2O7S2	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)C)[C@H](C)CO		chebi:35358		lincs	LSM-17688;	;formula	C27H36N2O7S2
chebi:118178				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]acetamide		441.478	C23H27N3O6	InChI=1S/C23H27N3O6/c27-13-21-18(26-23(29)9-15-2-1-7-24-11-15)5-4-17(32-21)10-22(28)25-12-16-3-6-19-20(8-16)31-14-30-19/h1-3,6-8,11,17-18,21,27H,4-5,9-10,12-14H2,(H,25,28)(H,26,29)/t17-,18+,21-/m1/s1	SPUVHZZOUOXYGN-LVCYWYKZSA-N	C1C[C@@H]([C@H](O[C@H]1CC(=O)NCC2=CC3=C(C=C2)OCO3)CO)NC(=O)CC4=CN=CC=C4				lincs	LSM-29627;	;formula	C23H27N3O6
chebi:8286				Pollinastanol		C28H48O	400.681	HXQRIQXPGMPSRW-WVVGHYSUSA-N	InChI=1S/C28H48O/c1-19(2)7-6-8-20(3)23-12-13-26(5)24-10-9-21-17-22(29)11-14-27(21)18-28(24,27)16-15-25(23,26)4/h19-24,29H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,25-,26+,27-,28+/m1/s1	CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]44C[C@@]34CC[C@]12C	Pollinastanol		chebi:36836		cas	1912-66-9;	;kegg	C08833;	;knapsack	C00003665;	;formula	C28H48O
chebi:2456				Acyl-D-Ala-D-Ala		C7H11N2O4R	187.174	Acyl-D-Ala-D-Ala	C[C@@H](NC(=O)[C@@H](C)NC([*])=O)C(O)=O				kegg	C11757;	;formula	C7H11N2O4R
chebi:47414				(Z)-3',5'-dibromo-2',4,4',6'-tetrahydroxyaurone		444.02800	BRPKBUNFOZFULQ-SGAXSIHGSA-N	InChI=1S/C15H8Br2O6/c16-7-1-5(13(20)12(17)14(7)21)2-10-15(22)11-8(19)3-6(18)4-9(11)23-10/h1-4,18-21H/b10-2-	(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3(2H)-one	C15H8Br2O6	Oc1cc2O\\C(=C/c3cc(Br)c(O)c(Br)c3O)C(=O)c2c(O)c1		chebi:37147		pdbechem	FL9;	;formula	C15H8Br2O6
chebi:64823				2,3-dimethylbenzoic acid		RIZUCYSQUWMQLX-UHFFFAOYSA-N	Hemellitic acid	C9H10O2	Cc1cccc(C(O)=O)c1C	150.17450	2,3-dimethylbenzoic acid	2,3-dimethylbenzenecarboxylic acid	InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)		chebi:64810		cas	603-79-2;	;reaxys	971590;	;formula	C9H10O2
chebi:65188				9-deoxy-9-acetamido-N-acetyl-alpha-neuraminic acid		5,9-diacetamido-3,5,9-trideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid	9NAcNeu5Acalpha	InChI=1S/C13H22N2O9/c1-5(16)14-4-8(19)10(20)11-9(15-6(2)17)7(18)3-13(23,24-11)12(21)22/h7-11,18-20,23H,3-4H2,1-2H3,(H,14,16)(H,15,17)(H,21,22)/t7-,8+,9+,10+,11+,13+/m0/s1	[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CNC(C)=O	9-deoxy-9-(acetylamino)-N-acetyl-alpha-neuraminic acid	350.32180	C13H22N2O9	VOVFDZJABRGWTQ-CTAKWSDESA-N		chebi:21622		pmid	19443021;	;formula	C13H22N2O9
chebi:108704				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea		580.697	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@@H](C)CO	C30H36N4O6S	InChI=1S/C30H36N4O6S/c1-20-13-15-24(16-14-20)41(38,39)33(4)18-27-21(2)17-34(22(3)19-35)29(36)25-11-8-12-26(28(25)40-27)32-30(37)31-23-9-6-5-7-10-23/h5-16,21-22,27,35H,17-19H2,1-4H3,(H2,31,32,37)/t21-,22+,27+/m1/s1	KABIQBXSOPPDGJ-VHSZZVNMSA-N		chebi:35358		lincs	LSM-20103;	;formula	C30H36N4O6S
chebi:9699				Tridec-1-ene-3,5,7,9,11-pentayne		KKBHBCOJHHCOCL-UHFFFAOYSA-N	InChI=1S/C13H6/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1H2,2H3	1-Tridecene-3,5,7,9,11-pentayne	C13H6	162.187	CC#CC#CC#CC#CC#CC=C	Tridec-1-ene-3,5,7,9,11-pentayne		chebi:59831		cas	2060-59-5;	;kegg	C08464;	;knapsack	C00001298;	;formula	C13H6
chebi:124203				1-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		C26H35FN4O6S	YHAGKJIQSXBQKF-IUKKYPGJSA-N	550.645	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO	InChI=1S/C26H35FN4O6S/c1-16(2)28-26(34)29-22-8-6-7-21-24(22)37-23(17(3)13-31(25(21)33)18(4)15-32)14-30(5)38(35,36)20-11-9-19(27)10-12-20/h6-12,16-18,23,32H,13-15H2,1-5H3,(H2,28,29,34)/t17-,18-,23+/m0/s1		chebi:35358		lincs	LSM-35645;	;formula	C26H35FN4O6S
chebi:82098				Chlorbicyclen		FUZORIOHZSVKAW-UHFFFAOYSA-N	C9H6Cl8	InChI=1S/C9H6Cl8/c10-1-3-4(2-11)8(15)6(13)5(12)7(3,14)9(8,16)17/h3-4H,1-2H2	397.76800	ClCC1C(CCl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl				cas	2550-75-6;	;kegg	C18959;	;formula	C9H6Cl8
chebi:111265				1-[amino-[(4-methyl-2-quinazolinyl)amino]methylidene]-3-cyclohexylurea		C17H22N6O	InChI=1S/C17H22N6O/c1-11-13-9-5-6-10-14(13)21-16(19-11)22-15(18)23-17(24)20-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3,(H4,18,19,20,21,22,23,24)	UIMLXGUORUFPOZ-UHFFFAOYSA-N	CC1=NC(=NC2=CC=CC=C12)NC(=NC(=O)NC3CCCCC3)N	326.397				lincs	LSM-22721;	;formula	C17H22N6O
chebi:67006				N-(octadecanoyl)-4-hydroxyeicosasphinganine		N-(stearoyl)-4-hydroxyicosasphinganine	N-(stearoyl)-4-hydroxyeicosasphinganine	N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]octadecanamide	N-octadecanoyl-C20-phytosphingosine	612.02230	C38H77NO4	Cer(t20:0/18:0)	NLTYFOOPVAINTQ-BEAALGTASA-N	InChI=1S/C38H77NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,38,40-41,43H,3-34H2,1-2H3,(H,39,42)/t35-,36+,38-/m0/s1	N-[(2S,3S,4R)-1,3,4-trihydroxyeicosan-2-yl]octadecanamide	N-stearoyl-C20-phytosphingosine	PHC-B 20:0/18:0	N-(octadecanoyl)-4R-hydroxy-eicosasphinganine	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC	N-(octadecanoyl)-4-hydroxyicosasphinganine		chebi:71985		formula	C38H77NO4;	;lipid_maps_instance	LMSP02030010
chebi:59904				7,8-didemethyl-8-hydroxy-5-deazariboflavin(1-)		YUTUUCYDXGWRNU-XQQFMLRXSA-M	7,8-didemethyl-8-hydroxy-5-deazariboflavin	C16H16N3O7	InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20,22-24H,5-6H2,(H2,17,18,21,25,26)/p-1/t11-,12+,13-/m0/s1	7,8-didemethyl-8-hydroxy-5-deazariboflavin-3-ide	1-deoxy-1-(8-hydroxy-2,4-dioxo-2H-pyrimido[4,5-b]quinolin-3-id-10(4H)-yl)-D-ribitol	OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O	362.31410	7,8-didemethyl-8-hydroxy-5-deazariboflavin anion				formula	C16H16N3O7
chebi:73083				(7,8-dihydropterin-6-yl)methyl diphosphate		7,8-Dihydropterin pyrophosphate	355.13850	C7H11N5O8P2	InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)	Diphosphoric acid mono((2-amino-1,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl) ester	6-hydroxymethyldihydropterin diphosphate	(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl trihydrogen diphosphate	FCQGJGLSOWZZON-UHFFFAOYSA-N	2-amino-4-oxo-6-hydroxymethyl-3,4,7,8-tetrahydropterin diphosphate	Nc1nc2NCC(COP(O)(=O)OP(O)(O)=O)=Nc2c(=O)[nH]1				kegg	C04807;	;formula	C7H11N5O8P2;	;cas	3545-84-4;	;metacyc	DIHYDROPTERIN-CH2OH-PP;	;reaxys	1187493;	;pmid	10426953
chebi:29538				Avermectin B1b aglycone		CC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(C)\\[C@@H](O)[C@@H](C)\\C=C\\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C	IVLVHFFFOVKPKM-XMGCMGKSSA-N	570.715	InChI=1S/C33H46O8/c1-18(2)29-21(5)12-13-32(41-29)16-25-15-24(40-32)11-10-20(4)27(34)19(3)8-7-9-23-17-38-30-28(35)22(6)14-26(31(36)39-25)33(23,30)37/h7-10,12-14,18-19,21,24-30,34-35,37H,11,15-17H2,1-6H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27-,28+,29+,30+,32+,33+/m0/s1	C33H46O8	Avermectin B1b aglycone				kegg	C11963;	;formula	C33H46O8
chebi:87577				(S)-pydiflumetofen		DGOAXBPOVUPPEB-QMMMGPOBSA-N	InChI=1S/C16H16Cl3F2N3O2/c1-8(4-10-12(18)5-9(17)6-13(10)19)24(26-3)16(25)11-7-23(2)22-14(11)15(20)21/h5-8,15H,4H2,1-3H3/t8-/m0/s1	C16H16Cl3F2N3O2	426.67300	3-(difluoromethyl)-N-methoxy-1-methyl-N-[(2S)-1-(2,4,6-trichlorophenyl)propan-2-yl]-1H-pyrazole-4-carboxamide	CON([C@@H](C)Cc1c(Cl)cc(Cl)cc1Cl)C(=O)c1cn(C)nc1C(F)F		chebi:87576		reaxys	27683012;	;formula	C16H16Cl3F2N3O2
chebi:34256				2-Acetamido-6H-dibenzo[b,d]pyran-6-one		C15H11NO3	253.253	CC(=O)Nc1ccc2oc(=O)c3ccccc3c2c1	RCYCXZHAYRTYPO-UHFFFAOYSA-N	2-Acetamido-6H-dibenzo[b,d]pyran-6-one	InChI=1S/C15H11NO3/c1-9(17)16-10-6-7-14-13(8-10)11-4-2-3-5-12(11)15(18)19-14/h2-8H,1H3,(H,16,17)				cas	5096-19-5;	;kegg	C14620;	;formula	C15H11NO3
chebi:108801				N-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3CC3)[C@@H](C)CO	OWJOIEFDHRCHNY-PNLZDCPESA-N	499.567	InChI=1S/C25H36F3N3O4/c1-16-12-31(17(2)15-32)24(34)11-19-10-20(29-23(33)8-9-25(26,27)28)6-7-21(19)35-22(16)14-30(3)13-18-4-5-18/h6-7,10,16-18,22,32H,4-5,8-9,11-15H2,1-3H3,(H,29,33)/t16-,17-,22+/m0/s1	C25H36F3N3O4				lincs	LSM-20200;	;formula	C25H36F3N3O4
chebi:97517				2-[(2R,4aS,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-naphthalen-1-ylacetamide		CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CC(=O)NC5=CC=CC6=CC=CC=C65	InChI=1S/C32H30FN3O6S/c1-36-28-15-12-23(18-31(37)34-27-8-4-6-20-5-2-3-7-25(20)27)42-30(28)19-41-29-16-11-22(17-26(29)32(36)38)35-43(39,40)24-13-9-21(33)10-14-24/h2-11,13-14,16-17,23,28,30,35H,12,15,18-19H2,1H3,(H,34,37)/t23-,28+,30-/m1/s1	C32H30FN3O6S	603.663	SDHHLQUBHWDCOR-ACHDSSIZSA-N				lincs	LSM-8896;	;formula	C32H30FN3O6S
chebi:28444		chebi:25245	chebi:6850		methyl 2-diazo-2-acetamidohexanoate		methyl 2-diazoacetamidohexanoate	C9H16N3O3	Methyl 2-diazoacetamidohexanoate	CCCCC(NC(C)=O)([N+]#N)C(=O)OC	214.242	RTAWYPPHIMOINL-UHFFFAOYSA-O	InChI=1S/C9H15N3O3/c1-4-5-6-9(12-10,8(14)15-3)11-7(2)13/h4-6H2,1-3H3/p+1		chebi:4986		kegg	C04130;	;formula	C9H16N3O3
chebi:80954				Sceptrin		YPZNLFZLPZWWAD-GWIYSAMLSA-N	Nc1ncc([nH]1)[C@H]1[C@H](CNC(=O)c2cc(Br)c[nH]2)[C@@H](CNC(=O)c2cc(Br)c[nH]2)[C@@H]1c1cnc(N)[nH]1	C22H24Br2N10O2	620.30000	InChI=1S/C22H24Br2N10O2/c23-9-1-13(27-3-9)19(35)29-5-11-12(6-30-20(36)14-2-10(24)4-28-14)18(16-8-32-22(26)34-16)17(11)15-7-31-21(25)33-15/h1-4,7-8,11-12,17-18,27-28H,5-6H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)/t11-,12-,17-,18-/m1/s1		chebi:37622		cas	79638-16-7;	;kegg	C17166;	;formula	C22H24Br2N10O2
chebi:51212				penicillanic acid ester		penicillanic acid ester		chebi:35992		formula	
chebi:124721				1-[(2S,3R,6R)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(4-methoxyphenyl)urea		C22H28FN3O6S	COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3F	481.540	InChI=1S/C22H28FN3O6S/c1-31-16-8-6-15(7-9-16)25-22(28)26-19-11-10-17(32-20(19)14-27)12-13-24-33(29,30)21-5-3-2-4-18(21)23/h2-9,17,19-20,24,27H,10-14H2,1H3,(H2,25,26,28)/t17-,19-,20-/m1/s1	PKTGHWVQYHZFBO-MISYRCLQSA-N				lincs	LSM-36163;	;formula	C22H28FN3O6S
chebi:103247				LSM-14591		InChI=1S/C26H32N6O4/c1-2-5-16-8-9-21-22-19(13-31(21)25(16)35)20(14-33)23(24(34)28-12-18-10-11-27-15-29-18)32(22)26(36)30-17-6-3-4-7-17/h2,5,8-11,15,17,19-20,22-23,33H,3-4,6-7,12-14H2,1H3,(H,28,34)(H,30,36)/t19-,20-,22+,23-/m0/s1	492.571	CC=CC1=CC=C2[C@H]3[C@@H](CN2C1=O)[C@@H]([C@H](N3C(=O)NC4CCCC4)C(=O)NCC5=NC=NC=C5)CO	NIAAUHDJHRCSBO-RLBLXZPPSA-N	C26H32N6O4		chebi:22475		lincs	LSM-14591;	;formula	C26H32N6O4
chebi:96786				(8S,9R)-9-[(dimethylamino)methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C17H31N5O3/c1-13-9-21(14(2)11-23)17(24)6-5-7-22-15(8-18-19-22)12-25-16(13)10-20(3)4/h8,13-14,16,23H,5-7,9-12H2,1-4H3/t13-,14-,16-/m0/s1	PFQPPSPXSKCUPO-DZKIICNBSA-N	353.460	C17H31N5O3	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C)[C@@H](C)CO		chebi:24995		lincs	LSM-8165;	;formula	C17H31N5O3
chebi:124829				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		453.554	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	InChI=1S/C21H31N3O6S/c1-13-10-24(14(2)12-25)21(27)17-9-16(22-20(26)15-5-6-15)7-8-18(17)30-19(13)11-23(3)31(4,28)29/h7-9,13-15,19,25H,5-6,10-12H2,1-4H3,(H,22,26)/t13-,14-,19+/m1/s1	C21H31N3O6S	OHAXUYHLYADXFI-LPMFXHHGSA-N				lincs	LSM-36271;	;formula	C21H31N3O6S
chebi:130043				(6S,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		VNKVSVFDGMBXSL-FUPPJEDESA-N	C24H31N3O3	409.522	CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4CCCC4	InChI=1S/C24H31N3O3/c1-16(2)7-8-17-9-11-18(12-10-17)23-20-13-26(14-22(29)27(20)21(23)15-28)24(30)25-19-5-3-4-6-19/h9-12,16,19-21,23,28H,3-6,13-15H2,1-2H3,(H,25,30)/t20-,21+,23-/m1/s1				lincs	LSM-41594;	;formula	C24H31N3O3
chebi:121380				5-[[2-[(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methylidene]-2-sulfanylidene-4-imidazolidinone		BJGFRUXVBYNCNU-UHFFFAOYSA-N	CC1=NO[N+](=C1COC2=CC=CC=C2C=C3C(=O)NC(=S)N3)[O-]	InChI=1S/C14H12N4O4S/c1-8-11(18(20)22-17-8)7-21-12-5-3-2-4-9(12)6-10-13(19)16-14(23)15-10/h2-6H,7H2,1H3,(H2,15,16,19,23)	332.336	C14H12N4O4S				lincs	LSM-32823;	;formula	C14H12N4O4S
chebi:118035				4-chloro-N-[(2R,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		C1CCC(C1)(C2=CN(N=N2)CC[C@H]3CC[C@H]([C@@H](O3)CO)NS(=O)(=O)C4=CC=C(C=C4)Cl)O	SNSIFAOUIDJYAO-QRQLOZEOSA-N	484.999	C21H29ClN4O5S	InChI=1S/C21H29ClN4O5S/c22-15-3-6-17(7-4-15)32(29,30)24-18-8-5-16(31-19(18)14-27)9-12-26-13-20(23-25-26)21(28)10-1-2-11-21/h3-4,6-7,13,16,18-19,24,27-28H,1-2,5,8-12,14H2/t16-,18-,19+/m1/s1				lincs	LSM-29484;	;formula	C21H29ClN4O5S
chebi:124153				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		524.610	InChI=1S/C28H36N4O6/c1-17-14-32(18(2)16-33)27(35)23-13-21(29-26(34)19-5-6-19)9-12-24(23)38-25(17)15-31(3)28(36)30-20-7-10-22(37-4)11-8-20/h7-13,17-19,25,33H,5-6,14-16H2,1-4H3,(H,29,34)(H,30,36)/t17-,18-,25-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	KFKIQILHOYPHKH-RPPIVITFSA-N	C28H36N4O6				lincs	LSM-35595;	;formula	C28H36N4O6
chebi:8378				prednisolone		metacortandralone	11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione	C21H28O5	360.44400	1,4-pregnadiene-11beta,17alpha,21-triol-3,20-dione	1,4-pregnadiene-3,20-dione-11beta,17alpha,21-triol	hydroretrocortine	[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO	OIGNJSKKLXVSLS-VWUMJDOOSA-N	Delta(1)-hydrocortisone	prednisolona	prednisolone	(11beta)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione	prednisolonum	3,20-dioxo-11beta,17alpha,21-trihydroxy-1,4-pregnadiene	Delta(1)-dehydrocortisol	Delta(1)-dehydrohydrocortisone	InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1		chebi:77166	chebi:36885		wikipedia	Prednisolone;	;beilstein	1354103;	;kegg	C07369	D00472;	;hmdb	HMDB14998;	;formula	C21H28O5;	;cas	50-24-8;	;drugbank	DB00860;	;pmid	24392764	23625982	11294518;	;reaxys	1354103
chebi:83214				desferrialbomycin delta2(3-)		N(5)-acetyl-N(5)-oxido-L-ornithyl-N(5)-acetyl-N(5)-oxido-L-ornithyl-N(5)-acetyl-N(5)-oxido-L-ornithyl-L-seryl-(3S)-3-{(2R,3R,4R,5R)-5-[4-(carbamoylimino)-3-methyl-2-oxo-3,4-dihydropyrimidin-1(2H)-yl]-3,4-dihydroxytetrahydrothiophen-2-yl}-D-serine	CC(=O)N([O-])CCC[C@H](N)C(=O)N[C@@H](CCCN([O-])C(C)=O)C(=O)N[C@@H](CCCN([O-])C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)[C@H]1S[C@H]([C@H](O)[C@H]1O)n1ccc(=NC(N)=O)n(C)c1=O)C(O)=O	deferrialbomycin delta2(3-)	CTCDBDIFZIEELW-RREKCFDTSA-N	InChI=1S/C37H57N12O18S/c1-17(51)47(65)12-5-8-20(38)30(57)40-21(9-6-13-48(66)18(2)52)31(58)41-22(10-7-14-49(67)19(3)53)32(59)42-23(16-50)33(60)44-25(35(61)62)26(54)29-27(55)28(56)34(68-29)46-15-11-24(43-36(39)63)45(4)37(46)64/h11,15,20-23,25-29,34,50,54-56H,5-10,12-14,16,38H2,1-4H3,(H2,39,63)(H,40,57)(H,41,58)(H,42,59)(H,44,60)(H,61,62)/q-3/t20-,21-,22-,23-,25+,26-,27+,28+,29+,34+/m0/s1	989.98500	C37H57N12O18S		chebi:24648		formula	C37H57N12O18S
chebi:125594				(2R)-2-amino-3-(2,4-dihydroxyphenyl)propanoic acid		UTIMIHJZXIJZKZ-SSDOTTSWSA-N	197.188	C1=CC(=C(C=C1O)O)C[C@H](C(=O)O)N	InChI=1S/C9H11NO4/c10-7(9(13)14)3-5-1-2-6(11)4-8(5)12/h1-2,4,7,11-12H,3,10H2,(H,13,14)/t7-/m1/s1	C9H11NO4				lincs	LSM-37137;	;formula	C9H11NO4
chebi:96930				1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea		WJAIMBKFVIKGAD-VRUMLPLGSA-N	C28H43N7O4	541.687	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)[C@H](C)CO	InChI=1S/C28H43N7O4/c1-21-17-34(22(2)19-36)27(37)8-7-15-35-25(16-29-31-35)20-39-26(21)18-32(3)28(38)30-23-9-11-24(12-10-23)33-13-5-4-6-14-33/h9-12,16,21-22,26,36H,4-8,13-15,17-20H2,1-3H3,(H,30,38)/t21-,22+,26-/m0/s1		chebi:24995		lincs	LSM-8309;	;formula	C28H43N7O4
chebi:91536				[1-[(5-methyl-1-propyl-4-pyrazolyl)methyl]-3-piperidinyl]-(3-propan-2-yloxyphenyl)methanone		InChI=1S/C23H33N3O2/c1-5-11-26-18(4)21(14-24-26)16-25-12-7-9-20(15-25)23(27)19-8-6-10-22(13-19)28-17(2)3/h6,8,10,13-14,17,20H,5,7,9,11-12,15-16H2,1-4H3	C23H33N3O2	383.528	CCCN1C(=C(C=N1)CN2CCCC(C2)C(=O)C3=CC(=CC=C3)OC(C)C)C	TXMPMEQLXDHGQS-UHFFFAOYSA-N		chebi:76224		lincs	LSM-1323;	;formula	C23H33N3O2
chebi:90747				N-carbobenzyloxy-glycylglycyl-L-arginine 2-naphthylamide		547.607	N-benzyloxycarbonyl-glycylglycylarginine 2-naphthylamide	InChI=1S/C28H33N7O5/c29-27(30)31-14-6-11-23(26(38)34-22-13-12-20-9-4-5-10-21(20)15-22)35-25(37)17-32-24(36)16-33-28(39)40-18-19-7-2-1-3-8-19/h1-5,7-10,12-13,15,23H,6,11,14,16-18H2,(H,32,36)(H,33,39)(H,34,38)(H,35,37)(H4,29,30,31)/t23-/m0/s1	N-[(benzyloxy)carbonyl]glycylglycyl-N-naphthalen-2-yl-L-argininamide	N([C@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)CCCNC(=N)N)C(CNC(=O)CNC(=O)OCC=3C=CC=CC3)=O	C28H33N7O5	BUJDKLNYZGJQFD-QHCPKHFHSA-N	Z-Gly-Gly-Arg 2-naphthylamide	N-benzyloxycarbonyl-glycylglycyl-L-arginine 2-naphthylamide	N-carbobenzyloxy-glycylglycylarginine 2-naphthylamide	Z-Gly-Gly-L-Arg 2-naphthylamide		chebi:88330	chebi:47923		reaxys	9028691;	;formula	C28H33N7O5
chebi:61034				beta-D-GalpNAc-(1->6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc		C22H36N2O17	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	beta-D-GalNAc-(1->6)-[beta-D-GlcA-(1->3)]-beta-D-GalNAc	2-acetamido-2-deoxy-beta-D-galactosyl-(1->6)-[beta-D-glucuronosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactose	600.52440	WZPSDHIECGECAN-SZILVZKPSA-N	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)-[beta-D-glucopyranuronosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-galactopyranose	InChI=1S/C22H36N2O17/c1-5(26)23-9-13(30)11(28)7(3-25)39-21(9)37-4-8-12(29)17(10(20(36)38-8)24-6(2)27)40-22-16(33)14(31)15(32)18(41-22)19(34)35/h7-18,20-22,25,28-33,36H,3-4H2,1-2H3,(H,23,26)(H,24,27)(H,34,35)/t7-,8-,9-,10-,11+,12+,13-,14+,15+,16-,17-,18+,20-,21-,22-/m1/s1				pmid	16164415	12695908;	;formula	C22H36N2O17
chebi:62882				IWR-1-endo		[C@@]12([C@H]3C=C[C@@H]([C@]1(C(N(C2=O)C=4C=CC(=CC4)C(NC=5C6=C(C=CC5)C=CC=N6)=O)=O)[H])C3)[H]	C25H19N3O3	4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide	409.438	ZGSXEXBYLJIOGF-ALFLXDJESA-N	InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16-,17+,20-,21+		chebi:35356	chebi:22702		patent	WO2009155001;	;lincs	LSM-5707;	;pmid	19759537	26549292	25963533	26214410	26141761	19125156	19410457;	;formula	C25H19N3O3;	;reaxys	19908763
chebi:98519				N-[(4R,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-1,2-oxazole-3-carboxamide		484.589	C26H36N4O5	VFFXTZRIOLHXNX-OBWXTZQISA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4CC4	InChI=1S/C26H36N4O5/c1-16-12-30(13-19-6-7-19)17(2)15-34-23-9-8-20(27-25(31)22-10-18(3)35-28-22)11-21(23)26(32)29(4)14-24(16)33-5/h8-11,16-17,19,24H,6-7,12-15H2,1-5H3,(H,27,31)/t16-,17+,24+/m0/s1		chebi:24995		lincs	LSM-9898;	;formula	C26H36N4O5
chebi:120185				2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		371.407	InChI=1S/C16H21NO7S/c1-22-11-3-6-13(7-4-11)25(20,21)17-14-8-5-12(9-16(19)23-2)24-15(14)10-18/h3-8,12,14-15,17-18H,9-10H2,1-2H3/t12-,14+,15+/m0/s1	QXJDCVBLBQBSAR-NWANDNLSSA-N	C16H21NO7S	COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)OC		chebi:35358		lincs	LSM-31628;	;formula	C16H21NO7S
chebi:16307		chebi:22571	chebi:2754	chebi:13840		anthocyanidin 3-O-beta-D-glucoside		Anthocyanidin-3-O-D-glucoside	431.36960	C21H19O10R2	OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O	Anthocyanidin-3-O-beta-D-glucoside	an anthocyanidin 3-O-beta-D-glucoside		chebi:22569		kegg	C03940;	;formula	C21H19O10R2
chebi:33483				trithionate(1-)		KRURGYOKPVLRHQ-UHFFFAOYSA-M	[HS3O6](-)	[O3SSS(O)2(OH)](-)	193.20234	HO6S3	InChI=1S/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1	[H]OS(=O)(=O)SS([O-])(=O)=O	hydrogen trithionate				gmelin	1746128;	;formula	HO6S3
chebi:59289				(R)-butoconazole nitrate		1-{(2R)-4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole nitrate	C19H18Cl3N3O3S	O[N+]([O-])=O.Clc1ccc(CC[C@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1	474.78900	ZHPWRQIPPNZNML-PKLMIRHRSA-N	InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)/t16-;/m1./s1		chebi:3241		beilstein	6366646;	;drugbank	DB00639;	;formula	C19H18Cl3N3O3S
chebi:52294				thionine acetate		Thioninacetat	InChI=1S/C12H10N3S.C2H4O2/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;1-2(3)4/h1-6H,13-14H2;1H3,(H,3,4)/q+1;/p-1	OWXBIRAFHWASMS-UHFFFAOYSA-M	3,7-diaminophenothiazin-5-ium acetate	CC([O-])=O.Nc1ccc2nc3ccc(N)cc3[s+]c2c1	C14H13N3O2S	thionin acetate	287.33700				beilstein	4345073;	;formula	C14H13N3O2S
chebi:44085				N-methylmesoporphyrin		CCc1c(C)c2cc3c(CC)c(C)c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)n3C	580.71650	C35H40N4O4	InChI=1S/C35H40N4O4/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28/h14-17,36H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-	YNWHQWMCLCANDI-YIYRCNGCSA-N	3,3'-(8,13-diethyl-3,7,12,17,22-pentamethyl-22,24-dihydroporphyrin-2,18-diyl)dipropanoic acid				pdb	1NGW	1N7M;	;pmid	12552112;	;formula	C35H40N4O4;	;drugbank	DB01911
chebi:108414				2-(4-methoxyphenyl)-5-[1-[(2-methylpropan-2-yl)oxy-oxomethyl]-4-piperidinyl]-6-pyrazolo[1,5-a]pyrimidinecarboxylic acid ethyl ester		CCOC(=O)C1=CN2C(=CC(=N2)C3=CC=C(C=C3)OC)N=C1C4CCN(CC4)C(=O)OC(C)(C)C	GGBFBHKVPYQVAS-UHFFFAOYSA-N	InChI=1S/C26H32N4O5/c1-6-34-24(31)20-16-30-22(15-21(28-30)17-7-9-19(33-5)10-8-17)27-23(20)18-11-13-29(14-12-18)25(32)35-26(2,3)4/h7-10,15-16,18H,6,11-14H2,1-5H3	480.557	C26H32N4O5				lincs	LSM-19790;	;formula	C26H32N4O5
chebi:126430				(6R,7R,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		467.509	TZMUHRKRDKHYRQ-SONWIMMPSA-N	InChI=1S/C26H27F2N3O3/c1-16(2)4-3-5-17-6-8-18(9-7-17)25-22-13-30(14-24(33)31(22)23(25)15-32)26(34)29-21-12-19(27)10-11-20(21)28/h6-12,16,22-23,25,32H,4,13-15H2,1-2H3,(H,29,34)/t22-,23-,25+/m0/s1	C26H27F2N3O3	CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F				lincs	LSM-37995;	;formula	C26H27F2N3O3
chebi:72781				6-tuliposide A		6-O-(4-hydroxy-2-methylenebutanoyl)-D-glucopyranose	278.25580	OCCC(=C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O	6-tuliposide A	C11H18O8	NABVFHUVYXEKSQ-OGADHKOYSA-N	InChI=1S/C11H18O8/c1-5(2-3-12)10(16)18-4-6-7(13)8(14)9(15)11(17)19-6/h6-9,11-15,17H,1-4H2/t6-,7-,8+,9-,11?/m1/s1				reaxys	5753001;	;pmid	22474185	10385332	3160533	19661715;	;formula	C11H18O8;	;metacyc	CPD-15227
chebi:32913				hexadecane-1-sulfonate		CCCCCCCCCCCCCCCCS([O-])(=O)=O	hexadecane-1-sulfonate	cetylsulfonate	305.49742	C16H33O3S	SSILHZFTFWOUJR-UHFFFAOYSA-M	InChI=1S/C16H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H,17,18,19)/p-1		chebi:62081		beilstein	3907310;	;gmelin	245901;	;formula	C16H33O3S
chebi:122401				N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide		470.944	MGFIPLUDFSCRIT-BHIYHBOVSA-N	C21H24ClFN2O5S	C1C[C@H]([C@H](O[C@H]1CCNS(=O)(=O)C2=CC=CC=C2Cl)CO)NC(=O)C3=CC=C(C=C3)F	InChI=1S/C21H24ClFN2O5S/c22-17-3-1-2-4-20(17)31(28,29)24-12-11-16-9-10-18(19(13-26)30-16)25-21(27)14-5-7-15(23)8-6-14/h1-8,16,18-19,24,26H,9-13H2,(H,25,27)/t16-,18-,19-/m1/s1				lincs	LSM-33844;	;formula	C21H24ClFN2O5S
chebi:81692				4-Methoxy potassium salicylate		4MSK	C8H9KO4	208.25300	InChI=1S/C8H8O4.K.H/c1-12-5-2-3-6(8(10)11)7(9)4-5;;/h2-4,9H,1H3,(H,10,11);;	YIKFQLYFPHZLOR-UHFFFAOYSA-N	[KH].COc1ccc(C(O)=O)c(O)c1				kegg	C18346;	;formula	C8H9KO4
chebi:107517				N-[4-[4-(ethylsulfonylamino)-3-methoxyphenyl]-2-methoxyphenyl]ethanesulfonamide		WCNQIIHWNXOJQB-UHFFFAOYSA-N	InChI=1S/C18H24N2O6S2/c1-5-27(21,22)19-15-9-7-13(11-17(15)25-3)14-8-10-16(18(12-14)26-4)20-28(23,24)6-2/h7-12,19-20H,5-6H2,1-4H3	CCS(=O)(=O)NC1=C(C=C(C=C1)C2=CC(=C(C=C2)NS(=O)(=O)CC)OC)OC	C18H24N2O6S2	428.526				lincs	LSM-18873;	;formula	C18H24N2O6S2
chebi:87				(-)-chimonanthine		Chimonanthin	[H][C@@]12Nc3ccccc3[C@@]1(CCN2C)[C@@]12CCN(C)[C@]1([H])Nc1ccccc21	(-)-Chimonanthine	1-demethylcalycanthidine	(3aS,3a'S,8aS,8a'S)-1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole	346.46880	HOYXPMHLHJOGHD-FNAHDJPLSA-N	C22H26N4	chimonanthine	InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21+,22+/m0/s1		chebi:38955		cas	5545-89-1;	;beilstein	1229277;	;kegg	C09133;	;knapsack	C00001708;	;formula	C22H26N4
chebi:114164				(2S,3S)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(3-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		490.638	C29H38N4O3	NDPUBMYQFYUKKS-OREGWCPLSA-N	InChI=1S/C29H38N4O3/c1-21-17-33(22(2)20-34)29(35)26-14-24(12-11-23-8-5-4-6-9-23)16-31-28(26)36-27(21)19-32(3)18-25-10-7-13-30-15-25/h7,10,13-16,21-23,27,34H,4-6,8-9,17-20H2,1-3H3/t21-,22+,27+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO		chebi:35618		lincs	LSM-25595;	;formula	C29H38N4O3
chebi:43755		chebi:43750		lisinopril		N(2)-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline	NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O	lisinopril anhydrous	InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1	C21H31N3O5	405.48790	RLAWWYSOJDYHDC-BZSNNMDCSA-N	[N2-[(S)-1-CARBOXY-3-PHENYLPROPYL]-L-LYSYL-L-PROLINE	(S)-1-(N(2)-(1-carboxy-3-phenylpropyl)-L-lysyl)-L-proline		chebi:46761		wikipedia	Lisinopril;	;beilstein	4276619;	;lincs	LSM-5756;	;formula	C21H31N3O5;	;cas	76547-98-3;	;drugbank	DB00722;	;pdbechem	LPR
chebi:100035				LSM-11414		InChI=1S/C31H36N2O5/c1-21-15-33(22(2)18-34)31(35)27-11-7-6-10-26(27)25-9-5-4-8-24(25)19-36-30(21)17-32(3)16-23-12-13-28-29(14-23)38-20-37-28/h4-14,21-22,30,34H,15-20H2,1-3H3/t21-,22+,30+/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	516.629	C31H36N2O5	VTMUWCMJICVSQX-IABYTQIASA-N				lincs	LSM-11414;	;formula	C31H36N2O5
chebi:62910				ethyl-ATP		monoethyl adenosine-triphosphate	adenosine 5'-(P(3)-ethyl trihydrogen triphosphate)	CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	gamma-monoethyl adenosine triphosphate	gamma-ethyl adenosine triphosphate	ISCLZDJGLPCZAS-WOUKDFQISA-N	O(5')-(3-ethoxy-1,2,3-trihydroxy[1]triphosphoryl)adenosine	C12H20N5O13P3	triphosphoric acid 1-adenosin-5'-yl ester 3-ethyl ester	ethyl adenosine triphosphate	InChI=1S/C12H20N5O13P3/c1-2-26-31(20,21)29-33(24,25)30-32(22,23)27-3-6-8(18)9(19)12(28-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H,20,21)(H,22,23)(H,24,25)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1	535.23420				patent	US5639653;	;pmid	7753173;	;formula	C12H20N5O13P3;	;reaxys	1200624
chebi:114823				(2R,3R,4S)-1-[cyclopentyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		284.354	InChI=1S/C17H20N2O2/c18-10-14-16(12-6-2-1-3-7-12)15(11-20)19(14)17(21)13-8-4-5-9-13/h1-3,6-7,13-16,20H,4-5,8-9,11H2/t14-,15+,16+/m0/s1	RUNWFOIXOHBRTB-ARFHVFGLSA-N	C1CCC(C1)C(=O)N2[C@@H]([C@@H]([C@@H]2C#N)C3=CC=CC=C3)CO	C17H20N2O2				lincs	LSM-26285;	;formula	C17H20N2O2
chebi:55426				salicylaldehyde imine		InChI=1S/C7H7NO/c8-5-6-3-1-2-4-7(6)9/h1-5,8-9H	salicylaldimine	121.13660	C7H7NO	2-(iminomethyl)phenol	salicylaldehyde imine	Oc1ccccc1C=N	BPELEZSCHIEMAE-UHFFFAOYSA-N	salicylideneimine	salicylideneamine		chebi:55425		beilstein	2238680;	;reaxys	2238680;	;formula	C7H7NO
chebi:91837				3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol		C19H21NO4	COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O	InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3	JKPISQIIWUONPB-UHFFFAOYSA-N	327.375				lincs	LSM-1754;	;formula	C19H21NO4
chebi:26388				purine 2'-deoxyribonucleoside monophosphate		purine 2'-deoxyribonucleoside monophosphates		chebi:19257	chebi:26392		
chebi:124800				N-[(2R,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		InChI=1S/C28H31FN4O6S/c1-18-15-33(19(2)17-34)28(36)24-14-22(31-27(35)20-10-12-30-13-11-20)6-9-25(24)39-26(18)16-32(3)40(37,38)23-7-4-21(29)5-8-23/h4-14,18-19,26,34H,15-17H2,1-3H3,(H,31,35)/t18-,19+,26-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	C28H31FN4O6S	SQBTVDLOUYEYHC-ANSQWYIGSA-N	570.634		chebi:35358		lincs	LSM-36242;	;formula	C28H31FN4O6S
chebi:116476				N-(1-acetyl-2,3-dihydroindol-5-yl)-4-methylbenzamide		C18H18N2O2	HDENVUMPMZHCJP-UHFFFAOYSA-N	InChI=1S/C18H18N2O2/c1-12-3-5-14(6-4-12)18(22)19-16-7-8-17-15(11-16)9-10-20(17)13(2)21/h3-8,11H,9-10H2,1-2H3,(H,19,22)	294.348	CC1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)N(CC3)C(=O)C				lincs	LSM-27930;	;formula	C18H18N2O2
chebi:25413				monounsaturated fatty acid		monounsaturated fatty acids	MUFA	MUFAs		chebi:27208		pmid	10584045	12936956;	;formula	
chebi:15773		chebi:4017	chebi:23485	chebi:14054		cyclohexylamine		Cyclohexanamine	99.17416	InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2	cyclohexanamine	C6H13N	NC1CCCCC1	Cyclohexylamine	PAFZNILMFXTMIY-UHFFFAOYSA-N		chebi:17062		wikipedia	Cyclohexylamine;	;um-bbd_compid	c0690;	;pdbechem	HAI;	;kegg	C00571;	;hmdb	HMDB31404;	;formula	C6H13N;	;cas	108-91-8;	;reaxys	471175;	;metacyc	CPD-303;	;pmid	14726272	7766708
chebi:72621				alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-[beta-D-GalpNAc-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp		GalNAcb1-4(Neu5Aca2-8Neu5Aca2-8Neu5Aca2-8Neu5Aca2-3)Galb1-4Glcb	C64H103N5O48	NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-8NeuAcalpha2-3(GalNAcbeta1-4)Galbeta1-4Glcbeta	InChI=1S/C64H103N5O48/c1-17(77)65-33-22(82)6-61(57(97)98,113-49(33)38(87)26(86)10-70)110-28(12-72)40(89)50-34(66-18(2)78)23(83)7-62(114-50,58(99)100)111-29(13-73)41(90)51-35(67-19(3)79)24(84)8-63(115-51,59(101)102)112-30(14-74)42(91)52-36(68-20(4)80)25(85)9-64(116-52,60(103)104)117-53-46(95)56(108-47-31(15-75)105-54(96)45(94)44(47)93)107-32(16-76)48(53)109-55-37(69-21(5)81)43(92)39(88)27(11-71)106-55/h22-56,70-76,82-96H,6-16H2,1-5H3,(H,65,77)(H,66,78)(H,67,79)(H,68,80)(H,69,81)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/t22-,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49+,50+,51+,52+,53+,54+,55-,56-,61+,62+,63+,64-/m0/s1	N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucose	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonyl-(2->3)-[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	BAILJZJFDJQIOQ-QOMVUZQYSA-N	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-[beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc	1710.50730				pmid	19443021	25568069;	;formula	C64H103N5O48
chebi:9630				tomatine		(22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside	(3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl)-(1->3)-O-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside	Tomatin	alpha-tomatine	A''-Tomatidine	REJLGAUYTKNVJM-SGXCCWNXSA-N	[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(CC[C@H](C)CN5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1	1034.18816	C50H83NO21	Tomatine	lycopersicin				wikipedia	Tomatine;	;beilstein	78250;	;kegg	C10827;	;hmdb	HMDB34103;	;formula	C50H83NO21;	;lipid_maps_instance	LMST01150015;	;cas	17406-45-0;	;pmid	21541327	19514731	25772114	17585910	21264526	17979099	23448507	20300588	19457446;	;knapsack	C00002268;	;reaxys	78250
chebi:130833				(2R,3R)-2-(hydroxymethyl)-1-(4-oxanylmethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		387.517	C22H33N3O3	InChI=1S/C22H33N3O3/c1-2-10-23-21(27)24-15-22(16-24)20(18-6-4-3-5-7-18)19(14-26)25(22)13-17-8-11-28-12-9-17/h3-7,17,19-20,26H,2,8-16H2,1H3,(H,23,27)/t19-,20+/m0/s1	QMUJEDHAYZDYPI-VQTJNVASSA-N	CCCNC(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3CCOCC3)CO)C4=CC=CC=C4				lincs	LSM-42382;	;formula	C22H33N3O3
chebi:84779				beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr(1-)		546.52100	propyl 4-O-(2-acetamido-2-deoxy-beta-D-glucosyl)-2-O-acetyl-6-O-sulfonato-alpha-D-glucoside	C19H32NO15S	InChI=1S/C19H33NO15S/c1-4-5-30-19-17(32-9(3)23)15(26)16(11(34-19)7-31-36(27,28)29)35-18-12(20-8(2)22)14(25)13(24)10(6-21)33-18/h10-19,21,24-26H,4-7H2,1-3H3,(H,20,22)(H,27,28,29)/p-1/t10-,11-,12-,13-,14-,15+,16-,17-,18+,19-/m1/s1	CCCO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1OC(C)=O	propyl 2-acetamido-2-deoxy-beta-D-glucosyl-(1->4)-2-O-acetyl-6-O-sulfonato-alpha-D-glucoside	propyl 4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-O-acetyl-6-O-sulfonato-alpha-D-glucopyranoside	propyl 2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-O-acetyl-6-O-sulfonato-alpha-D-glucopyranoside	YZPLYVIZSYBURG-OTISWKMQSA-M		chebi:58958		pmid	22846255;	;formula	C19H32NO15S
chebi:107119				6-methyl-2-[(4-methyl-6-phenyl-2-pyrimidinyl)amino]-1H-quinazolin-4-one		InChI=1S/C20H17N5O/c1-12-8-9-16-15(10-12)18(26)24-20(22-16)25-19-21-13(2)11-17(23-19)14-6-4-3-5-7-14/h3-11H,1-2H3,(H2,21,22,23,24,25,26)	343.383	WMSAIFRPFRTZNA-UHFFFAOYSA-N	C20H17N5O	CC1=CC2=C(C=C1)NC(=NC2=O)NC3=NC(=CC(=N3)C)C4=CC=CC=C4				lincs	LSM-18473;	;formula	C20H17N5O
chebi:29745		chebi:22690	chebi:13872		barbiturate		InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)/p-1	127.07820	2,4,6-trioxotetrahydro-2H-pyrimidin-1-ide	O=C1CC(=O)[N-]C(=O)N1	C4H3N2O3	barbiturate anion	HNYOPLTXPVRDBG-UHFFFAOYSA-M				kegg	C00813;	;gmelin	601777;	;formula	C4H3N2O3
chebi:32020				pitavastatin		NK 104	C25H24FNO4	pitavastatine	O[C@H](C[C@H](O)\\C=C\\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC(O)=O	421.46080	VGYFMXBACGZSIL-MCBHFWOFSA-N	NK-104	pitavastatinum	(3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid	pitavastatin	InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1	pitavastatia		chebi:35972		wikipedia	Pitavastatin;	;kegg	C13334;	;hmdb	HMDB41991;	;formula	C25H24FNO4;	;cas	147511-69-1;	;patent	US2012016129	EP2141155	US2011269962;	;pmid	22268518	22948417	22149769	22053916	22878405	21585411	22361916	22133277	22679249	22356292	22410289	22627182	22884685	22345687	22520230	21884024	22472908	22332608	22077103	22850760	21075465	23007012	23161429	22807641;	;reaxys	7257773
chebi:128630				(6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C21H22BrN3O4	460.321	COC1=CC=C(C=C1)NC(=O)N2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br	InChI=1S/C21H22BrN3O4/c1-29-16-8-6-15(7-9-16)23-21(28)24-10-17-20(13-2-4-14(22)5-3-13)18(12-26)25(17)19(27)11-24/h2-9,17-18,20,26H,10-12H2,1H3,(H,23,28)/t17-,18+,20-/m1/s1	MDIYKUMEFYKWKI-WSTZPKSXSA-N				lincs	LSM-40184;	;formula	C21H22BrN3O4
chebi:119856				6-(2-methyl-3-imidazo[1,2-a]pyridinyl)-1H-pyrimidine-2-thione		JXIYNECIGZSIKR-UHFFFAOYSA-N	CC1=C(N2C=CC=CC2=N1)C3=CC=NC(=S)N3	242.301	InChI=1S/C12H10N4S/c1-8-11(9-5-6-13-12(17)15-9)16-7-3-2-4-10(16)14-8/h2-7H,1H3,(H,13,15,17)	C12H10N4S				lincs	LSM-31300;	;formula	C12H10N4S
chebi:85455				O-hexadecenoyl-L-carnitine		O-hexadecenoyl-(R)-carnitine	C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O	C23H43NO4	O-hexadecenoyl-(R)-carnitines	O-hexadecenoyl-L-carnitines	397.59182		chebi:75659		formula	C23H43NO4
chebi:53536				poly(alkylene oxide) macromolecule		poly(alkylene oxide)	poly(alkylene oxide)s	polyalkylene oxide	polyalkylene oxides		chebi:53223		formula	
chebi:107822				N-[2-(1-cyclohexenyl)ethyl]-3-[(4-methylphenyl)methylthio]propanamide		LVNGAGGSJOKECY-UHFFFAOYSA-N	317.491	InChI=1S/C19H27NOS/c1-16-7-9-18(10-8-16)15-22-14-12-19(21)20-13-11-17-5-3-2-4-6-17/h5,7-10H,2-4,6,11-15H2,1H3,(H,20,21)	C19H27NOS	CC1=CC=C(C=C1)CSCCC(=O)NCCC2=CCCCC2				lincs	LSM-19199;	;formula	C19H27NOS
chebi:120507				N-(2-furanylmethyl)-4-methyl-N-(phenylmethyl)benzenesulfonamide		CC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=CC=C2)CC3=CC=CO3	NYTGEBIBTPOFKY-UHFFFAOYSA-N	InChI=1S/C19H19NO3S/c1-16-9-11-19(12-10-16)24(21,22)20(15-18-8-5-13-23-18)14-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3	341.426	C19H19NO3S		chebi:35358		lincs	LSM-31950;	;formula	C19H19NO3S
chebi:28511		chebi:10501	chebi:23534		dTDP-3,4-didehydro-2,6-dideoxy-D-glucose		thymidine 5'-[3-(2-deoxy-D-hexo-3,4-diulopyranosyl) dihydrogen diphosphate]	FHKRUUVTZNTHKJ-NRNNPPJOSA-N	528.29848	InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13?/m1/s1	C[C@H]1OC(CC(=O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	C16H22N2O14P2	dTDP-3,4-dioxo-2,6-dideoxy-D-glucose	thymidine 5'-{3-[(6R)-6-(hydroxymethyl)-4,5-dioxotetrahydro-2H-pyran-2-yl] dihydrogen diphosphate}				kegg	C06620;	;formula	C16H22N2O14P2
chebi:32173				suxibuzone		4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid	suxibuzonum	CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1	suxibuzone	4-Hydroxymethylbutazolidine hemisuccinate	suxibuzona	C24H26N2O6	4-Butyl-4-hydroxymethyl-1,2-diphenyl-3,5-pyrazolidinedione hydrogen succinate	438.47300	InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)	ONWXNHPOAGOMTG-UHFFFAOYSA-N		chebi:25384		wikipedia	Suxibuzone;	;cas	27470-51-5;	;lincs	LSM-5851;	;kegg	D01289;	;hmdb	HMDB42019;	;formula	C24H26N2O6;	;agr	IND44395503;	;beilstein	904563;	;pmid	19927590	3425858	7097505	8230399	7452452	10505957	6345427	20037965;	;reaxys	904563
chebi:126821				N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		InChI=1S/C38H47F3N4O6/c1-25-22-45(26(2)24-46)36(48)32-21-31(43-37(49)42-30-15-13-29(14-16-30)38(39,40)41)17-18-33(32)51-27(3)10-8-9-19-50-34(25)23-44(4)35(47)20-28-11-6-5-7-12-28/h5-7,11-18,21,25-27,34,46H,8-10,19-20,22-24H2,1-4H3,(H2,42,43,49)/t25-,26+,27-,34-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4	UTVLUISVXZSARP-GMERYBDXSA-N	712.800	C38H47F3N4O6		chebi:24995		lincs	LSM-38384;	;formula	C38H47F3N4O6
chebi:79044				monacolin L carboxylate		monacolin L acid(1-)	RPDSFBJYUHLDNI-MHMDBQTNSA-M	C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H](C)C=CC2=C1	C19H29O4	321.43170	InChI=1S/C19H30O4/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-15(20)10-16(21)11-19(22)23/h4-5,9,12-13,15-18,20-21H,3,6-8,10-11H2,1-2H3,(H,22,23)/p-1/t12-,13+,15-,16-,17+,18+/m1/s1	monacolin L carboxylate	(3R,5R)-7-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate		chebi:36059		pmid	2276977	21495633	2921224;	;formula	C19H29O4;	;reaxys	21537503
chebi:96433				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid methyl ester		InChI=1S/C18H31N5O5/c1-13-9-22(14(2)11-24)17(25)6-5-7-23-15(8-19-20-23)12-28-16(13)10-21(3)18(26)27-4/h8,13-14,16,24H,5-7,9-12H2,1-4H3/t13-,14-,16+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC)[C@H](C)CO	C18H31N5O5	397.470	BOUWOFDIRQBKSW-FMKPAKJESA-N		chebi:24995		lincs	LSM-7812;	;formula	C18H31N5O5
chebi:104164				6-nitro-2-(1-piperazinyl)quinoline		258.276	InChI=1S/C13H14N4O2/c18-17(19)11-2-3-12-10(9-11)1-4-13(15-12)16-7-5-14-6-8-16/h1-4,9,14H,5-8H2	C13H14N4O2	GGDBEAVVGFNWIA-UHFFFAOYSA-N	C1CN(CCN1)C2=NC3=C(C=C2)C=C(C=C3)[N+](=O)[O-]				lincs	LSM-15528;	;formula	C13H14N4O2
chebi:96295				N-[[(2R,3R)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3F)O[C@H]1CN(C)C(=O)C4CCCCC4)[C@H](C)CO	521.624	SOBUUYUTYHYENZ-GNMOFYLKSA-N	C30H36FN3O4	InChI=1S/C30H36FN3O4/c1-20-17-34(21(2)19-35)30(37)25-15-22(13-14-23-9-7-8-12-26(23)31)16-32-28(25)38-27(20)18-33(3)29(36)24-10-5-4-6-11-24/h7-9,12,15-16,20-21,24,27,35H,4-6,10-11,17-19H2,1-3H3/t20-,21-,27+/m1/s1				lincs	LSM-7674;	;formula	C30H36FN3O4
chebi:115351				1-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C)C	PRQHOYZGRSXLAM-FTRWYGJKSA-N	C22H36N4O4	InChI=1S/C22H36N4O4/c1-7-10-23-22(28)24-17-8-9-19-18(11-17)21(27)26(5)13-20(29-6)15(2)12-25(4)16(3)14-30-19/h8-9,11,15-16,20H,7,10,12-14H2,1-6H3,(H2,23,24,28)/t15-,16-,20-/m0/s1	420.546		chebi:24995		lincs	LSM-26808;	;formula	C22H36N4O4
chebi:65909				forskoditerpenoside E		(3R,4aR,6R,6aS,10S,10aS,10bR)-10-(beta-D-glucopyranosyloxy)-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-6-yl acetate	540.64300	InChI=1S/C28H44O10/c1-8-26(5)11-15(31)22-27(6,38-26)12-16(35-14(2)30)23-25(3,4)10-9-18(28(22,23)7)37-24-21(34)20(33)19(32)17(13-29)36-24/h8,16-24,29,32-34H,1,9-13H2,2-7H3/t16-,17-,18+,19-,20+,21-,22+,23+,24+,26+,27-,28-/m1/s1	C28H44O10	6beta-acetoxy-8,13-epoxy-labd-14-en-11-one-1alpha-O-beta-D-glucopyranoside	ZBNOVDLAFYUSJT-KHGPFLBYSA-N	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CCC(C)(C)[C@]2([H])[C@@H](C[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]12C)C=C)OC(C)=O		chebi:47622	chebi:3992	chebi:37407	chebi:22798		pmid	18175974;	;formula	C28H44O10;	;reaxys	15762062
chebi:9661				triacetin		triacetine	CC(=O)OCC(COC(C)=O)OC(C)=O	1,2,3-Propanetriyl triacetate	2-(Acetyloxy)-1-[(acetyloxy)methyl]ethyl acetate	Glycerol triacetate	1,2,3-triacetoxypropane	Glyceryl triacetate	E-1518	Triacetyl glycerin	Triacetyl glycerine	triacetina	URAYPUMNDPQOKB-UHFFFAOYSA-N	Enzactin	triacetinum	triacetin	E 1518	C9H14O6	218.20390	glycerin triacetate	Triacetylglycerol	propane-1,2,3-triyl triacetate	InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3	1,2,3-triacetylglycerol	1,2,3-Propanetriol triacetate	E1518		chebi:17855		wikipedia	Triacetin;	;cas	102-76-1;	;kegg	D00384;	;hmdb	HMDB29592;	;formula	C9H14O6;	;lipid_maps_instance	LMGL03012615;	;beilstein	1792353;	;reaxys	1792353;	;pmid	23996800	23293041	14555416	24574778
chebi:29067		chebi:13626	chebi:13945	chebi:23026	chebi:58657		carboxylic acid anion		[O-]C([*])=O	44.00950	carboxylic anions	a carboxylate	carboxylic acid anions	CO2R				formula	44.00950	CO2R
chebi:33009				chromium(4+)		InChI=1S/Cr/q+4	51.99610	Cr	chromium(IV) cation	chromium(4+)	[Cr+4]	UUMMHAPECIIHJR-UHFFFAOYSA-N	chromium(4+) ion	Cr(4+)		chebi:33516		gmelin	86586;	;formula	Cr
chebi:85594				N-docosatrienoylsphingosine-1-phosphocholine		N-(docosatrienoyl)-sphing-4-enine-1-phosphocholine	781.139962	docosatrienoyl sphingomyelin	C45H85N2O6P	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	SM (d18:1/22:3)		chebi:17636	chebi:72531		formula	C45H85N2O6P
chebi:72524				sphingomyelin 38:2		SM(38:2)	C43H85N2O6P	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	756.6144859999999	SM 38:2	sphingomyelin(38:2)		chebi:64583		formula	C43H85N2O6P
chebi:30649				hexahydroxidoferrate(3-)		FeH6O6	hexahydroxidoferrate(III)	GZGMUETXLPBYAO-UHFFFAOYSA-H	[Fe(OH)6](3-)	157.88904	InChI=1S/Fe.6H2O/h;6*1H2/q+3;;;;;;/p-6	O[Fe-3](O)(O)(O)(O)O	hexahydroxidoferrate(3-)				gmelin	2039597;	;formula	FeH6O6;	;molbase	295
chebi:118916				N-[3-(dimethylamino)propyl]-2-[(2R,5R,6R)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetamide		411.497	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCCCN(C)C	C19H33N5O5	InChI=1S/C19H33N5O5/c1-12-18(13(2)29-23-12)22-19(27)21-15-7-6-14(28-16(15)11-25)10-17(26)20-8-5-9-24(3)4/h14-16,25H,5-11H2,1-4H3,(H,20,26)(H2,21,22,27)/t14-,15-,16+/m1/s1	BTLHSRCDNJLGMU-OAGGEKHMSA-N				lincs	LSM-30365;	;formula	C19H33N5O5
chebi:65820				eckstolonol		Oc1cc(O)c2oc3c(oc2c1)c(O)cc1oc2c(O)cc(O)cc2oc31	[1,4]benzodioxino[2,3-a]oxanthrene-1,3,6,9,11-pentol	370.26660	dioxinodehydroeckol	C18H10O9	5,8,13,14-tetraoxa-pentaphene-1,3,6,9,11-pentol	InChI=1S/C18H10O9/c19-6-1-8(21)14-11(3-6)26-17-13(24-14)5-10(23)16-18(17)27-15-9(22)2-7(20)4-12(15)25-16/h1-5,19-23H	LBHQACSAGWCMAB-UHFFFAOYSA-N				chemspider	8604642;	;reaxys	6544127;	;formula	C18H10O9;	;pmid	12913249
chebi:67878				pedunculosumoside F		OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c2)c(CO)c3=O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C28H32O17/c29-6-11-19(34)18-13(33)4-10(41-27-24(39)22(37)20(35)16(7-30)44-27)5-15(18)42-26(11)9-1-2-14(12(32)3-9)43-28-25(40)23(38)21(36)17(8-31)45-28/h1-5,16-17,20-25,27-33,35-40H,6-8H2/t16-,17-,20-,21-,22+,23+,24-,25-,27-,28-/m1/s1	ophioglonol 7-O-beta-D-glucopyranosyl-4'-O-beta-D-glucopyranoside	4-[7-(beta-D-glucopyranosyloxy)-5-hydroxy-3-(hydroxymethyl)-4-oxo-4H-chromen-2-yl]-2-hydroxyphenyl beta-D-glucopyranoside	640.54350	VWMQUPAZXJVKFZ-KJBTZJKUSA-N	C28H32O17		chebi:22798		reaxys	21523325;	;formula	C28H32O17;	;pmid	21401115
chebi:94246				N-[4-(4-methylphenyl)-2-thiazolyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]acetamide		InChI=1S/C23H19N5OS2/c1-14-7-9-16(10-8-14)18-12-30-22(24-18)25-21(29)13-31-23-27-26-20-11-15(2)17-5-3-4-6-19(17)28(20)23/h3-12H,13H2,1-2H3,(H,24,25,29)	C23H19N5OS2	KSBLOCODMPFZJK-UHFFFAOYSA-N	CC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CSC3=NN=C4N3C5=CC=CC=C5C(=C4)C	445.563				lincs	LSM-4869;	;formula	C23H19N5OS2
chebi:122854				2-[(1S,3R,4aS,9aR)-6-[[(4-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		CCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)F	C24H28FN3O5	InChI=1S/C24H28FN3O5/c1-2-9-26-22(30)12-17-11-19-18-10-16(7-8-20(18)33-23(19)21(13-29)32-17)28-24(31)27-15-5-3-14(25)4-6-15/h3-8,10,17,19,21,23,29H,2,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t17-,19+,21+,23-/m1/s1	457.496	UMXSQZGGXDMCPL-QXPQREGVSA-N				lincs	LSM-34297;	;formula	C24H28FN3O5
chebi:116968				2-[[5-(4-fluorophenyl)-1-methyl-2-imidazolyl]thio]-N-[2-(4-morpholinyl)phenyl]acetamide		MLIMTXWCEUAIBR-UHFFFAOYSA-N	InChI=1S/C22H23FN4O2S/c1-26-20(16-6-8-17(23)9-7-16)14-24-22(26)30-15-21(28)25-18-4-2-3-5-19(18)27-10-12-29-13-11-27/h2-9,14H,10-13,15H2,1H3,(H,25,28)	426.509	CN1C(=CN=C1SCC(=O)NC2=CC=CC=C2N3CCOCC3)C4=CC=C(C=C4)F	C22H23FN4O2S				lincs	LSM-28416;	;formula	C22H23FN4O2S
chebi:29940				hydridophosphorus(1+)		HP+	hydridophosphorus(1+)	InChI=1S/HP/h1H/q+1	OVTNABWEZDTKEN-UHFFFAOYSA-N	[PH](+)	[P][H+]	31.98170	phosphanyliumdiyl	HP	PH(+)				gmelin	68406;	;formula	HP
chebi:20081				3-hydroxypropionyl-CoA		3-hydroxypropionyl-CoAs		chebi:26296		
chebi:6347				Lachnophyllum ester		Lachnophyllum ester	C11H12O2	InChI=1S/C11H12O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,3-4H2,1-2H3/b10-9+	176.212	CCCC#CC#C\\C=C\\C(=O)OC	2-Decene-4,6-diynoic acid, methyl ester, (E)-	LWONXTYZMYZRSU-MDZDMXLPSA-N		chebi:35748		cas	3788-06-5;	;kegg	C08453;	;knapsack	C00001287;	;formula	C11H12O2
chebi:67133				UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(2-)		C17H26N4O15P2	FUUMLYWEEZBCQR-UINYWEPJSA-L	UDP-4-amino-4,6-dideoxy-N-acetyl-alpha-D-glucosamine(2-)	588.35370	InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-2/t6-,8-,10-,11-,12-,13+,14-,15-,16-/m1/s1	UDP-4-amino-4,6-dideoxy-N-acetyl-alpha-D-glucosamine dianion	uridine 5'-{3-[2-acetamido-4-amino-4,6-dideoxy-D-glucopyranosyl] diphosphate}	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N	UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose dianion				metacyc	CPD-13846;	;formula	C17H26N4O15P2;	;pmid	17087520	21542610
chebi:35468				triazene		InChI=1S/H3N3/c1-3-2/h(H3,1,2)	NN=N	triazene	H3N3	45.04404	triaz-1-ene	AYNNSCRYTDRFCP-UHFFFAOYSA-N	1-triazene				cas	15056-34-5;	;gmelin	49028;	;formula	H3N3
chebi:110187				2-amino-3-(4-chlorophenyl)propanoic acid		NIGWMJHCCYYCSF-UHFFFAOYSA-N	C9H10ClNO2	199.634	InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)	C1=CC(=CC=C1CC(C(=O)O)N)Cl				lincs	LSM-21632;	;formula	C9H10ClNO2
chebi:120952				2-[(5,6-dithiophen-2-yl-1,2,4-triazin-3-yl)oxy]-N-methyl-N-phenylacetamide		408.500	CN(C1=CC=CC=C1)C(=O)COC2=NC(=C(N=N2)C3=CC=CS3)C4=CC=CS4	InChI=1S/C20H16N4O2S2/c1-24(14-7-3-2-4-8-14)17(25)13-26-20-21-18(15-9-5-11-27-15)19(22-23-20)16-10-6-12-28-16/h2-12H,13H2,1H3	C20H16N4O2S2	FMWGSZQUFNQLNF-UHFFFAOYSA-N		chebi:13248		lincs	LSM-32395;	;formula	C20H16N4O2S2
chebi:94358				2-[1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid		InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)	C35H36ClNO3S	UCHDWCPVSPXUMX-UHFFFAOYSA-N	586.186	CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O				lincs	LSM-5022;	;formula	C35H36ClNO3S
chebi:114932				N-[1-(2-furanyl)-3-(2-furanylmethylamino)-3-oxoprop-1-en-2-yl]-2-furancarboxamide		C1=COC(=C1)CNC(=O)C(=CC2=CC=CO2)NC(=O)C3=CC=CO3	InChI=1S/C17H14N2O5/c20-16(18-11-13-5-2-8-23-13)14(10-12-4-1-7-22-12)19-17(21)15-6-3-9-24-15/h1-10H,11H2,(H,18,20)(H,19,21)	C17H14N2O5	326.304	YBQNMTCWAUEUQU-UHFFFAOYSA-N		chebi:51569		lincs	LSM-26395;	;formula	C17H14N2O5
chebi:58012				strictosidine aglycone(1+)		HXLWDALZXJIPSY-LPIRWUFSSA-O	InChI=1S/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/p+1/t12-,15+,18+,21-/m1/s1	369.43420	(1S)-1-{[(2R,3R,4S)-2-hydroxy-5-(methoxycarbonyl)-3-ethenyl-3,4-dihydro-2H-pyran-4-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carbolin-2-ium	strictosidine aglycone cation	[H][C@@]1(C[C@H]2[C@@H](C=C)[C@H](O)OC=C2C(=O)OC)[NH2+]CCc2c1[nH]c1ccccc21	C21H25N2O4				formula	C21H25N2O4
chebi:31332				caffeine monohydrate		InChI=1S/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2	1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione hydrate	3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrate	O.Cn1cnc2n(C)c(=O)n(C)c(=O)c12	C8H12N4O3	LCHGOKZNRDAXEK-UHFFFAOYSA-N	212.20604	C8H10N4O2.H2O				beilstein	4033904;	;drugbank	DB00201;	;kegg	D01453;	;formula	C8H12N4O3	C8H10N4O2.H2O;	;cas	5743-12-4
chebi:73848				Gln-Gly		C7H13N3O4	N[C@@H](CCC(N)=O)C(=O)NCC(O)=O	L-glutaminylglycine	glutaminylglycine	InChI=1S/C7H13N3O4/c8-4(1-2-5(9)11)7(14)10-3-6(12)13/h4H,1-3,8H2,(H2,9,11)(H,10,14)(H,12,13)/t4-/m0/s1	203.19580	L-Gln-Gly	QG	JEFZIKRIDLHOIF-BYPYZUCNSA-N	Glutaminyl-Glycine		chebi:46761		hmdb	HMDB28797;	;reaxys	1727353;	;formula	C7H13N3O4;	;pmid	23218487
chebi:26433				pyrimidine 2'-deoxyribonucleoside diphosphate		pyrimidine 2'-deoxyribonucleoside diphosphates		chebi:26437	chebi:17955		
chebi:113877				LSM-25309		InChI=1S/C30H40N4O4/c1-21-18-34(22(2)20-35)29(36)26-16-24(15-14-23-10-6-4-7-11-23)17-31-28(26)38-27(21)19-33(3)30(37)32-25-12-8-5-9-13-25/h4,6-7,10-11,14-17,21-22,25,27,35H,5,8-9,12-13,18-20H2,1-3H3,(H,32,37)/t21-,22-,27-/m0/s1	C30H40N4O4	HITOKJYCRKZWGL-BERHBOFZSA-N	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)NC3CCCCC3)C=CC4=CC=CC=C4)[C@@H](C)CO	520.664				lincs	LSM-25309;	;formula	C30H40N4O4
chebi:118313				2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]ethyl]benzamide		C23H25F4N3O4	VDBDKUPLXIXHLN-PWIZWCRZSA-N	483.457	C1C[C@H]([C@H](O[C@@H]1CCNC(=O)C2=CC=CC=C2F)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	InChI=1S/C23H25F4N3O4/c24-18-4-2-1-3-17(18)21(32)28-12-11-16-9-10-19(20(13-31)34-16)30-22(33)29-15-7-5-14(6-8-15)23(25,26)27/h1-8,16,19-20,31H,9-13H2,(H,28,32)(H2,29,30,33)/t16-,19+,20+/m0/s1				lincs	LSM-29762;	;formula	C23H25F4N3O4
chebi:97508				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		517.574	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5	ZGXOXQUBSYKGRY-OMUOKKHMSA-N	InChI=1S/C29H31N3O6/c1-36-24-5-3-2-4-19(24)16-31-27(34)15-21-14-23-22-13-20(32-28(35)12-18-8-10-30-11-9-18)6-7-25(22)38-29(23)26(17-33)37-21/h2-11,13,21,23,26,29,33H,12,14-17H2,1H3,(H,31,34)(H,32,35)/t21-,23+,26-,29-/m0/s1	C29H31N3O6				lincs	LSM-8887;	;formula	C29H31N3O6
chebi:103728				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		JMPHEZKYQLUQMM-HRGDABNKSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CNC	InChI=1S/C29H47N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h13-14,16,20-23,27,30,33H,5-12,15,17-19H2,1-4H3,(H,31,34)/t20-,21+,22+,27+/m0/s1	517.702	C29H47N3O5		chebi:24995		lincs	LSM-15072;	;formula	C29H47N3O5
chebi:53464				alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		MMX	(GlcNAc)2 (Man)3 (Xyl)1	alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylopyranosyl-(->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	InChI=1S/C39H66N2O30/c1-9(46)40-17-23(53)30(14(5-44)63-34(17)60)68-35-18(41-10(2)47)24(54)31(15(6-45)66-35)69-39-33(71-37-27(57)19(49)11(48)7-61-37)32(70-38-29(59)26(56)21(51)13(4-43)65-38)22(52)16(67-39)8-62-36-28(58)25(55)20(50)12(3-42)64-36/h11-39,42-45,48-60H,3-8H2,1-2H3,(H,40,46)(H,41,47)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34?,35+,36+,37+,38-,39+/m1/s1	1042.93670	ZMOFNTJDOXHCRX-BIRNKKPFSA-N	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	Man-alpha-(1->6)-[Man-alpha-(1->3)]-[Xyl-beta-(1->2)]-Man-beta-(1->4)-GlcNAc-beta-(1->4)-GlcNAc	C39H66N2O30	alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc	Manalpha1-3(Manalpha1-6)(Xylbeta1-2)Manbeta1-4GlcNAcbeta1-4GlcNAc	Manalpha1->6(Manalpha1->3)(Xylbeta1->2)Manbeta1->4GlcNAcbeta1->4GlcNAc				kegg	G00471;	;pmid	12423885	11791722	18203810	9621106	12433493	9530960	25240757;	;formula	C39H66N2O30;	;reaxys	5474286
chebi:124831				4-chloro-N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		LRWRZSQCEACSFH-GAKIBJFNSA-N	536.085	C26H34ClN3O5S	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	InChI=1S/C26H34ClN3O5S/c1-17-13-30(18(2)16-31)26(32)23-12-21(28-36(33,34)22-9-6-20(27)7-10-22)8-11-24(23)35-25(17)15-29(3)14-19-4-5-19/h6-12,17-19,25,28,31H,4-5,13-16H2,1-3H3/t17-,18-,25+/m1/s1		chebi:35358		lincs	LSM-36273;	;formula	C26H34ClN3O5S
chebi:111458				7-[(3-hydroxy-3,4-dihydro-2H-benzo[h]quinolin-1-yl)methyl]-5-thiazolo[3,2-a]pyrimidinone		C1C(CN(C2=C1C=CC3=CC=CC=C32)CC4=CC(=O)N5C=CSC5=N4)O	OJDHOYJFMJIZCR-UHFFFAOYSA-N	C20H17N3O2S	InChI=1S/C20H17N3O2S/c24-16-9-14-6-5-13-3-1-2-4-17(13)19(14)22(12-16)11-15-10-18(25)23-7-8-26-20(23)21-15/h1-8,10,16,24H,9,11-12H2	363.435				lincs	LSM-22914;	;formula	C20H17N3O2S
chebi:119056				N-[(2S,3R,6S)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		InChI=1S/C18H28N2O5/c21-11-16-15(20-18(23)13-5-7-24-8-6-13)4-3-14(25-16)9-17(22)19-10-12-1-2-12/h3-4,12-16,21H,1-2,5-11H2,(H,19,22)(H,20,23)/t14-,15-,16-/m1/s1	LATIXEUUNJKTQG-BZUAXINKSA-N	C18H28N2O5	352.426	C1CC1CNC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3CCOCC3				lincs	LSM-30505;	;formula	C18H28N2O5
chebi:103593				N-[(3R,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		ZQNJSJYLLBSSCW-IULAASEQSA-N	C36H45N3O6	615.760	InChI=1S/C36H45N3O6/c1-25-22-39(26(2)24-40)36(43)31-21-30(37-34(41)28-14-7-5-8-15-28)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-38(4)35(42)29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,40H,11-13,20,22-24H2,1-4H3,(H,37,41)/t25-,26-,27+,33-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4		chebi:24995		lincs	LSM-14937;	;formula	C36H45N3O6
chebi:77010				1beta-methylseleno-N-acetyl-D-galactosamine		selenosugar B	C9H17NO5Se	MeSebGalNac	MeSe-beta-GalNAc	AZZZNYGPGINRNT-ZEBDFXRSSA-N	C[Se][C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	InChI=1S/C9H17NO5Se/c1-4(12)10-6-8(14)7(13)5(3-11)15-9(6)16-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7+,8-,9+/m1/s1	methyl 2-(acetylamino)-2-deoxy-1-seleno-beta-D-galactopyranoside	298.19000				kegg	C18893;	;pmid	12441402	17165831	15963339	16600319;	;formula	C9H17NO5Se
chebi:112380				(5R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-butyl-4,5-dihydroimidazol-2-amine		C17H21F6N3	381.360	OJDAJFVUJSNUHG-CQSZACIVSA-N	InChI=1S/C17H21F6N3/c1-2-3-4-14-10-25-15(24)26(14)6-5-11-7-12(16(18,19)20)9-13(8-11)17(21,22)23/h7-9,14H,2-6,10H2,1H3,(H2,24,25)/t14-/m1/s1	CCCC[C@@H]1CN=C(N1CCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)N				lincs	LSM-23792;	;formula	C17H21F6N3
chebi:126543				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3CCCCC3)[C@@H](C)CO	InChI=1S/C29H48N4O4/c1-21-17-33(22(2)20-34)29(36)25-16-24(30-28(35)12-9-15-31(3)4)13-14-26(25)37-27(21)19-32(5)18-23-10-7-6-8-11-23/h13-14,16,21-23,27,34H,6-12,15,17-20H2,1-5H3,(H,30,35)/t21-,22+,27-/m1/s1	516.717	C29H48N4O4	INYWTFJFDLXYAH-UMTXDNHDSA-N				lincs	LSM-38107;	;formula	C29H48N4O4
chebi:127779				N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		USUNOONMJLZZRB-UMDYSXRGSA-N	571.792	InChI=1S/C33H53N3O5/c1-23-19-36(24(2)22-37)33(39)29-18-28(34-32(38)27-11-6-5-7-12-27)15-16-30(29)41-25(3)10-8-9-17-40-31(23)21-35(4)20-26-13-14-26/h15-16,18,23-27,31,37H,5-14,17,19-22H2,1-4H3,(H,34,38)/t23-,24+,25+,31-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4CC4	C33H53N3O5		chebi:24995		lincs	LSM-39336;	;formula	C33H53N3O5
chebi:107013				N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		C31H45N3O7S	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-42(5,38)39)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)30(36)17-25-12-7-6-8-13-25/h6-8,12-15,18,22-24,29,32,35H,9-11,16-17,19-21H2,1-5H3/t22-,23+,24+,29+/m1/s1	VOOFHSDUWYITSP-MSCBGTKOSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	603.772		chebi:24995		lincs	LSM-18367;	;formula	C31H45N3O7S
chebi:123141				3-bromo-4-methoxy-N-[(propan-2-ylamino)-sulfanylidenemethyl]benzamide		InChI=1S/C12H15BrN2O2S/c1-7(2)14-12(18)15-11(16)8-4-5-10(17-3)9(13)6-8/h4-7H,1-3H3,(H2,14,15,16,18)	331.230	CC(C)NC(=S)NC(=O)C1=CC(=C(C=C1)OC)Br	C12H15BrN2O2S	MBVNCKWMUMLRFQ-UHFFFAOYSA-N				lincs	LSM-34583;	;formula	C12H15BrN2O2S
chebi:103250				LSM-14594		C26H33N5O4	479.572	InChI=1S/C26H33N5O4/c1-3-5-16-8-9-21-22-19(13-30(21)25(16)34)20(14-32)23(31(22)26(35)17-6-4-7-17)24(33)27-11-10-18-12-29(2)15-28-18/h3,5,8-9,12,15,17,19-20,22-23,32H,4,6-7,10-11,13-14H2,1-2H3,(H,27,33)/t19-,20-,22+,23-/m1/s1	CC=CC1=CC=C2[C@@H]3[C@H](CN2C1=O)[C@H]([C@@H](N3C(=O)C4CCC4)C(=O)NCCC5=CN(C=N5)C)CO	UQZMKBRPQWZRBW-YXPKMTABSA-N		chebi:22475		lincs	LSM-14594;	;formula	C26H33N5O4
chebi:121944				2-[4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-piperidinyl]-3-nitropyridine		InChI=1S/C20H21N5O3/c1-28-16-6-4-14(5-7-16)17-13-18(23-22-17)15-8-11-24(12-9-15)20-19(25(26)27)3-2-10-21-20/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,22,23)	COC1=CC=C(C=C1)C2=NNC(=C2)C3CCN(CC3)C4=C(C=CC=N4)[N+](=O)[O-]	RXYLMVYPPGECAL-UHFFFAOYSA-N	C20H21N5O3	379.413				lincs	LSM-33387;	;formula	C20H21N5O3
chebi:114329				[4-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone		XEYOWLVKDVCITP-UHFFFAOYSA-N	InChI=1S/C25H20N6O3/c32-22(17-5-2-1-3-6-17)18-8-9-19-20(15-18)31-16-26-28-24(31)23(27-19)29-10-12-30(13-11-29)25(33)21-7-4-14-34-21/h1-9,14-16H,10-13H2	C1CN(CCN1C2=NC3=C(C=C(C=C3)C(=O)C4=CC=CC=C4)N5C2=NN=C5)C(=O)C6=CC=CO6	452.466	C25H20N6O3		chebi:22726		lincs	LSM-25789;	;formula	C25H20N6O3
chebi:104291				1-(4-methoxyphenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C	470.562	PJDHXRQRCWLMLV-SEPYTNNBSA-N	InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-22-11-8-19(12-21(22)24(30)29(3)14-23(16)33-5)28-25(31)27-18-6-9-20(32-4)10-7-18/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17-,23-/m1/s1	C25H34N4O5		chebi:24995		lincs	LSM-15656;	;formula	C25H34N4O5
chebi:57332				crotonoyl-CoA(4-)		KFWWCMJSYSSPSK-PAXLJYGASA-J	InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/b5-4+/t14-,18-,19-,20+,24-/m1/s1	(2E)-butenoyl-CoA	C25H36N7O17P3S	831.57600	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-but-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(E)-but-2-enoyl-CoA(4-)		chebi:58342		formula	C25H36N7O17P3S
chebi:8666				Pyridostigmine bromide		Mestinon (TN)	Pyridostigmine bromide	C9H13N2O2.Br				cas	101-26-8;	;kegg	D00487;	;formula	C9H13N2O2.Br
chebi:46345		chebi:2054	chebi:46343		5-fluorouracil		5-fluoropyrimidine-2,4(1H,3H)-dione	fluorouracilo	GHASVSINZRGABV-UHFFFAOYSA-N	C4H3FN2O2	5-FU	5-Fluorouracil	5-Fluoracil	Fc1c[nH]c(=O)[nH]c1=O	fluorouracil	5-fluorouracil	fluorouracilum	InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)	5-Fluoropyrimidine-2,4-dione	130.07730	Fluorouracil				wikipedia	Fluorouracil;	;cas	51-21-8;	;lincs	LSM-4261;	;kegg	D00584	C07649;	;hmdb	HMDB14684;	;formula	C4H3FN2O2	130.07730;	;beilstein	127172;	;drugbank	DB00544;	;pdbechem	URF;	;reaxys	127172;	;pmid	11356943	19023200	14769231	12520460
chebi:38833				decanamide		decan-1-amide	171.27988	n-decanamide	TUTWLYPCGCUWQI-UHFFFAOYSA-N	decylamide	C10H21NO	decanamide	InChI=1S/C10H21NO/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H2,11,12)	decanoic acid amide	CCCCCCCCCC(N)=O	capramide		chebi:29348		beilstein	906917;	;cas	2319-29-1;	;gmelin	794490;	;formula	C10H21NO
chebi:66872				potassium fluoride		Potassium fluorure	potassium fluoride	58.09670	FK	[F-].[K+]	Fluorure de potassium	InChI=1S/FH.K/h1H;/q;+1/p-1	NROKBHXJSPEDAR-UHFFFAOYSA-M				wikipedia	Potassium_fluoride;	;beilstein	3902818;	;formula	FK;	;cas	7789-23-3;	;pmid	22169214	21636316	22721409	21486073	22777777	22013284	21863787	22700337	22359362	21412559;	;reaxys	11339017	3902818
chebi:106527				(5S,6R,9S)-14-(benzenesulfonamido)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		InChI=1S/C27H38N4O6S/c1-18(2)28-27(33)31-15-19(3)25(36-6)16-30(5)26(32)23-13-12-21(14-24(23)37-17-20(31)4)29-38(34,35)22-10-8-7-9-11-22/h7-14,18-20,25,29H,15-17H2,1-6H3,(H,28,33)/t19-,20+,25-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	VGEAOMRMXWKHAS-OHUGHZGNSA-N	546.681	C27H38N4O6S		chebi:24995		lincs	LSM-17885;	;formula	C27H38N4O6S
chebi:15342		chebi:40798	chebi:13702	chebi:2381	chebi:22155		acenaphthoquinone		C12H6O2	acenaphthodione	182.17484	Aq	diketoacenaphthene	ACENAPHTHENEQUINONE	Acenaphthenequinone	acenaphthylene-1,2-dione	1,2-acenaphthylenedione	acenaphthylene-1,2-quinone	1,2-acenaphthenequinone	AFPRJLBZLPBTPZ-UHFFFAOYSA-N	acenaphthylenedione	acenaphthene quinone	1,2-acenaphthenedione	Acenaphthoquinone	acenaphthene-1,2-dione	AcQ	O=c1c2cccc3cccc(c23)c1=O	InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H	1,2-Diketoacenaphthene		chebi:25622		wikipedia	Acenaphthoquinone;	;beilstein	879172;	;pdbechem	ANQ;	;kegg	C02807;	;formula	C12H6O2;	;gmelin	143091;	;cas	82-86-0;	;pdb	1OAX;	;pmid	22010712	1650428	17082565	14500876	22779655	21941409	17925309;	;reaxys	879172
chebi:89972				PC(P-18:0/16:1(9Z))		GPCho(34:1)	PC(18:0/16:1)	PC(34:1)	Phosphatidylcholine(18:0/16:1n7)	Phosphatidylcholine(34:1)	PC(18:0/16:1n7)	1-(1-Enyl-stearoyl)-2-palmitoleoyl-sn-glycero-3-phosphocholine	Lecithin	Phosphatidylcholine(18:0/16:1)	GPCho(18:0/16:1n7)	744.078	GPCho(18:0/16:1)	KMNVIRCHUMQGHD-RCINKDPXSA-N	(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(18:0/16:1w7)	InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h17,19,34,37,41H,6-16,18,20-33,35-36,38-40H2,1-5H3/b19-17-,37-34-/t41-/m1/s1	PC(18:0/16:1w7)	C([C@@](CO/C=C\\CCCCCCCCCCCCCCCC)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:0/16:1w7)	C42H82NO7P	PC aa C34:1		chebi:36313		hmdb	HMDB11240;	;pmid	24023812;	;formula	C42H82NO7P
chebi:72882				cardiolipin 66:2(2-)		C75H140O17P2	CL 66:2		chebi:62237		pmid	19656950;	;formula	C75H140O17P2
chebi:119914				N-[3-[3-(4-fluorophenyl)-1-oxoprop-2-enyl]phenyl]acetamide		CC(=O)NC1=CC=CC(=C1)C(=O)C=CC2=CC=C(C=C2)F	GRFCLYLDLHMARH-UHFFFAOYSA-N	InChI=1S/C17H14FNO2/c1-12(20)19-16-4-2-3-14(11-16)17(21)10-7-13-5-8-15(18)9-6-13/h2-11H,1H3,(H,19,20)	C17H14FNO2	283.298		chebi:23086		lincs	LSM-31358;	;formula	C17H14FNO2
chebi:118457				N-[(2-fluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]-2-oxanyl]acetamide		466.525	BEKOLHWPUBERJD-JRGCBEDISA-N	C22H27FN2O6S	COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC=CC=C3F	InChI=1S/C22H27FN2O6S/c1-30-16-6-9-18(10-7-16)32(28,29)25-20-11-8-17(31-21(20)14-26)12-22(27)24-13-15-4-2-3-5-19(15)23/h2-7,9-10,17,20-21,25-26H,8,11-14H2,1H3,(H,24,27)/t17-,20+,21-/m1/s1				lincs	LSM-29906;	;formula	C22H27FN2O6S
chebi:125099				(1S,5R)-7-[4-(4-methoxyphenyl)phenyl]-N-propyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide		MHHJYUYHFZQAMB-WCRBZPEASA-N	365.470	InChI=1S/C22H27N3O2/c1-3-12-23-22(26)25-13-19-21(20(14-25)24-19)17-6-4-15(5-7-17)16-8-10-18(27-2)11-9-16/h4-11,19-21,24H,3,12-14H2,1-2H3,(H,23,26)/t19-,20+,21?	CCCNC(=O)N1C[C@@H]2C([C@H](C1)N2)C3=CC=C(C=C3)C4=CC=C(C=C4)OC	C22H27N3O2				lincs	LSM-36561;	;formula	C22H27N3O2
chebi:31753				leucomycin V		C35H59NO13	Leucomycin V	XYJOGTQLTFNMQG-KJHBSLKPSA-N	701.84190	InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3/b10-9+,13-11+/t19-,20-,21-,22+,23+,24+,25-,27+,28-,29-,30-,31+,32+,33+,34+,35-/m1/s1	CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\\C=C\\C=C\\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C	[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxooxacyclohexadeca-11,13-dien-7-yl]acetaldehyde		chebi:25105	chebi:25022		cas	22875-15-6;	;kegg	C13103	D02269	C14064;	;pmid	3172452	10383920	17724653	3613074	3221431;	;formula	C35H59NO13
chebi:52834				DY-751(1-)		C42H51N2O9S2	791.99200	SFSBZTYYAVSYOD-UHFFFAOYSA-M	InChI=1S/C42H52N2O9S2/c1-9-44-35-26-36-32(25-31(35)28(2)27-41(44,6)7)29(23-38(53-36)40(3,4)5)15-11-10-12-16-37-42(8,20-13-17-39(45)46)33-24-30(55(50,51)52)18-19-34(33)43(37)21-14-22-54(47,48)49/h10-12,15-16,18-19,23-27H,9,13-14,17,20-22H2,1-8H3,(H2-,45,46,47,48,49,50,51,52)/p-1	2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)penta-2,4-dien-1-ylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)C(C)(C)C		chebi:33554		formula	C42H51N2O9S2
chebi:77595				(R)-tosufloxacin(1+)		C19H16F3N4O3	[NH3+][C@@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F	WUWFMDMBOJLQIV-SNVBAGLBSA-O	InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)/p+1/t10-/m1/s1	(3R)-1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium	405.35000		chebi:77588		formula	C19H16F3N4O3
chebi:88965				Ethyl cyclohexanecarboxylate		ethyl cyclohexanecarboxylate	CCOC(C1CCCCC1)=O	Ethyl cyclohexanoate	FEMA 3544	Ethyl cyclohexanocarboxylate	JJOYCHKVKWDMEA-UHFFFAOYSA-N	InChI=1S/C9H16O2/c1-2-11-9(10)8-6-4-3-5-7-8/h8H,2-7H2,1H3	Ethoxycarbonylcyclohexane	Ethyl cyclohexylcarboxylate	Ethyl hexahydrobenzoate	Ethyl cyclohexylformate	C9H16O2	Ethyl cyclohexylmethanoate	156.222	Cyclohexanecarboxylic acid, ethyl ester				cas	3289-28-9;	;hmdb	HMDB33167;	;pmid	23454028;	;formula	C9H16O2
chebi:85859				diacylglycerol 42:10		diacylglycerol (42:10)	[*]OCC(CO[*])O[*]	DG(42:10)	C45H68O5	689.0184		chebi:18035		formula	C45H68O5
chebi:72511				sphingomyelin 32:3		C37H71N2O6P	670.5049415999999	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	SM(32:3)	sphingomyelin(32:3)	SM 32:3		chebi:64583		formula	C37H71N2O6P
chebi:117875				1-cyclohexyl-3-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C35H53N5O5	623.827	NGSMHOKAGHIENU-ZLFFOLKFSA-N	InChI=1S/C35H53N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,41H,5-12,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26-,27+,33+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-29324;	;formula	C35H53N5O5
chebi:133075				class I yanuthone		class 1 yanuthones	class 1 yanuthone	class I yanuthones		chebi:133070		pmid	25293978;	;formula	
chebi:68796				Duplicate orcinol		5-methylresorcinol	C7H14O2	BZAGJYCWNQDHSO-UHFFFAOYSA-N	130.18490	InChI=1S/C7H14O2/c1-5-2-6(8)4-7(9)3-5/h5-9H,2-4H2,1H3	[H]OC1C([H])C(O[H])C([H])C(C1[H])C([H])([H])[H]				pmid	15921417;	;formula	C7H14O2
chebi:66438				schweinfurthin H		510.61850	[H][C@]12Cc3cc(\\C=C\\c4cc(O)c5CC(O)C(C)(C)Oc5c4)cc(OC)c3O[C@]1(C)C[C@@H](O)[C@@H](O)C2(C)C	InChI=1S/C30H38O7/c1-28(2)24-13-18-9-16(12-23(35-6)26(18)37-30(24,5)15-21(32)27(28)34)7-8-17-10-20(31)19-14-25(33)29(3,4)36-22(19)11-17/h7-12,21,24-25,27,31-34H,13-15H2,1-6H3/b8-7+/t21-,24-,25?,27-,30-/m1/s1	RFLJGOACFXZRHJ-ZHIKFPNPSA-N	(2S,3R,4aR,9aR)-7-[(E)-2-(3,5-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-chromen-7-yl)ethenyl]-5-methoxy-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthene-2,3-diol	C30H38O7				reaxys	11042131;	;formula	C30H38O7;	;pmid	17326683
chebi:28459		chebi:10254	chebi:22397		D-alpha-glutamyl phosphate		alpha-D-Glutamyl phosphate	YHMNHCAJNORJNE-GSVOUGTGSA-N	227.10920	InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/t3-/m1/s1	D-alpha-glutamyl dihydrogen phosphate	N[C@H](CCC(O)=O)C(=O)OP(O)(O)=O	D-glutam-1-yl dihydrogen phosphate	(4R)-4-amino-5-oxo-5-(phosphonooxy)pentanoic acid	C5H10NO7P		chebi:50163		kegg	C03734;	;formula	C5H10NO7P
chebi:724125				methyl 5-aminolevulinate		C6H11NO3	5-aminolevulinic acid methyl ester	COC(=O)CCC(=O)CN	aminolevulinic acid methyl ester	145.15640	InChI=1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3	Methyl aminolevulinate	methyl 5-amino-4-oxopentanoate	methyl delta-aminolevulinate	YUUAYBAIHCDHHD-UHFFFAOYSA-N		chebi:60638		wikipedia	Methyl_Aminolevulinate;	;kegg	D08204;	;formula	C6H11NO3;	;cas	33320-16-0;	;drugbank	DB00992;	;pmid	22971196	23046014	21197524	21254852	22785615	22949035	22582911	23212624	21978711;	;reaxys	5921212
chebi:79185				4-O-dimethylallyl-L-tyrosine		O-prenyltyrosine	O-prenyl-L-tyrosine	4-O-prenyl-L-tyrosine	C14H19NO3	O-dimethylallyltyrosine	CC(C)=CCOc1ccc(C[C@H](N)C(O)=O)cc1	O-(3-methylbut-2-en-1-yl)-L-tyrosine	O-dimethylallyl-L-tyrosine	249.30560	InChI=1S/C14H19NO3/c1-10(2)7-8-18-12-5-3-11(4-6-12)9-13(15)14(16)17/h3-7,13H,8-9,15H2,1-2H3,(H,16,17)/t13-/m0/s1	DVPQPQUTSYCKEZ-ZDUSSCGKSA-N				metacyc	CPD-16653;	;formula	C14H19NO3;	;reaxys	11092753
chebi:95398				N-[(3R,9S,10S)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h13-18,20,24-26,28,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26+,32+/m0/s1	C35H50N4O6	LKIIRWUIYHEPDR-KYFCECMNSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4	622.796		chebi:24995		lincs	LSM-6777;	;formula	C35H50N4O6
chebi:93703				3-amino-2-[(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3-mercapto-2-propenenitrile		InChI=1S/C10H8N2O2S/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,14-15H,12H2	CTSHLCWTPAQAAB-UHFFFAOYSA-N	C10H8N2O2S	220.249	C1=CC(=O)C(=CC1=CC(=C(N)S)C#N)O				lincs	LSM-4187;	;formula	C10H8N2O2S
chebi:124979				1-[(1R)-1-(hydroxymethyl)-7-methoxy-1',9-dimethyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-(2-pyridinyl)ethanone		C26H32N4O3	448.558	HHZIVAOUVNHDPW-QFIPXVFZSA-N	CN1CCC2(CC1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)CC5=CC=CC=N5	InChI=1S/C26H32N4O3/c1-28-12-9-26(10-13-28)17-30(23(32)14-18-6-4-5-11-27-18)22(16-31)25-24(26)20-8-7-19(33-3)15-21(20)29(25)2/h4-8,11,15,22,31H,9-10,12-14,16-17H2,1-3H3/t22-/m0/s1				lincs	LSM-36439;	;formula	C26H32N4O3
chebi:123274				benzenesulfonic acid [4-[[[2-(4-chlorophenoxy)-1-oxoethyl]hydrazinylidene]methyl]-2-ethoxyphenyl] ester		InChI=1S/C23H21ClN2O6S/c1-2-30-22-14-17(8-13-21(22)32-33(28,29)20-6-4-3-5-7-20)15-25-26-23(27)16-31-19-11-9-18(24)10-12-19/h3-15H,2,16H2,1H3,(H,26,27)	488.943	C23H21ClN2O6S	GDMCLJAXLQBOAD-UHFFFAOYSA-N	CCOC1=C(C=CC(=C1)C=NNC(=O)COC2=CC=C(C=C2)Cl)OS(=O)(=O)C3=CC=CC=C3		chebi:83352		lincs	LSM-34716;	;formula	C23H21ClN2O6S
chebi:16587		chebi:1292	chebi:49387	chebi:19795	chebi:11661	chebi:57827		20-hydroxyecdysone		[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)(C)O	20-hydroxyecdysone	beta-Ecdysone	20-OH ecdysone	Crustecdysone	beta-Ecdysterone	(22R)-2beta,3beta,14alpha,20,22,25-hexahydroxy-5beta-cholest-7-en-6-one	20-Hydroxyecdysone	C27H44O7	480.63406	InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1	Ecdysterone	NKDFYOWSKOHCCO-YPVLXUMRSA-N		chebi:35348		wikipedia	20-Hydroxyecdysone;	;cas	5289-74-7;	;pdbechem	20E;	;kegg	C02633;	;hmdb	HMDB30180;	;formula	C27H44O7;	;lipid_maps_instance	LMST01010209;	;metacyc	CPD-276;	;reaxys	1917578;	;knapsack	C00003654;	;pmid	15609826	25593010	8748375
chebi:98483				N-[(2S,3S)-4-[(4-fluorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylpyrazine-2-carboxamide		468.544	C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@@H](CN(C)C(=O)C2=NC=CN=C2)OC	InChI=1S/C21H29FN4O5S/c1-15(20(31-4)13-25(3)21(28)19-11-23-9-10-24-19)12-26(16(2)14-27)32(29,30)18-7-5-17(22)6-8-18/h5-11,15-16,20,27H,12-14H2,1-4H3/t15-,16-,20+/m0/s1	DJBLUNZOFTWTAE-TWOQFEAHSA-N	C21H29FN4O5S		chebi:35358		lincs	LSM-9862;	;formula	C21H29FN4O5S
chebi:96521				N-[[(4R,5R)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide		C27H33FN2O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@H](C)CO	InChI=1S/C27H33FN2O5S/c1-18-15-30(19(2)17-31)36(33,34)26-13-10-22(20-6-4-5-7-20)14-24(26)35-25(18)16-29(3)27(32)21-8-11-23(28)12-9-21/h6,8-14,18-19,25,31H,4-5,7,15-17H2,1-3H3/t18-,19-,25+/m1/s1	516.627	KAJKYFHMOFZFFV-RRQZXNHTSA-N				lincs	LSM-7900;	;formula	C27H33FN2O5S
chebi:95991				N-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		SOBUUYUTYHYENZ-IZVMNLJQSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3F)O[C@H]1CN(C)C(=O)C4CCCCC4)[C@@H](C)CO	C30H36FN3O4	521.624	InChI=1S/C30H36FN3O4/c1-20-17-34(21(2)19-35)30(37)25-15-22(13-14-23-9-7-8-12-26(23)31)16-32-28(25)38-27(20)18-33(3)29(36)24-10-5-4-6-11-24/h7-9,12,15-16,20-21,24,27,35H,4-6,10-11,17-19H2,1-3H3/t20-,21-,27-/m0/s1				lincs	LSM-7370;	;formula	C30H36FN3O4
chebi:36303				chlorin		chlorin	C20H16N4	SURLGNKAQXKNSP-DBLYXWCISA-N	312.36800	C1Cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3	2,3-dihydroporphyrin	2,3-dihydro-21H,23H-porphine	InChI=1S/C20H16N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-6,9-12,21,24H,7-8H2/b15-9-,16-10-,19-11-,20-12-				cas	2683-84-3;	;wikipedia	Chlorin;	;beilstein	1224199	309943;	;reaxys	309943;	;formula	C20H16N4
chebi:109630				2,4-dichlorobenzoic acid [2-[[[[4-[(2,2-dimethyl-1-oxopropyl)amino]phenyl]-oxomethyl]hydrazinylidene]methyl]phenyl] ester		VMRMXLSQHMRHLT-UHFFFAOYSA-N	C26H23Cl2N3O4	InChI=1S/C26H23Cl2N3O4/c1-26(2,3)25(34)30-19-11-8-16(9-12-19)23(32)31-29-15-17-6-4-5-7-22(17)35-24(33)20-13-10-18(27)14-21(20)28/h4-15H,1-3H3,(H,30,34)(H,31,32)	CC(C)(C)C(=O)NC1=CC=C(C=C1)C(=O)NN=CC2=CC=CC=C2OC(=O)C3=C(C=C(C=C3)Cl)Cl	512.385				lincs	LSM-21058;	;formula	C26H23Cl2N3O4
chebi:28354		chebi:19038	chebi:621		1-deoxy-D-xylulose		1-deoxy-D-xylulose	134.13050	IGUZJYCAXLYZEE-RFZPGFLSSA-N	1-deoxy-D-threo-pent-2-ulose	1-Deoxy-D-xylulose	[H][C@@](O)(CO)[C@]([H])(O)C(C)=O	InChI=1S/C5H10O4/c1-3(7)5(9)4(8)2-6/h4-6,8-9H,2H2,1H3/t4-,5-/m1/s1	C5H10O4				kegg	C06257;	;knapsack	C00018095;	;formula	C5H10O4
chebi:89340				PG(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z))		PG(18:3w6/22:4w6)	GPG(18:3/22:4)	C46H77O10P	PG(40:7)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid	PG(18:3n6/22:4n6)	1-g-Linolenoyl-2-adrenoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(18:3n6/22:4n6)	1-gamma-Linolenoyl-2-adrenoyl-sn-glycero-3-phosphoglycerol	InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26-29,43-44,47-48H,3-10,15-16,20,24-25,30-42H2,1-2H3,(H,51,52)/b13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-/t43-,44+/m0/s1	Phosphatidylglycerol(18:3w6/22:4w6)	PG(18:3/22:4)	Phosphatidylglycerol(40:7)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	FCDCKTDFYQEOAD-YQPREKOFSA-N	1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-glycerol)	GPG(18:3w6/22:4w6)	GPG(40:7)	GPG(18:3n6/22:4n6)	821.073	Phosphatidylglycerol(18:3/22:4)		chebi:17517		hmdb	HMDB10671;	;pmid	20671299;	;formula	C46H77O10P
chebi:82939				beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(2-)		beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(2-)	ganglioside GD1b(2-)	C52H82N4O39R2	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(C)=O)(O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]3CO)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)C([O-])=O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O		chebi:79346		pmid	12629211;	;formula	C52H82N4O39R2
chebi:45049				2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol		347.22142	2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol	((2R,3R,5R)-5-(2-AMINO-6-HYDROXY-9H-PURIN-9-YL)-3-HYDROXY-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE	C10H14N5O7P	[H]Oc1nc(nc2n(c([H])nc12)[C@]1([H])O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]([H])(O[H])C1([H])[H])N([H])[H]	InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1	LTFMZDNNPPEQNG-KVQBGUIXSA-N		chebi:36993		pdbechem	PG7;	;formula	C10H14N5O7P
chebi:58266				5-hydroxy-L-tryptophan zwitterion		(2S)-2-ammonio-3-(5-hydroxy-1H-indol-3-yl)propanoate	220.22460	C11H12N2O3	LDCYZAJDBXYCGN-VIFPVBQESA-N	5-hydroxy-L-tryptophan	[NH3+][C@@H](Cc1c[nH]c2ccc(O)cc12)C([O-])=O	(2S)-2-azaniumyl-3-(5-hydroxy-1H-indol-3-yl)propanoate	InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1				formula	C11H12N2O3
chebi:116032				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		403.516	InChI=1S/C22H33N3O4/c1-14-11-23-15(2)13-29-19-10-17(24-21(26)16-6-5-7-16)8-9-18(19)22(27)25(3)12-20(14)28-4/h8-10,14-16,20,23H,5-7,11-13H2,1-4H3,(H,24,26)/t14-,15+,20-/m1/s1	OTDLGAQSEPTCMV-QEEYODRMSA-N	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C	C22H33N3O4		chebi:24995		lincs	LSM-27488;	;formula	C22H33N3O4
chebi:79866				15alpha-Hydroxyprogesterone		CC(=O)[C@H]1C[C@H](O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	C21H30O3	15alpha-Hydroxypregn-4-ene-3,20-dione	InChI=1S/C21H30O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19-,20+,21-/m1/s1	LEWIUXKKQXGQRR-UOUVBWGTSA-N	330.46110				kegg	C15364;	;formula	C21H30O3
chebi:102400				(2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		InChI=1S/C17H20N2O/c18-10-15-17(16(11-20)19-15)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h4,6-9,15-17,19-20H,1-3,5,11H2/t15-,16-,17-/m1/s1	C17H20N2O	SIGXZWYEWAPHMA-BRWVUGGUSA-N	268.354	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H](N[C@@H]3C#N)CO				lincs	LSM-13751;	;formula	C17H20N2O
chebi:24823				indoleacetaldehyde		indoleacetaldehydes		chebi:17478		formula	
chebi:75				(-)-anaferine		C13H24N2O	224.34254	JFMCQBGTUJUOAB-VXGBXAGGSA-N	InChI=1S/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2/t11-,12-/m1/s1	1,3-di-(2R)-piperidin-2-ylacetone	[H][C@@]1(CCCCN1)CC(=O)C[C@@]1([H])CCCCN1	(-)-Anaferine		chebi:17087		cas	19519-55-2;	;kegg	C11358;	;knapsack	C00002016;	;formula	C13H24N2O
chebi:98813				(2R,3R,4R)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		ANDSQWRABKLSGR-GBESFXJTSA-N	C19H22N2O	C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H](N[C@H]3C#N)CO	InChI=1S/C19H22N2O/c20-12-17-19(18(13-22)21-17)16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h8-11,14,17-19,21-22H,1-5,13H2/t17-,18-,19+/m0/s1	294.391				lincs	LSM-10192;	;formula	C19H22N2O
chebi:102099				3-chloro-N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide		InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-7-5-6-19(24)12-21)22(32-4)14-25(3)33(28,29)20-10-8-18(23)9-11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17+,22+/m0/s1	C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC	C22H30Cl2N2O6S2	553.522	JTCZGLOUSBJUER-GSHUGGBRSA-N		chebi:35358		lincs	LSM-13459;	;formula	C22H30Cl2N2O6S2
chebi:108363				3-(4-bromoanilino)-1-(3-nitrophenyl)-1-propanone		C15H13BrN2O3	349.179	InChI=1S/C15H13BrN2O3/c16-12-4-6-13(7-5-12)17-9-8-15(19)11-2-1-3-14(10-11)18(20)21/h1-7,10,17H,8-9H2	C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CCNC2=CC=C(C=C2)Br	KFCPVCCIYPGHHK-UHFFFAOYSA-N		chebi:76224		lincs	LSM-19739;	;formula	C15H13BrN2O3
chebi:118432				2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(1-methyl-4-imidazolyl)sulfonylamino]-2-oxanyl]-N-(4-phenylphenyl)acetamide		CN1C=C(N=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	484.570	C24H28N4O5S	FWLXELJMTMEYKB-BHIFYINESA-N	InChI=1S/C24H28N4O5S/c1-28-14-24(25-16-28)34(31,32)27-21-12-11-20(33-22(21)15-29)13-23(30)26-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,14,16,20-22,27,29H,11-13,15H2,1H3,(H,26,30)/t20-,21+,22-/m1/s1				lincs	LSM-29881;	;formula	C24H28N4O5S
chebi:99305				2-[(2S,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide		C21H22Cl2N2O5S	LRDWIZFOJOHHOT-UIAACRFSSA-N	485.383	InChI=1S/C21H22Cl2N2O5S/c22-17-8-6-14(10-18(17)23)12-24-21(27)11-15-7-9-19(20(13-26)30-15)25-31(28,29)16-4-2-1-3-5-16/h1-10,15,19-20,25-26H,11-13H2,(H,24,27)/t15-,19+,20-/m1/s1	C1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl		chebi:35358		lincs	LSM-10684;	;formula	C21H22Cl2N2O5S
chebi:131596				CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid		CMP-3-deoxy-D-glycero-beta-D-galacto-nononic acid	C18H28N3O16P	cytidine 5'-[(3-deoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonyl) hydrogen phosphate]	InChI=1S/C18H28N3O16P/c19-9-1-2-21(17(31)20-9)15-13(28)12(27)8(35-15)5-34-38(32,33)37-18(16(29)30)3-6(23)10(25)14(36-18)11(26)7(24)4-22/h1-2,6-8,10-15,22-28H,3-5H2,(H,29,30)(H,32,33)(H2,19,20,31)/t6-,7+,8+,10+,11+,12+,13+,14+,15+,18+/m0/s1	C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@]3(C[C@H](O)[C@@H](O)[C@@](O3)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)(=O)O)[C@H]([C@H]2O)O)=O)N	573.400	SFLGTPJBQWRIMH-ZBOJUINDSA-N	CMP-deaminoneuraminic acid	CMP-KDN				reaxys	7787525;	;metacyc	CPD-10737;	;formula	C18H28N3O16P;	;pmid	18804026
chebi:72616				9-(alpha-D-glucosyl)-N(6)-isopentenyladenine		9-(alpha-D-glucopyranosyl)-N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine	Isopentenyladenine-9-N-glucoside	C16H23N5O5	CC(C)=CCNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	365.38430	XEHLLUQVSRLWMH-HMXKMONRSA-N	9-alpha-D-glucosyl-N(6)-isopentenyladenine	InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16+/m1/s1	9-(alpha-D-glucopyranosyl)-N(6)-isopentenyladenine	9-alpha-D-glucopyranosyl-N(6)-isopentenyladenine				hmdb	HMDB12240;	;reaxys	21539939;	;formula	C16H23N5O5;	;metacyc	CPD-4603
chebi:67648				(-)-5'-methoxyisolariciresinol		JUJIQKRWLCSYQD-WAWZGNHOSA-N	(6S,7S,8R)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol	C21H26O7	390.42690	COc1cc2C[C@H](CO)[C@@H](CO)[C@H](c3cc(OC)c(O)c(OC)c3)c2cc1O	InChI=1S/C21H26O7/c1-26-17-5-11-4-13(9-22)15(10-23)20(14(11)8-16(17)24)12-6-18(27-2)21(25)19(7-12)28-3/h5-8,13,15,20,22-25H,4,9-10H2,1-3H3/t13-,15-,20-/m1/s1		chebi:51681		pmid	21469695;	;formula	C21H26O7;	;reaxys	7357972
chebi:86059				L-talopyranose		OC[C@@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O	WQZGKKKJIJFFOK-CGDLOXFJSA-N	C6H12O6	L-talopyranose	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6?/m0/s1	180.15590		chebi:86056		reaxys	6475691;	;formula	C6H12O6
chebi:33215				ethylmercurithiosalicylate		CC[Hg]Sc1ccccc1C([O-])=O	C9H9HgO2S	381.82256	InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-2	HXQVQGWHFRNKMS-UHFFFAOYSA-L	[(2-carboxylatophenyl)sulfanyl](ethyl)mercurate(1-)		chebi:33255	chebi:22718		gmelin	1675626;	;formula	C9H9HgO2S
chebi:119883				2-[[2-(1-benzotriazolyl)-1-oxoethyl]-(2-furanylmethyl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide		YCQRDFYHFNERSC-UHFFFAOYSA-N	C27H28FN5O3	C1CCC(CC1)NC(=O)C(C2=CC=CC=C2F)N(CC3=CC=CO3)C(=O)CN4C5=CC=CC=C5N=N4	489.542	InChI=1S/C27H28FN5O3/c28-22-13-5-4-12-21(22)26(27(35)29-19-9-2-1-3-10-19)32(17-20-11-8-16-36-20)25(34)18-33-24-15-7-6-14-23(24)30-31-33/h4-8,11-16,19,26H,1-3,9-10,17-18H2,(H,29,35)				lincs	LSM-31327;	;formula	C27H28FN5O3
chebi:92714				(2R,3R,4S,5R)-2-[6-[[(1S,2S)-2-hydroxycyclopentyl]amino]-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol		GYWXTRVEUURNEW-TVDBPQCTSA-N	C15H21N5O5	InChI=1S/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19)/t7-,8-,9+,11+,12+,15+/m0/s1	351.358	C1C[C@@H]([C@H](C1)O)NC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O		chebi:26394		lincs	LSM-2899;	;formula	C15H21N5O5
chebi:98420				N-[(2S,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide		CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)OC)CC(=O)NCC(F)(F)F	RKECGHSSKXUWCJ-DWLFOUALSA-N	535.513	C26H28F3N3O6	InChI=1S/C26H28F3N3O6/c1-32-20-8-7-18(12-23(33)30-14-26(27,28)29)38-22(20)13-37-21-9-6-16(11-19(21)25(32)35)31-24(34)15-4-3-5-17(10-15)36-2/h3-6,9-11,18,20,22H,7-8,12-14H2,1-2H3,(H,30,33)(H,31,34)/t18-,20+,22-/m0/s1		chebi:22702		lincs	LSM-9799;	;formula	C26H28F3N3O6
chebi:64434				4-oxo-4-(2-thienyl)butyric acid		4-oxo-4-(2-thiophenyl)butanoic acid	3-(2-Thenoyl)propionic acid	4-oxo-4-(thien-2-yl)butyric acid	4-oxo-4-(2-thienyl)butanoic acid	4-oxo-4-(thien-2-yl)butanoic acid	184.21200	4-(thien-2-yl)-4-oxobutanoic acid	4-(2-thiophenyl)-4-oxobutanoic acid	ULJMYWHLMLRYSO-UHFFFAOYSA-N	3-(2-thenoyl)propanoic acid	InChI=1S/C8H8O3S/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)	OC(=O)CCC(=O)c1cccs1	4-(thien-2-yl)-4-oxobutyric acid	C8H8O3S		chebi:35950		cas	4653-08-1;	;patent	EP1873144	US2005171346;	;reaxys	133870;	;formula	C8H8O3S;	;pmid	11712905
chebi:108748				N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	InChI=1S/C29H39N5O5/c1-19-16-34(20(2)18-35)28(37)23-10-7-11-24(32-27(36)21-12-14-30-15-13-21)26(23)39-25(19)17-33(3)29(38)31-22-8-5-4-6-9-22/h7,10-15,19-20,22,25,35H,4-6,8-9,16-18H2,1-3H3,(H,31,38)(H,32,36)/t19-,20+,25-/m1/s1	537.652	KKCRHGGATFNVQS-OHUGHZGNSA-N	C29H39N5O5		chebi:25529		lincs	LSM-20147;	;formula	C29H39N5O5
chebi:3930		chebi:42177		cryptolepine		Cn1c2c(cc3ccccc13)nc1ccccc21	5-methyl-5H-indolo[3,2-b]quinoline	C16H12N2	CCRIS 9019	232.27990	KURWKDDWCJELSV-UHFFFAOYSA-N	InChI=1S/C16H12N2/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14/h2-10H,1H3				wikipedia	Cryptolepine;	;pdbechem	DR1;	;kegg	C09142;	;formula	C16H12N2	232.27990;	;cas	480-26-2;	;pmid	23507189	23737832	21946165	22221099	24391229	23092722	22477022	22091398	22926067	20623717	22436019	21369934;	;knapsack	C00001710;	;reaxys	15814
chebi:96194				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzamide		KNHKBBCFGVHHOP-LVCYWYKZSA-N	443.540	C23H33N5O4	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3=CC=CC=C3)N=N2)[C@@H](C)CO	InChI=1S/C23H33N5O4/c1-17-12-28(18(2)15-29)22(30)10-7-11-27-13-20(24-25-27)16-32-21(17)14-26(3)23(31)19-8-5-4-6-9-19/h4-6,8-9,13,17-18,21,29H,7,10-12,14-16H2,1-3H3/t17-,18+,21-/m1/s1		chebi:24995		lincs	LSM-7573;	;formula	C23H33N5O4
chebi:98226				2-[(2R,4aR,12aR)-8-(cyclopentylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(cyclopropylmethyl)acetamide		484.589	C26H36N4O5	OPKRVFTXMKZUJR-LSWJPFSZSA-N	InChI=1S/C26H36N4O5/c1-30-21-10-9-19(13-24(31)27-14-16-6-7-16)35-23(21)15-34-22-11-8-18(12-20(22)25(30)32)29-26(33)28-17-4-2-3-5-17/h8,11-12,16-17,19,21,23H,2-7,9-10,13-15H2,1H3,(H,27,31)(H2,28,29,33)/t19-,21-,23+/m1/s1	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4CCCC4)CC(=O)NCC5CC5		chebi:35618		lincs	LSM-9605;	;formula	C26H36N4O5
chebi:9009				Salidroside		Salidroside	InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1	p-Hydroxyphenethyl alcohol 1-O-beta-D-glucoside	300.305	Tyrosol glucoside	OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	ILRCGYURZSFMEG-RKQHYHRCSA-N	C14H20O7				cas	10338-51-9;	;kegg	C06046;	;formula	C14H20O7
chebi:128983				1-[(1R,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone		JVDZBXYYJOYVHG-CUYJMHBOSA-N	InChI=1S/C25H24N2O4S/c28-17-23-25-20-13-7-8-14-21(20)26(24(29)15-18-9-3-1-4-10-18)16-22(25)27(23)32(30,31)19-11-5-2-6-12-19/h1-14,22-23,25,28H,15-17H2/t22-,23+,25+/m1/s1	448.536	C1[C@@H]2[C@@H]([C@@H](N2S(=O)(=O)C3=CC=CC=C3)CO)C4=CC=CC=C4N1C(=O)CC5=CC=CC=C5	C25H24N2O4S				lincs	LSM-40535;	;formula	C25H24N2O4S
chebi:101796				LSM-13158		InChI=1S/C23H31N3O5/c1-25-12-5-8-21(27)26(2)15-20-19(29-3)10-9-17(31-20)11-13-30-22-16(14-24)6-4-7-18(22)23(25)28/h4,6-7,17,19-20H,5,8-13,15H2,1-3H3/t17-,19-,20+/m1/s1	DXVJXLONGZUJOS-RLLQIKCJSA-N	C23H31N3O5	429.510	CN1CCCC(=O)N(C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C1=O)C#N)OC)C		chebi:24995		lincs	LSM-13158;	;formula	C23H31N3O5
chebi:106770				N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		InChI=1S/C31H47N3O6S/c1-22-11-14-27(15-12-22)41(37,38)33(7)20-30-23(2)19-34(24(3)21-35)31(36)28-18-26(32(5)6)13-16-29(28)40-25(4)10-8-9-17-39-30/h11-16,18,23-25,30,35H,8-10,17,19-21H2,1-7H3/t23-,24-,25-,30-/m0/s1	C31H47N3O6S	589.789	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C	HYZLHQOJAWWHRH-XZSZPMDUSA-N		chebi:24995		lincs	LSM-18125;	;formula	C31H47N3O6S
chebi:92139				3-furanyl-[4-[2-(3-methoxyphenyl)-5,6-dimethyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone		HJPOCDVXOUKSEQ-UHFFFAOYSA-N	C24H25N5O3	InChI=1S/C24H25N5O3/c1-16-17(2)25-22-14-21(18-5-4-6-20(13-18)31-3)26-29(22)23(16)27-8-10-28(11-9-27)24(30)19-7-12-32-15-19/h4-7,12-15H,8-11H2,1-3H3	CC1=C(N2C(=CC(=N2)C3=CC(=CC=C3)OC)N=C1C)N4CCN(CC4)C(=O)C5=COC=C5	431.488				lincs	LSM-2155;	;formula	C24H25N5O3
chebi:95789				N-[[(2S,3S)-8-(3-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		506.594	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	C28H34N4O5	InChI=1S/C28H34N4O5/c1-18-15-32(19(2)17-33)28(35)24-12-23(22-6-4-5-20(11-22)13-29)14-30-26(24)37-25(18)16-31(3)27(34)21-7-9-36-10-8-21/h4-6,11-12,14,18-19,21,25,33H,7-10,15-17H2,1-3H3/t18-,19+,25+/m0/s1	JPQXACXLPZYWDI-OSWQYVSFSA-N				lincs	LSM-7168;	;formula	C28H34N4O5
chebi:27429		chebi:18449	chebi:58		(+)-gamma-hydroxy-L-homoarginine		(4R)-N(6)-carbamimidoyl-4-hydroxy-L-lysine	C7H16N4O3	N[C@@H](C[C@H](O)CCNC(N)=N)C(O)=O	(+)-gamma-Hydroxy-L-homoarginine	204.22690	UFBPWFODSIJGPL-UHNVWZDZSA-N	InChI=1S/C7H16N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/t4-,5+/m1/s1	(2S,4R)-2-amino-6-(diaminomethylideneamino)-4-hydroxyhexanoic acid		chebi:24606		cas	1616-99-5;	;kegg	C08286;	;knapsack	C00001369;	;formula	C7H16N4O3
chebi:5368				glabranin		324.37040	C20H20O4	8-dimethylallylpinocembrin	(2S)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one	DAWSYIQAGQMLFS-SFHVURJKSA-N	CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccccc1	5,7-dihydroxy-6-prenylflavanone	InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1		chebi:38749		kegg	C09752;	;formula	C20H20O4;	;lipid_maps_instance	LMPK12140164;	;cas	41983-91-9;	;patent	WO2012004228;	;reaxys	6573429;	;knapsack	C00000965;	;pmid	25903365	11696898
chebi:118269				N-cyclohexyl-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		395.494	C1CCC(CC1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	C20H33N3O5	InChI=1S/C20H33N3O5/c24-14-18-17(22-20(26)13-23-8-10-27-11-9-23)7-6-16(28-18)12-19(25)21-15-4-2-1-3-5-15/h6-7,15-18,24H,1-5,8-14H2,(H,21,25)(H,22,26)/t16-,17-,18+/m0/s1	DQIDKWUHVOLFRC-OKZBNKHCSA-N		chebi:22475		lincs	LSM-29718;	;formula	C20H33N3O5
chebi:47872				2-mercaptopropanoic acid		2-thiolactic acid	PMNLUUOXGOOLSP-UHFFFAOYSA-N	2-mercaptopropanoic acid	2-thiolpropionic acid	InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)	2-sulfanylpropanoic acid	alpha-mercaptopropionic acid	C3H6O2S	thiolactic acid	alpha-mercaptopropanoic acid	CC(S)C(O)=O	2-mercaptopropionic acid	106.14454		chebi:47871		beilstein	506218;	;cas	79-42-5;	;gmelin	278121;	;formula	C3H6O2S
chebi:52491				cobalt-sirohydrochlorin		Cobalt-factor II	{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt	C42H44CoN4O16	XZMXJYDTAININL-QIISWYHFSA-L	C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N+]4C(=Cc5c(CCC(O)=O)c(CC(O)=O)c6C=C7[N+]8=C(C=C1N2[Co--]48n56)[C@@H](CCC(O)=O)[C@]7(C)CC(O)=O)C(CCC(O)=O)=C3CC(O)=O	InChI=1S/C42H46N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2/t23-,24-,41+,42+;/m1./s1	919.74920				kegg	C11538;	;formula	C42H44CoN4O16
chebi:93277				2-cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)-2-propenamide		InChI=1S/C19H18N2O3/c20-13-16(11-15-8-9-17(22)18(23)12-15)19(24)21-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,22-23H,4,7,10H2,(H,21,24)	322.359	C19H18N2O3	C1=CC=C(C=C1)CCCNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N	GSQOBTOAOGXIFL-UHFFFAOYSA-N		chebi:24689		lincs	LSM-3628;	;formula	C19H18N2O3
chebi:82352				Nifuradene		C8H8N4O4	[O-][N+](=O)c1ccc(\\C=N\\N2CCNC2=O)o1	1-[(5-Nitrofurfurylidene)amino]-2-imidazolidinone	InChI=1S/C8H8N4O4/c13-8-9-3-4-11(8)10-5-6-1-2-7(16-6)12(14)15/h1-2,5H,3-4H2,(H,9,13)/b10-5+	VSVAVMVWTLLTCH-BJMVGYQFSA-N	224.17350		chebi:87210		cas	555-84-0;	;kegg	C19272	D02514;	;formula	C8H8N4O4
chebi:109773				4-[[[1-[[2-(3-chlorophenyl)-5-methyl-4-oxazolyl]methyl]-3-piperidinyl]-oxomethyl]amino]-1-piperidinecarboxylic acid ethyl ester		C25H33ClN4O4	InChI=1S/C25H33ClN4O4/c1-3-33-25(32)30-12-9-21(10-13-30)27-23(31)19-7-5-11-29(15-19)16-22-17(2)34-24(28-22)18-6-4-8-20(26)14-18/h4,6,8,14,19,21H,3,5,7,9-13,15-16H2,1-2H3,(H,27,31)	489.008	CCOC(=O)N1CCC(CC1)NC(=O)C2CCCN(C2)CC3=C(OC(=N3)C4=CC(=CC=C4)Cl)C	AUGUBBXUTRDLNA-UHFFFAOYSA-N				lincs	LSM-21201;	;formula	C25H33ClN4O4
chebi:82757				2-hydroxy-5-methyl-1-naphthoate		Cc1cccc2c(C([O-])=O)c(O)ccc12	2-hydroxy-5-methyl-1-naphthoate	KKMAZNUSFFWQQY-UHFFFAOYSA-M	201.19860	InChI=1S/C12H10O3/c1-7-3-2-4-9-8(7)5-6-10(13)11(9)12(14)15/h2-6,13H,1H3,(H,14,15)/p-1	C12H9O3		chebi:25482		metacyc	CPD-16911;	;formula	C12H9O3;	;pmid	20735485
chebi:106716				N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		445.596	C25H39N3O4	InChI=1S/C25H39N3O4/c1-17-14-27(3)18(2)16-32-22-13-20(26-24(29)19-9-7-6-8-10-19)11-12-21(22)25(30)28(4)15-23(17)31-5/h11-13,17-19,23H,6-10,14-16H2,1-5H3,(H,26,29)/t17-,18+,23-/m1/s1	VAJTWMVZCANAHM-IEGUWTFLSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-18073;	;formula	C25H39N3O4
chebi:95911				N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		InChI=1S/C28H37N3O5S/c1-20-17-31(21(2)19-32)37(34,35)27-10-9-24(23-7-5-4-6-8-23)16-25(27)36-26(20)18-30(3)28(33)15-22-11-13-29-14-12-22/h7,9-14,16,20-21,26,32H,4-6,8,15,17-19H2,1-3H3/t20-,21-,26+/m1/s1	527.678	DSAVDXHQQHIKAO-YPCDYVTLSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@H](C)CO	C28H37N3O5S		chebi:35618		lincs	LSM-7290;	;formula	C28H37N3O5S
chebi:133014				pimavanserin tartrate		RGSULKHNAKTFIZ-CEAXSRTFSA-N	ACP-103	bis{N-[(4-fluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N'-{[4-(2-methylpropoxy)phenyl]methyl}urea} (2R,3R)-2,3-dihydroxybutanedioate	bis(4-{[(4-fluorophenyl)methyl]({[4-(2-methylpropoxy)phenyl]methyl}carbamoyl)amino}-1-methylpiperidin-1-ium) (2R,3R)-2,3-dihydroxybutanedioate	Nuplazid	Bis(1-(4-Fluorobenzyl)-1-(1-methylpiperidin-4-yl)-3-(4-(2-methylpropoxy)benzyl)urea) (2R,3R)-2,3-dihydroxybutanedioate	C54H74F2N6O10	ACP 103	pimavanserin hemitartrate	1005.198	InChI=1S/2C25H34FN3O2.C4H6O6/c2*1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21;5-1(3(7)8)2(6)4(9)10/h2*4-11,19,23H,12-18H2,1-3H3,(H,27,30);1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1	C1=C(C=CC(=C1)CNC(N(C2CCN(CC2)C)CC3=CC=C(C=C3)F)=O)OCC(C)C.OC([C@@H]([C@H](C(O)=O)O)O)=O.C1=C(C=CC(=C1)CNC(N(C2CCN(CC2)C)CC3=CC=C(C=C3)F)=O)OCC(C)C				wikipedia	Pimavanserin;	;kegg	D08969;	;formula	C54H74F2N6O10;	;cas	706782-28-7;	;patent	NZ541146;	;reaxys	10410569;	;pmid	16220333	17519387	17708779	18534670	19040345	21256805	16469866	17495279	26908168	17473118	16869120	19864614
chebi:68826				N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate		2,4-diacetamido-3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-2,4,6-trideoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-glucopyranose	1358.69990	C73H121N3O16P2	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O	alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate	InChI=1S/C73H121N3O16P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-87-93(83,84)92-94(85,86)91-73-68(76-64(16)80)71(66(61(13)88-73)74-62(14)78)90-72-67(75-63(15)79)70(82)69(81)65(49-77)89-72/h27,29,31,33,35,37,39,41,43,45,47,61,65-73,77,81-82H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,74,78)(H,75,79)(H,76,80)(H,83,84)(H,85,86)/b51-29+,52-31+,53-33+,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66-,67-,68-,69+,70-,71+,72-,73-/m1/s1	XKBQJSBUHZIVDD-SKYXNNIUSA-N		chebi:26186		pmid	16618123	18034500	16186480;	;formula	C73H121N3O16P2;	;reaxys	10417093
chebi:86379				alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA		2066.23700	C92H166N2O44P2	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC	CYXUODONHIAJMC-SGONGESZSA-N	InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(97)45-69(106)93-73-83(131-71(108)47-59(99)43-39-35-31-27-23-19-15-11-7-3)78(113)67(129-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(98)42-38-34-30-26-22-18-14-10-6-2)84(132-72(109)48-60(100)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(130-85)56-128-91(88(116)117)51-66(77(112)80(135-91)64(104)53-96)133-92(89(118)119)50-62(102)76(111)81(136-92)65(105)54-127-90(87(114)115)49-61(101)75(110)79(134-90)63(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1		chebi:25051		kegg	C19875;	;metacyc	CPD-12281;	;formula	C92H166N2O44P2
chebi:36731				bilene-a		C19H18N4	InChI=1S/C19H18N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-11,21-23H,12-13H2	[H]C(c1ccc(Cc2ccc(Cc3ccc[nH]3)[nH]2)[nH]1)=C1C=CC=N1	KLHZOSKFGKRMLF-UHFFFAOYSA-N	5,10,22,23-tetrahydro-21H-biline	bilene-a	302.37318	a-bilene		chebi:36737		formula	C19H18N4
chebi:124737				N-[[(2R,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methyl-2-thiophenesulfonamide		C23H33N3O5S2	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CS3)[C@H](C)CO	AXGDQZYYEHOPOR-LZJOCLMNSA-N	495.658	InChI=1S/C23H33N3O5S2/c1-16-13-26(17(2)15-27)22(28)12-18-11-19(24(3)4)8-9-20(18)31-21(16)14-25(5)33(29,30)23-7-6-10-32-23/h6-11,16-17,21,27H,12-15H2,1-5H3/t16-,17-,21+/m1/s1		chebi:23665		lincs	LSM-36179;	;formula	C23H33N3O5S2
chebi:61912				branched-chain fatty acyl-CoA		branched-chain fatty acyl-coenzyme As	branched-chain fatty acyl-CoAs	branched-chain FA-coenzyme A	branched-chain fatty acyl-coenzyme A	branched-chain FA-CoA		chebi:37554		pmid	16768463	9553048	1761563
chebi:127093				N-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		601.799	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4	BVXYTNIWYSYKAL-BHUVWSLTSA-N	C32H47N3O6S	InChI=1S/C32H47N3O6S/c1-23-19-35(24(2)22-36)32(37)29-18-27(33-42(38,39)28-11-6-5-7-12-28)15-16-30(29)41-25(3)10-8-9-17-40-31(23)21-34(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,33,36H,8-10,13-14,17,19-22H2,1-4H3/t23-,24-,25-,31+/m1/s1		chebi:24995		lincs	LSM-38656;	;formula	C32H47N3O6S
chebi:93111				2-[(2-methyl-4-pyridinyl)methyl]-1-oxo-8-(2-pyrimidinylmethoxy)-4-(3,4,5-trimethoxyphenyl)-2,7-naphthyridine-3-carboxylic acid methyl ester		C31H29N5O7	CC1=NC=CC(=C1)CN2C(=C(C3=C(C2=O)C(=NC=C3)OCC4=NC=CC=N4)C5=CC(=C(C(=C5)OC)OC)OC)C(=O)OC	InChI=1S/C31H29N5O7/c1-18-13-19(7-11-32-18)16-36-27(31(38)42-5)25(20-14-22(39-2)28(41-4)23(15-20)40-3)21-8-12-35-29(26(21)30(36)37)43-17-24-33-9-6-10-34-24/h6-15H,16-17H2,1-5H3	JEMJAABFSYOLAP-UHFFFAOYSA-N	583.592				lincs	LSM-3414;	;formula	C31H29N5O7
chebi:48015				glycol nucleic acid		glycerol nucleic acids	GNA	glycol nucleic acids	glycol nucleic acid		chebi:33696		
chebi:127910				[(2R,3R)-1-[(4-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(3-pyridinyl)methanone		433.931	C25H24ClN3O2	C1C2(CN1C(=O)C3=CN=CC=C3)[C@@H]([C@@H](N2CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C5	HSSRQQLXJHDWBD-XZOQPEGZSA-N	InChI=1S/C25H24ClN3O2/c26-21-10-8-18(9-11-21)14-29-22(15-30)23(19-5-2-1-3-6-19)25(29)16-28(17-25)24(31)20-7-4-12-27-13-20/h1-13,22-23,30H,14-17H2/t22-,23+/m0/s1				lincs	LSM-39466;	;formula	C25H24ClN3O2
chebi:62861				tetrastearoyl cardiolipin		tetrastearoylcardiolipin	1,1'2,2'-tetra-dodecanoyl cardiolipin	1466.05850	1',3'-bis[1,2-bis(octadecanoyl)-sn-glycero-3-phospho]-sn-glycerol	InChI=1S/C81H158O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h75-77,82H,5-74H2,1-4H3,(H,87,88)(H,89,90)/t76-,77-/m1/s1	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	XVTUQDWPJJBEHJ-KZCWQMDCSA-N	tetra-dodecanoyl cardiolipin	1,1'2,2'-tetrastearoylcardiolipin	tetra-dodecanoylcardiolipin	(21R,33R)-24,27,30-trihydroxy-24,30-dioxido-18,36-dioxo-19,23,25,29,31,35-hexaoxa-24lambda(5),30lambda(5)-diphosphatripentacontane-21,33-diyl dioctadecanoate	C81H158O17P2	1,1'2,2'-tetrastearoyl cardiolipin	1,1'2,2'-tetra-dodecanoylcardiolipin		chebi:28494		pmid	21877718	21389252;	;formula	C81H158O17P2;	;reaxys	1900028
chebi:88714				2,3,4-Trihydroxybenzoic acid		2,3,4-trihydroxybenzoic acid	InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)	BRRSNXCXLSVPFC-UHFFFAOYSA-N	C7H6O5	170.120	C1(C(O)=O)=C(C(=C(C=C1)O)O)O		chebi:24676		hmdb	HMDB59964;	;pmid	20939276	19812218;	;formula	C7H6O5
chebi:17485		chebi:5752	chebi:24611	chebi:14409		homocystine		ZTVZLYBCZNMWCF-UHFFFAOYSA-N	268.35400	4,4'-dithiobis(2-aminobutyric acid)	Homocystine	InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)	4,4'-Dithiobis(2-aminobutyric acid)	NC(CCSSCCC(N)C(O)=O)C(O)=O	4,4'-disulfanediylbis(2-aminobutanoic acid)	C8H16N2O4S2		chebi:24612		kegg	C01817;	;hmdb	HMDB00575;	;formula	C8H16N2O4S2;	;cas	462-10-2;	;pmid	11592966	11896744;	;reaxys	1728581
chebi:80611				6-Mercaptopurine ribonucleoside triphosphate		O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(S)ncnc12	GQNRDWAOABGWGP-KQYNXXCUSA-N	C10H15N4O13P3S	6-Thioinosine-5'-triphosphate	InChI=1S/C10H15N4O13P3S/c15-6-4(1-24-29(20,21)27-30(22,23)26-28(17,18)19)25-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)31/h2-4,6-7,10,15-16H,1H2,(H,20,21)(H,22,23)(H,11,12,31)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1	524.23100				cas	27652-34-2;	;kegg	C16617;	;formula	C10H15N4O13P3S
chebi:62453				alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-D-GlcpNAc		2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-D-GlcNAc	(Gal)1 (GalNAc)1 (GlcNAc)1 (LFuc)1	InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-14(30-9(3)35)18(39)16(37)10(4-31)46-26)17(38)11(5-32)47-28(24)48-22-12(6-33)45-25(43)13(19(22)40)29-8(2)34/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22+,23-,24+,25?,26+,27-,28-/m0/s1	KLYMNJGDFGXFHU-DDATYIFBSA-N	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	C28H48N2O20	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	732.68210				kegg	G00440;	;pmid	4104425	16133833	2458640;	;formula	C28H48N2O20;	;reaxys	5216526
chebi:97177				N-[(3,5-difluorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]acetamide		C1C[C@H]([C@@H](O[C@H]1CC(=O)NCC2=CC(=CC(=C2)F)F)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	CXBDXCVDLXJCMX-AQNXPRMDSA-N	C23H24F5N3O4	InChI=1S/C23H24F5N3O4/c24-15-7-13(8-16(25)9-15)11-29-21(33)10-18-5-6-19(20(12-32)35-18)31-22(34)30-17-3-1-14(2-4-17)23(26,27)28/h1-4,7-9,18-20,32H,5-6,10-12H2,(H,29,33)(H2,30,31,34)/t18-,19-,20+/m1/s1	501.447				lincs	LSM-8556;	;formula	C23H24F5N3O4
chebi:17670		chebi:18874	chebi:491	chebi:11145	chebi:76165		1,2-diacyl-3-O-(alpha-D-glucosyl)-sn-glycerol		OC[C@H]1O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O	a 1,2-diacyl-3-O-(alpha-D-glucopyranosyl)-sn-glycerol	1,2-Diacyl-3-O-(alpha-D-glucopyranosyl)-sn-glycerol	C11H16O10R2	1,2-diacyl-3-(alpha-D-glucopyranosyl)-sn-glycerol				kegg	C06364;	;formula	C11H16O10R2
chebi:114449				N-[4-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-2-thiazolyl]-2-(4-morpholinyl)acetamide		C1CN(C2=C1C=C(C=C2)C3=CSC(=N3)NC(=O)CN4CCOCC4)S(=O)(=O)C5=CC=CC=C5	IDFNVQVQVLHAEK-UHFFFAOYSA-N	484.594	C23H24N4O4S2	InChI=1S/C23H24N4O4S2/c28-22(15-26-10-12-31-13-11-26)25-23-24-20(16-32-23)17-6-7-21-18(14-17)8-9-27(21)33(29,30)19-4-2-1-3-5-19/h1-7,14,16H,8-13,15H2,(H,24,25,28)		chebi:22475		lincs	LSM-25910;	;formula	C23H24N4O4S2
chebi:126412				(6S,7S,8S)-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C25H27FN2O4S/c1-17(2)5-3-6-18-9-11-19(12-10-18)25-22-14-27(15-24(30)28(22)23(25)16-29)33(31,32)21-8-4-7-20(26)13-21/h4,7-13,17,22-23,25,29H,5,14-16H2,1-2H3/t22-,23-,25+/m1/s1	CLEQMQKIMXWXCD-OYRHQHFDSA-N	C25H27FN2O4S	470.558	CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F				lincs	LSM-37977;	;formula	C25H27FN2O4S
chebi:91344				2,6-dibromo-4-[(6,7-dimethoxy-4-quinazolinyl)amino]phenol		InChI=1S/C16H13Br2N3O3/c1-23-13-5-9-12(6-14(13)24-2)19-7-20-16(9)21-8-3-10(17)15(22)11(18)4-8/h3-7,22H,1-2H3,(H,19,20,21)	YVCXQRVVNQMZEI-UHFFFAOYSA-N	455.100	COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C(=C3)Br)O)Br)OC	C16H13Br2N3O3				lincs	LSM-1033;	;formula	C16H13Br2N3O3
chebi:74928				1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-)		1-(9Z)-octadecenoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphate(2-)	1-C18:1(omega-9)-2-C20:4(omega-6)-phosphatidate	1-(9Z)-octadecenoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphate(2-)	720.95550	(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphate	LDECSGZEUCWTGS-XSMDNWERSA-L	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	1-(9Z)-octadecenoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphate	InChI=1S/C41H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,39H,3-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/p-2/b13-11-,19-17-,21-18-,24-22-,30-28-/t39-/m1/s1	C41H69O8P		chebi:74922		formula	C41H69O8P
chebi:17920		chebi:11859	chebi:1601	chebi:20131		3-methyleneoxindole		3-methylidene-1,3-dihydro-2H-indol-2-one	InChI=1S/C9H7NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-5H,1H2,(H,10,11)	145.15800	C=C1C(=O)Nc2ccccc12	3-Methyleneoxindole	3-methylene-1,3-dihydro-2H-indol-2-one	C9H7NO	IGXUUWYVUGBMFT-UHFFFAOYSA-N		chebi:38459		cas	1861-29-6;	;kegg	C02796;	;formula	C9H7NO
chebi:70220				Dichotomide XII, (rel)-		UCASVLUQIKPWRX-INIZCTEOSA-N	rel-(2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)-methylamino]-5-methoxy-5-oxopentanoic acid	COC(=O)CC[C@H](N(C)C(=O)c1cc2c3ccccc3[nH]c2c(n1)C(C)=O)C(O)=O	C21H21N3O6	411.40790	InChI=1S/C21H21N3O6/c1-11(25)18-19-13(12-6-4-5-7-14(12)22-19)10-15(23-18)20(27)24(2)16(21(28)29)8-9-17(26)30-3/h4-7,10,16,22H,8-9H2,1-3H3,(H,28,29)/t16-/m0/s1				pmid	21090796;	;formula	C21H21N3O6
chebi:111620				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-(2-thiazolyl)benzamide		C26H30N4O4S	494.608	FXDXYRRSNQUVQL-PNLZDCPESA-N	InChI=1S/C26H30N4O4S/c1-16-14-30(17(2)15-31)26(33)20-5-4-6-21(23(20)34-22(16)13-27-3)29-24(32)18-7-9-19(10-8-18)25-28-11-12-35-25/h4-12,16-17,22,27,31H,13-15H2,1-3H3,(H,29,32)/t16-,17-,22+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@@H]1CNC)[C@@H](C)CO		chebi:22702		lincs	LSM-23034;	;formula	C26H30N4O4S
chebi:79722				Bisphenol A ethoxylate diacrylate		XWUNIDGEMNBBAQ-UHFFFAOYSA-N	InChI=1S/C25H28O6/c1-5-23(26)30-17-15-28-21-11-7-19(8-12-21)25(3,4)20-9-13-22(14-10-20)29-16-18-31-24(27)6-2/h5-14H,1-2,15-18H2,3-4H3	424.48620	CC(C)(c1ccc(OCCOC(=O)C=C)cc1)c1ccc(OCCOC(=O)C=C)cc1	C25H28O6				cas	24447-78-7;	;kegg	C15209;	;formula	C25H28O6
chebi:89337				DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0/0:0)		Diacylglycerol	Diacylglycerol(22:6w3/16:0)	DG(38:6)	DAG(22:6/16:0)	Diglyceride	DAG(22:6n3/16:0)	(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	YSSOTPCOKHYQLF-ZOLFRYQZSA-N	Diacylglycerol(22:6n3/16:0)	Diacylglycerol(22:6/16:0)	DG(22:6/16:0)	1-Docosahexaenoyl-2-palmitoyl-sn-glycerol	DAG(22:6w3/16:0)	Diacylglycerol(38:6)	640.977	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24-25,29,31,39,42H,3-4,6,8-10,12,14-16,19,22-23,26-28,30,32-38H2,1-2H3/b7-5-,13-11-,18-17-,21-20-,25-24-,31-29-/t39-/m0/s1	DG(22:6w3/16:0)	DAG(38:6)	O(C[C@](CO)(OC(CCCCCCCCCCCCCCC)=O)[H])C(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	C41H68O5	DG(22:6n3/16:0)		chebi:18035		hmdb	HMDB07765;	;pmid	20671299;	;formula	C41H68O5
chebi:39218				macrolide acaricide		macrolide acaricides		chebi:39221		formula	
chebi:36477				sulfoglycosphingolipid		sulfoglycosphingolipids		chebi:26829		formula	
chebi:111665				1-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea		C35H38N4O6	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)CC5=CC6=C(C=C5)OCO6)[C@H](C)CO	610.701	InChI=1S/C35H38N4O6/c1-22-17-39(23(2)20-40)34(41)28-16-26(36-35(42)37-29-10-6-8-25-7-4-5-9-27(25)29)12-14-30(28)45-33(22)19-38(3)18-24-11-13-31-32(15-24)44-21-43-31/h4-16,22-23,33,40H,17-21H2,1-3H3,(H2,36,37,42)/t22-,23-,33+/m1/s1	MDVGURPVGABTFV-CURJATOHSA-N				lincs	LSM-23079;	;formula	C35H38N4O6
chebi:95353				(1R,4S,5'R,6'R,10S,11R,12S,14R,15S,16S,18R,19S,20R,25S,26R,27S,29S)-4-ethyl-11,12,15,19-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',10,12,14,16,18,20,26,29-nonamethylspiro[24,28-dioxabicyclo[23.3.1]nonacosa-5,7,21-triene-27,2'-oxane]-13,17,23-trione		791.064	C45H74O11	InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1	MNULEGDCPYONBU-VIBMXDTASA-N	CC[C@H]1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)C=C[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C		chebi:25106		lincs	LSM-6729;	;formula	C45H74O11
chebi:92202				1-[4-(4-aminophenyl)-2-thiazolyl]-4-piperidinecarboxamide		InChI=1S/C15H18N4OS/c16-12-3-1-10(2-4-12)13-9-21-15(18-13)19-7-5-11(6-8-19)14(17)20/h1-4,9,11H,5-8,16H2,(H2,17,20)	C15H18N4OS	302.396	UORQCNUFZGZPMR-UHFFFAOYSA-N	C1CN(CCC1C(=O)N)C2=NC(=CS2)C3=CC=C(C=C3)N		chebi:48592		lincs	LSM-2242;	;formula	C15H18N4OS
chebi:16645		chebi:5809	chebi:24716	chebi:14423		preuroporphyrinogen		Hydroxymethylbilane	OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O)c(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O	3,8,13,18-tetrakis(carboxymethyl)-19-(hydroxymethyl)bilane-2,7,12,17-tetrapropanoic acid	InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)	preuroporphyrinogen	3,8,13,18-tetrakis(carboxymethyl)-5,10,15,22,23,24-hexahydro-19-(hydroxymethyl)-21H-biline-2,7,12,17-tetrapropanoic acid	WDFJYRZCZIUBPR-UHFFFAOYSA-N	(hydroxymethyl)bilane	854.81000	C40H46N4O17				beilstein	1209089;	;cas	71861-60-4	73023-76-4;	;kegg	C01024;	;knapsack	C00007374;	;formula	C40H46N4O17
chebi:116240				2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-(2-pyridinyl)-1,4,6,8-tetrahydroquinazolin-5-one		GDVZNNUXEGUATE-UHFFFAOYSA-N	387.435	C22H21N5O2	CC1(CC2=C(C(N=C(N2)NC3=NC4=CC=CC=C4O3)C5=CC=CC=N5)C(=O)C1)C	InChI=1S/C22H21N5O2/c1-22(2)11-15-18(16(28)12-22)19(14-8-5-6-10-23-14)26-20(24-15)27-21-25-13-7-3-4-9-17(13)29-21/h3-10,19H,11-12H2,1-2H3,(H2,24,25,26,27)				lincs	LSM-27695;	;formula	C22H21N5O2
chebi:121701				7-(4-ethyl-1-piperazinyl)-2-(3-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidine		InChI=1S/C24H24FN5/c1-2-28-11-13-29(14-12-28)24-17-21(18-7-4-3-5-8-18)26-23-16-22(27-30(23)24)19-9-6-10-20(25)15-19/h3-10,15-17H,2,11-14H2,1H3	CCN1CCN(CC1)C2=CC(=NC3=CC(=NN32)C4=CC(=CC=C4)F)C5=CC=CC=C5	KNLBJJWWKPSMLJ-UHFFFAOYSA-N	C24H24FN5	401.480				lincs	LSM-33144;	;formula	C24H24FN5
chebi:105859				N-(2-phenyl-3-imidazo[1,2-a]pyridinyl)carbamic acid methyl ester		C15H13N3O2	CCUUWTAPFGOYGQ-UHFFFAOYSA-N	267.283	InChI=1S/C15H13N3O2/c1-20-15(19)17-14-13(11-7-3-2-4-8-11)16-12-9-5-6-10-18(12)14/h2-10H,1H3,(H,17,19)	COC(=O)NC1=C(N=C2N1C=CC=C2)C3=CC=CC=C3				lincs	LSM-17220;	;formula	C15H13N3O2
chebi:38486		chebi:22664	chebi:35791		aspidospermidine		C19H26N2	InChI=1S/C19H26N2/c1-2-18-9-5-12-21-13-11-19(17(18)21)14-6-3-4-7-15(14)20-16(19)8-10-18/h3-4,6-7,16-17,20H,2,5,8-13H2,1H3/t16-,17-,18-,19-/m1/s1	YAAIPCQYJYPITK-NCXUSEDFSA-N	aspidospermidine	[H][C@@]12CC[C@@]3(CC)CCCN4CC[C@]1(c1ccccc1N2)[C@@]34[H]	282.42322				beilstein	1587608;	;formula	282.42322	C19H26N2
chebi:112530				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester		509.598	C27H35N5O5	SUQKGVARFDJMIR-WZOHSFFVSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)N=N2)[C@H](C)CO	InChI=1S/C27H35N5O5/c1-19-14-32(20(2)17-33)26(34)12-7-13-31-15-22(28-29-31)18-36-25(19)16-30(3)27(35)37-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,15,19-20,25,33H,7,12-14,16-18H2,1-3H3/t19-,20+,25+/m0/s1		chebi:24995		lincs	LSM-23940;	;formula	C27H35N5O5
chebi:127702				4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-10-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C35H38N4O6	InChI=1S/C35H38N4O6/c1-22-18-39(23(2)21-40)33(41)28-11-7-13-30(37-35(44)36-29-12-6-9-25-8-4-5-10-27(25)29)32(28)45-31(22)20-38(3)19-24-14-16-26(17-15-24)34(42)43/h4-17,22-23,31,40H,18-21H2,1-3H3,(H,42,43)(H2,36,37,44)/t22-,23+,31+/m0/s1	610.701	PVYYJUYRHZFQFU-INEJIFKHSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC=C(C=C5)C(=O)O)[C@H](C)CO				lincs	LSM-39259;	;formula	C35H38N4O6
chebi:23497				cyclopentenyl fatty acid		cyclopentenyl fatty acids		chebi:27208	chebi:35744		pmid	990306
chebi:76009				poly[d(TCC)].poly[d(GGA)]		H4O2.(C28H37N8O19P3)n.(C30H36N15O17P3)n				pmid	7509814;	;formula	H4O2.(C28H37N8O19P3)n.(C30H36N15O17P3)n
chebi:64574				lysophosphatidylethanolamine		[H][C@@](CO[*])(COP(O)(=O)OCCN)O[*]	monoacylglycerophosphoethanolamine	C5H12NO6PR2		chebi:36314		formula	C5H12NO6PR2
chebi:86285				(9E)-10-nitrooctadecenoic acid		(E)-10-nitrooctadec-9-enoic acid	327.45890	10-nitro-9E-octadecenoic acid	WRADPCFZZWXOTI-BMRADRMJSA-N	C18H33NO4	10-nitroelaidic acid	CCCCCCCC\\C(=C/CCCCCCCC(O)=O)[N+]([O-])=O	InChI=1S/C18H33NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+	(9E)-10-nitrooctadec-9-enoic acid		chebi:15904	chebi:25413	chebi:86286		lipid_maps_instance	LMFA01120003;	;pmid	25502724;	;formula	C18H33NO4;	;reaxys	10378886
chebi:58954				straight-chain saturated fatty acid anion		straight-chain saturated fatty acid anions		chebi:58953		
chebi:113283				4-(dimethylamino)-N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbutanamide		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)CCCN(C)C)[C@@H](C)CO	InChI=1S/C22H40N6O4/c1-17-13-27(18(2)15-29)22(31)9-7-11-28-19(12-23-24-28)16-32-20(17)14-26(5)21(30)8-6-10-25(3)4/h12,17-18,20,29H,6-11,13-16H2,1-5H3/t17-,18+,20-/m1/s1	HUEUWTADLJASSZ-WSTZPKSXSA-N	452.592	C22H40N6O4		chebi:24995		lincs	LSM-24694;	;formula	C22H40N6O4
chebi:36261				taurodeoxycholate		2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate	C26H44NO6S	InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1	taurodeoxycholate	AWDRATDZQPNJFN-VAYUFCLWSA-M	[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2	498.69670		chebi:33554		beilstein	3919126;	;kegg	C05463;	;reaxys	3919126;	;formula	C26H44NO6S
chebi:26116				phytochromobilin		SNHIGJASYQUMKZ-LMTOHHGKSA-N	InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,34H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7?,26-13-,27-14-,29-15-	C33H36N4O6	CC=C1C(C)C(=O)N\\C1=C/C1=N/C(=C\\c2[nH]c(\\C=C3/NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)/C(CCC(O)=O)=C1C	8,12-bis(2-carboxyethyl)-18-ethenyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobiline-1,19(21H,24H)-dione	584.66210				pmid	11263892	18658149	21192668	1634523	7744741	24261565;	;formula	C33H36N4O6
chebi:121465				LSM-32908		BQJYLODSBKXXPB-UHFFFAOYSA-N	InChI=1S/C17H15N3OS/c1-12(11-15(21)13-7-3-2-4-8-13)19-20-17-18-14-9-5-6-10-16(14)22-17/h2-10H,11H2,1H3,(H,18,20)	C17H15N3OS	CC(=NNC1=NC2=CC=CC=C2S1)CC(=O)C3=CC=CC=C3	309.387		chebi:76224		lincs	LSM-32908;	;formula	C17H15N3OS
chebi:77329				1-stearoyl-2-(8-epi-prostaglandin F2alpha)-sn-glycero-3-phosphocholine		C46H86NO11P	VUXINVFZDRMFRL-JRXYJGRISA-N	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1\\C=C\\[C@@H](O)CCCCC	(2R)-3-(octadecanoyloxy)-2-{[(5Z,8beta,9alpha,11alpha,13E,15S)-9,11,15-trihydroxy-1-oxoprosta-5,13-dien-1-yl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	860.14890	1-octadecanoyl-2-(8-epi-prostaglandin F2alpha)-sn-glycero-3-phosphocholine	InChI=1S/C46H86NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-26-30-45(51)55-37-40(38-57-59(53,54)56-35-34-47(3,4)5)58-46(52)31-27-23-22-25-29-41-42(44(50)36-43(41)49)33-32-39(48)28-24-9-7-2/h22,25,32-33,39-44,48-50H,6-21,23-24,26-31,34-38H2,1-5H3/b25-22-,33-32+/t39-,40+,41-,42+,43-,44+/m0/s1	1-O-octadecanoyl-2-(8-epi-prostaglandin F2alpha)-sn-glycero-3-phosphocholine		chebi:57643		pmid	16371369;	;formula	C46H86NO11P
chebi:38355				hex-4-enoic acid		NIDHFQDUBOVBKZ-UHFFFAOYSA-N	gamma-hexenoic acids	hex-4-enoic acids	4-hexenoic acid	gamma-hexenoic acid	InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)	4-hexenoic acids	114.14240	hex-4-enoic acid	C6H10O2	[H]C(C)=CCCC(O)=O		chebi:24580		beilstein	1720995;	;formula	C6H10O2;	;lipid_maps_instance	LMFA01030010
chebi:26137		chebi:29666		pinocarveol		CC1(C)C2CC(O)C(=C)C1C2	152.23344	InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3	2(10)-Pinen-3-ol	10-Pinen-3-ol	6,6-dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol	C10H16O	3-Hydroxy-6,6-dimethyl-2-methylenebicyclo(3.1.1)heptane	6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptan-3-ol	LCYXQUJDODZYIJ-UHFFFAOYSA-N		chebi:35681		um-bbd_compid	c0629;	;kegg	C11941;	;hmdb	HMDB35743;	;formula	C10H16O;	;lipid_maps_instance	LMPR0102120025;	;cas	5947-36-4;	;reaxys	2042781;	;pmid	24273211	20590154	24455984
chebi:37712		chebi:26084	chebi:13037		O-phosphoserine		InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)	185.07252	phosphoserine	2-amino-3-(phosphonooxy)propanoic acid	DL-serine dihydrogen phosphate	C3H8NO6P	O-phosphonoserine	DL-serine, dihydrogen phosphate (ester)	NC(COP(O)(O)=O)C(O)=O	BZQFBWGGLXLEPQ-UHFFFAOYSA-N		chebi:83925		wikipedia	Phosphoserine;	;beilstein	1726828;	;hmdb	HMDB01721;	;formula	C3H8NO6P;	;cas	17885-08-4;	;pmid	7693088
chebi:58260				N(6)-acetyl-L-lysine zwitterion		DTERQYGMUDWYAZ-ZETCQYMHSA-N	(2S)-6-acetamido-2-ammoniohexanoate	N(6)-acetyl-L-lysine	CC(=O)NCCCC[C@H]([NH3+])C([O-])=O	InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1	188.22420	C8H16N2O3	(2S)-6-acetamido-2-azaniumylhexanoate				metacyc	CPD-567;	;formula	C8H16N2O3
chebi:63298				lucifer yellow carbohydrazide dye(2-)		InChI=1S/C13H11N5O9S2/c14-10-5-1-4(28(22,23)24)2-6-9(5)7(3-8(10)29(25,26)27)12(20)18(11(6)19)17-13(21)16-15/h1-3H,14-15H2,(H2,16,17,21)(H,22,23,24)(H,25,26,27)/p-2	NNC(=O)NN1C(=O)c2cc(cc3c(N)c(cc(C1=O)c23)S([O-])(=O)=O)S([O-])(=O)=O	OVPVVOAYSGVQSZ-UHFFFAOYSA-L	C13H9N5O9S2	6-amino-2-[(hydrazinocarbonyl)amino]-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5,8-disulfonate	443.36900	lucifer yellow carbohydrazide dye dianion		chebi:33554		formula	C13H9N5O9S2
chebi:72016				N-(2-hydroxytetradecanoyl)icosasphinganine		C34H69NO4	N-(2-hydroxymyristoyl)icosasphinganine	N-(2-hydroxytetradecanoyl)eicosasphinganine	InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-32(37)31(30-36)35-34(39)33(38)29-27-25-23-20-14-12-10-8-6-4-2/h31-33,36-38H,3-30H2,1-2H3,(H,35,39)/t31-,32+,33?/m0/s1	N-(2-hydroxymyristoyl)eicosasphinganine	CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCC	N-[(2S,3R)-1,3-dihydroxyicosan-2-yl]-2-hydroxytetradecanamide	RYGYPBITNXUJCA-XIWRNSNHSA-N	N-(2-hydroxytetradecanoyl)-C20-sphinganine	N-(2-hydroxytetradecanoyl)-eicosasphinganine	N-(2-hydroxymyristoyl)-C20-sphinganine	DHC-B' 20:0/14:0	555.91600	Cer(d20:0/14:0(2OH))	N-(2-hydroxytetradecanoyl)icosadihydrosphingosine		chebi:71984		formula	C34H69NO4
chebi:80035				Tubulysin B		HWCIETDQUHYHGQ-YHVCZDCZSA-N	C42H63N5O10S	CCCC(=O)OCN([C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc1ccc(O)cc1)C(C)C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC	830.04200	InChI=1S/C42H63N5O10S/c1-9-13-36(50)56-24-47(41(53)37(26(5)10-2)45-39(52)33-14-11-12-19-46(33)8)34(25(3)4)22-35(57-28(7)48)40-44-32(23-58-40)38(51)43-30(20-27(6)42(54)55)21-29-15-17-31(49)18-16-29/h15-18,23,25-27,30,33-35,37,49H,9-14,19-22,24H2,1-8H3,(H,43,51)(H,45,52)(H,54,55)/t26-,27-,30+,33+,34+,35+,37-/m0/s1		chebi:50477		kegg	C15703;	;knapsack	C00015654;	;formula	C42H63N5O10S
chebi:64397				asperfuranone		(5S,6R)-1-[(2E,4E,6S)-4,6-dimethylocta-2,4-dienoyl]-5,6-dihydroxy-5-methyl-6,7-dihydro-2-benzofuran-4(5H)-one	InChI=1S/C19H24O5/c1-5-11(2)8-12(3)6-7-15(20)17-13-9-16(21)19(4,23)18(22)14(13)10-24-17/h6-8,10-11,16,21,23H,5,9H2,1-4H3/b7-6+,12-8+/t11-,16+,19-/m0/s1	CC[C@H](C)\\C=C(C)\\C=C\\C(=O)c1occ2C(=O)[C@@](C)(O)[C@H](O)Cc12	C19H24O5	ZNGSMORVYUMUDS-BYQFYWKXSA-N	332.39090		chebi:35681	chebi:3992	chebi:26878		reaxys	19447395;	;formula	C19H24O5;	;pmid	20148857	19199437	20952652
chebi:125072				4-[4-[(1S,5R)-3-[cyclohexyl(oxo)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile		385.502	C1CCC(CC1)C(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N	RCPMJKRXHVWLMI-VSGJHWFKSA-N	InChI=1S/C25H27N3O/c26-14-17-6-8-18(9-7-17)19-10-12-20(13-11-19)24-22-15-28(16-23(24)27-22)25(29)21-4-2-1-3-5-21/h6-13,21-24,27H,1-5,15-16H2/t22-,23+,24?	C25H27N3O		chebi:18379		lincs	LSM-36534;	;formula	C25H27N3O
chebi:104193				[4-[(3-bromophenyl)methyl]-1-piperazinyl]-(3-pyridinyl)methanone		360.248	InChI=1S/C17H18BrN3O/c18-16-5-1-3-14(11-16)13-20-7-9-21(10-8-20)17(22)15-4-2-6-19-12-15/h1-6,11-12H,7-10,13H2	C17H18BrN3O	C1CN(CCN1CC2=CC(=CC=C2)Br)C(=O)C3=CN=CC=C3	BMBJRLGGSKOAPR-UHFFFAOYSA-N		chebi:26420	chebi:33859		lincs	LSM-15557;	;formula	C17H18BrN3O
chebi:28814		chebi:49817	chebi:1364	chebi:19862		piceatannol		Piceatannol	3-hydroxyresveratol	4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol	3,3',4'5-Tetrahydroxystilbene	Oc1cc(O)cc(\\C=C\\c2ccc(O)c(O)c2)c1	InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+	C14H12O4	CDRPUGZCRXZLFL-OWOJBTEDSA-N	4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,2-diol	3,5,3',4'-tetrahydroxystilbene	244.24268				wikipedia	Piceatannol;	;pdbechem	PIT;	;kegg	C05901;	;formula	C14H12O4;	;lipid_maps_instance	LMPK13090006;	;beilstein	1879860;	;knapsack	C00002895;	;reaxys	1879860;	;cas	10083-24-6;	;hmdb	HMDB04215;	;drugbank	DB08399;	;pmid	24470348	23892029	24551719	10425214	15134373	19258424	17698806	24610083	25815690	17409035	26036705	23426871	25218158	24919577	26367737	24625210	20584749	26297476	26239705	25837778	11696049	23713607	25832644	18381677	10641182	26351210	16455243	19237510	23185430	25322988	19487074	12044809	19527681
chebi:58746				UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronate		CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H]1NC(C)=O)C([O-])=O	UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronate	InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1	GZLIMKLKXDFTJR-ZVWGYSLJSA-K	C19H25N4O18P2	659.36530				formula	C19H25N4O18P2
chebi:310312		chebi:6022	chebi:43173		isoliquiritigenin		DXDRHHKMWQZJHT-FPYGCLRLSA-N	2',4,4'-Trihydroxychalcone	(2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one	InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+	Oc1ccc(cc1)\\C=C\\C(=O)c1ccc(O)cc1O	(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propene-1-one	trans-2',4,4'-trihydroxychalcone	C15H12O4	256.25340	2',4,4'-TRIHYDROXYCHALCONE	Isoliquiritigenin	4,2',4'-Trihydroxychalcone	(E)-1-(2,4-Dihydroxy-phenyl)-3-(4-hydroxy-phenyl)-propenone		chebi:23086		wikipedia	Isoliquiritigenin;	;pdbechem	HCC;	;kegg	C08650;	;formula	C15H12O4	256.25340;	;lipid_maps_instance	LMPK12120096;	;cas	961-29-5;	;patent	CN101524341	CN102247339;	;metacyc	CPD-3041;	;knapsack	C00006925;	;reaxys	1914296;	;beilstein	1914296;	;pmid	21866899	21945440	15878356	21158449	11853176	21691759	21720042	14510590	19067384	11501051	22076338	21815175	14640516	20146476
chebi:26533		chebi:32094		reticuline		C19H23NO4	COc1ccc(CC2N(C)CCc3cc(OC)c(O)cc23)cc1O	329.39026	InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3	(R,S)-Reticuline	1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol	BHLYRWXGMIUIHG-UHFFFAOYSA-N				beilstein	95672	338033	6004801;	;cas	485-19-8;	;kegg	C12328;	;pmid	25973480;	;formula	C19H23NO4
chebi:71120				N-(2-hydroxytricosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	800.20020	BJLXBJUYQPROGY-UCISBSMGSA-N	1-O-beta-D-glucosyl-N-(2-hydroxytricosanoyl)-15-methylhexadecasphing-4-enine	InChI=1S/C46H89NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-34-40(50)45(54)47-38(36-55-46-44(53)43(52)42(51)41(35-48)56-46)39(49)33-30-27-24-22-19-20-23-26-29-32-37(2)3/h30,33,37-44,46,48-53H,4-29,31-32,34-36H2,1-3H3,(H,47,54)/b33-30+/t38-,39+,40?,41+,42+,43-,44+,46+/m0/s1	C46H89NO9		chebi:70815		formula	C46H89NO9
chebi:103822				LSM-15166		585.664	C30H33F2N3O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@H](C)CO	RSLDQNPUEWIABH-UMQWNRPGSA-N	InChI=1S/C30H33F2N3O5S/c1-20-17-35(21(2)19-36)41(38,39)29-14-11-23(10-9-22-7-5-4-6-8-22)15-27(29)40-28(20)18-34(3)30(37)33-26-16-24(31)12-13-25(26)32/h4-16,20-21,28,36H,17-19H2,1-3H3,(H,33,37)/t20-,21-,28-/m1/s1				lincs	LSM-15166;	;formula	C30H33F2N3O5S
chebi:27009				tinapoyl-CoA		tinapoyl-CoA		chebi:17984		
chebi:31021				(+/-)-6-Acetonyldihydrochelerythrine		C24H23NO5	COc1ccc2-c3ccc4cc5OCOc5cc4c3N(C)C(CC(C)=O)c2c1OC	405.444	InChI=1S/C24H23NO5/c1-13(26)9-18-22-15(7-8-19(27-3)24(22)28-4)16-6-5-14-10-20-21(30-12-29-20)11-17(14)23(16)25(18)2/h5-8,10-11,18H,9,12H2,1-4H3	6-Acetonyl-5,6-dihydrochelerythrine	VGTQLFWIJIABSU-UHFFFAOYSA-N	(+/-)-6-Acetonyldihydrochelerythrine				kegg	C12200;	;formula	C24H23NO5
chebi:28755		chebi:898	chebi:19334		2,4,6-trichlorophenol		InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H	C6H3Cl3O	2,4,6-TCP	LINPIYWFGCPVIE-UHFFFAOYSA-N	2,4,6-trichlorophenol	197.44600	2,4,6-Trichlorophenol	Oc1c(Cl)cc(Cl)cc1Cl	1,3,5-Trichloro-2-hydroxybenzene		chebi:27102		wikipedia	2\,4\,6-Trichlorophenol;	;cas	88-06-2;	;pdbechem	T6C;	;kegg	C07098;	;formula	C6H3Cl3O;	;gmelin	3766;	;um-bbd_compid	c0330;	;beilstein	776729;	;reaxys	776729;	;metacyc	TRICHLOROPHENOL;	;pmid	21863115	22748215	23995979	24078273
chebi:106161				(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(5-pyrimidinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C27H33N5O3/c1-18-7-5-6-8-23(18)22-9-24-26(30-12-22)35-25(15-31(4)14-21-10-28-17-29-11-21)19(2)13-32(27(24)34)20(3)16-33/h5-12,17,19-20,25,33H,13-16H2,1-4H3/t19-,20-,25+/m1/s1	C27H33N5O3	475.584	XPLVEXAVWRQRFN-FHAGJXEFSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3C)O[C@H]1CN(C)CC4=CN=CN=C4)[C@H](C)CO				lincs	LSM-17522;	;formula	C27H33N5O3
chebi:52968				P(1)-(5'-adenosyl),P(4)-(5'-guanosyl) tetraphosphate		InChI=1S/C20H28N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(46-18)1-44-51(36,37)48-53(40,41)50-54(42,43)49-52(38,39)45-2-7-11(32)13(34)19(47-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1	adenosine(5')tetraphospho(5')guanosine	C20H28N10O20P4	852.38640	SJXJAXXRDJWRCR-INFSMZHSSA-N	A(5')p4(5')G	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O		chebi:37121	chebi:37067	chebi:37096		beilstein	7564565;	;formula	C20H28N10O20P4
chebi:48129				benzoisochromanequinone		benzoisochromanequinone	benzoisochromanequinones		chebi:36141		formula	
chebi:120739				2-(6-imidazo[2,1-b]thiazolyl)acetic acid [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] ester		WMAPLAQDQVQJKH-UHFFFAOYSA-N	InChI=1S/C16H12N4O3S2/c21-13(19-15-18-11-3-1-2-4-12(11)25-15)9-23-14(22)7-10-8-20-5-6-24-16(20)17-10/h1-6,8H,7,9H2,(H,18,19,21)	C16H12N4O3S2	372.424	C1=CC=C2C(=C1)N=C(S2)NC(=O)COC(=O)CC3=CN4C=CSC4=N3				lincs	LSM-32181;	;formula	C16H12N4O3S2
chebi:111760				4,4,4-trifluoro-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		InChI=1S/C32H37F3N4O5/c1-20-17-39(21(2)19-40)30(42)16-23-15-24(36-29(41)13-14-32(33,34)35)11-12-27(23)44-28(20)18-38(3)31(43)37-26-10-6-8-22-7-4-5-9-25(22)26/h4-12,15,20-21,28,40H,13-14,16-19H2,1-3H3,(H,36,41)(H,37,43)/t20-,21-,28+/m0/s1	C32H37F3N4O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO	614.656	QFRXUVVOSLWYNG-YHGPEZAFSA-N				lincs	LSM-23174;	;formula	C32H37F3N4O5
chebi:92974				6-[[[1-(4-chlorophenyl)-5-tetrazolyl]thio]methyl]-N2,N2-dimethyl-1,3,5-triazine-2,4-diamine		363.830	C13H14ClN9S	CQHMDEUCEOJCOL-UHFFFAOYSA-N	InChI=1S/C13H14ClN9S/c1-22(2)12-17-10(16-11(15)18-12)7-24-13-19-20-21-23(13)9-5-3-8(14)4-6-9/h3-6H,7H2,1-2H3,(H2,15,16,17,18)	CN(C)C1=NC(=NC(=N1)N)CSC2=NN=NN2C3=CC=C(C=C3)Cl				lincs	LSM-3239;	;formula	C13H14ClN9S
chebi:128017				(7S)-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		VWJAYWNRKZGBEV-CQSZACIVSA-N	C15H18N4O2	286.330	InChI=1S/C15H18N4O2/c20-15-7-4-8-19-9-13(17-18-19)10-21-11-14(16-15)12-5-2-1-3-6-12/h1-3,5-6,9,14H,4,7-8,10-11H2,(H,16,20)/t14-/m1/s1	C1CC(=O)N[C@H](COCC2=CN(C1)N=N2)C3=CC=CC=C3		chebi:24995		lincs	LSM-39573;	;formula	C15H18N4O2
chebi:22266				adipate semialdehyde		adipate semialdehydes		chebi:26643		
chebi:36678				4H-benzo[de]isoquinoline		167.20660	SFMHAJFQKXJPDP-UHFFFAOYSA-N	C12H9N	4H-benzo[de]isoquinoline	InChI=1S/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-5,7-8H,6H2	C1C=Cc2cccc3cncc1c23		chebi:36677		formula	C12H9N
chebi:128729				LSM-40283		416.513	TULNDZSSKZKGPL-MVERNJQCSA-N	C26H28N2O3	InChI=1S/C26H28N2O3/c29-17-23-26(21-12-10-19(11-13-21)7-6-18-4-2-1-3-5-18)22-15-27(16-25(31)28(22)23)24(30)14-20-8-9-20/h1-7,10-13,20,22-23,26,29H,8-9,14-17H2/t22-,23+,26-/m1/s1	C1CC1CC(=O)N2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5				lincs	LSM-40283;	;formula	C26H28N2O3
chebi:52997				D-glucopyranosyl-(1->3)-D-mannopyranose		QIGJYVCQYDKYDW-ZILAPFJRSA-N	C12H22O11	OC[C@H]1OC(O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10+,11?,12?/m1/s1	342.29650	D-glucopyranosyl-(1->3)-D-mannopyranose	3-O-D-glucopyranosyl-D-mannopyranose				beilstein	1292728;	;formula	C12H22O11
chebi:18251		chebi:13486	chebi:22098	chebi:9839		UDP-D-galactofuranose		ZQLQOXLUCGXKHS-MKTQLATLSA-N	uridine 5'-[3-(D-galactofuranosyl) dihydrogen diphosphate]	566.30186	C15H24N2O17P2	InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/t5-,6-,8-,9-,10-,11-,12+,13-,14?/m1/s1	[H][C@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@H](O)CO		chebi:17297		formula	C15H24N2O17P2
chebi:69943				rel-(1R,3Z,7E,11S,12S)-14-Oxo-3,7,18-dolabellatriene		286.45160	C20H30O	[H][C@@]12CC\\C(C)=C\\CC\\C(C)=C/C[C@@]1(C)C(=O)C[C@@H]2C(C)=C	InChI=1S/C20H30O/c1-14(2)17-13-19(21)20(5)12-11-16(4)8-6-7-15(3)9-10-18(17)20/h7,11,17-18H,1,6,8-10,12-13H2,2-5H3/b15-7+,16-11-/t17-,18+,20-/m1/s1	RNHJVFUOEQKJEA-SQJFUGCSSA-N				pmid	21190330;	;formula	C20H30O
chebi:36422				3H-carbazole		3H-carbazole	167.20660	YWYHKRGWAKXZRM-UHFFFAOYSA-N	C1C=CC2=Nc3ccccc3C2=C1	C12H9N	InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3-8H,2H2		chebi:3391		formula	C12H9N
chebi:70323				32-hydroxy-ent-guttiferone M		ONKOOMBIYOLKEL-MCDUMTBSSA-N	(1S,5S,7R)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-5-[(E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl)]-8,8-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione	618.79940	InChI=1S/C38H50O7/c1-22(2)10-13-27-21-37(18-17-25(7)28(39)14-11-23(3)4)33(43)31(32(42)26-12-15-29(40)30(41)20-26)34(44)38(35(37)45,36(27,8)9)19-16-24(5)6/h10-12,15-17,20,27-28,39-41,43H,13-14,18-19,21H2,1-9H3/b25-17+/t27-,28+,37+,38-/m1/s1	CC(C)=CC[C@H](O)C(\\C)=C\\C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O	C38H50O7				chemspider	26375768;	;pmid	21028890;	;formula	C38H50O7
chebi:97493				LSM-8872		DXVJXLONGZUJOS-YZGWKJHDSA-N	InChI=1S/C23H31N3O5/c1-25-12-5-8-21(27)26(2)15-20-19(29-3)10-9-17(31-20)11-13-30-22-16(14-24)6-4-7-18(22)23(25)28/h4,6-7,17,19-20H,5,8-13,15H2,1-3H3/t17-,19+,20-/m1/s1	C23H31N3O5	429.510	CN1CCCC(=O)N(C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C1=O)C#N)OC)C		chebi:24995		lincs	LSM-8872;	;formula	C23H31N3O5
chebi:76315				dodecanedioyl-CoA(5-)		974.78000	InChI=1S/C33H56N7O19P3S/c1-33(2,28(46)31(47)36-14-13-22(41)35-15-16-63-24(44)12-10-8-6-4-3-5-7-9-11-23(42)43)18-56-62(53,54)59-61(51,52)55-17-21-27(58-60(48,49)50)26(45)32(57-21)40-20-39-25-29(34)37-19-38-30(25)40/h19-21,26-28,32,45-46H,3-18H2,1-2H3,(H,35,41)(H,36,47)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-5/t21-,26-,27-,28+,32-/m1/s1	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC([O-])=O	dodecanedioyl-coenzyme A(5-)	AWMCEAXIMVYOKU-HTKIKNFPSA-I	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxylatoundecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	dodecanedioyl-CoA	C33H51N7O19P3S				formula	C33H51N7O19P3S
chebi:21389				L-serine amide		serinamide	(S)-2-amino-3-hydroxypropanamide	L-serine amide		chebi:22475		formula	
chebi:64669				2-hydroxy-3-methylbutyrate		2-Hydroxy-3-methylbutyrate	2-Hydroxyisovalerate	2-Oxyisovalerate	DL-alpha-hydroxyisovalerate	CC(C)C(O)C([O-])=O	InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1	DL-a-hydroxyisovalerate	NGEWQZIDQIYUNV-UHFFFAOYSA-M	A-hydroxyisovalerate	3-Methyl-2-hydroxybutyrate	2-hydroxy-3-methylbutanoate	117.12320	DL-2-Hydroxy-3-methylbutanoate	C5H9O3	2-Hydroxyisopentanoate	alpha-hydroxyisovalerate	DL-2-Hydroxyisovalerate		chebi:36059		hmdb	HMDB00407;	;reaxys	5728855;	;formula	C5H9O3;	;pmid	17190852
chebi:94606				LSM-5535		InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27+,28-,30+,31-,32-,33+,35+,41-,42-,43-/m1/s1	807.881	C43H53NO14	ZDZOTLJHXYCWBA-KGPXQYHHSA-N	CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O				lincs	LSM-5535;	;formula	C43H53NO14
chebi:70064				Landomycin A		[H][C@@]1(C[C@@H](O)[C@H](O[C@@]2([H])C[C@@]([H])(O[C@H]3CC[C@H](O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1ccc(O)c2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12	C55H74O22	1087.16290	InChI=1S/C55H74O22/c1-21-14-28-16-32(59)47-49(45(28)31(58)15-21)53(65)46-30(57)8-10-36(48(46)52(47)64)73-42-18-34(61)55(27(7)71-42)77-44-20-38(51(63)25(5)69-44)75-40-13-11-35(23(3)67-40)72-41-17-33(60)54(26(6)70-41)76-43-19-37(50(62)24(4)68-43)74-39-12-9-29(56)22(2)66-39/h8,10,14-15,22-27,29,32-35,37-44,50-51,54-63H,9,11-13,16-20H2,1-7H3/t22-,23-,24+,25+,26+,27+,29-,32+,33+,34+,35-,37+,38+,39-,40-,41-,42-,43-,44-,50+,51+,54+,55+/m0/s1	YMSZNAXJMXNNPT-OPAYXXSESA-N				cas	130432-93-8;	;kegg	C18822;	;pmid	21188999;	;formula	C55H74O22
chebi:94242				N4-(3-fluorophenyl)-N2-methyl-5-nitropyrimidine-2,4,6-triamine		C11H11FN6O2	InChI=1S/C11H11FN6O2/c1-14-11-16-9(13)8(18(19)20)10(17-11)15-7-4-2-3-6(12)5-7/h2-5H,1H3,(H4,13,14,15,16,17)	VVVWGFVAXRWEMB-UHFFFAOYSA-N	278.243	CNC1=NC(=C(C(=N1)NC2=CC(=CC=C2)F)[N+](=O)[O-])N				lincs	LSM-4865;	;formula	C11H11FN6O2
chebi:76638				(2E,11Z,14Z,17Z)-icosatetraenoyl-CoA		1053.98600	(2E,11Z,14Z,17Z)-eicosatetraenoyl-coenzyme A	(2E,11Z,14Z,17Z)-icosatetraenoyl-coenzyme A	C41H66N7O17P3S	YJKOIKYLHSMLHC-ATRRWJJYSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,11Z,14Z,17Z)-icosa-2,11,14,17-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,20-21,28-30,34-36,40,51-52H,4,7,10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1	CC\\C=C/C\\C=C/C\\C=C/CCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(2E,11Z,14Z,17Z)-eicosatetraenoyl-CoA		chebi:33184	chebi:51006		formula	C41H66N7O17P3S
chebi:72383				lysophosphatidylethanolamine zwitterion 14:2		LPE(14:2)	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	lysophosphatidylethanolamine (14:2)	C19H35NO7P	420.4595	LPE 14:2		chebi:67274		formula	C19H35NO7P
chebi:99479				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-5-[(1-methyl-4-imidazolyl)sulfonyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C23H33N5O6S	QWCMRWQEQWRTJY-XFQAVAEZSA-N	InChI=1S/C23H33N5O6S/c1-15-10-28(35(31,32)22-12-26(4)14-24-22)16(2)13-34-20-8-7-18(25-17(3)29)9-19(20)23(30)27(5)11-21(15)33-6/h7-9,12,14-16,21H,10-11,13H2,1-6H3,(H,25,29)/t15-,16+,21+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C3=CN(C=N3)C	507.605		chebi:24995		lincs	LSM-10858;	;formula	C23H33N5O6S
chebi:81363				Magnosalin		416.50730	C24H32O6	COc1cc(OC)c(cc1OC)[C@@H]1[C@H](C)[C@@H](C)[C@H]1c1cc(OC)c(OC)cc1OC	InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3/t13-,14-,23+,24+/m1/s1	WCERJEZPIONOJU-LHEXPUQLSA-N				kegg	C17847;	;formula	C24H32O6
chebi:34375				4,5alpha-Dihydro-2-(hydroxymethylene)testosterone		InChI=1S/C20H30O3/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17(22)12(11-21)10-20(13,16)2/h11,13-16,18,21,23H,3-10H2,1-2H3/b12-11-/t13-,14-,15-,16-,18-,19-,20-/m0/s1	C20H30O3	318.451	DKCLFTBKKHWBQS-CVEXGSQQSA-N	17beta-Hydroxy-2-hydroxymethylene-5alpha-androstan-3-one	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)\\C(C[C@]34C)=C/O)[C@@H]1CC[C@@H]2O	4,5alpha-Dihydro-2-(hydroxymethylene)testosterone				cas	4033-95-8;	;kegg	C14628;	;formula	C20H30O3
chebi:106751				1-cyclohexyl-3-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		532.716	HLGABPGRBQKPOU-JLFWUPFSSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CNC	C29H48N4O5	InChI=1S/C29H48N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h13-14,16,20-23,27,30,34H,5-12,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21+,22-,27+/m0/s1		chebi:24995		lincs	LSM-18106;	;formula	C29H48N4O5
chebi:36993				purine 2'-deoxyribonucleoside 5'-monophosphate		purine 2'-deoxyribonucleoside 5'-monophosphates		chebi:18241	chebi:26388		formula	
chebi:116753				5-amino-1-(3,5-dimethylphenyl)-N-(phenylmethyl)-4-triazolecarboxamide		FPHXYZBWMXSJJD-UHFFFAOYSA-N	CC1=CC(=CC(=C1)N2C(=C(N=N2)C(=O)NCC3=CC=CC=C3)N)C	InChI=1S/C18H19N5O/c1-12-8-13(2)10-15(9-12)23-17(19)16(21-22-23)18(24)20-11-14-6-4-3-5-7-14/h3-10H,11,19H2,1-2H3,(H,20,24)	C18H19N5O	321.377				lincs	LSM-28205;	;formula	C18H19N5O
chebi:105331				N-(2-methoxy-5-methylphenyl)-2-[[1-(phenylmethyl)-5-tetrazolyl]thio]acetamide		InChI=1S/C18H19N5O2S/c1-13-8-9-16(25-2)15(10-13)19-17(24)12-26-18-20-21-22-23(18)11-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,19,24)	CKQUDGUKOIEHOC-UHFFFAOYSA-N	CC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=NN2CC3=CC=CC=C3	369.443	C18H19N5O2S		chebi:13248		lincs	LSM-16694;	;formula	C18H19N5O2S
chebi:8423				Proacacipetalin		KVHIMSJVFJPBKJ-MPVQUNCYSA-N	CC(=C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N	Proacacipetalin	259.256	C11H17NO6	InChI=1S/C11H17NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h6-11,13-16H,1,4H2,2H3/t6-,7-,8-,9+,10-,11-/m1/s1		chebi:23436		cas	66871-89-4;	;kegg	C08338;	;knapsack	C00001452;	;formula	C11H17NO6
chebi:97171				2-[(2R,4aR,12aS)-8-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C33H40N6O6	616.709	JZQJXXSKGFWMTL-GCMXZSHTSA-N	InChI=1S/C33H40N6O6/c1-20-31(21(2)45-37-20)36-33(42)35-23-9-12-28-26(15-23)32(41)38(3)27-11-10-25(44-29(27)19-43-28)16-30(40)34-24-13-14-39(18-24)17-22-7-5-4-6-8-22/h4-9,12,15,24-25,27,29H,10-11,13-14,16-19H2,1-3H3,(H,34,40)(H2,35,36,42)/t24-,25-,27-,29-/m1/s1	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@@H](CC[C@@H](O4)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6)N(C3=O)C				lincs	LSM-8550;	;formula	C33H40N6O6
chebi:68556				icatibant		(2S,3aS,7aS)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-1-({(3R)-2-[(2S)-2-{[(2S)-2-{[({[(2S,4R)-1-({(2S)-1-[(2S)-2-{[(2R)-2-amino-5-carbamimidamidopentanoyl]amino}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl}carbonyl)-4-hydroxypyrrolidin-2-yl]carbonyl}amino)acetyl]amino}-3-(2-thienyl)propanoyl]amino}-3-hydroxypropanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}carbonyl)octahydro-1H-indole-2-carboxamide	RNFSRGBKGWQTPO-SKXRKSCCSA-N	1303.53800	Icatibant	D-arginyl-L-arginyl-L-prolyl-trans-4-hydroxy-L-prolylglycyl-3-(2-thienyl)-L-alanyl-L-seryl-D-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-L-(2alpha,3abeta,7abeta)-octahydro-1H-indole-2-carbonyl-L-arginine	C59H90N20O12S	[H][C@@]12CCCC[C@]1([H])N([C@@H](C2)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCNC(N)=N	H-D-Arg-Arg-Pro-Hyp-Gly-Thi-Ser-D-Tic-Oic-Arg-OH	InChI=1S/C59H90N20O12S/c60-37(14-5-19-68-57(62)63)49(84)74-39(16-7-21-70-59(66)67)53(88)76-22-8-18-43(76)55(90)78-30-35(81)26-44(78)51(86)71-28-47(82)72-40(27-36-13-9-23-92-36)50(85)75-41(31-80)54(89)77-29-34-12-2-1-10-32(34)24-46(77)56(91)79-42-17-4-3-11-33(42)25-45(79)52(87)73-38(48(61)83)15-6-20-69-58(64)65/h1-2,9-10,12-13,23,33,35,37-46,80-81H,3-8,11,14-22,24-31,60H2,(H2,61,83)(H,71,86)(H,72,82)(H,73,87)(H,74,84)(H,75,85)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+/m0/s1		chebi:25676		wikipedia	Icatibant;	;formula	C59H90N20O12S;	;cas	130308-48-4;	;drugbank	DB06196;	;pmid	21959973	22970904	22519593	22830287	22797560	22584193	22686628	22522852	22958093	22142018	22552531	22577166	22386830	22435954	22577920	22434085	22936825	22691903	22507340	22904641;	;reaxys	8185933
chebi:88690				4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide		402.351	(2S,3S,4S,5R,6S)-6-{[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	FZTBEBWSWJPSHQ-AHLSELSJSA-N	InChI=1S/C17H22O11/c18-8(5-7-1-3-9(19)10(20)6-7)2-4-11(21)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h1,3,6,8,12-15,17-20,22-24H,2,4-5H2,(H,25,26)/t8?,12-,13-,14+,15-,17+/m0/s1	C=1(C=C(C=CC1O)CC(CCC(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)=O)O)O	C17H22O11				hmdb	HMDB59971;	;pmid	22827565;	;formula	C17H22O11
chebi:69903				Minutissamide C		HZHLPFLQTJCCHS-HFAMINCGSA-N	1188.37270	C55H89N13O16	InChI=1S/C55H89N13O16/c1-10-32(70)22-19-17-15-13-14-16-18-21-29(6)43-45(74)53(82)64-42(28(4)5)52(81)61-34(12-3)48(77)63-36(26-40(57)72)50(79)60-33(11-2)47(76)62-35(25-39(56)71)49(78)59-30(7)46(75)66-44(31(8)69)55(84)67(9)38(27-41(58)73)54(83)68-24-20-23-37(68)51(80)65-43/h11-12,28-31,35-38,42-45,69,74H,10,13-27H2,1-9H3,(H2,56,71)(H2,57,72)(H2,58,73)(H,59,78)(H,60,79)(H,61,81)(H,62,76)(H,63,77)(H,64,82)(H,65,80)(H,66,75)/b33-11+,34-12+/t29-,30+,31+,35-,36-,37-,38-,42-,43+,44-,45+/m0/s1	CCC(=O)CCCCCCCCC[C@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)\\C(NC(=O)[C@H](CC(N)=O)NC(=O)\\C(NC(=O)[C@@H](NC(=O)[C@@H]1O)C(C)C)=C/C)=C/C)[C@@H](C)O		chebi:16670		pmid	21699148;	;formula	C55H89N13O16
chebi:52972				ergosta-5,7,24(28)-trien-3beta-ol		ergosta-5,7,24(28)-trien-3beta-ol	C28H44O	ZEPNVCGPJXYABB-LOIOQLKMSA-N	[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C	InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1	396.64840		chebi:35348		beilstein	5128637;	;kegg	C15780;	;knapsack	C00007261;	;formula	C28H44O;	;lipid_maps_instance	LMST01030135
chebi:92970				3-[bis(4-methoxyphenyl)methylidene]-1H-indol-2-one		C23H19NO3	InChI=1S/C23H19NO3/c1-26-17-11-7-15(8-12-17)21(16-9-13-18(27-2)14-10-16)22-19-5-3-4-6-20(19)24-23(22)25/h3-14H,1-2H3,(H,24,25)	357.403	COC1=CC=C(C=C1)C(=C2C3=CC=CC=C3NC2=O)C4=CC=C(C=C4)OC	KUEYYIJXBRWZIB-UHFFFAOYSA-N				lincs	LSM-3234;	;formula	C23H19NO3
chebi:66064				10-hydroxycanthin-6-one		FZLISVGXWLVEPB-UHFFFAOYSA-N	InChI=1S/C14H8N2O2/c17-8-1-3-12-10(7-8)9-5-6-15-11-2-4-13(18)16(12)14(9)11/h1-7,17H	Oc1ccc2c(c1)c1ccnc3ccc(=O)n2c13	236.22550	10-hydroxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one	ervine	C14H8N2O2				cas	86293-41-6;	;chemspider	139791;	;pmid	6875577;	;formula	C14H8N2O2;	;reaxys	5340157
chebi:90403				2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonate		C21H14N3O3S3	452.553	2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonate	CTPFWVHDVOKBSN-UHFFFAOYSA-M	primuline(1-)	InChI=1S/C21H15N3O3S3/c1-11-2-8-16-18(19(11)30(25,26)27)29-21(24-16)13-5-9-15-17(10-13)28-20(23-15)12-3-6-14(22)7-4-12/h2-10H,22H2,1H3,(H,25,26,27)/p-1	primuline anion	C1(C2=NC3=C(S2)C(=C(C=C3)C)S([O-])(=O)=O)=CC=4SC(C=5C=CC(=CC5)N)=NC4C=C1		chebi:33554		formula	C21H14N3O3S3
chebi:91304				lysophosphatidylcholine(0:0/20:5)		LysoPC(0:0/20:5)	541.6570	[C@@H](CO)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)*	LPC(0:0/20:5)	C28H48NO7P		chebi:64559	chebi:57875		formula	C28H48NO7P
chebi:79692				Estra-1,3,5-(10)-trien-17-one-3-oxyacetic acid		C20H24O4	InChI=1S/C20H24O4/c1-20-9-8-15-14-5-3-13(24-11-19(22)23)10-12(14)2-4-16(15)17(20)6-7-18(20)21/h3,5,10,15-17H,2,4,6-9,11H2,1H3,(H,22,23)/t15-,16-,17+,20+/m1/s1	3-O-(Carboxymethyl)estrone	XSDCLHQDGODZPZ-WWNBULGVSA-N	C[C@]12CC[C@H]3[C@@H](CCc4cc(OCC(O)=O)ccc34)[C@@H]1CCC2=O	328.40220				kegg	C15174;	;formula	C20H24O4
chebi:8411				Primidolol		Cc1ccccc1OCC(O)CNCCn1cc(C)c(=O)[nH]c1=O	InChI=1S/C17H23N3O4/c1-12-5-3-4-6-15(12)24-11-14(21)9-18-7-8-20-10-13(2)16(22)19-17(20)23/h3-6,10,14,18,21H,7-9,11H2,1-2H3,(H,19,22,23)	C17H23N3O4	333.383	RETPFDTUCPKFEC-UHFFFAOYSA-N	Primidolol		chebi:35618		cas	67227-55-8;	;kegg	C11774	D02389;	;formula	C17H23N3O4
chebi:106265				N-[[(2S,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		C18H26BrN3O5	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)COC)Br)[C@H](C)CO	SBYAEQQHLNEWQQ-LALPHHSUSA-N	444.320	InChI=1S/C18H26BrN3O5/c1-11-7-22(12(2)9-23)18(25)14-5-13(19)6-20-17(14)27-15(11)8-21(3)16(24)10-26-4/h5-6,11-12,15,23H,7-10H2,1-4H3/t11-,12-,15-/m1/s1		chebi:35618		lincs	LSM-17626;	;formula	C18H26BrN3O5
chebi:104011		chebi:59134		p-aminohippuric acid		Aminohippuric acid	N-(para-aminobenzoyl)glycine	N-(4-aminobenzoyl)glycine	Paha	para-Aminohippuric acid	p-aminohippurate	N-(p-Aminobenzoyl)glycine	194.18730	N-(p-Aminobenzoyl)aminoacetic acid	paraaminohippuric acid	InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)	4-aminohippuric acid	Nc1ccc(cc1)C(=O)NCC(O)=O	HSMNQINEKMPTIC-UHFFFAOYSA-N	C9H10N2O3		chebi:16180		wikipedia	Aminohippuric_Acid;	;cas	61-78-9;	;lincs	LSM-5739;	;kegg	D06890;	;hmdb	HMDB01867;	;gmelin	848144;	;formula	C9H10N2O3;	;beilstein	1216376;	;drugbank	DB00345;	;pmid	12523660	11078692	22273603	22460716	2496229	11060218	20439170	22406909	12552490	17190852	22036005	11443229;	;reaxys	1213676
chebi:119459				LSM-30908		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N2C)[C@H](C)CO	C33H36FN3O4	RTAWYMNQWKWMFE-IEOSBIPESA-N	InChI=1S/C33H36FN3O4/c1-21-17-37(22(2)19-38)33(40)31-30(27-11-7-8-12-28(27)36(31)4)26-10-6-5-9-24(26)20-41-29(21)18-35(3)32(39)23-13-15-25(34)16-14-23/h5-16,21-22,29,38H,17-20H2,1-4H3/t21-,22-,29-/m1/s1	557.656		chebi:46867		lincs	LSM-30908;	;formula	C33H36FN3O4
chebi:109855				2-(1,3-benzothiazol-2-ylamino)-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one		C19H20N4OS	352.455	ODANYRXUIXFPLA-UHFFFAOYSA-N	C1CCC2(C1)C3=C(CCCC3=O)NC(=N2)NC4=NC5=CC=CC=C5S4	InChI=1S/C19H20N4OS/c24-14-8-5-7-13-16(14)19(10-3-4-11-19)23-17(20-13)22-18-21-12-6-1-2-9-15(12)25-18/h1-2,6,9H,3-5,7-8,10-11H2,(H2,20,21,22,23)				lincs	LSM-21283;	;formula	C19H20N4OS
chebi:88638				Humulen-(v1)		204.352	CC=1CCCC(=C)C2CC(C)(C)C2CC1[H]	InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h8,13-14H,2,5-7,9-10H2,1,3-4H3/b11-8-	(1R),(3Z),(9S)-4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-3-ene	NSMRKFBAPAOVQL-FLIBITNWSA-N	C15H24	(3Z)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-3-ene				hmdb	HMDB61845;	;pmid	24421258;	;formula	C15H24
chebi:5683				hetacillin		389.46900	(2S,5R,6R)-6-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	Hetacillin	DXVUYOAEDJXBPY-NFFDBFGFSA-N	hetacillinum	hetacilline	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)c1ccccc1)C(O)=O	hetacillin	InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1	6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-2,2-dimethylpenam-3alpha-carboxylic acid	hetacilina	6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]penicillanic acid	C19H23N3O4S		chebi:17334		wikipedia	Hetacillin;	;cas	3511-16-8;	;kegg	C11729	D01074;	;formula	C19H23N3O4S;	;drugbank	DB00739;	;beilstein	5405483;	;patent	US3198804
chebi:42287				3,4-dimethyl-1,3-thiazolium		RHRPPNDIWVFSRX-UHFFFAOYSA-N	[H]c1sc([H])[n+](c1C([H])([H])[H])C([H])([H])[H]	InChI=1S/C5H8NS/c1-5-3-7-4-6(5)2/h3-4H,1-2H3/q+1	3,4-DIMETHYLTHIAZOLIUM ION	114.18976	C5H8NS				pdbechem	DTI;	;formula	C5H8NS
chebi:76699				C16 phytosphingosine(1+)		(2S,3S,4R)-1,3,4-trihydroxyhexadecan-2-aminium	InChI=1S/C16H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15(19)16(20)14(17)13-18/h14-16,18-20H,2-13,17H2,1H3/p+1/t14-,15+,16-/m0/s1	OCHZTELGZBWSJD-XHSDSOJGSA-O	C16H36NO3	hexadecaphytosphingosine(1+)	CCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO	290.46190	(4R)-hydroxyhexadecasphinganine(1+)		chebi:84410		formula	C16H36NO3
chebi:25152				manganate		MnO4	manganate(VI)	tetraoxomanganate(2-) ion	[MnO4](2-)	tetraoxomanganate(VI) anion	manganate ion	[O-][Mn]([O-])(=O)=O	InChI=1S/Mn.4O/q;;;2*-1	manganate	118.93565	tetraoxidomanganate(2-)	MnO4(2-)	LBSANEJBGMCTBH-UHFFFAOYSA-N	Manganat(VI)				cas	14333-14-3;	;gmelin	2043;	;molbase	14;	;formula	MnO4
chebi:111371				1-butan-2-yl-3-(4-ethoxyphenyl)urea		C13H20N2O2	CCC(C)NC(=O)NC1=CC=C(C=C1)OCC	InChI=1S/C13H20N2O2/c1-4-10(3)14-13(16)15-11-6-8-12(9-7-11)17-5-2/h6-10H,4-5H2,1-3H3,(H2,14,15,16)	AXLAZAFBFRWKPT-UHFFFAOYSA-N	236.311				lincs	LSM-22827;	;formula	C13H20N2O2
chebi:18225		chebi:43416	chebi:19191	chebi:4275	chebi:12893		myo-inositol 1,3-bisphosphate		D-myo-inositol 1,3-bisphosphate	myo-inositol 1,3-bis(dihydrogen phosphate)	O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O	1D-myo-Inositol 1,3-bisphosphate	InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4+,5+,6-	D-myo-Inositol 1,3-bisphosphate	C6H14O12P2	myo-Inositol 1,3-bisphosphate	340.11568	Inositol 1,3-bisphosphate	PUVHMWJJTITUGO-FICORBCRSA-N	PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-PHOSPHONOOXY-CYCLOHEXYL) ESTER		chebi:25443		cas	103597-56-4;	;drugbank	DB02942;	;pdbechem	ITP;	;kegg	C04062;	;formula	C6H14O12P2
chebi:72399				lysophosphatidylethanolamine zwitterion 26:0		LPE(26:0)	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	lysophosphatidylethanolamine (26:0)	592.8113	C31H63NO7P	LPE 26:0		chebi:67274		formula	C31H63NO7P
chebi:82777				methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate		methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate	COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C	CJPQIRJHIZUAQP-UHFFFAOYSA-N	C20H23NO3	325.40150	InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3		chebi:37622	chebi:25248		formula	C20H23NO3
chebi:62390				Gly-Hle-Ala-Gly-Cha-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		XPEWJJWFNFAUOK-HRQXZKKPSA-N	Gly(Hle)AlaGly(Cha)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr	glycyl-5-methyl-L-norleucyl-L-alanylglycyl-3-cyclohexyl-L-alanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	CC(C)CC[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O	G(Hle)AG(Cha)K(5-GalO)GEQGPKGET	InChI=1S/C71H120N18O28/c1-35(2)15-17-43(81-50(93)29-74)65(109)80-36(3)61(105)76-30-53(96)84-46(27-38-11-6-5-7-12-38)68(112)86-41(18-16-39(28-73)116-71-60(104)59(103)58(102)48(34-90)117-71)63(107)78-32-51(94)82-44(20-23-55(98)99)66(110)85-42(19-22-49(75)92)64(108)79-33-54(97)89-26-10-14-47(89)69(113)87-40(13-8-9-25-72)62(106)77-31-52(95)83-45(21-24-56(100)101)67(111)88-57(37(4)91)70(114)115/h35-48,57-60,71,90-91,102-104H,5-34,72-74H2,1-4H3,(H2,75,92)(H,76,105)(H,77,106)(H,78,107)(H,79,108)(H,80,109)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,110)(H,86,112)(H,87,113)(H,88,111)(H,98,99)(H,100,101)(H,114,115)/t36-,37+,39+,40-,41-,42-,43-,44-,45-,46-,47-,48+,57-,58-,59-,60+,71+/m0/s1	C71H120N18O28	1673.81630		chebi:24396		pmid	21423632;	;formula	C71H120N18O28
chebi:95895				3-fluoro-N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		DGMJKRBCRMVRNT-UMEGOILYSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)C3=CC(=CC=C3)F)[C@H](C)CO	InChI=1S/C28H34FN3O4/c1-18(2)8-6-9-21-12-24-26(30-14-21)36-25(19(3)15-32(28(24)35)20(4)17-33)16-31(5)27(34)22-10-7-11-23(29)13-22/h7,10-14,18-20,25,33H,8,15-17H2,1-5H3/t19-,20-,25-/m1/s1	495.587	C28H34FN3O4				lincs	LSM-7274;	;formula	C28H34FN3O4
chebi:97156				(2S,3R,4R)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-azetidinecarbonitrile		COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@H]3[C@@H](N([C@@H]3C#N)C(=O)C4CC4)CO	C24H22N2O3	InChI=1S/C24H22N2O3/c1-29-22-5-3-2-4-17(22)9-6-16-7-10-18(11-8-16)23-20(14-25)26(21(23)15-27)24(28)19-12-13-19/h2-5,7-8,10-11,19-21,23,27H,12-13,15H2,1H3/t20-,21+,23-/m1/s1	386.444	VFHDDKSZNLSDOB-FUPPJEDESA-N				lincs	LSM-8535;	;formula	C24H22N2O3
chebi:115187				3-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)OC[C@@H]1C)C)OC)C	InChI=1S/C28H39N3O5/c1-7-13-31-16-19(2)26(35-6)17-30(4)28(33)24-12-11-22(15-25(24)36-18-20(31)3)29-27(32)21-9-8-10-23(14-21)34-5/h8-12,14-15,19-20,26H,7,13,16-18H2,1-6H3,(H,29,32)/t19-,20+,26+/m1/s1	PRIYVIVOOHHDTI-GOHWNWGWSA-N	C28H39N3O5	497.627		chebi:24995		lincs	LSM-26647;	;formula	C28H39N3O5
chebi:119230				LSM-30679		C34H39N3O5	YIOWAERVOJZIKA-IQLGONJTSA-N	InChI=1S/C34H39N3O5/c1-22-17-37(23(2)20-38)33(39)32-31(28-11-7-8-12-29(28)36(32)4)27-10-6-5-9-26(27)21-42-30(22)19-35(3)18-24-13-15-25(16-14-24)34(40)41/h5-16,22-23,30,38H,17-21H2,1-4H3,(H,40,41)/t22-,23-,30-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)C5=CC=CC=C5N2C)[C@H](C)CO	569.692		chebi:46867		lincs	LSM-30679;	;formula	C34H39N3O5
chebi:16040		chebi:4072	chebi:14066	chebi:41732	chebi:23531		cytosine		Cytosine	4-amino-2-hydroxypyrimidine	4-aminopyrimidin-2(1H)-one	4-amino-2(1H)-pyrimidinone	Cytosin	Zytosin	Nc1cc[nH]c(=O)n1	Cyt	C4H5N3O	111.10212	InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)	OPTASPLRGRRNAP-UHFFFAOYSA-N	C				wikipedia	Cytosine;	;pdbechem	CYT;	;kegg	C00380;	;formula	C4H5N3O;	;beilstein	2637;	;metacyc	CYTOSINE;	;knapsack	C00001498;	;reaxys	2637;	;cas	71-30-7;	;hmdb	HMDB00630;	;gmelin	82472;	;pmid	22770225	14253484	7877593
chebi:86549				3,4-dimethoxycinnamic acid		(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid	HJBWJAPEBGSQPR-GQCTYLIASA-N	COc1ccc(\\C=C\\C(O)=O)cc1OC	InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+	208.21060	C11H12O4		chebi:61407		cas	14737-89-4;	;reaxys	2215201;	;formula	C11H12O4
chebi:106281				N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide		CCC(=O)N(C)C[C@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC3=CC=CC=C3)[C@@H](C)CO)C	InChI=1S/C26H32N2O5S/c1-5-26(30)27(4)17-24-19(2)16-28(20(3)18-29)34(31,32)25-14-13-22(15-23(25)33-24)12-11-21-9-7-6-8-10-21/h6-10,13-15,19-20,24,29H,5,16-18H2,1-4H3/t19-,20+,24+/m1/s1	C26H32N2O5S	484.610	RTCSRSPLRRSOHD-NMMYMHLASA-N		chebi:35618		lincs	LSM-17642;	;formula	C26H32N2O5S
chebi:108508				1-(3,4-dimethoxyphenyl)-N-[3-(ethylthio)-1,2,4-triazol-4-yl]methanimine		C13H16N4O2S	292.358	CCSC1=NN=CN1N=CC2=CC(=C(C=C2)OC)OC	InChI=1S/C13H16N4O2S/c1-4-20-13-16-14-9-17(13)15-8-10-5-6-11(18-2)12(7-10)19-3/h5-9H,4H2,1-3H3	ABBXTWLLBXIBEJ-UHFFFAOYSA-N		chebi:51681		lincs	LSM-19884;	;formula	C13H16N4O2S
chebi:91858				2-hydroxy-2-phenylacetic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester		InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14?,15?	C16H21NO3	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)O	ZTVIKZXZYLEVOL-DGKWVBSXSA-N	275.343				lincs	LSM-1782;	;formula	C16H21NO3
chebi:59940				9',9'-bis\{4-[bis(2-hydroxyethyl)amino]phenyl\}-9,9,9'',9''-tetrahexyl-9H,9'H,9''H-2,2':7',2''-terfluorene		CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(cc12)-c1ccc2-c3ccc(cc3C(c3ccc(cc3)N(CCO)CCO)(c3ccc(cc3)N(CCO)CCO)c2c1)-c1ccc2-c3ccccc3C(CCCCCC)(CCCCCC)c2c1	1189.69310	VTDYAXACNRTVEN-UHFFFAOYSA-N	C83H100N2O4	InChI=1S/C83H100N2O4/c1-5-9-13-21-45-81(46-22-14-10-6-2)75-27-19-17-25-69(75)71-41-29-61(57-77(71)81)63-31-43-73-74-44-32-64(62-30-42-72-70-26-18-20-28-76(70)82(78(72)58-62,47-23-15-11-7-3)48-24-16-12-8-4)60-80(74)83(79(73)59-63,65-33-37-67(38-34-65)84(49-53-86)50-54-87)66-35-39-68(40-36-66)85(51-55-88)52-56-89/h17-20,25-44,57-60,86-89H,5-16,21-24,45-56H2,1-4H3	2,2',2'',2'''-[(9,9,9'',9''-tetrahexyl-9H,9'H,9''H-[2,2':7',2''-terfluorene]-9',9'-diyl)bis(benzene-4,1-diylnitrilo)]tetraethanol				beilstein	11856921;	;pmid	19048136;	;formula	C83H100N2O4
chebi:4191				D-gulopyranose		D-Gulose	180.15588	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1	C6H12O6	D-gulo-Hexose	D-gulopyranose	OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O	WQZGKKKJIJFFOK-CBPJZXOFSA-N		chebi:17608	chebi:27611	chebi:37707		beilstein	1907365;	;cas	4205-23-6;	;kegg	C06465;	;gmelin	1043099;	;formula	C6H12O6
chebi:74943				1-myristoyl-2-oleoyl-sn-glycero-3-phosphate		CCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	IZDWXHIHOWRUTO-NTEJXHNLSA-N	1-tetradecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate	PA(14:0/18:1)	(2R)-1-(phosphonooxy)-3-(tetradecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate	1-tetradecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate	InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,33H,3-15,18-32H2,1-2H3,(H2,38,39,40)/b17-16-/t33-/m1/s1	646.87540	C35H67O8P	PA(14:0/18:1(9Z))		chebi:29089	chebi:87691		formula	C35H67O8P;	;lipid_maps_instance	LMGP10010019
chebi:65870				eucalyptal B		(1R,4aS,6aR,7S,12aS,12bS)-4a,8,10-trihydroxy-1-(2-hydroxypropan-2-yl)-6a-methyl-4-methylidene-7-(2-methylpropyl)-2,3,4,4a,5,6,6a,7,12a,12b-decahydro-1H-benzo[c]xanthene-9,11-dicarbaldehyde	InChI=1S/C28H38O7/c1-14(2)11-19-20-23(32)16(12-29)22(31)17(13-30)24(20)35-25-21-18(26(4,5)33)8-7-15(3)28(21,34)10-9-27(19,25)6/h12-14,18-19,21,25,31-34H,3,7-11H2,1-2,4-6H3/t18-,19-,21+,25+,27-,28-/m1/s1	486.59710	C28H38O7	VWNYEWUFLXJJJS-GDTDCKGHSA-N	[H][C@@]12Oc3c(C=O)c(O)c(C=O)c(O)c3[C@@H](CC(C)C)[C@@]1(C)CC[C@@]1(O)C(=C)CC[C@H]([C@@]21[H])C(C)(C)O		chebi:37407	chebi:22698	chebi:26878		reaxys	15778337;	;formula	C28H38O7;	;pmid	18020353
chebi:62923				1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate		1,5-(PP)2-IP4	819.99510	C6H20O30P8	InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4-,5+,6-/m1/s1	2,3,4,6-tetrakis-O-phosphono-1D-myo-inositol 1,5-bis[trihydrogen (diphosphate)]	OP(O)(=O)O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H]1OP(O)(O)=O	HHQOOERQSFJGEP-SLWYWOEDSA-N	(1R,3S,4R,5S,6R)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]		chebi:14178		metacyc	CPD-11938;	;formula	C6H20O30P8
chebi:62393				Gly-Cpa-Ala-Gly-Cha-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		PSQCJPODNHKMKK-SOGKGEDRSA-N	C70H116N18O28	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1CC1)NC(=O)CN)C(O)=O	1657.77380	glycyl-3-cyclopropyl-L-alanyl-L-alanylglycyl-3-cyclopropyl-L-alanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysyl-glycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	Gly(Cpa)AlaGly(Cha)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr	GA(Cy)AG(Cha)K(5-GalO)GEQGPKGET	InChI=1S/C70H116N18O28/c1-34(79-66(110)44(26-37-13-14-37)82-49(92)28-73)60(104)75-29-52(95)83-45(25-36-9-4-3-5-10-36)67(111)85-40(16-15-38(27-72)115-70-59(103)58(102)57(101)47(33-89)116-70)62(106)77-31-50(93)80-42(18-21-54(97)98)64(108)84-41(17-20-48(74)91)63(107)78-32-53(96)88-24-8-12-46(88)68(112)86-39(11-6-7-23-71)61(105)76-30-51(94)81-43(19-22-55(99)100)65(109)87-56(35(2)90)69(113)114/h34-47,56-59,70,89-90,101-103H,3-33,71-73H2,1-2H3,(H2,74,91)(H,75,104)(H,76,105)(H,77,106)(H,78,107)(H,79,110)(H,80,93)(H,81,94)(H,82,92)(H,83,95)(H,84,108)(H,85,111)(H,86,112)(H,87,109)(H,97,98)(H,99,100)(H,113,114)/t34-,35+,38+,39-,40-,41-,42-,43-,44-,45-,46-,47+,56-,57-,58-,59+,70+/m0/s1		chebi:24396		pmid	21423632;	;formula	C70H116N18O28
chebi:28900		chebi:8175	chebi:26097	chebi:13670		N-alkylphthalic monoamide		CNC(=O)c1ccccc1C(O)=O	N-alkylphthalic monoamides	C8H6NO3R	Phthalyl (N substituted) amide	Phthalylamide	179.17270		chebi:35735		kegg	C06374;	;formula	C8H6NO3R
chebi:85104				2-hydroxypentanoyl-L-carnitine		261.31470	C12H23NO5	CCCC(O)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	(3R)-3-[(2-hydroxypentanoyl)oxy]-4-(trimethylammonio)butanoate	XYLDAPHHFZKKHL-YHMJZVADSA-N	InChI=1S/C12H23NO5/c1-5-6-10(14)12(17)18-9(7-11(15)16)8-13(2,3)4/h9-10,14H,5-8H2,1-4H3/t9-,10?/m1/s1		chebi:75659		formula	C12H23NO5
chebi:9109				Senecivernine		FLUOSFVUPTUYEX-QHOAOGIMSA-N	335.395	C[C@@H]1[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC(=O)C1=C)[C@@H]23	InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1	C18H25NO5	21-Norsenecionan-11,16-dione, 12-hydroxy-14-methyl-, (12zeta,13zeta)-	Senecivernine		chebi:25106		cas	72755-25-0;	;kegg	C10393;	;knapsack	C00002118;	;formula	C18H25NO5
chebi:74796				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-ManpO[CH2]5NH2		alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-beta-D-ManO[CH2]5NH2	FDJMWBGYFXZXCH-TZOIAOIJSA-N	NCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O	5-aminopentyl alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-beta-D-mannoside	751.72520	InChI=1S/C29H53NO21/c30-4-2-1-3-5-44-26-22(43)23(17(38)13(9-34)45-26)49-28-25(20(41)16(37)11(7-32)47-28)51-29-24(19(40)15(36)12(8-33)48-29)50-27-21(42)18(39)14(35)10(6-31)46-27/h10-29,31-43H,1-9,30H2/t10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-/m1/s1	C29H53NO21	5-aminopentyl alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-beta-D-mannopyranoside				pmid	16174734;	;formula	C29H53NO21
chebi:83410				alpha-amino acid ester(1+)		alpha-amino acid ester cation	an alpha-amino acid ester	C2H4NO2R2	[NH3+]C([*])C(=O)O[*]		chebi:65296		metacyc	CPD-8569;	;formula	C2H4NO2R2
chebi:88594				6-Tridecene		QHOMPCGOCNNMFK-QBFSEMIESA-N	182.346	InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h11,13H,3-10,12H2,1-2H3/b13-11-	CCCCC/C(=C(\\CCCCCC)/[H])/[H]	(6Z)-tridec-6-ene	C13H26				hmdb	HMDB61827;	;pmid	22291900	24421258	15549660	10705745	21079799	21350972	19127989	18618178	19385593;	;formula	C13H26
chebi:62449				4,4'-diapolycopene		(4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene	(all-E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene	4,4'-diapo-psi,psi-carotene	InChI=1S/C30H40/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-24H,1-8H3/b10-9+,19-11+,20-12+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+	400.63860	CC(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)C	all-trans-4,4'-diapolycopene	HGWBSMBLLOMJGT-DADBORHESA-N	C30H40	diapolycopene				pmid	15850982	15933032;	;formula	C30H40;	;reaxys	2379863
chebi:118554				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]-2-methoxyacetamide		328.405	C16H28N2O5	InChI=1S/C16H28N2O5/c1-22-11-15(20)17-13-6-5-12(23-14(13)10-19)9-16(21)18-7-3-2-4-8-18/h12-14,19H,2-11H2,1H3,(H,17,20)/t12-,13-,14+/m0/s1	DVRCOHXMQROJRA-MELADBBJSA-N	COCC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CC(=O)N2CCCCC2				lincs	LSM-30003;	;formula	C16H28N2O5
chebi:71103				N-docosadienoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	C45H83NO8		chebi:70815		formula	C45H83NO8
chebi:29590		chebi:34774		gibberellin A15 open lactone		[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21CO)C(O)=O	4a-(hydroxymethyl)-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid	InChI=1S/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1	GA15 open lactone	TZGXVFYTKTWKCU-CXXOJBQZSA-N	(1R,2S,3S,4R,8R,9R,12R)-8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid	348.43332	C20H28O5		chebi:35692	chebi:20859		cas	88373-66-4;	;kegg	C11860;	;knapsack	C00000015;	;formula	C20H28O5;	;lipid_maps_instance	LMPR0104170017
chebi:53204				N-iodosuccinimide		Succiniodimide	IN1C(=O)CCC1=O	LQZMLBORDGWNPD-UHFFFAOYSA-N	N-Iodosuccinimide	224.98450	1-iodopyrrolidine-2,5-dione	1-Iodopyrrolidine-2,5-dione	InChI=1S/C4H4INO2/c5-6-3(7)1-2-4(6)8/h1-2H2	C4H4INO2	NIS		chebi:35356		beilstein	113917;	;cas	516-12-1;	;gmelin	122896;	;formula	C4H4INO2
chebi:6735				Melicopine		InChI=1S/C17H15NO5/c1-18-10-7-5-4-6-9(10)13(19)11-12(18)15-17(23-8-22-15)16(21-3)14(11)20-2/h4-7H,8H2,1-3H3	4,5-Dimethoxy-methyl-1,3-dioxolo(4,5-c)acridin-6(11H)-one	COc1c2OCOc2c2n(C)c3ccccc3c(=O)c2c1OC	313.305	PEWWLIQAXYMMAN-UHFFFAOYSA-N	Melicopine	C17H15NO5				cas	568-01-4;	;kegg	C10724;	;knapsack	C00002187;	;formula	C17H15NO5
chebi:52173				phenoxymethylpenicillin hydrabamine		N,N'-di[abieta-8(14),9(11),12-trien-18-yl]ethane-1,2-diaminium bis{2,2-dimethyl-6beta-(phenoxyacetamido)penam-3alpha-carboxylate}	C74H100N6O10S2	IJXFBPWHGGIUAV-YQUITFMISA-N	penicillin V hydrabamine	1297.75000	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O.[H][N+]([H])(CC[N+]([H])([H])C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C)C[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@]12[H])C(C)C	InChI=1S/C42H64N2.2C16H18N2O5S/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42;2*1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3;2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t37-,38-,39-,40-,41+,42+;2*11-,12+,14-/m011/s1				cas	6591-72-6;	;formula	C74H100N6O10S2
chebi:16298		chebi:21051	chebi:4205	chebi:12997		D-mannitol 1-phosphate		OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O	D-mannitol 1-(dihydrogen phosphate)	262.15170	C6H15O9P	GACTWZZMVMUKNG-KVTDHHQDSA-N	D-Mannitol 1-phosphate	1-O-phosphono-D-mannitol	InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1				kegg	C00644;	;hmdb	HMDB01530;	;formula	C6H15O9P;	;cas	15806-48-1;	;metacyc	MANNITOL-1P;	;pmid	21299839;	;knapsack	C00019638;	;reaxys	1728362
chebi:7767				Olivacine		Cc1nccc2c(C)c3[nH]c4ccccc4c3cc12	Olivacine	246.307	ZIXGXMMUKPLXBB-UHFFFAOYSA-N	C17H14N2	InChI=1S/C17H14N2/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9,19H,1-2H3				cas	484-49-1;	;kegg	C09230;	;knapsack	C00001755;	;formula	C17H14N2
chebi:36045				icosa-6,8,10,14-tetraenoic acid		InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,10-15H,2-5,8-9,16-19H2,1H3,(H,21,22)	[H]C(CCC=C([H])C=C([H])C=C([H])CCCCC(O)=O)=CCCCCC	eicosa-6,8,10,14-tetraenoic acid	icosa-6,8,10,14-tetraenoic acid	C18:4, n-6,10,12,14	icosa-6,8,10,14-tetraenoic acids	eicosa-6,8,10,14-tetraenoic acids	6,8,10,14-icosatetraenoic acids	304.46688	6,8,10,14-eicosatetraenoic acid	C20H32O2	6,8,10,14-eicosatetraenoic acids	6,8,10,14-icosatetraenoic acid	6,8,10,14-18:4	RUDAIQLQFUMSCE-UHFFFAOYSA-N		chebi:36033		formula	C20H32O2
chebi:93796				5-chloro-7-[(4-ethoxyphenyl)-(3-pyridinylamino)methyl]-8-quinolinol		CCOC1=CC=C(C=C1)C(C2=CC(=C3C=CC=NC3=C2O)Cl)NC4=CN=CC=C4	RDJCCPWITAIICC-UHFFFAOYSA-N	InChI=1S/C23H20ClN3O2/c1-2-29-17-9-7-15(8-10-17)21(27-16-5-3-11-25-14-16)19-13-20(24)18-6-4-12-26-22(18)23(19)28/h3-14,21,27-28H,2H2,1H3	C23H20ClN3O2	405.878				lincs	LSM-4317;	;formula	C23H20ClN3O2
chebi:86101				1-hexadecanoyl-2-[(6Z,9Z,12Z,15Z)-octadecatetraenoyl]-sn-glycero-3-phosphocholine		CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	GPCho(16:0/18:4n3)	USCDCOXUROEQQA-ZPWYYLPXSA-N	GPCho(16:0/18:4)	(2R)-3-(hexadecanoyloxy)-2-{[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	754.02850	C42H76NO8P	PC(16:0/18:4)	InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,25,27,40H,6-7,9,11-13,15,17-19,22-24,26,28-39H2,1-5H3/b10-8-,16-14-,21-20-,27-25-/t40-/m1/s1	Phosphatidylcholine(16:0/18:4n3)	PC(16:0/18:4w3)	Phosphatidylcholine(16:0/18:4)	Phosphatidylcholine(16:0/18:4w3)	1-Palmitoyl-2-stearidonoyl-sn-glycero-3-phosphocholine	PC(16:0/18:4n3)	GPCho(16:0/18:4w3)	PC(16:0/18:4(6Z,9Z,12Z,15Z))		chebi:64423		hmdb	HMDB07976;	;formula	C42H76NO8P;	;lipid_maps_instance	LMGP01010603
chebi:92339				4,4,4-trifluoro-1-butanesulfonic acid		InChI=1S/C18H13F6NO4S/c19-17(20,21)8-3-9-30(26,27)29-13-5-1-4-12(10-13)28-16-7-2-6-15(14(16)11-25)18(22,23)24/h1-2,4-7,10H,3,8-9H2	453.357	C1=CC(=CC(=C1)OS(=O)(=O)CCCC(F)(F)F)OC2=CC=CC(=C2C#N)C(F)(F)F	C18H13F6NO4S	LWUSZIVDPJPVBW-UHFFFAOYSA-N		chebi:35618		lincs	LSM-2414;	;formula	C18H13F6NO4S
chebi:110896				1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		604.781	UBYZDEGPUXBRQE-UWWLJTJFSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43	C35H48N4O5	InChI=1S/C35H48N4O5/c1-24-21-39(25(2)23-40)34(41)30-20-28(37(4)5)17-18-32(30)44-26(3)12-9-10-19-43-33(24)22-38(6)35(42)36-31-16-11-14-27-13-7-8-15-29(27)31/h7-8,11,13-18,20,24-26,33,40H,9-10,12,19,21-23H2,1-6H3,(H,36,42)/t24-,25-,26+,33-/m0/s1		chebi:24995		lincs	LSM-22340;	;formula	C35H48N4O5
chebi:103752				1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C30H42N4O7/c1-19-16-34(20(2)17-35)29(36)24-13-22(32-30(37)33-23-9-11-26-27(14-23)40-18-39-26)8-10-25(24)41-21(3)7-5-6-12-38-28(19)15-31-4/h8-11,13-14,19-21,28,31,35H,5-7,12,15-18H2,1-4H3,(H2,32,33,37)/t19-,20-,21-,28+/m0/s1	570.678	C30H42N4O7	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CNC	DZFCVSNNMFSZPA-MLWROCFZSA-N		chebi:24995		lincs	LSM-15096;	;formula	C30H42N4O7
chebi:72919				cardiolipin 76:13(2-)		C85H138O17P2	CL 76:13	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	506.20346		chebi:62237		pmid	18454555	18373617	18703489;	;formula	C85H138O17P2
chebi:109413				5-cyano-6-[[2-(2,3-dimethylanilino)-2-oxoethyl]thio]-4-(2-furanyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide		CC1=C(C(=CC=C1)NC(=O)CSC2=C(C(C(=C(N2)C)C(=O)NC3=CC=CC=C3)C4=CC=CO4)C#N)C	C28H26N4O3S	RJTGZCXDBPSENF-UHFFFAOYSA-N	498.598	InChI=1S/C28H26N4O3S/c1-17-9-7-12-22(18(17)2)32-24(33)16-36-28-21(15-29)26(23-13-8-14-35-23)25(19(3)30-28)27(34)31-20-10-5-4-6-11-20/h4-14,26,30H,16H2,1-3H3,(H,31,34)(H,32,33)		chebi:13248		lincs	LSM-20811;	;formula	C28H26N4O3S
chebi:101297				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzamide		C30H35N3O4	501.618	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C	HAJBOXZNCGYLAF-GGJMMHKRSA-N	InChI=1S/C30H35N3O4/c1-20-17-31-21(2)19-37-27-16-25(14-15-26(27)30(35)33(3)18-28(20)36-4)32-29(34)24-12-10-23(11-13-24)22-8-6-5-7-9-22/h5-16,20-21,28,31H,17-19H2,1-4H3,(H,32,34)/t20-,21+,28+/m1/s1		chebi:24995		lincs	LSM-12663;	;formula	C30H35N3O4
chebi:127091				LSM-38654		HLSMAPUQSFTYPM-QNDJGXFYSA-N	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)11-10-16-8-9-18(28-4)19(30-16)13-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16+,18-,19+/m0/s1	415.484	C[C@H]1C(=O)N(CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	C22H29N3O5		chebi:24995		lincs	LSM-38654;	;formula	C22H29N3O5
chebi:15683		chebi:18643	chebi:10964		(R)-10-hydroxystearate		299.46870	InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1	CCCCCCCC[C@@H](O)CCCCCCCCC([O-])=O	C18H35O3	(10R)-10-hydroxyoctadecanoate	(R)-10-hydroxystearate	PAZZVPKITDJCPV-QGZVFWFLSA-M		chebi:36059		kegg	C03195;	;formula	C18H35O3
chebi:29536				Avermectin B1a monosaccharide		Avermectin B1a monosaccharide	CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)\\C=C\\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C	C41H60O11	InChI=1S/C41H60O11/c1-9-22(2)37-25(5)15-16-40(52-37)20-30-18-29(51-40)14-13-24(4)36(50-33-19-32(46-8)35(43)27(7)48-33)23(3)11-10-12-28-21-47-38-34(42)26(6)17-31(39(44)49-30)41(28,38)45/h10-13,15-17,22-23,25,27,29-38,42-43,45H,9,14,18-21H2,1-8H3/b11-10+,24-13+,28-12+/t22?,23-,25-,27-,29+,30-,31-,32-,33-,34+,35-,36-,37+,38+,40+,41+/m0/s1	ZBVWYDMYMRLKIV-QRPTXGNISA-N	728.910				kegg	C11981;	;formula	C41H60O11
chebi:24661				hydroxy-L-lysine				chebi:24662		formula	
chebi:115557				3-(2-furanyl)-3-(4-methylphenyl)-1-(4-morpholinyl)-1-propanone		AFBWAJQRQKNZTG-UHFFFAOYSA-N	CC1=CC=C(C=C1)C(CC(=O)N2CCOCC2)C3=CC=CO3	299.365	C18H21NO3	InChI=1S/C18H21NO3/c1-14-4-6-15(7-5-14)16(17-3-2-10-22-17)13-18(20)19-8-11-21-12-9-19/h2-7,10,16H,8-9,11-13H2,1H3				lincs	LSM-27014;	;formula	C18H21NO3
chebi:118961				2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[oxo(propylamino)methyl]amino]-2-oxanyl]-N-(2-phenylethyl)acetamide		CCCNC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CC(=O)NCCC2=CC=CC=C2	C20H31N3O4	UMDIUEAUIUREDG-OKZBNKHCSA-N	377.479	InChI=1S/C20H31N3O4/c1-2-11-22-20(26)23-17-9-8-16(27-18(17)14-24)13-19(25)21-12-10-15-6-4-3-5-7-15/h3-7,16-18,24H,2,8-14H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17-,18+/m0/s1				lincs	LSM-30410;	;formula	C20H31N3O4
chebi:72817				1-methyl-2-hydroadenosine		283.28380	1-methyl-2-hydroadenosine	C11H17N5O4	CN1CN=c2n(cnc2=C1N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	InChI=1S/C11H17N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h4-5,7-8,11,17-19H,2-3,12H2,1H3/t5-,7-,8-,11-/m1/s1	QQBGTSSELNKRID-IOSLPCCCSA-N		chebi:25273		reaxys	13245095;	;formula	C11H17N5O4
chebi:5719				himachalol		InChI=1S/C15H26O/c1-11-6-7-12-13(10-11)14(2,3)8-5-9-15(12,4)16/h10,12-13,16H,5-9H2,1-4H3/t12-,13+,15-/m1/s1	C15H26O	Himachalol	BBAMLNIPVMLTSQ-VNHYZAJKSA-N	222.36634	[H][C@@]12CCC(C)=C[C@]1([H])C(C)(C)CCC[C@@]2(C)O	11alpha-himachal-4-en-11-ol				cas	1891-45-8;	;kegg	C09682;	;formula	C15H26O;	;lipid_maps_instance	LMPR0103480003;	;beilstein	1952189	5735569;	;knapsack	C00003145
chebi:66537				swertifrancheside		JAANJQNFIJSRTK-KYRPIRIWSA-N	InChI=1S/C35H28O17/c1-49-11-5-15(39)22-19(6-11)51-33-17(41)7-12(26(42)24(33)29(22)45)21-28(44)25(35-32(48)31(47)27(43)20(9-36)52-35)30(46)23-16(40)8-18(50-34(21)23)10-2-3-13(37)14(38)4-10/h2-8,20,27,31-32,35-39,41-44,46-48H,9H2,1H3/t20-,27-,31+,32-,35+/m1/s1	(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-8-(1,4,8-trihydroxy-6-methoxy-9-oxo-9H-xanthen-2-yl)-4H-chromen-6-yl]-D-glucitol	1,5,8-trihydroxy-3-methoxy-7-(5',7',3'',4''-tetrahydroxy-6'-C-beta-D-glucopyranosyl-4'-oxy-8'-flavyl)xanthone	COc1cc(O)c2c(c1)oc1c(O)cc(c(O)c1c2=O)-c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1	C35H28O17	720.58660		chebi:51149		cas	155740-03-7;	;pmid	7513747	7561895	8615799;	;formula	C35H28O17
chebi:90701				potassium 2-(4-carboxylatophenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide		VYEUQMVIGXFZQU-UHFFFAOYSA-M	[O]N1C(C([N+](=C1C=2C=CC(=CC2)C(=O)[O-])[O-])(C)C)(C)C.[K+]	carboxy-PTIO potassium salt	InChI=1S/C14H17N2O4.K/c1-13(2)14(3,4)16(20)11(15(13)19)9-5-7-10(8-6-9)12(17)18;/h5-8H,1-4H3,(H,17,18);/q;+1/p-1	2-(4-carboxyphenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide potassium salt	potassium carboxylato-PTIO	C14H16KN2O4	315.387	potassium [2-(4-carboxylatophenyl)-4,4,5,5-tetramethyl-3-oxo-4,5-dihydro-1H-3lambda(5)-imidazol-1-yl]oxidanyl				reaxys	8596190	18374524;	;formula	C14H16KN2O4;	;pmid	22029526
chebi:103177				2-[(2S,4aS,12aS)-8-[[(3-methoxyanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-phenylethyl)acetamide		CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC(=CC=C4)OC)CC(=O)NCCC5=CC=CC=C5	572.653	InChI=1S/C32H36N4O6/c1-36-27-13-12-25(19-30(37)33-16-15-21-7-4-3-5-8-21)42-29(27)20-41-28-14-11-23(18-26(28)31(36)38)35-32(39)34-22-9-6-10-24(17-22)40-2/h3-11,14,17-18,25,27,29H,12-13,15-16,19-20H2,1-2H3,(H,33,37)(H2,34,35,39)/t25-,27-,29+/m0/s1	UEIQSFPBDLFQGU-MDZVADFISA-N	C32H36N4O6				lincs	LSM-14522;	;formula	C32H36N4O6
chebi:126119				LSM-37686		UAWGSLKNHZLEPQ-BERHBOFZSA-N	InChI=1S/C28H34N4O4S/c1-21-16-32(22(2)19-33)37(34,35)28-12-11-24(10-9-23-7-5-4-6-8-23)13-26(28)36-27(21)18-31(3)17-25-14-29-20-30-15-25/h4-15,20-22,27,33H,16-19H2,1-3H3/t21-,22-,27-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CN=CN=C4)[C@@H](C)CO	C28H34N4O4S	522.661				lincs	LSM-37686;	;formula	C28H34N4O4S
chebi:123076				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCCC5=CC=CC=C5	YWCZLJIWAJYPHK-QNKJOHNESA-N	InChI=1S/C27H32N2O5/c30-16-24-27-22(14-20(33-24)15-25(31)28-11-10-17-4-2-1-3-5-17)21-13-19(8-9-23(21)34-27)29-26(32)12-18-6-7-18/h1-5,8-9,13,18,20,22,24,27,30H,6-7,10-12,14-16H2,(H,28,31)(H,29,32)/t20-,22+,24-,27-/m0/s1	464.554	C27H32N2O5				lincs	LSM-34519;	;formula	C27H32N2O5
chebi:115658				3-(4-bromophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-2-propen-1-one		CC1=NC2=C(CCCC2)C=C1C(=O)C=CC3=CC=C(C=C3)Br	C19H18BrNO	InChI=1S/C19H18BrNO/c1-13-17(12-15-4-2-3-5-18(15)21-13)19(22)11-8-14-6-9-16(20)10-7-14/h6-12H,2-5H2,1H3	UGBVQJDTOZWKNQ-UHFFFAOYSA-N	356.257				lincs	LSM-27115;	;formula	C19H18BrNO
chebi:128626				N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-[1-oxo-2-(3-pyridinyl)ethyl]-3-phenyl-2-azetidinyl]methyl]-2-methoxy-N-methylacetamide		397.468	InChI=1S/C22H27N3O4/c1-24(21(28)15-29-2)13-18-22(17-8-4-3-5-9-17)19(14-26)25(18)20(27)11-16-7-6-10-23-12-16/h3-10,12,18-19,22,26H,11,13-15H2,1-2H3/t18-,19+,22-/m0/s1	CN(C[C@H]1[C@@H]([C@H](N1C(=O)CC2=CN=CC=C2)CO)C3=CC=CC=C3)C(=O)COC	C22H27N3O4	XFIZHOKMCRTVSA-JQVVWYNYSA-N				lincs	LSM-40180;	;formula	C22H27N3O4
chebi:28643		chebi:19388	chebi:940		2,6-diamino-4-hydroxy-5-(N-methylformamido)pyrimidine		183.16800	[H]C(=O)N(C)c1c(N)nc(N)nc1O	CGWDNAFNQOBSCK-UHFFFAOYSA-N	C6H9N5O2	N-(2,4-diamino-6-hydroxypyrimidin-5-yl)-N-methylformamide	2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine	InChI=1S/C6H9N5O2/c1-11(2-12)3-4(7)9-6(8)10-5(3)13/h2H,1H3,(H5,7,8,9,10,13)		chebi:38339		beilstein	654995;	;kegg	C04744;	;reaxys	654995;	;formula	C6H9N5O2
chebi:120639				1-bromo-3-(5,5-dimethyl-3-phenyl-4H-pyrazolo[4,3-a]carbazol-10-yl)-2-propanol		450.371	CC1(CC2=C(C=NN2C3=CC=CC=C3)C4=C1C5=CC=CC=C5N4CC(CBr)O)C	C24H24BrN3O	IMCIDXDPSMQGLU-UHFFFAOYSA-N	InChI=1S/C24H24BrN3O/c1-24(2)12-21-19(14-26-28(21)16-8-4-3-5-9-16)23-22(24)18-10-6-7-11-20(18)27(23)15-17(29)13-25/h3-11,14,17,29H,12-13,15H2,1-2H3				lincs	LSM-32081;	;formula	C24H24BrN3O
chebi:118606				2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]-2-oxanyl]-N-(pyridin-4-ylmethyl)acetamide		InChI=1S/C21H27N3O6S/c1-29-16-3-2-4-18(11-16)31(27,28)24-19-6-5-17(30-20(19)14-25)12-21(26)23-13-15-7-9-22-10-8-15/h2-4,7-11,17,19-20,24-25H,5-6,12-14H2,1H3,(H,23,26)/t17-,19+,20-/m0/s1	C21H27N3O6S	449.522	COC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3=CC=NC=C3	XDZGUUVZSOVFIF-SXLOBPIMSA-N				lincs	LSM-30055;	;formula	C21H27N3O6S
chebi:17996		chebi:48804	chebi:3616	chebi:13291	chebi:3731	chebi:13970		chloride		Cl(-)	CHLORIDE ION	Chloride ion	Chloride(1-)	Chloride	Cl-	35.45270	Cl	VEXZGXHMUGYJMC-UHFFFAOYSA-M	[Cl-]	Chlorine anion	chloride(1-)	chloride	InChI=1S/ClH/h1H/p-1		chebi:33432	chebi:16042		um-bbd_compid	c0884;	;pdbechem	CL;	;kegg	C00115	C00698;	;formula	Cl;	;gmelin	14910;	;cas	16887-00-6;	;beilstein	3587171
chebi:29561				Cyanidin 3-O-(6-O-para-coumaroyl)glucoside-5-O-glucoside		Cyanidin 3-O-(6-O-p-coumaroyl)glucoside-5-O-glucoside	Shisonin	InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-4-7-20(40)21(41)9-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1	C36H37O18	OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc23)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	757.670	YPXWWSJGANMFFQ-AQAMAIGXSA-O		chebi:71583		kegg	C12096;	;formula	C36H37O18
chebi:111912				N-[(4S,7S,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		XITJMNWLTPOVPR-QQMNAOGKSA-N	495.572	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4	C26H33N5O5	InChI=1S/C26H33N5O5/c1-16-13-31(25(33)18-5-6-18)17(2)15-36-22-8-7-19(29-24(32)21-12-27-9-10-28-21)11-20(22)26(34)30(3)14-23(16)35-4/h7-12,16-18,23H,5-6,13-15H2,1-4H3,(H,29,32)/t16-,17-,23-/m0/s1		chebi:24995		lincs	LSM-23325;	;formula	C26H33N5O5
chebi:71149				N-octacosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		872.34890	C51H101NO9	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	1-O-beta-D-glucosyl-4-hydroxy-15-methyl-N-octacosanoylhexadecasphinganine	InChI=1S/C51H101NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-33-36-39-46(55)52-43(41-60-51-50(59)49(58)48(57)45(40-53)61-51)47(56)44(54)38-35-32-29-27-26-28-31-34-37-42(2)3/h42-45,47-51,53-54,56-59H,4-41H2,1-3H3,(H,52,55)/t43-,44+,45+,47-,48+,49-,50+,51+/m0/s1	AJXVPZVKXIMIJU-AZISCFBCSA-N		chebi:70814		formula	C51H101NO9
chebi:2369				abyssinone VI		Abyssinone VI	PEKZTKWPHQWTIM-KPKJPENVSA-N	InChI=1S/C25H28O4/c1-16(2)5-8-19-13-18(14-20(25(19)29)9-6-17(3)4)7-12-23(27)22-11-10-21(26)15-24(22)28/h5-7,10-15,26,28-29H,8-9H2,1-4H3/b12-7+	(2E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one	392.48742	CC(C)=CCc1cc(\\C=C\\C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O	C25H28O4		chebi:23086		kegg	C08573;	;formula	C25H28O4;	;lipid_maps_instance	LMPK12120038;	;cas	77263-12-8;	;reaxys	6662272;	;knapsack	C00002371
chebi:35912		chebi:18812	chebi:451		methyl (Z)-dec-2-ene-4,6,8-triynoate		172.180	COC(=O)\\C=C/C#CC#CC#CC	(Z)-2-Decene-4,6,8-triynoic acid methylester	LBAVIXQTLKRIGP-KTKRTIGZSA-N	C11H8O2	(Z)-2-decene-4,6,8-triynoic acid, methylester	InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9-		chebi:35914		cas	2739-57-3;	;kegg	C08774;	;knapsack	C00000158;	;formula	C11H8O2
chebi:133150				undecenal		168.276	C11H20O		chebi:61870		formula	C11H20O
chebi:121196				6-methyl-8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione		C6H5N5O2	179.136	CN1C(=O)C2=C(NC1=O)N=NC=N2	ZLLAXLPOOMLVRF-UHFFFAOYSA-N	InChI=1S/C6H5N5O2/c1-11-5(12)3-4(9-6(11)13)10-8-2-7-3/h2H,1H3,(H,9,10,13)				lincs	LSM-32639;	;formula	C6H5N5O2
chebi:65463				ballodiolic acid		338.48160	C20H34O4	(4aR,5S,6R,8aR)-5-[5-hydroxy-3-(hydroxymethyl)pentyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid	[H]C(CO)(CCO)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(=CCC[C@]12[H])C(O)=O	InChI=1S/C20H34O4/c1-14-7-10-20(3)16(18(23)24)5-4-6-17(20)19(14,2)11-8-15(13-22)9-12-21/h5,14-15,17,21-22H,4,6-13H2,1-3H3,(H,23,24)/t14-,15?,17-,19+,20+/m1/s1	BIRYTQFFNQPJBQ-UXWDVIHESA-N		chebi:25384		pmid	15056960	17661429;	;formula	C20H34O4;	;reaxys	9805708
chebi:78883				beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp		Manbeta1->2Manbeta1->2Manbeta	OC[C@H]1O[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man	UQBIAGWOJDEOMN-WSPPOSFLSA-N	InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16-,17+,18+/m1/s1	504.43710	beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranose	C18H32O16	beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-beta-D-mannose		chebi:131448		reaxys	6354576;	;formula	C18H32O16;	;pmid	24601638
chebi:29990		chebi:20919	chebi:12918		D-aspartate(1-)		132.09478	(2R)-2-ammoniobutanedioate	C4H6NO4	CKLJMWTZIZZHCS-UWTATZPHSA-M	[NH3+][C@H](CC([O-])=O)C([O-])=O	hydrogen D-aspartate	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1	(2R)-2-ammoniosuccinate	D-aspartate	D-aspartate(1-)	D-aspartic acid monoanion		chebi:35391		beilstein	8316944;	;reaxys	8316944;	;formula	C4H6NO4
chebi:49146				2-deoxy-2-fluoro-D-mannopyranose		182.14694	ZCXUVYAZINUVJD-CBPJZXOFSA-N	2-deoxy-2-fluoro-D-mannopyranose	InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6?/m1/s1	C6H11FO5	OC[C@H]1OC(O)[C@@H](F)[C@@H](O)[C@@H]1O		chebi:49140		beilstein	4904184;	;formula	C6H11FO5
chebi:108776				1-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea		C32H46N4O5	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	InChI=1S/C32H46N4O5/c1-22-18-36(23(2)21-37)31(38)17-25-16-27(34-32(39)33-26-10-13-28(40-4)14-11-26)12-15-29(25)41-30(22)20-35(3)19-24-8-6-5-7-9-24/h10-16,22-24,30,37H,5-9,17-21H2,1-4H3,(H2,33,34,39)/t22-,23-,30-/m1/s1	QTHBIZIZCLMCFV-IQLGONJTSA-N	566.733				lincs	LSM-20175;	;formula	C32H46N4O5
chebi:29091		chebi:14663	chebi:25571		nocardicin E		O\\N=C(/C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1	InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/b21-15-/t14-,16+/m0/s1	C19H17N3O7	399.35430	NMMOYDKOFASOBV-HKHZIIAMSA-N	(2R)-{(3S)-3-[(2Z)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetamido]-2-oxoazetidin-1-yl}(4-hydroxyphenyl)acetic acid		chebi:25572	chebi:25384		cas	63555-59-9;	;beilstein	3598528;	;kegg	C01739;	;formula	C19H17N3O7
chebi:88731				PC(22:1(13Z)/20:3(5Z,8Z,11Z))		1-Erucoyl-2-meadoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(22:1/20:3)	C([C@@](COC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(22:1n9/20:3n9)	Lecithin	(2-{[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	866.243	InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h20-23,29,31,35,37,48H,6-19,24-28,30,32-34,36,38-47H2,1-5H3/b22-20-,23-21-,31-29-,37-35-/t48-/m1/s1	GPCho(22:1w9/20:3w9)	Phosphatidylcholine(42:4)	GPCho(42:4)	PC aa C42:4	PC(22:1n9/20:3n9)	Phosphatidylcholine(22:1n9/20:3n9)	Phosphatidylcholine(22:1w9/20:3w9)	PC(22:1/20:3)	GPCho(22:1/20:3)	C50H92NO8P	UMAICRBPHIYESB-DNBQMDTNSA-N	PC(42:4)	PC(22:1w9/20:3w9)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08572;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H92NO8P;	;pmid	24023812
chebi:124076				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C31H45N3O7S	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)42(5,38)39/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23-,24+,29-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C	XPIAMQJKSFNCJS-IDCDSMMUSA-N	603.772		chebi:24995		lincs	LSM-35518;	;formula	C31H45N3O7S
chebi:3941				cucurbitacin B		1,2-dihydro-alpha-elaterin	2beta,16alpha,20,25-tetrahydroxy-9-methyl-3,11,22-trioxo-19-nor-9beta,10alpha-lanosta-5,23-dien-25-yl acetate	IXQKXEUSCPEQRD-DKRGWESNSA-N	cucurbitacin B	(2S,4R,23E)-2,16beta,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acetate	558.70280	2beta,16alpha,20,25-tetrahydroxy-9-methyl-19-nor-9beta,10alpha-lanosta-5,23-diene-3,11,22-trione, 25-acetate	[H][C@@]12C[C@H](O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)\\C=C\\C(C)(C)OC(C)=O)[C@@]3(C)CC(=O)[C@@]21C	InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1	C32H46O8				kegg	C08794;	;formula	C32H46O8;	;lipid_maps_instance	LMST01010104;	;cas	6199-67-3;	;reaxys	2068869;	;knapsack	C00003683;	;pmid	20483353	18561312	18442812	21344491	19700240	4384331	5640163	18309509	20153103
chebi:1543				3-hydroxyhexobarbital		C12H16N2O4	5-(cyclohex-1-en-1-yl)-1-hydroxy-3,5-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione	3-Hydroxyhexobarbital	CQIGOIONTHSZEA-UHFFFAOYSA-N	CN1C(=O)N(O)C(=O)C(C)(C1=O)C1=CCCCC1	252.26652	InChI=1S/C12H16N2O4/c1-12(8-6-4-3-5-7-8)9(15)13(2)11(17)14(18)10(12)16/h6,18H,3-5,7H2,1-2H3				kegg	C03068;	;hmdb	HMDB13940;	;pmid	238974;	;formula	C12H16N2O4
chebi:94468				(1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenyl-1-cyclopropanecarboxamide		C15H22N2O	InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m1/s1	246.349	GJJFMKBJSRMPLA-HIFRSBDPSA-N	CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C2=CC=CC=C2		chebi:22160		lincs	LSM-5211;	;formula	C15H22N2O
chebi:58312				6-phosphonato-beta-D-glucosyl-(1->4)-D-glucose(2-)		6'-phosphonatocellobiose dianion	ITPHOIFCAFNCLL-CUHNMECISA-L	6'-phosphonatocellobiose	6'-O-phosphonatocellobiose(2-)	6-phospho-beta-D-glucosyl-(1->4)-D-glucose	4-O-(6-O-phosphonato-beta-D-glucopyranosyl)-D-glucopyranose	InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1	6-phosphonato-beta-D-glucosyl-(1->4)-D-glucose	420.26050	6'-O-phosphonatocellobiose dianion	C12H21O14P	6-phosphonato-beta-D-glucosyl-(1->4)-D-glucose dianion	6'-phosphonatocellobiose(2-)	6-O-phosphonato-beta-D-glucopyranosyl-(1->4)-D-glucopyranose	6'-O-phosphonatocellobiose	OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O				formula	C12H21O14P
chebi:514				1,3,5-trihydroxyxanthone		C13H8O5	1,3,5-trihydroxy-9H-xanthen-9-one	244.19960	Oc1cc(O)c2c(c1)oc1c(O)cccc1c2=O	XESIWQIMUSNPRO-UHFFFAOYSA-N	InChI=1S/C13H8O5/c14-6-4-9(16)11-10(5-6)18-13-7(12(11)17)2-1-3-8(13)15/h1-5,14-16H		chebi:51149		kegg	C10094;	;formula	C13H8O5;	;cas	6732-85-0;	;reaxys	242820;	;knapsack	C00002976;	;pmid	10959592
chebi:99894				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide		CN1C[C@H](COC[C@H]2[C@H]1CC[C@H](O2)CC(=O)NC3CCC3)O	JDRFUATZRDBDCA-BARDWOONSA-N	C16H28N2O4	InChI=1S/C16H28N2O4/c1-18-8-12(19)9-21-10-15-14(18)6-5-13(22-15)7-16(20)17-11-3-2-4-11/h11-15,19H,2-10H2,1H3,(H,17,20)/t12-,13+,14-,15+/m1/s1	312.405				lincs	LSM-11273;	;formula	C16H28N2O4
chebi:131559				3'-L-glutamyl-AMP		3'-O-L-glutamyl-AMP	3'-O-L-glutamyladenosine 5'-monophosphate	3'-O-L-alpha-glutamyladenosine 5'-(dihydrogen phosphate)	3'-O-glutamyl-AMP	InChI=1S/C15H21N6O10P/c16-6(1-2-8(22)23)15(25)31-11-7(3-29-32(26,27)28)30-14(10(11)24)21-5-20-9-12(17)18-4-19-13(9)21/h4-7,10-11,14,24H,1-3,16H2,(H,22,23)(H2,17,18,19)(H2,26,27,28)/t6-,7+,10+,11+,14+/m0/s1	KLZIZLPSMYEEDK-LTOLZBHSSA-N	476.336	3'-glutamyl-AMP	NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CCC(O)=O)[C@H]3O	C15H21N6O10P		chebi:21313	chebi:37096		formula	C15H21N6O10P
chebi:110963				1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C30H41F3N4O5	594.667	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CNC	InChI=1S/C30H41F3N4O5/c1-19-17-37(20(2)18-38)28(39)25-15-24(36-29(40)35-23-10-8-22(9-11-23)30(31,32)33)12-13-26(25)42-21(3)7-5-6-14-41-27(19)16-34-4/h8-13,15,19-21,27,34,38H,5-7,14,16-18H2,1-4H3,(H2,35,36,40)/t19-,20-,21+,27+/m1/s1	JTLOVMZMVDHICP-MEFYPOPPSA-N		chebi:24995		lincs	LSM-22407;	;formula	C30H41F3N4O5
chebi:126811				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		InChI=1S/C30H34Cl2N4O4/c1-19-15-36(20(2)18-37)29(38)14-23-13-24(34-30(39)22-8-10-33-11-9-22)5-7-27(23)40-28(19)17-35(3)16-21-4-6-25(31)26(32)12-21/h4-13,19-20,28,37H,14-18H2,1-3H3,(H,34,39)/t19-,20+,28-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	585.522	SPNWIHHPPMUGLU-NKQBKRSGSA-N	C30H34Cl2N4O4		chebi:25529		lincs	LSM-38374;	;formula	C30H34Cl2N4O4
chebi:28176		chebi:23545	chebi:10514		dTDP-4-dehydro-2,6-dideoxy-beta-L-glucose		C16H24N2O14P2	InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9-,10+,11+,12+,13+/m0/s1	thymidine 5'-[3-(2,6-dideoxy-beta-L-erythro-hexopyranosyl-4-ulose) dihydrogen diphosphate]	AONILRCSLAIOQE-LSUSWQKBSA-N	dTDP-4-oxo-2,6-dideoxy-L-glucose	C[C@@H]1O[C@@H](C[C@@H](O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	530.31436				kegg	C06622;	;formula	C16H24N2O14P2
chebi:104993				1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[4-(1-pyrrolidinylsulfonyl)phenyl]-1,2,4-triazol-3-yl]thio]ethanone		C23H25N5O3S2	InChI=1S/C23H25N5O3S2/c1-26-22(18-8-10-19(11-9-18)33(30,31)27-13-4-5-14-27)24-25-23(26)32-16-21(29)28-15-12-17-6-2-3-7-20(17)28/h2-3,6-11H,4-5,12-16H2,1H3	VMCJBYOKXRANAM-UHFFFAOYSA-N	483.609	CN1C(=NN=C1SCC(=O)N2CCC3=CC=CC=C32)C4=CC=C(C=C4)S(=O)(=O)N5CCCC5				lincs	LSM-16356;	;formula	C23H25N5O3S2
chebi:62134				beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-OMe		C29H50N2O21	methyl beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranoside	CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O	InChI=1S/C29H50N2O21/c1-8(36)30-14-18(40)23(12(6-34)48-26(14)45-3)51-29-22(44)25(17(39)11(5-33)47-29)52-27-15(31-9(2)37)19(41)24(13(7-35)49-27)50-28-21(43)20(42)16(38)10(4-32)46-28/h10-29,32-35,38-44H,4-7H2,1-3H3,(H,30,36)(H,31,37)/t10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20+,21-,22-,23-,24-,25+,26-,27+,28+,29+/m1/s1	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-OMe	Gal-beta1,4-GlcNAc-beta1,3Gal-beta1,4GlcNAc-beta1-O-Me	methyl beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranoside	ZSZNTFKMEGAQIS-SVCFGOAOSA-N	762.70810				pmid	6083447;	;formula	C29H50N2O21;	;reaxys	4287324
chebi:119704				(2R)-2-[(4S,5R)-8-(3-methoxyphenyl)-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		RUWJTSGBQQPZMY-ISCCLHIJSA-N	C28H35N3O5S	525.662	InChI=1S/C28H35N3O5S/c1-20-16-31(21(2)19-32)37(33,34)28-9-8-24(23-6-5-7-25(14-23)35-4)15-26(28)36-27(20)18-30(3)17-22-10-12-29-13-11-22/h5-15,20-21,27,32H,16-19H2,1-4H3/t20-,21+,27-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO		chebi:51683		lincs	LSM-31149;	;formula	C28H35N3O5S
chebi:49423		chebi:49421	chebi:25518		nickel(3+)		[Ni+3]	58.69180	Ni3+	nickel(III) cation	nickel(3+)	NICKEL (III) ION	JDRCAGKFDGHRNQ-UHFFFAOYSA-N	InChI=1S/Ni/q+3	Ni	Ni(3+)	nickel(3+) ion	Nickel, ion (Ni3+)	nickelic ion		chebi:25516		cas	22541-64-6;	;pdbechem	3NI;	;gmelin	61153;	;pmid	20456924;	;formula	Ni	58.69180
chebi:77125				1,2-diarachidonoyl-sn-glycerol		DG(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/0:0)	diarachidonoylglycerol	FVXRWZPVZULNCQ-ZPRYGCIXSA-N	DG(20:4/20:4)	DAG(20:4w6/20:4omega6)	DAG 20:4(omega-6)/20:4(omega-6)/0:0	(2S)-3-hydroxypropane-1,2-diyl (5Z,8Z,11Z,14Z,5'Z,8'Z,11'Z,14'Z)bis-icosa-5,8,11,14-tetraenoate	Diacylglycerol(20:4n6/20:4n6)	DG(20:4w6/20:4omega6)	DG(40:8)	DAG(20:4/20:4)	C43H68O5	664.99700	DG(20:4n6/20:4n6)	Diacylglycerol(20:4/20:4)	DAG(20:4n6/20:4n6)	DAG(40:8)	1,2-di(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycerol	Diacylglycerol(20:4w6/20:4omega6)	1,2-di-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	1,2-di-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycerol	DG(20:4/20:4/0:0)	Diacylglycerol(40:8)	InChI=1S/C43H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,41,44H,3-10,15-16,21-22,27-28,33-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-/m0/s1		chebi:17815		hmdb	HMDB07518;	;reaxys	14837399;	;formula	C43H68O5;	;lipid_maps_instance	LMGL02010207
chebi:118226				2-[(2R,3S,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-pyrimidinylmethyl)acetamide		C1=C[C@@H]([C@@H](O[C@H]1CC(=O)NCC2=NC=NC=C2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	C19H21FN4O5S	InChI=1S/C19H21FN4O5S/c20-13-1-4-16(5-2-13)30(27,28)24-17-6-3-15(29-18(17)11-25)9-19(26)22-10-14-7-8-21-12-23-14/h1-8,12,15,17-18,24-25H,9-11H2,(H,22,26)/t15-,17+,18+/m1/s1	NDIHUDUSPABKLT-NJAFHUGGSA-N	436.459		chebi:35358		lincs	LSM-29675;	;formula	C19H21FN4O5S
chebi:121793				1-(5-nitro-2-thiophenyl)piperidine		C9H12N2O2S	212.270	AHXNCGUEOCEZLI-UHFFFAOYSA-N	InChI=1S/C9H12N2O2S/c12-11(13)9-5-4-8(14-9)10-6-2-1-3-7-10/h4-5H,1-3,6-7H2	C1CCN(CC1)C2=CC=C(S2)[N+](=O)[O-]				lincs	LSM-33236;	;formula	C9H12N2O2S
chebi:81011				CDP-ascarylose		C15H25N3O14P2	JHEDABDMLBOYRG-FQTMVLHBSA-N	InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7+,8+,9+,11+,12+,13+,14+/m0/s1	533.31820	C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@H]1O				kegg	C17327;	;formula	C15H25N3O14P2
chebi:69044				5-Hydroxynoracronycine		InChI=1S/C19H17NO4/c1-19(2)8-7-10-14(24-19)9-13(22)15-17(10)20(3)16-11(18(15)23)5-4-6-12(16)21/h4-9,21-22H,1-3H3	C19H17NO4	JZQDCDLYNFZBIG-UHFFFAOYSA-N	Cn1c2c(O)cccc2c(=O)c2c(O)cc3OC(C)(C)C=Cc3c12	7H-Pyrano[2,3-c]acridin-7-one, 3,12-dihydro-6,11-dihydroxy-3,3,12-trimethyl-	323.34260				pmid	21985060;	;formula	C19H17NO4
chebi:111938				N-[(4S,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide		C28H37FN4O5	JWVSYBUNCRQTID-WYEJZRMESA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	528.617	InChI=1S/C28H37FN4O5/c1-18-14-33(26(34)16-31(3)4)19(2)17-38-24-12-11-22(30-27(35)20-7-9-21(29)10-8-20)13-23(24)28(36)32(5)15-25(18)37-6/h7-13,18-19,25H,14-17H2,1-6H3,(H,30,35)/t18-,19+,25+/m1/s1		chebi:24995		lincs	LSM-23351;	;formula	C28H37FN4O5
chebi:5065				fisetin 8-C-glucoside		C21H20O11	448.37690	GVDZEEZFEKPWPL-GOXGMXGVSA-N	Fisetin 8-C-glucoside	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)ccc2c1oc(-c1ccc(O)c(O)c1)c(O)c2=O	(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-4H-1-benzopyran-8-yl]-D-glucitol	InChI=1S/C21H20O11/c22-6-12-15(27)16(28)18(30)21(31-12)13-10(24)4-2-8-14(26)17(29)19(32-20(8)13)7-1-3-9(23)11(25)5-7/h1-5,12,15-16,18,21-25,27-30H,6H2/t12-,15-,16+,18-,21+/m1/s1		chebi:52267	chebi:27741		kegg	C10042;	;formula	C21H20O11;	;cas	108335-27-9;	;pmid	18939963;	;knapsack	C00001039;	;reaxys	6757039
chebi:27553		chebi:19845	chebi:1340		3'-deoxydihydrostreptomycin 3'alpha,6-bisphosphate		GAODGIPKEKRVEC-MLIDHZNVSA-N	C21H43N7O18P2	727.55062	3'-deoxydihydrostreptomycin 3'alpha,6-bis(dihydrogen phosphate)	CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](COP(O)(O)=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N	InChI=1S/C21H43N7O17P2/c1-5-6(4-40-46(34,35)36)15(43-18-10(26-2)13(32)11(30)7(3-29)42-18)19(41-5)44-16-8(27-20(22)23)12(31)9(28-21(24)25)17(14(16)33)45-47(37,38)39/h5-19,26,29-33H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,34,35,36)(H2,37,38,39)/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-/m0/s1	3'-Deoxydihydrostreptomycin 3'alpha,6-bisphosphate	(1R,2S,3S,4R,5S,6S)-2,4-dicarbamimidamido-3,6-dihydroxy-5-(phosphonooxy)cyclohexyl 3,5-dideoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-[(phosphonooxy)methyl]-alpha-L-arabinofuranoside				kegg	C04709;	;formula	C21H43N7O18P2
chebi:66911				alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol(2-)		alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol	C68H112O21P2	alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-1-O-[({[(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)oxy]phosphinato}oxy)phosphinato]-beta-D-galactopyranose	alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Galp-decaprenyl diphosphate(2-)	alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl decaprenyl diphosphate(2-)	alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-beta-D-Gal-1-diphosphodecaprenol(2-)	alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Galp-1-diphosphodecaprenol(2-)	[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP([O-])(=O)OP([O-])(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C	YICVJJWZSQHMNK-ZPCVBDIESA-L	1327.55180	alpha-D-Man-(1->4)-alpha-L-Rha-(1->3)-beta-D-Gal-decaprenyl diphosphate(2-)	InChI=1S/C68H114O21P2/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-82-90(78,79)89-91(80,81)88-68-63(77)65(58(72)56(43-70)85-68)87-66-62(76)60(74)64(54(12)83-66)86-67-61(75)59(73)57(71)55(42-69)84-67/h22,24,26,28,30,32,34,36,38,40,54-77H,13-21,23,25,27,29,31,33,35,37,39,41-43H2,1-12H3,(H,78,79)(H,80,81)/p-2/t54-,55+,56+,57+,58-,59-,60-,61-,62+,63+,64-,65-,66-,67+,68-/m0/s1	alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-beta-D-galactopyranosyl decaprenyl diphosphate(2-)	alpha-D-mannopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-beta-D-galactopyranosyl-1-diphosphodecaprenol(2-)				formula	C68H112O21P2
chebi:115820				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		391.505	C21H33N3O4	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@H]([C@@H](CN(C2=O)C)OC)C)C	InChI=1S/C21H33N3O4/c1-6-7-20(25)23-16-8-9-18-17(10-16)21(26)24(4)12-19(27-5)14(2)11-22-15(3)13-28-18/h8-10,14-15,19,22H,6-7,11-13H2,1-5H3,(H,23,25)/t14-,15+,19-/m1/s1	NNLGSVIPEFKMPH-ZRGWGRIASA-N		chebi:24995		lincs	LSM-27277;	;formula	C21H33N3O4
chebi:80986				4-Methylthiobutyl-desulfoglucosinolate		C12H23NO6S2	CSCCCC\\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\\O	341.44400	WILLOUKDISBKTQ-AHMUMSBHSA-N	InChI=1S/C12H23NO6S2/c1-20-5-3-2-4-8(13-18)21-12-11(17)10(16)9(15)7(6-14)19-12/h7,9-12,14-18H,2-6H2,1H3/b13-8-/t7-,9-,10+,11-,12+/m1/s1				kegg	C17248;	;formula	C12H23NO6S2
chebi:60610				4-(trimethylammonium)benzenediazonium		(4-diazoniophenyl)(trimethyl)ammonium	4-(trimethylammonium)benzenediazonium ion	(4-diazoniophenyl)(trimethyl)aminium	163.21960	SVZIAFPYRMWMCG-UHFFFAOYSA-N	TMA	C9H13N3	InChI=1S/C9H13N3/c1-12(2,3)9-6-4-8(11-10)5-7-9/h4-7H,1-3H3/q+2	C[N+](C)(C)c1ccc(cc1)[N+]#N	4-(trimethylammonium)benzenediazonium dication	azophenyltrimethylammonium		chebi:35267		pmid	7868912;	;formula	C9H13N3;	;reaxys	1842061
chebi:74355				3-oxomelissoyl-CoA		ZNUFFDLELVUGGI-XFQHPCEUSA-N	3-ketotriacontanoyl-coenzyme A	InChI=1S/C51H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h37-38,40,44-46,50,62-63H,4-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/t40-,44-,45-,46+,50-/m1/s1	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-oxomelissoyl-coenzyme A	C51H92N7O18P3S	1216.29900	3-oxotriacontanoyl-CoA	3-ketotriacontanoyl-CoA	3-ketomelissoyl-coenzyme A	3-ketomelissoyl-CoA	3-oxotriacontanoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxotriacontanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}		chebi:15489	chebi:61910		formula	C51H92N7O18P3S
chebi:28380		chebi:20134	chebi:645	chebi:19064		1-methylimidazol-4-ylacetic acid		3-methylimidazole acetic acid	1-Methylimidazole-4-acetate	1-methylimidazole-4-acetate	methylimidazoleacetate	methylimidazole acetic acid	C6H8N2O2	Methylimidazole acetate	methylimidazole acetate	Methylimidazole acetic acid	Methylimidazoleacetate		chebi:38307		kegg	C05828	C05129;	;formula	C6H8N2O2
chebi:68762				cytoglobosin D		InChI=1S/C32H38N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-15,17-18,21,23,26-27,29-30,33,35,37H,8,16H2,1-4H3,(H,34,38)/b9-7+,13-12-,20-14+/t18-,21+,23-,26-,27-,29-,30+,32+/m0/s1	C32H38N2O4	(3S,3aR,4S,6aS,7E,10S,11E,13R,14S,15Z,17aS)-13,14-dihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3,3a,4,6a,9,10,13,14-octahydro-1H-cyclotrideca[d]isoindole-1,17(2H)-dione	C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1C)\\C=C\\C[C@H](C)\\C=C(C)\\[C@@H](O)[C@@H](O)\\C=C/C2=O	PSEVHIVYAHBJDR-HSDLWHSNSA-N	514.65510				chemspider	24679942;	;reaxys	20548373;	;formula	C32H38N2O4;	;pmid	20225834
chebi:60085				phosphoethanolamine-Kdo2-lipid A(6-)		[H][C@@]1(O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@@H](CO)OP([O-])(=O)OCC[NH3+])C([O-])=O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1OP([O-])([O-])=O)C([O-])=O)[C@H](O)CO	GSHAAWZSAOJXLM-RQBQWGHISA-H	7-O-[2-aminoethoxy(hydroxy)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid A	C112H202N3O42P3	phosphoethanolamine-Kdo2-lipid A hexaanion	2355.71850	InChI=1S/C112H208N3O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(125)147-84(66-60-54-48-42-35-29-23-17-11-5)74-96(127)151-106-98(115-92(123)73-83(65-59-53-47-41-34-28-22-16-10-4)146-93(124)67-61-55-49-43-36-30-24-18-12-6)107(143-79-89-101(130)105(150-95(126)72-82(119)64-58-52-46-40-33-27-21-15-9-3)97(108(148-89)157-159(138,139)140)114-91(122)71-81(118)63-57-51-45-39-32-26-20-14-8-2)149-90(104(106)156-158(135,136)137)80-144-111(109(131)132)76-87(100(129)102(153-111)86(121)77-116)152-112(110(133)134)75-85(120)99(128)103(154-112)88(78-117)155-160(141,142)145-70-69-113/h81-90,97-108,116-121,128-130H,7-80,113H2,1-6H3,(H,114,122)(H,115,123)(H,131,132)(H,133,134)(H,141,142)(H2,135,136,137)(H2,138,139,140)/p-6/t81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,111-,112-/m1/s1		chebi:60086		formula	C112H202N3O42P3
chebi:50639				1,4-dinitronaphthalene		GQBQDMFMXMUHAA-UHFFFAOYSA-N	[O-][N+](=O)c1ccc([N+]([O-])=O)c2ccccc12	218.16572	C10H6N2O4	1,4-dinitronaphthalene	InChI=1S/C10H6N2O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H		chebi:50636		beilstein	2123019;	;cas	6921-26-2;	;formula	C10H6N2O4
chebi:112349				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(2,5-dimethylphenyl)sulfonyl-1-piperazinyl]acetamide		445.534	InChI=1S/C22H27N3O5S/c1-16-3-4-17(2)21(13-16)31(27,28)25-9-7-24(8-10-25)15-22(26)23-18-5-6-19-20(14-18)30-12-11-29-19/h3-6,13-14H,7-12,15H2,1-2H3,(H,23,26)	CC1=CC(=C(C=C1)C)S(=O)(=O)N2CCN(CC2)CC(=O)NC3=CC4=C(C=C3)OCCO4	LKZBZSWEFWYORE-UHFFFAOYSA-N	C22H27N3O5S		chebi:22475		lincs	LSM-23761;	;formula	C22H27N3O5S
chebi:94118				3-chloro-N-[3-[(2-furanylmethylamino)-oxomethyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzothiophene-2-carboxamide		ZKBGBRCJYUFGOO-UHFFFAOYSA-N	C1CC2=C(C1)SC(=C2C(=O)NCC3=CC=CO3)NC(=O)C4=C(C5=CC=CC=C5S4)Cl	InChI=1S/C22H17ClN2O3S2/c23-18-14-6-1-2-8-16(14)29-19(18)21(27)25-22-17(13-7-3-9-15(13)30-22)20(26)24-11-12-5-4-10-28-12/h1-2,4-6,8,10H,3,7,9,11H2,(H,24,26)(H,25,27)	C22H17ClN2O3S2	456.968				lincs	LSM-4726;	;formula	C22H17ClN2O3S2
chebi:15654		chebi:18618	chebi:263	chebi:10940		(9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic acid		(9Z)-11-[(3S)-3-pentyloxiran-2-ylidene]undec-9-enoic acid	294.42900	(9Z, 13S)-12,13-epoxyoctadeca-9,11-dienoic acid	ZFVKKBAQVWQQHP-ALADIWIOSA-N	CCCCC[C@@H]1O\\C1=C/C=C\\CCCCCCCC(O)=O	InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/b11-8-,17-14-/t16-/m0/s1	(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoate	C18H30O3	13(S)-EOD	(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid		chebi:19135		kegg	C04594;	;formula	C18H30O3;	;lipid_maps_instance	LMFA01070015	LMFA02000023
chebi:78452				alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(3-)		alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alphaN-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(3-)	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	C78H127N5O47R		chebi:88058	chebi:79346		formula	C78H127N5O47R
chebi:100333				N-[(2R,3R)-4-[(4-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		527.032	KWUJCNXGEDOTIS-DGGJZMOXSA-N	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC	C24H31ClN2O7S	InChI=1S/C24H31ClN2O7S/c1-16(12-27(17(2)14-28)35(30,31)20-8-6-19(25)7-9-20)23(32-4)13-26(3)24(29)18-5-10-21-22(11-18)34-15-33-21/h5-11,16-17,23,28H,12-15H2,1-4H3/t16-,17+,23+/m1/s1		chebi:35358		lincs	LSM-11708;	;formula	C24H31ClN2O7S
chebi:116080				3-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]-3-[[2-(1-naphthalenyl)-1-oxoethyl]amino]propanamide		InChI=1S/C29H27FN4O4/c30-24-11-4-2-7-20(24)14-15-32-25-13-12-22(16-27(25)34(37)38)26(18-28(31)35)33-29(36)17-21-9-5-8-19-6-1-3-10-23(19)21/h1-13,16,26,32H,14-15,17-18H2,(H2,31,35)(H,33,36)	HMNVBBZRQSHGFH-UHFFFAOYSA-N	C29H27FN4O4	C1=CC=C2C(=C1)C=CC=C2CC(=O)NC(CC(=O)N)C3=CC(=C(C=C3)NCCC4=CC=CC=C4F)[N+](=O)[O-]	514.549				lincs	LSM-27536;	;formula	C29H27FN4O4
chebi:102967				2-[(1S,3S,4aS,9aR)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		InChI=1S/C23H28N2O7S/c1-30-10-9-24-22(27)13-16-12-19-18-11-15(25-33(28,29)17-5-3-2-4-6-17)7-8-20(18)32-23(19)21(14-26)31-16/h2-8,11,16,19,21,23,25-26H,9-10,12-14H2,1H3,(H,24,27)/t16-,19-,21-,23+/m0/s1	GQLDDSCVBIFPRR-RAQQXGOJSA-N	C23H28N2O7S	476.545	COCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4		chebi:35358		lincs	LSM-14313;	;formula	C23H28N2O7S
chebi:99368				1-(3,5-dimethyl-4-isoxazolyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		RYHWAKGNXXOPFN-MNVSYLFESA-N	InChI=1S/C23H33N5O5/c1-13-10-24-14(2)12-32-19-9-17(25-23(30)26-21-15(3)27-33-16(21)4)7-8-18(19)22(29)28(5)11-20(13)31-6/h7-9,13-14,20,24H,10-12H2,1-6H3,(H2,25,26,30)/t13-,14+,20-/m0/s1	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C	459.540	C23H33N5O5		chebi:24995		lincs	LSM-10747;	;formula	C23H33N5O5
chebi:45716				vorinostat		SAHA	octanedioic acid hydroxyamide phenylamide	suberoylanilide hydroxamic acid	vorinostat	InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	vorinostatum	C14H20N2O3	264.32020	WAEXFXRVDQXREF-UHFFFAOYSA-N	N-hydroxy-N'-phenyloctanediamide	SHH	Zolinza	ONC(=O)CCCCCCC(=O)Nc1ccccc1	Suberanilohydroxamic acid		chebi:24650	chebi:35779		wikipedia	Vorinostat;	;cas	149647-78-9;	;pdbechem	SHH;	;kegg	D06320;	;hmdb	HMDB15568;	;formula	C14H20N2O3;	;drugbank	DB02546;	;lincs	LSM-3828;	;patent	WO2008106524	NZ592686	KR20110045493	US2011039937	CN102641261;	;reaxys	7213017;	;pmid	23348693	23708756	23820962	21657958	23320102	23864881	22887890	23758082
chebi:68652				N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-)		2,4-diacetamido-3-O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-2,4,6-trideoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose	1356.68400	N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate	alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-)	alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate	InChI=1S/C73H121N3O16P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-87-93(83,84)92-94(85,86)91-73-68(76-64(16)80)71(66(61(13)88-73)74-62(14)78)90-72-67(75-63(15)79)70(82)69(81)65(49-77)89-72/h27,29,31,33,35,37,39,41,43,45,47,61,65-73,77,81-82H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,74,78)(H,75,79)(H,76,80)(H,83,84)(H,85,86)/p-2/b51-29+,52-31+,53-33+,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66-,67-,68-,69+,70-,71+,72-,73-/m1/s1	C73H119N3O16P2	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O	XKBQJSBUHZIVDD-SKYXNNIUSA-L				pmid	16618123	18034500	16186480;	;formula	C73H119N3O16P2
chebi:116746				2-[[[3-(2,5-dioxo-1-pyrrolidinyl)phenyl]-oxomethyl]amino]-4-(4-phenylphenyl)-3-thiophenecarboxylic acid ethyl ester		524.589	OZOZNSALZZUQSJ-UHFFFAOYSA-N	InChI=1S/C30H24N2O5S/c1-2-37-30(36)27-24(21-13-11-20(12-14-21)19-7-4-3-5-8-19)18-38-29(27)31-28(35)22-9-6-10-23(17-22)32-25(33)15-16-26(32)34/h3-14,17-18H,2,15-16H2,1H3,(H,31,35)	C30H24N2O5S	CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)C3=CC=CC=C3)NC(=O)C4=CC(=CC=C4)N5C(=O)CCC5=O		chebi:48470		lincs	LSM-28198;	;formula	C30H24N2O5S
chebi:89845				DG(22:1(13Z)/14:1(9Z)/0:0)		Diacylglycerol	Diglyceride	DAG(22:1w9/14:1w5)	620.987	PGIXLWJGGIVRAK-PAHRDQFESA-N	C39H72O5	Diacylglycerol(36:2)	DG(36:2)	Diacylglycerol(22:1n9/14:1n5)	Diacylglycerol(22:1w9/14:1w5)	DG(22:1/14:1)	Diacylglycerol(22:1/14:1)	DAG(36:2)	DG(22:1n9/14:1n5)	DAG(22:1n9/14:1n5)	InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h10,12,16-17,37,40H,3-9,11,13-15,18-36H2,1-2H3/b12-10-,17-16-/t37-/m0/s1	DAG(22:1/14:1)	DG(22:1w9/14:1w5)	1-Erucoyl-2-myristoleoyl-sn-glycerol	C([C@@](COC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])O	(2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl (13Z)-docos-13-enoate		chebi:18035		hmdb	HMDB07618;	;pmid	20671299;	;formula	C39H72O5
chebi:88050				deoxycylindrospermopsin		C15H21N5O6S	(2aS,3R,4S,5aS,7R)-7-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl]-3-methyl-2a,3,4,5,5a,6,7,8-octahydro-2H-1,8,8b-triazaacenaphthylen-4-yl hydrogen sulfate	7-deoxycylindrospermopsin	[C@@]12(C[C@@H]([C@@H]([C@@]3(N1C(N[C@](C2)(CC4=CC(NC(N4)=O)=O)[H])=NC3)[H])C)OS(O)(=O)=O)[H]	InChI=1S/C15H21N5O6S/c1-7-11-6-16-14-17-8(2-9-4-13(21)19-15(22)18-9)3-10(20(11)14)5-12(7)26-27(23,24)25/h4,7-8,10-12H,2-3,5-6H2,1H3,(H,16,17)(H,23,24,25)(H2,18,19,21,22)/t7-,8+,10+,11-,12+/m1/s1	UQRKOHUZCZBNCN-GATYQTQLSA-N	399.424		chebi:25704		wikipedia	Cylindrospermopsin;	;pmid	14969289	11594025	15900531	17763086	22287011	11223086;	;formula	C15H21N5O6S
chebi:79263				bhos#26		InChI=1S/C21H40O7/c1-16-18(23)15-19(24)21(28-16)27-13-11-9-7-5-3-2-4-6-8-10-12-17(22)14-20(25)26/h16-19,21-24H,2-15H2,1H3,(H,25,26)/t16-,17+,18+,19+,21+/m0/s1	CQOIGQHIJMHXGX-HMPZBHLVSA-N	C21H40O7	(3R)-15-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxypentadecanoic acid	3R-hydroxy-15-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-pentadecanoic acid	404.53810	C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O		chebi:61355	chebi:25384		cas	1355681-23-0;	;smid	bhos%2326%0D;	;pmid	22239548;	;formula	C21H40O7;	;reaxys	22233465
chebi:100076				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		InChI=1S/C29H32N2O7S/c1-36-21-8-5-9-23(15-21)39(34,35)31-20-10-11-26-24(14-20)25-16-22(37-27(18-32)29(25)38-26)17-28(33)30-13-12-19-6-3-2-4-7-19/h2-11,14-15,22,25,27,29,31-32H,12-13,16-18H2,1H3,(H,30,33)/t22-,25-,27+,29+/m0/s1	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCCC5=CC=CC=C5	552.641	AJAMEWYBAUQISK-RMBZFECLSA-N	C29H32N2O7S		chebi:35358		lincs	LSM-11455;	;formula	C29H32N2O7S
chebi:76362				5'-AGIm(1)IUp-3'		Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](CO)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2cnc3c(O)ncnc23)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2ccc(=O)[nH]c2=O)[C@H]1O	AGIm(1)IUp	A-G-I-m(1)I-Up	1673.00050	C50H61N20O36P5	InChI=1S/C50H61N20O36P5/c1-65-11-61-39-25(43(65)80)60-15-69(39)47-29(76)34(105-109(87,88)93-5-17-32(102-107(82,83)84)27(74)44(98-17)66-3-2-21(72)62-50(66)81)19(100-47)7-96-110(89,90)104-33-18(99-46(28(33)75)68-13-58-23-38(68)55-10-56-41(23)78)6-95-111(91,92)106-35-20(101-48(30(35)77)70-14-59-24-40(70)63-49(52)64-42(24)79)8-94-108(85,86)103-31-16(4-71)97-45(26(31)73)67-12-57-22-36(51)53-9-54-37(22)67/h2-3,9-20,26-35,44-48,71,73-77H,4-8H2,1H3,(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H2,51,53,54)(H,55,56,78)(H,62,72,81)(H2,82,83,84)(H3,52,63,64,79)/t16-,17-,18-,19-,20-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,44-,45-,46-,47-,48-/m1/s1	KMOFFQBPYPKQSB-ZJNRNVOKSA-N	ApGpIpm(1)IpUp				pmid	10411130;	;formula	C50H61N20O36P5
chebi:125743				1-[(8S,9S,10R)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone		C29H33N3O3	GNCMCFQFNIRUHR-XQFUHLNNSA-N	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)CC5=CC=NC=C5	471.592	InChI=1S/C29H33N3O3/c1-35-25-10-8-23(9-11-25)22-4-6-24(7-5-22)29-26-19-31(16-2-3-17-32(26)27(29)20-33)28(34)18-21-12-14-30-15-13-21/h4-15,26-27,29,33H,2-3,16-20H2,1H3/t26-,27+,29+/m1/s1				lincs	LSM-37312;	;formula	C29H33N3O3
chebi:15377		chebi:42043	chebi:10743	chebi:27313	chebi:13352	chebi:44701	chebi:44819	chebi:43228	chebi:42857	chebi:44292	chebi:5585		water		[OH2]	oxidane	eau	BOUND WATER	H2O	WATER	InChI=1S/H2O/h1H2	aqua	agua	18.01530	dihydrogen oxide	water	XLYOFNOQVPJJNP-UHFFFAOYSA-N	Wasser	acqua	[H]O[H]	hydrogen hydroxide	Water	HOH	dihydridooxygen				wikipedia	Water;	;molbase	1;	;pdbechem	MTO	HOH;	;kegg	D00001	C00001;	;hmdb	HMDB02111;	;formula	H2O;	;gmelin	117;	;cas	7732-18-5;	;beilstein	3587155;	;reaxys	3587155;	;metacyc	WATER
chebi:17032		chebi:19530	chebi:1059	chebi:11550		2-dehydro-3-deoxy-D-gluconic acid		2-dehydro-3-deoxy-D-gluconate	3-deoxy-D-erythro-2-hexulosonic acid	2-Dehydro-3-deoxy-D-gluconate	C6H10O6	WPAMZTWLKIDIOP-WVZVXSGGSA-N	InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5+/m0/s1	OC[C@@H](O)[C@@H](O)CC(=O)C(O)=O	178.14000	2-Keto-3-deoxy-D-gluconate	3-deoxy-D-erythro-hex-2-ulosonic acid	3-Deoxy-2-oxo-D-gluconate		chebi:33752	chebi:24963		cas	17510-99-5;	;pdbechem	KDG;	;kegg	C00204;	;reaxys	1724592;	;formula	C6H10O6
chebi:95881				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	YAZCQYURBLEIHO-IWHLBADBSA-N	InChI=1S/C29H39N5O3/c1-22-17-33(23(2)20-35)29(36)10-7-15-34-27(16-30-31-34)21-37-28(22)19-32(3)18-24-11-13-26(14-12-24)25-8-5-4-6-9-25/h4-6,8-9,11-14,16,22-23,28,35H,7,10,15,17-21H2,1-3H3/t22-,23+,28+/m1/s1	505.653	C29H39N5O3		chebi:24995		lincs	LSM-7260;	;formula	C29H39N5O3
chebi:92931				6-[4-(3-chlorophenyl)-1-piperazinyl]-3-cyclohexyl-1H-pyrimidine-2,4-dione		388.892	C1CCC(CC1)N2C(=O)C=C(NC2=O)N3CCN(CC3)C4=CC(=CC=C4)Cl	C20H25ClN4O2	InChI=1S/C20H25ClN4O2/c21-15-5-4-8-17(13-15)23-9-11-24(12-10-23)18-14-19(26)25(20(27)22-18)16-6-2-1-3-7-16/h4-5,8,13-14,16H,1-3,6-7,9-12H2,(H,22,27)	CHMQQIFPOIZPIJ-UHFFFAOYSA-N				lincs	LSM-3180;	;formula	C20H25ClN4O2
chebi:89575				3,5-Diiodothyronine		(3,5-diiodo-4-(-p-hydroxyphenoxy)phenyl)-Alanine	3,5-Diiodo-L-thyronine	DL-3,5-Diiodothyronine	3',5'-Diiodothyronine	C15H13I2NO4	Diiodo-L-thyronine	ZHSOTLOTTDYIIK-UHFFFAOYSA-N	2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid	L-3,5-Diiodothyronine	525.078	3,5-Diiodo-DL-thyronine	InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)	IC1=CC(CC(N)C(O)=O)=CC(I)=C1OC2=CC=C(O)C=C2	DL-Diiodothyronine	D-O-(4-Hydroxyphenyl)-3,5-diiodo-Tyrosine	4-(4-Hydroxyphenoxy)-3,5-diiodophenylalanine	O-(4-Hydroxyphenyl)-3,5-diiodo-Tyrosine	3,5-Diiodo-D-thyronine	Diiodothyronine	L-O-(4-Hydroxyphenyl)-3,5-diiodo-Tyrosine	3,5-Diiodo-dl-thryronine	3,5-T2				wikipedia	Diiodothyronine;	;cas	534-51-0;	;hmdb	HMDB00582;	;pmid	7113605	7234287	6401746	6641638	9231774	9141546	10778070	11205239	6376077	3988241	15807655	6689682;	;formula	C15H13I2NO4
chebi:103922				LSM-15275		C13H17N3O2	247.293	C1CN2CCC1C3(C2C(NO3)C4=CC=CC=N4)O	InChI=1S/C13H17N3O2/c17-13-9-4-7-16(8-5-9)12(13)11(15-18-13)10-3-1-2-6-14-10/h1-3,6,9,11-12,15,17H,4-5,7-8H2	KLTSQZBRJBGNKN-UHFFFAOYSA-N				lincs	LSM-15275;	;formula	C13H17N3O2
chebi:98560				2,2,2-trifluoro-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C23H31F3N4O5S2	564.644	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)CC3=NC=CS3	CQZVRHUHRGDROH-GQIGUUNPSA-N	InChI=1S/C23H31F3N4O5S2/c1-15-10-30(12-21-27-7-8-36-21)16(2)13-35-19-6-5-17(28-37(32,33)14-23(24,25)26)9-18(19)22(31)29(3)11-20(15)34-4/h5-9,15-16,20,28H,10-14H2,1-4H3/t15-,16+,20-/m1/s1		chebi:24995		lincs	LSM-9939;	;formula	C23H31F3N4O5S2
chebi:77331				monounsaturated fatty acyl-CoA(4-)		C22H31N7O17P3SR	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O		chebi:77632		formula	C22H31N7O17P3SR
chebi:109821				acetic acid [2-[acetyl-(4-methylphenyl)sulfonylamino]phenyl] ester		347.387	InChI=1S/C17H17NO5S/c1-12-8-10-15(11-9-12)24(21,22)18(13(2)19)16-6-4-5-7-17(16)23-14(3)20/h4-11H,1-3H3	C17H17NO5S	HYRHGRFQWVPUFG-UHFFFAOYSA-N	CC1=CC=C(C=C1)S(=O)(=O)N(C2=CC=CC=C2OC(=O)C)C(=O)C		chebi:35358		lincs	LSM-21249;	;formula	C17H17NO5S
chebi:65794				dilopholide		[H][C@@]12C\\C(C)=C\\CC\\C(=C\\OC(C)=O)[C@@]([H])(C(=O)O1)[C@@]2([H])[C@@H](C)CCC=C(C)C	DFKHRBLZEJCJLU-ZBXWVNBDSA-N	C22H32O4	360.48710	(Z)-{(1S*,5E,8S*,11R*)-6-methyl-11-[(2S*)-6-methylhept-5-en-2-yl]-10-oxo-9-oxabicyclo[6.2.1]undec-5-en-2-ylidene}methyl acetate	InChI=1S/C22H32O4/c1-14(2)8-6-10-16(4)20-19-12-15(3)9-7-11-18(13-25-17(5)23)21(20)22(24)26-19/h8-9,13,16,19-21H,6-7,10-12H2,1-5H3/b15-9+,18-13-/t16-,19-,20-,21+/m0/s1		chebi:37581	chebi:47622		pmid	8277314;	;formula	C22H32O4;	;reaxys	15775451
chebi:107831				2-chloro-N-(2,3-dihydro-1H-inden-5-yl)-5-[(4-phenyl-1-piperazinyl)sulfonyl]benzamide		MHIZILWBZBKEHC-UHFFFAOYSA-N	C1CC2=C(C1)C=C(C=C2)NC(=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C5=CC=CC=C5)Cl	InChI=1S/C26H26ClN3O3S/c27-25-12-11-23(18-24(25)26(31)28-21-10-9-19-5-4-6-20(19)17-21)34(32,33)30-15-13-29(14-16-30)22-7-2-1-3-8-22/h1-3,7-12,17-18H,4-6,13-16H2,(H,28,31)	496.023	C26H26ClN3O3S				lincs	LSM-19208;	;formula	C26H26ClN3O3S
chebi:116113				N-(1-naphthalenyl)-4-(phenylmethyl)-1-piperazinecarboxamide		RFMHQGJRWXPKJH-UHFFFAOYSA-N	InChI=1S/C22H23N3O/c26-22(23-21-12-6-10-19-9-4-5-11-20(19)21)25-15-13-24(14-16-25)17-18-7-2-1-3-8-18/h1-12H,13-17H2,(H,23,26)	345.438	C22H23N3O	C1CN(CCN1CC2=CC=CC=C2)C(=O)NC3=CC=CC4=CC=CC=C43				lincs	LSM-27569;	;formula	C22H23N3O
chebi:29800				mu-oxidobis(oxidonitrogen)		SEOYNUHKXVGWFU-UHFFFAOYSA-N	O=NON=O	O=N-O-N=O	N2O3	InChI=1S/N2O3/c3-1-5-2-4	ONONO	dinitrosooxidane	76.01168	mu-oxidobis(oxidonitrogen)				cas	122413-35-8;	;formula	N2O3
chebi:104696				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		561.735	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CNC	C29H43N3O6S	SKZBTEBCBLPBIZ-KRHPZPPWSA-N	InChI=1S/C29H43N3O6S/c1-20-9-12-25(13-10-20)39(35,36)31-24-11-14-27-26(16-24)29(34)32(22(3)19-33)18-21(2)28(17-30-5)37-15-7-6-8-23(4)38-27/h9-14,16,21-23,28,30-31,33H,6-8,15,17-19H2,1-5H3/t21-,22+,23-,28+/m1/s1		chebi:24995		lincs	LSM-16059;	;formula	C29H43N3O6S
chebi:116329				2-(3,5-dimethyl-4-nitro-1-pyrazolyl)-N-[(2-methyl-4-quinolinyl)methyl]acetamide		InChI=1S/C18H19N5O3/c1-11-8-14(15-6-4-5-7-16(15)20-11)9-19-17(24)10-22-13(3)18(23(25)26)12(2)21-22/h4-8H,9-10H2,1-3H3,(H,19,24)	CNDCJFZFIJPIIM-UHFFFAOYSA-N	C18H19N5O3	353.376	CC1=NC2=CC=CC=C2C(=C1)CNC(=O)CN3C(=C(C(=N3)C)[N+](=O)[O-])C				lincs	LSM-27783;	;formula	C18H19N5O3
chebi:110364				N-[(1R,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C24H26N2O7/c1-26(2)22(28)10-15-9-17-16-8-14(4-6-18(16)33-23(17)21(11-27)32-15)25-24(29)13-3-5-19-20(7-13)31-12-30-19/h3-8,15,17,21,23,27H,9-12H2,1-2H3,(H,25,29)/t15-,17+,21+,23-/m0/s1	C24H26N2O7	CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5	OYAAAFLFGWLAPV-SITNMCOISA-N	454.473				lincs	LSM-21813;	;formula	C24H26N2O7
chebi:19641				2-hydroxyisobutyrate		2-hydroxyisobutanoate	alpha-hydroxyisobutyrate	alpha-hydroxy-alpha-methylpropanoate	CC(C)(O)C([O-])=O	InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1	2-hydroxy-2-methylpropanoate	BWLBGMIXKSTLSX-UHFFFAOYSA-M	alpha-hydroxy-alpha-methylpropionate	C4H7O3	103.09660	alpha-hydroxyisobutanoate		chebi:76176		reaxys	3903948;	;formula	C4H7O3
chebi:103709				N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C	531.728	VTJNXDUZLOWMHH-KYALDGGBSA-N	InChI=1S/C30H49N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23-,28-/m0/s1	C30H49N3O5		chebi:24995		lincs	LSM-15053;	;formula	C30H49N3O5
chebi:34368				stilbene-4,4'-diol		4,4'-ethene-1,2-diyldiphenol	4,4'-Dihydroxystilbene	4,4'-(1,2-ethenediyl)bisphenol	stilbene-4,4'-diol	InChI=1S/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H	4,4'-(ethene-1,2-diyl)diphenol	C14H12O2	XLAIWHIOIFKLEO-UHFFFAOYSA-N	[H]C(=C([H])c1ccc(O)cc1)c1ccc(O)cc1	p,p'-dihydroxystilbene	212.24388				cas	659-22-3;	;beilstein	2329460;	;kegg	C14233;	;gmelin	1652560;	;formula	C14H12O2
chebi:37270				3-oxotetradecanoic acid		XLKOZYOVXNPWGT-UHFFFAOYSA-N	3-oxomyristic acid	CCCCCCCCCCCC(=O)CC(O)=O	InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h2-12H2,1H3,(H,16,17)	242.35444	C14H26O3	3-oxotetradecanoic acid		chebi:15904	chebi:59644	chebi:47881		beilstein	1782877;	;formula	C14H26O3;	;lipid_maps_instance	LMFA01060099
chebi:127835				[(3aS,4R,9bS)-8-[2-(4-fluorophenyl)ethynyl]-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		476.564	InChI=1S/C27H25FN2O3S/c1-18-2-11-22(12-3-18)34(32,33)30-15-14-23-26(17-31)29-25-13-8-20(16-24(25)27(23)30)5-4-19-6-9-21(28)10-7-19/h2-3,6-13,16,23,26-27,29,31H,14-15,17H2,1H3/t23-,26-,27-/m0/s1	ZFXNPHKQAQZOJC-YGPDHOBYSA-N	CC1=CC=C(C=C1)S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C#CC5=CC=C(C=C5)F)N[C@H]3CO	C27H25FN2O3S				lincs	LSM-39391;	;formula	C27H25FN2O3S
chebi:77417				tetradecan-1-ol		1-Tetradecyl alcohol	tetradecan-1-ol	n-Tetradecanol-1	214.38740	HLZKNKRTKFSKGZ-UHFFFAOYSA-N	CCCCCCCCCCCCCCO	1-Tetradecanol	InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3	n-Tetradecyl alcohol	Tetradecyl alcohol	C14H30O	Myristyl alcohol	1-Hydroxytetradecane	Myristic alcohol	n-Tetradecanol		chebi:77396	chebi:78133		wikipedia	1-Tetradecanol;	;hmdb	HMDB11638;	;formula	C14H30O;	;lipid_maps_instance	LMFA05000041;	;cas	112-72-1;	;reaxys	1742652;	;metacyc	CPD-7875;	;pmid	19563290	17470028
chebi:76473				(3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-CoA(4-)		(R)-3-OH-C32:5(omega-3)-CoA(4-)	D-3-hydroxy-(17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-CoA(4-)	1232.25600	(3R)-hydroxy-(17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-CoA	(R)-3-hydroxy-(17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-coenzyme A(4-)	(R)-3-hydroxy-(17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-CoA(4-)	(3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-coenzyme A(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C53H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,39-42,46-48,52,61,64-65H,4,7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t41-,42-,46-,47-,48+,52-/m1/s1	KPOSZALBEXIMSM-JMHZWYDESA-J	C53H84N7O18P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriaconta-17,20,23,26,29-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}		chebi:84948	chebi:57319	chebi:65102		formula	C53H84N7O18P3S
chebi:530615				cidofovir(2-)		({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonate	InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/p-2/t6-/m0/s1	cidofovir dianion	C8H12N3O6P	cidofovir	Nc1ccn(C[C@@H](CO)OCP([O-])([O-])=O)c(=O)n1	VWFCHDSQECPREK-LURJTMIESA-L	277.17110				beilstein	4710958;	;pmid	17438061;	;formula	C8H12N3O6P
chebi:71077				N-octadecanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		WFBBEBGOSHXHCY-LNSDHLJYSA-N	C41H79NO8	1-O-beta-D-glucosyl-15-methyl-N-octadecanoylhexadecasphing-4-enine	714.06790	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	InChI=1S/C41H79NO8/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-37(45)42-34(32-49-41-40(48)39(47)38(46)36(31-43)50-41)35(44)29-26-23-20-17-15-16-19-22-25-28-33(2)3/h26,29,33-36,38-41,43-44,46-48H,4-25,27-28,30-32H2,1-3H3,(H,42,45)/b29-26+/t34-,35+,36+,38+,39-,40+,41+/m0/s1		chebi:70815		formula	C41H79NO8
chebi:2745				Annuloline		VGJRJYYLGKAWDE-VZUCSPMQSA-N	COc1ccc(cc1)-c1cnc(\\C=C\\c2ccc(OC)c(OC)c2)o1	337.370	C20H19NO4	InChI=1S/C20H19NO4/c1-22-16-8-6-15(7-9-16)19-13-21-20(25-19)11-5-14-4-10-17(23-2)18(12-14)24-3/h4-13H,1-3H3/b11-5+	Annuloline		chebi:51683		cas	3988-51-0;	;kegg	C10570;	;knapsack	C00002315;	;formula	C20H19NO4
chebi:69566				(-)-(R)-4''-Hydroxyyashabushiketol		C19H20O3	InChI=1S/C19H20O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-7,9-11,13,18,20-21H,8,12,14H2/b13-9+/t18-/m1/s1	296.36030	O[C@H](CCc1ccccc1)CC(=O)\\C=C\\c1ccc(O)cc1	(3R)-3-hydroxy-1-phenyl-7-(4-hydroxyphenyl)-6E-hepten-5-one	MMBRTMDGWOPBHK-FHLIRTJZSA-N				pmid	21942765;	;formula	C19H20O3
chebi:110109				N-[[(4S,5S)-8-(3-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)F)O[C@@H]1CN(C)C(=O)C4CC4)[C@@H](C)CO	InChI=1S/C25H31FN2O5S/c1-16-13-28(17(2)15-29)34(31,32)24-10-9-20(19-5-4-6-21(26)11-19)12-22(24)33-23(16)14-27(3)25(30)18-7-8-18/h4-6,9-12,16-18,23,29H,7-8,13-15H2,1-3H3/t16-,17-,23+/m0/s1	SBQRHQGOZJVRTE-HKARXFIJSA-N	490.589	C25H31FN2O5S				lincs	LSM-21536;	;formula	C25H31FN2O5S
chebi:44995				3H-pyrazolo[4,3-d]pyrimidin-7-ol		Oc1ncnc2CN=Nc12	3H-pyrazolo[4,3-d]pyrimidin-7-ol	136.11162	3H-PYRAZOLO[4,3-D]PYRIMIDIN-7-OL	OGCXIHWGXUQTCQ-UHFFFAOYSA-N	7-hydroxy-3H-pyrazolo[4,3-d]pyrimidine	C5H4N4O	InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h2H,1H2,(H,6,7,10)				beilstein	8974948;	;drugbank	DB03153;	;pdbechem	PPO;	;formula	C5H4N4O
chebi:115648				N'-(4-tert-butyl-2-thiazolyl)-4-chlorobenzohydrazide		InChI=1S/C14H16ClN3OS/c1-14(2,3)11-8-20-13(16-11)18-17-12(19)9-4-6-10(15)7-5-9/h4-8H,1-3H3,(H,16,18)(H,17,19)	C14H16ClN3OS	WCPFZGBUCMKJHI-UHFFFAOYSA-N	309.816	CC(C)(C)C1=CSC(=N1)NNC(=O)C2=CC=C(C=C2)Cl				lincs	LSM-27105;	;formula	C14H16ClN3OS
chebi:9410				taurodeoxycholic acid		AWDRATDZQPNJFN-VAYUFCLWSA-N	Taurodeoxycholate	2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid	taurodeoxycholic acid	C26H45NO6S	InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1	[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2	499.70464				wikipedia	Taurodeoxycholic_acid;	;beilstein	3228310;	;lincs	LSM-5477;	;kegg	C05463;	;hmdb	HMDB00896;	;formula	C26H45NO6S;	;lipid_maps_instance	LMST05040013;	;cas	516-50-7;	;reaxys	3228310
chebi:99195				LSM-10574		CN1C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	DIIJYNJFSHJSFY-RYJQUDHMSA-N	InChI=1S/C29H35N3O5/c1-31-19-26-25(35-3)13-12-23(37-26)14-15-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23+,25-,26+/m1/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-10574;	;formula	C29H35N3O5
chebi:86068				5-hydroxyconiferyl alcohol		196.19990	NPNAJGCZQBQWQZ-UHFFFAOYSA-N	COc1cc(C=CCO)cc(O)c1O	InChI=1S/C10H12O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,11-13H,4H2,1H3	C10H12O4	5-(3-hydroxyprop-1-en-1-yl)-3-methoxybenzene-1,2-diol		chebi:25235	chebi:18135		kegg	C12205;	;formula	C10H12O4;	;cas	1782-47-4;	;reaxys	2617914;	;pmid	25902506	14745009;	;knapsack	C00007337;	;metacyc	5-HYDROXY-CONIFERYL-ALCOHOL
chebi:74706				Met-Lys		277.38400	L-Met-L-Lys	methionyllysine	Methionyl-Lysine	C11H23N3O3S	InChI=1S/C11H23N3O3S/c1-18-7-5-8(13)10(15)14-9(11(16)17)4-2-3-6-12/h8-9H,2-7,12-13H2,1H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1	CSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O	IMTUWVJPCQPJEE-IUCAKERBSA-N	MK	L-methionyl-L-lysine		chebi:46761		hmdb	HMDB28978;	;reaxys	7094149;	;formula	C11H23N3O3S
chebi:68857				Nordidemnin B		C56H87N7O15	1098.32790	Didemnin A, 1-(N-(1-(2-hydroxy-1-oxopropyl)-L-prolyl)-N-methyl-D-leucine)-3-((3S,4R)-3-hydroxy-5-methyl-4-aminohexanoic acid)-	CKVQLVKUIHIXIC-WSBLOWKLSA-N	InChI=1S/C56H87N7O15/c1-29(2)25-38-53(72)63-24-16-18-40(63)55(74)61(13)42(27-36-19-21-37(76-14)22-20-36)56(75)77-35(11)46(59-50(69)41(26-30(3)4)60(12)54(73)39-17-15-23-62(39)52(71)34(10)64)51(70)58-45(31(5)6)43(65)28-44(66)78-48(32(7)8)47(67)33(9)49(68)57-38/h19-22,29-35,38-43,45-46,48,64-65H,15-18,23-28H2,1-14H3,(H,57,68)(H,58,70)(H,59,69)/t33-,34-,35+,38-,39-,40-,41+,42-,43-,45+,46-,48-/m0/s1	Nordidemnin	COc1ccc(C[C@@H]2N(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](C)O)[C@@H](C)OC2=O)C(C)C)C(C)C)cc1		chebi:90209		chemidplus	0117710039;	;pmid	22035372;	;formula	C56H87N7O15
chebi:53578				hexamethylene diisocyanate		Hexamethylene-1,6-diisocyanate	1,6-Hexanediol diisocyanate	1,6-Diisocyanatohexane	1,6-Hexylene diisocyanate	RRAMGCGOFNQTLD-UHFFFAOYSA-N	HMDI	O=C=NCCCCCCN=C=O	1,6-Hexamethylene diisocyanate	1,6-diisocyanatohexane	InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2	168.19310	Hexamethylene diisocyanate	C8H12N2O2	Hexane 1,6-diisocyanate	HDI				wikipedia	Hexamethylene_diisocyanate;	;beilstein	956709;	;formula	C8H12N2O2;	;gmelin	50636;	;cas	822-06-0;	;reaxys	956709;	;pmid	16731584	6296214	11927838	24083673	23262421	22293954	17042142	21878336	23421488	22449630	22419182	23178851
chebi:79641				1,1-Dichloro-2,2-diphenylethane		251.15100	C14H12Cl2	InChI=1S/C14H12Cl2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H	FVMUDWLRSAABPN-UHFFFAOYSA-N	ClC(Cl)C(c1ccccc1)c1ccccc1				kegg	C15123;	;formula	C14H12Cl2
chebi:50735				carbamoylbenzoic acid		C8H7NO3		chebi:22723		formula	C8H7NO3
chebi:47776				very-low-density lipoprotein triglyceride		very-low-density lipoprotein triglycerides	VLDL triglyceride	VLDL triacylglycerol		chebi:17855		
chebi:112212				2-[[(4-acetyloxy-3-methoxyphenyl)-oxomethyl]amino]-5-hydroxybenzoic acid		345.304	C17H15NO7	CC(=O)OC1=C(C=C(C=C1)C(=O)NC2=C(C=C(C=C2)O)C(=O)O)OC	CPZAYBBKCUHCEH-UHFFFAOYSA-N	InChI=1S/C17H15NO7/c1-9(19)25-14-6-3-10(7-15(14)24-2)16(21)18-13-5-4-11(20)8-12(13)17(22)23/h3-8,20H,1-2H3,(H,18,21)(H,22,23)		chebi:22702		lincs	LSM-23624;	;formula	C17H15NO7
chebi:104789				N-[[(3R,9R,10S)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C35H50N4O6	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h13-18,20,24-27,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26+,32-/m0/s1	OQPYQZIBKYAWRE-GSDPCRBASA-N	622.796		chebi:24995		lincs	LSM-16152;	;formula	C35H50N4O6
chebi:115812				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		C33H41N3O4	InChI=1S/C33H41N3O4/c1-24-21-36(18-17-26-11-7-5-8-12-26)25(2)23-40-30-16-15-28(34-32(37)19-27-13-9-6-10-14-27)20-29(30)33(38)35(3)22-31(24)39-4/h5-16,20,24-25,31H,17-19,21-23H2,1-4H3,(H,34,37)/t24-,25-,31-/m1/s1	543.698	LUANKTMYVFQSTN-XQOXSZQVSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4		chebi:24995		lincs	LSM-27269;	;formula	C33H41N3O4
chebi:22605				arabinitol		arabitol	C5H12O5		chebi:25899		wikipedia	Arabitol;	;pmid	13525419	16435225	8204415;	;formula	C5H12O5
chebi:64852				N-carbamoyl-D-aspartic acid		NC(=O)N[C@H](CC(O)=O)C(O)=O	InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m1/s1	C5H8N2O5	176.12740	HLKXYZVTANABHZ-UWTATZPHSA-N	N-carbamoyl-D-aspartic acid		chebi:64850		reaxys	6589263;	;formula	C5H8N2O5
chebi:126598				cinalukast		412.54500	4-({3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl}amino)-2,2-diethyl-4-oxobutanoic acid	CCC(CC)(CC(=O)Nc1cccc(\\C=C\\c2nc(cs2)C2CCC2)c1)C(O)=O	3'-((E)-2-(4-cyclobutyl-2-thiazolyl)vinyl)-2,2-diethylsuccinanilic acid	InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+	BZMKNPGKXJAIDV-VAWYXSNFSA-N	cinalukast	C23H28N2O3S		chebi:33575		cas	128312-51-6;	;drugbank	DB00587;	;kegg	D02846;	;formula	C23H28N2O3S
chebi:52267				7-hydroxyflavonol		C15H6O4R4	250.20570	7-hydroxy-flavonols	Oc1cc([*])c2c(c1)oc(-c1cc([*])c([*])c([*])c1)c(O)c2=O		chebi:28802		formula	C15H6O4R4
chebi:59753				1,12-di-L-ascorbyl dodecanedioate		[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)COC(=O)CCCCCCCCCCC(=O)OC[C@H](O)[C@@]1([H])OC(=O)C(O)=C1O	546.51840	InChI=1S/C24H34O14/c25-13(21-17(29)19(31)23(33)37-21)11-35-15(27)9-7-5-3-1-2-4-6-8-10-16(28)36-12-14(26)22-18(30)20(32)24(34)38-22/h13-14,21-22,25-26,29-32H,1-12H2/t13-,14-,21+,22+/m0/s1	C24H34O14	1,12-diascorbyl dodecanedioate	JWKHXZXIDRXHAT-HCIHMXRSSA-N	bis{(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethyl} dodecanedioate	BOLA12				beilstein	10407678;	;pmid	16734474;	;formula	C24H34O14
chebi:30321				2-hydroxyacetamide		C2H5NO2	InChI=1S/C2H5NO2/c3-2(5)1-4/h4H,1H2,(H2,3,5)	TZGPACAKMCUCKX-UHFFFAOYSA-N	75.06664	Glycolamide	NC(=O)CO	2-hydroxyacetamide	Glycollamide	2-Hydroxyacetimidic acid		chebi:22160		cas	598-42-5;	;formula	C2H5NO2
chebi:42351				1,2-dideoxy-[5-([9-hydroxyaflatoxin(B2)-8-yl]formylamino)isocytosin-6-ylamino]ribofuranose 5-monophosphate		693.50968	ATYDIVLPRYGUHN-MHRKVAGWSA-N	N-(2-amino-5-{formyl[(6aS,8R,9R,9aR)-9-hydroxy-4-methoxy-1,11-dioxo-1,2,3,6a,8,9,9a,11-octahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-8-yl]amino}-6-oxo-1,6-dihydropyrimidin-4-yl)-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])N([H])c1nc(N([H])[H])n([H])c(=O)c1N(C([H])=O)[C@]1([H])O[C@]2([H])Oc3c([H])c(OC([H])([H])[H])c4c5c(C(=O)C([H])([H])C5([H])[H])c(=O)oc4c3[C@]2([H])[C@@]1([H])O[H]	InChI=1S/C27H28N5O15P/c1-42-11-5-12-17(21-16(11)8-2-3-9(34)15(8)25(38)46-21)18-20(36)24(47-26(18)45-12)32(7-33)19-22(30-27(28)31-23(19)37)29-14-4-10(35)13(44-14)6-43-48(39,40)41/h5,7,10,13-14,18,20,24,26,35-36H,2-4,6H2,1H3,(H2,39,40,41)(H4,28,29,30,31,37)/t10-,13+,14+,18+,20+,24+,26-/m0/s1	C27H28N5O15P				pdbechem	FAG;	;formula	C27H28N5O15P
chebi:51277				thioester		60.07500	[*]C(=O)S[*]	thio ester	COSR2	thiol ester	thioesters				formula	COSR2
chebi:102965				(3R,6aR,8S,10aR)-8-[2-(cyclobutylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C1CC(C1)NC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)NC4=CC(=C(C=C4)Cl)Cl)O	KPSAIAGNOOFEEI-GJJHYRHESA-N	C22H29Cl2N3O5	486.389	InChI=1S/C22H29Cl2N3O5/c23-17-6-4-14(8-18(17)24)26-22(30)27-10-15(28)11-31-12-20-19(27)7-5-16(32-20)9-21(29)25-13-2-1-3-13/h4,6,8,13,15-16,19-20,28H,1-3,5,7,9-12H2,(H,25,29)(H,26,30)/t15-,16+,19-,20+/m1/s1				lincs	LSM-14311;	;formula	C22H29Cl2N3O5
chebi:106478				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		477.598	C19H31N3O7S2	JGILLHKCGZDGGM-PMUMKWKESA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C	InChI=1S/C19H31N3O7S2/c1-13-10-22(31(6,26)27)14(2)12-29-17-8-7-15(20-30(5,24)25)9-16(17)19(23)21(3)11-18(13)28-4/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14+,18+/m0/s1		chebi:24995		lincs	LSM-17837;	;formula	C19H31N3O7S2
chebi:58523				(5S)-5-amino-3-oxohexanoic acid zwitterion		InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1	(S)-5-amino-3-oxo-hexanoate	145.15640	(5S)-5-ammonio-3-oxohexanoate	FAASBXNEOGMQHS-BYPYZUCNSA-N	C[C@H]([NH3+])CC(=O)CC([O-])=O	C6H11NO3				formula	C6H11NO3
chebi:110305				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		449.476	COC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)O	IEHAYHWJNYCLRG-IBRSFNOQSA-N	C21H23NO8S	InChI=1S/C21H23NO8S/c1-28-13-3-5-15(6-4-13)31(26,27)22-12-2-7-18-16(8-12)17-9-14(10-20(24)25)29-19(11-23)21(17)30-18/h2-8,14,17,19,21-23H,9-11H2,1H3,(H,24,25)/t14-,17+,19+,21-/m0/s1		chebi:35358		lincs	LSM-21754;	;formula	C21H23NO8S
chebi:75455				2-palmitoylglycerol		330.50260	2-monopalmitin	1,3-dihydroxypropan-2-yl palmitate	2-monopalmitoylglycerol	CCCCCCCCCCCCCCCC(=O)OC(CO)CO	2-O-palmitoylglycerol	BBNYCLAREVXOSG-UHFFFAOYSA-N	C19H38O4	2-hexadecanoylglycerol	InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,20-21H,2-17H2,1H3	MG (0:0/16:0/0:0)	1,3-dihydroxypropan-2-yl hexadecanoate		chebi:17389		reaxys	1796692;	;formula	C19H38O4;	;lipid_maps_instance	LMGL01010025
chebi:89923				PC(P-18:1(11Z)/20:3(8Z,11Z,14Z))		(2-{[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	DBQMOXDLWKVKKG-REWQMPQJSA-N	PC aa C38:4	C([C@@](CO/C=C\\CCCCCCCC/C=C\\CCCCCC)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Lecithin	GPCho(18:1w7/20:3w6)	Phosphatidylcholine(38:4)	Phosphatidylcholine(18:1n7/20:3n6)	1-(1-Enyl-vaccenoyl)-2-homo-g-linolenoyl-sn-glycero-3-phosphocholine	GPCho(18:1/20:3)	PC(18:1n7/20:3n6)	Phosphatidylcholine(18:1w7/20:3w6)	PC(18:1/20:3)	GPCho(18:1n7/20:3n6)	PC(18:1w7/20:3w6)	PC(38:4)	1-(1-Enyl-vaccenoyl)-2-homo-gamma-linolenoyl-sn-glycero-3-phosphocholine	794.137	C46H84NO7P	GPCho(38:4)	InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,25,27,38,41,45H,6-13,15,18,21,23-24,26,28-37,39-40,42-44H2,1-5H3/b16-14-,19-17-,22-20-,27-25-,41-38-/t45-/m1/s1	Phosphatidylcholine(18:1/20:3)		chebi:36313		hmdb	HMDB11285;	;pmid	24023812;	;formula	C46H84NO7P
chebi:22335				alkylglycerone phosphate		alkylglycerone phosphate	alkylglycerone phosphates		chebi:24356	chebi:64611		formula	
chebi:105808				3-[[(6-methyl-2-pyridinyl)amino]methylidene]-3,4-dihydro-2H-1-benzopyran-2,4-dione		280.279	CC1=NC(=CC=C1)NC=C2C(=O)C3=CC=CC=C3OC2=O	C16H12N2O3	HTRFJOZRLMWJPM-UHFFFAOYSA-N	InChI=1S/C16H12N2O3/c1-10-5-4-8-14(18-10)17-9-12-15(19)11-6-2-3-7-13(11)21-16(12)20/h2-9H,1H3,(H,17,18)				lincs	LSM-17169;	;formula	C16H12N2O3
chebi:18412		chebi:6187	chebi:12612	chebi:25686	chebi:7066	chebi:26052		N(omega)-phospho-L-arginine		Phosphoarginine	N-Phospho-L-arginine	InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1	L-Arginine phosphate	Phospho-L-arginine	(2S)-2-amino-5-{[imino(phosphonoamino)methyl]amino}pentanoic acid	N5-[Imino(phosphonoamino)methyl]L-ornithine	omega-N-Phosphoarginine	N[C@@H](CCCNC(=N)NP(O)(O)=O)C(O)=O	Phosphoarginine A	N(5)-[imino(phosphonoamino)methyl]-L-ornithine	254.18102	C6H15N4O5P	Arginine phosphate	alpha-amino-delta-phosphonoguanidinovaleric acid	CCTIOCVIZPCTGO-BYPYZUCNSA-N	N(omega)-Phospho-L-arginine	L-Arginine-NG-phosphoric acid	N-phospho-L-arginine	omega-N-phospho-L-arginine	N(omega)-phosphono-L-arginine		chebi:83822		beilstein	1729410;	;kegg	C05945;	;hmdb	HMDB29438;	;formula	C6H15N4O5P;	;cas	1189-11-3;	;reaxys	1729410;	;pmid	891981	7371925	2836197
chebi:95455				(2R)-4-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-3-butyn-2-ol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	562.722	C32H38N2O5S	InChI=1S/C32H38N2O5S/c1-23-19-34(24(2)22-35)40(37,38)32-17-14-26(11-10-25(3)36)18-30(32)39-31(23)21-33(4)20-27-12-15-29(16-13-27)28-8-6-5-7-9-28/h5-9,12-18,23-25,31,35-36H,19-22H2,1-4H3/t23-,24-,25+,31+/m0/s1	AXBJPSYRCLUHNL-CNFUJFEGSA-N				lincs	LSM-6834;	;formula	C32H38N2O5S
chebi:16889		chebi:12868	chebi:43308	chebi:27055	chebi:27067	chebi:10730		trans-3-hydroxy-L-proline		L-threo-3-hydroxyproline	131.12990	trans-3-hydroxy-L-proline	(3S)-3-hydroxy-L-proline	C5H9NO3	trans-L-3-Hydroxyproline	3-trans-hydroxy-L-proline	BJBUEDPLEOHJGE-IMJSIDKUSA-N	InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1	trans-L-3-hydroxyproline	(2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid	O[C@H]1CCN[C@@H]1C(O)=O		chebi:20056		pdbechem	HY3;	;kegg	C05147;	;hmdb	HMDB02113;	;formula	C5H9NO3;	;reaxys	471959;	;metacyc	CPD-664;	;pmid	22770225
chebi:126551				4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	C32H50N4O7S2	InChI=1S/C32H50N4O7S2/c1-23-20-36(24(2)22-37)32(39)27-19-26(33-45(40,41)31-13-10-18-44-31)14-15-28(27)43-25(3)11-7-8-17-42-29(23)21-35(6)30(38)12-9-16-34(4)5/h10,13-15,18-19,23-25,29,33,37H,7-9,11-12,16-17,20-22H2,1-6H3/t23-,24-,25+,29-/m1/s1	666.895	YRAOJEGTHQJVGH-GBXYDCMPSA-N		chebi:24995		lincs	LSM-38115;	;formula	C32H50N4O7S2
chebi:44247		chebi:7526	chebi:44244		(15Z)-tetracosenoic acid		(15Z)-Tetracosenoic acid	C24H46O2	InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-	cis-Delta(15)-tetracosenoic acid	Nervonic acid	15cis-tetracosenoic acid	GWHCXVQVJPWHRF-KTKRTIGZSA-N	366.622	Nervonsaeure	cis-15-tetracosenoic acid	OC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O	selacholeic acid	(15Z)-tetracos-15-enoic acid	(Z)-tetracos-15-enoic acid	(Z)-15-Tetracosenoic acid		chebi:36032		cas	506-37-6;	;kegg	C08323;	;formula	C24H46O2	366.622;	;lipid_maps_instance	LMFA01030092;	;beilstein	1728551;	;pmid	12742544	8072429	21147856	16394593	9075193;	;knapsack	C00001230;	;reaxys	1728551
chebi:93396				3-(methylthio)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylic acid ethyl ester		C12H14O3S2	270.370	BHVLZDJJLSBOHJ-UHFFFAOYSA-N	CCOC(=O)C1=C2CCCC(=O)C2=C(S1)SC	InChI=1S/C12H14O3S2/c1-3-15-11(14)10-7-5-4-6-8(13)9(7)12(16-2)17-10/h3-6H2,1-2H3		chebi:48436		lincs	LSM-3785;	;formula	C12H14O3S2
chebi:88077				disialotriglycosylceramide(2-)				chebi:79346		formula	
chebi:106873				1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C	590.754	InChI=1S/C34H46N4O5/c1-23-20-38(24(2)22-39)33(40)29-19-27(35-34(41)36-30-15-10-13-26-12-6-7-14-28(26)30)16-17-31(29)43-25(3)11-8-9-18-42-32(23)21-37(4)5/h6-7,10,12-17,19,23-25,32,39H,8-9,11,18,20-22H2,1-5H3,(H2,35,36,41)/t23-,24-,25-,32+/m0/s1	C34H46N4O5	HBVPERRGRWZCML-RVMAYGNISA-N		chebi:24995		lincs	LSM-18228;	;formula	C34H46N4O5
chebi:58641				N,N-dimethylethanolamine phosphate(1-)		2-(dimethylazaniumyl)ethyl phosphate	168.10820	C[NH+](C)CCOP([O-])([O-])=O	C4H11NO4P	InChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p-1	N,N-dimethylethanolamine phosphate	BLHVJAAEHMLMOI-UHFFFAOYSA-M				formula	C4H11NO4P
chebi:64351				beta-D-Manp-(1->4)-D-Glcp		Manbeta1->4Glc	C12H22O11	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9+,10-,11?,12+/m1/s1	beta-D-mannopyranosyl-(1->4)-D-glucopyranose	GUBGYTABKSRVRQ-OKIQBEFVSA-N	beta-D-mannosyl-(1->4)-D-glucose	(Glc)1 (Man)1	4-O-beta-D-mannopyranosyl-D-glucopyranose	342.29650	beta-D-Man-(1->4)-D-Glc				kegg	G01047;	;reaxys	1292746;	;formula	C12H22O11;	;pmid	21539815
chebi:111073				N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C29H42N4O5	526.669	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C	FBKKOHUHBUWDTB-HCUOBIAZSA-N	InChI=1S/C29H42N4O5/c1-20-17-33(21(2)19-34)29(36)25-16-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)38-22(3)8-6-7-15-37-27(20)18-32(4)5/h9-14,16,20-22,27,34H,6-8,15,17-19H2,1-5H3,(H,31,35)/t20-,21-,22+,27+/m0/s1		chebi:24995		lincs	LSM-22516;	;formula	C29H42N4O5
chebi:100429				2-[(2S,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-fluorophenyl)methyl]acetamide		InChI=1S/C25H30FN3O6S/c1-3-36(32,33)28-17-8-11-22-19(12-17)25(31)29(2)21-10-9-18(35-23(21)15-34-22)13-24(30)27-14-16-6-4-5-7-20(16)26/h4-8,11-12,18,21,23,28H,3,9-10,13-15H2,1-2H3,(H,27,30)/t18-,21-,23-/m0/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@H](CC[C@H](O3)CC(=O)NCC4=CC=CC=C4F)N(C2=O)C	C25H30FN3O6S	519.588	MAZJZTZSELFTOO-HARLFGEKSA-N		chebi:35358		lincs	LSM-11804;	;formula	C25H30FN3O6S
chebi:58313				L-rhamnulose 1-phosphate(2-)		242.12050	C6H11O8P	L-rhamnulose 1-phosphate	C[C@H](O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O	L-rhamnulose 1-phosphate dianion	InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5+,6+/m0/s1	6-deoxy-L-fructose 1-phosphate	6-deoxy-1-O-phosphonato-L-sorbose	KNYGWWDTPGSEPD-OTWZMJIISA-L				formula	C6H11O8P
chebi:77859				2-ammoniomuconate(1-)		[NH3+]\\C(=C/C=C/C([O-])=O)C([O-])=O	156.11670	InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/p-1/b3-1+,4-2-	(2Z,4E)-2-ammoniohexa-2,4-dienedioate	ZRHONLCTYUYMIQ-TZFCGSKZSA-M	2-aminomuconate	(2Z,4E)-2-azaniumylhexa-2,4-dienedioate	C6H6NO4		chebi:35695		formula	C6H6NO4
chebi:16300		chebi:22412	chebi:12329	chebi:45482	chebi:45429	chebi:12330	chebi:10269		alpha-D-ribose 1-phosphate		alpha-D-Ribose 1-phosphate	1-O-phosphono-alpha-D-ribofuranose	alpha-D-ribofuranose 1-(dihydrogen phosphate)	YXJDFQJKERBOBM-TXICZTDVSA-N	D-Ribose 1-phosphate	1-phospho-alpha-D-ribofuranose	Ribose 1-phosphate	230.10980	InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1	OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O	C5H11O8P	alpha-D-ribose 1-phosphate		chebi:35425		pdbechem	RDP	R1P;	;kegg	C00620;	;hmdb	HMDB01489;	;formula	C5H11O8P;	;cas	14075-00-4;	;drugbank	DB03101;	;metacyc	RIBOSE-1P;	;reaxys	85832
chebi:92026				2-(1,3-benzodioxol-5-yl)-N-(3-pyridinylmethyl)-4-pyrimidinamine		InChI=1S/C17H14N4O2/c1-2-12(9-18-6-1)10-20-16-5-7-19-17(21-16)13-3-4-14-15(8-13)23-11-22-14/h1-9H,10-11H2,(H,19,20,21)	C17H14N4O2	QNQZGEQPXVSUOZ-UHFFFAOYSA-N	306.319	C1OC2=C(O1)C=C(C=C2)C3=NC=CC(=N3)NCC4=CN=CC=C4				lincs	LSM-2002;	;formula	C17H14N4O2
chebi:82393				2-(1-Aziridinyl)ethanol		OCCN1CC1	VYONOYYDEFODAJ-UHFFFAOYSA-N	87.12040	InChI=1S/C4H9NO/c6-4-3-5-1-2-5/h6H,1-4H2	C4H9NO	1-Aziridineethanol		chebi:32876		cas	1072-52-2;	;kegg	C19332;	;formula	C4H9NO
chebi:133062				5''-hydroxycannabidiol		(1'R,2'R)-4-(5-hydroxypentyl)-5'-methyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydrobiphenyl-2,6-diol	330.462	InChI=1S/C21H30O3/c1-14(2)17-9-8-15(3)11-18(17)21-19(23)12-16(13-20(21)24)7-5-4-6-10-22/h11-13,17-18,22-24H,1,4-10H2,2-3H3/t17-,18+/m0/s1	5''-hydroxy-CBD	5''-OH-cannabidiol	ZKGKOAJUWMGRFB-ZWKOTPCHSA-N	5''-HO-cannabidiol	C21H30O3	5''-OH-CBD	5''-HO-CBD	C=1(C(=CC(=CC1O)CCCCCO)O)[C@H]2[C@](CCC(=C2)C)([H])C(C)=C	5''-hydroxy-cannabidiol		chebi:15734		pmid	27096053	21704641;	;formula	C21H30O3;	;reaxys	22690714
chebi:90763				N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine(2-)		C34H54N6O20	YYHVEOZOKOAOKS-WGSAIHTNSA-L	N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl	866.822	beta-GlcNAc-(1->4)-MurNAc-L-Ala-gamma-D-Glu-6-carboxy-L-Lys(2-)	InChI=1S/C34H56N6O20/c1-12(28(48)40-18(32(54)55)8-9-21(45)39-17(31(52)53)7-5-6-16(35)30(50)51)36-29(49)13(2)57-27-23(38-15(4)44)33(56)58-20(11-42)26(27)60-34-22(37-14(3)43)25(47)24(46)19(10-41)59-34/h12-13,16-20,22-27,33-34,41-42,46-47,56H,5-11,35H2,1-4H3,(H,36,49)(H,37,43)(H,38,44)(H,39,45)(H,40,48)(H,50,51)(H,52,53)(H,54,55)/p-2/t12-,13+,16?,17-,18+,19+,20+,22+,23+,24+,25+,26+,27+,33?,34-/m0/s1	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]2[C@@H]([C@H](C(O[C@@H]2CO)O)NC(=O)C)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[O-])CCC(N[C@H](C([O-])=O)CCCC([NH3+])C(=O)[O-])=O)C)C				metacyc	CPD-13360;	;formula	C34H54N6O20
chebi:60906				metoclopramide dihydrochloride monohydrate		4-amino-5-chloro-N-(2-(diethylamino)ethyl)-o-anisamide dihydrochloride monohydrate	Gastronerton	390.73400	2-methoxy-4-amino-5-chloro-N-(beta-(diethylamino)ethyl)benzamide dihydrochloride monohydrate	C14H26Cl3N3O3	IRQVJPHZDYMXNW-UHFFFAOYSA-N	InChI=1S/C14H22ClN3O2.2ClH.H2O/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;;;/h8-9H,4-7,16H2,1-3H3,(H,17,19);2*1H;1H2	Primperan	4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide dihydrochloride--water (1/1)	Emetid	O.[Cl-].[Cl-].CC[NH+](CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC	2-chloro-4-{[2-(diethylammonio)ethyl]carbamoyl}-5-methoxyanilinium dichloride--water (1/1)				cas	5581-45-3;	;drugbank	DB01233;	;kegg	D02213;	;reaxys	6672858;	;formula	C14H26Cl3N3O3
chebi:129410				(5S,8S)-8-(phenylmethyl)-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		ADLJLGXRUSRGBZ-FUHWJXTLSA-N	C19H26N4O2	342.436	CC(C)[C@H]1COCN2C(=CN=N2)CC[C@H](C(=O)N1)CC3=CC=CC=C3	InChI=1S/C19H26N4O2/c1-14(2)18-12-25-13-23-17(11-20-22-23)9-8-16(19(24)21-18)10-15-6-4-3-5-7-15/h3-7,11,14,16,18H,8-10,12-13H2,1-2H3,(H,21,24)/t16-,18+/m0/s1				lincs	LSM-40961;	;formula	C19H26N4O2
chebi:7610				(2E,6Z)-nona-2,6-dienal		C9H14O	InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+	(E,Z)-2,6-nonadienal	trans-2,cis-6-nonadienal	Nona-2,6-dienal	cucumber aldehyde	HZYHMHHBBBSGHB-ODYTWBPASA-N	(2E,6Z)-nona-2,6-dienal	138.20686	[H]C(=O)\\C=C\\CC\\C=C/CC	2,6-Nonadienal, (2E,6Z)-	violet leaf aldehyde	(2E,6Z)-2,6-nonadienal		chebi:51688	chebi:84588		cas	557-48-2;	;kegg	C08499;	;formula	C9H14O;	;beilstein	1720980	1720979;	;reaxys	1720979;	;knapsack	C00001317
chebi:16532		chebi:7253	chebi:21683	chebi:12493		N-benzyloxycarbonylglycine		CJUMAFVKTCBCJK-UHFFFAOYSA-N	OC(=O)CNC(=O)OCc1ccccc1	InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)	N-CBZ-glycine	N-Benzyloxycarbonylglycine	C10H11NO4	N-(benzyloxycarbonyl)glycine	N-Carbobenzyloxyglycine	209.19860	Carbobenzyloxyglycine	Z-Gly	Carbobenzoxyglycine	N-Carboxyglycine N-benzyl ester	Carbobenzoxyl glycine	Benzyloxycarbonylglycine	N-Carbobenzoxyglycine	(Cbz)gly		chebi:16180		cas	1138-80-3;	;kegg	C03710;	;formula	C10H11NO4
chebi:36464		chebi:11005	chebi:18690	chebi:43870		(R)-mevalonate		C[C@@](O)(CCO)CC([O-])=O	(3R)-3,5-dihydroxy-3-methylpentanoate	InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m1/s1	(R)-mevalonate	C6H11O4	KJTLQQUUPVSXIM-ZCFIWIBFSA-M	147.14914	(R)-Mevalonate		chebi:25350		kegg	C00418;	;formula	C6H11O4
chebi:38441				tetrachloro-cis,cis-muconate(2-)		[O-]C(=O)C(\\Cl)=C(Cl)/C(Cl)=C(/Cl)C([O-])=O	C6Cl4O4	(2Z,4Z)-2,3,4,5-tetrachlorohexa-2,4-dienedioate	OPEJMVTXTHBTBS-CCAGOZQPSA-L	277.87260	InChI=1S/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/p-2/b3-1-,4-2-	tetrachloro-cis,cis-muconate		chebi:38442		um-bbd_compid	c0736;	;formula	C6Cl4O4
chebi:113664				(2S,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		InChI=1S/C24H34N4O3/c1-17-13-28(18(2)16-29)24(30)21-12-20(26(3)4)6-7-22(21)31-23(17)15-27(5)14-19-8-10-25-11-9-19/h6-12,17-18,23,29H,13-16H2,1-5H3/t17-,18+,23-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO	VHHIAINGBKGYCV-IEGUWTFLSA-N	426.553	C24H34N4O3		chebi:23665		lincs	LSM-25096;	;formula	C24H34N4O3
chebi:75184				thiodiglycol		Di(2-hydroxyethyl) sulfide	Dihydroxyethyl sulfide	Thiodiethylene glycol	beta-thiodiglycol	2-[(2-hydroxyethyl)sulfanyl]ethan-1-ol	InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2	3-Thiapentane-1,5-diol	YODZTKMDCQEPHD-UHFFFAOYSA-N	Bis(2-hydroxyethyl)sulfide	thiodiglycol	beta,beta'-Dihydroxydiethyl sulfide	bis(beta-hydroxyethyl) sulfide	Bis(hydroxyethyl)sulfide	2,2'-sulfanediyldiethanol	beta-bis(hydroxyethyl) sulfide	C4H10O2S	Thiodiethanol	beta,beta'-dihydroxyethyl sulfide	Bis(beta-hydroxyethyl)sulfide	thiodiglycolum	Bis(2-hydroxyethyl) sulphide	Tiodiglicolo	tiodiglicol	Bis(2-hydroxyethyl) sulfide	beta-hydroxyethyl sulfid	122.18600	OCCSCCO	Bis(2-hydroxyethyl) thioether	beta,beta'-dihydroxydiethyl sulfide	beta-Hydroxyethyl sulfide	Diethanol sulfide		chebi:22327		wikipedia	Thiodiglycol;	;hmdb	HMDB42033;	;formula	C4H10O2S;	;cas	111-48-8;	;pmid	23610933	16965944	22460856	19191966	19179003	8342295	3352237	18584953	22752796;	;reaxys	1236325
chebi:2379				acebutolol		336.42600	InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)	acebutolol	GOEMGAFJFRBGGG-UHFFFAOYSA-N	N-(3-acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl)butanamide	(+-)-acebutolol	C18H28N2O4	5'-butyramido-2'-(2-hydroxy-3-isopropylaminopropoxy)acetophenone	Acebutolol	N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]butanamide	acetobutolol	CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O	acebutololum	N-{3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}butanamide	3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide		chebi:35533	chebi:29347	chebi:25698	chebi:23981		wikipedia	Acebutolol;	;cas	37517-30-9;	;lincs	LSM-4384;	;kegg	D02338	C06803;	;gmelin	2179873;	;formula	C18H28N2O4;	;drugbank	DB01193;	;beilstein	2162244;	;patent	ZA6808345	US3857952;	;pmid	1378852
chebi:100948				LSM-12321		InChI=1S/C23H26F3N3O3/c1-14(15-6-3-2-4-7-15)27-22(32)20-16(13-30)18-12-29-17(8-5-9-19(29)31)21(20)28(18)11-10-23(24,25)26/h2-9,14,16,18,20-21,30H,10-13H2,1H3,(H,27,32)/t14-,16-,18-,20+,21+/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@H]2N3CCC(F)(F)F)CO	449.467	C23H26F3N3O3	LOVSINJIWNBKBE-NNPDCFOJSA-N		chebi:46770		lincs	LSM-12321;	;formula	C23H26F3N3O3
chebi:67019				N-(hexadecanoyl)-4-hydroxyeicosasphinganine		N-(hexadecanoyl)-4-hydroxyicosasphinganine	N-(palmitoyl)-4-hydroxyeicosasphinganine	N-(hexadecanoyl)-4R-hydroxy-eicosasphinganine	N-hexadecanoyl-C20-phytosphingosine	583.96910	Cer(t20:0/16:0)	N-(palmitoyl)-4-hydroxyicosasphinganine	CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC	C36H73NO4	N-palmitoyl-C20-phytosphingosine	N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]hexadecanamide	PHC-B 20:0/16:0	PDRMZAIPYFJROJ-LFBNJJMOSA-N	InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-34(39)36(41)33(32-38)37-35(40)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h33-34,36,38-39,41H,3-32H2,1-2H3,(H,37,40)/t33-,34+,36-/m0/s1		chebi:71985		formula	C36H73NO4;	;lipid_maps_instance	LMSP02030009
chebi:127681				LSM-39238		C[C@@H]1CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C	InChI=1S/C23H31N3O5/c1-15-13-26(3)23(28)18-7-5-6-16(12-24)21(18)30-14-20-19(29-4)9-8-17(31-20)10-11-25(2)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17+,19+,20-/m1/s1	C23H31N3O5	429.510	GZBXCCCGVZBCNA-DJABAAGCSA-N		chebi:24995		lincs	LSM-39238;	;formula	C23H31N3O5
chebi:126778				LSM-38341		InChI=1S/C29H35N3O5/c1-31-15-14-23-12-13-25(35-3)26(37-23)19-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23-,25-,26-/m1/s1	PPQNLGLVWDESKN-OQUNMALSSA-N	CN1CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	505.606	C29H35N3O5		chebi:24995		lincs	LSM-38341;	;formula	C29H35N3O5
chebi:100772				2-[(2S,4aR,12aS)-5-methyl-8-[(2-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		C23H26N2O7S	InChI=1S/C23H26N2O7S/c1-14-5-3-4-6-21(14)33(29,30)24-15-7-10-19-17(11-15)23(28)25(2)18-9-8-16(12-22(26)27)32-20(18)13-31-19/h3-7,10-11,16,18,20,24H,8-9,12-13H2,1-2H3,(H,26,27)/t16-,18+,20+/m0/s1	474.529	RXPZKEATMSRBBD-ILZDJORESA-N	CC1=CC=CC=C1S(=O)(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@@H](CC[C@H](O4)CC(=O)O)N(C3=O)C		chebi:35358		lincs	LSM-12146;	;formula	C23H26N2O7S
chebi:132141				1,2-naphthoquinones				chebi:25481	chebi:25622		
chebi:52931				tris(2,2'-bipyridine)ruthenium(II)		C30H24N6Ru	tris(2,2'-bipyridine-kappa(2)N(1),N(1'))ruthenium(II)	tris(2,2'-bipyridine)ruthenium(2+)	HNVRWFFXWFXICS-UHFFFAOYSA-N	InChI=1S/3C10H8N2.Ru/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3*1-8H;/q;;;+2	C1=CC=[N]2C(=C1)C1=CC=CC=[N]1[Ru++]2123[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=CC=CC=[N]31	569.62000				formula	C30H24N6Ru
chebi:67375				noreugenin		NCUJRUDLFCGVOE-UHFFFAOYSA-N	Cc1cc(=O)c2c(O)cc(O)cc2o1	192.16810	5,7-dihydroxy-2-methyl-4H-1-benzopyran-4-one	InChI=1S/C10H8O4/c1-5-2-7(12)10-8(13)3-6(11)4-9(10)14-5/h2-4,11,13H,1H3	5,7-dihydroxy-2-methyl-4H-chromen-4-one	C10H8O4				kegg	C20462;	;reaxys	158224;	;formula	C10H8O4;	;pmid	21542597
chebi:88521				PS(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))		[H][C@](COP(OC[C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])(=O)O)(C(O)=O)N	(2S)-2-amino-3-({hydroxy[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)propanoic acid	PS(38:5)	PS(20:3w6/18:2w6)	1-Homo-g-linolenoyl-2-linoleoyl-sn-glycero-3-phosphoserine	Phosphatidylserine(20:3n6/18:2n6)	PS(20:3n6/18:2n6)	PSer(38:5)	810.050	PSer(20:3/18:2)	InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,40-41H,3-10,15-16,20,24-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,14-12-,19-17-,21-18-,23-22-/t40-,41+/m1/s1	C44H76NO10P	Phosphatidylserine(38:5)	PS(20:3/18:2)	PSer(20:3w6/18:2w6)	PSer(20:3n6/18:2n6)	Phosphatidylserine(20:3/18:2)	KUGZOCKMPSWEGI-CCWDTQCASA-N	1-Homo-gamma-linolenoyl-2-linoleoyl-sn-glycero-3-phosphoserine	Phosphatidylserine(20:3w6/18:2w6)		chebi:18303		hmdb	HMDB12424;	;pmid	20671299;	;formula	C44H76NO10P
chebi:92169				4-chloro-2-[[oxo-(4-propan-2-ylphenyl)methyl]amino]benzoic acid		VLUFRIZFMZCWCB-UHFFFAOYSA-N	CC(C)C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)Cl)C(=O)O	C17H16ClNO3	InChI=1S/C17H16ClNO3/c1-10(2)11-3-5-12(6-4-11)16(20)19-15-9-13(18)7-8-14(15)17(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)	317.767		chebi:22702		lincs	LSM-2199;	;formula	C17H16ClNO3
chebi:103617				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		ZCWFLIQXFDCFQH-MQBJWECPSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	C34H45N5O5	InChI=1S/C34H45N5O5/c1-24-20-39(25(2)23-40)34(42)30-19-29(37-33(41)28-12-16-36-17-13-28)8-9-31(30)44-26(3)7-5-6-18-43-32(24)22-38(4)21-27-10-14-35-15-11-27/h8-17,19,24-26,32,40H,5-7,18,20-23H2,1-4H3,(H,37,41)/t24-,25+,26+,32+/m0/s1	603.753		chebi:24995		lincs	LSM-14961;	;formula	C34H45N5O5
chebi:132389				hyponine E		PMRSIAJYXABCTQ-IWYQQVOHSA-N	hyponin E	C45H48N2O19	920.866	InChI=1S/C45H48N2O19/c1-21-22(2)38(52)65-35-33(60-24(4)49)37(62-26(6)51)44(20-58-23(3)48)36(61-25(5)50)32(63-39(53)27-12-9-15-46-18-27)30-34(64-41(55)29-14-11-17-57-29)45(44,43(35,8)56)66-42(30,7)19-59-40(54)28-13-10-16-47-31(21)28/h9-18,21-22,30,32-37,56H,19-20H2,1-8H3/t21?,22?,30-,32-,33+,34-,35+,36-,37+,42+,43+,44-,45+/m1/s1	C1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(=O)C=5OC=CC5)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C)=O)COC(=O)C)OC(=O)C)OC(C=6C=CC=NC6)=O)[C@@](COC(C7=C(C1C)N=CC=C7)=O)(C)O4)C)[H])=O)C	7-(nicotinoyloxy)-O(5)-furanoyl-O(5)-deacetyl-7-deoxo-evonine		chebi:47622	chebi:25106	chebi:50856		cas	226975-99-1;	;knapsack	C00039396;	;formula	C45H48N2O19
chebi:46789				hydroxyether		hydroxyether		chebi:30879	chebi:25698		
chebi:58285				7-methylguanosine 5'-phosphate(1-)		InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p-1/t4-,6-,7-,10-/m1/s1	C11H15N5O8P	C[n+]1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	7-methylguanosine 5'-phosphate	376.23930	N(7)-methylguanosine 5'-phosphate	7-methyl-5'-O-phosphonatoguanosine	7-methylguanosine 5'-phosphate anion	AOKQNZVJJXPUQA-KQYNXXCUSA-M				reaxys	6023653;	;formula	C11H15N5O8P
chebi:123301				3-[4-(4-chlorophenyl)-1-piperazinyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione		C21H22ClN3O3	VRAPZTFJWHSKHS-UHFFFAOYSA-N	InChI=1S/C21H22ClN3O3/c1-28-18-8-6-17(7-9-18)25-20(26)14-19(21(25)27)24-12-10-23(11-13-24)16-4-2-15(22)3-5-16/h2-9,19H,10-14H2,1H3	COC1=CC=C(C=C1)N2C(=O)CC(C2=O)N3CCN(CC3)C4=CC=C(C=C4)Cl	399.871				lincs	LSM-34743;	;formula	C21H22ClN3O3
chebi:33536				dihydroxidosulfur		66.08068	HRKQOINLCJTGBK-UHFFFAOYSA-N	H2O2S	sulfoxylic acid	H2SO2	sulfanediol	dihydroxidosulfur	InChI=1S/H2O2S/c1-3-2/h1-2H	[H]OSO[H]	[S(OH)2]				gmelin	1452;	;formula	H2O2S
chebi:124804				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	C25H33N3O6S	DSCRZSGNLFEQTL-YZZKKUAISA-N	503.613	InChI=1S/C25H33N3O6S/c1-17-14-28(18(2)16-29)25(31)21-13-20(26-24(30)12-19-8-6-5-7-9-19)10-11-22(21)34-23(17)15-27(3)35(4,32)33/h5-11,13,17-18,23,29H,12,14-16H2,1-4H3,(H,26,30)/t17-,18+,23+/m0/s1		chebi:22160		lincs	LSM-36246;	;formula	C25H33N3O6S
chebi:4946		chebi:67552		euxanthone		purrenone	C13H8O4	1,7-dihydroxy-9H-xanthen-9-one	KDXFPEKLLFWHMN-UHFFFAOYSA-N	1,7-Dihydroxyxanthone	228.20020	Oc1ccc2oc3cccc(O)c3c(=O)c2c1	InChI=1S/C13H8O4/c14-7-4-5-10-8(6-7)13(16)12-9(15)2-1-3-11(12)17-10/h1-6,14-15H	eyxanthone		chebi:51149		kegg	C10061;	;hmdb	HMDB30724;	;formula	C13H8O4	228.20020;	;cas	529-61-3;	;reaxys	207044;	;knapsack	C00002949	C00029364;	;pmid	12451499	10665986	16678494	21428375	11488451	20097048	17825492
chebi:115638				1-[[(4-bromo-2-methyl-3-pyrazolyl)-oxomethyl]amino]-3-(2-methoxy-5-methylphenyl)thiourea		C14H16BrN5O2S	398.279	InChI=1S/C14H16BrN5O2S/c1-8-4-5-11(22-3)10(6-8)17-14(23)19-18-13(21)12-9(15)7-16-20(12)2/h4-7H,1-3H3,(H,18,21)(H2,17,19,23)	CC1=CC(=C(C=C1)OC)NC(=S)NNC(=O)C2=C(C=NN2C)Br	SNWMANMTUVGILJ-UHFFFAOYSA-N		chebi:51683		lincs	LSM-27095;	;formula	C14H16BrN5O2S
chebi:63143				beta(1->4)-D-galactopentaose		InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27+,28+,29+,30+/m1/s1	FTNIPWXXIGNQQF-CRENBMRLSA-N	beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose	C30H52O26	beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp	828.71830	OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O				reaxys	8384102;	;formula	C30H52O26
chebi:130629				[(2S,3S)-1-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(4-oxanyl)methanone		DGNOTBMHYXHUKB-PKTZIBPZSA-N	C1COCCC1C(=O)N2CC3(C2)[C@H]([C@H](N3CC4=CC=CC=C4F)CO)C5=CC=CC=C5	424.509	InChI=1S/C25H29FN2O3/c26-21-9-5-4-8-20(21)14-28-22(15-29)23(18-6-2-1-3-7-18)25(28)16-27(17-25)24(30)19-10-12-31-13-11-19/h1-9,19,22-23,29H,10-17H2/t22-,23+/m1/s1	C25H29FN2O3				lincs	LSM-42178;	;formula	C25H29FN2O3
chebi:38739				trihydroxyflavanone		trihydroxyflavanones		chebi:24697		formula	
chebi:89116				PI(20:3(8Z,11Z,14Z)/20:3(5Z,8Z,11Z))		PIno(40:6)	Phosphatidylinositol(20:3w6/20:3w9)	InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23-26,30,32,41,44-49,52-56H,3-10,12,14-16,21-22,27-29,31,33-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,20-18-,25-23-,26-24-,32-30-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	911.151	1-Homo-g-linolenoyl-2-meadoyl-sn-glycero-3-phosphoinositol	PI(40:6)	Phosphatidylinositol(20:3n6/20:3n9)	PI(20:3n6/20:3n9)	PI(20:3w6/20:3w9)	PIno(20:3w6/20:3w9)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])(O)=O	[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	Phosphatidylinositol(40:6)	1-Homo-gamma-linolenoyl-2-meadoyl-sn-glycero-3-phosphoinositol	1-(8Z,11Z,14Z-Eicosatrienoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	NKHRADUJMPGKAJ-AHYNNTMTSA-N	C49H83O13P	PIno(20:3/20:3)	PI(20:3/20:3)	Phosphatidylinositol(20:3/20:3)	PIno(20:3n6/20:3n9)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09891;	;metacyc	Phosphatidylinositols;	;formula	C49H83O13P;	;pmid	20671299
chebi:71190				4-methoxy-4-oxo-3-phenylbutanoate		4-methoxy-4-oxo-3-phenylbutyrate	3-methoxycarbonyl-3-phenylbutanoate	3-methoxycarbonyl-3-phenylbutyrate	InChI=1S/C11H12O4/c1-15-11(14)9(7-10(12)13)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,13)/p-1	C11H11O4	C=1C=CC=CC1C(C(=O)OC)CC(=O)[O-]	4-methoxy-4-oxo-3-phenylbutanoate	207.203	KFUIOHIUIZFOOW-UHFFFAOYSA-M		chebi:35757		formula	C11H11O4
chebi:1368				3,4,3'-Tri-O-methylellagic acid		3,4,3'-Tri-O-methylellagic acid	C17H12O8	COc1cc2c3c(oc(=O)c4cc(O)c(OC)c(oc2=O)c34)c1OC	InChI=1S/C17H12O8/c1-21-9-5-7-11-10-6(16(19)25-15(11)13(9)23-3)4-8(18)12(22-2)14(10)24-17(7)20/h4-5,18H,1-3H3	LXEQIOGTMDLLEC-UHFFFAOYSA-N	344.273				cas	5145-53-9;	;kegg	C10836;	;knapsack	C00002678;	;formula	C17H12O8
chebi:112866				2-[[[[(4-fluorophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-(5-methyl-2-furanyl)-3-thiophenecarboxylic acid ethyl ester		CCOC(=O)C1=C(SC=C1C2=CC=C(O2)C)NC(=S)NC(=O)C3=CC=C(C=C3)F	C20H17FN2O4S2	432.491	InChI=1S/C20H17FN2O4S2/c1-3-26-19(25)16-14(15-9-4-11(2)27-15)10-29-18(16)23-20(28)22-17(24)12-5-7-13(21)8-6-12/h4-10H,3H2,1-2H3,(H2,22,23,24,28)	MZEOTZUKMDFVAD-UHFFFAOYSA-N				lincs	LSM-24276;	;formula	C20H17FN2O4S2
chebi:48029				4-methyleneglutamic acid		gamma-methylene glutamic acid	159.14000	2-amino-4-methylidenepentanedioic acid	NC(CC(=C)C(O)=O)C(O)=O	4-methyleneglutamic acid	4-methylideneglutamic acid	C6H9NO4	4-methylene-DL-glutamic acid	RCCMXKJGURLWPB-UHFFFAOYSA-N	InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)		chebi:83925		beilstein	1812478	1724836;	;cas	7150-74-5;	;formula	C6H9NO4
chebi:133798				14-HPDoPE(n-3)(1-)		XHMXFEYXNLBDKE-GZVODVPDSA-M	361.496	InChI=1S/C22H34O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10,12-13,15-16,19,21,25H,2,5,8-9,11,14,17-18,20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,15-12-,19-16+	[O-]C(CCCCC/C=C\\C/C=C\\C=C\\C(C/C=C\\C/C=C\\CC)OO)=O	14-HPDPA(n-3)(1-)	C22H33O4	14-hydroperoxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoate	14-hydroperoxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoate(1-)		chebi:131864		pmid	19324874;	;formula	C22H33O4
chebi:89944				1-Penten-3-ol		C5H10O	C=CC(CC)O	alpha-Ethylallyl alcohol	1-Pentene-3-ol	pent-1-en-3-ol	Ethyl vinyl carbinol	1-Ethylallyl alcohol	Vinyl ethyl carbinol	1-Penten-3-ol (E)	FEMA 3584	Ethylvinylcarbinol	86.132	VHVMXWZXFBOANQ-UHFFFAOYSA-N	Penten-3-ol	InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3	Pent-1-en-3-ol		chebi:30879		cas	616-25-1;	;hmdb	HMDB31605;	;pmid	21386183;	;formula	C5H10O
chebi:107360				N-[[4-(4-morpholinylmethyl)anilino]-sulfanylidenemethyl]-3-(3-nitrophenyl)-2-propenamide		C21H22N4O4S	InChI=1S/C21H22N4O4S/c26-20(9-6-16-2-1-3-19(14-16)25(27)28)23-21(30)22-18-7-4-17(5-8-18)15-24-10-12-29-13-11-24/h1-9,14H,10-13,15H2,(H2,22,23,26,30)	JDZIERLOPXSINW-UHFFFAOYSA-N	426.491	C1COCCN1CC2=CC=C(C=C2)NC(=S)NC(=O)C=CC3=CC(=CC=C3)[N+](=O)[O-]				lincs	LSM-18714;	;formula	C21H22N4O4S
chebi:109555				N-(3-ethynylphenyl)-6,7-dimethoxy-4-quinazolinamine		305.331	C18H15N3O2	InChI=1S/C18H15N3O2/c1-4-12-6-5-7-13(8-12)21-18-14-9-16(22-2)17(23-3)10-15(14)19-11-20-18/h1,5-11H,2-3H3,(H,19,20,21)	COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OC	XOTGKYTUNDYTBS-UHFFFAOYSA-N				lincs	LSM-20982;	;formula	C18H15N3O2
chebi:118483				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]urea		C19H28N4O5	InChI=1S/C19H28N4O5/c1-12-18(13(2)28-22-12)21-19(26)20-15-7-6-14(27-16(15)11-24)10-17(25)23-8-4-3-5-9-23/h6-7,14-16,24H,3-5,8-11H2,1-2H3,(H2,20,21,26)/t14-,15+,16-/m0/s1	VMTZMCYUUHONMK-XHSDSOJGSA-N	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)N3CCCCC3	392.450				lincs	LSM-29932;	;formula	C19H28N4O5
chebi:104084				2-(4,5-dihydro-1H-imidazol-2-ylthio)-N-(4-methylphenyl)acetamide		249.334	InChI=1S/C12H15N3OS/c1-9-2-4-10(5-3-9)15-11(16)8-17-12-13-6-7-14-12/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)	CC1=CC=C(C=C1)NC(=O)CSC2=NCCN2	CHQVJNYCKRTYRO-UHFFFAOYSA-N	C12H15N3OS		chebi:13248		lincs	LSM-15442;	;formula	C12H15N3OS
chebi:66761				Platycodon saponin 1		C36H58O13	InChI=1S/C36H58O13/c1-30(2)8-9-35-21(12-30)36(49-29(35)46)22(41)10-20-31(3)11-17(40)27(48-28-26(45)25(44)24(43)18(14-37)47-28)34(15-38,16-39)19(31)6-7-32(20,4)33(36,5)13-23(35)42/h17-28,37-45H,6-16H2,1-5H3/t17-,18+,19+,20+,21+,22-,23+,24+,25-,26+,27-,28-,31-,32+,33-,35+,36+/m0/s1	698.83790	3-O-beta-D-glucopyranosyl-2beta,12alpha,16alpha,23,24-pentahydroxyoleanane-28(13)-lactone	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C[C@H](O)[C@]24OC(=O)[C@@]5(CCC(C)(C)C[C@@]25[H])[C@H](O)C[C@@]34C)C1(CO)CO	GOFIZNVEASPUFU-NFBWNAECSA-N				pmid	17851435;	;formula	C36H58O13
chebi:16613		chebi:24341	chebi:12624	chebi:5438	chebi:46146	chebi:14329		glutathionylspermidine		L-gamma-glutamyl-L-cysteinyl-N-{3-[(4-aminobutyl)amino]propyl}glycinamide	C17H34N6O5S	InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13-/m0/s1	N1-(gamma-L-Glutamyl-L-cysteinyl-glycyl)-spermidine	NEDQLXHBVHSKNV-STQMWFEESA-N	Glutathionylspermidine	NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O	434.55530				beilstein	6540906;	;drugbank	DB03295;	;kegg	C05730;	;formula	C17H34N6O5S;	;cas	33932-35-3
chebi:65414				antrocapmphin A		COc1cc(OC)c(C#CC(C)=C)c(C)c1OC	InChI=1S/C15H18O3/c1-10(2)7-8-12-11(3)15(18-6)14(17-5)9-13(12)16-4/h9H,1H2,2-6H3	1,2,5-trimethoxy-3-methyl-4-(3-methylbut-3-en-1-yn-1-yl)benzene	C15H18O3	CPPLWBNAWKMJON-UHFFFAOYSA-N	246.30160		chebi:51683		pmid	17559265	21088769	20128588;	;formula	C15H18O3;	;reaxys	11184575
chebi:16929		chebi:12842	chebi:26699	chebi:10647		sn-glycero-3-phosphoethanolamine		sn-glycero-3-Phosphoethanolamine	JZNWSCPGTDBMEW-YFKPBYRVSA-N	C5H14NO6P	[H][C@](O)(CO)COP(O)(=O)OCCN	InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1	215.14156	2-aminoethyl (2S)-2,3-dihydroxypropyl hydrogen phosphate	Glycerophosphoethanolamine		chebi:52330		kegg	C01233;	;formula	C5H14NO6P
chebi:105018				LSM-16381		InChI=1S/C26H23N5O3/c1-18-22(26(34)31(30(18)2)21-16-10-5-11-17-21)28-29-23(24(32)19-12-6-3-7-13-19)25(33)27-20-14-8-4-9-15-20/h3-17,23H,1-2H3,(H,27,33)	453.494	ZLILEVZYOSFGJO-UHFFFAOYSA-N	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=NC(C(=O)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4	C26H23N5O3		chebi:76224		lincs	LSM-16381;	;formula	C26H23N5O3
chebi:69132				aignopsanoic acid A		250.33340	InChI=1S/C15H22O3/c1-10-5-4-7-15(3)13(18)11(9-12(16)17)6-8-14(10,15)2/h9-10H,4-8H2,1-3H3,(H,16,17)/b11-9-/t10-,14+,15+/m0/s1	(2Z)-2-[(4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]acetic acid	RIUVXDXRPZIYCQ-HRUWLGOTSA-N	C[C@H]1CCC[C@]2(C)C(=O)\\C(CC[C@]12C)=C/C(O)=O	C15H22O3		chebi:23482		pmid	22129061;	;formula	C15H22O3
chebi:125177				N-[3-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-spiro[indole-3,2'-oxolane]yl]methyl]phenyl]acetamide		GVBLVLNWRIZMPQ-MREBWLGESA-N	C[C@@H]1[C@H]([C@@H](O[C@]12C3=CC=CC=C3N(C2=O)CC4=CC(=CC=C4)NC(=O)C)CCO)[Si](C)(C)C5=CC=C(C=C5)OC	C32H38N2O5Si	InChI=1S/C32H38N2O5Si/c1-21-30(40(4,5)26-15-13-25(38-3)14-16-26)29(17-18-35)39-32(21)27-11-6-7-12-28(27)34(31(32)37)20-23-9-8-10-24(19-23)33-22(2)36/h6-16,19,21,29-30,35H,17-18,20H2,1-5H3,(H,33,36)/t21-,29+,30-,32+/m1/s1	558.741		chebi:13248	chebi:22160		lincs	LSM-36643;	;formula	C32H38N2O5Si
chebi:111699				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		C22H31N5O5	445.513	MPDMLCBONFVZSW-VBHSOAQHSA-N	InChI=1S/C22H31N5O5/c1-12-10-27(13(2)11-28)21(29)16-7-6-8-17(20(16)31-18(12)9-23-5)24-22(30)25-19-14(3)26-32-15(19)4/h6-8,12-13,18,23,28H,9-11H2,1-5H3,(H2,24,25,30)/t12-,13+,18+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CNC)[C@@H](C)CO		chebi:35618		lincs	LSM-23113;	;formula	C22H31N5O5
chebi:69899				PM060054		CCc1c(OC)oc(\\C=C\\C(C)C\\C=C\\C(C)=C\\C(C)C(O)C(\\C)=C\\C)c(C)c1=O	C26H38O4	3-Ethyl-6-[(1E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyl-1,5,7,11-tridecatetraen-1-yl]-2-methoxy-5-methyl-4H-pyran-4-one	414.57750	InChI=1S/C26H38O4/c1-9-19(5)24(27)20(6)16-18(4)13-11-12-17(3)14-15-23-21(7)25(28)22(10-2)26(29-8)30-23/h9,11,13-17,20,24,27H,10,12H2,1-8H3/b13-11+,15-14+,18-16+,19-9+	RZWLIPXWCCRKLN-PADIHOPFSA-N				pmid	21718029;	;formula	C26H38O4
chebi:43275		chebi:43273	chebi:32911		hexadecane-1-sulfonyl fluoride		InChI=1S/C16H33FO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3	hexadecanesulfonyl fluoride	1-hexadecanesulfonyl fluoride	QIVFMUVBIHIZAM-UHFFFAOYSA-N	C16H33FO2S	CCCCCCCCCCCCCCCCS(F)(=O)=O	1-HEXADECYLSULFONYL FLUORIDE	hexadecane-1-sulfonyl fluoride	308.49642				cas	86855-26-7;	;drugbank	DB02035;	;pdbechem	HSF;	;beilstein	4411921;	;formula	308.49642	C16H33FO2S
chebi:65304		chebi:58258		N-tetradecanoylglycylpeptide(1-)		N-tetradecanoyl-glycylpeptide	355.49220	C19H35N2O4				formula	355.49220	C19H35N2O4
chebi:80447				9(S)-HOTrE		9(S)-HOT	(9S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid	C(CCCC(O)=O)CCC[C@@H](/C=C/C=C\\C/C=C\\CC)O	9S-HOTrE	C18H30O3	294.430	(9S)-(10E,12Z,15Z)-9-Hydroxyoctadecatri-10,12,15-enoic acid	(9S,10E,12Z,15Z)-9-hydroxyoctadecatrienoic acid	RIGGEAZDTKMXSI-MEBVTJQTSA-N	9-Hydroxy-10,12,15-octadecatrienoic acid	InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1		chebi:72625		kegg	C16326;	;formula	C18H30O3;	;lipid_maps_instance	LMFA02000024;	;cas	89886-42-0;	;pmid	21481031	23370715	23479199	12882150	2598926	27073862	24258601	10830513;	;knapsack	C00048303;	;reaxys	5750403
chebi:68420				plakortone L		ZACGRLMWLYWKER-RNXOBYDBSA-N	(3aS,5S,6aS)-5,6a-dimethyl-5-(12-phenyldodecyl)tetrahydrofuro[3,2-b]furan-2(3H)-one	C26H40O3	400.59400	[H][C@]12CC(=O)O[C@@]1(C)C[C@](C)(CCCCCCCCCCCCc1ccccc1)O2	InChI=1S/C26H40O3/c1-25(21-26(2)23(28-25)20-24(27)29-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,23H,3-10,12,15-16,19-21H2,1-2H3/t23-,25-,26-/m0/s1		chebi:37581		reaxys	21309201;	;formula	C26H40O3;	;pmid	21261297
chebi:42905		chebi:6222	chebi:42904		alpha-L-galactose		WQZGKKKJIJFFOK-SXUWKVJYSA-N	L-Galactose	180.15588	C6H12O6	OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m0/s1	alpha-L-galactopyranose		chebi:37619		beilstein	1723631;	;pdbechem	GXL;	;kegg	C01825;	;formula	180.15588	C6H12O6;	;cas	15572-79-9;	;reaxys	1723631;	;metacyc	CPD-13428
chebi:18151		chebi:18158	chebi:15028	chebi:8783	chebi:26525	chebi:14581	chebi:60024	chebi:6748		menaquinol		a menaquinol	C11H10O2(C5H8)n	Menaquinol	Reduced menaquinone	Reduced vitamin K2	Vitamin K2 hydroquinone				kegg	C05819;	;formula	C11H10O2(C5H8)n
chebi:100189				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		530.570	C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCCC6=CC=CC=C6	C30H30N2O7	InChI=1S/C30H30N2O7/c33-16-27-29-23(14-21(38-27)15-28(34)31-11-10-18-4-2-1-3-5-18)22-13-20(7-9-24(22)39-29)32-30(35)19-6-8-25-26(12-19)37-17-36-25/h1-9,12-13,21,23,27,29,33H,10-11,14-17H2,(H,31,34)(H,32,35)/t21-,23+,27+,29-/m0/s1	WERZBRNJFLNQTM-HTMHUVIFSA-N				lincs	LSM-11566;	;formula	C30H30N2O7
chebi:89667				PC(18:0/14:1(9Z))		PC aa C32:1	Phosphatidylcholine(18:0/14:1n5)	Phosphatidylcholine(32:1)	PC(18:0/14:1n5)	Lecithin	GPCho(18:0/14:1w5)	InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h13,15,38H,6-12,14,16-37H2,1-5H3/b15-13-/t38-/m1/s1	GPCho(32:1)	trimethyl(2-{[(2R)-3-(octadecanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium	C40H78NO8P	PC(18:0/14:1)	PC(32:1)	GPCho(18:0/14:1n5)	Phosphatidylcholine(18:0/14:1w5)	Phosphatidylcholine(18:0/14:1)	732.025	PC(18:0/14:1w5)	DHRQNMSQBJKUCK-IUXSEFJDSA-N	1-Stearoyl-2-myristoleoyl-sn-glycero-3-phosphocholine	GPCho(18:0/14:1)	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08032;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C40H78NO8P;	;pmid	24023812
chebi:120514				2-[5-[(3-chlorophenyl)thio]-2-thiophenyl]pyridine		OVDSJRWWDQHNEL-UHFFFAOYSA-N	C1=CC=NC(=C1)C2=CC=C(S2)SC3=CC(=CC=C3)Cl	InChI=1S/C15H10ClNS2/c16-11-4-3-5-12(10-11)18-15-8-7-14(19-15)13-6-1-2-9-17-13/h1-10H	C15H10ClNS2	303.832		chebi:35683		lincs	LSM-31957;	;formula	C15H10ClNS2
chebi:66480				sibiskoside		1-O-beta-D-glucopyranosyl-geraniol-5,10-olide	AYOGZIXAHOAPOK-QKAQTOFFSA-N	C16H24O8	CC(C)=C[C@H]1C\\C(=C\\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1	InChI=1S/C16H24O8/c1-8(2)5-10-6-9(15(21)23-10)3-4-22-16-14(20)13(19)12(18)11(7-17)24-16/h3,5,10-14,16-20H,4,6-7H2,1-2H3/b9-3-/t10-,11+,12+,13-,14+,16+/m0/s1	344.35700	(2Z)-2-[(5R)-5-(2-methylprop-1-en-1-yl)-2-oxodihydrofuran-3(2H)-ylidene]ethyl beta-D-glucopyranoside		chebi:37581	chebi:37668	chebi:22798		reaxys	19888886;	;formula	C16H24O8;	;pmid	19787420	19252323
chebi:80713				Citreoviridin		COc1cc(=O)oc(\\C=C\\C=C\\C=C\\C(C)=C\\[C@]2(C)O[C@H](C)[C@](C)(O)[C@H]2O)c1C	402.48070	C23H30O6	JLSVDPQAIKFBTO-OMCRQDLASA-N	InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+/t17-,21+,22+,23+/m1/s1		chebi:75885		cas	25425-12-1;	;kegg	C16766;	;formula	C23H30O6
chebi:72614				(2E,4E)-deca-2,4-dienoic acid		YKHVVNDSWHSBPA-BLHCBFLLSA-N	CCCCC\\C=C\\C=C\\C(O)=O	168.23280	C10H16O2	InChI=1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-9H,2-5H2,1H3,(H,11,12)/b7-6+,9-8+	trans,trans-2,4-decadienoic acid	(2E,4E)-2,4-decadienoic acid		chebi:26208	chebi:59554		cas	30361-33-2;	;reaxys	1721996;	;formula	C10H16O2
chebi:97033				LSM-8412		PPFWZCPDKUHMOP-CTVOUCONSA-N	InChI=1S/C30H36N2O4S/c1-23-19-32(24(2)22-33)37(34,35)30-17-16-26(15-14-25-10-6-4-7-11-25)18-28(30)36-29(23)21-31(3)20-27-12-8-5-9-13-27/h4-18,23-24,29,33H,19-22H2,1-3H3/t23-,24+,29+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO	C30H36N2O4S	520.685				lincs	LSM-8412;	;formula	C30H36N2O4S
chebi:112846				2-[5-[(1-methyl-2-pyrrolyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]propanoic acid		FKAZWCQRSJHSCC-UHFFFAOYSA-N	InChI=1S/C12H12N2O3S2/c1-7(11(16)17)14-10(15)9(19-12(14)18)6-8-4-3-5-13(8)2/h3-7H,1-2H3,(H,16,17)	CC(C(=O)O)N1C(=O)C(=CC2=CC=CN2C)SC1=S	C12H12N2O3S2	296.368				lincs	LSM-24256;	;formula	C12H12N2O3S2
chebi:119601				N-[[(2S,3S)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C25H35N5O5S	517.643	InChI=1S/C25H35N5O5S/c1-17-12-30(18(2)15-31)25(32)21-10-20(19-8-6-5-7-9-19)11-26-24(21)35-22(17)13-29(4)36(33,34)23-14-28(3)16-27-23/h8,10-11,14,16-18,22,31H,5-7,9,12-13,15H2,1-4H3/t17-,18+,22+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@H](C)CO	LKPBUWUQVMPFSV-NJNPRVFISA-N		chebi:35618		lincs	LSM-31047;	;formula	C25H35N5O5S
chebi:123896				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		InChI=1S/C28H44F3N3O5/c1-19-16-34(20(2)18-35)27(37)23-15-22(32(4)5)10-11-24(23)39-21(3)9-7-8-14-38-25(19)17-33(6)26(36)12-13-28(29,30)31/h10-11,15,19-21,25,35H,7-9,12-14,16-18H2,1-6H3/t19-,20+,21+,25+/m0/s1	C28H44F3N3O5	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	IUWUHICBQVKRRR-UWHHFBIGSA-N	559.662		chebi:24995		lincs	LSM-35338;	;formula	C28H44F3N3O5
chebi:129303				1-[(3aS,4R,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(3-pyridinyl)ethanone		CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CC(=CC=C4)F)C(=O)CC5=CN=CC=C5)CO	InChI=1S/C26H26FN3O2/c1-29-23-8-7-19(18-5-2-6-20(27)13-18)14-22(23)26-21(24(29)16-31)9-11-30(26)25(32)12-17-4-3-10-28-15-17/h2-8,10,13-15,21,24,26,31H,9,11-12,16H2,1H3/t21-,24+,26-/m1/s1	GPKOVPMMPCOHRN-LJGDZFJRSA-N	431.503	C26H26FN3O2				lincs	LSM-40854;	;formula	C26H26FN3O2
chebi:5196				furcatin		OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(CC=C)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	428.43030	InChI=1S/C20H28O10/c1-2-3-11-4-6-12(7-5-11)29-18-16(24)15(23)14(22)13(30-18)8-27-19-17(25)20(26,9-21)10-28-19/h2,4-7,13-19,21-26H,1,3,8-10H2/t13-,14-,15+,16-,17+,18-,19-,20-/m1/s1	HLTAEJNADMCLOV-LTRJMQNCSA-N	C20H28O10	4-(prop-2-en-1-yl)phenyl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-beta-D-glucopyranoside	beta-D-apiofuranosyl-(1->6)-D-glucopyranosyl-4-(prop-2-en-1-yl)phenyl				kegg	C10458;	;formula	C20H28O10;	;cas	499-33-2;	;metacyc	CPD-14703;	;knapsack	C00002745;	;reaxys	6444066
chebi:116642				2-pentan-3-yl-1H-imidazole		CCC(CC)C1=NC=CN1	138.210	FPLOWPOUHNRUMN-UHFFFAOYSA-N	InChI=1S/C8H14N2/c1-3-7(4-2)8-9-5-6-10-8/h5-7H,3-4H2,1-2H3,(H,9,10)	C8H14N2				lincs	LSM-28097;	;formula	C8H14N2
chebi:34631				chlorpyrifos		Trichlorpyrphos	350.58644	Chlorpyrifos	InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3	SBPBAQFWLVIOKP-UHFFFAOYSA-N	m-Chlorpyrifos	O,O-diethyl O-(3,5,6-trichloropyridin-2-yl) thiophosphate	O,O-diethyl O-(3,5,6-trichloropyridin-2-yl) phosphorothioate	Chlorpyriphos	Chlorpyrifos-ethyl	Phosphorothioic acid, O,O-diethyl O-(3,5,6-trichloro-2-pyridinyl) ester	CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl	C9H11Cl3NO3PS	o,o-Diethyl-o-(3,5,6-trichloro-2-pyridyl)phosphorothioate				wikipedia	Chlorpyrifos;	;pesticides	chlorpyrifos;	;kegg	C14322	D07688;	;hmdb	HMDB41856;	;formula	C9H11Cl3NO3PS;	;cas	2921-88-2;	;beilstein	1545756;	;reaxys	1545756;	;pmid	18166376	11882345
chebi:59018				N-methylcyclohexylamine		C7H15N	(Methylamino)cyclohexane	CNC1CCCCC1	N-methylcyclohexanamine	N-Methylcyclohexanamine	113.20070	1-Methylcyclohexylamine	Cyclohexylmethylamine	Methylcyclohexylamine	N-Methyl-N-cyclohexylamine	InChI=1S/C7H15N/c1-8-7-5-3-2-4-6-7/h7-8H,2-6H2,1H3	N-Cyclohexyl-N-methylamine	XTUVJUMINZSXGF-UHFFFAOYSA-N	N-Cyclohexylmethylamine		chebi:50981		cas	100-60-7;	;formula	C7H15N;	;gmelin	363150;	;beilstein	1523664;	;pmid	1249163;	;reaxys	1523664
chebi:118146				N-[(2S,3S,6S)-6-[2-(4-cyclopropyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide		C19H25N5O3	C1C[C@@H]([C@H](O[C@@H]1CCN2C=C(N=N2)C3CC3)CO)NC(=O)C4=CN=CC=C4	371.434	InChI=1S/C19H25N5O3/c25-12-18-16(21-19(26)14-2-1-8-20-10-14)6-5-15(27-18)7-9-24-11-17(22-23-24)13-3-4-13/h1-2,8,10-11,13,15-16,18,25H,3-7,9,12H2,(H,21,26)/t15-,16-,18+/m0/s1	HDVOKISSOHDMNH-XYJFISCASA-N				lincs	LSM-29595;	;formula	C19H25N5O3
chebi:112966				N-(2-furanylmethyl)-2-benzofurancarboxamide		C1=CC=C2C(=C1)C=C(O2)C(=O)NCC3=CC=CO3	C14H11NO3	InChI=1S/C14H11NO3/c16-14(15-9-11-5-3-7-17-11)13-8-10-4-1-2-6-12(10)18-13/h1-8H,9H2,(H,15,16)	KHXYMKAYAUKIKZ-UHFFFAOYSA-N	241.243				lincs	LSM-24376;	;formula	C14H11NO3
chebi:110486				2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		JQYAUOPJHODSNH-XOQZDTPSSA-N	487.977	C25H30ClN3O5	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl	InChI=1S/C25H30ClN3O5/c1-29(2)13-24(32)28-17-7-8-21-19(9-17)20-10-18(33-22(14-30)25(20)34-21)11-23(31)27-12-15-3-5-16(26)6-4-15/h3-9,18,20,22,25,30H,10-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,20+,22+,25-/m1/s1		chebi:22475		lincs	LSM-21933;	;formula	C25H30ClN3O5
chebi:114479				1-(2,5-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethanone		278.396	CC1=CC(=C(C=C1)C)C(=O)CSC2=NN=C(S2)C	C13H14N2OS2	QSDZQYFLMUTYCK-UHFFFAOYSA-N	InChI=1S/C13H14N2OS2/c1-8-4-5-9(2)11(6-8)12(16)7-17-13-15-14-10(3)18-13/h4-6H,7H2,1-3H3		chebi:76224		lincs	LSM-25940;	;formula	C13H14N2OS2
chebi:71857				phosphatidylethanolamine O-38:4 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	754.0716	phosphatidylethanolamine(O-38:4)	PE O-38:4	C43H80NO7P	PE(O-38:4)		chebi:68488		formula	C43H80NO7P
chebi:70359				3-acetyleriocasin C, (rel)-		InChI=1S/C24H34O7/c1-13(11-25)16-6-7-18-17(10-16)20(28)21(29)22-23(18,4)9-8-19(31-15(3)27)24(22,5)12-30-14(2)26/h11,16-19,21-22,29H,1,6-10,12H2,2-5H3/t16-,17-,18-,19+,21-,22+,23+,24-/m1/s1	LKBMNVLYWWORRA-QLKQUVKYSA-N	C24H34O7	[H][C@@]12C[C@@H](CC[C@@]1([H])[C@]1(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)C2=O)C(=C)C=O	434.52260	rel-6beta,19-diacetoxy-6beta-hydroxy-7,16-dioxo-ent-abieta-15(17)-ene				pmid	20949916;	;formula	C24H34O7
chebi:100256				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C28H27N3O7	InChI=1S/C28H27N3O7/c32-14-25-27-21(11-19(37-25)12-26(33)30-13-18-3-1-2-8-29-18)20-10-17(5-7-22(20)38-27)31-28(34)16-4-6-23-24(9-16)36-15-35-23/h1-10,19,21,25,27,32H,11-15H2,(H,30,33)(H,31,34)/t19-,21-,25+,27+/m1/s1	517.531	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=CC=N6	FEEKZGTVSGSFLP-FALQBERWSA-N				lincs	LSM-11631;	;formula	C28H27N3O7
chebi:112649				3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		NYFKVVDOCVTYTM-PNCHPQGNSA-N	C25H36N6O6	InChI=1S/C25H36N6O6/c1-17-13-30(18(2)15-32)24(33)5-4-8-31-20(12-26-28-31)16-37-23(17)14-29(3)25(34)27-19-6-7-21-22(11-19)36-10-9-35-21/h6-7,11-12,17-18,23,32H,4-5,8-10,13-16H2,1-3H3,(H,27,34)/t17-,18-,23+/m1/s1	516.591	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@H](C)CO		chebi:24995		lincs	LSM-24059;	;formula	C25H36N6O6
chebi:33959				mu4-sulfido-quadro-tetracopper(3+)		Cu4S	InChI=1S/4Cu.S/q;3*+1;	[Cu]12[Cu+]3[Cu+]4[Cu+]1S234	[Cu4S](3+)	OVKZOIRTYZENKT-UHFFFAOYSA-N	mu4-sulfido-quadro-tetracopper(4Cu--Cu)(3+)	286.25000	[Cu4(mu4-S)](3+)		chebi:33730		formula	Cu4S
chebi:116053				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		InChI=1S/C31H35N5O4S/c1-20-16-36(17-22-11-13-32-14-12-22)21(2)19-40-26-10-9-23(15-24(26)31(38)35(3)18-27(20)39-4)33-29(37)30-34-25-7-5-6-8-28(25)41-30/h5-15,20-21,27H,16-19H2,1-4H3,(H,33,37)/t20-,21+,27+/m1/s1	VDJCKUULTDNAAX-BUEREQSYSA-N	573.708	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CC=NC=C5	C31H35N5O4S		chebi:24995		lincs	LSM-27509;	;formula	C31H35N5O4S
chebi:126264				(6S,7S,8S)-7-[4-(1-cyclopentenyl)phenyl]-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C25H26FN3O3	435.492	C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=C(C=C5)F	InChI=1S/C25H26FN3O3/c26-19-9-11-20(12-10-19)27-25(32)28-13-21-24(22(15-30)29(21)23(31)14-28)18-7-5-17(6-8-18)16-3-1-2-4-16/h3,5-12,21-22,24,30H,1-2,4,13-15H2,(H,27,32)/t21-,22-,24+/m1/s1	DSZQZOFAUISKMN-AKFKNWHVSA-N				lincs	LSM-37830;	;formula	C25H26FN3O3
chebi:82279				Cyclopenta[cd]pyrene		BZCXQYVNASLLQO-UHFFFAOYSA-N	C18H10	InChI=1S/C18H10/c1-2-11-4-6-13-7-5-12-8-9-15-10-14(3-1)16(11)18(13)17(12)15/h1-10H	c1cc2cc3cccc4ccc5ccc1c2c5c34	226.27200				cas	27208-37-3;	;kegg	C19173;	;formula	C18H10
chebi:130934				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		InChI=1S/C35H40N4O6/c1-22-16-39(23(2)20-40)35(42)28-15-26(36-34(41)14-25-18-38(4)29-8-6-5-7-27(25)29)10-12-30(28)45-33(22)19-37(3)17-24-9-11-31-32(13-24)44-21-43-31/h5-13,15,18,22-23,33,40H,14,16-17,19-21H2,1-4H3,(H,36,41)/t22-,23-,33+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)CC5=CC6=C(C=C5)OCO6)[C@H](C)CO	JVQYZDSRPVTFBX-CURJATOHSA-N	612.717	C35H40N4O6				lincs	LSM-42482;	;formula	C35H40N4O6
chebi:59445				chlormerodrin		chlormerodrina	COC(CNC(N)=O)C[Hg]Cl	C5H11ClHgN2O2	1-[3-(chloromercuri)-2-methoxypropyl]urea	[3-(carbamoylamino)-2-methoxypropyl](chloro)mercury	chlormerodrin	InChI=1S/C5H11N2O2.ClH.Hg/c1-4(9-2)3-7-5(6)8;;/h4H,1,3H2,2H3,(H3,6,7,8);1H;/q;;+1/p-1	chlormerodrine	chlormerodrinum	BJFGVYCULWBXKF-UHFFFAOYSA-M	367.20000	{3-[(aminocarbonyl)amino]-2-methoxypropyl}chloromercury				cas	62-37-3;	;beilstein	3735455;	;drugbank	DB00534;	;formula	C5H11ClHgN2O2;	;patent	US2635983	US2635982
chebi:131048				[(8R,9S,10R)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-(3-pyridinyl)methanone		KAWIPUFCWVTOPB-KLJDGLGGSA-N	C28H31N3O3	InChI=1S/C28H31N3O3/c1-34-26-9-3-2-8-23(26)20-10-12-21(13-11-20)27-24-18-30(28(33)22-7-6-14-29-17-22)15-4-5-16-31(24)25(27)19-32/h2-3,6-14,17,24-25,27,32H,4-5,15-16,18-19H2,1H3/t24-,25-,27-/m0/s1	COC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)C5=CN=CC=C5	457.565				lincs	LSM-42596;	;formula	C28H31N3O3
chebi:76603				chlorendic acid		C9H4Cl6O4	388.84400	Hexachloro-endo-methylenetetrahydrophthalic acid	1,4,5,6,7,7-Hexachlorobicyclo(2.2.1)-5-heptene-2,3-dicarboxylic acid	1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dicarboxylic acid	DJKGDNKYTKCJKD-UHFFFAOYSA-N	1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid	OC(=O)C1C(C(O)=O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl	InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)	Chlorendic acid		chebi:35692		wikipedia	Chlorendic_acid;	;kegg	C19204;	;formula	C9H4Cl6O4;	;cas	115-28-6;	;pmid	21089823	22584684	18961903	8792842	2629100	2197462	12748725	7120517	1367592	15318386	21850124;	;reaxys	8156979	1892213
chebi:91934				17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione		312.447	InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3	WDXRGPWQVHZTQJ-UHFFFAOYSA-N	C21H28O2	CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C				lincs	LSM-1874;	;formula	C21H28O2
chebi:60544				m-azobenzenesulfonic acid		NUUWITGRVBOIOF-BUHFOSPRSA-N	C12H10N2O3S	3-(2-phenyldiazenyl)-benzenesulfonic acid	OS(=O)(=O)c1cccc(c1)\\N=N\\c1ccccc1	InChI=1S/C12H10N2O3S/c15-18(16,17)12-8-4-7-11(9-12)14-13-10-5-2-1-3-6-10/h1-9H,(H,15,16,17)/b14-13+	m-(phenylazo)benzenesulfonic acid	azobenzene-4-sulfonic acid	262.28400	3-[(E)-phenyldiazenyl]benzenesulfonic acid		chebi:33555		beilstein	8486127;	;pmid	13897619;	;formula	C12H10N2O3S
chebi:129140				[(8S,9S,10R)-9-[4-(2-methylphenyl)phenyl]-6-(phenylmethyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C29H34N2O3S	InChI=1S/C29H34N2O3S/c1-22-9-5-6-12-26(22)24-13-15-25(16-14-24)29-27-19-30(17-7-8-18-31(27)28(29)20-32)35(33,34)21-23-10-3-2-4-11-23/h2-6,9-16,27-29,32H,7-8,17-21H2,1H3/t27-,28+,29+/m1/s1	490.659	TYDVUMQVQAFQQR-ULNSLHSMSA-N	CC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)S(=O)(=O)CC5=CC=CC=C5				lincs	LSM-40691;	;formula	C29H34N2O3S
chebi:70140				Agminoside C		C83H130O47	InChI=1S/C83H130O47/c1-14-29-51(30-27-25-23-21-19-17-15-16-18-20-22-24-26-28-31-106-33-52(97)77(104)105)119-79-70(129-82-74(117-49(12)95)71(114-46(9)92)66(112-44(7)90)56(123-82)36-109-41(4)87)64(103)65(53(32-84)120-79)126-81-75(118-50(13)96)73(116-48(11)94)68(58(125-81)38-111-43(6)89)127-83-76(72(115-47(10)93)67(113-45(8)91)57(124-83)37-110-42(5)88)130-80-69(62(101)60(99)55(122-80)35-108-40(3)86)128-78-63(102)61(100)59(98)54(121-78)34-107-39(2)85/h51-76,78-84,97-103H,14-38H2,1-13H3,(H,104,105)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63-,64+,65-,66-,67-,68-,69-,70-,71+,72+,73+,74-,75-,76-,78+,79-,80+,81+,82+,83+/m1/s1	GEUWMFGUPMBBEC-OXJRRYGVSA-N	[H][C@@]1(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1O[C@@]1([H])[C@@H](O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)O[C@]1([H])[C@@H](COC(C)=O)O[C@@H](O[C@]2([H])[C@@H](CO)O[C@@H](O[C@H](CCC)CCCCCCCCCCCCCCCCOC[C@@H](O)C(O)=O)[C@]([H])(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2O)[C@H](OC(C)=O)[C@H]1OC(C)=O	1879.89210				pmid	21087018;	;formula	C83H130O47
chebi:72705				cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)		InChI=1S/C50H56O30/c51-14-29-36(61)39(64)43(68)48(77-29)73-21-5-1-18(2-6-21)3-8-33(58)70-16-31-38(63)41(66)46(80-47-42(67)35(60)25(55)15-72-47)50(79-31)76-28-12-22-26(74-45(28)19-4-7-23(53)24(54)9-19)10-20(52)11-27(22)75-49-44(69)40(65)37(62)30(78-49)17-71-34(59)13-32(56)57/h1-12,25,29-31,35-44,46-51,55,60-69H,13-17H2,(H3-,52,53,54,56,57)/p+1/b8-3+/t25-,29-,30-,31-,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,46-,47+,48-,49-,50-/m1/s1	5-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-3-yl 6-O-{(2E)-3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoyl}-2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside	cyanidin 3-O-[6-O-(4-O-beta-D-glucopyranosyl-p-coumaroyl)-2-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyl]-5-O-(6-O-malonyl-beta-D-glucopyranoside)	C50H57O30	OC[C@H]1O[C@@H](Oc2ccc(\\C=C\\C(=O)OC[C@H]3O[C@@H](Oc4cc5c(O[C@@H]6O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]6O)cc(O)cc5[o+]c4-c4ccc(O)c(O)c4)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	cyanidin 3-O-[2''-O-(xylosyl) 6''-O-(p-O-(glucosyl)-p-coumaroyl)glucoside] 5- O-[6'''-O-(malonyl)glucoside]	1137.96960	Arabidopsis anthocyanin A8	NXTHTMNXJOEVLR-RBRVVFPSSA-O				reaxys	20322806;	;formula	C50H57O30;	;lipid_maps_instance	LMPK12010198
chebi:131154				3-[[2-(3-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-pyrimidinyl]amino]propanoic acid		C22H23N5O2	C1CN(CCC2=CC=CC=C21)C3=CC(=NC(=N3)C4=CN=CC=C4)NCCC(=O)O	InChI=1S/C22H23N5O2/c28-21(29)7-11-24-19-14-20(26-22(25-19)18-6-3-10-23-15-18)27-12-8-16-4-1-2-5-17(16)9-13-27/h1-6,10,14-15H,7-9,11-13H2,(H,28,29)(H,24,25,26)	LJIFOCRGDDQFJF-UHFFFAOYSA-N	389.451				lincs	LSM-42749;	;formula	C22H23N5O2
chebi:115393				N-[(4R,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C23H35N3O5	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C	ADNFOFPYARHFIV-WHSLLNHNSA-N	InChI=1S/C23H35N3O5/c1-7-8-22(28)24-18-9-10-20-19(11-18)23(29)25(5)13-21(30-6)15(2)12-26(17(4)27)16(3)14-31-20/h9-11,15-16,21H,7-8,12-14H2,1-6H3,(H,24,28)/t15-,16-,21-/m1/s1	433.542		chebi:24995		lincs	LSM-26850;	;formula	C23H35N3O5
chebi:129862				N-[(3S,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		C36H55N3O6S	YKADZYQVAJPHMU-NWMGRYHGSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4	InChI=1S/C36H55N3O6S/c1-26-14-17-32(18-15-26)46(42,43)37-31-16-19-34-33(21-31)36(41)39(28(3)25-40)22-27(2)35(44-20-10-9-11-29(4)45-34)24-38(5)23-30-12-7-6-8-13-30/h14-19,21,27-30,35,37,40H,6-13,20,22-25H2,1-5H3/t27-,28-,29-,35-/m0/s1	657.906		chebi:24995		lincs	LSM-41413;	;formula	C36H55N3O6S
chebi:125498				1,2,3,4-tetrahydroisoquinoline		133.191	C9H11N	C1CNCC2=CC=CC=C21	UWYZHKAOTLEWKK-UHFFFAOYSA-N	InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2				lincs	LSM-37002;	;formula	C9H11N
chebi:24470				haloamino acid		haloamino acids		chebi:83820		formula	
chebi:130479				[(2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-1-methylsulfonyl-4-[(propan-2-ylamino)methyl]-2-azetidinyl]methanol		392.557	KGZAQDPFIJVXCQ-HKBOAZHASA-N	C21H32N2O3S	CC(C)NC[C@@H]1[C@@H]([C@@H](N1S(=O)(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3	InChI=1S/C21H32N2O3S/c1-15(2)22-13-19-21(20(14-24)23(19)27(3,25)26)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h7,9-12,15,19-22,24H,4-6,8,13-14H2,1-3H3/t19-,20+,21+/m1/s1				lincs	LSM-42028;	;formula	C21H32N2O3S
chebi:64921				3,4-dihydroxy-5-polyprenylbenzoic acid		C7H6O4(C5H8)n		chebi:22723		formula	C7H6O4(C5H8)n
chebi:81109				Parishin C		728.64860	C32H40O19	PMVCHAWVCIWVLP-YVZHTWNFSA-N	InChI=1S/C32H40O19/c33-11-19-23(37)25(39)27(41)29(50-19)48-17-5-1-15(2-6-17)13-46-21(35)9-32(45,31(43)44)10-22(36)47-14-16-3-7-18(8-4-16)49-30-28(42)26(40)24(38)20(12-34)51-30/h1-8,19-20,23-30,33-34,37-42,45H,9-14H2,(H,43,44)/t19-,20-,23-,24-,25+,26+,27-,28-,29-,30+,32?/m1/s1	OC[C@H]1O[C@H](Oc2ccc(COC(=O)CC(O)(CC(=O)OCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)C(O)=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O				kegg	C17466;	;formula	C32H40O19
chebi:86715				lignin cw compound-2019		CCOC(\\C=C\\C=1C=CC(=C(C1/C(=C\\C=2C=CC(=C(C2)OC)O)/C(=O)OCC)O)OC)=O	WZIGBFZRJAQMLG-AAMUTCKCSA-N	InChI=1S/C24H26O8/c1-5-31-21(26)12-9-16-8-11-19(29-3)23(27)22(16)17(24(28)32-6-2)13-15-7-10-18(25)20(14-15)30-4/h7-14,25,27H,5-6H2,1-4H3/b12-9+,17-13+	442.16276779199995	C24H26O8				formula	C24H26O8
chebi:131713				xibornol		InChI=1S/C18H26O/c1-11-8-14(16(19)9-12(11)2)15-10-13-6-7-18(15,5)17(13,3)4/h8-9,13,15,19H,6-7,10H2,1-5H3/t13-,15+,18+/m1/s1	258.399	4,5-dimethyl-2-[(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]phenol	[C@]12(CC[C@@](C1(C)C)(C[C@H]2C3=C(C=C(C(=C3)C)C)O)[H])C	C18H26O	6-Isobornyl-3,4-xylenol	RNRHMQWZFJXKLZ-XUWXXGDYSA-N	xibornol	xibornolum	(exo)-4,5-Dimethyl-2-(1,7,7-trimethylbicyclo(2.2.1)hept-2-yl)phenol				wikipedia	Xibornol;	;kegg	D07433;	;formula	C18H26O;	;cas	13741-18-9;	;pmid	3396117	3807837	17531411	6529770	3253223	6399668	3627066	6537755	3146238	3366502	3526110	3900675	4028638;	;reaxys	2561603
chebi:127889				(2S)-2-[(4R,5R)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		IERISQUFPFVSDP-SWYRRKHMSA-N	C27H37N3O4S	InChI=1S/C27H37N3O4S/c1-20-16-30(21(2)19-31)35(32,33)27-12-11-24(23-9-5-4-6-10-23)14-25(27)34-26(20)18-29(3)17-22-8-7-13-28-15-22/h7-9,11-15,20-21,26,31H,4-6,10,16-19H2,1-3H3/t20-,21+,26+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CN=CC=C4)[C@@H](C)CO	499.667		chebi:35618		lincs	LSM-39445;	;formula	C27H37N3O4S
chebi:102259				2-[(3S,6aS,8R,10aS)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone		C23H34FN3O4	InChI=1S/C23H34FN3O4/c1-25-7-9-26(10-8-25)23(29)12-20-5-6-21-22(31-20)16-30-15-19(28)14-27(21)13-17-3-2-4-18(24)11-17/h2-4,11,19-22,28H,5-10,12-16H2,1H3/t19-,20+,21-,22+/m0/s1	435.533	UZQWVSGPDQQYNK-LNRXMEIDSA-N	CN1CCN(CC1)C(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3CC4=CC(=CC=C4)F)O				lincs	LSM-13613;	;formula	C23H34FN3O4
chebi:38893				2,3,5-trimethylphenyl methylcarbamate		InChI=1S/C11H15NO2/c1-7-5-8(2)9(3)10(6-7)14-11(13)12-4/h5-6H,1-4H3,(H,12,13)	2,3,5-Trimethylphenol methylcarbamate	C11H15NO2	2,3,5-Trimethylphenyl N-methylcarbamate	NYOKZHDTNBDPOB-UHFFFAOYSA-N	CNC(=O)Oc1cc(C)cc(C)c1C	methylcarbamic acid 2,3,5-trimethylphenyl ester	2,3,5-trimethylphenyl methylcarbamate	193.24234		chebi:23003		cas	2655-15-4;	;beilstein	2331082;	;kegg	C18957;	;reaxys	2331082;	;formula	C11H15NO2
chebi:95357				2-amino-N-[5-[6-(dimethylamino)-9-purinyl]-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl]-3-(4-methoxyphenyl)propanamide		471.510	CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O	InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)	C22H29N7O5	RXWNCPJZOCPEPQ-UHFFFAOYSA-N		chebi:36987		lincs	LSM-6734;	;formula	C22H29N7O5
chebi:44465				1-(5-\{[3-(1H-benzimidazol-2-yl)propanoyl]amino\}-5-deoxy-alpha-L-lyxofuranosyl)cytosine		4-amino-1-(5-{[3-(1H-benzimidazol-2-yl)propanoyl]amino}-5-deoxy-alpha-L-lyxofuranosyl)pyrimidin-2(1H)-one	[H]O[C@@]1([H])[C@@]([H])(O[C@@]([H])(C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])c2nc3c([H])c([H])c([H])c([H])c3n2[H])[C@@]1([H])O[H])n1c([H])c([H])c(nc1=O)N([H])[H]	4-AMINO-1-(5-{[3-(1H-BENZIMIDAZOL-2-YL)PROPANOYL]AMINO}-5-DEOXY-ALPHA-L-LYXOFURANOSYL)PYRIMIDIN-2(1H)-ONE	C19H22N6O5	414.41542	IHRYIMVLMZNCKA-FCRVUTKVSA-N	InChI=1S/C19H22N6O5/c20-13-7-8-25(19(29)24-13)18-17(28)16(27)12(30-18)9-21-15(26)6-5-14-22-10-3-1-2-4-11(10)23-14/h1-4,7-8,12,16-18,27-28H,5-6,9H2,(H,21,26)(H,22,23)(H2,20,24,29)/t12-,16+,17+,18+/m0/s1		chebi:26440		pdbechem	NVG;	;formula	C19H22N6O5
chebi:96755				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		AIVZVDBTBOXKNA-JQVVWYNYSA-N	C23H35N5O3	429.557	InChI=1S/C23H35N5O3/c1-18-12-28(19(2)16-29)23(30)10-7-11-27-14-21(24-25-27)17-31-22(18)15-26(3)13-20-8-5-4-6-9-20/h4-6,8-9,14,18-19,22,29H,7,10-13,15-17H2,1-3H3/t18-,19+,22-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-8134;	;formula	C23H35N5O3
chebi:82181				Perfluidone		InChI=1S/C14H12F3NO4S2/c1-10-9-12(23(19,20)11-5-3-2-4-6-11)7-8-13(10)18-24(21,22)14(15,16)17/h2-9,18H,1H3	WHTBVLXUSXVMEV-UHFFFAOYSA-N	379.37500	C14H12F3NO4S2	Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c1ccccc1		chebi:35358		cas	37924-13-3;	;kegg	C19054;	;formula	C14H12F3NO4S2
chebi:65987				gummiferaoside B		WWTIDCRMMJEMDR-WLGZQPPQSA-N	beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-D-mannopyranosyl-(1->2)-1-O-[(3beta,16alpha,21beta)-3-{[alpha-L-arabinopyranosyl-(1->2)-6-deoxy-beta-D-galactopyranosyl-(1->6)-[beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranosyl]oxy}-21-({(2E,6S)-6-[(6-deoxy-4-O-{(2E,6R)-6-[(6-deoxy-beta-D-glucopyranosyl)oxy]-2,6-dimethylocta-2,7-dienoyl}-beta-D-glucopyranosyl)oxy]-2,6-dimethylocta-2,7-dienoyl}oxy)-16-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](C)O[C@]([H])(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC(=O)[C@]23C[C@H](OC(=O)C(\\C)=C\\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\\C)=C\\CC[C@@](C)(O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)C=C)[C@H](O)[C@H]4O)C=C)C(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@]6([H])O[C@H](CO[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H](O)[C@H]1O	2156.34890	C102H162O48	InChI=1S/C102H162O48/c1-18-97(13,149-89-75(125)65(115)58(108)42(5)134-89)29-21-23-41(4)84(129)143-78-44(7)137-90(77(127)71(78)121)150-98(14,19-2)28-20-22-40(3)83(128)141-57-34-102(94(130)148-93-82(68(118)63(113)51(36-104)139-93)146-87-76(126)70(120)79(45(8)136-87)144-85-72(122)60(110)48(105)37-131-85)47(32-95(57,9)10)46-24-25-54-99(15)30-27-56(96(11,12)53(99)26-31-100(54,16)101(46,17)33-55(102)107)142-92-81(147-88-74(124)66(116)62(112)50(35-103)138-88)69(119)64(114)52(140-92)39-133-91-80(67(117)59(109)43(6)135-91)145-86-73(123)61(111)49(106)38-132-86/h18-19,22-24,42-45,47-82,85-93,103-127H,1-2,20-21,25-39H2,3-17H3/b40-22+,41-23+/t42-,43-,44-,45-,47+,48-,49+,50-,51-,52-,53+,54-,55-,56+,57+,58-,59+,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,85+,86+,87-,88+,89+,90+,91-,92+,93+,97+,98-,99+,100-,101-,102-/m1/s1		chebi:51702		reaxys	11058834;	;formula	C102H162O48;	;pmid	17263578
chebi:124303				3-cyclohexyl-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	C27H43N5O5	MOXJBOSJTSRSCY-SFYKDHMMSA-N	517.662	InChI=1S/C27H43N5O5/c1-17(2)28-26(35)30-22-13-9-12-21-24(22)37-23(18(3)14-32(25(21)34)19(4)16-33)15-31(5)27(36)29-20-10-7-6-8-11-20/h9,12-13,17-20,23,33H,6-8,10-11,14-16H2,1-5H3,(H,29,36)(H2,28,30,35)/t18-,19-,23+/m0/s1		chebi:35618		lincs	LSM-35745;	;formula	C27H43N5O5
chebi:16421		chebi:11253	chebi:19037	chebi:620		1-deoxy-D-altro-heptulose 7-phosphate		1-Deoxy-D-altro-heptulose 7-phosphate	InChI=1S/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/t4-,5-,6-,7+/m1/s1	QIIZYFWCULOBMW-GBNDHIKLSA-N	1-deoxy-D-altro-heptulose 7-phosphate	1-deoxy-D-altro-heptulose 7-(dihydrogen phosphate)	1-deoxy-7-O-phosphono-D-altro-hept-2-ulose	C7H15O9P	274.16240	CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O				kegg	C04359;	;formula	C7H15O9P
chebi:99145				LSM-10524		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H]4CCCN4C)[C@@H](C)CO	C29H39N3O4	PIMBJQHAALXIRA-OTOHDBPVSA-N	493.639	InChI=1S/C29H39N3O4/c1-20-16-32(21(2)18-33)28(34)25-13-8-7-12-24(25)23-11-6-5-10-22(23)19-36-27(20)17-31(4)29(35)26-14-9-15-30(26)3/h5-8,10-13,20-21,26-27,33H,9,14-19H2,1-4H3/t20-,21+,26+,27+/m1/s1				lincs	LSM-10524;	;formula	C29H39N3O4
chebi:17316		chebi:7068	chebi:12628	chebi:7361	chebi:12421	chebi:21812		2-N,6-O-disulfo-D-glucosamine		InChI=1S/C6H13NO11S2/c8-1-3(7-19(12,13)14)5(10)6(11)4(9)2-18-20(15,16)17/h1,3-7,9-11H,2H2,(H,12,13,14)(H,15,16,17)/t3-,4+,5+,6+/m0/s1	N,6-O-Disulfo-D-glucosamine	N2,6-Disulfo-D-glucosamine	339.29800	BQSMUQUKNCGJCT-SLPGGIOYSA-N	2-N-sulfo-6-O-sulfo-D-glucosamine	[H]C(=O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H](O)COS(O)(=O)=O	2-deoxy-2-sulfoamino-D-glucose 6-(hydrogen sulfate)	C6H13NO11S2	2-deoxy-6-O-sulfo-2-sulfoamino-D-glucose		chebi:37878		pdbechem	SGN;	;kegg	C03789;	;formula	C6H13NO11S2
chebi:58495				(2S)-2-carbamoylpyrrolidin-1-ium		115.15360	L-prolinamide	NC(=O)[C@@H]1CCC[NH2+]1	C5H11N2O	VLJNHYLEOZPXFW-BYPYZUCNSA-O	InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/p+1/t4-/m0/s1	(2S)-2-carbamoylpyrrolidinium				formula	C5H11N2O
chebi:66270				trilobacin		C37H66O7	MBABCNBNDNGODA-YVKOSWGISA-N	(5S)-3-[(2R,13R)-2,13-dihydroxy-13-{(2R,2'S,5R,5'R)-5'-[(1R)-1-hydroxyundecyl]octahydro-2,2'-bifuran-5-yl}tridecyl]-5-methylfuran-2(5H)-one	CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H](O1)[C@H]1CC[C@@H](O1)[C@H](O)CCCCCCCCCC[C@@H](O)CC1=C[C@H](C)OC1=O	622.91570	InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31+,32+,33+,34+,35-,36+/m0/s1		chebi:50523		cas	140224-67-5;	;hmdb	HMDB31369;	;reaxys	7344197;	;formula	C37H66O7;	;pmid	9113328	19132937	11667706	1593281	20701317
chebi:84277				2-methyltridecane		CJBFZKZYIPBBTO-UHFFFAOYSA-N	CCCCCCCCCCCC(C)C	InChI=1S/C14H30/c1-4-5-6-7-8-9-10-11-12-13-14(2)3/h14H,4-13H2,1-3H3	2-methyltridecane	198.38800	C14H30		chebi:83563		cas	1560-96-9;	;reaxys	1733883;	;formula	C14H30;	;pmid	25518943
chebi:59965				glyoxal-lysine dimer		N[C@@H](CCCCn1cc[n+](CCCC[C@H](N)C(O)=O)c1)C(O)=O	MOISNZWLLXDVFT-STQMWFEESA-O	InChI=1S/C15H26N4O4/c16-12(14(20)21)5-1-3-7-18-9-10-19(11-18)8-4-2-6-13(17)15(22)23/h9-13H,1-8,16-17H2,(H-,20,21,22,23)/p+1/t12-,13-/m0/s1	327.39930	GOLD	C15H27N4O4	1,3-bis[(5S)-5-amino-5-carboxypentyl]-1H-imidazol-3-ium		chebi:83822		pmid	9506998	15482946;	;formula	C15H27N4O4
chebi:57357				5-hydroxypentanoyl-CoA(4-)		InChI=1S/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t15-,19-,20-,21+,25-/m1/s1	5-hydroxypentanoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(5-hydroxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	5-hydroxypentanoyl-CoA tetraanion	omega-hydroxypentanoyl-CoA(4-)	C26H40N7O18P3S	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCO	863.61800	5-hydroxyvaleryl-CoA(4-)	AMSWDUXCNHIVFP-ZMHDXICWSA-J		chebi:58342		formula	C26H40N7O18P3S
chebi:6095				Juvabione		COC(=O)C1=CC[C@@H](CC1)[C@H](C)CC(=O)CC(C)C	InChI=1S/C16H26O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13H,5-6,8-10H2,1-4H3/t12-,13+/m1/s1	C16H26O3	266.376	IIWNDLDEVPJIBT-OLZOCXBDSA-N	Juvabione				cas	17904-27-7;	;kegg	C09693;	;knapsack	C00003156;	;formula	C16H26O3
chebi:131130				(6S,7R,8S)-8-(hydroxymethyl)-4-(1-oxopropyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		HIXZTRBEXPKGLV-TXTKFYIRSA-N	389.448	CCC(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4	InChI=1S/C23H23N3O3/c1-2-21(28)25-13-19-23(20(15-27)26(19)22(29)14-25)18-9-7-16(8-10-18)5-6-17-4-3-11-24-12-17/h3-4,7-12,19-20,23,27H,2,13-15H2,1H3/t19-,20-,23-/m1/s1	C23H23N3O3				lincs	LSM-42678;	;formula	C23H23N3O3
chebi:78447				alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(3-)		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@@H](CO)O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(3-)	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	C78H127N5O47R		chebi:88058	chebi:79346	chebi:90501		formula	C78H127N5O47R
chebi:130731				(6R,7S,8R)-4-[cyclohexyl(oxo)methyl]-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C1CCC(CC1)C(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=CC=C5F	436.519	JWWKORKURDWWBL-LSQMVHIFSA-N	InChI=1S/C26H29FN2O3/c27-21-9-5-4-8-20(21)17-10-12-18(13-11-17)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)19-6-2-1-3-7-19/h4-5,8-13,19,22-23,25,30H,1-3,6-7,14-16H2/t22-,23-,25-/m0/s1	C26H29FN2O3				lincs	LSM-42280;	;formula	C26H29FN2O3
chebi:79189				D-ribofuranose-2,5-bisphosphate		IPSYCGBKVMUNSL-SOOFDHNKSA-N	C5H12O11P2	310.08970	InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(7)4(3)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5?/m1/s1	D-ribose-2,5-bisphosphate	OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O	D-ribofuranose-2,5-bis(dihydrogen phosphate)	2,5-di-O-phosphono-D-ribofuranose				reaxys	26613527;	;formula	C5H12O11P2;	;metacyc	CPD-15894
chebi:103629				4-(dimethylamino)-N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C32H55N5O6	InChI=1S/C32H55N5O6/c1-22(2)33-32(41)34-26-14-15-28-27(18-26)31(40)37(24(4)21-38)19-23(3)29(42-17-10-9-12-25(5)43-28)20-36(8)30(39)13-11-16-35(6)7/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H2,33,34,41)/t23-,24+,25-,29-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	AIBBTECRVWULHH-JLMYGFKKSA-N	605.810		chebi:24995		lincs	LSM-14973;	;formula	C32H55N5O6
chebi:59251				(R)-betaxolol		C18H29NO3	NWIUTZDMDHAVTP-QGZVFWFLSA-N	InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m1/s1	(R)-1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol	CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1	307.42780	(2R)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol		chebi:3082		beilstein	6064195;	;pmid	1865331;	;formula	C18H29NO3;	;reaxys	6064195
chebi:66796				pyripyropene K		611.67930	C33H41NO10	InChI=1S/C33H41NO10/c1-7-25(36)40-17-32(5)22-15-24(41-18(3)35)33(6)29(31(22,4)12-11-23(32)43-26(37)8-2)28(38)27-21(44-33)14-20(42-30(27)39)19-10-9-13-34-16-19/h9-10,13-14,16,22-24,28-29,38H,7-8,11-12,15,17H2,1-6H3/t22-,23+,24+,28+,29-,31+,32+,33-/m1/s1	CCC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(C)=O)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)[C@H]21)-c1cccnc1)OC(=O)CC	KVOOWOAVSBWHFM-TUMCFGMQSA-N	(3S,4R,4aR,6S,6aS,12R,12aS,12bS)-6-(acetyloxy)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-4-[(propanoyloxy)methyl]-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-3-yl propanoate		chebi:47622		pmid	7622436;	;formula	C33H41NO10;	;reaxys	7326609
chebi:131452				malvidin 3-O-\{6-O-[(Z)-caffeoyl]-beta-D-glucoside\}		5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyran-1-ium-3-yl 6-O-[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside	655.581	LIEHUFTYLLDHTI-KWNZYCHBSA-O	InChI=1S/C32H30O15/c1-42-22-8-15(9-23(43-2)27(22)38)31-24(12-17-19(35)10-16(33)11-21(17)45-31)46-32-30(41)29(40)28(39)25(47-32)13-44-26(37)6-4-14-3-5-18(34)20(36)7-14/h3-12,25,28-30,32,39-41H,13H2,1-2H3,(H4-,33,34,35,36,37,38)/p+1/t25-,28-,29+,30-,32-/m1/s1	C=1(C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)COC(/C=C\\C3=CC=C(O)C(=C3)O)=O)=CC4=C([O+]1)C=C(O)C=C4O)C5=CC(=C(O)C(=C5)OC)OC	C32H31O15		chebi:35618	chebi:36087	chebi:22798		formula	C32H31O15
chebi:118542				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]-2-methoxyacetamide		328.405	InChI=1S/C16H28N2O5/c1-22-11-15(20)17-13-6-5-12(23-14(13)10-19)9-16(21)18-7-3-2-4-8-18/h12-14,19H,2-11H2,1H3,(H,17,20)/t12-,13+,14-/m1/s1	C16H28N2O5	DVRCOHXMQROJRA-HZSPNIEDSA-N	COCC(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CC(=O)N2CCCCC2				lincs	LSM-29991;	;formula	C16H28N2O5
chebi:61856				beta-L-Rhap-(1->4)-beta-D-Glcp-(1->4)-beta-D-Galp		beta-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranose	C18H32O15	beta-L-rhamnosyl-(1->4)-beta-D-glucosyl-(1->4)-beta-D-galactose	6-deoxy-beta-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranose	InChI=1S/C18H32O15/c1-4-7(21)8(22)12(26)17(29-4)32-15-6(3-20)31-18(13(27)10(15)24)33-14-5(2-19)30-16(28)11(25)9(14)23/h4-28H,2-3H2,1H3/t4-,5+,6+,7-,8+,9+,10+,11+,12+,13+,14-,15+,16+,17+,18-/m0/s1	C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	488.43770	VRSXSNOOHWJZDV-OYGSXECQSA-N	beta-L-Rha-(1->4)-beta-D-Glc-(1->4)-beta-D-Gal				pmid	7509318;	;formula	C18H32O15
chebi:67690				(+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-cinnamoyloxy-5,6-epoxylathyr-12-en-15-ol-14-one		464.59310	InChI=1S/C29H36O5/c1-17-15-21-20(27(21,3)4)13-14-28(5)26(34-28)23-24(18(2)16-29(23,32)25(17)31)33-22(30)12-11-19-9-7-6-8-10-19/h6-12,15,18,20-21,23-24,26,32H,13-14,16H2,1-5H3/b12-11+,17-15+/t18-,20-,21+,23+,24-,26+,28+,29+/m0/s1	C29H36O5	C[C@H]1C[C@@]2(O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\\C=C(C)\\C2=O)C3(C)C)[C@H]1OC(=O)\\C=C\\c1ccccc1	QWCWFWSASCMKEX-XMILKHFNSA-N	(1aR,1bR,2S,3S,4aR,6E,7aR,8aS,10aR)-4a-hydroxy-3,6,8,8,10a-pentamethyl-5-oxo-1b,2,3,4,4a,5,7a,8,8a,9,10,10a-dodecahydro-1aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-2-yl (2E)-3-phenylprop-2-enoate		chebi:32955	chebi:36087		reaxys	21556527;	;formula	C29H36O5;	;pmid	21534583
chebi:86762				lignin cw compound-2072		C28H30O10	526.18389716	InChI=1S/C28H30O10/c1-33-20-6-5-7-21(34-2)28(20)38-24(16-37-25(30)13-10-17-8-11-19(29)12-9-17)26(31)18-14-22(35-3)27(32)23(15-18)36-4/h5-15,24,26,29,31-32H,16H2,1-4H3/b13-10+/t24-,26+/m1/s1	COC=1C=CC=C(C1O[C@H](COC(\\C=C\\C2=CC=C(C=C2)O)=O)[C@H](C3=CC(=C(C(=C3)OC)O)OC)O)OC	SDHOZRVWTSQKFS-SUACOAADSA-N				formula	C28H30O10
chebi:63769				1-palmitoyl-3-alpha-D-galactosyl-sn-glycerol		1-O-palmitoyl-3-O-(alpha-D-galactosyl)-sn-glycerol	3-O-alpha-D-galactopyranosyl-1-O-palmitoyl-sn-glycerol	DWKQIHQQZYILDB-CETRGASCSA-N	1-O-palmitoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol	1-O-hexadecanoyl-3-O-(alpha-D-galactosyl)-sn-glycerol	C25H48O9	InChI=1S/C25H48O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)32-17-19(27)18-33-25-24(31)23(30)22(29)20(16-26)34-25/h19-20,22-27,29-31H,2-18H2,1H3/t19-,20-,22+,23+,24-,25+/m1/s1	1-hexadecanoyl-3-alpha-D-galactosyl-sn-glycerol	3-O-alpha-D-Galp-1-O-Pal-sn-GRO	(2S)-3-(alpha-D-galactopyranosyloxy)-2-hydroxypropyl palmitate	(2S)-3-(alpha-D-galactopyranosyloxy)-2-hydroxypropyl hexadecanoate	492.64320	1-O-hexadecanoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol	CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O		chebi:63771		reaxys	21669280;	;formula	C25H48O9;	;pmid	21601180
chebi:27383		chebi:5244	chebi:21175		beta-Gal-(1->4)-alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer		Gal-beta1->4GalNAc-alpha1->3(Fuc-alpha1->2)Gal-beta1->4GlcNAc-beta1->3LacCer		chebi:24121	chebi:36640		kegg	C06282;	;formula	
chebi:28973		chebi:9293	chebi:26795		strychnine		334.41160	Strychnin	C21H22N2O2	QMGVPVSNSZLJIA-FVWCLLPLSA-N	strychnidin-10-one	[H][C@@]12CC(=O)N3c4ccccc4[C@]45CCN6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H]	Strychnine	InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1				wikipedia	Strychnine;	;cas	57-24-9;	;pdbechem	SY9;	;kegg	C06522;	;formula	C21H22N2O2;	;gmelin	117894;	;beilstein	52979;	;pmid	17145135	12718443	11900860	21666516	21726589	25877308	11024105	26330182	22168233	17595105	12757728	15046720	11324564	19394327	11516560	20837125	15275654	21109870	21042643	15610168	14552874	16887371	16075189	12611967	19628662	9918589	19071748	19200346	18199816	19194159	15302677	20810461	21506420	19445923	11157095	11327524	11453337	23395890	17449162	10471592	21468359	21618309	26223366	26416729	15601738	16171972	17900376	25958869	12742643	21532268	26028680	26625339	21616062	10821054	14530208	19617896	26556179	25702781	20534469	22417832	17365101	17827655	14575889	26173662	16950410;	;knapsack	C00001770	C00025213;	;reaxys	52979
chebi:92291				N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (phenylmethyl) ester		CC(C)C[C@@H](C=CS(=O)(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1	InChI=1S/C28H45N3O6S/c1-19(2)15-23(13-14-38(7,35)36)29-26(32)24(16-20(3)4)30-27(33)25(17-21(5)6)31-28(34)37-18-22-11-9-8-10-12-22/h8-14,19-21,23-25H,15-18H2,1-7H3,(H,29,32)(H,30,33)(H,31,34)/t23-,24+,25+/m1/s1	551.741	DHLFJZAIZCMWEO-DSITVLBTSA-N	C28H45N3O6S		chebi:16670		lincs	LSM-2352;	;formula	C28H45N3O6S
chebi:126482				[(1R)-1-(hydroxymethyl)-7-methoxy-1'-methylsulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-(2-pyrazinyl)methanone		485.558	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)S(=O)(=O)C)C(=O)C5=NC=CN=C5)CO	InChI=1S/C23H27N5O5S/c1-33-15-3-4-16-17(11-15)26-21-19(13-29)28(22(30)18-12-24-7-8-25-18)14-23(20(16)21)5-9-27(10-6-23)34(2,31)32/h3-4,7-8,11-12,19,26,29H,5-6,9-10,13-14H2,1-2H3/t19-/m0/s1	C23H27N5O5S	CJZRHNNVPHEALW-IBGZPJMESA-N				lincs	LSM-38046;	;formula	C23H27N5O5S
chebi:10471				cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol		VVVNXNZZTJUXDV-AKHXFSBVSA-N	CC(C(O)=O)C1=CC=C[C@H](O)[C@@H]1O	cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol	InChI=1S/C9H12O4/c1-5(9(12)13)6-3-2-4-7(10)8(6)11/h2-5,7-8,10-11H,1H3,(H,12,13)/t5?,7-,8+/m0/s1	C9H12O4	184.190				kegg	C11456;	;formula	C9H12O4
chebi:109076				1,2,3,4a-tetrahydrophenothiazin-4-one		C12H11NOS	ZNFWXGFMLGEOGM-UHFFFAOYSA-N	C1CC2=NC3=CC=CC=C3SC2C(=O)C1	InChI=1S/C12H11NOS/c14-10-6-3-5-9-12(10)15-11-7-2-1-4-8(11)13-9/h1-2,4,7,12H,3,5-6H2	217.288				lincs	LSM-20474;	;formula	C12H11NOS
chebi:115487				N-(6-fluoro-1,3-benzothiazol-2-yl)-2-oxolanecarboxamide		InChI=1S/C12H11FN2O2S/c13-7-3-4-8-10(6-7)18-12(14-8)15-11(16)9-2-1-5-17-9/h3-4,6,9H,1-2,5H2,(H,14,15,16)	C1CC(OC1)C(=O)NC2=NC3=C(S2)C=C(C=C3)F	BPIDEEBLGGVDOY-UHFFFAOYSA-N	C12H11FN2O2S	266.293				lincs	LSM-26944;	;formula	C12H11FN2O2S
chebi:117788				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		InChI=1S/C29H47N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h13-14,16,20-23,27,30,33H,5-12,15,17-19H2,1-4H3,(H,31,34)/t20-,21-,22+,27+/m0/s1	JMPHEZKYQLUQMM-HCUOBIAZSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CNC	517.702	C29H47N3O5		chebi:24995		lincs	LSM-29237;	;formula	C29H47N3O5
chebi:36704				imiquimod		4-Amino-1-isobutyl-1H-imidazo(4,5-c)quinoline	1-isobutyl-1H-imidazo[4,5-c]quinolin-4-amine	C14H16N4	InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)	1-(2-methylpropyl)-1H-imidazo[4,5-c]quinolin-4-amine	R 837	CC(C)Cn1cnc2c(N)nc3ccccc3c12	240.30380	DOUYETYNHWVLEO-UHFFFAOYSA-N	Imiquimod				wikipedia	Imiquimod;	;cas	99011-02-6;	;lincs	LSM-5408;	;formula	C14H16N4;	;beilstein	7710060;	;drugbank	DB00724
chebi:119713				N-octadecanoyl-15-methylhexadecasphingosine-1-phosphocholine		UTOTXKYACKIVLG-SSNNFMOJSA-N	717.056	(2S,3R,4E)-3-hydroxy-15-methyl-2-(octadecanoylamino)hexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	SM(d17:1;2/18:0)	C40H81N2O6P	InChI=1S/C40H81N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-21-24-27-30-33-40(44)41-38(36-48-49(45,46)47-35-34-42(4,5)6)39(43)32-29-26-23-20-18-19-22-25-28-31-37(2)3/h29,32,37-39,43H,7-28,30-31,33-36H2,1-6H3,(H-,41,44,45,46)/b32-29+/t38-,39+/m0/s1	N-octadecanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine	C(CCCCCCC(C)C)CC\\C=C\\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]	SM 35:1;2		chebi:64583		pmid	23894595;	;formula	C40H81N2O6P
chebi:86316				3beta-hydroxychola-5,22-dien-24-oyl-CoA		RHXDIMAKWNDUBA-IOUXELQFSA-N	C[C@H](C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3beta-hydroxychola-5,22-dien-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C45H70N7O18P3S	3beta-hydroxychola-5,22-dien-24-oyl-coenzyme A	InChI=1S/C45H70N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h6-7,11,23-25,27-32,36-38,42,53,56-57H,8-10,12-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t25-,27+,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1	1122.06000		chebi:52135		formula	C45H70N7O18P3S
chebi:35798				22H-bilin		22H-Bilin	InChI=1S/C19H14N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-13,22H	22H-biline	298.34142	C1=CC(=CC2=NC(C=C2)=Cc2ccc(C=C3C=CC=N3)[nH]2)N=C1	C19H14N4	PPRBOEHFGAHFGC-UHFFFAOYSA-N		chebi:35799		formula	C19H14N4
chebi:67635				(-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5',5''-hexamethoxy-7,9':7',9-diepoxy-4,8''-oxy-8,8'-sesquineolignan-7'',9''-diol		COc1ccc([C@@H](O)[C@H](CO)Oc2c(OC)cc(cc2OC)[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O)c(OC)c2)c(OC)c1O	InChI=1S/C33H40O13/c1-38-21-8-7-18(32(43-6)29(21)37)27(35)26(13-34)46-33-24(41-4)11-17(12-25(33)42-5)31-20-15-44-30(19(20)14-45-31)16-9-22(39-2)28(36)23(10-16)40-3/h7-12,19-20,26-27,30-31,34-37H,13-15H2,1-6H3/t19-,20-,26+,27-,30+,31+/m1/s1	C33H40O13	(1R,2S)-1-(3-hydroxy-2,4-dimethoxyphenyl)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol	JLMIRNDPAYCMDI-KNIDDCBVSA-N	644.66290		chebi:15734	chebi:35681	chebi:51681		pmid	21469695;	;formula	C33H40O13
chebi:118133				1-(1,3-benzodioxol-5-yl)-3-[(2R,3S,6S)-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		446.501	JOZKTRAUEBYZEE-ZWOKBUDYSA-N	CN(C)CC1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	C21H30N6O5	InChI=1S/C21H30N6O5/c1-26(2)10-15-11-27(25-24-15)8-7-16-4-5-17(20(12-28)32-16)23-21(29)22-14-3-6-18-19(9-14)31-13-30-18/h3,6,9,11,16-17,20,28H,4-5,7-8,10,12-13H2,1-2H3,(H2,22,23,29)/t16-,17-,20-/m0/s1				lincs	LSM-29582;	;formula	C21H30N6O5
chebi:124947				1-[(3aR,4R,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(4-morpholinyl)ethanone		InChI=1S/C28H33N3O4/c1-29-25-10-7-21(4-3-20-5-8-22(34-2)9-6-20)17-24(25)28-23(26(29)19-32)11-12-31(28)27(33)18-30-13-15-35-16-14-30/h5-10,17,23,26,28,32H,11-16,18-19H2,1-2H3/t23-,26-,28-/m0/s1	CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C#CC4=CC=C(C=C4)OC)C(=O)CN5CCOCC5)CO	475.580	IJBFXWDDXVRANN-WSHBGFIESA-N	C28H33N3O4				lincs	LSM-36406;	;formula	C28H33N3O4
chebi:81670				4-Amino-2-nitrotoluene		GDIIPKWHAQGCJF-UHFFFAOYSA-N	152.15060	C7H8N2O2	Cc1ccc(N)cc1[N+]([O-])=O	InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3				cas	119-32-4;	;kegg	C18320;	;formula	C7H8N2O2
chebi:119777				4-(4-chlorophenyl)-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione		CC1=CC=C(C=C1)OCC2=NNC(=S)N2C3=CC=C(C=C3)Cl	DKWOJXUFYZVFNU-UHFFFAOYSA-N	C16H14ClN3OS	InChI=1S/C16H14ClN3OS/c1-11-2-8-14(9-3-11)21-10-15-18-19-16(22)20(15)13-6-4-12(17)5-7-13/h2-9H,10H2,1H3,(H,19,22)	331.821				lincs	LSM-31221;	;formula	C16H14ClN3OS
chebi:128060				(2S,3R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		ONQMEPPIAFCLFG-UMEGOILYSA-N	InChI=1S/C27H35FN4O3/c1-19-15-32(20(2)18-33)27(34)24-13-22(7-6-12-30(3)4)14-29-26(24)35-25(19)17-31(5)16-21-8-10-23(28)11-9-21/h8-11,13-14,19-20,25,33H,12,15-18H2,1-5H3/t19-,20-,25-/m1/s1	482.591	C27H35FN4O3	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)F)[C@H](C)CO				lincs	LSM-39616;	;formula	C27H35FN4O3
chebi:71592				anthocyanidin 3-O-[2-O-(4-coumaroyl)-alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]		C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3cc([*])c(O)c([*])c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1	anthocyanidin 3-O-[2-O-(4-coumaroyl)-alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]s	C36H35O16R2		chebi:71583		metacyc	Anthocyanidin-coum-rham-D-glucosides;	;formula	C36H35O16R2
chebi:42677				(2R)-2-hydroxypropylammonium		(R)-1-aminopropan-2-ol	2-HYDROXY-PROPYL-AMMONIUM	(2R)-2-hydroxypropan-1-aminium	76.11760	InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m1/s1	C[C@@H](O)C[NH3+]	C3H10NO	HXKKHQJGJAFBHI-GSVOUGTGSA-O				pdbechem	FOP;	;formula	C3H10NO
chebi:97013				4,4,4-trifluoro-N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbutanamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)CCC(F)(F)F)N=N2)[C@@H](C)CO	CMMUKIKJYLMGMW-VYDXJSESSA-N	463.495	InChI=1S/C20H32F3N5O4/c1-14-9-28(15(2)12-29)19(31)5-4-8-27-10-16(24-25-27)13-32-17(14)11-26(3)18(30)6-7-20(21,22)23/h10,14-15,17,29H,4-9,11-13H2,1-3H3/t14-,15+,17+/m1/s1	C20H32F3N5O4		chebi:24995		lincs	LSM-8392;	;formula	C20H32F3N5O4
chebi:8350				pradimicin B		(2R)-2-({[(5S,6S)-5-{[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-(methylamino)tetrahydro-2H-pyran-2-yl]oxy}-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl]carbonyl}amino)propanoic acid	DHQWPIXFALDZDJ-LPEZYDJLSA-N	InChI=1S/C35H36N2O14/c1-10-6-17-22(28(42)19(10)33(46)37-11(2)34(47)48)21-15(27(41)32(17)51-35-31(45)30(44)24(36-4)12(3)50-35)9-16-23(29(21)43)26(40)14-7-13(49-5)8-18(38)20(14)25(16)39/h6-9,11-12,24,27,30-32,35-36,38,41-45H,1-5H3,(H,37,46)(H,47,48)/t11-,12-,24+,27+,30+,31-,32+,35+/m1/s1	C35H36N2O14	708.66530	CN[C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)c3cc4C(=O)c5c(O)cc(OC)cc5C(=O)c4c(O)c3-c3c(O)c(C(=O)N[C@H](C)C(O)=O)c(C)cc23)[C@H](O)[C@H]1O		chebi:35618	chebi:35681	chebi:83230		cas	117704-66-2;	;kegg	C06783;	;pmid	2167304	8478261;	;formula	C35H36N2O14;	;reaxys	4640809
chebi:74469				lysophosphatidylinositol 26:0(1-)		C35H68O12P	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](CO[*])O[*])[C@H](O)[C@@H]1O	lysophosphatidylinositol(26:0)	LPI 26:0	711.444806	Lyso-PI(26:0)	LPI(26:0)		chebi:68498		formula	C35H68O12P
chebi:112097				N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		GLJKQBVQGMWNRJ-XLNZFTOWSA-N	InChI=1S/C26H35N3O4/c1-18-15-28(3)19(2)17-33-23-14-21(27-25(30)13-20-9-7-6-8-10-20)11-12-22(23)26(31)29(4)16-24(18)32-5/h6-12,14,18-19,24H,13,15-17H2,1-5H3,(H,27,30)/t18-,19+,24+/m0/s1	C26H35N3O4	453.575	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-23510;	;formula	C26H35N3O4
chebi:122169				N-[5-[(2,6-dichlorophenyl)methylthio]-1,3,4-thiadiazol-2-yl]-5-methyl-2-pyrazinecarboxamide		IKIBEZGCHGPZSF-UHFFFAOYSA-N	CC1=NC=C(N=C1)C(=O)NC2=NN=C(S2)SCC3=C(C=CC=C3Cl)Cl	InChI=1S/C15H11Cl2N5OS2/c1-8-5-19-12(6-18-8)13(23)20-14-21-22-15(25-14)24-7-9-10(16)3-2-4-11(9)17/h2-6H,7H2,1H3,(H,20,21,23)	C15H11Cl2N5OS2	412.319		chebi:37622		lincs	LSM-33612;	;formula	C15H11Cl2N5OS2
chebi:104087				(1S)-2-(1H-indol-3-yl)-1-[5-(3-methylbut-2-enylthio)-1,3,4-oxadiazol-2-yl]ethanamine		CC(=CCSC1=NN=C(O1)[C@H](CC2=CNC3=CC=CC=C32)N)C	C17H20N4OS	InChI=1S/C17H20N4OS/c1-11(2)7-8-23-17-21-20-16(22-17)14(18)9-12-10-19-15-6-4-3-5-13(12)15/h3-7,10,14,19H,8-9,18H2,1-2H3/t14-/m0/s1	HTPVOZDKIZGALX-AWEZNQCLSA-N	328.434				lincs	LSM-15445;	;formula	C17H20N4OS
chebi:52024				4-(4-dihexadecylaminostyryl)-N-methylpyridium iodide		4-Di-16-ASP	YPGZWUVVEWKKDQ-UHFFFAOYSA-M	DIASP	4-{2-[4-(dihexadecylamino)phenyl]ethenyl}-1-methylpyridinium iodide	C46H79N2.I	DiA	4-(4-Dihexadecylaminostyryl)N-methylpyridium, iodide	[I-].[H]C(=C([H])c1cc[n+](C)cc1)c1ccc(cc1)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC	787.03730	4-{2-[4-(dihexadecylamino)phenyl]vinyl}-1-methylpyridinium iodide	InChI=1S/C46H79N2.HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40-48(41-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46-36-34-44(35-37-46)32-33-45-38-42-47(3)43-39-45;/h32-39,42-43H,4-31,40-41H2,1-3H3;1H/q+1;/p-1	C46H79IN2				cas	114041-00-8;	;formula	C46H79N2.I	C46H79IN2
chebi:105120				LSM-16483		CC1=CC=CN2C1=NC3=C(C2=O)C=C(N3C)C(=O)NCCN4CCOCC4	FOOCZUIMRFDURF-UHFFFAOYSA-N	C19H23N5O3	369.418	InChI=1S/C19H23N5O3/c1-13-4-3-6-24-16(13)21-17-14(19(24)26)12-15(22(17)2)18(25)20-5-7-23-8-10-27-11-9-23/h3-4,6,12H,5,7-11H2,1-2H3,(H,20,25)				lincs	LSM-16483;	;formula	C19H23N5O3
chebi:36972				dodeca-2,6,10-trienoic acid		InChI=1S/C12H18O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,13,14)	[H]C(C)=CCCC([H])=CCCC([H])=CC(O)=O	194.27012	dodeca-2,6,10-trienoic acid	C12H18O2	RDTZLVAIDUPJHK-UHFFFAOYSA-N		chebi:79020	chebi:36971		formula	C12H18O2
chebi:110733				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C25H38N4O6	InChI=1S/C25H38N4O6/c1-17-13-29(24(31)15-28-8-10-34-11-9-28)18(2)16-35-22-12-20(26-19(3)30)6-7-21(22)25(32)27(4)14-23(17)33-5/h6-7,12,17-18,23H,8-11,13-16H2,1-5H3,(H,26,30)/t17-,18-,23+/m1/s1	490.593	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN3CCOCC3	LEPGJAGERZQBIM-PNCHPQGNSA-N		chebi:24995		lincs	LSM-22177;	;formula	C25H38N4O6
chebi:108692				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		484.611	InChI=1S/C22H36N4O6S/c1-14(2)23-22(29)24-18-7-8-19-17(9-18)10-21(28)26(16(4)13-27)11-15(3)20(32-19)12-25(5)33(6,30)31/h7-9,14-16,20,27H,10-13H2,1-6H3,(H2,23,24,29)/t15-,16-,20-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	IDOMJCFPTXQKSJ-FTRWYGJKSA-N	C22H36N4O6S		chebi:35618		lincs	LSM-20091;	;formula	C22H36N4O6S
chebi:39332				beta-cypermethrin		beta-Cypermethrin	C22H19Cl2NO3		chebi:4042		cas	65731-84-2;	;formula	C22H19Cl2NO3
chebi:131825				8,5'-cyclo-2'-deoxyadenosine		InChI=1S/C10H11N5O3/c11-8-5-9(13-2-12-8)15-4-1-3(16)7(18-4)6(17)10(15)14-5/h2-4,6-7,16-17H,1H2,(H2,11,12,13)/t3-,4+,6-,7-/m0/s1	MBVGIEDXZGVICG-FXZMZVCPSA-N	C10H11N5O3	249.226	2'-Deoxy-8,5'-cycloadenosine	8,5'-Cda	cyclo-dA	cyclodA	[C@H]12N3C=4N=CN=C(C4N=C3[C@H]([C@]([C@H](C1)O)(O2)[H])O)N	(6R,7S,8S,10R)-4-amino-7,8,9,10-tetrahydro-6H-7,10-epoxyazepino[1,2-e]purine-6,8-diol				cas	117182-88-4;	;pmid	23961697	24471831	22817898	26344223	25605892	25034731;	;formula	C10H11N5O3;	;reaxys	8118367
chebi:46252				5,6-diaminopyrimidine-2,4(1H,3H)-dione		BBTNLADSUVOPPN-UHFFFAOYSA-N	InChI=1S/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)	[H]N([H])c1n([H])c(=O)n([H])c(=O)c1N([H])[H]	142.11620	C4H6N4O2	5,6-DIAMINOPYRIMIDINE-2,4(1H,3H)-DIONE	5,6-diaminopyrimidine-2,4(1H,3H)-dione				pdbechem	URN;	;formula	C4H6N4O2
chebi:132830				delta-elemene		(3R,trans)-1-isopropyl-4-methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexene	204.352	MXDMETWAEGIFOE-CABCVRRESA-N	(3R-trans)-4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-cyclohexene	(R,R)-1-isopropyl-4-methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexene	InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10-11,14H,1,4,8-9H2,2-3,5-6H3/t14-,15+/m1/s1	[C@@H]1(C=C(CC[C@@]1(C=C)C)C(C)C)C(C)=C	(3R,4R)-1-isopropyl-4-methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexene	C15H24				cas	20307-84-0	11029-06-4;	;pmid	25970043	26666273	8526491	22708620	23592386	17016027	23738470	17887952	24354205	21881314	5796059	25899729	25588080	21804218	22820242	19370886	24443833	22978235	19881213	23157017	15516729;	;formula	C15H24;	;reaxys	9765819
chebi:81891				Landomycin E		C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](Oc3ccc(O)c4C(=O)C5=C([C@H](O)Cc6cc(C)cc(O)c56)C(=O)c34)O[C@@H]2C)O[C@H](C)[C@H]1O	712.73690	InChI=1S/C37H44O14/c1-14-9-18-11-22(41)31-33(29(18)21(40)10-14)36(45)30-20(39)5-7-24(32(30)35(31)44)49-27-12-23(42)37(17(4)48-27)51-28-13-25(34(43)16(3)47-28)50-26-8-6-19(38)15(2)46-26/h5,7,9-10,15-17,19,22-23,25-28,34,37-43H,6,8,11-13H2,1-4H3/t15-,16+,17+,19-,22+,23+,25+,26-,27-,28-,34+,37+/m0/s1	RYRHTBKDZLGPGI-VATHHNCSSA-N	C37H44O14				kegg	C18685;	;formula	C37H44O14
chebi:60422				Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0)		1D-6-O-(beta-D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl hydrogen phosphate]	HVXJHKJMUGDFHR-GYJUQVBOSA-N	MIPC-3 (C24)	(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(beta-D-mannopyranosyloxy)cyclohexyl hydrogen phosphate	1088.38910	CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC	mannosylinositol phosphorylceramide C (18:0/24:0)	MIPC-C (C24)	C54H106NO18P	InChI=1S/C54H106NO18P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(58)53(67)55-39(43(59)40(57)35-33-31-29-27-25-16-14-12-10-8-6-4-2)38-70-74(68,69)73-52-49(65)47(63)46(62)48(64)51(52)72-54-50(66)45(61)44(60)42(37-56)71-54/h39-52,54,56-66H,3-38H2,1-2H3,(H,55,67)(H,68,69)/t39-,40?,41?,42+,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,54-/m0/s1	mannosylinositol phosphorylceramide C (C24)		chebi:65000		pmid	18296751	9368039;	;formula	C54H106NO18P
chebi:39157				trichostatic acid		CC(C(=O)c1ccc(cc1)N(C)C)\\C=C(C)\\C=C\\C(O)=O	trichostatic acid	VKEITMNFEJHFCX-WKWSCTOISA-N	287.35358	(2E,4E)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid	C17H21NO3	(+-)-7-(4-(dimethylamino)phenyl)-4,6-dimethyl-7-oxo-2,4-heptadienoic acid	InChI=1S/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+		chebi:35983	chebi:79020		cas	114127-17-2;	;beilstein	2386556;	;formula	C17H21NO3
chebi:108431				3-hydroxy-6-(hydroxymethyl)-2-[(3-methoxyphenyl)-(2-pyridinylamino)methyl]-4-pyranone		COC1=CC=CC(=C1)C(C2=C(C(=O)C=C(O2)CO)O)NC3=CC=CC=N3	InChI=1S/C19H18N2O5/c1-25-13-6-4-5-12(9-13)17(21-16-7-2-3-8-20-16)19-18(24)15(23)10-14(11-22)26-19/h2-10,17,22,24H,11H2,1H3,(H,20,21)	MAHWFBIBHDZFCZ-UHFFFAOYSA-N	354.357	C19H18N2O5		chebi:51683		lincs	LSM-19807;	;formula	C19H18N2O5
chebi:133726				1,3-dimethylurate anion		1,3-dimethylurate anions				formula	
chebi:31908				Niddamycin		REPPNUPKOJKPSP-ZZNWINOMSA-N	CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\\C=C\\C=C\\C(=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C	Niddamycin	C39H63NO14	769.917	InChI=1S/C39H63NO14/c1-21(2)37(46)54-36-25(6)50-30(20-39(36,7)47)52-33-24(5)51-38(32(45)31(33)40(8)9)53-34-26(16-17-41)18-22(3)27(42)15-13-11-12-14-23(4)49-29(44)19-28(43)35(34)48-10/h11-13,15,17,21-26,28,30-36,38,43,45,47H,14,16,18-20H2,1-10H3/b12-11+,15-13+/t22-,23-,24-,25+,26+,28-,30+,31-,32-,33-,34+,35+,36+,38+,39-/m1/s1		chebi:25106		cas	20283-69-6;	;kegg	C12152;	;formula	C39H63NO14
chebi:83516				N,N-Dimethylsulfamide		CN(C)S(N)(=O)=O	QMHAHUAQAJVBIW-UHFFFAOYSA-N	124.16200	C2H8N2O2S	InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6)				formula	C2H8N2O2S
chebi:69739				N-[2-(4-Hydroxyphenyl)-2-oxoethyl]-4-methylpentanamide		CC(C)CCC(=O)NCC(=O)c1ccc(O)cc1	249.30560	UASYVGIIXUPYNP-UHFFFAOYSA-N	InChI=1S/C14H19NO3/c1-10(2)3-8-14(18)15-9-13(17)11-4-6-12(16)7-5-11/h4-7,10,16H,3,8-9H2,1-2H3,(H,15,18)	C14H19NO3		chebi:22187		pmid	21591808;	;formula	C14H19NO3
chebi:128323				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C30H40Cl2N4O5	MBYSPZBDJUJKKO-GGJMMHKRSA-N	InChI=1S/C30H40Cl2N4O5/c1-20-16-36(21(2)19-37)30(39)24-15-23(33-29(38)8-9-35-10-12-40-13-11-35)5-7-27(24)41-28(20)18-34(3)17-22-4-6-25(31)26(32)14-22/h4-7,14-15,20-21,28,37H,8-13,16-19H2,1-3H3,(H,33,38)/t20-,21+,28+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	607.569				lincs	LSM-39878;	;formula	C30H40Cl2N4O5
chebi:66487				sinularia glycoside		C36H58O8	[H][C@]1(O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1O)O[C@H]1CC[C@@]2(C)C(C1)=C[C@H](O)[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])C[C@H](O)[C@]2([H])[C@H](C)CCC(=C)C(C)C	InChI=1S/C36H58O8/c1-18(2)19(3)9-10-20(4)30-28(39)17-26-29-25(12-14-36(26,30)8)35(7)13-11-24(15-23(35)16-27(29)38)44-34-32(41)31(40)33(21(5)42-34)43-22(6)37/h16,18,20-21,24-34,38-41H,3,9-15,17H2,1-2,4-8H3/t20-,21+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35+,36+/m1/s1	618.84090	GTOPEELZAFIRFA-UMROYWCYSA-N	(3beta,7beta,16beta)-7,16-dihydroxyergosta-5,24(28)-dien-3-yl 4-O-acetyl-6-deoxy-alpha-L-galactopyranoside		chebi:35681	chebi:47622		pmid	2575139;	;formula	C36H58O8
chebi:122092				8-fluoro-4-(4-methylpiperazin-4-ium-1-yl)-5H-pyrimido[5,4-b]indole		LEYHARBCQOPTMC-UHFFFAOYSA-O	286.328	C15H17FN5	CN1CCN(CC1)C2=[NH+]C=NC3=C2NC4=C3C=C(C=C4)F	InChI=1S/C15H16FN5/c1-20-4-6-21(7-5-20)15-14-13(17-9-18-15)11-8-10(16)2-3-12(11)19-14/h2-3,8-9,19H,4-7H2,1H3/p+1				lincs	LSM-33535;	;formula	C15H17FN5
chebi:84930				30-methyldotriacontan-1-ol		JMRWHNACDHWICV-UHFFFAOYSA-N	480.89240	InChI=1S/C33H68O/c1-3-33(2)31-29-27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34/h33-34H,3-32H2,1-2H3	CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	C33H68O	30-methyldotriacontan-1-ol		chebi:77396		reaxys	1880478;	;formula	C33H68O
chebi:50605				2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate		2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate	InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)	C6H11O6PS	2-Hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate	242.18770	[H]C(OP(O)(O)=O)=C(O)C(=O)CCSC	YIEMFVNCENFBSD-UHFFFAOYSA-N	2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-1-yl dihydrogen phosphate		chebi:22327		kegg	C15651;	;formula	C6H11O6PS
chebi:73078				3''-deamino-3''-hydroxykanamycin C		(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2-amino-2-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl alpha-D-glucopyranoside	C18H35N3O12	UPPJKCYSMDGLRE-DNBVWFFRSA-N	N[C@H]1C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N	InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-8(21)11(26)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1	485.48340				kegg	C17999;	;metacyc	CPD-14153;	;formula	C18H35N3O12;	;pmid	22374809
chebi:72881				cardiolipin 64:4(2-)		C73H132O17P2	CL 64:4		chebi:62237		pmid	19656950;	;formula	C73H132O17P2
chebi:104796				N-[(3R,9S,10R)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C35H50N4O6	LKIIRWUIYHEPDR-VUKRRIEASA-N	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h13-18,20,24-26,28,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26-,32-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4	622.796		chebi:24995		lincs	LSM-16159;	;formula	C35H50N4O6
chebi:90352				L-asparagine 2-naphthylamide		InChI=1S/C14H15N3O2/c15-12(8-13(16)18)14(19)17-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12H,8,15H2,(H2,16,18)(H,17,19)/t12-/m0/s1	O=C(NC=1C=CC2=C(C1)C=CC=C2)[C@@H](N)CC(N)=O	L-asparagine-2-naphthylamide	C14H15N3O2	L-asparagine beta-naphthylamide	N(1)1-naphthalen-2-yl-L-aspartamide	257.288	LMENXDIQSZMBBL-LBPRGKRZSA-N		chebi:22475	chebi:88330		reaxys	9137881;	;formula	C14H15N3O2
chebi:67016				tetrahydrofolate		tetrahydrofolate anions	tetrahydrofolate anion	tetrahydrofolates		chebi:67011		formula	
chebi:109692				N-cyclopropyl-3-methyl-1-phenyl-5-thieno[2,3-c]pyrazolecarboxamide		InChI=1S/C16H15N3OS/c1-10-13-9-14(15(20)17-11-7-8-11)21-16(13)19(18-10)12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,17,20)	RVIPGMCDIBEWAQ-UHFFFAOYSA-N	297.376	CC1=NN(C2=C1C=C(S2)C(=O)NC3CC3)C4=CC=CC=C4	C16H15N3OS				lincs	LSM-21120;	;formula	C16H15N3OS
chebi:126143				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC	SFUGSXPFEQWGAS-TXHDDHBJSA-N	C33H47N5O9S2	InChI=1S/C33H47N5O9S2/c1-23-18-38(24(2)21-39)33(40)29-17-26(35-48(41,42)32-20-36(4)22-34-32)10-15-30(29)47-25(3)9-7-8-16-46-31(23)19-37(5)49(43,44)28-13-11-27(45-6)12-14-28/h10-15,17,20,22-25,31,35,39H,7-9,16,18-19,21H2,1-6H3/t23-,24+,25-,31+/m0/s1	721.888		chebi:24995		lincs	LSM-37710;	;formula	C33H47N5O9S2
chebi:3214				Buntanine		InChI=1S/C20H21NO5/c1-10(2)5-6-11-15(23)9-13-16(18(11)24)19(25)12-7-8-14(22)20(26-4)17(12)21(13)3/h5,7-9,22-24H,6H2,1-4H3	COc1c(O)ccc2c1n(C)c1cc(O)c(CC=C(C)C)c(O)c1c2=O	XUUGIWDILRFFER-UHFFFAOYSA-N	Buntanine	C20H21NO5	355.385				cas	119116-85-7;	;kegg	C10653;	;knapsack	C00002144;	;formula	C20H21NO5
chebi:123670				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		InChI=1S/C33H38N6O5/c1-20-17-39(22(3)19-40)32(42)25-13-9-15-27(34-31(41)28-16-21(2)36-38(28)5)30(25)44-29(20)18-37(4)33(43)35-26-14-8-11-23-10-6-7-12-24(23)26/h6-16,20,22,29,40H,17-19H2,1-5H3,(H,34,41)(H,35,43)/t20-,22-,29-/m1/s1	C33H38N6O5	598.693	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	MSKWZOLQXMALEK-AXEQZFEOSA-N				lincs	LSM-35112;	;formula	C33H38N6O5
chebi:133643				(2,4-dichlorophenyl)(phenyl)pyrimidin-5-ylmethanol		MYUPFXPCYUISAG-UHFFFAOYSA-N	InChI=1S/C17H12Cl2N2O/c18-14-6-7-15(16(19)8-14)17(22,12-4-2-1-3-5-12)13-9-20-11-21-10-13/h1-11,22H	C(C1=CN=CN=C1)(O)(C=2C=CC=CC2)C=3C=CC(=CC3Cl)Cl	C17H12Cl2N2O	331.196		chebi:33854	chebi:23697	chebi:26878		formula	C17H12Cl2N2O
chebi:121977				1-(2,4-dihydroxyphenyl)heptane-1,2-dione		236.264	XPGRGRKFZXQRJZ-UHFFFAOYSA-N	CCCCCC(=O)C(=O)C1=C(C=C(C=C1)O)O	C13H16O4	InChI=1S/C13H16O4/c1-2-3-4-5-11(15)13(17)10-7-6-9(14)8-12(10)16/h6-8,14,16H,2-5H2,1H3		chebi:22951		lincs	LSM-33420;	;formula	C13H16O4
chebi:114310				2-amino-4-chlorobenzoic acid [2-oxo-2-(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)ethyl] ester		XGWYJHQRZQXMAE-UHFFFAOYSA-N	C19H25ClN2O3	InChI=1S/C19H25ClN2O3/c1-18(2)7-13-8-19(3,10-18)11-22(13)16(23)9-25-17(24)14-5-4-12(20)6-15(14)21/h4-6,13H,7-11,21H2,1-3H3	CC1(CC2CC(C1)(CN2C(=O)COC(=O)C3=C(C=C(C=C3)Cl)N)C)C	364.867		chebi:36054		lincs	LSM-25770;	;formula	C19H25ClN2O3
chebi:121208				N-[2-(1-cyclohexenyl)ethyl]-4-fluorobenzamide		FLUJDWNFMMMLFN-UHFFFAOYSA-N	InChI=1S/C15H18FNO/c16-14-8-6-13(7-9-14)15(18)17-11-10-12-4-2-1-3-5-12/h4,6-9H,1-3,5,10-11H2,(H,17,18)	247.308	C15H18FNO	C1CCC(=CC1)CCNC(=O)C2=CC=C(C=C2)F				lincs	LSM-32651;	;formula	C15H18FNO
chebi:36107		chebi:30902	chebi:19724		2-naphthoate		UOBYKYZJUGYBDK-UHFFFAOYSA-M	2-naphthoate(1-)	[O-]C(=O)c1ccc2ccccc2c1	InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)/p-1	171.17208	C11H7O2	naphthalene-2-carboxylate		chebi:25482		beilstein	3905271;	;gmelin	329643;	;reaxys	3905271;	;formula	C11H7O2	171.17208
chebi:48460				2-deoxy-beta-D-ribose 1-phosphate		C5H11O7P	OC[C@H]1O[C@H](C[C@@H]1O)OP(O)(O)=O	InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1	2-deoxy-1-O-phosphono-beta-D-erythro-pentofuranose	KBDKAJNTYKVSEK-LMVFSUKVSA-N	2-deoxy-beta-D-erythro-pentofuranose 1-(dihydrogen phosphate)	214.11040		chebi:28542		beilstein	1285903;	;formula	C5H11O7P
chebi:125056				N,N-dimethyl-3-[4-[(1S,5R)-3-[oxo(2-pyrazinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzamide		CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)C5=NC=CN=C5	InChI=1S/C25H25N5O2/c1-29(2)24(31)19-5-3-4-18(12-19)16-6-8-17(9-7-16)23-21-14-30(15-22(23)28-21)25(32)20-13-26-10-11-27-20/h3-13,21-23,28H,14-15H2,1-2H3/t21-,22+,23?	427.499	IETFXVATRVQQOP-AIZNXBIQSA-N	C25H25N5O2				lincs	LSM-36518;	;formula	C25H25N5O2
chebi:100443				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C	InChI=1S/C25H35N5O4/c1-6-11-30-14-17(2)23(33-5)15-29(4)25(32)20-12-19(7-8-22(20)34-16-18(30)3)28-24(31)21-13-26-9-10-27-21/h7-10,12-13,17-18,23H,6,11,14-16H2,1-5H3,(H,28,31)/t17-,18-,23+/m0/s1	469.577	C25H35N5O4	ZGJMWZDWXNCIBA-IUKKYPGJSA-N		chebi:24995		lincs	LSM-11818;	;formula	C25H35N5O4
chebi:27193				undecaprenyl phosphate		undecaprenyl phosphates		chebi:37531		
chebi:74389				Ala-Leu zwitterion		202.25080	CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C([O-])=O	alanylleucine zwitterion	(2S)-2-{[(2S)-2-azaniumylpropanoyl]amino}-4-methylpentanoate	L-alanyl-L-leucine	InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1	L-alanyl-L-leucine zwitterion	C9H18N2O3	AL zwitterion	RDIKFPRVLJLMER-BQBZGAKWSA-N	L-Ala-L-Leu zwitterion		chebi:60466		metacyc	CPD-13398;	;formula	C9H18N2O3
chebi:101216				(2R,3S,4S)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-(2-methylphenyl)sulfonyl-2-azetidinecarbonitrile		WYRXOKNMJBDANC-XJUOHMSHSA-N	InChI=1S/C23H22N2O3S/c1-16-4-2-3-5-22(16)29(27,28)25-20(14-24)23(21(25)15-26)19-12-10-18(11-13-19)9-8-17-6-7-17/h2-5,10-13,17,20-21,23,26H,6-7,15H2,1H3/t20-,21+,23-/m0/s1	406.499	C23H22N2O3S	CC1=CC=CC=C1S(=O)(=O)N2[C@@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C#CC4CC4)CO				lincs	LSM-12585;	;formula	C23H22N2O3S
chebi:49087				2,6-dihydroxynicotinic acid		2,6-dihydroxypyridine-3-carboxylic acid	IGCZQNUHGOYVJI-UHFFFAOYSA-N	OC(=O)c1ccc(O)nc1O	2,6-Dihydroxynicotinate	155.10824	InChI=1S/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)	C6H5NO4				beilstein	136983;	;kegg	C15523;	;formula	C6H5NO4
chebi:6620				MK-129		Clc1ccc(COc2ccc(cc2)N2C(=O)C3=C(CCCC3)C2=O)cc1	InChI=1S/C21H18ClNO3/c22-15-7-5-14(6-8-15)13-26-17-11-9-16(10-12-17)23-20(24)18-3-1-2-4-19(18)21(23)25/h5-12H,1-4,13H2	C21H18ClNO3	367.826	ZHKWNOGSHWXSDY-UHFFFAOYSA-N	MK-129		chebi:23763		kegg	C11034;	;formula	C21H18ClNO3
chebi:1098				2-Formaminobenzoylacetate		InChI=1S/C10H9NO4/c12-6-11-8-4-2-1-3-7(8)9(13)5-10(14)15/h1-4,6H,5H2,(H,11,12)(H,14,15)	2-Formaminobenzoylacetate	207.183	C10H9NO4	OC(=O)CC(=O)c1ccccc1NC=O	ZGQVEYFFYPOUKD-UHFFFAOYSA-N		chebi:25384		kegg	C05835;	;formula	C10H9NO4
chebi:66473				1alpha-hydroperoxy-guaia-10(15),11-diene		[H][C@@]12C[C@@H](CCC(=C)[C@@]1(CC[C@@H]2C)OO)C(C)=C	LSSAEGXLQBRSBC-PMOUVXMZSA-N	236.34990	InChI=1S/C15H24O2/c1-10(2)13-6-5-12(4)15(17-16)8-7-11(3)14(15)9-13/h11,13-14,16H,1,4-9H2,2-3H3/t11-,13+,14-,15+/m0/s1	C15H24O2	(1S,3aS,7R,8aS)-1-methyl-4-methylidene-7-(prop-1-en-2-yl)octahydroazulen-3a(1H)-yl hydroperoxide		chebi:35924		pmid	15577255;	;formula	C15H24O2;	;reaxys	9928499
chebi:121961				2-(1,3-benzothiazol-2-ylmethoxy)phenol		257.309	C1=CC=C2C(=C1)N=C(S2)COC3=CC=CC=C3O	RBWODSZEUGEGOO-UHFFFAOYSA-N	InChI=1S/C14H11NO2S/c16-11-6-2-3-7-12(11)17-9-14-15-10-5-1-4-8-13(10)18-14/h1-8,16H,9H2	C14H11NO2S				lincs	LSM-33404;	;formula	C14H11NO2S
chebi:108693				1-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)C)[C@H](C)CO	440.536	SSJJWSMGDNAKCS-CBGDNZLLSA-N	InChI=1S/C24H32N4O4/c1-16-13-28(17(2)15-29)23(30)19-11-8-12-20(22(19)32-21(16)14-27(3)4)26-24(31)25-18-9-6-5-7-10-18/h5-12,16-17,21,29H,13-15H2,1-4H3,(H2,25,26,31)/t16-,17-,21-/m1/s1	C24H32N4O4				lincs	LSM-20092;	;formula	C24H32N4O4
chebi:27871		chebi:23122	chebi:3621		chloroacetaldehyde		2-Chloroethanal	78.49800	2-Chloro-1-ethanal	Chloroaldehyde	C2H3ClO	Chloroacetaldehyde	chloroacetaldehyde	Monochloroacetaldehyde	InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2	[H]C(=O)CCl	QSKPIOLLBIHNAC-UHFFFAOYSA-N				cas	107-20-0;	;beilstein	1071226;	;kegg	C06754;	;formula	C2H3ClO;	;um-bbd_compid	c0003
chebi:97749				LSM-9128		560.728	INXMEFHWZGRULI-RLPNJSHFSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4CCCCC4)C5=CC=CC=C5N2C)[C@@H](C)CO	C33H44N4O4	InChI=1S/C33H44N4O4/c1-22-18-37(23(2)20-38)32(39)31-30(27-16-10-11-17-28(27)36(31)4)26-15-9-8-12-24(26)21-41-29(22)19-35(3)33(40)34-25-13-6-5-7-14-25/h8-12,15-17,22-23,25,29,38H,5-7,13-14,18-21H2,1-4H3,(H,34,40)/t22-,23+,29-/m1/s1		chebi:46867		lincs	LSM-9128;	;formula	C33H44N4O4
chebi:119993				2-(2,3-dihydroxypropylamino)-5-nitro-3-pyridinecarbonitrile		BGKVIAKFOYSKOZ-UHFFFAOYSA-N	C9H10N4O4	238.200	InChI=1S/C9H10N4O4/c10-2-6-1-7(13(16)17)3-11-9(6)12-4-8(15)5-14/h1,3,8,14-15H,4-5H2,(H,11,12)	C1=C(C(=NC=C1[N+](=O)[O-])NCC(CO)O)C#N				lincs	LSM-31436;	;formula	C9H10N4O4
chebi:98249				LSM-9628		C24H32N2O3	InChI=1S/C24H32N2O3/c1-17-13-26(18(2)15-27)24(28)22-12-8-7-11-21(22)20-10-6-5-9-19(20)16-29-23(17)14-25(3)4/h5-12,17-18,23,27H,13-16H2,1-4H3/t17-,18-,23-/m0/s1	ICBPOKCISFMJKJ-BSRJHKFKSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C)[C@@H](C)CO	396.523				lincs	LSM-9628;	;formula	C24H32N2O3
chebi:20551				mesalaminate(1-)		5-aminosalicylate anion	5-aminosalicylate	5-aminosalicylate(1-)	Nc1ccc(O)c(c1)C([O-])=O	mesalaminate anion	C7H6NO3	KBOPZPXVLCULAV-UHFFFAOYSA-M	5-amino-2-hydroxybenzoate	152.12740	InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1	mesalaminate		chebi:22494	chebi:24675		beilstein	8144503;	;um-bbd_compid	c0732;	;reaxys	8144503;	;formula	C7H6NO3
chebi:123011				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		441.478	InChI=1S/C23H27N3O6/c1-30-8-7-25-21(28)11-16-10-18-17-9-15(26-23(29)14-3-2-6-24-12-14)4-5-19(17)32-22(18)20(13-27)31-16/h2-6,9,12,16,18,20,22,27H,7-8,10-11,13H2,1H3,(H,25,28)(H,26,29)/t16-,18-,20+,22+/m0/s1	C23H27N3O6	COCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CN=CC=C4	IZHKYGZZVSGRFT-FDGCKHTNSA-N				lincs	LSM-34454;	;formula	C23H27N3O6
chebi:91578				2-amino-4-[4-(2-bromo-4,5-difluorophenoxy)anilino]-4-oxobutanoic acid		BNYDDAAZMBUFRG-UHFFFAOYSA-N	InChI=1S/C16H13BrF2N2O4/c17-10-5-11(18)12(19)6-14(10)25-9-3-1-8(2-4-9)21-15(22)7-13(20)16(23)24/h1-6,13H,7,20H2,(H,21,22)(H,23,24)	C16H13BrF2N2O4	C1=CC(=CC=C1NC(=O)CC(C(=O)O)N)OC2=CC(=C(C=C2Br)F)F	415.186		chebi:35618		lincs	LSM-1382;	;formula	C16H13BrF2N2O4
chebi:115200				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		FNRFWBTYLPGHMZ-WHSLLNHNSA-N	C24H35N3O5	445.553	CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@H]1C)C)OC)C	InChI=1S/C24H35N3O5/c1-6-22(28)27-12-15(2)21(31-5)13-26(4)24(30)19-11-18(25-23(29)17-7-8-17)9-10-20(19)32-14-16(27)3/h9-11,15-17,21H,6-8,12-14H2,1-5H3,(H,25,29)/t15-,16-,21-/m1/s1		chebi:24995		lincs	LSM-26659;	;formula	C24H35N3O5
chebi:121343				4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoic acid (4-oxo-2,3-dihydro-1H-cyclopenta[c][1]benzopyran-7-yl) ester		InChI=1S/C25H27NO6S/c1-15(2)13-22(26-33(29,30)18-10-7-16(3)8-11-18)25(28)31-17-9-12-20-19-5-4-6-21(19)24(27)32-23(20)14-17/h7-12,14-15,22,26H,4-6,13H2,1-3H3	C25H27NO6S	469.552	CC1=CC=C(C=C1)S(=O)(=O)NC(CC(C)C)C(=O)OC2=CC3=C(C=C2)C4=C(CCC4)C(=O)O3	DFDYEYULIXRTID-UHFFFAOYSA-N				lincs	LSM-32786;	;formula	C25H27NO6S
chebi:94662				4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfo-2-naphthalenylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid		COC1=C(C=CC(=C1)C2=CC(=C(C=C2)NN=C3C=CC4=C(C3=O)C(=C(C=C4S(=O)(=O)O)S(=O)(=O)O)N)OC)NN=C5C=CC6=C(C5=O)C(=C(C=C6S(=O)(=O)O)S(=O)(=O)O)N	904.882	C34H28N6O16S4	BGULJNMSWJQIEK-UHFFFAOYSA-N	InChI=1S/C34H28N6O16S4/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)				lincs	LSM-5668;	;formula	C34H28N6O16S4
chebi:30446				dihydridotellurium(.1+)		tellaniumyl	H2Te+	OENMIUZLVPTFAA-UHFFFAOYSA-N	129.61588	[H][Te+][H]	InChI=1S/H2Te/h1H2/q+1	H2Te	[TeH2](.+)	H2Te(.+)	dihydridotellurium(.1+)				cas	59403-97-3;	;gmelin	396470;	;formula	H2Te
chebi:76894				A41030A(1-)		[NH3+][C@@H]1c2ccc(O)c(Oc3cc(O)cc(c3)[C@@H]3NC(=O)[C@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@@H](NC7=O)C([O-])=O)c5[O-])c(Cl)c4)NC1=O)c2	InChI=1S/C58H44Cl3N7O18/c59-31-7-20-1-5-37(31)85-40-15-25-16-41(51(40)75)86-38-6-3-22(12-32(38)60)49(73)48-57(81)67-47(58(82)83)29-18-27(70)19-36(72)42(29)30-11-24(13-33(61)50(30)74)45(56(80)68-48)65-55(79)46(25)66-54(78)44-23-9-26(69)17-28(10-23)84-39-14-21(2-4-35(39)71)43(62)53(77)63-34(8-20)52(76)64-44/h1-7,9-19,34,43-49,69-75H,8,62H2,(H,63,77)(H,64,76)(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,82,83)/p-1/t34-,43+,44-,45+,46+,47+,48-,49+/m0/s1	KJTFTWQSEBLIPM-RIZHWKQXSA-M	1232.35800	7-demethyl-64-O-demethyl-19-deoxy-22,31,45-trichlororistomycin A aglycone	C58H43Cl3N7O18	desulfo-A47934				metacyc	CPD-15751;	;formula	C58H43Cl3N7O18;	;pmid	17329243
chebi:126339				4-[4-[(1S,5R)-6-(1,3-benzodioxol-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile		InChI=1S/C26H23N3O2/c27-12-17-1-4-19(5-2-17)20-6-8-21(9-7-20)26-22-13-28-14-23(26)29(22)15-18-3-10-24-25(11-18)31-16-30-24/h1-11,22-23,26,28H,13-16H2/t22-,23+,26?	KSLUSKGAVZKHEV-XZQOPNAISA-N	C26H23N3O2	409.481	C1[C@@H]2C([C@@H](N2CC3=CC4=C(C=C3)OCO4)CN1)C5=CC=C(C=C5)C6=CC=C(C=C6)C#N		chebi:18379		lincs	LSM-37905;	;formula	C26H23N3O2
chebi:34799				Isoguvacine		OC(=O)C1=CCNCC1	C6H9NO2	127.141	KRVDMABBKYMBHG-UHFFFAOYSA-N	InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)	Isoguvacine				cas	64603-90-3;	;kegg	C13694;	;formula	C6H9NO2
chebi:122432				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		389.446	C1COCCC1C(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC=NC=C3	C20H27N3O5	InChI=1S/C20H27N3O5/c24-13-18-17(23-20(26)15-5-9-27-10-6-15)2-1-16(28-18)11-19(25)22-12-14-3-7-21-8-4-14/h1-4,7-8,15-18,24H,5-6,9-13H2,(H,22,25)(H,23,26)/t16-,17-,18-/m1/s1	ZNNAKNJWDLOPKK-KZNAEPCWSA-N				lincs	LSM-33875;	;formula	C20H27N3O5
chebi:89105				PC(20:1(11Z)/18:2(9Z,12Z))		1-Eicosenoyl-2-linoleoyl-sn-glycero-3-phosphocholine	GPCho(20:1w9/18:2w6)	PC(20:1w9/18:2w6)	GPCho(20:1n9/18:2n6)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(38:3)	Phosphatidylcholine(20:1n9/18:2n6)	PC(20:1/18:2)	PC aa C38:3	GPCho(20:1/18:2)	Lecithin	Phosphatidylcholine(20:1/18:2)	812.152	Phosphatidylcholine(20:1w9/18:2w6)	(2-{[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h15,17,20-22,24,44H,6-14,16,18-19,23,25-43H2,1-5H3/b17-15-,22-20-,24-21-/t44-/m1/s1	GPCho(38:3)	KJDCENXZHMAYTN-VHWCKNCUSA-N	PC(20:1n9/18:2n6)	PC(38:3)	C46H86NO8P		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08303;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H86NO8P;	;pmid	24023812
chebi:68653				[alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-)		C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O	[N-acetyl-alpha-D-galactosaminyl-(1->4)]4-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate	alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate	YGYQMWIRLGPSQQ-MVDZMULYSA-L	[N-acetyl-alpha-D-galactosaminyl-(1->4)]4-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-)	C105H171N7O36P2	2169.45410	InChI=1S/C105H173N7O36P2/c1-58(2)31-21-32-59(3)33-22-34-60(4)35-23-36-61(5)37-24-38-62(6)39-25-40-63(7)41-26-42-64(8)43-27-44-65(9)45-28-46-66(10)47-29-48-67(11)49-30-50-68(12)51-52-135-149(131,132)148-150(133,134)147-105-88(112-76(20)124)99(82(69(13)136-105)106-70(14)118)146-104-87(111-75(19)123)94(130)98(81(57-117)141-104)145-103-86(110-74(18)122)93(129)97(80(56-116)140-103)144-102-85(109-73(17)121)92(128)96(79(55-115)139-102)143-101-84(108-72(16)120)91(127)95(78(54-114)138-101)142-100-83(107-71(15)119)90(126)89(125)77(53-113)137-100/h31,33,35,37,39,41,43,45,47,49,51,69,77-105,113-117,125-130H,21-30,32,34,36,38,40,42,44,46,48,50,52-57H2,1-20H3,(H,106,118)(H,107,119)(H,108,120)(H,109,121)(H,110,122)(H,111,123)(H,112,124)(H,131,132)(H,133,134)/p-2/b59-33+,60-35+,61-37+,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-/t69-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90-,91-,92-,93-,94-,95+,96+,97+,98+,99+,100-,101-,102-,103-,104-,105-/m1/s1	[alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate	alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-)	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2,4-diacetamido-2,4,6-trideoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose				pmid	16547029	16186480;	;formula	C105H171N7O36P2
chebi:65428				ardisianoside D		C46H76O16	3beta-O-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-alpha-L-arabinopyranosyl-13beta,28-epoxy-16alpha-hydroxyoleanane	InChI=1S/C46H76O16/c1-40(2)14-15-45-21-58-46(27(45)16-40)13-9-26-42(5)11-10-29(41(3,4)25(42)8-12-43(26,6)44(46,7)17-28(45)49)61-37-35(55)32(52)24(20-57-37)60-39-36(33(53)31(51)23(18-47)59-39)62-38-34(54)30(50)22(48)19-56-38/h22-39,47-55H,8-21H2,1-7H3/t22-,23-,24+,25+,26-,27-,28-,29+,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+,42+,43-,44+,45-,46+/m1/s1	DYAQVNOJMUMVBF-XKXSQMESSA-N	(3beta,16alpha)-16-hydroxy-13,28-epoxyoleanan-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-alpha-L-arabinopyranoside	885.08600	[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O)C2(C)C	3beta-O-beta-D-Xylp-(1->2)-beta-D-Glcp-(1->4)-alpha-L-Arap-13beta,28-epoxy-16alpha-hydroxyoleanane		chebi:35681	chebi:37407		pmid	17243725	22940450;	;formula	C46H76O16;	;reaxys	22932249
chebi:71638				versiconal hemiacetal		InChI=1S/C18H14O8/c19-2-1-7-13-11(26-18(7)25)5-9-14(17(13)24)16(23)12-8(15(9)22)3-6(20)4-10(12)21/h3-5,7,18-21,24-25H,1-2H2	versiconal	358.29900	CMMJVRKBQZHKPV-UHFFFAOYSA-N	2,4,6,8-tetrahydroxy-3-(2-hydroxyethyl)-2,3-dihydroanthra[2,3-b]furan-5,10-dione	OCCC1C(O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12	versiconal anthrafuran form	versiconal hemiacetal form	C18H14O8		chebi:38131		pmid	15933021	12513978;	;formula	C18H14O8;	;metacyc	CPD-10171
chebi:19290				2,22,25-trideoxyecdysone		3beta,14alpha-Dihydroxy-5beta-cholest-7-en-6-one	C27H44O3	416.63646	FADCOUQPHXGWQS-ZCDXYYCTSA-N	3beta,14-dihydroxy-5beta-cholest-7-en-6-one	InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-21,23,28,30H,6-15H2,1-5H3/t18-,19+,20-,21+,23+,25-,26-,27-/m1/s1	[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	2,22,25-Trideoxyecdysone		chebi:51689	chebi:36836	chebi:36883		cas	39219-57-3;	;kegg	C16493;	;reaxys	5304720;	;formula	C27H44O3
chebi:102027				2-[(1R,3R,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		KFOACEMMMUKWEO-AIVLZAJPSA-N	C24H28FN3O5	457.496	CCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4F	InChI=1S/C24H28FN3O5/c1-2-9-26-22(30)12-15-11-17-16-10-14(7-8-20(16)33-23(17)21(13-29)32-15)27-24(31)28-19-6-4-3-5-18(19)25/h3-8,10,15,17,21,23,29H,2,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t15-,17+,21-,23-/m1/s1				lincs	LSM-13388;	;formula	C24H28FN3O5
chebi:65620				3beta-[(beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4,5-trimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one		FLAULGUSZSPUPV-FDKPUIKUSA-N	[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H]2OC(C)=O)[C@]1(O)[C@@H](C)C(=O)CCC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3beta-[(beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4,5-trimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one	1095.22640	(3beta,16beta,20R)-16-({2-O-acetyl-3-O-[2-O-(3,4,5-trimethoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-en-3-yl beta-D-glucopyranoside	InChI=1S/C55H82O22/c1-25(2)10-13-34(58)26(3)55(66)40(21-33-31-12-11-29-20-30(14-16-53(29,5)32(31)15-17-54(33,55)6)73-50-44(64)43(63)42(62)39(22-56)74-50)75-52-48(72-27(4)57)45(36(60)24-71-52)77-51-47(41(61)35(59)23-70-51)76-49(65)28-18-37(67-7)46(69-9)38(19-28)68-8/h11,18-19,25-26,30-33,35-36,39-45,47-48,50-52,56,59-64,66H,10,12-17,20-24H2,1-9H3/t26-,30-,31+,32-,33-,35+,36-,39+,40-,41-,42+,43-,44+,45-,47+,48+,50+,51-,52-,53-,54-,55+/m0/s1	C55H82O22		chebi:22798	chebi:36054	chebi:47622		pmid	12398536;	;formula	C55H82O22
chebi:108264				2-methyl-3-phenyl-5-propyl-7-[4-(2-pyridinyl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine		InChI=1S/C25H28N6/c1-3-9-21-18-23(30-16-14-29(15-17-30)22-12-7-8-13-26-22)31-25(27-21)24(19(2)28-31)20-10-5-4-6-11-20/h4-8,10-13,18H,3,9,14-17H2,1-2H3	C25H28N6	SKCHVQGQMSDADA-UHFFFAOYSA-N	412.531	CCCC1=NC2=C(C(=NN2C(=C1)N3CCN(CC3)C4=CC=CC=N4)C)C5=CC=CC=C5				lincs	LSM-19641;	;formula	C25H28N6
chebi:117038				LSM-28486		CC(C)(C)C1=CC2=NC3=C(CN(C3=O)CC4=CC=CC=C4)C(=O)N2N1	FEVIKHXUNPKMJB-UHFFFAOYSA-N	C19H20N4O2	336.388	InChI=1S/C19H20N4O2/c1-19(2,3)14-9-15-20-16-13(17(24)23(15)21-14)11-22(18(16)25)10-12-7-5-4-6-8-12/h4-9,21H,10-11H2,1-3H3				lincs	LSM-28486;	;formula	C19H20N4O2
chebi:125145				6-methoxy-2-[(5-nitro-2-furanyl)methyl]-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-7-ol		DDRGAGSWKRPPPE-UHFFFAOYSA-N	C19H18N2O5S	InChI=1S/C19H18N2O5S/c1-25-16-9-12-6-7-20(11-13-4-5-18(26-13)21(23)24)19(14(12)10-15(16)22)17-3-2-8-27-17/h2-5,8-10,19,22H,6-7,11H2,1H3	COC1=C(C=C2C(N(CCC2=C1)CC3=CC=C(O3)[N+](=O)[O-])C4=CC=CS4)O	386.423				lincs	LSM-36609;	;formula	C19H18N2O5S
chebi:25881				pentahydroxycyclohexanone				chebi:24693		
chebi:117444				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		441.478	C23H27N3O6	CLWRRFDHWRUPJJ-MVIJMRCYSA-N	InChI=1S/C23H27N3O6/c1-30-13-22(29)26-14-5-6-19-17(8-14)18-9-16(31-20(12-27)23(18)32-19)10-21(28)25-11-15-4-2-3-7-24-15/h2-8,16,18,20,23,27H,9-13H2,1H3,(H,25,28)(H,26,29)/t16-,18+,20+,23-/m0/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=N4				lincs	LSM-28893;	;formula	C23H27N3O6
chebi:111222				N-[[4-(dimethylsulfamoyl)anilino]-sulfanylidenemethyl]-2-phenylacetamide		377.484	InChI=1S/C17H19N3O3S2/c1-20(2)25(22,23)15-10-8-14(9-11-15)18-17(24)19-16(21)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H2,18,19,21,24)	CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=S)NC(=O)CC2=CC=CC=C2	C17H19N3O3S2	KAHBTDGMUYLGIF-UHFFFAOYSA-N				lincs	LSM-22678;	;formula	C17H19N3O3S2
chebi:20391				4-hydroxy-L-lysine		InChI=1S/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4?,5-/m0/s1	ASYBZHICIMVQII-AKGZTFGVSA-N	162.18700	C6H14N2O3	NCCC(O)C[C@H](N)C(O)=O		chebi:86273	chebi:24661	chebi:83822		formula	C6H14N2O3
chebi:72077				phosphatidylserine 38:6(1-)		phosphatidylserine(38:6)	807.0249	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS 38:6	PS(38:6)	C44H73NO10P		chebi:57262		formula	C44H73NO10P
chebi:124013				N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		C29H42FN3O6S	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C	KDWFAOIYLGHTDK-DCRAHPAHSA-N	InChI=1S/C29H42FN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21+,22+,28-/m1/s1	579.726		chebi:24995		lincs	LSM-35455;	;formula	C29H42FN3O6S
chebi:81147				N-Methylanthranilamide		InChI=1S/C8H10N2O/c1-10-8(11)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3,(H,10,11)	CNC(=O)c1ccccc1N	N-Methyl-2-aminobenzamide	C8H10N2O	150.17780	KIMWOULVHFLJIU-UHFFFAOYSA-N		chebi:22495		kegg	C17512;	;formula	C8H10N2O
chebi:86585				ferulic acid methyl ester monoacetate		HLCZBCWZTSEZGB-FNORWQNLSA-N	COC(=O)\\C=C\\c1ccc(OC(C)=O)c(OC)c1	250.24730	methyl (2E)-3-[4-(acetyloxy)-3-methoxyphenyl]prop-2-enoate	methyl 4-acetoxy-3-methoxycinnamate	acetylated methyl ferulate	InChI=1S/C13H14O5/c1-9(14)18-11-6-4-10(8-12(11)16-2)5-7-13(15)17-3/h4-8H,1-3H3/b7-5+	C13H14O5		chebi:47622	chebi:25235	chebi:36087		reaxys	2468600;	;formula	C13H14O5
chebi:68799				Duplicate chrysazin		ISILRZFXUDMGTQ-UHFFFAOYSA-N	[H]OC1C([H])C([H])C([H])C2C1C(=O)C1C(O[H])C([H])C([H])C([H])C1C2=O	252.30620	InChI=1S/C14H20O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h7-12,15-16H,1-6H2	C14H20O4				chemspider	2845;	;pmid	16904330;	;formula	C14H20O4
chebi:37881				cis-1,2,3,4-tetrahydronaphthalene-2,3-diol		1,2,3,4-tetrahydronaphthalene-cis-2,3-diol	O[C@H]1Cc2ccccc2C[C@H]1O	C10H12O2	(2R,3S)-1,2,3,4-tetrahydronaphthalene-2,3-diol	InChI=1S/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2/t9-,10+	164.20108	DHTGPMXCRKCPTP-AOOOYVTPSA-N		chebi:37879		cas	35583-15-4;	;beilstein	1871635;	;formula	C10H12O2
chebi:42663				5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine		5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine	327.34300	C18H13N7	5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE				pdbechem	FRZ;	;formula	C18H13N7
chebi:126122				[(8R,9R,10R)-6-(4-oxanylmethyl)-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		421.576	InChI=1S/C26H35N3O2/c30-19-25-26(22-7-5-21(6-8-22)23-4-3-11-27-16-23)24-18-28(12-1-2-13-29(24)25)17-20-9-14-31-15-10-20/h3-8,11,16,20,24-26,30H,1-2,9-10,12-15,17-19H2/t24-,25-,26+/m0/s1	RJZMBPWJQGQEHM-KKUQBAQOSA-N	C1CCN2[C@@H](CN(C1)CC3CCOCC3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CN=CC=C5	C26H35N3O2				lincs	LSM-37689;	;formula	C26H35N3O2
chebi:15617		chebi:10895	chebi:223		(2R,3Z)-phycocyanobilin		(2R,3Z)-8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin-1,19(21H,24H)-dione	CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(\\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\\3=C\\C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C	C33H38N4O6	586.67818	(3Z)-Phycocyanobilin	XAVVMXGLKJSJDU-NSNBCYBJSA-N	InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,29-15-/t19-/m1/s1		chebi:47955		kegg	C05786;	;metacyc	3Z-PHYCOCYANOBILIN;	;formula	C33H38N4O6
chebi:48677				alpha-D-sorbopyranose		OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O	180.15588	LKDRXBCSQODPBY-MOJAZDJTSA-N	C6H12O6	InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1	alpha-D-sorbopyranose		chebi:48674		beilstein	1907320;	;formula	C6H12O6
chebi:124918				3-[[4-(dimethylamino)-1-oxobut-2-enyl]amino]-N-[3-methyl-4-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide		InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)	507.587	GJFCSAPFHAXMSF-UHFFFAOYSA-N	CC1=C(C=CC(=C1)NC(=O)C2=CC(=CC=C2)NC(=O)C=CCN(C)C)NC3=NC=CC(=N3)C4=CN=CC=C4	C29H29N7O2		chebi:22702		lincs	LSM-36360;	;formula	C29H29N7O2
chebi:49011				D-aspartic 1-amide		PMLJIHNCYNOQEQ-UWTATZPHSA-N	InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m1/s1	(3R)-3,4-diamino-4-oxobutanoic acid	C4H8N2O3	D-aspartic acid 1-amide	132.11800	D-aspartic 1-amide	D-alpha-asparagine	N[C@H](CC(O)=O)C(N)=O		chebi:49010		beilstein	1723520;	;formula	C4H8N2O3
chebi:38715				thiomalate(3-)		[O-]C(=O)CC([S-])C([O-])=O	2-sulfidobutanedioate	NJRXVEJTAYWCQJ-UHFFFAOYSA-K	C4H3O4S	InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-3	2-sulfidosuccinate	147.13022		chebi:38717		beilstein	4181562;	;gmelin	327564;	;formula	C4H3O4S
chebi:104918				2-[[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one		JWXFOJJHFNTLGM-UHFFFAOYSA-N	C22H25N5OS3	471.666	CC1=C(SC2=C1C(=O)NC(=N2)CSC3=NN=C(N3C4CCCCC4)CC5=CC=CS5)C	InChI=1S/C22H25N5OS3/c1-13-14(2)31-21-19(13)20(28)23-17(24-21)12-30-22-26-25-18(11-16-9-6-10-29-16)27(22)15-7-4-3-5-8-15/h6,9-10,15H,3-5,7-8,11-12H2,1-2H3,(H,23,24,28)				lincs	LSM-16281;	;formula	C22H25N5OS3
chebi:64910				C20 phytosphingosine		CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO	UQAUXYMLKGFKBX-ZCNNSNEGSA-N	(2S,3S,4R)-2-aminoicosane-1,3,4-triol	C20H43NO3	InChI=1S/C20H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)20(24)18(21)17-22/h18-20,22-24H,2-17,21H2,1H3/t18-,19+,20-/m0/s1	345.56030	(2S,3S,4R)-2-aminoeicosane-1,3,4-triol				pmid	9405471	6746635;	;formula	C20H43NO3;	;reaxys	7290433
chebi:98547				(2R,3R,3aS,9bS)-7-(cyclopenten-1-yl)-1-(cyclopropanecarbonyl)-N-ethyl-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		411.495	C23H29N3O4	NWUADCREYHZISA-IZBJGVDFSA-N	InChI=1S/C23H29N3O4/c1-2-24-21(28)20-17(12-27)16-11-25-18(19(16)26(20)22(29)14-7-8-14)10-9-15(23(25)30)13-5-3-4-6-13/h5,9-10,14,16-17,19-20,27H,2-4,6-8,11-12H2,1H3,(H,24,28)/t16-,17-,19+,20-/m1/s1	CCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CCCC4)[C@H]2N1C(=O)C5CC5)CO		chebi:22475		lincs	LSM-9926;	;formula	C23H29N3O4
chebi:43193				N-[(5-methylisoxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N(1)-((1S)-4-ethoxy-4-oxo-1-\{[(3S)-2-oxopyrrolidin-3-yl]methyl\}but-2-enyl)-L-leucinamide		N-[(5-methylisoxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N-[(1S,2E)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}but-2-en-1-yl]-L-leucinamide	LIVSSCDUYUOZEL-GLXPMXKMSA-N	N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]-L-ALANYL-L-VALYL-N~1~-((1S)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE	618.72188	C30H46N6O8	InChI=1S/C30H46N6O8/c1-8-43-24(37)10-9-21(15-20-11-12-31-27(20)39)33-28(40)22(13-16(2)3)34-30(42)25(17(4)5)35-26(38)19(7)32-29(41)23-14-18(6)44-36-23/h9-10,14,16-17,19-22,25H,8,11-13,15H2,1-7H3,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)/b10-9+/t19-,20-,21+,22-,25-/m0/s1	[H]N1C(=O)[C@@]([H])(C([H])([H])C1([H])[H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)c1noc(c1[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(\\[H])=C(/[H])C(=O)OC([H])([H])C([H])([H])[H]		chebi:74223	chebi:47923		pdbechem	I12;	;formula	C30H46N6O8
chebi:86943				Sinapyl p-coumarate		356.12598835999995	OHILCANPGNXJLQ-YZQQHVNFSA-N	COC=1C=C(\\C=C\\COC(\\C=C\\C2=CC=C(C=C2)O)=O)C=C(C1O)OC	C20H20O6	InChI=1S/C20H20O6/c1-24-17-12-15(13-18(25-2)20(17)23)4-3-11-26-19(22)10-7-14-5-8-16(21)9-6-14/h3-10,12-13,21,23H,11H2,1-2H3/b4-3+,10-7+		chebi:36087		formula	C20H20O6
chebi:90153				alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(2-)		[C@@]1(O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@@H]5O[C@@H]([C@@H]([C@@H]([C@H]5O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)CO)NC(C)=O)(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O	1836.065	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-(octadecanoyl)-sphing-4-enine	GD1a ganglioside (C18)(2-)	RXIWRIRPTSKUTD-BFJDPXHSSA-L	(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	InChI=1S/C84H148N4O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(103)88-48(49(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-116-78-67(109)66(108)70(56(42-93)119-78)121-80-69(111)76(127-84(82(114)115)37-51(100)60(86-46(4)96)74(125-84)63(105)53(102)39-90)71(57(43-94)120-80)122-77-61(87-47(5)97)72(64(106)54(40-91)117-77)123-79-68(110)75(65(107)55(41-92)118-79)126-83(81(112)113)36-50(99)59(85-45(3)95)73(124-83)62(104)52(101)38-89/h32,34,48-57,59-80,89-94,98-102,104-111H,6-31,33,35-44H2,1-5H3,(H,85,95)(H,86,96)(H,87,97)(H,88,103)(H,112,113)(H,114,115)/p-2/b34-32+/t48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71-,72+,73+,74+,75-,76+,77-,78+,79-,80-,83-,84-/m0/s1	alpha-Neup5Ac-(2->3)-beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer(d18:1/18:0)(2-)	C84H146N4O39	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-octadecanoylsphingosine(2-)		chebi:78445		formula	C84H146N4O39
chebi:113746				1-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea		440.536	SSJJWSMGDNAKCS-LZJOCLMNSA-N	InChI=1S/C24H32N4O4/c1-16-13-28(17(2)15-29)23(30)19-11-8-12-20(22(19)32-21(16)14-27(3)4)26-24(31)25-18-9-6-5-7-10-18/h5-12,16-17,21,29H,13-15H2,1-4H3,(H2,25,26,31)/t16-,17-,21+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)C)[C@H](C)CO	C24H32N4O4				lincs	LSM-25178;	;formula	C24H32N4O4
chebi:89013				PC(16:0/P-18:1(11Z))		InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-41(40-50-51(45,46)49-38-36-43(3,4)5)39-48-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h16,18,34,37,41H,6-15,17,19-33,35-36,38-40H2,1-5H3/b18-16-,37-34-	GPCho(34:1)	GPCho(16:0/18:1w7)	C(C(COC(CCCCCCCCCCCCCCC)=O)O/C=C\\CCCCCCCC/C=C\\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	GPCho(16:0/18:1)	Phosphatidylcholine(16:0/18:1w7)	PC(16:0/18:1n7)	PC(34:1)	1-Palmitoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphocholine	GPCho(16:0/18:1n7)	PC(16:0/18:1)	Lecithin	PC aa C34:1	744.078	PC(16:0/18:1w7)	(2-{[3-(hexadecanoyloxy)-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	MPQGNHKVOVYEEN-RTVLTNFHSA-N	Phosphatidylcholine(34:1)	C42H82NO7P	Phosphatidylcholine(16:0/18:1)	Phosphatidylcholine(16:0/18:1n7)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB07996;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H82NO7P;	;pmid	24023812
chebi:133587				1,2,3-benzenetriol monosulfate(1-)		pyrogallol monosulfate anions	1,2,3-benzenetriol monosulfate anion	pyrogallol monosulfate(1-)	pyrogallol monosulfate anion	1,2,3-benzenetriol monosulfate anions	1,2,3-benzenetriol sulfate		chebi:58958		formula	
chebi:47343				5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine		248.71128	5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine	5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE	C12H13ClN4				pdbechem	CP6;	;formula	C12H13ClN4
chebi:68142				epigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate		3,4,5-Trihydroxy-benzoic acid (2R,3R,4R,2'R,3'R)-3,5,7,5',7'-pentahydroxy-2,2'-bis-(3,4,5-trihydroxy-phenyl)-3,4,3',4'-tetrahydro-2H,2'H-[4,8']bichromenyl-3'-yl ester	JSBXKZFDEDBAQA-WUFIRYPCSA-N	762.62330	InChI=1S/C37H30O18/c38-14-7-17(40)27-25(8-14)53-35(12-3-21(44)31(49)22(45)4-12)33(51)29(27)28-18(41)10-16(39)15-9-26(54-37(52)13-5-23(46)32(50)24(47)6-13)34(55-36(15)28)11-1-19(42)30(48)20(43)2-11/h1-8,10,26,29,33-35,38-51H,9H2/t26-,29-,33-,34-,35-/m1/s1	O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	C37H30O18				pmid	21553897;	;formula	C37H30O18
chebi:68066				Ramonanin B, (rel)-		GVLSMMAPMUCRRO-RZTCZVRSSA-N	rel-2-methoxy-4-[(1R,2'S,3S,5'R,6R)-1,3,5'-tris(4-hydroxy-3-methoxyphenyl)-3'-methylidenespiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]phenol	COc1cc(ccc1O)[C@@H]1O[C@H](c2ccc(O)c(OC)c2)[C@@]2(CCC3=C(C2)[C@H](O[C@H]3c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)C1=C	680.73960	C40H40O10	InChI=1S/C40H40O10/c1-21-36(22-6-10-28(41)32(16-22)45-2)50-39(25-9-13-31(44)35(19-25)48-5)40(21)15-14-26-27(20-40)38(24-8-12-30(43)34(18-24)47-4)49-37(26)23-7-11-29(42)33(17-23)46-3/h6-13,16-19,36-39,41-44H,1,14-15,20H2,2-5H3/t36-,37+,38-,39-,40-/m1/s1				pmid	21391655;	;formula	C40H40O10
chebi:113702				(2S,3S)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	493.563	C26H34F3N3O3	MFZVISJYBZETPX-HOOSLVGPSA-N	InChI=1S/C26H34F3N3O3/c1-17-13-32(18(2)16-33)25(34)22-12-21(30(3)4)10-11-23(22)35-24(17)15-31(5)14-19-6-8-20(9-7-19)26(27,28)29/h6-12,17-18,24,33H,13-16H2,1-5H3/t17-,18+,24+/m0/s1				lincs	LSM-25134;	;formula	C26H34F3N3O3
chebi:64615				triacyl-sn-glycerol		triacyl-sn-glycerol	(R)-triglyceride	[*]C(=O)OC[C@H](COC([*])=O)OC([*])=O	173.10030	C6H5O6R3		chebi:17855		formula	C6H5O6R3;	;lipid_maps_instance	LMGL03010000
chebi:126755				(2R,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		QJCPDZQSNHMPQE-SGQNLQFHSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	InChI=1S/C31H39N3O3/c1-22-18-34(23(2)21-35)31(36)27-12-9-13-28(32(3)4)30(27)37-29(22)20-33(5)19-24-14-16-26(17-15-24)25-10-7-6-8-11-25/h6-17,22-23,29,35H,18-21H2,1-5H3/t22-,23-,29+/m1/s1	C31H39N3O3	501.661				lincs	LSM-38318;	;formula	C31H39N3O3
chebi:5103				flumazenil		C15H14FN3O3	flumazenilum	OFBIFZUFASYYRE-UHFFFAOYSA-N	Lanexat	InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3	303.289	C1=NC(=C2N1C=3C(C(N(C2)C)=O)=CC(=CC3)F)C(OCC)=O	Anexate	flumazenil	ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate	flumazenilo		chebi:23990		wikipedia	Flumazenil;	;beilstein	4763661;	;lincs	LSM-4228;	;kegg	C07825	D00697;	;hmdb	HMDB15336;	;formula	C15H14FN3O3;	;cas	78755-81-4;	;drugbank	DB01205;	;pmid	23431889	23126253	26324010	26469689	24563235	11881583;	;reaxys	4763661
chebi:76468				(3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-CoA(4-)		(3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-coenzyme A(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C49H76N7O18P3S	InChI=1S/C49H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,35-38,42-44,48,57,60-61H,4,7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t37-,38-,42-,43-,44+,48-/m1/s1	WNZUYTLVQKWXFO-RQCCYJGESA-J	(R)-3-OH-C28:5(omega-3)-CoA(4-)	(R)-3-hydroxy-(13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosa-13,16,19,22,25-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	1176.15000	(3R)-hydroxy-(13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoA	(R)-3-hydroxy-(13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoA(4-)	D-3-hydroxy-(13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoA(4-)		chebi:84948	chebi:57319	chebi:65102		formula	C49H76N7O18P3S
chebi:80374				malonylglycitin		C25H24O13	OWMHCYFEIJPHFB-GOZZSVHWSA-N	InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/t18-,22-,23+,24-,25-/m1/s1	6''-O-malonylglycitin	3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside	COc1cc2c(cc1O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O)occ(-c1ccc(O)cc1)c2=O	532.45030		chebi:38083	chebi:38756	chebi:74630	chebi:38755		kegg	C16197;	;hmdb	HMDB39323;	;formula	C25H24O13;	;cas	137705-39-6;	;reaxys	4896907;	;pmid	25916398	25053043
chebi:28377		chebi:26162	chebi:8263		plastoquinone-9		(all-E)-2,3-dimethyl-5-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatricontanonaenyl)-2,5-cyclohexadiene-1-4-dione	C53H80O2	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=CC(=O)C(C)=C(C)C1=O	FKUYMLZIRPABFK-IQSNHBBHSA-N	plastoquinone 45	Plastoquinone-9	plastoquinone A	2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione	PQ-9	749.20110	2,3-dimethyl-5-(solanesyl)-1,4-benzoquinone	plastoquinone-9	InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+	Kofler's quinone		chebi:17757		kegg	C10385;	;formula	C53H80O2;	;cas	4299-57-4;	;metacyc	PLASTOQUINONE-9;	;knapsack	C00002851;	;reaxys	1899419
chebi:125742				[(1R)-7-methoxy-9-methyl-1'-(4-oxanylmethyl)-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		385.501	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CN(C4)CC5CCOCC5)CO	C22H31N3O3	InChI=1S/C22H31N3O3/c1-24-19-9-16(27-2)3-4-17(19)20-21(24)18(11-26)23-12-22(20)13-25(14-22)10-15-5-7-28-8-6-15/h3-4,9,15,18,23,26H,5-8,10-14H2,1-2H3/t18-/m0/s1	DRWNTKOQDOWYNX-SFHVURJKSA-N				lincs	LSM-37311;	;formula	C22H31N3O3
chebi:127064				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	C31H44N4O6	568.705	DVNXRQMGQHVLGC-DKGMKSHISA-N	InChI=1S/C31H44N4O6/c1-21-16-35(22(2)19-36)31(38)15-24-14-25(32-30(37)7-6-12-33(3)4)9-11-26(24)41-29(21)18-34(5)17-23-8-10-27-28(13-23)40-20-39-27/h8-11,13-14,21-22,29,36H,6-7,12,15-20H2,1-5H3,(H,32,37)/t21-,22+,29+/m0/s1				lincs	LSM-38627;	;formula	C31H44N4O6
chebi:29184		chebi:15183	chebi:10687		tRNA(Phe)		C10H17O10PR2(C5H8O6PR)n	phenylalanine tRNA	tRNA(Phe)	transfer RNA-Phe		chebi:17843		pdb	1EHZ;	;kegg	C01648;	;formula	C10H17O10PR2(C5H8O6PR)n
chebi:100987				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-[(1-methyl-4-imidazolyl)sulfonyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester		InChI=1S/C16H25N3O7S/c1-18-7-15(17-10-18)27(22,23)19-6-11(20)8-25-9-14-13(19)4-3-12(26-14)5-16(21)24-2/h7,10-14,20H,3-6,8-9H2,1-2H3/t11-,12-,13+,14-/m1/s1	403.452	CN1C=C(N=C1)S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)OC)O	HDTRYUIMSWCRLO-YIYPIFLZSA-N	C16H25N3O7S		chebi:38307		lincs	LSM-12360;	;formula	C16H25N3O7S
chebi:82417				Chlorodifluoromethane		InChI=1S/CHClF2/c2-1(3)4/h1H	VOPWNXZWBYDODV-UHFFFAOYSA-N	86.46800	CHClF2	FC(F)Cl				cas	75-45-6;	;kegg	C19361;	;formula	CHClF2
chebi:31570				Ethyl icosapentate		C22H34O2	Ethyl icosapentate				cas	73310-10-8;	;kegg	D01892;	;formula	C22H34O2
chebi:107430				N-(2-furanylmethyl)-1-(4-methoxyphenyl)-5-benzimidazolamine		InChI=1S/C19H17N3O2/c1-23-16-7-5-15(6-8-16)22-13-21-18-11-14(4-9-19(18)22)20-12-17-3-2-10-24-17/h2-11,13,20H,12H2,1H3	C19H17N3O2	COC1=CC=C(C=C1)N2C=NC3=C2C=CC(=C3)NCC4=CC=CO4	JLKSRLWXOIXKNK-UHFFFAOYSA-N	319.358				lincs	LSM-18784;	;formula	C19H17N3O2
chebi:114472				4-methyl-N,5-diphenyl-3-thiophenecarboxamide		PRNOOINXYPYYPJ-UHFFFAOYSA-N	293.385	CC1=C(SC=C1C(=O)NC2=CC=CC=C2)C3=CC=CC=C3	C18H15NOS	InChI=1S/C18H15NOS/c1-13-16(18(20)19-15-10-6-3-7-11-15)12-21-17(13)14-8-4-2-5-9-14/h2-12H,1H3,(H,19,20)				lincs	LSM-25933;	;formula	C18H15NOS
chebi:95635				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)N=N2)[C@@H](C)CO	510.586	XYWPMUCHOREPKK-IMWIBFENSA-N	C26H34N6O5	InChI=1S/C26H34N6O5/c1-18-13-32(19(2)16-33)25(34)10-7-11-31-14-21(27-29-31)17-36-24(18)15-30(3)26(35)22-12-23(37-28-22)20-8-5-4-6-9-20/h4-6,8-9,12,14,18-19,24,33H,7,10-11,13,15-17H2,1-3H3/t18-,19+,24+/m1/s1		chebi:24995		lincs	LSM-7014;	;formula	C26H34N6O5
chebi:90274				11,13-dihydro-8-deoxylactucin 15-glycoside		261.294	C15H17O4R	*OCC1=CC(=O)C2=C(C)CC[C@]3(C(C)C(=O)O[C@@]3([C@@]12[H])[H])[H]	15-glycosyl-11,13-dihydro-8-deoxylactucin		chebi:37667	chebi:51689	chebi:36130		formula	C15H17O4R
chebi:65919				fukanemarin A		CC(c1c(O)c2ccc(O)cc2oc1=O)C(\\C)=C\\C\\C=C(/C)CC(=O)C=C(C)C	396.47610	4,7-dihydroxy-3-[(3E,6E)-3,7,11-trimethyl-9-oxododeca-3,6,10-trien-2-yl]-2H-chromen-2-one	InChI=1S/C24H28O5/c1-14(2)11-19(26)12-15(3)7-6-8-16(4)17(5)22-23(27)20-10-9-18(25)13-21(20)29-24(22)28/h7-11,13,17,25,27H,6,12H2,1-5H3/b15-7+,16-8+	C24H28O5	PTNBQZMCTYXNSQ-BGPOSVGRSA-N	4,7-dihydroxy-3-(1,2,6,10-tetramethyl-8-oxoundeca-2(E),5(E),9-trienyl)coumarin		chebi:17087		chemspider	10186014;	;pmid	15043424;	;formula	C24H28O5;	;reaxys	10217742
chebi:64052				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc		C64H108N2O51	InChI=1S/C64H108N2O51/c1-13(75)65-25-35(85)48(21(9-73)101-55(25)98)111-56-26(66-14(2)76)36(86)49(22(10-74)108-56)112-61-47(97)51(114-63-54(42(92)32(82)19(7-71)106-63)117-64-53(41(91)31(81)20(8-72)107-64)116-60-45(95)39(89)29(79)17(5-69)104-60)34(84)24(110-61)12-100-58-46(96)50(33(83)23(109-58)11-99-57-43(93)37(87)27(77)15(3-67)102-57)113-62-52(40(90)30(80)18(6-70)105-62)115-59-44(94)38(88)28(78)16(4-68)103-59/h15-64,67-74,77-98H,3-12H2,1-2H3,(H,65,75)(H,66,76)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50+,51+,52+,53+,54+,55?,56+,57+,58+,59-,60-,61+,62-,63-,64-/m1/s1	alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->6)-[alpha-Man-(1->2)-alpha-Man-(1->3)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-D-GlcNAc	CRZADIKAMHTAGW-YGRQLCRJSA-N	1721.52510	alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	(GlcNAc)2 (Man)8				kegg	G00421;	;pmid	7954510	11676012;	;formula	C64H108N2O51
chebi:100108				N-[(2R,4aS,12aR)-5-methyl-2-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]ethanesulfonamide		CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@H](CC[C@@H](O3)CC(=O)N4CCN(CC4)C)N(C2=O)C	InChI=1S/C23H34N4O6S/c1-4-34(30,31)24-16-5-8-20-18(13-16)23(29)26(3)19-7-6-17(33-21(19)15-32-20)14-22(28)27-11-9-25(2)10-12-27/h5,8,13,17,19,21,24H,4,6-7,9-12,14-15H2,1-3H3/t17-,19+,21+/m1/s1	494.606	C23H34N4O6S	RRCKKFPVDDPSKT-LMNJBCLMSA-N		chebi:35358		lincs	LSM-11487;	;formula	C23H34N4O6S
chebi:31208				Amosulalol hydrochloride		Lowgan (TN)	Amosulalol hydrochloride	C18H24N2O5S.HCl				cas	93633-92-2;	;kegg	D01469;	;formula	C18H24N2O5S.HCl
chebi:34690				dichlorvos		Dimethyl 2,2-dichlorovinyl phosphate	Dimethyl-2,2-dichlorovinyl phosphate	OEBRKCOSUFCWJD-UHFFFAOYSA-N	C4H7Cl2O4P	220.97514	COP(=O)(OC)OC=C(Cl)Cl	2,2-Dichloroethenyl dimethyl phosphate	Dichlorvos	Phosphoric acid, 2,2-dichlorovinyl dimethyl ester	InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3	Phosphoric acid, 2,2-dichloroethenyl dimethyl ester	DDVP	2,2-dichloroethenyl dimethyl phosphate				wikipedia	Dichlorvos;	;beilstein	1709141;	;kegg	D03791	C14430;	;hmdb	HMDB33956;	;formula	C4H7Cl2O4P;	;cas	62-73-7;	;metacyc	CPD-10185;	;reaxys	1709141;	;pmid	24231740	24021659	24374570
chebi:127651				1-[[(3R,9R,10R)-16-[[anilino(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4	645.790	YVJGPPMIPDJUMP-CDNUTCOBSA-N	InChI=1S/C36H47N5O6/c1-25-22-41(26(2)24-42)34(43)31-21-30(38-35(44)37-28-14-7-5-8-15-28)18-19-32(31)47-27(3)13-11-12-20-46-33(25)23-40(4)36(45)39-29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,42H,11-13,20,22-24H2,1-4H3,(H,39,45)(H2,37,38,44)/t25-,26-,27-,33+/m1/s1	C36H47N5O6		chebi:24995		lincs	LSM-39208;	;formula	C36H47N5O6
chebi:102412				2-[(2S,4aR,12aR)-8-[[(2-fluoroanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		InChI=1S/C30H32FN5O5/c1-36-25-8-7-21(17-28(37)33-15-12-19-10-13-32-14-11-19)41-27(25)18-40-26-9-6-20(16-22(26)29(36)38)34-30(39)35-24-5-3-2-4-23(24)31/h2-6,9-11,13-14,16,21,25,27H,7-8,12,15,17-18H2,1H3,(H,33,37)(H2,34,35,39)/t21-,25+,27-/m0/s1	KLEFMXRWIUTPPC-BBVXACFBSA-N	561.605	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4F)CC(=O)NCCC5=CC=NC=C5	C30H32FN5O5				lincs	LSM-13763;	;formula	C30H32FN5O5
chebi:79618				17beta-Hydroxy-2alpha,17-dimethyl-5alpha-androstan-3-one		InChI=1S/C21H34O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h13-17,23H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,19+,20+,21+/m1/s1	C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]23)CC1=O	C21H34O2	2alpha,17alpha-Dimethyldihydrotestosterone	318.49350	QCWCXSMWLJFBNM-FOVYBZIDSA-N				cas	3381-88-2;	;kegg	C15099;	;formula	C21H34O2
chebi:129793				1-[(2S,3R)-1-[cyclopropyl(oxo)methyl]-2-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		InChI=1S/C25H28N2O4/c1-16(29)26-14-25(15-26)23(22(13-28)27(25)24(30)19-10-11-19)18-8-6-17(7-9-18)20-4-3-5-21(12-20)31-2/h3-9,12,19,22-23,28H,10-11,13-15H2,1-2H3/t22-,23-/m1/s1	420.502	CC(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)C3CC3)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)OC	HQHSKBWLUMIXTE-DHIUTWEWSA-N	C25H28N2O4				lincs	LSM-41344;	;formula	C25H28N2O4
chebi:129830				(6S,7S,8S)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-2-one		JEIGSWUEAJXIOX-KNKQGSTJSA-N	CCC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C	368.470	InChI=1S/C22H28N2O3/c1-4-20(26)23-12-18-22(19(14-25)24(18)21(27)13-23)17-10-8-16(9-11-17)7-5-6-15(2)3/h8-11,15,18-19,22,25H,4,6,12-14H2,1-3H3/t18-,19-,22+/m1/s1	C22H28N2O3				lincs	LSM-41381;	;formula	C22H28N2O3
chebi:46398		chebi:46397	chebi:37567		UTP(4-)		uridine 5'-triphosphate(4-)	UTP	utp	URIDINE 5'-TRIPHOSPHATE	InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1	O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	PGAVKCOVUIYSFO-XVFCMESISA-J	480.10940	C9H11N2O15P3				beilstein	5204708;	;pdbechem	UTP;	;gmelin	336589;	;formula	480.10940	C9H11N2O15P3
chebi:97892				(2R,3S,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile		COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4=CC=CC=N4)CO	InChI=1S/C26H21N3O3/c1-32-21-6-4-5-19(15-21)9-8-18-10-12-20(13-11-18)25-23(16-27)29(24(25)17-30)26(31)22-7-2-3-14-28-22/h2-7,10-15,23-25,30H,17H2,1H3/t23-,24+,25-/m0/s1	423.464	C26H21N3O3	RQNIZPLHIPGYGU-GVAUOCQISA-N				lincs	LSM-9271;	;formula	C26H21N3O3
chebi:102553				1-[(2S,3R,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2-methoxyphenyl)urea		C22H29N3O6S	COC1=CC=CC=C1NC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3	XDPGLRIFEVLTPI-LDQXTDLNSA-N	463.549	InChI=1S/C22H29N3O6S/c1-30-20-10-6-5-9-18(20)24-22(27)25-19-12-11-16(31-21(19)15-26)13-14-23-32(28,29)17-7-3-2-4-8-17/h2-10,16,19,21,23,26H,11-15H2,1H3,(H2,24,25,27)/t16-,19+,21+/m0/s1				lincs	LSM-13900;	;formula	C22H29N3O6S
chebi:102137				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		C29H30N2O7	IKYPBPDRSBKALY-NLJOTIRTSA-N	C1C[C@@H]([C@H](O[C@@H]1CC(=O)NCC2=CC=C(C=C2)OC3=CC=CC=C3)CO)NC(=O)C4=CC5=C(C=C4)OCO5	518.559	InChI=1S/C29H30N2O7/c32-17-27-24(31-29(34)20-8-13-25-26(14-20)36-18-35-25)12-11-23(38-27)15-28(33)30-16-19-6-9-22(10-7-19)37-21-4-2-1-3-5-21/h1-10,13-14,23-24,27,32H,11-12,15-18H2,(H,30,33)(H,31,34)/t23-,24-,27+/m0/s1		chebi:35618		lincs	LSM-13496;	;formula	C29H30N2O7
chebi:108586				5-hydroxy-11,11-dimethyl-4-methylene-8-bicyclo[7.2.0]undecanone		InChI=1S/C14H22O2/c1-9-4-5-11-10(8-14(11,2)3)13(16)7-6-12(9)15/h10-12,15H,1,4-8H2,2-3H3	C14H22O2	CC1(CC2C1CCC(=C)C(CCC2=O)O)C	222.324	BSFUDCIRZBAPDS-UHFFFAOYSA-N				lincs	LSM-19964;	;formula	C14H22O2
chebi:66613				negundin B		358.38510	InChI=1S/C20H22O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-8,15,20-24H,9-10H2,1-2H3/t15-,20-/m0/s1	C20H22O6	AKOLXLNVZGAYAV-YWZLYKJASA-N	(7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-7,8-dihydronaphthalen-2-ol	[H][C@]1([C@@H](CO)C(CO)=Cc2cc(OC)c(O)cc12)c1ccc(O)c(OC)c1		chebi:15734	chebi:25235		pmid	15520511;	;formula	C20H22O6;	;reaxys	18484753
chebi:97982				N-[(2R,3R)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide		483.066	CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@@H]([C@H](C)CN(CC2=CC=CC=C2Cl)[C@@H](C)CO)OC	C24H35ClN2O4S	OWPXWWCVMFAFIQ-NMMYMHLASA-N	InChI=1S/C24H35ClN2O4S/c1-18-10-12-22(13-11-18)32(29,30)26(4)16-24(31-5)19(2)14-27(20(3)17-28)15-21-8-6-7-9-23(21)25/h6-13,19-20,24,28H,14-17H2,1-5H3/t19-,20+,24+/m1/s1		chebi:35358		lincs	LSM-9361;	;formula	C24H35ClN2O4S
chebi:6629				Maculine		InChI=1S/C13H9NO4/c1-15-12-7-2-3-16-13(7)14-9-5-11-10(4-8(9)12)17-6-18-11/h2-5H,6H2,1H3	1,3-Dioxolo(4,5-g)furo(2,3-b)quinoline, 9-methoxy-	VPNYHHBCMOYPCJ-UHFFFAOYSA-N	243.215	C13H9NO4	COc1c2ccoc2nc2cc3OCOc3cc12	Maculine				cas	524-89-0;	;kegg	C10714;	;knapsack	C00002183;	;formula	C13H9NO4
chebi:1418				3-[(3-cholamidopropyl)dimethylammonio]propane-1-sulfonate		3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate	C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	614.879	CHAPS	InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1	UMCMPZBLKLEWAF-BCTGSCMUSA-N	C32H58N2O7S		chebi:62081		cas	75621-03-3;	;pdbechem	CPS;	;kegg	C11321;	;formula	C32H58N2O7S
chebi:34178				17alpha-Dihydroequilenin		RYWZPRVUQHMJFF-KSZLIROESA-N	17alpha-Dihydroequilenin	C18H20O2	InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3/t16-,17+,18-/m0/s1	C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CC[C@H]2O	268.351				cas	6639-99-2;	;kegg	C14498;	;formula	C18H20O2
chebi:24702		chebi:5804		4-hydroxyindole		NLMQHXUGJIAKTH-UHFFFAOYSA-N	Oc1cccc2[nH]ccc12	InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H	1H-indol-4-ol	4-Hydroxyindole	hydroxyindoles	C8H7NO	133.14730				cas	2380-94-1;	;formula	C8H7NO
chebi:118774				N-[(2R,3R,6R)-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-phenylbenzenesulfonamide		CN(C)CC1=CN(N=N1)CC[C@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4	499.628	DSJATXUDYPTXRQ-GPXOXTDOSA-N	C25H33N5O4S	InChI=1S/C25H33N5O4S/c1-29(2)16-21-17-30(28-26-21)15-14-22-10-13-24(25(18-31)34-22)27-35(32,33)23-11-8-20(9-12-23)19-6-4-3-5-7-19/h3-9,11-12,17,22,24-25,27,31H,10,13-16,18H2,1-2H3/t22-,24-,25+/m1/s1				lincs	LSM-30223;	;formula	C25H33N5O4S
chebi:93157				1-[[4-(3-thiophenyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione		InChI=1S/C20H12F3NO3S/c21-20(22,23)27-15-5-6-17-16(9-15)18(25)19(26)24(17)10-12-1-3-13(4-2-12)14-7-8-28-11-14/h1-9,11H,10H2	403.376	C20H12F3NO3S	RSEUVMGVNMLOCQ-UHFFFAOYSA-N	C1=CC(=CC=C1CN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O)C4=CSC=C4				lincs	LSM-3472;	;formula	C20H12F3NO3S
chebi:94524				N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide		CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC	C18H27NO3	305.413	YKPUWZUDDOIDPM-UHFFFAOYSA-N	InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)		chebi:51683		lincs	LSM-5343;	;formula	C18H27NO3
chebi:73254				1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate		1-palmitoyl-2-stearoyl-sn-glycero-3-phosphate	GPG(16:0/18:0)	GASPGIDKILJBMM-PGUFJCEWSA-N	Phosphatidylglycerol(16:0/18:0)	PG(16:0/18:0)	C37H73O8P	InChI=1S/C37H73O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H2,40,41,42)/t35-/m1/s1	PA(16:0/18:0)	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(O)=O	(2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl octadecanoate	PG(34:0)	1-Palmitoyl-2-stearoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(34:0)	(2R)-1-(palmitoyloxy)-3-(phosphonooxy)propan-2-yl stearate	GPG(34:0)	676.94450		chebi:64864		hmdb	HMDB10572;	;formula	C37H73O8P;	;lipid_maps_instance	LMGP10010908
chebi:126452				(8R,9S,10R)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		434.575	RPTGGNGSRVNLFR-SDHOMARFSA-N	C26H34N4O2	InChI=1S/C26H34N4O2/c31-18-24-25(20-11-9-19(10-12-20)21-6-5-13-27-16-21)23-17-29(14-3-4-15-30(23)24)26(32)28-22-7-1-2-8-22/h5-6,9-13,16,22-25,31H,1-4,7-8,14-15,17-18H2,(H,28,32)/t23-,24-,25-/m0/s1	C1CCC(C1)NC(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CN=CC=C5				lincs	LSM-38016;	;formula	C26H34N4O2
chebi:113321				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide		InChI=1S/C23H35N5O5S/c1-17-7-5-8-21(11-17)34(31,32)26(4)14-22-18(2)13-27(19(3)15-29)23(30)9-6-10-28-20(16-33-22)12-24-25-28/h5,7-8,11-12,18-19,22,29H,6,9-10,13-16H2,1-4H3/t18-,19-,22-/m1/s1	C23H35N5O5S	GSLUEEWCAUTOBV-WOIUINJBSA-N	493.621	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)[C@H](C)CO		chebi:24995		lincs	LSM-24732;	;formula	C23H35N5O5S
chebi:102004				N-[(2R,3S,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-2-fluorobenzamide		C15H21FN2O3	C1C[C@@H]([C@@H](O[C@@H]1CCN)CO)NC(=O)C2=CC=CC=C2F	InChI=1S/C15H21FN2O3/c16-12-4-2-1-3-11(12)15(20)18-13-6-5-10(7-8-17)21-14(13)9-19/h1-4,10,13-14,19H,5-9,17H2,(H,18,20)/t10-,13-,14-/m0/s1	DUQQDWAUZUWJHX-BPNCWPANSA-N	296.338				lincs	LSM-13365;	;formula	C15H21FN2O3
chebi:118657				2-[(2S,3S,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide		InChI=1S/C19H29N3O5S/c1-22(2)12-6-11-20-19(24)13-15-9-10-17(18(14-23)27-15)21-28(25,26)16-7-4-3-5-8-16/h3-5,7-10,15,17-18,21,23H,6,11-14H2,1-2H3,(H,20,24)/t15-,17+,18-/m1/s1	ISYSKPLJKWXOBQ-BPQIPLTHSA-N	CN(C)CCCNC(=O)C[C@H]1C=C[C@@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2	C19H29N3O5S	411.517		chebi:35358		lincs	LSM-30106;	;formula	C19H29N3O5S
chebi:113234				2-[[oxo-(5-propyl-3-isoxazolyl)methyl]amino]benzoic acid methyl ester		UJEVLSAGHRKPSP-UHFFFAOYSA-N	InChI=1S/C15H16N2O4/c1-3-6-10-9-13(17-21-10)14(18)16-12-8-5-4-7-11(12)15(19)20-2/h4-5,7-9H,3,6H2,1-2H3,(H,16,18)	CCCC1=CC(=NO1)C(=O)NC2=CC=CC=C2C(=O)OC	288.299	C15H16N2O4				lincs	LSM-24645;	;formula	C15H16N2O4
chebi:117902				LSM-29351		C15H17F2N3O2S	CLDKWXXENUAKGX-UHFFFAOYSA-N	C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=CN=CC(=C32)C(F)F	341.378	InChI=1S/C15H17F2N3O2S/c16-15(17)12-10-19-9-11-3-1-4-13(14(11)12)23(21,22)20-7-2-5-18-6-8-20/h1,3-4,9-10,15,18H,2,5-8H2				lincs	LSM-29351;	;formula	C15H17F2N3O2S
chebi:120262				2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		371.407	InChI=1S/C16H21NO7S/c1-22-11-3-6-13(7-4-11)25(20,21)17-14-8-5-12(9-16(19)23-2)24-15(14)10-18/h3-8,12,14-15,17-18H,9-10H2,1-2H3/t12-,14+,15-/m1/s1	COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)OC	QXJDCVBLBQBSAR-VHDGCEQUSA-N	C16H21NO7S		chebi:35358		lincs	LSM-31705;	;formula	C16H21NO7S
chebi:89253				DG(18:3(9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z)/0:0)		C43H70O5	DAG(40:7)	DAG(18:3w3/22:4w6)	DG(18:3/22:4)	Diacylglycerol(18:3n3/22:4n6)	1-a-Linolenoyl-2-adrenoyl-sn-glycerol	Diacylglycerol(18:3w3/22:4w6)	Diacylglycerol	Diglyceride	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	1-alpha-Linolenoyl-2-adrenoyl-sn-glycerol	Diacylglycerol(18:3/22:4)	DAG(18:3/22:4)	(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate	GDGIKICQQQMUCS-BQSGGISSSA-N	Diacylglycerol(40:7)	DG(40:7)	DAG(18:3n3/22:4n6)	InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,26,28,41,44H,3-5,7,9-10,15-16,20,24-25,27,29-40H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-/t41-/m0/s1	DG(18:3w3/22:4w6)	667.015	DG(18:3n3/22:4n6)		chebi:18035		hmdb	HMDB07321;	;pmid	20671299;	;formula	C43H70O5
chebi:51058				(S)-3-hydroxy-3-phenylpropionic acid		(3S)-3-hydroxy-3-phenylpropanoic acid	AYOLELPCNDVZKZ-QMMMGPOBSA-N	C9H10O3	InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1	O[C@@H](CC(O)=O)c1ccccc1	166.17390		chebi:19929		beilstein	3197773;	;formula	C9H10O3
chebi:119181				LSM-30630		InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(28-12-8-9-13-29(28)35(32)4)27-11-7-6-10-24(27)21-42-30(22)19-34(3)43(39,40)26-16-14-25(41-5)15-17-26/h6-17,22-23,30,37H,18-21H2,1-5H3/t22-,23+,30-/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO	GGYLTZASASDOIP-BURCIIJTSA-N	C33H39N3O6S	605.747		chebi:46867		lincs	LSM-30630;	;formula	C33H39N3O6S
chebi:63929				menadione sulfonate		WIXFIQKTHUVFDI-UHFFFAOYSA-M	2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonate	menadione sulfonate(1-)	InChI=1S/C11H10O5S/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3,(H,14,15,16)/p-1	253.25100	C11H9O5S	CC1(CC(=O)c2ccccc2C1=O)S([O-])(=O)=O		chebi:33554		formula	C11H9O5S
chebi:62320				L-lyxose		L-lyxoses		chebi:25097		
chebi:9151				Sinalbin		Sinalbin	OC[C@H]1O[C@@H](SC(Cc2ccc(O)cc2)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O	425.434	C14H18NO10S2	InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/t9-,11-,12+,13-,14+/m1/s1	WWBNBPSEKLOHJU-LPUQOGTASA-N	p-Hydroxybenzyl glucosinolate		chebi:24279		cas	20196-67-2;	;kegg	C08426;	;knapsack	C00001487;	;formula	C14H18NO10S2
chebi:119807				2-(1-methyl-2-phenyl-3-indolyl)ethanol		CN1C2=CC=CC=C2C(=C1C3=CC=CC=C3)CCO	C17H17NO	251.324	GVDVAPWUZYDSMV-UHFFFAOYSA-N	InChI=1S/C17H17NO/c1-18-16-10-6-5-9-14(16)15(11-12-19)17(18)13-7-3-2-4-8-13/h2-10,19H,11-12H2,1H3				lincs	LSM-31251;	;formula	C17H17NO
chebi:111933				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCOCC3	497.650	PYPATSURXBWVGX-IUKKYPGJSA-N	C24H39N3O6S	InChI=1S/C24H39N3O6S/c1-17-13-27(14-19-8-10-32-11-9-19)18(2)16-33-22-7-6-20(25-34(5,29)30)12-21(22)24(28)26(3)15-23(17)31-4/h6-7,12,17-19,23,25H,8-11,13-16H2,1-5H3/t17-,18-,23+/m0/s1		chebi:24995		lincs	LSM-23346;	;formula	C24H39N3O6S
chebi:72431				phosphatidylcholine 48:0		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC 48:0	PC(48:0)	C56H112NO8P	GPCho(48:0)	phosphatidylcholine(48:0)		chebi:57643		formula	C56H112NO8P
chebi:85405				N,N,N-trimethylglycyl-CoA(3-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[N+](C)(C)C	C26H42N8O17P3S	glycylbetainyl-CoA(3-)	YKDFVXJTYIVYPM-ZMHDXICWSA-K	InChI=1S/C26H45N8O17P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-9-55-17(36)10-34(3,4)5)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,37-38H,6-12H2,1-5H3,(H7-,27,28,29,30,31,35,39,40,41,42,43,44,45,46)/p-3/t15-,19-,20-,21+,25-/m1/s1	glycinebetainyl-CoA(3-)	863.64300	N,N,N-trimethylglycyl-CoA				pmid	19406895;	;formula	C26H42N8O17P3S
chebi:96379				N-[[(2S,3R)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		InChI=1S/C28H33N3O6/c1-17-13-31(18(2)15-32)28(34)22-10-21(19-6-4-5-7-19)12-29-26(22)37-25(17)14-30(3)27(33)20-8-9-23-24(11-20)36-16-35-23/h6,8-12,17-18,25,32H,4-5,7,13-16H2,1-3H3/t17-,18-,25-/m1/s1	C28H33N3O6	PGLSEMLPCXRKER-QJMRKGMQSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@H](C)CO	507.579				lincs	LSM-7758;	;formula	C28H33N3O6
chebi:82649				ent-butopamine		C[C@@H](CCc1ccc(O)cc1)NC[C@@H](O)c1ccc(O)cc1	(S,S)-ractopamine	4-[(1S)-1-hydroxy-2-{[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl]phenol	C18H23NO3	InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3/t13-,18+/m0/s1	YJQZYXCXBBCEAQ-SCLBCKFNSA-N	301.38010		chebi:82647		reaxys	8395949;	;formula	C18H23NO3;	;pmid	12597381
chebi:133191				(R)-imazapyr(1-)		C13H14N3O3	InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)/p-1/t13-/m1/s1	260.269	2-[(4R)-4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]nicotinate	CLQMBPJKHLGMQK-CYBMUJFWSA-M	[C@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)[O-])=O)(C)C(C)C	2-[(R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]nicotinate	2-[(4R)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylate		chebi:35757		formula	C13H14N3O3
chebi:88264				(7Z,10Z,13Z,16Z)-docosatetraenoyl-containing glycerolipid		a (7Z,10Z,13Z,16Z)-docosatetraenoyl-containing glycerolipid	*C(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O	315.514	C22H35OR		chebi:33308		formula	C22H35OR
chebi:32118				Sanguirubine		InChI=1S/C22H20NO5/c1-23-10-15-20(18(26-4)9-19-22(15)28-11-27-19)13-6-5-12-7-16(24-2)17(25-3)8-14(12)21(13)23/h5-10H,11H2,1-4H3/q+1	COc1cc2ccc3c4c(OC)cc5OCOc5c4c[n+](C)c3c2cc1OC	Sanguirubine	C22H20NO5	FUAPOWMHFINSMM-UHFFFAOYSA-N	378.399				kegg	C12230;	;formula	C22H20NO5
chebi:103643				1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C	C27H46N4O5	YWYDVFGOYOJBGO-AIFLQVKLSA-N	506.679	InChI=1S/C27H46N4O5/c1-18(2)28-27(34)29-22-11-12-24-23(14-22)26(33)31(20(4)17-32)15-19(3)25(16-30(6)7)35-13-9-8-10-21(5)36-24/h11-12,14,18-21,25,32H,8-10,13,15-17H2,1-7H3,(H2,28,29,34)/t19-,20-,21-,25+/m0/s1		chebi:24995		lincs	LSM-14987;	;formula	C27H46N4O5
chebi:129032				cyclohexyl-[(2R,3S)-2-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone		LLJZRPQVTFULKA-VXKWHMMOSA-N	C25H29N3O3	419.517	InChI=1S/C25H29N3O3/c29-15-21-22(18-8-3-1-4-9-18)25(28(21)24(31)20-12-7-13-26-14-20)16-27(17-25)23(30)19-10-5-2-6-11-19/h1,3-4,7-9,12-14,19,21-22,29H,2,5-6,10-11,15-17H2/t21-,22-/m0/s1	C1CCC(CC1)C(=O)N2CC3(C2)[C@H]([C@@H](N3C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5				lincs	LSM-40584;	;formula	C25H29N3O3
chebi:15574		chebi:10850	chebi:57419	chebi:174	chebi:7646	chebi:18529		nuatigenin		(20S,22S,25S)-22,25-epoxyfurost-5-ene-3beta,26-diol	(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol	430.61998	Nuatigenin	NELZMZLNTYWIPD-MLBSDYKWSA-N	C27H42O4	InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1	[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO)O1)O2	(22S,25S)-22,25-epoxyfurost-5-ene-3beta,26-diol	nuatigenin				cas	6811-35-4;	;kegg	C04715;	;knapsack	C00003581;	;formula	C27H42O4;	;lipid_maps_instance	LMST01090001
chebi:99895				LSM-11274		DXVJXLONGZUJOS-SXLOBPIMSA-N	C23H31N3O5	429.510	CN1CCCC(=O)N(C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=CC=C3C1=O)C#N)OC)C	InChI=1S/C23H31N3O5/c1-25-12-5-8-21(27)26(2)15-20-19(29-3)10-9-17(31-20)11-13-30-22-16(14-24)6-4-7-18(22)23(25)28/h4,6-7,17,19-20H,5,8-13,15H2,1-3H3/t17-,19+,20-/m0/s1		chebi:24995		lincs	LSM-11274;	;formula	C23H31N3O5
chebi:44210				(5S)-3-(3-acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-\{isobutyl[(4-methoxyphenyl)sulfonyl]amino\}propyl]-2-oxo-1,3-oxazolidine-5-carboxamide		(5S)-3-(3-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE	637.74418	C33H39N3O8S	(5S)-3-(3-acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]-2-oxo-1,3-oxazolidine-5-carboxamide		chebi:35358	chebi:29347		pdbechem	MUT;	;formula	C33H39N3O8S
chebi:91177				maltose 6'-phosphate(2-)		420.261	6-O-phosphonato-alpha-D-glucopyranosyl-(1->4)-D-glucopyranose	4-O-(6-O-phosphonato-alpha-D-glucopyranosyl)-D-glucopyranose	maltose 6'-monophosphate(2-)	ITPHOIFCAFNCLL-PICCSMPSSA-L	InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1	C12H21O14P	maltose 6'-phosphate	C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP([O-])(=O)[O-])O)O)O)O)O)O				metacyc	CPD-15982;	;formula	C12H21O14P
chebi:61767				4-O-Me-beta-D-GlcpA-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-D-Galp		C31H52O27	FDVIYUBICOPFLI-GXALUGTJSA-N	4-O-methyl-beta-D-glucuronosyl-(1->6)-beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->6)-D-galactose	(Gal)4 (GlcA4Me)1	856.72840	4-O-methyl-beta-D-glucopyranuronosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-D-galactopyranose	4-O-Me-beta-D-GlcA-(1->6)-beta-D-Gal-(1->6)-beta-D-Gal-(1->6)-beta-D-Gal-(1->6)-D-Gal	CO[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5OC(O)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)O[C@@H]1C(O)=O	InChI=1S/C31H52O27/c1-49-24-18(40)23(45)31(58-25(24)26(46)47)53-5-9-13(35)17(39)22(44)30(57-9)52-4-8-12(34)16(38)21(43)29(56-8)51-3-7-11(33)15(37)20(42)28(55-7)50-2-6-10(32)14(36)19(41)27(48)54-6/h6-25,27-45,48H,2-5H2,1H3,(H,46,47)/t6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24+,25+,27?,28-,29-,30-,31-/m1/s1				kegg	G03070;	;pmid	7763824;	;formula	C31H52O27
chebi:39723				2'-deoxy-2-fluoroadenosine		2'-deoxy-2-fluoroadenosine	269.23258	C10H12FN5O3	InChI=1S/C10H12FN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1	ZWPYUXAXLRFWQC-KVQBGUIXSA-N	Nc1nc(F)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1	5-(6-AMINO-2-FLUORO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-OL		chebi:22260		beilstein	3037776;	;pdbechem	2FD;	;formula	C10H12FN5O3
chebi:77259				trioleoyl 2-monolysocardiolipin(2-)		CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1'-[1,2-di(9Z)-octadecenoyl-sn-glycero-3-phospho]-3'-[1-(9Z)-octadecenoyl-sn-glycero-3-phospho]glycerol(2-)	(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl (2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl 2-hydroxypropane-1,3-diyl bis(phosphate)	NGKFXJNJRVPYMN-IYJDKBLTSA-L	trioleyl lysocardiolipin(2-)	1191.53420	InChI=1S/C63H118O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,58-60,64-65H,4-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/p-2/b28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1	C63H116O16P2	1'-[1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho]-3'-[1-(9Z-octadecenoyl)-sn-glycero-3-phospho]-glycerol		chebi:64743		formula	C63H116O16P2
chebi:27637		chebi:1383	chebi:19884		3,4-dihydroxymandelic acid		RGHMISIYKIHAJW-UHFFFAOYSA-N	(3,4-dihydroxyphenyl)(hydroxy)acetic acid	Dihydroxymandelic acid	InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)	184.14610	C8H8O5	3,4-Dihydroxymandelic acid	DOMA	3,4-Dihydroxymandelate	OC(C(O)=O)c1ccc(O)c(O)c1	2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid	3,4-Dihydroxyphenylglycolic acid		chebi:49302		wikipedia	3\,4-Dihydroxymandelic_acid;	;beilstein	2104039;	;kegg	C05580;	;hmdb	HMDB01866;	;formula	C8H8O5;	;cas	775-01-9;	;metacyc	CPD-11879;	;reaxys	2104039;	;pmid	1750693	12649306	5821523	5778148	3104378	8193481	5595114	1736884	12358456	17190852
chebi:83590				L-(R)-iprovalicarb		isopropyl [(2S)-3-methyl-1-{[(1R)-1-(4-methylphenyl)ethyl]amino}-1-oxobutan-2-yl]carbamate	InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14-,16+/m1/s1	320.42650	NWUWYYSKZYIQAE-ZBFHGGJFSA-N	CC(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)c1ccc(C)cc1	C18H28N2O3		chebi:83593		formula	C18H28N2O3
chebi:71410				7-methyl-3-oxooct-6-enoyl-CoA(4-)		LPMIXVANMSEERY-FUEUKBNZSA-J	7-methyl-3-oxooct-6-enoyl-CoA	CC(C)=CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	915.69300	3-oxo-7-methyloct-6-enoyl-CoA(4-)	InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1	7-methyl-3-oxooct-6-enoyl-coenzyme A(4-)	C30H44N7O18P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] diphosphate}	3-oxo-7-methyloct-6-enoyl-coenzyme A(4-)		chebi:57347		metacyc	CPD-12897;	;formula	C30H44N7O18P3S
chebi:87086				35-amino-3-methylbacteriohopane-30,31,32,33,34-pentol		591.90500	AMBHP	InChI=1S/C36H65NO5/c1-20-11-15-34(6)25(32(20,3)4)14-18-36(8)27(34)10-9-26-33(5)16-12-22(23(33)13-17-35(26,36)7)21(2)28(39)30(41)31(42)29(40)24(38)19-37/h20-31,38-42H,9-19,37H2,1-8H3/t20-,21-,22+,23-,24-,25-,26+,27+,28+,29-,30+,31-,33-,34-,35+,36+/m0/s1	(2S,3S,4R,5R,6R,7S)-1-amino-7-[(3S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl]octane-2,3,4,5,6-pentol	3-methylaminobacteriohopanepentol	C[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CN)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](C)C(C)(C)[C@@H]3CC[C@@]12C	NYINOFIIAOPILH-DFPHJZBSSA-N	C36H65NO5				cas	99541-80-7;	;pmid	22826256;	;formula	C36H65NO5
chebi:122508				1-(2-fluorophenyl)-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	554.578	C27H34F4N4O4	InChI=1S/C27H34F4N4O4/c1-17-14-35(12-11-27(29,30)31)18(2)16-39-23-13-19(32-26(37)33-22-8-6-5-7-21(22)28)9-10-20(23)25(36)34(3)15-24(17)38-4/h5-10,13,17-18,24H,11-12,14-16H2,1-4H3,(H2,32,33,37)/t17-,18-,24-/m1/s1	UWZVFFPZKKJULR-QZTZHPFYSA-N		chebi:24995		lincs	LSM-33951;	;formula	C27H34F4N4O4
chebi:132414				Cys-Asn thioether		C(C(*)=O)(N*)CSC(CC(N)=O)C(C(*)=O)N*	229.052	C8H11N3O3S				pmid	21786372;	;formula	C8H11N3O3S
chebi:82405				Benzoyl peroxide		O=C(OOC(=O)c1ccccc1)c1ccccc1	C14H10O4	OMPJBNCRMGITSC-UHFFFAOYSA-N	242.22680	InChI=1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H				cas	94-36-0;	;kegg	D03093	C19346;	;formula	C14H10O4
chebi:84698				bromochlorodifluoromethane		refrigerant gas R 12B1	chlorodifluoromonobromomethane	Flugex 12B1	fluorocarbon 1211	165.36500	FC(F)(Cl)Br	Daiflon 12B1	CBrClF2	MEXUFEQDCXZEON-UHFFFAOYSA-N	difluorochlorobromomethane	Freon 12B1	monobromomonochlorodifluoromethane	difluorobromochloromethane	bromo(chloro)difluoromethane	Halon 1211	chlorodifluobromometano	InChI=1S/CBrClF2/c2-1(3,4)5	Halon-1211				cas	353-59-3;	;wikipedia	Bromochlorodifluoromethane;	;pmid	1536156	4068954	4631365	3203080	1675103	3959825;	;formula	CBrClF2;	;reaxys	1732514
chebi:103622				4,4,4-trifluoro-N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	C30H47F3N4O6	WCMOVSVGEGOMDB-SRCYTUNASA-N	InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)36(6)17-26-20(3)16-37(21(4)18-38)28(40)24-15-23(35-27(39)12-13-30(31,32)33)10-11-25(24)43-22(5)9-7-8-14-42-26/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H,34,41)(H,35,39)/t20-,21+,22-,26+/m1/s1	616.714		chebi:24995		lincs	LSM-14966;	;formula	C30H47F3N4O6
chebi:104496				4-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C28H37N3O6	InChI=1S/C28H37N3O6/c1-7-26(32)31-15-18(2)25(36-6)16-30(4)28(34)23-14-21(10-13-24(23)37-17-19(31)3)29-27(33)20-8-11-22(35-5)12-9-20/h8-14,18-19,25H,7,15-17H2,1-6H3,(H,29,33)/t18-,19-,25-/m1/s1	511.611	QPCTXYQEJVCSQQ-MPCDZSKCSA-N	CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)OC[C@H]1C)C)OC)C		chebi:24995		lincs	LSM-15860;	;formula	C28H37N3O6
chebi:7023				Multiradiatin		C[C@H]1[C@@H]2C=CC(=O)[C@@]2(C)[C@@H](OC(=O)C=C(C)C)[C@H]2[C@H](OC(=O)C2=C)C1=O	AUJNARNSAAQNAK-WWHLYTOASA-N	Multiradiatin	C20H22O6	358.386	InChI=1S/C20H22O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10,12,15,17-18H,4H2,1-3,5H3/t10-,12-,15+,17-,18-,20-/m0/s1		chebi:37667		cas	58262-52-5;	;kegg	C09515;	;knapsack	C00003336;	;formula	C20H22O6
chebi:128074				[(1R)-7-methoxy-1'-(4-methoxyphenyl)sulfonyl-2-(pyridin-4-ylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		562.682	InChI=1S/C30H34N4O5S/c1-38-22-3-6-24(7-4-22)40(36,37)34-15-11-30(12-16-34)20-33(18-21-9-13-31-14-10-21)27(19-35)29-28(30)25-8-5-23(39-2)17-26(25)32-29/h3-10,13-14,17,27,32,35H,11-12,15-16,18-20H2,1-2H3/t27-/m0/s1	VFONSUMSWCNAHP-MHZLTWQESA-N	COC1=CC=C(C=C1)S(=O)(=O)N2CCC3(CC2)CN([C@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)CC6=CC=NC=C6	C30H34N4O5S				lincs	LSM-39630;	;formula	C30H34N4O5S
chebi:79415				(+)-Methallenestrilphenol		(+)-3-(6-Hydroxy-2-naphthyl)-2,2-dimethylpentanoic acid	InChI=1S/C17H20O3/c1-4-15(17(2,3)16(19)20)13-6-5-12-10-14(18)8-7-11(12)9-13/h5-10,15,18H,4H2,1-3H3,(H,19,20)/t15-/m1/s1	OKLBSPJQRWHBMY-OAHLLOKOSA-N	(+)-beta-Ethyl-6-hydroxy-alpha,alpha-dimethyl-2-naphthalenepropanoic acid	272.33890	C17H20O3	CC[C@H](c1ccc2cc(O)ccc2c1)C(C)(C)C(O)=O				kegg	C14888;	;formula	C17H20O3
chebi:69929				Xanthoxyletin		7-Hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-6-acrylic Acid delta-Lactone	C15H14O4	Xanthoxylin N	COc1c2C=CC(C)(C)Oc2cc2oc(=O)ccc12	JSJIIHRNDMLJGK-UHFFFAOYSA-N	InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11-9(14(10)17-3)4-5-13(16)18-11/h4-8H,1-3H3	5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one	258.26930	Xanthoxyloin				cas	84-99-1;	;pmid	21302964;	;formula	C15H14O4
chebi:34338				biphenyl-3-ol		InChI=1S/C12H10O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13H	m-phenylphenol	3-Phenylphenol	3-biphenylol	biphenyl-3-ol	C=1(C=CC=CC1)C=2C=C(C=CC2)O	3-Hydroxybiphenyl	m-hydroxybiphenyl	m-hydroxydiphenyl	170.208	[1,1'-biphenyl]-3-ol	UBXYXCRCOKCZIT-UHFFFAOYSA-N	3-hydroxydiphenyl	C12H10O				cas	580-51-8;	;beilstein	1907938;	;kegg	C14342;	;gmelin	2309245;	;formula	C12H10O
chebi:101555				2-fluoro-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		479.567	InChI=1S/C23H30FN3O5S/c1-15-12-25-16(2)14-32-20-11-17(26-33(29,30)22-8-6-5-7-19(22)24)9-10-18(20)23(28)27(3)13-21(15)31-4/h5-11,15-16,21,25-26H,12-14H2,1-4H3/t15-,16+,21+/m1/s1	C23H30FN3O5S	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C	DHNAZJFKQHWVTC-XFQAVAEZSA-N		chebi:24995		lincs	LSM-12918;	;formula	C23H30FN3O5S
chebi:77985				aclacinomycin Y zwitterion		ADCDIHNCUQOKFP-SVEJIMAYSA-N	C42H51NO15	CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@@H](C)C(=O)C=C4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC	InChI=1S/C42H51NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-14,18-20,24,27-31,35,39-40,45-46,49,51H,8,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1	aclacinomycin Y	(1R,2R,4S)-2-ethyl-2,7-dihydroxy-1-(methoxycarbonyl)-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]-alpha-L-lyxo-hexopyranosyl}-3-(dimethylazaniumyl)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracen-5-olate	809.85200				pmid	528393	17395717;	;formula	C42H51NO15
chebi:96569				N-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide		C26H34FN3O6S2	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)[C@@H](C)CO	InChI=1S/C26H34FN3O6S2/c1-19-16-30(20(2)18-31)38(34,35)26-12-11-21(8-7-13-28(3)4)14-24(26)36-25(19)17-29(5)37(32,33)23-10-6-9-22(27)15-23/h6,9-12,14-15,19-20,25,31H,13,16-18H2,1-5H3/t19-,20+,25-/m1/s1	567.696	MNWVVWQDNRNIMM-OHUGHZGNSA-N		chebi:35358		lincs	LSM-7948;	;formula	C26H34FN3O6S2
chebi:29688		chebi:46029		telithromycin		InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29+,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])N(C([H])([H])[H])C([H])([H])[H])O[C@]1([H])[C@]([H])(C(=O)[C@@]([H])(C(=O)O[C@]([H])(C([H])([H])C([H])([H])[H])[C@]2(OC(=O)N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])n3c([H])nc(c3[H])-c3c([H])nc([H])c([H])c3[H])[C@]2([H])[C@]([H])(C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1(OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	C43H65N5O10	RU66647	812.00390	LJVAJPDWBABPEJ-MMEUOAQYSA-N	HMR-3647	TELITHROMYCIN	RU-66647	HMR3647	Telithromycin	(3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-1-[4-(4-pyridin-3-yl-1H-imidazol-1-yl)butyl]tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside				cas	191114-48-4;	;pdbechem	TEL;	;kegg	C12009	D01078;	;formula	C43H65N5O10	812.00390
chebi:114785		chebi:40877		erlotinib		InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)	C22H23N3O4	[6,7-Bis-(2-methoxy-ethoxy)-quinazolin-4-yl]-(3-ethynyl-phenyl)-amine	AAKJLRGGTJKAMG-UHFFFAOYSA-N	COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC	N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine	393.43570	Erlotinib		chebi:73477		wikipedia	Erlotinib;	;beilstein	8798958;	;lincs	LSM-1097;	;kegg	D07907;	;formula	C22H23N3O4	393.43570;	;cas	183321-74-6;	;drugbank	DB00530;	;pmid	16480284	17983745	17889528	15711537	14684309	12270171;	;pdbechem	AQ4
chebi:87198				phthalimide fungicide		phthalimide fungicides		chebi:87195		
chebi:109062				N'-[[3-(4-methylphenyl)sulfonyl-2-oxazolidinyl]methyl]-N-[2-(4-sulfamoylphenyl)ethyl]oxamide		PGABMKDEMVYBCE-UHFFFAOYSA-N	510.587	C21H26N4O7S2	InChI=1S/C21H26N4O7S2/c1-15-2-6-18(7-3-15)34(30,31)25-12-13-32-19(25)14-24-21(27)20(26)23-11-10-16-4-8-17(9-5-16)33(22,28)29/h2-9,19H,10-14H2,1H3,(H,23,26)(H,24,27)(H2,22,28,29)	CC1=CC=C(C=C1)S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCC3=CC=C(C=C3)S(=O)(=O)N		chebi:35358		lincs	LSM-20460;	;formula	C21H26N4O7S2
chebi:8886				rodiasine		C38H42N2O6	rodiasine	InChI=1S/C38H42N2O6/c1-39-13-11-24-19-33(43-4)34-21-26(24)29(39)17-22-7-9-31(41)27(15-22)28-16-23(8-10-32(28)42-3)18-30-36-25(12-14-40(30)2)20-35(44-5)37(45-6)38(36)46-34/h7-10,15-16,19-21,29-30,41H,11-14,17-18H2,1-6H3/t29-,30+/m1/s1	[H][C@@]12Cc3ccc(O)c(c3)-c3cc(C[C@]4([H])N(C)CCc5cc(OC)c(OC)c(Oc6cc1c(CCN2C)cc6OC)c45)ccc3OC	622.74996	Rodiasine	HIQZXOFBXJICTD-IHLOFXLRSA-N				cas	6391-64-6;	;beilstein	1070583;	;kegg	C09624;	;knapsack	C00001912;	;formula	C38H42N2O6
chebi:85527				O-nonanoyl-L-carnitine		InChI=1S/C16H31NO4/c1-5-6-7-8-9-10-11-16(20)21-14(12-15(18)19)13-17(2,3)4/h14H,5-13H2,1-4H3/t14-/m1/s1	MPSPNFAQQQMFLK-CQSZACIVSA-N	301.42160	C16H31NO4	(R)-nonanoylcarnitine	(3R)-3-(nonanoyloxy)-4-(trimethylazaniumyl)butanoate	CCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C		chebi:70997	chebi:75659		formula	C16H31NO4
chebi:25446				myo-inositol monophosphate		myo-inositol monophosphates		chebi:25448		
chebi:89061				beta-Neoclovene		204.352	Octahydro-2,2,7a-trimethyl-4-methylene-1,3a-ethano-3aH-indene, 9CI	BUDWHMNUSAOQBI-UHFFFAOYSA-N	C15H24	C123C(C(C(C1)(C)C)CC2)(CCCC3=C)C	InChI=1S/C15H24/c1-11-6-5-8-14(4)12-7-9-15(11,14)10-13(12,2)3/h12H,1,5-10H2,2-4H3	6,8,8-trimethyl-2-methylidenetricyclo[5.2.2.0¹,⁶]undecane				knapsack	C00021986;	;cas	56684-96-9;	;hmdb	HMDB36731;	;pmid	24421258;	;formula	C15H24
chebi:64008				(8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid		10-hydroperoxy-8E,12Z-octadecadienoic acid	(E,Z)-10-hydroperoxy-8,12-octadecadienoic acid	C18H32O4	InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/b11-8-,15-12+	(8E,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid	312.44430	YONQBPOWOZLKHS-UEAALKJISA-N	CCCCC\\C=C/CC(OO)\\C=C\\CCCCCCC(O)=O	10-Hydroperoxy-8,12-octadecadienoic acid	10-Hpode		chebi:64009	chebi:26208	chebi:15904		cas	90540-32-2;	;pmid	16116283	2846544	2462909;	;formula	C18H32O4;	;lipid_maps_instance	LMFA01040006
chebi:47802				5H-dibenzo[b,f]azepine		5H-Dibenz[b,f]azepin	o,o'-iminostilbene	5H-dibenz[b,f]azepine	193.24388	dibenzazepine	iminostilbene	InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H	2,2'-iminostilbene	2,3,6,7-dibenzazepine	dibenz(b,f)azepine	C14H11N	5H-dibenzo[b,f]azepine	N1c2ccccc2C=Cc2ccccc12	5H-dibenzazepine	LCGTWRLJTMHIQZ-UHFFFAOYSA-N				wikipedia	Dibenzazepine;	;beilstein	1343358;	;formula	C14H11N;	;cas	256-96-2;	;pmid	22322005	24358274;	;reaxys	1343358
chebi:87378				(2S)-2-heptanol		116.20130	CCCCC[C@H](C)O	InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m0/s1	CETWDUZRCINIHU-ZETCQYMHSA-N	(2S)-heptan-2-ol	(S)-2-hydroxyheptane	C7H16O		chebi:24026	chebi:35681		cas	6033-23-4;	;reaxys	1719089;	;formula	C7H16O
chebi:106662				N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		YNBGRPLIUXSJPN-RLSLOFABSA-N	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)CC3=CC=CC=C3)C)OC)C	467.601	C27H37N3O4	InChI=1S/C27H37N3O4/c1-6-26(31)28-22-12-13-23-24(14-22)34-18-20(3)30(16-21-10-8-7-9-11-21)15-19(2)25(33-5)17-29(4)27(23)32/h7-14,19-20,25H,6,15-18H2,1-5H3,(H,28,31)/t19-,20-,25-/m0/s1		chebi:24995		lincs	LSM-18020;	;formula	C27H37N3O4
chebi:99801				N-[2-[(2S,5S,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-(4-morpholinyl)acetamide		InChI=1S/C20H30FN3O6S/c21-15-1-4-17(5-2-15)31(27,28)23-18-6-3-16(30-19(18)14-25)7-8-22-20(26)13-24-9-11-29-12-10-24/h1-2,4-5,16,18-19,23,25H,3,6-14H2,(H,22,26)/t16-,18-,19-/m0/s1	C20H30FN3O6S	JNXYUDJSGYXBCY-WDSOQIARSA-N	459.534	C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)CN2CCOCC2)CO)NS(=O)(=O)C3=CC=C(C=C3)F		chebi:22475		lincs	LSM-11180;	;formula	C20H30FN3O6S
chebi:122293				N-[3-(dimethylamino)propyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]acetamide		IHGRXRHOBYYXJU-KZNAEPCWSA-N	CN(C)CCCNC(=O)C[C@H]1CC[C@H]([C@H](O1)CO)NC(=O)CC2=CN=CC=C2	392.493	InChI=1S/C20H32N4O4/c1-24(2)10-4-9-22-19(26)12-16-6-7-17(18(14-25)28-16)23-20(27)11-15-5-3-8-21-13-15/h3,5,8,13,16-18,25H,4,6-7,9-12,14H2,1-2H3,(H,22,26)(H,23,27)/t16-,17-,18-/m1/s1	C20H32N4O4				lincs	LSM-33736;	;formula	C20H32N4O4
chebi:126418				1-[(1R)-2-acetyl-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone		InChI=1S/C24H33N3O4/c1-5-6-21(30)26-11-9-24(10-12-26)15-27(16(2)29)20(14-28)23-22(24)18-8-7-17(31-4)13-19(18)25(23)3/h7-8,13,20,28H,5-6,9-12,14-15H2,1-4H3/t20-/m0/s1	C24H33N3O4	427.537	CCCC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)C	LQHPTFMCEXWYJV-FQEVSTJZSA-N				lincs	LSM-37983;	;formula	C24H33N3O4
chebi:124130				1-(1,3-benzodioxol-5-yl)-3-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		KBZQIAXZFNHUTI-GTNJKRJXSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CN(C)CC5CCCCC5)[C@H](C)CO	C31H42N4O6	InChI=1S/C31H42N4O6/c1-20-15-35(21(2)18-36)30(37)24-10-7-11-25(33-31(38)32-23-12-13-26-27(14-23)40-19-39-26)29(24)41-28(20)17-34(3)16-22-8-5-4-6-9-22/h7,10-14,20-22,28,36H,4-6,8-9,15-19H2,1-3H3,(H2,32,33,38)/t20-,21+,28-/m0/s1	566.690				lincs	LSM-35572;	;formula	C31H42N4O6
chebi:132124				1,4-benzoquinones		p-benzoquinones	para-benzoquinones		chebi:22729	chebi:25830		
chebi:131354				2-ethyl-3-hydroxybutyric acid		CC(C(CC)C(O)=O)O	132.158	2-ethyl-3-hydroxybutanoic acid	InChI=1S/C6H12O3/c1-3-5(4(2)7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)	TYBSGNFITSHAJH-UHFFFAOYSA-N	C6H12O3		chebi:35681	chebi:35969		reaxys	1751454;	;formula	C6H12O3
chebi:67297				7-deacetyl-7-benzoylgedunin		C33H36O7	FJGQKVDLYYRRKR-VHSMAHMUSA-N	CC1(C)[C@@H]2C[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c3ccoc3)[C@@]2(C)C=CC1=O	InChI=1S/C33H36O7/c1-29(2)22-17-24(38-27(35)19-9-7-6-8-10-19)32(5)21(30(22,3)14-12-23(29)34)11-15-31(4)25(20-13-16-37-18-20)39-28(36)26-33(31,32)40-26/h6-10,12-14,16,18,21-22,24-26H,11,15,17H2,1-5H3/t21-,22+,24-,25+,26-,30-,31+,32+,33-/m1/s1	544.63470	(4aR,6R,6aS,6bR,7aS,10R,10aS,12aR,12bR)-10-(furan-3-yl)-4,4,6a,10a,12b-pentamethyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tetradecahydronaphtho[2,1-f]oxireno[d]isochromen-6-yl benzoate		chebi:32955	chebi:36054	chebi:36130	chebi:18946	chebi:51689		pmid	21381696;	;formula	C33H36O7;	;reaxys	6552768
chebi:86153				barium chloride dihydrate		barium chloride--water (1/2)	BaCl2.2H2O	BaCl2H4O2	244.26400	InChI=1S/Ba.2ClH.2H2O/h;2*1H;2*1H2/q+2;;;;/p-2	O.O.[Cl-].[Cl-].[Ba++]	Barium dichloride dihydrate	PWHCIQQGOQTFAE-UHFFFAOYSA-L				cas	10326-27-9;	;reaxys	11343729	19243890	16472914;	;formula	BaCl2H4O2
chebi:98544				(2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-6-oxo-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		NLGBQKPPTNRTKJ-VHCQPULKSA-N	C28H30N4O4	486.563	InChI=1S/C28H30N4O4/c33-15-23-22-14-31-24(12-11-21(28(31)35)18-7-3-1-4-8-18)25(22)32(13-20-16-36-17-29-20)26(23)27(34)30-19-9-5-2-6-10-19/h2,5-7,9-12,16-17,22-23,25-26,33H,1,3-4,8,13-15H2,(H,30,34)/t22-,23-,25+,26-/m1/s1	C1CCC(=CC1)C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4CC5=COC=N5)C(=O)NC6=CC=CC=C6)CO		chebi:22475		lincs	LSM-9923;	;formula	C28H30N4O4
chebi:107881				4-(1,3-benzothiazol-2-ylthio)butanoic acid [2-[(3-cyano-2-thiophenyl)amino]-2-oxoethyl] ester		C1=CC=C2C(=C1)N=C(S2)SCCCC(=O)OCC(=O)NC3=C(C=CS3)C#N	417.529	C18H15N3O3S3	InChI=1S/C18H15N3O3S3/c19-10-12-7-9-25-17(12)21-15(22)11-24-16(23)6-3-8-26-18-20-13-4-1-2-5-14(13)27-18/h1-2,4-5,7,9H,3,6,8,11H2,(H,21,22)	CPHFURNGUZCKJW-UHFFFAOYSA-N				lincs	LSM-19258;	;formula	C18H15N3O3S3
chebi:104688				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		605.788	OKIGVZMNGZVCJM-QAAVFVPKSA-N	C31H47N3O7S	InChI=1S/C31H47N3O7S/c1-22-19-34(23(2)21-35)31(36)28-18-25(32(4)5)11-16-29(28)41-24(3)10-8-9-17-40-30(22)20-33(6)42(37,38)27-14-12-26(39-7)13-15-27/h11-16,18,22-24,30,35H,8-10,17,19-21H2,1-7H3/t22-,23+,24+,30+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-16051;	;formula	C31H47N3O7S
chebi:104524				N-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		InChI=1S/C25H37N3O5/c1-16-13-28(18(3)29)17(2)15-33-22-11-10-20(26-24(30)19-8-6-7-9-19)12-21(22)25(31)27(4)14-23(16)32-5/h10-12,16-17,19,23H,6-9,13-15H2,1-5H3,(H,26,30)/t16-,17+,23-/m1/s1	459.579	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C	YOWCQSGRJVNXNF-SAHWJRBASA-N	C25H37N3O5		chebi:24995		lincs	LSM-15888;	;formula	C25H37N3O5
chebi:20658				5alpha-stigmastane		[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@@H](CC)C(C)C	GKBHKNPLNHLYHT-OWDZWQNUSA-N	InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23-,24+,25-,26+,27+,28+,29-/m1/s1	400.72318	C29H52	5alpha-stigmastane		chebi:26773		beilstein	3204922;	;formula	C29H52
chebi:62178				\{3)-alpha-D-Rhap-(1->3)-[beta-D-Fucf-(1->4)]-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->\}n		{3)-alpha-D-rhamnopyranosyl-(1->3)-[beta-D-fucofuranosyl-(1->4)]-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->}n	{3)-alpha-D-Rha-(1->3)-[beta-D-Fuc-(1->4)]-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->}n	730.70600	{3)-alpha-D-rhamnosyl-(1->3)-[beta-D-fucosyl-(1->4)]-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->}n	C30H50O20				pmid	10559159;	;formula	C30H50O20
chebi:92901				acetic acid [2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester		CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C	QRJOQYLXZPQQMX-FWROMSNXSA-N	InChI=1S/C23H34O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h14-18,21,25H,4-12H2,1-3H3/t14-,15+,16-,17-,18+,21+,22-,23-/m0/s1	C23H34O5	390.514				lincs	LSM-3146;	;formula	C23H34O5
chebi:46280				beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc		CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O	beta-D-4-deoxy-Delta(4)-GlcA-(1->3)-beta-D-GalNAc	(4S,5R,6R)-6-((2R,3R,4R,5R,6R)-3-ACETAMIDO-2,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-4-YLOXY)-4,5-DIHYDROXY-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID	InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1	379.31660	2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose	DLGJWSVWTWEWBJ-MUODBDBBSA-N	C14H21NO11		chebi:25384		pdbechem	UCD;	;pmid	19416976;	;formula	C14H21NO11
chebi:38039				Cy5-bifunctional dye		C45H52N4O14S2	MGIODCZGPVDROX-UHFFFAOYSA-N	[H]C(C=C([H])C1=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(cc2C1(C)C)S(O)(=O)=O	937.04494	InChI=1S/C45H52N4O14S2/c1-44(2)32-28-30(64(56,57)58)18-20-34(32)46(26-12-6-10-16-42(54)62-48-38(50)22-23-39(48)51)36(44)14-8-5-9-15-37-45(3,4)33-29-31(65(59,60)61)19-21-35(33)47(37)27-13-7-11-17-43(55)63-49-40(52)24-25-41(49)53/h5,8-9,14-15,18-21,28-29H,6-7,10-13,16-17,22-27H2,1-4H3,(H-,56,57,58,59,60,61)	1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-2-[5-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfo-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-3H-indolium-5-sulfonate		chebi:37989		reaxys	20701903;	;formula	C45H52N4O14S2
chebi:130895				(5R,8S)-5-phenyl-8-(phenylmethyl)-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		SAGFGIZIGKWJGX-FPOVZHCZSA-N	C1CC2=CN=NN2COC[C@H](NC(=O)[C@@H]1CC3=CC=CC=C3)C4=CC=CC=C4	C22H24N4O2	376.452	InChI=1S/C22H24N4O2/c27-22-19(13-17-7-3-1-4-8-17)11-12-20-14-23-25-26(20)16-28-15-21(24-22)18-9-5-2-6-10-18/h1-10,14,19,21H,11-13,15-16H2,(H,24,27)/t19-,21-/m0/s1				lincs	LSM-42444;	;formula	C22H24N4O2
chebi:24085				formimidoyltetrahydrofolic acid		C20H24N8O6		chebi:26907		formula	C20H24N8O6
chebi:96301				1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea		526.553	InChI=1S/C24H33F3N6O4/c1-16-11-33(17(2)14-34)22(35)8-5-9-32-12-20(29-30-32)15-37-21(16)13-31(3)23(36)28-19-7-4-6-18(10-19)24(25,26)27/h4,6-7,10,12,16-17,21,34H,5,8-9,11,13-15H2,1-3H3,(H,28,36)/t16-,17-,21-/m1/s1	QOPMKJNNAFOQDN-CBGDNZLLSA-N	C24H33F3N6O4	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-7680;	;formula	C24H33F3N6O4
chebi:77052				cetylpyridinium bromide		InChI=1S/C21H38N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1	384.43700	N-cetylpyridinium bromide	DVBJBNKEBPCGSY-UHFFFAOYSA-M	[Br-].CCCCCCCCCCCCCCCC[n+]1ccccc1	1-cetylpyridinium bromide	hexadecylpyridinium bromide	1-hexadecylpyridinium bromide	C21H38BrN	N-hexadecylpyridinium bromide				cas	140-72-7;	;pmid	15731386	23676386	21237561	21174962	21482290;	;formula	C21H38BrN;	;reaxys	3778948
chebi:124151				N-[(2S,3R)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	InChI=1S/C31H40N4O7/c1-19-15-35(20(2)17-36)30(38)24-13-22(32-29(37)21-7-5-4-6-8-21)9-11-25(24)42-28(19)16-34(3)31(39)33-23-10-12-26-27(14-23)41-18-40-26/h9-14,19-21,28,36H,4-8,15-18H2,1-3H3,(H,32,37)(H,33,39)/t19-,20+,28-/m1/s1	C31H40N4O7	FECXZDROTYFREX-NKQBKRSGSA-N	580.673				lincs	LSM-35593;	;formula	C31H40N4O7
chebi:79095				N(5)-hydroxy-L-ornithine		InChI=1S/C5H12N2O3/c6-4(5(8)9)2-1-3-7-10/h4,7,10H,1-3,6H2,(H,8,9)/t4-/m0/s1	OZMJDTPATROLQC-BYPYZUCNSA-N	N(5)-hydroxyornithine	C5H12N2O3	N[C@@H](CCCNO)C(O)=O	delta-N-Hydroxyornithine	omega-N-Hydroxyornithine	148.16040	N(5)-hydroxy-L-ornithine		chebi:83925		cas	35187-58-7;	;pdbechem	ONH;	;reaxys	2243109;	;formula	C5H12N2O3;	;metacyc	CPD-11571
chebi:111084				4,4,4-trifluoro-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		CWMFJYTZROJEEY-IDCDSMMUSA-N	622.720	InChI=1S/C32H45F3N4O5/c1-22-18-39(23(2)21-40)31(42)27-17-26(37-30(41)10-13-32(33,34)35)8-9-28(27)44-24(3)7-5-6-16-43-29(22)20-38(4)19-25-11-14-36-15-12-25/h8-9,11-12,14-15,17,22-24,29,40H,5-7,10,13,16,18-21H2,1-4H3,(H,37,41)/t22-,23-,24+,29-/m1/s1	C32H45F3N4O5	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3		chebi:24995		lincs	LSM-22527;	;formula	C32H45F3N4O5
chebi:45927				triethyl phosphate		TEP	Triethylphosphate	DQWPFSLDHJDLRL-UHFFFAOYSA-N	o-Phosphoric acid triethyl ester	TRIETHYL PHOSPHATE	C6H15O4P	InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3	triethyl phosphate	Tris(ethyl) phosphate	CCOP(=O)(OCC)OCC	Ethyl phosphate	Triethoxyphosphine oxide	182.15466				wikipedia	Triethyl_phosphate;	;beilstein	1705772;	;pdbechem	TEN;	;formula	C6H15O4P;	;drugbank	DB03347;	;cas	78-40-0;	;agr	IND500700835;	;reaxys	1705772;	;metacyc	CPD-3703
chebi:90550				monohexosyldiglyceride		89.070	monohexosyldiacylglycerol	C3H5O3R3	O(CC(CO*)O*)*		chebi:33308	chebi:90551		formula	C3H5O3R3
chebi:33992				(-)-catechin		PFTAWBLQPZVEMU-HIFRSBDPSA-N	InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1	C15H14O6	catechin L-form	O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1	(-)-Catechin	(2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol	(2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1H-benzopyran-3,5,7-triol	290.26810				cas	18829-70-4;	;kegg	C14079;	;knapsack	C00008808;	;formula	C15H14O6
chebi:112447				4,5-dimethyl-N-[[4-(2-methylpropoxy)phenyl]methylideneamino]-3-thiophenecarboxamide		InChI=1S/C18H22N2O2S/c1-12(2)10-22-16-7-5-15(6-8-16)9-19-20-18(21)17-11-23-14(4)13(17)3/h5-9,11-12H,10H2,1-4H3,(H,20,21)	BLBYAGQBGLGYMY-UHFFFAOYSA-N	CC1=C(SC=C1C(=O)NN=CC2=CC=C(C=C2)OCC(C)C)C	C18H22N2O2S	330.446				lincs	LSM-23859;	;formula	C18H22N2O2S
chebi:95812				1-[[(2R,3S)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		442.552	MNKHAAOLWRLKCW-FVJLSDCUSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CC3)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	InChI=1S/C24H34N4O4/c1-15(2)26-24(31)27(5)13-21-16(3)12-28(17(4)14-29)23(30)20-10-19(9-8-18-6-7-18)11-25-22(20)32-21/h10-11,15-18,21,29H,6-7,12-14H2,1-5H3,(H,26,31)/t16-,17+,21-/m0/s1	C24H34N4O4		chebi:35618		lincs	LSM-7191;	;formula	C24H34N4O4
chebi:34458				5-Nitro-2-furfuryl methyl ether		5-Nitro-2-furfuryl methyl ether	157.124	JXUMCVDPMJWGSI-UHFFFAOYSA-N	C6H7NO4	NF 45	COCc1ccc(o1)[N+]([O-])=O	InChI=1S/C6H7NO4/c1-10-4-5-2-3-6(11-5)7(8)9/h2-3H,4H2,1H3				cas	586-84-5;	;kegg	C14293;	;formula	C6H7NO4
chebi:53783				alosetron hydrochloride		alosetron	C17H18N4O.HCl	Alosetron HCl	[H+].[Cl-].Cc1[nH]cnc1CN1CCc2c(C1=O)c1ccccc1n2C	C17H19ClN4O	5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one hydrochloride	330.81200	InChI=1S/C17H18N4O.ClH/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2;/h3-6,10H,7-9H2,1-2H3,(H,18,19);1H	FNYQZOVOVDSGJH-UHFFFAOYSA-N	2,3,4,5-Tetrahydro-5-methyl-2-((5-methylimidazol-4-yl)methyl)-1H-pyrido(4,3-b)indol-1-one monohydrochloride				cas	122852-69-1;	;beilstein	8455746;	;kegg	D02829;	;formula	C17H18N4O.HCl	C17H19ClN4O;	;drugbank	DB00969
chebi:102844				1-[(5S,6S,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		InChI=1S/C27H39N5O5/c1-16-12-32(13-20-7-8-20)17(2)15-36-23-11-21(28-27(34)29-25-18(3)30-37-19(25)4)9-10-22(23)26(33)31(5)14-24(16)35-6/h9-11,16-17,20,24H,7-8,12-15H2,1-6H3,(H2,28,29,34)/t16-,17-,24+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)CC4CC4	C27H39N5O5	BVCIWUWSCCLIPT-WOGXIUBCSA-N	513.630		chebi:24995		lincs	LSM-14190;	;formula	C27H39N5O5
chebi:111587				1-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		454.563	C25H34N4O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)C)[C@H](C)CO	VPMPLFBICILMPX-PNCHPQGNSA-N	InChI=1S/C25H34N4O4/c1-17-14-29(18(2)16-30)24(31)13-19-12-21(10-11-22(19)33-23(17)15-28(3)4)27-25(32)26-20-8-6-5-7-9-20/h5-12,17-18,23,30H,13-16H2,1-4H3,(H2,26,27,32)/t17-,18-,23+/m1/s1				lincs	LSM-23001;	;formula	C25H34N4O4
chebi:63019				potassium sodium L-tartrate		Tartaric acid, monopotassium monosodium salt	2,3-Dihydroxybutanedioic acid, monopotassium monosodium salt	Rochelle salt	ROCHELLE SALTS	210.15900	C4H4KNaO6	[Na+].[K+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O	sodium potassium tartrate	LJCNRYVRMXRIQR-OLXYHTOASA-L	Monopotassium monosodium tartrate	Seignette salt	potassium sodium (2R,3R)-2,3-dihydroxybutanedioate	Sodium potassium L-tartrate	Sodium potassium salt of L-(+)-tartaric acid	InChI=1S/C4H6O6.K.Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2/t1-,2-;;/m1../s1				cas	304-59-6;	;wikipedia	Potassium_sodium_tartrate;	;reaxys	5789357;	;formula	C4H4KNaO6
chebi:82449				Dihydroaceanthrylene		1,2-Dihydroaceanthrylene	204.26650	C1Cc2c3c1cccc3cc1ccccc21	C16H12	XTAHYROJKCXMOF-UHFFFAOYSA-N	InChI=1S/C16H12/c1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-15(14)16(11)13/h1-7,10H,8-9H2				cas	641-48-5;	;kegg	C19401;	;formula	C16H12
chebi:72375				phosphatidylserine 46:0(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	931.3380	PS(46:0)	phosphatidylserine(46:0)	PS 46:0	C52H101NO10P		chebi:57262		formula	C52H101NO10P
chebi:110911				1-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C30H50N4O5	546.743	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CC3	NMRMJZSCUHLPQY-KYALDGGBSA-N	InChI=1S/C30H50N4O5/c1-20(2)31-30(37)32-25-12-13-27-26(15-25)29(36)34(22(4)19-35)16-21(3)28(18-33(6)17-24-10-11-24)38-14-8-7-9-23(5)39-27/h12-13,15,20-24,28,35H,7-11,14,16-19H2,1-6H3,(H2,31,32,37)/t21-,22+,23-,28-/m0/s1		chebi:24995		lincs	LSM-22355;	;formula	C30H50N4O5
chebi:27974		chebi:42467	chebi:4869	chebi:23969		estriol		1,3,5(10)-Estratriene-3,16-alpha,17beta-triol	[H][C@]12CC[C@]3(C)[C@@H](O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21	ESTRIOL	16alpha-hydroxyestradiol	estriol	C18H24O3	trihydroxyestrin	288.38140	InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1	estra-1,3,5(10)-triene-3,16alpha,17beta-triol	PROQIPRRNZUXQM-ZXXIGWHRSA-N	Estriol	oestriol	Estriel	(16alpha,17beta)-estra-1,3,5(10)-triene-3,16,17-triol	3,16alpha,17beta-trihydroxy-Delta(1,3,5)-estratriene	Oestriol				wikipedia	Estriol;	;lincs	LSM-2368;	;kegg	C05141	D00185;	;formula	C18H24O3;	;lipid_maps_instance	LMST02010003;	;beilstein	2508172;	;metacyc	ESTRIOL;	;pmid	9373313	11133265	23777262;	;cas	50-27-1;	;pdbechem	ESL;	;hmdb	HMDB00153;	;drugbank	DB04573;	;reaxys	2508172
chebi:71238				pyranoxanthones				chebi:3992		formula	
chebi:126010				(2S)-2-[(4S,5R)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C27H34N2O4S/c1-20-16-29(21(2)19-30)34(31,32)27-14-13-23(12-11-22-9-10-22)15-25(27)33-26(20)18-28(3)17-24-7-5-4-6-8-24/h4-8,13-15,20-22,26,30H,9-10,16-19H2,1-3H3/t20-,21-,26-/m0/s1	482.637	IKKPAINHCJPYFK-WOVHNISZSA-N	C27H34N2O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CC3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO				lincs	LSM-37577;	;formula	C27H34N2O4S
chebi:87223				1-icosanoyl-2-[(5Z,8Z,11Z,14Z)-icosatetraenoyl]-sn-glycerol		1-Arachidonyl-2-arachidonoyl-sn-glycerol	DAG(20:0/20:4n6)	Diacylglycerol(20:0/20:4w6)	(2S)-1-hydroxy-3-(icosanoyloxy)propan-2-yl (5Z,8Z, 11Z,14Z)-icosa-5,8,11,14-tetraenoate	Diacylglycerol(20:0/20:4n6)	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	OUGXERRDRINUQU-AICYSBPGSA-N	DG(20:0/20:4(5Z,8Z,11Z,14Z)/0:0)	C43H76O5	InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,41,44H,3-11,13,15-17,19,21-23,25,27-29,31,33-40H2,1-2H3/b14-12-,20-18-,26-24-,32-30-/t41-/m0/s1	673.06050	DAG(20:0/20:4w6)		chebi:17815	chebi:87222		hmdb	HMDB07373;	;formula	C43H76O5;	;lipid_maps_instance	LMGL02010165
chebi:40697				(1S)-2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine		InChI=1S/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/t11-,12-,13-/m0/s1	(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE	NC[C@@H]1CC[C@H](C#C)N1C(=O)[C@@H](N)C1CCCC1	C14H23N3O	XYVMJMYCUZCIPB-AVGNSLFASA-N	(1S)-2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine	249.35204		chebi:73477		drugbank	DB07356;	;pdbechem	AIA;	;formula	C14H23N3O
chebi:86553				3-hydroxymandelic acid		m-hydroxymandelic acid	2-hydroxy-2-(3-hydroxyphenyl)ethanoic acid	168.14670	2-hydroxy-2-(3-hydroxyphenyl)acetic acid	hydroxy(3-hydroxyphenyl)acetic acid	InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)	OLSDAJRAVOVKLG-UHFFFAOYSA-N	OC(C(O)=O)c1cccc(O)c1	C8H8O4		chebi:49302		cas	17119-15-2;	;hmdb	HMDB00750;	;pmid	3091293	6788786;	;formula	C8H8O4;	;reaxys	2365378
chebi:113419				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(3-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C24H37N5O4/c1-18-12-29(19(2)16-30)24(31)9-6-10-28-14-21(25-26-28)17-33-23(18)15-27(3)13-20-7-5-8-22(11-20)32-4/h5,7-8,11,14,18-19,23,30H,6,9-10,12-13,15-17H2,1-4H3/t18-,19-,23+/m1/s1	459.583	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=CC=C3)OC)N=N2)[C@H](C)CO	C24H37N5O4	RQWMQWHENJCHFR-PWHSHALESA-N		chebi:24995		lincs	LSM-24829;	;formula	C24H37N5O4
chebi:67574				(+)-(2S,3S,4R,7alpha)-10-de-O-carbamoyl-12-O-carbamoyl-Nbeta-acetylstreptothricin F		544.55870	MYRPVAWPYJQSCI-NCZVIPPYSA-N	2-{[(3S)-3-Acetamido-6-aminohexanoyl]amino}-6-O-carbamoyl-2-deoxy-N-[(2E,3aS,7R,7aS)-7-hydroxy-4-oxo-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-yl]-alpha-D-gulopyranosylamine	InChI=1S/C21H36N8O9/c1-8(30)25-9(3-2-4-22)5-12(32)26-15-17(34)16(33)11(7-37-20(23)36)38-19(15)29-21-27-13-10(31)6-24-18(35)14(13)28-21/h9-11,13-17,19,31,33-34H,2-7,22H2,1H3,(H2,23,36)(H,24,35)(H,25,30)(H,26,32)(H2,27,28,29)/t9-,10+,11+,13+,14-,15+,16-,17-,19-/m0/s1	[H][C@]12N\\C(N[C@]1([H])C(=O)NC[C@H]2O)=N/[C@H]1O[C@H](COC(N)=O)[C@H](O)[C@@H](O)[C@H]1NC(=O)C[C@H](CCCN)NC(C)=O	C21H36N8O9				pmid	21510638;	;formula	C21H36N8O9
chebi:97597				N-[(1R,3S,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide		388.458	InChI=1S/C21H28N2O5/c1-23(2)20(26)10-14-9-16-15-8-13(22-19(25)7-12-3-4-12)5-6-17(15)28-21(16)18(11-24)27-14/h5-6,8,12,14,16,18,21,24H,3-4,7,9-11H2,1-2H3,(H,22,25)/t14-,16-,18+,21+/m0/s1	PPHZKQYZEIZDOF-XYPVVTQSSA-N	CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4	C21H28N2O5				lincs	LSM-8976;	;formula	C21H28N2O5
chebi:64396				1-oleyl-sn-glycero-3-phosphocholine		lysoPC(O-18:1)	1-O-(9Z)-octadecenyl-sn-glycero-3-phosphocholine	(2R)-2-hydroxy-3-[(9Z)-octadec-9-en-1-yloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate	C26H54NO6P	507.68380	PC(O-18:1(9Z)/0:0)	(2R)-2-hydroxy-3-[(9Z)-octadec-9-en-1-yloxy]propyl 2-(trimethylammonio)ethyl phosphate	InChI=1S/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h12-13,26,28H,5-11,14-25H2,1-4H3/b13-12-/t26-/m1/s1	1-(9Z-octadecenyl)-sn-glycero-3-phosphocholine	CCCCCCCC\\C=C/CCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C	1-[(9Z)-octadec-9-en-1-yl]-sn-glycero-3-phosphocholine	XWYSLMAMRKYUFH-HTOVTZSWSA-N		chebi:30909	chebi:64591		reaxys	6577609;	;formula	C26H54NO6P;	;lipid_maps_instance	LMGP01060039
chebi:23741				dihydrodipicolinic acid		dihydrodipicolinic acids		chebi:35692		formula	
chebi:37523				(1Z,3E,5Z,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene		InChI=1S/C14H14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H/b2-1-,3-1-,4-2+,5-3+,6-4+,7-5+,8-6-,9-7-,10-8+,11-9+,12-10+,13-11+,14-12-,14-13-	(1Z,3E,5Z,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene	C14H14	RYQWRHUSMUEYST-ILUIUFOYSA-N	182.26096	[H]c1cc([H])c([H])c([H])cc([H])c([H])cc([H])c([H])c([H])cc1[H]		chebi:33849		beilstein	2498287	1852856;	;formula	C14H14
chebi:124116				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclohexanecarboxamide		C31H43N3O5	537.691	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO	RDEWLIZJYRBFOA-XJGOYTCSSA-N	InChI=1S/C31H43N3O5/c1-21-17-34(22(2)20-35)31(37)26-11-8-12-27(32-30(36)24-9-6-5-7-10-24)29(26)39-28(21)19-33(3)18-23-13-15-25(38-4)16-14-23/h8,11-16,21-22,24,28,35H,5-7,9-10,17-20H2,1-4H3,(H,32,36)/t21-,22-,28+/m1/s1				lincs	LSM-35558;	;formula	C31H43N3O5
chebi:99992				2-[(3S,6aR,8S,10aR)-1-(3-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(1-piperidinyl)ethanone		WUWHFUUUQPRUMO-MMKMLUHNSA-N	487.011	InChI=1S/C22H31ClN2O6S/c23-16-5-4-6-19(11-16)32(28,29)25-13-17(26)14-30-15-21-20(25)8-7-18(31-21)12-22(27)24-9-2-1-3-10-24/h4-6,11,17-18,20-21,26H,1-3,7-10,12-15H2/t17-,18-,20+,21-/m0/s1	C1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3S(=O)(=O)C4=CC(=CC=C4)Cl)O	C22H31ClN2O6S		chebi:35358		lincs	LSM-11371;	;formula	C22H31ClN2O6S
chebi:93701				(2S)-1-[[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indol-2-yl]-oxomethyl]-2-pyrrolidinecarboxamide		InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1	620.503	C28H27Cl2N3O7S	CEBYCSRFKCEUSW-NAYZPBBASA-N	COC1=C(C=C(C=C1)S(=O)(=O)N2[C@H]([C@](C3=C2C=CC(=C3)Cl)(C4=CC=CC=C4Cl)O)C(=O)N5CCC[C@H]5C(=O)N)OC				lincs	LSM-4185;	;formula	C28H27Cl2N3O7S
chebi:129430				(2S,3S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C27H35FN4O3/c1-19-15-32(20(2)18-33)27(34)24-13-21(9-7-11-30(3)4)14-29-26(24)35-25(19)17-31(5)16-22-8-6-10-23(28)12-22/h6,8,10,12-14,19-20,25,33H,11,15-18H2,1-5H3/t19-,20-,25+/m0/s1	482.591	C27H35FN4O3	UOHQMYXKCBJNRU-ZYLNGJIFSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC(=CC=C3)F)[C@@H](C)CO				lincs	LSM-40981;	;formula	C27H35FN4O3
chebi:60072				erythrityl tetranitrate		erythrol tetranitrate	meso-erythritol tetranitrate	[O-][N+](=O)OC[C@@H](O[N+]([O-])=O)[C@H](CO[N+]([O-])=O)O[N+]([O-])=O	InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2/t3-,4+	SNFOERUNNSHUGP-ZXZARUISSA-N	(2R*,3S*)-3,4-bis(nitrooxy)butane-1,2-diyl dinitrate	C4H6N4O12	tetranitrate d'eritrityle	tetranitrin	erythritol tetranitrate	tetranitrol	1,2,3,4-butanetetralyl tetranitrate	tetranitrato de eritritilo	(2R*,3S)-rel-1,2,3,4-butanetetroltetranitrate	eritrityli tetranitras	ETN	302.11000	eritrityl tetranitrate				wikipedia	Erythritol_tetranitrate;	;beilstein	1730082;	;kegg	D04051;	;formula	C4H6N4O12;	;cas	7297-25-8;	;drugbank	DB01613
chebi:131137				4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C34H53N5O5/c1-25-21-39(26(2)24-40)34(42)30-20-29(36-33(41)11-9-18-37(4)5)12-13-31(30)44-27(3)10-7-8-19-43-32(25)23-38(6)22-28-14-16-35-17-15-28/h12-17,20,25-27,32,40H,7-11,18-19,21-24H2,1-6H3,(H,36,41)/t25-,26+,27+,32+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	C34H53N5O5	611.816	ZCLFEQBFHRMJFK-MYECLKKLSA-N		chebi:24995		lincs	LSM-42685;	;formula	C34H53N5O5
chebi:44559				(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-(\{N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl\}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide		771.94680	(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide	C40H45N5O7S2	(4R)-N-[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]-3-[(2S,3S)-2-HYDROXY-3-({N-[(ISOQUINOLIN-5-YLOXY)ACETYL]-S-METHYL-L-CYSTEINYL}AMINO)-4-PHENYLBUTANOYL]-5,5-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXAMIDE		chebi:48881		pdbechem	O33;	;formula	C40H45N5O7S2
chebi:102252				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		CC(C)NC(=O)N[C@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NC2CC3=CC=CC=C3C2	C21H29N3O4	PBTCYEHOLZFKGG-GBESFXJTSA-N	387.473	InChI=1S/C21H29N3O4/c1-13(2)22-21(27)24-18-8-7-17(28-19(18)12-25)11-20(26)23-16-9-14-5-3-4-6-15(14)10-16/h3-8,13,16-19,25H,9-12H2,1-2H3,(H,23,26)(H2,22,24,27)/t17-,18-,19+/m0/s1				lincs	LSM-13607;	;formula	C21H29N3O4
chebi:116368				2-[4-[(3-fluorophenyl)methyl]-1-piperazinyl]pyrimidine		InChI=1S/C15H17FN4/c16-14-4-1-3-13(11-14)12-19-7-9-20(10-8-19)15-17-5-2-6-18-15/h1-6,11H,7-10,12H2	C1CN(CCN1CC2=CC(=CC=C2)F)C3=NC=CC=N3	C15H17FN4	272.321	DDFZWZOMOJAGID-UHFFFAOYSA-N				lincs	LSM-27822;	;formula	C15H17FN4
chebi:2580				unsaturated fatty acid anion		an unsaturated fatty acid		chebi:28868		
chebi:123654				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C29H41N3O5	AOLQWFIMADKXQA-LFYAFONDSA-N	InChI=1S/C29H41N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,33H,8-10,15,17-19H2,1-4H3,(H,31,34)/t20-,21-,22-,27-/m0/s1	511.654	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-35096;	;formula	C29H41N3O5
chebi:67944				3beta,22alpha-dihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranoside		634.84030	InChI=1S/C36H58O9/c1-18-16-25(39)36(31(43)45-30-29(42)28(41)27(40)21(17-37)44-30)15-14-34(6)20(26(36)19(18)2)8-9-23-33(5)12-11-24(38)32(3,4)22(33)10-13-35(23,34)7/h8,18-19,21-30,37-42H,9-17H2,1-7H3/t18-,19+,21-,22+,23-,24+,25+,26+,27-,28+,29-,30+,33+,34-,35-,36-/m1/s1	C36H58O9	C[C@@H]1C[C@H](O)[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1-O-[3beta,22alpha-dihydroxy-28-oxours-12-en-28-yl]-beta-D-glucopyranose	OZXWCKDLDCHGLN-ZNUSNMFFSA-N		chebi:33308	chebi:22798		pmid	21309591;	;formula	C36H58O9;	;reaxys	21448537
chebi:130494				N-[[(2S,3R,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-2-pyridinecarboxamide		InChI=1S/C23H27N3O3/c1-25(23(29)18-12-5-6-13-24-18)14-19-21(16-8-3-2-4-9-16)20(15-27)26(19)22(28)17-10-7-11-17/h2-6,8-9,12-13,17,19-21,27H,7,10-11,14-15H2,1H3/t19-,20+,21-/m1/s1	CN(C[C@@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3)C(=O)C4=CC=CC=N4	C23H27N3O3	JVSLUPVXAKPAAQ-QHAWAJNXSA-N	393.480				lincs	LSM-42043;	;formula	C23H27N3O3
chebi:30840				dicarbonyldinitrosyliron		O=N[Fe](N=O)(C#[O])C#[O]	171.87748	dicarbonyldinitrosyliron(0)	[Fe(CO)2(NO)2]	AQJKXWPSVXRALZ-UHFFFAOYSA-N	InChI=1S/2CO.Fe.2NO/c2*1-2;;2*1-2/q;;+2;2*-1	dicarbonyldinitrosyliron	C2FeN2O4				cas	13682-74-1;	;gmelin	26982;	;formula	C2FeN2O4;	;molbase	231
chebi:28738		chebi:19404	chebi:956		2,6-dimethylaniline		1-amino-2,6-dimethylbenzene	2,6-xylylamine	2,6-Xylidine	2,6-Dimethylaniline	2-amino-1,3-xylene	2,6-dimethylphenylamine	vic-m-xylidine	121.17960	C8H11N	2,6-dimethylaniline	Cc1cccc(C)c1N	2,6-xylidine	2,6-DMA	o-xylidine	UFFBMTHBGFGIHF-UHFFFAOYSA-N	InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3	2-amino-m-xylene	2,6-dimethylbenzenamine	2-amino-1,3-dimethylbenzene		chebi:50471		wikipedia	2\,6-Xylidine;	;beilstein	636332;	;kegg	C11004;	;hmdb	HMDB60677;	;formula	C8H11N;	;cas	87-62-7;	;reaxys	636332;	;pmid	11765029	8374321	18490435
chebi:121978				N-(1-benzimidazolyl)-1-(6-chloro-5-imidazo[2,1-b]thiazolyl)methanimine		C1=CC=C2C(=C1)N=CN2N=CC3=C(N=C4N3C=CS4)Cl	HPJLFSDWHCCGIL-UHFFFAOYSA-N	301.756	InChI=1S/C13H8ClN5S/c14-12-11(18-5-6-20-13(18)17-12)7-16-19-8-15-9-3-1-2-4-10(9)19/h1-8H	C13H8ClN5S				lincs	LSM-33421;	;formula	C13H8ClN5S
chebi:128392				[(1S)-7-methoxy-1'-(4-methoxyphenyl)sulfonyl-2-(pyridin-4-ylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		562.682	InChI=1S/C30H34N4O5S/c1-38-22-3-6-24(7-4-22)40(36,37)34-15-11-30(12-16-34)20-33(18-21-9-13-31-14-10-21)27(19-35)29-28(30)25-8-5-23(39-2)17-26(25)32-29/h3-10,13-14,17,27,32,35H,11-12,15-16,18-20H2,1-2H3/t27-/m1/s1	VFONSUMSWCNAHP-HHHXNRCGSA-N	COC1=CC=C(C=C1)S(=O)(=O)N2CCC3(CC2)CN([C@@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)CC6=CC=NC=C6	C30H34N4O5S				lincs	LSM-39947;	;formula	C30H34N4O5S
chebi:110200				5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol		C16H17NO2	255.312	InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2	JUDKOGFHZYMDMF-UHFFFAOYSA-N	C1CNCC(C2=CC(=C(C=C21)O)O)C3=CC=CC=C3				lincs	LSM-21649;	;formula	C16H17NO2
chebi:66931		chebi:45050		4-nitrophenylhydrazine		(4-nitrophenyl)hydrazine	p-Hydrazinonitrobenzene	InChI=1S/C6H7N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,7H2	KMVPXBDOWDXXEN-UHFFFAOYSA-N	NNc1ccc(cc1)[N+]([O-])=O	p-Nitrophenylhydrazine	153.13870	C6H7N3O2				cas	100-16-3;	;pdbechem	PND;	;formula	C6H7N3O2;	;beilstein	608107;	;patent	CN101143835;	;reaxys	608107;	;pmid	6756304	18585177	1650428	8535292	12686145	7798894	1900285	8585612	11255642
chebi:59537				coenzyme alpha-F420-3		C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O	N-(N-{O-[1-(8-hydroxy-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinolin-10-yl)-1-deoxy-D-ribityl-5-phospho]-(S)-lactyl}-gamma-L-glutamyl-gamma-L-glutamyl)-L-glutamic acid	YHDAXCLOUDHUAA-LROHGRLLSA-N	alpha-F420-3	InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,41-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H,39,50,57)/t14-,18-,19-,20-,22-,23+,27-/m0/s1	902.70660	C34H43N6O21P				cas	106324-58-7;	;kegg	C19151;	;pmid	18252724	11888293;	;formula	C34H43N6O21P
chebi:120492				2-[[(2-chlorophenyl)thio]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester		InChI=1S/C17H15ClN2O3S2/c1-3-23-17(22)14-9(2)13-15(21)19-12(20-16(13)25-14)8-24-11-7-5-4-6-10(11)18/h4-7H,3,8H2,1-2H3,(H,19,20,21)	CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)CSC3=CC=CC=C3Cl)C	394.898	CPNXFPOJIRMLBC-UHFFFAOYSA-N	C17H15ClN2O3S2				lincs	LSM-31935;	;formula	C17H15ClN2O3S2
chebi:33961				mu4-sulfido-quadro-tetracopper(5+)		mu4-sulfido-quadro-tetracopper(4Cu--Cu)(5+)	Cu4S	InChI=1S/4Cu.S/q3*+1;+2;	[Cu4S](5+)	[Cu4(mu4-S)](5+)	WHJUYCBASMGVFW-UHFFFAOYSA-N	286.25000	[Cu+]12[Cu+]3[Cu++]4[Cu+]1S234		chebi:33730		formula	Cu4S
chebi:73270				Leu-Gln-Pro		LGP	L-leucyl-L-glutaminyl-L-proline	356.41730	CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(O)=O	InChI=1S/C16H28N4O5/c1-9(2)8-10(17)14(22)19-11(5-6-13(18)21)15(23)20-7-3-4-12(20)16(24)25/h9-12H,3-8,17H2,1-2H3,(H2,18,21)(H,19,22)(H,24,25)/t10-,11-,12-/m0/s1	CQGSYZCULZMEDE-SRVKXCTJSA-N	L-Leu-L-Gln-L-Pro	C16H28N4O5		chebi:47923		reaxys	4825392;	;formula	C16H28N4O5
chebi:123823				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		InChI=1S/C26H31Cl2N7O4/c1-16-10-35(17(2)14-36)26(38)20-9-19(30-25(37)13-34-15-29-31-32-34)5-7-23(20)39-24(16)12-33(3)11-18-4-6-21(27)22(28)8-18/h4-9,15-17,24,36H,10-14H2,1-3H3,(H,30,37)/t16-,17+,24-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	576.476	MIRHJXKFLNBQHA-SRGWNRLKSA-N	C26H31Cl2N7O4		chebi:23697		lincs	LSM-35265;	;formula	C26H31Cl2N7O4
chebi:76385				trans-2-triacontenoyl-CoA(4-)		InChI=1S/C51H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h30-31,38-40,44-46,50,61-62H,4-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-4/b31-30+/t40-,44-,45-,46+,50-/m1/s1	C51H88N7O17P3S	(E)-2-triacontenoyl-coenzyme A(4-)	(2E)-triacontenoyl-CoA	trans-2-triacontenoyl-coenzyme A(4-)	CCCCCCCCCCCCCCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-triacont-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	1196.26700	(E)-2-triacontenoyl-CoA(4-)	LXCAGLOJPFZAKV-OGGZNINVSA-J		chebi:58856		formula	C51H88N7O17P3S
chebi:109106				N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-fluorophenyl)acetamide		CC(C)(C)C1=CC=C(C=C1)OCCNC(=O)CC2=CC=C(C=C2)F	C20H24FNO2	InChI=1S/C20H24FNO2/c1-20(2,3)16-6-10-18(11-7-16)24-13-12-22-19(23)14-15-4-8-17(21)9-5-15/h4-11H,12-14H2,1-3H3,(H,22,23)	329.409	AMWLWLVDKVXLFK-UHFFFAOYSA-N		chebi:22160		lincs	LSM-20504;	;formula	C20H24FNO2
chebi:41962				diethyl phosphonate		Diethyl phosphite	InChI=1S/C4H11O3P/c1-3-6-8(5)7-4-2/h8H,3-4H2,1-2H3	Diethyl hydrogen phosphite	Hydrogen diethyl phosphite	138.10210	C4H11O3P	Phosphonic acid diethyl ester	diethyl phosphonate	Diethoxyphosphine oxide	CCOP(=O)OCC	MJUJXFBTEFXVKU-UHFFFAOYSA-N				cas	762-04-9;	;pdbechem	DEP;	;pmid	22986831	23688038	24306125;	;formula	C4H11O3P;	;reaxys	605759
chebi:131518				N,N-bis(2-hydroxypropyl)nitrosamine		N-bis(2-hydroxypropyl)nitrosamine	InChI=1S/C6H14N2O3/c1-5(9)3-8(7-11)4-6(2)10/h5-6,9-10H,3-4H2,1-2H3	2,2'-bishydroxypropylnitrosamine	di(2-hydroxypropyl)nitrosamine	diisopropanolnitrosamine	N,N-bis(2-hydroxypropyl)nitrous amide	C6H14N2O3	N-nitroso-N,N-di(2-hydroxypropyl)amine	N-nitrosobis(2-hydroxypropyl)amine	N-nitrosodiisopropanolamine	N,N-di-(2-hydroxypropyl)nitrosamine	MNIGYIKCFSPQRJ-UHFFFAOYSA-N	162.187	CC(CN(CC(C)O)N=O)O	2,2'-dihydroxy-di-n-propylnitrosoamine	DHPN		chebi:35803	chebi:35681		cas	53609-64-6;	;pmid	22634710	6533034	728889	6533030	24377951	15223773	15201437	25024166;	;formula	C6H14N2O3;	;reaxys	2245909
chebi:34708				Diisobutyl adipate		258.354	C14H26O4	CC(C)COC(=O)CCCCC(=O)OCC(C)C	InChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3	Diisobutyl adipate	RDOFJDLLWVCMRU-UHFFFAOYSA-N		chebi:35748		cas	141-04-8;	;kegg	C14260;	;formula	C14H26O4
chebi:112719				1,5-dioxo-2,4-dihydropyrrolo[1,2-a]quinazoline-3-carboxylic acid ethyl ester		CCOC(=O)C1=C2NC(=O)C3=CC=CC=C3N2C(=O)C1	InChI=1S/C14H12N2O4/c1-2-20-14(19)9-7-11(17)16-10-6-4-3-5-8(10)13(18)15-12(9)16/h3-6H,2,7H2,1H3,(H,15,18)	C14H12N2O4	GPSSHZBXZDTIGY-UHFFFAOYSA-N	272.257				lincs	LSM-24129;	;formula	C14H12N2O4
chebi:121771				4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N'-[1-(6-oxo-1-cyclohexa-2,4-dienylidene)ethyl]benzohydrazide		InChI=1S/C25H25N3O2/c1-18(23-8-4-5-9-24(23)29)26-27-25(30)21-12-10-19(11-13-21)16-28-15-14-20-6-2-3-7-22(20)17-28/h2-13,26H,14-17H2,1H3,(H,27,30)	ADPSQAAJWSLISW-UHFFFAOYSA-N	C25H25N3O2	399.486	CC(=C1C=CC=CC1=O)NNC(=O)C2=CC=C(C=C2)CN3CCC4=CC=CC=C4C3				lincs	LSM-33214;	;formula	C25H25N3O2
chebi:125855				N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		719.887	QVHOUQFQIBTSDR-FBTROWELSA-N	C35H46FN3O8S2	InChI=1S/C35H46FN3O8S2/c1-24-9-14-30(15-10-24)48(42,43)37-29-13-18-33-32(20-29)35(41)39(26(3)23-40)21-25(2)34(46-19-7-6-8-27(4)47-33)22-38(5)49(44,45)31-16-11-28(36)12-17-31/h9-18,20,25-27,34,37,40H,6-8,19,21-23H2,1-5H3/t25-,26+,27-,34-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F		chebi:24995		lincs	LSM-37422;	;formula	C35H46FN3O8S2
chebi:87049				lipid IVB(4-)		AAVXLHPJFCDXQA-HWRCWJQOSA-J	InChI=1S/C84H160N2O24P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-74(93)104-69(58-53-48-43-38-30-25-20-15-10-5)63-73(92)86-77-81(107-75(94)61-67(89)56-51-46-41-36-28-23-18-13-8-3)79(96)71(106-84(77)110-112(100,101)102)65-103-83-78(85-72(91)60-66(88)55-50-45-40-35-27-22-17-12-7-2)82(80(70(64-87)105-83)109-111(97,98)99)108-76(95)62-68(90)57-52-47-42-37-29-24-19-14-9-4/h66-71,77-84,87-90,96H,6-65H2,1-5H3,(H,85,91)(H,86,92)(H2,97,98,99)(H2,100,101,102)/p-4/t66-,67-,68-,69-,70-,71-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1	lipid IVB	C84H156N2O24P2	1640.08620	CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC	2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-4-O-phosphonato-beta-D-glucopyranosyl)-2-{[(3R)-3-(hexadecanoyloxy)tetradecanoyl]amino}-3-O-[(3R)-3-hydroxytetradecanoyl]-1-O-phosphonato-alpha-D-glucopyranose				formula	C84H156N2O24P2
chebi:79076				3-methyl-L-tyrosine		3-methyl-L-tyrosine	3-Me-Tyr	MQHLULPKDLJASZ-QMMMGPOBSA-N	Methyl-3-tyrosine	InChI=1S/C10H13NO3/c1-6-4-7(2-3-9(6)12)5-8(11)10(13)14/h2-4,8,12H,5,11H2,1H3,(H,13,14)/t8-/m0/s1	Cc1cc(C[C@H](N)C(O)=O)ccc1O	195.21510	3-methyltyrosine	C10H13NO3		chebi:83822		cas	2370-57-2;	;reaxys	6597252;	;pmid	7779797	1993664	22187429	5289888;	;formula	C10H13NO3;	;metacyc	CPD-16511
chebi:27749		chebi:22827	chebi:10348		beta-alanyl-L-lysine		beta-alanyl-L-lysine	InChI=1S/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1	betaAla-Lys	NCCCC[C@H](NC(=O)CCN)C(O)=O	PLDCWKCPEXNWJH-ZETCQYMHSA-N	beta-Alanyl-L-lysine	217.26558	C9H19N3O3		chebi:46761		kegg	C05341;	;hmdb	HMDB60442;	;formula	C9H19N3O3;	;beilstein	6291173;	;patent	EP2119372;	;reaxys	6291173
chebi:17029		chebi:13962	chebi:23099	chebi:3596		chitin		[1,4-(N-Acetyl-beta-D-glucosaminyl)]n	beta-1,4-Poly-N-acetyl-D-glucosamine	[4)-beta-D-GlcpNAc(1->]n	Chitin	chitin	H2O(C8H13NO5)n	(1->4)-2-acetamido-2-deoxy-beta-D-glucan				cas	1398-61-4;	;kegg	C00461	G10483;	;formula	H2O(C8H13NO5)n
chebi:38965				1-phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one		161.16070	O=c1ncn([nH]1)-c1ccccc1	1-phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one	InChI=1S/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)	C8H7N3O	QCDMYEHBRNFUQG-UHFFFAOYSA-N				cas	4231-68-9;	;beilstein	130911;	;formula	C8H7N3O
chebi:129546				1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		APSCYXRJDHETQP-SYVPVYNLSA-N	InChI=1S/C37H46Cl2N4O7/c1-23-18-43(24(2)21-44)36(45)29-16-27(40-37(46)41-28-10-13-33-34(17-28)49-22-48-33)9-12-32(29)50-25(3)7-5-6-14-47-35(23)20-42(4)19-26-8-11-30(38)31(39)15-26/h8-13,15-17,23-25,35,44H,5-7,14,18-22H2,1-4H3,(H2,40,41,46)/t23-,24-,25+,35-/m1/s1	729.691	C37H46Cl2N4O7	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl		chebi:24995		lincs	LSM-41097;	;formula	C37H46Cl2N4O7
chebi:127814				(4R,7R)-7-(2-methylpropyl)-4-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		C20H28N4O2	PJFGCUVPYCUKFQ-ZWKOTPCHSA-N	CC(C)C[C@@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=CC=C3)N=N2	InChI=1S/C20H28N4O2/c1-15(2)10-18-13-26-14-19-12-24(23-22-19)9-8-17(20(25)21-18)11-16-6-4-3-5-7-16/h3-7,12,15,17-18H,8-11,13-14H2,1-2H3,(H,21,25)/t17-,18+/m0/s1	356.463		chebi:24995		lincs	LSM-39370;	;formula	C20H28N4O2
chebi:103588				N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3	C32H47N5O6	InChI=1S/C32H47N5O6/c1-21(2)34-32(41)35-26-10-11-28-27(17-26)31(40)37(23(4)20-38)18-22(3)29(42-16-8-7-9-24(5)43-28)19-36(6)30(39)25-12-14-33-15-13-25/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H2,34,35,41)/t22-,23+,24-,29+/m1/s1	597.747	TYGOPRMPKRHVEQ-HZTMJRFTSA-N		chebi:24995		lincs	LSM-14932;	;formula	C32H47N5O6
chebi:93912				2-[[[4-[[2-(4-chloro-2-methylphenoxy)-1-oxopropyl]amino]phenyl]-oxomethyl]amino]benzoic acid		CC1=C(C=CC(=C1)Cl)OC(C)C(=O)NC2=CC=C(C=C2)C(=O)NC3=CC=CC=C3C(=O)O	C24H21ClN2O5	DBBPQMWXSBYRKK-UHFFFAOYSA-N	452.888	InChI=1S/C24H21ClN2O5/c1-14-13-17(25)9-12-21(14)32-15(2)22(28)26-18-10-7-16(8-11-18)23(29)27-20-6-4-3-5-19(20)24(30)31/h3-13,15H,1-2H3,(H,26,28)(H,27,29)(H,30,31)		chebi:22702		lincs	LSM-4490;	;formula	C24H21ClN2O5
chebi:90748		chebi:47708		O-(chloroacetylcarbamoyl)fumagillol		AGM-1470	[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@H](OC)[C@@H](CC[C@]13CO3)OC(=O)NC(=O)CCl	TNP 470	(CHLOROACETYL)CARBAMIC ACID (3R,4S,5S,5R)-5-METHOXY-4-[(2R,3R)-2-METHYL-3-(3-METHYL-2-BUTENYL)OXIRANYL]-1-OXASPIRO[2.5]OCT-6-YL ESTER	401.882	O-chloroacetylcarbamoylfumagillol	InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1	DRG-0148	MSHZHSPISPJWHW-PVDLLORBSA-N	TNP-470	C19H28ClNO6	Agm 1470	(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl (chloroacetyl)carbamate		chebi:133131	chebi:23003		lincs	LSM-37119;	;pdbechem	TN4;	;formula	C19H28ClNO6;	;cas	129298-91-5;	;drugbank	DB08633;	;pmid	8616900	15736572	9059342	25652463	8806471	12114444	26369821	9876375	26254366	22510957	11291554;	;reaxys	5358869
chebi:75611				1-arachidonoyl-2-oleoylglycerol		3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,39,42H,3-10,12,14-16,20,24-26,28,30-38H2,1-2H3/b13-11-,19-17-,21-18-,23-22-,29-27-	642.99150	1(3)-arachidonoyl-2-oleoylglycerol	CCCCCCCC\\C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	YOXLBXCEDZBDAK-JNDMHECXSA-N	1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-(9Z-octadecenoyl)-glycerol	C41H70O5		chebi:49172		formula	C41H70O5
chebi:65350				lorcaserin hydrochloride		InChI=1S/C11H14ClN.ClH/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;/h2-3,6,8,13H,4-5,7H2,1H3;1H/t8-;/m0./s1	(1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrochloride	ITIHHRMYZPNGRC-QRPNPIFTSA-N	(1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepinium chloride	C11H15Cl2N	Cl.C[C@H]1CNCCc2ccc(Cl)cc12	232.15000				cas	846589-98-8;	;kegg	D06613;	;pmid	22249823	21190985	22435392	21589947	20647200	22421927	22011982	21438803	22778808	21267355	22266842	21082598	21412231	21795446	22189292	19900026	21158671	21102648	21158669	21158670	21181547	22259019;	;formula	C11H15Cl2N;	;reaxys	11805340
chebi:74211				N-(2-hydroxyoctacosanoyl)-4-hydroxy-15-methylhexadecasphinganine		C45H91NO5	726.20770	CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	InChI=1S/C45H91NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-43(49)45(51)46-41(39-47)44(50)42(48)37-34-31-28-26-25-27-30-33-36-40(2)3/h40-44,47-50H,4-39H2,1-3H3,(H,46,51)/t41-,42+,43?,44-/m0/s1	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]octacosanamide	YRNOVULYPNDYPF-GJMRQECBSA-N		chebi:71234		formula	C45H91NO5
chebi:62541				alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer		blood group antigen A(c)	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)- N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphing-4-enine	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer	alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer	(Gal)4 (GalNAc)2 (Glc)1 (GlcNAc)3 (LFuc)2 (Cer)1	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	C101H171N6O61R	2445.44200	alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer		chebi:36520		kegg	G11934;	;pmid	7649187;	;formula	C101H171N6O61R
chebi:74220				C17 sphingosine		C17H35NO2	InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h13-14,16-17,19-20H,2-12,15,18H2,1H3/b14-13+/t16-,17+/m0/s1	C17 sphing-4-enine	285.46530	RBEJCQPPFCKTRZ-LHMZYYNSSA-N	heptadecasphingosine	(2S,3R,4E)-2-aminoheptadec-4-ene-1,3-diol	CCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO	heptadecasphing-4-enine		chebi:22501		reaxys	18909638;	;formula	C17H35NO2;	;lipid_maps_instance	LMSP01040002
chebi:42465				ethanesulfonic acid		110.13200	2-ethanesulfonic acid	ETHANESULFONIC ACID	CCIVGXIOQKPBKL-UHFFFAOYSA-N	C2H6O3S	CCS(O)(=O)=O	1-ethanesulfonic acid	InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)	ethylsulphonic acid	ethylsulfonic acid	Ethanesulphonic acid	ethane sulphonic acid	ethanesulfonic acid		chebi:47901		cas	594-45-6;	;pdbechem	ESA;	;reaxys	1743071;	;formula	C2H6O3S;	;pmid	16676332
chebi:98548				N-[(5S,6S,9R)-8-(2-fluorobenzoyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4F	C32H36FN3O5	InChI=1S/C32H36FN3O5/c1-21-18-36(32(39)25-12-8-9-13-27(25)33)22(2)20-41-28-17-24(34-30(37)16-23-10-6-5-7-11-23)14-15-26(28)31(38)35(3)19-29(21)40-4/h5-15,17,21-22,29H,16,18-20H2,1-4H3,(H,34,37)/t21-,22+,29+/m0/s1	QUELGMPZNWRZSJ-DKGMKSHISA-N	561.645		chebi:24995		lincs	LSM-9927;	;formula	C32H36FN3O5
chebi:95688				2-[[[(4S,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C29H33FN2O6S/c1-19-15-32(20(2)18-33)39(36,37)28-13-10-22(21-8-11-24(30)12-9-21)14-26(28)38-27(19)17-31(3)16-23-6-4-5-7-25(23)29(34)35/h4-14,19-20,27,33H,15-18H2,1-3H3,(H,34,35)/t19-,20+,27+/m0/s1	556.648	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC=CC=C4C(=O)O)[C@H](C)CO	KSASPYMRGHUFQD-ASHZAFPQSA-N	C29H33FN2O6S		chebi:22723		lincs	LSM-7067;	;formula	C29H33FN2O6S
chebi:120495				N-[4-[methyl(phenyl)sulfamoyl]phenyl]-2-thiophenecarboxamide		C18H16N2O3S2	InChI=1S/C18H16N2O3S2/c1-20(15-6-3-2-4-7-15)25(22,23)16-11-9-14(10-12-16)19-18(21)17-8-5-13-24-17/h2-13H,1H3,(H,19,21)	372.464	CN(C1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CS3	IQQMLKILFVGKEQ-UHFFFAOYSA-N				lincs	LSM-31938;	;formula	C18H16N2O3S2
chebi:86598				coniferyl benzoate		284.30650	InChI=1S/C17H16O4/c1-20-16-12-13(9-10-15(16)18)6-5-11-21-17(19)14-7-3-2-4-8-14/h2-10,12,18H,11H2,1H3/b6-5+	(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl benzoate	LAAPRQODJPXAHC-AATRIKPKSA-N	C17H16O4	COc1cc(\\C=C\\COC(=O)c2ccccc2)ccc1O		chebi:36054	chebi:25235		pmid	24263713	24258600	24248582;	;formula	C17H16O4;	;reaxys	3146188
chebi:95032				(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-(1-naphthalenylmethyl)-4,7-dioxo-N-(phenylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide		HQWTUOLCGKIECB-XZWHSSHBSA-N	InChI=1S/C33H32N4O4/c38-27-15-13-23(14-16-27)19-29-32(40)35(21-26-11-6-10-25-9-4-5-12-28(25)26)22-30-36(18-17-31(39)37(29)30)33(41)34-20-24-7-2-1-3-8-24/h1-16,29-30,38H,17-22H2,(H,34,41)/t29-,30+/m0/s1	548.633	C33H32N4O4	C1CN([C@H]2CN(C(=O)[C@@H](N2C1=O)CC3=CC=C(C=C3)O)CC4=CC=CC5=CC=CC=C54)C(=O)NCC6=CC=CC=C6		chebi:16670		lincs	LSM-6267;	;formula	C33H32N4O4
chebi:113544				(2S)-2-(1-methylethenyl)-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one		244.243	DUECABXXAMFFBH-CYBMUJFWSA-N	C14H12O4	CC(=C)[C@H]1COC2=C(O1)C=C3C=CC(=O)OC3=C2	InChI=1S/C14H12O4/c1-8(2)13-7-16-11-6-10-9(5-12(11)17-13)3-4-14(15)18-10/h3-6,13H,1,7H2,2H3/t13-/m1/s1				lincs	LSM-24965;	;formula	C14H12O4
chebi:74717				Phe-Ile		CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O	L-phenylalanyl-L-isoleucine	phenylalanylisoleucine	L-Phe-L-Ile	Phenylalanyl-Isoleucine	C15H22N2O3	InChI=1S/C15H22N2O3/c1-3-10(2)13(15(19)20)17-14(18)12(16)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9,16H2,1-2H3,(H,17,18)(H,19,20)/t10-,12-,13-/m0/s1	FI	278.34680	JWBLQDDHSDGEGR-DRZSPHRISA-N		chebi:46761		hmdb	HMDB28998;	;reaxys	4487225;	;formula	C15H22N2O3
chebi:121036				1-[2-(3,4-dimethoxyphenyl)-1-oxoethyl]-4-piperidinecarboxylic acid methyl ester		CFWSXPAGLLKPMX-UHFFFAOYSA-N	321.369	InChI=1S/C17H23NO5/c1-21-14-5-4-12(10-15(14)22-2)11-16(19)18-8-6-13(7-9-18)17(20)23-3/h4-5,10,13H,6-9,11H2,1-3H3	COC1=C(C=C(C=C1)CC(=O)N2CCC(CC2)C(=O)OC)OC	C17H23NO5		chebi:51681		lincs	LSM-32479;	;formula	C17H23NO5
chebi:74038				beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol		beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,polycis-undecaprenol	C77H128N2O22P2	CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O	beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-galactopyranose	InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(70(87)65(49-82)96-76)98-75-66(78-61(13)83)73(69(86)64(48-81)95-75)99-77-72(89)71(88)68(85)63(47-80)97-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69+,70+,71+,72-,73-,74-,75-,76-,77+/m1/s1	1495.78790	DTHGKYAZBNWFMJ-RIJYEUHMSA-N		chebi:26186		formula	C77H128N2O22P2
chebi:52805				C5-oxacyanine cation		C23H23N2O2	359.44090	3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzoxazol-3-ium	VAGJCLDZLVQVPR-UHFFFAOYSA-N	[H]C(=CC([H])=C1Oc2ccccc2N1CC)C([H])=Cc1oc2ccccc2[n+]1CC	InChI=1S/C23H23N2O2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1				formula	C23H23N2O2
chebi:49996				neon(.1+)		neon cation	[Ne+]	InChI=1S/Ne/q+1	20.17970	LANGVOCUTJKVFC-UHFFFAOYSA-N	Ne	Ne(.+)	neon(.1+)		chebi:49994		cas	14782-23-1;	;formula	Ne
chebi:130256				(6R,7R,8S)-7-[4-(1-cyclohexenyl)phenyl]-4-ethylsulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C21H28N2O4S/c1-2-28(26,27)22-12-18-21(19(14-24)23(18)20(25)13-22)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h6,8-11,18-19,21,24H,2-5,7,12-14H2,1H3/t18-,19+,21+/m0/s1	404.525	C21H28N2O4S	QVVZJHNKTFLYRN-QKNQBKEWSA-N	CCS(=O)(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CCCCC4				lincs	LSM-41805;	;formula	C21H28N2O4S
chebi:106756				1-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		InChI=1S/C35H48N4O5/c1-24-21-39(25(2)23-40)34(41)30-20-28(37(4)5)17-18-32(30)44-26(3)12-9-10-19-43-33(24)22-38(6)35(42)36-31-16-11-14-27-13-7-8-15-29(27)31/h7-8,11,13-18,20,24-26,33,40H,9-10,12,19,21-23H2,1-6H3,(H,36,42)/t24-,25+,26+,33+/m1/s1	604.781	UBYZDEGPUXBRQE-FYZNHFMZSA-N	C35H48N4O5	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43		chebi:24995		lincs	LSM-18111;	;formula	C35H48N4O5
chebi:4351				Decoside		546.650	C30H42O9	InChI=1S/C30H42O9/c1-15-25(32)21(36-4)13-23(38-15)39-18-7-9-28(2)17(12-18)5-6-20-24(28)26(33)27(34)29(3)19(8-10-30(20,29)35)16-11-22(31)37-14-16/h11,15,17-21,23,25,32-33,35H,5-10,12-14H2,1-4H3/t15-,17+,18-,19+,20+,21-,23-,25-,28-,29-,30-/m0/s1	Decoside	QKBSRWIVHXFMNA-OEKLXEDWSA-N	CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4C3=C(O)C(=O)[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@@H](C)[C@@H]1O	Decogenin 3-O-alpha-L-oleandroside				cas	111508-63-5;	;kegg	C08860;	;knapsack	C00003614;	;formula	C30H42O9
chebi:133068				[des-Arg(9)]-bradykinin		1-8-Bradykinin	InChI=1S/C44H61N11O10/c45-29(15-7-19-48-44(46)47)40(61)55-22-10-18-35(55)42(63)54-21-8-16-33(54)38(59)49-25-36(57)50-30(23-27-11-3-1-4-12-27)37(58)52-32(26-56)41(62)53-20-9-17-34(53)39(60)51-31(43(64)65)24-28-13-5-2-6-14-28/h1-6,11-14,29-35,56H,7-10,15-26,45H2,(H,49,59)(H,50,57)(H,51,60)(H,52,58)(H,64,65)(H4,46,47,48)/t29-,30-,31-,32-,33-,34-,35-/m0/s1	9-de-L-Argininebradykinin	VCEHWDBVPZFHAG-POFDKVPJSA-N	9-Des-arg-BK	C(=N)(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(O)=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)CCC2)=O)CCC1)N)N	RPPGFSPF	904.025	L-Arg-L-Pro-L-Pro-Gly-L-Phe-L-Ser-L-Pro-L-Phe	Arg-Pro-Pro-Gly-Phe-Ser-Pro-Phe	Bradykinin, des-arg(9)	C44H61N11O10	L-arginyl-L-prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-L-phenylalanine	9-De-arg-bradykinin	Des-arg(9)-bradykinin		chebi:25676		cas	15958-92-6;	;reaxys	4228002	10326223;	;formula	C44H61N11O10;	;pmid	23318500	23742018
chebi:121003				1-butyl-3-[[2-oxo-1-(phenylmethyl)-3-indolylidene]amino]thiourea		C20H22N4OS	InChI=1S/C20H22N4OS/c1-2-3-13-21-20(26)23-22-18-16-11-7-8-12-17(16)24(19(18)25)14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3,(H2,21,23,26)	CCCCNC(=S)NN=C1C2=CC=CC=C2N(C1=O)CC3=CC=CC=C3	366.482	PNMGBBMWIZWFKZ-UHFFFAOYSA-N				lincs	LSM-32446;	;formula	C20H22N4OS
chebi:42330		chebi:42324	chebi:30090		2,2,2-trifluoroethanol		CF3CH2OH	OCC(F)(F)F	2,2,2-trifluoroethyl alcohol	C2H3F3O	2,2,2-trifluoroethanol	100.03983	RHQDFWAXVIIEBN-UHFFFAOYSA-N	beta,beta,beta-trifluoroethyl alcohol	TFE	TRIFLUOROETHANOL	InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2				cas	75-89-8;	;pdbechem	ETF;	;formula	100.03983	C2H3F3O;	;gmelin	2532;	;beilstein	1733203;	;drugbank	DB03226
chebi:9935				Vasicinol		C11H12N2O2	204.226	InChI=1S/C11H12N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,14-15H,3-4,6H2/t10-/m0/s1	WEFMOGRHGUPGMA-JTQLQIEISA-N	O[C@H]1CCN2Cc3cc(O)ccc3N=C12	Pyrrolo(2,1-b)quinazoline-3,7-diol, 1,2,3,9-tetrahydro-, (R)-	Vasicinol				cas	5081-51-6;	;kegg	C10743;	;knapsack	C00002201;	;formula	C11H12N2O2
chebi:101284				2-[(2S,4aR,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1R)-1-phenylethyl]acetamide		CCNC(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@@H](CC[C@H](O3)CC(=O)N[C@H](C)C4=CC=CC=C4)N(C2=O)C	YBRLGVDHYMUGPQ-NKXAJQEDSA-N	C27H34N4O5	InChI=1S/C27H34N4O5/c1-4-28-27(34)30-19-10-13-23-21(14-19)26(33)31(3)22-12-11-20(36-24(22)16-35-23)15-25(32)29-17(2)18-8-6-5-7-9-18/h5-10,13-14,17,20,22,24H,4,11-12,15-16H2,1-3H3,(H,29,32)(H2,28,30,34)/t17-,20+,22-,24+/m1/s1	494.584		chebi:35618		lincs	LSM-12650;	;formula	C27H34N4O5
chebi:116336				4-acetamidobenzoic acid (2-chlorophenyl)methyl ester		303.741	ODSYRNSAOUZVNV-UHFFFAOYSA-N	CC(=O)NC1=CC=C(C=C1)C(=O)OCC2=CC=CC=C2Cl	InChI=1S/C16H14ClNO3/c1-11(19)18-14-8-6-12(7-9-14)16(20)21-10-13-4-2-3-5-15(13)17/h2-9H,10H2,1H3,(H,18,19)	C16H14ClNO3		chebi:48470		lincs	LSM-27790;	;formula	C16H14ClNO3
chebi:57330				trans-dodec-2-enoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-dodec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b13-12+/t22-,26-,27-,28+,32-/m1/s1	943.78900	(2E)-dodecenoyl-CoA	IRFYVBULXZMEDE-DEEZISNZSA-J	CCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C33H52N7O17P3S		chebi:77331		formula	C33H52N7O17P3S
chebi:122728				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4	SLSVJKSFTBBFSH-WENCSYSZSA-N	552.687	C29H36N4O5S	InChI=1S/C29H36N4O5S/c1-21-17-33(18-23-9-8-14-30-16-23)22(2)20-38-27-15-24(31-39(35,36)25-10-6-5-7-11-25)12-13-26(27)29(34)32(3)19-28(21)37-4/h5-16,21-22,28,31H,17-20H2,1-4H3/t21-,22+,28+/m1/s1		chebi:24995		lincs	LSM-34171;	;formula	C29H36N4O5S
chebi:34001				(1S,2R)-Naphthalene 1,2-oxide		144.170	C10H8O	(1S,2R)-Naphthalene 1,2-oxide	O1[C@@H]2C=Cc3ccccc3[C@H]12	XQIJIALOJPIKGX-ZJUUUORDSA-N	(1S,2R)-Naphthalene epoxide	InChI=1S/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H/t9-,10+/m1/s1				kegg	C14787;	;formula	C10H8O
chebi:6030				isoniazide		isonicotinic hydrazide	Isonicotinsaeurehydrazid	4-pyridinecarbohydrazide	InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)	C6H7N3O	137.13930	pyridine-4-carboxylic acid hydrazide	isonicotinohydrazide	QRXWMOHMRWLFEY-UHFFFAOYSA-N	Isoniazid	pyridine-4-carbohydrazide	isonicotinoylhydrazide	NNC(=O)c1ccncc1	isonicotinic acid hydrazide		chebi:35363		wikipedia	Isoniazid;	;beilstein	119374;	;lincs	LSM-6682;	;kegg	D00346	C07054;	;gmelin	82804;	;formula	C6H7N3O;	;cas	54-85-3;	;drugbank	DB00951;	;pmid	19183459	445303	18220565	15013786;	;metacyc	ISONIAZIDE;	;reaxys	119374
chebi:113561				3,5-bis(4-nitrophenoxy)benzoic acid		InChI=1S/C19H12N2O8/c22-19(23)12-9-17(28-15-5-1-13(2-6-15)20(24)25)11-18(10-12)29-16-7-3-14(4-8-16)21(26)27/h1-11H,(H,22,23)	C19H12N2O8	C1=CC(=CC=C1[N+](=O)[O-])OC2=CC(=CC(=C2)C(=O)O)OC3=CC=C(C=C3)[N+](=O)[O-]	396.308	JOSXKPZXMVHRKU-UHFFFAOYSA-N		chebi:35618		lincs	LSM-24993;	;formula	C19H12N2O8
chebi:77207				tetradecanedioyl-CoA		TVXJIGZINAEEEG-XIOMLZLPSA-N	tetradecanedioyl-coenzyme A	1007.87300	InChI=1S/C35H60N7O19P3S/c1-35(2,30(48)33(49)38-16-15-24(43)37-17-18-65-26(46)14-12-10-8-6-4-3-5-7-9-11-13-25(44)45)20-58-64(55,56)61-63(53,54)57-19-23-29(60-62(50,51)52)28(47)34(59-23)42-22-41-27-31(36)39-21-40-32(27)42/h21-23,28-30,34,47-48H,3-20H2,1-2H3,(H,37,43)(H,38,49)(H,44,45)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/t23-,28-,29-,30+,34-/m1/s1	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCC(O)=O	C35H60N7O19P3S	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[13-carboxytridecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:17984		formula	C35H60N7O19P3S
chebi:64560				lysophosphatidylcholine 16:1		LPC 16:1	lysophosphatidylcholine(16:1)	hexadecenoyl-sn-glycero-3-phosphocholine	LyPC(16:1)	C24H48NO7P	LysoPC(16:1)	[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC	PC 16:1_0.0	LPC(16:1)	493.316833		chebi:60479		pmid	19347970;	;formula	C24H48NO7P
chebi:133100				5alpha-androstane-3alpha,17beta-diol disulfate anion		5alpha-androstan-3alpha,17beta-diol disulfate		chebi:59696		formula	
chebi:97329				2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[(2-thiophen-2-ylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-phenylphenyl)methyl]acetamide		InChI=1S/C35H35N3O5S/c1-38-30-15-14-27(19-33(39)36-21-23-9-11-25(12-10-23)24-6-3-2-4-7-24)43-32(30)22-42-31-16-13-26(18-29(31)35(38)41)37-34(40)20-28-8-5-17-44-28/h2-13,16-18,27,30,32H,14-15,19-22H2,1H3,(H,36,39)(H,37,40)/t27-,30+,32+/m0/s1	609.737	DRCDGYYITPZHEH-HYRLGQOJSA-N	C35H35N3O5S	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6				lincs	LSM-8708;	;formula	C35H35N3O5S
chebi:114400				N'-(1,3-benzoxazol-2-yl)benzohydrazide		XSCYPIMTGGCJGO-UHFFFAOYSA-N	C1=CC=C(C=C1)C(=O)NNC2=NC3=CC=CC=C3O2	C14H11N3O2	253.257	InChI=1S/C14H11N3O2/c18-13(10-6-2-1-3-7-10)16-17-14-15-11-8-4-5-9-12(11)19-14/h1-9H,(H,15,17)(H,16,18)				lincs	LSM-25860;	;formula	C14H11N3O2
chebi:126359				[(1R)-2-(benzenesulfonyl)-1'-ethylsulfonyl-7-methoxy-9-methyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		InChI=1S/C24H29N3O6S2/c1-4-34(29,30)26-14-24(15-26)16-27(35(31,32)18-8-6-5-7-9-18)21(13-28)23-22(24)19-11-10-17(33-3)12-20(19)25(23)2/h5-12,21,28H,4,13-16H2,1-3H3/t21-/m0/s1	AWHIUQLFKYAFAA-NRFANRHFSA-N	CCS(=O)(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)S(=O)(=O)C5=CC=CC=C5	C24H29N3O6S2	519.637				lincs	LSM-37924;	;formula	C24H29N3O6S2
chebi:103517				4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	C32H55N5O6	InChI=1S/C32H55N5O6/c1-22(2)33-32(41)36(8)20-29-23(3)19-37(24(4)21-38)31(40)27-18-26(34-30(39)13-11-16-35(6)7)14-15-28(27)43-25(5)12-9-10-17-42-29/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H,33,41)(H,34,39)/t23-,24+,25+,29+/m0/s1	605.810	SUHZFPHQAJGSMY-GYKHTSFTSA-N		chebi:24995		lincs	LSM-14861;	;formula	C32H55N5O6
chebi:62857				alpha-L-Fucp-(1->2)-D-Galp		InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5+,6-,7+,8-,9-,10+,11?,12-/m0/s1	VSRVRBXGIRFARR-QEOJKCTASA-N	C12H22O10	(Gal)1 (LFuc)1	alpha-L-Fuc-(1->2)-D-Gal	326.29710	alpha-L-fucopyranosyl-(1->2)-D-galactopyranose	2-O-(6-deoxy-alpha-L-galactopyranosyl)-D-galactopyranose	C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	Fucalpha1-2Gal	alpha-L-fucosyl-(1->2)-D-galactose	2-O-alpha-L-fucopyranosyl-D-galactose		chebi:22423		kegg	G00291;	;reaxys	1687052;	;formula	C12H22O10;	;pmid	16133833	1591768
chebi:94094				4-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)-1-imidazolyl]methyl]benzoic acid		CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)C=C(CC3=CC=CS3)C(=O)O	InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)	OROAFUQRIXKEMV-UHFFFAOYSA-N	424.515	C23H24N2O4S		chebi:22723		lincs	LSM-4700;	;formula	C23H24N2O4S
chebi:116818				5-[(3-methyl-2-thiophenyl)methylidene]-3-(2-oxolanylmethyl)-2-sulfanylidene-4-thiazolidinone		PJPVQHJGBFTRDK-UHFFFAOYSA-N	CC1=C(SC=C1)C=C2C(=O)N(C(=S)S2)CC3CCCO3	C14H15NO2S3	InChI=1S/C14H15NO2S3/c1-9-4-6-19-11(9)7-12-13(16)15(14(18)20-12)8-10-3-2-5-17-10/h4,6-7,10H,2-3,5,8H2,1H3	325.473				lincs	LSM-28269;	;formula	C14H15NO2S3
chebi:86603				Dehydrodiisoeugenol		C/C=C/C1=CC=2C(C)C(C=3C=CC(=C(C3)OC)O)OC2C(=C1)OC	InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+	ITDOFWOJEDZPCF-AATRIKPKSA-N	326.151809184	C20H22O4				formula	C20H22O4
chebi:30882		chebi:1252	chebi:19747		2-oxoglutaramic acid		2-Oxoglutaramic acid	145.11342	NC(=O)CCC(=O)C(O)=O	C5H7NO4	COJBGNAUUSNXHX-UHFFFAOYSA-N	alpha-Ketoglutaramate	InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)	2-Ketoglutaramate	5-amino-2,5-dioxopentanoic acid		chebi:35910		cas	18465-19-5;	;beilstein	2354281;	;kegg	C00940;	;formula	C5H7NO4
chebi:98635				2-[(2R,4aR,12aR)-8-[[(3-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)Cl)CC(=O)OC	InChI=1S/C24H25ClN2O6/c1-27-19-8-7-17(12-22(28)31-2)33-21(19)13-32-20-9-6-16(11-18(20)24(27)30)26-23(29)14-4-3-5-15(25)10-14/h3-6,9-11,17,19,21H,7-8,12-13H2,1-2H3,(H,26,29)/t17-,19-,21+/m1/s1	472.919	C24H25ClN2O6	PZXWXIAUASIELU-QFUCXCTJSA-N				lincs	LSM-10014;	;formula	C24H25ClN2O6
chebi:127340				(6S,7S,8R)-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-7-(4-pyridin-4-ylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C21H23N3O4/c1-28-13-20(27)23-10-17-21(18(12-25)24(17)19(26)11-23)16-4-2-14(3-5-16)15-6-8-22-9-7-15/h2-9,17-18,21,25H,10-13H2,1H3/t17-,18+,21+/m1/s1	COCC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=NC=C4	C21H23N3O4	ZAUUIHFOYHZVES-LQWHRVPQSA-N	381.426				lincs	LSM-38899;	;formula	C21H23N3O4
chebi:71824				pennogenin		[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1(O)[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2	(3beta,25R)-spirost-5-en-3,17-diol	C27H42O4	InChI=1S/C27H42O4/c1-16-7-12-26(30-15-16)17(2)27(29)23(31-26)14-22-20-6-5-18-13-19(28)8-10-24(18,3)21(20)9-11-25(22,27)4/h5,16-17,19-23,28-29H,6-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1	430.62000	(25R)-spirost-5-ene-3beta,17-diol	SYYHBUHOUUETMI-WJOMMTHPSA-N		chebi:36836		reaxys	53988;	;formula	C27H42O4
chebi:3946				Cucurbitacin H		Cucurbitacin H	534.683	InChI=1S/C30H46O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,16-20,23,31-33,37-38H,10-14H2,1-8H3/t16-,17+,18-,19+,20?,23+,27+,28-,29+,30+/m1/s1	C30H46O8	CC(C)(O)C(O)CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	ABNDMUIXCBUBLO-REQJDAJISA-N				cas	751-96-2;	;kegg	C08799;	;knapsack	C00003688;	;formula	C30H46O8
chebi:126279				1-[(1R)-2-[cyclopentyl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-butanone		CCCC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5CCCC5	ILTDSSRDSAMYCJ-FQEVSTJZSA-N	439.548	C25H33N3O4	InChI=1S/C25H33N3O4/c1-3-6-21(30)27-13-25(14-27)15-28(24(31)16-7-4-5-8-16)20(12-29)23-22(25)18-10-9-17(32-2)11-19(18)26-23/h9-11,16,20,26,29H,3-8,12-15H2,1-2H3/t20-/m0/s1				lincs	LSM-37845;	;formula	C25H33N3O4
chebi:102613				LSM-13960		C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC	C25H35N3O6	XYLRKRISJMFHFX-HTFPWXHTSA-N	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20-,21+,22-/m1/s1	473.563		chebi:24995		lincs	LSM-13960;	;formula	C25H35N3O6
chebi:93580				N-[3-[(2,6-difluorophenyl)sulfonylamino]propyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide		InChI=1S/C17H18F2N2O6S2/c18-13-3-1-4-14(19)17(13)29(24,25)21-8-2-7-20-28(22,23)12-5-6-15-16(11-12)27-10-9-26-15/h1,3-6,11,20-21H,2,7-10H2	C1COC2=C(O1)C=CC(=C2)S(=O)(=O)NCCCNS(=O)(=O)C3=C(C=CC=C3F)F	PWGUCNUXQHYXPI-UHFFFAOYSA-N	C17H18F2N2O6S2	448.464		chebi:35358		lincs	LSM-4028;	;formula	C17H18F2N2O6S2
chebi:32429				cetoleate		(Z)-11-docosenoate	KJDZDTDNIULJBE-QXMHVHEDSA-M	cis-11-docosenoate	(11Z)-docos-11-enoate	C22H41O2	cis-Delta(11)-docosenoate	cetoleate anion	CCCCCCCCCC\\C=C/CCCCCCCCCC([O-])=O	(Z)-docos-11-enoate	InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/p-1/b12-11-	337.55970	docos-11c-enoate		chebi:2580	chebi:78076	chebi:59203	chebi:57560		formula	C22H41O2
chebi:98040				N-[(2S,4aR,12aS)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]pyrazine-2-carboxamide		C28H35N5O5	521.609	KUAQBUHJEIVZQC-QUURXOELSA-N	InChI=1S/C28H35N5O5/c1-33-23-9-8-20(14-26(34)31-15-18-5-3-2-4-6-18)38-25(23)17-37-24-10-7-19(13-21(24)28(33)36)32-27(35)22-16-29-11-12-30-22/h7,10-13,16,18,20,23,25H,2-6,8-9,14-15,17H2,1H3,(H,31,34)(H,32,35)/t20-,23+,25+/m0/s1	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=NC=CN=C4)CC(=O)NCC5CCCCC5		chebi:37622		lincs	LSM-9419;	;formula	C28H35N5O5
chebi:57999				1-carboxylatovinyl carboxylatophosphonate(3-)		C4H2O7P	InChI=1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)/p-3	1-carboxylatovinyl carboxylatophosphonate	193.02820	1-carboxylatovinyl carboxylatophosphonate trianion	1-carboxyvinyl carboxyphosphonate	[O-]C(=O)C(=C)OP([O-])(=O)C([O-])=O	[(1-carboxylatoethenyl)oxy](oxido)phosphinecarboxylate oxide	2-[(carboxylatophosphinato)oxy]prop-2-enoate	LPUFGTSGSICQBX-UHFFFAOYSA-K		chebi:28965		formula	C4H2O7P
chebi:73634				Phe-His		L-phenylalanyl-L-histidine	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O	C15H18N4O3	F-H	InChI=1S/C15H18N4O3/c16-12(6-10-4-2-1-3-5-10)14(20)19-13(15(21)22)7-11-8-17-9-18-11/h1-5,8-9,12-13H,6-7,16H2,(H,17,18)(H,19,20)(H,21,22)/t12-,13-/m0/s1	OHUXOEXBXPZKPT-STQMWFEESA-N	L-Phe-L-His	FH	302.32840		chebi:46761		hmdb	HMDB28997;	;reaxys	15760008;	;formula	C15H18N4O3
chebi:84509				2-all-trans-heptaprenylphenol		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1ccccc1O	570.93040	CEOQUICSVHNIPJ-CUHBLUQCSA-N	C41H62O	2-heptaprenylphenol	2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]phenol	2-all-trans-heptaprenylphenol	InChI=1S/C41H62O/c1-33(2)17-11-18-34(3)19-12-20-35(4)21-13-22-36(5)23-14-24-37(6)25-15-26-38(7)27-16-28-39(8)31-32-40-29-9-10-30-41(40)42/h9-10,17,19,21,23,25,27,29-31,42H,11-16,18,20,22,24,26,28,32H2,1-8H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-31+		chebi:1269		metacyc	CPD-9853;	;formula	C41H62O
chebi:119117				2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[oxo(propylamino)methyl]amino]-2-oxanyl]-N-(2-phenylethyl)acetamide		C20H31N3O4	UMDIUEAUIUREDG-KURKYZTESA-N	CCCNC(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CC(=O)NCCC2=CC=CC=C2	377.479	InChI=1S/C20H31N3O4/c1-2-11-22-20(26)23-17-9-8-16(27-18(17)14-24)13-19(25)21-12-10-15-6-4-3-5-7-15/h3-7,16-18,24H,2,8-14H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17-,18+/m1/s1				lincs	LSM-30566;	;formula	C20H31N3O4
chebi:82774				(R)-3,5-bisphosphonatomevalonate(5-)		DKXZSGIZFNWMLJ-ZCFIWIBFSA-I	(3R)-3-methyl-3,5-bis(phosphonatooxy)pentanoate	C6H9O10P2	303.07990	C[C@@](CCOP([O-])([O-])=O)(CC([O-])=O)OP([O-])([O-])=O	InChI=1S/C6H14O10P2/c1-6(4-5(7)8,16-18(12,13)14)2-3-15-17(9,10)11/h2-4H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14)/p-5/t6-/m1/s1	(R)-3,5-bisphosphomevalonate		chebi:35757		metacyc	MEVALONATE-DP;	;formula	C6H9O10P2;	;pmid	24914732
chebi:63444				viridiflorene		WGTRJVCFDUCKCM-FMKGYKFTSA-N	204.35110	[H][C@@]12[C@H](C)CCC1=C(C)CC[C@]1([H])[C@@]2([H])C1(C)C	(1aR,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydro-1H-cyclopropa[e]azulene	Leden	InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3/t10-,12-,13-,14-/m1/s1	viridiflorene	Ledene	C15H24				cas	21747-46-6;	;agr	IND44382769;	;reaxys	4799477;	;formula	C15H24;	;pmid	21227474	21818683	20734960
chebi:128683				LSM-40237		CN1C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC	InChI=1S/C29H35N3O5/c1-31-19-27-26(35-3)12-10-23(37-27)13-14-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23-,26-,27+/m0/s1	CIRYYAWURCKBQH-PHIRODEFSA-N	505.606	C29H35N3O5		chebi:24995		lincs	LSM-40237;	;formula	C29H35N3O5
chebi:26340				prostaglandins F		C5H8O2R2	100.11580	OC1C[C@@H](O)[C@H]([*])[C@H]1[*]	PGF		chebi:26333		formula	C5H8O2R2
chebi:31346				calcium sulfate		CaSO4	Calcium sulfate	Kalziumsulfat	136.14160	calcium sulfate	[Ca++].[O-]S([O-])(=O)=O	CaO4S	anhydrous gypsum	calcium sulphate	calcium sulfate, anhydrous	O4S.Ca	InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2	OSGAYBCDTDRGGQ-UHFFFAOYSA-L				cas	7778-18-9;	;kegg	C13194	D09201;	;formula	CaO4S	O4S.Ca
chebi:88446				DG(16:0/20:0/0:0)		(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl icosanoate	Diacylglycerol	Diglyceride	625.019	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])O	1-Palmitoyl-2-arachidonyl-sn-glycerol	RZKCYEISOFRALJ-QNGWXLTQSA-N	InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m0/s1	C39H76O5	DAG(36:0)	DAG(16:0/20:0)	Diacylglycerol(36:0)	Diacylglycerol(16:0/20:0)	DG(16:0/20:0)	DG(36:0)		chebi:18035		hmdb	HMDB07107;	;pmid	20671299;	;formula	C39H76O5;	;metacyc	DIACYLGLYCEROL
chebi:35899				crotonate		beta-methylacrylate	(E)-2-butenoate	LDHQCZJRKDOVOX-NSCUHMNNSA-M	[H]\\C(C)=C/C([O-])=O	3-methylacrylate	(2E)-but-2-enoate	(E)-crotonate	trans-2-butenoate	alpha-butenoate	alpha-crotonate	2-butenoate	85.08130	InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2+	trans-crotonate	(2E)-2-butenoate	beta-methacrylate	C4H5O2		chebi:36258		pmid	7387331	8867639;	;formula	C4H5O2;	;metacyc	CROTONATE
chebi:123671				3-cyclohexyl-1-[[(2R,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		NUQLUNTVVQHOLK-IECBHUPTSA-N	C26H42N4O4	InChI=1S/C26H42N4O4/c1-18-15-30(19(2)17-31)25(32)14-20-13-22(28(3)4)11-12-23(20)34-24(18)16-29(5)26(33)27-21-9-7-6-8-10-21/h11-13,18-19,21,24,31H,6-10,14-17H2,1-5H3,(H,27,33)/t18-,19-,24+/m1/s1	474.637	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO		chebi:23665		lincs	LSM-35113;	;formula	C26H42N4O4
chebi:43060				1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine		1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylsulfanyl)pyrimidine-2,4(1H,3H)-dione	HDMHBHNRWDNNCD-UHFFFAOYSA-N	308.35300	HMPTT	6-Hept	HEPT	1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE	Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O	1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine	1-[(2-hydroxyethoxy)methyl]-6-phenylthiothymine	InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)	C14H16N2O4S		chebi:15734	chebi:35683		cas	123027-56-5;	;pdbechem	HEF;	;reaxys	4271052;	;formula	C14H16N2O4S;	;pmid	17191775	1992136	1683214
chebi:53223				poly(ether) macromolecule		poly(ether)	polyethers	polyether	poly(ether)s		chebi:25698		formula	
chebi:126357				N,N-dimethyl-3-[4-[(1R,5S)-6-[[2-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzamide		InChI=1S/C28H28F3N3O/c1-33(2)27(35)21-8-5-7-20(14-21)18-10-12-19(13-11-18)26-24-15-32-16-25(26)34(24)17-22-6-3-4-9-23(22)28(29,30)31/h3-14,24-26,32H,15-17H2,1-2H3/t24-,25+,26?	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4CC5=CC=CC=C5C(F)(F)F	C28H28F3N3O	SJHRUEAMSBJBHH-IQCGEYIDSA-N	479.538				lincs	LSM-37922;	;formula	C28H28F3N3O
chebi:129337				LSM-40888		NYIRBEWLHVXNKD-ONTIZHBOSA-N	387.517	InChI=1S/C22H33N3O3/c1-3-5-17-6-8-18(9-7-17)22-19(23-20(22)16-26)14-25(4-2)21(27)15-24-10-12-28-13-11-24/h3,5-9,19-20,22-23,26H,4,10-16H2,1-2H3/t19-,20-,22-/m0/s1	C22H33N3O3	CCN(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C=CC)C(=O)CN3CCOCC3				lincs	LSM-40888;	;formula	C22H33N3O3
chebi:5316				Gentianamine		Gentianamine	205.210	InChI=1S/C11H11NO3/c1-2-7-3-12-4-9-10(7)8(5-13)6-15-11(9)14/h2-4,8,13H,1,5-6H2	C11H11NO3	OCC1COC(=O)c2cncc(C=C)c12	PGWRAJMYNMYBFM-UHFFFAOYSA-N				cas	22952-54-1;	;kegg	C09961;	;knapsack	C00001976;	;formula	C11H11NO3
chebi:17290		chebi:393	chebi:18748		(S)-3-hydroxybutyric acid		L-3-hydroxybutyric acid	(S)-beta-hydroxybutyric acid	(S)-3-hydroxybutyric acid	(3S)-3-hydroxybutyric acid	C[C@H](O)CC(O)=O	WHBMMWSBFZVSSR-VKHMYHEASA-N	104.10452	C4H8O3	L-(+)-3-hydroxybutyric acid	(+)-3-hydroxybutyric acid	(S)-3-Hydroxybutyric acid	(S)-3HB	(3S)-3-hydroxybutanoic acid	(S)-3-hydroxybutanoic acid	InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1		chebi:20067		beilstein	1720567;	;pdbechem	3HL;	;kegg	C03197;	;hmdb	HMDB00758;	;formula	C4H8O3;	;cas	6168-83-8;	;reaxys	1720567;	;pmid	18461320	19304817	17048218;	;metacyc	CPD-1843
chebi:92149				5-methyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]-1-piperazinyl]propyl]-1H-pyrimidine-2,4-dione		InChI=1S/C20H25F3N4O3/c1-15-13-24-19(29)27(18(15)28)8-4-7-25-9-11-26(12-10-25)16-5-2-3-6-17(16)30-14-20(21,22)23/h2-3,5-6,13H,4,7-12,14H2,1H3,(H,24,29)	426.433	C20H25F3N4O3	CC1=CNC(=O)N(C1=O)CCCN2CCN(CC2)C3=CC=CC=C3OCC(F)(F)F	RCOBWVAGWYRNHZ-UHFFFAOYSA-N				lincs	LSM-2172;	;formula	C20H25F3N4O3
chebi:111081				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C29H43N3O7S	MPJVZFHLUPPQBG-SXKDZKFMSA-N	InChI=1S/C29H43N3O7S/c1-20-18-32(21(2)19-33)29(34)26-16-23(31-40(35,36)25-12-10-24(37-5)11-13-25)9-14-27(26)39-22(3)8-6-7-15-38-28(20)17-30-4/h9-14,16,20-22,28,30-31,33H,6-8,15,17-19H2,1-5H3/t20-,21-,22+,28+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC	577.735		chebi:24995		lincs	LSM-22524;	;formula	C29H43N3O7S
chebi:104412				1-[(4R,7S,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea		InChI=1S/C28H35FN4O5/c1-17-14-33(26(34)19-8-9-19)18(2)16-38-24-11-10-22(13-23(24)27(35)32(3)15-25(17)37-4)31-28(36)30-21-7-5-6-20(29)12-21/h5-7,10-13,17-19,25H,8-9,14-16H2,1-4H3,(H2,30,31,36)/t17-,18+,25-/m0/s1	526.601	UCDDDGMWGBQWAH-ATLLOTDBSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4	C28H35FN4O5		chebi:24995		lincs	LSM-15776;	;formula	C28H35FN4O5
chebi:114057				LSM-25489		InChI=1S/C30H40N4O4/c1-21-18-34(22(2)20-35)29(36)26-16-24(15-14-23-10-6-4-7-11-23)17-31-28(26)38-27(21)19-33(3)30(37)32-25-12-8-5-9-13-25/h4,6-7,10-11,14-17,21-22,25,27,35H,5,8-9,12-13,18-20H2,1-3H3,(H,32,37)/t21-,22-,27+/m0/s1	C30H40N4O4	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)NC3CCCCC3)C=CC4=CC=CC=C4)[C@@H](C)CO	HITOKJYCRKZWGL-BCQCSXDESA-N	520.664				lincs	LSM-25489;	;formula	C30H40N4O4
chebi:39319				3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid		CC1(C)C(C=C(Cl)C(F)(F)F)C1C(O)=O	242.62241	InChI=1S/C9H10ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)	3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid	C9H10ClF3O2	SPVZAYWHHVLPBN-UHFFFAOYSA-N		chebi:25384		cas	74609-46-4;	;beilstein	1969652;	;reaxys	1969652;	;formula	C9H10ClF3O2
chebi:108137				2-[7-oxo-7-(3-phenyl-1-pyrrolidinyl)heptyl]isoindole-1,3-dione		C25H28N2O3	InChI=1S/C25H28N2O3/c28-23(26-17-15-20(18-26)19-10-4-3-5-11-19)14-6-1-2-9-16-27-24(29)21-12-7-8-13-22(21)25(27)30/h3-5,7-8,10-13,20H,1-2,6,9,14-18H2	C1CN(CC1C2=CC=CC=C2)C(=O)CCCCCCN3C(=O)C4=CC=CC=C4C3=O	404.502	OIIQPABANDREIT-UHFFFAOYSA-N				lincs	LSM-19514;	;formula	C25H28N2O3
chebi:118013				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide		498.636	InChI=1S/C27H34N2O5S/c1-20-7-10-24(11-8-20)35(32,33)28-25-12-9-23(34-26(25)19-30)18-27(31)29-15-13-22(14-16-29)17-21-5-3-2-4-6-21/h2-12,22-23,25-26,28,30H,13-19H2,1H3/t23-,25+,26-/m0/s1	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	BTASCBMIIFGVQJ-DMDYGQEQSA-N	C27H34N2O5S				lincs	LSM-29462;	;formula	C27H34N2O5S
chebi:113377				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		430.545	InChI=1S/C22H34N6O3/c1-17-12-27(18(2)15-29)22(30)5-4-10-28-20(11-24-25-28)16-31-21(17)14-26(3)13-19-6-8-23-9-7-19/h6-9,11,17-18,21,29H,4-5,10,12-16H2,1-3H3/t17-,18+,21+/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	C22H34N6O3	NJZPXWDDBMYIMJ-WAOWUJCRSA-N		chebi:24995		lincs	LSM-24787;	;formula	C22H34N6O3
chebi:69703				griffithane D		C1=C(C(=O)C=C(C1=O)CCCC=2C=C(C(O)=CC2)OC)OC	QMDYKPDQQKWJLM-UHFFFAOYSA-N	302.322	C17H18O5	InChI=1S/C17H18O5/c1-21-16-8-11(6-7-13(16)18)4-3-5-12-9-15(20)17(22-2)10-14(12)19/h6-10,18H,3-5H2,1-2H3	2-[3-(4-hydroxy-3-methoxyphenyl)propyl]-5-methoxycyclohexa-2,5-diene-1,4-dione		chebi:25235	chebi:132124		pmid	21919533;	;formula	C17H18O5
chebi:116198				N-[(4-tert-butylphenyl)methylideneamino]-2-pyridinecarboxamide		281.353	InChI=1S/C17H19N3O/c1-17(2,3)14-9-7-13(8-10-14)12-19-20-16(21)15-6-4-5-11-18-15/h4-12H,1-3H3,(H,20,21)	CC(C)(C)C1=CC=C(C=C1)C=NNC(=O)C2=CC=CC=N2	C17H19N3O	DSNAVLQCDUEVFB-UHFFFAOYSA-N		chebi:26420	chebi:33859		lincs	LSM-27654;	;formula	C17H19N3O
chebi:48505				ribitol				chebi:25899		
chebi:37546				D-altrarate(2-)		D-altrarate	C6H8O8	(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate	O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@H](O)C([O-])=O	DSLZVSRJTYRBFB-YCAKELIYSA-L	208.12292	InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3-,4-/m0/s1		chebi:37545		beilstein	6571108;	;formula	C6H8O8
chebi:97584				2-[(1R,3R,4aS,9aR)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		C26H33N3O6	YCZDHCVCWSKGTE-ZBYDKNLWSA-N	InChI=1S/C26H33N3O6/c1-29(2)14-25(32)28-17-8-9-22-19(10-17)20-11-18(34-23(15-30)26(20)35-22)12-24(31)27-13-16-6-4-5-7-21(16)33-3/h4-10,18,20,23,26,30H,11-15H2,1-3H3,(H,27,31)(H,28,32)/t18-,20+,23-,26-/m1/s1	483.558	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=C4OC		chebi:22475		lincs	LSM-8963;	;formula	C26H33N3O6
chebi:67120				4-nitrotoluene-2-sulfonic acid		5-nitro-o-toluenesulphonic acid	4-Nitro-2-toluenesulfonic acid	ZDTXQHVBLWYPHS-UHFFFAOYSA-N	Cc1ccc(cc1S(O)(=O)=O)[N+]([O-])=O	2-methyl-5-nitrobenzenesulphonic acid	5-Nitro-o-toluenesulfonic acid	C7H7NO5S	p-Nitrotoluene-o-sulfonic acid	p-nitrotoluol-o-sulfonic acid	5-nitro-2-methylbenzenesulphonic acid	InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)	217.19900	4-mitro-2-toluenesulphonic acid	5-Nitro-2-methylbenzenesulfonic acid	p-nitrotoluene-o-sulphonic acid	4-nitrotoluene-2-sulphonic acid	2-methyl-5-nitrobenzenesulfonic acid		chebi:33555		cas	121-03-9;	;beilstein	2216176;	;reaxys	2216176;	;formula	C7H7NO5S;	;pmid	1650428
chebi:46573				4'-O-phosphonoadenosin-5'-yl (3R)-4-(\{3-[(2-\{[(3,5-dihydroxyphenyl)acetyl]amino\}ethyl)amino]-3-oxopropyl\}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate		[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-4-({3-[(2-{[(3,5-DIHYDROXYPHENYL)ACETYL]AMINO}ETHYL)AMINO]-3-OXOPROPYL}AMINO)-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN DIPHOSPHATE	[H]Oc1c([H])c(O[H])c([H])c(c1[H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])O[P@](=O)(O[H])O[P@](=O)(O[H])OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c(nc([H])nc23)N([H])[H])[C@]([H])(O[H])[C@]1([H])OP(=O)(O[H])O[H]	MSJGSRHUBFYIJV-CECATXLMSA-N	900.61552	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-4-({3-[(2-{[(3,5-dihydroxyphenyl)acetyl]amino}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)	InChI=1S/C29H43N8O19P3/c1-29(2,24(43)27(44)33-4-3-19(40)31-5-6-32-20(41)9-15-7-16(38)10-17(39)8-15)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(42)28(54-18)37-14-36-21-25(30)34-13-35-26(21)37/h7-8,10,13-14,18,22-24,28,38-39,42-43H,3-6,9,11-12H2,1-2H3,(H,31,40)(H,32,41)(H,33,44)(H,48,49)(H,50,51)(H2,30,34,35)(H2,45,46,47)/t18-,22-,23-,24+,28-/m1/s1	C29H43N8O19P3				pdbechem	YE1;	;formula	C29H43N8O19P3
chebi:76658				(2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA		C53H86N7O17P3S	(2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-coenzyme A	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1218.27300	InChI=1S/C53H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,32-33,40-42,46-48,52,63-64H,4,7,10,13,16,19-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/b6-5-,9-8-,12-11-,15-14-,18-17-,33-32+/t42-,46-,47-,48+,52-/m1/s1	NROCEZUQNQCDIT-HAZLEPNUSA-N	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,17Z,20Z,23Z,26Z,29Z)-dotriaconta-2,17,20,23,26,29-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:61910	chebi:51006		formula	C53H86N7O17P3S
chebi:52930				ToTo-3(4+)		2,2'-{[4,8-bis(dimethyliminio)undecane-1,11-diyl]bis[quinolin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzothiazol-3-ium)	[H]C(=Cc1cc[n+](CCCC(CCCC(CCC[n+]2ccc(C([H])=CC([H])=C3Sc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12)C([H])=C1Sc2ccccc2N1C	1,1'-[4,8-bis(dimethyliminio)undecane-1,11-diyl]bis{4-[3-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]quinolinium}	ToTo-3 tetracation	C55H62N6S2	InChI=1S/C55H62N6S2/c1-56(2)44(24-18-38-60-40-36-42(46-26-7-9-28-48(46)60)20-15-34-54-58(5)50-30-11-13-32-52(50)62-54)22-17-23-45(57(3)4)25-19-39-61-41-37-43(47-27-8-10-29-49(47)61)21-16-35-55-59(6)51-31-12-14-33-53(51)63-55/h7-16,20-21,26-37,40-41H,17-19,22-25,38-39H2,1-6H3/q+4	IXZUKZCSVKLTKA-UHFFFAOYSA-N	871.25100	ToTo-3 cation				formula	C55H62N6S2
chebi:107229				4-phenyl-N-(3-pyridinyl)-2-thiazolamine		253.324	C14H11N3S	C1=CC=C(C=C1)C2=CSC(=N2)NC3=CN=CC=C3	InChI=1S/C14H11N3S/c1-2-5-11(6-3-1)13-10-18-14(17-13)16-12-7-4-8-15-9-12/h1-10H,(H,16,17)	HNBKFOKGRVAMQI-UHFFFAOYSA-N				lincs	LSM-18583;	;formula	C14H11N3S
chebi:25408				monoterpene ketone		monoterpene ketones		chebi:26872		formula	
chebi:115837				2-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		IZVZICFLHPWRDR-GLJUWKHASA-N	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C	393.478	C20H31N3O5	InChI=1S/C20H31N3O5/c1-13-9-21-14(2)11-28-17-8-15(22-19(24)12-26-4)6-7-16(17)20(25)23(3)10-18(13)27-5/h6-8,13-14,18,21H,9-12H2,1-5H3,(H,22,24)/t13-,14+,18+/m1/s1		chebi:24995		lincs	LSM-27294;	;formula	C20H31N3O5
chebi:125089				(1S,5R)-3-[(3-fluorophenyl)methyl]-7-[4-(2-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		KQECXYVMHINSBB-HCGNOCCLSA-N	C25H25FN2O	InChI=1S/C25H25FN2O/c1-29-24-8-3-2-7-21(24)18-9-11-19(12-10-18)25-22-15-28(16-23(25)27-22)14-17-5-4-6-20(26)13-17/h2-13,22-23,25,27H,14-16H2,1H3/t22-,23+,25?	388.478	COC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=CC(=CC=C5)F				lincs	LSM-36551;	;formula	C25H25FN2O
chebi:113881				(2S,3S)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C32H37N3O4/c1-22-18-35(23(2)21-36)32(38)29-16-26(11-10-24(3)37)17-33-31(29)39-30(22)20-34(4)19-25-12-14-28(15-13-25)27-8-6-5-7-9-27/h5-9,12-17,22-24,30,36-37H,18-21H2,1-4H3/t22-,23+,24-,30+/m0/s1	KSFWKEJSKQZBOG-WUBQMYJQSA-N	527.655	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	C32H37N3O4				lincs	LSM-25313;	;formula	C32H37N3O4
chebi:66697				5-methoxy-8-(2'-hydroxy-3'-buthoxy-3'-methylbutyloxy)psoralen		C21H26O7	390.42690	9-{[(2R)-3-butoxy-2-hydroxy-3-methylbutyl]oxy}-4-methoxy-7H-furo[3,2-g]chromen-7-one	CCCCOC(C)(C)[C@H](O)COc1c2occc2c(OC)c2ccc(=O)oc12	InChI=1S/C21H26O7/c1-5-6-10-27-21(2,3)15(22)12-26-20-18-14(9-11-25-18)17(24-4)13-7-8-16(23)28-19(13)20/h7-9,11,15,22H,5-6,10,12H2,1-4H3/t15-/m1/s1	HYFWQORTIZQRLZ-OAHLLOKOSA-N		chebi:35618	chebi:35681		pmid	18481018;	;formula	C21H26O7
chebi:2247				7,8-diaminononanoic acid		7,8-DAP	188.26738	CC(N)C(N)CCCCCC(O)=O	DAP	DAPA	7,8-Diaminononanoate	InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)	7,8-diaminononanoic acid	7,8-diaminopelargonic acid	C9H20N2O2	7,8-DAPA	KCEGBPIYGIWCDH-UHFFFAOYSA-N		chebi:59650	chebi:52448		beilstein	1767544;	;kegg	C01037;	;formula	C9H20N2O2;	;cas	21738-21-6;	;pmid	19345718	15937974;	;knapsack	C00000759
chebi:35453				5-dehydro-4-deoxy-D-glucarate(1-)		hydrogen 3-deoxy-L-threo-hex-2-ulosarate	C6H7O7	QUURPCHWPQNNGL-ZAFYKAAXSA-M	191.11560	InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-1/t2-,4+/m0/s1	[H+].O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O		chebi:35695		formula	C6H7O7
chebi:69512				1,3-dihydroxy-6-methoxy-2-methyl-9,10-anthraquinone		C16H12O5	284.26350	COc1ccc2C(=O)c3c(O)c(C)c(O)cc3C(=O)c2c1	InChI=1S/C16H12O5/c1-7-12(17)6-11-13(14(7)18)16(20)9-4-3-8(21-2)5-10(9)15(11)19/h3-6,17-18H,1-2H3	1,3-dihydroxy-6-methoxy-2-methylanthracene-9,10-dione	MSRATKAMEVGQNE-UHFFFAOYSA-N		chebi:35618	chebi:37484		reaxys	22020805;	;formula	C16H12O5;	;pmid	21973054
chebi:132499				fatty acid 16:3		C(=O)(O)*	free fatty acid 16:3	C16H26O2	45.017	FA 16:3		chebi:35366		formula	C16H26O2
chebi:83201				desferrialbomycin epsilon		deferrialbomycin epsilon	N5-acetyl-N5-hydroxy-L-ornithyl-N5-acetyl-N5-hydroxy-L-ornithyl-N5-acetyl-N5-hydroxy-L-ornithyl-L-seryl-(3S)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(4-imino-3-methyl-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrothiophen-2-yl]-D-serine	C36H59N11O17S	CC(=O)N(O)CCC[C@H](N)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)[C@H]1S[C@H]([C@H](O)[C@H]1O)n1ccc(=N)n(C)c1=O)C(O)=O	949.98200	FUYMILUSQAKDKG-RREKCFDTSA-N	InChI=1S/C36H59N11O17S/c1-17(49)45(62)12-5-8-20(37)30(55)39-21(9-6-13-46(63)18(2)50)31(56)40-22(10-7-14-47(64)19(3)51)32(57)41-23(16-48)33(58)42-25(35(59)60)26(52)29-27(53)28(54)34(65-29)44-15-11-24(38)43(4)36(44)61/h11,15,20-23,25-29,34,38,48,52-54,62-64H,5-10,12-14,16,37H2,1-4H3,(H,39,55)(H,40,56)(H,41,57)(H,42,58)(H,59,60)/t20-,21-,22-,23-,25+,26-,27+,28+,29+,34+/m0/s1		chebi:83198		reaxys	5230031;	;formula	C36H59N11O17S
chebi:80926				Thelepin		OCc1cc2CC3(Oc2c(Br)c1)C=C(Br)C(=O)C(Br)=C3	InChI=1S/C14H9Br3O3/c15-9-2-7(6-18)1-8-3-14(20-13(8)9)4-10(16)12(19)11(17)5-14/h1-2,4-5,18H,3,6H2	464.93100	C14H9Br3O3	LNKWAVLAOSVMOE-UHFFFAOYSA-N				cas	52498-93-8;	;kegg	C17100;	;formula	C14H9Br3O3
chebi:121055				5-(2-furanylmethylamino)-2-(4-methoxyphenyl)-4-oxazolecarbonitrile		COC1=CC=C(C=C1)C2=NC(=C(O2)NCC3=CC=CO3)C#N	295.293	FSLQMTMAJRMVOR-UHFFFAOYSA-N	C16H13N3O3	InChI=1S/C16H13N3O3/c1-20-12-6-4-11(5-7-12)15-19-14(9-17)16(22-15)18-10-13-3-2-8-21-13/h2-8,18H,10H2,1H3				lincs	LSM-32498;	;formula	C16H13N3O3
chebi:80466				Pelargonidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)		InChI=1S/C36H36O17/c37-14-25-28(42)30(44)32(46)36(52-25)51-24-13-21-22(49-34(24)17-4-8-19(39)9-5-17)11-20(40)12-23(21)50-35-33(47)31(45)29(43)26(53-35)15-48-27(41)10-3-16-1-6-18(38)7-2-16/h1-13,25-26,28-33,35-37,42-47H,14-15H2,(H2-,38,39,40,41)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1	GBDTYZCMNRLPES-AQAMAIGXSA-O	741.66880	C36H37O17	OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O		chebi:71583		kegg	C16349;	;formula	C36H37O17
chebi:121259				N-(3-cyano-2-thiophenyl)-2-[4-(2,5-dimethylphenyl)sulfonyl-1-piperazinyl]acetamide		InChI=1S/C19H22N4O3S2/c1-14-3-4-15(2)17(11-14)28(25,26)23-8-6-22(7-9-23)13-18(24)21-19-16(12-20)5-10-27-19/h3-5,10-11H,6-9,13H2,1-2H3,(H,21,24)	418.536	CC1=CC(=C(C=C1)C)S(=O)(=O)N2CCN(CC2)CC(=O)NC3=C(C=CS3)C#N	C19H22N4O3S2	LKSOXZFPPRSRAO-UHFFFAOYSA-N		chebi:22475		lincs	LSM-32702;	;formula	C19H22N4O3S2
chebi:43129				(+)-6a-hydroxymaackiain		(+)-6a-hydroxymaackiain	O-demethylpisatin	(6aR,12aR)-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromene-3,6a(12aH)-diol	GLMPLZUBQDAZEN-CVEARBPZSA-N	[H][C@]12Oc3cc4OCOc4cc3[C@@]1(O)COc1cc(O)ccc21	(+)-O-demethylpisatin	InChI=1S/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2/t15-,16+/m1/s1	C16H12O6	300.26290		chebi:26377	chebi:26878		pdbechem	HMK;	;kegg	C16230;	;formula	C16H12O6;	;lipid_maps_instance	LMPK12070133;	;reaxys	6982403;	;pmid	17707445	22985693;	;knapsack	C00009677;	;metacyc	CPD-3942
chebi:105070				1,3-dimethyl-6-(4-morpholinylsulfonyl)quinazoline-2,4-dione		SYHOKENSBZCPDV-UHFFFAOYSA-N	339.369	CN1C2=C(C=C(C=C2)S(=O)(=O)N3CCOCC3)C(=O)N(C1=O)C	InChI=1S/C14H17N3O5S/c1-15-12-4-3-10(9-11(12)13(18)16(2)14(15)19)23(20,21)17-5-7-22-8-6-17/h3-4,9H,5-8H2,1-2H3	C14H17N3O5S				lincs	LSM-16433;	;formula	C14H17N3O5S
chebi:116744				2-chloro-5-[[1-oxo-2-[(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)thio]ethyl]amino]benzoic acid		C16H11ClN4O3S2	InChI=1S/C16H11ClN4O3S2/c17-12-2-1-10(7-11(12)15(23)24)19-13(22)8-25-16-21-20-14(26-16)9-3-5-18-6-4-9/h1-7H,8H2,(H,19,22)(H,23,24)	IPWPZEUDOVPHLI-UHFFFAOYSA-N	406.869	C1=CC(=C(C=C1NC(=O)CSC2=NN=C(S2)C3=CC=NC=C3)C(=O)O)Cl		chebi:48470		lincs	LSM-28196;	;formula	C16H11ClN4O3S2
chebi:62289				N-acetyl-beta-neuraminamide		C11H20N2O8	InChI=1S/C11H20N2O8/c1-4(15)13-7-5(16)2-11(20,10(12)19)21-9(7)8(18)6(17)3-14/h5-9,14,16-18,20H,2-3H2,1H3,(H2,12,19)(H,13,15)/t5-,6+,7+,8+,9+,11-/m0/s1	308.28510	PKSULYZGXFBQIQ-PFQGKNLYSA-N	5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonamide	[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(N)=O)[C@H](O)[C@H](O)CO		chebi:62288		reaxys	15854426;	;formula	C11H20N2O8
chebi:79237				bhas#34		3R-hydroxy-18R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-nonadecanoic acid	C[C@H](CCCCCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	InChI=1S/C25H48O7/c1-19(31-25-23(28)18-22(27)20(2)32-25)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(26)17-24(29)30/h19-23,25-28H,3-18H2,1-2H3,(H,29,30)/t19-,20+,21-,22-,23-,25-/m1/s1	(3R,18R)-18-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxynonadecanoic acid	C25H48O7	460.64440	PRXKHETUIWVNNB-MYSWHGEBSA-N		chebi:61355	chebi:25384		smid	bhas%2334%0D;	;cas	1355682-66-4;	;pmid	22239548;	;formula	C25H48O7;	;reaxys	22233502
chebi:110005				LSM-21432		CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)CC3=CC4=C(C=C3)OCO4)C)[C@@H](C)CO	RIYOKFYBASFFQM-XFAGBWLFSA-N	InChI=1S/C26H33N3O5/c1-5-6-19-9-21-25(27-11-19)34-24(17(2)12-29(26(21)31)18(3)15-30)14-28(4)13-20-7-8-22-23(10-20)33-16-32-22/h5-11,17-18,24,30H,12-16H2,1-4H3/t17-,18-,24-/m0/s1	467.558	C26H33N3O5				lincs	LSM-21432;	;formula	C26H33N3O5
chebi:109717				2-(4-chlorophenyl)-N-(pyridin-4-ylmethylideneamino)acetamide		C14H12ClN3O	C1=CC(=CC=C1CC(=O)NN=CC2=CC=NC=C2)Cl	InChI=1S/C14H12ClN3O/c15-13-3-1-11(2-4-13)9-14(19)18-17-10-12-5-7-16-8-6-12/h1-8,10H,9H2,(H,18,19)	LOZBKDDHVYZBMU-UHFFFAOYSA-N	273.718		chebi:22160		lincs	LSM-21145;	;formula	C14H12ClN3O
chebi:103640				1-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		492.652	InChI=1S/C26H44N4O5/c1-17(2)28-26(33)29-21-10-11-23-22(13-21)25(32)30(19(4)16-31)15-18(3)24(14-27-6)34-12-8-7-9-20(5)35-23/h10-11,13,17-20,24,27,31H,7-9,12,14-16H2,1-6H3,(H2,28,29,33)/t18-,19+,20+,24-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CNC	C26H44N4O5	DGSOXKKLHVIDDH-SMOZNVCYSA-N		chebi:24995		lincs	LSM-14984;	;formula	C26H44N4O5
chebi:59780				cyclic hemiketal		cyclic hemiketals		chebi:59772	chebi:38131		
chebi:17177		chebi:23255	chebi:13996	chebi:3714	chebi:23254		cinnamyl alcohol		3-phenylprop-2-en-1-ol	Zimtalcohol	OCC=Cc1ccccc1	Cinnamyl alcohol	OOCCDEMITAIZTP-UHFFFAOYSA-N	3-Phenyl-2-propen-1-ol	Styrylcarbinol	cinnamyl alcohol	C9H10O	InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2	134.17510	3-phenyl-2-propen-1-ol		chebi:15734		pmid	23421457	24190481;	;beilstein	1903999;	;kegg	C02394;	;hmdb	HMDB29697;	;gmelin	27238;	;formula	C9H10O;	;cas	104-54-1;	;wikipedia	Cinnamyl_alcohol;	;reaxys	1903999;	;knapsack	C00042390;	;metacyc	CINNAMYL-ALC
chebi:36075		chebi:26328	chebi:8518		prostaglandin F3alpha		(5Z,13E,15S,17Z)-9alpha,11alpha,15-trihydroxyprosta-5,13,17-trien-1-oic acid	C20H32O5	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1	CC\\C=C/C[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O	352.46508	SAKGBZWJAIABSY-SAMSIYEGSA-N	PGF3alpha	Prostaglandin F3alpha		chebi:36066		cas	745-64-2;	;kegg	C06476;	;formula	C20H32O5;	;lipid_maps_instance	LMFA03010138
chebi:50836				zinc oxide nanoparticle		ZnO		chebi:36560		formula	ZnO
chebi:3478		chebi:472656		cefaclor		Cephaclor	7beta-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-3,4-didehydrocepham-4-carboxylic acid	(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	367.80700	InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1	C15H14ClN3O4S	3-Chloro-7-D-(2-phenylglycinamido)-3-cephem-4-carboxylic acid	Cefaclor anhydrous	Cefaclor	cefaclor	[H][C@]12SCC(Cl)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O	cefaclorum	CCL	QYIYFLOTGYLRGG-GPCCPHFNSA-N		chebi:23066		wikipedia	Cefaclor;	;cas	53994-73-3;	;lincs	LSM-5368;	;kegg	D00256	C06877;	;hmdb	HMDB14971;	;formula	C15H14ClN3O4S	367.80700;	;drugbank	DB00833;	;beilstein	3632473;	;patent	DE2408698	US3925372;	;pmid	12569987	11963587	18969055	10930630	10230635	15812119	12485718;	;reaxys	3632473
chebi:107278				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyphenyl)-2-propenamide		C18H17NO4	InChI=1S/C18H17NO4/c1-21-15-5-3-2-4-13(15)6-9-18(20)19-14-7-8-16-17(12-14)23-11-10-22-16/h2-9,12H,10-11H2,1H3,(H,19,20)	COC1=CC=CC=C1C=CC(=O)NC2=CC3=C(C=C2)OCCO3	311.333	MEOGKJOTLWVCRS-UHFFFAOYSA-N		chebi:24689		lincs	LSM-18632;	;formula	C18H17NO4
chebi:122264				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3CCC3	DRBUEWBLJCFPHK-JEDBISTDSA-N	InChI=1S/C21H28N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,10-11,14,16-19,24H,5,8-9,12-13H2,1H3,(H,22,25)(H,23,26)/t14-,17+,18+,19+/m0/s1	372.459	C21H28N2O4				lincs	LSM-33707;	;formula	C21H28N2O4
chebi:52948				YoYo-3(4+)		2,2'-{[3,7-bis(dimethyliminio)nonane-1,9-diyl]bis[quinolin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzoxazol-3-ium)	InChI=1S/C53H58N6O2/c1-54(2)42(34-38-58-36-32-40(44-22-7-9-24-46(44)58)18-15-30-52-56(5)48-26-11-13-28-50(48)60-52)20-17-21-43(55(3)4)35-39-59-37-33-41(45-23-8-10-25-47(45)59)19-16-31-53-57(6)49-27-12-14-29-51(49)61-53/h7-16,18-19,22-33,36-37H,17,20-21,34-35,38-39H2,1-6H3/q+4	YoYo-3 cation	YoYo-3 tetracation	ZLOWWSOJELERQH-UHFFFAOYSA-N	1,1'-[3,7-bis(dimethyliminio)nonane-1,9-diyl]bis{4-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]quinolinium}	811.06660	C53H58N6O2	[H]C(=CC([H])=C1Oc2ccccc2N1C)c1cc[n+](CCC(CCCC(CC[n+]2ccc(C([H])=CC([H])=C3Oc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12				formula	C53H58N6O2
chebi:27642		chebi:6860	chebi:25261	chebi:59027		methyl tert-butyl ether		Methyl t-butyl ether	tert-Butyl methyl ether	Methyl 1,1-dimethylethyl ether	COC(C)(C)C	MTBE	tert-butyl methyl ether	2-Methyl-2-methoxypropane	Methyl tert-butyl ether	Methyl tertiary-butyl ether	88.14820	InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3	BZLVMXJERCGZMT-UHFFFAOYSA-N	C5H12O	2-Methoxy-2-methylpropane	t-Butyl methyl ether	tert-C4H9OCH3		chebi:25698		wikipedia	MTBE;	;beilstein	1730942;	;kegg	C11344;	;formula	C5H12O;	;gmelin	773738;	;cas	1634-04-4;	;pmid	21315889	19201538	21482276	21227585	21330701	21780613	21131048	21782339	9472332	21130999	21644118	21044818	21112690	21684239	21072404;	;reaxys	1730942
chebi:66944				2,6-dihydroxypseudooxynicotinium(1+)		2,6-dihydroxypseudooxynicotine	C10H15N2O3	C[NH2+]CCCC(=O)c1ccc(O)nc1O	JJJLAXLRPLCXNT-UHFFFAOYSA-O	4-(2,6-dihydroxypyridin-3-yl)-N-methyl-4-oxobutan-1-aminium	InChI=1S/C10H14N2O3/c1-11-6-2-3-8(13)7-4-5-9(14)12-10(7)15/h4-5,11H,2-3,6H2,1H3,(H2,12,14,15)/p+1	211.23770				metacyc	CPD-113;	;formula	C10H15N2O3
chebi:67524				archazolid E		JOMXBNJRLRZHRP-OUEDXNQNSA-N	CNC(=O)O[C@@H](CC(C)C)c1nc(cs1)[C@H]1OC(=O)\\C(C)=C\\C\\C(C)=C\\[C@@H](O)[C@@H](C)\\C=C(C)/C=C(C)\\C=C\\[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)[C@H](OC)\\C(C)=C\\C=C\\[C@@H]1C	archazolid A-15-O-beta-D-glucopyranoside	InChI=1S/C48H72N2O12S/c1-26(2)20-38(61-48(57)49-11)45-50-35(25-63-45)44-31(7)15-13-14-30(6)43(58-12)34(10)37(59-47-42(55)41(54)40(53)39(24-51)60-47)19-17-27(3)21-29(5)22-33(9)36(52)23-28(4)16-18-32(8)46(56)62-44/h13-15,17-19,21-23,25-26,31,33-34,36-44,47,51-55H,16,20,24H2,1-12H3,(H,49,57)/b15-13+,19-17+,27-21-,28-23+,29-22-,30-14+,32-18+/t31-,33-,34-,36+,37+,38-,39+,40+,41-,42+,43+,44-,47+/m0/s1	C48H72N2O12S	901.15600		chebi:25106		pmid	21513292;	;formula	C48H72N2O12S
chebi:75217				1-O-octadecyl-2-acetyl-sn-glycero-3-phosphocholine		Blood platelet-activating factor	PC(O-18:0/2:0)	phosphatidylcholine (O-18:0/2:0)	1-O-octadecyl-2-acetyl-sn-glycero-3-phosphocholine	ZXCIEWBDUAPBJF-MUUNZHRXSA-N	CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O	(2RR)-2-acetoxy-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	1-O-Stearyl-2-acetyl-sn-glyceryl-3-phosphorylcholine	Platelet-activating factor	C28H58NO7P	551.73640	1-O-Octadecyl-platelet-activating factor	InChI=1S/C28H58NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h28H,6-26H2,1-5H3/t28-/m1/s1	1-0-octadecyl 2-0-acetyl sn-glycero-3-phosphorylcholine		chebi:36702		cas	74389-69-8;	;reaxys	5364572;	;formula	C28H58NO7P;	;lipid_maps_instance	LMGP01020094
chebi:89222				DG(18:1(9Z)/20:2(11Z,14Z)/0:0)		Diacylglycerol(18:1n9/20:2n6)	1-Oleoyl-2-eicosadienoyl-sn-glycerol	Diacylglycerol	Diglyceride	DAG(18:1w9/20:2w6)	DG(18:1n9/20:2n6)	C41H74O5	Diacylglycerol(18:1/20:2)	DG(18:1w9/20:2w6)	Diacylglycerol(18:1w9/20:2w6)	647.025	ADXAWIIUCSQOAS-SMJOZILHSA-N	InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21,39,42H,3-10,12,14-16,20,22-38H2,1-2H3/b13-11-,19-17-,21-18-/t39-/m0/s1	DAG(18:1/20:2)	DAG(18:1n9/20:2n6)	Diacylglycerol(38:3)	(2S)-1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (11Z,14Z)-icosa-11,14-dienoate	DAG(38:3)	DG(18:1/20:2)	DG(38:3)	O(C[C@](CO)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])C(CCCCCCC/C=C\\CCCCCCCC)=O		chebi:18035		hmdb	HMDB07225;	;pmid	20671299;	;formula	C41H74O5
chebi:131504				PD 168393		C(C=C)(=O)NC1=CC2=C(N=CN=C2C=C1)NC=3C=C(C=CC3)Br	HTUBKQUPEREOGA-UHFFFAOYSA-N	PD-168393	InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)	PD168393	N-[4-(3-bromoanilino)quinazolin-6-yl]prop-2-enamide	C17H13BrN4O	4-[(3-bromophenyl)amino]-6-acrylamidoquinazoline	369.215		chebi:22216		cas	194423-15-9;	;pmid	26486084	26883518	24818668	25780091	24708754	25514049	25238247;	;formula	C17H13BrN4O;	;reaxys	8341355
chebi:130067				1-[[(2R,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		484.589	C26H36N4O5	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO	WPUIFJYVSOAUNQ-YTZAWJCFSA-N	InChI=1S/C26H36N4O5/c1-17-14-30(18(2)16-31)25(32)22-13-20(28(3)4)9-12-23(22)35-24(17)15-29(5)26(33)27-19-7-10-21(34-6)11-8-19/h7-13,17-18,24,31H,14-16H2,1-6H3,(H,27,33)/t17-,18+,24+/m1/s1				lincs	LSM-41618;	;formula	C26H36N4O5
chebi:125922				(2S)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol		BFTPGHPTOTYTCQ-ZZQRAECTSA-N	InChI=1S/C25H36N2O3/c1-19(29)4-5-20-6-8-22(9-7-20)25-23-17-26(16-21-10-14-30-15-11-21)12-2-3-13-27(23)24(25)18-28/h6-9,19,21,23-25,28-29H,2-3,10-18H2,1H3/t19-,23+,24-,25+/m0/s1	412.566	C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CCOCC4)O	C25H36N2O3				lincs	LSM-37489;	;formula	C25H36N2O3
chebi:121372				N-[1-[4-(1-imidazolyl)phenyl]ethylideneamino]-2-(4-methyl-2-propan-2-ylphenoxy)acetamide		IIGUMTCBYXZMRP-UHFFFAOYSA-N	CC1=CC(=C(C=C1)OCC(=O)NN=C(C)C2=CC=C(C=C2)N3C=CN=C3)C(C)C	InChI=1S/C23H26N4O2/c1-16(2)21-13-17(3)5-10-22(21)29-14-23(28)26-25-18(4)19-6-8-20(9-7-19)27-12-11-24-15-27/h5-13,15-16H,14H2,1-4H3,(H,26,28)	390.479	C23H26N4O2				lincs	LSM-32815;	;formula	C23H26N4O2
chebi:52729				Eu(tta)3DEADIT		C51H36EuF9N8O6S3	{4-[4,6-di(1H-indazol-1-yl-kappaN(2))-1,3,5-triazin-2-yl-kappaN(5)]-N,N-diethylaniline}{tris[4,4,4-trifluoro-3-(hydroxy-kappaO)-1-(thiophen-2-yl)but-2-en-1-onato-kappaO]}europium	CCN(CC)c1ccc(cc1)-c1nc([nH]c(n1)-n1[nH]cc2ccccc12)-n1[nH]cc2ccccc12.FC(F)(F)C(\\O[Eu](O\\C(=C/C(=O)c1cccs1)C(F)(F)F)O\\C(=C/C(=O)c1cccs1)C(F)(F)F)=C\\C(=O)c1cccs1	1276.02600				formula	C51H36EuF9N8O6S3
chebi:61511				N-acetyl-L-2-aminoadipate semialdehyde		186.18520	[H]C(=O)CCC[C@H](NC(C)=O)C([O-])=O	InChI=1S/C8H13NO4/c1-6(11)9-7(8(12)13)4-2-3-5-10/h5,7H,2-4H2,1H3,(H,9,11)(H,12,13)/p-1/t7-/m0/s1	CRVYRJLIQHSUOQ-ZETCQYMHSA-M	N-acetyl-L-2-aminoadipate semialdehyde	N(2)-acetyl-alpha-aminoadipate semialdehyde	C8H12NO4	(2S)-2-acetamido-6-oxohexanoate	N(2)-acetyl-L-aminoadipate semialdehyde		chebi:59874		metacyc	N-ACETYL-AAA-SEMIALDEHYDE;	;formula	C8H12NO4
chebi:57383				linoleoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z)-octadeca-9,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	1025.93300	YECLLIMZHNYFCK-RRNJGNTNSA-J	(9Z,12Z)-octadecadienoyl-CoA	InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C39H62N7O17P3S		chebi:77330		formula	C39H62N7O17P3S
chebi:85630				(Kdo)2-lipid A 1-diphosphate		InChI=1S/C110H203N2O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)144-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)148-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)143-91(122)67-61-55-49-43-36-30-24-18-12-6)105(146-88(102(104)152-155(133,134)135)78-142-109(107(129)130)74-86(98(127)101(150-109)85(119)76-114)149-110(108(131)132)73-83(117)97(126)100(151-110)84(118)75-113)141-77-87-99(128)103(147-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(145-87)153-157(139,140)154-156(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H,139,140)(H2,133,134,135)(H2,136,137,138)/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1	2318.69830	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-1-O-[hydroxy(phosphonooxy)phosphoryl]-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-alpha-D-glucopyranose	C110H203N2O42P3	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O	FEIRMQZKCHCJCZ-OIPVZEHTSA-N	alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-lipid A 1-diphosphate		chebi:25051	chebi:87659	chebi:87691		metacyc	CPD-17530;	;formula	C110H203N2O42P3
chebi:27572		chebi:193	chebi:18556		(3-Arylcarbonyl)-alanine		(3-Arylcarbonyl)-alanine	(3-arylcarbonyl)-alanine	C10H11NO3				kegg	C03450;	;formula	C10H11NO3
chebi:6385				Lathodoratin		SCZKCXUGDWJJGV-UHFFFAOYSA-N	CCc1coc2cc(O)cc(O)c2c1=O	Lathodoratin	206.195	C11H10O4	InChI=1S/C11H10O4/c1-2-6-5-15-9-4-7(12)3-8(13)10(9)11(6)14/h3-5,12-13H,2H2,1H3				cas	76693-50-0;	;kegg	C09012;	;knapsack	C00002433;	;formula	C11H10O4
chebi:104103				4-[2-(2,3-dimethoxyphenyl)ethenyl]pyridine		HEWDNEROQMJEKI-UHFFFAOYSA-N	InChI=1S/C15H15NO2/c1-17-14-5-3-4-13(15(14)18-2)7-6-12-8-10-16-11-9-12/h3-11H,1-2H3	C15H15NO2	COC1=CC=CC(=C1OC)C=CC2=CC=NC=C2	241.286		chebi:51681		lincs	LSM-15461;	;formula	C15H15NO2
chebi:88694				5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide		C18H22O10	CISWUCBSWWHCJB-WWHSGRCBSA-N	(2R,3R,4R,6S)-3,4,6-trihydroxy-5-{2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid	InChI=1S/C18H22O10/c1-25-11-7-8(6-9-3-5-12(19)26-9)2-4-10(11)27-16-14(21)13(20)15(17(22)23)28-18(16)24/h2,4,7,9,13-16,18,20-21,24H,3,5-6H2,1H3,(H,22,23)/t9?,13-,14-,15-,16?,18+/m1/s1	C=1C(=CC(=C(C1)OC2[C@@H](O)O[C@H]([C@@H]([C@H]2O)O)C(O)=O)OC)CC3CCC(O3)=O	398.362		chebi:63436		hmdb	HMDB59988;	;pmid	22827565;	;formula	C18H22O10
chebi:96189				N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide		583.722	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@H](C)CO	GOIFBKSVWMRRGJ-MRJKTFCFSA-N	InChI=1S/C29H33N3O6S2/c1-21-5-10-26(11-6-21)39(34,35)31(4)19-28-22(2)18-32(23(3)20-33)40(36,37)29-12-9-25(17-27(29)38-28)8-7-24-13-15-30-16-14-24/h5-6,9-17,22-23,28,33H,18-20H2,1-4H3/t22-,23-,28+/m1/s1	C29H33N3O6S2		chebi:35358		lincs	LSM-7568;	;formula	C29H33N3O6S2
chebi:71432				deamino-alpha-neuraminic acid		C9H16O9	KDNalpha	(6R)-3-deoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosonic acid	[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	CLRLHXKNIYJWAW-LSRLBZCKSA-N	InChI=1S/C9H16O9/c10-2-4(12)6(14)7-5(13)3(11)1-9(17,18-7)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/t3-,4+,5+,6+,7+,9+/m0/s1	2-keto-3-deoxy-D-glycero-alpha-D-galacto-nononic acid	268.21790	KDN-alpha	alphaKDN	3-deoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid	alpha-KDN		chebi:71429		pmid	8645142	10542227	7540078;	;formula	C9H16O9
chebi:27723		chebi:10354	chebi:22833		beta-cadinene		InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1	[H][C@@]12CC(C)=CC[C@@]1([H])C(C)=CC[C@H]2C(C)C	(-)-beta-cadinene	(1S,4aR,8aS)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,8,8a-hexahydronaphthalene	USDOQCCMRDNVAH-KKUMJFAQSA-N	beta-Cadinene	cadina-3,9-diene	C15H24	204.35106				cas	523-47-7;	;kegg	C09625;	;knapsack	C00003106;	;formula	C15H24;	;lipid_maps_instance	LMPR0103330003
chebi:79335				2-methylbutylglucosinolic acid		389.445	1-S-[(1Z)-3-methyl-N-(sulfooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/CC(CC)C	InChI=1S/C12H23NO9S2/c1-3-6(2)4-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(5-14)21-12/h6-7,9-12,14-17H,3-5H2,1-2H3,(H,18,19,20)/b13-8-/t6?,7-,9-,10+,11-,12+/m1/s1	SPOQDEMWLUGCEW-VCAXDSDXSA-N	C12H23NO9S2		chebi:79327		kegg	C17257;	;reaxys	1402369;	;formula	C12H23NO9S2
chebi:107156				3-imino-2-benzo[f][1]benzopyrancarbothioamide		C14H10N2OS	QLPSUFKUPWGVHY-UHFFFAOYSA-N	InChI=1S/C14H10N2OS/c15-13-11(14(16)18)7-10-9-4-2-1-3-8(9)5-6-12(10)17-13/h1-7,15H,(H2,16,18)	C1=CC=C2C(=C1)C=CC3=C2C=C(C(=N)O3)C(=S)N	254.309				lincs	LSM-18510;	;formula	C14H10N2OS
chebi:102694				2-fluoro-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4CCOCC4	PDYFFKDIVHOONQ-GTNJKRJXSA-N	C30H40FN3O5	541.655	InChI=1S/C30H40FN3O5/c1-20-16-34(17-22-11-13-38-14-12-22)21(2)19-39-27-10-9-23(32-29(35)24-7-5-6-8-26(24)31)15-25(27)30(36)33(3)18-28(20)37-4/h5-10,15,20-22,28H,11-14,16-19H2,1-4H3,(H,32,35)/t20-,21+,28-/m0/s1		chebi:24995		lincs	LSM-14041;	;formula	C30H40FN3O5
chebi:69672				(7R,7R)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-O-4'-neolignan		(1R,2R)-1-(4-Hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol	C20H26O7	COc1cc(ccc1O)[C@@H](O)[C@@H](CO)Oc1ccc(CCCO)cc1OC	InChI=1S/C20H26O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h5-8,10-11,19-24H,3-4,9,12H2,1-2H3/t19-,20-/m1/s1	DBIKJXXBCAHHMC-WOJBJXKFSA-N	378.41620				pmid	21936523;	;formula	C20H26O7
chebi:73493				Glu-Glu-Glu		N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	C15H23N3O10	E-E-E	EEE	405.35720	L-Glu-L-Glu-L-Glu	InChI=1S/C15H23N3O10/c16-7(1-4-10(19)20)13(25)17-8(2-5-11(21)22)14(26)18-9(15(27)28)3-6-12(23)24/h7-9H,1-6,16H2,(H,17,25)(H,18,26)(H,19,20)(H,21,22)(H,23,24)(H,27,28)/t7-,8-,9-/m0/s1	L-alpha-glutamyl-L-alpha-glutamyl-L-glutamic acid	BUZMZDDKFCSKOT-CIUDSAMLSA-N		chebi:47923		reaxys	1717825;	;formula	C15H23N3O10
chebi:112151				1-(2,5-difluorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		BPZWTLHMBRUMNW-KFDHSVMUSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=N4	C30H33F2N5O5	581.611	InChI=1S/C30H33F2N5O5/c1-18-15-37(29(39)24-7-5-6-12-33-24)19(2)17-42-26-11-9-21(14-22(26)28(38)36(3)16-27(18)41-4)34-30(40)35-25-13-20(31)8-10-23(25)32/h5-14,18-19,27H,15-17H2,1-4H3,(H2,34,35,40)/t18-,19-,27+/m1/s1		chebi:24995		lincs	LSM-23563;	;formula	C30H33F2N5O5
chebi:69271				Inflatin B		[(1S,2S,5R,7S,10R,11R,14S,16R,17R)-17-Hydroxy-7-(4-hydroxyphenyl)-2,10-dimethyl-6,8-dioxapentacyclo[14.3.1.0[1,14].0[2,11].0[5,10]]icos-17-yl]methyl acetate	JQSXTZPTXNNYCX-IXVQIIOTSA-N	[H][C@@]12CC[C@@]3([H])[C@]4(C)CO[C@@H](O[C@]4([H])CC[C@]3(C)[C@]11CC[C@](O)(COC(C)=O)[C@]([H])(C2)C1)c1ccc(O)cc1	InChI=1S/C29H40O6/c1-18(30)33-17-29(32)13-12-28-15-21(29)14-20(28)6-9-23-26(2)16-34-25(19-4-7-22(31)8-5-19)35-24(26)10-11-27(23,28)3/h4-5,7-8,20-21,23-25,31-32H,6,9-17H2,1-3H3/t20-,21+,23-,24+,25-,26-,27-,28-,29-/m0/s1	C29H40O6	484.62430				pmid	21812410;	;formula	C29H40O6
chebi:5852				Ibogaine		InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17-,20-/m0/s1	C20H26N2O	HSIBGVUMFOSJPD-NXWOVTFFSA-N	Ibogaine	310.434	CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCc1c3[nH]c2ccc(OC)cc12				cas	83-74-9;	;kegg	C09214;	;knapsack	C00001741;	;formula	C20H26N2O
chebi:103172				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-phenylmethanesulfonamide		C24H33N3O5S	ITUDOLAPOXZKHG-PMAPCBKXSA-N	475.603	InChI=1S/C24H33N3O5S/c1-17-13-25-18(2)15-32-22-11-10-20(12-21(22)24(28)27(3)14-23(17)31-4)26-33(29,30)16-19-8-6-5-7-9-19/h5-12,17-18,23,25-26H,13-16H2,1-4H3/t17-,18-,23-/m1/s1	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-14517;	;formula	C24H33N3O5S
chebi:126252				LSM-37818		C1[C@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)CC3=CN=CC=C3)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	ZAAUORSXPDRDRM-PNIUZAESSA-N	C28H27N3O3	InChI=1S/C28H27N3O3/c32-19-25-28(23-12-10-21(11-13-23)9-8-20-5-2-1-3-6-20)24-17-30(18-27(34)31(24)25)26(33)15-22-7-4-14-29-16-22/h1-14,16,24-25,28,32H,15,17-19H2/t24-,25-,28+/m0/s1	453.533				lincs	LSM-37818;	;formula	C28H27N3O3
chebi:48298				(R)-alpha-methylserotonin		InChI=1S/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3/t7-/m1/s1	190.24174	LYPCGXKCQDYTFV-SSDOTTSWSA-N	C[C@@H](N)Cc1c[nH]c2ccc(O)cc12	C11H14N2O	3-[(2R)-2-aminopropyl]-1H-indol-5-ol		chebi:48295		beilstein	6568292;	;formula	C11H14N2O
chebi:31611				Fidarestat		Aldos (TN)	SNK 860	Fidarestat	C12H10FN3O4				cas	136087-85-9;	;kegg	D01842;	;formula	C12H10FN3O4
chebi:101895				LSM-13256		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)CCN(C)C)[C@@H](C)CO	IEBNCDQMHLDDBS-YZIHRLCOSA-N	InChI=1S/C28H39N3O4/c1-20-16-31(21(2)18-32)28(34)25-13-9-8-12-24(25)23-11-7-6-10-22(23)19-35-26(20)17-30(5)27(33)14-15-29(3)4/h6-13,20-21,26,32H,14-19H2,1-5H3/t20-,21+,26-/m1/s1	C28H39N3O4	481.628				lincs	LSM-13256;	;formula	C28H39N3O4
chebi:127950				(2-fluorophenyl)-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(phenylmethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		InChI=1S/C30H30FN3O3/c1-32-25-14-21(37-2)12-13-23(25)27-28(32)26(16-35)33(15-20-8-4-3-5-9-20)17-30(27)18-34(19-30)29(36)22-10-6-7-11-24(22)31/h3-14,26,35H,15-19H2,1-2H3/t26-/m0/s1	XDRXNHRVZRZROT-SANMLTNESA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)C5=CC=CC=C5F)CC6=CC=CC=C6)CO	C30H30FN3O3	499.577				lincs	LSM-39506;	;formula	C30H30FN3O3
chebi:64651				enniatin A		InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+/m0/s1	681.90010	(3S,6R,9S,12R,15S,18R)-3,9,15-tri[(2S)-butan-2-yl]-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone	TWHBYJSVDCWICV-BHZTXFQCSA-N	Cyclo((2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl)	CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C	C36H63N3O9		chebi:64648		cas	2503-13-1;	;pmid	21621786	581594	4752338	4857522	21823219	22070284	16562855;	;formula	C36H63N3O9;	;reaxys	7614579
chebi:74464				lysophosphatidylinositol 16:1(1-)		O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](CO[*])O[*])[C@H](O)[C@@H]1O	Lyso-PI(16:1)	C25H46O12P	LPI 16:1	lysophosphatidylinositol(16:1)	LPI(16:1)	569.2726647999999		chebi:68498		formula	C25H46O12P
chebi:130016				N-[(2R,3R)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		InChI=1S/C27H33FN4O5/c1-16-13-32(17(2)15-33)26(35)22-12-21(29-25(34)18-4-5-18)10-11-23(22)37-24(16)14-31(3)27(36)30-20-8-6-19(28)7-9-20/h6-12,16-18,24,33H,4-5,13-15H2,1-3H3,(H,29,34)(H,30,36)/t16-,17-,24+/m1/s1	OTRZZVMKCVISTM-OJLQRUNKSA-N	C27H33FN4O5	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	512.574				lincs	LSM-41567;	;formula	C27H33FN4O5
chebi:126244				(4R,7R)-7-phenyl-4-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		QTYAKTFIIZKPHO-FPOVZHCZSA-N	C1CN2C=C(COC[C@H](NC(=O)[C@@H]1CC3=CC=CC=C3)C4=CC=CC=C4)N=N2	C22H24N4O2	376.452	InChI=1S/C22H24N4O2/c27-22-19(13-17-7-3-1-4-8-17)11-12-26-14-20(24-25-26)15-28-16-21(23-22)18-9-5-2-6-10-18/h1-10,14,19,21H,11-13,15-16H2,(H,23,27)/t19-,21-/m0/s1		chebi:24995		lincs	LSM-37810;	;formula	C22H24N4O2
chebi:68394				(22E,24R)-24-methyl-19-norcholesta-1,3,5(10),22-tetraen-3-ol		InChI=1S/C27H40O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h6-7,9,11,16-19,23-26,28H,8,10,12-15H2,1-5H3/b7-6+/t18-,19+,23+,24+,25+,26-,27+/m0/s1	380.60590	(17beta)-17-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]estra-1,3,5(10)-trien-3-ol	C27H40O	NXXMTWFZPIADGB-DVQRTUCZSA-N	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCc4cc(O)ccc4[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@H](C)C(C)C				pmid	21192715;	;formula	C27H40O;	;reaxys	21306706
chebi:120557				5-(3,5-dimethyl-1-piperidinyl)-2-(2-furanyl)-4-oxazolecarbonitrile		271.315	C15H17N3O2	InChI=1S/C15H17N3O2/c1-10-6-11(2)9-18(8-10)15-12(7-16)17-14(20-15)13-4-3-5-19-13/h3-5,10-11H,6,8-9H2,1-2H3	CC1CC(CN(C1)C2=C(N=C(O2)C3=CC=CO3)C#N)C	AMVIYBUBHKBEIY-UHFFFAOYSA-N				lincs	LSM-32000;	;formula	C15H17N3O2
chebi:87291				butyl dec-9-enoate		InChI=1S/C14H26O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h3H,1,4-13H2,2H3	C14H26O2	FOGBCOMHVVYKLG-UHFFFAOYSA-N	226.35500	CCCCOC(=O)CCCCCCCC=C	butyl dec-9-enoate		chebi:35748		formula	C14H26O2
chebi:129729				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		InChI=1S/C27H35N7O5/c1-18-12-34(19(2)16-35)27(37)23-11-21(29-26(36)15-33-17-28-30-31-33)7-10-24(23)39-25(18)14-32(3)13-20-5-8-22(38-4)9-6-20/h5-11,17-19,25,35H,12-16H2,1-4H3,(H,29,36)/t18-,19+,25-/m0/s1	537.612	KOLIFEMIJDNSLG-CEYNDMKZSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO	C27H35N7O5				lincs	LSM-41280;	;formula	C27H35N7O5
chebi:70348				Bussealin A		C17H20O6	InChI=1S/C17H20O6/c1-22-14-7-6-11(15(20)16(14)21)5-3-4-10-8-12(18)17(23-2)13(19)9-10/h6-9,18-21H,3-5H2,1-2H3	RBSLQVRZZJZYDP-UHFFFAOYSA-N	3',5',2'',3''-Tetrahydroxy-4',4''-dimethoxy-1,3-diphenylpropane	320.33710	COc1ccc(CCCc2cc(O)c(OC)c(O)c2)c(O)c1O				pmid	20942441;	;formula	C17H20O6
chebi:76892				A47934(2-)		[NH3+][C@@H]1c2ccc(OS([O-])(=O)=O)c(Oc3cc(O)cc(c3)[C@@H]3NC(=O)[C@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@@H](NC7=O)C([O-])=O)c5[O-])c(Cl)c4)NC1=O)c2	1311.41300	A47934	InChI=1S/C58H44Cl3N7O21S/c59-31-7-20-1-4-36(31)87-40-15-25-16-41(51(40)74)88-37-5-3-22(12-32(37)60)49(72)48-57(80)67-47(58(81)82)29-18-27(70)19-35(71)42(29)30-11-24(13-33(61)50(30)73)45(56(79)68-48)65-55(78)46(25)66-54(77)44-23-9-26(69)17-28(10-23)86-39-14-21(2-6-38(39)89-90(83,84)85)43(62)53(76)63-34(8-20)52(75)64-44/h1-7,9-19,34,43-49,69-74H,8,62H2,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,80)(H,68,79)(H,81,82)(H,83,84,85)/p-2/t34-,43+,44-,45+,46+,47+,48-,49+/m0/s1	HRGFAEUWEMDRRZ-RIZHWKQXSA-L	C58H42Cl3N7O21S				metacyc	CPD-15750;	;formula	C58H42Cl3N7O21S;	;pmid	17329243
chebi:77662				L-3-oxoalanine zwitterion		C3H5NO3	XMTCKNXTTXDPJX-REOHCLBHSA-N	InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/t2-/m0/s1	(2S)-2-ammonio-3-oxopropanoate	2-aminomalonate semialdehyde	(2S)-2-azaniumyl-3-oxopropanoate	[NH3+][C@@H](C=O)C([O-])=O	103.07670				formula	C3H5NO3
chebi:86240				1-hexadecyl-2-eicosanoyl-sn-glycero-3-phosphocholine		PC(O-16:0/20:0)	CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	1-Palmityl-2-arachidonyl-sn-glycero-3-phosphocholine	(2R)-3-(hexadecyloxy)-2-(icosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	776.16170	C44H90NO7P	QFZSBLJYDQLBAG-VZUYHUTRSA-N	InChI=1S/C44H90NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h43H,6-42H2,1-5H3/t43-/m1/s1		chebi:67067	chebi:36702		hmdb	HMDB13406;	;formula	C44H90NO7P;	;lipid_maps_instance	LMGP01020051
chebi:57575				trans-5-O-(4-coumaroyl)-D-quinate		337.30140	C16H17O8	(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexanecarboxylate	InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/p-1/b6-3+/t11-,12-,14-,16+/m1/s1	O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\c2ccc(O)cc2)[C@@H]1O)C([O-])=O	BMRSEYFENKXDIS-OTCYKTEZSA-M		chebi:36059		formula	C16H17O8
chebi:125000				LSM-36462		JHJKTHBCWFMANP-UFRUDQCGSA-N	341.448	C20H27N3O2	InChI=1S/C20H27N3O2/c1-2-3-15-4-6-16(7-5-15)20-17-12-23(13-18(20)21-17)19(24)14-22-8-10-25-11-9-22/h2-7,17-18,20-21H,8-14H2,1H3/t17-,18+,20?	CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)C(=O)CN4CCOCC4				lincs	LSM-36462;	;formula	C20H27N3O2
chebi:120402				7-amino-2-(4-tert-butylphenyl)-6-pyrazolo[1,5-a]pyrimidinecarboxylic acid ethyl ester		338.404	QDCFAVGZLAOJBQ-UHFFFAOYSA-N	CCOC(=O)C1=C(N2C(=CC(=N2)C3=CC=C(C=C3)C(C)(C)C)N=C1)N	C19H22N4O2	InChI=1S/C19H22N4O2/c1-5-25-18(24)14-11-21-16-10-15(22-23(16)17(14)20)12-6-8-13(9-7-12)19(2,3)4/h6-11H,5,20H2,1-4H3				lincs	LSM-31845;	;formula	C19H22N4O2
chebi:33873				idaric acid derivative		idaric acids	idaric acid derivatives		chebi:63438		formula	
chebi:58675				O-phosphonato-L-threonine(2-)		InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/p-2/t2-,3+/m1/s1	USRGIUJOYOXOQJ-GBXIJSLDSA-L	O-phospho-L-threonine	(2S,3R)-2-azaniumyl-3-(phosphonatooxy)butanoate	C[C@@H](OP([O-])([O-])=O)[C@H]([NH3+])C([O-])=O	197.08320	C4H8NO6P				formula	C4H8NO6P
chebi:52260				rhod-2 dye		C52H59BrN4O19	[Br-].CN(C)c1ccc2c(-c3ccc(N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c(OCCOc4cc(C)ccc4N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)c3)c3ccc(cc3oc2c1)=[N+](C)C	N-[9-(4-{bis[2-(acetoxymethoxy)-2-oxoethyl]amino}-3-[2-(2-{bis[2-(acetoxymethoxy)-2-oxoethyl]amino}-5-methylphenoxy)ethoxy]phenyl)-6-(dimethylamino)-3H-xanthen-3-ylidene]-N-methylmethanaminium bromide	1123.94400	InChI=1S/C52H59N4O19.BrH/c1-32-10-16-42(55(24-48(61)71-28-67-33(2)57)25-49(62)72-29-68-34(3)58)46(20-32)65-18-19-66-47-21-37(11-17-43(47)56(26-50(63)73-30-69-35(4)59)27-51(64)74-31-70-36(5)60)52-40-14-12-38(53(6)7)22-44(40)75-45-23-39(54(8)9)13-15-41(45)52;/h10-17,20-23H,18-19,24-31H2,1-9H3;1H/q+1;/p-1	RWXWZOWDWYQKBK-UHFFFAOYSA-M	Rhod-2 AM				formula	C52H59BrN4O19
chebi:125360				3-[1-(4-fluorophenyl)-5-isocyano-3H-isobenzofuran-1-yl]-1-propanamine		[C-]#[N+]C1=CC2=C(C=C1)C(OC2)(CCCN)C3=CC=C(C=C3)F	296.339	C18H17FN2O	InChI=1S/C18H17FN2O/c1-21-16-7-8-17-13(11-16)12-22-18(17,9-2-10-20)14-3-5-15(19)6-4-14/h3-8,11H,2,9-10,12,20H2	MKBRBMQWWXUBRC-UHFFFAOYSA-N				lincs	LSM-36834;	;formula	C18H17FN2O
chebi:101023				N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C	C23H35N3O4	InChI=1S/C23H35N3O4/c1-15-12-25(3)16(2)14-30-20-10-9-18(24-22(27)17-7-6-8-17)11-19(20)23(28)26(4)13-21(15)29-5/h9-11,15-17,21H,6-8,12-14H2,1-5H3,(H,24,27)/t15-,16-,21+/m0/s1	417.543	IMTXHMNNEPVREU-CKJXQJPGSA-N		chebi:24995		lincs	LSM-12396;	;formula	C23H35N3O4
chebi:34642				clavulone I		446.53330	C25H34O7	Clavulone I	QXSYLWTUKSQQCP-NTJQXXRSSA-N	CCCCC\\C=C/C[C@]1(OC(C)=O)C=CC(=O)\\C1=C\\C=C/[C@@H](CCC(=O)OC)OC(C)=O	InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13-/t21-,25-/m0/s1	methyl (4R,5Z,7E,14Z)-4,12-bis(acetyloxy)-9-oxo-12alpha-prosta-5,7,10,14-tetraen-1-oate		chebi:47622	chebi:36092	chebi:25248		beilstein	3658161;	;cas	85700-42-1;	;kegg	C13810;	;formula	C25H34O7;	;lipid_maps_instance	LMFA03120001
chebi:3743		chebi:126351		clidinium		3-(2-Hydroxy-2,2-diphenyl-acetoxy)-1-methyl-1-azonia-bicyclo[2.2.2]octane	Clidinium	C22H26NO3	352.44670	C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1	3-hydroxy-1-methylquinuclidinium benzilate ester	N-methyl quinuclidinyl benzilate	3-{[hydroxy(diphenyl)acetyl]oxy}-1-methyl-1-azoniabicyclo[2.2.2]octane	HOOSGZJRQIVJSZ-NNBUQUNQSA-N	InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1/t17-,20?,23+	CLIDINIUM		chebi:33308	chebi:35267		beilstein	8798002;	;drugbank	DB00771;	;kegg	C07853;	;formula	C22H26NO3	352.44670;	;cas	7020-55-5
chebi:92783				N-(2-aminoethyl)-4-chlorobenzamide		C1=CC(=CC=C1C(=O)NCCN)Cl	AIHKMGLJGLKLSI-UHFFFAOYSA-N	C9H11ClN2O	InChI=1S/C9H11ClN2O/c10-8-3-1-7(2-4-8)9(13)12-6-5-11/h1-4H,5-6,11H2,(H,12,13)	198.650				lincs	LSM-2985;	;formula	C9H11ClN2O
chebi:58855				secondary aliphatic ammonium ion		[*]C[NH2+][*]	a secondary aliphatic amine	30.04920	CH4NR2				formula	CH4NR2
chebi:124173				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		C30H33F3N4O4	570.604	OAUQJKHBLAZZLB-OWOAZTCBSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	InChI=1S/C30H33F3N4O4/c1-19-15-37(20(2)18-38)29(40)25-14-24(35-28(39)22-10-12-34-13-11-22)8-9-26(25)41-27(19)17-36(3)16-21-4-6-23(7-5-21)30(31,32)33/h4-14,19-20,27,38H,15-18H2,1-3H3,(H,35,39)/t19-,20-,27+/m0/s1				lincs	LSM-35615;	;formula	C30H33F3N4O4
chebi:59998				1,2-diacyl-sn-glycerol 3-diphosphate		306.05790	OP(O)(=O)OP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O	C5H8O11P2R2				formula	C5H8O11P2R2
chebi:94893				N-(2-aminophenyl)-4-[[[(2S,3S)-10-[[cyclohexyl(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		QDRBVCQGVAHXBS-JQASONJCSA-N	641.801	C37H47N5O5	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO	InChI=1S/C37H47N5O5/c1-24-20-42(25(2)23-43)37(46)29-12-9-15-32(40-35(44)27-10-5-4-6-11-27)34(29)47-33(24)22-41(3)21-26-16-18-28(19-17-26)36(45)39-31-14-8-7-13-30(31)38/h7-9,12-19,24-25,27,33,43H,4-6,10-11,20-23,38H2,1-3H3,(H,39,45)(H,40,44)/t24-,25+,33+/m0/s1		chebi:22702		lincs	LSM-6112;	;formula	C37H47N5O5
chebi:66266				5,6,3'-trihydroxy-7,8,4'-trimethoxyflavone		360.31480	5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxy-4H-chromen-4-one	InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)15(22)17(24-2)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3	COc1ccc(cc1O)-c1cc(=O)c2c(O)c(O)c(OC)c(OC)c2o1	C18H16O8	QZBUZNZTCQCSJK-UHFFFAOYSA-N		chebi:27124		chemspider	10191852;	;pmid	15595606;	;formula	C18H16O8;	;reaxys	6747470
chebi:58748				N-iminiumylmethyl-L-aspartate		C5H7N2O4	159.12010	[O-]C(=O)C[C@H](NC=[NH2+])C([O-])=O	XTPIFIMCFHNJOH-VKHMYHEASA-M	(2S)-2-[(iminiumylmethyl)amino]butanedioate	InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-1/t3-/m0/s1		chebi:33558		formula	C5H7N2O4
chebi:115348				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4	C27H34N4O5S2	558.716	InChI=1S/C27H34N4O5S2/c1-19-15-31(17-26-28-12-13-37-26)20(2)18-36-24-14-21(29-38(33,34)22-8-6-5-7-9-22)10-11-23(24)27(32)30(3)16-25(19)35-4/h5-14,19-20,25,29H,15-18H2,1-4H3/t19-,20-,25+/m1/s1	DFOOTVJERHUVDB-FHAGJXEFSA-N		chebi:24995		lincs	LSM-26805;	;formula	C27H34N4O5S2
chebi:122216				2-[(2S,5S,6R)-5-[[(cyclopentylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@@H]1CC[C@@H]([C@@H](O1)CO)NC(=O)NC2CCCC2	327.420	MHCXBMBZURQYRG-IHRRRGAJSA-N	C16H29N3O4	InChI=1S/C16H29N3O4/c1-19(2)15(21)9-12-7-8-13(14(10-20)23-12)18-16(22)17-11-5-3-4-6-11/h11-14,20H,3-10H2,1-2H3,(H2,17,18,22)/t12-,13-,14-/m0/s1				lincs	LSM-33659;	;formula	C16H29N3O4
chebi:28523		chebi:832	chebi:19223		2',6'-dihydroxy-4'-methoxydihydrochalcone		COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1	1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylpropan-1-one	MDMCODCJMHTFIZ-UHFFFAOYSA-N	InChI=1S/C16H16O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10,18-19H,7-8H2,1H3	2',6'-Dihydroxy-4'-methoxydihydrochalcone	C16H16O4	272.29580		chebi:71230	chebi:25235		kegg	C09644;	;hmdb	HMDB34435;	;formula	C16H16O4;	;lipid_maps_instance	LMPK12120511;	;cas	35241-55-5;	;pmid	22516933	21680165	8158163	17397884;	;knapsack	C00007929;	;reaxys	2468981
chebi:123272				4-[[3-(3-chloro-4-methylphenyl)-4-oxo-2-quinazolinyl]thio]-2-(1-iminoethyl)-3-oxobutanenitrile		CC1=C(C=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)C(C#N)C(=N)C)Cl	424.905	CWTOZORLKRUCJC-UHFFFAOYSA-N	InChI=1S/C21H17ClN4O2S/c1-12-7-8-14(9-17(12)22)26-20(28)15-5-3-4-6-18(15)25-21(26)29-11-19(27)16(10-23)13(2)24/h3-9,16,24H,11H2,1-2H3	C21H17ClN4O2S				lincs	LSM-34714;	;formula	C21H17ClN4O2S
chebi:104079				4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide		C30H34N4O3S2	InChI=1S/C30H34N4O3S2/c1-4-22-12-17-26-28(21-22)38-30(31-26)33(19-8-18-32(2)3)29(35)24-13-15-25(16-14-24)39(36,37)34-20-7-10-23-9-5-6-11-27(23)34/h5-6,9,11-17,21H,4,7-8,10,18-20H2,1-3H3	562.749	WXUASCZMBUYHBV-UHFFFAOYSA-N	CCC1=CC2=C(C=C1)N=C(S2)N(CCCN(C)C)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCC5=CC=CC=C54				lincs	LSM-15437;	;formula	C30H34N4O3S2
chebi:112864				1-[[2-(2,4-difluorophenoxy)-1-oxopropyl]amino]-3-(2-oxolanylmethyl)thiourea		C15H19F2N3O3S	InChI=1S/C15H19F2N3O3S/c1-9(23-13-5-4-10(16)7-12(13)17)14(21)19-20-15(24)18-8-11-3-2-6-22-11/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,19,21)(H2,18,20,24)	WJKOSFMUFKSVNQ-UHFFFAOYSA-N	359.393	CC(C(=O)NNC(=S)NCC1CCCO1)OC2=C(C=C(C=C2)F)F		chebi:35618		lincs	LSM-24274;	;formula	C15H19F2N3O3S
chebi:37674				17-O-acetylajmaline		21alpha-hydroxyajmalan-17alpha-yl acetate	InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/t12-,13-,16-,17-,18?,19-,20+,21+,22+/m0/s1	368.46940	[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N(C)[C@@]24[H]	C22H28N2O3	SRISWFJLVRCABV-HUXZXPIYSA-N		chebi:47622	chebi:73080		formula	C22H28N2O3
chebi:37397		chebi:23224	chebi:3676		chondroitin sulfate		chondroitin sulphate	chondroitin sulfates	Chondroitin sulfate	chondroitin sulfuric acid	Chondroitinsulfat	chondroitin polysulfate		chebi:35722		cas	9007-28-7;	;kegg	C00607;	;pmid	7538297	11514091;	;formula	
chebi:27362				zeta-carotene		BIWLELKAFXRPDE-UHFFFAOYSA-N	InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3	[H]C(=CC=C(C)C([H])=CC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)C=C([H])C=C(C)CCC=C(C)CCC=C(C)C	2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene	C40H60	540.90440				kegg	C05430;	;formula	C40H60
chebi:80970				3-(5'-Methylthio)pentylmalic acid		InChI=1S/C10H18O5S/c1-16-6-4-2-3-5-7(9(12)13)8(11)10(14)15/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15)	250.31200	YBISUHXEJDGADQ-UHFFFAOYSA-N	CSCCCCCC(C(O)C(O)=O)C(O)=O	3-(5'-Methylthio)pentylmalate	C10H18O5S		chebi:35692		kegg	C17223;	;formula	C10H18O5S
chebi:86290		chebi:47271		6-bromoindirubin-3'-oxime		(2Z,3E)-6'-bromo-2,3'-biindole-2',3(1H,1'H)-dione 3-oxime	(2Z,3E)-6-Bromoindirubin-3'-oxime	356.17400	O\\N=C1\\C(\\Nc2ccccc\\12)=C1\\C(=O)Nc2cc(Br)ccc12	C16H10BrN3O2	DDLZLOKCJHBUHD-WAVHTBQISA-N	(3Z)-6-bromo-3-[(3E)-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-ylidene]-1,3-dihydro-2H-indol-2-one	6-BIO	InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14+		chebi:24983	chebi:38459		pdbechem	BRW;	;pmid	25727520	25329250	25437011	25130776	25869056	25592083;	;formula	C16H10BrN3O2;	;reaxys	9653830
chebi:50151				phosphonothioic O,O-acid		FUWGSUOSJRCEIV-UHFFFAOYSA-N	H3O2PS	[H]P(O)(O)=S	hydrido(dihydroxido)(sulfanediido)phosphorus	InChI=1S/H3O2PS/c1-3(2)4/h3H,(H2,1,2,4)	98.06238				formula	H3O2PS
chebi:79756				3-(allyloxy)estra-1,3,5(10)-triene-16alpha,17beta-diol		3-Allyloxyestriol	328.44520	C21H28O3	3-(2-Propenyloxy)estra-1,3,5(10)-triene-16alpha,17beta-diol	InChI=1S/C21H28O3/c1-3-10-24-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22)20(21)23/h3,5,7,11,16-20,22-23H,1,4,6,8-10,12H2,2H3/t16-,17-,18+,19-,20+,21+/m1/s1	GVKVGOGUDSJCLX-YQPXSLGVSA-N	3-(prop-2-en-1-yloxy)estra-1,3,5(10)-triene-16alpha,17beta-diol	C[C@]12CC[C@H]3[C@@H](CCc4cc(OCC=C)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O				cas	10448-94-9;	;kegg	C15254;	;reaxys	21856571;	;formula	C21H28O3
chebi:74653				3-thio-L-aspartic acid		C4H7NO4S	165.16800	3-sulfanyl-L-aspartic acid	InChI=1S/C4H7NO4S/c5-1(3(6)7)2(10)4(8)9/h1-2,10H,5H2,(H,6,7)(H,8,9)/t1-,2?/m0/s1	MWUQQPGZOPQTIX-PIKHSQJKSA-N	N[C@@H](C(S)C(O)=O)C(O)=O	3-mercapto-L-aspartic acid		chebi:66873	chebi:26834	chebi:83822	chebi:36164	chebi:29256		formula	C4H7NO4S
chebi:465284		chebi:5273	chebi:42659		ganciclovir		2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-1H-purin-6(9H)-one	GA2	9-(1,3-DIHYDROXY-PROPOXYMETHANE)GUANINE	ganciclovir	InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)	IRSCQMHQWWYFCW-UHFFFAOYSA-N	2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-3H-purin-6(9H)-one	gancyclovir	Nc1nc2n(COC(CO)CO)cnc2c(=O)[nH]1	ganciclovirum	2-amino-9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-1,9-dihydro-6H-purin-6-one	2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-9H-purin-6-ol	9-((2-Hydroxy-1-(hydroxymethyl)ethoxy)methyl)guanine	2-Amino-9-(2-hydroxy-1-hydroxymethyl-ethoxymethyl)-1,9-dihydro-purin-6-one	Ganciclovir	C9H13N5O4	255.23060	9-[(1,3-dihydroxy-2-propoxy)methyl]guanine	2-amino-9-(2-hydroxy-1-hydroxymethylethoxymethyl)-6,9-dihydro-1H-6-purinone	2-(6-Amino-purin-9-ylmethoxy)-propane-1,3-diol				wikipedia	Ganciclovir;	;lincs	LSM-5382;	;kegg	D00333;	;formula	255.23060	C9H13N5O4;	;beilstein	3654487;	;patent	US4355032;	;pdbechem	GA2;	;pmid	3016263	1849998	17004726	11472207	8784445	1319491	16134946	17161946	16759112	12408716	11708924	2842505	9438017	18082410	17539622	1652016	2822928	7562947	10560739	8941388	8632412	17402726	15509175	11412988	2391689	14643328	9046339	11677126	10999475	8254613	17329103	2826784	16392791	10882372	17438061	15689173	9216836	10882375	11708929	8784444	17960926	9548814	15658858	17518459	17239594	7562946	11262090	2989523	9575044	10966745	12723951	11985471	10966740	9057867	11814776	10447945	9871553	2165163	2329551	7877148	15634003	2500527	12459010	16420056	1323678	14736238	15027877	15481985	8071942	10888336	16814545	2993615	2848125	17298047	7562929	10882370	15658873	10197958	17434304	8176714	1310744	17672445	9934471	2840500	9934470	14521407	15509173	2913300	2846837	8709116	17869124	15615545	15509176	2544723	16480257	11454465	7752205	17181158	2157013	8765514	7932543	2175356	15801851	17043128	11495586	9836626	2160539	17513108	15081019	11585457	17092728	17948980	9836613	11858989	11754587	10411487	11229780	17622128	15658861	14643358	15745823	16392824	3009811	10377226	10882374	8394933	15509174	9057866	10691698	17181162	2163453	3871860	2163454	9057868	2329561	9925738	14584954	17188402;	;cas	82410-32-0;	;hmdb	HMDB15139;	;drugbank	DB01004;	;reaxys	3654487
chebi:102096				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C28H27N3O7	InChI=1S/C28H27N3O7/c32-14-25-27-21(11-19(37-25)12-26(33)30-13-18-3-1-2-8-29-18)20-10-17(5-7-22(20)38-27)31-28(34)16-4-6-23-24(9-16)36-15-35-23/h1-10,19,21,25,27,32H,11-15H2,(H,30,33)(H,31,34)/t19-,21-,25+,27+/m0/s1	517.531	FEEKZGTVSGSFLP-ZTUCRWOVSA-N	C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=CC=N6				lincs	LSM-13456;	;formula	C28H27N3O7
chebi:12060				5'-deoxy-5'-fluoroadenosine		6-amino-9-(5-deoxy-5-fluoro-beta-D-ribofuranosyl)-9H-purine	269.23258	C10H12FN5O3	5'-deoxy-5'-fluoroadenosine	QPVLKMICBYRPSX-KQYNXXCUSA-N	5'-fluoro-5'-deoxyadenosine	9-(5-deoxy-5-fluoro-beta-D-ribofuranosyl)-9H-purin-6-amine	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O	InChI=1S/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1		chebi:22260		beilstein	40576;	;drugbank	DB03716;	;formula	C10H12FN5O3
chebi:128710				LSM-40264		404.525	C21H28N2O4S	InChI=1S/C21H28N2O4S/c1-3-4-15-7-9-17(10-8-15)20-18(12-24)23(19(25)11-16-5-6-16)21(20)13-22(14-21)28(2,26)27/h3-4,7-10,16,18,20,24H,5-6,11-14H2,1-2H3/t18-,20+/m0/s1	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)S(=O)(=O)C)C(=O)CC4CC4)CO	YXGWNASAQRCDCX-AZUAARDMSA-N				lincs	LSM-40264;	;formula	C21H28N2O4S
chebi:76054				1-O-oleoyl-N-acetylsphingosine		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)NC(C)=O	InChI=1S/C38H71NO4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-38(42)43-34-36(39-35(3)40)37(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h18-19,30,32,36-37,41H,4-17,20-29,31,33-34H2,1-3H3,(H,39,40)/b19-18-,32-30+/t36-,37+/m0/s1	1-O-oleoyl-NAS	C38H71NO4	605.97460	(2S,3R,4E)-2-acetamido-3-hydroxyoctadec-4-en-1-yl (9Z)-octadec-9-enoate	1-oleoyl-N-acetylsphingosine	1-(9Z)-octadecenoyl-N-acetylsphing-4-enine	IBQLHKWKIJLREV-DGQRKESPSA-N		chebi:84483		pmid	16837646;	;formula	C38H71NO4
chebi:130998				(3aS,4S,9bR)-8-[3-[dimethylamino(oxo)methyl]phenyl]-4-(hydroxymethyl)-N-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		CN1[C@@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CC(=CC=C4)C(=O)N(C)C)C(=O)NC5=CC=C(C=C5)OC)CO	SYBCXYDZMLYAOB-RYRVMRHHSA-N	514.616	C30H34N4O4	InChI=1S/C30H34N4O4/c1-32(2)29(36)21-7-5-6-19(16-21)20-8-13-26-25(17-20)28-24(27(18-35)33(26)3)14-15-34(28)30(37)31-22-9-11-23(38-4)12-10-22/h5-13,16-17,24,27-28,35H,14-15,18H2,1-4H3,(H,31,37)/t24-,27-,28-/m1/s1				lincs	LSM-42546;	;formula	C30H34N4O4
chebi:60448				mannose-1D-myo-inositol 1-phosphate		(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl dihydrogen phosphate	OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O	1D-6-O-(D-mannopyranosyl)-myo-inositol 1-phosphate	1D-6-O-(D-mannopyranosyl)-myo-inositol 1-(dihydrogen phosphate)	C12H23O14P	UJXBXUSHOWRLIG-JDLYWALLSA-N	InChI=1S/C12H23O14P/c13-1-2-3(14)4(15)9(20)12(24-2)25-10-7(18)5(16)6(17)8(19)11(10)26-27(21,22)23/h2-20H,1H2,(H2,21,22,23)/t2-,3-,4+,5-,6-,7+,8-,9+,10-,11-,12?/m1/s1	422.27640				pmid	12923229	11006294;	;formula	C12H23O14P
chebi:75735				1,3-dioleoylglycerol		Diacylglycerol(18:1/0:0/18:1)	1,3-Diolein	InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-	2-hydroxypropane-1,3-diyl (9Z,9'Z)bis-octadec-9-enoate	Diacylglycerol(18:1omega9/0:0/18:1omega9)	C39H72O5	DG(18:1(omega-9)/0:0/18:1(omega-9))	Diacylglycerol(36:2)	DG(36:2)	DG(18:1/0:0/18:1)	DAG(18:1/0:0/18:1)	620.98600	DG(18:1omega9/0:0/18:1omega9)	2-Hydroxy-1,3-propanediyl dioleate	DAG(36:2)	DRAWQKGUORNASA-CLFAGFIQSA-N	CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC\\C=C/CCCCCCCC	DAG(18:1omega9/0:0/18:1omega9)	1,3-di-(9Z)-octadecenoylglycerol		chebi:47777	chebi:75945		cas	2465-32-9;	;hmdb	HMDB56197;	;reaxys	1730341;	;formula	C39H72O5
chebi:118450				2-[(2S,3R,6S)-3-[[(3-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide		LEYGMNHWBOVNLD-RBSFLKMASA-N	InChI=1S/C17H22FN3O4/c1-21(2)16(23)9-13-6-7-14(15(10-22)25-13)20-17(24)19-12-5-3-4-11(18)8-12/h3-8,13-15,22H,9-10H2,1-2H3,(H2,19,20,24)/t13-,14-,15-/m1/s1	CN(C)C(=O)C[C@H]1C=C[C@H]([C@H](O1)CO)NC(=O)NC2=CC(=CC=C2)F	C17H22FN3O4	351.373				lincs	LSM-29899;	;formula	C17H22FN3O4
chebi:127304				(1S,2aR,8bR)-1-(hydroxymethyl)-4-[(4-methoxyphenyl)-oxomethyl]-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		C23H27N3O4	409.479	CC(C)NC(=O)N1[C@H]2CN(C3=CC=CC=C3[C@H]2[C@H]1CO)C(=O)C4=CC=C(C=C4)OC	InChI=1S/C23H27N3O4/c1-14(2)24-23(29)26-19-12-25(22(28)15-8-10-16(30-3)11-9-15)18-7-5-4-6-17(18)21(19)20(26)13-27/h4-11,14,19-21,27H,12-13H2,1-3H3,(H,24,29)/t19-,20+,21+/m0/s1	ZFSASZLDLYDYGX-PWRODBHTSA-N				lincs	LSM-38864;	;formula	C23H27N3O4
chebi:29430				hydridocarbon(.)		(CH)(.)	hydridocarbon(.)	CH	InChI=1S/CH/h1H	13.01864	[C][H]	hydridocarbon(.) (doublet)	VRLIPUYDFBXWCH-UHFFFAOYSA-N	CH(.)		chebi:51382		formula	CH
chebi:83193				phosphatidylinositol trisphosphate(7-)		1,2-diacylglycero-3-phospho-1-inositol trisphosphate(7-)	C11H13O22P4R2		chebi:62643		formula	C11H13O22P4R2
chebi:108841				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-4-isoxazolesulfonamide		576.750	FITMUQCJUCLPTO-SEXOINJZSA-N	InChI=1S/C29H44N4O6S/c1-19-15-33(20(2)18-34)28(35)14-24-13-25(31-40(36,37)29-21(3)30-39-22(29)4)11-12-26(24)38-27(19)17-32(5)16-23-9-7-6-8-10-23/h11-13,19-20,23,27,31,34H,6-10,14-18H2,1-5H3/t19-,20-,27-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	C29H44N4O6S		chebi:35358		lincs	LSM-20240;	;formula	C29H44N4O6S
chebi:66191				tanariflavanone D		InChI=1S/C25H28O7/c1-13(2)17(26)8-5-14(3)4-7-16-19(28)11-23-24(25(16)31)21(30)12-22(32-23)15-6-9-18(27)20(29)10-15/h4,6,9-11,17,22,26-29,31H,1,5,7-8,12H2,2-3H3/b14-4+/t17?,22-/m0/s1	VALTWXVTFHGVHS-ILVSVAAVSA-N	C25H28O7	CC(=C)C(O)CC\\C(C)=C\\Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)c(O)c1	440.48560	(2S)-5,7,3',4'-tetrahydroxy-6-(6-hydroxy-3,7-dimethylocta-2',7'-dienyl)-flavanone	(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]-2,3-dihydro-4H-chromen-4-one		chebi:38742	chebi:35681		reaxys	15840356;	;formula	C25H28O7;	;pmid	22548348	15974621
chebi:115659				N-cyclopentyl-3-[(4-methylphenyl)sulfonylamino]propanamide		InChI=1S/C15H22N2O3S/c1-12-6-8-14(9-7-12)21(19,20)16-11-10-15(18)17-13-4-2-3-5-13/h6-9,13,16H,2-5,10-11H2,1H3,(H,17,18)	C15H22N2O3S	310.413	YOIGLJWXVFPSED-UHFFFAOYSA-N	CC1=CC=C(C=C1)S(=O)(=O)NCCC(=O)NC2CCCC2				lincs	LSM-27116;	;formula	C15H22N2O3S
chebi:44337		chebi:64040	chebi:12575	chebi:87274		N-acetyl-L-glutamate(2-)		InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-2/t5-/m0/s1	NAG	acetyl-L-glutamate	RFMMMVDNIPUKGG-YFKPBYRVSA-L	(2S)-2-acetamidopentanedioate	C7H9NO5	C(C([O-])=O)C[C@@H](C([O-])=O)NC(=O)C	187.150	N-Acetyl-L-glutamate	(S)-2-(acetylamino)pentanedioate		chebi:59874	chebi:28965		kegg	C00624;	;hmdb	HMDB01138;	;formula	C7H9NO5	187.150;	;cas	1188-37-0;	;pmid	19754428	19399372;	;metacyc	ACETYL-GLU
chebi:16058		chebi:2132	chebi:20633	chebi:12181		2D-5-O-methyl-2,3,5/4,6-pentahydroxycyclohexanone		5D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone	(2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-methoxycyclohexanone	CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)C(=O)[C@@H]1O	C7H12O6	D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone	InChI=1S/C7H12O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-3,5-9,11-12H,1H3/t2-,3+,5-,6+,7+/m1/s1	VKPFEZAOAAZDPP-QCNSFQOVSA-N	192.16658		chebi:25881		kegg	C01295;	;formula	C7H12O6
chebi:9163				Sinomenine		C19H23NO4	329.391	INYYVPJSBIVGPH-QHRIQVFBSA-N	InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1	COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O	Sinomenine				cas	115-53-7;	;lincs	LSM-24940;	;kegg	C09643;	;knapsack	C00001918;	;formula	C19H23NO4
chebi:74532				N-docosanoylsphingosine-1-phosphocholine		InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h36,38,43-44,48H,6-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b38-36+/t43-,44+/m0/s1	C22 Sphingomyelin	SM(d18:1/22:0)	behenoyl sphingomyelin	N-(docosanoyl)-sphing-4-enine-1-phosphocholine	C45H91N2O6P	N-(docosanoyl)-sphingosine-1-phosphocholine	C(CCCCCCCCCC)CC\\C=C\\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	(2S,3R,4E)-2-(docosanoylamino)-3-hydroxyoctadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	787.189	FJJANLYCZUNFSE-TWKUQIQBSA-N	behenoyl sphingomyelin (d18:1/22:0)	sphingomyelin (d18:1/22:0)		chebi:72528	chebi:17636		hmdb	HMDB12103;	;formula	C45H91N2O6P;	;lipid_maps_instance	LMSP03010006
chebi:99596				N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]-2-methylbenzenesulfonamide		InChI=1S/C22H30N2O6S2/c1-16-7-3-5-9-21(16)31(26,27)23-14-13-18-11-12-19(20(15-25)30-18)24-32(28,29)22-10-6-4-8-17(22)2/h3-10,18-20,23-25H,11-15H2,1-2H3/t18-,19+,20-/m1/s1	C22H30N2O6S2	NMMAJMJUDCVZMW-HSALFYBXSA-N	482.616	CC1=CC=CC=C1S(=O)(=O)NCC[C@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3C				lincs	LSM-10975;	;formula	C22H30N2O6S2
chebi:108821				1-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		541.683	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	InChI=1S/C29H43N5O5/c1-18-14-34(19(2)17-35)28(36)23-12-9-13-24(30-29(37)31-26-20(3)32-39-21(26)4)27(23)38-25(18)16-33(5)15-22-10-7-6-8-11-22/h9,12-13,18-19,22,25,35H,6-8,10-11,14-17H2,1-5H3,(H2,30,31,37)/t18-,19-,25+/m0/s1	SKOKKYKZTHPAKC-XHNVNVPESA-N	C29H43N5O5		chebi:35618		lincs	LSM-20220;	;formula	C29H43N5O5
chebi:46967		chebi:78744		L-erythro-sphingosine		WWUZIQQURGPMPG-MCXRAWCPSA-N	InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m1/s1	C18H37NO2	L-erythro-sphing-4-enine	L-Erythro-c18-sphingosine	299.49190	CCCCCCCCCCCCC\\C=C\\[C@H](O)[C@H](N)CO	(2R,3S,4E)-2-aminooctadec-4-ene-1,3-diol		chebi:46965		beilstein	4352185;	;cas	6036-75-5;	;reaxys	10777443;	;formula	C18H37NO2	299.49190
chebi:9334		chebi:101223		sulfasalazine		5-(p-(2-Pyridylsulfamyl)phenylazo)salicylic acid	5-(4-(2-Pyridylsulfamoyl)phenylazo)-2-hydroxybenzoic acid	398.39300	Salazosulfapyridine	Sulfasalazine	Sulfasalazinum	OC(=O)c1cc(ccc1O)\\N=N\\c1ccc(cc1)S(=O)(=O)Nc1ccccn1	Sulfasalazina	Salicylazosulfapyridine	Salazosulfapiridina	InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+	Azulfidine	2-hydroxy-5-{[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl}benzoic acid	NCEXYHBECQHGNR-QZQOTICOSA-N	sulfasalazine	C18H14N4O5S	2-Hydroxy-5-((4-((2-pyridinylamino)sulfonyl)phenyl)azo)benzoic acid	Salazosulfapyridinum	5-((p-(2-Pyridylsulfamoyl)phenyl)azo)salicylic acid	2-Hydroxy-5-[4-(pyridin-2-ylsulfamoyl)-phenylazo]-benzoic acid	4-(Pyridyl-2-amidosulfonyl)-3'-carboxy-4'-hydroxyazobenzene		chebi:35358		beilstein	8132868	356241;	;pdbechem	SAS;	;kegg	D00448	C07316;	;gmelin	2666050;	;formula	C18H14N4O5S;	;patent	US2396145;	;cas	599-79-1;	;drugbank	DB00795;	;pmid	11485124	16322111	14981898	15248210	11362329	17386570	11587223	7720170	2434548;	;reaxys	8132868
chebi:86948				syringyl alcohol		4-(hydroxymethyl)-2,6-dimethoxyphenol	2,6-dimethoxy-4-(hydroxymethyl)phenol	COc1cc(CO)cc(OC)c1O	3,5-dimethoxy-4-hydroxy-benzylalcohol	InChI=1S/C9H12O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-4,10-11H,5H2,1-2H3	184.18920	syringic alcohol	LUOAEJWSKPQLJD-UHFFFAOYSA-N	C9H12O4		chebi:22743	chebi:51681		cas	530-56-3;	;agr	IND93026954;	;reaxys	1873975;	;formula	C9H12O4;	;pmid	23576013
chebi:123517				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxanyl]-2-pyrazinecarboxamide		DDPFGBWVBZCTOM-WDYCEAGBSA-N	434.511	C20H26N4O5S	CC1=CC=C(C=C1)S(=O)(=O)NCC[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=NC=CN=C3	InChI=1S/C20H26N4O5S/c1-14-2-5-16(6-3-14)30(27,28)23-9-8-15-4-7-17(19(13-25)29-15)24-20(26)18-12-21-10-11-22-18/h2-3,5-6,10-12,15,17,19,23,25H,4,7-9,13H2,1H3,(H,24,26)/t15-,17+,19-/m0/s1				lincs	LSM-34959;	;formula	C20H26N4O5S
chebi:84904				(9Z,12Z)-18-hydroxyoctadecadienoyl-CoA(4-)		HJEGYLSHIKPENR-DAXVLCLXSA-J	InChI=1S/C39H66N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,7,9,26-28,32-34,38,47,50-51H,5-6,8,10-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b4-3-,9-7-/t28-,32-,33-,34+,38-/m1/s1	1041.93400	(9Z,12Z)-18-hydroxyoctadecadienoyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC\\C=C/C\\C=C/CCCCCO	C39H62N7O18P3S	(9Z,12Z)-18-hydroxyoctadecadienoyl-coenzyme A(4-)		chebi:77330	chebi:84204	chebi:83139		pmid	19940120;	;formula	C39H62N7O18P3S
chebi:98726				(5R,6S,9R)-5-methoxy-14-[(2-methoxy-1-oxoethyl)amino]-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		InChI=1S/C24H38N4O6/c1-15(2)25-24(31)28-11-16(3)21(33-7)12-27(5)23(30)19-9-8-18(26-22(29)14-32-6)10-20(19)34-13-17(28)4/h8-10,15-17,21H,11-14H2,1-7H3,(H,25,31)(H,26,29)/t16-,17+,21-/m0/s1	C24H38N4O6	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	478.583	AOOMHDUDPOWWMY-FVJLSDCUSA-N		chebi:24995		lincs	LSM-10105;	;formula	C24H38N4O6
chebi:31465				Deprodone propionate		11beta,17-Dihydroxypregna-1,4-diene-3,20-dione 17-propionate	C24H32O5	Deprodone propionate				cas	20424-00-4;	;kegg	D01434;	;formula	C24H32O5
chebi:132334				wilforgine		C41H47NO19	InChI=1S/C41H47NO19/c1-19-11-12-27-26(10-9-14-42-27)37(50)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(59-36(49)25-13-15-52-16-25)32(60-35(19)48)39(8,51)41(40,61-38)31(28)56-22(4)45/h9-10,13-16,19,28-34,51H,11-12,17-18H2,1-8H3/t19-,28+,29+,30-,31+,32-,33+,34-,38-,39-,40+,41-/m0/s1	Wilforgin	857.809	QFIYSPKZWOALMZ-GTVWHPQGSA-N	[C@@]12([C@@H]([C@@H]([C@@]3([C@H]([C@]14[C@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C5=COC=C5)OC([C@H](CCC6=NC=CC=C6C(OC[C@@]3(O4)C)=O)C)=O)(O)C)OC(C)=O)[H])OC(C)=O)OC(=O)C)COC(C)=O	((1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S))-20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0(1,21).0(3,24).0(7,12)]hexacosa-7,9,11-trien-19-yl furan-3-carboxylate	(8alpha)-8-(Acetyloxy)-O2-deacetyl-8-deoxo-O2-(3-furanylcarbonyl)evonimine		chebi:63944	chebi:47622		beilstein	78231;	;cba	642181;	;formula	C41H47NO19;	;cas	37239-47-7;	;patent	FR2728466	WO9113627;	;pmid	25523369	23943048	25582490	27649810	17623366	18976997	25855315	25244757	21982911	12579958	23252270;	;knapsack	C00013192;	;reaxys	8182777
chebi:127324				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO	C31H38N4O5	InChI=1S/C31H38N4O5/c1-21-17-35(22(2)20-36)30(37)16-25-15-26(33-31(38)24-11-13-32-14-12-24)7-10-28(25)40-29(21)19-34(3)18-23-5-8-27(39-4)9-6-23/h5-15,21-22,29,36H,16-20H2,1-4H3,(H,33,38)/t21-,22-,29+/m1/s1	AGTOXIQHWXFKCO-QLVXXPONSA-N	546.658		chebi:25529		lincs	LSM-38883;	;formula	C31H38N4O5
chebi:59228				beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		IV(4)GalNAcGD1a	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]3CO)[C@H](O)[C@H]2O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO	(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	C75H126N5O44R	Ganglioside GalNAc-GD1a	N-Acetylgalactosaminyl GD1a	GalNAc-GD1a	GalNAc-GD1a ganglioside	(Gal)2 (GalNAc)2 (Glc)1 (Neu5Ac)2 (Cer)1	1801.81000	GalNAcbeta1-4(Neu5Acalpha2-3)Galbeta1-3GalNAcbeta1-4(Neu5Acalpha2-3)Galbeta1-4Glcbeta1-1'Cer	beta-D-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		chebi:36542		kegg	G00168;	;pmid	25748038	10949532	26050638	8982115	2450092	25867522;	;formula	C75H126N5O44R;	;lipid_maps_instance	LMSP0601BG00
chebi:65562				callophycoic acid F		URXNJUNXUWLMAY-KZVLYIKRSA-N	408.57290	3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2,5-dihydro-1-benzoxepine-7-carboxylic acid	InChI=1S/C27H36O3/c1-20(2)8-5-9-21(3)10-6-11-22(4)12-7-13-23-14-15-24-18-25(27(28)29)16-17-26(24)30-19-23/h8,10,12,14,16-18H,5-7,9,11,13,15,19H2,1-4H3,(H,28,29)/b21-10+,22-12+	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CCC1=CCc2cc(ccc2OC1)C(O)=O	C27H36O3		chebi:22723	chebi:37407		chemspider	23076458;	;reaxys	11167776;	;formula	C27H36O3;	;pmid	17715978
chebi:95367				(2S,3R,4S)-1-[cyclopropyl(oxo)methyl]-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		InChI=1S/C22H24N2O3/c23-13-18-20(19(14-25)24(18)21(26)17-7-8-17)16-5-3-15(4-6-16)9-12-22(27)10-1-2-11-22/h3-6,17-20,25,27H,1-2,7-8,10-11,14H2/t18-,19-,20-/m1/s1	C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)C(=O)C4CC4)CO)O	C22H24N2O3	PBPFKUQGSPUXQC-VAMGGRTRSA-N	364.438				lincs	LSM-6746;	;formula	C22H24N2O3
chebi:124808				1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	C26H33F3N4O6S	586.626	InChI=1S/C26H33F3N4O6S/c1-16-13-33(17(2)15-34)24(35)12-18-11-21(31-40(4,37)38)9-10-22(18)39-23(16)14-32(3)25(36)30-20-7-5-19(6-8-20)26(27,28)29/h5-11,16-17,23,31,34H,12-15H2,1-4H3,(H,30,36)/t16-,17-,23-/m0/s1	ULBVSTNRUTTXDI-QQMNAOGKSA-N		chebi:35358		lincs	LSM-36250;	;formula	C26H33F3N4O6S
chebi:95434				(3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		WIYHORLWMFSPCL-ZJKUCEDFSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	InChI=1S/C32H47N3O6/c1-22-17-35(23(2)20-36)32(37)27-16-26(33(4)5)11-13-28(27)41-24(3)9-7-8-14-38-31(22)19-34(6)18-25-10-12-29-30(15-25)40-21-39-29/h10-13,15-16,22-24,31,36H,7-9,14,17-21H2,1-6H3/t22-,23+,24+,31-/m1/s1	569.733	C32H47N3O6		chebi:24995		lincs	LSM-6813;	;formula	C32H47N3O6
chebi:127790				N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-(4-phenylphenyl)-2-azetidinyl]methyl]-2-methoxy-N-methylacetamide		CBLKVIXJSSEHMU-XPNTWCBSSA-N	396.480	InChI=1S/C23H28N2O4/c1-16(27)25-20(13-24(2)22(28)15-29-3)23(21(25)14-26)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,20-21,23,26H,13-15H2,1-3H3/t20-,21-,23+/m1/s1	CC(=O)N1[C@@H]([C@@H]([C@H]1CO)C2=CC=C(C=C2)C3=CC=CC=C3)CN(C)C(=O)COC	C23H28N2O4				lincs	LSM-39346;	;formula	C23H28N2O4
chebi:130724				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide		InChI=1S/C31H39N3O9S2/c1-21-18-34(22(2)20-35)31(36)17-23-16-24(32-44(37,38)27-11-7-25(41-4)8-12-27)6-15-29(23)43-30(21)19-33(3)45(39,40)28-13-9-26(42-5)10-14-28/h6-16,21-22,30,32,35H,17-20H2,1-5H3/t21-,22+,30+/m0/s1	661.789	C31H39N3O9S2	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO	RFGPXVMTNFVDAR-IABYTQIASA-N		chebi:35358		lincs	LSM-42273;	;formula	C31H39N3O9S2
chebi:98875				LSM-10254		InChI=1S/C33H36N4O5S/c1-22-18-37(23(2)20-38)33(39)32-31(28-14-7-8-15-29(28)36(32)4)27-13-6-5-11-25(27)21-42-30(22)19-35(3)43(40,41)26-12-9-10-24(16-26)17-34/h5-16,22-23,30,38H,18-21H2,1-4H3/t22-,23+,30+/m0/s1	600.730	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C#N)C5=CC=CC=C5N2C)[C@H](C)CO	DEQYHGFYIZKXEQ-DDFCPOBKSA-N	C33H36N4O5S		chebi:46867		lincs	LSM-10254;	;formula	C33H36N4O5S
chebi:4361				Dehydrodieugenol		COc1cc(CC=C)cc(c1O)-c1cc(CC=C)cc(OC)c1O	KETPSFSOGFKJJY-UHFFFAOYSA-N	326.387	C20H22O4	Dehydrodieugenol	InChI=1S/C20H22O4/c1-5-7-13-9-15(19(21)17(11-13)23-3)16-10-14(8-6-2)12-18(24-4)20(16)22/h5-6,9-12,21-22H,1-2,7-8H2,3-4H3				cas	4433-08-3;	;kegg	C10550;	;knapsack	C00002592;	;formula	C20H22O4
chebi:69472				purpurester A		C13H16O5	CHYNVNQRYJSKBG-ZDUSSCGKSA-N	InChI=1S/C13H16O5/c1-4-5-13(17-3)8-6-9(14)11(15)7(2)10(8)12(16)18-13/h6,14-15H,4-5H2,1-3H3/t13-/m0/s1	CCC[C@]1(OC)OC(=O)c2c1cc(O)c(O)c2C	(3S)-5,6-dihydroxy-3-methoxy-7-methyl-3-propyl-2-benzofuran-1(3H)-one	252.26310	(S)-5,6-dihydroxy-3-methoxy-7-methyl-3-propylisobenzofuran-1(3H)-one		chebi:37581	chebi:25698		reaxys	21878448;	;formula	C13H16O5;	;pmid	21879714
chebi:71026				2-demethylindomethacin		InChI=1S/C18H14ClNO4/c1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10H,8H2,1H3,(H,21,22)	343.76100	[1-(4-chlorobenzoyl)-5-methoxy-1H-indol-3-yl]acetic acid	DHEMTWWLRLOBKI-UHFFFAOYSA-N	2-des-methylindomethacin	COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c1ccc(Cl)cc1	2'-des-methyl indomethacin	1-(4-chlorobenzoyl)-5-methoxy-1H-indole-3-acetic acid	C18H14ClNO4		chebi:75884	chebi:24803		reaxys	440457;	;formula	C18H14ClNO4;	;pmid	21405086	509935
chebi:16659		chebi:10999	chebi:12985	chebi:21027		D-glycerate		105.06940	C3H5O4	(R)-glycerate anion	(2R)-2,3-dihydroxypropanoate	alpha,beta-Hydroxypropionate	OC[C@@H](O)C([O-])=O	(R)-glycerate	InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1/t2-/m1/s1	D-glycerate	RBNPOMFGQQGHHO-UWTATZPHSA-M		chebi:33871		kegg	C00258;	;hmdb	HMDB00139;	;formula	C3H5O4;	;gmelin	1146853;	;beilstein	6114954;	;metacyc	GLYCERATE;	;reaxys	6114954
chebi:81133				(8)-Gingerol		InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3/t16-/m0/s1	BCIWKKMTBRYQJU-INIZCTEOSA-N	C19H30O4	322.43910	CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1		chebi:55380	chebi:25235		cas	23513-08-8;	;kegg	C17495;	;formula	C19H30O4
chebi:101290				LSM-12656		BFDAKIJRIQBPOO-ADXHGGABSA-N	C1CC1CN2[C@H]3CN4C(=CC=C(C4=O)C5=CN=CC=C5)[C@@H]2[C@@H]([C@H]3CO)C(=O)NCC6=CC(=CC=C6)F	488.554	InChI=1S/C28H29FN4O3/c29-20-5-1-3-18(11-20)12-31-27(35)25-22(16-34)24-15-33-23(26(25)32(24)14-17-6-7-17)9-8-21(28(33)36)19-4-2-10-30-13-19/h1-5,8-11,13,17,22,24-26,34H,6-7,12,14-16H2,(H,31,35)/t22-,24-,25+,26+/m0/s1	C28H29FN4O3				lincs	LSM-12656;	;formula	C28H29FN4O3
chebi:121484				N-(1,1-dioxo-3-thiolanyl)-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)acetamide		ZTLXJMGSTKVYOO-UHFFFAOYSA-N	C14H18N4O3S2	InChI=1S/C14H18N4O3S2/c1-2-17(11-6-8-23(20,21)10-11)13(19)9-22-14-16-15-12-5-3-4-7-18(12)14/h3-5,7,11H,2,6,8-10H2,1H3	CCN(C1CCS(=O)(=O)C1)C(=O)CSC2=NN=C3N2C=CC=C3	354.450				lincs	LSM-32927;	;formula	C14H18N4O3S2
chebi:70953				N-(2-hydroxyhexacosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		863.28200	InChI=1S/C48H99N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-33-36-39-46(52)48(54)49-44(42-58-59(55,56)57-41-40-50(4,5)6)47(53)45(51)38-35-32-29-27-26-28-31-34-37-43(2)3/h43-47,51-53H,7-42H2,1-6H3,(H-,49,54,55,56)/t44-,45+,46?,47-/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	4-hydroxy-N-(2-hydroxyhexacosanoyl)-15-methylhexadecasphinganine-1-phosphocholine	SOMJLORBTKMLIE-NSGMLZANSA-N	C48H99N2O8P		chebi:70776		formula	C48H99N2O8P
chebi:3434				carpropamid		InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)	2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide	C15H18Cl3NO	CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)c1ccc(Cl)cc1	334.66766	Carpropamid	RXDMAYSSBPYBFW-UHFFFAOYSA-N		chebi:51456		beilstein	10554099;	;kegg	C10932;	;formula	C15H18Cl3NO;	;pesticides	carpropamid;	;cas	104030-54-8;	;patent	US4710518	EP170842	DE19956120;	;reaxys	10554099;	;pmid	9665698	11455653
chebi:35983				7-oxo monocarboxylic acid		7-oxo monocarboxylic acids		chebi:35871		
chebi:109709				2-(1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-N-(2-methoxyphenyl)acetamide		CN1C2=C(C(C(=O)N2)CC(=O)NC3=CC=CC=C3OC)C(=O)N(C1=O)C	C17H18N4O5	358.349	InChI=1S/C17H18N4O5/c1-20-14-13(16(24)21(2)17(20)25)9(15(23)19-14)8-12(22)18-10-6-4-5-7-11(10)26-3/h4-7,9H,8H2,1-3H3,(H,18,22)(H,19,23)	LAFVQHDPCXQYIG-UHFFFAOYSA-N				lincs	LSM-21137;	;formula	C17H18N4O5
chebi:91335				N-[4-[3-chloro-4-(2-pyridinylmethoxy)anilino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide		C30H29ClN6O3	InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)	CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CCN(C)C	557.044	JWNPDZNEKVCWMY-UHFFFAOYSA-N				lincs	LSM-1018;	;formula	C30H29ClN6O3
chebi:79132				oscr#7		(2E)-7-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]hept-2-enoic acid	C[C@@H]1O[C@@H](OCCCC\\C=C\\C(O)=O)[C@H](O)C[C@H]1O	C13H22O6	PECXANWMSPKDGB-XROMHLQASA-N	InChI=1S/C13H22O6/c1-9-10(14)8-11(15)13(19-9)18-7-5-3-2-4-6-12(16)17/h4,6,9-11,13-15H,2-3,5,7-8H2,1H3,(H,16,17)/b6-4+/t9-,10+,11+,13+/m0/s1	7-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-heptenoic acid	274.31020		chebi:79020		smid	oscr%237;	;cas	1355681-95-6;	;pmid	22239548;	;formula	C13H22O6;	;reaxys	22233388
chebi:16655		chebi:20358	chebi:11982	chebi:1823		N-acetyl-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine		DLGJWSVWTWEWBJ-ZTVLJYEESA-N	379.31668	InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1	2-acetamido-2-deoxy-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid	4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine	4-deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O	C14H21NO11				kegg	C01310;	;formula	C14H21NO11
chebi:97125				2-[(3S,6aS,8S,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyridin-4-ylethyl)acetamide		349.425	InChI=1S/C18H27N3O4/c22-14-10-21-16-2-1-15(25-17(16)12-24-11-14)9-18(23)20-8-5-13-3-6-19-7-4-13/h3-4,6-7,14-17,21-22H,1-2,5,8-12H2,(H,20,23)/t14-,15-,16-,17+/m0/s1	C1C[C@H]2[C@@H](COC[C@H](CN2)O)O[C@@H]1CC(=O)NCCC3=CC=NC=C3	RNNHPDFMCSWFHC-LUKYLMHMSA-N	C18H27N3O4				lincs	LSM-8504;	;formula	C18H27N3O4
chebi:78590				7-O-geranyl-2-O,3-dimethylflaviolin		InChI=1S/C22H26O5/c1-13(2)7-6-8-14(3)9-10-27-16-11-17-19(18(23)12-16)20(24)15(4)22(26-5)21(17)25/h7,9,11-12,23H,6,8,10H2,1-5H3/b14-9+	JSICQLYEVMVRNL-NTEUORMPSA-N	7-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-5-hydroxy-2-methoxy-3-methyl-1,4-naphthoquinone	C22H26O5	370.43880	7-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-5-hydroxy-2-methoxy-3-methylnaphthalene-1,4-dione	COC1=C(C)C(=O)c2c(O)cc(OC\\C=C(/C)CCC=C(C)C)cc2C1=O	7-O-geranyl-2-O,3-dimethylflaviolin		chebi:132157	chebi:47985		pmid	20937800;	;metacyc	CPD-16662;	;formula	C22H26O5;	;reaxys	21763057
chebi:17071		chebi:24386	chebi:5474	chebi:14347		glycolaldehyde		Hydroxyacetaldehyde	glycolaldehyde	WGCNASOHLSPBMP-UHFFFAOYSA-N	Glycolaldehyde	GLYCOALDEHYDE	InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2	[H]C(=O)CO	glycollaldehyde	Glycolic aldehyde	hydroxyacetaldehyde	60.05196	C2H4O2	Monomethylolformaldehyde	Methylol formaldehyde		chebi:24387		wikipedia	Glycolaldehyde;	;kegg	C00266;	;formula	C2H4O2;	;beilstein	506029;	;metacyc	GLYCOLALDEHYDE;	;ecmdb	ECMDB02165;	;reaxys	506029;	;cas	141-46-8;	;hmdb	HMDB03344;	;knapsack	C00007457;	;ymdb	YMDB00343;	;pmid	20960220	21472960	21820089	21378371	23543734
chebi:84389				2-hydroxyhexacosadienoate		2-OH-C26:2(1-)	2-hydroxyhexacosadienoate	OC([*])C([O-])=O	407.6496	C26H47O3		chebi:76176	chebi:58950	chebi:131871		formula	C26H47O3
chebi:38153				(R,R,R)-avenic acid A		OCC[C@@H](NCC[C@@H](NCC[C@@H](O)C(O)=O)C(O)=O)C(O)=O	N-[(3R)-3-carboxy-3-{[(3R)-3-carboxy-3-hydroxypropyl]amino}propyl]-D-homoserine	322.31176	C12H22N2O8	InChI=1S/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)/t7-,8-,9-/m1/s1	QUKMQOBHQMWLLR-IWSPIJDZSA-N		chebi:22678		beilstein	5298478;	;formula	C12H22N2O8
chebi:68865				rel-(-)-(1S,4R,10R)-1,4-dihydroxycembra-2E,7E,11Z-trien-20,10-olide		BPBFBKOCADVWMK-IZUAKNLWSA-N	(4S*,5E,7R*,10E,13R*)-4,7-dihydroxy-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one	334.44980	CC(C)[C@@]1(O)CCC2=C[C@@H](C\\C(C)=C\\CC[C@@](C)(O)\\C=C\\1)OC2=O	InChI=1S/C20H30O4/c1-14(2)20(23)9-7-16-13-17(24-18(16)21)12-15(3)6-5-8-19(4,22)10-11-20/h6,10-11,13-14,17,22-23H,5,7-9,12H2,1-4H3/b11-10+,15-6+/t17-,19-,20-/m1/s1	C20H30O4		chebi:49193	chebi:26878		pmid	22032651;	;formula	C20H30O4
chebi:16990		chebi:13898	chebi:3099	chebi:22870		bilirubin		bilirubin IXalpha	2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid	bilirubin	Bilirubin	584.66230	2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl-1,10,19,22,23,24-hexahydro-21H-biline-8,12-dipropanoic acid	C33H36N4O6	1,10,19,22,23,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinylbiline-8,12-dipropionic acid	bilirubin(Z,Z)	CC1=C(C=C)\\C(NC1=O)=C\\c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C	BPYKTIZUTYGOLE-IFADSCNNSA-N	InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-	8,12-bis(2-carboxyethyl)-2,7,13,17-tetramethyl-3,18-divinylbiladiene-ac-1,19(21H,24H)-dione		chebi:35692		wikipedia	Bilirubin;	;cas	635-65-4;	;kegg	C00486;	;hmdb	HMDB00054;	;formula	C33H36N4O6;	;gmelin	411033;	;beilstein	74376;	;reaxys	74376;	;metacyc	BILIRUBIN;	;knapsack	C00029828;	;pmid	23763371	18442622	9587403	12799017
chebi:715				11-Hydroxycanthin-6-one		InChI=1S/C14H8N2O2/c17-11-3-1-2-10-13(11)8-6-7-15-9-4-5-12(18)16(10)14(8)9/h1-7,17H	236.226	KXFAUPPCQVBDBN-UHFFFAOYSA-N	11-Hydroxycanthin-6-one	C14H8N2O2	Oc1cccc2c1c1ccnc3ccc(=O)n2c13				cas	75969-83-4;	;kegg	C09212;	;knapsack	C00001739;	;formula	C14H8N2O2
chebi:98199				2-[(1R,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		SUQCIPRCFCPKOO-HEEWVZCSSA-N	540.605	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	C28H29FN2O6S	InChI=1S/C28H29FN2O6S/c1-17(18-5-3-2-4-6-18)30-27(33)15-21-14-24-23-13-20(9-12-25(23)37-28(24)26(16-32)36-21)31-38(34,35)22-10-7-19(29)8-11-22/h2-13,17,21,24,26,28,31-32H,14-16H2,1H3,(H,30,33)/t17-,21-,24-,26-,28+/m1/s1		chebi:35358		lincs	LSM-9578;	;formula	C28H29FN2O6S
chebi:119450				LSM-30899		InChI=1S/C31H36N2O5/c1-21-16-33(22(2)19-34)30(35)28-11-7-6-10-27(28)26-9-5-4-8-25(26)20-38-29(21)18-32(3)17-23-12-14-24(15-13-23)31(36)37/h4-15,21-22,29,34H,16-20H2,1-3H3,(H,36,37)/t21-,22-,29-/m0/s1	QLSXNEUKVNJNBQ-SYZUXVNWSA-N	516.629	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	C31H36N2O5		chebi:22723		lincs	LSM-30899;	;formula	C31H36N2O5
chebi:122053				N'-benzoyl-5-(3,5-dichlorophenoxy)-2-furancarbohydrazide		InChI=1S/C18H12Cl2N2O4/c19-12-8-13(20)10-14(9-12)25-16-7-6-15(26-16)18(24)22-21-17(23)11-4-2-1-3-5-11/h1-10H,(H,21,23)(H,22,24)	ZBADYBKPDJJDAV-UHFFFAOYSA-N	391.205	C1=CC=C(C=C1)C(=O)NNC(=O)C2=CC=C(O2)OC3=CC(=CC(=C3)Cl)Cl	C18H12Cl2N2O4		chebi:35618		lincs	LSM-33496;	;formula	C18H12Cl2N2O4
chebi:77949				9-HOTrE(1-)		CC\\C=C/C\\C=C/C=C/C(O)CCCCCCCC([O-])=O	293.42160	InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b4-3-,8-6-,14-11+	C18H29O3	(10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoate	RIGGEAZDTKMXSI-CUHSZNQNSA-M		chebi:76567	chebi:59835	chebi:57560		formula	C18H29O3
chebi:111220				1-cyclopentyl-3-(4-phenoxyphenyl)thiourea		C18H20N2OS	InChI=1S/C18H20N2OS/c22-18(19-14-6-4-5-7-14)20-15-10-12-17(13-11-15)21-16-8-2-1-3-9-16/h1-3,8-14H,4-7H2,(H2,19,20,22)	QGDOGIHWGNKHTG-UHFFFAOYSA-N	C1CCC(C1)NC(=S)NC2=CC=C(C=C2)OC3=CC=CC=C3	312.431		chebi:35618		lincs	LSM-22676;	;formula	C18H20N2OS
chebi:106096				N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		CCCC#CC1=CC2=C(N=C1)O[C@H]([C@@H](CN(C2=O)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	463.570	InChI=1S/C27H33N3O4/c1-5-6-8-11-21-14-23-25(28-15-21)34-24(19(2)16-30(27(23)33)20(3)18-31)17-29(4)26(32)22-12-9-7-10-13-22/h7,9-10,12-15,19-20,24,31H,5-6,16-18H2,1-4H3/t19-,20-,24+/m1/s1	C27H33N3O4	NKXMQWDASBSVNS-REHUZNOOSA-N		chebi:22702		lincs	LSM-17457;	;formula	C27H33N3O4
chebi:16988		chebi:21078	chebi:13011		D-ribose		D-ribose	D-ribo-pentose	D-Rib	150.12990	C5H10O5		chebi:33942		drugbank	DB01936;	;pmid	24752650	24404872;	;formula	C5H10O5
chebi:115164				N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C23H35N3O5	InChI=1S/C23H35N3O5/c1-7-8-22(28)24-18-9-10-20-19(11-18)23(29)25(5)13-21(30-6)15(2)12-26(17(4)27)16(3)14-31-20/h9-11,15-16,21H,7-8,12-14H2,1-6H3,(H,24,28)/t15-,16+,21+/m0/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C	433.542	ADNFOFPYARHFIV-GCKMJXCFSA-N		chebi:24995		lincs	LSM-26624;	;formula	C23H35N3O5
chebi:81211				Kikkanol C		252.34930	KAQCTOHOWHIWCT-AHDPXTMNSA-N	InChI=1S/C15H24O3/c1-9(2)11-7-12-10(8-16)5-4-6-15(12,3)14(18)13(11)17/h5,8-9,11-14,17-18H,4,6-7H2,1-3H3/t11-,12-,13+,14+,15-/m0/s1	CC(C)[C@@H]1C[C@H]2C(C=O)=CCC[C@]2(C)[C@H](O)[C@@H]1O	C15H24O3				kegg	C17605;	;formula	C15H24O3
chebi:99897				2-[(2R,4aR,12aR)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC4=C(C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)Cl)C(=O)N3C	C30H32ClN3O6S	598.112	InChI=1S/C30H32ClN3O6S/c1-19(20-6-4-3-5-7-20)32-29(35)17-23-11-14-26-28(40-23)18-39-27-15-10-22(16-25(27)30(36)34(26)2)33-41(37,38)24-12-8-21(31)9-13-24/h3-10,12-13,15-16,19,23,26,28,33H,11,14,17-18H2,1-2H3,(H,32,35)/t19-,23+,26+,28-/m0/s1	UIBIEJVTTJAUBZ-XZPWIQQXSA-N		chebi:35358		lincs	LSM-11276;	;formula	C30H32ClN3O6S
chebi:35950				4-oxo monocarboxylic acid		4-oxo monocarboxylic acids	4-oxo acid		chebi:35871		
chebi:106001				3-acetamido-N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-[(4-methylphenyl)thio]benzamide		C26H28N2O4S	464.579	CCOC1=C(C=C(C=C1)CNC(=O)C2=CC(=C(C=C2)SC3=CC=C(C=C3)C)NC(=O)C)OC	InChI=1S/C26H28N2O4S/c1-5-32-23-12-8-19(14-24(23)31-4)16-27-26(30)20-9-13-25(22(15-20)28-18(3)29)33-21-10-6-17(2)7-11-21/h6-15H,5,16H2,1-4H3,(H,27,30)(H,28,29)	GEEQZVMWBAUJHL-UHFFFAOYSA-N		chebi:22702		lincs	LSM-17362;	;formula	C26H28N2O4S
chebi:78591				pederin		ZNEZZONMADKYTB-VRCUBXEUSA-N	pederine	(+)-pederine	COC[C@H](C[C@H]1O[C@@H](C[C@@H](O)C1(C)C)[C@@H](NC(=O)[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)OC)OC	(+)-pederin	C25H45NO9	InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1	503.62610	(2S)-N-[(S)-{(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2H-pyran-2-yl}(methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide	paederine		chebi:35681	chebi:37622		wikipedia	Pederin;	;kegg	C15760;	;formula	C25H45NO9;	;cas	27973-72-4;	;patent	US7771972;	;pmid	22444588	23581998	21902245	19206228	11166312	22772477	5959934	3295241	12057588	21268211	14695518	17645272	12381784	23898213	21426381	11077605	11886773;	;reaxys	3598743
chebi:90536				PQIP		NC1=NC=CN2C1=C(N=C2[C@@]3(C[C@@](C3)(N4CCN(CC4)C)[H])[H])C5=CC6=NC(C7=CC=CC=C7)=CC=C6C=C5	InChI=1S/C30H31N7/c1-35-13-15-36(16-14-35)24-17-23(18-24)30-34-27(28-29(31)32-11-12-37(28)30)22-8-7-21-9-10-25(33-26(21)19-22)20-5-3-2-4-6-20/h2-12,19,23-24H,13-18H2,1H3,(H2,31,32)/t23-,24+	PDJARQSWGDDFHH-PSWAGMNNSA-N	3-[cis-3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine	C30H31N7	489.615				pdbechem	D94;	;pmid	22101930	20943761	21850397	18566589	23239200	17671083;	;formula	C30H31N7;	;reaxys	12423292	12923638
chebi:80066				Patellamide D		C38H48N8O6S2	HZUISCIYFHWTKA-WLCQTKGUSA-N	InChI=1S/C38H48N8O6S2/c1-8-18(3)27-35-45-29(21(6)51-35)33(49)39-20(5)37-41-25(16-53-37)31(47)43-28(19(4)9-2)36-46-30(22(7)52-36)34(50)40-24(15-23-13-11-10-12-14-23)38-42-26(17-54-38)32(48)44-27/h10-14,16-22,24,27-30H,8-9,15H2,1-7H3,(H,39,49)(H,40,50)(H,43,47)(H,44,48)/t18-,19-,20+,21+,22+,24+,27-,28-,29-,30-/m0/s1	CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H]2N=C1O[C@@H]2C)[C@@H](C)CC	776.96800		chebi:23449		cas	120853-15-8;	;kegg	C15737;	;formula	C38H48N8O6S2
chebi:114656				4-(3-chloro-2-thiophenyl)-2-(3-pyridinyl)thiazole		C1=CC(=CN=C1)C2=NC(=CS2)C3=C(C=CS3)Cl	278.783	InChI=1S/C12H7ClN2S2/c13-9-3-5-16-11(9)10-7-17-12(15-10)8-2-1-4-14-6-8/h1-7H	KIHWNFXLKWHVRY-UHFFFAOYSA-N	C12H7ClN2S2				lincs	LSM-26118;	;formula	C12H7ClN2S2
chebi:123949				N-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		589.746	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	C30H43N3O7S	SCSZUZCJLHTTSJ-IZXSZHORSA-N	InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h6-8,12-15,17,21-23,28,31,34H,9-11,16,18-20H2,1-5H3/t21-,22-,23-,28+/m1/s1		chebi:24995		lincs	LSM-35391;	;formula	C30H43N3O7S
chebi:46751				quinolizidine		139.23802	octahydro-2H-quinolizine	1-azabicyclo[4.4.0]decane	LJPZHJUSICYOIX-UHFFFAOYSA-N	octahydroquinolizine	InChI=1S/C9H17N/c1-3-7-10-8-4-2-6-9(10)5-1/h9H,1-8H2	norlupinane	C1CCN2CCCCC2C1	C9H17N				cas	493-10-7;	;beilstein	103875;	;wikipedia	Quinolizidine;	;reaxys	103875;	;formula	C9H17N
chebi:115016				1-(4-methylphenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione		PTKLITULSWPWCX-UHFFFAOYSA-N	InChI=1S/C22H21N3O3/c1-14-8-10-16(11-9-14)25-20(27)22(19(26)23-21(25)28)13-15-5-2-3-6-17(15)24-12-4-7-18(22)24/h2-3,5-6,8-11,18H,4,7,12-13H2,1H3,(H,23,26,28)	375.421	C22H21N3O3	CC1=CC=C(C=C1)N2C(=O)C3(CC4=CC=CC=C4N5C3CCC5)C(=O)NC2=O				lincs	LSM-26478;	;formula	C22H21N3O3
chebi:85547				9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4-)		9alpha-hydroxy-3-oxo-23,24-bisnor-chol-1,4-dien-22-oyl-CoA	LADHGLGIICSZTL-ISEMAQJJSA-J	InChI=1S/C43H64N7O19P3S/c1-23(26-8-9-27-28-7-6-24-18-25(51)10-12-42(24,5)43(28,57)14-13-41(26,27)4)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h10,12,18,21-23,26-29,32-34,38,53-54,57H,6-9,11,13-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-4/t23-,26+,27-,28-,29+,32+,33+,34-,38+,41+,42-,43+/m0/s1	9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-coenzyme A(4-)	C43H60N7O19P3S	1103.96000	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:131622		pmid	21987574;	;formula	C43H60N7O19P3S;	;metacyc	CPD-13743
chebi:121995				5-(2-chloro-4-fluorophenyl)-3-(2-pyrazinyl)-1,2,4-oxadiazole		276.654	InChI=1S/C12H6ClFN4O/c13-9-5-7(14)1-2-8(9)12-17-11(18-19-12)10-6-15-3-4-16-10/h1-6H	C12H6ClFN4O	C1=CC(=C(C=C1F)Cl)C2=NC(=NO2)C3=NC=CN=C3	UZPLBNVRQRJTAB-UHFFFAOYSA-N				lincs	LSM-33438;	;formula	C12H6ClFN4O
chebi:95419				(8S,9R)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C25H37N5O5	InChI=1S/C25H37N5O5/c1-18-12-30(19(2)16-31)25(32)5-4-8-29-14-21(26-27-29)17-35-24(18)15-28(3)13-20-6-7-22-23(11-20)34-10-9-33-22/h6-7,11,14,18-19,24,31H,4-5,8-10,12-13,15-17H2,1-3H3/t18-,19-,24-/m0/s1	DSHPDBIZJLDJKA-JXQFQVJHSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)N=N2)[C@@H](C)CO	487.593		chebi:24995		lincs	LSM-6798;	;formula	C25H37N5O5
chebi:8338				Porphyropsin		Porphyropsin	C20H26R	CC(\\C=C/C=C(C)/C=C/C1=C(C)C=CCC1(C)C)=C/C=[*]	266.421				kegg	C05920;	;formula	C20H26R
chebi:94725				dimethyl-(phenylmethyl)-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]ammonium		InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1	412.629	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2	C27H42NO2	SIYLLGKDQZGJHK-UHFFFAOYSA-N				lincs	LSM-5804;	;formula	C27H42NO2
chebi:133765				(R)-mefenpyr		317.125	C12H10Cl2N2O4	InChI=1S/C12H10Cl2N2O4/c1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14/h2-4H,5H2,1H3,(H,17,18)(H,19,20)/t12-/m1/s1	XEJNEDVTJPXRSM-GFCCVEGCSA-N	(5R)-1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylic acid	[C@@]1(N(N=C(C1)C(=O)O)C=2C=CC(=CC2Cl)Cl)(C(O)=O)C		chebi:133764		formula	C12H10Cl2N2O4
chebi:89380				PG(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z))		C46H79O10P	GPG(40:6)	Phosphatidylglycerol(18:1w7/22:5w6)	823.089	InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,21-22,26,28,32,34,43-44,47-48H,3-10,12,15,18,20,23-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b13-11-,16-14-,19-17-,22-21-,28-26-,34-32-/t43-,44+/m0/s1	1-(11Z-Octadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	Phosphatidylglycerol(18:1/22:5)	GPG(18:1n7/22:5n6)	PG(18:1w7/22:5w6)	1-Vaccenoyl-2-osbondoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(18:1n7/22:5n6)	Phosphatidylglycerol(40:6)	1-Vaccenoyl-2-docosapentaenoyl-sn-glycero-3-phosphoglycerol	PG(18:1n7/22:5n6)	GPG(18:1/22:5)	GPG(18:1w7/22:5w6)	1-(11Z-Octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	PG(40:6)	PG(18:1/22:5)	LKTZHVGWEMOSGM-SSGVCTBFSA-N		chebi:17517		hmdb	HMDB10627;	;pmid	20671299;	;formula	C46H79O10P
chebi:114609				1-(2,4-dimethoxyphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)imino]propan-1-one		InChI=1S/C15H16N2O4/c1-10-8-15(17-21-10)16-7-6-13(18)12-5-4-11(19-2)9-14(12)20-3/h4-5,7-9H,6H2,1-3H3	CC1=CC(=NO1)N=CCC(=O)C2=C(C=C(C=C2)OC)OC	288.299	C15H16N2O4	WWZPLNFTFYRWFF-UHFFFAOYSA-N		chebi:76224		lincs	LSM-26071;	;formula	C15H16N2O4
chebi:77448				beta-D-QuipN4Fm-(1->4)-alpha-D-GalpNAcAN-(1->4)-alpha-D-GalpNAcAN-(1->3)-beta-DQuipNAc		810.75750	4-deoxy-4-formamido-beta-D-quinovopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyluronamide-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyluronamide-(1->3)-2-acetamido-2-deoxy-beta-D-quinovopyranose	beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc	InChI=1S/C31H50N6O19/c1-7-12(34-6-38)17(43)20(46)31(51-7)54-23-19(45)14(36-10(4)40)30(56-25(23)27(33)48)53-22-18(44)13(35-9(3)39)29(55-24(22)26(32)47)52-21-15(37-11(5)41)28(49)50-8(2)16(21)42/h6-8,12-25,28-31,42-46,49H,1-5H3,(H2,32,47)(H2,33,48)(H,34,38)(H,35,39)(H,36,40)(H,37,41)/t7-,8-,12-,13-,14-,15-,16-,17+,18-,19-,20-,21-,22-,23-,24+,25+,28-,29+,30+,31+/m1/s1	C31H50N6O19	C[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O[C@@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)C(N)=O)[C@H](O)[C@H]2NC(C)=O)C(N)=O)[C@@H]1O	4-deoxy-4-formamido-beta-D-quinovosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galacturonamidyl-(1->3)-N-acetyl-beta-D-quinovosamine	4,6-dideoxy-4-formamido-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyluronamide-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyluronamide-(1->3)-2-acetamido-2,6-dideoxy-beta-D-glucopyranose	WVMUWIIJOGRCBB-IBDLCBGPSA-N				pmid	23844703;	;formula	C31H50N6O19
chebi:106847				N-[[(3S,9S,10R)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C35H50N4O6	OQPYQZIBKYAWRE-XDMKPEOCSA-N	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h13-18,20,24-27,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26+,32-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	622.796		chebi:24995		lincs	LSM-18202;	;formula	C35H50N4O6
chebi:34699				diethyl sulfate		CCOS(=O)(=O)OCC	DES	Diethyl sulfate	InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3	DENRZWYUOJLTMF-UHFFFAOYSA-N	C4H10O4S	154.186		chebi:29281		cas	64-67-5;	;kegg	C14706;	;formula	C4H10O4S
chebi:39824				piperidin-2-imine		[H]\\N=C1/N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	DHGUMNJVFYRSIG-UHFFFAOYSA-N	(2E)-piperidin-2-imine	98.14638	InChI=1S/C5H10N2/c6-5-3-1-2-4-7-5/h1-4H2,(H2,6,7)	PIPERIDIN-2-IMINE	C5H10N2		chebi:48629		pdbechem	2IM;	;formula	C5H10N2
chebi:112168				6-chloro-3-[5-(2,3-dimethoxyphenyl)-1-methylsulfonyl-3-pyrazolidinylidene]-4-phenyl-2-quinolinone		C27H24ClN3O5S	538.017	LNSNESKRTVHTJJ-UHFFFAOYSA-N	InChI=1S/C27H24ClN3O5S/c1-35-23-11-7-10-18(26(23)36-2)22-15-21(30-31(22)37(3,33)34)25-24(16-8-5-4-6-9-16)19-14-17(28)12-13-20(19)29-27(25)32/h4-14,22,30H,15H2,1-3H3	COC1=CC=CC(=C1OC)C2CC(=C3C(=C4C=C(C=CC4=NC3=O)Cl)C5=CC=CC=C5)NN2S(=O)(=O)C				lincs	LSM-23580;	;formula	C27H24ClN3O5S
chebi:110954				N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C24H41N3O6S	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C	InChI=1S/C24H41N3O6S/c1-17-14-27(18(2)16-28)24(29)21-13-20(25-34(6,30)31)10-11-22(21)33-19(3)9-7-8-12-32-23(17)15-26(4)5/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18+,19-,23+/m0/s1	HNAHSZOZZNPVNF-QPXQOZNCSA-N	499.666		chebi:24995		lincs	LSM-22398;	;formula	C24H41N3O6S
chebi:31504		chebi:66271		dioncophylline A		Dioncophylline A	(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol	InChI=1S/C24H27NO3/c1-13-11-20(28-5)23-17(7-6-8-19(23)27-4)21(13)18-10-9-16-12-14(2)25-15(3)22(16)24(18)26/h6-11,14-15,25-26H,12H2,1-5H3/t14-,15-/m1/s1	COc1cccc2c(c(C)cc(OC)c12)-c1ccc2C[C@@H](C)N[C@H](C)c2c1O	C24H27NO3	377.47610	MXIZZLBQRBAZEX-HUUCEWRRSA-N		chebi:48851		kegg	C12336;	;formula	C24H27NO3	377.47610;	;cas	60142-17-8;	;patent	US5260315;	;pmid	9134743	17263326	16971341	8953426	17252498	9371362;	;knapsack	C00025302;	;reaxys	5830236
chebi:117593				3-(3-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)F)N=N2)[C@@H](C)CO	C23H33FN6O4	476.545	InChI=1S/C23H33FN6O4/c1-16-11-30(17(2)14-31)22(32)8-5-9-29-12-20(26-27-29)15-34-21(16)13-28(3)23(33)25-19-7-4-6-18(24)10-19/h4,6-7,10,12,16-17,21,31H,5,8-9,11,13-15H2,1-3H3,(H,25,33)/t16-,17+,21+/m1/s1	VTXUSJLMEZRIOV-WWMYMODYSA-N		chebi:24995		lincs	LSM-29042;	;formula	C23H33FN6O4
chebi:83582				1,1',2-trilinoleoyl-2'-oleoyl cardiolipin(2-)		C81H142O17P2	(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-hydroxypropane-1,3-diyl (2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl bis(phosphate)	1449.93260	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	1,1',2-trilinoleoyl-2'-oleoyl CL(2-)	1'-[1,2-dilinoleoyl-sn-glycero-3-phospho]-3'-[1-linoleoyl-2-oleoyl-sn-glycero-3-phospho]-glycerol(2-)	InChI=1S/C81H144O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21-23,25-27,33-40,75-77,82H,5-20,24,28-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/b25-21-,26-22-,27-23-,37-33-,38-34-,39-35-,40-36-/t75?,76-,77-/m1/s1	WSEKMBMSQDAXBT-NBWTYSCASA-L	1'-[1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-3'-[1-(9Z,12Z-octadecadienoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho]-glycerol	CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(9Z))(2-)		chebi:72899		formula	C81H142O17P2
chebi:36923				antimonate(1-)		JCPLSHWCQUYGTN-UHFFFAOYSA-L	dihydroxidodioxidoantimonate(1-)	InChI=1S/2H2O.2O.Sb/h2*1H2;;;/q;;;-1;+2/p-2	[SbO2(OH)2](-)	187.77348	dihydrogen antimonate	H2O4Sb	[H]O[Sb]([O-])(=O)O[H]	H2SbO4(-)				gmelin	323701;	;formula	H2O4Sb
chebi:132993				pyroglutamylvalinate		5-oxoprolylvalinate	C10H15N2O4	L-pyroglutamyl-L-valinate	C([C@H]1NC(CC1)=O)(=O)N[C@H](C([O-])=O)C(C)C	DTSWLLBBGHRXQH-XPUUQOCRSA-M	InChI=1S/C10H16N2O4/c1-5(2)8(10(15)16)12-9(14)6-3-4-7(13)11-6/h5-6,8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/p-1/t6-,8-/m0/s1	p-Glu-Val(1-)	5-oxo-L-prolyl-L-valinate	227.237	(2S)-3-methyl-2-[(5-oxo-L-prolyl)amino]butanoate				formula	C10H15N2O4
chebi:93825				2-cyclohexyl-2-phenylacetic acid 2-(diethylamino)ethyl ester		C20H31NO2	CCN(CC)CCOC(=O)C(C1CCCCC1)C2=CC=CC=C2	InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3	317.466	AGJBLWCLQCKRJP-UHFFFAOYSA-N				lincs	LSM-4364;	;formula	C20H31NO2
chebi:3368				capillarisin		C16H12O7	Capillarisin	COc1c(O)cc2oc(Oc3ccc(O)cc3)cc(=O)c2c1O	NTKNGUAZSFAKEE-UHFFFAOYSA-N	316.263	InChI=1S/C16H12O7/c1-21-16-11(19)6-12-14(15(16)20)10(18)7-13(23-12)22-9-4-2-8(17)3-5-9/h2-7,17,19-20H,1H3				cas	56365-38-9;	;kegg	C08999;	;knapsack	C00002420;	;formula	C16H12O7
chebi:97936				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide		C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5	508.610	FBZDSUDTYUQYGJ-CRZMAGMNSA-N	InChI=1S/C28H36N4O5/c33-18-25-28-23(16-21(36-25)17-26(34)30-10-13-32-11-2-1-3-12-32)22-15-20(4-5-24(22)37-28)31-27(35)14-19-6-8-29-9-7-19/h4-9,15,21,23,25,28,33H,1-3,10-14,16-18H2,(H,30,34)(H,31,35)/t21-,23-,25-,28+/m0/s1	C28H36N4O5				lincs	LSM-9315;	;formula	C28H36N4O5
chebi:69089				glyasperin C		4-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol	RCZMWVKBVFOCEE-ZDUSSCGKSA-N	InChI=1S/C21H24O5/c1-12(2)4-6-16-19(24)10-20-17(21(16)25-3)8-13(11-26-20)15-7-5-14(22)9-18(15)23/h4-5,7,9-10,13,22-24H,6,8,11H2,1-3H3/t13-/m0/s1	COc1c(CC=C(C)C)c(O)cc2OC[C@H](Cc12)c1ccc(O)cc1O	356.41230	C21H24O5		chebi:77002		cas	142474-53-1;	;reaxys	5358177;	;formula	C21H24O5;	;pmid	16142649	22074222
chebi:77371				(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC(O)=O	C26H40O2	all-cis-hexacosa-8,11,14,17,20,23-hexaenoic acid	26:6(omega3)	384.59460	InChI=1S/C26H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-25H2,1H3,(H,27,28)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-	26:6(8Z,11Z,14Z,17Z,20Z,23Z)	8Z,11Z,14Z,17Z,20Z,23Z-hexacosahexaenoic acid	26:6n3	GLEIIPZRQAMQLG-KUBAVDMBSA-N	(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoic acid		chebi:25681	chebi:78866		reaxys	22804666;	;formula	C26H40O2;	;lipid_maps_instance	LMFA01030838
chebi:78653				(R)-edelfosine		(2R)-2-methoxy-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	1-O-Octadecyl-2-O-methyl-sn-glycero-3-phosphocholine	MHFRGQHAERHWKZ-HHHXNRCGSA-N	523.72630	InChI=1S/C27H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h27H,6-26H2,1-5H3/t27-/m1/s1	ET 18-OCH3	PC(O-18:0/O-1:0)	1-octadecyl-2-methyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC	C27H58NO6P		chebi:78652		reaxys	6376409;	;formula	C27H58NO6P;	;lipid_maps_instance	LMGP01040048
chebi:115952				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C	403.516	OTDLGAQSEPTCMV-AUSJPIAWSA-N	InChI=1S/C22H33N3O4/c1-14-11-23-15(2)13-29-19-10-17(24-21(26)16-6-5-7-16)8-9-18(19)22(27)25(3)12-20(14)28-4/h8-10,14-16,20,23H,5-7,11-13H2,1-4H3,(H,24,26)/t14-,15-,20+/m0/s1	C22H33N3O4		chebi:24995		lincs	LSM-27409;	;formula	C22H33N3O4
chebi:87166				3-hexenedioic acid		hex-3-enedioic acid	C6H8O4	144.12530	YHGNXQAFNHCBTK-UHFFFAOYSA-N	OC(=O)CC=CCC(O)=O	InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)		chebi:25789		formula	C6H8O4
chebi:43460				N-\{2'-[(4-fluorophenyl)amino]-4,4'-bipyridin-2-yl\}-4-methoxycyclohexanecarboxamide		ACGBFWCBVIXTPZ-UHFFFAOYSA-N	420.47930	C24H25FN4O2	N-{2'-[(4-fluorophenyl)amino]-4,4'-bipyridin-2-yl}-4-methoxycyclohexanecarboxamide	COC1CCC(CC1)C(=O)Nc1cc(ccn1)-c1ccnc(Nc2ccc(F)cc2)c1	InChI=1S/C24H25FN4O2/c1-31-21-8-2-16(3-9-21)24(30)29-23-15-18(11-13-27-23)17-10-12-26-22(14-17)28-20-6-4-19(25)5-7-20/h4-7,10-16,21H,2-3,8-9H2,1H3,(H,26,28)(H,27,29,30)		chebi:29347	chebi:25698		drugbank	DB08025;	;pdbechem	JNK;	;reaxys	26129689;	;formula	C24H25FN4O2
chebi:72696				cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)		QRNIDVBVORPNBX-YYZQHOFDSA-O	C61H67O34	5-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-3-yl 6-O-{(2E)-3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoyl}-2-O-{2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-beta-D-xylopyranosyl}-beta-D-glucopyranoside	COc1cc(\\C=C\\C(=O)O[C@H]2[C@@H](OC[C@@H](O)[C@@H]2O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\\C=C\\c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)O[C@H]2Oc2cc3c(O[C@@H]4O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)cc(OC)c1O	1344.16430	cyanidin 3-O-[6-O-(4-O-beta-D-glucopyranosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylopyranosyl)-beta-D-glucopyranosyl]-5-O-(6-O-malonyl-beta-D-glucopyranoside)	Arabidopsis anthocyanin A11	InChI=1S/C61H66O34/c1-82-35-13-25(14-36(83-2)46(35)73)6-12-43(70)94-56-45(72)32(66)21-86-60(56)95-57-52(79)49(76)40(22-84-42(69)11-5-24-3-8-28(9-4-24)87-58-53(80)50(77)47(74)38(20-62)91-58)93-61(57)90-37-18-29-33(88-55(37)26-7-10-30(64)31(65)15-26)16-27(63)17-34(29)89-59-54(81)51(78)48(75)39(92-59)23-85-44(71)19-41(67)68/h3-18,32,38-40,45,47-54,56-62,66,72,74-81H,19-23H2,1-2H3,(H4-,63,64,65,67,68,70,73)/p+1/b11-5+/t32-,38-,39-,40-,45+,47-,48-,49-,50+,51+,52+,53-,54-,56-,57-,58-,59-,60+,61-/m1/s1				reaxys	9114901;	;pmid	15807784	11830144	17600138;	;formula	C61H67O34;	;lipid_maps_instance	LMPK12010193
chebi:64455				benzenesulfonic acid		Benzenesulphonic acid	SRSXLGNVWSONIS-UHFFFAOYSA-N	C6H6O3S	Benzenemonosulfonic acid	Phenylsulfonic acid	OS(=O)(=O)c1ccccc1	InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)	Besylic acid	Benzene sulphonic acid	158.17500		chebi:73942		cas	98-11-3;	;beilstein	742513;	;wikipedia	Benzenesulfonic acid;	;formula	C6H6O3S;	;reaxys	742513
chebi:81103				Alisol A		InChI=1S/C30H50O5/c1-17(15-21(32)25(34)27(4,5)35)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32,34-35H,9-16H2,1-8H3/t17?,20-,21-,22-,24-,25+,28-,29-,30-/m0/s1	CC(C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1	HNOSJVWYGXOFRP-LYNXEXFZSA-N	490.71500	C30H50O5				cas	19885-10-0;	;kegg	C17459;	;formula	C30H50O5
chebi:127310				1-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[[(1-naphthalenylamino)-oxomethyl]amino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		NWLXXCWQRNKJOL-JPEBCFMRSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C(=O)NC5=CC=C(C=C5)C(F)(F)F	InChI=1S/C41H48F3N5O6/c1-26-23-49(27(2)25-50)38(51)34-22-32(45-39(52)47-35-14-9-12-29-11-5-6-13-33(29)35)19-20-36(34)55-28(3)10-7-8-21-54-37(26)24-48(4)40(53)46-31-17-15-30(16-18-31)41(42,43)44/h5-6,9,11-20,22,26-28,37,50H,7-8,10,21,23-25H2,1-4H3,(H,46,53)(H2,45,47,52)/t26-,27+,28-,37+/m0/s1	763.846	C41H48F3N5O6		chebi:24995		lincs	LSM-38869;	;formula	C41H48F3N5O6
chebi:61650				[3)-beta-D-galactopyranuronosyl-(1->3)-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-galactopyranurosyl-(1->]n		[->3)-beta-D-galactopyranuronosyl-(1->3)-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucopyranosyl-(1->4)-beta-D-galactopyranurosyl-(1->]n	type 1 capsular polysaccharide	(C18H28N2O14)n	type 1 polysaccharide				pmid	3624879;	;formula	(C18H28N2O14)n
chebi:123446				7-(trifluoromethyl)-1H-quinolin-4-one		C1=CC2=C(C=C1C(F)(F)F)NC=CC2=O	C10H6F3NO	213.156	OWPLFJSQLPTCHS-UHFFFAOYSA-N	InChI=1S/C10H6F3NO/c11-10(12,13)6-1-2-7-8(5-6)14-4-3-9(7)15/h1-5H,(H,14,15)				lincs	LSM-34888;	;formula	C10H6F3NO
chebi:128127				(8S,9S,10S)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		COC1=CC=CC=C1NC(=O)N2CCCCN3[C@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	C30H32N4O3	InChI=1S/C30H32N4O3/c1-37-28-10-3-2-9-25(28)32-30(36)33-15-4-5-16-34-26(19-33)29(27(34)20-35)23-13-11-22(12-14-23)24-8-6-7-21(17-24)18-31/h2-3,6-14,17,26-27,29,35H,4-5,15-16,19-20H2,1H3,(H,32,36)/t26-,27-,29+/m1/s1	496.601	WYTFSBUXHVGTCT-QQJNOOCOSA-N		chebi:18379		lincs	LSM-39682;	;formula	C30H32N4O3
chebi:89022				TG(18:0/14:0/18:0)[iso3]		Tracylglycerol(18:0/14:0/18:0)	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCCCCCCCCCCCC)=O	Tracylglycerol(50:0)	Triacylglycerol	MARPCPMDFOPPJX-UHFFFAOYSA-N	1-Stearoyl-2-myristoyl-3-stearoyl-glycerol	TAG(50:0)	TG(18:0/14:0/18:0)	835.375	InChI=1S/C53H102O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3	TAG(18:0/14:0/18:0)	C53H102O6	3-(octadecanoyloxy)-2-(tetradecanoyloxy)propyl octadecanoate	TG(50:0)	Triglyceride		chebi:17855		hmdb	HMDB10427;	;pmid	20671299;	;formula	C53H102O6
chebi:106055				4-amino-3-(2-furanyl)-1H-1,2,4-triazole-5-thione		C1=COC(=C1)C2=NNC(=S)N2N	182.204	C6H6N4OS	XLYBWYJEEHPZMQ-UHFFFAOYSA-N	InChI=1S/C6H6N4OS/c7-10-5(8-9-6(10)12)4-2-1-3-11-4/h1-3H,7H2,(H,9,12)				lincs	LSM-17416;	;formula	C6H6N4OS
chebi:80765				Squalamine		C34H65N3O5S	InChI=1S/C34H65N3O5S/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)/t24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-/m1/s1	627.96200	UIRKNQLZZXALBI-MSVGPLKSSA-N	CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NCCCNCCCCN)OS(O)(=O)=O		chebi:3098		cas	148717-90-2;	;kegg	C16841;	;knapsack	C00029041;	;formula	C34H65N3O5S
chebi:27547		chebi:27361	chebi:10108		zeaxanthin		anchovyxanthin	InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1	(3R,3'R)-dihydroxy-beta,beta-carotene	JKQXZKUSFCKOGQ-QAYBQHTQSA-N	all-trans-beta-carotene-3,3'-diol	C40H56O2	(3R,3'R)-beta,beta-carotene-3,3'-diol	zeaxanthin	568.87144	CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C	Zeaxanthin	beta,beta-carotene-3,3'-diol				wikipedia	Zeaxanthin;	;beilstein	2068416;	;kegg	C06098;	;formula	C40H56O2;	;lipid_maps_instance	LMPR01070261;	;cas	144-68-3;	;metacyc	CPD1F-130;	;knapsack	C00000931
chebi:131920				isonocardicin C dizwitterion		CWTCWGGPTVMMLT-INDMIFKZSA-N	(2S)-2-azaniumyl-4-{4-[(1R)-1-azaniumyl-2-({(3S)-1-[(R)-carboxylato(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl}amino)-2-oxoethyl]phenoxy}butanoate	isonocardicin C	[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)[O-])=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@@H](C([O-])=O)[NH3+])[NH3+])=O	InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/t16-,17-,18+,19+/m0/s1	C23H26N4O8	486.475		chebi:78608		metacyc	CPD-9416;	;formula	C23H26N4O8
chebi:57706				4-oxobutanoate		4-oxobutanoate	succinate semialdehyde	UIUJIQZEACWQSV-UHFFFAOYSA-M	C4H5O3	[O-]C(=O)CCC=O	InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)/p-1	101.08070		chebi:71944	chebi:35974		formula	C4H5O3
chebi:131106				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		KOKOKXHYQUPZOB-QTGLSOTKSA-N	C36H49N3O6S	InChI=1S/C36H49N3O6S/c1-26-14-17-32(18-15-26)46(42,43)37-31-16-19-34-33(21-31)36(41)39(28(3)25-40)22-27(2)35(44-20-10-9-11-29(4)45-34)24-38(5)23-30-12-7-6-8-13-30/h6-8,12-19,21,27-29,35,37,40H,9-11,20,22-25H2,1-5H3/t27-,28-,29-,35+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4	651.858		chebi:24995		lincs	LSM-42654;	;formula	C36H49N3O6S
chebi:2928				Auriculine		InChI=1S/C31H45NO8/c1-18(2)7-9-20-14-23(30(37)38-17-22-11-13-32-12-5-6-24(22)32)15-21(10-8-19(3)4)29(20)40-31-28(36)27(35)26(34)25(16-33)39-31/h7-8,14-15,22,24-28,31,33-36H,5-6,9-13,16-17H2,1-4H3/t22-,24-,25-,26-,27+,28-,31+/m1/s1	FQXZITIIHQHGBC-KRYJLITLSA-N	559.692	C31H45NO8	Auriculine	CC(C)=CCc1cc(cc(CC=C(C)C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@H]1CCN2CCC[C@H]12		chebi:78618		cas	22595-00-2;	;kegg	C10280;	;knapsack	C00002081;	;formula	C31H45NO8
chebi:95912				N-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide		C28H35N3O6S	InChI=1S/C28H35N3O6S/c1-20-17-31(21(2)19-32)38(35,36)26-9-8-22(10-13-28(34)11-4-5-12-28)15-24(26)37-25(20)18-30(3)27(33)23-7-6-14-29-16-23/h6-9,14-16,20-21,25,32,34H,4-5,11-12,17-19H2,1-3H3/t20-,21+,25-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)C4=CN=CC=C4)[C@H](C)CO	WKIFXSCDZKRENS-BKSPAHHJSA-N	541.661		chebi:25529		lincs	LSM-7291;	;formula	C28H35N3O6S
chebi:32486				L-phenylalaninate		164.18120	N[C@@H](Cc1ccccc1)C([O-])=O	(2S)-2-amino-3-phenylpropanoate	L-phenylalanine anion	COLNVLDHVKWLRT-QMMMGPOBSA-M	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1/t8-/m0/s1	C9H10NO2	L-phenylalaninate		chebi:59814	chebi:32504		beilstein	4136718;	;gmelin	329084;	;reaxys	4136718;	;formula	C9H10NO2;	;pmid	21956539
chebi:90393				(4Z)-7-\{5-[([1,1'-biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl\}hept-4-enoic acid		IOFUFYLETVNNRF-UPHRSURJSA-N	C1(C(C(CC1=O)OCC2=CC=C(C=C2)C=3C=CC=CC3)CC/C=C\\CCC(O)=O)N4CCOCC4	InChI=1S/C29H35NO5/c31-26-20-27(35-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-34-19-17-30/h1-5,8-9,12-15,25,27,29H,6-7,10-11,16-21H2,(H,32,33)/b2-1-	477.593	(4Z)-7-{5-[([1,1'-biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl}hept-4-enoic acid	C29H35NO5		chebi:36140	chebi:25698	chebi:35871		formula	C29H35NO5
chebi:96512				N-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide		MNWVVWQDNRNIMM-FHAGJXEFSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)[C@H](C)CO	C26H34FN3O6S2	567.696	InChI=1S/C26H34FN3O6S2/c1-19-16-30(20(2)18-31)38(34,35)26-12-11-21(8-7-13-28(3)4)14-24(26)36-25(19)17-29(5)37(32,33)23-10-6-9-22(27)15-23/h6,9-12,14-15,19-20,25,31H,13,16-18H2,1-5H3/t19-,20-,25+/m1/s1		chebi:35358		lincs	LSM-7891;	;formula	C26H34FN3O6S2
chebi:91227				2-hydroxyspirilloxanthin		(3E,3'E)-1,1'-dimethoxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-caroten-2-ol	InChI=1S/C42H60O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-32,40,43H,33H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+	spirilloxanthin-2-ol	612.926	AVHQKPCIRVFOIC-MRLRKSOKSA-N	2-hydroxyspirilloxanthin	C(=C(\\C=C\\CC(OC)(C)C)/C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(C(OC)(C)C)O)\\C)\\C)\\C)/C)/C	C42H60O3		chebi:35329		metacyc	CPD-16861;	;formula	C42H60O3
chebi:73053				O-[(5Z)-dodecenoyl]carnitine		cis-5-dodecenoylcarnitine	C19H35NO4	4-[(5Z)-dodec-5-enoyloxy]-4-(trimethylammonio)butanoate	InChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(20(2,3)4)15-16-18(21)22/h10-11,17H,5-9,12-16H2,1-4H3/b11-10-	341.48550	ZBZBZKZOFHGNRD-KHPPLWFESA-N	4-[(5Z)-dodec-5-enoyloxy]-4-(trimethylazaniumyl)butanoate	CCCCCC\\C=C/CCCC(=O)OC(CCC([O-])=O)[N+](C)(C)C		chebi:86065		pmid	23315938;	;formula	C19H35NO4
chebi:123990				1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C27H38N4O6S/c1-17(2)28-27(34)30(6)15-25-19(4)14-31(20(5)16-32)26(33)23-13-21(9-12-24(23)37-25)29-38(35,36)22-10-7-18(3)8-11-22/h7-13,17,19-20,25,29,32H,14-16H2,1-6H3,(H,28,34)/t19-,20+,25+/m1/s1	HJQIIGSKSQOFKI-RNHFSVANSA-N	546.681	C27H38N4O6S	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO		chebi:35358		lincs	LSM-35432;	;formula	C27H38N4O6S
chebi:109738				4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]thio]-1-oxoethyl]amino]benzoic acid		LFEVDFNYMWKMJP-UHFFFAOYSA-N	CC1=CC(=CC=C1)NC2=NN=C(S2)SCC(=O)NC3=CC=C(C=C3)C(=O)O	400.477	C18H16N4O3S2	InChI=1S/C18H16N4O3S2/c1-11-3-2-4-14(9-11)20-17-21-22-18(27-17)26-10-15(23)19-13-7-5-12(6-8-13)16(24)25/h2-9H,10H2,1H3,(H,19,23)(H,20,21)(H,24,25)		chebi:48470		lincs	LSM-21166;	;formula	C18H16N4O3S2
chebi:16776		chebi:9387	chebi:20636	chebi:15192		tabersonine		336.42754	C21H24N2O2	methyl (5alpha,12beta,19alpha)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylate	Tabersonine	(5alpha,12beta,19alpha)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylic acid, methyl ester	[H][C@@]12N3CC[C@]11C(Nc4ccccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC	InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1	methyl 2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidine-3-carboxylate	Tabersonin	FNGGIPWAZSFKCN-ACRUOGEOSA-N		chebi:38481		cas	4429-63-4;	;kegg	C09244;	;formula	C21H24N2O2;	;beilstein	50163;	;pmid	23137274	16667836;	;knapsack	C00001773;	;reaxys	50163
chebi:38666				(R)-flurbiprofen		C15H13FO2	C[C@@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1	(2R)-2-(2-fluoro-[1,1'-biphenyl-4-yl])propanoic acid	Tarenflurbil	(2R)-2-(2-fluorobiphenyl-4-yl)propanoic acid	InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1	SYTBZMRGLBWNTM-SNVBAGLBSA-N	(-)-(2R)-2-(2-fluorobiphenyl-4-yl)propanoic acid	244.26092	Flurizan	(R)-2-fluoro-alpha-methyl(1,1'-biphenyl)-4-acetic acid		chebi:5130		beilstein	5745751	4686157;	;cas	51543-40-9;	;formula	C15H13FO2
chebi:95212				3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one		288.425	FMGSKLZLMKYGDP-UHFFFAOYSA-N	InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3	CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C	C19H28O2				lincs	LSM-6506;	;formula	C19H28O2
chebi:109944				3-[[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		491.580	C28H33N3O5	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CC3)O[C@@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)[C@@H](C)CO	UQQOYFSIYPJILQ-HHJKRLRDSA-N	InChI=1S/C28H33N3O5/c1-18-14-31(19(2)17-32)27(33)24-12-21(10-9-20-7-8-20)13-29-26(24)36-25(18)16-30(3)15-22-5-4-6-23(11-22)28(34)35/h4-6,11-13,18-20,25,32H,7-8,14-17H2,1-3H3,(H,34,35)/t18-,19+,25-/m1/s1		chebi:22723		lincs	LSM-21371;	;formula	C28H33N3O5
chebi:23098				chiro-inositol		C6H12O6	chiro-inositol	chiro-inositols		chebi:24848		formula	C6H12O6
chebi:79759				17beta-hydroxyestr-5(10)-en-3-one		C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@H]2O	Prenortestosterone	C18H26O2	Delta(5,10)-dehydro-19-nordihydrotestosterone	InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h14-17,20H,2-10H2,1H3/t14-,15-,16+,17+,18+/m1/s1	17beta-hydroxyestr-5(10)-en-3-one	BAZGVDKAIHZPOH-ZBRFXRBCSA-N	274.39780		chebi:47788		kegg	C15257;	;reaxys	2217709;	;formula	C18H26O2
chebi:122081				3,4-dichloro-N-(2-thiophen-2-ylethyl)benzamide		InChI=1S/C13H11Cl2NOS/c14-11-4-3-9(8-12(11)15)13(17)16-6-5-10-2-1-7-18-10/h1-4,7-8H,5-6H2,(H,16,17)	C13H11Cl2NOS	FYAHRWNNCHTIRH-UHFFFAOYSA-N	300.205	C1=CSC(=C1)CCNC(=O)C2=CC(=C(C=C2)Cl)Cl				lincs	LSM-33524;	;formula	C13H11Cl2NOS
chebi:5532				Graminiliatrin		Graminiliatrin	CC(=O)OC\\C=C(\\C)C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@H](O)[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	434.437	CENDVHAKXFHGQA-ZVKKVVLCSA-N	InChI=1S/C22H26O9/c1-9(5-6-27-11(3)23)19(25)29-12-7-22(8-28-22)14-15(21(4)18(31-21)16(14)24)17-13(12)10(2)20(26)30-17/h5,12-18,24H,2,6-8H2,1,3-4H3/b9-5-/t12-,13-,14+,15+,16+,17+,18-,21+,22+/m1/s1	C22H26O9		chebi:37667		cas	53142-34-0;	;kegg	C09469;	;knapsack	C00003295;	;formula	C22H26O9
chebi:73491				Glu-Asp-Ile		CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(O)=O	L-Glu-L-Asp-L-Ile	C15H25N3O8	InChI=1S/C15H25N3O8/c1-3-7(2)12(15(25)26)18-14(24)9(6-11(21)22)17-13(23)8(16)4-5-10(19)20/h7-9,12H,3-6,16H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)(H,25,26)/t7-,8-,9-,12-/m0/s1	L-alpha-glutamyl-L-alpha-aspartyl-L-isoleucine	375.37430	EDI	IESFZVCAVACGPH-PEFMBERDSA-N	E-D-I		chebi:47923		formula	C15H25N3O8
chebi:61252				alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(2-)		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O	InChI=1S/C73H122O22P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-88-96(84,85)95-97(86,87)94-73-67(82)65(80)69(61(47-76)91-73)92-72-68(83)70(63(78)60(46-75)90-72)93-71-66(81)64(79)62(77)59(45-74)89-71/h23,25,27,29,31,33,35,37,39,41,43,59-83H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/p-2/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,72+,73-/m1/s1	alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-di-trans,octa-cis-undecaprenol	USQFNTGHPUIHAS-KQIVHAJBSA-L	C73H120O22P2	1411.66820				pmid	10485283	11001941	8759843	1087284;	;formula	C73H120O22P2
chebi:65743				dendrocandin C		InChI=1S/C16H18O5/c1-20-14(7-10-3-5-12(17)6-4-10)11-8-13(18)16(19)15(9-11)21-2/h3-6,8-9,14,17-19H,7H2,1-2H3/t14-/m0/s1	5-[(1S)-2-(4-hydroxyphenyl)-1-methoxyethyl]-3-methoxybenzene-1,2-diol	(S)-3,4,4'-trihydroxy-5,alpha-dimethoxybibenzyl	NETURQQBHBZIMJ-AWEZNQCLSA-N	C16H18O5	CO[C@@H](Cc1ccc(O)cc1)c1cc(O)c(O)c(OC)c1	290.31110		chebi:51683		reaxys	19477771;	;formula	C16H18O5;	;pmid	19182417
chebi:106999				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C28H44F3N3O5	IUWUHICBQVKRRR-AIFLQVKLSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	InChI=1S/C28H44F3N3O5/c1-19-16-34(20(2)18-35)27(37)23-15-22(32(4)5)10-11-24(23)39-21(3)9-7-8-14-38-25(19)17-33(6)26(36)12-13-28(29,30)31/h10-11,15,19-21,25,35H,7-9,12-14,16-18H2,1-6H3/t19-,20-,21-,25+/m0/s1	559.662		chebi:24995		lincs	LSM-18353;	;formula	C28H44F3N3O5
chebi:32408				parinaric acid		C18:4 (n-3)	18:4 (n-3)	IJTNSXPMYKJZPR-UHFFFAOYSA-N	parinaric acids	276.41372	CCC=CC=CC=CC=CCCCCCCCC(O)=O	9,11,13,15-octadecatetraenoic acid	octadeca-9,11,13,15-tetraenoic acid	InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)	parinaric acid	C18H28O2		chebi:37810		cas	18427-44-6;	;pmid	3718970	7007869	1869548	2765524;	;formula	C18H28O2;	;reaxys	14517902
chebi:86777				lignin cw compound-214		AZIBMKPGGXQZNK-UHFFFAOYSA-N	C23H26O9	CC(=O)OCC(C(C=1C=CC(=C(C1)OC)OC(C)=O)OC(C)=O)OC2=CC=CC=C2OC	InChI=1S/C23H26O9/c1-14(24)29-13-22(32-19-9-7-6-8-18(19)27-4)23(31-16(3)26)17-10-11-20(30-15(2)25)21(12-17)28-5/h6-12,22-23H,13H2,1-5H3	446.157682412		chebi:36054		formula	C23H26O9
chebi:37638		chebi:467	chebi:18833		(alpha-D-mannosyl)9-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol		(alpha-D-Mannosyl)9-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol	(alpha-D-mannosyl)9beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol		chebi:18341		kegg	C05869
chebi:52919				carbocyanin DBTC(1+)		CDUZMYHPBLVJHK-UHFFFAOYSA-N	479.67900	[H]C(=C(C)C([H])=C1Sc2ccc3ccccc3c2N1CC)c1sc2ccc3ccccc3c2[n+]1CC	C30H27N2S2	carbocyanin DBTC cation	1-ethyl-2-[3-(1-ethylnaphtho[1,2-d][1,3]thiazol-2(1H)-ylidene)-2-methylprop-1-en-1-yl]naphtho[1,2-d][1,3]thiazol-1-ium	InChI=1S/C30H27N2S2/c1-4-31-27(33-25-16-14-21-10-6-8-12-23(21)29(25)31)18-20(3)19-28-32(5-2)30-24-13-9-7-11-22(24)15-17-26(30)34-28/h6-19H,4-5H2,1-3H3/q+1				formula	C30H27N2S2
chebi:132235				(R)-3,4-methylenedioxy-N-ethylamphetamine		C12H17NO2	C(C1=CC2=C(C=C1)OCO2)[C@H](NCC)C	207.269	PVXVWWANJIWJOO-SECBINFHSA-N	InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3/t9-/m1/s1	(2R)-1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine		chebi:132234		reaxys	8767819;	;formula	C12H17NO2
chebi:62955				sodium 2-(N-morpholino)ethanesulfonate		2-(N-Morpholino)ethanesulfonic acid sodium salt	Sodium 4-morpholin-1-ylethylsulphonate	MES sodium salt	4-Morpholineethanesulfonic acid, sodium salt (1:1)	sodium 2-(morpholin-4-yl)ethanesulfonate	C6H12NNaO4S	MES-Na	217.21900	InChI=1S/C6H13NO4S.Na/c8-12(9,10)6-3-7-1-4-11-5-2-7;/h1-6H2,(H,8,9,10);/q;+1/p-1	sodium MES	IRHWMYKYLWNHTL-UHFFFAOYSA-M	4-Morpholineethanesulfonic acid, sodium salt	[Na+].[O-]S(=O)(=O)CCN1CCOCC1	sodium 2-morpholin-4-ylethanesulfonate				cas	71119-23-8;	;beilstein	3765682;	;reaxys	3765682;	;formula	C6H12NNaO4S
chebi:58407				isoscoparin-7-olate		461.39550	InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/p-1/t15-,18-,20+,21-,22+/m1/s1	KOMUHHCFAXYRPO-DGHBBABESA-M	(1S)-1,5-anhydro-1-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol	C22H21O11	COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc2o1				metacyc	ISOSCOPARIN;	;formula	C22H21O11
chebi:6430				Leurosine		Vinleurosine	C46H56N4O9	808.960	CC[C@]12C[N@@]3C[C@@H](C[C@@](C(=O)OC)(c4[nH]c5ccccc5c4CC3)c3cc4c(cc3OC)N(C)[C@@H]3[C@]44CCN5CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)[C@H]1O2	LPGWZGMPDKDHEP-HLTPFJCJSA-N	Leurosine	InChI=1S/C46H56N4O9/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(55-5)22-33(30)48(4)38(44)46(54,41(53)57-7)39(42)58-26(3)51)45(40(52)56-6)23-27-24-49(25-43(9-2)36(27)59-43)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3/t27-,36-,37+,38-,39-,42-,43+,44-,45+,46+/m1/s1				cas	23360-92-1;	;kegg	C09219;	;knapsack	C00001744;	;formula	C46H56N4O9
chebi:5441				glyburide		5-chloro-N-(2-(4-((((cyclohexylamino)carbonyl)amino)sulfonyl)phenyl)ethyl)-2-methoxybenzamide	glibenclamide	5-chloro-N-(2-{4-[N-(N-cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide	ZNNLBTZKUZBEKO-UHFFFAOYSA-N	1-(p-(2-(5-chloro-2-methoxybenzamido)ethyl)benzenesulfonyl)-3-cyclohexylurea	Diabeta	glibenclamidum	InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)	Micronase	glibenclamida	COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1	Glyburide	494.00400	1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfonyl)-3-cyclohexylurea	Glynase	C23H28ClN3O5S		chebi:76983		wikipedia	Glibenclamide;	;cas	10238-21-8;	;lincs	LSM-2811;	;kegg	D00336	C07022;	;formula	C23H28ClN3O5S;	;patent	NL6610580	US3454635	NL6603398;	;beilstein	2230085;	;drugbank	DB01016;	;pmid	16081479	20797618
chebi:92549				2-oxo-1,4-dihydroquinazoline-3-carboxylic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester		315.368	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)N3CC4=CC=CC=C4NC3=O	NWXCDQHBVVPPTL-PBWFPOADSA-N	C17H21N3O3	InChI=1S/C17H21N3O3/c1-19-12-6-7-13(19)9-14(8-12)23-17(22)20-10-11-4-2-3-5-15(11)18-16(20)21/h2-5,12-14H,6-10H2,1H3,(H,18,21)/t12-,13+,14?				lincs	LSM-2686;	;formula	C17H21N3O3
chebi:116663				(2S,3S,3aR,9bR)-7-(1-cyclohexenyl)-1-[2-(dimethylamino)-1-oxoethyl]-3-(hydroxymethyl)-6-oxo-N-(2-thiazolyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CN(C)CC(=O)N1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CCCCC4)[C@@H]([C@H]1C(=O)NC5=NC=CS5)CO	ZANSJMBDKCDFCX-HXHBTQRASA-N	InChI=1S/C25H31N5O4S/c1-28(2)13-20(32)30-21-17(18(14-31)22(30)23(33)27-25-26-10-11-35-25)12-29-19(21)9-8-16(24(29)34)15-6-4-3-5-7-15/h6,8-11,17-18,21-22,31H,3-5,7,12-14H2,1-2H3,(H,26,27,33)/t17-,18-,21+,22-/m0/s1	497.612	C25H31N5O4S		chebi:22475		lincs	LSM-28118;	;formula	C25H31N5O4S
chebi:28126		chebi:1993	chebi:20508		5,6,7-trimethoxycoumarin		5,6,7-trimethoxy-2H-1-benzopyran-2-one	fraxinol methyl ether	5,6,7-trimethoxy-2H-chromen-2-one	FOBNRKTURPWTQX-UHFFFAOYSA-N	InChI=1S/C12H12O5/c1-14-9-6-8-7(4-5-10(13)17-8)11(15-2)12(9)16-3/h4-6H,1-3H3	236.22070	C12H12O5	COc1cc2oc(=O)ccc2c(OC)c1OC	5,6,7-Trimethoxycoumarin		chebi:35618		kegg	C09313;	;formula	C12H12O5;	;cas	55085-47-7;	;reaxys	240375;	;knapsack	C00002501;	;pmid	14661854	11295313	9434601	18058380	17613825
chebi:113519				N-(2-aminophenyl)-4-[[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl-methylamino]methyl]benzamide		DAHNEQAICFEUKA-XJGOYTCSSA-N	InChI=1S/C30H41N7O4/c1-21-16-36(22(2)19-38)29(39)9-6-14-37-25(15-32-34-37)20-41-28(21)18-35(3)17-23-10-12-24(13-11-23)30(40)33-27-8-5-4-7-26(27)31/h4-5,7-8,10-13,15,21-22,28,38H,6,9,14,16-20,31H2,1-3H3,(H,33,40)/t21-,22-,28+/m1/s1	C30H41N7O4	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@H](C)CO	563.692		chebi:22702		lincs	LSM-24926;	;formula	C30H41N7O4
chebi:49920		chebi:30438	chebi:49919		thallium(1+)		thallium(I) cation	thallium(1+) ion	InChI=1S/Tl/q+1	[Tl+]	THALLIUM (I) ION	Thallium, ion (Tl1+)	204.38330	ZLUSCZLCHQSJRU-UHFFFAOYSA-N	thallium(1+)	Tl	Tl(+)		chebi:37109		cas	22537-56-0;	;pdbechem	TL;	;gmelin	15215;	;formula	204.38330	Tl
chebi:112681				6-(4-chlorophenyl)-2-methyl-3-pyridinecarboxylic acid methyl ester		CC1=C(C=CC(=N1)C2=CC=C(C=C2)Cl)C(=O)OC	OOEFUVBZCSVRNB-UHFFFAOYSA-N	InChI=1S/C14H12ClNO2/c1-9-12(14(17)18-2)7-8-13(16-9)10-3-5-11(15)6-4-10/h3-8H,1-2H3	C14H12ClNO2	261.704				lincs	LSM-24091;	;formula	C14H12ClNO2
chebi:9552				Thiogalactoside		Thiogalactoside	OC[C@H]1O[C@@H](S[*])[C@H](O)[C@@H](O)[C@H]1O	C6H11O5SR				kegg	C02327;	;formula	C6H11O5SR
chebi:8810				Resiniferonol		C20H28O6	XJOIANWCBZYENR-IXUTXISSSA-N	C[C@@H]1C[C@](O)([C@H](O)[C@@H]2C=C(CO)C[C@@]3(O)[C@@H](C=C(C)C3=O)[C@@]12O)C(C)=C	Resiniferonol	InChI=1S/C20H28O6/c1-10(2)18(24)7-12(4)20(26)14(17(18)23)6-13(9-21)8-19(25)15(20)5-11(3)16(19)22/h5-6,12,14-15,17,21,23-26H,1,7-9H2,2-4H3/t12-,14+,15-,17-,18-,19-,20-/m1/s1	364.433				cas	57444-60-7;	;kegg	C09178;	;knapsack	C00003477;	;formula	C20H28O6
chebi:19761				2-phenanthryl sulfate		2-phenanthrylsulfate	2-phenanthryl sulfate	C14H9O4S	[O-]S(=O)(=O)Oc1ccc2c(ccc3ccccc23)c1	InChI=1S/C14H10O4S/c15-19(16,17)18-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9H,(H,15,16,17)/p-1	YCNZBVHCFDPEAJ-UHFFFAOYSA-M	273.28486		chebi:25964		um-bbd_compid	c0537;	;formula	C14H9O4S
chebi:106382				1-[[(2R,3S)-8-(2-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		C25H33FN4O4	CCCNC(=O)N(C)C[C@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC=C3F)[C@@H](C)CO)C	InChI=1S/C25H33FN4O4/c1-5-10-27-25(33)29(4)14-22-16(2)13-30(17(3)15-31)24(32)20-11-18(12-28-23(20)34-22)19-8-6-7-9-21(19)26/h6-9,11-12,16-17,22,31H,5,10,13-15H2,1-4H3,(H,27,33)/t16-,17-,22-/m0/s1	472.553	OSFPASGWEYOZJM-HOIFWPIMSA-N				lincs	LSM-17741;	;formula	C25H33FN4O4
chebi:94789				1-[(2,3,4-trimethoxyphenyl)methyl]piperazine		UHWVSEOVJBQKBE-UHFFFAOYSA-N	266.337	C14H22N2O3	COC1=C(C(=C(C=C1)CN2CCNCC2)OC)OC	InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3				lincs	LSM-5938;	;formula	C14H22N2O3
chebi:38140				(1R,2R)-1,2-dihydronaphthalene-1,2-diol		(1R,2R)-1,2-dihydronaphthalene-1,2-diol	InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10-/m1/s1	QPUHWUSUBHNZCG-NXEZZACHSA-N	162.18520	O[C@@H]1C=Cc2ccccc2[C@H]1O	C10H10O2		chebi:27039		beilstein	1366285;	;reaxys	1366285;	;formula	C10H10O2
chebi:119100				3,5-dichloro-N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]ethyl]benzamide		C22H25Cl2N3O4	KCRDNBZRFZAOKR-VAMGGRTRSA-N	C1C[C@H]([C@H](O[C@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NC(=O)CC3=CC=CC=N3	InChI=1S/C22H25Cl2N3O4/c23-15-9-14(10-16(24)11-15)22(30)26-8-6-18-4-5-19(20(13-28)31-18)27-21(29)12-17-3-1-2-7-25-17/h1-3,7,9-11,18-20,28H,4-6,8,12-13H2,(H,26,30)(H,27,29)/t18-,19-,20-/m1/s1	466.358				lincs	LSM-30549;	;formula	C22H25Cl2N3O4
chebi:105074				3-[[4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)-1-piperidinyl]-oxomethyl]-4,5-dihydro-1H-pyridazin-6-one		C1CC(=O)NN=C1C(=O)N2CCC(CC2)(CC3=CC=C(C=C3)Cl)CO	363.839	C18H22ClN3O3	InChI=1S/C18H22ClN3O3/c19-14-3-1-13(2-4-14)11-18(12-23)7-9-22(10-8-18)17(25)15-5-6-16(24)21-20-15/h1-4,23H,5-12H2,(H,21,24)	ARDAJBPAFNRCTM-UHFFFAOYSA-N				lincs	LSM-16437;	;formula	C18H22ClN3O3
chebi:89994				PC(o-24:0/18:3(9Z,12Z,15Z))		O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])CCCCCCCCCCCCCCCCCCCCCCCC	Lecithin	PC(42:3)	GPCho(42:3)	854.275	NIIFWBWRLRQUHB-LSTCNRAPSA-N	1-Lignoceryl-2-alpha-linolenoyl-sn-glycero-3-phosphocholine	GPCho(24:0/18:3)	Phosphatidylcholine(24:0/18:3n3)	InChI=1S/C50H96NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-45-55-47-49(48-57-59(53,54)56-46-44-51(3,4)5)58-50(52)43-41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,29,49H,6-8,10,12-14,16,18-20,22-28,30-48H2,1-5H3/b11-9-,17-15-,29-21-/t49-/m1/s1	Phosphatidylcholine(42:3)	PC(24:0/18:3n3)	PC(O-42:3)	PC(24:0/18:3w3)	C50H96NO7P	1-Lignoceryl-2-a-linolenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(24:0/18:3)	GPCho(24:0/18:3w3)	Phosphatidylcholine(24:0/18:3w3)	GPCho(24:0/18:3n3)	PC ae C42:3	trimethyl(2-{[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(tetracosyloxy)propyl phosphonato]oxy}ethyl)azanium	PC(24:0/18:3)		chebi:36313		hmdb	HMDB13459;	;pmid	24023812;	;formula	C50H96NO7P
chebi:130484				N-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h13-18,20,25-28,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27+,33-/m1/s1	PRNQDRDIWPOXBY-HYHRRZRMSA-N	608.813	C35H52N4O5	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4CCCCC4		chebi:24995		lincs	LSM-42033;	;formula	C35H52N4O5
chebi:16675		chebi:8663	chebi:26418	chebi:44529		quinolinic acid		Quinolinic acid	Pyridine-2,3-dicarboxylate	GJAWHXHKYYXBSV-UHFFFAOYSA-N	InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)	167.11890	OC(=O)c1cccnc1C(O)=O	QUINOLINIC ACID	pyridine-2,3-dicarboxylic acid	C7H5NO4	2,3-Pyridinedicarboxylic acid		chebi:36112		wikipedia	Quinolinic_acid;	;pdbechem	NTM;	;kegg	C03722;	;formula	C7H5NO4;	;cas	89-00-9;	;knapsack	C00007381;	;reaxys	137110;	;beilstein	137110;	;hmdb	HMDB00232;	;gmelin	201344;	;drugbank	DB01796;	;pmid	8724297	11462760	16008534	11226705
chebi:85182				dasabuvir		NBRBXGKOEOGLOI-UHFFFAOYSA-N	C1=C(C=C2C(=C1)C=C(C=C2)C3=CC(=CC(=C3OC)C(C)(C)C)N4C=CC(NC4=O)=O)NS(C)(=O)=O	dasabuvir	N-{6-[3-tert-butyl-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl]naphthalen-2-yl}methanesulfonamide	493.577	C26H27N3O5S	InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31)	ABT 333		chebi:35618	chebi:35358		wikipedia	Dasabuvir;	;kegg	D10553;	;formula	C26H27N3O5S;	;cas	1132935-63-7;	;reaxys	19076087;	;pmid	25706092	25674658	25665437	25582226	25646891	25680759	25534735	25365973
chebi:65925				fukanefuromarin E		C25H28O5	VQRPFWMTIIMDKU-KFRXIPAMSA-N	2,3-dihydro-7-methoxy-2S*,3R*-dimethyl-3-[4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl]-furo[3,2-c]coumarin	InChI=1S/C25H28O5/c1-15(11-19-12-16(2)14-28-19)7-6-10-25(4)17(3)29-23-20-9-8-18(27-5)13-21(20)30-24(26)22(23)25/h7-9,12-14,17H,6,10-11H2,1-5H3/b15-7+/t17-,25-/m0/s1	(2S*,3R*)-7-methoxy-2,3-dimethyl-3-[(3E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-en-1-yl]-2,3-dihydro-4H-furo[3,2-c]chromen-4-one	COc1ccc2c3O[C@@H](C)[C@](C)(CC\\C=C(/C)Cc4cc(C)co4)c3c(=O)oc2c1	408.48680		chebi:35618		pmid	15467238;	;formula	C25H28O5;	;reaxys	9972943
chebi:17672		chebi:23005	chebi:3389	chebi:41567	chebi:13942		carbamoyl phosphate		carbamic phosphoric monoanhydride	Carbamoyl phosphate	PHOSPHORIC ACID MONO(FORMAMIDE)ESTER	monocarbamoyl phosphate	aminocarbonyl dihydrogen phosphate	NC(=O)OP(O)(O)=O	141.01996	InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)	carbamoyl dihydrogen phosphate	FFQKYPRQEYGKAF-UHFFFAOYSA-N	CH4NO5P	Carbamyl phosphate		chebi:16826		cas	590-55-6;	;pdbechem	CP;	;kegg	C00169;	;knapsack	C00007513;	;formula	CH4NO5P
chebi:69600				Pendolmycin		C22H31N3O2	(2S,5S)-5-(Hydroxymethyl)-2-isopropyl-1-methyl-9-(2-methyl-3-buten-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one	CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)NC1=O)c23)C(C)(C)C=C	InChI=1S/C22H31N3O2/c1-7-22(4,5)16-8-9-17-18-14(11-23-19(16)18)10-15(12-26)24-21(27)20(13(2)3)25(17)6/h7-9,11,13,15,20,23,26H,1,10,12H2,2-6H3,(H,24,27)/t15-,20-/m0/s1	JPJWIAYMFHOJRY-YWZLYKJASA-N	369.50040				cas	119375-01-8;	;pmid	21977916;	;formula	C22H31N3O2
chebi:86761				lignin cw compound-2071		C28H30O10	526.18389716	SDHOZRVWTSQKFS-TXIFHQBJSA-N	COC=1C=CC=C(C1O[C@H](COC(\\C=C\\C2=CC=C(C=C2)O)=O)[C@@H](C3=CC(=C(C(=C3)OC)O)OC)O)OC	InChI=1S/C28H30O10/c1-33-20-6-5-7-21(34-2)28(20)38-24(16-37-25(30)13-10-17-8-11-19(29)12-9-17)26(31)18-14-22(35-3)27(32)23(15-18)36-4/h5-15,24,26,29,31-32H,16H2,1-4H3/b13-10+/t24-,26-/m1/s1				formula	C28H30O10
chebi:104639				1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		QSYAMXVABCSWEP-PZNASWHRSA-N	622.720	InChI=1S/C32H45F3N4O5/c1-21-18-39(22(2)20-40)30(41)27-17-26(37(4)5)14-15-28(27)44-23(3)9-7-8-16-43-29(21)19-38(6)31(42)36-25-12-10-24(11-13-25)32(33,34)35/h10-15,17,21-23,29,40H,7-9,16,18-20H2,1-6H3,(H,36,42)/t21-,22-,23-,29-/m1/s1	C32H45F3N4O5	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F		chebi:24995		lincs	LSM-16002;	;formula	C32H45F3N4O5
chebi:128798				cyclohexyl-[(2S,3S)-2-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone		434.571	COC1=CC=CC(=C1)CN2[C@@H]([C@@H](C23CN(C3)C(=O)C4CCCCC4)C5=CC=CC=C5)CO	InChI=1S/C27H34N2O3/c1-32-23-14-8-9-20(15-23)16-29-24(17-30)25(21-10-4-2-5-11-21)27(29)18-28(19-27)26(31)22-12-6-3-7-13-22/h2,4-5,8-11,14-15,22,24-25,30H,3,6-7,12-13,16-19H2,1H3/t24-,25+/m1/s1	C27H34N2O3	PFMWKVKHLLGSFC-RPBOFIJWSA-N				lincs	LSM-40350;	;formula	C27H34N2O3
chebi:108475				2-[4-(1,4-dithiepan-6-yl)-1-propan-2-yl-2-piperazinyl]ethanol		304.518	InChI=1S/C14H28N2OS2/c1-12(2)16-5-4-15(9-13(16)3-6-17)14-10-18-7-8-19-11-14/h12-14,17H,3-11H2,1-2H3	CC(C)N1CCN(CC1CCO)C2CSCCSC2	C14H28N2OS2	GUDLXTFNNCOYNM-UHFFFAOYSA-N				lincs	LSM-19851;	;formula	C14H28N2OS2
chebi:94276				2-[[3-[[2-(dimethylamino)phenyl]methyl]-2-pyridin-4-yl-1,3-diazinan-1-yl]methyl]-N,N-dimethylaniline		InChI=1S/C27H35N5/c1-29(2)25-12-7-5-10-23(25)20-31-18-9-19-32(27(31)22-14-16-28-17-15-22)21-24-11-6-8-13-26(24)30(3)4/h5-8,10-17,27H,9,18-21H2,1-4H3	429.601	KVQOGDQTWWCZFX-UHFFFAOYSA-N	CN(C)C1=CC=CC=C1CN2CCCN(C2C3=CC=NC=C3)CC4=CC=CC=C4N(C)C	C27H35N5		chebi:23665		lincs	LSM-4903;	;formula	C27H35N5
chebi:79826				Androst-4-ene-3beta,17beta-diol diacetate		374.51370	CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O	3beta,17beta-Diacetoxyandrost-4-ene	InChI=1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h13,17-21H,5-12H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1	C23H34O4	FKDRTPPOFBKQAT-FQJIPJFPSA-N				kegg	C15324;	;formula	C23H34O4
chebi:119869				2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)-3-pyrrolyl]-2-oxoethyl]isoindole-1,3-dione		YNMPPRWDPOEBOZ-UHFFFAOYSA-N	InChI=1S/C21H18N2O3S/c1-13-10-18(14(2)22(13)11-15-6-5-9-27-15)19(24)12-23-20(25)16-7-3-4-8-17(16)21(23)26/h3-10H,11-12H2,1-2H3	C21H18N2O3S	378.446	CC1=CC(=C(N1CC2=CC=CS2)C)C(=O)CN3C(=O)C4=CC=CC=C4C3=O		chebi:82851		lincs	LSM-31313;	;formula	C21H18N2O3S
chebi:82913				3-O-methyldopa		211.21450	COc1cc(C[C@H](N)C(O)=O)ccc1O	C10H13NO4	L-3-(4-hydroxy-3-methoxyphenyl)-alanine	3-methoxy-L-tyrosine	PFDUUKDQEHURQC-ZETCQYMHSA-N	InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1		chebi:25235	chebi:83822		wikipedia	3-O-Methyldopa;	;hmdb	HMDB01434;	;formula	C10H13NO4;	;cas	300-48-1;	;pmid	24513538	23503547;	;reaxys	2379987
chebi:32028				poly(vinyl acetate)		(C4H6O2)n	Ethenyl acetate homopolymer	Polyvinyl acetate	poly(vinyl acetate)	Vinyl acetate polymer	PVAc	poly(1-acetoxyethylene)	Poly(vinylacetate)				beilstein	8192148	8757101;	;cas	9003-20-7;	;kegg	C12282;	;formula	(C4H6O2)n
chebi:122398				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3-oxanyl]-4-oxanecarboxamide		BGYIYMFDHNUKRK-MCIONIFRSA-N	C1C[C@H]([C@@H](O[C@H]1CC(=O)NC2=NC=CS2)CO)NC(=O)C3CCOCC3	383.464	C17H25N3O5S	InChI=1S/C17H25N3O5S/c21-10-14-13(19-16(23)11-3-6-24-7-4-11)2-1-12(25-14)9-15(22)20-17-18-5-8-26-17/h5,8,11-14,21H,1-4,6-7,9-10H2,(H,19,23)(H,18,20,22)/t12-,13-,14+/m1/s1				lincs	LSM-33841;	;formula	C17H25N3O5S
chebi:63824				(24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate		[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C([O-])=O	tetraHCA	FAYYTQMQTAKHRM-ASDSSCPRSA-M	465.64260	InChI=1S/C27H46O6/c1-14(5-8-21(29)15(2)25(32)33)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/p-1/t14-,15?,16+,17-,18-,19+,20+,21+,22-,23+,24+,26+,27-/m1/s1	C27H45O6		chebi:63823		formula	C27H45O6
chebi:133514				2-hydroxyoctanoate		OC(CCCCCC)C([O-])=O	alpha-hydroxyoctanoate	2-hydroxycaprylate	2-hydroxyoctanoate	C8H15O3	159.203	InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/p-1	JKRDADVRIYVCCY-UHFFFAOYSA-M	alpha-hydroxycaprylate		chebi:76176	chebi:133719		formula	C8H15O3
chebi:53065				6-diphospho-1D-myo-inositol pentakisphosphate		1,2,3,4,5-pentakis-O-phosphono-1D-myo-inositol 6-(trihydrogen diphosphate)	740.01520	OP(O)(=O)O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O	UPHPWXPNZIOZJL-XCMZKKERSA-N	C6H19O27P7	InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-/m1/s1		chebi:25447		formula	C6H19O27P7
chebi:63893				8-hydroxy-alpha-humulene		InChI=1S/C15H24O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11,14,16H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+	NLCQRJBYGGWZRQ-SKTNYSRSSA-N	zerumbol	220.35050	C15H24O	C\\C1=C/CC(C)(C)\\C=C\\C(O)\\C(C)=C\\CC1	(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-ol	10-hydroxy-alpha-humulene		chebi:35681		pmid	21668645;	;formula	C15H24O;	;reaxys	2262343
chebi:31093				3,5,7,11,13,15-Heptaoxo-9-hydroxy-octadecanoyl-[acp]		3,5,7,11,13,15-Heptaoxo-9-hydroxy-octadecanoyl-[acp]	CCCC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*]	C18H23O8SR				kegg	C12359;	;formula	C18H23O8SR
chebi:105326				N-[1-(3-acetamidophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide		InChI=1S/C18H17N3O4/c1-11(13-4-3-5-15(8-13)19-12(2)22)20-21-18(23)14-6-7-16-17(9-14)25-10-24-16/h3-9H,10H2,1-2H3,(H,19,22)(H,21,23)	C18H17N3O4	OPOLKWVBRQDJAC-UHFFFAOYSA-N	CC(=NNC(=O)C1=CC2=C(C=C1)OCO2)C3=CC(=CC=C3)NC(=O)C	339.346		chebi:13248	chebi:22160		lincs	LSM-16689;	;formula	C18H17N3O4
chebi:66051				hyemaloside A		728.56400	DTLDDZWHEMEXCO-ILYYIXHASA-N	InChI=1S/C33H28O19/c34-15-1-3-16(4-2-15)49-33-29(52-32(47)14-9-21(39)26(43)22(40)10-14)28(51-31(46)13-7-19(37)25(42)20(38)8-13)27(44)23(50-33)11-48-30(45)12-5-17(35)24(41)18(36)6-12/h1-10,23,27-29,33-44H,11H2/t23-,27-,28+,29-,33-/m1/s1	2,3,6-tri-O-galloylarbutin	4-hydroxyphenyl 2,3,6-tris-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside	O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](Oc2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1	C33H28O19		chebi:37576	chebi:22798		pmid	18763827;	;formula	C33H28O19;	;reaxys	19205163
chebi:112453				LSM-23865		C14H11N5O3	297.269	CC1CC2=CC=CC3=C2N1C(=O)C(=C3O)C(=O)C4=NNN=N4	BJSPTAWUYPPUFC-UHFFFAOYSA-N	InChI=1S/C14H11N5O3/c1-6-5-7-3-2-4-8-10(7)19(6)14(22)9(11(8)20)12(21)13-15-17-18-16-13/h2-4,6,20H,5H2,1H3,(H,15,16,17,18)				lincs	LSM-23865;	;formula	C14H11N5O3
chebi:129326				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		UHIMEEWAODCTDO-FBOLSGPXSA-N	C39H47N5O6	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54	InChI=1S/C39H47N5O6/c1-26-23-44(27(2)25-45)38(47)33-22-31(41-37(46)30-17-19-40-20-18-30)15-16-35(33)50-28(3)10-7-8-21-49-36(26)24-43(4)39(48)42-34-14-9-12-29-11-5-6-13-32(29)34/h5-6,9,11-20,22,26-28,36,45H,7-8,10,21,23-25H2,1-4H3,(H,41,46)(H,42,48)/t26-,27+,28+,36+/m1/s1	681.822		chebi:24995		lincs	LSM-40877;	;formula	C39H47N5O6
chebi:110638				N-[(4R,7S,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4=C(C=CC(=C4)F)F	DXCXCRUBZQZACJ-HQLBTAIYSA-N	605.670	C30H34F3N3O5S	InChI=1S/C30H34F3N3O5S/c1-19-15-36(16-21-12-23(32)8-10-27(21)33)20(2)18-41-28-11-9-24(14-26(28)30(37)35(3)17-29(19)40-4)34-42(38,39)25-7-5-6-22(31)13-25/h5-14,19-20,29,34H,15-18H2,1-4H3/t19-,20+,29+/m0/s1		chebi:24995		lincs	LSM-22083;	;formula	C30H34F3N3O5S
chebi:124253				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CNC)[C@@H](C)CO	NQJCYDIBEOZMBZ-XFQAVAEZSA-N	C23H35N3O4	InChI=1S/C23H35N3O4/c1-15-13-26(16(2)14-27)23(29)19-11-18(9-10-20(19)30-21(15)12-24-3)25-22(28)17-7-5-4-6-8-17/h9-11,15-17,21,24,27H,4-8,12-14H2,1-3H3,(H,25,28)/t15-,16+,21+/m1/s1	417.543				lincs	LSM-35695;	;formula	C23H35N3O4
chebi:38058				1,2,3-triazine		C3H3N3	c1cnnnc1	1,2,3-triazabenzene	JYEUMXHLPRZUAT-UHFFFAOYSA-N	1,2,3-triazine	81.07614	InChI=1S/C3H3N3/c1-2-4-6-5-3-1/h1-3H		chebi:38056		cas	289-96-3;	;beilstein	741943;	;formula	C3H3N3
chebi:86907				monoethyl malonate		C5H8O4	O(CC)C(=O)CC(O)=O	3-ethoxy-3-keto-propionic acid	132.042258736	HGINADPHJQTSKN-UHFFFAOYSA-N	InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)	3-ethoxy-3-oxopropanoic acid	3-ethoxy-3-oxo-propanoic acid		chebi:26420	chebi:33859		formula	C5H8O4
chebi:69583				Benzoylpaeoniflorin		LATYEZNGPQKAIK-HRCYFWENSA-N	584.56790	[H][C@]1(O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@@]12C[C@@]3([H])[C@@]4(O)C[C@]1(C)O[C@]([H])(O4)[C@@]23COC(=O)c1ccccc1	InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1	C30H32O12				pmid	21954959;	;formula	C30H32O12
chebi:34457				5-Nitro-2-(3-phenylpropylamino)benzoic acid		NPPB	InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)	C16H16N2O4	OC(=O)c1cc(ccc1NCCCc1ccccc1)N(=O)=O	WBSMIPAMAXNXFS-UHFFFAOYSA-N	300.310	5-Nitro-2-(3-phenylpropylamino)benzoic acid		chebi:25553		cas	107254-86-4;	;lincs	LSM-24963;	;kegg	C13705;	;formula	C16H16N2O4
chebi:58716				red chlorophyll catabolite(2-)		624.68290	XUGDLVKQDJHHDW-CRRWILEESA-M	InChI=1S/C35H37N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12,14,17,21,36,38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/q-1/p-1/b23-12-,31-29-/t17-,21-/m0/s1	red chlorophyll catabolite	3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-5-id-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoate	C35H36N4O7	[H]C(=O)c1[nH]c(Cc2[nH]c3\\C([C-](C(=O)OC)C(=O)c3c2C)=C2/N=C(/C=C3NC(=O)C(C=C)=C\\3C)[C@@H](C)[C@@H]2CCC([O-])=O)c(CC)c1C				formula	C35H36N4O7
chebi:110071				(2S)-2-[(4R,5R)-4-methyl-8-(2-methylphenyl)-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		OGNBHIXSMVQURJ-NMMYMHLASA-N	CCCN(C)C[C@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=CC=C3C)[C@@H](C)CO)C	C25H36N2O4S	460.631	InChI=1S/C25H36N2O4S/c1-6-13-26(5)16-24-19(3)15-27(20(4)17-28)32(29,30)25-12-11-21(14-23(25)31-24)22-10-8-7-9-18(22)2/h7-12,14,19-20,24,28H,6,13,15-17H2,1-5H3/t19-,20+,24+/m1/s1				lincs	LSM-21498;	;formula	C25H36N2O4S
chebi:82585				Aflatoxin B1-endo-8,9-epoxide		328.27300	COc1cc2O[C@H]3O[C@H]4O[C@H]4[C@H]3c2c2oc(=O)c3C(=O)CCc3c12	KHBXRZGALJGBPA-NQZOLGFYSA-N	InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14+,16+,17-/m1/s1	C17H12O7				cas	141899-13-0;	;kegg	C19595;	;formula	C17H12O7
chebi:116084				3-[[(4-methoxyphenyl)-oxomethyl]amino]-2-thiophenecarboxylic acid methyl ester		C14H13NO4S	COC1=CC=C(C=C1)C(=O)NC2=C(SC=C2)C(=O)OC	InChI=1S/C14H13NO4S/c1-18-10-5-3-9(4-6-10)13(16)15-11-7-8-20-12(11)14(17)19-2/h3-8H,1-2H3,(H,15,16)	IQHFVFGUPWQQCP-UHFFFAOYSA-N	291.324		chebi:22702		lincs	LSM-27540;	;formula	C14H13NO4S
chebi:47970				aldehydo-muramic acid		C9H17NO7	InChI=1S/C9H17NO7/c1-4(9(15)16)17-8(5(10)2-11)7(14)6(13)3-12/h2,4-8,12-14H,3,10H2,1H3,(H,15,16)/t4-,5+,6-,7-,8-/m1/s1	2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-aldehydo-D-glucose	C[C@@H](O[C@H]([C@@H](N)C=O)[C@H](O)[C@H](O)CO)C(O)=O	ZZHZYDXMAKUKNS-OZRXBMAMSA-N	251.23382		chebi:28118		cas	1114-41-6;	;beilstein	7762748;	;formula	C9H17NO7
chebi:68650				1-deoxypentalenate		1-deoxypentalenate	DCFDRCCHOOORSB-DSKWVYQCSA-M	[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(=C2)C([O-])=O	233.32600	C15H21O2	InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/p-1/t9-,10-,12+,15-/m1/s1	(1R,3aR,5aS,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylate		chebi:35757		pmid	21081950;	;formula	C15H21O2;	;metacyc	CPD-13618
chebi:84552				menaquinol-13		1059.71720	C76H114O2	2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-yl]naphthalene-1,4-diol	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1c(C)c(O)c2ccccc2c1O	menaquinol-13	MKH2-13	InChI=1S/C76H114O2/c1-58(2)30-18-31-59(3)32-19-33-60(4)34-20-35-61(5)36-21-37-62(6)38-22-39-63(7)40-23-41-64(8)42-24-43-65(9)44-25-45-66(10)46-26-47-67(11)48-27-49-68(12)50-28-51-69(13)52-29-53-70(14)56-57-72-71(15)75(77)73-54-16-17-55-74(73)76(72)78/h16-17,30,32,34,36,38,40,42,44,46,48,50,52,54-56,77-78H,18-29,31,33,35,37,39,41,43,45,47,49,51,53,57H2,1-15H3/b59-32+,60-34+,61-36+,62-38+,63-40+,64-42+,65-44+,66-46+,67-48+,68-50+,69-52+,70-56+	ZLHYYDGAQJJTJL-HWRCDASFSA-N		chebi:18151		metacyc	CPD-12130;	;formula	C76H114O2
chebi:88168				brilliant cresyl blue		SIHASHFMDFXGSX-UHFFFAOYSA-J	bis[3-amino-7-(diethylamino)-2-methylphenoxazin-5-ium] tetrachlorozincate(2-)	InChI=1S/2C17H20N3O.4ClH.Zn/c2*1-4-20(5-2)12-6-7-14-16(9-12)21-17-10-13(18)11(3)8-15(17)19-14;;;;;/h2*6-10H,4-5,18H2,1-3H3;4*1H;/q2*+1;;;;;+2/p-4	Cresyl blue	771.929	C34H40Cl4N6O2Zn	C.I. 51010	C1=2C=CC(=CC1=[O+]C3=C(N2)C=C(C(=C3)N)C)N(CC)CC.C1=2C=CC(=CC1=[O+]C3=C(N2)C=C(C(=C3)N)C)N(CC)CC.[Zn-2](Cl)(Cl)(Cl)Cl				wikipedia	Brilliant_cresyl_blue;	;pmid	25704641	25141841	25921213	24011188	25826727	24107798	26280459	24355610;	;formula	C34H40Cl4N6O2Zn
chebi:122722				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4	NCAOWLICBBXJJW-RZIGYZOXSA-N	522.680	C30H42N4O4	InChI=1S/C30H42N4O4/c1-21-17-34(18-23-9-8-14-31-16-23)22(2)20-38-27-15-25(32-29(35)24-10-6-5-7-11-24)12-13-26(27)30(36)33(3)19-28(21)37-4/h8-9,12-16,21-22,24,28H,5-7,10-11,17-20H2,1-4H3,(H,32,35)/t21-,22+,28-/m1/s1		chebi:24995		lincs	LSM-34165;	;formula	C30H42N4O4
chebi:133136				17-methyloctadecanoic acid		isononadecanoic acid	17-methyloctadecanoic acid	17-methyl-octadecanoic acid	YETXGSGCWODRAA-UHFFFAOYSA-N	OC(CCCCCCCCCCCCCCCC(C)C)=O	298.505	InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)	C19H38O2	17-methylstearic acid		chebi:15904	chebi:39417	chebi:62499		cas	2724-59-6;	;hmdb	HMDB37397;	;reaxys	1786024;	;formula	C19H38O2;	;lipid_maps_instance	LMFA01020096
chebi:111277				6-[(1,3-benzoxazol-2-ylthio)methyl]-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one		C19H13N5O2S	C1=CC=C(C=C1)N2C3=NC(=NC(=O)C3=CN2)CSC4=NC5=CC=CC=C5O4	GIYZZPVSSGAUSW-UHFFFAOYSA-N	375.406	InChI=1S/C19H13N5O2S/c25-18-13-10-20-24(12-6-2-1-3-7-12)17(13)22-16(23-18)11-27-19-21-14-8-4-5-9-15(14)26-19/h1-10,20H,11H2				lincs	LSM-22733;	;formula	C19H13N5O2S
chebi:101536				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3-oxanyl]-4-methoxybenzenesulfonamide		COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	JXWMWOXWMMUZLT-SKBVVQJISA-N	InChI=1S/C27H36N2O6S/c1-34-22-7-10-24(11-8-22)36(32,33)28-25-12-9-23(35-26(25)19-30)18-27(31)29-15-13-21(14-16-29)17-20-5-3-2-4-6-20/h2-8,10-11,21,23,25-26,28,30H,9,12-19H2,1H3/t23-,25+,26+/m0/s1	C27H36N2O6S	516.652				lincs	LSM-12899;	;formula	C27H36N2O6S
chebi:51484				Alexa Fluor 430		N,N-diethylethanaminium [9-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-8,8-dimethyl-2-oxo-4-(trifluoromethyl)-8,9-dihydro-2H-benzo[g]chromen-6-yl]methanesulfonate	CC[NH+](CC)CC.CC1(C)C=C(CS([O-])(=O)=O)c2cc3c(cc(=O)oc3cc2N1CCCCCC(=O)ON1C(=O)CCC1=O)C(F)(F)F	701.75100	InChI=1S/C26H27F3N2O9S.C6H15N/c1-25(2)13-15(14-41(36,37)38)16-10-17-18(26(27,28)29)11-24(35)39-20(17)12-19(16)30(25)9-5-3-4-6-23(34)40-31-21(32)7-8-22(31)33;1-4-7(5-2)6-3/h10-13H,3-9,14H2,1-2H3,(H,36,37,38);4-6H2,1-3H3	WEJVZSAYICGDCK-UHFFFAOYSA-N	C32H42F3N3O9S	Alexa Fluor 430 carboxylic acid, succinimidyl ester				formula	C32H42F3N3O9S
chebi:74194				N-icosanoyl-4-hydroxy-15-methylhexadecasphinganine		597.99570	INSWGVYHIZSLSR-NIOPZXMRSA-N	InChI=1S/C37H75NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-36(41)38-34(32-39)37(42)35(40)30-27-24-21-19-18-20-23-26-29-33(2)3/h33-35,37,39-40,42H,4-32H2,1-3H3,(H,38,41)/t34-,35+,37-/m0/s1	C37H75NO4	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]icosanamide	N-icosanoyl-4-hydroxy-15-methylhexadecahydrosphingosine		chebi:71234		formula	C37H75NO4
chebi:80834				Hirsuteine		C22H26N2O3	366.45340	TZUGIFAYWNNSAO-AZQGJTAVSA-N	CO\\C=C(/[C@H]1C[C@H]2N(CCc3c2[nH]c2ccccc32)C[C@@H]1C=C)C(=O)OC	InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20+/m0/s1				cas	35467-43-7;	;kegg	C16971;	;formula	C22H26N2O3
chebi:64209				clomipramine(1+)		315.86000	3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-aminium	C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc12	C19H24ClN2	GDLIGKIOYRNHDA-UHFFFAOYSA-O	InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3/p+1				formula	C19H24ClN2
chebi:37552				1-ethoxy-3-hydroxyacetone		WATMHGCATZZWKG-UHFFFAOYSA-N	118.13110	1-ethoxy-3-hydroxypropan-2-one	CCOCC(=O)CO	C5H10O3	InChI=1S/C5H10O3/c1-2-8-4-5(7)3-6/h6H,2-4H2,1H3		chebi:17567		beilstein	1744831;	;formula	C5H10O3
chebi:95078				4-[hydroxy-[4-[[4-[[(1-naphthalenylamino)-oxomethoxy]methyl]phenyl]methylamino]butyl]amino]-4-oxo-2-butenoic acid methyl ester		505.563	InChI=1S/C28H31N3O6/c1-36-27(33)16-15-26(32)31(35)18-5-4-17-29-19-21-11-13-22(14-12-21)20-37-28(34)30-25-10-6-8-23-7-2-3-9-24(23)25/h2-3,6-16,29,35H,4-5,17-20H2,1H3,(H,30,34)	MUJOCHRZXRZONW-UHFFFAOYSA-N	COC(=O)C=CC(=O)N(CCCCNCC1=CC=C(C=C1)COC(=O)NC2=CC=CC3=CC=CC=C32)O	C28H31N3O6				lincs	LSM-6330;	;formula	C28H31N3O6
chebi:83744				(R)-imazamox		C1(=NC=C(C=C1C(=O)O)COC)C2=NC([C@@](N2)(C)C(C)C)=O	C15H19N3O4	NUPJIGQFXCQJBK-OAHLLOKOSA-N	InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)/t15-/m1/s1	2-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-5-methoxymethylnicotinic acid	305.330	5-(methoxymethyl)-2-[(4R)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid	2-[(4R)-4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]-5-(methoxymethyl)nicotinic acid		chebi:83742		reaxys	9277756;	;formula	C15H19N3O4;	;pmid	26508428
chebi:76151				(8Z,11Z,14Z)-heptadecatrienal		248.40360	C17H28O	8Z,11Z,14Z-heptadecatrienal	CC\\C=C/C\\C=C/C\\C=C/CCCCCCC=O	InChI=1S/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h3-4,6-7,9-10,17H,2,5,8,11-16H2,1H3/b4-3-,7-6-,10-9-	NIPNNUONNZABRE-PDBXOOCHSA-N	(8Z,11Z,14Z)-heptadecatrienal	(8Z,11Z,14Z)-8,11,14-Heptadecatrienal	Heptadecatrienal	norlinolenic aldehyde	(8Z,11Z,14Z)-heptadeca-8,11,14-trienal		chebi:72692		kegg	C16343;	;hmdb	HMDB41333;	;formula	C17H28O;	;lipid_maps_instance	LMFA06000111;	;reaxys	2103230;	;pmid	17898513	11711065	16041141
chebi:16931		chebi:10722	chebi:12872	chebi:27075		trans-cyclohexane-1,2-diol		trans-1,2-Cyclohexanediol	C6H12O2	O[C@@H]1CCCC[C@H]1O	trans-1,2-Dihydroxycyclohexane	PFURGBBHAOXLIO-PHDIDXHHSA-N	trans-cyclohexane-1,2-diol	rel-(1R,2R)-cyclohexane-1,2-diol	trans-Cyclohexane-1,2-diol	116.15828	InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1		chebi:24567		pmid	4655821	1687017	9300909;	;kegg	C03739;	;formula	C6H12O2;	;cas	1460-57-7;	;reaxys	1901343;	;metacyc	TRANS-CYCLOHEXANE-12-DIOL
chebi:69495				Sphaeropsidin C		C20H28O4	[H][C@@]12CC(=O)C3=C[C@](C)(CC[C@]3(O)[C@]1(CCCC2(C)C)C(O)=O)C=C	(13alpha)-9-Hydroxy-7-oxopimara-8(14),15-dien-20-oic acid	InChI=1S/C20H28O4/c1-5-18(4)9-10-20(24)13(12-18)14(21)11-15-17(2,3)7-6-8-19(15,20)16(22)23/h5,12,15,24H,1,6-11H2,2-4H3,(H,22,23)/t15-,18-,19-,20+/m0/s1	VIDNIVWPSMVGJV-MVJPYGJCSA-N	332.43390				pmid	21999655	21226484	22124378;	;formula	C20H28O4
chebi:69509				2alpha-acetoxy-28-acetylrubiarboside G		899.06960	2alpha,28-diacetoxy-3beta,7beta,19alpha-trihydroxyarbor-9(11)-en-3-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside	CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](C[C@]4(C)C3=CC[C@]21C)OC(C)=O	[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-(acetyloxy)-9-{[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-1,2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-3aH-cyclopenta[a]chrysen-3a-yl]methyl acetate	C46H74O17	AOBLQNHRIORKQD-OWMKJQNQSA-N	InChI=1S/C46H74O17/c1-20(2)24-14-26(51)38-45(9)11-10-23-31(44(45,8)12-13-46(24,38)19-59-21(3)48)25(50)15-30-42(5,6)39(27(60-22(4)49)16-43(23,30)7)63-41-37(57)35(55)33(53)29(62-41)18-58-40-36(56)34(54)32(52)28(17-47)61-40/h10,20,24-41,47,50-57H,11-19H2,1-9H3/t24-,25-,26+,27+,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41-,43+,44-,45+,46+/m0/s1		chebi:47622	chebi:22798		reaxys	22020827;	;formula	C46H74O17;	;pmid	21973054
chebi:123031				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCCC5=CC=CC=C5	InChI=1S/C30H30F3N3O5/c31-30(32,33)19-6-8-20(9-7-19)35-29(39)36-21-10-11-25-23(14-21)24-15-22(40-26(17-37)28(24)41-25)16-27(38)34-13-12-18-4-2-1-3-5-18/h1-11,14,22,24,26,28,37H,12-13,15-17H2,(H,34,38)(H2,35,36,39)/t22-,24+,26-,28-/m0/s1	569.573	C30H30F3N3O5	HHORGFBYQNPTJA-BQGAEBSMSA-N				lincs	LSM-34474;	;formula	C30H30F3N3O5
chebi:9599		chebi:108311	chebi:108531		(S)-timolol (anhydrous)		(S)-timolol	(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol	(-)-3-morpholino-4-(3-tert-butylamino-2-hydroxypropoxy)-1,2,5-thiadiazole	(S)-1-(1,1-(dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-2-propanol	(2S)-1-((1,1-dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-2-propanol	Timolol	1-(tert-butylamino)-3-[4-(1,4-oxazinan-4-yl)-1,2,5-thiadiazol-3-yloxy]-(2S)-propan-2-ol	BLJRIMJGRPQVNF-JTQLQIEISA-N	CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	316.42000	C13H24N4O3S	InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1	(S)-1-tert-Butylamino-3-(4-morpholin-4-yl-[1,2,5]thiadiazol-3-yloxy)-propan-2-ol	(S)-1-(tert-butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)propan-2-ol	S-(-)-3-(3-tert-butylamino-2-hydroxypropoxy)-4-morpholino-1,2,5-thiadiazole		chebi:39465		wikipedia	Timolol;	;beilstein	1084707;	;pdbechem	TIM;	;kegg	C07141	D08600;	;formula	C13H24N4O3S;	;drugbank	DB00373;	;cas	26839-75-8;	;patent	US3655663	US3657237	DE1925956	DE2915955;	;reaxys	1084707;	;lincs	LSM-2176;	;pmid	2579237	2002467	2903243	9288160	15857133	2872332	6109024	11728183	6134834	11300874	6094812	14971904	15027870	1635066	8568799	10891117	11784135	6126588	2892933	6113285
chebi:125368				4-(fluoromethyl)-4-hydroxy-2-oxanone		C1COC(=O)CC1(CF)O	DPPMVKMESJJAJZ-UHFFFAOYSA-N	InChI=1S/C6H9FO3/c7-4-6(9)1-2-10-5(8)3-6/h9H,1-4H2	148.133	C6H9FO3		chebi:18946		lincs	LSM-36844;	;formula	C6H9FO3
chebi:83793				3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4-)		1087.96100	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	1,4-BNC-CoA(4-)	NNUYEQLFHWCXPC-ZKTJOKCMSA-J	3-oxo-23,24-bisnor-chol-1,4-dien-22-oyl-CoA	C43H60N7O18P3S	3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-coenzyme A(4-)	InChI=1S/C43H64N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h10,13,18,21-23,26-30,33-35,39,53-54H,6-9,11-12,14-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1		chebi:131622		formula	C43H60N7O18P3S
chebi:7487				Narwedine		Galanthaminone	InChI=1S/C17H19NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,14H,7-10H2,1-2H3/t14-,17-/m0/s1	COc1ccc2CN(C)CC[C@@]34C=CC(=O)C[C@@H]3Oc1c24	Narwedine	285.338	C17H19NO3	(-)-Narwedine	QENVUHCAYXAROT-YOEHRIQHSA-N				cas	510-77-0;	;kegg	C08534;	;knapsack	C00001578;	;formula	C17H19NO3
chebi:79493				2,3-dihydro-6-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one		4',6-Dihydroxy-5,7-dimethoxyflavanone	InChI=1S/C17H16O6/c1-21-14-8-13-15(17(22-2)16(14)20)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-6,8,12,18,20H,7H2,1-2H3	COc1cc2OC(CC(=O)c2c(OC)c1O)c1ccc(O)cc1	6-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydro-4H-chromen-4-one	C17H16O6	MWHNXEIHKZWYAX-UHFFFAOYSA-N	316.30530		chebi:38743	chebi:38749		cas	6951-57-1;	;kegg	C14969;	;reaxys	319006;	;formula	C17H16O6
chebi:97738				(2S,3S,4R)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile		C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H](N[C@@H]3C#N)CO)F	BQRBXGWYUGGWQF-QYZOEREBSA-N	306.334	C19H15FN2O	InChI=1S/C19H15FN2O/c20-16-4-2-1-3-14(16)8-5-13-6-9-15(10-7-13)19-17(11-21)22-18(19)12-23/h1-4,6-7,9-10,17-19,22-23H,12H2/t17-,18+,19+/m1/s1				lincs	LSM-9117;	;formula	C19H15FN2O
chebi:68249				platencin A1		2,4-dihydroxy-3-({3-[(2R,4aR,8S,8aR,9R)-9-hydroxy-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid	C24H27NO7	[H][C@@]12C[C@@H](O)[C@]3(CC1=C)C=CC(=O)[C@@](C)(CCC(=O)Nc1c(O)ccc(C(O)=O)c1O)[C@]3([H])C2	InChI=1S/C24H27NO7/c1-12-11-24-8-5-17(27)23(2,16(24)9-13(12)10-18(24)28)7-6-19(29)25-20-15(26)4-3-14(21(20)30)22(31)32/h3-5,8,13,16,18,26,28,30H,1,6-7,9-11H2,2H3,(H,25,29)(H,31,32)/t13-,16+,18-,23+,24+/m1/s1	KCPPASJQWABQQM-XLJNEENLSA-N	441.47370		chebi:35681	chebi:23778	chebi:29347	chebi:3992		reaxys	20696045;	;formula	C24H27NO7;	;pmid	21214253
chebi:132797				8-oxoresolvin D1		8-oxo-RvD1	8-oxo-7S,17S-dihydroxy-4Z,9E,11E,13Z,15E,19Z-docosahexaenoic acid	C(\\CCC(O)=O)=C\\C[C@@H](C(/C=C/C=C/C=C\\C=C\\[C@H](C/C=C\\CC)O)=O)O	374.471	C22H30O5	InChI=1S/C22H30O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19,21,23,25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,21-/m0/s1	LUPPRXHPUZNWES-BZRROHBCSA-N	8-oxo-(7S,17S)-dihydroxy-(4Z,9E,11E,13Z,15E,19Z)-docosahexaenoic acid	(4Z,7S,9E,11E,13Z,15E,17S,19Z)-7,17-dihydroxy-8-oxodocosa-4,9,11,13,15,19-hexaenoic acid		chebi:26208	chebi:51689	chebi:132120	chebi:59644		pmid	17244615;	;formula	C22H30O5;	;lipid_maps_instance	LMFA04000079
chebi:123519				2-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]benzamide		InChI=1S/C22H27FN2O5S/c23-19-9-5-4-8-18(19)22(27)25-20-11-10-17(30-21(20)14-26)12-13-24-31(28,29)15-16-6-2-1-3-7-16/h1-9,17,20-21,24,26H,10-15H2,(H,25,27)/t17-,20-,21-/m0/s1	GXRAKWRWAOCDKZ-YYWHXJBOSA-N	450.526	C1C[C@@H]([C@@H](O[C@@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=CC=CC=C3F	C22H27FN2O5S				lincs	LSM-34961;	;formula	C22H27FN2O5S
chebi:101828				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		COC1=CC=CC(=C1)CNC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3CCC3	388.458	InChI=1S/C21H28N2O5/c1-27-16-7-2-4-14(10-16)12-22-20(25)11-17-8-9-18(19(13-24)28-17)23-21(26)15-5-3-6-15/h2,4,7-10,15,17-19,24H,3,5-6,11-13H2,1H3,(H,22,25)(H,23,26)/t17-,18+,19-/m0/s1	QDYPPDFKKOAHDR-OTWHNJEPSA-N	C21H28N2O5		chebi:51683		lincs	LSM-13190;	;formula	C21H28N2O5
chebi:106416				(5R,6R,9S)-14-(benzenesulfonamido)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		VGEAOMRMXWKHAS-RNHFSVANSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	InChI=1S/C27H38N4O6S/c1-18(2)28-27(33)31-15-19(3)25(36-6)16-30(5)26(32)23-13-12-21(14-24(23)37-17-20(31)4)29-38(34,35)22-10-8-7-9-11-22/h7-14,18-20,25,29H,15-17H2,1-6H3,(H,28,33)/t19-,20+,25+/m1/s1	546.681	C27H38N4O6S		chebi:24995		lincs	LSM-17775;	;formula	C27H38N4O6S
chebi:31376				Cefpimizole sodium		Cefpimizole sodium	C28H25N6O10S2.Na	AFRHBNZCLNRBKP-USSRSQKSSA-M	692.655	[Na+].OC(=O)c1nc(c[nH]1)C(=O)N[C@@H](C(=O)N[C@H]1[C@H]2SCC(C[n+]3ccc(CCS([O-])(=O)=O)cc3)=C(N2C1=O)C([O-])=O)c1ccccc1	InChI=1S/C28H26N6O10S2.Na/c35-23(18-12-29-22(30-18)28(40)41)31-19(16-4-2-1-3-5-16)24(36)32-20-25(37)34-21(27(38)39)17(14-45-26(20)34)13-33-9-6-15(7-10-33)8-11-46(42,43)44;/h1-7,9-10,12,19-20,26H,8,11,13-14H2,(H5-,29,30,31,32,35,36,38,39,40,41,42,43,44);/q;+1/p-1/t19-,20-,26-;/m1./s1				cas	85287-61-2;	;kegg	C13024	D01568;	;formula	C28H25N6O10S2.Na
chebi:115549				2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]thio]-3-pyridinecarboxylic acid [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] ester		FVPQHDUJMGOBLU-UHFFFAOYSA-N	COC1=CC=CC=C1CNC(=O)COC(=O)C2=C(N=CC=C2)SCC(=O)NCC3=CC=CC=C3OC	InChI=1S/C26H27N3O6S/c1-33-21-11-5-3-8-18(21)14-28-23(30)16-35-26(32)20-10-7-13-27-25(20)36-17-24(31)29-15-19-9-4-6-12-22(19)34-2/h3-13H,14-17H2,1-2H3,(H,28,30)(H,29,31)	509.576	C26H27N3O6S		chebi:33859		lincs	LSM-27006;	;formula	C26H27N3O6S
chebi:60739				3-O-SO3-beta-D-GlcA-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		3-O-SO3-beta-D-GlcpA-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	C51H87N2O32SR	LK1	sulfated glucuronyl paragloboside	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]5O)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 3-O-sulfo-beta-D-glucopyranuronosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	3-O-SO3-D-GlcUA-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	S04-3GlcUAbetal-3Galbetal-4GlcNAcbetal-3GalNAcbetal-3Galbetal-1Cer	sulfoglucuronyl paragloboside	(Gal)2 (Glc)1 (GlcA)1 (GlcNAc)1 (S)1 (Cer)1	IV3SO4GlcA-nLc4-Cer	1287.33000	SGPG		chebi:23073		kegg	G00294;	;pmid	1384262	1868905	2457654;	;formula	C51H87N2O32SR
chebi:91769				2-[5-(2-fluorophenyl)-2-furanyl]-3-hydroxy-1,2-dihydroquinazolin-4-one		WZXBKNAARVKIMU-UHFFFAOYSA-N	C18H13FN2O3	C1=CC=C2C(=C1)C(=O)N(C(N2)C3=CC=C(O3)C4=CC=CC=C4F)O	InChI=1S/C18H13FN2O3/c19-13-7-3-1-5-11(13)15-9-10-16(24-15)17-20-14-8-4-2-6-12(14)18(22)21(17)23/h1-10,17,20,23H	324.307				lincs	LSM-1655;	;formula	C18H13FN2O3
chebi:68939				Tracheloside		550.55170	COc1ccc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC	2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)-3-((4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl)methyl)dihydro-3-hydroxy-, (3S-cis)-	InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3/t16-,21+,22+,23-,24+,25+,27-/m0/s1	LWYAMIUSVGPFKS-CGLYQLBNSA-N	C27H34O12				cas	33464-71-0;	;pmid	22060189;	;formula	C27H34O12
chebi:81099				Rehmaionoside C		C19H32O8	388.45260	UUBHXYINEPOWQI-XHWTUMPSSA-N	InChI=1S/C19H32O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,12-16,20,22-25H,5,7-8,10H2,1-4H3/b9-6+/t12-,13-,14+,15-,16+,18-,19-/m1/s1	CC(=O)\\C=C\\[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O				kegg	C17452;	;formula	C19H32O8
chebi:133601				beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-O[CH2]2NH2		InChI=1S/C80H137NO66/c81-1-2-122-72-52(114)60(34(96)18(5-84)128-72)141-74-54(116)62(36(98)20(7-86)130-74)143-76-56(118)64(38(100)22(9-88)132-76)144-78-58(120)66(40(102)24(11-90)134-78)146-80-59(121)67(147-79-57(119)65(39(101)23(10-89)135-79)145-77-55(117)63(37(99)21(8-87)133-77)142-75-53(115)61(35(97)19(6-85)131-75)140-73-51(113)43(105)30(92)17(4-83)129-73)41(103)28(139-80)15-126-71-50(112)46(108)33(95)27(138-71)14-125-70-49(111)45(107)32(94)26(137-70)13-124-69-48(110)44(106)31(93)25(136-69)12-123-68-47(109)42(104)29(91)16(3-82)127-68/h16-80,82-121H,1-15,81H2/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66+,67+,68-,69-,70-,71-,72-,73+,74+,75+,76+,77+,78+,79+,80+/m1/s1	C80H137NO66	2-aminoethyl beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranoside	JBRPSNYDXAHZEM-GOTGMOGJSA-N	2168.914	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O[C@@H]%13[C@H]([C@@H](O[C@@H]([C@H]%13O)CO)OCCN)O)O)O)O)O)O)O)O	2-aminoethyl beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)]-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucoside	Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3(Glcbeta1-6Glcbeta1-6Glcbeta1-6Glcbeta1-6)Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3GlcbetaO[CH2]2NH2	beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->6)-beta-D-Glcp-(1->6)-beta-D-Glcp-(1->6)-beta-D-Glcp-(1->6)-beta-D-Glcp-(1->6)]-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-O[CH2]2NH2				pmid	26257577	27624963;	;formula	C80H137NO66;	;reaxys	28095961
chebi:45842				45842_TEMP_THYMIDINE-3'-PHOSPHATE		THYMIDINE-3'-PHOSPHATE	3'-thymidylic acid	[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])c(c(=O)n([H])c2=O)C([H])([H])[H])C([H])([H])[C@]1([H])OP(=O)(O[H])O[H]	InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1	XXYIANZGUOSQHY-XLPZGREQSA-N		chebi:36994		pdbechem	T3P;	;formula	
chebi:83108				2,6-dimethylheptyl hydrogen sulfate		C9H20O4S	2,6-dimethylheptyl hydrogen sulfate	224.31800	LICTUMJMBMBMQH-UHFFFAOYSA-N	InChI=1S/C9H20O4S/c1-8(2)5-4-6-9(3)7-13-14(10,11)12/h8-9H,4-7H2,1-3H3,(H,10,11,12)	CC(C)CCCC(C)COS(O)(=O)=O		chebi:29281		formula	C9H20O4S
chebi:74858				GCB		C82H130N10O20S3	InChI=1S/C82H130N10O20S3/c1-61(2)53-67(88-77(98)65(54-62-21-9-6-10-22-62)57-70(93)66(55-63-23-11-7-12-24-63)91-81(102)112-82(3,4)5)79(100)89-68(56-64-25-13-8-14-26-64)78(99)87-33-20-38-106-42-46-108-45-41-105-37-19-32-85-75(97)59-111-50-48-109-47-49-110-58-74(96)84-31-18-36-104-40-44-107-43-39-103-35-17-30-83-73(95)29-51-114-115-52-34-86-72(94)28-16-15-27-71-76-69(60-113-71)90-80(101)92-76/h6-14,21-26,61,65-71,76,93H,15-20,27-60H2,1-5H3,(H,83,95)(H,84,96)(H,85,97)(H,86,94)(H,87,99)(H,88,98)(H,89,100)(H,91,102)(H2,90,92,101)/t65-,66+,67+,68+,69+,70-,71+,76+/m1/s1	IMMOTHDSNAXMDK-NLYMJQDSSA-N	N-{(2R,4R,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-leucyl-N-{15,25,41,49-tetraoxo-53-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-4,7,10,17,20,23,30,33,36-nonaoxa-44,45-dithia-14,26,40,48-tetraazatripentacont-1-yl}-L-phenylalaninamide	1672.16000	[H][C@]12CS[C@@H](CCCCC(=O)NCCSSCCC(=O)NCCCOCCOCCOCCCNC(=O)COCCOCCOCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)Cc3ccccc3)[C@@]1([H])NC(=O)N2		chebi:35489	chebi:23003	chebi:29347	chebi:46774	chebi:35681		pmid	19754663;	;formula	C82H130N10O20S3
chebi:98647				2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide		InChI=1S/C27H33FN4O5/c1-16(2)30-27(35)31-19-8-11-23-21(12-19)26(34)32(3)22-10-9-20(37-24(22)15-36-23)13-25(33)29-14-17-4-6-18(28)7-5-17/h4-8,11-12,16,20,22,24H,9-10,13-15H2,1-3H3,(H,29,33)(H2,30,31,35)/t20-,22+,24+/m0/s1	CC(C)NC(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@@H](CC[C@H](O3)CC(=O)NCC4=CC=C(C=C4)F)N(C2=O)C	C27H33FN4O5	CMDXATVLXHEPLP-BGWNEDDSSA-N	512.574				lincs	LSM-10026;	;formula	C27H33FN4O5
chebi:34920				Philanthotoxin 343		DTWANULJDRVTFI-NRFANRHFSA-N	435.604	Philanthotoxin 343	CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCNCCCN	C23H41N5O3	InChI=1S/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-6-16-26-14-4-3-13-25-15-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)/t21-/m0/s1		chebi:51569		cas	115976-93-7;	;kegg	C13806;	;formula	C23H41N5O3
chebi:101516				2-[(3S,6aR,8S,10aR)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone		InChI=1S/C23H34FN3O4/c1-25-7-9-26(10-8-25)23(29)12-20-5-6-21-22(31-20)16-30-15-19(28)14-27(21)13-17-3-2-4-18(24)11-17/h2-4,11,19-22,28H,5-10,12-16H2,1H3/t19-,20-,21+,22-/m0/s1	C23H34FN3O4	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3CC4=CC(=CC=C4)F)O	435.533	UZQWVSGPDQQYNK-KJJMTIBFSA-N				lincs	LSM-12879;	;formula	C23H34FN3O4
chebi:64065				CGP 78608 hydrochloride		(1S)-N-[(7-bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]-1-phosphonoethanaminium chloride	C11H14BrClN3O5P	414.57700	Cl.C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O	InChI=1S/C11H13BrN3O5P.ClH/c1-5(21(18,19)20)13-4-6-2-7(12)3-8-9(6)15-11(17)10(16)14-8;/h2-3,5,13H,4H2,1H3,(H,14,16)(H,15,17)(H2,18,19,20);1H/t5-;/m0./s1	MZQQZBPMRPDKTB-JEDNCBNOSA-N	[(1S)-1-{[(7-bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]amino}ethyl]phosphonic acid hydrochloride				formula	C11H14BrClN3O5P
chebi:75469				exendin-3		L-histidyl-L-seryl-L-alpha-aspartylglycyl-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-L-alpha-aspartyl-L-leucyl-L-seryl-L-lysyl-L-glutaminyl-L-methionyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alanyl-L-valyl-L-arginyl-L-leucyl-L-phenylalanyl-L-isoleucyl-L-alpha-glutamyl-L-tryptophyl-L-leucyl-L-lysyl-L-asparaginylglycylglycyl-L-prolyl-L-seryl-L-serylglycyl-L-alanyl-L-prolyl-L-prolyl-L-prolyl-L-serinamide	Exendin 3	4202.57100	His-Ser-Asp-Gly-Thr-Phe-Thr-Ser-Asp-Leu-Ser-Lys-Gln-Met-Glu-Glu-Glu-Ala-Val-Arg-Leu-Phe-Ile-Glu-Trp-Leu-Lys-Asn-Gly-Gly-Pro-Ser-Ser-Gly-Ala-Pro-Pro-Pro-Ser-NH2	C184H282N50O61S	InChI=1S/C184H282N50O61S/c1-16-93(10)146(178(290)211-112(51-56-142(255)256)162(274)216-119(71-100-76-195-104-39-24-23-38-102(100)104)167(279)213-114(66-89(2)3)164(276)203-106(41-26-28-59-186)157(269)217-120(73-134(189)244)152(264)197-78-135(245)196-81-138(248)231-61-30-43-129(231)175(287)225-127(86-239)174(286)223-124(83-236)154(266)199-79-136(246)201-95(12)181(293)233-63-32-45-131(233)183(295)234-64-33-46-132(234)182(294)232-62-31-44-130(232)176(288)221-123(82-235)149(190)261)229-169(281)117(69-98-34-19-17-20-35-98)215-165(277)115(67-90(4)5)212-158(270)107(42-29-60-194-184(191)192)210-177(289)145(92(8)9)228-150(262)94(11)202-155(267)109(48-53-139(249)250)206-160(272)110(49-54-140(251)252)207-161(273)111(50-55-141(253)254)208-163(275)113(57-65-296-15)209-159(271)108(47-52-133(188)243)205-156(268)105(40-25-27-58-185)204-171(283)126(85-238)224-166(278)116(68-91(6)7)214-168(280)122(75-144(259)260)219-173(285)128(87-240)226-180(292)148(97(14)242)230-170(282)118(70-99-36-21-18-22-37-99)220-179(291)147(96(13)241)227-137(247)80-198-153(265)121(74-143(257)258)218-172(284)125(84-237)222-151(263)103(187)72-101-77-193-88-200-101/h17-24,34-39,76-77,88-97,103,105-132,145-148,195,235-242H,16,25-33,40-75,78-87,185-187H2,1-15H3,(H2,188,243)(H2,189,244)(H2,190,261)(H,193,200)(H,196,245)(H,197,264)(H,198,265)(H,199,266)(H,201,246)(H,202,267)(H,203,276)(H,204,283)(H,205,268)(H,206,272)(H,207,273)(H,208,275)(H,209,271)(H,210,289)(H,211,290)(H,212,270)(H,213,279)(H,214,280)(H,215,277)(H,216,274)(H,217,269)(H,218,284)(H,219,285)(H,220,291)(H,221,288)(H,222,263)(H,223,286)(H,224,278)(H,225,287)(H,226,292)(H,227,247)(H,228,262)(H,229,281)(H,230,282)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H4,191,192,194)/t93-,94-,95-,96-,97-,103-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,145-,146-,147-,148-/m0/s1	LMHMJYMCGJNXRS-IOPUOMRJSA-N	HSDGTFTSDLSKQMEEEAVRLFIEWLKNGGPSSGAPPPS	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O		chebi:15841		kegg	C15893;	;formula	C184H282N50O61S;	;cas	130391-54-7;	;patent	WO2005120474;	;pmid	20111963	22434628	1574068	1700785	8393295	1704369;	;reaxys	15550772	14409601
chebi:122615				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C19H29N3O4	InChI=1S/C19H29N3O4/c1-12-9-20-13(2)11-26-17-7-6-15(21-14(3)23)8-16(17)19(24)22(4)10-18(12)25-5/h6-8,12-13,18,20H,9-11H2,1-5H3,(H,21,23)/t12-,13+,18+/m1/s1	RENPXZBPSBTSHX-VBHSOAQHSA-N	363.452	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-34058;	;formula	C19H29N3O4
chebi:35146		chebi:11049	chebi:18755	chebi:10888	chebi:18568		(S)-3-methyl-2-oxovalerate		InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m0/s1	129.13390	(S)-3-methyl-2-oxovalerate	JVQYSWDUAOAHFM-BYPYZUCNSA-M	CC[C@H](C)C(=O)C([O-])=O	(S)-3-methyl-2-oxopentanoate	(3S)-3-methyl-2-oxopentanoate	C6H9O3	(3S)-3-Methyl-2-oxopentanoate		chebi:28654		beilstein	3904283;	;kegg	C00671;	;formula	C6H9O3
chebi:27587		chebi:5275	chebi:24200		garbanzol		C15H12O5	O[C@@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(O)cc1	3,7,4'-Trihydroxyflavanone	InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15+/m0/s1	(2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	VRTGGIJPIYOHGT-LSDHHAIUSA-N	Garbanzol	272.25280		chebi:38739	chebi:48039		wikipedia	Garbanzol;	;kegg	C09751;	;formula	C15H12O5;	;cas	1226-22-8;	;pmid	14698512;	;knapsack	C00000964;	;reaxys	11287140
chebi:48984				8-methylquinoline		Cc1cccc2cccnc12	InChI=1S/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3	143.18520	JRLTTZUODKEYDH-UHFFFAOYSA-N	8-methylquinoline	C10H9N				cas	611-32-5;	;formula	C10H9N;	;beilstein	111340;	;metacyc	CPD-15137;	;pmid	24449416	3181837	11312538;	;reaxys	111340
chebi:2495				Adrenosterone		C19H24O3	300.393	(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione	C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O	RZRPTBIGEANTGU-IRIMSJTPSA-N	InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1	Adrenosterone				cas	382-45-6;	;kegg	C05285;	;formula	C19H24O3
chebi:58141				P(1),P(4)-bis(5'-adenosyl) tetraphosphate(4-)		InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/p-4/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1	P(1),P(4)-bis(5'-adenosyl) tetraphosphate	832.35520	P(1),P(4)-bis(5'-adenosyl) tetraphosphate tetraanion	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	YOAHKNVSNCMZGQ-XPWFQUROSA-J	C20H24N10O19P4				reaxys	7459962;	;formula	C20H24N10O19P4
chebi:108877				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		InChI=1S/C30H32F3N5O5/c1-18-15-38(19(2)17-39)28(41)24-14-23(35-27(40)20-10-12-34-13-11-20)8-9-25(24)43-26(18)16-37(3)29(42)36-22-6-4-21(5-7-22)30(31,32)33/h4-14,18-19,26,39H,15-17H2,1-3H3,(H,35,40)(H,36,42)/t18-,19-,26+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	599.602	CEYHIDAYCYBVJJ-UDCNLSRBSA-N	C30H32F3N5O5				lincs	LSM-20276;	;formula	C30H32F3N5O5
chebi:68050				pierreione D		COc1cc(ccc1OCC=C(C)C)-c1coc2cc3OC(C)(C)C=Cc3cc2c1=O	DFLROMXVXHQDBU-UHFFFAOYSA-N	3'-methoxy-4'-O-(3-methyl-2-butenyl)-3'',3''-dimethylpyrano-(6,7)-isoflavone	7-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2,2-dimethyl-2H,6H-pyrano[3,2-g]chromen-6-one	C26H26O5	InChI=1S/C26H26O5/c1-16(2)9-11-29-21-7-6-17(13-24(21)28-5)20-15-30-23-14-22-18(12-19(23)25(20)27)8-10-26(3,4)31-22/h6-10,12-15H,11H2,1-5H3	418.48160		chebi:38756		reaxys	21431978;	;formula	C26H26O5;	;pmid	21452840
chebi:124568				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		C27H34N4O4	478.584	InChI=1S/C27H34N4O4/c1-17-14-31(18(2)16-32)27(34)22-12-20(9-10-24(22)35-25(17)13-28-3)29-26(33)11-19-15-30(4)23-8-6-5-7-21(19)23/h5-10,12,15,17-18,25,28,32H,11,13-14,16H2,1-4H3,(H,29,33)/t17-,18+,25-/m0/s1	PPWFHLCHCLIHFE-ATLLOTDBSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CNC)[C@H](C)CO				lincs	LSM-36010;	;formula	C27H34N4O4
chebi:75242				1-acyl-2-oleoyl-sn-glycero-3-phosphoserine(1-)		1-acyl-2-(9Z)-octadecenoyl-sn-phosphatidylserine(1-)	1-acyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphoserine(1-)	1-acyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphoserine	C25H44NO10PR	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O		chebi:57262		formula	C25H44NO10PR
chebi:84610				8-aza-7-deaza-cAMP		C10H12N5O6P	Nc1ncnc2n(ncc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O	InChI=1S/C10H12N5O6P/c11-8-4-1-14-15(9(4)13-3-12-8)10-6(16)7-5(20-10)2-19-22(17,18)21-7/h1,3,5-7,10,16H,2H2,(H,17,18)(H2,11,12,13)/t5-,6-,7-,10-/m1/s1	QPAKPKTWPHSHSA-DAGMQNCNSA-N	329.20590	8-aza-7-deaza-3',5'-cyclic AMP	(4aR,6R,7R,7aS)-6-(4-amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-2,7-dihydroxytetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one	8-aza-7-deazaadenosine cyclic 3',5'-phosphate	8-N-7-CH-cAMP		chebi:18375		pmid	24605759;	;formula	C10H12N5O6P
chebi:120804				8-[1-(3-methylphenyl)-4-pyrazolo[3,4-d]pyrimidinyl]-1,4-dioxa-8-azaspiro[4.5]decane		CC1=CC(=CC=C1)N2C3=C(C=N2)C(=NC=N3)N4CCC5(CC4)OCCO5	InChI=1S/C19H21N5O2/c1-14-3-2-4-15(11-14)24-18-16(12-22-24)17(20-13-21-18)23-7-5-19(6-8-23)25-9-10-26-19/h2-4,11-13H,5-10H2,1H3	351.403	QPAZDBLSPLVXKS-UHFFFAOYSA-N	C19H21N5O2				lincs	LSM-32247;	;formula	C19H21N5O2
chebi:53768				(R)-acenocoumarol		353.32550	CC(=O)C[C@H](c1ccc(cc1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O	C19H15NO6	VABCILAOYCMVPS-OAHLLOKOSA-N	4-hydroxy-3-[(1R)-1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one	InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3/t15-/m1/s1		chebi:53766		beilstein	4300221;	;cas	66556-77-2;	;reaxys	4300221;	;formula	C19H15NO6
chebi:1438				3-(methylthio)propionic acid		CAOMCZAIALVUPA-UHFFFAOYSA-N	3-(methylsulfanyl)propanoic acid	CSCCC(O)=O	3-(Methylthio)propionic acid	InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)	C4H8O2S	3-methylthiopropanoic acid	120.17112		chebi:59643		beilstein	1743054;	;kegg	C08276;	;hmdb	HMDB01527;	;formula	C4H8O2S;	;cas	646-01-5;	;reaxys	1743054;	;knapsack	C00001194;	;pmid	100496
chebi:84211				5-(dihydroxymethyl)-2-furoic acid		2-carboxy-5-(dihydroxymethyl)furan	InChI=1S/C6H6O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2,5,7-8H,(H,9,10)	5-(dihydroxymethyl)furan-2-carboxylic acid	NJXYMGTXZMAACL-UHFFFAOYSA-N	OC(O)c1ccc(o1)C(O)=O	5-(dihydroxymethyl)-2-furoic acid	C6H6O5	158.10880		chebi:36055	chebi:63733		metacyc	CPD-17103;	;formula	C6H6O5
chebi:89281				7a-Hydroxycholesterol		C1[C@@H](CC=2[C@](C1)([C@@H]3C([C@@H](C2)O)[C@@H]4[C@](CC3)([C@H](CC4)[C@@H](CCCC(C)C)C)C)C)O	OYXZMSRRJOYLLO-AWBHSAGMSA-N	7 alpha-Hydroxycholesterol	7-alpha-Hydroxycholesterol	InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22-,23+,24-,25?,26+,27-/m1/s1	7-a-Hydroxycholesterol	7alpha-Hydroxycholesterol	C27H46O2	Cholest-5-ene-3beta,7alpha-diol	402.654	(1S,2R,5S,9S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol				hmdb	HMDB01496;	;pmid	8558093	17386651	15576852	17364953	16634125;	;formula	C27H46O2;	;metacyc	CPD-266
chebi:85761		chebi:133615		sphingomyelin 39:1		SM(39:1)	C44H89N2O6P	sphingomyelin(39:1)	C9H19N2O6PR2	SM(49:1)	282.231	*[C@@H](O)[C@@H](NC(=O)*)COP(OCC[N+](C)(C)C)(=O)[O-]	SM 39:1		chebi:64583		formula	C9H19N2O6PR2	C44H89N2O6P	282.231
chebi:86802				lignin cw compound-278		CCC(C1=CC=2C=3C=C(C=C(C3OC(C=4C=CC(=C(C4)OC)OC(C)=O)C(COC(C)=O)OC2C(=C1)OC)OC)C(CC)OC(C)=O)OC(C)=O	708.2781914679999	C38H44O13	CFWMFZBFCDPVSC-UHFFFAOYSA-N	InChI=1S/C38H44O13/c1-10-29(47-21(4)40)25-14-27-28-15-26(30(11-2)48-22(5)41)18-34(45-9)38(28)51-36(24-12-13-31(49-23(6)42)32(16-24)43-7)35(19-46-20(3)39)50-37(27)33(17-25)44-8/h12-18,29-30,35-36H,10-11,19H2,1-9H3				formula	C38H44O13
chebi:71237				thiophene-2-carboxylate		thienyl-2-carboxylate	2-carboxylatothiophene	InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1	thiophene-2-carboxylate	C5H3O2S	2-thienoate	2-thiophenecarboxylate	[O-]C(=O)c1cccs1	127.14100	QERYCTSHXKAMIS-UHFFFAOYSA-M		chebi:35757		pmid	9531630;	;formula	C5H3O2S;	;reaxys	3663067
chebi:31748				3-amino-3-deoxy-6-O-phosphono-D-glucopyranose		3-amino-3-deoxy-D-glucose 6-phosphate	InChI=1S/C6H14NO8P/c7-3-4(8)2(1-14-16(11,12)13)15-6(10)5(3)9/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3+,4-,5-,6?/m1/s1	C6H14NO8P	kanosamine 6-phosphate	N[C@@H]1[C@@H](O)C(O)O[C@H](COP(O)(O)=O)[C@H]1O	3-amino-3-deoxy-6-O-phosphono-D-glucopyranose	259.15100	D-kanosamine 6-phosphate	FNLHPZUNSZDBLN-CBPJZXOFSA-N				pmid	12207505	12207504	12054050;	;kegg	C12213;	;reaxys	9209641;	;formula	C6H14NO8P;	;metacyc	CPD-10225
chebi:92005				5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole		C14H16N2O	228.290	InChI=1S/C14H16N2O/c1-17-11-2-3-14-12(8-11)13(9-16-14)10-4-6-15-7-5-10/h2-4,8-9,15-16H,5-7H2,1H3	KRVMLPUDAOWOGN-UHFFFAOYSA-N	COC1=CC2=C(C=C1)NC=C2C3=CCNCC3				lincs	LSM-1976;	;formula	C14H16N2O
chebi:19609				2-hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene) but-2-enoic acid		[H]C(C([H])=C1C(=O)Cc2ccccc12)=C(O)C(O)=O	230.21610	C13H10O4	InChI=1S/C13H10O4/c14-11(13(16)17)6-5-10-9-4-2-1-3-8(9)7-12(10)15/h1-6,14H,7H2,(H,16,17)	XWPYRLHJCKHRRG-UHFFFAOYSA-N	2-hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene) but-2-enoic acid		chebi:79020	chebi:49302		um-bbd_compid	c0400;	;formula	C13H10O4
chebi:50387				tuberculosinol		InChI=1S/C20H34O/c1-15(11-14-21)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18,21H,6-8,10,12-14H2,1-5H3/b15-11+/t16-,18+,20+/m0/s1	290.48340	C20H34O	tuberculosinol	halima-5,6-dien-15-ol	C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\\C(C)=C\\CO	(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-ol	VHFDWNJLUATPID-AHKHSGQUSA-N				formula	C20H34O
chebi:38688				4-(methylsulfinyl)phenol		ZCQSJUGIZGMDDA-UHFFFAOYSA-N	InChI=1S/C7H8O2S/c1-10(9)7-4-2-6(8)3-5-7/h2-5,8H,1H3	4-(methanesulfinyl)phenol	CS(=O)c1ccc(O)cc1	C7H8O2S	156.20322				beilstein	1859795;	;cas	14763-64-5;	;formula	C7H8O2S
chebi:51907				dansyl chloride		C12H12ClNO2S	1-dimethylaminonaphthalene-5-sulfonyl chloride	DNS chloride	XPDXVDYUQZHFPV-UHFFFAOYSA-N	InChI=1S/C12H12ClNO2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3	5-(dimethylamino)naphthalene-1-sulfonyl chloride	1-chlorosulfonyl-5-dimethylaminonaphthalene	5-(dimethylamino)-1-naphthalenesulfonyl chloride	269.74792	CN(C)c1cccc2c(cccc12)S(Cl)(=O)=O	5-dimethylaminonaphthalene-1-sulphonyl chloride				beilstein	2217205;	;cas	605-65-2;	;gmelin	535473;	;formula	C12H12ClNO2S
chebi:96877				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylmethanesulfonamide		C17H31N5O5S	KPZGSTQZFNZEDR-YCPHGPKFSA-N	417.525	InChI=1S/C17H31N5O5S/c1-13-9-21(14(2)11-23)17(24)6-5-7-22-15(8-18-19-22)12-27-16(13)10-20(3)28(4,25)26/h8,13-14,16,23H,5-7,9-12H2,1-4H3/t13-,14+,16+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO		chebi:24995		lincs	LSM-8256;	;formula	C17H31N5O5S
chebi:121657				4-[2-[[3-ethoxy-4-[(2-methylphenyl)-oxomethoxy]phenyl]methylidene]hydrazinyl]benzoic acid		FQNNAFOMUPWSSO-UHFFFAOYSA-N	C24H22N2O5	CCOC1=C(C=CC(=C1)C=NNC2=CC=C(C=C2)C(=O)O)OC(=O)C3=CC=CC=C3C	418.443	InChI=1S/C24H22N2O5/c1-3-30-22-14-17(15-25-26-19-11-9-18(10-12-19)23(27)28)8-13-21(22)31-24(29)20-7-5-4-6-16(20)2/h4-15,26H,3H2,1-2H3,(H,27,28)				lincs	LSM-33100;	;formula	C24H22N2O5
chebi:129422				LSM-40973		InChI=1S/C25H29FN2O2/c1-3-6-18-9-11-20(12-10-18)24-22(15-29)28(14-19-7-5-8-21(26)13-19)25(24)16-27(17-25)23(30)4-2/h3,5-13,22,24,29H,4,14-17H2,1-2H3/t22-,24+/m1/s1	408.509	C25H29FN2O2	CCC(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC(=CC=C3)F)CO)C4=CC=C(C=C4)C=CC	ULQCHWLMFLOEPA-VWNXMTODSA-N				lincs	LSM-40973;	;formula	C25H29FN2O2
chebi:99981				LSM-11360		C26H27N5O5	InChI=1S/C26H27N5O5/c1-15(33)31-22-12-30-21(7-6-19(26(30)35)17-10-27-14-28-11-17)24(31)23(20(22)13-32)25(34)29-9-16-4-3-5-18(8-16)36-2/h3-8,10-11,14,20,22-24,32H,9,12-13H2,1-2H3,(H,29,34)/t20-,22-,23+,24+/m0/s1	489.524	ICWHUNLLRZPXIM-IQFVJIFQSA-N	CC(=O)N1[C@H]2CN3C(=CC=C(C3=O)C4=CN=CN=C4)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCC5=CC(=CC=C5)OC		chebi:46770		lincs	LSM-11360;	;formula	C26H27N5O5
chebi:111009				4,4,4-trifluoro-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C26H40F3N3O5/c1-17-15-32(18(2)16-33)25(35)21-13-20(31-24(34)10-11-26(27,28)29)8-9-22(21)37-19(3)7-5-6-12-36-23(17)14-30-4/h8-9,13,17-19,23,30,33H,5-7,10-12,14-16H2,1-4H3,(H,31,34)/t17-,18-,19+,23+/m0/s1	QBUCHBBMZJBUJI-PABYOWBDSA-N	C26H40F3N3O5	531.609	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-22452;	;formula	C26H40F3N3O5
chebi:5767				Humilixanthin		InChI=1S/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h3-4,6,9,11,16-17H,1-2,5,7H2,(H,18,19)(H,20,21)(H,22,23)/b8-3-,15-4-/t9-,11+/m0/s1	Humilixanthin	RVPIQBBRHBAQKG-CFJJVPNFSA-N	326.302	OCCC[C@H](\\N=C/C=C1C[C@@H](NC(=C\\1)C(O)=O)C(O)=O)C(O)=O	C14H18N2O7		chebi:83925		cas	111534-70-4;	;kegg	C08548;	;knapsack	C00001590;	;formula	C14H18N2O7
chebi:112392				2-[(4-fluorophenyl)methylthio]-5-(2-methylphenyl)-1,3,4-oxadiazole		OYUKMLIKYHZZBC-UHFFFAOYSA-N	C16H13FN2OS	InChI=1S/C16H13FN2OS/c1-11-4-2-3-5-14(11)15-18-19-16(20-15)21-10-12-6-8-13(17)9-7-12/h2-9H,10H2,1H3	CC1=CC=CC=C1C2=NN=C(O2)SCC3=CC=C(C=C3)F	300.352		chebi:35683		lincs	LSM-23804;	;formula	C16H13FN2OS
chebi:2871				asebogenin		2',6',4-trihydroxy-4'-methoxy-dihydrochalcone	C16H16O5	COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O)c1	1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)propan-1-one	Phloretin 4'-methyl ether	288.29520	InChI=1S/C16H16O5/c1-21-12-8-14(19)16(15(20)9-12)13(18)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8-9,17,19-20H,4,7H2,1H3	UPXIBKPHJYQSGP-UHFFFAOYSA-N		chebi:71230		kegg	C09471;	;formula	C16H16O5;	;lipid_maps_instance	LMPK12120545;	;cas	520-42-3;	;reaxys	3399222;	;knapsack	C00000940;	;pmid	11301876	22953960	15787442
chebi:73097				mallotophilippen E		C30H34O6	(2E)-1-[5,7-dihydroxy-2-methyl-6-(3-methylbut-2-en-1-yl)-2-(4-methylpent-3-en-1-yl)-2H-chromen-8-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one	490.58740	CC(C)=CCCC1(C)Oc2c(C=C1)c(O)c(CC=C(C)C)c(O)c2C(=O)\\C=C\\c1ccc(O)c(O)c1	InChI=1S/C30H34O6/c1-18(2)7-6-15-30(5)16-14-22-27(34)21(11-8-19(3)4)28(35)26(29(22)36-30)24(32)13-10-20-9-12-23(31)25(33)17-20/h7-10,12-14,16-17,31,33-35H,6,11,15H2,1-5H3/b13-10+	SEHURCMYIALHJN-JLHYYAGUSA-N		chebi:23086		knapsack	C00031999;	;formula	C30H34O6;	;pmid	18442292
chebi:45725				spermine(4+)		[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]	C10H30N4	206.37200	N,N'-bis(3-ammoniopropyl)butane-1,4-diaminium	PFNFFQXMRSDOHW-UHFFFAOYSA-R	SPERMINE (FULLY PROTONATED FORM)	spermine (fully protonated)	InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4	spermine				pdbechem	SPK;	;metacyc	SPERMINE;	;formula	C10H30N4
chebi:18038		chebi:21163	chebi:13336	chebi:5222		GDP-L-galactose		605.34132	GDP-L-galactose	InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5+,7+,8+,9+,10+,11-,14+,15?/m0/s1	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	MVMSCBBUIHUTGJ-QIXZNPMTSA-N	C16H25N5O16P2	guanosine 5'-[3-(L-galactopyranosyl) dihydrogen diphosphate]		chebi:35245		kegg	C02280;	;formula	C16H25N5O16P2
chebi:60043				5'-acylphosphoadenosine(1-)		5'-acylphosphoadenosine	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC([*])=O)[C@@H](O)[C@H]1O	373.21540	C11H12N5O8PR				formula	C11H12N5O8PR
chebi:61274				(4Z)-2,8:7,12:11,15:14,18:17,22-pentaanhydro-1,3-O-(2-carboxyethylidene)-4,5,6,9,10,13,19,20,21-nonadeoxy-L-arabino-L-allo-L-allo-docosa-4,9,20-trienitol		C25H32O10	InChI=1S/C25H32O10/c26-21(27)11-22-30-12-20-14(34-22)6-3-5-13-15(32-20)7-8-16-18(31-13)10-19-25(35-16)23(28)24-17(33-19)4-1-2-9-29-24/h1-3,6-8,13-20,22-25,28H,4-5,9-12H2,(H,26,27)/b6-3-/t13-,14+,15+,16-,17+,18+,19-,20-,22?,23-,24+,25-/m1/s1	XIJLRYHHAQASDW-YARZGITESA-N	(4Z)-2,8:7,12:11,15:14,18:17,22-pentaanhydro-1,3-O-(2-carboxyethylidene)-4,5,6,9,10,13,19,20,21-nonadeoxy-L-arabino-L-allo-L-allo-docosa-4,9,20-trienitol	492.51560	[H][C@@]12COC(CC(O)=O)O[C@@]1([H])\\C=C/C[C@@]1([H])O[C@@]3([H])C[C@@]4([H])O[C@@]5([H])CC=CCO[C@]5([H])[C@@H](O)[C@]4([H])O[C@]3([H])C=C[C@]1([H])O2		chebi:36468		reaxys	9453369;	;formula	C25H32O10
chebi:58434				cis,trans-4-hydroxymuconic semialdehyde(1-)		141.10150	OC(\\C=C/C([O-])=O)=C\\C=O	InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1-,5-3+	C6H5O4	NJOJKLHNRGFVOS-REDYYMJGSA-M	(2Z,4E)-4-hydroxy-6-oxohexa-2,4-dienoate		chebi:71944	chebi:35976		formula	C6H5O4
chebi:57734				alpha-D-hexose 1-phosphate(2-)		alpha-D-hexose 1-phosphate dianion				formula	
chebi:79417				17beta-Hydroxy-6beta-methylandrost-4-en-3-one		6beta-Methyltestosterone	302.45100	C[C@@H]1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12	C20H30O2	QRHBXQAFGLVWFW-BEQVDIJNSA-N	InChI=1S/C20H30O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h11-12,14-16,18,22H,4-10H2,1-3H3/t12-,14+,15+,16+,18+,19-,20+/m1/s1				kegg	C14890;	;formula	C20H30O2
chebi:34366				4,4'-Dihydroxybibenzyl		214.260	C14H14O2	InChI=1S/C14H14O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10,15-16H,1-2H2	Oc1ccc(CCc2ccc(O)cc2)cc1	4,4'-(1,2-Ethanediyl)bisphenol	4,4'-Dihydroxybibenzyl	URFNSYWAGGETFK-UHFFFAOYSA-N				cas	6052-84-2;	;kegg	C14341;	;formula	C14H14O2
chebi:119653				N-[[(2R,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridinecarboxamide		C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC=CC=N3)Br)[C@H](C)CO	GYAQMILCNYFRMN-LBTNJELSSA-N	C21H25BrN4O4	477.352	InChI=1S/C21H25BrN4O4/c1-13-10-26(14(2)12-27)20(28)16-8-15(22)9-24-19(16)30-18(13)11-25(3)21(29)17-6-4-5-7-23-17/h4-9,13-14,18,27H,10-12H2,1-3H3/t13-,14-,18+/m1/s1		chebi:25529		lincs	LSM-31099;	;formula	C21H25BrN4O4
chebi:59184				(R)-bevantolol		345.43270	(2R)-1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol	(R)-1-[2-(3,4-dimethoxy-phenyl)-ethylamino]-3-m-tolyloxy-propan-2-ol	InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/t17-/m1/s1	(R)-1-((2-(3,4-dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-2-propanol	(R)-1-(3,4-dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol	HXLAFSUPPDYFEO-QGZVFWFLSA-N	C20H27NO4	(R)-1-(3,4-dimethoxyphenethylamino)-3-(m-tolyloxy)-2-propanol	COc1ccc(CCNC[C@@H](O)COc2cccc(C)c2)cc1OC		chebi:238698		formula	C20H27NO4
chebi:87705				(3S,5Z)-3-hydroxytetradec-5-enoyl-CoA(4-)		(3S,5Z)-3-hydroxytetradec-5-enoyl-coenzyme A(4-)	(3S)-hydroxy-(5Z-tetradecenoyl)-CoA	KJJPUIFALMAQPF-SUAKZGBESA-J	InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h11-12,21-24,28-30,34,43,46-47H,4-10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/b12-11-/t23-,24+,28+,29+,30-,34+/m0/s1	987.844	C35H56N7O18P3S	S(C(=O)C[C@H](C/C=C\\CCCCCCCC)O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O		chebi:57318	chebi:65102	chebi:77331	chebi:83139		formula	C35H56N7O18P3S
chebi:58627				gibberellin A12(2-)		gibberellin A12	UJFQJDAESQJXTG-UFUZVNNQSA-L	[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C([O-])=O	1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylate	InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,15+,18+,19-,20+/m1/s1	330.41800	C20H26O4	(1R,2S,3S,4R,8S,9S,12R)-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylate		chebi:28965	chebi:59139		formula	C20H26O4
chebi:41735				[(2S,5R)-5-(thymin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate		InChI=1S/C10H13N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h2-4,7-8H,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1	[(5R)-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-2,5-DIHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE	[H]OP(=O)(O[H])OC([H])([H])[C@@]1([H])O[C@]([H])(C([H])=C1[H])n1c([H])c(c(=O)n([H])c1=O)C([H])([H])[H]	[(2S,5R)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate	304.19326	C10H13N2O7P	XLPGURCDSRIXFL-JGVFFNPUSA-N				pdbechem	D4M;	;formula	C10H13N2O7P
chebi:64215				2,3-dimethoxynaphthalene-1,4-dione		InChI=1S/C12H10O4/c1-15-11-9(13)7-5-3-4-6-8(7)10(14)12(11)16-2/h3-6H,1-2H3	2,3-dimethoxy-1,4-naphthalenedione	218.20540	NSC 69355	COC1=C(OC)C(=O)c2ccccc2C1=O	2,3-dimethoxy-1,4-naphthoquinone	C12H10O4	DMNQ	ZEGDFCCYTFPECB-UHFFFAOYSA-N		chebi:132142		cas	6956-96-3;	;patent	US4628062	US5314914;	;pmid	19338340	8103030	20803752	8393647;	;formula	C12H10O4;	;reaxys	2049895
chebi:96216				(2R)-2-[(4R,5S)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3OC)O[C@@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO	549.683	InChI=1S/C30H35N3O5S/c1-22-18-33(23(2)21-34)39(35,36)30-14-12-24(11-13-26-9-5-6-10-27(26)37-4)16-28(30)38-29(22)20-32(3)19-25-8-7-15-31-17-25/h5-10,12,14-17,22-23,29,34H,18-21H2,1-4H3/t22-,23-,29-/m1/s1	C30H35N3O5S	AWBBMFXXCINDIY-VDWGHMIBSA-N		chebi:51683		lincs	LSM-7595;	;formula	C30H35N3O5S
chebi:71415		chebi:7591		nitrofurantoin		nitrofurantoinum	1-[(5-Nitrofurfurylidene)amino]hydantoin	5-Nitrofurantoin	NXFQHRVNIOXGAQ-YCRREMRBSA-N	C8H6N4O5	nitrofurantoin	1-((5-Nitrofurfurylidene)amino)hydantoin	InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+	nitrofurantoina	1-{[(5-nitro-2-furyl)methylene]amino}imidazolidine-2,4-dione	nitrofurantoine	238.157	1-(5-Nitro-2-furfurylideneamino)hydantoin	N-(5-Nitrofurfurylidene)-1-aminohydantoin	1-(5-Nitro-2-furfurylidenamino)hydantoin	C1(N(/N=C/C=2OC(=CC2)[N+]([O-])=O)CC(N1)=O)=O				wikipedia	Nitrofurantoin;	;kegg	D00439	C07268;	;formula	C8H6N4O5;	;drugbank	DB00698;	;cas	67-20-9;	;patent	US2927110	WO2010065110	US2898335	US2610181	WO2006019844	WO2008103673;	;pmid	21567157	22876623	22722224	22869929	22252772	22857139	22332195	22285235	22836745	22252808	23114172	22779302	22508296	22929632	22535452	22552451	23113731	22787489	23109011	22977056	22240115	23016316	22923965;	;reaxys	8132135
chebi:1284				2-p-tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole		2-p-Tolyl-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole	C16H16N2S				kegg	C11571;	;formula	C16H16N2S
chebi:80023				Vicenistatin		InChI=1S/C30H48N2O4/c1-21-12-8-7-9-13-23(3)20-32-28(34)15-11-10-14-24(4)27(17-16-22(2)18-21)36-29-19-26(33)30(31-6)25(5)35-29/h7-8,10-12,14-16,23-27,29-31,33H,9,13,17-20H2,1-6H3,(H,32,34)/b8-7+,14-10+,15-11+,21-12+,22-16+/t23-,24-,25+,26-,27-,29-,30+/m0/s1	500.71310	C30H48N2O4	FINGADBUNZWVLV-KVAOKYIVSA-N	CN[C@H]1[C@@H](O)C[C@H](O[C@H]2C\\C=C(C)\\C\\C(C)=C\\C=C\\CC[C@H](C)CNC(=O)\\C=C\\C=C\\[C@@H]2C)O[C@@H]1C		chebi:24995		cas	150999-05-6;	;kegg	C15688;	;knapsack	C00016853;	;formula	C30H48N2O4
chebi:38244				(R)-2-methoxyhexadecanoic acid		(2R)-2-methoxyhexadecanoic acid	C17H34O3	YNBIUHDYZWCBSF-MRXNPFEDSA-N	CCCCCCCCCCCCCC[C@@H](OC)C(O)=O	286.45006	InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m1/s1		chebi:34295		beilstein	8501819;	;formula	C17H34O3
chebi:31792				Mafenide acetate		C7H10N2O2S.C2H4O2	Mafenide acetate				cas	13009-99-9;	;kegg	D01166;	;formula	C7H10N2O2S.C2H4O2
chebi:124497				N-[[(2S,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide		508.633	InChI=1S/C24H36N4O6S/c1-15-12-28(16(2)14-29)23(30)11-19-10-20(26(5)6)8-9-21(19)33-22(15)13-27(7)35(31,32)24-17(3)25-34-18(24)4/h8-10,15-16,22,29H,11-14H2,1-7H3/t15-,16-,22-/m1/s1	VPKXPFIHFFRAMM-XCGNWRKASA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO	C24H36N4O6S		chebi:23665		lincs	LSM-35939;	;formula	C24H36N4O6S
chebi:32240				Tocoretinate		CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\C3=C(C)CCCC3(C)C)c(C)c(C)c2O1	C49H76O3	InChI=1S/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3/b24-16+,28-27+,37-23+,38-33+/t35-,36-,49-/m1/s1	713.128	Tocoretinate	Tretinoin tocoferil	RIQIJXOWVAHQES-UNAKLNRMSA-N				cas	40516-48-1;	;kegg	D01516	C12967;	;formula	C49H76O3
chebi:73044				lumiracoxib		COX 189	{2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid	Prexige	293.72100	COX-189	2-((2-chloro-6-fluorophenyl)amino)-5-methylbenzeneacetic acid	C15H13ClFNO2	Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1	lumiracoxibum	KHPKQFYUPIUARC-UHFFFAOYSA-N	InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)	lumiracoxib	COX189		chebi:33709	chebi:25384		wikipedia	Lumiracoxib;	;pdbechem	LUR;	;kegg	D03714;	;hmdb	HMDB15403;	;formula	C15H13ClFNO2;	;cas	220991-20-8;	;drugbank	DB01283;	;pmid	17380211	15311562	14965322	22621454	15456339	22142375	22732767	19800190	21688392	22069133;	;reaxys	9784107
chebi:114683				2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(thiophen-2-ylmethyl)acetamide		CC1C(=O)N(C2=CC=CC=C2O1)CC(=O)NCC3=CC=CS3	InChI=1S/C16H16N2O3S/c1-11-16(20)18(13-6-2-3-7-14(13)21-11)10-15(19)17-9-12-5-4-8-22-12/h2-8,11H,9-10H2,1H3,(H,17,19)	AVBBDSGNHQAWBO-UHFFFAOYSA-N	C16H16N2O3S	316.377				lincs	LSM-26145;	;formula	C16H16N2O3S
chebi:67420				cryptocaryol E		500.70830	C28H52O7	(5S,6S)-5-hydroxy-6-[(2S*,4S*,6S*,8R*)-2,4,6,8-tetrahydroxytricosyl]-5,6-dihydro-2H-pyran-2-one	CVJWXRNBYKUGQI-AIFRIFMOSA-N	InChI=1S/C28H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(29)18-23(30)19-24(31)20-25(32)21-27-26(33)16-17-28(34)35-27/h16-17,22-27,29-33H,2-15,18-21H2,1H3/t22-,23+,24+,25+,26+,27+/m1/s1	CCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O		chebi:75885		pmid	21539301;	;formula	C28H52O7;	;reaxys	21548646
chebi:52814				C7-oxacyanine cation		YFMAIXBXQGUOBW-UHFFFAOYSA-N	C25H25N2O2	385.47820	InChI=1S/C25H25N2O2/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25/h5-19H,3-4H2,1-2H3/q+1	[H]C(=CC([H])=CC([H])=C1Oc2ccccc2N1CC)C=C([H])c1oc2ccccc2[n+]1CC	3-ethyl-2-[7-(3-ethyl-1,3-benzoxazol-2(3H)-ylidene)hepta-1,3,5-trien-1-yl]-1,3-benzoxazol-3-ium				formula	C25H25N2O2
chebi:27413		chebi:22831	chebi:10351		beta-aminopropionitrile		InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2	NCCC#N	AGSPXMVUFBBBMO-UHFFFAOYSA-N	beta-cyanoethylamine	3-aminopropanenitrile	beta-aminoethyl cyanide	beta-alaninenitrile	3-Aminopropiononitrile	C3H6N2	3-aminopropionitrile	70.09322	H2NCH2CH2CN	BAPN	2-cyanoethylamine	beta-Aminopropionitrile	aminopropionitrile		chebi:22525		wikipedia	Aminopropionitrile;	;cas	151-18-8;	;kegg	C05670;	;hmdb	HMDB04101;	;gmelin	600476;	;formula	C3H6N2;	;beilstein	1698848;	;reaxys	1698848;	;metacyc	BETA-AMINOPROPIONITRILE;	;pmid	24391667	7544946	22434522	6842692
chebi:125731				3-cyclohexyl-1-[[(3S,9S,10S)-16-[(3,5-dimethyl-4-isoxazolyl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C(=O)NC4CCCCC4	ZQVGKRUXDGWSCM-ILSPQUDCSA-N	C34H53N5O8S	InChI=1S/C34H53N5O8S/c1-22-19-39(23(2)21-40)33(41)29-18-28(37-48(43,44)32-25(4)36-47-26(32)5)15-16-30(29)46-24(3)12-10-11-17-45-31(22)20-38(6)34(42)35-27-13-8-7-9-14-27/h15-16,18,22-24,27,31,37,40H,7-14,17,19-21H2,1-6H3,(H,35,42)/t22-,23-,24-,31+/m0/s1	691.881		chebi:24995		lincs	LSM-37300;	;formula	C34H53N5O8S
chebi:60025				(5Z,7E,9E,14Z,17Z)-icosapentaenoate		C20H29O2	XGTCGDUVXWLURC-FZNBEQTOSA-M	(5Z,7E,9E,14Z,17Z)-icosapentaenoate anion	(5Z,7E,9E,14Z,17Z)-icosapentaenoate	(5Z,7E,9E,14Z,17Z)-icosa-5,7,9,14,17-pentaenoate	InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,12-11+,14-13+,16-15-	301.44310	CC\\C=C/C\\C=C/CCC\\C=C\\C=C\\C=C/CCCC([O-])=O		chebi:76567		formula	C20H29O2
chebi:119075				N-[(2S,3S,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]propanamide		340.458	UDNDOFJZCBESNN-HRCADAONSA-N	C18H32N2O4	CCC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CC(=O)NCC2CCCCC2	InChI=1S/C18H32N2O4/c1-2-17(22)20-15-9-8-14(24-16(15)12-21)10-18(23)19-11-13-6-4-3-5-7-13/h13-16,21H,2-12H2,1H3,(H,19,23)(H,20,22)/t14-,15-,16+/m0/s1				lincs	LSM-30524;	;formula	C18H32N2O4
chebi:77979				aclacinomycin T zwitterion		569.59960	C30H35NO10	InChI=1S/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/t13-,17-,19-,20-,24-,25+,30+/m0/s1	CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC	LJZPVWKMAYDYAS-QKKPTTNWSA-N	(1R,2R,4S)-2-ethyl-2,7-dihydroxy-1-(methoxycarbonyl)-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylazaniumyl)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracen-5-olate	aclacinomycin T				formula	C30H35NO10
chebi:127863				[(1S)-1'-(cyclopentylmethyl)-7-methoxy-9-methyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](NCC34CCN(CC4)CC5CCCC5)CO	C24H35N3O2	RMHFYAWCYAVNOG-HXUWFJFHSA-N	397.555	InChI=1S/C24H35N3O2/c1-26-21-13-18(29-2)7-8-19(21)22-23(26)20(15-28)25-16-24(22)9-11-27(12-10-24)14-17-5-3-4-6-17/h7-8,13,17,20,25,28H,3-6,9-12,14-16H2,1-2H3/t20-/m1/s1				lincs	LSM-39419;	;formula	C24H35N3O2
chebi:25105				macrolide antibiotic		macrolide antibiotics	Makrolidantibiotika		chebi:25106		formula	
chebi:75659		chebi:21940		O-acyl-L-carnitine		O-acyl-L-carnitines	C8H14NO4R	C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O	O-acyl-(R)-carnitines	O-acyl-(R)-carnitine		chebi:17387		kegg	C02301;	;metacyc	O-Acyl-L-Carnitines;	;formula	C8H14NO4R
chebi:113429				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (phenylmethyl) ester		473.566	C24H35N5O5	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OCC3=CC=CC=C3)[C@@H](C)CO	DLYGSNKXPRYVCA-XQBPLPMBSA-N	InChI=1S/C24H35N5O5/c1-18-13-28(19(2)15-30)23(31)10-7-11-29-21(12-25-26-29)17-33-22(18)14-27(3)24(32)34-16-20-8-5-4-6-9-20/h4-6,8-9,12,18-19,22,30H,7,10-11,13-17H2,1-3H3/t18-,19+,22-/m1/s1		chebi:24995		lincs	LSM-24839;	;formula	C24H35N5O5
chebi:128316				(6R,7S,8R)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C23H22N4O3/c28-14-20-22(17-7-5-16(6-8-17)4-3-15-1-2-15)19-12-26(13-21(29)27(19)20)23(30)18-11-24-9-10-25-18/h5-11,15,19-20,22,28H,1-2,12-14H2/t19-,20-,22-/m0/s1	C23H22N4O3	VCUIMTGMOAETOU-ONTIZHBOSA-N	C1CC1C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=NC=CN=C5	402.447				lincs	LSM-39871;	;formula	C23H22N4O3
chebi:92230				(5aR,9aR)-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-2-amine		246.352	TUFADSGTJUOBEH-ZWNOBZJWSA-N	InChI=1S/C14H22N4/c1-2-5-18-6-3-4-10-7-12-11(8-13(10)18)9-16-14(15)17-12/h9-10,13H,2-8H2,1H3,(H2,15,16,17)/t10-,13-/m1/s1	CCCN1CCC[C@H]2[C@H]1CC3=CN=C(N=C3C2)N	C14H22N4				lincs	LSM-2277;	;formula	C14H22N4
chebi:127759				(1S,2aR,8bR)-1-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		XMFLVCCSIKQMGD-IPMKNSEASA-N	C21H24N4O3	CCCNC(=O)N1[C@H]2CN(C3=CC=CC=C3[C@H]2[C@H]1CO)C(=O)C4=CN=CC=C4	InChI=1S/C21H24N4O3/c1-2-9-23-21(28)25-17-12-24(20(27)14-6-5-10-22-11-14)16-8-4-3-7-15(16)19(17)18(25)13-26/h3-8,10-11,17-19,26H,2,9,12-13H2,1H3,(H,23,28)/t17-,18+,19+/m0/s1	380.441				lincs	LSM-39316;	;formula	C21H24N4O3
chebi:23003				carbamate ester		carbamate esters	carbamates		chebi:33308		wikipedia	Carbamate
chebi:64005				DHET		dihydroxyeicosatrienoic acid	DiHETrE		chebi:15904	chebi:73155	chebi:35972	chebi:24654	chebi:23899		formula	
chebi:63439				pentaric acid derivative		pentaric acid derivatives		chebi:63437		formula	
chebi:31692				1-deoxy-1-iminoerythritol 4-phosphate		199.099	Iminoerythrose 4-phosphate	PXPUXFCEGUOIKX-UHFFFAOYSA-N	Imino-D-erythrose 4-phosphate	C4H10NO6P	OC(COP(O)(O)=O)C(O)C=N	InChI=1S/C4H10NO6P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-7H,2H2,(H2,8,9,10)				kegg	C12215;	;formula	C4H10NO6P
chebi:52072				ethyl eosin		solvent red 45	C.I. 45386	alcohol soluble eosin	C22H11Br4KO5	spirit soluble eosin	Potassium ethyl o-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate	UKZQEOHHLOYJLY-UHFFFAOYSA-M	potassium 2,4,5,7-tetrabromo-9-{2-[(ethyloxy)carbonyl]phenyl}-3-oxo-3H-xanthen-6-olate	714.03400	[K+].CCOC(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12	InChI=1S/C22H12Br4O5.K/c1-2-30-22(29)10-6-4-3-5-9(10)15-11-7-13(23)18(27)16(25)20(11)31-21-12(15)8-14(24)19(28)17(21)26;/h3-8,27H,2H2,1H3;/q;+1/p-1				cas	6359-05-3;	;pmid	18856449	22900579;	;formula	C22H11Br4KO5
chebi:64348				N-methylvaline		N-methylvaline	131.17290	InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)	MeVal	(S/R)-N-methylvaline	CNC(C(C)C)C(O)=O	AKCRVYNORCOYQT-UHFFFAOYSA-N	methylvaline	C6H13NO2				cas	2566-32-7;	;patent	US6015800	US5622934;	;reaxys	1721711;	;formula	C6H13NO2
chebi:57924				L-dopaquinone zwitterion		(2S)-2-ammonio-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoate	195.17210	(2S)-2-azaniumyl-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoate	InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1	C9H9NO4	[NH3+][C@@H](CC1=CC(=O)C(=O)C=C1)C([O-])=O	AHMIDUVKSGCHAU-LURJTMIESA-N	L-dopaquinone				formula	C9H9NO4
chebi:102464				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide		430.462	OUTWOBHUWTVFCP-MKXGPGLRSA-N	InChI=1S/C21H29F3N2O4/c1-25(2)20(28)9-17-7-8-18-19(30-17)13-29-12-16(27)11-26(18)10-14-3-5-15(6-4-14)21(22,23)24/h3-6,16-19,27H,7-13H2,1-2H3/t16-,17-,18-,19+/m1/s1	C21H29F3N2O4	CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2CC3=CC=C(C=C3)C(F)(F)F)O				lincs	LSM-13815;	;formula	C21H29F3N2O4
chebi:133046				Cys-Gly disulfide dizwitterion		(Cys-Gly)2 dizwitterion	[NH3+]C(C(=O)NCC(=O)[O-])CSSCC(C(=O)NCC(=O)[O-])[NH3+]	2,2'-{disulfanediylbis[(2-azaniumyl-1-oxopropane-3,1-diyl)azanediyl]}diacetate	KDJVKDYFFTWHBO-UHFFFAOYSA-N	C10H18N4O6S2	Cys-Gly, oxidized	InChI=1S/C10H18N4O6S2/c11-5(9(19)13-1-7(15)16)3-21-22-4-6(12)10(20)14-2-8(17)18/h5-6H,1-4,11-12H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18)	Cys-Gly dimer dizwitterion	354.406	Cys(Cys-Gly)-Gly dizwitterion	Cys-Gly, oxidised		chebi:60466		formula	C10H18N4O6S2
chebi:66250				tolybyssidin B		C72H114N16O16S	1-{3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38E)-32-benzyl-17-[(2S)-butan-2-yl]-38-ethylidene-5-(4-hydroxybenzyl)-14,20-bis[(1R)-1-hydroxyethyl]-8-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11,23,26,29,35-penta(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclononatriacontan-2-yl]propyl}guanidine	1491.83800	QONBOMKYCJJCSL-WPQAJTLNSA-N	InChI=1S/C72H114N16O16S/c1-17-40(13)56-69(102)88-57(41(14)89)70(103)85-55(39(11)12)67(100)84-54(38(9)10)66(99)83-52(36(5)6)65(98)80-50(33-43-23-20-19-21-24-43)63(96)82-51(35(3)4)64(97)76-46(18-2)59(92)77-47(25-22-31-75-72(73)74)60(93)79-49(34-44-26-28-45(91)29-27-44)62(95)78-48(30-32-105-16)61(94)81-53(37(7)8)68(101)87-58(42(15)90)71(104)86-56/h18-21,23-24,26-29,35-42,47-58,89-91H,17,22,25,30-34H2,1-16H3,(H,76,97)(H,77,92)(H,78,95)(H,79,93)(H,80,98)(H,81,94)(H,82,96)(H,83,99)(H,84,100)(H,85,103)(H,86,104)(H,87,101)(H,88,102)(H4,73,74,75)/b46-18+/t40-,41+,42+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1	CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)\\C(NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(C)C)C(C)C)C(C)C)C(C)C)=C/C)C(C)C)[C@@H](C)O		chebi:24613		pmid	11429991;	;formula	C72H114N16O16S;	;reaxys	8828543
chebi:94685				1-methyl-2-(2-thiophen-2-ylethenyl)-5,6-dihydro-4H-pyrimidine		InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3	C11H14N2S	CN1CCCN=C1C=CC2=CC=CS2	YSAUAVHXTIETRK-UHFFFAOYSA-N	206.309				lincs	LSM-5721;	;formula	C11H14N2S
chebi:106292				1-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-phenylurea		C27H35N3O5S	513.651	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@H](C)CO	InChI=1S/C27H35N3O5S/c1-19(2)11-12-22-13-14-26-24(15-22)35-25(20(3)16-30(21(4)18-31)36(26,33)34)17-29(5)27(32)28-23-9-7-6-8-10-23/h6-10,13-15,19-21,25,31H,16-18H2,1-5H3,(H,28,32)/t20-,21+,25-/m0/s1	GKCJFKOMNRYVJH-BKSPAHHJSA-N				lincs	LSM-17653;	;formula	C27H35N3O5S
chebi:125196				N-[(1S)-2-hydroxy-1-phenylethyl]-N-(3-methylbut-2-enyl)-3-phenyl-2-propynamide		InChI=1S/C22H23NO2/c1-18(2)15-16-23(21(17-24)20-11-7-4-8-12-20)22(25)14-13-19-9-5-3-6-10-19/h3-12,15,21,24H,16-17H2,1-2H3/t21-/m1/s1	CC(=CCN([C@H](CO)C1=CC=CC=C1)C(=O)C#CC2=CC=CC=C2)C	PCWNDSDJZMZSNJ-OAQYLSRUSA-N	C22H23NO2	333.424				lincs	LSM-36663;	;formula	C22H23NO2
chebi:77667				2,4-divinyl protochlorophyllide a(1-)		YXBIPIDDNARELO-KKNVGXODSA-K	COC(=O)[C@H]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61	{3-[(21R)-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9,14-divinyl-3,4-didehydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(3-)}magnesiate(1-)	InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,31H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-3/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1	C35H29MgN4O5	609.93400		chebi:35757		formula	C35H29MgN4O5
chebi:123000				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		HHORGFBYQNPTJA-SFNAGVRGSA-N	C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCCC5=CC=CC=C5	InChI=1S/C30H30F3N3O5/c31-30(32,33)19-6-8-20(9-7-19)35-29(39)36-21-10-11-25-23(14-21)24-15-22(40-26(17-37)28(24)41-25)16-27(38)34-13-12-18-4-2-1-3-5-18/h1-11,14,22,24,26,28,37H,12-13,15-17H2,(H,34,38)(H2,35,36,39)/t22-,24-,26+,28+/m0/s1	569.573	C30H30F3N3O5				lincs	LSM-34443;	;formula	C30H30F3N3O5
chebi:18435				(+)-7-isojasmonic acid		(+)-Epijasmonic acid	(+)-7-isojasmonic acid	InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+/m1/s1	CC\\C=C/C[C@H]1[C@H](CCC1=O)CC(O)=O	ZNJFBWYDHIGLCU-QKMQQOOLSA-N	C12H18O3	{(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid	2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid	210.26950		chebi:61121	chebi:25754		kegg	C16317;	;formula	C12H18O3;	;lipid_maps_instance	LMFA02020003;	;reaxys	4180666;	;knapsack	C00000446;	;metacyc	CPD-731
chebi:109135				N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(2-methyl-3-furanyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]thio]acetamide		C17H22N6O2S2	HSMBFKVOTOXWBD-UHFFFAOYSA-N	406.528	CCC1=NN=C(S1)NC(=O)CSC2=NN=C(N2CC(C)C)C3=C(OC=C3)C	InChI=1S/C17H22N6O2S2/c1-5-14-19-21-16(27-14)18-13(24)9-26-17-22-20-15(23(17)8-10(2)3)12-6-7-25-11(12)4/h6-7,10H,5,8-9H2,1-4H3,(H,18,21,24)				lincs	LSM-20533;	;formula	C17H22N6O2S2
chebi:110904				4,4,4-trifluoro-N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-41(5,37)38)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)25(35)11-12-27(28,29)30/h9-10,14,18-20,24,31,34H,6-8,11-13,15-17H2,1-5H3/t18-,19+,20-,24-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	609.701	C27H42F3N3O7S	LBVOXJOHMPITGR-ZBNTXBBCSA-N		chebi:24995		lincs	LSM-22348;	;formula	C27H42F3N3O7S
chebi:24583				hexitol		hexitol	hexitols		chebi:17522		
chebi:116916				dCMP-dTMP		629.406	C19H29N5O15P2	NMGZVJDQABHTSU-KJHCXILBSA-N	5-amino-1,8-bis(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4a-methyl-1,4a,4b,8,8a,8b-hexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,4,7(3H)-trione	C12C(C3(C1N(C(NC3=O)=O)[C@@H]4O[C@@H]([C@H](C4)O)COP(=O)(O)O)C)C(=NC(N2[C@@H]5O[C@@H]([C@H](C5)O)COP(=O)(O)O)=O)N	InChI=1S/C19H29N5O15P2/c1-19-12-13(23(17(28)21-15(12)20)10-2-6(25)8(38-10)4-36-40(30,31)32)14(19)24(18(29)22-16(19)27)11-3-7(26)9(39-11)5-37-41(33,34)35/h6-14,25-26H,2-5H2,1H3,(H2,20,21,28)(H,22,27,29)(H2,30,31,32)(H2,33,34,35)/t6-,7-,8+,9+,10+,11+,12?,13?,14?,19?/m0/s1		chebi:18326		pmid	22817898;	;formula	C19H29N5O15P2
chebi:87839				cytochalasin Z16		InChI=1S/C28H33NO5/c1-17-9-8-12-22-15-19(3)20(4)24-23(16-21-10-6-5-7-11-21)29-26(31)28(22,24)34-27(32)33-14-13-18(2)25(17)30/h5-8,10-15,17-18,20,22-24H,9,16H2,1-4H3,(H,29,31)/b12-8+,14-13+/t17-,18-,20+,22-,23-,24-,28+/m0/s1	DDDUJNASCQCTDS-MXWWOFSUSA-N	(4E,6S,8S,10E,11aS,14S,14aS,15S,17aR)-15-benzyl-6,8,13,14-tetramethyl-9,11a,14,14a,15,16-hexahydro-2H-[1,3]dioxacyclotridecino[4,5-d]isoindole-2,7,17(6H,8H)-trione	cytochalasin Z16	C28H33NO5	463.566	C=1[C@H]2[C@@]3(C(N[C@H]([C@@]3([C@@H](C1C)C)[H])CC4=CC=CC=C4)=O)OC(=O)OC=C[C@@H](C(=O)[C@H](CC=C2)C)C		chebi:74222	chebi:46838	chebi:3992		pmid	24838010;	;formula	C28H33NO5;	;reaxys	27722607
chebi:130395				1-[[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		JQKHDUWQEWCERO-SOLZYKTISA-N	672.758	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F	C31H43F3N4O7S	InChI=1S/C31H43F3N4O7S/c1-20-17-38(21(2)19-39)29(40)26-16-25(36-46(5,42)43)13-14-27(26)45-22(3)8-6-7-15-44-28(20)18-37(4)30(41)35-24-11-9-23(10-12-24)31(32,33)34/h9-14,16,20-22,28,36,39H,6-8,15,17-19H2,1-5H3,(H,35,41)/t20-,21-,22-,28-/m1/s1		chebi:24995		lincs	LSM-41944;	;formula	C31H43F3N4O7S
chebi:119831				2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid		C16H14ClNO4S	InChI=1S/C16H14ClNO4S/c17-13-5-7-14(8-6-13)23(21,22)18-10-12-4-2-1-3-11(12)9-15(18)16(19)20/h1-8,15H,9-10H2,(H,19,20)	C1C(N(CC2=CC=CC=C21)S(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)O	MWFNHAUXOMDUFH-UHFFFAOYSA-N	351.806				lincs	LSM-31275;	;formula	C16H14ClNO4S
chebi:81582				2,2',4,4',5-Pentabromodiphenyl ether		InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H	C12H5Br5O	BDE 99	WHPVYXDFIXRKLN-UHFFFAOYSA-N	Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1	PBDE 99	564.68800		chebi:35618		cas	60348-60-9;	;kegg	C18203;	;formula	C12H5Br5O
chebi:46599				(2S)-2-\{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino\}propane-1-thiol		C9H16N4S	212.31630	[H]SC([H])([H])[C@@]([H])(N([H])C([H])([H])c1c([H])nc(nc1N([H])[H])C([H])([H])[H])C([H])([H])[H]	(2S)-2-{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino}propane-1-thiol	2-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}PROPANE-1-THIOL	BGGAKPFEDJLRDQ-LURJTMIESA-N	InChI=1S/C9H16N4S/c1-6(5-14)11-3-8-4-12-7(2)13-9(8)10/h4,6,11,14H,3,5H2,1-2H3,(H2,10,12,13)/t6-/m0/s1		chebi:47908		pdbechem	YF3;	;formula	C9H16N4S
chebi:113674				3-cyclohexyl-1-[[(2S,3S)-8-[(4-fluorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	C29H39FN4O6S	InChI=1S/C29H39FN4O6S/c1-19-16-34(20(2)18-35)28(36)25-15-23(32-41(38,39)24-12-9-21(30)10-13-24)11-14-26(25)40-27(19)17-33(3)29(37)31-22-7-5-4-6-8-22/h9-15,19-20,22,27,32,35H,4-8,16-18H2,1-3H3,(H,31,37)/t19-,20-,27+/m0/s1	590.709	GFSCIXLFWMXIKM-OWOAZTCBSA-N		chebi:35358		lincs	LSM-25106;	;formula	C29H39FN4O6S
chebi:79310				R24		LFMFPKKYRXFHHZ-UHFFFAOYSA-N	284.74400	Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl	RPW-24	C15H13ClN4	InChI=1S/C15H13ClN4/c1-9-6-7-10(8-12(9)16)18-15-19-13-5-3-2-4-11(13)14(17)20-15/h2-8H,1H3,(H3,17,18,19,20)	N(2)-(3-chloro-4-methylphenyl)quinazoline-2,4-diamine	2-N-(3-chloro-4-methylphenyl) quinazoline-2,4-diamine				pmid	22719261;	;formula	C15H13ClN4
chebi:75511				5-bromo-4-chloro-3-indolyl alpha-D-glucuronide		422.61300	5-bromo-4-chloroindoxyl alpha-D-glucuronide	C14H13BrClNO7	InChI=1S/C14H13BrClNO7/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14,17-20H,(H,21,22)/t9-,10-,11+,12-,14-/m0/s1	[H][C@@]1(O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)Oc1c[nH]c2ccc(Br)c(Cl)c12	DHJFFLKPAYHPHU-HNRZYHPDSA-N	5-bromo-4-chloro-1H-indol-3-yl alpha-D-glucopyranosiduronic acid		chebi:52773		formula	C14H13BrClNO7
chebi:101265				2-[(1R,3R,4aS,9aR)-6-amino-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		InChI=1S/C15H19NO5/c1-19-14(18)6-9-5-11-10-4-8(16)2-3-12(10)21-15(11)13(7-17)20-9/h2-4,9,11,13,15,17H,5-7,16H2,1H3/t9-,11+,13-,15-/m1/s1	HQNYHUFQGPMYGV-VDYMJLGFSA-N	C15H19NO5	293.316	COC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)N				lincs	LSM-12632;	;formula	C15H19NO5
chebi:101527				1-(2-methoxyphenyl)-3-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C26H36N4O5/c1-17-14-29(3)18(2)16-35-22-12-11-19(13-20(22)25(31)30(4)15-24(17)34-6)27-26(32)28-21-9-7-8-10-23(21)33-5/h7-13,17-18,24H,14-16H2,1-6H3,(H2,27,28,32)/t17-,18+,24+/m0/s1	484.589	C26H36N4O5	MQWQDAVBIBJDRV-HOOSLVGPSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-12890;	;formula	C26H36N4O5
chebi:123963				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		592.729	C36H40N4O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO	InChI=1S/C36H40N4O4/c1-25-21-40(26(2)24-41)35(42)20-31-19-32(38-36(43)30-15-17-37-18-16-30)13-14-33(31)44-34(25)23-39(3)22-27-9-11-29(12-10-27)28-7-5-4-6-8-28/h4-19,25-26,34,41H,20-24H2,1-3H3,(H,38,43)/t25-,26+,34-/m1/s1	IQSVNIDGIMJPQN-NWDSAUNBSA-N				lincs	LSM-35405;	;formula	C36H40N4O4
chebi:103695				N-[[(2S,3R)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@@H](C)CO	InChI=1S/C28H36N4O4/c1-19-16-32(20(2)18-33)28(35)24-14-23(22-7-5-4-6-8-22)15-30-27(24)36-25(19)17-31(3)26(34)13-21-9-11-29-12-10-21/h7,9-12,14-15,19-20,25,33H,4-6,8,13,16-18H2,1-3H3/t19-,20+,25-/m1/s1	C28H36N4O4	492.611	ZECMXSZSTQYLBY-OHUGHZGNSA-N		chebi:35618		lincs	LSM-15039;	;formula	C28H36N4O4
chebi:130341				1-[(1R)-1'-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		C25H28ClN3O3	InChI=1S/C25H28ClN3O3/c1-16(31)29-15-25(13-28(14-25)11-17-4-6-18(26)7-5-17)23-20-9-8-19(32-3)10-21(20)27(2)24(23)22(29)12-30/h4-10,22,30H,11-15H2,1-3H3/t22-/m0/s1	KRDDKDDFMRKMHZ-QFIPXVFZSA-N	CC(=O)N1CC2(CN(C2)CC3=CC=C(C=C3)Cl)C4=C([C@@H]1CO)N(C5=C4C=CC(=C5)OC)C	453.962				lincs	LSM-41890;	;formula	C25H28ClN3O3
chebi:74239				phosphatidylinositol 36:0(1-)		O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	PI(36:0)	PI 36:0	C45H86O13P	phosphatidylinositol(36:0)		chebi:57880		formula	C45H86O13P
chebi:92334				N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepin-2-yl]acetamide		343.469	C17H17N3OS2	InChI=1S/C17H17N3OS2/c1-10(21)19-16-15(11-5-4-8-18-9-14(11)23-16)17-20-12-6-2-3-7-13(12)22-17/h2-3,6-7,18H,4-5,8-9H2,1H3,(H,19,21)	CC(=O)NC1=C(C2=C(S1)CNCCC2)C3=NC4=CC=CC=C4S3	FOQRQYRINCSWQP-UHFFFAOYSA-N				lincs	LSM-2408;	;formula	C17H17N3OS2
chebi:106947				1-cyclohexyl-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		532.716	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CNC	HLGABPGRBQKPOU-HRGDABNKSA-N	C29H48N4O5	InChI=1S/C29H48N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h13-14,16,20-23,27,30,34H,5-12,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21+,22+,27+/m0/s1		chebi:24995		lincs	LSM-18301;	;formula	C29H48N4O5
chebi:52595				1-alkyl-2-acyl-sn-glycerol		C4H6O4R2	1-O-alkyl-2-acyl-sn-glycerol	2-Acyl-1-alkyl-sn-glycerol	1-Alkyl-2-acylglycerol	1-O-alkyl-2-O-acyl-sn-glycerol	OC[C@@H](CO[*])OC([*])=O	1-alkyl-2-acyl-sn-glycerols		chebi:598		kegg	C03201;	;formula	C4H6O4R2
chebi:100586				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		573.703	IXXIZSABFJAVRH-JGCYXCAYSA-N	COC1=CC=C(C=C1)S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)N[C@@H]4CCN(C4)CC5=CC=CC=C5)O	C29H39N3O7S	InChI=1S/C29H39N3O7S/c1-37-24-7-10-26(11-8-24)40(35,36)32-18-23(33)19-38-20-28-27(32)12-9-25(39-28)15-29(34)30-22-13-14-31(17-22)16-21-5-3-2-4-6-21/h2-8,10-11,22-23,25,27-28,33H,9,12-20H2,1H3,(H,30,34)/t22-,23-,25-,27-,28+/m1/s1		chebi:35358		lincs	LSM-11960;	;formula	C29H39N3O7S
chebi:129553				1-cyclohexyl-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		InChI=1S/C36H46N4O5/c1-25-21-40(26(2)24-41)35(42)31-15-10-16-32(38-36(43)37-28-11-6-4-7-12-28)34(31)45-33(25)23-39(3)22-27-17-19-30(20-18-27)44-29-13-8-5-9-14-29/h5,8-10,13-20,25-26,28,33,41H,4,6-7,11-12,21-24H2,1-3H3,(H2,37,38,43)/t25-,26+,33+/m0/s1	ANNRRBNONSWPEH-RLYJWURVSA-N	614.776	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	C36H46N4O5		chebi:35618		lincs	LSM-41104;	;formula	C36H46N4O5
chebi:133570				eugenol sulfate		OS(OC=1C=CC(=CC1OC)CC=C)(=O)=O	InChI=1S/C10H12O5S/c1-3-4-8-5-6-9(10(7-8)14-2)15-16(11,12)13/h3,5-7H,1,4H2,2H3,(H,11,12,13)	244.266	2-methoxy-4-(prop-2-en-1-yl)phenyl hydrogen sulfate	C10H12O5S	sulfuric acid mono-(4-allyl-2-methoxy-phenyl ester)	4-allyl-2-methoxyphenyl hydrogen sulfate	XWAZTQUZONPJEW-UHFFFAOYSA-N		chebi:25235	chebi:37919		cas	95480-60-7;	;reaxys	3329536;	;formula	C10H12O5S
chebi:29229				iodous acid		HOIO	SRPSOCQMBCNWFR-UHFFFAOYSA-N	hydroxy-lambda(3)-iodanone	HIO2	hydroxidooxidoiodine	[IO(OH)]	iodous acid	InChI=1S/HIO2/c2-1-3/h(H,2,3)	159.91121	[H]OI=O				gmelin	239609;	;formula	HIO2
chebi:59396				P. mirabilis O24 O-specific polysaccharide		Proteus mirabilis O24 O-specific polysaccharide	[(->3)beta-D-GalNAc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GalNAc(1->4)-beta-D-GlcNAc(1->)]n	(C30H49N3O21)n	[(->3)beta-D-GalpNAc-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GalpNAc(1->4)-beta-D-GlcpNAc(1->)]n	P. mirabilis O24 O-PS repeating unit				pmid	10456314;	;formula	(C30H49N3O21)n
chebi:132798				2-methylquinoxaline-6-carboxylic acid		188.183	2-methyl-1,4-naphthyridine-6-carboxylic acid	C12=C(N=CC(=N1)C)C=C(C=C2)C(=O)O	6-carboxy-2-methyl-1,4-naphthyridine	6-carboxy-2-methylquinoxaline	2-methylquinoxaline-6-carboxylic acid	InChI=1S/C10H8N2O2/c1-6-5-11-9-4-7(10(13)14)2-3-8(9)12-6/h2-5H,1H3,(H,13,14)	C10H8N2O2	HNVISYCQYHXXLI-UHFFFAOYSA-N		chebi:33859	chebi:25384		reaxys	10250590;	;formula	C10H8N2O2;	;pmid	16309903	16406213
chebi:17937		chebi:21377	chebi:13159	chebi:58327	chebi:6288	chebi:6291	chebi:13156		L-rhamnono-1,4-lactone		6-deoxy-L-mannono-1,4-lactone	162.14060	[H][C@]1(OC(=O)[C@H](O)[C@@H]1O)[C@H](C)O	VASLEPDZAKCNJX-KLVWXMOXSA-N	L-rhamnono-1,4-lactone	L-Rhamnono-1,4-lactone	C6H10O5	L-Rhamno-1,4-lactone	(3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-one	InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4+,5-/m0/s1		chebi:26545		kegg	C02991;	;formula	C6H10O5
chebi:104029				4-tert-butyl-N-[(5-methyl-2-furanyl)methylideneamino]-2-thiazolamine		CC1=CC=C(O1)C=NNC2=NC(=CS2)C(C)(C)C	ZQIPGMMXNTXGPR-UHFFFAOYSA-N	C13H17N3OS	InChI=1S/C13H17N3OS/c1-9-5-6-10(17-9)7-14-16-12-15-11(8-18-12)13(2,3)4/h5-8H,1-4H3,(H,15,16)	263.360				lincs	LSM-15387;	;formula	C13H17N3OS
chebi:86958				vanillyl beta-D-glucopyranoside		InChI=1S/C14H20O8/c1-20-9-4-7(2-3-8(9)16)6-21-14-13(19)12(18)11(17)10(5-15)22-14/h2-4,10-19H,5-6H2,1H3/t10-,11-,12+,13-,14-/m1/s1	COc1cc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	XNUBWLDOGBNCKT-RKQHYHRCSA-N	(4-hydroxy-3-methoxyphenyl)methyl beta-D-glucopyranoside	C14H20O8	316.30380		chebi:25235	chebi:22798		formula	C14H20O8
chebi:60299				beta-D-GalNAc-(1->4)-D-Gal		beta-D-N-acetylgalactosaminyl-(1->4)-D-galactose	C14H25NO11	DRHGSSXSNNHAAL-KMJSDMRTSA-N	InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)8(19)5(2-16)25-14(7)26-12-6(3-17)24-13(23)11(22)10(12)21/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10-,11-,12+,13?,14+/m1/s1	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-D-galactopyranose	beta-D-GalpNAc-(1->4)-D-Galp	4-O-(2-acetamido-2-deoxy-beta-D-galactopyranosyl)-D-galactopyranose	383.34840	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO				pmid	19913595;	;formula	C14H25NO11
chebi:27555		chebi:26319	chebi:8508		prostaglandin C2		CMBOTAQMTNMTBD-KLASNZEFSA-N	PGC2	CCCCC[C@H](O)\\C=C\\C1=CCC(=O)[C@@H]1C\\C=C/CCCC(O)=O	334.44980	Prostaglandin C2	C20H30O4	InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-,18+/m0/s1		chebi:26336		kegg	C05955;	;formula	C20H30O4;	;lipid_maps_instance	LMFA03010133
chebi:3716		chebi:314701		cinoxacin		cinoxacinum	cinoxacine	262.21820	1-ethyl-6,7-methylenedioxy-4(1H)-oxocinnoline-3-carboxylic acid	1-ethyl-4-oxo-1,4-dihydro[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid	C12H10N2O5	cinoxacino	cinoxacin	InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)	5-Ethyl-8-oxo-5,8-dihydro-1,3-dioxa-5,6-diaza-cyclopenta[b]naphthalene-7-carboxylic acid	VDUWPHTZYNWKRN-UHFFFAOYSA-N	CCn1nc(C(O)=O)c(=O)c2cc3OCOc3cc12		chebi:25754		wikipedia	Cinoxacin;	;beilstein	1084304;	;lincs	LSM-6552;	;kegg	D00872;	;hmdb	HMDB14965;	;formula	262.21820	C12H10N2O5;	;patent	US3669965	DE2005104;	;cas	28657-80-9;	;drugbank	DB00827;	;pmid	3005575
chebi:85724				triacylglycerol 47:1		TAG(47:1)	TG(47:1)	C50H94O6	[*]C(=O)OCC(COC([*])=O)OC([*])=O	791.2778		chebi:17855		formula	C50H94O6
chebi:58454		chebi:24991		kynurenate		188.15950	InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/p-1	4-hydroxyquinoline-2-carboxylate	C10H6NO3	kynurenate	Oc1cc(nc2ccccc12)C([O-])=O	HCZHHEIFKROPDY-UHFFFAOYSA-M		chebi:38773		formula	C10H6NO3
chebi:91746				(7S,9S)-7-[[(4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione		AOJJSUZBOXZQNB-BLSUDJMZSA-N	C[C@H]1[C@H]([C@H](CC(O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O	543.520	C27H29NO11	InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17?,22+,27-/m0/s1				lincs	LSM-1622;	;formula	C27H29NO11
chebi:57963				vitexin-7-olate		OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1	InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/p-1/t14-,17-,18+,19-,21+/m1/s1	431.36960	(1S)-1,5-anhydro-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-oxido-4-oxo-4H-chromen-8-yl]-D-glucitol	SGEWCQFRYRRZDC-VPRICQMDSA-M	vitexin-7-olate(1-)	vitexin anion	vitexin-7-olate anion	C21H19O10				formula	C21H19O10
chebi:103527				1-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C35H47N5O5	617.780	InChI=1S/C35H47N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,41H,8-10,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26+,27+,33-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	LMYACBAJSFEPOG-HYHRRZRMSA-N		chebi:24995		lincs	LSM-14871;	;formula	C35H47N5O5
chebi:100679				3-chloro-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		InChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-21-11-18(26-33(29,30)19-7-5-6-17(24)10-19)8-9-20(21)23(28)27(3)13-22(15)31-4/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16+,22+/m1/s1	C23H30ClN3O5S	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C	496.021	PSXVKIUCJIMJLV-VVBPWWLESA-N		chebi:24995		lincs	LSM-12053;	;formula	C23H30ClN3O5S
chebi:117445				2-[(1R,3R,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C22H23FN2O6	YVFPRJXGACQPOR-CKJDJMSUSA-N	InChI=1S/C22H23FN2O6/c1-29-20(27)10-13-9-15-14-8-12(6-7-18(14)31-21(15)19(11-26)30-13)24-22(28)25-17-5-3-2-4-16(17)23/h2-8,13,15,19,21,26H,9-11H2,1H3,(H2,24,25,28)/t13-,15-,19-,21+/m1/s1	430.427	COC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4F				lincs	LSM-28894;	;formula	C22H23FN2O6
chebi:117152				N-(3-acetylphenyl)-5,7-dimethyl-2-pyrazolo[1,5-a]pyrimidinecarboxamide		C17H16N4O2	CC1=CC(=NC2=CC(=NN12)C(=O)NC3=CC=CC(=C3)C(=O)C)C	VCUDGAYSKNHUEP-UHFFFAOYSA-N	308.335	InChI=1S/C17H16N4O2/c1-10-7-11(2)21-16(18-10)9-15(20-21)17(23)19-14-6-4-5-13(8-14)12(3)22/h4-9H,1-3H3,(H,19,23)				lincs	LSM-28601;	;formula	C17H16N4O2
chebi:58962				3,4,5-trimethoxydihydrocinnamate		ZCYXGVJUZBKJAI-UHFFFAOYSA-M	InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)/p-1	COc1cc(CCC([O-])=O)cc(OC)c1OC	3-(3,4,5-trimethoxyphenyl)propanoate	C12H15O5	239.24450		chebi:35757		formula	C12H15O5
chebi:50670		chebi:41365	chebi:50669		N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine		N,N'-diacetylchitobiose	InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+/m1/s1	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	C16H28N2O11	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	betaGlcNAc(1->4)betaGlcNAc	2-acetamido-4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-beta-D-glucopyranose	CDOJPCSDOXYJJF-KSKNGZLJSA-N	beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc	DI(N-ACETYL-D-GLUCOSAMINE)	424.40040	N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine		chebi:28681		pdbechem	CBS;	;formula	C16H28N2O11	424.40040;	;drugbank	DB03013;	;beilstein	1443242;	;patent	US7060790;	;pmid	19059777	18083153	20045674	12617608	19443021	7521740;	;reaxys	1443242
chebi:77803				2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-)		KACPVQQHDVBVFC-UHFFFAOYSA-M	2-amino-3-carboxymuconate 6-semialdehyde	C7H6NO5	InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-1	2-azaniumyl-3-(3-oxoprop-1-enyl)but-2-enedioate	[NH3+]C(C([O-])=O)=C(C=CC=O)C([O-])=O	184.12680		chebi:35695		formula	C7H6NO5
chebi:93849				2-[(7-hydroxy-4-methyl-2-oxo-1-benzopyran-8-yl)methylamino]-4-methylpentanoic acid		InChI=1S/C17H21NO5/c1-9(2)6-13(17(21)22)18-8-12-14(19)5-4-11-10(3)7-15(20)23-16(11)12/h4-5,7,9,13,18-19H,6,8H2,1-3H3,(H,21,22)	CC1=CC(=O)OC2=C1C=CC(=C2CNC(CC(C)C)C(=O)O)O	YPJLUCAXHFPZJD-UHFFFAOYSA-N	319.353	C17H21NO5				lincs	LSM-4405;	;formula	C17H21NO5
chebi:68248				homoplatensimide A methyl ester		C26H36N2O6	methyl N(2)-{(2E)-5-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]-2-methylpent-2-enoyl}-L-glutaminate	BVPNOTWJHHTSBH-XGSQICLUSA-N	472.57380	[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CC\\C=C(/C)C(=O)N[C@@H](CCC(N)=O)C(=O)OC)[C@]31[H]	InChI=1S/C26H36N2O6/c1-15(22(31)28-17(23(32)33-4)7-8-20(27)30)6-5-10-24(2)19(29)9-11-26-13-16-12-18(21(24)26)34-25(16,3)14-26/h6,9,11,16-18,21H,5,7-8,10,12-14H2,1-4H3,(H2,27,30)(H,28,31)/b15-6+/t16-,17+,18+,21+,24-,25+,26+/m1/s1		chebi:51751	chebi:3992	chebi:37407	chebi:25248		formula	C26H36N2O6
chebi:87156				(Z)-N-cyclopropyldodec-2-enamide		C15H27NO	(2Z)-N-cyclopropyldodec-2-enamide	YHFRZMJIRJLAGT-KHPPLWFESA-N	JM068	237.382	InChI=1S/C15H27NO/c1-2-3-4-5-6-7-8-9-10-11-15(17)16-14-12-13-14/h10-11,14H,2-9,12-13H2,1H3,(H,16,17)/b11-10-	C(CCCCCCC/C=C\\C(=O)NC1CC1)C		chebi:51751	chebi:29348		formula	C15H27NO
chebi:37372				tetraphosphorus hexaoxide		P4O6	219.89144	tricyclo[3.3.1.1(3,7)]tetraphosphoxane	InChI=1S/O6P4/c1-7-2-9-4-8(1)5-10(3-7)6-9	tetraphosphorus hexaoxide	O6P4	(P2O3)2	2,4,6,8,9,10-hexaoxa-1,3,5,7-tetraphosphatricyclo[3.3.1.1(3,7)]decane	phosphorus(III) oxide	phosphorus oxide	o1p2op3op1op(o2)o3	Phosphortrioxid	VSAISIQCTGDGPU-UHFFFAOYSA-N	Phosphor(III)-oxid				cas	12440-00-5	10248-58-5;	;wikipedia	Phosphorus_trioxide;	;gmelin	26856;	;formula	O6P4
chebi:115616				6-(butan-2-ylthio)-1-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one		CCC(C)SC1=NC(=O)C2=CNN(C2=N1)C3=CC=C(C=C3)C	314.407	C16H18N4OS	InChI=1S/C16H18N4OS/c1-4-11(3)22-16-18-14-13(15(21)19-16)9-17-20(14)12-7-5-10(2)6-8-12/h5-9,11,17H,4H2,1-3H3	DKRXLDZLVCGMER-UHFFFAOYSA-N				lincs	LSM-27073;	;formula	C16H18N4OS
chebi:53291				2-halophenol		93.10330	Oc1ccccc1*	C6H5O	2-halophenols				formula	C6H5O
chebi:113472				1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)N=N2)[C@H](C)CO	544.647	InChI=1S/C26H40N8O5/c1-19-14-34(20(2)17-35)25(36)5-4-8-33-15-22(29-30-33)18-39-23(19)16-31(3)26(37)28-21-6-7-27-24(13-21)32-9-11-38-12-10-32/h6-7,13,15,19-20,23,35H,4-5,8-12,14,16-18H2,1-3H3,(H,27,28,37)/t19-,20+,23-/m0/s1	C26H40N8O5	PUSZFNDBKFADMS-MZKRTTBSSA-N		chebi:24995		lincs	LSM-24879;	;formula	C26H40N8O5
chebi:124108				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		InChI=1S/C32H36F3N3O4/c1-21-17-38(22(2)20-39)31(41)27-16-26(36-30(40)15-23-7-5-4-6-8-23)13-14-28(27)42-29(21)19-37(3)18-24-9-11-25(12-10-24)32(33,34)35/h4-14,16,21-22,29,39H,15,17-20H2,1-3H3,(H,36,40)/t21-,22-,29+/m0/s1	C32H36F3N3O4	583.642	FBQLWMVPJOKXNU-IHMCZWCLSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-35550;	;formula	C32H36F3N3O4
chebi:53620				methylisothiazolinone		MIT	115.15400	InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3	MI	Cn1sccc1=O	C4H5NOS	2-methyl-1,2-thiazol-3(2H)-one	2-Methyl-4-isothiazolin-3-one	2-Methyl-3(2H)-isothiazolone	BEGLCMHJXHIJLR-UHFFFAOYSA-N				wikipedia	Methylisothiazolinone;	;beilstein	606203;	;formula	C4H5NOS;	;cas	2682-20-4;	;patent	EP2289335;	;pmid	23340392	18198720	23510349	21777214	23601061	21616561	23510348	21504436;	;reaxys	606203
chebi:122953				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C25H29N3O5	451.516	VGFNAMSCNMBZFO-NARIEAHCSA-N	C1CC1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5	InChI=1S/C25H29N3O5/c29-14-22-25-20(11-18(32-22)12-23(30)27-13-16-1-2-16)19-10-17(3-4-21(19)33-25)28-24(31)9-15-5-7-26-8-6-15/h3-8,10,16,18,20,22,25,29H,1-2,9,11-14H2,(H,27,30)(H,28,31)/t18-,20-,22+,25+/m1/s1				lincs	LSM-34396;	;formula	C25H29N3O5
chebi:69917				8-desmethylsideroxylin		5,4'-dihydroxy-7-methoxy-6-methylflavone	C17H14O5	5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-4H-chromen-4-one	InChI=1S/C17H14O5/c1-9-13(21-2)8-15-16(17(9)20)12(19)7-14(22-15)10-3-5-11(18)6-4-10/h3-8,18,20H,1-2H3	298.29010	VQCXCCMCKDSXMQ-UHFFFAOYSA-N	COc1cc2oc(cc(=O)c2c(O)c1C)-c1ccc(O)cc1		chebi:25401		reaxys	6152386;	;formula	C17H14O5;	;pmid	21661731
chebi:93592				(3R)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one		InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18-/m1/s1	413.421	C22H23NO7	AKNNEGZIBPJZJG-QZTJIDSGSA-N	CN1CCC2=CC3=C(C(=C2[C@@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3				lincs	LSM-4043;	;formula	C22H23NO7
chebi:127417				4-(dimethylamino)-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		C23H38N4O6S	InChI=1S/C23H38N4O6S/c1-16-13-27(17(2)15-28)23(30)19-12-18(24-22(29)8-7-11-25(3)4)9-10-20(19)33-21(16)14-26(5)34(6,31)32/h9-10,12,16-17,21,28H,7-8,11,13-15H2,1-6H3,(H,24,29)/t16-,17-,21-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	498.638	PSOBHRQFTWDSLH-FIKGOQFSSA-N				lincs	LSM-38975;	;formula	C23H38N4O6S
chebi:40620				(2S,3R)-2-(4-\{2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy\}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol		[H]Oc1c([H])c([H])c(c([H])c1[H])[C@@]1([H])Sc2c([H])c(O[H])c([H])c([H])c2O[C@@]1([H])c1c([H])c([H])c(OC([H])([H])C([H])([H])N2C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C2([H])[H])c([H])c1[H]	(2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-YL]ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL	C28H31NO4S	COJFASLRENZFLP-FNZLKOBSSA-N	(2S,3R)-2-(4-{2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol	477.61608	InChI=1S/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19-,27+,28-/m1/s1				pdbechem	AIU;	;formula	C28H31NO4S
chebi:99037				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		472.456	InChI=1S/C22H27F3N2O6/c23-22(24,25)11-26-19(29)9-14-8-16-15-7-13(27-21(30)12-3-5-31-6-4-12)1-2-17(15)33-20(16)18(10-28)32-14/h1-2,7,12,14,16,18,20,28H,3-6,8-11H2,(H,26,29)(H,27,30)/t14-,16-,18+,20+/m1/s1	QSBPACLFOOFXHF-BIJSTVTOSA-N	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC(F)(F)F	C22H27F3N2O6				lincs	LSM-10416;	;formula	C22H27F3N2O6
chebi:90465				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d16:1)(1-)		alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylhexadecasphing-4-enine	O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(d16:1)(1-)	C40H68N2O21R	912.970	alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylhexadecasphingosine(1-)		chebi:79210		formula	C40H68N2O21R
chebi:129726				LSM-41277		415.484	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-20-19(28-4)8-6-16(30-20)9-10-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16-,19-,20+/m0/s1	OISGRMDYSXSLAB-JKTDJZPLSA-N	C[C@H]1C(=O)N(C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	C22H29N3O5		chebi:24995		lincs	LSM-41277;	;formula	C22H29N3O5
chebi:6499				lipoxin B4		Lipoxin B4	(6E,8Z,10E,12E)-(5S,14R,15S)-Trihydroxyicosa-6,8,10,12-tetraenoic acid	(5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoic acid	(5S,14R,6E,8Z,10E,12E,15S)-5,14,15-trihydroxy-6,8,10,12-eicosatetraenoic acid	InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1	C20H32O5	UXVRTOKOJOMENI-WLPVFMORSA-N	5(S),14(R)-lipoxin B4	5,14,15-Thet	LipoxinB4	CCCCC[C@H](O)[C@H](O)\\C=C\\C=C\\C=C/C=C/[C@@H](O)CCCC(O)=O	352.46508	LXB4	5S,14R,15S-8-cis-lipoxin B	(5S,6E,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyeicosa-6,8,10,12-tetraenoic acid	5S,14R,15S-Trihydroxy-6E,8Z,10E,12E-eicosatetraenoic acid	5S,14R,15S-6,10,12-trans-8-cis-triHETE		chebi:26208	chebi:6497	chebi:24654	chebi:15904		kegg	C06315;	;formula	C20H32O5;	;lipid_maps_instance	LMFA03040002;	;cas	92950-25-9;	;pmid	9535221	8690917;	;reaxys	4707370
chebi:110901				3-(1,3-benzodioxol-5-yl)-1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		InChI=1S/C32H46N4O7/c1-21-17-36(22(2)19-37)31(38)26-16-25(34(4)5)11-13-27(26)43-23(3)9-7-8-14-40-30(21)18-35(6)32(39)33-24-10-12-28-29(15-24)42-20-41-28/h10-13,15-16,21-23,30,37H,7-9,14,17-20H2,1-6H3,(H,33,39)/t21-,22+,23-,30-/m0/s1	C32H46N4O7	SIEZSLVXLUPDNY-GOXVIRKJSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4	598.731		chebi:24995		lincs	LSM-22345;	;formula	C32H46N4O7
chebi:35864				disodium aurothiomalate		sodium aurum(I) thiomalate	sodium aurothiomalate	[Na+].[Na+].[O-]C(=O)CC(S[Au])C([O-])=O	disodium thiomalato-S-aurate(I)	[(1,2-dicarboxyethyl)thio]gold disodium salt	disodium thiomalato-S-gold(I)	disodium [2-(sulfanyl-kappaS)butanedioato(3-)]aurate(2-)	390.07631	VXIHRIQNJCRFQX-UHFFFAOYSA-K	gold sodium thiomalate	Na2[Au(thiomalate)]	C4H3AuNa2O4S	InChI=1S/C4H6O4S.Au.2Na/c5-3(6)1-2(9)4(7)8;;;/h2,9H,1H2,(H,5,6)(H,7,8);;;/q;3*+1/p-3				gmelin	1308855	1268392;	;formula	C4H3AuNa2O4S;	;reaxys	14647662
chebi:64541				phosphatidylcholine O-34:3		phosphatidylcholine(O-34:3)	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	C42H80NO7P	PC O-34:3	PC(O-34:3)	742.06090	GPCho(O-34:3)		chebi:68489		pmid	19347970;	;formula	C42H80NO7P
chebi:76061				1-O-palmitylglycerol		Glycerol hexadecyl ether	OOWQBDFWEXAXPB-UHFFFAOYSA-N	1-O-hexadecylglycerol	1-O-Hexadecylglycerol	Chimyl alcohol	316.51910	CCCCCCCCCCCCCCCCOCC(O)CO	C19H40O3	1-palmitylglycerol	3-(hexadecyloxy)propane-1,2-diol	1-hexadecylglycerol	(1)-3-(Hexadecyloxy)propane-1,2-diol	InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3		chebi:52575		cas	6145-69-3;	;kegg	C13859;	;formula	C19H40O3
chebi:113184				LSM-24595		475.586	WNNPRGGVTYMKOL-UHFFFAOYSA-N	C25H21N3O3S2	InChI=1S/C25H21N3O3S2/c1-27-15-19(16-8-3-2-4-9-16)25(24(27)18-11-5-6-12-20(18)26-21(24)29)22(30)28(23(32)33-25)14-17-10-7-13-31-17/h2-13,19H,14-15H2,1H3,(H,26,29)	CN1CC(C2(C13C4=CC=CC=C4NC3=O)C(=O)N(C(=S)S2)CC5=CC=CO5)C6=CC=CC=C6		chebi:22475		lincs	LSM-24595;	;formula	C25H21N3O3S2
chebi:98826				1-(2-fluorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C27H37FN4O4/c1-6-13-32-15-18(2)25(35-5)16-31(4)26(33)21-14-20(11-12-24(21)36-17-19(32)3)29-27(34)30-23-10-8-7-9-22(23)28/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H2,29,30,34)/t18-,19+,25-/m0/s1	CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)OC[C@H]1C)C)OC)C	HTKHLCDDEOIAQO-CEYNDMKZSA-N	500.607	C27H37FN4O4		chebi:24995		lincs	LSM-10205;	;formula	C27H37FN4O4
chebi:33999				(1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene		CC(=O)N[C@@H](CS[C@H]1C=Cc2ccccc2[C@@H]1O)C(O)=O	UPBOCTGEVBXZNT-IHRRRGAJSA-N	C15H17NO4S	(1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene	307.366	InChI=1S/C15H17NO4S/c1-9(17)16-12(15(19)20)8-21-13-7-6-10-4-2-3-5-11(10)14(13)18/h2-7,12-14,18H,8H2,1H3,(H,16,17)(H,19,20)/t12-,13-,14-/m0/s1		chebi:51569		kegg	C14798;	;formula	C15H17NO4S
chebi:53060				6-[6-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-2-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-(1->4)-alpha-glucosaminyl]-O-acyl-1-phosphatidyl-1D-myo-inositol		6-[6-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-2-(2-aminoethylphosphoryl)-alpha-mannosyl-(1->6)-alpha-2-(2-aminoethylphosphoryl)mannosyl-(1->4)-alpha-glucosaminyl]-O-acyl-1-phosphatidyl-1D-myo-inositols		chebi:24275		kegg	G13044;	;formula	
chebi:30117				dialuminide(1-)		[Al+]=[Al--]	Al2	Al2(-)	dialuminide(1-)	WSPQNZREMRJPCV-UHFFFAOYSA-N	[Al2](-)	53.96308	InChI=1S/2Al/q-2;+1		chebi:33630		gmelin	460;	;formula	Al2
chebi:130357				3-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		InChI=1S/C23H29N3O4S/c1-16-13-26(17(2)15-27)31(28,29)23-9-8-20(19-7-5-6-18(10-19)12-24)11-21(23)30-22(16)14-25(3)4/h5-11,16-17,22,27H,13-15H2,1-4H3/t16-,17+,22+/m0/s1	C23H29N3O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C)[C@H](C)CO	443.561	LWEPDIWGKODBDO-GSHUGGBRSA-N		chebi:18379		lincs	LSM-41906;	;formula	C23H29N3O4S
chebi:89178				DG(18:2(9Z,12Z)/22:2(13Z,16Z)/0:0)		DAG(18:2n6/22:2n6)	Diacylglycerol	Diglyceride	673.062	InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,23,41,44H,3-10,15-16,20-22,24-40H2,1-2H3/b13-11-,14-12-,19-17-,23-18-/t41-/m0/s1	DG(18:2/22:2)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	DG(18:2w6/22:2w6)	Diacylglycerol(40:4)	Diacylglycerol(18:2/22:2)	1-Linoleoyl-2-docosadienoyl-sn-glycerol	DAG(18:2/22:2)	XQABSIGFGYYERB-AFRYFLNXSA-N	C43H76O5	Diacylglycerol(18:2n6/22:2n6)	Diacylglycerol(18:2w6/22:2w6)	DG(40:4)	DG(18:2n6/22:2n6)	DAG(40:4)	(2S)-1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoate	DAG(18:2w6/22:2w6)		chebi:18035		hmdb	HMDB07262;	;pmid	20671299;	;formula	C43H76O5
chebi:132532				1-(alk-1-enyl)-2-acyl-glycero-3-phosphoglycerol(1-)		C(OCC(COP(OCC(CO)O)(=O)[O-])OC(*)=O)=C*	328.011	C9H14O9PR2		chebi:132535		formula	C9H14O9PR2
chebi:30978				oxazirene		TYCZWVSOBCRZOB-UHFFFAOYSA-N	CHNO	InChI=1S/CHNO/c1-2-3-1/h1H	O1C=N1	43.02478	oxazirene				beilstein	1209286;	;gmelin	647264	647262;	;formula	CHNO
chebi:73341				Ala-Asp-Gly		KIUYPHAMDKDICO-WHFBIAKZSA-N	C9H15N3O6	ADG	A-D-G	L-alanyl-L-alpha-aspartylglycine	L-Ala-L-Asp-Gly	InChI=1S/C9H15N3O6/c1-4(10)8(17)12-5(2-6(13)14)9(18)11-3-7(15)16/h4-5H,2-3,10H2,1H3,(H,11,18)(H,12,17)(H,13,14)(H,15,16)/t4-,5-/m0/s1	C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(O)=O	261.23190		chebi:47923		formula	C9H15N3O6
chebi:115297				N-[(5R,6S,9R)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		VQXGITUCISALNO-MRUHUIDDSA-N	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C3CC3)C)OC)C	InChI=1S/C24H35N3O5/c1-6-22(28)25-18-9-10-19-20(11-18)32-14-16(3)27(23(29)17-7-8-17)12-15(2)21(31-5)13-26(4)24(19)30/h9-11,15-17,21H,6-8,12-14H2,1-5H3,(H,25,28)/t15-,16+,21-/m0/s1	C24H35N3O5	445.553		chebi:24995		lincs	LSM-26754;	;formula	C24H35N3O5
chebi:58544				3',4',5,7-pentahydroxy-8-methoxyflavon-3-olate		3,3',4',5,7-pentahydroxy-8-methoxyflavone	C16H11O8	331.25370	ZASFHSAGASJGRN-UHFFFAOYSA-M	InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3/p-1	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxo-4H-chromen-3-olate	COc1c(O)cc(O)c2c1oc(-c1ccc(O)c(O)c1)c([O-])c2=O				metacyc	33457-PENTAHYDROXY-8-METHOXYFLAVON;	;formula	C16H11O8
chebi:78732				9-HPETE		LIYCOTUUWOESJK-OIZRIKEUSA-N	C20H32O4	CCCCC\\C=C/C\\C=C/CC(OO)\\C=C\\C=C/CCCC(O)=O	9-HpETE	(5Z,7E,11Z,14Z)-9-hydroperoxyicosa-5,7,11,14-tetraenoic acid	9-hydroperoxy-5Z,7E,11Z,14Z-eicosatetraenoic acid	InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/b7-6-,11-9-,13-10-,17-14+	336.46570		chebi:24644		reaxys	5288966;	;formula	C20H32O4;	;lipid_maps_instance	LMFA03060040
chebi:61271				scopolamine hydrobromide (anhydrous)		(-)-hyoscine hydrobromide (anhydrous)	WTGQALLALWYDJH-MOUKNHLCSA-N	Br.CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1	scopolaminium bromide (anhydrous)	scopolamine bromide	InChI=1S/C17H21NO4.BrH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11-,12-,13-,14+,15-,16+;/m1./s1	(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide	(-)-scopolamine hydrobromide	(1R,2R,4S,5S,7s,9s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane bromide	(-)-scopolamine bromide (anhydrous)	(-)-scopolamine bromide	hyoscine bromide (anhydrous)	scopolammonium bromide (anhydrous)	scopolaminium bromide	384.26500	(-)-scopolamine hydrobromide (anhydrous)	hyoscine bromide	scopolamine hydrobromide	(-)-hyoscine hydrobromide	scopolammonium bromide	C17H22BrNO4	scopolamine bromide (anhydrous)				cas	114-49-8;	;drugbank	DB00747;	;reaxys	4341992;	;formula	C17H22BrNO4
chebi:114972				1-(1-adamantyl)-3-[1-(phenylmethyl)-4-pyrazolyl]urea		C1C2CC3(CC1CC(C3)C2)NC(=O)NC4=CN(N=C4)CC5=CC=CC=C5	C21H26N4O	350.458	OIOPLWGPWFSWNX-UHFFFAOYSA-N	InChI=1S/C21H26N4O/c26-20(24-21-9-16-6-17(10-21)8-18(7-16)11-21)23-19-12-22-25(14-19)13-15-4-2-1-3-5-15/h1-5,12,14,16-18H,6-11,13H2,(H2,23,24,26)				lincs	LSM-26434;	;formula	C21H26N4O
chebi:129735				[(8R,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		481.652	CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C#CCN(C)C	InChI=1S/C27H35N3O3S/c1-21-9-4-5-11-26(21)34(32,33)29-17-6-7-18-30-24(19-29)27(25(30)20-31)23-14-12-22(13-15-23)10-8-16-28(2)3/h4-5,9,11-15,24-25,27,31H,6-7,16-20H2,1-3H3/t24-,25+,27-/m0/s1	OWCQDSOVMCWDRH-WEWMWRJBSA-N	C27H35N3O3S				lincs	LSM-41286;	;formula	C27H35N3O3S
chebi:123070				1-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea		548.555	C27H31F3N4O5	CN1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F	CWTFRDOIHJRUHI-YTAKYCMFSA-N	InChI=1S/C27H31F3N4O5/c1-33-8-10-34(11-9-33)24(36)14-19-13-21-20-12-18(6-7-22(20)39-25(21)23(15-35)38-19)32-26(37)31-17-4-2-16(3-5-17)27(28,29)30/h2-7,12,19,21,23,25,35H,8-11,13-15H2,1H3,(H2,31,32,37)/t19-,21-,23-,25+/m1/s1				lincs	LSM-34513;	;formula	C27H31F3N4O5
chebi:62737				all-trans-4,4'-diapophytoene		dehydrosqualene	C30H48	12trans-dehydrosqualene	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	(6E,10E,12E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,12,14,18,22-heptaene	(12E)-dehydrosqualene	all-trans-4,4'-diapophytoene	408.70210	4,4'-diapophytoene	12-trans-dehydrosqualene	NXJJBCPAGHGVJC-MAYJZIKRSA-N	InChI=1S/C30H48/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-18,23-24H,11-14,19-22H2,1-8H3/b10-9+,27-17+,28-18+,29-23+,30-24+		chebi:62736		reaxys	1821234;	;formula	C30H48;	;pmid	10498735	8002598	11566453
chebi:126817				(1S,5R)-N-(4-fluorophenyl)-7-[4-(4-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide		C25H24FN3O2	417.476	COC1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4C(=O)NC5=CC=C(C=C5)F	InChI=1S/C25H24FN3O2/c1-31-21-12-6-17(7-13-21)16-2-4-18(5-3-16)24-22-14-27-15-23(24)29(22)25(30)28-20-10-8-19(26)9-11-20/h2-13,22-24,27H,14-15H2,1H3,(H,28,30)/t22-,23+,24?	ARSUAUPWLYNDSQ-VSGJHWFKSA-N				lincs	LSM-38380;	;formula	C25H24FN3O2
chebi:132003				(10aS)-10,10a-dihydrophenazine-1-carboxylate		C13H9N2O2	C1=CC=CC2=C1N[C@]3(C(=CC=CC3=N2)C(=O)[O-])[H]	XMQOCNWUNJVNBJ-LBPRGKRZSA-M	(10aS)-10,10a-dihydrophenazine-1-carboxylate	InChI=1S/C13H10N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7,12,15H,(H,16,17)/p-1/t12-/m0/s1	225.223		chebi:63473	chebi:35757		metacyc	CPD-19106;	;formula	C13H9N2O2
chebi:130282				3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		471.614	InChI=1S/C25H33N3O4S/c1-5-11-27(4)16-24-18(2)15-28(19(3)17-29)33(30,31)25-10-9-22(13-23(25)32-24)21-8-6-7-20(12-21)14-26/h6-10,12-13,18-19,24,29H,5,11,15-17H2,1-4H3/t18-,19+,24-/m1/s1	C25H33N3O4S	CCCN(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=CC(=C3)C#N)[C@@H](C)CO)C	MVMICABGPKVLSI-YDIMBITNSA-N		chebi:18379		lincs	LSM-41831;	;formula	C25H33N3O4S
chebi:3760				cloransulam-methyl		429.812	methyl 3-chloro-2-{[(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]amino}benzoate	methyl 3-chloro-2-(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidin-2-ylsulfonamido)benzoate	First Rate	C15H13ClFN5O5S	InChI=1S/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7,21H,3H2,1-2H3	methyl 3-chloro-2-[[(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]amino]benzoate	methyl 3-chloro-N-(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidin-2-ylsulfonyl)anthranilate	DE 565	BIKACRYIQSLICJ-UHFFFAOYSA-N	cloransulam - methyl	C1(C(OC)=O)=CC=CC(=C1NS(C=2N=C3C=C(F)N=C(OCC)N3N2)(=O)=O)Cl	methyl 3-chloro-2-(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamido)benzoate		chebi:25248	chebi:35358		agr	IND23326453	IND23230253	IND44331981	IND23318039	IND21242095;	;kegg	C10907;	;hmdb	HMDB33147;	;formula	C15H13ClFN5O5S;	;pesticides	derivatives/cloransulam-methyl;	;cas	147150-35-4;	;pmid	26884355	11128225	10888581;	;reaxys	7501727
chebi:100339				N-[(5S,6R,9R)-8-(4-fluorophenyl)sulfonyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=C(C=C4)F	C28H33FN4O7S	YFDKGQSBBJTRGV-UYPAYLBCSA-N	InChI=1S/C28H33FN4O7S/c1-17-14-33(41(36,37)22-9-6-20(29)7-10-22)18(2)16-39-25-13-21(30-27(34)24-12-19(3)40-31-24)8-11-23(25)28(35)32(4)15-26(17)38-5/h6-13,17-18,26H,14-16H2,1-5H3,(H,30,34)/t17-,18-,26-/m1/s1	588.650		chebi:24995		lincs	LSM-11714;	;formula	C28H33FN4O7S
chebi:116987				5-[1-[(2-chlorophenyl)methyl]-2,5-dimethyl-3-pyrrolyl]-N-(1-methoxypropan-2-yl)-6H-1,3,4-thiadiazin-2-amine		404.958	C20H25ClN4OS	InChI=1S/C20H25ClN4OS/c1-13(11-26-4)22-20-24-23-19(12-27-20)17-9-14(2)25(15(17)3)10-16-7-5-6-8-18(16)21/h5-9,13H,10-12H2,1-4H3,(H,22,24)	CC1=CC(=C(N1CC2=CC=CC=C2Cl)C)C3=NN=C(SC3)NC(C)COC	VERXCDZMLMBGMO-UHFFFAOYSA-N				lincs	LSM-28435;	;formula	C20H25ClN4OS
chebi:6905				Metoprolol succinate		Metoprolol succinate	Toprol XL (TN)	2C15H25NO3.C4H6O4				cas	98418-47-4;	;kegg	D00635;	;formula	2C15H25NO3.C4H6O4
chebi:96586				3-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-5-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		InChI=1S/C32H40N4O7S/c1-21-18-36(22(2)20-37)44(40,41)30-15-10-24(23-8-7-9-25(16-23)31(38)34(3)4)17-28(30)43-29(21)19-35(5)32(39)33-26-11-13-27(42-6)14-12-26/h7-17,21-22,29,37H,18-20H2,1-6H3,(H,33,39)/t21-,22-,29+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	CBOPBGRHGQIOTR-IHMCZWCLSA-N	C32H40N4O7S	624.750				lincs	LSM-7965;	;formula	C32H40N4O7S
chebi:61243				beta-D-Galp-(1->3)-beta-D-GalpNAc		2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-galactopyranose	C14H25NO11	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactose	HMQPEDMEOBLSQB-UFLFEMAHSA-N	beta-D-Gal-(1->3)-beta-D-GalNAc	betaGal(1->3)betaGalNAc	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranose	383.34840	Galb1-3GalNAcb	InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14+/m1/s1	beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose		chebi:546807		pmid	9203341	6548409	25568069	2458640	7521740	19443021	2457603;	;formula	C14H25NO11;	;reaxys	5772782
chebi:100791				2-[(2R,5R,6S)-5-amino-6-(hydroxymethyl)-2-oxanyl]acetic acid methyl ester		COC(=O)C[C@H]1CC[C@H]([C@H](O1)CO)N	C9H17NO4	InChI=1S/C9H17NO4/c1-13-9(12)4-6-2-3-7(10)8(5-11)14-6/h6-8,11H,2-5,10H2,1H3/t6-,7-,8-/m1/s1	OCLDGUCQSRMFDC-BWZBUEFSSA-N	203.236				lincs	LSM-12165;	;formula	C9H17NO4
chebi:97333				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(pyridine-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide		C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC=NC=C3)O)O[C@@H]1CC(=O)NCC4=CC(=CC=C4)F	C24H28FN3O5	457.496	VWRSVZSWDSMGOW-MBDNFAEBSA-N	InChI=1S/C24H28FN3O5/c25-18-3-1-2-16(10-18)12-27-23(30)11-20-4-5-21-22(33-20)15-32-14-19(29)13-28(21)24(31)17-6-8-26-9-7-17/h1-3,6-10,19-22,29H,4-5,11-15H2,(H,27,30)/t19-,20+,21-,22+/m1/s1		chebi:26420	chebi:33859		lincs	LSM-8712;	;formula	C24H28FN3O5
chebi:46800				ethanethioic O-acid		ethanethioic O-acid	76.11856	DUYAAUVXQSMXQP-UHFFFAOYSA-N	C2H4OS	CC(O)=S	InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)		chebi:26952		beilstein	1733298;	;gmelin	1216872;	;formula	C2H4OS
chebi:45230		chebi:45226	chebi:30317		(R)-dihydrolipoic acid		RDHLA	IZFHEQBZOYJLPK-SSDOTTSWSA-N	(R)-DHLA	(6R)-DHLA	InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m1/s1	(R)-6,8-Dihydrothioctic acid	(6R)-6,8-dimercaptooctanoic acid	208.34344	(6R)-6,8-disulfanyloctanoic acid	(6R)-6,8-dihydrothioctic acid	C8H16O2S2	DIHYDROLIPOIC ACID	OC(=O)CCCC[C@@H](S)CCS		chebi:18047		beilstein	1722776;	;pdbechem	RED;	;pmid	17134844	7651213;	;formula	208.34344	C8H16O2S2;	;metacyc	CPD-296
chebi:43487				(2S)-2-\{(R)-carboxy[(2-thienylacetyl)amino]methyl\}-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid		2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID	(2S)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid	C14H16N2O5S2	[H]OC(=O)C1=C(C([H])([H])[H])C([H])([H])S[C@]([H])(N1[H])[C@]([H])(N([H])C(=O)C([H])([H])c1sc([H])c([H])c1[H])C(=O)O[H]	JRYZEMHNDUZNMI-RYUDHWBXSA-N	356.41932	InChI=1S/C14H16N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,11-12,16H,5-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/t11-,12-/m0/s1		chebi:46978		pdbechem	KCP;	;formula	C14H16N2O5S2
chebi:123319				2-[[4-ethyl-5-(2-furanyl)-1,2,4-triazol-3-yl]thio]-1-(10-phenothiazinyl)ethanone		ASZRHXKUEMHBKN-UHFFFAOYSA-N	C22H18N4O2S2	InChI=1S/C22H18N4O2S2/c1-2-25-21(17-10-7-13-28-17)23-24-22(25)29-14-20(27)26-15-8-3-5-11-18(15)30-19-12-6-4-9-16(19)26/h3-13H,2,14H2,1H3	CCN1C(=NN=C1SCC(=O)N2C3=CC=CC=C3SC4=CC=CC=C42)C5=CC=CO5	434.537				lincs	LSM-34762;	;formula	C22H18N4O2S2
chebi:31313				Bucladesine sodium		Actosin (TM)	C18H23N5O8P.Na	Bucladesine sodium				cas	16980-89-5;	;kegg	D01238;	;formula	C18H23N5O8P.Na
chebi:6946				Miraxanthin-II		InChI=1S/C13H14N2O8/c16-10(17)5-7(11(18)19)14-2-1-6-3-8(12(20)21)15-9(4-6)13(22)23/h1-3,7,9,15H,4-5H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/b6-1-,14-2-	YHGOPYILBIAFGW-PVOBATAUSA-N	326.259	Miraxanthin-II	C13H14N2O8	OC(=O)CC(\\N=C/C=C1CC(NC(=C\\1)C(O)=O)C(O)=O)C(O)=O				cas	5375-63-3;	;kegg	C08555;	;knapsack	C00001596;	;formula	C13H14N2O8
chebi:45002		chebi:44855	chebi:45000		N-[4-(4-nitrophenylphospho)butanoyl]-D-alanine		PARA-NITROPHENYL PHOSPHONOBUTANOYL D-ALANINE	N-[4-(4-nitrophenylphospho)butyryl]-D-alanine	KBXXIYHMPQZHCH-VIFPVBQESA-N	InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m0/s1	C13H17N2O8P	N-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanoyl}-D-alanine	C[C@H](NC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O	360.25640	p-nitrophenyl phosphonobutanoyl D-alanine		chebi:59566		pdbechem	PDE;	;formula	360.25640	C13H17N2O8P;	;pdb	1KN4;	;beilstein	9151198;	;drugbank	DB08377;	;pmid	11878955
chebi:28418		chebi:24207	chebi:5307		gentamycin A		468.49940	InChI=1S/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3/t5-,6+,7-,8+,9+,10+,11+,12+,13-,14-,15+,16-,17+,18-/m0/s1	LKKVGKXCMYHKSL-LLZRLKDCSA-N	(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-3-(methylamino)-alpha-L-xylopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside	Gentamycin A	CN[C@@H]1[C@@H](O)CO[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H]1O	C18H36N4O10	O-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(3-deoxy-3-(methylamino)-alpha-D-xylopyranosyl-(1-6))-2-deoxy-D-streptamine	Gentamicin A				cas	13291-74-2;	;kegg	C01917;	;formula	C18H36N4O10
chebi:127553				[(1S)-1'-(cyclopropylmethyl)-2-[(2-fluorophenyl)methyl]-7-methoxy-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		FLRSNSGRCBBTLF-RUZDIDTESA-N	C28H34FN3O2	463.588	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)CC5CC5)CC6=CC=CC=C6F)CO	InChI=1S/C28H34FN3O2/c1-34-21-8-9-22-24(14-21)30-27-25(17-33)32(16-20-4-2-3-5-23(20)29)18-28(26(22)27)10-12-31(13-11-28)15-19-6-7-19/h2-5,8-9,14,19,25,30,33H,6-7,10-13,15-18H2,1H3/t25-/m1/s1				lincs	LSM-39110;	;formula	C28H34FN3O2
chebi:83707				1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanol		C16H13F2N3O	OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F	InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2	301.29070	JWUCHKBSVLQQCO-UHFFFAOYSA-N		chebi:26878		formula	C16H13F2N3O
chebi:97166				LSM-8545		C29H33FN2O5S	InChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)25-13-7-6-12-24(25)23-11-5-4-10-22(23)19-37-27(20)17-31(3)38(35,36)28-15-9-8-14-26(28)30/h4-15,20-21,27,33H,16-19H2,1-3H3/t20-,21+,27+/m1/s1	QWRJLEHIBFFHOL-BUEREQSYSA-N	540.648	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@@H](C)CO		chebi:35358		lincs	LSM-8545;	;formula	C29H33FN2O5S
chebi:99845				2-[(2S,4aR,12aR)-5-methyl-8-[(2-methylphenyl)sulfonylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		C23H26N2O7S	RXPZKEATMSRBBD-HQRMLTQVSA-N	474.529	CC1=CC=CC=C1S(=O)(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@H](O4)CC(=O)O)N(C3=O)C	InChI=1S/C23H26N2O7S/c1-14-5-3-4-6-21(14)33(29,30)24-15-7-10-19-17(11-15)23(28)25(2)18-9-8-16(12-22(26)27)32-20(18)13-31-19/h3-7,10-11,16,18,20,24H,8-9,12-13H2,1-2H3,(H,26,27)/t16-,18+,20-/m0/s1		chebi:35358		lincs	LSM-11224;	;formula	C23H26N2O7S
chebi:18320		chebi:23854	chebi:4664	chebi:11174		1,4-dithiothreitol		InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2	DL-threo-1,4-Dimercapto-2,3-butanediol	154.25100	threo-1,4-Dimercapto-2,3-butanediol	1,4-Dithiothreitol	DTT	C4H10O2S2	VHJLVAABSRFDPM-UHFFFAOYSA-N	Cleland's reagent	rel-(2R,3R)-1,4-disulfanylbutane-2,3-diol	1,4-dithiothreitol	Dithiothreitol	OC(CS)C(O)CS	Dithiotreitol	rac-Dithiothreitol	(R*,R*)-1,4-dimercapto-2,3-butanediol	DTL		chebi:25189	chebi:23853		cas	3483-12-3;	;lincs	LSM-36870;	;kegg	C00265;	;formula	C4H10O2S2;	;beilstein	8144556;	;drugbank	DB04447;	;pmid	7592847	18022205	16901854	24124079	23673948
chebi:113130				1-(2,4-difluorophenyl)-3-[4-(2-pyridinyl)-2-thiazolyl]urea		C15H10F2N4OS	332.330	InChI=1S/C15H10F2N4OS/c16-9-4-5-11(10(17)7-9)19-14(22)21-15-20-13(8-23-15)12-3-1-2-6-18-12/h1-8H,(H2,19,20,21,22)	C1=CC=NC(=C1)C2=CSC(=N2)NC(=O)NC3=C(C=C(C=C3)F)F	LGGVJHCTAUPYSX-UHFFFAOYSA-N				lincs	LSM-24540;	;formula	C15H10F2N4OS
chebi:8303				Polycarpine		C21H23NO6	YYHGQOLZRYICRS-SXGWCWSVSA-N	Polycarpine	InChI=1S/C21H23NO6/c1-25-17-6-5-14(20(24)21(17)28-4)9-16-15-11-19(27-3)18(26-2)10-13(15)7-8-22(16)12-23/h5-6,9-12,24H,7-8H2,1-4H3/b16-9-	385.411	COc1cc2CCN(C=O)\\C(=C/c3ccc(OC)c(OC)c3O)c2cc1OC				cas	63490-92-6;	;kegg	C09610;	;knapsack	C00001904;	;formula	C21H23NO6
chebi:39007				perfluoro-1,3-dimethyladamantane		524.09646	1,2,2,3,4,4,6,6,8,8,9,9,10,10-tetradecafluoro-5,7-bis(trifluoromethyl)tricyclo[3.3.1.1(3,7)]decane	1,2,2,3,4,4,6,6,8,8,9,9,10,10-tetradecafluoro-5,7-bis(trifluoromethyl)adamantane	FC(F)(F)C12C(F)(F)C3(F)C(F)(F)C(F)(C1(F)F)C(F)(F)C(C(F)(F)F)(C3(F)F)C2(F)F	F-1,3-DMA	LRMQIJUOLGKFKS-UHFFFAOYSA-N	FDMA	bis(trifluoromethyl)tetradecafluoroadamantane	InChI=1S/C12F20/c13-3-6(17,18)1(11(27,28)29)5(15,16)2(8(3,21)22,12(30,31)32)9(23,24)4(14,7(1,19)20)10(3,25)26	C12F20	fluoro-1,3-dimethyloadamantane	F-1,3-dimethyladamantane				cas	36481-20-6;	;beilstein	2196156;	;formula	C12F20
chebi:41469				N-carbamoyl-D-valine		JDXMIYHOSFNZKO-SCSAIBSYSA-N	N-carbamoyl-D-valine	InChI=1S/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1	160.17116	3-METHYL-2-UREIDO-BUTYRIC ACID	C6H12N2O3	CC(C)[C@@H](NC(N)=O)C(O)=O	(2R)-2-(carbamoylamino)-3-methylbutanoic acid	(2R)-2-[(aminocarbonyl)amino]-3-methylbutanoic acid		chebi:49053		beilstein	6844133;	;pdbechem	CDV;	;formula	C6H12N2O3
chebi:53397				poly(4-methylstyrene)		poly[1-(4-methylphenyl)ethylene]	poly(1-methyl-4-ethenylbenzene)	(C9H10)n	poly(p-methylstyrene)	poly(p-methyl styrene)	poly(4-methyl styrene)				beilstein	9383577	8402263;	;formula	(C9H10)n
chebi:129477				[(3aS,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone		InChI=1S/C26H25FN2O3/c1-32-20-4-2-3-17(13-20)18-7-10-23-22(14-18)25-21(24(15-30)28-23)11-12-29(25)26(31)16-5-8-19(27)9-6-16/h2-10,13-14,21,24-25,28,30H,11-12,15H2,1H3/t21-,24-,25-/m0/s1	SNXJRGXCCHJEEZ-TUSQITKMSA-N	C26H25FN2O3	432.488	COC1=CC=CC(=C1)C2=CC3=C(C=C2)N[C@H]([C@H]4[C@@H]3N(CC4)C(=O)C5=CC=C(C=C5)F)CO				lincs	LSM-41028;	;formula	C26H25FN2O3
chebi:132256				N-arachidonoyl-2-oxoserotonin		N1C(C(CCNC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)C2=C1C=CC(O)=C2)=O	arachidonoyl-2-oxoserotonin	N-[(5Z,8Z,11Z,14Z)-icosatetraenoyl]-2-oxoserotonin	N-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-2-oxoserotonin	(5Z,8Z,11Z,14Z)-N-[2-(5-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)ethyl]icosa-5,8,11,14-tetraenamide	arachidonoyl 2-oxoserotonin	NTJHTZJPDOWXMN-DOFZRALJSA-N	InChI=1S/C30H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(34)31-23-22-26-27-24-25(33)20-21-28(27)32-30(26)35/h6-7,9-10,12-13,15-16,20-21,24,26,33H,2-5,8,11,14,17-19,22-23H2,1H3,(H,31,34)(H,32,35)/b7-6-,10-9-,13-12-,16-15-	C30H42N2O3	478.667	2-oxo-N-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-serotonin		chebi:29348	chebi:38459		pmid	24563460;	;formula	C30H42N2O3
chebi:89891				3-Hexanone		O=C(CCC)CC	hexan-3-one	InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3	100.159	Hexan-3-one	3-Oxohexane	C6H12O	PFCHFHIRKBAQGU-UHFFFAOYSA-N	Ethyl propyl ketone		chebi:17087		cas	589-38-8;	;hmdb	HMDB00753;	;pmid	24023812	21970810	5556886;	;formula	C6H12O
chebi:128772				1-[(2S,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO	HGWAOVZJNBZMAA-OHUGHZGNSA-N	546.681	C27H38N4O6S	InChI=1S/C27H38N4O6S/c1-18(2)28-27(34)29-22-11-12-24-21(13-22)14-26(33)31(20(4)17-32)15-19(3)25(37-24)16-30(5)38(35,36)23-9-7-6-8-10-23/h6-13,18-20,25,32H,14-17H2,1-5H3,(H2,28,29,34)/t19-,20+,25-/m1/s1		chebi:35358		lincs	LSM-40324;	;formula	C27H38N4O6S
chebi:52164				nile blue perchlorate		5-amino-9-(diethylamino)benzo[a]phenoxazin-7-ium perchlorate	C20H20ClN3O5	InChI=1S/C20H20N3O.ClHO4/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;2-1(3,4)5/h5-12H,3-4,21H2,1-2H3;(H,2,3,4,5)/q+1;/p-1	417.84300	Nilblau perchlorate	PXAWBBITGJLNFP-UHFFFAOYSA-M	[O-]Cl(=O)(=O)=O.CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1				cas	53340-16-2;	;formula	C20H20ClN3O5
chebi:96139				N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide		464.558	InChI=1S/C26H32N4O4/c1-17(2)8-9-20-11-22-24(28-12-20)34-23(18(3)14-30(26(22)33)19(4)16-31)15-29(5)25(32)21-7-6-10-27-13-21/h6-7,10-13,17-19,23,31H,14-16H2,1-5H3/t18-,19-,23-/m1/s1	C26H32N4O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)C)O[C@@H]1CN(C)C(=O)C3=CN=CC=C3)[C@H](C)CO	YBQMRNJYNXSOKR-DNVFCKCGSA-N		chebi:25529		lincs	LSM-7518;	;formula	C26H32N4O4
chebi:106012				2-[3-(2-oxo-1-pyrrolidinyl)propyliminomethyl]indene-1,3-dione		C17H18N2O3	InChI=1S/C17H18N2O3/c20-15-7-3-9-19(15)10-4-8-18-11-14-16(21)12-5-1-2-6-13(12)17(14)22/h1-2,5-6,11,14H,3-4,7-10H2	C1CC(=O)N(C1)CCCN=CC2C(=O)C3=CC=CC=C3C2=O	CREITYCEEQRVFS-UHFFFAOYSA-N	298.337		chebi:3992	chebi:24789		lincs	LSM-17373;	;formula	C17H18N2O3
chebi:83754				N-acylhexadecasphingosine-1-phosphoethanolamine		C19H38N2O6PR	N-acyl C16-sphingosine-1-phosphoethanolamine	CCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(=O)OCCN)NC([*])=O	421.48860		chebi:73204		formula	C19H38N2O6PR
chebi:123403				5-(diethylsulfamoyl)-2-hydroxybenzoic acid [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] ester		InChI=1S/C20H21F3N2O7S/c1-3-25(4-2)33(29,30)15-9-10-17(26)16(11-15)19(28)31-12-18(27)24-13-5-7-14(8-6-13)32-20(21,22)23/h5-11,26H,3-4,12H2,1-2H3,(H,24,27)	DTZCKVUONCWFFC-UHFFFAOYSA-N	C20H21F3N2O7S	490.452	CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)O)C(=O)OCC(=O)NC2=CC=C(C=C2)OC(F)(F)F		chebi:36054		lincs	LSM-34845;	;formula	C20H21F3N2O7S
chebi:72788				7,8-dihydromethanopterin(3-)		H2MPT(3-)	C30H40N6O16P	C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1=Nc2c(N[C@H]1C)nc(N)[nH]c2=O	WTMBWYHMZCVPRJ-WJBIZLLUSA-K	InChI=1S/C30H43N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/p-3/t12-,13+,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1	DHMPT(3-)	1-[4-({(1R)-1-[(7S)-2-amino-7-methyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl]ethyl}amino)phenyl]-1-deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxylatopropoxy]phosphinato}-alpha-D-ribofuranosyl)-D-ribitol	771.64300	dihydromethanopterin(3-)	7,8-dihydromethanopterin		chebi:38717		metacyc	CPD-10789;	;formula	C30H40N6O16P;	;pmid	12511525	15028691
chebi:97798				LSM-9177		OMNPDJXLWRDGEE-SWYRRKHMSA-N	C30H35N3O5S2	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CS4)C5=CC=CC=C5N2C)[C@@H](C)CO	581.749	InChI=1S/C30H35N3O5S2/c1-20-16-33(21(2)18-34)30(35)29-28(24-12-7-8-13-25(24)32(29)4)23-11-6-5-10-22(23)19-38-26(20)17-31(3)40(36,37)27-14-9-15-39-27/h5-15,20-21,26,34H,16-19H2,1-4H3/t20-,21+,26+/m1/s1		chebi:46867		lincs	LSM-9177;	;formula	C30H35N3O5S2
chebi:92664				4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline		InChI=1S/C12H15NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5H,3-4,6-7H2,1-2H3	C12H15NO3	CN1CCC2=CC3=C(C(=C2C1)OC)OCO3	XXANNZJIZQTCBP-UHFFFAOYSA-N	221.253				lincs	LSM-2830;	;formula	C12H15NO3
chebi:111366				2-(1-naphthalenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide		C1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)NC(=O)CC4=CC=CC5=CC=CC=C54	InChI=1S/C25H18N2O2/c28-24(15-19-11-6-10-17-7-4-5-12-21(17)19)26-20-13-14-23-22(16-20)27-25(29-23)18-8-2-1-3-9-18/h1-14,16H,15H2,(H,26,28)	C25H18N2O2	378.424	ZJQKJHDPNSOBAC-UHFFFAOYSA-N				lincs	LSM-22822;	;formula	C25H18N2O2
chebi:128043				N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	BPHDJJLUUFUQJF-FYQCMVGJSA-N	542.711	C30H46N4O5	InChI=1S/C30H46N4O5/c1-20-17-34(21(2)19-35)29(37)25-16-24(31-28(36)22-10-6-4-7-11-22)14-15-26(25)39-27(20)18-33(3)30(38)32-23-12-8-5-9-13-23/h14-16,20-23,27,35H,4-13,17-19H2,1-3H3,(H,31,36)(H,32,38)/t20-,21+,27+/m0/s1				lincs	LSM-39599;	;formula	C30H46N4O5
chebi:39350				2-(4-ethoxyphenyl)-2-methylpropan-1-ol		2-(4-ethoxyphenyl)-2-methylpropan-1-ol	CCOc1ccc(cc1)C(C)(C)CO	InChI=1S/C12H18O2/c1-4-14-11-7-5-10(6-8-11)12(2,3)9-13/h5-8,13H,4,9H2,1-3H3	194.27012	OZEZBKUHAGFQME-UHFFFAOYSA-N	C12H18O2	4-ethoxy-beta,beta-dimethylbenzeneethanol		chebi:26279	chebi:35618		cas	83493-63-4;	;beilstein	5508387;	;formula	C12H18O2
chebi:16321		chebi:11967	chebi:1792	chebi:20324		4-carboxy-2-hydroxyhexa-2,4-dienedioic acid		C7H6O7	InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2-,4-1-	QWLUKZXOQAQUFQ-QEFWFIIXSA-N	OC(=O)\\C=C(\\C=C(/O)C(O)=O)C(O)=O	202.11834	4-carboxy-2-hydroxyhexa-2,4-dienedioic acid	4-Carboxy-2-hydroxyhexa-2,4-dienedioate	4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic acid		chebi:24669	chebi:27093	chebi:33823		kegg	C04451;	;formula	C7H6O7
chebi:130736				1-[(3aR,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(3-pyridinyl)ethanone		GPKOVPMMPCOHRN-NZJKTDFXSA-N	InChI=1S/C26H26FN3O2/c1-29-23-8-7-19(18-5-2-6-20(27)13-18)14-22(23)26-21(24(29)16-31)9-11-30(26)25(32)12-17-4-3-10-28-15-17/h2-8,10,13-15,21,24,26,31H,9,11-12,16H2,1H3/t21-,24+,26-/m0/s1	431.503	C26H26FN3O2	CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC(=CC=C4)F)C(=O)CC5=CN=CC=C5)CO				lincs	LSM-42285;	;formula	C26H26FN3O2
chebi:3491				cefonicid		cefonicidum	C18H18N6O8S3	cefonicido	InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1	Cefonicid	[H][C@]12SCC(CSc3nnnn3CS(O)(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C(O)=O	DYAIAHUQIPBDIP-AXAPSJFSSA-N	542.56600	6beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)ceph-3-em-4-carboxylic acid	cefonicid	(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		chebi:23066		wikipedia	Cefonicid;	;beilstein	8175049;	;kegg	D07644	C06882;	;formula	C18H18N6O8S3;	;drugbank	DB01328;	;cas	61270-58-4;	;patent	US4048311	US4159373	US4093723	DE2611270;	;reaxys	8175049;	;pmid	21425867	12041774
chebi:36181				succinate ester		succinate esters		chebi:33308		
chebi:69364				methyl 4,23,29-trihydroxy-3,4-seco-olean-12-en-3-oate-28-oic acid		InChI=1S/C31H50O7/c1-26(18-32)13-15-31(25(35)36)16-14-28(3)20(21(31)17-26)7-8-22-27(2,11-10-24(34)38-6)23(30(5,37)19-33)9-12-29(22,28)4/h7,21-23,32-33,37H,8-19H2,1-6H3,(H,35,36)/t21-,22+,23+,26+,27+,28+,29+,30?,31-/m0/s1	534.72450	C31H50O7	SUUYXWGSSHWCRR-RIFYGRPCSA-N	COC(=O)CC[C@@]1(C)[C@@H](CC[C@]2(C)[C@@H]1CC=C1[C@@H]3C[C@](C)(CO)CC[C@@]3(CC[C@@]21C)C(O)=O)C(C)(O)CO	(1R,2R,4aR,4bS,6aR,9R,10aS,12aR)-2-(1,2-dihydroxypropan-2-yl)-9-(hydroxymethyl)-1-(3-methoxy-3-oxopropyl)-1,4a,4b,9-tetramethyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,12,12a-tetradecahydrochrysene-6a(2H)-carboxylic acid		chebi:35868	chebi:25248		pmid	21870831;	;formula	C31H50O7;	;reaxys	21902578
chebi:105389				N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-2-furancarboxamide		IJWNWERQAQNHCU-UHFFFAOYSA-N	COC1=C(C=C(C=C1)Br)C=NNC(=O)C2=CC=C(O2)COC3=CC4=C(CCC4)C=C3	InChI=1S/C23H21BrN2O4/c1-28-21-9-6-18(24)11-17(21)13-25-26-23(27)22-10-8-20(30-22)14-29-19-7-5-15-3-2-4-16(15)12-19/h5-13H,2-4,14H2,1H3,(H,26,27)	469.328	C23H21BrN2O4				lincs	LSM-16752;	;formula	C23H21BrN2O4
chebi:111269				2-[4-chloro-5-(cyclohexylsulfamoyl)-2-methylphenoxy]-N-(1,3,4-thiadiazol-2-yl)acetamide		444.959	C17H21ClN4O4S2	InChI=1S/C17H21ClN4O4S2/c1-11-7-13(18)15(28(24,25)22-12-5-3-2-4-6-12)8-14(11)26-9-16(23)20-17-21-19-10-27-17/h7-8,10,12,22H,2-6,9H2,1H3,(H,20,21,23)	BPFRGYGBVQPCEH-UHFFFAOYSA-N	CC1=CC(=C(C=C1OCC(=O)NC2=NN=CS2)S(=O)(=O)NC3CCCCC3)Cl		chebi:35358		lincs	LSM-22725;	;formula	C17H21ClN4O4S2
chebi:119662				N-[[(2S,3S)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C25H35N5O5S	517.643	InChI=1S/C25H35N5O5S/c1-17-12-30(18(2)15-31)25(32)21-10-20(19-8-6-5-7-9-19)11-26-24(21)35-22(17)13-29(4)36(33,34)23-14-28(3)16-27-23/h8,10-11,14,16-18,22,31H,5-7,9,12-13,15H2,1-4H3/t17-,18-,22+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@@H](C)CO	LKPBUWUQVMPFSV-NPPFBWRTSA-N		chebi:35618		lincs	LSM-31108;	;formula	C25H35N5O5S
chebi:108983				2-bromo-N-[[(2-methylcyclohexyl)amino]-sulfanylidenemethyl]benzamide		NKLNOFMQXXTAHD-UHFFFAOYSA-N	C15H19BrN2OS	InChI=1S/C15H19BrN2OS/c1-10-6-2-5-9-13(10)17-15(20)18-14(19)11-7-3-4-8-12(11)16/h3-4,7-8,10,13H,2,5-6,9H2,1H3,(H2,17,18,19,20)	355.294	CC1CCCCC1NC(=S)NC(=O)C2=CC=CC=C2Br				lincs	LSM-20381;	;formula	C15H19BrN2OS
chebi:81986				Dikegulac		274.26710	FWCBATIDXGJRMF-FLNNQWSLSA-N	Diprogulic acid	CC1(C)O[C@H]2[C@@H]3OC(C)(C)OC[C@@H]3O[C@]2(O1)C(O)=O	C12H18O7	InChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14)/t6-,7+,8-,12+/m0/s1				cas	18467-77-1;	;kegg	C18825;	;formula	C12H18O7
chebi:117919				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[3-(4-morpholinyl)propylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		395.494	C20H33N3O5	C1CC(C1)C(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCCCN3CCOCC3	AGYKQGZRDSIEQP-OKZBNKHCSA-N	InChI=1S/C20H33N3O5/c24-14-18-17(22-20(26)15-3-1-4-15)6-5-16(28-18)13-19(25)21-7-2-8-23-9-11-27-12-10-23/h5-6,15-18,24H,1-4,7-14H2,(H,21,25)(H,22,26)/t16-,17-,18+/m0/s1				lincs	LSM-29368;	;formula	C20H33N3O5
chebi:99364				2-[(3R,6aR,8S,10aR)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide		C24H35FN2O6S	InChI=1S/C24H35FN2O6S/c25-18-6-9-21(10-7-18)34(30,31)27-14-19(28)15-32-16-23-22(27)11-8-20(33-23)12-24(29)26-13-17-4-2-1-3-5-17/h6-7,9-10,17,19-20,22-23,28H,1-5,8,11-16H2,(H,26,29)/t19-,20+,22-,23+/m1/s1	498.610	C1CCC(CC1)CNC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3S(=O)(=O)C4=CC=C(C=C4)F)O	CDWYTZLAFHIRLQ-SKWRMQMOSA-N		chebi:35358		lincs	LSM-10743;	;formula	C24H35FN2O6S
chebi:97616				N-[2-[(2S,5S,6S)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide		421.506	InChI=1S/C22H32FN3O4/c23-17-8-4-5-9-18(17)25-22(29)26-19-11-10-16(30-20(19)14-27)12-13-24-21(28)15-6-2-1-3-7-15/h4-5,8-9,15-16,19-20,27H,1-3,6-7,10-14H2,(H,24,28)(H2,25,26,29)/t16-,19-,20+/m0/s1	C1CCC(CC1)C(=O)NCC[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3F	C22H32FN3O4	ABKGFAHRWOKBSI-FFZOFVMBSA-N				lincs	LSM-8995;	;formula	C22H32FN3O4
chebi:87542				3-methylbutyl hexanoate		isoamyl caproate	3-methylbutyl hexanoate	InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3	isopentyl hexanoate	XVSZRAWFCDHCBP-UHFFFAOYSA-N	3-methylbutyl caproate	CCCCCC(=O)OCCC(C)C	isoamyl hexanoate	186.29120	isopentyl caproate	C11H22O2		chebi:87656		hmdb	HMDB33618;	;formula	C11H22O2;	;cas	2198-61-0;	;patent	CN101513250;	;reaxys	1760611;	;pmid	24333641
chebi:117040				5-bromo-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-pyridinecarboxamide		C19H11BrClN3O2	C1=CC=C(C(=C1)C2=NC3=C(O2)C=CC(=C3)NC(=O)C4=CC(=CN=C4)Br)Cl	KPIQFMUOSWEVOO-UHFFFAOYSA-N	428.667	InChI=1S/C19H11BrClN3O2/c20-12-7-11(9-22-10-12)18(25)23-13-5-6-17-16(8-13)24-19(26-17)14-3-1-2-4-15(14)21/h1-10H,(H,23,25)				lincs	LSM-28488;	;formula	C19H11BrClN3O2
chebi:99608				(2S,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile		InChI=1S/C22H21N3O2/c23-13-19-21(17-10-8-16(9-11-17)15-5-1-2-6-15)20(14-26)25(19)22(27)18-7-3-4-12-24-18/h3-5,7-12,19-21,26H,1-2,6,14H2/t19-,20-,21+/m1/s1	359.422	C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)C4=CC=CC=N4)CO	C22H21N3O2	MYJKJHLNWUIKMG-NJYVYQBISA-N				lincs	LSM-10987;	;formula	C22H21N3O2
chebi:65717				cytonic acid A		SQZYUOYBTIOEEA-UHFFFAOYSA-N	InChI=1S/C32H36O10/c1-4-7-8-11-20-12-21(33)15-24(34)29(20)32(40)42-23-14-19(10-6-3)28(26(36)17-23)31(39)41-22-13-18(9-5-2)27(30(37)38)25(35)16-22/h12-17,33-36H,4-11H2,1-3H3,(H,37,38)	C32H36O10	CCCCCc1cc(O)cc(O)c1C(=O)Oc1cc(O)c(C(=O)Oc2cc(O)c(C(O)=O)c(CCC)c2)c(CCC)c1	580.62220	4-({4-[(2,4-dihydroxy-6-pentylbenzoyl)oxy]-2-hydroxy-6-propylbenzoyl}oxy)-2-hydroxy-6-propylbenzoic acid		chebi:36054	chebi:25389		pmid	10843568;	;formula	C32H36O10;	;reaxys	8667623
chebi:82965				gamma-Glu-Met		C10H18N2O5S	L-gamma-glutamyl-L-methionine	RQNSKRXMANOPQY-BQBZGAKWSA-N	C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)O)N)CCSC)O	278.327	InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1		chebi:46761		hmdb	HMDB29155;	;pmid	33656	11754243;	;formula	C10H18N2O5S
chebi:45275				N-\{3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl\}-4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzamide		534.57561	C29H29F3N6O	[H]N(C(=O)c1c([H])c([H])c(c(N([H])c2nc([H])c([H])c([H])c2-c2nc([H])nc([H])c2[H])c1[H])C([H])([H])[H])c1c([H])c(c([H])c(c1[H])C(F)(F)F)C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]	N-{3-[3-(DIMETHYLAMINO)PROPYL]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]BENZAMIDE	N-{3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl}-4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzamide	OHHGYJBFPVJURR-UHFFFAOYSA-N	InChI=1S/C29H29F3N6O/c1-19-8-9-21(16-26(19)37-27-24(7-4-11-34-27)25-10-12-33-18-35-25)28(39)36-23-15-20(6-5-13-38(2)3)14-22(17-23)29(30,31)32/h4,7-12,14-18H,5-6,13H2,1-3H3,(H,34,37)(H,36,39)		chebi:22702		pdbechem	RAJ;	;formula	C29H29F3N6O
chebi:38583				1,2-difluorobenzene		1,2-difluorobenzene	InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H	GOYDNIKZWGIXJT-UHFFFAOYSA-N	Fc1ccccc1F	C6H4F2	1,2-Difluorbenzol	o-difluorobenzene	114.09277	ortho-difluorobenzene		chebi:38582		wikipedia	1\,2-Difluorobenzene;	;cas	367-11-3;	;formula	C6H4F2;	;gmelin	260714;	;beilstein	1905113;	;pmid	22017741	17377088;	;reaxys	1905113
chebi:72343				alpha-D-kanosamine		N[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O	3-amino-3-deoxy-alpha-D-glucose	3-amino-3-deoxy-alpha-D-glucopyranose	InChI=1S/C6H13NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6+/m1/s1	BQCCAEOLPYCBAE-RXRWUWDJSA-N	C6H13NO5	179.17110		chebi:72725		pdbechem	TOA;	;metacyc	CPD-10224;	;formula	C6H13NO5;	;reaxys	5497703
chebi:35933				cinchonan		C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2Cc1ccnc2ccccc12	C19H22N2	UFJOYVQIDSNLHC-YQQAZPJKSA-N	InChI=1S/C19H22N2/c1-2-14-13-21-10-8-15(14)11-17(21)12-16-7-9-20-19-6-4-3-5-18(16)19/h2-7,9,14-15,17H,1,8,10-13H2/t14-,15-,17+/m0/s1	278.39146	cinchonan		chebi:59137		beilstein	88420;	;formula	C19H22N2
chebi:126039				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide		InChI=1S/C32H43N5O5/c1-20(2)33-32(41)36(6)18-29-21(3)16-37(22(4)19-38)31(40)15-23-13-25(11-12-28(23)42-29)34-30(39)14-24-17-35(5)27-10-8-7-9-26(24)27/h7-13,17,20-22,29,38H,14-16,18-19H2,1-6H3,(H,33,41)(H,34,39)/t21-,22+,29+/m1/s1	C32H43N5O5	PXCLLIDWELYOMM-BXOOBUKZSA-N	577.716	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO				lincs	LSM-37606;	;formula	C32H43N5O5
chebi:65114				2-oxo-3-(5-oxofuran-2-ylidene)propanoic acid		(3Z)-2-oxo-3-(5-oxofuran-2(5H)-ylidene)propanoic acid	OC(=O)C(=O)\\C=C1OC(=O)C=C/1	DDHFXYAKWRQJJH-ARJAWSKDSA-N	InChI=1S/C7H4O5/c8-5(7(10)11)3-4-1-2-6(9)12-4/h1-3H,(H,10,11)/b4-3-	168.10370	C7H4O5		chebi:50523	chebi:35910		formula	C7H4O5
chebi:84422				3-demethylubiquinol		0.0	(C5H8)nC8H10O4	3-demethylubiquinol				formula	(C5H8)nC8H10O4
chebi:52933				tetramethylrhodamine thiocyanate cation		tetramethylrhodamine thiocyanate(1+)	InChI=1S/C25H21N3O3S/c1-27(2)15-5-8-19-22(11-15)31-23-12-16(28(3)4)6-9-20(23)24(19)18-10-7-17(32-14-26)13-21(18)25(29)30/h5-13H,1-4H3/p+1	444.52500	C25H22N3O3S	9-(2-carboxy-4-thiocyanatophenyl)-3,6-bis(dimethylamino)xanthenium	CN(C)c1ccc2c(-c3ccc(SC#N)cc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C	QGFYOPKJXZSLRU-UHFFFAOYSA-O				formula	C25H22N3O3S
chebi:546807		chebi:22782	chebi:27716	chebi:62468	chebi:22773	chebi:10382		beta-D-Galp-(1->3)-D-GalpNAc		InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13?,14+/m1/s1	C14H25NO11	Thomsen-Friedenreich epitope	Galbeta1->3GalNAc	2-(acetylamino)-2-deoxy-3-O-beta-D-galactopyranosyl-D-galactopyranose	beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose	beta-D-galactosyl-3-N-acetyl-D-galactosamine	Galbeta1-3GalNAc	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	HMQPEDMEOBLSQB-UITYFYQISA-N	beta-D-Galactopyranosyl-(1->3)-N-acetyl-D-galactosamine	2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-galactopyranose	383.34840	TF epitope	beta-D-Galp-(1->3)-D-GalpNAc	beta-D-Gal-(1->3)-D-GalNAc	(Gal)1 (GalNAc)1				cas	20972-29-6;	;kegg	G10607	C07278;	;formula	383.34840	C14H25NO11;	;beilstein	4788642;	;pmid	11294842	15963963	1291050	3360006	19506091	9405387	2055602	2470785	2584393	2461959	59831	7757427	1933953	11425800	19913595	16776550	12472179	11459848	19221437	19443021	2457603;	;reaxys	4788642
chebi:128658				[(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(2-fluorophenyl)methanone		InChI=1S/C19H18BrFN2O2/c20-11-5-6-16-14(9-11)18-13(17(10-24)22-16)7-8-23(18)19(25)12-3-1-2-4-15(12)21/h1-6,9,13,17-18,22,24H,7-8,10H2/t13-,17+,18-/m0/s1	405.261	C19H18BrFN2O2	FVYMDQNVOKPIEP-VHSSKADRSA-N	C1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)Br)CO)C(=O)C4=CC=CC=C4F				lincs	LSM-40212;	;formula	C19H18BrFN2O2
chebi:93243				N4-(3-chloro-4-fluorophenyl)-N6-(1-methyl-4-piperidinyl)pyrimido[5,4-d]pyrimidine-4,6-diamine		InChI=1S/C18H19ClFN7/c1-27-6-4-11(5-7-27)25-18-21-9-15-16(26-18)17(23-10-22-15)24-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H,21,25,26)(H,22,23,24)	387.842	FTFRZXFNZVCRSK-UHFFFAOYSA-N	C18H19ClFN7	CN1CCC(CC1)NC2=NC=C3C(=N2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl				lincs	LSM-3584;	;formula	C18H19ClFN7
chebi:77041				3-oxotetradecanedioyl-CoA(5-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCC([O-])=O	InChI=1S/C35H58N7O20P3S/c1-35(2,30(49)33(50)38-14-13-24(44)37-15-16-66-26(47)17-22(43)11-9-7-5-3-4-6-8-10-12-25(45)46)19-59-65(56,57)62-64(54,55)58-18-23-29(61-63(51,52)53)28(48)34(60-23)42-21-41-27-31(36)39-20-40-32(27)42/h20-21,23,28-30,34,48-49H,3-19H2,1-2H3,(H,37,44)(H,38,50)(H,45,46)(H,54,55)(H,56,57)(H2,36,39,40)(H2,51,52,53)/p-5/t23-,28-,29-,30+,34-/m1/s1	BBFDWYFIECYVAX-XIOMLZLPSA-I	3-oxotetradecanedioyl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[13-carboxylato-3-oxotridecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	3-ketotetradecanedioyl-coenzyme A(5-)	C35H53N7O20P3S	1016.81900	3-oxo-C14:0-DCA-CoA(5-)	3-oxotetradecanedioyl-coenzyme A(5-)	3-ketotetradecanedioyl-CoA(5-)				formula	C35H53N7O20P3S
chebi:8661				Pyrethrosin		InChI=1S/C17H22O5/c1-9-5-6-14-17(4,22-14)8-13-15(10(2)16(19)21-13)12(7-9)20-11(3)18/h7,12-15H,2,5-6,8H2,1,3-4H3/b9-7+/t12-,13+,14-,15+,17-/m1/s1	JJMLQAVFDJXJAL-AWZCNKNJSA-N	C17H22O5	Pyrethrosin	306.354	CC(=O)O[C@@H]1\\C=C(C)\\CC[C@H]2O[C@]2(C)C[C@@H]2OC(=O)C(=C)[C@@H]12		chebi:37581		cas	28272-18-6;	;kegg	C09536;	;knapsack	C00003357;	;formula	C17H22O5
chebi:83338				(S)-orciprenaline(1+)		LMOINURANNBYCM-LLVKDONJSA-O	CC(C)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1	N-[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]propan-2-aminium	InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3/p+1/t11-/m1/s1	212.26500	C11H18NO3				formula	C11H18NO3
chebi:73852				(7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA(4-)		InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1	1091.99100	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(7Z,10Z,13Z,16Z)-3-oxodocosa-7,10,13,16,19-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	VMAJWSSWCPBIJY-KPOVBLHLSA-J	C43H64N7O18P3S	(7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-coenzyme A	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-oxodocosatetraenoyl-CoA	(7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA		chebi:57347		formula	C43H64N7O18P3S
chebi:43621				6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)CYCLOPROPYL]PYRIDINE-3-CARBOXYLIC ACID		6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)CYCLOPROPYL]PYRIDINE-3-CARBOXYLIC ACID	C24H29NO2	SLXTWXQUEZSSTJ-UHFFFAOYSA-N	InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)	6-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid	363.49260	[H]OC(=O)c1c([H])nc(c([H])c1[H])C1(c2c([H])c3c(c([H])c2C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]				cas	153559-76-3;	;pdbechem	LG2;	;kegg	C15640;	;formula	C24H29NO2
chebi:74250				(7Z)-14-hydroxy-10,13-dioxoheptadec-7-enoic acid		C17H28O5	InChI=1S/C17H28O5/c1-2-9-15(19)16(20)13-12-14(18)10-7-5-3-4-6-8-11-17(21)22/h5,7,15,19H,2-4,6,8-13H2,1H3,(H,21,22)/b7-5-	(7Z)-14-hydroxy-10,13-dioxoheptadec-7-enoic acid	(7Z)-14-hydroxy-10,13-dioxo-7-heptadecenoic acid	CCCC(O)C(=O)CCC(=O)C\\C=C/CCCCCC(O)=O	cis-14-hydroxy-10,13-dioxo-7-heptadecenoic acid	312.40120	QGFDIKLPPWSQIY-ALCCZGGFSA-N	cis-14-hydroxy-10,13-dioxoheptadec-7-enoic acid		chebi:46640	chebi:24654	chebi:59644	chebi:131869		formula	C17H28O5
chebi:89093				PG(16:1(9Z)/18:1(9Z))		PG(16:1/18:1)	1-Palmitoleoyl-2-oleoyl-sn-glycero-3-phosphoglycerol	GPG(16:1w7/18:1w9)	Phosphatidylglycerol(16:1n7/18:1n9)	PG(34:2)	746.993	Phosphatidylglycerol(34:2)	C40H75O10P	InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,37-38,41-42H,3-13,15,19-36H2,1-2H3,(H,45,46)/b16-14-,18-17-/t37-,38+/m0/s1	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid	1-(9Z-Hexadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-glycerol)	GPG(16:1n7/18:1n9)	PG(16:1n7/18:1n9)	Phosphatidylglycerol(16:1/18:1)	PG(16:1w7/18:1w9)	GPG(34:2)	Phosphatidylglycerol(16:1w7/18:1w9)	VCYYBLIRAQBPTM-GDNUZSQHSA-N	GPG(16:1/18:1)		chebi:17517		hmdb	HMDB10589;	;pmid	20671299;	;formula	C40H75O10P
chebi:129094				[(1R)-1'-(cyclopropylmethyl)-2-[(2-fluorophenyl)methyl]-7-methoxy-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)CC5CC5)CC6=CC=CC=C6F)CO	JMZBJDDNBVRKTA-QHCPKHFHSA-N	InChI=1S/C26H30FN3O2/c1-32-19-8-9-20-22(10-19)28-25-23(13-31)30(12-18-4-2-3-5-21(18)27)16-26(24(20)25)14-29(15-26)11-17-6-7-17/h2-5,8-10,17,23,28,31H,6-7,11-16H2,1H3/t23-/m0/s1	C26H30FN3O2	435.535				lincs	LSM-40645;	;formula	C26H30FN3O2
chebi:79895				2,2,2-Trifluoro-N-(6-oxo-6H-dibenzo[b,d]pyran-2-yl)acetamide		C15H8F3NO3	FC(F)(F)C(=O)Nc1ccc2oc(=O)c3ccccc3c2c1	6-(2,2,2-Trifluoroacetamide)-3,4-benzocoumarin	XUKKGDUMWVJYEZ-UHFFFAOYSA-N	InChI=1S/C15H8F3NO3/c16-15(17,18)14(21)19-8-5-6-12-11(7-8)9-3-1-2-4-10(9)13(20)22-12/h1-7H,(H,19,21)	307.22410				kegg	C15394;	;formula	C15H8F3NO3
chebi:112686				5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-amine		COC1=C(C=C(C=C1)C2=NC(=NN2)N)OC	C10H12N4O2	InChI=1S/C10H12N4O2/c1-15-7-4-3-6(5-8(7)16-2)9-12-10(11)14-13-9/h3-5H,1-2H3,(H3,11,12,13,14)	AHCGZNXGBCOYSI-UHFFFAOYSA-N	220.228				lincs	LSM-24096;	;formula	C10H12N4O2
chebi:65945				ganoderone A		InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,20-21,24,31H,8,10-18H2,1-7H3/b19-9+/t20-,21-,24+,28-,29-,30+/m1/s1	SDAWCNCFVWQZDP-GOUGDUPLSA-N	[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3=O)[C@H](C)CC\\C=C(/C)CO	C30H46O3	5alpha-lanosta-8,24-diene-26-hydroxy-3,7-dione	(24E)-26-hydroxylanosta-8,24-diene-3,7-dione	454.68440		chebi:46640	chebi:15734		pmid	16378363;	;formula	C30H46O3;	;reaxys	15775259
chebi:102157				N-[(1R,3S,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		InChI=1S/C29H29N3O5/c33-17-26-28-24(13-22(36-26)14-27(34)32-11-9-18-4-1-2-5-20(18)16-32)23-12-21(7-8-25(23)37-28)31-29(35)19-6-3-10-30-15-19/h1-8,10,12,15,22,24,26,28,33H,9,11,13-14,16-17H2,(H,31,35)/t22-,24-,26+,28+/m0/s1	C29H29N3O5	499.559	C1CN(CC2=CC=CC=C21)C(=O)C[C@@H]3C[C@@H]4[C@H]([C@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)C6=CN=CC=C6	AAXDVORIQTTZBB-SFNAGVRGSA-N				lincs	LSM-13516;	;formula	C29H29N3O5
chebi:73561				Leu-Asp-Gln		C15H26N4O7	PJYSOYLLTJKZHC-GUBZILKMSA-N	InChI=1S/C15H26N4O7/c1-7(2)5-8(16)13(23)19-10(6-12(21)22)14(24)18-9(15(25)26)3-4-11(17)20/h7-10H,3-6,16H2,1-2H3,(H2,17,20)(H,18,24)(H,19,23)(H,21,22)(H,25,26)/t8-,9-,10-/m0/s1	L-leucyl-L-alpha-aspartyl-L-glutamine	CC(C)C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O	LDQ	L-D-Q	374.38950	L-Leu-L-Asp-L-Gln		chebi:47923		formula	C15H26N4O7
chebi:50769				N,N-dihydroxytetrahomomethionine		InChI=1S/C9H19NO4S/c1-15-7-5-3-2-4-6-8(9(11)12)10(13)14/h8,13-14H,2-7H2,1H3,(H,11,12)	237.31750	CSCCCCCCC(N(O)O)C(O)=O	BMIHHOYYQXWVEG-UHFFFAOYSA-N	2-(dihydroxyamino)-8-(methylsulfanyl)octanoic acid	C9H19NO4S		chebi:50766		formula	C9H19NO4S
chebi:41149				4-methyl-2-pyrroline-5-carboxylic acid		InChI=1S/C6H9NO2/c1-4-2-3-7-5(4)6(8)9/h2-5,7H,1H3,(H,8,9)/t4-,5-/m1/s1	C[C@@H]1C=CN[C@H]1C(O)=O	(2R,3R)-3-methyl-2,3-dihydro-1H-pyrrole-2-carboxylic acid	C6H9NO2	ZVJPMCWYCLEWPG-RFZPGFLSSA-N	127.14120		chebi:23763	chebi:25384		pdbechem	BGX;	;formula	C6H9NO2
chebi:66458				secoaggregatalactone A		C17H30O4	BEYWPGROMZUINL-QJPKHSJYSA-N	methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tridec-2-enoate	CCCCCCCCCC\\C=C(/[C@H](O)C(C)=O)C(=O)OC	InChI=1S/C17H30O4/c1-4-5-6-7-8-9-10-11-12-13-15(17(20)21-3)16(19)14(2)18/h13,16,19H,4-12H2,1-3H3/b15-13+/t16-/m1/s1	298.41770		chebi:35681	chebi:51702	chebi:17087		reaxys	15798901;	;formula	C17H30O4;	;pmid	17999353
chebi:107871				3-[2-(4-chlorophenyl)-5,7-dimethyl-6-pyrazolo[1,5-a]pyrimidinyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide		CC1=C(C(=NC2=CC(=NN12)C3=CC=C(C=C3)Cl)C)CCC(=O)NC(C)C4=CC5=C(C=C4)OCCO5	490.982	AYRBYASXVNWJMF-UHFFFAOYSA-N	InChI=1S/C27H27ClN4O3/c1-16(20-6-10-24-25(14-20)35-13-12-34-24)30-27(33)11-9-22-17(2)29-26-15-23(31-32(26)18(22)3)19-4-7-21(28)8-5-19/h4-8,10,14-16H,9,11-13H2,1-3H3,(H,30,33)	C27H27ClN4O3				lincs	LSM-19248;	;formula	C27H27ClN4O3
chebi:49496		chebi:49495	chebi:30026		gold(3+)		InChI=1S/Au/q+3	196.96655	GOLD 3+ ION	gold(3+), ion	CBMIPXHVOVTTTL-UHFFFAOYSA-N	Au	gold(III) cation	[Au+3]	gold(3+) ion	Au(3+)	gold(3+)				cas	16065-91-1;	;pdbechem	AU3;	;gmelin	15991;	;formula	196.96655	Au
chebi:109030				2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one		COC1=CC=C(C=C1)C(=O)CN2C(=O)C3=CC=CC=C3S2(=O)=O	ATFDVOJOQZNNMA-UHFFFAOYSA-N	331.345	C16H13NO5S	InChI=1S/C16H13NO5S/c1-22-12-8-6-11(7-9-12)14(18)10-17-16(19)13-4-2-3-5-15(13)23(17,20)21/h2-9H,10H2,1H3		chebi:76224		lincs	LSM-20428;	;formula	C16H13NO5S
chebi:125840				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methylbenzenesulfonamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO	InChI=1S/C30H37N3O5S/c1-21-10-13-26(14-11-21)39(36,37)31-25-12-15-28-27(16-25)30(35)33(23(3)20-34)17-22(2)29(38-28)19-32(4)18-24-8-6-5-7-9-24/h5-16,22-23,29,31,34H,17-20H2,1-4H3/t22-,23-,29-/m1/s1	551.699	C30H37N3O5S	CRQBJZYLFKMVFS-VDWGHMIBSA-N		chebi:35358		lincs	LSM-37407;	;formula	C30H37N3O5S
chebi:97174				N-cyclobutyl-2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]acetamide		391.462	OPNJNCHASNUPJL-KSZLIROESA-N	COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)NC3CCC3	InChI=1S/C20H29N3O5/c1-27-15-7-5-14(6-8-15)22-20(26)23-17-10-9-16(28-18(17)12-24)11-19(25)21-13-3-2-4-13/h5-8,13,16-18,24H,2-4,9-12H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17+,18-/m0/s1	C20H29N3O5				lincs	LSM-8553;	;formula	C20H29N3O5
chebi:108960				6-[2-amino-5-(4-methoxyphenyl)-6-methyl-1H-pyrimidin-4-ylidene]-3-(2-methylprop-2-enoxy)-1-cyclohexa-2,4-dienone		InChI=1S/C22H23N3O3/c1-13(2)12-28-17-9-10-18(19(26)11-17)21-20(14(3)24-22(23)25-21)15-5-7-16(27-4)8-6-15/h5-11H,1,12H2,2-4H3,(H3,23,24,25)	377.437	CC1=C(C(=C2C=CC(=CC2=O)OCC(=C)C)N=C(N1)N)C3=CC=C(C=C3)OC	QWBKXUBVNVTQTF-UHFFFAOYSA-N	C22H23N3O3				lincs	LSM-20358;	;formula	C22H23N3O3
chebi:79342				aralkylglucosinolic acid		aralkylglucosinolic acids		chebi:79316		
chebi:84585				vibrioferrin		InChI=1S/C16H22N2O12/c1-8(18-9(19)2-3-16(18,29)14(26)27)12(23)17-4-5-30-11(22)7-15(28,13(24)25)6-10(20)21/h8,28-29H,2-7H2,1H3,(H,17,23)(H,20,21)(H,24,25)(H,26,27)/t8-,15+,16?/m0/s1	(2R)-2-[2-(2-{[(2S)-2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)propanoyl]amino}ethoxy)-2-oxoethyl]-2-hydroxysuccinic acid	C16H22N2O12	C[C@H](N1C(=O)CCC1(O)C(O)=O)C(=O)NCCOC(=O)C[C@](O)(CC(O)=O)C(O)=O	434.35210	IGQXNKDXMPSELX-BIAKFKOBSA-N		chebi:33308	chebi:74223	chebi:27093	chebi:26878		cas	157568-17-7;	;pmid	23772063	19821595	7961600	17116982	22092766	14617658	10553685	22146715;	;formula	C16H22N2O12;	;reaxys	8368063
chebi:109715				1-benzoyl-5-hydroxy-5-(4-methylphenyl)-4H-pyrazole-3-carboxylic acid ethyl ester		ABQRHGHOVQWKHE-UHFFFAOYSA-N	InChI=1S/C20H20N2O4/c1-3-26-19(24)17-13-20(25,16-11-9-14(2)10-12-16)22(21-17)18(23)15-7-5-4-6-8-15/h4-12,25H,3,13H2,1-2H3	CCOC(=O)C1=NN(C(C1)(C2=CC=C(C=C2)C)O)C(=O)C3=CC=CC=C3	352.385	C20H20N2O4		chebi:22723		lincs	LSM-21143;	;formula	C20H20N2O4
chebi:118508				3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]benzenesulfonamide		InChI=1S/C19H27FN2O5S/c20-14-5-4-6-16(11-14)28(25,26)21-17-8-7-15(27-18(17)13-23)12-19(24)22-9-2-1-3-10-22/h4-6,11,15,17-18,21,23H,1-3,7-10,12-13H2/t15-,17-,18+/m1/s1	C19H27FN2O5S	KSBPLIKBKJINFF-NXHRZFHOSA-N	C1CCN(CC1)C(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	414.493				lincs	LSM-29957;	;formula	C19H27FN2O5S
chebi:60353				acetyl cardiolipin		550.25600	2'-O-acetyl-1',3'-bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol	C15H20O18P2R4	CC(=O)OC(COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O	acetylcardiolipin		chebi:17517		pmid	2390812;	;formula	C15H20O18P2R4
chebi:82816				ent-diltiazem(1+)		COc1ccc(cc1)[C@H]1Sc2ccccc2N(CC[NH+](C)C)C(=O)[C@H]1OC(C)=O	C22H27N2O4S	InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/p+1/t20-,21+/m0/s1	415.52500	2-[(2R,3R)-3-acetoxy-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]-N,N-dimethylethanaminium	HSUGRBWQSSZJOP-LEWJYISDSA-O				formula	C22H27N2O4S
chebi:101528				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		NURZYHIHZDJTSB-LQZFSELZSA-N	C27H28N4O5	InChI=1S/C27H28N4O5/c32-16-24-27-22(13-20(35-24)14-25(33)30-15-19-3-1-2-8-29-19)21-12-18(4-5-23(21)36-27)31-26(34)11-17-6-9-28-10-7-17/h1-10,12,20,22,24,27,32H,11,13-16H2,(H,30,33)(H,31,34)/t20-,22+,24+,27-/m1/s1	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCC5=CC=CC=N5	488.536				lincs	LSM-12891;	;formula	C27H28N4O5
chebi:126007				N-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		539.730	C27H45N3O6S	InChI=1S/C27H45N3O6S/c1-19-15-30(20(2)18-31)27(32)24-14-23(28-37(5,33)34)11-12-25(24)36-21(3)8-6-7-13-35-26(19)17-29(4)16-22-9-10-22/h11-12,14,19-22,26,28,31H,6-10,13,15-18H2,1-5H3/t19-,20+,21+,26+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CC3	DRBRVKGUSIXHOZ-FUSMBFRDSA-N		chebi:24995		lincs	LSM-37574;	;formula	C27H45N3O6S
chebi:126651				2-cyclopropyl-1-[(2R,3R)-2-(hydroxymethyl)-6-[4-oxanyl(oxo)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone		C23H30N2O4	QYZWQRPNUGRGMR-PZJWPPBQSA-N	InChI=1S/C23H30N2O4/c26-13-19-21(17-4-2-1-3-5-17)23(25(19)20(27)12-16-6-7-16)14-24(15-23)22(28)18-8-10-29-11-9-18/h1-5,16,18-19,21,26H,6-15H2/t19-,21+/m0/s1	C1CC1CC(=O)N2[C@H]([C@H](C23CN(C3)C(=O)C4CCOCC4)C5=CC=CC=C5)CO	398.496				lincs	LSM-38214;	;formula	C23H30N2O4
chebi:96851				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@@H](C)CO	500.635	C26H40N6O4	InChI=1S/C26H40N6O4/c1-19-13-32(20(2)17-33)26(34)6-5-9-31-15-22(27-28-31)18-36-25(19)16-29(3)14-21-7-8-23-24(12-21)35-11-10-30(23)4/h7-8,12,15,19-20,25,33H,5-6,9-11,13-14,16-18H2,1-4H3/t19-,20+,25+/m1/s1	VRVGAAPGNIASDT-RNHFSVANSA-N		chebi:24995		lincs	LSM-8230;	;formula	C26H40N6O4
chebi:127500				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-(2-thiazolyl)benzamide		676.826	C39H40N4O5S	UZEHIQNFVBKJCC-DOBRQBTGSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@@H]1CN(C)CC5=CC=C(C=C5)OC6=CC=CC=C6)[C@H](C)CO	InChI=1S/C39H40N4O5S/c1-26-22-43(27(2)25-44)39(46)33-10-7-11-34(41-37(45)29-14-16-30(17-15-29)38-40-20-21-49-38)36(33)48-35(26)24-42(3)23-28-12-18-32(19-13-28)47-31-8-5-4-6-9-31/h4-21,26-27,35,44H,22-25H2,1-3H3,(H,41,45)/t26-,27-,35-/m1/s1		chebi:35618		lincs	LSM-39058;	;formula	C39H40N4O5S
chebi:66290				quillaic acid alpha-L-Arap-(1->4)-alpha-L-Arap-(1->3)-beta-D-Xylp-(1->4)-alpha-L-Rhap-(1->2)-beta-D-fucopyranosyl ester		OFOINNASBFYBOI-NJDMZDQFSA-N	quillaic acid glycosidic ester	InChI=1S/C57H90O25/c1-23-34(63)37(66)45(81-49-41(70)38(67)43(24(2)77-49)79-48-42(71)44(28(60)20-74-48)80-47-40(69)36(65)29(21-75-47)78-46-39(68)35(64)27(59)19-73-46)50(76-23)82-51(72)57-16-15-52(3,4)17-26(57)25-9-10-31-53(5)13-12-32(61)54(6,22-58)30(53)11-14-55(31,7)56(25,8)18-33(57)62/h9,22-24,26-50,59-71H,10-21H2,1-8H3/t23-,24+,26+,27+,28-,29+,30-,31-,32+,33-,34+,35+,36+,37+,38+,39-,40-,41-,42-,43+,44+,45-,46+,47+,48+,49+,50+,53+,54+,55-,56-,57-/m1/s1	alpha-L-arabinopyranosyl-(1->4)-alpha-L-arabinopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-1-O-[(3beta,16alpha)-3,16-dihydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-galactopyranose	1175.30950	[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CO[C@@]([H])(O[C@H]2[C@H](O)CO[C@@]([H])(O[C@H]3[C@H](C)O[C@@]([H])(O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4OC(=O)[C@]45CCC(C)(C)C[C@@]4([H])C4=CC[C@]6([H])[C@@]7(C)CC[C@H](O)[C@@](C)(C=O)[C@]7([H])CC[C@@]6(C)[C@]4(C)C[C@H]5O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1O	quillaic acid alpha-L-arabinopyranosyl-(1->4)-alpha-L-arabinopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-fucopyranosyl ester	C57H90O25		chebi:33308	chebi:17478		reaxys	10518815;	;formula	C57H90O25;	;pmid	16880670
chebi:115437				2-chloro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C23H30ClN3O5S	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C	496.021	HHYKIZYLLRVKIM-VWKPWSFCSA-N	InChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-20-11-17(26-33(29,30)22-8-6-5-7-19(22)24)9-10-18(20)23(28)27(3)13-21(15)31-4/h5-11,15-16,21,25-26H,12-14H2,1-4H3/t15-,16+,21-/m1/s1		chebi:24995		lincs	LSM-26894;	;formula	C23H30ClN3O5S
chebi:84704				beta-D-galactosyl-(1<->1')-N-eicosanoylsphinganine		758.16350	N-[(2S,3R)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadecan-2-yl]icosanamide	InChI=1S/C44H87NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h37-39,41-44,46-47,49-51H,3-36H2,1-2H3,(H,45,48)/t37-,38+,39+,41-,42-,43+,44+/m0/s1	JMHGBISEAGEKAI-NJIWHLQVSA-N	GalCer(d18:0/20:0)	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	C44H87NO8	N-(eicosanoyl)-1-beta-galactosyl-sphinganine		chebi:82920		formula	C44H87NO8;	;lipid_maps_instance	LMSP0501AC12
chebi:62047				(S)-carnitinyl-CoA(3-)		C28H46N8O18P3S	(S)-carnitinyl-CoA	907.69400	D-carnitinyl-CoA(3-)	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[N+](C)(C)C	InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-3/t16-,17+,21+,22+,23-,27+/m0/s1	BBRISSLDTUHWKG-ZORKKWTOSA-K				metacyc	D-CARNITINYL-COA;	;formula	C28H46N8O18P3S
chebi:16704		chebi:15296	chebi:46460	chebi:46386	chebi:9893	chebi:27227	chebi:46391		uridine		DRTQHJPVMGBUCF-XVFCMESISA-N	Uridine	244.20146	uridine	C9H12N2O6	1-beta-D-ribofuranosyluracil	Uridin	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	Urd	beta-Uridine	URIDINE	u	InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1	1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione		chebi:27242		wikipedia	Uridine;	;pdbechem	URI;	;ecmdb	ECMDB00296;	;formula	C9H12N2O6;	;beilstein	754904;	;metacyc	URIDINE;	;knapsack	C00019674;	;reaxys	754904;	;cas	58-96-8;	;kegg	C00299;	;hmdb	HMDB00296;	;ymdb	YMDB00127;	;gmelin	397474;	;drugbank	DB02745;	;pmid	12084455	16839635	15621516	22392515	22770225	17190852
chebi:114956				4-[1-[(3-methoxy-4-methylphenyl)methyl]-2-benzimidazolyl]-1,2,5-oxadiazol-3-amine		CC1=C(C=C(C=C1)CN2C3=CC=CC=C3N=C2C4=NON=C4N)OC	InChI=1S/C18H17N5O2/c1-11-7-8-12(9-15(11)24-2)10-23-14-6-4-3-5-13(14)20-18(23)16-17(19)22-25-21-16/h3-9H,10H2,1-2H3,(H2,19,22)	335.361	C18H17N5O2	SNAHHWCKTZHBIF-UHFFFAOYSA-N				lincs	LSM-26418;	;formula	C18H17N5O2
chebi:16761		chebi:22244	chebi:13222	chebi:40553	chebi:2342		ADP		H3adp	adenosine 5'-(trihydrogen diphosphate)	427.20110	C10H15N5O10P2	ADP	ADENOSINE-5'-DIPHOSPHATE	InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1	XTWYTFMLZFPYCI-KQYNXXCUSA-N	Adenosine 5'-diphosphate	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O	5'-adenylphosphoric acid		chebi:37096	chebi:37038		pmid	16295522;	;beilstein	67722;	;pdbechem	ADP;	;kegg	C00008	G11113;	;formula	C10H15N5O10P2;	;gmelin	88452;	;cas	58-64-0	20398-34-9;	;drugbank	DB03431;	;reaxys	67722;	;knapsack	C00019353;	;come	MOL000173
chebi:107492				5-(methylamino)-3H-1,3,4-thiadiazole-2-thione		CNC1=NNC(=S)S1	147.224	InChI=1S/C3H5N3S2/c1-4-2-5-6-3(7)8-2/h1H3,(H,4,5)(H,6,7)	JMRAYTPNXKJWAX-UHFFFAOYSA-N	C3H5N3S2		chebi:32863		lincs	LSM-18847;	;formula	C3H5N3S2
chebi:130294				(2R,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile		373.448	VZJYGGMRAJVGFO-BHDDXSALSA-N	C23H23N3O2	InChI=1S/C23H23N3O2/c24-14-20-22(18-11-9-17(10-12-18)16-6-2-1-3-7-16)21(15-27)26(20)23(28)19-8-4-5-13-25-19/h4-6,8-13,20-22,27H,1-3,7,15H2/t20-,21+,22+/m0/s1	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)C4=CC=CC=N4)CO				lincs	LSM-41843;	;formula	C23H23N3O2
chebi:93937				7-[(1S)-5-oct-2-enylidene-4-oxo-1-cyclopent-2-enyl]-5-heptenoic acid		C20H28O3	VHRUMKCAEVRUBK-KRWDZBQOSA-N	CCCCCC=CC=C1[C@H](C=CC1=O)CC=CCCCC(=O)O	InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/t17-/m0/s1	316.435		chebi:26347		lincs	LSM-4516;	;formula	C20H28O3
chebi:31247				Azelnidipine		C33H34N4O6	Azelnidipine				cas	123524-52-7;	;kegg	D01145;	;formula	C33H34N4O6
chebi:3163				bracteatin		4,6-dihydroxy-2-(3,4,5-trihydroxybenzylidene)-benzofuran-3-one	302.23570	ACAAVKGSTVOIQB-UHFFFAOYSA-N	Bracteatin	4,6-dihydroxy-2-(3,4,5-trihydroxybenzylidene)-1-benzofuran-3(2H)-one	C15H10O7	InChI=1S/C15H10O7/c16-7-4-8(17)13-11(5-7)22-12(15(13)21)3-6-1-9(18)14(20)10(19)2-6/h1-5,16-20H	Oc1cc(O)c2C(=O)C(Oc2c1)=Cc1cc(O)c(O)c(O)c1				cas	3260-50-2;	;beilstein	1294818;	;kegg	C08577;	;knapsack	C00008031;	;formula	C15H10O7
chebi:106618				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(5-pyrimidinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=CN=CN=C3)C)OC)C	InChI=1S/C25H35N5O4/c1-6-24(31)28-20-7-8-21-22(9-20)34-15-18(3)30(13-19-10-26-16-27-11-19)12-17(2)23(33-5)14-29(4)25(21)32/h7-11,16-18,23H,6,12-15H2,1-5H3,(H,28,31)/t17-,18-,23+/m1/s1	469.577	C25H35N5O4	GKKKBEGITMWCFG-PNCHPQGNSA-N		chebi:24995		lincs	LSM-17976;	;formula	C25H35N5O4
chebi:107101				acetic acid [4-[acetyl-(4-chlorophenyl)sulfonylamino]-1-naphthalenyl] ester		InChI=1S/C20H16ClNO5S/c1-13(23)22(28(25,26)16-9-7-15(21)8-10-16)19-11-12-20(27-14(2)24)18-6-4-3-5-17(18)19/h3-12H,1-2H3	417.865	CC(=O)N(C1=CC=C(C2=CC=CC=C21)OC(=O)C)S(=O)(=O)C3=CC=C(C=C3)Cl	C20H16ClNO5S	CVUOPNNMCJKVDV-UHFFFAOYSA-N				lincs	LSM-18455;	;formula	C20H16ClNO5S
chebi:101460				4-[4-[(2S,3S,4R)-2-cyano-4-(hydroxymethyl)-1-methylsulfonyl-3-azetidinyl]phenyl]-N,N-dimethylbenzamide		C21H23N3O4S	InChI=1S/C21H23N3O4S/c1-23(2)21(26)17-10-6-15(7-11-17)14-4-8-16(9-5-14)20-18(12-22)24(19(20)13-25)29(3,27)28/h4-11,18-20,25H,13H2,1-3H3/t18-,19+,20+/m1/s1	DINYZOMRIFESDL-AABGKKOBSA-N	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@@H]3C#N)S(=O)(=O)C)CO	413.492				lincs	LSM-12823;	;formula	C21H23N3O4S
chebi:96024				(8R,9R)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		ATOJIXFYNQCGDG-NMMYMHLASA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)N=N2)[C@@H](C)CO	InChI=1S/C26H39N5O5/c1-19-13-31(20(2)17-32)25(33)9-5-10-30-15-22(27-28-30)18-36-24(19)16-29(3)14-21-7-4-8-23-26(21)35-12-6-11-34-23/h4,7-8,15,19-20,24,32H,5-6,9-14,16-18H2,1-3H3/t19-,20+,24+/m1/s1	501.619	C26H39N5O5		chebi:24995		lincs	LSM-7403;	;formula	C26H39N5O5
chebi:97046				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester		C24H35N5O6	IKCPXJXAZOQLMC-FGSXEWAUSA-N	InChI=1S/C24H35N5O6/c1-17-12-29(18(2)15-30)23(31)6-5-11-28-13-19(25-26-28)16-34-22(17)14-27(3)24(32)35-21-9-7-20(33-4)8-10-21/h7-10,13,17-18,22,30H,5-6,11-12,14-16H2,1-4H3/t17-,18+,22+/m1/s1	489.566	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8425;	;formula	C24H35N5O6
chebi:16542		chebi:21391	chebi:13169	chebi:6303		L-serine phosphoethanolamine		UQDJGEHQDNVPGU-BYPYZUCNSA-N	InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1	L-Serine-phosphoethanolamine	L-serine 3-(2-aminoethyl hydrogen phosphate)	O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-serine	Serine phosphoethanolamine	228.14036	C5H13N2O6P	NCCOP(O)(=O)OC[C@H](N)C(O)=O		chebi:15916		kegg	C03872;	;formula	C5H13N2O6P
chebi:116974				3-(2,5-dioxo-1-pyrrolidinyl)-N-(5-methyl-3-isoxazolyl)benzamide		CC1=CC(=NO1)NC(=O)C2=CC(=CC=C2)N3C(=O)CCC3=O	299.282	C15H13N3O4	PWQNZSMIVDUAMT-UHFFFAOYSA-N	InChI=1S/C15H13N3O4/c1-9-7-12(17-22-9)16-15(21)10-3-2-4-11(8-10)18-13(19)5-6-14(18)20/h2-4,7-8H,5-6H2,1H3,(H,16,17,21)		chebi:48470		lincs	LSM-28422;	;formula	C15H13N3O4
chebi:91999				3-acetyl-5-hydroxy-4,5-dimethyl-1-octyl-2-pyrrolone		IWFCPVZRZLDTPI-UHFFFAOYSA-N	CCCCCCCCN1C(=O)C(=C(C1(C)O)C)C(=O)C	InChI=1S/C16H27NO3/c1-5-6-7-8-9-10-11-17-15(19)14(13(3)18)12(2)16(17,4)20/h20H,5-11H2,1-4H3	C16H27NO3	281.391		chebi:23763		lincs	LSM-1969;	;formula	C16H27NO3
chebi:85345				2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose		XNPWCOIPZGRNBQ-HUWVXOONSA-N	927.23000	InChI=1S/C46H86O16S/c1-3-5-7-9-11-13-15-17-18-20-22-23-25-27-29-31-37(49)59-42-40(52)36(34-48)58-46(61-45-43(62-63(54,55)56)41(53)39(51)35(33-47)57-45)44(42)60-38(50)32-30-28-26-24-21-19-16-14-12-10-8-6-4-2/h35-36,39-48,51-53H,3-34H2,1-2H3,(H,54,55,56)/t35-,36-,39-,40-,41+,42+,43-,44-,45-,46-/m1/s1	C46H86O16S	CCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC	2-O-hexadecanoyl-3-O-octadecanoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside	2-O-palmitoyl-3-O-stearoyl-2'-O-sulfo-alpha,alpha-trehalose	2-hexadecanoyl-3-octadecanoyl-2'-sulfo-alpha,alpha-trehalose		chebi:60117	chebi:26829		pmid	22194604;	;formula	C46H86O16S
chebi:78402				1-oleyl-sn-glycero-3-phosphate(2-)		1-O-oleyl-sn-glycero-3-phosphate(2-)	SEMUMSNWRXJZTJ-VFCOFNOGSA-L	1-O-(9Z)-octadecenyl-LPA(2-)	1-O-(9Z)-octadecenyl-sn-glycero-3-phosphate	1-O-(9Z)-octadecenyl-sn-glycero-3-phosphate(2-)	420.52150	C21H41O6P	1-(9Z)-octadecenyl-sn-glycero-3-phosphate(2-)	InChI=1S/C21H43O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h9-10,21-22H,2-8,11-20H2,1H3,(H2,23,24,25)/p-2/b10-9-/t21-/m1/s1	LPA O-18:1(omega-9)/0:0(2-)	(2R)-2-hydroxy-3-[(9Z)-octadec-9-en-1-yloxy]propyl phosphate	CCCCCCCC\\C=C/CCCCCCCCOC[C@@H](O)COP([O-])([O-])=O		chebi:58014		formula	C21H41O6P
chebi:83527				O-desmethylvenlafaxine		KYYIDSXMWOZKMP-UHFFFAOYSA-N	4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol	InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3	C16H25NO2	263.37520	1-[2-(dimethylamino)-1-(4-hydroxyphenyl)ethyl]cyclohexanol	desvenlafaxine	CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1		chebi:23480		wikipedia	Desvenlafaxine;	;kegg	D07793;	;hmdb	HMDB15646;	;formula	C16H25NO2;	;cas	93413-62-8;	;drugbank	DB06700;	;pmid	24502274	25188033	25086830	24989434	24493333;	;reaxys	4234613
chebi:47742				(8aS)-7-[(6-chloronaphthalen-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-yltetrahydro-5H-spiro[1,3-oxazolo[3,2-a]pyrazine-2,4'-piperidin]-5-one		InChI=1S/C27H29ClN4O5S/c1-36-19-27-18-31(38(34,35)24-5-3-20-14-22(28)4-2-21(20)15-24)16-25(33)32(27)17-26(37-27)8-12-30(13-9-26)23-6-10-29-11-7-23/h2-7,10-11,14-15H,8-9,12-13,16-19H2,1H3/t27-/m0/s1	C27H29ClN4O5S	(8aS)-7-[(6-chloronaphthalen-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-yltetrahydro-5H-spiro[1,3-oxazolo[3,2-a]pyrazine-2,4'-piperidin]-5-one	557.06182	(-)-7-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]TETRAHYDRO-8A-(METHOXYMETHYL)-1'-(4-PYRIDINYL)-SPIRO[5H-OXAZOLO[3,2-A]PYRAZINE-2(3H),4'-PIPERIDIN]-5-ONE	[H]c1nc([H])c([H])c(c1[H])N1C([H])([H])C([H])([H])[C@@]2(O[C@]3(N(C(=O)C([H])([H])N(C3([H])[H])S(=O)(=O)c3c([H])c([H])c4c([H])c(Cl)c([H])c([H])c4c3[H])C2([H])[H])C([H])([H])OC([H])([H])[H])C([H])([H])C1([H])[H]	OCCGRNQFQCNISA-MHZLTWQESA-N		chebi:35358		pdbechem	XMA;	;formula	C27H29ClN4O5S
chebi:18092		chebi:2298	chebi:12264	chebi:20804		8'-apo-beta-carotenol		8'-apo-beta-carotenol	C30H42O	C\\C(CO)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	418.65388	8'-apo-beta-caroten-8'-ol	InChI=1S/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+	8'-apo-beta-Carotenol	YKSARTKNUYWHKA-DOKBYWHISA-N				beilstein	2482406;	;kegg	C06733;	;formula	C30H42O
chebi:76076				2-stearoyl-sn-glycero-3-phosphocholine		PC(0:0/18:0)	C26H54NO7P	CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C	(2R)-3-hydroxy-2-(stearoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	2-stearoyllysophosphatidylcholine	523.68320	InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1	LPC (18:0)	IQGPMZRCLCCXAG-RUZDIDTESA-N	(2R)-3-hydroxy-2-(octadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	2-octadecanoyl-sn-glycero-3-phosphocholine	Stearoyl lysophosphatidylcholine		chebi:91299		hmdb	HMDB11128;	;reaxys	9676350;	;formula	C26H54NO7P;	;lipid_maps_instance	LMGP01050076
chebi:78950				ascr#16		C16H30O6	9R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-decanoic acid	318.40580	(9R)-9-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]decanoic acid	InChI=1S/C16H30O6/c1-11(8-6-4-3-5-7-9-15(19)20)21-16-14(18)10-13(17)12(2)22-16/h11-14,16-18H,3-10H2,1-2H3,(H,19,20)/t11-,12+,13-,14-,16-/m1/s1	UMKVAMCFIAMCAV-JTTNIQEDSA-N	C[C@H](CCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O		chebi:25384		cas	1186217-53-7;	;smid	ascr%2316%0D;	;pmid	22239548;	;formula	C16H30O6;	;reaxys	22233391
chebi:81106				Alismol		220.35050	InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13-,14?,15-/m1/s1	C15H24O	CC(C)C1=CC2[C@H](CC[C@@]2(C)O)C(=C)CC1	BUPJOLXWQXEJSQ-GIJJTGMTSA-N				cas	87827-55-2;	;kegg	C17462;	;formula	C15H24O
chebi:88779				LysoPC(P-18:0)		InChI=1S/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h20,22,26,28H,5-19,21,23-25H2,1-4H3/b22-20-/t26-/m1/s1	LysoPC(18:0)	1-(1-Enyl-stearoyl)-glycero-3-phosphocholine	PC(P-18:0/0:0)	LPC(18:0/0:0)	LysoPC(18:0/0:0)	C([C@@](CO/C=C\\CCCCCCCCCCCCCCCC)(O)[H])OP([O-])(=O)OCC[N+](C)(C)C	C26H54NO6P	507.685	WBOMIOWRFSPZMC-AYICAFKVSA-N	LPC(18:0)	Lysophosphatidylcholine(18:0)	LyPC(18:0/0:0)	LyPC(18:0)	Lysophosphatidylcholine(18:0/0:0)	(2-{[(2R)-2-hydroxy-3-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB13122;	;pmid	18953024	22546835;	;formula	C26H54NO6P
chebi:23966				estrane		GRXPVLPQNMUNNX-MHJRRCNVSA-N	246.43080	InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13?,14-,15+,16+,17-,18-/m0/s1	Oestran	estrane	oestrane	[H][C@]12CCCCC1CC[C@]1([H])[C@]2([H])CC[C@]2(C)CCC[C@@]12[H]	C18H30				beilstein	3125721;	;formula	C18H30;	;lipid_maps_instance	LMST02010000
chebi:109872				3-[(2S,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide		580.697	GYMQUQFWPBAZQS-LGVUCKNBSA-N	C30H36N4O6S	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO	InChI=1S/C30H36N4O6S/c1-20-17-34(21(2)19-35)30(37)26-15-24(22-10-9-11-23(14-22)29(36)32(3)4)16-31-28(26)40-27(20)18-33(5)41(38,39)25-12-7-6-8-13-25/h6-16,20-21,27,35H,17-19H2,1-5H3/t20-,21-,27-/m1/s1				lincs	LSM-21300;	;formula	C30H36N4O6S
chebi:69370				kalopanaxsaponin A		3beta-{[2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy}-23-hydroxyolean-12-en-28-oic acid	helixin	3-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl hederagenin	InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)[C@]2(C)CO)[C@H](O)[C@H](O)[C@H]1O	alpha-hederin	KEOITPILCOILGM-LLJOFIFVSA-N	kizutasaponin K6	prosapogenin CP3b	C41H66O12	akeboside Stc	tauroside E	sapindoside A	750.95550	akebiasaponin PD	glycoside L-E1	koronaroside A	hederoside C		chebi:35868		kegg	C08954;	;formula	C41H66O12;	;cas	27013-91-8;	;pmid	21870831;	;knapsack	C00003528;	;reaxys	76156
chebi:8048		chebi:66743		phellamurin		8-Prenyldihydrokaempferol 7-glucoside	C26H30O11	Phellamurin	InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22+,23-,24-,26-/m1/s1	GRDZTDZJQRPNCN-YIANMRPHSA-N	3,5,7,4'-tetrahydroxy-8-(3-methylbut-2-enyl)flavanone-7-O-beta-glucoside	CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2C(=O)[C@H](O)[C@H](Oc12)c1ccc(O)cc1	Fellavine	(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside	518.50980		chebi:72730	chebi:22798	chebi:38739	chebi:48039		wikipedia	Phellamurin;	;kegg	C09808;	;formula	518.50980	C26H30O11;	;cas	52589-11-4;	;pmid	15679332	20814754	16141579	21573758	412468	1810962	11859464;	;knapsack	C00000989;	;reaxys	9458481
chebi:30989				1-aminocyclopropylphosphonate(2-)		WKCJTSHOKDLADL-UHFFFAOYSA-L	1-aminocyclopropylphosphonate	135.05844	NC1(CC1)P([O-])([O-])=O	InChI=1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p-2	C3H6NO3P		chebi:71285		drugbank	DB03053;	;formula	C3H6NO3P
chebi:129363				(1S)-N2-cyclopentyl-N1'-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide		InChI=1S/C28H32FN5O4/c1-38-20-9-10-21-22(12-20)32-25-23(13-35)34(27(37)30-18-6-2-3-7-18)16-28(24(21)25)14-33(15-28)26(36)31-19-8-4-5-17(29)11-19/h4-5,8-12,18,23,32,35H,2-3,6-7,13-16H2,1H3,(H,30,37)(H,31,36)/t23-/m1/s1	521.584	C28H32FN5O4	ANRYTLFYRFEVIA-HSZRJFAPSA-N	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)C(=O)NC5=CC(=CC=C5)F)C(=O)NC6CCCC6)CO				lincs	LSM-40914;	;formula	C28H32FN5O4
chebi:86787				lignin cw compound-254		C26H24O6	432.15728848799995	InChI=1S/C26H24O6/c1-19(27)32-23-13-11-22(12-14-23)26(28)30-16-6-9-20-10-15-24(25(17-20)29-2)31-18-21-7-4-3-5-8-21/h3-15,17H,16,18H2,1-2H3/b9-6+	CC(=O)OC1=CC=C(C=C1)C(=O)OC/C=C/C=2C=CC(=C(C2)OC)OCC3=CC=CC=C3	LVURZSXZWHWAKR-RMKNXTFCSA-N		chebi:36054		formula	C26H24O6
chebi:119413				LSM-30862		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@@H](C)C(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO	BIOSPGAGQAHCPR-FZVPRWPTSA-N	C32H44N4O4	548.717	InChI=1S/C32H44N4O4/c1-20(2)23(5)33-32(39)34(6)17-28-21(3)16-36(22(4)18-37)31(38)30-29(25-13-9-8-12-24(25)19-40-28)26-14-10-11-15-27(26)35(30)7/h8-15,20-23,28,37H,16-19H2,1-7H3,(H,33,39)/t21-,22+,23+,28+/m1/s1		chebi:46867		lincs	LSM-30862;	;formula	C32H44N4O4
chebi:86146				(24S,25)-epoxy-7alpha-hydroxycholesterol		C27H44O3	(3beta,7alpha,24S)-24,25-epoxycholest-5-ene-3,7-diol	(24S,25)-epoxy-7alpha-hydroxycholesterol	ZOABSEJBVHDTMB-HGDGZPEBSA-N	C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C27H44O3/c1-16(6-9-23-25(2,3)30-23)19-7-8-20-24-21(11-13-27(19,20)5)26(4)12-10-18(28)14-17(26)15-22(24)29/h15-16,18-24,28-29H,6-14H2,1-5H3/t16-,18+,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1	416.63650		chebi:32955	chebi:35348		reaxys	8240051;	;formula	C27H44O3
chebi:15878		chebi:704	chebi:11306	chebi:19115		10-hydroxydihydrosanguinarine		InChI=1S/C20H15NO5/c1-21-7-13-18(14(22)6-17-20(13)26-9-25-17)11-3-2-10-4-15-16(24-8-23-15)5-12(10)19(11)21/h2-6,22H,7-9H2,1H3	C20H15NO5	349.33684	10-Hydroxydihydrosanguinarine	UYMYPMGPARAZNU-UHFFFAOYSA-N	13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-5-ol	CN1Cc2c3OCOc3cc(O)c2-c2ccc3cc4OCOc4cc3c12				kegg	C05247;	;reaxys	5832685;	;formula	C20H15NO5;	;pmid	15921406
chebi:29504				8,8a-Deoxyoleandolide		372.497	InChI=1S/C20H36O6/c1-9-8-10(2)17(22)13(5)19(24)14(6)20(25)26-15(7)11(3)18(23)12(4)16(9)21/h9-15,17-19,22-24H,8H2,1-7H3/t9-,10+,11+,12+,13-,14-,15-,17+,18+,19+/m1/s1	OLPAVFVRSHWADO-KYEFFAPUSA-N	C[C@H]1C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]1O	8,8a-Deoxyoleandolide	C20H36O6		chebi:25106		cas	53428-54-9;	;kegg	C11989;	;formula	C20H36O6
chebi:111500				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		InChI=1S/C22H28N4O4/c1-14-12-26(15(2)13-27)22(29)18-10-17(4-5-19(18)30-20(14)11-23-3)25-21(28)16-6-8-24-9-7-16/h4-10,14-15,20,23,27H,11-13H2,1-3H3,(H,25,28)/t14-,15-,20+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CNC)[C@@H](C)CO	ZXKRGMHNDBNPIZ-AUSJPIAWSA-N	412.483	C22H28N4O4		chebi:25529		lincs	LSM-22956;	;formula	C22H28N4O4
chebi:53057				6-O-\{2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl\}-O-acyl-1-phosphatidyl-1D-myo-inositol		6-O-{2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl}-O-acyl-1-phosphatidyl-1D-myo-inositols		chebi:24275		formula	
chebi:110437				N-[(1R,3S,4aS,9aR)-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		468.518	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=C5F	RQLOITHXBXVBKT-DOYXTRFRSA-N	InChI=1S/C26H29FN2O5/c27-21-4-2-1-3-16(21)13-28-24(31)12-18-11-20-19-10-17(29-25(32)9-15-5-6-15)7-8-22(19)34-26(20)23(14-30)33-18/h1-4,7-8,10,15,18,20,23,26,30H,5-6,9,11-14H2,(H,28,31)(H,29,32)/t18-,20-,23+,26+/m0/s1	C26H29FN2O5				lincs	LSM-21884;	;formula	C26H29FN2O5
chebi:24229				geranylgeraniol		InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3	OJISWRZIEWCUBN-UHFFFAOYSA-N	C20H34O	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO	290.48336	3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol		chebi:26199		beilstein	1797446;	;lincs	LSM-5994;	;formula	C20H34O;	;cas	7614-21-3;	;pmid	24762323	24006306	23304195	23983115;	;reaxys	1797446
chebi:92023				4-[5-oxo-7-(1-piperazinyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]benzoic acid		InChI=1S/C16H15N5O3S/c22-13-9-12(20-7-5-17-6-8-20)18-16-21(13)19-14(25-16)10-1-3-11(4-2-10)15(23)24/h1-4,9,17H,5-8H2,(H,23,24)	C16H15N5O3S	MIENEUCYIXGSHE-UHFFFAOYSA-N	C1CN(CCN1)C2=CC(=O)N3C(=N2)SC(=N3)C4=CC=C(C=C4)C(=O)O	357.389				lincs	LSM-1996;	;formula	C16H15N5O3S
chebi:95298				2-hydroxy-N'-[(5-hydroxy-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]benzohydrazide		C1=CC=C(C(=C1)C(=O)NNC=C2C=CC=C(C2=O)O)O	InChI=1S/C14H12N2O4/c17-11-6-2-1-5-10(11)14(20)16-15-8-9-4-3-7-12(18)13(9)19/h1-8,15,17-18H,(H,16,20)	C14H12N2O4	PCOZAPBRZZWJCC-UHFFFAOYSA-N	272.257		chebi:53443		lincs	LSM-6647;	;formula	C14H12N2O4
chebi:105337				3-(diphenylmethylene)-1-[4-(4-phenyl-1-piperazinyl)butyl]pyrrolidine-2,5-dione		C31H33N3O2	479.614	C1CN(CCN1CCCCN2C(=O)CC(=C(C3=CC=CC=C3)C4=CC=CC=C4)C2=O)C5=CC=CC=C5	QFESFPVBIJPECI-UHFFFAOYSA-N	InChI=1S/C31H33N3O2/c35-29-24-28(30(25-12-4-1-5-13-25)26-14-6-2-7-15-26)31(36)34(29)19-11-10-18-32-20-22-33(23-21-32)27-16-8-3-9-17-27/h1-9,12-17H,10-11,18-24H2				lincs	LSM-16700;	;formula	C31H33N3O2
chebi:71570				(25R)-Delta(4)-dafachronate		InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18-,21+,22-,23+,24+,26+,27-/m1/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@@H](C)C([O-])=O	(25R)-3-oxocholest-4-en-26-oate	C27H41O3	PSXQJZDFWDKBIP-MNVVPKPGSA-M	(5alpha,25R)-3-oxocholest-4-en-26-oate	(25R),26-3-keto-4-cholestenoate	413.61260	(25R)-3-ketocholest-4-en-26-oate		chebi:78358		pmid	19196833	16529801;	;formula	C27H41O3
chebi:79551				3,6-Dimethoxy-19-norpregna-1,3,5,7,9-pentaen-20-one		338.44000	COc1ccc2c3CC[C@]4(C)[C@H](CC[C@H]4c3cc(OC)c2c1)C(C)=O	JAAOEGCBXVGVLL-RZUBCFFCSA-N	C22H26O3	InChI=1S/C22H26O3/c1-13(23)19-7-8-20-17-12-21(25-4)18-11-14(24-3)5-6-15(18)16(17)9-10-22(19,20)2/h5-6,11-12,19-20H,7-10H2,1-4H3/t19-,20+,22-/m1/s1		chebi:36885		kegg	C15029;	;formula	C22H26O3
chebi:74232				phosphatidylinositol 34:0(1-)		PI 34:0	838.07710	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	phosphatidylinositol(34:0)	PI(34:0)	C43H82O13P		chebi:57880		formula	C43H82O13P
chebi:34583				Bolasterone		InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16+,17+,18-,19+,20+,21+/m1/s1	Bolasterone	C21H32O2	17beta-Hydroxy-7alpha,17-dimethylandrost-4-en-3-one	U19763	7alpha,17alpha-Dimethyltestosterone	316.478	C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12	IVFYLRMMHVYGJH-VLOLGRDOSA-N				cas	1605-89-6;	;kegg	C14475	D03144;	;formula	C21H32O2
chebi:108445				5-[(1,3-benzothiazol-2-ylthio)methyl]-2-furancarboxylic acid methyl ester		C14H11NO3S2	305.375	COC(=O)C1=CC=C(O1)CSC2=NC3=CC=CC=C3S2	XHARXDVWMOJJMT-UHFFFAOYSA-N	InChI=1S/C14H11NO3S2/c1-17-13(16)11-7-6-9(18-11)8-19-14-15-10-4-2-3-5-12(10)20-14/h2-7H,8H2,1H3				lincs	LSM-19821;	;formula	C14H11NO3S2
chebi:101433				LSM-12796		InChI=1S/C31H37N3O4S/c1-6-9-21-10-7-12-23(16-21)29-28-24(20-34(27(28)14-15-35)39(37)31(2,3)4)18-26(33-29)30(36)32-19-22-11-8-13-25(17-22)38-5/h6-13,16-18,27,35H,14-15,19-20H2,1-5H3,(H,32,36)/t27-,39-/m0/s1	CC=CC1=CC=CC(=C1)C2=C3[C@@H](N(CC3=CC(=N2)C(=O)NCC4=CC(=CC=C4)OC)[S@@](=O)C(C)(C)C)CCO	547.710	NHZALIQGAPONCQ-XGFTYPEHSA-N	C31H37N3O4S				lincs	LSM-12796;	;formula	C31H37N3O4S
chebi:61335				1-butyl-3-methylimidazolium iodide		XREPTGNZZKNFQZ-UHFFFAOYSA-M	[I-].CCCCn1cc[n+](C)c1	[bmim][I]	1-butyl-3-methyl-1H-imidazol-3-ium iodide	InChI=1S/C8H15N2.HI/c1-3-4-5-10-7-6-9(2)8-10;/h6-8H,3-5H2,1-2H3;1H/q+1;/p-1	N-butyl-N'-methylimidazolium iodide	266.12260	C8H15IN2				formula	C8H15IN2
chebi:126221				1-cyclopentyl-3-[[(2S,3S,4R)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]urea		C1CCC(C1)NC(=O)NC[C@@H]2[C@@H]([C@@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4	MIGUDSVICNUUNS-QYZOEREBSA-N	371.474	InChI=1S/C21H29N3O3/c25-13-18-19(14-6-2-1-3-7-14)17(24(18)20(26)15-10-11-15)12-22-21(27)23-16-8-4-5-9-16/h1-3,6-7,15-19,25H,4-5,8-13H2,(H2,22,23,27)/t17-,18+,19+/m1/s1	C21H29N3O3				lincs	LSM-37788;	;formula	C21H29N3O3
chebi:58171				7,8-dihydroxykynurenate		7,8-dihydroxykynurenate	7,8-dihydroxykynurenate(1-)	C10H6NO5	220.15830	7,8-dihydroxykynurenate anion	TYPRWJJYCBNAQC-UHFFFAOYSA-M	4,7,8-trihydroxyquinoline-2-carboxylate	InChI=1S/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)/p-1	Oc1ccc2c(O)cc(nc2c1O)C([O-])=O		chebi:36059		formula	C10H6NO5
chebi:114943				N2-[5-(3-chlorophenyl)-2-phenyl-3-pyrazolyl]benzene-1,2-diamine		HRYVJTWMPJASSO-UHFFFAOYSA-N	C1=CC=C(C=C1)N2C(=CC(=N2)C3=CC(=CC=C3)Cl)NC4=CC=CC=C4N	360.840	C21H17ClN4	InChI=1S/C21H17ClN4/c22-16-8-6-7-15(13-16)20-14-21(24-19-12-5-4-11-18(19)23)26(25-20)17-9-2-1-3-10-17/h1-14,24H,23H2				lincs	LSM-26406;	;formula	C21H17ClN4
chebi:87456				beta-D-Galp-(1->3)-alpha-D-GlcpNAc-(1->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	C28H48N2O21	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	beta-D-Gal-(1->3)-alpha-D-GlcNAc-(1->6)-beta-D-Gal-(1->4)-beta-DGlcNAc	Galb1-3GlcNAca1-6Galb1-4GlcNAcb	InChI=1S/C28H48N2O21/c1-7(34)29-13-18(39)23(11(5-33)46-25(13)44)50-28-22(43)20(41)16(37)12(49-28)6-45-26-14(30-8(2)35)24(17(38)10(4-32)47-26)51-27-21(42)19(40)15(36)9(3-31)48-27/h9-28,31-33,36-44H,3-6H2,1-2H3,(H,29,34)(H,30,35)/t9-,10-,11-,12-,13-,14-,15+,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26+,27+,28+/m1/s1	748.68150	beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	XEEVSXURZCKBBQ-KXGFIOBDSA-N				pmid	25568069;	;formula	C28H48N2O21
chebi:7524				nerolidol		C15H26O				cas	7212-44-4;	;formula	C15H26O
chebi:65849				epichlicin		QPLUQODTAQYAFC-FVBCJJOCSA-N	InChI=1S/C48H74N12O14/c1-2-3-4-5-6-7-8-9-10-12-28-22-41(67)54-32(23-38(50)64)44(70)56-31(21-27-14-16-29(62)17-15-27)43(69)57-33(24-39(51)65)45(71)55-30(18-19-37(49)63)42(68)59-35(26-61)46(72)58-34(25-40(52)66)48(74)60-20-11-13-36(60)47(73)53-28/h14-17,28,30-36,61-62H,2-13,18-26H2,1H3,(H2,49,63)(H2,50,64)(H2,51,65)(H2,52,66)(H,53,73)(H,54,67)(H,55,71)(H,56,70)(H,57,69)(H,58,72)(H,59,68)/t28-,30+,31-,32+,33+,34+,35+,36+/m1/s1	C48H74N12O14	3-[(3R,7S,10R,13S,16S,19S,22S,27aS)-7,13,22-tris(2-amino-2-oxoethyl)-10-(4-hydroxybenzyl)-19-(hydroxymethyl)-1,5,8,11,14,17,20,23-octaoxo-3-undecylhexacosahydro-1H-pyrrolo[2,1-c][1,4,7,10,13,16,19,22]octaazacyclopentacosin-16-yl]propanamide	CCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1	1043.17320		chebi:24613		reaxys	11108273;	;formula	C48H74N12O14;	;pmid	17587677
chebi:28413		chebi:12103	chebi:575	chebi:18968		5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid		1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate	5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid	5'-Phosphoribosyl-4-carboxy-5-aminoimidazole	InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1	XFVULMDJZXYMSG-ZIYNGMLESA-N	C9H14N3O9P	1-(5'-Phosphoribosyl)-4-carboxy-5-aminoimidazole	339.19604	5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid	5'-Phosphoribosyl-5-amino-4-imidazolecarboxylate	Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O	1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxylate	5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate	1-(5'-Phosphoribosyl)-5-amino-4-carboxyimidazole		chebi:38306		pdbechem	C2R;	;kegg	C04751;	;formula	C9H14N3O9P
chebi:73410				nisoxetine		nisoxetine	ITJNARMNRKSWTA-UHFFFAOYSA-N	InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3	DL-N-Methyl-3-(o-methoxyphenoxy)-N-methyl-3-phenylpropylamine	271.35410	3-(2-Methoxyphenoxy)-N-methyl-3-phenylpropylamine	nisoxetinum	3-(o-Methoxyphenoxy)-N-methyl-3-phenylpropylamine	3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine	C17H21NO2	CNCCC(Oc1ccccc1OC)c1ccccc1	N-Methyl-gamma-(2-methylphenoxy)phenylpropanolamine	nisoxetina		chebi:35618		wikipedia	Nisoxetine;	;lincs	LSM-1934;	;kegg	D05173;	;formula	C17H21NO2;	;cas	57226-61-6	53179-07-0;	;pmid	22874414	22889000	21933682	23597562	23431425	22781838	22166377;	;reaxys	2946689
chebi:45087				N-[(3S)-2-oxo-1-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide		N-[(3S)-2-oxo-1-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide	THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRROLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-AMIDE	C19H17N5O3S2	[H]N([C@]1([H])C(=O)N(C([H])([H])c2c([H])c3c([H])c([H])nc([H])c3n2[H])C([H])([H])C1([H])[H])S(=O)(=O)c1sc2c([H])c([H])c([H])nc2c1[H]	InChI=1S/C19H17N5O3S2/c25-19-14(23-29(26,27)18-9-15-17(28-18)2-1-5-21-15)4-7-24(19)11-13-8-12-3-6-20-10-16(12)22-13/h1-3,5-6,8-10,14,22-23H,4,7,11H2/t14-/m0/s1	427.50218	PLXOQMHGHDZMSX-AWEZNQCLSA-N		chebi:35358		pdbechem	PR2;	;formula	C19H17N5O3S2
chebi:129823				N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-2-pyridinecarboxamide		C20H23N3O4	369.415	GTTXVUOBMUATPQ-SCTDSRPQSA-N	COCC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3	InChI=1S/C20H23N3O4/c1-27-13-18(25)23-16(11-22-20(26)15-9-5-6-10-21-15)19(17(23)12-24)14-7-3-2-4-8-14/h2-10,16-17,19,24H,11-13H2,1H3,(H,22,26)/t16-,17+,19-/m0/s1				lincs	LSM-41374;	;formula	C20H23N3O4
chebi:105242				1-propylsulfonyl-4-(2-pyridinyl)piperazine		InChI=1S/C12H19N3O2S/c1-2-11-18(16,17)15-9-7-14(8-10-15)12-5-3-4-6-13-12/h3-6H,2,7-11H2,1H3	269.365	NYMBVWUZYDVROA-UHFFFAOYSA-N	CCCS(=O)(=O)N1CCN(CC1)C2=CC=CC=N2	C12H19N3O2S				lincs	LSM-16605;	;formula	C12H19N3O2S
chebi:30077				gold trifluoride		gold(III) fluoride	NIXONLGLPJQPCW-UHFFFAOYSA-K	InChI=1S/Au.3FH/h;3*1H/q+3;;;/p-3	gold(3+) fluoride	AuF3	F[Au](F)F	253.96176	gold trifluoride				cas	14720-21-9;	;formula	AuF3
chebi:125534				LSM-37045		2236.733	InChI=1S/C101H174N32O23S/c1-17-57(10)78(131-86(147)66(31-27-45-116-99(110)111)121-82(143)64(29-25-43-114-97(106)107)120-83(144)65(30-26-44-115-98(108)109)123-92(153)77(56(8)9)130-75(137)38-46-112-60(13)134)93(154)133-101(15)41-23-21-19-18-20-22-40-100(14,132-91(152)71(50-55(6)7)127-88(149)70(49-54(4)5)125-85(146)68(39-47-157-16)129-95(101)156)94(155)118-59(12)80(141)117-58(11)81(142)124-73(52-74(102)136)90(151)128-72(51-61-32-34-62(135)35-33-61)89(150)126-69(48-53(2)3)87(148)122-67(36-37-76(138)139)84(145)119-63(79(103)140)28-24-42-113-96(104)105/h18-19,32-35,53-59,63-73,77-78,135H,17,20-31,36-52H2,1-16H3,(H2,102,136)(H2,103,140)(H,112,134)(H,117,141)(H,118,155)(H,119,145)(H,120,144)(H,121,143)(H,122,148)(H,123,153)(H,124,142)(H,125,146)(H,126,150)(H,127,149)(H,128,151)(H,129,156)(H,130,137)(H,131,147)(H,132,152)(H,133,154)(H,138,139)(H4,104,105,113)(H4,106,107,114)(H4,108,109,115)(H4,110,111,116)/t57-,58-,59-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,77-,78-,100+,101+/m0/s1	DNJXIKBPVUVUQW-MBOMYQBVSA-N	C101H174N32O23S	CC[C@H](C)[C@@H](C(=O)N[C@@]1(CCCC=CCCC[C@](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCSC)CC(C)C)CC(C)C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)CCNC(=O)C		chebi:15841		lincs	LSM-37045;	;formula	C101H174N32O23S
chebi:113096				1-ethyl-4-hydroxy-2-oxo-N'-(1-oxodecyl)-3-quinolinecarbohydrazide		STZGSXKOCPMQFV-UHFFFAOYSA-N	CCCCCCCCCC(=O)NNC(=O)C1=C(C2=CC=CC=C2N(C1=O)CC)O	401.500	InChI=1S/C22H31N3O4/c1-3-5-6-7-8-9-10-15-18(26)23-24-21(28)19-20(27)16-13-11-12-14-17(16)25(4-2)22(19)29/h11-14,27H,3-10,15H2,1-2H3,(H,23,26)(H,24,28)	C22H31N3O4				lincs	LSM-24506;	;formula	C22H31N3O4
chebi:77923				sodium[alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone]		502.39900	InChI=1S/C19H28O14.Na/c1-2-3-29-18(16(26)27)4-8(21)13(25)15(33-18)11-7-30-19(17(28)31-11)5-9(22)12(24)14(32-19)10(23)6-20;/h2,8-15,20-25H,1,3-7H2,(H,26,27);/q;+1/p-1/t8-,9-,10-,11-,12-,13-,14-,15-,18-,19-;/m1./s1	Na[alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone]	[Na+].OC[C@@H](O)[C@H]1O[C@@]2(C[C@@H](O)[C@H]1O)OC[C@@H](OC2=O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O	sodium 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-(allyl 3-deoxy-alpha-D-manno-oct-2-ulopyranosid)onate II(1),I(7)-lactone	sodium (2R,4R,5R,6S)-2-(allyloxy)-6-{(3R,6R,8R,9R,10R)-8-[(1R)-1,2-dihydroxyethyl]-9,10-dihydroxy-5-oxo-1,4,7-trioxaspiro[5.5]undec-3-yl}-4,5-dihydroxytetrahydro-2H-pyran-2-carboxylate	sodium 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-(prop-2-en-1-yl 3-deoxy-alpha-D-manno-oct-2-ulopyranosid)onate II(1),I(7)-lactone	C19H27NaO14	[alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone] sodium salt	Kdo-(2->8)-Kdo-1.7-lactone allyl glycoside sodium salt	CMRYYCZEIZHONA-WFFHLMICSA-M				pmid	19665108;	;formula	C19H27NaO14
chebi:31418				Clofenamide		Clofenamide	C6H7ClN2O4S2				cas	671-95-4;	;kegg	D01822;	;formula	C6H7ClN2O4S2
chebi:133603				methanesulfinate		InChI=1S/CH4O2S/c1-4(2)3/h1H3,(H,2,3)/p-1	79.099	CH3O2S	methanesulfinate	XNEFVTBPCXGIRX-UHFFFAOYSA-M	CS([O-])=O				metacyc	CPD-15551;	;formula	CH3O2S;	;pmid	27392454
chebi:76570				(3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriacontatetraenoyl-CoA		1294.41000	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	MIEDBYSONFBPDU-CJBYYQFHSA-N	InChI=1S/C57H98N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h8-9,11-12,14-15,17-18,43-46,50-52,56,65,68-69H,4-7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/b9-8-,12-11-,15-14-,18-17-/t45-,46-,50-,51-,52+,56-/m1/s1	(3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriacontatetraenoyl-coenzyme A	(R)-3-hydroxy-(21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA	(R)-3-hydroxy-(21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriaconta-21,24,27,30-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C57H98N7O18P3S		chebi:15456	chebi:51006	chebi:20060	chebi:61910		formula	C57H98N7O18P3S
chebi:85738				triacylglycerol 53:3		871.4055	TAG(53:3)	TG(53:3)	[*]C(=O)OCC(COC([*])=O)OC([*])=O	C56H102O6		chebi:17855		formula	C56H102O6
chebi:20741				6-O-methyl-D-glucose		GFHNQKKLOLZRQE-BDVNFPICSA-N	O(6)-methyl-D-glucose	6-O-Methylglucose	194.18250	[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC	InChI=1S/C7H14O6/c1-13-3-5(10)7(12)6(11)4(9)2-8/h2,4-7,9-12H,3H2,1H3/t4-,5+,6+,7+/m0/s1	C7H14O6	6-O-methyl-D-glucose				beilstein	1725360;	;cas	2461-70-3;	;reaxys	1725360;	;formula	C7H14O6
chebi:86542				2-hydroxyhexanoic acid		InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)	132.15770	NYHNVHGFPZAZGA-UHFFFAOYSA-N	2-hydroxycaproic acid	C6H12O3	2-hydroxyhexanoic acid	CCCCC(O)C(O)=O		chebi:24654		hmdb	HMDB01624;	;formula	C6H12O3;	;lipid_maps_instance	LMFA01050011;	;cas	6064-63-7;	;reaxys	1721752;	;pmid	23166652
chebi:116448				3-(1-ethyl-5-methyl-4-pyrazolyl)-1-phenyl-2-propen-1-one		VVFYQOKKAYLJKP-UHFFFAOYSA-N	240.301	CCN1C(=C(C=N1)C=CC(=O)C2=CC=CC=C2)C	C15H16N2O	InChI=1S/C15H16N2O/c1-3-17-12(2)14(11-16-17)9-10-15(18)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3				lincs	LSM-27902;	;formula	C15H16N2O
chebi:8485				Proparacaine		C16H26N2O3	KCLANYCVBBTKTO-UHFFFAOYSA-N	CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC	294.390	Proxymetacaine	InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3	Proparacaine		chebi:36054		cas	499-67-2;	;lincs	LSM-3780;	;kegg	D08448	C07383;	;formula	C16H26N2O3
chebi:35327				astacene		RASZIXQTZOARSV-QISQUURKSA-N	InChI=1S/C40H48O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+	astacin	592.80672	CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C(=O)C(=O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(=O)CC1(C)C	C40H48O4	beta,beta-carotene-3,3',4,4'-tetrone				cas	514-76-1;	;beilstein	2032712;	;reaxys	2032712;	;formula	C40H48O4;	;pmid	15823009	22417348	20267555	19621574	16747424
chebi:10357				(-)-beta-caryophyllene		(1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene	204.35110	[H][C@]12CC(C)(C)[C@]1([H])CC\\C(C)=C\\CCC2=C	trans-caryophyllene	NPNUFJAVOOONJE-GFUGXAQUSA-N	caryophyllene	(-)-beta-caryophyllene	trans-(1R,9S)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene	InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1	Caryophyllene	beta-Caryophyllene	(E)-beta-caryophyllene	C15H24				wikipedia	Caryophyllene;	;kegg	C09629;	;formula	C15H24;	;cas	87-44-5;	;reaxys	2044564;	;metacyc	CPD-8230;	;knapsack	C00003110;	;pmid	21425686	12409018	20433083	21366052	18574142	20398787	20015227	21941920
chebi:133718				viscumneoside		viscumneosides		chebi:35618		formula	
chebi:131256				2,6-bis(1-pyrazolyl)pyrazine		C1=CN(N=C1)C2=CN=CC(=N2)N3C=CC=N3	InChI=1S/C10H8N6/c1-3-12-15(5-1)9-7-11-8-10(14-9)16-6-2-4-13-16/h1-8H	DRODYRLLEVCLTL-UHFFFAOYSA-N	212.211	C10H8N6				lincs	LSM-20852;	;formula	C10H8N6
chebi:52048				2,3,5,6-tetrachlorophenol		2,3,5,6-TeCP	C6H2Cl4O	2,3,5,6-Tetrachloro phenol	KEWNKZNZRIAIAK-UHFFFAOYSA-N	2,3,5,6-tetrachlorophenol	231.89100	Oc1c(Cl)c(Cl)cc(Cl)c1Cl	InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H	2,3,5,6-Tetrachlorophenate		chebi:52049		cas	935-95-5;	;beilstein	2049586;	;kegg	C15505;	;formula	C6H2Cl4O
chebi:124961				1-(2-fluorophenyl)-3-(4-morpholinyl)-2-phenyl-1-propanone		C19H20FNO2	313.367	InChI=1S/C19H20FNO2/c20-18-9-5-4-8-16(18)19(22)17(15-6-2-1-3-7-15)14-21-10-12-23-13-11-21/h1-9,17H,10-14H2	C1COCCN1CC(C2=CC=CC=C2)C(=O)C3=CC=CC=C3F	IXNQCKSMLJTHBD-UHFFFAOYSA-N				lincs	LSM-36420;	;formula	C19H20FNO2
chebi:94177				N-(1-propyl-2-benzimidazolyl)-3-(1-pyrrolidinylsulfonyl)benzamide		URSKZILGGPFGHW-UHFFFAOYSA-N	CCCN1C2=CC=CC=C2N=C1NC(=O)C3=CC(=CC=C3)S(=O)(=O)N4CCCC4	InChI=1S/C21H24N4O3S/c1-2-12-25-19-11-4-3-10-18(19)22-21(25)23-20(26)16-8-7-9-17(15-16)29(27,28)24-13-5-6-14-24/h3-4,7-11,15H,2,5-6,12-14H2,1H3,(H,22,23,26)	412.507	C21H24N4O3S		chebi:35358		lincs	LSM-4797;	;formula	C21H24N4O3S
chebi:93242				3-furanyl-[4-[2-(3-methoxyphenyl)-5-methyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone		RPOIKMOCRAQGQV-UHFFFAOYSA-N	InChI=1S/C23H23N5O3/c1-16-12-22(26-7-9-27(10-8-26)23(29)18-6-11-31-15-18)28-21(24-16)14-20(25-28)17-4-3-5-19(13-17)30-2/h3-6,11-15H,7-10H2,1-2H3	417.461	C23H23N5O3	CC1=NC2=CC(=NN2C(=C1)N3CCN(CC3)C(=O)C4=COC=C4)C5=CC(=CC=C5)OC				lincs	LSM-3582;	;formula	C23H23N5O3
chebi:84119				triprolidine hydrochloride (anh.)		1-[(2E)-3-(4-methylphenyl)-3-(pyridin-2-yl)prop-2-en-1-yl]pyrrolidinium chloride	314.85200	triprolidine monohydrochloride (anhydrous)	WYUYEJNGHIOFOC-NWBUNABESA-N	Cl.Cc1ccc(cc1)C(=C/CN1CCCC1)\\c1ccccn1	InChI=1S/C19H22N2.ClH/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;/h2-3,6-12H,4-5,13-15H2,1H3;1H/b18-11+;	triprolidine hydrochloride anhydrous	2-[(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridine hydrochloride	C19H23ClN2	triprolidine monohydrochloride (anh.)	triprolidine hydrochloride (anhydrous)	triprolidine monohydrochloride anhydrous				cas	550-70-9;	;reaxys	3743215;	;formula	C19H23ClN2
chebi:76647				(5Z,8Z,11Z,14Z)-icosatetraenedioate		(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenedioate	C20H28O4	BGOJKUCHTMYINI-DTLRTWKJSA-L	(5Z,8Z,11Z,14Z)-eicosatetraenedioate	InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/p-2/b3-1-,6-4-,9-7-,12-10-	[O-]C(=O)CCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O	1,20-C20:4(omega-6)-DCA(2-)	(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenedioate	332.43390		chebi:28965		formula	C20H28O4
chebi:116581				N-(4-methyl-5-oxo-2-[1]benzopyrano[4,3-b]pyridinyl)-2-phenylacetamide		XFACYXIWQPCFKH-UHFFFAOYSA-N	CC1=CC(=NC2=C1C(=O)OC3=CC=CC=C32)NC(=O)CC4=CC=CC=C4	InChI=1S/C21H16N2O3/c1-13-11-17(22-18(24)12-14-7-3-2-4-8-14)23-20-15-9-5-6-10-16(15)26-21(25)19(13)20/h2-11H,12H2,1H3,(H,22,23,24)	C21H16N2O3	344.364				lincs	LSM-28036;	;formula	C21H16N2O3
chebi:107236				(5-bromo-2-furanyl)-[2-[(3-methylphenyl)methylthio]-4,5-dihydroimidazol-1-yl]methanone		379.273	C16H15BrN2O2S	FWGXAIFIZCHPCH-UHFFFAOYSA-N	CC1=CC(=CC=C1)CSC2=NCCN2C(=O)C3=CC=C(O3)Br	InChI=1S/C16H15BrN2O2S/c1-11-3-2-4-12(9-11)10-22-16-18-7-8-19(16)15(20)13-5-6-14(17)21-13/h2-6,9H,7-8,10H2,1H3		chebi:36055		lincs	LSM-18590;	;formula	C16H15BrN2O2S
chebi:88099				D-3-sulfolactaldehyde(1-)		(2R)-2-hydroxy-3-oxopropane-1-sulfonate	InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h1,3,5H,2H2,(H,6,7,8)/p-1/t3-/m1/s1	C3H5O5S	GVEIZEMJOBQMCQ-GSVOUGTGSA-M	153.135	[O-]S(C[C@@H](C(=O)[H])O)(=O)=O		chebi:77135		pmid	26195800;	;formula	C3H5O5S
chebi:3698				Cilazapril		C22H31N3O5.H2O	Cilazapril monohydrate	Cilazapril				cas	92077-78-6;	;kegg	D01069;	;formula	C22H31N3O5.H2O
chebi:70332				7-nor-ergosterolide		UPMCJHRCQLXGPP-GOZBUJHGSA-N	InChI=1S/C27H42O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-24-22(12-14-26(20,21)5)27(6)13-11-19(28)15-23(27)25(29)30-24/h16,18-21,23,28H,3,7-15H2,1-2,4-6H3/t18-,19+,20-,21+,23-,26-,27-/m1/s1	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C(=O)O3	(1R,3aR,5aS,7S,9aS,11aR)-7-hydroxy-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,3a,5a,6,7,8,9,9a,10,11,11a-dodecahydrobenzo[c]cyclopenta[h]chromen-5(1H)-one	414.62060	C27H42O3		chebi:36836	chebi:26766		pmid	21043476;	;formula	C27H42O3;	;reaxys	21092007
chebi:81702				(S)-Hemiketal		YIEUIGLDTPWIHC-VQVVDHBBSA-N	304.29460	CC1(O)O[C@H](CC(O)=O)CC2=C1C(=O)c1c(O)cccc1C2	InChI=1S/C16H16O6/c1-16(21)14-9(6-10(22-16)7-12(18)19)5-8-3-2-4-11(17)13(8)15(14)20/h2-4,10,17,21H,5-7H2,1H3,(H,18,19)/t10-,16?/m0/s1	C16H16O6				kegg	C18356;	;formula	C16H16O6
chebi:132991				pyroglutamylvaline		C10H16N2O4	p-Glu-Val	Pyro-glu-val	Pyroglutamyl valine	DTSWLLBBGHRXQH-XPUUQOCRSA-N	5-oxo-L-prolyl-L-valine	5-oxoprolylvaline	228.245	L-pyroglutamyl-L-valine	InChI=1S/C10H16N2O4/c1-5(2)8(10(15)16)12-9(14)6-3-4-7(13)11-6/h5-6,8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/t6-,8-/m0/s1	C([C@H]1NC(CC1)=O)(=O)N[C@H](C(O)=O)C(C)C		chebi:46761		cas	21282-10-0;	;reaxys	26522098;	;formula	C10H16N2O4
chebi:65489				BF 5		Baeckea frutescens 5	C30H32O6	COC1=C(C)C2=C([C@H](C(C)C)c3c(O2)c(C)c(O)c2C(=O)C[C@H](Oc32)c2ccccc2)C(=O)C1(C)C	(2S,12R)-5-hydroxy-9-methoxy-6,8,10,10-tetramethyl-2-phenyl-12-(propan-2-yl)-2,3,10,12-tetrahydro-4H,11H-pyrano[2,3-a]xanthene-4,11-dione	488.57150	NJQFCQXFOHVYQJ-VQTJNVASSA-N	InChI=1S/C30H32O6/c1-14(2)20-22-25(36-26-16(4)29(34-7)30(5,6)28(33)23(20)26)15(3)24(32)21-18(31)13-19(35-27(21)22)17-11-9-8-10-12-17/h8-12,14,19-20,32H,13H2,1-7H3/t19-,20+/m0/s1		chebi:25698		formula	C30H32O6
chebi:87206				azocarmine G		InChI=1S/C28H19N3O6S2.Na/c32-38(33,34)20-12-10-18(11-13-20)29-25-17-27-28(22-15-14-21(16-23(22)25)39(35,36)37)30-24-8-4-5-9-26(24)31(27)19-6-2-1-3-7-19;/h1-17H,(H2,32,33,34,35,36,37);/q;+1/p-1	acid red 101	C28H18N3NaO6S2	C.I. 50085	[Na+].[O-]S(=O)(=O)c1ccc(Nc2cc3[n+](-c4ccccc4)c4ccccc4nc3c3ccc(cc23)S([O-])(=O)=O)cc1	sodium 7-phenyl-5-(4-sulfonatoanilino)benzo[a]phenazin-7-ium-3-sulfonate	LUERODMRBLNCFK-UHFFFAOYSA-M	579.57900				cas	25641-18-3;	;reaxys	20197903;	;formula	C28H18N3NaO6S2;	;pmid	9376174	26204922	7239943
chebi:122560				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C27H34N4O5/c1-17-14-31(26(33)20-9-11-28-12-10-20)18(2)16-36-23-13-21(29-25(32)19-5-6-19)7-8-22(23)27(34)30(3)15-24(17)35-4/h7-13,17-19,24H,5-6,14-16H2,1-4H3,(H,29,32)/t17-,18+,24+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=NC=C4	YAZRVZYRDGQLIX-YTZAWJCFSA-N	C27H34N4O5	494.584		chebi:24995		lincs	LSM-34003;	;formula	C27H34N4O5
chebi:76263				proglumetacin		C46H58ClN5O8	PTXGHCGBYMQQIG-UHFFFAOYSA-N	proglumetacin	InChI=1S/C46H58ClN5O8/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)59-29-10-23-49-24-26-50(27-25-49)28-30-60-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55)	844.43400	CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1	proglumetacinum	3-[4-(2-{2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetoxy}ethyl)piperazin-1-yl]propyl N(2)-benzoyl-N,N-dipropyl-alpha-glutaminate	proglumetacina	proglumetacine		chebi:35618	chebi:75884	chebi:33308	chebi:22702		wikipedia	Proglumetacin;	;kegg	D08427;	;formula	C46H58ClN5O8;	;cas	57132-53-3;	;patent	US6599529;	;reaxys	876871;	;pmid	6856164	6728268	6728264	6856162	6602308	6602309	2974384	3860726	6343924	3887221	6856163	3663267	1626095	6602310	6856165	1778279	6856167	6222270	4074450	6856166	2491526	6222271	6381269	2653004	3905222
chebi:74062				Ile-Ala		202.25080	L-isoleucyl-L-alanine	Isoleucyl-Alanine	RCFDOSNHHZGBOY-ACZMJKKPSA-N	isoleucylalanine	L-Ile-L-Ala	IA	InChI=1S/C9H18N2O3/c1-4-5(2)7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t5-,6-,7-/m0/s1	CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(O)=O	C9H18N2O3		chebi:46761		hmdb	HMDB28900;	;reaxys	7424019;	;formula	C9H18N2O3
chebi:127266				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	539.667	InChI=1S/C29H41N5O5/c1-21-17-34(22(2)20-35)29(37)25-16-24(31-28(36)8-11-33-12-14-38-15-13-33)4-5-26(25)39-27(21)19-32(3)18-23-6-9-30-10-7-23/h4-7,9-10,16,21-22,27,35H,8,11-15,17-20H2,1-3H3,(H,31,36)/t21-,22+,27-/m1/s1	C29H41N5O5	VXKDMLCNRLNBMM-UMTXDNHDSA-N				lincs	LSM-38826;	;formula	C29H41N5O5
chebi:61402				ITP(4-)		inosine triphosphate(4-)	HAEJPQIATWHALX-KQYNXXCUSA-J	504.13400	C10H11N4O14P3	inosine 5'-triphosphate	O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O	ITP	inosine 5'-triphosphate tetraanion	InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1	ITP tetraanion				reaxys	5209456;	;formula	C10H11N4O14P3;	;metacyc	ITP
chebi:67865				Cochliomycin A, (rel)-		C22H28O7	404.45350	rel-(3aS,4E,7S,14E,17S,17aS)-10,17-Dihydroxy-12-methoxy-2,2,7-trimethyl-3a,6,7,16,17,17a-hexahydro-9H-[1,3]dioxolo[4,5-g][2]benzoxacyclotetradecin-9-one	InChI=1S/C22H28O7/c1-13-7-5-10-18-20(29-22(2,3)28-18)16(23)9-6-8-14-11-15(26-4)12-17(24)19(14)21(25)27-13/h5-6,8,10-13,16,18,20,23-24H,7,9H2,1-4H3/b8-6+,10-5+/t13-,16-,18-,20-/m0/s1	JMSMAQNHTBWNAJ-PRPVSCSDSA-N	[H][C@@]12OC(C)(C)O[C@@]1([H])[C@@H](O)C\\C=C\\c1cc(OC)cc(O)c1C(=O)O[C@@H](C)C\\C=C\\2		chebi:25106		pmid	21348465;	;formula	C22H28O7
chebi:89183				PC(20:3(5Z,8Z,11Z)/P-18:1(9Z))		GPCho(20:3w9/18:1w9)	PC(20:3w9/18:1w9)	PC(38:4)	PC(20:3n9/18:1n9)	PC aa C38:4	Phosphatidylcholine(38:4)	LOIZABDCVPDYRX-KPLHBETISA-N	GPCho(20:3n9/18:1n9)	Lecithin	Phosphatidylcholine(20:3/18:1)	Phosphatidylcholine(20:3w9/18:1w9)	794.137	GPCho(38:4)	C46H84NO7P	1-Meadoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphocholine	Phosphatidylcholine(20:3n9/18:1n9)	GPCho(20:3/18:1)	C(C(COC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)O/C=C\\CCCCCC/C=C\\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h20-23,25,27,31,33,38,41,45H,6-19,24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b22-20-,23-21-,27-25-,33-31-,41-38-	PC(20:3/18:1)	[2-({3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08393;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO7P;	;pmid	24023812
chebi:78758				propyl dihydroferulate		C13H18O4	propyl 3-(4-hydroxy-3-methoxyphenyl)propanoate	CCCOC(=O)CCc1ccc(O)c(OC)c1	238.27960	InChI=1S/C13H18O4/c1-3-8-17-13(15)7-5-10-4-6-11(14)12(9-10)16-2/h4,6,9,14H,3,5,7-8H2,1-2H3	SPWKTSDNFHMAMM-UHFFFAOYSA-N		chebi:33308		reaxys	2811999;	;formula	C13H18O4
chebi:68430				alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	C42H71N3O30	GZPNTFUPPLIXDP-NVOCNQFRSA-N	1098.01520	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-GlcNAc	InChI=1S/C42H71N3O30/c1-10-22(54)29(61)30(62)40(65-10)75-36-35(74-38-20(44-12(3)52)26(58)23(55)14(5-46)67-38)25(57)16(7-48)69-42(36)72-33-18(9-50)70-39(21(28(33)60)45-13(4)53)73-34-24(56)15(6-47)68-41(31(34)63)71-32-17(8-49)66-37(64)19(27(32)59)43-11(2)51/h10,14-42,46-50,54-64H,5-9H2,1-4H3,(H,43,51)(H,44,52)(H,45,53)/t10-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25-,26+,27+,28+,29+,30-,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42-/m0/s1	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O				pmid	19443021;	;formula	C42H71N3O30
chebi:69383				tuberostemonine		[H][C@]1(C[C@H](C)C(=O)O1)[C@]1([H])C[C@]2([H])[C@@]3([H])[C@H](C)C(=O)O[C@@]3([H])[C@H](CC)[C@@]3([H])CCCCN1[C@@]23[H]	InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16-,17-,18+,19+,20-/m0/s1	GYOGHROCTSEKDY-JJDZUBOLSA-N	375.50170	C22H33NO4	Stenine, 2-(tetrahydro-4-methyl-5-oxo-2-furanyl)-,(2beta(2S,4S))-				cas	6879-01-2;	;pmid	21902195;	;formula	C22H33NO4
chebi:50272				chrysanthemyl diphosphate		[2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methyl trihydrogen diphosphate	314.20912	CC(C)=CC1C(COP(O)(=O)OP(O)(O)=O)C1(C)C	InChI=1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)	AORLUAKWVIEOLL-UHFFFAOYSA-N	C10H20O7P2		chebi:25412		formula	C10H20O7P2
chebi:44264				nicotinamide guanine dinucleotide		3-(AMINOCARBONYL)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]PYRIDINIUM	C21H28N7O15P2	InChI=1S/C21H27N7O15P2/c22-16(33)8-2-1-3-27(4-8)19-14(31)12(29)9(41-19)5-39-44(35,36)43-45(37,38)40-6-10-13(30)15(32)20(42-10)28-7-24-11-17(28)25-21(23)26-18(11)34/h1-4,7,9-10,12-15,19-20,29-32H,5-6H2,(H6-,22,23,25,26,33,34,35,36,37,38)/p+1/t9-,10-,12-,13-,14-,15-,19-,20-/m1/s1	680.43272	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])O[P@](=O)(O[H])O[P@@](=O)(O[H])OC([H])([H])[C@@]2([H])O[C@@]([H])([n+]3c([H])c([H])c([H])c(c3[H])C(=O)N([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@@]1([H])O[H])n1c([H])nc2c1nc(N([H])[H])n([H])c2=O	NCFRZZVNRVEQJK-NAJQWHGHSA-O		chebi:37007		pdbechem	NGD;	;formula	C21H28N7O15P2
chebi:93621				5-(2,5-dichlorophenyl)-N-(2,4-dimethylphenyl)-2-furancarboxamide		C19H15Cl2NO2	LGBJMRRTIMHUDO-UHFFFAOYSA-N	CC1=CC(=C(C=C1)NC(=O)C2=CC=C(O2)C3=C(C=CC(=C3)Cl)Cl)C	360.234	InChI=1S/C19H15Cl2NO2/c1-11-3-6-16(12(2)9-11)22-19(23)18-8-7-17(24-18)14-10-13(20)4-5-15(14)21/h3-10H,1-2H3,(H,22,23)				lincs	LSM-4082;	;formula	C19H15Cl2NO2
chebi:244418		chebi:4359	chebi:467325		dehydrocostus lactone		dehydrocostuslactone	230.30220	(3aR,6aS,9aS,9bR)-3,6,9-tris(methylidene)octahydroazuleno[4,5-b]furan-2,8(3H,4H)-dione	(-)-dehydrocostuslactone	NETSQGRTUNRXEO-XUXIUFHCSA-N	(3aR,6aS,9aS,9bR)-3,6,9-tris(methylene)octahydroazuleno[4,5-b]furan-2,8(3H,4H)-dione	(-)-dehydrocostus lactone	[H][C@@]12CCC(=C)[C@]1([H])[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C	C15H18O2	(3aS,6aR,9aR,9bS)-decahydro-3,6,9-tris(methylene)azuleno[4,5-b]furan-2(3H)-one	InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1		chebi:37581	chebi:37667		cas	477-43-0;	;kegg	C09387;	;formula	C15H18O2;	;beilstein	4733740;	;patent	CN102058579;	;pmid	10193198	12419922	21472220	6476889	23047249	14192430	9917276	19700217	15209353	15881118	19188481	21596031	8541643	19457452	21353686	9784148	22359572	17391667	19148545;	;knapsack	C00003245;	;reaxys	4733740
chebi:36891				diatomic iodine		I2				formula	I2
chebi:107038				6-chloro-N-(2-hydroxyphenyl)-3-pyridinesulfonamide		C1=CC=C(C(=C1)NS(=O)(=O)C2=CN=C(C=C2)Cl)O	C11H9ClN2O3S	ZXNVTQNRWSYAMZ-UHFFFAOYSA-N	284.720	InChI=1S/C11H9ClN2O3S/c12-11-6-5-8(7-13-11)18(16,17)14-9-3-1-2-4-10(9)15/h1-7,14-15H		chebi:35358		lincs	LSM-18392;	;formula	C11H9ClN2O3S
chebi:97269				(3S,6aS,8S,10aS)-8-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-hydroxy-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C26H40N4O5	WWAGOAOIMIOBRQ-LYCSZFELSA-N	CCCNC(=O)N1C[C@@H](COC[C@@H]2[C@@H]1CC[C@H](O2)CC(=O)N[C@@H]3CCN(C3)CC4=CC=CC=C4)O	InChI=1S/C26H40N4O5/c1-2-11-27-26(33)30-16-21(31)17-34-18-24-23(30)9-8-22(35-24)13-25(32)28-20-10-12-29(15-20)14-19-6-4-3-5-7-19/h3-7,20-24,31H,2,8-18H2,1H3,(H,27,33)(H,28,32)/t20-,21+,22+,23+,24-/m1/s1	488.621				lincs	LSM-8648;	;formula	C26H40N4O5
chebi:52724				PS-519		InChI=1S/C12H19NO4/c1-4-5-7-9-12(11(16)17-9,13-10(7)15)8(14)6(2)3/h6-9,14H,4-5H2,1-3H3,(H,13,15)/t7-,8+,9+,12-/m1/s1	KMXHEXRPYSXLRN-JDVQERKKSA-N	C12H19NO4	CCC[C@@H]1[C@@H]2OC(=O)[C@@]2(NC1=O)[C@@H](O)C(C)C	(1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione	241.28360		chebi:49043	chebi:24995		beilstein	8492768;	;formula	C12H19NO4
chebi:117694				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		InChI=1S/C28H45N5O6S/c1-20-15-33(21(2)18-34)28(35)24-14-23(30(4)5)11-12-25(24)39-22(3)10-8-9-13-38-26(20)16-32(7)40(36,37)27-17-31(6)19-29-27/h11-12,14,17,19-22,26,34H,8-10,13,15-16,18H2,1-7H3/t20-,21-,22-,26+/m1/s1	579.754	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C	UJYZNBPSVBHVBP-BILGYAHESA-N	C28H45N5O6S		chebi:24995		lincs	LSM-29143;	;formula	C28H45N5O6S
chebi:5514				Gnididin		C37H44O10	Gnididin	InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h10-19,23,25,27,29-32,38,41-42H,2,6-9,20H2,1,3-5H3/b11-10+,18-15+/t23-,25-,27+,29-,30+,31-,32-,33+,34-,35+,36+,37?/m1/s1	OBYWPUMYSJSSFH-GCWWINTLSA-N	CCCCC\\C=C\\C=C\\C(=O)O[C@@H]1[C@@H](C)[C@@]23OC4(O[C@H]([C@@H]2[C@@H]2O[C@]2(CO)[C@@H](O)[C@@]2(O)[C@H]3C=C(C)C2=O)[C@]1(O4)C(C)=C)c1ccccc1	648.741				cas	55306-11-1;	;kegg	C09096;	;knapsack	C00003431;	;formula	C37H44O10
chebi:130456				LSM-42005		CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4	GMPJODBFNFLBBI-SJBKTWHCSA-N	412.504	InChI=1S/C22H24N2O4S/c1-2-6-16-9-11-17(12-10-16)22-19-13-23(14-21(26)24(19)20(22)15-25)29(27,28)18-7-4-3-5-8-18/h2-12,19-20,22,25H,13-15H2,1H3/t19-,20-,22+/m1/s1	C22H24N2O4S				lincs	LSM-42005;	;formula	C22H24N2O4S
chebi:108660				1-[[(2S,3S)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C34H43N5O5	DNNIAXRFSGYFCB-ZTNZZFSWSA-N	InChI=1S/C34H43N5O5/c1-22-19-39(23(2)21-40)32(41)27-16-10-18-29(36-33(42)35-25-13-5-4-6-14-25)31(27)44-30(22)20-38(3)34(43)37-28-17-9-12-24-11-7-8-15-26(24)28/h7-12,15-18,22-23,25,30,40H,4-6,13-14,19-21H2,1-3H3,(H,37,43)(H2,35,36,42)/t22-,23-,30+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO	601.737				lincs	LSM-20059;	;formula	C34H43N5O5
chebi:118034				2-[(2R,3S,6S)-3-[[(4-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide		InChI=1S/C21H29FN4O4/c22-15-3-5-16(6-4-15)24-21(29)25-18-8-7-17(30-19(18)14-27)13-20(28)23-9-12-26-10-1-2-11-26/h3-8,17-19,27H,1-2,9-14H2,(H,23,28)(H2,24,25,29)/t17-,18+,19+/m1/s1	C21H29FN4O4	JFCILRCMDYZKAM-QYZOEREBSA-N	C1CCN(C1)CCNC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=C(C=C3)F	420.479				lincs	LSM-29483;	;formula	C21H29FN4O4
chebi:123384				1-(thiophen-2-ylmethyl)-3-thiophen-2-ylsulfonyl-2-pyrrolo[3,2-b]quinoxalinamine		C1=CC=C2C(=C1)N=C3C(=C(N(C3=N2)CC4=CC=CS4)N)S(=O)(=O)C5=CC=CS5	VPGCSZUTXPNTKT-UHFFFAOYSA-N	C19H14N4O2S3	InChI=1S/C19H14N4O2S3/c20-18-17(28(24,25)15-8-4-10-27-15)16-19(23(18)11-12-5-3-9-26-12)22-14-7-2-1-6-13(14)21-16/h1-10H,11,20H2	426.539				lincs	LSM-34826;	;formula	C19H14N4O2S3
chebi:64327				agmatidine(2+)		NC(=[NH2+])NCCCCNc1[nH+]c(=N)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	NHQSDCRALZPVAJ-HJQYOEGKSA-P	2-[(4-{[amino(iminio)methyl]amino}butyl)amino]-6-imino-3-(beta-D-ribofuranosyl)-3,6-dihydropyrimidin-1-ium	C14H27N7O4	357.40870	agmatidine dication	InChI=1S/C14H25N7O4/c15-9-3-6-21(12-11(24)10(23)8(7-22)25-12)14(20-9)19-5-2-1-4-18-13(16)17/h3,6,8,10-12,22-24H,1-2,4-5,7H2,(H2,15,19,20)(H4,16,17,18)/p+2/t8-,10-,11-,12-/m1/s1	agmatidine	agmatidinium(2+)		chebi:60251		pmid	20133752	20139989;	;formula	C14H27N7O4
chebi:34997				teicoplanin A2-4		C89H99Cl2N9O33	InChI=1S/C89H99Cl2N9O33/c1-4-34(2)9-7-5-6-8-10-61(109)95-69-75(114)72(111)59(32-102)130-88(69)133-79-56-26-41-27-57(79)127-53-18-14-39(24-48(53)91)78(132-87-68(93-35(3)104)74(113)71(110)58(31-101)129-87)70-85(122)99-67(86(123)124)46-29-43(106)30-55(128-89-77(116)76(115)73(112)60(33-103)131-89)62(46)45-23-38(13-15-50(45)107)64(82(119)100-70)97-84(121)66(41)98-83(120)65-40-21-42(105)28-44(22-40)125-54-25-37(12-16-51(54)108)63(92)81(118)94-49(80(117)96-65)20-36-11-17-52(126-56)47(90)19-36/h11-19,21-30,34,49,58-60,63-78,87-89,101-103,105-108,110-116H,4-10,20,31-33,92H2,1-3H3,(H,93,104)(H,94,118)(H,95,109)(H,96,117)(H,97,121)(H,98,120)(H,99,122)(H,100,119)(H,123,124)/t34?,49-,58-,59-,60-,63-,64-,65+,66-,67+,68-,69-,70+,71-,72-,73-,74-,75-,76+,77+,78-,87+,88+,89+/m1/s1	KSPOYQQCANXEDC-WNTLLCOUSA-N	Teicoplanin A2-4	34-O-[2-(acetamido)-2-deoxy-beta-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-{2-deoxy-2-[(8-methyl-1-oxodecyl)amino]-beta-D-glucopyranosyl}-42-O-alpha-D-mannopyranosylristomycin A aglycone	CCC(C)CCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl	1893.68500	34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-(2-deoxy-2-((8-methyl-1-oxodecyl)amino)-beta-D-glucopyranosyl)-42-O-alpha-D-mannopyranosylristomycin A aglycone	Teichomycin A2 factor 4		chebi:34994		cas	91032-37-0;	;kegg	C13610;	;reaxys	6261978;	;formula	C89H99Cl2N9O33
chebi:89087				cotinine N-oxide		Cotinine-N-oxide	CN1[C@@](CCC1=O)(C2=C[N+](=CC=C2)[O-])[H]	192.215	CIPULDKLIIVIER-VIFPVBQESA-N	InChI=1S/C10H12N2O2/c1-11-9(4-5-10(11)13)8-3-2-6-12(14)7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1	(5S)-1-methyl-5-(1-oxo-1lambda(5)-pyridin-3-yl)pyrrolidin-2-one	(-)-cotinine N-oxide	(S)-1-methyl-5-(3-pyridinyl)-2-Pyrrolidinone N-oxide	C10H12N2O2	(5S)-1-methyl-5-(1-oxido-3-pyridinyl)-2-pyrrolidinone	(S)-1-methyl-5-(1-oxido-3-pyridinyl)-2-Pyrrolidinone	3-[(2S)-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-olate		chebi:74223		hmdb	HMDB01411;	;formula	C10H12N2O2;	;cas	36508-80-2;	;metacyc	CPD-3185;	;pmid	24755743	24968308	21452992	19065315	23022114	20980010	20822672	15472033	1521032	27480511	19466395	1478978	23983622	17640086	20301889	15109883	23737496	25304849	3443673	16359169	20097626	23318728	26721601	8294547	4625531	21719221	25013964;	;reaxys	6479802
chebi:67084				phosphatidylcholine O-44:4		879.70805	C52H98NO7P	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	PC O-44:4	phosphatidylcholine(O-44:4)	PC(O-44:4)	GPCho(O-44:4)		chebi:68489		formula	C52H98NO7P
chebi:17675		chebi:22138	chebi:12775	chebi:10035		Watasenia luciferin		4-{8-benzyl-3-oxo-2-[4-(sulfooxy)benzyl]-3,7-dihydroimidazo[1,2-a]pyrazin-6-yl}phenyl hydrogen sulfate	Watasenia luciferin	watasemiluciferin	8-(phenylmethyl)-6-(4-sulfooxyphenyl)-2-[(4-sulfooxyphenyl)methyl]imidazo[1,2-a]-pyrazin-3(7H)-one	OS(=O)(=O)Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(OS(O)(=O)=O)cc2)cc1	InChI=1S/C26H21N3O9S2/c30-26-23(15-18-6-10-20(11-7-18)37-39(31,32)33)28-25-22(14-17-4-2-1-3-5-17)27-24(16-29(25)26)19-8-12-21(13-9-19)38-40(34,35)36/h1-13,16,27H,14-15H2,(H,31,32,33)(H,34,35,36)	PTGHKNQEZNRQKY-UHFFFAOYSA-N	C26H21N3O9S2	583.59176		chebi:37919		kegg	C02894;	;formula	C26H21N3O9S2
chebi:133319				10,11-dihydro-12-oxo-leukotriene B4(1-)		C20H31O4	12-oxo-(5S)-hydroxy-(6Z,8E,14Z)-icosatrienoate(1-)	AHHXLFNPCWCNQF-WWIKSGRJSA-M	InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-9,11,15,19,22H,2-5,10,12-14,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,15-11-/t19-/m1/s1	12-oxo-(5S)-hydroxy-(6Z,8E,14Z)-eicosatrienoate	335.459	C(C(CC/C=C/C=C\\[C@H](CCCC([O-])=O)O)=O)/C=C\\CCCCC		chebi:62937		formula	C20H31O4
chebi:52313				tetramethylrhodamine phalloidin		C60H70N12O13S2	1231.40000	2-[6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl]-5-[({(2R)-2-hydroxy-3-[(2S,3aS,6S,9S,18R,23R,26S,29S)-2-hydroxy-23-[(1S)-1-hydroxyethyl]-6,26-dimethyl-4,7,19,22,25,28,31-heptaoxo-1,2,3,3a,4,5,6,7,8,9,10,15,18,19-tetradecahydro-17H-18,9-(epiminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':5,6][1,5,8,11]thiatriazacyclopentadecino[15,14-b]indol-29-yl]-2-methylpropyl}carbamothioyl)amino]benzoate	ABOIXMVAWMJIMU-IZZNSDNCSA-N	InChI=1S/C60H70N12O13S2/c1-28-50(75)65-42-23-39-35-11-9-10-12-41(35)68-56(39)87-26-44(57(81)72-25-34(74)22-45(72)54(79)63-28)67-55(80)49(30(3)73)69-51(76)29(2)62-53(78)43(66-52(42)77)24-60(4,84)27-61-59(86)64-31-13-16-36(40(19-31)58(82)83)48-37-17-14-32(70(5)6)20-46(37)85-47-21-33(71(7)8)15-18-38(47)48/h9-21,28-30,34,42-45,49,68,73-74,84H,22-27H2,1-8H3,(H8,61,62,63,65,66,67,69,75,76,77,78,79,80,82,83,86)/t28-,29-,30-,34-,42-,43-,44-,45-,49+,60+/m0/s1	[H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CNC(=S)Nc1ccc(c(c1)C([O-])=O)-c1c3ccc(cc3oc3cc(ccc13)=[N+](C)C)N(C)C)C(=O)N[C@@H](C)C(=O)N[C@]([H])([C@H](C)O)C(=O)N2				formula	C60H70N12O13S2
chebi:98655				(2S,3S,3aR,9bR)-N-(2,3-dihydro-1H-inden-2-yl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C21H23N3O3/c25-11-16-15-10-24-17(6-3-7-18(24)26)19(15)23-20(16)21(27)22-14-8-12-4-1-2-5-13(12)9-14/h1-7,14-16,19-20,23,25H,8-11H2,(H,22,27)/t15-,16-,19+,20-/m0/s1	365.426	C21H23N3O3	C1[C@H]2[C@@H]([C@H](N[C@H]2C3=CC=CC(=O)N31)C(=O)NC4CC5=CC=CC=C5C4)CO	WRJPWVKEXURTAG-FEHORTKBSA-N		chebi:22475		lincs	LSM-10034;	;formula	C21H23N3O3
chebi:130981				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	C30H36F3N5O5	InChI=1S/C30H36F3N5O5/c1-17-13-38(18(2)16-39)28(40)24-12-23(34-29(41)35-27-19(3)36-43-20(27)4)10-11-25(24)42-26(17)15-37(5)14-21-6-8-22(9-7-21)30(31,32)33/h6-12,17-18,26,39H,13-16H2,1-5H3,(H2,34,35,41)/t17-,18+,26-/m0/s1	603.634	SUHQAMSFJCSMJM-DFXHWTJYSA-N				lincs	LSM-42529;	;formula	C30H36F3N5O5
chebi:117415				2-[(1S,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC(=CC=C5)F	C27H26F2N2O6S	InChI=1S/C27H26F2N2O6S/c28-17-4-7-21(8-5-17)38(34,35)31-19-6-9-24-22(11-19)23-12-20(36-25(15-32)27(23)37-24)13-26(33)30-14-16-2-1-3-18(29)10-16/h1-11,20,23,25,27,31-32H,12-15H2,(H,30,33)/t20-,23-,25-,27+/m0/s1	544.569	IOAZXSSJEHBWSP-WHTZKJIOSA-N		chebi:35358		lincs	LSM-28864;	;formula	C27H26F2N2O6S
chebi:72366				phosphatidylserine 26:1(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	phosphatidylserine(26:1)	PS 26:1	PS(26:1)	C32H59NO10P	648.7886		chebi:57262		formula	C32H59NO10P
chebi:87301				formylthiophene		alpha-formylthiophene	O=Cc1cccs1	2-thienylaldehyde	InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H	112.15000	C5H4OS	thiophene-2-carbaldehyde	CNUDBTRUORMMPA-UHFFFAOYSA-N		chebi:17478		cas	98-03-3;	;hmdb	HMDB29717;	;pmid	22396902;	;formula	C5H4OS;	;reaxys	105819
chebi:81538				Perfluorooctylsulfonyl fluoride		InChI=1S/C8F18O2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O	502.12100	C8F18O2S	BHFJBHMTEDLICO-UHFFFAOYSA-N				cas	307-35-7;	;kegg	C18143;	;formula	C8F18O2S
chebi:118079				2-[(2S,3R,6S)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		FSRWVHNAALREIT-OPRDCNLKSA-N	C12H19NO5	InChI=1S/C12H19NO5/c1-3-11(15)13-9-5-4-8(6-12(16)17-2)18-10(9)7-14/h4-5,8-10,14H,3,6-7H2,1-2H3,(H,13,15)/t8-,9-,10-/m1/s1	CCC(=O)N[C@@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)OC	257.283				lincs	LSM-29528;	;formula	C12H19NO5
chebi:31774				Lichenysin D		880.061	C42H71N8O12R	Lichenysin D	CCC(C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CC([*])OC1=O)C(C)C				kegg	C12265;	;formula	C42H71N8O12R
chebi:119447				LSM-30896		PMCUDQOGLWYNQY-BOSRLCDASA-N	InChI=1S/C31H36N2O5/c1-21-13-15-25(16-14-21)38-31(36)32(4)18-29-22(2)17-33(23(3)19-34)30(35)28-12-8-7-11-27(28)26-10-6-5-9-24(26)20-37-29/h5-16,22-23,29,34H,17-20H2,1-4H3/t22-,23-,29-/m0/s1	516.629	C31H36N2O5	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC4=CC=C(C=C4)C)[C@@H](C)CO		chebi:35618		lincs	LSM-30896;	;formula	C31H36N2O5
chebi:96084				LSM-7463		C25H32FN3O5S	PICQTSXUFYQQHP-PNCHPQGNSA-N	505.604	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)NC3=CC(=CC=C3)F)C)[C@H](C)CO	InChI=1S/C25H32FN3O5S/c1-5-7-19-10-11-24-22(12-19)34-23(17(2)14-29(18(3)16-30)35(24,32)33)15-28(4)25(31)27-21-9-6-8-20(26)13-21/h5-13,17-18,23,30H,14-16H2,1-4H3,(H,27,31)/t17-,18-,23+/m1/s1				lincs	LSM-7463;	;formula	C25H32FN3O5S
chebi:49311				alpha-humulene		InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3	FAMPSKZZVDUYOS-UHFFFAOYSA-N	2,6,6,9-tetramethylcycloundeca-1,4,8-triene	humula-1(11),4,8-triene	alpha-Humulen	[H]C1=C([H])C(C)(C)CC=C(C)CCC=C(C)C1	C15H24	204.35106		chebi:49289		formula	C15H24
chebi:111375				4-hydroxy-1-[1-oxo-2-(phenylmethoxycarbonylamino)propyl]-2-pyrrolidinecarboxylic acid		InChI=1S/C16H20N2O6/c1-10(14(20)18-8-12(19)7-13(18)15(21)22)17-16(23)24-9-11-5-3-2-4-6-11/h2-6,10,12-13,19H,7-9H2,1H3,(H,17,23)(H,21,22)	CC(C(=O)N1CC(CC1C(=O)O)O)NC(=O)OCC2=CC=CC=C2	C16H20N2O6	SKAZUZUAPBSAJR-UHFFFAOYSA-N	336.340		chebi:16670		lincs	LSM-22831;	;formula	C16H20N2O6
chebi:55492				carumonam(1-)		({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-({(2S,3S)-2-[(carbamoyloxy)methyl]-4-oxo-1-sulfoazetidin-3-yl}amino)-2-oxoethylidene]amino}oxy)acetate	NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC([O-])=O)\\c2csc(N)n2)C(=O)N1S(O)(=O)=O	465.39600	carumonam anion	C12H13N6O10S2	UIMOJFJSJSIGLV-JNHMLNOCSA-M	InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/p-1/b17-7-/t5-,8+/m1/s1		chebi:35757		formula	C12H13N6O10S2
chebi:62076				[3)-alpha-D-Rhap-(1->3)-[alpha-D-Fucp-(1->4)]-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->]n		600.56420	C24H40O17	[3)-alpha-D-Rha-(1-3)-[alpha-D-Fuc-(1-4)]-alpha-D-Rha-(1-2)-alpha-D-Rha-(1-]n	[3)-alpha-D-Rha-(1->3)-[alpha-D-Fuc-(1->4)]-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->]n				kegg	G11608;	;pmid	8932301;	;formula	C24H40O17
chebi:74248				keto-meromycolic acid		C81H158O4	CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCCC)C(O)=O	keto meromycolic acid	InChI=1S/C81H158O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-30-34-41-47-53-59-65-71-78(81(84)85)80(83)73-67-61-55-49-43-37-36-40-46-52-58-64-70-77-74-76(77)69-63-57-51-45-39-33-29-27-31-35-42-48-54-60-66-72-79(82)75(3)68-62-56-50-44-38-32-28-25-21-19-17-15-13-11-9-7-5-2/h75-78,80,83H,4-74H2,1-3H3,(H,84,85)	1196.11880	ketomeromycolic acid	2-{1-hydroxy-15-[2-(19-methyl-18-oxooctatriacontyl)cyclopropyl]pentadecyl}tetracosanoic acid	UABNIVVXQNTSRT-UHFFFAOYSA-N		chebi:25438		pmid	23727893;	;formula	C81H158O4
chebi:40688				5'-O-[(\{[2-(2-carboxy-4-methyl-1,3-thiazol-5-yl)ethoxy]phosphinato\}oxy)phosphinato]adenosine		C17H19N6O12P2S	InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-3/t8-,11-,12-,16-/m1/s1	593.37952	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])O[P@@]([O-])(=O)O[P@@]([O-])(=O)OC([H])([H])C([H])([H])c2sc(nc2C([H])([H])[H])C([O-])=O)[C@@]1([H])O[H])n1c([H])nc2c(nc([H])nc12)N([H])[H]	VGXBGQACJQRWLV-LKGUXBDMSA-K	ADENOSINE DIPHOSPHATE 5-(BETA-ETHYL)-4-METHYL-THIAZOLE-2-CARBOXYLIC ACID	5'-O-[({[2-(2-carboxylato-4-methyl-1,3-thiazol-5-yl)ethoxy]phosphinato}oxy)phosphinato]adenosine		chebi:48652		pdbechem	AHZ;	;formula	C17H19N6O12P2S
chebi:98219				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(1,3-thiazol-2-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-benzylpiperidin-1-yl)ethanone		XKLJDQDBSRSGED-WSOYEBOPSA-N	InChI=1S/C27H37N3O4S/c31-22-16-30(17-26-28-10-13-35-26)24-7-6-23(34-25(24)19-33-18-22)15-27(32)29-11-8-21(9-12-29)14-20-4-2-1-3-5-20/h1-5,10,13,21-25,31H,6-9,11-12,14-19H2/t22-,23+,24+,25-/m1/s1	499.667	C27H37N3O4S	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=NC=CS3)O)O[C@@H]1CC(=O)N4CCC(CC4)CC5=CC=CC=C5				lincs	LSM-9598;	;formula	C27H37N3O4S
chebi:72711				cis-trihomoaconitic acid		216.18800	OC(=O)CCCC\\C(=C\\C(O)=O)C(O)=O	NGULBISQWGMRGK-WAYWQWQTSA-N	(Z)-1,2,6-hex-1-enetricarboxylic acid	cis-(homo)3aconitic acid	InChI=1S/C9H12O6/c10-7(11)4-2-1-3-6(9(14)15)5-8(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)/b6-5-	(Z)-trihomoaconitic acid	(1Z)-hex-1-ene-1,2,6-tricarboxylic acid	C9H12O6		chebi:27093		reaxys	21144464;	;formula	C9H12O6;	;metacyc	CPD-319
chebi:87288				3-ethyl-1,5-octadiene		138.24990	C10H18	CCC=CCC(CC)C=C	3-ethylocta-1,5-diene	InChI=1S/C10H18/c1-4-7-8-9-10(5-2)6-3/h5,7-8,10H,2,4,6,9H2,1,3H3	DXYBMKOHVHUXNV-UHFFFAOYSA-N				reaxys	1720180;	;formula	C10H18
chebi:44255				4-methyl-3-(\{3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl\}oxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide		4-methyl-3-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide	4-METHYL-3-({3-[2-(METHYLAMINO)PYRIMIDIN-4-YL]PYRIDIN-2-YL}OXY)-N-[2-MORPHOLIN-4-YL-5-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE	564.55853	C29H27F3N6O3		chebi:22702		pdbechem	MR9;	;formula	C29H27F3N6O3
chebi:104203				2-(4-bromophenoxy)-1-[4-(1H-indol-3-ylmethyl)-1-piperazinyl]ethanone		WRAAMQSIINUQQB-UHFFFAOYSA-N	InChI=1S/C21H22BrN3O2/c22-17-5-7-18(8-6-17)27-15-21(26)25-11-9-24(10-12-25)14-16-13-23-20-4-2-1-3-19(16)20/h1-8,13,23H,9-12,14-15H2	C21H22BrN3O2	C1CN(CCN1CC2=CNC3=CC=CC=C32)C(=O)COC4=CC=C(C=C4)Br	428.323				lincs	LSM-15567;	;formula	C21H22BrN3O2
chebi:117072				3-pyridinecarboxylic acid (5-chloro-8-quinolinyl) ester		InChI=1S/C15H9ClN2O2/c16-12-5-6-13(14-11(12)4-2-8-18-14)20-15(19)10-3-1-7-17-9-10/h1-9H	C1=CC(=CN=C1)C(=O)OC2=C3C(=C(C=C2)Cl)C=CC=N3	284.698	C15H9ClN2O2	TZPKUYDXEWNSDK-UHFFFAOYSA-N				lincs	LSM-28519;	;formula	C15H9ClN2O2
chebi:76868				beta-D-Glcp-(1->3)-[alpha-D-Manp-(1->2)]-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpO[CH2]3NH2		3-aminopropyl beta-D-glucopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranoside	C39H69NO30	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCCCN)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O	InChI=1S/C39H69NO30/c1-10-16(46)29(27(57)37(60-10)67-30-19(49)13(7-43)61-34(26(30)56)59-4-2-3-40)66-38-28(58)31(20(50)14(8-44)64-38)68-39-33(70-36-25(55)23(53)18(48)12(6-42)63-36)32(21(51)15(9-45)65-39)69-35-24(54)22(52)17(47)11(5-41)62-35/h10-39,41-58H,2-9,40H2,1H3/t10-,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21+,22-,23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33-,34+,35-,36+,37-,38-,39-/m0/s1	beta-D-Glc-(1->3)-[alpha-D-Man-(1->2)]-beta-D-Man-(1->3)-beta-D-Man-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcO[CH2]3NH2	ZCKMDBIMEXZPOQ-PHKVKZOFSA-N	1031.95390	3-aminopropyl beta-D-glucosyl-(1->3)-[alpha-D-mannosyl-(1->2)]-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamosyl-(1->3)-beta-D-glucoside	3-aminopropyl O-(beta-D-glucopyranosyl)-(1->3)-[O-(alpha-D-mannopyransyl)-(1->2)]-O-(beta-D-mannopyranosyl)-(1->3)-O-(beta-D-mannopyranosyl)-(1->3)-O-(alpha-L-rhamnopyranosyl)-(1->3)-beta-D-glucopyranoside				pmid	24248772;	;formula	C39H69NO30
chebi:105800				(2-amino-5-methyl-3-thiophenyl)-thiophen-2-ylmethanone		CC1=CC(=C(S1)N)C(=O)C2=CC=CS2	VHAZJILCIAUTIA-UHFFFAOYSA-N	C10H9NOS2	223.317	InChI=1S/C10H9NOS2/c1-6-5-7(10(11)14-6)9(12)8-3-2-4-13-8/h2-5H,11H2,1H3		chebi:76224		lincs	LSM-17161;	;formula	C10H9NOS2
chebi:122485				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[4-oxanyl(oxo)methyl]amino]ethyl]-3-oxanyl]-4-pyridinecarboxamide		391.462	ZAWCCEHPCRSVNF-KSZLIROESA-N	InChI=1S/C20H29N3O5/c24-13-18-17(23-20(26)14-3-8-21-9-4-14)2-1-16(28-18)5-10-22-19(25)15-6-11-27-12-7-15/h3-4,8-9,15-18,24H,1-2,5-7,10-13H2,(H,22,25)(H,23,26)/t16-,17+,18-/m0/s1	C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)C2CCOCC2)CO)NC(=O)C3=CC=NC=C3	C20H29N3O5				lincs	LSM-33928;	;formula	C20H29N3O5
chebi:122267				N-cyclohexyl-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[[oxo(propylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		KRKFLLVHIFIBNR-PMPSAXMXSA-N	InChI=1S/C18H31N3O4/c1-2-10-19-18(24)21-15-9-8-14(25-16(15)12-22)11-17(23)20-13-6-4-3-5-7-13/h8-9,13-16,22H,2-7,10-12H2,1H3,(H,20,23)(H2,19,21,24)/t14-,15+,16+/m1/s1	CCCNC(=O)N[C@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NC2CCCCC2	353.457	C18H31N3O4				lincs	LSM-33710;	;formula	C18H31N3O4
chebi:79770				trans-2-(4-nitrophenyl)-3-phenyloxirane		InChI=1S/C14H11NO3/c16-15(17)12-8-6-11(7-9-12)14-13(18-14)10-4-2-1-3-5-10/h1-9,13-14H/t13-,14-/m0/s1	YUZKNYLREGXARL-KBPBESRZSA-N	trans- alpha,alpha'-Epoxy-4-nitrobibenzyl	trans-4-Nitrostilbene oxide	241.24200	[O-][N+](=O)c1ccc(cc1)[C@@H]1O[C@H]1c1ccccc1	C14H11NO3	(2S,3S)-2-(4-nitrophenyl)-3-phenyloxirane		chebi:32955		cas	14985-26-3;	;kegg	C15268;	;reaxys	1430416;	;formula	C14H11NO3;	;lipid_maps_instance	LMPK13090027
chebi:53622				sodium aurothiosulfate		Sodium gold thiosulfate	[Na+].[Na+].[Na+].O=S1(=O)O[Au-3]2(OS(=O)(=O)S2)S1	Gold sodium thiosulfate	AuNa3O6S4	FJCMCHNDCIYVST-UHFFFAOYSA-J	490.19200	InChI=1S/Au.3Na.2H2O3S2/c;;;;2*1-5(2,3)4/h;;;;2*(H2,1,2,3,4)/q4*+1;;/p-4	trisodium bis[sulfurothioic O,S-acidato(2-)-kappa(2)O,S]aurate(3-)				cas	15283-45-1;	;pmid	18837732	22847205	12786725	17343622	8807228	21480911	11068927	8706395	8807223	7720377	7774184	8187513	7701870	9285169;	;formula	AuNa3O6S4
chebi:116109				(4-chlorophenyl)-(5-hydroxy-2-methyl-4,6-dinitro-3-benzofuranyl)methanone		C16H9ClN2O7	HZSADKRNPPIODV-UHFFFAOYSA-N	CC1=C(C2=C(O1)C=C(C(=C2[N+](=O)[O-])O)[N+](=O)[O-])C(=O)C3=CC=C(C=C3)Cl	376.705	InChI=1S/C16H9ClN2O7/c1-7-12(15(20)8-2-4-9(17)5-3-8)13-11(26-7)6-10(18(22)23)16(21)14(13)19(24)25/h2-6,21H,1H3		chebi:76224		lincs	LSM-27565;	;formula	C16H9ClN2O7
chebi:46032		chebi:46030	chebi:33058		benzene-1,3,5-tricarboxylic acid		trimesitinic acid	trimesic acid	5-carboxyisophthalic acid	OC(=O)c1cc(cc(c1)C(O)=O)C(O)=O	InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)	benzene-1,3,5-tricarboxylic acid	C9H6O6	1,3,5-BENZENETRICARBOXYLIC ACID	trimesinic acid	QMKYBPDZANOJGF-UHFFFAOYSA-N	210.14034	1,3,5-tricarboxybenzene		chebi:27093	chebi:22723		wikipedia	Trimesic_acid;	;beilstein	2053080;	;pdbechem	TMM;	;gmelin	51147;	;formula	210.14034	C9H6O6;	;cas	554-95-0;	;drugbank	DB08632;	;pmid	24399224	21727049	23944842;	;reaxys	2053080
chebi:116158				N-(2-carbamoylphenyl)-4-ethyl-5-methyl-3-thiophenecarboxamide		InChI=1S/C15H16N2O2S/c1-3-10-9(2)20-8-12(10)15(19)17-13-7-5-4-6-11(13)14(16)18/h4-8H,3H2,1-2H3,(H2,16,18)(H,17,19)	C15H16N2O2S	LGZNBPWXFGDHNY-UHFFFAOYSA-N	CCC1=C(SC=C1C(=O)NC2=CC=CC=C2C(=O)N)C	288.366				lincs	LSM-27614;	;formula	C15H16N2O2S
chebi:122669				2,2,2-trifluoro-N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C20H30F3N3O5S	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C20H30F3N3O5S/c1-13-9-25(3)14(2)11-31-17-8-15(24-32(28,29)12-20(21,22)23)6-7-16(17)19(27)26(4)10-18(13)30-5/h6-8,13-14,18,24H,9-12H2,1-5H3/t13-,14+,18+/m1/s1	481.531	PLIZPBUQBLYJFD-GLJUWKHASA-N		chebi:24995		lincs	LSM-34112;	;formula	C20H30F3N3O5S
chebi:114191				3-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione		InChI=1S/C23H25N5O3/c1-31-19-9-5-4-8-18(19)27-13-10-26(11-14-27)12-15-28-22(29)21-20(25-23(28)30)16-6-2-3-7-17(16)24-21/h2-9,24H,10-15H2,1H3,(H,25,30)	AQASGOHUMGAWJJ-UHFFFAOYSA-N	COC1=CC=CC=C1N2CCN(CC2)CCN3C(=O)C4=C(C5=CC=CC=C5N4)NC3=O	C23H25N5O3	419.477				lincs	LSM-25640;	;formula	C23H25N5O3
chebi:75862				alpha-D-rhamnofuranose		C[C@@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@H]1O	InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6+/m1/s1	164.15650	6-deoxy-alpha-D-mannofuranose	AFNUZVCFKQUDBJ-DVKNGEFBSA-N	C6H12O5		chebi:76039		formula	C6H12O5
chebi:29115				5-hydroxyuracil		InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)	128.08624	Isobarbituric acid	C4H4N2O3	Dihydropyrimidine-2,4,5(3H)-trione	5-hydroxypyrimidine-2,4(1H,3H)-dione	OFJNVANOCZHTMW-UHFFFAOYSA-N	Oc1c[nH]c(=O)[nH]c1=O				cas	496-76-4;	;formula	C4H4N2O3
chebi:87532				1-iodotetradecane		myristyl iodide	FHQCFGPKNSSISL-UHFFFAOYSA-N	CCCCCCCCCCCCCCI	324.28450	InChI=1S/C14H29I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-14H2,1H3	tetradecyl iodide	C14H29I	1-iodotetradecane				cas	19218-94-1;	;reaxys	1742641;	;formula	C14H29I
chebi:94481				(3R)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione		C1CC(=O)NC(=O)[C@@H]1N2CC3=C(C2=O)C=CC=C3N	C13H13N3O3	259.261	GOTYRUGSSMKFNF-SNVBAGLBSA-N	InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)/t10-/m1/s1				lincs	LSM-5237;	;formula	C13H13N3O3
chebi:74014		chebi:74022		16-carboxy-17,18,19,20-tetranor-leukotriene E3		(5Z,7E,9E,11R,12S)-11-(L-cystein-S-yl)-12-hydroxyhexadeca-5,7,9-trienedioic acid	N[C@@H](CS[C@H](\\C=C\\C=C\\C=C/CCCC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O	LDJCPGIDJQSRGG-XFJBKEMKSA-N	415.50100	16-carboxy-tetranor-leukotriene E3	16-carboxy-14,15-dihydro-17,18,19,20-tetranor-LTE4	15-carboxy-14,15-dihydro-16,17,18,19,20-pentanor-leukotriene E4	InChI=1S/C19H29NO7S/c20-14(19(26)27)13-28-16(15(21)9-8-12-18(24)25)10-6-4-2-1-3-5-7-11-17(22)23/h1-4,6,10,14-16,21H,5,7-9,11-13,20H2,(H,22,23)(H,24,25)(H,26,27)/b3-1-,4-2+,10-6+/t14-,15-,16+/m0/s1	16-carboxy-17,18,19,20-tetranor-LTE3	16-carboxy-14,15-dihydro-17,18,19,20-tetranor-leukotriene E4	16-carboxy-tetranor-LTE3	(5Z,7E,9E,11R,12S)-11-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-12-hydroxyhexadeca-5,7,9-trienedioic acid	C19H29NO7S		chebi:27532	chebi:83822	chebi:27093	chebi:35681	chebi:23899		cas	122069-63-0;	;reaxys	4577467;	;formula	C19H29NO7S;	;pmid	2174886	2558763	7663693
chebi:80955				Eudistomin C		XHYJPORPMFTSBP-YGRLFVJLSA-N	N[C@@H]1CSCON2CCc3c([nH]c4cc(Br)c(O)cc34)[C@H]12	370.26500	C14H16BrN3O2S	InChI=1S/C14H16BrN3O2S/c15-9-4-11-8(3-12(9)19)7-1-2-18-14(13(7)17-11)10(16)5-21-6-20-18/h3-4,10,14,17,19H,1-2,5-6,16H2/t10-,14+/m1/s1				cas	88704-50-1;	;kegg	C17167;	;formula	C14H16BrN3O2S
chebi:123398				2-(4-methylcyclohexylidene)-2-[4-(2-oxo-1-benzopyran-3-yl)-2-thiazolyl]acetonitrile		362.447	C21H18N2O2S	InChI=1S/C21H18N2O2S/c1-13-6-8-14(9-7-13)17(11-22)20-23-18(12-26-20)16-10-15-4-2-3-5-19(15)25-21(16)24/h2-5,10,12-13H,6-9H2,1H3/b17-14-	GUOSVWHMHFUXPT-VKAVYKQESA-N	CC1CC/C(=C(/C#N)\\C2=NC(=CS2)C3=CC4=CC=CC=C4OC3=O)/CC1		chebi:37668		lincs	LSM-34840;	;formula	C21H18N2O2S
chebi:120552				2-(4-fluorophenyl)-1-indolizinecarboxylic acid ethyl ester		CCOC(=O)C1=C2C=CC=CN2C=C1C3=CC=C(C=C3)F	LBZIZFQFNSAYKL-UHFFFAOYSA-N	C17H14FNO2	283.298	InChI=1S/C17H14FNO2/c1-2-21-17(20)16-14(12-6-8-13(18)9-7-12)11-19-10-4-3-5-15(16)19/h3-11H,2H2,1H3				lincs	LSM-31995;	;formula	C17H14FNO2
chebi:122730				N-[(4S,7S,8R)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		511.586	C28H34FN3O5	UYGLFTDABBDOCR-RPPIVITFSA-N	InChI=1S/C28H34FN3O5/c1-17-14-32(28(35)21-7-5-6-8-23(21)29)18(2)16-37-24-12-11-20(30-26(33)19-9-10-19)13-22(24)27(34)31(3)15-25(17)36-4/h5-8,11-13,17-19,25H,9-10,14-16H2,1-4H3,(H,30,33)/t17-,18-,25-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4F		chebi:24995		lincs	LSM-34173;	;formula	C28H34FN3O5
chebi:22729				benzoquinones				chebi:36141		
chebi:8927				S-(2,4-dinitrophenyl)glutathione		L-gamma-glutamyl-S-(2,4-dinitrophenyl)-L-cysteinylglycine	InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1	FXEUKVKGTKDDIQ-UWVGGRQHSA-N	N[C@@H](CCC(=O)N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O	S-(2,4-Dinitrophenyl)glutathione	473.41500	DNP-S-glutathione	dinitrophenyl-S-glutathione	C16H19N5O10S				cas	26289-39-4;	;pdbechem	GDN;	;kegg	C11175;	;formula	C16H19N5O10S;	;beilstein	2033318;	;pmid	23272261	20719938	20846144	10366541	22925079	1484101	19299525	22453052	2420897	7581009
chebi:102626				(4R,7R,8R)-N-(3,5-dimethyl-4-isoxazolyl)-14-[[(3-fluoroanilino)-oxomethyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		596.651	DJGRJRLVSKCCNZ-KABRZNFWSA-N	InChI=1S/C30H37FN6O6/c1-17-14-37(30(40)34-27-19(3)35-43-20(27)4)18(2)16-42-25-11-10-23(13-24(25)28(38)36(5)15-26(17)41-6)33-29(39)32-22-9-7-8-21(31)12-22/h7-13,17-18,26H,14-16H2,1-6H3,(H,34,40)(H2,32,33,39)/t17-,18-,26+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C	C30H37FN6O6		chebi:24995		lincs	LSM-13973;	;formula	C30H37FN6O6
chebi:53092				1,3-diisopropylcarbodiimide		N,N'-Diisopropylcarbodiimide	diisopropylmethanediimine	CC(C)N=C=NC(C)C	di(propan-2-yl)methanediimine	N,N'-Methanetetraylbis(1-methylethylamine)	BDNKZNFMNDZQMI-UHFFFAOYSA-N	dipropan-2-ylmethanediimine	DIC	N,N-Diisopropylcarbodiimide	1,3-Diisopropylcarbodiimide	Diisopropylcarbodiimide	N,N'-Methanetetraylbis-2-propanamine	DIPCDI	InChI=1S/C7H14N2/c1-6(2)8-5-9-7(3)4/h6-7H,1-4H3	126.19950	C7H14N2		chebi:53091		wikipedia	N\,N'-Diisopropylcarbodiimide;	;beilstein	878281;	;formula	C7H14N2;	;gmelin	101400;	;cas	693-13-0;	;reaxys	878281;	;pmid	7696839	11695648	22060820	18784767	10037325	1304883	9598300	12176098	19656543	12568919	8200738	9230479	15926813	17096580	16995713
chebi:114431				6-[2-amino-5-(4-methoxyphenoxy)-1H-pyrimidin-6-ylidene]-3-(2-methylprop-2-enoxy)-1-cyclohexa-2,4-dienone		CC(=C)COC1=CC(=O)C(=C2C(=CN=C(N2)N)OC3=CC=C(C=C3)OC)C=C1	InChI=1S/C21H21N3O4/c1-13(2)12-27-16-8-9-17(18(25)10-16)20-19(11-23-21(22)24-20)28-15-6-4-14(26-3)5-7-15/h4-11H,1,12H2,2-3H3,(H3,22,23,24)	379.410	C21H21N3O4	OZSAUDUATAHMPX-UHFFFAOYSA-N				lincs	LSM-25892;	;formula	C21H21N3O4
chebi:87321				N-methylacetamide		N-methylacetamide	CNC(C)=O	N-Acetyl-N-methylamine	OHLUUHNLEMFGTQ-UHFFFAOYSA-N	C3H7NO	Monomethylacetamide	InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)	Acetylmethylamine	73.09380		chebi:29347	chebi:22160		cas	79-16-3;	;reaxys	1071255;	;formula	C3H7NO;	;pmid	25581333
chebi:85777				Cer(42:1)				chebi:17761		
chebi:91696				2-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione		CC1(CC(=O)C(C(=O)C1)C2C3=CC=CC=C3OC4=C2C(=O)CC(C4)(C)C)C	InChI=1S/C23H26O4/c1-22(2)9-14(24)20(15(25)10-22)19-13-7-5-6-8-17(13)27-18-12-23(3,4)11-16(26)21(18)19/h5-8,19-20H,9-12H2,1-4H3	366.451	XQDXIHYKAGHZRX-UHFFFAOYSA-N	C23H26O4				lincs	LSM-1543;	;formula	C23H26O4
chebi:271685				ethyltrimethylammonium		Trimethylethylammonium	CC[N+](C)(C)C	C5H14N	InChI=1S/C5H14N/c1-5-6(2,3)4/h5H2,1-4H3/q+1	TMEA	ethyltrimethylammonium cation	YOMFVLRTMZWACQ-UHFFFAOYSA-N	N,N,N-trimethylethanaminium	88.17140	ethyltrimethylammonium	ethyltrimethylammonium ion	Ethyltrimethylammonium		chebi:35267		beilstein	1733271;	;cas	15302-88-2;	;pmid	15149650;	;formula	C5H14N
chebi:119560				1-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		C30H37N3O7S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@H](C)CO	ZMKYSZODYJXXSG-GTNJKRJXSA-N	583.698	InChI=1S/C30H37N3O7S/c1-20-17-33(21(2)19-34)41(36,37)29-14-13-22(25-11-6-7-12-26(25)39-5)15-27(29)40-28(20)18-32(3)30(35)31-23-9-8-10-24(16-23)38-4/h6-16,20-21,28,34H,17-19H2,1-5H3,(H,31,35)/t20-,21+,28-/m0/s1				lincs	LSM-31007;	;formula	C30H37N3O7S
chebi:108368				2-(methylthio)-6-(phenylmethyl)-1H-pyrimidin-4-one		FQRCZXHZAKAIFX-UHFFFAOYSA-N	C12H12N2OS	InChI=1S/C12H12N2OS/c1-16-12-13-10(8-11(15)14-12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14,15)	232.303	CSC1=NC(=O)C=C(N1)CC2=CC=CC=C2		chebi:35683		lincs	LSM-19744;	;formula	C12H12N2OS
chebi:99204				LSM-10583		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CSC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	C30H35N3O5S2	581.749	InChI=1S/C30H35N3O5S2/c1-20-15-33(21(2)17-34)30(35)29-28(25-11-7-8-12-26(25)32(29)4)24-10-6-5-9-22(24)18-38-27(20)16-31(3)40(36,37)23-13-14-39-19-23/h5-14,19-21,27,34H,15-18H2,1-4H3/t20-,21-,27+/m1/s1	XFTZCOPLMXQWPM-GNMOFYLKSA-N		chebi:46867		lincs	LSM-10583;	;formula	C30H35N3O5S2
chebi:128170				[(3aS,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-oxanyl)methanone		C1CN([C@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC(=CC=C4)F)CO)C(=O)C5CCOCC5	410.482	C24H27FN2O3	InChI=1S/C24H27FN2O3/c25-18-3-1-2-16(12-18)17-4-5-21-20(13-17)23-19(22(14-28)26-21)6-9-27(23)24(29)15-7-10-30-11-8-15/h1-5,12-13,15,19,22-23,26,28H,6-11,14H2/t19-,22-,23-/m0/s1	MWKSBEGZIHONLC-VJBMBRPKSA-N				lincs	LSM-39725;	;formula	C24H27FN2O3
chebi:120681				4-[(1,2-dimethyl-5-indolyl)methylamino]-4-oxobutanoic acid		C15H18N2O3	274.316	CC1=CC2=C(N1C)C=CC(=C2)CNC(=O)CCC(=O)O	WTNNBQZMKLUJTA-UHFFFAOYSA-N	InChI=1S/C15H18N2O3/c1-10-7-12-8-11(3-4-13(12)17(10)2)9-16-14(18)5-6-15(19)20/h3-4,7-8H,5-6,9H2,1-2H3,(H,16,18)(H,19,20)				lincs	LSM-32123;	;formula	C15H18N2O3
chebi:58047				thiomorpholine-3-carboxylic acid zwitterion		[O-]C(=O)C1CSCC[NH2+]1	InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)	thiomorpholin-4-ium-3-carboxylate	147.19500	JOKIQGQOKXGHDV-UHFFFAOYSA-N	C5H9NO2S				formula	C5H9NO2S
chebi:74134				(17Z)-hexacosenoyl-CoA(4-)		JVXVVYLDZADSQX-UNLUTKPOSA-J	1140.16100	C47H80N7O17P3S	ximenoyl-CoA(4-)	CCCCCCCC\\C=C/CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	17cis-hexacosenoyl-CoA(4-)	5'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(17Z)-hexacos-15-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	17Z-C26:1-CoA(4-)	InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h11-12,34-36,40-42,46,57-58H,4-10,13-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/b12-11-/t36-,40-,41-,42+,46-/m1/s1	(17Z)-hexacosenoyl-CoA	ximenoyl-coenzyme A(4-)	(Z)-hexacos-17-enoyl-coenzyme A(4-)		chebi:74161		formula	C47H80N7O17P3S
chebi:127332				(4S,7R)-7-(2-methylpropyl)-4-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		InChI=1S/C20H28N4O2/c1-15(2)10-18-13-26-14-19-12-24(23-22-19)9-8-17(20(25)21-18)11-16-6-4-3-5-7-16/h3-7,12,15,17-18H,8-11,13-14H2,1-2H3,(H,21,25)/t17-,18-/m1/s1	C20H28N4O2	PJFGCUVPYCUKFQ-QZTJIDSGSA-N	CC(C)C[C@@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=CC=C3)N=N2	356.463		chebi:24995		lincs	LSM-38891;	;formula	C20H28N4O2
chebi:107472				5-bromo-N-[[3-(4-fluorophenyl)-1-phenyl-4-pyrazolyl]methylideneamino]-2-furancarboxamide		C21H14BrFN4O2	C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)F)C=NNC(=O)C4=CC=C(O4)Br	453.264	JDRYSMXWTTZHLO-UHFFFAOYSA-N	InChI=1S/C21H14BrFN4O2/c22-19-11-10-18(29-19)21(28)25-24-12-15-13-27(17-4-2-1-3-5-17)26-20(15)14-6-8-16(23)9-7-14/h1-13H,(H,25,28)				lincs	LSM-18827;	;formula	C21H14BrFN4O2
chebi:106419				1-(4-chlorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C24H31ClN4O4/c1-15-12-26-16(2)14-33-21-10-9-19(11-20(21)23(30)29(3)13-22(15)32-4)28-24(31)27-18-7-5-17(25)6-8-18/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22-/m0/s1	XXTDQFHOFKGJNQ-DMPWYTOCSA-N	474.981	C24H31ClN4O4	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-17778;	;formula	C24H31ClN4O4
chebi:86876				lignin cw compound-3070		HLMKHZHLATZBPY-VMPITWQZSA-N	416.147117728	C22H24O8	InChI=1S/C22H24O8/c1-4-28-20(25)8-5-13-9-17(27-3)22-18(10-13)29-21(19(12-23)30-22)14-6-7-15(24)16(11-14)26-2/h5-11,19,21,23-24H,4,12H2,1-3H3/b8-5+	CCOC(\\C=C\\C1=CC(=C2C(=C1)OC(C=3C=CC(=C(C3)OC)O)C(CO)O2)OC)=O				formula	C22H24O8
chebi:47282				(2R)-1-\{4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy\}-3-(dimethylamino)propan-2-ol		(2R)-1-(4-{[5-bromo-4-(phenylamino)pyrimidin-2-yl]amino}phenoxy)-3-(dimethylamino)propan-2-ol	C21H24BrN5O2	458.35176	[H]O[C@@]([H])(C([H])([H])Oc1c([H])c([H])c(N([H])c2nc([H])c(Br)c(n2)N([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]	(2R)-1-{4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy}-3-(dimethylamino)propan-2-ol	InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m1/s1	MEIJADBULOETOV-QGZVFWFLSA-N				pdbechem	BYP;	;formula	C21H24BrN5O2
chebi:102358				LSM-13710		InChI=1S/C31H34F3N3O4/c1-20-16-37(21(2)18-38)29(39)25-13-7-6-12-24(25)23-11-5-4-10-22(23)19-41-28(20)17-36(3)30(40)35-27-15-9-8-14-26(27)31(32,33)34/h4-15,20-21,28,38H,16-19H2,1-3H3,(H,35,40)/t20-,21-,28+/m1/s1	AAENOGRDWGDRJO-CJYOKPGZSA-N	569.616	C31H34F3N3O4	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=CC=C4C(F)(F)F)[C@H](C)CO				lincs	LSM-13710;	;formula	C31H34F3N3O4
chebi:4450				desmopressin		1-{[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-D-arginylglycinamide	desmopressine	desmopressin	desmopresina	NC(=N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O	desmopressinum	InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29+,30+,31+,32+,33+,34+/m1/s1	1-(3-mercaptopropionic acid)-8-D-arginine-vasopressin	1-desamino-8-D-arginine vasopressin	1069.21700	NFLWUMRGJYTJIN-PNIOQBSNSA-N	1-deamino-8-D-arginine vasopressin	DDAVP	C46H64N14O12S2		chebi:24533		beilstein	4651966;	;drugbank	DB00035;	;kegg	C06944	D00291;	;formula	C46H64N14O12S2;	;cas	16679-58-6
chebi:38259		chebi:14185	chebi:29576		divinyl chlorophyllide a		IQLDSMIBDORHSF-NYABAGMLSA-L	C35H32MgN4O5	COC(=O)[C@H]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1[C@@H](CCC(O)=O)[C@H](C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61	Divinyl chlorophyllide a	612.95700	InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,17,21,31H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/t17-,21-,31+;/m0./s1	{3-[(3S,4S,21R)-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9,14-divinylphorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium	{3-[(3S,4S,21R)-9,14-diethenyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium		chebi:36244	chebi:25248		beilstein	9984505;	;kegg	C11832;	;formula	C35H32MgN4O5
chebi:94478				3-amino-4-(2-aminoanilino)-1-benzopyran-2-one		C15H13N3O2	InChI=1S/C15H13N3O2/c16-10-6-2-3-7-11(10)18-14-9-5-1-4-8-12(9)20-15(19)13(14)17/h1-8,18H,16-17H2	267.283	SBLLLSCPLKMMJO-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=C(C(=O)O2)N)NC3=CC=CC=C3N				lincs	LSM-5232;	;formula	C15H13N3O2
chebi:103702				(2R)-2-[(4R,5S)-8-(1-cyclopentenyl)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C26H40N2O5S	492.673	WLSSZJWPMNLWIC-UMEGOILYSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)CC4CCOCC4)[C@H](C)CO	InChI=1S/C26H40N2O5S/c1-19-15-28(20(2)18-29)34(30,31)26-9-8-23(22-6-4-5-7-22)14-24(26)33-25(19)17-27(3)16-21-10-12-32-13-11-21/h6,8-9,14,19-21,25,29H,4-5,7,10-13,15-18H2,1-3H3/t19-,20-,25-/m1/s1		chebi:35618		lincs	LSM-15046;	;formula	C26H40N2O5S
chebi:39450				trans-undec-2-enoic acid		(2E)-undec-2-enoic acid	trans-2-undecenoic acid	C11H20O2	184.27530	InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/b10-9+	(2E)-2-undecenoic acid	IGBBVTAVILYDIO-MDZDMXLPSA-N	CCCCCCCC\\C=C\\C(O)=O		chebi:39449		beilstein	1722519;	;cas	15790-94-0;	;reaxys	1722519;	;formula	C11H20O2;	;lipid_maps_instance	LMFA01030034
chebi:100360				1-[(4R,7R,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		C28H37FN4O5	InChI=1S/C28H37FN4O5/c1-6-13-30-28(36)31-20-11-12-24-22(14-20)26(34)32(4)16-25(37-5)18(2)15-33(19(3)17-38-24)27(35)21-9-7-8-10-23(21)29/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H2,30,31,36)/t18-,19-,25-/m1/s1	528.617	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C	IESMZGXEKVWDTA-MPCDZSKCSA-N		chebi:24995		lincs	LSM-11735;	;formula	C28H37FN4O5
chebi:72304				globostellatic acid B		556.73000	C33H48O7	InChI=1S/C33H48O7/c1-20(24(39-9)13-16-30(4,5)38)11-10-12-21(2)28-23(35)19-26-31(6)18-15-27(40-22(3)34)33(8,29(36)37)25(31)14-17-32(26,28)7/h10-13,16,24-27,38H,14-15,17-19H2,1-9H3,(H,36,37)/b12-10+,16-13+,20-11+,28-21+/t24?,25-,26+,27-,31+,32+,33-/m1/s1	[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\\C3=C(C)/C=C/C=C(\\C)C(OC)\\C=C\\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C(O)=O	MBQOCAYHVGZDCH-HGJCQRRPSA-N	(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-(acetyloxy)-3-[(3E,5E,8E)-10-hydroxy-7-methoxy-6,10-dimethylundeca-3,5,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid		chebi:47622	chebi:25698	chebi:51689	chebi:35871		formula	C33H48O7
chebi:58820				lavandulyl diphosphate(3-)		5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl diphosphate	311.18530	LHLLBECTIHFNGQ-UHFFFAOYSA-K	({[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl] phosphonato}oxy)phosphonate	C10H17O7P2	InChI=1S/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/p-3	lavandulyl diphosphate	CC(=C)C(COP([O-])(=O)OP([O-])([O-])=O)CC=C(C)C				formula	C10H17O7P2
chebi:31606				Ferrotrenine		Ferrotrenine	2C6H10NO3.2H2O.Fe				cas	15339-50-1;	;kegg	D01623;	;formula	2C6H10NO3.2H2O.Fe
chebi:65844				1S,4R,6R-1,4-endoperoxy-bisabola-2,10-diene		(1S,4R,7R)-5-methyl-7-[(2S)-6-methylhept-5-en-2-yl]-2,3-dioxabicyclo[2.2.2]oct-5-ene	236.34990	InChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-14-12(4)8-15(13)17-16-14/h6,8,11,13-15H,5,7,9H2,1-4H3/t11-,13+,14+,15+/m0/s1	C15H24O2	LJPSCRDRIZSODI-ZGKBOVNRSA-N	[H][C@@]1(C[C@H]2OO[C@@H]1C=C2C)[C@@H](C)CCC=C(C)C		chebi:25702		reaxys	7746152;	;formula	C15H24O2;	;pmid	10836741	17252501
chebi:45225				(6R)-6-(\{[1-(3-hydroxypropyl)-1,7-dihydroquinolin-7-yl]oxy\}methyl)-1-(4-\{3-[(2-methoxybenzyl)oxy]propoxy\}phenyl)piperazin-2-one		[H]OC([H])([H])C([H])([H])C([H])([H])N1C([H])=C([H])C([H])=C2C([H])=C([H])C(OC([H])([H])[C@]3([H])N(C(=O)C([H])([H])N([H])C3([H])[H])c3c([H])c([H])c(OC([H])([H])C([H])([H])C([H])([H])OC([H])([H])c4c([H])c([H])c([H])c([H])c4OC([H])([H])[H])c([H])c3[H])=C([H])[C@@]12[H]	InChI=1S/C34H41N3O6/c1-40-33-9-3-2-7-27(33)24-41-19-6-20-42-30-14-11-28(12-15-30)37-29(22-35-23-34(37)39)25-43-31-13-10-26-8-4-16-36(17-5-18-38)32(26)21-31/h2-4,7-16,21,29,32,35,38H,5-6,17-20,22-25H2,1H3/t29-,32-/m1/s1	587.70596	(6R)-6-({[(8aR)-1-(3-hydroxypropyl)-1,8a-dihydroquinolin-7-yl]oxy}methyl)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)piperazin-2-one	BSWXEYZBVSQHOV-QLWXXVCSSA-N	(6R)-6-({[1-(3-hydroxypropyl)-1,7-dihydroquinolin-7-yl]oxy}methyl)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)piperazin-2-one	C34H41N3O6				pdbechem	PZ1;	;formula	C34H41N3O6
chebi:126766				2-[(3S,6aS,8R,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-morpholinyl)ethanone		InChI=1S/C22H29FN2O6/c23-18-4-2-1-3-17(18)22(28)25-12-15(26)13-30-14-20-19(25)6-5-16(31-20)11-21(27)24-7-9-29-10-8-24/h1-4,15-16,19-20,26H,5-14H2/t15-,16+,19-,20+/m0/s1	C22H29FN2O6	C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@H]1CC(=O)N4CCOCC4	RQXRWTHAFLVOKQ-ACZWYYKOSA-N	436.475				lincs	LSM-38329;	;formula	C22H29FN2O6
chebi:27703		chebi:5248	chebi:21179		beta-GalNAc-(1->4)-[alpha-NeuGc-(2->8)-NeuGc-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer		GalNAc-beta1->4(NeuGc-alpha2->8NeuGc2->3)Gal-beta1->4Glc-beta1->1'Cer	C61H103N4O36R	GalNAc-beta1->4(NeuGc-alpha2->8NeuGc2->3)LacCer	1468.478	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O		chebi:36541		kegg	C06302;	;formula	C61H103N4O36R
chebi:129125				(8R,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		464.576	CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4F	C27H33FN4O2	InChI=1S/C27H33FN4O2/c1-30(2)15-7-8-20-11-13-21(14-12-20)26-24-18-31(16-5-6-17-32(24)25(26)19-33)27(34)29-23-10-4-3-9-22(23)28/h3-4,9-14,24-26,33H,5-6,15-19H2,1-2H3,(H,29,34)/t24-,25+,26-/m0/s1	UHSGINZYOHEQBA-NXCFDTQHSA-N				lincs	LSM-40676;	;formula	C27H33FN4O2
chebi:99183				2-[(3S,6aS,8S,10aS)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-chlorophenyl)methyl]acetamide		C1C[C@H]2[C@@H](COC[C@H](CN2CC3=C(C=CC(=C3)F)F)O)O[C@@H]1CC(=O)NCC4=CC=C(C=C4)Cl	InChI=1S/C25H29ClF2N2O4/c26-18-3-1-16(2-4-18)11-29-25(32)10-21-6-8-23-24(34-21)15-33-14-20(31)13-30(23)12-17-9-19(27)5-7-22(17)28/h1-5,7,9,20-21,23-24,31H,6,8,10-15H2,(H,29,32)/t20-,21-,23-,24+/m0/s1	C25H29ClF2N2O4	VYCGBAYEGCCJIH-HIGZBPRKSA-N	494.959				lincs	LSM-10562;	;formula	C25H29ClF2N2O4
chebi:80643				2-Propylsuccinic acid		QLTZBYGZXPKHLF-UHFFFAOYSA-N	C7H12O4	160.16780	InChI=1S/C7H12O4/c1-2-3-5(7(10)11)4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)	2-PSA	CCCC(CC(O)=O)C(O)=O		chebi:35692		kegg	C16657;	;formula	C7H12O4
chebi:27743		chebi:18434	chebi:6		(+)-2,3-dienoyl fatty acyl thioester		C4H3OSR	(+)-2,3-Dienoyl fatty acyl thioesters	[*]SC(=O)C=C=C	99.13100	(+)-2,3-dienoyl fatty acyl thioesters		chebi:51277		kegg	C04347;	;formula	C4H3OSR
chebi:123252				3,4-dimethyl-N-[sulfanylidene-[2-(trifluoromethyl)anilino]methyl]benzamide		CC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=CC=C2C(F)(F)F)C	352.376	C17H15F3N2OS	SEZGQWZDAFYNQP-UHFFFAOYSA-N	InChI=1S/C17H15F3N2OS/c1-10-7-8-12(9-11(10)2)15(23)22-16(24)21-14-6-4-3-5-13(14)17(18,19)20/h3-9H,1-2H3,(H2,21,22,23,24)				lincs	LSM-34694;	;formula	C17H15F3N2OS
chebi:124921				1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-[6-(1-piperazinyl)-3-pyridinyl]-4-indolecarboxamide		CC[C@H](C)N1C=C(C2=C(C=C(C=C21)C3=CN=C(C=C3)N4CCNCC4)C(=O)NCC5=C(C=C(NC5=O)C)C)C	C31H38N6O2	FKSFKBQGSFSOSM-QFIPXVFZSA-N	InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1	526.674				lincs	LSM-36365;	;formula	C31H38N6O2
chebi:35546				perfluorodecanoic acid		PCIUEQPBYFRTEM-UHFFFAOYSA-N	2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoic acid	PFDA	OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	C10HF19O2	nonadecafluoro-n-decanoic acid	514.08340	perfluoro-n-decanoic acid	InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)	nonadecafluorodecanoic acid	perfluorodecanoic acid	Ndfda		chebi:35551		beilstein	1810811;	;gmelin	35659;	;formula	C10HF19O2;	;cas	335-76-2;	;pmid	24367824	24582365	24630253;	;reaxys	1810811
chebi:48492				methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4,4a,8a-hexahydro-6-quinolyl]alaninate		InChI=1S/C30H34Cl2N2O4S/c1-30(2,3)38-29(36)34-25(28(35)37-4)16-18-13-14-23-20(15-18)26(39-19-9-6-5-7-10-19)17-24(33-23)27-21(31)11-8-12-22(27)32/h5-15,20,23-26,33H,16-17H2,1-4H3,(H,34,36)	ZRQWCFBUENRHDC-UHFFFAOYSA-N	COC(=O)C(CC1=CC2C(CC(NC2C=C1)c1c(Cl)cccc1Cl)Sc1ccccc1)NC(=O)OC(C)(C)C	methyl N-(tert-butoxycarbonyl)-3-[2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4,4a,8a-hexahydroquinolin-6-yl]alaninate	methyl 2-[(tert-butoxycarbonyl)amino]-3-[2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4-tetrahydro-6-quinolinyl]propanoate	C30H34Cl2N2O4S	589.57300		chebi:23003	chebi:25248	chebi:23697	chebi:16385		patent	EP1870402;	;formula	C30H34Cl2N2O4S
chebi:9681				Trichilin A		AYBKFVIPPCLFDH-KPZLONJUSA-N	674.733	Trichilin A	InChI=1S/C35H46O13/c1-8-15(2)29(42)47-30-31(5)20-12-21(38)33(7)25(34(20,14-44-30)27(41)24(45-16(3)36)28(31)46-17(4)37)23(39)26(40)32(6)19(18-9-10-43-13-18)11-22-35(32,33)48-22/h9-10,13,15,19-22,24-28,30,38,40-41H,8,11-12,14H2,1-7H3/t15-,19+,20+,21-,22-,24-,25+,26-,27+,28-,30?,31-,32-,33-,34+,35-/m1/s1	CC[C@@H](C)C(=O)OC1OC[C@]23[C@@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@@H](O)[C@@]2(C)[C@@H](C[C@H]3O[C@@]123)c1ccoc1	C35H46O13				cas	77182-69-5;	;kegg	C08786;	;knapsack	C00003734;	;formula	C35H46O13
chebi:59531				F420-0(2-)		coenzyme F420-0(2-)	C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C([O-])=O	QNHKLTYSDLGJSR-GQPBWUKJSA-L	F420-0 dianion	5-O-{[(1S)-1-carboxylatoethoxy]phosphinato}-1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol	coenzyme F420-0 dianion	513.34880	F420-0	InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,23-26H,6-7H2,1H3,(H,28,29)(H,31,32)(H,21,27,30)/p-2/t8-,13-,14+,15-/m0/s1	C19H20N3O12P		chebi:26544	chebi:35757		pmid	18252724	11888293;	;formula	C19H20N3O12P
chebi:90408				acridine red 3B free base		InChI=1S/C15H14N2O/c1-16-12-5-3-10-7-11-4-6-13(17-2)9-15(11)18-14(10)8-12/h3-9,16H,1-2H3/b17-13+	C15H14N2O	238.285	C=12C=CC(=CC1OC3=C/C(/C=CC3=C2)=N/C)NC	AZJKFDJTOJCKAN-GHRIWEEISA-N	N-methyl-3-(methylimino)-3H-xanthen-6-amine		chebi:24783		formula	C15H14N2O
chebi:68909				(16alpha,20R,24S)-16,24-epoxy-2,20,25-trihydroxycucurbita-1,5-diene-3,11,22-trione 2-O-beta-D-glucopyranoside		[H][C@@]12C[C@@]3(C)[C@]4([H])CC=C5[C@@]([H])(C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]3(C)[C@@]1([H])[C@@](C)(O)C(=O)C[C@H](O2)C(C)(C)O	676.79090	InChI=1S/C36H52O12/c1-31(2)16-9-10-21-33(5)13-19-28(36(8,45)22(38)12-24(46-19)32(3,4)44)34(33,6)14-23(39)35(21,7)17(16)11-18(29(31)43)47-30-27(42)26(41)25(40)20(15-37)48-30/h9,11,17,19-21,24-28,30,37,40-42,44-45H,10,12-15H2,1-8H3/t17-,19-,20-,21+,24+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1	C36H52O12	IWNXFVRPEIWIJJ-VPLPWDSJSA-N				pmid	22044245;	;formula	C36H52O12
chebi:15369		chebi:2445	chebi:13723	chebi:22220		actinomycin		actinomycin	Actinomycin	actinomycins		chebi:23239		cas	1402-38-6;	;kegg	C01775
chebi:124456				1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		470.519	InChI=1S/C24H30N4O6/c1-14-11-28(15(2)12-29)23(30)18-8-16(4-6-19(18)34-22(14)10-25-3)26-24(31)27-17-5-7-20-21(9-17)33-13-32-20/h4-9,14-15,22,25,29H,10-13H2,1-3H3,(H2,26,27,31)/t14-,15-,22-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CNC)[C@H](C)CO	C24H30N4O6	LIDWFCLAMCLFLQ-DOQJBMMISA-N				lincs	LSM-35898;	;formula	C24H30N4O6
chebi:57299				ATP(3-)		InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1	C10H13N5O13P3	ZKHQWZAMYRWXGA-KQYNXXCUSA-K	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O	ATP(3-)	504.15720				beilstein	9535056;	;formula	C10H13N5O13P3
chebi:127008				(2S,3R)-8-(1-cyclohexenyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		481.603	InChI=1S/C28H36FN3O3/c1-19-15-32(20(2)18-33)28(34)25-13-23(22-9-5-4-6-10-22)14-30-27(25)35-26(19)17-31(3)16-21-8-7-11-24(29)12-21/h7-9,11-14,19-20,26,33H,4-6,10,15-18H2,1-3H3/t19-,20+,26-/m1/s1	C28H36FN3O3	AVFCLOVKAROERI-BVFVYWQFSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC(=CC=C4)F)[C@@H](C)CO				lincs	LSM-38571;	;formula	C28H36FN3O3
chebi:110381				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		InChI=1S/C25H30N2O7/c1-31-14-24(30)27-16-7-8-21-18(9-16)19-10-17(33-22(13-28)25(19)34-21)11-23(29)26-12-15-5-3-4-6-20(15)32-2/h3-9,17,19,22,25,28H,10-14H2,1-2H3,(H,26,29)(H,27,30)/t17-,19-,22+,25+/m0/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=C4OC	470.516	IYABYMCTXJKIHR-CMJNZLRFSA-N	C25H30N2O7				lincs	LSM-21830;	;formula	C25H30N2O7
chebi:129778				LSM-41329		InChI=1S/C28H25FN2O3/c29-23-8-4-7-22(15-23)28(34)30-16-24-27(25(18-32)31(24)26(33)17-30)21-13-11-20(12-14-21)10-9-19-5-2-1-3-6-19/h1-15,24-25,27,32H,16-18H2/t24-,25+,27+/m1/s1	QXMNWFOSYHIOCR-OBDYRVMHSA-N	C28H25FN2O3	C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)C3=CC(=CC=C3)F)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	456.509				lincs	LSM-41329;	;formula	C28H25FN2O3
chebi:4976				Fargesone A		COC1=CC(=O)[C@@H](CC=C)[C@@H]2O[C@@H]([C@@H](C)[C@]12OC)c1ccc2OCOc2c1	C21H24O6	COELSLLVNMRXHB-KYIFXELVSA-N	Fargesone A	372.412	InChI=1S/C21H24O6/c1-5-6-14-15(22)10-18(23-3)21(24-4)12(2)19(27-20(14)21)13-7-8-16-17(9-13)26-11-25-16/h5,7-10,12,14,19-20H,1,6,11H2,2-4H3/t12-,14-,19+,20+,21+/m1/s1				cas	116424-69-2;	;kegg	C10563;	;knapsack	C00002603;	;formula	C21H24O6
chebi:58117				(S)-2-acetamido-6-oxopimelate(2-)		InChI=1S/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/p-2/t6-/m0/s1	(2S)-2-acetamido-6-oxoheptanedioate	(S)-2-acetamido-6-oxopimelate	RVHKMLVNOXVQRH-LURJTMIESA-L	C9H11NO6	CC(=O)N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O	229.18670	(S)-2-acetamido-6-oxopimelate dianion	L-2-acetamido-6-oxopimelate		chebi:28965		formula	C9H11NO6
chebi:66491				yahyaxanthone		InChI=1S/C22H22O8/c1-22(2)8-7-10-17-14(16(24)21(28-6)18(10)30-22)15(23)13-11(25-3)9-12(26-4)19(27-5)20(13)29-17/h7-9,24H,1-6H3	BSWKVMNQZNMVIO-UHFFFAOYSA-N	414.40530	COc1cc(OC)c2c(oc3c4C=CC(C)(C)Oc4c(OC)c(O)c3c2=O)c1OC	C22H22O8	6-hydroxy-5,8,10,11-tetramethoxy-3,3-dimethyl-3H,7H-pyrano[2,3-c]xanthen-7-one		chebi:35618	chebi:71238		pmid	18313861;	;formula	C22H22O8;	;reaxys	15808504
chebi:79157				oscr#35		(2E)-20-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]icos-2-enoic acid	InChI=1S/C26H48O6/c1-22-23(27)21-24(28)26(32-22)31-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25(29)30/h17,19,22-24,26-28H,2-16,18,20-21H2,1H3,(H,29,30)/b19-17+/t22-,23+,24+,26+/m0/s1	C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC\\C=C\\C(O)=O)[C@H](O)C[C@H]1O	AIUNLQUMHTUTNR-YHGVQZPQSA-N	C26H48O6	456.65570	20-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-icosenoic acid		chebi:79020		cas	1355682-41-5;	;smid	oscr%2335;	;reaxys	22233497;	;formula	C26H48O6;	;pmid	22239548
chebi:92687				N-(4-fluorophenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide		InChI=1S/C15H11FN2O2S/c16-10-5-7-11(8-6-10)17-14(19)9-18-15(20)12-3-1-2-4-13(12)21-18/h1-8H,9H2,(H,17,19)	C1=CC=C2C(=C1)C(=O)N(S2)CC(=O)NC3=CC=C(C=C3)F	FDTNOJJVSFIKKK-UHFFFAOYSA-N	302.325	C15H11FN2O2S				lincs	LSM-2866;	;formula	C15H11FN2O2S
chebi:97362				(2S,3R,4R)-3-[4-(2-cyclopropylethynyl)phenyl]-4-(hydroxymethyl)-1-(2-pyridin-2-ylacetyl)azetidine-2-carbonitrile		C23H21N3O2	371.433	C1CC1C#CC2=CC=C(C=C2)[C@H]3[C@@H](N([C@@H]3C#N)C(=O)CC4=CC=CC=N4)CO	InChI=1S/C23H21N3O2/c24-14-20-23(18-10-8-17(9-11-18)7-6-16-4-5-16)21(15-27)26(20)22(28)13-19-3-1-2-12-25-19/h1-3,8-12,16,20-21,23,27H,4-5,13,15H2/t20-,21+,23-/m1/s1	FLQYRXYGAVUNDA-FUPPJEDESA-N				lincs	LSM-8741;	;formula	C23H21N3O2
chebi:13043				3-amino-L-alaninate		(2S)-2,3-diaminopropanoate	InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p-1/t2-/m0/s1	C3H7N2O2	NC[C@H](N)C([O-])=O	103.09996	3-amino-L-alaninate	PECYZEOJVXMISF-REOHCLBHSA-M		chebi:49983		formula	C3H7N2O2
chebi:116409				3-methyl-N-[4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]benzamide		CC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCN(CC3)C	LRWGXKLZCZFPDZ-UHFFFAOYSA-N	C19H23N3O3S	373.471	InChI=1S/C19H23N3O3S/c1-15-4-3-5-16(14-15)19(23)20-17-6-8-18(9-7-17)26(24,25)22-12-10-21(2)11-13-22/h3-9,14H,10-13H2,1-2H3,(H,20,23)		chebi:22702		lincs	LSM-27863;	;formula	C19H23N3O3S
chebi:102322				2-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		FQDNKYOBJJPTQR-YDIMBITNSA-N	484.589	C26H36N4O5	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3	InChI=1S/C26H36N4O5/c1-18-13-30(14-21-8-6-7-11-27-21)19(2)16-35-23-10-9-20(28-25(31)17-33-4)12-22(23)26(32)29(3)15-24(18)34-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,28,31)/t18-,19+,24-/m1/s1		chebi:24995		lincs	LSM-13675;	;formula	C26H36N4O5
chebi:130663				(8S,9S,10R)-9-[4-(1-cyclohexenyl)phenyl]-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		DACSJOGQFLXGFJ-PVHODMMVSA-N	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)NC5=C(C=CC(=C5)F)F	481.578	InChI=1S/C28H33F2N3O2/c29-22-12-13-23(30)24(16-22)31-28(35)32-14-4-5-15-33-25(17-32)27(26(33)18-34)21-10-8-20(9-11-21)19-6-2-1-3-7-19/h6,8-13,16,25-27,34H,1-5,7,14-15,17-18H2,(H,31,35)/t25-,26+,27+/m1/s1	C28H33F2N3O2				lincs	LSM-42212;	;formula	C28H33F2N3O2
chebi:40118				\{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl\}sulfamic acid		{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid	{4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROPYL]PHENYL}SULFAMIC ACID	C21H21N5O5S	InChI=1S/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29)	SXDBFKLPNPUPRI-UHFFFAOYSA-N	Cc1nc(no1)C(Cc1ccccc1)(Cc1ccc(NS(O)(=O)=O)cc1)c1noc(C)n1	455.48814		chebi:35719		drugbank	DB07127;	;pdbechem	4UN;	;formula	C21H21N5O5S
chebi:82394				Aziridyl benzoquinone		ASWYYIAZATTZLB-UHFFFAOYSA-N	Benzoquinone aziridine	InChI=1S/C16H22N2O6/c1-21-7-9-23-15-11(17-3-4-17)14(20)16(24-10-8-22-2)12(13(15)19)18-5-6-18/h3-10H2,1-2H3	C16H22N2O6	338.35570	COCCOC1=C(N2CC2)C(=O)C(OCCOC)=C(N2CC2)C1=O		chebi:132124		cas	800-24-8;	;kegg	C19333;	;formula	C16H22N2O6
chebi:110076				LSM-21503		C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)C=CC5=CC=CC=C5)[C@H](C)CO	InChI=1S/C34H36N4O4/c1-23-20-38(24(2)22-39)33(40)29-18-26(17-16-25-10-5-4-6-11-25)19-35-32(29)42-31(23)21-37(3)34(41)36-30-15-9-13-27-12-7-8-14-28(27)30/h4-19,23-24,31,39H,20-22H2,1-3H3,(H,36,41)/t23-,24+,31-/m0/s1	564.675	KPTNOAWZVSDLGM-JLELKNTQSA-N	C34H36N4O4				lincs	LSM-21503;	;formula	C34H36N4O4
chebi:98114				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		InChI=1S/C30H30F3N3O5/c1-17(18-5-3-2-4-6-18)34-27(38)15-22-14-24-23-13-21(11-12-25(23)41-28(24)26(16-37)40-22)36-29(39)35-20-9-7-19(8-10-20)30(31,32)33/h2-13,17,22,24,26,28,37H,14-16H2,1H3,(H,34,38)(H2,35,36,39)/t17-,22+,24-,26-,28+/m0/s1	HZCFRKFPOJNJBV-ZTXNXLIXSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F	569.573	C30H30F3N3O5				lincs	LSM-9493;	;formula	C30H30F3N3O5
chebi:118948				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-(2-pyridinyl)acetamide		C20H28N4O4	CN1CCN(CC1)C(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3	KPQAGDNSAAOMGS-KSZLIROESA-N	388.461	InChI=1S/C20H28N4O4/c1-23-8-10-24(11-9-23)20(27)13-16-5-6-17(18(14-25)28-16)22-19(26)12-15-4-2-3-7-21-15/h2-7,16-18,25H,8-14H2,1H3,(H,22,26)/t16-,17+,18-/m0/s1				lincs	LSM-30397;	;formula	C20H28N4O4
chebi:31192				Alum potassium		2O4S.12H2O.K.Al	Alum potassium	Aluminum potassium disulfate dodecahydrate				cas	7784-24-9;	;kegg	D01724;	;formula	2O4S.12H2O.K.Al
chebi:37691		chebi:33931	chebi:33938		gulose		gulo-hexose	C6H12O6	gulose	Gul		chebi:33917		pmid	24367410	24096672;	;formula	C6H12O6;	;metacyc	Guloses
chebi:105679				3-[[4-(methylamino)-3-nitrophenyl]methylidene]-1-benzothiopyran-4-one		InChI=1S/C17H14N2O3S/c1-18-14-7-6-11(9-15(14)19(21)22)8-12-10-23-16-5-3-2-4-13(16)17(12)20/h2-9,18H,10H2,1H3	C17H14N2O3S	CNC1=C(C=C(C=C1)C=C2CSC3=CC=CC=C3C2=O)[N+](=O)[O-]	326.371	VELUJHIDYSOBEH-UHFFFAOYSA-N				lincs	LSM-17042;	;formula	C17H14N2O3S
chebi:46520				(2S)-(\{(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl\}amino)(4-fluorophenyl)acetic acid		C18H15FN2O4S	(2S)-({(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)ethanoic acid	(2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC ACID	374.38718				pdbechem	VRX;	;formula	C18H15FN2O4S
chebi:109255				2-[2-[5-amino-4-(3-thiophenyl)-1-pyrazolyl]-4-phenyl-5-thiazolyl]acetic acid		C1=CC=C(C=C1)C2=C(SC(=N2)N3C(=C(C=N3)C4=CSC=C4)N)CC(=O)O	C18H14N4O2S2	FEPOQBJSQBMFJH-UHFFFAOYSA-N	382.462	InChI=1S/C18H14N4O2S2/c19-17-13(12-6-7-25-10-12)9-20-22(17)18-21-16(11-4-2-1-3-5-11)14(26-18)8-15(23)24/h1-7,9-10H,8,19H2,(H,23,24)				lincs	LSM-20652;	;formula	C18H14N4O2S2
chebi:126602				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	C30H38N6O6	578.660	HPUYAVSHZWULCP-GCOVDLRRSA-N	InChI=1S/C30H38N6O6/c1-18-15-36(20(3)17-37)29(39)23-8-7-9-24(32-28(38)25-14-19(2)33-35(25)5)27(23)42-26(18)16-34(4)30(40)31-21-10-12-22(41-6)13-11-21/h7-14,18,20,26,37H,15-17H2,1-6H3,(H,31,40)(H,32,38)/t18-,20-,26-/m0/s1				lincs	LSM-38165;	;formula	C30H38N6O6
chebi:106914				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		553.734	ZGCRSIABJPRXFC-ZXPXOXBPSA-N	InChI=1S/C32H47N3O5/c1-23-20-35(24(2)22-36)32(38)28-19-27(33(4)5)15-16-29(28)40-25(3)12-10-11-17-39-30(23)21-34(6)31(37)18-26-13-8-7-9-14-26/h7-9,13-16,19,23-25,30,36H,10-12,17-18,20-22H2,1-6H3/t23-,24+,25-,30+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	C32H47N3O5		chebi:24995		lincs	LSM-18268;	;formula	C32H47N3O5
chebi:70210				Psammosilenin B		859.02200	CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O)C(C)C)[C@@H](C)O	InChI=1S/C45H62N8O9/c1-6-27(4)37-45(62)52-21-13-19-33(52)41(58)46-25-35(55)47-31(23-29-15-9-7-10-16-29)39(56)49-36(26(2)3)44(61)53-22-14-20-34(53)42(59)48-32(24-30-17-11-8-12-18-30)40(57)51-38(28(5)54)43(60)50-37/h7-12,15-18,26-28,31-34,36-38,54H,6,13-14,19-25H2,1-5H3,(H,46,58)(H,47,55)(H,48,59)(H,49,56)(H,50,60)(H,51,57)/t27-,28+,31-,32-,33-,34-,36-,37-,38-/m0/s1	UYJODWDXFNUAQH-IKZMJAGBSA-N	C45H62N8O9		chebi:23449		pmid	21070025;	;formula	C45H62N8O9
chebi:77337				omega-9 unsaturated fatty acyl-CoA(4-)		n-9 UFA-CoA(4-)	C22H31N7O17P3SR	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O		chebi:77632		formula	C22H31N7O17P3SR
chebi:72030				N-(2-hydroxytricontanoyl)phytosphingosine		N-(2-hydroxytricontanoyl)-4-hydroxysphinganine	Cer(t18:0/30:0(2OH))	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	InChI=1S/C48H97NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-46(52)48(54)49-44(43-50)47(53)45(51)41-39-37-35-33-31-16-14-12-10-8-6-4-2/h44-47,50-53H,3-43H2,1-2H3,(H,49,54)/t44-,45+,46?,47-/m0/s1	SUMICAUIGCVDPI-NSGMLZANSA-N	768.28750	C48H97NO5	PHC-C 18:0/30:0	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]triacontanamide		chebi:31998		formula	C48H97NO5
chebi:73978				(3S,5S)-carbapenam-3-carboxylic acid		InChI=1S/C7H9NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h4-5H,1-3H2,(H,10,11)/t4-,5-/m0/s1	(2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	155.15130	(3S,5S)-Carbapenam-3-carboxylate	[H][C@@]12CC[C@H](N1C(=O)C2)C(O)=O	C7H9NO3	RJPDELAUUYAFTQ-WHFBIAKZSA-N		chebi:64510		pmid	15174175;	;kegg	C17367;	;reaxys	8833519;	;formula	C7H9NO3;	;metacyc	CPD-9371
chebi:111425				5-(2-methylphenyl)-N-(phenylmethyl)-2-furancarboxamide		291.344	C19H17NO2	InChI=1S/C19H17NO2/c1-14-7-5-6-10-16(14)17-11-12-18(22-17)19(21)20-13-15-8-3-2-4-9-15/h2-12H,13H2,1H3,(H,20,21)	NRDAHWVAKMEMEF-UHFFFAOYSA-N	CC1=CC=CC=C1C2=CC=C(O2)C(=O)NCC3=CC=CC=C3				lincs	LSM-22881;	;formula	C19H17NO2
chebi:86092				1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3-phosphocholine		CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	PC(18:1n9/14:0)	Phosphatidylcholine(18:1w9/14:0)	1-oleoyl-2-myristoyl-sn-glycero-3-phosphocholine	KIVAJCJTVPWSRJ-OQHNRNOKSA-N	GPCho(18:1w9/14:0)	PC(18:1(9Z)/14:0)	Phosphatidylcholine(18:1/14:0)	PC(18:1/14:0)	C40H78NO8P	(2R)-3-{[(9Z)-octadec-9-enoyl]oxy}-2-(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	GPCho(18:1/14:0)	GPCho(18:1n9/14:0)	732.02300	InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h19-20,38H,6-18,21-37H2,1-5H3/b20-19-/t38-/m1/s1	Phosphatidylcholine(18:1n9/14:0)	PC(18:1w9/14:0)		chebi:66849	chebi:87691		hmdb	HMDB08097;	;formula	C40H78NO8P;	;lipid_maps_instance	LMGP01010882
chebi:96411				1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea		QOPMKJNNAFOQDN-CSODHUTKSA-N	526.553	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)N=N2)[C@H](C)CO	InChI=1S/C24H33F3N6O4/c1-16-11-33(17(2)14-34)22(35)8-5-9-32-12-20(29-30-32)15-37-21(16)13-31(3)23(36)28-19-7-4-6-18(10-19)24(25,26)27/h4,6-7,10,12,16-17,21,34H,5,8-9,11,13-15H2,1-3H3,(H,28,36)/t16-,17+,21+/m0/s1	C24H33F3N6O4		chebi:24995		lincs	LSM-7790;	;formula	C24H33F3N6O4
chebi:96440				3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide		JOFZJSROTWODFL-QYWGDWMGSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@H]1CNC)[C@@H](C)CO	440.536	InChI=1S/C24H32N4O4/c1-15-13-28(16(2)14-29)24(31)20-10-19(11-26-22(20)32-21(15)12-25-3)17-7-6-8-18(9-17)23(30)27(4)5/h6-11,15-16,21,25,29H,12-14H2,1-5H3/t15-,16-,21-/m0/s1	C24H32N4O4				lincs	LSM-7819;	;formula	C24H32N4O4
chebi:8146				2-hydroxy-3-phosphonooxybut-3-enoic acid		C4H7O7P	FPQJGWWGSNGINK-UHFFFAOYSA-N	InChI=1S/C4H7O7P/c1-2(3(5)4(6)7)11-12(8,9)10/h3,5H,1H2,(H,6,7)(H2,8,9,10)	198.068	OC(C(O)=O)C(=C)OP(O)(O)=O	Phosphoenol-4-deoxy-3-tetrulosonate	phosphoenol-4-deoxy-3-tetrulosonic acid		chebi:36952		kegg	C04309;	;formula	C4H7O7P
chebi:94025				5-(phenylmethyl)-2H-[1,2,4]triazino[5,6-b]indole-3-thione		C16H12N4S	CMWAFGJNLNZSMR-UHFFFAOYSA-N	InChI=1S/C16H12N4S/c21-16-17-15-14(18-19-16)12-8-4-5-9-13(12)20(15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,19,21)	C1=CC=C(C=C1)CN2C3=CC=CC=C3C4=NNC(=S)N=C42	292.360				lincs	LSM-4619;	;formula	C16H12N4S
chebi:92813				3-[3-(dimethylamino)propyl]-4-hydroxy-N-(4-pyridin-4-ylphenyl)benzamide		C23H25N3O2	375.464	CN(C)CCCC1=C(C=CC(=C1)C(=O)NC2=CC=C(C=C2)C3=CC=NC=C3)O	ZAGAUUVCYGSPBP-UHFFFAOYSA-N	InChI=1S/C23H25N3O2/c1-26(2)15-3-4-19-16-20(7-10-22(19)27)23(28)25-21-8-5-17(6-9-21)18-11-13-24-14-12-18/h5-14,16,27H,3-4,15H2,1-2H3,(H,25,28)		chebi:22702		lincs	LSM-3026;	;formula	C23H25N3O2
chebi:68289				(-)-gynuraone		C10H10O4	COBAEYCUCRUGRP-MLUIRONXSA-N	C[C@H]1Oc2cccc(O)c2C(=O)[C@@H]1O	194.18400	(2R,3R)-3,5-dihydroxy-2-methyl-2,3-dihydro-4H-chromen-4-one	InChI=1S/C10H10O4/c1-5-9(12)10(13)8-6(11)3-2-4-7(8)14-5/h2-5,9,11-12H,1H3/t5-,9-/m1/s1		chebi:38763	chebi:35681		pmid	21244021;	;formula	C10H10O4
chebi:79614				coumestrol diacetate		C19H12O7	6-oxo-6H-[1]benzofuro[3,2-c][1]benzopyran-3,9-diyl diacetate	InChI=1S/C19H12O7/c1-9(20)23-11-3-5-13-15(7-11)25-18-14-6-4-12(24-10(2)21)8-16(14)26-19(22)17(13)18/h3-8H,1-2H3	CC(=O)Oc1ccc2c(c1)oc1c2c(=O)oc2cc(OC(C)=O)ccc12	AHOLUZZXIVWXQQ-UHFFFAOYSA-N	352.29440		chebi:47622	chebi:18946	chebi:72577		cas	35826-57-4;	;kegg	C15095;	;pmid	14089631;	;formula	C19H12O7;	;reaxys	346826
chebi:94264				2-[5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenyl-4-pyrazolyl]methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]ethanesulfonic acid		C28H22ClN3O5S3	WILPFKVTYXJQQV-UHFFFAOYSA-N	612.144	C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)OCC4=CC=CC=C4Cl)C=C5C(=O)N(C(=S)S5)CCS(=O)(=O)O	InChI=1S/C28H22ClN3O5S3/c29-24-9-5-4-6-20(24)18-37-23-12-10-19(11-13-23)26-21(17-32(30-26)22-7-2-1-3-8-22)16-25-27(33)31(28(38)39-25)14-15-40(34,35)36/h1-13,16-17H,14-15,18H2,(H,34,35,36)				lincs	LSM-4887;	;formula	C28H22ClN3O5S3
chebi:38434				2-chloromuconic acid		OZNNVVBQWHRHHH-UHFFFAOYSA-N	C6H5ClO4	2-chlorohexa-2,4-dienedioic acid	2-chloro-2,4-hexadienedioic acid	[H]C(=CC([H])=C(Cl)C(O)=O)C(O)=O	InChI=1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)	2-chloromuconic acid	176.55420		chebi:38429		beilstein	1724075;	;cas	28823-37-2;	;formula	C6H5ClO4
chebi:105830				2-(4-methylphenyl)-4-[(1H-1,2,4-triazol-5-ylamino)methylidene]isoquinoline-1,3-dione		CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C(=CNC4=NC=NN4)C2=O	C19H15N5O2	345.355	InChI=1S/C19H15N5O2/c1-12-6-8-13(9-7-12)24-17(25)15-5-3-2-4-14(15)16(18(24)26)10-20-19-21-11-22-23-19/h2-11H,1H3,(H2,20,21,22,23)	MNOSKNGFQFDHBC-UHFFFAOYSA-N				lincs	LSM-17191;	;formula	C19H15N5O2
chebi:105883				2-phenylbutanoic acid [2-(3,5-dichloroanilino)-2-oxoethyl] ester		CCC(C1=CC=CC=C1)C(=O)OCC(=O)NC2=CC(=CC(=C2)Cl)Cl	InChI=1S/C18H17Cl2NO3/c1-2-16(12-6-4-3-5-7-12)18(23)24-11-17(22)21-15-9-13(19)8-14(20)10-15/h3-10,16H,2,11H2,1H3,(H,21,22)	366.239	C18H17Cl2NO3	FQHGDQCBAQOOEQ-UHFFFAOYSA-N		chebi:13248		lincs	LSM-17244;	;formula	C18H17Cl2NO3
chebi:6593				Lycoflexine		SJIMDGIDDDGXLI-OSRSDYAFSA-N	InChI=1S/C17H25NO2/c1-12-8-13-10-14(19)16-4-2-6-18(11-16)7-3-5-17(13,16)15(20)9-12/h12-13H,2-11H2,1H3/t12-,13+,16+,17-/m1/s1	Lycoflexine	275.387	C[C@@H]1C[C@H]2CC(=O)[C@]34CCC[N@@](C3)CCC[C@]24C(=O)C1	C17H25NO2				cas	52485-00-4;	;kegg	C09879;	;knapsack	C00001946;	;formula	C17H25NO2
chebi:38909				trisodium borate		trisodium borate	BSVBQGMMJUBVOD-UHFFFAOYSA-N	Natriumborat	BNa3O3	[Na+].[Na+].[Na+].[O-]B([O-])[O-]	Na3BO3	127.77851	sodium borate	InChI=1S/BO3.3Na/c2-1(3)4;;;/q-3;3*+1				gmelin	117865;	;formula	BNa3O3
chebi:112752				N-(phenylmethyl)-3-[3,4,6-trimethyl-1-(4-methylphenyl)-5-pyrazolo[3,4-b]pyridinyl]propanamide		InChI=1S/C26H28N4O/c1-17-10-12-22(13-11-17)30-26-25(20(4)29-30)18(2)23(19(3)28-26)14-15-24(31)27-16-21-8-6-5-7-9-21/h5-13H,14-16H2,1-4H3,(H,27,31)	CC1=CC=C(C=C1)N2C3=NC(=C(C(=C3C(=N2)C)C)CCC(=O)NCC4=CC=CC=C4)C	412.528	SMHMPWZUUFMKOJ-UHFFFAOYSA-N	C26H28N4O				lincs	LSM-24162;	;formula	C26H28N4O
chebi:67158				(R)-3-ammonio-3-phenylpropanoate		InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1	UJOYFRCOTPUKAK-MRVPVSSYSA-N	C9H11NO2	165.18910	(R)-beta-phenylalanine	[NH3+][C@H](CC([O-])=O)c1ccccc1	(R)-beta-phenylalanine zwitterion	L-beta-phenylalanine	(3R)-3-azaniumyl-3-phenylpropanoate		chebi:68527		pmid	21361343;	;formula	C9H11NO2
chebi:99533				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4	531.647	C30H37N5O4	BQPYXUUVDOUQTE-WENCSYSZSA-N	InChI=1S/C30H37N5O4/c1-21-18-35(15-12-23-8-6-5-7-9-23)22(2)20-39-27-16-24(33-29(36)26-17-31-13-14-32-26)10-11-25(27)30(37)34(3)19-28(21)38-4/h5-11,13-14,16-17,21-22,28H,12,15,18-20H2,1-4H3,(H,33,36)/t21-,22+,28+/m1/s1		chebi:24995		lincs	LSM-10912;	;formula	C30H37N5O4
chebi:79257				(3R)-3,9-dihydroxynonanoic acid		(3R)-3,9-dihydroxynonanoic acid	PVBPWTUAKKMEGB-MRVPVSSYSA-N	190.23680	OCCCCCC[C@@H](O)CC(O)=O	C9H18O4	InChI=1S/C9H18O4/c10-6-4-2-1-3-5-8(11)7-9(12)13/h8,10-11H,1-7H2,(H,12,13)/t8-/m1/s1		chebi:61355	chebi:10615	chebi:59554	chebi:35972		formula	C9H18O4
chebi:96809				(8R,9S)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C25H37N5O5	InChI=1S/C25H37N5O5/c1-18-13-29(19(2)16-31)25(32)5-4-8-30-21(12-26-27-30)17-35-24(18)15-28(3)14-20-6-7-22-23(11-20)34-10-9-33-22/h6-7,11-12,18-19,24,31H,4-5,8-10,13-17H2,1-3H3/t18-,19+,24-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)[C@@H](C)CO	KKGFASYBCNAVFA-YDIMBITNSA-N	487.593		chebi:24995		lincs	LSM-8188;	;formula	C25H37N5O5
chebi:97284				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-5-(1-methylimidazol-4-yl)sulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C23H33N5O6S	QWCMRWQEQWRTJY-GCKMJXCFSA-N	InChI=1S/C23H33N5O6S/c1-15-10-28(35(31,32)22-12-26(4)14-24-22)16(2)13-34-20-8-7-18(25-17(3)29)9-19(20)23(30)27(5)11-21(15)33-6/h7-9,12,14-16,21H,10-11,13H2,1-6H3,(H,25,29)/t15-,16+,21+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C3=CN(C=N3)C	507.605		chebi:24995		lincs	LSM-8663;	;formula	C23H33N5O6S
chebi:57928				3',4',5-trihydroxy-3-methoxyflavon-7-olate		WEPBGSIAWZTEJR-UHFFFAOYSA-M	InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3/p-1	3',4',5-trihydroxy-3-methoxyflavon-7-olate(1-)	3',4',5,7-tetrahydroxy-3-methoxyflavone	3',4',5-trihydroxy-3-methoxyflavon-7-olate anion	315.25430	C16H11O7	2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-4-oxo-4H-chromen-7-olate	COc1c(oc2cc([O-])cc(O)c2c1=O)-c1ccc(O)c(O)c1				metacyc	3457-TETRAHYDROXY-3-METHOXYFLAVONE;	;formula	C16H11O7
chebi:76305				26-hydroxyhexacosanoate		26-OH-C26:0(1-)	InChI=1S/C26H52O3/c27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(28)29/h27H,1-25H2,(H,28,29)/p-1	omega-hydroxyhexacosanoate	26-hydroxyhexacosanoate	omega-OH-hexacosanoate	C26H51O3	26-hydroxycerotate	411.68130	GGDUSUKUCOFETL-UHFFFAOYSA-M	OCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O	omega-hydroxycerotate		chebi:76307	chebi:58950		formula	C26H51O3
chebi:75372				pararosaniline free base		4-(4,4'-diamino-benzhydrylidene)-cyclohexa-2,5-dienone-imine	C19H17N3	pararosaniline	287.35840	Basic Red 9	AFAIELJLZYUNPW-UHFFFAOYSA-N	InChI=1S/C19H17N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20H,21-22H2	basic fuchsin	4,4'-[(4-iminocyclohexa-2,5-dien-1-ylidene)methanediyl]dianiline	Nc1ccc(cc1)C(c1ccc(N)cc1)=C1C=CC(=N)C=C1		chebi:24783		cas	479-73-2;	;wikipedia	Pararosaniline;	;reaxys	2126685;	;formula	C19H17N3
chebi:130902				1-(1,3-benzodioxol-5-yl)-3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		InChI=1S/C37H40N4O7/c1-24-19-41(25(2)22-42)36(43)31-17-27(38-37(44)39-28-12-16-33-34(18-28)46-23-45-33)11-15-32(31)48-35(24)21-40(3)20-26-9-13-30(14-10-26)47-29-7-5-4-6-8-29/h4-18,24-25,35,42H,19-23H2,1-3H3,(H2,38,39,44)/t24-,25+,35-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CN(C)CC5=CC=C(C=C5)OC6=CC=CC=C6)[C@H](C)CO	C37H40N4O7	652.738	SIHGKWCNYKQFFR-LSJJIYBBSA-N		chebi:35618		lincs	LSM-42451;	;formula	C37H40N4O7
chebi:101632				2-[(3S,6aS,8S,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		MNYFKSZVIZZWBR-CADBVGFASA-N	InChI=1S/C20H28N2O4/c23-16-10-21-18-6-5-17(26-19(18)13-25-12-16)9-20(24)22-8-7-14-3-1-2-4-15(14)11-22/h1-4,16-19,21,23H,5-13H2/t16-,17-,18-,19+/m0/s1	360.448	C20H28N2O4	C1C[C@H]2[C@@H](COC[C@H](CN2)O)O[C@@H]1CC(=O)N3CCC4=CC=CC=C4C3				lincs	LSM-12995;	;formula	C20H28N2O4
chebi:79681				17-[(Benzylamino)methyl]estra-1,3,5(10)-triene-3,17beta-diol		C26H33NO2	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)CNCc1ccccc1	InChI=1S/C26H33NO2/c1-25-13-11-22-21-10-8-20(28)15-19(21)7-9-23(22)24(25)12-14-26(25,29)17-27-16-18-5-3-2-4-6-18/h2-6,8,10,15,22-24,27-29H,7,9,11-14,16-17H2,1H3/t22-,23-,24+,25+,26-/m1/s1	HKQCBICFBAZMCN-PUHDZGQXSA-N	391.54570				kegg	C15163;	;formula	C26H33NO2
chebi:72468				alpha-Neup5Gc-(2->6)-alpha-D-GalpNAc		Neu5Gcalpha2-6GalNAcalpha	N-glycoloyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine	C19H32N2O15	InChI=1S/C19H32N2O15/c1-6(24)20-12-15(30)14(29)9(35-17(12)31)5-34-19(18(32)33)2-7(25)11(21-10(27)4-23)16(36-19)13(28)8(26)3-22/h7-9,11-17,22-23,25-26,28-31H,2-5H2,1H3,(H,20,24)(H,21,27)(H,32,33)/t7-,8+,9+,11+,12+,13+,14-,15+,16+,17-,19+/m0/s1	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	2-acetamido-2-deoxy-6-O-[3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl]-alpha-D-galactopyranose	alpha-Neu5Gc-(2->6)-alpha-D-GalNAc	IKLJMSMMTKMQHU-KPHPISRRSA-N	528.46180	3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-alpha-D-galactopyranose		chebi:62275		pmid	19443021;	;formula	C19H32N2O15
chebi:116694				2-amino-4-pyridin-4-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile		NZPZJNXVCNJHSB-UHFFFAOYSA-N	C1CCC2=C(CC1)N=C(C(=C2C3=CC=NC=C3)C#N)N	InChI=1S/C16H16N4/c17-10-13-15(11-6-8-19-9-7-11)12-4-2-1-3-5-14(12)20-16(13)18/h6-9H,1-5H2,(H2,18,20)	C16H16N4	264.326				lincs	LSM-28149;	;formula	C16H16N4
chebi:130607				1-[(2S,3S)-3-[4-(1-cyclopentenyl)phenyl]-2-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-1,6-diazaspiro[3.3]heptan-6-yl]-1-propanone		C23H30N2O4	CCC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)COC)CO)C3=CC=C(C=C3)C4=CCCC4	InChI=1S/C23H30N2O4/c1-3-20(27)24-14-23(15-24)22(19(12-26)25(23)21(28)13-29-2)18-10-8-17(9-11-18)16-6-4-5-7-16/h6,8-11,19,22,26H,3-5,7,12-15H2,1-2H3/t19-,22+/m1/s1	YTSNREZWCLYNLJ-KNQAVFIVSA-N	398.496				lincs	LSM-42156;	;formula	C23H30N2O4
chebi:81030				2-Hydroxyethylclavam		Hydroxyethylclavam	C7H11NO3	157.16710	InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2/t5-,7-/m0/s1	OCC[C@H]1CN2[C@H](CC2=O)O1	UEGDICIJUUEIOL-FSPLSTOPSA-N		chebi:35992		cas	79416-52-7;	;kegg	C17361;	;formula	C7H11NO3
chebi:117647				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	C32H47N5O6	InChI=1S/C32H47N5O6/c1-21(2)34-32(41)36(6)19-29-22(3)18-37(23(4)20-38)31(40)27-17-26(35-30(39)25-12-14-33-15-13-25)10-11-28(27)43-24(5)9-7-8-16-42-29/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H,34,41)(H,35,39)/t22-,23+,24-,29+/m1/s1	597.747	SEDRIVHSDUVLLE-HZTMJRFTSA-N		chebi:24995		lincs	LSM-29096;	;formula	C32H47N5O6
chebi:126063				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	C30H36F3N5O5	InChI=1S/C30H36F3N5O5/c1-17-13-38(18(2)16-39)28(40)24-12-23(34-29(41)35-27-19(3)36-43-20(27)4)10-11-25(24)42-26(17)15-37(5)14-21-6-8-22(9-7-21)30(31,32)33/h6-12,17-18,26,39H,13-16H2,1-5H3,(H2,34,35,41)/t17-,18-,26-/m1/s1	603.634	SUHQAMSFJCSMJM-UYPAYLBCSA-N				lincs	LSM-37630;	;formula	C30H36F3N5O5
chebi:9316				sufentanil		386.55100	N-(4-(Methoxymethyl)-1-(2-(2-thienyl)ethyl)-4-piperidyl)propionanilide	InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3	CCC(=O)N(c1ccccc1)C1(CCN(CCc2cccs2)CC1)COC	GGCSSNBKKAUURC-UHFFFAOYSA-N	C22H30N2O2S	sufentanilum	N-(4-(Methoxymethyl)-1-(2-(2-thienyl)ethyl)-4-piperidinyl)-N-phenylpropanamide	sufentanil	Sufentanyl	N-{4-(methoxymethyl)-1-[2-(2-thienyl)ethyl]piperidin-4-yl}-N-phenylpropanamide		chebi:25698	chebi:13248		wikipedia	Sufentanil;	;kegg	D05938	C08022;	;hmdb	HMDB14846;	;formula	C22H30N2O2S;	;drugbank	DB00708;	;cas	56030-54-7;	;patent	US3998834	DE2610228;	;pmid	9580589	10945855	17118343	15475572	10628901	11504823	16621415	11137863	15828831;	;reaxys	499558
chebi:72950				(7,8-dihydropterin-6-yl)methyl diphosphate(3-)		(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl diphosphate	352.11460	C7H8N5O8P2	InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/p-3	FCQGJGLSOWZZON-UHFFFAOYSA-K	6-hydroxymethyldihydropterin diphosphate	(7,8-dihydropterin-6-yl)methyl diphosphate	Nc1nc2NCC(COP([O-])(=O)OP([O-])([O-])=O)=Nc2c(=O)[nH]1				metacyc	DIHYDROPTERIN-CH2OH-PP;	;formula	C7H8N5O8P2;	;pmid	10426953
chebi:83559				(S)-chlozolinate		332.13600	CCOC(=O)[C@@]1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1	ethyl (5S)-3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate	IGUYEXXAGBDLLX-ZDUSSCGKSA-N	InChI=1S/C13H11Cl2NO5/c1-3-20-11(18)13(2)10(17)16(12(19)21-13)9-5-7(14)4-8(15)6-9/h4-6H,3H2,1-2H3/t13-/m0/s1	C13H11Cl2NO5		chebi:83557		formula	C13H11Cl2NO5
chebi:93883				(6R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one		InChI=1S/C8H13NO2/c1-9-5-2-6(10)4-7(9)8(11)3-5/h5,7-8,11H,2-4H2,1H3/t5?,7?,8-/m1/s1	CN1C2C[C@H](C1CC(=O)C2)O	155.195	UOHSTKWPZWFYTF-TVZMIPGPSA-N	C8H13NO2				lincs	LSM-4457;	;formula	C8H13NO2
chebi:29237				deuterium atom		Deuterium	(2)1H	hidrogeno pesado	D	2.01410	hydrogen-2	deuterium	heavy hydrogen	InChI=1S/H2/h1H/i1+1	UFHFLCQGNIYNRP-OUBTZVSYSA-N	schwerer Wasserstoff	deuterio	(2)H	[2H]		chebi:49637		formula	D
chebi:102766				2-[(3S,6aS,8S,10aS)-1-[(3,5-dichlorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		RFSVTUPSJXWLCE-OJJQZRKESA-N	C27H30Cl2N2O5	533.444	InChI=1S/C27H30Cl2N2O5/c28-20-9-19(10-21(29)11-20)27(34)31-14-22(32)15-35-16-25-24(31)6-5-23(36-25)12-26(33)30-8-7-17-3-1-2-4-18(17)13-30/h1-4,9-11,22-25,32H,5-8,12-16H2/t22-,23-,24-,25+/m0/s1	C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC(=CC(=C3)Cl)Cl)O)O[C@@H]1CC(=O)N4CCC5=CC=CC=C5C4				lincs	LSM-14112;	;formula	C27H30Cl2N2O5
chebi:70407				stemofuran L		DFBVNNOFXIGFCS-UHFFFAOYSA-N	268.30710	3-(1-benzofuran-2-yl)-5-methoxy-2,6-dimethylphenol	C17H16O3	COc1cc(c(C)c(O)c1C)-c1cc2ccccc2o1	InChI=1S/C17H16O3/c1-10-13(9-15(19-3)11(2)17(10)18)16-8-12-6-4-5-7-14(12)20-16/h4-9,18H,1-3H3				pmid	21049906;	;formula	C17H16O3
chebi:130730				(8S,9R,10R)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		RFUZVCVZMIURGH-OZNIXHKMSA-N	InChI=1S/C29H32FN3O3/c1-36-23-14-12-22(13-15-23)31-29(35)32-16-4-5-17-33-26(18-32)28(27(33)19-34)21-10-8-20(9-11-21)24-6-2-3-7-25(24)30/h2-3,6-15,26-28,34H,4-5,16-19H2,1H3,(H,31,35)/t26-,27+,28-/m1/s1	C29H32FN3O3	COC1=CC=C(C=C1)NC(=O)N2CCCCN3[C@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC=CC=C5F	489.582				lincs	LSM-42279;	;formula	C29H32FN3O3
chebi:85837				triacylglycerol 54:8		TG(54:8)	C57H94O6	triacylglycerol(54:8)	TAG(54:8)	[*]C(=O)OCC(COC([*])=O)OC([*])=O	875.3527		chebi:17855		formula	C57H94O6
chebi:90681				SB-239063		C=1(N(C=NC1C=2C=CC(=CC2)F)[C@H]3CC[C@@H](CC3)O)C4=NC(OC)=NC=C4	368.405	trans-4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-1-yl]cyclohexan-1-ol	InChI=1S/C20H21FN4O2/c1-27-20-22-11-10-17(24-20)19-18(13-2-4-14(21)5-3-13)23-12-25(19)15-6-8-16(26)9-7-15/h2-5,10-12,15-16,26H,6-9H2,1H3/t15-,16-	SB239063	ZQUSFAUAYSEREK-WKILWMFISA-N	C20H21FN4O2	SB 239063		chebi:35618	chebi:35681	chebi:23480		cas	193551-21-2;	;pdbechem	SB0;	;pmid	24188200	24307181	23840427;	;formula	C20H21FN4O2;	;reaxys	9010076
chebi:129976				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide		InChI=1S/C31H34N4O4S/c1-20-16-35(21(2)19-36)31(38)23-12-9-14-25(32-29(37)30-33-24-13-7-8-15-27(24)40-30)28(23)39-26(20)18-34(3)17-22-10-5-4-6-11-22/h4-15,20-21,26,36H,16-19H2,1-3H3,(H,32,37)/t20-,21+,26-/m0/s1	C31H34N4O4S	HGFXOAFBCBBPMM-UZINWLIJSA-N	558.693	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC4=CC=CC=C4S3)O[C@H]1CN(C)CC5=CC=CC=C5)[C@H](C)CO				lincs	LSM-41527;	;formula	C31H34N4O4S
chebi:78774				6-hydroxyheptanoic acid		146.18430	CC(O)CCCCC(O)=O	6-hydroxy-heptanoic acid	UBIZMIFHVVCVEJ-UHFFFAOYSA-N	InChI=1S/C7H14O3/c1-6(8)4-2-3-5-7(9)10/h6,8H,2-5H2,1H3,(H,9,10)	C7H14O3		chebi:78954	chebi:59554		reaxys	1752050;	;formula	C7H14O3;	;lipid_maps_instance	LMFA01050225
chebi:57872				(Z)-but-2-ene-1,2,3-tricarboxylate		(2Z)-but-2-ene-1,2,3-tricarboxylate	(1Z)-1-methylprop-1-ene-1,2,3-tricarboxylate	C7H5O6	185.11100	NUZLRKBHOBPTQV-ARJAWSKDSA-K	InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3-	2-methyl-cis-aconitate	C\\C(C([O-])=O)=C(/CC([O-])=O)C([O-])=O		chebi:27092		formula	C7H5O6
chebi:89899				xanthurenic acid 8-O-sulfate		C10H7NO7S	285.232	OC(=O)C1=CC(=O)C2=CC=CC(OS(O)(=O)=O)=C2N1	InChI=1S/C10H7NO7S/c12-7-4-6(10(13)14)11-9-5(7)2-1-3-8(9)18-19(15,16)17/h1-4H,(H,11,12)(H,13,14)(H,15,16,17)	FNGKEPQCRRMUOC-UHFFFAOYSA-N	4-oxo-8-(sulfooxy)-1,4-dihydroquinoline-2-carboxylic acid				hmdb	HMDB59741;	;pmid	17978185;	;formula	C10H7NO7S
chebi:93499				1-[2-[[(2,3-dihydro-1H-inden-5-ylamino)-oxomethyl]amino]-2-methyl-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester		JMTZZMQGTYZLPB-UHFFFAOYSA-N	CCOC(=O)C1CCN(CC1)C(=O)C(C)(C)NC(=O)NC2=CC3=C(CCC3)C=C2	401.500	InChI=1S/C22H31N3O4/c1-4-29-19(26)16-10-12-25(13-11-16)20(27)22(2,3)24-21(28)23-18-9-8-15-6-5-7-17(15)14-18/h8-9,14,16H,4-7,10-13H2,1-3H3,(H2,23,24,28)	C22H31N3O4		chebi:51569		lincs	LSM-3920;	;formula	C22H31N3O4
chebi:104348				1-(1,3-benzodioxol-5-yl)-3-[(5S,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		GEYUWNAIOQFKRH-HOZJOUCCSA-N	InChI=1S/C26H34N4O6/c1-16-12-29(3)17(2)14-34-22-10-18(6-8-20(22)25(31)30(4)13-24(16)33-5)27-26(32)28-19-7-9-21-23(11-19)36-15-35-21/h6-11,16-17,24H,12-15H2,1-5H3,(H2,27,28,32)/t16-,17-,24-/m1/s1	C26H34N4O6	498.572	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-15713;	;formula	C26H34N4O6
chebi:71743				phosphatidylethanolamine 40:3 zwitterion		PE(40:3)	C45H84NO8P	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PE 40:3	798.1241	phosphatidylethanolamine(40:3)		chebi:64612		formula	C45H84NO8P
chebi:17336		chebi:8816	chebi:12783	chebi:22349		all-trans-retinol		Alphalin	Chocola A	Vitamin A1	286.45160	C20H30O	Retinol	InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+	all-trans-retinol	CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/CO	(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol	all-trans-Retinol	Vitamin A	all-trans-retinyl alcohol	FPIPGXGPPPQFEQ-OVSJKPMPSA-N	all-trans-vitamin A alcohol		chebi:50211		wikipedia	Vitamin_A;	;cas	11103-57-4	68-26-8;	;pdbechem	RTL;	;kegg	D00069	D06543	C17276	C00473;	;gmelin	247497;	;formula	C20H30O;	;lipid_maps_instance	LMPR01090000	LMPR01090001;	;beilstein	403040;	;drugbank	DB00162
chebi:109146				1-tetradecanoyl-2,3-dioleoyl-sn-glycerol		1-myristoyl-2,3-dioleoyl-sn-glycerol	InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h24-27,50H,4-23,28-49H2,1-3H3/b26-24-,27-25-/t50-/m1/s1	AFLXUGKIZQFJJI-FOQOAFKKSA-N	1-tetradecanoyl-2,3-bis[(9Z)-octadecenoyl]-sn-glycerol	O([C@H](COC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\\CCCCCCCC)C(=O)CCCCCCC/C=C\\CCCCCCCC	C53H98O6	831.344	(2R)-3-(tetradecanoyloxy)propane-1,2-diyl (9Z,9'Z)di-octadec-9-enoate		chebi:64615	chebi:84662		reaxys	27699301;	;formula	C53H98O6
chebi:112763				N2,N4-bis[[4-(dimethylamino)phenyl]methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide		CC1=C(NC(=C1C(=O)NN=CC2=CC=C(C=C2)N(C)C)C)C(=O)NN=CC3=CC=C(C=C3)N(C)C	C26H31N7O2	473.571	JIQSYFKUSACYLV-UHFFFAOYSA-N	InChI=1S/C26H31N7O2/c1-17-23(25(34)30-27-15-19-7-11-21(12-8-19)32(3)4)18(2)29-24(17)26(35)31-28-16-20-9-13-22(14-10-20)33(5)6/h7-16,29H,1-6H3,(H,30,34)(H,31,35)		chebi:23665		lincs	LSM-24173;	;formula	C26H31N7O2
chebi:100457				1-[(2R,3S)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]urea		481.583	PETXHQBGDUFNPW-KGVIQGDOSA-N	InChI=1S/C23H32FN3O5S/c1-17(22(32-4)15-26(3)33(30,31)19-10-6-5-7-11-19)14-27(18(2)16-28)23(29)25-21-13-9-8-12-20(21)24/h5-13,17-18,22,28H,14-16H2,1-4H3,(H,25,29)/t17-,18+,22-/m1/s1	C23H32FN3O5S	C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@@H](CN(C)S(=O)(=O)C2=CC=CC=C2)OC		chebi:35358		lincs	LSM-11832;	;formula	C23H32FN3O5S
chebi:48998				hexaaquairon(1+)		[H][O]([H])[Fe+]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]	163.93668	FeH12O6	InChI=1S/Fe.6H2O/h;6*1H2/q+1;;;;;;	hexaaquairon(1+)	hexaaquairon(I)	HJBCJDLDAZSNDG-UHFFFAOYSA-N	[Fe(OH2)6](+)		chebi:48997		gmelin	1066851;	;formula	FeH12O6
chebi:89924				PC(P-18:1(11Z)/20:4(5Z,8Z,11Z,14Z))		(2-{[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(18:1/20:4)	GPCho(18:1w7/20:4w6)	Phosphatidylcholine(18:1n7/20:4n6)	Phosphatidylcholine(18:1w7/20:4w6)	Phosphatidylcholine(38:5)	792.121	HFQNRECNIUNPMU-PAAZZWMASA-N	GPCho(18:1n7/20:4n6)	Lecithin	1-(1-Enyl-vaccenoyl)-2-arachidonoyl-sn-glycero-3-phosphocholine	GPCho(38:5)	PC(38:5)	PC(18:1n7/20:4n6)	C([C@](CO/C=C\\CCCCCCCC/C=C\\CCCCCC)([H])OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,25,27,31,33,38,41,45H,6-13,15,18,21,23-24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b16-14-,19-17-,22-20-,27-25-,33-31-,41-38-/t45-/m1/s1	GPCho(18:1/20:4)	PC(18:1w7/20:4w6)	PC aa C38:5	C46H82NO7P	Phosphatidylcholine(18:1/20:4)		chebi:36313		hmdb	HMDB11286;	;pmid	24023812;	;formula	C46H82NO7P
chebi:107880				N-(3-bicyclo[2.2.1]heptanylideneamino)-3-hydroxy-2-naphthalenecarboxamide		C18H18N2O2	GUXLIZBICPCSSH-UHFFFAOYSA-N	C1CC2CC1CC2=NNC(=O)C3=CC4=CC=CC=C4C=C3O	294.348	InChI=1S/C18H18N2O2/c21-17-10-13-4-2-1-3-12(13)9-15(17)18(22)20-19-16-8-11-5-6-14(16)7-11/h1-4,9-11,14,21H,5-8H2,(H,20,22)		chebi:48739		lincs	LSM-19257;	;formula	C18H18N2O2
chebi:92881				N'-[(6-oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide		XSGXRYNZNGUGEJ-UHFFFAOYSA-N	C=CCC1=CC=CC(=CNNC(=O)CN2CCN(CC2)CC3=CC=CC=C3)C1=O	392.495	C23H28N4O2	InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,24H,1,7,12-15,17-18H2,(H,25,28)				lincs	LSM-3119;	;formula	C23H28N4O2
chebi:15711		chebi:19425	chebi:14450	chebi:5908		1D-1-O-(indol-3-yl)acetyl-myo-inositol		337.32460	XUACNUJFOIKYPQ-BKQXGZDCSA-N	Indole-3-ylacetyl-myo-inositol	C16H19NO7	Indol-3-ylacetyl-myo-inositol	Indole-3-acetyl-myo-inositol	indole-3-acetyl-1D-myo-inositol	O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H]1O	1D-1-O-(indol-3-yl)acetyl-myo-inositol	InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14-,15-,16-/m1/s1	Indol-3-ylacetyl-1D-myo-inositol		chebi:64633	chebi:64426		kegg	C03868;	;formula	C16H19NO7
chebi:68719				chaetochromin B		C[C@H]1Oc2cc3c(c(O)cc(O)c3c(O)c2C(=O)[C@@H]1C)-c1c(O)cc(O)c2c(O)c3C(=O)[C@H](C)[C@H](C)Oc3cc12	InChI=1S/C30H26O10/c1-9-11(3)39-19-5-13-21(15(31)7-17(33)23(13)29(37)25(19)27(9)35)22-14-6-20-26(28(36)10(2)12(4)40-20)30(38)24(14)18(34)8-16(22)32/h5-12,31-34,37-38H,1-4H3/t9-,10-,11-,12+/m1/s1	546.52140	C30H26O10	RHNVLFNWDGWACV-KKOKHZNYSA-N	(2R,2'S,3R,3'R)-5,5',6,6',8,8'-hexahydroxy-2,2',3,3'-tetramethyl-2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione				chemspider	24672344;	;reaxys	5787639;	;formula	C30H26O10;	;pmid	3594673
chebi:49388				bacterioruberin		(5S,,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaene-2,35-diol	UVCQMCCIAHQDAF-RNTVPSGKSA-N	bacterioruberin	(2S,2'S)-2,2'-bis(3-hydroxy-3-methylbutyl)-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-gamma,gamma-carotene-1,1'-diol	C50H76O4	C\\C(\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\[C@H](CCC(C)(C)O)C(C)(C)O)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O	InChI=1S/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-,46-/m1/s1	741.13600		chebi:26878		pdbechem	22B;	;formula	C50H76O4;	;cas	32719-43-0;	;metacyc	CPD-18004;	;pmid	24823651	25960108	25402913	23376264	25712483	25910021;	;reaxys	5915104
chebi:99288				N-[(2S,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide		UWMJOJNRDSZDAZ-YMUYJTCNSA-N	InChI=1S/C34H36F2N4O5/c1-39-29-11-9-25(17-32(41)37-24-13-14-40(19-24)18-21-5-3-2-4-6-21)45-31(29)20-44-30-12-8-23(16-26(30)34(39)43)38-33(42)22-7-10-27(35)28(36)15-22/h2-8,10,12,15-16,24-25,29,31H,9,11,13-14,17-20H2,1H3,(H,37,41)(H,38,42)/t24-,25-,29+,31-/m0/s1	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6	C34H36F2N4O5	618.672				lincs	LSM-10667;	;formula	C34H36F2N4O5
chebi:47960				(2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid		216.14492	HJIBROWPWNLWHX-IKENXXAYSA-N	OC(=O)C\\C(=C/C=C(\\O)C(O)=O)C(O)=O	C8H8O7	(2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid	InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/b4-1+,5-2-		chebi:47959		beilstein	6141790;	;reaxys	6141790;	;formula	C8H8O7
chebi:115850				N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		InChI=1S/C24H37N3O5/c1-16-13-26(3)17(2)15-32-21-7-6-19(25-23(28)18-8-10-31-11-9-18)12-20(21)24(29)27(4)14-22(16)30-5/h6-7,12,16-18,22H,8-11,13-15H2,1-5H3,(H,25,28)/t16-,17+,22-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C	YTFMHZRWJRHUBM-JKSBSHDWSA-N	C24H37N3O5	447.569		chebi:24995		lincs	LSM-27307;	;formula	C24H37N3O5
chebi:125041				cyclopropyl-[(1S,5R)-7-[4-(3-fluorophenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone		RJDMMVWENDWXNN-YOFSQIOKSA-N	C21H21FN2O	InChI=1S/C21H21FN2O/c22-17-3-1-2-16(10-17)13-4-6-14(7-5-13)20-18-11-24(12-19(20)23-18)21(25)15-8-9-15/h1-7,10,15,18-20,23H,8-9,11-12H2/t18-,19+,20?	C1CC1C(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC(=CC=C5)F	336.403				lincs	LSM-36503;	;formula	C21H21FN2O
chebi:35976				6-oxo monocarboxylic acid anion		6-oxo monocarboxylic acid anions		chebi:35902		
chebi:127051				(6R,7R,8S)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		YPNLXOUGQFNUKR-GZBFAFLISA-N	339.228	CCN1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br	InChI=1S/C15H19BrN2O2/c1-2-17-7-12-15(10-3-5-11(16)6-4-10)13(9-19)18(12)14(20)8-17/h3-6,12-13,15,19H,2,7-9H2,1H3/t12-,13+,15+/m0/s1	C15H19BrN2O2				lincs	LSM-38614;	;formula	C15H19BrN2O2
chebi:82560				7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate		InChI=1S/C20H16O4S/c1-13-15-7-4-5-9-17(15)19(12-24-25(21,22)23)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3,(H,21,22,23)	WYUDBEMLROEPHR-UHFFFAOYSA-N	C20H16O4S	Cc1c2ccccc2c(COS(O)(=O)=O)c2ccc3ccccc3c12	352.40400				cas	80733-96-6;	;kegg	C19562;	;formula	C20H16O4S
chebi:124111				1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea		594.724	FOMJAWNNVOQBNI-VDWGHMIBSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO	InChI=1S/C31H38N4O6S/c1-21-10-13-27(14-11-21)42(39,40)33-26-12-15-28-24(16-26)17-30(37)35(23(3)20-36)18-22(2)29(41-28)19-34(4)31(38)32-25-8-6-5-7-9-25/h5-16,22-23,29,33,36H,17-20H2,1-4H3,(H,32,38)/t22-,23-,29-/m1/s1	C31H38N4O6S		chebi:35358		lincs	LSM-35553;	;formula	C31H38N4O6S
chebi:88346				13,14-dihydroprostaglandin F2alpha		13,14-Dihydrodinoprost	356.498	9S,11R,15S-trihydroxy-5Z-prostenoic acid	(5Z,9alpha,11alpha,15S)-9,11,15-trihydroxyprost-5-en-1-oic acid	C20H36O5	[C@@H]1(CC[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\\CCCC(O)=O	LLQBSJQTCKVWTD-NFUXFLSFSA-N	13,14-dihydro-PGF2alpha	InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,15-19,21-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t15-,16+,17+,18-,19+/m0/s1	13,14-dihydro-prostaglandin F2alpha	13,14-Dihydroprostaglandin F2-alpha		chebi:35868	chebi:36066		hmdb	HMDB04239;	;formula	C20H36O5;	;lipid_maps_instance	LMFA03010079;	;cas	27376-74-5;	;pmid	3365066	6572072	9690712;	;reaxys	2885169
chebi:27524		chebi:2192	chebi:20728		3-(6-hydroxyindol-3-yl)lactate		220.20144	QVXYTCLWWRPFPW-UHFFFAOYSA-M	OC(Cc1c[nH]c2cc(O)ccc12)C([O-])=O	6-hydroxyindole-3-lactate	C11H10NO4	InChI=1S/C11H11NO4/c13-7-1-2-8-6(3-10(14)11(15)16)5-12-9(8)4-7/h1-2,4-5,10,12-14H,3H2,(H,15,16)/p-1	6-Hydroxyindolelactate		chebi:36059		kegg	C05657;	;formula	C11H10NO4
chebi:63036				potassium dihydrogen phosphate		Monopotassium orthophosphate	Phosphoric acid, monopotassium salt	Monopotassium monophosphate	InChI=1S/K.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1	136.08550	Orthophosphoric acid, monopotassium salt	potassium dihydrogen phosphate	Potassium dihydrogen orthophosphate	Potassium phosphate monobasic	Phosphoric acid, potassium salt (1:1)	Potassium acid phosphate	[K+].OP(O)([O-])=O	Potassium dihydrogen phosphate	MKP	Sorensen's potassium phosphate	H2KO4P	Monopotassium phosphate	GNSKLFRGEWLPPA-UHFFFAOYSA-M	Potassium phosphate	Monopotassium dihydrogen phosphate				cas	7778-77-0;	;wikipedia	Monopotassium_phosphate;	;pmid	21931886	21130014;	;formula	H2KO4P;	;reaxys	15935277
chebi:32064				Propyliodone		C10H11I2NO3	Propyliodone				cas	587-61-1;	;kegg	D01755;	;formula	C10H11I2NO3
chebi:100336				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		IMICHJYMUCZKDW-IFPZXYOKSA-N	InChI=1S/C28H27F3N4O5/c29-28(30,31)17-3-5-18(6-4-17)34-27(38)35-19-7-8-23-21(10-19)22-11-20(39-24(15-36)26(22)40-23)12-25(37)33-14-16-2-1-9-32-13-16/h1-10,13,20,22,24,26,36H,11-12,14-15H2,(H,33,37)(H2,34,35,38)/t20-,22-,24-,26+/m0/s1	C28H27F3N4O5	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CN=CC=C5	556.534				lincs	LSM-11711;	;formula	C28H27F3N4O5
chebi:65867				espicufolin		C22H18O6	InChI=1S/C22H18O6/c1-3-10(2)16-8-15(25)17-11(9-23)7-13-19(22(17)28-16)21(27)18-12(20(13)26)5-4-6-14(18)24/h4-8,10,23-24H,3,9H2,1-2H3/t10-/m1/s1	378.37470	CC[C@@H](C)c1cc(=O)c2c(CO)cc3C(=O)c4cccc(O)c4C(=O)c3c2o1	2-[(2R)-butan-2-yl]-11-hydroxy-5-(hydroxymethyl)-4H-naphtho[2,3-h]chromene-4,7,12-trione	HXAZTNIVBVVFJS-SNVBAGLBSA-N		chebi:25830	chebi:22743		pmid	8931733;	;formula	C22H18O6;	;reaxys	8804787
chebi:112924				2-[[4-methyl-5-[4-(4-morpholinylsulfonyl)phenyl]-1,2,4-triazol-3-yl]thio]-N-(4-methylphenyl)acetamide		C22H25N5O4S2	CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4	APNFYXCQUWJYBP-UHFFFAOYSA-N	InChI=1S/C22H25N5O4S2/c1-16-3-7-18(8-4-16)23-20(28)15-32-22-25-24-21(26(22)2)17-5-9-19(10-6-17)33(29,30)27-11-13-31-14-12-27/h3-10H,11-15H2,1-2H3,(H,23,28)	487.598				lincs	LSM-24334;	;formula	C22H25N5O4S2
chebi:49187				(-)-abscisic aldehyde		RIKWDZWVHUIUAM-GJJOHELOSA-N	InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m0/s1	C15H20O3	248.31750	[H]C(=O)\\C=C(C)/C=C/[C@]1(O)C(C)=CC(=O)CC1(C)C	(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienal		chebi:22144		beilstein	2506039;	;formula	C15H20O3
chebi:93928				2-[7-(carboxymethoxy)-4-methyl-2-oxo-1-benzopyran-3-yl]acetic acid		C14H12O7	UWHMXDYANAZWJA-UHFFFAOYSA-N	CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=O)O)CC(=O)O	InChI=1S/C14H12O7/c1-7-9-3-2-8(20-6-13(17)18)4-11(9)21-14(19)10(7)5-12(15)16/h2-4H,5-6H2,1H3,(H,15,16)(H,17,18)	292.241				lincs	LSM-4507;	;formula	C14H12O7
chebi:6716				medroxyprogesterone acetate		17alpha-Hydroxy-6alpha-methylprogesterone acetate	Methylacetoxyprogesterone	C24H34O4	InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1	386.52436	Metigestrona	(6alpha)-17-(Acetyloxy)-6-methylpreg-4-ene-3,20-dione	[H][C@@]12C[C@H](C)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(OC(C)=O)C(C)=O	6-alpha-Methyl-17-alpha-hydroxyprogesterone acetate	6alpha-Methyl-17-acetoxy progesterone	6-alpha-Methyl-17-alpha-acetoxyprogesterone	17-Acetoxy-6alpha-methylprogesterone	6alpha-Methyl-4-pregnene-3,20-dion-17alpha-ol acetate	Medroxyacetate progesterone	PSGAAPLEWMOORI-PEINSRQWSA-N	Medroxyprogesterone 17-acetate	Medroxyprogesterone acetate	6alpha-Methyl-17alpha-hydroxyprogesterone acetate	(6alpha)-6-methyl-3,20-dioxopregn-4-en-17-yl acetate				beilstein	2066112;	;drugbank	DB00603;	;kegg	C08150	D00951;	;formula	C24H34O4;	;cas	71-58-9
chebi:69923				Clauraila B		279.33310	3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-10-ol	InChI=1S/C18H17NO2/c1-10-9-13-11-5-4-6-14(20)16(11)19-15(13)12-7-8-18(2,3)21-17(10)12/h4-9,19-20H,1-3H3	C18H17NO2	DOPPWRJNMKMWAZ-UHFFFAOYSA-N	Cc1cc2c3cccc(O)c3[nH]c2c2C=CC(C)(C)Oc12				pmid	21302964;	;formula	C18H17NO2
chebi:89507				PC(P-18:1(9Z)/18:0)		Phosphatidylcholine(36:1)	PC(18:1n9/18:0)	Phosphatidylcholine(18:1n9/18:0)	GPCho(18:1w9/18:0)	Phosphatidylcholine(18:1/18:0)	Lecithin	Phosphatidylcholine(18:1w9/18:0)	772.132	PC(18:1w9/18:0)	GPCho(18:1/18:0)	PC(18:1/18:0)	1-(1-Enyl-oleoyl)-2-stearoyl-sn-glycero-3-phosphocholine	PC(36:1)	C([C@@](CO/C=C\\CCCCCC/C=C\\CCCCCCCC)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	trimethyl(2-{[(2R)-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium	GPCho(18:1n9/18:0)	ZOTYCHIFTCFAHC-KOUVQCMKSA-N	C44H86NO7P	GPCho(36:1)	InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,36,39,43H,6-19,21,23-35,37-38,40-42H2,1-5H3/b22-20-,39-36-/t43-/m1/s1	PC aa C36:1		chebi:36313		hmdb	HMDB11307;	;pmid	24023812;	;formula	C44H86NO7P
chebi:99419				N-[(2S,4aS,12aR)-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclohexanecarboxamide		CEZHWMAQWNYMAY-LNBJVWSJSA-N	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCCCC4)CC(=O)NCC5=CC=CC=C5F	537.623	InChI=1S/C30H36FN3O5/c1-34-25-13-12-22(16-28(35)32-17-20-9-5-6-10-24(20)31)39-27(25)18-38-26-14-11-21(15-23(26)30(34)37)33-29(36)19-7-3-2-4-8-19/h5-6,9-11,14-15,19,22,25,27H,2-4,7-8,12-13,16-18H2,1H3,(H,32,35)(H,33,36)/t22-,25-,27-/m0/s1	C30H36FN3O5				lincs	LSM-10798;	;formula	C30H36FN3O5
chebi:80521				5-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate		C7H7FO4	SFLUOXSDNSKORB-VDTYLAMSSA-N	O[C@@H]1C=CC(F)=C[C@@]1(O)C(O)=O	174.12650	InChI=1S/C7H7FO4/c8-4-1-2-5(9)7(12,3-4)6(10)11/h1-3,5,9,12H,(H,10,11)/t5-,7+/m1/s1		chebi:61355		kegg	C16479;	;formula	C7H7FO4
chebi:47458				N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE		N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(tetrahydro-2H-pyran-4-yloxy)quinazolin-4-amine	OUKYUETWWIPKQR-UHFFFAOYSA-N	542.02638	N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE	InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)	C27H32ClN5O5	[H]N(c1nc([H])nc2c([H])c(OC([H])([H])C([H])([H])N3C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C3([H])[H])c([H])c(OC3([H])C([H])([H])C([H])([H])OC([H])([H])C3([H])[H])c12)c1c(Cl)c([H])c([H])c2OC([H])([H])Oc12				pdbechem	H8H;	;lincs	LSM-1032;	;formula	C27H32ClN5O5
chebi:80823				Fernenol		VWYANPOOORUCFJ-YHEBVWOXSA-N	C30H50O	CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@@]21C	426.71740	InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23+,24-,25+,27-,28-,29-,30+/m1/s1				cas	4966-00-1;	;kegg	C16958;	;formula	C30H50O
chebi:31610				Fezatione		C17H14N2S2	Fezatione				cas	15387-18-5;	;kegg	D01218;	;formula	C17H14N2S2
chebi:108240				3-(4-methoxyphenyl)-3-(1-pyrrolyl)-N-(2-thiazolyl)propanamide		InChI=1S/C17H17N3O2S/c1-22-14-6-4-13(5-7-14)15(20-9-2-3-10-20)12-16(21)19-17-18-8-11-23-17/h2-11,15H,12H2,1H3,(H,18,19,21)	COC1=CC=C(C=C1)C(CC(=O)NC2=NC=CS2)N3C=CC=C3	C17H17N3O2S	327.403	RNYXEDXOIPJGGW-UHFFFAOYSA-N		chebi:51683		lincs	LSM-19617;	;formula	C17H17N3O2S
chebi:69176				3,4-seco-sonderianol		InChI=1S/C21H28O3/c1-7-15-14(4)19(22)12-18-16(15)8-9-17(13(2)3)21(18,5)11-10-20(23)24-6/h7,12,17,22H,1-2,8-11H2,3-6H3/t17-,21-/m1/s1	methyl 3-[(1R,2R)-5-ethenyl-7-hydroxy-1,6-dimethyl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoate	328.44520	C21H28O3	[H][C@@]1(CCc2c(C=C)c(C)c(O)cc2[C@]1(C)CCC(=O)OC)C(C)=C	CXOXYGZFBDGZJN-DYESRHJHSA-N				pmid	22122667;	;formula	C21H28O3
chebi:116951				5-[(4-methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole		C16H14N2O2	CC1=CC=C(C=C1)OCC2=NC(=NO2)C3=CC=CC=C3	QXOWFMYRZSTHIB-UHFFFAOYSA-N	266.295	InChI=1S/C16H14N2O2/c1-12-7-9-14(10-8-12)19-11-15-17-16(18-20-15)13-5-3-2-4-6-13/h2-10H,11H2,1H3				lincs	LSM-28400;	;formula	C16H14N2O2
chebi:126750				[(3aR,4S,9bR)-8-[2-(4-fluorophenyl)ethynyl]-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		476.564	InChI=1S/C27H25FN2O3S/c1-18-2-11-22(12-3-18)34(32,33)30-15-14-23-26(17-31)29-25-13-8-20(16-24(25)27(23)30)5-4-19-6-9-21(28)10-7-19/h2-3,6-13,16,23,26-27,29,31H,14-15,17H2,1H3/t23-,26-,27-/m1/s1	CC1=CC=C(C=C1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C#CC5=CC=C(C=C5)F)N[C@@H]3CO	C27H25FN2O3S	ZFXNPHKQAQZOJC-XSBVVTFOSA-N				lincs	LSM-38313;	;formula	C27H25FN2O3S
chebi:70932				N-(2-hydroxytetracosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine		CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	817.21360	C46H93N2O7P	InChI=1S/C46H93N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-29-32-35-38-45(50)46(51)47-43(41-55-56(52,53)54-40-39-48(4,5)6)44(49)37-34-31-28-26-23-24-27-30-33-36-42(2)3/h34,37,42-45,49-50H,7-33,35-36,38-41H2,1-6H3,(H-,47,51,52,53)/b37-34+/t43-,44+,45?/m0/s1	GEZVGPOLMSEFNA-BSDIBIDVSA-N		chebi:70775		formula	C46H93N2O7P
chebi:116698				5-amino-4a-methyl-1,2,3,4,4a,4b,7,8,8a,8b-decahydro-1,3,6,8-tetraazabiphenylene-2,4,7-trione		C9H11N5O3	237.216	cytosine-thymine cycloadduct	ICHACPCERMCAMT-UHFFFAOYSA-N	cyclobutane-cytosine-thymine	InChI=1S/C9H11N5O3/c1-9-2-3(11-7(16)13-5(2)10)4(9)12-8(17)14-6(9)15/h2-4H,1H3,(H3,10,11,13,16)(H2,12,14,15,17)	C12C(C3(C1NC(NC3=O)=O)C)C(=NC(N2)=O)N	5-amino-4a-methyl-1,4a,4b,8,8a,8b-hexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,4,7(3H)-trione	cytosine-thymine dimer				pmid	22817898;	;formula	C9H11N5O3
chebi:89127				PC(20:3(5Z,8Z,11Z)/16:0)		1-Meadoyl-2-palmitoyl-sn-glycero-3-phosphocholine	PC(20:3w9/16:0)	GPCho(20:3/16:0)	Phosphatidylcholine(20:3/16:0)	GPCho(20:3n9/16:0)	Phosphatidylcholine(36:3)	GPCho(36:3)	Lecithin	C44H82NO8P	PC(20:3/16:0)	PC aa C36:3	784.099	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h20-21,23,25,28,30,42H,6-19,22,24,26-27,29,31-41H2,1-5H3/b21-20-,25-23-,30-28-/t42-/m1/s1	Phosphatidylcholine(20:3n9/16:0)	PC(36:3)	GPCho(20:3w9/16:0)	(2-{[(2R)-2-(hexadecanoyloxy)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(20:3n9/16:0)	Phosphatidylcholine(20:3w9/16:0)	LLSOYDYFSWVKOU-ZOVMTBBQSA-N		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08364;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H82NO8P;	;pmid	24023812
chebi:24297				glucuronate		gluconuronate	C6H9O7	glucuronate		chebi:33903		formula	C6H9O7
chebi:130729				LSM-42278		XNACUZIZQDXWGE-VXNXHJTFSA-N	C25H30FN3O2	423.524	InChI=1S/C25H30FN3O2/c1-2-5-18-6-8-19(9-7-18)24-22-16-28(14-3-4-15-29(22)23(24)17-30)25(31)27-21-12-10-20(26)11-13-21/h2,5-13,22-24,30H,3-4,14-17H2,1H3,(H,27,31)/t22-,23+,24-/m0/s1	CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F				lincs	LSM-42278;	;formula	C25H30FN3O2
chebi:62463				7,9,9'-tri-cis-neurosporene		proneurosporene	538.88850	tri-cis-neurosporene	7-cis,9-cis,9'-cis-7',8'-dihydro-psi,psi-carotene	7,9,9'-tricis-neurosporene	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\\C=C/C=C(\\C)CCC=C(C)C	7,9,9'-tri-cis-neurosporene	ATCICVFRSJQYDV-IFJQPPEWSA-N	C40H58	(9Z,7'Z,9'Z)-7,8-dihydro-psi,psi-carotene	InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-				pmid	8617254	15503129;	;formula	C40H58;	;reaxys	2340626
chebi:78706				(8Z,11Z)-icosadienoic acid		8Z,11Z-eicosadienoic acid	(8Z,11Z)-eicosa-8,11-dienoic acid	(8Z,11Z)-eicosadienoic acid	CCCCCCCC\\C=C/C\\C=C/CCCCCCC(O)=O	XUJWOMMOEOHPFP-UTJQPWESSA-N	InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13H,2-8,11,14-19H2,1H3,(H,21,22)/b10-9-,13-12-	C20:2n-9,12	(8Z,11Z)-icosa-8,11-dienoic acid	C20H36O2	20:2(omega-9), all-cis	308.49860		chebi:72850		reaxys	15479753;	;pmid	24184513;	;formula	C20H36O2;	;lipid_maps_instance	LMFA01030377
chebi:126409				(6R,7R,8R)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C24H25N3O3	GFTMAWDXPFZQQI-QNWVGRARSA-N	InChI=1S/C24H25N3O3/c1-2-3-4-6-17-8-10-18(11-9-17)23-20-14-26(15-22(29)27(20)21(23)16-28)24(30)19-7-5-12-25-13-19/h5,7-13,20-21,23,28H,2-3,14-16H2,1H3/t20-,21-,23+/m0/s1	403.475	CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CN=CC=C4				lincs	LSM-37974;	;formula	C24H25N3O3
chebi:71008				3-dehydrotetradecasphinganine(1+)		244.39300	InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)13(15)12-16/h13,16H,2-12,15H2,1H3/p+1/t13-/m0/s1	C14 3-dehydrosphinganine(1+)	C14H30NO2	3-oxotetradecasphinganine	GFRQGVULYBEAES-ZDUSSCGKSA-O	CCCCCCCCCCCC(=O)[C@@H]([NH3+])CO	3-ketotetradecasphinganine	(2S)-1-hydroxy-3-oxotetradecan-2-aminium		chebi:84411		formula	C14H30NO2
chebi:72301				globostellatic acid A		InChI=1S/C32H44O7/c1-19(10-9-15-29(4,5)38)11-12-22(34)20(2)27-23(35)18-25-30(6)17-14-26(39-21(3)33)32(8,28(36)37)24(30)13-16-31(25,27)7/h9-12,15,24-26,38H,13-14,16-18H2,1-8H3,(H,36,37)/b12-11+,15-9+,19-10+,27-20+/t24-,25+,26-,30+,31+,32-/m1/s1	C32H44O7	540.68760	FCEBMUDWBVZUAU-JZOYBAOCSA-N	[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\\C3=C(\\C)C(=O)\\C=C\\C(C)=C\\C=C\\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C(O)=O	(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-(acetyloxy)-3-[(4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid		chebi:47622	chebi:51689	chebi:35951		reaxys	8529059;	;formula	C32H44O7
chebi:127784				1-[(1R,2aR,8bR)-4-(4-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone		390.430	CC(=O)N1[C@H]2CN(C3=CC=CC=C3[C@H]2[C@@H]1CO)S(=O)(=O)C4=CC=C(C=C4)F	KXLUOHYQIRXECE-GBESFXJTSA-N	InChI=1S/C19H19FN2O4S/c1-12(24)22-17-10-21(27(25,26)14-8-6-13(20)7-9-14)16-5-3-2-4-15(16)19(17)18(22)11-23/h2-9,17-19,23H,10-11H2,1H3/t17-,18-,19+/m0/s1	C19H19FN2O4S				lincs	LSM-39340;	;formula	C19H19FN2O4S
chebi:48268				1H-azepino[5,4,3-cd]indole		DXGYZOISMWKYNC-UHFFFAOYSA-N	1H-azepino[5,4,3-cd]indole	c1cc2cnccc3c[nH]c(c1)c23	InChI=1S/C11H8N2/c1-2-8-6-12-5-4-9-7-13-10(3-1)11(8)9/h1-7,13H	C11H8N2	168.19470				formula	C11H8N2
chebi:9954				Verbenalin		COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@H]12	C17H24O10	InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1	Cornin (glycoside)	388.367	HLXRWTJXGMHOFN-XJSNKYLASA-N	Verbenalin				cas	548-37-8;	;kegg	C09802;	;knapsack	C00003102;	;formula	C17H24O10
chebi:104170				(4-fluorophenyl)-[4-(4-phenylcyclohexyl)-1-piperazinyl]methanone		C1CC(CCC1C2=CC=CC=C2)N3CCN(CC3)C(=O)C4=CC=C(C=C4)F	366.473	MSXNTDQMFQNMMD-UHFFFAOYSA-N	C23H27FN2O	InChI=1S/C23H27FN2O/c24-21-10-6-20(7-11-21)23(27)26-16-14-25(15-17-26)22-12-8-19(9-13-22)18-4-2-1-3-5-18/h1-7,10-11,19,22H,8-9,12-17H2				lincs	LSM-15534;	;formula	C23H27FN2O
chebi:90135				2,4,6-trimethylphenylalanine		CRNOZLNQYAUXRK-UHFFFAOYSA-N	C12H17NO2	O=C(O)C(N)CC1=C(C=C(C=C1C)C)C	2,4,6-trimethylphenylalanine	2-amino-3-(2,4,6-trimethylphenyl)propanoic acid	207.269	InChI=1S/C12H17NO2/c1-7-4-8(2)10(9(3)5-7)6-11(13)12(14)15/h4-5,11H,6,13H2,1-3H3,(H,14,15)		chebi:83925		formula	C12H17NO2
chebi:67718				Kibalaurifenone		InChI=1S/C21H26O3/c1-12-14-6-7-16-18-15(8-10-21(14,16)19(23)24-12)20(2)9-4-3-5-13(20)11-17(18)22/h3,5,11-12,14-16,18H,4,6-10H2,1-2H3/t12-,14+,15-,16-,18+,20-,21-/m0/s1	FVIRPNCHURITSK-AUEZAFRDSA-N	326.42930	[H][C@]12CC[C@@]3([H])[C@]4([H])C(=O)C=C5C=CCC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C	C21H26O3	pregn-3,5-diene-7-one-18,20-lactone		chebi:26766		pmid	21443172;	;formula	C21H26O3
chebi:78256				oryzalexin D		ent-sandaracopimaradien-3alpha,7beta-diol	3alpha,7beta-dihydroxy-ent-sandaracopimaradiene	CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3[C@@H](O)C[C@H]12	HRWWBCRSPUEXDM-XTMWUNHTSA-N	(3alpha,5beta,7beta,9beta,10alpha)-pimara-8(14),15-diene-3,7-diol	C20H32O2	304.46690	InChI=1S/C20H32O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15+,16-,17-,19-,20+/m1/s1	oryzalexin D				cas	110268-98-9;	;metacyc	CPD-16612;	;pmid	23795884;	;formula	C20H32O2;	;reaxys	7000509
chebi:130944				1-[(2R,3S)-2-(hydroxymethyl)-3-[4-(3-methylphenyl)phenyl]-1-methylsulfonyl-1,6-diazaspiro[3.3]heptan-6-yl]-1-propanone		C23H28N2O4S	CCC(=O)N1CC2(C1)[C@H]([C@@H](N2S(=O)(=O)C)CO)C3=CC=C(C=C3)C4=CC(=CC=C4)C	InChI=1S/C23H28N2O4S/c1-4-21(27)24-14-23(15-24)22(20(13-26)25(23)30(3,28)29)18-10-8-17(9-11-18)19-7-5-6-16(2)12-19/h5-12,20,22,26H,4,13-15H2,1-3H3/t20-,22-/m0/s1	FPWPEMULKRPRSL-UNMCSNQZSA-N	428.546				lincs	LSM-42492;	;formula	C23H28N2O4S
chebi:126877				(1S)-1-(hydroxymethyl)-7-methoxy-1'-[oxo(2-pyrazinyl)methyl]-N-propan-2-yl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		InChI=1S/C26H32N6O4/c1-16(2)29-25(35)32-15-26(6-10-31(11-7-26)24(34)20-13-27-8-9-28-20)22-18-5-4-17(36-3)12-19(18)30-23(22)21(32)14-33/h4-5,8-9,12-13,16,21,30,33H,6-7,10-11,14-15H2,1-3H3,(H,29,35)/t21-/m1/s1	492.571	CC(C)NC(=O)N1CC2(CCN(CC2)C(=O)C3=NC=CN=C3)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC	C26H32N6O4	FKOSOIDZXAWLFY-OAQYLSRUSA-N				lincs	LSM-38440;	;formula	C26H32N6O4
chebi:107157				N2-(2-furanylmethyl)-5-nitro-6-(1-pyrrolidinyl)pyrimidine-2,4-diamine		InChI=1S/C13H16N6O3/c14-11-10(19(20)21)12(18-5-1-2-6-18)17-13(16-11)15-8-9-4-3-7-22-9/h3-4,7H,1-2,5-6,8H2,(H3,14,15,16,17)	C1CCN(C1)C2=C(C(=NC(=N2)NCC3=CC=CO3)N)[N+](=O)[O-]	C13H16N6O3	304.305	JLQKIPRBSDZAAV-UHFFFAOYSA-N				lincs	LSM-18511;	;formula	C13H16N6O3
chebi:99562				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(4-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		InChI=1S/C29H39N3O7S/c1-37-24-7-10-26(11-8-24)40(35,36)32-18-23(33)19-38-20-28-27(32)12-9-25(39-28)15-29(34)30-22-13-14-31(17-22)16-21-5-3-2-4-6-21/h2-8,10-11,22-23,25,27-28,33H,9,12-20H2,1H3,(H,30,34)/t22-,23-,25+,27+,28-/m0/s1	573.703	IXXIZSABFJAVRH-FMMIPFRLSA-N	COC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)N[C@H]4CCN(C4)CC5=CC=CC=C5)O	C29H39N3O7S		chebi:35358		lincs	LSM-10941;	;formula	C29H39N3O7S
chebi:112422				N-[3-(7-methyl-2-imidazo[1,2-a]pyridinyl)phenyl]-2-thiophenecarboxamide		AKDCLHAYVVMHFB-UHFFFAOYSA-N	CC1=CC2=NC(=CN2C=C1)C3=CC(=CC=C3)NC(=O)C4=CC=CS4	InChI=1S/C19H15N3OS/c1-13-7-8-22-12-16(21-18(22)10-13)14-4-2-5-15(11-14)20-19(23)17-6-3-9-24-17/h2-12H,1H3,(H,20,23)	C19H15N3OS	333.409				lincs	LSM-23834;	;formula	C19H15N3OS
chebi:28164		chebi:3662	chebi:23207		5,6beta-epoxy-5beta-cholestan-3beta-ol		(3-beta,5-beta,6-beta)-5,6-Epoxycholestan-3-ol	5,6beta-epoxy-cholesterol	PRYIJAGAEJZDBO-DTLXENBRSA-N	Cholesterol-5beta,6beta-epoxide	[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@]44C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	5beta,6beta-Epoxycholestan-3beta-ol	402.65294	InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1	5,6beta-Epoxy-5beta-cholestan-3beta-ol	C27H46O2	5,6beta-epoxy-5beta-cholestan-3beta-ol		chebi:32955	chebi:36836		beilstein	89509;	;cas	4025-59-6;	;kegg	C05418;	;formula	C27H46O2;	;lipid_maps_instance	LMST01010010
chebi:228				(4R,7R)-4-isopropenyl-7-methyloxepan-2-one		168.23284	(4R,7R)-7-methyl-4-(1-methylethenyl)oxepan-2-one	(4R,7R)-7-methyl-4-(1-methylethen-1-yl)oxepan-2-one	DNWZWUWUDAGNJB-RKDXNWHRSA-N	(4R,7R)-7-methyl-4-(prop-1-en-2-yl)oxepan-2-one	C10H16O2	(4R,7R)-4-isopropenyl-7-methyloxepan-2-one	InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1	(4R,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone	C[C@@H]1CC[C@H](CC(=O)O1)C(C)=C		chebi:50238		kegg	C11402;	;reaxys	11141198;	;formula	C10H16O2
chebi:127049				1-[(1R)-1'-acetyl-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-propanone		CCC(=O)N1CC2(CN(C2)C(=O)C)C3=C([C@@H]1CO)NC4=C3C=CC(=C4)OC	InChI=1S/C20H25N3O4/c1-4-17(26)23-11-20(9-22(10-20)12(2)25)18-14-6-5-13(27-3)7-15(14)21-19(18)16(23)8-24/h5-7,16,21,24H,4,8-11H2,1-3H3/t16-/m0/s1	C20H25N3O4	371.431	SIOVSAKWBBHVEW-INIZCTEOSA-N				lincs	LSM-38612;	;formula	C20H25N3O4
chebi:81822				boscalid		2-chloro-N-(4'-chlorobiphenyl-2-yl)nicotinamide	WYEMLYFITZORAB-UHFFFAOYSA-N	C18H12Cl2N2O	343.20700	2-chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)-3-pyridinecarboxamide	2-chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)pyridine-3-carboxamide	InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)	Clc1ccc(cc1)-c1ccccc1NC(=O)c1cccnc1Cl		chebi:25529		pesticides	boscalid;	;kegg	C18547;	;formula	C18H12Cl2N2O;	;cas	188425-85-6;	;pmid	24901961	24893153	24711278	24380616	24936710;	;reaxys	10092464
chebi:51761				azidocillin sodium		sodium (2S,5R,6R)-6-{[(2R)-2-azido-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	sodium 2,2-dimethyl-6beta-[(2R)-2-azido-2-phenylacetamido]penam-3alpha-carboxylate	azidocillin natrium	DKUPMJBOYNDXNY-YWUHCJSESA-M	InChI=1S/C16H17N5O4S.Na/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8;/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1	Globacillin	Longatren	397.38531	[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])c1ccccc1)C([O-])=O	Nalpen	C16H16N5NaO4S	azidocillin sodium salt				cas	35334-12-4;	;formula	C16H16N5NaO4S
chebi:132744				lysophosphatidic acid 16:0		LPA(16:0)	C19H39O7P	PA 16:0_0:0	170.058	LPA 16:0	Lysophosphatidic acid(16:0)	[C@](CO*)(O*)([H])COP(O)(=O)O		chebi:132742		formula	C19H39O7P
chebi:110689				(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxopropylamino)-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		462.583	MRVBJXLMKDIORH-WWMYMODYSA-N	InChI=1S/C24H38N4O5/c1-8-22(29)26-18-9-10-20-19(11-18)23(30)27(6)13-21(32-7)16(4)12-28(17(5)14-33-20)24(31)25-15(2)3/h9-11,15-17,21H,8,12-14H2,1-7H3,(H,25,31)(H,26,29)/t16-,17+,21+/m1/s1	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)NC(C)C)C	C24H38N4O5		chebi:24995		lincs	LSM-22134;	;formula	C24H38N4O5
chebi:122449				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		C1CC1C(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=NC=CS3	RVRNWRREFDZYAW-WOPDTQHZSA-N	InChI=1S/C15H19N3O4S/c19-8-12-11(17-14(21)9-1-2-9)4-3-10(22-12)7-13(20)18-15-16-5-6-23-15/h3-6,9-12,19H,1-2,7-8H2,(H,17,21)(H,16,18,20)/t10-,11+,12+/m1/s1	C15H19N3O4S	337.396				lincs	LSM-33892;	;formula	C15H19N3O4S
chebi:80187				4-Hydroxymyxol		C40H56O4	InChI=1S/C40H56O4/c1-29(18-13-20-31(3)21-15-23-33(5)25-27-37(42)40(9,10)44)16-11-12-17-30(2)19-14-22-32(4)24-26-35-34(6)38(43)36(41)28-39(35,7)8/h11-27,36-38,41-44H,28H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,29-16+,30-17+,31-20+,32-22+,33-23+/t36-,37-,38?/m0/s1	BOVRCQYBOHNUIF-GPAYNWNWSA-N	600.87020	CC(\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@H](O)C(C)(C)O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(O)[C@@H](O)CC1(C)C				kegg	C15932;	;formula	C40H56O4
chebi:109270				3-(2-methoxy-6-methyl-3-pyridinyl)-5-(2-methoxyphenyl)-1,2,4-oxadiazole		CC1=NC(=C(C=C1)C2=NOC(=N2)C3=CC=CC=C3OC)OC	InChI=1S/C16H15N3O3/c1-10-8-9-12(15(17-10)21-3)14-18-16(22-19-14)11-6-4-5-7-13(11)20-2/h4-9H,1-3H3	COTBDPHBVPAEOX-UHFFFAOYSA-N	C16H15N3O3	297.309				lincs	LSM-20667;	;formula	C16H15N3O3
chebi:31870				Mycobactin S		DQMISKWZRFJSGS-OGLMXYFKSA-N	InChI=1S/C44H69N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-40(52)48(56)29-22-21-26-36(46-41(53)37-32-58-42(47-37)34-24-18-19-27-38(34)50)44(55)59-33(2)31-39(51)45-35-25-20-23-30-49(57)43(35)54/h17-19,24,27-28,33,35-37,50,56-57H,3-16,20-23,25-26,29-32H2,1-2H3,(H,45,51)(H,46,53)/b28-17+	828.048	CCCCCCCCCCCCCCC\\C=C\\C(=O)N(O)CCCCC(NC(=O)C1COC(=N1)c1ccccc1O)C(=O)OC(C)CC(=O)NC1CCCCN(O)C1=O	Mycobactin S	C44H69N5O10		chebi:23643		cas	26769-11-9;	;kegg	C12216;	;formula	C44H69N5O10
chebi:98589				LSM-9968		C27H34N4O5S	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@@H](C)CO	JSYMGQYFJZOBEJ-RNHFSVANSA-N	526.650	InChI=1S/C27H34N4O5S/c1-19-13-31(20(2)16-32)27(33)24-12-8-7-11-23(24)22-10-6-5-9-21(22)17-36-25(19)14-30(4)37(34,35)26-15-29(3)18-28-26/h5-12,15,18-20,25,32H,13-14,16-17H2,1-4H3/t19-,20+,25+/m1/s1				lincs	LSM-9968;	;formula	C27H34N4O5S
chebi:116324				3-[[[[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-6-quinazolinyl]amino]-oxomethyl]amino]propanoic acid ethyl ester		442.896	CCOC(=O)CCNC(=O)NC1=CC2=C(C=C1)N=C(N(C2=O)CC3=CC=C(C=C3)Cl)C	InChI=1S/C22H23ClN4O4/c1-3-31-20(28)10-11-24-22(30)26-17-8-9-19-18(12-17)21(29)27(14(2)25-19)13-15-4-6-16(23)7-5-15/h4-9,12H,3,10-11,13H2,1-2H3,(H2,24,26,30)	RFBPBRWPSOSLOB-UHFFFAOYSA-N	C22H23ClN4O4				lincs	LSM-27778;	;formula	C22H23ClN4O4
chebi:102509				(2R,3S,4S)-1-ethylsulfonyl-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		CCS(=O)(=O)N1[C@@H]([C@H]([C@@H]1C#N)C2=CC=C(C=C2)C#CC3=CC=CC=C3F)CO	398.452	UCQARJGLVBPITC-HBMCJLEFSA-N	InChI=1S/C21H19FN2O3S/c1-2-28(26,27)24-19(13-23)21(20(24)14-25)17-11-8-15(9-12-17)7-10-16-5-3-4-6-18(16)22/h3-6,8-9,11-12,19-21,25H,2,14H2,1H3/t19-,20+,21-/m0/s1	C21H19FN2O3S				lincs	LSM-13858;	;formula	C21H19FN2O3S
chebi:127284				[(3aS,4S,9bS)-8-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC=C(C=C4)F)S(=O)(=O)C5=CC=C(C=C5)OC)CO	C26H27FN2O4S	InChI=1S/C26H27FN2O4S/c1-28-24-12-5-18(17-3-6-19(27)7-4-17)15-23(24)26-22(25(28)16-30)13-14-29(26)34(31,32)21-10-8-20(33-2)9-11-21/h3-12,15,22,25-26,30H,13-14,16H2,1-2H3/t22-,25+,26-/m0/s1	482.569	PQJWBSIFBZYFSG-DFCKQENNSA-N				lincs	LSM-38844;	;formula	C26H27FN2O4S
chebi:2210				6-methoxyaromadendrin 3-O-acetate		360.31480	(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl acetate	COc1c(O)cc2O[C@@H]([C@@H](OC(C)=O)C(=O)c2c1O)c1ccc(O)cc1	InChI=1S/C18H16O8/c1-8(19)25-18-15(23)13-12(7-11(21)17(24-2)14(13)22)26-16(18)9-3-5-10(20)6-4-9/h3-7,16,18,20-22H,1-2H3/t16-,18+/m1/s1	3,5,7,4'-Tetrahydroxy-6-methoxyflavanone 3-acetate	SZKFMAOEZUMSRT-AEFFLSMTSA-N	C18H16O8		chebi:47622	chebi:38738	chebi:38739		cas	130926-71-5;	;kegg	C09764;	;knapsack	C00000979;	;formula	C18H16O8;	;reaxys	4211811
chebi:90833				5-hydroperoxy-15-HETE		C20H32O5	InChI=1S/C20H32O5/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(25-24)16-12-17-20(22)23/h5-8,10-11,14-15,18-19,21,24H,2-4,9,12-13,16-17H2,1H3,(H,22,23)/b7-5-,8-6-,14-10+,15-11+	AZHSPOPOMNJPFD-PCTZFDORSA-N	C(CCC)CC(/C=C/C=C\\C\\C=C/C=C/C(CCCC(O)=O)OO)O	5-Hp-15-HETE	(6E,8Z,11Z,13E)-5-hydroperoxy-15-hydroxyicosa-6,8,11,13-tetraenoic acid	352.466		chebi:64009	chebi:15904	chebi:24654	chebi:26208	chebi:23899		pmid	8615788;	;formula	C20H32O5
chebi:130473				(3-fluorophenyl)-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		C23H24FN3O3	STBWPYRDRIUAJO-SFHVURJKSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CN(C4)C(=O)C5=CC(=CC=C5)F)CO	409.454	InChI=1S/C23H24FN3O3/c1-26-19-9-16(30-2)6-7-17(19)20-21(26)18(10-28)25-11-23(20)12-27(13-23)22(29)14-4-3-5-15(24)8-14/h3-9,18,25,28H,10-13H2,1-2H3/t18-/m0/s1				lincs	LSM-42022;	;formula	C23H24FN3O3
chebi:50591				4beta-methylzymosterol-4alpha-carboxylic acid		4alpha-Carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol	(3beta,4alpha,5alpha)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid	4alpha-carboxy-4beta-methyl-cholesta-8,24-dien-3beta-ol	4alpha-carboxy-4beta-methyl-zymosterol	3beta-hydroxy-4-methyl-5alpha-cholesta-8,24-diene-4alpha-carboxylic acid	442.67374	MYWAIWDQTCHPTH-LJAIZBFVSA-N	[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]1([H])CC3)[C@H](C)CCC=C(C)C	InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1	C29H46O3		chebi:35348		kegg	C15808;	;formula	C29H46O3;	;lipid_maps_instance	LMST01010150
chebi:85353				CDP-1-stearoyl-2-oleoyl-sn-glycerol(2-)		BZFPCBWCAKHOFP-ABELOIHJSA-L	5'-O-[({[(2R)-3-(octadecanoyloxy)-2-{[(9Z)-octadec-9-enoyl]oxy}propoxy]phosphinato}oxy)phosphinato]cytidine	InChI=1S/C48H87N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h18,20,35-36,40-41,45-47,54-55H,3-17,19,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-2/b20-18-/t40-,41-,45-,46-,47-/m1/s1	1006.14820	C48H85N3O15P2	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC		chebi:58332		formula	C48H85N3O15P2
chebi:100596				(2R,3S,4S)-1-[2-(dimethylamino)-1-oxoethyl]-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]-2-azetidinecarbonitrile		CN(C)CC(=O)N1[C@@H]([C@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CC=CC=C3OC)CO	IQHJIJSRQPJLPZ-JQVVWYNYSA-N	379.453	InChI=1S/C22H25N3O3/c1-24(2)13-21(27)25-18(12-23)22(19(25)14-26)16-10-8-15(9-11-16)17-6-4-5-7-20(17)28-3/h4-11,18-19,22,26H,13-14H2,1-3H3/t18-,19+,22-/m0/s1	C22H25N3O3				lincs	LSM-11970;	;formula	C22H25N3O3
chebi:27927		chebi:24383	chebi:5470		glycogen (amylose chain)-(1->6)-alpha-D-glucose		Glycogen amylose chain-1,6-alpha-D-glucose	glycogen amylose chain-1,6-alpha-D-glucose		chebi:24384		kegg	C05743
chebi:116999				[4,5-bis[(4-methoxyphenyl)imino]-3-phenyl-2-sulfanylidene-1-imidazolidinyl]-(4-chlorophenyl)methanone		C30H23ClN4O3S	InChI=1S/C30H23ClN4O3S/c1-37-25-16-12-22(13-17-25)32-27-28(33-23-14-18-26(38-2)19-15-23)35(29(36)20-8-10-21(31)11-9-20)30(39)34(27)24-6-4-3-5-7-24/h3-19H,1-2H3	USQMHIHTNWBJRO-UHFFFAOYSA-N	COC1=CC=C(C=C1)N=C2C(=NC3=CC=C(C=C3)OC)N(C(=S)N2C4=CC=CC=C4)C(=O)C5=CC=C(C=C5)Cl	555.049				lincs	LSM-28447;	;formula	C30H23ClN4O3S
chebi:89594				PC(18:1(9Z)/P-18:0)		Phosphatidylcholine(36:1)	PC(18:1n9/18:0)	Phosphatidylcholine(18:1n9/18:0)	GPCho(36:1)	GPCho(18:1w9/18:0)	Phosphatidylcholine(18:1/18:0)	Lecithin	Phosphatidylcholine(18:1w9/18:0)	772.132	PC(18:1w9/18:0)	GPCho(18:1/18:0)	PC(18:1/18:0)	PC(36:1)	HTJGKEVKFGCWNR-DVBGXPIKSA-N	C(C(COC(CCCCCCC/C=C\\CCCCCCCC)=O)O/C=C\\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	GPCho(18:1n9/18:0)	C44H86NO7P	trimethyl[2-({2-[(1Z)-octadec-1-en-1-yloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphonato}oxy)ethyl]azanium	1-Oleoyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphocholine	InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3/b23-21-,39-36-	PC aa C36:1		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08127;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H86NO7P;	;pmid	24023812
chebi:86885				lignin cw compound-53		CC(C1=CC(=C(C(=C1)OC)OCC(C2=CC(=C(C(=C2)OC)OC)OC)=O)OC)=O	InChI=1S/C21H24O8/c1-12(22)13-7-18(26-4)21(19(8-13)27-5)29-11-15(23)14-9-16(24-2)20(28-6)17(10-14)25-3/h7-10H,11H2,1-6H3	IXGZCYMUMDBCJT-UHFFFAOYSA-N	404.147117728	C21H24O8		chebi:76224		formula	C21H24O8
chebi:35045				10-undecenoic acid		184.27530	C11H20O2	10-hendecenoic acid	Undecen-10-saeure	acido 10-undecenoico	undecelinic acid	Undecenoic acid	FRPZMMHWLSIFAZ-UHFFFAOYSA-N	acide 10-undecanoique	omega-hendecenoic acid	undec-10-enoic acid	acide 10-undecylique	10-undecenoic acid	undecen-10-acid-1	10-undecylenic acid	omega-undecenoic acid	InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)	10-Undecensaeure	OC(=O)CCCCCCCCC=C		chebi:39448		wikipedia	Undecylenic_acid;	;beilstein	1762631;	;kegg	D02159	C13910;	;hmdb	HMDB33724;	;gmelin	408390;	;formula	C11H20O2;	;lipid_maps_instance	LMFA01030036;	;cas	112-38-9;	;pmid	22947450	20270055	19650106;	;reaxys	1762631
chebi:61861				beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc		IMUXSEIZZDSXJV-XGNLZIPQSA-N	C52H88N2O41	1397.24390	beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C52H88N2O41/c1-11(61)53-21-27(67)42(93-50-35(75)30(70)24(64)14(4-56)85-50)19(83-45(21)80)9-81-47-38(78)33(73)41(18(8-60)89-47)92-52-39(79)44(26(66)16(6-58)87-52)95-46-22(54-12(2)62)28(68)43(94-51-36(76)31(71)25(65)15(5-57)86-51)20(90-46)10-82-48-37(77)32(72)40(17(7-59)88-48)91-49-34(74)29(69)23(63)13(3-55)84-49/h13-52,55-60,63-80H,3-10H2,1-2H3,(H,53,61)(H,54,62)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45-,46+,47-,48-,49+,50+,51+,52+/m1/s1	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O				pmid	18678667;	;formula	C52H88N2O41
chebi:29580				Esmeraldic acid		Esmeraldic acid	InChI=1S/C30H22N4O5/c1-13-15-6-3-10-20-28(15)34(21-11-5-8-17(29(36)37)25(21)32-20)22-12-18(30(38)39)26-27(23(13)22)33-24-16(14(2)35)7-4-9-19(24)31-26/h3-14,32,35H,1-2H3,(H,36,37)(H,38,39)	CC(O)c1cccc2nc3c(cc4N5c6cccc(C(O)=O)c6Nc6cccc(C(C)c4c3nc12)c56)C(O)=O	518.521	C30H22N4O5	WTSDJSFJEHPIOD-UHFFFAOYSA-N				kegg	C12116;	;formula	C30H22N4O5
chebi:61399				canertinib		N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide	CI-1033	485.93800	InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)	OMZCMEYTWSXEPZ-UHFFFAOYSA-N	Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl	canertinib	C24H25ClFN5O3				cas	267243-28-7;	;lincs	LSM-1120;	;pmid	11706399	15534081;	;formula	C24H25ClFN5O3
chebi:2853				artemorin		Artemorin	C15H20O3	C\\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@H](O)CC1	InChI=1S/C15H20O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,12-14,16H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1	(7R,10E)-7-hydroxy-10-methyl-3,6-bis(methylidene)-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2(3H)-one	248.31750	JNHKVMWTQCZYHK-CVZWCJCVSA-N		chebi:73011		beilstein	1623173;	;kegg	C09345;	;formula	C15H20O3;	;cas	64845-92-7;	;pmid	6476889;	;knapsack	C00003222;	;reaxys	1623173
chebi:62446				soyasapogenol E 3-O-beta-glucuronate		631.81650	soyasapogenol E 3-O-beta-glucuronide(1-)	soyasapogenol E 3-O-beta-D-glucuronate	C36H55O9	(3beta)-24-hydroxy-22-oxoolean-12-en-3-yl beta-D-glucopyranosiduronate	InChI=1S/C36H56O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-22,24-28,30,37,39-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1	[H][C@@]12CC(C)(C)CC(=O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C	CBJRVPYJFXDQDY-YHYIZMBSSA-M		chebi:63551	chebi:35757		pmid	12172845;	;formula	C36H55O9
chebi:66654				(+)-makassaric acid		410.58880	[H][C@@]12CC[C@@]3(C)[C@H](Cc4cc(ccc4O)C(O)=O)C(C)=CC[C@]3([H])[C@@]1(C)CCCC2(C)C	InChI=1S/C27H38O3/c1-17-7-10-23-26(4,14-11-22-25(2,3)12-6-13-27(22,23)5)20(17)16-19-15-18(24(29)30)8-9-21(19)28/h7-9,15,20,22-23,28H,6,10-14,16H2,1-5H3,(H,29,30)/t20-,22+,23+,26+,27+/m1/s1	4-hydroxy-3-{[(1R,4aR,4bS,8aS,10aS)-2,4b,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl}benzoic acid	VIOMEESUKISOEL-XDEZJFBHSA-N	3-{[(14beta)-8,13-dimethylpodocarp-12-en-14-yl]methyl}-4-hydroxybenzoic acid	C27H38O3		chebi:25389		pmid	15620270;	;formula	C27H38O3;	;reaxys	11308967
chebi:38750				ethyl hydroxy(phenyl)acetate		C10H12O3	180.20048	CCOC(=O)C(O)c1ccccc1	SAXHIDRUJXPDOD-UHFFFAOYSA-N	Ethyl phenylglycolate	InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3	ethyl hydroxy(phenyl)acetate		chebi:35681	chebi:23990		cas	774-40-3;	;beilstein	975233;	;formula	C10H12O3
chebi:85219				N-stearoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-)		LIPZZWCCANYPKE-DJEJVYNPSA-M	InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)42-35-36-49-51(46,47)50-38-39(43)37-48-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39,43H,3-17,19,21-38H2,1-2H3,(H,42,44)(H,46,47)/p-1/b20-18-/t39-/m1/s1	CCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\\C=C/CCCCCCCC	C41H79NO8P	(2R)-2-hydroxy-3-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(octadecanoylamino)ethyl phosphate	N-octadecanoyl-1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine(1-)	745.04220	1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(N-octadecanoyl)-ethanolamine		chebi:85216		pmid	16818490;	;formula	C41H79NO8P
chebi:73778				eriosemaone C		XFFLLCTVQRLAND-VWLOTQADSA-N	CC(C)=CCc1c2OC(C)(C)C=Cc2cc2C(=O)C[C@H](Oc12)c1c(O)c(O)cc(c1O)-c1ccc(O)cc1O	(8S)-2,2-dimethyl-10-(3-methylbut-2-en-1-yl)-8-(2,2',4,4',5-pentahydroxybiphenyl-3-yl)-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-6-one	C31H30O8	InChI=1S/C31H30O8/c1-15(2)5-7-19-29-16(9-10-31(3,4)39-29)11-21-23(34)14-25(38-30(19)21)26-27(36)20(13-24(35)28(26)37)18-8-6-17(32)12-22(18)33/h5-6,8-13,25,32-33,35-37H,7,14H2,1-4H3/t25-/m0/s1	530.56510	(S)-2',3',6'-Trihydroxy-8-prenyl-5'-(2,4-dihydroxyphenyl)-6'',6''-dimethylpyrano[2'',3'':7,6]flavanone		chebi:38739	chebi:74632		reaxys	7325384;	;formula	C31H30O8;	;lipid_maps_instance	LMPK12140004
chebi:66715				Pacificin K(rel)		rel-(1S,2S,4R,9S,10S)-2-Hydroxy-2,6,9-trimethyl-9-(4-methyl-3-penten-1-yl)bicyclo[8.1.0]undec-5-en-4-ylacetate	LQNQQEXNXLBURL-WTDFRTEQSA-N	348.51940	InChI=1S/C22H36O3/c1-15(2)8-7-10-21(5)11-9-16(3)12-18(25-17(4)23)14-22(6,24)20-13-19(20)21/h8,12,18-20,24H,7,9-11,13-14H2,1-6H3/b16-12+/t18-,19-,20-,21-,22-/m0/s1	[H][C@]12C[C@]1([H])[C@@](C)(CCC=C(C)C)CC\\C(C)=C\\[C@@H](C[C@]2(C)O)OC(C)=O	C22H36O3		chebi:26878		pmid	17541187;	;formula	C22H36O3
chebi:95466				N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide		C34H34N4O6	CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@H](CC[C@H](O4)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6)N(C3=O)C	InChI=1S/C34H34N4O6/c1-21-16-28(37-44-21)33(40)36-25-12-15-30-27(17-25)34(41)38(2)29-14-13-26(43-31(29)20-42-30)18-32(39)35-19-22-8-10-24(11-9-22)23-6-4-3-5-7-23/h3-12,15-17,26,29,31H,13-14,18-20H2,1-2H3,(H,35,39)(H,36,40)/t26-,29-,31-/m0/s1	594.658	COTLGVLRTBZUTQ-CRFLUJQRSA-N				lincs	LSM-6845;	;formula	C34H34N4O6
chebi:83544				imidacloprid-urea		C9H10ClN3O	ADWTYURAFSWNSU-UHFFFAOYSA-N	Clc1ccc(CN2CCNC2=O)cn1	211.64800	InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)	1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one		chebi:39172		reaxys	5431580;	;formula	C9H10ClN3O;	;pmid	12405782	11464790	10693053
chebi:109075				(3,5-dimethyl-1-pyrazolyl)-(2-ethyl-4-nitro-3-pyrazolyl)methanone		CCN1C(=C(C=N1)[N+](=O)[O-])C(=O)N2C(=CC(=N2)C)C	AXDFLVHBQVEESJ-UHFFFAOYSA-N	263.253	C11H13N5O3	InChI=1S/C11H13N5O3/c1-4-14-10(9(6-12-14)16(18)19)11(17)15-8(3)5-7(2)13-15/h5-6H,4H2,1-3H3				lincs	LSM-20473;	;formula	C11H13N5O3
chebi:27701		chebi:7871	chebi:596903	chebi:521157	chebi:25811		oxytetracycline		Oxyterracin	oxitetraciclina	Oxyterracine	InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1	[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C	oxytetracyclinum	460.43400	Oxytetracycline (anhydrous)	5-Hydroxytetracycline	(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide	IWVCMVBTMGNXQD-PXOLEDIWSA-N	Oxytetracycline amphoteric	Oxytetracyclin	C22H24N2O9				wikipedia	Oxytetracycline;	;kegg	C06624;	;formula	460.43400	C22H24N2O9;	;lipid_maps_instance	LMPK07000005;	;cas	79-57-2;	;knapsack	C00017127;	;reaxys	2714587;	;pesticides	oxytetracycline;	;hmdb	HMDB14733;	;gmelin	623487;	;drugbank	DB00595;	;beilstein	2686362	2714587;	;pmid	25019386	25081007	1650428	24247133	17638695	21136283	24290103	24281679	24607684	25035320	24853528	1833366	17870541	24362004	21488905	24983832	22013404	24510709	17386724
chebi:122327				1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-3-propylurea		InChI=1S/C17H32N4O4/c1-3-6-18-17(24)19-14-5-4-13(25-15(14)12-22)11-16(23)21-9-7-20(2)8-10-21/h13-15,22H,3-12H2,1-2H3,(H2,18,19,24)/t13-,14+,15-/m0/s1	C17H32N4O4	CCCNC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CC(=O)N2CCN(CC2)C	XCSADXMQLTVTGS-ZNMIVQPWSA-N	356.461				lincs	LSM-33770;	;formula	C17H32N4O4
chebi:125705				[(3aR,4R,9bR)-8-(1-cyclohexenyl)-5-methyl-1-[(4-methyl-4H-imidazol-2-yl)sulfonyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		442.576	InChI=1S/C23H30N4O3S/c1-15-13-24-23(25-15)31(29,30)27-11-10-18-21(14-28)26(2)20-9-8-17(12-19(20)22(18)27)16-6-4-3-5-7-16/h6,8-9,12-13,15,18,21-22,28H,3-5,7,10-11,14H2,1-2H3/t15?,18-,21+,22-/m1/s1	SJMDVRHHCNYCDG-DIWMHRETSA-N	CC1C=NC(=N1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CCCCC5)N([C@H]3CO)C	C23H30N4O3S				lincs	LSM-37274;	;formula	C23H30N4O3S
chebi:99208				3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S,3R)-3-methoxy-2-methyl-4-[methyl-[[4-(2-pyridinyl)phenyl]methyl]amino]butyl]urea		InChI=1S/C29H37FN4O3/c1-21(17-34(22(2)20-35)29(36)32-26-14-12-25(30)13-15-26)28(37-4)19-33(3)18-23-8-10-24(11-9-23)27-7-5-6-16-31-27/h5-16,21-22,28,35H,17-20H2,1-4H3,(H,32,36)/t21-,22+,28-/m0/s1	508.629	C29H37FN4O3	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)CC2=CC=C(C=C2)C3=CC=CC=N3)OC	XSSRKRLNCLGOQF-TYPXCFOJSA-N				lincs	LSM-10587;	;formula	C29H37FN4O3
chebi:94922				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		594.701	InChI=1S/C35H38N4O5/c1-24-20-39(25(2)23-40)35(42)30-10-7-11-31(37-34(41)27-16-18-36-19-17-27)33(30)44-32(24)22-38(3)21-26-12-14-29(15-13-26)43-28-8-5-4-6-9-28/h4-19,24-25,32,40H,20-23H2,1-3H3,(H,37,41)/t24-,25+,32-/m0/s1	ACSVFUACEODJDN-UNTHUGQZSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	C35H38N4O5		chebi:35618		lincs	LSM-6141;	;formula	C35H38N4O5
chebi:130468				[(2S,3R,4S)-4-[(cyclobutylmethylamino)methyl]-1-(cyclopropylmethyl)-3-phenyl-2-azetidinyl]methanol		AUUWENATWORZMB-VAMGGRTRSA-N	InChI=1S/C20H30N2O/c23-14-19-20(17-7-2-1-3-8-17)18(22(19)13-16-9-10-16)12-21-11-15-5-4-6-15/h1-3,7-8,15-16,18-21,23H,4-6,9-14H2/t18-,19-,20-/m1/s1	314.466	C1CC(C1)CNC[C@@H]2[C@H]([C@H](N2CC3CC3)CO)C4=CC=CC=C4	C20H30N2O				lincs	LSM-42017;	;formula	C20H30N2O
chebi:133724				gamma-Glu-Ile(1-)		(2S)-2-azaniumyl-5-{[(1S,2S)-1-carboxylato-2-methylbutyl]amino}-5-oxopentanoate	259.279	L-gamma-glutamyl-L-isoleucinate(1-)	gamma-glutamylisoleucinate(1-)	SNCKGJWJABDZHI-ZKWXMUAHSA-M	InChI=1S/C11H20N2O5/c1-3-6(2)9(11(17)18)13-8(14)5-4-7(12)10(15)16/h6-7,9H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/p-1/t6-,7-,9-/m0/s1	C(=O)(CC[C@@H](C(=O)[O-])[NH3+])N[C@H](C([O-])=O)[C@H](CC)C	C11H19N2O5				formula	C11H19N2O5
chebi:133720				glycochenodeoxycholic acid sulfate anion		glycochenodeoxycholic acid sulfate anions				formula	
chebi:90506				1,2-di-(9Z,12Z-octadecadienoyl)-3-(beta-D-galactosyl)-sn-glycerol		O(C[C@H](OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[C@H]1[C@@H]([C@H]([C@@H](O)[C@@H](CO)O1)O)O	InChI=1S/C45H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,38-39,42-46,49-51H,3-10,15-16,21-37H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1	779.097	BROOMPUVDPTGEG-RHNBIRJRSA-N	(2S)-3-(beta-D-galactopyranosyloxy)propane-1,2-diyl (9Z,12Z,9'Z,12'Z)di-octadeca-9,12-dienoate	1,2-di-(9Z,12Z-octadecadienoyl)-3-beta-D-galactosyl-sn-glycerol	C45H78O10	1,2-dilinoleoyl-3-(beta-D-galactosyl)-sn-glycerol		chebi:17615		reaxys	7404040;	;formula	C45H78O10;	;pmid	11553816
chebi:103540				3-cyclohexyl-1-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		InChI=1S/C33H55N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24-,25+,30+/m0/s1	STZYNHZFNFWBAK-ZQIPMTRKSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	C33H55N5O6	617.821		chebi:24995		lincs	LSM-14884;	;formula	C33H55N5O6
chebi:74052				His-Lys		N(alpha)-L-histidyl-L-lysine	NCCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O	CZVQSYNVUHAILZ-UWVGGRQHSA-N	HK	283.32680	histidyllysine	N(2)-L-histidyl-L-lysine	L-His-L-Lys	C12H21N5O3	InChI=1S/C12H21N5O3/c13-4-2-1-3-10(12(19)20)17-11(18)9(14)5-8-6-15-7-16-8/h6-7,9-10H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)/t9-,10-/m0/s1	Histidinyl-Lysine	L-histidyl-L-lysine		chebi:46761		cas	37700-85-9;	;hmdb	HMDB28890;	;reaxys	692771;	;formula	C12H21N5O3
chebi:84288				2-isopropylaminoethylamine		InChI=1S/C5H14N2/c1-5(2)7-4-3-6/h5,7H,3-4,6H2,1-2H3	N-(propan-2-yl)ethane-1,2-diamine	C5H14N2	102.17810	N-isopropylethylenediamine	CC(C)NCCN	KDRUIMNNZBMLJR-UHFFFAOYSA-N		chebi:50981	chebi:17062		cas	19522-67-9;	;reaxys	1732183;	;formula	C5H14N2
chebi:95996				N-[[(4S,5S)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@H](C)CO	InChI=1S/C30H32FN3O5S/c1-21-18-34(22(2)20-35)40(37,38)29-11-9-23(8-10-25-6-4-5-7-26(25)31)16-27(29)39-28(21)19-33(3)30(36)17-24-12-14-32-15-13-24/h4-7,9,11-16,21-22,28,35H,17-20H2,1-3H3/t21-,22+,28+/m0/s1	FRFGYBSWUNYCIP-PFPZSTESSA-N	C30H32FN3O5S	565.658				lincs	LSM-7375;	;formula	C30H32FN3O5S
chebi:80370				9-Demethylmunduserone		C18H16O6	WXQDWUQQAGHKOV-UHFFFAOYSA-N	InChI=1S/C18H16O6/c1-21-14-6-11-12(7-15(14)22-2)23-8-16-17(11)18(20)10-4-3-9(19)5-13(10)24-16/h3-7,16-17,19H,8H2,1-2H3	COc1cc2OCC3Oc4cc(O)ccc4C(=O)C3c2cc1OC	328.31600		chebi:72581		kegg	C16189;	;formula	C18H16O6
chebi:97133				LSM-8512		QNPXTRYBNJAKIP-HDYVOGQZSA-N	InChI=1S/C32H42N4O4/c1-21-17-36(22(2)19-37)32(39)30-29(25-13-8-9-14-26(25)35(30)5)24-12-7-6-11-23(24)20-40-28(21)18-34(4)31(38)27-15-10-16-33(27)3/h6-9,11-14,21-22,27-28,37H,10,15-20H2,1-5H3/t21-,22+,27+,28+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H]4CCCN4C)C5=CC=CC=C5N2C)[C@@H](C)CO	C32H42N4O4	546.701				lincs	LSM-8512;	;formula	C32H42N4O4
chebi:98812				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-methoxyacetamide		COCC(=O)N[C@H]1C=C[C@H](O[C@@H]1CO)CC(=O)N2CCCCC2	326.389	InChI=1S/C16H26N2O5/c1-22-11-15(20)17-13-6-5-12(23-14(13)10-19)9-16(21)18-7-3-2-4-8-18/h5-6,12-14,19H,2-4,7-11H2,1H3,(H,17,20)/t12-,13-,14+/m0/s1	C16H26N2O5	BHRCWANBCSKYFS-MELADBBJSA-N				lincs	LSM-10191;	;formula	C16H26N2O5
chebi:106130				N-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide		ZNXYRHHWSDGXHP-LZCXECNNSA-N	C27H36N2O6S2	InChI=1S/C27H36N2O6S2/c1-19-9-12-24(13-10-19)36(31,32)28(4)17-26-20(2)16-29(21(3)18-30)37(33,34)27-14-11-23(15-25(27)35-26)22-7-5-6-8-22/h7,9-15,20-21,26,30H,5-6,8,16-18H2,1-4H3/t20-,21+,26+/m0/s1	548.718	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@H](C)CO		chebi:35358		lincs	LSM-17491;	;formula	C27H36N2O6S2
chebi:127854				(6R,7R,8S)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		CSXAVIOBTDLUSY-WMTXJRDZSA-N	InChI=1S/C25H22FN3O3/c26-20-6-2-1-5-19(20)16-7-9-17(10-8-16)24-21-13-28(14-23(31)29(21)22(24)15-30)25(32)18-4-3-11-27-12-18/h1-12,21-22,24,30H,13-15H2/t21-,22+,24+/m0/s1	C1[C@H]2[C@H]([C@H](N2C(=O)CN1C(=O)C3=CN=CC=C3)CO)C4=CC=C(C=C4)C5=CC=CC=C5F	C25H22FN3O3	431.460				lincs	LSM-39410;	;formula	C25H22FN3O3
chebi:79406				17-Methyl-3-(2,4-cyclopentadien-1-ylidene)-5alpha-androstane-17beta-ol		C25H36O	SIECXYXJFIDLDH-JNFBOQJPSA-N	352.55270	C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(CC[C@]4(C)[C@H]3CC[C@]12C)=C1C=CC=C1	InChI=1S/C25H36O/c1-23-13-10-18(17-6-4-5-7-17)16-19(23)8-9-20-21(23)11-14-24(2)22(20)12-15-25(24,3)26/h4-7,19-22,26H,8-16H2,1-3H3/t19-,20+,21-,22-,23-,24-,25-/m0/s1				kegg	C14879;	;formula	C25H36O
chebi:84097				2-carboxymyristoyl-CoA(5-)		InChI=1S/C36H62N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-23(34(48)49)35(50)66-18-17-38-25(44)15-16-39-32(47)29(46)36(2,3)20-59-65(56,57)62-64(54,55)58-19-24-28(61-63(51,52)53)27(45)33(60-24)43-22-42-26-30(37)40-21-41-31(26)43/h21-24,27-29,33,45-46H,4-20H2,1-3H3,(H,38,44)(H,39,47)(H,48,49)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/p-5/t23?,24-,27-,28-,29+,33-/m1/s1	2-carboxytetradecanoyl-CoA	2-carboxytetradcecanoyl-CoA(5-)	LOCLARNIYQVTDB-UCXPIXOESA-I	C36H57N7O19P3S	CCCCCCCCCCCCC(C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	1016.86200	2-carboxymyristoyl-coenzyme A(5-)	2-carboxytetradcecanoyl-coenzyme A(5-)		chebi:84128		pmid	25467124;	;formula	C36H57N7O19P3S
chebi:60871				selenium(2+)		Se2+	[Se++]	selenium dication	MFSBVGSNNPNWMD-UHFFFAOYSA-N	InChI=1S/Se/q+2	78.96000	Se	Se(2+)				formula	Se
chebi:109155				2,5-dimethyl-1-(3-methylphenyl)-N-(4-methylphenyl)-3-pyrrolecarboxamide		BGFMLJRYKZBRRQ-UHFFFAOYSA-N	CC1=CC=C(C=C1)NC(=O)C2=C(N(C(=C2)C)C3=CC=CC(=C3)C)C	318.413	InChI=1S/C21H22N2O/c1-14-8-10-18(11-9-14)22-21(24)20-13-16(3)23(17(20)4)19-7-5-6-15(2)12-19/h5-13H,1-4H3,(H,22,24)	C21H22N2O				lincs	LSM-20552;	;formula	C21H22N2O
chebi:68338				3,5-dimethoxy-4-hydroxybenzyl alcohol-4-O-beta-D-glucopyranoside		RWIINOLFQCPJMH-VVSAWPALSA-N	COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4-(hydroxymethyl)-2,6-dimethoxyphenyl beta-D-glucopyranoside	C15H22O9	InChI=1S/C15H22O9/c1-21-8-3-7(5-16)4-9(22-2)14(8)24-15-13(20)12(19)11(18)10(6-17)23-15/h3-4,10-13,15-20H,5-6H2,1-2H3/t10-,11-,12+,13-,15+/m1/s1	346.32980		chebi:15734	chebi:35618	chebi:22798	chebi:22743		pmid	21192716	22032697;	;formula	C15H22O9;	;reaxys	1401009
chebi:64745				phytochelatin 3		N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(O)=O	InChI=1S/C26H41N7O14S3/c27-11(24(42)43)1-4-17(34)30-15(9-49)22(40)32-13(26(46)47)3-6-19(36)31-16(10-50)23(41)33-12(25(44)45)2-5-18(35)29-14(8-48)21(39)28-7-20(37)38/h11-16,48-50H,1-10,27H2,(H,28,39)(H,29,35)(H,30,34)(H,31,36)(H,32,40)(H,33,41)(H,37,38)(H,42,43)(H,44,45)(H,46,47)/t11-,12-,13-,14-,15-,16-/m0/s1	C26H41N7O14S3	PCOMFCPXXQONPD-QNILMXGZSA-N	L-gamma-glutamyl-L-cysteinyl-L-gamma-glutamyl-L-cysteinyl-L-gamma-glutamyl-L-cysteinylglycine	gammaGlu-Cys-gammaGlu-Cys-gammaGlu-Cys-Gly	H-(gamma-Glu-Cys)3-Gly-OH	(gamma-Glu-Cys)3-Gly	771.83700	H-gamma-L-Glu-L-Cys-gamma-L-Glu-L-Cys-gamma-L-Glu-L-Cys-Gly-OH		chebi:25676	chebi:60836		reaxys	4290191;	;formula	C26H41N7O14S3;	;pmid	19688341
chebi:111115				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		InChI=1S/C26H45N3O6S/c1-7-13-28(5)17-25-19(2)16-29(20(3)18-30)26(31)23-15-22(27-36(6,32)33)11-12-24(23)35-21(4)10-8-9-14-34-25/h11-12,15,19-21,25,27,30H,7-10,13-14,16-18H2,1-6H3/t19-,20+,21+,25-/m0/s1	C26H45N3O6S	527.719	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C	ZOEMVRGQCOXOOR-SMTRIPRVSA-N		chebi:24995		lincs	LSM-22558;	;formula	C26H45N3O6S
chebi:27397		chebi:10474	chebi:23290		cis-3-Chloroacrylic acid		C3H3ClO2	InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1-	OC(=O)\\C=C/Cl	106.508	cis-3-chloroacrylic acid	(Z)-3-chloroacrylic acid	MHMUCYJKZUZMNJ-UPHRSURJSA-N	cis-3-Chloroacrylic acid	(Z)-3-chloroprop-2-enoic acid		chebi:19982		cas	1609-93-4;	;um-bbd_compid	c0286;	;kegg	C06615;	;formula	C3H3ClO2
chebi:127089				2-(dimethylamino)-1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-methyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		400.515	CN1CC2(CCN(CC2)C(=O)CN(C)C)C3=C([C@H]1CO)NC4=C3C=CC(=C4)OC	InChI=1S/C22H32N4O3/c1-24(2)12-19(28)26-9-7-22(8-10-26)14-25(3)18(13-27)21-20(22)16-6-5-15(29-4)11-17(16)23-21/h5-6,11,18,23,27H,7-10,12-14H2,1-4H3/t18-/m1/s1	C22H32N4O3	JDLNVBUVHOBJMI-GOSISDBHSA-N				lincs	LSM-38652;	;formula	C22H32N4O3
chebi:112356				N-[4-[(4,6-dimethyl-2-pyrimidinyl)sulfamoyl]phenyl]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide		InChI=1S/C23H22N6O4S/c1-13-4-9-21(30)18(10-13)19-12-20(28-27-19)22(31)26-16-5-7-17(8-6-16)34(32,33)29-23-24-14(2)11-15(3)25-23/h4-12,27-28H,1-3H3,(H,26,31)(H,24,25,29)	CC1=CC(=C2C=C(NN2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC(=CC(=N4)C)C)C(=O)C=C1	C23H22N6O4S	478.526	INKWSVWCIRFNPH-UHFFFAOYSA-N		chebi:35358		lincs	LSM-23768;	;formula	C23H22N6O4S
chebi:116550				1-(6-methoxy-2,2,4-trimethyl-1-quinolinyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]thio]ethanone		435.541	XTWMSZMFOLXMFC-UHFFFAOYSA-N	InChI=1S/C24H25N3O3S/c1-15-6-8-17(9-7-15)22-25-26-23(30-22)31-14-21(28)27-20-11-10-18(29-5)12-19(20)16(2)13-24(27,3)4/h6-13H,14H2,1-5H3	C24H25N3O3S	CC1=CC=C(C=C1)C2=NN=C(O2)SCC(=O)N3C4=C(C=C(C=C4)OC)C(=CC3(C)C)C				lincs	LSM-28005;	;formula	C24H25N3O3S
chebi:79728				3-Methoxyestriol		UHQGCIIQUZBJAE-QKDSSNGWSA-N	Estriol 3-methyl ether	InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18+,19+/m1/s1	302.40790	3-Methoxyestra-1,3,5(10)-triene-16alpha,17beta-diol	COc1ccc2[C@H]3CC[C@]4(C)[C@@H](O)[C@H](O)C[C@H]4[C@@H]3CCc2c1	C19H26O3				cas	1474-53-9;	;kegg	C15216;	;formula	C19H26O3
chebi:123608				1-[(2R,3R,6R)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propylurea		CCCNC(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CCNS(=O)(=O)C2=CC=CC(=C2)F	C18H28FN3O5S	417.497	InChI=1S/C18H28FN3O5S/c1-2-9-20-18(24)22-16-7-6-14(27-17(16)12-23)8-10-21-28(25,26)15-5-3-4-13(19)11-15/h3-5,11,14,16-17,21,23H,2,6-10,12H2,1H3,(H2,20,22,24)/t14-,16-,17+/m1/s1	QCWCRAHEENXEDE-OIISXLGYSA-N				lincs	LSM-35050;	;formula	C18H28FN3O5S
chebi:105051				5-bromo-3-[[2-(4-cyclohexyl-1-piperazinyl)-1-oxoethyl]amino]-1H-indole-2-carboxylic acid methyl ester		InChI=1S/C22H29BrN4O3/c1-30-22(29)21-20(17-13-15(23)7-8-18(17)24-21)25-19(28)14-26-9-11-27(12-10-26)16-5-3-2-4-6-16/h7-8,13,16,24H,2-6,9-12,14H2,1H3,(H,25,28)	COC(=O)C1=C(C2=C(N1)C=CC(=C2)Br)NC(=O)CN3CCN(CC3)C4CCCCC4	C22H29BrN4O3	477.395	QMKBNQSBQGDFHU-UHFFFAOYSA-N		chebi:46867		lincs	LSM-16414;	;formula	C22H29BrN4O3
chebi:69078				hiiranlactone C		274.31170	JVYKKRDPTBBMIB-BLLLJJGKSA-N	C16H18O4	[H][C@]1(CC2=C(C)C(=O)OC2=C[C@@]1(C)C=C)C(=C)C(=O)OC	InChI=1S/C16H18O4/c1-6-16(4)8-13-11(9(2)15(18)20-13)7-12(16)10(3)14(17)19-5/h6,8,12H,1,3,7H2,2,4-5H3/t12-,16+/m0/s1				pmid	22148193;	;formula	C16H18O4
chebi:18340		chebi:23274	chebi:554		cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid		1,t-2-dihydroxycyclohexa-3,5-diene-r-1-carboxylic acid	rel-(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid	1,2t-dihydroxycyclohexa-3,5-diene-1r-carboxylic acid	1,6-Dihydroxy-cis-2,4-cyclohexadiene-1-carboxylic acid	C7H8O4		chebi:36104		cas	100459-00-5;	;um-bbd_compid	c0280;	;kegg	C06321;	;formula	C7H8O4
chebi:17079		chebi:11678	chebi:1344	chebi:19850	chebi:11040		(S)-3'-hydroxy-N-methylcoclaurine		3'-hydroxy-N-methyl-(S)-coclaurine	InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/t14-/m0/s1	(S)-3'-Hydroxy-N-methylcoclaurine	315.36368	4-{[(1S)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}benzene-1,2-diol	DAUPWJBRVZCBQB-AWEZNQCLSA-N	3'-Hydroxy-N-methyl-(S)-coclaurine	3'-hydroxy-(S)-N-methylcoclaurine	COc1cc2CCN(C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O	C18H21NO4				kegg	C05202;	;formula	C18H21NO4
chebi:120741				2,4-dioxo-3-pentyl-N-[3-(1-piperidinyl)propyl]-1H-quinazoline-7-carboxamide		400.515	UDCNDFMYRPWAQZ-UHFFFAOYSA-N	InChI=1S/C22H32N4O3/c1-2-3-5-15-26-21(28)18-10-9-17(16-19(18)24-22(26)29)20(27)23-11-8-14-25-12-6-4-7-13-25/h9-10,16H,2-8,11-15H2,1H3,(H,23,27)(H,24,29)	C22H32N4O3	CCCCCN1C(=O)C2=C(C=C(C=C2)C(=O)NCCCN3CCCCC3)NC1=O				lincs	LSM-32183;	;formula	C22H32N4O3
chebi:27465		chebi:7124	chebi:21518		N-acetyl-D-glucosamine 1,6-bisphosphate		InChI=1S/C8H17NO12P2/c1-3(10)9-5-7(12)6(11)4(2-19-22(13,14)15)20-8(5)21-23(16,17)18/h4-8,11-12H,2H2,1H3,(H,9,10)(H2,13,14,15)(H2,16,17,18)/t4-,5-,6-,7-,8?/m1/s1	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)OC1OP(O)(O)=O	N-Acetyl-D-glucosamine 1,6-bisphosphate	2-acetamido-2-deoxy-D-glucopyranose 1,6-bis(dihydrogen phosphate)	381.16764	WBYIPZVSBSKNQR-RTRLPJTCSA-N	N-Acetyl-alpha-D-glucosamine 1,6-bisphosphate	C8H17NO12P2				kegg	C04461;	;formula	C8H17NO12P2
chebi:69675				Sarmentosumin A		C43H36O8	680.74110	(2S)-5,7-dihydroxy-8-(2''-hydroxy-5''-(2''''-hydroxy-5''''-(2'''''-hydroxybenzyl)benzyl)-benzyl)-6-(2'''-hydroxybenzyl)flavanone	GFIDXEMAMVCCCW-KDXMTYKHSA-N	Oc1ccccc1Cc1ccc(O)c(Cc2ccc(O)c(Cc3c(O)c(Cc4ccccc4O)c(O)c4C(=O)C[C@H](Oc34)c3ccccc3)c2)c1	InChI=1S/C43H36O8/c44-34-12-6-4-10-28(34)18-25-14-16-36(46)30(19-25)20-26-15-17-37(47)31(21-26)23-33-41(49)32(22-29-11-5-7-13-35(29)45)42(50)40-38(48)24-39(51-43(33)40)27-8-2-1-3-9-27/h1-17,19,21,39,44-47,49-50H,18,20,22-24H2/t39-/m0/s1				pmid	21973101;	;formula	C43H36O8
chebi:71466		chebi:77362		oleoyl ethanolamide		N-Oleoylethanolamine	C20H39NO2	(9Z)-N-(2-hydroxyethyl)octadec-9-enamide	N-oleoyl ethanolamine	Oleoyl monoethanolamide	oleoylethanolamide	N-(2-Hydroxyethyl)-9-octadecenamide	N-(9Z-octadecenoyl) ethanolamine	Oleamide MEA	OEA	325.52920	N-(cis-9-octadecenoyl) ethanolamine	N-(hydroxyethyl)oleamide	InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-	oleoyl 1-ethanolamide	BOWVQLFMWHZBEF-KTKRTIGZSA-N	CCCCCCCC\\C=C/CCCCCCCC(=O)NCCO	N-(2-Hydroxyethyl)oleamide	N-(9Z-octadecenoyl)-ethanolamine		chebi:85282	chebi:15897		wikipedia	Oleoylethanolamide;	;hmdb	HMDB02088;	;formula	C20H39NO2;	;lipid_maps_instance	LMFA08040015;	;cas	111-58-0;	;reaxys	2214880;	;pmid	22613942	23201387	22701012	21265075	21375532	21935601	22825852	22154756	21749725	21562563	21801852	22046372	22763622	20534733	20590573	21557271	22112961	21250847	22850591	20152858	19521349
chebi:119743				4-[[[(2R,3R)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C29H37N3O5	PFCOQLZGWKMRNP-GOHWNWGWSA-N	InChI=1S/C29H37N3O5/c1-19-15-32(20(2)18-33)28(34)25-13-24(22-7-5-4-6-8-22)14-30-27(25)37-26(19)17-31(3)16-21-9-11-23(12-10-21)29(35)36/h7,9-14,19-20,26,33H,4-6,8,15-18H2,1-3H3,(H,35,36)/t19-,20+,26+/m1/s1	507.622	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO		chebi:22723		lincs	LSM-31187;	;formula	C29H37N3O5
chebi:66303				rhinacanthin C		3-(3-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-2,2-dimethylpropyl (2E,6E)-2,6-dimethylocta-2,6-dienoate	InChI=1S/C25H30O5/c1-6-16(2)10-9-11-17(3)24(29)30-15-25(4,5)14-20-21(26)18-12-7-8-13-19(18)22(27)23(20)28/h6-8,11-13,28H,9-10,14-15H2,1-5H3/b16-6+,17-11+	410.50270	C\\C=C(/C)CC\\C=C(/C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O	HBWJZSWEQJLURT-QIGLBIQCSA-N	C25H30O5		chebi:33308	chebi:33823	chebi:132157	chebi:51702		reaxys	7391477;	;formula	C25H30O5;	;pmid	19303271	15256742	8792629	19403288	23393336	23025179
chebi:132409				Cys-Phe thioether		C13H14N2O2S	C(C(*)=O)(N*)CSC(CC=1C=CC=CC1)C(C(*)=O)N*	262.078				pmid	22366720;	;formula	C13H14N2O2S
chebi:91585				8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one		InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)	FKNXQNWAXFXVNW-UHFFFAOYSA-N	C16H22N2O3	CCC(C(C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C	290.358				lincs	LSM-1391;	;formula	C16H22N2O3
chebi:124125				4-[[[(2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid		AULWKOGNKWVKDZ-XHNVNVPESA-N	483.601	InChI=1S/C27H37N3O5/c1-18-14-30(19(2)17-31)26(32)13-22-12-23(28(3)4)10-11-24(22)35-25(18)16-29(5)15-20-6-8-21(9-7-20)27(33)34/h6-12,18-19,25,31H,13-17H2,1-5H3,(H,33,34)/t18-,19-,25+/m0/s1	C27H37N3O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@@H](C)CO		chebi:22723		lincs	LSM-35567;	;formula	C27H37N3O5
chebi:94495				(4R)-4-[(5S,8S,9R,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid		402.525	C24H34O5	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@@H]3[C@@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C	OHXPGWPVLFPUSM-UPELEZSGSA-N	InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18-,22-,23+,24-/m1/s1		chebi:3098		lincs	LSM-5268;	;formula	C24H34O5
chebi:520527		chebi:592277	chebi:4772		elephantin		C20H22O7	elephantin	(1aR,1bS,4aR,5S,10R,11aR)-11a-methyl-4-methylidene-3,8-dioxodecahydro-10,7-(metheno)furo[2,3-f]oxireno[d]oxacycloundecin-5(8H)-yl 3-methylbut-2-enoate	Elephantin	374.38450	InChI=1S/C20H22O7/c1-9(2)5-14(21)25-13-7-11-6-12(24-19(11)23)8-20(4)17(27-20)16-15(13)10(3)18(22)26-16/h5-6,12-13,15-17H,3,7-8H2,1-2,4H3/t12-,13-,15+,16-,17+,20+/m0/s1	CC(C)=CC(=O)O[C@H]1CC2=C[C@@H](C[C@@]3(C)O[C@@H]3[C@H]3OC(=O)C(=C)[C@H]13)OC2=O	HSTUUCOYVIWGLJ-DXUAHVLSSA-N				kegg	C09402;	;formula	C20H22O7	374.38450;	;cas	21899-50-3;	;reaxys	1692285;	;knapsack	C00000311;	;pmid	17336532	5357527	18329753
chebi:69813				2-[4'-(Methylamino)phenyl]quinazolin-4(3H)-one		C15H13N3O	CNc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1	HPAJBWPBFGTJFP-UHFFFAOYSA-N	251.28320	InChI=1S/C15H13N3O/c1-16-11-8-6-10(7-9-11)14-17-13-5-3-2-4-12(13)15(19)18-14/h2-9,16H,1H3,(H,17,18,19)				pmid	21639131;	;formula	C15H13N3O
chebi:111947				N-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		CVHVMLMNHJNHLJ-NOMHHCBYSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4	C29H39N3O4	493.639	InChI=1S/C29H39N3O4/c1-20-16-32(17-23-10-11-23)21(2)19-36-26-13-12-24(30-28(33)14-22-8-6-5-7-9-22)15-25(26)29(34)31(3)18-27(20)35-4/h5-9,12-13,15,20-21,23,27H,10-11,14,16-19H2,1-4H3,(H,30,33)/t20-,21-,27+/m0/s1		chebi:24995		lincs	LSM-23360;	;formula	C29H39N3O4
chebi:113355				3-(3-fluorophenyl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)F)N=N2)[C@H](C)CO	C23H33FN6O4	476.545	VTXUSJLMEZRIOV-FVJLSDCUSA-N	InChI=1S/C23H33FN6O4/c1-16-11-30(17(2)14-31)22(32)8-5-9-29-12-20(26-27-29)15-34-21(16)13-28(3)23(33)25-19-7-4-6-18(24)10-19/h4,6-7,10,12,16-17,21,31H,5,8-9,11,13-15H2,1-3H3,(H,25,33)/t16-,17+,21-/m0/s1		chebi:24995		lincs	LSM-24766;	;formula	C23H33FN6O4
chebi:48825				7alpha,26-dihydroxycholest-4-en-3-one		C27H44O3	KVJVJJWIEXCECB-GWUAJDSISA-N	7alpha,26-dihydroxycholest-4-en-3-one	416.63646	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO	InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21-,22+,23+,24-,25+,26+,27-/m1/s1	4-cholesten-7alpha,26-diol-3-one		chebi:47788		cas	4675-38-1;	;kegg	C17336;	;hmdb	HMDB12459;	;formula	C27H44O3;	;lipid_maps_instance	LMST04030157;	;beilstein	6347657
chebi:28707		chebi:23985	chebi:4889		ethyl (R)-3-hydroxybutanoate		OMSUIQOIVADKIM-RXMQYKEDSA-N	Ethyl (R)-3-hydroxybutanoate	132.15768	ethyl (3R)-3-hydroxybutanoate	InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m1/s1	C6H12O3	CCOC(=O)C[C@@H](C)O		chebi:87685		beilstein	1721368;	;kegg	C03499;	;formula	C6H12O3
chebi:99144				LSM-10523		InChI=1S/C33H41N5O5/c1-23-19-38(24(2)21-39)32(40)29-11-7-6-10-28(29)27-9-5-4-8-25(27)22-43-30(23)20-36(3)33(41)35-26-12-13-34-31(18-26)37-14-16-42-17-15-37/h4-13,18,23-24,30,39H,14-17,19-22H2,1-3H3,(H,34,35,41)/t23-,24-,30-/m1/s1	IOQJCBWFRPGQBJ-BOYVUMAVSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC(=NC=C4)N5CCOCC5)[C@H](C)CO	587.710	C33H41N5O5		chebi:23665		lincs	LSM-10523;	;formula	C33H41N5O5
chebi:108332				2,6-dimethyl-4-(1-phenyl-4-pyrazolyl)furo[2,3-d]pyrimidine		C17H14N4O	OQRFEKDTJZAPAO-UHFFFAOYSA-N	InChI=1S/C17H14N4O/c1-11-8-15-16(19-12(2)20-17(15)22-11)13-9-18-21(10-13)14-6-4-3-5-7-14/h3-10H,1-2H3	CC1=CC2=C(N=C(N=C2O1)C)C3=CN(N=C3)C4=CC=CC=C4	290.320				lincs	LSM-19708;	;formula	C17H14N4O
chebi:21203				L-2-aminohexanoate		L-norleucinate	CCCC[C@H](N)C([O-])=O	L-Aminohexanoate	LRQKBLKVPFOOQJ-YFKPBYRVSA-M	InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/p-1/t5-/m0/s1	L-2-Aminohexanoate	C6H12NO2	(2S)-2-aminohexanoate	(S)-2-aminohexanoate	130.16502		chebi:59814		kegg	C01933;	;formula	C6H12NO2;	;gmelin	2380914;	;beilstein	4964325;	;metacyc	L-2-AMINOHEXANOATE;	;reaxys	4964325
chebi:66636				14-norpseurotin A		(5S,8S,9R)-8-benzoyl-2-[(1S,2S,3Z)-1,2-dihydroxypent-3-en-1-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione	C21H23NO8	InChI=1S/C21H23NO8/c1-4-8-13(23)14(24)15-11(2)16(25)20(30-15)18(27)21(29-3,22-19(20)28)17(26)12-9-6-5-7-10-12/h4-10,13-14,18,23-24,27H,1-3H3,(H,22,28)/b8-4-/t13-,14-,18+,20+,21+/m0/s1	417.40920	FCGCMRDADMTJIM-LFDIKFNASA-N	CO[C@]1(NC(=O)[C@]2(OC([C@@H](O)[C@@H](O)\\C=C/C)=C(C)C2=O)[C@H]1O)C(=O)c1ccccc1		chebi:24995	chebi:35681		chemspider	23329509;	;pmid	22474943	18505285;	;formula	C21H23NO8;	;reaxys	18842462
chebi:97084				2-[(2S,4aR,12aR)-5-methyl-8-[[(4-methylanilino)-oxomethyl]amino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide		534.528	CC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@H](O4)CC(=O)NCC(F)(F)F)N(C3=O)C	PPTVZYJXLGYDRY-DWLFOUALSA-N	C26H29F3N4O5	InChI=1S/C26H29F3N4O5/c1-15-3-5-16(6-4-15)31-25(36)32-17-7-10-21-19(11-17)24(35)33(2)20-9-8-18(38-22(20)13-37-21)12-23(34)30-14-26(27,28)29/h3-7,10-11,18,20,22H,8-9,12-14H2,1-2H3,(H,30,34)(H2,31,32,36)/t18-,20+,22-/m0/s1				lincs	LSM-8463;	;formula	C26H29F3N4O5
chebi:106908				N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C24H41N3O6S	HNAHSZOZZNPVNF-GKAYAJSDSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C	InChI=1S/C24H41N3O6S/c1-17-14-27(18(2)16-28)24(29)21-13-20(25-34(6,30)31)10-11-22(21)33-19(3)9-7-8-12-32-23(17)15-26(4)5/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18+,19+,23-/m1/s1	499.666		chebi:24995		lincs	LSM-18262;	;formula	C24H41N3O6S
chebi:24113				fructuronic acid		fructuronic acid	C6H10O7		chebi:33883		formula	C6H10O7
chebi:80578				(S)-2',6'-Pipecoloxylidide		232.32140	C14H20N2O	SILRCGDPZGQJOQ-LBPRGKRZSA-N	Cc1cccc(C)c1NC(=O)[C@@H]1CCCCN1	InChI=1S/C14H20N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h5-7,12,15H,3-4,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1		chebi:22475		kegg	C16575;	;formula	C14H20N2O
chebi:124289				N-[[(2R,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methyl-2-thiophenesulfonamide		C22H31N3O5S2	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CS3)[C@H](C)CO	481.632	CETUQOSYEZIMNW-QINHECLXSA-N	InChI=1S/C22H31N3O5S2/c1-15-12-25(16(2)14-26)22(27)18-11-17(23(3)4)8-9-19(18)30-20(15)13-24(5)32(28,29)21-7-6-10-31-21/h6-11,15-16,20,26H,12-14H2,1-5H3/t15-,16-,20+/m1/s1		chebi:23665		lincs	LSM-35731;	;formula	C22H31N3O5S2
chebi:37659				oleanolic acid		[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O	InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1	3beta-Hydroxyolean-12-en-28-oic acid	Giganteumgenin C	456.70030	Astrantiagenin C	C30H48O3	Caryophyllin	3beta-hydroxyolean-12-en-28-oic acid	MIJYXULNPSFWEK-GTOFXWBISA-N	Oleanic acid	Virgaureagenin B		chebi:35868		wikipedia	Oleanolic_acid;	;cas	508-02-1;	;kegg	C17148;	;pmid	24393202	15541359;	;formula	C30H48O3
chebi:121281				N-(2,3-dihydro-1H-inden-5-yl)-2-methyl-3-nitrobenzamide		InChI=1S/C17H16N2O3/c1-11-15(6-3-7-16(11)19(21)22)17(20)18-14-9-8-12-4-2-5-13(12)10-14/h3,6-10H,2,4-5H2,1H3,(H,18,20)	C17H16N2O3	CC1=C(C=CC=C1[N+](=O)[O-])C(=O)NC2=CC3=C(CCC3)C=C2	296.321	GJBYDVXDPYUIJU-UHFFFAOYSA-N				lincs	LSM-32724;	;formula	C17H16N2O3
chebi:126508				(2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile		InChI=1S/C20H24N2O3/c1-25-13-19(24)22-17(11-21)20(18(22)12-23)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h5,7-10,17-18,20,23H,2-4,6,12-13H2,1H3/t17-,18+,20-/m1/s1	C20H24N2O3	NSZKTJJQZYFHQH-WSTZPKSXSA-N	COCC(=O)N1[C@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO	340.417				lincs	LSM-38072;	;formula	C20H24N2O3
chebi:129616				N'-(2-aminophenyl)-N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		649.865	InChI=1S/C37H55N5O5/c1-26-22-42(27(2)25-43)37(46)21-29-20-30(18-19-33(29)47-34(26)24-41(3)23-28-12-6-4-7-13-28)39-35(44)16-8-5-9-17-36(45)40-32-15-11-10-14-31(32)38/h10-11,14-15,18-20,26-28,34,43H,4-9,12-13,16-17,21-25,38H2,1-3H3,(H,39,44)(H,40,45)/t26-,27+,34-/m0/s1	C37H55N5O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	GJYWPGQZJRIMRE-MZXMJASYSA-N				lincs	LSM-41167;	;formula	C37H55N5O5
chebi:115152				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		GRFOSLOREGQSPJ-RZIGYZOXSA-N	552.687	C29H36N4O5S	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=N4	InChI=1S/C29H36N4O5S/c1-21-17-33(18-24-10-8-9-15-30-24)22(2)20-38-27-14-13-23(31-39(35,36)25-11-6-5-7-12-25)16-26(27)29(34)32(3)19-28(21)37-4/h5-16,21-22,28,31H,17-20H2,1-4H3/t21-,22+,28-/m1/s1		chebi:24995		lincs	LSM-26613;	;formula	C29H36N4O5S
chebi:83086				decylsulfamic acid		237.36000	InChI=1S/C10H23NO3S/c1-2-3-4-5-6-7-8-9-10-11-15(12,13)14/h11H,2-10H2,1H3,(H,12,13,14)	YTVRFBQKVFJIQD-UHFFFAOYSA-N	CCCCCCCCCCNS(O)(=O)=O	decylsulfamic acid	C10H23NO3S		chebi:35719		formula	C10H23NO3S
chebi:103176				1-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-1-[(2R)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C25H32F5N3O3/c1-16(23(36-4)14-32(3)13-18-11-20(26)7-10-22(18)27)12-33(17(2)15-34)24(35)31-21-8-5-19(6-9-21)25(28,29)30/h5-11,16-17,23,34H,12-15H2,1-4H3,(H,31,35)/t16-,17+,23+/m0/s1	JTIGHJUHEGWKGG-YGKZAACZSA-N	C25H32F5N3O3	517.533	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@@H](CN(C)CC2=C(C=CC(=C2)F)F)OC				lincs	LSM-14521;	;formula	C25H32F5N3O3
chebi:82078				Fenaminosulf		IWDQPCIQCXRBQP-UHFFFAOYSA-M	para-Dimethylaminoazobenzenediazo sodium sulfonate	[Na+].CN(C)c1ccc(cc1)N=NS([O-])(=O)=O	C8H10N3NaO3S	InChI=1S/C8H11N3O3S.Na/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14;/h3-6H,1-2H3,(H,12,13,14);/q;+1/p-1	251.23800				cas	140-56-7;	;kegg	C18937;	;formula	C8H10N3NaO3S
chebi:126933				1-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C38H46F6N4O5	CZGXFYZCYNDJOB-IUVSGJEMSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	InChI=1S/C38H46F6N4O5/c1-24-20-48(25(2)23-49)35(50)32-19-31(46-36(51)45-30-14-12-29(13-15-30)38(42,43)44)16-17-33(32)53-26(3)7-5-6-18-52-34(24)22-47(4)21-27-8-10-28(11-9-27)37(39,40)41/h8-17,19,24-26,34,49H,5-7,18,20-23H2,1-4H3,(H2,45,46,51)/t24-,25+,26+,34+/m1/s1	752.787		chebi:24995		lincs	LSM-38496;	;formula	C38H46F6N4O5
chebi:130933				1-[(2R,3S)-3-[4-(4-fluorophenyl)phenyl]-2-(hydroxymethyl)-1-(1-oxopropyl)-1,6-diazaspiro[3.3]heptan-6-yl]-1-propanone		InChI=1S/C24H27FN2O3/c1-3-21(29)26-14-24(15-26)23(20(13-28)27(24)22(30)4-2)18-7-5-16(6-8-18)17-9-11-19(25)12-10-17/h5-12,20,23,28H,3-4,13-15H2,1-2H3/t20-,23-/m0/s1	410.482	CCC(=O)N1CC2(C1)[C@H]([C@@H](N2C(=O)CC)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)F	C24H27FN2O3	YSMZUGMPGSMHFK-REWPJTCUSA-N				lincs	LSM-42481;	;formula	C24H27FN2O3
chebi:27763		chebi:8308	chebi:26190		polymannuronate		HO(C6H8O6)n	polymannuronate	Polymannuronate		chebi:25175		kegg	C02310;	;formula	HO(C6H8O6)n
chebi:103711				(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-3-methyl-2-[[methyl(propyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CC3=CC=CC=C3OC)[C@H](C)CO)C	InChI=1S/C27H35N3O4/c1-6-13-29(4)17-25-19(2)16-30(20(3)18-31)27(32)23-14-21(15-28-26(23)34-25)11-12-22-9-7-8-10-24(22)33-5/h7-10,14-15,19-20,25,31H,6,13,16-18H2,1-5H3/t19-,20+,25-/m0/s1	C27H35N3O4	465.586	CXNSNJNJSOSVDN-DFIYOIEZSA-N		chebi:51683		lincs	LSM-15055;	;formula	C27H35N3O4
chebi:97206				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		501.575	VAXWNMUXFDPDKL-PDTKEWMGSA-N	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCCC5=CC=CC=C5	InChI=1S/C29H31N3O5/c33-18-26-29-24(16-22(36-26)17-27(34)31-13-10-19-4-2-1-3-5-19)23-15-21(6-7-25(23)37-29)32-28(35)14-20-8-11-30-12-9-20/h1-9,11-12,15,22,24,26,29,33H,10,13-14,16-18H2,(H,31,34)(H,32,35)/t22-,24+,26-,29-/m1/s1	C29H31N3O5				lincs	LSM-8585;	;formula	C29H31N3O5
chebi:38628				tolfenpyrad		tolfenpyrad	C21H22ClN3O2	WPALTCMYPARVNV-UHFFFAOYSA-N	InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)	CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl	383.87100	4-chloro-3-ethyl-1-methyl-N-(4-(p-tolyloxy)benzyl)pyrazole-5-carboxamide	4-chloro-3-ethyl-1-methyl-N-[4-(4-methylphenoxy)benzyl]-1H-pyrazole-5-carboxamide		chebi:35618		pesticides	tolfenpyrad;	;kegg	C18491;	;formula	C21H22ClN3O2;	;cas	129558-76-5;	;patent	CN101669500	CN101617680	CN101653123	CN101669478	CN101653124	CN101669476	CN101658178;	;pmid	22802573	23785993	21268826	22606819	24237799	24674936	22743356;	;reaxys	13666608
chebi:36104				1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid		OC1C=CC=CC1(O)C(O)=O	1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate	PUCYIVFXTPWJDD-UHFFFAOYSA-N	InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)	1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid	156.13602	C7H8O4		chebi:23468		cas	60463-06-1;	;beilstein	2832887;	;kegg	C04634;	;formula	C7H8O4
chebi:89498				PC(24:1(15Z)/18:1(11Z))		PC(24:1n9/18:1n7)	PC(24:1w9/18:1w7)	GPCho(42:2)	GPCho(24:1w9/18:1w7)	Phosphatidylcholine(24:1w9/18:1w7)	InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h17,19-20,22,48H,6-16,18,21,23-47H2,1-5H3/b19-17-,22-20-/t48-/m1/s1	GPCho(24:1/18:1)	PC(24:1/18:1)	Lecithin	trimethyl(2-{[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)azanium	GPCho(24:1n9/18:1n7)	NHCQXAIWNWQNKC-PRTODFFFSA-N	Phosphatidylcholine(24:1n9/18:1n7)	Phosphatidylcholine(42:2)	C50H96NO8P	C([C@@](COC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	870.275	Phosphatidylcholine(24:1/18:1)	1-Nervonoyl-2-vaccenoyl-sn-glycero-3-phosphocholine	PC aa C42:2	PC(42:2)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08794;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H96NO8P;	;pmid	24023812
chebi:102181				(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	ZQLCRBSTGDSWQO-CMSZEEODSA-N	InChI=1S/C30H46N4O4/c1-22-18-34(23(2)21-35)30(36)27-17-26(32(4)5)10-11-28(27)38-24(3)9-7-8-16-37-29(22)20-33(6)19-25-12-14-31-15-13-25/h10-15,17,22-24,29,35H,7-9,16,18-21H2,1-6H3/t22-,23+,24+,29+/m0/s1	C30H46N4O4	526.712		chebi:24995		lincs	LSM-13539;	;formula	C30H46N4O4
chebi:8305				Polygodial		Polygodial	C15H22O2	AZJUJOFIHHNCSV-KCQAQPDRSA-N	InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13-,15+/m0/s1	234.335	CC1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@@H]2C=O		chebi:17478		cas	6754-20-7;	;kegg	C09712;	;knapsack	C00003175;	;formula	C15H22O2
chebi:89974				PC(P-16:0/20:2(11Z,14Z))		PC(16:0/20:2)	PC aa C36:2	PC(16:0/20:2n6)	1-(1-Enyl-palmitoyl)-2-eicosadienoyl-sn-glycero-3-phosphocholine	PC(16:0/20:2w6)	GPCho(16:0/20:2w6)	C44H84NO7P	Phosphatidylcholine(16:0/20:2)	Lecithin	C([C@@](CO/C=C\\CCCCCCCCCCCCCC)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	(2-{[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	DORCYMODRHDYER-VTLIZAISSA-N	PC(36:2)	Phosphatidylcholine(36:2)	InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,36,39,43H,6-13,15,17-19,21,23-35,37-38,40-42H2,1-5H3/b16-14-,22-20-,39-36-/t43-/m1/s1	770.116	GPCho(36:2)	Phosphatidylcholine(16:0/20:2w6)	GPCho(16:0/20:2)	Phosphatidylcholine(16:0/20:2n6)	GPCho(16:0/20:2n6)		chebi:36313		hmdb	HMDB11217;	;pmid	24023812;	;formula	C44H84NO7P
chebi:66679				(-)-marinopyrrole B		XAANSONIBUCODQ-UHFFFAOYSA-N	C22H11BrCl4N2O4	(3-bromo-4,4',5,5'-tetrachloro-1'H-1,3'-bipyrrole-2,2'-diyl)bis[(2-hydroxyphenyl)methanone]	InChI=1S/C22H11BrCl4N2O4/c23-13-14(24)22(27)29(17(13)20(33)10-6-2-4-8-12(10)31)18-15(25)21(26)28-16(18)19(32)9-5-1-3-7-11(9)30/h1-8,28,30-31H	Oc1ccccc1C(=O)c1[nH]c(Cl)c(Cl)c1-n1c(Cl)c(Cl)c(Br)c1C(=O)c1ccccc1O	589.05000		chebi:76224		reaxys	11303257;	;formula	C22H11BrCl4N2O4;	;pmid	18205372	20405892
chebi:93087				N-[[4-(diethylamino)phenyl]methylideneamino]-4-hydroxybenzamide		CCN(CC)C1=CC=C(C=C1)C=NNC(=O)C2=CC=C(C=C2)O	311.379	InChI=1S/C18H21N3O2/c1-3-21(4-2)16-9-5-14(6-10-16)13-19-20-18(23)15-7-11-17(22)12-8-15/h5-13,22H,3-4H2,1-2H3,(H,20,23)	C18H21N3O2	WLKOCYWYAWBGKY-UHFFFAOYSA-N		chebi:22723		lincs	LSM-3385;	;formula	C18H21N3O2
chebi:83385				2,5-diformylfuran		C6H4O3	2,5-Furandicarboxaldehyde	2,5-diformylfuran	124.09420	InChI=1S/C6H4O3/c7-3-5-1-2-6(4-8)9-5/h1-4H	furan-2,5-dicarboxaldehyde	O=Cc1ccc(C=O)o1	PXJJKVNIMAZHCB-UHFFFAOYSA-N	2,5-furandicarbaldehyde	furan-2,5-dicarbaldehyde		chebi:33855	chebi:38124		metacyc	CPD-17100;	;cas	823-82-5;	;pmid	24271187	24802551;	;formula	C6H4O3;	;reaxys	109424
chebi:27526		chebi:422230	chebi:39639	chebi:1095	chebi:19575		2-fluoroaniline		o-fluoroaniline	Nc1ccccc1F	2-Fluoro-phenylamine	2-fluoroaniline	C6H6FN	InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2	1-amino-2-fluorobenzene	FTZQXOJYPFINKJ-UHFFFAOYSA-N	2-fluorobenzenamine	2-FLUOROANILINE	111.11690	2-Fluoroaniline	o-aminofluorobenzene		chebi:50471		cas	348-54-9;	;pdbechem	1AN;	;kegg	C11010;	;formula	C6H6FN	111.11690;	;beilstein	1524219;	;drugbank	DB02403;	;pmid	3092475	1816804
chebi:103255				LSM-14599		VOGACUDSELLWLB-IVOMFYJKSA-N	453.535	C24H31N5O4	InChI=1S/C24H31N5O4/c1-4-6-15-7-8-18-22-21(23(32)25-10-9-16-11-27(3)14-26-16)17(13-30)19(12-28(18)24(15)33)29(22)20(31)5-2/h4,6-8,11,14,17,19,21-22,30H,5,9-10,12-13H2,1-3H3,(H,25,32)/t17-,19-,21+,22+/m1/s1	CCC(=O)N1[C@@H]2CN3C(=CC=C(C3=O)C=CC)[C@H]1[C@H]([C@@H]2CO)C(=O)NCCC4=CN(C=N4)C		chebi:46770		lincs	LSM-14599;	;formula	C24H31N5O4
chebi:107270				4-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide		OQTUWDWJDGOJBC-UHFFFAOYSA-N	C17H19NO2S	301.405	InChI=1S/C17H19NO2S/c1-13-9-11-15(12-10-13)21(19,20)18-17-8-4-6-14-5-2-3-7-16(14)17/h4,6,8-12,18H,2-3,5,7H2,1H3	CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC3=C2CCCC3		chebi:35358		lincs	LSM-18624;	;formula	C17H19NO2S
chebi:91058				N-benzoyl-L-phenylalanine 2-naphthylamide		UYXGHMPRWWMUID-DEOSSOPVSA-N	C=1(C[C@@H](C(NC=2C=CC3=C(C2)C=CC=C3)=O)NC(=O)C=4C=CC=CC4)C=CC=CC1	Nalpha-benzoyl-N-naphthalen-2-yl-L-phenylalaninamide	N-benzoyl-L-phenylalanine beta-naphthylamide	InChI=1S/C26H22N2O2/c29-25(21-12-5-2-6-13-21)28-24(17-19-9-3-1-4-10-19)26(30)27-23-16-15-20-11-7-8-14-22(20)18-23/h1-16,18,24H,17H2,(H,27,30)(H,28,29)/t24-/m0/s1	C26H22N2O2	394.466		chebi:91057		formula	C26H22N2O2
chebi:113484				(8R,9S)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)[C@H](C)CO	InChI=1S/C26H39N5O5/c1-19-14-30(20(2)17-32)25(33)9-5-10-31-22(13-27-28-31)18-36-24(19)16-29(3)15-21-7-4-8-23-26(21)35-12-6-11-34-23/h4,7-8,13,19-20,24,32H,5-6,9-12,14-18H2,1-3H3/t19-,20-,24-/m1/s1	501.619	C26H39N5O5	XBPVHNZVBFLVIV-YOSAUDMPSA-N		chebi:24995		lincs	LSM-24891;	;formula	C26H39N5O5
chebi:120902				N-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-3-imidazo[1,2-a]pyrazinamine		KXRSHNBOPLSTBF-UHFFFAOYSA-N	CC1=CC=C(C=C1)C2=C(N3C=CN=CC3=N2)NC4=CC5=C(C=C4)OCO5	C20H16N4O2	InChI=1S/C20H16N4O2/c1-13-2-4-14(5-3-13)19-20(24-9-8-21-11-18(24)23-19)22-15-6-7-16-17(10-15)26-12-25-16/h2-11,22H,12H2,1H3	344.367				lincs	LSM-32345;	;formula	C20H16N4O2
chebi:86175				1-tetradecanoyl-2-[(15Z)-tetracosenoyl]-sn-glycero-3-phosphocholine		Phosphatidylcholine(14:0/24:1n9)	GPCho(14:0/24:1w9)	1-Myristoyl-2-nervonoyl-sn-glycero-3-phosphocholine	PC(14:0/24:1n9)	PC(14:0/24:1w9)	PC(14:0/24:1(15Z))	GPCho(14:0/24:1n9)	Phosphatidylcholine(14:0/24:1w9)	GIPZQCAVEQRWOM-IKJFKDIMSA-N	(2R)-2-{[(15Z)-tetracos-15-enoyl]oxy}-3-(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(14:0/24:1)	C46H90NO8P	Phosphatidylcholine(14:0/24:1)	816.18250	InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-17-15-13-11-9-7-2/h19-20,44H,6-18,21-43H2,1-5H3/b20-19-/t44-/m1/s1	GPCho(14:0/24:1)	CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC		chebi:66860	chebi:87691		hmdb	HMDB07894;	;formula	C46H90NO8P;	;lipid_maps_instance	LMGP01010516
chebi:67564				paraminabeolide E		InChI=1S/C28H40O4/c1-15-16(2)26(31)32-25(15)24(30)17(3)21-8-9-22-20-7-6-18-14-19(29)10-12-27(18,4)23(20)11-13-28(21,22)5/h10,12,14-17,20-25,30H,6-9,11,13H2,1-5H3/t15-,16-,17-,20-,21+,22-,23-,24-,25+,27-,28+/m0/s1	C28H40O4	440.61480	(22S,23R,24S,25S)-22-hydroxy-23,26-epoxyergosta-1,4-diene-3,26-dione	UISXVQNCBCKQHL-RKXKHITBSA-N	C[C@H]([C@H](O)[C@@H]1OC(=O)[C@@H](C)[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C		chebi:37581	chebi:77166	chebi:74716	chebi:35681		reaxys	21534302;	;formula	C28H40O4;	;pmid	21425785
chebi:52584				6-O-\{alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannosyl-(1->4)-beta-D-glucosaminyl\}-1-phosphatidyl-1D-myo-inositol		C37H64N2O34P2R2	1142.84460	NCCP(O)(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](N)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(=O)OCC(COC([*])=O)OC([*])=O	6-O-{alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-2-O-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl}-1-O-phosphatidyl-1D-myo-inositol		chebi:24275		formula	C37H64N2O34P2R2
chebi:70243				23-epi-26-deoxyactein		InChI=1S/C37H56O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h18,20-30,39-41H,8-17H2,1-7H3/t18-,20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,32+,33-,34-,35-,36+,37-/m1/s1	GCMGJWLOGKSUGX-WUHYQCRDSA-N	[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22C[C@@H](OC(C)=O)[C@]4(C)[C@@]5([H])[C@H](C)C[C@@]6(OC[C@@]7(C)O[C@@]67[H])O[C@@]5([H])C[C@@]4(C)[C@]2([H])CC[C@@]3([H])C1(C)C	C37H56O10	660.83450				pmid	21082802;	;formula	C37H56O10
chebi:101163				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-1-methyl-4-imidazolesulfonamide		ADNYLXRIKBBTKJ-XUVXKRRUSA-N	475.563	CN1C=C(N=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)N3CCN(CC3)C4=CC=CC=C4	InChI=1S/C22H29N5O5S/c1-25-14-21(23-16-25)33(30,31)24-19-8-7-18(32-20(19)15-28)13-22(29)27-11-9-26(10-12-27)17-5-3-2-4-6-17/h2-8,14,16,18-20,24,28H,9-13,15H2,1H3/t18-,19+,20+/m0/s1	C22H29N5O5S				lincs	LSM-12532;	;formula	C22H29N5O5S
chebi:125279				(3S)-1-[2-[2,2,2-tris(4-methoxyphenyl)ethoxy]ethyl]-3-piperidinecarboxylic acid		COC1=CC=C(C=C1)C(COCCN2CCC[C@@H](C2)C(=O)O)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC	LFTKOPVLNDVECX-QHCPKHFHSA-N	InChI=1S/C31H37NO6/c1-35-27-12-6-24(7-13-27)31(25-8-14-28(36-2)15-9-25,26-10-16-29(37-3)17-11-26)22-38-20-19-32-18-4-5-23(21-32)30(33)34/h6-17,23H,4-5,18-22H2,1-3H3,(H,33,34)/t23-/m0/s1	519.630	C31H37NO6				lincs	LSM-36750;	;formula	C31H37NO6
chebi:41360				\{(2R)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-4,5-dioxoimidazolidin-1-yl\}acetic acid		NVLUFRLSNXZKMD-GLDDHUGJSA-N	233.22192	{(2R)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-2-HYDROXY-4,5-DIOXOIMIDAZOLIDIN-1-YL}ACETIC ACID	[H]OCC([H])([H])N1C(=O)C(=O)N([H])[C@]1(O[H])[C@@]([H])(N([H])[H])[C@]([H])(O[H])C([H])([H])[H]	{(2R)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-4,5-dioxoimidazolidin-1-yl}acetic acid	C8H13N3O6	InChI=1S/C8H15N3O5/c1-4(13)5(9)8(16)10-6(14)7(15)11(8)2-3-12/h4-5,12-13,16H,2-3,9H2,1H3,(H,10,14)/t4-,5+,8-/m1/s1		chebi:23981		pdbechem	C99;	;formula	C8H13N3O6
chebi:70368				3alpha,6beta-dihydroxy-7,17-dioxo-ent-abieta-15(16)-ene		C20H30O4	PYTXCJKULGAJQT-WEMZJFJNSA-N	InChI=1S/C20H30O4/c1-11(10-21)12-5-6-14-13(9-12)16(23)17(24)18-19(2,3)15(22)7-8-20(14,18)4/h10,12-15,17-18,22,24H,1,5-9H2,2-4H3/t12-,13-,14-,15-,17-,18-,20+/m1/s1	334.44980	[H][C@@]12C[C@@H](CC[C@@]1([H])[C@]1(C)CC[C@@H](O)C(C)(C)[C@@]1([H])[C@H](O)C2=O)C(=C)C=O				pmid	20949916;	;formula	C20H30O4
chebi:92270				3-(4-methylphenyl)sulfonyl-2-propenenitrile		DOEWDSDBFRHVAP-UHFFFAOYSA-N	CC1=CC=C(C=C1)S(=O)(=O)C=CC#N	207.250	InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3	C10H9NO2S				lincs	LSM-2326;	;formula	C10H9NO2S
chebi:34551				BRL 32872		574.066	InChI=1S/C29H35N3O7.ClH/c1-30(18-15-21-7-13-25(36-2)27(19-21)38-4)16-6-17-31(24-12-14-26(37-3)28(20-24)39-5)29(33)22-8-10-23(11-9-22)32(34)35;/h7-14,19-20H,6,15-18H2,1-5H3;1H	Cl.COc1ccc(CCN(C)CCCN(C(=O)c2ccc(cc2)N(=O)=O)c2ccc(OC)c(OC)c2)cc1OC	CMKVOHIRMCFVBJ-UHFFFAOYSA-N	C29H35N3O7.HCl	BRL 32872				kegg	C13851;	;formula	C29H35N3O7.HCl
chebi:90222		chebi:80225		(S)-2-methylbutanoyl-CoA		(S)-2-methylbutanoyl-coenzyme A	(S)-2-methylbutyryl-CoA	851.653	InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,15+,18+,19+,20-,24+/m0/s1	(S)-2-methylbutyryl-coenzyme A	C26H44N7O17P3S	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC([C@H](CC)C)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	LYNVNYDEQMMNMZ-JRQZLUQRSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2S)-2-methylbutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}		chebi:15477	chebi:15451		kegg	C15980;	;reaxys	19754696;	;formula	851.653	C26H44N7O17P3S
chebi:114204				N-[4-[(4-nitrophenyl)sulfamoyl]phenyl]acetamide		CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)[N+](=O)[O-]	GWBPFRGXNGPPMF-UHFFFAOYSA-N	C14H13N3O5S	InChI=1S/C14H13N3O5S/c1-10(18)15-11-4-8-14(9-5-11)23(21,22)16-12-2-6-13(7-3-12)17(19)20/h2-9,16H,1H3,(H,15,18)	335.337		chebi:35358		lincs	LSM-25665;	;formula	C14H13N3O5S
chebi:72690				pomalidomide		CC-4047	C13H11N3O4	4-Aminothalidomide	InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)	273.24410	3-Amino-N-(2,6-dioxo-3-piperidyl)phthalimide	4-amino-2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione	UVSMNLNDYGZFPF-UHFFFAOYSA-N	Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12	pomalidomide	CC 4047	4-Amino-2-(2,6-dioxo-3-piperidyl)isoindoline-1,3-dione	Pomalyst		chebi:35356		wikipedia	Pomalidomide;	;kegg	D08976;	;formula	C13H11N3O4;	;cas	19171-19-8;	;patent	US2007004920	US2007155791	US2007048327;	;pmid	23203815	23210501	22507794	22580766	22904257	23265189	23178378	22875080	23370364	23319574	22668122	22718823	22966948	22552008	23373782	22507799	22493299	22507780	22081489	22278747	23243282	23374145;	;reaxys	8340987
chebi:72874				cardiolipin 60:2(2-)		CL 60:2	C13H16O17P2R4		chebi:62237		pmid	19656950;	;formula	C13H16O17P2R4
chebi:103909				N-tert-butyl-2-[2-ethoxy-4-[(2-phenylethylamino)methyl]phenoxy]acetamide		CCOC1=C(C=CC(=C1)CNCCC2=CC=CC=C2)OCC(=O)NC(C)(C)C	C23H32N2O3	384.513	BYZUSZIWBZAANA-UHFFFAOYSA-N	InChI=1S/C23H32N2O3/c1-5-27-21-15-19(16-24-14-13-18-9-7-6-8-10-18)11-12-20(21)28-17-22(26)25-23(2,3)4/h6-12,15,24H,5,13-14,16-17H2,1-4H3,(H,25,26)		chebi:32877		lincs	LSM-15262;	;formula	C23H32N2O3
chebi:84618				3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA		PBSYGNWZDBQCKM-MMYXXXJSSA-N	C43H64N7O19P3S	3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-coenzyme A	C[C@@H]([C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1107.99000	InChI=1S/C43H64N7O19P3S/c1-23-6-8-26(51)18-25(23)7-9-27-29-11-10-28(43(29,5)14-12-30(27)52)24(2)41(57)73-17-16-45-32(53)13-15-46-39(56)36(55)42(3,4)20-66-72(63,64)69-71(61,62)65-19-31-35(68-70(58,59)60)34(54)40(67-31)50-22-49-33-37(44)47-21-48-38(33)50/h6,8,18,21-22,24,27-29,31,34-36,40,51,54-55H,7,9-17,19-20H2,1-5H3,(H,45,53)(H,46,56)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/t24-,27-,28+,29-,31+,34+,35+,36-,40+,43+/m0/s1		chebi:52135		pmid	21987574	24244004;	;formula	C43H64N7O19P3S
chebi:77775				sodium selenate		188.94000	Selenic acid, disodium salt	disodium selenate	MHQOTKLEMKRJIR-UHFFFAOYSA-L	InChI=1S/2Na.H2O4Se/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2	Na2O4Se	[Na+].[Na+].[O-][Se]([O-])(=O)=O	Sodium selenium oxide	Natriumseleniat				wikipedia	Sodium_selenate;	;cas	13410-01-0;	;pmid	24563877	22760618	22182692	24497113	23652991	24106697	21953507	22197453;	;formula	Na2O4Se;	;reaxys	16517074	11335185
chebi:63589				etravirine		Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N	435.27700	InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)	4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile	C20H15BrN6O	PYGWGZALEOIKDF-UHFFFAOYSA-N	etravirine		chebi:35618	chebi:51308		wikipedia	Etravirine;	;kegg	D04112;	;formula	C20H15BrN6O;	;cas	269055-15-4;	;drugbank	DB06414;	;pmid	21600016	22089378	25017682	21881478	21173188	21383098	21189339	21464253	21114458	22190606	21142266	21637112	22011983	21557669;	;reaxys	8945855
chebi:114144				LSM-25575		CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)S(=O)(=O)C3=CC=CC=C3F)C)[C@@H](C)CO	InChI=1S/C24H30FN3O5S/c1-5-8-18-11-19-23(26-12-18)33-21(16(2)13-28(24(19)30)17(3)15-29)14-27(4)34(31,32)22-10-7-6-9-20(22)25/h5-12,16-17,21,29H,13-15H2,1-4H3/t16-,17-,21-/m0/s1	HDXAYIIPFHKWCX-FIKGOQFSSA-N	C24H30FN3O5S	491.578		chebi:35358		lincs	LSM-25575;	;formula	C24H30FN3O5S
chebi:34811				lactobacillic acid		C19:0 cyclov8c	CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(O)=O	phytomonic acid	acide-methylene-11R,12S-octadecanoique	(11R,12S)-lactobacillic acid	11,12-Mt 18:0	Lactobacillsaeure	(1R,2S)-2-hexylcyclopropanedecanoic acid	Phytomonsaeure	(R,S)-11,12-methyleneoctadecanoic acid	11R,12S-Methylene-octadecanoic acid	(1R,2S)-1-(9'-carboxynon-1'-yl)-2-hexylcyclopropane	296.48790	IJKRDVKGCQRKBI-ZWKOTPCHSA-N	10-[(1R,2S)-2-hexylcyclopropyl]decanoic acid	InChI=1S/C19H36O2/c1-2-3-4-10-13-17-16-18(17)14-11-8-6-5-7-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/t17-,18+/m0/s1	C19H36O2		chebi:61456		kegg	C13838;	;formula	C19H36O2;	;lipid_maps_instance	LMFA01140001;	;cas	503-06-0;	;reaxys	2331563;	;pmid	13211606	14353943	14402440
chebi:108965				2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid (7-acetamido-2-oxo-1-benzopyran-4-yl)methyl ester		PWUYDOZCVLPUQW-UHFFFAOYSA-N	CC(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)COC(=O)CC3C(=O)NC4=CC=CC=C4S3	InChI=1S/C22H18N2O6S/c1-12(25)23-14-6-7-15-13(8-21(27)30-17(15)9-14)11-29-20(26)10-19-22(28)24-16-4-2-3-5-18(16)31-19/h2-9,19H,10-11H2,1H3,(H,23,25)(H,24,28)	C22H18N2O6S	438.455				lincs	LSM-20363;	;formula	C22H18N2O6S
chebi:79930				3-Hydroxyestra-1,3,5(10)-trien-17-one O-(carboxymethyl)oxime		C20H25NO4	UZKYYNQEKCAXLJ-YBFXVWRFSA-N	InChI=1S/C20H25NO4/c1-20-9-8-15-14-5-3-13(22)10-12(14)2-4-16(15)17(20)6-7-18(20)21-25-11-19(23)24/h3,5,10,15-17,22H,2,4,6-9,11H2,1H3,(H,23,24)/b21-18+/t15-,16-,17+,20+/m1/s1	343.41680	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC\\C2=N/OCC(O)=O	Estrone 17-O-carboxymethyloxime				kegg	C15430;	;formula	C20H25NO4
chebi:92869				N-[2-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]-1-piperidinyl]ethyl]methanesulfonamide		417.952	UATDVRSFFGFTAI-UHFFFAOYSA-N	C18H28ClN3O4S	COC1=CC(=C(C=C1C(=O)CCC2CCN(CC2)CCNS(=O)(=O)C)Cl)N	InChI=1S/C18H28ClN3O4S/c1-26-18-12-16(20)15(19)11-14(18)17(23)4-3-13-5-8-22(9-6-13)10-7-21-27(2,24)25/h11-13,21H,3-10,20H2,1-2H3		chebi:76224		lincs	LSM-3100;	;formula	C18H28ClN3O4S
chebi:58219				mevaldate		mevaldate anion	3-hydroxy-3-methyl-5-oxopentanoate	CC(O)(CC=O)CC([O-])=O	145.13330	mevaldate(1-)	InChI=1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/p-1	CWCYSIIDJAVQSK-UHFFFAOYSA-M	C6H9O4		chebi:35975	chebi:36059		formula	C6H9O4
chebi:49376				D-glycero-alpha-D-manno-heptopyranose		C7H14O7	BGWQRWREUZVRGI-QTNLNCNHSA-N	D-glycero-alpha-D-manno-heptopyranose	[H][C@@]1(O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO	InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3+,4+,5+,6-,7+/m1/s1	210.18190		chebi:33918		beilstein	9335981;	;pmid	11751812;	;formula	C7H14O7
chebi:74207				N-(2-hydroxypentacosanoyl)-4-hydroxy-15-methylhexadecasphinganine		CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]pentacosanamide	C42H85NO5	N-(2-hydroxypentacosanoyl)-4-hydroxy-15-methylhexadecahydrosphingosine	InChI=1S/C42H85NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-40(46)42(48)43-38(36-44)41(47)39(45)34-31-28-25-23-22-24-27-30-33-37(2)3/h37-41,44-47H,4-36H2,1-3H3,(H,43,48)/t38-,39+,40?,41-/m0/s1	GNOKGRKXCDIDQM-KGXKBISVSA-N	684.12800		chebi:71234		formula	C42H85NO5
chebi:105990				3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide		InChI=1S/C22H23N3O2/c1-15-9-11-17(12-10-15)22-24-21(27-25-22)14-13-20(26)23-19-8-4-6-16-5-2-3-7-18(16)19/h2-3,5,7,9-12,19H,4,6,8,13-14H2,1H3,(H,23,26)	C22H23N3O2	COPPKCHAWAJUQO-UHFFFAOYSA-N	361.438	CC1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)NC3CCCC4=CC=CC=C34				lincs	LSM-17351;	;formula	C22H23N3O2
chebi:114983				LSM-26445		C27H26N4O2	438.522	C1COCCN1CCN2C=NC3=C(C2=N)C(C4=C(O3)C5=CC=CC=C5C=C4)C6=CC=CC=C6	InChI=1S/C27H26N4O2/c28-26-24-23(20-7-2-1-3-8-20)22-11-10-19-6-4-5-9-21(19)25(22)33-27(24)29-18-31(26)13-12-30-14-16-32-17-15-30/h1-11,18,23,28H,12-17H2	PIJBYDDOCXHZFH-UHFFFAOYSA-N				lincs	LSM-26445;	;formula	C27H26N4O2
chebi:113169				N-cyclopentyl-2-imino-1-[3-(4-morpholinyl)propyl]-5-oxo-3-dipyrido[1,2-d:3',4'-f]pyrimidinecarboxamide		C24H30N6O3	C1CCC(C1)NC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CCCN5CCOCC5	FGSZILDPBBWYSU-UHFFFAOYSA-N	InChI=1S/C24H30N6O3/c25-21-18(23(31)26-17-6-1-2-7-17)16-19-22(27-20-8-3-4-10-29(20)24(19)32)30(21)11-5-9-28-12-14-33-15-13-28/h3-4,8,10,16-17,25H,1-2,5-7,9,11-15H2,(H,26,31)	450.534				lincs	LSM-24580;	;formula	C24H30N6O3
chebi:85718				UDP-N-acetylgalactosamine-5,6-ene(2-)		UDP-N-acetyl-alpha-galactosamine-5,6-ene(2-)	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)C(=C)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	UDP-N-acetyl-5,6-dehydro-alpha-galactosamine(2-)	BNDFCARCBRBJRX-KFVCKIFFSA-L	UDP-N-acetyl-5,6-dehydrogalactosamine(2-)	InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,8,10-16,23-26H,1,5H2,2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t8-,10-,11+,12-,13-,14-,15-,16-/m1/s1	C17H23N3O16P2	587.32360				pmid	22172915;	;formula	C17H23N3O16P2
chebi:132735				4-hydroxy-6-methylpretetramide(1-)		380.077	WSYJHDYOVBGOSR-UHFFFAOYSA-M	C=12C(=CC3=C(C(O)=C(C(=C3C1O)[O-])C(N)=O)O)C(=C4C=CC=C(C4=C2O)O)C	InChI=1S/C20H15NO7/c1-6-7-3-2-4-10(22)11(7)16(24)12-8(6)5-9-13(17(12)25)18(26)14(20(21)28)19(27)15(9)23/h2-5,22-27H,1H3,(H2,21,28)/p-1	C20H14NO7		chebi:25333	chebi:29347		pmid	19472250;	;formula	C20H14NO7;	;metacyc	CPD-19274
chebi:102596				2-[(3S,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyridin-4-ylethyl)acetamide		C18H27N3O4	RNNHPDFMCSWFHC-NXOAAHMSSA-N	349.425	InChI=1S/C18H27N3O4/c22-14-10-21-16-2-1-15(25-17(16)12-24-11-14)9-18(23)20-8-5-13-3-6-19-7-4-13/h3-4,6-7,14-17,21-22H,1-2,5,8-12H2,(H,20,23)/t14-,15-,16+,17-/m0/s1	C1C[C@@H]2[C@H](COC[C@H](CN2)O)O[C@@H]1CC(=O)NCCC3=CC=NC=C3				lincs	LSM-13943;	;formula	C18H27N3O4
chebi:28211		chebi:5347	chebi:31651	chebi:14308	chebi:24245		gibberellin A44		KSBJAONOPKRVRR-YTJHIPEWSA-N	GA44	Gibberellin A44	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)CCC[C@@]21COC3=O	InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1	Gibberellin 44	(1R,2R,5S,8S,9S,10S,11R)-5-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1(5,8).0(1,10).0(2,8)]octadecane-9-carboxylic acid	7alpha-hydroxy-1beta-methyl-8-methylidene-12-oxo-1alpha,4a-(methanooxymethano)-4aalpha,4bbeta-gibbane-10beta-carboxylic acid	346.41744	C20H26O5	(1R,4aR,4bR,7S,9aS,10S,10aS)-7-hydroxy-1-methyl-8-methylidene-12-oxododecahydro-7,9a-methano-1,4a-(methanooxymethano)benzo[a]azulene-10-carboxylic acid		chebi:20859	chebi:25000	chebi:38305		kegg	C12308;	;hmdb	HMDB36901;	;formula	C20H26O5;	;lipid_maps_instance	LMPR0104170030;	;beilstein	6689821;	;metacyc	CPD-638;	;reaxys	6689821;	;knapsack	C00000044;	;pmid	12226193	11117879
chebi:76887				beta-D-Glcp-(1->3)-[alpha-D-Manp-(1->2)]-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp		C36H62O30	beta-D-glucosyl-(1->3)-[alpha-D-mannosyl-(1->2)]-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamosyl-(1->3)-beta-D-glucose	beta-D-glucopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)]-beta-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranose	974.85950	ADWOSWQBPVDQRO-XRSDTHSDSA-N	InChI=1S/C36H62O30/c1-7-13(42)26(24(53)34(56-7)63-27-16(45)10(4-39)57-31(55)23(27)52)62-35-25(54)28(17(46)11(5-40)60-35)64-36-30(66-33-22(51)20(49)15(44)9(3-38)59-33)29(18(47)12(6-41)61-36)65-32-21(50)19(48)14(43)8(2-37)58-32/h7-55H,2-6H2,1H3/t7-,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20-,21+,22-,23+,24+,25-,26+,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-/m0/s1	beta-D-Glc-(1->3)-[alpha-D-Man-(1->2)]-beta-D-Man-(1->3)-beta-D-Man-(1->3)-alpha-L-Rha-(1->3)-beta-D-Glc	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O				pmid	24248772;	;formula	C36H62O30
chebi:27562		chebi:19794	chebi:1289		20-hydroxy-20-oxoleukotriene B4		20-COOH-Leukotriene B4	366.44860	5,12-Dihydroxy-delta5,8,11,14-eicosapolyendioic acid	(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic acid	20-carboxy-LTB4	20-COOH-LTB4	SXWGPVJGNOLNHT-VFLUTPEKSA-N	InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1	C20H30O6	O[C@@H](CCCC(O)=O)\\C=C/C=C/C=C/[C@H](O)C\\C=C/CCCCC(O)=O	20-Carboxy-leukotriene B4		chebi:24669	chebi:28383	chebi:25029		cas	80434-82-8;	;kegg	C05950;	;formula	C20H30O6;	;lipid_maps_instance	LMFA03020016
chebi:133762				Asperpyrone C		570.544	InChI=1S/C32H26O10/c1-13-7-18(33)26-22(41-13)10-15-9-20(38-4)28(31(40-6)23(15)29(26)35)25-17-11-16(37-3)12-21(39-5)24(17)32-27(30(25)36)19(34)8-14(2)42-32/h7-12,35-36H,1-6H3	C32H26O10	YVLPJBAIVAPEFU-UHFFFAOYSA-N	O1C=2C3=C(C(C4=C(OC)C=5C(C=C4OC)=CC=6OC(=CC(=O)C6C5O)C)=C(O)C2C(=O)C=C1C)C=C(OC)C=C3OC				pubchem	10995389;	;formula	C32H26O10
chebi:125211				(3S,6S,7R,8aR)-6-(4-hydroxyphenyl)-N-[5-[(2-mercapto-1-oxoethyl)amino]pentyl]-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide		CC(C)C[C@H]1C(=O)N2[C@H](C[C@H]([C@H]2C3=CC=C(C=C3)O)C(=O)NCCCCCNC(=O)CS)C(=O)N1	C25H36N4O5S	InChI=1S/C25H36N4O5S/c1-15(2)12-19-25(34)29-20(24(33)28-19)13-18(22(29)16-6-8-17(30)9-7-16)23(32)27-11-5-3-4-10-26-21(31)14-35/h6-9,15,18-20,22,30,35H,3-5,10-14H2,1-2H3,(H,26,31)(H,27,32)(H,28,33)/t18-,19+,20-,22-/m1/s1	504.644	WIQGOFAGXARMCY-XAPVIXHLSA-N				lincs	LSM-36679;	;formula	C25H36N4O5S
chebi:70336				(22E,24R)-3beta,5alpha-dihydroxyergosta-7,22-dien-6-one		428.64720	KAIVGEVOBNIWLR-QIBDZGQISA-N	CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C28H44O3	(3beta,5alpha,22E)-3,5-dihydroxyergosta-7,22-dien-6-one	InChI=1S/C28H44O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-24,29,31H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,26+,27+,28-/m0/s1		chebi:36883	chebi:36836		pmid	21043476;	;formula	C28H44O3;	;reaxys	3174364
chebi:89900				6-Methoxy-pyridine-3-carboxylic acid		153.136	NVDJVEQITUWZDT-UHFFFAOYSA-N	COC1=CC=C(C=N1)C(=O)O	InChI=1S/C7H7NO3/c1-11-6-3-2-5(4-8-6)7(9)10/h2-4H,1H3,(H,9,10)	6-methoxypyridine-3-carboxylic acid	C7H7NO3		chebi:33859		hmdb	HMDB59749;	;pmid	2338430;	;formula	C7H7NO3
chebi:109663				3-[2-[[3-ethoxy-4-[2-oxo-2-(1-piperidinyl)ethoxy]phenyl]methylidene]hydrazinyl]benzoic acid		C23H27N3O5	CCOC1=C(C=CC(=C1)C=NNC2=CC=CC(=C2)C(=O)O)OCC(=O)N3CCCCC3	425.478	InChI=1S/C23H27N3O5/c1-2-30-21-13-17(15-24-25-19-8-6-7-18(14-19)23(28)29)9-10-20(21)31-16-22(27)26-11-4-3-5-12-26/h6-10,13-15,25H,2-5,11-12,16H2,1H3,(H,28,29)	ZMONBZDQTDCXJT-UHFFFAOYSA-N				lincs	LSM-21091;	;formula	C23H27N3O5
chebi:129693				(6S,7S,8S)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C24H25N3O3	InChI=1S/C24H25N3O3/c1-2-3-4-6-17-8-10-18(11-9-17)23-20-14-26(15-22(29)27(20)21(23)16-28)24(30)19-7-5-12-25-13-19/h5,7-13,20-21,23,28H,2-3,14-16H2,1H3/t20-,21-,23+/m1/s1	403.475	GFTMAWDXPFZQQI-XPNTWCBSSA-N	CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CN=CC=C4				lincs	LSM-41244;	;formula	C24H25N3O3
chebi:90056				4-Decenal		CWRKZMLUDFBPAO-SREVYHEPSA-N	154.250	CCCCC/C=C\\CCC=O	C10H18O	(4Z)-dec-4-enal	InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,10H,2-5,8-9H2,1H3/b7-6-		chebi:35746		cas	30390-50-2;	;hmdb	HMDB41014;	;pmid	22626821;	;formula	C10H18O
chebi:68073				chrysogeside E		(2R)-N-[(2S,3R,4E,8E)-1-(beta-D-glucopyranosyloxy)-3-hydroxy-9-methylpentadeca-4,8-dien-2-yl]-2-hydroxynonadecanamide	728.05140	CCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CC\\C=C(/C)CCCCCC	AXAOTVYUULFFTE-FRJHFHMPSA-N	C41H77NO9	InChI=1S/C41H77NO9/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-9-7-5-2/h25,27-28,33-39,41,43-48H,4-24,26,29-31H2,1-3H3,(H,42,49)/b28-25+,32-27+/t33-,34+,35+,36+,37+,38-,39+,41+/m0/s1		chebi:83264		pmid	21381678;	;formula	C41H77NO9;	;reaxys	21559831
chebi:37260				hept-2-enedioic acid		hept-2-enedioic acid	2,3-didehydropimelic acid	InChI=1S/C7H10O4/c8-6(9)4-2-1-3-5-7(10)11/h2,4H,1,3,5H2,(H,8,9)(H,10,11)	C7H10O4	158.15190	[H]C(CCCC(O)=O)=CC(O)=O	OXQWBLJQOBXJPM-UHFFFAOYSA-N		chebi:24522		beilstein	1766602;	;formula	C7H10O4
chebi:82474				HC Yellow No. 4		InChI=1S/C10H14N2O5/c13-4-3-11-9-2-1-8(12(15)16)7-10(9)17-6-5-14/h1-2,7,11,13-14H,3-6H2	C10H14N2O5	OCCNc1ccc(cc1OCCO)[N+]([O-])=O	PNENOUKIPPERMY-UHFFFAOYSA-N	2-[[2-(2-Hydroxyethoxy)-4-nitrophenyl]amino]-ethanol	242.22860				cas	59820-43-8;	;kegg	C19431;	;formula	C10H14N2O5
chebi:129543				LSM-41094		InChI=1S/C28H27N3O3/c32-19-25-28(23-12-10-21(11-13-23)9-8-20-5-2-1-3-6-20)24-17-30(18-27(34)31(24)25)26(33)15-22-7-4-14-29-16-22/h1-14,16,24-25,28,32H,15,17-19H2/t24-,25+,28-/m0/s1	C28H27N3O3	C1[C@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)CC3=CN=CC=C3)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	ZAAUORSXPDRDRM-OARDWFSCSA-N	453.533				lincs	LSM-41094;	;formula	C28H27N3O3
chebi:93615				5-amino-N-tert-butyl-4-(3-methoxyphenyl)-2-(methylthio)-6-thieno[2,3-d]pyrimidinecarboxamide		CC(C)(C)NC(=O)C1=C(C2=C(N=C(N=C2S1)SC)C3=CC(=CC=C3)OC)N	402.536	DVSFSADBOJYPGF-UHFFFAOYSA-N	C19H22N4O2S2	InChI=1S/C19H22N4O2S2/c1-19(2,3)23-16(24)15-13(20)12-14(10-7-6-8-11(9-10)25-4)21-18(26-5)22-17(12)27-15/h6-9H,20H2,1-5H3,(H,23,24)				lincs	LSM-4074;	;formula	C19H22N4O2S2
chebi:5962				irgarol 1051		HDHLIWCXDDZUFH-UHFFFAOYSA-N	N-tert-butyl-N'-cyclopropyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine	Irgarol 1051	Cybutryne	CSc1nc(NC2CC2)nc(NC(C)(C)C)n1	InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)	253.36826	C11H19N5S		chebi:35683		beilstein	792218;	;kegg	C10927;	;formula	C11H19N5S;	;cas	28159-98-0;	;pmid	17136316	22789406	23722069;	;reaxys	792218
chebi:127852				[(1R)-2-[(4-chlorophenyl)methyl]-1'-(cyclopropylmethyl)-7-methoxy-9-methyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		InChI=1S/C29H36ClN3O2/c1-31-25-15-23(35-2)9-10-24(25)27-28(31)26(18-34)33(17-21-5-7-22(30)8-6-21)19-29(27)11-13-32(14-12-29)16-20-3-4-20/h5-10,15,20,26,34H,3-4,11-14,16-19H2,1-2H3/t26-/m0/s1	494.069	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)CC5CC5)CC6=CC=C(C=C6)Cl)CO	ZDPJGKQIQRRUQL-SANMLTNESA-N	C29H36ClN3O2				lincs	LSM-39408;	;formula	C29H36ClN3O2
chebi:9317				Sufentanil citrate		C22H30N2O2S.C6H8O7	Sufenta	Sufentanil citrate				cas	60561-17-3;	;kegg	D00845;	;formula	C22H30N2O2S.C6H8O7
chebi:106827				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		561.735	InChI=1S/C29H43N3O6S/c1-20-9-12-25(13-10-20)39(35,36)31-24-11-14-27-26(16-24)29(34)32(22(3)19-33)18-21(2)28(17-30-5)37-15-7-6-8-23(4)38-27/h9-14,16,21-23,28,30-31,33H,6-8,15,17-19H2,1-5H3/t21-,22-,23-,28-/m0/s1	C29H43N3O6S	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CNC	SKZBTEBCBLPBIZ-AMZZYFJHSA-N		chebi:24995		lincs	LSM-18182;	;formula	C29H43N3O6S
chebi:39102				(-)-trans-chrysanthemic acid		(1S-trans)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid	168.23284	l-trans-chrysanthemic acid	InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8+/m0/s1	(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid	XLOPRKKSAJMMEW-JGVFFNPUSA-N	(1S-trans)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid	C10H16O2	(-)-trans-chrysanthemic acid	(-)-trans-Chrysanthemumsaeure	CC(C)=C[C@H]1[C@H](C(O)=O)C1(C)C		chebi:39101		beilstein	4904352	1862973;	;cas	2259-14-5;	;formula	C10H16O2
chebi:77253				tetraoleoyl cardiolipin(2-)		bis{(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl} 2-hydroxypropane-1,3-diyl bis(phosphate)	InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	C81H148O17P2	1',3'-bis[1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho]-glycerol	TWHQNHQPSCPQNY-WVRHUKEESA-L	1455.98020		chebi:72896		formula	C81H148O17P2
chebi:121223				N-(5-chloro-2-hydroxyphenyl)-2-(4-methoxyphenyl)acetamide		COC1=CC=C(C=C1)CC(=O)NC2=C(C=CC(=C2)Cl)O	291.730	InChI=1S/C15H14ClNO3/c1-20-12-5-2-10(3-6-12)8-15(19)17-13-9-11(16)4-7-14(13)18/h2-7,9,18H,8H2,1H3,(H,17,19)	MVLSKDWUTDAVET-UHFFFAOYSA-N	C15H14ClNO3		chebi:22160		lincs	LSM-32666;	;formula	C15H14ClNO3
chebi:130390				1-[[(3R,9R,10S)-16-(benzenesulfonamido)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C35H45FN4O7S	684.820	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-48(44,45)30-11-6-5-7-12-30)17-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)35(43)37-28-15-13-27(36)14-16-28/h5-7,11-18,20,24-26,33,38,41H,8-10,19,21-23H2,1-4H3,(H,37,43)/t24-,25+,26+,33-/m0/s1	NWAOHTRJRZZISF-DSTDORTESA-N		chebi:24995		lincs	LSM-41939;	;formula	C35H45FN4O7S
chebi:83370				2,6-dimethyl-4-tetradecylmorpholine		C20H41NO	InChI=1S/C20H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19(2)22-20(3)18-21/h19-20H,4-18H2,1-3H3	(2Xi,6Xi)-2,6-dimethyl-4-tetradecylmorpholine	CCCCCCCCCCCCCCN1CC(C)OC(C)C1	311.54560	RHIAIJKBSAWEJK-UHFFFAOYSA-N	N-tetradecyl-2,6-dimethylmorpholine				reaxys	8344499;	;formula	C20H41NO
chebi:83179				trans-(1R,2S)-sedaxane		XQJQCBDIXRIYRP-CHWSQXEVSA-N	InChI=1S/C18H19F2N3O/c1-23-9-14(16(22-23)17(19)20)18(24)21-15-5-3-2-4-11(15)13-8-12(13)10-6-7-10/h2-5,9-10,12-13,17H,6-8H2,1H3,(H,21,24)/t12-,13-/m1/s1	N-{2-[(1R,2S)-1,1'-bi(cyclopropyl)-2-yl]phenyl}-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide	Cn1cc(C(=O)Nc2ccccc2[C@H]2C[C@@H]2C2CC2)c(n1)C(F)F	C18H19F2N3O	331.35980		chebi:83174		reaxys	21104310;	;formula	C18H19F2N3O
chebi:98270				N-[(4R,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2,2,2-trifluoroethanesulfonamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3	C26H40F3N3O5S	InChI=1S/C26H40F3N3O5S/c1-18-13-32(14-20-8-6-5-7-9-20)19(2)16-37-23-11-10-21(30-38(34,35)17-26(27,28)29)12-22(23)25(33)31(3)15-24(18)36-4/h10-12,18-20,24,30H,5-9,13-17H2,1-4H3/t18-,19-,24-/m1/s1	IQLGILJFFYEPBE-KHCICDEESA-N	563.675		chebi:24995		lincs	LSM-9649;	;formula	C26H40F3N3O5S
chebi:77936				5-(tetradecyloxy)-2-furoic acid		324.45500	5-Tetradecyloxy-2-furonic acid	5-(Tetradecyloxy)-2-furancarboxylic acid	CZRCFAOMWRAFIC-UHFFFAOYSA-N	5-(tetradecyloxy)-2-furoic acid	C19H32O4	CCCCCCCCCCCCCCOc1ccc(o1)C(O)=O	5-(tetradecyloxy)furan-2-carboxylic acid	TOFA	InChI=1S/C19H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18-15-14-17(23-18)19(20)21/h14-15H,2-13,16H2,1H3,(H,20,21)		chebi:35618	chebi:36055		beilstein	539681;	;cas	54857-86-2;	;reaxys	539681;	;formula	C19H32O4;	;pmid	21525791	23486665	23732836	23533380	19450551
chebi:23445				cyclic hydroxamic acid		N-hydroxylactam	N-hydroxylactams	cyclic hydroxamic acids		chebi:24995	chebi:24650		formula	
chebi:47859				2-piperideine		InChI=1S/C5H9N/c1-2-4-6-5-3-1/h2,4,6H,1,3,5H2	C5H9N	1,2,3,4-tetrahydropyridine	VSWICNJIUPRZIK-UHFFFAOYSA-N	83.13170	C1CNC=CC1		chebi:26145		beilstein	1560244;	;formula	C5H9N
chebi:95817				1-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		C19H29BrN4O4	LKDAMHONCJEZRZ-HEHGZKQESA-N	CCCNC(=O)N(C)C[C@@H]1[C@H](CN(C(=O)C2=CC(=CN=C2O1)Br)[C@@H](C)CO)C	457.362	InChI=1S/C19H29BrN4O4/c1-5-6-21-19(27)23(4)10-16-12(2)9-24(13(3)11-25)18(26)15-7-14(20)8-22-17(15)28-16/h7-8,12-13,16,25H,5-6,9-11H2,1-4H3,(H,21,27)/t12-,13-,16+/m0/s1		chebi:35618		lincs	LSM-7196;	;formula	C19H29BrN4O4
chebi:75926				4-hydroxy-2-quinolone		InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)	4-hydroxy-2(1H)-quinolone	4-Hydroxy-2-quinolinone	161.15740	Hydroxycarbostyril	4-hydroxyquinolin-2(1H)-one	HDHQZCHIXUUSMK-UHFFFAOYSA-N	Oc1cc(=O)[nH]c2ccccc12	4-Hydroxycarbostyril	C9H7NO2				kegg	C16716;	;formula	C9H7NO2;	;cas	86-95-3;	;metacyc	CPD-12840;	;pmid	21425231;	;knapsack	C00026388;	;reaxys	129767
chebi:62742				all-trans-4,4'-diapo-zeta-carotene		404.67040	CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CCC=C(C)C	C30H44	InChI=1S/C30H44/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13-18,21-24H,11-12,19-20H2,1-8H3/b10-9+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+	all-trans-4,4'-diapo-zeta-carotene	JJMKRPXUHIPSAW-ZOKJSSERSA-N	4,4'-diapo-zeta-carotene	(6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,8,10,12,14,16,18,22-nonaene		chebi:62741		metacyc	CPD-9910;	;pmid	10498735	8002598	11566453;	;formula	C30H44;	;reaxys	2284449
chebi:113523				4-chloro-N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO	XRXVGTRBMNTJPS-CBGDNZLLSA-N	InChI=1S/C22H32ClN5O5S/c1-16-12-27(17(2)14-29)22(30)5-4-10-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,11,16-17,21,29H,4-5,10,12-15H2,1-3H3/t16-,17-,21-/m1/s1	514.040	C22H32ClN5O5S		chebi:24995		lincs	LSM-24930;	;formula	C22H32ClN5O5S
chebi:76044				omega-hydroxytriacontanoate		InChI=1S/C30H60O3/c31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30(32)33/h31H,1-29H2,(H,32,33)/p-1	IRPZBVZGZKVXHG-UHFFFAOYSA-M	30-hydroxymelissate	omega-hydroxy-triacontanoate	C30H59O3	467.78770	30-hydroxytriacontanoate(1-)	omega-hydroxymelissate	omega-OH-30:0(1-)	OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O	omega-hydroxytriacontanoate(1-)	30-hydroxytriacontanoate		chebi:76307	chebi:58950		formula	C30H59O3
chebi:63236				pacific blue		6,8-difluoro-7-hydroxy-2-oxo-2H-chromene-3-carboxylic acid	OC(=O)c1cc2cc(F)c(O)c(F)c2oc1=O	InChI=1S/C10H4F2O5/c11-5-2-3-1-4(9(14)15)10(16)17-8(3)6(12)7(5)13/h1-2,13H,(H,14,15)	242.13260	6,8-difluoro-7-hydroxy-3-carboxycoumarin	VYNDHICBIRRPFP-UHFFFAOYSA-N	C10H4F2O5		chebi:25384		reaxys	8067623;	;formula	C10H4F2O5;	;pmid	20000340	20824632	19245228
chebi:4785				enalapril maleate		C24H32N2O9	(S)-1-(N-(1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl)-L-proline maleate (1:1)	enalapril hydrogen maleate	N-((S)-1-ethoxycarbonyl-3-phenylpropyl)-L-alanyl-L-proline maleate (1:1)	OYFJQPXVCSSHAI-QFPUQLAESA-N	N-{N-[(S)-1-ethoxycarbonyl-3-phenylpropyl]-L-alanyl}-L-proline hydrogen maleate	492.51890	OC(=O)\\C=C/C(O)=O.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O	N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl-L-proline (2Z)-but-2-enedioate	InChI=1S/C20H28N2O5.C4H4O4/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25;5-3(6)1-2-4(7)8/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,16-,17-;/m0./s1				cas	76095-16-4;	;drugbank	DB00584;	;kegg	D00621;	;beilstein	3645274;	;formula	C24H32N2O9
chebi:92573				N-[3-(4-phenyl-2-thiazolyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide		397.560	C21H23N3OS2	InChI=1S/C21H23N3OS2/c1-13(2)24-10-9-16-18(11-24)27-21(22-14(3)25)19(16)20-23-17(12-26-20)15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3,(H,22,25)	OAUFLOAIBLNCFJ-UHFFFAOYSA-N	CC(C)N1CCC2=C(C1)SC(=C2C3=NC(=CS3)C4=CC=CC=C4)NC(=O)C				lincs	LSM-2719;	;formula	C21H23N3OS2
chebi:62188				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-Galp		beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-D-Gal	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O	WVQZPJCYAFFWHK-KIMKOAOQSA-N	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-D-galactopyranose	910.82210	(Gal)3 (GlcNAc)2	C34H58N2O26	beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)]-D-galactopyranose	InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(60-33-24(50)22(48)17(43)10(3-37)56-33)12(5-39)58-31(15)54-7-14-19(45)29(26(52)30(53)55-14)62-32-16(36-9(2)42)21(47)28(13(6-40)59-32)61-34-25(51)23(49)18(44)11(4-38)57-34/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22+,23+,24-,25-,26-,27-,28-,29+,30?,31-,32+,33+,34+/m1/s1				kegg	G00382;	;pmid	6194884;	;formula	C34H58N2O26
chebi:28645		chebi:10373	chebi:42560	chebi:22766		beta-D-fructofuranose		beta-D-Fructose	beta-D-arabino-Hexulose	beta-D-fructofuranose	180.15588	beta-Levulose	InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1	C6H12O6	RFSUNEUAIZKAJO-ARQDHWQXSA-N	OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O	beta-Fruit sugar	FRUCTOSE		chebi:37721		beilstein	1680732;	;pdbechem	FRU;	;kegg	C02336;	;formula	C6H12O6;	;cas	53188-23-1;	;knapsack	C00001117
chebi:65295				N-alkylphthalic monoamide(1-)		a phtalamide	C8H5NO3R	[O-]C(=O)c1ccccc1C(=O)N[*]		chebi:22718		formula	C8H5NO3R
chebi:50838				drospirenone		METQSPRSQINEEU-HXCATZOESA-N	drospirenonum	drospirenona	6beta,7beta;15beta,16beta-Dimethylene-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone	drospirenone	Dehydrospirorenone	C24H30O3	3-oxo-6alpha,7alpha,15alpha,16alpha-tetrahydro-7'H,16'H-dicyclopropa[6,7;15,16]-17alpha-pregn-4-ene-21,17-carbolactone	[H][C@]12CC[C@@]3(C)[C@@]([H])([C@@H]4C[C@@H]4[C@@]33CCC(=O)O3)[C@]1([H])[C@H]1C[C@H]1C1=CC(=O)CC[C@]21C	1,2-Dihydrospirorenone	InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1	366.49320		chebi:47788	chebi:26766	chebi:47909		wikipedia	Drospirenone;	;cas	67392-87-4;	;kegg	D03917;	;formula	C24H30O3;	;drugbank	DB01395;	;beilstein	4765500;	;patent	US4129564	DE2652761
chebi:91292				alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1<->1')-N-acylsphingosine		alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1<->1')-N-acylsphingosine	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1<->1')-N-acylsphing-4-enine	1071.146	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1<->1')-Cer	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1<->1')-N-acylsphing-4-enine	O([C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(O)=O)O)CO)C[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1<->1')-ceramide	C47H80N3O24R		chebi:36546		formula	C47H80N3O24R
chebi:100779				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		ISBRQPNQXSURAN-DPQCAWRDSA-N	InChI=1S/C28H34N2O6/c1-17(18-5-3-2-4-6-18)29-26(32)15-21-14-23-22-13-20(30-28(33)19-9-11-34-12-10-19)7-8-24(22)36-27(23)25(16-31)35-21/h2-8,13,17,19,21,23,25,27,31H,9-12,14-16H2,1H3,(H,29,32)(H,30,33)/t17-,21+,23-,25+,27+/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	C28H34N2O6	494.580				lincs	LSM-12153;	;formula	C28H34N2O6
chebi:118643				4-fluoro-N-[2-[(2R,5R,6R)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]benzamide		454.489	DCOUIHVSHDCYLI-QRQLOZEOSA-N	C21H24F2N2O5S	InChI=1S/C21H24F2N2O5S/c22-15-7-5-14(6-8-15)21(27)24-12-11-16-9-10-18(19(13-26)30-16)25-31(28,29)20-4-2-1-3-17(20)23/h1-8,16,18-19,25-26H,9-13H2,(H,24,27)/t16-,18-,19+/m1/s1	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)C2=CC=C(C=C2)F)CO)NS(=O)(=O)C3=CC=CC=C3F				lincs	LSM-30092;	;formula	C21H24F2N2O5S
chebi:39290				cryolite		Eisstein	Cryolite	ice spar	Kryolith	Greenland spar	AlF6Na3		chebi:39289		cas	15096-52-3;	;gmelin	45203	47306	107552;	;formula	AlF6Na3
chebi:116233				3-methyl-4-(7-methyl-2-indolizinyl)-1,2,5-oxadiazole		CC1=CC2=CC(=CN2C=C1)C3=NON=C3C	C12H11N3O	213.236	InChI=1S/C12H11N3O/c1-8-3-4-15-7-10(6-11(15)5-8)12-9(2)13-16-14-12/h3-7H,1-2H3	LINODUCFMAMRFQ-UHFFFAOYSA-N				lincs	LSM-27688;	;formula	C12H11N3O
chebi:114645				2-[3-(diethylamino)propylamino]-4-(methoxymethyl)-6-methyl-3-pyridinecarbonitrile		InChI=1S/C16H26N4O/c1-5-20(6-2)9-7-8-18-16-15(11-17)14(12-21-4)10-13(3)19-16/h10H,5-9,12H2,1-4H3,(H,18,19)	CCN(CC)CCCNC1=C(C(=CC(=N1)C)COC)C#N	290.404	C16H26N4O	UZEWKCCRRLSPDD-UHFFFAOYSA-N		chebi:18379		lincs	LSM-26107;	;formula	C16H26N4O
chebi:120117				2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		417.499	C22H31N3O5	InChI=1S/C22H31N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-8,16,18-20,26H,9-15H2,1H3,(H,23,27)(H,24,28)/t16-,18+,19+,20+/m1/s1	NQVHKOMHSOOYQX-GTAWCEEGSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3		chebi:22475		lincs	LSM-31560;	;formula	C22H31N3O5
chebi:80612				6-Thioxanthine 5'-monophosphate		InChI=1S/C10H13N4O8PS/c15-5-3(1-21-23(18,19)20)22-9(6(5)16)14-2-11-4-7(14)12-10(17)13-8(4)24/h2-3,5-6,9,15-16H,1H2,(H2,18,19,20)(H2,12,13,17,24)/t3-,5-,6-,9-/m1/s1	C10H13N4O8PS	WMRIOGFRJLQENF-UUOKFMHZSA-N	380.27100	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=S				cas	3237-49-8;	;kegg	C16618;	;formula	C10H13N4O8PS
chebi:117813				(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		525.724	InChI=1S/C31H47N3O4/c1-23-19-34(24(2)22-35)31(36)28-18-27(32(4)5)15-16-29(28)38-25(3)12-10-11-17-37-30(23)21-33(6)20-26-13-8-7-9-14-26/h7-9,13-16,18,23-25,30,35H,10-12,17,19-22H2,1-6H3/t23-,24+,25-,30-/m0/s1	C31H47N3O4	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	OPCOPDBCCFUTHV-SODQHWRNSA-N		chebi:24995		lincs	LSM-29262;	;formula	C31H47N3O4
chebi:116627				2-[2-[2-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-oxo-5-thiazolyl]acetic acid		447.894	InChI=1S/C20H18ClN3O5S/c1-28-16-8-12(5-6-15(16)29-11-13-3-2-4-14(21)7-13)10-22-24-20-23-19(27)17(30-20)9-18(25)26/h2-8,10,17H,9,11H2,1H3,(H,25,26)(H,23,24,27)	GZWPZEFQPQNJDX-UHFFFAOYSA-N	COC1=C(C=CC(=C1)C=NNC2=NC(=O)C(S2)CC(=O)O)OCC3=CC(=CC=C3)Cl	C20H18ClN3O5S		chebi:51683		lincs	LSM-28082;	;formula	C20H18ClN3O5S
chebi:122551				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		C28H40N4O4S	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4	528.709	BRQCDNWRPXIVHI-RLSLOFABSA-N	InChI=1S/C28H40N4O4S/c1-19-15-32(17-26-29-12-13-37-26)20(2)18-36-24-11-10-22(30-27(33)21-8-6-5-7-9-21)14-23(24)28(34)31(3)16-25(19)35-4/h10-14,19-21,25H,5-9,15-18H2,1-4H3,(H,30,33)/t19-,20-,25-/m0/s1		chebi:24995		lincs	LSM-33994;	;formula	C28H40N4O4S
chebi:9928				Valtratum		Valtratum	Valtrate	C22H30O8	CC(C)CC(=O)O[C@H]1C=C2[C@H]([C@H](OC(=O)CC(C)C)OC=C2COC(C)=O)[C@@]11CO1	BDIAUFOIMFAIPU-KVJIRVJXSA-N	422.470	InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1		chebi:35748		cas	18296-44-1;	;kegg	C09801;	;knapsack	C00003101;	;formula	C22H30O8
chebi:81328				Gambiriin B1		C30H26O11	InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)22(37)5-12)28-26(40-25)11-21(36)16-9-24(39)29(41-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24-25,27,29,31-39H,9-10H2/t24-,25-,27-,29+/m0/s1	HLOYODWMNGTCGH-SEGPTPNXSA-N	O[C@H]1Cc2c(O)cc3O[C@@H](Cc4c(O)cc(O)cc4O)[C@@H](c3c2O[C@@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1	562.52080				kegg	C17775;	;formula	C30H26O11
chebi:83755				N-acylicosasphinganine-1-phosphoethanolamine		N-acylicosadihydrosphingosine-1-phosphoethanolamine	C23H48N2O6PR	N-acyl C(20)-sphinganine-1-phosphoethanolamine	eicosadihydroceramide-1-phosphoethanolamine	479.61080	CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(O)(=O)OCCN)NC([*])=O	icosadihydroceramide-1-phosphoethanolamine	N-acyleicosasphinganine-1-phosphoethanolamine	N-acyleicosadihydrosphingosine-1-phosphoethanolamine		chebi:73204		formula	C23H48N2O6PR
chebi:111783				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		InChI=1S/C20H29N3O4/c1-12-10-23(13(2)11-24)20(26)15-5-4-6-16(22-19(25)14-7-8-14)18(15)27-17(12)9-21-3/h4-6,12-14,17,21,24H,7-11H2,1-3H3,(H,22,25)/t12-,13+,17+/m1/s1	375.463	C20H29N3O4	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@H]1CNC)[C@@H](C)CO	COTDYGDWXSSLGS-IGCXYCKISA-N				lincs	LSM-23196;	;formula	C20H29N3O4
chebi:82778				citrate-coated Ag NP		citrate-coated Ag NPs	citrate-coated silver nanoparticles	citrate-coated Ag nanoparticles	citrate-coated silver nanoparticle	citrate-coated Ag nanoparticle		chebi:82776		pmid	22148238
chebi:30591				disilicon(1+)		56.17100	[Si2](+)	disilicon(1+)	InChI=1S/Si2/c1-2/q+1	Si2	[Si]#[Si+]	Si2(+)	MEMLCQNRJARANC-UHFFFAOYSA-N				gmelin	352;	;formula	Si2
chebi:66621				neurolenin B		(3aS,4S,5R,6S,8Z,10R,11aR)-5-(acetyloxy)-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,6,7,10,11,11a-decahydrocyclodeca[b]furan-4-yl 3-methylbutanoate	422.46880	C22H30O8	UVRIFAYGSSDVER-MBZNIOTRSA-N	InChI=1S/C22H30O8/c1-11(2)9-17(25)30-19-18-13(4)21(26)29-15(18)10-12(3)7-8-16(24)22(6,27)20(19)28-14(5)23/h7-8,11-12,15,18-20,27H,4,9-10H2,1-3,5-6H3/b8-7-/t12-,15+,18-,19-,20+,22+/m0/s1	[H][C@@]12C[C@@H](C)\\C=C/C(=O)[C@@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@@]1([H])C(=C)C(=O)O2		chebi:73011	chebi:35748	chebi:51689	chebi:47622		pmid	10479310	12116880;	;formula	C22H30O8;	;reaxys	9163718
chebi:39046				2-[bis(2-hydroxyethyl)amino]ethanesulfonate		2-[bis(2-hydroxyethyl)amino]ethanesulfonate	212.24510	OCCN(CCO)CCS([O-])(=O)=O	InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)/p-1	C6H14NO5S	AJTVSSFTXWNIRG-UHFFFAOYSA-M		chebi:62081	chebi:39043		formula	C6H14NO5S
chebi:111920				4-chloro-N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C24H32ClN3O5S	510.048	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C24H32ClN3O5S/c1-16-13-27(3)17(2)15-33-22-11-8-19(12-21(22)24(29)28(4)14-23(16)32-5)26-34(30,31)20-9-6-18(25)7-10-20/h6-12,16-17,23,26H,13-15H2,1-5H3/t16-,17-,23-/m1/s1	PRLREIFIMPFNBP-SEPYTNNBSA-N		chebi:24995		lincs	LSM-23333;	;formula	C24H32ClN3O5S
chebi:83359				N-icosanoylsphingosine-1-phosphocholine		N-icosanoylsphing-4-enine-1-phosphocholine	sphingomyelin (d18:1/20:0)	(2S,3R,4E)-3-hydroxy-2-(icosanoylamino)octadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate	(2S,3R,4E)-3-hydroxy-2-(icosanoylamino)octadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	N-eicosanoylsphingosine-1-phosphocholine	SM(d18:1/20:0)	N-arachidoylsphingosine-1-phosphocholine	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCCCCC	InChI=1S/C43H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h34,36,41-42,46H,6-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b36-34+/t41-,42+/m0/s1	C43H87N2O6P	N-arachidoylsphing-4-enine-1-phosphocholine	759.13440	AADLTHQNYQJHQV-SVLGDMRNSA-N	N-eicosanoylsphing-4-enine-1-phosphocholine	C20 Sphingomyelin	N-(eicosanoyl)-sphing-4-enine-1-phosphocholine		chebi:72523	chebi:17636		hmdb	HMDB12102;	;reaxys	25968936;	;formula	C43H87N2O6P;	;lipid_maps_instance	LMSP03010005
chebi:119112				2-[(2S,3R,6R)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide		CC1=C(C(=NO1)C)NC(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	InChI=1S/C26H28N4O5/c1-16-25(17(2)35-30-16)29-26(33)28-22-13-12-21(34-23(22)15-31)14-24(32)27-20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-13,21-23,31H,14-15H2,1-2H3,(H,27,32)(H2,28,29,33)/t21-,22+,23+/m0/s1	PFEWRFQNGBURGF-YTFSRNRJSA-N	476.525	C26H28N4O5				lincs	LSM-30561;	;formula	C26H28N4O5
chebi:107454				5-(1-azepanyl)-1,3,4-thiadiazol-2-amine		198.290	C1CCCN(CC1)C2=NN=C(S2)N	OQLGBSGAQITNNB-UHFFFAOYSA-N	InChI=1S/C8H14N4S/c9-7-10-11-8(13-7)12-5-3-1-2-4-6-12/h1-6H2,(H2,9,10)	C8H14N4S		chebi:23665		lincs	LSM-18809;	;formula	C8H14N4S
chebi:131192				2-isothiocyanatoethyl phosphate		InChI=1S/C3H6NO4PS/c5-9(6,7)8-2-1-4-3-10/h1-2H2,(H2,5,6,7)	2-isothiocyanatoethyl dihydrogen phosphate	JLPKNCULJRQTGL-UHFFFAOYSA-N	S=C=NCCOP(O)(=O)O	C3H6NO4PS	183.124				formula	C3H6NO4PS
chebi:32038				pralidoxime iodide		[I-].C[n+]1ccccc1\\C=N\\O	iodure de pralidoxime	C7H9IN2O	264.06360	pralidoxime iodide	InChI=1S/C7H8N2O.HI/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H	2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium iodide	ioduro de pralidoxima	QNBVYCDYFJUNLO-UHFFFAOYSA-N	pralidoximi iodidum	C7H9N2O.I				cas	94-63-3;	;beilstein	3730697;	;kegg	D01572;	;formula	C7H9N2O.I	C7H9IN2O
chebi:78656				N-hexadecanoylphytosphingosine-1-phosphoethanolamine zwitterion		N-hexadecanoyl-4-hydroxysphinganine-1-phosphoethanolamine zwitterion	N-hexadecanoyl-4-hydroxysphinganine-1-phosphoethanolamine	678.96370	2-azaniumylethyl (2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl phosphate	CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[NH3+])[C@H](O)[C@H](O)CCCCCCCCCCCCCC	JDUVQRDXHABMAD-LFBNJJMOSA-N	N-palmitoyl-4-hydroxysphinganine-1-phosphoethanolamine zwitterion	InChI=1S/C36H75N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(40)38-33(32-45-46(42,43)44-31-30-37)36(41)34(39)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,36,39,41H,3-32,37H2,1-2H3,(H,38,40)(H,42,43)/t33-,34+,36-/m0/s1	N-palmitoylphytosphingosine-1-phosphoethanolamine zwitterion	2-azaniumylethyl (2S,3S,4R)-3,4-dihydroxy-2-(palmitoylamino)octadecyl phosphate	C36H75N2O7P		chebi:78657		pmid	19454763;	;formula	C36H75N2O7P
chebi:106190				LSM-17551		502.625	C26H34N2O6S	HCERARMSZYIAOP-KHCICDEESA-N	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)CC3=CC=C(C=C3)C(=O)O)C)[C@H](C)CO	InChI=1S/C26H34N2O6S/c1-5-6-20-9-12-25-23(13-20)34-24(18(2)14-28(19(3)17-29)35(25,32)33)16-27(4)15-21-7-10-22(11-8-21)26(30)31/h5-13,18-19,24,29H,14-17H2,1-4H3,(H,30,31)/t18-,19-,24-/m1/s1		chebi:22723		lincs	LSM-17551;	;formula	C26H34N2O6S
chebi:88723				DG(14:1(9Z)/20:2(11Z,14Z)/0:0)		Diacylglycerol(34:3)	Diacylglycerol	DAG(14:1/20:2)	DAG(34:3)	Diglyceride	1-Myristoleoyl-2-eicosadienoyl-sn-glycerol	DG(14:1/20:2)	C37H66O5	590.918	YMQRUULVAHFQLL-MJRSHOOBSA-N	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	Diacylglycerol(14:1/20:2)	InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,35,38H,3-9,14-15,18-34H2,1-2H3/b12-10-,13-11-,17-16-/t35-/m0/s1	DG(14:1n5/20:2n6)	DAG(14:1w5/20:2w6)	DG(14:1w5/20:2w6)	DAG(14:1n5/20:2n6)	Diacylglycerol(14:1w5/20:2w6)	DG(34:3)	Diacylglycerol(14:1n5/20:2n6)	(2S)-1-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (11Z,14Z)-icosa-11,14-dienoate		chebi:23899		hmdb	HMDB07051;	;pmid	20671299;	;formula	C37H66O5
chebi:15618		chebi:224	chebi:10896		(3Z)-phycoerythrobilin		C33H38N4O6	C\\C=C1\\[C@@H](C)C(=O)N\\C\\1=C/C1=N/C(=C\\c2[nH]c(C[C@H]3NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)/C(CCC(O)=O)=C1C	586.67800	(3Z)-8,12-bis(2-carboxyethyl)-18-ethenyl-3-ethylidene-2,7,13,17-tetramethyl-2,3,15,16-tetrahydrobiline-1,19(21H,24H)-dione	InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,27-14-,29-15-/t19-,26-/m1/s1	(3Z)-Phycoerythrobilin	CNEWLWMGPFUJPG-RJSGNYMKSA-N		chebi:36741		kegg	C05912;	;formula	C33H38N4O6
chebi:66212				5,7,3',4'-tetrahydroxy-2'-(3,3-dimethylallyl)isoflavone		CC(C)=CCc1c(O)c(O)ccc1-c1coc2cc(O)cc(O)c2c1=O	XIUMMQJDWWYGHD-UHFFFAOYSA-N	354.35330	3-[3,4-dihydroxy-2-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-4H-chromen-4-one	C20H18O6	InChI=1S/C20H18O6/c1-10(2)3-4-13-12(5-6-15(22)19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3		chebi:55465		reaxys	15869591;	;formula	C20H18O6;	;pmid	16441066
chebi:39413				4,4'-dichlorobenzilic acid		LXFMMUDXRIMBHN-UHFFFAOYSA-N	297.13280	bis(4-chlorophenyl)(hydroxy)acetic acid	C14H10Cl2O3	OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	InChI=1S/C14H10Cl2O3/c15-11-5-1-9(2-6-11)14(19,13(17)18)10-3-7-12(16)8-4-10/h1-8,19H,(H,17,18)		chebi:36685	chebi:26878		cas	23851-46-9;	;beilstein	2383632;	;formula	C14H10Cl2O3
chebi:116685				2-(4-bromo-3-methylphenyl)-4-[(3-methoxypropylamino)methylidene]-5-methyl-3-pyrazolone		C16H20BrN3O2	CC1=C(C=CC(=C1)N2C(=O)C(=CNCCCOC)C(=N2)C)Br	CPEJJGIWBQOMHB-UHFFFAOYSA-N	366.253	InChI=1S/C16H20BrN3O2/c1-11-9-13(5-6-15(11)17)20-16(21)14(12(2)19-20)10-18-7-4-8-22-3/h5-6,9-10,18H,4,7-8H2,1-3H3				lincs	LSM-28140;	;formula	C16H20BrN3O2
chebi:84084				3-PEA-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-alpha-Kdo-(2->6)-(de-O-acylated lipid A)		C120H227N4O53P5	3-PEA-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-alpha-Kdo-(2->6)-(de-O-acylated lipid A)	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O	InChI=1S/C120H227N4O53P5/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(137)163-86(66-60-54-48-42-35-29-23-17-11-5)76-98(139)167-112-100(124-94(135)75-85(65-59-53-47-41-34-28-22-16-10-4)162-95(136)67-61-55-49-43-36-30-24-18-12-6)115(158-81-91-101(140)111(166-97(138)74-84(129)64-58-52-46-40-33-27-21-15-9-3)99(116(164-91)175-182(156,157)177-180(152,153)161-72-70-122)123-93(134)73-83(128)63-57-51-45-39-32-26-20-14-8-2)165-92(110(112)173-181(154,155)176-178(147,148)149)82-159-120(119(145)146)77-87(130)108(109(172-120)90(133)80-127)170-117-104(143)113(102(141)106(168-117)88(131)78-125)171-118-105(144)114(174-179(150,151)160-71-69-121)103(142)107(169-118)89(132)79-126/h83-92,99-118,125-133,140-144H,7-82,121-122H2,1-6H3,(H,123,134)(H,124,135)(H,145,146)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H2,147,148,149)/t83-,84-,85-,86-,87-,88+,89+,90-,91-,92-,99-,100-,101-,102-,103-,104+,105+,106-,107-,108-,109-,110-,111-,112-,113+,114+,115-,116-,117-,118-,120-/m1/s1	(5R)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->5)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-[hydroxy(phosphonooxy)phosphoryl]-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-1-O-[{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-alpha-D-glucopyranose	XKWRWDCQEFNULL-CFDCENMDSA-N	2728.95020		chebi:25051	chebi:87659	chebi:87691		pmid	24013955;	;formula	C120H227N4O53P5
chebi:90528				VX-745		5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one	C19H9Cl2F2N3OS	VX745	FC=1C=CC(SC2=NN3C(C=C2)=C(C(=O)N=C3)C=4C(Cl)=CC=CC4Cl)=C(C1)F	436.264	VEPKQEUBKLEPRA-UHFFFAOYSA-N	InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H	VX 745		chebi:38582	chebi:23697	chebi:35683		pdbechem	52P;	;formula	C19H9Cl2F2N3OS;	;cas	209410-46-8;	;drugbank	DB07138;	;pmid	16302819	19751974	25836052	25086905	26401942	22868770;	;lincs	LSM-1169;	;reaxys	10294643
chebi:27859		chebi:30309	chebi:20616	chebi:30310	chebi:12767	chebi:20614	chebi:2102	chebi:12770	chebi:12769		S-methyl-5-thio-alpha-D-ribose 1-phosphate		C6H13O7PS	260.20298	5-S-methyl-1-O-phosphono-5-thio-alpha-D-ribofuranose	5-S-methyl-5-thio-alpha-D-ribofuranose 1-(dihydrogen phosphate)	CSC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O	InChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4-,5-,6-/m1/s1	JTFITTQBRJDSTL-KVTDHHQDSA-N	S-Methyl-5-thio-5-deoxy-D-ribose 1-phosphate	S-Methyl-5-thio-D-ribose 1-phosphate	S-Methyl-5-thio-alpha-D-ribose 1-phosphate				kegg	C04188;	;formula	C6H13O7PS	260.20298
chebi:68920				bruceolline I		231.24720	InChI=1S/C13H13NO3/c1-13(2)11-9(10(16)12(13)17)7-4-3-6(15)5-8(7)14-11/h3-5,12,14-15,17H,1-2H3/t12-/m0/s1	(2R)-2,6-dihydroxy-3,3-dimethyl-3,4-dihydrocyclopenta[b]indol-1(2H)-one	C13H13NO3	CC1(C)[C@@H](O)C(=O)c2c1[nH]c1cc(O)ccc21	YVCJAXRJLMHQET-LBPRGKRZSA-N		chebi:3992		pmid	22070654;	;formula	C13H13NO3;	;reaxys	22123610
chebi:96493				2-[[[(4R,5S)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		KSASPYMRGHUFQD-SEXOINJZSA-N	556.648	InChI=1S/C29H33FN2O6S/c1-19-15-32(20(2)18-33)39(36,37)28-13-10-22(21-8-11-24(30)12-9-21)14-26(28)38-27(19)17-31(3)16-23-6-4-5-7-25(23)29(34)35/h4-14,19-20,27,33H,15-18H2,1-3H3,(H,34,35)/t19-,20-,27-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC=CC=C4C(=O)O)[C@H](C)CO	C29H33FN2O6S		chebi:22723		lincs	LSM-7872;	;formula	C29H33FN2O6S
chebi:88628				PI(18:1(11Z)/20:3(5Z,8Z,11Z))		Phosphatidylinositol(18:1n7/20:3n9)	PI(18:1n7/20:3n9)	PIno(18:1w7/20:3w9)	Phosphatidylinositol(18:1/20:3)	PI(18:1w7/20:3w9)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])(O)=O	PI(18:1/20:3)	[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(18:1/20:3)	Phosphatidylinositol(38:4)	LQOUCIOTQDTGNO-FBILJRGDSA-N	PI(38:4)	Phosphatidylinositol(18:1w7/20:3w9)	C47H83O13P	1-Vaccenoyl-2-meadoyl-sn-glycero-3-phosphoinositol	887.130	InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16-17,19,22,24,28,30,39,42-47,50-54H,3-13,15,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b16-14-,19-17-,24-22-,30-28-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	PIno(38:4)	PIno(18:1n7/20:3n9)	1-(11Z-Octadecenoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09830;	;metacyc	Phosphatidylinositols;	;formula	C47H83O13P;	;pmid	20671299
chebi:130539				(1S,2aS,8bS)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-(4-oxanylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		C1COCCC1CN2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@H]2CO)C(=O)NC5=CC(=CC=C5)Cl	SNUUNLITQQJOCW-ZLNRFVROSA-N	441.951	InChI=1S/C24H28ClN3O3/c25-17-4-3-5-18(12-17)26-24(30)28-14-21-23(19-6-1-2-7-20(19)28)22(15-29)27(21)13-16-8-10-31-11-9-16/h1-7,12,16,21-23,29H,8-11,13-15H2,(H,26,30)/t21-,22-,23+/m1/s1	C24H28ClN3O3				lincs	LSM-42088;	;formula	C24H28ClN3O3
chebi:59208				beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp		Galb1-3GalNAcb1-4(Neu5Aca2-3)Galb1-4Glcb	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	998.88420	beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc	NSWYGIPOSHIRHB-ZMCCZBDLSA-N	Neu5Acalpha2-3(Galbeta1-3GalNAcbeta1-4)Galbeta1-4Glcbeta	InChI=1S/C37H62N2O29/c1-9(45)38-17-11(47)3-37(36(58)59,67-30(17)19(49)12(48)4-40)68-31-26(56)35(64-27-15(7-43)60-32(57)24(54)23(27)53)63-16(8-44)28(31)65-33-18(39-10(2)46)29(21(51)14(6-42)61-33)66-34-25(55)22(52)20(50)13(5-41)62-34/h11-35,40-44,47-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,37-/m0/s1	N-acetyl-alpha-neuraminyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucose	Galbeta1-3GalNAcbeta1-4(Neu5Acalpha2-3)Galbeta1-4Glcbeta	GM1 carbohydrate moiety	C37H62N2O29	G(M1)-Oligosaccharide	alpha-Neup5Ac-(2->3)-[beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO	O-(N-acetyl-alpha-neuraminosyl)-(2-3)-O-(O-beta-D-galactopyranosyl-(1-3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1-4))-O-beta-D-galactopyranosyl-(1-4)-beta-D-glucopyranose	alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc		chebi:62675		beilstein	8754288;	;cas	85373-04-2;	;reaxys	8754288;	;formula	C37H62N2O29;	;pmid	11012028	19695255	12183547	19105626	25568069	19443021
chebi:87527				methyl undecanoate		methyl undecylenate	200.31780	XPQPWPZFBULGKT-UHFFFAOYSA-N	undecanoic acid methyl ester	CCCCCCCCCCC(=O)OC	C12H24O2	methyl undecanoate	InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-11H2,1-2H3		chebi:4986		cas	1731-86-8;	;pmid	23452468;	;formula	C12H24O2;	;reaxys	1762129
chebi:70494				(-)-Alstolucine C		C20H22N2O4	354.39970	InChI=1S/C20H22N2O4/c1-11(23)13-10-22(25)8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)26-2)12(13)9-16(20)22/h3-6,12-13,16,21H,7-10H2,1-2H3/t12-,13-,16-,20+,22?/m0/s1	[H][C@]1(C[N+]2([O-])CC[C@@]34C(Nc5ccccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])C(C)=O	DHECBQUIZKPOOU-SRQGGJSVSA-N		chebi:25248		pmid	21043460;	;formula	C20H22N2O4
chebi:5407				glucoiberverin(1-)		[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/CCCSC	InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1	Glucoiberverin	C11H20NO9S3	406.477	3-methylthiopropylglucosinolate	1-S-[(1Z)-4-(methylsulfanyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose	ZCZCVJVUJGULMO-IIPHORNXSA-M		chebi:62651		beilstein	7726720;	;kegg	C08412;	;formula	C11H20NO9S3;	;cas	26888-03-9;	;reaxys	7726720;	;metacyc	3-METHYLTHIOPROPYL-GLUCOSINOLATE
chebi:122731				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenoxybenzamide		C30H35N3O5	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C	HUDWACAATGSXNV-GGJMMHKRSA-N	InChI=1S/C30H35N3O5/c1-20-17-31-21(2)19-37-27-15-12-23(16-26(27)30(35)33(3)18-28(20)36-4)32-29(34)22-10-13-25(14-11-22)38-24-8-6-5-7-9-24/h5-16,20-21,28,31H,17-19H2,1-4H3,(H,32,34)/t20-,21+,28+/m1/s1	517.617		chebi:35618		lincs	LSM-34174;	;formula	C30H35N3O5
chebi:37536				L-mannarate(2-)		L-mannarate	InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4-/m1/s1	C6H8O8	DSLZVSRJTYRBFB-ZNIBRBMXSA-L	208.12292	[H][C@](O)(C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C([O-])=O		chebi:37539		formula	C6H8O8
chebi:86982				(2R)-2,6-dimethylheptanoyl-CoA(4-)		(2R,6)-dimethylheptanoyl-CoA	(2R)-2,6-dimethylheptanoyl-coenzyme A(4-)	GPXWBKWDXPBLKS-NHZRKUKBSA-J	InChI=1S/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t18-,19-,22-,23-,24+,28-/m1/s1	CC(C)CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	903.72700	C30H48N7O17P3S		chebi:84847		pmid	11060359;	;formula	C30H48N7O17P3S
chebi:111883				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		483.561	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=NC=CN=C3)C)OC)C	LUHNOTAECPFVLC-YVHKJVDXSA-N	C25H33N5O5	InChI=1S/C25H33N5O5/c1-6-23(31)28-18-7-8-19-21(11-18)35-15-17(3)30(25(33)20-12-26-9-10-27-20)13-16(2)22(34-5)14-29(4)24(19)32/h7-12,16-17,22H,6,13-15H2,1-5H3,(H,28,31)/t16-,17-,22+/m1/s1		chebi:24995		lincs	LSM-23296;	;formula	C25H33N5O5
chebi:94364				LSM-5030		InChI=1S/C17H21NO5/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15+,16+,18?/m1/s1	GSYQNAMOFFWAPF-UORVEELQSA-N	319.353	C17H21NO5	C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)[O-]		chebi:61355		lincs	LSM-5030;	;formula	C17H21NO5
chebi:23012				carbon disulfide		carbon disulphide	QGJOPFRUJISHPQ-UHFFFAOYSA-N	Carbon disulfide	CS2	S=C=S	carbon disulfide	disulfidocarbon	InChI=1S/CS2/c2-1-3	76.14270				cas	75-15-0;	;um-bbd_compid	c0561;	;kegg	C19033;	;formula	CS2
chebi:89163				DG(18:3(6Z,9Z,12Z)/22:1(13Z)/0:0)		DAG(18:3/22:1)	Diacylglycerol(18:3n6/22:1n9)	DAG(18:3w6/22:1w9)	DG(18:3w6/22:1w9)	(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (13Z)-docos-13-enoate	Diacylglycerol(18:3/22:1)	Diacylglycerol	Diglyceride	Diacylglycerol(18:3w6/22:1w9)	DAG(18:3n6/22:1n9)	1-g-Linolenoyl-2-erucoyl-sn-glycerol	C43H76O5	DG(18:3n6/22:1n9)	DAG(40:4)	1-gamma-Linolenoyl-2-erucoyl-sn-glycerol	673.062	InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,17-19,23,27,29,41,44H,3-11,13,15-16,20-22,24-26,28,30-40H2,1-2H3/b14-12-,19-17-,23-18-,29-27-/t41-/m0/s1	PHXIXXFSDSAIQO-PDGAEXEUSA-N	Diacylglycerol(40:4)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)[H])O	DG(40:4)	DG(18:3/22:1)		chebi:18035		hmdb	HMDB07290;	;pmid	20671299;	;formula	C43H76O5
chebi:16016		chebi:24354	chebi:5453	chebi:14340	chebi:39809		glycerone		DHA	OCC(=O)CO	1,3-propanediol-2-one	1,3-Dihydroxy-2-propanone	Glycerone	1,3-dihydroxypropan-2-one	1,3-Dihydroxyacetone	90.07794	RXKJFZQQPQGTFL-UHFFFAOYSA-N	1,3-Dihydroxydimethyl ketone	Dihydroxyacetone	InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2	alpha,alpha'-dihydroxyacetone	C3H6O3	DIHYDROXYACETONE	Bis(hydroxymethyl) ketone	1,3-Dihydroxypropanone	glycerone	1,3-Dihydroxypropan-2-one				wikipedia	Dihydroxyacetone;	;cas	96-26-4;	;pdbechem	2HA;	;kegg	C00184	D07841;	;hmdb	HMDB01882;	;formula	C3H6O3;	;beilstein	1740268;	;drugbank	DB01775;	;pmid	21549029	23543734	24209782	23554234	21598406	20936361	23748086;	;metacyc	DIHYDROXYACETONE;	;reaxys	1740268
chebi:53533				(E,E)-2-methyl-6-oxohepta-2,4-dienol		C8H12O2	(3E,5E)-7-hydroxy-6-methylhepta-3,5-dien-2-one	CC(=O)\\C=C\\C=C(/C)CO	InChI=1S/C8H12O2/c1-7(6-9)4-3-5-8(2)10/h3-5,9H,6H2,1-2H3/b5-3+,7-4+	140.17970	CZHVRQOHHDVSOA-HJIKTHEYSA-N		chebi:51867	chebi:15734	chebi:51689		formula	C8H12O2
chebi:9959				Vernodalin		InChI=1S/C19H20O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,12-15,20H,1-4,6-8H2/t12-,13+,14+,15-,19+/m0/s1	OCC(=C)C(=O)O[C@H]1C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)C=C	ZSXNBLOPYIJLQV-WSVVRNJXSA-N	360.359	C19H20O7	Vernodalin				cas	21871-10-3;	;kegg	C09576;	;knapsack	C00003384;	;formula	C19H20O7
chebi:116691				7-[[2-(4-chloro-3-methyl-1-pyrazolyl)-1-oxopropyl]amino]-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		FTBJSGFGEYXEHS-UHFFFAOYSA-N	InChI=1S/C17H19ClN8O4S2/c1-7-10(18)4-25(21-7)8(2)13(27)19-11-14(28)26-12(16(29)30)9(5-31-15(11)26)6-32-17-20-22-23-24(17)3/h4,8,11,15H,5-6H2,1-3H3,(H,19,27)(H,29,30)	498.970	C17H19ClN8O4S2	CC1=NN(C=C1Cl)C(C)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=NN=NN4C)C(=O)O		chebi:23066		lincs	LSM-28146;	;formula	C17H19ClN8O4S2
chebi:93100				4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid		InChI=1S/C16H12N2O4/c1-21-13-5-3-2-4-12(13)15-17-14(18-22-15)10-6-8-11(9-7-10)16(19)20/h2-9H,1H3,(H,19,20)	296.278	C16H12N2O4	COC1=CC=CC=C1C2=NC(=NO2)C3=CC=C(C=C3)C(=O)O	YSEMDVLJVOLYNL-UHFFFAOYSA-N				lincs	LSM-3402;	;formula	C16H12N2O4
chebi:131078				1-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C)[C@@H](C)CO	InChI=1S/C21H34N4O4/c1-13(2)22-21(28)23-17-9-7-8-16-19(17)29-18(11-24(5)6)14(3)10-25(20(16)27)15(4)12-26/h7-9,13-15,18,26H,10-12H2,1-6H3,(H2,22,23,28)/t14-,15+,18-/m1/s1	C21H34N4O4	IJQLDHZDAZBKMH-RVKKMQEKSA-N	406.520		chebi:35618		lincs	LSM-42626;	;formula	C21H34N4O4
chebi:62680				4-nitrophenyl beta-sophoroside		p-nitrophenyl sophoroside	4-nitrophenyl beta-D-glucosyl-(1->2)-beta-D-glucoside	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O	Glc-(1->2)-Glc-phi-NO2	p-nitrophenyl beta-sophoroside	C18H25NO13	p-nitrophenyl beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside	InChI=1S/C18H25NO13/c20-5-9-11(22)13(24)15(26)17(30-9)32-16-14(25)12(23)10(6-21)31-18(16)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17+,18-/m1/s1	463.39000	4-nitrophenyl beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside	ZGWCYKZKLZNQQX-GSPJEIBNSA-N	4-nitrophenyl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	p-nitrophenyl beta-D-glucosyl-(1->2)-beta-D-glucoside				pmid	3146022;	;formula	C18H25NO13;	;reaxys	4894752
chebi:113693				1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(4-methylphenyl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	HJQIIGSKSQOFKI-FHAGJXEFSA-N	546.681	C27H38N4O6S	InChI=1S/C27H38N4O6S/c1-17(2)28-27(34)30(6)15-25-19(4)14-31(20(5)16-32)26(33)23-13-21(9-12-24(23)37-25)29-38(35,36)22-10-7-18(3)8-11-22/h7-13,17,19-20,25,29,32H,14-16H2,1-6H3,(H,28,34)/t19-,20-,25+/m1/s1		chebi:35358		lincs	LSM-25125;	;formula	C27H38N4O6S
chebi:88601				PI(18:0/22:5(7Z,10Z,13Z,16Z,19Z))		QLABQLNIHHHJCI-JXVQEMOWSA-N	Phosphatidylinositol(18:0/22:5w3)	913.167	PI(18:0/22:5w3)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])(O)=O	Phosphatidylinositol(18:0/22:5n3)	InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	PI(40:5)	Phosphatidylinositol(18:0/22:5)	PIno(18:0/22:5n3)	PI(18:0/22:5n3)	PIno(18:0/22:5w3)	[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	Phosphatidylinositol(40:5)	PI(18:0/22:5)	PIno(40:5)	1-Octadecanoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(18:0/22:5)	1-Stearoyl-2-docosapentaenoyl-sn-glycero-3-phosphoinositol	C49H85O13P		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09820;	;metacyc	Phosphatidylinositols;	;formula	C49H85O13P;	;pmid	20671299
chebi:91985				5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol		309.401	VWPOSFSPZNDTMJ-UHFFFAOYSA-N	CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O	InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3	C17H27NO4				lincs	LSM-1950;	;formula	C17H27NO4
chebi:120575				N-[(4,5-dibromo-2-furanyl)methylideneamino]-2,3-dihydro-1,4-benzodioxin-6-carboxamide		NBSXJRVUFKLMBN-UHFFFAOYSA-N	C14H10Br2N2O4	InChI=1S/C14H10Br2N2O4/c15-10-6-9(22-13(10)16)7-17-18-14(19)8-1-2-11-12(5-8)21-4-3-20-11/h1-2,5-7H,3-4H2,(H,18,19)	430.048	C1COC2=C(O1)C=CC(=C2)C(=O)NN=CC3=CC(=C(O3)Br)Br				lincs	LSM-32018;	;formula	C14H10Br2N2O4
chebi:15353		chebi:22904	chebi:3137	chebi:41133	chebi:13917		blasticidin S		InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9-,10-,13+,14-/m0/s1	4-amino-1-(4-{[(3S)-3-amino-5-(N-methylcarbamimidamido)pentanoyl]amino}-2,3,4-trideoxy-beta-D-erythro-hex-2-enopyranuronosyl)pyrimidin-2(1H)-one	Blasticidin S	C17H26N8O5	CXNPLSGKWMLZPZ-ZNIXKSQXSA-N	CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)n1ccc(N)nc1=O)C(N)=N	422.43890	Blasticidin-S		chebi:22905		wikipedia	Blasticidin_S;	;pesticides	blasticidin-s;	;pdbechem	BLS;	;kegg	C02010;	;hmdb	HMDB30452;	;formula	C17H26N8O5;	;cas	2079-00-7;	;metacyc	blasticidin-s;	;pmid	5842139	23879927	24782309	3824882	13525246	12964155	23824292	16659097	23377931	23880034;	;knapsack	C00027948	C00016063;	;reaxys	68255
chebi:80925				Aeroplysinin 1		C9H9Br2NO3	COC1=C(Br)[C@H](O)[C@](O)(CC#N)C=C1Br	338.98100	InChI=1S/C9H9Br2NO3/c1-15-7-5(10)4-9(14,2-3-12)8(13)6(7)11/h4,8,13-14H,2H2,1H3/t8-,9-/m0/s1	BGYNLOSBKBOJJD-IUCAKERBSA-N		chebi:26878		cas	28656-91-9;	;kegg	C17099;	;formula	C9H9Br2NO3
chebi:94699				[2-butyl-5-chloro-3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol		424.927	InChI=1S/C22H25ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,27-28,30H,2-3,8,13-14H2,1H3,(H,25,26)	C22H25ClN6O	UAPLZGQBVVVUMU-UHFFFAOYSA-N	CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNNN4)CO)Cl				lincs	LSM-5743;	;formula	C22H25ClN6O
chebi:77394				2,3-dipalmitoyl-sn-glycerol		2,3-dihexadecanoyl-sn-glycerol	C35H68O5	CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCC	DG 0:0/16:0/16:0	2,3-dipalmitin	568.91140	(2R)-3-hydroxypropane-1,2-diyl dihexadecanoate	JEJLGIQLPYYGEE-MGBGTMOVSA-N	InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m1/s1		chebi:75524		reaxys	3597345;	;formula	C35H68O5
chebi:86809				lignin cw compound-287		InChI=1S/C20H26O4/c1-5-7-14-9-10-16(17(11-14)22-3)24-19-13-15(8-6-2)12-18(23-4)20(19)21/h9-13,21H,5-8H2,1-4H3	C20H26O4	VQZVGQGBNDQNOQ-UHFFFAOYSA-N	330.183109312	CCCC=1C=CC(=C(C1)OC)OC2=CC(CCC)=CC(=C2O)OC				formula	C20H26O4
chebi:133518				(E)-3-methylglutaconate anion		(E)-3-methylglutaconate anions	(E)-beta-methylglutaconate anions	(E)-beta-methylglutaconate anion		chebi:133513		formula	
chebi:128136				(8R,9S,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		DPVYQVLSTSPGBR-IARZGTGTSA-N	C1CCN2[C@@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5	InChI=1S/C29H29FN4O2/c30-24-6-3-7-25(17-24)32-29(36)33-15-1-2-16-34-26(19-33)28(27(34)20-35)23-12-10-21(11-13-23)8-9-22-5-4-14-31-18-22/h3-7,10-14,17-18,26-28,35H,1-2,15-16,19-20H2,(H,32,36)/t26-,27+,28-/m0/s1	484.566	C29H29FN4O2				lincs	LSM-39691;	;formula	C29H29FN4O2
chebi:28582		chebi:23413	chebi:3959		cupreine		Cupreine	C19H22N2O2	310.39026	VJFMSYZSFUWQPZ-MBZVMHRFSA-N	InChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/t12-,13-,18+,19+/m0/s1	[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(O)cc12	(9R)-cinchonan-6',9-diol	6'-Hydroxycinchonidine				cas	524-63-0;	;kegg	C06530;	;knapsack	C00026411;	;formula	C19H22N2O2
chebi:91134				L-erythrulose 4-phosphate		C4H9O7P	(2S)-2,4-dihydroxy-3-oxobutyl dihydrogen phosphate	WUVPHPUDYOVMOE-BYPYZUCNSA-N	O(C[C@@H](C(CO)=O)O)P(O)(=O)O	200.084	InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h4-5,7H,1-2H2,(H2,8,9,10)/t4-/m0/s1				pmid	26560079;	;formula	C4H9O7P
chebi:70647				Pseudopalmatine		InChI=1S/C21H22NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h7-12H,5-6H2,1-4H3/q+1	352.40370	C21H22NO4	CLFBXKHKECKSQM-UHFFFAOYSA-N	2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium	COc1cc2CC[n+]3cc4cc(OC)c(OC)cc4cc3-c2cc1OC				formula	C21H22NO4
chebi:114766				6-methyl-2-[[(4-methylanilino)-oxomethyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester		CCOC(=O)C1=C(SC2=C1CCN(C2)C)NC(=O)NC3=CC=C(C=C3)C	C19H23N3O3S	InChI=1S/C19H23N3O3S/c1-4-25-18(23)16-14-9-10-22(3)11-15(14)26-17(16)21-19(24)20-13-7-5-12(2)6-8-13/h5-8H,4,9-11H2,1-3H3,(H2,20,21,24)	373.471	VUYKSZUDMFHYMP-UHFFFAOYSA-N				lincs	LSM-26228;	;formula	C19H23N3O3S
chebi:52378				ergosteryl palmitoleate		633.04130	22E-ergosta-5,7,22-trien-3beta-yl (9Z)-hexadec-9-enoate	InChI=1S/C44H72O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h13-14,22-25,33-35,37,39-41H,8-12,15-21,26-32H2,1-7H3/b14-13-,23-22+/t34-,35+,37-,39+,40-,41-,43-,44+/m0/s1	C44H72O2	[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C/CCCCCC)[C@H](C)\\C=C\\[C@H](C)C(C)C	YNMORHVGYFUEDW-CPYZXPJNSA-N		chebi:52320		formula	C44H72O2
chebi:106189				2-(dimethylamino)-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		C26H33N5O4	479.572	InChI=1S/C26H33N5O4/c1-18-14-31(19(2)17-32)26(34)22-11-21(9-8-20-7-6-10-27-12-20)13-28-25(22)35-23(18)15-30(5)24(33)16-29(3)4/h6-7,10-13,18-19,23,32H,14-17H2,1-5H3/t18-,19-,23+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO	ATGVLJGFQJXEPR-PWHSHALESA-N				lincs	LSM-17550;	;formula	C26H33N5O4
chebi:24599				histidine derivative		histidine derivatives				formula	
chebi:110756				1-(4-fluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		NUZAMTOBMKNCBP-PONJGIIJSA-N	C24H31FN4O4	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C	458.527	InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-10-9-19(11-20(21)23(30)29(3)13-22(15)32-4)28-24(31)27-18-7-5-17(25)6-8-18/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16-,22+/m0/s1		chebi:24995		lincs	LSM-22200;	;formula	C24H31FN4O4
chebi:51816				ATTO 565 meta-isomer		611.03862	C31H31ClN2O9	ATTO 565 free 2,4-dicarboxylic acid	WPKCJVLZWQTZOT-UHFFFAOYSA-N	6-(2,4-dicarboxyphenyl)-1,11-diethyl-3,4,8,9,10,11-hexahydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium perchlorate	InChI=1S/C31H30N2O5.ClHO4/c1-3-32-11-5-7-18-13-23-27(16-25(18)32)38-28-17-26-19(8-6-12-33(26)4-2)14-24(28)29(23)21-10-9-20(30(34)35)15-22(21)31(36)37;2-1(3,4)5/h9-10,13-17H,3-8,11-12H2,1-2H3,(H-,34,35,36,37);(H,2,3,4,5)	[O-]Cl(=O)(=O)=O.CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3ccc(cc3C(O)=O)C(O)=O)cc12		chebi:51819		formula	C31H31ClN2O9
chebi:86026				tRNA threonylcarbamoyladenosine				chebi:33697		
chebi:116349				N-cyclohexyl-1-hydroxy-5-nitro-4-spiro[benzimidazole-2,1'-cyclohexane]imine		SQTZSGDDZUATET-UHFFFAOYSA-N	InChI=1S/C18H24N4O3/c23-21-14-9-10-15(22(24)25)16(19-13-7-3-1-4-8-13)17(14)20-18(21)11-5-2-6-12-18/h9-10,13,23H,1-8,11-12H2	C18H24N4O3	344.409	C1CCC(CC1)N=C2C(=CC=C3C2=NC4(N3O)CCCCC4)[N+](=O)[O-]				lincs	LSM-27803;	;formula	C18H24N4O3
chebi:24275				glucosaminylphosphatidylinositol		glucosaminylphosphatidylinositols		chebi:24410		formula	
chebi:53157				4'-apo-beta-carotenal		C35H46O	[H]C(=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C	4'-apo-beta-carotenal	beta-apo-4'-carotenal	4'-apo-beta-caroten-4'-al	482.73910	InChI=1S/C35H46O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,27H,14,23,26H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+	4'-apo-beta,psi-caroten-4'-al	FTQSFEZUHZHOAT-BRZOAGJPSA-N		chebi:51688		beilstein	2023269;	;pmid	18627463	21749649	15686550	17493127	18812228	17610084;	;formula	C35H46O;	;metacyc	CPD-12935
chebi:114893				4-benzoyl-2-heptyl-5-methyl-4H-pyrazol-3-one		InChI=1S/C18H24N2O2/c1-3-4-5-6-10-13-20-18(22)16(14(2)19-20)17(21)15-11-8-7-9-12-15/h7-9,11-12,16H,3-6,10,13H2,1-2H3	YAPYNCGECVXNED-UHFFFAOYSA-N	300.396	C18H24N2O2	CCCCCCCN1C(=O)C(C(=N1)C)C(=O)C2=CC=CC=C2		chebi:76224		lincs	LSM-26356;	;formula	C18H24N2O2
chebi:116442				(2S)-3-methyl-2-[[(3-methylphenyl)-oxomethyl]amino]butanoic acid (4-oxo-2-pyrimido[2,1-b][1,3]benzothiazolyl)methyl ester		SQMFWJMPYREEDQ-NRFANRHFSA-N	449.524	CC1=CC=CC(=C1)C(=O)N[C@@H](C(C)C)C(=O)OCC2=CC(=O)N3C4=CC=CC=C4SC3=N2	InChI=1S/C24H23N3O4S/c1-14(2)21(26-22(29)16-8-6-7-15(3)11-16)23(30)31-13-17-12-20(28)27-18-9-4-5-10-19(18)32-24(27)25-17/h4-12,14,21H,13H2,1-3H3,(H,26,29)/t21-/m0/s1	C24H23N3O4S		chebi:16180		lincs	LSM-27896;	;formula	C24H23N3O4S
chebi:95373				(2R,3R,4S)-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]-2-azetidinecarbonitrile		C23H21FN2O2	376.424	DGEMMPDKDCWCNC-BHDDXSALSA-N	CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H](N([C@H]2C#N)C(=O)C3=CC(=CC=C3)F)CO	InChI=1S/C23H21FN2O2/c1-15(2)6-7-16-8-10-17(11-9-16)22-20(13-25)26(21(22)14-27)23(28)18-4-3-5-19(24)12-18/h3-5,8-12,15,20-22,27H,14H2,1-2H3/t20-,21+,22+/m0/s1				lincs	LSM-6752;	;formula	C23H21FN2O2
chebi:70035				Licoagroisoflavone		5''-(S)-5,4'-Dihydroxy-5''-isopropenyl-4'',5''-dihydrofurano[2'',3'':6,7]isoflavone	336.33800	CQXOSSCKEFRIBR-OAHLLOKOSA-N	CC(=C)[C@H]1Cc2c(O1)cc1occ(-c3ccc(O)cc3)c(=O)c1c2O	C20H16O5	(2R)-4-hydroxy-6-(4-hydroxyphenyl)-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-5-one	InChI=1S/C20H16O5/c1-10(2)15-7-13-16(25-15)8-17-18(19(13)22)20(23)14(9-24-17)11-3-5-12(21)6-4-11/h3-6,8-9,15,21-22H,1,7H2,2H3/t15-/m1/s1		chebi:38741		pmid	21265557;	;formula	C20H16O5
chebi:97831				LSM-9210		545.627	APWUXYFXBMGRIO-GVNDJSPXSA-N	C31H35N3O6	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@H](C)CO	InChI=1S/C31H35N3O6/c1-20-15-34(21(2)17-35)30(36)26-11-7-6-10-25(26)24-9-5-4-8-22(24)18-38-29(20)16-33(3)31(37)32-23-12-13-27-28(14-23)40-19-39-27/h4-14,20-21,29,35H,15-19H2,1-3H3,(H,32,37)/t20-,21-,29-/m1/s1				lincs	LSM-9210;	;formula	C31H35N3O6
chebi:41576				3'-deamino-3'-(3-cyanomorpholin-4-yl)doxorubicin		3'-DESAMINO-3'-(3-CYANO-4-MORPHOLINYL)-DOXORUBICIN	C32H34N2O12	InChI=1S/C32H34N2O12/c1-14-27(37)18(34-6-7-44-13-15(34)11-33)8-22(45-14)46-20-10-32(42,21(36)12-35)9-17-24(20)31(41)26-25(29(17)39)28(38)16-4-3-5-19(43-2)23(16)30(26)40/h3-5,14-15,18,20,22,27,35,37,39,41-42H,6-10,12-13H2,1-2H3/t14-,15?,18-,20-,22-,27+,32-/m0/s1	(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-(3-cyanomorpholin-4-yl)-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside	3'-(3-Cyano-4-morpholinyl)-3'-deamino-adriamycin	COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H]([C@H](O)[C@H](C)O5)N5CCOCC5C#N)c4c(O)c3C(=O)c12)C(=O)CO	Cyanomorpholinoadriamycin	YIMDLWDNDGKDTJ-QLKYHASDSA-N	638.61864		chebi:18379		beilstein	6050053;	;cas	88254-07-3;	;pdbechem	CMD;	;formula	C32H34N2O12
chebi:111258				2-[(4,7-dimethyl-2-quinazolinyl)thio]-1,2-diphenylethanone		CC1=CC2=C(C=C1)C(=NC(=N2)SC(C3=CC=CC=C3)C(=O)C4=CC=CC=C4)C	C24H20N2OS	InChI=1S/C24H20N2OS/c1-16-13-14-20-17(2)25-24(26-21(20)15-16)28-23(19-11-7-4-8-12-19)22(27)18-9-5-3-6-10-18/h3-15,23H,1-2H3	WQPKOZUXNMBWLU-UHFFFAOYSA-N	384.495				lincs	LSM-22714;	;formula	C24H20N2OS
chebi:96040				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		430.545	InChI=1S/C22H34N6O3/c1-17-11-28(18(2)15-29)22(30)5-4-10-27-13-20(24-25-27)16-31-21(17)14-26(3)12-19-6-8-23-9-7-19/h6-9,13,17-18,21,29H,4-5,10-12,14-16H2,1-3H3/t17-,18-,21+/m1/s1	C22H34N6O3	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=NC=C3)N=N2)[C@H](C)CO	QXBLKCOAOVMUQM-OPYAIIAOSA-N		chebi:24995		lincs	LSM-7419;	;formula	C22H34N6O3
chebi:30127				fluorochlorane oxide		[ClOF]	fluoro-lambda(3)-chloranone	AXCBHWGTRNNXKG-UHFFFAOYSA-N	FCl=O	ClFO	[ClFO]	InChI=1S/ClFO/c2-1-3	chlorine fluoride oxide	70.45050	fluoridooxidochlorine	chlorine oxygen fluoride	FClO				cas	34240-86-3;	;gmelin	362249;	;formula	ClFO
chebi:82875				(24S)-24-hydroxycholesterol 3-linoleoate		(24S)-24-hydroxycholest-5-en-3beta-yl (9Z,12Z)-octadeca-9,12-dienoate	(24S)-hydroxycholesterol 3-linoleoate	(24S)-hydroxycholesteryl 3-linoleoate	C45H76O3	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CC[C@H](O)C(C)C	InChI=1S/C45H76O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-43(47)48-37-29-31-44(5)36(33-37)24-25-38-40-27-26-39(45(40,6)32-30-41(38)44)35(4)23-28-42(46)34(2)3/h11-12,14-15,24,34-35,37-42,46H,7-10,13,16-23,25-33H2,1-6H3/b12-11-,15-14-/t35-,37+,38+,39-,40+,41+,42+,44+,45-/m1/s1	665.08310	MATQTXQZPPLBEJ-KTBYLDBTSA-N		chebi:35915		pmid	24620755;	;formula	C45H76O3
chebi:90421				2-amino-4-(methylsulfanyl)-N-(2-naphthyl)butanamide		InChI=1S/C15H18N2OS/c1-19-9-8-14(16)15(18)17-13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10,14H,8-9,16H2,1H3,(H,17,18)	CHWHUPKCZKLQIM-UHFFFAOYSA-N	C15H18N2OS	C(=O)(C(N)CCSC)NC=1C=CC2=C(C1)C=CC=C2	2-amino-4-(methylsulfanyl)-N-(naphthalen-2-yl)butanamide	274.383		chebi:22475	chebi:88330		formula	C15H18N2OS
chebi:55368				mechlorethamine hydrochloride		Di(2-chloroethyl)methylamine hydrochloride	N-Methyl-2,2'-dichlorodiethylamine hydrochloride	QZIQJVCYUQZDIR-UHFFFAOYSA-N	Mustine hydrochloride	Nitrogen mustard hydrochloride	Stickstofflost	Chlormethine hydrochloride	N,N-Bis(2-chloraethyl)methylamin-hydrochlorid	2-chloro-N-(2-chloroethyl)-N-methylethanamine hydrochloride	Mechlorethamine chloridrate	Methyl-bis(beta-chloroethyl)amine hydrochloride	N-Methyl-di-2-chloroethylamine hydrochloride	Dichloromethyldiethylamine hydrochloride	1,5-Dichloro-3-methyl-3-azapentane hydrochloride	C5H12Cl3N	2,2'-Dichloro-N-methyldiethylamine hydrochloride	Methyldi(2-chloroethyl)amine hydrochloride	N-Mustard	Chloramin	N-Methylbis(2-chloroethyl)amine hydrochloride	HN2 hydrochloride	Bis(2-chloroethyl)methylamine hydrochloride	beta,beta'-Dichlorodiethyl-N-methylamine hydrochloride	192.51400	Stickstofflost-ebewe	N-Methyl-bis-beta-chlorethylamine hydrochloride	Mustin hydrochloride	Methyldi(beta-chloroethyl)amine hydrochloride	Mechlorethamine HCl	Chlormethinum	Cl.CN(CCCl)CCCl	Methylbis(2-chloroethyl)amine hydrochloride	InChI=1S/C5H11Cl2N.ClH/c1-8(4-2-6)5-3-7;/h2-5H2,1H3;1H	Chlorethamine	Nitrogranulogen hydrochloride	N,N-Bis(2-chloroethyl)methylamine hydrochloride				cas	55-86-7;	;kegg	D04872;	;formula	C5H12Cl3N;	;beilstein	3670938;	;drugbank	DB00888;	;reaxys	3670938;	;pmid	911169
chebi:38137		chebi:34092	chebi:19054		(1-naphthyl)methanol		naphthalene-1-methanol	1-naphthylmethanol	(naphthalen-1-yl)methanol	InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2	OCc1cccc2ccccc12	1-menaphthyl alcohol	1-Hydroxymethylnaphthalene	1-naphthylmethyl alcohol	1-Naphthalenemethanol	C11H10O	158.19650	PBLNHHSDYFYZNC-UHFFFAOYSA-N		chebi:38138		beilstein	2042532;	;kegg	C14089;	;formula	C11H10O;	;um-bbd_compid	c0720;	;cas	4780-79-4;	;reaxys	2042532;	;pmid	5476720
chebi:44770		chebi:44749	chebi:44767	chebi:44971		N-(5'-phosphopyridoxyl)-L-alanine		C11H17N2O7P	320.23560	InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m0/s1	C[C@H](NCc1c(COP(O)(O)=O)cnc(C)c1O)C(O)=O	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-alanine	WACJCHFWJNNBPR-ZETCQYMHSA-N		chebi:7794	chebi:83822		beilstein	6072353;	;pdbechem	PDA	PP3	PDL;	;pmid	16790434	15805602;	;formula	320.23560	C11H17N2O7P
chebi:73069				(5Z)-13-carboxytridec-5-enoylcarnitine		HXMYXBDOFWDFBU-CLFYSBASSA-N	399.52160	3-{[(5Z)-13-carboxytridec-5-enoyl]oxy}-4-(trimethylammonio)butanoate	C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCC\\C=C/CCCCCCCC(O)=O	3-{[(5Z)-13-carboxytridec-5-enoyl]oxy}-4-(trimethylazaniumyl)butanoate	C21H37NO6	InChI=1S/C21H37NO6/c1-22(2,3)17-18(16-20(25)26)28-21(27)15-13-11-9-7-5-4-6-8-10-12-14-19(23)24/h7,9,18H,4-6,8,10-17H2,1-3H3,(H-,23,24,25,26)/b9-7-		chebi:33308	chebi:17387		pmid	23315938;	;formula	C21H37NO6
chebi:107649				8-methoxy-2-(2-methoxyphenyl)-1-benzopyran-4-one		ZLUNDKGGMHFJPK-UHFFFAOYSA-N	InChI=1S/C17H14O4/c1-19-14-8-4-3-6-12(14)16-10-13(18)11-7-5-9-15(20-2)17(11)21-16/h3-10H,1-2H3	282.291	COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C(=CC=C3)OC	C17H14O4		chebi:25698		lincs	LSM-19022;	;formula	C17H14O4
chebi:73637				Phe-Tyr		InChI=1S/C18H20N2O4/c19-15(10-12-4-2-1-3-5-12)17(22)20-16(18(23)24)11-13-6-8-14(21)9-7-13/h1-9,15-16,21H,10-11,19H2,(H,20,22)(H,23,24)/t15-,16-/m0/s1	F-Y	phenylalanyltyrosine	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	C18H20N2O4	L-Phe-L-Tyr	328.36240	FY	FSXRLASFHBWESK-HOTGVXAUSA-N	L-phenylalanyl-L-tyrosine		chebi:46761		lincs	LSM-2496;	;hmdb	HMDB29007;	;reaxys	2897893;	;formula	C18H20N2O4
chebi:105693				2-(1H-benzimidazol-2-ylthio)-1-thiophen-2-ylethanone		HWDJEXQWGYZWTD-UHFFFAOYSA-N	InChI=1S/C13H10N2OS2/c16-11(12-6-3-7-17-12)8-18-13-14-9-4-1-2-5-10(9)15-13/h1-7H,8H2,(H,14,15)	274.364	C13H10N2OS2	C1=CC=C2C(=C1)NC(=N2)SCC(=O)C3=CC=CS3				lincs	LSM-17055;	;formula	C13H10N2OS2
chebi:121022				7-(2-methoxyphenyl)-5-phenyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine		COC1=CC=CC=C1C2C=C(N=C3N2NN=N3)C4=CC=CC=C4	305.335	InChI=1S/C17H15N5O/c1-23-16-10-6-5-9-13(16)15-11-14(12-7-3-2-4-8-12)18-17-19-20-21-22(15)17/h2-11,15H,1H3,(H,18,19,21)	QEPAMOFAUJRUIX-UHFFFAOYSA-N	C17H15N5O		chebi:51683		lincs	LSM-32465;	;formula	C17H15N5O
chebi:18054		chebi:23841	chebi:4644	chebi:14182		diphthine		Diphthine	EF-2 diphthine	(1S)-3-{4-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl}-1-carboxy-N,N,N-trimethylpropan-1-aminium	CBQVLMCHMFGPMX-UWVGGRQHSA-O	2-[(3S)-3-carboxy-3-(trimethylammonio)propyl]-L-histidine	InChI=1S/C13H22N4O4/c1-17(2,3)10(13(20)21)4-5-11-15-7-8(16-11)6-9(14)12(18)19/h7,9-10H,4-6,14H2,1-3H3,(H2-,15,16,18,19,20,21)/p+1/t9-,10-/m0/s1	Elongation factor 2 diphthine	C13H23N4O4	299.34560	C[N+](C)(C)[C@@H](CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(O)=O		chebi:35267		cas	75645-23-7;	;kegg	C01573;	;formula	C13H23N4O4
chebi:129182				1-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		InChI=1S/C31H35F3N4O4/c1-20-16-38(21(2)19-39)29(40)26-15-25(36-30(41)35-24-7-5-4-6-8-24)13-14-27(26)42-28(20)18-37(3)17-22-9-11-23(12-10-22)31(32,33)34/h4-15,20-21,28,39H,16-19H2,1-3H3,(H2,35,36,41)/t20-,21-,28+/m1/s1	584.630	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	C31H35F3N4O4	RUOZLMFIBHXSJW-CJYOKPGZSA-N				lincs	LSM-40733;	;formula	C31H35F3N4O4
chebi:34222				2,3,4-trichlorobiphenyl		Clc1ccc(-c2ccccc2)c(Cl)c1Cl	C12H7Cl3	IUYHQGMDSZOPDZ-UHFFFAOYSA-N	2,3,4-Trichlorobiphenyl	1,1'-Biphenyl, 2,3,4-trichloro-	InChI=1S/C12H7Cl3/c13-10-7-6-9(11(14)12(10)15)8-4-2-1-3-5-8/h1-7H	2,3,4-trichloro-1,1'-biphenyl	257.54208	PCB 21		chebi:36719	chebi:27096		cas	55702-46-0;	;kegg	C14357;	;formula	C12H7Cl3
chebi:100803				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		WXIRIDSMDJYJEU-UKTDVOJESA-N	C29H35N3O7	InChI=1S/C29H35N3O7/c33-16-26-28-22(14-20(38-26)15-27(34)30-8-11-32-9-2-1-3-10-32)21-13-19(5-7-23(21)39-28)31-29(35)18-4-6-24-25(12-18)37-17-36-24/h4-7,12-13,20,22,26,28,33H,1-3,8-11,14-17H2,(H,30,34)(H,31,35)/t20-,22+,26-,28-/m1/s1	537.605	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6				lincs	LSM-12177;	;formula	C29H35N3O7
chebi:127865				(1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-[(1-methyl-4-imidazolyl)sulfonyl]-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C27H29FN6O5S/c1-31-11-23(29-16-31)40(37,38)33-13-27(14-33)15-34(26(36)30-18-6-4-17(28)5-7-18)22(12-35)25-24(27)20-9-8-19(39-3)10-21(20)32(25)2/h4-11,16,22,35H,12-15H2,1-3H3,(H,30,36)/t22-/m0/s1	GSFSHJGWCPBMNU-QFIPXVFZSA-N	C27H29FN6O5S	CN1C=C(N=C1)S(=O)(=O)N2CC3(C2)CN([C@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO)C(=O)NC6=CC=C(C=C6)F	568.622				lincs	LSM-39421;	;formula	C27H29FN6O5S
chebi:52291				texas red DHPE		N,N-diethylethanaminium 5-({[7-(hexadecanoyloxy)-4,4-dioxido-10-oxo-3,5,9-trioxa-4-phosphapentacos-1-yl]amino}sulfonyl)-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate	C74H117N4O14PS2	CC[NH+](CC)CC.CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNS(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)OC(=O)CCCCCCCCCCCCCCC	Texas Red 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine, triethylammonium salt	InChI=1S/C68H102N3O14PS2.C6H15N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-62(72)81-50-54(84-63(73)38-28-26-24-22-20-18-16-14-12-10-8-6-4-2)51-83-86(74,75)82-46-41-69-87(76,77)55-39-40-56(61(49-55)88(78,79)80)64-59-47-52-33-29-42-70-44-31-35-57(65(52)70)67(59)85-68-58-36-32-45-71-43-30-34-53(66(58)71)48-60(64)68;1-4-7(5-2)6-3/h39-40,47-49,54,69H,3-38,41-46,50-51H2,1-2H3,(H-,74,75,78,79,80);4-6H2,1-3H3	DLENCXDZIZEKQI-UHFFFAOYSA-N	1381.84300				formula	C74H117N4O14PS2
chebi:33540				thiosulfuric acid		sulfurothioic acid	thiosulfuric acid	H2O3S2				formula	H2O3S2
chebi:151				D-threo-isocitric acid		(+)-threo-isocitric acid	D-threo-Isocitric acid	C6H8O7	ODBLHEXUDAPZAU-ZAFYKAAXSA-N	(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid	InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1	192.12352	O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O	ISOCITRIC ACID	3-carboxy-2,3-dideoxy-L-threo-pentaric acid		chebi:30887		pmid	17439666;	;beilstein	1727947;	;pdbechem	ICT;	;kegg	C00451;	;hmdb	HMDB01874;	;gmelin	1220309;	;formula	C6H8O7;	;cas	6061-97-8;	;metacyc	THREO-DS-ISO-CITRATE;	;knapsack	C00001188;	;reaxys	1727947
chebi:122787				N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide		LCEYSZSEEBOWFL-YYULODDRSA-N	497.584	InChI=1S/C27H35N3O6/c1-17-14-30(19(3)31)18(2)16-36-24-11-10-21(13-23(24)27(33)29(4)15-25(17)35-6)28-26(32)20-8-7-9-22(12-20)34-5/h7-13,17-18,25H,14-16H2,1-6H3,(H,28,32)/t17-,18+,25+/m0/s1	C27H35N3O6	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C		chebi:24995		lincs	LSM-34230;	;formula	C27H35N3O6
chebi:9427				2-methylanthraquinone		NJWGQARXZDRHCD-UHFFFAOYSA-N	222.23870	2-methyl-9,10-anthraquinone	Tectoquinone	C15H10O2	2-Methylanthraquinone	2-methylanthra-9,10-quinone	Cc1ccc2C(=O)c3ccccc3C(=O)c2c1	2-methyl-9,10-anthracenedione	beta-methylanthraquinone	InChI=1S/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3		chebi:22580		beilstein	2050523;	;kegg	C10405;	;gmelin	1607902;	;formula	C15H10O2;	;cas	84-54-8;	;pmid	17804221;	;knapsack	C00002864;	;reaxys	2050523
chebi:82442				Dibenzo[a,e]pyrene		Naphtho[1,2,3,4-def]chrysene	c1ccc2c(c1)cc1c3ccccc3c3cccc4ccc2c1c34	C24H14	KGHMWBNEMFNJFZ-UHFFFAOYSA-N	302.36800	InChI=1S/C24H14/c1-2-8-17-16(6-1)14-22-19-10-4-3-9-18(19)20-11-5-7-15-12-13-21(17)24(22)23(15)20/h1-14H				cas	192-65-4;	;kegg	C19393;	;formula	C24H14
chebi:63891				3-oxopristanic acid		InChI=1S/C19H36O3/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-18(20)17(5)19(21)22/h14-17H,6-13H2,1-5H3,(H,21,22)	312.48730	C19H36O3	MVYSUTIAAQDMGB-UHFFFAOYSA-N	CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(O)=O	2,6,10,14-tetramethyl-3-oxopentadecanoic acid		chebi:15904	chebi:62499	chebi:59644	chebi:47881		formula	C19H36O3
chebi:127521				4-chloro-N-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		InChI=1S/C35H44Cl3N3O6S/c1-23-19-41(24(2)22-42)35(43)30-18-28(39-48(44,45)29-12-9-27(36)10-13-29)11-15-33(30)47-25(3)7-5-6-16-46-34(23)21-40(4)20-26-8-14-31(37)32(38)17-26/h8-15,17-18,23-25,34,39,42H,5-7,16,19-22H2,1-4H3/t23-,24+,25-,34+/m0/s1	C35H44Cl3N3O6S	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl	ORTMWWQHMCADOR-MEEIBLSFSA-N	741.167		chebi:24995		lincs	LSM-39079;	;formula	C35H44Cl3N3O6S
chebi:82047				Triflusulfuron-methyl		C17H19F3N6O6S	InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)	COC(=O)c1cccc(C)c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C	492.43000	IMEVJVISCHQJRM-UHFFFAOYSA-N		chebi:36054		cas	126535-15-7;	;kegg	C18901;	;formula	C17H19F3N6O6S
chebi:126824				3-[(3aR,4S,9bR)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		C26H22FN3O2	C1CN([C@@H]2[C@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=CC(=C4)C#N)CO)C(=O)C5=CC=CC=C5F	427.471	GUNIHDHNDNIIMI-NIJXNBFTSA-N	InChI=1S/C26H22FN3O2/c27-22-7-2-1-6-19(22)26(32)30-11-10-20-24(15-31)29-23-9-8-18(13-21(23)25(20)30)17-5-3-4-16(12-17)14-28/h1-9,12-13,20,24-25,29,31H,10-11,15H2/t20-,24-,25-/m1/s1				lincs	LSM-38387;	;formula	C26H22FN3O2
chebi:111373				2-(2,5-dimethylphenyl)-3H-benzimidazol-5-amine		CC1=CC(=C(C=C1)C)C2=NC3=C(N2)C=C(C=C3)N	InChI=1S/C15H15N3/c1-9-3-4-10(2)12(7-9)15-17-13-6-5-11(16)8-14(13)18-15/h3-8H,16H2,1-2H3,(H,17,18)	DESSBQFWZVRBJT-UHFFFAOYSA-N	C15H15N3	237.300				lincs	LSM-22829;	;formula	C15H15N3
chebi:126762				1-[(8R,9R,10S)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone		C1CCN2[C@@H](CN(C1)C(=O)CN3CCOCC3)[C@H]([C@H]2CO)C4=CC=C(C=C4)Br	452.386	KXKKPFBBPZKNMX-QKNQBKEWSA-N	C21H30BrN3O3	InChI=1S/C21H30BrN3O3/c22-17-5-3-16(4-6-17)21-18-13-24(7-1-2-8-25(18)19(21)15-26)20(27)14-23-9-11-28-12-10-23/h3-6,18-19,21,26H,1-2,7-15H2/t18-,19+,21+/m0/s1				lincs	LSM-38325;	;formula	C21H30BrN3O3
chebi:106030				2-(4-methyl-1-oxo-2-phthalazinyl)-N-(4-methylphenyl)acetamide		C18H17N3O2	CC1=CC=C(C=C1)NC(=O)CN2C(=O)C3=CC=CC=C3C(=N2)C	307.347	InChI=1S/C18H17N3O2/c1-12-7-9-14(10-8-12)19-17(22)11-21-18(23)16-6-4-3-5-15(16)13(2)20-21/h3-10H,11H2,1-2H3,(H,19,22)	MZUOHTIFZLTPBQ-UHFFFAOYSA-N				lincs	LSM-17391;	;formula	C18H17N3O2
chebi:84550				menaquinol-12		2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-yl]-3-methylnaphthalene-1,4-diol	MKH2-12	C71H106O2	991.60010	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1c(C)c(O)c2ccccc2c1O	InChI=1S/C71H106O2/c1-54(2)28-17-29-55(3)30-18-31-56(4)32-19-33-57(5)34-20-35-58(6)36-21-37-59(7)38-22-39-60(8)40-23-41-61(9)42-24-43-62(10)44-25-45-63(11)46-26-47-64(12)48-27-49-65(13)52-53-67-66(14)70(72)68-50-15-16-51-69(68)71(67)73/h15-16,28,30,32,34,36,38,40,42,44,46,48,50-52,72-73H,17-27,29,31,33,35,37,39,41,43,45,47,49,53H2,1-14H3/b55-30+,56-32+,57-34+,58-36+,59-38+,60-40+,61-42+,62-44+,63-46+,64-48+,65-52+	FWFJGQGPMZXTLM-WPPIEQSHSA-N	menaquinol-12		chebi:18151		metacyc	CPD-12129;	;formula	C71H106O2
chebi:101576				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester		C15H24F3NO5	COC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2CCC(F)(F)F)O	355.351	NGKDTDLAKVOKMV-LOWDOPEQSA-N	InChI=1S/C15H24F3NO5/c1-22-14(21)6-11-2-3-12-13(24-11)9-23-8-10(20)7-19(12)5-4-15(16,17)18/h10-13,20H,2-9H2,1H3/t10-,11+,12+,13-/m0/s1				lincs	LSM-12939;	;formula	C15H24F3NO5
chebi:28538		chebi:21486		N(omega)-hydroxy-L-arginine		N(G)-hydroxy-L-arginine	190.20052	C6H14N4O3	N(omega)-hydroxy-L-arginine		chebi:24658	chebi:83822		cas	53054-07-2;	;formula	C6H14N4O3
chebi:38401				(R)-laballenic acid		InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14H,2-11,15-17H2,1H3,(H,19,20)/t13-/m0/s1	(5R)-octadeca-5,6-dienoic acid	YXJXBVWHSBEPDQ-ZDUSSCGKSA-N	(-)-laballenic acid	C18H32O2	[H]C(CCCC(O)=O)=C=CCCCCCCCCCCC	280.44548		chebi:24993		beilstein	4135449;	;formula	C18H32O2
chebi:78439				hexacosanal		n-hexacosanal	C26H52O	InChI=1S/C26H52O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h26H,2-25H2,1H3	CCCCCCCCCCCCCCCCCCCCCCCCCC=O	hexacosanal	1-hexacosanal	ceraldehyde	380.69050	n-hexacosan-1-al	QAXXQMIHMLTJQI-UHFFFAOYSA-N		chebi:84587	chebi:17176		hmdb	HMDB29695;	;formula	C26H52O;	;lipid_maps_instance	LMFA06000107;	;cas	26627-85-0;	;reaxys	1913615;	;metacyc	CPD-7883;	;pmid	20731784	19352695	17937760	12781982	12568392
chebi:30388				trichloronickelate(1-)		[NiCl3](-)	trichloridonickelate(1-)	Cl3Ni	trichloronickelate(1-)	trichloridonickelate(II)	InChI=1S/3ClH.Ni/h3*1H;/q;;;+2/p-3	165.05150	Cl[Ni-](Cl)Cl	RIIFPDUMQWZISY-UHFFFAOYSA-K				gmelin	164168;	;molbase	635;	;formula	Cl3Ni
chebi:118628				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3-oxanyl]propanamide		InChI=1S/C18H33N3O4/c1-2-17(23)20-15-7-6-14(25-16(15)13-22)12-18(24)19-8-11-21-9-4-3-5-10-21/h14-16,22H,2-13H2,1H3,(H,19,24)(H,20,23)/t14-,15-,16-/m1/s1	355.473	CCC(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CC(=O)NCCN2CCCCC2	FOYMHNRGVNUWHD-BZUAXINKSA-N	C18H33N3O4				lincs	LSM-30077;	;formula	C18H33N3O4
chebi:50186				pamoic acid		4,4'-Methylen-bis-(3-hydroxy-2-naphthoesaeure)	WLJNZVDCPSBLRP-UHFFFAOYSA-N	Pamosaeure	C23H16O6	Embonic acid	InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)	388.36954	4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylic acid)	OC(=O)c1cc2ccccc2c(Cc2c(O)c(cc3ccccc23)C(O)=O)c1O	4,4'-Methylenebis(3-hydroxy-2-naphthoic acid)		chebi:35692		cas	130-85-8;	;beilstein	901319;	;formula	C23H16O6
chebi:27781		chebi:25454	chebi:7058		myristoleic acid		YWWVWXASSLXJHU-WAYWQWQTSA-N	Myristoleic acid	CCCC\\C=C/CCCCCCCC(O)=O	C14H26O2	InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-	(9Z)-tetradec-9-enoic acid	9Z-tetradecenoic acid	226.35500	cis-tetradec-9-enoic acid	9-Tetradecenoic acid	cis-Delta(9)-tetradecenoic acid	(9Z)-Tetradecenoic acid	(Z)-Tetradec-9-enoic acid	cis-9-tetradecenoic acid		chebi:15904	chebi:36004		wikipedia	Myristoleic_acid;	;cas	544-64-9;	;kegg	C08322;	;hmdb	HMDB02000;	;formula	C14H26O2;	;lipid_maps_instance	LMFA01030051;	;beilstein	1724311;	;pmid	19761868	11304730	11380153;	;knapsack	C00001229;	;reaxys	1724311
chebi:110735				N-[(4R,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide		SPZGDJFWGCVUSP-HOZJOUCCSA-N	485.549	C26H32FN3O5	InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-11-10-21(28-25(32)19-6-8-20(27)9-7-19)12-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17-,24-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C		chebi:24995		lincs	LSM-22179;	;formula	C26H32FN3O5
chebi:3249				Buxamine E		C26H44N2	InChI=1S/C26H44N2/c1-17(27)20-13-15-26(5)22-10-9-21-18(16-19(22)12-14-25(20,26)4)8-11-23(28(6)7)24(21,2)3/h12,16-17,20-23H,8-11,13-15,27H2,1-7H3/t17-,20+,21+,22+,23-,25+,26-/m0/s1	Buxamine E	C[C@H](N)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(CC[C@H](N(C)C)C4(C)C)=CC3=CC[C@]12C	384.642	UVGUDMTZIJXYDY-XSWJKVCQSA-N				cas	14317-17-0;	;kegg	C10795;	;knapsack	C00002241;	;formula	C26H44N2
chebi:90358				beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer		[C@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(C)=O)O)O[C@@H]3O[C@@H]([C@H](O)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@@H](NC(C)=O)[C@H](O[C@@H]5[C@H]([C@H](O[C@H]6[C@@H]([C@H]([C@H](OC[C@@H]([C@@H](*)O)NC(*)=O)O[C@@H]6CO)O)O)O[C@@H]([C@@H]5O)CO)O)O[C@@H]4CO)O[C@@H]7O[C@H]([C@H]([C@H]([C@@H]7O)O)O)C	C50H83N3O37R2	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glp-Cer	1318.194	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide		chebi:24121	chebi:36640		pmid	17604274;	;formula	C50H83N3O37R2
chebi:116771				N-[(3-benzamidoanilino)-sulfanylidenemethyl]-2-thiophenecarboxamide		C1=CC=C(C=C1)C(=O)NC2=CC(=CC=C2)NC(=S)NC(=O)C3=CC=CS3	C19H15N3O2S2	381.474	InChI=1S/C19H15N3O2S2/c23-17(13-6-2-1-3-7-13)20-14-8-4-9-15(12-14)21-19(25)22-18(24)16-10-5-11-26-16/h1-12H,(H,20,23)(H2,21,22,24,25)	FOHIIVAKMDSIAO-UHFFFAOYSA-N		chebi:22702		lincs	LSM-28223;	;formula	C19H15N3O2S2
chebi:79877				Apocholic acid		XWJTYEGVQBFZHI-IMPNNSMHSA-N	(4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid	3alpha,12alpha-Dihydroxy-5beta-chol-8(14)-en-24-oic acid	(4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid	C[C@H](CCC(O)=O)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	C24H38O4	InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,20+,21+,23+,24-/m1/s1	390.55610				cas	641-81-6;	;kegg	C15375;	;formula	C24H38O4
chebi:99184				(2R,3R,3aS,9bS)-N-ethyl-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-1-[1-oxo-2-(3-pyridinyl)ethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C27H27FN4O4	KPWZAVBDHNROKR-KZKYLIHBSA-N	CCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)F)[C@H]2N1C(=O)CC5=CN=CC=C5)CO	InChI=1S/C27H27FN4O4/c1-2-30-26(35)25-21(15-33)20-14-31-22(10-9-19(27(31)36)17-5-7-18(28)8-6-17)24(20)32(25)23(34)12-16-4-3-11-29-13-16/h3-11,13,20-21,24-25,33H,2,12,14-15H2,1H3,(H,30,35)/t20-,21-,24+,25-/m1/s1	490.527				lincs	LSM-10563;	;formula	C27H27FN4O4
chebi:133789				Pyranonigrin K		C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(NC2=O)C)=O	InChI=1S/C17H21NO4/c1-3-4-5-6-7-8-9-10-12-14(19)15(20)13-16(22-12)11(2)18-17(13)21/h7-11,19H,3-6H2,1-2H3,(H,18,21)/b8-7+,10-9+	C17H21NO4	LJYGSXTWVMUTEO-XBLVEGMJSA-N	303.354				formula	C17H21NO4
chebi:95271				(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,4,5-trihydroxy-1-cyclohexanecarboxylic acid		C16H18O9	CWVRJTMFETXNAD-NCZKRNLISA-N	InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1	C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O	354.309		chebi:26493		lincs	LSM-6603;	;formula	C16H18O9
chebi:129846				N-[(2R,4aS,12aR)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]benzamide		CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4)CC(=O)NC5CCCC5	491.580	C28H33N3O5	JIMHLEHBIHRDBP-VTZPFEBOSA-N	InChI=1S/C28H33N3O5/c1-31-23-13-12-21(16-26(32)29-19-9-5-6-10-19)36-25(23)17-35-24-14-11-20(15-22(24)28(31)34)30-27(33)18-7-3-2-4-8-18/h2-4,7-8,11,14-15,19,21,23,25H,5-6,9-10,12-13,16-17H2,1H3,(H,29,32)(H,30,33)/t21-,23+,25+/m1/s1		chebi:22702		lincs	LSM-41397;	;formula	C28H33N3O5
chebi:93816				1-(3,7-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-2-(5-methoxy-2,2-dimethyl-1-benzopyran-6-yl)ethanone		CC1(C=CC2=C(O1)C=CC(=C2OC)CC(=O)C3=CC4=C(C=C3O)OC(C(C4)O)(C)C)C	InChI=1S/C25H28O6/c1-24(2)9-8-16-20(30-24)7-6-14(23(16)29-5)11-18(26)17-10-15-12-22(28)25(3,4)31-21(15)13-19(17)27/h6-10,13,22,27-28H,11-12H2,1-5H3	RMVZECFNOTWEKD-UHFFFAOYSA-N	424.487	C25H28O6				lincs	LSM-4348;	;formula	C25H28O6
chebi:128202				LSM-39757		KBGVHZBKJITMSF-UNVSHWJJSA-N	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21+,22+,23+/m1/s1	C25H35N3O6	C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C)OC	473.563		chebi:24995		lincs	LSM-39757;	;formula	C25H35N3O6
chebi:85005				anticapsin		3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]hept-2-yl]-L-alanine	InChI=1S/C9H13NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-5,7-8H,1-3,10H2,(H,12,13)/t4-,5-,7+,8-/m0/s1	NSC 177854	KHVZXXWDPSCGEK-MGVQOFIGSA-N	C9H13NO4	N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C(O)=O	199.20380		chebi:32955	chebi:83822	chebi:36132		cas	28978-07-6;	;reaxys	6370535;	;knapsack	C00018799;	;formula	C9H13NO4;	;pmid	3450099	6430854	5481496	3527630	3884731	16349914	6426523	6389459
chebi:106393				N-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide		InChI=1S/C19H27BrN2O5S/c1-12-9-22(13(2)11-23)28(25,26)18-7-6-15(20)8-16(18)27-17(12)10-21(3)19(24)14-4-5-14/h6-8,12-14,17,23H,4-5,9-11H2,1-3H3/t12-,13-,17-/m1/s1	475.398	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)C3CC3)[C@H](C)CO	QHGLBWHFCGZTIC-PBFPGSCMSA-N	C19H27BrN2O5S		chebi:35618		lincs	LSM-17752;	;formula	C19H27BrN2O5S
chebi:89724				Pentyl 3-methylbutanoate		Amyl isovalerate	Isovaleric acid, pentyl ester (8CI)	C10H20O2	Butanoic acid, 3-methyl-, pentyl ester	N-Amyl isovalerate	pentyl 3-methylbutanoate	QURFFFCYNQXLCU-UHFFFAOYSA-N	Pentyl isovalerate	Pentyl 3-methylbutyrate	Isovaleric acid, pentyl ester	1-Pentyl isovalerate	CCCCCOC(CC(C)C)=O	172.265	InChI=1S/C10H20O2/c1-4-5-6-7-12-10(11)8-9(2)3/h9H,4-8H2,1-3H3		chebi:35748		cas	25415-62-7;	;hmdb	HMDB32045;	;pmid	23454028;	;formula	C10H20O2
chebi:47504				6-[(S)-AMINO(4-CHLOROPHENYL)(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-4-(3-CHLOROPHENYL)-1-METHYLQUINOLIN-2(1H)-ONE		C27H22Cl2N4O	6-[(S)-AMINO(4-CHLOROPHENYL)(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-4-(3-CHLOROPHENYL)-1-METHYLQUINOLIN-2(1H)-ONE	489.39534	6-[(R)-amino(4-chlorophenyl)(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2(1H)-one	CN1C=NC=C1[C@@](C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC(=CC=C5)Cl)C)N	PLHJCIYEEKOWNM-HHHXNRCGSA-N	InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1				pdbechem	JAN;	;lincs	LSM-6258;	;formula	C27H22Cl2N4O
chebi:35176				zinc sulfate		zinc(II) sulfate	zinc sulfate	zinc sulfate (1:1)	InChI=1S/H2O4S.Zn/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/p-2	NWONKYPBYAMBJT-UHFFFAOYSA-L	161.45360	zinc sulfate anhydrous	ZnSO4	[Zn++].[O-]S([O-])(=O)=O	zinc sulphate	O4SZn	zinc(2+) sulfate				wikipedia	Zinc_Sulfate;	;cas	7733-02-0;	;gmelin	18165;	;pmid	10469300	16792750	23689708	23356505	23282999	8566016	23720981	23271682	23264166;	;formula	O4SZn
chebi:126314				[(3aR,4R,9bR)-8-(4-methoxyphenyl)-1-(5-pyrimidinylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		COC1=CC=C(C=C1)C2=CC3=C(C=C2)N[C@H]([C@@H]4[C@H]3N(CC4)CC5=CN=CN=C5)CO	C24H26N4O2	InChI=1S/C24H26N4O2/c1-30-19-5-2-17(3-6-19)18-4-7-22-21(10-18)24-20(23(14-29)27-22)8-9-28(24)13-16-11-25-15-26-12-16/h2-7,10-12,15,20,23-24,27,29H,8-9,13-14H2,1H3/t20-,23+,24-/m1/s1	QUUNHEGGVLSPMA-FGCOXFRFSA-N	402.490				lincs	LSM-37880;	;formula	C24H26N4O2
chebi:17136		chebi:19907	chebi:1402	chebi:11708		2,8-dihydroxy-1,4-naphthoquinone		C10H6O4	C1=CC=C(C2=C1C(C=C(C2=O)O)=O)O	2,8-dihydroxynaphthalene-1,4-dione	190.153	3,5-Dihydroxy-1,4-naphthoquinone	InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H	VYGYXAIGQZWAQC-UHFFFAOYSA-N		chebi:132157		kegg	C04110;	;formula	C10H6O4
chebi:78405				ethyl (2S)-hydroxy(phenyl)acetate		ethyl (S)-(+)-mandelate	(S)-ethylmandelate	SAXHIDRUJXPDOD-VIFPVBQESA-N	180.20050	InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3/t9-/m0/s1	C10H12O3	ethyl (S)-(+)-2-hydroxy-2-phenylacetate	CCOC(=O)[C@@H](O)c1ccccc1	ethyl (2S)-hydroxy(phenyl)acetate		chebi:38750		reaxys	5736814;	;formula	C10H12O3
chebi:98935				3-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		559.697	InChI=1S/C33H41N3O5/c1-23-20-36(17-16-25-10-7-6-8-11-25)24(2)22-41-30-15-14-27(19-29(30)33(38)35(3)21-31(23)40-5)34-32(37)26-12-9-13-28(18-26)39-4/h6-15,18-19,23-24,31H,16-17,20-22H2,1-5H3,(H,34,37)/t23-,24-,31-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4	C33H41N3O5	OXAYHDRNXZXDOZ-OVMXQCPESA-N		chebi:24995		lincs	LSM-10314;	;formula	C33H41N3O5
chebi:117938				3-chloro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]benzenesulfonamide		C21H24ClN5O4S	InChI=1S/C21H24ClN5O4S/c22-15-4-3-5-17(12-15)32(29,30)25-19-8-7-16(31-21(19)14-28)9-11-27-13-20(24-26-27)18-6-1-2-10-23-18/h1-6,10,12-13,16,19,21,25,28H,7-9,11,14H2/t16-,19+,21-/m0/s1	KSHGYKMGUCEKKM-SCWSEQNSSA-N	477.966	C1C[C@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=N3)CO)NS(=O)(=O)C4=CC(=CC=C4)Cl				lincs	LSM-29387;	;formula	C21H24ClN5O4S
chebi:113396				(8S,9R)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C23H35N5O4	445.556	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)O)N=N2)[C@H](C)CO	InChI=1S/C23H35N5O4/c1-17-11-28(18(2)15-29)23(31)5-4-10-27-13-20(24-25-27)16-32-22(17)14-26(3)12-19-6-8-21(30)9-7-19/h6-9,13,17-18,22,29-30H,4-5,10-12,14-16H2,1-3H3/t17-,18+,22-/m0/s1	YNSZNIPNNMZZOV-SVMVAKDDSA-N		chebi:24995		lincs	LSM-24806;	;formula	C23H35N5O4
chebi:39935				2'-deoxy-3'-guanylic acid		347.22142	2'-deoxy-3'-guanylic acid	2-AMINO-9-(2-DEOXY-3-O-PHOSPHONOPENTOFURANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE	C10H14N5O7P	QQMSZHORHNORLP-KVQBGUIXSA-N	InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(5(2-16)21-6)22-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1	[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c2nc(N([H])[H])n([H])c3=O)C([H])([H])[C@]1([H])OP(=O)(O[H])O[H]		chebi:36992		pdbechem	3PD;	;formula	C10H14N5O7P
chebi:129878				[(2S,3R)-2-(hydroxymethyl)-1-(4-oxanylmethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-pyridin-4-ylmethanone		407.506	C24H29N3O3	InChI=1S/C24H29N3O3/c28-15-21-22(19-4-2-1-3-5-19)24(27(21)14-18-8-12-30-13-9-18)16-26(17-24)23(29)20-6-10-25-11-7-20/h1-7,10-11,18,21-22,28H,8-9,12-17H2/t21-,22-/m1/s1	C1COCCC1CN2[C@@H]([C@H](C23CN(C3)C(=O)C4=CC=NC=C4)C5=CC=CC=C5)CO	WQHAYWAKIXADAJ-FGZHOGPDSA-N				lincs	LSM-41429;	;formula	C24H29N3O3
chebi:120204				N-[(2R,3R,6S)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-fluorobenzamide		CN(C)CCCNC(=O)C[C@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2F	C20H28FN3O4	InChI=1S/C20H28FN3O4/c1-24(2)11-5-10-22-19(26)12-14-8-9-17(18(13-25)28-14)23-20(27)15-6-3-4-7-16(15)21/h3-4,6-9,14,17-18,25H,5,10-13H2,1-2H3,(H,22,26)(H,23,27)/t14-,17-,18+/m1/s1	XEUNAZXFOLKMJY-OLMNPRSZSA-N	393.453				lincs	LSM-31647;	;formula	C20H28FN3O4
chebi:34529				Allenolic acid		6-Hydroxy-2-naphthalenepropanoic acid	NHGXZNWPADXVOA-UHFFFAOYSA-N	216.233	InChI=1S/C13H12O3/c14-12-5-4-10-7-9(2-6-13(15)16)1-3-11(10)8-12/h1,3-5,7-8,14H,2,6H2,(H,15,16)	OC(=O)CCc1ccc2cc(O)ccc2c1	Allenolic acid	C13H12O3				cas	553-39-9;	;kegg	C14613;	;formula	C13H12O3
chebi:63773				4-[4-(3,5-dioxohexyl)phenylcarbamoyl]butyric acid		319.35230	5-{[4-(3,5-dioxohexyl)phenyl]amino}-5-oxopentanoic acid	CC(=O)CC(=O)CCc1ccc(NC(=O)CCCC(O)=O)cc1	C17H21NO5	KWUITAARNKUOMJ-UHFFFAOYSA-N	InChI=1S/C17H21NO5/c1-12(19)11-15(20)10-7-13-5-8-14(9-6-13)18-16(21)3-2-4-17(22)23/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,18,21)(H,22,23)		chebi:67265		reaxys	14611056;	;formula	C17H21NO5;	;pmid	19968282
chebi:80380				3-(2-Carboxyvinyl)naphthalene-2-carboxylic acid		C14H10O4	BWVRZRDHGKPOON-AATRIKPKSA-N	InChI=1S/C14H10O4/c15-13(16)6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(17)18/h1-8H,(H,15,16)(H,17,18)/b6-5+	OC(=O)\\C=C\\c1cc2ccccc2cc1C(O)=O	242.22680		chebi:25483		kegg	C16209;	;formula	C14H10O4
chebi:88797				DG(14:0/20:1(11Z)/0:0)		VQOIASKPUKUIDV-CEJFXXFTSA-N	Diacylglycerol	Diglyceride	DG(14:0/20:1w9)	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])O	1-Myristoyl-2-eicosenoyl-sn-glycerol	Diacylglycerol(14:0/20:1w9)	Diacylglycerol(34:1)	Diacylglycerol(14:0/20:1)	DG(14:0/20:1)	Diacylglycerol(14:0/20:1n9)	DG(34:1)	594.950	DAG(14:0/20:1n9)	DG(14:0/20:1n9)	InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h16-17,35,38H,3-15,18-34H2,1-2H3/b17-16-/t35-/m0/s1	DAG(14:0/20:1)	C37H70O5	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl (11Z)-icos-11-enoate	DAG(14:0/20:1w9)	DAG(34:1)		chebi:18035		hmdb	HMDB07021;	;pmid	20671299;	;formula	C37H70O5
chebi:108351				2-[[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)thio]methyl]-1,3-benzothiazole		InChI=1S/C17H14N4S2/c1-12-19-20-17(21(12)13-7-3-2-4-8-13)22-11-16-18-14-9-5-6-10-15(14)23-16/h2-10H,11H2,1H3	COSOCBHZJUMMSL-UHFFFAOYSA-N	C17H14N4S2	338.453	CC1=NN=C(N1C2=CC=CC=C2)SCC3=NC4=CC=CC=C4S3				lincs	LSM-19727;	;formula	C17H14N4S2
chebi:90479				1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine		P(OC[C@@H](CO/C=C\\CCCCCCCCCCCCCC)OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(=O)(OCCN)O	748.026	C43H74NO7P	PE(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	(15Z,19R)-25-amino-22-hydroxy-22-oxo-17,21,23-trioxa-22lambda(5)-phosphapentacos-15-en-19-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	InChI=1S/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,35,38,42H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-,38-35-/t42-/m1/s1	PE(P-16:0/22:6)	GPEtn(16:0p/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	WVGALBKSWOUIEZ-XNHMFJFDSA-N		chebi:17476		hmdb	HMDB05780;	;formula	C43H74NO7P;	;lipid_maps_instance	LMGP02030001
chebi:90132				deferrichrome		C27H45N9O12	desferrichrome	[C@@H]1(C(=O)N[C@H](C(=O)N[C@H](C(NCC(NCC(NCC(N1)=O)=O)=O)=O)CCCN(O)C(=O)C)CCCN(O)C(=O)C)CCCN(O)C(=O)C	InChI=1S/C27H45N9O12/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39/h19-21,46-48H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44)/t19-,20-,21-/m0/s1	N-Dffc	cyclo(glycyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithylglycylglycyl)	ZFDAUYPBCXMSBF-ACRUOGEOSA-N	ferrichrome with no bound iron	N-Desferriferrichrome	687.700		chebi:24613		cas	34787-28-5;	;reaxys	5220926;	;formula	C27H45N9O12;	;metacyc	CPD0-2205
chebi:23480				cyclohexanols				chebi:30879		
chebi:6691				Maprotiline hydrochloride		C20H23N.HCl	Ludiomil	Maprotiline hydrochloride				cas	10347-81-6;	;kegg	D00818;	;formula	C20H23N.HCl
chebi:5354				Ginkgoic acid		C22H34O3	InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7-	Ginkgoic acid	CCCCCC\\C=C/CCCCCCCc1cccc(O)c1C(O)=O	Ginkgolic acid	YXHVCZZLWZYHSA-FPLPWBNLSA-N	346.504		chebi:24676		cas	22910-60-7;	;kegg	C10794;	;knapsack	C00002651;	;formula	C22H34O3
chebi:122089				4-methyl-6-(4-thiophen-2-yl-1,3-dihydro-1,5-benzodiazepin-2-ylidene)-1-cyclohexa-2,4-dienone		C20H16N2OS	CC1=CC(=C2CC(=NC3=CC=CC=C3N2)C4=CC=CS4)C(=O)C=C1	332.421	FWFCQRBUYKAPQH-UHFFFAOYSA-N	InChI=1S/C20H16N2OS/c1-13-8-9-19(23)14(11-13)17-12-18(20-7-4-10-24-20)22-16-6-3-2-5-15(16)21-17/h2-11,21H,12H2,1H3				lincs	LSM-33532;	;formula	C20H16N2OS
chebi:85783				1,2-dihexadecanoyl-sn-glycero-3-phosphoglycerol		CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC	722.96990	1,2-dipalmitoyl-sn-glycero-3-phosphoglycerol	BIABMEZBCHDPBV-BEBVUIBBSA-N	(2R)-3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-(hexadecanoyloxy)propyl hexadecanoate	InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)/t35?,36-/m1/s1	C38H75O10P		chebi:60724		formula	C38H75O10P
chebi:93846				(2S)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid		CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H](C)C(=O)N2[C@@H](CC3C2CCCC3)C(=O)O	VXFJYXUZANRPDJ-UPUXWEDPSA-N	C24H34N2O5	InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18?,19+,20?,21+/m1/s1	430.538		chebi:16670		lincs	LSM-4402;	;formula	C24H34N2O5
chebi:48236				trichlorofluoromethane		fluorotrichloromethane	trichloromonofluoromethane	CCl3F	CYRMSUTZVYGINF-UHFFFAOYSA-N	137.36720	trichlorofluoromethane	trichloro(fluoro)methane	InChI=1S/CCl3F/c2-1(3,4)5	FC(Cl)(Cl)Cl	trichlorofluorocarbon	fluorochloroform	monofluorotrichloromethane	Freon 11	Eskimon 11				wikipedia	Trichlorofluoromethane;	;cas	75-69-4;	;formula	CCl3F;	;beilstein	1732469;	;reaxys	1732469;	;pmid	8006631	24189105	1114326	5727092
chebi:119483				(2S,3S)-8-(3-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(2-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C27H31FN4O3	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO	InChI=1S/C27H31FN4O3/c1-18-14-32(19(2)17-33)27(34)24-12-21(20-7-6-8-22(28)11-20)13-30-26(24)35-25(18)16-31(3)15-23-9-4-5-10-29-23/h4-13,18-19,25,33H,14-17H2,1-3H3/t18-,19-,25+/m0/s1	BCONNRULZQNARA-XHNVNVPESA-N	478.559				lincs	LSM-30931;	;formula	C27H31FN4O3
chebi:104914				N-[5-(5-bromo-2-oxo-1H-indol-3-ylidene)-4-oxo-2-sulfanylidene-3-thiazolidinyl]benzenesulfonamide		C17H10BrN3O4S3	MELBHLSUSRXGSC-UHFFFAOYSA-N	496.381	InChI=1S/C17H10BrN3O4S3/c18-9-6-7-12-11(8-9)13(15(22)19-12)14-16(23)21(17(26)27-14)20-28(24,25)10-4-2-1-3-5-10/h1-8,20H,(H,19,22)	C1=CC=C(C=C1)S(=O)(=O)NN2C(=O)C(=C3C4=C(C=CC(=C4)Br)NC3=O)SC2=S		chebi:35358		lincs	LSM-16277;	;formula	C17H10BrN3O4S3
chebi:85089				ledipasvir		methyl [(2S)-1-{(6S)-6-[4-(9,9-difluoro-7-{2-[(1R,3S,4S)-2-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-azabicyclo[2.2.1]hept-3-yl]-1H-benzimidazol-5-yl}-9H-fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]hept-5-yl}-3-methyl-1-oxobutan-2-yl]carbamate	InChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t29-,30+,38-,39-,40-,41-/m0/s1	COC(=O)N[C@@H](C(C)C)C(=O)N1CC2(CC2)C[C@H]1c1nc(c[nH]1)-c1ccc2-c3ccc(cc3C(F)(F)c2c1)-c1ccc2[nH]c(nc2c1)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC)C(C)C	GS 5885	GS5885	C49H54F2N8O6	888.99990	GS-5885	VRTWBAAJJOHBQU-KMWAZVGDSA-N	WHO 9796		chebi:23003	chebi:37622	chebi:36622		wikipedia	Ledipasvir;	;kegg	D10442;	;formula	C49H54F2N8O6;	;cas	1256388-51-8;	;pmid	25619871	25674658	25553890	25674516	25706232	25676581	25627448	25706754	25591505;	;reaxys	23926149
chebi:72916				cardiolipin 76:10(2-)		C85H144O17P2	1499.9902	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	CL 76:10		chebi:62237		pmid	18373617	18454555	16449763	18703489;	;formula	C85H144O17P2
chebi:94346				LSM-5002		InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/t25-,26-,28-,30-,31-,33+,34-,35+,36-,37-,38-,39-,40+,41-,42?,43+,44?,45-,47+,48+/m0/s1	C48H72O14	873.079	RRZXIRBKKLTSOM-WXRCDTAHSA-N	CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)CC=C(C([C@H](C=CC=C4CO[C@@H]5[C@@]4([C@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H](C([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)C)C		chebi:25106		lincs	LSM-5002;	;formula	C48H72O14
chebi:112957				4-[[(2,4-difluoroanilino)-sulfanylidenemethyl]hydrazo]-N-(3,4-dimethylphenyl)-4-oxobutanamide		InChI=1S/C19H20F2N4O2S/c1-11-3-5-14(9-12(11)2)22-17(26)7-8-18(27)24-25-19(28)23-16-6-4-13(20)10-15(16)21/h3-6,9-10H,7-8H2,1-2H3,(H,22,26)(H,24,27)(H2,23,25,28)	C19H20F2N4O2S	ISEJNKGTTUGAIX-UHFFFAOYSA-N	CC1=C(C=C(C=C1)NC(=O)CCC(=O)NNC(=S)NC2=C(C=C(C=C2)F)F)C	406.451		chebi:13248		lincs	LSM-24367;	;formula	C19H20F2N4O2S
chebi:111321				N-(6-methoxy-3-pyridinyl)-2-thiophenecarboxamide		COC1=NC=C(C=C1)NC(=O)C2=CC=CS2	C11H10N2O2S	234.276	KYPSHZCQLRONKR-UHFFFAOYSA-N	InChI=1S/C11H10N2O2S/c1-15-10-5-4-8(7-12-10)13-11(14)9-3-2-6-16-9/h2-7H,1H3,(H,13,14)				lincs	LSM-22777;	;formula	C11H10N2O2S
chebi:65699				curtisian D		628.62200	PUNBBVSDMLIVQU-UHFFFAOYSA-N	InChI=1S/C35H32O11/c1-20(36)19-29(42)46-35-31(25-12-16-27(40)17-13-25)33(44-22(3)38)32(43-21(2)37)30(24-10-14-26(39)15-11-24)34(35)45-28(41)18-9-23-7-5-4-6-8-23/h4-8,10-17,20,36,39-40H,9,18-19H2,1-3H3	5',6'-bis(acetyloxy)-4,4''-dihydroxy-3'-[(3-phenylpropanoyl)oxy]-1,1':4',1''-terphenyl-2'-yl 3-hydroxybutanoate	C35H32O11	CC(O)CC(=O)Oc1c(OC(=O)CCc2ccccc2)c(-c2ccc(O)cc2)c(OC(C)=O)c(OC(C)=O)c1-c1ccc(O)cc1		chebi:47622		pmid	10805570;	;formula	C35H32O11;	;reaxys	8601889
chebi:118426				N-[(2-fluorophenyl)methyl]-2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]-2-oxanyl]acetamide		466.525	BEKOLHWPUBERJD-YYWHXJBOSA-N	C22H27FN2O6S	COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3=CC=CC=C3F	InChI=1S/C22H27FN2O6S/c1-30-16-6-9-18(10-7-16)32(28,29)25-20-11-8-17(31-21(20)14-26)12-22(27)24-13-15-4-2-3-5-19(15)23/h2-7,9-10,17,20-21,25-26H,8,11-14H2,1H3,(H,24,27)/t17-,20-,21-/m0/s1				lincs	LSM-29875;	;formula	C22H27FN2O6S
chebi:96387				3-[[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C29H38N2O6S/c1-20-16-31(21(2)19-32)38(35,36)28-13-12-24(23-9-5-4-6-10-23)15-26(28)37-27(20)18-30(3)17-22-8-7-11-25(14-22)29(33)34/h7-9,11-15,20-21,27,32H,4-6,10,16-19H2,1-3H3,(H,33,34)/t20-,21+,27+/m1/s1	FZGPYLHWXNIREJ-BUEREQSYSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)[C@@H](C)CO	542.689	C29H38N2O6S		chebi:22723		lincs	LSM-7766;	;formula	C29H38N2O6S
chebi:5791				hydromorphone hydrochloride		Dihydromorphinone hydrochloride	4,5-alpha-Epoxy-3-hydroxy-17-methylmorphinan-6-one hydrochloride	Hydromorphone HCl	C17H19NO3.HCl	[H+].[Cl-].[H][C@]12CCC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45	InChI=1S/C17H19NO3.ClH/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;/h2,4,10-11,16,19H,3,5-8H2,1H3;1H/t10-,11+,16-,17-;/m0./s1	C17H20ClNO3	3-hydroxy-17-methyl-4,5alpha-epoxymorphinan-6-one hydrochloride	XHILEZUETWRSHC-NRGUFEMZSA-N	321.79834				cas	71-68-1;	;beilstein	4731289;	;kegg	D00839;	;formula	C17H19NO3.HCl	C17H20ClNO3;	;drugbank	DB00327
chebi:4773				Elephantopin		WIQOUTANBFOBPB-KIVXNUBRSA-N	InChI=1S/C19H20O7/c1-8(2)16(20)24-12-6-10-5-11(23-18(10)22)7-19(4)15(26-19)14-13(12)9(3)17(21)25-14/h5,11-15H,1,3,6-7H2,2,4H3/t11-,12-,13+,14-,15+,19+/m0/s1	CC(=C)C(=O)O[C@H]1CC2=C[C@@H](C[C@@]3(C)O[C@@H]3[C@H]3OC(=O)C(=C)[C@H]13)OC2=O	360.359	Elephantopin	C19H20O7		chebi:37581		cas	13017-11-3;	;kegg	C09403;	;knapsack	C00000312;	;formula	C19H20O7
chebi:70417				friedelin-3,4-lactone		InChI=1S/C30H50O2/c1-20-27(5)12-11-22-28(6,21(27)9-10-24(31)32-20)16-18-30(8)23-19-25(2,3)13-14-26(23,4)15-17-29(22,30)7/h20-23H,9-19H2,1-8H3/t20-,21-,22+,23-,26-,27-,28+,29-,30+/m1/s1	(5R,5aS,7aS,7bR,9aR,13aR,13bS,15aR,15bS)-5,5a,7b,9a,12,12,13b,15a-octamethylicosahydrochryseno[2,1-c]oxepin-3(2H)-one	C30H50O2	UYYLYVBSUPHXSX-PFTFKKIYSA-N	442.71680	C[C@H]1OC(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C		chebi:50239	chebi:37668		reaxys	44179;	;formula	C30H50O2;	;pmid	20958014
chebi:58794				(3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoate(2-)		APKXMKWCGDBYNV-WAYWQWQTSA-L	[O-]C(=O)C(=O)\\C=C/c1ccccc1C([O-])=O	218.16230	(3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoate	InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b6-5-	2-[(1Z)-3-carboxylato-3-oxoprop-1-en-1-yl]benzoate	C11H6O5		chebi:28965	chebi:35903		formula	C11H6O5
chebi:101701				2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]benzamide		SBFIZHFYYISGJV-ZLGUVYLKSA-N	450.526	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)C3=CC=CC=C3F	InChI=1S/C22H27FN2O5S/c1-15-6-9-17(10-7-15)31(28,29)25-20-11-8-16(30-21(20)14-26)12-13-24-22(27)18-4-2-3-5-19(18)23/h2-7,9-10,16,20-21,25-26H,8,11-14H2,1H3,(H,24,27)/t16-,20+,21+/m0/s1	C22H27FN2O5S				lincs	LSM-13064;	;formula	C22H27FN2O5S
chebi:101797				LSM-13159		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@H](C)CO	InChI=1S/C29H36N4O5/c1-18-14-33(19(2)16-34)28(35)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-37-26(18)15-32(5)29(36)30-27-20(3)31-38-21(27)4/h6-13,18-19,26,34H,14-17H2,1-5H3,(H,30,36)/t18-,19-,26-/m1/s1	SNXQORXMPHKSCQ-LJKQEARRSA-N	C29H36N4O5	520.621				lincs	LSM-13159;	;formula	C29H36N4O5
chebi:123254				4-(dimethylamino)benzoic acid [2-(2-methoxyphenyl)-2-oxoethyl] ester		InChI=1S/C18H19NO4/c1-19(2)14-10-8-13(9-11-14)18(21)23-12-16(20)15-6-4-5-7-17(15)22-3/h4-11H,12H2,1-3H3	C18H19NO4	YXZDNMPVEHOJQO-UHFFFAOYSA-N	313.348	CN(C)C1=CC=C(C=C1)C(=O)OCC(=O)C2=CC=CC=C2OC		chebi:76224		lincs	LSM-34696;	;formula	C18H19NO4
chebi:65914				FR901463		CC1CC(NC(=O)\\C=C/C(C)OC(C)=O)C(C)OC1C\\C=C(C)\\C=C\\C1O[C@](C)(O)C[C@@](O)(CCl)[C@@H]1O	InChI=1S/C27H42ClNO8/c1-16(8-11-23-25(32)27(34,15-28)14-26(6,33)37-23)7-10-22-17(2)13-21(19(4)36-22)29-24(31)12-9-18(3)35-20(5)30/h7-9,11-12,17-19,21-23,25,32-34H,10,13-15H2,1-6H3,(H,29,31)/b11-8+,12-9-,16-7+/t17?,18?,19?,21?,22?,23?,25-,26+,27-/m1/s1	6-[(1E,3E)-5-(5-{[(2Z)-4-(acetyloxy)pent-2-enoyl]amino}-3,6-dimethyltetrahydro-2H-pyran-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-C-(chloromethyl)-1,3-dideoxy-alpha-D-erythro-hex-2-ulopyranose	C27H42ClNO8	544.07700	(3Z)-5-[(6-{(2E,4E)-5-[(3R,4S,6S)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]-3-methylpenta-2,4-dien-1-yl}-2,5-dimethyltetrahydro-2H-pyran-3-yl)amino]-5-oxopent-3-en-2-yl acetate	RONUKPQOBQKEHX-FOUIGEGESA-N		chebi:29347	chebi:47622	chebi:59780		cas	146478-74-2;	;reaxys	8176949;	;formula	C27H42ClNO8;	;pmid	9066774	9031665	9031664
chebi:36658		chebi:19648	chebi:12224		6-methylsalicylate		2,6-cresotate	Cc1cccc(O)c1C([O-])=O	151.13938	C8H7O3	InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1	6-Methylsalicylate	6-hydroxy-o-toluate	2-hydroxy-6-methylbenzoate	HCJMNOSIAGSZBM-UHFFFAOYSA-M	6-methylsalicylate	6-Methyl 2-hydroxybenzenecarboxylate		chebi:24675		kegg	C02657;	;metacyc	CPD-637;	;formula	C8H7O3;	;reaxys	10342326
chebi:107559				6-amino-5-(4-chlorophenyl)sulfonyl-2-oxo-1H-pyridine-3-carbonitrile		InChI=1S/C12H8ClN3O3S/c13-8-1-3-9(4-2-8)20(18,19)10-5-7(6-14)12(17)16-11(10)15/h1-5H,(H3,15,16,17)	309.730	C12H8ClN3O3S	C1=CC(=CC=C1S(=O)(=O)C2=C(NC(=O)C(=C2)C#N)N)Cl	RLBOYZWCNDHMNA-UHFFFAOYSA-N		chebi:35358		lincs	LSM-18915;	;formula	C12H8ClN3O3S
chebi:33080				triphenylene		C18H12	InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H	SLGBZMMZGDRARJ-UHFFFAOYSA-N	c1ccc2c(c1)c1ccccc1c1ccccc21	228.28788	triphenylene	9,10-benzophenanthrene	isochrysene				wikipedia	Triphenylene;	;beilstein	1342908;	;kegg	C19541;	;formula	C18H12;	;gmelin	281369;	;cas	217-59-4;	;pmid	24367450	24280614	23901986;	;reaxys	1342908
chebi:86171				1-eicosanoyl-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine		InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h21,24,44H,6-20,22-23,25-43H2,1-5H3/b24-21-/t44-/m1/s1	Phosphatidylcholine(20:0/18:1)	(2R)-3-(icosanoyloxy)-2-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	1-Arachidonyl-2-oleoyl-sn-glycero-3-phosphocholine	PC(20:0/18:1n9)	Phosphatidylcholine(20:0/18:1w9)	IKNYBQRADNMEDT-FHLWKLDVSA-N	PC(20:0/18:1)	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC	GPCho(20:0/18:1n9)	GPCho(20:0/18:1w9)	PC(20:0/18:1w9)	C46H90NO8P	816.18250	PC(20:0/18:1(9Z))	GPCho(20:0/18:1)	Phosphatidylcholine(20:0/18:1n9)		chebi:66860		hmdb	HMDB08269;	;formula	C46H90NO8P;	;lipid_maps_instance	LMGP01011010
chebi:28761		chebi:7113	chebi:21505		N-acetyl-D-galactosaminide		220.19990	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[*]	C8H14NO6R	N-acetyl-D-galactosaminides	N-Acetyl-D-galactosaminide		chebi:28000		kegg	C02848;	;formula	C8H14NO6R
chebi:60562				ferroheme c		heme c	ferroheme c	InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20H,7-10H2,1-6H3,(H6,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;	CC(S)C1=C(C)C2=Cc3c(C(C)S)c(C)c4C=C5C(C)=C(CCC(O)=O)C6=[N+]5[Fe--]5(n34)n3c(=CC1=[N+]25)c(C)c(CCC(O)=O)c3=C6	684.64900	C34H36FeN4O4S2	XSWPXBWSKQRBRZ-IDTMDVKXSA-L	{3,3'-[3,7,12,17-tetramethyl-8,13-bis(1-sulfanylethyl)porphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(2-)}iron				cas	26598-29-8;	;drugbank	DB03317;	;kegg	C15817;	;formula	C34H36FeN4O4S2
chebi:36194				cyclohexadienedicarboxylic acid		cyclohexadienedicarboxylic acids		chebi:35692		formula	
chebi:74583				1-arachidoyl-sn-glycero-3-phosphate(2-)		CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O	1-eicosanoyl-sn-glycero-3-phosphate(2-)	1-icosanoyl-sn-glycero-3-phosphate(2-)	1-eicosanoyl-sn-glycero-3-phosphate	C23H45O7P	464.57300	NWCZIQDBEQKZSD-JOCHJYFZSA-L	InChI=1S/C23H47O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h22,24H,2-21H2,1H3,(H2,26,27,28)/p-2/t22-/m1/s1	(2R)-2-hydroxy-3-(icosanoyloxy)propyl phosphate		chebi:57970		formula	C23H45O7P
chebi:98700				2-[(3R,6aS,8R,10aS)-1-(cyclopentylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide		CN(C)CCCNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2CC3CCCC3)O	InChI=1S/C22H41N3O4/c1-24(2)11-5-10-23-22(27)12-19-8-9-20-21(29-19)16-28-15-18(26)14-25(20)13-17-6-3-4-7-17/h17-21,26H,3-16H2,1-2H3,(H,23,27)/t18-,19-,20+,21-/m1/s1	C22H41N3O4	411.579	QGGFARYSPQJNIH-MXEMCNAFSA-N				lincs	LSM-10079;	;formula	C22H41N3O4
chebi:108596				2-cyano-3-(3-hydroxyphenyl)-2-propenoic acid		189.168	C1=CC(=CC(=C1)O)C=C(C#N)C(=O)O	InChI=1S/C10H7NO3/c11-6-8(10(13)14)4-7-2-1-3-9(12)5-7/h1-5,12H,(H,13,14)	HPLNTJVXWMJLNJ-UHFFFAOYSA-N	C10H7NO3		chebi:24689		lincs	LSM-19979;	;formula	C10H7NO3
chebi:90337				3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-didodecanoyl-sn-glycerol		(2S)-3-[(6-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)oxy]propane-1,2-diyl didodecanoate	C39H72O15	O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC[C@@H](COC(CCCCCCCCCCC)=O)OC(CCCCCCCCCCC)=O)O)O)O)CO[C@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O)O)CO	3-[alpha-D-Gal-(1->6)-beta-D-Gal]-1,2-didodecanoyl-sn-glycerol	1,2-didodecanoyl-3-O-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol	780.982	FYXYTEZUINAIJQ-TWAAJEGHSA-N	3-O-(6-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)-1,2-didodecanoyl-sn-glycerol	3-O-(6-O-alpha-D-galactosyl-beta-D-galactosyl)-1,2-didodecanoyl-sn-glycerol	InChI=1S/C39H72O15/c1-3-5-7-9-11-13-15-17-19-21-30(41)49-24-27(52-31(42)22-20-18-16-14-12-10-8-6-4-2)25-50-38-37(48)35(46)33(44)29(54-38)26-51-39-36(47)34(45)32(43)28(23-40)53-39/h27-29,32-40,43-48H,3-26H2,1-2H3/t27-,28-,29-,32+,33+,34+,35+,36-,37-,38-,39+/m1/s1				reaxys	10413560;	;formula	C39H72O15;	;pmid	17401110
chebi:123817				(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		C26H35N3O5	MBHGKJGFOSPGKL-YYULODDRSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	InChI=1S/C26H35N3O5/c1-17-12-29(18(2)15-30)26(31)21-11-20(27(3)4)7-9-22(21)34-25(17)14-28(5)13-19-6-8-23-24(10-19)33-16-32-23/h6-11,17-18,25,30H,12-16H2,1-5H3/t17-,18+,25+/m0/s1	469.574				lincs	LSM-35259;	;formula	C26H35N3O5
chebi:52575				alkylglycerol		O-alkylglycerol	O-alkylglycerols	alkylglycerols		chebi:24353		
chebi:116864				2-[(7-methyl-4-oxo-3-phenyl-6,8-dihydro-5H-pyrido[2,3]thieno[2,4-b]pyrimidin-2-yl)thio]acetic acid methyl ester		InChI=1S/C19H19N3O3S2/c1-21-9-8-13-14(10-21)27-17-16(13)18(24)22(12-6-4-3-5-7-12)19(20-17)26-11-15(23)25-2/h3-7H,8-11H2,1-2H3	C19H19N3O3S2	401.505	HPFNNMYQYRUSQR-UHFFFAOYSA-N	CN1CCC2=C(C1)SC3=C2C(=O)N(C(=N3)SCC(=O)OC)C4=CC=CC=C4				lincs	LSM-28315;	;formula	C19H19N3O3S2
chebi:83938				14-hydroxypalmitate		CCC(O)CCCCCCCCCCCCC([O-])=O	271.41610	KBDZCYDPGRYCRM-UHFFFAOYSA-M	14-hydroxyhexadecanoate	InChI=1S/C16H32O3/c1-2-15(17)13-11-9-7-5-3-4-6-8-10-12-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1	C16H31O3		chebi:59835	chebi:57560		reaxys	22440363;	;formula	C16H31O3;	;pmid	19933331
chebi:123638				(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	ZQLCRBSTGDSWQO-HNFJUSDZSA-N	InChI=1S/C30H46N4O4/c1-22-18-34(23(2)21-35)30(36)27-17-26(32(4)5)10-11-28(27)38-24(3)9-7-8-16-37-29(22)20-33(6)19-25-12-14-31-15-13-25/h10-15,17,22-24,29,35H,7-9,16,18-21H2,1-6H3/t22-,23+,24-,29+/m0/s1	C30H46N4O4	526.712		chebi:24995		lincs	LSM-35080;	;formula	C30H46N4O4
chebi:16953		chebi:21546	chebi:87271	chebi:7149	chebi:12574		N-acetyl-L-aspartate(2-)		(2S)-2-acetamidobutanedioate	N-acetyl-L-aspartate	OTCCIMWXFLJLIA-BYPYZUCNSA-L	N(C(=O)C)[C@@H](CC([O-])=O)C(=O)[O-]	173.124	InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1	(S)-2-(acetylamino)succinate	C6H7NO5	N-Acetyl-L-aspartate		chebi:59874	chebi:28965		kegg	C01042;	;gmelin	2250815;	;pmid	14645985	20421982	18002959	20398713	19091459	18293939	4377221	15836629	19531109	16524379	18355643	18835755	12718449	19850131	17190852;	;formula	C6H7NO5;	;metacyc	CPD-420
chebi:110619				1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		DZGZFXRKNSZUSK-OXYPMYLPSA-N	C33H43N5O4	573.727	InChI=1S/C33H43N5O4/c1-22(2)35-33(40)36-27-14-15-30-28(17-27)32(39)37(5)20-31(41-6)23(3)18-38(24(4)21-42-30)19-25-10-12-26(13-11-25)29-9-7-8-16-34-29/h7-17,22-24,31H,18-21H2,1-6H3,(H2,35,36,40)/t23-,24+,31+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4		chebi:24995		lincs	LSM-22064;	;formula	C33H43N5O4
chebi:77732				cadmium nitrate		XIEPJMXMMWZAAV-UHFFFAOYSA-N	Nitric acid, cadmium salt	236.42100	Cadmium(II) nitrate	[Cd++].[O-][N+]([O-])=O.[O-][N+]([O-])=O	InChI=1S/Cd.2NO3/c;2*2-1(3)4/q+2;2*-1	CdN2O6	Nitric acid, cadmium salt (2:1)	cadmium dinitrate	Cd(NO3)2				wikipedia	Cadmium_nitrate;	;cas	10325-94-7;	;pmid	446666	6523520	8143703;	;formula	CdN2O6;	;reaxys	8156730
chebi:52136		chebi:8139	chebi:45066		phosphinothricin		Phosphinothricin	DL-2-Amino-4-(methylphosphino)butanoic acid	IAJOBQBIJHVGMQ-UHFFFAOYSA-N	2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid	C5H12NO4P	181.12680	glufosinate	3-Amino-3-carboxypropylmethylphosphinic acid	CP(O)(=O)CCC(N)C(O)=O	InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)	PHOSPHINOTHRICIN	2-Amino-4-(hydroxymethylphosphinyl)butanoic acid				cas	51276-47-2;	;pdbechem	PPQ;	;kegg	C05042;	;formula	C5H12NO4P	181.12680;	;beilstein	2209267;	;knapsack	C00000797
chebi:108457				N,N-diethyl-3-[5-(ethylthio)-4-(phenylmethyl)-1,2,4-triazol-3-yl]benzenesulfonamide		430.590	C21H26N4O2S2	InChI=1S/C21H26N4O2S2/c1-4-24(5-2)29(26,27)19-14-10-13-18(15-19)20-22-23-21(28-6-3)25(20)16-17-11-8-7-9-12-17/h7-15H,4-6,16H2,1-3H3	FXTCNLXWYWXFPA-UHFFFAOYSA-N	CCN(CC)S(=O)(=O)C1=CC=CC(=C1)C2=NN=C(N2CC3=CC=CC=C3)SCC				lincs	LSM-19833;	;formula	C21H26N4O2S2
chebi:131300				2-amino-4-(2-furanyl)-3-thiophenecarboxylic acid ethyl ester		CCOC(=O)C1=C(SC=C1C2=CC=CO2)N	C11H11NO3S	JMLBJOYPNPOBKV-UHFFFAOYSA-N	237.276	InChI=1S/C11H11NO3S/c1-2-14-11(13)9-7(6-16-10(9)12)8-4-3-5-15-8/h3-6H,2,12H2,1H3		chebi:48436		lincs	LSM-33184;	;formula	C11H11NO3S
chebi:87576				3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide		DGOAXBPOVUPPEB-UHFFFAOYSA-N	3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]-1H-pyrazole-4-carboxamide	C16H16Cl3F2N3O2	426.67300	InChI=1S/C16H16Cl3F2N3O2/c1-8(4-10-12(18)5-9(17)6-13(10)19)24(26-3)16(25)11-7-23(2)22-14(11)15(20)21/h5-8,15H,4H2,1-3H3	CON(C(C)Cc1c(Cl)cc(Cl)cc1Cl)C(=O)c1cn(C)nc1C(F)F		chebi:29347	chebi:27096		formula	C16H16Cl3F2N3O2
chebi:112263				2-methoxy-4-(methylthio)benzoic acid [2-(cyclopropylamino)-2-oxoethyl] ester		InChI=1S/C14H17NO4S/c1-18-12-7-10(20-2)5-6-11(12)14(17)19-8-13(16)15-9-3-4-9/h5-7,9H,3-4,8H2,1-2H3,(H,15,16)	RBOVDKHZWMXSQO-UHFFFAOYSA-N	COC1=C(C=CC(=C1)SC)C(=O)OCC(=O)NC2CC2	C14H17NO4S	295.356		chebi:25238		lincs	LSM-23675;	;formula	C14H17NO4S
chebi:89302				Triclosan glucuronide		C18H15Cl3O8	Triclosan O-beta-D-Glucuronide	DNYVWBJVOYZRCX-RNGZQALNSA-N	InChI=1S/C18H15Cl3O8/c19-7-1-3-10(9(21)5-7)27-11-4-2-8(20)6-12(11)28-18-15(24)13(22)14(23)16(29-18)17(25)26/h1-6,13-16,18,22-24H,(H,25,26)/t13-,14-,15+,16-,18+/m0/s1	C=1(C=C(C=CC1OC=2C(=CC(=CC2)Cl)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl)Cl	5-Chloro-2-(2,4-dichlorophenoxy)phenyl β-D-Glucopyranosiduronic Acid	465.666	(2S,3S,4S,5R,6S)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	Irgasan DP 300 Glucuronide				cas	63156-12-7;	;hmdb	HMDB61386;	;pmid	22173800	10722890;	;formula	C18H15Cl3O8
chebi:101789				(2S,3S,4S)-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]-2-azetidinecarbonitrile		365.494	C21H23N3OS	CCC1=CN=C(S1)N2[C@@H]([C@H]([C@H]2C#N)C3=CC=C(C=C3)C#CC(C)C)CO	InChI=1S/C21H23N3OS/c1-4-17-12-23-21(26-17)24-18(11-22)20(19(24)13-25)16-9-7-15(8-10-16)6-5-14(2)3/h7-10,12,14,18-20,25H,4,13H2,1-3H3/t18-,19-,20+/m1/s1	DBBLKINRPPNEJI-AQNXPRMDSA-N				lincs	LSM-13151;	;formula	C21H23N3OS
chebi:97459				LSM-8838		ZXKFKEACMTVYCV-NZYBDOMISA-N	583.718	C35H41N3O5	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@H](C4=CC=CC=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C35H41N3O5/c1-23-19-38(24(2)21-39)34(40)32-31(28-17-11-12-18-29(28)37(32)4)27-16-10-9-15-26(27)22-43-30(23)20-36(3)35(41)33(42-5)25-13-7-6-8-14-25/h6-18,23-24,30,33,39H,19-22H2,1-5H3/t23-,24+,30-,33+/m1/s1		chebi:46867		lincs	LSM-8838;	;formula	C35H41N3O5
chebi:69993				Mammea A/BB, (-)-		(-)-5,7-Dihydroxy-8-[(2S)-2-methylbutanoyl]-6-(3-methyl-2-buten-1-yl)-4-phenyl-2H-chromen-2-one	CC[C@H](C)C(=O)c1c(O)c(CC=C(C)C)c(O)c2c(cc(=O)oc12)-c1ccccc1	InChI=1S/C25H26O5/c1-5-15(4)22(27)21-24(29)17(12-11-14(2)3)23(28)20-18(13-19(26)30-25(20)21)16-9-7-6-8-10-16/h6-11,13,15,28-29H,5,12H2,1-4H3/t15-/m0/s1	ZZRRSYITGMMRPP-HNNXBMFYSA-N	C25H26O5	406.47090				pmid	21214226;	;formula	C25H26O5
chebi:64309				O-5''-beta-D-galactosylqueuosine		PMEPLRGWRNWIRD-AHHJHDCISA-N	C23H33N5O12	Nc1nc2n(cc(CN[C@H]3C=C[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	(1R,2S,5S)-2-({[2-amino-4-oxo-7-(beta-D-ribofuranosyl)-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl}amino)-5-hydroxycyclopent-3-en-1-yl beta-D-galactopyranoside	gal q	InChI=1S/C23H33N5O12/c24-23-26-19-12(20(37)27-23)7(4-28(19)21-16(35)14(33)10(5-29)38-21)3-25-8-1-2-9(31)18(8)40-22-17(36)15(34)13(32)11(6-30)39-22/h1-2,4,8-11,13-18,21-22,25,29-36H,3,5-6H2,(H3,24,26,27,37)/t8-,9-,10+,11+,13-,14+,15-,16+,17+,18+,21+,22-/m0/s1	beta-D-galactosylqueuosine	571.53440		chebi:50660	chebi:28034		formula	C23H33N5O12
chebi:37116				diindium		In2	QYHNIMDZIYANJH-UHFFFAOYSA-N	229.63600	indium dimer	[In]#[In]	diindium	InChI=1S/2In				cas	61178-97-0;	;gmelin	1081;	;formula	In2
chebi:33277		chebi:35082		gamma-tocotrienol		InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1	C28H42O2	410.63188	(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol	OTXNTMVVOOBZCV-WAZJVIJMSA-N	gamma-tocotrienol	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1				wikipedia	Gamma-Tocotrienol;	;cas	14101-61-2;	;kegg	C14155;	;hmdb	HMDB12958;	;formula	C28H42O2;	;lipid_maps_instance	LMPR02020057;	;beilstein	43525	5483919;	;metacyc	CPD-15838;	;reaxys	5483919;	;pmid	19195866	19557601	21429729	23341695
chebi:109553				2,7-bis[2-(diethylamino)ethoxy]-9-fluorenone		C25H34N2O3	CCN(CC)CCOC1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)OCCN(CC)CC	410.550	MPMFCABZENCRHV-UHFFFAOYSA-N	InChI=1S/C25H34N2O3/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19/h9-12,17-18H,5-8,13-16H2,1-4H3				lincs	LSM-20974;	;formula	C25H34N2O3
chebi:94970				(2R)-2-[2-[(5R,6R,7S,11R,16R,18S,19S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid		721.831	InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19?,20-,21+,22-,23-,24-,25-,26+,27+,32-/m1/s1	UVBUBMSSQKOIBE-YPCSWJJOSA-N	C34H59NO15	CCCC[C@@H](C)[C@H]([C@H](CC(C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O		chebi:38224		lincs	LSM-6190;	;formula	C34H59NO15
chebi:60197				bacteriochlorophyll c		749.23450	C46H52MgN4O4R2				kegg	C18163;	;formula	C46H52MgN4O4R2
chebi:123421				8-[1-(1,3-benzodioxol-5-yl)-3-(4-phenyl-1-piperazinyl)propyl]-5,7-dimethoxy-4-methyl-1-benzopyran-2-one		C32H34N2O6	542.623	InChI=1S/C32H34N2O6/c1-21-17-29(35)40-32-30(21)27(36-2)19-28(37-3)31(32)24(22-9-10-25-26(18-22)39-20-38-25)11-12-33-13-15-34(16-14-33)23-7-5-4-6-8-23/h4-10,17-19,24H,11-16,20H2,1-3H3	RUGOEWKUIVRDKO-UHFFFAOYSA-N	CC1=CC(=O)OC2=C1C(=CC(=C2C(CCN3CCN(CC3)C4=CC=CC=C4)C5=CC6=C(C=C5)OCO6)OC)OC				lincs	LSM-34863;	;formula	C32H34N2O6
chebi:83764				N-acyltetradecasphingosine-1-phosphoethanolamine		CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(=O)OCCN)NC([*])=O	C17H34N2O6PR	tetradecaceramide-1-phosphoethanolamine	N-acyltetradecasphing-4-enine-1-phosphoethanolamine		chebi:73204		formula	C17H34N2O6PR
chebi:17793		chebi:3334	chebi:22989	chebi:13938		calycosin		7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one	Calycosin	calycosin (OLD)	7,3'-dihydroxy-4'-methoxyisoflavone	C16H12O5	7-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one	ZZAJQOPSWWVMBI-UHFFFAOYSA-N	7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one	284.26350	COc1ccc(cc1O)-c1coc2cc(O)ccc2c1=O	3'-hydroxy-formononetin	InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3		chebi:38756	chebi:55465		wikipedia	Calycosin;	;cas	20575-57-9;	;kegg	C01562;	;formula	C16H12O5;	;lipid_maps_instance	LMPK12050056;	;beilstein	1292488;	;patent	KR20080079237	WO2009129260	CN102030735;	;reaxys	1292488;	;knapsack	C00009389;	;pmid	16286304	16441066	17253088	11025148
chebi:86064				O-decadienoylcarnitine		C17H29NO4	decadienoylcarnitines	decadienoylcarnitine	C[N+](C)(C)CC(CC([O-])=O)OC([*])=O	311.4191	O-decadienoylcarnitines		chebi:17387		formula	C17H29NO4
chebi:97744				LSM-9123		C30H31N3O3	InChI=1S/C30H31N3O3/c1-32-26-17-33-25(14-13-20(30(33)36)12-11-19-7-3-2-4-8-19)28(32)27(24(26)18-34)29(35)31-23-15-21-9-5-6-10-22(21)16-23/h2-14,23-24,26-28,34H,15-18H2,1H3,(H,31,35)/t24-,26-,27+,28+/m1/s1	481.587	LNRZCHBKBRYYMV-OIIADRAWSA-N	CN1[C@@H]2CN3C(=CC=C(C3=O)C=CC4=CC=CC=C4)[C@H]1[C@H]([C@@H]2CO)C(=O)NC5CC6=CC=CC=C6C5				lincs	LSM-9123;	;formula	C30H31N3O3
chebi:127007				2-(dimethylamino)-N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylacetamide		InChI=1S/C19H31N3O4S/c1-14(2)21(18(24)12-20(3)4)11-16-19(15-9-7-6-8-10-15)17(13-23)22(16)27(5,25)26/h6-10,14,16-17,19,23H,11-13H2,1-5H3/t16-,17+,19-/m0/s1	397.534	CC(C)N(C[C@H]1[C@@H]([C@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)CN(C)C	C19H31N3O4S	KFSCSKZDNNPRDI-SCTDSRPQSA-N				lincs	LSM-38570;	;formula	C19H31N3O4S
chebi:100809				LSM-12183		InChI=1S/C29H41N3O4/c1-19(2)22(5)30-29(35)31(6)16-27-20(3)15-32(21(4)17-33)28(34)26-14-10-9-13-25(26)24-12-8-7-11-23(24)18-36-27/h7-14,19-22,27,33H,15-18H2,1-6H3,(H,30,35)/t20-,21+,22-,27-/m0/s1	RFSXMDVZFWHRJB-RJESQKRESA-N	C29H41N3O4	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@@H](C)C(C)C)[C@H](C)CO	495.655				lincs	LSM-12183;	;formula	C29H41N3O4
chebi:30552				germanide		GeH3(-)	75.63382	GeH3	germanide	trihydridogermanate(1-)	SCCCLDWUZODEKG-UHFFFAOYSA-N	InChI=1S/GeH3/h1H3/q-1	[GeH3](-)	[H][Ge-]([H])[H]				gmelin	305156;	;molbase	907;	;formula	GeH3
chebi:110481				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		InChI=1S/C25H30N2O7/c1-31-14-24(30)27-16-7-8-21-18(9-16)19-10-17(33-22(13-28)25(19)34-21)11-23(29)26-12-15-5-3-4-6-20(15)32-2/h3-9,17,19,22,25,28H,10-14H2,1-2H3,(H,26,29)(H,27,30)/t17-,19+,22-,25-/m0/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=C4OC	IYABYMCTXJKIHR-MZIKWEIESA-N	470.516	C25H30N2O7				lincs	LSM-21928;	;formula	C25H30N2O7
chebi:22501				aminodiol		amino diol	amino diols	aminodiols		chebi:22478		formula	
chebi:28250		chebi:13616	chebi:2167	chebi:20694		6-O-acetyl-beta-D-galactoside		6-O-acetyl-beta-D-galactosides	221.18460	a 6-acetyl-beta-D-galactoside	C8H13O7R	CC(=O)OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O	6-Acetyl-beta-D-galactoside		chebi:28034		kegg	C03773;	;formula	C8H13O7R
chebi:29001		chebi:18560	chebi:202		(3R)-3-isopropenyl-6-oxoheptanoate		NJOIWWRMLFSDTM-SECBINFHSA-M	(3R)-4-methyl-3-(3-oxobutyl)pent-4-enoate	183.22430	(3R)-3-Isopropenyl-6-oxoheptanoate	(3R)-6-oxo-3-(prop-1-en-2-yl)heptanoate	InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1/t9-/m1/s1	C10H15O3	CC(=C)[C@H](CCC(C)=O)CC([O-])=O		chebi:64234		um-bbd_compid	c0676;	;kegg	C11405;	;formula	C10H15O3
chebi:71188				3-oxocyclopentanecarbonitrile		3-oxocyclopentanecarbonitrile	109.12590	3-ketocyclopentanecarbonitrile	3-cyanocyclopentanone	RJDDBRGASHENKL-UHFFFAOYSA-N	InChI=1S/C6H7NO/c7-4-5-1-2-6(8)3-5/h5H,1-3H2	C6H7NO	O=C1CCC(C1)C#N		chebi:36132	chebi:80291		cas	41171-91-9;	;reaxys	2637152;	;formula	C6H7NO
chebi:35865				5alpha-cholest-7-ene		InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h13,19-21,23-25H,6-12,14-18H2,1-5H3/t20-,21-,23-,24+,25+,26+,27-/m1/s1	370.65414	[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])C1=CC2)[C@H](C)CCCC(C)C	C27H46	5alpha-cholest-7-ene	APXXTQNUGVCUBV-VPANYUCPSA-N		chebi:23178		beilstein	3209683;	;formula	C27H46
chebi:4917				eugenol		1-Hydroxy-2-methoxy-4-allylbenzene	4-Hydroxy-3-methoxy-1-allylbenzene	4-Allylguaiacol	eugenol	1,3,4-Eugenol	InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3	4-Allyl-2-methoxyphenol	2-Methoxy-4-allylphenol	Eugenol	COc1cc(CC=C)ccc1O	Eugenic acid	4-Allyl-1-hydroxy-2-methoxybenzene	2-Hydroxy-5-allylanisole	4-allyl-2-methoxyphenol	RRAFCDWBNXTKKO-UHFFFAOYSA-N	2-Methoxy-4-prop-2-enylphenol	2-methoxy-4-(prop-2-en-1-yl)phenol	2-Methoxy-4-(2-propenyl)phenol	2-methoxy-4-(2-propen-1-yl)phenol	4-Allylcatechol-2-methyl ether	164.20110	1-Hydroxy-2-methoxy-4-propenylbenzene	2-Methoxy-4-(2-propen-1-yl)phenol	2-Methoxy-1-hydroxy-4-allylbenzene	p-Eugenol	1-allyl-3-methoxy-4-hydroxybenzene	p-Allylguaiacol	Caryophyllic acid	C10H12O2	Allylguaiacol	1-allyl-4-hydroxy-3-methoxybenzene	1-Hydroxy-2-methoxy-4-prop-2-enylbenzene		chebi:25235		wikipedia	Eugenol;	;beilstein	1366759;	;lincs	LSM-2720;	;kegg	C10453	D04117;	;hmdb	HMDB05809;	;formula	C10H12O2;	;cas	97-53-0;	;reaxys	1366759;	;pmid	23181601	18218839	23707945	23422489	20809147	23444040	23666640	23768603	23422484	14745850	23837051	2329164	11033063	9084914	23264268	23841789	8596779	15574415	23594212	23791894	22923067	23852671	23325490	23261812	23313798	23768604	11806158	23677922;	;knapsack	C00000619;	;metacyc	CPD-6481
chebi:7613				nonacosane		Nonacosane	C29H60	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC	nonacosane	CH3-[CH2]27-CH3	408.78670	IGGUPRCHHJZPBS-UHFFFAOYSA-N	InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3	n-nonacosane		chebi:83563		wikipedia	Nonacosane;	;beilstein	1724922;	;kegg	C08384;	;hmdb	HMDB34288;	;formula	C29H60;	;lipid_maps_instance	LMFA11000005;	;cas	630-03-5;	;pmid	24752855	24955560;	;knapsack	C00001260;	;reaxys	1724922
chebi:103185				(2S,3S,3aR,9bR)-7-(1-cyclopentenyl)-N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-6-oxo-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C25H35F3N4O3/c1-30(2)12-5-11-29-23(34)22-19(15-33)18-14-32-20(21(18)31(22)13-10-25(26,27)28)9-8-17(24(32)35)16-6-3-4-7-16/h6,8-9,18-19,21-22,33H,3-5,7,10-15H2,1-2H3,(H,29,34)/t18-,19-,21+,22-/m0/s1	VFQPYNAQKZTJPV-MPJJRAAHSA-N	C25H35F3N4O3	CN(C)CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CCCC4)[C@@H]2N1CCC(F)(F)F)CO	496.567		chebi:22475		lincs	LSM-14530;	;formula	C25H35F3N4O3
chebi:79533				16beta-Chloroandrost-4-ene-3,17-dione		C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@H](Cl)C2=O	KZGAWCNISQUJCJ-HKQXQEGQSA-N	320.85400	InChI=1S/C19H25ClO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h9,13-16H,3-8,10H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1	C19H25ClO2				kegg	C15010;	;formula	C19H25ClO2
chebi:85732				triacylglycerol 51:2		C54H100O6	TAG(51:2)	[*]C(=O)OCC(COC([*])=O)OC([*])=O	845.3682	TG(51:2)		chebi:17855		formula	C54H100O6
chebi:90235				spiruchostatin B		C1SSCCC=C[C@@H]2CC(N[C@@](C(N[C@H]1C(N[C@@]([C@H](CC(O2)=O)O)([C@H](CC)C)[H])=O)=O)(C)[H])=O	(-)-spiruchostatin B	487.636	(1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-5-hydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone	InChI=1S/C21H33N3O6S2/c1-4-12(2)19-16(25)10-18(27)30-14-7-5-6-8-31-32-11-15(21(29)24-19)23-20(28)13(3)22-17(26)9-14/h5,7,12-16,19,25H,4,6,8-11H2,1-3H3,(H,22,26)(H,23,28)(H,24,29)/b7-5+/t12-,13+,14+,15+,16-,19+/m0/s1	C21H33N3O6S2	MJHZJODQLYCXHE-WXZCCWHXSA-N		chebi:90234	chebi:63944	chebi:35489		pmid	21445425	19333864	18368162	25078973	22211246	19760730;	;formula	C21H33N3O6S2;	;reaxys	18598407
chebi:119465				LSM-30914		InChI=1S/C28H35N3O4/c1-18-14-31(19(2)16-32)28(34)27-26(23-12-8-9-13-24(23)30(27)5)22-11-7-6-10-21(22)17-35-25(18)15-29(4)20(3)33/h6-13,18-19,25,32H,14-17H2,1-5H3/t18-,19+,25-/m0/s1	C28H35N3O4	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C)C4=CC=CC=C4N2C)[C@H](C)CO	477.596	SZJJHZGBIZRROX-CEYNDMKZSA-N		chebi:46867		lincs	LSM-30914;	;formula	C28H35N3O4
chebi:104942				3,5-dimethyl-1-phenyl-4-pyrazolecarboxylic acid [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxo-5-pyrimidinyl]-2-oxoethyl] ester		NACPWEHVMXMKDT-UHFFFAOYSA-N	CC1=C(C(=NN1C2=CC=CC=C2)C)C(=O)OCC(=O)C3=C(N(C(=O)N(C3=O)C)CC(C)C)N	C23H27N5O5	InChI=1S/C23H27N5O5/c1-13(2)11-27-20(24)19(21(30)26(5)23(27)32)17(29)12-33-22(31)18-14(3)25-28(15(18)4)16-9-7-6-8-10-16/h6-10,13H,11-12,24H2,1-5H3	453.492				lincs	LSM-16305;	;formula	C23H27N5O5
chebi:100179				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-5-[2-(4-morpholinyl)-1-oxoethyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN4CCOCC4	C27H40N4O6	InChI=1S/C27H40N4O6/c1-18-14-31(25(32)16-30-9-11-36-12-10-30)19(2)17-37-23-8-7-21(28-26(33)20-5-6-20)13-22(23)27(34)29(3)15-24(18)35-4/h7-8,13,18-20,24H,5-6,9-12,14-17H2,1-4H3,(H,28,33)/t18-,19-,24-/m0/s1	UGPRBZOFAYTTOL-JXQFQVJHSA-N	516.631		chebi:24995		lincs	LSM-11556;	;formula	C27H40N4O6
chebi:121200				2-[(3-ethyl-2-quinolinyl)thio]-N-(5-methyl-3-isoxazolyl)acetamide		InChI=1S/C17H17N3O2S/c1-3-12-9-13-6-4-5-7-14(13)18-17(12)23-10-16(21)19-15-8-11(2)22-20-15/h4-9H,3,10H2,1-2H3,(H,19,20,21)	AJQDJWPKSULOFO-UHFFFAOYSA-N	C17H17N3O2S	327.403	CCC1=CC2=CC=CC=C2N=C1SCC(=O)NC3=NOC(=C3)C				lincs	LSM-32643;	;formula	C17H17N3O2S
chebi:74920				1-acyl-2-linoleoyl-sn-glycero-3-phosphate(2-)		CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])([O-])=O	1-acyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphate	1-acyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphate(2-)	C22H36O8PR		chebi:58608		formula	C22H36O8PR
chebi:104278				1-(3,4-dichlorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H30Cl2N4O4	509.426	InChI=1S/C24H30Cl2N4O4/c1-14-11-27-15(2)13-34-21-8-6-16(9-18(21)23(31)30(3)12-22(14)33-4)28-24(32)29-17-5-7-19(25)20(26)10-17/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15+,22-/m1/s1	LHXFIZLNBSIVPU-ZCCHDVMBSA-N	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-15643;	;formula	C24H30Cl2N4O4
chebi:8625				Pteleatine		C16H20NO4	Pteleatine	COc1c2C[C@@H](Oc2[n+](C)c2c(O)cccc12)C(C)(C)O	LLOFHMBKWRXUBL-GFCCVEGCSA-O	290.335	InChI=1S/C16H19NO4/c1-16(2,19)12-8-10-14(20-4)9-6-5-7-11(18)13(9)17(3)15(10)21-12/h5-7,12,19H,8H2,1-4H3/p+1/t12-/m1/s1				cas	34443-73-7;	;kegg	C10734;	;knapsack	C00002192;	;formula	C16H20NO4
chebi:16317		chebi:1714	chebi:19958	chebi:11906		3alpha-hydroxyglycyrrhetinic acid		3alpha-hydroxy-11-oxoolean-12-en-30-oic acid	3betaH-glycyrrhetinic acid	470.68384	3alpha-hydroxyglycyrrhetinic acid	C30H46O4	MPDGHEJMBKOTSU-GBWCSKBLSA-N	3alpha-Hydroxyglycyrrhetinate	3betaH-glycyrrhetinate	3-alpha-hydroxyglycyrrhetinate	[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O	InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22+,23+,26+,27-,28-,29+,30+/m0/s1				kegg	C03930;	;formula	C30H46O4
chebi:17105		chebi:20433	chebi:12018		4-maleylacetoacetate		(2Z)-4,6-dioxooct-2-enedioate	InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1-	C8H6O6	GACSIVHAIFQKTC-UPHRSURJSA-L	4-maleylacetoacetate	198.12964	[O-]C(=O)CC(=O)CC(=O)\\C=C/C([O-])=O		chebi:36147		um-bbd_compid	c0109;	;kegg	C01036;	;formula	C8H6O6
chebi:71616				(25S)-cholestenoic acid		C27H44O3	WVXOMPRLWLXFAP-DDMWTQRYSA-N	416.63650	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@H](C)C(O)=O	InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18+,20+,21+,22-,23+,24+,26+,27-/m1/s1	(25S)-3beta-hydroxycholest-5-en-26-oic acid	(3beta,25S)-3-hydroxycholest-5-en-26-oic acid		chebi:35348	chebi:25384		reaxys	10043380;	;formula	C27H44O3;	;pmid	19005586
chebi:32377				petroselaidate		281.454	(6E)-octadec-6-enoate	trans-octadec-6-enoate	C18H33O2	C(=O)(CCCC/C=C/CCCCCCCCCCC)[O-]	octadec-6t-enoate	trans-Delta(6)-octadecenoate	trans-6-octadecenoate	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/p-1/b13-12+	CNVZJPUDSLNTQU-OUKQBFOZSA-M	6E-octadecenoate		chebi:2580	chebi:57560		formula	C18H33O2
chebi:51948				DY-633		750.89700	sodium 2-[3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]-4H-chromen-4-ylidene}prop-1-en-1-yl]-1-(5-carboxypentyl)-3,3-dimethyl-3H-indolium-5-sulfonate	C37H47N2NaO9S2	InChI=1S/C37H48N2O9S2.Na/c1-7-38(20-12-22-49(42,43)44)27-16-18-29-26(23-34(36(2,3)4)48-32(29)24-27)13-11-14-33-37(5,6)30-25-28(50(45,46)47)17-19-31(30)39(33)21-10-8-9-15-35(40)41;/h11,13-14,16-19,23-25H,7-10,12,15,20-22H2,1-6H3,(H2-,40,41,42,43,44,45,46,47);/q;+1/p-1	sodium 2-(3-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}prop-2-en-1-ylidene)-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate	ZZWICMHALHDPGS-UHFFFAOYSA-M	[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O				formula	C37H47N2NaO9S2
chebi:82111				Crufomate		C12H19ClNO3P	291.71100	BOFHKBLZOYVHSI-UHFFFAOYSA-N	CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C	InChI=1S/C12H19ClNO3P/c1-12(2,3)9-6-7-11(10(13)8-9)17-18(15,14-4)16-5/h6-8H,1-5H3,(H,14,15)				cas	299-86-5;	;kegg	D03610	C18972;	;formula	C12H19ClNO3P
chebi:64892				6-O-(1-glycerylphospho)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate		InChI=1S/C74H125N2O22P3/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-91-100(87,88)98-101(89,90)97-74-68(76-63(14)80)71(84)72(65(48-78)94-74)96-73-67(75-62(13)79)70(83)69(82)66(95-73)50-93-99(85,86)92-49-64(81)47-77/h25,27,29,31,33,35,37,39,41,43,45,64-74,77-78,81-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,75,79)(H,76,80)(H,85,86)(H,87,88)(H,89,90)/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64?,65-,66-,67+,68-,69-,70-,71-,72-,73+,74+/m1/s1	1487.70580	C74H125N2O22P3	2-acetamido-4-O-{2-acetamido-2-deoxy-6-O-[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]-beta-D-mannopyranosyl}-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-beta-D-glucopyranose	prenyl-P-P-GlcNAc-ManNAc-P-Gro	XBAAEKNACXMQRG-SJVIKZLLSA-N	CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(=O)OCC(O)CO)O[C@H]1O[C@@H]1[C@@H](CO)O[C@@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]1O		chebi:26186		metacyc	CPD-5802;	;formula	C74H125N2O22P3
chebi:89424				PC(18:4(6Z,9Z,12Z,15Z)/20:1(11Z))		GPCho(18:4n3/20:1n9)	Phosphatidylcholine(18:4n3/20:1n9)	PC(18:4/20:1)	Phosphatidylcholine(38:5)	WJGXHQGSFRJRJR-JQMRBUEGSA-N	GPCho(18:4w3/20:1w9)	Lecithin	Phosphatidylcholine(18:4/20:1)	808.121	C46H82NO8P	GPCho(38:5)	PC(38:5)	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-22,24,28,30,44H,6-8,10,12-14,16,18-19,23,25-27,29,31-43H2,1-5H3/b11-9-,17-15-,22-20-,24-21-,30-28-/t44-/m1/s1	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC aa C38:5	PC(18:4w3/20:1w9)	PC(18:4n3/20:1n9)	1-Stearidonoyl-2-eicosenoyl-sn-glycero-3-phosphocholine	GPCho(18:4/20:1)	Phosphatidylcholine(18:4w3/20:1w9)	(2-{[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08242;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO8P;	;pmid	24023812
chebi:102569				4-[4-[(2R,3R,4R)-2-cyano-4-(hydroxymethyl)-1-methylsulfonyl-3-azetidinyl]phenyl]-N,N-dimethylbenzamide		C21H23N3O4S	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)S(=O)(=O)C)CO	DINYZOMRIFESDL-SLFFLAALSA-N	InChI=1S/C21H23N3O4S/c1-23(2)21(26)17-10-6-15(7-11-17)14-4-8-16(9-5-14)20-18(12-22)24(19(20)13-25)29(3,27)28/h4-11,18-20,25H,13H2,1-3H3/t18-,19-,20+/m0/s1	413.492				lincs	LSM-13916;	;formula	C21H23N3O4S
chebi:93321				N-(2,6-dimethylphenyl)-5-(4-methyl-3-thiophenyl)-2-furancarboxamide		CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(O2)C3=CSC=C3C	FKENMOWHEIWXNR-UHFFFAOYSA-N	C18H17NO2S	InChI=1S/C18H17NO2S/c1-11-5-4-6-12(2)17(11)19-18(20)16-8-7-15(21-16)14-10-22-9-13(14)3/h4-10H,1-3H3,(H,19,20)	311.400				lincs	LSM-3680;	;formula	C18H17NO2S
chebi:132371				triptocallic acid D		InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22+,23-,26-,27+,28-,29+,30+/m0/s1	(3alpha,22alpha)-3,22-dihydroxyolean-12-en-29-oic acid	C30H48O4	472.701	C1[C@@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4(C[C@@](C[C@@H]5O)(C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C	3alpha,22alpha-dihydroxyolean-12-en-29-oic acid	JTBGJQZJEYVBJZ-SXKKXCELSA-N		chebi:35868		cas	201534-09-0;	;knapsack	C00037953;	;reaxys	7891502;	;formula	C30H48O4;	;pmid	17250858
chebi:94278				N-[4-bromo-5-(4-tert-butylphenyl)-1H-pyrazol-3-yl]benzenesulfonamide		CC(C)(C)C1=CC=C(C=C1)C2=C(C(=NN2)NS(=O)(=O)C3=CC=CC=C3)Br	434.351	RCLIFWCYMQCFAV-UHFFFAOYSA-N	C19H20BrN3O2S	InChI=1S/C19H20BrN3O2S/c1-19(2,3)14-11-9-13(10-12-14)17-16(20)18(22-21-17)23-26(24,25)15-7-5-4-6-8-15/h4-12H,1-3H3,(H2,21,22,23)				lincs	LSM-4905;	;formula	C19H20BrN3O2S
chebi:104946				N-[(4-fluorophenyl)methyl]-2-[3-oxo-6-(1-piperidinylsulfonyl)-1,4-benzoxazin-4-yl]acetamide		InChI=1S/C22H24FN3O5S/c23-17-6-4-16(5-7-17)13-24-21(27)14-26-19-12-18(8-9-20(19)31-15-22(26)28)32(29,30)25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13-15H2,(H,24,27)	461.508	C22H24FN3O5S	GTLAKEZRKNIXKK-UHFFFAOYSA-N	C1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)OCC(=O)N3CC(=O)NCC4=CC=C(C=C4)F				lincs	LSM-16309;	;formula	C22H24FN3O5S
chebi:106359				N-[[(4R,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide		C25H32N4O5S	InChI=1S/C25H32N4O5S/c1-17-14-29(18(2)16-30)35(32,33)24-9-8-20(19-6-4-5-7-19)12-22(24)34-23(17)15-28(3)25(31)21-13-26-10-11-27-21/h6,8-13,17-18,23,30H,4-5,7,14-16H2,1-3H3/t17-,18-,23-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=NC=CN=C4)[C@H](C)CO	KDJJTCSMQRMMRL-PMAPCBKXSA-N	500.612		chebi:37622		lincs	LSM-17719;	;formula	C25H32N4O5S
chebi:37245				(E)-3-methylglutaconic acid		C6H8O4	InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+	WKRBKYFIJPGYQC-DUXPYHPUSA-N	(E)-3-methylpent-2-enedioic acid	C\\C(CC(O)=O)=C/C(O)=O	144.12532		chebi:35692		beilstein	1722909;	;reaxys	1722909;	;formula	C6H8O4
chebi:92311				2-cyano-3-(3,4-dihydroxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide		C[C@@H](C1=CC=CC=C1)NC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N	308.332	C18H16N2O3	InChI=1S/C18H16N2O3/c1-12(14-5-3-2-4-6-14)20-18(23)15(11-19)9-13-7-8-16(21)17(22)10-13/h2-10,12,21-22H,1H3,(H,20,23)/t12-/m0/s1	UMGQVUWXNOJOSJ-LBPRGKRZSA-N		chebi:24689		lincs	LSM-2377;	;formula	C18H16N2O3
chebi:128550				2-cyclopropyl-1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		VJUFLZFKXZVQNQ-INIZCTEOSA-N	C21H27N3O3	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CN(C4)C(=O)CC5CC5)CO	InChI=1S/C21H27N3O3/c1-23-17-8-14(27-2)5-6-15(17)19-20(23)16(9-25)22-10-21(19)11-24(12-21)18(26)7-13-3-4-13/h5-6,8,13,16,22,25H,3-4,7,9-12H2,1-2H3/t16-/m0/s1	369.458				lincs	LSM-40104;	;formula	C21H27N3O3
chebi:25094				lysine		Lysin	C6H14N2O2	KDXKERNSBIXSRK-UHFFFAOYSA-N	NCCCCC(N)C(O)=O	LYS	lysine	K	2,6-diaminohexanoic acid	InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)	146.18764	alpha,epsilon-diaminocaproic acid		chebi:35987	chebi:33704		wikipedia	Lysine;	;beilstein	1616991;	;kegg	C16440;	;formula	C6H14N2O2;	;gmelin	279284;	;cas	70-54-2;	;pmid	17439666	22264337;	;reaxys	1616991
chebi:69070				daibulactone A, (rel)-		[H][C@]12OC(=O)C(C[C@@H](OC(C)=O)\\C=C(C)\\Cc3occ(C)c13)=C2	3-acetoxylinderalactone	InChI=1S/C17H18O5/c1-9-4-13(21-11(3)18)6-12-7-15(22-17(12)19)16-10(2)8-20-14(16)5-9/h4,7-8,13,15H,5-6H2,1-3H3/b9-4+/t13-,15+/m0/s1	C17H18O5	IAFGRUKVDHTZPP-MXXQPQJVSA-N	302.32180		chebi:50523		pmid	22148193;	;formula	C17H18O5
chebi:37570				pentadienoate		pentadienoates		chebi:58951	chebi:2580		
chebi:111130				N-[[(3S,9S,10S)-16-[[4-(dimethylamino)-1-oxobutyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		C35H52N4O6	InChI=1S/C35H52N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-33(41)16-12-19-37(4)5)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)34(42)28-14-8-7-9-15-28/h7-9,14-15,17-18,21,25-27,32,40H,10-13,16,19-20,22-24H2,1-6H3,(H,36,41)/t25-,26+,27-,32+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	SDZYTDXKXKHZJE-ACIRYHQQSA-N	624.812		chebi:24995		lincs	LSM-22573;	;formula	C35H52N4O6
chebi:25371				molybdic acid		[MoO2(OH)2]	VLAPMBHFAWRUQP-UHFFFAOYSA-L	molybdic acid	[H]O[Mo](=O)(=O)O[H]	molybdic(VI) acid	161.95348	H2MoO4	InChI=1S/Mo.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2	dihydroxidodioxidomolybdenum				cas	7782-91-4;	;gmelin	26071;	;formula	H2MoO4
chebi:87269				2-(3-pyridyl)-3-(4-toluenesulfonamido)propylazetidine		345.45900	InChI=1S/C18H23N3O2S/c1-15-5-7-18(8-6-15)24(22,23)20-13-17(14-21-10-3-11-21)16-4-2-9-19-12-16/h2,4-9,12,17,20H,3,10-11,13-14H2,1H3	UHBVETPGYAJKTB-UHFFFAOYSA-N	N-[3-(azetidin-1-yl)-2-(pyridin-3-yl)propyl]-4-methylbenzene-1-sulfonamide	Cc1ccc(cc1)S(=O)(=O)NCC(CN1CCC1)c1cccnc1	C18H23N3O2S		chebi:35358		formula	C18H23N3O2S
chebi:87142				N-myristoylglycine		N-tetradecanoylglycine	DYUGTPXLDJQBRB-UHFFFAOYSA-N	C16H31NO3	tetradecanoylglycine	CCCCCCCCCCCCCC(=O)NCC(O)=O	285.42220	InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20)	Myristoylglycine		chebi:29348	chebi:16180		cas	14246-55-0;	;hmdb	HMDB13250;	;reaxys	1794967;	;formula	C16H31NO3;	;pmid	3140788	8660675	23111557
chebi:28322		chebi:23373	chebi:3860		(+)-coniine		127.22732	Cicutine	C8H17N	Coniine	CCC[C@H]1CCCCN1	(S)-(+)-Coniine	(S)-beta-Propylpiperidine	(2S)-2-propylpiperidine	NDNUANOUGZGEPO-QMMMGPOBSA-N	InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1	(+)-Coniine				beilstein	79906;	;cas	458-88-8;	;kegg	C06523;	;knapsack	C00002031;	;formula	C8H17N
chebi:85470				O-malonyl-L-carnitine		InChI=1S/C10H17NO6/c1-11(2,3)6-7(4-8(12)13)17-10(16)5-9(14)15/h7H,4-6H2,1-3H3,(H-,12,13,14,15)/t7-/m1/s1	(3R)-3-[(carboxyacetyl)oxy]-4-(trimethylazaniumyl)butanoate	ZGNBLKBZJBJFDG-SSDOTTSWSA-N	C10H17NO6	247.24510	C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CC(O)=O		chebi:75659		hmdb	HMDB02095;	;formula	C10H17NO6
chebi:94017				acetic acid [2-(4-acetamido-6-phenyl-1,3,5-triazin-2-yl)phenyl] ester		FYGLIUBZOQDEEN-UHFFFAOYSA-N	C19H16N4O3	348.356	CC(=O)NC1=NC(=NC(=N1)C2=CC=CC=C2OC(=O)C)C3=CC=CC=C3	InChI=1S/C19H16N4O3/c1-12(24)20-19-22-17(14-8-4-3-5-9-14)21-18(23-19)15-10-6-7-11-16(15)26-13(2)25/h3-11H,1-2H3,(H,20,21,22,23,24)		chebi:36054		lincs	LSM-4606;	;formula	C19H16N4O3
chebi:85433				glutamine hydroxamate zwitterion		C5H10N2O4	162.14390	InChI=1S/C5H10N2O4/c6-3(5(9)10)1-2-4(8)7-11/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	[NH3+][C@@H](CCC(=O)NO)C([O-])=O	YVGZXTQJQNXIAU-VKHMYHEASA-N	(2S)-2-azaniumyl-5-(hydroxyamino)-5-oxopentanoate	L-glutamine hydroxamate				formula	C5H10N2O4
chebi:76103				laudanine		C20H25NO4	COc1ccc(CC2N(C)CCc3cc(OC)c(OC)cc23)cc1O	5-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol	343.41680	MPYHGNAJOKCMAQ-UHFFFAOYSA-N	InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3		chebi:35618		cas	85-64-3;	;kegg	C17592;	;reaxys	96360;	;formula	C20H25NO4
chebi:122675				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C27H38N4O4/c1-6-9-26(32)29-21-11-12-23-24(14-21)35-18-20(3)31(16-22-10-7-8-13-28-22)15-19(2)25(34-5)17-30(4)27(23)33/h7-8,10-14,19-20,25H,6,9,15-18H2,1-5H3,(H,29,32)/t19-,20+,25-/m0/s1	C27H38N4O4	OXTPNGYEOOIGNP-DFIYOIEZSA-N	482.616	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CC=CC=N3)C)OC)C		chebi:24995		lincs	LSM-34118;	;formula	C27H38N4O4
chebi:128394				LSM-39949		CN1CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC	InChI=1S/C23H31N3O5/c1-25-12-10-17-7-9-20(29-3)21(31-17)15-30-19-8-6-16(14-24)13-18(19)23(28)26(2)11-4-5-22(25)27/h6,8,13,17,20-21H,4-5,7,9-12,15H2,1-3H3/t17-,20-,21+/m1/s1	C23H31N3O5	429.510	ARXXSDYOSSAWCH-UIFIKXQLSA-N		chebi:24995		lincs	LSM-39949;	;formula	C23H31N3O5
chebi:18331		chebi:14491	chebi:24955	chebi:6119		keratan 6'-sulfate				chebi:60924		formula	
chebi:38832				phosphamidon		CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC	InChI=1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3	RGCLLPNLLBQHPF-UHFFFAOYSA-N	2-Chloro-3-dimethoxyphosphinoyloxy-N,N-diethylbut-2-enamide	2-Chloro-2-dimethylcarbamoyl-1-methylvinyl dimethyl phosphate	299.68806	2-chloro-3-(diethylamino)-1-methyl-3-oxoprop-1-en-1-yl dimethyl phosphate	Phosphoric acid, 2-chloro-3-(diethylamino)-1-methyl-3-oxo-1-propenyl dimethyl ester	C10H19ClNO5P	O,O-Dimethyl O-(2-chloro-2-(N,N-diethylcarbamoyl)-1-methylvinyl) phosphate				cas	13171-21-6;	;beilstein	1801739;	;kegg	C18689;	;formula	C10H19ClNO5P
chebi:38064				heteroarenecarboxylate ester		heteroarenecarboxylate ester	heteroarenecarboxylate esters		chebi:33308		formula	
chebi:38890				quinoxalin-2-ol		quinoxalin-2-ol	InChI=1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)	Quinoxalin-2-one	2-quinoxinol	2-Hydroxyquinoxaline	146.14612	Oc1cnc2ccccc2n1	FFRYUAVNPBUEIC-UHFFFAOYSA-N	C8H6N2O				cas	1196-57-2;	;beilstein	606883;	;pmid	17295279	15606981	16406213	17701694;	;formula	C8H6N2O;	;reaxys	606883
chebi:87003				1-acyl-2-palmitoleoylglycerolipid		a 1-acyl-2-[(9Z)-hexadecenoyl]-glycerolipid	1-acyl-2-palmitoleoylglycerolipids	1-acyl-2-[(9Z)-hexadec-9-enoyl]-glycerolipids	CCCCCC\\C=C/CCCCCCCC(=O)O[C@@H](CO[*])COC([*])=O	C20H34O5R2		chebi:33308		metacyc	1-acyl-2-palmitoleoyl-glycerolipids;	;formula	C20H34O5R2
chebi:16739		chebi:19582	chebi:11577		2-furoate		InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1	111.07610	furan-2-carboxylate	C5H3O3	[O-]C(=O)c1ccco1	SMNDYUVBFMFKNZ-UHFFFAOYSA-M		chebi:36056		beilstein	1366018;	;kegg	C01546;	;gmelin	326316;	;formula	C5H3O3
chebi:124561				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		XSVWXWXXBTWSOZ-LLGFUMIMSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO	InChI=1S/C23H32N4O5S/c1-16-12-27(17(2)15-28)23(29)19-6-5-7-20(25-33(4,30)31)22(19)32-21(16)14-26(3)13-18-8-10-24-11-9-18/h5-11,16-17,21,25,28H,12-15H2,1-4H3/t16-,17+,21-/m1/s1	C23H32N4O5S	476.591		chebi:35358		lincs	LSM-36003;	;formula	C23H32N4O5S
chebi:68879				kaempferol 3-O-[alpha-L-rhamnopyranosyl(1->2)-beta-D-glucopyranosyl]-7-O-alpha-L-rhamnopyranoside		Kaempferol 3-O-Rha(1-2)Glc 7-O-Rha	DDELFAUOHDSZJL-CPGGTDLHSA-N	7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	740.65930	C33H40O19	InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1		chebi:27848		pmid	22014228;	;formula	C33H40O19;	;reaxys	7164389
chebi:30070				potassium tetracyanonickelate(4-)		319.15636	LBZUHFVEEMKOAO-UHFFFAOYSA-N	tetrapotassium tetracyanidonickelate	potassium tetracyanidonickelate(4-)	[K+].[K+].[K+].[K+].N#C[Ni-4](C#N)(C#N)C#N	potassium tetracyanidonickelate(0)	C4K4N4Ni	K4[Ni(CN)4]	InChI=1S/4CN.4K.Ni/c4*1-2;;;;;/q;;;;4*+1;-4				formula	C4K4N4Ni
chebi:131807				(S)-SKF 38393(1+)		C1C[NH2+]C[C@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3	JUDKOGFHZYMDMF-AWEZNQCLSA-O	256.320	InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2/p+1/t14-/m0/s1	C16H18NO2	(1S)-7,8-dihydroxy-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium				formula	C16H18NO2
chebi:107551				2-methoxy-4-[([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazo)methylidene]-1-cyclohexa-2,5-dienone		COC1=CC(=CNNC2=NN3C=NN=C3C4=CC=CC=C42)C=CC1=O	InChI=1S/C17H14N6O2/c1-25-15-8-11(6-7-14(15)24)9-18-20-16-12-4-2-3-5-13(12)17-21-19-10-23(17)22-16/h2-10,18H,1H3,(H,20,22)	C17H14N6O2	334.333	OVGOSIUUYOBORS-UHFFFAOYSA-N				lincs	LSM-18907;	;formula	C17H14N6O2
chebi:96765				(8S,9R)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)[C@H](C)CO	XBPVHNZVBFLVIV-ROKPMTFOSA-N	501.619	C26H39N5O5	InChI=1S/C26H39N5O5/c1-19-14-30(20(2)17-32)25(33)9-5-10-31-22(13-27-28-31)18-36-24(19)16-29(3)15-21-7-4-8-23-26(21)35-12-6-11-34-23/h4,7-8,13,19-20,24,32H,5-6,9-12,14-18H2,1-3H3/t19-,20+,24-/m0/s1		chebi:24995		lincs	LSM-8144;	;formula	C26H39N5O5
chebi:30611				pentasulfanide		[HS5](-)	[H]SSSS[S-]	InChI=1S/H2S5/c1-3-5-4-2/h1-2H/p-1	HSSSSS(-)	pentasulfan-1-ide	FBNHIFPJXGPDIP-UHFFFAOYSA-M	HS5	161.33794				gmelin	558768;	;formula	HS5
chebi:29306				cyanyl		cyanogen	nitridocarbon(.)	(CN)(.)	26.01744	cyano radical	CN	[C]#N	CN(.)	JEVCWSUVFOYBFI-UHFFFAOYSA-N	InChI=1S/CN/c1-2	cyanyl				cas	2074-87-5;	;beilstein	1697323;	;gmelin	88;	;formula	CN
chebi:98212				LSM-9591		InChI=1S/C23H29N5O5S/c1-25(2)23(31)20-16(12-29)18-10-27-17(9-8-15(22(27)30)14-6-4-5-7-14)21(20)28(18)34(32,33)19-11-26(3)13-24-19/h6,8-9,11,13,16,18,20-21,29H,4-5,7,10,12H2,1-3H3/t16-,18-,20+,21+/m0/s1	C23H29N5O5S	CN1C=C(N=C1)S(=O)(=O)N2[C@H]3CN4C(=CC=C(C4=O)C5=CCCC5)[C@@H]2[C@@H]([C@H]3CO)C(=O)N(C)C	487.574	WKQWAKOEERQJQB-XIGKFDRGSA-N		chebi:46770		lincs	LSM-9591;	;formula	C23H29N5O5S
chebi:43467				immucillin G		Nc1nc2c(c[nH]c2c(=O)[nH]1)[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O	1,4-DIDEOXY-1,4-IMINO-1-(S)-(9-DEAZAGUANIN-9-YL)-D-RIBITOL	281.26810	InChI=1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8-,9+/m1/s1	C11H15N5O4	KBIDJCVAURJXFG-PVEDRDFWSA-N	2-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one	(1S)-1,4-dideoxy-1,4-imino-1-(9-deazaguanin-9-yl)-D-ribitol				beilstein	8581250;	;pdbechem	IMG;	;formula	C11H15N5O4
chebi:75003				Tyr-Leu		YL	InChI=1S/C15H22N2O4/c1-9(2)7-13(15(20)21)17-14(19)12(16)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13-/m0/s1	CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O	tyrosylleucine	L-tyrosyl-L-leucine	294.34620	L-Tyr-L-Leu	AUEJLPRZGVVDNU-STQMWFEESA-N	C15H22N2O4	Tyrosyl-Leucine		chebi:46761		cas	17355-10-1;	;hmdb	HMDB29109;	;reaxys	2997467;	;formula	C15H22N2O4
chebi:118301				2-fluoro-N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]ethyl]benzamide		C23H25F4N3O4	483.457	C1C[C@@H]([C@H](O[C@H]1CCNC(=O)C2=CC=CC=C2F)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	InChI=1S/C23H25F4N3O4/c24-18-4-2-1-3-17(18)21(32)28-12-11-16-9-10-19(20(13-31)34-16)30-22(33)29-15-7-5-14(6-8-15)23(25,26)27/h1-8,16,19-20,31H,9-13H2,(H,28,32)(H2,29,30,33)/t16-,19+,20-/m1/s1	VDBDKUPLXIXHLN-LSTHTHJFSA-N				lincs	LSM-29750;	;formula	C23H25F4N3O4
chebi:38071				1,3,5-triazine-2,4-diamine		4,6-diamino-s-triazine	2,4-diamino-s-triazine	InChI=1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)	C3H5N5	formoguanamine	1,3,5-triazine-2,4-diamine	2,6-diamino-s-triazine	Nc1ncnc(N)n1	VZXTWGWHSMCWGA-UHFFFAOYSA-N	diamino-s-triazine	guanamine	111.10550				cas	504-08-5;	;beilstein	113526;	;formula	C3H5N5
chebi:28052		chebi:2395	chebi:22175		acetohexamide		C15H20N2O4S	acetohexamidum	acetohexamide	324.39500	Dymelor	InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)	4-Acetyl-N-((cyclohexylamino)carbonyl)benzenesulfonamide	CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1	VGZSUPCWNCWDAN-UHFFFAOYSA-N	acetohexamida	4-acetyl-N-(cyclohexylcarbamoyl)benzene-1-sulfonamide	N-(p-Acetylphenylsulfonyl)-N'-cyclohexylurea	1-((p-Acetylphenyl)sulfonyl)-3-cyclohexylurea		chebi:76983	chebi:22187		wikipedia	Acetohexamide;	;beilstein	2225115;	;lincs	LSM-5638;	;kegg	D00219	C06806;	;hmdb	HMDB14558;	;formula	C15H20N2O4S;	;cas	968-81-0;	;drugbank	DB00414;	;pmid	910864	8070312	13945057	2699749;	;reaxys	2225115
chebi:111754				4-fluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzenesulfonamide		InChI=1S/C22H28FN3O5S/c1-14-12-26(15(2)13-27)22(28)18-5-4-6-19(21(18)31-20(14)11-24-3)25-32(29,30)17-9-7-16(23)8-10-17/h4-10,14-15,20,24-25,27H,11-13H2,1-3H3/t14-,15+,20-/m0/s1	C22H28FN3O5S	465.540	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H]1CNC)[C@H](C)CO	RAWZADNKXQBMBA-MDOVXXIYSA-N		chebi:35358		lincs	LSM-23168;	;formula	C22H28FN3O5S
chebi:99352				2-[(2R,5S,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		InChI=1S/C22H27FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-9,12,15,18,20-21,25-26H,10-11,13-14H2,1H3,(H,24,27)/t15-,18-,20+,21-/m1/s1	450.526	YLLZUOSUTCBCJJ-DPDLHNOKSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	C22H27FN2O5S				lincs	LSM-10731;	;formula	C22H27FN2O5S
chebi:89100				PC(20:1(11Z)/20:2(11Z,14Z))		GPCho(20:1n9/20:2n6)	Phosphatidylcholine(40:3)	PC(20:1n9/20:2n6)	1-Eicosenoyl-2-eicosadienoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(20:1w9/20:2w6)	C48H90NO8P	GPCho(20:1w9/20:2w6)	PC aa C40:3	PC(20:1w9/20:2w6)	Phosphatidylcholine(20:1/20:2)	Lecithin	Phosphatidylcholine(20:1n9/20:2n6)	InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,46H,6-14,16,18-19,24-45H2,1-5H3/b17-15-,22-20-,23-21-/t46-/m1/s1	GPCho(40:3)	GPCho(20:1/20:2)	840.206	PC(20:1/20:2)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	ZGKPOUQXLZVCDF-GPPISGLTSA-N	PC(40:3)	(2-{[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08309;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C48H90NO8P;	;pmid	24023812
chebi:126697				(1R)-2-acetyl-1-(hydroxymethyl)-7-methoxy-N-(4-methoxyphenyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		UIFOPIDNNYHIHJ-NRFANRHFSA-N	CC(=O)N1CC2(CN(C2)C(=O)NC3=CC=C(C=C3)OC)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC	C25H28N4O5	InChI=1S/C25H28N4O5/c1-15(31)29-14-25(12-28(13-25)24(32)26-16-4-6-17(33-2)7-5-16)22-19-9-8-18(34-3)10-20(19)27-23(22)21(29)11-30/h4-10,21,27,30H,11-14H2,1-3H3,(H,26,32)/t21-/m0/s1	464.515				lincs	LSM-38260;	;formula	C25H28N4O5
chebi:69725				Proliferin C		InChI=1S/C38H48O13/c1-10-28(43)48-30-20(2)18-38(51-24(6)42)29(30)32(47-22(4)40)37-19-45-36(9,34(38)49-33(44)25-14-12-11-13-15-25)31(37)26(35(7,8)50-23(5)41)16-17-27(37)46-21(3)39/h11-17,20,26-27,29-32,34H,10,18-19H2,1-9H3/t20-,26-,27+,29+,30-,31-,32+,34+,36+,37+,38+/m0/s1	[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O)[C@@H]2OC(C)=O	712.77990	LYOFMZYFNGVKDZ-HAHDCZOJSA-N	C38H48O13		chebi:36054		pmid	21928782;	;formula	C38H48O13
chebi:69741				mucusisoflavone A		UXLMHNXEKOQLBQ-DCAFODOZSA-N	InChI=1S/C40H32O10/c1-20-7-9-40(2,10-8-23-12-21(3-5-30(23)43)27-18-49-34-16-24(41)14-32(45)36(34)38(27)47)29(11-20)26-13-22(4-6-31(26)44)28-19-50-35-17-25(42)15-33(46)37(35)39(28)48/h3-6,8,10-19,29,41-46H,7,9H2,1-2H3/b10-8+/t29-,40+/m1/s1	C40H32O10	672.67610	CC1=C[C@H](c2cc(ccc2O)-c2coc3cc(O)cc(O)c3c2=O)[C@@](C)(CC1)\\C=C\\c1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O	rel-3-(3-{(E)-2-[(1S,2S)-5'-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl)-2'-hydroxy-2,5-dimethyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-2-yl]ethenyl}-4-hydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one		chebi:38755		pmid	21619045;	;formula	C40H32O10;	;reaxys	21646916
chebi:83663				pyrimorph		C22H25ClN2O2	3-(p-tert-butylphenyl)-3-(6-chloropyridin-3-yl)-1-(morpholin-4-yl)prop-2-en-1-one	InChI=1S/C22H25ClN2O2/c1-22(2,3)18-7-4-16(5-8-18)19(17-6-9-20(23)24-15-17)14-21(26)25-10-12-27-13-11-25/h4-9,14-15H,10-13H2,1-3H3	BAUQXSYUDSNRHL-UHFFFAOYSA-N	CC(C)(C)c1ccc(cc1)C(=CC(=O)N1CCOCC1)c1ccc(Cl)nc1	384.89900	3-(4-tert-butylphenyl)-3-(6-chloropyridin-3-yl)-1-(morpholin-4-yl)prop-2-en-1-one		chebi:51750		cas	868390-90-3;	;pmid	24093920	21298253	21567892	23431382	20000417;	;formula	C22H25ClN2O2
chebi:92361				4-[2-[[7-amino-2-(2-furanyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol		C1=COC(=C1)C2=NN3C(=NC(=NC3=N2)NCCC4=CC=C(C=C4)O)N	C16H15N7O2	337.337	PWTBZOIUWZOPFT-UHFFFAOYSA-N	InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)				lincs	LSM-2444;	;formula	C16H15N7O2
chebi:76104				kaempferol 3-O-beta-D-galactoside(1-)		C21H19O11	InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/p-1/t13-,15+,17+,18-,21+/m1/s1	kaempferol 3-O-beta-D-galactoside	JPUKWEQWGBDDQB-DTGCRPNFSA-M	3-(beta-D-galactopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-olate	447.36900	OC[C@H]1O[C@@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O				metacyc	CPD-7260;	;formula	C21H19O11
chebi:121684				(5S,5aR,8aS,8bR)-7-tert-butyl-5-(4-methoxyphenyl)-8b-methyl-2-(3-methylphenyl)-5a,8a-dihydro-5H-pyrrolo[1,2]pyrrolo[4,5-a]imidazole-1,3,6,8-tetrone		CC1=CC(=CC=C1)N2C(=O)[C@]3([C@@H]4[C@H]([C@H](N3C2=O)C5=CC=C(C=C5)OC)C(=O)N(C4=O)C(C)(C)C)C	NERIXVBLWZYAJP-NUFXCCFXSA-N	C27H29N3O5	InChI=1S/C27H29N3O5/c1-15-8-7-9-17(14-15)28-24(33)27(5)20-19(22(31)30(23(20)32)26(2,3)4)21(29(27)25(28)34)16-10-12-18(35-6)13-11-16/h7-14,19-21H,1-6H3/t19-,20-,21-,27-/m1/s1	475.537				lincs	LSM-33127;	;formula	C27H29N3O5
chebi:128384				1-[(2S,3R)-3-[4-(4-fluorophenyl)phenyl]-2-(hydroxymethyl)-1-(1-oxopropyl)-1,6-diazaspiro[3.3]heptan-6-yl]-1-propanone		YSMZUGMPGSMHFK-NFBKMPQASA-N	410.482	C24H27FN2O3	InChI=1S/C24H27FN2O3/c1-3-21(29)26-14-24(15-26)23(20(13-28)27(24)22(30)4-2)18-7-5-16(6-8-18)17-9-11-19(25)12-10-17/h5-12,20,23,28H,3-4,13-15H2,1-2H3/t20-,23-/m1/s1	CCC(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)CC)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)F				lincs	LSM-39939;	;formula	C24H27FN2O3
chebi:50153				(2S,6S)-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine		C20H33NO	(2S,6S)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine	CC(CN1C[C@H](C)O[C@@H](C)C1)Cc1ccc(cc1)C(C)(C)C	303.48210	RYAUSSKQMZRMAI-BSOSBYQFSA-N	InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17-/m0/s1		chebi:50149		formula	C20H33NO
chebi:74290				(19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoyl-CoA(4-)		3-oxo-C34:4(omega-6)-CoA(4-)	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	KAXXEGHBFGJKMS-HCKQOBBTSA-J	3-oxo-(19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA(4-)	3-keto-(19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA(4-)	(19Z,22Z,25Z,28Z)-3-ketotetratriacontatetraenoyl-coenzyme A(4-)	3-oxo-all-cis-(omega-6)-tetratriacontatetranoyl-CoA(4-)	1260.31000	InChI=1S/C55H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h8-9,11-12,14-15,17-18,41-42,44,48-50,54,66-67H,4-7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-4/b9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1	(19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoyl-coenzyme A(4-)	C55H88N7O18P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(19Z,22Z,25Z,28Z)-3-oxotetratriaconta-19,22,25,28-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	(19Z,22Z,25Z,28Z)-3-ketotetratriacontatetraenoyl-CoA(4-)	3-oxo-(19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA		chebi:84948	chebi:57347		formula	C55H88N7O18P3S
chebi:101968				N-[(2R,3S,6S)-6-[2-[4-(2-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-1,3-benzodioxole-5-carboxamide		C1C[C@@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=C3F)CO)NC(=O)C4=CC5=C(C=C4)OCO5	C24H25FN4O5	RQZDEGSLOUOYBH-NVVBAYIOSA-N	468.478	InChI=1S/C24H25FN4O5/c25-18-4-2-1-3-17(18)20-12-29(28-27-20)10-9-16-6-7-19(23(13-30)34-16)26-24(31)15-5-8-21-22(11-15)33-14-32-21/h1-5,8,11-12,16,19,23,30H,6-7,9-10,13-14H2,(H,26,31)/t16-,19-,23-/m0/s1				lincs	LSM-13329;	;formula	C24H25FN4O5
chebi:81907				Copper hydroxide		97.56100	JJLJMEJHUUYSSY-UHFFFAOYSA-L	InChI=1S/Cu.2H2O/h;2*1H2/q+2;;/p-2	CuH2O2	[OH-].[OH-].[Cu++]				cas	20427-59-2;	;kegg	C18712;	;formula	CuH2O2
chebi:95815				1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		543.615	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@H](C)CO	C30H33N5O5	InChI=1S/C30H33N5O5/c1-20-17-35(21(2)19-36)29(37)26-14-23(9-8-22-10-12-31-13-11-22)16-32-28(26)40-27(20)18-34(3)30(38)33-24-6-5-7-25(15-24)39-4/h5-7,10-16,20-21,27,36H,17-19H2,1-4H3,(H,33,38)/t20-,21-,27-/m1/s1	IVQXIBZAZBUJJC-LGVUCKNBSA-N				lincs	LSM-7194;	;formula	C30H33N5O5
chebi:368997				N-benzyloxycarbonylglycinate		Z-glycinate	{[(benzyloxy)carbonyl]amino}acetate	N-benzyloxycarbonylglycine	C10H10NO4	N-benzyloxycarbonylglycinate(1-)	CJUMAFVKTCBCJK-UHFFFAOYSA-M	[O-]C(=O)CNC(=O)OCc1ccccc1	Cbz-glycinate	208.19070	N-benzyloxycarbonylglycinate anion	InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)/p-1		chebi:57670		beilstein	3970715;	;gmelin	875455;	;formula	C10H10NO4
chebi:88815				(±)-2-Heptanol		116.202	CETWDUZRCINIHU-UHFFFAOYSA-N	C7H16O	heptan-2-ol	CC(CCCCC)O	InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3		chebi:2571		cas	52390-72-4;	;hmdb	HMDB33908;	;pmid	21970810;	;formula	C7H16O
chebi:68186				(E)-2-(hept-1-enyl)-3-(hydroxymethyl)-5-(3-methylbut-2-enyl)benzene-1,4-diol		CCCCC\\C=C\\c1c(O)cc(CC=C(C)C)c(O)c1CO	C19H28O3	304.42380	InChI=1S/C19H28O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h8-10,12,20-22H,4-7,11,13H2,1-3H3/b9-8+	DLFLMSMGNSXYFJ-CMDGGOBGSA-N				pmid	21667972;	;formula	C19H28O3
chebi:104345				2-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C	393.478	C20H31N3O5	InChI=1S/C20H31N3O5/c1-13-9-21-14(2)11-28-17-7-6-15(22-19(24)12-26-4)8-16(17)20(25)23(3)10-18(13)27-5/h6-8,13-14,18,21H,9-12H2,1-5H3,(H,22,24)/t13-,14-,18-/m1/s1	JPYQBBUSLGAIKR-HBUWYVDXSA-N		chebi:24995		lincs	LSM-15710;	;formula	C20H31N3O5
chebi:78244				oxythiamine chloride hydrochloride		HGYQKVVWNZFPJS-UHFFFAOYSA-N	5-(2-hydroxyethyl)-4-methyl-3-[(2-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)methyl]-1,3-thiazol-3-ium chloride hydrochloride	Cl.[Cl-].Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1O	Hydroxythiamine chloride hydrochloride	InChI=1S/C12H15N3O2S.2ClH/c1-8-11(3-4-16)18-7-15(8)6-10-5-13-9(2)14-12(10)17;;/h5,7,16H,3-4,6H2,1-2H3;2*1H	338.25300	Oxythiamine chloride HCl	C12H17Cl2N3O2S				cas	614-05-1;	;pmid	16337684;	;formula	C12H17Cl2N3O2S;	;reaxys	4919499
chebi:92760				N-ethyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide		InChI=1S/C16H21N3O2/c1-4-17-14(20)9-10-15-18-16(19-21-15)13-7-5-12(6-8-13)11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,17,20)	287.357	C16H21N3O2	PJCOHLDUAVDGLC-UHFFFAOYSA-N	CCNC(=O)CCC1=NC(=NO1)C2=CC=C(C=C2)C(C)C				lincs	LSM-2956;	;formula	C16H21N3O2
chebi:84034				fosetyl(1-)		ethyl phosphonate	C2H6O3P	109.04160	CCOP([O-])=O	VUERQRKTYBIULR-UHFFFAOYSA-M	ethyl phosphonate(1-)	InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)/p-1				reaxys	1561275;	;formula	C2H6O3P
chebi:6090				Jionoside B1		814.782	C37H50O20	COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)\\C=C\\c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O	Jionoside B1	InChI=1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-21(49-2)20(40)12-18)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)22(13-17)50-3/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+/t16-,23+,24+,26-,27-,28+,29-,30+,31+,32+,33+,34+,35+,36+,37-/m0/s1	FXFHFOSEURHWMO-AQHLZYGVSA-N				cas	120406-37-3;	;kegg	C10473;	;knapsack	C00002754;	;formula	C37H50O20
chebi:67861				stoloniferin III		C61H106O24	VQJSKLDVGOAPNT-XNPMHXEPSA-N	InChI=1S/C61H106O24/c1-10-13-15-16-18-22-27-31-40(63)80-55-54(85-57-46(69)43(66)41(64)33(5)73-57)51(82-58-47(70)45(68)49(35(7)75-58)81-56(72)32(4)12-3)37(9)77-61(55)83-50-36(8)76-59-48(71)52(50)79-39(62)30-26-23-20-17-19-21-25-29-38(28-24-14-11-2)78-60-53(84-59)44(67)42(65)34(6)74-60/h32-38,41-55,57-61,64-71H,10-31H2,1-9H3/t32-,33-,34+,35-,36-,37-,38-,41-,42-,43+,44-,45-,46+,47+,48+,49-,50-,51-,52-,53+,54+,55+,57-,58-,59-,60-,61-/m0/s1	[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O[C@]2([H])O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]2O)[C@H](C)O[C@@H](O[C@@]2([H])[C@H](C)O[C@H]3O[C@]4([H])[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)[C@@H]1OC(=O)CCCCCCCCC	1223.47990				pmid	21338052;	;formula	C61H106O24
chebi:73020				Ac-D-His-Pro		294.30640	N(alpha)-acetyl-D-histidyl-L-proline	InChI=1S/C13H18N4O4/c1-8(18)16-10(5-9-6-14-7-15-9)12(19)17-4-2-3-11(17)13(20)21/h6-7,10-11H,2-5H2,1H3,(H,14,15)(H,16,18)(H,20,21)/t10-,11+/m1/s1	C13H18N4O4	CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(O)=O	NYVWCRXGMKGTQZ-MNOVXSKESA-N	Ac-hP-OH	N-ACETYL-D-HIS-L-PRO-OH		chebi:46761		pdb	1MCL;	;pmid	8346191;	;formula	C13H18N4O4
chebi:63314				coenzyme F420-6		C49H64N9O30P	N-(N-{O-[5-(8-hydroxy-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinolin-10-yl)-5-deoxy-L-ribityl-1-phospho]-(S)-lactyl}-gamma-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamyl)-L-glutamic acid	InChI=1S/C49H64N9O30P/c1-20(88-89(85,86)87-19-32(61)39(69)31(60)18-58-30-17-22(59)3-2-21(30)16-23-40(58)56-49(84)57-42(23)71)41(70)55-29(48(82)83)8-14-37(66)53-27(46(78)79)6-12-35(64)51-25(44(74)75)4-10-33(62)50-24(43(72)73)5-11-34(63)52-26(45(76)77)7-13-36(65)54-28(47(80)81)9-15-38(67)68/h2-3,16-17,20,24-29,31-32,39,59-61,69H,4-15,18-19H2,1H3,(H,50,62)(H,51,64)(H,52,63)(H,53,66)(H,54,65)(H,55,70)(H,67,68)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,85,86)(H,57,71,84)/t20-,24-,25-,26-,27-,28-,29-,31-,32+,39-/m0/s1	PHTFCJYSLWPLGC-RUNQWZMZSA-N	C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O	1290.04850		chebi:25676		pmid	18434308;	;formula	C49H64N9O30P
chebi:42629				(2R,4S)-N-\{(1R,2R)-4-[(1H-benzimidazol-2-ylmethyl)amino]-1-benzyl-2-hydroxy-4-oxobutyl\}-2-\{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl\}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide		[H]O[C@]([H])(C([H])([H])C(=O)N([H])C([H])([H])c1nc2c([H])c([H])c([H])c([H])c2n1[H])[C@]([H])(N([H])C(=O)[C@]1([H])N([H])[C@]([H])(SC1(C([H])([H])[H])C([H])([H])[H])[C@]([H])(N([H])C(=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C(=O)N([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	(2R,4S)-N-{(1R,2R)-4-[(1H-benzimidazol-2-ylmethyl)amino]-1-benzyl-2-hydroxy-4-oxobutyl}-2-{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (non-preferred name)	InChI=1S/C42H47N7O5S/c1-42(2)38(49-41(55-42)37(39(53)44-25-29-18-10-5-11-19-29)48-36(52)23-28-16-8-4-9-17-28)40(54)47-32(22-27-14-6-3-7-15-27)33(50)24-35(51)43-26-34-45-30-20-12-13-21-31(30)46-34/h3-21,32-33,37-38,41,49-50H,22-26H2,1-2H3,(H,43,51)(H,44,53)(H,45,46)(H,47,54)(H,48,52)/t32-,33-,37-,38+,41-/m1/s1	761.93276	2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID 3-[(1H-BENZIMIDAZOL-2-YLMETHYLCARBAMOYL)-1-BENZYL-2-HYDROXYPROPYL]-AMIDE	C42H47N7O5S	ZABIWLDXHYJWLT-QGNCIQMXSA-N		chebi:48875		pdbechem	G37;	;formula	C42H47N7O5S
chebi:5298				Genipin		C11H14O5	AZKVWQKMDGGDSV-BCMRRPTOSA-N	226.226	Genipin	InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1	COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1CC=C2CO				cas	6902-77-8;	;kegg	C09780;	;knapsack	C00000321;	;formula	C11H14O5
chebi:87547				S-octyl ethanethioate		CCCCCCCCSC(C)=O	S-octyl thioacetate	C10H20OS	InChI=1S/C10H20OS/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3	thioacetic acid S-octyl ester	S-octyl ethanethioate	1-acetylthiooctane	NQMNVUDCUZKJRL-UHFFFAOYSA-N	188.33000		chebi:52477		reaxys	1754773;	;formula	C10H20OS
chebi:132607				mono(2-ethyl-5-hydroxyhexyl) phthalate		phthalic acid mono(2-ethyl-5-hydroxyhexyl) ester	RYPQSGURZSTFSX-UHFFFAOYSA-N	InChI=1S/C16H22O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,11-12,17H,3,8-10H2,1-2H3,(H,18,19)	C16H22O5	294.343	1,2-Benzenedicarboxylic acid, mono(2-ethyl-5-hydroxyhexyl) ester	C1(=CC=CC=C1C(=O)OCC(CC)CCC(C)O)C(=O)O	Mono(2-ethyl-5-hydroxyhexyl) 1,2-benzenedicarboxylate	2-{[(2-ethyl-5-hydroxyhexyl)oxy]carbonyl}benzoic acid		chebi:132610		cas	40321-99-1;	;reaxys	9208635;	;formula	C16H22O5;	;pmid	26766535	26987946	26545148	27372718	27208644	26608625
chebi:28995		chebi:19348		2,4-dichlorobenzoate		2,4-dichlorobenzoate	[O-]C(=O)c1ccc(Cl)cc1Cl	190.00292	InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)/p-1	ATCRIUVQKHMXSH-UHFFFAOYSA-M	C7H3Cl2O2		chebi:23133		beilstein	4135889;	;um-bbd_compid	c0188;	;gmelin	329290;	;reaxys	4135889;	;formula	C7H3Cl2O2
chebi:94923				1-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-fluorophenyl)urea		OZYYCECXSZQYIA-ANSQWYIGSA-N	InChI=1S/C29H32ClFN4O6S/c1-18-15-35(19(2)17-36)28(37)24-5-4-6-25(33-29(38)32-22-11-9-21(31)10-12-22)27(24)41-26(18)16-34(3)42(39,40)23-13-7-20(30)8-14-23/h4-14,18-19,26,36H,15-17H2,1-3H3,(H2,32,33,38)/t18-,19+,26-/m0/s1	619.106	C29H32ClFN4O6S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO		chebi:35358		lincs	LSM-6142;	;formula	C29H32ClFN4O6S
chebi:80390				(-)-Medicocarpin		COc1ccc2[C@@H]3COc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4[C@@H]3Oc2c1	InChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3/t14-,17+,18+,19-,20+,21-,22+/m0/s1	432.42060	Medicarpin 3-O-glucoside	PVEMGMOWXQUWRD-NJAOXFEXSA-N	C22H24O9		chebi:26377		kegg	C16223;	;knapsack	C00010183;	;formula	C22H24O9
chebi:104490				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C21H35N3O5S	InChI=1S/C21H35N3O5S/c1-7-10-24-12-15(2)20(28-5)13-23(4)21(25)18-11-17(22-30(6,26)27)8-9-19(18)29-14-16(24)3/h8-9,11,15-16,20,22H,7,10,12-14H2,1-6H3/t15-,16+,20-/m1/s1	441.587	CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C	GJWLNKOJEVXCCA-GQIGUUNPSA-N		chebi:24995		lincs	LSM-15854;	;formula	C21H35N3O5S
chebi:58587		chebi:59508		gibberellin A19(2-)		C20H24O6	VNCQCPQAMDQEBY-YTJHIPEWSA-L	4a-formyl-7alpha-hydroxy-1-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylate	gibberellin A19	360.40100	(1S,2S,3S,4R,8R,9R,12S)-8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylate	InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14+,17+,18+,19-,20-/m0/s1	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C([O-])=O		chebi:59139		formula	C20H24O6
chebi:123734				1-cyclohexyl-3-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C24H38N4O4	446.584	InChI=1S/C24H38N4O4/c1-16-13-28(17(2)15-29)23(30)20-12-19(10-11-21(20)32-22(16)14-27(3)4)26-24(31)25-18-8-6-5-7-9-18/h10-12,16-18,22,29H,5-9,13-15H2,1-4H3,(H2,25,26,31)/t16-,17-,22-/m1/s1	VXFJIZOVTNBNAE-DRSNIGMVSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)C)[C@H](C)CO		chebi:35618		lincs	LSM-35176;	;formula	C24H38N4O4
chebi:77875				iminoaspartate(1-)		NMUOATVLLQEYHI-UHFFFAOYSA-M	[O-]C(=O)CC(=[NH2+])C([O-])=O	130.07940	InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)/p-1	iminosuccinate	C4H4NO4		chebi:35695		formula	C4H4NO4
chebi:9227				Spicatin		InChI=1S/C27H32O10/c1-6-16(10-28)25(31)33-11-17(7-2)26(32)36-19-9-27(12-34-27)22-18(35-15(5)29)8-13(3)20(22)23-21(19)14(4)24(30)37-23/h6-8,18-23,28H,4,9-12H2,1-3,5H3/b16-6+,17-7+/t18-,19-,20+,21-,22-,23-,27+/m1/s1	Spicatin	516.538	C\\C=C(/CO)C(=O)OC\\C(=C/C)C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@H](OC(C)=O)C=C(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	KECRQSRAHLUNQU-ILTWLPKVSA-N	C27H32O10		chebi:37667		cas	53142-46-4;	;kegg	C09551;	;knapsack	C00003368;	;formula	C27H32O10
chebi:52771				4-(4-diethylaminostyryl)-1-methylpyridinium iodide		394.29310	WIPKWLIHFGTFQV-UHFFFAOYSA-M	[I-].CCN(CC)c1ccc(cc1)\\C=C\\c1cc[n+](C)cc1	InChI=1S/C18H23N2.HI/c1-4-20(5-2)18-10-8-16(9-11-18)6-7-17-12-14-19(3)15-13-17;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1	C18H23IN2	4-{(E)-2-[4-(diethylamino)phenyl]ethenyl}-1-methylpyridinium iodide	4-(4-Diethylaminostyryl)-N-methylpyridinium iodide				beilstein	6101936;	;cas	105802-46-8;	;formula	C18H23IN2
chebi:118289				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-pyridinecarboxamide		C1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)C[C@@H]3C=C[C@H]([C@@H](O3)CO)NC(=O)C4=CC=NC=C4	443.495	InChI=1S/C26H25N3O4/c30-17-24-23(29-26(32)20-12-14-27-15-13-20)11-10-22(33-24)16-25(31)28-21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-15,22-24,30H,16-17H2,(H,28,31)(H,29,32)/t22-,23+,24-/m0/s1	C26H25N3O4	WWBREHKQUAGTED-VXNXHJTFSA-N				lincs	LSM-29738;	;formula	C26H25N3O4
chebi:129502				(2R)-2-[(4R,5R)-8-(1-cyclopentenyl)-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO	C26H35N3O4S	InChI=1S/C26H35N3O4S/c1-19-15-29(20(2)18-30)34(31,32)26-11-10-23(22-8-4-5-9-22)13-24(26)33-25(19)17-28(3)16-21-7-6-12-27-14-21/h6-8,10-14,19-20,25,30H,4-5,9,15-18H2,1-3H3/t19-,20-,25+/m1/s1	485.641	IHFFRSOEPCPNSF-FHAGJXEFSA-N		chebi:35618		lincs	LSM-41053;	;formula	C26H35N3O4S
chebi:108225				N-[[3-(hydroxymethyl)anilino]-sulfanylidenemethyl]-4-phenylbenzamide		C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC(=S)NC3=CC=CC(=C3)CO	JBJANFNKRULZHU-UHFFFAOYSA-N	362.447	C21H18N2O2S	InChI=1S/C21H18N2O2S/c24-14-15-5-4-8-19(13-15)22-21(26)23-20(25)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-13,24H,14H2,(H2,22,23,25,26)				lincs	LSM-19602;	;formula	C21H18N2O2S
chebi:1736				4'-Prenyloxyresveratrol		FEHGVKWVMWWVQZ-SNAWJCMRSA-N	InChI=1S/C19H20O4/c1-12(2)3-8-16-18(22)9-13(10-19(16)23)4-5-14-6-7-15(20)11-17(14)21/h3-7,9-11,20-23H,8H2,1-2H3/b5-4+	CC(C)=CCc1c(O)cc(\\C=C\\c2ccc(O)cc2O)cc1O	4'-Prenyloxyresveratrol	C19H20O4	312.360				cas	69065-16-3;	;kegg	C10283;	;knapsack	C00002900;	;formula	C19H20O4
chebi:104431				1-(4-methoxyphenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		470.562	InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-22-11-8-19(12-21(22)24(30)29(3)14-23(16)33-5)28-25(31)27-18-6-9-20(32-4)10-7-18/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17-,23+/m0/s1	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C	PJDHXRQRCWLMLV-HKARXFIJSA-N	C25H34N4O5		chebi:24995		lincs	LSM-15795;	;formula	C25H34N4O5
chebi:69942				(3S,3aS,6E,10E,12aR)-6,10,12a-trimethyl-3-(prop-1-en-2-yl)-3,3a,4,5,8,9,12,12a-octahydrocyclopenta[11]annulen-1(2H)-one		286.45160	InChI=1S/C20H30O/c1-14(2)17-13-19(21)20(5)12-11-16(4)8-6-7-15(3)9-10-18(17)20/h7,11,17-18H,1,6,8-10,12-13H2,2-5H3/b15-7+,16-11+/t17-,18+,20-/m1/s1	C20H30O	RNHJVFUOEQKJEA-CEEAILBXSA-N	[H][C@@]12CCC(C)=CCC\\C(C)=C\\C[C@@]1(C)C(=O)C[C@@H]2C(C)=C				pmid	21190330;	;formula	C20H30O
chebi:83912				N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine(3-)		C34H52N7O24P2	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)NCCCC[C@@H]([NH3+])C([O-])=O)C([O-])=O	1004.75830	N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl)-D-lysine	InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)36-10-5-4-6-17(35)31(51)52)37-29(50)15(2)61-27-23(38-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,44)(H,37,50)(H,38,43)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-3/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1	SZWLBLZDTAZJIG-PIRUYWTCSA-K		chebi:35693		metacyc	CPD-13018;	;formula	C34H52N7O24P2
chebi:119406				LSM-30855		C33H38N4O4	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C33H38N4O4/c1-22-18-37(23(2)20-38)32(39)31-30(27-16-10-11-17-28(27)36(31)4)26-15-9-8-12-24(26)21-41-29(22)19-35(3)33(40)34-25-13-6-5-7-14-25/h5-17,22-23,29,38H,18-21H2,1-4H3,(H,34,40)/t22-,23-,29+/m0/s1	554.680	HMXYYXXTDVGKHF-SBZVUBOMSA-N		chebi:46867		lincs	LSM-30855;	;formula	C33H38N4O4
chebi:25751				oxindole-3-acetic acid		oxindole-3-acetic acids		chebi:24803	chebi:38459		formula	
chebi:2934				avadharidine		Avadharidine	[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1NC(=O)CCC(N)=O	(20-ethyl-7,8-dihydroxy-1alpha,6beta,14alpha,16beta-tetramethoxyaconitan-4-yl)methyl 2-(4-amino-4-oxobutanamido)benzoate	685.80436	Aconitane-7,8-diol, 4-(((2-((4-amino-1,4-dioxobutyl)amino)benzoyl)oxy)methyl)-20-ethyl-1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16beta)-	C36H51N3O10	ZBALYAJAWGGUCX-OVHFASGNSA-N	InChI=1S/C36H51N3O10/c1-6-39-17-33(18-49-31(42)19-9-7-8-10-22(19)38-26(41)12-11-25(37)40)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)39)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H2,37,40)(H,38,41)/t20-,21-,23+,24+,27-,28+,29-,30-,32?,33+,34-,35+,36-/m1/s1		chebi:33308	chebi:35779		cas	509-16-0;	;kegg	C08661;	;knapsack	C00001617;	;pmid	541686;	;formula	C36H51N3O10
chebi:40172				2-[5-(benzylamino)-2-(methylsulfanyl)-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]acetamide		NSVPIISNZVMCCY-INIZCTEOSA-N	528.65254	2-[5-(benzylamino)-2-(methylsulfanyl)-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]acetamide	2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE	[H]\\N=C(/N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])n1c(SC([H])([H])[H])nc([H])c(N([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c1=O)C(=O)c1nc([H])c([H])s1	C23H28N8O3S2	InChI=1S/C23H28N8O3S2/c1-35-23-29-13-17(28-12-15-6-3-2-4-7-15)21(34)31(23)14-18(32)30-16(8-5-9-27-22(24)25)19(33)20-26-10-11-36-20/h2-4,6-7,10-11,13,16,28H,5,8-9,12,14H2,1H3,(H,30,32)(H4,24,25,27)/t16-/m0/s1				pdbechem	632;	;formula	C23H28N8O3S2
chebi:17234		chebi:33929	chebi:14313	chebi:24277	chebi:5418		glucose		glucose	180.15588	Glukose	DL-glucose	C6H12O6	Glucose	gluco-hexose	Glc		chebi:33917		wikipedia	Glucose;	;cas	50-99-7;	;kegg	C00293;	;formula	C6H12O6
chebi:68737				chaetoglobosin R		(3S,3aR,4S,5S,6S,6aR,7E,10S,11E,13R,15E,17aR)-5,6,13-trihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-2,3,3a,4,5,6,6a,9,10,13-decahydro-1H-cyclotrideca[d]isoindole-1,14,17-trione	InChI=1S/C32H38N2O6/c1-17-8-7-10-22-29(38)31(4,40)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(39)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37-38,40H,8,15H2,1-4H3,(H,34,39)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31-,32+/m0/s1	C32H38N2O6	546.65390	C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\\C=C\\C[C@H](C)\\C=C(C)\\[C@@H](O)C(=O)\\C=C\\C2=O)[C@H](O)[C@@]1(C)O	GXXPQGPTEVHUTJ-NOQRJRBPSA-N				chemspider	9367106;	;pmid	15497948;	;formula	C32H38N2O6;	;reaxys	10509030
chebi:58687				pheophorbide a(2-)		InChI=1S/C35H35N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,36,39H,1,9-11H2,2-7H3,(H,40,41)/q-1/p-1/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-/m0/s1	C35H34N4O5	pheophorbide a	CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[c-](C(=O)OC)c(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C	590.66830	3-[(3S,4S)-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbin-21-id-3-yl]propanoate	UXWYEAZHZLZDGM-ZVEVZSNKSA-M				formula	C35H34N4O5
chebi:90784				aurachin B(1-)		378.528	InChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-23-22-14-6-7-15-24(22)26(28)21(5)25(23)27/h6-7,10,12,14-16,27H,8-9,11,13,17H2,1-5H3/p-1/b19-12+,20-16+	aurachin B	2-methyl-1-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1lambda(5)-quinolin-3-olate	C1=CC2=C(C=C1)[N+](=C(C(=C2C/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)[O-])C)[O-]	ZNSLRZHNFFXDSE-YEFHWUCQSA-M	C25H32NO2				metacyc	CPD-15910;	;formula	C25H32NO2;	;pmid	22907798
chebi:66331				xanthohumol		(2E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one	COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)\\C=C\\c1ccc(O)cc1	2',4,4'-trihydroxy-6'-methoxy-3'-prenylchalcone	InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+	ORXQGKIUCDPEAJ-YRNVUSSQSA-N	C21H22O5	354.39640		chebi:23086	chebi:35618		wikipedia	Xanthohumol;	;kegg	C16417;	;hmdb	HMDB37479;	;formula	C21H22O5;	;lipid_maps_instance	LMPK12120294;	;cas	6754-58-1;	;patent	EP2579862	WO2009126320;	;reaxys	2226282;	;pmid	15723722	22111577	14670594	15550272	19634869	15679315;	;knapsack	C00007099;	;metacyc	CPD-7119
chebi:132302				(8S,9R)-EET		(5Z)-7-{(2S,3R)-3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoic acid	C20H32O3	(8S,9R)-epoxy-(5Z,11Z,14Z)-eicosatrienoic acid	C(CCC)C/C=C\\C/C=C\\C[C@@H]1[C@H](C/C=C\\CCCC(O)=O)O1	DBWQSCSXHFNTMO-ZZMPYBMWSA-N	InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-/t18-,19+/m1/s1	(8S,9R)-epoxy-(5Z,11Z,14Z)-icosatrienoic acid	8S,9R-epoxy-5Z,11Z,14Z-eicosatrienoic acid	8S,9R-EpETrE	(8S,9R)-EpETrE	320.467	8S,9R-EET	8(S),9(R)-EET		chebi:34490		lipid_maps_instance	LMFA03080019;	;pmid	20158473	7738183	1928373	20972997	8447831	7840649;	;formula	C20H32O3;	;reaxys	4697202
chebi:125404				(1S,5R,7S)-3-[(3,4-dihydroxyphenyl)-oxomethyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2S)-5-methyl-2-(1-methylethenyl)hex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione		C38H50O6	InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,31,39-40H,7,13,15,18,20-21H2,1-6,8-10H3/t27-,28-,31?,37-,38+/m0/s1	602.801	CC(=CC[C@H]1C[C@]2(C(=O)C(C(=O)[C@](C2=O)(C1(C)C)CC=C(C)C)C(=O)C3=CC(=C(C=C3)O)O)C[C@H](CC=C(C)C)C(=C)C)C	YESGFVCPMZHDNK-NVCNTAHISA-N		chebi:76224		lincs	LSM-36889;	;formula	C38H50O6
chebi:112285				N-[(3-nitrophenyl)methylideneamino]-4-oxo-1H-quinazoline-2-carboxamide		InChI=1S/C16H11N5O4/c22-15-12-6-1-2-7-13(12)18-14(19-15)16(23)20-17-9-10-4-3-5-11(8-10)21(24)25/h1-9H,(H,20,23)(H,18,19,22)	C1=CC=C2C(=C1)C(=O)N=C(N2)C(=O)NN=CC3=CC(=CC=C3)[N+](=O)[O-]	337.290	C16H11N5O4	IFPCDJLGQZGKKE-UHFFFAOYSA-N				lincs	LSM-23697;	;formula	C16H11N5O4
chebi:64717				sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		LLCSXHMJULHSJN-OLQVQODUSA-M	glycerophosphoglycerol	C6H14O8P	sn-glycero-3-phosphonato-(1'-sn-glycerol)	OC[C@H](O)COP([O-])(=O)OC[C@H](O)CO	InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/p-1/t5-,6+	(2R)-2,3-dihydroxypropyl (2S)-2,3-dihydroxypropyl phosphate	sn-glycero-3-phospho-(1'-sn-glycerol)	245.14430		chebi:61933		formula	C6H14O8P
chebi:92395				7-amino-4-chloro-3-methoxy-2-benzopyran-1-one		C10H8ClNO3	AMDGKLWVCUXONP-UHFFFAOYSA-N	225.629	InChI=1S/C10H8ClNO3/c1-14-10-8(11)6-3-2-5(12)4-7(6)9(13)15-10/h2-4H,12H2,1H3	COC1=C(C2=C(C=C(C=C2)N)C(=O)O1)Cl		chebi:38758		lincs	LSM-2489;	;formula	C10H8ClNO3
chebi:91800				N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-6-oxo-1H-pyridine-2-carboxamide		C1CC(C2=C(C1)N(N=C2)C3=C(C=C(C=C3)F)F)NC(=O)C4=CC=CC(=O)N4	370.353	C19H16F2N4O2	HAONMKBGCRQXQR-UHFFFAOYSA-N	InChI=1S/C19H16F2N4O2/c20-11-7-8-17(13(21)9-11)25-16-5-1-3-14(12(16)10-22-25)24-19(27)15-4-2-6-18(26)23-15/h2,4,6-10,14H,1,3,5H2,(H,23,26)(H,24,27)				lincs	LSM-1698;	;formula	C19H16F2N4O2
chebi:101719				N-[(1S,3S,4aR,9aS)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C26H31N3O5	CCIDSNZUNACLPU-PYTYSOFPSA-N	465.542	C1CCC(CC1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	InChI=1S/C26H31N3O5/c30-15-23-25-21(12-19(33-23)13-24(31)28-17-6-2-1-3-7-17)20-11-18(8-9-22(20)34-25)29-26(32)16-5-4-10-27-14-16/h4-5,8-11,14,17,19,21,23,25,30H,1-3,6-7,12-13,15H2,(H,28,31)(H,29,32)/t19-,21+,23-,25-/m0/s1				lincs	LSM-13081;	;formula	C26H31N3O5
chebi:96960				4-fluoro-N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO	InChI=1S/C22H32FN5O5S/c1-16-12-27(17(2)14-29)22(30)5-4-10-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,11,16-17,21,29H,4-5,10,12-15H2,1-3H3/t16-,17-,21-/m1/s1	C22H32FN5O5S	497.585	OOPGLCWBUZVAMU-CBGDNZLLSA-N		chebi:24995		lincs	LSM-8339;	;formula	C22H32FN5O5S
chebi:30314				(R)-lipoic acid		R-LA	(+)-alpha-Lipoic acid	Lipoic acid	Thioctic acid	OC(=O)CCCC[C@@H]1CCSS1	C8H14O2S2	InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1	AGBQKNBQESQNJD-SSDOTTSWSA-N	alpha-Lipoic acid	RLA	Thioctic acid d-form	(R)-(+)-lipoic acid	5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid	(R)-6,8-thioctic acid	206.32600	(R)-(+)-Lipoate	(R)-1,2-Dithiolane-3-pentanoic acid	(R)-1,2-dithiolane-3-valeric acid	R-(+)-Lipoic acid		chebi:59643	chebi:16494	chebi:48847		wikipedia	Lipoic_acid;	;beilstein	81851;	;kegg	C00725	C16241;	;hmdb	HMDB01451;	;come	MOL000161;	;formula	C8H14O2S2;	;lipid_maps_instance	LMFA01130001;	;cas	1200-22-2	62-46-4;	;metacyc	LIPOIC-ACID;	;knapsack	C00000754;	;pmid	10218658	14991456	9252495	15157071
chebi:110512				N-[(1S,3S,4aR,9aS)-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		468.518	InChI=1S/C26H29FN2O5/c27-21-4-2-1-3-16(21)13-28-24(31)12-18-11-20-19-10-17(29-25(32)9-15-5-6-15)7-8-22(19)34-26(20)23(14-30)33-18/h1-4,7-8,10,15,18,20,23,26,30H,5-6,9,11-14H2,(H,28,31)(H,29,32)/t18-,20+,23-,26-/m0/s1	RQLOITHXBXVBKT-PLDOSFOGSA-N	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=C5F	C26H29FN2O5				lincs	LSM-21959;	;formula	C26H29FN2O5
chebi:98630				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		InChI=1S/C28H34N2O6/c1-17(18-5-3-2-4-6-18)29-26(32)15-21-14-23-22-13-20(30-28(33)19-9-11-34-12-10-19)7-8-24(22)36-27(23)25(16-31)35-21/h2-8,13,17,19,21,23,25,27,31H,9-12,14-16H2,1H3,(H,29,32)(H,30,33)/t17-,21-,23-,25+,27+/m1/s1	ISBRQPNQXSURAN-QURKWHOCSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	C28H34N2O6	494.580				lincs	LSM-10009;	;formula	C28H34N2O6
chebi:92390				5-chloro-4-(4-methoxyphenoxy)-2-(3-methyl-4-propan-2-ylphenyl)-3-pyridazinone		CC1=C(C=CC(=C1)N2C(=O)C(=C(C=N2)Cl)OC3=CC=C(C=C3)OC)C(C)C	384.857	C21H21ClN2O3	FFXHAANGHHWSSY-UHFFFAOYSA-N	InChI=1S/C21H21ClN2O3/c1-13(2)18-10-5-15(11-14(18)3)24-21(25)20(19(22)12-23-24)27-17-8-6-16(26-4)7-9-17/h5-13H,1-4H3		chebi:35618		lincs	LSM-2483;	;formula	C21H21ClN2O3
chebi:92121				3-ethyl-6-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]-1H-pyrimidine-2,4-dione		IZYXPUPYCMHZMZ-UHFFFAOYSA-N	InChI=1S/C17H19F3N4O2/c1-2-24-15(25)11-14(21-16(24)26)23-8-6-22(7-9-23)13-5-3-4-12(10-13)17(18,19)20/h3-5,10-11H,2,6-9H2,1H3,(H,21,26)	C17H19F3N4O2	CCN1C(=O)C=C(NC1=O)N2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F	368.354				lincs	LSM-2123;	;formula	C17H19F3N4O2
chebi:26963				thioglycerate		thioglycerate		chebi:26964		
chebi:102628				2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		458.529	C23H26N2O6S	InChI=1S/C23H26N2O6S/c1-25-18-7-6-15(11-22(27)29-2)31-20(18)13-30-19-8-5-14(10-17(19)23(25)28)24-21(26)12-16-4-3-9-32-16/h3-5,8-10,15,18,20H,6-7,11-13H2,1-2H3,(H,24,26)/t15-,18+,20-/m0/s1	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)OC	VIAXYKVUXVILCJ-CVAIRZPRSA-N				lincs	LSM-13975;	;formula	C23H26N2O6S
chebi:38907				methyl cyanate		MeOCN	InChI=1S/C2H3NO/c1-4-2-3/h1H3	methyl cyanate	C2H3NO	COC#N	JYQQWQJCEUMXQZ-UHFFFAOYSA-N	methylcyanate	Methylcyanat	57.05136				cas	1768-34-9;	;beilstein	1900736;	;gmelin	2431261;	;formula	C2H3NO
chebi:60787				(S)-timolol hemihydrate		timolol.0.5H2O	InChI=1S/2C13H24N4O3S.H2O/c2*1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;/h2*10,14,18H,4-9H2,1-3H3;1H2/t2*10-;/m00./s1	O.CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol--water (2/1)	TWBNMYSKRDRHAT-RCWTXCDDSA-N	timolol hemihydrate	650.85500	C26H50N8O7S2	Betimol	timolol				cas	91524-16-2;	;kegg	D00378;	;reaxys	6358559;	;formula	C26H50N8O7S2
chebi:74051				His-His		SGCGMORCWLEJNZ-UWVGGRQHSA-N	292.294	L-His-L-His	histidylhistidine	HH	Histidinyl-Histidine	L-histidyl-L-histidine	N[C@H](C(=O)N[C@H](C(=O)O)CC=1N=CNC1)CC=2N=CNC2	N'alpha-Histidylhistidine	InChI=1S/C12H16N6O3/c13-9(1-7-3-14-5-16-7)11(19)18-10(12(20)21)2-8-4-15-6-17-8/h3-6,9-10H,1-2,13H2,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t9-,10-/m0/s1	H-His-His-OH	C12H16N6O3	H-L-His-L-His-OH		chebi:46761		cas	306-14-9;	;hmdb	HMDB28887;	;reaxys	94425;	;formula	C12H16N6O3
chebi:85615				2-bromo-1-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone		NSC 159628	397.28300	InChI=1S/C17H17BrO4S/c1-12-3-9-15(10-4-12)23(20,21)11-16(18)17(19)13-5-7-14(22-2)8-6-13/h3-10,16H,11H2,1-2H3	2-bromo-1-(4-methoxyphenyl)-3-(4-methylbenzene-1-sulfonyl)propan-1-one	COc1ccc(cc1)C(=O)C(Br)CS(=O)(=O)c1ccc(C)cc1	C17H17BrO4S	MJUHOZYYOLAOCJ-UHFFFAOYSA-N		chebi:51843	chebi:25235		reaxys	6231307;	;formula	C17H17BrO4S;	;pmid	18204818
chebi:127264				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide		724.833	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	CBAAPWVHONFTKW-QARNLMGBSA-N	C35H47F3N4O7S	InChI=1S/C35H47F3N4O7S/c1-22-18-42(23(2)21-43)34(44)30-17-29(40-50(45,46)33-25(4)39-49-26(33)5)14-15-31(30)48-24(3)9-7-8-16-47-32(22)20-41(6)19-27-10-12-28(13-11-27)35(36,37)38/h10-15,17,22-24,32,40,43H,7-9,16,18-21H2,1-6H3/t22-,23-,24+,32+/m0/s1		chebi:24995		lincs	LSM-38824;	;formula	C35H47F3N4O7S
chebi:96593				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		430.545	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	InChI=1S/C22H34N6O3/c1-17-12-27(18(2)15-29)22(30)5-4-10-28-20(11-24-25-28)16-31-21(17)14-26(3)13-19-6-8-23-9-7-19/h6-9,11,17-18,21,29H,4-5,10,12-16H2,1-3H3/t17-,18-,21-/m1/s1	C22H34N6O3	NJZPXWDDBMYIMJ-DBXWQHBBSA-N		chebi:24995		lincs	LSM-7972;	;formula	C22H34N6O3
chebi:65693				cumingianoside E		C40H64O11	3-O-acetyl-3alpha,7alpha,23-trihydroxy-24,25-epoxy-l4,18-cycloapoeuphanyl 7-O-beta-D-(6'-O-acetyl)glucopyranoside	BWLUFHQYKRKBLP-VAEWVCEVSA-N	720.92960	(3alpha,7alpha,17alpha,20S,23R,24S)-7-[(6-O-acetyl-beta-D-glucopyranosyl)oxy]-23-hydroxy-24,25-epoxy-13,30-cyclodammaran-3-yl acetate	InChI=1S/C40H64O11/c1-20(16-24(43)33-36(6,7)51-33)23-10-15-40-19-39(23,40)14-11-26-37(8)13-12-28(48-22(3)42)35(4,5)27(37)17-29(38(26,40)9)50-34-32(46)31(45)30(44)25(49-34)18-47-21(2)41/h20,23-34,43-46H,10-19H2,1-9H3/t20-,23-,24+,25+,26+,27-,28+,29+,30+,31-,32+,33-,34-,37+,38-,39+,40+/m0/s1	[H][C@]1(C[C@@]2([H])C(C)(C)[C@@H](CC[C@]2(C)[C@@]2([H])CC[C@]34C[C@]3(CC[C@@]4([H])[C@@H](C)C[C@@H](O)[C@]3([H])OC3(C)C)[C@]12C)OC(C)=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O		chebi:35681	chebi:32955	chebi:47622	chebi:22798		chemspider	8254125;	;pmid	9392879	7623027;	;formula	C40H64O11;	;reaxys	5843837
chebi:85014				2,5-hexanedione		CC(=O)CCC(C)=O	2,5-Diketohexane	InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3	NSC 7621	hexane-2,5-dione	alpha,beta-diacetylethane	2,5-Hexadione	1,2-Diacetylethane	acetonylacetone	114.14240	alpha,beta-Diacetylethane	Acetonyl acetone	C6H10O2	CH3COCH2CH2COCH3	OJVAMHKKJGICOG-UHFFFAOYSA-N		chebi:51867	chebi:46640		wikipedia	Hexane-2\,5-dione;	;formula	C6H10O2;	;cas	110-13-4;	;reaxys	506525;	;metacyc	CPD-15521;	;pmid	25549948	24634916	1781736
chebi:133507				beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-R		382.341	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-R	[C@@H]1([C@@H]([C@H]([C@H](O[C@@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O)O)CO)[C@H](O1)CO)O)NC(C)=O)O*	C14H24NO11R				metacyc	B-Gal-14-NacGlc-R;	;formula	C14H24NO11R;	;pmid	804484	2118655
chebi:123559				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]propanamide		362.421	C19H26N2O5	XXVQYUMJVNBNLA-YESZJQIVSA-N	CCC(=O)N[C@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NCC2=CC=C(C=C2)OC	InChI=1S/C19H26N2O5/c1-3-18(23)21-16-9-8-15(26-17(16)12-22)10-19(24)20-11-13-4-6-14(25-2)7-5-13/h4-9,15-17,22H,3,10-12H2,1-2H3,(H,20,24)(H,21,23)/t15-,16-,17+/m0/s1		chebi:51683		lincs	LSM-35001;	;formula	C19H26N2O5
chebi:110244				2-[(1R,3S,4aS,9aR)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C20H21NO7S	419.450	C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=CC=C4)CO)CC(=O)O	InChI=1S/C20H21NO7S/c22-11-18-20-16(9-13(27-18)10-19(23)24)15-8-12(6-7-17(15)28-20)21-29(25,26)14-4-2-1-3-5-14/h1-8,13,16,18,20-22H,9-11H2,(H,23,24)/t13-,16-,18+,20+/m0/s1	YMVYEFVBAYOYFR-XGJBHWFVSA-N		chebi:35358		lincs	LSM-21693;	;formula	C20H21NO7S
chebi:100216				(3S,6aS,8S,10aS)-N-(3-chlorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C26H32ClN3O5	QYSMODXJNCJWNA-DROZZWDISA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)NC4=CC(=CC=C4)Cl)O	502.003	InChI=1S/C26H32ClN3O5/c1-17(18-6-3-2-4-7-18)28-25(32)13-22-10-11-23-24(35-22)16-34-15-21(31)14-30(23)26(33)29-20-9-5-8-19(27)12-20/h2-9,12,17,21-24,31H,10-11,13-16H2,1H3,(H,28,32)(H,29,33)/t17-,21-,22-,23-,24+/m0/s1				lincs	LSM-11593;	;formula	C26H32ClN3O5
chebi:18023		chebi:15090	chebi:26691	chebi:9167		sirohydrochlorin		InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1	862.83180	sirohydrochlorin	C42H46N4O16	KWIZRXMMFRBUML-AHGFGAHVSA-N	(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrapropionic acid	C[C@]1(CC(O)=O)[C@H](CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O	Sirohydrochlorin				cas	65207-12-7;	;kegg	C05778;	;knapsack	C00007315;	;formula	C42H46N4O16
chebi:92955				LSM-3212		FFKOKIOJYNDYIL-SFHVURJKSA-N	CC1(C2=C(C[C@@H]3N1C(=O)N(C3=O)CC4=CC=C(C=C4)F)C5=CC=CC=C5N2)C	C22H20FN3O2	377.412	InChI=1S/C22H20FN3O2/c1-22(2)19-16(15-5-3-4-6-17(15)24-19)11-18-20(27)25(21(28)26(18)22)12-13-7-9-14(23)10-8-13/h3-10,18,24H,11-12H2,1-2H3/t18-/m0/s1				lincs	LSM-3212;	;formula	C22H20FN3O2
chebi:88060				ganglioside GP1(5-)				chebi:79346		formula	
chebi:110026				1-[[(4R,5S)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		CCCNC(=O)N(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CCCC3)[C@@H](C)CO)C	C24H37N3O5S	479.635	InChI=1S/C24H37N3O5S/c1-5-12-25-24(29)26(4)15-22-17(2)14-27(18(3)16-28)33(30,31)23-11-10-20(13-21(23)32-22)19-8-6-7-9-19/h8,10-11,13,17-18,22,28H,5-7,9,12,14-16H2,1-4H3,(H,25,29)/t17-,18+,22-/m1/s1	UDSHYHUEGCAODY-KGVIQGDOSA-N		chebi:35618		lincs	LSM-21453;	;formula	C24H37N3O5S
chebi:88964				Butyl 2-methylbutanoate		butyl 2-methylbutanoate	alpha-Butyl 2-methylbutylate	N-Butyl-2-methylbutyrate	158.238	InChI=1S/C9H18O2/c1-4-6-7-11-9(10)8(3)5-2/h8H,4-7H2,1-3H3	OTKQNSSMCDLVQV-UHFFFAOYSA-N	C9H18O2	N-Butyl 2-methylbutyrate	Butyl 2-methylbutyrate	Butyric acid, 2-methyl-, butyl ester	CCCCOC(C(C)CC)=O	N-Butyl 2-methyl butyrate	FEMA 3393	BUTYL-2-METHYLBUTYRATE	Butanoic acid, 2-methyl-, butyl ester		chebi:35748		cas	15706-73-7;	;hmdb	HMDB39216;	;pmid	23454028;	;formula	C9H18O2
chebi:111684				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		606.634	InChI=1S/C30H37F3N4O6/c1-18-15-37(19(2)17-38)28(40)23-5-4-6-24(35-27(39)20-11-13-42-14-12-20)26(23)43-25(18)16-36(3)29(41)34-22-9-7-21(8-10-22)30(31,32)33/h4-10,18-20,25,38H,11-17H2,1-3H3,(H,34,41)(H,35,39)/t18-,19+,25-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	TZPMNVZBAPWBQT-HHJKRLRDSA-N	C30H37F3N4O6				lincs	LSM-23098;	;formula	C30H37F3N4O6
chebi:61690				(+)-alpha-barbatene		204.35110	RMKQBFUAKZOVPQ-APIJFGDWSA-N	(+)-alpha-barbatene	(3aR,4R,8R,8aS)-3a,4,7,8a-tetramethyl-1,2,3,3a,4,5,8,8a-octahydro-4,8-methanoazulene	InChI=1S/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h6,12H,5,7-10H2,1-4H3/t12-,13-,14+,15-/m1/s1	[H][C@@]12C[C@@](C)(CC=C1C)[C@@]1(C)CCC[C@@]21C	C15H24				metacyc	CPD-8235;	;pmid	15965019	15918888;	;formula	C15H24;	;reaxys	4378271
chebi:103006				(3R,6aR,8S,10aR)-3-hydroxy-N-(2-methoxyphenyl)-8-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		PLPDORRRKBPITR-IMBSVQIASA-N	COC1=CC=CC=C1NC(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)N4CCC(CC4)CC5=CC=CC=C5)O	C31H41N3O6	InChI=1S/C31H41N3O6/c1-38-28-10-6-5-9-26(28)32-31(37)34-19-24(35)20-39-21-29-27(34)12-11-25(40-29)18-30(36)33-15-13-23(14-16-33)17-22-7-3-2-4-8-22/h2-10,23-25,27,29,35H,11-21H2,1H3,(H,32,37)/t24-,25+,27-,29+/m1/s1	551.675				lincs	LSM-14352;	;formula	C31H41N3O6
chebi:34150				12-Nitro-9Z,12Z-octadecadienoic acid		CCCCC\\C=C(/C\\C=C/CCCCCCCC(O)=O)[N+]([O-])=O	12-Nitro-9Z,12Z-octadecadienoate	(9Z,12E)-12-Nitrooctadeca-9,12-dienoic acid	InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+	325.444	C18H31NO4	(9Z,12Z)-12-Nitrooctadeca-9,12-dienoic acid	12-Nitro-9-cis,12-cis-octadecadienoic acid	ZYFTUIURWQWFKQ-QIAGQCQHSA-N	12-Nitro-9Z,12Z-octadecadienoic acid				pdbechem	LNB;	;kegg	C13958;	;formula	C18H31NO4
chebi:87975				(2R)-2-[(1R)-1-hydroxy-20-\{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl\}icosyl]hexacosanoate		ZMMGYWGPGHSXNF-KBJIXYQNSA-M	(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate	C82H159O3	C82 alpha-mycolate (C56/C26)	C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCCC	InChI=1S/C82H160O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-30-34-38-42-46-54-60-66-72-80(82(84)85)81(83)73-67-61-55-47-43-39-35-31-27-29-33-37-41-45-51-57-63-69-77-75-79(77)71-65-59-53-49-48-52-58-64-70-78-74-76(78)68-62-56-50-44-40-36-32-28-22-20-18-16-14-12-10-8-6-4-2/h76-81,83H,3-75H2,1-2H3,(H,84,85)/p-1/t76?,77?,78?,79?,80-,81-/m1/s1	1193.141	C82 alpha-mycolate (l=19, m=10, n=19, p=23)		chebi:59835	chebi:87903		pmid	97292;	;formula	C82H159O3
chebi:70451				polygalacin D3		C63H102O32	1371.46480	XSAOFMYGGAPKOT-MATWVVGWSA-N	[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@]([H])(O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O	InChI=1S/C63H102O32/c1-24-45(91-51-44(80)46(29(69)19-84-51)92-55-48(81)62(83,22-66)23-87-55)40(76)43(79)52(88-24)93-47-35(71)28(68)18-85-54(47)95-56(82)63-13-12-57(2,3)14-26(63)25-8-9-33-58(4)15-27(67)49(59(5,21-65)32(58)10-11-60(33,6)61(25,7)16-34(63)70)94-53-42(78)39(75)37(73)31(90-53)20-86-50-41(77)38(74)36(72)30(17-64)89-50/h8,24,26-55,64-81,83H,9-23H2,1-7H3/t24-,26-,27-,28-,29+,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47+,48-,49-,50+,51-,52-,53-,54-,55-,58-,59-,60+,61+,62+,63+/m0/s1	platycoside G3				chemspider	9380707;	;pmid	20939516;	;formula	C63H102O32
chebi:55353				(2E)-but-2-ene-1,2,3-tricarboxylic acid		C7H8O6	NUZLRKBHOBPTQV-ONEGZZNKSA-N	2-methyl-trans-aconitic acid	trans-2-methylaconitic acid	C\\C(C(O)=O)=C(\\CC(O)=O)C(O)=O	InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3+	(2E)-but-2-ene-1,2,3-tricarboxylic acid	188.13480		chebi:27093		beilstein	2416239;	;pmid	14702315;	;formula	C7H8O6
chebi:119395				LSM-30844		C30H35N3O4	501.618	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO	InChI=1S/C30H35N3O4/c1-21-17-33(22(2)19-34)29(35)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-37-28(21)18-32(3)30(36)31-24-12-5-4-6-13-24/h4-16,21-22,28,34H,17-20H2,1-3H3,(H,31,36)/t21-,22+,28+/m0/s1	ZZJDSLIFIRXZTN-PFPZSTESSA-N				lincs	LSM-30844;	;formula	C30H35N3O4
chebi:99988				(3S,6aR,8R,10aR)-3-hydroxy-N-(2-methoxyphenyl)-8-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		COC1=CC=CC=C1NC(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)N4CCC(CC4)CC5=CC=CC=C5)O	PLPDORRRKBPITR-RCZLLDMCSA-N	C31H41N3O6	InChI=1S/C31H41N3O6/c1-38-28-10-6-5-9-26(28)32-31(37)34-19-24(35)20-39-21-29-27(34)12-11-25(40-29)18-30(36)33-15-13-23(14-16-33)17-22-7-3-2-4-8-22/h2-10,23-25,27,29,35H,11-21H2,1H3,(H,32,37)/t24-,25+,27+,29-/m0/s1	551.675				lincs	LSM-11367;	;formula	C31H41N3O6
chebi:38589				hexafluorobenzene		C6F6	186.05462	hexafluorobenzene	perfluorobenzene	Fc1c(F)c(F)c(F)c(F)c1F	1,2,3,4,5,6-hexafluorobenzene	InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9	Hexafluorbenzol	ZQBFAOFFOQMSGJ-UHFFFAOYSA-N				cas	392-56-3;	;beilstein	1683438;	;gmelin	101976;	;formula	C6F6
chebi:102910				(2S,3S,3aR,9bR)-N-cyclobutyl-3-(hydroxymethyl)-6-oxo-1-(2-phenylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		407.506	TURNTDXZFQQILD-LBVMUVSTSA-N	C24H29N3O3	InChI=1S/C24H29N3O3/c28-15-19-18-14-27-20(10-5-11-21(27)29)22(18)26(13-12-16-6-2-1-3-7-16)23(19)24(30)25-17-8-4-9-17/h1-3,5-7,10-11,17-19,22-23,28H,4,8-9,12-15H2,(H,25,30)/t18-,19-,22+,23-/m0/s1	C1CC(C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@@H]3N2CCC5=CC=CC=C5)CO		chebi:22475		lincs	LSM-14256;	;formula	C24H29N3O3
chebi:93625				4-(4-bromophenyl)-2-(1-piperazinyl)thiazole		InChI=1S/C13H14BrN3S/c14-11-3-1-10(2-4-11)12-9-18-13(16-12)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2	ADCDIRVZZGACQB-UHFFFAOYSA-N	324.240	C1CN(CCN1)C2=NC(=CS2)C3=CC=C(C=C3)Br	C13H14BrN3S				lincs	LSM-4089;	;formula	C13H14BrN3S
chebi:17713		chebi:14068	chebi:40419	chebi:40499	chebi:41815	chebi:40505	chebi:19236	chebi:40544	chebi:10490	chebi:40607	chebi:41864		dAMP		2'-Deoxyadenosine 5'-monophosphate	2'-DEOXYADENOSINE-5'-MONOPHOSPHATE	2'-deoxyadenosine 5'-(dihydrogen phosphate)	deoxyadenosine 5'-monophosphate	2'-deoxy-AMP	331.22202	2'-deoxyadenosine 5'-monophosphate	2'-deoxyadenosine monophosphate	2'-deoxyadenylic acid	2'-deoxy-5'-adenosine monophosphate	Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1	C10H14N5O6P	2'-dAMP	Deoxyadenylic acid	deoxy-AMP	Deoxyadenosine monophosphate	dAMP	deoxy-5'-adenylic acid	2'-deoxy-5'-adenylic acid	KHWCHTKSEGGWEX-RRKCRQDMSA-N	deoxyadenosine 5'-phosphate	InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1	2'-Deoxyadenosine 5'-phosphate		chebi:36993		wikipedia	Deoxyadenosine_monophosphate;	;cas	653-63-4;	;pdbechem	A3A;	;kegg	C00360;	;hmdb	HMDB00905;	;formula	C10H14N5O6P;	;metacyc	DAMP;	;pmid	8645724;	;reaxys	56028
chebi:63546				(6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA		C45H72N7O17P3S	all-cis-6,9,12,15,18-tetracosapentaenoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(6Z,9Z,12Z,15Z,18Z)-tetracosa-6,9,12,15,18-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}	1108.07600	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1	XZYNVQDKYRHKFG-QOJZHLSOSA-N		chebi:61910	chebi:51006		kegg	C16172;	;formula	C45H72N7O17P3S
chebi:126266				LSM-37832		InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21-,22+,23-/m1/s1	C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC	C25H35N3O6	KBGVHZBKJITMSF-NHYSTBNRSA-N	473.563		chebi:24995		lincs	LSM-37832;	;formula	C25H35N3O6
chebi:17863		chebi:23060	chebi:13951	chebi:3521	chebi:58300		cellobiono-1,5-lactone		340.28060	InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-10,12-19H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1	Cellobiono-1,5-lactone	beta-D-glucopyranosyl-(1->4)-D-glucono-1,5-lactone	cellobiono-1,5-lactone	Cellobiose-1,5-lactone	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	FSICMNGKCHFHGP-ZNLUKOTNSA-N	Cellobionolactone	C12H20O11				cas	52762-22-8;	;kegg	G10590	C01093;	;formula	C12H20O11
chebi:118392				2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(1-methyl-4-imidazolyl)sulfonylamino]-2-oxanyl]-N-(4-phenylphenyl)acetamide		InChI=1S/C24H28N4O5S/c1-28-14-24(25-16-28)34(31,32)27-21-12-11-20(33-22(21)15-29)13-23(30)26-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,14,16,20-22,27,29H,11-13,15H2,1H3,(H,26,30)/t20-,21-,22+/m1/s1	484.570	CN1C=C(N=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	FWLXELJMTMEYKB-VSKRKVRLSA-N	C24H28N4O5S				lincs	LSM-29841;	;formula	C24H28N4O5S
chebi:93174				1-butyl-3-[(2-hydroxyphenyl)hydrazinylidene]-2-indolone		C18H19N3O2	InChI=1S/C18H19N3O2/c1-2-3-12-21-15-10-6-4-8-13(15)17(18(21)23)20-19-14-9-5-7-11-16(14)22/h4-11,19,22H,2-3,12H2,1H3	309.363	CCCCN1C2=CC=CC=C2C(=NNC3=CC=CC=C3O)C1=O	GBMBFEKPBJAWLZ-UHFFFAOYSA-N				lincs	LSM-3495;	;formula	C18H19N3O2
chebi:16344		chebi:5560	chebi:24440	chebi:44474	chebi:24438	chebi:14369		guanidinoacetic acid		InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)	N-carbamimidoylglycine	(carbamimidamido)acetic acid	N-[Amino(Imino)Methyl]Glycine	Guanidoacetic acid	Glycocyamine	Guanidinoacetic acid	C(CNC(=N)N)(O)=O	N-Amidinoglycine	117.107	N-amidinoglycine	C3H7N3O2	Guanidinoacetate	BPMFZUMJYQTVII-UHFFFAOYSA-N	N-(carbamimidoyl)glycine				wikipedia	Glycocyamine;	;pdbechem	NMG;	;kegg	C00581;	;hmdb	HMDB00128;	;formula	C3H7N3O2;	;cas	352-97-6;	;drugbank	DB02751;	;pmid	26311810	16538977	25468046	25680689	25460748	26445773	26216477	25622538	26411433	26485404	23329885	25896543	26255041	15462098	22770225	24103317	26376857	26684475	26079223;	;metacyc	GUANIDOACETIC_ACID;	;reaxys	1759179
chebi:38898				4-(dimethylamino)benzenediazonium		InChI=1S/C8H10N3/c1-11(2)8-5-3-7(10-9)4-6-8/h3-6H,1-2H3/q+1	CN(C)c1ccc(cc1)[N+]#N	4-(dimethylamino)benzenediazonium	MOXBCYIWIODTKI-UHFFFAOYSA-N	148.18522	C8H10N3				beilstein	1841931;	;gmelin	328707;	;formula	C8H10N3
chebi:81608				Pyrene-1,6-dione		InChI=1S/C16H8O2/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h1-8H	1,6-Pyrenequinone	O=c1ccc2ccc3c4c(ccc1c24)ccc3=O	232.23350	C16H8O2	YFPSDOXLHBDCOR-UHFFFAOYSA-N				cas	1785-51-9;	;kegg	C18257;	;formula	C16H8O2
chebi:73738				(2R)-aminoheptanoic acid		(2R)-2-aminoheptanoic acid	RDFMDVXONNIGBC-ZCFIWIBFSA-N	InChI=1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m1/s1	C7H15NO2	CCCCC[C@@H](N)C(O)=O	145.19950		chebi:59755		reaxys	1722016;	;formula	C7H15NO2;	;lipid_maps_instance	LMFA01100013
chebi:122674				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		474.618	C24H34N4O4S	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=NC=CS3)C)OC)C	InChI=1S/C24H34N4O4S/c1-6-22(29)26-18-7-8-19-20(11-18)32-15-17(3)28(14-23-25-9-10-33-23)12-16(2)21(31-5)13-27(4)24(19)30/h7-11,16-17,21H,6,12-15H2,1-5H3,(H,26,29)/t16-,17+,21+/m0/s1	AIGQWRJTRGZNLS-CSODHUTKSA-N		chebi:24995		lincs	LSM-34117;	;formula	C24H34N4O4S
chebi:9347				sulfoglycolithocholic acid		glycolithocholate sulfate	Glycolithocholic acid sulfate	513.68700	Sulfoglycolithocholate	Glycolithocholic acid 3-sulfate	InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1	[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O	N-[3alpha-(sulfonatooxy)-5beta-cholan-24-oyl]glycine	C26H42NO7S	Glycolithocholate 3-sulfate	FHXBAFXQVZOILS-OETIFKLTSA-N	Sulfolithocholylglycine		chebi:16158		beilstein	2405719;	;cas	15324-64-8;	;kegg	C11301;	;formula	C26H42NO7S;	;lipid_maps_instance	LMST05030004
chebi:132617				triptotriterpenic acid C		(3beta,22alpha)-3,22-dihydroxyurs-12-en-30-oic acid	InChI=1S/C30H48O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23-,24-,27-,28-,29+,30+/m0/s1	IWVWTVWLRSUYNC-YLOASUEESA-N	C30H48O4	472.701	tripterygic acid A	C1[C@H](O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@]4([C@H]([C@@H](C[C@@H]5O)C(O)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C	3beta,22alpha-dihydroxyurs-12-en-30-oic acid		chebi:35868		pmid	2816380	17221378;	;formula	C30H48O4;	;reaxys	9826132
chebi:68231				(Z)-6,6',7,3'a-Diligustilide		C24H28O4	380.47670	InChI=1S/C24H28O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h7-8,13-15,21H,3-6,9-12H2,1-2H3/b18-7-,19-8-/t14-,15+,21-,24+/m1/s1	[H][C@@]12CC[C@]3(\\C(OC(=O)C3=C1)=C\\CCC)[C@@]1([H])C3=C(CC[C@@]21[H])\\C(OC3=O)=C\\CCC	UBBRXVRQZJSDAK-ZJHGLIIDSA-N	Diligustilide		chebi:50523		pmid	20879744;	;formula	C24H28O4
chebi:57641				2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetate		RNYNGUYSDYOCLB-UHFFFAOYSA-M	209.99200	2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetate anion	C6H3Cl2O4	(2,4-dichloro-5-oxo-2,5-dihydrofuran-2-yl)acetate	[O-]C(=O)CC1(Cl)OC(=O)C(Cl)=C1	InChI=1S/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/p-1		chebi:35757		formula	C6H3Cl2O4
chebi:114389				4-fluoro-N-[2-(1-piperidinyl)phenyl]benzenesulfonamide		C1CCN(CC1)C2=CC=CC=C2NS(=O)(=O)C3=CC=C(C=C3)F	InChI=1S/C17H19FN2O2S/c18-14-8-10-15(11-9-14)23(21,22)19-16-6-2-3-7-17(16)20-12-4-1-5-13-20/h2-3,6-11,19H,1,4-5,12-13H2	334.410	NHMFOMAFQOAROG-UHFFFAOYSA-N	C17H19FN2O2S				lincs	LSM-25849;	;formula	C17H19FN2O2S
chebi:99216				(2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		InChI=1S/C24H23FN2O2/c25-20-8-4-7-19(13-20)24(29)27-21(14-26)23(22(27)15-28)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h4-5,7-13,21-23,28H,1-3,6,15H2/t21-,22+,23-/m1/s1	C24H23FN2O2	390.451	BSEGMNXKWUIHHS-XPWALMASSA-N	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@@H]3C#N)C(=O)C4=CC(=CC=C4)F)CO				lincs	LSM-10595;	;formula	C24H23FN2O2
chebi:112912				N-[2-(2,4,6-trinitrophenyl)ethyl]aniline		WPDUWQVPOYWUIS-UHFFFAOYSA-N	332.269	C14H12N4O6	C1=CC=C(C=C1)NCCC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	InChI=1S/C14H12N4O6/c19-16(20)11-8-13(17(21)22)12(14(9-11)18(23)24)6-7-15-10-4-2-1-3-5-10/h1-5,8-9,15H,6-7H2				lincs	LSM-24322;	;formula	C14H12N4O6
chebi:71853				phosphatidylethanolamine O-38:0 zwitterion		phosphatidylethanolamine(O-38:0)	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	PE O-38:0	C43H88NO7P	PE(O-38:0)	762.1351		chebi:68488		formula	C43H88NO7P
chebi:113580				1-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		454.563	InChI=1S/C25H34N4O4/c1-17-14-29(18(2)16-30)24(31)13-19-12-21(10-11-22(19)33-23(17)15-28(3)4)27-25(32)26-20-8-6-5-7-9-20/h5-12,17-18,23,30H,13-16H2,1-4H3,(H2,26,27,32)/t17-,18+,23+/m0/s1	C25H34N4O4	VPMPLFBICILMPX-YZZKKUAISA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)C)[C@H](C)CO				lincs	LSM-25012;	;formula	C25H34N4O4
chebi:15931		chebi:1824	chebi:11983	chebi:20359		2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-D-galactopyranose		BWBRFVRXCBBDEH-ZTVLJYEESA-N	InChI=1S/C14H21NO14S/c1-4(17)15-8-11(10(29-30(23,24)25)7(3-16)26-13(8)22)28-14-9(19)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS(O)(=O)=O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O	459.38000	4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate	2-acetamido-2-deoxy-4-O-sulfo-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid	C14H21NO14S		chebi:20361		kegg	C04864;	;formula	C14H21NO14S
chebi:53044				nonaprenyl diphosphate		791.02830	C45H76O7P2	IVLBHBFTRNVIAP-UHFFFAOYSA-N	InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)	3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl trihydrogen diphosphate	[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C		chebi:37531		formula	C45H76O7P2
chebi:113011				5-[1-[cyclohexyl(oxo)methyl]-3-piperidinyl]-3-[(2,5-dimethylphenyl)methyl]-2H-triazolo[4,5-d]pyrimidin-7-one		CC1=CC(=C(C=C1)C)CN2C3=NC(=NC(=O)C3=NN2)C4CCCN(C4)C(=O)C5CCCCC5	PCVZQJIWPGCDHM-UHFFFAOYSA-N	C25H32N6O2	InChI=1S/C25H32N6O2/c1-16-10-11-17(2)20(13-16)15-31-23-21(28-29-31)24(32)27-22(26-23)19-9-6-12-30(14-19)25(33)18-7-4-3-5-8-18/h10-11,13,18-19,29H,3-9,12,14-15H2,1-2H3	448.562				lincs	LSM-24421;	;formula	C25H32N6O2
chebi:97598				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide		FJJBSMMGLKBUIQ-ISSPKVJFSA-N	COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	InChI=1S/C28H29N3O6/c1-35-23-7-3-2-5-17(23)15-30-26(33)13-20-12-22-21-11-19(31-28(34)18-6-4-10-29-14-18)8-9-24(21)37-27(22)25(16-32)36-20/h2-11,14,20,22,25,27,32H,12-13,15-16H2,1H3,(H,30,33)(H,31,34)/t20-,22+,25+,27-/m1/s1	C28H29N3O6	503.547				lincs	LSM-8977;	;formula	C28H29N3O6
chebi:58996				(E)-azobenzene		c1ccc(cc1)\\N=N\\c1ccccc1	InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+	C12H10N2	trans-azobenzene	(E)-diphenyldiazene	(E)-azodibenzene	182.22120	DMLAVOWQYNRWNQ-BUHFOSPRSA-N	(E)-azobisbenzene	(E)-azobenzol		chebi:190358		wikipedia	Azobenzene;	;cas	17082-12-1	103-33-3;	;kegg	C19334;	;gmelin	83610;	;formula	C12H10N2;	;beilstein	742610;	;reaxys	742610;	;pmid	24287588	23425469
chebi:47447				4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine		4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine	C20H20ClN3	4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERIDINE	337.84572				pdbechem	GVP;	;formula	C20H20ClN3
chebi:133826				tensyuic acid A		InChI=1S/C11H16O6/c1-7(10(13)14)8(11(15)17-3)5-4-6-9(12)16-2/h8H,1,4-6H2,2-3H3,(H,13,14)	MDFIHAYHEBXNCC-UHFFFAOYSA-N	C11H16O6	244.242	C(CCCC(C(=C)C(O)=O)C(OC)=O)(OC)=O				formula	C11H16O6
chebi:116270				2-(2-furanyl)-3,5-dimethyl-4-oxido-6-phenylpyrazin-1-ium 1-oxide		InChI=1S/C16H14N2O3/c1-11-15(13-7-4-3-5-8-13)18(20)16(12(2)17(11)19)14-9-6-10-21-14/h3-10H,1-2H3	282.295	CC1=C([N+](=O)C(=C(N1[O-])C)C2=CC=CO2)C3=CC=CC=C3	TXQSLPNOAMHPEH-UHFFFAOYSA-N	C16H14N2O3				lincs	LSM-27725;	;formula	C16H14N2O3
chebi:55359				(R)-N-tert-butylpiperazine-2-carboxamide		(2R)-N-tert-butylpiperazine-2-carboxamide	C9H19N3O	CC(C)(C)NC(=O)[C@H]1CNCCN1	InChI=1S/C9H19N3O/c1-9(2,3)12-8(13)7-6-10-4-5-11-7/h7,10-11H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1	OEZDMLLCIUSINT-SSDOTTSWSA-N	185.26670		chebi:46853		beilstein	8203324;	;formula	C9H19N3O
chebi:121324				2-[[5-[(2-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester		402.900	InChI=1S/C19H19ClN4O2S/c1-2-26-18(25)13-27-19-23-22-17(24(19)14-8-4-3-5-9-14)12-21-16-11-7-6-10-15(16)20/h3-11,21H,2,12-13H2,1H3	CCOC(=O)CSC1=NN=C(N1C2=CC=CC=C2)CNC3=CC=CC=C3Cl	C19H19ClN4O2S	MSFQHXLWNFTMRI-UHFFFAOYSA-N				lincs	LSM-32767;	;formula	C19H19ClN4O2S
chebi:122475				2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[3-(4-morpholinyl)propyl]acetamide		C22H32N4O5	InChI=1S/C22H32N4O5/c27-16-20-19(25-22(29)14-17-4-1-2-7-23-17)6-5-18(31-20)15-21(28)24-8-3-9-26-10-12-30-13-11-26/h1-2,4-7,18-20,27H,3,8-16H2,(H,24,28)(H,25,29)/t18-,19+,20-/m1/s1	C1COCCN1CCCNC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3	432.514	JNAWISBSOJGFKT-HSALFYBXSA-N				lincs	LSM-33918;	;formula	C22H32N4O5
chebi:34969				SSR 125543		SSR 125543	C27H28ClFN2OS	483.042	IEAKXXNRGSLYTQ-DEOSSOPVSA-N	COc1cc(Cl)c(cc1C)-c1nc(sc1C)N(CC#C)[C@@H](CC1CC1)c1ccc(C)c(F)c1	InChI=1S/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3/t24-/m0/s1				cas	752253-39-7;	;kegg	C14129;	;formula	C27H28ClFN2OS
chebi:222169				(S)-nipecotic acid		(S)-hexahydronicotinic acid	(S)-(+)-nipecotic acid	C6H11NO2	OC(=O)[C@H]1CCCNC1	XJLSEXAGTJCILF-YFKPBYRVSA-N	(+)-piperidine-3-carboxylic acid	(3S)-hexahydronicotinic acid	(+)-hexahydronicotinic acid	(3S)-piperidine-3-carboxylic acid	(+)-nipecotic acid	(3S)-(+)-piperidine-3-carboxylic acid	(3S)-nipecotic acid	(S)-(+)-3-piperidinecarboxylic acid	129.15700	InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1	(S)-Piperidine-3-carboxylic acid		chebi:116931		beilstein	81098;	;formula	C6H11NO2
chebi:46822				2,8-dihydroxy-1H-purin-6-olate		167.10248	2,8-dihydroxy-1H-purin-6-olate	C5H3N4O3	LEHOTFFKMJEONL-UHFFFAOYSA-M	InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1	Oc1nc2nc(O)[nH]c([O-])c2n1		chebi:30848		beilstein	8628306;	;formula	C5H3N4O3
chebi:112956				4-(2-furanyl)-N-(3-pyridinylmethyl)-6-(trifluoromethyl)-2-pyrimidinamine		320.270	C1=CC(=CN=C1)CNC2=NC(=CC(=N2)C(F)(F)F)C3=CC=CO3	C15H11F3N4O	RXTRJDSQWVCBET-UHFFFAOYSA-N	InChI=1S/C15H11F3N4O/c16-15(17,18)13-7-11(12-4-2-6-23-12)21-14(22-13)20-9-10-3-1-5-19-8-10/h1-8H,9H2,(H,20,21,22)				lincs	LSM-24366;	;formula	C15H11F3N4O
chebi:89339				PG(18:3(6Z,9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))		1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	PG(18:3/22:5)	Phosphatidylglycerol(18:3w6/22:5w6)	1-g-Linolenoyl-2-osbondoyl-sn-glycero-3-phosphoglycerol	1-gamma-Linolenoyl-2-docosapentaenoyl-sn-glycero-3-phosphoglycerol	GPG(40:8)	PG(18:3n6/22:5n6)	Phosphatidylglycerol(18:3/22:5)	GPG(18:3w6/22:5w6)	C46H75O10P	PG(40:8)	819.057	1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	InChI=1S/C46H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26-29,32,34,43-44,47-48H,3-10,15-16,20,24-25,30-31,33,35-42H2,1-2H3,(H,51,52)/b13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-,34-32-/t43-,44+/m0/s1	Phosphatidylglycerol(40:8)	GPG(18:3/22:5)	GPG(18:3n6/22:5n6)	1-gamma-Linolenoyl-2-osbondoyl-sn-glycero-3-phosphoglycerol	KURBGZBTPRBCFQ-MYMQDKSKSA-N	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	PG(18:3w6/22:5w6)	Phosphatidylglycerol(18:3n6/22:5n6)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid	1-g-Linolenoyl-2-docosapentaenoyl-sn-glycero-3-phosphoglycerol		chebi:17517		hmdb	HMDB10672;	;pmid	20671299;	;formula	C46H75O10P
chebi:125537				2-bromo-N-(2-phenylethyl)acetamide		NIFSTJXZBDBHDF-UHFFFAOYSA-N	242.112	C1=CC=C(C=C1)CCNC(=O)CBr	C10H12BrNO	InChI=1S/C10H12BrNO/c11-8-10(13)12-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)				lincs	LSM-37051;	;formula	C10H12BrNO
chebi:67390				pterolinus H		358.38510	COC1=CC(=O)C(=CC1(O)CC(C)=O)[C@@H](C=C)c1ccc(OC)c(O)c1	C20H22O6	InChI=1S/C20H22O6/c1-5-14(13-6-7-18(25-3)17(23)8-13)15-11-20(24,10-12(2)21)19(26-4)9-16(15)22/h5-9,11,14,23-24H,1,10H2,2-4H3/t14-,20?/m0/s1	YIMDSLZENLJYDM-PVCZSOGJSA-N	4-hydroxy-2-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-yl]-5-methoxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one		chebi:3992	chebi:35618		pmid	21488654;	;formula	C20H22O6;	;reaxys	21548614
chebi:52228				(3R)-all-trans-3-hydroxyretinal		(2E,4E,6E,8E)-9-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal	[H]C(=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C	(3R)-all-trans-3-hydroxyretinal	InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m1/s1	(-)-(R)-all-trans-3-hydroxyretinal	QPRQNCDEPWLQRO-ZCEAMUHZSA-N	C20H28O2	300.43510				beilstein	4696111;	;pmid	15686550;	;formula	C20H28O2;	;lipid_maps_instance	LMPR01090049
chebi:124315				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide		InChI=1S/C20H26N2O5/c23-14-18-17(21-19(24)12-15-4-2-1-3-5-15)7-6-16(27-18)13-20(25)22-8-10-26-11-9-22/h1-7,16-18,23H,8-14H2,(H,21,24)/t16-,17+,18+/m0/s1	C20H26N2O5	C1COCCN1C(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=C3	374.432	IQQRIWPPTLHHIL-RCCFBDPRSA-N		chebi:22160		lincs	LSM-35757;	;formula	C20H26N2O5
chebi:38630				indoxacarb		VBCVPMMZEGZULK-NRFANRHFSA-N	InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1	C22H17ClF3N3O7	Steward	527.83431	methyl (4aS)-7-chloro-2-{(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]carbamoyl}-2,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a(3H)-carboxylate	indoxacarb	COC(=O)N(C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC)c1ccc(OC(F)(F)F)cc1		chebi:25248		cas	173584-44-6;	;beilstein	8366683;	;kegg	D06316	C18569;	;formula	C22H17ClF3N3O7
chebi:129570				N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3CC3	585.700	InChI=1S/C30H46F3N3O5/c1-20-16-36(21(2)19-37)29(39)25-15-24(34-28(38)12-13-30(31,32)33)10-11-26(25)41-22(3)7-5-6-14-40-27(20)18-35(4)17-23-8-9-23/h10-11,15,20-23,27,37H,5-9,12-14,16-19H2,1-4H3,(H,34,38)/t20-,21+,22-,27-/m1/s1	PHMVYNHJMOYKRN-RSOWOKRSSA-N	C30H46F3N3O5		chebi:24995		lincs	LSM-41121;	;formula	C30H46F3N3O5
chebi:68657				zingerone		(4-Hydroxy-3-methoxyphenyl)ethyl methyl ketone	Gingerone	vanillylacetone	OJYLAHXKWMRDGS-UHFFFAOYSA-N	194.22710	4-(3-methoxy-4-hydroxyphenyl)butan-2-one	InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3	COc1cc(CCC(C)=O)ccc1O	Zingherone	C11H14O3	[0]-Paradol	3-Methoxy-4-hydroxybenzylacetone	Zingiberone	2-(4-Hydroxy-3-methoxyphenyl)ethyl methyl ketone	Vanillylacetone	4-(3-Methoxy-4-hydroxyphenyl)-2-butanone	(0)-Paradol	4-(4-Hydroxy-3-methoxyphenyl)-2-butanone	4-(4-hydroxy-3-methoxyphenyl)butan-2-one	4-Hydroxy-3-methoxybenzylacetone		chebi:25235	chebi:17087		wikipedia	Zingerone;	;beilstein	2051099;	;kegg	C17497;	;hmdb	HMDB32590;	;formula	C11H14O3;	;cas	122-48-5;	;patent	US2003068276	US5035882	US5908770	US6432441	WO2011063863	DE102009055915	EP2327393	US2002051800	WO2011063864	US6306429	WO2011063865	EP1336602	US6500797;	;pmid	19367122	21802408	20606379	21929329	21551955	19463966	21335001	20799069	21769642	18472135	22596078	19459736	22173270	18670185	20713432	20211236	22329630;	;reaxys	2051099
chebi:119633				1-[[(2S,3S)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-fluorophenyl)-1-methylurea		SHPIGGYHGMASQB-LLJLJFOGSA-N	C27H33FN4O4	496.575	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)F)[C@@H](C)CO	InChI=1S/C27H33FN4O4/c1-17-14-32(18(2)16-33)26(34)23-11-20(19-7-4-5-8-19)13-29-25(23)36-24(17)15-31(3)27(35)30-22-10-6-9-21(28)12-22/h6-7,9-13,17-18,24,33H,4-5,8,14-16H2,1-3H3,(H,30,35)/t17-,18-,24+/m0/s1				lincs	LSM-31079;	;formula	C27H33FN4O4
chebi:66561				lespeflorin B2		(2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one	CC(C)=CCc1cc2C(=O)[C@H](O)[C@H](Oc2c(CC=C(C)C)c1O)c1ccc(O)cc1	ITVZAHAQSAAKJV-BJKOFHAPSA-N	InChI=1S/C25H28O5/c1-14(2)5-7-17-13-20-22(28)23(29)24(16-8-10-18(26)11-9-16)30-25(20)19(21(17)27)12-6-15(3)4/h5-6,8-11,13,23-24,26-27,29H,7,12H2,1-4H3/t23-,24+/m0/s1	C25H28O5	408.48680		chebi:38739	chebi:48039		reaxys	19089527;	;formula	C25H28O5;	;pmid	19132934
chebi:39984				N-\{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethyl\}acetamide		N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethyl}acetamide	N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE	398.45908	C20H26N6O3		chebi:29347		pdbechem	3IG;	;formula	C20H26N6O3
chebi:61106				carboxyfentanyl		4-oxo-4-{phenyl[1-(2-phenylethyl)piperidin-4-yl]amino}butanoic acid	InChI=1S/C23H28N2O3/c26-22(11-12-23(27)28)25(20-9-5-2-6-10-20)21-14-17-24(18-15-21)16-13-19-7-3-1-4-8-19/h1-10,21H,11-18H2,(H,27,28)	MEVFKTVEGJUHHI-UHFFFAOYSA-N	C23H28N2O3	380.48000	OC(=O)CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1		chebi:35735	chebi:25384		patent	US7109310;	;reaxys	11245147;	;formula	C23H28N2O3;	;pmid	16621415	17927164
chebi:76388				(2E,11Z)-icosadienoyl-CoA(4-)		trans-2-(11Z)-icosadienoyl-CoA(4-)	1053.98600	(2E,11Z)-eicosadienoyl-CoA(4-)	(2E,11Z)-eicosadienoyl-CoA	C41H66N7O17P3S	(2E,11Z)-icosadienoyl-coenzyme A(4-)	InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,20-21,28-30,34-36,40,51-52H,4-10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1	LAECEUXZOONXDY-NWGWHIGPSA-J	(2E,11Z)-eicosadienoyl-coenzyme A(4-)	CCCCCCCC\\C=C/CCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,11Z)-icosa-2,11-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}		chebi:58856		formula	C41H66N7O17P3S
chebi:64937				3-heptaprenyl-sn-glycero-1-phosphate		CVJYKALOCTYTRR-HNNRUBMXSA-N	heptaprenylglycerophosphate	InChI=1S/C38H65O6P/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-43-29-38(39)30-44-45(40,41)42/h15,17,19,21,23,25,27,38-39H,9-14,16,18,20,22,24,26,28-30H2,1-8H3,(H2,40,41,42)/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+/t38-/m0/s1	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@H](O)COP(O)(O)=O	C38H65O6P	648.89290	(2S)-3-{[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]oxy}-2-hydroxypropyl dihydrogen phosphate	heptaprenylglyceryl phosphate		chebi:36571		formula	C38H65O6P
chebi:77815				(S)-tetrindole		C20H26N2	InChI=1S/C20H26N2/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18/h9-10,13-14,18,21H,1-8,11-12H2/t18-/m0/s1	AUXCHYJDVJZEPG-SFHVURJKSA-N	(3aS)-8-cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole	C1CCC(CC1)c1ccc2n3CCN[C@H]4CCCc(c34)c2c1	(S)-(+)-tetrindole	294.43380		chebi:77813		reaxys	7415487;	;formula	C20H26N2
chebi:85202		chebi:41095		peramivir		RWJ 270201	(1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-carbamimidamido-2-hydroxycyclopentane-1-carboxylic acid	RWJ-270201	BCX 1812	BCX1812	328.40720	BCX-1812	XRQDFNLINLXZLB-CKIKVBCHSA-N	C15H28N4O4	CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O	RWJ270201	InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1	3-(1'-acetylamino-2'-ethyl)butyl-4-((aminoimino)methyl)amino-2-hydroxycyclopentane-1-carboxylic acid		chebi:23495	chebi:22160	chebi:35969		wikipedia	Peramivir;	;pdbechem	BCZ;	;formula	328.40720	C15H28N4O4;	;cas	330600-85-6;	;pmid	25691635	24517996	25277670	25231091	25523716	25752738	25697190	25547357;	;reaxys	9011170
chebi:91877				(2S)-3-hydroxy-2-phenylpropanoic acid [(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester		CN1[C@@H]2CCC1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3	289.370	RKUNBYITZUJHSG-PRLABOORSA-N	C17H23NO3	InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14?,15?,16-/m1/s1				lincs	LSM-1806;	;formula	C17H23NO3
chebi:116704				2,3-dihydro-1,4-dioxin-5-carboxylic acid (2-oxo-2-thiophen-2-ylethyl) ester		C1COC(=CO1)C(=O)OCC(=O)C2=CC=CS2	254.261	C11H10O5S	BCSWVRMHYRIERT-UHFFFAOYSA-N	InChI=1S/C11H10O5S/c12-8(10-2-1-5-17-10)6-16-11(13)9-7-14-3-4-15-9/h1-2,5,7H,3-4,6H2		chebi:76224		lincs	LSM-28157;	;formula	C11H10O5S
chebi:102550				1-[(2S,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-1-[(2R)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea		C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@H](CN(C)CC2=C(C=CC(=C2)F)F)OC	InChI=1S/C25H32F5N3O3/c1-16(23(36-4)14-32(3)13-18-11-20(26)7-10-22(18)27)12-33(17(2)15-34)24(35)31-21-8-5-19(6-9-21)25(28,29)30/h5-11,16-17,23,34H,12-15H2,1-4H3,(H,31,35)/t16-,17+,23-/m0/s1	JTIGHJUHEGWKGG-MFEFFIJZSA-N	517.533	C25H32F5N3O3				lincs	LSM-13897;	;formula	C25H32F5N3O3
chebi:75892				alpha-L-rhamnofuranose		6-deoxy-alpha-L-mannofuranose	164.15650	AFNUZVCFKQUDBJ-MDMQIMBFSA-N	InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6+/m0/s1	C[C@H](O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H]1O	C6H12O5		chebi:16935		formula	C6H12O5
chebi:85349				CDP-1-stearoyl-2-arachidonoyl-sn-glycerol(2-)		1-octadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-cytidine-5'-diphosphate(2-)	C50H83N3O15P2	5'-O-[({[(2R)-2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy}-3-(octadecanoyloxy)propoxy]phosphinato}oxy)phosphinato]cytidine	MXWMCLVKMTUATQ-UMHKXKCNSA-L	1028.15370	CDP-1-octadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycerol(2-)	InChI=1S/C50H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-46(55)66-42(39-63-45(54)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)40-64-69(59,60)68-70(61,62)65-41-43-47(56)48(57)49(67-43)53-38-37-44(51)52-50(53)58/h11,13,17,19,22,24,28,30,37-38,42-43,47-49,56-57H,3-10,12,14-16,18,20-21,23,25-27,29,31-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/p-2/b13-11-,19-17-,24-22-,30-28-/t42-,43-,47-,48-,49-/m1/s1	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	CDP-1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol(2-)		chebi:58332		pmid	25375833;	;formula	C50H83N3O15P2
chebi:104024				3-amino-6-chloro-5-(dimethylamino)-N-(3-pyridinyl)-2-pyrazinecarboxamide		292.725	RNGRUHWJJPTYNR-UHFFFAOYSA-N	InChI=1S/C12H13ClN6O/c1-19(2)11-9(13)17-8(10(14)18-11)12(20)16-7-4-3-5-15-6-7/h3-6H,1-2H3,(H2,14,18)(H,16,20)	C12H13ClN6O	CN(C)C1=NC(=C(N=C1Cl)C(=O)NC2=CN=CC=C2)N		chebi:37622		lincs	LSM-15382;	;formula	C12H13ClN6O
chebi:70575				8-hydroxy-12-oxoabieta-9(11),13-dien-20-oic 8,20-lactone		UFXFRAKIDXOMGU-CWFSZBLJSA-N	8,20-epoxyabieta-9(11),13-diene-12,20-dione	314.41860	InChI=1S/C20H26O3/c1-12(2)13-11-19-9-6-15-18(3,4)7-5-8-20(15,17(22)23-19)16(19)10-14(13)21/h10-12,15H,5-9H2,1-4H3/t15-,19+,20+/m0/s1	CC(C)C1=C[C@@]23CC[C@@H]4[C@@](CCCC4(C)C)(C(=O)O2)C3=CC1=O	C20H26O3		chebi:36130	chebi:49193		reaxys	4882697;	;formula	C20H26O3;	;pmid	20961093
chebi:8501				Propyl cinnamate		InChI=1S/C12H14O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8+	Propyl cinnamate	190.239	C12H14O2	OLLPXZHNCXACMM-CMDGGOBGSA-N	CCCOC(=O)\\C=C\\c1ccccc1		chebi:17958		kegg	C06360;	;formula	C12H14O2
chebi:35653				corynan		(2S,3R,12bS)-2,3-diethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine	C19H26N2	InChI=1S/C19H26N2/c1-3-13-11-18-19-16(9-10-21(18)12-14(13)4-2)15-7-5-6-8-17(15)20-19/h5-8,13-14,18,20H,3-4,9-12H2,1-2H3/t13-,14-,18-/m0/s1	YRMJWKVAHZDIHE-DEYYWGMASA-N	282.42322	corynan	[H][C@@]12C[C@H](CC)[C@@H](CC)CN1CCc1c2[nH]c2ccccc12				beilstein	89894;	;formula	C19H26N2
chebi:97564				(2S,3S,3aR,9bR)-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-2-(piperidine-1-carbonyl)-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1-carboxamide		InChI=1S/C27H33FN4O4/c1-2-12-29-27(36)32-23-20(21(16-33)24(32)26(35)30-13-4-3-5-14-30)15-31-22(23)11-10-19(25(31)34)17-6-8-18(28)9-7-17/h6-11,20-21,23-24,33H,2-5,12-16H2,1H3,(H,29,36)/t20-,21-,23+,24-/m0/s1	C27H33FN4O4	496.575	CCCNC(=O)N1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=C(C=C4)F)[C@@H]([C@H]1C(=O)N5CCCCC5)CO	VKYOLVDQZLNZRC-ZQRMPTRQSA-N				lincs	LSM-8943;	;formula	C27H33FN4O4
chebi:51925				ethyl 2-cyanopropionate		ethyl 2-cyanopropanoate	CCOC(=O)C(C)C#N	C6H9NO2	2-cyanopropionic acid ethyl ester	127.14120	InChI=1S/C6H9NO2/c1-3-9-6(8)5(2)4-7/h5H,3H2,1-2H3	MIHRVXYXORIINI-UHFFFAOYSA-N	2-cyanopropanoic acid ethyl ester		chebi:23990	chebi:51890		cas	1572-99-2;	;beilstein	385891;	;formula	C6H9NO2
chebi:110050				N-[[(2S,3S)-8-(3-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyrazinecarboxamide		500.550	InChI=1S/C27H28N6O4/c1-17-14-33(18(2)16-34)26(35)22-10-21(20-6-4-5-19(9-20)11-28)12-31-25(22)37-24(17)15-32(3)27(36)23-13-29-7-8-30-23/h4-10,12-13,17-18,24,34H,14-16H2,1-3H3/t17-,18-,24+/m0/s1	FWSGSYZJGWMBSU-LLJLJFOGSA-N	C27H28N6O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO				lincs	LSM-21477;	;formula	C27H28N6O4
chebi:120922				3-phenyl-6-(trifluoromethyl)-1H-pyrazolo[4,3-b]pyridine		C1=CC=C(C=C1)C2=NNC3=C2N=CC(=C3)C(F)(F)F	RMLYBOFNPFVGSA-UHFFFAOYSA-N	InChI=1S/C13H8F3N3/c14-13(15,16)9-6-10-12(17-7-9)11(19-18-10)8-4-2-1-3-5-8/h1-7H,(H,18,19)	263.218	C13H8F3N3				lincs	LSM-32365;	;formula	C13H8F3N3
chebi:17681		chebi:953	chebi:11457	chebi:19402		pyridine-2,6-diol		InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)	111.09874	C5H5NO2	WLFXSECCHULRRO-UHFFFAOYSA-N	2,6-Dihydroxypyridine	2,6-dihydroxypyridine	Oc1cccc(O)n1	pyridine-2,6-diol				cas	626-06-2;	;um-bbd_compid	c0473;	;kegg	C03056;	;formula	C5H5NO2
chebi:58103				5,6,7,8-tetrahydromethanopterin(3-)		SCBIBGUJSMHIAI-LHIIQLEZSA-K	773.65880	5,6,7,8-tetrahydromethanopterin	C30H42N6O16P	[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1	5,6,7,8-tetrahydromethanopterin trianion	1-(4-{(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-[5-O-({[(1S)-1,3-dicarboxylatopropyl]oxy}phosphinato)-alpha-D-ribofuranosyl]-D-ribitol	InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/p-3/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1		chebi:28965		formula	C30H42N6O16P
chebi:124475				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		InChI=1S/C21H31N3O6S/c1-13-10-24(14(2)12-25)21(27)16-6-5-7-17(22-20(26)15-8-9-15)19(16)30-18(13)11-23(3)31(4,28)29/h5-7,13-15,18,25H,8-12H2,1-4H3,(H,22,26)/t13-,14-,18+/m1/s1	453.554	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	GZDKJNQYYSUZFY-LBTNJELSSA-N	C21H31N3O6S				lincs	LSM-35917;	;formula	C21H31N3O6S
chebi:112761				5-[(5-acetyl-2-propan-2-yloxyphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one		DCIDOXBJPJVTFZ-UHFFFAOYSA-N	334.392	C16H18N2O4S	InChI=1S/C16H18N2O4S/c1-8(2)22-13-5-4-10(9(3)19)6-11(13)7-12-14(20)17-16(23)18-15(12)21/h4-6,8H,7H2,1-3H3,(H3,17,18,20,21,23)	CC(C)OC1=C(C=C(C=C1)C(=O)C)CC2=C(NC(=S)NC2=O)O		chebi:76224		lincs	LSM-24171;	;formula	C16H18N2O4S
chebi:77588				1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium		[NH3+]C1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F	InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)/p+1	1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium	WUWFMDMBOJLQIV-UHFFFAOYSA-O	C19H16F3N4O3	405.35000				formula	C19H16F3N4O3
chebi:90994				3,3'-diaminobenzidine		InChI=1S/C12H14N4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H,13-16H2	biphenyl-3,3',4,4'-tetramine	biphenyl-3,3',4,4'-tetrayltetraamine	3,3',4,4'-tetraaminobiphenyl	3,3'-diaminobenzidine	(1,1'-biphenyl)-3,3',4,4'-tetramine	3,3',4,4'-diphenyltetramine	3,3',4,4'-tetraminobiphenyl	3,3',4,4'-tetraaminodiphenyl	3,3'-diaminobenzidene	C12H14N4	C1(=C(C=CC(=C1)C=2C=CC(=C(C2)N)N)N)N	214.267	3,3',4,4'-biphenyltetramine	HSTOKWSFWGCZMH-UHFFFAOYSA-N	DAB				cas	91-95-2;	;wikipedia	3\,3'-Diaminobenzidine;	;reaxys	1212988;	;formula	C12H14N4;	;pmid	3985946	2322454	23531405	17676804	1726150	220157	10810977	14533850	18248855	15721816
chebi:27876		chebi:7688	chebi:21961		O-Oxalylhomoserine		VKKDEHWBBKSWQQ-VKHMYHEASA-N	C6H9NO6	O-Oxalyl-L-homoserine	191.139	O-Oxalylhomoserine	N[C@@H](CCOC(=O)C(O)=O)C(O)=O	InChI=1S/C6H9NO6/c7-3(4(8)9)1-2-13-6(12)5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)/t3-/m0/s1	O-oxalylhomoserine		chebi:24619		cas	4096-48-4;	;kegg	C08294;	;knapsack	C00001385;	;formula	C6H9NO6
chebi:88020				alpha-mycolate type-3 (IV)		(CH2)l.(CH2)m.(CH2)n.(CH2)p.C10H15O3	0.0	(Z)-cyclopropyl-(Z)-Delta-alpha-mycolate		chebi:25436		pmid	22659327	12055308;	;formula	(CH2)l.(CH2)m.(CH2)n.(CH2)p.C10H15O3
chebi:97061				1-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-3-(4-fluorophenyl)-1-methylurea		C[C@@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@H](CN(C)C(=O)NC2=CC=C(C=C2)F)OC	InChI=1S/C24H33ClFN3O3/c1-17(13-29(18(2)16-30)14-19-7-5-6-8-22(19)25)23(32-4)15-28(3)24(31)27-21-11-9-20(26)10-12-21/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,27,31)/t17-,18-,23-/m0/s1	465.989	OEVRCWMHWGKQED-BSRJHKFKSA-N	C24H33ClFN3O3				lincs	LSM-8440;	;formula	C24H33ClFN3O3
chebi:92297				6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole		200.280	InChI=1S/C13H16N2/c1-15-12-5-3-2-4-10(12)11-6-8-14-9-7-13(11)15/h2-5,14H,6-9H2,1H3	CN1C2=C(CCNCC2)C3=CC=CC=C31	C13H16N2	ZBXDOQWPGBISAR-UHFFFAOYSA-N				lincs	LSM-2360;	;formula	C13H16N2
chebi:57508				D-erythritol 4-phosphate(2-)		4-O-phosphonato-D-erythritol	QRDCEYBRRFPBMZ-IUYQGCFVSA-L	C4H9O7P	(2S,3R)-4-(phosphonatooxy)butane-1,2,3-triol	D-erythritol 4-phosphate	InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1	OC[C@H](O)[C@H](O)COP([O-])([O-])=O	200.08380				formula	C4H9O7P
chebi:112838				1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-nitrophenyl)urea		InChI=1S/C18H20N4O3/c23-18(20-16-5-7-17(8-6-16)22(24)25)19-10-12-21-11-9-14-3-1-2-4-15(14)13-21/h1-8H,9-13H2,(H2,19,20,23)	340.377	NCSSTRALCUMWTF-UHFFFAOYSA-N	C18H20N4O3	C1CN(CC2=CC=CC=C21)CCNC(=O)NC3=CC=C(C=C3)[N+](=O)[O-]				lincs	LSM-24248;	;formula	C18H20N4O3
chebi:38288				diborane(4)		InChI=1S/B2H4/c1-2/h1-2H2	[H]B([H])B([H])[H]	25.65376	QSJRRLWJRLPVID-UHFFFAOYSA-N	H2B-BH2	B2H4	diborane(4)				cas	18099-45-1;	;gmelin	24760;	;formula	B2H4
chebi:21740				N-isopropylacetanilide		N-isopropylacetanilide		chebi:22160		um-bbd_compid	c0654
chebi:73675				6''-O-carbamoylkanamycin A(4+)		(1S,2R,3R,4S,6R)-4,6-diazaniumyl-3-[(6-azaniumyl-6-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 3-azaniumyl-6-O-carbamoyl-3-deoxy-alpha-D-glucopyranoside	NC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H]([NH3+])[C@@H]1O	PRWQRPNQDIKFBR-NOAMYHISSA-R	InChI=1S/C19H37N5O12/c20-2-6-10(26)12(28)13(29)18(33-6)36-16-5(22)1-4(21)15(14(16)30)35-17-11(27)8(23)9(25)7(34-17)3-32-19(24)31/h4-18,25-30H,1-3,20-23H2,(H2,24,31)/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1	6''-O-carbamoylkanamycin A	C19H41N5O12	531.55510				pmid	22383337;	;formula	C19H41N5O12
chebi:5810				hydroxymethylphosphonic acid		(hydroxymethyl)phosphonic acid	CH5O4P	Methanehydroxyphosphonic acid	GTTBQSNGUYHPNK-UHFFFAOYSA-N	(Hydroxymethyl)phosphonic acid	112.02180	P-(hydroxymethyl)phosphonic acid	InChI=1S/CH5O4P/c2-1-6(3,4)5/h2H,1H2,(H2,3,4,5)	OCP(O)(O)=O	Hydroxymethanephosphonic acid				kegg	C06455;	;formula	CH5O4P;	;cas	2617-47-2;	;patent	US2003087422	US2003078446	EP0368157	WO03008546;	;reaxys	1811747;	;knapsack	C00000791;	;pmid	12697754	6239850	3009455
chebi:108454				3-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-1-methyl-5-thieno[2,3-c]pyrazolecarboxamide		CCN(CC)CCNC(=O)C1=CC2=C(S1)N(N=C2C3=CC=C(C=C3)Cl)C	InChI=1S/C19H23ClN4OS/c1-4-24(5-2)11-10-21-18(25)16-12-15-17(22-23(3)19(15)26-16)13-6-8-14(20)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,25)	C19H23ClN4OS	390.932	WHWPOSROHWRQBH-UHFFFAOYSA-N				lincs	LSM-19830;	;formula	C19H23ClN4OS
chebi:108079				N-(2-fluorophenyl)-3-phenylpropanamide		C15H14FNO	InChI=1S/C15H14FNO/c16-13-8-4-5-9-14(13)17-15(18)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18)	SDJLPHLHIMFLJY-UHFFFAOYSA-N	243.277	C1=CC=C(C=C1)CCC(=O)NC2=CC=CC=C2F		chebi:13248		lincs	LSM-19456;	;formula	C15H14FNO
chebi:104243				3-hydroxy-2-phenylpropanoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester		289.370	CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3	C17H23NO3	RKUNBYITZUJHSG-UHFFFAOYSA-N	InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3				lincs	LSM-15608;	;formula	C17H23NO3
chebi:129056				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		590.734	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	InChI=1S/C29H42N4O7S/c1-20-17-33(21(2)19-34)29(36)25-16-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)40-22(3)8-6-7-15-39-27(20)18-32(4)41(5,37)38/h9-14,16,20-22,27,34H,6-8,15,17-19H2,1-5H3,(H,31,35)/t20-,21+,22-,27-/m1/s1	C29H42N4O7S	RGRLROMATPOZOC-RSOWOKRSSA-N		chebi:24995		lincs	LSM-40608;	;formula	C29H42N4O7S
chebi:29347		chebi:25383	chebi:13211	chebi:22207	chebi:6977		monocarboxylic acid amide		CNOR3	[*]N([*])C([*])=O	monocarboxylic acid amides	42.01680		chebi:37622		formula	CNOR3
chebi:62158				beta-D-Galp-(1->3)-[beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc		CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	beta-D-Gal-(1->3)-[beta-D-GlcNAc-(1->6)]-alpha-D-GalNAc	Galbeta1-3(GlcNAcbeta1-6)GalNAcalpha	AULDNGHDBFNGGC-XYVIJKTMSA-N	586.54090	GlcNAcbeta1-6(Galbeta1-3)GalNAcalpha	GlcNAcb1-6(Galb1-3)GalNAca	C22H38N2O16	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactopyranose	InChI=1S/C22H38N2O16/c1-6(27)23-11-16(32)13(29)8(3-25)38-21(11)36-5-10-15(31)19(12(20(35)37-10)24-7(2)28)40-22-18(34)17(33)14(30)9(4-26)39-22/h8-22,25-26,29-35H,3-5H2,1-2H3,(H,23,27)(H,24,28)/t8-,9-,10-,11-,12-,13-,14+,15+,16-,17+,18-,19-,20+,21-,22+/m1/s1		chebi:61581		pmid	21402433	19443021	25568069;	;formula	C22H38N2O16
chebi:84278				1,1,3,3-tetramethylurea		N,N,N',N'-tetramethyl-urea	116.16160	InChI=1S/C5H12N2O/c1-6(2)5(8)7(3)4/h1-4H3	AVQQQNCBBIEMEU-UHFFFAOYSA-N	1,1,3,3-tetramethylurea	C5H12N2O	CN(C)C(=O)N(C)C				cas	632-22-4;	;reaxys	773898;	;formula	C5H12N2O;	;pmid	25518943
chebi:113733				(2S,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	507.589	RAYQZOVLGJUDGR-OSWQYVSFSA-N	InChI=1S/C27H36F3N3O3/c1-18-14-33(19(2)17-34)26(35)13-21-12-23(31(3)4)10-11-24(21)36-25(18)16-32(5)15-20-6-8-22(9-7-20)27(28,29)30/h6-12,18-19,25,34H,13-17H2,1-5H3/t18-,19+,25+/m0/s1	C27H36F3N3O3				lincs	LSM-25165;	;formula	C27H36F3N3O3
chebi:69387				protostemonine		InChI=1S/C23H31NO6/c1-11-10-17(29-22(11)25)14-7-8-15-18-12(2)20(28-16(18)6-5-9-24(14)15)21-19(27-4)13(3)23(26)30-21/h11-12,14-18H,5-10H2,1-4H3/b21-20-/t11-,12-,14-,15-,16+,17-,18+/m0/s1	417.49530	[H][C@]1(C[C@H](C)C(=O)O1)[C@]1([H])CC[C@]2([H])N1CCC[C@@]1([H])O\\C([C@@H](C)[C@]21[H])=C1OC(=O)C(C)=C/1OC	C23H31NO6	JDGNFRYDHRYXNL-ROHJGGRPSA-N				pmid	21902195;	;formula	C23H31NO6
chebi:115210				N-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		ADNFOFPYARHFIV-VWKPWSFCSA-N	C23H35N3O5	InChI=1S/C23H35N3O5/c1-7-8-22(28)24-18-9-10-20-19(11-18)23(29)25(5)13-21(30-6)15(2)12-26(17(4)27)16(3)14-31-20/h9-11,15-16,21H,7-8,12-14H2,1-6H3,(H,24,28)/t15-,16+,21-/m1/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C	433.542		chebi:24995		lincs	LSM-26669;	;formula	C23H35N3O5
chebi:60914				sialoheptaosylceramide		sialoheptaosylceramides		chebi:28892		formula	
chebi:83864				(R)-lipoyl-AMP		C18H26N5O8PS2	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)CCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O	QWEGOCJRZOKSOE-ADUAKINBSA-N	535.53200	InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/t10-,11-,14-,15-,18-/m1/s1	5'-O-[({5-[(3R)-1,2-dithiolan-3-yl]pentanoyl}oxy)(hydroxy)phosphoryl]adenosine		chebi:55451		metacyc	LIPOYL-AMP;	;formula	C18H26N5O8PS2
chebi:93327				6-prop-2-enyl-4,5,7,8-tetrahydrothiazolo[4,5-d]azepin-2-amine		DHSSDEDRBUKTQY-UHFFFAOYSA-N	209.313	C=CCN1CCC2=C(CC1)SC(=N2)N	C10H15N3S	InChI=1S/C10H15N3S/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8/h2H,1,3-7H2,(H2,11,12)				lincs	LSM-3687;	;formula	C10H15N3S
chebi:31025				(+/-)-Homochelidonine		InChI=1S/C21H23NO5/c1-22-9-14-12(4-5-16(24-2)21(14)25-3)19-15(23)6-11-7-17-18(27-10-26-17)8-13(11)20(19)22/h4-5,7-8,15,19-20,23H,6,9-10H2,1-3H3/t15-,19-,20+/m0/s1	369.412	(+/-)-Homochelidonine	COc1ccc2[C@H]3[C@@H](O)Cc4cc5OCOc5cc4[C@H]3N(C)Cc2c1OC	C21H23NO5	MADYLZJCRKUBIK-RYGJVYDSSA-N				cas	476-33-5;	;kegg	C12257;	;knapsack	C00028351;	;formula	C21H23NO5
chebi:132270				cyprosulfamide		OAWUUPVZMNKZRY-UHFFFAOYSA-N	N-[[4-[(cyclopropylamino)carbonyl]phenyl]sulfonyl]-2-methoxybenzamide	C1(=CC=CC=C1OC)C(NS(C2=CC=C(C=C2)C(=O)NC3CC3)(=O)=O)=O	InChI=1S/C18H18N2O5S/c1-25-16-5-3-2-4-15(16)18(22)20-26(23,24)14-10-6-12(7-11-14)17(21)19-13-8-9-13/h2-7,10-11,13H,8-9H2,1H3,(H,19,21)(H,20,22)	374.413	N-[4-(cyclopropylcarbamoyl)phenylsulfonyl]-o-anisamide	N-{[4-(cyclopropylcarbamoyl)phenyl]sulfonyl}-2-methoxybenzamide	N-[4-(cyclopropylcarbamoyl)benzene-1-sulfonyl]-2-methoxybenzamide	C18H18N2O5S		chebi:90852		pesticides	cyprosulfamide;	;formula	C18H18N2O5S;	;cas	221667-31-8;	;agr	IND500686999;	;reaxys	11322594;	;pmid	25582601
chebi:102595				N-[(2R,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		536.620	InChI=1S/C29H36N4O6/c1-33-24-4-3-22(17-27(34)31-13-8-19-6-11-30-12-7-19)39-26(24)18-38-25-5-2-21(16-23(25)29(33)36)32-28(35)20-9-14-37-15-10-20/h2,5-7,11-12,16,20,22,24,26H,3-4,8-10,13-15,17-18H2,1H3,(H,31,34)(H,32,35)/t22-,24+,26+/m1/s1	XUZKWORPTAYLRR-CWDLOFLHSA-N	C29H36N4O6	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NCCC5=CC=NC=C5				lincs	LSM-13942;	;formula	C29H36N4O6
chebi:53412				poly(L-lysine) macromolecule		poly[(S)-lysine]	poly{imino[(2S)-2-amino-1-oxohexane-1,6-diyl]}	Poly(E-lysine)	PLL	(C8H18N2O)n	E-Polylysine	(S)-Poly(imino(2-amino-1-oxo-1,6-hexanediyl))	poly(L-lysine)		chebi:53411		cas	28211-04-3;	;pmid	26800898;	;formula	(C8H18N2O)n
chebi:35021				Trichloroethanol glucuronide		Urochloralic acid	O[C@@H]1[C@@H](O)[C@H](OCC(Cl)(Cl)Cl)O[C@@H]([C@H]1O)C(O)=O	IQOASJJGUQMXDW-GHQVIJFQSA-N	C8H11Cl3O7	325.528	InChI=1S/C8H11Cl3O7/c9-8(10,11)1-17-7-4(14)2(12)3(13)5(18-7)6(15)16/h2-5,7,12-14H,1H2,(H,15,16)/t2-,3-,4+,5-,7+/m0/s1	2,2,2-trichloroethyl beta-D-Glucopyranosiduronic acid	Trichloroethanol glucuronide		chebi:24302		cas	97-25-6;	;kegg	C14869;	;formula	C8H11Cl3O7
chebi:86744				lignin cw compound-2050		C24H28O8	InChI=1S/C24H28O8/c1-5-31-21(27)12-16-14-11-20(30-4)18(26)10-15(14)22(23(16)24(28)32-6-2)13-7-8-17(25)19(9-13)29-3/h7-11,16,22-23,25-26H,5-6,12H2,1-4H3/t16?,22-,23?/m1/s1	LBLMHKVQEJAUHQ-AVBDTAHFSA-N	CCOC(CC1C2=CC(=C(C=C2[C@@H](C=3C=CC(=C(C3)OC)O)C1C(=O)OCC)O)OC)=O	444.178417856		chebi:51683		formula	C24H28O8
chebi:100838				2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-(2,2,2-trifluoroethylsulfonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-fluorophenyl)acetamide		CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)CC(F)(F)F)CC(=O)NC4=CC(=CC=C4)F	JANDXLXOJLINPI-SLYNCCJLSA-N	559.532	InChI=1S/C24H25F4N3O6S/c1-31-19-7-6-17(11-22(32)29-15-4-2-3-14(25)9-15)37-21(19)12-36-20-8-5-16(10-18(20)23(31)33)30-38(34,35)13-24(26,27)28/h2-5,8-10,17,19,21,30H,6-7,11-13H2,1H3,(H,29,32)/t17-,19+,21-/m1/s1	C24H25F4N3O6S		chebi:35358		lincs	LSM-12212;	;formula	C24H25F4N3O6S
chebi:103115				2-[(2R,5S,6R)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[3-(4-morpholinyl)propyl]acetamide		C23H34N4O7	InChI=1S/C23H34N4O7/c28-14-21-18(26-23(30)25-16-2-5-19-20(12-16)33-15-32-19)4-3-17(34-21)13-22(29)24-6-1-7-27-8-10-31-11-9-27/h2,5,12,17-18,21,28H,1,3-4,6-11,13-15H2,(H,24,29)(H2,25,26,30)/t17-,18+,21+/m1/s1	WGFFUWNETOGMCB-LQWHRVPQSA-N	C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCCCN2CCOCC2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	478.540				lincs	LSM-14460;	;formula	C23H34N4O7
chebi:85621				3-oxoalanine residue		85.062	C3H3NO2	*N[C@@H](C=O)C(*)=O				pmid	18004875;	;formula	C3H3NO2
chebi:42098		chebi:38020	chebi:42096		digoxigenin		3beta,12beta,14-trihydroxy-5beta-card-20(22)-enolide	InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1	C23H34O5	SHIBSTMRCDJXLN-KCZCNTNESA-N	[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2	390.51306		chebi:36836	chebi:35348		wikipedia	Digoxigenin;	;pdbechem	DOG;	;hmdb	HMDB60731;	;formula	390.51306	C23H34O5;	;lipid_maps_instance	LMST01120008;	;cas	1672-46-4;	;pmid	23383657	9470094	23344238	10438974	8080093
chebi:94851				N-[(3R,9S,10S)-9-[[[anilino(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C36H52N4O6	636.823	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4	LCGKYSOTAAWDQI-ZJXZHUIYSA-N	InChI=1S/C36H52N4O6/c1-25-22-40(26(2)24-41)35(43)31-21-30(37-34(42)28-14-7-5-8-15-28)18-19-32(31)46-27(3)13-11-12-20-45-33(25)23-39(4)36(44)38-29-16-9-6-10-17-29/h6,9-10,16-19,21,25-28,33,41H,5,7-8,11-15,20,22-24H2,1-4H3,(H,37,42)(H,38,44)/t25-,26+,27+,33+/m0/s1		chebi:24995		lincs	LSM-6070;	;formula	C36H52N4O6
chebi:91823				3-hydroxy-2-(5-thiophen-2-yl-2-furanyl)-1,2-dihydroquinazolin-4-one		C16H12N2O3S	312.345	IIAWFCSWILLFRY-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=O)N(C(N2)C3=CC=C(O3)C4=CC=CS4)O	InChI=1S/C16H12N2O3S/c19-16-10-4-1-2-5-11(10)17-15(18(16)20)13-8-7-12(21-13)14-6-3-9-22-14/h1-9,15,17,20H				lincs	LSM-1737;	;formula	C16H12N2O3S
chebi:108818				4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(1-oxo-2-phenylethyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid		VWLXYKZHRWDJAR-ZRLASMASSA-N	InChI=1S/C33H39N3O6/c1-22-18-36(23(2)21-37)32(39)17-27-16-28(34-31(38)15-24-7-5-4-6-8-24)13-14-29(27)42-30(22)20-35(3)19-25-9-11-26(12-10-25)33(40)41/h4-14,16,22-23,30,37H,15,17-21H2,1-3H3,(H,34,38)(H,40,41)/t22-,23-,30-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	573.681	C33H39N3O6		chebi:22160		lincs	LSM-20217;	;formula	C33H39N3O6
chebi:122162				4-amino-2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylthio]-5-pyrimidinecarboxylic acid ethyl ester		416.434	VLJAIEKCUCADNF-UHFFFAOYSA-N	C17H17FN8O2S	InChI=1S/C17H17FN8O2S/c1-2-28-14(27)11-7-21-17(25-13(11)19)29-8-12-23-15(20)26-16(24-12)22-10-5-3-9(18)4-6-10/h3-7H,2,8H2,1H3,(H2,19,21,25)(H3,20,22,23,24,26)	CCOC(=O)C1=CN=C(N=C1N)SCC2=NC(=NC(=N2)NC3=CC=C(C=C3)F)N		chebi:78574		lincs	LSM-33605;	;formula	C17H17FN8O2S
chebi:63736				diadenosyl hexaphosphate		diadenosyl hexaphosphates		chebi:64603		
chebi:130334				N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		VYCOOHAMPRTWAW-KTTQJHDCSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO	C43H53N5O5	719.913	InChI=1S/C43H53N5O5/c1-30-26-48(31(2)29-49)43(52)25-35-24-36(45-41(50)16-8-5-9-17-42(51)46-38-15-11-10-14-37(38)44)22-23-39(35)53-40(30)28-47(3)27-32-18-20-34(21-19-32)33-12-6-4-7-13-33/h4,6-7,10-15,18-24,30-31,40,49H,5,8-9,16-17,25-29,44H2,1-3H3,(H,45,50)(H,46,51)/t30-,31-,40-/m1/s1				lincs	LSM-41883;	;formula	C43H53N5O5
chebi:30727				diperoxidochromium		InChI=1S/Cr.2O2/c;2*1-2/q+4;2*-2	115.99370	diperoxidochromium	VREOWBWJKZXEHG-UHFFFAOYSA-N	O1O[Cr]11OO1	[Cr(O2)2]	diperoxidochromium(IV)	CrO4				formula	CrO4
chebi:130800				N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide		C26H33FN2O6S2	CZHSEBKISOBDGL-MHPIHPPYSA-N	InChI=1S/C26H33FN2O6S2/c1-18-15-29(19(2)17-30)37(33,34)26-13-8-21(20-6-4-5-7-20)14-24(26)35-25(18)16-28(3)36(31,32)23-11-9-22(27)10-12-23/h6,8-14,18-19,25,30H,4-5,7,15-17H2,1-3H3/t18-,19-,25-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	552.682		chebi:35358		lincs	LSM-42349;	;formula	C26H33FN2O6S2
chebi:70427				Buxalongifolamidine		InChI=1S/C35H50N2O5/c1-22(37(6)7)30-27(42-23(2)39)20-34(5)26-13-14-28-32(3,21-38)29(36-31(40)24-11-9-8-10-12-24)16-18-35(28,41)19-25(26)15-17-33(30,34)4/h8-12,15-16,18,22,26-30,38,41H,13-14,17,19-21H2,1-7H3,(H,36,40)/t22-,26+,27+,28-,29-,30-,32-,33+,34-,35-/m0/s1	SQULXMOMDPJQNT-QCFSPYGNSA-N	578.78190	[H][C@@]12CC[C@@]3([H])[C@](C)(CO)[C@@H](NC(=O)c4ccccc4)C=C[C@]3(O)CC1=CC[C@]1(C)[C@@]([H])([C@H](C)N(C)C)[C@@H](C[C@@]21C)OC(C)=O	C35H50N2O5				pmid	20954721;	;formula	C35H50N2O5
chebi:34493				8-Hydroxybenzo[a]pyrene		InChI=1S/C20H12O/c21-16-7-9-17-15(11-16)10-14-5-4-12-2-1-3-13-6-8-18(17)20(14)19(12)13/h1-11,21H	C20H12O	OWEZWMDNHHTXJU-UHFFFAOYSA-N	Oc1ccc2c(c1)cc1ccc3cccc4ccc2c1c34	8-Hydroxybenzo[a]pyrene	268.309				cas	13345-26-1;	;kegg	C14557;	;formula	C20H12O
chebi:93702				1-[4-[4-[(3-methylphenyl)methylamino]phenyl]-1-piperazinyl]ethanone		InChI=1S/C20H25N3O/c1-16-4-3-5-18(14-16)15-21-19-6-8-20(9-7-19)23-12-10-22(11-13-23)17(2)24/h3-9,14,21H,10-13,15H2,1-2H3	323.433	FHJRAJAFJSVQFJ-UHFFFAOYSA-N	C20H25N3O	CC1=CC(=CC=C1)CNC2=CC=C(C=C2)N3CCN(CC3)C(=O)C				lincs	LSM-4186;	;formula	C20H25N3O
chebi:38352				cis-2-oxohex-4-enoic acid		XGNKMQBCAVIQOR-IHWYPQMZSA-N	(4Z)-2-oxohex-4-enoic acid	128.12592	(Z)-2-oxo-4-hexenoic acid	C6H8O3	C\\C=C/CC(=O)C(O)=O	InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2-		chebi:38353		beilstein	2075122;	;formula	C6H8O3
chebi:9754				tris		Tris buffer	2-Amino-2-(hydroxymethyl)-1,3-propanediol	Tromethamine	2-amino-2-(hydroxymethyl)propane-1,3-diol	Tris-base	Tris base	1,1,1-tris(hydroxymethyl)methanamine	aminotris(hydroxymethyl)methane	Tris	tris(hydroxymethyl)aminomethane	LENZDBCJOHFCAS-UHFFFAOYSA-N	C4H11NO3	InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2	Trizma	NC(CO)(CO)CO	Tris amino	THAM	121.13500	Trometamol				wikipedia	Tris;	;beilstein	741883;	;pdbechem	TRS;	;kegg	C07182	D00396;	;formula	C4H11NO3;	;gmelin	217857;	;cas	77-86-1;	;drugbank	DB03754;	;pmid	22553829;	;reaxys	741883
chebi:106701				(5S,6R,9R)-14-[(4-chlorophenyl)sulfonylamino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		InChI=1S/C27H37ClN4O6S/c1-17(2)29-27(34)32-14-18(3)25(37-6)15-31(5)26(33)23-12-9-21(13-24(23)38-16-19(32)4)30-39(35,36)22-10-7-20(28)8-11-22/h7-13,17-19,25,30H,14-16H2,1-6H3,(H,29,34)/t18-,19-,25-/m1/s1	JVEUQFVGQSVVLY-MPCDZSKCSA-N	581.126	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	C27H37ClN4O6S		chebi:24995		lincs	LSM-18059;	;formula	C27H37ClN4O6S
chebi:32121				Saquinavir mesylate		IRHXGOXEBNJUSN-YOXDLBRISA-N	Saquinavir mesylate	InChI=1S/C38H50N6O5.CH4O3S/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-5(2,3)4/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);1H3,(H,2,3,4)/t26-,27+,30-,31-,32-,33+;/m0./s1	766.949	C38H50N6O5.CH4O3S	CS(O)(=O)=O.CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1	Saquinavir mesilate				cas	149845-06-7;	;kegg	D01160	C12560;	;formula	C38H50N6O5.CH4O3S
chebi:9360				Supinidine		139.195	InChI=1S/C8H13NO/c10-6-7-3-5-9-4-1-2-8(7)9/h3,8,10H,1-2,4-6H2/t8-/m0/s1	Supinidine	C8H13NO	XMJAZPFSQQKHEG-QMMMGPOBSA-N	OCC1=CCN2CCC[C@@H]12				cas	551-59-7;	;kegg	C10400;	;knapsack	C00002120;	;formula	C8H13NO
chebi:113531				acetic acid [4-[2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] ester		CC(=O)OC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)OC(=O)C)OC(=O)C	PDAYUJSOJIMKIS-UHFFFAOYSA-N	C20H18O6	354.354	InChI=1S/C20H18O6/c1-13(21)24-18-8-6-16(7-9-18)4-5-17-10-19(25-14(2)22)12-20(11-17)26-15(3)23/h4-12H,1-3H3				lincs	LSM-24945;	;formula	C20H18O6
chebi:97080				1-[(2S,3S,6R)-6-[2-[4-(3-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propylurea		C20H28FN5O3	405.467	InChI=1S/C20H28FN5O3/c1-2-9-22-20(28)23-17-7-6-16(29-19(17)13-27)8-10-26-12-18(24-25-26)14-4-3-5-15(21)11-14/h3-5,11-12,16-17,19,27H,2,6-10,13H2,1H3,(H2,22,23,28)/t16-,17+,19-/m1/s1	BSYBIQMXMHXRRQ-ZIFCJYIRSA-N	CCCNC(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CCN2C=C(N=N2)C3=CC(=CC=C3)F				lincs	LSM-8459;	;formula	C20H28FN5O3
chebi:106263				(2S,3R)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3F)O[C@@H]1CNC)[C@H](C)CO	NUAJGQJLZRKPPD-WHSLLNHNSA-N	InChI=1S/C23H26FN3O3/c1-15-13-27(16(2)14-28)23(29)19-10-17(8-9-18-6-4-5-7-20(18)24)11-26-22(19)30-21(15)12-25-3/h4-7,10-11,15-16,21,25,28H,12-14H2,1-3H3/t15-,16-,21-/m1/s1	C23H26FN3O3	411.470				lincs	LSM-17624;	;formula	C23H26FN3O3
chebi:97416				N-[(2S,4aS,12aR)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-fluorobenzamide		InChI=1S/C25H28FN3O5/c1-28(2)23(30)13-18-9-10-20-22(34-18)14-33-21-11-8-17(12-19(21)25(32)29(20)3)27-24(31)15-4-6-16(26)7-5-15/h4-8,11-12,18,20,22H,9-10,13-14H2,1-3H3,(H,27,31)/t18-,20-,22-/m0/s1	C25H28FN3O5	VIDGDBZXEWMIQL-VCOUNFBDSA-N	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)F)CC(=O)N(C)C	469.506				lincs	LSM-8795;	;formula	C25H28FN3O5
chebi:46932				dihydrocapsaicin		InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)	N-(4-hydroxy-3-methoxybenzyl)-8-methylnonanamide	C18H29NO3	8-methyl-N-vanillylnonanamide	XJQPQKLURWNAAH-UHFFFAOYSA-N	6,7-Dihydrocapsaicin	COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O	307.42780		chebi:46931		cas	19408-84-5;	;beilstein	2815150;	;lincs	LSM-37095;	;kegg	C16952;	;formula	C18H29NO3
chebi:114132				2-fluoro-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO	TXBXSWUOPNBBNR-OWOAZTCBSA-N	556.648	InChI=1S/C29H33FN2O6S/c1-19-16-32(20(2)18-33)39(35,36)28-13-12-22(21-8-7-9-23(14-21)37-4)15-26(28)38-27(19)17-31(3)29(34)24-10-5-6-11-25(24)30/h5-15,19-20,27,33H,16-18H2,1-4H3/t19-,20-,27+/m0/s1	C29H33FN2O6S				lincs	LSM-25563;	;formula	C29H33FN2O6S
chebi:27677		chebi:1829	chebi:20365		4-fluorobenzoyl-CoA		S-4-fluorobenzoyl CoA	ORILDBXADZMSHG-TYHXJLICSA-N	4-fluorobenzoylcoenzyme A	4-fluorobenzoyl-coenzyme A	InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1	4-Fluorobenzoyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(F)cc1	C28H39FN7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-fluorobenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	S-4-fluorobenzoyl coenzyme A	889.63193		chebi:24072		kegg	C02802;	;reaxys	8399074;	;formula	C28H39FN7O17P3S;	;pmid	12044179
chebi:35050				ZAPA		3-((aminoiminomethyl)thio)-2-propenoic acid	C4H6N2O2S	(2Z)-3-(carbamimidoylsulfanyl)prop-2-enoic acid	QEYNZJBVNYDZKZ-UPHRSURJSA-N	InChI=1S/C4H6N2O2S/c5-4(6)9-2-1-3(7)8/h1-2H,(H3,5,6)(H,7,8)/b2-1-	146.16800	NC(=N)S\\C=C/C(O)=O	(Z)-3-((Aminoiminomethyl)thio)-2-propenoic acid		chebi:25384		cas	92138-10-8;	;kegg	C13695;	;reaxys	3537518;	;formula	C4H6N2O2S
chebi:8827				Rhipocephalin		CC(=O)O\\C=C\\C(C(C\\C=C(C)\\C=C\\C=C(C)C)OC(C)=O)=C\\OC(C)=O	376.444	BQBCCTYBKVNOPS-ZRRPUCMRSA-N	C21H28O6	InChI=1S/C21H28O6/c1-15(2)8-7-9-16(3)10-11-21(27-19(6)24)20(14-26-18(5)23)12-13-25-17(4)22/h7-10,12-14,21H,11H2,1-6H3/b9-7+,13-12+,16-10+,20-14-	Rhipocephalin				cas	71135-78-9;	;kegg	C09714;	;knapsack	C00003177;	;formula	C21H28O6
chebi:81766				hexaconazole		Hexastar	(RS)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol	rac-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol	Sitara	Contaf	C14H17Cl2N3O	rac-alpha-butyl-alpha-(2,4-dichlorophenyl)-1H-1,2,4-triazole-1-ethanol	rac-hexaconazole	(+-)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol	314.21000	Chlortriafol	(+-)-alpha-butyl-alpha-(2,4-dichlorophenyl)-1H-1,2,4-triazole-1-ethanol	PP 523	rac-(2R)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol	(+-)-hexaconazole				wikipedia	Hexaconazole;	;pesticides	hexaconazole;	;kegg	C18466;	;formula	C14H17Cl2N3O;	;cas	79983-71-4;	;pmid	19142910	22851367	22309697	18608253	21208683	23335346	23512545	10968606	23685399	22730115	24206830	21533586	22278909	24027055	15825196;	;reaxys	8155068	8328399
chebi:31826				Metenolone enanthate		C27H42O3	Metenolone enanthate	Primobolan depot (TN)	Methenolone enanthate				cas	303-42-4;	;kegg	D01301;	;formula	C27H42O3
chebi:68440				2-methylnicotinamide		JRYYVMDEUJQWRO-UHFFFAOYSA-N	136.15120	InChI=1S/C7H8N2O/c1-5-6(7(8)10)3-2-4-9-5/h2-4H,1H3,(H2,8,10)	C7H8N2O	2-methylpyridine-3-carboxamide	Cc1ncccc1C(N)=O		chebi:25529		reaxys	114378;	;formula	C7H8N2O;	;pmid	22770225
chebi:97834				N-[(2S,4aR,12aS)-2-[2-(3-methoxyanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide		C29H35N3O7	VRPVHEJOGHTQDQ-GGBSJPMNSA-N	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NC5=CC(=CC=C5)OC	537.605	InChI=1S/C29H35N3O7/c1-32-24-8-7-22(16-27(33)30-19-4-3-5-21(14-19)36-2)39-26(24)17-38-25-9-6-20(15-23(25)29(32)35)31-28(34)18-10-12-37-13-11-18/h3-6,9,14-15,18,22,24,26H,7-8,10-13,16-17H2,1-2H3,(H,30,33)(H,31,34)/t22-,24+,26+/m0/s1		chebi:13248		lincs	LSM-9213;	;formula	C29H35N3O7
chebi:127245				(1S)-1'-[(2,5-difluorophenyl)methyl]-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		536.546	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)CC5=C(C=CC(=C5)F)F)C(=O)NC6=CC=C(C=C6)F)CO	C29H27F3N4O3	BJRYPPFZJFOGRI-RUZDIDTESA-N	InChI=1S/C29H27F3N4O3/c1-39-21-7-8-22-24(11-21)34-27-25(13-37)36(28(38)33-20-5-2-18(30)3-6-20)16-29(26(22)27)14-35(15-29)12-17-10-19(31)4-9-23(17)32/h2-11,25,34,37H,12-16H2,1H3,(H,33,38)/t25-/m1/s1				lincs	LSM-38805;	;formula	C29H27F3N4O3
chebi:129594				(8S,9S,10S)-9-[4-(1-cyclohexenyl)phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)C(=O)NC5=CC=CC=C5F	C28H34FN3O2	463.588	MIUQLUUYKGWAGV-PFBJBMPXSA-N	InChI=1S/C28H34FN3O2/c29-23-10-4-5-11-24(23)30-28(34)31-16-6-7-17-32-25(18-31)27(26(32)19-33)22-14-12-21(13-15-22)20-8-2-1-3-9-20/h4-5,8,10-15,25-27,33H,1-3,6-7,9,16-19H2,(H,30,34)/t25-,26-,27+/m1/s1				lincs	LSM-41145;	;formula	C28H34FN3O2
chebi:80507				Citronellate		Citronellic acid	GJWSUKYXUMVMGX-UHFFFAOYSA-N	3,7-Dimethyl-6-octenoic acid	InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)	CC(CCC=C(C)C)CC(O)=O	C10H18O2	170.24870				cas	502-47-6;	;kegg	C16462;	;formula	C10H18O2
chebi:114519				N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]acetamide		C19H19N5O3S4	InChI=1S/C19H19N5O3S4/c1-3-28-19-23-22-17(31-19)21-14(25)10-30-18-20-11-8-9-29-15(11)16(26)24(18)12-6-4-5-7-13(12)27-2/h4-7H,3,8-10H2,1-2H3,(H,21,22,25)	CCSC1=NN=C(S1)NC(=O)CSC2=NC3=C(C(=O)N2C4=CC=CC=C4OC)SCC3	493.651	GJFOFDOUFIECBT-UHFFFAOYSA-N				lincs	LSM-25980;	;formula	C19H19N5O3S4
chebi:104148				1-(5-methoxy-1H-indol-3-yl)-2-[(4-methyl-2-thiazolyl)amino]ethanone		C15H15N3O2S	InChI=1S/C15H15N3O2S/c1-9-8-21-15(18-9)17-7-14(19)12-6-16-13-4-3-10(20-2)5-11(12)13/h3-6,8,16H,7H2,1-2H3,(H,17,18)	CC1=CSC(=N1)NCC(=O)C2=CNC3=C2C=C(C=C3)OC	301.365	RQNGOUSHTRNNBP-UHFFFAOYSA-N				lincs	LSM-15507;	;formula	C15H15N3O2S
chebi:120219				3-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxanyl]benzamide		COC1=CC=C(C=C1)CNC(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	430.470	DVYXTDYPIFUIBC-PCCBWWKXSA-N	InChI=1S/C23H27FN2O5/c1-30-18-7-5-15(6-8-18)13-25-22(28)12-19-9-10-20(21(14-27)31-19)26-23(29)16-3-2-4-17(24)11-16/h2-8,11,19-21,27H,9-10,12-14H2,1H3,(H,25,28)(H,26,29)/t19-,20-,21+/m0/s1	C23H27FN2O5				lincs	LSM-31662;	;formula	C23H27FN2O5
chebi:6693				Marchantin A		LLMFFOXSSQHNFR-UHFFFAOYSA-N	440.488	Oc1cc2CCc3cccc(Oc4c(O)cccc4CCc4ccc(Oc(c2)c1O)cc4)c3	Marchantin A	C28H24O5	InChI=1S/C28H24O5/c29-24-6-2-4-21-12-9-18-10-13-22(14-11-18)32-26-17-20(16-25(30)27(26)31)8-7-19-3-1-5-23(15-19)33-28(21)24/h1-6,10-11,13-17,29-31H,7-9,12H2				cas	88418-46-6;	;kegg	C10270;	;knapsack	C00002890;	;formula	C28H24O5
chebi:116776				N2-(4-fluorophenyl)-6-[[4-(2-pyridinyl)-1-piperazinyl]methyl]-1,3,5-triazine-2,4-diamine		C19H21FN8	InChI=1S/C19H21FN8/c20-14-4-6-15(7-5-14)23-19-25-16(24-18(21)26-19)13-27-9-11-28(12-10-27)17-3-1-2-8-22-17/h1-8H,9-13H2,(H3,21,23,24,25,26)	C1CN(CCN1CC2=NC(=NC(=N2)NC3=CC=C(C=C3)F)N)C4=CC=CC=N4	380.423	YHQWJNLLOVRYIG-UHFFFAOYSA-N				lincs	LSM-28228;	;formula	C19H21FN8
chebi:102129				(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		552.609	XOJAHRJNCMVABE-GUXCAODWSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	C23H35F3N4O6S	InChI=1S/C23H35F3N4O6S/c1-14(2)27-22(32)30-10-15(3)20(35-6)11-29(5)21(31)18-9-17(7-8-19(18)36-12-16(30)4)28-37(33,34)13-23(24,25)26/h7-9,14-16,20,28H,10-13H2,1-6H3,(H,27,32)/t15-,16+,20+/m1/s1		chebi:24995		lincs	LSM-13489;	;formula	C23H35F3N4O6S
chebi:123550				2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[oxo(pyridin-4-yl)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid		InChI=1S/C14H16N2O5/c17-8-12-11(2-1-10(21-12)7-13(18)19)16-14(20)9-3-5-15-6-4-9/h1-6,10-12,17H,7-8H2,(H,16,20)(H,18,19)/t10-,11-,12+/m0/s1	C1=C[C@@H]([C@H](O[C@@H]1CC(=O)O)CO)NC(=O)C2=CC=NC=C2	IZKTYYLZYIIGGX-SDDRHHMPSA-N	C14H16N2O5	292.288		chebi:26420	chebi:33859		lincs	LSM-34992;	;formula	C14H16N2O5
chebi:65063				cyclo(L-tyrosyl-L-tyrosyl)		cYY	cyclo-(L-Tyr-L-Tyr)	cyclo(L-tyrosyl-L-tyrosine)	326.34650	Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1	NGPCLOGFGKJCBP-HOTGVXAUSA-N	cyclo-(L-tyrosyl-L-tyrosine)	cyclo(L-tyrosyl-L-tyrosyl)	cyclo(Tyr-Tyr)	cyclo-(L-Tyr)2	C18H18N2O4	(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione	(3S)-cis-3,6-bis-(4-hydroxy-benzyl)-piperazine-2,5-dione	InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1	cyclodi-L-tyrosine		chebi:65048		cas	10125-11-8;	;pmid	21325056	19430487	20852636;	;formula	C18H18N2O4;	;reaxys	94441
chebi:76562				(2E,13Z)-icosadienoyl-CoA(4-)		(2E,13Z)-eicosadienoyl-CoA(4-)	1053.98600	CCCCCC\\C=C/CCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	2trans,13cis-eicosadienoyl-coenzyme A(4-)	UODBMTONMVKPGP-XGJFVXMKSA-J	(2E,13Z)-eicosadienoyl-CoA	(2E,13Z)-icosadienoyl-coenzyme A(4-)	C41H66N7O17P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,13Z)-icosa-2,13-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	2trans,13cis-icosadienoyl-coenzyme A(4-)	(2E,13Z)-eicosadienoyl-coenzyme A(4-)	2trans,13cis-eicosadienoyl-CoA(4-)	InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h9-10,20-21,28-30,34-36,40,51-52H,4-8,11-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b10-9-,21-20+/t30-,34-,35-,36+,40-/m1/s1	2trans,13cis-icosadienoyl-CoA(4-)		chebi:58856		formula	C41H66N7O17P3S
chebi:93725				4-fluorobenzoic acid 4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		InChI=1S/C19H12F2N2O3S/c20-15-8-6-13(7-9-15)18(24)25-10-1-2-11-27-19-23-22-17(26-19)14-4-3-5-16(21)12-14/h3-9,12H,10-11H2	C19H12F2N2O3S	386.374	YDPIGORIELAHMG-UHFFFAOYSA-N	C1=CC(=CC(=C1)F)C2=NN=C(O2)SCC#CCOC(=O)C3=CC=C(C=C3)F		chebi:36054		lincs	LSM-4218;	;formula	C19H12F2N2O3S
chebi:92750				N-(4-ethoxyphenyl)-4-[hydroxy(diphenyl)methyl]-1-piperidinecarbothioamide		InChI=1S/C27H30N2O2S/c1-2-31-25-15-13-24(14-16-25)28-26(32)29-19-17-23(18-20-29)27(30,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23,30H,2,17-20H2,1H3,(H,28,32)	PMEQBGAGFZDWQX-UHFFFAOYSA-N	CCOC1=CC=C(C=C1)NC(=S)N2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O	446.606	C27H30N2O2S				lincs	LSM-2945;	;formula	C27H30N2O2S
chebi:7712				Obaberine		C38H42N2O6	Obaberine	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)18-24-9-12-31(41-3)33(19-24)45-27-10-7-23(8-11-27)17-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m1/s1	622.751	FBCXFKWMGIWMJQ-IHLOFXLRSA-N	COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(Oc5c(OC)c(OC)cc6CCN(C)[C@@H](Cc7ccc(Oc1c2)cc7)c56)cc34				cas	1263-80-5;	;kegg	C09596;	;knapsack	C00001895;	;formula	C38H42N2O6
chebi:83859				dalnigrein(1-)		C19H17O7	dalnigrein	357.33460	6-methoxy-4-oxo-3-(2,4,5-trimethoxyphenyl)-4H-chromen-7-olate	COc1cc2c(cc1[O-])occ(-c1cc(OC)c(OC)cc1OC)c2=O	InChI=1S/C19H18O7/c1-22-14-8-18(25-4)17(24-3)5-10(14)12-9-26-15-7-13(20)16(23-2)6-11(15)19(12)21/h5-9,20H,1-4H3/p-1	HCBHUSZRPOFQMN-UHFFFAOYSA-M				formula	C19H17O7
chebi:52977		chebi:52959	chebi:52370		3-oxohexacosanoyl-CoA		3-oxocerotoyl-CoA	1160.19200	CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t36-,40-,41-,42+,46-/m1/s1	VOMUIFOBQMYJPJ-CPIGOPAHSA-N	C47H84N7O18P3S	3-ketohexacosanoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxohexacosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}	3-ketohexacosanoyl-CoA	3-oxohexacosanoyl-coenzyme A	3-ketocerotoyl-CoA		chebi:61910	chebi:15489		formula	1160.19200	C47H84N7O18P3S
chebi:87389				chromoxane cyanin R free acid		InChI=1S/C23H18O9S/c1-11-7-13(9-16(20(11)24)22(26)27)19(15-5-3-4-6-18(15)33(30,31)32)14-8-12(2)21(25)17(10-14)23(28)29/h3-10,24H,1-2H3,(H,26,27)(H,28,29)(H,30,31,32)/b19-14+	470.44900	CC1=C\\C(C=C(C(O)=O)C1=O)=C(\\c1cc(C)c(O)c(c1)C(O)=O)c1ccccc1S(O)(=O)=O	KXOWVZNVTQLQPD-XMHGGMMESA-N	C23H18O9S	5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid		chebi:25389	chebi:33555		reaxys	2230086;	;formula	C23H18O9S
chebi:124414				N-[(2R,3S)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		PUSPJJJYURZHGK-RPPIVITFSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	608.607	InChI=1S/C29H35F3N4O7/c1-17-13-36(18(2)15-37)27(39)11-19-10-20(33-26(38)8-9-29(30,31)32)4-6-22(19)43-25(17)14-35(3)28(40)34-21-5-7-23-24(12-21)42-16-41-23/h4-7,10,12,17-18,25,37H,8-9,11,13-16H2,1-3H3,(H,33,38)(H,34,40)/t17-,18-,25-/m0/s1	C29H35F3N4O7				lincs	LSM-35856;	;formula	C29H35F3N4O7
chebi:5953				Ipodate Sodium		Sodium iopodate	C12H12I3N2O2.Na	Ipodate Sodium				cas	1221-56-3;	;kegg	D01015;	;formula	C12H12I3N2O2.Na
chebi:55524				monoethylglycinexylidide hydrochloride		N-(2,6-dimethylphenyl)-N(2)-ethylglycinamide hydrochloride	MEGX	Cl.CCNCC(=O)Nc1c(C)cccc1C	KPXFVVHMUVBVGI-UHFFFAOYSA-N	InChI=1S/C12H18N2O.ClH/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3;/h5-7,13H,4,8H2,1-3H3,(H,14,15);1H	242.74500	C12H19ClN2O	MEGX hydrochloride				beilstein	3727115;	;pmid	9989796;	;formula	C12H19ClN2O;	;reaxys	3727115
chebi:79572				7-hydroxy-3-(4-methoxyphenyl)-4-methylcoumarin		7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-2-one	282.29070	C17H14O4	InChI=1S/C17H14O4/c1-10-14-8-5-12(18)9-15(14)21-17(19)16(10)11-3-6-13(20-2)7-4-11/h3-9,18H,1-2H3	COc1ccc(cc1)-c1c(C)c2ccc(O)cc2oc1=O	MJQHCKOMFMGCQG-UHFFFAOYSA-N		chebi:25235		kegg	C15052;	;reaxys	253332;	;formula	C17H14O4
chebi:117986				3-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		C1COCCN1C(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	C19H23FN2O5	SVHHNONGWSEYCY-IXDOHACOSA-N	378.395	InChI=1S/C19H23FN2O5/c20-14-3-1-2-13(10-14)19(25)21-16-5-4-15(27-17(16)12-23)11-18(24)22-6-8-26-9-7-22/h1-5,10,15-17,23H,6-9,11-12H2,(H,21,25)/t15-,16+,17-/m1/s1				lincs	LSM-29435;	;formula	C19H23FN2O5
chebi:126110				LSM-37677		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C	QSJJIXXWPSYZRO-IAECCPNBSA-N	C23H31N3O5	429.510	InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-11-16(12-24)5-7-19(18)30-10-9-17-6-8-20(29-4)21(31-17)14-26(3)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17+,20+,21-/m0/s1		chebi:24995		lincs	LSM-37677;	;formula	C23H31N3O5
chebi:111745				N-[[(2S,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide		NGTZGERAXWJDKM-QEEYODRMSA-N	494.606	C23H34N4O6S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO	InChI=1S/C23H34N4O6S/c1-14-11-27(15(2)13-28)23(29)18-9-8-10-19(25(5)6)21(18)32-20(14)12-26(7)34(30,31)22-16(3)24-33-17(22)4/h8-10,14-15,20,28H,11-13H2,1-7H3/t14-,15+,20-/m1/s1		chebi:23665		lincs	LSM-23159;	;formula	C23H34N4O6S
chebi:17968		chebi:22946	chebi:13924		butyrate		butyrate	InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1	n-butanoate	propanecarboxylate	CH3-[CH2]2-COO(-)	1-propanecarboxylate	87.09718	butanate	n-butyrate	1-butanoate	propylformate	butanoic acid, ion(1-)	C4H7O2	FERIUCNNQQJTOY-UHFFFAOYSA-M	1-butyrate	butanoate	CCCC([O-])=O		chebi:78115		pmid	7496326	17190852;	;beilstein	3601060;	;kegg	C00246;	;formula	C4H7O2;	;gmelin	324289;	;um-bbd_compid	c0035;	;cas	461-55-2;	;metacyc	BUTYRIC_ACID;	;reaxys	3601060
chebi:129966				2-fluoro-N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-methylbenzamide		384.445	CCC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(C)C(=O)C3=CC=CC=C3F	JELGKZCIOQUBDC-ZJOUEHCJSA-N	InChI=1S/C22H25FN2O3/c1-3-20(27)25-18(21(19(25)14-26)15-9-5-4-6-10-15)13-24(2)22(28)16-11-7-8-12-17(16)23/h4-12,18-19,21,26H,3,13-14H2,1-2H3/t18-,19-,21-/m0/s1	C22H25FN2O3				lincs	LSM-41517;	;formula	C22H25FN2O3
chebi:36165				pimelate(2-)		heptanedioate	InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-2	WLJVNTCWHIRURA-UHFFFAOYSA-L	[O-]C(=O)CCCCCC([O-])=O	C7H10O4	158.15190		chebi:133773	chebi:28965		beilstein	3905193;	;metacyc	CPD-205;	;gmelin	363895;	;formula	C7H10O4;	;reaxys	3905193
chebi:124270				3-cyclohexyl-1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[[(4-methoxyanilino)-oxomethyl]amino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		581.704	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	C31H43N5O6	RJROVUFZJIAJHT-GGJMMHKRSA-N	InChI=1S/C31H43N5O6/c1-20-17-36(21(2)19-37)29(38)26-16-24(33-30(39)32-23-10-13-25(41-4)14-11-23)12-15-27(26)42-28(20)18-35(3)31(40)34-22-8-6-5-7-9-22/h10-16,20-22,28,37H,5-9,17-19H2,1-4H3,(H,34,40)(H2,32,33,39)/t20-,21+,28+/m1/s1				lincs	LSM-35712;	;formula	C31H43N5O6
chebi:57773				N-(carboxylatomethyl)-D-alanine		(2R)-2-[(carboxylatomethyl)ammonio]propanoate	(2R)-2-[(carboxylatomethyl)azaniumyl]propanoate	XYUPSBLFPTWJLC-GSVOUGTGSA-M	C5H8NO4	146.12130	N-(carboxylatomethyl)-D-alanine(1-)	InChI=1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-/m1/s1	N-(carboxylatomethyl)-D-alanine anion	C[C@@H]([NH2+]CC([O-])=O)C([O-])=O		chebi:33558		formula	C5H8NO4
chebi:107481				6-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-pyridinyl)-4-quinolinecarboxamide		InChI=1S/C19H14BrN5OS/c1-2-17-24-25-19(27-17)23-18(26)13-10-16(15-5-3-4-8-21-15)22-14-7-6-11(20)9-12(13)14/h3-10H,2H2,1H3,(H,23,25,26)	CCC1=NN=C(S1)NC(=O)C2=CC(=NC3=C2C=C(C=C3)Br)C4=CC=CC=N4	C19H14BrN5OS	440.318	FXHFMSTZNHHKAH-UHFFFAOYSA-N				lincs	LSM-18836;	;formula	C19H14BrN5OS
chebi:46832				3-carboxypyridine-2-carboxylate		C7H4NO4	166.11150	InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1	3-carboxypyridine-2-carboxylate	GJAWHXHKYYXBSV-UHFFFAOYSA-M	OC(=O)c1cccnc1C([O-])=O		chebi:46828		gmelin	329234;	;formula	C7H4NO4
chebi:59935				2,5-bis(5-carboxy-3-ethyl-4-methylpyrrol-2-ylmethyl)-3,4-diethylpyrrole		5,5'-[(3,4-diethyl-1H-pyrrole-2,5-diyl)dimethanediyl]bis(4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid)	InChI=1S/C26H35N3O4/c1-7-15-13(5)23(25(30)31)28-19(15)11-21-17(9-3)18(10-4)22(27-21)12-20-16(8-2)14(6)24(29-20)26(32)33/h27-29H,7-12H2,1-6H3,(H,30,31)(H,32,33)	453.57380	AUDZWJHKEGBIFV-UHFFFAOYSA-N	C26H35N3O4	CCc1c(C)c([nH]c1Cc1[nH]c(Cc2[nH]c(C(O)=O)c(C)c2CC)c(CC)c1CC)C(O)=O		chebi:35692		beilstein	3576605;	;pmid	19048138;	;formula	C26H35N3O4
chebi:68241				platencin		DWUHGPPFFABTIY-RLWZQHMASA-N	C24H27NO6	InChI=1S/C24H27NO6/c1-13-12-24-9-5-14(13)11-17(24)23(2,18(27)6-10-24)8-7-19(28)25-20-16(26)4-3-15(21(20)29)22(30)31/h3-4,6,10,14,17,26,29H,1,5,7-9,11-12H2,2H3,(H,25,28)(H,30,31)/t14-,17-,23-,24+/m0/s1	425.47430	[H][C@]12CC[C@]3(CC1=C)C=CC(=O)[C@@](C)(CCC(=O)Nc1c(O)ccc(C(O)=O)c1O)[C@]3([H])C2	2,4-dihydroxy-3-({3-[(4aS,8S,8aR)-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid		chebi:23778	chebi:29347	chebi:3992		patent	CA2770486;	;pdbechem	N32;	;pmid	21214253	21915133	21322068	23834636	22999174;	;formula	C24H27NO6;	;reaxys	11140608
chebi:108336				2-methoxy-N-[(4-methylphenyl)methyl]-2-phenylacetamide		InChI=1S/C17H19NO2/c1-13-8-10-14(11-9-13)12-18-17(19)16(20-2)15-6-4-3-5-7-15/h3-11,16H,12H2,1-2H3,(H,18,19)	269.339	CC1=CC=C(C=C1)CNC(=O)C(C2=CC=CC=C2)OC	C17H19NO2	NQPGYBJMHYTASA-UHFFFAOYSA-N		chebi:22160		lincs	LSM-19712;	;formula	C17H19NO2
chebi:130022				1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-(4-methylphenyl)sulfonyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-2-(3-pyridinyl)ethanone		NDQFUSVNTKGLAV-HHHXNRCGSA-N	C31H34N4O5S	CC1=CC=C(C=C1)S(=O)(=O)N2CC3(CCN(CC3)C(=O)CC4=CN=CC=C4)C5=C([C@H]2CO)NC6=C5C=CC(=C6)OC	InChI=1S/C31H34N4O5S/c1-21-5-8-24(9-6-21)41(38,39)35-20-31(11-14-34(15-12-31)28(37)16-22-4-3-13-32-18-22)29-25-10-7-23(40-2)17-26(25)33-30(29)27(35)19-36/h3-10,13,17-18,27,33,36H,11-12,14-16,19-20H2,1-2H3/t27-/m1/s1	574.693				lincs	LSM-41573;	;formula	C31H34N4O5S
chebi:103346				4,4,4-trifluoro-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C30H47F3N4O6	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)36(6)17-26-20(3)16-37(21(4)18-38)28(40)24-15-23(35-27(39)12-13-30(31,32)33)10-11-25(24)43-22(5)9-7-8-14-42-26/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H,34,41)(H,35,39)/t20-,21+,22+,26-/m1/s1	616.714	WCMOVSVGEGOMDB-FYBXHKAZSA-N		chebi:24995		lincs	LSM-14690;	;formula	C30H47F3N4O6
chebi:95924				1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC=C3OC)[C@H](C)CO	KPXBVFREPGCPQF-UMEGOILYSA-N	508.610	InChI=1S/C28H36N4O5/c1-18(2)11-12-21-13-22-26(29-14-21)37-25(19(3)15-32(27(22)34)20(4)17-33)16-31(5)28(35)30-23-9-7-8-10-24(23)36-6/h7-10,13-14,18-20,25,33H,15-17H2,1-6H3,(H,30,35)/t19-,20-,25-/m1/s1	C28H36N4O5				lincs	LSM-7303;	;formula	C28H36N4O5
chebi:52876				NIR-4(2-)		2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate	2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate	InChI=1S/C34H42N2O11S3/c1-33(2)26-22-24(32(37)38)14-16-28(26)35(18-8-10-20-48(39,40)41)30(33)12-6-5-7-13-31-34(3,4)27-23-25(50(45,46)47)15-17-29(27)36(31)19-9-11-21-49(42,43)44/h5-7,12-17,22-23H,8-11,18-21H2,1-4H3,(H3-,37,38,39,40,41,42,43,44,45,46,47)/p-2	KAONPJMZYMANRD-UHFFFAOYSA-L	NIR-4 anion	[H]C(C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O	C34H40N2O11S3	748.88300		chebi:33554		formula	C34H40N2O11S3
chebi:99427				LSM-10806		519.608	CYZHERASHFZITE-CZBREUMFSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO	C30H34FN3O4	InChI=1S/C30H34FN3O4/c1-20-16-34(21(2)18-35)29(36)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-38-28(20)17-33(3)30(37)32-24-14-12-23(31)13-15-24/h4-15,20-21,28,35H,16-19H2,1-3H3,(H,32,37)/t20-,21-,28-/m0/s1				lincs	LSM-10806;	;formula	C30H34FN3O4
chebi:82858				(S)-ethaboxam		N-[(S)-cyano(2-thienyl)methyl]-4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxamide	320.43300	NQRFDNJEBWAUBL-JTQLQIEISA-N	InChI=1S/C14H16N4OS2/c1-3-9-12(21-14(18-9)16-4-2)13(19)17-10(8-15)11-6-5-7-20-11/h5-7,10H,3-4H2,1-2H3,(H,16,18)(H,17,19)/t10-/m0/s1	CCNc1nc(CC)c(s1)C(=O)N[C@@H](C#N)c1cccs1	C14H16N4OS2		chebi:82857		pmid	16438788;	;formula	C14H16N4OS2
chebi:51496				diethylzinc		Zinkdiethyl	InChI=1S/2C2H5.Zn/c2*1-2;/h2*1H2,2H3;	diethylzinc	ZnEt2	Diethylzink	zinc diethyl	DEZ	(C2H5)2Zn	HQWPLXHWEZZGKY-UHFFFAOYSA-N	zinc ethide	C4H10Zn	123.51220	CC[Zn]CC	diethyl zinc	zinc ethyl				beilstein	3587207;	;cas	557-20-0;	;gmelin	2178;	;formula	C4H10Zn
chebi:107969				N-[3-chloro-4-(4-morpholinyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine		C1COCCN1C2=C(C=C(C=C2)NC3=NS(=O)(=O)C4=CC=CC=C43)Cl	SSFYSXUBOLEKJB-UHFFFAOYSA-N	C17H16ClN3O3S	InChI=1S/C17H16ClN3O3S/c18-14-11-12(5-6-15(14)21-7-9-24-10-8-21)19-17-13-3-1-2-4-16(13)25(22,23)20-17/h1-6,11H,7-10H2,(H,19,20)	377.847				lincs	LSM-19346;	;formula	C17H16ClN3O3S
chebi:64187				benserazide		DL-serine 2-[(2,3,4-trihydroxyphenyl)methyl]hydrazide	257.24320	InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)	BNQDCRGUHNALGH-UHFFFAOYSA-N	benserazidum	2-amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanehydrazide	benserazida	Ro 44602	NC(CO)C(=O)NNCc1ccc(O)c(O)c1O	DL-serine 2-(2,3,4-trihydroxybenzyl)hydrazide	benserazide	Ro 4-4602	C10H15N3O5		chebi:15734	chebi:35363		wikipedia	Benserazide;	;lincs	LSM-5097;	;kegg	D03082;	;formula	C10H15N3O5;	;cas	322-35-0;	;patent	US3178476	BE619015;	;pmid	22236652	12703659;	;reaxys	3984490
chebi:86476		chebi:34770		GDP-4-dehydro-beta-L-fucose		GDP-4-keto-6-deoxygalactose	GDP-4-keto-6-deoxy-beta-L-galactose	C16H23N5O15P2	GDP-6-deoxy-beta-L-xylo-hexopyranos-4-ulose	GDP-4-keto-6-L-deoxygalactose	PNHLMHWWFOPQLK-ZQXLIXSRSA-N	GDP-4-keto-beta-L-fucose	guanosine 5'-[3-(6-deoxy-beta-L-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]	587.32580	InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,8+,9+,10+,11-,14+,15+/m0/s1	C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)C1=O		chebi:28530		kegg	C14830;	;reaxys	21092202;	;formula	C16H23N5O15P2;	;pmid	12651883
chebi:92338				N-methyl-4-[2-(phenylmethyl)phenoxy]-1-butanamine		CNCCCCOC1=CC=CC=C1CC2=CC=CC=C2	QSQQPMHPCBLLGX-UHFFFAOYSA-N	InChI=1S/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3	269.382	C18H23NO				lincs	LSM-2413;	;formula	C18H23NO
chebi:48511				triflic acid		HOTf	acide triflique	Triflic acid	trifluoromethanesulphonic acid	CHF3O3S	perfluoromethanesulfonic acid	trifluoromethanesulfonic acid	1,1,1-trifluoromethanesulfonic acid	acide trifluoromethanesulfonique	TfOH	150.078	FC(S(O)(=O)=O)(F)F	Trifluormethansulfonsaeure	trifluoromethane sulfonic acid	InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)	ITMCEJHCFYSIIV-UHFFFAOYSA-N	CF3SO3H		chebi:132447		beilstein	1812100;	;cas	1493-13-6;	;gmelin	2805;	;formula	CHF3O3S
chebi:86348				2,4-dihydroxybutanoic acid		OCCC(O)C(O)=O	C4H8O4	2,4-dihydroxybutyric acid	120.10390	InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)	UFYGCFHQAXXBCF-UHFFFAOYSA-N	2,4-dihydroxybutanoic acid		chebi:24684	chebi:10615		hmdb	HMDB00360;	;formula	C4H8O4;	;lipid_maps_instance	LMFA01050385;	;cas	1518-62-3;	;pmid	24753604;	;reaxys	1721688
chebi:104255				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		InChI=1S/C25H39N3O4/c1-6-12-28-14-17(2)23(31-5)15-27(4)25(30)21-13-20(26-24(29)19-8-7-9-19)10-11-22(21)32-16-18(28)3/h10-11,13,17-19,23H,6-9,12,14-16H2,1-5H3,(H,26,29)/t17-,18+,23-/m1/s1	445.596	JELNQRUVVFGWSZ-IEGUWTFLSA-N	C25H39N3O4	CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@@H]1C)C)OC)C		chebi:24995		lincs	LSM-15620;	;formula	C25H39N3O4
chebi:30207				phosphorus(.)		OAICVXFJPJFONN-UHFFFAOYSA-N	P	phosphorus(.)	[P]	P(.)	phosphorus atom	monophosphorus	InChI=1S/P	30.97376		chebi:33466		cas	7723-14-0;	;formula	P
chebi:30500				tetraaquaberyllium(2+)		81.07330	H8BeO4	InChI=1S/Be.4H2O/h;4*1H2/q+2;;;;	tetraaquaberyllium(2+)	[H][O]([H])[Be++]([O]([H])[H])([O]([H])[H])[O]([H])[H]	[Be(OH2)4](2+)	UKGHYAOTUDQKTH-UHFFFAOYSA-N				gmelin	25942;	;molbase	9;	;formula	H8BeO4
chebi:79206				1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoserine		InChI=1S/C42H80NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,35,39-40H,3-17,19,21-32,34,36-38,43H2,1-2H3,(H,45,46)(H,47,48)/b20-18-,35-33-/t39-,40+/m1/s1	WBKLUOHQBQPPBN-SCHMGOCJSA-N	CCCCCCCCCCCCCCCC\\C=C/OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	PS(P-18:0/18:1)	PS(P-18:0/18:1(9Z))	774.05970	1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine	O-(hydroxy{(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propoxy}phosphoryl)-L-serine	C42H80NO9P		chebi:65240		formula	C42H80NO9P;	;lipid_maps_instance	LMGP03030091
chebi:92144				1-[3-[(5-bromo-2-pyridinyl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea		InChI=1S/C22H25BrCl2N6S/c23-17-5-7-21(29-12-17)31(14-16-4-6-19(24)20(25)11-16)10-2-9-28-22(32)27-8-1-3-18-13-26-15-30-18/h4-7,11-13,15H,1-3,8-10,14H2,(H,26,30)(H2,27,28,32)	556.350	C1=CC(=C(C=C1CN(CCCNC(=S)NCCCC2=CN=CN2)C3=NC=C(C=C3)Br)Cl)Cl	UREJDUPKGMFJRU-UHFFFAOYSA-N	C22H25BrCl2N6S				lincs	LSM-2163;	;formula	C22H25BrCl2N6S
chebi:62848				11beta-hydroxy-17beta-estradiol		InChI=1S/C18H24O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15-,16-,17+,18-/m0/s1	estra-1,3,5(10)-triene-3,11beta,17beta-triol	11beta-hydroxyestradiol	C18H24O3	288.38140	[H][C@@]12CCc3cc(O)ccc3[C@@]1([H])[C@@H](O)C[C@]1(C)[C@@H](O)CC[C@@]21[H]	oestra-1,3,5(10)-triene-3,11beta,17beta-triol	IGPOPFXCSGWCLM-FRMKIJSPSA-N				cas	5444-22-4;	;reaxys	3210438;	;formula	C18H24O3;	;pmid	9357533	11812141
chebi:101447				2-[(1R,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		C26H33N3O6	InChI=1S/C26H33N3O6/c1-29(2)14-25(32)28-17-8-9-22-19(10-17)20-11-18(34-23(15-30)26(20)35-22)12-24(31)27-13-16-6-4-5-7-21(16)33-3/h4-10,18,20,23,26,30H,11-15H2,1-3H3,(H,27,31)(H,28,32)/t18-,20-,23+,26+/m0/s1	YCZDHCVCWSKGTE-DOYXTRFRSA-N	483.558	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=C4OC		chebi:22475		lincs	LSM-12810;	;formula	C26H33N3O6
chebi:4033				cycloxydim		C17H27NO3S	(5Xi)-2-[(1Xi)-N-ethoxybutanimidoyl]-3-hydroxy-5-[(3Xi)-thian-3-yl]cyclohex-2-en-1-one	CCCC(=NOCC)C1=C(O)CC(CC1=O)C1CCCSC1	InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3	BAS 517H	BAS 517	BAS 51704H	GGWHBJGBERXSLL-UHFFFAOYSA-N	2-[1-(ethoxyimino)butyl]-3-hydroxy-5-(tetrahydro-2H-thiopyran-3-yl)-2-cyclohexen-1-one	2-(N-ethoxybutanimidoyl)-3-hydroxy-5-(tetrahydro-2H-thiopyran-3-yl)cyclohex-2-en-1-one	cycloxydime	BAS 51701H	325.46600	BAS 517-02H		chebi:67265	chebi:36816	chebi:33823		pesticides	cycloxydim;	;kegg	C10913;	;formula	C17H27NO3S;	;cas	101205-02-1;	;agr	IND89017641	IND93026322	IND87041322	IND43866982;	;pmid	24061498	22595528	25634323;	;reaxys	8860903
chebi:28085		chebi:6687	chebi:43994		beta-mannobiose		MANNOBIOSE	C12H22O11	beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranose	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	4-O-beta-D-mannopyranosyl-beta-D-mannopyranose	Mannobiose	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11-,12+/m1/s1	342.29648	GUBGYTABKSRVRQ-PZPXDAEZSA-N		chebi:25164		pdbechem	MAB;	;kegg	C01728;	;hmdb	HMDB29933;	;formula	C12H22O11;	;beilstein	90836;	;drugbank	DB01687;	;reaxys	90836;	;metacyc	CPD-16553
chebi:76028				(R)-2-hydroxyoctacosanoate		(2R)-2-hydroxyoctacosanoate	439.73450	(R)-2-hydroxyoctacosanoate	InChI=1S/C28H56O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(29)28(30)31/h27,29H,2-26H2,1H3,(H,30,31)/p-1/t27-/m1/s1	(R)-2-OH-octacosanoate(1-)	(R)-2-hydroxyoctacosanoate(1-)	CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O	FYDAGLSVOSNEBV-HHHXNRCGSA-M	C28H55O3	(R)-2-OH-28:0(1-)		chebi:76177	chebi:58950	chebi:84313		formula	C28H55O3
chebi:111552				(2S,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		KBWKSVZPOQKHGN-VDWGHMIBSA-N	InChI=1S/C31H39N3O4/c1-22-18-34(23(2)21-35)31(36)27-12-9-13-28(32(3)4)30(27)38-29(22)20-33(5)19-24-14-16-26(17-15-24)37-25-10-7-6-8-11-25/h6-17,22-23,29,35H,18-21H2,1-5H3/t22-,23-,29-/m1/s1	C31H39N3O4	517.660	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@H](C)CO		chebi:35618		lincs	LSM-22966;	;formula	C31H39N3O4
chebi:55419				8-nitroguanosine		328.23830	2-imino-8-nitro-9-(beta-D-ribofuranosyl)-3,9-dihydro-2H-purin-6-ol	C10H12N6O7	Nc1nc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(nc2c(=O)[nH]1)[N+]([O-])=O	InChI=1S/C10H12N6O7/c11-9-13-6-3(7(20)14-9)12-10(16(21)22)15(6)8-5(19)4(18)2(1-17)23-8/h2,4-5,8,17-19H,1H2,(H3,11,13,14,20)/t2-,4-,5-,8-/m1/s1	KGUOMRFOXYDMAH-UMMCILCDSA-N		chebi:55418		beilstein	8941597;	;formula	C10H12N6O7
chebi:130555				[(3aR,4R,9bR)-8-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		InChI=1S/C26H27FN2O4S/c1-28-24-12-5-18(17-3-6-19(27)7-4-17)15-23(24)26-22(25(28)16-30)13-14-29(26)34(31,32)21-10-8-20(33-2)9-11-21/h3-12,15,22,25-26,30H,13-14,16H2,1-2H3/t22-,25+,26-/m1/s1	CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CC=C(C=C4)F)S(=O)(=O)C5=CC=C(C=C5)OC)CO	C26H27FN2O4S	482.569	PQJWBSIFBZYFSG-ZSQFBXSQSA-N				lincs	LSM-42104;	;formula	C26H27FN2O4S
chebi:18040		chebi:43764	chebi:12132	chebi:20576		erythro-5-hydroxy-L-lysine		(5R)-5-Hydroxy-L-lysine	L-erythro-5-Hydroxylysine	alpha,epsilon-diamino-delta-hydroxycaproic acid	162.18704	YSMODUONRAFBET-UHNVWZDZSA-N	erythro-5-Hydroxy-L-lysine	(2S,5R)-2,6-diamino-5-hydroxyhexanoic acid	C6H14N2O3	NC[C@H](O)CC[C@H](N)C(O)=O	(2S,5R)-5-hydroxylysine	5-HYDROXYLYSINE	InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1	L-normal-5-hydroxylysine		chebi:60175	chebi:24661		pdbechem	LYZ;	;kegg	C16741;	;hmdb	HMDB00450;	;formula	C6H14N2O3;	;cas	1190-94-9;	;metacyc	CPD-14226;	;reaxys	1723696
chebi:116049				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		OTDLGAQSEPTCMV-MDOVXXIYSA-N	403.516	InChI=1S/C22H33N3O4/c1-14-11-23-15(2)13-29-19-10-17(24-21(26)16-6-5-7-16)8-9-18(19)22(27)25(3)12-20(14)28-4/h8-10,14-16,20,23H,5-7,11-13H2,1-4H3,(H,24,26)/t14-,15+,20-/m0/s1	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C	C22H33N3O4		chebi:24995		lincs	LSM-27505;	;formula	C22H33N3O4
chebi:126173				N-(2-aminophenyl)-4-[[[(2S,3S)-9-[[cyclohexyl(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		655.828	InChI=1S/C38H49N5O5/c1-25-21-43(26(2)24-44)36(45)20-30-19-31(40-37(46)28-9-5-4-6-10-28)17-18-34(30)48-35(25)23-42(3)22-27-13-15-29(16-14-27)38(47)41-33-12-8-7-11-32(33)39/h7-8,11-19,25-26,28,35,44H,4-6,9-10,20-24,39H2,1-3H3,(H,40,46)(H,41,47)/t25-,26-,35+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO	CMTIPOGQFXEGCZ-SFXKCFQESA-N	C38H49N5O5		chebi:22702		lincs	LSM-37740;	;formula	C38H49N5O5
chebi:100788				1-(2,5-difluorophenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C	490.544	C25H32F2N4O4	InChI=1S/C25H32F2N4O4/c1-15-12-30(3)16(2)14-35-22-11-18(7-8-19(22)24(32)31(4)13-23(15)34-5)28-25(33)29-21-10-17(26)6-9-20(21)27/h6-11,15-16,23H,12-14H2,1-5H3,(H2,28,29,33)/t15-,16-,23+/m0/s1	AKULYVRZEMKLJR-PBPSECFOSA-N		chebi:24995		lincs	LSM-12162;	;formula	C25H32F2N4O4
chebi:70481				1-O-isopropyl-beta-D-glucopyranoside		InChI=1S/C9H18O6/c1-4(2)14-9-8(13)7(12)6(11)5(3-10)15-9/h4-13H,3H2,1-2H3/t5-,6-,7+,8-,9-/m1/s1	C9H18O6	222.23560	UOEFDXYUEPHESS-SYHAXYEDSA-N	CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O				pmid	20964319;	;formula	C9H18O6
chebi:15031				dihydroriboflavins		C17H22N4O6		chebi:30527		formula	C17H22N4O6
chebi:109731				3-[[(4-tert-butylphenyl)-oxomethyl]amino]-1H-1,2,4-triazole-5-carboxylic acid methyl ester		InChI=1S/C15H18N4O3/c1-15(2,3)10-7-5-9(6-8-10)12(20)17-14-16-11(18-19-14)13(21)22-4/h5-8H,1-4H3,(H2,16,17,18,19,20)	CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=NNC(=N2)C(=O)OC	LVKKWCOINMSBPK-UHFFFAOYSA-N	C15H18N4O3	302.329		chebi:22702		lincs	LSM-21159;	;formula	C15H18N4O3
chebi:58395				myricetin(1-)		C15H9O8	InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H/p-1	myricetin	317.22720	IKMDFBPHZNJCSN-UHFFFAOYSA-M	Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c([O-])c2=O	5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-olate		chebi:58588		beilstein	3710398;	;metacyc	MYRICETIN;	;formula	C15H9O8
chebi:49175				2-hydroxy-3-methylhexadecanoic acid		CCCCCCCCCCCCCC(C)C(O)C(O)=O	HNRNFABXNZGOFG-UHFFFAOYSA-N	2-hydroxy-3-methylhexadecanoic acid	2-hydroxy-3-methylpalmitic acid	C17H34O3	286.45006	InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(18)17(19)20/h15-16,18H,3-14H2,1-2H3,(H,19,20)		chebi:15904	chebi:35819	chebi:10283		pmid	10191284;	;formula	C17H34O3
chebi:33651				alkadiyne		alkadiynes	alkadiyne		chebi:33650		formula	
chebi:95613				2-[[[(4R,5R)-8-(4-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C29H33FN2O6S/c1-19-15-32(20(2)18-33)39(36,37)28-13-10-22(21-8-11-24(30)12-9-21)14-26(28)38-27(19)17-31(3)16-23-6-4-5-7-25(23)29(34)35/h4-14,19-20,27,33H,15-18H2,1-3H3,(H,34,35)/t19-,20-,27+/m1/s1	556.648	KSASPYMRGHUFQD-DVHCVUMVSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC=CC=C4C(=O)O)[C@H](C)CO	C29H33FN2O6S		chebi:22723		lincs	LSM-6992;	;formula	C29H33FN2O6S
chebi:123590				2-[(2R,3R,6S)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide		C16H22N2O5S	InChI=1S/C16H22N2O5S/c1-18(2)16(20)10-12-8-9-14(15(11-19)23-12)17-24(21,22)13-6-4-3-5-7-13/h3-9,12,14-15,17,19H,10-11H2,1-2H3/t12-,14-,15+/m1/s1	354.423	ACJRMYKVRUMDSA-YUELXQCFSA-N	CN(C)C(=O)C[C@H]1C=C[C@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2		chebi:35358		lincs	LSM-35032;	;formula	C16H22N2O5S
chebi:116384				5-(1-naphthalenylmethylidene)-6-thiazolo[3,2-b][1,2,4]triazolone		279.318	InChI=1S/C15H9N3OS/c19-14-13(20-15-16-9-17-18(14)15)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-9H	KIZICLZWXALVBN-UHFFFAOYSA-N	C1=CC=C2C(=C1)C=CC=C2C=C3C(=O)N4C(=NC=N4)S3	C15H9N3OS				lincs	LSM-27838;	;formula	C15H9N3OS
chebi:82746				(9Z,12Z)-pentadecadienoyl-CoA		VMSIJBGASRPFNJ-RIVUYYTISA-N	CC\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C36H60N7O17P3S	987.88500	InChI=1S/C36H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h5-6,8-9,23-25,29-31,35,46-47H,4,7,10-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/b6-5-,9-8-/t25-,29-,30-,31+,35-/m1/s1	(9Z,12Z)-pentadecadienoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(9Z,12Z)-pentadeca-9,12-dienoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}		chebi:33184	chebi:51006		formula	C36H60N7O17P3S
chebi:117896				4-(dimethylamino)-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C34H53N5O5/c1-25-21-39(26(2)24-40)34(42)30-20-29(36-33(41)11-9-18-37(4)5)12-13-31(30)44-27(3)10-7-8-19-43-32(25)23-38(6)22-28-14-16-35-17-15-28/h12-17,20,25-27,32,40H,7-11,18-19,21-24H2,1-6H3,(H,36,41)/t25-,26+,27+,32-/m0/s1	C34H53N5O5	ZCLFEQBFHRMJFK-XDZDDBEASA-N	611.816	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3		chebi:24995		lincs	LSM-29345;	;formula	C34H53N5O5
chebi:37744				alpha-L-allose		InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m0/s1	180.15588	C6H12O6	WQZGKKKJIJFFOK-GKFJPSPNSA-N	OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	alpha-L-allopyranose		chebi:37741		beilstein	1907369;	;formula	C6H12O6
chebi:126185				(1S)-N-cyclopentyl-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		438.563	YOMIOEXLRSAPBQ-OAQYLSRUSA-N	InChI=1S/C25H34N4O3/c1-32-18-8-9-19-20(10-18)27-23-21(12-30)28(11-16-6-7-16)13-25(22(19)23)14-29(15-25)24(31)26-17-4-2-3-5-17/h8-10,16-17,21,27,30H,2-7,11-15H2,1H3,(H,26,31)/t21-/m1/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)C(=O)NC5CCCC5)CC6CC6)CO	C25H34N4O3				lincs	LSM-37752;	;formula	C25H34N4O3
chebi:72850		chebi:131419		icosadienoic acid		eicosadienoic acids	icosadienoic acids	20:2	308.49864	eicosadienoic acid	C20:2	C20H36O2		chebi:15904	chebi:53339	chebi:26208		pmid	23475189;	;formula	C20H36O2
chebi:129689				(6R,7S,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		LTPPVAHCAPZBBO-OARDWFSCSA-N	C28H31N3O3	InChI=1S/C28H31N3O3/c32-19-25-28(23-12-10-21(11-13-23)9-8-20-5-2-1-3-6-20)24-17-30(18-27(34)31(24)25)26(33)15-22-7-4-14-29-16-22/h4,7,10-14,16,20,24-25,28,32H,1-3,5-6,15,17-19H2/t24-,25+,28-/m0/s1	C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CN=CC=C5	457.565				lincs	LSM-41240;	;formula	C28H31N3O3
chebi:69401				Monanchocidin D, rel-		[O-]C(=O)C(F)(F)F.[H][C@@]12CC[C@@]3([H])[C@@H](C(=O)OCCCCCCCCCCCCCC[C@]4([H])O[C@](O)(CCN)[C@H](O)N(CCCN)C4=O)[C@@]4(CCC[C@H](C)O4)NC(N[C@@]4(CC[C@H](O4)\\C=C\\CC)C1)=[N+]23	OMKWIRYVRQXVCD-OAMMJDIYSA-N	C47H79F3N6O10	InChI=1S/C45H78N6O8.C2HF3O2/c1-3-4-20-35-24-26-43(58-35)32-34-22-23-36-38(44(25-17-19-33(2)57-44)49-42(48-43)51(34)36)40(53)56-31-16-14-12-10-8-6-5-7-9-11-13-15-21-37-39(52)50(30-18-28-46)41(54)45(55,59-37)27-29-47;3-2(4,5)1(6)7/h4,20,33-38,41,54-55H,3,5-19,21-32,46-47H2,1-2H3,(H,48,49);(H,6,7)/b20-4+;/t33-,34+,35+,36-,37-,38-,41-,43+,44-,45+;/m0./s1	945.15960				pmid	21848268;	;formula	C47H79F3N6O10
chebi:111972				N-[(4S,7S,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		481.607	InChI=1S/C23H35N3O6S/c1-15-12-26(22(27)10-17-6-7-17)16(2)14-32-20-9-8-18(24-33(5,29)30)11-19(20)23(28)25(3)13-21(15)31-4/h8-9,11,15-17,21,24H,6-7,10,12-14H2,1-5H3/t15-,16-,21-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3	VDBLZQGQIDKANX-QYWGDWMGSA-N	C23H35N3O6S		chebi:24995		lincs	LSM-23385;	;formula	C23H35N3O6S
chebi:47959				5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid		5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid	216.14492	OC(=O)CC(=CC=C(O)C(O)=O)C(O)=O	HJIBROWPWNLWHX-UHFFFAOYSA-N	InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)	C8H8O7		chebi:27093		formula	C8H8O7
chebi:15510		chebi:22017	chebi:12736	chebi:8935		5-hydroxy-2-furoyl-CoA		S-(5-hydroxy-2-furoyl)-CoA	InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20+,24-/m1/s1	IDJHMFITFRNMIE-CITAKDKDSA-N	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)o1	C26H38N7O19P3S	877.60298	3'-phosphoadenosine 5'-{3-[(3R)3-hydroxy-4-{[3-({2-[(5-hydroxyfuran-2-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	S-(5-Hydroxy-2-furoyl)-CoA		chebi:17984		kegg	C03724;	;formula	C26H38N7O19P3S
chebi:108171				2-[2-(4-methylphenoxy)ethyl]isoindole-1,3-dione		NOBUKRHMNLNIFS-UHFFFAOYSA-N	C17H15NO3	CC1=CC=C(C=C1)OCCN2C(=O)C3=CC=CC=C3C2=O	InChI=1S/C17H15NO3/c1-12-6-8-13(9-7-12)21-11-10-18-16(19)14-4-2-3-5-15(14)17(18)20/h2-9H,10-11H2,1H3	281.307		chebi:82851		lincs	LSM-19548;	;formula	C17H15NO3
chebi:35631				yohimban		deoxyohimbol	[H][C@@]12CCCC[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2	InChI=1S/C19H24N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-8,13-14,18,20H,1-2,5-6,9-12H2/t13-,14-,18-/m0/s1	yohimban	JUPDIHMJFPDGMY-DEYYWGMASA-N	280.40734	C19H24N2				beilstein	4909341	90731;	;cas	523-06-8;	;formula	C19H24N2
chebi:57731				(R)-3-aminoisobutyric acid zwitterion		C4H9NO2	C[C@H](C[NH3+])C([O-])=O	103.11980	(2R)-3-azaniumyl-2-methylpropanoate	QCHPKSFMDHPSNR-GSVOUGTGSA-N	InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1	(2R)-3-ammonio-2-methylpropanoate				formula	C4H9NO2
chebi:120296				2-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]benzamide		C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)C3=CC=CC=C3F	MSXVOGFBDSGFQQ-MNEFBYGVSA-N	InChI=1S/C21H30FN3O5/c22-17-4-2-1-3-16(17)21(28)24-18-6-5-15(30-19(18)14-26)7-8-23-20(27)13-25-9-11-29-12-10-25/h1-4,15,18-19,26H,5-14H2,(H,23,27)(H,24,28)/t15-,18+,19+/m1/s1	C21H30FN3O5	423.479		chebi:22475		lincs	LSM-31739;	;formula	C21H30FN3O5
chebi:28953		chebi:19597	chebi:1116		2-hydroxy-2H-benzo[h]chromene-2-carboxylic acid		2-Hydroxy-2H-benzo[h]chromene-2-carboxylate	InChI=1S/C14H10O4/c15-13(16)14(17)8-7-10-6-5-9-3-1-2-4-11(9)12(10)18-14/h1-8,17H,(H,15,16)	2-hydroxy-2H-benzo[h]chromene-2-carboxylate	OC(=O)C1(O)Oc2c(C=C1)ccc1ccccc21	242.227	JHPCFHVVWPKZJP-UHFFFAOYSA-N	C14H10O4		chebi:25384		um-bbd_compid	c0481;	;kegg	C11425;	;formula	C14H10O4
chebi:1141				2-Hydroxy-6-oxoocta-2,4,7-trienoate		InChI=1S/C8H8O4/c1-2-6(9)4-3-5-7(10)8(11)12/h2-5,10H,1H2,(H,11,12)/b4-3+,7-5-	168.147	BJIODCHLKBGSCT-BZDQXIRASA-N	2-Hydroxy-6-oxoocta-2,4,7-trienoate	C8H8O4	OC(=O)C(\\O)=C\\C=C\\C(=O)C=C		chebi:25754		kegg	C07087;	;formula	C8H8O4
chebi:61263				butoconazole(1+)		SWLMUYACZKCSHZ-UHFFFAOYSA-O	butoconazole cation	C19H18Cl3N2S	412.78400	InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2/p+1	[H+].Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1				formula	C19H18Cl3N2S
chebi:99046				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C27H32N2O6	COC1=CC=C(C=C1)CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5	QQFSWHWRRZLIPD-RXDHMRHRSA-N	480.554	InChI=1S/C27H32N2O6/c1-33-19-8-5-16(6-9-19)14-28-25(31)13-20-12-22-21-11-18(29-27(32)17-3-2-4-17)7-10-23(21)35-26(22)24(15-30)34-20/h5-11,17,20,22,24,26,30H,2-4,12-15H2,1H3,(H,28,31)(H,29,32)/t20-,22+,24+,26-/m0/s1				lincs	LSM-10425;	;formula	C27H32N2O6
chebi:8694				Quazepam		C17H11ClF4N2S	Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc12	IKMPWMZBZSAONZ-UHFFFAOYSA-N	386.796	Quazepam	InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2				cas	36735-22-5;	;kegg	C07336	D00457;	;formula	C17H11ClF4N2S
chebi:126108				1-[(2R,3S)-1-ethylsulfonyl-2-(hydroxymethyl)-3-[4-(4-methylphenyl)phenyl]-1,6-diazaspiro[3.3]heptan-6-yl]-1-propanone		InChI=1S/C24H30N2O4S/c1-4-22(28)25-15-24(16-25)23(21(14-27)26(24)31(29,30)5-2)20-12-10-19(11-13-20)18-8-6-17(3)7-9-18/h6-13,21,23,27H,4-5,14-16H2,1-3H3/t21-,23-/m0/s1	C24H30N2O4S	SVOCWFRBGOZTRL-GMAHTHKFSA-N	CCC(=O)N1CC2(C1)[C@H]([C@@H](N2S(=O)(=O)CC)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C	442.573				lincs	LSM-37675;	;formula	C24H30N2O4S
chebi:91486				3-methyl-2-[[2-(methylamino)-1-oxopropyl]amino]-N-[1-oxo-1-(phenylhydrazo)propan-2-yl]butanamide		363.455	MDQJPRMMNJMTSA-UHFFFAOYSA-N	CC(C)C(C(=O)NC(C)C(=O)NNC1=CC=CC=C1)NC(=O)C(C)NC	C18H29N5O3	InChI=1S/C18H29N5O3/c1-11(2)15(21-16(24)12(3)19-5)18(26)20-13(4)17(25)23-22-14-9-7-6-8-10-14/h6-13,15,19,22H,1-5H3,(H,20,26)(H,21,24)(H,23,25)		chebi:16670		lincs	LSM-1254;	;formula	C18H29N5O3
chebi:129655				LSM-41206		C1[C@@H]2C([C@@H](N2CC3=CN=CN=C3)CN1)C4=CC=C(C=C4)C=CC5=CC=CC=C5	InChI=1S/C24H24N4/c1-2-4-18(5-3-1)6-7-19-8-10-21(11-9-19)24-22-14-25-15-23(24)28(22)16-20-12-26-17-27-13-20/h1-13,17,22-25H,14-16H2/t22-,23+,24?	368.475	QXVUMLGWHZMTLM-VSGJHWFKSA-N	C24H24N4				lincs	LSM-41206;	;formula	C24H24N4
chebi:107127				N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-2-adamantanamine		262.434	InChI=1S/C17H30N2/c1-19-6-2-3-16(19)4-5-18-17-14-8-12-7-13(10-14)11-15(17)9-12/h12-18H,2-11H2,1H3	C17H30N2	CN1CCCC1CCNC2C3CC4CC2CC(C3)C4	RSNBIESXEKYLMW-UHFFFAOYSA-N				lincs	LSM-18481;	;formula	C17H30N2
chebi:5835				hypericin		1:6:8:10:11:13-hexahydroxy-3:4-dimethyl-meso-naphthodianthrene-7:14-dione	hypericine	504.44324	BTXNYTINYBABQR-UHFFFAOYSA-N	C30H16O8	1,3,4,6,8,13-hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dione	hypericum red	Hyperizin	Cc1cc(O)c2c3c1c1c(C)cc(O)c4c1c1c5c(c(O)cc(O)c5c4=O)c4c(O)cc(O)c(c4c31)c2=O	hipericina	Hypericin	InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3				cas	548-04-9;	;lincs	LSM-2650;	;kegg	C07606;	;gmelin	926160;	;formula	C30H16O8;	;lipid_maps_instance	LMPK13040001;	;beilstein	1917913;	;patent	US2707704;	;knapsack	C00002829
chebi:2848				artabsin		BXBCLQRTBGRRDB-MJVIGCOGSA-N	C15H20O3	(3S,3aS,6S,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6,8,9b-hexahydroazuleno[4,5-b]furan-2(3H)-one	InChI=1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3/t9-,10-,13-,15-/m0/s1	248.31750	3a,4,5,6,8,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-(3S-(3alpha,3aalpha,6beta,9bbeta))-azuleno(4,5-b)furan-2(3H)-one	Artabsin	[H][C@@]12CC[C@](C)(O)C3=CCC(C)=C3[C@@]1([H])OC(=O)[C@H]2C		chebi:37667		cas	24399-20-0;	;beilstein	22189;	;kegg	C09301;	;knapsack	C00000173;	;formula	C15H20O3
chebi:47148				4-(\{6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl\}oxy)-3,5-dimethylbenzonitrile		4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile	435.27694	C20H15BrN6O	4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE		chebi:18379		pdbechem	65B;	;formula	C20H15BrN6O
chebi:100211				LSM-11588		583.718	C35H41N3O5	InChI=1S/C35H41N3O5/c1-23-19-38(24(2)21-39)34(40)32-31(28-17-11-12-18-29(28)37(32)4)27-16-10-9-15-26(27)22-43-30(23)20-36(3)35(41)33(42-5)25-13-7-6-8-14-25/h6-18,23-24,30,33,39H,19-22H2,1-5H3/t23-,24-,30-,33+/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H](C4=CC=CC=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	ZXKFKEACMTVYCV-HWQLMJRHSA-N		chebi:46867		lincs	LSM-11588;	;formula	C35H41N3O5
chebi:79940				5-Androstene-3beta,16beta-diol		290.44030	C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2	InChI=1S/C19H30O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15+,16-,17-,18+,19-/m0/s1	CVCDJRPXEWJAAY-DSEYRMEUSA-N	C19H30O2				kegg	C15442;	;formula	C19H30O2
chebi:106152				N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		NKXMQWDASBSVNS-NMMYMHLASA-N	463.570	CCCC#CC1=CC2=C(N=C1)O[C@H]([C@@H](CN(C2=O)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	C27H33N3O4	InChI=1S/C27H33N3O4/c1-5-6-8-11-21-14-23-25(28-15-21)34-24(19(2)16-30(27(23)33)20(3)18-31)17-29(4)26(32)22-12-9-7-10-13-22/h7,9-10,12-15,19-20,24,31H,5-6,16-18H2,1-4H3/t19-,20+,24+/m1/s1		chebi:22702		lincs	LSM-17513;	;formula	C27H33N3O4
chebi:120743				2-[(3-cyano-6-methoxy-2-quinolinyl)thio]-N-(2-methyl-1,3-benzothiazol-5-yl)acetamide		C21H16N4O2S2	IYKZPWDGUSLDCE-UHFFFAOYSA-N	CC1=NC2=C(S1)C=CC(=C2)NC(=O)CSC3=NC4=C(C=C(C=C4)OC)C=C3C#N	420.510	InChI=1S/C21H16N4O2S2/c1-12-23-18-9-15(3-6-19(18)29-12)24-20(26)11-28-21-14(10-22)7-13-8-16(27-2)4-5-17(13)25-21/h3-9H,11H2,1-2H3,(H,24,26)				lincs	LSM-32185;	;formula	C21H16N4O2S2
chebi:78977				(2E,11R)-11-hydroxydodec-2-enoic acid		214.30130	InChI=1S/C12H22O3/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h8,10-11,13H,2-7,9H2,1H3,(H,14,15)/b10-8+/t11-/m1/s1	CC(O)CCCCCCC\\C=C\\C(O)=O	KAAJBSCPZVDDGA-RJCSOLBVSA-N	C12H22O3	(2E,11R)-11-hydroxydodec-2-enoic acid		chebi:79020	chebi:78954	chebi:59554	chebi:131869		formula	C12H22O3
chebi:101706				LSM-13069		COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=O)C=CC=C3[C@H]1N2C(=O)C4CC4)CO	C17H20N2O5	332.352	InChI=1S/C17H20N2O5/c1-24-17(23)14-10(8-20)12-7-18-11(3-2-4-13(18)21)15(14)19(12)16(22)9-5-6-9/h2-4,9-10,12,14-15,20H,5-8H2,1H3/t10-,12-,14+,15+/m0/s1	KUBNHDDGXKERLH-OBCWZRDOSA-N		chebi:33575		lincs	LSM-13069;	;formula	C17H20N2O5
chebi:120659				1,4-dioxa-8-azaspiro[4.5]decan-8-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone		C1CCC2=C(C1)C=C(S2)C(=O)N3CCC4(CC3)OCCO4	InChI=1S/C16H21NO3S/c18-15(14-11-12-3-1-2-4-13(12)21-14)17-7-5-16(6-8-17)19-9-10-20-16/h11H,1-10H2	307.410	C16H21NO3S	CPVZOFPNHQPMQJ-UHFFFAOYSA-N				lincs	LSM-32101;	;formula	C16H21NO3S
chebi:47692				2-\{(2E)-1-benzyl-3-[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]triaz-2-en-1-yl\}ethyl acetate		2-{(2E)-1-benzyl-3-[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]triaz-2-en-1-yl}ethyl acetate	C23H26ClN7O2	ACETIC ACID N-[2-CHLORO-5-[6-ETHYL-2,4-DIAMINO-PYRIMID-5-YL]-PHENYL]-[BENZYL-TRIAZEN-3-YL]ETHYL ESTER	467.95122		chebi:47622	chebi:72573		pdbechem	TAB;	;formula	C23H26ClN7O2
chebi:99299				LSM-10678		InChI=1S/C25H30FN3O3/c1-2-10-28-21-13-29-20(9-8-18(25(29)32)16-4-3-5-17(26)11-16)23(28)22(19(21)14-30)24(31)27-12-15-6-7-15/h3-5,8-9,11,15,19,21-23,30H,2,6-7,10,12-14H2,1H3,(H,27,31)/t19-,21-,22+,23+/m0/s1	C25H30FN3O3	CCCN1[C@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)F)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCC5CC5	IRMAIVPGTUGMHM-KZKAQZJJSA-N	439.523				lincs	LSM-10678;	;formula	C25H30FN3O3
chebi:35964				penta-2,4-dienoic acid		2,4-pentadienoic acid	SDVVLIIVFBKBMG-UHFFFAOYSA-N	1,3-butadiene-1-carboxylic acid	C5H6O2	InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)	98.09994	[H]C(C=C)=CC(O)=O	but-1,3-diene-1-carboxylic acid	penta-2,4-dienoic acid	penta-2,4-dienoic acids	1,3-butadiene-1-carboxylic acids	but-1,3-diene-1-carboxylic acids		chebi:79020	chebi:25876		cas	626-99-3;	;formula	C5H6O2
chebi:47				(+)-syringaresinol		KOWMJRJXZMEZLD-HCIHMXRSSA-N	[H][C@]12CO[C@H](c3cc(OC)c(O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1cc(OC)c(O)c(OC)c1	(+)-Syringaresinol	418.43700	C22H26O8	InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1	4,4'-(1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(2,6-dimethoxyphenol)	(7alpha,7'alpha,8alpha,8'alpha)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignane-4,4'-diol		chebi:49211		kegg	C10889;	;formula	C22H26O8;	;cas	21453-69-0;	;reaxys	4585066;	;knapsack	C00002631;	;pmid	21500777
chebi:65770				2,3-dihydro-4',4'''-di-O-methylamentoflavone		InChI=1S/C32H24O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-12,14,27,33-36H,13H2,1-2H3/t27-/m0/s1	8-{5-[(2S)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methoxyphenyl}-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one	DAZOCAXXKGNMBF-MHZLTWQESA-N	COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3OC)[C@@H]3CC(=O)c4c(O)cc(O)cc4O3)c2o1	C32H24O10	568.52700		chebi:25240	chebi:25241	chebi:24697		reaxys	11101569;	;formula	C32H24O10;	;pmid	17473463
chebi:79619				4',6-dihydroxy-5,7-dimethoxyflavone		COc1cc2oc(cc(=O)c2c(OC)c1O)-c1ccc(O)cc1	scutellarein 5,7-dimethyl ether	314.28950	6-Hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-4H-chromen-4-one	6-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one	InChI=1S/C17H14O6/c1-21-14-8-13-15(17(22-2)16(14)20)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3	NFSSFGJGSUAWLF-UHFFFAOYSA-N	C17H14O6		chebi:23798		cas	33028-99-8;	;kegg	C15100;	;reaxys	318724;	;formula	C17H14O6
chebi:116358				2-[(3,4-dimethoxyphenyl)methyl]-5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazole		C24H22N2O4	402.443	YFBHMVSAAVDNCB-UHFFFAOYSA-N	InChI=1S/C24H22N2O4/c1-27-20-11-9-18(10-12-20)17-5-7-19(8-6-17)24-26-25-23(30-24)15-16-4-13-21(28-2)22(14-16)29-3/h4-14H,15H2,1-3H3	COC1=CC=C(C=C1)C2=CC=C(C=C2)C3=NN=C(O3)CC4=CC(=C(C=C4)OC)OC				lincs	LSM-27812;	;formula	C24H22N2O4
chebi:32609				D-isoleucinium		C6H14NO2	D-isoleucine cation	InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t4-,5-/m1/s1	(1R,2R)-1-carboxy-2-methylbutan-1-aminium	AGPKZVBTJJNPAG-RFZPGFLSSA-O	D-isoleucinium	CC[C@@H](C)[C@@H]([NH3+])C(O)=O	132.18090		chebi:32613		formula	C6H14NO2
chebi:119362				LSM-30811		C32H39N3O6	XPWZMLBKMSEGRL-WOGZVKCMSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=C(C=C(C=C4)OC)OC)[C@H](C)CO	561.670	InChI=1S/C32H39N3O6/c1-21-17-35(22(2)19-36)31(37)27-13-9-8-12-26(27)25-11-7-6-10-23(25)20-41-30(21)18-34(3)32(38)33-28-15-14-24(39-4)16-29(28)40-5/h6-16,21-22,30,36H,17-20H2,1-5H3,(H,33,38)/t21-,22-,30+/m1/s1				lincs	LSM-30811;	;formula	C32H39N3O6
chebi:97218				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide		SADUCKDCBXEUGG-YCYVKTGYSA-N	C1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	C25H34N2O6	InChI=1S/C25H34N2O6/c28-15-22-24-20(13-18(32-22)14-23(29)27-8-2-1-3-9-27)19-12-17(4-5-21(19)33-24)26-25(30)16-6-10-31-11-7-16/h4-5,12,16,18,20,22,24,28H,1-3,6-11,13-15H2,(H,26,30)/t18-,20-,22+,24+/m0/s1	458.548				lincs	LSM-8597;	;formula	C25H34N2O6
chebi:85114				KT 5926		CCCOc1ccc2n3[C@H]4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccccc5c5c6CNC(=O)c6c(c2c1)c3c45	9-hydroxy-9-methoxycarbonyl-8-methyl-14-n-propoxy-2,3,9,10-tetrahydro-8,11-epoxy-1H,8H,11H-2,7b,11a-triazadibenzo(a,g)cycloocta[cde]trinden-1-one	525.55190	KT5926	methyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-11-propoxy-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate	C30H27N3O6	InChI=1S/C30H27N3O6/c1-4-11-38-15-9-10-19-17(12-15)23-24-18(14-31-27(24)34)22-16-7-5-6-8-20(16)33-26(22)25(23)32(19)21-13-30(36,28(35)37-3)29(33,2)39-21/h5-10,12,21,36H,4,11,13-14H2,1-3H3,(H,31,34)/t21-,29+,30+/m1/s1	KT-5926	ZZWAFVPZTZSAEM-RIGQTMPJSA-N		chebi:74222	chebi:25248	chebi:73080	chebi:26878		cas	126643-38-7;	;pmid	8182431	1659814	7954419	9240372	8529881	9635507	2325635;	;formula	C30H27N3O6;	;reaxys	24302813
chebi:44882				peridinin		[H]O[C@]1([H])C([H])([H])[C@]2(O[C@@]2(\\C([H])=C([H])\\C2=C([H])\\C(OC2=O)=C([H])\\C(=C([H])\\C([H])=C([H])\\C([H])=C([H])\\C([H])=C(\\C([H])=C=C2[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H]	InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17-,30+,32+,37-,38-,39+/m1/s1	(1S,3R,4R)-3-hydroxy-4-{(3E,5E,7E,9E,11Z)-11-[4-{(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]vinyl}-5-oxofuran-2(5H)-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene}-3,5,5-trimethylcyclohexyl acetate	UYRDHEJRPVSJFM-UALYQGSZSA-N	630.81010	PERIDININ		chebi:35307		pdbechem	PID;	;formula	
chebi:124074				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27+,33+/m0/s1	LFCBJIZGBQWHQM-SQQWPVGBSA-N	C35H46N4O5	602.765	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-35516;	;formula	C35H46N4O5
chebi:115445				1-(3,5-dimethyl-4-isoxazolyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		UPIUFFQPNYDCFX-DGGJZMOXSA-N	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@@H]1C)C)OC)C	501.619	C26H39N5O5	InChI=1S/C26H39N5O5/c1-8-11-31-13-16(2)23(34-7)14-30(6)25(32)21-10-9-20(12-22(21)35-15-17(31)3)27-26(33)28-24-18(4)29-36-19(24)5/h9-10,12,16-17,23H,8,11,13-15H2,1-7H3,(H2,27,28,33)/t16-,17+,23+/m1/s1		chebi:24995		lincs	LSM-26902;	;formula	C26H39N5O5
chebi:89702				PC(18:1(11Z)/P-16:0)		GPCho(34:1)	Phosphatidylcholine(18:1n7/16:0)	GPCho(18:1/16:0)	PC(34:1)	Phosphatidylcholine(34:1)	Lecithin	Phosphatidylcholine(18:1/16:0)	[2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	PC(18:1/16:0)	1-Vaccenoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine	PC(18:1w7/16:0)	GPCho(18:1w7/16:0)	C42H82NO7P	744.078	InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)48-39-41(40-50-51(45,46)49-38-36-43(3,4)5)47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,34,37,41H,6-15,17,19-33,35-36,38-40H2,1-5H3/b18-16-,37-34-	QZDZCTPKRWPFFS-RTVLTNFHSA-N	C(C(COC(CCCCCCCCC/C=C\\CCCCCC)=O)O/C=C\\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	PC(18:1n7/16:0)	GPCho(18:1n7/16:0)	PC aa C34:1	Phosphatidylcholine(18:1w7/16:0)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08093;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H82NO7P;	;pmid	24023812
chebi:127550				LSM-39107		C23H29N3O2	JQIVQIXEWIJDCO-XJUOHMSHSA-N	InChI=1S/C23H29N3O2/c1-3-7-17-9-11-18(12-10-17)23-20(14-25-22(28)4-2)26(21(23)16-27)15-19-8-5-6-13-24-19/h3,5-13,20-21,23,27H,4,14-16H2,1-2H3,(H,25,28)/t20-,21+,23-/m0/s1	CCC(=O)NC[C@H]1[C@@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=C(C=C3)C=CC	379.496				lincs	LSM-39107;	;formula	C23H29N3O2
chebi:96694				LSM-8073		565.683	RWAKEFQIDXFPPV-WENCSYSZSA-N	InChI=1S/C30H35N3O6S/c1-21-18-33(22(2)20-34)30(35)27-16-24(11-10-23-8-6-5-7-9-23)17-31-29(27)39-28(21)19-32(3)40(36,37)26-14-12-25(38-4)13-15-26/h5-17,21-22,28,34H,18-20H2,1-4H3/t21-,22+,28+/m1/s1	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)C=CC4=CC=CC=C4)[C@@H](C)CO	C30H35N3O6S		chebi:35358		lincs	LSM-8073;	;formula	C30H35N3O6S
chebi:117857				(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C32H49N3O5	555.750	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	InChI=1S/C32H49N3O5/c1-23-19-35(24(2)22-36)32(37)29-18-27(33(4)5)13-16-30(29)40-25(3)10-8-9-17-39-31(23)21-34(6)20-26-11-14-28(38-7)15-12-26/h11-16,18,23-25,31,36H,8-10,17,19-22H2,1-7H3/t23-,24-,25-,31+/m0/s1	HLAXWBUNQRUQJP-QNBZCSHPSA-N		chebi:24995		lincs	LSM-29306;	;formula	C32H49N3O5
chebi:112460				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		509.621	InChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)9-6-10-28-19(12-24-25-28)16-34-22(17)14-26(3)35(31,32)21-8-5-7-20(11-21)33-4/h5,7-8,11-12,17-18,22,29H,6,9-10,13-16H2,1-4H3/t17-,18-,22+/m1/s1	C23H35N5O6S	IZYFSJYDPLTURU-HMFYCAOWSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)[C@H](C)CO		chebi:24995		lincs	LSM-23872;	;formula	C23H35N5O6S
chebi:2956		chebi:63225		azlocillin		C20H23N5O6S	JTWOMNBEOCYFNV-NFFDBFGFSA-N	azlocilina	461.49200	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N1CCNC1=O)c1ccccc1)C(O)=O	azlocillin	2,2-dimethyl-6beta-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]penam-3alpha-carboxylic acid	azlocilline	InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1	azlocillinum	(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		chebi:17334		wikipedia	Azlocillin;	;cas	37091-66-0;	;lincs	LSM-15179;	;kegg	C06839	D02339;	;formula	C20H23N5O6S;	;patent	US3933795	FR2100682	CN101585844;	;beilstein	5785146;	;drugbank	DB01061;	;pmid	2068466	21883661	20363776	6231603	11036013	21219695	21360610	19292999	6289737	6212725	11397088	6810286;	;reaxys	5785146
chebi:118477				N-cyclohexyl-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		395.494	C1CCC(CC1)NC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	C20H33N3O5	DQIDKWUHVOLFRC-RCCFBDPRSA-N	InChI=1S/C20H33N3O5/c24-14-18-17(22-20(26)13-23-8-10-27-11-9-23)7-6-16(28-18)12-19(25)21-15-4-2-1-3-5-15/h6-7,15-18,24H,1-5,8-14H2,(H,21,25)(H,22,26)/t16-,17+,18+/m0/s1		chebi:22475		lincs	LSM-29926;	;formula	C20H33N3O5
chebi:50547		chebi:9887	chebi:50546		3-(beta-D-ribofuranosyl)uric acid		C10H12N4O7	Uric acid ribonucleoside	3-ribosyluric acid	7,9-dihydro-3-beta-D-ribofuranosyl-1H-purine-2,6,8(3H)-trione	InChI=1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-9(19)12-6)7(18)13-10(14)20/h2,4-5,8,15-17H,1H2,(H2,11,12,19)(H,13,18,20)/t2-,4-,5-,8-/m1/s1	300.22504	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c2[nH]c(=O)[nH]c2c(=O)[nH]c1=O	Urate-3-ribonucleoside	MFGPUMDDJCTHOI-UMMCILCDSA-N	uric acid ribonucleoside	uric acid riboside	3-beta-D-ribofuranosyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione	urate D-ribonucleoside		chebi:50549		beilstein	900193;	;cas	2124-54-1;	;kegg	C05513;	;formula	C10H12N4O7	300.22504
chebi:60274				1,2-dicaproyl-sn-glycero-3-phosphocholine		Dicaproylphosphatidylcholine	454.51520	C20H41NO8P	DVZARZBAWHITHR-GOSISDBHSA-O	1,2-Dicaproylphosphatidylcholine	1,2-Dicaproyl-sn-glycero-3-phosphocholine	InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1/t18-/m1/s1	CCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC		chebi:16110		pmid	3512434;	;formula	C20H41NO8P
chebi:67946				1-oxo-3beta,23-dihydroxyolean-12-en-28-oic acid		BYWZDPHXZQSASO-DLRRJOOFSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@](C)(CO)[C@@H](O)CC(=O)[C@]43C)[C@@H]2C1)C(O)=O	3beta,23-dihydroxy-1-oxoolean-12-en-28-oic acid	C30H46O5	InChI=1S/C30H46O5/c1-25(2)11-13-30(24(34)35)14-12-27(4)18(19(30)16-25)7-8-21-28(27,5)10-9-20-26(3,17-31)22(32)15-23(33)29(20,21)6/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21-,22-,26-,27+,28+,29-,30-/m0/s1	486.68320		chebi:35972	chebi:36130		reaxys	9459129;	;formula	C30H46O5;	;pmid	21309591
chebi:59273				dexbrompheniramine maleate		(S)-2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine maleate	(S)-3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine maleate	(+)-3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine maleate	(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine (2Z)-but-2-enedioate	(S)-3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine maleate	(+)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate	(+)-3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine maleate	C20H23BrN2O4	(S)-1-(p-bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane maleate	(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate	(+)-brompheniramine maleate	SRGKFVAASLQVBO-DASCVMRKSA-N	(+)-2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine maleate	InChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-;/m0./s1	435.31200	(S)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate	OC(=O)\\C=C/C(O)=O.CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1		chebi:3184		cas	2391-03-9;	;drugbank	DB00405;	;kegg	D03704;	;formula	C20H23BrN2O4
chebi:31691				Imidapril hydrochloride		Imidapril hydrochloride	Tanatril (TN)	C20H27N3O6.HCl				cas	89396-94-1;	;kegg	D01549;	;formula	C20H27N3O6.HCl
chebi:126518				(1S,5R)-6-(benzenesulfonyl)-7-[4-(4-fluorophenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		408.490	C1[C@@H]2C([C@@H](N2S(=O)(=O)C3=CC=CC=C3)CN1)C4=CC=C(C=C4)C5=CC=C(C=C5)F	XRNLWPODXOTNKN-AIZNXBIQSA-N	C23H21FN2O2S	InChI=1S/C23H21FN2O2S/c24-19-12-10-17(11-13-19)16-6-8-18(9-7-16)23-21-14-25-15-22(23)26(21)29(27,28)20-4-2-1-3-5-20/h1-13,21-23,25H,14-15H2/t21-,22+,23?				lincs	LSM-38082;	;formula	C23H21FN2O2S
chebi:52413				o-azaxylylene		aza-o-xylylenes	aza-ortho-xylylenes	aza-o-xylylene	aza-ortho-xylylene	o-azaxylylenes		chebi:52412		
chebi:68464				4-(3-methylbut-2-enyl)-L-abrine		InChI=1S/C17H22N2O2/c1-11(2)7-8-12-5-4-6-14-16(12)13(10-19-14)9-15(18-3)17(20)21/h4-7,10,15,18-19H,8-9H2,1-3H3,(H,20,21)/t15-/m0/s1	286.36880	CN[C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C(O)=O	QQMWUGXCTSAHLX-HNNXBMFYSA-N	4-dimethylallyl-L-abrine	N-methyl-4-(3-methylbut-2-en-1-yl)-L-tryptophan	C17H22N2O2		chebi:21752		metacyc	CPD-12352;	;formula	C17H22N2O2
chebi:118302				2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid		GUDXKJZEBVMQGW-UBHSHLNASA-N	InChI=1S/C15H19NO6S/c1-10-2-5-12(6-3-10)23(20,21)16-13-7-4-11(8-15(18)19)22-14(13)9-17/h2-7,11,13-14,16-17H,8-9H2,1H3,(H,18,19)/t11-,13-,14-/m0/s1	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)O	C15H19NO6S	341.381		chebi:35358		lincs	LSM-29751;	;formula	C15H19NO6S
chebi:88572				PI(18:0/20:4(8Z,11Z,14Z,17Z))		1-Stearoyl-2-eicsoic acid	887.130	Phosphatidylinositol(18:0/20:4)	PIno(38:4)	1-Stearoyl-2-eicsoate	PI(18:0/20:4n3)	PI(18:0/20:4w3)	1-Octadecanoyl-2-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(18:0/20:4w3)	[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(38:4)	C47H83O13P	PIno(18:0/20:4n3)	PIno(18:0/20:4)	PIno(18:0/20:4w3)	InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,39,42-47,50-54H,3-4,6,8-10,12,14-16,18,20-21,23,25-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,19-17-,24-22-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	Phosphatidylinositol(18:0/20:4n3)	Phosphatidylinositol(38:4)	OJESNYFIPWSOPO-MTPIFTEDSA-N	1-Stearoyl-2-eicsoatetraenoyl-sn-glycero-3-phosphoinositol	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])(O)=O	PI(18:0/20:4)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09816;	;metacyc	Phosphatidylinositols;	;formula	C47H83O13P;	;pmid	20671299
chebi:110696				N-[(5S,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methoxybenzamide		497.584	WLFCSTFPAYFGAE-YYULODDRSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C	InChI=1S/C27H35N3O6/c1-17-14-30(19(3)31)18(2)16-36-24-13-21(28-26(32)20-7-10-22(34-5)11-8-20)9-12-23(24)27(33)29(4)15-25(17)35-6/h7-13,17-18,25H,14-16H2,1-6H3,(H,28,32)/t17-,18+,25+/m0/s1	C27H35N3O6		chebi:24995		lincs	LSM-22141;	;formula	C27H35N3O6
chebi:123205				2-anilino-5-[(1-phenyl-2-pyrrolyl)methylidene]-4-thiazolone		C1=CC=C(C=C1)NC2=NC(=O)C(=CC3=CC=CN3C4=CC=CC=C4)S2	C20H15N3OS	InChI=1S/C20H15N3OS/c24-19-18(25-20(22-19)21-15-8-3-1-4-9-15)14-17-12-7-13-23(17)16-10-5-2-6-11-16/h1-14H,(H,21,22,24)	345.419	QXJUEICLCKPRFJ-UHFFFAOYSA-N				lincs	LSM-34647;	;formula	C20H15N3OS
chebi:109857				2-chloro-3-[2-(4-methylphenyl)-5-tetrazolyl]pyridine		RCEMVBIZOPRKNR-UHFFFAOYSA-N	271.705	C13H10ClN5	CC1=CC=C(C=C1)N2N=C(N=N2)C3=C(N=CC=C3)Cl	InChI=1S/C13H10ClN5/c1-9-4-6-10(7-5-9)19-17-13(16-18-19)11-3-2-8-15-12(11)14/h2-8H,1H3				lincs	LSM-21285;	;formula	C13H10ClN5
chebi:112679				[4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-(2-oxiranyl)methanone		C1C(C(=NN1)C(=O)C2CO2)C3=CC=C(C=C3)Cl	250.681	SZDKEIKBDDMERI-UHFFFAOYSA-N	InChI=1S/C12H11ClN2O2/c13-8-3-1-7(2-4-8)9-5-14-15-11(9)12(16)10-6-17-10/h1-4,9-10,14H,5-6H2	C12H11ClN2O2				lincs	LSM-24089;	;formula	C12H11ClN2O2
chebi:101597				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-6-oxo-N-(phenylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		411.452	C22H25N3O5	InChI=1S/C22H25N3O5/c1-30-13-19(28)25-20-15(11-24-17(20)8-5-9-18(24)27)16(12-26)21(25)22(29)23-10-14-6-3-2-4-7-14/h2-9,15-16,20-21,26H,10-13H2,1H3,(H,23,29)/t15-,16-,20+,21-/m0/s1	DTBBLQRMWRNBOL-AFMUBRCDSA-N	COCC(=O)N1[C@@H]2[C@@H](CN3C2=CC=CC3=O)[C@@H]([C@H]1C(=O)NCC4=CC=CC=C4)CO		chebi:22475		lincs	LSM-12960;	;formula	C22H25N3O5
chebi:43197		chebi:43191	chebi:36209	chebi:85712		(R)-3-hydroxylauric acid		(3R)-3-hydroxylauric acid	(3R)-3-hydroxydodecanoic acid	(R)-beta-OH dodecanoic acid	(R)-3-hydroxydodecanoic acid	D-3-hydroxydodecanoic acid	(R)-beta-hydroxylauric acid	(R)-beta-OH lauric acid	(R)-3-OH lauric acid	(3R)-3-HYDROXYDODECANOIC ACID	C12H24O3	D-(-)-3-hydroxydodecanoic acid	(R)-3-OH dodecanoic acid	(R)-beta-hydroxydodecanoic acid	MUCMKTPAZLSKTL-LLVKDONJSA-N	(R)-3-hydroxylauric acid	216.31720	CCCCCCCCC[C@@H](O)CC(O)=O	InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1		chebi:85678	chebi:36206		pdbechem	HXD;	;hmdb	HMDB10728;	;formula	216.31720	C12H24O3;	;lipid_maps_instance	LMFA01050251;	;beilstein	3603676;	;drugbank	DB07930;	;pmid	22221091
chebi:66703				(R)-4''-methoxydalbergione		RGSUZUQISVAJJF-GFCCVEGCSA-N	2-methoxy-5-(1-phenylallyl)-p-benzoquinone	(R)-4-methoxydalbergione	InChI=1S/C16H14O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12H,1H2,2H3/t12-/m1/s1	C16H14O3	254.281	2-methoxy-5-[(1R)-1-phenylprop-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione	2-methoxy-5-(1-phenylallyl)-4-benzoquinone	C=1(C(C=C([C@@H](C2=CC=CC=C2)C=C)C(C1)=O)=O)OC		chebi:132124	chebi:47985		kegg	C10505;	;formula	C16H14O3;	;cas	4646-86-0	28396-75-0;	;pmid	14640516;	;knapsack	C00002549;	;reaxys	2054297
chebi:79473				3-[(2,6-Dichlorobenzylidene)amino]-6H-dibenzo[b,d]pyran-6-one		Clc1cccc(Cl)c1\\C=N\\c1ccc2c(c1)oc(=O)c1ccccc21	368.21300	VVHLUWPBNLMWJB-FOKLQQMPSA-N	InChI=1S/C20H11Cl2NO2/c21-17-6-3-7-18(22)16(17)11-23-12-8-9-14-13-4-1-2-5-15(13)20(24)25-19(14)10-12/h1-11H/b23-11+	C20H11Cl2NO2				kegg	C14949;	;formula	C20H11Cl2NO2
chebi:17526		chebi:19085	chebi:11289	chebi:675		1-phosphatidyl-1D-myo-inositol 4-phosphate		1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-4'-phosphate)	C11H18O16P2R2	1-phosphatidyl-1D-myo-inositol 4-monophosphate	1-Phosphatidyl-1D-myo-inositol 4-phosphate	Phosphatidylinositol 4-phosphate	[H][C@@](COC([*])=O)(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O)OC([*])=O	PtdIns4P	PtdIns-4-P	468.19850	1-O-(3-sn-phosphatidyl)-1D-myo-inositol 4-(dihydrogen phosphate)		chebi:37530		kegg	C01277;	;formula	C11H18O16P2R2
chebi:104948				5-methyl-N-[4-(4-morpholinyl)phenyl]-2-pyrazinecarboxamide		C16H18N4O2	298.340	CC1=NC=C(N=C1)C(=O)NC2=CC=C(C=C2)N3CCOCC3	InChI=1S/C16H18N4O2/c1-12-10-18-15(11-17-12)16(21)19-13-2-4-14(5-3-13)20-6-8-22-9-7-20/h2-5,10-11H,6-9H2,1H3,(H,19,21)	MRKTVQZUQWLCPD-UHFFFAOYSA-N				lincs	LSM-16311;	;formula	C16H18N4O2
chebi:112480				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylmethanesulfonamide		C17H31N5O5S	InChI=1S/C17H31N5O5S/c1-13-8-22(14(2)11-23)17(24)6-5-7-21-9-15(18-19-21)12-27-16(13)10-20(3)28(4,25)26/h9,13-14,16,23H,5-8,10-12H2,1-4H3/t13-,14+,16+/m0/s1	417.525	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C)N=N2)[C@H](C)CO	PUHFBKBPROGAIN-SQWLQELKSA-N		chebi:24995		lincs	LSM-23892;	;formula	C17H31N5O5S
chebi:91137				17(R)-HDoHE		C(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\CC)O)(=O)O	344.489	SWTYBBUBEPPYCX-NGHKTGSUSA-N	17R-HDHA	(4Z,7Z,10Z,13Z,15E,17R,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoic acid	17R-hydroxy-4Z,7Z,10Z,13Z,15E,19Z-docosahexaenoic acid	(4Z,7Z,10Z,13Z,15E,17R,19Z)-17-hydroxydocosahexaenoic acid	InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m1/s1	C22H32O3		chebi:72637		metacyc	CPD-17452;	;reaxys	14339387;	;formula	C22H32O3;	;lipid_maps_instance	LMFA04000072
chebi:112634				3-(2-fluorophenyl)-1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		HYXYHDZNHQRBPW-FIKGOQFSSA-N	InChI=1S/C23H33FN6O4/c1-16-12-29(17(2)14-31)22(32)9-6-10-30-18(11-25-27-30)15-34-21(16)13-28(3)23(33)26-20-8-5-4-7-19(20)24/h4-5,7-8,11,16-17,21,31H,6,9-10,12-15H2,1-3H3,(H,26,33)/t16-,17-,21-/m0/s1	C23H33FN6O4	476.545	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@@H](C)CO		chebi:24995		lincs	LSM-24044;	;formula	C23H33FN6O4
chebi:8191				all-trans-phytoene		(6E,10E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	C40H64	7,8,11,12,7',8',11',12'-octahydro-psi,psi-carotene	544.93616	Phytoene	all-trans-phytoene	InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+	YVLPJIGOMTXXLP-KEKOKYSKSA-N	7,7',8,8',11,11',12,12'-octahydro-psi,psi-carotene		chebi:26119		pmid	15705230	23144136;	;beilstein	1845455;	;kegg	C05413;	;hmdb	HMDB02181;	;formula	C40H64;	;lipid_maps_instance	LMPR01070254;	;cas	540-04-5;	;metacyc	PHYTOENE;	;reaxys	1845455
chebi:36423				1H-carbazole		InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-7H,8H2	1H-carbazole	167.20660	UFLWECJWSGWVHB-UHFFFAOYSA-N	C12H9N	C1C=CC=C2C1=Nc1ccccc21		chebi:3391		beilstein	9478749;	;formula	C12H9N
chebi:119729				2-fluoro-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		WLIQRYRMKDXINK-KYTVRQNUSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO	C29H29FN4O4	InChI=1S/C29H29FN4O4/c1-19-16-34(20(2)18-35)29(37)24-14-22(9-8-21-10-12-31-13-11-21)15-32-27(24)38-26(19)17-33(3)28(36)23-6-4-5-7-25(23)30/h4-7,10-15,19-20,26,35H,16-18H2,1-3H3/t19-,20-,26+/m1/s1	516.564				lincs	LSM-31173;	;formula	C29H29FN4O4
chebi:2453		chebi:40459		acyclovir		Zovir	2-amino-9-[(2-hydroxyethoxy)methyl]-1,9-dihydro-6H-purin-6-one	C8H11N5O3	InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)	225.20460	acycloguanosine	aciclovir	aciclovirum	Nc1nc2n(COCCO)cnc2c(=O)[nH]1	MKUXAQIIEYXACX-UHFFFAOYSA-N				wikipedia	Acyclovir;	;lincs	LSM-5459;	;kegg	C06810	D00222;	;formula	C8H11N5O3;	;beilstein	1219402;	;patent	DE2539963	US4199574;	;pdbechem	AC2;	;reaxys	1219402;	;cas	59277-89-3;	;hmdb	HMDB14925;	;drugbank	DB00787;	;pmid	8308511	11687127	24346595	11994034	26024233
chebi:89879				PC(o-18:1(11Z)/18:2(9Z,12Z))		Phosphatidylcholine(18:1w7/18:2w6)	Lecithin	PC(36:3)	PC(18:1/18:2)	1-Vaccenyl-2-linoleoyl-sn-glycero-3-phosphocholine	KBRIWDRDGVERBB-VXKJXORPSA-N	PC(18:1w7/18:2w6)	770.116	GPCho(18:1n7/18:2n6)	Phosphatidylcholine(18:1/18:2)	Phosphatidylcholine(18:1n7/18:2n6)	Phosphatidylcholine(36:3)	GPCho(36:3)	GPCho(18:1w7/18:2w6)	O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])CCCCCCCCCC/C=C\\CCCCCC	trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-en-1-yloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium	PC(O-36:3)	InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15-18,21,23,43H,6-14,19-20,22,24-42H2,1-5H3/b17-15-,18-16-,23-21-/t43-/m1/s1	PC ae C36:3	C44H84NO7P	GPCho(18:1/18:2)	PC(18:1n7/18:2n6)		chebi:36313		hmdb	HMDB13425;	;pmid	24023812;	;formula	C44H84NO7P
chebi:53730				remazole orange-3R		Remazol Brilliant Orange 3R	Brilliant orange 3R	disodium 6-acetamido-4-hydroxy-3-[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonate	Reactive Orange 4	Remazol Orange G	C20H17N3Na2O11S3	DHHGSXPASZBLGC-VPMNAVQSSA-L	[Na+].[Na+].CC(=O)Nc1ccc2cc(c(\\N=N\\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c2c1)S([O-])(=O)=O	617.53700	Reactive orange 16	InChI=1S/C20H19N3O11S3.2Na/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33;;/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b23-22+;;				cas	20262-58-2;	;beilstein	8819776;	;pmid	19647934	19345978	11696055	22531430	16758470	24360991	19733965;	;formula	C20H17N3Na2O11S3;	;reaxys	8819776
chebi:75015				Val-Met		Valylmethionine	L-Val-L-Met	CSCC[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O	VM	248.34200	InChI=1S/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1	L-valyl-L-methionine	YSGSDAIMSCVPHG-YUMQZZPRSA-N	C10H20N2O3S	Valyl-Methionine		chebi:46761		hmdb	HMDB29133;	;reaxys	4746069;	;formula	C10H20N2O3S
chebi:72081				phosphatidylserine 40:3(1-)		C46H83NO10P	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	phosphatidylserine(40:3)	PS 40:3	PS(40:3)	841.1257		chebi:57262		formula	C46H83NO10P
chebi:119211				LSM-30660		521.649	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC(C)C)C4=CC=CC=C4N2C)[C@H](C)CO	C30H39N3O5	VNUWVQZUCWANNH-UZINWLIJSA-N	InChI=1S/C30H39N3O5/c1-19(2)38-30(36)31(5)16-26-20(3)15-33(21(4)17-34)29(35)28-27(23-12-8-7-11-22(23)18-37-26)24-13-9-10-14-25(24)32(28)6/h7-14,19-21,26,34H,15-18H2,1-6H3/t20-,21+,26-/m0/s1		chebi:46867		lincs	LSM-30660;	;formula	C30H39N3O5
chebi:80537				(10S)-Juvenile hormone III diol		COC(=O)\\C=C(/C)CC\\C=C(/C)CC[C@H](O)C(C)(C)O	C16H28O4	MBJDYYPZJXVUHJ-RATZTOCSSA-N	284.39110	InChI=1S/C16H28O4/c1-12(9-10-14(17)16(3,4)19)7-6-8-13(2)11-15(18)20-5/h7,11,14,17,19H,6,8-10H2,1-5H3/b12-7+,13-11+/t14-/m0/s1		chebi:51702	chebi:35681	chebi:25248	chebi:26878		kegg	C16505;	;formula	C16H28O4
chebi:24659				hydroxy-L-glutamic acid				chebi:24662		formula	
chebi:118042				N-[(2R,3R,6S)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		MXCNPCNUBRZJFA-OIISXLGYSA-N	InChI=1S/C19H23ClN2O4/c20-15-4-2-1-3-13(15)10-21-18(24)9-14-7-8-16(17(11-23)26-14)22-19(25)12-5-6-12/h1-4,7-8,12,14,16-17,23H,5-6,9-11H2,(H,21,24)(H,22,25)/t14-,16-,17+/m1/s1	C1CC1C(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC=CC=C3Cl	C19H23ClN2O4	378.851				lincs	LSM-29491;	;formula	C19H23ClN2O4
chebi:28743		chebi:22086	chebi:9793		alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer		C51H89N2O27R	N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	H type 1 glycolipid	alpha-L-fucosyl-(1->2)- beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	Fucalpha1-2Galbeta3GlcNAcbeta4Galbeta4Glcbeta1-1'Cer	alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer	IV2-a-Fuc-Lc4Cer	IV2Fuc-Lc4Cer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide	N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	alpha-Fuc-(1->2)-beta-Gal-(1->3)-beta-GlcNAc-(1->4)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer	(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1		chebi:90802	chebi:23073	chebi:24121		pmid	3392043	1528196	1373469	21149694	9111138;	;formula	C51H89N2O27R
chebi:129700				(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		YTDDESHVJSQIPW-UNCTUWKVSA-N	InChI=1S/C29H32FN3O3/c1-36-27-10-3-2-9-24(27)31-29(35)32-15-4-5-16-33-25(18-32)28(26(33)19-34)21-13-11-20(12-14-21)22-7-6-8-23(30)17-22/h2-3,6-14,17,25-26,28,34H,4-5,15-16,18-19H2,1H3,(H,31,35)/t25-,26-,28+/m0/s1	C29H32FN3O3	489.582	COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F				lincs	LSM-41251;	;formula	C29H32FN3O3
chebi:78998				(15R)-15-hydroxypalmitic acid		272.42350	InChI=1S/C16H32O3/c1-15(17)13-11-9-7-5-3-2-4-6-8-10-12-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m1/s1	(R)-15-hydroxyhexadecanoic acid	WQPQDBIUAFINBH-OAHLLOKOSA-N	(R)-15-hydroxypalmitic acid	(15R)-15-hydroxyhexadecanoic acid	C[C@@H](O)CCCCCCCCCCCCCC(O)=O	C16H32O3		chebi:15904	chebi:78954		reaxys	8157409;	;formula	C16H32O3
chebi:87130				hydroxypyridone antifungal drug		hydroxypyridone antifungal drugs		chebi:23445		formula	
chebi:114832				1-[(4-methylphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylic acid dimethyl ester		IGKWIHYNVWWXOU-UHFFFAOYSA-N	C26H29NO7	467.512	CC1=CC=C(C=C1)CN2C=C(C(C(=C2)C(=O)OC)C3=CC(=C(C(=C3)OC)OC)OC)C(=O)OC	InChI=1S/C26H29NO7/c1-16-7-9-17(10-8-16)13-27-14-19(25(28)33-5)23(20(15-27)26(29)34-6)18-11-21(30-2)24(32-4)22(12-18)31-3/h7-12,14-15,23H,13H2,1-6H3				lincs	LSM-26294;	;formula	C26H29NO7
chebi:89760				Solerol		4,5-Dihydroxyhexanoate	4,5-Dihydroxyhexanoic acid-g-lactone	4,5-Dihydroxyhexanoic acid	Dihydro-5-(1-hydroxyethyl)-2(3H)-furanone	4,5-Dihydroxyhexanoic acid lactone	C6H10O4	5,6-dihydroxyoxepan-2-one	OC1CCC(=O)OCC1O	QFCPIZSGDXQFDK-UHFFFAOYSA-N	InChI=1S/C6H10O4/c7-4-1-2-6(9)10-3-5(4)8/h4-5,7-8H,1-3H2	4,5-Dihydroxyhexanoic acid-gamma-lactone	146.141		chebi:25000		cas	27610-27-1;	;hmdb	HMDB02173;	;pmid	3126356	11052736	11978597;	;formula	C6H10O4
chebi:47619				piclamilast		RP 73401	C18H18Cl2N2O3	3-(cyclopentyloxy)-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide	piclamilastum	381.25300	RP-73-401	COc1ccc(cc1OC1CCCC1)C(=O)Nc1c(Cl)cncc1Cl	RRRUXBQSQLKHEL-UHFFFAOYSA-N	piclamilast	RP 73-401	3-(cyclopentyloxy)-N-(3,5-dichloro-4-pyridyl)-p-anisamide	InChI=1S/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23)	3-(cyclopentyloxy)-N-(3,5-dichloropyridin-4-yl)-4-methoxybenzamide		chebi:35618	chebi:22702	chebi:29347		wikipedia	Piclamilast;	;pdbechem	PIL;	;kegg	D05474;	;formula	C18H18Cl2N2O3;	;cas	144035-83-6;	;drugbank	DB01791;	;reaxys	6937319;	;pmid	7647982	10485818	9316851	7889300	22360706	8864527
chebi:129908				(2R)-2-[(4R,5R)-8-(2-methoxyphenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CNC)[C@H](C)CO	434.551	InChI=1S/C22H30N2O5S/c1-15-13-24(16(2)14-25)30(26,27)22-10-9-17(11-20(22)29-21(15)12-23-3)18-7-5-6-8-19(18)28-4/h5-11,15-16,21,23,25H,12-14H2,1-4H3/t15-,16-,21+/m1/s1	JZQFKZVEVPOAGL-ZOCZFRKYSA-N	C22H30N2O5S		chebi:51683		lincs	LSM-41459;	;formula	C22H30N2O5S
chebi:105904				4,6-dimethyl-2-[[2-oxo-2-(1-piperidinyl)ethyl]thio]-3-pyridinecarbonitrile		289.398	C15H19N3OS	ZOCJVKYOIHAQNJ-UHFFFAOYSA-N	CC1=CC(=NC(=C1C#N)SCC(=O)N2CCCCC2)C	InChI=1S/C15H19N3OS/c1-11-8-12(2)17-15(13(11)9-16)20-10-14(19)18-6-4-3-5-7-18/h8H,3-7,10H2,1-2H3				lincs	LSM-17265;	;formula	C15H19N3OS
chebi:120455				2-methoxy-4-[[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazo]methylidene]-1-cyclohexa-2,5-dienone		COC1=CC=C(C=C1)C2=CN=NC(=N2)NNC=C3C=CC(=O)C(=C3)OC	QDTGTEOQSZCRCC-UHFFFAOYSA-N	C18H17N5O3	InChI=1S/C18H17N5O3/c1-25-14-6-4-13(5-7-14)15-11-20-23-18(21-15)22-19-10-12-3-8-16(24)17(9-12)26-2/h3-11,19H,1-2H3,(H,21,22,23)	351.360				lincs	LSM-31898;	;formula	C18H17N5O3
chebi:38565				(3R,5S)-fluvastatin		CC(C)n1c(\\C=C\\[C@@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12	(+)-(3R,5S)-fluvastatin	(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid	InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1	411.46590	FJLGEFLZQAZZCD-MCBHFWOFSA-N	(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid	C24H26FNO4		chebi:38562		beilstein	8169392;	;pmid	12891229	16480934	12489926	11817313;	;formula	C24H26FNO4;	;reaxys	8169392
chebi:99696				2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[[oxo-[3-(trifluoromethyl)phenyl]methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		C24H23F3N2O6	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)C(F)(F)F)CC(=O)O	InChI=1S/C24H23F3N2O6/c1-29-18-7-6-16(11-21(30)31)35-20(18)12-34-19-8-5-15(10-17(19)23(29)33)28-22(32)13-3-2-4-14(9-13)24(25,26)27/h2-5,8-10,16,18,20H,6-7,11-12H2,1H3,(H,28,32)(H,30,31)/t16-,18-,20+/m1/s1	MPULVBUDJGIXBK-POAQFYNOSA-N	492.445				lincs	LSM-11075;	;formula	C24H23F3N2O6
chebi:72072				phosphatidylserine 38:1(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	817.1043	phosphatidylserine(38:1)	C44H83NO10P	PS(38:1)	PS 38:1		chebi:57262		formula	C44H83NO10P
chebi:79490				17beta-[Bis(2-hydroxyethyl)amino]androst-5-en-3beta-ol		C23H39NO3	377.56070	InChI=1S/C23H39NO3/c1-22-9-7-17(27)15-16(22)3-4-18-19-5-6-21(24(11-13-25)12-14-26)23(19,2)10-8-20(18)22/h3,17-21,25-27H,4-15H2,1-2H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1	IEQZBQLFRAVFHT-FQJIPJFPSA-N	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2N(CCO)CCO				cas	6956-93-0;	;kegg	C14966;	;formula	C23H39NO3
chebi:127961				(6R,7R,8R)-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F	InChI=1S/C25H27FN2O4S/c1-17(2)5-3-6-18-9-11-19(12-10-18)25-22-14-27(15-24(30)28(22)23(25)16-29)33(31,32)21-8-4-7-20(26)13-21/h4,7-13,17,22-23,25,29H,5,14-16H2,1-2H3/t22-,23-,25+/m0/s1	C25H27FN2O4S	CLEQMQKIMXWXCD-SONWIMMPSA-N	470.558				lincs	LSM-39517;	;formula	C25H27FN2O4S
chebi:127104				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		InChI=1S/C35H38N4O4/c1-24-20-39(25(2)23-40)35(42)31-19-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)43-33(24)22-38(3)21-26-9-11-28(12-10-26)27-7-5-4-6-8-27/h4-19,24-25,33,40H,20-23H2,1-3H3,(H,37,41)/t24-,25+,33-/m0/s1	HPXQJKADXJMKNX-DVIHYUSWSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO	C35H38N4O4	578.702				lincs	LSM-38667;	;formula	C35H38N4O4
chebi:25524				NAD(P)				chebi:37007		formula	
chebi:91408				N-tert-butyl-3-[[5-methyl-2-[4-[2-(1-pyrrolidinyl)ethoxy]anilino]-4-pyrimidinyl]amino]benzenesulfonamide		CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)OCCN4CCCC4	524.680	InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)	C27H36N6O3S	JOOXLOJCABQBSG-UHFFFAOYSA-N		chebi:35358		lincs	LSM-1142;	;formula	C27H36N6O3S
chebi:61126				5,6,7,8-tetrahydropterin-6-carboxylic acid		C7H9N5O3	QSIYONWVWDSRRO-UHFFFAOYSA-N	Nc1nc2NCC(Nc2c(=O)[nH]1)C(O)=O	211.17810	InChI=1S/C7H9N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h2,10H,1H2,(H,14,15)(H4,8,9,11,12,13)	2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carboxylic acid		chebi:25384		cas	7449-02-7;	;formula	C7H9N5O3
chebi:62637				L-4-hydroxyglutamate semialdehyde zwitterion		(2S,4R)-2-azaniumyl-4-hydroxy-5-oxopentanoate	InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1	[NH3+][C@@H](C[C@@H](O)C=O)C([O-])=O	L-4-hydroxyglutamate semialdehyde	C5H9NO4	4-hydroxyglutamate semialdehyde	(2S,4R)-2-ammonio-4-hydroxy-5-oxopentanoate	XCXUZPXOFFRGGP-DMTCNVIQSA-N	147.12930		chebi:59869		metacyc	L-4-HYDROXYGLUTAMATE_SEMIALDEHYDE;	;formula	C5H9NO4
chebi:27016				tocotrienolquinone		tocotrienolquinone		chebi:26127		
chebi:28125		chebi:23857	chebi:43162	chebi:4673		all-cis-docosa-4,7,10,13,16,19-hexaenoic acid		DHA	328.48830	cervonic acid	(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid	DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID	(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid	MBMBGCFOFBJSGT-KUBAVDMBSA-N	22:6-4, 7,10,13,16,19	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(O)=O	all-cis-DHA	4,7,10,13,16,19-Docosahexaenoic acid	Docosahexaenoic acid	all-cis-4,7,10,13,16,19-docosahexaenoic acid	docosa-4,7,10,13,16,19-hexaenoic acid	InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-	4,7,10,13,16,19-docosahexaenoic acid	22:6(n-3)	Doconexent	C22H32O2		chebi:36005	chebi:25681		wikipedia	Docosahexaenoic_acid;	;pdbechem	HXA;	;kegg	C06429;	;formula	C22H32O2;	;lipid_maps_instance	LMFA01030185;	;cas	6217-54-5;	;metacyc	CPD-10244;	;reaxys	1715505;	;beilstein	1715505;	;hmdb	HMDB02183;	;drugbank	DB03756;	;pmid	18220672	18072818	12538082	12359365	21045096	17291553
chebi:126914				[(8R,9R,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		481.652	OWCQDSOVMCWDRH-OHSXHVKISA-N	CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C#CCN(C)C	InChI=1S/C27H35N3O3S/c1-21-9-4-5-11-26(21)34(32,33)29-17-6-7-18-30-24(19-29)27(25(30)20-31)23-14-12-22(13-15-23)10-8-16-28(2)3/h4-5,9,11-15,24-25,27,31H,6-7,16-20H2,1-3H3/t24-,25-,27+/m0/s1	C27H35N3O3S				lincs	LSM-38477;	;formula	C27H35N3O3S
chebi:71663				versiconal hydroxyaldehyde form		358.29900	GMVJTFZRAUCHLC-UHFFFAOYSA-N	[H]C(=O)C(CCO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O	4-hydroxy-2-(1,3,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)butanal	InChI=1S/C18H14O8/c19-2-1-7(6-20)13-12(23)5-10-15(17(13)25)18(26)14-9(16(10)24)3-8(21)4-11(14)22/h3-7,19,21-23,25H,1-2H2	versiconal tricyclic form	C18H14O8		chebi:17478	chebi:37496		cas	62218-05-7;	;pmid	15933021	12513978;	;formula	C18H14O8
chebi:95438				N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-[[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide		UWMJOJNRDSZDAZ-SZIVOMCLSA-N	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6	InChI=1S/C34H36F2N4O5/c1-39-29-11-9-25(17-32(41)37-24-13-14-40(19-24)18-21-5-3-2-4-6-21)45-31(29)20-44-30-12-8-23(16-26(30)34(39)43)38-33(42)22-7-10-27(35)28(36)15-22/h2-8,10,12,15-16,24-25,29,31H,9,11,13-14,17-20H2,1H3,(H,37,41)(H,38,42)/t24-,25-,29-,31-/m1/s1	C34H36F2N4O5	618.672				lincs	LSM-6817;	;formula	C34H36F2N4O5
chebi:94108				5-ethyl-3-(5-oxo-2-sulfanylidene-4-imidazolidinylidene)-1H-indol-2-one		273.312	CCC1=CC2=C(C=C1)NC(=O)C2=C3C(=O)NC(=S)N3	C13H11N3O2S	BAXLPGZJUXQOOZ-UHFFFAOYSA-N	InChI=1S/C13H11N3O2S/c1-2-6-3-4-8-7(5-6)9(11(17)14-8)10-12(18)16-13(19)15-10/h3-5H,2H2,1H3,(H,14,17)(H2,15,16,18,19)				lincs	LSM-4715;	;formula	C13H11N3O2S
chebi:103435				N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C27H43N5O6S/c1-19-14-32(20(2)17-33)27(34)23-13-22(29-39(35,36)26-16-31(6)18-28-26)10-11-24(23)38-21(3)9-7-8-12-37-25(19)15-30(4)5/h10-11,13,16,18-21,25,29,33H,7-9,12,14-15,17H2,1-6H3/t19-,20+,21+,25+/m0/s1	ULMVXXWMSACXHE-UWHHFBIGSA-N	C27H43N5O6S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C	565.727		chebi:24995		lincs	LSM-14779;	;formula	C27H43N5O6S
chebi:59063				polymyxin B2		SGPYLFWAQBAXCZ-RUDZPDEXSA-N	InChI=1S/C55H96N16O13/c1-30(2)12-10-11-15-43(74)62-35(16-22-56)50(79)71-45(33(6)73)55(84)67-38(19-25-59)47(76)66-40-21-27-61-54(83)44(32(5)72)70-51(80)39(20-26-60)64-46(75)36(17-23-57)65-52(81)41(28-31(3)4)68-53(82)42(29-34-13-8-7-9-14-34)69-48(77)37(18-24-58)63-49(40)78/h7-9,13-14,30-33,35-42,44-45,72-73H,10-12,15-29,56-60H2,1-6H3,(H,61,83)(H,62,74)(H,63,78)(H,64,75)(H,65,81)(H,66,76)(H,67,84)(H,68,82)(H,69,77)(H,70,80)(H,71,79)/t32-,33-,35+,36+,37+,38+,39+,40+,41+,42-,44+,45+/m1/s1	C55H96N16O13	1189.45010	CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O	4,10-anhydro[N-(6-methylheptanoyl)-L-2,4-diaminobutanoyl-L-threonyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-D-phenylalanyl-L-leucyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-threonine]		chebi:59062		beilstein	8185631;	;kegg	D08401	C11612;	;formula	C55H96N16O13;	;lipid_maps_instance	LMPK14000008;	;cas	1404-26-8;	;pmid	13058849
chebi:120239				4-chloro-N-[(2S,3S,6S)-6-[2-[4-(3-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		494.969	CDLJASURWSOPPJ-RCZSKKKRSA-N	C1C[C@@H]([C@H](O[C@@H]1CCN2C=C(N=N2)C3=CC(=CC=C3)F)CO)NS(=O)(=O)C4=CC=C(C=C4)Cl	InChI=1S/C22H24ClFN4O4S/c23-16-4-7-19(8-5-16)33(30,31)26-20-9-6-18(32-22(20)14-29)10-11-28-13-21(25-27-28)15-2-1-3-17(24)12-15/h1-5,7-8,12-13,18,20,22,26,29H,6,9-11,14H2/t18-,20-,22+/m0/s1	C22H24ClFN4O4S				lincs	LSM-31682;	;formula	C22H24ClFN4O4S
chebi:122958				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C25H29N3O5	451.516	RDOSCOXXMIXCDB-USHXRURQSA-N	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=NC=C5	InChI=1S/C25H29N3O5/c29-14-22-24-20(11-18(32-22)12-23(30)27-13-15-6-8-26-9-7-15)19-10-17(4-5-21(19)33-24)28-25(31)16-2-1-3-16/h4-10,16,18,20,22,24,29H,1-3,11-14H2,(H,27,30)(H,28,31)/t18-,20+,22-,24-/m1/s1				lincs	LSM-34401;	;formula	C25H29N3O5
chebi:130184				[(1S)-1'-(cyclohexylmethyl)-7-methoxy-2-[(1-methyl-4-imidazolyl)sulfonyl]-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		NTMCUFBWTOSBGT-XMMPIXPASA-N	541.708	C28H39N5O4S	InChI=1S/C28H39N5O4S/c1-31-16-25(29-19-31)38(35,36)33-18-28(10-12-32(13-11-28)15-20-6-4-3-5-7-20)26-22-9-8-21(37-2)14-23(22)30-27(26)24(33)17-34/h8-9,14,16,19-20,24,30,34H,3-7,10-13,15,17-18H2,1-2H3/t24-/m1/s1	CN1C=C(N=C1)S(=O)(=O)N2CC3(CCN(CC3)CC4CCCCC4)C5=C([C@H]2CO)NC6=C5C=CC(=C6)OC				lincs	LSM-41733;	;formula	C28H39N5O4S
chebi:28588		chebi:7221	chebi:21628		N-acetylpuromycin		N-Acetylpuromycin	COc1ccc(C[C@H](NC(C)=O)C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1	C24H31N7O6	LADKVYSQIGJMFP-IYRMOJGWSA-N	InChI=1S/C24H31N7O6/c1-13(33)28-16(9-14-5-7-15(36-4)8-6-14)23(35)29-18-17(10-32)37-24(20(18)34)31-12-27-19-21(30(2)3)25-11-26-22(19)31/h5-8,11-12,16-18,20,24,32,34H,9-10H2,1-4H3,(H,28,33)(H,29,35)/t16-,17+,18+,20+,24+/m0/s1	513.547	N-acetylpuromycin		chebi:26404		kegg	C07032;	;formula	C24H31N7O6
chebi:122562				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		GAPZQUHMQDIXFX-RHGYRFJNSA-N	C27H39N3O6	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CCOCC4	501.616	InChI=1S/C27H39N3O6/c1-17-14-30(26(32)20-9-11-35-12-10-20)18(2)16-36-23-8-7-21(28-25(31)19-5-6-19)13-22(23)27(33)29(3)15-24(17)34-4/h7-8,13,17-20,24H,5-6,9-12,14-16H2,1-4H3,(H,28,31)/t17-,18+,24-/m0/s1		chebi:24995		lincs	LSM-34005;	;formula	C27H39N3O6
chebi:91170				11-sulfooxy-9,10-dihydrojasmonic acid		{(1R,2R)-3-oxo-2-[4-(sulfooxy)pentyl]cyclopentyl}acetic acid	308.350	C(=O)(O)C[C@@H]1[C@H](C(CC1)=O)CCCC(OS(O)(=O)=O)C	InChI=1S/C12H20O7S/c1-8(19-20(16,17)18)3-2-4-10-9(7-12(14)15)5-6-11(10)13/h8-10H,2-7H2,1H3,(H,14,15)(H,16,17,18)/t8?,9-,10-/m1/s1	9,10-Dihydrohydroxy-JA Sulfate	IDUGRYTYJSUQEL-VXRWAFEHSA-N	C12H20O7S		chebi:23747	chebi:29281		pmid	25457500;	;formula	C12H20O7S
chebi:79663				4,4-Bis[4-(acetyloxy)phenyl]3-hexanone		368.42300	IKCMGESKFZLMGO-UHFFFAOYSA-N	C22H24O5	CCC(=O)C(CC)(c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1	InChI=1S/C22H24O5/c1-5-21(25)22(6-2,17-7-11-19(12-8-17)26-15(3)23)18-9-13-20(14-10-18)27-16(4)24/h7-14H,5-6H2,1-4H3	4,4-Bis(4-hydroxyphenyl)-3-hexanone diacetate				kegg	C15145;	;formula	C22H24O5
chebi:91836				N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[5-hydroxy-3-(2-oxolanylmethyldisulfanyl)pent-2-en-2-yl]formamide		CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSCC2CCCO2)C	398.546	InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)	JTLXCMOFVBXEKD-UHFFFAOYSA-N	C17H26N4O3S2				lincs	LSM-1753;	;formula	C17H26N4O3S2
chebi:100923				(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		InChI=1S/C29H32F3N3O4S/c1-28(2,3)40(38)35-16-21-15-23(27(37)33-17-29(30,31)32)34-26(25(21)24(35)11-12-36)20-9-5-7-18(13-20)19-8-6-10-22(14-19)39-4/h5-10,13-15,24,36H,11-12,16-17H2,1-4H3,(H,33,37)/t24-,40-/m1/s1	ZACPEVQRHPQJRQ-MMVPYHRJSA-N	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)OC)C(=O)NCC(F)(F)F	575.644	C29H32F3N3O4S				lincs	LSM-12296;	;formula	C29H32F3N3O4S
chebi:47862				fluorous acid		InChI=1S/FHO2/c2-1-3/h2H	hydroxy-lambda(3)-fluoranone	FHO2	CCBQUQZRAYSEST-UHFFFAOYSA-N	F(O)OH	fluorous acid	52.00514	hydroxidooxidofluorine	[H]O[F]=O				gmelin	2175052;	;formula	FHO2
chebi:81816				Tepraloxydim		InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+	341.83000	C17H24ClNO4	IOYNQIMAUDJVEI-BMVIKAAMSA-N	CCC(=N/OC\\C=C\\Cl)\\C1=C(O)CC(CC1=O)C1CCOCC1				cas	149979-41-9;	;kegg	C18540;	;formula	C17H24ClNO4
chebi:53634				neomycin C		NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside	InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1	C23H46N6O13	PGBHMTALBVVCIT-VZXHOKRSSA-N	614.64370				cas	66-86-4;	;kegg	C15652;	;pmid	19713992	9682160	13355298	5137586	17206729	804015	4907002	19382560	849920;	;formula	C23H46N6O13;	;reaxys	101620
chebi:29643				N-butyryl-L-homoserine lactone		CCCC(=O)N[C@@H]1CCOC1=O	N-[(3R)-2-oxotetrahydrofuran-3-yl]butanamide	N-Butyrylhomoserine lactone	InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/t6-/m1/s1	VFFNZZXXTGXBOG-ZCFIWIBFSA-N	171.19370	N-Butyryl-L-homoserine lactone	C8H13NO3		chebi:55474		beilstein	8833344;	;kegg	C11837;	;formula	C8H13NO3;	;lipid_maps_instance	LMFA08030002
chebi:129259				(6S,7S,8R)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		410.507	InChI=1S/C24H30N2O4/c1-30-13-5-6-17-9-11-18(12-10-17)23-20-14-25(15-22(28)26(20)21(23)16-27)24(29)19-7-3-2-4-8-19/h9-12,19-21,23,27H,2-4,7-8,13-16H2,1H3/t20-,21+,23+/m1/s1	KDYLLPKCSGYBGM-GIWBLDEGSA-N	COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4CCCCC4	C24H30N2O4				lincs	LSM-40810;	;formula	C24H30N2O4
chebi:83307				(2S,5R)-4-dodecyl-2,5-dimethylmorpholine		ZFZYQMQYEVIHMY-MSOLQXFVSA-N	(2S,5R)-4-dodecyl-2,5-dimethylmorpholine	C18H37NO	283.49250	InChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-18(3)20-16-17(19)2/h17-18H,4-16H2,1-3H3/t17-,18+/m1/s1	CCCCCCCCCCCCN1C[C@H](C)OC[C@H]1C		chebi:83299		formula	C18H37NO
chebi:2697				Anacrotine		351.395	C\\C=C1\\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3C[C@@H](O)[C@@H](OC1=O)[C@@H]23	Anacrotine	C18H25NO6	InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(20)15(14(12)19)25-16(11)21/h4-5,10,13-15,20,23H,6-9H2,1-3H3/b11-4-/t10-,13-,14-,15-,18-/m1/s1	NPYPUYCITBTPSF-TZCAYXSXSA-N		chebi:25106		cas	5096-49-1;	;kegg	C10277;	;knapsack	C00002078;	;formula	C18H25NO6
chebi:113161				2-[(3,5-dichlorophenyl)hydrazinylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile		InChI=1S/C15H14Cl2N6/c16-10-6-11(17)8-12(7-10)19-20-13(9-18)15-22-21-14-4-2-1-3-5-23(14)15/h6-8,19H,1-5H2	KTRRUWMJMNXPMQ-UHFFFAOYSA-N	C1CCC2=NN=C(N2CC1)C(=NNC3=CC(=CC(=C3)Cl)Cl)C#N	C15H14Cl2N6	349.218		chebi:23697		lincs	LSM-24572;	;formula	C15H14Cl2N6
chebi:127669				[(8R,9S,10R)-9-[4-(3-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C29H34N2O3S/c1-21-8-7-10-25(18-21)23-12-14-24(15-13-23)29-26-19-30(16-5-6-17-31(26)27(29)20-32)35(33,34)28-11-4-3-9-22(28)2/h3-4,7-15,18,26-27,29,32H,5-6,16-17,19-20H2,1-2H3/t26-,27-,29-/m0/s1	CC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)S(=O)(=O)C5=CC=CC=C5C	C29H34N2O3S	YRONVPSRGAJUBK-YCVJPRETSA-N	490.659				lincs	LSM-39226;	;formula	C29H34N2O3S
chebi:73825				Asn-Val		asparaginylvaline	C9H17N3O4	Asparaginyl-Valine	InChI=1S/C9H17N3O4/c1-4(2)7(9(15)16)12-8(14)5(10)3-6(11)13/h4-5,7H,3,10H2,1-2H3,(H2,11,13)(H,12,14)(H,15,16)/t5-,7-/m0/s1	NV	CC(C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(O)=O	KWBQPGIYEZKDEG-FSPLSTOPSA-N	231.24900	L-asparaginyl-L-valine	L-Asn-L-Val		chebi:46761		hmdb	HMDB28744;	;reaxys	6330681;	;formula	C9H17N3O4
chebi:81128				Zedoarol		C15H18O3	CKDRPCYJCDMPFO-PGUXBMHVSA-N	C[C@H]1CC[C@H]2C(=C)Cc3occ(C)c3C(=O)[C@]12O	246.30160	InChI=1S/C15H18O3/c1-8-6-12-13(9(2)7-18-12)14(16)15(17)10(3)4-5-11(8)15/h7,10-11,17H,1,4-6H2,2-3H3/t10-,11-,15-/m0/s1				kegg	C17490;	;formula	C15H18O3
chebi:83318				ovothiol A		201.24600	L-Ovothiol A	5-mercapto-3-methylhistidine	Cn1cnc(S)c1C[C@H](N)C(O)=O	C7H11N3O2S	1-N-Methyl-4-mercaptohistidine	InChI=1S/C7H11N3O2S/c1-10-3-9-6(13)5(10)2-4(8)7(11)12/h3-4,13H,2,8H2,1H3,(H,11,12)/t4-/m0/s1	XWKKYVJREGXHFO-BYPYZUCNSA-N	5-mercapto-3-methyl-L-histidine	3-methyl-5-sulfanyl-L-histidine		chebi:82711	chebi:84076	chebi:83822		wikipedia	Ovothiol_A;	;formula	C7H11N3O2S;	;cas	108418-13-9;	;pmid	11606184	12487629	24510213	8076641	3651433	11420105	23877651	2817362	9022682	8033907;	;knapsack	C00028779;	;reaxys	4684953
chebi:127272				LSM-38832		InChI=1S/C23H31N3O5/c1-15-13-26(3)23(28)18-11-16(12-24)5-7-19(18)30-14-21-20(29-4)8-6-17(31-21)9-10-25(2)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17+,20-,21+/m0/s1	C23H31N3O5	429.510	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C	WOVPJXMLSNBLNW-APMMZXSISA-N		chebi:24995		lincs	LSM-38832;	;formula	C23H31N3O5
chebi:64252				cyclic dehypoxanthinylfutalosine		OC1O[C@@]2(CCC(=O)c3cc(ccc23)C(O)=O)[C@@H](O)[C@H]1O	C14H14O7	cyclic DHFL	294.25680	cyclic dehypoxanthine futalosine	BAUPPZJHTWBQAS-ZZWXXDIBSA-N	Cyclic de-hypoxanthine futalosine	InChI=1S/C14H14O7/c15-9-3-4-14(11(17)10(16)13(20)21-14)8-2-1-6(12(18)19)5-7(8)9/h1-2,5,10-11,13,16-17,20H,3-4H2,(H,18,19)/t10-,11+,13?,14-/m1/s1		chebi:22723		metacyc	CPD-11419;	;kegg	C17017;	;pmid	21098241;	;formula	C14H14O7;	;reaxys	19930668
chebi:96067				N-[[(4S,5S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide		C28H35N3O6S	InChI=1S/C28H35N3O6S/c1-20-17-31(21(2)19-32)38(35,36)26-9-8-22(10-13-28(34)11-4-5-12-28)15-24(26)37-25(20)18-30(3)27(33)23-7-6-14-29-16-23/h6-9,14-16,20-21,25,32,34H,4-5,11-12,17-19H2,1-3H3/t20-,21-,25+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)C(=O)C4=CN=CC=C4)[C@@H](C)CO	WKIFXSCDZKRENS-STWLZBDKSA-N	541.661		chebi:25529		lincs	LSM-7446;	;formula	C28H35N3O6S
chebi:111520				4-iminobutane-1,2,3-triol		OC(C(O)C=N)CO	C4H9NO3	1,2,3-trihydroxy-4-iminobutane	4-iminobutane-1,2,3-triol	VFIFPXVHDFWGQO-UHFFFAOYSA-N	119.119	InChI=1S/C4H9NO3/c5-1-3(7)4(8)2-6/h1,3-8H,2H2		chebi:33271		formula	C4H9NO3
chebi:38358				(2E,4E)-hexa-2,4-dienoic acid		trans,trans-2,4-hexadienoic acid	trans,trans-sorbic acid	C6H8O2	(2E,4E)-2,4-hexadienoic acid	C\\C=C\\C=C\\C(O)=O	(E,E)-SA	WSWCOQWTEOXDQX-MQQKCMAXSA-N	112.12652	SA	trans,trans-SA	alpha-trans-gamma-trans-sorbic acid	(2E,4E)-hexa-2,4-dienoic acid	InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+	(E,E)-2,4-hexadienoic acid	1,3-pentadiene-1-carboxylic acid	(E,E)-sorbic acid	(E,E)-1,3-pentadiene-1-carboxylic acid		chebi:79020	chebi:35962		cas	110-44-1;	;formula	C6H8O2;	;gmelin	260824	3063;	;lipid_maps_instance	LMFA01030100;	;beilstein	1098547;	;pmid	11206806	7979442
chebi:115833				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C24H39N3O4	InChI=1S/C24H39N3O4/c1-7-9-23(28)25-19-10-11-21-20(13-19)24(29)26(5)15-22(30-6)17(3)14-27(12-8-2)18(4)16-31-21/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,25,28)/t17-,18+,22+/m0/s1	COGTYPOCQQQYGQ-NJNPRVFISA-N	433.585	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC)C		chebi:24995		lincs	LSM-27290;	;formula	C24H39N3O4
chebi:126050				(6R,7S,8S)-4-(2-cyclopropyl-1-oxoethyl)-7-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C1CC1CC(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F	InChI=1S/C26H25FN2O3/c27-21-3-1-2-18(12-21)5-4-17-8-10-20(11-9-17)26-22-14-28(24(31)13-19-6-7-19)15-25(32)29(22)23(26)16-30/h1-3,8-12,19,22-23,26,30H,6-7,13-16H2/t22-,23+,26-/m0/s1	C26H25FN2O3	432.488	KVYFFHXHDYUNDP-ZEVJAHDQSA-N				lincs	LSM-37617;	;formula	C26H25FN2O3
chebi:60826				streptothricin acid		streptothricin acids	yazumycins acid	racemomycin acid	yazumycins acids	520.53730	racemomycin acids	C19H36N8O9		chebi:23003	chebi:35931	chebi:37622		formula	C19H36N8O9
chebi:59231				PCM 2477 oligosaccharide		alpha-D-Gal-(1->6)-alpha-D-Glc-(1->4)-alpha-D-GlcN-(1->4)-[D-glycero-alpha-D-manno-Hep-(1->2)]-alpha-D-GalA-(1->3)-[beta-D-GalA-(1->7)-L-glycero-alpha-D-manno-Hep-(1->7)]-L-glycero-alpha-D-manno-Hep-(1->3)-[beta-D-Glc-(1->4)]-L-glycero-alpha-D-manno-Hep-(1->5)-Kdo	alpha-D-Galp-(1->6)-alpha-D-Glcp-(1->4)-alpha-D-GlcpN-(1->4)-[D-glycero-alpha-D-manno-Hepp-(1->2)]-alpha-D-GalpA-(1->3)-[beta-D-GalpA-(1->7)-L-glycero-alpha-D-manno-Hepp-(1->7)]-L-glycero-alpha-D-manno-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-glycero-alpha-D-manno-Hepp-(1->5)-Kdo	Galalpha1-6Glcalpha1-4GlcNalpha1-4(Hepalpha1-2)GalAalpha1-3(GalAbeta1-7Hepalpha1-7)Hepalpha1-3(Glcbeta1-4)Hepalpha1-5Kdo	[H][C@@]1(O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N)[C@H](O[C@H]2O[C@@H]2[C@H](O)[C@@H](OC[C@H](O)[C@@]3([H])O[C@H](O[C@@H]4[C@H](O)[C@@H](O[C@H]5[C@H](O)C[C@@](O)(O[C@]5([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@]([H])([C@H](O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO	GDMSQBJBTLPLHL-KYJAOBSUSA-N	InChI=1S/C72H119NO63/c73-21-25(89)51(128-66-38(102)28(92)24(88)20(122-66)10-118-62-35(99)26(90)22(86)17(5-77)119-62)19(7-79)121-61(21)130-53-42(106)56(133-68-40(104)29(93)32(96)45(124-68)12(81)2-74)70(135-58(53)60(111)112)129-52-41(105)47(16(85)9-116-63-36(100)31(95)34(98)55(132-63)59(109)110)123-64(43(52)107)117-8-15(84)46-33(97)30(94)39(103)67(125-46)131-54-44(108)69(126-48-11(80)1-72(115,71(113)114)136-50(48)14(83)4-76)127-49(13(82)3-75)57(54)134-65-37(101)27(91)23(87)18(6-78)120-65/h11-58,61-70,74-108,115H,1-10,73H2,(H,109,110)(H,111,112)(H,113,114)/t11-,12-,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42+,43+,44+,45-,46-,47-,48+,49-,50-,51-,52+,53-,54-,55+,56-,57-,58+,61-,62+,63-,64+,65+,66-,67-,68-,69+,70-,72-/m1/s1	C72H119NO63	alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->4)-[D-glycero-alpha-D-manno-heptopyranosyl-(1->2)]-beta-D-galactopyranuronosyl-(1->3)-[beta-D-galactopyranuronosyl-(1->7)]-D-glycero-alpha-D-manno-heptopyranosyl-(1->7)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-altro-oct-2-ulopyranosonic acid	alpha-D-galactosyl-(1->6)-alpha-D-glucosyl-(1->4)-alpha-D-glucosaminyl-(1->4)-[D-glycero-alpha-D-manno-heptosyl-(1->2)]-beta-D-galacturonosyl-(1->3)-[beta-D-galacturonosyl-(1->7)]-D-glycero-alpha-D-manno-heptosyl-(1->7)-L-glycero-alpha-D-manno-heptosyl-(1->3)-[beta-D-glucosyl-(1->4)]-L-glycero-alpha-D-manno-heptosyl-(1->5)-3-deoxy-alpha-D-altro-oct-2-ulosonic acid	2006.68420				pmid	19880424;	;formula	C72H119NO63
chebi:113683				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CNC)[C@@H](C)CO	389.489	C21H31N3O4	DLUYSMSGKJYNFL-TYILLQQXSA-N	InChI=1S/C21H31N3O4/c1-13-11-24(14(2)12-25)20(26)9-16-8-17(23-21(27)15-4-5-15)6-7-18(16)28-19(13)10-22-3/h6-8,13-15,19,22,25H,4-5,9-12H2,1-3H3,(H,23,27)/t13-,14+,19+/m1/s1				lincs	LSM-25115;	;formula	C21H31N3O4
chebi:66970				phosphatidylcholine 42:1		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC 42:1	872.28880	C50H98NO8P	phosphatidylcholine 42:1	GPCho(42:1)	PC(42:1)		chebi:57643		formula	C50H98NO8P
chebi:130503				2-cyclopropyl-1-[(1R)-2-(2-cyclopropyl-1-oxoethyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		RXKCHXZGFSIKGE-QFIPXVFZSA-N	InChI=1S/C27H35N3O4/c1-34-19-6-7-20-21(14-19)28-26-22(15-31)30(24(33)13-18-4-5-18)16-27(25(20)26)8-10-29(11-9-27)23(32)12-17-2-3-17/h6-7,14,17-18,22,28,31H,2-5,8-13,15-16H2,1H3/t22-/m0/s1	C27H35N3O4	465.586	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)C(=O)CC5CC5)C(=O)CC6CC6)CO				lincs	LSM-42052;	;formula	C27H35N3O4
chebi:113990				(2S,3S)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C32H37N3O4/c1-22-18-35(23(2)21-36)32(38)29-16-26(11-10-24(3)37)17-33-31(29)39-30(22)20-34(4)19-25-12-14-28(15-13-25)27-8-6-5-7-9-27/h5-9,12-17,22-24,30,36-37H,18-21H2,1-4H3/t22-,23-,24+,30+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	527.655	KSFWKEJSKQZBOG-GBXOJDCZSA-N	C32H37N3O4				lincs	LSM-25422;	;formula	C32H37N3O4
chebi:74157				dTDP-beta-D-fucofuranose(2-)		dTDP-beta-D-fucofuranose	thymidine 5'-[3-(beta-D-fucofuranosyl) diphosphate]	thymidine 5'-[3-(6-deoxy-beta-D-galactofuranosyl) diphosphate]	C16H24N2O15P2	InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(20)9(30-10)5-29-34(25,26)33-35(27,28)32-15-12(22)11(21)13(31-15)7(2)19/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11-,12-,13+,15+/m1/s1	546.31370	dTDP-beta-D-Fucf(2-)	NPFKVELMLMVECN-HDWGPDLJSA-L	[H][C@]1(O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@@H](C)O				metacyc	CPD-15407;	;formula	C16H24N2O15P2;	;pmid	19019146
chebi:117791				N-[[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		596.759	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	DXYWKCBATINIRK-ZRIOWSNCSA-N	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24-,25+,30+/m1/s1	C33H48N4O6		chebi:24995		lincs	LSM-29240;	;formula	C33H48N4O6
chebi:110534				1-[(5S,6S,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C24H38N4O6	HLZNZOORYNMGAS-XGHQBKJUSA-N	478.583	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	InChI=1S/C24H38N4O6/c1-15(2)25-24(31)26-18-8-9-19-20(10-18)34-13-17(4)28(22(29)14-32-6)11-16(3)21(33-7)12-27(5)23(19)30/h8-10,15-17,21H,11-14H2,1-7H3,(H2,25,26,31)/t16-,17-,21+/m0/s1		chebi:24995		lincs	LSM-21981;	;formula	C24H38N4O6
chebi:118982				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]-1-phenylmethanesulfonamide		InChI=1S/C20H30N4O4S/c1-15(2)19-12-24(23-21-19)11-10-17-8-9-18(20(13-25)28-17)22-29(26,27)14-16-6-4-3-5-7-16/h3-7,12,15,17-18,20,22,25H,8-11,13-14H2,1-2H3/t17-,18+,20+/m1/s1	C20H30N4O4S	422.543	RRAIEYROWAKKHB-HBFSDRIKSA-N	CC(C)C1=CN(N=N1)CC[C@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)CC3=CC=CC=C3				lincs	LSM-30431;	;formula	C20H30N4O4S
chebi:116379				8-methyl-4-oxo-N-[3-(4-propyl-1-piperazinyl)propyl]-5H-thieno[3,2-c]quinoline-2-carboxamide		426.577	CCCN1CCN(CC1)CCCNC(=O)C2=CC3=C(S2)C4=C(C=CC(=C4)C)NC3=O	FXVAYIYWMRLPEH-UHFFFAOYSA-N	InChI=1S/C23H30N4O2S/c1-3-8-26-10-12-27(13-11-26)9-4-7-24-23(29)20-15-18-21(30-20)17-14-16(2)5-6-19(17)25-22(18)28/h5-6,14-15H,3-4,7-13H2,1-2H3,(H,24,29)(H,25,28)	C23H30N4O2S				lincs	LSM-27833;	;formula	C23H30N4O2S
chebi:37321				benzo[g]pteridine		c1ccc2nc3ncncc3nc2c1	benzo[g]pteridine	InChI=1S/C10H6N4/c1-2-4-8-7(3-1)13-9-5-11-6-12-10(9)14-8/h1-6H	182.18160	BTZVACANDIHKJX-UHFFFAOYSA-N	C10H6N4				formula	C10H6N4
chebi:109763				7-(2-ethyl-1-piperidinyl)-5-methyl-2-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine		334.459	CCC1CCCCN1C2=CC(=NC3=CC(=NN32)C4=CC(=CC=C4)C)C	InChI=1S/C21H26N4/c1-4-18-10-5-6-11-24(18)21-13-16(3)22-20-14-19(23-25(20)21)17-9-7-8-15(2)12-17/h7-9,12-14,18H,4-6,10-11H2,1-3H3	C21H26N4	DHLLUTCBIJFEBI-UHFFFAOYSA-N				lincs	LSM-21191;	;formula	C21H26N4
chebi:63271				4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc		InChI=1S/C14H21NO14S/c1-4(17)15-8-11(9(19)7(3-16)26-13(8)22)28-14-10(29-30(23,24)25)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/t5-,7+,8+,9-,10+,11+,13+,14-/m0/s1	2-(acetylamino)-2-deoxy-3-O-(4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose	459.38000	ZEUCJYOQJTZLFJ-RBCDGZSOSA-N	2-acetamido-2-deoxy-3-O-(4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS(O)(=O)=O)C(O)=O	C14H21NO14S		chebi:37909		pmid	19416976;	;formula	C14H21NO14S
chebi:24325				glutaramates		glutaramates		chebi:24326		
chebi:96551				1-[[(2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		C19H29BrN4O4	InChI=1S/C19H29BrN4O4/c1-5-6-21-19(27)23(4)10-16-12(2)9-24(13(3)11-25)18(26)15-7-14(20)8-22-17(15)28-16/h7-8,12-13,16,25H,5-6,9-11H2,1-4H3,(H,21,27)/t12-,13+,16-/m1/s1	457.362	LKDAMHONCJEZRZ-DVOMOZLQSA-N	CCCNC(=O)N(C)C[C@@H]1[C@@H](CN(C(=O)C2=CC(=CN=C2O1)Br)[C@@H](C)CO)C		chebi:35618		lincs	LSM-7930;	;formula	C19H29BrN4O4
chebi:48325				5-(1-hydroxybutan-2-yl)isolongifol-5-ene		VTDPAWJRKGTFMY-YYVQVQHNSA-N	2-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]butan-1-ol	2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)butan-1-ol	C19H32O	InChI=1S/C19H32O/c1-6-13(12-20)15-8-9-17(2,3)19-10-7-14(11-19)18(4,5)16(15)19/h13-14,20H,6-12H2,1-5H3/t13?,14-,19-/m0/s1	276.45678	CCC(CO)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1				patent	WO2007030963;	;formula	C19H32O
chebi:129939				LSM-41490		CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC	456.600	InChI=1S/C25H32N2O4S/c1-3-6-19-7-9-20(10-8-19)25-23-17-26(15-4-5-16-27(23)24(25)18-28)32(29,30)22-13-11-21(31-2)12-14-22/h3,6-14,23-25,28H,4-5,15-18H2,1-2H3/t23-,24-,25-/m1/s1	C25H32N2O4S	YCMWBXHYJYTYML-UBFVSLLYSA-N				lincs	LSM-41490;	;formula	C25H32N2O4S
chebi:96485				3-(2-fluorophenyl)-1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)NC3=CC=CC=C3F)C)[C@@H](C)CO	InChI=1S/C27H34FN3O5S/c1-5-6-7-10-21-13-14-26-24(15-21)36-25(19(2)16-31(20(3)18-32)37(26,34)35)17-30(4)27(33)29-23-12-9-8-11-22(23)28/h8-9,11-15,19-20,25,32H,5-6,16-18H2,1-4H3,(H,29,33)/t19-,20+,25+/m1/s1	C27H34FN3O5S	ZRJLNIRQYSTGIF-RNHFSVANSA-N	531.641				lincs	LSM-7864;	;formula	C27H34FN3O5S
chebi:35431				3,3'-diiodo-L-thyronine sulfate		NBAZIIRGURJZJA-LBPRGKRZSA-N	3,3'-T2S	605.14120	InChI=1S/C15H13I2NO7S/c16-10-5-8(6-12(18)15(19)20)1-3-13(10)24-9-2-4-14(11(17)7-9)25-26(21,22)23/h1-5,7,12H,6,18H2,(H,19,20)(H,21,22,23)/t12-/m0/s1	C15H13I2NO7S	3,3'-T2 sulfate	3,3'-diiodothyronine-4-sulfate	3-iodo-O-[3-iodo-4-(sulfooxy)phenyl]-L-tyrosine	N[C@@H](Cc1ccc(Oc2ccc(OS(O)(=O)=O)c(I)c2)c(I)c1)C(O)=O		chebi:37862	chebi:37919		beilstein	8167585;	;cas	64192-57-0;	;formula	C15H13I2NO7S
chebi:43636				5-iodouracil		5-iodopyrimidine-2,4(1H,3H)-dione	InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)	237.98330	Ic1c[nH]c(=O)[nH]c1=O	C4H3IN2O2	KSNXJLQDQOIRIP-UHFFFAOYSA-N				pdbechem	IUR;	;formula	C4H3IN2O2;	;cas	696-07-1;	;drugbank	DB03554;	;pmid	3950402	3007759	2976090	10513989;	;reaxys	4891
chebi:114145				(2R,3R)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(3-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		490.638	C29H38N4O3	InChI=1S/C29H38N4O3/c1-21-17-33(22(2)20-34)29(35)26-14-24(12-11-23-8-5-4-6-9-23)16-31-28(26)36-27(21)19-32(3)18-25-10-7-13-30-15-25/h7,10,13-16,21-23,27,34H,4-6,8-9,17-20H2,1-3H3/t21-,22-,27+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO	NDPUBMYQFYUKKS-LOYIFYEOSA-N		chebi:35618		lincs	LSM-25576;	;formula	C29H38N4O3
chebi:60444				Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t20:0/26:0)		(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate	inositol phosphomannosylinositol phosphoceramide B (C26)	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC	1370.61650	M(IP)2C-2 (C26)	InChI=1S/C64H125NO25P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(67)65-44(48(68)45(66)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2)42-85-91(81,82)90-63-59(79)55(75)54(74)58(78)62(63)88-64-60(80)50(70)49(69)46(87-64)43-86-92(83,84)89-61-56(76)52(72)51(71)53(73)57(61)77/h44-46,48-64,66,68-80H,3-43H2,1-2H3,(H,65,67)(H,81,82)(H,83,84)/t44-,45?,46+,48-,49+,50-,51-,52-,53+,54+,55+,56+,57+,58-,59+,60-,61-,62+,63+,64?/m0/s1	C64H125NO25P2	1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyicosyl hydrogen phosphate]	M(IP)2C-B (C26)	UWURVIZGOYZCSQ-MRMQQYLUSA-N	inositol phosphomannosylinositol phosphoceramide B (20:0/26:0)		chebi:65006		pmid	12923229	18296751;	;formula	C64H125NO25P2
chebi:85505				4-ethoxyaniline		p-aminophenetole	p-aminoethoxybenzene	4-aminophenyl ethyl ether	CCOc1ccc(N)cc1	phenetidine	InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3	IMPPGHMHELILKG-UHFFFAOYSA-N	p-ethoxyaniline	4-ethoxybenzenamine	1-amino-4-ethoxybenzene	p-aminophenyl ethyl ether	4-ethoxyaniline	ethyl p-aminophenol	137.17900	C8H11NO	p-phenetidine	4-ethoxybenzeneamine	4-phenetidine	4-aminophenetole		chebi:35618		cas	156-43-4;	;metacyc	CPD0-2528;	;pmid	6499076	2982385	6404283	14592552	1775431	11696870;	;formula	C8H11NO;	;reaxys	606666
chebi:90243				beta-D-Galp-(1->3)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)]-beta-GalpNAc		beta-D-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactopyranose	beta-D-Gal-(1->3)-[beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->6)]-beta-GalNAc	LDUMOFSHQMRLPF-OSRZFNBPSA-N	C28H48N2O21	Galbeta1-3(Galbeta1-3GlcNAcbeta1-6)GalNAc	748.683	C1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(C)=O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(C)=O)O	InChI=1S/C28H48N2O21/c1-7(34)29-13-23(50-27-21(42)19(40)15(36)9(3-31)48-27)18(39)12(46-25(13)44)6-45-26-14(30-8(2)35)24(17(38)11(5-33)47-26)51-28-22(43)20(41)16(37)10(4-32)49-28/h9-28,31-33,36-44H,3-6H2,1-2H3,(H,29,34)(H,30,35)/t9-,10-,11-,12-,13-,14-,15+,16+,17-,18+,19+,20+,21-,22-,23-,24-,25?,26-,27+,28+/m1/s1	beta-D-galactosyl-(1->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-D-galactosamine	Galb1-3GlcNAcb1-6(Galb1-3)GalNAc	Galbeta1-3GlcNAcbeta1-6(Galbeta1-3)GalNAc				pmid	25568069;	;formula	C28H48N2O21
chebi:130862				N-[[(2S,3R,4S)-3-[4-(3-cyanophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]cyclobutanecarboxamide		C23H25N3O2	375.464	LQGLWQDMHHJODC-YPAWHYETSA-N	C1CC(C1)C(=O)NC[C@@H]2[C@H]([C@H](N2)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)C#N	InChI=1S/C23H25N3O2/c24-12-15-3-1-6-19(11-15)16-7-9-17(10-8-16)22-20(26-21(22)14-27)13-25-23(28)18-4-2-5-18/h1,3,6-11,18,20-22,26-27H,2,4-5,13-14H2,(H,25,28)/t20-,21-,22-/m1/s1		chebi:18379		lincs	LSM-42411;	;formula	C23H25N3O2
chebi:110257				2-[(1S,3R,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		C22H26N2O6S	CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4	FIBNIYVZMCRVDE-WOIRZILMSA-N	446.519	InChI=1S/C22H26N2O6S/c1-24(2)21(26)12-15-11-18-17-10-14(23-31(27,28)16-6-4-3-5-7-16)8-9-19(17)30-22(18)20(13-25)29-15/h3-10,15,18,20,22-23,25H,11-13H2,1-2H3/t15-,18-,20+,22+/m1/s1		chebi:35358		lincs	LSM-21706;	;formula	C22H26N2O6S
chebi:16246		chebi:44693	chebi:45310	chebi:21075	chebi:13009	chebi:4231		D-ribitol 5-phosphate		OC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O	Ribitol 5-phosphate	C5H13O8P	VJDOAZKNBQCAGE-LMVFSUKVSA-N	L-Ribitol 1-phosphate	232.12568	InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1	D-ribitol 5-(dihydrogen phosphate)	D-Ribitol 5-phosphate	5-O-phosphono-D-ribitol		chebi:37534		pdbechem	R5P	OR5;	;kegg	C01068;	;formula	C5H13O8P
chebi:111904				N-[(4R,7S,8S)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C	495.634	KQYPWNZZGCEQSB-GSHUGGBRSA-N	InChI=1S/C24H37N3O6S/c1-6-34(30,31)25-19-10-11-21-20(12-19)24(29)26(4)14-22(32-5)16(2)13-27(17(3)15-33-21)23(28)18-8-7-9-18/h10-12,16-18,22,25H,6-9,13-15H2,1-5H3/t16-,17+,22+/m0/s1	C24H37N3O6S		chebi:24995		lincs	LSM-23317;	;formula	C24H37N3O6S
chebi:126535				[(1S,2aS,8bS)-4-(4-methylphenyl)sulfonyl-2-(3-pyridinylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		435.541	CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]3[C@@H]([C@H](N3CC4=CN=CC=C4)CO)C5=CC=CC=C52	InChI=1S/C24H25N3O3S/c1-17-8-10-19(11-9-17)31(29,30)27-15-22-24(20-6-2-3-7-21(20)27)23(16-28)26(22)14-18-5-4-12-25-13-18/h2-13,22-24,28H,14-16H2,1H3/t22-,23-,24+/m1/s1	SHQNIKSLQGYNDM-SMIHKQSGSA-N	C24H25N3O3S		chebi:35358		lincs	LSM-38099;	;formula	C24H25N3O3S
chebi:66035				(1R,4S)-1-hydroperoxy-p-menth-2-en-8-ol acetate		228.28480	C12H20O4	CC(=O)OC(C)(C)[C@H]1CC[C@@](C)(OO)C=C1	InChI=1S/C12H20O4/c1-9(13)15-11(2,3)10-5-7-12(4,16-14)8-6-10/h5,7,10,14H,6,8H2,1-4H3/t10-,12+/m1/s1	VIUQTXYGNHOJBD-PWSUYJOCSA-N	2-[(1S,4R)-4-hydroperoxy-4-methylcyclohex-2-en-1-yl]propan-2-yl acetate		chebi:47622	chebi:35924		pmid	12419922;	;formula	C12H20O4;	;reaxys	9260434
chebi:80108				Progeldanamycin		JUHXUUXMSBXUJZ-ISVCGJASSA-N	C27H41NO6	475.61750	CO[C@H]1CC\\C=C(C)\\C(=O)Nc2cc(O)cc(C[C@@H](C)C[C@H](OC)[C@H](O)C(C)\\C=C(C)\\[C@@H]1O)c2	InChI=1S/C27H41NO6/c1-16-10-20-13-21(15-22(29)14-20)28-27(32)17(2)8-7-9-23(33-5)25(30)18(3)12-19(4)26(31)24(11-16)34-6/h8,12-16,19,23-26,29-31H,7,9-11H2,1-6H3,(H,28,32)/b17-8+,18-12+/t16-,19?,23+,24+,25+,26-/m1/s1		chebi:24995		kegg	C15823;	;formula	C27H41NO6
chebi:23285				cis-2,6-dimethyl-5-methylenehept-2-enoic acid		HZNKOKJSWBRPRJ-TWGQIWQCSA-N	cis-2-Methyl-5-isopropylhexa-2,5-dienoic acid	(2Z)-2,6-dimethyl-5-methylenehept-2-enoic acid	168.23280	InChI=1S/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)/b9-6-	CC(C)C(=C)C\\C=C(\\C)C(O)=O	C10H16O2		chebi:36153		cas	65860-56-2;	;kegg	C11944;	;formula	C10H16O2
chebi:103298				LSM-14642		FBXKHEMXYYDERF-XIGKFDRGSA-N	C23H29N5O5S	487.574	CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3S(=O)(=O)C4=CN(C=N4)C)CN2C1=O)CO)C(=O)NC5CCC5	InChI=1S/C23H29N5O5S/c1-3-5-14-8-9-17-21-20(22(30)25-15-6-4-7-15)16(12-29)18(10-27(17)23(14)31)28(21)34(32,33)19-11-26(2)13-24-19/h3,5,8-9,11,13,15-16,18,20-21,29H,4,6-7,10,12H2,1-2H3,(H,25,30)/t16-,18-,20+,21+/m0/s1		chebi:46770		lincs	LSM-14642;	;formula	C23H29N5O5S
chebi:81683				9,14-Decaketide intermediate 1		C20H17O8S	417.40900	CC(=O)CC(=O)c1c(CC(=O)CC(=O)CC(=O)S[*])cc2cc(O)cc(O)c2c1O				kegg	C18337;	;formula	C20H17O8S
chebi:29307				nitridocarbon(1+)		CN(+)	26.01744	CN	azanylidynemethylium	[C+]#N	nitridocarbon(1+)	cyanogen cation	NKCCODPFBDGPRJ-UHFFFAOYSA-N	InChI=1S/CN/c1-2/q+1				cas	12539-57-0;	;beilstein	4123672;	;formula	CN
chebi:108902				1-[[(2R,3R)-9-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		C32H45N5O6	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	SMGQOPDVSHJVMI-QLVXXPONSA-N	InChI=1S/C32H45N5O6/c1-21-18-37(22(2)20-38)30(39)17-23-16-26(34-31(40)33-24-8-6-5-7-9-24)12-15-28(23)43-29(21)19-36(3)32(41)35-25-10-13-27(42-4)14-11-25/h10-16,21-22,24,29,38H,5-9,17-20H2,1-4H3,(H,35,41)(H2,33,34,40)/t21-,22-,29+/m1/s1	595.731				lincs	LSM-20301;	;formula	C32H45N5O6
chebi:58718		chebi:74082		S-substituted N-acetyl-L-cysteinate		161.17900	S-substituted N-acetyl-L-cysteinates	an N-acetyl-L-cysteine-S-conjugate	N-acetyl-L-cysteinate S-conjugates	N-acetyl-L-cysteinate S-conjugate	CC(=O)N[C@@H](CS[*])C([O-])=O	C5H7NO3SR		chebi:63470	chebi:33558		pmid	15342574	14556638;	;formula	C5H7NO3SR
chebi:128704				(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		IPKWQNPTBHBRBY-DFIYOIEZSA-N	InChI=1S/C28H35F3N4O3/c1-19-15-35(20(2)18-36)27(37)24-13-21(9-7-11-33(3)4)14-32-26(24)38-25(19)17-34(5)16-22-8-6-10-23(12-22)28(29,30)31/h6,8,10,12-14,19-20,25,36H,11,15-18H2,1-5H3/t19-,20+,25-/m0/s1	C28H35F3N4O3	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)[C@H](C)CO	532.599				lincs	LSM-40258;	;formula	C28H35F3N4O3
chebi:3321				Callicarpone		C20H28O4	332.435	Callicarpone	InChI=1S/C20H28O4/c1-17(2)7-6-8-19(5)13(17)9-12(21)11-10-20(18(3,4)23)16(24-20)15(22)14(11)19/h13,16,23H,6-10H2,1-5H3/t13-,16+,19-,20-/m0/s1	CC(C)(O)[C@]12CC3=C(C(=O)[C@H]1O2)[C@@]1(C)CCCC(C)(C)[C@@H]1CC3=O	USEISAATSWUIGG-MVHCQYFOSA-N				cas	5938-11-4;	;kegg	C09067;	;knapsack	C00003408;	;formula	C20H28O4
chebi:102720				1-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	582.775	SIHQACFNVCTPOW-OLHJXYGRSA-N	C33H50N4O5	InChI=1S/C33H50N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h7-9,13-16,18,23-26,31,38H,10-12,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25+,26+,31+/m1/s1		chebi:24995		lincs	LSM-14066;	;formula	C33H50N4O5
chebi:92077				1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2-pyridinylsulfonyl)piperazine		C17H19N3O6S2	ZIHZMWJPJKTMSZ-UHFFFAOYSA-N	InChI=1S/C17H19N3O6S2/c21-27(22,14-4-5-15-16(13-14)26-12-11-25-15)19-7-9-20(10-8-19)28(23,24)17-3-1-2-6-18-17/h1-6,13H,7-12H2	C1CN(CCN1S(=O)(=O)C2=CC3=C(C=C2)OCCO3)S(=O)(=O)C4=CC=CC=N4	425.482		chebi:35358		lincs	LSM-2073;	;formula	C17H19N3O6S2
chebi:58243				5'-adenylyl sulfate(2-)		5'-O-[(sulfonatooxy)phosphinato]adenosine	adenosine 5'-phosphosulfate	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](O)[C@H]1O	InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/p-2/t4-,6-,7-,10-/m1/s1	IRLPACMLTUPBCL-KQYNXXCUSA-L	425.26900	5'-adenylyl sulfate dianion	C10H12N5O10PS		chebi:58958		formula	C10H12N5O10PS
chebi:51106				Fluo-4FF		InChI=1S/C35H26F4N2O13/c36-19-2-4-23(41(14-31(48)49)15-32(50)51)35(34(19)39)53-6-5-52-28-7-16(1-3-22(28)40(12-29(44)45)13-30(46)47)33-17-8-20(37)24(42)10-26(17)54-27-11-25(43)21(38)9-18(27)33/h1-4,7-11,42H,5-6,12-15H2,(H,44,45)(H,46,47)(H,48,49)(H,50,51)	758.58023	RWUGLXXRIOWFGX-UHFFFAOYSA-N	{[2-(2-{2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-3,4-difluorophenyl](carboxymethyl)amino}acetic acid	C35H26F4N2O13	OC(=O)CN(CC(O)=O)c1ccc(cc1OCCOc1c(F)c(F)ccc1N(CC(O)=O)CC(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12				formula	C35H26F4N2O13
chebi:58542				D-arabino-hex-3-ulose 6-phosphate(2-)		C6H11O9P	InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-4,6-9,11H,1-2H2,(H2,12,13,14)/p-2/t3-,4-,6-/m1/s1	258.11990	UZYFNQCWJLIAKE-ZMIZWQJLSA-L	D-arabino-hex-3-ulose 6-phosphate	6-O-phosphonato-D-arabino-hex-3-ulose	OC[C@@H](O)C(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O				formula	C6H11O9P
chebi:121083				2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thio]-N-(2-furanylmethyl)acetamide		InChI=1S/C19H21N3O2S2/c1-2-15-21-18(25-11-16(23)20-10-12-6-5-9-24-12)17-13-7-3-4-8-14(13)26-19(17)22-15/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,20,23)	C19H21N3O2S2	SHVQDYUDVRFCFR-UHFFFAOYSA-N	387.522	CCC1=NC2=C(C3=C(S2)CCCC3)C(=N1)SCC(=O)NCC4=CC=CO4				lincs	LSM-32526;	;formula	C19H21N3O2S2
chebi:127796				(3-fluorophenyl)-[(1R)-2-[(3-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		InChI=1S/C30H27F2N3O4/c1-33-24-13-22(39-2)9-10-23(24)26-27(33)25(14-36)35(29(38)19-6-4-8-21(32)12-19)17-30(26)15-34(16-30)28(37)18-5-3-7-20(31)11-18/h3-13,25,36H,14-17H2,1-2H3/t25-/m0/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)C5=CC(=CC=C5)F)C(=O)C6=CC(=CC=C6)F)CO	FZZVJYUQJZUIOK-VWLOTQADSA-N	C30H27F2N3O4	531.551				lincs	LSM-39352;	;formula	C30H27F2N3O4
chebi:133104				clofencet		2-(4-chlorophenyl)-3-ethyl-5-oxo-2,5-dihydropyridazine-4-carboxylic acid	N=1N(C(=C(C(C1)=O)C(=O)O)CC)C2=CC=C(C=C2)Cl	C13H11ClN2O3	2-(p-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxo-4-pyridazinecarboxylic acid	InChI=1S/C13H11ClN2O3/c1-2-10-12(13(18)19)11(17)7-15-16(10)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,18,19)	278.691	PIZCXVUFSNPNON-UHFFFAOYSA-N	2-(4-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxopyridazine-4-carboxylic acid	2-(p-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxopyridazine-4-carboxylic acid	2-(p-chlorophenyl)-3-ethyl-5-oxo-2,5-dihydropyridazine-4-carboxylic acid	2-(4-chlorophenyl)-3-ethyl-2,5-dihydro-5-oxo-4-pyridazinecarboxylic acid		chebi:25384		cas	129025-54-3;	;pesticides	clofencet;	;pmid	11695595	21720120;	;formula	C13H11ClN2O3;	;reaxys	8913954
chebi:111161				2-[2-chloro-6-(cyclopentylamino)-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol		C15H20ClN5O4	369.804	C1CCC(C1)NC2=NC(=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)Cl	XSMYYYQVWPZWIZ-UHFFFAOYSA-N	InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)		chebi:26394		lincs	LSM-22604;	;formula	C15H20ClN5O4
chebi:91413				3-[[4-[methyl-[2-(4-methyl-1-piperazinyl)-1-oxoethyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylic acid methyl ester		XZXHXSATPCNXJR-UHFFFAOYSA-N	539.626	C31H33N5O4	InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)	CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)NC(=C3C4=C(C=C(C=C4)C(=O)OC)NC3=O)C5=CC=CC=C5		chebi:46867		lincs	LSM-1152;	;formula	C31H33N5O4
chebi:18140		chebi:37140	chebi:13368	chebi:5599		hydrogen halide		hydrogen halides	hydrogen halide	[F,Cl,Br,I]	HX				formula	HX
chebi:123087				N-[(1R,3S,4aS,9aR)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		InChI=1S/C23H30N2O5/c26-12-20-22-18(9-16(29-20)10-21(27)24-11-13-4-5-13)17-8-15(6-7-19(17)30-22)25-23(28)14-2-1-3-14/h6-8,13-14,16,18,20,22,26H,1-5,9-12H2,(H,24,27)(H,25,28)/t16-,18-,20+,22+/m0/s1	C23H30N2O5	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5CC5	RVCZJXOSFIZTQF-FDGCKHTNSA-N	414.496				lincs	LSM-34530;	;formula	C23H30N2O5
chebi:27801		chebi:29731	chebi:23554		dTDP-L-mycarose		InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/t9-,10-,11+,12+,13?,14-,17+/m0/s1	C17H28N2O14P2	dTDP-L-mycarose	WILFWCJMOXHLEQ-SQHZWGCWSA-N	thymidine 5'-[3-(2,6-dideoxy-3-C-methyl-L-ribo-hexopyranosyl) dihydrogen diphosphate]	dTDP-2,6-dideoxy-3-C-methyl-L-ribo-hexose	546.35682	C[C@@H]1OC(C[C@@](C)(O)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O				kegg	C11916;	;formula	C17H28N2O14P2
chebi:95225				(3R,4R)-4-hydroxy-1,1-dimethyl-3-pyrrolidin-1-iumcarboxylic acid		C7H14NO3	C[N+]1(C[C@H]([C@H](C1)O)C(=O)O)C	WTBNMEWVZFFAPJ-RITPCOANSA-O	InChI=1S/C7H13NO3/c1-8(2)3-5(7(10)11)6(9)4-8/h5-6,9H,3-4H2,1-2H3/p+1/t5-,6+/m1/s1	160.191		chebi:33575		lincs	LSM-6528;	;formula	C7H14NO3
chebi:76273				dodecanedioate(2-)		228.28480	C12H20O4	[O-]C(=O)CCCCCCCCCCC([O-])=O	InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)/p-2	dodecanedioate	TVIDDXQYHWJXFK-UHFFFAOYSA-L		chebi:133291	chebi:28965		metacyc	CPD-10670;	;reaxys	4313813;	;formula	C12H20O4;	;pmid	21886157
chebi:98046				2-[(2S,4aS,12aR)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-chlorophenyl)methyl]acetamide		VDMGESCZGFUZFC-RSEQLOHWSA-N	C29H32ClN5O6	InChI=1S/C29H32ClN5O6/c1-16-27(17(2)41-34-16)33-29(38)32-20-8-11-24-22(12-20)28(37)35(3)23-10-9-21(40-25(23)15-39-24)13-26(36)31-14-18-4-6-19(30)7-5-18/h4-8,11-12,21,23,25H,9-10,13-15H2,1-3H3,(H,31,36)(H2,32,33,38)/t21-,23-,25-/m0/s1	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@H](CC[C@H](O4)CC(=O)NCC5=CC=C(C=C5)Cl)N(C3=O)C	582.048				lincs	LSM-9425;	;formula	C29H32ClN5O6
chebi:17051		chebi:49593	chebi:14271	chebi:5113		fluoride		F	InChI=1S/FH/h1H/p-1	fluoride(1-)	Fluoride	F-	[F-]	Fluorine anion	Fluoride ion	FLUORIDE ION	KRHYYFGTRYWZRS-UHFFFAOYSA-M	F(-)	18.99840	fluoride		chebi:36895	chebi:16042		cas	16984-48-8;	;pdbechem	F;	;kegg	C00742;	;gmelin	14905;	;formula	F
chebi:30662				L-thyronine		C15H15NO4	273.28394	O-(4-hydroxyphenyl)-L-tyrosine	4-(4-hydroxyphenoxy)-L-phenylalanine	KKCIOUWDFWQUBT-AWEZNQCLSA-N	InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1	L-thyronine	N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O		chebi:30661		cas	1596-67-4;	;beilstein	3213472;	;formula	C15H15NO4
chebi:108063				4-hydroxy-N-(2-methyl-4-oxo-3-quinazolinyl)-1-(2-methylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide		PLUCTAKCMVOIKC-UHFFFAOYSA-N	422.478	CC1=NC2=CC=CC=C2C(=O)N1NC(=O)C3=C(C4=C(CCCC4)N(C3=O)CC(C)C)O	InChI=1S/C23H26N4O4/c1-13(2)12-26-18-11-7-5-9-16(18)20(28)19(23(26)31)21(29)25-27-14(3)24-17-10-6-4-8-15(17)22(27)30/h4,6,8,10,13,28H,5,7,9,11-12H2,1-3H3,(H,25,29)	C23H26N4O4				lincs	LSM-19440;	;formula	C23H26N4O4
chebi:90858				alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1<->1')-N-acylsphingosine(2-)		alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1<->1')-ceramide(2-)	1069.130	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1<->1')-N-acylsphingosine(2-)	alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1<->1')-N-acylsphing-4-enine	C47H78N3O24R	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1<->1')-Cer(2-)	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1<->1')-N-acylsphing-4-enine(2-)	O([C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])O)[H])C([O-])=O)O)CO)C[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*		chebi:90859		formula	C47H78N3O24R
chebi:123651				(2S,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		InChI=1S/C31H39N3O4/c1-22-18-34(23(2)21-35)31(36)28-17-25(32(3)4)13-16-29(28)38-30(22)20-33(5)19-24-11-14-27(15-12-24)37-26-9-7-6-8-10-26/h6-17,22-23,30,35H,18-21H2,1-5H3/t22-,23+,30-/m1/s1	C31H39N3O4	517.660	WHHZCPPSCKMHDQ-DUELTEGESA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H](C)CO		chebi:35618		lincs	LSM-35093;	;formula	C31H39N3O4
chebi:69670				5-Methoxygalbelgin		FUFHSLKNBJRCDG-WJWAULOUSA-N	402.48070	InChI=1S/C23H30O6/c1-13-14(2)22(16-11-19(26-5)23(28-7)20(12-16)27-6)29-21(13)15-8-9-17(24-3)18(10-15)25-4/h8-14,21-22H,1-7H3/t13-,14-,21-,22-/m0/s1	C23H30O6	COc1ccc(cc1OC)[C@H]1O[C@@H]([C@@H](C)[C@@H]1C)c1cc(OC)c(OC)c(OC)c1				pmid	21936523;	;formula	C23H30O6
chebi:57956				3-amino-3-(4-hydroxyphenyl)propanoic acid zwitterion		181.18850	[NH3+]C(CC([O-])=O)c1ccc(O)cc1	InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)	3-amino-3-(4-hydroxyphenyl)propanoate	3-ammonio-3-(4-hydroxyphenyl)propanoate	3-azaniumyl-3-(4-hydroxyphenyl)propanoate	JYPHNHPXFNEZBR-UHFFFAOYSA-N	C9H11NO3				formula	C9H11NO3
chebi:113688				(2R,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		493.563	C26H34F3N3O3	InChI=1S/C26H34F3N3O3/c1-17-13-32(18(2)16-33)25(34)21-7-6-8-22(30(3)4)24(21)35-23(17)15-31(5)14-19-9-11-20(12-10-19)26(27,28)29/h6-12,17-18,23,33H,13-16H2,1-5H3/t17-,18+,23+/m1/s1	UEVJVAFABFCLJH-STSQHVNTSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO				lincs	LSM-25120;	;formula	C26H34F3N3O3
chebi:103367				4,4,4-trifluoro-N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)35-23-10-11-25-24(15-23)28(40)37(21(4)18-38)16-20(3)26(42-14-8-7-9-22(5)43-25)17-36(6)27(39)12-13-30(31,32)33/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H2,34,35,41)/t20-,21+,22-,26+/m0/s1	C30H47F3N4O6	NPRRWKGRZALGNG-IMIIHFCZSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	616.714		chebi:24995		lincs	LSM-14711;	;formula	C30H47F3N4O6
chebi:98593				LSM-9972		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	516.629	InChI=1S/C31H36N2O5/c1-21-15-33(22(2)18-34)31(35)27-11-7-6-10-26(27)25-9-5-4-8-24(25)19-36-30(21)17-32(3)16-23-12-13-28-29(14-23)38-20-37-28/h4-14,21-22,30,34H,15-20H2,1-3H3/t21-,22+,30-/m1/s1	C31H36N2O5	VTMUWCMJICVSQX-VDZJOXJSSA-N				lincs	LSM-9972;	;formula	C31H36N2O5
chebi:25676		chebi:7755		oligopeptide		oligopeptides	oligopeptido	Oligopeptid		chebi:16670		wikipedia	Oligopeptide
chebi:58083				glycerol 2-phosphate(2-)		170.05780	OCC(CO)OP([O-])([O-])=O	2-(phosphonatooxy)propane-1,3-diol	InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2	1,3-dihydroxypropan-2-yl phosphate	DHCLVCXQIBBOPH-UHFFFAOYSA-L	glycerol 2-phosphate dianion	glycerol 2-phosphate	C3H7O6P				formula	C3H7O6P
chebi:111848				1-(1,3-benzodioxol-5-yl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H32N4O6	SLXXNDOTBOUXJA-PBPSECFOSA-N	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C	484.546	InChI=1S/C25H32N4O6/c1-15-11-26-16(2)13-33-21-9-17(5-7-19(21)24(30)29(3)12-23(15)32-4)27-25(31)28-18-6-8-20-22(10-18)35-14-34-20/h5-10,15-16,23,26H,11-14H2,1-4H3,(H2,27,28,31)/t15-,16-,23+/m0/s1		chebi:24995		lincs	LSM-23261;	;formula	C25H32N4O6
chebi:709				10beta-hydroxy-6beta-isobutyrylfuranoeremophilane		InChI=1S/C19H28O4/c1-11(2)17(20)23-16-15-12(3)10-22-14(15)9-19(21)8-6-7-13(4)18(16,19)5/h10-11,13,16,21H,6-9H2,1-5H3/t13-,16+,18-,19-/m0/s1	320.424	C19H28O4	10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane	CC(C)C(=O)O[C@@H]1c2c(C)coc2C[C@@]2(O)CCC[C@H](C)[C@@]12C	WWBNAQLGGJMUOJ-BIGGFVEDSA-N				cas	60410-89-1;	;kegg	C09685;	;knapsack	C00003148;	;formula	C19H28O4
chebi:57867				nucleoside 5'-phosphate dianion		nucleoside 5'-phosphate dianions	a nucleoside 5'-phosphate	194.07920	C5H7O6PR2	O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])([O-])=O				formula	C5H7O6PR2
chebi:103774				N-[[(4R,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide		C27H36N2O6S2	InChI=1S/C27H36N2O6S2/c1-19-9-12-24(13-10-19)36(31,32)28(4)17-26-20(2)16-29(21(3)18-30)37(33,34)27-14-11-23(15-25(27)35-26)22-7-5-6-8-22/h7,9-15,20-21,26,30H,5-6,8,16-18H2,1-4H3/t20-,21+,26+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@@H](C)CO	548.718	ZNXYRHHWSDGXHP-SWYRRKHMSA-N		chebi:35358		lincs	LSM-15118;	;formula	C27H36N2O6S2
chebi:78899				trypan blue(4-)		Cc1cc(ccc1\\N=N\\c1c(O)c2c(N)cc(cc2cc1S([O-])(=O)=O)S([O-])(=O)=O)-c1ccc(\\N=N\\c2c(O)c3c(N)cc(cc3cc2S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1	868.84800	C34H24N6O14S4	InChI=1S/C34H28N6O14S4/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/p-4/b39-37+,40-38+	3,3'-[(3,3'-dimethylbiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis(5-amino-4-hydroxynaphthalene-2,7-disulfonate)	ZBNARPCCDMHDDV-HVMBLDELSA-J		chebi:33554		formula	C34H24N6O14S4
chebi:118114				N-[(2S,3R,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide		InChI=1S/C20H30FN3O6S/c21-16-3-1-2-4-19(16)31(27,28)22-8-7-15-5-6-17(18(14-25)30-15)23-20(26)13-24-9-11-29-12-10-24/h1-4,15,17-18,22,25H,5-14H2,(H,23,26)/t15-,17+,18+/m0/s1	OCKURQXTXDTUJZ-CGTJXYLNSA-N	C20H30FN3O6S	459.534	C1C[C@H]([C@H](O[C@@H]1CCNS(=O)(=O)C2=CC=CC=C2F)CO)NC(=O)CN3CCOCC3		chebi:22475		lincs	LSM-29563;	;formula	C20H30FN3O6S
chebi:84127				2-carboxyacyl-CoA		C24H37N7O19P3SR	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C([*])C(O)=O	2-carboxyacyl-coenzyme A		chebi:17984		formula	C24H37N7O19P3SR
chebi:61635				alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GalpNAc		2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	C28H48N2O20	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-D-GalNAc	OEMMSBBXHGIOBY-LPXSYPPGSA-N	InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-13(29-8(2)34)19(40)16(37)10(4-31)46-26)18(39)12(6-33)47-28(24)48-22-14(30-9(3)35)25(43)45-11(5-32)17(22)38/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18-,19+,20+,21-,22+,23-,24+,25?,26+,27-,28-/m0/s1	(Gal)1 (GalNAc)2 (LFuc)1	732.68210				kegg	G00641;	;pmid	2112026	14623089	12007473;	;formula	C28H48N2O20;	;reaxys	9181276
chebi:102850				2-[(1R,3S,4aR,9aS)-6-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C23H23NO8	InChI=1S/C23H23NO8/c1-28-21(26)9-14-8-16-15-7-13(3-5-17(15)32-22(16)20(10-25)31-14)24-23(27)12-2-4-18-19(6-12)30-11-29-18/h2-7,14,16,20,22,25H,8-11H2,1H3,(H,24,27)/t14-,16+,20+,22-/m0/s1	COC(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5	441.432	HFIMGBHSBJMCIP-VGOBXOCWSA-N				lincs	LSM-14196;	;formula	C23H23NO8
chebi:124012				N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C24H41N3O6S	HNAHSZOZZNPVNF-FZONSQQESA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C	InChI=1S/C24H41N3O6S/c1-17-14-27(18(2)16-28)24(29)21-13-20(25-34(6,30)31)10-11-22(21)33-19(3)9-7-8-12-32-23(17)15-26(4)5/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18-,19-,23-/m1/s1	499.666		chebi:24995		lincs	LSM-35454;	;formula	C24H41N3O6S
chebi:77211				(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoate		InChI=1S/C30H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-29H2,1H3,(H,31,32)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCC([O-])=O	C30H47O2	C30:6(omega-3)(1-)	439.69350	BKFMERKCQDCYIE-KUBAVDMBSA-M	all-cis-triaconta-12,15,18,21,24,27-hexaenoate	(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoate	(12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate		chebi:76567	chebi:78080	chebi:58950		formula	C30H47O2
chebi:78181				(2E,9E)-octadecadienoyl-CoA		InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,18-19,26-28,32-34,38,49-50H,4-10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11+,19-18+/t28-,32-,33-,34+,38-/m1/s1	(2E,9E)-octadecadienoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E,9E)-octadeca-2,9-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	C39H66N7O17P3S	1029.96400	CCCCCCCC\\C=C\\CCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	REOYMONHGHULEY-RTEUONABSA-N		chebi:33184	chebi:50998	chebi:85348		formula	C39H66N7O17P3S
chebi:59771				8-chlorotheophylline		InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)	214.60900	RYIGNEOBDRVTHA-UHFFFAOYSA-N	Cn1c2nc(Cl)[nH]c2c(=O)n(C)c1=O	8-chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione	C7H7ClN4O2	1,3-dimethyl-8-chloroxanthine	8-chloro-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione				cas	85-18-7;	;beilstein	203068;	;reaxys	203068;	;formula	C7H7ClN4O2
chebi:79991				GW 0742		Cc1nc(sc1CSc1ccc(OCC(O)=O)c(C)c1)-c1ccc(c(F)c1)C(F)(F)F	C21H17F4NO3S2	471.48800	InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)	HWVNEWGKWRGSRK-UHFFFAOYSA-N		chebi:25384		cas	317318-84-6;	;lincs	LSM-3867;	;kegg	C15625;	;formula	C21H17F4NO3S2
chebi:28823		chebi:19249	chebi:10498		2'-deoxyinosine-5'-diphosphate		2'-Deoxyinosine-5'-diphosphate	InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1	O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)n1cnc2c1nc[nH]c2=O	2'-Deoxyinosine 5'-diphosphate	2'-deoxyinosine 5'-(trihydrogen diphosphate)	BKUSIKGSPSFQAC-RRKCRQDMSA-N	C10H14N4O10P2	412.18650	dIDP		chebi:37036		beilstein	7397772;	;kegg	C01344;	;formula	C10H14N4O10P2
chebi:83908				N-tetracosenoyl-(3-O-sulfo-D-galactosyl)sphingosine(1-)		C24:1 galactosylceramide sulfate	3-O-sulfo-D-galactosyl-N-tetracosenoylsphing-4-enine(1-)	889.2933	C48H90NO11S	N-(tetracosenoyl)-(3-O-sulfo-D-galactosyl)-sphing-4-enine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC([*])=O		chebi:83875		formula	C48H90NO11S
chebi:77184				1-palmityl-2-arachidonoyl-sn-glycerol		C39H70O4	DG O-16:0/20:4(omega-6)	1-hexadecyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero	1-hexadecyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycerol	XJABYZRQSHIMPE-ZJLQSMOZSA-N	(2S)-1-(hexadecyloxy)-3-hydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	InChI=1S/C39H70O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(41)43-38(36-40)37-42-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,38,40H,3-10,12,14-16,18,20,23-25,27,29-37H2,1-2H3/b13-11-,19-17-,22-21-,28-26-/t38-/m0/s1	1-O-hexadecyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycerol	602.97070	1-palmityl-2-arachidonoyl diglyceride	CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC		chebi:52595		formula	C39H70O4
chebi:78323				ethyl (2R)-lactate		118.13110	LZCLXQDLBQLTDK-SCSAIBSYSA-N	ethyl (2R)-2-hydroxypropanoate	CCOC(=O)[C@@H](C)O	C5H10O3	InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3/t4-/m1/s1	ethyl (R)-(+)-lactate		chebi:78321		reaxys	1720840;	;formula	C5H10O3
chebi:78359				Delta(4)-dafachronoyl-CoA(4-)		1160.11000	Delta(4)-dafachronoyl-coenzyme A(4-)	InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,28?,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1	C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	3-oxocholest-4-en-26-oyl-CoA	C48H72N7O18P3S	3-oxocholest-4-en-26-oyl-CoA(4-)	QHTNQHCVKNUPEI-OTVFJGRSSA-J	3-oxocholest-4-en-26-oyl-coenzyme A(4-)		chebi:131622		formula	C48H72N7O18P3S
chebi:112568				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		OLIWWUKSUJJEPA-FHAGJXEFSA-N	InChI=1S/C26H36N6O3/c1-19-14-31(20(2)17-33)26(34)7-5-11-32-23(13-28-29-32)18-35-25(19)16-30(3)15-21-8-9-22-6-4-10-27-24(22)12-21/h4,6,8-10,12-13,19-20,25,33H,5,7,11,14-18H2,1-3H3/t19-,20-,25+/m1/s1	C26H36N6O3	480.603	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)[C@H](C)CO		chebi:24995		lincs	LSM-23978;	;formula	C26H36N6O3
chebi:88511				DG(18:0/18:3(6Z,9Z,12Z)/0:0)		C39H70O5	618.972	DAG(36:3)	Diacylglycerol(18:0/18:3)	DAG(18:0/18:3w6)	Diacylglycerol(18:0/18:3w6)	DG(36:3)	Diacylglycerol	Diglyceride	DG(18:0/18:3n6)	UZECZIKHMHALLK-AXXSQWPMSA-N	1-Stearoyl-2-g-linolenoyl-sn-glycerol	(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate	Diacylglycerol(36:3)	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	DAG(18:0/18:3n6)	Diacylglycerol(18:0/18:3n6)	InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,37,40H,3-11,13,15-17,19,21-23,25,27-36H2,1-2H3/b14-12-,20-18-,26-24-/t37-/m0/s1	DG(18:0/18:3w6)	1-Stearoyl-2-gamma-linolenoyl-sn-glycerol	DG(18:0/18:3)	DAG(18:0/18:3)		chebi:18035		hmdb	HMDB07162;	;pmid	20671299;	;formula	C39H70O5
chebi:35419				26-hydroxycholesterol 3-sulfate		482.71714	C27H46O5S	26-hydroxycholest-5-en-3beta-yl hydrogen sulfate	QCSROMOVNFYJNF-CCDZVGGQSA-N	InChI=1S/C27H46O5S/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(32-33(29,30)31)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28H,5-7,9-17H2,1-4H3,(H,29,30,31)/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCCC(C)CO		chebi:16158		formula	C27H46O5S
chebi:65660				corynoline		367.39510	[H][C@]12N(C)Cc3c4OCOc4ccc3[C@@]1(C)[C@@H](O)Cc1cc3OCOc3cc21	(5bR,6S,12bR)-5b,13-dimethyl-5b,6,7,12b,13,14-hexahydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-6-ol	(11S,13R,14R)-corynoline	InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3/t18-,20+,21-/m0/s1	(+)-corynoline	C21H21NO5	13-methylchelidonine	IQUGPRHKZNCHGC-TYPHKJRUSA-N		chebi:35681		cas	18797-79-0;	;pmid	11156180	20641061	15139147	17366734	11498866	12510831;	;formula	C21H21NO5;	;reaxys	4275687
chebi:116532				N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-2-benzofurancarboxamide		C19H17NO4	323.343	CC1=CC2=C(C=C1)OC(=C2C)C(=O)NCC3=CC4=C(C=C3)OCO4	BHQANQKXHBAXHP-UHFFFAOYSA-N	InChI=1S/C19H17NO4/c1-11-3-5-15-14(7-11)12(2)18(24-15)19(21)20-9-13-4-6-16-17(8-13)23-10-22-16/h3-8H,9-10H2,1-2H3,(H,20,21)				lincs	LSM-27986;	;formula	C19H17NO4
chebi:123467				1-[(2R,3R,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2-fluorophenyl)urea		InChI=1S/C21H25ClFN3O5S/c22-14-5-8-16(9-6-14)32(29,30)24-12-11-15-7-10-19(20(13-27)31-15)26-21(28)25-18-4-2-1-3-17(18)23/h1-6,8-9,15,19-20,24,27H,7,10-13H2,(H2,25,26,28)/t15-,19-,20+/m1/s1	FXQPIHLBIKTXQP-YSGRDPCXSA-N	C1C[C@H]([C@@H](O[C@H]1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CO)NC(=O)NC3=CC=CC=C3F	485.959	C21H25ClFN3O5S				lincs	LSM-34909;	;formula	C21H25ClFN3O5S
chebi:111486				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		MIRHJXKFLNBQHA-UAVUOLJFSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	576.476	InChI=1S/C26H31Cl2N7O4/c1-16-10-35(17(2)14-36)26(38)20-9-19(30-25(37)13-34-15-29-31-32-34)5-7-23(20)39-24(16)12-33(3)11-18-4-6-21(27)22(28)8-18/h4-9,15-17,24,36H,10-14H2,1-3H3,(H,30,37)/t16-,17-,24-/m0/s1	C26H31Cl2N7O4		chebi:23697		lincs	LSM-22942;	;formula	C26H31Cl2N7O4
chebi:92741				4-[4-[(4-methoxyphenyl)methyl]-1-piperidinyl]thieno[2,3-d]pyrimidine		HRONYAMGJANALM-UHFFFAOYSA-N	339.456	InChI=1S/C19H21N3OS/c1-23-16-4-2-14(3-5-16)12-15-6-9-22(10-7-15)18-17-8-11-24-19(17)21-13-20-18/h2-5,8,11,13,15H,6-7,9-10,12H2,1H3	C19H21N3OS	COC1=CC=C(C=C1)CC2CCN(CC2)C3=C4C=CSC4=NC=N3				lincs	LSM-2934;	;formula	C19H21N3OS
chebi:72553				Ins-1-P-Cer(d20:0/14:0)(1-)		C40H79NO11P	(2S,3R)-3-hydroxy-2-(tetradecanoylamino)icosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	781.02970	CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC	InChI=1S/C40H80NO11P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-33(42)32(41-34(43)30-28-26-24-22-19-14-12-10-8-6-4-2)31-51-53(49,50)52-40-38(47)36(45)35(44)37(46)39(40)48/h32-33,35-40,42,44-48H,3-31H2,1-2H3,(H,41,43)(H,49,50)/p-1/t32-,33+,35-,36-,37+,38+,39+,40-/m0/s1	IPC-A 20:0/14:0	NUJSLMICTSILAE-FLTMMBLOSA-M	inositol-P-ceramide-A (20:0/14:0)		chebi:72460	chebi:75476		formula	C40H79NO11P
chebi:128845				N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		HXZIZSCMFAWFBH-FOWIORFYSA-N	InChI=1S/C37H49N3O8S/c1-26-23-40(27(2)25-41)37(43)33-22-30(38-49(44,45)32-17-15-31(46-5)16-18-32)14-19-34(33)48-28(3)11-9-10-20-47-35(26)24-39(4)36(42)21-29-12-7-6-8-13-29/h6-8,12-19,22,26-28,35,38,41H,9-11,20-21,23-25H2,1-5H3/t26-,27+,28-,35-/m0/s1	695.868	C37H49N3O8S	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4		chebi:24995		lincs	LSM-40397;	;formula	C37H49N3O8S
chebi:128303				1-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		LVWPDIFFHCBIRV-ZGQJUUMOSA-N	InChI=1S/C33H56N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h15-16,18,23-27,31,38H,7-14,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25-,26+,31-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3	C33H56N4O5	588.823		chebi:24995		lincs	LSM-39858;	;formula	C33H56N4O5
chebi:116925				8-(4-methoxyphenyl)-7-methyl-3-(phenylmethyl)purine-2,6-dione		C20H18N4O3	InChI=1S/C20H18N4O3/c1-23-16-18(21-17(23)14-8-10-15(27-2)11-9-14)24(20(26)22-19(16)25)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,22,25,26)	LEOPPMHUMJRAHV-UHFFFAOYSA-N	362.383	CN1C2=C(N=C1C3=CC=C(C=C3)OC)N(C(=O)NC2=O)CC4=CC=CC=C4				lincs	LSM-28375;	;formula	C20H18N4O3
chebi:72613				16-HDoHE		344.48770	(4Z,7Z,10Z,13Z,17E,19Z)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoic acid	InChI=1S/C22H32O3/c1-2-3-4-15-18-21(23)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(24)25/h3-4,6-9,12-16,18,21,23H,2,5,10-11,17,19-20H2,1H3,(H,24,25)/b4-3-,8-6-,9-7-,14-12-,16-13-,18-15+	CC\\C=C/C=C/C(O)C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(O)=O	(+/-)-16-HDoHE	C22H32O3	CSXQXWHAGLIFIH-VUARBJEWSA-N	(+/-)-16-hydroxy-4Z,7Z,10Z,13Z,17E,19Z-docosahexaenoic acid		chebi:72790		reaxys	14554716;	;formula	C22H32O3;	;lipid_maps_instance	LMFA04000031
chebi:127395				(1R)-2-[(3,5-dimethoxyphenyl)methyl]-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C33H41N5O6	AXFMTINWSJJMCX-NDEPHWFRSA-N	CC1=C(C(=NO1)C)NC(=O)N2CCC3(CC2)CN([C@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO)CC6=CC(=CC(=C6)OC)OC	603.710	InChI=1S/C33H41N5O6/c1-20-30(21(2)44-35-20)34-32(40)37-11-9-33(10-12-37)19-38(17-22-13-24(42-5)15-25(14-22)43-6)28(18-39)31-29(33)26-8-7-23(41-4)16-27(26)36(31)3/h7-8,13-16,28,39H,9-12,17-19H2,1-6H3,(H,34,40)/t28-/m0/s1				lincs	LSM-38953;	;formula	C33H41N5O6
chebi:104622				1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		570.678	C30H42N4O7	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CNC	InChI=1S/C30H42N4O7/c1-19-16-34(20(2)17-35)29(36)24-13-22(32-30(37)33-23-9-11-26-27(14-23)40-18-39-26)8-10-25(24)41-21(3)7-5-6-12-38-28(19)15-31-4/h8-11,13-14,19-21,28,31,35H,5-7,12,15-18H2,1-4H3,(H2,32,33,37)/t19-,20+,21-,28-/m1/s1	DZFCVSNNMFSZPA-FTSHWFHSSA-N		chebi:24995		lincs	LSM-15985;	;formula	C30H42N4O7
chebi:79462				6beta-(Dimethylamino)-3beta,5-dihydroxy-5alpha-pregnan-20-one		C23H39NO3	377.56070	CN(C)[C@@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O	YZLCCXCWOSVNPY-PWFQONRBSA-N	InChI=1S/C23H39NO3/c1-14(25)17-6-7-18-16-12-20(24(4)5)23(27)13-15(26)8-11-22(23,3)19(16)9-10-21(17,18)2/h15-20,26-27H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,21+,22+,23-/m0/s1				kegg	C14937;	;formula	C23H39NO3
chebi:59016		chebi:7504		neohesperidin		COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1	Neohesperidin	(S)-7-(((2-O-6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one	InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1	(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside	C28H34O15	Hesperetin 7-O-neohesperidoside	ARGKVCXINMKCAZ-UZRWAPQLSA-N	610.56060		chebi:48024	chebi:38749	chebi:72730	chebi:38738		cas	13241-33-3;	;kegg	C09806;	;hmdb	HMDB30748;	;formula	C28H34O15;	;lipid_maps_instance	LMPK12140452;	;beilstein	1279600;	;reaxys	1279600;	;pmid	23285810	18045389	22102373	21950163;	;knapsack	C00000987;	;metacyc	CPD-7074
chebi:41677				3-(\{[(2S)-5-oxopyrrolidin-2-yl]methyl\}sulfonyl)-N-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alanin[N-(1-cyanocyclopropyl)]amide		C20H22F4N4O4S	N-(1-cyanocyclopropyl)-3-({[(2S)-5-oxopyrrolidin-2-yl]methyl}sulfonyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alaninamide	InChI=1S/C20H22F4N4O4S/c21-13-3-1-12(2-4-13)17(20(22,23)24)27-15(18(30)28-19(11-25)7-8-19)10-33(31,32)9-14-5-6-16(29)26-14/h1-4,14-15,17,27H,5-10H2,(H,26,29)(H,28,30)/t14-,15-,17-/m0/s1	N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]METHYL}SULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE	490.47285	JLPXDVXMMYRTKN-ZOBUZTSGSA-N	[H]N1C(=O)C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])S(=O)(=O)C([H])([H])[C@]([H])(N([H])[C@@]([H])(c1c([H])c([H])c(F)c([H])c1[H])C(F)(F)F)C(=O)N([H])C1(C#N)C([H])([H])C1([H])[H]		chebi:74223	chebi:18379		pdbechem	CRJ;	;formula	C20H22F4N4O4S
chebi:97568				LSM-8947		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)C5=CC=CC=C5N2C)[C@H](C)CO	C30H37N5O5S	InChI=1S/C30H37N5O5S/c1-20-14-35(21(2)17-36)30(37)29-28(24-12-8-9-13-25(24)34(29)5)23-11-7-6-10-22(23)18-40-26(20)15-33(4)41(38,39)27-16-32(3)19-31-27/h6-13,16,19-21,26,36H,14-15,17-18H2,1-5H3/t20-,21+,26+/m0/s1	NRKUZRFIJSCRHL-LZCXECNNSA-N	579.713		chebi:46867		lincs	LSM-8947;	;formula	C30H37N5O5S
chebi:45487				13-cis-retinal		NCYCYZXNIZJOKI-HWCYFHEPSA-N	13-cis-retinal	[H]C(=O)\\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	13-cis-retinaldehyde	C20H28O	284.43570	RETINAL	(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal	(13cis)-retinal	InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13-		chebi:15035		cas	472-86-6;	;beilstein	1914182;	;metacyc	CPD-13525;	;formula	C20H28O;	;lipid_maps_instance	LMPR01090018
chebi:4178				D-glucuronic acid		194.13940	C6H10O7	D-glucuronic acid	Glucuronic acid	D-Glukuronsaeure	D-Glucuronsaeure		chebi:24298		cas	6556-12-3;	;kegg	C00191;	;formula	C6H10O7
chebi:69764				Brachystemin F		InChI=1S/C40H60N8O10/c1-21(2)18-26-34(52)46-33(24(6)50)40(58)48-17-11-15-29(48)36(54)45-32(23(5)49)38(56)43-27(19-25-12-8-7-9-13-25)39(57)47-16-10-14-28(47)35(53)44-31(22(3)4)37(55)41-20-30(51)42-26/h7-9,12-13,21-24,26-29,31-33,49-50H,10-11,14-20H2,1-6H3,(H,41,55)(H,42,51)(H,43,56)(H,44,53)(H,45,54)(H,46,52)/t23-,24-,26+,27+,28+,29+,31+,32+,33+/m1/s1	812.95200	Cyclo(glycyl-L-leucyl-L-threonyl-L-prolyl-L-threonyl-L-phenylalanyl-L-prolyl-L-valyl)	C40H60N8O10	QCYGONJLNWMGTQ-AMDHWJNXSA-N	CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@@H](C)O)C(C)C		chebi:23449		pmid	21634415;	;formula	C40H60N8O10
chebi:608828				enfuvirtide		N-acetyl-L-tyrosyl-L-threonyl-L-seryl-L-leucyl-L-isoleucyl-L-histidyl-L-seryl-L-leucyl-L-isoleucyl-L-alpha-glutamyl-L-alpha-glutamyl-L-seryl-L-glutaminyl-L-asparaginyl-L-glutaminyl-L-glutaminyl-L-alpha-glutamyl-L-lysyl-L-asparaginyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alpha-glutamyl-L-leucyl-L-leucyl-L-alpha-glutamyl-L-leucyl-L-alpha-aspartyl-L-lysyl-L-tryptophyl-L-alanyl-L-seryl-L-leucyl-L-tryptophyl-L-asparaginyl-L-tryptophyl-L-phenylalaninamide	pentafuside	PEASPLKKXBYDKL-FXEVSJAOSA-N	4491.87600	enfuvirtide	C204H301N51O64	InChI=1S/C204H301N51O64/c1-20-102(15)166(253-195(310)137(75-100(11)12)239-200(315)150(93-258)251-190(305)143(82-112-90-215-95-219-112)248-203(318)167(103(16)21-2)254-196(311)138(76-101(13)14)240-201(316)151(94-259)252-204(319)168(105(18)260)255-197(312)139(221-106(19)261)78-108-45-47-113(262)48-46-108)202(317)233-131(58-68-164(280)281)178(293)228-130(57-67-163(278)279)182(297)250-149(92-257)198(313)232-125(52-62-155(210)266)179(294)245-145(84-157(212)268)191(306)229-124(51-61-154(209)265)175(290)224-122(49-59-152(207)263)173(288)226-126(53-63-159(270)271)176(291)222-120(43-31-33-69-205)172(287)244-144(83-156(211)267)192(307)231-127(54-64-160(272)273)177(292)225-123(50-60-153(208)264)174(289)227-128(55-65-161(274)275)180(295)235-134(72-97(5)6)185(300)237-133(71-96(3)4)184(299)230-129(56-66-162(276)277)181(296)236-135(73-98(7)8)187(302)247-147(86-165(282)283)194(309)223-121(44-32-34-70-206)171(286)241-140(79-109-87-216-117-40-28-25-37-114(109)117)183(298)220-104(17)170(285)249-148(91-256)199(314)238-136(74-99(9)10)186(301)242-142(81-111-89-218-119-42-30-27-39-116(111)119)189(304)246-146(85-158(213)269)193(308)243-141(80-110-88-217-118-41-29-26-38-115(110)118)188(303)234-132(169(214)284)77-107-35-23-22-24-36-107/h22-30,35-42,45-48,87-90,95-105,120-151,166-168,216-218,256-260,262H,20-21,31-34,43-44,49-86,91-94,205-206H2,1-19H3,(H2,207,263)(H2,208,264)(H2,209,265)(H2,210,266)(H2,211,267)(H2,212,268)(H2,213,269)(H2,214,284)(H,215,219)(H,220,298)(H,221,261)(H,222,291)(H,223,309)(H,224,290)(H,225,292)(H,226,288)(H,227,289)(H,228,293)(H,229,306)(H,230,299)(H,231,307)(H,232,313)(H,233,317)(H,234,303)(H,235,295)(H,236,296)(H,237,300)(H,238,314)(H,239,315)(H,240,316)(H,241,286)(H,242,301)(H,243,308)(H,244,287)(H,245,294)(H,246,304)(H,247,302)(H,248,318)(H,249,285)(H,250,297)(H,251,305)(H,252,319)(H,253,310)(H,254,311)(H,255,312)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)/t102-,103-,104-,105+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,166-,167-,168-/m0/s1	T 20	Ac-YTSLIHSLIEESQNQQEKNEQELLELDKWASLWNWF-NH2	AcTyrThrSerLeuIleHisSerLeuIleGluGluSerGlnAsnGlnGlnGluLysAsnGluGlnGluLeuLeuGluLeuAspLysTrpAlaSerLeuTrpAsnTrpPheNH2	CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O		chebi:15841		wikipedia	Enfuvirtide;	;cas	159519-65-0;	;kegg	D02499;	;formula	C204H301N51O64;	;patent	US5464933	WO9428920;	;beilstein	11023586	8758835	11360774	9612670	9384544;	;drugbank	DB00109;	;pmid	17485501	25017682
chebi:107052				2-[1-[[[(4-methoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid propan-2-yl ester		CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=CC=C(C=C2)OC	InChI=1S/C18H23N3O5S/c1-11(2)26-15(22)10-14-17(24)19-8-9-21(14)18(27)20-16(23)12-4-6-13(25-3)7-5-12/h4-7,11,14H,8-10H2,1-3H3,(H,19,24)(H,20,23,27)	393.459	PBWXEARLSDEMHR-UHFFFAOYSA-N	C18H23N3O5S				lincs	LSM-18406;	;formula	C18H23N3O5S
chebi:68302				(4aS,5R,10bR)-(+)-siculine Trifluoroacetic acid		InChI=1S/C16H19NO3.C2HF3O2/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17;3-2(4,5)1(6)7/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3;(H,6,7)/t11-,15-,16-;/m0./s1	(1R,10S,12R)-4-Methoxy-9-azatetracyclo[7.5.2.0(1,10).0(2,7)]hexadeca-2,4,6,13-tetraene-5,12-diol Trifluoroacetic acid	C18H20F3NO5	CFJLZIQVVCYAFR-SMUSPENPSA-N	OC(=O)C(F)(F)F.[H][C@]12C[C@@H](O)C=C[C@@]11CCN2Cc2cc(O)c(OC)cc12	387.35030				pmid	21314165;	;formula	C18H20F3NO5
chebi:79966				Tropolone		C7H6O2	122.12130	Oc1cccccc1=O	InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)	MDYOLVRUBBJPFM-UHFFFAOYSA-N		chebi:3992		cas	533-75-5;	;kegg	C15474;	;formula	C7H6O2
chebi:121846				3-benzamido-3-oxopropanethioic acid S-methyl ester		CSC(=O)CC(=O)NC(=O)C1=CC=CC=C1	C11H11NO3S	InChI=1S/C11H11NO3S/c1-16-10(14)7-9(13)12-11(15)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13,15)	237.276	KXQJKGXGNXBZMB-UHFFFAOYSA-N		chebi:22723		lincs	LSM-33289;	;formula	C11H11NO3S
chebi:115362				(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		JABHCOSNXLYONB-KGVIQGDOSA-N	C25H41N5O5	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	491.625	InChI=1S/C25H41N5O5/c1-15(2)26-24(32)28-19-9-10-20-21(11-19)35-14-18(6)30(25(33)27-16(3)4)12-17(5)22(34-8)13-29(7)23(20)31/h9-11,15-18,22H,12-14H2,1-8H3,(H,27,33)(H2,26,28,32)/t17-,18+,22-/m1/s1		chebi:24995		lincs	LSM-26819;	;formula	C25H41N5O5
chebi:32524				D-histidinate(2-)		TWRZMXZXJKNOLO-RXMQYKEDSA-L	D-histidine dianion	InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H2,8,9,10,11)/p-2/t5-/m1/s1	N[C@H](Cc1c[n-]cn1)C([O-])=O	D-histidinate(2-)	(2R)-2-amino-3-imidazol-1-id-4-ylpropanoate	153.13880	C6H7N3O2		chebi:32530		formula	C6H7N3O2
chebi:5108				Fluocinolone		412.425	UUOUOERPONYGOS-CLCRDYEYSA-N	InChI=1S/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3/t11-,12-,14-,15+,16-,18-,19-,20-,21-/m0/s1	C21H26F2O6	Fluocinolone	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO				cas	807-38-5;	;kegg	C07006;	;formula	C21H26F2O6
chebi:32306				Zaltoprofen		Peon (TN)	CN 100	Zaltoprofen	C17H14O3S				cas	74711-43-6;	;kegg	D01547;	;formula	C17H14O3S
chebi:64374				emericellamide B		C34H61N5O7	MBENBNLUEFQFSL-BFKPYXRSSA-N	CCCCCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C)C(C)C	651.87740	(3S,6S,9S,12S,18R,19R)-3,6,18-trimethyl-19-[(2S,4S)-4-methyldecan-2-yl]-9-(2-methylpropyl)-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone	InChI=1S/C34H61N5O7/c1-11-12-13-14-15-21(6)17-22(7)29-23(8)30(41)35-18-27(40)39-28(20(4)5)33(44)38-26(16-19(2)3)32(43)36-24(9)31(42)37-25(10)34(45)46-29/h19-26,28-29H,11-18H2,1-10H3,(H,35,41)(H,36,43)(H,37,42)(H,38,44)(H,39,40)/t21-,22-,23+,24-,25-,26-,28-,29+/m0/s1		chebi:64372		pmid	17323993;	;formula	C34H61N5O7;	;reaxys	11125444
chebi:93954				2-chloro-N-(phenylmethyl)-4-quinazolinamine		C1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC=C32)Cl	JXCBIDUKEIBVKZ-UHFFFAOYSA-N	269.729	InChI=1S/C15H12ClN3/c16-15-18-13-9-5-4-8-12(13)14(19-15)17-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18,19)	C15H12ClN3				lincs	LSM-4535;	;formula	C15H12ClN3
chebi:119475				N-[[(4R,5R)-8-(2-cyclopentylethynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide		InChI=1S/C30H38N2O5S/c1-22-19-32(23(2)21-33)38(35,36)29-16-15-26(14-13-24-9-7-8-10-24)17-27(29)37-28(22)20-31(3)30(34)18-25-11-5-4-6-12-25/h4-6,11-12,15-17,22-24,28,33H,7-10,18-21H2,1-3H3/t22-,23-,28+/m1/s1	538.700	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@H](C)CO	C30H38N2O5S	OOYLJRYZMKTJGR-MRJKTFCFSA-N		chebi:22160		lincs	LSM-30923;	;formula	C30H38N2O5S
chebi:83277				flutianil		KGXUEPOHGFWQKF-ZCXUNETKSA-N	(2Z)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]thio]-2-[3-(2-methoxyphenyl)-2-thiazolidinylidene]acetonitrile	426.45100	(Z)-[3-(2-methoxyphenyl)-1,3-thiazolidin-2-ylidene](alpha,alpha,alpha,4-tetrafluoro-m-tolylthio)acetonitrile	COc1ccccc1N1CCS\\C1=C(/Sc1cc(ccc1F)C(F)(F)F)C#N	C19H14F4N2OS2	(2Z)-{[2-fluoro-5-(trifluoromethyl)phenyl]sulfanyl}[3-(2-methoxyphenyl)-1,3-thiazolidin-2-ylidene]acetonitrile	InChI=1S/C19H14F4N2OS2/c1-26-15-5-3-2-4-14(15)25-8-9-27-18(25)17(11-24)28-16-10-12(19(21,22)23)6-7-13(16)20/h2-7,10H,8-9H2,1H3/b18-17-		chebi:35618	chebi:35683	chebi:18379		cas	958647-10-4;	;reaxys	15619886;	;formula	C19H14F4N2OS2
chebi:11986				4-fluoro-L-threonine		4-fluorothreonine	137.10966	(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoic acid	C4H8FNO3	4-fluoro-L-threonine	N[C@@H]([C@H](O)CF)C(O)=O	GTFWIYJIEXNAOL-GBXIJSLDSA-N	InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1		chebi:24068	chebi:83822		cas	102130-93-8;	;beilstein	4372061;	;kegg	C15533;	;formula	C4H8FNO3
chebi:27453		chebi:1566	chebi:20095		3-keto-beta-D-galactose		3-keto-beta-D-galactose	C6H10O6	OC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O	178.14000	beta-D-xylo-hexopyranos-3-ulose	InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5-,6-/m1/s1	3-Keto-beta-D-galactose	APIQNBNBIICCON-FKMSRSAHSA-N				kegg	C05394;	;formula	C6H10O6
chebi:57571				2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-4-O-sulfonato-beta-D-galactopyranose(2-)		InChI=1S/C14H21NO14S/c1-4(17)15-8-11(10(29-30(23,24)25)7(3-16)26-13(8)22)28-14-9(19)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1	457.36400	C14H19NO14S	BWBRFVRXCBBDEH-MUODBDBBSA-L	2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-4-O-sulfonato-beta-D-galactopyranose	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O		chebi:83963		formula	C14H19NO14S
chebi:48863		chebi:41769	chebi:26098		phycocyanobilin		C33H38N4O6	XAVVMXGLKJSJDU-LMTOHHGKSA-N	8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin-1,19(21H,24H)-dione	586.67800	phycocyanobilin	CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(\\C=C2/N=C(/C=C3\\NC(=O)C(C)C3=CC)C(C)=C2CCC(O)=O)c(CCC(O)=O)c1C	InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7?,26-13-,27-14-,29-15-				wikipedia	Phycocyanobilin;	;beilstein	4285356;	;pmid	21815209	21917385;	;formula	586.67800	C33H38N4O6;	;reaxys	4285356
chebi:128828				N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4	565.745	C33H47N3O5	InChI=1S/C33H47N3O5/c1-23-19-36(24(2)22-37)33(39)29-18-28(34-32(38)27-11-6-5-7-12-27)15-16-30(29)41-25(3)10-8-9-17-40-31(23)21-35(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,37H,8-10,13-14,17,19-22H2,1-4H3,(H,34,38)/t23-,24+,25-,31-/m1/s1	SJWFFWCCDVHJSO-XDAUYTPDSA-N		chebi:24995		lincs	LSM-40380;	;formula	C33H47N3O5
chebi:49746		chebi:33000	chebi:49744		lutetium(3+)		lutetium(3+)	PSDMOPINLDTFSZ-UHFFFAOYSA-N	lutetium(III) cation	Lu(3+)	Lu	LUTETIUM (III) ION	InChI=1S/Lu/q+3	lutetium(3+) ion	174.96700	[Lu+3]				pdbechem	LU;	;gmelin	16005;	;formula	174.96700	Lu
chebi:132096				sodium methoxyacetate		sodium methoxyacetate	CEWQOBFWNPUNRO-UHFFFAOYSA-M	Methoxyacetic acid sodium salt	112.060	InChI=1S/C3H6O3.Na/c1-6-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1	C3H5NaO3	C(=O)([O-])COC.[Na+]				cas	50402-70-5;	;pmid	1427353;	;formula	C3H5NaO3;	;reaxys	3704466
chebi:30642				heptacyanomolybdate(4-)		InChI=1S/7CN.Mo/c7*1-2;/q;;;;;;;-4	N#C[Mo-4](C#N)(C#N)(C#N)(C#N)(C#N)C#N	heptacyanidomolybdate(III)	278.06208	heptacyanidomolybdate(4-)	LIVMYBBJDDHHDT-UHFFFAOYSA-N	C7MoN7	[Mo(CN)7](4-)				gmelin	815457;	;formula	C7MoN7;	;molbase	319
chebi:38906				sodium cyanate		InChI=1S/CHNO.Na/c2-1-3;/h3H;/q;+1/p-1	cyanic acid, sodium salt	ZVCDLGYNFYZZOK-UHFFFAOYSA-M	CNNaO	Natriumcyanat	NaOCN	sodium cyanate	[Na]OC#N	Natriumzyanat	65.00661				cas	917-61-3;	;beilstein	3655041;	;formula	CNNaO
chebi:62584				(2R)-2-\{(1R)-1-hydroxy-12-[(1R,2S)-2-\{14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl\}cyclopropyl]dodecyl\}hexacosanoic acid		1138.03970	UJPOZISPJYFURI-BWMTUFAZSA-N	CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCCC)C(O)=O	(2R)-2-{(1R)-1-hydroxy-12-[(1R,2S)-2-{14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl}cyclopropyl]dodecyl}hexacosanoic acid	InChI=1S/C78H152O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-38-44-50-56-62-68-76(78(80)81)77(79)69-63-57-51-45-39-43-49-55-61-67-75-71-74(75)66-60-54-48-42-37-34-33-36-41-47-53-59-65-73-70-72(73)64-58-52-46-40-35-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h72-77,79H,3-71H2,1-2H3,(H,80,81)/t72-,73+,74-,75+,76+,77+/m0/s1	C78H152O3		chebi:62583		reaxys	19502942;	;formula	C78H152O3;	;pmid	20875402
chebi:57853				hypotaurine zwitterion		hypotaurine	109.14700	2-azaniumylethanesulfinate	InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)	[NH3+]CCS([O-])=O	2-azaniumylethane-1-sulfinate	2-mmonioethane-1-sulfinate	2-ammonioethanesulfinate	VVIUBCNYACGLLV-UHFFFAOYSA-N	C2H7NO2S				formula	C2H7NO2S
chebi:112094				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(2-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		HCZWFODQKFSZHJ-MPCDZSKCSA-N	InChI=1S/C28H36N4O5/c1-18-15-32(26(33)14-21-7-5-6-12-29-21)19(2)17-37-24-11-10-22(30-27(34)20-8-9-20)13-23(24)28(35)31(3)16-25(18)36-4/h5-7,10-13,18-20,25H,8-9,14-17H2,1-4H3,(H,30,34)/t18-,19-,25-/m1/s1	508.610	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CC=CC=N4	C28H36N4O5		chebi:24995		lincs	LSM-23507;	;formula	C28H36N4O5
chebi:93786				LSM-4297		InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3	CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC	778.934	GBABOYUKABKIAF-UHFFFAOYSA-N	C45H54N4O8				lincs	LSM-4297;	;formula	C45H54N4O8
chebi:125122				N,N-dimethyl-4-[4-[(1R,5S)-3-(phenylmethyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzamide		InChI=1S/C27H29N3O3S/c1-29(2)27(31)23-14-10-21(11-15-23)20-8-12-22(13-9-20)26-24-16-30(17-25(26)28-24)34(32,33)18-19-6-4-3-5-7-19/h3-15,24-26,28H,16-18H2,1-2H3/t24-,25+,26?	C27H29N3O3S	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)S(=O)(=O)CC5=CC=CC=C5	BUYXNGUVPAKVHM-IQCGEYIDSA-N	475.605				lincs	LSM-36584;	;formula	C27H29N3O3S
chebi:100870				2-[(2S,5S,6S)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetic acid methyl ester		C15H20FNO6S	361.387	OBZPPVVKYJWSJI-WCFLWFBJSA-N	COC(=O)C[C@@H]1CC[C@@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2F	InChI=1S/C15H20FNO6S/c1-22-15(19)8-10-6-7-12(13(9-18)23-10)17-24(20,21)14-5-3-2-4-11(14)16/h2-5,10,12-13,17-18H,6-9H2,1H3/t10-,12-,13+/m0/s1				lincs	LSM-12244;	;formula	C15H20FNO6S
chebi:127985				[(1R)-7-methoxy-1'-thiophen-2-ylsulfonyl-1-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		InChI=1S/C19H21N3O4S2/c1-26-12-4-5-13-14(7-12)21-18-15(8-23)20-9-19(17(13)18)10-22(11-19)28(24,25)16-3-2-6-27-16/h2-7,15,20-21,23H,8-11H2,1H3/t15-/m0/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](NCC34CN(C4)S(=O)(=O)C5=CC=CS5)CO	419.521	C19H21N3O4S2	ZNHZAGOVNITORJ-HNNXBMFYSA-N				lincs	LSM-39541;	;formula	C19H21N3O4S2
chebi:100075				N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C19H31N3O5S	413.533	DDFPKKGQTCCPIA-QWQRMKEZSA-N	InChI=1S/C19H31N3O5S/c1-13-10-21(3)14(2)12-27-17-8-7-15(20-28(6,24)25)9-16(17)19(23)22(4)11-18(13)26-5/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14+,18-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-11454;	;formula	C19H31N3O5S
chebi:15566		chebi:164	chebi:10831	chebi:18516		(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid		(1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate	160.16778	(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid	C7H12O4	O[C@H]1CC[C@@H](C[C@H]1O)C(O)=O	(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate	PTPROPUVXIZJPL-HCWXCVPCSA-N	InChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/t4-,5-,6+/m0/s1		chebi:35868		kegg	C04687;	;formula	C7H12O4
chebi:116904				1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-fluorophenoxy)ethanone		C17H16FNO2	YTBNKXZGPDGFHI-UHFFFAOYSA-N	285.313	C1CN(CC2=CC=CC=C21)C(=O)COC3=CC=CC=C3F	InChI=1S/C17H16FNO2/c18-15-7-3-4-8-16(15)21-12-17(20)19-10-9-13-5-1-2-6-14(13)11-19/h1-8H,9-12H2				lincs	LSM-28355;	;formula	C17H16FNO2
chebi:126550				[(1S)-7-methoxy-9-methyl-1'-(pyridin-4-ylmethyl)-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		InChI=1S/C24H30N4O2/c1-27-21-13-18(30-2)3-4-19(21)22-23(27)20(15-29)26-16-24(22)7-11-28(12-8-24)14-17-5-9-25-10-6-17/h3-6,9-10,13,20,26,29H,7-8,11-12,14-16H2,1-2H3/t20-/m1/s1	CLHOJVGLQQELAX-HXUWFJFHSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](NCC34CCN(CC4)CC5=CC=NC=C5)CO	406.522	C24H30N4O2				lincs	LSM-38114;	;formula	C24H30N4O2
chebi:47967				N-acetyl-beta-muramic acid 6-phosphate		373.25040	InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4-,6-,7-,8-,9-,11-/m1/s1	NMEMTQKUEVNSPV-YVNCZSHWSA-N	2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose 6-(dihydrogen phosphate)	2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-phosphono-beta-D-glucopyranose	C11H20NO11P	C[C@@H](O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O		chebi:47968		formula	C11H20NO11P
chebi:82941				fosamprenavir		585.60700	InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/t21-,23-,24+/m0/s1	MLBVMOWEQCZNCC-OEMFJLHTSA-N	fosamprenavir	C25H36N3O9PS	CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1	(3S)-tetrahydrofuran-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-phenyl-3-(phosphonooxy)butan-2-yl]carbamate	FOS-APV		chebi:35358		wikipedia	Fosamprenavir;	;kegg	D02497;	;hmdb	HMDB15416;	;formula	C25H36N3O9PS;	;cas	226700-79-4;	;drugbank	DB01319;	;pmid	16890834	25017682	23811744	25155604	24741696	23314414	24929949	22100576;	;reaxys	9824450
chebi:104247				2-fluoro-N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		FSOYZNCORKLRQF-YGKZAACZSA-N	InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-12-18(27-24(30)19-8-6-7-9-21(19)26)10-11-20(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23+/m0/s1	457.539	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C	C25H32FN3O4		chebi:24995		lincs	LSM-15612;	;formula	C25H32FN3O4
chebi:92538				[4,5-bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone		InChI=1S/C23H25N3O3S/c1-25-12-14-26(15-13-25)23(27)22-24-20(16-4-8-18(28-2)9-5-16)21(30-22)17-6-10-19(29-3)11-7-17/h4-11H,12-15H2,1-3H3	CN1CCN(CC1)C(=O)C2=NC(=C(S2)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC	C23H25N3O3S	UBHKJRYGKOSQDJ-UHFFFAOYSA-N	423.530				lincs	LSM-2672;	;formula	C23H25N3O3S
chebi:125898				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		C31H38N4O5	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO	546.658	AGTOXIQHWXFKCO-IEOSBIPESA-N	InChI=1S/C31H38N4O5/c1-21-17-35(22(2)20-36)30(37)16-25-15-26(33-31(38)24-11-13-32-14-12-24)7-10-28(25)40-29(21)19-34(3)18-23-5-8-27(39-4)9-6-23/h5-15,21-22,29,36H,16-20H2,1-4H3,(H,33,38)/t21-,22-,29-/m1/s1		chebi:25529		lincs	LSM-37465;	;formula	C31H38N4O5
chebi:106967				N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		596.759	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	DXYWKCBATINIRK-YDXRHMNESA-N	C33H48N4O6	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24+,25-,30+/m0/s1		chebi:24995		lincs	LSM-18321;	;formula	C33H48N4O6
chebi:2311				Oplophorus luciferin		coelenterazine	Coelenterazine	Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(O)cc2)cc1	coelenterate luciferin	Oplophorus luciferin	InChI=1S/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,27,30-31H,14-15H2	423.46320	8-Benzyl-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo-[1,2a]pyrazin-3(7H)-one	C26H21N3O3	YHIPILPTUVMWQT-UHFFFAOYSA-N	8-benzyl-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(7H)-one				beilstein	902535;	;cas	55779-48-1;	;kegg	C15037;	;metacyc	OPLOPHORUS-LUCIFERIN;	;formula	C26H21N3O3
chebi:80801				Capillarin		CC#CCc1cc2ccccc2c(=O)o1	KUJLPCYCQICVRM-UHFFFAOYSA-N	InChI=1S/C13H10O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h4-6,8-9H,7H2,1H3	198.21730	C13H10O2		chebi:38758		cas	3570-28-3;	;kegg	C16926;	;formula	C13H10O2
chebi:9613				tolazamide		N-(azepan-1-ylcarbamoyl)-4-methylbenzenesulfonamide	311.40000	tolazamida	U 17835	EINECS 214-588-3	Diabewas	N-(p-toluenesulfonyl)-N'-hexamethyleniminourea	Tolinase	OUDSBRTVNLOZBN-UHFFFAOYSA-N	InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)	1-(hexahydro-1-azepinyl)-3-p-tolylsulfonylurea	tolazamidum	N-{[(hexahydro-1H-azepin-1-yl)-amino]carbonyl}-4-methylbenzenesulfonamide	BRN 1323565	4-(p-tolylsulfonyl)-1,1-hexamethylenesemicarbazide	1-(hexahydro-1H-azepin-1-yl)-3-(p-tolylsulfonyl)urea	Norglycin	CCRIS 591	C14H21N3O3S	U-17835	tolazamide	Cc1ccc(cc1)S(=O)(=O)NC(=O)NN1CCCCCC1		chebi:76983		wikipedia	Tolazamide;	;lincs	LSM-2699;	;kegg	D00379;	;hmdb	HMDB14977;	;formula	C14H21N3O3S;	;patent	GB887886;	;cas	1156-19-0;	;drugbank	DB00839;	;pmid	15901207	8237731;	;reaxys	1323565
chebi:84761				beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-eicosanoylsphingosine		CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	N-(eicosanoyl)-1-b-lactosyl-sphing-4-enine	C50H95NO13	FGJIXPPBZNPEHW-CRMMDXJYSA-N	N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]icosanamide	918.28820	InChI=1S/C50H95NO13/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(55)51-38(39(54)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)37-61-49-47(60)45(58)48(41(36-53)63-49)64-50-46(59)44(57)43(56)40(35-52)62-50/h31,33,38-41,43-50,52-54,56-60H,3-30,32,34-37H2,1-2H3,(H,51,55)/b33-31+/t38-,39+,40+,41+,43-,44-,45+,46+,47+,48+,49+,50-/m0/s1	LacCer(d18:1/20:0)		chebi:17950		hmdb	HMDB11593;	;formula	C50H95NO13;	;lipid_maps_instance	LMSP0501AB05
chebi:96107				LSM-7486		InChI=1S/C30H35N3O6S/c1-21-18-33(22(2)20-34)30(35)27-16-24(11-10-23-8-6-5-7-9-23)17-31-29(27)39-28(21)19-32(3)40(36,37)26-14-12-25(38-4)13-15-26/h5-17,21-22,28,34H,18-20H2,1-4H3/t21-,22+,28-/m0/s1	565.683	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)C=CC4=CC=CC=C4)[C@H](C)CO	RWAKEFQIDXFPPV-TYPXCFOJSA-N	C30H35N3O6S		chebi:35358		lincs	LSM-7486;	;formula	C30H35N3O6S
chebi:127992				(3S,6aR,8R,10aR)-3-hydroxy-N-(3-methoxyphenyl)-8-[2-(methylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		407.462	ZOHSXZUSSPRGFE-HPBDAGMYSA-N	C20H29N3O6	InChI=1S/C20H29N3O6/c1-21-19(25)9-16-6-7-17-18(29-16)12-28-11-14(24)10-23(17)20(26)22-13-4-3-5-15(8-13)27-2/h3-5,8,14,16-18,24H,6-7,9-12H2,1-2H3,(H,21,25)(H,22,26)/t14-,16+,17+,18-/m0/s1	CNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2C(=O)NC3=CC(=CC=C3)OC)O				lincs	LSM-39548;	;formula	C20H29N3O6
chebi:40656		chebi:37685	chebi:40649		beta-D-allose		180.15588	D-ALLOPYRANOSE	OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1	C6H12O6	WQZGKKKJIJFFOK-QZABAPFNSA-N	beta-D-allopyranose		chebi:4093		beilstein	1617535;	;pdbechem	ALL;	;formula	180.15588	C6H12O6
chebi:3415				Carfentrazone		C13H10Cl2F3N3O3	InChI=1S/C13H10Cl2F3N3O3/c1-5-19-21(13(24)20(5)12(17)18)10-3-6(2-8(15)11(22)23)7(14)4-9(10)16/h3-4,8,12H,2H2,1H3,(H,22,23)	Carfentrazone	Cc1nn(-c2cc(CC(Cl)C(O)=O)c(Cl)cc2F)c(=O)n1C(F)F	384.138	YHKBGVDUSSWOAB-UHFFFAOYSA-N		chebi:25384		cas	128621-72-7;	;kegg	C11493;	;formula	C13H10Cl2F3N3O3
chebi:114795				N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-oxolanylmethyl)-2-furancarboxamide		InChI=1S/C21H22N2O4/c1-14-5-2-6-15-11-16(20(24)22-19(14)15)12-23(13-17-7-3-9-26-17)21(25)18-8-4-10-27-18/h2,4-6,8,10-11,17H,3,7,9,12-13H2,1H3,(H,22,24)	YPCBDXOGNBTXEG-UHFFFAOYSA-N	366.411	CC1=CC=CC2=C1NC(=O)C(=C2)CN(CC3CCCO3)C(=O)C4=CC=CO4	C21H22N2O4				lincs	LSM-26257;	;formula	C21H22N2O4
chebi:115836				N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C24H33N3O5S	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C	475.603	BXKRIFOMXVJDTH-BSRJHKFKSA-N	InChI=1S/C24H33N3O5S/c1-17-14-26(3)18(2)16-32-22-12-11-19(25-33(29,30)20-9-7-6-8-10-20)13-21(22)24(28)27(4)15-23(17)31-5/h6-13,17-18,23,25H,14-16H2,1-5H3/t17-,18-,23-/m0/s1		chebi:24995		lincs	LSM-27293;	;formula	C24H33N3O5S
chebi:48431				formimidic acid		ZHNUHDYFZUAESO-UHFFFAOYSA-N	[H]C(O)=N	45.04066	InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)	CH3NO	imidoformic acid				beilstein	1918433;	;reaxys	1918433;	;formula	CH3NO;	;pmid	16331898
chebi:28600		chebi:4978	chebi:24013	chebi:24014		farnesol		222.36634	C15H26O	Farnesol	[H]C(CO)=C(C)CCC([H])=C(C)CCC=C(C)C	farnesyl alcohol	3,7,11-trimethyl-2,6,10-dodecatrienol	CRDAMVZIKSXKFV-UHFFFAOYSA-N	3,7,11-trimethyl-2,6,10-dodecatrien-1-ol	InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3	3,7,11-trimethyldodeca-2,6,10-trien-1-ol		chebi:26199	chebi:15734		cas	4602-84-0;	;lincs	LSM-5398;	;kegg	C01493;	;hmdb	HMDB04305;	;formula	C15H26O;	;beilstein	1763926;	;drugbank	DB02509;	;pmid	19402910	23902158	24987733	17640272;	;knapsack	C00003132;	;reaxys	1763926
chebi:73930				His-Gly		HG	Histidinyl-Glycine	N[C@@H](Cc1c[nH]cn1)C(=O)NCC(O)=O	InChI=1S/C8H12N4O3/c9-6(1-5-2-10-4-12-5)8(15)11-3-7(13)14/h2,4,6H,1,3,9H2,(H,10,12)(H,11,15)(H,13,14)/t6-/m0/s1	212.20590	L-His-Gly	LYCVKHSJGDMDLM-LURJTMIESA-N	C8H12N4O3	L-histidylglycine	histidylglycine		chebi:46761		cas	2578-58-7;	;hmdb	HMDB28885;	;reaxys	24311;	;formula	C8H12N4O3
chebi:5304				genistein 8-C-glucoside		C21H20O10	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1occ(-c1ccc(O)cc1)c2=O	InChI=1S/C21H20O10/c22-6-13-17(27)18(28)19(29)21(31-13)15-12(25)5-11(24)14-16(26)10(7-30-20(14)15)8-1-3-9(23)4-2-8/h1-5,7,13,17-19,21-25,27-29H,6H2/t13-,17-,18+,19-,21+/m1/s1	HIWJJOYYZFELEZ-FFYOZGDPSA-N	432.37750	(1S)-1,5-anhydro-1-[5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]-D-glucitol		chebi:55465		kegg	C10420;	;formula	C21H20O10;	;lipid_maps_instance	LMPK12050163;	;cas	66026-80-0;	;reaxys	5180823;	;knapsack	C00006118;	;pmid	9834164
chebi:126433				LSM-37997		CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2CO)C(=O)CC3=CN=CC=C3)CNC(=O)C	InChI=1S/C23H27N3O3/c1-3-5-17-7-9-19(10-8-17)23-20(14-25-16(2)28)26(21(23)15-27)22(29)12-18-6-4-11-24-13-18/h3-11,13,20-21,23,27H,12,14-15H2,1-2H3,(H,25,28)/t20-,21-,23-/m0/s1	C23H27N3O3	NGLDGHULOYFZMR-FUDKSRODSA-N	393.480				lincs	LSM-37997;	;formula	C23H27N3O3
chebi:48122				hydrogensilicate(3-)		hydrogen orthosilicate	O[Si]([O-])([O-])[O-]	[SiO3(OH)](3-)	HO4Si	HSiO4(3-)	hydrogen silicate	hydrogensilicate	93.09104	YXFLGHKCCDDCPJ-UHFFFAOYSA-N	InChI=1S/HO4Si/c1-5(2,3)4/h1H/q-3	hydroxidotrioxidosilicate(3-)	hydrogen(tetraoxidosilicate)(3-)				gmelin	2006;	;formula	HO4Si
chebi:39059				10-(perfluorobutyl)decyl phosphatidylcholine		21,21,22,22,23,23,24,24,24-nonafluoro-4-hydroxy-N,N,N-trimethyl-7-[(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl)oxy]-10-oxo-3,5,9-trioxa-4-phosphatetracosan-1-aminium 4-oxide	InChI=1S/C38H58F18NO8P/c1-57(2,3)24-25-63-66(60,61)64-27-28(65-30(59)21-17-13-9-5-7-11-15-19-23-32(41,42)34(45,46)36(49,50)38(54,55)56)26-62-29(58)20-16-12-8-4-6-10-14-18-22-31(39,40)33(43,44)35(47,48)37(51,52)53/h28H,4-27H2,1-3H3/p+1	1030.82202	C38H59F18NO8P	C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	IHPBOVQCHVYNKK-UHFFFAOYSA-O		chebi:49183		formula	C38H59F18NO8P
chebi:74596				Ins-1-P-Cer-C(1-)		O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C(O)[*]	C12H21NO13PR2	IPC-C(1-)	inositol-P-ceramide-C(1-)		chebi:64916		formula	C12H21NO13PR2
chebi:111338				5-[(5-amino-1-tetrazolyl)iminomethyl]-2-ethoxyphenol		CCOC1=C(C=C(C=C1)C=NN2C(=NN=N2)N)O	248.242	FBUPUTUNMNFNGW-UHFFFAOYSA-N	C10H12N6O2	InChI=1S/C10H12N6O2/c1-2-18-9-4-3-7(5-8(9)17)6-12-16-10(11)13-14-15-16/h3-6,17H,2H2,1H3,(H2,11,13,15)		chebi:35618		lincs	LSM-22794;	;formula	C10H12N6O2
chebi:77582				(S)-tosufloxacin		InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)/t10-/m0/s1	404.34260	WUWFMDMBOJLQIV-JTQLQIEISA-N	C19H15F3N4O3	7-[(3S)-3-aminopyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid	N[C@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F		chebi:77581		reaxys	4913118;	;formula	C19H15F3N4O3
chebi:53612				squaric acid dibutyl ester		1,2-dibutyl squarate	CCCCOc1c(OCCCC)c(=O)c1=O	squaric acid dibutylester	3,4-di-n-butoxy-3-cyclobutene-1,2-dione	XBRWELTXMQSEIN-UHFFFAOYSA-N	226.26890	SADBE	C12H18O4	3,4-dibutoxycyclobut-3-ene-1,2-dione	InChI=1S/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3	3,4-Dibutoxy-3-cyclobutene-1,2-dione		chebi:46786	chebi:3992		beilstein	1968189;	;cas	2892-62-8;	;pmid	3882480	6384701	7439477	8796751	12181482	10495383	21679832	18413111	1868701	2311796	6725657	12433000	22672837	8358098	24704378	7004402	18346258	10990585	23134989	15897160	21188022	21728175	23611147;	;formula	C12H18O4;	;reaxys	1968189
chebi:40287				7-NITROINDAZOLE		PQCAUHUKTBHUSA-UHFFFAOYSA-N	7-nitro-1H-indazole	C1=CC2=C(C(=C1)[N+](=O)[O-])NN=C2	C7H5N3O2	InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9)	163.13362	7-NITROINDAZOLE				pdbechem	7NI;	;lincs	LSM-5222;	;formula	C7H5N3O2
chebi:2410				Acetyl-[pcp]		CC(=O)S[*]	C2H3OSR	Acetyl-[pcp]				kegg	C11444;	;formula	C2H3OSR
chebi:105150				4-[3-(2-furanyl)-4-(3-nitrophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid ethyl ester		458.424	SNKFEHHUNLAZGK-UHFFFAOYSA-N	InChI=1S/C24H18N4O6/c1-2-33-24(30)14-8-10-16(11-9-14)27-22(15-5-3-6-17(13-15)28(31)32)19-20(18-7-4-12-34-18)25-26-21(19)23(27)29/h3-13,22H,2H2,1H3,(H,25,26)	C24H18N4O6	CCOC(=O)C1=CC=C(C=C1)N2C(C3=C(NN=C3C2=O)C4=CC=CO4)C5=CC(=CC=C5)[N+](=O)[O-]		chebi:36054		lincs	LSM-16513;	;formula	C24H18N4O6
chebi:104621				1-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		HBVPERRGRWZCML-IIWJAMIWSA-N	590.754	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C	C34H46N4O5	InChI=1S/C34H46N4O5/c1-23-20-38(24(2)22-39)33(40)29-19-27(35-34(41)36-30-15-10-13-26-12-6-7-14-28(26)30)16-17-31(29)43-25(3)11-8-9-18-42-32(23)21-37(4)5/h6-7,10,12-17,19,23-25,32,39H,8-9,11,18,20-22H2,1-5H3,(H2,35,36,41)/t23-,24-,25+,32-/m0/s1		chebi:24995		lincs	LSM-15984;	;formula	C34H46N4O5
chebi:57555				L-2-amino-4-chloropent-4-enoic acid zwitterion		149.57600	[NH3+][C@@H](CC(Cl)=C)C([O-])=O	(2S)-2-azaniumyl-4-chloropent-4-enoate	InChI=1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1	C5H8ClNO2	WLZNZXQYFWOBGU-BYPYZUCNSA-N	L-2-ammonio-4-chloropent-4-enoate		chebi:59869		formula	C5H8ClNO2
chebi:520985				almotriptan		C17H25N3O2S	N,N-dimethyl-2-{5-[(pyrrolidin-1-ylsulfonyl)methyl]-1H-indol-3-yl}ethanamine	WKEMJKQOLOHJLZ-UHFFFAOYSA-N	335.46400	CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12	InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3	almotriptan	1-(((3-(2-(Dimethylamino)ethyl)indol-5-yl)methyl)sulfonyl)pyrrolidine		chebi:35358	chebi:32876		wikipedia	Almotriptan;	;cas	154323-57-6;	;lincs	LSM-25659;	;kegg	D02824;	;formula	C17H25N3O2S;	;drugbank	DB00918;	;beilstein	8789271;	;patent	WO942460	US5565447;	;pmid	17870541
chebi:118659				N-[(2S,3R,6R)-6-[2-[4-(4-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-methylbenzenesulfonamide		CC1=CC=CC=C1S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCN3C=C(N=N3)C4=CC=C(C=C4)F	InChI=1S/C23H27FN4O4S/c1-16-4-2-3-5-23(16)33(30,31)26-20-11-10-19(32-22(20)15-29)12-13-28-14-21(25-27-28)17-6-8-18(24)9-7-17/h2-9,14,19-20,22,26,29H,10-13,15H2,1H3/t19-,20-,22-/m1/s1	KDMIEVSCRLGCNO-KCZVDYSFSA-N	C23H27FN4O4S	474.550				lincs	LSM-30108;	;formula	C23H27FN4O4S
chebi:111333				4-[7-(3-methylphenyl)-5-phenyl-4-pyrrolo[2,3-d]pyrimidinyl]morpholine		C23H22N4O	370.448	UYMPTKIKEQDZNI-UHFFFAOYSA-N	InChI=1S/C23H22N4O/c1-17-6-5-9-19(14-17)27-15-20(18-7-3-2-4-8-18)21-22(24-16-25-23(21)27)26-10-12-28-13-11-26/h2-9,14-16H,10-13H2,1H3	CC1=CC(=CC=C1)N2C=C(C3=C2N=CN=C3N4CCOCC4)C5=CC=CC=C5				lincs	LSM-22789;	;formula	C23H22N4O
chebi:57483				sedoheptulose 7-phosphate(2-)		OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O	7-O-phosphonato-D-altro-hept-2-ulose	JDTUMPKOJBQPKX-GBNDHIKLSA-L	InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/p-2/t4-,5-,6-,7+/m1/s1	C7H13O10P	288.14590	D-altro-hept-2-ulose 7-phosphate(2-)	D-sedoheptulose 7-phosphate				beilstein	5106241;	;metacyc	D-SEDOHEPTULOSE-7-P;	;formula	C7H13O10P
chebi:119605				N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide		504.579	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)C(=O)C4=CN=CC=C4)[C@H](C)CO	InChI=1S/C28H32N4O5/c1-18-15-32(19(2)17-33)28(35)23-12-21(22-9-5-6-10-24(22)36-4)14-30-26(23)37-25(18)16-31(3)27(34)20-8-7-11-29-13-20/h5-14,18-19,25,33H,15-17H2,1-4H3/t18-,19-,25+/m1/s1	C28H32N4O5	DLWWRBINVHEARI-RRQZXNHTSA-N				lincs	LSM-31051;	;formula	C28H32N4O5
chebi:16806		chebi:15319	chebi:27318		xanthine-8-carboxylate		[O-]C(=O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1	195.11258	C6H3N4O4	VRZJGNXBSRQZGM-UHFFFAOYSA-M	2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carboxylate	xanthine-8-carboxylate	InChI=1S/C6H4N4O4/c11-4-1-2(9-6(14)10-4)8-3(7-1)5(12)13/h(H,12,13)(H3,7,8,9,10,11,14)/p-1		chebi:38668		kegg	C03314;	;formula	C6H3N4O4
chebi:84650				(5Z)-tetradecenoyl-CoA(4-)		(5Z)-tetradecenoyl-CoA	MRVDZOHJMLTLHJ-STFCKWFXSA-J	CCCCCCCC\\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,22-24,28-30,34,45-46H,4-10,13-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b12-11-/t24-,28-,29-,30+,34-/m1/s1	C35H56N7O17P3S	971.84400	(5Z)-tetradecenoyl-coenzyme A(4-)		chebi:77331	chebi:83139		pmid	20538056;	;formula	C35H56N7O17P3S
chebi:18284		chebi:15232	chebi:26946		thiamine(1+) triphosphate(1-)		InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)	504.28750	Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(=O)OP(O)([O-])=O)c2C)c(N)n1	TTP	IWLROWZYZPNOFC-UHFFFAOYSA-N	C12H19N4O10P3S	2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl trihydrogen triphosphate				cas	3475-65-8;	;beilstein	3812917;	;formula	C12H19N4O10P3S
chebi:7778				orbencarb		InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3	S-(2-Chlorobenzyl)-N,N-diethylthiolcarbamate	C12H16ClNOS	CCN(CC)C(=O)SCc1ccccc1Cl	S-(2-chlorobenzyl) diethylcarbamothioate	257.78000	LLLFASISUZUJEQ-UHFFFAOYSA-N	Diethylthiocarbamic acid S-(o-chlorobenzyl) ester				pesticides	orbencarb;	;kegg	C11087;	;formula	C12H16ClNOS;	;cas	34622-58-7;	;patent	WO2004010784	WO2009053095;	;reaxys	1968914
chebi:106828				N-[(3S,9R,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C31H45N3O8S	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	619.772	InChI=1S/C31H45N3O8S/c1-21-16-34(22(2)19-35)31(36)26-15-25(32-43(5,37)38)10-12-27(26)42-23(3)8-6-7-13-39-30(21)18-33(4)17-24-9-11-28-29(14-24)41-20-40-28/h9-12,14-15,21-23,30,32,35H,6-8,13,16-20H2,1-5H3/t21-,22+,23+,30+/m1/s1	KQLDLPDWVHVVHP-JLWZNRLGSA-N		chebi:24995		lincs	LSM-18183;	;formula	C31H45N3O8S
chebi:108938				2-(2-methyl-1-benzimidazolyl)acetic acid [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] ester		RAQXMEIYUZVXHR-UHFFFAOYSA-N	CC1=C(C2=CC=CC=C2N1)C(=O)COC(=O)CN3C(=NC4=CC=CC=C43)C	InChI=1S/C21H19N3O3/c1-13-21(15-7-3-4-8-16(15)22-13)19(25)12-27-20(26)11-24-14(2)23-17-9-5-6-10-18(17)24/h3-10,22H,11-12H2,1-2H3	361.395	C21H19N3O3		chebi:46874		lincs	LSM-20336;	;formula	C21H19N3O3
chebi:63689				P(1),P(6)-bis(5'-adenosyl)hexaphosphate		996.34680	AppppppA	Ap(6)A	Adenosine 5'-hexaphosphate 5'-ester with adenosine	Diadenosine 5',5''''-P1,P6-hexaphosphate	AP6A	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	PZCFFCOJNXGTIM-XPWFQUROSA-N	InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1	Adenosine-(5')-hexaphospho-(5')-adenosine	C20H30N10O25P6	adenosine(5')hexaphospho(5')adenosine	P1,P6-di(Adenosine-5')hexaphosphate	Diadenosine hexaphosphate		chebi:63736		pdbechem	B6P;	;hmdb	HMDB01282;	;formula	C20H30N10O25P6;	;cas	56983-23-4;	;pmid	11327631	1632493	7769127	12121577	17824959	8566144	10419486	14502438	10523376	8114917	20190246	20807533	10385004	15066958;	;reaxys	5230931
chebi:50548				9-(beta-D-ribofuranosyl)uric acid		C10H12N4O7	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c2[nH]c(=O)[nH]c(=O)c2[nH]c1=O	8-oxoxanthosine	XRFDFDQNRIGZOW-UMMCILCDSA-N	300.22504	InChI=1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-10(14)20)7(18)13-9(19)12-6/h2,4-5,8,15-17H,1H2,(H,11,20)(H2,12,13,18,19)/t2-,4-,5-,8-/m1/s1	9-beta-D-ribofuranosyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione		chebi:50549		beilstein	847585;	;formula	C10H12N4O7
chebi:87484				fast red B		C.I. 37125	AXKAZKNOUOFMLN-UHFFFAOYSA-M	467.43000	azoic diazo 5	COc1cc(ccc1[N+]#N)[N+]([O-])=O.OS(=O)(=O)c1cccc2c(cccc12)S([O-])(=O)=O	fast red salt B	C17H13N3O9S2	2-methoxy-4-nitrobenzene-1-diazonium 5-sulfonaphthalene-1-sulfonate	InChI=1S/C10H8O6S2.C7H6N3O3/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;1-13-7-4-5(10(11)12)2-3-6(7)9-8/h1-6H,(H,11,12,13)(H,14,15,16);2-4H,1H3/q;+1/p-1				formula	C17H13N3O9S2
chebi:132077				N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alaninate		N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl]alaninate	C(CCC)C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(N[C@H](C([O-])=O)C)=O)OO	N-(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl-alanine	InChI=1S/C23H37NO5/c1-3-4-14-17-21(29-28)18-15-12-10-8-6-5-7-9-11-13-16-19-22(25)24-20(2)23(26)27/h5-6,9-12,15,18,20-21,28H,3-4,7-8,13-14,16-17,19H2,1-2H3,(H,24,25)(H,26,27)/p-1/b6-5-,11-9-,12-10-,18-15+/t20-,21-/m0/s1	PYTWJSOUEZSBDS-KWECEVBASA-M	N-[15(S)-HPETE]-alaninate	N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl]-L-alaninate	N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-L-alaninate	C23H36NO5	(2S)-2-{[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]amino}propanoate	406.537	N-[15(S)-HPETE]-Ala(1-)		chebi:59874		formula	C23H36NO5
chebi:132751				thiamine hydrochloride dihydrate		InChI=1S/C12H17N4OS.2ClH.2H2O/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H;2*1H2/q+1;;;;/p-1	RPZJDTJFVDDXGI-UHFFFAOYSA-M	3-[(4-azaniumyl-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride--water (1/2)	thiamine(2+) dichloride dihydrate	thiamine dichloride dihydrate	373.301	thiamine chloride hydrochloride dihydrate	C([N+]=1C(=C(SC1)CCO)C)C=2C(=NC(C)=NC2)[NH3+].[Cl-].[Cl-].O.O	C12H22Cl2N4O3S	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride--water (1/2)				formula	C12H22Cl2N4O3S
chebi:97044				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		BDEMCWTZQNVVEU-WFXMLNOXSA-N	479.595	InChI=1S/C22H33N5O5S/c1-17-12-27(18(2)15-28)22(29)10-7-11-26-13-19(23-24-26)16-32-21(17)14-25(3)33(30,31)20-8-5-4-6-9-20/h4-6,8-9,13,17-18,21,28H,7,10-12,14-16H2,1-3H3/t17-,18-,21-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)N=N2)[C@@H](C)CO	C22H33N5O5S		chebi:24995		lincs	LSM-8423;	;formula	C22H33N5O5S
chebi:74180				N-tetracosanoyl-15-methylhexadecasphinganine		Cer (d17:0;2/24:0)	N-tetracosanoyl-15-methylhexadecadihydrosphingosine	Cer 41:0;2	638.10260	TZRLBSGCMKSBDU-IOLBBIBUSA-N	InChI=1S/C41H83NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30-33-36-41(45)42-39(37-43)40(44)35-32-29-26-23-21-22-25-28-31-34-38(2)3/h38-40,43-44H,4-37H2,1-3H3,(H,42,45)/t39-,40+/m0/s1	N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tetracosanamide	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C	C41H83NO3		chebi:70845		pmid	23894595;	;formula	C41H83NO3
chebi:45942		chebi:45940	chebi:40236		[(1R,2S,3S,5S)-5-hydroxy-2-methyl-3-(thymin-1-yl)cyclopentyl]methyl dihydrogen phosphate		InChI=1S/C12H19N2O7P/c1-6-4-14(12(17)13-11(6)16)9-3-10(15)8(7(9)2)5-21-22(18,19)20/h4,7-10,15H,3,5H2,1-2H3,(H,13,16,17)(H2,18,19,20)/t7-,8-,9-,10-/m0/s1	C12H19N2O7P	6'-ALPHA-METHYL CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE	[H]O[C@@]1([H])C([H])([H])[C@]([H])(n2c([H])c(c(=O)n([H])c2=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])OP(=O)(O[H])O[H]	LAMPGVURVUFMOO-XKNYDFJKSA-N	[(1R,2S,3S,5S)-5-hydroxy-2-methyl-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]methyl dihydrogen phosphate	334.26230				pdbechem	6CT	T32;	;formula	334.26230	C12H19N2O7P
chebi:88328				dafadine B		C21H19ClFN3O3	InChI=1S/C21H19ClFN3O3/c22-18-11-16(23)1-2-20(18)28-13-17-12-19(25-29-17)21(27)26-9-5-15(6-10-26)14-3-7-24-8-4-14/h1-4,7-8,11-12,15H,5-6,9-10,13H2	415.846	DXBZYDLDLSGUDB-UHFFFAOYSA-N	C1(=NOC(=C1)COC=2C=CC(=CC2Cl)F)C(=O)N3CCC(CC3)C4=CC=NC=C4	{5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazol-3-yl}[4-(pyridin-4-yl)piperidin-1-yl]methanone		chebi:35618		pmid	22057127;	;formula	C21H19ClFN3O3;	;reaxys	25668397
chebi:42989		chebi:35351	chebi:42983		7beta-hydroxycholesterol		[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1	OYXZMSRRJOYLLO-KGZHIOMZSA-N	402.65294	(3beta,7beta)-cholest-5-ene-3,7-diol	C27H46O2	cholest-5-ene-3beta,7beta-diol	7-HYDROXYCHOLESTEROL	7beta-hydroxycholesterol				beilstein	3218479;	;cas	566-27-8;	;pdbechem	HCR;	;formula	402.65294	C27H46O2;	;lipid_maps_instance	LMST01010047
chebi:75797				kaempferol 3-O-alpha-L-glucopyranoside		448.37690	C21H20O11	OC[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21-/m0/s1	JPUKWEQWGBDDQB-YSBXYMAXSA-N	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl alpha-L-glucopyranoside	astragolin				reaxys	1359977;	;formula	C21H20O11
chebi:49293				6-hydroxyhex-3-enoic acid		InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h1-2,7H,3-5H2,(H,8,9)	6-hydroxyhex-3-enoic acid	[H]C(CCO)=CCC(O)=O	6-hydroxy-3-hexenoic acid	WCTFRVNMBORSRQ-UHFFFAOYSA-N	130.14180	C6H10O3		chebi:59202	chebi:59554	chebi:131869		formula	C6H10O3
chebi:51857				methyl (S)-phenyl[(S)-piperidin-2-yl]acetate		DUGOZIWVEXMGBE-STQMWFEESA-N	C14H19NO2	COC(=O)[C@H]([C@@H]1CCCCN1)c1ccccc1	methyl (2S)-phenyl[(2S)-piperidin-2-yl]acetate	InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m0/s1	233.30620		chebi:84276		beilstein	6116308;	;formula	C14H19NO2
chebi:127859				1-[(1S,2aR,8bR)-2-[cyclopropyl(oxo)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoro-1-propanone		C1CC1C(=O)N2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@H]2CO)C(=O)CC(F)(F)F	368.351	FZJHIVUYMAQMIZ-SQWLQELKSA-N	C18H19F3N2O3	InChI=1S/C18H19F3N2O3/c19-18(20,21)7-15(25)22-8-13-16(11-3-1-2-4-12(11)22)14(9-24)23(13)17(26)10-5-6-10/h1-4,10,13-14,16,24H,5-9H2/t13-,14+,16+/m0/s1				lincs	LSM-39415;	;formula	C18H19F3N2O3
chebi:16322		chebi:11367	chebi:11359	chebi:19187	chebi:807		myo-inositol 1,3,4,5,6-pentakisphosphate		myo-inositol 1,3,4,5,6-pentakis(dihydrogen phosphate)	O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O	Inositol 1,3,4,5,6-pentakisphosphate	C6H17O21P5	1D-myo-Inositol 1,3,4,5,6-pentakisphosphate	CTPQAXVNYGZUAJ-KXXVROSKSA-N	D-myo-Inositol 1,3,4,5,6-pentakisphosphate	InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+	580.05539		chebi:25447		beilstein	2495585;	;pdbechem	5MY;	;kegg	C01284;	;formula	C6H17O21P5
chebi:118940				2-fluoro-N-[(2R,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzamide		C22H29FN4O4	432.489	RDGNRWNQTDLRBG-MNEFBYGVSA-N	C1CCC(C1)(C2=CN(N=N2)CC[C@H]3CC[C@@H]([C@@H](O3)CO)NC(=O)C4=CC=CC=C4F)O	InChI=1S/C22H29FN4O4/c23-17-6-2-1-5-16(17)21(29)24-18-8-7-15(31-19(18)14-28)9-12-27-13-20(25-26-27)22(30)10-3-4-11-22/h1-2,5-6,13,15,18-19,28,30H,3-4,7-12,14H2,(H,24,29)/t15-,18+,19+/m1/s1				lincs	LSM-30389;	;formula	C22H29FN4O4
chebi:68085				16-alpha-D-mannopyranosyloxyisopimar-7-en-19-oic acid		C26H42O8	482.60690	C[C@]1(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@H]2C(C1)=CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(O)=O	(13alpha)-16-(alpha-D-mannopyranosyloxy)pimara-7-en-19-oic acid	MHRXJYCBHPYIQC-XDCNHFSSSA-N	InChI=1S/C26H42O8/c1-24(11-12-33-22-21(30)20(29)19(28)17(14-27)34-22)10-7-16-15(13-24)5-6-18-25(16,2)8-4-9-26(18,3)23(31)32/h5,16-22,27-30H,4,6-14H2,1-3H3,(H,31,32)/t16-,17+,18+,19+,20-,21-,22-,24+,25+,26-/m0/s1		chebi:25384		pmid	19467682	21428374;	;formula	C26H42O8;	;reaxys	20232460
chebi:66162				samaderine X		(1beta,11beta,12alpha,15beta)-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-15-yl acetate	InChI=1S/C22H28O9/c1-8-5-11(24)17(26)20(3)10(8)6-12-22-7-29-21(4,18(27)13(25)15(20)22)16(22)14(19(28)31-12)30-9(2)23/h5,10,12-18,25-27H,6-7H2,1-4H3/t10-,12+,13+,14+,15+,16-,17+,18-,20-,21-,22+/m0/s1	436.45230	C22H28O9	PLUUPKMBPOFNDA-JEFQDFFJSA-N	[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]13[C@@]4([H])[C@@H](OC(C)=O)C(=O)O2		chebi:35681	chebi:18946	chebi:47622	chebi:37407	chebi:51689		reaxys	7669489;	;formula	C22H28O9;	;pmid	8945767
chebi:82712				SD-06		C=1(C2=CC=C(Cl)C=C2)NN=C(C1C3=CC=NC=N3)C4CCN(CC4)C(=O)CO	2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol	InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)	5-p-chlorophenyl-3-[N-(2-hydroxyacetyl)piperidin-4-yl]-4-pyrimidin-4-yl-1H-pyrazole	C20H20ClN5O2	CATQHDWESBRRQA-UHFFFAOYSA-N	397.859	1-{4-[5-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-3-yl]piperidin-1-yl}-2-hydroxyethanone		chebi:15734		drugbank	DB07943;	;pdbechem	I47;	;formula	C20H20ClN5O2
chebi:112192				4-[[1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-piperidinyl]-oxomethyl]-1-piperazinecarboxylic acid ethyl ester		C22H30N4O4S	CCOC1=CC2=C(C=C1)N=C(S2)N3CCCC(C3)C(=O)N4CCN(CC4)C(=O)OCC	YWECOAAGZKQGCT-UHFFFAOYSA-N	InChI=1S/C22H30N4O4S/c1-3-29-17-7-8-18-19(14-17)31-21(23-18)26-9-5-6-16(15-26)20(27)24-10-12-25(13-11-24)22(28)30-4-2/h7-8,14,16H,3-6,9-13,15H2,1-2H3	446.565				lincs	LSM-23604;	;formula	C22H30N4O4S
chebi:125641				2-(2,3-dihydroxyphenyl)-6-hydroxy-1-benzopyran-4-one		InChI=1S/C15H10O5/c16-8-4-5-13-10(6-8)12(18)7-14(20-13)9-2-1-3-11(17)15(9)19/h1-7,16-17,19H	WAOMPPQDRVQLSX-UHFFFAOYSA-N	270.237	C1=CC(=C(C(=C1)O)O)C2=CC(=O)C3=C(O2)C=CC(=C3)O	C15H10O5				lincs	LSM-37202;	;formula	C15H10O5
chebi:124551				N-[(2S,3R)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		577.672	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@@H](C)CO	InChI=1S/C31H39N5O6/c1-19-16-36(20(2)18-37)29(39)15-24-14-25(32-28(38)13-23-9-7-6-8-10-23)11-12-26(24)41-27(19)17-35(5)31(40)33-30-21(3)34-42-22(30)4/h6-12,14,19-20,27,37H,13,15-18H2,1-5H3,(H,32,38)(H,33,40)/t19-,20+,27-/m1/s1	RPGMWKJTPRPOSY-IOKPGSKQSA-N	C31H39N5O6		chebi:22160		lincs	LSM-35993;	;formula	C31H39N5O6
chebi:41056				N-[(1R)-1-[(\{[(5S)-3,5-dimethyl-2,5-dihydroisoxazol-4-yl]methyl\}sulfonyl)methyl]-2-oxo-2-(\{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl\}amino)ethyl]morpholine-4-carboxamide		KPLOSZKQTFPNFM-MIUCGUHXSA-N	N-[(1R)-1-[({[(5S)-3,5-dimethyl-2,5-dihydroisoxazol-4-yl]methyl}sulfonyl)methyl]-2-oxo-2-({(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}amino)ethyl]morpholine-4-carboxamide	InChI=1S/C31H42N4O8S2/c1-23-28(24(2)43-34-23)21-44(38,39)22-29(33-31(37)35-16-18-42-19-17-35)30(36)32-26(14-13-25-9-5-3-6-10-25)15-20-45(40,41)27-11-7-4-8-12-27/h3-12,24,26,29,34H,13-22H2,1-2H3,(H,32,36)(H,33,37)/t24-,26-,29-/m0/s1	N-[(1R)-1-[({[(5S)-3,5-DIMETHYL-2,5-DIHYDROISOXAZOL-4-YL]METHYL}SULFONYL)METHYL]-2-OXO-2-({(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}AMINO)ETHYL]MORPHOLINE-4-CARBOXAMIDE	C31H42N4O8S2	[H]N1O[C@]([H])(C(=C1C([H])([H])[H])C([H])([H])S(=O)(=O)C([H])([H])[C@]([H])(N([H])C(=O)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])C(=O)N([H])[C@@]([H])(C([H])([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])S(=O)(=O)c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])[H]	662.81934				pdbechem	BCQ;	;formula	C31H42N4O8S2
chebi:16015		chebi:42825	chebi:6224	chebi:21304		L-glutamic acid		L-Glutaminic acid	L-Glu	(S)-glutamic acid	147.12930	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	N[C@@H](CCC(O)=O)C(O)=O	(2S)-2-aminopentanedioic acid	WHUUTDBJXJRKMK-VKHMYHEASA-N	glutamic acid	acido glutamico	(S)-2-aminopentanedioic acid	acidum glutamicum	acide glutamique	E	GLUTAMIC ACID	L-Glutamic acid	Glutamate	C5H9NO4	L-glutamic acid	Glu	L-Glutaminsaeure		chebi:18237	chebi:24318	chebi:83813	chebi:15705		wikipedia	L-Glutamic_Acid;	;lincs	LSM-36375;	;kegg	C00025	D00007;	;formula	C5H9NO4;	;cas	56-86-0;	;metacyc	GLT;	;knapsack	C00001358;	;reaxys	1723801;	;beilstein	1723801;	;pdbechem	GLU_LFOH;	;hmdb	HMDB00148;	;gmelin	3502;	;drugbank	DB00142;	;pmid	16719819	19581495	15930465	15739367	16892196	22735334	22219301
chebi:116863				2-[(4-fluorophenoxy)methyl]-5-(1-piperidinyl)-4-oxazolecarbonitrile		C16H16FN3O2	UTLVWJSMKNNXBA-UHFFFAOYSA-N	301.316	InChI=1S/C16H16FN3O2/c17-12-4-6-13(7-5-12)21-11-15-19-14(10-18)16(22-15)20-8-2-1-3-9-20/h4-7H,1-3,8-9,11H2	C1CCN(CC1)C2=C(N=C(O2)COC3=CC=C(C=C3)F)C#N				lincs	LSM-28314;	;formula	C16H16FN3O2
chebi:106630				2-methoxy-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		499.560	C25H33N5O6	InChI=1S/C25H33N5O6/c1-16-12-30(25(33)20-11-26-8-9-27-20)17(2)14-36-21-7-6-18(28-23(31)15-34-4)10-19(21)24(32)29(3)13-22(16)35-5/h6-11,16-17,22H,12-15H2,1-5H3,(H,28,31)/t16-,17+,22+/m0/s1	QEZINBTXCCLULH-GSHUGGBRSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=NC=CN=C3		chebi:24995		lincs	LSM-17988;	;formula	C25H33N5O6
chebi:9587				ticarcillin		alpha-carboxy-3-thienylmethylpenicillin	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C(O)=O)c1ccsc1)C(O)=O	384.42700	C15H16N2O6S2	ticarcilline	InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1	ticarcillinum	OHKOGUYZJXTSFX-KZFFXBSXSA-N	ticarcilina	ticarcillin	6beta-{[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino}-2,2-dimethylpenam-3alpha-carboxylic acid	(2S,5R,6R)-6-{[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		chebi:17334		wikipedia	Ticarcillin;	;cas	34787-01-4;	;kegg	C07139	D08593;	;formula	C15H16N2O6S2;	;drugbank	DB01607;	;beilstein	6009447;	;patent	US3282926	BE646991;	;pmid	23775821	24369293	1384868	12569987;	;reaxys	6009447
chebi:112588				3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		477.558	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@@H](C)CO	RMZGJSLXUIRDMP-ZRGWGRIASA-N	C22H35N7O5	InChI=1S/C22H35N7O5/c1-14-10-28(15(2)12-30)20(31)7-6-8-29-18(9-23-26-29)13-33-19(14)11-27(5)22(32)24-21-16(3)25-34-17(21)4/h9,14-15,19,30H,6-8,10-13H2,1-5H3,(H,24,32)/t14-,15+,19-/m1/s1		chebi:24995		lincs	LSM-23998;	;formula	C22H35N7O5
chebi:70643				S-(-)-7,8-Didehydrocorydalmine		QNOSFYBUFNXOFH-INIZCTEOSA-O	C20H22NO4	340.39300	InChI=1S/C20H21NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,9-11,16H,6-8H2,1-3H3/p+1/t16-/m0/s1	(-)-(13aS)-2,3,9-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol	[H][C@@]12Cc3ccc(O)c(OC)c3C=[N+]1CCc1cc(OC)c(OC)cc21				formula	C20H22NO4
chebi:67957				Casearupestrin C, (rel)-		C33H48O8	InChI=1S/C33H48O8/c1-8-10-11-12-13-14-15-16-27(36)40-28-22(4)32(6,18-17-21(3)9-2)26-20-24(35)19-25-30(38-7)41-31(39-23(5)34)33(25,26)29(28)37/h9,13-16,19,22,24,26,28-31,35,37H,2-3,8,10-12,17-18,20H2,1,4-7H3/b14-13+,16-15-/t22-,24+,26+,28-,29+,30+,31+,32-,33-/m1/s1	[H][C@@]12C[C@@H](O)C=C3[C@@H](OC)O[C@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(=O)\\C=C/C=C/CCCCC)[C@@H](C)[C@@]2(C)CCC(=C)C=C	IIKQVONZJJQKFU-LMANASGISA-N	572.72940				pmid	21381705;	;formula	C33H48O8
chebi:59290				(S)-butoconazole nitrate		ZHPWRQIPPNZNML-NTISSMGPSA-N	1-{(2S)-4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole nitrate	C19H18Cl3N3O3S	474.78900	O[N+]([O-])=O.Clc1ccc(CC[C@@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1	InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)/t16-;/m0./s1		chebi:3241		beilstein	6366647;	;drugbank	DB00639;	;formula	C19H18Cl3N3O3S
chebi:41965				(2S)-4'-hydroxyflavanone		ZLHVIYHWWQYJID-HNNXBMFYSA-N	C15H12O3	2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE	(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	Oc1ccc(cc1)[C@@H]1CC(=O)c2ccccc2O1	InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2/t15-/m0/s1	240.25398		chebi:34361		beilstein	1288276;	;pdbechem	DFL;	;formula	C15H12O3
chebi:68760				chaetocin C		[H][C@]12NC3CCCCC3C1(C[C@]13SSS[C@@](CO)(N(C)C1=O)C(=O)N23)[C@]12C[C@]34SSS[C@@](CO)(N(C)C3=O)C(=O)N4[C@@]1([H])NC1CCCCC21	C30H40N6O6S6	773.06500	VSNZIVJJANWYJU-IRQSJMDVSA-N	InChI=1S/C30H40N6O6S6/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)45-47-43-27)26-12-28-22(40)34(2)30(14-38,46-48-44-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h15-20,31-32,37-38H,3-14H2,1-2H3/t15?,16?,17?,18?,19-,20-,25+,26?,27+,28+,29+,30+/m1/s1				ctx	c6152;	;formula	C30H40N6O6S6
chebi:114222				2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thio]-3-phenyl-4-quinazolinone		427.520	C1CN(CC2=CC=CC=C21)C(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5	IILKGOLIBHQGOP-UHFFFAOYSA-N	C25H21N3O2S	InChI=1S/C25H21N3O2S/c29-23(27-15-14-18-8-4-5-9-19(18)16-27)17-31-25-26-22-13-7-6-12-21(22)24(30)28(25)20-10-2-1-3-11-20/h1-13H,14-17H2				lincs	LSM-25683;	;formula	C25H21N3O2S
chebi:22026				S-4-hydroxycinnamyl-L-cysteine		(S,E)-2-amino-3-[3-(4-hydroxyphenyl)propenoylthio]propanoic acid	S-para-coumaryl-L-cysteine	cinnamate cysteine thioester	S-4-hydroxycinnamyl-L-cysteine		chebi:27532		
chebi:97319				N-[2-[(2R,5S,6R)-5-(1,3-benzodioxole-5-carbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide		OAEJMSHQDKFBTQ-VCBZYWHSSA-N	InChI=1S/C21H24N4O6/c26-11-19-15(25-20(27)13-1-4-17-18(9-13)30-12-29-17)3-2-14(31-19)5-6-24-21(28)16-10-22-7-8-23-16/h1,4,7-10,14-15,19,26H,2-3,5-6,11-12H2,(H,24,28)(H,25,27)/t14-,15+,19+/m1/s1	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)C2=NC=CN=C2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	428.439	C21H24N4O6				lincs	LSM-8698;	;formula	C21H24N4O6
chebi:70181				Farylhydrazone A		InChI=1S/C12H13N3O5/c1-7(11(18)13-6-10(16)17)14-15-9-5-3-2-4-8(9)12(19)20/h2-5,15H,6H2,1H3,(H,13,18)(H,16,17)(H,19,20)/b14-7+	2-[(2E)-2-[1-(carboxymethylamino)-1-oxopropan-2-ylidene]hydrazinyl]benzoic acid	XWKNZWMZVKJEKJ-VGOFMYFVSA-N	C12H13N3O5	C\\C(=N/Nc1ccccc1C(O)=O)C(=O)NCC(O)=O	279.24870		chebi:51569		pmid	21158423;	;formula	C12H13N3O5
chebi:130460				N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		InChI=1S/C22H33N3O4/c1-14-11-25(15(2)13-26)21(27)10-17-9-18(23-22(28)16-5-6-16)7-8-19(17)29-20(14)12-24(3)4/h7-9,14-16,20,26H,5-6,10-13H2,1-4H3,(H,23,28)/t14-,15-,20-/m0/s1	403.516	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C)[C@@H](C)CO	DQZQMUYWPNMKBM-AVYPCKFXSA-N	C22H33N3O4				lincs	LSM-42009;	;formula	C22H33N3O4
chebi:104884				3-[[3-(1,3-benzodioxol-5-yl)-1-oxoprop-2-enyl]amino]benzoic acid methyl ester		ZTYDZGHYQBIQRV-UHFFFAOYSA-N	325.316	COC(=O)C1=CC(=CC=C1)NC(=O)C=CC2=CC3=C(C=C2)OCO3	C18H15NO5	InChI=1S/C18H15NO5/c1-22-18(21)13-3-2-4-14(10-13)19-17(20)8-6-12-5-7-15-16(9-12)24-11-23-15/h2-10H,11H2,1H3,(H,19,20)		chebi:48470		lincs	LSM-16246;	;formula	C18H15NO5
chebi:125729				(3R)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid		InChI=1S/C26H27FN2O4S/c1-26(2,3)34(33)29-15-19-14-21(25(31)32)28-24(23(19)22(29)10-11-30)18-8-4-6-16(12-18)17-7-5-9-20(27)13-17/h4-9,12-14,22,30H,10-11,15H2,1-3H3,(H,31,32)/t22-,34?/m1/s1	C26H27FN2O4S	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)F)C(=O)O	XTQXNAKAMABTRA-PVFJFFHYSA-N	482.569				lincs	LSM-37298;	;formula	C26H27FN2O4S
chebi:41384				butylphosphonic acid		butylphosphonic acid	n-butyl phosphonic acid	InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7)	138.10210	C4H11O3P	CCCCP(O)(O)=O	UOKRBSXOBUKDGE-UHFFFAOYSA-N				cas	3321-64-0;	;pdbechem	CCP;	;reaxys	1749026;	;formula	C4H11O3P;	;pmid	1747132
chebi:3739				clemastine fumarate		OC(=O)\\C=C\\C(O)=O.[H][C@@]1(CCCN1C)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1	459.96200	(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidinium (2E)-3-carboxyprop-2-enoate	PMGQWSIVQFOFOQ-YKVZVUFRSA-N	InChI=1S/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21-;/m1./s1	(+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-phenylbenzyl)oxy)ethyl)-1-methylpyrrolidine fumarate (1:1)	(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine (2E)-but-2-enedioate	C25H30ClNO5	clemastine hydrogen fumarate				cas	14976-57-9;	;beilstein	6472482;	;kegg	D00666;	;formula	C25H30ClNO5;	;drugbank	DB00283
chebi:82924				1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-)		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	791.00490	(2R)-2,3-bis[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propyl phosphate	YUDIFVLBAGUYSQ-LKFRDWELSA-L	InChI=1S/C47H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,45H,3-4,9-10,15-16,21-22,27-28,33-34,39-44H2,1-2H3,(H2,50,51,52)/p-2/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t45-/m1/s1	C47H67O8P	1,2-didocosahexaenoyl-sn-glycero-3-phosphate(2-)	1,2-di-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphate		chebi:58608		pmid	20231281;	;formula	C47H67O8P
chebi:110838				N-[(5S,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C	InChI=1S/C26H33N3O5/c1-17-14-29(19(3)30)18(2)16-34-23-13-21(27-25(31)20-9-7-6-8-10-20)11-12-22(23)26(32)28(4)15-24(17)33-5/h6-13,17-18,24H,14-16H2,1-5H3,(H,27,31)/t17-,18-,24-/m1/s1	MYTMXMAZMZDXSF-QZTZHPFYSA-N	467.558	C26H33N3O5		chebi:24995		lincs	LSM-22282;	;formula	C26H33N3O5
chebi:97415				2,2,2-trifluoro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C23H31F3N4O5S2	564.644	InChI=1S/C23H31F3N4O5S2/c1-15-10-30(12-21-27-7-8-36-21)16(2)13-35-19-6-5-17(28-37(32,33)14-23(24,25)26)9-18(19)22(31)29(3)11-20(15)34-4/h5-9,15-16,20,28H,10-14H2,1-4H3/t15-,16-,20-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3	CQZVRHUHRGDROH-FTRWYGJKSA-N		chebi:24995		lincs	LSM-8794;	;formula	C23H31F3N4O5S2
chebi:66961				cannabinerolate		cannabinerolate(1-)	InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/p-1/b16-12-	C22H31O4	359.47910	CCCCCc1cc(O)c(C\\C=C(\\C)CCC=C(C)C)c(O)c1C([O-])=O	SEEZIOZEUUMJME-VBKFSLOCSA-M	cannabinerolate anion	cannabinerolate	3-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-pentylbenzoate		chebi:36084		pmid	9607329;	;formula	C22H31O4;	;metacyc	CPD-7175
chebi:71854				phosphatidylethanolamine O-38:1 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	760.1192	PE O-38:1	phosphatidylethanolamine(O-38:1)	PE(O-38:1)	C43H86NO7P		chebi:68488		formula	C43H86NO7P
chebi:79033				florbetaben ((18)F)		18F-BAY94-9172	358.43700	InChI=1S/C21H26FNO3/c1-23-20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)26-17-16-25-15-14-24-13-12-22/h2-11,23H,12-17H2,1H3/b3-2+/i22-1	18F-Florbetaben	BAY 94-9172	CNc1ccc(\\C=C\\c2ccc(OCCOCCOCC[18F])cc2)cc1	Florbetaben F-18	Florbetaben F 18	Neuraceq	florbetaben ((18)F)	C21H26FNO3	BAY94-9172	NCWZOASIUQVOFA-FWZJPQCDSA-N	4-{(E)-2-[4-(2-{2-[2-((18)F)fluoroethoxy]ethoxy}ethoxy)phenyl]ethenyl}-N-methylaniline		chebi:35618	chebi:46774		wikipedia	Florbetaben_F18;	;kegg	D10002;	;formula	C21H26FNO3;	;cas	902143-01-5;	;patent	US2008025396	US2008253967	WO2013057199	WO2010000409;	;pmid	23085550	21220135	19161320	18191617	23496052	21547601	19164222;	;reaxys	11713248
chebi:49998				radon(.1+)		radon(.1+)	radon cation	JJFSYGYNJBXNPV-UHFFFAOYSA-N	InChI=1S/Rn/q+1	[Rn+]	222.00000	Rn(.+)	Rn		chebi:49999		cas	22541-65-7;	;formula	Rn
chebi:108111				3-phenyl-1,4-dihydropyrrolo[1,2-a]quinazoline-2,5-dione		C1C(=O)C(=C2N1C3=CC=CC=C3C(=O)N2)C4=CC=CC=C4	InChI=1S/C17H12N2O2/c20-14-10-19-13-9-5-4-8-12(13)17(21)18-16(19)15(14)11-6-2-1-3-7-11/h1-9H,10H2,(H,18,21)	ABPHLWTZNRABDN-UHFFFAOYSA-N	C17H12N2O2	276.290		chebi:23763		lincs	LSM-19488;	;formula	C17H12N2O2
chebi:73375				Ala-Leu-Val-Ser		388.45920	ALVS	A-L-V-S	C17H32N4O6	InChI=1S/C17H32N4O6/c1-8(2)6-11(19-14(23)10(5)18)15(24)21-13(9(3)4)16(25)20-12(7-22)17(26)27/h8-13,22H,6-7,18H2,1-5H3,(H,19,23)(H,20,25)(H,21,24)(H,26,27)/t10-,11-,12-,13-/m0/s1	OMFMCIVBKCEMAK-CYDGBPFRSA-N	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(O)=O	L-alanyl-L-leucyl-L-valyl-L-serine	L-Ala-L-Leu-L-Val-L-Ser		chebi:48030		formula	C17H32N4O6
chebi:91235				19-(4-hydroxyphenyl)nonadecanoyl-AMP(1-)		O(P(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)[O-])C(CCCCCCCCCCCCCCCCCCC4=CC=C(C=C4)O)=O	XXXMYDPTLCPNMO-CQFMLMEWSA-M	19-(4-hydroxyphenyl)nonadecanoyl-AMP	5'-O-({[19-(4-hydroxyphenyl)nonadecanoyl]oxy}phosphinato)adenosine	718.799	InChI=1S/C35H54N5O9P/c36-33-30-34(38-24-37-33)40(25-39-30)35-32(44)31(43)28(48-35)23-47-50(45,46)49-29(42)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-26-19-21-27(41)22-20-26/h19-22,24-25,28,31-32,35,41,43-44H,1-18,23H2,(H,45,46)(H2,36,37,38)/p-1/t28-,31-,32-,35-/m1/s1	C35H53N5O9P	19-(4-hydroxyphenyl)nonadecanoyl adenylate				metacyc	CPD-18659;	;formula	C35H53N5O9P
chebi:6527				Long-chain ester		[*]COC([*])=O	Long-chain ester	C2H2O2R2(CH2)n				kegg	C02434;	;formula	C2H2O2R2(CH2)n
chebi:30927		chebi:18807	chebi:11077		D-tartrate(2-)		FEWJPZIEWOKRBE-LWMBPPNESA-L	(S,S)-tartrate	D-threarate	(2S,3S)-2,3-dihydroxysuccinate	C4H4O6	(2S,3S)-2,3-dihydroxybutanedioate	O[C@@H]([C@H](O)C([O-])=O)C([O-])=O	InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m0/s1	(2S,3S)-tartrate	(-)-tartrate	148.07096		chebi:15193		beilstein	5740672;	;gmelin	326909;	;formula	C4H4O6
chebi:18325		chebi:12835	chebi:19778	chebi:1278		2-succinatobenzoate		o-succinatobenzoate	C11H8O5	2-(3-carboxylatopropanoyl)benzoate	YIVWQNVQRXFZJB-UHFFFAOYSA-L	o-Succinylbenzoate	[O-]C(=O)CCC(=O)c1ccccc1C([O-])=O	220.17822	Succinylbenzoate	2-Succinylbenzoate	InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/p-2		chebi:28965		drugbank	DB02251;	;kegg	C02730;	;formula	C11H8O5
chebi:109183				4-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine		WYUXRKUQROPDTO-UHFFFAOYSA-N	289.398	InChI=1S/C15H19N3OS/c1-10-2-3-11-12(8-10)20-15-13(11)14(16-9-17-15)18-4-6-19-7-5-18/h9-10H,2-8H2,1H3	C15H19N3OS	CC1CCC2=C(C1)SC3=NC=NC(=C23)N4CCOCC4				lincs	LSM-20580;	;formula	C15H19N3OS
chebi:92924				N-(3-chloro-4-fluorophenyl)-5-pyridin-4-yl-1,3,4-thiadiazol-2-amine		C13H8ClFN4S	306.747	C1=CC(=C(C=C1NC2=NN=C(S2)C3=CC=NC=C3)Cl)F	AMDJEUDVWWVCPN-UHFFFAOYSA-N	InChI=1S/C13H8ClFN4S/c14-10-7-9(1-2-11(10)15)17-13-19-18-12(20-13)8-3-5-16-6-4-8/h1-7H,(H,17,19)				lincs	LSM-3172;	;formula	C13H8ClFN4S
chebi:86312				ENPAVHFFKNIVTPRTP		BMKXEMHSYYYJQD-DJNJOZNYSA-N	L-glutaminyl-L-asparaginyl-L-prolyl-L-alanyl-L-valyl-L-histidyl-L-phenylalanyl-L-phenylalanyl-L-lysyl-L-asparaginyl-L-isoleucyl-L-valyl-L-threonyl-L-prolyl-L-arginyl-L-threonyl-L-proline	C91H140N26O23	InChI=1S/C91H140N26O23/c1-10-48(6)71(86(135)111-70(47(4)5)85(134)114-73(51(9)119)88(137)116-37-21-30-64(116)83(132)104-57(28-19-35-100-91(97)98)77(126)113-72(50(8)118)89(138)117-38-22-31-65(117)90(139)140)112-81(130)61(42-67(95)121)107-76(125)56(27-17-18-34-92)103-78(127)58(39-52-23-13-11-14-24-52)105-79(128)59(40-53-25-15-12-16-26-53)106-80(129)60(41-54-44-99-45-101-54)108-84(133)69(46(2)3)110-74(123)49(7)102-82(131)63-29-20-36-115(63)87(136)62(43-68(96)122)109-75(124)55(93)32-33-66(94)120/h11-16,23-26,44-51,55-65,69-73,118-119H,10,17-22,27-43,92-93H2,1-9H3,(H2,94,120)(H2,95,121)(H2,96,122)(H,99,101)(H,102,131)(H,103,127)(H,104,132)(H,105,128)(H,106,129)(H,107,125)(H,108,133)(H,109,124)(H,110,123)(H,111,135)(H,112,130)(H,113,126)(H,114,134)(H,139,140)(H4,97,98,100)/t48?,49-,50?,51?,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,69-,70-,71-,72-,73-/m0/s1	1966.24570	GluAsnProAlaValHisPhePheLysAsnIleValThrProArgThrPro	Glu-Asn-Pro-Ala-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro	CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O	E N P A V H F F K N I V T P R T P		chebi:15841		pmid	26082772;	;formula	C91H140N26O23
chebi:91356				5-(6-quinoxalinylmethylidene)thiazolidine-2,4-dione		SQWZFLMPDUSYGV-UHFFFAOYSA-N	257.269	C1=CC2=NC=CN=C2C=C1C=C3C(=O)NC(=O)S3	InChI=1S/C12H7N3O2S/c16-11-10(18-12(17)15-11)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-6H,(H,15,16,17)	C12H7N3O2S				lincs	LSM-1054;	;formula	C12H7N3O2S
chebi:130647				1-[[(3R,9R,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C40H49N5O6	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54	CKAVSIOSJSZLML-MZXQNBQBSA-N	InChI=1S/C40H49N5O6/c1-27-24-45(28(2)26-46)38(47)34-23-32(42-39(48)41-31-16-6-5-7-17-31)20-21-36(34)51-29(3)13-10-11-22-50-37(27)25-44(4)40(49)43-35-19-12-15-30-14-8-9-18-33(30)35/h5-9,12,14-21,23,27-29,37,46H,10-11,13,22,24-26H2,1-4H3,(H,43,49)(H2,41,42,48)/t27-,28+,29+,37-/m0/s1	695.848		chebi:24995		lincs	LSM-42196;	;formula	C40H49N5O6
chebi:72478				halistanol sulfate G(3-)		C28H47O12S3	WBHAMVHLRVKJRH-VZAWWNCJSA-K	InChI=1S/C28H50O12S3/c1-16(2)17(3)7-8-18(4)20-9-10-21-19-13-24(38-41(29,30)31)23-14-25(39-42(32,33)34)26(40-43(35,36)37)15-28(23,6)22(19)11-12-27(20,21)5/h16-26H,7-15H2,1-6H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)/p-3/t17-,18+,19-,20+,21-,22-,23+,24-,25-,26-,27+,28+/m0/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](OS([O-])(=O)=O)[C@@]4([H])C[C@H](OS([O-])(=O)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OS([O-])(=O)=O)[C@H](C)CC[C@H](C)C(C)C	(2beta,3alpha,5alpha,6alpha)-ergostane-2,3,6-triyl trisulfate	671.86100		chebi:59696		formula	C28H47O12S3
chebi:69792				hebitol II		NKNIPRJKUBSJDO-BCCHJPKLSA-N	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]1O[C@H](COC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O	C21H30O14	506.45450	InChI=1S/C21H30O14/c22-6-12(25)16(28)17(29)13(26)7-34-21-20(32)19(31)18(30)14(35-21)8-33-15(27)4-2-9-1-3-10(23)11(24)5-9/h1-5,12-14,16-26,28-32H,6-8H2/b4-2+/t12-,13-,14-,16-,17-,18-,19+,20-,21-/m1/s1				pmid	21568305;	;formula	C21H30O14
chebi:94532				LSM-5352		CC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC(=O)N4CC5=C(C4)C(=CC=C5)F)CNS(=O)(=O)C6CC6	NLLUOMDMSMVXKN-QJKUGCEWSA-N	717.850	InChI=1S/C35H48FN5O8S/c1-34(2,3)49-32(44)38-28-13-8-6-4-5-7-11-23-17-35(23,21-37-50(46,47)25-14-15-25)39-30(42)29-16-24(19-41(29)31(28)43)48-33(45)40-18-22-10-9-12-27(36)26(22)20-40/h7,9-12,23-25,28-29,37H,4-6,8,13-21H2,1-3H3,(H,38,44)(H,39,42)/t23-,24-,28+,29+,35+/m1/s1	C35H48FN5O8S		chebi:23449		lincs	LSM-5352;	;formula	C35H48FN5O8S
chebi:121696				4,6-dimethyl-3-[3-(trifluoromethyl)-2H-isoxazol-5-ylidene]-2-pyridinone		SBCMLHXJKQZPFC-UHFFFAOYSA-N	258.197	CC1=CC(=NC(=O)C1=C2C=C(NO2)C(F)(F)F)C	C11H9F3N2O2	InChI=1S/C11H9F3N2O2/c1-5-3-6(2)15-10(17)9(5)7-4-8(16-18-7)11(12,13)14/h3-4,16H,1-2H3				lincs	LSM-33139;	;formula	C11H9F3N2O2
chebi:39974				N-[(3-nitro-4-\{[2-(phenylsulfanyl)ethyl]amino\}phenyl)sulfonyl]-4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]benzamide		N-[(3-nitro-4-{[2-(phenylsulfanyl)ethyl]amino}phenyl)sulfonyl]-4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]benzamide	3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE	InChI=1S/C36H30N4O5S3/c41-36(39-48(44,45)30-17-18-31(33(24-30)40(42)43)37-21-22-46-29-9-5-2-6-10-29)27-14-12-26(13-15-27)28-16-19-34-32(23-28)38-35(47-34)20-11-25-7-3-1-4-8-25/h1-10,12-19,23-24,37H,11,20-22H2,(H,39,41)	C36H30N4O5S3	KYLSTDPZEIQYFX-UHFFFAOYSA-N	694.84536	[H]N(c1c([H])c([H])c(c([H])c1[N+]([O-])=O)S(=O)(=O)N([H])C(=O)c1c([H])c([H])c(c([H])c1[H])-c1c([H])c([H])c2sc(nc2c1[H])C([H])([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])Sc1c([H])c([H])c([H])c([H])c1[H]		chebi:35358	chebi:22702		pdbechem	43B;	;formula	C36H30N4O5S3
chebi:2825				aristolochic acid		341.27170	aristolochin	3,4-methylenedioxy-8-methoxy-10-nitro-1-phenanthrenecarboxylic acid	8-methoxy-6-nitrophenanthol (3,4-d) 1,3-dioxole-5-carboxylic acid	aristolochic acid-I	C17H11NO7	Aristolochic acid I	8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid	BBFQZRXNYIEMAW-UHFFFAOYSA-N	Aristolochic acid	COc1cccc2c1cc([N+]([O-])=O)c1c(cc3OCOc3c21)C(O)=O	InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)	aristolochic acid A		chebi:25384		wikipedia	Aristolochic_acid;	;lincs	LSM-2373;	;kegg	C08469;	;formula	C17H11NO7;	;cas	313-67-7;	;pmid	22126455	21719716	22071594	21558304	22118289	22373701	22245565;	;knapsack	C00027516	C00001526;	;reaxys	345159
chebi:120013				N-tert-butyl-2-[(2-chloro-1-oxoethyl)-(2-furanylmethyl)amino]-2-(4-chlorophenyl)acetamide		InChI=1S/C19H22Cl2N2O3/c1-19(2,3)22-18(25)17(13-6-8-14(21)9-7-13)23(16(24)11-20)12-15-5-4-10-26-15/h4-10,17H,11-12H2,1-3H3,(H,22,25)	397.296	IAPJRCFFOMMGON-UHFFFAOYSA-N	CC(C)(C)NC(=O)C(C1=CC=C(C=C1)Cl)N(CC2=CC=CO2)C(=O)CCl	C19H22Cl2N2O3				lincs	LSM-31456;	;formula	C19H22Cl2N2O3
chebi:88320				(S)-nefopam		RGPDEAGGEXEMMM-KRWDZBQOSA-N	(1S)-5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine	(+)-Nefopam	InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3/t17-/m0/s1	C1N(CCO[C@H](C=2C1=CC=CC2)C=3C=CC=CC3)C	253.339	C17H19NO		chebi:88318		cas	110011-82-0;	;reaxys	7112578;	;formula	C17H19NO
chebi:51178				levopropoxyphene hydrochloride		C22H30ClNO2	QMQBBUPJKANITL-TVNLMDKXSA-N	(1R,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate hydrochloride	Levopropoxyphene HCl	375.93184	C22H29NO2.HCl	InChI=1S/C22H29NO2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;/h6-15,18H,5,16-17H2,1-4H3;1H/t18-,22-;/m1./s1	L-Propoxyphene hydrochloride	[H+].[Cl-].CCC(=O)O[C@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1				cas	1596-70-9;	;formula	C22H30ClNO2	C22H29NO2.HCl
chebi:114038				(2S)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C30H36N2O7S/c1-20-15-32(21(2)18-33)40(34,35)30-12-10-23(24-7-5-6-8-25(24)36-4)14-28(30)39-29(20)17-31(3)16-22-9-11-26-27(13-22)38-19-37-26/h5-14,20-21,29,33H,15-19H2,1-4H3/t20-,21-,29-/m0/s1	568.683	C30H36N2O7S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	YWADXHNDBHGHLS-WURXVLGASA-N				lincs	LSM-25470;	;formula	C30H36N2O7S
chebi:124174				4,4,4-trifluoro-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		SFMSPGMXXHPKHG-PMUMKWKESA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CNC)[C@H](C)CO	C21H30F3N3O4	InChI=1S/C21H30F3N3O4/c1-13-11-27(14(2)12-28)20(30)9-15-8-16(26-19(29)6-7-21(22,23)24)4-5-17(15)31-18(13)10-25-3/h4-5,8,13-14,18,25,28H,6-7,9-12H2,1-3H3,(H,26,29)/t13-,14+,18+/m0/s1	445.477				lincs	LSM-35616;	;formula	C21H30F3N3O4
chebi:67969				ES-242-1		InChI=1S/C34H36O10/c1-15-8-20-23(13-42-15)32(36)28-21(9-18(38-4)11-25(28)40-6)27(20)30-22-10-19(39-5)12-26(41-7)29(22)33(37)24-14-43-16(2)34(31(24)30)44-17(3)35/h9-12,15-16,34,36-37H,8,13-14H2,1-7H3/t15-,16-,34+/m0/s1	C34H36O10	ITZYZLTWHDMFBJ-GLVLYPABSA-N	604.64360	COc1cc(OC)c2c(O)c3CO[C@@H](C)Cc3c(-c3c4[C@H](OC(C)=O)[C@H](C)OCc4c(O)c4c(OC)cc(OC)cc34)c2c1				chemidplus	0136565667;	;formula	C34H36O10;	;pmid	21473608
chebi:100176				3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-[(1-methyl-4-imidazolyl)sulfonyl]amino]butyl]urea		485.575	C21H32FN5O5S	APPCZAALLCDYNG-MDZRGWNJSA-N	C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)S(=O)(=O)C2=CN(C=N2)C)OC	InChI=1S/C21H32FN5O5S/c1-15(19(32-5)11-26(4)33(30,31)20-12-25(3)14-23-20)10-27(16(2)13-28)21(29)24-18-8-6-17(22)7-9-18/h6-9,12,14-16,19,28H,10-11,13H2,1-5H3,(H,24,29)/t15-,16-,19+/m1/s1				lincs	LSM-11553;	;formula	C21H32FN5O5S
chebi:83909				(1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol		InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+	CC(C)(C)C(O)C(=C/c1ccc(Cl)cc1Cl)\\n1cncn1	326.22100	C15H17Cl2N3O	(1E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol	FBOUIAKEJMZPQG-AWNIVKPZSA-N		chebi:35681	chebi:23697		formula	C15H17Cl2N3O
chebi:74716				withanolide		withanolides		chebi:26766		wikipedia	Withanolide;	;formula	;	;lipid_maps_instance	LMST01160000
chebi:7911				Panipenem		C15H21N3O4S	Panipenem				cas	87726-17-8;	;kegg	D01048;	;formula	C15H21N3O4S
chebi:124606				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		C29H36F3N3O4	InChI=1S/C29H36F3N3O4/c1-18-14-35(19(2)17-36)27(37)13-22-12-24(33-28(38)21-6-7-21)10-11-25(22)39-26(18)16-34(3)15-20-4-8-23(9-5-20)29(30,31)32/h4-5,8-12,18-19,21,26,36H,6-7,13-17H2,1-3H3,(H,33,38)/t18-,19-,26-/m0/s1	547.610	VAUKKURHXVQXPV-DGUDUIIESA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-36048;	;formula	C29H36F3N3O4
chebi:79369				elesclomol		400.51800	CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1	N'(1),N'(3)-dimethyl-N'(1),N'(3)-bis(phenylcarbonothioyl)malonohydrazide	InChI=1S/C19H20N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,20,24)(H,21,25)	elesclomolum	C19H20N4O2S2	BKJIXTWSNXCKJH-UHFFFAOYSA-N	elesclomol	1-N'-Benzenecarbothioyl-3-(2-benzenecarbothioyl-2-methylhydrazinyl)-N'-methyl-oxopropanehydrazidide		chebi:35363		wikipedia	Elesclomol;	;lincs	LSM-4929;	;kegg	D08909;	;formula	C19H20N4O2S2;	;cas	488832-69-5;	;patent	WO2011133673;	;pmid	24161908	20933353	22425348	22253786	23937981	22865452	18723479	23707906	23401447	19609669	19826135	24798374	24176921	22542443	18389103;	;reaxys	11332608
chebi:89869				2,3-Methylene suberic acid		198.216	InChI=1S/C10H14O4/c1-7(8(2)10(13)14)5-3-4-6-9(11)12/h1-6H2,(H,11,12)(H,13,14)	2,3-dimethylideneoctanedioic acid	OC(=O)CCCCC(=C)C(=C)C(O)=O	C10H14O4	CLAQTYSICSOFAV-UHFFFAOYSA-N		chebi:35819		hmdb	HMDB59779;	;pmid	2338430;	;formula	C10H14O4
chebi:131160				(2S)-2-acetamido-4-methyl-N-[4-methyl-1-[[4-(methylthio)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]pentanamide		C19H35N3O4S	InChI=1S/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)/t15?,16-,17?/m0/s1	RJWLAIMXRBDUMH-CGZBRXJRSA-N	401.566	CC(C)C[C@@H](C(=O)NC(CC(C)C)C(=O)NC(CCSC)C=O)NC(=O)C		chebi:16670		lincs	LSM-42756;	;formula	C19H35N3O4S
chebi:62235				undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)3-L-lysyl-D-alanyl-D-alanine(2-)		2044.38330	InChI=1S/C100H166N12O28P2/c1-62(2)31-21-32-63(3)33-22-34-64(4)35-23-36-65(5)37-24-38-66(6)39-25-40-67(7)41-26-42-68(8)43-27-44-69(9)45-28-46-70(10)47-29-48-71(11)49-30-50-72(12)54-56-134-141(130,131)140-142(132,133)139-100-88(110-78(18)116)92(91(82(61-114)137-100)138-99-87(109-77(17)115)90(122)89(121)81(60-113)136-99)135-76(16)96(126)106-74(14)95(125)112-79(93(102)123)52-53-83(117)111-80(97(127)107-73(13)94(124)108-75(15)98(128)129)51-19-20-55-103-85(119)58-105-86(120)59-104-84(118)57-101/h31,33,35,37,39,41,43,45,47,49,54,73-76,79-82,87-92,99-100,113-114,121-122H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-61,101H2,1-18H3,(H2,102,123)(H,103,119)(H,104,118)(H,105,120)(H,106,126)(H,107,127)(H,108,124)(H,109,115)(H,110,116)(H,111,117)(H,112,125)(H,128,129)(H,130,131)(H,132,133)/p-2/b63-33+,64-35+,65-37-,66-39-,67-41-,68-43-,69-45-,70-47-,71-49-,72-54-/t73-,74+,75-,76-,79-,80+,81-,82-,87-,88-,89-,90-,91-,92-,99+,100-/m1/s1	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(N)=O)C([O-])=O	IHRUXPZJMOQNMD-JUFGKSSKSA-L	C100H164N12O28P2	MurNAc-L-Ala-D-isoglutaminyl-L-Lys-(N(6)-tri-Gly)-D-Ala-D-Ala-diphospho-di-trans,octa-cis-undecaprenyl-GlcNAc				pmid	15228543;	;formula	C100H164N12O28P2
chebi:35614				beta-berbine		235.32362	BRLDZKPJJNASGG-QGZVFWFLSA-N	C17H17N	InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/t17-/m1/s1	(R)-5,8,13,13a-tetrahydro-6H-dibenzo[a,g]quinolizine	[H][C@]12Cc3ccccc3CN1CCc1ccccc21	13abeta-berbine		chebi:35611		beilstein	1622047;	;formula	C17H17N
chebi:126253				N-(2-aminophenyl)-4-[[[(2R,3S)-10-[[anilino(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		XHCFGJIATIGRMD-DVIHYUSWSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO	C37H42N6O5	InChI=1S/C37H42N6O5/c1-24-20-43(25(2)23-44)36(46)29-12-9-15-32(41-37(47)39-28-10-5-4-6-11-28)34(29)48-33(24)22-42(3)21-26-16-18-27(19-17-26)35(45)40-31-14-8-7-13-30(31)38/h4-19,24-25,33,44H,20-23,38H2,1-3H3,(H,40,45)(H2,39,41,47)/t24-,25+,33-/m0/s1	650.768		chebi:22702		lincs	LSM-37819;	;formula	C37H42N6O5
chebi:46140				3,4,5-trimethyl-1,3-thiazole		128.21634	InChI=1S/C6H10NS/c1-5-6(2)8-4-7(5)3/h4H,1-3H3/q+1	C6H10NS	3,4,5-trimethyl-1,3-thiazol-3-ium	3,4,5-TRIMETHYL-1,3-THIAZOLE	[H]c1sc(c([n+]1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]	LTPCOIDSGQEHKC-UHFFFAOYSA-N				pdbechem	TMZ;	;formula	C6H10NS
chebi:113917				N-[[(2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		C25H28FN3O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)F)O[C@@H]1CN(C)C(=O)C)[C@H](C)CO	InChI=1S/C25H28FN3O4/c1-16-13-29(17(2)15-30)25(32)22-11-20(6-5-19-7-9-21(26)10-8-19)12-27-24(22)33-23(16)14-28(4)18(3)31/h7-12,16-17,23,30H,13-15H2,1-4H3/t16-,17-,23-/m1/s1	453.507	XVANEVHAXZLZTM-SEPYTNNBSA-N				lincs	LSM-25349;	;formula	C25H28FN3O4
chebi:127946				1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-(4-morpholinyl)ethanone		C1COCCN1CC(=O)N2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@H]2CO)C(=O)C5=CN=CC=C5	InChI=1S/C23H26N4O4/c28-15-20-22-17-5-1-2-6-18(17)26(23(30)16-4-3-7-24-12-16)13-19(22)27(20)21(29)14-25-8-10-31-11-9-25/h1-7,12,19-20,22,28H,8-11,13-15H2/t19-,20-,22+/m1/s1	422.478	ZCKQQEZZHOAJHU-SJBKTWHCSA-N	C23H26N4O4				lincs	LSM-39502;	;formula	C23H26N4O4
chebi:25380				acetylenic fatty acid		alkynic fatty acid	alkynic FA	acetylenic FA	alkynic fatty acids	acetylenic FAs	alkynic FAs	acetylenic fatty acids		chebi:73474	chebi:27208		
chebi:111572				3-(4-fluorophenyl)-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-10-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		613.680	INJMWLLCIWTMDU-MWXNICTNSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)C(=O)NC5=CC=C(C=C5)F)[C@@H](C)CO	C34H36FN5O5	InChI=1S/C34H36FN5O5/c1-21-18-40(22(2)20-41)32(42)27-11-7-13-29(38-33(43)37-28-12-6-9-23-8-4-5-10-26(23)28)31(27)45-30(21)19-39(3)34(44)36-25-16-14-24(35)15-17-25/h4-17,21-22,30,41H,18-20H2,1-3H3,(H,36,44)(H2,37,38,43)/t21-,22-,30+/m0/s1				lincs	LSM-22986;	;formula	C34H36FN5O5
chebi:104939				3-(5-nitro-2-thiophenyl)-1-(1-pyrrolidinyl)-2-propen-1-one		UDSVOHWDGMFOHN-UHFFFAOYSA-N	C1CCN(C1)C(=O)C=CC2=CC=C(S2)[N+](=O)[O-]	252.291	InChI=1S/C11H12N2O3S/c14-10(12-7-1-2-8-12)5-3-9-4-6-11(17-9)13(15)16/h3-6H,1-2,7-8H2	C11H12N2O3S				lincs	LSM-16302;	;formula	C11H12N2O3S
chebi:34468				6-Cyano-7-nitroquinoxaline-2,3-dione		6-Cyano-7-nitroquinoxaline-2,3-dione	[O-][N+](=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1C#N	RPXVIAFEQBNEAX-UHFFFAOYSA-N	InChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15)	CNQX	C9H4N4O4	232.153				cas	115066-14-3;	;lincs	LSM-3184;	;kegg	C13668;	;formula	C9H4N4O4
chebi:69095				edudiol		COc1c(CC=C(C)C)c(O)cc2OC[C@@H]3[C@@H](Oc4cc(O)ccc34)c12	HCBAFFVITJAXJE-YCRPNKLZSA-N	3,9-dihydroxy-1-methoxy-2-prenylpterocarpan	(6aR,11aR)-1-methoxy-2-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol	C21H22O5	354.39640	InChI=1S/C21H22O5/c1-11(2)4-6-14-16(23)9-18-19(20(14)24-3)21-15(10-25-18)13-7-5-12(22)8-17(13)26-21/h4-5,7-9,15,21-23H,6,10H2,1-3H3/t15-,21+/m0/s1		chebi:35618	chebi:26377		reaxys	22194631;	;pmid	22074222	17234222;	;formula	C21H22O5;	;lipid_maps_instance	LMPK12070095
chebi:94890				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO	GQBJBCNAEKUCKM-LZCXECNNSA-N	InChI=1S/C29H34N4O4/c1-20-16-33(21(2)19-34)29(36)24-10-7-11-25(31-28(35)23-12-14-30-15-13-23)27(24)37-26(20)18-32(3)17-22-8-5-4-6-9-22/h4-15,20-21,26,34H,16-19H2,1-3H3,(H,31,35)/t20-,21+,26+/m0/s1	502.606	C29H34N4O4		chebi:25529		lincs	LSM-6109;	;formula	C29H34N4O4
chebi:109761				N-(3-chlorophenyl)-2-[[2-(4-chlorophenyl)-6-oxo-1H-1,3,5-triazin-4-yl]thio]acetamide		C17H12Cl2N4O2S	C1=CC(=CC(=C1)Cl)NC(=O)CSC2=NC(=O)NC(=N2)C3=CC=C(C=C3)Cl	VYNAMHOZGALHLW-UHFFFAOYSA-N	407.275	InChI=1S/C17H12Cl2N4O2S/c18-11-6-4-10(5-7-11)15-21-16(25)23-17(22-15)26-9-14(24)20-13-3-1-2-12(19)8-13/h1-8H,9H2,(H,20,24)(H,21,22,23,25)		chebi:13248		lincs	LSM-21189;	;formula	C17H12Cl2N4O2S
chebi:128429				3-[4-[(1S,5R)-6-(1,3-benzodioxol-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]-N,N-dimethylbenzamide		InChI=1S/C28H29N3O3/c1-30(2)28(32)22-5-3-4-21(13-22)19-7-9-20(10-8-19)27-23-14-29-15-24(27)31(23)16-18-6-11-25-26(12-18)34-17-33-25/h3-13,23-24,27,29H,14-17H2,1-2H3/t23-,24+,27?	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4CC5=CC6=C(C=C5)OCO6	C28H29N3O3	ZNSZAARKAKQDDZ-VKSRLUHHSA-N	455.549				lincs	LSM-39984;	;formula	C28H29N3O3
chebi:105111				N5-(2,4-dichlorophenyl)pyrazolo[3,4-d]pyrimidine-4,5-diamine		C11H8Cl2N6	C1=CC(=C(C=C1Cl)Cl)NN2C=NC3=NN=CC3=C2N	295.128	InChI=1S/C11H8Cl2N6/c12-6-1-2-9(8(13)3-6)18-19-5-15-11-7(10(19)14)4-16-17-11/h1-5,18H,14H2	VKIQLRLSSYMLJD-UHFFFAOYSA-N				lincs	LSM-16474;	;formula	C11H8Cl2N6
chebi:70261				4',3''-di-O-methylapocynin-B		COc1cc(ccc1O)[C@H]1CC(=O)Oc2cc(O)c3C[C@H](O)[C@H](Oc3c12)c1cc(O)c(OC)c(O)c1	496.46280	InChI=1S/C26H24O10/c1-33-20-7-11(3-4-15(20)27)13-9-22(32)35-21-10-16(28)14-8-19(31)24(36-25(14)23(13)21)12-5-17(29)26(34-2)18(30)6-12/h3-7,10,13,19,24,27-31H,8-9H2,1-2H3/t13-,19+,24-/m1/s1	GWDMTADRTCKKKV-ZXWJAXLNSA-N	C26H24O10				pmid	21080642;	;formula	C26H24O10
chebi:98216				(2S,3R,4R)-2-cyano-3-[4-(cyclohexen-1-yl)phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide		CCCNC(=O)N1[C@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO	BSUDBHASFVKNIG-HSALFYBXSA-N	C21H27N3O2	353.459	InChI=1S/C21H27N3O2/c1-2-12-23-21(26)24-18(13-22)20(19(24)14-25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h6,8-11,18-20,25H,2-5,7,12,14H2,1H3,(H,23,26)/t18-,19+,20-/m1/s1				lincs	LSM-9595;	;formula	C21H27N3O2
chebi:107910				1-(4-ethoxyphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea		ZTGKFWXUZVCBAW-UHFFFAOYSA-N	C18H19N3O3S	InChI=1S/C18H19N3O3S/c1-3-24-14-7-4-12(5-8-14)19-18(23)20-13-6-9-16-15(10-13)21(2)17(22)11-25-16/h4-10H,3,11H2,1-2H3,(H2,19,20,23)	357.429	CCOC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)SCC(=O)N3C				lincs	LSM-19287;	;formula	C18H19N3O3S
chebi:15952		chebi:10508	chebi:23540	chebi:14079		dTDP-4-amino-4,6-dideoxy-D-glucose		dTDP-4-amino-4,6-dideoxy-D-glucose	InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11-,12+,13-,15?/m1/s1	C16H27N3O14P2	547.34492	UIVJXHWSIFBBCY-OZZQZGJZSA-N	thymidine 5'-[3-(4-amino-4,6-dideoxy-D-glucopyranosyl) dihydrogen diphosphate]	C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1N				kegg	C04268;	;formula	C16H27N3O14P2
chebi:125575				N'-[3-(2-chloro-10-phenothiazinyl)propyl]butane-1,4-diamine		C1=CC=C2C(=C1)N(C3=C(S2)C=CC(=C3)Cl)CCCNCCCCN	QZUVYCFQTWCVBQ-UHFFFAOYSA-N	C19H24ClN3S	InChI=1S/C19H24ClN3S/c20-15-8-9-19-17(14-15)23(13-5-12-22-11-4-3-10-21)16-6-1-2-7-18(16)24-19/h1-2,6-9,14,22H,3-5,10-13,21H2	361.934				lincs	LSM-37110;	;formula	C19H24ClN3S
chebi:36977				hexagonal graphite		C	hexagonal graphite	graphite	carbon(hP4)		chebi:33418		gmelin	38718;	;formula	C
chebi:57828				D-hamamelose 2(1)-phosphate(2-)		C6H11O9P	RIOZVCDMYGAYCJ-HSUXUTPPSA-L	258.11990	D-hamamelose 2(1)-phosphate dianion	InChI=1S/C6H13O9P/c7-1-4(9)5(10)6(11,2-8)3-15-16(12,13)14/h2,4-5,7,9-11H,1,3H2,(H2,12,13,14)/p-2/t4-,5-,6-/m1/s1	2-C-[(phosphonatooxy)methyl]-D-ribose	[H]C(=O)[C@@](O)(COP([O-])([O-])=O)[C@H](O)[C@H](O)CO				formula	C6H11O9P
chebi:68137				4alpha-hydroxypinoresinol		C20H22O7	REZVXIYYURPOSL-ARALLLCVSA-N	COc1cc(ccc1O)[C@H]1O[C@@H](O)[C@H]2[C@H]1CO[C@H]2c1ccc(O)c(OC)c1	InChI=1S/C20H22O7/c1-24-15-7-10(3-5-13(15)21)18-12-9-26-19(17(12)20(23)27-18)11-4-6-14(22)16(8-11)25-2/h3-8,12,17-23H,9H2,1-2H3/t12-,17+,18-,19+,20-/m1/s1	374.38450	(1R,3S,3aS,6R,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-ol		chebi:25235		pmid	21650157;	;formula	C20H22O7;	;reaxys	6576206
chebi:60974				cyanoamino acid		cyanoamino acids		chebi:83820	chebi:80291		pmid	11575729;	;formula	
chebi:30926		chebi:1618	chebi:20147		3-oxalomalic acid		206.10704	1-hydroxy-3-oxopropane-1,2,3-tricarboxylic acid	3-Oxalomalic acid	YILAUJBAPQXZGM-UHFFFAOYSA-N	1-hydroxy-3-oxo-1,2,3-propanetricarboxylic acid	C6H6O8	InChI=1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)	OC(C(C(O)=O)C(=O)C(O)=O)C(O)=O		chebi:27093		cas	3687-15-8	89304-26-7;	;beilstein	1797015;	;lincs	LSM-5156;	;kegg	C01990;	;formula	C6H6O8
chebi:92118				4-[5-(2-pyridinyl)-1H-pyrazol-4-yl]quinoline		272.305	IBCXZJCWDGCXQT-UHFFFAOYSA-N	InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)	C1=CC=C2C(=C1)C(=CC=N2)C3=C(NN=C3)C4=CC=CC=N4	C17H12N4				lincs	LSM-2120;	;formula	C17H12N4
chebi:91907				4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline		InChI=1S/C19H16BrNO2/c20-15-9-18-17(22-10-23-18)8-14(15)19-13-6-3-5-11(13)12-4-1-2-7-16(12)21-19/h1-5,7-9,11,13,19,21H,6,10H2	370.240	YOLTZIVRJAPVPH-UHFFFAOYSA-N	C1C=CC2C1C(NC3=CC=CC=C23)C4=CC5=C(C=C4Br)OCO5	C19H16BrNO2				lincs	LSM-1843;	;formula	C19H16BrNO2
chebi:113809				N-[(2R,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)C(=O)NC5CCCCC5)[C@H](C)CO	C34H45N5O5	ZSZRFUWYOKUGNE-LWPQGVMLSA-N	603.753	InChI=1S/C34H45N5O5/c1-22-18-39(23(2)21-40)33(42)28-17-26(35-32(41)16-24-19-37(3)29-13-9-8-12-27(24)29)14-15-30(28)44-31(22)20-38(4)34(43)36-25-10-6-5-7-11-25/h8-9,12-15,17,19,22-23,25,31,40H,5-7,10-11,16,18,20-21H2,1-4H3,(H,35,41)(H,36,43)/t22-,23+,31-/m0/s1				lincs	LSM-25241;	;formula	C34H45N5O5
chebi:38572				3,5-xylenol		TUAMRELNJMMDMT-UHFFFAOYSA-N	Cc1cc(C)cc(O)c1	C8H10O	122.16440	3,5-Dmp	3,5-dimethylphenol	Sym-m-xylenol	InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3	1,5-Dimethyl-3-hyperoxybenzene	1,3,5-Xylenol				beilstein	774117;	;cas	108-68-9;	;reaxys	774117;	;formula	C8H10O;	;pmid	8832438	6989805
chebi:129235				(6S,7S,8S)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		326.365	C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=CC=C4F	InChI=1S/C19H19FN2O2/c20-15-4-2-1-3-14(15)12-5-7-13(8-6-12)19-16-9-21-10-18(24)22(16)17(19)11-23/h1-8,16-17,19,21,23H,9-11H2/t16-,17-,19+/m1/s1	C19H19FN2O2	QNQAIUGVNQWQIS-LMMKCTJWSA-N				lincs	LSM-40786;	;formula	C19H19FN2O2
chebi:125188				1-(3-aminophenyl)-4-triazolecarboxylic acid methyl ester		ODJXAOSGBXOSSI-UHFFFAOYSA-N	C10H10N4O2	218.212	InChI=1S/C10H10N4O2/c1-16-10(15)9-6-14(13-12-9)8-4-2-3-7(11)5-8/h2-6H,11H2,1H3	COC(=O)C1=CN(N=N1)C2=CC(=CC=C2)N				lincs	LSM-36654;	;formula	C10H10N4O2
chebi:94123				N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methoxybenzamide		InChI=1S/C17H13F6NO3/c1-27-13-8-2-10(3-9-13)14(25)24-12-6-4-11(5-7-12)15(26,16(18,19)20)17(21,22)23/h2-9,26H,1H3,(H,24,25)	C17H13F6NO3	COC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O	QKKZXYRDUGFEDQ-UHFFFAOYSA-N	393.281		chebi:22702		lincs	LSM-4732;	;formula	C17H13F6NO3
chebi:28463		chebi:22665	chebi:2889		aspidospermine		InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/t18-,20-,21-,22-/m1/s1	[H][C@@]12CC[C@@]3(CC)CCCN4CC[C@]1(c1cccc(OC)c1N2C(C)=O)[C@@]34[H]	(-)-Aspidospermine	1-(17-methoxyaspidospermidin-1-yl)ethanone	1-Acetyl-17-methoxyaspidospermidine	ARQOGCYMPUOVHK-ZHHKINOHSA-N	Aspidospermine	C22H30N2O2	354.48580				cas	466-49-9;	;kegg	C09042;	;formula	C22H30N2O2;	;beilstein	48882;	;reaxys	48882;	;knapsack	C00024452	C00024465;	;pmid	17623291	1206502	7841224	5842754	18098818
chebi:47945				2',3'-dideoxyribonucleoside		2',3'-dideoxyribonucleosides		chebi:23636		
chebi:25299				methyl glucoside		C7H14O6				formula	C7H14O6
chebi:96892				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid propan-2-yl ester		C20H35N5O5	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC(C)C)N=N2)[C@H](C)CO	425.523	FYUBIBUWDYYNKH-JZXOWHBKSA-N	InChI=1S/C20H35N5O5/c1-14(2)30-20(28)23(5)11-18-15(3)9-25(16(4)12-26)19(27)7-6-8-24-10-17(13-29-18)21-22-24/h10,14-16,18,26H,6-9,11-13H2,1-5H3/t15-,16+,18-/m0/s1		chebi:24995		lincs	LSM-8271;	;formula	C20H35N5O5
chebi:118863				1-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-[4-(trifluoromethyl)phenyl]urea		C21H26F3N3O4	C1CCN(CC1)C(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	441.445	WYLNQZCZILOHII-FGTMMUONSA-N	InChI=1S/C21H26F3N3O4/c22-21(23,24)14-4-6-15(7-5-14)25-20(30)26-17-9-8-16(31-18(17)13-28)12-19(29)27-10-2-1-3-11-27/h4-9,16-18,28H,1-3,10-13H2,(H2,25,26,30)/t16-,17+,18-/m1/s1				lincs	LSM-30312;	;formula	C21H26F3N3O4
chebi:97496				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methylpiperazin-1-yl)ethanone		481.607	CC1=CC=CC=C1S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)N4CCN(CC4)C)O	AEYAMMVRWLJFNH-NCYKPQTJSA-N	InChI=1S/C23H35N3O6S/c1-17-5-3-4-6-22(17)33(29,30)26-14-18(27)15-31-16-21-20(26)8-7-19(32-21)13-23(28)25-11-9-24(2)10-12-25/h3-6,18-21,27H,7-16H2,1-2H3/t18-,19-,20-,21+/m1/s1	C23H35N3O6S		chebi:35358		lincs	LSM-8875;	;formula	C23H35N3O6S
chebi:102371				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		428.436	InChI=1S/C22H24N2O7/c1-29-14-5-2-12(3-6-14)23-22(28)24-13-4-7-18-16(8-13)17-9-15(10-20(26)27)30-19(11-25)21(17)31-18/h2-8,15,17,19,21,25H,9-11H2,1H3,(H,26,27)(H2,23,24,28)/t15-,17-,19+,21+/m1/s1	WGYNXZDTDZWEBG-DOSUHQCWSA-N	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)O	C22H24N2O7				lincs	LSM-13722;	;formula	C22H24N2O7
chebi:53077				6-(4-hydroxy-3-nitrobenzamido)hexanoic acid		OC(=O)CCCCCNC(=O)c1ccc(O)c(c1)[N+]([O-])=O	C13H16N2O6	InChI=1S/C13H16N2O6/c16-11-6-5-9(8-10(11)15(20)21)13(19)14-7-3-1-2-4-12(17)18/h5-6,8,16H,1-4,7H2,(H,14,19)(H,17,18)	296.27590	VKAIUEFOZOWBMI-UHFFFAOYSA-N	6-[(4-hydroxy-3-nitrobenzoyl)amino]hexanoic acid		chebi:86421	chebi:51569	chebi:25384		pmid	14500876;	;formula	C13H16N2O6
chebi:100899				1-[(2S,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2-methoxyphenyl)urea		InChI=1S/C22H29N3O6S/c1-30-20-10-6-5-9-18(20)24-22(27)25-19-12-11-16(31-21(19)15-26)13-14-23-32(28,29)17-7-3-2-4-8-17/h2-10,16,19,21,23,26H,11-15H2,1H3,(H2,24,25,27)/t16-,19-,21+/m0/s1	C22H29N3O6S	COC1=CC=CC=C1NC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3	463.549	XDPGLRIFEVLTPI-NBHGPNQESA-N				lincs	LSM-12273;	;formula	C22H29N3O6S
chebi:81653				4,6-Dichloro-3-methylcatechol		Cc1c(Cl)cc(Cl)c(O)c1O	C7H6Cl2O2	193.02700	InChI=1S/C7H6Cl2O2/c1-3-4(8)2-5(9)7(11)6(3)10/h2,10-11H,1H3	WHZYTTYRNXQNQF-UHFFFAOYSA-N				kegg	C18302;	;formula	C7H6Cl2O2
chebi:84857				2-hydroxyhenicosanoic acid		InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(23)24/h20,22H,2-19H2,1H3,(H,23,24)	2-hydroxyhenicosanoic acid	342.55640	C21H42O3	CCCCCCCCCCCCCCCCCCCC(O)C(O)=O	DHCJPXKWDPRJAX-UHFFFAOYSA-N		chebi:10283		reaxys	1795573;	;formula	C21H42O3
chebi:67558				5E-7-oxozeaenol		LL-Z1640-1	COc1cc(O)c2C(=O)O[C@@H](C)C\\C=C\\C(=O)[C@@H](O)[C@@H](O)C\\C=C\\c2c1	(2E,5S,6S,8E,11S)-5,6,15-trihydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(18),2,8,14,16-pentaene-7,13-dione	(3S,5E,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione	C19H22O7	InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3+/t11-,15-,18+/m0/s1	NEQZWEXWOFPKOT-ULSULSEOSA-N	362.37380		chebi:35618	chebi:25106	chebi:35681		pmid	21513293;	;formula	C19H22O7;	;reaxys	5452473
chebi:52179				NIR-4 dye		NIR4	QPGIGKMACFTHAH-UHFFFAOYSA-L	Near infrared 4	827.08000	dipotassium 2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-2-yl]penta-2,4-dien-1-ylidene}-3,3-dimethyl-1-(4-sulfonatobutyl)indoline-5-sulfonate	dipotassium 2-{5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indolium-5-sulfonate	[K+].[K+].[H]C(C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O	Near infrared cromophore 4	C34H40K2N2O11S3	InChI=1S/C34H42N2O11S3.2K/c1-33(2)26-22-24(32(37)38)14-16-28(26)35(18-8-10-20-48(39,40)41)30(33)12-6-5-7-13-31-34(3,4)27-23-25(50(45,46)47)15-17-29(27)36(31)19-9-11-21-49(42,43)44;;/h5-7,12-17,22-23H,8-11,18-21H2,1-4H3,(H3-,37,38,39,40,41,42,43,44,45,46,47);;/q;2*+1/p-2				patent	WO03082988;	;formula	C34H40K2N2O11S3
chebi:97118				2-[(2S,4aS,12aR)-8-[[(3,5-dimethylanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		CC1=CC(=CC(=C1)NC(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@H](CC[C@H](O4)CC(=O)OC)N(C3=O)C)C	481.542	ANPNCKARMDTJMY-RRPUWOKSSA-N	InChI=1S/C26H31N3O6/c1-15-9-16(2)11-18(10-15)28-26(32)27-17-5-8-22-20(12-17)25(31)29(3)21-7-6-19(13-24(30)33-4)35-23(21)14-34-22/h5,8-12,19,21,23H,6-7,13-14H2,1-4H3,(H2,27,28,32)/t19-,21-,23-/m0/s1	C26H31N3O6				lincs	LSM-8497;	;formula	C26H31N3O6
chebi:63045				lithium acetate		anhydrous lithium acetate	AcOLi	LiOAc	lithium ethanoate	lithium acetate	CH3COOLi	InChI=1S/C2H4O2.Li/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1	lithium acetate (anh.)	XIXADJRWDQXREU-UHFFFAOYSA-M	acetic acid lithium salt	acetic acid, lithium salt	lithium acetate (anhydrous)	[Li+].CC([O-])=O	Quilonorm	65.98500	CH3CO2Li	C2H3LiO2				wikipedia	Lithium_acetate;	;kegg	D08134;	;formula	C2H3LiO2;	;cas	546-89-4;	;pmid	15256819	21562715;	;reaxys	3564320
chebi:62052				alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-NHAc		InChI=1S/C20H35NO16/c1-5(25)21-18-13(30)12(29)16(8(4-24)33-18)36-20-15(32)17(10(27)7(3-23)35-20)37-19-14(31)11(28)9(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9+,10+,11+,12-,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1	C20H35NO16	JWDHUCVHZRWBKR-IGXBOIGJSA-N	alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-N-acetyl-beta-D-glucopyranosylamine	alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-NHAc	545.48900	CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O				kegg	G00304;	;pmid	12151204;	;formula	C20H35NO16;	;reaxys	8377313
chebi:92394				4-(4-morpholinyl)-N-phenyl-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine		InChI=1S/C17H22N6O/c1-2-6-14(7-3-1)18-15-19-16(22-8-4-5-9-22)21-17(20-15)23-10-12-24-13-11-23/h1-3,6-7H,4-5,8-13H2,(H,18,19,20,21)	C17H22N6O	HOTPJJJHRXWYFY-UHFFFAOYSA-N	326.397	C1CCN(C1)C2=NC(=NC(=N2)NC3=CC=CC=C3)N4CCOCC4		chebi:23665		lincs	LSM-2488;	;formula	C17H22N6O
chebi:32604				L-isoleucinate		L-isoleucinate	AGPKZVBTJJNPAG-WHFBIAKZSA-M	L-isoleucine anion	C6H12NO2	CC[C@H](C)[C@H](N)C([O-])=O	(2S,3S)-2-amino-3-methylpentanoate	130.16502	InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1		chebi:59814	chebi:32612		beilstein	4660432;	;gmelin	1064207;	;reaxys	4660432;	;formula	C6H12NO2
chebi:133729				epiandrosterone sulfate(1-)		InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/p-1/t12-,13-,14-,15-,16-,18-,19-/m0/s1	17-oxo-5alpha-androstan-3beta-yl sulfate	epiandrosterone sulfate anion	(3beta,5alpha)-17-oxoandrostan-3-yl sulfate	ZMITXKRGXGRMKS-LUJOEAJASA-M	C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4(C(CC[C@@]24[H])=O)C)[H])[H]	369.497	C19H29O5S		chebi:59696		formula	C19H29O5S
chebi:87355				alizarin blue		JROURLWMOZCGJV-UHFFFAOYSA-N	C.I. 67410	C17H9NO4	5,6-dihydroxynaphtho[2,3-f]quinoline-7,12-dione	alizarin blue R	Oc1c(O)c2ncccc2c2C(=O)c3ccccc3C(=O)c12	291.25770	InChI=1S/C17H9NO4/c19-14-8-4-1-2-5-9(8)15(20)12-11(14)10-6-3-7-18-13(10)17(22)16(12)21/h1-7,21-22H		chebi:25830		cas	568-02-5;	;reaxys	275972;	;formula	C17H9NO4
chebi:129336				N-[(3R,9S,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		InChI=1S/C32H43ClF3N3O7S/c1-21-18-39(22(2)20-40)31(42)27-17-25(37-30(41)14-15-32(34,35)36)10-13-28(27)46-23(3)7-5-6-16-45-29(21)19-38(4)47(43,44)26-11-8-24(33)9-12-26/h8-13,17,21-23,29,40H,5-7,14-16,18-20H2,1-4H3,(H,37,41)/t21-,22-,23+,29+/m0/s1	FBZKDZRIIZOXOE-UJUOIFIWSA-N	706.215	C32H43ClF3N3O7S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl		chebi:24995		lincs	LSM-40887;	;formula	C32H43ClF3N3O7S
chebi:107826				2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c][1]benzopyran-1-yl)oxy]acetic acid propan-2-yl ester		BEDXARYXRBYZRP-UHFFFAOYSA-N	330.376	CC1=CC2=C(C3=C(CCCC3)C(=O)O2)C(=C1)OCC(=O)OC(C)C	C19H22O5	InChI=1S/C19H22O5/c1-11(2)23-17(20)10-22-15-8-12(3)9-16-18(15)13-6-4-5-7-14(13)19(21)24-16/h8-9,11H,4-7,10H2,1-3H3				lincs	LSM-19203;	;formula	C19H22O5
chebi:65345				PX-866		QIUASFSNWYMDFS-NILGECQDSA-N	InChI=1S/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3/b17-14+/t18-,19+,21+,28-,29-/m0/s1	525.59010	(1E,4S,4aR,5R,6aS,9aR)-1-{[di(prop-2-en-1-yl)amino]methylidene}-11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,7,10-trioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h]isochromen-5-yl acetate	[H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)C(O)=C2\\C(=C/N(CC=C)CC=C)C(=O)O[C@H](COC)[C@]12C	C29H35NO8		chebi:18946	chebi:47622		reaxys	12534000;	;formula	C29H35NO8
chebi:64743		chebi:65093		2-monolysocardiolipin(2-)		MLCL	2-MLCL	O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	monolysocardiolipin(2-)	1'-[1,2-diacyl-sn-glycero-3-phospho],3'-[1-acyl-sn-glycero-3-phospho]-glycerol	2-monolysocardiolipin	C12H17O16P2R3		chebi:76529		pmid	19416660;	;formula	C12H17O16P2R3
chebi:125826				N-[(2S,3S)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		BNEDOCMZXPXXCZ-VFCRVFHLSA-N	InChI=1S/C26H34F3N5O6/c1-14-11-34(15(2)13-35)24(37)19-10-18(30-22(36)8-9-26(27,28)29)6-7-20(19)39-21(14)12-33(5)25(38)31-23-16(3)32-40-17(23)4/h6-7,10,14-15,21,35H,8-9,11-13H2,1-5H3,(H,30,36)(H,31,38)/t14-,15-,21+/m0/s1	569.574	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@@H](C)CO	C26H34F3N5O6				lincs	LSM-37394;	;formula	C26H34F3N5O6
chebi:123883				1-cyclohexyl-3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C24H38N4O4	446.584	UULCDSMPFJBLQO-JKSBSHDWSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CNC)[C@H](C)CO	InChI=1S/C24H38N4O4/c1-16-14-28(17(2)15-29)23(30)12-18-11-20(9-10-21(18)32-22(16)13-25-3)27-24(31)26-19-7-5-4-6-8-19/h9-11,16-17,19,22,25,29H,4-8,12-15H2,1-3H3,(H2,26,27,31)/t16-,17+,22-/m0/s1		chebi:35618		lincs	LSM-35325;	;formula	C24H38N4O4
chebi:73087				dihydrourocanic acid		Imidazolylpropionic acid	3-(1H-imidazol-4-yl)propionic acid	3-(1H-imidazol-4-yl)propanoic acid	140.13990	3-(Imidazol-4-yl)propionic acid	deaminohistidine	ZCKYOWGFRHAZIQ-UHFFFAOYSA-N	1H-Imidazole-4-propanoic acid	3-(imidazol-4-yl)propanoic acid	C6H8N2O2	4-imidazolylpropanoic acid	OC(=O)CCc1c[nH]cn1	4-imidazolylpropionic acid	InChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)		chebi:38307		hmdb	HMDB02271;	;formula	C6H8N2O2;	;cas	1074-59-5;	;metacyc	CPD-15171;	;pmid	2547218	23078170;	;reaxys	4925
chebi:46272		chebi:46270	chebi:37851		cyclo-tetravanadate(4-)		395.75880	InChI=1S/12O.4V/q;;;;;;;;4*-1;;;;	CYCLO-TETRAMETAVANADATE	[O-][V]1(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O1	O12V4	ACTPEXQBEHJTBO-UHFFFAOYSA-N	cyclo-tetra-mu-oxido-tetrakis(dioxidovanadate)(V)	cyclo-tetra-mu-oxido-tetrakis(dioxidovanadate)(4-)				drugbank	DB02147;	;pdbechem	V4O;	;gmelin	4584;	;formula	O12V4	395.75880
chebi:89089				PG(16:0/22:5(7Z,10Z,13Z,16Z,19Z))		GPG(16:0/22:5n3)	797.052	PG(16:0/22:5)	Phosphatidylglycerol(16:0/22:5n3)	GPG(38:5)	C44H77O10P	Phosphatidylglycerol(16:0/22:5)	InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,41-42,45-46H,3-4,6,8-10,12,14-16,19,22-23,25,27-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,18-17-,21-20-,26-24-/t41-,42+/m0/s1	1-Palmitoyl-2-docosapentaenoyl-sn-glycero-3-phosphoglycerol	PG(16:0/22:5w3)	1-Hexadecanoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	GPG(16:0/22:5)	Phosphatidylglycerol(38:5)	Phosphatidylglycerol(16:0/22:5w3)	GPG(16:0/22:5w3)	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-(hexadecanoyloxy)propoxy]phosphinic acid	AUXSCXICKMGRJE-SAQQATFDSA-N	PG(38:5)	PG(16:0/22:5n3)		chebi:17517		hmdb	HMDB10583;	;pmid	20671299;	;formula	C44H77O10P
chebi:49130				2-deoxy-2-((18)F)fluoro-D-glucopyranose		ZCXUVYAZINUVJD-GLCXRVCCSA-N	181.14948	InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6?/m1/s1/i7-1	2-deoxy-2-((18)F)fluoro-D-glucopyranose	[H][C@]1([18F])C(O)O[C@H](CO)[C@@H](O)[C@@H]1O	C6H11FO5		chebi:49126	chebi:49134		beilstein	8319511	2047723;	;formula	C6H11FO5
chebi:84662				triacylglycerol 50:2		triacylglycerol(50:2)	TG(50:2)	TAG 50:2	C53H98O6	[*]C(=O)OCC(COC([*])=O)OC([*])=O	830.7363		chebi:17855		formula	C53H98O6
chebi:79905				3beta,17-Dihydroxy-5alpha-pregnane-11,20-dione 3-acetate		390.51310	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC(=O)[C@H]23)C1	RSBZZVJLNTXCGU-FEQOUAIHSA-N	C23H34O5	InChI=1S/C23H34O5/c1-13(24)23(27)10-8-18-17-6-5-15-11-16(28-14(2)25)7-9-21(15,3)20(17)19(26)12-22(18,23)4/h15-18,20,27H,5-12H2,1-4H3/t15-,16-,17-,18-,20+,21-,22-,23-/m0/s1				kegg	C15404;	;formula	C23H34O5
chebi:29136				pyridine N-oxide		PY N-oxide	[O-][n+]1ccccc1	InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H	pyridine 1-oxide	pyridine oxide	pyridine-1-oxide	ILVXOBCQQYKLDS-UHFFFAOYSA-N	pyridine-N-oxide	C5H5NO	95.09930				wikipedia	Pyridine-N-oxide;	;cas	694-59-7;	;formula	C5H5NO;	;beilstein	105257;	;reaxys	105257;	;metacyc	CPD0-2087;	;pmid	7113255	7389753
chebi:28129		chebi:8192		all-trans-phytofluene		542.92028	all-trans-phytofluene	(12E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene	OVSVTCFNLSGAMM-OUOOUFEBSA-N	Phytofluene	7,8,11,12,7',8'-hexahydro-psi,psi-carotene	C40H62	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	7,7',8,8',11,12-hexahydro-psi,psi-carotene	InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+		chebi:26120		pmid	22622065	23411252	1396714;	;beilstein	1730155;	;kegg	C05414;	;hmdb	HMDB02272;	;formula	C40H62;	;cas	540-05-6;	;reaxys	1730155;	;metacyc	CPD-7408
chebi:102397				LSM-13748		InChI=1S/C29H35N3O5/c1-31-19-26-25(35-3)13-12-23(37-26)14-15-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23+,25+,26+/m0/s1	CN1C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	DIIJYNJFSHJSFY-BKJQLSFMSA-N	505.606	C29H35N3O5		chebi:24995		lincs	LSM-13748;	;formula	C29H35N3O5
chebi:88167				N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide		beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	[C@H]([C@@H](*)O)(NC(=O)*)CO[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O[C@@H]3[C@@H]([C@@H](O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O)[C@H]([C@@H](CO)O3)O)O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO	beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	806.719	C30H50N2O23R2		chebi:23075		formula	C30H50N2O23R2
chebi:72516				sphingomyelin 34:4		SM 34:4	C39H73N2O6P	SM(34:4)	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	sphingomyelin(34:4)	696.5205907999999		chebi:64583		formula	C39H73N2O6P
chebi:120948				N-(4-anilinophenyl)cyclopropanecarboxamide		C16H16N2O	C1CC1C(=O)NC2=CC=C(C=C2)NC3=CC=CC=C3	252.312	MWPWBJOBJRJKKU-UHFFFAOYSA-N	InChI=1S/C16H16N2O/c19-16(12-6-7-12)18-15-10-8-14(9-11-15)17-13-4-2-1-3-5-13/h1-5,8-12,17H,6-7H2,(H,18,19)		chebi:13248		lincs	LSM-32391;	;formula	C16H16N2O
chebi:91592				acetic acid (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) ester		InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3	C20H26O3	314.419	CC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C	QAHOQNJVHDHYRN-UHFFFAOYSA-N				lincs	LSM-1398;	;formula	C20H26O3
chebi:28392		chebi:20355	chebi:1819		4-Dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline		4-Dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline	Cc1c2C[C@H]3C(=O)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)ccc(Cl)c12	431.781	4-Oxoanhydrochlortetracycline	QVXDDJGWOXLKSL-JKNYTWMOSA-N	4-dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline	4-Ketoanhydro-7-chlorotetracycline	InChI=1S/C20H14ClNO8/c1-5-6-4-7-14(24)16(26)13(19(22)29)18(28)20(7,30)17(27)11(6)15(25)12-9(23)3-2-8(21)10(5)12/h2-3,7,23,25-26,30H,4H2,1H3,(H2,22,29)/t7-,20-/m0/s1	C20H14ClNO8				kegg	C06626;	;formula	C20H14ClNO8
chebi:76534				(11Z,14Z)-icosadienoyl-CoA		(11Z,14Z)-eicosadienoyl-coenzyme A	YCKYOUVXZZJCIU-YGYQDCEASA-N	CCCCC\\C=C/C\\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1058.01700	C41H70N7O17P3S	InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,28-30,34-36,40,51-52H,4-7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1	(11Z,14Z)-icosadienoyl-coenzyme A	CoA(20:2(11Z,14Z))	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(11Z,14Z)-icosa-11,14-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(11Z,14Z)-eicosadienoyl-CoA		chebi:33184	chebi:51006		kegg	C16180;	;formula	C41H70N7O17P3S;	;lipid_maps_instance	LMFA07050036
chebi:90988				3-deoxy-D-glycero-beta-D-galacto-nonulosonate		InChI=1S/C9H16O9/c10-2-4(12)6(14)7-5(13)3(11)1-9(17,18-7)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/p-1/t3-,4+,5+,6+,7+,9-/m0/s1	beta-KDN(1-)	3-deoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate	O1[C@@]([C@@H]([C@@H](CO)O)O)([C@H](O)[C@@H](O)C[C@]1(C([O-])=O)O)[H]	CLRLHXKNIYJWAW-YOQZMRDMSA-M	267.210	C9H15O9	3-deoxy-D-glycero-D-galacto-nononate	deamino-beta-neuraminate		chebi:35757	chebi:33721		metacyc	CPD-10734;	;formula	C9H15O9;	;pmid	18986982	18804026
chebi:16813		chebi:53575	chebi:24139	chebi:5251	chebi:14286		galactitol		C6H14O6	FBPFZTCFMRRESA-GUCUJZIJSA-N	(2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol	Dulcose	Dulcitol	meso-galactitol	L-galactitol	OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	Melampyrit	D-galactitol	D-Dulcitol	Euonymit	182.17180	InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-	Melampyrin	Galactitol	galactitol		chebi:24583		wikipedia	Galactitol;	;beilstein	1721903;	;kegg	C01697;	;hmdb	HMDB00107;	;formula	C6H14O6;	;gmelin	83163;	;cas	608-66-2;	;pmid	23830453	16901854	16664750	22155165	21501963	22654107	22628202	17979222	17336832;	;knapsack	C00001160;	;reaxys	1721903
chebi:63871				N-(3-\{[(N-\{2-[(beta-Ala-Leu-Ala)NH]ethyl\}-Trp)amino]methyl\}benzoyl)-Leu-Thr-Val		949.14630	N-(3-{[(N-{2-[(beta-alanylleucylalanyl)amino]ethyl}tryptophyl)amino]methyl}benzoyl)leucylthreonylvaline	N-(3-{[(N-{2-[(beta-alanyl-L-leucyl-L-alanyl)amino]ethyl}-L-tryptophyl)amino]methyl}benzoyl)-L-leucyl-L-threonyl-L-valine	UXPAANVOZHSFOS-IUSUHJFCSA-N	InChI=1S/C48H72N10O10/c1-26(2)20-37(55-39(60)16-17-49)45(64)54-29(7)42(61)51-19-18-50-36(23-33-25-52-35-15-10-9-14-34(33)35)44(63)53-24-31-12-11-13-32(22-31)43(62)56-38(21-27(3)4)46(65)58-41(30(8)59)47(66)57-40(28(5)6)48(67)68/h9-15,22,25-30,36-38,40-41,50,52,59H,16-21,23-24,49H2,1-8H3,(H,51,61)(H,53,63)(H,54,64)(H,55,60)(H,56,62)(H,57,66)(H,58,65)(H,67,68)/t29-,30+,36-,37-,38-,40-,41-/m0/s1	CC(C)C[C@H](NC(=O)CCN)C(=O)N[C@@H](C)C(=O)NCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O	C48H72N10O10	betaALAG(PsiCH2NH)W-(3-aminomethylbenzoic acid)-LTV		chebi:25676		pdbechem	303E;	;pmid	20806940;	;formula	C48H72N10O10
chebi:12071				5,10-methylenetetrahydrofolate(2-)		QYNUQALWYRSVHF-ABLWVSNPSA-L	InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-2/t12?,13-/m0/s1	N-{4-[3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamate	455.42432	Nc1nc2NCC3CN(CN3c2c(=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O	C20H21N7O6	5,10-methylenetetrahydrofolate		chebi:28965	chebi:67016		formula	C20H21N7O6
chebi:101344				N-[(2R,4aR,12aS)-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclohexanecarboxamide		CEZHWMAQWNYMAY-AVPJRLCVSA-N	537.623	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCCCC4)CC(=O)NCC5=CC=CC=C5F	InChI=1S/C30H36FN3O5/c1-34-25-13-12-22(16-28(35)32-17-20-9-5-6-10-24(20)31)39-27(25)18-38-26-14-11-21(15-23(26)30(34)37)33-29(36)19-7-3-2-4-8-19/h5-6,9-11,14-15,19,22,25,27H,2-4,7-8,12-13,16-18H2,1H3,(H,32,35)(H,33,36)/t22-,25-,27-/m1/s1	C30H36FN3O5				lincs	LSM-12709;	;formula	C30H36FN3O5
chebi:106565				N-[(4R,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		OXVANDDYVOZFBN-FHAGJXEFSA-N	C28H38N4O5	510.626	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	InChI=1S/C28H38N4O5/c1-19-15-32(26(33)17-30(3)4)20(2)18-37-24-13-12-22(29-27(34)21-10-8-7-9-11-21)14-23(24)28(35)31(5)16-25(19)36-6/h7-14,19-20,25H,15-18H2,1-6H3,(H,29,34)/t19-,20-,25+/m1/s1		chebi:24995		lincs	LSM-17923;	;formula	C28H38N4O5
chebi:76673				(2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosaheptaenoyl-CoA		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C47H72N7O17P3S	ZMHVUCWDQCOLOQ-MPZIDFMYSA-N	1132.09800	(2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosaheptaenoyl-coenzyme A	InChI=1S/C47H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,26-27,34-36,40-42,46,57-58H,4,7,10,13,16,19,22-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,27-26+/t36-,40-,41-,42+,46-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-2,8,11,14,17,20,23-heptaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:61910	chebi:51006		formula	C47H72N7O17P3S
chebi:94231				2-[[5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]thio]-1-(4-phenyl-1-piperazinyl)ethanone		InChI=1S/C25H31N5O2S/c1-4-30-22(17-32-24-19(2)9-8-10-20(24)3)26-27-25(30)33-18-23(31)29-15-13-28(14-16-29)21-11-6-5-7-12-21/h5-12H,4,13-18H2,1-3H3	465.613	JNIASVBBJIIZMX-UHFFFAOYSA-N	C25H31N5O2S	CCN1C(=NN=C1SCC(=O)N2CCN(CC2)C3=CC=CC=C3)COC4=C(C=CC=C4C)C				lincs	LSM-4854;	;formula	C25H31N5O2S
chebi:39130				strontium ion		Sr	strontium ion	strontium ions				formula	Sr
chebi:100465				(2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-6-oxo-1-(2-phenylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		407.506	TURNTDXZFQQILD-PJIZGREPSA-N	C1CC(C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@H]3N2CCC5=CC=CC=C5)CO	InChI=1S/C24H29N3O3/c28-15-19-18-14-27-20(10-5-11-21(27)29)22(18)26(13-12-16-6-2-1-3-7-16)23(19)24(30)25-17-8-4-9-17/h1-3,5-7,10-11,17-19,22-23,28H,4,8-9,12-15H2,(H,25,30)/t18-,19-,22+,23-/m1/s1	C24H29N3O3		chebi:22475		lincs	LSM-11839;	;formula	C24H29N3O3
chebi:270				(Ac)2-L-Lys-D-Ala-D-Ala		C16H28N4O6	372.417	VIHGYLJIMMKSBR-BREBYQMCSA-N	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(O)=O	(Ac)2-L-lysyl-D-alanyl-D-alanine	(Ac)2-L-Lys-D-Ala-D-Ala	InChI=1S/C16H28N4O6/c1-9(14(23)19-10(2)16(25)26)18-15(24)13(20-12(4)22)7-5-6-8-17-11(3)21/h9-10,13H,5-8H2,1-4H3,(H,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26)/t9-,10-,13+/m1/s1		chebi:16670		kegg	C03326;	;formula	C16H28N4O6
chebi:104070				carbamimidothioic acid (5-bromo-2-propoxyphenyl)methyl ester		CCCOC1=C(C=C(C=C1)Br)CSC(=N)N	C11H15BrN2OS	InChI=1S/C11H15BrN2OS/c1-2-5-15-10-4-3-9(12)6-8(10)7-16-11(13)14/h3-4,6H,2,5,7H2,1H3,(H3,13,14)	303.220	RNTOYPHAKLFIHA-UHFFFAOYSA-N		chebi:35618		lincs	LSM-15428;	;formula	C11H15BrN2OS
chebi:113795				1-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea		C35H38N4O6	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)CC5=CC6=C(C=C5)OCO6)[C@@H](C)CO	610.701	InChI=1S/C35H38N4O6/c1-22-17-39(23(2)20-40)34(41)28-16-26(36-35(42)37-29-10-6-8-25-7-4-5-9-27(25)29)12-14-30(28)45-33(22)19-38(3)18-24-11-13-31-32(15-24)44-21-43-31/h4-16,22-23,33,40H,17-21H2,1-3H3,(H2,36,37,42)/t22-,23-,33-/m0/s1	MDVGURPVGABTFV-BHWLZUDQSA-N				lincs	LSM-25227;	;formula	C35H38N4O6
chebi:66767				Pochonin G		InChI=1S/C18H17ClO6/c1-8-4-14-15(25-14)6-10-3-2-9(24-10)5-11-16(18(22)23-8)12(20)7-13(21)17(11)19/h2-3,7-8,14-15,20-21H,4-6H2,1H3/t8-,14-,15-/m1/s1	CFVKDYMHTACQOE-KBOAJJQZSA-N	[H][C@@]12C[C@@H](C)OC(=O)c3c(O)cc(O)c(Cl)c3Cc3ccc(C[C@@]1([H])O2)o3	364.77700	C18H17ClO6		chebi:25106		formula	C18H17ClO6
chebi:120767				2,4-dithiophen-2-ylthiazole		C1=CSC(=C1)C2=CSC(=N2)C3=CC=CS3	QZVGIRSOKOZOLV-UHFFFAOYSA-N	C11H7NS3	InChI=1S/C11H7NS3/c1-3-9(13-5-1)8-7-15-11(12-8)10-4-2-6-14-10/h1-7H	249.379				lincs	LSM-32209;	;formula	C11H7NS3
chebi:101328				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=NC=CN=C3	C24H31N5O5	469.534	PQYPJTAQDSWLTB-PONJGIIJSA-N	InChI=1S/C24H31N5O5/c1-15-12-29(24(32)20-11-25-8-9-26-20)16(2)14-34-21-7-6-18(27-17(3)30)10-19(21)23(31)28(4)13-22(15)33-5/h6-11,15-16,22H,12-14H2,1-5H3,(H,27,30)/t15-,16-,22+/m0/s1		chebi:24995		lincs	LSM-12694;	;formula	C24H31N5O5
chebi:71191				3-oxocyclopentanecarboxylate		RDSNBKRWKBMPOP-UHFFFAOYSA-M	127.11800	3-oxocyclopentanecarboxylate	[O-]C(=O)C1CCC(=O)C1	3-ketocyclopentanecarboxylate	InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)/p-1	C6H7O3		chebi:35974		formula	C6H7O3
chebi:61547				3-\{[1-(4-chlorophenylsulfonyl)oxy]ethyl\}-5,5-dimethyldihydro-2(3H)-furanone		332.80000	QBPUSATZGKKPMW-UHFFFAOYSA-N	C14H17ClO5S	1-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl 4-chlorobenzenesulfonate	InChI=1S/C14H17ClO5S/c1-9(12-8-14(2,3)19-13(12)16)20-21(17,18)11-6-4-10(15)5-7-11/h4-7,9,12H,8H2,1-3H3	3-{[1-(4-chlorophenylsulfonyl)oxy]ethyl}-5,5-dimethylbutyrolactone	CC(OS(=O)(=O)c1ccc(Cl)cc1)C1CC(C)(C)OC1=O		chebi:38094	chebi:22950		pmid	8075360;	;formula	C14H17ClO5S
chebi:75633				procyanidin B1		EC-(4b,8)-C	Endotelon	Proanthocyanidin B1	XFZJEEAOWLFHDH-UKWJTHFESA-N	Epicatechin(4beta->8)catechin	O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	Procyanidin dimer B1	Epicatechin-(4beta->8)-ent-epicatechin	C30H26O12	InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1	578.52020	(2R,2'R,3R,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol				wikipedia	Procyanidin_B1;	;kegg	C10221;	;hmdb	HMDB29754;	;formula	C30H26O12;	;lipid_maps_instance	LMPK12030001;	;cas	82262-99-5;	;pmid	22473647	23993614	22227333	21405989	24250715;	;knapsack	C00002917;	;reaxys	1339969
chebi:105393				2-cyano-N-(3-methoxypropyl)-2-[3-(1-pyrrolidinyl)-2-quinoxalinyl]acetamide		COCCCNC(=O)C(C#N)C1=NC2=CC=CC=C2N=C1N3CCCC3	PMOODWWXPZUASR-UHFFFAOYSA-N	353.419	C19H23N5O2	InChI=1S/C19H23N5O2/c1-26-12-6-9-21-19(25)14(13-20)17-18(24-10-4-5-11-24)23-16-8-3-2-7-15(16)22-17/h2-3,7-8,14H,4-6,9-12H2,1H3,(H,21,25)				lincs	LSM-16756;	;formula	C19H23N5O2
chebi:69879				ajuganipponin A		SJNMHXILDVKBPL-BEEMTZEWSA-N	590.65860	C\\C=C(/C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]21CO1)OC(C)=O)C1=CC(=O)OC1	InChI=1S/C31H42O11/c1-8-17(2)28(36)42-24(22-12-26(35)37-14-22)13-29(7)18(3)11-25(41-21(6)34)31(16-38-19(4)32)27(29)23(40-20(5)33)9-10-30(31)15-39-30/h8,12,18,23-25,27H,9-11,13-16H2,1-7H3/b17-8+/t18-,23-,24+,25+,27-,29+,30+,31-/m1/s1	(1S)-2-{(1R,4R,4aR,5S,6R,8S,8aR)-4,8-bis(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl}-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2E)-2-methylbut-2-enoate	C31H42O11		chebi:47622	chebi:133131	chebi:50523	chebi:51702	chebi:49193		pmid	21682262;	;formula	C31H42O11;	;reaxys	21728543
chebi:105121				6-amino-3-(3-methoxyphenyl)-4-(3-thiophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile		NQRGIICELSOXOP-UHFFFAOYSA-N	350.396	C18H14N4O2S	InChI=1S/C18H14N4O2S/c1-23-12-4-2-3-10(7-12)16-15-14(11-5-6-25-9-11)13(8-19)17(20)24-18(15)22-21-16/h2-7,9,14H,20H2,1H3,(H,21,22)	COC1=CC=CC(=C1)C2=C3C(C(=C(OC3=NN2)N)C#N)C4=CSC=C4				lincs	LSM-16484;	;formula	C18H14N4O2S
chebi:47796				(S)-dihydrocamalexic acid		246.28608	C12H10N2O2S	InChI=1S/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/t10-/m1/s1	[H]n1cc(C2=N[C@H](CS2)C(O)=O)c2ccccc12	GTTVJFCVXYCPHB-SNVBAGLBSA-N	(4S)-2-(1H-indol-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid		chebi:47794		pmid	16766671;	;formula	C12H10N2O2S
chebi:126376				cyclobutyl-[(1R)-1-(hydroxymethyl)-7-methoxy-1'-[oxo(2-pyridinyl)methyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)C(=O)C5=CC=CC=N5)C(=O)C6CCC6)CO	InChI=1S/C26H28N4O4/c1-34-17-8-9-18-20(11-17)28-23-21(12-31)30(24(32)16-5-4-6-16)15-26(22(18)23)13-29(14-26)25(33)19-7-2-3-10-27-19/h2-3,7-11,16,21,28,31H,4-6,12-15H2,1H3/t21-/m0/s1	DNTRTSDMDMDTCA-NRFANRHFSA-N	460.526	C26H28N4O4				lincs	LSM-37941;	;formula	C26H28N4O4
chebi:123381				2,3-dichloro-4-methoxy-N-(3-methoxypropyl)benzenesulfonamide		328.213	C11H15Cl2NO4S	InChI=1S/C11H15Cl2NO4S/c1-17-7-3-6-14-19(15,16)9-5-4-8(18-2)10(12)11(9)13/h4-5,14H,3,6-7H2,1-2H3	BSDWKDDXEHRSJN-UHFFFAOYSA-N	COCCCNS(=O)(=O)C1=C(C(=C(C=C1)OC)Cl)Cl		chebi:35358		lincs	LSM-34823;	;formula	C11H15Cl2NO4S
chebi:100989				N-[(5R,6R,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		InChI=1S/C28H41N3O5/c1-18-15-31(26(32)13-20-9-10-20)19(2)17-36-24-14-22(29-27(33)21-7-5-6-8-21)11-12-23(24)28(34)30(3)16-25(18)35-4/h11-12,14,18-21,25H,5-10,13,15-17H2,1-4H3,(H,29,33)/t18-,19-,25+/m1/s1	MFGGAADVNSTJDM-RRQZXNHTSA-N	C28H41N3O5	499.643	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4		chebi:24995		lincs	LSM-12362;	;formula	C28H41N3O5
chebi:128890				N-[(2R,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide		CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@@H](O4)CC(=O)N[C@H](C)C5=CC=CC=C5)N(C3=O)C	InChI=1S/C29H32N4O6/c1-17-13-23(32-39-17)28(35)31-20-9-12-25-22(14-20)29(36)33(3)24-11-10-21(38-26(24)16-37-25)15-27(34)30-18(2)19-7-5-4-6-8-19/h4-9,12-14,18,21,24,26H,10-11,15-16H2,1-3H3,(H,30,34)(H,31,35)/t18-,21-,24-,26+/m1/s1	532.589	QPXCRYPJEFDDNY-LBEYQYMASA-N	C29H32N4O6				lincs	LSM-40442;	;formula	C29H32N4O6
chebi:126188				N-[[(3S,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		HICHWNNNCJDVID-FSDPBTBWSA-N	InChI=1S/C32H43ClF3N3O7S/c1-21-18-39(22(2)20-40)31(42)27-17-25(37-47(43,44)26-11-8-24(33)9-12-26)10-13-28(27)46-23(3)7-5-6-16-45-29(21)19-38(4)30(41)14-15-32(34,35)36/h8-13,17,21-23,29,37,40H,5-7,14-16,18-20H2,1-4H3/t21-,22-,23-,29+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	706.215	C32H43ClF3N3O7S		chebi:24995		lincs	LSM-37755;	;formula	C32H43ClF3N3O7S
chebi:3356				Canin		C[C@@]12O[C@@H]1[C@@H]1O[C@]11[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC[C@@]1(C)O	InChI=1S/C15H18O5/c1-6-7-4-5-13(2,17)15-9(8(7)18-12(6)16)14(3)10(19-14)11(15)20-15/h7-11,17H,1,4-5H2,2-3H3/t7-,8-,9-,10+,11-,13+,14-,15+/m0/s1	C15H18O5	278.301	Canin	KXLUWEYBZBGJRZ-POEOZHCLSA-N		chebi:37667		cas	24959-84-0;	;kegg	C09354;	;knapsack	C00000238;	;formula	C15H18O5
chebi:110684				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C28H38N4O5/c1-6-8-26(33)30-22-10-11-23-24(14-22)37-18-20(3)32(27(34)13-21-9-7-12-29-15-21)16-19(2)25(36-5)17-31(4)28(23)35/h7,9-12,14-15,19-20,25H,6,8,13,16-18H2,1-5H3,(H,30,33)/t19-,20-,25-/m1/s1	C28H38N4O5	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)CC3=CN=CC=C3)C)OC)C	510.626	UZEGMUHNMBZQHX-UMEGOILYSA-N		chebi:24995		lincs	LSM-22129;	;formula	C28H38N4O5
chebi:128077				LSM-39633		339.475	CC=CC1=CC=C(C=C1)C2[C@H]3CNC[C@@H]2N3C(=O)NC4CCCCC4	InChI=1S/C21H29N3O/c1-2-6-15-9-11-16(12-10-15)20-18-13-22-14-19(20)24(18)21(25)23-17-7-4-3-5-8-17/h2,6,9-12,17-20,22H,3-5,7-8,13-14H2,1H3,(H,23,25)/t18-,19+,20?	C21H29N3O	AZZLMUIKRHLIRX-YOFSQIOKSA-N				lincs	LSM-39633;	;formula	C21H29N3O
chebi:105226				4-[(4-chloro-1-naphthalenyl)oxy]-5-methoxy-2-(2-pyridinyl)pyrimidine		COC1=CN=C(N=C1OC2=CC=C(C3=CC=CC=C32)Cl)C4=CC=CC=N4	363.798	DFUSOVKMCNZCRI-UHFFFAOYSA-N	C20H14ClN3O2	InChI=1S/C20H14ClN3O2/c1-25-18-12-23-19(16-8-4-5-11-22-16)24-20(18)26-17-10-9-15(21)13-6-2-3-7-14(13)17/h2-12H,1H3				lincs	LSM-16589;	;formula	C20H14ClN3O2
chebi:3047				benzthiazide		3-benzylthiomethyl-6-chloro-7-sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide	InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)	benzthiazide	431.93700	Benzthiazide	NDTSRXAMMQDVSW-UHFFFAOYSA-N	6-chloro-1,1-dioxo-3-(phenylmethylsulfanylmethyl)-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide	6-chloro-7-sulfamoyl-3-benzylthiomethyl-2H-1,2,4-benzothiadiazine 1,1-dioxide	benzthiazidum	3-((benzylthio)methyl)-6-chloro-7-sulfamoyl-2H-benzo-1,2,4-thiadiazine 1,1-dioxide	3-benzylthiomethyl-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide	C15H14ClN3O4S3	NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O	3-[(benzylsulfanyl)methyl]-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide	benzotiazida	benzothiazide		chebi:35358		wikipedia	Benzthiazide;	;beilstein	722681;	;lincs	LSM-2474;	;kegg	D00651	C07759;	;formula	C15H14ClN3O4S3;	;drugbank	DB00562;	;cas	91-33-8;	;patent	DE1137740	US3440244
chebi:127112				1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		InChI=1S/C31H39N5O5/c1-19(2)32-30(39)33-23-13-14-27-25(15-23)29(38)36(21(4)18-37)16-20(3)28(41-27)17-35(5)31(40)34-26-12-8-10-22-9-6-7-11-24(22)26/h6-15,19-21,28,37H,16-18H2,1-5H3,(H,34,40)(H2,32,33,39)/t20-,21-,28+/m1/s1	561.673	KYHZFTDIMWCHFE-CJYOKPGZSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO	C31H39N5O5				lincs	LSM-38674;	;formula	C31H39N5O5
chebi:109903				(2R)-2-[(4R,5R)-8-(1-cyclopentenyl)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		WLSSZJWPMNLWIC-FHAGJXEFSA-N	C26H40N2O5S	492.673	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)CC4CCOCC4)[C@H](C)CO	InChI=1S/C26H40N2O5S/c1-19-15-28(20(2)18-29)34(30,31)26-9-8-23(22-6-4-5-7-22)14-24(26)33-25(19)17-27(3)16-21-10-12-32-13-11-21/h6,8-9,14,19-21,25,29H,4-5,7,10-13,15-18H2,1-3H3/t19-,20-,25+/m1/s1		chebi:35618		lincs	LSM-21330;	;formula	C26H40N2O5S
chebi:4924				Eupacunolin		C22H28O8	ZFUOPNBNUOUKMM-NDSOHZTDSA-N	420.454	Eupacunolin	InChI=1S/C22H28O8/c1-6-11(2)21(26)29-18-7-12(3)16(25)9-17(28-14(5)24)15(10-23)8-19-20(18)13(4)22(27)30-19/h6-8,16-20,23,25H,4,9-10H2,1-3,5H3/b11-6-,12-7-,15-8-/t16-,17-,18+,19+,20+/m0/s1	C\\C=C(\\C)C(=O)O[C@@H]1\\C=C(C)/[C@@H](O)C[C@H](OC(C)=O)\\C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12		chebi:73011		cas	79491-59-1;	;kegg	C09428;	;knapsack	C00003267;	;formula	C22H28O8
chebi:21752		chebi:7310		N-methyl-L-alpha-amino acid		N-methyl-L-amino acid	N-methyl-L-alpha-amino acids		chebi:83822		formula	
chebi:33913		chebi:3890	chebi:23391		corrinoid		Corrinoid	Korrinoid	corrinoide	C19HN4R21	corrinoid	Corrinoid protein Co+	Corrinoid protein	corrinoids	corrinoides				kegg	C06021;	;formula	C19HN4R21
chebi:5416				glucoraphenin(1-)		4-methylsulfinylbut-3-enylglucosinolate	418.487	InChI=1S/C12H21NO9S3/c1-24(18)5-3-2-4-8(13-25(19,20)21)23-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/p-1/b5-3?,13-8-/t7-,9-,10+,11-,12+,24?/m1/s1	Glucoraphenin	1-S-[(1Z)-5-(methylsulfinyl)-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose	C12H20NO9S3	HWABDHHTQMTFMW-OOLORDSESA-M	4-methylsulfinyl-3-butenylglucosinolate	4-Methylsufinyl-3-butenyl glucosinolate	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\S([O-])(=O)=O)/CCC=CS(=O)C	C12H20NO10S3		chebi:24279		cas	28463-24-3;	;kegg	C08420;	;knapsack	C00001481;	;formula	C12H20NO9S3	C12H20NO10S3
chebi:57519				alpha,beta-didehydrotryptophanate(1-)		C11H9N2O2	HXAJMKJPBQFASJ-UITAMQMPSA-M	201.20140	(2Z)-2-amino-3-(1H-indol-3-yl)acrylate	N\\C(=C/c1c[nH]c2ccccc12)C([O-])=O	alpha,beta-didehydrotryptophanate cation	InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-6,13H,12H2,(H,14,15)/p-1/b9-5-	(2Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoate		chebi:33558		formula	C11H9N2O2
chebi:100393				3-chloro-N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)20-10-8-18(23)9-11-20)22(32-4)14-25(3)33(28,29)21-7-5-6-19(24)12-21/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17+,22+/m0/s1	C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@@H](CN(C)S(=O)(=O)C2=CC(=CC=C2)Cl)OC	C22H30Cl2N2O6S2	553.522	ZQAIRSWGSLNDJM-GSHUGGBRSA-N		chebi:35358		lincs	LSM-11768;	;formula	C22H30Cl2N2O6S2
chebi:16827		chebi:57911	chebi:19131	chebi:3891	chebi:41361	chebi:14022		corticosterone		corticosterone	Reichstein's substance H	17-deoxycortisol	Kendall's compound B	C21H30O4	(11beta)-11,21-dihydroxypregn-4-ene-3,20-dione	InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C)C(=O)CO	CORTICOSTERONE	11beta,21-Dihydroxy-4-pregnene-3,20-dione	OMFXVFTZEKFJBZ-HJTSIMOOSA-N	Corticosterone	11beta,21-dihydroxyprogesterone	11beta,21-dihydroxypregn-4-ene-3,20-dione	346.46050		chebi:36885	chebi:47788		wikipedia	Corticosterone;	;beilstein	2339601;	;lincs	LSM-5814;	;pdbechem	C0R;	;hmdb	HMDB01547;	;formula	C21H30O4;	;lipid_maps_instance	LMST02030186;	;cas	50-22-6;	;pmid	11448093	24446162	16817814	10438974;	;kegg	C02140;	;metacyc	CORTICOSTERONE
chebi:107107				5-(3-chlorophenyl)-N-(2-propyl-5-tetrazolyl)-2-furancarboxamide		FSXQCTWKDDGIGU-UHFFFAOYSA-N	CCCN1N=C(N=N1)NC(=O)C2=CC=C(O2)C3=CC(=CC=C3)Cl	331.757	InChI=1S/C15H14ClN5O2/c1-2-8-21-19-15(18-20-21)17-14(22)13-7-6-12(23-13)10-4-3-5-11(16)9-10/h3-7,9H,2,8H2,1H3,(H,17,19,22)	C15H14ClN5O2				lincs	LSM-18461;	;formula	C15H14ClN5O2
chebi:83826				(3R,5R)-pyrisoxazole		InChI=1S/C16H17ClN2O/c1-16(13-4-3-9-18-11-13)10-15(20-19(16)2)12-5-7-14(17)8-6-12/h3-9,11,15H,10H2,1-2H3/t15-,16-/m1/s1	288.77200	CN1O[C@H](C[C@]1(C)c1cccnc1)c1ccc(Cl)cc1	DHTJFQWHCVTNRY-HZPDHXFCSA-N	3-[(3R,5R)-5-(4-chlorophenyl)-2,3-dimethyl-1,2-oxazolidin-3-yl]pyridine	C16H17ClN2O		chebi:83825		cas	291771-99-8;	;formula	C16H17ClN2O
chebi:8206				Picrotoxinin		PIMZUZSSNYHVCU-YKWPQBAZSA-N	CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]33C(=O)O[C@H]2[C@]13C	Picrotoxinin	C15H16O6	292.285	InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1				cas	17617-45-7;	;kegg	C09529;	;knapsack	C00003350;	;formula	C15H16O6
chebi:53760				eszopiclone		GBBSUAFBMRNDJC-INIZCTEOSA-N	(+)-Zopiclone	388.80800	eszopiclone	Esopiclone	CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)c2nccnc12)c1ccc(Cl)cn1	(S)-Zopiclone	(5S)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate	C17H17ClN6O3	InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1	(+)-(5S)-6-(5-Chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo(3,4-b)pyrazin-5-yl 4-methylpiperazine-1-carboxylate		chebi:32315		wikipedia	Eszopiclone;	;beilstein	8794636;	;kegg	D02624;	;formula	C17H17ClN6O3;	;cas	138729-47-2;	;drugbank	DB00402
chebi:34076				1-Ethyl-2-benzimidazolinone		1-EBIO	1-Ethyl-2-benzimidazolinone	CXUCKELNYMZTRT-UHFFFAOYSA-N	InChI=1S/C9H10N2O/c1-2-11-8-6-4-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12)	162.189	C9H10N2O	CCn1c2ccccc2[nH]c1=O				cas	10045-45-1;	;lincs	LSM-25613;	;kegg	C13840;	;formula	C9H10N2O
chebi:114949				1-butyl-5-[1-[2-(1H-indol-3-yl)ethylamino]ethylidene]-1,3-diazinane-2,4,6-trione		IAIIZGTUTBPXFW-UHFFFAOYSA-N	CCCCN1C(=O)C(=C(C)NCCC2=CNC3=CC=CC=C32)C(=O)NC1=O	368.430	InChI=1S/C20H24N4O3/c1-3-4-11-24-19(26)17(18(25)23-20(24)27)13(2)21-10-9-14-12-22-16-8-6-5-7-15(14)16/h5-8,12,21-22H,3-4,9-11H2,1-2H3,(H,23,25,27)	C20H24N4O3				lincs	LSM-26412;	;formula	C20H24N4O3
chebi:50828				silicon dioxide nanoparticle		O2Si	silica nanoparticle		chebi:30563		formula	O2Si
chebi:82759				(S)-3-acetyloctanal		InChI=1S/C10H18O2/c1-3-4-5-6-10(7-8-11)9(2)12/h8,10H,3-7H2,1-2H3/t10-/m0/s1	BMGJNRYEOPZWHH-JTQLQIEISA-N	CCCCC[C@@H](CC=O)C(C)=O	(S)-3-acetyloctanal	C10H18O2	(3S)-3-acetyloctanal	170.24870		chebi:24960		pmid	20669204	15853884;	;formula	C10H18O2
chebi:85220				N-acetyl-D-methionine(1-)		CSCC[C@@H](NC(C)=O)C([O-])=O	N-Ac-D-Met(1-)	N-acetyl-D-methioninate	(2R)-2-acetamido-4-(methylsulfanyl)butanoate	C7H12NO3S	XUYPXLNMDZIRQH-ZCFIWIBFSA-M	InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m1/s1	190.24100		chebi:132957		formula	C7H12NO3S
chebi:9414				Tautomycin		RFCWHQNNCOJYTR-IRCAEPKSSA-N	C41H66O13	InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1	766.957	CO[C@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C	Tautomycin		chebi:33308		cas	109946-35-2;	;kegg	C05372;	;knapsack	C00017872;	;formula	C41H66O13
chebi:131125				(2R,3S)-1-acetyl-2-(hydroxymethyl)-N-(3-methoxyphenyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		395.452	CC(=O)N1[C@H]([C@@H](C12CN(C2)C(=O)NC3=CC(=CC=C3)OC)C4=CC=CC=C4)CO	C22H25N3O4	InChI=1S/C22H25N3O4/c1-15(27)25-19(12-26)20(16-7-4-3-5-8-16)22(25)13-24(14-22)21(28)23-17-9-6-10-18(11-17)29-2/h3-11,19-20,26H,12-14H2,1-2H3,(H,23,28)/t19-,20-/m0/s1	BMFQPRSVJKABNP-PMACEKPBSA-N				lincs	LSM-42673;	;formula	C22H25N3O4
chebi:4447				Deshydroxy-C-1027 chromophore		WNILXTVROMRWPH-YJESNTBUSA-N	Deshydroxy-C-1027 chromophore	InChI=1S/C43H42ClN3O12/c1-22-39(51)46-35-27(18-26(53-6)19-31(35)55-22)40(52)57-32-21-54-34(48)20-29(45)24-13-15-30(28(44)17-24)56-33-11-7-9-23(32)12-14-25-10-8-16-43(25,33)59-41-37(50)36(49)38(47(4)5)42(2,3)58-41/h8-10,13,15-19,29,32-33,36-38,41,49-50H,1,20-21,45H2,2-6H3,(H,46,51)/b23-9+/t29-,32-,33+,36?,37?,38?,41?,43+/m0/s1	828.261	COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[C@H]1COC(=O)C[C@H](N)c2ccc(O[C@@H]3C#C\\C=C1/C#CC1=CC=C[C@]31OC1OC(C)(C)C(C(O)C1O)N(C)C)c(Cl)c2	C43H42ClN3O12		chebi:25106		kegg	C11441;	;formula	C43H42ClN3O12
chebi:114648				6-(4-bromophenyl)-3-methyl-1-[2-(2H-tetrazol-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine		452.231	CC1=NN(C2=C1C(=CC(=N2)C3=CC=C(C=C3)Br)C(F)(F)F)CCC4=NNN=N4	InChI=1S/C17H13BrF3N7/c1-9-15-12(17(19,20)21)8-13(10-2-4-11(18)5-3-10)22-16(15)28(25-9)7-6-14-23-26-27-24-14/h2-5,8H,6-7H2,1H3,(H,23,24,26,27)	DIDCTDHQEYBHHD-UHFFFAOYSA-N	C17H13BrF3N7				lincs	LSM-26110;	;formula	C17H13BrF3N7
chebi:112798				1-[4-(benzenesulfonyl)-1-piperazinyl]-2-[(4-methyl-2-thiazolyl)thio]ethanone		CC1=CSC(=N1)SCC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3	InChI=1S/C16H19N3O3S3/c1-13-11-23-16(17-13)24-12-15(20)18-7-9-19(10-8-18)25(21,22)14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3	397.539	UOWRRFTZKHJUDU-UHFFFAOYSA-N	C16H19N3O3S3		chebi:35358		lincs	LSM-24208;	;formula	C16H19N3O3S3
chebi:91593				2-[[3-(4-morpholinylmethyl)-2H-1-benzopyran-8-yl]oxymethyl]morpholine		RTKDBEOSPDFLGD-UHFFFAOYSA-N	346.421	InChI=1S/C19H26N2O4/c1-2-16-10-15(12-21-5-8-22-9-6-21)13-25-19(16)18(3-1)24-14-17-11-20-4-7-23-17/h1-3,10,17,20H,4-9,11-14H2	C1COC(CN1)COC2=CC=CC3=C2OCC(=C3)CN4CCOCC4	C19H26N2O4				lincs	LSM-1399;	;formula	C19H26N2O4
chebi:131261				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methylbenzenesulfonamide		C24H33N3O5S	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)C)C(=O)N(C[C@H]1OC)C)C	475.603	InChI=1S/C24H33N3O5S/c1-16-7-6-8-20(11-16)33(29,30)26-19-9-10-21-22(12-19)32-15-18(3)25-13-17(2)23(31-5)14-27(4)24(21)28/h6-12,17-18,23,25-26H,13-15H2,1-5H3/t17-,18-,23+/m0/s1	XSBCZNRPWNAZBQ-IUKKYPGJSA-N		chebi:24995		lincs	LSM-22169;	;formula	C24H33N3O5S
chebi:69784				shizukaol C		InChI=1S/C36H42O10/c1-14(7-25(38)44-5)12-35(43)22-10-21(22)33(3)23(35)11-20-18(13-37)32(42)46-36(20)24(33)9-17-16-8-19(16)34(4)27(17)28(36)26(29(39)30(34)40)15(2)31(41)45-6/h7,16,19,21-24,28,30,37,40,43H,8-13H2,1-6H3/b14-7+,26-15-/t16-,19-,21-,22+,23+,24+,28+,30+,33+,34+,35-,36+/m1/s1	FOGQAGLJUKZQEX-WLPCRHHKSA-N	[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\\C(=C(\\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@](O)(C\\C(C)=C\\C(=O)OC)[C@@]2([H])CC2=C(CO)C(=O)O[C@]312	634.71270	C36H42O10				pmid	21650224;	;formula	C36H42O10
chebi:105737				2-[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole		InChI=1S/C19H10ClF4N3O2/c1-9-14(16(27-29-9)15-12(20)3-2-4-13(15)21)18-26-25-17(28-18)10-5-7-11(8-6-10)19(22,23)24/h2-8H,1H3	CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C3=NN=C(O3)C4=CC=C(C=C4)C(F)(F)F	423.749	OAKGFSAPWOUFRC-UHFFFAOYSA-N	C19H10ClF4N3O2				lincs	LSM-17099;	;formula	C19H10ClF4N3O2
chebi:114575				N-[[(1-oxo-3-phenylpropyl)hydrazo]-sulfanylidenemethyl]pentanamide		InChI=1S/C15H21N3O2S/c1-2-3-9-13(19)16-15(21)18-17-14(20)11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,17,20)(H2,16,18,19,21)	C15H21N3O2S	RGQPLEIRYJPSCG-UHFFFAOYSA-N	CCCCC(=O)NC(=S)NNC(=O)CCC1=CC=CC=C1	307.413		chebi:29348		lincs	LSM-26036;	;formula	C15H21N3O2S
chebi:126212				4-[4-[(8R,9S,10S)-6-ethylsulfonyl-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		C26H35N3O4S	XKMPVOSJABXCIB-GVAUOCQISA-N	CCS(=O)(=O)N1CCCCN2[C@@H](C1)[C@@H]([C@H]2CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)N(C)C	485.641	InChI=1S/C26H35N3O4S/c1-4-34(32,33)28-15-5-6-16-29-23(17-28)25(24(29)18-30)21-11-7-19(8-12-21)20-9-13-22(14-10-20)26(31)27(2)3/h7-14,23-25,30H,4-6,15-18H2,1-3H3/t23-,24+,25-/m0/s1				lincs	LSM-37779;	;formula	C26H35N3O4S
chebi:123231				N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2,5-dioxo-1-pyrrolidinyl)benzamide		C20H17N3O3S	379.434	InChI=1S/C20H17N3O3S/c1-11-3-4-12(2)18-17(11)21-20(27-18)22-19(26)13-5-7-14(8-6-13)23-15(24)9-10-16(23)25/h3-8H,9-10H2,1-2H3,(H,21,22,26)	MESADALDHZDWFQ-UHFFFAOYSA-N	CC1=C2C(=C(C=C1)C)SC(=N2)NC(=O)C3=CC=C(C=C3)N4C(=O)CCC4=O		chebi:48470		lincs	LSM-34673;	;formula	C20H17N3O3S
chebi:2285				7-(5-phospho-alpha-D-ribosyl)adenine		NVOIXARBSSLBAS-KQYNXXCUSA-N	C10H14N5O7P	7-(5-O-phosphono-beta-D-ribofuranosyl)-7H-purin-6-amine	347.22120	Nc1ncnc2ncn([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c12	7-alpha-D-Ribosyladenine 5'-phosphate	InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1		chebi:37021		beilstein	6772810;	;kegg	C04378;	;formula	C10H14N5O7P
chebi:66026				(2E,6R)-8-hydroxy-2,6-dimethyl-2-octenoic acid		InChI=1S/C10H18O3/c1-8(6-7-11)4-3-5-9(2)10(12)13/h5,8,11H,3-4,6-7H2,1-2H3,(H,12,13)/b9-5+/t8-/m1/s1	CDAJACJYYZHNJA-CBVZUMJXSA-N	186.24810	C[C@@H](CCO)CC\\C=C(/C)C(O)=O	C10H18O3	(2E,6R)-8-hydroxy-2,6-dimethyloct-2-enoic acid		chebi:35868		pmid	10361686;	;formula	C10H18O3;	;reaxys	5376666
chebi:60102				sulfurated eukaryotic molybdenum cofactor(2-)		552.33000	C10H11MoN5O8PS3	{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(4-) phosphate}(hydroxy)oxo(thioxo)molybdate(2-)	InChI=1S/C10H14N5O6PS2.Mo.H2O.O.S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;1H2;;/q;+3;;;/p-5/t2-,3+,9-;;;;/m1..../s1	OIQYCPXIZLGKQT-BKZHXLINSA-I	[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](O)(=O)(=S)S1)[C@@H](COP([O-])([O-])=O)O2				pmid	19675644;	;formula	C10H11MoN5O8PS3
chebi:64399				N-methylnicotinamide		N-methylnicotinamide	InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)	N-Methyl nicotineamide	3-(N-Methylcarbamoyl)pyridine	N-methylpyridine-3-carboxamide	N-Methyl-3-pyridinecarboxamide	136.15120	3-(Methylcarbamoyl)pyridine	CNC(=O)c1cccnc1	Nicotinic acid methylamide	C7H8N2O	ZYVXHFWBYUDDBM-UHFFFAOYSA-N		chebi:25529		wikipedia	Nicotinyl_methylamide;	;hmdb	HMDB03152;	;formula	C7H8N2O;	;cas	114-33-0;	;pmid	19212000	19175785	17190852	16207585;	;reaxys	2875
chebi:110787				N-[(5S,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methoxybenzamide		InChI=1S/C27H35N3O6/c1-17-14-30(19(3)31)18(2)16-36-24-13-21(28-26(32)20-7-10-22(34-5)11-8-20)9-12-23(24)27(33)29(4)15-25(17)35-6/h7-13,17-18,25H,14-16H2,1-6H3,(H,28,32)/t17-,18-,25+/m0/s1	497.584	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C	WLFCSTFPAYFGAE-DPOKWSEZSA-N	C27H35N3O6		chebi:24995		lincs	LSM-22231;	;formula	C27H35N3O6
chebi:97882				(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		LVUSIZZVUUASSP-RZQQEMMASA-N	552.609	CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)OC[C@H]1C)C)OC)C	InChI=1S/C23H35F3N4O6S/c1-6-9-27-22(32)30-11-15(2)20(35-5)12-29(4)21(31)18-8-7-17(10-19(18)36-13-16(30)3)28-37(33,34)14-23(24,25)26/h7-8,10,15-16,20,28H,6,9,11-14H2,1-5H3,(H,27,32)/t15-,16+,20+/m0/s1	C23H35F3N4O6S		chebi:24995		lincs	LSM-9261;	;formula	C23H35F3N4O6S
chebi:47495				N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide		ZKZXNDJNWUTGDK-UHFFFAOYSA-N	H-89	N-(2-{[3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide	H 89	C20H20BrN3O2S	446.362	InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2	S(C=1C2=C(C=NC=C2)C=CC1)(=O)(=O)NCCNCC=CC=3C=CC(Br)=CC3	N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE		chebi:35358		wikipedia	H-89;	;lincs	LSM-2608;	;pdbechem	IQB;	;formula	C20H20BrN3O2S;	;cas	127243-85-0;	;drugbank	DB07995;	;pmid	26807018	26596264	26750148	26747511;	;reaxys	8160271
chebi:93047				4-(4-phenoxy-1-piperidinyl)thieno[2,3-d]pyrimidine		InChI=1S/C17H17N3OS/c1-2-4-13(5-3-1)21-14-6-9-20(10-7-14)16-15-8-11-22-17(15)19-12-18-16/h1-5,8,11-12,14H,6-7,9-10H2	HARSXQVGRZLKGB-UHFFFAOYSA-N	C17H17N3OS	311.403	C1CN(CCC1OC2=CC=CC=C2)C3=C4C=CSC4=NC=N3				lincs	LSM-3329;	;formula	C17H17N3OS
chebi:2670				ammodendrine		1-acetyl-5-[(2R)-piperidin-2-yl]-1,2,3,4-tetrahydropyridine	208.30008	[H][C@@]1(CCCCN1)C1=CN(CCC1)C(C)=O	APKLQIQRPUDADG-GFCCVEGCSA-N	InChI=1S/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/t12-/m1/s1	1-{1,2,3,4-tetrahydro-5-[(2R)-piperidin-2-yl]pyridin-1-yl}ethanone	C12H20N2O	Ammodendrine	Spherocarpine		chebi:22160		kegg	C10125;	;formula	C12H20N2O;	;cas	494-15-5	27542-15-0;	;pmid	9678187	18539842	15921409	24339035;	;knapsack	C00002014;	;reaxys	84618
chebi:76048				brominated poly[d(GC)].poly[d(GC)]		brominated poly(dG-dC).poly(dG-dC)	Br-poly(dG-dC).poly(dG-dC)	H4O2.(C19H22Br2N8O12P2)n.(C19H22Br2N8O12P2)n				pmid	4092691;	;formula	H4O2.(C19H22Br2N8O12P2)n.(C19H22Br2N8O12P2)n
chebi:65899				flavokawain B		InChI=1S/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3/b9-8+	COc1cc(O)c(C(=O)\\C=C\\c2ccccc2)c(OC)c1	284.30650	4',6'-dimethoxy-2'-hydroxychalcone	2'-hydroxy-4',6'-dimethoxychalcone	QKQLSQLKXBHUSO-CMDGGOBGSA-N	C17H16O4	(2E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one		chebi:23086	chebi:51681		hmdb	HMDB33691;	;formula	C17H16O4;	;cas	1175-97-9;	;patent	WO2005067950;	;pmid	21543203	19537711	17354169	20112340	11830162	22540374;	;reaxys	2059845
chebi:114176				N-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-4-quinazolinamine		COC1=CC2=C(C=C1)N=CN=C2NCC3=CC4=C(C=C3)OCO4	C17H15N3O3	InChI=1S/C17H15N3O3/c1-21-12-3-4-14-13(7-12)17(20-9-19-14)18-8-11-2-5-15-16(6-11)23-10-22-15/h2-7,9H,8,10H2,1H3,(H,18,19,20)	309.320	GZQGUYVURISNFJ-UHFFFAOYSA-N				lincs	LSM-25610;	;formula	C17H15N3O3
chebi:35078				cis-2-Carboxycyclohexyl-acetic acid		GCGCKIUIBPEAQE-BQBZGAKWSA-N	OC(=O)C[C@@H]1CCCC[C@@H]1C(O)=O	186.205	InChI=1S/C9H14O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)/t6-,7-/m0/s1	cis-2-Carboxycyclohexyl-acetic acid	C9H14O4		chebi:35692		cas	14715-37-8;	;kegg	C14112;	;formula	C9H14O4
chebi:103222				2-[(1S,3S,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		CCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4F	KFOACEMMMUKWEO-KCLKCTNDSA-N	C24H28FN3O5	InChI=1S/C24H28FN3O5/c1-2-9-26-22(30)12-15-11-17-16-10-14(7-8-20(16)33-23(17)21(13-29)32-15)27-24(31)28-19-6-4-3-5-18(19)25/h3-8,10,15,17,21,23,29H,2,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t15-,17+,21-,23-/m0/s1	457.496				lincs	LSM-14566;	;formula	C24H28FN3O5
chebi:66490				7-O-Nicotinoyl scutebarbatine H, (rel)		SWHUWIGLVRXJBW-IVZGSMFXSA-N	574.62100	C32H34N2O8	InChI=1S/C32H34N2O8/c1-18-8-5-11-22-30(18,2)25(41-27(35)19-9-6-12-33-15-19)26(42-28(36)20-10-7-13-34-16-20)32(4,38)31(22,3)23-14-21-17-39-29(37)24(21)40-23/h6-10,12-13,15-16,22-23,25-26,38H,5,11,14,17H2,1-4H3/t22-,23+,25-,26-,30-,31-,32-/m0/s1	[H][C@@]1(CC2=C(O1)C(=O)OC2)[C@]1(C)[C@@]2([H])CCC=C(C)[C@]2(C)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@]1(C)O		chebi:49193		pmid	17666848;	;formula	C32H34N2O8
chebi:127341				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		C30H38N6O6	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	578.660	InChI=1S/C30H38N6O6/c1-18-15-36(20(3)17-37)29(39)23-8-7-9-24(32-28(38)25-14-19(2)33-35(25)5)27(23)42-26(18)16-34(4)30(40)31-21-10-12-22(41-6)13-11-21/h7-14,18,20,26,37H,15-17H2,1-6H3,(H,31,40)(H,32,38)/t18-,20+,26-/m1/s1	HPUYAVSHZWULCP-ZTEVPRNISA-N				lincs	LSM-38900;	;formula	C30H38N6O6
chebi:91569				acetic acid (4,8,9,10-tetraacetyloxy-6a-hydroxy-7,11b-dihydro-6H-indeno[2,1-c][1]benzopyran-3-yl) ester		CC(=O)OC1=C(C2=C(C=C1)C3C4=CC(=C(C(=C4CC3(CO2)O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	528.463	InChI=1S/C26H24O12/c1-11(27)34-19-7-6-16-21-17-8-20(35-12(2)28)25(38-15(5)31)23(36-13(3)29)18(17)9-26(21,32)10-33-22(16)24(19)37-14(4)30/h6-8,21,32H,9-10H2,1-5H3	C26H24O12	JXUGSXOSZMZDGF-UHFFFAOYSA-N				lincs	LSM-1368;	;formula	C26H24O12
chebi:80092				Bleomycin A		C53H78N17O21S2	1353.41800	C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)C(=O)NCCc1nc(cs1)-c1nc(cs1)C(=O)NCCC[*]				kegg	C15774;	;formula	C53H78N17O21S2
chebi:47071				2-(3-\{(2-chloro-4-fluorophenyl)[1-(2-chlorophenyl)-6-oxo-1,6-dihydropyridazin-3-yl]amino\}propyl)-1H-isoindole-1,3(2H)-dione		2-(3-{(2-chloro-4-fluorophenyl)[1-(2-chlorophenyl)-6-oxo-1,6-dihydropyridazin-3-yl]amino}propyl)-1H-isoindole-1,3(2H)-dione	2-(3-{(2-CHLORO-4-FLUOROPHENYL)[1-(2-CHLOROPHENYL)-6-OXO-1,6-DIHYDROPYRIDAZIN-3-YL]AMINO}PROPYL)-1H-ISOINDOLE-1,3(2H)-DIONE	C27H19Cl2FN4O3	537.36872				pdbechem	222;	;formula	C27H19Cl2FN4O3
chebi:120623				N-[4-(2-pyrimidinylsulfamoyl)phenyl]carbamic acid methyl ester		InChI=1S/C12H12N4O4S/c1-20-12(17)15-9-3-5-10(6-4-9)21(18,19)16-11-13-7-2-8-14-11/h2-8H,1H3,(H,15,17)(H,13,14,16)	UBWGKESGQORLBW-UHFFFAOYSA-N	C12H12N4O4S	COC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2	308.315		chebi:23003		lincs	LSM-32065;	;formula	C12H12N4O4S
chebi:44639				tert-butylamine		1,1-Dimethylethylamine	1,1-Dimethylethanamine	t-Butylamine	Erbumine	2-Methyl-2-propylamine	Trimethylaminomethane	C4H11N	CC(C)(C)N	YBRBMKDOPFTVDT-UHFFFAOYSA-N	2-Methyl-2-propanamine	73.13680	TERTIARY-BUTYLAMINE	2-methylpropan-2-amine	InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3		chebi:17062		wikipedia	Tert-Butylamine;	;beilstein	605267;	;pdbechem	NTB;	;formula	C4H11N;	;gmelin	1867;	;cas	75-64-9;	;metacyc	CPD-15151;	;pmid	23499827;	;reaxys	605267
chebi:124772				1-(4-ethoxyphenyl)-2-[6-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-4-oxo-1H-pyrimidin-2-yl]guanidine		InChI=1S/C17H19N7O2S2/c1-3-26-13-6-4-11(5-7-13)19-15(18)22-16-20-12(8-14(25)21-16)9-27-17-24-23-10(2)28-17/h4-8H,3,9H2,1-2H3,(H4,18,19,20,21,22,25)	UAXHXLMDNJWYMK-UHFFFAOYSA-N	CCOC1=CC=C(C=C1)NC(=NC2=NC(=O)C=C(N2)CSC3=NN=C(S3)C)N	417.511	C17H19N7O2S2		chebi:35618		lincs	LSM-36214;	;formula	C17H19N7O2S2
chebi:61277				ciguatoxin CTX3C		1023.25140	[H][C@]12C\\C=C/C[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])OCC=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C\\C=C/[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(CCCO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2	CTX-3C	InChI=1S/C57H82O16/c1-28-22-39-41(25-45-51(70-39)30(3)49(59)55-52(71-45)29(2)31(4)57(73-55)19-11-21-62-57)67-43-27-48-56(5,72-44(43)23-28)47(58)26-42-35(68-48)13-7-6-12-32-33(65-42)15-10-16-34-36(63-32)17-18-37-40(64-34)24-46-54(69-37)50(60)53-38(66-46)14-8-9-20-61-53/h6-10,15,17-18,28-55,58-60H,11-14,16,19-27H2,1-5H3/b7-6-,15-10-/t28-,29+,30+,31+,32-,33+,34-,35+,36+,37-,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49+,50-,51-,52-,53+,54-,55+,56+,57-/m1/s1	Ciguatoxin 3C	(1'S,2R,2'S,4a'S,5'S,6'S,6a'R,7a'S,9'R,10a'R,11a'S,12'R,13a'R,14a'S,15'Z,17a'R,18a'S,19a'R,20a'S,25a'R,26'R,26a'S,27a'R,29a'S,30a'R,32'Z,34a'S,35a'R,36a'S,37a'R,38a'S,39a'R)-1',2',6',9',11a'-pentamethyl-1',2',4,4a',5,5',6',6a',7a',8',9',10',10a',11a',12',13',13a',14a',17',17a',18a',19',19a',20a',21',24',25a',26',26a',27a',29a',30a',31',34',34a',35a',36',36a',37a',38',38a',39a'-dotetracontahydro-3H-spiro[furan-2,3'-oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':5'',6'']pyrano[2'',3'':6',7']oxepino[2',3':7,8]oxocino[3,2-b]pyrano[2''''',3''''':6'''',7'''']oxepino[2'''',3'''':5''',6''']pyrano[2''',3''':7'',8'']oxocino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[2,3-h]oxonine]-5',12',26'-triol	Ciguatoxin CTX 3C	BFXGFCYTZARNGN-YUTMJQEESA-N	C57H82O16		chebi:61275		cas	148471-85-6;	;pmid	15197105	19523973	16780357	12465935;	;formula	C57H82O16;	;reaxys	6172819
chebi:121110				N-[2-[1,3-benzodioxol-5-yl-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]amino]-2-oxoethyl]-2-furancarboxamide		478.498	C25H26N4O6	InChI=1S/C25H26N4O6/c1-25(2,3)28-24(32)22(16-8-10-26-11-9-16)29(17-6-7-18-20(13-17)35-15-34-18)21(30)14-27-23(31)19-5-4-12-33-19/h4-13,22H,14-15H2,1-3H3,(H,27,31)(H,28,32)	CC(C)(C)NC(=O)C(C1=CC=NC=C1)N(C2=CC3=C(C=C2)OCO3)C(=O)CNC(=O)C4=CC=CO4	YJDBMFFLQVBFGK-UHFFFAOYSA-N		chebi:16670		lincs	LSM-32553;	;formula	C25H26N4O6
chebi:29377				sodium carbonate		[Na+].[Na+].[O-]C([O-])=O	disodium carbonate	105.98844	Natriumkarbonat	Na2CO3	CDBYLPFSWZWCQE-UHFFFAOYSA-L	InChI=1S/CH2O3.2Na/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2	disodium trioxidocarbonate	CNa2O3	sodium carbonate				cas	497-19-8;	;formula	CNa2O3
chebi:119846				N-[2-chloro-5-(4-morpholinylsulfonyl)phenyl]-2-oxo-2-(2-phenyl-3-indolizinyl)acetamide		C1COCCN1S(=O)(=O)C2=CC(=C(C=C2)Cl)NC(=O)C(=O)C3=C(C=C4N3C=CC=C4)C5=CC=CC=C5	C26H22ClN3O5S	523.990	JHLOJAPUTPOUTJ-UHFFFAOYSA-N	InChI=1S/C26H22ClN3O5S/c27-22-10-9-20(36(33,34)29-12-14-35-15-13-29)17-23(22)28-26(32)25(31)24-21(18-6-2-1-3-7-18)16-19-8-4-5-11-30(19)24/h1-11,16-17H,12-15H2,(H,28,32)				lincs	LSM-31290;	;formula	C26H22ClN3O5S
chebi:55340				morphine hydrochloride		Cl.[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45	Morphine chlorhydrate	Morphine chloride	InChI=1S/C17H19NO3.ClH/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;/h2-5,10-11,13,16,19-20H,6-8H2,1H3;1H/t10-,11+,13-,16-,17-;/m0./s1	17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol hydrochloride	XCKKIKBIPZJUET-VYKNHSEDSA-N	morphine-HCl	321.79900	Morphine HCl	C17H20ClNO3				cas	52-26-6;	;formula	C17H20ClNO3;	;beilstein	3786605;	;drugbank	DB00295;	;pmid	6196640	24881344	22387018	21271730;	;reaxys	3786605
chebi:132210				N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(2-)		N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate	C71H116N2O17P2	CALMUTCFVFZDOC-BHUBDZAQSA-L	O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@@H]2NC(=O)C)O)O)CO)CO)([O-])=O)([O-])=O)C/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)/C)/C)/C)/C)/C)/C	InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)68(80)69(63(48-75)87-71)88-70-64(72-60(13)76)67(79)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64+,65-,66-,67-,68-,69-,70+,71-/m1/s1	ManNAc-GlcNAc-PP-undecaprenol(2-)	2-acetamido-4-O-(2-acetamido-2-deoxy-beta-D-mannopyranosyl)-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-glucopyranose	1331.634	N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate(2-)		chebi:60057		metacyc	ACETYL-ETCETERA-GLUCOSAMINYLDIPHOSPHOUND;	;formula	C71H116N2O17P2
chebi:106695				2-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		484.589	C26H36N4O5	InChI=1S/C26H36N4O5/c1-18-13-30(14-20-8-10-27-11-9-20)19(2)16-35-23-12-21(28-25(31)17-33-4)6-7-22(23)26(32)29(3)15-24(18)34-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,28,31)/t18-,19-,24-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=NC=C3	MPHSNZGGXIVNOW-KHCICDEESA-N		chebi:24995		lincs	LSM-18053;	;formula	C26H36N4O5
chebi:106310				N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		InChI=1S/C24H33N5O5S/c1-6-7-8-9-19-10-20-23(25-11-19)34-21(17(2)12-29(24(20)31)18(3)15-30)13-28(5)35(32,33)22-14-27(4)16-26-22/h10-11,14,16-18,21,30H,6-7,12-13,15H2,1-5H3/t17-,18-,21-/m0/s1	503.616	CCCC#CC1=CC2=C(N=C1)O[C@H]([C@H](CN(C2=O)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C	YVOLCZAPMPCUFP-WFXMLNOXSA-N	C24H33N5O5S		chebi:35618		lincs	LSM-17670;	;formula	C24H33N5O5S
chebi:43876				(S)-alpha-methyl-4-carboxyphenylglycine		(S)-MCPG	DNCAZYRLRMTVSF-JTQLQIEISA-N	4-[(1S)-1-amino-1-carboxyethyl]benzoic acid	(+)-MCPG	InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1	(S)-(+)-alpha-methyl-4-carboxyphenylglycine	(S)-a-methyl-4-carboxyphenylglycine	C10H11NO4	(S)-(ALPHA)-METHYL-4-CARBOXYPHENYLGLYCINE	209.19860	C[C@@](N)(C(O)=O)c1ccc(cc1)C(O)=O	(S)-(+)-alpha-amino-4-carboxy-2-methylbenzeneacetic	(+)-alpha-methyl-4-carboxyphenylglycine		chebi:83925		pdbechem	MCG;	;reaxys	7568949;	;formula	C10H11NO4
chebi:57690				cis-4-hydroxy-D-proline zwitterion		cis-4-hydroxy-D-proline	131.12990	PMMYEEVYMWASQN-QWWZWVQMSA-N	InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1	C5H9NO3	(2R,4R)-4-hydroxypyrrolidinium-2-carboxylate	O[C@H]1C[NH2+][C@H](C1)C([O-])=O				formula	C5H9NO3
chebi:113678				N-[[(2R,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide		InChI=1S/C23H34N4O6S/c1-14-11-27(15(2)13-28)23(29)18-9-8-10-19(25(5)6)21(18)32-20(14)12-26(7)34(30,31)22-16(3)24-33-17(22)4/h8-10,14-15,20,28H,11-13H2,1-7H3/t14-,15+,20-/m0/s1	494.606	C23H34N4O6S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO	NGTZGERAXWJDKM-MDOVXXIYSA-N		chebi:23665		lincs	LSM-25110;	;formula	C23H34N4O6S
chebi:52225				UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose		589.33840	XBILTLYIKDPORV-QEEJMIEASA-N	C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O	InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8+,10+,12+,13+,14+,15+,16+/m0/s1	C17H25N3O16P2	uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-L-arabino-hexopyranosyl-4-ulose) dihydrogen diphosphate]		chebi:35262		formula	C17H25N3O16P2
chebi:118219				4-chloro-N-[(2S,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		SNSIFAOUIDJYAO-NZSAHSFTSA-N	484.999	C21H29ClN4O5S	C1CCC(C1)(C2=CN(N=N2)CC[C@H]3CC[C@@H]([C@H](O3)CO)NS(=O)(=O)C4=CC=C(C=C4)Cl)O	InChI=1S/C21H29ClN4O5S/c22-15-3-6-17(7-4-15)32(29,30)24-18-8-5-16(31-19(18)14-27)9-12-26-13-20(23-25-26)21(28)10-1-2-11-21/h3-4,6-7,13,16,18-19,24,27-28H,1-2,5,8-12,14H2/t16-,18+,19-/m1/s1				lincs	LSM-29668;	;formula	C21H29ClN4O5S
chebi:79933				1-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)-1H-pyrrole-2,5-dione		PMLCEENQQZJEMR-UHFFFAOYSA-N	InChI=1S/C17H9NO4/c19-15-7-8-16(20)18(15)10-5-6-12-11-3-1-2-4-13(11)17(21)22-14(12)9-10/h1-9H	O=C1C=CC(=O)N1c1ccc2c(c1)oc(=O)c1ccccc21	C17H9NO4	291.25770				kegg	C15433;	;formula	C17H9NO4
chebi:108755				1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C25H32N4O6	BRYKRAAGJVMQDR-LNPFQXMTSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CNC)[C@H](C)CO	InChI=1S/C25H32N4O6/c1-15-12-29(16(2)13-30)24(31)9-17-8-18(4-6-20(17)35-23(15)11-26-3)27-25(32)28-19-5-7-21-22(10-19)34-14-33-21/h4-8,10,15-16,23,26,30H,9,11-14H2,1-3H3,(H2,27,28,32)/t15-,16-,23+/m1/s1	484.546				lincs	LSM-20154;	;formula	C25H32N4O6
chebi:100691				(2R,3R,4R)-2-cyano-N-(3-fluorophenyl)-4-(hydroxymethyl)-3-phenyl-1-azetidinecarboxamide		NDKYDEPQZPJKDZ-YESZJQIVSA-N	C18H16FN3O2	325.338	InChI=1S/C18H16FN3O2/c19-13-7-4-8-14(9-13)21-18(24)22-15(10-20)17(16(22)11-23)12-5-2-1-3-6-12/h1-9,15-17,23H,11H2,(H,21,24)/t15-,16-,17+/m0/s1	C1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2C#N)C(=O)NC3=CC(=CC=C3)F)CO				lincs	LSM-12065;	;formula	C18H16FN3O2
chebi:91212				glycosmisic acid sulfate		C20H20O10S	G(8-5)FA Sulfate	InChI=1S/C20H20O10S/c1-27-16-9-12(4-5-15(16)21)19-14(10-29-31(24,25)26)13-7-11(3-6-18(22)23)8-17(28-2)20(13)30-19/h3-9,14,19,21H,10H2,1-2H3,(H,22,23)(H,24,25,26)/b6-3+	C=12OC(C(C1C=C(C=C2OC)/C=C/C(O)=O)COS(O)(=O)=O)C3=CC(=C(C=C3)O)OC	DDGLFRJITJFPDK-ZZXKWVIFSA-N	(2E)-3-{2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-[(sulfooxy)methyl]-2,3-dihydro-1-benzofuran-5-yl}prop-2-enoic acid	452.434		chebi:25235	chebi:29281	chebi:79020		pmid	25457500;	;formula	C20H20O10S
chebi:3499		chebi:558729		cefotetan		cefotetanum	(6R,7S)-7-({[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	cefotetan	(6R,7S)-7-(4-(carbamoylcarboxymethylene)-1,3-dithiethane-2-carboxamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5- yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2- carboxylic acid	[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O	Cefotetan	C17H17N7O8S4	575.61900	InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/t13?,15-,17+/m1/s1	7beta-({[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid	SRZNHPXWXCNNDU-IXOPCIAXSA-N		chebi:23066		wikipedia	Cefotetan;	;beilstein	5697364;	;lincs	LSM-5961;	;kegg	C06886	D00260;	;formula	575.61900	C17H17N7O8S4;	;drugbank	DB01330;	;cas	69712-56-7;	;patent	DE2824559	US4263432;	;pmid	17664321
chebi:66827				orbiculin F		620.64300	(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetoxy-7-(benzoyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0(1,6)]dodecane-4,12-diyl di(3-furoate)	1beta-acetoxy-9alpha-benzoyloxy-2beta,6alpha-di(3-furoyloxy)-dihydro-beta-agarofuran	C34H36O11	BRLFNCXCWAFVFC-DYQOWCLGSA-N	(3R,5S,5aR,6R,7S,9R,9aS,10R)-6-(acetyloxy)-5-(benzoyloxy)-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine-7,10-diyl difuran-3-carboxylate	[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(=O)c1ccoc1	InChI=1S/C34H36O11/c1-19-15-25(42-30(37)22-11-13-39-17-22)28(41-20(2)35)33(5)26(43-29(36)21-9-7-6-8-10-21)16-24-27(34(19,33)45-32(24,3)4)44-31(38)23-12-14-40-18-23/h6-14,17-19,24-28H,15-16H2,1-5H3/t19-,24-,25+,26+,27-,28+,33-,34-/m1/s1		chebi:36054	chebi:47622	chebi:37407		reaxys	8374098;	;formula	C34H36O11;	;pmid	10346948
chebi:127157				(2R,3R)-8-(2-fluorophenyl)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C28H31F2N3O3/c1-18-14-33(19(2)17-34)28(35)24-12-21(23-6-4-5-7-25(23)30)13-31-27(24)36-26(18)16-32(3)15-20-8-10-22(29)11-9-20/h4-13,18-19,26,34H,14-17H2,1-3H3/t18-,19-,26+/m1/s1	C28H31F2N3O3	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@H]1CN(C)CC4=CC=C(C=C4)F)[C@H](C)CO	495.562	RWSLHDGTQNPOLJ-UDCNLSRBSA-N				lincs	LSM-38718;	;formula	C28H31F2N3O3
chebi:70599				14-angeloyloxydeltonorcacalol		C20H24O5	COc1c(O)c(C(C)=O)c(COC(=O)C(\\C)=C/C)c2[C@@H](C)CC=Cc12	InChI=1S/C20H24O5/c1-6-11(2)20(23)25-10-15-16-12(3)8-7-9-14(16)19(24-5)18(22)17(15)13(4)21/h6-7,9,12,22H,8,10H2,1-5H3/b11-6-/t12-/m0/s1	[(8S)-2-acetyl-3-hydroxy-4-methoxy-8-methyl-7,8-dihydronaphthalen-1-yl]methyl (Z)-2-methylbut-2-enoate	QCIYZQPUFWEBMV-DSDFTUOUSA-N	344.40160				pmid	20968296;	;formula	C20H24O5
chebi:123032				N-[(1R,3R,4aS,9aR)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		GLTVTIDBZPANQC-DFNUNTEISA-N	C1CC1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	InChI=1S/C26H28N2O7/c29-12-23-25-19(9-17(34-23)10-24(30)27-11-14-1-2-14)18-8-16(4-6-20(18)35-25)28-26(31)15-3-5-21-22(7-15)33-13-32-21/h3-8,14,17,19,23,25,29H,1-2,9-13H2,(H,27,30)(H,28,31)/t17-,19+,23-,25-/m1/s1	480.511	C26H28N2O7				lincs	LSM-34475;	;formula	C26H28N2O7
chebi:53083				N-(2,4-dinitrophenyl)serine		InChI=1S/C9H9N3O7/c13-4-7(9(14)15)10-6-2-1-5(11(16)17)3-8(6)12(18)19/h1-3,7,10,13H,4H2,(H,14,15)	N-(2,4-Dinitrophenyl)-DL-serine	C9H9N3O7	271.18370	DNP-Ser	SBQZBOCQYMVLTC-UHFFFAOYSA-N	N-(2,4-dinitrophenyl)serine	OCC(Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O		chebi:83925		beilstein	2820650;	;cas	10547-30-5;	;pmid	14500876	23509012;	;formula	C9H9N3O7
chebi:29283				peroxyphosphate		trioxidoperoxidophosphate(3-)	[PO5](3-)	110.97076	MPNNOLHYOHFJKL-UHFFFAOYSA-K	phosphoroperoxoate	[PO3(OO)](3-)	peroxyphosphate	O5P	[O-]OP([O-])([O-])=O	InChI=1S/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)/p-3				gmelin	164368;	;formula	O5P
chebi:91695				N-[2-(tert-butylamino)-2-oxo-1-(3-pyridinyl)ethyl]-N-(4-tert-butylphenyl)-5-oxazolecarboxamide		MRJDBDRLINRLIW-UHFFFAOYSA-N	434.532	InChI=1S/C25H30N4O3/c1-24(2,3)18-9-11-19(12-10-18)29(23(31)20-15-27-16-32-20)21(17-8-7-13-26-14-17)22(30)28-25(4,5)6/h7-16,21H,1-6H3,(H,28,30)	C25H30N4O3	CC(C)(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)C3=CN=CO3				lincs	LSM-1540;	;formula	C25H30N4O3
chebi:85780				N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphoethanolamine		C27H44NO7P	InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)28-22-23-34-36(32,33)35-25-26(30)24-29/h3-4,6-7,9-10,12-13,15-16,18-19,26,29-30H,2,5,8,11,14,17,20-25H2,1H3,(H,28,31)(H,32,33)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t26-/m1/s1	(2R)-2,3-dihydroxypropyl 2-{[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino}ethyl hydrogen phosphate	YLEKZMUIJDSEKO-PAUXXPOVSA-N	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(=O)NCCOP(O)(=O)OC[C@H](O)CO	525.61450		chebi:85658		formula	C27H44NO7P
chebi:116039				1-(3-fluorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C25H33FN4O4/c1-16-13-29(3)17(2)15-34-22-12-20(28-25(32)27-19-8-6-7-18(26)11-19)9-10-21(22)24(31)30(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17-,23+/m1/s1	472.553	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C	C25H33FN4O4	IAEXBJMXVKONHW-QZMQVMSPSA-N		chebi:24995		lincs	LSM-27495;	;formula	C25H33FN4O4
chebi:35534				5alpha-furostan		InChI=1S/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3/t18-,19-,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1	5alpha-furostan	[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])OC(CCC(C)C)[C@@H](C)[C@]34[H])[C@]1([H])CC2	CTYOUOHIEXEYAW-IJOMSEEBSA-N	386.65354	C27H46O		chebi:24130		beilstein	21375;	;formula	C27H46O
chebi:20302				4-acetamido-2-amino-6-nitrotoluene		N-(3-amino-4-methyl-5-nitrophenyl)acetamide	209.20190	InChI=1S/C9H11N3O3/c1-5-8(10)3-7(11-6(2)13)4-9(5)12(14)15/h3-4H,10H2,1-2H3,(H,11,13)	VVBFFAYCAFLAAG-UHFFFAOYSA-N	C9H11N3O3	4-acetylamino-2-amino-6-nitrotoluene	CC(=O)Nc1cc(N)c(C)c(c1)[N+]([O-])=O		chebi:22160		kegg	C16420;	;reaxys	3314627;	;formula	C9H11N3O3
chebi:114955				N-(3-carbamoyl-5-propyl-2-thiophenyl)-2-oxolanecarboxamide		C13H18N2O3S	CCCC1=CC(=C(S1)NC(=O)C2CCCO2)C(=O)N	InChI=1S/C13H18N2O3S/c1-2-4-8-7-9(11(14)16)13(19-8)15-12(17)10-5-3-6-18-10/h7,10H,2-6H2,1H3,(H2,14,16)(H,15,17)	282.360	GLEKPBDUBXWOAQ-UHFFFAOYSA-N				lincs	LSM-26417;	;formula	C13H18N2O3S
chebi:131443				phosphatidylserine 18:0		phosphatidyl-L-serine(18:0)	PS 18:0	phosphatidylserine(18:0)	C24H46NO10P	phosphatidyl-L-serine 18:0	PS(18:0)	[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*	539.597		chebi:11750		formula	C24H46NO10P
chebi:28047		chebi:1708	chebi:20233		5beta-cholestane-3alpha,7alpha-diol		3alpha,7alpha-dihydroxy-5beta-cholestane	5beta-Cholestane-3alpha,7alpha-diol	3alpha,7alpha-Dihydroxy-5beta-cholestane	APYVEUGLZHAHDJ-TVRYRFOISA-N	Dihydroxycoprostane	C27H48O2	404.66882	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C	5beta-cholestane-3alpha,7alpha-diol	InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1		chebi:36835		cas	3862-26-8;	;kegg	C05452;	;formula	C27H48O2;	;lipid_maps_instance	LMST04030109
chebi:93425				2-methoxybenzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		430.478	COC1=CC=CC=C1C(=O)OCC#CCSC2=NN=C(O2)C3=CC=CC4=CC=CC=C43	OAQSAGQLIQQSON-UHFFFAOYSA-N	C24H18N2O4S	InChI=1S/C24H18N2O4S/c1-28-21-14-5-4-12-20(21)23(27)29-15-6-7-16-31-24-26-25-22(30-24)19-13-8-10-17-9-2-3-11-18(17)19/h2-5,8-14H,15-16H2,1H3		chebi:25238		lincs	LSM-3824;	;formula	C24H18N2O4S
chebi:74535				N-[(15Z)-tetracosenoyl]sphing-4-enine-1-phosphocholine		SM(d18:1/24:1(15Z))	C24:1 Sphingomyelin	C47H93N2O6P	(2S,3R,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enoylamino]octadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	WKZHECFHXLTOLJ-QYKFWSDSSA-N	InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h20-21,38,40,45-46,50H,6-19,22-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b21-20-,40-38+/t45-,46+/m0/s1	813.22490	[H][C@@](O)(\\C=C\\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC	N-(15Z-tetracosenoyl)-sphing-4-enine-1-phosphocholine	N-(15Z-tetracosenoyl)sphing-4-enine-1-phosphocholine		chebi:83172	chebi:17636	chebi:72534		hmdb	HMDB12107;	;pmid	24362891;	;formula	C47H93N2O6P;	;lipid_maps_instance	LMSP03010007
chebi:131832				1,2-di-[(11Z)-octadecenoyl]glycerol		O(C(CO)COC(CCCCCCCCC/C=C\\CCCCCC)=O)C(CCCCCCCCC/C=C\\CCCCCC)=O	620.987	C39H72O5	DG(36:2)	1,2-di-[(11Z)-octadec-11-enoyl]glycerol	3-hydroxypropane-1,2-diyl (11Z,11'Z)di-octadec-11-enoate	JQTCHIYVEDEVBR-VMNXYWKNSA-N	InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,37,40H,3-12,17-36H2,1-2H3/b15-13-,16-14-	DG(18:1(11Z)/18:1(11Z)/0:0)	DG(18:1/18:1/0:0)		chebi:49172	chebi:85701		formula	C39H72O5
chebi:42088				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-beta-D-glucosamine	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc	H type 2	InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-8(4-23)33-18(31)9(12(16)27)21-6(2)24/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1	H type II	529.48960	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	C20H35NO15	Fuca1-2Galb1-4GlcNAcb	human blood group H type 2 trisaccharide	PHTAQVMXYWFMHF-QVPNGJTFSA-N		chebi:62263		pmid	8737251	9287311	10573857	8279016	7510273	8675304	25568069	19443021;	;formula	C20H35NO15;	;reaxys	8528785
chebi:4975				famotidine		famotidina	famotidinum	XUFQPHANEAPEMJ-UHFFFAOYSA-N	NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1	InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)	Pepcid	N-Sulfamoyl-3-((2-guanidinothiazol-4-yl)methylthio)propionamide	C8H15N7O2S3	337.44868	famotidine	3-(((2-((Diaminomethylene)amino)-4-thiazolyl)methyl)thio)-N(sup 2)-sulfamoylpropionamidine	3-(((2-((Aminoiminomethyl)amino)-4-thiazolyl)methyl)thio)-N-(aminosulfonyl)propanimidamide	N'-(aminosulfonyl)-3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide	(1-Amino-3-(((2-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)propylidene)sulfamide		chebi:35358		wikipedia	Famotidine;	;beilstein	5767271;	;lincs	LSM-5201;	;kegg	D00318;	;formula	C8H15N7O2S3;	;cas	76824-35-6;	;drugbank	DB00927
chebi:119189				LSM-30638		IDJKSNHJPUPXKA-BOYVUMAVSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C)C5=CC=CC=C5N2C)[C@H](C)CO	589.747	C33H39N3O5S	InChI=1S/C33H39N3O5S/c1-22-11-10-13-26(17-22)42(39,40)34(4)19-30-23(2)18-36(24(3)20-37)33(38)32-31(27-14-7-6-12-25(27)21-41-30)28-15-8-9-16-29(28)35(32)5/h6-17,23-24,30,37H,18-21H2,1-5H3/t23-,24-,30-/m1/s1		chebi:46867		lincs	LSM-30638;	;formula	C33H39N3O5S
chebi:87496				octyl formate		C9H18O2	158.23800	Octyl methanoate	octyl formate	InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-11-9-10/h9H,2-8H2,1H3	AVBRYQRTMPHARE-UHFFFAOYSA-N	CCCCCCCCOC=O	n-Octyl formate		chebi:52343		hmdb	HMDB38603;	;formula	C9H18O2;	;lipid_maps_instance	LMFA07010980;	;cas	112-32-3;	;reaxys	1755259;	;pmid	12710734
chebi:106072				N-[5-(diethylsulfamoyl)-2-(4-morpholinyl)phenyl]-2-oxo-1-benzopyran-3-carboxamide		485.555	CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)N2CCOCC2)NC(=O)C3=CC4=CC=CC=C4OC3=O	KQTVBGCJXVWNLM-UHFFFAOYSA-N	InChI=1S/C24H27N3O6S/c1-3-27(4-2)34(30,31)18-9-10-21(26-11-13-32-14-12-26)20(16-18)25-23(28)19-15-17-7-5-6-8-22(17)33-24(19)29/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,25,28)	C24H27N3O6S				lincs	LSM-17433;	;formula	C24H27N3O6S
chebi:12952				aldehydo-D-galacturonate		C6H9O7	IAJILQKETJEXLJ-RSJOWCBRSA-M	193.13150	D-Galacturonate	D-galacturonate	[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O	aldehydo-D-galacturonate	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4+,5-/m0/s1		chebi:24175		kegg	C00333;	;formula	C6H9O7
chebi:95172				[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-4-quinolinyl)methanol		COC1=CC2=C(C=CN=C2C=C1)C([C@H]3CC4CCN3C[C@@H]4C=C)O	InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20?/m0/s1	324.418	LOUPRKONTZGTKE-BEFZOFJQSA-N	C20H24N2O2				lincs	LSM-6452;	;formula	C20H24N2O2
chebi:74196				N-henicosanoyl-4-hydroxy-15-methylhexadecasphinganine		612.02230	C38H77NO4	InChI=1S/C38H77NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-37(42)39-35(33-40)38(43)36(41)31-28-25-22-20-19-21-24-27-30-34(2)3/h34-36,38,40-41,43H,4-33H2,1-3H3,(H,39,42)/t35-,36+,38-/m0/s1	N-heneicosanoyl-4-hydroxy-15-methylhexadecahydrosphingosine	IZACTWNYDHZBGG-BEAALGTASA-N	N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]henicosanamide	CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C		chebi:71234		formula	C38H77NO4
chebi:100110				(2S,3S,3aR,9bR)-N-(cyclohexylmethyl)-1-(2-cyclopropyl-1-oxoethyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		ZDTYRDGQWDVLBB-JRSMBCBASA-N	C24H33N3O4	427.537	C1CCC(CC1)CNC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@@H]3N2C(=O)CC5CC5)CO	InChI=1S/C24H33N3O4/c28-14-18-17-13-26-19(7-4-8-20(26)29)22(17)27(21(30)11-15-9-10-15)23(18)24(31)25-12-16-5-2-1-3-6-16/h4,7-8,15-18,22-23,28H,1-3,5-6,9-14H2,(H,25,31)/t17-,18-,22+,23-/m0/s1		chebi:22475		lincs	LSM-11489;	;formula	C24H33N3O4
chebi:111228				2-[[2-furanyl(oxo)methyl]amino]-4,5-dimethoxybenzoic acid [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] ester		COC1=C(C=C(C(=C1)C(=O)OCC(=O)NC2=C(C=C(C=N2)Cl)Cl)NC(=O)C3=CC=CO3)OC	DDBCUKBFZYQEJK-UHFFFAOYSA-N	InChI=1S/C21H17Cl2N3O7/c1-30-16-7-12(14(8-17(16)31-2)25-20(28)15-4-3-5-32-15)21(29)33-10-18(27)26-19-13(23)6-11(22)9-24-19/h3-9H,10H2,1-2H3,(H,25,28)(H,24,26,27)	C21H17Cl2N3O7	494.282				lincs	LSM-22684;	;formula	C21H17Cl2N3O7
chebi:122222				N-[(2R,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		C1CCC(C1)(C2=CN(N=N2)CC[C@H]3CC[C@H]([C@@H](O3)CO)NC(=O)C4CCOCC4)O	INOAIBAAQYWPCB-KURKYZTESA-N	C21H34N4O5	InChI=1S/C21H34N4O5/c26-14-18-17(22-20(27)15-6-11-29-12-7-15)4-3-16(30-18)5-10-25-13-19(23-24-25)21(28)8-1-2-9-21/h13,15-18,26,28H,1-12,14H2,(H,22,27)/t16-,17-,18+/m1/s1	422.519				lincs	LSM-33665;	;formula	C21H34N4O5
chebi:99737				LSM-11116		InChI=1S/C32H39N3O4/c1-22-18-35(23(2)20-36)31(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-39-30(22)19-34(4)32(38)33-24(3)25-12-6-5-7-13-25/h5-17,22-24,30,36H,18-21H2,1-4H3,(H,33,38)/t22-,23-,24+,30-/m0/s1	C32H39N3O4	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@H](C)C4=CC=CC=C4)[C@@H](C)CO	VBARFQGDBKSOKL-WAHOFHFDSA-N	529.671				lincs	LSM-11116;	;formula	C32H39N3O4
chebi:16663		chebi:26175	chebi:10634	chebi:12839		poly-cis-polyprenyl diphosphate		C5H12O7P2(C5H8)n	poly-cis-Polyprenyl diphosphate	poly-cis-polyprenyl diphosphates		chebi:37531		kegg	C04093;	;formula	C5H12O7P2(C5H8)n
chebi:133030				gamma-Glu-Trp(1-)		[NH3+][C@H](C([O-])=O)CCC(=O)N[C@H](C(=O)[O-])CC1=CNC2=C1C=CC=C2	L-gamma-Glu-L-Trp(1-)	(2S)-2-azaniumyl-5-{[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino}-5-oxopentanoate	CATMPQFFVNKDEY-AAEUAGOBSA-M	InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/p-1/t11-,13-/m0/s1	C16H18N3O5	332.332	L-gamma-glutamyl-L-tryptophan(1-)	gamma-glutamyltryptophan				formula	C16H18N3O5
chebi:114965				3-[3-[4-(3-chlorophenyl)-1-piperazinyl]-3-oxopropyl]-4-pyrido[2,3-d]pyrimidinone		IVUZTMUESOXDNZ-UHFFFAOYSA-N	C1CN(CCN1C2=CC(=CC=C2)Cl)C(=O)CCN3C=NC4=C(C3=O)C=CC=N4	397.859	C20H20ClN5O2	InChI=1S/C20H20ClN5O2/c21-15-3-1-4-16(13-15)24-9-11-25(12-10-24)18(27)6-8-26-14-23-19-17(20(26)28)5-2-7-22-19/h1-5,7,13-14H,6,8-12H2				lincs	LSM-26427;	;formula	C20H20ClN5O2
chebi:69484				Thailandepsin B		MUNWAZFRKGVMPQ-GXBRVVMWSA-N	C24H39N3O6S2	InChI=1S/C24H39N3O6S2/c1-4-6-10-17-23(31)26-18-14-35-34-11-8-7-9-16(12-20(29)25-17)33-21(30)13-19(28)22(15(3)5-2)27-24(18)32/h7,9,15-19,22,28H,4-6,8,10-14H2,1-3H3,(H,25,29)(H,26,31)(H,27,32)/b9-7+/t15-,16+,17+,18+,19-,22-/m0/s1	529.71300	CCCC[C@H]1NC(=O)C[C@@H]2OC(=O)C[C@H](O)[C@@H](NC(=O)[C@@H](CSSCC\\C=C\\2)NC1=O)[C@@H](C)CC	(1S,5S,6R,9S,15E,20R)-6-[(2S)-2-Butanyl]-20-butyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone		chebi:35213		pmid	21793558;	;formula	C24H39N3O6S2
chebi:61151				poly-ADP-D-ribose		pADPr	poly(adenosine diphosphate ribose)	C30H44N10O27P4.(C15H21N5O13P2)n				pmid	6206890	10455009;	;formula	C30H44N10O27P4.(C15H21N5O13P2)n
chebi:111731				(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		VYDAAMPIABWJJO-SEPYTNNBSA-N	494.455	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	InChI=1S/C25H33Cl2N3O3/c1-16-12-30(17(2)15-31)25(32)19-7-6-8-22(28(3)4)24(19)33-23(16)14-29(5)13-18-9-10-20(26)21(27)11-18/h6-11,16-17,23,31H,12-15H2,1-5H3/t16-,17-,23-/m1/s1	C25H33Cl2N3O3		chebi:23697		lincs	LSM-23145;	;formula	C25H33Cl2N3O3
chebi:30365				cyclopropane		ciclopropano	InChI=1S/C3H6/c1-2-3-1/h1-3H2	cyclopropane	42.07974	C3H6	Cyclopropan	C1CC1	trimethylene	LVZWSLJZHVFIQJ-UHFFFAOYSA-N	Zyklopropan	cyclopropanum				wikipedia	Cyclopropane;	;cas	75-19-4;	;formula	C3H6;	;gmelin	635;	;beilstein	605256;	;reaxys	605256;	;pmid	24421247	17647322
chebi:45116		chebi:38979	chebi:45111		Ro 320-1195		[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE	IJDQETGUEUJVTB-HNNXBMFYSA-N	371.36244	[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl](3-{[(2S)-2,3-dihydroxypropyl]oxy}phenyl)methanone	InChI=1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1	Ro-320-1195	Nc1c(cnn1-c1ccc(F)cc1)C(=O)c1cccc(OC[C@@H](O)CO)c1	C19H18FN3O4				beilstein	10477862;	;drugbank	DB08424;	;pdbechem	PQB;	;reaxys	10477862;	;formula	371.36244	C19H18FN3O4
chebi:37870				(2S)-octan-2-ol		130.22792	(S)-(+)-2-octanol	d-octan-2-ol	(2S)-octan-2-ol	InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m0/s1	(2S)-2-octanol	C8H18O	CCCCCC[C@H](C)O	SJWFXCIHNDVPSH-QMMMGPOBSA-N	(S)-2-octanol		chebi:37869		cas	6169-06-8;	;beilstein	1719323	3587249	4229684;	;gmelin	602006;	;formula	C8H18O
chebi:118967				[(2S,3S,6S)-3-amino-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-2-oxanyl]methanol		268.356	C13H24N4O2	AIKIVRCBRFVMON-GMXVVIOVSA-N	CC(C)C1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@H](O2)CO)N	InChI=1S/C13H24N4O2/c1-9(2)12-7-17(16-15-12)6-5-10-3-4-11(14)13(8-18)19-10/h7,9-11,13,18H,3-6,8,14H2,1-2H3/t10-,11-,13+/m0/s1				lincs	LSM-30416;	;formula	C13H24N4O2
chebi:31031				(13S)-13-dihydrodaunorubicin		COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)[C@H](C)O	HJEZFVLKJYFNQW-PRFXOSGESA-N	529.53570	C27H31NO10	InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/t10-,11-,14-,16-,17-,22+,27-/m0/s1	(1S,3S)-3,5,12-trihydroxy-3-[(1S)-1-hydroxyethyl]-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside		chebi:31059		kegg	C12433;	;reaxys	6773803;	;formula	C27H31NO10;	;lipid_maps_instance	LMPK13050005
chebi:95995				N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide		539.645	InChI=1S/C28H33N3O6S/c1-19-16-31(20(2)18-32)38(34,35)27-12-11-21(23-9-5-6-10-24(23)36-4)14-25(27)37-26(19)17-30(3)28(33)22-8-7-13-29-15-22/h5-15,19-20,26,32H,16-18H2,1-4H3/t19-,20-,26+/m1/s1	ZKVMCHGVVVSISB-KYTVRQNUSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)C(=O)C4=CN=CC=C4)[C@H](C)CO	C28H33N3O6S		chebi:25529		lincs	LSM-7374;	;formula	C28H33N3O6S
chebi:97869				(3S,6aR,8S,10aR)-8-[2-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-hydroxy-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		CCCNC(=O)N1C[C@@H](COC[C@H]2[C@H]1CC[C@H](O2)CC(=O)N[C@H]3CCN(C3)CC4=CC=CC=C4)O	C26H40N4O5	WWAGOAOIMIOBRQ-NLPWIYRPSA-N	InChI=1S/C26H40N4O5/c1-2-11-27-26(33)30-16-21(31)17-34-18-24-23(30)9-8-22(35-24)13-25(32)28-20-10-12-29(15-20)14-19-6-4-3-5-7-19/h3-7,20-24,31H,2,8-18H2,1H3,(H,27,33)(H,28,32)/t20-,21-,22-,23+,24-/m0/s1	488.621				lincs	LSM-9248;	;formula	C26H40N4O5
chebi:86682				lignin cw compound-126		COC1=CC=CC=C1OCC(C=2C=CC(=C(C2)OC)O)O	InChI=1S/C16H18O5/c1-19-14-5-3-4-6-15(14)21-10-13(18)11-7-8-12(17)16(9-11)20-2/h3-9,13,17-18H,10H2,1-2H3	ZPIOAIZFZHCRJL-UHFFFAOYSA-N	290.115423676	C16H18O5		chebi:51683		formula	C16H18O5
chebi:38745				pentahydroxyflavanone		pentahydroxyflavanone	pentahydroxyflavanones		chebi:24697		formula	
chebi:73671				Trp-Ala-Asp		WAD	L-Trp-L-Ala-L-Asp	390.39050	OETOOJXFNSEYHQ-WFBYXXMGSA-N	L-tryptophyl-L-alanyl-L-aspartic acid	W-A-D	InChI=1S/C18H22N4O6/c1-9(16(25)22-14(18(27)28)7-15(23)24)21-17(26)12(19)6-10-8-20-13-5-3-2-4-11(10)13/h2-5,8-9,12,14,20H,6-7,19H2,1H3,(H,21,26)(H,22,25)(H,23,24)(H,27,28)/t9-,12-,14-/m0/s1	C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(O)=O	C18H22N4O6		chebi:47923		formula	C18H22N4O6
chebi:28580		chebi:1572	chebi:20102		3-mercaptolactic acid		L-3-mercaptolactic acid	(R)-3-mercaptolactic acid	C3H6O3S	(2R)-2-hydroxy-3-sulfanylpropanoic acid	(R)-2-hydroxy-3-mercaptopropanoic acid	122.14300	(R)-3-Mercaptolactate	O[C@@H](CS)C(O)=O	OLQOVQTWRIJPRE-REOHCLBHSA-N	(R)-2-hydroxy-3-sulfanylpropanoic acid	3-Mercaptolactate	InChI=1S/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/t2-/m0/s1	L-3-Mercaptolactate		chebi:17893	chebi:28358		kegg	C05823;	;reaxys	5727206;	;formula	C3H6O3S
chebi:49179				cis-3,4-didehydroadipoyl-CoA		VYSXESTVCZRDBA-LNGKRSAJSA-N	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C/CC(O)=O	C27H42N7O19P3S	cis-3,4-dehydroadipyl-CoA	InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b4-3-/t15-,20-,21-,22+,26-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z)-5-carboxypent-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	893.64544		chebi:27773		formula	C27H42N7O19P3S
chebi:107090				2-[[2-[[4-hydroxy-6-oxo-5-(phenylmethyl)-1H-pyrimidin-2-yl]thio]-1-oxoethyl]amino]-4-methyl-5-thiazolecarboxylic acid ethyl ester		460.530	C20H20N4O5S2	QUQPWHIAVSOQNF-UHFFFAOYSA-N	CCOC(=O)C1=C(N=C(S1)NC(=O)CSC2=NC(=C(C(=O)N2)CC3=CC=CC=C3)O)C	InChI=1S/C20H20N4O5S2/c1-3-29-18(28)15-11(2)21-20(31-15)22-14(25)10-30-19-23-16(26)13(17(27)24-19)9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,21,22,25)(H2,23,24,26,27)		chebi:33859		lincs	LSM-18444;	;formula	C20H20N4O5S2
chebi:85235				gamma-caprolactone		5-ethyloxolan-2-one	JBFHTYHTHYHCDJ-UHFFFAOYSA-N	CCC1CCC(=O)O1	5-Ethyltetrahydro-2-furanone	Dihydro-5-ethyl-2(3H)-furanone	4-Hydroxyhexanoic acid lactone	gamma-Ethylbutyrolactone	4-Ethyl-4-butanolide	114.14240	gamma-Hexanolactone	InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3	4-Hexanolide	C6H10O2	gamma-Ethyl-n-butyrolactone	6-Caprolactone		chebi:22950		cas	695-06-7;	;hmdb	HMDB03843;	;pmid	22085026	21288487;	;formula	C6H10O2;	;reaxys	107260
chebi:383703				3,6-diamino-10-methylacridinium chloride		acriflavine	KKAJSJJFBSOMGS-UHFFFAOYSA-N	InChI=1S/C14H13N3.ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;/h2-8H,1H3,(H3,15,16);1H	trypaflavine	C14H14ClN3	259.73400	C.I. 46000	[Cl-].C[n+]1c2cc(N)ccc2cc2ccc(N)cc12	3,6-diamino-10-methylacridinium chloride				cas	86-40-8;	;reaxys	3579028;	;formula	C14H14ClN3;	;pmid	6737429
chebi:124847				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		DCRGCXQGWLPIKW-CZBREUMFSA-N	InChI=1S/C31H37N5O6/c1-20-17-36(21(2)19-37)29(38)16-23-15-25(33-30(39)22-11-13-32-14-12-22)7-10-27(23)42-28(20)18-35(3)31(40)34-24-5-8-26(41-4)9-6-24/h5-15,20-21,28,37H,16-19H2,1-4H3,(H,33,39)(H,34,40)/t20-,21-,28-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	C31H37N5O6	575.657				lincs	LSM-36289;	;formula	C31H37N5O6
chebi:118816				2-[(2R,3R,6S)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		C15H18FNO6S	359.372	InChI=1S/C15H18FNO6S/c1-22-15(19)8-10-6-7-12(13(9-18)23-10)17-24(20,21)14-5-3-2-4-11(14)16/h2-7,10,12-13,17-18H,8-9H2,1H3/t10-,12-,13+/m1/s1	CZGVFFSNBHAYON-RTXFEEFZSA-N	COC(=O)C[C@H]1C=C[C@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2F		chebi:35358		lincs	LSM-30265;	;formula	C15H18FNO6S
chebi:44969				1-tert-butyl-3-[2-\{[4-(diethylamino)butyl]amino\}-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea		1-tert-butyl-3-[2-{[4-(diethylamino)butyl]amino}-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea	C28H41N7O3	523.67052	1-TERT-BUTYL-3-[6-(3,5-DIMETHOXY-PHENYL)-2-(4-DIETHYLAMINO-BUTYLAMINO)-PYRIDO[2,3-D]PYRIMIDIN-7-YL]-UREA				pdbechem	PD1;	;formula	C28H41N7O3
chebi:114852				6-hydroxy-1-(3-hydroxypropyl)-4-methyl-2-oxo-5-(1-piperidinylmethyl)-3-pyridinecarbonitrile		SUHNLTKVHGUCDT-UHFFFAOYSA-N	305.373	InChI=1S/C16H23N3O3/c1-12-13(10-17)15(21)19(8-5-9-20)16(22)14(12)11-18-6-3-2-4-7-18/h20,22H,2-9,11H2,1H3	CC1=C(C(=O)N(C(=C1CN2CCCCC2)O)CCCO)C#N	C16H23N3O3		chebi:18379		lincs	LSM-26314;	;formula	C16H23N3O3
chebi:79589				4,4'-(Butane-1,1-diyl)diphenol		CCCC(c1ccc(O)cc1)c1ccc(O)cc1	GXDIDDARPBFKNG-UHFFFAOYSA-N	C16H18O2	242.31290	1,1-Bis(4-hydroxyphenyl)butane	InChI=1S/C16H18O2/c1-2-3-16(12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,16-18H,2-3H2,1H3				kegg	C15069;	;formula	C16H18O2
chebi:89402				DG(24:0/14:0/0:0)		DG(24:0/14:0)	Diacylglycerol	Diglyceride	(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl tetracosanoate	DG(38:0)	FJCHOCNTBKOXQW-KDXMTYKHSA-N	653.072	Diacylglycerol(24:0/14:0)	Diacylglycerol(38:0)	DAG(38:0)	C([C@@](COC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O	InChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-25-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3/t39-/m0/s1	C41H80O5	DAG(24:0/14:0)	1-Lignoceroyl-2-myristoyl-sn-glycerol		chebi:18035		hmdb	HMDB07791;	;pmid	20671299;	;formula	C41H80O5
chebi:98095				LSM-9474		C32H38N4O5	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C32H38N4O5/c1-19-15-36(20(2)17-37)32(39)30-29(25-13-9-10-14-26(25)35(30)6)24-12-8-7-11-23(24)18-40-27(19)16-34(5)31(38)28-21(3)33-41-22(28)4/h7-14,19-20,27,37H,15-18H2,1-6H3/t19-,20-,27-/m0/s1	558.669	LBGXIXNVJUEMSO-OSOCVKALSA-N		chebi:46867		lincs	LSM-9474;	;formula	C32H38N4O5
chebi:83541				perfluorodecyl phosphate		3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl dihydrogen phosphate	OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	544.09890	MIABSAQIFYEDJP-UHFFFAOYSA-N	InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)	C10H6F17O4P				reaxys	11121027;	;formula	C10H6F17O4P
chebi:78345				D-ribofuranose-2,5-bisphosphate(4-)		2,5-di-O-phosphonato-D-ribofuranose	D-ribofuranose 2,5-bisphosphate	IPSYCGBKVMUNSL-SOOFDHNKSA-J	OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O	InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(7)4(3)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/p-4/t2-,3-,4-,5?/m1/s1	C5H8O11P2	306.06010				pmid	24147537;	;formula	C5H8O11P2;	;metacyc	CPD-15894
chebi:111970				4-fluoro-N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C	PXVIPBIFKVRXRA-HKARXFIJSA-N	457.539	InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-12-20(27-24(30)18-6-8-19(26)9-7-18)10-11-21(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17-,23+/m0/s1	C25H32FN3O4		chebi:24995		lincs	LSM-23383;	;formula	C25H32FN3O4
chebi:58473				codeinone(1+)		[H][C@]12C=CC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1[NH+](C)CC[C@@]23c45	InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/p+1/t11-,12+,17-,18-/m0/s1	codeinone	XYYVYLMBEZUESM-CMKMFDCUSA-O	C18H20NO3	3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-17-ium-6-one	codeinone cation	298.35630				formula	C18H20NO3
chebi:108366				(2S)-2-[[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-1-oxobutyl]-4-piperidinyl]-oxomethyl]amino]-2-phenylacetic acid		C26H33N3O6S	BUKIYBRHWQNVOV-GOTSBHOMSA-N	515.624	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](C(C)C)C(=O)N2CCC(CC2)C(=O)N[C@@H](C3=CC=CC=C3)C(=O)O	InChI=1S/C26H33N3O6S/c1-17(2)22(28-36(34,35)21-11-9-18(3)10-12-21)25(31)29-15-13-20(14-16-29)24(30)27-23(26(32)33)19-7-5-4-6-8-19/h4-12,17,20,22-23,28H,13-16H2,1-3H3,(H,27,30)(H,32,33)/t22-,23-/m0/s1		chebi:16670		lincs	LSM-19742;	;formula	C26H33N3O6S
chebi:116159				N-[[[2-(2-naphthalenyloxy)-1-oxopropyl]hydrazo]-sulfanylidenemethyl]-2-furancarboxamide		CC(C(=O)NNC(=S)NC(=O)C1=CC=CO1)OC2=CC3=CC=CC=C3C=C2	QKKQANBQYRPLBU-UHFFFAOYSA-N	C19H17N3O4S	InChI=1S/C19H17N3O4S/c1-12(26-15-9-8-13-5-2-3-6-14(13)11-15)17(23)21-22-19(27)20-18(24)16-7-4-10-25-16/h2-12H,1H3,(H,21,23)(H2,20,22,24,27)	383.423				lincs	LSM-27615;	;formula	C19H17N3O4S
chebi:15527		chebi:4763	chebi:23900	chebi:14432		icosanoyl-CoA		1062.04900	CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	arachidoyl-CoA	JYLSVNBJLYCSSW-IBYUJNRCSA-N	Arachidoyl-CoA	eicosanoyl-CoA	InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34-,35-,36+,40-/m1/s1	C41H74N7O17P3S	Eicosanoyl-CoA	3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(icosanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)		chebi:33184	chebi:85348		kegg	C02041;	;hmdb	HMDB04258;	;formula	C41H74N7O17P3S;	;lipid_maps_instance	LMFA07050006;	;reaxys	20635662;	;pmid	3579296
chebi:113923				2-(dimethylamino)-N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		BYBGYSIHVXXZCT-NNMXDRDESA-N	C24H37N3O5S	479.635	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)CN(C)C)C)[C@H](C)CO	InChI=1S/C24H37N3O5S/c1-7-8-9-10-20-11-12-23-21(13-20)32-22(15-26(6)24(29)16-25(4)5)18(2)14-27(19(3)17-28)33(23,30)31/h11-13,18-19,22,28H,7-8,14-17H2,1-6H3/t18-,19+,22+/m0/s1				lincs	LSM-25355;	;formula	C24H37N3O5S
chebi:112006				N-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		CVHVMLMNHJNHLJ-ISCCLHIJSA-N	C29H39N3O4	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	493.639	InChI=1S/C29H39N3O4/c1-20-16-32(17-23-10-11-23)21(2)19-36-26-13-12-24(30-28(33)14-22-8-6-5-7-9-22)15-25(26)29(34)31(3)18-27(20)35-4/h5-9,12-13,15,20-21,23,27H,10-11,14,16-19H2,1-4H3,(H,30,33)/t20-,21+,27-/m0/s1		chebi:24995		lincs	LSM-23419;	;formula	C29H39N3O4
chebi:84915				20-methylhenicosan-1-ol		20-methylhenicosan-1-ol	InChI=1S/C22H46O/c1-22(2)20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23/h22-23H,3-21H2,1-2H3	C22H46O	326.60000	CC(C)CCCCCCCCCCCCCCCCCCCO	BTDOKCKNOMJKRY-UHFFFAOYSA-N		chebi:77396		reaxys	1770520;	;formula	C22H46O
chebi:116313				N-[1-(3-pyridinyl)ethylideneamino]-2-furancarboxamide		RHGWLXYGNFWRFV-UHFFFAOYSA-N	229.235	C12H11N3O2	InChI=1S/C12H11N3O2/c1-9(10-4-2-6-13-8-10)14-15-12(16)11-5-3-7-17-11/h2-8H,1H3,(H,15,16)	CC(=NNC(=O)C1=CC=CO1)C2=CN=CC=C2		chebi:36055		lincs	LSM-27768;	;formula	C12H11N3O2
chebi:131161				(2S)-2-[[2-(3,5-difluorophenyl)-1-oxoethyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide		JNGZXGGOCLZBFB-IVCQMTBJSA-N	InChI=1S/C27H24F2N4O3/c1-16(30-23(34)14-17-12-19(28)15-20(29)13-17)26(35)32-25-27(36)33(2)22-11-7-6-10-21(22)24(31-25)18-8-4-3-5-9-18/h3-13,15-16,25H,14H2,1-2H3,(H,30,34)(H,32,35)/t16-,25+/m0/s1	C[C@@H](C(=O)N[C@@H]1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=C3)C)NC(=O)CC4=CC(=CC(=C4)F)F	C27H24F2N4O3	490.502		chebi:16670		lincs	LSM-42757;	;formula	C27H24F2N4O3
chebi:47787		chebi:13773	chebi:19127	chebi:725		11-oxo steroid		11-oxosteroid	11-oxo steroids	11-Oxosteroid	11-oxosteroids		chebi:35789		kegg	C01985;	;formula	
chebi:107059				2-(2-bromophenyl)-2,3-dihydro-1H-perimidine		C17H13BrN2	InChI=1S/C17H13BrN2/c18-13-8-2-1-7-12(13)17-19-14-9-3-5-11-6-4-10-15(20-17)16(11)14/h1-10,17,19-20H	C1=CC=C(C(=C1)C2NC3=CC=CC4=C3C(=CC=C4)N2)Br	JENNJSGVTKUMQP-UHFFFAOYSA-N	325.203				lincs	LSM-18413;	;formula	C17H13BrN2
chebi:102347				N-[(4R,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide		485.549	C26H32FN3O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C	InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-11-10-19(28-25(32)20-8-6-7-9-22(20)27)12-21(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17-,24-/m1/s1	MJQDMCPXEXXQJL-HOZJOUCCSA-N		chebi:24995		lincs	LSM-13699;	;formula	C26H32FN3O5
chebi:49004		chebi:7410	chebi:21876		N-acetyl-LL-2,6-diaminopimelic acid		N2-Acetyl-LL-2,6-diaminopimelate	N2-Acetyl-LL-2,6-diaminoheptanedioate	KYVLWJXMCBZDRL-BQBZGAKWSA-N	N6-Acetyl-L-2,6-diaminoheptanedioate	C9H16N2O5	N6-Acetyl-LL-2,6-diaminopimelate	232.23382	CC(=O)N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O	N6-Acetyl-LL-2,6-diaminoheptanedioate	(2S,6S)-2-acetamido-6-aminoheptanedioic acid	N-Acetyl-LL-2,6-diaminoheptanedioate	N6-Acetyl-L-2,6-diaminopimelate	InChI=1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7-/m0/s1		chebi:36164		kegg	C04390;	;formula	C9H16N2O5
chebi:87757				N-carboxyglycine		UCWMWNHWCYYDTD-UHFFFAOYSA-N	C3H5NO4	N-carboxyglycine	119.076	InChI=1S/C3H5NO4/c5-2(6)1-4-3(7)8/h4H,1H2,(H,5,6)(H,7,8)	OC(=O)CNC(O)=O	(carboxyamino)acetic acid				reaxys	1759841;	;formula	C3H5NO4
chebi:30210				fluorophosphoric acid		OP(O)(F)=O	InChI=1S/FH2O3P/c1-5(2,3)4/h(H2,2,3,4)	Monofluorophosphoric acid	phosphorofluoridic acid	[PFO(OH)2]	H2PFO3	H2FO3P	DWYMPOCYEZONEA-UHFFFAOYSA-N	99.98624				cas	13537-32-1;	;gmelin	100863;	;formula	H2FO3P
chebi:98021				2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		C24H30N2O5	YXRWVZTUBKEEPU-ZNMLIKKZSA-N	InChI=1S/C24H30N2O5/c1-26(2)16-8-9-21-18(10-16)19-11-17(30-22(14-27)24(19)31-21)12-23(28)25-13-15-6-4-5-7-20(15)29-3/h4-10,17,19,22,24,27H,11-14H2,1-3H3,(H,25,28)/t17-,19-,22+,24+/m1/s1	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=C4OC	426.506				lincs	LSM-9400;	;formula	C24H30N2O5
chebi:58254				quercetin 3-sulfate(2-)		380.28300	InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)/p-2	C15H8O10S	DNAYVNOVGHZZLH-UHFFFAOYSA-L	Oc1ccc(cc1O)-c1oc2cc([O-])cc(O)c2c(=O)c1OS([O-])(=O)=O	2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxido-4-oxo-4H-chromen-3-yl sulfate	quercetin 3-sulfate dianion	quercetin 3-sulfate		chebi:58958		metacyc	CPD-1822;	;formula	C15H8O10S
chebi:111296				1-(4-amino-2-methyl-3-quinolinyl)ethanone		YFGFFNPPTDOYLI-UHFFFAOYSA-N	InChI=1S/C12H12N2O/c1-7-11(8(2)15)12(13)9-5-3-4-6-10(9)14-7/h3-6H,1-2H3,(H2,13,14)	200.237	C12H12N2O	CC1=NC2=CC=CC=C2C(=C1C(=O)C)N				lincs	LSM-22752;	;formula	C12H12N2O
chebi:90951				lumacaftor		UFSKUSARDNFIRC-UHFFFAOYSA-N	452.408	VX 809	VX-809	VRT 826809	InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31)	lumacaftor	C24H18F2N2O5	3-(6-{[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl]amino}-3-methylpyridin-2-yl)benzoic acid	VRT-826809	C1(C(NC2=CC=C(C(=N2)C3=CC(=CC=C3)C(O)=O)C)=O)(C4=CC5=C(C=C4)OC(O5)(F)F)CC1		chebi:22723		wikipedia	Lumacaftor;	;kegg	D10134;	;formula	C24H18F2N2O5;	;cas	936727-05-8;	;pmid	26581802	26417173	26567541	24771136	26506855	26718821	24973281	26510034	26510035	26071414	26416827	26492939	25981758;	;reaxys	12892616
chebi:123641				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	MUXVZPGXVBCMLC-DVHCVUMVSA-N	C29H40Cl2N4O4	579.559	InChI=1S/C29H40Cl2N4O4/c1-19-15-35(20(2)18-36)29(38)23-14-22(32-28(37)7-6-12-33(3)4)9-11-26(23)39-27(19)17-34(5)16-21-8-10-24(30)25(31)13-21/h8-11,13-14,19-20,27,36H,6-7,12,15-18H2,1-5H3,(H,32,37)/t19-,20-,27+/m1/s1		chebi:23697		lincs	LSM-35083;	;formula	C29H40Cl2N4O4
chebi:88055				(4-\{4-[2-(gamma-L-glutamylamino)ethyl]phenoxymethyl\}furan-2-yl)methanamine(1+)		NYIWEBCNBZGUSO-KRWDZBQOSA-O	(4-{4-[2-(gamma-L-glutamylamino)ethyl]phenoxymethyl}furan-2-yl)methanamine	376.428	C19H26N3O5	C(CNC(CC[C@@H](C(=O)[O-])[NH3+])=O)C1=CC=C(C=C1)OCC2=COC(=C2)C[NH3+]	(2S)-2-azaniumyl-5-{[2-(4-{[5-(azaniumylmethyl)furan-3-yl]methoxy}phenyl)ethyl]amino}-5-oxopentanoate	InChI=1S/C19H25N3O5/c20-10-16-9-14(12-27-16)11-26-15-3-1-13(2-4-15)7-8-22-18(23)6-5-17(21)19(24)25/h1-4,9,12,17H,5-8,10-11,20-21H2,(H,22,23)(H,24,25)/p+1/t17-/m0/s1				pmid	26100040;	;formula	C19H26N3O5;	;metacyc	CPD-7646
chebi:121803				4-(4-methylphenyl)-2-(3-nitrophenyl)-3-pyrazolamine		294.309	ZJRPZJNFUUXQMR-UHFFFAOYSA-N	InChI=1S/C16H14N4O2/c1-11-5-7-12(8-6-11)15-10-18-19(16(15)17)13-3-2-4-14(9-13)20(21)22/h2-10H,17H2,1H3	C16H14N4O2	CC1=CC=C(C=C1)C2=C(N(N=C2)C3=CC(=CC=C3)[N+](=O)[O-])N				lincs	LSM-33246;	;formula	C16H14N4O2
chebi:84602				all-trans-dodecaprenyl diphosphate(3-)		all-trans-dodecaprenyl pyrophosphate(3-)	992.35710	all-trans-dodecaprenyl diphosphate	InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/p-3/b50-27+,51-29+,52-31+,53-33+,54-35+,55-37+,56-39+,57-41+,58-43+,59-45+,60-47+	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O	WURMRKUXTPWSRM-GNZYJLLNSA-K	C60H97O7P2		chebi:58914		metacyc	CPD-9650;	;formula	C60H97O7P2
chebi:55362				(R)-azelastine		4-(4-chlorobenzyl)-2-[(4R)-1-methylazepan-4-yl]phthalazin-1(2H)-one	InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-/m1/s1	MBUVEWMHONZEQD-GOSISDBHSA-N	CN1CCC[C@H](CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O	C22H24ClN3O	381.89800		chebi:2950		formula	C22H24ClN3O
chebi:60015				2,3-dehydroacyl-CoA(4-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C[*]	a 2,3-dehydroacyl-CoA	816.54400	2,3-dehydroacyl-CoA tetraanion	C24H33N7O17P3SR		chebi:58342		formula	C24H33N7O17P3SR
chebi:114765				N-[4-(2,5-dimethyl-1-pyrrolyl)phenyl]benzamide		LAXJSLCWBAMXMV-UHFFFAOYSA-N	290.360	CC1=CC=C(N1C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3)C	InChI=1S/C19H18N2O/c1-14-8-9-15(2)21(14)18-12-10-17(11-13-18)20-19(22)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,20,22)	C19H18N2O		chebi:22702		lincs	LSM-26227;	;formula	C19H18N2O
chebi:57581				(S)-coclaurinium		C17H20NO3	(S)-coclaurinium cation	(S)-coclaurine	286.34560	InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/t15-/m0/s1	COc1cc2CC[NH2+][C@@H](Cc3ccc(O)cc3)c2cc1O	LVVKXRQZSRUVPY-HNNXBMFYSA-O	(1S)-7-hydroxy-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolinium				formula	C17H20NO3
chebi:103251				LSM-14595		448.467	InChI=1S/C21H21FN2O6S/c1-2-5-12-8-9-15-19-18(21(27)28)13(11-25)16(10-23(15)20(12)26)24(19)31(29,30)17-7-4-3-6-14(17)22/h2-9,13,16,18-19,25H,10-11H2,1H3,(H,27,28)/t13-,16-,18+,19+/m1/s1	YSPVRUAWSOLRRU-OLQIXAPSSA-N	CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3S(=O)(=O)C4=CC=CC=C4F)CN2C1=O)CO)C(=O)O	C21H21FN2O6S		chebi:35358		lincs	LSM-14595;	;formula	C21H21FN2O6S
chebi:85808				N,1-dipalmitoyl-sn-glycero-3-phosphoethanolamine		C37H74NO8P	N,1-dihexadecanoyl-sn-glycero-3-phosphoethanolamine	CCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC	InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)38-31-32-45-47(42,43)46-34-35(39)33-44-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,39H,3-34H2,1-2H3,(H,38,40)(H,42,43)/t35-/m1/s1	691.95910	VXNFVSFEDKCAHO-PGUFJCEWSA-N	(2R)-2,5-dihydroxy-5,10-dioxo-4,6-dioxa-9-aza-5lambda(5)-phosphapentacosan-1-yl hexadecanoate		chebi:85656		formula	C37H74NO8P
chebi:98688				2-[(2S,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C29H38N4O6S	IJWLFSVDDGQQHF-QNWDWTFCSA-N	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@H](CC[C@H](O3)CC(=O)N[C@H]4CCN(C4)CC5=CC=CC=C5)N(C2=O)C	570.702	InChI=1S/C29H38N4O6S/c1-3-40(36,37)31-21-9-12-26-24(15-21)29(35)32(2)25-11-10-23(39-27(25)19-38-26)16-28(34)30-22-13-14-33(18-22)17-20-7-5-4-6-8-20/h4-9,12,15,22-23,25,27,31H,3,10-11,13-14,16-19H2,1-2H3,(H,30,34)/t22-,23-,25-,27-/m0/s1		chebi:35358		lincs	LSM-10067;	;formula	C29H38N4O6S
chebi:124983				(2R,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[2-(4-morpholinyl)-1-oxoethyl]-2-azetidinecarbonitrile		395.496	InChI=1S/C23H29N3O3/c24-14-20-23(19-8-6-18(7-9-19)17-4-2-1-3-5-17)21(16-27)26(20)22(28)15-25-10-12-29-13-11-25/h4,6-9,20-21,23,27H,1-3,5,10-13,15-16H2/t20-,21+,23+/m0/s1	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)CN4CCOCC4)CO	FZARLNUCAVCJAO-QZNHQXDQSA-N	C23H29N3O3				lincs	LSM-36443;	;formula	C23H29N3O3
chebi:105770				2-(4-chloro-3,5-dimethylphenoxy)-N-[4-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]phenyl]acetamide		CC1=CC(=CC(=C1Cl)C)OCC(=O)NC2=CC=C(C=C2)N3CCN(CC3)C(=O)C4=CC=CO4	InChI=1S/C25H26ClN3O4/c1-17-14-21(15-18(2)24(17)26)33-16-23(30)27-19-5-7-20(8-6-19)28-9-11-29(12-10-28)25(31)22-4-3-13-32-22/h3-8,13-15H,9-12,16H2,1-2H3,(H,27,30)	C25H26ClN3O4	KSVBHJHFVTUERS-UHFFFAOYSA-N	467.946				lincs	LSM-17132;	;formula	C25H26ClN3O4
chebi:98451				2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-(phenylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		C23H25N3O6	InChI=1S/C23H25N3O6/c1-26-18-9-8-16(12-21(27)28)32-20(18)13-31-19-10-7-15(11-17(19)22(26)29)25-23(30)24-14-5-3-2-4-6-14/h2-7,10-11,16,18,20H,8-9,12-13H2,1H3,(H,27,28)(H2,24,25,30)/t16-,18+,20-/m0/s1	HJRBVKTVNLVVPO-HQRMLTQVSA-N	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4)CC(=O)O	439.462				lincs	LSM-9830;	;formula	C23H25N3O6
chebi:100816				N-[(5S,6R,9S)-8-benzoyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		537.648	InChI=1S/C30H39N3O6/c1-20-17-33(29(35)23-8-6-5-7-9-23)21(2)19-39-26-16-24(31-28(34)22-12-14-38-15-13-22)10-11-25(26)30(36)32(3)18-27(20)37-4/h5-11,16,20-22,27H,12-15,17-19H2,1-4H3,(H,31,34)/t20-,21+,27-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4	C30H39N3O6	ZEGIYGLHXRHVDM-PBDKAQRYSA-N		chebi:24995		lincs	LSM-12190;	;formula	C30H39N3O6
chebi:66775				Pordamacrine B, (rel)-		KJJSHRRLRCGALL-SNZIKGKMSA-N	C23H31NO4	[H][C@]12CCC3=C4[C@]([H])(CC3)[C@@H](C[C@]43[C@@]1(CO)C=C[C@]1([H])[C@H](C)CN(C2)[C@]31O)C(=O)OC	385.49650	InChI=1S/C23H31NO4/c1-13-10-24-11-15-5-3-14-4-6-16-17(20(26)28-2)9-22(19(14)16)21(15,12-25)8-7-18(13)23(22,24)27/h7-8,13,15-18,25,27H,3-6,9-12H2,1-2H3/t13-,15-,16-,17-,18-,21-,22-,23-/m1/s1				pmid	17708656;	;formula	C23H31NO4
chebi:75096				1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine		1-18:1-2-18:2-phosphatidylserine	Phosphatidylserine(36:3)	PS(36:3)	786.02730	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	PS(18:1/18:2)	1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-glycero-3-phosphoserine	O-(hydroxy{(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy}phosphoryl)-L-serine	PS(18:1(9Z)/18:2(9Z,12Z))	MWONMGIZXLAUBR-QUBHBNJHSA-N	1-C18:1(omega-9)-2-C18:2(omega-6)-phosphatidylserine	InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,38-39H,3-11,13,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b14-12-,19-17-,20-18-/t38-,39+/m1/s1	Phosphatidylserine(18:1omega9/18:2omega6)	C42H76NO10P	18:1-18:2-PS	1-(9Z)-octadecenoyl-2-(9Z,12Z)-octadienoyl-sn-glycero-3-phospho-L-serine	PS(18:1omega9/18:2omega6)	Phosphatidylserine(18:1/18:2)		chebi:11750		hmdb	HMDB12391;	;metacyc	CPD-8338;	;formula	C42H76NO10P;	;lipid_maps_instance	LMGP03010958
chebi:87790				alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->3)-D-GlcpNAc		6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-O-sulfo-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)COS(O)(=O)=O)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(C)=O	609.555	alpha-L-Fuc-(1->2)-beta-D-Gal6S-(1->3)-beta-D-GlcNAc	L-fucosyl-(1->2)-6-O-sulfo-beta-D-galactosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucose	InChI=1S/C20H35NO18S/c1-5-10(24)13(27)15(29)19(35-5)39-17-14(28)11(25)8(4-34-40(31,32)33)37-20(17)38-16-9(21-6(2)23)18(30)36-7(3-22)12(16)26/h5,7-20,22,24-30H,3-4H2,1-2H3,(H,21,23)(H,31,32,33)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1	Fucalpha1-2[6OSO3]Galbeta1-3GlcNAcbeta	Fuca1-2(6S)Galb1-3GlcNAcb	L-fucosyl-(1->2)-6-O-sulfo-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine	L-fucopyranosyl-(1->2)-6-O-sulfo-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	C20H35NO18S	CSHCTMQSPWLOJR-QVPNGJTFSA-N		chebi:37909		pmid	25568069;	;formula	C20H35NO18S
chebi:100314				LSM-11689		SHOKCNHESYLQAS-GGJMMHKRSA-N	557.103	C29H33ClN2O5S	InChI=1S/C29H33ClN2O5S/c1-20-16-32(21(2)18-33)29(34)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-37-28(20)17-31(3)38(35,36)24-14-12-23(30)13-15-24/h4-15,20-21,28,33H,16-19H2,1-3H3/t20-,21+,28+/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO		chebi:35358		lincs	LSM-11689;	;formula	C29H33ClN2O5S
chebi:55428				salicylaldehyde N-tosylimine		275.32300	[H]C(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1O	N-[(2-hydroxyphenyl)methylidene]-4-methylbenzenesulfonamide	InChI=1S/C14H13NO3S/c1-11-6-8-13(9-7-11)19(17,18)15-10-12-4-2-3-5-14(12)16/h2-10,16H,1H3	salicyl N-tosylimine	HTRHOPJRRZCQJM-UHFFFAOYSA-N	C14H13NO3S		chebi:55427		beilstein	2135013;	;formula	C14H13NO3S
chebi:105453				4-[2-[[3-(4-methylphenyl)-5-triazolo[1,5-a]quinazolinyl]amino]ethyl]benzenesulfonamide		GXEHDKDVKTUCMK-UHFFFAOYSA-N	InChI=1S/C24H22N6O2S/c1-16-6-10-18(11-7-16)22-24-27-23(20-4-2-3-5-21(20)30(24)29-28-22)26-15-14-17-8-12-19(13-9-17)33(25,31)32/h2-13H,14-15H2,1H3,(H,26,27)(H2,25,31,32)	C24H22N6O2S	CC1=CC=C(C=C1)C2=C3N=C(C4=CC=CC=C4N3N=N2)NCCC5=CC=C(C=C5)S(=O)(=O)N	458.537				lincs	LSM-16816;	;formula	C24H22N6O2S
chebi:30743				1,1'-bis(diphenylphosphanyl)ferrocene		HPXNTHKXCYMIJL-UHFFFAOYSA-N	554.37864	1,1'-bis(diphenylphosphanyl)ferrocene	InChI=1S/2C17H14P.Fe/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;/h2*1-14H;	c1ccc(cc1)P(c1ccccc1)C12C3C4C5C1[Fe]23451234C5C1C2C3(C45)P(c1ccccc1)c1ccccc1	C34H28FeP2	dppf				gmelin	24075;	;formula	C34H28FeP2
chebi:75880				4-O-(beta-L-Araf)-cis-L-Hyp zwitterion		(2S,4S)-4-(beta-L-arabinofuranosyloxy)pyrrolidinium-2-carboxylate	OC[C@@H]1O[C@H](O[C@@H]2C[NH2+][C@@H](C2)C([O-])=O)[C@H](O)[C@H]1O	C10H17NO7	InChI=1S/C10H17NO7/c12-3-6-7(13)8(14)10(18-6)17-4-1-5(9(15)16)11-2-4/h4-8,10-14H,1-3H2,(H,15,16)/t4-,5-,6-,7-,8+,10-/m0/s1	ABCIYWCIWZHVKW-BFZMHJHUSA-N	4-O-(beta-L-arabinofuranosyl)-(2S,4S)-4-hydroxyproline	263.24450				pmid	21149454;	;formula	C10H17NO7;	;metacyc	CPD-15095
chebi:79973				Oxidized thiol-containing reductant		[*]SS[*]	64.13000	R'-S-S-R'	Thiol-containing reductant disulfide form	S2				kegg	C15496;	;formula	S2
chebi:107523				N-[3-chloro-4-[[2-furanyl(oxo)methyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxin-6-carboxamide		InChI=1S/C20H15ClN2O5/c21-14-11-13(4-5-15(14)23-20(25)17-2-1-7-26-17)22-19(24)12-3-6-16-18(10-12)28-9-8-27-16/h1-7,10-11H,8-9H2,(H,22,24)(H,23,25)	C1COC2=C(O1)C=CC(=C2)C(=O)NC3=CC(=C(C=C3)NC(=O)C4=CC=CO4)Cl	398.797	C20H15ClN2O5	VAGNSHOVECQQTP-UHFFFAOYSA-N				lincs	LSM-18879;	;formula	C20H15ClN2O5
chebi:129542				(3-fluorophenyl)-[(2R,3S)-2-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone		C25H24FN3O2	417.476	XGAGPUGBXVVIKK-GOTSBHOMSA-N	C1C2(CN1C(=O)C3=CC(=CC=C3)F)[C@H]([C@@H](N2CC4=CC=CC=N4)CO)C5=CC=CC=C5	InChI=1S/C25H24FN3O2/c26-20-10-6-9-19(13-20)24(31)28-16-25(17-28)23(18-7-2-1-3-8-18)22(15-30)29(25)14-21-11-4-5-12-27-21/h1-13,22-23,30H,14-17H2/t22-,23-/m0/s1				lincs	LSM-41093;	;formula	C25H24FN3O2
chebi:112558				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		509.621	InChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)9-6-10-28-19(12-24-25-28)16-34-22(17)14-26(3)35(31,32)21-8-5-7-20(11-21)33-4/h5,7-8,11-12,17-18,22,29H,6,9-10,13-16H2,1-4H3/t17-,18+,22+/m1/s1	IZYFSJYDPLTURU-FGSXEWAUSA-N	C23H35N5O6S	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)[C@@H](C)CO		chebi:24995		lincs	LSM-23968;	;formula	C23H35N5O6S
chebi:39165				(Z)-acetamiprid		(1Z)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide	InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8-	C10H11ClN4	WCXDHFDTOYPNIE-ZSOIEALJSA-N	222.67400	CN(Cc1ccc(Cl)nc1)C(\\C)=N/C#N		chebi:39163		beilstein	8409860;	;formula	C10H11ClN4
chebi:95616				N-[[(2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		571.687	C29H37N3O7S	InChI=1S/C29H37N3O7S/c1-20-17-32(21(2)19-33)28(34)25-15-22(11-14-29(35)12-5-6-13-29)16-30-27(25)39-26(20)18-31(3)40(36,37)24-9-7-23(38-4)8-10-24/h7-10,15-16,20-21,26,33,35H,5-6,12-13,17-19H2,1-4H3/t20-,21+,26+/m1/s1	BLVPPUGYXWKWFY-SWYRRKHMSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO		chebi:35358		lincs	LSM-6995;	;formula	C29H37N3O7S
chebi:4794				Enicoflavine		C10H13NO4	3-(Aminomethylene)-alpha-ethenyltetrahydro-4-hydroxy-2-oxo-2H-pyran-4-acetaldehyde	Enicoflavine	InChI=1S/C10H13NO4/c1-2-7(6-12)10(14)3-4-15-9(13)8(10)5-11/h2,5-7,14H,1,3-4,11H2/b8-5-	GBJQPSBGSKNYHV-YVMONPNESA-N	211.215	N\\C=C1\\C(=O)OCCC1(O)C(C=C)C=O		chebi:18946		cas	56050-08-9;	;kegg	C09946;	;knapsack	C00001972;	;formula	C10H13NO4
chebi:32671				iminodimethanethiolate		InChI=1S/C2H7NS2/c4-1-3-2-5/h3-5H,1-2H2/p-2	UQYHHBYNPBMDEF-UHFFFAOYSA-L	C2H5NS2	[S-]CNC[S-]	iminodimethanethiolate	(-)S-CH2-NH-CH2-S(-)	107.19984	DTN		chebi:50539		come	MOL000152;	;formula	C2H5NS2
chebi:125803				(2S,3S,4R)-2-(hydroxymethyl)-4-[[(2-methoxy-1-oxoethyl)-propan-2-ylamino]methyl]-3-phenyl-N-propan-2-yl-1-azetidinecarboxamide		391.505	C21H33N3O4	CC(C)NC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(C(C)C)C(=O)COC	InChI=1S/C21H33N3O4/c1-14(2)22-21(27)24-17(11-23(15(3)4)19(26)13-28-5)20(18(24)12-25)16-9-7-6-8-10-16/h6-10,14-15,17-18,20,25H,11-13H2,1-5H3,(H,22,27)/t17-,18+,20-/m0/s1	CDHSATIWZFUFBS-NSHGMRRFSA-N				lincs	LSM-37372;	;formula	C21H33N3O4
chebi:30475				tin(2+)		Sn	tin(2+) ion	tin(2+)	InChI=1S/Sn/q+2	Sn(2+)	118.71000	IUTCEZPPWBHGIX-UHFFFAOYSA-N	tin(II) cation	Tin, ion (Sn2+)	[Sn++]				cas	22541-90-8;	;gmelin	6867;	;formula	Sn
chebi:53777				aliskiren fumarate		KLRSDBSKUSSCGU-KRQUFFFQSA-N	InChI=1S/2C30H53N3O6.C4H4O4/c2*1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;5-3(6)1-2-4(7)8/h2*10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*22-,23-,24-,25-;/m00./s1	1219.58880	C64H110N6O16	bis{(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(propan-2-yl)nonanamide} (2E)-but-2-enedioate	Aliskiren hemifumarate	OC(=O)\\C=C\\C(O)=O.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC				cas	173334-58-2;	;drugbank	DB01258;	;kegg	D06412;	;beilstein	8750478;	;formula	C64H110N6O16
chebi:132156				hydroxy-1,2-naphthoquinone		hydroxy-1,2-naphthoquinones		chebi:132155	chebi:132141		formula	
chebi:53462				alpha-L-Fucp-(1->6)-[alpha-D-Manp-(1->6)-[beta-D-Xylp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc		1189.07790	InChI=1S/C45H76N2O34/c1-10-21(54)28(61)32(65)41(72-10)71-9-18-36(26(59)19(39(68)73-18)46-11(2)51)78-40-20(47-12(3)52)27(60)35(16(6-50)76-40)79-44-34(67)37(25(58)17(77-44)8-70-42-33(66)29(62)23(56)14(4-48)74-42)80-45-38(30(63)24(57)15(5-49)75-45)81-43-31(64)22(55)13(53)7-69-43/h10,13-45,48-50,53-68H,4-9H2,1-3H3,(H,46,51)(H,47,52)/t10-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,39?,40+,41+,42+,43+,44+,45-/m1/s1	alpha-L-fucosyl-(1->6)-[alpha-D-mannosyl-(1->6)-[beta-D-xylosyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-N-acetyl-D-glucosamine	C45H76N2O34	alpha-L-Fuc-(1->6)-[alpha-D-Man-(1->6)-[beta-D-Xyl-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-D-GlcNAc	QUVQZZJEDHPPPT-MSRHXBGBSA-N	C[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H](O)[C@H]1O	MMXF(6)	alpha-L-fucopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->6)-[beta-D-xylopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose	Fuc-alpha-(1->6)-[Man-alpha-(1->6)-[Xyl-beta-(1->2)-Man-alpha-(1->3)]-Man-beta-(1->4)-GlcNAc-beta-(1->4)]-GlcNAc				pmid	9621106;	;formula	C45H76N2O34
chebi:94205				4-(4-morpholinyl)-3-nitrobenzoic acid 2-[3-(cyanomethyl)-4-methyl-5-thiazol-3-iumyl]ethyl ester		HDENVIKTAIGNNY-UHFFFAOYSA-N	InChI=1S/C19H21N4O5S/c1-14-18(29-13-22(14)6-5-20)4-9-28-19(24)15-2-3-16(17(12-15)23(25)26)21-7-10-27-11-8-21/h2-3,12-13H,4,6-11H2,1H3/q+1	CC1=C(SC=[N+]1CC#N)CCOC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]	417.461	C19H21N4O5S				lincs	LSM-4826;	;formula	C19H21N4O5S
chebi:118900				N-[(2S,3R,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		LATIXEUUNJKTQG-ARFHVFGLSA-N	C1CC1CNC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3CCOCC3	C18H28N2O5	352.426	InChI=1S/C18H28N2O5/c21-11-16-15(20-18(23)13-5-7-24-8-6-13)4-3-14(25-16)9-17(22)19-10-12-1-2-12/h3-4,12-16,21H,1-2,5-11H2,(H,19,22)(H,20,23)/t14-,15+,16+/m0/s1				lincs	LSM-30349;	;formula	C18H28N2O5
chebi:86877				lignin cw compound-3071		RRHOGCUQOGFHFO-AATRIKPKSA-N	CC(=O)OCC(C(C=1C=CC(=C(C1)OC)O)O)OC2=C(C=C(\\C=C\\C=O)C=C2OC)OC	C23H26O9	InChI=1S/C23H26O9/c1-14(25)31-13-21(22(27)16-7-8-17(26)18(12-16)28-2)32-23-19(29-3)10-15(6-5-9-24)11-20(23)30-4/h5-12,21-22,26-27H,13H2,1-4H3/b6-5+	446.157682412				formula	C23H26O9
chebi:104711				4,4,4-trifluoro-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CNC	InChI=1S/C26H40F3N3O5/c1-17-15-32(18(2)16-33)25(35)21-13-20(31-24(34)10-11-26(27,28)29)8-9-22(21)37-19(3)7-5-6-12-36-23(17)14-30-4/h8-9,13,17-19,23,30,33H,5-7,10-12,14-16H2,1-4H3,(H,31,34)/t17-,18+,19+,23+/m0/s1	C26H40F3N3O5	531.609	QBUCHBBMZJBUJI-RTXPOLOASA-N		chebi:24995		lincs	LSM-16074;	;formula	C26H40F3N3O5
chebi:92418				1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid prop-2-ynyl ester		CN1CCC=C(C1)C(=O)OCC#C	InChI=1S/C10H13NO2/c1-3-7-13-10(12)9-5-4-6-11(2)8-9/h1,5H,4,6-8H2,2H3	179.216	SPHRJZBOFYIKMC-UHFFFAOYSA-N	C10H13NO2				lincs	LSM-2520;	;formula	C10H13NO2
chebi:28187		chebi:1166	chebi:19651	chebi:79003		alpha-(hydroxymethyl)serine		hydroxymethylserine	NC(CO)(CO)C(O)=O	C4H9NO4	InChI=1S/C4H9NO4/c5-4(1-6,2-7)3(8)9/h6-7H,1-2,5H2,(H,8,9)	(hydroxymethyl)serine	135.11860	2-(hydroxymethyl)serine	ZRPDXDBGEYHEBJ-UHFFFAOYSA-N	2-Hydroxymethylserine		chebi:22501	chebi:35972		pmid	14021091	9523755	6669377	24314397	18646253;	;kegg	C03059;	;formula	C4H9NO4;	;agr	IND82080141;	;reaxys	2077763;	;metacyc	OH-CH3-SER
chebi:37754		chebi:20733	chebi:578	chebi:18973	chebi:11198		6-hydroxypseudooxynicotine		UMLOUOBDBGOHHR-UHFFFAOYSA-N	194.23044	1-(6-Hydroxypyridin-3-yl)-4-(methylamino)butan-1-one	1-(6-hydroxypyridin-3-yl)-4-(methylamino)butan-1-one	CNCCCC(=O)c1ccc(O)nc1	1-(6-Hydroxypyrid-3-yl)-4-(methylamino)butan-1-one	C10H14N2O2	InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)		chebi:76224		cas	7424-35-3;	;um-bbd_compid	c0472;	;kegg	C01297;	;formula	C10H14N2O2	194.23044
chebi:93131				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)OC)[C@@H](C)CO	FXIXTIXYCSOXIT-UDKTZTBJSA-N	C34H38N4O7S	646.756	InChI=1S/C34H38N4O7S/c1-22-19-38(23(2)21-39)33(40)28-12-8-14-30(36-34(41)35-29-13-7-10-24-9-5-6-11-27(24)29)32(28)45-31(22)20-37(3)46(42,43)26-17-15-25(44-4)16-18-26/h5-18,22-23,31,39H,19-21H2,1-4H3,(H2,35,36,41)/t22-,23+,31+/m1/s1				lincs	LSM-3441;	;formula	C34H38N4O7S
chebi:23292				cis-3-hexenal		(3Z)-Hexenal	98.14300	CC\\C=C/CC=O	C6H10O	GXANMBISFKBPEX-ARJAWSKDSA-N	InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3-	(3Z)-hex-3-enal		chebi:20030		wikipedia	Cis-3-Hexenal;	;cas	6789-80-6;	;kegg	C16310;	;hmdb	HMDB31498;	;formula	C6H10O;	;lipid_maps_instance	LMFA06000110;	;agr	IND20511481	IND44686640	IND44685237;	;patent	US4241098;	;reaxys	1720171;	;knapsack	C00000353;	;pmid	14732275
chebi:106554				N-[(4R,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C28H38N4O5	510.626	OXVANDDYVOZFBN-UMEGOILYSA-N	InChI=1S/C28H38N4O5/c1-19-15-32(26(33)17-30(3)4)20(2)18-37-24-13-12-22(29-27(34)21-10-8-7-9-11-21)14-23(24)28(35)31(5)16-25(19)36-6/h7-14,19-20,25H,15-18H2,1-6H3,(H,29,34)/t19-,20-,25-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C		chebi:24995		lincs	LSM-17912;	;formula	C28H38N4O5
chebi:2578				Alkannin		NEZONWMXZKDMKF-JTQLQIEISA-N	C16H16O5	InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1	Alkannin	CC(C)=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O	288.296		chebi:132157		cas	517-88-4;	;kegg	C10292;	;knapsack	C00002787;	;formula	C16H16O5
chebi:93660				1-tert-butyl-5-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-pyrazolo[3,4-d]pyrimidinone		C17H18ClFN4O	QWWCIRXWIIQFGA-UHFFFAOYSA-N	CC1=C(C(=C(C=C1)F)CN2C=NC3=C(C2=O)C=NN3C(C)(C)C)Cl	348.803	InChI=1S/C17H18ClFN4O/c1-10-5-6-13(19)12(14(10)18)8-22-9-20-15-11(16(22)24)7-21-23(15)17(2,3)4/h5-7,9H,8H2,1-4H3				lincs	LSM-4134;	;formula	C17H18ClFN4O
chebi:131829				8,5'-cyclo-2'-deoxyguanosine monophosphate		WUVBJPHCDIFJHL-VPXOEYFHSA-N	cyclo-dGMP	[C@H]12N3C=4N=C(NC(C4N=C3[C@H]([C@]([C@H](C1)O)(O2)[H])OP(O)(O)=O)=O)N	cyclodGMP	(6R,7S,8S,10R)-2-amino-8-hydroxy-4-oxo-1,6,7,8,9,10-hexahydro-4H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate	345.206	InChI=1S/C10H12N5O7P/c11-10-13-7-4(9(17)14-10)12-8-6(22-23(18,19)20)5-2(16)1-3(21-5)15(7)8/h2-3,5-6,16H,1H2,(H2,18,19,20)(H3,11,13,14,17)/t2-,3+,5-,6-/m0/s1	C10H12N5O7P	8,5'-cyclo-dGMP		chebi:35681	chebi:7794		pmid	22817898;	;formula	C10H12N5O7P
chebi:49655				(1Z,4Z)-germacrene B		GXEGJTGWYVZSNR-OMQMMEOVSA-N	(1Z,5Z)-8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene	(1Z,4Z)-germacra-1(10),4,7(11)-triene	InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6-,14-9-	(1Z,5Z)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene	C\\C1=C\\CC\\C(C)=C/CC(CC1)=C(C)C	C15H24	204.35106		chebi:49314		beilstein	2554531;	;formula	C15H24
chebi:99440				N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(1-piperidinyl)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-thiophenecarboxamide		497.609	InChI=1S/C26H31N3O5S/c1-28-20-9-8-18(15-24(30)29-11-3-2-4-12-29)34-22(20)16-33-21-10-7-17(14-19(21)26(28)32)27-25(31)23-6-5-13-35-23/h5-7,10,13-14,18,20,22H,2-4,8-9,11-12,15-16H2,1H3,(H,27,31)/t18-,20-,22-/m0/s1	IFOOEWPAOUEVPY-VCOUNFBDSA-N	C26H31N3O5S	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CS4)CC(=O)N5CCCCC5				lincs	LSM-10819;	;formula	C26H31N3O5S
chebi:124187				N-[(2R,3R)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		552.620	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@H](C)CO	InChI=1S/C29H36N4O7/c1-17-13-33(18(2)15-34)27(35)11-20-10-21(30-28(36)19-4-5-19)6-8-23(20)40-26(17)14-32(3)29(37)31-22-7-9-24-25(12-22)39-16-38-24/h6-10,12,17-19,26,34H,4-5,11,13-16H2,1-3H3,(H,30,36)(H,31,37)/t17-,18-,26+/m1/s1	YDROTQNFRPJPRD-KABRZNFWSA-N	C29H36N4O7				lincs	LSM-35629;	;formula	C29H36N4O7
chebi:101770				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		C21H29N3O4	CC(C)NC(=O)N[C@@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NC2CC3=CC=CC=C3C2	387.473	InChI=1S/C21H29N3O4/c1-13(2)22-21(27)24-18-8-7-17(28-19(18)12-25)11-20(26)23-16-9-14-5-3-4-6-15(14)10-16/h3-8,13,16-19,25H,9-12H2,1-2H3,(H,23,26)(H2,22,24,27)/t17-,18-,19+/m1/s1	PBTCYEHOLZFKGG-QRVBRYPASA-N				lincs	LSM-13132;	;formula	C21H29N3O4
chebi:95946				N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide		InChI=1S/C28H38N2O7S/c1-19-16-30(20(2)18-31)38(33,34)27-9-8-23(22-6-5-7-24(14-22)35-4)15-25(27)37-26(19)17-29(3)28(32)21-10-12-36-13-11-21/h5-9,14-15,19-21,26,31H,10-13,16-18H2,1-4H3/t19-,20-,26+/m1/s1	HDWGWTYDTDHGLT-KYTVRQNUSA-N	C28H38N2O7S	546.678	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO		chebi:51683		lincs	LSM-7325;	;formula	C28H38N2O7S
chebi:55318				tetrapropylammonium bromide		N,N,N-tripropylpropan-1-aminium bromide	BGQMOFGZRJUORO-UHFFFAOYSA-M	InChI=1S/C12H28N.BrH/c1-5-9-13(10-6-2,11-7-3)12-8-4;/h5-12H2,1-4H3;1H/q+1;/p-1	[Br-].CCC[N+](CCC)(CCC)CCC	N,N,N-tripropyl-1-propanaminium bromide	266.26100	tetra-n-propylammonium bromide	C12H28BrN	N,N,N-tripropyl-1-propanaminium bromide (1:1)				beilstein	3567846;	;formula	C12H28BrN;	;cas	1941-30-6;	;patent	EP0335067	CN101148411;	;pmid	6196640	9101237	21591705;	;reaxys	3567846
chebi:63799				4-hydroxytolbutamide		SJRHYONYKZIRPM-UHFFFAOYSA-N	Hydroxymethyltolbutamide	CCCCNC(=O)NS(=O)(=O)c1ccc(CO)cc1	286.34700	1-Butyl-3-(4-hydroxymethylphenyl)sulfonylurea	Hydroxytolbutamide	C12H18N2O4S	InChI=1S/C12H18N2O4S/c1-2-3-8-13-12(16)14-19(17,18)11-6-4-10(9-15)5-7-11/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14,16)	Methylhydroxytolbutamide	N-(butylcarbamoyl)-4-(hydroxymethyl)benzenesulfonamide		chebi:35358	chebi:22743		cas	5719-85-7;	;hmdb	HMDB06408;	;pmid	16493553;	;formula	C12H18N2O4S;	;reaxys	2867981
chebi:91211				glycosmisic acid 4'-sulfate		C20H20O10S	G(8-5)FA Sulfate	InChI=1S/C20H20O10S/c1-27-16-9-12(4-5-15(16)30-31(24,25)26)19-14(10-21)13-7-11(3-6-18(22)23)8-17(28-2)20(13)29-19/h3-9,14,19,21H,10H2,1-2H3,(H,22,23)(H,24,25,26)/b6-3+	452.434	C=12OC(C(C1C=C(C=C2OC)/C=C/C(O)=O)CO)C3=CC(=C(C=C3)OS(O)(=O)=O)OC	(2E)-3-{3-(hydroxymethyl)-7-methoxy-2-[3-methoxy-4-(sulfooxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl}prop-2-enoic acid	VDMHTGWQLREBFW-ZZXKWVIFSA-N		chebi:15734	chebi:37919	chebi:25235	chebi:79020		pmid	25457500;	;formula	C20H20O10S
chebi:52336				tetramethylrhodamine thiocyanate		Rhodamine tetramethylisothiocyanate	[Cl-].CN(C)c1ccc2c(-c3ccc(SC#N)cc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C	JGVWCANSWKRBCS-UHFFFAOYSA-N	479.97800	InChI=1S/C25H21N3O3S.ClH/c1-27(2)15-5-8-19-22(11-15)31-23-12-16(28(3)4)6-9-20(23)24(19)18-10-7-17(32-14-26)13-21(18)25(29)30;/h5-13H,1-4H3;1H	9-(2-carboxy-4-thiocyanatophenyl)-3,6-bis(dimethylamino)xanthenium chloride	C25H22ClN3O3S	TRITC				cas	4158-89-8;	;formula	C25H22ClN3O3S
chebi:79456				16-Butyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol		InChI=1S/C23H34O3/c1-4-5-11-23(25)14-20-19-8-6-15-13-16(26-3)7-9-17(15)18(19)10-12-22(20,2)21(23)24/h7,9,13,18-21,24-25H,4-6,8,10-12,14H2,1-3H3/t18-,19-,20+,21-,22+,23+/m1/s1	YGVYDWADHKYSHH-PZORDLPLSA-N	358.51430	CCCC[C@]1(O)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@H]1O	C23H34O3				kegg	C14931;	;formula	C23H34O3
chebi:112494				3-(2,4-dimethoxyphenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		518.607	BYLZCNPQXPGOCE-STSQHVNTSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)[C@@H](C)CO	C25H38N6O6	InChI=1S/C25H38N6O6/c1-17-13-30(18(2)15-32)24(33)7-6-10-31-19(12-26-28-31)16-37-23(17)14-29(3)25(34)27-21-9-8-20(35-4)11-22(21)36-5/h8-9,11-12,17-18,23,32H,6-7,10,13-16H2,1-5H3,(H,27,34)/t17-,18+,23+/m1/s1		chebi:24995		lincs	LSM-23906;	;formula	C25H38N6O6
chebi:57373				choloyl-CoA(4-)		1154.05800	[H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C	cholyl-CoA(4-)	choloyl-CoA tetraanion	ZKWNOTQHFKYUNU-JGCIYWTLSA-J	cholyl-coenzyme A(4-)	InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1	choloyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}	choloyl-CoA	C45H70N7O20P3S		chebi:58342		formula	C45H70N7O20P3S
chebi:124423				1-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-methoxyphenyl)urea		C28H38N4O5	InChI=1S/C28H38N4O5/c1-18-14-32(19(2)17-33)27(34)23-6-5-7-24(26(23)37-25(18)16-31(3)15-20-8-9-20)30-28(35)29-21-10-12-22(36-4)13-11-21/h5-7,10-13,18-20,25,33H,8-9,14-17H2,1-4H3,(H2,29,30,35)/t18-,19-,25+/m1/s1	510.626	GNKKJQKLMZXHQW-RRQZXNHTSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4CC4)[C@H](C)CO				lincs	LSM-35865;	;formula	C28H38N4O5
chebi:100219				(2S,3R,4R)-1-[cyclopentyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		284.354	InChI=1S/C17H20N2O2/c18-10-14-16(12-6-2-1-3-7-12)15(11-20)19(14)17(21)13-8-4-5-9-13/h1-3,6-7,13-16,20H,4-5,8-9,11H2/t14-,15+,16-/m1/s1	C1CCC(C1)C(=O)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=CC=C3)CO	C17H20N2O2	RUNWFOIXOHBRTB-OWCLPIDISA-N				lincs	LSM-11596;	;formula	C17H20N2O2
chebi:25296				methylenedinitramine		136.06690	InChI=1S/CH4N4O4/c6-4(7)2-1-3-5(8)9/h2-3H,1H2	N,N'-dinitromethanediamine	CH4N4O4	MEDINA	[O-][N+](=O)NCN[N+]([O-])=O	methylene dinitramine	HSMJRIUFXFAZSY-UHFFFAOYSA-N				cas	14168-44-6;	;um-bbd_compid	c0643;	;beilstein	1812518;	;formula	CH4N4O4
chebi:67398				chermesinone C		C18H22O6	InChI=1S/C18H22O6/c1-5-8(2)15(20)13-14-12-10(6-9(3)23-16(12)21)7-11(19)18(14,4)24-17(13)22/h6-8,12-14,16,21H,5H2,1-4H3/t8-,12+,13-,14+,16-,18-/m0/s1	CC[C@H](C)C(=O)[C@@H]1[C@H]2[C@@H]3[C@@H](O)OC(C)=CC3=CC(=O)[C@]2(C)OC1=O	334.36370	POKFFFWIOJPOJZ-OADPAQMCSA-N	rel-(1S,6aR,9S,9aR,9bS)-1-hydroxy-3,6a-dimethyl-9-[(2S)-2-methylbutanoyl]-9a,9b-dihydro-1H-furo[2,3-h]isochromene-6,8(6aH,9H)-dione		chebi:37581	chebi:35681	chebi:51689		pmid	21510637;	;formula	C18H22O6;	;reaxys	21548621
chebi:124075				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		595.793	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22-,23-,28+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	C30H49N3O7S	XEPWKRSQLBTXFU-KKQCDPINSA-N		chebi:24995		lincs	LSM-35517;	;formula	C30H49N3O7S
chebi:38991				1-naphthylborylene		InChI=1S/C10H7B/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H	KCPHBTFDXKUVCY-UHFFFAOYSA-N	137.97358	C10H7B	[B]c1cccc2ccccc12	1-naphthylboranylidene		chebi:38981		beilstein	3047859;	;formula	C10H7B
chebi:21489		chebi:7262		n-d-glucosylarylamine		LKZGXPMJCWRGTC-RMPHRYRLSA-N	255.268	N-D-Glucosylarylamine	N-D-glucosylarylamines	InChI=1S/C12H17NO5/c14-6-8-9(15)10(16)11(17)12(18-8)13-7-4-2-1-3-5-7/h1-5,8-17H,6H2/t8-,9-,10+,11-,12-/m1/s1	OC[C@H]1O[C@@H](Nc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	C12H17NO5				kegg	C03142;	;formula	C12H17NO5
chebi:115761				1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		VMZAIKVTLMIHQJ-JLHGSKIFSA-N	440.536	InChI=1S/C24H32N4O4/c1-16-13-25-17(2)15-32-21-11-10-19(27-24(30)26-18-8-6-5-7-9-18)12-20(21)23(29)28(3)14-22(16)31-4/h5-12,16-17,22,25H,13-15H2,1-4H3,(H2,26,27,30)/t16-,17+,22+/m1/s1	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C	C24H32N4O4		chebi:24995		lincs	LSM-27218;	;formula	C24H32N4O4
chebi:128896				LSM-40448		ARXXSDYOSSAWCH-DUXKGJEZSA-N	CN1CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC	C23H31N3O5	429.510	InChI=1S/C23H31N3O5/c1-25-12-10-17-7-9-20(29-3)21(31-17)15-30-19-8-6-16(14-24)13-18(19)23(28)26(2)11-4-5-22(25)27/h6,8,13,17,20-21H,4-5,7,9-12,15H2,1-3H3/t17-,20-,21-/m1/s1		chebi:24995		lincs	LSM-40448;	;formula	C23H31N3O5
chebi:33724				tetra-mu3-sulfido-tetrairon(3+)		MGVNICLAQFAOBM-UHFFFAOYSA-N	[Fe4(mu3-S)4](3+)	[Fe4S4](3+)	tetra-mu3-sulfido-tetrairon(3+)	Fe4S4	InChI=1S/4Fe.4S/q;3*+1;;;;	[S]12[Fe]3[S]4[Fe+]1[S]1[Fe+]2[S]3[Fe+]41	Fe4S4(3+)	351.64400	[4Fe-4S](3+)		chebi:49883		gmelin	101581;	;formula	Fe4S4
chebi:103012				2-[(3S,6aS,8R,10aS)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-[4-(phenylmethyl)-1-piperidinyl]ethanone		C1C[C@H]2[C@@H](COC[C@H](CN2S(=O)(=O)C3=CC=CC=C3F)O)O[C@H]1CC(=O)N4CCC(CC4)CC5=CC=CC=C5	560.679	InChI=1S/C29H37FN2O6S/c30-25-8-4-5-9-28(25)39(35,36)32-18-23(33)19-37-20-27-26(32)11-10-24(38-27)17-29(34)31-14-12-22(13-15-31)16-21-6-2-1-3-7-21/h1-9,22-24,26-27,33H,10-20H2/t23-,24+,26-,27+/m0/s1	SAJFZBDCMOWFNB-AEZNDSDVSA-N	C29H37FN2O6S				lincs	LSM-14358;	;formula	C29H37FN2O6S
chebi:10126				zolpidem tartrate		bis{N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide} (2R,3R)-2,3-dihydroxysuccinic acid	O[C@H]([C@@H](O)C(O)=O)C(O)=O.CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1.CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1	C42H48N6O8	Zolpidem L-(+)-hemitartrate	N,N,6-Trimethyl-2-p-tolylimidazo(1,2-a)pyridine-3-acetamide L-(+)-tartrate (2:1)	2C19H21N3O.C4H6O6	InChI=1S/2C19H21N3O.C4H6O6/c2*1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;5-1(3(7)8)2(6)4(9)10/h2*5-10,12H,11H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1	764.86590	VXRDAMSNTXUHFX-CEAXSRTFSA-N	Zolpidem hemitartrate				cas	99294-93-6;	;drugbank	DB00425;	;kegg	D00706;	;beilstein	10317975;	;formula	C42H48N6O8	2C19H21N3O.C4H6O6
chebi:62929				1,3-bis(diphospho)-myo-inositol 4,5,6-trisphosphate		740.01520	InChI=1S/C6H19O27P7/c7-1-2(30-39(23,24)32-37(17,18)19)4(27-34(8,9)10)6(29-36(14,15)16)5(28-35(11,12)13)3(1)31-40(25,26)33-38(20,21)22/h1-7H,(H,23,24)(H,25,26)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+	O[C@@H]1[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(=O)OP(O)(O)=O	C6H19O27P7	1,3-(PP)2-IP3	4,5,6-tris-O-phosphono-myo-inositol 1,3-bis[trihydrogen (diphosphate)]	PHUBBCORXCAAHP-KXXVROSKSA-N		chebi:62957		formula	C6H19O27P7
chebi:68329		chebi:9379		syringic acid		InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)	COc1cc(cc(OC)c1O)C(O)=O	C9H10O5	Cedar acid	Gallic acid 3,5-dimethyl ether	4-hydroxy-3,5-dimethoxybenzoic acid	198.17270	JMSVCTWVEWCHDZ-UHFFFAOYSA-N		chebi:22723	chebi:51681		wikipedia	Syringic_acid;	;lincs	LSM-19009;	;kegg	C10833;	;formula	C9H10O5;	;cas	530-57-4;	;reaxys	2115262;	;knapsack	C00002674;	;pmid	21192716	21261296
chebi:117624				4-(dimethylamino)-N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C30H52N4O5/c1-22-19-34(23(2)21-35)30(37)26-18-25(32(6)7)14-15-27(26)39-24(3)12-9-10-17-38-28(22)20-33(8)29(36)13-11-16-31(4)5/h14-15,18,22-24,28,35H,9-13,16-17,19-21H2,1-8H3/t22-,23+,24+,28+/m0/s1	548.759	C30H52N4O5	FCDOAUZTELHSSL-GOIZPCHYSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C		chebi:24995		lincs	LSM-29073;	;formula	C30H52N4O5
chebi:75938				3-oleoyl-sn-glycerol		(R)-1-monoolein	(R)-glyceryl 1-monooleate	InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m1/s1	MG[0:0/0:0/18:1(omega-9)]	C21H40O4	356.53990	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](O)CO	RZRNAYUHWVFMIP-GDCKJWNLSA-N	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate	3-(9Z)-octadecenoyl-sn-glycerol		chebi:64760	chebi:75937		reaxys	2055871;	;formula	C21H40O4
chebi:99809				3,5-dichloro-N-[(2R,3S)-4-[[(4-fluoroanilino)-oxomethyl]-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzamide		IBBRHRMMLVXSHB-WCJKSRRJSA-N	C24H30Cl2FN3O4	InChI=1S/C24H30Cl2FN3O4/c1-15(12-30(16(2)14-31)24(33)28-21-7-5-20(27)6-8-21)22(34-4)13-29(3)23(32)17-9-18(25)11-19(26)10-17/h5-11,15-16,22,31H,12-14H2,1-4H3,(H,28,33)/t15-,16-,22-/m0/s1	514.418	C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)C(=O)C2=CC(=CC(=C2)Cl)Cl)OC				lincs	LSM-11188;	;formula	C24H30Cl2FN3O4
chebi:35655				conanine		C22H37N	315.53592	InChI=1S/C22H37N/c1-15-18-9-10-20-17-8-7-16-6-4-5-12-21(16,2)19(17)11-13-22(18,20)14-23(15)3/h15-20H,4-14H2,1-3H3/t15-,16?,17+,18+,19-,20-,21-,22-/m0/s1	[H][C@]12CC[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]13CN(C)[C@H]2C	conanine	ICKQFGPZAUSMPE-PFKVMXGZSA-N				formula	C22H37N
chebi:62908				ethyl-GTP		monoethyl guanosine-triphosphate	551.23360	gamma-ethyl guanosine triphosphate	QBYKUCPYDXEFEZ-IOSLPCCCSA-N	gamma-monoethyl guanosine triphosphate	CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O	C12H20N5O14P3	ethyl guanosine triphosphate	InChI=1S/C12H20N5O14P3/c1-2-27-32(21,22)30-34(25,26)31-33(23,24)28-3-5-7(18)8(19)11(29-5)17-4-14-6-9(17)15-12(13)16-10(6)20/h4-5,7-8,11,18-19H,2-3H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H3,13,15,16,20)/t5-,7-,8-,11-/m1/s1	guanosine 5'-(P(3)-ethyl trihydrogen triphosphate)				cas	57817-59-1;	;patent	US5639653;	;pmid	7753173;	;formula	C12H20N5O14P3;	;reaxys	14952273
chebi:65113				5''-phosphoribostamycin		YSYVVCNYHFEBSE-VVPCINPTSA-N	NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	5''-phosphovistamycin	(1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-[(5-O-phosphono-beta-D-ribofuranosyl)oxy]cyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside	C17H35N4O13P	InChI=1S/C17H35N4O13P/c18-2-6-10(23)12(25)8(21)16(31-6)33-14-5(20)1-4(19)9(22)15(14)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,22-26H,1-3,18-21H2,(H2,27,28,29)/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1	534.45260				kegg	C18004;	;reaxys	11224684;	;formula	C17H35N4O13P
chebi:114685				1-[9-ethyl-6-(1-hydroxyiminoethyl)-3-carbazolyl]ethanone oxime		C18H19N3O2	InChI=1S/C18H19N3O2/c1-4-21-17-7-5-13(11(2)19-22)9-15(17)16-10-14(12(3)20-23)6-8-18(16)21/h5-10,22-23H,4H2,1-3H3	SMADFIJMWGFTLC-UHFFFAOYSA-N	CCN1C2=C(C=C(C=C2)C(=NO)C)C3=C1C=CC(=C3)C(=NO)C	309.363				lincs	LSM-26147;	;formula	C18H19N3O2
chebi:32922		chebi:10861	chebi:23279		(1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol		188.22248	(2R,3S)-3-phenylcyclohexa-3,5-diene-1,2-diol	(1S,2R)-3-phenylcyclohexa-3,5-diene-1,2-diol	C12H12O2	InChI=1S/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H/t11-,12+/m0/s1	UMAHGMFKBJHGME-NWDGAFQWSA-N	cis-2,3-dihydro-2,3-dihydroxybiphenyl	cis-2,3-dihydroxy-4-phenylhexa-4,6-diene	O[C@H]1C=CC=C([C@H]1O)c1ccccc1	(1S,2R)-3-Phenylcyclohexa-3,5-diene-1,2-diol	cis-3-Phenylcyclohexa-3,5-diene-1,2-diol		chebi:15599		beilstein	6084109;	;cas	34244-66-1;	;kegg	C06589;	;formula	C12H12O2;	;um-bbd_compid	c0372
chebi:70746				dabigatran etexilate		ethyl N-[(2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alaninate	C34H41N7O5	627.73320	CCCCCCOC(=O)\\N=C(\\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1	dabigatran etexilate	InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)	KSGXQBZTULBEEQ-UHFFFAOYSA-N		chebi:33308		kegg	D07144;	;hmdb	HMDB15641;	;formula	C34H41N7O5;	;cas	211915-06-9;	;patent	US2011275824	WO2012077136	WO2011061080	WO2007047608	WO2012027543;	;pmid	22995531	22348256	22431533	21429525	22488474	22803489	22276081	22536678	22782539	22669799	21265583	21881389	22564134	21748501	22563715	22318514	22298812	22252796	22422743	21542663	22552763	21859976	23476049;	;reaxys	15496119
chebi:130540				4-[4-[(6R,7S,8S)-4-(2-cyclopropyl-1-oxoethyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]-N,N-dimethylbenzamide		461.554	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5CC5	InChI=1S/C27H31N3O4/c1-28(2)27(34)21-11-7-19(8-12-21)18-5-9-20(10-6-18)26-22-14-29(24(32)13-17-3-4-17)15-25(33)30(22)23(26)16-31/h5-12,17,22-23,26,31H,3-4,13-16H2,1-2H3/t22-,23+,26-/m0/s1	UXHPJSJBAOCQQE-ZEVJAHDQSA-N	C27H31N3O4				lincs	LSM-42089;	;formula	C27H31N3O4
chebi:117736				4-[[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid		JGZXBABAHUXSMS-HTWFIQDWSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O	InChI=1S/C32H47N3O6/c1-22-18-35(23(2)21-36)31(37)28-17-27(33(4)5)14-15-29(28)41-24(3)9-7-8-16-40-30(22)20-34(6)19-25-10-12-26(13-11-25)32(38)39/h10-15,17,22-24,30,36H,7-9,16,18-21H2,1-6H3,(H,38,39)/t22-,23-,24+,30-/m1/s1	569.733	C32H47N3O6		chebi:24995		lincs	LSM-29185;	;formula	C32H47N3O6
chebi:94169				2-[(4R,5S,6S,7R,9R,10R,16S)-6-[[(2S,3R,4R,5S,6R)-5-[[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyl-2-oxanyl]oxy]-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-10-[[(2R,5S,6R)-5-(dimethylamino)-6-methyl-2-oxanyl]oxy]-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde		InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25+,26-,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41-,42+,43-/m1/s1	ACTOXUHEUCPTEW-SHNVRUCMSA-N	843.054	C[C@H]1CC=CC=C[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@H](O4)C)N(C)C	C43H74N2O14				lincs	LSM-4788;	;formula	C43H74N2O14
chebi:95937				N-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide		519.699	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)C(=O)C3CCCCC3)[C@H](C)CO	InChI=1S/C27H41N3O5S/c1-20-17-30(21(2)19-31)36(33,34)26-14-13-22(10-9-15-28(3)4)16-24(26)35-25(20)18-29(5)27(32)23-11-7-6-8-12-23/h13-14,16,20-21,23,25,31H,6-8,11-12,15,17-19H2,1-5H3/t20-,21-,25+/m1/s1	C27H41N3O5S	UDLZIJJYMLYVSF-OTPAQWSUSA-N		chebi:35618		lincs	LSM-7316;	;formula	C27H41N3O5S
chebi:35769				pentaoxoiodate(3-)		pentaoxidoiodate(3-)	[IO5](3-)	IO5	pentaoxoiodate(3-)	(dioxido-lambda(7)-iodanetriyl)trioxidanide	IO5(3-)				formula	IO5
chebi:109223				3-[[2-(1-benzotriazolyl)-1-oxoethyl]amino]benzoic acid methyl ester		310.308	WKORLPDHDZUTLF-UHFFFAOYSA-N	COC(=O)C1=CC(=CC=C1)NC(=O)CN2C3=CC=CC=C3N=N2	InChI=1S/C16H14N4O3/c1-23-16(22)11-5-4-6-12(9-11)17-15(21)10-20-14-8-3-2-7-13(14)18-19-20/h2-9H,10H2,1H3,(H,17,21)	C16H14N4O3		chebi:48470		lincs	LSM-20620;	;formula	C16H14N4O3
chebi:64072				ethyl 1-[4-(4-chlorobenzenesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate		473.85300	C19H15ClF3N3O4S	InChI=1S/C19H15ClF3N3O4S/c1-2-30-18(27)16-11-24-26(17(16)19(21,22)23)14-7-5-13(6-8-14)25-31(28,29)15-9-3-12(20)4-10-15/h3-11,25H,2H2,1H3	HKMXAIVWUULJOI-UHFFFAOYSA-N	CCOC(=O)c1cnn(c1C(F)(F)F)-c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	ethyl 1-(4-{[(4-chlorophenyl)sulfonyl]amino}phenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate		chebi:23990	chebi:35358		formula	C19H15ClF3N3O4S
chebi:15666		chebi:18628	chebi:278	chebi:10953		(E)-(4-hydroxyphenyl)acetaldehyde oxime		151.16260	C8H9NO2	(E)-4-hydroxyphenylacetaldehyde oxime	[H]\\C(Cc1ccc(O)cc1)=N/O	(E)-4-Hydroxyphenylacetaldehyde-oxime	(1E)-(4-hydroxyphenyl)acetaldehyde oxime	InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6+	TVXJJNJGTDWFLD-RMKNXTFCSA-N		chebi:15665		kegg	C04350;	;formula	C8H9NO2
chebi:28657		chebi:22402	chebi:10259		alpha-D-manno-heptulopyranose		C7H14O7	alpha-D-Mannoheptulopyranose	210.18186	alpha-D-manno-hept-2-ulopyranose	HAIWUXASLYEWLM-VEIUFWFVSA-N	OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5+,6+,7+/m1/s1				beilstein	1943488;	;kegg	C08236;	;formula	C7H14O7
chebi:117754				1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		558.686	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C	InChI=1S/C30H43FN4O5/c1-20-17-35(21(2)19-36)29(37)26-16-25(33-30(38)32-24-11-9-23(31)10-12-24)13-14-27(26)40-22(3)8-6-7-15-39-28(20)18-34(4)5/h9-14,16,20-22,28,36H,6-8,15,17-19H2,1-5H3,(H2,32,33,38)/t20-,21+,22-,28-/m1/s1	DYIGNVBEUCFAEB-BUUPBASBSA-N	C30H43FN4O5		chebi:24995		lincs	LSM-29203;	;formula	C30H43FN4O5
chebi:84595				5'-CUGCGAUUUUAAAGACCUAGAGUAC-3' RNA fragment		CpUpGpCpGpApUpUpUpUpApApApGpApCpCpUpApGpApGpUpApC	C238H294N94O172P24	KPNZCSCIQCMFSX-IGQIIPPBSA-N	7966.77780	Nc1ccn([C@@H]2O[C@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](COP(O)(=O)O[C@@H]%11[C@@H](COP(O)(=O)O[C@@H]%12[C@@H](COP(O)(=O)O[C@@H]%13[C@@H](COP(O)(=O)O[C@@H]%14[C@@H](COP(O)(=O)O[C@@H]%15[C@@H](COP(O)(=O)O[C@@H]%16[C@@H](COP(O)(=O)O[C@@H]%17[C@@H](COP(O)(=O)O[C@@H]%18[C@@H](COP(O)(=O)O[C@@H]%19[C@@H](COP(O)(=O)O[C@@H]%20[C@@H](COP(O)(=O)O[C@@H]%21[C@@H](COP(O)(=O)O[C@@H]%22[C@@H](COP(O)(=O)O[C@@H]%23[C@@H](COP(O)(=O)O[C@@H]%24[C@@H](COP(O)(=O)O[C@@H]%25[C@@H](COP(O)(=O)O[C@@H]%26[C@@H](CO)O[C@H]([C@@H]%26O)n%26ccc(N)nc%26=O)O[C@H]([C@@H]%25O)n%25ccc(=O)[nH]c%25=O)O[C@H]([C@@H]%24O)n%24cnc%25c%24nc(N)[nH]c%25=O)O[C@H]([C@@H]%23O)n%23ccc(N)nc%23=O)O[C@H]([C@@H]%22O)n%22cnc%23c%22nc(N)[nH]c%23=O)O[C@H]([C@@H]%21O)n%21cnc%22c(N)ncnc%21%22)O[C@H]([C@@H]%20O)n%20ccc(=O)[nH]c%20=O)O[C@H]([C@@H]%19O)n%19ccc(=O)[nH]c%19=O)O[C@H]([C@@H]%18O)n%18ccc(=O)[nH]c%18=O)O[C@H]([C@@H]%17O)n%17ccc(=O)[nH]c%17=O)O[C@H]([C@@H]%16O)n%16cnc%17c(N)ncnc%16%17)O[C@H]([C@@H]%15O)n%15cnc%16c(N)ncnc%15%16)O[C@H]([C@@H]%14O)n%14cnc%15c(N)ncnc%14%15)O[C@H]([C@@H]%13O)n%13cnc%14c%13nc(N)[nH]c%14=O)O[C@H]([C@@H]%12O)n%12cnc%13c(N)ncnc%12%13)O[C@H]([C@@H]%11O)n%11ccc(N)nc%11=O)O[C@H]([C@@H]%10O)n%10ccc(N)nc%10=O)O[C@H]([C@@H]9O)n9ccc(=O)[nH]c9=O)O[C@H]([C@@H]8O)n8cnc9c(N)ncnc89)O[C@H]([C@@H]7O)n7cnc8c7nc(N)[nH]c8=O)O[C@H]([C@@H]6O)n6cnc7c(N)ncnc67)O[C@H]([C@@H]5O)n5cnc6c5nc(N)[nH]c6=O)O[C@H]([C@@H]4O)n4ccc(=O)[nH]c4=O)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]2O)c(=O)n1	InChI=1S/C238H294N94O172P24/c239-96-1-13-308(227(372)286-96)197-122(342)121(341)72(457-197)26-432-505(384,385)492-158-83(468-209(134(158)354)320-58-273-108-171(244)257-50-265-179(108)320)37-443-512(398,399)491-157-82(467-208(133(157)353)319-24-12-107(340)297-238(319)383)36-442-520(414,415)501-167-93(478-218(143(167)363)329-67-282-117-188(329)299-223(253)304-193(117)368)47-453-524(422,423)499-165-90(475-216(141(165)361)327-65-280-115-178(251)264-57-272-186(115)327)44-450-528(430,431)504-170-94(479-221(146(170)366)332-70-285-120-191(332)302-226(256)307-196(120)371)48-454-523(420,421)497-162-85(470-213(138(162)358)324-62-277-112-175(248)261-54-269-183(112)324)39-445-514(402,403)489-155-79(464-206(131(155)351)317-22-10-105(338)295-236(317)381)31-435-508(390,391)483-148-73(458-199(124(148)344)310-15-3-98(241)288-229(310)374)28-434-507(388,389)482-149-74(459-200(125(149)345)311-16-4-99(242)289-230(311)375)29-439-517(408,409)493-159-88(473-210(135(159)355)321-59-274-109-172(245)258-51-266-180(109)321)42-449-527(428,429)503-169-95(480-220(145(169)365)331-69-284-119-190(331)301-225(255)306-195(119)370)49-455-525(424,425)498-164-87(472-215(140(164)360)326-64-279-114-177(250)263-56-271-185(114)326)41-447-522(418,419)496-163-86(471-214(139(163)359)325-63-278-113-176(249)262-55-270-184(113)325)40-446-521(416,417)495-161-84(469-212(137(161)357)323-61-276-111-174(247)260-53-268-182(111)323)38-444-513(400,401)490-156-80(465-207(132(156)352)318-23-11-106(339)296-237(318)382)34-438-510(394,395)486-153-77(462-204(129(153)349)315-20-8-103(336)293-234(315)379)32-436-509(392,393)485-152-78(463-203(128(152)348)314-19-7-102(335)292-233(314)378)33-437-511(396,397)487-154-81(466-205(130(154)350)316-21-9-104(337)294-235(316)380)35-441-518(410,411)494-160-89(474-211(136(160)356)322-60-275-110-173(246)259-52-267-181(110)322)43-448-526(426,427)502-168-92(477-219(144(168)364)330-68-283-118-189(330)300-224(254)305-194(118)369)45-451-515(404,405)484-150-75(460-201(126(150)346)312-17-5-100(243)290-231(312)376)30-440-519(412,413)500-166-91(476-217(142(166)362)328-66-281-116-187(328)298-222(252)303-192(116)367)46-452-516(406,407)488-151-76(461-202(127(151)347)313-18-6-101(334)291-232(313)377)27-433-506(386,387)481-147-71(25-333)456-198(123(147)343)309-14-2-97(240)287-228(309)373/h1-24,50-95,121-170,197-221,333,341-366H,25-49H2,(H,384,385)(H,386,387)(H,388,389)(H,390,391)(H,392,393)(H,394,395)(H,396,397)(H,398,399)(H,400,401)(H,402,403)(H,404,405)(H,406,407)(H,408,409)(H,410,411)(H,412,413)(H,414,415)(H,416,417)(H,418,419)(H,420,421)(H,422,423)(H,424,425)(H,426,427)(H,428,429)(H,430,431)(H2,239,286,372)(H2,240,287,373)(H2,241,288,374)(H2,242,289,375)(H2,243,290,376)(H2,244,257,265)(H2,245,258,266)(H2,246,259,267)(H2,247,260,268)(H2,248,261,269)(H2,249,262,270)(H2,250,263,271)(H2,251,264,272)(H,291,334,377)(H,292,335,378)(H,293,336,379)(H,294,337,380)(H,295,338,381)(H,296,339,382)(H,297,340,383)(H3,252,298,303,367)(H3,253,299,304,368)(H3,254,300,305,369)(H3,255,301,306,370)(H3,256,302,307,371)/t71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-/m1/s1	C-U-G-C-G-A-U-U-U-U-A-A-A-G-A-C-C-U-A-G-A-G-U-A-C				pmid	7678618;	;formula	C238H294N94O172P24
chebi:10056				xanomeline		281.41700	C14H23N3OS	InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3	CCCCCCOc1nsnc1C1=CCCN(C)C1	JOLJIIDDOBNFHW-UHFFFAOYSA-N	5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine	Xanomeline	LY 246708	xanomeline				cas	131986-45-3;	;patent	US5043345	EP384288	WO9429303;	;kegg	C11767	D06330;	;beilstein	5480228;	;formula	C14H23N3OS
chebi:102168				1-(3-fluorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		BTAIGOZCFZRKBT-ZMPRRUGASA-N	C24H31FN4O4	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-11-19(28-24(31)27-18-7-5-6-17(25)10-18)8-9-20(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22-/m1/s1	458.527		chebi:24995		lincs	LSM-13526;	;formula	C24H31FN4O4
chebi:96676				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid methyl ester		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC)N=N2)[C@@H](C)CO	C18H31N5O5	UUDITCQIVHGHRN-IJEWVQPXSA-N	InChI=1S/C18H31N5O5/c1-13-8-23(14(2)11-24)17(25)6-5-7-22-9-15(19-20-22)12-28-16(13)10-21(3)18(26)27-4/h9,13-14,16,24H,5-8,10-12H2,1-4H3/t13-,14+,16-/m1/s1	397.470		chebi:24995		lincs	LSM-8055;	;formula	C18H31N5O5
chebi:106975				1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C29H45N5O6	559.699	YDWJBUOXSRVMJV-APWUBMLTSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C	InChI=1S/C29H45N5O6/c1-18-15-34(19(2)17-35)28(36)24-14-23(30-29(37)31-27-21(4)32-40-22(27)5)11-12-25(24)39-20(3)10-8-9-13-38-26(18)16-33(6)7/h11-12,14,18-20,26,35H,8-10,13,15-17H2,1-7H3,(H2,30,31,37)/t18-,19-,20-,26+/m1/s1		chebi:24995		lincs	LSM-18329;	;formula	C29H45N5O6
chebi:110915				4-[[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid		JGZXBABAHUXSMS-CQUCHYGKSA-N	InChI=1S/C32H47N3O6/c1-22-18-35(23(2)21-36)31(37)28-17-27(33(4)5)14-15-29(28)41-24(3)9-7-8-16-40-30(22)20-34(6)19-25-10-12-26(13-11-25)32(38)39/h10-15,17,22-24,30,36H,7-9,16,18-21H2,1-6H3,(H,38,39)/t22-,23-,24-,30-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O	569.733	C32H47N3O6		chebi:24995		lincs	LSM-22359;	;formula	C32H47N3O6
chebi:132333				triptolidenol		376.401	C20H24O7	APBNDXHFQWSYOS-KSYZUNFVSA-N	InChI=1S/C20H24O7/c1-16(2,23)19-12(26-19)13-20(27-13)17(3)5-4-8-9(7-24-14(8)21)10(17)6-11-18(20,25-11)15(19)22/h10-13,15,22-23H,4-7H2,1-3H3/t10-,11-,12-,13-,15-,17-,18+,19-,20+/m0/s1	CC(O)(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@]5([H])C[C@@H]7O[C@]47[C@@H]2O	(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-6a-(2-hydroxypropan-2-yl)-8b-methyl-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one	15-Hydroxytriptolide		chebi:32955	chebi:37581	chebi:35681		cas	99694-86-7;	;wikipedia	Triptolidenol;	;reaxys	9526173;	;formula	C20H24O7
chebi:80852				Morroniside		COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12	YTZSBJLNMIQROD-SFBCHFHNSA-N	InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9+,10+,11+,12+,13-,14+,16-,17-/m0/s1	C17H26O11	406.38170				cas	25406-64-8;	;kegg	C17000;	;formula	C17H26O11
chebi:73627				Phe-Ala-Asp		InChI=1S/C16H21N3O6/c1-9(14(22)19-12(16(24)25)8-13(20)21)18-15(23)11(17)7-10-5-3-2-4-6-10/h2-6,9,11-12H,7-8,17H2,1H3,(H,18,23)(H,19,22)(H,20,21)(H,24,25)/t9-,11-,12-/m0/s1	C16H21N3O6	C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O	F-A-D	351.35440	L-Phe-L-Ala-L-Asp	LSXGADJXBDFXQU-DLOVCJGASA-N	FAD	L-phenylalanyl-L-alanyl-L-aspartic acid		chebi:47923		formula	C16H21N3O6
chebi:78831				(2E,6R)-6-hydroxyhept-2-enoic acid		C7H12O3	InChI=1S/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h3,5-6,8H,2,4H2,1H3,(H,9,10)/b5-3+/t6-/m1/s1	GFPZLKGSTFJNHK-MXTDHUQFSA-N	144.16840	C[C@@H](O)CC\\C=C\\C(O)=O		chebi:79020	chebi:78954	chebi:59554	chebi:131869		formula	C7H12O3
chebi:30294				antimonic acid		trihydroxidooxidoantimony	[SbO(OH)3]	H3SbO4	188.78142	InChI=1S/3H2O.O.Sb/h3*1H2;;/q;;;;+3/p-3	[H]O[Sb](=O)(O[H])O[H]	stiboric acid	AQTIRDJOWSATJB-UHFFFAOYSA-K	H3O4Sb				gmelin	164200	187051;	;formula	H3O4Sb
chebi:3417				Caribine		C19H22N2O3	326.390	OC1CN2Cc3cc4OCOc4cc3[C@H]3[C@H]2C1=C[C@@H]1CCCN[C@H]31	InChI=1S/C19H22N2O3/c22-14-8-21-7-11-5-15-16(24-9-23-15)6-12(11)17-18-10(2-1-3-20-18)4-13(14)19(17)21/h4-6,10,14,17-20,22H,1-3,7-9H2/t10-,14?,17+,18-,19+/m0/s1	Caribine	YZJARFWVCIXVDT-DVORTUFPSA-N				cas	74483-60-6;	;kegg	C08522;	;knapsack	C00001566;	;formula	C19H22N2O3
chebi:18215		chebi:9378	chebi:15144		syringetin		3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one	346.28830	Syringetin	C17H14O8	3',5'-O-Dimethylmyricetin	UZMAPBJVXOGOFT-UHFFFAOYSA-N	InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3	COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O	3,5,7,4'-Tetrahydroxy-3',5'-dimethoxyflavone		chebi:52267	chebi:23798		wikipedia	Syringetin;	;kegg	C11620;	;formula	C17H14O8;	;lipid_maps_instance	LMPK12112498;	;cas	4423-37-4;	;metacyc	SYRINGETIN;	;pmid	21745360	19784998	22980782;	;knapsack	C00004767;	;reaxys	344330
chebi:93870				(2S,4S)-4-cyclohexyl-1-[2-[[(1S)-2-methyl-1-(1-oxopropoxy)propoxy]-(4-phenylbutyl)phosphoryl]-1-oxoethyl]-2-pyrrolidinecarboxylic acid		563.664	CCC(=O)O[C@H](C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2C[C@@H](C[C@H]2C(=O)O)C3CCCCC3	C30H46NO7P	InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30+,39?/m1/s1	BIDNLKIUORFRQP-AJTMIRJTSA-N				lincs	LSM-4444;	;formula	C30H46NO7P
chebi:85359				3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvic acid		O[C@@H]1CC[C@@H](CC(=O)C(O)=O)[C@H]2O[C@@H]12	GDGJNVNXUIMBFT-LAHCRNKXSA-N	C9H12O5	3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]-2-oxopropanoic acid	InChI=1S/C9H12O5/c10-5-2-1-4(7-8(5)14-7)3-6(11)9(12)13/h4-5,7-8,10H,1-3H2,(H,12,13)/t4-,5+,7+,8-/m0/s1	200.18860		chebi:32955	chebi:35910	chebi:35681		pmid	23317005;	;formula	C9H12O5;	;metacyc	CPD-17536
chebi:86909				N-3-Indolylacety DL-aspartic acid		2-[[2-(1H-indol-3-yl)-1-oxoethyl]amino]butanedioic acid	2-[[2-(1H-indol-3-yl)acetyl]amino]succinic acid	290.090271548	2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid	O=C(NC(CC(O)=O)C(O)=O)CC=1C=2C(NC1)=CC=CC2	C14H14N2O5	2-[2-(1H-indol-3-yl)ethanoylamino]butanedioic acid	VAFNMNRKDDAKRM-UHFFFAOYSA-N	InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)				formula	C14H14N2O5
chebi:75792				1,2-diacyl-sn-glycero-3-phospho-1'-(3'-O-L-lysyl)-sn-glycerol(1+)		1,2-diacyl-sn-glycero-3-phospho-1'-(3'-O-L-lysyl)-sn-glycerol	[NH3+]CCCC[C@H]([NH3+])C(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C14H26N2O11PR2				formula	C14H26N2O11PR2
chebi:127566				[(8S,9R,10R)-9-(4-pent-1-ynylphenyl)-6-propyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C23H34N2O	InChI=1S/C23H34N2O/c1-3-5-6-9-19-10-12-20(13-11-19)23-21-17-24(14-4-2)15-7-8-16-25(21)22(23)18-26/h10-13,21-23,26H,3-5,7-8,14-18H2,1-2H3/t21-,22+,23-/m1/s1	KTODDQQJQJDFIW-XPWALMASSA-N	CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CCC	354.530				lincs	LSM-39123;	;formula	C23H34N2O
chebi:83018				(3Z,6Z)-dodeca-3,6-dien-1-yl sulfate		C12H21O4S	InChI=1S/C12H22O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h6-7,9-10H,2-5,8,11-12H2,1H3,(H,13,14,15)/p-1/b7-6-,10-9-	CCCCC\\C=C/C\\C=C/CCOS([O-])(=O)=O	261.35800	(3Z,6Z)-dodeca-3,6-dien-1-yl sulfate	HHHCTRTWEMFDIL-HZJYTTRNSA-M		chebi:58958		reaxys	10014403;	;formula	C12H21O4S
chebi:38842				(hydroxyimino)(phenyl)acetonitrile		MJCQFBKIFDVTTR-NTMALXAHSA-N	InChI=1S/C8H6N2O/c9-6-8(10-11)7-4-2-1-3-5-7/h1-5,11H/b10-8-	146.14612	(Hydroxyimino)phenylacetonitrile	O\\N=C(\\C#N)c1ccccc1	(hydroxyimino)(phenyl)acetonitrile	C8H6N2O	alpha-(hydroxyimino)benzeneacetonitrile		chebi:24983		beilstein	2690170;	;cas	825-52-5;	;formula	C8H6N2O
chebi:72462				beta-Neup5Gc-(2->6)-beta-D-Galp-(1->4)-D-GlcpNAc		beta-N-glycoloylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine	InChI=1S/C25H42N2O20/c1-7(31)26-14-17(37)20(10(4-29)44-22(14)40)46-23-19(39)18(38)16(36)11(45-23)6-43-25(24(41)42)2-8(32)13(27-12(34)5-30)21(47-25)15(35)9(33)3-28/h8-11,13-23,28-30,32-33,35-40H,2-6H2,1H3,(H,26,31)(H,27,34)(H,41,42)/t8-,9+,10+,11+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22?,23-,25-/m0/s1	690.60240	3,5-dideoxy-5-(glycoloylamino)-D-glycero-beta-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	Neu5Gcbeta2-6Galbeta1-4GlcNAc	beta-Neu5Gc-(2->6)-beta-D-Gal-(1->4)-D-GlcNAc	C25H42N2O20	KMBOIMJYMGOHLU-LYMPMLQISA-N	[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO				pmid	19443021;	;formula	C25H42N2O20
chebi:115734				1-(2-methoxyphenyl)-3-[2-[(4-methylphenyl)thio]ethyl]thiourea		C17H20N2OS2	CC1=CC=C(C=C1)SCCNC(=S)NC2=CC=CC=C2OC	332.486	InChI=1S/C17H20N2OS2/c1-13-7-9-14(10-8-13)22-12-11-18-17(21)19-15-5-3-4-6-16(15)20-2/h3-10H,11-12H2,1-2H3,(H2,18,19,21)	MKENOLOEEAQRKB-UHFFFAOYSA-N				lincs	LSM-27191;	;formula	C17H20N2OS2
chebi:68530				[beta-D-Galf-(1->5)-beta-D-Galf-(1->6)]14-beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol		InChI=1S/C244H407NO166P2/c1-74(2)23-14-24-75(3)25-15-26-76(4)27-16-28-77(5)29-17-30-78(6)31-18-32-79(7)33-19-34-80(8)35-20-36-81(9)37-21-38-82(10)39-22-40-83(11)41-42-360-412(342,343)411-413(344,345)410-213-117(245-85(13)263)212(118(279)101(44-247)362-213)409-228-164(325)119(280)181(84(12)361-228)378-244-180(341)149(310)211(408-244)116(59-262)377-243-179(340)134(295)196(393-243)100(278)73-359-227-163(324)148(309)210(407-227)115(58-261)376-242-178(339)133(294)195(392-242)99(277)72-358-226-162(323)147(308)209(406-226)114(57-260)375-241-177(338)132(293)194(391-241)98(276)71-357-225-161(322)146(307)208(405-225)113(56-259)374-240-176(337)131(292)193(390-240)97(275)70-356-224-160(321)145(306)207(404-224)112(55-258)373-239-175(336)130(291)192(389-239)96(274)69-355-223-159(320)144(305)206(403-223)111(54-257)372-238-174(335)129(290)191(388-238)95(273)68-354-222-158(319)143(304)205(402-222)110(53-256)371-237-173(334)128(289)190(387-237)94(272)67-353-221-157(318)142(303)204(401-221)109(52-255)370-236-172(333)127(288)189(386-236)93(271)66-352-220-156(317)141(302)203(400-220)108(51-254)369-235-171(332)126(287)188(385-235)92(270)65-351-219-155(316)140(301)202(399-219)107(50-253)368-234-170(331)125(286)187(384-234)91(269)64-350-218-154(315)139(300)201(398-218)106(49-252)367-233-169(330)124(285)186(383-233)90(268)63-349-217-153(314)138(299)200(397-217)105(48-251)366-232-168(329)123(284)185(382-232)89(267)62-348-216-152(313)137(298)199(396-216)104(47-250)365-231-167(328)122(283)184(381-231)88(266)61-347-215-151(312)136(297)198(395-215)103(46-249)364-230-166(327)121(282)183(380-230)87(265)60-346-214-150(311)135(296)197(394-214)102(45-248)363-229-165(326)120(281)182(379-229)86(264)43-246/h23,25,27,29,31,33,35,37,39,41,84,86-244,246-262,264-341H,14-22,24,26,28,30,32,34,36,38,40,42-73H2,1-13H3,(H,245,263)(H,342,343)(H,344,345)/b75-25+,76-27-,77-29-,78-31-,79-33-,80-35-,81-37-,82-39-,83-41-/t84-,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119-,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,180+,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212+,213+,214+,215+,216+,217+,218+,219+,220+,221+,222+,223+,224+,225+,226+,227+,228-,229+,230+,231+,232+,233+,234+,235+,236+,237+,238+,239+,240+,241+,242+,243+,244+/m0/s1	6072.69700	C244H407NO166P2	beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-1-O-[{[{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-alpha-D-glucopyranose	[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](OC[C@@H](O)[C@]3([H])O[C@@H](O[C@H](CO)[C@]4([H])O[C@@H](OC[C@@H](O)[C@]5([H])O[C@@H](O[C@H](CO)[C@]6([H])O[C@@H](OC[C@@H](O)[C@]7([H])O[C@@H](O[C@H](CO)[C@]8([H])O[C@@H](OC[C@@H](O)[C@]9([H])O[C@@H](O[C@H](CO)[C@]%10([H])O[C@@H](OC[C@@H](O)[C@]%11([H])O[C@@H](O[C@H](CO)[C@]%12([H])O[C@@H](OC[C@@H](O)[C@]%13([H])O[C@@H](O[C@H](CO)[C@]%14([H])O[C@@H](OC[C@@H](O)[C@]%15([H])O[C@@H](O[C@H](CO)[C@]%16([H])O[C@@H](OC[C@@H](O)[C@]%17([H])O[C@@H](O[C@H](CO)[C@]%18([H])O[C@@H](OC[C@@H](O)[C@]%19([H])O[C@@H](O[C@H](CO)[C@]%20([H])O[C@@H](OC[C@@H](O)[C@]%21([H])O[C@@H](O[C@H](CO)[C@]%22([H])O[C@@H](OC[C@@H](O)[C@]%23([H])O[C@@H](O[C@H](CO)[C@]%24([H])O[C@@H](OC[C@@H](O)[C@]%25([H])O[C@@H](O[C@H](CO)[C@]%26([H])O[C@@H](OC[C@@H](O)[C@]%27([H])O[C@@H](O[C@H](CO)[C@]%28([H])O[C@@H](OC[C@@H](O)[C@]%29([H])O[C@@H](O[C@H](CO)[C@]%30([H])O[C@@H](O[C@H]%31[C@H](C)O[C@@H](O[C@H]%32[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CCC=C(C)C)[C@@H]%32NC(C)=O)[C@H](O)[C@@H]%31O)[C@H](O)[C@H]%30O)[C@H](O)[C@H]%29O)[C@H](O)[C@H]%28O)[C@H](O)[C@H]%27O)[C@H](O)[C@H]%26O)[C@H](O)[C@H]%25O)[C@H](O)[C@H]%24O)[C@H](O)[C@H]%23O)[C@H](O)[C@H]%22O)[C@H](O)[C@H]%21O)[C@H](O)[C@H]%20O)[C@H](O)[C@H]%19O)[C@H](O)[C@H]%18O)[C@H](O)[C@H]%17O)[C@H](O)[C@H]%16O)[C@H](O)[C@H]%15O)[C@H](O)[C@H]%14O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO	[beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->6)]14-beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-diphospho-trans,octacis-decaprenol	WHUJCFISQGNUIH-SGHSUKTHSA-N		chebi:26185		metacyc	CPD-12050;	;formula	C244H407NO166P2;	;pmid	22707726	18423586
chebi:97950				N-[(2R,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		QCIRQJIZWMFOON-FHWLQOOXSA-N	370.443	InChI=1S/C21H26N2O4/c24-13-19-18(22-21(26)15-5-6-15)8-7-17(27-19)11-20(25)23-10-9-14-3-1-2-4-16(14)12-23/h1-4,7-8,15,17-19,24H,5-6,9-13H2,(H,22,26)/t17-,18-,19-/m0/s1	C21H26N2O4	C1CC1C(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)N3CCC4=CC=CC=C4C3				lincs	LSM-9329;	;formula	C21H26N2O4
chebi:123614				1-(1,3-benzodioxol-5-yl)-3-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]urea		C26H30N4O6	JSIXEHNVWQRETH-DPLHUUCSSA-N	C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@H]3C=C[C@@H]([C@@H](O3)CO)NC(=O)NC4=CC5=C(C=C4)OCO5	InChI=1S/C26H30N4O6/c31-16-24-21(28-26(33)27-18-6-9-22-23(14-18)35-17-34-22)8-7-20(36-24)15-25(32)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-9,14,20-21,24,31H,10-13,15-17H2,(H2,27,28,33)/t20-,21+,24+/m1/s1	494.541				lincs	LSM-35056;	;formula	C26H30N4O6
chebi:112174				4-fluoro-N-(5-methyl-2-pyridinyl)benzamide		230.238	FVOHJIYCTRVAMA-UHFFFAOYSA-N	CC1=CN=C(C=C1)NC(=O)C2=CC=C(C=C2)F	InChI=1S/C13H11FN2O/c1-9-2-7-12(15-8-9)16-13(17)10-3-5-11(14)6-4-10/h2-8H,1H3,(H,15,16,17)	C13H11FN2O				lincs	LSM-23586;	;formula	C13H11FN2O
chebi:123709				4-fluoro-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		InChI=1S/C31H46FN3O6S/c1-6-16-34(5)20-30-22(2)19-35(23(3)21-36)31(37)28-18-26(33-42(38,39)27-13-10-25(32)11-14-27)12-15-29(28)41-24(4)9-7-8-17-40-30/h10-15,18,22-24,30,33,36H,6-9,16-17,19-21H2,1-5H3/t22-,23-,24+,30+/m0/s1	ZDQGJCPJPDTJMO-GBXOJDCZSA-N	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	C31H46FN3O6S	607.779		chebi:24995		lincs	LSM-35151;	;formula	C31H46FN3O6S
chebi:105520				N-[(1-phenyl-3-thiophen-2-yl-4-pyrazolyl)methylideneamino]-4-pyridinecarboxamide		C20H15N5OS	PWDGBFZGNFZPBM-UHFFFAOYSA-N	InChI=1S/C20H15N5OS/c26-20(15-8-10-21-11-9-15)23-22-13-16-14-25(17-5-2-1-3-6-17)24-19(16)18-7-4-12-27-18/h1-14H,(H,23,26)	C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=CS3)C=NNC(=O)C4=CC=NC=C4	373.433				lincs	LSM-16883;	;formula	C20H15N5OS
chebi:126297				1-[(3R,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5CCCCC5	InChI=1S/C40H56N4O5/c1-28-24-44(29(2)27-45)39(46)35-23-33(41-40(47)42-36-19-12-17-32-16-8-9-18-34(32)36)20-21-37(35)49-30(3)13-10-11-22-48-38(28)26-43(4)25-31-14-6-5-7-15-31/h8-9,12,16-21,23,28-31,38,45H,5-7,10-11,13-15,22,24-27H2,1-4H3,(H2,41,42,47)/t28-,29-,30-,38-/m1/s1	672.898	DTGXRBNGNVLSQA-VZHNYULCSA-N	C40H56N4O5		chebi:24995		lincs	LSM-37863;	;formula	C40H56N4O5
chebi:81098				Rehmaionoside B		C19H34O8	C[C@@H](O)\\C=C\\[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	390.46850	ICINSKFENWFTQI-BHYGOWNVSA-N	InChI=1S/C19H34O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,11-16,20-25H,5,7-8,10H2,1-4H3/b9-6+/t11-,12-,13-,14+,15-,16+,18-,19-/m1/s1				kegg	C17451;	;formula	C19H34O8
chebi:60838				streptothricin F acid (pH 7.3)		C19H39N8O9	(2E,4S,5S)-5-[(1R)-2-ammonio-1-hydroxyethyl]-2-{[(2R,3R,4S,5R,6R)-5-(carbamoyloxy)-3-{[(3S)-3,6-diammoniohexanoyl]amino}-4-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]iminio}imidazolidine-4-carboxylate	streptothricin F acid	InChI=1S/C19H36N8O9/c20-3-1-2-7(22)4-10(30)24-13-14(31)15(36-18(23)34)9(6-28)35-16(13)27-19-25-11(8(29)5-21)12(26-19)17(32)33/h7-9,11-16,28-29,31H,1-6,20-22H2,(H2,23,34)(H,24,30)(H,32,33)(H2,25,26,27)/p+3/t7-,8+,9+,11+,12-,13+,14-,15-,16+/m0/s1	[H][C@@]1(N\\C(N[C@]1([H])C([O-])=O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCC[NH3+])[C@H](O)C[NH3+]	523.56120	AJUBASUIRHJEOK-AQLSXGMYSA-Q		chebi:35757	chebi:60251	chebi:58001		pmid	19897889	16641084;	;formula	C19H39N8O9
chebi:57899				15,16-dihydrobiliverdin(2-)		[H][C@]1(CC2=N\\C(=C/c3[nH]c(\\C=C4NC(=O)C(C)=C/4C=C)c(C)c3CCC([O-])=O)\\C(CCC([O-])=O)=C2C)NC(=O)C(C=C)=C1C	582.64630	ZQHDSLZHMAUUQK-ZTYGKHTCSA-L	C33H34N4O6	8,12-bis(2-carboxylatoethyl)-3,18-ethenyl-2,7,13,17-tetramethyl-15,16-dihydrobilin-1,19(21H,24H)-dione	InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b27-14-,28-15-/t26-/m1/s1	15,16-dihydrobiliverdin	15,16-dihydrobiliverdin dianion				formula	C33H34N4O6
chebi:17127		chebi:24295	chebi:22749	chebi:5425	chebi:14317		glucotropeolin		Glucotropeolin	Benzyl glucosinolate	benzylglucosinolate	Glucotropaeolin	QQGLQYQXUKHWPX-RFEZBLSLSA-N	1-S-[(1Z)-2-phenyl-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose	409.435	InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10-/t9-,11-,12+,13-,14+/m1/s1	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/CC=2C=CC=CC2	C14H19NO9S2		chebi:79342		cas	499-26-3;	;kegg	C02153;	;hmdb	HMDB38419;	;formula	C14H19NO9S2;	;beilstein	61369;	;reaxys	61369;	;knapsack	C00007346;	;pmid	24444907	22305790
chebi:32010				Piracetam		C6H10N2O2	Piracetam				cas	7491-74-9;	;kegg	D01914;	;formula	C6H10N2O2
chebi:91249				ammonium molybdate		H8MoN2O4	ammonium orthomolybdate	bisammonium dioxido(dioxo)molybdenum	(NH4)2MoO4	Ammonium molybdate(VI)	Diammonium molybdate	InChI=1S/Mo.2H3N.4O/h;2*1H3;;;;/q;;;;;2*-1/p+2	196.006	APUPEJJSWDHEBO-UHFFFAOYSA-P	diammonium tetraoxomolybdate	O=[Mo](=O)([O-])[O-].[NH4+].[NH4+]	Molybdic acid, diammonium salt				wikipedia	Ammonium_orthomolybdate;	;formula	H8MoN2O4;	;cas	13106-76-8;	;reaxys	13206731;	;metacyc	CPD0-2398;	;pmid	26761601
chebi:131584				phosphatidylethanolamine 37:5 zwitterion		C42H74NO8P	PE 37:5 zwitterion	phosphatidylethanolamine(37:5) zwitterion	PE(37:5) zwitterion	752.0126	[C@@H](COC(=O)*)(COP(OCC[NH3+])(=O)[O-])OC(=O)*		chebi:64612		pmid	25502724;	;formula	C42H74NO8P
chebi:131965				(14R,15S)-EET(1-)		C20H31O3	InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,13-10-/t18-,19+/m0/s1	(14R,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoate	JBSCUHKPLGKXKH-LLZJRKGESA-M	(14R,15S)-epoxy-(5Z,8Z,11Z)-eicosatrienoate	(14R,15S)-EpETrE(1-)	(5Z,8Z,11Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoate	C(CCC)C[C@H]1[C@@H](C/C=C\\C/C=C\\C/C=C\\CCCC([O-])=O)O1	319.459		chebi:84024		pmid	20972997;	;formula	C20H31O3
chebi:75663				procyanidin B4 3-O-gallate		BXWABJPTCUDBMM-RJPGRGRJSA-N	InChI=1S/C37H30O16/c38-16-9-23(44)29-28(10-16)51-34(14-2-4-19(40)22(43)6-14)36(53-37(50)15-7-25(46)32(49)26(47)8-15)31(29)30-24(45)12-20(41)17-11-27(48)33(52-35(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,27,31,33-34,36,38-49H,11H2/t27-,31+,33-,34-,36+/m1/s1	(-)-epicatechin-(4alpha->8)-(+)-catechin-3-O-gallate	O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	C37H30O16	(2R,2'R,3S,3'R,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3',5,5',7,7'-pentahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3-yl 3,4,5-trihydroxybenzoate	730.62450		chebi:37576		reaxys	10638331;	;formula	C37H30O16
chebi:58247				beta-D-glucose 6-phosphate(2-)		C6H11O9P	258.11990	beta-D-glucopyranose 6- phosphate	beta-D-glucose 6-phosphate dianion	O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O	beta-D-glucose 6-phosphate	InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6-/m1/s1	6-O-phosphonato-beta-D-glucopyranose	NBSCHQHZLSJFNQ-VFUOTHLCSA-L				reaxys	8573620;	;formula	C6H11O9P;	;metacyc	GLC-6-P
chebi:121877				N-(4-methoxyphenyl)-2-(methylthio)benzamide		ORYYJXDJYAGAPG-UHFFFAOYSA-N	273.352	COC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SC	C15H15NO2S	InChI=1S/C15H15NO2S/c1-18-12-9-7-11(8-10-12)16-15(17)13-5-3-4-6-14(13)19-2/h3-10H,1-2H3,(H,16,17)		chebi:22702		lincs	LSM-33320;	;formula	C15H15NO2S
chebi:133675				1-(1Z-octadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-(1Z-octadecenyl)-2-(9Z,12Z-octadecadienoyl)-glycero-3-phosphoethanolamine zwitterion	728.036	InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,33,36,40H,3-11,13,15-17,19,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b14-12-,20-18-,36-33-/t40-/m1/s1	GPE(P-18:0/18:2)	PE(P-18:0/18:2(9Z,12Z))	2-azaniumylethyl (2R)-2-{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}-3-{[(1Z)-octadec-1-en-1-yl]oxy}propyl phosphate	P(OC[C@@H](CO/C=C\\CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)(=O)(OCC[NH3+])[O-]	C41H78NO7P	1-(1-enyl-stearoyl)-2-linoleoyl-GPE	XVXISDREVDGQPX-PISDLAQISA-N	1-(1-enyl-stearoyl)-2-linoleoyl-GPE (P-18:0/18:2)		chebi:77290		formula	C41H78NO7P
chebi:16936		chebi:1678	chebi:11748	chebi:22804		3-beta-D-glucuronosyl-3-beta-D-galactosyl-4-beta-D-galactosyl-O-beta-D-xylosylprotein		3-beta-D-glucuronosyl-3-beta-D-galactosyl-4-beta-D-galactosyl-O-beta-D-xylosylproteins	3-beta-D-Glucuronosyl-3-beta-D-galactosyl-4-beta-D-galactosyl-O-beta-D-xylosylprotein	beta-D-glucuronyl-1,3-D-galactosylproteoglycan	C27H43N2O24R(C2H2NOR)n	beta-D-Glucuronyl-1,3-D-galactosylproteoglycan	OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](OC[C@H](NC([*])=O)C(=O)N[*])[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)[C@H]1O				kegg	C04653	C04903	G00157;	;formula	C27H43N2O24R(C2H2NOR)n
chebi:122839				2-[(1R,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CN(C)C	DDTMCUFVLBWJID-UUHYGDNJSA-N	467.558	C26H33N3O5	InChI=1S/C26H33N3O5/c1-16(17-7-5-4-6-8-17)27-24(31)13-19-12-21-20-11-18(28-25(32)14-29(2)3)9-10-22(20)34-26(21)23(15-30)33-19/h4-11,16,19,21,23,26,30H,12-15H2,1-3H3,(H,27,31)(H,28,32)/t16-,19+,21-,23+,26+/m0/s1		chebi:22475		lincs	LSM-34282;	;formula	C26H33N3O5
chebi:105372				1-(5-chloro-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]-2-propen-1-one		CN(C)C1=CC=C(C=C1)C=CC(=O)C2=C(C=CC(=C2)Cl)O	InChI=1S/C17H16ClNO2/c1-19(2)14-7-3-12(4-8-14)5-9-16(20)15-11-13(18)6-10-17(15)21/h3-11,21H,1-2H3	ZTYHXBUDOSNOCB-UHFFFAOYSA-N	301.768	C17H16ClNO2		chebi:23086		lincs	LSM-16735;	;formula	C17H16ClNO2
chebi:84026				vernolate		295.43750	C18H31O3	CCCCCC1OC1C\\C=C/CCCCCCCC([O-])=O	(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate	CCPPLLJZDQAOHD-FLIBITNWSA-M	InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/p-1/b11-8-	12,13-epoxy-(9Z)-octadecenoate	12,13-EpOME(1-)		chebi:133586	chebi:57560	chebi:82680		formula	C18H31O3
chebi:126580				LSM-38144		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C	InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-11-16(12-24)5-7-19(18)30-10-9-17-6-8-20(29-4)21(31-17)14-26(3)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17-,20-,21+/m0/s1	C23H31N3O5	429.510	QSJJIXXWPSYZRO-STRKUORWSA-N		chebi:24995		lincs	LSM-38144;	;formula	C23H31N3O5
chebi:127720				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	UVSCGJDGVAXROK-UGDHZGHBSA-N	InChI=1S/C37H55N3O6/c1-26-22-40(27(2)25-41)37(43)33-21-31(38-36(42)30-12-7-6-8-13-30)16-19-34(33)46-28(3)11-9-10-20-45-35(26)24-39(4)23-29-14-17-32(44-5)18-15-29/h14-19,21,26-28,30,35,41H,6-13,20,22-25H2,1-5H3,(H,38,42)/t26-,27-,28-,35+/m0/s1	C37H55N3O6	637.851		chebi:24995		lincs	LSM-39277;	;formula	C37H55N3O6
chebi:36899				diiodine(.1+)		[I2](.+)	GWDXVHOURQOCIJ-UHFFFAOYSA-N	253.80894	I[I+]	InChI=1S/I2/c1-2/q+1	I2(.+)	diiodine(.1+)	I2		chebi:36891		gmelin	25224;	;formula	I2
chebi:16774		chebi:1282	chebi:19514	chebi:11485		(2-cis,6-trans)-farnesol		cis,trans-farnesol	(Z,E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol	2-cis,6-trans-Farnesol	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/CO	C15H26O	(2Z,6E)-farnesol	222.36630	CRDAMVZIKSXKFV-PVMFERMNSA-N	(2-cis,6-trans)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol	(Z,E)-farnesol	(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol	InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11-		chebi:28600		beilstein	1723038;	;cas	3790-71-4;	;kegg	C03220;	;formula	C15H26O
chebi:70472				citrusoside D		652.64030	InChI=1S/C31H40O15/c1-15(2)42-29-26(37)28(25(36)20(13-32)44-29)46-24(35)12-31(5,39)11-23(34)45-21(30(3,4)38)14-41-27-16-6-7-22(33)43-19(16)10-18-17(27)8-9-40-18/h6-10,15,20-21,25-26,28-29,32,36-39H,11-14H2,1-5H3/t20-,21-,25-,26-,28+,29-,31?/m1/s1	OQCKBNSJKRJRSM-PCWNKMJXSA-N	CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)CC(C)(O)CC(=O)O[C@H](COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O)[C@H]1O	C31H40O15				pmid	20964319;	;formula	C31H40O15
chebi:104195				[4-[(2-fluorophenyl)methyl]-1-piperazinyl]-(1-naphthalenyl)methanone		348.414	C1CN(CCN1CC2=CC=CC=C2F)C(=O)C3=CC=CC4=CC=CC=C43	WFQQWXIFGRMRIK-UHFFFAOYSA-N	InChI=1S/C22H21FN2O/c23-21-11-4-2-7-18(21)16-24-12-14-25(15-13-24)22(26)20-10-5-8-17-6-1-3-9-19(17)20/h1-11H,12-16H2	C22H21FN2O		chebi:48739		lincs	LSM-15559;	;formula	C22H21FN2O
chebi:83935				15-hydroxypalmitic acid		272.42350	WQPQDBIUAFINBH-UHFFFAOYSA-N	InChI=1S/C16H32O3/c1-15(17)13-11-9-7-5-3-2-4-6-8-10-12-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)	15-hydroxy-hexadecanoic acid	15-hydroxyhexadecanoic acid	CC(O)CCCCCCCCCCCCCC(O)=O	C16H32O3		chebi:15904	chebi:24654		reaxys	1784472;	;formula	C16H32O3;	;pmid	6793561
chebi:120080				3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]benzamide		BVKYPNZNGBYIEE-BBWFWOEESA-N	380.411	C19H25FN2O5	InChI=1S/C19H25FN2O5/c20-14-3-1-2-13(10-14)19(25)21-16-5-4-15(27-17(16)12-23)11-18(24)22-6-8-26-9-7-22/h1-3,10,15-17,23H,4-9,11-12H2,(H,21,25)/t15-,16+,17-/m0/s1	C1C[C@H]([C@@H](O[C@@H]1CC(=O)N2CCOCC2)CO)NC(=O)C3=CC(=CC=C3)F				lincs	LSM-31523;	;formula	C19H25FN2O5
chebi:75544				feruloylagmatine		InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/b7-5+	(2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide	306.36020	1-(trans-4'-hydroxy-3'-methoxycinnamoylamino)-4-guanidinobutane	COc1cc(\\C=C\\C(=O)NCCCCNC(N)=N)ccc1O	C15H22N4O3	UBMDAKWARMURDL-FNORWQNLSA-N	N1-trans-Feruloylagmatine		chebi:86091		kegg	C18325;	;hmdb	HMDB37107;	;formula	C15H22N4O3;	;metacyc	CPD-12236;	;pmid	10993146	18649321	19521717	18270436;	;reaxys	7650492
chebi:99394				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-phenoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid		C23H27NO8S	477.529	WUYMKGAOXGWOLL-OJWCNPDFSA-N	InChI=1S/C23H27NO8S/c25-16-13-24(21-11-8-19(12-23(26)27)32-22(21)15-30-14-16)33(28,29)20-9-6-18(7-10-20)31-17-4-2-1-3-5-17/h1-7,9-10,16,19,21-22,25H,8,11-15H2,(H,26,27)/t16-,19-,21-,22+/m1/s1	C1C[C@@H]2[C@H](COC[C@@H](CN2S(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)O)O[C@H]1CC(=O)O		chebi:35618		lincs	LSM-10773;	;formula	C23H27NO8S
chebi:124264				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide		620.589	CBQVGICLIDWTFD-GVNDJSPXSA-N	InChI=1S/C30H35Cl2N3O5S/c1-20-16-35(21(2)19-36)30(37)15-23-14-24(33-41(38,39)25-7-5-4-6-8-25)10-12-28(23)40-29(20)18-34(3)17-22-9-11-26(31)27(32)13-22/h4-14,20-21,29,33,36H,15-19H2,1-3H3/t20-,21-,29-/m1/s1	C30H35Cl2N3O5S	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO		chebi:35358		lincs	LSM-35706;	;formula	C30H35Cl2N3O5S
chebi:29039		chebi:11878	chebi:20188		1,2-diacyl-sn-glycero-3-phospho-1'-(3'-O-L-lysyl)-sn-glycerol		3-phosphatidyl-1'-(3'-O-L-lysyl)glycerol	NCCCC[C@H](N)C(=O)OC[C@H](O)COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O	428.32890	C14H25N2O11PR2		chebi:17517		kegg	C04482;	;formula	C14H25N2O11PR2
chebi:15854		chebi:8723	chebi:15001	chebi:602929	chebi:569215	chebi:127176	chebi:26499	chebi:355947		quinine		Quinine	chinine	(9R)-6'-methoxy-8alpha-cinchonan-9-ol	InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1	quinina	(-)-quinine	324.41680	[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12	quinine	6'-methoxycinchonidine	Chinin	chininum	LOUPRKONTZGTKE-WZBLMQSHSA-N	C20H24N2O2	(8S,9R)-quinine	(R)-(-)-quinine	(-)-Quinine	(R)-(6-methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methanol				wikipedia	Quinine;	;beilstein	91867;	;kegg	C06526	D08460;	;formula	C20H24N2O2;	;cas	130-95-0;	;drugbank	DB00468;	;pmid	2579237	14761192	11844668	2657065	7009867	11549443	18788725	17570664	12798326	10937718	11212126	18348514	11855978	17506538	15225721	15857133	12502361	17482816	15027870	8182707	12127529	17850126	16524728	12217353	16933872	10821711	12213073	11728183	12873511	12477351	10891117	15026051;	;knapsack	C00002193
chebi:70430				(+)-buxaminol C		[H][C@@]12CC[C@]3([H])C(=CC[C@]4(C)[C@]([H])([C@H](O)C[C@@]34C)[C@H](C)N(C)C)C=C1CC[C@H](NC)C2(C)C	InChI=1S/C27H46N2O/c1-17(29(7)8)24-22(30)16-27(5)21-11-10-20-18(9-12-23(28-6)25(20,2)3)15-19(21)13-14-26(24,27)4/h13,15,17,20-24,28,30H,9-12,14,16H2,1-8H3/t17-,20+,21+,22+,23-,24-,26+,27-/m0/s1	C27H46N2O	UFOMWAWIEKKLJS-KBVVDYDXSA-N	414.66690				pmid	20954721;	;formula	C27H46N2O
chebi:17185		chebi:19299	chebi:866	chebi:11410		2,3,5-trihydroxytoluene		C7H8O3	GIGNQZIJYUEWTI-UHFFFAOYSA-N	6-Methylbenzene-1,2,4-triol	6-methylbenzene-1,2,4-triol	Cc1cc(O)cc(O)c1O	2,3,5-Trihydroxytoluene	140.13662	InChI=1S/C7H8O3/c1-4-2-5(8)3-6(9)7(4)10/h2-3,8-10H,1H3				cas	767-81-7;	;um-bbd_compid	c0156;	;kegg	C03338;	;formula	C7H8O3
chebi:62337				[3)-beta-D-QuipNAc4NAc-(1->3)-beta-D-GlcpNAmA-(1->]n		(C18H28N4O9)n	[->3)-beta-D-QuipNAc4NAc-(1->3)-beta-D-GlcpNAmA-(1->]n				pmid	20357953	18523489;	;formula	(C18H28N4O9)n
chebi:106733				N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C	C30H43N3O5	525.681	LQSMEYMBJWSEPC-TUEWKVEFSA-N	InChI=1S/C30H43N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h6-8,12-15,17,21-23,28,34H,9-11,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23+,28+/m0/s1		chebi:24995		lincs	LSM-18089;	;formula	C30H43N3O5
chebi:111075				N-[[(3S,9S,10S)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		OQPYQZIBKYAWRE-ZVJSOJQNSA-N	C35H50N4O6	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h13-18,20,24-27,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26-,32+/m0/s1	622.796		chebi:24995		lincs	LSM-22518;	;formula	C35H50N4O6
chebi:40997				azafagomine		InChI=1S/C5H12N2O3/c8-2-3-5(10)4(9)1-6-7-3/h3-10H,1-2H2/t3-,4-,5-/m1/s1	PPPMSBCQTLJPKM-UOWFLXDJSA-N	148.16046	AZAFAGOMINE	[H]OC([H])([H])[C@@]1([H])N([H])N([H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])O[H]	C5H12N2O3	(3R,4R,5R)-3-(hydroxymethyl)hexahydropyridazine-4,5-diol				pdbechem	AZF;	;formula	C5H12N2O3
chebi:77210				(15Z,18Z,21Z,24Z,27Z)-triacontapentaenoate		(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate	all-cis-triaconta-15,18,21,24,27-pentaenoate	(15Z,18Z,21Z,24Z,27Z)-triacontapentaenoate	C30H49O2	C30:5(omega-3)(1-)	441.70940	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCC([O-])=O	InChI=1S/C30H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-29H2,1H3,(H,31,32)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-	WGXVWUXXHNEMLO-JLNKQSITSA-M		chebi:76567	chebi:78077	chebi:58950		formula	C30H49O2
chebi:5613				haloperidol		4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one	haloperidolum	Haldol	4-(4-(para-chlorophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone	LNEPOXFFQSENCJ-UHFFFAOYSA-N	4'-fluoro-4-(4-hydroxy-4-(4'-chlorophenyl)piperidino)butyrophenone	C21H23ClFNO2	4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)-butan-1-one	1-(3-p-fluorobenzoylpropyl)-4-p-chlorophenyl-4-hydroxypiperidine	4'-fluoro-4-(4-(p-chlorophenyl)-4-hydroxypiperidinyl)butyrophenone	375.86400	InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	gamma-(4-(p-chlorophenyl)-4-hydroxpiperidino)-p-fluorbutyrophenone	haloperidol	OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1		chebi:76224	chebi:26878		wikipedia	Haloperidol;	;cas	52-86-8;	;lincs	LSM-3512;	;kegg	D00136	C01814;	;formula	C21H23ClFNO2;	;drugbank	DB00502;	;beilstein	331267;	;patent	BE577977	GB895309	US3438991;	;pmid	25007358	7602118	11304647	10628896	6725621;	;reaxys	331267
chebi:107908				N4-ethyl-6-[2-(4-methylphenoxy)ethylthio]-N2-propan-2-yl-1,3,5-triazine-2,4-diamine		347.480	NZQDIZLTOXEKBJ-UHFFFAOYSA-N	CCNC1=NC(=NC(=N1)SCCOC2=CC=C(C=C2)C)NC(C)C	C17H25N5OS	InChI=1S/C17H25N5OS/c1-5-18-15-20-16(19-12(2)3)22-17(21-15)24-11-10-23-14-8-6-13(4)7-9-14/h6-9,12H,5,10-11H2,1-4H3,(H2,18,19,20,21,22)		chebi:35618		lincs	LSM-19285;	;formula	C17H25N5OS
chebi:51195				oxetene		CRYATLIDHPPXDV-UHFFFAOYSA-N	C1OC=C1	56.06326	2H-oxete	InChI=1S/C3H4O/c1-2-4-3-1/h1-2H,3H2	C3H4O				beilstein	4652799;	;formula	C3H4O
chebi:115694				8-(diethylaminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-benzopyran-4-one		381.423	CCN(CC)CC1=C(C=CC2=C1OC=C(C2=O)C3=CC4=C(C=C3)OCCO4)O	GQPQCJXHGVLEOY-UHFFFAOYSA-N	C22H23NO5	InChI=1S/C22H23NO5/c1-3-23(4-2)12-16-18(24)7-6-15-21(25)17(13-28-22(15)16)14-5-8-19-20(11-14)27-10-9-26-19/h5-8,11,13,24H,3-4,9-10,12H2,1-2H3		chebi:38757		lincs	LSM-27151;	;formula	C22H23NO5
chebi:25158				manganese(4+)		manganese(IV) cation	Mn	InChI=1S/Mn/q+4	54.93805	Mn(4+)	YZTQKMVBEGUONQ-UHFFFAOYSA-N	manganese(4+)	[Mn+4]	Mn(IV)	manganese(4+) ion		chebi:25155		gmelin	105683;	;formula	Mn
chebi:123846				N-[[(2R,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		InChI=1S/C22H33N5O5S/c1-15-10-27(16(2)13-28)22(29)18-9-17(24(3)4)7-8-19(18)32-20(15)11-26(6)33(30,31)21-12-25(5)14-23-21/h7-9,12,14-16,20,28H,10-11,13H2,1-6H3/t15-,16+,20+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO	479.595	IMQZVRHTFBCMDC-GUXCAODWSA-N	C22H33N5O5S		chebi:23665		lincs	LSM-35288;	;formula	C22H33N5O5S
chebi:119233				LSM-30682		C29H33FN2O5S	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	540.648	InChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-37-28(20)17-31(3)38(35,36)24-14-12-23(30)13-15-24/h4-15,20-21,28,33H,16-19H2,1-3H3/t20-,21-,28+/m0/s1	MCHUCWXKRNBTOC-YHGPEZAFSA-N		chebi:35358		lincs	LSM-30682;	;formula	C29H33FN2O5S
chebi:102209				LSM-13567		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OCC(C)C)C4=CC=CC=C4N2C)[C@H](C)CO	535.676	QLIZXZIZGKFZES-OREGWCPLSA-N	InChI=1S/C31H41N3O5/c1-20(2)18-39-31(37)32(5)16-27-21(3)15-34(22(4)17-35)30(36)29-28(24-12-8-7-11-23(24)19-38-27)25-13-9-10-14-26(25)33(29)6/h7-14,20-22,27,35H,15-19H2,1-6H3/t21-,22+,27+/m0/s1	C31H41N3O5		chebi:46867		lincs	LSM-13567;	;formula	C31H41N3O5
chebi:116008				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		InChI=1S/C27H41N3O5/c1-6-25(31)30-15-18(2)24(34-5)16-29(4)27(33)22-13-12-21(14-23(22)35-17-19(30)3)28-26(32)20-10-8-7-9-11-20/h12-14,18-20,24H,6-11,15-17H2,1-5H3,(H,28,32)/t18-,19+,24+/m1/s1	487.633	RENBNVSQSOQEFF-IMWIBFENSA-N	C27H41N3O5	CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@@H]1C)C)OC)C		chebi:24995		lincs	LSM-27464;	;formula	C27H41N3O5
chebi:120615				2-(6-cyano-1-indolyl)-N-cyclohexylacetamide		C1CCC(CC1)NC(=O)CN2C=CC3=C2C=C(C=C3)C#N	281.353	InChI=1S/C17H19N3O/c18-11-13-6-7-14-8-9-20(16(14)10-13)12-17(21)19-15-4-2-1-3-5-15/h6-10,15H,1-5,12H2,(H,19,21)	C17H19N3O	RXMIGIZQJGELGV-UHFFFAOYSA-N				lincs	LSM-32058;	;formula	C17H19N3O
chebi:58425				5-oxo-4,5-dihydro-2-furylacetate		[O-]C(=O)CC1=CCC(=O)O1	141.10150	(5-oxo-4,5-dihydrofuran-2-yl)acetate	ZPEHSARSWGDCEX-UHFFFAOYSA-M	InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/p-1	C6H5O4	(4,5-dihydro-5-oxofuran-2-yl)-acetate		chebi:35757		beilstein	6197268;	;metacyc	3-OXOADIPATE-ENOL-LACTONE;	;formula	C6H5O4
chebi:100915				LSM-12289		HAVPCKYPPPKWEI-IOKPGSKQSA-N	594.724	InChI=1S/C31H38N4O6S/c1-19-15-35(20(2)17-36)31(37)29-28(25-13-9-10-14-26(25)34(29)6)24-12-8-7-11-23(24)18-40-27(19)16-33(5)42(38,39)30-21(3)32-41-22(30)4/h7-14,19-20,27,36H,15-18H2,1-6H3/t19-,20+,27-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@@H](C)CO	C31H38N4O6S		chebi:46867		lincs	LSM-12289;	;formula	C31H38N4O6S
chebi:100678				2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		VUOOERVJSWLFKU-CEWLAPEOSA-N	InChI=1S/C22H33N3O5S/c1-17-5-8-19(9-6-17)31(28,29)24-20-10-7-18(30-21(20)16-26)15-22(27)23-11-14-25-12-3-2-4-13-25/h5-10,18,20-21,24,26H,2-4,11-16H2,1H3,(H,23,27)/t18-,20+,21+/m0/s1	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCCN3CCCCC3	C22H33N3O5S	451.581		chebi:35358		lincs	LSM-12052;	;formula	C22H33N3O5S
chebi:126319				[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(2-pyrazinyl)methanone		416.473	C24H24N4O3	COC1=CC=CC(=C1)C2=CC3=C(C=C2)N[C@@H]([C@H]4[C@@H]3N(CC4)C(=O)C5=NC=CN=C5)CO	InChI=1S/C24H24N4O3/c1-31-17-4-2-3-15(11-17)16-5-6-20-19(12-16)23-18(22(14-29)27-20)7-10-28(23)24(30)21-13-25-8-9-26-21/h2-6,8-9,11-13,18,22-23,27,29H,7,10,14H2,1H3/t18-,22+,23-/m0/s1	GMDSXMKSKJEZHK-NMNUPHIUSA-N				lincs	LSM-37885;	;formula	C24H24N4O3
chebi:95740				(2S)-2-[(4S,5S)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C26H40N2O5S	492.673	InChI=1S/C26H40N2O5S/c1-5-6-7-8-22-9-10-26-24(15-22)33-25(18-27(4)17-23-11-13-32-14-12-23)20(2)16-28(21(3)19-29)34(26,30)31/h9-10,15,20-21,23,25,29H,5-6,11-14,16-19H2,1-4H3/t20-,21-,25+/m0/s1	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)CC3CCOCC3)C)[C@@H](C)CO	YPWSXDREONXLFW-STWLZBDKSA-N		chebi:35618		lincs	LSM-7119;	;formula	C26H40N2O5S
chebi:121249				N-[5-[[2-(4-acetamidoanilino)-2-oxoethyl]thio]-1,3,4-thiadiazol-2-yl]-5-bromo-2-furancarboxamide		C17H14BrN5O4S2	InChI=1S/C17H14BrN5O4S2/c1-9(24)19-10-2-4-11(5-3-10)20-14(25)8-28-17-23-22-16(29-17)21-15(26)12-6-7-13(18)27-12/h2-7H,8H2,1H3,(H,19,24)(H,20,25)(H,21,22,26)	JGTZKOADSIAIBS-UHFFFAOYSA-N	CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(S2)NC(=O)C3=CC=C(O3)Br	496.361		chebi:13248	chebi:22160		lincs	LSM-32692;	;formula	C17H14BrN5O4S2
chebi:58879				N-acetylphosphinothricin(2-)		VZVQOWUYAAWBCP-UHFFFAOYSA-L	C7H12NO5P	2-acetamido-4-(methylphosphinato)butanoate	InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)/p-2	CC(=O)NC(CCP(C)([O-])=O)C([O-])=O	221.14760	N-acetylphosphinothricin		chebi:35757		formula	C7H12NO5P
chebi:92570				N-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-3-isoxazolecarboxamide		COC1=C(C=C(C=C1)Cl)NC(=O)C2=NOC(=C2)C3CC3	XMYPAHSBBFKWKD-UHFFFAOYSA-N	292.718	C14H13ClN2O3	InChI=1S/C14H13ClN2O3/c1-19-12-5-4-9(15)6-10(12)16-14(18)11-7-13(20-17-11)8-2-3-8/h4-8H,2-3H2,1H3,(H,16,18)				lincs	LSM-2714;	;formula	C14H13ClN2O3
chebi:121595				N-[4-[[4-(4-acetamidoanilino)-6-(4-ethyl-1-piperazinyl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide		DKNFDAXWMOSUTI-UHFFFAOYSA-N	InChI=1S/C25H31N9O2/c1-4-33-13-15-34(16-14-33)25-31-23(28-21-9-5-19(6-10-21)26-17(2)35)30-24(32-25)29-22-11-7-20(8-12-22)27-18(3)36/h5-12H,4,13-16H2,1-3H3,(H,26,35)(H,27,36)(H2,28,29,30,31,32)	C25H31N9O2	489.574	CCN1CCN(CC1)C2=NC(=NC(=N2)NC3=CC=C(C=C3)NC(=O)C)NC4=CC=C(C=C4)NC(=O)C				lincs	LSM-33038;	;formula	C25H31N9O2
chebi:38447				tetrachloro-trans,trans-muconic acid		OPEJMVTXTHBTBS-ZPUQHVIOSA-N	(E,E)-2,3,4,5-tetrachloro-2,4-hexadienedioic acid	OC(=O)C(\\Cl)=C(Cl)\\C(Cl)=C(/Cl)C(O)=O	(2E,4E)-2,3,4,5-tetrachlorohexa-2,4-dienedioic acid	C6H2Cl4O4	InChI=1S/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/b3-1+,4-2+	279.88848		chebi:38437		beilstein	2277422;	;formula	C6H2Cl4O4
chebi:133778				1alpha-hydroxyandrost-4-ene-3,17-dione		InChI=1S/C19H26O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h9,13-15,17,22H,3-8,10H2,1-2H3/t13-,14-,15-,17-,18-,19-/m0/s1	[C@@H]1(CC(C=C2[C@]1([C@@]3([C@@](CC2)([C@]4([C@](CC3)(C(CC4)=O)C)[H])[H])[H])C)=O)O	302.409	JVRABWKGNATXPC-HQRJMKCBSA-N	1alpha-hydroxyandrost-4-ene-3,17-dione	C19H26O3		chebi:47909	chebi:19168		pmid	26478560;	;formula	C19H26O3;	;metacyc	CPD-18924
chebi:80554				N-Desmethyltamoxifen		CC\\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCNC)cc1	C25H27NO	InChI=1S/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/b25-24-	357.48800	NYDCDZSEEAUOHN-IZHYLOQSSA-N				cas	31750-48-8;	;kegg	C16546;	;formula	C25H27NO
chebi:75618				procyanidin B8		O[C@@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@H]1[C@H](O)[C@H](Oc3cc(O)cc(O)c13)c1ccc(O)c(O)c1)c2O	(2R,2'R,3S,3'R,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3',5,5',7,7'-hexol	catechin-(4alpha->6)-epicatechin	InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26+,28+,29-,30-/m1/s1	GMISZFQPFDAPGI-JJYFIROESA-N	C30H26O12	578.52020				cas	12798-60-6;	;wikipedia	Procyanidin_B8;	;hmdb	HMDB38369;	;reaxys	4902614;	;formula	C30H26O12
chebi:94508				4-[amino-(hydroxyamino)methylidene]-2,6-dihydroxy-1-cyclohexa-2,5-dienone		XNZIUZXTCXGBPF-UHFFFAOYSA-N	InChI=1S/C7H8N2O4/c8-7(9-13)3-1-4(10)6(12)5(11)2-3/h1-2,9-11,13H,8H2	C1=C(C(=O)C(=CC1=C(N)NO)O)O	184.150	C7H8N2O4				lincs	LSM-5297;	;formula	C7H8N2O4
chebi:62177				\{3)-[beta-D-GlcpNAc-(1->4)]-alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->\}n		{3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-alpha-D-rhamnopyranosyl-(1->3)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->}n	{3)-[N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->}n	C32H53NO21	{3)-[beta-D-GlcNAc-(1->4)]-alpha-D-Rha-(1->3)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->}n	787.75730				pmid	10559159;	;formula	C32H53NO21
chebi:82334				2,4-Hexadienal		BATOPAZDIZEVQF-MQQKCMAXSA-N	(E,E)-2,4-Hexadienal	InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+	C\\C=C\\C=C\\C=O	C6H8O	96.12710		chebi:35746		cas	142-83-6;	;kegg	C19249;	;formula	C6H8O
chebi:112891				4-(4-hydroxyphenyl)-N-(phenylmethyl)-1-piperazinecarbothioamide		ILQJOZHUJMFHCU-UHFFFAOYSA-N	C1CN(CCN1C2=CC=C(C=C2)O)C(=S)NCC3=CC=CC=C3	C18H21N3OS	327.446	InChI=1S/C18H21N3OS/c22-17-8-6-16(7-9-17)20-10-12-21(13-11-20)18(23)19-14-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H,19,23)				lincs	LSM-24301;	;formula	C18H21N3OS
chebi:68720				chaetochromin C		ZHECJFNKDQXHIW-FHZGLPGMSA-N	CC1CC(=O)c2c(O1)cc1c(c(O)cc(O)c1c2O)-c1c(O)cc(O)c2c(O)c3C(=O)[C@H](C)[C@@H](C)Oc3cc12	(2R,3R)-5,5',6,6',8,8'-hexahydroxy-2,2',3-trimethyl-2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione	532.49490	C29H24O10	InChI=1S/C29H24O10/c1-9-4-14(30)25-19(38-9)5-12-21(15(31)7-17(33)23(12)28(25)36)22-13-6-20-26(27(35)10(2)11(3)39-20)29(37)24(13)18(34)8-16(22)32/h5-11,31-34,36-37H,4H2,1-3H3/t9?,10-,11-/m1/s1				chemspider	24679261;	;pmid	3594673;	;formula	C29H24O10;	;reaxys	5787447
chebi:130119				1-[(1S,2aS,8bS)-4-(4-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone		InChI=1S/C19H19FN2O4S/c1-12(24)22-17-10-21(27(25,26)14-8-6-13(20)7-9-14)16-5-3-2-4-15(16)19(17)18(22)11-23/h2-9,17-19,23H,10-11H2,1H3/t17-,18-,19+/m1/s1	390.430	CC(=O)N1[C@@H]2CN(C3=CC=CC=C3[C@@H]2[C@H]1CO)S(=O)(=O)C4=CC=C(C=C4)F	KXLUOHYQIRXECE-QRVBRYPASA-N	C19H19FN2O4S				lincs	LSM-41669;	;formula	C19H19FN2O4S
chebi:86065				O-dodecenoylcarnitine		dodecenoylcarnitines	dodecenoylcarnitine	C19H35NO4	C[N+](C)(C)CC(CC([O-])=O)OC([*])=O	341.48550	O-dodecenoylcarnitines		chebi:17387		formula	C19H35NO4
chebi:101723				N-[(4R,7S,8R)-5-[1,3-benzodioxol-5-yl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		561.649	UZJARJIYRQCXCT-ATLLOTDBSA-N	InChI=1S/C27H35N3O8S/c1-6-39(33,34)28-20-8-10-22-21(12-20)27(32)29(4)14-25(35-5)17(2)13-30(18(3)15-36-22)26(31)19-7-9-23-24(11-19)38-16-37-23/h7-12,17-18,25,28H,6,13-16H2,1-5H3/t17-,18+,25-/m0/s1	C27H35N3O8S	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC4=C(C=C3)OCO4)C		chebi:24995		lincs	LSM-13085;	;formula	C27H35N3O8S
chebi:63815				4-acetamidobenzoate		4-acetamidobenzoate(1-)	4-acetamidobenzoate	N-acetyl-p-aminobenzoate	QCXJEYYXVJIFCE-UHFFFAOYSA-M	C9H8NO3	InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/p-1	CC(=O)Nc1ccc(cc1)C([O-])=O	N-acetyl-4-aminobenzoate	178.16470		chebi:61666		formula	C9H8NO3
chebi:46992				4-amino-4-deoxy-alpha-L-arabinopyranose		N[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O	OEVMNXDFKAZCIM-QMKXCQHVSA-N	C5H11NO4	alpha-L-Ara4N	149.14518	4-amino-4-deoxy-alpha-L-arabinopyranose	InChI=1S/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/t2-,3-,4+,5+/m0/s1		chebi:46991		formula	C5H11NO4
chebi:101096				ethoxzolamide		258.31700	CCOc1ccc2nc(sc2c1)S(N)(=O)=O	OUZWUKMCLIBBOG-UHFFFAOYSA-N	6-ethoxy-1,3-benzothiazole-2-sulfonamide	6-Ethoxy-benzothiazole-2-sulfonic acid amide	6-ethoxybenzothiazole-2-sulfonamide	ETHOXZOLAMIDE	ethoxazolamide	C9H10N2O3S2	InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)	ethoxyzolamide	6-ethoxy-2-benzothiazolesulfonamide		chebi:35358		wikipedia	Ethoxzolamide;	;lincs	LSM-18787;	;kegg	D02441;	;formula	C9H10N2O3S2;	;patent	GB795174	US2868800;	;cas	452-35-7;	;drugbank	DB00311;	;pmid	17064072	12747791	18374572	14640555	12617903	14611846	18513964	17646100	16033263	17228881	17125255	17276072	15686931	18042384	16165351	17588751	15456265	18307288	16039853	6737424	11123998	10411484	17826101	11906288	15908201	15603956	14684333	12617904	15771455	11087579	15905091	16168653	17681760	2810337	16942027	16809036	16039848	17251018	15908204	12039560	17540563	15149691	16459077	15139757	15686894	14971907	15081039	12643899	15837325	15686895	18359629	15664816	16539401	15837316	17343373	17475500	15454239	12747790	15501039	18242985	17482815	15546717	17157501	16302824	2585443
chebi:118534				N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]ethyl]-1,3-benzodioxole-5-carboxamide		RAMPQQLLROWEJQ-CDMIOBSGSA-N	C24H29N3O7	COC1=CC=CC=C1NC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)C3=CC4=C(C=C3)OCO4	InChI=1S/C24H29N3O7/c1-31-19-5-3-2-4-17(19)26-24(30)27-18-8-7-16(34-22(18)13-28)10-11-25-23(29)15-6-9-20-21(12-15)33-14-32-20/h2-6,9,12,16,18,22,28H,7-8,10-11,13-14H2,1H3,(H,25,29)(H2,26,27,30)/t16-,18-,22+/m1/s1	471.504				lincs	LSM-29983;	;formula	C24H29N3O7
chebi:51474				FUN-1		InChI=1S/C24H18ClN2S.HI/c1-26-21-13-7-8-14-22(21)28-24(26)16-17-15-23(25)27(18-9-3-2-4-10-18)20-12-6-5-11-19(17)20;/h2-16H,1H3;1H/q+1;/p-1	2-[(2-chloro-1-phenylquinolin-4(1H)-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium iodide	528.83600	[I-].[H]C(=C1C=C(Cl)N(c2ccccc2)c2ccccc12)c1sc2ccccc2[n+]1C	C24H18ClIN2S	DSIFMINXCSHZPQ-UHFFFAOYSA-M	2-chloro-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-phenylquinolinium iodide				beilstein	9029254;	;formula	C24H18ClIN2S
chebi:80531				3-Epiecdysone		C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	464.63470	C27H44O6	UPEZCKBFRMILAV-LVRQXCCVSA-N	InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22-,23-,25+,26+,27+/m0/s1				kegg	C16496;	;formula	C27H44O6
chebi:111785				N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		InChI=1S/C32H44N4O5/c1-22-19-36(23(2)21-37)31(39)18-25-17-27(33-30(38)16-24-10-6-4-7-11-24)14-15-28(25)41-29(22)20-35(3)32(40)34-26-12-8-5-9-13-26/h4,6-7,10-11,14-15,17,22-23,26,29,37H,5,8-9,12-13,16,18-21H2,1-3H3,(H,33,38)(H,34,40)/t22-,23-,29+/m0/s1	564.717	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	JWXWRTLQHUTWJR-SBZVUBOMSA-N	C32H44N4O5		chebi:22160		lincs	LSM-23198;	;formula	C32H44N4O5
chebi:521033				dutasteride		528.52970	C27H30F6N2O2	[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(=O)Nc5cc(ccc5C(F)(F)F)C(F)(F)F)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)N2	JWJOTENAMICLJG-QWBYCMEYSA-N	InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1	(5alpha,17beta)-N-(2,5-bis(trifluoromethyl)phenyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide	alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxy-2',5'-xylidide	N-[2,5-bis(trifluoromethyl)phenyl]-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide		chebi:77727		wikipedia	Dutasteride;	;cas	164656-23-9;	;kegg	D03820;	;formula	C27H30F6N2O2;	;drugbank	DB01126;	;beilstein	7401530;	;patent	WO9507927
chebi:119726				N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide		504.579	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)C(=O)C4=CN=CC=C4)[C@@H](C)CO	InChI=1S/C28H32N4O5/c1-18-15-32(19(2)17-33)28(35)23-12-21(22-9-5-6-10-24(22)36-4)14-30-26(23)37-25(18)16-31(3)27(34)20-8-7-11-29-13-20/h5-14,18-19,25,33H,15-17H2,1-4H3/t18-,19+,25+/m1/s1	C28H32N4O5	DLWWRBINVHEARI-WYEJZRMESA-N				lincs	LSM-31170;	;formula	C28H32N4O5
chebi:98625				N-[(1S,3S,4aR,9aS)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C24H32N2O5	InChI=1S/C24H32N2O5/c27-13-21-23-19(11-17(30-21)12-22(28)25-15-6-1-2-7-15)18-10-16(8-9-20(18)31-23)26-24(29)14-4-3-5-14/h8-10,14-15,17,19,21,23,27H,1-7,11-13H2,(H,25,28)(H,26,29)/t17-,19+,21-,23-/m0/s1	428.522	C1CCC(C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5	MOMUNQNAFOIKEQ-FTJYFCJYSA-N				lincs	LSM-10004;	;formula	C24H32N2O5
chebi:116225				nomifensine		CN1CC(c2ccccc2)c2cccc(N)c2C1	Nomifenison	D,L-nomifensine	nomifensinum	Nomifensin	C16H18N2	(+-)-Nomifensin	XXPANQJNYNUNES-UHFFFAOYSA-N	InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3	R/S-nomifensine	Nomiphensine	(+-)-Nomifensine	2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine	Nomifensine	2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine	238.32750	nomifensina	8-Amino-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline	nomifensine				beilstein	484561;	;lincs	LSM-4388;	;formula	C16H18N2;	;cas	24526-64-5;	;drugbank	DB04821;	;pmid	1502708	24766210	7189402;	;reaxys	484561
chebi:96355				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		430.545	InChI=1S/C22H34N6O3/c1-17-12-27(18(2)15-29)22(30)5-4-10-28-20(11-24-25-28)16-31-21(17)14-26(3)13-19-6-8-23-9-7-19/h6-9,11,17-18,21,29H,4-5,10,12-16H2,1-3H3/t17-,18-,21-/m0/s1	NJZPXWDDBMYIMJ-WFXMLNOXSA-N	C22H34N6O3	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO		chebi:24995		lincs	LSM-7734;	;formula	C22H34N6O3
chebi:75884				N-acylindole		1-acylindoles	1-carboacylindoles	N-carboacylindole	N-acylindoles	1-carboacylindole	N-carboacylindoles	1-acylindole		chebi:37622		formula	
chebi:91518				3-[2-(ethylamino)-1-hydroxyethyl]phenol		InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3	SQVIAVUSQAWMKL-UHFFFAOYSA-N	C10H15NO2	181.232	CCNCC(C1=CC(=CC=C1)O)O				lincs	LSM-1302;	;formula	C10H15NO2
chebi:120676				(2S)-4-methyl-2-[[oxo-(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]amino]pentanoic acid methyl ester		C18H26N2O3	InChI=1S/C18H26N2O3/c1-12(2)11-16(17(21)23-3)20-18(22)19-15-10-6-8-13-7-4-5-9-14(13)15/h4-5,7,9,12,15-16H,6,8,10-11H2,1-3H3,(H2,19,20,22)/t15?,16-/m0/s1	UWYYJGGQSCUZOH-LYKKTTPLSA-N	318.411	CC(C)C[C@@H](C(=O)OC)NC(=O)NC1CCCC2=CC=CC=C12				lincs	LSM-32118;	;formula	C18H26N2O3
chebi:108015				8-(trifluoromethyl)-1H-quinolin-4-one		InChI=1S/C10H6F3NO/c11-10(12,13)7-3-1-2-6-8(15)4-5-14-9(6)7/h1-5H,(H,14,15)	C10H6F3NO	213.156	UDRWADJLLWWJOE-UHFFFAOYSA-N	C1=CC2=C(C(=C1)C(F)(F)F)NC=CC2=O				lincs	LSM-19392;	;formula	C10H6F3NO
chebi:86186				1-[(11Z)-octadecenoyl]-2-[(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl]-sn-glycero-3-phosphocholine		InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25,27,31,33,44H,6-7,9,11-13,15,18,21,23-24,26,28-30,32,34-43H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,27-25-,33-31-/t44-/m1/s1	BLXFIBZJVTVAKI-BLPZMAMRSA-N	806.10310	GPCho(18:1w7/20:5w3)	(2R)-2-{[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy}-3-{[(11Z)-octadec-11-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	1-Vaccenoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine	CCCCCC\\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	Phosphatidylcholine(18:1w7/20:5w3)	PC(18:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z))	GPCho(18:1n7/20:5n3)	PC(18:1w7/20:5w3)	PC(18:1n7/20:5n3)	Phosphatidylcholine(18:1n7/20:5n3)	C46H80NO8P		chebi:64519		hmdb	HMDB08083;	;formula	C46H80NO8P;	;lipid_maps_instance	LMGP01010844
chebi:59164				balsalazide disodium		O.O.[Na+].[Na+].Oc1ccc(cc1C([O-])=O)\\N=N\\c1ccc(cc1)C(=O)NCCC([O-])=O	bisalazine disodium	XDCNKOBSQURQOZ-MVIJUDHYSA-L	437.31170	balsalazide sodium	InChI=1S/C17H15N3O6.2Na.2H2O/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23;;;;/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26);;;2*1H2/q;2*+1;;/p-2/b20-19+;;;;	bisalazide sodique	disodium 5-[4-(2-carboxyethylcarbamoyl)phenylazo]salicylate	natrii balsalazidum	disodium 5-((4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxybenzoate dihydrate	disodium balsalazide	C17H17N3Na2O8	sodium 5-[(E)-{4-[(2-carboxylatoethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoate hydrate (2:1:2)	disodium 5-[(E)-{4-[(2-carboxylatoethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoate--water (1/2)				beilstein	8245993;	;cas	150399-21-6;	;kegg	D02715;	;formula	C17H17N3Na2O8;	;drugbank	DB01014
chebi:119969				3-(4-nitrophenyl)-N-(4-phenylbutyl)-5-(phenylmethyl)-4,6-dihydro-3aH-pyrrolo[3,4-d]isoxazole-6a-carboxamide		498.574	C1C2C(=NOC2(CN1CC3=CC=CC=C3)C(=O)NCCCCC4=CC=CC=C4)C5=CC=C(C=C5)[N+](=O)[O-]	AJVHLBIZFWJCAE-UHFFFAOYSA-N	InChI=1S/C29H30N4O4/c34-28(30-18-8-7-11-22-9-3-1-4-10-22)29-21-32(19-23-12-5-2-6-13-23)20-26(29)27(31-37-29)24-14-16-25(17-15-24)33(35)36/h1-6,9-10,12-17,26H,7-8,11,18-21H2,(H,30,34)	C29H30N4O4				lincs	LSM-31412;	;formula	C29H30N4O4
chebi:85537				4-hydroxy-3-methoxybenzene-1-sulfonic acid		COc1cc(ccc1O)S(O)(=O)=O	4-Hydroxy-3-methoxybenzenesulfonic acid	Sulfogaiacol	Guaiacolsulfonic acid	QDRCGSIKAHSALR-UHFFFAOYSA-N	4-Hydroxy-3-methoxybenzenesulphonic acid	204.20000	4-hydroxy-3-methoxybenzene-1-sulfonic acid	C7H8O5S	InChI=1S/C7H8O5S/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4,8H,1H3,(H,9,10,11)		chebi:25235	chebi:33555		cas	7134-11-4;	;reaxys	517417;	;formula	C7H8O5S
chebi:17265		chebi:7664	chebi:21930	chebi:12703		O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate		(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-{[5-deoxy-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl]oxy}-3,6-dihydroxycyclohexyl dihydrogen phosphate	O-1,4-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate	InChI=1S/C14H29N6O11P/c1-3-14(25,2-21)10(24)11(29-3)30-8-4(19-12(15)16)6(22)5(20-13(17)18)9(7(8)23)31-32(26,27)28/h3-11,21-25H,2H2,1H3,(H4,15,16,19)(H4,17,18,20)(H2,26,27,28)/t3-,4-,5+,6-,7-,8+,9-,10-,11-,14+/m0/s1	488.38740	Dihydrostreptosyl streptidine 6-phosphate	C14H29N6O11P	DHSSP	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)[C@H](O)[C@@]1(O)CO	RUBKAAVMXLSLAZ-UVTYLADFSA-N				cas	59719-49-2;	;kegg	C04767;	;formula	C14H29N6O11P
chebi:17514		chebi:41780	chebi:14038	chebi:3969		cyanide		26.01740	Zyanid	CN-	CYANIDE ION	Prussiate	CN	cyanide	Cyanide	CN(-)	XFXPMWWXUTWYJX-UHFFFAOYSA-N	nitridocarbonate(1-)	[C-]#N	InChI=1S/CN/c1-2/q-1				wikipedia	Cyanide;	;beilstein	1900509;	;pdbechem	CYN;	;kegg	C00177;	;hmdb	HMDB02084;	;gmelin	89;	;formula	CN;	;cas	57-12-5;	;reaxys	1900509;	;metacyc	CPD-13584;	;pmid	11386635	14871577	7839575	17554165
chebi:107790				1-[4-(benzenesulfonyl)-1-piperazinyl]-2-[[1-(2-methylpropyl)-2-benzimidazolyl]thio]ethanone		C23H28N4O3S2	VKTXJWZOKWXDQS-UHFFFAOYSA-N	472.626	CC(C)CN1C2=CC=CC=C2N=C1SCC(=O)N3CCN(CC3)S(=O)(=O)C4=CC=CC=C4	InChI=1S/C23H28N4O3S2/c1-18(2)16-27-21-11-7-6-10-20(21)24-23(27)31-17-22(28)25-12-14-26(15-13-25)32(29,30)19-8-4-3-5-9-19/h3-11,18H,12-17H2,1-2H3		chebi:35358		lincs	LSM-19167;	;formula	C23H28N4O3S2
chebi:83813				proteinogenic amino acid		canonical amino acids	proteinogenic amino acids	canonical amino acid		chebi:33575		wikipedia	Proteinogenic_amino_acid;	;formula	
chebi:45895		chebi:26877	chebi:45893		tert-butanol		(CH3)3C-OH	trimethylmethanol	TERTIARY-BUTYL ALCOHOL	t-butanol	InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3	2-methylpropan-2-ol	CC(C)(C)O	C4H10O	t-butyl alchohol	1,1-dimethylethanol	74.12160	DKGAVHZHDRPRBM-UHFFFAOYSA-N	t-Butylalkohol	tert-butyl alcohol	tert-butanol	trimethylcarbinol		chebi:26878		wikipedia	Tert-Butyl_alcohol;	;beilstein	906698;	;pdbechem	TBU;	;hmdb	HMDB31456;	;gmelin	1833;	;formula	C4H10O	74.12160;	;um-bbd_compid	c0516;	;cas	75-65-0;	;reaxys	906698;	;pmid	11409007	11452135
chebi:46202				undecanal		Undecylaldehyde	undecyl aldehyde	undecanal	C11H22O	KMPQYAYAQWNLME-UHFFFAOYSA-N	170.29180	InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3	CCCCCCCCCCC=O	Undecanaldehyde	n-Undecanal	Undecylic aldehyde		chebi:35746		wikipedia	Undecanal;	;pdbechem	UNA;	;hmdb	HMDB30941;	;formula	C11H22O;	;lipid_maps_instance	LMFA06000064;	;cas	112-44-7;	;pmid	23857364	22797778;	;reaxys	1753213
chebi:119269				LSM-30718		InChI=1S/C28H35N3O4/c1-18-14-31(19(2)16-32)28(34)27-26(23-12-8-9-13-24(23)30(27)5)22-11-7-6-10-21(22)17-35-25(18)15-29(4)20(3)33/h6-13,18-19,25,32H,14-17H2,1-5H3/t18-,19-,25+/m1/s1	SZJJHZGBIZRROX-RRQZXNHTSA-N	C28H35N3O4	477.596	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C)C4=CC=CC=C4N2C)[C@H](C)CO		chebi:46867		lincs	LSM-30718;	;formula	C28H35N3O4
chebi:17613		chebi:10191	chebi:22342	chebi:12778		all-trans-heptaprenyl diphosphate		all-trans-heptaprenyl diphosphate	C35H60O7P2	InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+	all-trans-Heptaprenyl diphosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O	(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl trihydrogen diphosphate	LSJLEXWXRKTZAJ-YUIIPXGZSA-N	654.79420		chebi:55337	chebi:53046		kegg	C04216;	;formula	C35H60O7P2
chebi:87603				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1-4)-beta-D-GlcpNAc-(1->6)]-beta-D-GalpNAc		alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1-4)-beta-D-GlcNAc-(1->6)]-beta-D-GalNAc	Fuca1-2Galb1-4GlcNAcb1-6(Fuca1-2Galb1-4GlcNAcb1-3)GalNAc	Fucalpha1-2Galbeta1-4GlcNAcbeta1-3(Fucalpha1-2Galbeta1-4GlcNAcbeta1-6)GalNAc	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-D-galactosamine	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactopyranose	InChI=1S/C48H81N3O34/c1-11-24(59)31(66)35(70)45(74-11)84-40-33(68)26(61)16(6-52)77-47(40)81-37-18(8-54)79-43(21(29(37)64)49-13(3)56)73-10-20-28(63)39(23(42(72)76-20)51-15(5)58)83-44-22(50-14(4)57)30(65)38(19(9-55)80-44)82-48-41(34(69)27(62)17(7-53)78-48)85-46-36(71)32(67)25(60)12(2)75-46/h11-12,16-48,52-55,59-72H,6-10H2,1-5H3,(H,49,56)(H,50,57)(H,51,58)/t11-,12-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41+,42?,43+,44-,45-,46-,47-,48-/m0/s1	1244.15640	NEJWCUJJQKAFHC-WKSFNFGYSA-N	C48H81N3O34	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactopyranose				pmid	25568069;	;formula	C48H81N3O34
chebi:75034		chebi:73861		1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine		phosphatidylcholine(18:0/18:1(9Z))	GPCho 18:0/18:1(9Z)	C44H86NO8P	1-octadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:0/18:1)	PC(18:0/18:1omega9)	(2R)-3-(octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate	18:0-18:1-PC	Phosphatidylcholine(36:1)	ATHVAWFAEPLPPQ-VRDBWYNSSA-N	1-stearoyl-2-oleoyl-GPC	O(P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\\CCCCCCCC)=O)(=O)[O-])CC[N+](C)(C)C	GPC(18:0/18:1)	L-alpha-1-stearoyl-2-oleoyl lecithin	(2R)-3-(octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	Phosphatidylcholine(18:0/18:1omega9)	1-Stearoyl-2-oleoyl-sn-glycero-3-phosphocholine	PC(18:0/18:1(9Z))	Phosphatidylcholine(18:0/18:1n9)	PC 18:0/18:1(9Z)	1-Steroyl-2-oleoylphosphatidylcholine	1-stearoyl-2-oleoyl-GPC (18:0/18:1)	PC(18:0/18:1n9)	1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:0/18:1w9)	PC(18:0/18:1w9)	SOPC	InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,42H,6-20,22,24-41H2,1-5H3/b23-21-/t42-/m1/s1	788.131	1-18:0-2-18:1-phosphatidylcholine		chebi:84818		cas	6753-56-6;	;hmdb	HMDB08038;	;formula	C44H86NO8P;	;lipid_maps_instance	LMGP01010761;	;metacyc	CPD-8278;	;reaxys	6089730;	;pmid	25642819
chebi:116010				4-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C26H35N3O5	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C	WNEVNPYHFIROBB-YTZAWJCFSA-N	InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-13-20(27-25(30)19-7-10-21(32-5)11-8-19)9-12-22(23)26(31)29(4)15-24(17)33-6/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18+,24+/m1/s1	469.574		chebi:24995		lincs	LSM-27466;	;formula	C26H35N3O5
chebi:71011				hexadecasphing-4-enine(1+)		BTUSGZZCQZACPT-YYZTVXDQSA-O	CCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])CO	C16H34NO2	272.44670	hexadecasphingosine(1+)	hexadecasphing-4-enine	C16-SO	InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h12-13,15-16,18-19H,2-11,14,17H2,1H3/p+1/b13-12+/t15-,16+/m0/s1	C16 sphingosine(1+)	(2S,3R,4E)-1,3-dihydroxyhexadec-4-en-2-aminium		chebi:84410		pmid	19648650;	;formula	C16H34NO2
chebi:105002				1-(2-fluorophenyl)-3-(N-(phenylmethyl)anilino)thiourea		C1=CC=C(C=C1)CN(C2=CC=CC=C2)NC(=S)NC3=CC=CC=C3F	InChI=1S/C20H18FN3S/c21-18-13-7-8-14-19(18)22-20(25)23-24(17-11-5-2-6-12-17)15-16-9-3-1-4-10-16/h1-14H,15H2,(H2,22,23,25)	351.442	LLWHFCREIKFHTF-UHFFFAOYSA-N	C20H18FN3S				lincs	LSM-16365;	;formula	C20H18FN3S
chebi:42232				N(6)-methyl-N(6)-(3,4,5-trimethoxybenzyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine		N~6~-methyl-N~6~-(3,4,5-trimethoxybenzyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine	2,4-DIAMINO-6-[N-(3',4',5'-TRIMETHOXYBENZYL)-N-METHYLAMINO]PYRIDO[2,3-D]PYRIMIDINE	C18H22N6O3	370.40592				pdbechem	DTM;	;formula	C18H22N6O3
chebi:27696		chebi:26320	chebi:8510		prostaglandin D1		CCCCC[C@H](O)\\C=C\\[C@@H]1[C@@H](CCCCCCC(O)=O)[C@@H](O)CC1=O	InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-/m0/s1	(13E,15S)-9alpha,15-dihydroxy-11-oxoprost-13-en-1-oic acid	PGD1	C20H34O5	354.48096	5-Hydroxy-2-(3-hydroxy-1-octenyl)-3-oxocyclopentaneheptanoic acid	CIMMACURCPXICP-PNQRDDRVSA-N	Prostaglandin D1		chebi:26337		cas	17968-82-0;	;kegg	C06438;	;formula	C20H34O5;	;lipid_maps_instance	LMFA03010049
chebi:47405				(2R)-1-[4-(\{4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl\}amino)phenoxy]-3-(dimethylamino)propan-2-ol		[H]O[C@@]([H])(C([H])([H])Oc1c([H])c([H])c(N([H])c2nc([H])c([H])c(n2)N([H])c2c([H])c(Cl)c([H])c([H])c2Cl)c([H])c1[H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]	(2R)-1-[4-({4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol	InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m1/s1	GNLAGGCSJGJECE-MRXNPFEDSA-N	C21H23Cl2N5O2	448.34522		chebi:23697		pdbechem	FAL;	;formula	C21H23Cl2N5O2
chebi:101644				(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		InChI=1S/C23H35F3N4O6S/c1-6-9-27-22(32)30-11-15(2)20(35-5)12-29(4)21(31)18-8-7-17(10-19(18)36-13-16(30)3)28-37(33,34)14-23(24,25)26/h7-8,10,15-16,20,28H,6,9,11-14H2,1-5H3,(H,27,32)/t15-,16+,20-/m1/s1	552.609	CCCNC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)OC[C@@H]1C)C)OC)C	C23H35F3N4O6S	LVUSIZZVUUASSP-GQIGUUNPSA-N		chebi:24995		lincs	LSM-13007;	;formula	C23H35F3N4O6S
chebi:114945				5-(1-methyl-2-benzimidazolyl)-2-thiophenecarboxaldehyde		242.298	CN1C2=CC=CC=C2N=C1C3=CC=C(S3)C=O	InChI=1S/C13H10N2OS/c1-15-11-5-3-2-4-10(11)14-13(15)12-7-6-9(8-16)17-12/h2-8H,1H3	KWTIMXKKCXQFCD-UHFFFAOYSA-N	C13H10N2OS				lincs	LSM-26408;	;formula	C13H10N2OS
chebi:80880				Obtusifolin		284.26350	NYRXUBDGDSRBGB-UHFFFAOYSA-N	C16H12O5	COc1c(O)c(C)cc2C(=O)c3cccc(O)c3C(=O)c12	InChI=1S/C16H12O5/c1-7-6-9-12(16(21-2)13(7)18)15(20)11-8(14(9)19)4-3-5-10(11)17/h3-6,17-18H,1-2H3		chebi:37484		cas	477-85-0;	;kegg	C17039;	;formula	C16H12O5
chebi:110000				1-[[(2R,3R)-8-(3-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		C26H33N5O4	479.572	CCCNC(=O)N(C)C[C@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC(=C3)C#N)[C@H](C)CO)C	InChI=1S/C26H33N5O4/c1-5-9-28-26(34)30(4)15-23-17(2)14-31(18(3)16-32)25(33)22-11-21(13-29-24(22)35-23)20-8-6-7-19(10-20)12-27/h6-8,10-11,13,17-18,23,32H,5,9,14-16H2,1-4H3,(H,28,34)/t17-,18-,23+/m1/s1	YVWHEBSLRQSAGP-PNCHPQGNSA-N				lincs	LSM-21427;	;formula	C26H33N5O4
chebi:126785				N-[[(2R,3R,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methoxyethyl)acetamide		OSQWNWVEMCGIBH-SLFFLAALSA-N	CC(=O)N(CCOC)C[C@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3	C21H30N2O4	InChI=1S/C21H30N2O4/c1-15(25)22(11-12-27-2)13-18-20(16-7-4-3-5-8-16)19(14-24)23(18)21(26)17-9-6-10-17/h3-5,7-8,17-20,24H,6,9-14H2,1-2H3/t18-,19-,20+/m0/s1	374.475				lincs	LSM-38348;	;formula	C21H30N2O4
chebi:82798				cembrene C		272.46810	C20H32	CC(C)=C1CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C1	cembrene C	InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12+,19-11+	SHVZFTWRFOQOFU-GDVLXBNMSA-N	(1E,5E,9E)-1,5,9-trimethyl-12-(propan-2-ylidene)cyclotetradeca-1,5,9-triene	(1E,5E,9E)-12-isopropylidene-1,5,9-trimethylcyclotetradeca-1,5,9-triene				metacyc	CPD-16928;	;pmid	23386483;	;formula	C20H32;	;reaxys	2107415
chebi:119361				LSM-30810		SZJJHZGBIZRROX-MPCDZSKCSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C)C4=CC=CC=C4N2C)[C@H](C)CO	C28H35N3O4	InChI=1S/C28H35N3O4/c1-18-14-31(19(2)16-32)28(34)27-26(23-12-8-9-13-24(23)30(27)5)22-11-7-6-10-21(22)17-35-25(18)15-29(4)20(3)33/h6-13,18-19,25,32H,14-17H2,1-5H3/t18-,19-,25-/m1/s1	477.596		chebi:46867		lincs	LSM-30810;	;formula	C28H35N3O4
chebi:79049				L-glucopyranuronic acid		L-glucopyranuronic acid	InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m1/s1	194.13940	AEMOLEFTQBMNLQ-LSGJAIDOSA-N	C6H10O7	OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O		chebi:79048		formula	C6H10O7
chebi:108631				1-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		541.683	SKOKKYKZTHPAKC-CEYNDMKZSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	C29H43N5O5	InChI=1S/C29H43N5O5/c1-18-14-34(19(2)17-35)28(36)23-12-9-13-24(30-29(37)31-26-20(3)32-39-21(26)4)27(23)38-25(18)16-33(5)15-22-10-7-6-8-11-22/h9,12-13,18-19,22,25,35H,6-8,10-11,14-17H2,1-5H3,(H2,30,31,37)/t18-,19+,25-/m0/s1		chebi:35618		lincs	LSM-20031;	;formula	C29H43N5O5
chebi:69275				Inflatin F		CGCDOVOCJQXOOK-NVXFIYROSA-N	434.43640	[H][C@]1(O[C@@H](C)[C@H](C)c2oc(=O)cc(OC)c12)O[C@@H]1O[C@@H](C)[C@H](C)c2oc(=O)cc(OC)c12	(5S,7S,8S)-4-methoxy-5-[[(5S,7S,8S)-4-methoxy-7,8-dimethyl-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyran-5-yl]oxy]-7,8-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one	InChI=1S/C22H26O9/c1-9-11(3)27-21(17-13(25-5)7-15(23)29-19(9)17)31-22-18-14(26-6)8-16(24)30-20(18)10(2)12(4)28-22/h7-12,21-22H,1-6H3/t9-,10-,11-,12-,21-,22-/m0/s1	C22H26O9				pmid	21812410;	;formula	C22H26O9
chebi:118731				3-chloro-N-[(2R,3S,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		PCAWZXQDZTWTAN-BPUTZDHNSA-N	InChI=1S/C16H25ClN2O6S2/c1-2-26(21,22)18-9-8-13-6-7-15(16(11-20)25-13)19-27(23,24)14-5-3-4-12(17)10-14/h3-5,10,13,15-16,18-20H,2,6-9,11H2,1H3/t13-,15-,16-/m0/s1	440.965	CCS(=O)(=O)NCC[C@@H]1CC[C@@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC(=CC=C2)Cl	C16H25ClN2O6S2				lincs	LSM-30180;	;formula	C16H25ClN2O6S2
chebi:104692				N-[(3R,9S,10R)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C35H52N4O6	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	ZMTJRORPEDZKCY-YDCVZUCISA-N	InChI=1S/C35H52N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-34(42)28-14-8-7-9-15-28)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)33(41)16-12-19-37(4)5/h7-9,14-15,17-18,21,25-27,32,40H,10-13,16,19-20,22-24H2,1-6H3,(H,36,42)/t25-,26-,27-,32-/m1/s1	624.812		chebi:24995		lincs	LSM-16055;	;formula	C35H52N4O6
chebi:67138				UDP-N-acetyl-alpha-D-galactosamine(2-)		605.33780	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	UDP-N-acetyl-alpha-D-galactosamine	InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1	LFTYTUAZOPRMMI-NESSUJCYSA-L	uridine 5'-[3-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl) diphosphate]	C17H25N3O17P2		chebi:57847		metacyc	UDP-N-ACETYL-GALACTOSAMINE;	;formula	C17H25N3O17P2
chebi:68526				1-palmitoyl-2-cis-vaccenoyl-3-alpha-D-galactosyl-sn-glycerol		757.08930	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC\\C=C/CCCCCC	InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,36-37,40-44,47-49H,3-12,14,16-35H2,1-2H3/b15-13-/t36-,37-,40+,41+,42-,43+/m1/s1	1-O-palmitoyl-2-cis-O-vaccenoyl-3-O-alpha-D-galactosyl-sn-glycerol	FJAAFGBZVPKOCR-UJGDELRESA-N	C43H80O10	Gal-DAG-s2	(2S)-1-(alpha-D-galactopyranosyloxy)-3-(hexadecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate		chebi:63751		pmid	22069376;	;formula	C43H80O10
chebi:129198				1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(2-pyridinyl)ethanone		CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CC=CC=N4	445.597	XSUKZVLFZXUSSS-UNCTUWKVSA-N	C28H35N3O2	InChI=1S/C28H35N3O2/c1-21(2)8-7-9-22-11-13-23(14-12-22)28-25-19-30(16-5-6-17-31(25)26(28)20-32)27(33)18-24-10-3-4-15-29-24/h3-4,10-15,21,25-26,28,32H,5-6,8,16-20H2,1-2H3/t25-,26-,28+/m0/s1				lincs	LSM-40749;	;formula	C28H35N3O2
chebi:100441				LSM-11816		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C)[C@H](C)CO	C25H32N2O4	424.534	PBZGESVUNIXUSB-RHGYRFJNSA-N	InChI=1S/C25H32N2O4/c1-17-13-27(18(2)15-28)25(30)23-12-8-7-11-22(23)21-10-6-5-9-20(21)16-31-24(17)14-26(4)19(3)29/h5-12,17-18,24,28H,13-16H2,1-4H3/t17-,18+,24-/m0/s1				lincs	LSM-11816;	;formula	C25H32N2O4
chebi:102512				(3S,6aR,8R,10aR)-3-hydroxy-8-[2-oxo-2-(4-pyrimidinylmethylamino)ethyl]-N-phenyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		InChI=1S/C23H29N5O5/c29-18-12-28(23(31)27-16-4-2-1-3-5-16)20-7-6-19(33-21(20)14-32-13-18)10-22(30)25-11-17-8-9-24-15-26-17/h1-5,8-9,15,18-21,29H,6-7,10-14H2,(H,25,30)(H,27,31)/t18-,19+,20+,21-/m0/s1	DCLGJFWUMIZFMI-BQJUDKOJSA-N	455.508	C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)NC3=CC=CC=C3)O)O[C@H]1CC(=O)NCC4=NC=NC=C4	C23H29N5O5				lincs	LSM-13861;	;formula	C23H29N5O5
chebi:77856				4-mercapto-4-methylpentan-2-one		4-Methyl-4-mercaptopentan-2-one	4-Methyl-4-mercapto-2-pentanone	C6H12OS	QRNZMFDCKKEPSX-UHFFFAOYSA-N	InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3	4-Methyl-4-thiolpentan-2-one	CC(=O)CC(C)(C)S	4-Mercapto-4-methyl-2-Pentanone	4-Sulfanyl-4-methylpentan-2-one	4-Methyl-4-sulfanyl-2-pentanone	4-Sulphanyl-4-methylpentan-2-one	132.22400	4-methyl-4-sulfanylpentan-2-one		chebi:51867	chebi:47908		cas	19872-52-7;	;hmdb	HMDB31519;	;formula	C6H12OS;	;agr	IND44599589;	;reaxys	1699508;	;pmid	24034138	21569935	5764296	19125618	18173243	20122692
chebi:53076				4-(ethoxymethylene)-2-phenyloxazol-5-one		pxazolone	4-(ethoxymethylidene)-2-phenyl-1,3-oxazol-5(4H)-one	4-(ethoxymethylene)-2-phenyloxazol-5(4H)-one	OXA	2-phenyl-4-(ethoxymethylene)-5(4H)-oxazolone	217.22060	2-phenyl-oxazolone	EtOX	4-ethoxymethylene-2-phenyl-4H-1,3-oxazol-5-one	SJHPCNCNNSSLPL-UHFFFAOYSA-N	InChI=1S/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3	[H]C(OCC)=C1N=C(OC1=O)c1ccccc1	2-phenyl-4-ethoxymethylene-5-oxazolone	oxazolone	phenyl Ox	C12H11NO3	2-phenyl-4-ethoxymethylene-5(4H)-oxazolone	4-Ethoxymethylene-2-phenyl-2-oxazoline-5-one	phOx	PhOx		chebi:37581		wikipedia	Oxazolone;	;beilstein	163055;	;formula	C12H11NO3;	;cas	15646-46-5;	;pmid	255158158	6689303	19647056	17163956	7868912	90089	1447476	23574330	15270872	12176098	25515858	15328335	6454743;	;reaxys	163055
chebi:71123				N-(2-hydroxytetracosatetraenoyl)-1-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	C47H83NO9	1-beta-D-glucosyl-N-(2-hydroxytetracosatetraenoyl)-15-methylhexadecasphing-4-enine		chebi:70815		formula	C47H83NO9
chebi:86941				Sinapic acid acetate		C13H14O6	ATOGPJBNWPDOAB-SNAWJCMRSA-N	266.079038168	CC(=O)OC1=C(C=C(/C=C/C(O)=O)C=C1OC)OC	InChI=1S/C13H14O6/c1-8(14)19-13-10(17-2)6-9(4-5-12(15)16)7-11(13)18-3/h4-7H,1-3H3,(H,15,16)/b5-4+		chebi:24689		formula	C13H14O6
chebi:96198				N-[[(2S,3S)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)C(=O)CC3=CC=NC=C3)[C@H](C)CO	XXZIILLLBOPLBY-RTXPOLOASA-N	480.557	C26H32N4O5	InChI=1S/C26H32N4O5/c1-17-14-30(18(2)16-31)26(34)22-11-21(6-5-19(3)32)13-28-25(22)35-23(17)15-29(4)24(33)12-20-7-9-27-10-8-20/h7-11,13,17-19,23,31-32H,12,14-16H2,1-4H3/t17-,18+,19+,23+/m0/s1		chebi:35618		lincs	LSM-7577;	;formula	C26H32N4O5
chebi:91605				N-(2-naphthalenyl)-3-bicyclo[2.2.1]heptanecarboxamide		265.350	C1CC2CC1CC2C(=O)NC3=CC4=CC=CC=C4C=C3	KPTCFZBEMVTSKM-UHFFFAOYSA-N	C18H19NO	InChI=1S/C18H19NO/c20-18(17-10-12-5-6-15(17)9-12)19-16-8-7-13-3-1-2-4-14(13)11-16/h1-4,7-8,11-12,15,17H,5-6,9-10H2,(H,19,20)				lincs	LSM-1419;	;formula	C18H19NO
chebi:129991				(1R,2aS,8bS)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinoline-2-carboxamide		C18H18FN3O2	327.354	InChI=1S/C18H18FN3O2/c19-11-5-7-12(8-6-11)21-18(24)22-15-9-20-14-4-2-1-3-13(14)17(15)16(22)10-23/h1-8,15-17,20,23H,9-10H2,(H,21,24)/t15-,16+,17+/m1/s1	ZANRKKPBGNDREH-IKGGRYGDSA-N	C1[C@@H]2[C@@H]([C@@H](N2C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=CC=C4N1				lincs	LSM-41542;	;formula	C18H18FN3O2
chebi:78160				bleomycin A5		1440.56100	Pingyangmycin	Bleomycetin	C57H89N19O21S2	C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)C(=O)NCCc1nc(cs1)-c1nc(cs1)C(=O)NCCCNCCCCN	N1-(3-((4-Aminobutyl)amino)propyl)bleomycinamide	QYOAUOAXCQAEMW-UTXKDXHTSA-N	BLM A5	InChI=1S/C57H89N19O21S2/c1-22-35(73-48(76-46(22)61)27(14-33(60)80)68-15-26(59)47(62)86)52(90)75-37(43(28-16-65-21-69-28)95-56-45(41(84)39(82)31(17-77)94-56)96-55-42(85)44(97-57(63)92)40(83)32(18-78)93-55)53(91)70-24(3)38(81)23(2)49(87)74-36(25(4)79)51(89)67-13-8-34-71-30(20-98-34)54-72-29(19-99-54)50(88)66-12-7-11-64-10-6-5-9-58/h16,19-21,23-27,31-32,36-45,55-56,64,68,77-79,81-85H,5-15,17-18,58-59H2,1-4H3,(H2,60,80)(H2,62,86)(H2,63,92)(H,65,69)(H,66,88)(H,67,89)(H,70,91)(H,74,87)(H,75,90)(H2,61,73,76)/t23-,24+,25+,26-,27-,31-,32+,36-,37-,38-,39+,40+,41-,42-,43-,44-,45-,55+,56-/m0/s1	Zhengguangmycin A5		chebi:22907		cas	11116-32-8;	;reaxys	8386869;	;formula	C57H89N19O21S2;	;pmid	20843632	19740258	23898618	23426884	24504597	23073810	14675139	23534516	23708035	23848975	23508003	22932480	23257316	22378834	24396428	23708044	24604118	23603483	23953485	23236562
chebi:124122				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3,5-dimethyl-4-isoxazolesulfonamide		C28H42N4O6S	NLGPXHHHJRXVED-HHJKRLRDSA-N	562.723	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=C(ON=C3C)C)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	InChI=1S/C28H42N4O6S/c1-18-14-32(19(2)17-33)28(34)23-12-9-13-24(30-39(35,36)27-20(3)29-38-21(27)4)26(23)37-25(18)16-31(5)15-22-10-7-6-8-11-22/h9,12-13,18-19,22,25,30,33H,6-8,10-11,14-17H2,1-5H3/t18-,19+,25-/m1/s1		chebi:35358		lincs	LSM-35564;	;formula	C28H42N4O6S
chebi:63061				UDP-rhamnose		InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5?,6-,8?,9-,10?,11-,12?,13-,14?/m1/s1	550.30240	C15H24N2O16P2	DRDCJEIZVLVWNC-MJIHKOFYSA-N	CC1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)C(O)C(O)C1O		chebi:17297		formula	C15H24N2O16P2
chebi:58767				N-acetyl-LL-2,6-diaminopimelate(1-)		KYVLWJXMCBZDRL-BQBZGAKWSA-M	CC(=O)N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O	231.22580	N-acetyl-LL-2,6-diaminopimelate	C9H15N2O5	(2S,6S)-2-acetamido-6-azaniumylheptanedioate	InChI=1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1/t6-,7-/m0/s1		chebi:35695		formula	C9H15N2O5
chebi:5674				herbimycin		InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9-,16-10+,18-12+/t17-,19-,23-,24-,26+,27+,28-/m0/s1	574.66250	MCAHMSDENAOJFZ-BVXDHVRPSA-N	C30H42N2O9	Herbimycin A	(4E,6Z,8S,9S,10E,12S,13R,14S,16S,17R)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate	Antibiotic Tan 420F	CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)\\C(C)=C\\C=C/[C@H](OC)[C@@H](OC(N)=O)\\C(C)=C\\[C@H](C)[C@H]1OC)C2=O		chebi:24995	chebi:132124		wikipedia	Herbimycin;	;kegg	C11225;	;formula	C30H42N2O9;	;cas	70563-58-5;	;reaxys	4834067;	;pmid	22526207	21543765	21743149	21198874	21505853	22420214	21488197
chebi:115442				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C26H34N4O5/c1-6-24(31)28-20-9-10-22-21(12-20)26(33)29(4)15-23(34-5)17(2)14-30(18(3)16-35-22)25(32)19-8-7-11-27-13-19/h7-13,17-18,23H,6,14-16H2,1-5H3,(H,28,31)/t17-,18+,23-/m1/s1	WCPNWHOTSKXGIK-IEGUWTFLSA-N	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C	482.573	C26H34N4O5		chebi:24995		lincs	LSM-26899;	;formula	C26H34N4O5
chebi:88053				phosphatidyl-myo-inositol 6-acylmannoside(1-)		Ac1PIM1	1,2-diacyl-sn-glycero-3-phospho-[alpha-D-6-acyl-mannopyranosyl-(1->2)-D-myo-inositol]	576.354	O=P([O-])(O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COC(*)=O)O)O)O)OC[C@@H](COC(*)=O)OC(*)=O	C18H25O19PR3		chebi:62643		pmid	12851411;	;formula	C18H25O19PR3
chebi:128795				LSM-40347		CCC(=O)N1[C@@H]([C@@H]([C@@H]1CO)C2=CC=C(C=C2)C=CC)CNC(=O)C3=CC=NC=C3	InChI=1S/C23H27N3O3/c1-3-5-16-6-8-17(9-7-16)22-19(26(20(22)15-27)21(28)4-2)14-25-23(29)18-10-12-24-13-11-18/h3,5-13,19-20,22,27H,4,14-15H2,1-2H3,(H,25,29)/t19-,20+,22+/m1/s1	UEFOLBWVTVSDRS-URVUXULASA-N	C23H27N3O3	393.480				lincs	LSM-40347;	;formula	C23H27N3O3
chebi:67824				betulone		InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-23,25,31H,1,8-18H2,2-7H3/t20-,21+,22-,23+,25+,27-,28+,29+,30+/m0/s1	JYDNKGUBLIKNAM-CNRMHUMKSA-N	C30H48O2	[H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(CO)CC[C@@H](C(C)=C)[C@]21[H]	440.70090				pmid	21438586;	;formula	C30H48O2
chebi:133111				5alpha-androstane-3beta,17alpha-diol disulfate anion		5alpha-androstan-3beta,17alpha-diol disulfate		chebi:59696		formula	
chebi:85681				water blue		disodium 2-amino-3-methyl-5-({4-[(4-sulfonatophenyl)amino]phenyl}{4-[(4-sulfonatophenyl)iminio]cyclohexa-2,5-dien-1-ylidene}methyl)benzenesulfonate	[Na+].[Na+].Cc1cc(cc(c1N)S([O-])(=O)=O)C(=C1C=CC(C=C1)=[NH+]c1ccc(cc1)S([O-])(=O)=O)c1ccc(Nc2ccc(cc2)S([O-])(=O)=O)cc1	XOSXWYQMOYSSKB-LDKJGXKFSA-L	737.73000	C.I. 42755	Acid Blue 22	InChI=1S/C32H27N3O9S3.2Na/c1-20-18-23(19-30(32(20)33)47(42,43)44)31(21-2-6-24(7-3-21)34-26-10-14-28(15-11-26)45(36,37)38)22-4-8-25(9-5-22)35-27-12-16-29(17-13-27)46(39,40)41;;/h2-19,34H,33H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b31-22-,35-25+;;	C32H25N3Na2O9S3	C.I. Acid Blue 22	Soluble Blue 3M	Marine Blue V	Cotton blue	Aniline Blue				wikipedia	Water_blue;	;cas	28631-66-5;	;pmid	25287199	25596959	25742620	25806092;	;formula	C32H25N3Na2O9S3;	;reaxys	9249268
chebi:124703				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	NEXLFLQFCDOFIH-GCKMJXCFSA-N	460.567	InChI=1S/C24H36N4O5/c1-14(2)25-24(32)27(5)12-21-15(3)11-28(16(4)13-29)23(31)19-10-18(8-9-20(19)33-21)26-22(30)17-6-7-17/h8-10,14-17,21,29H,6-7,11-13H2,1-5H3,(H,25,32)(H,26,30)/t15-,16+,21+/m0/s1	C24H36N4O5				lincs	LSM-36145;	;formula	C24H36N4O5
chebi:123492				1-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2-fluorophenyl)urea		FXQPIHLBIKTXQP-BEVDRBHNSA-N	InChI=1S/C21H25ClFN3O5S/c22-14-5-8-16(9-6-14)32(29,30)24-12-11-15-7-10-19(20(13-27)31-15)26-21(28)25-18-4-2-1-3-17(18)23/h1-6,8-9,15,19-20,24,27H,7,10-13H2,(H2,25,26,28)/t15-,19+,20-/m0/s1	C1C[C@H]([C@@H](O[C@@H]1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CO)NC(=O)NC3=CC=CC=C3F	485.959	C21H25ClFN3O5S				lincs	LSM-34934;	;formula	C21H25ClFN3O5S
chebi:97124				LSM-8503		InChI=1S/C31H36N2O4/c1-22-18-33(23(2)20-34)31(36)28-16-10-9-15-27(28)26-14-8-7-13-25(26)21-37-29(22)19-32(3)30(35)17-24-11-5-4-6-12-24/h4-16,22-23,29,34H,17-21H2,1-3H3/t22-,23-,29-/m0/s1	VEXUQYCDGUTBQK-BOSRLCDASA-N	500.630	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@@H](C)CO	C31H36N2O4		chebi:22160		lincs	LSM-8503;	;formula	C31H36N2O4
chebi:27039				trans-1,2-dihydronaphthalene-1,2-diol		trans-1,2-dihydro-1,2-naphthalenediol	rel-(1R,2R)-1,2-dihydronaphthalene-1,2-diol	C10H10O2	(1R,2R)-rel-1,2-dihydro-1,2-naphthalenediol		chebi:28516		cas	771-16-4;	;beilstein	3197796;	;formula	C10H10O2
chebi:108945				1-[2-(1-cyclohexenyl)ethyl]-5-[[4-(diethylamino)anilino]methylidene]-1,3-diazinane-2,4,6-trione		InChI=1S/C23H30N4O3/c1-3-26(4-2)19-12-10-18(11-13-19)24-16-20-21(28)25-23(30)27(22(20)29)15-14-17-8-6-5-7-9-17/h8,10-13,16,24H,3-7,9,14-15H2,1-2H3,(H,25,28,30)	CCN(CC)C1=CC=C(C=C1)NC=C2C(=O)NC(=O)N(C2=O)CCC3=CCCCC3	410.510	RFMOXJHOOXIYIA-UHFFFAOYSA-N	C23H30N4O3				lincs	LSM-20343;	;formula	C23H30N4O3
chebi:44638				2'-O-methylguanosine 5'-monophosphate		InChI=1S/C11H16N5O8P/c1-22-7-6(17)4(2-23-25(19,20)21)24-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7-,10-/m1/s1	YPMKZCOIEXUDSS-KQYNXXCUSA-N	C11H16N5O8P	2-O-Mgmp	377.24720	2'-O-methylguanosine 5'-(dihydrogen phosphate)	CO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1cnc2c1nc(N)[nH]c2=O		chebi:37121		cas	24121-01-5;	;pdbechem	OMG;	;reaxys	1185898;	;formula	C11H16N5O8P
chebi:81818				Flupoxam		C19H14ClF5N4O2	InChI=1S/C19H14ClF5N4O2/c20-14-7-6-13(8-12(14)9-31-10-18(21,22)19(23,24)25)29-17(11-4-2-1-3-5-11)27-16(28-29)15(26)30/h1-8H,9-10H2,(H2,26,30)	NC(=O)c1nc(-c2ccccc2)n(n1)-c1ccc(Cl)c(COCC(F)(F)C(F)(F)F)c1	460.78500	AOQMRUTZEYVDIL-UHFFFAOYSA-N		chebi:59859		kegg	C18543;	;formula	C19H14ClF5N4O2
chebi:61232				N-acylphosphatidylethanolamine		C8H11NO9PR3	OP(=O)(OCCNC([*])=O)OC[C@@H](COC([*])=O)OC([*])=O	296.14800		chebi:16038	chebi:29347		metacyc	N-Acylphosphatidylethanolamines;	;formula	C8H11NO9PR3;	;pmid	7733669	14634025	16527816	8442663	19041747
chebi:112503				(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		QHTRHHVBBSPOHC-SFYKDHMMSA-N	459.583	InChI=1S/C24H37N5O4/c1-18-13-28(19(2)16-30)24(31)10-7-11-29-21(12-25-26-29)17-33-23(18)15-27(3)14-20-8-5-6-9-22(20)32-4/h5-6,8-9,12,18-19,23,30H,7,10-11,13-17H2,1-4H3/t18-,19-,23+/m0/s1	C24H37N5O4	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3OC)[C@@H](C)CO		chebi:24995		lincs	LSM-23915;	;formula	C24H37N5O4
chebi:93116				3-pyridin-4-yl-8-quinolinol		C1=CC2=CC(=CN=C2C(=C1)O)C3=CC=NC=C3	InChI=1S/C14H10N2O/c17-13-3-1-2-11-8-12(9-16-14(11)13)10-4-6-15-7-5-10/h1-9,17H	DKCWJRKSDJZRQP-UHFFFAOYSA-N	C14H10N2O	222.243				lincs	LSM-3423;	;formula	C14H10N2O
chebi:105439				1-[[[2-(difluoromethoxy)phenyl]-oxomethyl]amino]-3-(3-methylphenyl)thiourea		C16H15F2N3O2S	CC1=CC(=CC=C1)NC(=S)NNC(=O)C2=CC=CC=C2OC(F)F	YMDZIEDQBSJLJF-UHFFFAOYSA-N	InChI=1S/C16H15F2N3O2S/c1-10-5-4-6-11(9-10)19-16(24)21-20-14(22)12-7-2-3-8-13(12)23-15(17)18/h2-9,15H,1H3,(H,20,22)(H2,19,21,24)	351.373		chebi:22723		lincs	LSM-16802;	;formula	C16H15F2N3O2S
chebi:81848				dimethomorph		C21H22ClNO4	InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3	387.85700	COc1ccc(cc1OC)C(=CC(=O)N1CCOCC1)c1ccc(Cl)cc1	(2Xi)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(morpholin-4-yl)prop-2-en-1-one	QNBTYORWCCMPQP-UHFFFAOYSA-N	4-(3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propenyl)morpholine				pesticides	dimethomorph;	;kegg	C18583;	;formula	C21H22ClNO4;	;cas	110488-70-5;	;patent	US4933449	EP294907;	;pmid	25306333	23496017;	;reaxys	8396839
chebi:115870				1-(4-chlorophenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33ClN4O4	InChI=1S/C25H33ClN4O4/c1-16-13-29(3)17(2)15-34-22-12-20(28-25(32)27-19-8-6-18(26)7-9-19)10-11-21(22)24(31)30(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17+,23+/m1/s1	489.008	JEYMQXVPUHGLIB-DGGJZMOXSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-27327;	;formula	C25H33ClN4O4
chebi:31900				Neticonazole hydrochloride		Neticonazole hydrochloride	C17H22N2OS.HCl				cas	130773-02-3;	;kegg	D01620;	;formula	C17H22N2OS.HCl
chebi:46921				indolecarboxamide		indolecarboxamides		chebi:29347		formula	
chebi:84867				nonacosanoic acid		nonacosanoic acid	IHEJEKZAKSNRLY-UHFFFAOYSA-N	C29H58O2	InChI=1S/C29H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h2-28H2,1H3,(H,30,31)	438.76960	nonacosylic acid	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O		chebi:27283	chebi:39418		wikipedia	Nonacosylic_acid;	;hmdb	HMDB02230;	;formula	C29H58O2;	;lipid_maps_instance	LMFA01010029;	;cas	4250-38-8;	;metacyc	CPD-8510;	;pmid	21899477	21954553	11014275;	;knapsack	C00037560;	;reaxys	1802983
chebi:48214				kinamycin B		C20H16N2O8	(1R,2R,3R,4S)-11-diazo-1,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluoren-2-yl acetate	CC(=O)O[C@@]1(C)[C@H](O)[C@@H](O)c2c([C@H]1O)c(=[N+]=[N-])c1c2c(=O)c2cccc(O)c2c1=O	412.34960	UZCOWBDCSCNWHJ-MTQWCTHYSA-N	InChI=1S/C20H16N2O8/c1-6(23)30-20(2)18(28)13-11(17(27)19(20)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,17-19,24,27-29H,1-2H3/t17-,18+,19+,20+/m0/s1				beilstein	503790;	;cas	35303-13-0;	;formula	C20H16N2O8
chebi:111503				validamine 7-phosphate(1-)		InChI=1S/C7H16NO7P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h3-7,9-11H,1-2,8H2,(H2,12,13,14)/p-1/t3-,4+,5-,6+,7+/m1/s1	C7H15NO7P	WTRFKFAOQHUCRP-UOYQFSTFSA-M	256.171	C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COP([O-])(=O)[O-])O)O)O)[NH3+]	[(1R,2R,3S,4S,5S)-5-azaniumyl-2,3,4-trihydroxycyclohexyl]methyl phosphate	validamine 7-phosphate				metacyc	CPD-18788;	;formula	C7H15NO7P;	;pmid	23028689
chebi:103098				LSM-14443		ZMVBPFYUTZNCSY-KAKDDGLXSA-N	C1[C@@H]2[C@H]([C@@H]([C@@H](N2CC3=CC=CC=N3)C4=CC=CC(=O)N41)C(=O)NCCC5=CC=CC=C5)CO	InChI=1S/C26H28N4O3/c31-17-20-22-16-29-21(10-6-11-23(29)32)25(30(22)15-19-9-4-5-13-27-19)24(20)26(33)28-14-12-18-7-2-1-3-8-18/h1-11,13,20,22,24-25,31H,12,14-17H2,(H,28,33)/t20-,22-,24+,25+/m1/s1	C26H28N4O3	444.527		chebi:46770		lincs	LSM-14443;	;formula	C26H28N4O3
chebi:130843				LSM-42392		InChI=1S/C29H35N3O5/c1-31-15-14-23-12-13-25(35-3)26(37-23)19-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23-,25-,26-/m0/s1	CN1CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	PPQNLGLVWDESKN-LCGRTSHQSA-N	505.606	C29H35N3O5		chebi:24995		lincs	LSM-42392;	;formula	C29H35N3O5
chebi:42319				17beta-estradiol 6-O-(carboxymethyl)oxime		{[(3,17beta-dihydroxyestra-1(10),2,4-trien-6-ylidene)amino]oxy}acetic acid	Estradiol-6-(O-carboxymethyl)oxime	InChI=1S/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/b21-17+/t13-,14-,16+,18+,20+/m1/s1	AWARIMYXKAIIGO-FIIMHDCBSA-N	[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])C\\C(=N/OCC(O)=O)c1cc(O)ccc21	359.41620	Estradiol-6-cmo	C20H25NO5		chebi:36816		cas	35048-47-6;	;beilstein	2339969;	;pmid	11812141;	;formula	C20H25NO5;	;pdb	1JNH
chebi:47851				3H-phosphole		3H-phosphole	84.05626	C4H5P	FIUMNRONOVLYSS-UHFFFAOYSA-N	InChI=1S/C4H5P/c1-2-4-5-3-1/h1,3-4H,2H2	C1C=CP=C1		chebi:47849		formula	C4H5P
chebi:73260				gibberellin A34 methyl ester		methyl GA34	methyl (1S,2R,3S,4aR,4bR,7R,9aR,10S,10aR)-2,3-dihydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylate	methyl gibberellin A34	[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(=O)OC)[C@]1([H])[C@@]2(C)[C@@H](O)[C@@H](O)C[C@@]31OC2=O	KWOJOQRTFRJBKX-KXHHBJJGSA-N	O-methyl gibberellin A34	GA34 methyl ester	InChI=1S/C20H26O6/c1-9-6-19-7-10(9)4-5-12(19)20-8-11(21)15(22)18(2,17(24)26-20)14(20)13(19)16(23)25-3/h10-15,21-22H,1,4-8H2,2-3H3/t10-,11+,12-,13-,14-,15+,18+,19+,20-/m1/s1	362.41680	C20H26O6	methyl 2beta,3beta-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate	MeGA34		chebi:73268	chebi:25000	chebi:25248		metacyc	CPD-12350;	;pmid	17220201;	;formula	C20H26O6;	;reaxys	5456608
chebi:68971				uvarigrandin A		C37H66O7	(2S)-4-[(3S,13R)-3,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one	SXPGOPRMCQROGB-WGCJABNLSA-N	InChI=1S/C37H66O7/c1-3-4-5-6-7-10-13-16-19-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)20-17-14-11-8-9-12-15-18-30(38)22-21-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32+,33+,34+,35+,36+/m0/s1	622.91570	(5S)-3-[(3S,13R)-3,13-Dihydroxy-13-{(2R,2'R,5R,5'R)-5'-[(1R)-1-hydroxyundecyl]octahydro-2,2'-bifuran-5-yl}tridecyl]-5-methyl-2(5H)-furanone	[H][C@@]1(CC[C@@]([H])(O1)[C@@]1([H])CC[C@@]([H])(O1)[C@H](O)CCCCCCCCC[C@H](O)CCC1=C[C@H](C)OC1=O)[C@H](O)CCCCCCCCCC				pmid	22011319;	;formula	C37H66O7
chebi:76358				3-tert-butyl-4-hydroxyanisole		3-(1,1-dimethylethyl)-4-hydroxyanisole	o-tert-butyl-p-methoxyphenol	MRBKEAMVRSLQPH-UHFFFAOYSA-N	COc1ccc(O)c(c1)C(C)(C)C	3-BHA	180.24350	3-tert-butyl-p-hydroxyanisole	4-methoxy-6-tert-butylphenol	2-(1,1-dimethylethyl)-4-methoxyphenol	4-methoxy-2-tert-butylphenol	4-hydroxy-3-tert-butylanisole	p-methoxy-o-tert-butylphenol	2-tert-butyl-4-methoxyphenol	C11H16O2	InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3		chebi:35618		cas	921-00-6	121-00-6;	;hmdb	HMDB31848;	;pmid	3201475	4053035	6542057	7388831;	;formula	C11H16O2;	;reaxys	1867499
chebi:65218		chebi:78791		1-alkyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)		O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](CO[*])OC([*])=O)[C@H](O)[C@@H]1O	1-O-alkyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol	2-acyl-1-alkyl-sn-glycero-3-phospho-1D-myo-inositol(1-)	C10H16O12PR2	359.20120		chebi:68491		formula	C10H16O12PR2
chebi:894				2,4,5-Tribromo-1-(4-chlorobenzoyl)imidazole		443.315	2,4,5-Tribromo-1-(4-chlorobenzoyl)imidazole	Clc1ccc(cc1)C(=O)n1c(Br)nc(Br)c1Br	InChI=1S/C10H4Br3ClN2O/c11-7-8(12)16(10(13)15-7)9(17)5-1-3-6(14)4-2-5/h1-4H	OTPRLPCKQDZVGR-UHFFFAOYSA-N	C10H4Br3ClN2O				cas	15287-32-8;	;kegg	C11128;	;formula	C10H4Br3ClN2O
chebi:62484				alpha-L-Fucp-(1->2) -[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-alpha-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp		1365.24510	C52H88N2O39	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)C(O)O[C@@H]5CO)[C@@H]4O)[C@@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-Fuc-(1->2) -[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GlcNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc	InChI=1S/C52H88N2O39/c1-11-23(63)30(70)35(75)48(79-11)92-43-32(72)25(65)15(5-55)84-51(43)89-40-22(54-14(4)62)47(82-16(6-56)26(40)66)91-42-28(68)18(8-58)85-52(44(42)93-49-36(76)31(71)24(64)12(2)80-49)88-38-20(10-60)86-46(21(29(38)69)53-13(3)61)90-41-27(67)17(7-57)83-50(37(41)77)87-39-19(9-59)81-45(78)34(74)33(39)73/h11-12,15-52,55-60,63-78H,5-10H2,1-4H3,(H,53,61)(H,54,62)/t11-,12-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26+,27-,28-,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39+,40+,41-,42-,43+,44+,45?,46-,47+,48-,49-,50-,51-,52-/m0/s1	alpha-L-fucopyranosyl-(1->2)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	JZDKRTVKEJWKIM-QGFDTZFESA-N	6-deoxy-alpha-L-galactopyranosyl-(1->2)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	alpha-L-fucosyl-(1->2) -[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose				pmid	3944091;	;formula	C52H88N2O39
chebi:117198				9-oxo-N-(1-phenylethyl)-3-bicyclo[3.3.1]nonanecarboxamide		NDYPFWPCXATQQP-UHFFFAOYSA-N	285.381	CC(C1=CC=CC=C1)NC(=O)C2CC3CCCC(C2)C3=O	C18H23NO2	InChI=1S/C18H23NO2/c1-12(13-6-3-2-4-7-13)19-18(21)16-10-14-8-5-9-15(11-16)17(14)20/h2-4,6-7,12,14-16H,5,8-11H2,1H3,(H,19,21)				lincs	LSM-28647;	;formula	C18H23NO2
chebi:124743				N-[(2R,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		C30H41N5O5	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	551.678	InChI=1S/C30H41N5O5/c1-20-17-35(21(2)19-36)28(37)16-23-15-25(32-29(38)22-11-13-31-14-12-22)9-10-26(23)40-27(20)18-34(3)30(39)33-24-7-5-4-6-8-24/h9-15,20-21,24,27,36H,4-8,16-19H2,1-3H3,(H,32,38)(H,33,39)/t20-,21+,27-/m0/s1	OBYISRQTVLJVSP-ISCCLHIJSA-N		chebi:25529		lincs	LSM-36185;	;formula	C30H41N5O5
chebi:104330				2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		UPGINRWREGYSMW-PNCHPQGNSA-N	InChI=1S/C26H34N4O6/c1-17-13-30(26(33)21-8-6-7-11-27-21)18(2)15-36-22-12-19(28-24(31)16-34-4)9-10-20(22)25(32)29(3)14-23(17)35-5/h6-12,17-18,23H,13-16H2,1-5H3,(H,28,31)/t17-,18-,23+/m1/s1	C26H34N4O6	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=N3	498.572		chebi:24995		lincs	LSM-15695;	;formula	C26H34N4O6
chebi:86913				O phospho DL-threonine		2-amino-3-phosphonooxy-butanoic acid	2-amino-3-phosphonooxy-butyric acid	199.099	P(OC(C(N)C(O)=O)C)(O)(O)=O	2-amino-3-phosphonooxybutanoic acid	InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)	O-phosphonothreonine	C4H10NO6P	USRGIUJOYOXOQJ-UHFFFAOYSA-N	phosphothreonine	2-azanyl-3-phosphonooxy-butanoic acid		chebi:33704		chemspider	10724146;	;formula	C4H10NO6P
chebi:126015				(2S)-2-[(4S,5S)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		IERISQUFPFVSDP-ISJBWFOZSA-N	InChI=1S/C27H37N3O4S/c1-20-16-30(21(2)19-31)35(32,33)27-12-11-24(23-9-5-4-6-10-23)14-25(27)34-26(20)18-29(3)17-22-8-7-13-28-15-22/h7-9,11-15,20-21,26,31H,4-6,10,16-19H2,1-3H3/t20-,21-,26+/m0/s1	C27H37N3O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CN=CC=C4)[C@@H](C)CO	499.667		chebi:35618		lincs	LSM-37582;	;formula	C27H37N3O4S
chebi:34653				Congo Red		Kongorot	Direct red 28	IQFVPQOLBLOTPF-UHFFFAOYSA-L	C32H22N6Na2O6S2	C1=CC(C2=CC=C(N=NC3=CC(=C4C(=C3N)C=CC=C4)S([O-])(=O)=O)C=C2)=CC=C1N=NC5=CC(=C6C(=C5N)C=CC=C6)S([O-])(=O)=O.[Na+].[Na+]	disodium 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)	Congo red	696.667	InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2	C32H22N6O6S2.2Na	Sodium diphenyldiazo-bis-alpha-naphthylaminesulfonate	disodium 3,3'-((1,1'-biphenyl)-4,4'-diylbis(azo))bis(4-aminonaphthalene-1-sulphonate)				beilstein	3894858	741468;	;cas	573-58-0;	;kegg	C14078;	;gmelin	135213;	;formula	C32H22N6O6S2.2Na	C32H22N6Na2O6S2
chebi:69555				egonolbutanoate		5-(3-butanoyloxypropyl)-7-methoxy-2-(3,4-methylenedioxyphenyl)benzofuran	396.43310	C23H24O6	InChI=1S/C23H24O6/c1-3-5-22(24)26-9-4-6-15-10-17-13-19(29-23(17)21(11-15)25-2)16-7-8-18-20(12-16)28-14-27-18/h7-8,10-13H,3-6,9,14H2,1-2H3	3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl butanoate	ZIUFRHWVDXFFEI-UHFFFAOYSA-N	CCCC(=O)OCCCc1cc(OC)c2oc(cc2c1)-c1ccc2OCOc2c1		chebi:35618	chebi:50477	chebi:35748		reaxys	10384634;	;formula	C23H24O6;	;pmid	21939219
chebi:122419				N-[(2S,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		INOAIBAAQYWPCB-FGTMMUONSA-N	C21H34N4O5	C1CCC(C1)(C2=CN(N=N2)CC[C@H]3CC[C@@H]([C@H](O3)CO)NC(=O)C4CCOCC4)O	InChI=1S/C21H34N4O5/c26-14-18-17(22-20(27)15-6-11-29-12-7-15)4-3-16(30-18)5-10-25-13-19(23-24-25)21(28)8-1-2-9-21/h13,15-18,26,28H,1-12,14H2,(H,22,27)/t16-,17+,18-/m1/s1	422.519				lincs	LSM-33862;	;formula	C21H34N4O5
chebi:75287				(S)-dichlorprop(1-)		InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/p-1/t5-/m0/s1	C9H7Cl2O3	(2S)-2-(2,4-dichlorophenoxy)propionate	MZHCENGPTKEIGP-YFKPBYRVSA-M	(S)-(2,4-dichlorophenoxy)propanoate	234.05600	C[C@H](Oc1ccc(Cl)cc1Cl)C([O-])=O	(2S)-2-(2,4-dichlorophenoxy)propanoate		chebi:35757		formula	C9H7Cl2O3
chebi:26981				threitol		threo-tetritol	(R*,R*)-1,2,3,4-butanetetrol	rel-(2R,3R)-butane-1,2,3,4-tetrol	C4H10O4		chebi:48299		cas	7493-90-5;	;gmelin	82500;	;pmid	20717558;	;formula	C4H10O4
chebi:110206				5,7-dimethoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one		284.307	IAFBOKYTDSDNHV-UHFFFAOYSA-N	C17H16O4	COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=CC=C3)OC	InChI=1S/C17H16O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-9,14H,10H2,1-2H3		chebi:25698		lincs	LSM-21655;	;formula	C17H16O4
chebi:115519				3-[(4-methoxyphenyl)methylideneamino]-2,5,6-trimethyl-4-thieno[2,3-d]pyrimidinone		JMZMJBBPWXKWGY-UHFFFAOYSA-N	CC1=C(SC2=C1C(=O)N(C(=N2)C)N=CC3=CC=C(C=C3)OC)C	C17H17N3O2S	InChI=1S/C17H17N3O2S/c1-10-11(2)23-16-15(10)17(21)20(12(3)19-16)18-9-13-5-7-14(22-4)8-6-13/h5-9H,1-4H3	327.403				lincs	LSM-26976;	;formula	C17H17N3O2S
chebi:27840		chebi:917	chebi:19359		2,4-dimethylaniline		2,4-Dimethylaniline	2,4-DMA	2,4-dimethylbenzene-1-amine	m-4-xylidine	2-methyl-p-toluidine	2,4-xylidine	m-xylidine	2,4-dimethylbenzeneamine	4-amino-1,3-xylene	4-methyl-o-toluidine	InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3	2,4-dimethylphenylamine	2,4-dimethyl-phenylamine	CZZZABOKJQXEBO-UHFFFAOYSA-N	4-amino-1,3-dimethylbenzene	C8H11N	2,4-dimethylaniline	Cc1ccc(N)c(C)c1	asym-m-xylidene	4-amino-3-methyltoluene	2,4-xylylamine	121.17960	1-amino-2,4-dimethylbenzene	2,4-dimethylbenzenamine		chebi:50471		wikipedia	2\,4-Xylidine;	;beilstein	636243;	;kegg	C11003;	;formula	C8H11N;	;cas	95-68-1;	;reaxys	636243;	;pmid	5598917
chebi:17575		chebi:8968	chebi:22071	chebi:12750		S-(5-deoxy-D-ribos-5-yl)-L-homocysteine		C9H17NO6S	IQFWYNFDWRYSRA-BLELIYKESA-N	InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1	267.30042	N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(O)=O	S-(5-deoxy-D-ribofuranos-5-yl)-L-homocysteine	Ribose-5-S-homocysteine		chebi:24610		formula	C9H17NO6S
chebi:129563				LSM-41114		377.437	BOAKHLQELDSFEV-SBHAEUEKSA-N	InChI=1S/C22H23N3O3/c1-2-3-15-4-6-16(7-5-15)21-18-12-24(13-20(27)25(18)19(21)14-26)22(28)17-8-10-23-11-9-17/h2-11,18-19,21,26H,12-14H2,1H3/t18-,19-,21+/m1/s1	C22H23N3O3	CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4				lincs	LSM-41114;	;formula	C22H23N3O3
chebi:39225				milbemectin				chebi:39223	chebi:39222		formula	
chebi:105011				2-phenyl-5-thiophen-2-yl-3-pyrazolecarboxylic acid [2-(3-nitroanilino)-2-oxoethyl] ester		VLDPPNRSAGPASZ-UHFFFAOYSA-N	C1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=CS3)C(=O)OCC(=O)NC4=CC(=CC=C4)[N+](=O)[O-]	InChI=1S/C22H16N4O5S/c27-21(23-15-6-4-9-17(12-15)26(29)30)14-31-22(28)19-13-18(20-10-5-11-32-20)24-25(19)16-7-2-1-3-8-16/h1-13H,14H2,(H,23,27)	448.453	C22H16N4O5S				lincs	LSM-16374;	;formula	C22H16N4O5S
chebi:110670				N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C25H33N3O4/c1-17-14-27(3)18(2)16-32-22-12-11-20(26-24(29)19-9-7-6-8-10-19)13-21(22)25(30)28(4)15-23(17)31-5/h6-13,17-18,23H,14-16H2,1-5H3,(H,26,29)/t17-,18+,23-/m1/s1	GJRFAEJZYRRRGG-IEGUWTFLSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C	439.548	C25H33N3O4		chebi:24995		lincs	LSM-22115;	;formula	C25H33N3O4
chebi:62671				beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	betaGal->4betaGlcNAc->3(alphaFuc->2betaGal->4betaGlcNAc->6)beta-Gal->4betaGlcNAc->3betaGal->4betaGlc->Cer	(Gal)4 (Glc)1 (GlcNAc)3 (LFuc)1 (Cer)1	N-[(2S,3R,4E)-1-{[alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	Monofucosyllactoisooctaosylceramide	C79H135N4O47R	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer	1892.91580	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer		chebi:24121	chebi:36643		kegg	G10511;	;pmid	6194883	6203982;	;formula	C79H135N4O47R
chebi:4001				Cycloeudesmol		222.367	InChI=1S/C15H26O/c1-11-6-5-7-13(4)8-9-14(12(2,3)16)10-15(11,13)14/h11,16H,5-10H2,1-4H3/t11-,13+,14-,15+/m0/s1	C15H26O	Cycloeudesmol	JUXDFQMZOFALSA-PMOUVXMZSA-N	C[C@H]1CCC[C@]2(C)CC[C@]3(C[C@@]123)C(C)(C)O				cas	53823-06-6;	;kegg	C09651;	;knapsack	C00003123;	;formula	C15H26O
chebi:103261				LSM-14605		413.435	InChI=1S/C20H26F3N3O3/c1-4-5-12-6-7-15-16-13(10-26(15)18(12)28)14(11-27)17(19(29)24(2)3)25(16)9-8-20(21,22)23/h4-7,13-14,16-17,27H,8-11H2,1-3H3/t13-,14-,16+,17-/m0/s1	C20H26F3N3O3	CC=CC1=CC=C2[C@H]3[C@@H](CN2C1=O)[C@@H]([C@H](N3CCC(F)(F)F)C(=O)N(C)C)CO	VAVDPECDKRRSEN-DIECFANBSA-N		chebi:22475		lincs	LSM-14605;	;formula	C20H26F3N3O3
chebi:58070				dehydroascorbide(1-)		OESHPIGALOBJLM-UHFFFAOYSA-N	dehydroascorbide anion	2-(1,2-dihydroxyethyl)-3,4,5-trioxotetrahydrofuran-2-ide	173.10030	OCC(O)[C-]1OC(=O)C(=O)C1=O	dehydroascorbic acid anion	InChI=1S/C6H5O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-8H,1H2/q-1	C6H5O6	2-(1,2-dihydroxyethyl)-3,4,5-trioxooxolan-2-ide				formula	C6H5O6
chebi:45718		chebi:45715	chebi:30349		3,3,3-tetramine		ZAXCZCOUDLENMH-UHFFFAOYSA-N	188.31382	3,3,3-tet	norspermine	N,N'-bis(3-aminopropyl)-1,3-propanediamine	NCCCNCCCNCCCN	1,5,9,13-tetraazatridecane	N,N'-bis(3-aminopropyl)propane-1,3-diamine	C9H24N4	InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2				beilstein	1747474;	;cas	4605-14-5;	;gmelin	28050;	;formula	C9H24N4	188.31382
chebi:107439				2-[[(4-methyl-2-thiazolyl)amino]-oxomethyl]-1-pyrrolidinecarboxylic acid 2-methylpropyl ester		InChI=1S/C14H21N3O3S/c1-9(2)7-20-14(19)17-6-4-5-11(17)12(18)16-13-15-10(3)8-21-13/h8-9,11H,4-7H2,1-3H3,(H,15,16,18)	CTBWVPPFKVSGHQ-UHFFFAOYSA-N	CC1=CSC(=N1)NC(=O)C2CCCN2C(=O)OCC(C)C	C14H21N3O3S	311.401				lincs	LSM-18794;	;formula	C14H21N3O3S
chebi:113788				(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		VYDAAMPIABWJJO-DGGJZMOXSA-N	InChI=1S/C25H33Cl2N3O3/c1-16-12-30(17(2)15-31)25(32)19-7-6-8-22(28(3)4)24(19)33-23(16)14-29(5)13-18-9-10-20(26)21(27)11-18/h6-11,16-17,23,31H,12-15H2,1-5H3/t16-,17+,23+/m1/s1	494.455	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	C25H33Cl2N3O3		chebi:23697		lincs	LSM-25220;	;formula	C25H33Cl2N3O3
chebi:32435				D-alaninate		D-alanine anion	(2R)-2-aminopropanoate	QNAYBMKLOCPYGJ-UWTATZPHSA-M	D-alaninate	C3H6NO2	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1/t2-/m1/s1	88.08528	C[C@@H](N)C([O-])=O		chebi:32439		beilstein	4781244;	;gmelin	745914;	;formula	C3H6NO2
chebi:125317				N-hydroxy-4-pyridinecarboxamide		HZNTVAYNXKPCFK-UHFFFAOYSA-N	138.124	InChI=1S/C6H6N2O2/c9-6(8-10)5-1-3-7-4-2-5/h1-4,10H,(H,8,9)	C6H6N2O2	C1=CN=CC=C1C(=O)NO		chebi:25529		lincs	LSM-36788;	;formula	C6H6N2O2
chebi:97632				N-[(2S,3S)-4-[[(2S)-1-hydroxypropan-2-yl]-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-2-methoxy-3-methylbutyl]-N-methyloxane-4-carboxamide		503.556	NYUANTAUILYKHE-XGHQBKJUSA-N	InChI=1S/C24H36F3N3O5/c1-16(21(34-4)14-29(3)22(32)18-9-11-35-12-10-18)13-30(17(2)15-31)23(33)28-20-7-5-19(6-8-20)24(25,26)27/h5-8,16-18,21,31H,9-15H2,1-4H3,(H,28,33)/t16-,17-,21+/m0/s1	C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@@H](CN(C)C(=O)C2CCOCC2)OC	C24H36F3N3O5				lincs	LSM-9011;	;formula	C24H36F3N3O5
chebi:96417				(2R)-4-[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-3-butyn-2-ol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	562.722	InChI=1S/C32H38N2O5S/c1-23-19-34(24(2)22-35)40(37,38)32-17-14-26(11-10-25(3)36)18-30(32)39-31(23)21-33(4)20-27-12-15-29(16-13-27)28-8-6-5-7-9-28/h5-9,12-18,23-25,31,35-36H,19-22H2,1-4H3/t23-,24+,25+,31+/m0/s1	C32H38N2O5S	AXBJPSYRCLUHNL-DTTPJGKXSA-N				lincs	LSM-7796;	;formula	C32H38N2O5S
chebi:103583				1-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	C35H47N5O5	617.780	LMYACBAJSFEPOG-CDNUTCOBSA-N	InChI=1S/C35H47N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,41H,8-10,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26-,27-,33+/m1/s1		chebi:24995		lincs	LSM-14927;	;formula	C35H47N5O5
chebi:92355				N-[2-(4-morpholinyl)ethyl]-6,7-dihydro-5H-benzo[2,3]cyclohepta[2,4-d]pyridazin-3-amine		C19H24N4O	RUTYAHFAKWVMNH-UHFFFAOYSA-N	C1CC2=CC=CC=C2C3=NN=C(C=C3C1)NCCN4CCOCC4	InChI=1S/C19H24N4O/c1-2-7-17-15(4-1)5-3-6-16-14-18(21-22-19(16)17)20-8-9-23-10-12-24-13-11-23/h1-2,4,7,14H,3,5-6,8-13H2,(H,20,21)	324.421				lincs	LSM-2435;	;formula	C19H24N4O
chebi:36728				20-hydroxypregn-4-en-3-one		RWBRUCCWZPSBFC-HWSYHKBZSA-N	InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13?,16-,17+,18-,19-,20-,21+/m0/s1	20-hydroxy-4-pregnen-3-one	C21H32O2	20-hydroxypregn-4-en-3-one	316.47758	20-dihydroprogesterone	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)O		chebi:47909		beilstein	2335964;	;kegg	C03965;	;reaxys	2335964;	;formula	C21H32O2
chebi:857				2,2'-iminodipropanoic acid		Alanopine	2,2'-azanediyldipropanoic acid	2,2'-Iminodipropanoate	C6H11NO4	CC(NC(C)C(O)=O)C(O)=O	FIOHTMQGSFVHEZ-UHFFFAOYSA-N	161.15588	InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)		chebi:36164		kegg	C03210;	;hmdb	HMDB33747;	;gmelin	406412;	;formula	C6H11NO4;	;beilstein	1725221;	;reaxys	1725221;	;pmid	21791249	6206747;	;metacyc	CPD-310
chebi:77093				1-arachidoyl-2-arachidonoyl-sn-glycerol		DAG(20:0/20:4)	Diacylglycerol(20:0/20:4)	DG(20:0/20:4)	Diacylglycerol(20:0/20:4n6)	DAG(20:0/20:4omega6)	InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,41,44H,3-11,13,15-17,19,21-23,25,27-29,31,33-40H2,1-2H3/b14-12-,20-18-,26-24-,32-30-/t41-/m0/s1	673.06050	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	(2S)-1-hydroxy-3-(icosanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	C43H76O5	DG(20:0/20:4/0:0)	DAG(40:4)	Diacylglycerol(20:0/20:4omega6)	1-eicosanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol	Diacylglycerol(40:4)	DG(20:0/20:4n6)	DG(20:0/20:4(5Z,8Z,11Z,14Z)/0:0)	DG(40:4)	DG(20:0/20:4omega6)	1-eicosanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycerol	DAG(20:0/20:4n6)	OUGXERRDRINUQU-AICYSBPGSA-N	1-icosanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycerol	1,2-DG 20:0/20:4(omega-6)		chebi:17815		hmdb	HMDB07373;	;formula	C43H76O5;	;lipid_maps_instance	LMGL02010165
chebi:85546				egualen(1-)		NARQSHREEUXZBT-UHFFFAOYSA-M	InChI=1S/C15H18O3S/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14/h5-10H,4H2,1-3H3,(H,16,17,18)/p-1	277.35900	C15H17O3S	egualen anion	3-ethyl-7-(propan-2-yl)azulene-1-sulfonate	CCc1cc(c2cc(cccc12)C(C)C)S([O-])(=O)=O		chebi:22713		formula	C15H17O3S
chebi:100424				N-[(2S,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		C23H33ClN2O4S	BNYRIOADMGPGIR-YCRNBWNJSA-N	InChI=1S/C23H33ClN2O4S/c1-18(14-26(19(2)17-27)15-20-10-8-9-13-22(20)24)23(30-4)16-25(3)31(28,29)21-11-6-5-7-12-21/h5-13,18-19,23,27H,14-17H2,1-4H3/t18-,19+,23+/m0/s1	C[C@@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@@H](CN(C)S(=O)(=O)C2=CC=CC=C2)OC	469.039		chebi:35358		lincs	LSM-11799;	;formula	C23H33ClN2O4S
chebi:95800				(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C24H33N3O3/c1-5-11-26(4)15-22-17(2)14-27(18(3)16-28)24(29)21-12-20(13-25-23(21)30-22)19-9-7-6-8-10-19/h6-10,12-13,17-18,22,28H,5,11,14-16H2,1-4H3/t17-,18-,22-/m0/s1	411.538	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC=C3)[C@@H](C)CO)C	C24H33N3O3	SVKJOHOIDWZOJW-SPEDKVCISA-N				lincs	LSM-7179;	;formula	C24H33N3O3
chebi:113879				N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		535.632	QMNGWUQFDFUPIZ-NOMHHCBYSA-N	C30H37N3O6	InChI=1S/C30H37N3O6/c1-20-17-33(21(2)19-34)30(36)26-15-23(9-8-22-6-5-7-25(14-22)37-4)16-31-28(26)39-27(20)18-32(3)29(35)24-10-12-38-13-11-24/h5-7,14-16,20-21,24,27,34H,10-13,17-19H2,1-4H3/t20-,21-,27+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO		chebi:51683		lincs	LSM-25311;	;formula	C30H37N3O6
chebi:112539				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		509.621	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)N=N2)[C@@H](C)CO	InChI=1S/C23H35N5O6S/c1-17-12-28(18(2)15-29)23(30)6-5-11-27-13-19(24-25-27)16-34-22(17)14-26(3)35(31,32)21-9-7-20(33-4)8-10-21/h7-10,13,17-18,22,29H,5-6,11-12,14-16H2,1-4H3/t17-,18-,22+/m0/s1	C23H35N5O6S	AWVASGRLDZTAAI-NPPFBWRTSA-N		chebi:24995		lincs	LSM-23949;	;formula	C23H35N5O6S
chebi:81500				Deltorphin C		C37H52N8O10	CJAORFIPPWIGPG-QXYJMILXSA-N	InChI=1S/C37H52N8O10/c1-19(2)30(36(54)40-18-28(39)47)45-37(55)31(20(3)4)44-35(53)27(17-29(48)49)43-34(52)26(16-22-9-7-6-8-10-22)42-32(50)21(5)41-33(51)25(38)15-23-11-13-24(46)14-12-23/h6-14,19-21,25-27,30-31,46H,15-18,38H2,1-5H3,(H2,39,47)(H,40,54)(H,41,51)(H,42,50)(H,43,52)(H,44,53)(H,45,55)(H,48,49)/t21-,25+,26+,27+,30+,31+/m1/s1	Deltorphin I	768.85640	CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O		chebi:16670		cas	122752-15-2;	;kegg	C18097;	;formula	C37H52N8O10
chebi:59294				alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc		Lewis x trisaccharide	Le(x)	beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc	alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	Fucalpha1-3(Galbeta1-4)GlcNAcbeta	Galbeta1-4(Fucalpha1-3)GlcNAcbeta	Galb1-4(Fuca1-3)GlcNAcb	beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc	529.48960	C20H35NO15	InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)36-17-9(21-6(2)24)18(31)33-8(4-23)16(17)35-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18+,19-,20-/m0/s1	CD15	HBBOZFUQJDYASD-LPHOMBEVSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	3-fucosyl-N-acetyllactosamine		chebi:62287		wikipedia	CD15;	;beilstein	6080156;	;pmid	8737251	9287311	8877374	24059473	10992504	19443021	18466887	11254599;	;formula	C20H35NO15;	;reaxys	6080156
chebi:105421				4-methyl-3-(phenylmethyl)-7-[(3,4,5-trimethoxyphenyl)methoxy]-1-benzopyran-2-one		446.493	C27H26O6	SXZUHOYTEFIBLF-UHFFFAOYSA-N	CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=CC(=C(C(=C3)OC)OC)OC)CC4=CC=CC=C4	InChI=1S/C27H26O6/c1-17-21-11-10-20(32-16-19-13-24(29-2)26(31-4)25(14-19)30-3)15-23(21)33-27(28)22(17)12-18-8-6-5-7-9-18/h5-11,13-15H,12,16H2,1-4H3				lincs	LSM-16784;	;formula	C27H26O6
chebi:32148				prasterone sodium sulfate		Sodium prasterone sulfate	C19H27O5S.2H2O.Na		chebi:16158		cas	78590-17-7;	;kegg	D01616;	;formula	C19H27O5S.2H2O.Na
chebi:128385				[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone		InChI=1S/C27H23FN2O2/c28-21-8-4-7-20(16-21)27(32)30-14-13-22-25(17-31)29-24-12-11-19(15-23(24)26(22)30)10-9-18-5-2-1-3-6-18/h1-8,11-12,15-16,22,25-26,29,31H,13-14,17H2/t22-,25+,26-/m1/s1	WSXIZKFWEUHZCR-ZSQFBXSQSA-N	C27H23FN2O2	426.483	C1CN([C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C#CC4=CC=CC=C4)CO)C(=O)C5=CC(=CC=C5)F				lincs	LSM-39940;	;formula	C27H23FN2O2
chebi:72592				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc		NeuAcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta1-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	1332.21850	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc	InChI=1S/C51H85N3O37/c1-12-26(65)31(70)33(72)46(79-12)85-37-21(10-58)81-44(76)24(53-15(4)61)40(37)87-48-35(74)42(29(68)19(8-56)82-48)89-45-25(54-16(5)62)41(38(22(11-59)84-45)86-47-34(73)32(71)27(66)13(2)80-47)88-49-36(75)43(30(69)20(9-57)83-49)91-51(50(77)78)6-17(63)23(52-14(3)60)39(90-51)28(67)18(64)7-55/h12-13,17-49,55-59,63-76H,6-11H2,1-5H3,(H,52,60)(H,53,61)(H,54,62)(H,77,78)/t12-,13-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+,45-,46-,47-,48-,49-,51-/m0/s1	NNQHBMKUNRUOQD-VXRIXNKVSA-N	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	Neu5Aca2-3Galb1-3(Fuca1-4)GlcNAcb1-3Galb1-3(Fuca1-4)GlcNAcb	C51H85N3O37	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosamine				pmid	19443021	25568069;	;formula	C51H85N3O37
chebi:81831				metominostrobin		C16H16N2O3	CNC(=O)C(=N\\OC)\\c1ccccc1Oc1ccccc1	HIIRDDUVRXCDBN-OBGWFSINSA-N	(alphaE)-alpha-(methoxyimino)-N-methyl-2-phenoxybenzeneacetamide	(2E)-2-(methoxyimino)-N-methyl-2-(2-phenoxyphenyl)acetamide	284.30980	InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)/b18-15+		chebi:36816	chebi:35618	chebi:86487	chebi:29347		pesticides	metominostrobin;	;kegg	C18559;	;formula	C16H16N2O3;	;cas	133408-50-1;	;patent	US2011160053	WO2011076688;	;reaxys	8416845
chebi:36742		chebi:36497	chebi:25188		p-menthan-3-one		p-menthan-3-one	5-methyl-2-(propan-2-yl)cyclohexanone	5-methyl-2-(1-methylethyl)cyclohexanone	154.24932	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3	C10H18O	NFLGAXVYCFJBMK-UHFFFAOYSA-N	2-isopropyl-5-methylcyclohexanone	CC(C)C1CCC(C)CC1=O	5-methyl-2-(isopropyl)cyclohexanone				beilstein	774527;	;formula	154.24932	C10H18O;	;gmelin	637156;	;cas	10458-14-7;	;pmid	24206217;	;reaxys	774527
chebi:88351		chebi:90080		linoleoyl-containing glycerolipid		C(=C\\C/C=C\\CCCCC)\\CCCCCCCC(=O)*	C18H31OR	263.439	a (9Z,12Z)-octadecadienoyl-containing glycerolipid	(9Z,12Z)-octadeca-9,12-dienoyl-containing glycerolipid		chebi:33308		formula	C18H31OR
chebi:34423				4-hydroxychalcone		InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8+	C15H12O2	PWWCDTYUYPOAIU-DHZHZOJOSA-N	(2E)-3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one	224.25460	Oc1ccc(\\C=C\\C(=O)c2ccccc2)cc1		chebi:23086		kegg	C14231;	;hmdb	HMDB32584;	;formula	C15H12O2;	;cas	20426-12-4;	;pmid	25003119	20957597;	;reaxys	2049157
chebi:70055				Landomycin W		1,11-Dihydroxy-3-methyl-7,12-dioxo-7,12-dihydro-8-tetraphenyl 2,6-dideoxy-4-O-{2,6-dideoxy-3-O-[(2S,5S,6S)-5-{[2,6-dideoxy-4-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-6-methyltetrahydro-2H-pyran-2-yl]-beta-D-arabino-hexopyranosyl}-beta-D-arabino-hexopyranoside	5,6-anhydrolandomycin B	OTNJSUYMCMBLIA-LJGUJNJOSA-N	C49H62O19	955.00520	[H][C@@]1(CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1ccc(O)c2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1C[C@@H](O)[C@]([H])(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1	InChI=1S/C49H62O19/c1-19-13-25-7-8-26-41(40(25)28(51)14-19)47(58)42-27(50)9-10-33(43(42)46(26)57)65-37-17-31(54)49(24(6)63-37)68-39-18-34(45(56)22(4)61-39)66-35-12-11-32(20(2)59-35)64-36-16-30(53)48(23(5)62-36)67-38-15-29(52)44(55)21(3)60-38/h7-10,13-14,20-24,29-32,34-39,44-45,48-56H,11-12,15-18H2,1-6H3/t20-,21+,22+,23+,24+,29+,30+,31+,32-,34+,35-,36-,37-,38-,39-,44+,45+,48+,49+/m0/s1				pmid	21188999;	;formula	C49H62O19
chebi:48081				bacteriocin		bacteriocin	bacteriocins		chebi:25903		cas	11047-01-1
chebi:104897				N-(2-methylphenyl)-1-phenazinecarboxamide		YTAITZRBXMKGJJ-UHFFFAOYSA-N	CC1=CC=CC=C1NC(=O)C2=CC=CC3=NC4=CC=CC=C4N=C32	InChI=1S/C20H15N3O/c1-13-7-2-3-9-15(13)23-20(24)14-8-6-12-18-19(14)22-17-11-5-4-10-16(17)21-18/h2-12H,1H3,(H,23,24)	C20H15N3O	313.353				lincs	LSM-16260;	;formula	C20H15N3O
chebi:60964				Ac-Cha-Arg-Tic-Haic-Ser-MeLeu-NH2		CC(C)C[C@H](N(C)C(=O)[C@H](CO)NC(=O)C1Cc2cccc3CCC(NC(=O)[C@@H]4Cc5ccccc5CN4C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC4CCCCC4)NC(C)=O)C(=O)N1c23)C(N)=O	C50H71N11O9	970.16700	N-{[5-({[(3S)-2-(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl}amino)-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indol-2-yl]carbonyl}-L-seryl-N(2)-methyl-L-leucinamide	AcChaArgTicHaicSerMeLeuNH2	InChI=1S/C50H71N11O9/c1-28(2)22-39(43(51)64)59(4)47(68)38(27-62)58-46(67)41-25-33-17-10-16-31-19-20-36(49(70)61(41)42(31)33)57-45(66)40-24-32-14-8-9-15-34(32)26-60(40)48(69)35(18-11-21-54-50(52)53)56-44(65)37(55-29(3)63)23-30-12-6-5-7-13-30/h8-10,14-17,28,30,35-41,62H,5-7,11-13,18-27H2,1-4H3,(H2,51,64)(H,55,63)(H,56,65)(H,57,66)(H,58,67)(H4,52,53,54)/t35-,36?,37-,38-,39-,40-,41?/m0/s1	Ac-(Cha)R(Tic)(Haic)S(MeL)-NH2	JWVRQMNPHOQVEB-DACKJHRPSA-N		chebi:25676		formula	C50H71N11O9
chebi:92819				(2S)-1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylpiperazine		C19H20F2N2O6S2	474.502	C[C@H]1CN(CCN1S(=O)(=O)C2=C(C=CC=C2F)F)S(=O)(=O)C3=CC4=C(C=C3)OCCO4	LPMSEYYMXZLHBX-ZDUSSCGKSA-N	InChI=1S/C19H20F2N2O6S2/c1-13-12-22(30(24,25)14-5-6-17-18(11-14)29-10-9-28-17)7-8-23(13)31(26,27)19-15(20)3-2-4-16(19)21/h2-6,11,13H,7-10,12H2,1H3/t13-/m0/s1		chebi:35358		lincs	LSM-3036;	;formula	C19H20F2N2O6S2
chebi:52306				2',7'-difluorofluorescein		OC(=O)c1ccccc1-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12	2-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid	Oregon Green 488	368.28720	InChI=1S/C20H10F2O5/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26/h1-8,23H,(H,25,26)	C20H10F2O5	VGIRNWJSIRVFRT-UHFFFAOYSA-N				beilstein	7832504;	;patent	WO2007144077	EP1650200;	;pmid	19125375	22144328	21867672	21182279	21218450	22134770	20445155	21872566	22063005	20103086	20232888;	;formula	C20H10F2O5;	;reaxys	7832504
chebi:64860				aminopropylcadaverine		159.27240	N-3-aminopropyl-1,5-diaminopentane	QZBYOYPROVGOGE-UHFFFAOYSA-N	InChI=1S/C8H21N3/c9-5-2-1-3-7-11-8-4-6-10/h11H,1-10H2	N-(3-aminopropyl)pentane-1,5-diamine	C8H21N3	NCCCCCNCCCN	3-Apcad	N-(3-Aminopropyl)cadaverine	N-(3-aminopropyl)-1,5-pentanediamine				kegg	C16565;	;hmdb	HMDB12189;	;formula	C8H21N3;	;cas	56-19-9;	;metacyc	CPD0-1065;	;pmid	6362672	4030739	9760751	6438117	3122732	12121990	14982633	6746590	3514574	8961564	6214545	2689281;	;reaxys	1739675
chebi:103460				1-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		577.757	C30H51N5O6	HPPNONYMLIWSNI-GGLGADRISA-N	InChI=1S/C30H51N5O6/c1-19(2)31-29(38)33-24-12-13-26-25(15-24)28(37)35(22(6)18-36)16-21(5)27(17-34(8)30(39)32-20(3)4)40-14-10-9-11-23(7)41-26/h12-13,15,19-23,27,36H,9-11,14,16-18H2,1-8H3,(H,32,39)(H2,31,33,38)/t21-,22+,23+,27+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14804;	;formula	C30H51N5O6
chebi:80515				4-Fluorocatechol		128.10110	NFWGQJUHSAGJBE-UHFFFAOYSA-N	Oc1ccc(F)cc1O	InChI=1S/C6H5FO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H	C6H5FO2				cas	367-32-8;	;kegg	C16473;	;formula	C6H5FO2
chebi:28356		chebi:10442	chebi:22854		beta-santonin		InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10+,13+,15+/m1/s1	C15H18O3	beta-Santonin	246.30162	(3R,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione	XJHDMGJURBVLLE-OMSPQPPYSA-N	[H][C@@]12CC[C@@]3(C)C=CC(=O)C(C)=C3[C@@]1([H])OC(=O)[C@@H]2C		chebi:26604		cas	481-07-2;	;kegg	C09545;	;formula	C15H18O3;	;lipid_maps_instance	LMPR0103190004;	;beilstein	89490;	;knapsack	C00003365
chebi:107305				3,4-dimethyl-N-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-sulfanylidenemethyl]benzamide		C17H16N4O2S	CC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC3=C(C=C2)NC(=O)N3)C	InChI=1S/C17H16N4O2S/c1-9-3-4-11(7-10(9)2)15(22)21-17(24)18-12-5-6-13-14(8-12)20-16(23)19-13/h3-8H,1-2H3,(H2,19,20,23)(H2,18,21,22,24)	340.401	KWOOTWZPLPBULE-UHFFFAOYSA-N				lincs	LSM-18659;	;formula	C17H16N4O2S
chebi:5130				flurbiprofen		Flurbiprofen	C15H13FO2	Ansaid	2-fluoro-alpha-methyl-(1,1'-biphenyl)-4-acetic acid	SYTBZMRGLBWNTM-UHFFFAOYSA-N	(+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid	2-(2-fluorobiphenyl-4-yl)propanoic acid	CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1	244.26092	InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)	2-(2-fluoro-[1,1'-biphenyl-4-yl])propanoic acid	3-fluoro-4-phenylhydratropic acid				wikipedia	Flurbiprofen;	;beilstein	2054451;	;lincs	LSM-5174;	;kegg	D00330;	;formula	C15H13FO2;	;cas	5104-49-4;	;drugbank	DB00712
chebi:39608				N-[2-morpholin-4-yl-1-(morpholin-4-ylmethyl)ethyl]-3-nitro-5-(3,4,5-trihydroxy-6-hydroxymethyltetrahydropyran-2-yloxy)benzamide		InChI=1S/C24H36N4O11/c29-14-19-20(30)21(31)22(32)24(39-19)38-18-10-15(9-17(11-18)28(34)35)23(33)25-16(12-26-1-5-36-6-2-26)13-27-3-7-37-8-4-27/h9-11,16,19-22,24,29-32H,1-8,12-14H2,(H,25,33)/t19-,20+,21+,22-,24+/m1/s1	3-(alpha-D-galactopyranosyloxy)-N-[2-morpholin-4-yl-1-(morpholin-4-ylmethyl)ethyl]-5-nitrobenzamide	C24H36N4O11	MCMWCTMAKPQTPI-WGNYYXNJSA-N	556.56300	[H]OC([H])([H])[C@@]1([H])O[C@]([H])(Oc2c([H])c(c([H])c(c2[H])[N+]([O-])=O)C(=O)N([H])C([H])(C([H])([H])N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])C([H])([H])N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]	N-(2-MORPHOLIN-4-YL-1-MORPHOLIN-4-YLMETHYL-ETHYL)-3-NITRO-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE		chebi:22702		pdbechem	1DM;	;formula	C24H36N4O11
chebi:9479				Tetrahydroalstonine		352.428	COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12	C21H24N2O3	GRTOGORTSDXSFK-DLLGKBFGSA-N	InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1	Tetrahydroalstonine				cas	6474-90-4;	;kegg	C11682;	;knapsack	C00025214;	;formula	C21H24N2O3
chebi:95922				N-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C27H41N3O5S/c1-20-17-30(21(2)19-31)36(33,34)26-14-13-22(10-9-15-28(3)4)16-24(26)35-25(20)18-29(5)27(32)23-11-7-6-8-12-23/h13-14,16,20-21,23,25,31H,6-8,11-12,15,17-19H2,1-5H3/t20-,21-,25-/m1/s1	519.699	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)C(=O)C3CCCCC3)[C@H](C)CO	C27H41N3O5S	UDLZIJJYMLYVSF-DNRQZRRGSA-N		chebi:35618		lincs	LSM-7301;	;formula	C27H41N3O5S
chebi:28385		chebi:20905	chebi:4096		D-altrose		InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6-/m1/s1	D-altro-Hexose	GZCGUPFRVQAUEE-ARQDHWQXSA-N	180.15588	D-altro-hexose	C6H12O6	D-Alt	D-Altrose	[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C=O	D-altrose		chebi:17608	chebi:37708		cas	1990-29-0;	;kegg	C06464;	;formula	C6H12O6
chebi:26766				steroid lactone		steroid lactones		chebi:25000		kegg	C15507;	;formula	
chebi:52626				antimony-123 atom		(123)51Sb	InChI=1S/Sb/i1+1	Sb	(123)Sb	122.90422	[123Sb]	antimony-123	WATWJIUSRGPENY-OUBTZVSYSA-N		chebi:30304		formula	Sb
chebi:48417				isolongifolane		206.36694	InChI=1S/C15H26/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h11-12H,5-10H2,1-4H3/t11-,12?,15-/m0/s1	CC1(C)CCCC2C(C)(C)[C@H]3CC[C@@]12C3	HMRWHLXCRJQBMQ-BQELKBSMSA-N	(1S,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undecane	C15H26				beilstein	2428106;	;formula	C15H26
chebi:96300				(2R)-2-[(4R,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-[2-(2-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C23H29N3O4S	InChI=1S/C23H29N3O4S/c1-17-14-26(18(2)16-27)31(28,29)23-11-9-19(8-10-20-7-5-6-12-24-20)13-21(23)30-22(17)15-25(3)4/h5-7,9,11-13,17-18,22,27H,14-16H2,1-4H3/t17-,18-,22-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=N3)O[C@@H]1CN(C)C)[C@H](C)CO	443.561	OBRGIGMGBKKHMR-JBYIUTFZSA-N		chebi:35618		lincs	LSM-7679;	;formula	C23H29N3O4S
chebi:51660				6,8-difluoro-7-hydroxy-4-methylcoumarin		212.14965	DiFMU	6,8-difluoro-7-hydroxy-4-methyl-2H-chromen-2-one	LLENVBUPWUQAGL-UHFFFAOYSA-N	InChI=1S/C10H6F2O3/c1-4-2-7(13)15-10-5(4)3-6(11)9(14)8(10)12/h2-3,14H,1H3	C10H6F2O3	Cc1cc(=O)oc2c(F)c(O)c(F)cc12				beilstein	8060835;	;formula	C10H6F2O3
chebi:59091				alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->6)-[alpha-Man-(1->2)-alpha-Man-(1->3)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-alpha-GlcNAc(PP-Dol)		(GlcNAc)2(Man)8(PP-Dol)1	(C5H8)nC84H144N2O57P2	0.0	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc(PP-Dol)		chebi:15926		kegg	G10597;	;formula	(C5H8)nC84H144N2O57P2
chebi:53017				nitrososulfamethoxazole		InChI=1S/C10H9N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6H,1H3,(H,12,13)	N-(5-methylisoxazol-3-yl)-4-nitrosobenzenesulfonamide	GHNQGDUYHCZZPT-UHFFFAOYSA-N	Cc1cc(NS(=O)(=O)c2ccc(cc2)N=O)no1	nitroso sulphamethoxazole	267.26100	C10H9N3O4S	SMX-NO	N-(5-Methyl-3-isoxazolyl)-4-nitrosobenzenesulfonamide	4-Nitrososulfamethoxazole		chebi:35358		cas	131549-85-4;	;beilstein	6338308;	;pmid	11350866	18334600	16473451	19358516	25851465	10217534	15588915	15664433	22342371	9262343	20221587	17442935	12181439	12676884	10843725	11153075;	;formula	C10H9N3O4S;	;reaxys	6338308
chebi:89541				PC(18:2(9Z,12Z)/P-18:1(9Z))		PC(18:2/18:1)	PC(18:2n6/18:1n9)	Phosphatidylcholine(36:3)	Phosphatidylcholine(18:2/18:1)	Phosphatidylcholine(18:2n6/18:1n9)	trimethyl[2-({2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato}oxy)ethyl]azanium	GPCho(18:2/18:1)	GPCho(18:2w6/18:1w9)	Lecithin	GPCho(36:3)	PC(18:2w6/18:1w9)	PC aa C36:3	C44H82NO7P	InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,36,39,43H,6-14,16,18-19,24-35,37-38,40-42H2,1-5H3/b17-15-,22-20-,23-21-,39-36-	768.100	PC(36:3)	1-Linoleoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphocholine	C(C(COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)O/C=C\\CCCCCC/C=C\\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:2w6/18:1w9)	FEFYKLQDFZXIQW-ATJXVOTKSA-N	GPCho(18:2n6/18:1n9)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08162;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H82NO7P;	;pmid	24023812
chebi:28201		chebi:8897	chebi:26583		rotenone		barbasco	paraderil	[2R-(2alpha,6aalpha,12aalpha)]-1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)[1]benzopyrano[3,4-b]furo[2,3-H][1]benzopyran-6(6aH)-one	C23H22O6	canex	394.41720	tubatoxin	(-)-cis-rotenone	dactinol	(-)-rotenone	Derris	5'beta-rotenone	(12aS,6aS,2R)-8,9-dimethoxy-2-(1-methylvinyl)-1,2-dihydrochromano[3,4-b]furano [2,3-h]chroman-6-one	[H][C@@]1(Cc2c(O1)ccc1C(=O)[C@@]3([H])c4cc(OC)c(OC)cc4OC[C@@]3([H])Oc21)C(C)=C	JUVIOZPCNVVQFO-HBGVWJBISA-N	Rotenone	(2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one	noxfire	InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1		chebi:72581		wikipedia	Rotenone;	;beilstein	99070;	;lincs	LSM-5260;	;kegg	C07593;	;formula	C23H22O6;	;lipid_maps_instance	LMPK12060007;	;cas	83-79-4;	;patent	CN102007944	CN102090406;	;pmid	15790535	19013527	15043430	17077549	14976342;	;knapsack	C00002568;	;reaxys	99070
chebi:68348				4',5,7-trihydroxy-3-methoxyflavone-7-O-alpha-L-arabinofuranosyl(1->6)-beta-D-glucopyranoside		594.51810	5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-4-oxo-4H-chromen-7-yl 6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranoside	CKDKWYQPVPNIAZ-SLJRIFGCSA-N	C27H30O15	InChI=1S/C27H30O15/c1-37-25-20(33)17-13(30)6-12(7-14(17)40-24(25)10-2-4-11(29)5-3-10)39-27-23(36)21(34)19(32)16(42-27)9-38-26-22(35)18(31)15(8-28)41-26/h2-7,15-16,18-19,21-23,26-32,34-36H,8-9H2,1H3/t15-,16+,18-,19+,21-,22+,23+,26+,27+/m0/s1	COc1c(oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)cc1		chebi:25401		reaxys	21301586;	;formula	C27H30O15;	;pmid	21261296
chebi:75518				2''-O-beta-D-glucosylisoscoparin		C28H32O16	(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-2-O-beta-D-glucopyranosyl-D-glucitol	InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1	isoscoparin 2''-O-glucoside	624.54410	AQQFWSYLUDMDBP-ODEMIOGVSA-N	COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1		chebi:25401		formula	C28H32O16;	;lipid_maps_instance	LMPK12110747
chebi:104990				N-(2-methoxy-3-dibenzofuranyl)-2-oxolanecarboxamide		C18H17NO4	COC1=C(C=C2C(=C1)C3=CC=CC=C3O2)NC(=O)C4CCCO4	InChI=1S/C18H17NO4/c1-21-17-9-12-11-5-2-3-6-14(11)23-16(12)10-13(17)19-18(20)15-7-4-8-22-15/h2-3,5-6,9-10,15H,4,7-8H2,1H3,(H,19,20)	311.333	SLVHSSYJYBEKCJ-UHFFFAOYSA-N				lincs	LSM-16353;	;formula	C18H17NO4
chebi:86052				O-octenoylcarnitine		octenoylcarnitines	O-octenoylcarnitines	285.3792	octenoylcarnitine	C[N+](C)(C)CC(CC([O-])=O)OC([*])=O	C15H27NO4		chebi:17387		formula	C15H27NO4
chebi:111434				N-(2-methyl-1,3-benzothiazol-6-yl)benzamide		InChI=1S/C15H12N2OS/c1-10-16-13-8-7-12(9-14(13)19-10)17-15(18)11-5-3-2-4-6-11/h2-9H,1H3,(H,17,18)	CC1=NC2=C(S1)C=C(C=C2)NC(=O)C3=CC=CC=C3	C15H12N2OS	HAJUZHWOPHZKNZ-UHFFFAOYSA-N	268.335				lincs	LSM-22890;	;formula	C15H12N2OS
chebi:5006				Fenothiocarb		Fenothiocarb	C13H19NO2S	InChI=1S/C13H19NO2S/c1-14(2)13(15)17-11-7-6-10-16-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3	CN(C)C(=O)SCCCCOc1ccccc1	253.362	HMIBKHHNXANVHR-UHFFFAOYSA-N		chebi:35618		cas	62850-32-2;	;kegg	C11084;	;formula	C13H19NO2S
chebi:69075				pseudoneolinderane		260.28510	5H-7,4-Methenofuro(3,2-c)oxireno(f)oxacycloundecin-5-one,1a,2,3,7,11,11a-hexahydro-8,11a-dimethyl-, (1aS,7R,11aS)-	C15H16O4	InChI=1S/C15H16O4/c1-8-7-17-11-6-15(2)12(19-15)4-3-9-5-10(13(8)11)18-14(9)16/h5,7,10,12H,3-4,6H2,1-2H3/t10-,12+,15+/m1/s1	[H][C@]12CCC3=C[C@@]([H])(OC3=O)c3c(C)coc3C[C@]1(C)O2	NJMLHRWYACXVHJ-GMXABZIVSA-N		chebi:50523		pmid	22148193;	;formula	C15H16O4
chebi:103722				1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C30H42N4O7/c1-19-16-34(20(2)17-35)29(36)24-13-22(32-30(37)33-23-9-11-26-27(14-23)40-18-39-26)8-10-25(24)41-21(3)7-5-6-12-38-28(19)15-31-4/h8-11,13-14,19-21,28,31,35H,5-7,12,15-18H2,1-4H3,(H2,32,33,37)/t19-,20-,21-,28+/m1/s1	570.678	C30H42N4O7	DZFCVSNNMFSZPA-MJXLQBTOSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-15066;	;formula	C30H42N4O7
chebi:100530				2-fluoro-N-[(2R,3R)-4-[(4-fluorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzamide		C23H30F2N2O5S	InChI=1S/C23H30F2N2O5S/c1-16(22(32-4)14-26(3)23(29)20-7-5-6-8-21(20)25)13-27(17(2)15-28)33(30,31)19-11-9-18(24)10-12-19/h5-12,16-17,22,28H,13-15H2,1-4H3/t16-,17+,22+/m1/s1	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@H](CN(C)C(=O)C2=CC=CC=C2F)OC	484.558	PIEMZAFCKVBYBS-JLHGSKIFSA-N		chebi:35358		lincs	LSM-11904;	;formula	C23H30F2N2O5S
chebi:58496				N-acetyl-D-amino acid anion		CC(=O)N[C@H]([*])C([O-])=O	N-acetyl-D-amino acid anions	N-acetyl-D-amino carboxylate anions	115.08740	an N-acetyl-D-amino acid	C4H5NO3R		chebi:59876		formula	C4H5NO3R
chebi:20602				5-methyl-2-thiouridine		Methyl thiouridine	C10H14N2O5S	SNNBPMAXGYBMHM-JXOAFFINSA-N	2-Thioribothymidine	InChI=1S/C10H14N2O5S/c1-4-2-12(10(18)11-8(4)16)9-7(15)6(14)5(3-13)17-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,18)/t5-,6-,7-,9-/m1/s1	s2t	5-methyl-2-thiouridine	274.29464	Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O		chebi:26978		cas	32738-09-3;	;formula	C10H14N2O5S
chebi:68200				Libertellenone C		348.43330	C[C@@]1(CC[C@@]2(O)C(=C1)C(=O)C(O)=C1[C@](C)(CO)CC[C@@H](O)[C@]21C)C=C	InChI=1S/C20H28O5/c1-5-17(2)8-9-20(25)12(10-17)14(23)15(24)16-18(3,11-21)7-6-13(22)19(16,20)4/h5,10,13,21-22,24-25H,1,6-9,11H2,2-4H3/t13-,17+,18+,19+,20-/m1/s1	YFSWTQQLSUEQBY-CNVPOBLBSA-N	(1R,4R,4aR,4bS,7R)-7-ethenyl-4,4b,10-trihydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,5,6-tetrahydro-2H-phenanthren-9-one	C20H28O5				pmid	21718054;	;formula	C20H28O5
chebi:38732				1,3-benzodioxole		2H-1,3-benzodioxole	3,4-methylenedioxybenzene	FTNJQNQLEGKTGD-UHFFFAOYSA-N	C1Oc2ccccc2O1	InChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2	1,3-benzodioxole	C7H6O2	122.12134	1,2-methylenedioxybenzene	1,3-dioxaindan	1,2-(methylenedioxy)benzene		chebi:38733		wikipedia	1\,3-benzodioxole;	;beilstein	115506;	;formula	C7H6O2;	;cas	274-09-9;	;pmid	4671997;	;reaxys	115506
chebi:122896				1-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea		548.555	C27H31F3N4O5	CWTFRDOIHJRUHI-PYTYSOFPSA-N	InChI=1S/C27H31F3N4O5/c1-33-8-10-34(11-9-33)24(36)14-19-13-21-20-12-18(6-7-22(20)39-25(21)23(15-35)38-19)32-26(37)31-17-4-2-16(3-5-17)27(28,29)30/h2-7,12,19,21,23,25,35H,8-11,13-15H2,1H3,(H2,31,32,37)/t19-,21+,23-,25-/m0/s1	CN1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F				lincs	LSM-34339;	;formula	C27H31F3N4O5
chebi:24183				galloyl beta-D-glucose		galloyl beta-D-glucoses		chebi:22798		formula	
chebi:37556				O-(alpha-D-mannosyl)-L-serine		C9H17NO8	267.23322	O-Mannopyranosylserine	N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O	InChI=1S/C9H17NO8/c10-3(8(15)16)2-17-9-7(14)6(13)5(12)4(1-11)18-9/h3-7,9,11-14H,1-2,10H2,(H,15,16)/t3-,4+,5+,6-,7-,9-/m0/s1	3-O-(alpha-D-mannopyranosyl)-L-serine	O-(alpha-D-mannopyranosyl)-L-serine	HGTOXWOVJAONKK-DHGOSONXSA-N	O-Mannopyranosyl-L-serine	O-Man-ser	(2S)-2-amino-3-(alpha-D-mannopyranosyloxy)propanoic acid		chebi:21957	chebi:83822		cas	78609-14-0;	;beilstein	5439876;	;formula	C9H17NO8
chebi:58259				dihydrostreptomycin 3'alpha,6-bisphosphate(1-)		C21H42N7O18P2	ZDDYYKRGKUKSLN-TWBNDLJKSA-M	dihydrostreptomycin 3'alpha,6-bisphosphate anion	742.54180	InChI=1S/C21H43N7O18P2/c1-5-21(34,4-41-47(35,36)37)16(45-17-9(26-2)12(32)10(30)6(3-29)43-17)18(42-5)44-14-7(27-19(22)23)11(31)8(28-20(24)25)15(13(14)33)46-48(38,39)40/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/p-1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1	(1R,2S,3S,4R,5S,6S)-2,4-bis{[amino(iminio)methyl]amino}-3,6-dihydroxy-5-(phosphonatooxy)cyclohexyl 5-deoxy-2-O-[2-deoxy-2-(methylammonio)-alpha-L-glucopyranosyl]-3-C-[(phosphonatooxy)methyl]-alpha-L-lyxofuranoside	C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)COP([O-])([O-])=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]				formula	C21H42N7O18P2
chebi:126537				N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		XJDNFUDAKLJUOC-JVPIYLDOSA-N	660.867	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3	InChI=1S/C34H52N4O7S/c1-25-22-38(26(2)24-39)34(41)30-21-28(35-33(40)16-12-19-36(4)5)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-37(6)46(42,43)29-14-8-7-9-15-29/h7-9,14-15,17-18,21,25-27,32,39H,10-13,16,19-20,22-24H2,1-6H3,(H,35,40)/t25-,26+,27+,32-/m1/s1	C34H52N4O7S		chebi:24995		lincs	LSM-38101;	;formula	C34H52N4O7S
chebi:87424				lipid A 1,4'-bis(2-aminoethyl diphosphate)		1-OO-[{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-6-O-{4-O-[{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl}-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-alpha-D-glucopyranose	2044.46040	C98H190N4O31P4	DLIPKPGPWQYBIG-QCNFZHBJSA-N	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(O)(=O)OP(O)(=O)OCCN	InChI=1S/C98H190N4O31P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-88(109)125-82(66-60-54-48-42-35-29-23-17-11-5)76-90(111)129-96-92(102-86(107)75-81(65-59-53-47-41-34-28-22-16-10-4)124-87(108)67-61-55-49-43-36-30-24-18-12-6)97(126-83(77-103)94(96)130-136(117,118)132-134(113,114)122-71-69-99)121-78-84-93(112)95(128-89(110)74-80(105)64-58-52-46-40-33-27-21-15-9-3)91(98(127-84)131-137(119,120)133-135(115,116)123-72-70-100)101-85(106)73-79(104)63-57-51-45-39-32-26-20-14-8-2/h79-84,91-98,103-105,112H,7-78,99-100H2,1-6H3,(H,101,106)(H,102,107)(H,113,114)(H,115,116)(H,117,118)(H,119,120)/t79-,80-,81-,82-,83-,84-,91-,92-,93-,94-,95-,96-,97-,98-/m1/s1		chebi:25051	chebi:87691		reaxys	20669803;	;formula	C98H190N4O31P4;	;metacyc	Lipid-A-1-4prime-2-aminoethyl-PP
chebi:20685				6-O-(indole-3-acetyl)-beta-D-glucose		6-O-(indole-3-acetyl)-beta-1-D-glucose		chebi:64633		formula	
chebi:8530				Protein Cys-Cys		Protein Cys-Cys	SC[C@H](NC([*])=O)C(=O)N[C@@H](CS)C(=O)N[*]	C7H11N3O3S2R2				kegg	C02461;	;formula	C7H11N3O3S2R2
chebi:58978				3-(phenyldiazenyl)-AcTyrGlyGly		N-acetyl-3-[(E)-phenyldiazenyl]-L-tyrosylglycylglycine	InChI=1S/C21H23N5O6/c1-13(27)24-17(21(32)23-11-19(29)22-12-20(30)31)10-14-7-8-18(28)16(9-14)26-25-15-5-3-2-4-6-15/h2-9,17,28H,10-12H2,1H3,(H,22,29)(H,23,32)(H,24,27)(H,30,31)/b26-25+/t17-/m0/s1	CC(=O)N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccccc1)C(=O)NCC(=O)NCC(O)=O	441.43720	3-(phenylazo)-N-acetyl-L-tyrosylglycylglycine	MXDGNHKDBUFLCE-OTXPQFFASA-N	C21H23N5O6		chebi:47923		pmid	77841;	;formula	C21H23N5O6
chebi:91724				LSM-1581		242.317	C15H18N2O	CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3	InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)	ZRJBHWIHUMBLCN-UHFFFAOYSA-N				lincs	LSM-1581;	;formula	C15H18N2O
chebi:115555				2-[[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]-N-(5-methyl-3-isoxazolyl)acetamide		C19H17F3N4O4S	InChI=1S/C19H17F3N4O4S/c1-10-6-16(26-30-10)25-17(27)9-31-18-23-12(8-15(24-18)19(20,21)22)11-4-5-13(28-2)14(7-11)29-3/h4-8H,9H2,1-3H3,(H,25,26,27)	DDSAPUCNAANPSY-UHFFFAOYSA-N	CC1=CC(=NO1)NC(=O)CSC2=NC(=CC(=N2)C(F)(F)F)C3=CC(=C(C=C3)OC)OC	454.425				lincs	LSM-27012;	;formula	C19H17F3N4O4S
chebi:100659				2-fluoro-N-[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzamide		InChI=1S/C23H30F2N2O5S/c1-16(22(32-4)14-26(3)23(29)20-7-5-6-8-21(20)25)13-27(17(2)15-28)33(30,31)19-11-9-18(24)10-12-19/h5-12,16-17,22,28H,13-15H2,1-4H3/t16-,17-,22-/m0/s1	C23H30F2N2O5S	C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@H](CN(C)C(=O)C2=CC=CC=C2F)OC	484.558	PIEMZAFCKVBYBS-HOIFWPIMSA-N		chebi:35358		lincs	LSM-12033;	;formula	C23H30F2N2O5S
chebi:39785				1-pyrroline-2-carboxylic acid zwitterion		113.11460	InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)	[O-]C(=O)C1=[NH+]CCC1	RHTAIKJZSXNELN-UHFFFAOYSA-N	1-pyrroline-2-carboxylate	3,4-dihydro-2H-pyrrolium-5-carboxylate	C5H7NO2				pdbechem	2PC;	;formula	C5H7NO2
chebi:24406				glycosylglycerol		glycosylglycerols		chebi:36307		
chebi:60346				alpha-Kdo-(2->8)-alpha-Kdo-OAll		VESXMBVWQITJIA-XRXFFOJZSA-N	allyl 3-deoxy-8-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-alpha-D-manno-oct-2-ulopyranosonic acid	C19H30O15	InChI=1S/C19H30O15/c1-2-3-31-18(16(27)28)4-8(21)13(26)15(34-18)11(24)7-32-19(17(29)30)5-9(22)12(25)14(33-19)10(23)6-20/h2,8-15,20-26H,1,3-7H2,(H,27,28)(H,29,30)/t8-,9-,10-,11-,12-,13-,14-,15-,18-,19-/m1/s1	498.43250	alpha-Kdo-(2->8)-alpha-Kdo-(2->OAll)	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O)C(O)=O)[C@H](O)CO	allyl 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid				beilstein	11969612;	;pmid	14625588;	;formula	C19H30O15
chebi:99287				2-[(1S,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C19H26N2O6	IMIOHDVFACJXOK-BCRCDCHUSA-N	InChI=1S/C19H26N2O6/c1-21(2)9-17(23)20-11-4-5-15-13(6-11)14-7-12(8-18(24)25-3)26-16(10-22)19(14)27-15/h4-6,12,14,16,19,22H,7-10H2,1-3H3,(H,20,23)/t12-,14-,16-,19+/m0/s1	378.420	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)OC		chebi:22475		lincs	LSM-10666;	;formula	C19H26N2O6
chebi:123397				3-[2-(2-furanylmethylamino)-2-oxoethoxy]-N-(2-methoxy-5-methylphenyl)-2-naphthalenecarboxamide		C26H24N2O5	InChI=1S/C26H24N2O5/c1-17-9-10-23(31-2)22(12-17)28-26(30)21-13-18-6-3-4-7-19(18)14-24(21)33-16-25(29)27-15-20-8-5-11-32-20/h3-14H,15-16H2,1-2H3,(H,27,29)(H,28,30)	444.480	VQJVQZOWXREMCW-UHFFFAOYSA-N	CC1=CC(=C(C=C1)OC)NC(=O)C2=CC3=CC=CC=C3C=C2OCC(=O)NCC4=CC=CO4		chebi:48739		lincs	LSM-34839;	;formula	C26H24N2O5
chebi:43120				2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8-DIHYDRO-6H-PTERIDIN-4-ONE		(6R)-6-(L-erythro-1,2-Dihydroxypropyl)-7,8-dihydro-6H-pterin	Phloroglucinol 2-Hydrate	Phloroglucinol dihydrate	[H]O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])N=C2C(=O)N=C(N=C2N([H])C1([H])[H])N([H])[H]	1,3,5-Benzenetriol	6,7-Dihydrobiopterin	1,3,5-Trihydroxybenzene anhydrous	1,3,5-Trihydroxybenzene dihydrate	ZHQJVZLJDXWFFX-RPDRRWSUSA-N	4a-Hydroxy-BH4	(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4,6,7-tetrahydropteridin-4-one	239.23142	Quinoid-dihydrobiopterin	C9H13N5O3	1,3,5-Trihydroxybenzene anhydrate	Phloroglucinol	2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8-DIHYDRO-6H-PTERIDIN-4-ONE	(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydropteridin-4(6H)-one	1.3.5-Trihydroxybenzene	Phloroglucin	1,3,5-Trihydroxybenzene	Phloroglucinol anhydrous	InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1				wikipedia	1\,3\,5-Trihydroxybenzene;	;pdbechem	H2B;	;kegg	C00268;	;hmdb	HMDB02215;	;formula	C9H13N5O3;	;cas	79647-29-3;	;pmid	16454126	6617639	8128228	2225712	8376528	12860038	2722790	14565560;	;metacyc	CPD-16
chebi:100454				2-fluoro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		HGUJNTNFLCOWHI-HHJKRLRDSA-N	CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)OC[C@@H]1C)C)OC)C	C27H36FN3O4	InChI=1S/C27H36FN3O4/c1-6-13-31-15-18(2)25(34-5)16-30(4)27(33)22-12-11-20(14-24(22)35-17-19(31)3)29-26(32)21-9-7-8-10-23(21)28/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H,29,32)/t18-,19+,25-/m1/s1	485.592		chebi:24995		lincs	LSM-11829;	;formula	C27H36FN3O4
chebi:42819		chebi:35454	chebi:43704	chebi:42815		5-dehydro-4-deoxy-D-glucarate(2-)		5-KDG	O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O	3-deoxy-(L)-threo-2-hexulosarate	C6H6O7	QUURPCHWPQNNGL-ZAFYKAAXSA-L	InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m0/s1	(2R,3S)-2,3-dihydroxy-5-oxohexanedioate	5-Dehydro-4-deoxy-D-glucarate	2,3-DIHYDROXY-5-OXO-HEXANEDIOATE	3-deoxy-L-threo-hex-2-ulosarate	190.10760		chebi:28965		drugbank	DB03237;	;kegg	C00679;	;metacyc	5-KETO-4-DEOXY-D-GLUCARATE;	;formula	190.10760	C6H6O7
chebi:69228				caerulomycin I		C13H13N3O3	N,4-dimethoxy-2,2'-bipyridine-6-carboxamide	CONC(=O)c1cc(OC)cc(n1)-c1ccccn1	JYJANIYSNABJRT-UHFFFAOYSA-N	259.26060	InChI=1S/C13H13N3O3/c1-18-9-7-11(10-5-3-4-6-14-10)15-12(8-9)13(17)16-19-2/h3-8H,1-2H3,(H,16,17)		chebi:35618	chebi:25529		reaxys	21856155;	;formula	C13H13N3O3;	;pmid	21770434
chebi:68508				diethyl maleate		CCOC(=O)\\C=C/C(=O)OCC	2-butenedioic acid (2Z)-, dimethyl ester	diethyl (2Z)-but-2-enedioate	InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-	maleic acid, diethyl ester	C8H12O4	172.17850	IEPRKVQEAMIZSS-WAYWQWQTSA-N		chebi:35486	chebi:23990		cas	141-05-9;	;pmid	1609410	3341033	1471155;	;formula	C8H12O4;	;reaxys	907616
chebi:35145				D-glucuronic acid 1-phosphate		AIQDYKMWENWVQJ-AQKNRBDQSA-N	1-O-phosphono-D-glucopyranuronic acid	InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2-,3+,4-,6?/m0/s1	274.11930	C6H11O10P	O[C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)C(O)=O)OP(O)(O)=O				formula	C6H11O10P
chebi:95723				LSM-7102		KGPKEHLIXQTDQP-GJYPPUQNSA-N	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)S(=O)(=O)C3=CN(C=N3)C)C)[C@@H](C)CO	C22H31N5O5S	477.579	InChI=1S/C22H31N5O5S/c1-6-7-17-8-18-21(23-9-17)32-19(15(2)10-27(22(18)29)16(3)13-28)11-26(5)33(30,31)20-12-25(4)14-24-20/h6-9,12,14-16,19,28H,10-11,13H2,1-5H3/t15-,16+,19+/m1/s1		chebi:35618		lincs	LSM-7102;	;formula	C22H31N5O5S
chebi:118490				2-[(2S,3R,6R)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-pyrimidinylmethyl)acetamide		433.409	C1=C[C@H]([C@H](O[C@@H]1CC(=O)NCC2=NC=NC=C2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	C20H21F2N5O4	MOYKFZGAGJCWIL-YXJHDRRASA-N	InChI=1S/C20H21F2N5O4/c21-12-1-3-15(22)17(7-12)27-20(30)26-16-4-2-14(31-18(16)10-28)8-19(29)24-9-13-5-6-23-11-25-13/h1-7,11,14,16,18,28H,8-10H2,(H,24,29)(H2,26,27,30)/t14-,16+,18+/m0/s1				lincs	LSM-29939;	;formula	C20H21F2N5O4
chebi:76659				(3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriaconta-19,22,25,28,31-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(R)-3-hydroxy-(19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-coenzyme A	C55H92N7O18P3S	IGBKAKZHTGQNCW-QPNOSJOJSA-N	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-coenzyme A	(R)-3-hydroxy-(19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA	1264.34100	InChI=1S/C55H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,41-44,48-50,54,63,66-67H,4,7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/b6-5-,9-8-,12-11-,15-14-,18-17-/t43-,44-,48-,49-,50+,54-/m1/s1		chebi:15456	chebi:51006	chebi:20060	chebi:61910		formula	C55H92N7O18P3S
chebi:30252				disulfidocarbonate(.1-)		[CS2](.-)	CS2	sulfidothioxomethyl	carbon disulfide anion	[S-][C]=S	InChI=1S/CHS2/c2-1-3/h(H,2,3)/p-1	disulfidocarbonate(.1-)	CVXNHFAEAYOPFL-UHFFFAOYSA-M	CS2(.-)	76.14270				beilstein	5491564;	;cas	12122-00-8;	;formula	CS2
chebi:114421				N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-pyridinecarboxamide		C15H13Cl2N3O2	SCXIMUGWZFUFJZ-UHFFFAOYSA-N	CN(CC(=O)NC1=C(C=CC=C1Cl)Cl)C(=O)C2=CC=NC=C2	338.189	InChI=1S/C15H13Cl2N3O2/c1-20(15(22)10-5-7-18-8-6-10)9-13(21)19-14-11(16)3-2-4-12(14)17/h2-8H,9H2,1H3,(H,19,21)				lincs	LSM-25882;	;formula	C15H13Cl2N3O2
chebi:126301				(8R,9R,10R)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		C30H35N3O3	InChI=1S/C30H35N3O3/c1-21-8-7-9-24(18-21)22-12-14-23(15-13-22)29-26-19-32(16-5-6-17-33(26)27(29)20-34)30(35)31-25-10-3-4-11-28(25)36-2/h3-4,7-15,18,26-27,29,34H,5-6,16-17,19-20H2,1-2H3,(H,31,35)/t26-,27-,29+/m0/s1	485.618	CC1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)NC5=CC=CC=C5OC	LRWWXLKKHDRYIO-HPUNYJORSA-N				lincs	LSM-37867;	;formula	C30H35N3O3
chebi:70459				20S,24S-epoxy-25-hydroxy-A-homo-4-oxadammaran-3-one		ZHWDSUNHEWADAB-YUOZJKDKSA-N	474.71560	[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCC(=O)OC(C)(C)[C@]3([H])CC[C@@]21C)[C@]1(C)CC[C@H](O1)C(C)(C)O	InChI=1S/C30H50O4/c1-25(2,32)23-13-18-30(8,33-23)20-11-16-28(6)19(20)9-10-22-27(5)15-14-24(31)34-26(3,4)21(27)12-17-29(22,28)7/h19-23,32H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,27+,28-,29-,30+/m1/s1	C30H50O4				pmid	20939540;	;formula	C30H50O4
chebi:133367				resolvin D2(1-)		InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1	IKFAUGXNBOBQDM-XFMPMKITSA-M	C(C/C=C\\C[C@@H](\\C=C\\C=C/C=C/C=C/[C@H]([C@H](C/C=C\\CC)O)O)O)C([O-])=O	C22H31O5	375.479	(7S,16R,17S)-trihydroxy-(4Z,8E,10Z,12E,14E,19Z)-docosahexaenoate(1-)	resolvin D2				formula	C22H31O5
chebi:77663				pulcherriminate(2-)		pulcherriminic acid(2-)	254.28340	3,6-diisobutylpyrazine-2,5-diolate 1,4-dioxide	WXWWNANFOZVVLD-UHFFFAOYSA-L	CC(C)Cc1c([O-])[n+]([O-])c(CC(C)C)c([O-])[n+]1[O-]	pulcherriminic acid	InChI=1S/C12H20N2O4/c1-7(2)5-9-11(15)14(18)10(6-8(3)4)12(16)13(9)17/h7-8,15-16H,5-6H2,1-4H3/p-2	C12H18N2O4				pmid	5837792	4204912	4985560	20690619	5923137	4778264;	;formula	C12H18N2O4
chebi:76561				(3R,13Z)-3-hydroxyicosenoyl-CoA(4-)		InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h9-10,27-30,34-36,40,49,52-53H,4-8,11-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b10-9-/t29-,30-,34-,35-,36+,40-/m1/s1	(3R,13Z)-3-hydroxyicosenoyl-coenzyme A(4-)	(3R,13Z)-3-hydroxyeicosenoyl-coenzyme A(4-)	MNTYKYKLBOOZFS-ZCOJPPKVSA-J	(R)-3-OH-C20:1(omega-7)-CoA(4-)	(R)-3-hydroxy-(13Z)-eicosenoyl-CoA(4-)	(R)-3-hydroxy-(13Z)-eicosenoyl-coenzyme A(4-)	(3R,13Z)-3-hydroxyeicosenoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,13Z)-3-hydroxyicos-13-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	CCCCCC\\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	D-3-hydroxy-(13Z)-icosenoyl-CoA(4-)	1072.00100	C41H68N7O18P3S	(R)-3-hydroxy-(13Z)-icosenoyl-CoA(4-)	(R)-3-hydroxy-(13Z)-icosenoyl-coenzyme A(4-)	(R)-3-hydroxy-(13Z)-eicosenoyl-CoA		chebi:57319		formula	C41H68N7O18P3S
chebi:124572				4-fluoro-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		DERWQPYGNBVBMF-WIEQDCTASA-N	C22H28FN3O5S	465.540	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H]1CNC)[C@@H](C)CO	InChI=1S/C22H28FN3O5S/c1-14-12-26(15(2)13-27)22(28)19-10-17(6-9-20(19)31-21(14)11-24-3)25-32(29,30)18-7-4-16(23)5-8-18/h4-10,14-15,21,24-25,27H,11-13H2,1-3H3/t14-,15+,21+/m1/s1		chebi:35358		lincs	LSM-36014;	;formula	C22H28FN3O5S
chebi:15775		chebi:1631	chebi:20162	chebi:11870		3-oxoadipate(2-)		3-Oxoadipate	3-oxoadipate	[O-]C(=O)CCC(=O)CC([O-])=O	158.10884	RTGHRDFWYQHVFW-UHFFFAOYSA-L	3-oxohexanedioate	C6H6O5	3-Keto-adipate	InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2		chebi:28965		um-bbd_compid	c0100;	;kegg	C00846;	;reaxys	11212454;	;formula	C6H6O5
chebi:28365		chebi:1032	chebi:19490		2,3-dihydro-5,6-dihydroxyindole-2-carboxylic acid		C9H9NO4	2-carboxy-2,3-dihydro-5,6-dihydroxyindole	leucodopachrome	Leucodopachrome	2-Carboxy-2,3-dihydro-5,6-dihydroxyindole		chebi:38610		kegg	C05604;	;formula	C9H9NO4
chebi:30233				tetrafluoroammonium		tetrafluoroammonium	NF4(+)	90.00035	[NF4](+)	InChI=1S/F4N/c1-5(2,3)4/q+1	F4N	F[N+](F)(F)F	tetrafluoridonitrogen(1+)	LDOAUKNENSIPAZ-UHFFFAOYSA-N	tetrafluoroazanium		chebi:35267		gmelin	2028;	;formula	F4N
chebi:68759				chaetocin B		C30H40N6O6S5	741.00000	[H][C@]12NC3CCCCC3C1(C[C@]13SSS[C@@](CO)(N(C)C1=O)C(=O)N23)[C@]12C[C@]34SS[C@@](CO)(N(C)C3=O)C(=O)N4[C@@]1([H])NC1CCCCC21	InChI=1S/C30H40N6O6S5/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)44-43-27)26-12-28-22(40)34(2)30(14-38,46-47-45-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h15-20,31-32,37-38H,3-14H2,1-2H3/t15?,16?,17?,18?,19-,20-,25+,26?,27+,28+,29+,30+/m1/s1	UCTSGLSIOLJDAN-IRQSJMDVSA-N				ctx	c6152;	;formula	C30H40N6O6S5
chebi:66278				tsugarioside C		1-O-[(3alpha,23Z)-3-(acetyloxy)-24-methyl-21-oxolanosta-8,23,25-trien-21-yl]-beta-D-xylopyranose	RJBCIJBIKBHZMX-MGAAYXLPSA-N	C38H58O8	CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C2CC[C@]2(C)[C@H](CC[C@@]32C)[C@@H](C\\C=C(\\C)C(C)=C)C(=O)O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C1(C)C	642.86230	InChI=1S/C38H58O8/c1-21(2)22(3)10-11-24(33(43)46-34-32(42)31(41)28(40)20-44-34)25-14-18-38(9)27-12-13-29-35(5,6)30(45-23(4)39)16-17-36(29,7)26(27)15-19-37(25,38)8/h10,24-25,28-32,34,40-42H,1,11-20H2,2-9H3/b22-10-/t24-,25-,28-,29+,30-,31+,32-,34+,36-,37-,38+/m1/s1		chebi:47622		knapsack	C00047114;	;reaxys	8605255;	;formula	C38H58O8;	;pmid	10785428
chebi:96581				N-[[(4R,5S)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@@H](C)CO	InChI=1S/C30H32FN3O5S/c1-21-18-34(22(2)20-35)40(37,38)29-11-9-23(8-10-25-6-4-5-7-26(25)31)16-27(29)39-28(21)19-33(3)30(36)17-24-12-14-32-15-13-24/h4-7,9,11-16,21-22,28,35H,17-20H2,1-3H3/t21-,22+,28-/m1/s1	FRFGYBSWUNYCIP-RZIGYZOXSA-N	C30H32FN3O5S	565.658				lincs	LSM-7960;	;formula	C30H32FN3O5S
chebi:59600				alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P		VTCPBFLNTJDSQN-QHJNOUJISA-N	3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucose	1160.81680	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose	InChI=1S/C36H62N2O36P2/c37-17-23(50)20(47)15(66-30(17)74-76(61,62)63)7-64-29-18(38)24(51)28(73-75(58,59)60)16(67-29)8-65-34(31(52)53)2-13(21(48)26(70-34)11(44)5-40)69-36(33(56)57)3-14(22(49)27(72-36)12(45)6-41)68-35(32(54)55)1-9(42)19(46)25(71-35)10(43)4-39/h9-30,39-51H,1-8,37-38H2,(H,52,53)(H,54,55)(H,56,57)(H2,58,59,60)(H2,61,62,63)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,34-,35-,36-/m1/s1	(GlcN)2 (Kdo)3 (P)2	C36H62N2O36P2	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](OC[C@H]4O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]4O)[C@H](N)[C@@H](O)[C@@H]3OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO				kegg	G05924;	;pmid	14625588;	;formula	C36H62N2O36P2
chebi:102270				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-5-[2-(4-morpholinyl)-1-oxoethyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C27H40N4O6/c1-18-14-31(25(32)16-30-9-11-36-12-10-30)19(2)17-37-23-8-7-21(28-26(33)20-5-6-20)13-22(23)27(34)29(3)15-24(18)35-4/h7-8,13,18-20,24H,5-6,9-12,14-17H2,1-4H3,(H,28,33)/t18-,19-,24+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN4CCOCC4	C27H40N4O6	UGPRBZOFAYTTOL-IECBHUPTSA-N	516.631		chebi:24995		lincs	LSM-13623;	;formula	C27H40N4O6
chebi:105433				[4-[6-(4-morpholinyl)-3-pyridazinyl]-1-piperazinyl]-(2-pyridin-4-yl-4-quinolinyl)methanone		CPHPEVVWPKIKAA-UHFFFAOYSA-N	InChI=1S/C27H27N7O2/c35-27(22-19-24(20-7-9-28-10-8-20)29-23-4-2-1-3-21(22)23)34-13-11-32(12-14-34)25-5-6-26(31-30-25)33-15-17-36-18-16-33/h1-10,19H,11-18H2	C1CN(CCN1C2=NN=C(C=C2)N3CCOCC3)C(=O)C4=CC(=NC5=CC=CC=C54)C6=CC=NC=C6	481.550	C27H27N7O2				lincs	LSM-16796;	;formula	C27H27N7O2
chebi:100335				N-[(2R,3R,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]cyclohexanecarboxamide		376.513	NFMKQITUWMOCLJ-OAGGEKHMSA-N	C17H32N2O5S	InChI=1S/C17H32N2O5S/c1-2-25(22,23)18-11-10-14-8-9-15(16(12-20)24-14)19-17(21)13-6-4-3-5-7-13/h13-16,18,20H,2-12H2,1H3,(H,19,21)/t14-,15-,16+/m1/s1	CCS(=O)(=O)NCC[C@H]1CC[C@H]([C@@H](O1)CO)NC(=O)C2CCCCC2				lincs	LSM-11710;	;formula	C17H32N2O5S
chebi:123082				N-[(1R,3S,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		DXZPRIFIKXELJX-RWCSOYMTSA-N	418.484	CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4CCOCC4	C22H30N2O6	InChI=1S/C22H30N2O6/c1-24(2)20(26)11-15-10-17-16-9-14(23-22(27)13-5-7-28-8-6-13)3-4-18(16)30-21(17)19(12-25)29-15/h3-4,9,13,15,17,19,21,25H,5-8,10-12H2,1-2H3,(H,23,27)/t15-,17+,19+,21-/m0/s1				lincs	LSM-34525;	;formula	C22H30N2O6
chebi:79287				(3R)-3,16-dihydroxypalmitic acid		(3R)-3,16-dihydroxyhexadecanoic acid	InChI=1S/C16H32O4/c17-13-11-9-7-5-3-1-2-4-6-8-10-12-15(18)14-16(19)20/h15,17-18H,1-14H2,(H,19,20)/t15-/m1/s1	C16H32O4	288.42290	OCCCCCCCCCCCCC[C@@H](O)CC(O)=O	ZGYXOTYZKRXDBF-OAHLLOKOSA-N	(3R)-hydroxyjuniperic acid		chebi:15904	chebi:61355	chebi:10615	chebi:35972		formula	C16H32O4
chebi:67368				pisonolic acid		oleananic acid 23alpha-methylcarboxylate	ZTADBTFVRJWIEY-KPKOFJSASA-N	500.70980	InChI=1S/C31H48O5/c1-26(2)14-16-31(24(33)34)17-15-28(4)19(20(31)18-26)8-9-21-27(3)12-11-23(32)30(6,25(35)36-7)22(27)10-13-29(21,28)5/h8,20-23,32H,9-18H2,1-7H3,(H,33,34)/t20-,21+,22+,23-,27+,28+,29+,30-,31-/m0/s1	C31H48O5	COC(=O)[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@@]3(CC[C@@]12C)C(O)=O	(3beta)-3-hydroxy-23-methoxy-23-oxoolean-12-en-28-oic acid	gypsogenic acid 23-monomethyl ester		chebi:33308	chebi:24669		reaxys	5781597;	;formula	C31H48O5;	;pmid	21542597
chebi:92824				3-(4-bromophenyl)-N,N-dimethyl-3-(3-pyridinyl)-2-propen-1-amine		InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3	317.224	C16H17BrN2	CN(C)CC=C(C1=CC=C(C=C1)Br)C2=CN=CC=C2	OYPPVKRFBIWMSX-UHFFFAOYSA-N				lincs	LSM-3042;	;formula	C16H17BrN2
chebi:1959				5'-Demethoxydeoxypodophyllotoxin		368.381	5'-Demethoxydeoxypodophyllotoxin	COc1ccc(cc1OC)[C@H]1[C@@H]2[C@H](COC2=O)Cc2cc3OCOc3cc12	C21H20O6	MKWAWTRNIPHOLB-SVIJTADQSA-N	InChI=1S/C21H20O6/c1-23-15-4-3-11(6-16(15)24-2)19-14-8-18-17(26-10-27-18)7-12(14)5-13-9-25-21(22)20(13)19/h3-4,6-8,13,19-20H,5,9-10H2,1-2H3/t13-,19+,20-/m0/s1		chebi:25000		cas	63700-40-3;	;kegg	C10551;	;knapsack	C00002593;	;formula	C21H20O6
chebi:3156				Borreverine		PHMBUGRSZKDHNS-QGEDZZHQSA-N	CNCCc1c([nH]c2ccccc12)[C@@H]1[C@@H]2[C@H](C=C(C)CC2(C)C)[C@]23Nc4ccccc4[C@]12CCN3C	480.688	Borreverine	C32H40N4	InChI=1S/C32H40N4/c1-20-18-24-27(30(2,3)19-20)28(29-22(14-16-33-4)21-10-6-8-12-25(21)34-29)31-15-17-36(5)32(24,31)35-26-13-9-7-11-23(26)31/h6-13,18,24,27-28,33-35H,14-17,19H2,1-5H3/t24-,27-,28-,31+,32+/m0/s1				cas	51109-65-0;	;kegg	C09082;	;knapsack	C00001693;	;formula	C32H40N4
chebi:48875				thiazolidinemonocarboxylic acid		thiazolidinemonocarboxylic acids		chebi:25384		formula	
chebi:3367				capensinidin		COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(OC)c2cc1O	345.32280	GYLVPQXQQPMCKK-UHFFFAOYSA-O	C18H17O7	3,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxy-1-benzopyran-1-ium	InChI=1S/C18H16O7/c1-22-13-6-10(19)7-14-11(13)8-12(20)18(25-14)9-4-15(23-2)17(21)16(5-9)24-3/h4-8H,1-3H3,(H2-,19,20,21)/p+1		chebi:16366		wikipedia	Capensinidin;	;kegg	C08595;	;formula	C18H17O7;	;cas	19077-85-1;	;reaxys	3915526;	;pmid	22260638
chebi:91165				capsanthin 5,6-epoxide		C(/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(/C=C/[C@@]12[C@](C[C@@H](O)CC1(C)C)(C)O2)\\C)/C)/C)([C@@]3(C[C@H](CC3(C)C)O)C)=O	InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(43)38(9)27-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t33-,34-,38-,39+,40-/m0/s1	600.872	C40H56O4	(3S,3'S,5R,5'R,6S)-3,3'-dihydroxy-5,6-dihydro-5,6-epoxy-beta,kappa-caroten-6'-one	(5R,6S)-5,6-epoxi-capsanthin	QAILMWKAKHIIHL-CRBKEJBVSA-N		chebi:35307		cas	29486-21-3;	;hmdb	HMDB36588;	;formula	C40H56O4;	;agr	IND20384816;	;metacyc	CPD-7410;	;pmid	11032480	21535519	11312889	20460582;	;knapsack	C00023035;	;reaxys	4618987
chebi:62162				alpha-D-Galp-(1->4)-beta-D-Galp-(1->3)-[beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc		C28H48N2O21	ONWUOJQWUTYJMF-UUVJRJPOSA-N	InChI=1S/C28H48N2O21/c1-7(34)29-13-18(39)15(36)9(3-31)47-26(13)45-6-12-17(38)24(14(25(44)46-12)30-8(2)35)51-28-22(43)20(41)23(11(5-33)49-28)50-27-21(42)19(40)16(37)10(4-32)48-27/h9-28,31-33,36-44H,3-6H2,1-2H3,(H,29,34)(H,30,35)/t9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19+,20-,21-,22-,23+,24-,25+,26-,27-,28+/m1/s1	748.68150	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactopyranose	beta-D-GlcpNAc-(1->6)[alpha-D-Galp-(1->4)-beta-D-Galp-(1->3)]-alpha-D-GalpNAc	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O				pmid	21402433;	;formula	C28H48N2O21
chebi:50178				chloroquine sulfate		[H+].[H+].[O-]S([O-])(=O)=O.CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12	C18H26ClN3.H2O4S	InChI=1S/C18H26ClN3.H2O4S/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);(H2,1,2,3,4)	C18H28ClN3O4S	OJPWHUOVKVKBQB-UHFFFAOYSA-N	Chlorquine sulfate	Chloroquine sulphate	Nivaquine	N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine sulfate	417.95144	Chloroquin sulfate				cas	132-73-0;	;drugbank	DB00608;	;formula	C18H28ClN3O4S	C18H26ClN3.H2O4S
chebi:69881				ajugamarin B1		550.63780	CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O	(1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2S)-2-methylbutanoate	BRIXIZXUQQCUIP-PVHCJARNSA-N	C29H42O10	InChI=1S/C29H42O10/c1-7-16(2)26(34)39-22-8-9-28(14-37-28)29(15-36-18(4)30)23(38-19(5)31)10-17(3)27(6,25(22)29)12-21(32)20-11-24(33)35-13-20/h11,16-17,21-23,25,32H,7-10,12-15H2,1-6H3/t16-,17+,21-,22+,23-,25+,27-,28-,29+/m0/s1		chebi:47622	chebi:133131	chebi:50523	chebi:49193		cas	121521-88-8;	;pmid	21682262;	;formula	C29H42O10;	;reaxys	5786113
chebi:91296				lysophosphatidylethanolamine 18:2		lysophosphatidylethanolamine(18:2)	C23H44NO7P	LPE(18:2)	LysoPE(18:2)	[C@](CO*)(O*)([H])COP(OCCN)(=O)O	477.285541		chebi:64574		formula	C23H44NO7P
chebi:4780				emetamine		InChI=1S/C29H36N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h7,9,13-16,18,21,25H,6,8,10-12,17H2,1-5H3/t18-,21-,25-/m0/s1	476.60722	MBYXEBXZARTUSS-HMHJJOSWSA-N	6',7',10,11-tetramethoxy-1',2',3',4'-tetradehydroemetan	Emetamine	[H][C@]1(Cc2nccc3cc(OC)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC	C29H36N2O4				beilstein	100605;	;cas	483-19-2;	;kegg	C09420;	;knapsack	C00001848;	;formula	C29H36N2O4
chebi:132039				triacylglycerol 60:3		TAG 60:3	969.594	C(C(OC(*)=O)COC(=O)*)OC(=O)*	TG(60:3)	C63H116O6		chebi:17855		formula	C63H116O6
chebi:72956				N-dodecanoylsphingosine		InChI=1S/C30H59NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32-33H,3-22,24,26-27H2,1-2H3,(H,31,34)/b25-23+/t28-,29+/m0/s1	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC	HXFPPRPLRSPNIB-VARSQMIESA-N	Cer(d18:1/12:0)	N-dodecanoylsphing-4-enine	N-(dodecanoyl)ceramide	N-lauroylsphing-4-enine	N-(lauroyl)ceramide	Dodecyl sphingosine	Laurylsphingosine	N-lauroylsphingosine	N-(lauroyl)sphing-4-enine	N-(dodecanoyl)sphing-4-enine	N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]dodecanamide	481.79440	C30H59NO3		chebi:52639		cas	74713-60-3;	;reaxys	1717021;	;formula	C30H59NO3;	;lipid_maps_instance	LMSP02010002
chebi:107501				2-chloro-N'-(5-nitro-2-oxo-3-indolyl)benzohydrazide		XFYFNBMLJGUBBA-UHFFFAOYSA-N	C15H9ClN4O4	InChI=1S/C15H9ClN4O4/c16-11-4-2-1-3-9(11)14(21)19-18-13-10-7-8(20(23)24)5-6-12(10)17-15(13)22/h1-7H,(H,19,21)(H,17,18,22)	C1=CC=C(C(=C1)C(=O)NNC2=C3C=C(C=CC3=NC2=O)[N+](=O)[O-])Cl	344.710				lincs	LSM-18856;	;formula	C15H9ClN4O4
chebi:108837				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CNC)[C@H](C)CO	399.507	C18H29N3O5S	XOTYHNIEAMYTDW-PBFPGSCMSA-N	InChI=1S/C18H29N3O5S/c1-12-10-21(13(2)11-22)18(23)8-14-7-15(20-27(4,24)25)5-6-16(14)26-17(12)9-19-3/h5-7,12-13,17,19-20,22H,8-11H2,1-4H3/t12-,13-,17-/m1/s1		chebi:35358		lincs	LSM-20236;	;formula	C18H29N3O5S
chebi:79685				3-Methoxy-19-norpregna-1,3,5(10)-trien-20-one		InChI=1S/C21H28O2/c1-13(22)19-8-9-20-18-6-4-14-12-15(23-3)5-7-16(14)17(18)10-11-21(19,20)2/h5,7,12,17-20H,4,6,8-11H2,1-3H3/t17-,18-,19-,20+,21-/m1/s1	312.44580	COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4C(C)=O)[C@@H]3CCc2c1	C21H28O2	ILVARFYPEVEZSJ-SSSFQFABSA-N				kegg	C15167;	;formula	C21H28O2
chebi:17555		chebi:19003	chebi:11241	chebi:11237	chebi:594		1-alkyl-2-acetyl-sn-glycerol 3-phosphate		1-alkyl-2-acetyl-sn-glycero-3-phosphate	1-alkyl-2-acetyl-sn-glycerol 3-phosphates	213.10250	(2R)-1-alkoxy-3-(phosphonooxy)propan-2-yl acetate	CC(=O)O[C@H](CO[*])COP(O)(O)=O	C5H10O7PR	1-Alkyl-2-acetyl-sn-glycero-3-phosphate		chebi:37296		kegg	C01264;	;formula	C5H10O7PR
chebi:57457				(6S)-5-formyltetrahydrofolate(2-)		N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamate	5-formyltetrahydrofolate	InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/t12-,13-/m0/s1	471.42340	5-formyltetrahydrofolate dianion	C20H21N7O7	[H]C(=O)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12	VVIAGPKUTFNRDU-STQMWFEESA-L		chebi:28965		beilstein	3923649;	;metacyc	5-FORMYL-THF;	;formula	C20H21N7O7
chebi:97324				2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		C23H27N3O4	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3	409.479	InChI=1S/C23H27N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-12,16,19-21,27H,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19-,20+,21+/m0/s1	GWEQQAXOIQTOQH-VRXWPRPYSA-N				lincs	LSM-8703;	;formula	C23H27N3O4
chebi:82083				Mecarbinzid		C13H16N4O3S	308.35600	COC(=O)Nc1nc2ccccc2n1C(=O)NCCSC	InChI=1S/C13H16N4O3S/c1-20-13(19)16-11-15-9-5-3-4-6-10(9)17(11)12(18)14-7-8-21-2/h3-6H,7-8H2,1-2H3,(H,14,18)(H,15,16,19)	ZCAHBOURBFRXOT-UHFFFAOYSA-N		chebi:87064		cas	27386-64-7;	;kegg	C18942;	;formula	C13H16N4O3S
chebi:126481				(3S)-2-ethylsulfonyl-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		CCS(=O)(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=NC=C4)C(=O)NCCOC	HISLUEZGKSFRIL-QHCPKHFHSA-N	510.607	C26H30N4O5S	InChI=1S/C26H30N4O5S/c1-3-36(33,34)30-17-21-16-22(26(32)28-12-14-35-2)29-25(24(21)23(30)9-13-31)20-6-4-5-19(15-20)18-7-10-27-11-8-18/h4-8,10-11,15-16,23,31H,3,9,12-14,17H2,1-2H3,(H,28,32)/t23-/m0/s1				lincs	LSM-38045;	;formula	C26H30N4O5S
chebi:31132				5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylic acid		WHKYNCPIXMNTRQ-UHFFFAOYSA-N	202.12510	4-(carbamoylamino)-5-hydroxy-2-oxo-2,5-dihydro-1H-imidazole-5-carboxylic acid	InChI=1S/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)	NC(=O)NC1=NC(=O)NC1(O)C(O)=O	5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate	C5H6N4O5		chebi:49052		kegg	C12248;	;knapsack	C00007532;	;formula	C5H6N4O5
chebi:129175				N-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)CC4CCCCC4	DOZQSLAGUPOFBJ-ZGQJUUMOSA-N	649.908	InChI=1S/C33H51N3O6S2/c1-24-20-36(25(2)23-37)33(38)29-19-28(34-44(39,40)32-14-10-18-43-32)15-16-30(29)42-26(3)11-8-9-17-41-31(24)22-35(4)21-27-12-6-5-7-13-27/h10,14-16,18-19,24-27,31,34,37H,5-9,11-13,17,20-23H2,1-4H3/t24-,25-,26+,31-/m1/s1	C33H51N3O6S2		chebi:24995		lincs	LSM-40726;	;formula	C33H51N3O6S2
chebi:93081				N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide		CNC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2	InChI=1S/C13H11N3O/c1-14-13(17)11-6-9-8-4-2-3-5-10(8)16-12(9)7-15-11/h2-7,16H,1H3,(H,14,17)	225.246	C13H11N3O	QMCOPDWHWYSJSA-UHFFFAOYSA-N				lincs	LSM-3376;	;formula	C13H11N3O
chebi:16232		chebi:12666	chebi:21878	chebi:7412		N(6)-acyl-L-lysine		N6-Acyl-L-lysine	N[C@@H](CCCCNC([*])=O)C(O)=O	173.18970	C7H13N2O3R	N(6)-acyl-L-lysines		chebi:48927		kegg	C02444;	;formula	C7H13N2O3R
chebi:124390				(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		C26H35N3O5	MBHGKJGFOSPGKL-GAKIBJFNSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	InChI=1S/C26H35N3O5/c1-17-12-29(18(2)15-30)26(31)21-11-20(27(3)4)7-9-22(21)34-25(17)14-28(5)13-19-6-8-23-24(10-19)33-16-32-23/h6-11,17-18,25,30H,12-16H2,1-5H3/t17-,18-,25+/m1/s1	469.574				lincs	LSM-35832;	;formula	C26H35N3O5
chebi:26334				prostaglandins A		C5H4OR2	[*][C@@H]1[C@@H]([*])C=CC1=O	80.08470	PGA		chebi:26333		formula	C5H4OR2
chebi:8643				Purpureacin-1		638.917	Purpureacin-1	C37H66O8	CCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1	InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3	HKMBLJVHVBJAIH-UHFFFAOYSA-N				cas	150134-21-7;	;kegg	C08505;	;knapsack	C00001320;	;formula	C37H66O8
chebi:51346				benzathine(1+)		C16H21N2	N-benzyl-2-(benzylamino)ethanaminium	InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/p+1	[H]N(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1	JUHORIMYRDESRB-UHFFFAOYSA-O	241.35142				formula	C16H21N2
chebi:98481				2-[(2S,4aS,12aR)-5-methyl-6-oxo-8-[(2-phenylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide		CUJGJHGFROPBKV-SSPYTLHUSA-N	C27H33N3O6	InChI=1S/C27H33N3O6/c1-30-22-10-9-20(16-25(31)28-12-13-34-2)36-24(22)17-35-23-11-8-19(15-21(23)27(30)33)29-26(32)14-18-6-4-3-5-7-18/h3-8,11,15,20,22,24H,9-10,12-14,16-17H2,1-2H3,(H,28,31)(H,29,32)/t20-,22-,24-/m0/s1	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CC=C4)CC(=O)NCCOC	495.568		chebi:22160		lincs	LSM-9860;	;formula	C27H33N3O6
chebi:63820				(24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid		FAYYTQMQTAKHRM-ASDSSCPRSA-N	tetraHCA	(24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid	C27H46O6	InChI=1S/C27H46O6/c1-14(5-8-21(29)15(2)25(32)33)18-6-7-19-24-20(13-23(31)27(18,19)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t14-,15?,16+,17-,18-,19+,20+,21+,22-,23+,24+,26+,27-/m1/s1	466.65050	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C(O)=O		chebi:48742		formula	C27H46O6
chebi:122260				N-cyclohexyl-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[oxo(propylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C18H31N3O4/c1-2-10-19-18(24)21-15-9-8-14(25-16(15)12-22)11-17(23)20-13-6-4-3-5-7-13/h8-9,13-16,22H,2-7,10-12H2,1H3,(H,20,23)(H2,19,21,24)/t14-,15-,16-/m0/s1	KRKFLLVHIFIBNR-JYJNAYRXSA-N	CCCNC(=O)N[C@H]1C=C[C@H](O[C@H]1CO)CC(=O)NC2CCCCC2	353.457	C18H31N3O4				lincs	LSM-33703;	;formula	C18H31N3O4
chebi:81275				Lappaol C		554.58500	BWOAMGHNXHLWMX-BAOMQRJLSA-N	COc1cc(C[C@@H]2[C@@H](Cc3cc(OC)c(O)c(c3)C(CO)C(O)c3ccc(O)c(OC)c3)COC2=O)ccc1O	InChI=1S/C30H34O10/c1-37-25-11-16(4-6-23(25)32)9-20-19(15-40-30(20)36)8-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,28,31-35H,8-9,14-15H2,1-3H3/t19-,20+,22?,28?/m0/s1	C30H34O10				kegg	C17686;	;formula	C30H34O10
chebi:52293				thiazole orange		1-methyl-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium 4-methylbenzenesulfonate	1-methyl-4-((3-methyl-2(3H)-benzothiazolylidene)methyl)quinolinium, salt with 4-methylbenzenesulfonic acid (1:1)	476.61000	3-methyl-2-[(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate	InChI=1S/C19H17N2S.C7H8O3S/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19;1-6-2-4-7(5-3-6)11(8,9)10/h3-13H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1	TO1-2p	1-methyl-4-[(3-methyl-2(3H)-benzothiazolylidene)methyl]quinolinium p-tosylate	C26H24N2O3S2	ACOJCCLIDPZYJC-UHFFFAOYSA-M	Cc1ccc(cc1)S([O-])(=O)=O.[H]C(=C1Sc2ccccc2N1C)c1cc[n+](C)c2ccccc12				cas	107091-89-4;	;beilstein	11376685;	;reaxys	15037459;	;formula	C26H24N2O3S2;	;pmid	26329127	27181164	26752011	25658219	26442911	26773846
chebi:32068				Protorifamycin I		C[C@H]1\\C=C\\C=C(C)/C(=O)NC2=CC(=O)c3c(cc(C)c(O)c3C(=O)\\C(C)=C\\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O	DWSNNJANRGBGNU-SMGNAMCTSA-N	Protorifamycin I	639.734	C35H45NO10	InChI=1S/C35H45NO10/c1-15-9-8-10-16(2)35(46)36-24-13-25(38)26-23(34(24)45)12-18(4)30(41)27(26)29(40)17(3)11-22(14-37)33(44)21(7)32(43)20(6)31(42)19(5)28(15)39/h8-13,15,19-22,28,31-33,37,39,41-44H,14H2,1-7H3,(H,36,46)/b9-8+,16-10-,17-11+/t15-,19+,20+,21-,22+,28-,31+,32-,33+/m0/s1		chebi:24995		cas	69239-55-0;	;kegg	C12246;	;knapsack	C00018209;	;formula	C35H45NO10
chebi:35783				bornane		BEWYHVAWEKZDPP-UHFFFAOYSA-N	InChI=1S/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3	CC1(C)C2CCC1(C)CC2	C10H18	1,7,7-trimethylbicyclo[2.2.1]heptane	138.24992	bornylane	bornane	camphane				cas	464-15-3;	;drugbank	DB04501;	;beilstein	1900804;	;formula	C10H18;	;lipid_maps_instance	LMPR0102120000	LMPR0102120026
chebi:72422				lysophosphatidylserine 26:2(1-)		Lyso-PS(26:2)	LPS(26:2)	C32H59NO9P	632.7892	LPS 26:2	lysophosphatidylserine(26:2)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68497		formula	C32H59NO9P
chebi:79414				11alpha,17beta-Dihydroxy-17alpha-methylandrosta-1,4-dien-3-one		JYSKGJQTRZNVIX-QMNUTNMBSA-N	C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@]12C	C20H28O3	InChI=1S/C20H28O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h6,8,10,14-17,22-23H,4-5,7,9,11H2,1-3H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1	316.43450				kegg	C14887;	;formula	C20H28O3
chebi:41423		chebi:41418	chebi:3520		celecoxib		Celebrex	celecoxib	p-(5-p-Tolyl-3-(trifluoromethyl)pyrazol-1-yl)benzenesulfonamide	4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide	381.37200	C17H14F3N3O2S	celecoxibum	Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F	InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)	RZEKVGVHFLEQIL-UHFFFAOYSA-N	Celecoxib		chebi:35358		wikipedia	Celecoxib;	;lincs	LSM-2032;	;kegg	C07589	D00567;	;hmdb	HMDB05014;	;formula	C17H14F3N3O2S	381.37200;	;cas	184007-95-2	169590-42-5;	;drugbank	DB00482;	;pdbechem	CEL;	;pmid	23296687	22971036	21955617	23506230	19203891	17983259	19137124	22141388	22419293	18405470;	;reaxys	8280770
chebi:107212				N-(5-ethyl-4-phenyl-2-thiazolyl)-2-methoxyacetamide		CCC1=C(N=C(S1)NC(=O)COC)C2=CC=CC=C2	C14H16N2O2S	InChI=1S/C14H16N2O2S/c1-3-11-13(10-7-5-4-6-8-10)16-14(19-11)15-12(17)9-18-2/h4-8H,3,9H2,1-2H3,(H,15,16,17)	MHPMZNKSCNJFHV-UHFFFAOYSA-N	276.356				lincs	LSM-18566;	;formula	C14H16N2O2S
chebi:133579				daidzein monosulfate		daidzein monosulfates		chebi:37919	chebi:38755		formula	
chebi:30114				aluminium trichloride		AlCl3	aluminium(III) chloride	trichloroalumane	trichloridoaluminium	[AlCl3]	Cl[Al](Cl)Cl	aluminium trichloride	VSCWAEJMTAWNJL-UHFFFAOYSA-K	Aluminum chloride anhydrous	InChI=1S/Al.3ClH/h;3*1H/q+3;;;/p-3	aluminium(3+) chloride	133.33964	Aluminum trichloride				cas	7446-70-0;	;gmelin	1876;	;formula	AlCl3
chebi:17997		chebi:13388	chebi:14660	chebi:43128	chebi:25365	chebi:7593		dinitrogen		Nitrogen	N2	28.01348	N#N	InChI=1S/N2/c1-2	IJGRMHOSHXDMSA-UHFFFAOYSA-N	dinitrogen	molecular nitrogen		chebi:33266		wikipedia	Nitrogen;	;pdbechem	HDZ;	;kegg	D00083	C00697;	;hmdb	HMDB01371;	;formula	N2;	;gmelin	150;	;cas	7727-37-9;	;reaxys	15940095;	;pmid	18334638	22237545;	;metacyc	NITROGEN-MOLECULE
chebi:103071				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3-oxanyl]-3-pyridinecarboxamide		397.468	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3	YSDDRAAKFDNITG-XFWGSAIBSA-N	C22H27N3O4	InChI=1S/C22H27N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-8,11,13,15,18-20,26H,9-10,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18+,19+,20-/m1/s1				lincs	LSM-14416;	;formula	C22H27N3O4
chebi:116334				2-phenoxybenzoic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester		351.353	C20H17NO5	C1=CC=C(C=C1)OC2=CC=CC=C2C(=O)OCC(=O)NCC3=CC=CO3	InChI=1S/C20H17NO5/c22-19(21-13-16-9-6-12-24-16)14-25-20(23)17-10-4-5-11-18(17)26-15-7-2-1-3-8-15/h1-12H,13-14H2,(H,21,22)	JTMCJWXNGFPQOW-UHFFFAOYSA-N		chebi:35618		lincs	LSM-27788;	;formula	C20H17NO5
chebi:8038				Phaeantharine		IWKHGZDMTOKGQP-UHFFFAOYSA-N	InChI=1S/C39H40N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-17,20-24H,18-19H2,1-7H3/q+2	C39H40N2O6	632.746	Phaeantharine	COc1ccc(Cc2[n+](C)ccc3cc(OC)c(OC)cc23)cc1Oc1ccc(Cc2[n+](C)ccc3cc(OC)c(OC)cc23)cc1				cas	27670-80-0;	;kegg	C09608;	;knapsack	C00001902;	;formula	C39H40N2O6
chebi:82966				gamma-glutamylphenylalanine		gamma-Glu-Phe	C14H18N2O5	XHHOHZPNYFQJKL-UHFFFAOYSA-N	InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)	294.30310	gamma-glutamylphenylalanine	NC(CCC(=O)NC(Cc1ccccc1)C(O)=O)C(O)=O		chebi:46761		hmdb	HMDB29156;	;pmid	21886157;	;formula	C14H18N2O5
chebi:98980				(3R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-pyridinyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		598.714	C33H34N4O5S	JSQFWOWYOCZIMF-ACXULAKISA-N	InChI=1S/C33H34N4O5S/c1-33(2,3)43(40)37-19-25-16-26(32(39)35-17-21-9-10-28-29(14-21)42-20-41-28)36-31(30(25)27(37)11-13-38)23-7-4-6-22(15-23)24-8-5-12-34-18-24/h4-10,12,14-16,18,27,38H,11,13,17,19-20H2,1-3H3,(H,35,39)/t27-,43-/m1/s1	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CN=CC=C4)C(=O)NCC5=CC6=C(C=C5)OCO6				lincs	LSM-10359;	;formula	C33H34N4O5S
chebi:88750				5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate		{3-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid	C11H12O6S	InChI=1S/C11H12O6S/c12-11-5-4-9(16-11)6-8-2-1-3-10(7-8)17-18(13,14)15/h1-3,7,9H,4-6H2,(H,13,14,15)	C=1(C=C(C=CC1)CC2CCC(O2)=O)OS(=O)(=O)O	272.276	DPRDYFJWDRNYAZ-UHFFFAOYSA-N		chebi:26819		hmdb	HMDB59993;	;pmid	22827565;	;formula	C11H12O6S
chebi:129657				[(1S)-1'-[(4-fluorophenyl)methyl]-7-methoxy-1-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C24H28FN3O2	409.497	InChI=1S/C24H28FN3O2/c1-30-18-6-7-19-20(12-18)27-23-21(14-29)26-15-24(22(19)23)8-10-28(11-9-24)13-16-2-4-17(25)5-3-16/h2-7,12,21,26-27,29H,8-11,13-15H2,1H3/t21-/m1/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@H](NCC34CCN(CC4)CC5=CC=C(C=C5)F)CO	RQYDDTBTNZKBCR-OAQYLSRUSA-N				lincs	LSM-41208;	;formula	C24H28FN3O2
chebi:83288				1-stearoyl-2-arachidonoylglycerol		InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3/b13-11-,19-17-,24-22-,30-28-	1-hydroxy-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	645.00740	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoylglycerol	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoylglycerol	C41H72O5	CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	NSXLMTYRMFVYNT-LGHBDAFPSA-N		chebi:49172		pmid	8034597;	;formula	C41H72O5
chebi:32073				Pseudoecgonyl-CoA		934.741	LWFFRRDSDGEAQK-VISZMWHFSA-N	C30H49N8O18P3S	InChI=1S/C30H49N8O18P3S/c1-30(2,24(42)27(43)33-7-6-19(40)32-8-9-60-29(44)20-16-5-4-15(37(16)3)10-17(20)39)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(41)28(54-18)38-14-36-21-25(31)34-13-35-26(21)38/h13-18,20,22-24,28,39,41-42H,4-12H2,1-3H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t15?,16?,17-,18+,20-,22+,23+,24?,28+/m0/s1	CN1C2CCC1[C@@H]([C@@H](O)C2)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	Pseudoecgonyl-CoA				kegg	C12450;	;formula	C30H49N8O18P3S
chebi:110119				1-[[(2R,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C30H38N4O4/c1-21-18-34(22(2)20-35)29(36)26-16-24(15-14-23-10-6-4-7-11-23)17-31-28(26)38-27(21)19-33(3)30(37)32-25-12-8-5-9-13-25/h5,8-9,12-13,16-17,21-23,27,35H,4,6-7,10-11,18-20H2,1-3H3,(H,32,37)/t21-,22+,27+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO	RGYLHRJGNKTVCX-VHSZZVNMSA-N	C30H38N4O4	518.648				lincs	LSM-21546;	;formula	C30H38N4O4
chebi:113725				1-[[(2R,3R)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		DYMIOMKCTZAAFH-KYTVRQNUSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	619.676	InChI=1S/C31H40F3N5O5/c1-19-16-39(20(2)18-40)28(41)24-10-7-11-25(37-29(42)35-22-8-5-4-6-9-22)27(24)44-26(19)17-38(3)30(43)36-23-14-12-21(13-15-23)31(32,33)34/h7,10-15,19-20,22,26,40H,4-6,8-9,16-18H2,1-3H3,(H,36,43)(H2,35,37,42)/t19-,20-,26+/m1/s1	C31H40F3N5O5				lincs	LSM-25157;	;formula	C31H40F3N5O5
chebi:127829				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC	C33H47N5O9S2	InChI=1S/C33H47N5O9S2/c1-23-18-38(24(2)21-39)33(40)29-17-26(35-48(41,42)32-20-36(4)22-34-32)10-15-30(29)47-25(3)9-7-8-16-46-31(23)19-37(5)49(43,44)28-13-11-27(45-6)12-14-28/h10-15,17,20,22-25,31,35,39H,7-9,16,18-19,21H2,1-6H3/t23-,24-,25+,31+/m0/s1	SFUGSXPFEQWGAS-CNFUJFEGSA-N	721.888		chebi:24995		lincs	LSM-39385;	;formula	C33H47N5O9S2
chebi:105815				[3-[(2-methylphenyl)methyl]-1-[(5-methyl-2-thiophenyl)methyl]-3-piperidinyl]methanol		329.501	InChI=1S/C20H27NOS/c1-16-6-3-4-7-18(16)12-20(15-22)10-5-11-21(14-20)13-19-9-8-17(2)23-19/h3-4,6-9,22H,5,10-15H2,1-2H3	FKESSBRNPVWFLH-UHFFFAOYSA-N	C20H27NOS	CC1=CC=CC=C1CC2(CCCN(C2)CC3=CC=C(S3)C)CO				lincs	LSM-17176;	;formula	C20H27NOS
chebi:34300				2-naphthoyl-CoA		InChI=1S/C32H42N7O17P3S/c1-32(2,26(42)29(43)35-10-9-22(40)34-11-12-60-31(44)20-8-7-18-5-3-4-6-19(18)13-20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h3-8,13,16-17,21,24-26,30,41-42H,9-12,14-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,24-,25-,26+,30-/m1/s1	C32H42N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(naphthalen-2-ylcarbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}	2-Naphthoyl-CoA	921.69900	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1	DPWZDDZXXDPFNM-YGFBVEKBSA-N	2-naphthoyl-coenzyme A		chebi:17984		kegg	C14120;	;pmid	19854898	21124915;	;formula	C32H42N7O17P3S
chebi:114432				1-[[2-furanyl(oxo)methyl]amino]-3-(3-methylphenyl)thiourea		C13H13N3O2S	InChI=1S/C13H13N3O2S/c1-9-4-2-5-10(8-9)14-13(19)16-15-12(17)11-6-3-7-18-11/h2-8H,1H3,(H,15,17)(H2,14,16,19)	CC1=CC(=CC=C1)NC(=S)NNC(=O)C2=CC=CO2	SDNXXGICTKOJSY-UHFFFAOYSA-N	275.328		chebi:36055		lincs	LSM-25893;	;formula	C13H13N3O2S
chebi:68688				alpha-D-ribose 1,5-bisphosphate(4-)		O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP([O-])([O-])=O)OP([O-])([O-])=O	alpha-D-ribose 1,5-bisphosphate tetraanion	InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/p-4/t2-,3-,4-,5-/m1/s1	306.05790	alpha-D-ribose 1,5-diphosphate(4-)	AAAFZMYJJHWUPN-TXICZTDVSA-J	alpha-D-ribose 1,5-bisphosphate	C5H8O11P2	alpha-D-ribofuranose 1,5-bis(phosphate)	1,5-di-O-phosphonato-alpha-D-ribofuranose		chebi:58345		pmid	21341651;	;formula	C5H8O11P2
chebi:83476				simazine-2-hydroxy		4,6-bis(ethylamino)-1,3,5-triazin-2-ol	InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)	2-hydroxysimazine	YQIXRXMOJFQVBV-UHFFFAOYSA-N	hydroxysimazine	C7H13N5O	4,6-Bis(ethylamino)-s-triazin-2-ol	183.21100	CCNc1nc(O)nc(NCC)n1				agr	IND79027551	IND20605303;	;cas	2599-11-3;	;pmid	17782633	8653194;	;formula	C7H13N5O;	;reaxys	611555
chebi:23500				cyclopropanecarboxylic acid		carboxycyclopropane	cyclopropylcarboxylic acid	C4H6O2	InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)	YMGUBTXCNDTFJI-UHFFFAOYSA-N	OC(=O)C1CC1	86.08924	cyclopropanecarboxylic acid		chebi:25384		cas	1759-53-1;	;beilstein	969839;	;kegg	C16267;	;gmelin	2246;	;formula	C4H6O2
chebi:130452				1-[(2R,3R)-1-acetyl-2-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]-1,6-diazaspiro[3.3]heptan-6-yl]-1-propanone		CCC(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C)CO)C3=CC=C(C=C3)C4=CC=CC=C4OC	InChI=1S/C24H28N2O4/c1-4-22(29)25-14-24(15-25)23(20(13-27)26(24)16(2)28)18-11-9-17(10-12-18)19-7-5-6-8-21(19)30-3/h5-12,20,23,27H,4,13-15H2,1-3H3/t20-,23+/m0/s1	408.491	C24H28N2O4	KZRZKNFRJHUJFY-NZQKXSOJSA-N				lincs	LSM-42001;	;formula	C24H28N2O4
chebi:2820				Argyrolobine		InChI=1S/C15H22N2O2/c18-14-6-3-5-12-10-8-11(15(19)17(12)14)13-4-1-2-7-16(13)9-10/h5,10-11,13-14,18H,1-4,6-9H2/t10?,11?,13-,14?/m0/s1	JHXYFYGGFKMUPN-QHNNHONCSA-N	OC1CCC=C2[C@@H]3C[C@H]([C@@H]4CCCCN4C3)C(=O)N12	C15H22N2O2	Argyrolobine	262.348				cas	6871-18-7;	;kegg	C10754;	;knapsack	C00002211;	;formula	C15H22N2O2
chebi:91121				beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphinganine		beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer(d18:0)	[C@H]([C@@H](CCCCCCCCCCCCCCC)O)(NC(=O)*)CO[C@@H]1O[C@@H]([C@@H](O[C@H]2[C@@H]([C@@H](O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]4O[C@@H]([C@H](O)[C@@H]([C@H]4O)O)CO)[C@H](O3)CO)O)NC(C)=O)[C@H]([C@@H](CO)O2)O)O)[C@@H]([C@H]1O)O)CO	1018.126	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer(d18:0)	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphinganine	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-dihydroceramide	C45H81N2O23R		chebi:23075		formula	C45H81N2O23R
chebi:5812				Hydroxyprogesterone caproate		InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1	C27H40O4	428.605	17alpha-Caproyloxypregn-4-ene-3,20-dione	CCCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O	Primolut depot	Hydroxyprogesterone caproate	DOMWKUIIPQCAJU-LJHIYBGHSA-N				cas	630-56-8;	;kegg	C08148	D00949;	;formula	C27H40O4
chebi:127261				[(1R)-1'-(cyclopropylmethyl)-7-methoxy-2-[(2-methoxyphenyl)methyl]-9-methyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		489.650	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)CC5CC5)CC6=CC=CC=C6OC)CO	WQJUCIUXIHDDDG-SANMLTNESA-N	C30H39N3O3	InChI=1S/C30H39N3O3/c1-31-25-16-23(35-2)10-11-24(25)28-29(31)26(19-34)33(18-22-6-4-5-7-27(22)36-3)20-30(28)12-14-32(15-13-30)17-21-8-9-21/h4-7,10-11,16,21,26,34H,8-9,12-15,17-20H2,1-3H3/t26-/m0/s1				lincs	LSM-38821;	;formula	C30H39N3O3
chebi:77044				(R)-bromisoval		(+)-bromisoval	CMCCHHWTTBEZNM-SCSAIBSYSA-N	(2R)-2-bromo-N-carbamoyl-3-methylbutanamide	223.06800	CC(C)[C@@H](Br)C(=O)NC(N)=O	[(R)-alpha-bromo-isovaleryl]urea	(R)-(+)-bromisoval	C6H11BrN2O2	(R)-2-bromoisovalerylurea	InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)/t4-/m1/s1		chebi:77043		cas	27109-49-5;	;reaxys	1724350;	;formula	C6H11BrN2O2;	;pmid	8422741
chebi:30740				ethylene glycol bis(2-aminoethyl)tetraacetic acid		H4egta	C14H24N2O10	[ethylenebis(oxyethylenenitrilo)]tetraacetic acid	3,12-bis(carboxymethyl)-6,9-dioxa-3,12-diazatetradecanedioic acid	380.34784	2,2',2'',2'''-[ethane-1,2-diylbis(oxyethane-2,1-diylnitrilo)]tetraacetic acid	OC(=O)CN(CCOCCOCCN(CC(O)=O)CC(O)=O)CC(O)=O	DEFVIWRASFVYLL-UHFFFAOYSA-N	ethylene glycol bis(beta-aminoethyl ether)-N,N,N',N'-tetraacetic acid	InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)	ethylene glycol-O,O'-bis(2-aminoethyl)-N,N,N',N'-tetraacetic acid	EGTA	Egtazic acid		chebi:46786	chebi:35742		wikipedia	EGTA_(chemical);	;beilstein	1717370;	;formula	C14H24N2O10;	;gmelin	234970;	;cas	67-42-5;	;pmid	11034152	18804143;	;reaxys	1717370
chebi:69056				(1S,3aR,3a1S,4S,6S,6aS,9aR)-1-isocyano-6-(2-isocyano-2-methylpropyl)-1,4-dimethyl-7-methylenedodecahydro-1H-phenalene		C22H32N2	OVPVEBDXXUVHDQ-FASAMWFTSA-N	324.50290	[H][C@@]12CC[C@](C)([N+]#[C-])[C@]3([H])CCC(=C)[C@@]([H])([C@@H](C[C@@H]1C)CC(C)(C)[N+]#[C-])[C@]23[H]	InChI=1S/C22H32N2/c1-14-8-9-18-20-17(10-11-22(18,5)24-7)15(2)12-16(19(14)20)13-21(3,4)23-6/h15-20H,1,8-13H2,2-5H3/t15-,16-,17+,18+,19-,20+,22-/m0/s1				pmid	21985105;	;formula	C22H32N2
chebi:105444				7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(4-morpholinylmethyl)-1-benzopyran-4-one		InChI=1S/C22H23NO6/c1-14-21(29-16-5-3-15(26-2)4-6-16)20(25)17-7-8-19(24)18(22(17)28-14)13-23-9-11-27-12-10-23/h3-8,24H,9-13H2,1-2H3	397.422	BSNGBVCGIHUQDV-UHFFFAOYSA-N	C22H23NO6	CC1=C(C(=O)C2=C(O1)C(=C(C=C2)O)CN3CCOCC3)OC4=CC=C(C=C4)OC				lincs	LSM-16807;	;formula	C22H23NO6
chebi:96260				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide		510.586	XYWPMUCHOREPKK-IECBHUPTSA-N	C26H34N6O5	InChI=1S/C26H34N6O5/c1-18-13-32(19(2)16-33)25(34)10-7-11-31-14-21(27-29-31)17-36-24(18)15-30(3)26(35)22-12-23(37-28-22)20-8-5-4-6-9-20/h4-6,8-9,12,14,18-19,24,33H,7,10-11,13,15-17H2,1-3H3/t18-,19-,24+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-7639;	;formula	C26H34N6O5
chebi:87435				11-cis-retinoate		299.42770	InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6-,12-11+,15-8+,16-14+	C20H27O2	(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate	C\\C(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C\\C(\\C)=C\\C([O-])=O	SHGAZHPCJJPHSC-JPXMXQIXSA-M	11-cis-retinoate		chebi:15036		formula	C20H27O2
chebi:121012				2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]thio]-N-(2-chlorophenyl)acetamide		C19H21ClN4O3S2	452.981	CCCCNS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)SCC(=O)NC3=CC=CC=C3Cl	InChI=1S/C19H21ClN4O3S2/c1-2-3-10-21-29(26,27)13-8-9-16-17(11-13)24-19(23-16)28-12-18(25)22-15-7-5-4-6-14(15)20/h4-9,11,21H,2-3,10,12H2,1H3,(H,22,25)(H,23,24)	MSOGYEHDULEQGN-UHFFFAOYSA-N				lincs	LSM-32455;	;formula	C19H21ClN4O3S2
chebi:13086				L-aspartate 4-semialdehyde		(2S)-2-amino-4-oxobutanoate	L-Aspartate 4-semialdehyde	InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/p-1/t3-/m0/s1	[H]C(=O)C[C@H](N)C([O-])=O	C4H6NO3	HOSWPDPVFBCLSY-VKHMYHEASA-M	116.09538	Aspartate beta-semialdehyde		chebi:33558		kegg	C00441;	;formula	C4H6NO3
chebi:48529				cob(I)inamide		C48H72CoN11O8	990.08782	[H][C@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)\\C(N1[Co])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O	cob(I)inamide	XQRJFEVDQXEIAX-JFYQDRLCSA-M	InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,60H,10-18,20-22H2,1-9H3,(H14,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+1/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1		chebi:23390		gmelin	472633;	;formula	C48H72CoN11O8
chebi:126352				L-tyrosine betaine		KDVBLCRQNNLSIV-NSHDSACASA-N	C12H17NO3	N,N,N-trimethyl-L-tyrosine	InChI=1S/C12H17NO3/c1-13(2,3)11(12(15)16)8-9-4-6-10(14)7-5-9/h4-7,11H,8H2,1-3H3,(H-,14,15,16)/t11-/m0/s1	L-N,N,N-trimethyltyrosine	C([C@H](CC1=CC=C(C=C1)O)[N+](C)(C)C)([O-])=O	(2S)-3-(4-hydroxyphenyl)-2-(trimethylazaniumyl)propanoate	223.269		chebi:90141		reaxys	3908856;	;formula	C12H17NO3
chebi:72061				phosphatidylserine 34:4(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	C40H69NO10P	754.9503	PS(34:4)	phosphatidylserine(34:4)	PS 34:4		chebi:57262		formula	C40H69NO10P
chebi:80929				Costatol		336.48100	SQYDBYIHOGYNDJ-PCKXRWOGSA-N	C10H14BrCl3O	InChI=1S/C10H14BrCl3O/c1-6(5-12)8(13)3-9(14)7(2)10(15)4-11/h5,8,10,15H,3-4H2,1-2H3/b6-5-,9-7+/t8-,10-/m1/s1	C\\C(=C\\Cl)[C@H](Cl)C\\C(Cl)=C(\\C)[C@H](O)CBr		chebi:30879		cas	63023-57-4;	;kegg	C17103;	;knapsack	C00010392;	;formula	C10H14BrCl3O
chebi:102424				1-[(4R,7S,8R)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C26H40N4O5/c1-16(2)27-26(33)28-20-10-11-22-21(12-20)25(32)29(5)14-23(34-6)17(3)13-30(18(4)15-35-22)24(31)19-8-7-9-19/h10-12,16-19,23H,7-9,13-15H2,1-6H3,(H2,27,28,33)/t17-,18+,23-/m0/s1	C26H40N4O5	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCC3	FNBLPFIHIJQMKK-IXFSTUDKSA-N	488.621		chebi:24995		lincs	LSM-13775;	;formula	C26H40N4O5
chebi:118399				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]urea		C19H28N4O5	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)N3CCCCC3	VMTZMCYUUHONMK-OAGGEKHMSA-N	InChI=1S/C19H28N4O5/c1-12-18(13(2)28-22-12)21-19(26)20-15-7-6-14(27-16(15)11-24)10-17(25)23-8-4-3-5-9-23/h6-7,14-16,24H,3-5,8-11H2,1-2H3,(H2,20,21,26)/t14-,15-,16+/m1/s1	392.450				lincs	LSM-29848;	;formula	C19H28N4O5
chebi:120379				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]-2-phenylacetamide		CLBFLRMDTNZFIM-KZNAEPCWSA-N	C1C[C@H]([C@H](O[C@H]1CC(=O)N2CCOCC2)CO)NC(=O)CC3=CC=CC=C3	C20H28N2O5	InChI=1S/C20H28N2O5/c23-14-18-17(21-19(24)12-15-4-2-1-3-5-15)7-6-16(27-18)13-20(25)22-8-10-26-11-9-22/h1-5,16-18,23H,6-14H2,(H,21,24)/t16-,17-,18-/m1/s1	376.447				lincs	LSM-31822;	;formula	C20H28N2O5
chebi:8244				Piquerol A		Piquerol A	InChI=1S/C10H14O2/c1-6(2)10-7(3)8(11)4-5-9(10)12/h4-5,8-12H,1,3H2,2H3/t8-,9+,10-/m0/s1	C10H14O2	NEMBFIOCFSUBLI-AEJSXWLSSA-N	CC(=C)[C@@H]1[C@H](O)C=C[C@H](O)C1=C	166.217				cas	32151-10-3;	;kegg	C09887;	;knapsack	C00003055;	;formula	C10H14O2
chebi:101703				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		InChI=1S/C27H39N3O6/c31-17-24-26-22(15-20(35-24)16-25(32)28-8-11-30-9-2-1-3-10-30)21-14-19(4-5-23(21)36-26)29-27(33)18-6-12-34-13-7-18/h4-5,14,18,20,22,24,26,31H,1-3,6-13,15-17H2,(H,28,32)(H,29,33)/t20-,22-,24+,26+/m1/s1	C27H39N3O6	XIMMKRXXDKAOMK-GUAAGHCTSA-N	501.616	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5				lincs	LSM-13066;	;formula	C27H39N3O6
chebi:2664				Amiodarone hydrochloride		Cordarone (TN)	C25H29I2NO3.HCl	Amiodarone hydrochloride				cas	19774-82-4;	;kegg	D00636;	;formula	C25H29I2NO3.HCl
chebi:52563				5,5':15',5''-terporphyrin		c1cc2cc3ccc([nH]3)c(-c3c4ccc(cc5ccc([nH]5)c(-c5c6ccc(cc7ccc(cc8ccc(cc9ccc5[nH]9)n8)[nH]7)n6)c5ccc(cc6ccc3[nH]6)n5)n4)c3ccc(cc4ccc(cc1n2)[nH]4)n3	20,10',20',10''-triporphyrin	5,5':15',5''-terporphine	927.02410	C60H38N12	KFVJBQGBBZTRQL-FFRXQIMTSA-N	InChI=1S/C60H38N12/c1-5-37-27-41-9-17-49(65-41)57(50-18-10-42(66-50)28-38-6-2-34(62-38)25-33(1)61-37)59-53-21-13-45(69-53)31-47-15-23-55(71-47)60(56-24-16-48(72-56)32-46-14-22-54(59)70-46)58-51-19-11-43(67-51)29-39-7-3-35(63-39)26-36-4-8-40(64-36)30-44-12-20-52(58)68-44/h1-32,61,63,66,68-69,72H/b33-25-,34-25-,35-26-,36-26-,37-27-,38-28-,39-29-,40-30-,41-27-,42-28-,43-29-,44-30-,45-31-,46-32-,47-31-,48-32-,57-49+,57-50+,58-51+,58-52+,59-53+,59-54+,60-55+,60-56+	5,5':15',5''-terporphyrin				formula	C60H38N12
chebi:78955				ascr#18		(10R)-10-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]undecanoic acid	10R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-undecanoic acid	AHRWSOYISAIFOZ-JRBZFYFNSA-N	InChI=1S/C17H32O6/c1-12(9-7-5-3-4-6-8-10-16(20)21)22-17-15(19)11-14(18)13(2)23-17/h12-15,17-19H,3-11H2,1-2H3,(H,20,21)/t12-,13+,14-,15-,17-/m1/s1	C17H32O6	CC(CCCCCCCCC(O)=O)OC1OC(C)C(O)CC1O	332.43240		chebi:25384		smid	ascr%2318%0D;	;pmid	23213209	19174521	22239548	22503501;	;formula	C17H32O6;	;reaxys	22233406
chebi:39334				zeta-cypermethrin		C22H19Cl2NO3		chebi:4042		formula	C22H19Cl2NO3
chebi:73030				(+)-maackiain		C16H12O5	284.26350	demethylpterocarpin	(6aS,12aS)-6a,12a-dihydro-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-3-ol	HUKSJTUUSUGIDC-BDJLRTHQSA-N	InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m1/s1	[H][C@]12COc3cc(O)ccc3[C@@]1([H])Oc1cc3OCOc3cc21		chebi:73029		kegg	C16229;	;knapsack	C00019173;	;metacyc	CPD-4462;	;formula	C16H12O5;	;reaxys	1595378
chebi:133606				1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)		C47H82O13P	KRTOMQDUKGRFDJ-ZAHDIIMDSA-M	C(=O)(OC[C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)[O-])OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)CCCCCCCCCCCCCCCCC	(2R)-2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy}-3-(octadecanoyloxy)propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	GPI(18:0/20:4)	1-stearoyl-2-arachidonoyl-GPI (18:0/20:4)	1-octadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-1D-myo-inositol(1-)	1-stearoyl-2-arachidonoyl-GPI	InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/p-1/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43-,44+,45-,46-,47-/m1/s1	886.122		chebi:74240	chebi:65055		formula	C47H82O13P
chebi:3433				carpaine		InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/t21-,22-,23+,24+,25-,26-/m0/s1	(1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione	C[C@@H]1N[C@H]2CC[C@@H]1OC(=O)CCCCCCC[C@@H]1CC[C@H](OC(=O)CCCCCCC2)[C@H](C)N1	C28H50N2O4	478.70760	(+)-carpaine	AMSCMASJCYVAIF-QCVMBYIASA-N		chebi:63944		wikipedia	Carpaine;	;kegg	C10135;	;hmdb	HMDB30272;	;formula	C28H50N2O4;	;cas	3463-92-1;	;pmid	22707832	5843214	15366832	734216	14535723;	;knapsack	C00002026;	;reaxys	59348
chebi:106960				4,4,4-trifluoro-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C33H46F3N3O5/c1-23-19-39(24(2)22-40)32(42)28-18-27(37-31(41)15-16-33(34,35)36)13-14-29(28)44-25(3)10-8-9-17-43-30(23)21-38(4)20-26-11-6-5-7-12-26/h5-7,11-14,18,23-25,30,40H,8-10,15-17,19-22H2,1-4H3,(H,37,41)/t23-,24-,25-,30+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	OMPYFAIFRLVIFJ-GBRARVNLSA-N	621.732	C33H46F3N3O5		chebi:24995		lincs	LSM-18314;	;formula	C33H46F3N3O5
chebi:15372		chebi:43063	chebi:9480	chebi:12074	chebi:15219	chebi:26902		5,6,7,8-tetrahydrobiopterin		BH4	CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2N1	241.24730	2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydropteridin-4(3H)-one	2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydoro-4(1H)-pteridinone	C9H15N5O3	5,6,7,8-TETRAHYDROBIOPTERIN	5,6,7,8-Tetrahydrobiopterin	FNKQXYHWGSIFBK-UHFFFAOYSA-N	InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)	5,6,7,8-tetrahydrobiopterin	Tetrahydrobiopterin				cas	17528-72-2;	;pdbechem	H4B;	;kegg	C00272;	;formula	C9H15N5O3;	;beilstein	544742;	;drugbank	DB00360
chebi:83366				2-sec-butyl-4,6-dinitrophenyl 3-methylbut-2-enoate		C15H18N2O6	2-(butan-2-yl)-4,6-dinitrophenyl 3-methylbut-2-enoate	InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3	CCC(C)c1cc(cc(c1OC(=O)C=C(C)C)[N+]([O-])=O)[N+]([O-])=O	ZRDUSMYWDRPZRM-UHFFFAOYSA-N	322.31320		chebi:51702		formula	C15H18N2O6
chebi:5109				Fluocinonide		Fluocinonide	C26H32F2O7	LIDEX (TN)				cas	356-12-7;	;kegg	D00325;	;formula	C26H32F2O7
chebi:79979				beta-D-Glucuronosyl-(1->4)-N-acetyl-alpha-D-glucosaminylproteoglycan		C14H22NO12	396.32400	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](CO)O[C@@H]1O[*]				kegg	C15573;	;formula	C14H22NO12
chebi:106753				4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C32H45F3N4O5/c1-22-18-39(23(2)21-40)31(42)27-17-26(37-30(41)10-13-32(33,34)35)8-9-28(27)44-24(3)7-5-6-16-43-29(22)20-38(4)19-25-11-14-36-15-12-25/h8-9,11-12,14-15,17,22-24,29,40H,5-7,10,13,16,18-21H2,1-4H3,(H,37,41)/t22-,23-,24-,29-/m1/s1	622.720	C32H45F3N4O5	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	CWMFJYTZROJEEY-RWJVBYDYSA-N		chebi:24995		lincs	LSM-18108;	;formula	C32H45F3N4O5
chebi:98085				LSM-9464		600.730	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4C#N)C5=CC=CC=C5N2C)[C@@H](C)CO	VOTKEIORIBNPMA-BOSRLCDASA-N	C33H36N4O5S	InChI=1S/C33H36N4O5S/c1-22-18-37(23(2)20-38)33(39)32-31(27-14-8-9-15-28(27)36(32)4)26-13-7-5-12-25(26)21-42-29(22)19-35(3)43(40,41)30-16-10-6-11-24(30)17-34/h5-16,22-23,29,38H,18-21H2,1-4H3/t22-,23-,29-/m0/s1		chebi:46867		lincs	LSM-9464;	;formula	C33H36N4O5S
chebi:91068				sphingomyelin 24:1		SM 24:1	562.411076	*[C@@H](O)[C@@H](NC(=O)*)COP(OCC[N+](C)(C)C)(=O)[O-]	sphingomyelin(24:1)	C29H59N2O6P	SM(24:1)		chebi:64583		formula	C29H59N2O6P
chebi:40096				adenosine 5'-(hexahydrogen pentaphosphate)		adenosine 5'-pentaphosphate	Pppppa	adenosine 5'-(hexahydrogen pentaphosphate)	InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1	5'-O-[(S)-hydroxy{[(R)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]adenosine	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O	667.14080	C10H18N5O19P5	WYJWVZZCMBUPSP-KQYNXXCUSA-N	ADENOSINE-5'-PENTAPHOSPHATE	5'-O-[hydroxy({hydroxy[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)oxy]phosphoryl}oxy)phosphoryl]adenosine		chebi:37096		pdbechem	5FA;	;formula	C10H18N5O19P5;	;cas	14535-90-1;	;reaxys	77306;	;pmid	12121577;	;metacyc	CPD-11561
chebi:44187				(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol		(3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL	InChI=1S/C10H17NO4S/c1-2-3-6-11-7-9(14)8(13)5(4-12)15-10(7)16-6/h5,7-10,12-14H,2-4H2,1H3/t5-,7-,8-,9-,10-/m1/s1	[H]OC([H])([H])[C@@]1([H])O[C@]2([H])SC(=N[C@]2([H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])[H]	(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol	C10H17NO4S	247.31232	QWOPEBCGKASVQP-QXOHVQIXSA-N				pdbechem	NB1;	;formula	C10H17NO4S
chebi:79605				3-Allyloxyestra-1,3,5(10),7-tetraene-16,17-dione dioxime		C[C@]12CC[C@H]3C(=CCc4cc(OCC=C)ccc34)[C@@H]1CC(=N/O)\\C2=N/O	LHJLDYOKYNLKHZ-UBPZBWGCSA-N	InChI=1S/C21H24N2O3/c1-3-10-26-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22-24)20(21)23-25/h3,5-7,11,16,18,24-25H,1,4,8-10,12H2,2H3/b22-19+,23-20+/t16-,18+,21+/m1/s1	C21H24N2O3	352.42690				kegg	C15086;	;formula	C21H24N2O3
chebi:122323				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		C1C[C@H]([C@H](O[C@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	C23H28N2O7S	476.545	InChI=1S/C23H28N2O7S/c26-13-22-19(25-23(27)17-6-9-20-21(12-17)31-15-30-20)8-7-18(32-22)10-11-24-33(28,29)14-16-4-2-1-3-5-16/h1-6,9,12,18-19,22,24,26H,7-8,10-11,13-15H2,(H,25,27)/t18-,19-,22-/m1/s1	PWRMKQUARCEQEU-WOIUINJBSA-N				lincs	LSM-33766;	;formula	C23H28N2O7S
chebi:77604				(R)-tosufloxacin tosylate hydrate		(3R)-1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium 4-methylbenzenesulfonate--water (1/1)	(R)-tosufloxacin monotosylate monohydrate	C26H25F3N4O7S	7-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid 4-methylbenzenesulfonate--water (1/1)	O.Cc1ccc(cc1)S([O-])(=O)=O.[NH3+][C@@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F	InChI=1S/C19H15F3N4O3.C7H8O3S.H2O/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25;1-6-2-4-7(5-3-6)11(8,9)10;/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29);2-5H,1H3,(H,8,9,10);1H2/t10-;;/m1../s1	SSULTCPIIYRGFQ-YQFADDPSSA-N	594.56000				formula	C26H25F3N4O7S
chebi:30853		chebi:24417	chebi:5507		glycyrrhetinic acid		MPDGHEJMBKOTSU-YKLVYJNSSA-N	18beta-glycyrrhetic acid	C30H46O4	Enoxolone	InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1	Glycyrrhetinic acid	3beta-hydroxy-11-oxoolean-12-en-30-oic acid	[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O	470.68380		chebi:35868	chebi:36130		wikipedia	Glycyrrhetinic_acid;	;cas	1449-05-4	471-53-4;	;pdbechem	CBW;	;kegg	D00156	C02283;	;formula	C30H46O4;	;beilstein	2229654;	;pmid	24386942	18771671	14411793	17166674;	;knapsack	C00003521;	;reaxys	2229654
chebi:130148				[(1S)-2-[(3-chlorophenyl)methyl]-7-methoxy-1'-methyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		LSSVJSWFNBODOJ-HXUWFJFHSA-N	C23H26ClN3O2	CN1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC(=CC=C5)Cl	InChI=1S/C23H26ClN3O2/c1-26-12-23(13-26)14-27(10-15-4-3-5-16(24)8-15)20(11-28)22-21(23)18-7-6-17(29-2)9-19(18)25-22/h3-9,20,25,28H,10-14H2,1-2H3/t20-/m1/s1	411.925				lincs	LSM-41698;	;formula	C23H26ClN3O2
chebi:129869				[(1S)-2-[(4-fluorophenyl)methyl]-7-methoxy-1',9-dimethyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		XUNOMHZPRKPJIF-HSZRJFAPSA-N	InChI=1S/C26H32FN3O2/c1-28-12-10-26(11-13-28)17-30(15-18-4-6-19(27)7-5-18)23(16-31)25-24(26)21-9-8-20(32-3)14-22(21)29(25)2/h4-9,14,23,31H,10-13,15-17H2,1-3H3/t23-/m1/s1	CN1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CC=C(C=C5)F	C26H32FN3O2	437.551				lincs	LSM-41420;	;formula	C26H32FN3O2
chebi:95228				4-methoxy-2-(4-methoxyphenyl)quinazoline		HDTCZZJVQAJTIX-UHFFFAOYSA-N	C16H14N2O2	COC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)OC	266.295	InChI=1S/C16H14N2O2/c1-19-12-9-7-11(8-10-12)15-17-14-6-4-3-5-13(14)16(18-15)20-2/h3-10H,1-2H3				lincs	LSM-6533;	;formula	C16H14N2O2
chebi:98495				1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S,3S)-3-methoxy-2-methyl-4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butyl]-3-[4-(trifluoromethyl)phenyl]urea		535.582	C22H32F3N5O5S	DUWNSMSZAPHBFZ-TXPKVOOTSA-N	C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@@H](CN(C)S(=O)(=O)C2=CN(C=N2)C)OC	InChI=1S/C22H32F3N5O5S/c1-15(19(35-5)11-29(4)36(33,34)20-12-28(3)14-26-20)10-30(16(2)13-31)21(32)27-18-8-6-17(7-9-18)22(23,24)25/h6-9,12,14-16,19,31H,10-11,13H2,1-5H3,(H,27,32)/t15-,16-,19+/m0/s1				lincs	LSM-9874;	;formula	C22H32F3N5O5S
chebi:35652				cevine		cevine	509.63220	InChI=1S/C27H43NO8/c1-14-4-7-18-22(3,31)26(34)17(12-28(18)11-14)24(33)13-25-16(23(24,32)10-20(26)30)6-5-15-21(25,2)9-8-19(29)27(15,35)36-25/h14-20,29-35H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19+,20-,21-,22+,23+,24+,25+,26-,27-/m0/s1	4,9-epoxycevane-3alpha,4beta,12,14,16beta,17,20-heptol	Cevin	C27H43NO8	4alpha,9-epoxycevane-3alpha,4beta,12,14,16beta,17,20-heptol	MZHXYVMEVBEFAL-CXZGUCMRSA-N	sabadinine	[H][C@@]12CC[C@H](C)CN1C[C@@]1([H])[C@]3(O)C[C@]45O[C@]6(O)[C@H](O)CC[C@@]4(C)[C@]6([H])CC[C@@]5([H])[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O				agr	IND21635026;	;formula	C27H43NO8;	;cas	124-98-1;	;beilstein	7232431	99116;	;pmid	14907720	14205484	13960158	7651981	14344690	14971887	13161888;	;reaxys	99116
chebi:12109				5-aminolevulinate		InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/p-1	130.12196	ZGXJTSGNIOSYLO-UHFFFAOYSA-M	NCC(=O)CCC([O-])=O	5-amino-4-oxopentanoate	C5H8NO3		chebi:35757		beilstein	3937762;	;formula	C5H8NO3
chebi:90723				6-trans-leukotriene B4(1-)		335.459	(5S,6E,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate	C20H31O4	6-trans-leukotriene B4	InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11+/t18-,19-/m1/s1	(5S,12R)-dihydroxy-(6E,8E,10E,14Z)-eicosatetraenoate	C([C@H](/C=C/C=C/C=C/[C@H](CCCC([O-])=O)O)O)/C=C\\CCCCC	(5S,12R)-dihydroxy-(6E,8E,10E,14Z)-icosatetraenoate	Delta(6)-trans-leukotriene B4(1-)	VNYSSYRCGWBHLG-UKNWISKWSA-M	(5S,6E,8E,10E,12R,14Z)-5,12-dihydroxyicosatetraenoate		chebi:59835	chebi:62942		formula	C20H31O4
chebi:111327				2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]-N-(3,5-dimethylphenyl)acetamide		C19H21N3O3	InChI=1S/C19H21N3O3/c1-12-5-13(2)7-16(6-12)21-18(23)10-22-14(3)8-15(11-25-4)17(9-20)19(22)24/h5-8H,10-11H2,1-4H3,(H,21,23)	FHESDQOCRGRNBE-UHFFFAOYSA-N	CC1=CC(=CC(=C1)NC(=O)CN2C(=CC(=C(C2=O)C#N)COC)C)C	339.389		chebi:13248		lincs	LSM-22783;	;formula	C19H21N3O3
chebi:113780				3-cyclohexyl-1-[[(2S,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		NUQLUNTVVQHOLK-XLNZFTOWSA-N	C26H42N4O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	474.637	InChI=1S/C26H42N4O4/c1-18-15-30(19(2)17-31)25(32)14-20-13-22(28(3)4)11-12-23(20)34-24(18)16-29(5)26(33)27-21-9-7-6-8-10-21/h11-13,18-19,21,24,31H,6-10,14-17H2,1-5H3,(H,27,33)/t18-,19+,24+/m0/s1		chebi:23665		lincs	LSM-25212;	;formula	C26H42N4O4
chebi:120395				N-(2-acetylphenyl)-2-(2-oxo-1-quinoxalinyl)acetamide		CC(=O)C1=CC=CC=C1NC(=O)CN2C3=CC=CC=C3N=CC2=O	321.331	C18H15N3O3	UCTDQEXXVKXCRS-UHFFFAOYSA-N	InChI=1S/C18H15N3O3/c1-12(22)13-6-2-3-7-14(13)20-17(23)11-21-16-9-5-4-8-15(16)19-10-18(21)24/h2-10H,11H2,1H3,(H,20,23)		chebi:76224		lincs	LSM-31838;	;formula	C18H15N3O3
chebi:30216				alpha-particle		[4He++]	alpha	helium-4(2+)	InChI=1S/He/q+2/i1+0	alpha-particle	LBDSXVIYZYSRII-IGMARMGPSA-N	(4)He(2+)	He	4.00260		chebi:33316		gmelin	53474;	;formula	He
chebi:33446				orthoperiodate(1-)		H4IO6(-)	H4IO6	226.93263	InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-1	tetrahydroxidodioxidoiodate(1-)	TWLXDPFBEPBAQB-UHFFFAOYSA-M	tetrahydrogen orthoperiodate	[IO2(OH)4](-)	OI(O)(O)(O)([O-])=O				gmelin	240144;	;formula	H4IO6
chebi:88412				2,4-Dimethyl-2-pentene		CC(C)C=C(C)C	98.186	VVCFYASOGFVJFN-UHFFFAOYSA-N	InChI=1S/C7H14/c1-6(2)5-7(3)4/h5-6H,1-4H3	2,4-dimethylpent-2-ene	C7H14				hmdb	HMDB61895;	;pmid	3391743	17002399	24471102	24421258	11495431	12553834	20812708	21386193	15739908;	;formula	C7H14
chebi:125818				2-[(3S,6aR,8R,10aR)-1-[(3,4-dichlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide		445.381	InChI=1S/C21H30Cl2N2O4/c1-2-7-24-21(27)9-16-4-6-19-20(29-16)13-28-12-15(26)11-25(19)10-14-3-5-17(22)18(23)8-14/h3,5,8,15-16,19-20,26H,2,4,6-7,9-13H2,1H3,(H,24,27)/t15-,16+,19+,20-/m0/s1	CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2CC3=CC(=C(C=C3)Cl)Cl)O	C21H30Cl2N2O4	IQIGJWNUIWVINT-FIYPYCPBSA-N		chebi:23697		lincs	LSM-37386;	;formula	C21H30Cl2N2O4
chebi:125919				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		KOLIFEMIJDNSLG-WYEJZRMESA-N	537.612	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO	InChI=1S/C27H35N7O5/c1-18-12-34(19(2)16-35)27(37)23-11-21(29-26(36)15-33-17-28-30-31-33)7-10-24(23)39-25(18)14-32(3)13-20-5-8-22(38-4)9-6-20/h5-11,17-19,25,35H,12-16H2,1-4H3,(H,29,36)/t18-,19+,25+/m1/s1	C27H35N7O5				lincs	LSM-37486;	;formula	C27H35N7O5
chebi:113622				3-cyclohexyl-1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[[(4-methoxyanilino)-oxomethyl]amino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		581.704	RJROVUFZJIAJHT-CJYOKPGZSA-N	InChI=1S/C31H43N5O6/c1-20-17-36(21(2)19-37)29(38)26-16-24(33-30(39)32-23-10-13-25(41-4)14-11-23)12-15-27(26)42-28(20)18-35(3)31(40)34-22-8-6-5-7-9-22/h10-16,20-22,28,37H,5-9,17-19H2,1-4H3,(H,34,40)(H2,32,33,39)/t20-,21-,28+/m1/s1	C31H43N5O6	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO				lincs	LSM-25054;	;formula	C31H43N5O6
chebi:110265				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		JUGVVXKOEIJUBH-FKUFEVMFSA-N	InChI=1S/C27H32N2O5/c1-16(18-5-3-2-4-6-18)28-26(32)14-20-13-22-21-12-19(29-25(31)11-17-7-8-17)9-10-23(21)34-27(22)24(15-30)33-20/h2-6,9-10,12,16-17,20,22,24,27,30H,7-8,11,13-15H2,1H3,(H,28,32)(H,29,31)/t16-,20+,22-,24+,27+/m0/s1	464.554	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	C27H32N2O5				lincs	LSM-21714;	;formula	C27H32N2O5
chebi:105263				4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonylthiazole		C20H19ClN2O4S3	XWBNXNPYMCYTKF-UHFFFAOYSA-N	483.028	InChI=1S/C20H19ClN2O4S3/c1-2-29(24,25)20-22-18(30(26,27)17-9-7-16(21)8-10-17)19(28-20)23-12-11-14-5-3-4-6-15(14)13-23/h3-10H,2,11-13H2,1H3	CCS(=O)(=O)C1=NC(=C(S1)N2CCC3=CC=CC=C3C2)S(=O)(=O)C4=CC=C(C=C4)Cl				lincs	LSM-16626;	;formula	C20H19ClN2O4S3
chebi:125394				LSM-36879		C16H14IN	347.194	InChI=1S/C16H14IN/c1-16-13-5-3-2-4-10(13)8-15(18-16)12-7-6-11(17)9-14(12)16/h2-7,9,15,18H,8H2,1H3/t15?,16-/m0/s1	OIXIOLPQZWIEAK-LYKKTTPLSA-N	C[C@@]12C3=CC=CC=C3CC(N1)C4=C2C=C(C=C4)I				lincs	LSM-36879;	;formula	C16H14IN
chebi:68516				dTDP-4-amino-4,6-dideoxy-alpha-D-galactose		InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1N	dTDP-4-amino-4,6-dideoxy-D-galactose	C16H27N3O14P2	547.34480	UIVJXHWSIFBBCY-FQLHZTMTSA-N	thymidine 5'-[3-(4-amino-4,6-dideoxy-alpha-D-galactopyranosyl) dihydrogen diphosphate]		chebi:15972		kegg	C04346;	;metacyc	CPD-472;	;formula	C16H27N3O14P2;	;pmid	17905981
chebi:9510				Thalicoside A		C[C@H]([C@@H](O)CC=C(C)C)[C@H]1[C@@H](O)C[C@@]2(C)[C@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]4(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C42H70O14	DWONHNNHWHSAHV-JJMLNUPDSA-N	Thalicoside A	798.998	InChI=1S/C42H70O14/c1-20(2)7-8-22(45)21(3)29-23(46)15-40(6)27-10-9-26-38(4,19-53-36-34(51)32(49)30(47)24(16-43)54-36)28(56-37-35(52)33(50)31(48)25(17-44)55-37)11-12-41(26)18-42(27,41)14-13-39(29,40)5/h7,21-37,43-52H,8-19H2,1-6H3/t21-,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40+,41-,42+/m1/s1				cas	93208-45-8;	;kegg	C08985;	;knapsack	C00003555;	;formula	C42H70O14
chebi:28376		chebi:2163	chebi:20690		6-acetamido-2-oxohexanoic acid		CC(=O)NCCCCC(=O)C(O)=O	2-Oxo-6-acetamidocaproic acid	C8H13NO4	NGCXIFFZXAZRAF-UHFFFAOYSA-N	6-(acetylamino)-2-oxohexanoic acid	2-Keto-6-acetamidocaproic acid	2-Keto-6-acetamidohexanoic acid	187.19310	InChI=1S/C8H13NO4/c1-6(10)9-5-3-2-4-7(11)8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)	6-Acetamido-2-oxohexanoic acid		chebi:35910	chebi:22160		cas	59403-50-8;	;kegg	C05548;	;hmdb	HMDB12150;	;metacyc	2-KETO-6-ACETAMIDOCAPROATE;	;formula	C8H13NO4
chebi:30519				octafluorotungstate(3-)		F8W	F[W-3](F)(F)(F)(F)(F)(F)F	[WF8](3-)	InChI=1S/8FH.W/h8*1H;/q;;;;;;;;+5/p-8	LLGVUVOLLAQSAC-UHFFFAOYSA-F	octafluoridotungstate(V)	335.82723	octafluoridotungstate(3-)				gmelin	1570989;	;molbase	624;	;formula	F8W
chebi:34207				2,2'-Bisphenol F		InChI=1S/C13H12O2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,14-15H,9H2	Oc1ccccc1Cc1ccccc1O	Bis(2-hydroxyphenyl)methane	C13H12O2	MQCPOLNSJCWPGT-UHFFFAOYSA-N	2,2'-Bisphenol F	200.234				cas	2467-02-9;	;kegg	C14747;	;formula	C13H12O2
chebi:6542				Lotaustralin		WEWBWVMTOYUPHH-QHAQEBJBSA-N	Lotaustralin	CC[C@@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N	C11H19NO6	261.272	InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11-/m1/s1		chebi:23436		cas	534-67-8;	;kegg	C08334;	;knapsack	C00001448;	;formula	C11H19NO6
chebi:127838				1-cyclohexyl-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		InChI=1S/C36H46N4O5/c1-25-21-40(26(2)24-41)35(42)31-15-10-16-32(38-36(43)37-28-11-6-4-7-12-28)34(31)45-33(25)23-39(3)22-27-17-19-30(20-18-27)44-29-13-8-5-9-14-29/h5,8-10,13-20,25-26,28,33,41H,4,6-7,11-12,21-24H2,1-3H3,(H2,37,38,43)/t25-,26-,33+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	614.776	ANNRRBNONSWPEH-RROHFTNDSA-N	C36H46N4O5		chebi:35618		lincs	LSM-39394;	;formula	C36H46N4O5
chebi:30184				tetraphenyllead		C24H20Pb	InChI=1S/4C6H5.Pb/c4*1-2-4-6-5-3-1;/h4*1-5H;	tetraphenylplumbane	c1ccc(cc1)[Pb](c1ccccc1)(c1ccccc1)c1ccccc1	515.61560	PbPh4	tetraphenyllead	WBJSMHDYLOJVKC-UHFFFAOYSA-N				cas	595-89-1;	;formula	C24H20Pb
chebi:102847				LSM-14193		HIWUQZOVKTUVHW-UETOGOEVSA-N	C33H37FN4O4	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C33H37FN4O4/c1-21-17-38(22(2)19-39)32(40)31-30(27-11-7-8-12-28(27)37(31)4)26-10-6-5-9-23(26)20-42-29(21)18-36(3)33(41)35-25-15-13-24(34)14-16-25/h5-16,21-22,29,39H,17-20H2,1-4H3,(H,35,41)/t21-,22+,29-/m1/s1	572.671		chebi:46867		lincs	LSM-14193;	;formula	C33H37FN4O4
chebi:27793		chebi:22835	chebi:10356		beta-carotene 5,6-epoxide		5,6-epoxy-beta,beta-carotene	beta-Carotene 5,6-epoxide	C40H56O	5,6-epoxy-5,6-dihydro-beta,beta-carotene	RVCRIPILOFSMFG-WWSVUWEKSA-N	InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+	552.87204	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C23OC2(C)CCCC3(C)C)C(C)(C)CCC1		chebi:23043		beilstein	65717;	;kegg	C08587;	;formula	C40H56O;	;lipid_maps_instance	LMPR01070267;	;cas	1923-89-3;	;reaxys	65717;	;knapsack	C00003767;	;pmid	21491816	21698314
chebi:112566				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		430.545	InChI=1S/C22H34N6O3/c1-17-12-27(18(2)15-29)22(30)7-5-9-28-20(11-24-25-28)16-31-21(17)14-26(3)13-19-6-4-8-23-10-19/h4,6,8,10-11,17-18,21,29H,5,7,9,12-16H2,1-3H3/t17-,18+,21+/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CN=CC=C3)[C@H](C)CO	C22H34N6O3	BVMGYWBUQYFDAA-WAOWUJCRSA-N		chebi:24995		lincs	LSM-23976;	;formula	C22H34N6O3
chebi:33409				methylarsonate(1-)		C[As](O)([O-])=O	InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/p-1	MeAsO2(OH)(-)	methylarsonate	[As(CH3)O2(OH)](-)	138.96226	CH4AsO3	QYPPRTNMGCREIM-UHFFFAOYSA-M	hydrogen methylarsonate				formula	CH4AsO3
chebi:115817				1-(4-fluorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		IDXVVRWJPVHXLQ-DMPWYTOCSA-N	C24H31FN4O4	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C	458.527	InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-11-19(28-24(31)27-18-7-5-17(25)6-8-18)9-10-20(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22-/m0/s1		chebi:24995		lincs	LSM-27274;	;formula	C24H31FN4O4
chebi:62678				alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GalpNAc		6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose	alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-D-GalNAc	(Gal)2 (GalNAc)1 (LFuc)1	alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-D-GalpNAc	Galalpha1-3(Fucalpha1-2)Galbeta1-3GalNAc	InChI=1S/C26H45NO20/c1-6-12(32)16(36)18(38)24(41-6)47-22-21(46-25-19(39)17(37)13(33)8(3-28)43-25)15(35)10(5-30)44-26(22)45-20-11(27-7(2)31)23(40)42-9(4-29)14(20)34/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15-,16+,17-,18-,19+,20+,21-,22+,23?,24-,25+,26-/m0/s1	C26H45NO20	alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine	alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-D-GalNAc	alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	691.63020	UTKJZGYXPDLBQS-MEBMDPDWSA-N				kegg	G00912;	;formula	C26H45NO20
chebi:116673				5-bromo-2-furancarboxylic acid (3-benzamidophenyl) ester		C18H12BrNO4	USRVFRIBEXPUAU-UHFFFAOYSA-N	386.196	C1=CC=C(C=C1)C(=O)NC2=CC(=CC=C2)OC(=O)C3=CC=C(O3)Br	InChI=1S/C18H12BrNO4/c19-16-10-9-15(24-16)18(22)23-14-8-4-7-13(11-14)20-17(21)12-5-2-1-3-6-12/h1-11H,(H,20,21)		chebi:22702		lincs	LSM-28128;	;formula	C18H12BrNO4
chebi:31588				Fabesetron		Fabesetron	C18H19N3O				cas	129300-27-2;	;kegg	D01838;	;formula	C18H19N3O
chebi:78647				N-hexadecanoylsphinganine-1-phosphocholine		N-hexadecanoyldihydroceramide-1-phosphocholine	palmitoyl dihydrosphingomyelin (d18:0/16:0)	(2S,3R)-3-hydroxy-2-(palmitoylamino)octadecyl 2-(trimethylazaniumyl)ethyl phosphate	palmitoyl dihydrosphingomyelin	N-(hexadecanoyl)-sphinganine-1-phosphocholine	N-hexadecanoyl-sphinganine-1-phosphocholine	705.04400	C39H81N2O6P	InChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/t37-,38+/m0/s1	{[(2S,3R)-2-hexadecanamido-3-hydroxyoctadecyl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid	SM(18:0/16:0)	SM(d18:0/16:0)	C16 dihydrosphingomyelin	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC	N-palmitoylsphinganine-1-phosphocholine	QHZIGNLCLJPLCU-QPPIDDCLSA-N	N-palmitoyldihydroceramide-1-phosphocholine	(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl 2-(trimethylazaniumyl)ethyl phosphate	Sphingomyelin (d18:0/16:0)		chebi:72513	chebi:67090		hmdb	HMDB10168;	;reaxys	6796346;	;pmid	24023812	19454763	20671299;	;formula	C39H81N2O6P;	;lipid_maps_instance	LMSP03010004
chebi:86400				levodione		(-)-(6R)-2,2,6-trimethyl-1,4-cyclohexandione	(6R)-2,2,6-trimethyl-1,4-cyclohexanedione	InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3/t6-/m1/s1	HVHHZSFNAYSPSA-ZCFIWIBFSA-N	(R)-2,2,6-trimethyl-1,4-cyclohexanedione	154.20630	C9H14O2	C[C@@H]1CC(=O)CC(C)(C)C1=O		chebi:23482		pmid	12621044;	;formula	C9H14O2;	;reaxys	2613337
chebi:25482				naphthoate		naphthalenecarboxylate	C11H7O2		chebi:35757		formula	C11H7O2
chebi:65912				FR191512		C38H38O16	InChI=1S/C38H38O16/c1-16-5-23(39)12-27(43)31(16)36(49)52-18(3)7-21-10-25(41)14-29(45)33(21)38(51)54-19(4)8-22-11-26(42)15-30(46)34(22)37(50)53-17(2)6-20-9-24(40)13-28(44)32(20)35(47)48/h5,9-15,17-19,39-46H,6-8H2,1-4H3,(H,47,48)	CC(Cc1cc(O)cc(O)c1C(O)=O)OC(=O)c1c(O)cc(O)cc1CC(C)OC(=O)c1c(O)cc(O)cc1CC(C)OC(=O)c1c(C)cc(O)cc1O	2-{2-[(2-{2-[(2-{2-[(2,4-dihydroxy-6-methylbenzoyl)oxy]propyl}-4,6-dihydroxybenzoyl)oxy]propyl}-4,6-dihydroxybenzoyl)oxy]propyl}-4,6-dihydroxybenzoic acid	750.69870	HCXQIVLHUHTXGC-UHFFFAOYSA-N		chebi:36054		pmid	11217797	11217798;	;formula	C38H38O16;	;reaxys	8750768
chebi:121820				2-[[5-(4-fluorophenyl)-1-methyl-2-imidazolyl]thio]-1-(1-piperidinyl)ethanone		YKUHIMLLSZRAJY-UHFFFAOYSA-N	InChI=1S/C17H20FN3OS/c1-20-15(13-5-7-14(18)8-6-13)11-19-17(20)23-12-16(22)21-9-3-2-4-10-21/h5-8,11H,2-4,9-10,12H2,1H3	C17H20FN3OS	333.425	CN1C(=CN=C1SCC(=O)N2CCCCC2)C3=CC=C(C=C3)F				lincs	LSM-33263;	;formula	C17H20FN3OS
chebi:87210				semicarbazone		[*]\\C([*])=N\\N([*])C(=O)N([*])[*]	semicarbazones	C2N3OR5				wikipedia	Semicarbazone;	;formula	C2N3OR5
chebi:49061				2,3,4-trihydroxybutanoate		2,3,4-trihydroxybutanoate		chebi:33762		
chebi:91738				LSM-1606		InChI=1S/C17H21NO5/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+,18?/m1/s1	GSYQNAMOFFWAPF-IILNCVEESA-N	319.353	C17H21NO5	C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)[O-]		chebi:61355		lincs	LSM-1606;	;formula	C17H21NO5
chebi:117762				N-[(3S,9S,10R)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		LKIIRWUIYHEPDR-XDMKPEOCSA-N	C35H50N4O6	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h13-18,20,24-26,28,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26+,32-/m1/s1	622.796		chebi:24995		lincs	LSM-29211;	;formula	C35H50N4O6
chebi:87470				benzo scarlet 4BNS(3-)		869.83400	4-hydroxy-7-[({5-hydroxy-6-[(3-methoxyphenyl)diazenyl]-7-sulfonatonaphthalen-2-yl}carbamoyl)amino]-3-[(6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate	InChI=1S/C38H28N6O13S3/c1-57-28-4-2-3-26(19-28)41-43-34-32(59(51,52)53)17-22-14-24(8-11-30(22)36(34)45)39-38(47)40-25-9-12-31-23(15-25)18-33(60(54,55)56)35(37(31)46)44-42-27-7-5-21-16-29(58(48,49)50)10-6-20(21)13-27/h2-19,45-46H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/p-3	C38H25N6O13S3	benzo scarlet 4BNS trianion	COc1cccc(c1)N=Nc1c(O)c2ccc(NC(=O)Nc3ccc4c(O)c(N=Nc5ccc6cc(ccc6c5)S([O-])(=O)=O)c(cc4c3)S([O-])(=O)=O)cc2cc1S([O-])(=O)=O	benzo scarlet 4BNS anion	LKEXMQMWPUWGCE-UHFFFAOYSA-K		chebi:33554		formula	C38H25N6O13S3
chebi:130144				(1S)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-[2-(4-morpholinyl)-1-oxoethyl]-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)CN5CCOCC5)C(=O)NC6=CC=C(C=C6)F)CO	InChI=1S/C29H34FN5O5/c1-32-23-13-21(39-2)7-8-22(23)26-27(32)24(15-36)35(28(38)31-20-5-3-19(30)4-6-20)18-29(26)16-34(17-29)25(37)14-33-9-11-40-12-10-33/h3-8,13,24,36H,9-12,14-18H2,1-2H3,(H,31,38)/t24-/m1/s1	551.610	MQKDKSGZCVNGPN-XMMPIXPASA-N	C29H34FN5O5				lincs	LSM-41694;	;formula	C29H34FN5O5
chebi:72815				13-oxo-9E,11E-ODE		294.42900	JHXAZBBVQSRKJR-KDFHGORWSA-N	13-OxoODE	(9E,11E)-13-oxooctadeca-9,11-dienoic acid	C18H30O3	CCCCCC(=O)\\C=C\\C=C\\CCCCCCCC(O)=O	InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+		chebi:51689	chebi:59644		reaxys	7688957;	;formula	C18H30O3;	;lipid_maps_instance	LMFA02000252
chebi:100768				2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)O	InChI=1S/C16H21NO5/c1-17(2)9-3-4-13-11(5-9)12-6-10(7-15(19)20)21-14(8-18)16(12)22-13/h3-5,10,12,14,16,18H,6-8H2,1-2H3,(H,19,20)/t10-,12+,14-,16-/m1/s1	MUGALHVVQCOZES-HTWGDNNSSA-N	C16H21NO5	307.342				lincs	LSM-12142;	;formula	C16H21NO5
chebi:70154				(3R)-Dunnione, (rel)-		rel-(2R)-2,3,3-trimethyl-2H-benzo[g][1]benzofuran-4,5-dione	InChI=1S/C15H14O3/c1-8-15(2,3)11-13(17)12(16)9-6-4-5-7-10(9)14(11)18-8/h4-8H,1-3H3/t8-/m1/s1	WGENOABUKBFVAA-MRVPVSSYSA-N	C15H14O3	242.26990	C[C@H]1OC2=C(C(=O)C(=O)c3ccccc23)C1(C)C				pmid	21174407;	;formula	C15H14O3
chebi:119295				LSM-30744		InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-38-29(21)18-31(3)39(35,36)25-15-13-24(37-4)14-16-25/h5-16,21-22,29,33H,17-20H2,1-4H3/t21-,22+,29-/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO	C30H36N2O6S	UOSMRAYIPQIEAB-UETOGOEVSA-N	552.684		chebi:35358		lincs	LSM-30744;	;formula	C30H36N2O6S
chebi:124771				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		DCRGCXQGWLPIKW-CJYOKPGZSA-N	InChI=1S/C31H37N5O6/c1-20-17-36(21(2)19-37)29(38)16-23-15-25(33-30(39)22-11-13-32-14-12-22)7-10-27(23)42-28(20)18-35(3)31(40)34-24-5-8-26(41-4)9-6-24/h5-15,20-21,28,37H,16-19H2,1-4H3,(H,33,39)(H,34,40)/t20-,21-,28+/m1/s1	C31H37N5O6	575.657	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO				lincs	LSM-36213;	;formula	C31H37N5O6
chebi:126400				(6R,7S,8R)-8-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-7-[4-(3-pyridinyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C1COCCC1C(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CN=CC=C5	WGGOFDUSRSVELN-FUDKSRODSA-N	InChI=1S/C24H27N3O4/c28-15-21-23(17-5-3-16(4-6-17)19-2-1-9-25-12-19)20-13-26(14-22(29)27(20)21)24(30)18-7-10-31-11-8-18/h1-6,9,12,18,20-21,23,28H,7-8,10-11,13-15H2/t20-,21-,23-/m0/s1	C24H27N3O4	421.490				lincs	LSM-37965;	;formula	C24H27N3O4
chebi:81484				Isoscopoletin		InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3	192.16810	COc1cc2oc(=O)ccc2cc1O	C10H8O4	SYTYLPHCLSSCOJ-UHFFFAOYSA-N				cas	776-86-3;	;kegg	C18079;	;formula	C10H8O4
chebi:73370				iodocyanopindolol		413.25340	JBLUMBNIBNHRSO-UHFFFAOYSA-N	InChI=1S/C16H20IN3O2/c1-16(2,3)19-8-10(21)9-22-13-6-4-5-11-14(13)15(17)12(7-18)20-11/h4-6,10,19-21H,8-9H2,1-3H3	C16H20IN3O2	4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-iodo-1-indole-2-carbonitrile	CC(C)(C)NCC(O)COc1cccc2[nH]c(C#N)c(I)c12	4-(2-Hydroxy-3-(tert-butylamino)propoxy)-3-iodo-1H-indole-2-carbonitrile		chebi:35618	chebi:35681	chebi:18379		wikipedia	Iodocyanopindolol;	;cas	80180-26-3;	;reaxys	8716017;	;formula	C16H20IN3O2;	;pmid	21734891	23597562	20601048
chebi:22492				amino aldehyde				chebi:17478		pmid	17105264
chebi:120700				1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)urea		JEPPSPJZVSRPFU-UHFFFAOYSA-N	C14H11FN2O3	InChI=1S/C14H11FN2O3/c15-9-1-3-10(4-2-9)16-14(18)17-11-5-6-12-13(7-11)20-8-19-12/h1-7H,8H2,(H2,16,17,18)	274.248	C1OC2=C(O1)C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F				lincs	LSM-32142;	;formula	C14H11FN2O3
chebi:70346				Hirsutalin G, (rel)-		(1R,2R,6R,7R,8R,9R,10S)-9-Hydroxy-6-[(2R)-1-hydroxy-2-propanyl]-3,9,13-trimethyl-15-oxatricyclo[6.6.1.0(2,7)]pentadeca-3,12-dien-10-yl acetate	[H][C@]12C\\C(C)=C\\C[C@H](OC(C)=O)[C@@](C)(O)[C@]([H])(O1)[C@]1([H])[C@]([H])(CC=C(C)[C@]21[H])[C@@H](C)CO	RNVBRXFRQSSZBZ-QAEVAGBDSA-N	InChI=1S/C22H34O5/c1-12-6-9-18(26-15(4)24)22(5,25)21-20-16(14(3)11-23)8-7-13(2)19(20)17(10-12)27-21/h6-7,14,16-21,23,25H,8-11H2,1-5H3/b12-6+/t14-,16+,17+,18-,19+,20+,21+,22+/m0/s1	378.50240	C22H34O5				chemspider	27026738;	;pmid	20979397;	;formula	C22H34O5
chebi:75389				1,4-diamino-2,3-dicyano-1,4-bis(phenylthio)butadiene		C18H14N4S2	BDLRGKKVJJEYLC-YTEMWHBBSA-N	N\\C(Sc1ccccc1)=C(C#N)/C(C#N)=C(\\N)Sc1ccccc1	U0125	(2Z,3Z)-bis[amino(phenylsulfanyl)methylidene]butanedinitrile	350.46100	InChI=1S/C18H14N4S2/c19-11-15(17(21)23-13-7-3-1-4-8-13)16(12-20)18(22)24-14-9-5-2-6-10-14/h1-10H,21-22H2/b17-15+,18-16+		chebi:35683	chebi:47989	chebi:51308		pmid	12694865	12121979;	;formula	C18H14N4S2;	;reaxys	8073563
chebi:70471				citrusoside C		652.64030	InChI=1S/C31H40O15/c1-15(2)43-29-27(37)26(36)25(35)20(45-29)13-41-23(33)11-31(5,39)12-24(34)46-21(30(3,4)38)14-42-28-16-6-7-22(32)44-19(16)10-18-17(28)8-9-40-18/h6-10,15,20-21,25-27,29,35-39H,11-14H2,1-5H3/t20-,21-,25-,26+,27-,29-,31?/m1/s1	XBERMWCBCNLULE-ZAVTUZFISA-N	C31H40O15	CC(C)O[C@@H]1O[C@H](COC(=O)CC(C)(O)CC(=O)O[C@H](COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O)[C@@H](O)[C@H](O)[C@H]1O				pmid	20964319;	;formula	C31H40O15
chebi:28147		chebi:7360	chebi:21804	chebi:12627		N(2')-acetylgentamycin C1a		RLGSXXMFPPOROB-JOYMZIHVSA-N	N(2')-acetylgentamycin C1a	N2'-Acetylgentamicin C1a	CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2NC(C)=O)[C@@H]1O	C21H41N5O8	491.57914	InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1	(1R,2S,3S,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2-acetamido-6-amino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside				kegg	C03524;	;formula	C21H41N5O8
chebi:109629				2-[[(3,5-dimethoxyphenyl)-oxomethyl]amino]-4,5-dimethoxybenzoic acid methyl ester		C19H21NO7	375.373	PHDLCFJTWAUHTC-UHFFFAOYSA-N	COC1=CC(=CC(=C1)C(=O)NC2=CC(=C(C=C2C(=O)OC)OC)OC)OC	InChI=1S/C19H21NO7/c1-23-12-6-11(7-13(8-12)24-2)18(21)20-15-10-17(26-4)16(25-3)9-14(15)19(22)27-5/h6-10H,1-5H3,(H,20,21)		chebi:22702		lincs	LSM-21057;	;formula	C19H21NO7
chebi:130832				(6S,7R,8R)-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		447.527	CC(C)NC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC	JIIQCTZKSPLLJR-GIFXNVAJSA-N	C26H29N3O4	InChI=1S/C26H29N3O4/c1-17(2)27-26(32)28-14-22-25(23(16-30)29(22)24(31)15-28)20-10-6-18(7-11-20)4-5-19-8-12-21(33-3)13-9-19/h6-13,17,22-23,25,30H,14-16H2,1-3H3,(H,27,32)/t22-,23+,25-/m1/s1				lincs	LSM-42381;	;formula	C26H29N3O4
chebi:363227				6alpha,20xi-murideoxycholic acid		3alpha,6alpha-dihydroxy-5beta,20xi-cholan-24-oic acid	392.57200	[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)CCC(O)=O	DGABKXLVXPYZII-LJESHCOTSA-N	C24H40O4	InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1		chebi:36835		formula	C24H40O4
chebi:119872				1-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea		C1=CC(=CC(=C1)F)NC(=O)N(CC2=CC=C(C=C2)Cl)CC(C(F)(F)F)O	C17H15ClF4N2O2	InChI=1S/C17H15ClF4N2O2/c18-12-6-4-11(5-7-12)9-24(10-15(25)17(20,21)22)16(26)23-14-3-1-2-13(19)8-14/h1-8,15,25H,9-10H2,(H,23,26)	OXCANWVRLOKZDW-UHFFFAOYSA-N	390.760				lincs	LSM-31316;	;formula	C17H15ClF4N2O2
chebi:129348				N-[(3R,9R,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		InChI=1S/C34H52N4O7S/c1-25-22-38(26(2)24-39)34(41)30-21-28(35-33(40)16-12-19-36(4)5)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-37(6)46(42,43)29-14-8-7-9-15-29/h7-9,14-15,17-18,21,25-27,32,39H,10-13,16,19-20,22-24H2,1-6H3,(H,35,40)/t25-,26+,27-,32+/m1/s1	660.867	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3	XJDNFUDAKLJUOC-NIWNGRQCSA-N	C34H52N4O7S		chebi:24995		lincs	LSM-40899;	;formula	C34H52N4O7S
chebi:11946				4-(trimethylammonio)but-2-enoate		GUYHPGUANSLONG-UHFFFAOYSA-N	[H]C(C[N+](C)(C)C)=CC([O-])=O	C7H13NO2	4-(trimethylammonio)but-2-enoate	143.18366	InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3				beilstein	3904235;	;formula	C7H13NO2
chebi:86939				s perillic acid		C10H14O2	CDSMSBUVCWHORP-MRVPVSSYSA-N	166.099379688	(4S)-4-isopropenylcyclohexene-1-carboxylic acid	InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m1/s1	OC(=O)C=1CC[C@@H](CC1)C(C)=C	(4S)-4-isopropenyl-1-cyclohexenecarboxylic acid	(4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylic acid				formula	C10H14O2
chebi:79423				1-Methyl-6-(1,2,3,4-tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone		InChI=1S/C17H19NO2/c1-18-16(4-3-5-17(18)19)14-7-6-13-11-15(20-2)9-8-12(13)10-14/h3-5,8-9,11,14H,6-7,10H2,1-2H3	269.33830	COc1ccc2CC(CCc2c1)c1cccc(=O)n1C	ACFSRZSOLKNILS-UHFFFAOYSA-N	C17H19NO2				kegg	C14896;	;formula	C17H19NO2
chebi:71158				2,4-dihydroxybenzenesulfonic acid		Oc1ccc(c(O)c1)S(O)(=O)=O	GPULXEIKKFAUAW-UHFFFAOYSA-N	190.17400	C6H6O5S	2,4-dihydroxybenzenesulfonic acid	InChI=1S/C6H6O5S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)		chebi:26826		pmid	22770225;	;formula	C6H6O5S;	;reaxys	2103748
chebi:31158				Acamylophenine dihydrochloride		C19H34N2O2.2Cl	Acamylophenine dihydrochloride	Camylofine dihydrochloride				cas	5892-41-1;	;kegg	D01759;	;formula	C19H34N2O2.2Cl
chebi:110538				(4R,7R,8S)-14-[[(3-fluoroanilino)-oxomethyl]amino]-N-(3-fluorophenyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		595.638	InChI=1S/C31H35F2N5O5/c1-19-16-38(31(41)36-24-10-6-8-22(33)14-24)20(2)18-43-27-12-11-25(15-26(27)29(39)37(3)17-28(19)42-4)35-30(40)34-23-9-5-7-21(32)13-23/h5-15,19-20,28H,16-18H2,1-4H3,(H,36,41)(H2,34,35,40)/t19-,20-,28-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC(=CC=C4)F	FKCHYGGIXGVULC-NCXSOUSFSA-N	C31H35F2N5O5		chebi:24995		lincs	LSM-21985;	;formula	C31H35F2N5O5
chebi:124649				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		508.653	C29H40N4O4	InChI=1S/C29H40N4O4/c1-20-16-33(21(2)19-34)29(36)25-15-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)37-27(20)18-32(3)17-22-7-5-4-6-8-22/h9-15,20-22,27,34H,4-8,16-19H2,1-3H3,(H,31,35)/t20-,21+,27-/m1/s1	FYESYKULLQIDLV-PBDKAQRYSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO		chebi:25529		lincs	LSM-36091;	;formula	C29H40N4O4
chebi:65241				2-(pentylsulfanyl)acetic acid		C7H14O2S	162.25000	InChI=1S/C7H14O2S/c1-2-3-4-5-10-6-7(8)9/h2-6H2,1H3,(H,8,9)	2-(pentylsulfanyl)acetic acid	NBEYNZQBEQOQRG-UHFFFAOYSA-N	CCCCCSCC(O)=O		chebi:33576	chebi:33575		reaxys	1702257;	;formula	C7H14O2S
chebi:80538				(10S)-Juvenile hormone III acid diol		C\\C(CC[C@H](O)C(C)(C)O)=C/CC\\C(C)=C\\C(O)=O	270.36450	UULZSWLWBGEDTD-WGRJTNITSA-N	InChI=1S/C15H26O4/c1-11(8-9-13(16)15(3,4)19)6-5-7-12(2)10-14(17)18/h6,10,13,16,19H,5,7-9H2,1-4H3,(H,17,18)/b11-6+,12-10+/t13-/m0/s1	C15H26O4				kegg	C16506;	;formula	C15H26O4
chebi:86889				lignin cw compound-81		CC(C=1C=CC(=C(C1)OC)OC(CO)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)=O)=O	432.142032348	C22H24O9	XRQIQWQMUVHAKH-UHFFFAOYSA-N	InChI=1S/C22H24O9/c1-12(24)14-6-7-16(17(8-14)27-3)31-20(11-23)21(26)15-9-18(28-4)22(30-13(2)25)19(10-15)29-5/h6-10,20,23H,11H2,1-5H3		chebi:76224		formula	C22H24O9
chebi:77742				bongkrekic acid		InChI=1S/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)/b8-6+,11-9+,12-10-,18-15+,22-16-,23-17+,24-19+/t21-,25+/m0/s1	486.59710	C28H38O7	SHCXABJSXUACKU-WUTQZGRKSA-N	CO[C@H](C\\C=C/C=C/CC\\C=C\\C[C@H](C)\\C=C\\C(\\CC(O)=O)=C/C(O)=O)C(\\C)=C/C=C(\\C)C(O)=O	(2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid		chebi:27093	chebi:25698		wikipedia	Bongkrek_acid;	;cas	11076-19-0;	;pmid	15919152	22999884	12034471	7164105	22050912	17123460	23315986	2037079	20237660	24522192;	;formula	C28H38O7;	;reaxys	1717902
chebi:95079				2-methoxy-N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)benzenesulfonamide		347.391	InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)	TXZPMHLMPKIUGK-UHFFFAOYSA-N	CN1CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3OC)NC1=O	C16H17N3O4S				lincs	LSM-6331;	;formula	C16H17N3O4S
chebi:30482				telluronium		[TeH3](+)	H3Te(+)	tellanium	trihydridotellurium(1+)	130.62382	[H][Te+]([H])[H]	telluronium	H3Te	InChI=1S/H2Te/h1H2/p+1	VTLHPSMQDDEFRU-UHFFFAOYSA-O				formula	H3Te
chebi:58671				L-3-oxoalaninate		102.06880	(2S)-2-amino-3-oxopropanoate	C3H4NO3	L-alpha-formylglycinate	[H]C(=O)[C@H](N)C([O-])=O	XMTCKNXTTXDPJX-REOHCLBHSA-M	3-oxo-L-alaninate	InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/p-1/t2-/m0/s1		chebi:59814	chebi:35973		formula	C3H4NO3
chebi:80752				Neotigogenin		InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1	416.63650	C27H44O3	GMBQZIIUCVWOCD-PUHUBZITSA-N	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@H](C)CO1				cas	470-01-9;	;kegg	C16819;	;formula	C27H44O3
chebi:114578				3-thiophen-2-yl-4-(thiophen-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione		C11H8N4S3	InChI=1S/C11H8N4S3/c16-11-14-13-10(9-4-2-6-18-9)15(11)12-7-8-3-1-5-17-8/h1-7H,(H,14,16)	C1=CSC(=C1)C=NN2C(=NNC2=S)C3=CC=CS3	292.407	BBSKPRBMKRPTOV-UHFFFAOYSA-N				lincs	LSM-26040;	;formula	C11H8N4S3
chebi:46257				4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide		4-[(6-AMINO-4-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE	C1=CC(=CC=C1NC2=NC=NC(=C2)N)S(=O)(=O)N	4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide	C10H11N5O2S	265.29284	FVFVVRPJERUECT-UHFFFAOYSA-N	InChI=1S/C10H11N5O2S/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15)		chebi:35358		pdbechem	U55;	;lincs	LSM-3612;	;formula	C10H11N5O2S
chebi:27925		chebi:20852	chebi:2354		alpha-Fuc-(1->4)-\{alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)\}-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer		Fuc-alpha1->4(GalNAc-alpha1->3(Fuc-alpha1->2)Gal-beta1->3)GlcNAc-beta1->3LacCer	ALeb glycolipid		chebi:24121	chebi:36640		kegg	C06274;	;formula	
chebi:94585				LSM-5476		C[C@@H]1C[C@H]2[C@@H](O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1	364.778	WYZWZEOGROVVHK-NKZPBKNFSA-N	InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/t9-,14+,15+/m1/s1	C18H17ClO6		chebi:24676		lincs	LSM-5476;	;formula	C18H17ClO6
chebi:31643				gadoteridol		DPNNNPAKRZOSMO-UHFFFAOYSA-K	gadoteridolum	[2,2',2''-{10-[2-(hydroxy-kappaO)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl-kappa(4)N(1),N(4),N(7),N(10)}triacetato-kappaO(3-)]gadolinium	GD-HP-DO 3A	gadolinium-HP-DO3A	gadolinium 2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetate	558.68000	Gd-HPDO3A	[H][O]1C(C)C[N]23CC[N]45CC[N]67CC[N]8(CC2)CC(=O)[O-][Gd+3]13468([O-]C(=O)C5)[O-]C(=O)C7	C17H29N4O7.Gd	InChI=1S/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3	C17H29GdN4O7	gadoteridol				wikipedia	Gadoteridol;	;kegg	D01137;	;formula	C17H29GdN4O7	C17H29N4O7.Gd;	;gmelin	897397;	;patent	US4885363	EP292689;	;cas	120066-54-8;	;drugbank	DB00597
chebi:114155				N-[[(2R,3R)-8-(3-cyclopentylprop-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-(dimethylamino)-N-methylacetamide		IGZSDNHYZBOXGY-REHUZNOOSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3CCCC3)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO	C27H40N4O4	InChI=1S/C27H40N4O4/c1-19-15-31(20(2)18-32)27(34)23-13-22(12-8-11-21-9-6-7-10-21)14-28-26(23)35-24(19)16-30(5)25(33)17-29(3)4/h13-14,19-21,24,32H,6-7,9-11,15-18H2,1-5H3/t19-,20-,24+/m1/s1	484.632				lincs	LSM-25586;	;formula	C27H40N4O4
chebi:73591				Leu-Tyr		LHSGPCFBGJHPCY-STQMWFEESA-N	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	LY	InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13-/m0/s1	L-leucyl-L-tyrosine	294.34620	L-Y	Leucyltyrosine	C15H22N2O4	L-Leu-L-Tyr	leucyltyrosine		chebi:46761		cas	968-21-8;	;hmdb	HMDB28941;	;reaxys	2949763;	;formula	C15H22N2O4
chebi:66436				schweinfurthin F		InChI=1S/C30H38O5/c1-18(2)7-10-22-23(31)14-20(15-24(22)32)9-8-19-13-21-17-26-29(3,4)27(33)11-12-30(26,5)35-28(21)25(16-19)34-6/h7-9,13-16,26-27,31-33H,10-12,17H2,1-6H3/b9-8+/t26-,27-,30-/m1/s1	BUFNPAYKUGAAAO-HLULBIOLSA-N	[H][C@]12Cc3cc(\\C=C\\c4cc(O)c(CC=C(C)C)c(O)c4)cc(OC)c3O[C@]1(C)CC[C@@H](O)C2(C)C	C30H38O5	478.61970	5-{(E)-2-[(2R,4aR,9aR)-2-hydroxy-5-methoxy-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-7-yl]ethenyl}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol		chebi:37407		pmid	17326683;	;formula	C30H38O5;	;reaxys	10738215
chebi:30429				indigane		CXQHBGCUHODCNP-UHFFFAOYSA-N	indigane	InChI=1S/In.3H	117.84182	H3In	trihydridoindium	indium trihydride	InH3	[InH3]	[H][In]([H])[H]				gmelin	163932;	;formula	H3In
chebi:53381				poly(hexafluorobutyl methacrylamide) macromolecule		polyhexafluorobutyl methacrylamide	poly{1-[(1,1,2,2,3,3-hexafluorobutyl)carbamoyl]-1-methylethylene}	poly(hexafluorobutyl methacrylamide)	poly(hexafluorobutylmethacrylamide)	poly[N-(1,1,2,2,3,3-hexafluorobutyl)-2-methylacrylamide]	PHFBMA	(C8H9F6NO)n				formula	(C8H9F6NO)n
chebi:91898				LSM-1834		MXFOIGQGTNGWLK-UHFFFAOYSA-N	C27H23N3O4	CCOC(=O)CCC(=O)NC1=C2C(C3=C(C=CC4=CC=CC=C43)OC2=NC=N1)C5=CC=CC=C5	InChI=1S/C27H23N3O4/c1-2-33-22(32)15-14-21(31)30-26-25-23(18-9-4-3-5-10-18)24-19-11-7-6-8-17(19)12-13-20(24)34-27(25)29-16-28-26/h3-13,16,23H,2,14-15H2,1H3,(H,28,29,30,31)	453.490				lincs	LSM-1834;	;formula	C27H23N3O4
chebi:65559				callophycoic acid C		(9S,10S,10aR)-9-bromo-10-{2-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl}-10-methyl-6,8,9,10,10a,11-hexahydrodibenzo[b,e]oxepine-2-carboxylic acid	HKJSNLGQALZKKO-KXSKSBKOSA-N	InChI=1S/C27H36Br2O4/c1-25(2)21(27(4,32)12-10-22(25)28)9-11-26(3)19-14-18-13-16(24(30)31)5-7-20(18)33-15-17(19)6-8-23(26)29/h5-7,13,19,21-23,32H,8-12,14-15H2,1-4H3,(H,30,31)/t19-,21+,22+,23+,26+,27+/m1/s1	[H][C@@]12Cc3cc(ccc3OCC1=CC[C@H](Br)[C@@]2(C)CC[C@@H]1[C@@](C)(O)CC[C@H](Br)C1(C)C)C(O)=O	C27H36Br2O4	584.38000		chebi:22723	chebi:37407	chebi:26878		chemspider	27023089;	;reaxys	11167773;	;formula	C27H36Br2O4;	;pmid	17715978
chebi:110036				N-[[(4R,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@H](C)CO	InChI=1S/C29H37N3O6S/c1-21-18-32(22(2)20-33)39(36,37)27-7-6-23(8-13-29(35)11-4-5-12-29)16-25(27)38-26(21)19-31(3)28(34)17-24-9-14-30-15-10-24/h6-7,9-10,14-16,21-22,26,33,35H,4-5,11-12,17-20H2,1-3H3/t21-,22-,26+/m1/s1	C29H37N3O6S	QKGFYTRNDUTRSH-DRLORSAXSA-N	555.688		chebi:35618		lincs	LSM-21463;	;formula	C29H37N3O6S
chebi:112368				3-(4-tert-butylphenyl)-N-(4,5-dihydrothiazol-2-yl)-2-propenamide		C16H20N2OS	CC(C)(C)C1=CC=C(C=C1)C=CC(=O)NC2=NCCS2	InChI=1S/C16H20N2OS/c1-16(2,3)13-7-4-12(5-8-13)6-9-14(19)18-15-17-10-11-20-15/h4-9H,10-11H2,1-3H3,(H,17,18,19)	MKBNQMCQEMJHFS-UHFFFAOYSA-N	288.409				lincs	LSM-23780;	;formula	C16H20N2OS
chebi:130030				(1S)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		ATPMKTNAYRSKDB-HSZRJFAPSA-N	C27H31FN4O4	InChI=1S/C27H31FN4O4/c1-17(34)32-16-27(10-12-31(13-11-27)26(35)29-21-7-5-4-6-20(21)28)24-19-9-8-18(36-3)14-22(19)30(2)25(24)23(32)15-33/h4-9,14,23,33H,10-13,15-16H2,1-3H3,(H,29,35)/t23-/m1/s1	CC(=O)N1CC2(CCN(CC2)C(=O)NC3=CC=CC=C3F)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C	494.559				lincs	LSM-41581;	;formula	C27H31FN4O4
chebi:130798				[(8S,9S,10R)-6-(cyclopropylmethyl)-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C24H31N3O/c28-17-23-24(20-9-7-19(8-10-20)21-4-3-11-25-14-21)22-16-26(15-18-5-6-18)12-1-2-13-27(22)23/h3-4,7-11,14,18,22-24,28H,1-2,5-6,12-13,15-17H2/t22-,23+,24+/m1/s1	LPVOCHZCCVGHEL-SGNDLWITSA-N	377.523	C24H31N3O	C1CCN2[C@H](CN(C1)CC3CC3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CN=CC=C5				lincs	LSM-42347;	;formula	C24H31N3O
chebi:74476				(11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA		C26:4(omega-6)-CoA	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(11Z,14Z,17Z,20Z)-hexacosatetraenoyl-coenzyme A	InChI=1S/C47H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h8-9,11-12,14-15,17-18,34-36,40-42,46,57-58H,4-7,10,13,16,19-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1	C47H78N7O17P3S	CXUKHIHKLFZEFF-UGUUHRENSA-N	1138.14500		chebi:61910	chebi:51006		formula	C47H78N7O17P3S
chebi:78254				N-hexanoylsphingosine-1-phosphocholine		SM(d18:1/6:0)	N-hexanoylsphingomyelin	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCC	InChI=1S/C29H59N2O6P/c1-6-8-10-11-12-13-14-15-16-17-18-19-21-22-28(32)27(30-29(33)23-20-9-7-2)26-37-38(34,35)36-25-24-31(3,4)5/h21-22,27-28,32H,6-20,23-26H2,1-5H3,(H-,30,33,34,35)/b22-21+/t27-,28+/m0/s1	N-hexanoyl-sphing-4-enine-1-phosphocholine	N-hexanoylsphing-4-enine-1-phosphocholine	C6-sphingomyelin	562.76230	C29H59N2O6P	AHZZHULAOVWYNO-RRKDMDGFSA-N		chebi:64583		reaxys	18539759;	;formula	C29H59N2O6P;	;pmid	19454763
chebi:66954				2',3'-cyclic nucleotide(1-)		nucleoside 2',3'-cyclic phosphate(1-)	OC[C@H]1O[C@@H]([*])[C@@H]2OP([O-])(=O)O[C@H]12	a nucleoside 2',3'-cyclic phosphate	C5H7O6PR				metacyc	Cyclic-2-3-Ribonucleoside-Monophosphates;	;formula	C5H7O6PR
chebi:122648				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C19H31N3O7S2/c1-13-10-22(31(6,26)27)14(2)12-29-17-9-15(20-30(5,24)25)7-8-16(17)19(23)21(3)11-18(13)28-4/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14+,18-/m1/s1	477.598	C19H31N3O7S2	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C	JZZOEAQFGXAXSL-QWQRMKEZSA-N		chebi:24995		lincs	LSM-34091;	;formula	C19H31N3O7S2
chebi:68655				Delta(6)-protoilludene		204.35110	FBSBGGJQVUYUDB-ZLDLUXBVSA-N	Delta(6)-protoilludene	InChI=1S/C15H24/c1-10-7-11-8-14(2,3)9-13(11)15(4)6-5-12(10)15/h11,13H,5-9H2,1-4H3/t11-,13+,15+/m1/s1	C15H24	(4aS,7aS,7bR)-3,6,6,7b-tetramethyl-2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]indene	[H][C@]12CC(C)=C3CC[C@]3(C)[C@@]1([H])CC(C)(C)C2	6-protoilludene				pmid	21148562;	;formula	C15H24;	;reaxys	4383202
chebi:52484				isopimara-7,15-dienol		288.46750	isopimarinol	7,15-Isopimaradien-18-ol	C20H32O	(13S)-pimara-7,15-dien-18-ol	InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1	[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C=C	DUEINKIQNGZKPL-VYJAJWGXSA-N	18-Hydroxy-isopimaradien	[(1R,4aR,4bS,7S,10aR)-1,4a,7-trimethyl-7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-yl]methanol	Isopimara-7,15-dien-19-ol				cas	83692-05-1;	;beilstein	2132408;	;kegg	C18221;	;formula	C20H32O
chebi:59962				argpyrimidine		Cc1nc(NCCC[C@H](N)C(O)=O)nc(C)c1O	DCPBQSFZQHFSMR-QMMMGPOBSA-N	N(5)-(5-hydroxy-4,6-dimethyl-2-pyrimidinyl)-ornithine	N(5)-(5-hydroxy-4,6-dimethylpyrimidin-2-yl)-L-ornithine	InChI=1S/C11H18N4O3/c1-6-9(16)7(2)15-11(14-6)13-5-3-4-8(12)10(17)18/h8,16H,3-5,12H2,1-2H3,(H,17,18)(H,13,14,15)/t8-/m0/s1	(S)-2-amino-5-(5-hydroxy-4,6-dimethyl-pyrimidin-2-ylamino)-pentanoic acid	254.28560	C11H18N4O3		chebi:83925		beilstein	8853749;	;patent	JP11246599	EP1867659;	;pmid	9506998	16037299	15281912;	;formula	C11H18N4O3;	;reaxys	8853749
chebi:127798				N-ethyl-N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide		InChI=1S/C19H23N3O2/c1-2-22(19(24)15-8-10-20-11-9-15)12-16-18(17(13-23)21-16)14-6-4-3-5-7-14/h3-11,16-18,21,23H,2,12-13H2,1H3/t16-,17-,18-/m1/s1	NGOYQTUHARRYEH-KZNAEPCWSA-N	C19H23N3O2	325.406	CCN(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3				lincs	LSM-39354;	;formula	C19H23N3O2
chebi:69924				Clauraila C		COC(=O)c1ccc2[nH]c3ccc4OC(C)(C)C=Cc4c3c2c1	InChI=1S/C19H17NO3/c1-19(2)9-8-12-16(23-19)7-6-15-17(12)13-10-11(18(21)22-3)4-5-14(13)20-15/h4-10,20H,1-3H3	methyl 3,3-dimethyl-7H-pyrano[2,3-c]carbazole-10-carboxylate	PCLJYOVKGSBXJW-UHFFFAOYSA-N	C19H17NO3	307.34320				pmid	21302964;	;formula	C19H17NO3
chebi:86477				sodium sulfite		Na2SO3	Natrium sulfurosum	Sulfurous acid, disodium salt	Anhydrous sodium sulfite	disodium sulfite	InChI=1S/2Na.H2O3S/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2	[Na+].[Na+].[O-]S([O-])=O	Na2O3S	Sodium sulfite anhydrous	126.04300	Natriumsulfid	Dried sodium sulfite	GEHJYWRUCIMESM-UHFFFAOYSA-L	Sodium sulphite				wikipedia	Sodium_sulfite;	;kegg	D09002;	;formula	Na2O3S;	;cas	7757-83-7;	;reaxys	8156740;	;pmid	25760079	25807904	25700864	26114269
chebi:67830				anadensin		JJHOOGDZTIBHQQ-CCOVMOLUSA-N	(1S,4S,6aS,7R,9aR,10aR)-10a-Hydroxy-7-isopropyl-1,4,9a-trimethyl-4,5,6,6a,7,8,9,9a,10,10a-decahydrodicyclopenta[a,d][8]annulen-2(1H)-one	[H][C@@]12CC[C@H](C)C3=CC(=O)[C@@H](C)[C@]3(O)C[C@@]1(C)CC[C@@H]2C(C)C	InChI=1S/C20H32O2/c1-12(2)15-8-9-19(5)11-20(22)14(4)18(21)10-17(20)13(3)6-7-16(15)19/h10,12-16,22H,6-9,11H2,1-5H3/t13-,14+,15+,16-,19+,20+/m0/s1	C20H32O2	304.46690				pmid	21384863;	;formula	C20H32O2
chebi:94872				1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO	FVBMANNWVHBCBY-ISCCLHIJSA-N	596.697	C30H36N4O7S	InChI=1S/C30H36N4O7S/c1-20-17-34(21(2)19-35)29(36)25-11-8-12-26(32-30(37)31-22-9-6-5-7-10-22)28(25)41-27(20)18-33(3)42(38,39)24-15-13-23(40-4)14-16-24/h5-16,20-21,27,35H,17-19H2,1-4H3,(H2,31,32,37)/t20-,21+,27-/m0/s1		chebi:35358		lincs	LSM-6091;	;formula	C30H36N4O7S
chebi:85813				Cer(29:1)		[C@@H]([C@H](C*)NC(=O)*)(O)*	100.096	C4H6NO2R3		chebi:17761		formula	C4H6NO2R3
chebi:115759				4-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		WNEVNPYHFIROBB-RHGYRFJNSA-N	C26H35N3O5	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-13-20(27-25(30)19-7-10-21(32-5)11-8-19)9-12-22(23)26(31)29(4)15-24(17)33-6/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18+,24-/m0/s1	469.574		chebi:24995		lincs	LSM-27216;	;formula	C26H35N3O5
chebi:110041				N-[[(2S,3S)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	YKXPYIASKYVMCP-YZVOILCLSA-N	437.555	InChI=1S/C21H31N3O5S/c1-14-11-24(15(2)13-25)21(26)18-9-17(16-7-5-6-8-16)10-22-20(18)29-19(14)12-23(3)30(4,27)28/h7,9-10,14-15,19,25H,5-6,8,11-13H2,1-4H3/t14-,15-,19+/m0/s1	C21H31N3O5S		chebi:35618		lincs	LSM-21468;	;formula	C21H31N3O5S
chebi:84019				(S,S)-fenoxanil		329.22200	IUOKJNROJISWRO-ZUZCIYMTSA-N	CC(C)[C@](C)(NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl)C#N	InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)/t10-,15+/m0/s1	C15H18Cl2N2O2	(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dichlorophenoxy)propanamide		chebi:84016		formula	C15H18Cl2N2O2
chebi:72676				versicolorin A		Z-(-)-4,6,8-Trihydroxy-3a,12a-dihydroanthra(2,3-b)furo(3,2-d)furan-5,10-dione	(3aS,12aR)-4,6,8-trihydroxy-3a,12a-dihydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione	InChI=1S/C18H10O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h1-5,7,18-20,23H/t7-,18+/m0/s1	338.26780	C18H10O7	[H][C@]12OC=C[C@@]1([H])c1c(O)c3C(=O)c4c(O)cc(O)cc4C(=O)c3cc1O2	SJNDYXPJRUTLNW-ULCDLSAGSA-N		chebi:25830		cas	6807-96-1;	;reaxys	1441532;	;pmid	7425622	3923331	22103394	655714	22648070	8999832	7356313	6803669	16461654	7486998	6929388;	;formula	C18H10O7;	;metacyc	CPD-10176
chebi:133006				2-methoxyacetaminophen glucuronide(1-)		356.305	C=1(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O)C=CC(=C(C1)OC)NC(C)=O	C15H18NO9	InChI=1S/C15H19NO9/c1-6(17)16-8-4-3-7(5-9(8)23-2)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h3-5,10-13,15,18-20H,1-2H3,(H,16,17)(H,21,22)/p-1/t10-,11-,12+,13-,15+/m0/s1	2-methoxyacetaminophen O-beta-D-glucosiduronate	2-methoxyacetaminophen beta-D-glucuronide(1-)	GDCCQRYSPGZVPX-DKBOKBLXSA-M	4-acetamido-3-methoxyphenyl beta-D-glucopyranosiduronate		chebi:83411		formula	C15H18NO9
chebi:83646				(R)-metolachlor		C15H22ClNO2	283.79400	InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3/t12-/m1/s1	CCc1cccc(C)c1N([C@H](C)COC)C(=O)CCl	WVQBLGZPHOPPFO-GFCCVEGCSA-N	2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2R)-1-methoxypropan-2-yl]acetamide		chebi:83645		cas	178961-20-1;	;pesticides	s-metolachlor;	;reaxys	5380713;	;formula	C15H22ClNO2
chebi:49308				(S,S)-hydrindane		C9H16	[H][C@@]12CCCC[C@@]1([H])CCC2	124.22334	InChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9-/m0/s1	BNRNAKTVFSZAFA-IUCAKERBSA-N	(3aS,7aS)-octahydro-1H-indene		chebi:49307		beilstein	1900702;	;formula	C9H16
chebi:34065				1,6-dimethylnaphthalene		1,6-Dimethylnaphthalene	156.22368	InChI=1S/C12H12/c1-9-6-7-12-10(2)4-3-5-11(12)8-9/h3-8H,1-2H3	Cc1ccc2c(C)cccc2c1	1,6-DMN	CBMXCNPQDUJNHT-UHFFFAOYSA-N	1,6-dimethylnaphthalene	C12H12				cas	575-43-9;	;patent	EP1852409;	;kegg	C14217;	;beilstein	1854429;	;formula	C12H12
chebi:79573				2,2-dimethyl-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-7-ol acetate		3-(4-methoxyphenyl)-2,2-dimethyl-4-propyl-2H-1-benzopyran-7-yl acetate	366.45010	InChI=1S/C23H26O4/c1-6-7-20-19-13-12-18(26-15(2)24)14-21(19)27-23(3,4)22(20)16-8-10-17(25-5)11-9-16/h8-14H,6-7H2,1-5H3	C23H26O4	7-acetoxy-3-(4-methoxy-phenyl)-2,2-dimethyl-4-propyl-2H-chromene	CCCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2cc(OC(C)=O)ccc12	NSETTWBXUXKUOF-UHFFFAOYSA-N		chebi:47622	chebi:25235		kegg	C15053;	;reaxys	1269152;	;formula	C23H26O4
chebi:104244				[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine		285.468	C20H31N	InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18?,19-,20+/m0/s1	JVVXZOOGOGPDRZ-NRRUETGQSA-N	CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@](C3CC2)(C)CN)C				lincs	LSM-15609;	;formula	C20H31N
chebi:98112				LSM-9491		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CSC=C4)[C@@H](C)CO	C27H32N2O5S2	ROXJHZXKWGUYER-DYLHXGEVSA-N	InChI=1S/C27H32N2O5S2/c1-19-14-29(20(2)16-30)27(31)25-11-7-6-10-24(25)23-9-5-4-8-21(23)17-34-26(19)15-28(3)36(32,33)22-12-13-35-18-22/h4-13,18-20,26,30H,14-17H2,1-3H3/t19-,20-,26-/m0/s1	528.687				lincs	LSM-9491;	;formula	C27H32N2O5S2
chebi:98735				LSM-10114		C[C@@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C	InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-7-5-6-16(12-24)21(18)30-11-10-17-8-9-19(29-4)20(31-17)14-26(3)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17+,19+,20+/m1/s1	C23H31N3O5	429.510	WNHZFTQVONQUSH-LQJIQPLVSA-N		chebi:24995		lincs	LSM-10114;	;formula	C23H31N3O5
chebi:91906				(1S,9aR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide		C23H36N2O2	DBEPLOCGEIEOCV-BYQKQGHSSA-N	372.545	InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14?,15?,16?,17-,18?,22+,23-/m1/s1	C[C@]12CCC3C(C1CC[C@@H]2C(=O)NC(C)(C)C)CCC4[C@@]3(C=CC(=O)N4)C				lincs	LSM-1842;	;formula	C23H36N2O2
chebi:109461				4-ethyl-3-hydroxy-6-[5-methyl-4-(1-methyl-2-benzimidazolyl)-1,2-dihydropyrazol-3-ylidene]-1-cyclohexa-2,4-dienone		InChI=1S/C20H20N4O2/c1-4-12-9-13(17(26)10-16(12)25)19-18(11(2)22-23-19)20-21-14-7-5-6-8-15(14)24(20)3/h5-10,22-23,25H,4H2,1-3H3	C20H20N4O2	CCC1=CC(=C2C(=C(NN2)C)C3=NC4=CC=CC=C4N3C)C(=O)C=C1O	348.399	ZTTRIFOYRSKAEA-UHFFFAOYSA-N				lincs	LSM-20858;	;formula	C20H20N4O2
chebi:119639				LSM-31085		InChI=1S/C24H33N3O4S/c1-5-8-20-10-11-24-22(13-20)31-23(16-26(4)15-21-9-6-7-12-25-21)18(2)14-27(19(3)17-28)32(24,29)30/h5-13,18-19,23,28H,14-17H2,1-4H3/t18-,19+,23-/m1/s1	OYGLGTZFOSPOAJ-SELNLUPBSA-N	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)CC3=CC=CC=N3)C)[C@@H](C)CO	C24H33N3O4S	459.604				lincs	LSM-31085;	;formula	C24H33N3O4S
chebi:65976				glycyrrhizol A		420.49750	C26H28O5	CBPFOSMNDISZLV-UHFFFAOYSA-N	1-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c]chromene-3,9-diol	7,4'-dihydroxy-5-methoxy-6,5'-di(3,3-dimethylallyl)-pterocarpene	InChI=1S/C26H28O5/c1-14(2)6-8-16-10-18-19-13-30-23-12-21(28)17(9-7-15(3)4)25(29-5)24(23)26(19)31-22(18)11-20(16)27/h6-7,10-12,27-28H,8-9,13H2,1-5H3	COc1c(CC=C(C)C)c(O)cc2OCc3c(oc4cc(O)c(CC=C(C)C)cc34)-c12		chebi:35618	chebi:72577		wikipedia	Glycyrrhizol;	;pmid	16441081	22030309	21449211;	;formula	C26H28O5;	;reaxys	18589784
chebi:34309				21-Fluoroprogesterone		21-Fluoropregn-4-ene-3,20-dione	InChI=1S/C21H29FO2/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1	332.453	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CF	NWJJZHDRVSKTBB-YFWFAHHUSA-N	C21H29FO2	21-Fluoroprogesterone				cas	434-18-4;	;kegg	C14488;	;formula	C21H29FO2
chebi:103349				N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C	ULMVXXWMSACXHE-NAZDKBRTSA-N	InChI=1S/C27H43N5O6S/c1-19-14-32(20(2)17-33)27(34)23-13-22(29-39(35,36)26-16-31(6)18-28-26)10-11-24(23)38-21(3)9-7-8-12-37-25(19)15-30(4)5/h10-11,13,16,18-21,25,29,33H,7-9,12,14-15,17H2,1-6H3/t19-,20-,21+,25-/m1/s1	C27H43N5O6S	565.727		chebi:24995		lincs	LSM-14693;	;formula	C27H43N5O6S
chebi:111794				N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		466.574	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	BMWRPMHXUFNAQO-BSRJHKFKSA-N	C26H34N4O4	InChI=1S/C26H34N4O4/c1-17-13-30(18(2)16-31)26(33)21-5-4-6-22(28-25(32)20-9-11-27-12-10-20)24(21)34-23(17)15-29(3)14-19-7-8-19/h4-6,9-12,17-19,23,31H,7-8,13-16H2,1-3H3,(H,28,32)/t17-,18-,23-/m0/s1		chebi:25529		lincs	LSM-23207;	;formula	C26H34N4O4
chebi:88462				A-12(13)-EpODE		(Z)-11-[3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoate	BKKGUKSHPCTUGE-OOHFSOINSA-N	alpha-12(13)-EpODE	294.430	CC/C=C\\CC1C(C/C=C\\CCCCCCCC(O)=O)O1	12(13)-Epoxy-9Z,15Z-octadecadienoic acid	InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/b10-3-,11-8-	(9Z)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid	C18H30O3	(Z)-11-[3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoic acid	12(13)-Epoxy-9Z,15Z-octadecadienoate		chebi:61498		hmdb	HMDB10200;	;pmid	18953024;	;formula	C18H30O3
chebi:105584				LSM-16947		InChI=1S/C22H25N3O5S/c1-22(2)10-12-13(11-29-22)19(25-6-8-28-9-7-25)24-20-16(12)17(23)18(31-20)14-4-5-15(30-14)21(26)27-3/h4-5H,6-11,23H2,1-3H3	MJPOGLKYICRFMO-UHFFFAOYSA-N	443.518	CC1(CC2=C3C(=C(SC3=NC(=C2CO1)N4CCOCC4)C5=CC=C(O5)C(=O)OC)N)C	C22H25N3O5S				lincs	LSM-16947;	;formula	C22H25N3O5S
chebi:6044				Isopropamide iodide		Darbid (TN)	Isopropamide iodide	C23H33N2O.I				cas	71-81-8;	;kegg	D01005;	;formula	C23H33N2O.I
chebi:174690				clenbuterol		STJMRWALKKWQGH-UHFFFAOYSA-N	1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol	4-amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol	1-(4-Amino-3,5-dichloro-phenyl)-2-tert-butylamino-ethanol	277.19000	InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3	CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1	(+-)-clenbuterol	CLENBUTEROL	clenbuterolum	clenbuterol	4-amino-3,5-dichloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol	C12H18Cl2N2O		chebi:22478	chebi:23697	chebi:50471	chebi:23981		cas	37148-27-9;	;lincs	LSM-5144;	;kegg	D07713;	;formula	C12H18Cl2N2O;	;patent	US3536712;	;beilstein	1076467;	;drugbank	DB01407;	;pmid	22505058	22241580	22071161	22341861	22447758;	;reaxys	1076467
chebi:65851				5alpha,8alpha-epidioxycholest-6-en-3beta-ol		C27H44O3	416.63650	[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3)[C@H](C)CCCC(C)C	InChI=1S/C27H44O3/c1-18(2)7-6-8-19(3)21-9-10-22-24(21,4)13-12-23-25(5)14-11-20(28)17-26(25)15-16-27(22,23)30-29-26/h15-16,18-23,28H,6-14,17H2,1-5H3/t19-,20+,21-,22-,23-,24-,25-,26-,27+/m1/s1	FOISYVRNZSWLHL-MEKQHADNSA-N	(3S,5S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-2H-5,8-epidioxycyclopenta[a]phenanthren-3-ol		chebi:35348	chebi:25702		chemspider	9604856;	;pmid	15357000;	;formula	C27H44O3;	;reaxys	46010
chebi:94616				(8S,11R,13S,14R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one		VKHAHZOOUSRJNA-VBWGZTFCSA-N	InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26+,28-,29-/m0/s1	C29H35NO2	429.595	CC#C[C@@]1(CC[C@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O		chebi:35789		lincs	LSM-5552;	;formula	C29H35NO2
chebi:60752				1-O-(alpha-D-galactopyranosyl)-N-[8-(4-fluorophenyl)octanoyl]phytosphingosine		8-(4-fluorophenyl)-N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}octanamide	699.93030	8-(4-fluorophenyl)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]octanamide	InChI=1S/C38H66FNO9/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-31(42)34(44)30(27-48-38-37(47)36(46)35(45)32(26-41)49-38)40-33(43)21-18-15-12-13-16-19-28-22-24-29(39)25-23-28/h22-25,30-32,34-38,41-42,44-47H,2-21,26-27H2,1H3,(H,40,43)/t30-,31+,32+,34-,35-,36-,37+,38-/m0/s1	C38H66FNO9	FBUHIWMNUBFIJZ-ZORUMLJWSA-N	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCc1ccc(F)cc1	C8PhF		chebi:59389		pmid	19732779;	;formula	C38H66FNO9;	;reaxys	18641305
chebi:119466				LSM-30915		593.711	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C32H36FN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(27-11-7-8-12-28(27)35(31)4)26-10-6-5-9-23(26)20-41-29(21)18-34(3)42(39,40)25-15-13-24(33)14-16-25/h5-16,21-22,29,37H,17-20H2,1-4H3/t21-,22-,29+/m0/s1	C32H36FN3O5S	VCVIZFGCRJKFPD-IHMCZWCLSA-N		chebi:46867		lincs	LSM-30915;	;formula	C32H36FN3O5S
chebi:108911				3-(4-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-10-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		613.680	InChI=1S/C34H36FN5O5/c1-21-18-40(22(2)20-41)32(42)27-11-7-13-29(38-33(43)37-28-12-6-9-23-8-4-5-10-26(23)28)31(27)45-30(21)19-39(3)34(44)36-25-16-14-24(35)15-17-25/h4-17,21-22,30,41H,18-20H2,1-3H3,(H,36,44)(H2,37,38,43)/t21-,22+,30-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)C(=O)NC5=CC=C(C=C5)F)[C@H](C)CO	C34H36FN5O5	INJMWLLCIWTMDU-ZQLNOWDWSA-N				lincs	LSM-20310;	;formula	C34H36FN5O5
chebi:37480		chebi:4140	chebi:20957	chebi:59011		D-galactopyranose 1-phosphate		HXXFSFRBOHSIMQ-SVZMEOIVSA-N	1-O-phosphono-D-galactopyranose	D-Galactose 1-phosphate	260.13580	InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6?/m1/s1	C6H13O9P	OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O				wikipedia	Galactose_1-phosphate;	;cas	2255-14-3;	;kegg	C03384;	;formula	C6H13O9P	260.13580;	;beilstein	6371662;	;pmid	4358045	17709092;	;knapsack	C00007391;	;reaxys	6371662
chebi:88670				Dihomo-linoleate (20:2n6)		Dihomo-linoleate (20:2N6)	C20H35O2	307.491	InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h16-19H,2-15H2,1H3,(H,21,22)/p-1/b17-16+,19-18+	Dihomo-linoleic acid (20:2N6)	LNAVIIOBBICBIS-NBRVCOCJSA-M	C20H36O2	(2E,4E)-icosa-2,4-dienoic acid	CCCCCCCCCCCCCCC/C(=C(/C(=C(/C(=O)[O-])\\[H])/[H])\\[H])/[H]		chebi:15904		hmdb	HMDB61864;	;pmid	23839040	22308371	23974102;	;formula	C20H35O2	C20H36O2
chebi:43952				piperidine-4-carboxylic acid		4-CARBOXYPIPERIDINE	C6H11NO2	129.15708	piperidine-4-carboxylic acid		chebi:26148		pdbechem	MN1;	;formula	C6H11NO2
chebi:51630				indol-2-one		O=C1C=c2ccccc2=N1	2H-indol-2-one	InChI=1S/C8H5NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-5H	131.13144	C8H5NO	QNLOWBMKUIXCOW-UHFFFAOYSA-N		chebi:51623		formula	C8H5NO
chebi:120116				N-[(4-fluorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		COC1=CC(=CC=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC=C(C=C3)F	InChI=1S/C22H25FN2O6S/c1-30-17-3-2-4-19(11-17)32(28,29)25-20-10-9-18(31-21(20)14-26)12-22(27)24-13-15-5-7-16(23)8-6-15/h2-11,18,20-21,25-26H,12-14H2,1H3,(H,24,27)/t18-,20+,21-/m1/s1	464.509	RCCDRCNDPSXTFI-HLAWJBBLSA-N	C22H25FN2O6S		chebi:35358		lincs	LSM-31559;	;formula	C22H25FN2O6S
chebi:34852				mirex		perchloropentacyclodecane	C10Cl12	Dechlorane	1,2,3,4,5,5,6,7,8,9,10,10-dodecachloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decane	CG-1283	Mirex	perchlorodihomocubane	dodecachlorooctahydro-1,3,4-metheno-2H-cyclobuta[cd]pentalene	perchloropentacyclo[5.2.1.0(2,6).0(3,9).0(5,8)]decane	GVYLCNUFSHDAAW-UHFFFAOYSA-N	545.53940	ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl	InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18	1,1a,2,2,3,3a,4,5,5,5a,5b,6-dodecachlorooctahydro-1H-1,3,4-(methanetriyl)cyclobuta[cd]pentalene				wikipedia	Mirex;	;beilstein	2010845;	;kegg	C14184;	;hmdb	HMDB59573;	;formula	C10Cl12;	;gmelin	1789502;	;cas	2385-85-5;	;patent	US2724730	US2702305;	;reaxys	2010845
chebi:90582				hexadecatrienoate		C16H25O2	249.369	hexadecatrienoates	*C(=O)[O-]		chebi:76567	chebi:57560		formula	C16H25O2
chebi:121758				3-(2-ethoxyanilino)-2-(2-furanylmethyl)-3H-isoindol-1-one		InChI=1S/C21H20N2O3/c1-2-25-19-12-6-5-11-18(19)22-20-16-9-3-4-10-17(16)21(24)23(20)14-15-8-7-13-26-15/h3-13,20,22H,2,14H2,1H3	TZKNJFPPPUUFLR-UHFFFAOYSA-N	C21H20N2O3	348.396	CCOC1=CC=CC=C1NC2C3=CC=CC=C3C(=O)N2CC4=CC=CO4				lincs	LSM-33201;	;formula	C21H20N2O3
chebi:8329				Pomiferin		Pomiferin	CC(C)=CCc1c(O)c2c(occ(-c3ccc(O)c(O)c3)c2=O)c2C=CC(C)(C)Oc12	C25H24O6	420.455	InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3	GHCZYXUOYFOXIP-UHFFFAOYSA-N		chebi:38741		cas	572-03-2;	;kegg	C10519;	;knapsack	C00002562;	;formula	C25H24O6
chebi:18474				(-)-9,10-dihydrojasmonic acid glucosyl ester		(-)-9,10-dihydrojasmonic acid glucosyl ester		chebi:23747		
chebi:113149				N-(4-amino-2-oxo-1-benzopyran-3-yl)acetamide		InChI=1S/C11H10N2O3/c1-6(14)13-10-9(12)7-4-2-3-5-8(7)16-11(10)15/h2-5H,12H2,1H3,(H,13,14)	UIABPEUVYSIEAK-UHFFFAOYSA-N	CC(=O)NC1=C(C2=CC=CC=C2OC1=O)N	C11H10N2O3	218.209				lincs	LSM-24560;	;formula	C11H10N2O3
chebi:113017				6-ethyl-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile		C11H12N4O	CCC1=C(N=C2C(=C(NN2C1=O)C)C#N)C	InChI=1S/C11H12N4O/c1-4-8-6(2)13-10-9(5-12)7(3)14-15(10)11(8)16/h14H,4H2,1-3H3	216.240	FRWRGOBAACVRCO-UHFFFAOYSA-N				lincs	LSM-24427;	;formula	C11H12N4O
chebi:70003				combretic acid B		530.73580	C[C@H](CC[C@H](O)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3[C@H](C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C(O)=O)OC(C)=O	PYMOVAUYBLDWHR-OFMKDZFSSA-N	InChI=1S/C32H50O6/c1-18(2)22(34)9-8-19(3)21-10-12-29(6)26-23(38-20(4)33)16-24-30(7,27(36)37)25(35)11-13-31(24)17-32(26,31)15-14-28(21,29)5/h19,21-26,34-35H,1,8-17H2,2-7H3,(H,36,37)/t19-,21-,22+,23+,24+,25+,26+,28-,29+,30+,31-,32+/m1/s1	C32H50O6	rel-(24S)-7beta-(acetyloxy)-3,24-dihydroxy-9beta,19-cyclolanost-25-en-28-oic acid		chebi:47622	chebi:35868		reaxys	21312863;	;formula	C32H50O6;	;pmid	21265555
chebi:102958				N-[(5S,6S,9S)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		501.591	KGYIFIZLZVXLPC-XHNVNVPESA-N	InChI=1S/C27H36FN3O5/c1-18-13-31(14-20-7-6-8-21(28)11-20)19(2)16-36-24-12-22(29-26(32)17-34-4)9-10-23(24)27(33)30(3)15-25(18)35-5/h6-12,18-19,25H,13-17H2,1-5H3,(H,29,32)/t18-,19-,25+/m0/s1	C27H36FN3O5	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC(=CC=C3)F		chebi:24995		lincs	LSM-14304;	;formula	C27H36FN3O5
chebi:121135				1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)urea		COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(C3CCCC3)C(=O)NC4=CC=CC=C4OC	BPETUENXAKWTGE-UHFFFAOYSA-N	C24H27N3O4	InChI=1S/C24H27N3O4/c1-30-19-12-11-16-13-17(23(28)25-21(16)14-19)15-27(18-7-3-4-8-18)24(29)26-20-9-5-6-10-22(20)31-2/h5-6,9-14,18H,3-4,7-8,15H2,1-2H3,(H,25,28)(H,26,29)	421.490				lincs	LSM-32578;	;formula	C24H27N3O4
chebi:31351				Carbenoxolone sodium		C34H48O7.2Na	Carbenoxolone sodium				cas	7421-40-1;	;kegg	D01899;	;formula	C34H48O7.2Na
chebi:118125				4-chloro-N-[(2S,3R,6S)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		InChI=1S/C21H29ClN4O5S/c22-15-3-6-17(7-4-15)32(29,30)24-18-8-5-16(31-19(18)14-27)9-12-26-13-20(23-25-26)21(28)10-1-2-11-21/h3-4,6-7,13,16,18-19,24,27-28H,1-2,5,8-12,14H2/t16-,18+,19+/m0/s1	484.999	C21H29ClN4O5S	SNSIFAOUIDJYAO-QXAKKESOSA-N	C1CCC(C1)(C2=CN(N=N2)CC[C@@H]3CC[C@H]([C@H](O3)CO)NS(=O)(=O)C4=CC=C(C=C4)Cl)O				lincs	LSM-29574;	;formula	C21H29ClN4O5S
chebi:80415				R.g.-Keto III		YYCQFETXOGJFMD-IDPZBRFSSA-N	C42H60O4	628.92340	COC(C)(C)CCC(=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)CCC(C)(C)OC	InChI=1S/C42H60O4/c1-33(21-15-23-35(3)25-17-27-37(5)39(43)29-31-41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)40(44)30-32-42(9,10)46-12/h13-28H,29-32H2,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+				kegg	C16278;	;knapsack	C00023065;	;formula	C42H60O4
chebi:53359				poly(ethyl ethoxyethylene phosphate) macromolecule		PEEP	(C4H9O4P)n	poly(ethylethylene phosphate)	poly(ethylethylenephosphate)	poly(ethyl ethoxyethylene phosphate)	polyethyl ethylene phosphate	polyethylethylenephosphate	poly[(ethoxyphosphoryl)oxyethyleneoxy]	polyethylethylene phosphate				formula	(C4H9O4P)n
chebi:75442				1-naphthyl dihydrogen phosphate		224.14980	OP(O)(=O)Oc1cccc2ccccc12	YNXICDMQCQPQEW-UHFFFAOYSA-N	alpha-naphthyl dihydrogen phosphate	phosphoric acid mono-1-naphthyl ester	C10H9O4P	alpha-naphthyl phosphate	EINECS 214-502-4	1-NAFOSF	phosphoric acid mono-alpha-naphthyl ester	InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)	1-naphthyl phosphate	naphthalen-1-yl dihydrogen phosphate				cas	1136-89-6;	;reaxys	1877764;	;formula	C10H9O4P;	;pmid	6744605	7198943	10451917	9584869
chebi:80921				Clionamide		432.26800	C19H18BrN3O4	N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)N\\C=C\\c1cc(O)c(O)c(O)c1	InChI=1S/C19H18BrN3O4/c20-12-1-2-13-11(9-23-15(13)8-12)7-14(21)19(27)22-4-3-10-5-16(24)18(26)17(25)6-10/h1-6,8-9,14,23-26H,7,21H2,(H,22,27)/b4-3+/t14-/m0/s1	YTHSWGAFCFXWGB-XGACYXMMSA-N				cas	68835-91-6;	;kegg	C17092;	;formula	C19H18BrN3O4
chebi:3867				Convicine		Nc1[nH]c(=O)[nH]c(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	JJWYIMQKLTVAGZ-SYCVNHKBSA-N	305.242	InChI=1S/C10H15N3O8/c11-7-6(8(18)13-10(19)12-7)21-9-5(17)4(16)3(15)2(1-14)20-9/h2-5,9,14-17H,1H2,(H4,11,12,13,18,19)/t2-,3-,4+,5-,9+/m1/s1	Convicine	C10H15N3O8				cas	19286-37-4;	;kegg	C08430;	;knapsack	C00001494;	;formula	C10H15N3O8
chebi:4397				Demethylisoalangiside		491.489	OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(CCc5cc(O)c(O)cc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O	Demethylisoalangiside	C24H29NO10	ODZVWJRTEQQVCO-ICBTVIENSA-N	InChI=1S/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2/t11-,13+,15+,18-,19-,20+,21-,23+,24+/m1/s1				kegg	C11814;	;formula	C24H29NO10
chebi:32204				tetracenomycin E		Tetracenomycin E	InChI=1S/C22H16O8/c1-8-15-9(5-14(30-3)16(8)22(27)28)4-11-18(20(15)25)21(26)17-12(19(11)24)6-10(29-2)7-13(17)23/h4-7,23,25H,1-3H3,(H,27,28)	COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C(O)=O)c(OC)cc4cc3C(=O)c2c1	C22H16O8	10,12-dihydroxy-3,8-dimethoxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid	UBGPMJPFKHUCCA-UHFFFAOYSA-N	408.35764		chebi:51286		formula	C22H16O8
chebi:14027				corydaline		(+)-Corydaline	InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1	2,3,9,10-tetramethoxy-13beta-methyl-13abeta-berbine	VRSRXLJTYQVOHC-YEJXKQKISA-N	369.45412	C22H27NO4	(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline	[H][C@]12[C@@H](C)c3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(OC)cc21				beilstein	96972;	;cas	518-69-4;	;kegg	C15530;	;knapsack	C00026115;	;formula	C22H27NO4
chebi:121439				2-[2-(benzenesulfonylimino)-4-oxo-3-phenyl-5-thiazolidinyl]-N-(3-methoxyphenyl)acetamide		C24H21N3O5S2	InChI=1S/C24H21N3O5S2/c1-32-19-12-8-9-17(15-19)25-22(28)16-21-23(29)27(18-10-4-2-5-11-18)24(33-21)26-34(30,31)20-13-6-3-7-14-20/h2-15,21H,16H2,1H3,(H,25,28)	495.574	COC1=CC=CC(=C1)NC(=O)CC2C(=O)N(C(=NS(=O)(=O)C3=CC=CC=C3)S2)C4=CC=CC=C4	GEMODPPJYICMKM-UHFFFAOYSA-N		chebi:35358		lincs	LSM-32882;	;formula	C24H21N3O5S2
chebi:132218				5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate		5(S)-Hp-18(R)-HEPE(1-)	(5S)-hydroperoxy-(18R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate	(5S)-hydroperoxy-(18R)-hydroxy-(6E,8Z,11Z,14Z,16E)-eicosapentaenoate	C20H29O5	349.442	JIOJPWROWDJRKM-NNQKPOSRSA-M	18(R)-hydroxy-5(S)-HpEPE(1-)	[C@H](CCCC([O-])=O)(/C=C/C=C\\C/C=C\\C\\C=C/C=C/[C@@H](CC)O)OO	(5S,6E,8Z,11Z,14Z,16E,18R)-5-hydroperoxy-18-hydroxyicosa-6,8,11,14,16-pentaenoate	InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/p-1/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1		chebi:76567	chebi:64012	chebi:59835	chebi:62937	chebi:57560		pmid	21206090;	;formula	C20H29O5
chebi:86869				lignin cw compound-3058		ZRKQVDJEYKEFPO-ZDLXMBJZSA-N	COC=1C=C(C=CC1O)/C=C(/C=O)\\OC=2C=CC(/C=C(/C=O)\\OC=3C=CC(\\C=C\\C=O)=CC3OC)=CC2OC	C30H26O9	InChI=1S/C30H26O9/c1-35-28-16-21(6-9-25(28)34)13-23(18-32)39-27-11-8-22(17-30(27)37-3)14-24(19-33)38-26-10-7-20(5-4-12-31)15-29(26)36-2/h4-19,34H,1-3H3/b5-4+,23-13-,24-14-	530.157682412		chebi:51683		formula	C30H26O9
chebi:36647		chebi:11425	chebi:19318		2,3-dihydroxy-p-cumate		CC(C)c1ccc(C([O-])=O)c(O)c1O	4-isopropyl-o-pyrocatechuate	C10H11O4	InChI=1S/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)/p-1	ZHDLAGPONFNQMZ-UHFFFAOYSA-M	195.19194	2,3-dihydroxy-p-cumate	2,3-dihydroxy-4-(1-methylethyl)benzoate	2,3-dihydroxy-4-isopropylbenzoate	2,3-dihydroxy-4-(propan-2-yl)benzoate		chebi:36084		um-bbd_compid	c0380;	;kegg	C06580;	;formula	195.19194	C10H11O4
chebi:39740				2-fluoroadenosine		2-(6-AMINO-2-FLUORO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL	2-fluoroadenosine	HBUBKKRHXORPQB-UUOKFMHZSA-N	Nc1nc(F)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1	6-amino-2-fluoro-9-beta-D-ribofuranosylpurine	C10H12FN5O4	285.23198		chebi:22260		cas	146-78-1;	;pdbechem	2FA;	;formula	C10H12FN5O4;	;gmelin	511577;	;beilstein	43956;	;drugbank	DB04441;	;lincs	LSM-4828
chebi:86930				S b G b1-G		798.273500012	C40H46O17	CC(=O)OCC(C=1C=CC(=C(C1)OC)OC(C)=O)C(C=2C=CC(=C(C2)OC)OC(COC(C)=O)C(C3=CC(=C(C(=C3)OC)OC(C)=O)OC)OC(C)=O)OC(C)=O	LWYODKHODMMBSC-UHFFFAOYSA-N	InChI=1S/C40H46O17/c1-21(41)51-19-30(27-11-13-31(53-23(3)43)33(15-27)47-7)38(54-24(4)44)28-12-14-32(34(16-28)48-8)57-37(20-52-22(2)42)39(55-25(5)45)29-17-35(49-9)40(56-26(6)46)36(18-29)50-10/h11-18,30,37-39H,19-20H2,1-10H3				formula	C40H46O17
chebi:102142				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester		429.486	WAKYUTRBASZCGN-HWMZRRJGSA-N	InChI=1S/C19H27NO8S/c1-25-16-5-3-4-6-18(16)29(23,24)20-10-13(21)11-27-12-17-15(20)8-7-14(28-17)9-19(22)26-2/h3-6,13-15,17,21H,7-12H2,1-2H3/t13-,14+,15+,17-/m0/s1	C19H27NO8S	COC1=CC=CC=C1S(=O)(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)OC)O		chebi:35358		lincs	LSM-13501;	;formula	C19H27NO8S
chebi:125822				[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(3-pyridinylmethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-(3-pyridinyl)methanone		C28H29N5O3	InChI=1S/C28H29N5O3/c1-31-23-11-21(36-2)7-8-22(23)25-26(31)24(15-34)32(14-19-5-3-9-29-12-19)16-28(25)17-33(18-28)27(35)20-6-4-10-30-13-20/h3-13,24,34H,14-18H2,1-2H3/t24-/m0/s1	FXFGNFJWRDZQPC-DEOSSOPVSA-N	483.563	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)C5=CN=CC=C5)CC6=CN=CC=C6)CO				lincs	LSM-37390;	;formula	C28H29N5O3
chebi:82211				Parafluron		C10H11F3N2O	232.20230	CDHBAZHPEVDWMO-UHFFFAOYSA-N	CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F	InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-7(4-6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)				cas	7159-99-1;	;kegg	C19089;	;formula	C10H11F3N2O
chebi:76270				cyclohex-1-ene-1-carbonyl-CoA(4-)		cyclohex-1-ene-1-carbonyl-coenzyme A(4-)	YTTZSBMCHSFQSJ-TYHXJLICSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C28H44N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h6,14-15,17,20-22,26,37-38H,3-5,7-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1	cyclohex-1-ene-1-formyl-CoA(4-)	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1	cyclohex-1-ene-1-carbonyl-CoA	C28H40N7O17P3S	871.64000	cyclohex-1-ene-1-formyl-coenzyme A(4-)		chebi:58342		metacyc	CPD-533;	;formula	C28H40N7O17P3S;	;pmid	23667239
chebi:22905				blasticidin		blasticidins		chebi:26440		formula	
chebi:100794				N-[(2R,4aR,12aS)-5-methyl-2-[2-(4-morpholinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide		RISZPRWRWDPXQV-IHLLOCCUSA-N	C27H29F2N3O6	529.533	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N5CCOCC5	InChI=1S/C27H29F2N3O6/c1-31-22-6-4-18(14-25(33)32-8-10-36-11-9-32)38-24(22)15-37-23-7-3-17(13-19(23)27(31)35)30-26(34)16-2-5-20(28)21(29)12-16/h2-3,5,7,12-13,18,22,24H,4,6,8-11,14-15H2,1H3,(H,30,34)/t18-,22-,24-/m1/s1				lincs	LSM-12168;	;formula	C27H29F2N3O6
chebi:48289				2-O-sulfolactic acid		2-(sulfooxy)propanoic acid	170.14214	C3H6O6S	CSRZVBCXQYEYKY-UHFFFAOYSA-N	InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)	CC(OS(O)(=O)=O)C(O)=O		chebi:38024		formula	C3H6O6S
chebi:65359				abyssinone C		372.36860	C20H20O7	VRYBZCIONJZZPL-ZZXKWVIFSA-N	(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4,8-trihydroxy-2,2-dimethyl-3,4-dihydro-2H-chromen-6-yl)prop-2-en-1-one	InChI=1S/C20H20O7/c1-20(2)19(26)17(25)13-7-10(8-16(24)18(13)27-20)3-6-14(22)12-5-4-11(21)9-15(12)23/h3-9,17,19,21,23-26H,1-2H3/b6-3+	CC1(C)Oc2c(O)cc(\\C=C\\C(=O)c3ccc(O)cc3O)cc2C(O)C1O		chebi:23086		pmid	18484536;	;formula	C20H20O7;	;reaxys	18567990
chebi:102646				1-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-phenoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-3-propan-2-ylurea		491.602	URVFCIGKBRHLNA-PMVMPFDFSA-N	CC(C)NC(=O)NCC[C@@H]1CC[C@@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3	InChI=1S/C24H33N3O6S/c1-17(2)26-24(29)25-15-14-20-10-13-22(23(16-28)33-20)27-34(30,31)21-11-8-19(9-12-21)32-18-6-4-3-5-7-18/h3-9,11-12,17,20,22-23,27-28H,10,13-16H2,1-2H3,(H2,25,26,29)/t20-,22-,23-/m0/s1	C24H33N3O6S		chebi:35618		lincs	LSM-13993;	;formula	C24H33N3O6S
chebi:79063				4,4'-diapolycopenedioate		(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenedioate	458.58970	C30H34O4	C\\C(\\C=C\\C=C(/C)\\C=C\\C=C(/C)C([O-])=O)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)C([O-])=O	4,4'-diapolycopenedioate	YMOJEHLMENKTSQ-GVCQAPIFSA-L	InChI=1S/C30H36O4/c1-23(15-9-17-25(3)19-11-21-27(5)29(31)32)13-7-8-14-24(2)16-10-18-26(4)20-12-22-28(6)30(33)34/h7-22H,1-6H3,(H,31,32)(H,33,34)/p-2/b8-7+,15-9+,16-10+,19-11+,20-12+,23-13+,24-14+,25-17+,26-18+,27-21+,28-22+		chebi:28965		metacyc	CPD-13151;	;formula	C30H34O4;	;pmid	15933032
chebi:64601				alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	C58H102N2O32R	Type III B antigen	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-Glc-(1<->1')-ceramide	N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	1324.392		chebi:24121	chebi:36642		pmid	21981750;	;formula	C58H102N2O32R
chebi:71875				9-ribosyl-trans-zeatin 5'-diphosphate		C15H23N5O11P2	9-beta-D-ribosyl-trans-zeatin 5'-diphosphate	N-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]adenosine 5'-(trihydrogen diphosphate)	9-beta-D-ribofuranosyl-trans-zeatin 5'-diphosphate	InChI=1S/C15H23N5O11P2/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(30-15)5-29-33(27,28)31-32(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,16,17,18)(H2,24,25,26)/b8-2+/t9-,11-,12-,15-/m1/s1	C\\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O	trans-zeatin 9-beta-D-ribofuranoside 5'-diphosphate	tZRDP	trans-Zeatin riboside diphosphate	511.31750	MXFPFNSSZYNJGX-HNNGNKQASA-N		chebi:37096	chebi:37038		kegg	C16429;	;pmid	15280363;	;formula	C15H23N5O11P2;	;metacyc	CPD-4204
chebi:78168				1-alkylglycerol 3-phosphate(2-)		1-alkylglycero-3-phosphate	OC(CO[*])COP([O-])([O-])=O	C3H6O6PR		chebi:78169		formula	C3H6O6PR
chebi:118637				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]-2-methoxyacetamide		328.405	InChI=1S/C16H28N2O5/c1-22-11-15(20)17-13-6-5-12(23-14(13)10-19)9-16(21)18-7-3-2-4-8-18/h12-14,19H,2-11H2,1H3,(H,17,20)/t12-,13+,14+/m0/s1	C16H28N2O5	DVRCOHXMQROJRA-BFHYXJOUSA-N	COCC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CC(=O)N2CCCCC2				lincs	LSM-30086;	;formula	C16H28N2O5
chebi:83783				(25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA(4-)		1162.12600	C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	(25S)-3beta-hydroxycholest-5-en-26-oyl-coenzyme A(4-)	ZTTWNLYNWGRGDZ-DYKZFCTDSA-J	C48H74N7O18P3S	InChI=1S/C48H78N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h10,25-28,30-35,38-40,44,56,58-59H,7-9,11-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,28+,30+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1	3beta-hydroxy-5-cholestenoyl-CoA		chebi:131622		pmid	24244004;	;formula	C48H74N7O18P3S
chebi:98861				N-[(4S,7S,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	502.561	InChI=1S/C25H34N4O7/c1-15-11-29(23(30)14-33-5)16(2)13-35-21-8-7-18(26-24(31)20-9-17(3)36-27-20)10-19(21)25(32)28(4)12-22(15)34-6/h7-10,15-16,22H,11-14H2,1-6H3,(H,26,31)/t15-,16-,22-/m0/s1	QUVWWXZLNVGVGD-WCJKSRRJSA-N	C25H34N4O7		chebi:24995		lincs	LSM-10240;	;formula	C25H34N4O7
chebi:47004				alpha-L-ribose		alpha-L-Rib	HMFHBZSHGGEWLO-NEEWWZBLSA-N	OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H]1O	150.12990	InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5+/m0/s1	C5H10O5	alpha-L-ribofuranose		chebi:47000		beilstein	8977514;	;formula	C5H10O5
chebi:121046				4-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]benzoic acid methyl ester		InChI=1S/C15H12N2O6S/c1-22-14(18)9-2-4-10(5-3-9)17-24(20,21)11-6-7-12-13(8-11)23-15(19)16-12/h2-8,17H,1H3,(H,16,19)	348.332	SSDDVTVCIMSBTR-UHFFFAOYSA-N	C15H12N2O6S	COC(=O)C1=CC=C(C=C1)NS(=O)(=O)C2=CC3=C(C=C2)NC(=O)O3				lincs	LSM-32489;	;formula	C15H12N2O6S
chebi:73968				2,3,5-trihydroxy-4-phosphonooxyadipic acid		FJYQVOPLAANXAB-UHFFFAOYSA-N	3-O-phosphonohexaric acid	290.11870	OC(C(O)C(O)=O)C(OP(O)(O)=O)C(O)C(O)=O	C6H11O11P	InChI=1S/C6H11O11P/c7-1(2(8)5(10)11)4(3(9)6(12)13)17-18(14,15)16/h1-4,7-9H,(H,10,11)(H,12,13)(H2,14,15,16)	2,3,5-trihydroxy-4-phosphonooxyhexanedioic acid		chebi:28383	chebi:7794		formula	C6H11O11P
chebi:61153				clenbuterol(1+)		CC(C)(C)[NH2+]CC(O)c1cc(Cl)c(N)c(Cl)c1	C12H19Cl2N2O	STJMRWALKKWQGH-UHFFFAOYSA-O	278.19800	InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/p+1				formula	C12H19Cl2N2O
chebi:116041				1-(4-methoxyphenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C	470.562	InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-22-12-19(8-11-21(22)24(30)29(3)14-23(16)33-5)28-25(31)27-18-6-9-20(32-4)10-7-18/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17-,23+/m0/s1	C25H34N4O5	AVBHYNTVSDLUSA-HKARXFIJSA-N		chebi:24995		lincs	LSM-27497;	;formula	C25H34N4O5
chebi:77899				(S)-averantin(1-)		CCCCC[C@H](O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O	4,5,7-trihydroxy-6-[(1S)-1-hydroxyhexyl]-9,10-dioxo-9,10-dihydroanthracen-2-olate	371.36120	C20H19O7	InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3/p-1/t12-/m0/s1	WGPOPPKSQRZUTP-LBPRGKRZSA-M	(1'S)-averantin				metacyc	CPD-10163;	;formula	C20H19O7
chebi:71325				beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-beta-D-GlcpNAc		GlcNAcbeta1-2Manalpha1-6(GlcNAcbeta1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	GlcNAcbeta(1,2)Manalpha(1,3)[GlcNAcbeta(1,2)Manalpha(1,6)]Manbeta(1,4)GlcNAcbeta(1,4)GlcNAcbeta	GlcNAcb1-2Mana1-3(GlcNAcb1-2Mana1-6)Manb1-4GlcNAcb1-4GlcNAcb	1317.20720	InChI=1S/C50H84N4O36/c1-12(61)51-23-34(72)39(20(9-59)79-44(23)77)86-47-26(54-15(4)64)35(73)40(21(10-60)84-47)87-48-38(76)41(88-50-43(37(75)30(68)19(8-58)83-50)90-46-25(53-14(3)63)33(71)28(66)17(6-56)81-46)31(69)22(85-48)11-78-49-42(36(74)29(67)18(7-57)82-49)89-45-24(52-13(2)62)32(70)27(65)16(5-55)80-45/h16-50,55-60,65-77H,5-11H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47+,48+,49+,50-/m1/s1	WYUKJASPBYYQRJ-VSJOFRJTSA-N	beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-GlcNAc-(1->4)-beta-D-GlcNAc	GlcNAcbeta1-2Manalpha1-3(GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	GlcNAcb1-2Mana1-6(GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	C50H84N4O36		chebi:62295		pmid	19443021	25568069;	;formula	C50H84N4O36
chebi:92663				acetic acid [2-[(2,5-dimethoxyanilino)-oxomethyl]phenyl] ester		CC(=O)OC1=CC=CC=C1C(=O)NC2=C(C=CC(=C2)OC)OC	C17H17NO5	315.321	WPDDCDPPSHTJDH-UHFFFAOYSA-N	InChI=1S/C17H17NO5/c1-11(19)23-15-7-5-4-6-13(15)17(20)18-14-10-12(21-2)8-9-16(14)22-3/h4-10H,1-3H3,(H,18,20)		chebi:22702		lincs	LSM-2829;	;formula	C17H17NO5
chebi:67057				lysophosphatidylcholine 20:1		LysoPC(20:1)	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	lysophosphatidylcholine(20:1)	LysoPC 20:1	549.37941	LPC(20:1)	C28H56NO7P	LPC 20:1		chebi:60479		formula	C28H56NO7P
chebi:80573				Homotrypanothione disulfide		735.87300	N[C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCCNC(=O)CNC1=O)C(O)=O	C28H49N9O10S2	RNFGJWAPSRFYAS-MUGJNUQGSA-N	InChI=1S/C28H49N9O10S2/c29-17(27(44)45)5-7-21(38)36-19-15-48-49-16-20(37-22(39)8-6-18(30)28(46)47)26(43)35-14-24(41)33-12-4-10-31-9-2-1-3-11-32-23(40)13-34-25(19)42/h17-20,31H,1-16,29-30H2,(H,32,40)(H,33,41)(H,34,42)(H,35,43)(H,36,38)(H,37,39)(H,44,45)(H,46,47)/t17-,18-,19-,20-/m0/s1		chebi:16670		kegg	C16568;	;formula	C28H49N9O10S2
chebi:2579				Alkannin beta,beta-dimethylacrylate		InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m0/s1	Alkannin beta,beta-dimethylacrylate	C21H22O6	CC(C)=CC[C@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	370.397	BATBOVZTQBLKIL-KRWDZBQOSA-N		chebi:132157		cas	5162-01-6;	;kegg	C10293;	;knapsack	C00002788;	;formula	C21H22O6
chebi:67895				corosolic acid		Corosolic acid	HFGSQOYIOKBQOW-ZSDYHTTISA-N	2alpha-Hydroxyursolic acid	InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1	Colosic acid	C30H48O4	Urs-12-en-28-oic acid, 2,3-dihydroxy-, (2alpha,3beta)-	Glucosol	472.69970	[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C				cas	4547-24-4;	;pmid	21443171	21288041	21309591;	;formula	C30H48O4
chebi:37080		chebi:35937	chebi:13721		acrylate		2-propenoate	[O-]C(=O)C=C	NIXOWILDQLNWCW-UHFFFAOYSA-M	Propenoate	acrylate	prop-2-enoate	2-propenoic acid, ion(1-)	71.05472	C3H3O2	InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1		chebi:35757		cas	10344-93-1;	;kegg	C00511;	;gmelin	323518;	;formula	C3H3O2;	;um-bbd_compid	c0113;	;beilstein	3535778	3931336
chebi:60347				alpha-Kdo-(2->4)-alpha-Kdo-OAll		JCISNAXPTBLTKI-XRXFFOJZSA-N	Kdo-(2->4)-Kdo-OAll	allyl 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosidonic acid	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OCC=C)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO	C19H30O15	allyl 3-deoxy-4-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-alpha-D-manno-oct-2-ulopyranosidonic acid	InChI=1S/C19H30O15/c1-2-3-31-18(16(27)28)5-11(13(26)15(33-18)10(24)7-21)32-19(17(29)30)4-8(22)12(25)14(34-19)9(23)6-20/h2,8-15,20-26H,1,3-7H2,(H,27,28)(H,29,30)/t8-,9-,10-,11-,12-,13-,14-,15-,18-,19-/m1/s1	498.43250	alpha-Kdo-(2->4)-alpha-Kdo-(2->OAll)				pmid	14625588;	;formula	C19H30O15
chebi:7912				panose		Panose	alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-D-Glcp	ZCLAHGAZPPEVDX-MQHGYYCBSA-N	alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->4)-D-glucopyranose	InChI=1S/C18H32O16/c19-1-5(22)9(24)16(6(23)2-20)34-18-15(30)13(28)11(26)8(33-18)4-31-17-14(29)12(27)10(25)7(3-21)32-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15+,16+,17-,18+/m0/s1	[H][C@@](O)(CO)[C@@]([H])(O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@]([H])(O)[C@@]([H])(O)C=O	C18H32O16	504.43708	O-alpha-D-Glucopyranosyl-(1.6)-O-alpha-D-glucopyranosyl-(1.4)-D-glucose				beilstein	100481;	;kegg	C00713;	;hmdb	HMDB29937;	;formula	C18H32O16;	;cas	33401-87-5;	;reaxys	100481;	;metacyc	CPD-13556;	;knapsack	C00050489;	;pmid	18025572
chebi:89189				DG(18:3(6Z,9Z,12Z)/14:0/0:0)		DAG(18:3w6/14:0)	Diacylglycerol(32:3)	JZYIYYFHNNKJMM-UAKXDPAOSA-N	Diacylglycerol	Diglyceride	Diacylglycerol(18:3n6/14:0)	InChI=1S/C35H62O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h11,13,16-17,20-21,33,36H,3-10,12,14-15,18-19,22-32H2,1-2H3/b13-11-,17-16-,21-20-/t33-/m0/s1	C35H62O5	562.865	DAG(18:3/14:0)	DG(32:3)	(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate	DAG(18:3n6/14:0)	DG(18:3n6/14:0)	1-gamma-Linolenoyl-2-myristoyl-sn-glycerol	DAG(32:3)	1-g-Linolenoyl-2-myristoyl-sn-glycerol	Diacylglycerol(18:3/14:0)	DG(18:3/14:0)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O	DG(18:3w6/14:0)	Diacylglycerol(18:3w6/14:0)		chebi:18035		hmdb	HMDB07269;	;pmid	20671299;	;formula	C35H62O5
chebi:97843				N-[(2R,4aS,12aS)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide		InChI=1S/C27H38N4O6/c1-29-9-11-31(12-10-29)25(32)16-20-4-5-22-24(37-20)17-36-23-6-3-19(15-21(23)27(34)30(22)2)28-26(33)18-7-13-35-14-8-18/h3,6,15,18,20,22,24H,4-5,7-14,16-17H2,1-2H3,(H,28,33)/t20-,22+,24-/m1/s1	CN1CCN(CC1)C(=O)C[C@H]2CC[C@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5CCOCC5)C(=O)N3C	C27H38N4O6	514.615	HKYXYLDUIXPRSO-JCTONOIOSA-N				lincs	LSM-9222;	;formula	C27H38N4O6
chebi:89209				Ethyl isobutyl ketone		5-Methylhexan-3-one	Isobutyl ethyl ketone	5-Methyl-3-hexanone	O=C(CC(C)C)CC	5-methylhexan-3-one	InChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3	114.186	2-Methyl-4-hexanone	DXVYLFHTJZWTRF-UHFFFAOYSA-N	C7H14O		chebi:17087		cas	623-56-3;	;hmdb	HMDB05841;	;pmid	17314143	5556886;	;formula	C7H14O
chebi:115387				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		468.546	C25H32N4O5	AMWULHWHNZGRQW-SAHWJRBASA-N	InChI=1S/C25H32N4O5/c1-16-13-29(25(32)21-8-6-7-11-26-21)17(2)15-34-22-10-9-19(27-18(3)30)12-20(22)24(31)28(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3		chebi:24995		lincs	LSM-26844;	;formula	C25H32N4O5
chebi:21226				L-arabinaric acid		[H][C@](O)(C(O)=O)C([H])(O)[C@@]([H])(O)C(O)=O	NPTTZSYLTYJCPR-PWNYCUMCSA-N	C5H8O7	180.11282	L-arabinaric acid	InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t2-,3-/m1/s1		chebi:22592		beilstein	1726877;	;formula	C5H8O7
chebi:29421				trihydridonitrogen(.1+)		H3N	InChI=1S/H3N/h1H3/q+1	(NH3)(.+)	[H][N+]([H])[H]	trihydridonitrogen(.1+)	FXDYOSCCLBVICI-UHFFFAOYSA-N	azaniumyl	NH3(+)	17.03056	ammoniumyl				cas	19496-55-0;	;gmelin	80;	;formula	H3N
chebi:6650				malic acid		2-Hydroxysuccinic acid	Aepfelsaeure	2-hydroxybutanedioic acid	DL-Malic acid	C4H6O5	alpha-hydroxysuccinic acid	apple acid	Malic acid	OC(CC(O)=O)C(O)=O	InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)	E296	2-Hydroxyethane-1,2-dicarboxylic acid	BJEPYKJPYRNKOW-UHFFFAOYSA-N	2-Hydroxybutanedioic acid	hydroxysuccinic acid	134.08744	hydroxybutanedioic acid	H2mal		chebi:50263	chebi:66873		wikipedia	Malic_acid;	;beilstein	1723539;	;kegg	C00711	D04843;	;hmdb	HMDB00744;	;formula	C4H6O5;	;gmelin	3325;	;cas	6915-15-7;	;reaxys	1723539;	;pmid	17896933	15767321	19743855	17439666	22411507	17190852;	;metacyc	RS-Malate
chebi:58291				1D-1-guanidiniumyl-1-deoxy-3-dehydro-scyllo-inositol(1+)		MMPAYJAQJWVMJV-URDJKYRMSA-O	1D-1-guanidiniumyl-1-deoxy-3-dehydro-scyllo-inositol cation	C7H14N3O5	NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O	InChI=1S/C7H13N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-4,6,11-13,15H,(H4,8,9,10)/p+1/t1-,2-,3+,4+,6-/m0/s1	amino{[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxy-5-oxocyclohexyl]amino}methaniminium	1D-1-guanidiniumyl-1-deoxy-3-dehydro-scyllo-inositol	220.20320		chebi:60251		formula	C7H14N3O5
chebi:108084				1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-piperidinyl]-5-fluorobenzotriazole		C19H19FN4O4S	InChI=1S/C19H19FN4O4S/c20-13-1-3-17-16(11-13)21-22-24(17)14-5-7-23(8-6-14)29(25,26)15-2-4-18-19(12-15)28-10-9-27-18/h1-4,11-12,14H,5-10H2	C1CN(CCC1N2C3=C(C=C(C=C3)F)N=N2)S(=O)(=O)C4=CC5=C(C=C4)OCCO5	KVZMPQNPWLPBGJ-UHFFFAOYSA-N	418.444				lincs	LSM-19461;	;formula	C19H19FN4O4S
chebi:57283				N(alpha)-methyl-L-tryptophan zwitterion		C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O	(2S)-3-(1H-indol-3-yl)-2-(methylazaniumyl)propanoate	CZCIKBSVHDNIDH-NSHDSACASA-N	218.25180	N(alpha)-methyl-L-tryptophan	C12H14N2O2	InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1				formula	C12H14N2O2
chebi:82995				(3Z)-dodec-3-en-1-yl sulfate		C12H23O4S	OXZPGZPXSCUIQZ-KTKRTIGZSA-M	263.37400	(3Z)-dodec-3-en-1-yl sulfate	InChI=1S/C12H24O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h9-10H,2-8,11-12H2,1H3,(H,13,14,15)/p-1/b10-9-	CCCCCCCC\\C=C/CCOS([O-])(=O)=O		chebi:58958		pmid	18175994;	;formula	C12H23O4S;	;reaxys	15864356
chebi:110140				LSM-21567		CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3CCCCC3)C)[C@@H](C)CO	478.647	C25H38N2O5S	InChI=1S/C25H38N2O5S/c1-5-9-20-12-13-24-22(14-20)32-23(16-26(4)25(29)21-10-7-6-8-11-21)18(2)15-27(19(3)17-28)33(24,30)31/h5,9,12-14,18-19,21,23,28H,6-8,10-11,15-17H2,1-4H3/t18-,19-,23-/m0/s1	DIUXSDCPAZQGFR-YDHSSHFGSA-N				lincs	LSM-21567;	;formula	C25H38N2O5S
chebi:92414				1-(3-fluorophenyl)-N-[(3-fluorophenyl)methylideneamino]methanimine		C14H10F2N2	InChI=1S/C14H10F2N2/c15-13-5-1-3-11(7-13)9-17-18-10-12-4-2-6-14(16)8-12/h1-10H	244.240	YYMCVDNIIFNDJK-UHFFFAOYSA-N	C1=CC(=CC(=C1)F)C=NN=CC2=CC(=CC=C2)F				lincs	LSM-2515;	;formula	C14H10F2N2
chebi:105854				N-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)-oxomethyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]thio]acetamide		COC1=CC=CC=C1NC2=NN=C(S2)SCC(=O)NC(=O)NC3=CC4=C(C=C3)OCCO4	InChI=1S/C20H19N5O5S2/c1-28-14-5-3-2-4-13(14)22-19-24-25-20(32-19)31-11-17(26)23-18(27)21-12-6-7-15-16(10-12)30-9-8-29-15/h2-7,10H,8-9,11H2,1H3,(H,22,24)(H2,21,23,26,27)	JRQHJDMVYPZDRI-UHFFFAOYSA-N	473.528	C20H19N5O5S2				lincs	LSM-17215;	;formula	C20H19N5O5S2
chebi:107367				9-methyl-6H-benzo[c][1,2]benzothiazine 5,5-dioxide		KWNZYAUOWBBMJN-UHFFFAOYSA-N	245.299	C13H11NO2S	InChI=1S/C13H11NO2S/c1-9-6-7-12-11(8-9)10-4-2-3-5-13(10)17(15,16)14-12/h2-8,14H,1H3	CC1=CC2=C(C=C1)NS(=O)(=O)C3=CC=CC=C32				lincs	LSM-18721;	;formula	C13H11NO2S
chebi:95701				4,4,4-trifluoro-N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C20H32F3N5O4/c1-14-9-28(15(2)12-29)19(31)5-4-8-27-10-16(24-25-27)13-32-17(14)11-26(3)18(30)6-7-20(21,22)23/h10,14-15,17,29H,4-9,11-13H2,1-3H3/t14-,15-,17-/m0/s1	CMMUKIKJYLMGMW-ZOBUZTSGSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)CCC(F)(F)F)N=N2)[C@@H](C)CO	463.495	C20H32F3N5O4		chebi:24995		lincs	LSM-7080;	;formula	C20H32F3N5O4
chebi:51782				(Z)-hex-2-en-4-ynal		[H]C(=O)\\C=C/C#CC	InChI=1S/C6H6O/c1-2-3-4-5-6-7/h4-6H,1H3/b5-4-	(2Z)-hex-2-en-4-ynal	94.11124	NTDJURCPQZXMKS-PLNGDYQASA-N	C6H6O		chebi:51780		beilstein	2203518;	;formula	C6H6O
chebi:103245				LSM-14589		C23H23F3N4O4	476.449	InChI=1S/C23H23F3N4O4/c1-2-4-13-6-7-17-18-15(10-29(17)21(13)33)16(11-31)19(20(32)28-12-23(24,25)26)30(18)22(34)14-5-3-8-27-9-14/h2-9,15-16,18-19,31H,10-12H2,1H3,(H,28,32)/t15-,16-,18+,19-/m0/s1	CC=CC1=CC=C2[C@H]3[C@@H](CN2C1=O)[C@@H]([C@H](N3C(=O)C4=CN=CC=C4)C(=O)NCC(F)(F)F)CO	HTNUCZUVQLGPFO-DKKFBQAASA-N		chebi:22475		lincs	LSM-14589;	;formula	C23H23F3N4O4
chebi:74779				aluminium sulfate octadecahydrate		cake alum octadecahydrate	aluminium(III) sulfate octadecahydrate	aluminium sulfate.18H2O	AMVQGJHFDJVOOB-UHFFFAOYSA-H	patent alum	aluminium sulfate--water (1/18)	InChI=1S/2Al.3H2O4S.18H2O/c;;3*1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;3*(H2,1,2,3,4);18*1H2/q2*+3;;;;;;;;;;;;;;;;;;;;;/p-6	aluminum sulfate.18H2O	Al2H36O30S3	dialuminium sulfate octadecahydrate	666.42600	aluminum(III) sulfate octadecahydrate	O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O	cake alum	dialuminum sulfate octadecahydrate	Al2(SO4)3.18H2O				cas	7784-31-8;	;reaxys	14744192;	;formula	Al2H36O30S3
chebi:110021				N-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		QKGFYTRNDUTRSH-MCEYFSPLSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@@H](C)CO	C29H37N3O6S	InChI=1S/C29H37N3O6S/c1-21-18-32(22(2)20-33)39(36,37)27-7-6-23(8-13-29(35)11-4-5-12-29)16-25(27)38-26(21)19-31(3)28(34)17-24-9-14-30-15-10-24/h6-7,9-10,14-16,21-22,26,33,35H,4-5,11-12,17-20H2,1-3H3/t21-,22-,26-/m0/s1	555.688		chebi:35618		lincs	LSM-21448;	;formula	C29H37N3O6S
chebi:94476				(1R,4S,5'R,6'R,10S,11R,12R,14R,15R,16S,18R,19S,20R,25S,26R,27S,29S)-4-ethyl-11,15,19-trihydroxy-6'-[(2S)-2-hydroxypropyl]-5',10,12,14,16,18,20,26,29-nonamethylspiro[24,28-dioxabicyclo[23.3.1]nonacosa-5,7,21-triene-27,2'-oxane]-13,17,23-trione		CMMLZMMKTYEOKV-LMBDXJSXSA-N	775.065	C45H74O10	InChI=1S/C45H74O10/c1-12-35-17-15-13-14-16-26(3)39(48)30(7)41(50)32(9)43(52)33(10)42(51)31(8)40(49)27(4)18-21-38(47)53-44-29(6)36(20-19-35)54-45(34(44)11)23-22-25(2)37(55-45)24-28(5)46/h13-15,17-18,21,25-37,39-40,43-44,46,48-49,52H,12,16,19-20,22-24H2,1-11H3/t25-,26+,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,39-,40+,43-,44+,45-/m1/s1	CC[C@H]1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)C=C[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@H]([C@@H]([C@H](CC=CC=C1)C)O)C)C)O)C)C)O)C)C		chebi:25106		lincs	LSM-5230;	;formula	C45H74O10
chebi:70247				Cimiracemoside D		[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)[C@@H](C[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2)OC(C)=O	HZIBYJCDCHVSPK-RKUDFBBFSA-N	C37H58O11	InChI=1S/C37H58O11/c1-17-13-20-28(32(5,6)43)48-37(47-20)27(17)34(8)24(45-18(2)38)14-36-16-35(36)12-11-23(46-29-26(41)25(40)19(39)15-44-29)31(3,4)21(35)9-10-22(36)33(34,7)30(37)42/h17,19-30,39-43H,9-16H2,1-8H3/t17-,19+,20-,21+,22+,23+,24-,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1	678.84980				chemspider	10242586;	;pmid	21082802;	;formula	C37H58O11
chebi:67562				paraminabeolide C		InChI=1S/C30H42O6/c1-16-17(2)28(34)36-27(16)26(33)18(3)23-8-9-25-22-7-6-20-14-21(32)10-12-29(20,5)24(22)11-13-30(23,25)15-35-19(4)31/h10,12,14,16-18,22-27,33H,6-9,11,13,15H2,1-5H3/t16-,17-,18+,22-,23-,24+,25+,26+,27-,29+,30+/m1/s1	498.65090	CFLDASSGYNALJR-DYJDMTRPSA-N	(22S,23R,25R)-22-hydroxy-3,26-dioxo-23,26-epoxyergosta-1,4-dien-18-yl acetate	C30H42O6	C[C@H]([C@H](O)[C@@H]1OC(=O)[C@H](C)[C@H]1C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12COC(C)=O		chebi:37581	chebi:35681	chebi:77166	chebi:74716	chebi:47622		reaxys	21534309;	;formula	C30H42O6;	;pmid	21425785
chebi:87815				beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc		[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O[C@@H]3[C@@H]([C@@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(C)=O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)O[C@H]8[C@@H]([C@H](C(O[C@@H]8CO[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O)O	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-glucopyranose	beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[beta-D-GlcNAc-(1->4)]-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-D-GlcNAc	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-glucopyranose	N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine	GlcNAcb1-2Mana1-6(GlcNAcb1-4)(GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4(Fuca1-6)GlcNAc	C64H107N5O45	GlcNAcbeta1-2Manalpha1-6(GlcNAcbeta1-4)(GlcNAcbeta1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4(Fucalpha1-6)GlcNAc	1666.543	LGIFPLOCVVLNMS-DHXHIZFVSA-N	InChI=1S/C64H107N5O45/c1-15-34(81)45(92)48(95)61(100-15)98-13-27-51(43(90)29(56(97)101-27)65-16(2)76)109-60-33(69-20(6)80)44(91)50(26(12-75)107-60)110-62-49(96)53(112-64-55(47(94)39(86)25(11-74)106-64)114-59-32(68-19(5)79)42(89)37(84)23(9-72)104-59)52(111-57-30(66-17(3)77)40(87)35(82)21(7-70)102-57)28(108-62)14-99-63-54(46(93)38(85)24(10-73)105-63)113-58-31(67-18(4)78)41(88)36(83)22(8-71)103-58/h15,21-64,70-75,81-97H,7-14H2,1-6H3,(H,65,76)(H,66,77)(H,67,78)(H,68,79)(H,69,80)/t15-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50+,51+,52+,53+,54-,55-,56?,57-,58-,59-,60-,61+,62-,63-,64+/m0/s1				pmid	25568069;	;formula	C64H107N5O45
chebi:35089				p-Aminosalicylic acid methyl ester		p-Aminosalicylic acid methyl ester	167.162	C8H9NO3	QQOXBFUTRLDXDP-UHFFFAOYSA-N	COC(=O)c1ccc(N)cc1O	InChI=1S/C8H9NO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,9H2,1H3				cas	4136-97-4;	;kegg	C14170;	;formula	C8H9NO3
chebi:35255		chebi:23143	chebi:34628		chloroform		Trichlormethan	119.37674	InChI=1S/CHCl3/c2-1(3)4/h1H	CHCl3	1,1,1-trichloromethane	chloroforme	[H]C(Cl)(Cl)Cl	Chloroform	HEDRZPFGACZZDS-UHFFFAOYSA-N	trichloromethane	chloroform	chloroformium pro narcosi				wikipedia	Chloroform;	;um-bbd_compid	c0595;	;pdbechem	MCH;	;kegg	C13827;	;formula	CHCl3	119.37674;	;cas	67-66-3;	;metacyc	CPD-843;	;reaxys	1731042;	;beilstein	1731042;	;hmdb	HMDB29596;	;gmelin	1837;	;lincs	LSM-37229;	;pmid	10379014	8476536	23093177	15583552	20051454	8625290	21850127
chebi:15994		chebi:40140	chebi:20639	chebi:2137	chebi:12168		5alpha-androstane-3,17-dione		288.42442	InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1	5alpha-androstane-3,17-dione	5alpha-Androstane-3,17-dione	[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2	Androstanedione	RAJWOBJTTGJROA-WZNAKSSCSA-N	C19H28O2		chebi:22542		drugbank	DB01561;	;kegg	C00674;	;hmdb	HMDB00899;	;formula	C19H28O2;	;lipid_maps_instance	LMST02020085;	;cas	846-46-8;	;metacyc	CPD-342;	;pdbechem	5SD;	;pmid	3702464	22064602;	;reaxys	2218898
chebi:88413				2-Heptene		98.186	C/C(=C(\\CCCC)/[H])/[H]	(2Z)-hept-2-ene	OTTZHAVKAVGASB-HYXAFXHYSA-N	InChI=1S/C7H14/c1-3-5-7-6-4-2/h3,5H,4,6-7H2,1-2H3/b5-3-	C7H14				hmdb	HMDB61892;	;pmid	17314143	24421258	4729570	819968;	;formula	C7H14
chebi:97250				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(2-morpholin-4-ylacetyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C27H40N4O6/c1-18-14-31(25(32)16-30-9-11-36-12-10-30)19(2)17-37-23-8-7-21(28-26(33)20-5-6-20)13-22(23)27(34)29(3)15-24(18)35-4/h7-8,13,18-20,24H,5-6,9-12,14-17H2,1-4H3,(H,28,33)/t18-,19+,24-/m0/s1	C27H40N4O6	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN4CCOCC4	516.631	UGPRBZOFAYTTOL-GLDPYIMESA-N		chebi:24995		lincs	LSM-8629;	;formula	C27H40N4O6
chebi:83279				3-iodoprop-2-yn-1-yl butylcarbamate		IPBC	281.09090	InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)	iodocarbe	butyl-3-iodo-2-propynylcarbamate	Troysan polyphase anti-mildew	3-iodoprop-2-ynyl butylcarbamate	CCCCNC(=O)OCC#CI	iodocarb	C8H12INO2	3-iodo-2-propynyl butylcarbamate	3-iodo-2-propyn-1-yl N-butylcarbamate	Iodopropynyl butylcarbamate	Woodlife	WYVVKGNFXHOCQV-UHFFFAOYSA-N	Troysan KK-108A	3-iodoprop-2-yn-1-yl butylcarbamate		chebi:73474	chebi:23003	chebi:87061		cas	55406-53-6;	;pesticides	iodocarb;	;wikipedia	Iodopropynyl_butylcarbamate;	;pmid	16854476	12022126	23869727	11011936	15377347	23514087;	;formula	C8H12INO2
chebi:28671		chebi:25824	chebi:10623		cuminaldehyde		Cumaldehyde	4-Isopropylbenzaldehyde	C10H12O	4-(propan-2-yl)benzaldehyde	InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3	p-Isopropylbenzaldehyde	WTWBUQJHJGUZCY-UHFFFAOYSA-N	CC(C)c1ccc(C=O)cc1	Cumic aldehyde	Cuminyl aldehyde	p-Cumic aldehyde	p-Isopropylbenzenecarboxaldehyde	Cuminic aldehyde	148.20170		chebi:22698		wikipedia	Cuminaldehyde;	;kegg	C06577;	;hmdb	HMDB02214;	;formula	C10H12O;	;cas	122-03-2;	;reaxys	636547;	;pmid	23564737	24507878	23865423	22746406	23507295	21338771;	;knapsack	C00003039;	;metacyc	CPD-1003
chebi:106638				N-[(5S,6S,9R)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		C28H36FN5O5S	573.682	InChI=1S/C28H36FN5O5S/c1-19-13-34(14-21-7-6-8-22(29)11-21)20(2)17-39-25-12-23(31-40(36,37)27-16-32(3)18-30-27)9-10-24(25)28(35)33(4)15-26(19)38-5/h6-12,16,18-20,26,31H,13-15,17H2,1-5H3/t19-,20+,26+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)F	UCVSNTHCJARTNZ-OUDXUNEISA-N		chebi:24995		lincs	LSM-17996;	;formula	C28H36FN5O5S
chebi:110406				2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		C24H30N4O5	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CN=CC=C4	454.520	InChI=1S/C24H30N4O5/c1-28(2)13-23(31)27-16-5-6-20-18(8-16)19-9-17(32-21(14-29)24(19)33-20)10-22(30)26-12-15-4-3-7-25-11-15/h3-8,11,17,19,21,24,29H,9-10,12-14H2,1-2H3,(H,26,30)(H,27,31)/t17-,19-,21+,24+/m1/s1	DYFXALJZQJAGQY-GOSIJUEPSA-N		chebi:22475		lincs	LSM-21854;	;formula	C24H30N4O5
chebi:75445				1-oleoyl-2-lauroyl-sn-glycerol		CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\\C=C/CCCCCCCC	1-(9Z)-octadecenoyl-2-dodecanoyl-sn-glycerol	C33H62O5	InChI=1S/C33H62O5/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(35)37-30-31(29-34)38-33(36)28-26-24-22-19-12-10-8-6-4-2/h15-16,31,34H,3-14,17-30H2,1-2H3/b16-15-/t31-/m0/s1	DG (18:1(9Z)/12:0/0:0)	AGAMVXPICIDWRL-WQUIGTGHSA-N	(2S)-2-(dodecanoyloxy)-3-hydroxypropyl (9Z)-octadec-9-enoate	538.84240		chebi:17815	chebi:87659		formula	C33H62O5
chebi:69328				(1S,2R,5R,6S,7S,8S,10R)-6-hydroxy-2-methoxy-4-oxopseudoguai-11(13)-en-12,8-olide		CO[C@@H]1CC(=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)C(=C)[C@H]1[C@@H]2O	InChI=1S/C16H22O5/c1-7-5-9-12(8(2)15(19)21-9)14(18)16(3)11(17)6-10(20-4)13(7)16/h7,9-10,12-14,18H,2,5-6H2,1,3-4H3/t7-,9+,10-,12-,13-,14+,16-/m1/s1	294.34290	C16H22O5	(3aS,4S,4aR,7R,7aS,8R,9aS)-4-hydroxy-7-methoxy-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione	FAIKGOKPMORPNZ-HFOVEJHBSA-N		chebi:37581	chebi:3992	chebi:35681	chebi:25698	chebi:76704		reaxys	21902553;	;formula	C16H22O5;	;pmid	21894898
chebi:86823				lignin cw compound-3002		COC=1C=C(C=C(C1O)OC)C2C3C(C(C4=CC(=C(C(=C4)OC)O)OC)OC3=O)C(=O)O2	446.121296904	C22H22O10	InChI=1S/C22H22O10/c1-27-11-5-9(6-12(28-2)17(11)23)19-15-16(22(26)31-19)20(32-21(15)25)10-7-13(29-3)18(24)14(8-10)30-4/h5-8,15-16,19-20,23-24H,1-4H3	SOYZXRMXOYGADU-UHFFFAOYSA-N				formula	C22H22O10
chebi:60579				calcium oxalate		InChI=1S/C2H2O4.Ca/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2	[Ca++].[O-]C(=O)C([O-])=O	calcium oxalate	C2CaO4	128.09700	QXDMQSPYEZFLGF-UHFFFAOYSA-L				cas	563-72-4;	;kegg	C17478;	;reaxys	3915709;	;formula	C2CaO4
chebi:74696				1-octadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate(2-)		NLVQCMNLQFFKPE-WMHOIYFHSA-L	(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecanoyloxy)propyl phosphate	C37H69O8P	InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34H2,1-2H3,(H2,40,41,42)/p-2/b16-14-/t35-/m1/s1	[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\\C=C/CCCCCC	672.91270	PA(18:0/16:1(9Z))	1-stearoyl-2-palmitoleoyl-sn-glycero-3-phosphate(2-)		chebi:58608		formula	C37H69O8P
chebi:78429				1-alkyl-2-acyl-3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol(1-)		1-O-alkyl-2-acyl-3-(beta-D-3-sulfogalactosyl)-sn-glycerol	OC[C@H]1O[C@@H](OC[C@@H](CO[*])OC([*])=O)[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H]1O	C10H15O12SR2	359.28400		chebi:58958		formula	C10H15O12SR2
chebi:38582				difluorobenzene		C6H4F2	Difluorbenzol	difluorobenzene	difluorobenzenes				formula	C6H4F2
chebi:129139				[(3aS,4S,9bS)-8-[2-(2-methoxyphenyl)ethynyl]-1-[(1-methyl-4-imidazolyl)sulfonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		InChI=1S/C25H26N4O4S/c1-28-14-24(26-16-28)34(31,32)29-12-11-19-22(15-30)27-21-10-8-17(13-20(21)25(19)29)7-9-18-5-3-4-6-23(18)33-2/h3-6,8,10,13-14,16,19,22,25,27,30H,11-12,15H2,1-2H3/t19-,22+,25-/m0/s1	478.565	IXMYRMGVQVDYKV-SWHJIRTISA-N	CN1C=C(N=C1)S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C#CC5=CC=CC=C5OC)N[C@@H]3CO	C25H26N4O4S				lincs	LSM-40690;	;formula	C25H26N4O4S
chebi:8242				Pipobroman		Pipobroman	C10H16Br2N2O2	BrCCC(=O)N1CCN(CC1)C(=O)CCBr	NJBFOOCLYDNZJN-UHFFFAOYSA-N	InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2	356.054		chebi:26114		cas	54-91-1;	;kegg	C07362	D00467;	;formula	C10H16Br2N2O2
chebi:123126				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		C30H33N3O6	HXJPIEDLBOYUCY-FCUVHQDBSA-N	531.601	InChI=1S/C30H33N3O6/c1-18(19-6-4-3-5-7-19)31-28(35)16-23-15-25-24-14-21(10-13-26(24)39-29(25)27(17-34)38-23)33-30(36)32-20-8-11-22(37-2)12-9-20/h3-14,18,23,25,27,29,34H,15-17H2,1-2H3,(H,31,35)(H2,32,33,36)/t18-,23+,25+,27-,29-/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)OC				lincs	LSM-34568;	;formula	C30H33N3O6
chebi:76909				(2E,13Z)-icosadienoyl-CoA		InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h9-10,20-21,28-30,34-36,40,51-52H,4-8,11-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b10-9-,21-20+/t30-,34-,35-,36+,40-/m1/s1	UODBMTONMVKPGP-XGJFVXMKSA-N	2trans,13cis-eicosadienoyl-CoA	2trans,13cis-icosadienoyl-CoA	(2E,13Z)-icosadienoyl-coenzyme A	2trans,13cis-eicosadienoyl-coenzyme A	1058.01700	C41H70N7O17P3S	(2E,13Z)-eicosadienoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,13Z)-icosa-2,13-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(2E,13Z)-eicosadienoyl-coenzyme A	CCCCCC\\C=C/CCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	2trans,13cis-icosadienoyl-coenzyme A		chebi:33184	chebi:50998	chebi:85348		formula	C41H70N7O17P3S
chebi:85322				[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydropyrazol-1-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone		AC1N7IQ9	IXBONFUZSBFCIX-UHFFFAOYSA-N	[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone	[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone	C19H13F6N5O2	STK960556	CC1=NN(C(=O)c2cc3nc(cc(n3n2)C(F)(F)F)-c2ccccc2)C(O)(C1)C(F)(F)F	MolPort-002-796-938	AGN-PC-0JZ40J	InChI=1S/C19H13F6N5O2/c1-10-9-17(32,19(23,24)25)30(27-10)16(31)13-8-15-26-12(11-5-3-2-4-6-11)7-14(18(20,21)22)29(15)28-13/h2-8,32H,9H2,1H3	457.32920		chebi:26878		pmid	21390037;	;formula	C19H13F6N5O2
chebi:80609				6-Methylthiopurine 5'-monophosphate ribonucleotide		C11H15N4O7PS	BMYFUCYXRGTQQL-IOSLPCCCSA-N	CSc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	6-Methylthioinosine-5'-monophosphate	378.29800	InChI=1S/C11H15N4O7PS/c1-24-10-6-9(12-3-13-10)15(4-14-6)11-8(17)7(16)5(22-11)2-21-23(18,19)20/h3-5,7-8,11,16-17H,2H2,1H3,(H2,18,19,20)/t5-,7-,8-,11-/m1/s1				cas	7021-52-5;	;kegg	C16615;	;formula	C11H15N4O7PS
chebi:79737				iprobenfos		CC(C)OP(=O)(OC(C)C)SCc1ccccc1	S-benzyl O,O-dipropan-2-yl phosphorothioate	O,O-Diisopropyl S-benzyl phosphorothioate	288.34300	Phosphorothioic acid, S-benzyl O,O-diisopropyl ester	S-Benzyl diisopropyl phosphorothioate	Kitazin P	S-Benzyl O,O-diisopropyl thiophosphate	InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3	S-Benzyl O,O-diisopropyl phosphorothioate	FCOAHACKGGIURQ-UHFFFAOYSA-N	C13H21O3PS	O,O-Bis(1-methylethyl) S-(phenylmethyl)phosphorothioate	O,O-DIIsopropyl S-benzyl thiophosphate				pesticides	iprobenfos;	;kegg	C15230;	;hmdb	HMDB31768;	;formula	C13H21O3PS;	;cas	26087-47-8;	;patent	CN101569313	CN1930986	CN101647467;	;reaxys	1974687;	;pmid	16235270	21674152
chebi:57845				preuroporphyrinogen(8-)		846.74630	OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O	preuroporphyrinogen octaanion	3,8,13,18-tetrakis(carboxylatomethyl)-19-(hydroxymethyl)bilane-2,7,12,17-tetrapropanoate	InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8	WDFJYRZCZIUBPR-UHFFFAOYSA-F	C40H38N4O17				formula	C40H38N4O17
chebi:123160				N4-(4-fluorophenyl)-N5-(2-nitrophenyl)-1H-imidazole-4,5-dicarboxamide		C17H12FN5O4	C1=CC=C(C(=C1)NC(=O)C2=C(N=CN2)C(=O)NC3=CC=C(C=C3)F)[N+](=O)[O-]	InChI=1S/C17H12FN5O4/c18-10-5-7-11(8-6-10)21-16(24)14-15(20-9-19-14)17(25)22-12-3-1-2-4-13(12)23(26)27/h1-9H,(H,19,20)(H,21,24)(H,22,25)	NKOGVOYFHSQZEN-UHFFFAOYSA-N	369.307				lincs	LSM-34602;	;formula	C17H12FN5O4
chebi:78093				octatriacontatetraenoate		[O-]C([*])=O	octatriacontatetraenoate	555.9374	C38H67O2		chebi:76567	chebi:58950		formula	C38H67O2
chebi:29851				phenylarsonic acid		C6H7AsO3	monophenylarsonic acid	PhAsO(OH)2	benzenearsonic acid	InChI=1S/C6H7AsO3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)	phenylarsonic acid	202.03958	O[As](O)(=O)c1ccccc1	LVKZSFMYNWRPJX-UHFFFAOYSA-N				cas	98-05-5;	;beilstein	2935741;	;gmelin	131185;	;formula	C6H7AsO3
chebi:3164				Bracteoline		PLEOQAHCVRVCDL-ZDUSSCGKSA-N	InChI=1S/C19H21NO4/c1-20-5-4-10-7-16(24-3)19(22)18-12-9-14(21)15(23-2)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1	C19H21NO4	COc1cc2C[C@@H]3N(C)CCc4cc(OC)c(O)c(-c2cc1O)c34	Bracteoline	327.375				cas	25651-04-1;	;kegg	C09366;	;knapsack	C00027305	C00001823;	;formula	C19H21NO4
chebi:120944				2-(3-fluoroanilino)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile		C1=CC(=CC(=C1)F)NC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N	301.297	QUYUSYKRTLHZPF-UHFFFAOYSA-N	C14H8FN3O2S	InChI=1S/C14H8FN3O2S/c15-7-2-1-3-8(4-7)17-14-9(6-16)12-13(21-14)10(19)5-11(20)18-12/h1-5,17H,(H2,18,19,20)				lincs	LSM-32387;	;formula	C14H8FN3O2S
chebi:111427				4-[[3-(diethylamino)propylamino]methylidene]-2-(2,6-dimethylphenyl)isoquinoline-1,3-dione		C25H31N3O2	InChI=1S/C25H31N3O2/c1-5-27(6-2)16-10-15-26-17-22-20-13-7-8-14-21(20)24(29)28(25(22)30)23-18(3)11-9-12-19(23)4/h7-9,11-14,17,26H,5-6,10,15-16H2,1-4H3	CRVGULJJFAQILD-UHFFFAOYSA-N	CCN(CC)CCCNC=C1C2=CC=CC=C2C(=O)N(C1=O)C3=C(C=CC=C3C)C	405.533				lincs	LSM-22883;	;formula	C25H31N3O2
chebi:59494				beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp		beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose	Manbeta1-2Manbeta1-2Manalpha1-2Manalpha1-2Manalpha	LPUCVGTXBQBBNA-ZPTICZJCSA-N	beta-D-Man-(1->2)-beta-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man	beta-D-mannosyl-(1->2)-beta-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannose	C30H52O26	LM5	828.71830	InChI=1S/C30H52O26/c31-1-6-12(37)17(42)22(26(47)48-6)53-28-24(19(44)14(39)8(3-33)50-28)55-30-25(20(45)15(40)10(5-35)52-30)56-29-23(18(43)13(38)9(4-34)51-29)54-27-21(46)16(41)11(36)7(2-32)49-27/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29+,30-/m1/s1	OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O				pmid	12787022;	;formula	C30H52O26
chebi:121354				2-[(6-butoxy-3-pyridinyl)amino]-4-chlorobenzoic acid		InChI=1S/C16H17ClN2O3/c1-2-3-8-22-15-7-5-12(10-18-15)19-14-9-11(17)4-6-13(14)16(20)21/h4-7,9-10,19H,2-3,8H2,1H3,(H,20,21)	320.771	C16H17ClN2O3	VJFNMPCCIPJOHB-UHFFFAOYSA-N	CCCCOC1=NC=C(C=C1)NC2=C(C=CC(=C2)Cl)C(=O)O		chebi:22495		lincs	LSM-32797;	;formula	C16H17ClN2O3
chebi:118771				N-[(2R,3S,6R)-6-[2-(4-cyclopropyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzenesulfonamide		C1C[C@@H]([C@@H](O[C@H]1CCN2C=C(N=N2)C3CC3)CO)NS(=O)(=O)C4=CC=C(C=C4)F	DBHQDXKAYSPQOJ-AYBZRNKSSA-N	InChI=1S/C19H25FN4O4S/c20-14-3-6-16(7-4-14)29(26,27)22-17-8-5-15(28-19(17)12-25)9-10-24-11-18(21-23-24)13-1-2-13/h3-4,6-7,11,13,15,17,19,22,25H,1-2,5,8-10,12H2/t15-,17+,19+/m1/s1	424.491	C19H25FN4O4S				lincs	LSM-30220;	;formula	C19H25FN4O4S
chebi:95229				(5R)-5-methylimidazolidine-2,4-dione		InChI=1S/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)/t2-/m1/s1	VMAQYKGITHDWKL-UWTATZPHSA-N	C[C@@H]1C(=O)NC(=O)N1	C4H6N2O2	114.103				lincs	LSM-6535;	;formula	C4H6N2O2
chebi:46924				1,3-dioxane		C4H8O2	dihydro-m-dioxin	88.10512	1,3-dioxacyclohexane	C1COCOC1	InChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2	trimethylene glycol methylene ether	1,3-dioxane	VDFVNEFVBPFDSB-UHFFFAOYSA-N	1,3-propanediol formal	m-dioxane	meta-dioxane		chebi:46923		beilstein	102532;	;cas	505-22-6;	;formula	C4H8O2
chebi:93539				3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropanamide		InChI=1S/C17H23N3O2/c1-5-18-14(21)10-11-15-19-16(20-22-15)12-6-8-13(9-7-12)17(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,18,21)	C17H23N3O2	301.384	GIJYGRLHNVZBPZ-UHFFFAOYSA-N	CCNC(=O)CCC1=NC(=NO1)C2=CC=C(C=C2)C(C)(C)C				lincs	LSM-3972;	;formula	C17H23N3O2
chebi:72538				sphingomyelin 44:1		SM(44:1)	sphingomyelin(44:1)	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	SM 44:1	842.7240304	C49H99N2O6P		chebi:64583		formula	C49H99N2O6P
chebi:123704				N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-1-methyl-4-imidazolesulfonamide		505.632	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	C24H35N5O5S	KTPUHGRRTQXBGV-JLHGSKIFSA-N	InChI=1S/C24H35N5O5S/c1-16-10-29(17(2)14-30)24(31)20-9-19(26-35(32,33)23-13-28(4)15-25-23)7-8-21(20)34-22(16)12-27(3)11-18-5-6-18/h7-9,13,15-18,22,26,30H,5-6,10-12,14H2,1-4H3/t16-,17+,22+/m1/s1		chebi:35358		lincs	LSM-35146;	;formula	C24H35N5O5S
chebi:122934				2-[(1S,3R,4aS,9aR)-6-[(2-cyclopropyl-1-oxoethyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)O	C19H23NO6	361.390	InChI=1S/C19H23NO6/c21-9-16-19-14(7-12(25-16)8-18(23)24)13-6-11(3-4-15(13)26-19)20-17(22)5-10-1-2-10/h3-4,6,10,12,14,16,19,21H,1-2,5,7-9H2,(H,20,22)(H,23,24)/t12-,14+,16+,19-/m1/s1	WISUKBIGDPLILZ-BDOZRKEQSA-N				lincs	LSM-34377;	;formula	C19H23NO6
chebi:120342				2-[(2S,3R,6R)-3-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-chlorophenyl)methyl]acetamide		InChI=1S/C23H24ClN3O6/c24-15-3-1-14(2-4-15)11-25-22(29)10-17-6-7-18(21(12-28)33-17)27-23(30)26-16-5-8-19-20(9-16)32-13-31-19/h1-9,17-18,21,28H,10-13H2,(H,25,29)(H2,26,27,30)/t17-,18+,21+/m0/s1	C1OC2=C(O1)C=C(C=C2)NC(=O)N[C@@H]3C=C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl	C23H24ClN3O6	BPRQWUDNJJKTKY-WAOWUJCRSA-N	473.907				lincs	LSM-31785;	;formula	C23H24ClN3O6
chebi:102906				2-[(3R,6aR,8S,10aR)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone		UZQWVSGPDQQYNK-MBDNFAEBSA-N	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3CC4=CC(=CC=C4)F)O	C23H34FN3O4	435.533	InChI=1S/C23H34FN3O4/c1-25-7-9-26(10-8-25)23(29)12-20-5-6-21-22(31-20)16-30-15-19(28)14-27(21)13-17-3-2-4-18(24)11-17/h2-4,11,19-22,28H,5-10,12-16H2,1H3/t19-,20+,21-,22+/m1/s1				lincs	LSM-14252;	;formula	C23H34FN3O4
chebi:112845				5-[(4-phenyl-1-piperazinyl)-thiophen-2-ylmethyl]-6-thiazolo[3,2-b][1,2,4]triazolol		C19H19N5OS2	CYRXMHKMPVFLBA-UHFFFAOYSA-N	397.520	C1CN(CCN1C2=CC=CC=C2)C(C3=CC=CS3)C4=C(N5C(=NC=N5)S4)O	InChI=1S/C19H19N5OS2/c25-18-17(27-19-20-13-21-24(18)19)16(15-7-4-12-26-15)23-10-8-22(9-11-23)14-5-2-1-3-6-14/h1-7,12-13,16,25H,8-11H2				lincs	LSM-24255;	;formula	C19H19N5OS2
chebi:15589		chebi:18784	chebi:13140	chebi:11066		(S)-malate(2-)		O[C@@H](CC([O-])=O)C([O-])=O	(S)-malate	InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1	L-malate	132.07156	(2S)-2-hydroxybutanedioate	C4H4O5	BJEPYKJPYRNKOW-REOHCLBHSA-L		chebi:15595		beilstein	4133558;	;kegg	C00149;	;reaxys	4133558;	;formula	C4H4O5;	;metacyc	MAL
chebi:94261				(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-methyl-N-[(2S)-1-(1-naphthalenylamino)-1-oxopropan-2-yl]butanamide		C21H28N4O3	NUXOKPCTWFCPBI-DEYYWGMASA-N	C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)NC1=CC=CC2=CC=CC=C21)N	InChI=1S/C21H28N4O3/c1-12(2)18(25-19(26)13(3)22)21(28)23-14(4)20(27)24-17-11-7-9-15-8-5-6-10-16(15)17/h5-14,18H,22H2,1-4H3,(H,23,28)(H,24,27)(H,25,26)/t13-,14-,18-/m0/s1	384.473		chebi:16670		lincs	LSM-4884;	;formula	C21H28N4O3
chebi:100265				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide		InChI=1S/C16H28N2O4/c1-18-8-12(19)9-21-10-15-14(18)6-5-13(22-15)7-16(20)17-11-3-2-4-11/h11-15,19H,2-10H2,1H3,(H,17,20)/t12-,13+,14-,15+/m0/s1	JDRFUATZRDBDCA-LJISPDSOSA-N	C16H28N2O4	CN1C[C@@H](COC[C@@H]2[C@@H]1CC[C@@H](O2)CC(=O)NC3CCC3)O	312.405				lincs	LSM-11640;	;formula	C16H28N2O4
chebi:100706				N-[(5R,6R,9R)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C25H40N4O5	InChI=1S/C25H40N4O5/c1-8-9-23(30)26-19-10-11-20-21(12-19)34-16-18(3)29(24(31)15-27(4)5)13-17(2)22(33-7)14-28(6)25(20)32/h10-12,17-18,22H,8-9,13-16H2,1-7H3,(H,26,30)/t17-,18-,22+/m1/s1	476.610	REUNTGUOEHKOBZ-HMFYCAOWSA-N	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)CN(C)C)C)OC)C		chebi:24995		lincs	LSM-12080;	;formula	C25H40N4O5
chebi:95204				1-cyano-2-methyl-3-[2-[(5-methyl-4H-imidazol-4-yl)methylthio]ethyl]guanidine		252.341	CPMCGGSHBSNTOY-UHFFFAOYSA-N	C10H16N6S	InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7,9H,3-5H2,1-2H3,(H2,12,13,14)	CC1=NC=NC1CSCCNC(=NC)NC#N				lincs	LSM-6495;	;formula	C10H16N6S
chebi:77535				(17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid		(17Z,20Z,23Z,26Z)-dotriaconta-17,20,23,26-tetraenoic acid	472.78580	all-cis-dotriaconta-17,20,23,26-tetraenoic acid	C32H56O2	InChI=1S/C32H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-31H2,1H3,(H,33,34)/b7-6-,10-9-,13-12-,16-15-	17Z,20Z,23Z,26Z-dotriacontatetraenoic acid	32:4(n6)	32:4(17Z,20Z,23Z,26Z)	MJHWTWLEKCSGAR-DOFZRALJSA-N	32:4(omega6)	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCC(O)=O		chebi:78918	chebi:36009		reaxys	20928698;	;formula	C32H56O2;	;lipid_maps_instance	LMFA01030827
chebi:86248				1-hexadecyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine		792.11950	InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,29-27-,35-33-/t45-/m1/s1	1-Palmityl-2-docosahexaenoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	PC(O-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	QQQQNYAHSSIZBU-HIQXTUQZSA-N	(2R)-2-{[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy}-3-(hexadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	C46H82NO7P		chebi:36702	chebi:64536		hmdb	HMDB13409;	;formula	C46H82NO7P;	;lipid_maps_instance	LMGP01020064
chebi:124300				4-(dimethylamino)-N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		YREQKLPEMWXCQY-QINHECLXSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CNC)[C@H](C)CO	C22H36N4O4	InChI=1S/C22H36N4O4/c1-15-13-26(16(2)14-27)22(29)18-11-17(24-21(28)7-6-10-25(4)5)8-9-19(18)30-20(15)12-23-3/h8-9,11,15-16,20,23,27H,6-7,10,12-14H2,1-5H3,(H,24,28)/t15-,16-,20+/m1/s1	420.546				lincs	LSM-35742;	;formula	C22H36N4O4
chebi:3364				Canthiumine		C33H36N4O4	Canthiumine	InChI=1S/C33H36N4O4/c1-36(2)28(22-24-10-5-3-6-11-24)32(39)35-29-30(25-12-7-4-8-13-25)41-26-17-15-23(16-18-26)19-20-34-31(38)27-14-9-21-37(27)33(29)40/h3-8,10-13,15-20,27-30H,9,14,21-22H2,1-2H3,(H,34,38)(H,35,39)/b20-19-/t27-,28-,29-,30+/m0/s1	DTRFQNPOYWLHOU-RIINEJRYSA-N	552.665	CN(C)[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](Oc2ccc(cc2)\\C=C/NC(=O)[C@@H]2CCCN2C1=O)c1ccccc1		chebi:23449		cas	26195-90-4;	;kegg	C10000;	;knapsack	C00001995;	;formula	C33H36N4O4
chebi:3096				bikaverin		ZOQMSOSJEWBMHP-UHFFFAOYSA-N	382.32040	COC1=CC(=O)c2c(O)c3c(oc4cc(OC)cc(C)c4c3=O)c(O)c2C1=O	C20H14O8	6,11-dihydroxy-3,8-dimethoxy-1-methyl-10H-benzo[b]xanthene-7,10,12-trione	InChI=1S/C20H14O8/c1-7-4-8(26-2)5-10-12(7)17(23)15-18(24)13-9(21)6-11(27-3)16(22)14(13)19(25)20(15)28-10/h4-6,24-25H,1-3H3	Lycopersin		chebi:35618	chebi:3992	chebi:37407		kegg	C10306;	;formula	C20H14O8;	;cas	33390-21-5;	;pmid	24291181	24183988;	;knapsack	C00002798;	;reaxys	358013
chebi:125539				5-fluoro-1H-pyrimidin-2-one		C4H3FN2O	InChI=1S/C4H3FN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)	114.078	HPABFFGQPLJKBP-UHFFFAOYSA-N	C1=C(C=NC(=O)N1)F				lincs	LSM-37054;	;formula	C4H3FN2O
chebi:121697				3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid methyl ester		InChI=1S/C16H11FN2O3S/c1-22-15(21)9-6-7-10-12(8-9)18-16(23)19(14(10)20)13-5-3-2-4-11(13)17/h2-8H,1H3,(H,18,23)	COC(=O)C1=CC2=C(C=C1)C(=O)N(C(=S)N2)C3=CC=CC=C3F	330.335	C16H11FN2O3S	ITLBCMGUJLLOCN-UHFFFAOYSA-N				lincs	LSM-33140;	;formula	C16H11FN2O3S
chebi:91570				7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide		CC(C=C(C)C=CC(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C	302.369	InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)	RTKIYFITIVXBLE-UHFFFAOYSA-N	C17H22N2O3		chebi:76224		lincs	LSM-1369;	;formula	C17H22N2O3
chebi:102606				(3S)-2-[(S)-tert-butylsulfinyl]-N-cyclohexyl-4-[3-[4-[dimethylamino(oxo)methyl]phenyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		616.816	BMIDXELBLGAQFU-PDWOKFFSSA-N	C35H44N4O4S	InChI=1S/C35H44N4O4S/c1-35(2,3)44(43)39-22-27-21-29(33(41)36-28-12-7-6-8-13-28)37-32(31(27)30(39)18-19-40)26-11-9-10-25(20-26)23-14-16-24(17-15-23)34(42)38(4)5/h9-11,14-17,20-21,28,30,40H,6-8,12-13,18-19,22H2,1-5H3,(H,36,41)/t30-,44-/m0/s1	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C(=O)N(C)C)C(=O)NC5CCCCC5				lincs	LSM-13953;	;formula	C35H44N4O4S
chebi:67277				Brialalepolide B		578.64790	C30H42O11	[H][C@@]12OC(=O)[C@]3(C)O[C@]13[C@@H](OC(C)=O)[C@@]1([H])[C@](C)(O)[C@H](OC(C)=O)C=C[C@]1(C)[C@@H](O)C[C@@H](OC(=O)CCCCC)\\C(C)=C/2	FRHNNILIALBLSU-XIVSLCBISA-N	InChI=1S/C30H42O11/c1-8-9-10-11-23(34)39-19-15-20(33)27(5)13-12-21(37-17(3)31)28(6,36)24(27)25(38-18(4)32)30-22(14-16(19)2)40-26(35)29(30,7)41-30/h12-14,19-22,24-25,33,36H,8-11,15H2,1-7H3/b16-14-/t19-,20+,21-,22+,24-,25+,27-,28-,29+,30+/m1/s1		chebi:87656		pmid	21438584;	;formula	C30H42O11
chebi:131715				rosoxacin		1-ethyl-4-oxo-7-(pyridin-4-yl)-1,4-dihydroquinoline-3-carboxylic acid	rosoxacine	Win 35,213	rosoxacin	InChI=1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22)	1-ethyl-1,4-dihydro-4-oxo-7-(4-pyridyl)-3-quinolinecarboxylic acid	Win 35213	XBPZXDSZHPDXQU-UHFFFAOYSA-N	rosoxacinum	294.305	C1(C=2C=CC(=CC2N(C=C1C(=O)O)CC)C3=CC=NC=C3)=O	Win-35,213	C17H14N2O3	rosoxacina	Eradacil		chebi:26512		kegg	D02305;	;hmdb	HMDB14955;	;formula	C17H14N2O3;	;drugbank	DB00817;	;cas	40034-42-2;	;patent	US3907808	DE2224090	US3753993;	;pmid	2934234	2958947	1966732	6241772	3489439	6142282	17804284	3122279;	;reaxys	758231
chebi:16557		chebi:26473	chebi:14992	chebi:8697		quercetin 3,3',7-trissulfate		Oc1ccc(cc1OS(O)(=O)=O)-c1oc2cc(OS(O)(=O)=O)cc(O)c2c(=O)c1OS(O)(=O)=O	C15H10O16S3	InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)	542.42830	5-hydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-4H-chromene-3,7-diyl bis(hydrogen sulfate)	Quercetin 3,3',7-trissulfate	WWSKELVNYRIPTL-UHFFFAOYSA-N		chebi:26483		kegg	C03897;	;knapsack	C00004962;	;reaxys	3642435;	;formula	C15H10O16S3;	;metacyc	QUERCETIN-337-TRISSULFATE
chebi:78049				octadecenoate		C18H33O2	[O-]C([*])=O	281.4534		chebi:2580	chebi:82680		formula	C18H33O2
chebi:105135				1,3-benzodioxole-5-carboxylic acid [[amino-(4-bromophenyl)methylidene]amino] ester		C1OC2=C(O1)C=C(C=C2)C(=O)ON=C(C3=CC=C(C=C3)Br)N	PXDYSWGYXBLZMD-UHFFFAOYSA-N	363.163	InChI=1S/C15H11BrN2O4/c16-11-4-1-9(2-5-11)14(17)18-22-15(19)10-3-6-12-13(7-10)21-8-20-12/h1-7H,8H2,(H2,17,18)	C15H11BrN2O4				lincs	LSM-16498;	;formula	C15H11BrN2O4
chebi:84837				1-octadecanoyl-2-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine		InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,41H,3-10,12,14-16,18,20-21,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11+,19-17+,24-22+,30-28+/t41-/m1/s1	(21R)-27-amino-24-hydroxy-24-oxido-18-oxo-19,23,25-trioxa-24lambda(5)-phosphaheptacosan-21-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate	C43H78NO8P	PE(18:0/20:4)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCC\\C=C\\C\\C=C\\C\\C=C\\C\\C=C\\CCCCC	PE(18:0/20:4(5E,8E,11E,14E))	ANRKEHNWXKCXDB-GKGUFKCQSA-N	768.05510		chebi:64674		formula	C43H78NO8P;	;lipid_maps_instance	LMGP02010129
chebi:125080				4-[4-[(1S,5R)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]-N,N-dimethylbenzamide		CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4	321.417	C20H23N3O	InChI=1S/C20H23N3O/c1-23(2)20(24)16-9-5-14(6-10-16)13-3-7-15(8-4-13)19-17-11-21-12-18(19)22-17/h3-10,17-19,21-22H,11-12H2,1-2H3/t17-,18+,19?	JMXXLVJTBCYGCG-DFNIBXOVSA-N				lincs	LSM-36542;	;formula	C20H23N3O
chebi:130237				1,3-benzodioxol-5-yl-[(8R,9R,10R)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		InChI=1S/C27H30N2O5/c1-18(31)4-5-19-6-8-20(9-7-19)26-22-15-28(12-2-3-13-29(22)23(26)16-30)27(32)21-10-11-24-25(14-21)34-17-33-24/h6-11,14,18,22-23,26,30-31H,2-3,12-13,15-17H2,1H3/t18-,22-,23-,26+/m0/s1	UELXIDKHDZHDNE-SHWFOLOFSA-N	C27H30N2O5	462.539	C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O				lincs	LSM-41786;	;formula	C27H30N2O5
chebi:38880				tripropylamine		143.26978	N,N-dipropylpropan-1-amine	tri-n-propylamine	(n-C3H7)3N	InChI=1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3	CCCN(CCC)CCC	tripropylamine	NPr3	propyldi-n-propylamine	N,N-dipropyl-1-propanamine	C9H21N	YFTHZRPMJXBUME-UHFFFAOYSA-N		chebi:32876		beilstein	1098331;	;hmdb	HMDB32545;	;gmelin	101540;	;formula	C9H21N;	;cas	102-69-2;	;pmid	23055390	24437695;	;reaxys	1098331
chebi:4534				difenoxin		InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)	OC(=O)C1(CCN(CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1	diphenoxilic acid	diphenoxylic acid	1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotic acid	C28H28N2O2	1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid	difenoxin	UFIVBRCCIRTJTN-UHFFFAOYSA-N	Difenoxin	difenoxina	424.53410	difenoxinum		chebi:18379	chebi:32876	chebi:26148		wikipedia	Difenoxin;	;cas	28782-42-5;	;kegg	D03809	C07871;	;formula	C28H28N2O2;	;drugbank	DB01501;	;beilstein	6827931;	;patent	US3646207	DE1953342
chebi:58006				Cypridina luciferin(1+)		1-(3-{6-(1H-indol-3-yl)-2-[(2S)-butan-2-yl]-3-oxo-3,7-dihydroimidazo[1,2-a]pyrazin-8-yl}propyl)guanidinium	InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/p+1/t13-/m0/s1	C22H28N7O	[H][C@](C)(CC)c1nc2c(CCCNC(N)=[NH2+])[nH]c(cn2c1=O)-c1c[nH]c2ccccc12	Cypridina luciferin cation	ZWPWSXGBDMGKKS-ZDUSSCGKSA-O	Cypridina luciferin	406.50400		chebi:60251		formula	C22H28N7O
chebi:115132				N-[(4R,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		IPCOCSCQFWJAQB-MDOVXXIYSA-N	InChI=1S/C22H33N3O6/c1-14-10-25(16(3)26)15(2)12-31-19-8-7-17(23-21(27)13-29-5)9-18(19)22(28)24(4)11-20(14)30-6/h7-9,14-15,20H,10-13H2,1-6H3,(H,23,27)/t14-,15+,20-/m0/s1	C22H33N3O6	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	435.515		chebi:24995		lincs	LSM-26593;	;formula	C22H33N3O6
chebi:127562				(1R)-2-(cyclopropylmethyl)-N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		C27H30F2N4O3	InChI=1S/C27H30F2N4O3/c1-31-22-10-18(36-2)6-7-19(22)24-25(31)23(12-34)32(11-16-3-4-16)13-27(24)14-33(15-27)26(35)30-21-8-5-17(28)9-20(21)29/h5-10,16,23,34H,3-4,11-15H2,1-2H3,(H,30,35)/t23-/m0/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)NC5=C(C=C(C=C5)F)F)CC6CC6)CO	ANGGGRIYABJACC-QHCPKHFHSA-N	496.550				lincs	LSM-39119;	;formula	C27H30F2N4O3
chebi:103885				1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone		474.802	InChI=1S/C22H23BrClN4O/c23-17-7-5-16(6-8-17)20(29)15-28-22-4-2-1-3-13-27(22)21(26-28)14-25-19-11-9-18(24)10-12-19/h5-12,25H,1-4,13-15H2/q+1	TXETVFLRKCMROY-UHFFFAOYSA-N	C22H23BrClN4O	C1CCC2=[N+](CC1)C(=NN2CC(=O)C3=CC=C(C=C3)Br)CNC4=CC=C(C=C4)Cl		chebi:76224		lincs	LSM-15238;	;formula	C22H23BrClN4O
chebi:90250				2-naphthyl octanoate		270.367	2-Naphthyl caprylate	O(C(CCCCCCC)=O)C=1C=C2C=CC=CC2=CC1	Octanoic acid, 2-naphthyl ester	naphthalen-2-yl octanoate	CXVZBUOSDMLXNK-UHFFFAOYSA-N	InChI=1S/C18H22O2/c1-2-3-4-5-6-11-18(19)20-17-13-12-15-9-7-8-10-16(15)14-17/h7-10,12-14H,2-6,11H2,1H3	Octanoic acid, 2-naphthalenyl ester	C18H22O2		chebi:87657		cas	10251-17-9;	;pmid	3088074	3082952;	;formula	C18H22O2;	;reaxys	2531149
chebi:78966				ascr#28		InChI=1S/C22H42O6/c1-17(27-22-20(24)16-19(23)18(2)28-22)14-12-10-8-6-4-3-5-7-9-11-13-15-21(25)26/h17-20,22-24H,3-16H2,1-2H3,(H,25,26)/t17-,18+,19-,20-,22-/m1/s1	402.56530	C22H42O6	HSLYPVWJYLQYET-AIYVTKCESA-N	CC(CCCCCCCCCCCCCC(O)=O)OC1OC(C)C(O)CC1O	15R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-hexadecanoic acid	(15R)-15-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]hexadecanoic acid		chebi:25384		smid	ascr%2328%0D;	;cas	1355681-71-8;	;reaxys	22233451;	;formula	C22H42O6;	;pmid	22239548
chebi:104881				3-amino-N-(2-fluorophenyl)-6-(2-furanyl)-2-thieno[2,3-b]pyridinecarboxamide		InChI=1S/C18H12FN3O2S/c19-11-4-1-2-5-12(11)21-17(23)16-15(20)10-7-8-13(22-18(10)25-16)14-6-3-9-24-14/h1-9H,20H2,(H,21,23)	JOSKENMQKDTLKM-UHFFFAOYSA-N	C1=CC=C(C(=C1)NC(=O)C2=C(C3=C(S2)N=C(C=C3)C4=CC=CO4)N)F	353.372	C18H12FN3O2S				lincs	LSM-16243;	;formula	C18H12FN3O2S
chebi:31415				Clobetasone butyrate		C26H32ClFO5	Clobetasone butyrate				cas	25122-57-0;	;kegg	D01273;	;formula	C26H32ClFO5
chebi:132910				10-methyltetradecanoic acid		InChI=1S/C15H30O2/c1-3-4-11-14(2)12-9-7-5-6-8-10-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)	C15H30O2	10-methylmyristic acid	10-methyltetradecanoic acid	C(CCCCCC(CCCC)C)CCC(O)=O	242.398	FDPYUFACKYXEAP-UHFFFAOYSA-N		chebi:15904	chebi:39417		reaxys	1772688;	;formula	C15H30O2
chebi:78694				(S)-bifonazole		310.39170	(+)-bifonazole	InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H/t22-/m0/s1	(S)-(+)-bifonazole	C22H18N2	1-[(S)-biphenyl-4-yl(phenyl)methyl]-1H-imidazole	c1cn(cn1)[C@@H](c1ccccc1)c1ccc(cc1)-c1ccccc1	OCAPBUJLXMYKEJ-QFIPXVFZSA-N		chebi:78692		reaxys	8626153;	;formula	C22H18N2
chebi:16390		chebi:1688	chebi:20209	chebi:20210		3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid		3alpha,12alpha-dihydroxy-7-oxo-5beta-cholan-24-oic acid	406.55552	3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate	(3alpha,5beta,12alpha)-3,12-dihydroxy-7-oxocholan-24-oic acid	7-ketodeoxycholic acid	7-oxodeoxycholic acid	C24H38O5	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC(O)=O	InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1	RHCPKKNRWFXMAT-RRWYKFPJSA-N	3alpha,12alpha-dihydroxy-7-keto-5beta-cholanoic acid	3alpha,12alpha-diol-7-one-5beta-cholanoic acid		chebi:47789		beilstein	3224679;	;cas	911-40-0;	;kegg	C04643;	;formula	C24H38O5;	;lipid_maps_instance	LMST04010184
chebi:34488				(Z,Z,Z)-icosa-8,11,14-trienoylethanolamide		N-(8Z,11Z,14Z-icosatrienoyl)-ethanolamide	349.55060	InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-	(8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-8,11,14-trienamide	ULQWKETUACYZLI-QNEBEIHSSA-N	8,11,14-Eicosatrienoylethanolamide	CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)NCCO	Anandamide (20.3,n-6)	C22H39NO2	HGLEA	Homo-gamma-linolenylethanolamide		chebi:85281	chebi:15897		cas	150314-34-4;	;kegg	C13828;	;formula	C22H39NO2;	;lipid_maps_instance	LMFA08040011
chebi:115408				3-fluoro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C	DKOCUBLREHHOPE-PONJGIIJSA-N	C24H30FN3O4	443.512	InChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-11-19(27-23(29)17-6-5-7-18(25)10-17)8-9-20(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16-,22+/m0/s1		chebi:24995		lincs	LSM-26865;	;formula	C24H30FN3O4
chebi:97032				(8S,9R)-9-[(dimethylamino)methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C)N=N2)[C@@H](C)CO	353.460	C17H31N5O3	InChI=1S/C17H31N5O3/c1-13-8-22(14(2)11-23)17(24)6-5-7-21-9-15(18-19-21)12-25-16(13)10-20(3)4/h9,13-14,16,23H,5-8,10-12H2,1-4H3/t13-,14-,16-/m0/s1	WAHUPRWPWKVPJH-DZKIICNBSA-N		chebi:24995		lincs	LSM-8411;	;formula	C17H31N5O3
chebi:120210				2-fluoro-N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]benzenesulfonamide		JUMQDWHPHZAWJD-LSTHTHJFSA-N	486.580	CC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3F	C21H27FN2O6S2	InChI=1S/C21H27FN2O6S2/c1-15-5-4-6-17(13-15)31(26,27)24-19-10-9-16(30-20(19)14-25)11-12-23-32(28,29)21-8-3-2-7-18(21)22/h2-8,13,16,19-20,23-25H,9-12,14H2,1H3/t16-,19+,20-/m1/s1				lincs	LSM-31653;	;formula	C21H27FN2O6S2
chebi:2929				auriculoside		COc1c(O)cc(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CCc2ccc(O)cc2O1	7,3',5'-Trihydroxy-4'-methoxyflavan 3'-glucoside	IJMWYFHXJWRHQH-PSWNVJQFSA-N	InChI=1S/C22H26O10/c1-29-21-13(25)6-11(14-5-3-10-2-4-12(24)8-15(10)30-14)7-16(21)31-22-20(28)19(27)18(26)17(9-23)32-22/h2,4,6-8,14,17-20,22-28H,3,5,9H2,1H3/t14-,17+,18+,19-,20+,22+/m0/s1	C22H26O10	450.43580	3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methoxyphenyl beta-D-glucopyranoside		chebi:72585	chebi:22798		kegg	C09478;	;formula	C22H26O10;	;lipid_maps_instance	LMPK12020249;	;cas	75871-96-4;	;reaxys	5664400;	;knapsack	C00008764
chebi:16209		chebi:5840	chebi:14430		hypotaurocyamine		Hypotaurocyamine	C3H9N3O2S	2-guanidinoethanesulfinic acid	2-(carbamimidamido)ethanesulfinic acid	InChI=1S/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6)	KYRKWKDNGQIWHP-UHFFFAOYSA-N	151.18858	NC(=N)NCCS(O)=O				beilstein	2355606;	;kegg	C02419;	;formula	C3H9N3O2S
chebi:66768				Polacandrin		1beta,3alpha,12beta,25-Tetrahydroxy-20(S),24(S)-epoxydammarane	InChI=1S/C30H52O5/c1-25(2)19-10-13-27(5)20(30(19,8)22(33)16-21(25)32)15-18(31)24-17(9-12-28(24,27)6)29(7)14-11-23(35-29)26(3,4)34/h17-24,31-34H,9-16H2,1-8H3/t17-,18+,19-,20-,21+,22+,23-,24-,27+,28+,29-,30-/m0/s1	ZDMWPLUKUXQVLI-QXTFULOPSA-N	492.73090	[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@@]1([H])[C@@]2(C)CC[C@@]2([H])C(C)(C)[C@H](O)C[C@@H](O)[C@]12C)[C@]1(C)CC[C@H](O1)C(C)(C)O	C30H52O5				pmid	1453183;	;formula	C30H52O5
chebi:94957				2-cyano-3-[1-[2-(2-furanylmethylamino)-2-oxoethyl]-3-indolyl]-N-(3-methylphenyl)-2-propenamide		DPRBGPIAKRWMHH-UHFFFAOYSA-N	CC1=CC(=CC=C1)NC(=O)C(=CC2=CN(C3=CC=CC=C32)CC(=O)NCC4=CC=CO4)C#N	C26H22N4O3	438.479	InChI=1S/C26H22N4O3/c1-18-6-4-7-21(12-18)29-26(32)19(14-27)13-20-16-30(24-10-3-2-9-23(20)24)17-25(31)28-15-22-8-5-11-33-22/h2-13,16H,15,17H2,1H3,(H,28,31)(H,29,32)				lincs	LSM-6176;	;formula	C26H22N4O3
chebi:101919				1-[(2R,3R,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(3-fluorophenyl)urea		InChI=1S/C21H25ClFN3O5S/c22-14-3-1-6-18(11-14)32(29,30)24-10-9-17-7-8-19(20(13-27)31-17)26-21(28)25-16-5-2-4-15(23)12-16/h1-6,11-12,17,19-20,24,27H,7-10,13H2,(H2,25,26,28)/t17-,19-,20+/m1/s1	C1C[C@H]([C@@H](O[C@H]1CCNS(=O)(=O)C2=CC(=CC=C2)Cl)CO)NC(=O)NC3=CC(=CC=C3)F	FXPAFMKRDBMTQM-RLLQIKCJSA-N	485.959	C21H25ClFN3O5S				lincs	LSM-13280;	;formula	C21H25ClFN3O5S
chebi:120371				2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]-N-[(4-phenoxyphenyl)methyl]acetamide		455.548	CC(C)NC(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CC(=O)NCC2=CC=C(C=C2)OC3=CC=CC=C3	InChI=1S/C25H33N3O5/c1-17(2)27-25(31)28-22-13-12-21(33-23(22)16-29)14-24(30)26-15-18-8-10-20(11-9-18)32-19-6-4-3-5-7-19/h3-11,17,21-23,29H,12-16H2,1-2H3,(H,26,30)(H2,27,28,31)/t21-,22-,23-/m1/s1	MGIGDAYWWJNGIV-DNVJHFABSA-N	C25H33N3O5		chebi:35618		lincs	LSM-31814;	;formula	C25H33N3O5
chebi:71211				(4-coumaroyl)acetyl-CoA(4-)		p-coumaroyldiketide-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C=Cc1ccc(O)cc1	(4-coumaroyl)acetyl-coenzyme A(4-)	p-coumaroyldiketide-coenzyme A	951.68200	FZWJGTSJBJBNKS-GRBGHKMPSA-J	(4-coumaroyl)acetyl-CoA	InChI=1S/C32H44N7O19P3S/c1-32(2,27(45)30(46)35-10-9-22(42)34-11-12-62-23(43)13-20(41)8-5-18-3-6-19(40)7-4-18)15-55-61(52,53)58-60(50,51)54-14-21-26(57-59(47,48)49)25(44)31(56-21)39-17-38-24-28(33)36-16-37-29(24)39/h3-8,16-17,21,25-27,31,40,44-45H,9-15H2,1-2H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-4/t21-,25-,26-,27+,31-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[5-(4-hydroxyphenyl)-3-oxopent-4-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	C32H40N7O19P3S		chebi:58342		pmid	21117241;	;formula	C32H40N7O19P3S;	;metacyc	CPD-12184
chebi:23069				ceramide 2-(methylamino)ethylphosphonate		ceramide 2-(methylamino)ethylphosphonates	ceramide N-methylaminoethylphosphonate		chebi:36495		formula	
chebi:99719				(2S,3S,3aR,9bR)-N-ethyl-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-1-[1-oxo-2-(3-pyridinyl)ethyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C27H27FN4O4	KPWZAVBDHNROKR-MHOPESGUSA-N	InChI=1S/C27H27FN4O4/c1-2-30-26(35)25-21(15-33)20-14-31-22(10-9-19(27(31)36)17-5-7-18(28)8-6-17)24(20)32(25)23(34)12-16-4-3-11-29-13-16/h3-11,13,20-21,24-25,33H,2,12,14-15H2,1H3,(H,30,35)/t20-,21-,24+,25-/m0/s1	CCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)F)[C@@H]2N1C(=O)CC5=CN=CC=C5)CO	490.527				lincs	LSM-11098;	;formula	C27H27FN4O4
chebi:124302				4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[[1-oxo-3-(1-piperidinyl)propyl]amino]ethyl]-3-oxanyl]benzamide		C1CCN(CC1)CCC(=O)NCC[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CC=C(C=C3)F	C23H34FN3O4	435.533	WNYASTHCVUIKOZ-HKBOAZHASA-N	InChI=1S/C23H34FN3O4/c24-18-6-4-17(5-7-18)23(30)26-20-9-8-19(31-21(20)16-28)10-12-25-22(29)11-15-27-13-2-1-3-14-27/h4-7,19-21,28H,1-3,8-16H2,(H,25,29)(H,26,30)/t19-,20+,21+/m1/s1				lincs	LSM-35744;	;formula	C23H34FN3O4
chebi:107460				6-[[4-(diethylamino)phenyl]methylidene]-3-(2-methylphenyl)-5-thiazolo[2,3-c][1,2,4]triazolone		C22H22N4OS	InChI=1S/C22H22N4OS/c1-4-25(5-2)17-12-10-16(11-13-17)14-19-21(27)26-20(23-24-22(26)28-19)18-9-7-6-8-15(18)3/h6-14H,4-5H2,1-3H3	CCN(CC)C1=CC=C(C=C1)C=C2C(=O)N3C(=NN=C3S2)C4=CC=CC=C4C	OHBSLURBCZIRKJ-UHFFFAOYSA-N	390.503				lincs	LSM-18815;	;formula	C22H22N4OS
chebi:119271				LSM-30720		CPFCVXYAQBATNY-PNCHPQGNSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC)[C@H](C)CO	InChI=1S/C25H32N2O5/c1-17-13-27(18(2)15-28)24(29)22-12-8-7-11-21(22)20-10-6-5-9-19(20)16-32-23(17)14-26(3)25(30)31-4/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18-,23+/m1/s1	C25H32N2O5	440.533				lincs	LSM-30720;	;formula	C25H32N2O5
chebi:120267				N-[(2R,3S,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide		InChI=1S/C18H22F2N2O4/c1-2-17(24)22-15-4-3-14(26-16(15)10-23)8-18(25)21-9-11-5-12(19)7-13(20)6-11/h3-7,14-16,23H,2,8-10H2,1H3,(H,21,25)(H,22,24)/t14-,15-,16-/m0/s1	368.376	KYVBJMXDLCPPRO-JYJNAYRXSA-N	C18H22F2N2O4	CCC(=O)N[C@H]1C=C[C@H](O[C@H]1CO)CC(=O)NCC2=CC(=CC(=C2)F)F				lincs	LSM-31710;	;formula	C18H22F2N2O4
chebi:79464				11beta-17-Dihydroxy-6alpha-methylpregn-4-ene-3,20-dione		C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(C)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12	InChI=1S/C22H32O4/c1-12-9-15-16-6-8-22(26,13(2)23)21(16,4)11-18(25)19(15)20(3)7-5-14(24)10-17(12)20/h10,12,15-16,18-19,25-26H,5-9,11H2,1-4H3/t12-,15-,16-,18-,19+,20-,21-,22-/m0/s1	360.48710	VSGTWMOZGFNRPM-RSWUNGFYSA-N	C22H32O4	6alpha-Methyl-11beta,17alpha-dihydroxyprogesterone				kegg	C14939;	;formula	C22H32O4
chebi:119940				N-[2-[[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-(2-methoxyethyl)amino]-2-oxoethyl]-2-furancarboxamide		447.550	C22H29N3O5S	ITRKVJJQWKYLQN-UHFFFAOYSA-N	COCCN(C(C1=CC=CS1)C(=O)NC2CCCCC2)C(=O)CNC(=O)C3=CC=CO3	InChI=1S/C22H29N3O5S/c1-29-13-11-25(19(26)15-23-21(27)17-9-5-12-30-17)20(18-10-6-14-31-18)22(28)24-16-7-3-2-4-8-16/h5-6,9-10,12,14,16,20H,2-4,7-8,11,13,15H2,1H3,(H,23,27)(H,24,28)		chebi:16670		lincs	LSM-31383;	;formula	C22H29N3O5S
chebi:71851				phosphatidylethanolamine O-36:5 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	PE(O-36:5)	phosphatidylethanolamine(O-36:5)	724.0025	C41H74NO7P	PE O-36:5		chebi:68488		formula	C41H74NO7P
chebi:19418				3-(acetamidomethylene)-2-(hydroxymethyl)succinate(2-)		CC(=O)NC=C(C(CO)C([O-])=O)C([O-])=O	215.16020	2-(acetamidomethylene)-3-(hydroxymethyl)butanedioate	C8H9NO6	(2Z)-2-(acetamidomethylene)-3-(hydroxymethyl)succinate	2-(hydroxymethyl)-3-(acetamidomethylene)succinate	BHXUWJPOOLFBAP-UHFFFAOYSA-L	InChI=1S/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/p-2		chebi:28965		formula	C8H9NO6
chebi:62756				(-)-exo-alpha-bergamotene		YMBFCQPIMVLNIU-SOUVJXGZSA-N	204.35110	(-)-exo-alpha-bergamotene	(-)-trans-alpha-bergamotene	(1S,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene	CC(C)=CCC[C@]1(C)[C@H]2CC=C(C)[C@@H]1C2	InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15+/m0/s1	C15H24		chebi:62755		pmid	16418295	17662687;	;formula	C15H24;	;reaxys	2207726
chebi:80036				Tubulysin D		SAJNCFZAPSBQTQ-HZZFHOQESA-N	InChI=1S/C43H65N5O9S/c1-10-28(6)38(46-40(52)34-18-14-15-19-47(34)9)42(53)48(25-56-37(50)20-26(2)3)35(27(4)5)23-36(57-30(8)49)41-45-33(24-58-41)39(51)44-32(21-29(7)43(54)55)22-31-16-12-11-13-17-31/h11-13,16-17,24,26-29,32,34-36,38H,10,14-15,18-23,25H2,1-9H3,(H,44,51)(H,46,52)(H,54,55)/t28-,29-,32+,34+,35+,36+,38-/m0/s1	C43H65N5O9S	CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc1ccccc1)C(C)C	828.06900		chebi:33575		kegg	C15704;	;knapsack	C00015655;	;formula	C43H65N5O9S
chebi:79579				2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate		C21H22O4	3-(4-methoxyphenyl)-2,2,4-trimethyl-2H-1-benzopyran-7-yl acetate	FBKRESBGJGGEEA-UHFFFAOYSA-N	338.39700	InChI=1S/C21H22O4/c1-13-18-11-10-17(24-14(2)22)12-19(18)25-21(3,4)20(13)15-6-8-16(23-5)9-7-15/h6-12H,1-5H3	COc1ccc(cc1)C1=C(C)c2ccc(OC(C)=O)cc2OC1(C)C		chebi:47622	chebi:25235		kegg	C15059;	;reaxys	1264226;	;formula	C21H22O4
chebi:51007				3-ethenylcyclohexa-3,5-diene-1,2-diol		C8H10O2	OC1C=CC=C(C=C)C1O	VQKKVCTZENPFCZ-UHFFFAOYSA-N	3-ethenylcyclohexa-3,5-diene-1,2-diol	138.16380	InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2				kegg	C07084;	;formula	C8H10O2
chebi:39367				tau-fluvalinate		CC(C)[C@@H](Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1	InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1	INISTDXBRIBGOC-XMMISQBUSA-N	cyano(3-phenoxyphenyl)methyl N-[2-chloro-4-(trifluoromethyl)phenyl]-D-valinate	tau-fluvalinate	N-[2-chloro-4-(trifluoromethyl)phenyl]-D-valine cyano(3-phenoxyphenyl)methyl ester	502.91247	C26H22ClF3N2O3	(RS)-alpha-cyano-3-phenoxybenzyl N-(2-chloro-alpha,alpha,alpha-trifluoro-p-tolyl)-D-valinate		chebi:5135		beilstein	8398002;	;cas	102851-06-9;	;kegg	C18790;	;formula	C26H22ClF3N2O3
chebi:26797				(1R,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol		C8H10O2	InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2/t7-,8+/m1/s1	O[C@@H]1C=CC=C(C=C)[C@@H]1O	(1R,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol	styrene cis-glycol	138.16380	VQKKVCTZENPFCZ-SFYZADRCSA-N		chebi:28980		um-bbd_compid	c0224;	;formula	C8H10O2
chebi:103027				4-chloro-N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		C[C@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC	C23H32Cl2N2O4S	503.484	JYNGQINEBKOLSY-IEGUWTFLSA-N	InChI=1S/C23H32Cl2N2O4S/c1-17(13-27(18(2)16-28)14-19-7-5-6-8-22(19)25)23(31-4)15-26(3)32(29,30)21-11-9-20(24)10-12-21/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18+,23-/m1/s1		chebi:35358		lincs	LSM-14373;	;formula	C23H32Cl2N2O4S
chebi:69750				isowighteone hydrate		C20H20O6	[H]O[H].CC(C)=CCc1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O	InChI=1S/C20H18O5.H2O/c1-11(2)3-4-13-7-12(5-6-16(13)22)15-10-25-18-9-14(21)8-17(23)19(18)20(15)24;/h3,5-10,21-23H,4H2,1-2H3;1H2	5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one hydrate	WFALQMZTKNBBMO-UHFFFAOYSA-N	356.36920				pmid	21619045;	;formula	C20H20O6
chebi:66103				jaceosidin		GLAAQZFBFGEBPS-UHFFFAOYSA-N	InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3	4',5,7-trihydroxy-3',6-dimethoxyflavone	330.28890	5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one	C17H14O7	COc1cc(ccc1O)-c1cc(=O)c2c(O)c(OC)c(O)cc2o1	5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-1-Benzopyran-4-one		chebi:23798		formula	C17H14O7;	;lipid_maps_instance	LMPK12111235;	;cas	18085-97-7;	;patent	KR20090079608	CN102697767	KR20060121623;	;pmid	17404058	18769496	17996677	16450301	17404061	22619052;	;reaxys	1265265
chebi:104267				(4S,7R,8S)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		InChI=1S/C30H37ClN6O6/c1-17-14-37(30(40)34-27-19(3)35-43-20(27)4)18(2)16-42-25-12-11-23(13-24(25)28(38)36(5)15-26(17)41-6)33-29(39)32-22-9-7-21(31)8-10-22/h7-13,17-18,26H,14-16H2,1-6H3,(H,34,40)(H2,32,33,39)/t17-,18+,26-/m1/s1	C30H37ClN6O6	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C	CNFQIZJMIVHXMW-FIAZIHOUSA-N	613.105		chebi:24995		lincs	LSM-15632;	;formula	C30H37ClN6O6
chebi:91628				2-hydroxy-5-[2-[[2-hydroxy-3-[4-[1-methyl-4-(trifluoromethyl)-2-imidazolyl]phenoxy]propyl]amino]ethoxy]benzamide		GKJZEKSHCJELPL-UHFFFAOYSA-N	InChI=1S/C23H25F3N4O5/c1-30-12-20(23(24,25)26)29-22(30)14-2-4-16(5-3-14)35-13-15(31)11-28-8-9-34-17-6-7-19(32)18(10-17)21(27)33/h2-7,10,12,15,28,31-32H,8-9,11,13H2,1H3,(H2,27,33)	CN1C=C(N=C1C2=CC=C(C=C2)OCC(CNCCOC3=CC(=C(C=C3)O)C(=O)N)O)C(F)(F)F	C23H25F3N4O5	494.464				lincs	LSM-1454;	;formula	C23H25F3N4O5
chebi:93812				[2-hydroxy-2-[(2R)-3-hydroxy-4,5-dioxooxolan-2-yl]ethyl] hexadecanoate		CCCCCCCCCCCCCCCC(=O)OCC([C@@H]1C(C(=O)C(=O)O1)O)O	414.534	InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,19,21,23,25H,2-16H2,1H3/t17?,19?,21-/m1/s1	CYJPUZLKFAUFHF-CNBHCMJISA-N	C22H38O7		chebi:35748		lincs	LSM-4340;	;formula	C22H38O7
chebi:27424		chebi:25913	chebi:8011		Peptidyl-L-lysine		Peptidyl-L-lysine	peptidyl-L-lysine	C7H13N3O2R2				kegg	C00592;	;formula	C7H13N3O2R2
chebi:48595				5'-S-methyl-5'-thioinosine		InChI=1S/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1	5'-deoxy-5'-(methylsulfanyl)inosine	CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12	C11H14N4O4S	5'-deoxy-5'-methylthioinosine	9-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-9H-purin-6-ol	GXYLOXCSJFJFKA-IOSLPCCCSA-N	298.31942	S-methyl-5'-thioinosine		chebi:24844	chebi:36988		beilstein	9643240;	;reaxys	9643240;	;formula	C11H14N4O4S
chebi:33060				benzene-1,3,5-tricarboxylate(2-)		QMKYBPDZANOJGF-UHFFFAOYSA-L	5-carboxybenzene-1,3-dicarboxylate	InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-2	5-carboxyisophthalate	208.12446	C9H4O6	OC(=O)c1cc(cc(c1)C([O-])=O)C([O-])=O		chebi:36300		gmelin	1610219;	;formula	C9H4O6
chebi:111971				N-[(5R,6S,9R)-8-[cyclobutyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCC3	CAPXFCIRSRTCCK-DMPWYTOCSA-N	C24H35N3O5	445.553	InChI=1S/C24H35N3O5/c1-15-12-27(23(29)18-7-6-8-18)16(2)14-32-21-11-19(25-17(3)28)9-10-20(21)24(30)26(4)13-22(15)31-5/h9-11,15-16,18,22H,6-8,12-14H2,1-5H3,(H,25,28)/t15-,16+,22-/m0/s1		chebi:24995		lincs	LSM-23384;	;formula	C24H35N3O5
chebi:82309				2,4-Diaminoanisole		BAHPQISAXRFLCL-UHFFFAOYSA-N	C7H10N2O	InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3	COc1ccc(N)cc1N	138.16710		chebi:51683		cas	615-05-4;	;kegg	C19218;	;formula	C7H10N2O
chebi:110741				3-fluoro-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C27H36FN3O4/c1-6-12-31-15-18(2)25(34-5)16-30(4)27(33)23-14-22(10-11-24(23)35-17-19(31)3)29-26(32)20-8-7-9-21(28)13-20/h7-11,13-14,18-19,25H,6,12,15-17H2,1-5H3,(H,29,32)/t18-,19+,25-/m0/s1	CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C	PVKMDQXGIZYRFS-CEYNDMKZSA-N	C27H36FN3O4	485.592		chebi:24995		lincs	LSM-22185;	;formula	C27H36FN3O4
chebi:102138				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	546.569	IQCMSFSSZNINGU-NFSGWUAQSA-N	InChI=1S/C30H30N2O8/c1-36-23-5-3-2-4-18(23)14-31-28(34)13-20-12-22-21-11-19(7-9-24(21)40-29(22)27(15-33)39-20)32-30(35)17-6-8-25-26(10-17)38-16-37-25/h2-11,20,22,27,29,33H,12-16H2,1H3,(H,31,34)(H,32,35)/t20-,22-,27+,29+/m1/s1	C30H30N2O8				lincs	LSM-13497;	;formula	C30H30N2O8
chebi:97193				1-[(2R,3S,6S)-6-[2-[4-(3-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propylurea		CCCNC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CCN2C=C(N=N2)C3=CC(=CC=C3)F	C20H28FN5O3	405.467	BSYBIQMXMHXRRQ-LNLFQRSKSA-N	InChI=1S/C20H28FN5O3/c1-2-9-22-20(28)23-17-7-6-16(29-19(17)13-27)8-10-26-12-18(24-25-26)14-4-3-5-15(21)11-14/h3-5,11-12,16-17,19,27H,2,6-10,13H2,1H3,(H2,22,23,28)/t16-,17-,19-/m0/s1				lincs	LSM-8572;	;formula	C20H28FN5O3
chebi:70854				2-O-methylcytosine		2-methoxypyrimidin-4-amine	4-Amino-2-methoxypyrimidine	DHYLZDVDOQLEAQ-UHFFFAOYSA-N	125.12860	C5H7N3O	O-2-Methylcytosine	COc1nccc(N)n1	InChI=1S/C5H7N3O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)		chebi:35618		cas	3289-47-2;	;hmdb	HMDB04339;	;reaxys	118041;	;formula	C5H7N3O;	;pmid	22770225
chebi:83868				N-behenoyl-D-galactosylsphingosine		D-galactosyl-N-docosanoylsphing-4-enine	C22-D-galactosylceramide	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	InChI=1S/C46H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,39-41,43-46,48-49,51-53H,3-32,34,36-38H2,1-2H3,(H,47,50)/b35-33+/t39-,40+,41+,43-,44-,45+,46?/m0/s1	D-galactosyl-N-docosanoylsphingosine	D-galactosyl-N-behenoylsphing-4-enine	N-docosanoyl-D-galactosylsphingosine	YIGARKIIFOHVPF-FPVXADROSA-N	N-behenoyl-D-galactosyl-sphing-4-enine	N-docosanoyl-D-galactosyl-sphing-4-enine	D-galactosyl-N-behenoylsphingosine	N-(docosanoyl)-D-galactosyl-sphing-4-enine	784.20080	N-[(2S,3R,4E)-1-(D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]docosanamide	C46H89NO8		chebi:83866		formula	C46H89NO8
chebi:92497				1-[4-(4-aminophenyl)-1-piperazinyl]ethanone		219.283	C12H17N3O	InChI=1S/C12H17N3O/c1-10(16)14-6-8-15(9-7-14)12-4-2-11(13)3-5-12/h2-5H,6-9,13H2,1H3	AFVUJJNEILZYJQ-UHFFFAOYSA-N	CC(=O)N1CCN(CC1)C2=CC=C(C=C2)N				lincs	LSM-2622;	;formula	C12H17N3O
chebi:117182				1-(4-methyl-1,2,5-oxadiazol-3-yl)-3-(3-pyridinyl)urea		219.200	InChI=1S/C9H9N5O2/c1-6-8(14-16-13-6)12-9(15)11-7-3-2-4-10-5-7/h2-5H,1H3,(H2,11,12,14,15)	NXRCDGIGKSHKAP-UHFFFAOYSA-N	C9H9N5O2	CC1=NON=C1NC(=O)NC2=CN=CC=C2				lincs	LSM-28631;	;formula	C9H9N5O2
chebi:62266				beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		I-antigen	1746.77460	beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer	beta-Gal-(1->4)-beta-GlcNAc-(1->3)-[beta-Gal-(1->4)-beta-GlcNAc-(1->6)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	betaGal->4betaGlcNAc->3(betaGal->4betaGlcNAc->6)betaGal->4betaGlcNAc->3betaGal->4betaGlc->Cer	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	LacNAc-Lc6Cer	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Ceramide	C73H125N4O43R	Galbeta1-4GlcNAcbeta1-3(Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer	Lactoisooctaosylceramide	(Gal)4 (Glc)1 (GlcNAc)3 (Cer)1	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Ceramide	iso-nLc8Cer		chebi:36644		kegg	G00078;	;pmid	6194884	6194883	3323577	429966;	;formula	C73H125N4O43R
chebi:94904				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		619.815	C32H49N3O7S	ZZWVGKUDLRNMBI-RXDUGQIKSA-N	InChI=1S/C32H49N3O7S/c1-7-17-34(5)21-31-23(2)20-35(24(3)22-36)32(37)29-19-26(11-16-30(29)42-25(4)10-8-9-18-41-31)33-43(38,39)28-14-12-27(40-6)13-15-28/h11-16,19,23-25,31,33,36H,7-10,17-18,20-22H2,1-6H3/t23-,24-,25+,31-/m1/s1	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H](CCCCO1)C)[C@H](C)CO)C		chebi:24995		lincs	LSM-6123;	;formula	C32H49N3O7S
chebi:103797				4-[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		471.614	MGOWLZBQMGKWLP-GLDPYIMESA-N	C25H33N3O4S	CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=C(C=C3)C#N)[C@H](C)CO)C	InChI=1S/C25H33N3O4S/c1-5-12-27(4)16-24-18(2)15-28(19(3)17-29)33(30,31)25-11-10-22(13-23(25)32-24)21-8-6-20(14-26)7-9-21/h6-11,13,18-19,24,29H,5,12,15-17H2,1-4H3/t18-,19+,24-/m0/s1		chebi:18379		lincs	LSM-15141;	;formula	C25H33N3O4S
chebi:129280				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		559.697	C33H41N3O5	FCJPELNAJUOLHS-ULPIOCOXSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO	InChI=1S/C33H41N3O5/c1-23-19-36(24(2)22-37)33(39)18-27-17-28(34-32(38)16-25-8-6-5-7-9-25)12-15-30(27)41-31(23)21-35(3)20-26-10-13-29(40-4)14-11-26/h5-15,17,23-24,31,37H,16,18-22H2,1-4H3,(H,34,38)/t23-,24+,31-/m1/s1		chebi:22160		lincs	LSM-40831;	;formula	C33H41N3O5
chebi:126851				[(3aS,4S,9bS)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(2-pyridinyl)methanone		InChI=1S/C18H18BrN3O2/c19-11-4-5-14-13(9-11)17-12(16(10-23)21-14)6-8-22(17)18(24)15-3-1-2-7-20-15/h1-5,7,9,12,16-17,21,23H,6,8,10H2/t12-,16+,17-/m0/s1	C18H18BrN3O2	RJOUIUOITMHMDJ-VUCTXSBTSA-N	C1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)Br)CO)C(=O)C4=CC=CC=N4	388.259				lincs	LSM-38414;	;formula	C18H18BrN3O2
chebi:79938				2-Methacryloyloxyethyl phenyl phosphate		LYRWNAXKUQELGU-UHFFFAOYSA-N	C12H15O6P	286.21770	Phenyl-P	CC(=C)C(=O)OCCOP(O)(=O)Oc1ccccc1	InChI=1S/C12H15O6P/c1-10(2)12(13)16-8-9-17-19(14,15)18-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3,(H,14,15)				kegg	C15439;	;formula	C12H15O6P
chebi:31979				Perazine maleate		C20H25N3S.C4H4O4	Perazine maleate				cas	14516-56-4;	;kegg	D01412;	;formula	C20H25N3S.C4H4O4
chebi:9342				sulfinpyrazone		404.48258	1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]pyrazolidine-3,5-dione	1,2-Diphenyl-4-(2'-phenylsulfinethyl)-3,5-pyrazolidinedione	4-(2-Benzenesulfinylethyl)-1,2-diphenylpyrazolidine-3,5-dione	Sulfoxyphenylpyrazolidine	C23H20N2O3S	Sulfinpyrazone	O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c1ccccc1)c1ccccc1	1,2-Diphenyl-3,5-dioxo-4-(2-phenylsulfinylethyl)pyrazolidine	Anturane (TN)	MBGGBVCUIVRRBF-UHFFFAOYSA-N	InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2				wikipedia	Sulfinpyrazone;	;beilstein	713597;	;lincs	LSM-1491;	;kegg	C07317	D00449;	;formula	C23H20N2O3S;	;cas	57-96-5;	;drugbank	DB01138
chebi:7553				Niclosamide		C13H8Cl2N2O4	Niclosamide	NICLOCIDE (TN)				cas	50-65-7;	;kegg	D00436;	;formula	C13H8Cl2N2O4
chebi:100136				N-[(5R,6R,9R)-8-[(4-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C27H34FN3O5	DLQPGZNWCDDUSB-GGUMNFRJSA-N	InChI=1S/C27H34FN3O5/c1-6-25(32)29-21-11-12-22-23(13-21)36-16-18(3)31(26(33)19-7-9-20(28)10-8-19)14-17(2)24(35-5)15-30(4)27(22)34/h7-13,17-18,24H,6,14-16H2,1-5H3,(H,29,32)/t17-,18-,24+/m1/s1	499.575	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CC=C(C=C3)F)C)OC)C		chebi:24995		lincs	LSM-11515;	;formula	C27H34FN3O5
chebi:78602				isoursodeoxycholate		RUDATBOHQWOJDD-DNMBCGTGSA-M	3beta,7beta-dihydroxy-5beta-cholan-24-oate	C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	C24H39O4	391.56460	(3beta,5beta,7beta)-3,7-dihydroxycholan-24-oate	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1		chebi:50160		formula	C24H39O4
chebi:11867				3-oxo-5beta-cholanate		KIQFUORWRVZTHT-OPTMKGCMSA-M	373.54878	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC([O-])=O)[C@@]1(C)CCC(=O)C2	3-oxo-5beta-cholan-24-oate	C24H37O3	InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1		chebi:36235		formula	C24H37O3
chebi:105107				[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[4-(2-pyridinyl)-1-piperazinyl]methanone		C1CN(C2=CC=CC=C21)S(=O)(=O)C3=CC=CC(=C3)C(=O)N4CCN(CC4)C5=CC=CC=N5	DNYOWORTIJGFOF-UHFFFAOYSA-N	448.539	C24H24N4O3S	InChI=1S/C24H24N4O3S/c29-24(27-16-14-26(15-17-27)23-10-3-4-12-25-23)20-7-5-8-21(18-20)32(30,31)28-13-11-19-6-1-2-9-22(19)28/h1-10,12,18H,11,13-17H2				lincs	LSM-16470;	;formula	C24H24N4O3S
chebi:40430				(1S,3R,7S,8S,8aR)-8-(2-\{(4R,6R)-3-(4-hydroxy-3-methoxybenzyl)-4-[2-(methylamino)-2-oxoethyl]-2-oxo-1,3-oxazinan-6-yl\}ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate		596.75420	(1S,3R,7S,8S,8aR)-8-(2-{(4R,6R)-3-(4-hydroxy-3-methoxybenzyl)-4-[2-(methylamino)-2-oxoethyl]-2-oxo-1,3-oxazinan-6-yl}ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate	C34H48N2O7		chebi:23003		pdbechem	AB8;	;formula	C34H48N2O7
chebi:110137				1-[[(2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C27H31F3N4O5/c1-16-13-34(17(2)15-35)25(37)22-11-19(6-5-18(3)36)12-31-24(22)39-23(16)14-33(4)26(38)32-21-9-7-20(8-10-21)27(28,29)30/h7-12,16-18,23,35-36H,13-15H2,1-4H3,(H,32,38)/t16-,17+,18-,23+/m1/s1	548.555	JSXDBGGCWARADO-MIVHDCIWSA-N	C27H31F3N4O5	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO				lincs	LSM-21564;	;formula	C27H31F3N4O5
chebi:81142				Sugeonyl acetate		C[C@@H]1CC[C@@H]2[C@H](OC(C)=O)C3=C(C)C(=O)CC13C2(C)C	FHGRIGPOCXOGPU-LUBMOKJXSA-N	C17H24O3	276.37070	InChI=1S/C17H24O3/c1-9-6-7-12-15(20-11(3)18)14-10(2)13(19)8-17(9,14)16(12,4)5/h9,12,15H,6-8H2,1-5H3/t9-,12-,15+,17?/m1/s1				kegg	C17506;	;formula	C17H24O3
chebi:81274				Lappaol B		C31H34O9	550.59630	KNSPNZVXPUCWMJ-WHNHDLKRSA-N	COc1cc(C[C@@H]2[C@@H](Cc3ccc(OC)c(OC)c3)COC2=O)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1	InChI=1S/C31H34O9/c1-35-25-8-5-17(12-27(25)37-3)9-20-16-39-31(34)21(20)10-18-11-22-23(15-32)29(40-30(22)28(13-18)38-4)19-6-7-24(33)26(14-19)36-2/h5-8,11-14,20-21,23,29,32-33H,9-10,15-16H2,1-4H3/t20-,21+,23-,29+/m0/s1				kegg	C17685;	;formula	C31H34O9
chebi:113598				4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(1-oxo-2-phenylethyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	573.681	VWLXYKZHRWDJAR-DDFCPOBKSA-N	InChI=1S/C33H39N3O6/c1-22-18-36(23(2)21-37)32(39)17-27-16-28(34-31(38)15-24-7-5-4-6-8-24)13-14-29(27)42-30(22)20-35(3)19-25-9-11-26(12-10-25)33(40)41/h4-14,16,22-23,30,37H,15,17-21H2,1-3H3,(H,34,38)(H,40,41)/t22-,23+,30+/m0/s1	C33H39N3O6		chebi:22160		lincs	LSM-25030;	;formula	C33H39N3O6
chebi:34956				ruthenium red		tetradecaammine-1kappa(5)N,2kappa(5)N,3kappa(4)N-di-mu-oxidotriruthenium hexachloride	786.35000	InChI=1S/6ClH.14H3N.2O.3Ru/h6*1H;14*1H3;;;;;/q;;;;;;;;;;;;;;;;;;;;;;3*+2/p-6	ZXYSDUPLHOJIOR-UHFFFAOYSA-H	tetradecaammine dioxotriruthenium hexachloride	[{Ru(NH3)5}(mu-O){Ru(NH3)4}(mu-O){Ru(NH3)5}]Cl6	[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[H][N+]([H])([H])[Ru--](O[Ru-3]([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])[N+]([H])([H])[H])(O[Ru-3]([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])[N+]([H])([H])[H])([N+]([H])([H])[H])([N+]([H])([H])[H])[N+]([H])([H])[H]	H42N14O2Ru3.6Cl	Cl6H42N14O2Ru3	Ruthenium red				cas	25125-46-6;	;kegg	C13932;	;gmelin	53071;	;formula	H42N14O2Ru3.6Cl	Cl6H42N14O2Ru3;	;reaxys	15563844	14328304	14404389
chebi:15490		chebi:1632	chebi:20164	chebi:11872		3-oxoadipyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxy-3-oxopentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(O)=O	VKKKAAPGXHWXOO-BIEWRJSYSA-N	909.64484	3-Oxoadipyl-CoA	C27H42N7O20P3S	InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t15-,20-,21-,22+,26-/m1/s1	beta-Ketoadipyl-CoA	S-(5-carboxy-3-oxopentanoyl)-coenzyme A		chebi:15489		kegg	C02232;	;formula	C27H42N7O20P3S
chebi:9208				Soularubinone		Soularubinone	BASHMUPTLJHSQJ-ZGXGNEARSA-N	C25H34O10	InChI=1S/C25H34O10/c1-10-6-13(26)19(29)23(5)12(10)7-14-24-9-33-25(32,21(23)24)18(28)11(2)16(24)17(20(30)34-14)35-15(27)8-22(3,4)31/h6,11-12,14,16-19,21,28-29,31-32H,7-9H2,1-5H3/t11-,12+,14-,16-,17-,18-,19-,21-,23-,24+,25+/m1/s1	C[C@H]1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](OC(=O)CC(C)(C)O)[C@@H]14	494.532				cas	74156-49-3;	;kegg	C08784;	;knapsack	C00003732;	;formula	C25H34O10
chebi:30134				hydridoaluminium(1+)		BSDSLUUQUQGTMP-UHFFFAOYSA-N	[AlH](+)	27.98948	AlH(+)	InChI=1S/Al.H/q+1;	[Al+][H]	AlH	HAl+	hydridoaluminium(1+)				formula	AlH
chebi:131567				3'-L-isoleucyl-AMP		3'-isoleucyl-AMP	3'-O-L-isoleucyladenosine 5'-monophosphate	3'-O-L-isoleucyladenosine 5'-(dihydrogen phosphate)	DWZGHQUTMLSLKD-XATJSACLSA-N	460.380	InChI=1S/C16H25N6O8P/c1-3-7(2)9(17)16(24)30-12-8(4-28-31(25,26)27)29-15(11(12)23)22-6-21-10-13(18)19-5-20-14(10)22/h5-9,11-12,15,23H,3-4,17H2,1-2H3,(H2,18,19,20)(H2,25,26,27)/t7-,8+,9-,11+,12+,15+/m0/s1	3'-O-isoleucyl-AMP	C16H25N6O8P	NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H]([C@H](CC)C)N)=O)[C@H]3O	3'-O-L-isoleucyl-AMP		chebi:37096	chebi:46874		formula	C16H25N6O8P
chebi:96708				3-fluoro-N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		InChI=1S/C28H34FN3O4/c1-18(2)8-6-9-21-12-24-26(30-14-21)36-25(19(3)15-32(28(24)35)20(4)17-33)16-31(5)27(34)22-10-7-11-23(29)13-22/h7,10-14,18-20,25,33H,8,15-17H2,1-5H3/t19-,20-,25+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)C3=CC(=CC=C3)F)[C@@H](C)CO	DGMJKRBCRMVRNT-ZYLNGJIFSA-N	495.587	C28H34FN3O4				lincs	LSM-8087;	;formula	C28H34FN3O4
chebi:17945		chebi:12595	chebi:7261	chebi:41747		N-cyclohexylformamide		N-Cyclohexylformamid	127.18426	CYCLOHEXYLFORMAMIDE	formamidocyclohexane	N-Cyclohexylformamide	N-cyclohexylformamide	InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)	[H]C(=O)NC1CCCCC1	C7H13NO	N-formylcyclohexylamine	SWGXDLRCJNEEGZ-UHFFFAOYSA-N	N-Zyklohexylformamid		chebi:24079		um-bbd_compid	c0909;	;pdbechem	CXF;	;kegg	C11519;	;formula	C7H13NO;	;gmelin	1650668;	;cas	766-93-8;	;drugbank	DB03559;	;beilstein	2040181;	;pmid	20733993	9132002	9760265	11882632;	;reaxys	2040181;	;metacyc	N-CYCLOHEXYLFORMAMIDE
chebi:94894				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-thiophenesulfonamide		612.591	InChI=1S/C27H31Cl2N3O5S2/c1-17-13-32(18(2)16-33)27(34)20-6-4-7-23(30-39(35,36)25-8-5-11-38-25)26(20)37-24(17)15-31(3)14-19-9-10-21(28)22(29)12-19/h4-12,17-18,24,30,33H,13-16H2,1-3H3/t17-,18-,24+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=CS3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	C27H31Cl2N3O5S2	IMPBBHMDJCWLCX-GGUMNFRJSA-N		chebi:35358		lincs	LSM-6113;	;formula	C27H31Cl2N3O5S2
chebi:114735				2-(4-ethoxyphenyl)-N-[3-(1-imidazolyl)propyl]-4-quinolinecarboxamide		CCOC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NCCCN4C=CN=C4	C24H24N4O2	InChI=1S/C24H24N4O2/c1-2-30-19-10-8-18(9-11-19)23-16-21(20-6-3-4-7-22(20)27-23)24(29)26-12-5-14-28-15-13-25-17-28/h3-4,6-11,13,15-17H,2,5,12,14H2,1H3,(H,26,29)	400.474	GBHIPHOGLQHORF-UHFFFAOYSA-N				lincs	LSM-26197;	;formula	C24H24N4O2
chebi:77876				biochanin A 7-O-beta-D-glucoside 6''-O-malonate(2-)		530.43550	VRCBYTZZZFFKEN-RBZNUJCTSA-L	biochanin A 7-O-beta-D-glucoside 6''-O-malonate	COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c2c1=O	InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/p-2/t17-,22-,23+,24-,25-/m1/s1	C25H22O13	3-(4-methoxyphenyl)-5-oxido-4-oxo-4H-chromen-7-yl 6-O-(carboxylatoacetyl)-beta-D-glucopyranoside		chebi:35973		formula	C25H22O13
chebi:120958				LSM-32401		240.301	MZDFUNVRSVIFMZ-UHFFFAOYSA-N	C15H16N2O	InChI=1S/C15H16N2O/c16-11-13(14-9-5-2-6-10-17-14)15(18)12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-10H2	C1CCC(=NCC1)C(C#N)C(=O)C2=CC=CC=C2		chebi:76224		lincs	LSM-32401;	;formula	C15H16N2O
chebi:70919				N-docosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		InChI=1S/C44H91N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-43(48)45-41(39-53-54(50,51)52-38-37-46(4,5)6)44(49)42(47)35-32-29-26-24-23-25-28-31-34-40(2)3/h40-42,44,47,49H,7-39H2,1-6H3,(H-,45,48,50,51)/t41-,42+,44-/m0/s1	BQCZSGVJMGSOMZ-KZRDWULCSA-N	C44H91N2O7P	791.17630	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C		chebi:70776		formula	C44H91N2O7P
chebi:109109				2-[(2-methoxyphenoxy)methyl]-1H-benzimidazole		InChI=1S/C15H14N2O2/c1-18-13-8-4-5-9-14(13)19-10-15-16-11-6-2-3-7-12(11)17-15/h2-9H,10H2,1H3,(H,16,17)	MWKOUPJMMYDGLH-UHFFFAOYSA-N	C15H14N2O2	254.284	COC1=CC=CC=C1OCC2=NC3=CC=CC=C3N2				lincs	LSM-20507;	;formula	C15H14N2O2
chebi:122732				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		522.680	C30H42N4O4	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4	NCAOWLICBBXJJW-PFPZSTESSA-N	InChI=1S/C30H42N4O4/c1-21-17-34(18-23-9-8-14-31-16-23)22(2)20-38-27-15-25(32-29(35)24-10-6-5-7-11-24)12-13-26(27)30(36)33(3)19-28(21)37-4/h8-9,12-16,21-22,24,28H,5-7,10-11,17-20H2,1-4H3,(H,32,35)/t21-,22+,28+/m0/s1		chebi:24995		lincs	LSM-34175;	;formula	C30H42N4O4
chebi:10042				Withasomnine		InChI=1S/C12H12N2/c1-2-5-10(6-3-1)11-9-13-14-8-4-7-12(11)14/h1-3,5-6,9H,4,7-8H2	Withasomnine	FOJCJLSJZFQCID-UHFFFAOYSA-N	C1Cc2c(cnn2C1)-c1ccccc1	184.238	C12H12N2				cas	10183-74-1;	;kegg	C10625;	;knapsack	C00002369;	;formula	C12H12N2
chebi:95067				4-iodo-3-nitrobenzamide		InChI=1S/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)	C7H5IN2O3	MDOJTZQKHMAPBK-UHFFFAOYSA-N	292.031	C1=CC(=C(C=C1C(=O)N)[N+](=O)[O-])I				lincs	LSM-6317;	;formula	C7H5IN2O3
chebi:128981				1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		561.630	C30H35N5O6	RPGIBJKWWMWOCH-NCXSOUSFSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CN(C)CC5=CC=NC=C5)[C@H](C)CO	InChI=1S/C30H35N5O6/c1-19-14-35(20(2)17-36)29(37)24-12-22(32-30(38)33-23-5-7-26-27(13-23)40-18-39-26)4-6-25(24)41-28(19)16-34(3)15-21-8-10-31-11-9-21/h4-13,19-20,28,36H,14-18H2,1-3H3,(H2,32,33,38)/t19-,20-,28-/m1/s1				lincs	LSM-40533;	;formula	C30H35N5O6
chebi:86788				lignin cw compound-255		342.110338296	InChI=1S/C19H18O6/c1-13(20)25-16-8-6-15(7-9-16)19(22)24-11-3-4-14-5-10-17(21)18(12-14)23-2/h3-10,12,21H,11H2,1-2H3/b4-3+	CC(=O)OC1=CC=C(C=C1)C(=O)OC/C=C/C=2C=CC(=C(C2)OC)O	C19H18O6	FUIYCVCZGXFYBR-ONEGZZNKSA-N		chebi:36054		formula	C19H18O6
chebi:109886				N-[[(4R,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO	C23H34N2O6S	GOVSZGQIERTMRS-WWMYMODYSA-N	InChI=1S/C23H34N2O6S/c1-16-12-25(17(2)14-26)32(28,29)22-10-9-19(18-7-5-6-8-18)11-20(22)31-21(16)13-24(3)23(27)15-30-4/h7,9-11,16-17,21,26H,5-6,8,12-15H2,1-4H3/t16-,17+,21+/m1/s1	466.593		chebi:35618		lincs	LSM-21314;	;formula	C23H34N2O6S
chebi:124222				4,4,4-trifluoro-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		RKPQTFDXIVHBLJ-HOOSLVGPSA-N	InChI=1S/C28H35F3N4O6/c1-17-14-35(18(2)16-36)26(38)22-13-20(32-25(37)11-12-28(29,30)31)7-10-23(22)41-24(17)15-34(3)27(39)33-19-5-8-21(40-4)9-6-19/h5-10,13,17-18,24,36H,11-12,14-16H2,1-4H3,(H,32,37)(H,33,39)/t17-,18+,24+/m0/s1	C28H35F3N4O6	580.597	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO				lincs	LSM-35664;	;formula	C28H35F3N4O6
chebi:5186		chebi:67925		fucoxanthin		(3'S,5'R,6'R)-3'-acetoxy-5,6-epoxy-3,5'-dihydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-8-one	[H]C(=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C	C42H58O6	658.90632	InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34-,35-,40+,41+,42-/m0/s1	(3S,3'S,5R,5'R,6S,6'R)-3'-(acetyloxy)-6',7'-didehydro-5,6-epoxy-5,5',6,6',7,8-hexahydro-3,5'-dihydroxy-8-oxo-beta,beta-carotene	Fucoxanthin	SJWWTRQNNRNTPU-XJUZQKKNSA-N	(3S,5R,6S,3'S,5'R,6'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,6-epoxy-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-3'-yl acetate		chebi:35307		cas	3351-86-8;	;beilstein	6580822;	;kegg	C08596;	;knapsack	C00003773;	;formula	C42H58O6
chebi:66824				orbiculin A		578.64940	[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1)OC(C)=O	C33H38O9	KYEKMLQQOXNBSD-HJJCBLRASA-N	1beta,2beta-diacetoxy-6alpha,9alpha-bis(benzoyloxy)dihydro-beta-agarofuran	(3R,5S,5aR,6R,7S,9R,9aS,10R)-6,7-bis(acetyloxy)-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine-5,10-diyl dibenzoate	InChI=1S/C33H38O9/c1-19-17-25(38-20(2)34)28(39-21(3)35)32(6)26(40-29(36)22-13-9-7-10-14-22)18-24-27(33(19,32)42-31(24,4)5)41-30(37)23-15-11-8-12-16-23/h7-16,19,24-28H,17-18H2,1-6H3/t19-,24-,25+,26+,27-,28+,32-,33-/m1/s1	(1S,2R,4S,5R,6R,7S,9R,12R)-4,5-diacetoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0(1,6)]dodecane-7,12-diyl dibenzoate		chebi:36054	chebi:47622	chebi:37407		pmid	9461657;	;formula	C33H38O9;	;reaxys	7959601
chebi:104907				N-[4-(4-fluorophenyl)-2-thiazolyl]-2-[(4-methylphenyl)sulfonylamino]benzamide		InChI=1S/C23H18FN3O3S2/c1-15-6-12-18(13-7-15)32(29,30)27-20-5-3-2-4-19(20)22(28)26-23-25-21(14-31-23)16-8-10-17(24)11-9-16/h2-14,27H,1H3,(H,25,26,28)	CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)F	467.539	XWAUCQGRYNYIOT-UHFFFAOYSA-N	C23H18FN3O3S2		chebi:35358		lincs	LSM-16270;	;formula	C23H18FN3O3S2
chebi:98754				2-[(2R,4aS,12aR)-8-[[(2-fluorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)OC	QVBIDJFZXMTPPC-JJXUHFIVSA-N	C24H25FN2O6	InChI=1S/C24H25FN2O6/c1-27-19-9-8-15(12-22(28)31-2)33-21(19)13-32-20-10-7-14(11-17(20)24(27)30)26-23(29)16-5-3-4-6-18(16)25/h3-7,10-11,15,19,21H,8-9,12-13H2,1-2H3,(H,26,29)/t15-,19+,21+/m1/s1	456.464				lincs	LSM-10133;	;formula	C24H25FN2O6
chebi:7466				nandrolone		17beta-hydroxyestr-4-en-3-one	C18H26O2	17beta-hydroxy-19-nor-4-androsten-3-one	(17beta)-17-hydroxyestr-4-en-3-one	InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1	19-Norandrostenolone	Nandrolone	NPAGDVCDWIYMMC-IZPLOLCNSA-N	[H][C@]12CCC(=O)C=C1CC[C@]1([H])[C@]2([H])CC[C@]2(C)[C@@H](O)CC[C@@]12[H]	19-Nortestosterone	274.39780	17beta-hydroxy-4-estren-3-one	4-estren-17beta-ol-3-one		chebi:47909		wikipedia	Nandrolone;	;beilstein	2055849	4690380;	;kegg	D08250	C07254;	;hmdb	HMDB02725;	;gmelin	1228044;	;formula	C18H26O2;	;cas	434-22-0;	;drugbank	DB00984;	;pmid	20020363	11888015	24405322	19055689;	;reaxys	2055849
chebi:132068				(8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoate		(8S)-hydroperoxy-(14S,15R)-EET(1-)	(5Z,8S,9E,11Z)-8-hydroperoxy-13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,9,11-trienoate	InChI=1S/C20H32O5/c1-2-3-7-14-18-19(24-18)15-10-6-9-13-17(25-23)12-8-4-5-11-16-20(21)22/h4,6,8-10,13,17-19,23H,2-3,5,7,11-12,14-16H2,1H3,(H,21,22)/p-1/b8-4-,10-6-,13-9+/t17-,18+,19-/m0/s1	LUBTVGBPYONJJZ-ZYWZSPIWSA-M	351.458	C(CCC([O-])=O)/C=C\\C[C@@H](/C=C/C=C\\C[C@H]1[C@@H](CCCCC)O1)OO	(8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-eicosatrienoate	C20H31O5		chebi:76567	chebi:64012	chebi:131865	chebi:133652	chebi:57560		pmid	25293588;	;formula	C20H31O5
chebi:44095				N-\{4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]phenyl\}-3-(trifluoromethyl)benzamide		449.42803	C24H18F3N5O	N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE	N-{4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide		chebi:22702		pdbechem	MUH;	;formula	C24H18F3N5O
chebi:69680				7-Methoxychamanetin		COc1cc(O)c2C(=O)C[C@H](Oc2c1Cc1ccccc1O)c1ccccc1	InChI=1S/C23H20O5/c1-27-21-13-19(26)22-18(25)12-20(14-7-3-2-4-8-14)28-23(22)16(21)11-15-9-5-6-10-17(15)24/h2-10,13,20,24,26H,11-12H2,1H3/t20-/m0/s1	(2S)-5-Hydroxy-8-(2-hydroxybenzyl)-7-methoxy-2-phenyl-2,3-dihydro-4H-chromen-4-one	376.40190	YPZIHZGUQNBTAR-FQEVSTJZSA-N	C23H20O5				pmid	21973101;	;formula	C23H20O5
chebi:103535				4,4,4-trifluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	C30H47F3N4O6	InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)35-23-10-11-25-24(15-23)28(40)37(21(4)18-38)16-20(3)26(42-14-8-7-9-22(5)43-25)17-36(6)27(39)12-13-30(31,32)33/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H2,34,35,41)/t20-,21+,22+,26-/m0/s1	NPRRWKGRZALGNG-BOCITWAFSA-N	616.714		chebi:24995		lincs	LSM-14879;	;formula	C30H47F3N4O6
chebi:99939				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(pyridin-4-ylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		C19H29N3O4	CCNC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2CC3=CC=NC=C3)O	MKIQWJGRPCGZSV-XLAORIBOSA-N	InChI=1S/C19H29N3O4/c1-2-21-19(24)9-16-3-4-17-18(26-16)13-25-12-15(23)11-22(17)10-14-5-7-20-8-6-14/h5-8,15-18,23H,2-4,9-13H2,1H3,(H,21,24)/t15-,16-,17-,18+/m0/s1	363.452		chebi:18000		lincs	LSM-11318;	;formula	C19H29N3O4
chebi:27388		chebi:3037	chebi:22732		benzoylacetyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxo-3-phenylpropanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}	Benzoylacetyl-Coenzyme A	NHDPIYICCBKNNJ-FUEUKBNZSA-N	C30H42N7O18P3S	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c1ccccc1	Benzoyl acetyl-CoA	3-oxo-3-phenylpropionyl-CoA	913.67814	InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1	Benzoyl acetyl coenzyme A	3-oxo-3-phenylpropionyl-coenzyme A		chebi:17984		um-bbd_compid	c0268;	;kegg	C07118;	;pmid	8136368	12420173;	;formula	C30H42N7O18P3S
chebi:23842				dipyrrolylmethanemethyl-L-cysteine residue		dipyrrole cofactor	pyrromethane cofactor	dipyrromethane cofactor	dipyrrolylmethyl-L-cysteine residue	dipyrrolylmethanemethyl-L-cysteine	C23H28N4O9S	536.55500				resid	AA0252;	;pmid	3042456	18936296;	;formula	C23H28N4O9S
chebi:67557				7-epi-zeaenol		(2E,5S,6S,7R,8E,11S)-5,6,7,15-tetrahydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,8,15,17-pentaen-13-one	COc1cc(O)c2C(=O)O[C@@H](C)C\\C=C\\[C@@H](O)[C@@H](O)[C@@H](O)C\\C=C\\c2c1	paecilomycin F	C19H24O7	InChI=1S/C19H24O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,14-15,18,20-23H,5,8H2,1-2H3/b6-4+,7-3+/t11-,14+,15-,18+/m0/s1	(3S,5E,7R,8S,9S,11E)-7,8,9,16-tetrahydroxy-14-methoxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecin-1-one	364.38970	BPOLRDGTYHVUAY-OURSJTMWSA-N		chebi:35618	chebi:25106	chebi:35681		pmid	21348465	21513293;	;formula	C19H24O7;	;reaxys	21523298
chebi:124851				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		594.701	QQHFRZCKEODSEQ-LFQYBHLRSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	InChI=1S/C35H38N4O5/c1-23-20-39(24(2)22-40)34(42)29-19-27(36-33(41)18-25-10-5-4-6-11-25)16-17-31(29)44-32(23)21-38(3)35(43)37-30-15-9-13-26-12-7-8-14-28(26)30/h4-17,19,23-24,32,40H,18,20-22H2,1-3H3,(H,36,41)(H,37,43)/t23-,24-,32+/m1/s1	C35H38N4O5				lincs	LSM-36293;	;formula	C35H38N4O5
chebi:125600				8-[(2,6-dimethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methylhydrazo]-N-hydroxy-8-oxooctanamide		367.398	HINVJLGHWKNSCY-UHFFFAOYSA-N	InChI=1S/C17H25N3O6/c1-25-14-9-12(21)10-15(26-2)13(14)11-18-19-16(22)7-5-3-4-6-8-17(23)20-24/h9-11,18,24H,3-8H2,1-2H3,(H,19,22)(H,20,23)	C17H25N3O6	COC1=CC(=O)C=C(C1=CNNC(=O)CCCCCCC(=O)NO)OC				lincs	LSM-37144;	;formula	C17H25N3O6
chebi:8246				Pirbuterol acetate		Maxair	Pirbuterol acetate	C12H20N2O3.C2H4O2				cas	65652-44-0;	;kegg	D00686;	;formula	C12H20N2O3.C2H4O2
chebi:118803				N-(cyclopropylmethyl)-2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[(1-methyl-4-imidazolyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		JWTJGHMNSRUWKB-MGPQQGTHSA-N	CN1C=C(N=C1)S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3CC3	InChI=1S/C16H24N4O5S/c1-20-8-16(18-10-20)26(23,24)19-13-5-4-12(25-14(13)9-21)6-15(22)17-7-11-2-3-11/h4-5,8,10-14,19,21H,2-3,6-7,9H2,1H3,(H,17,22)/t12-,13-,14-/m1/s1	384.452	C16H24N4O5S				lincs	LSM-30252;	;formula	C16H24N4O5S
chebi:132073				N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycinate		NZGFEPPUQFZWCS-DJNHXDDZSA-M	N-[12(S)-HPETE]-glycinate	392.510	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoyl]glycinate	C(=C/[C@H](C/C=C\\CCCCC)OO)\\C=C/C/C=C\\CCCC(=O)NCC([O-])=O	InChI=1S/C22H35NO5/c1-2-3-4-5-10-13-16-20(28-27)17-14-11-8-6-7-9-12-15-18-21(24)23-19-22(25)26/h7-11,13-14,17,20,27H,2-6,12,15-16,18-19H2,1H3,(H,23,24)(H,25,26)/p-1/b9-7-,11-8-,13-10-,17-14+/t20-/m0/s1	{[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino}acetate	C22H34NO5	N-12-(S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoyl-glycine	N-[12(S)-HPETE]-Gly(1-)		chebi:35757		formula	C22H34NO5
chebi:9063				Scutianine F		CN[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1[C@@H](Oc2ccc(cc2)\\C=C/NC(=O)[C@H](Cc2ccccc2)NC1=O)C(C)C	651.796	InChI=1S/C38H45N5O5/c1-25(2)34-33(42-36(45)32-15-10-22-43(32)38(47)31(39-3)24-28-13-8-5-9-14-28)37(46)41-30(23-27-11-6-4-7-12-27)35(44)40-21-20-26-16-18-29(48-34)19-17-26/h4-9,11-14,16-21,25,30-34,39H,10,15,22-24H2,1-3H3,(H,40,44)(H,41,46)(H,42,45)/b21-20-/t30-,31-,32-,33-,34-/m0/s1	OKWFLKIFQAURIN-RQXRXZBQSA-N	C38H45N5O5	Scutianine F		chebi:23449		cas	64309-19-9;	;kegg	C10014;	;knapsack	C00002009;	;formula	C38H45N5O5
chebi:126709				N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		SPNWIHHPPMUGLU-NCXSOUSFSA-N	585.522	InChI=1S/C30H34Cl2N4O4/c1-19-15-36(20(2)18-37)29(38)14-23-13-24(34-30(39)22-8-10-33-11-9-22)5-7-27(23)40-28(19)17-35(3)16-21-4-6-25(31)26(32)12-21/h4-13,19-20,28,37H,14-18H2,1-3H3,(H,34,39)/t19-,20-,28-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	C30H34Cl2N4O4		chebi:25529		lincs	LSM-38272;	;formula	C30H34Cl2N4O4
chebi:79222				3-sulfinopropionic acid		GBHSTQUVJWQJOK-UHFFFAOYSA-N	C3H6O4S	OC(=O)CCS(O)=O	InChI=1S/C3H6O4S/c4-3(5)1-2-8(6)7/h1-2H2,(H,4,5)(H,6,7)	3-sulfinopropanoic acid	138.14200		chebi:37783	chebi:25384		metacyc	CPD-16584;	;reaxys	1759839;	;formula	C3H6O4S;	;pmid	18456849	4151409
chebi:18132		chebi:13986	chebi:23214	chebi:44707	chebi:3667	chebi:12720		phosphocholine		O-Phosphocholine	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1	C5H15NO4P	Choline phosphate	N,N,N-trimethyl-2-(phosphonooxy)ethanaminium	N-Trimethyl-2-aminoethylphosphonate	Phosphorylcholine	PHOSPHOCHOLINE	184.15070	ChoP	O-phosphocholine	C[N+](C)(C)CCOP(O)(O)=O	Trimethyl(2-(phosphonooxy)ethyl)ammonium	Phosphoryl-choline	YHHSONZFOIEMCP-UHFFFAOYSA-O	Phosphocholine		chebi:36700		beilstein	1784889;	;pdbechem	PC;	;kegg	C00588;	;hmdb	HMDB01565;	;gmelin	2594827;	;formula	C5H15NO4P;	;cas	107-73-3;	;drugbank	DB03945;	;pmid	6420466	19748321	19758165	7450902	15267227	23572077	19369878	10596404	24012478	6790611	10456913	10811914	18684852	11437497	11908950	15583011;	;knapsack	C00007299;	;reaxys	1784889
chebi:69977				Sequosempervirin F		OSCHVWVCQJBFNN-USXIJHARSA-N	C18H20O5	InChI=1S/C18H20O5/c1-22-18-8-12(4-7-15(18)20)14-9-17(23-10-16(14)21)11-2-5-13(19)6-3-11/h2-8,14,16-17,19-21H,9-10H2,1H3/t14-,16+,17+/m0/s1	COc1cc(ccc1O)[C@@H]1C[C@@H](OC[C@H]1O)c1ccc(O)cc1	316.34840				pmid	21226514;	;formula	C18H20O5
chebi:66466				E-senegasaponin b		1427.52960	InChI=1S/C69H102O31/c1-29-53(97-57-48(81)44(77)38(27-90-57)95-59-49(82)45(78)42(75)36(25-70)93-59)47(80)51(84)58(91-29)98-55-52(85)54(96-41(74)16-11-31-9-12-32(89-8)13-10-31)30(2)92-61(55)100-63(88)68-20-19-64(3,4)23-34(68)33-14-15-39-65(5)24-35(73)56(99-60-50(83)46(79)43(76)37(26-71)94-60)67(7,62(86)87)40(65)17-18-66(39,6)69(33,28-72)22-21-68/h9-14,16,29-30,34-40,42-61,70-73,75-85H,15,17-28H2,1-8H3,(H,86,87)/b16-11+/t29-,30+,34-,35-,36+,37+,38+,39+,40+,42-,43+,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55+,56-,57-,58-,59-,60-,61-,65+,66+,67-,68-,69-/m0/s1	C69H102O31	beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-1-O-[(2beta,3beta)-3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl]-4-O-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-beta-D-galactopyranose	[H][C@]1(OC[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@@H](OC(=O)\\C=C\\c3ccc(OC)cc3)[C@@H](C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O)[C@@H]1O	FVWWKTQCICTOAX-QQJABJKRSA-N	3-O-beta-D-glucopyranosylpresenegenin-28-O-[beta-D-galactopyranosyl(1->4)-beta-D-xylopyranosyl(1->4)-alpha-L-rhamnopyranosyl(1->2)][4-O-(E)-4''-methoxycinnamoyl]-beta-D-fucopyranoside		chebi:74448		reaxys	7333674;	;formula	C69H102O31;	;pmid	8582013
chebi:119214				LSM-30663		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C33H36FN3O4/c1-21-17-37(22(2)19-38)33(40)31-30(27-11-7-8-12-28(27)36(31)4)26-10-6-5-9-24(26)20-41-29(21)18-35(3)32(39)23-13-15-25(34)16-14-23/h5-16,21-22,29,38H,17-20H2,1-4H3/t21-,22-,29-/m0/s1	C33H36FN3O4	557.656	RTAWYMNQWKWMFE-SYZUXVNWSA-N		chebi:46867		lincs	LSM-30663;	;formula	C33H36FN3O4
chebi:9463				testosterone cypionate		Testosterone cypionate	Testosterone cyclopentanepropionate	3-oxoandrost-4-en-17beta-yl 3-cyclopentylpropanoate	testosterone 17beta-cyclopentylpropionate	InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1	Testosterone cyclopentylpropionate	testosterone 17beta-cyclopentanepropionate	C27H40O3	412.60470	HPFVBGJFAYZEBE-ZLQWOROUSA-N	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])OC(=O)CCC1CCCC1	testosterone 17beta-cypionate		chebi:35915		beilstein	3174363;	;kegg	D00957	C08156;	;formula	C27H40O3;	;lipid_maps_instance	LMST02020074;	;cas	58-20-8;	;drugbank	DB00624
chebi:108918				1-tetradecanoyl-2-hexadecanoyl-3-[(9Z)-octadecenoyl]-sn-glycerol		TG(14:0/16:0/18:1(9Z))[iso6]	TG(14:0/16:0/18:1(9Z))	C51H96O6	805.306	1-myristoyl-2-palmitoyl-3-oleoyl-sn-glycerol	O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\\CCCCCCCC	InChI=1S/C51H96O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h24-25,48H,4-23,26-47H2,1-3H3/b25-24-/t48-/m1/s1	GPXZOHHIWJNYTJ-FOBNYNKYSA-N	(2R)-2-(hexadecanoyloxy)-3-(tetradecanoyloxy)propyl (9Z)-octadec-9-enoate		chebi:64615	chebi:85726		formula	C51H96O6;	;lipid_maps_instance	LMGL03014226
chebi:98351				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]oxan-3-yl]pyridine-3-carboxamide		397.468	YSDDRAAKFDNITG-JOCLIGHLSA-N	InChI=1S/C22H27N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-8,11,13,15,18-20,26H,9-10,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18+,19-,20+/m0/s1	C22H27N3O4	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3				lincs	LSM-9730;	;formula	C22H27N3O4
chebi:38578				azamethiphos		S-6-chloro-2,3-dihydro-2-oxo-1,3-oxazolo(4,5-b)pyridin-3-ylmethyl O,O-dimethyl phosphorothioate	C9H10ClN2O5PS	S-((6-chloro-2-oxooxazolo(4,5-b)pyridin-3(2H)-yl)methyl) O,O-dimethylphosphorothioate	InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3	VNKBTWQZTQIWDV-UHFFFAOYSA-N	S-((6-Chloro-2,3-dihydro-2-oxo-1,3-oxazolo-(4,5-b)pyridin-3-yl)methyl) O,O-dimethyl phosphorothioate	6-chloro-3-dimethoxyphosphinoylthiomethyl-1,3-oxazolo(4,5-b)pyridin-2(3H)-one	324.67864	COP(=O)(OC)SCn1c2ncc(Cl)cc2oc1=O	S-[(6-chloro-2-oxo[1,3]oxazolo[4,5-b]pyridin-3(2H)-yl)methyl] O,O-dimethyl thiophosphate	S-[(6-chloro-2-oxo[1,3]oxazolo[4,5-b]pyridin-3(2H)-yl)methyl] O,O-dimethyl phosphorothioate				beilstein	1086470;	;cas	35575-96-3;	;kegg	C18702	D07479;	;formula	C9H10ClN2O5PS
chebi:1898				4-Methylene-2-oxoglutarate		C6H6O5	InChI=1S/C6H6O5/c1-3(5(8)9)2-4(7)6(10)11/h1-2H2,(H,8,9)(H,10,11)	4-Methylene-2-oxoglutarate	OC(=O)C(=C)CC(=O)C(O)=O	OARCEFMISOKEKI-UHFFFAOYSA-N	2-Methylidene-4-oxopentanedioic acid	158.109	4-Carboxy-2-oxo-4-pentenoate		chebi:25754		kegg	C06035;	;formula	C6H6O5
chebi:83788				(S)-secbumeton		CCNc1nc(N[C@@H](C)CC)nc(OC)n1	InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)/t7-/m0/s1	C10H19N5O	N-[(2S)-butan-2-yl]-N'-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine	225.29080	ZJMZZNVGNSWOOM-ZETCQYMHSA-N		chebi:83786		formula	C10H19N5O
chebi:69987				Mammea B/AB, (-)-		PQMOXTJVIYEOQL-ZDUSSCGKSA-N	InChI=1S/C22H28O5/c1-6-8-14-11-16(23)27-22-15(10-9-12(3)4)20(25)18(21(26)17(14)22)19(24)13(5)7-2/h9,11,13,25-26H,6-8,10H2,1-5H3/t13-/m0/s1	372.45470	C22H28O5	CCCc1cc(=O)oc2c(CC=C(C)C)c(O)c(C(=O)[C@@H](C)CC)c(O)c12				pmid	21214226;	;formula	C22H28O5
chebi:71835				phosphatidylethanolamine O-32:3 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	phosphatidylethanolamine(O-32:3)	PE O-32:3	C37H70NO7P	PE(O-32:3)	671.9280		chebi:68488		formula	C37H70NO7P
chebi:133082				(2R,3R)-2-hydroxy-3-methylpentanoate		RILPIWOPNGRASR-RFZPGFLSSA-M	InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m1/s1	C6H11O3	131.150	(2R,3R)-2-hydroxy-3-methylvalerate	(2R,3R)-isoleucate	2-hydroxy-3-methylpentanoate	O[C@H]([C@@H](CC)C)C([O-])=O	(R,R)-isoleucate	2-hydroxy-3-methylvalerate		chebi:76177	chebi:133085		formula	C6H11O3
chebi:77218				(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoate		C38:5(omega-3)(1-)	GHNFMHOEKFLHDS-JLNKQSITSA-M	all-cis-octatriaconta-23,26,29,32,35-pentaenoate	553.92200	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCCCCC([O-])=O	C38H65O2	(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoate	(23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoate	InChI=1S/C38H66O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38(39)40/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-37H2,1H3,(H,39,40)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-		chebi:76567	chebi:78094	chebi:58950		formula	C38H65O2
chebi:75088				pentadecenoic acid		pentadecenoic acids	15:1	C15:1	pentadecenoic acid		chebi:15904	chebi:25413	chebi:59202		formula	
chebi:63031				1,2-di-O-myristoyl-sn-glycero-3-phosphosulfocholine		dimyristoylphosphatidylsulfocholine	(2R)-2,3-bis(tetradecanoyloxy)propyl 2-(dimethylsulfonio)ethyl phosphate	ditetradecanoyl-sn-glycero-3-phosphosulfocholine	InChI=1S/C35H69O8PS/c1-5-7-9-11-13-15-17-19-21-23-25-27-34(36)40-31-33(32-42-44(38,39)41-29-30-45(3)4)43-35(37)28-26-24-22-20-18-16-14-12-10-8-6-2/h33H,5-32H2,1-4H3/t33-/m1/s1	1,2-di-O-tetradecanoyl-sn-glycero-3-phosphosulfocholine	1,2-ditetradecanoyl-sn-glycero-3-phosphosulfocholine	680.95600	DMPSC	CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[S+](C)C)OC(=O)CCCCCCCCCCCCC	dimyristoylphosphatidyl sulfocholine	C35H69O8PS	dimyristoyl-sn-glycero-3-phosphosulfocholine	SIAMJSNNNCYTRM-MGBGTMOVSA-N		chebi:63032	chebi:87691		pmid	2190620;	;reaxys	4058280;	;formula	C35H69O8PS;	;lipid_maps_instance	LMGP00000051
chebi:4732				E3040		CNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1	InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)	C16H17N3OS	IONAQTGMWFXHIX-UHFFFAOYSA-N	E3040	299.392				kegg	C11593;	;formula	C16H17N3OS
chebi:35322				(1R)-1-phenylethanamine		C[C@@H](N)c1ccccc1	RQEUFEKYXDPUSK-SSDOTTSWSA-N	(1R)-1-phenylethanamine	D-alpha-methylbenzylamine	InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m1/s1	121.17968	C8H11N	(alphaR)-alpha-methylbenzenemethanamine	(R)-alpha-methylbenzenemethanamine		chebi:670		beilstein	2410916;	;formula	C8H11N;	;gmelin	2894;	;cas	3886-69-9;	;pmid	3747266;	;reaxys	2410916
chebi:142290				anagrelide		6,7-dichloro-1,5-dihydroimidazo[2,1-]quinazolin-2(3H)-one	anagrelidum	256.08800	anagrelida	OTBXOEAOVRKTNQ-UHFFFAOYSA-N	InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)	Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl	C10H7Cl2N3O	anagrelide				wikipedia	Anagrelide;	;beilstein	619582;	;lincs	LSM-3380;	;kegg	D07455;	;formula	C10H7Cl2N3O;	;cas	68475-42-3;	;drugbank	DB00261
chebi:35890				trimethylphosphine		trimethylphosphine	Me3P	76.07732	PMe3	trimethylphosphane	trimethylphosphorus	C3H9P	YWWDBCBWQNCYNR-UHFFFAOYSA-N	(CH3)3P	trimethyl phosphine	InChI=1S/C3H9P/c1-4(2)3/h1-3H3	CP(C)C				cas	594-09-2;	;formula	C3H9P
chebi:324935		chebi:48636		fumagillol		C16H26O4	[C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@H](OC)[C@@H](CC[C@]13CO3)O	(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol	282.376	InChI=1S/C16H26O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,11-14,17H,6-9H2,1-4H3/t11-,12-,13-,14-,15+,16+/m1/s1	CEVCTNCUIVEQOY-JQOWZUPLSA-N		chebi:133131	chebi:35681		beilstein	5340842;	;cas	108102-51-8;	;pmid	12520508	11506622;	;formula	282.376	C16H26O4
chebi:86631				G b S b S		NTPNEICNMVIAFH-UHFFFAOYSA-N	CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(COC(C)=O)C(C=3C=CC(=C(C3)OC)OC(C)=O)OC(C)=O)OC)OC(C)=O)OC	C40H48O17	800.2891500759999	InChI=1S/C40H48O17/c1-21-14-31(47-8)39(32(15-21)48-9)57-36(20-52-23(3)42)38(55-26(6)45)28-17-33(49-10)40(34(18-28)50-11)56-35(19-51-22(2)41)37(54-25(5)44)27-12-13-29(53-24(4)43)30(16-27)46-7/h12-18,35-38H,19-20H2,1-11H3				formula	C40H48O17
chebi:104332				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C26H41N3O5	WMGIIIYIYFXVGX-YDIMBITNSA-N	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3CCOCC3)C	InChI=1S/C26H41N3O5/c1-6-25(30)27-21-7-8-23-22(13-21)26(31)28(4)16-24(32-5)18(2)14-29(19(3)17-34-23)15-20-9-11-33-12-10-20/h7-8,13,18-20,24H,6,9-12,14-17H2,1-5H3,(H,27,30)/t18-,19+,24-/m1/s1	475.622		chebi:24995		lincs	LSM-15697;	;formula	C26H41N3O5
chebi:131721				sulfamazone		rac-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl){4-[(6-methoxypyridazin-3-yl)sulfamoyl]anilino}methanesulfonic acid	alpha-{p-[(6-methoxy-3-pyridazinyl)sulfamoyl]anilino}-2,3-dimethyl-5-oxo-1-phenyl-3-pyrazoline-4-methanesulfonic acid	sulfamazone	C23H24N6O7S2	sulfamazonum	sulfamazona	560.606		chebi:87228		cas	65761-24-2;	;patent	GB1035463;	;kegg	D07241;	;reaxys	874564;	;formula	C23H24N6O7S2
chebi:122476				N-[(2S,3R,6R)-6-[2-[[cyclohexyl(oxo)methyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridinecarboxamide		389.489	VLQCPCSLOMVUJP-ZHALLVOQSA-N	C1CCC(CC1)C(=O)NCC[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=CC=CC=N3	C21H31N3O4	InChI=1S/C21H31N3O4/c25-14-19-17(24-21(27)18-8-4-5-12-22-18)10-9-16(28-19)11-13-23-20(26)15-6-2-1-3-7-15/h4-5,8,12,15-17,19,25H,1-3,6-7,9-11,13-14H2,(H,23,26)(H,24,27)/t16-,17-,19-/m1/s1				lincs	LSM-33919;	;formula	C21H31N3O4
chebi:103168				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-morpholinyl)ethanone		InChI=1S/C27H35N3O5/c31-23-17-30(16-20-2-1-3-22(14-20)21-6-8-28-9-7-21)25-5-4-24(35-26(25)19-34-18-23)15-27(32)29-10-12-33-13-11-29/h1-3,6-9,14,23-26,31H,4-5,10-13,15-19H2/t23-,24-,25-,26+/m0/s1	C1C[C@H]2[C@@H](COC[C@H](CN2CC3=CC=CC(=C3)C4=CC=NC=C4)O)O[C@@H]1CC(=O)N5CCOCC5	C27H35N3O5	VMOCTUISBGPURH-ASDGIDEWSA-N	481.585				lincs	LSM-14513;	;formula	C27H35N3O5
chebi:133684				glycochenodeoxycholic acid glucuronide anion		glycochenodeoxycholate glucuronide	glycochenodeoxycholic acid glucuronide anions		chebi:50160		
chebi:124225				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		527.620	MNOGTMRURUHZHU-KHCICDEESA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3CCCCC3)[C@H](C)CO	C27H40F3N3O4	InChI=1S/C27H40F3N3O4/c1-18-14-33(19(2)17-34)26(36)22-13-21(31-25(35)11-12-27(28,29)30)9-10-23(22)37-24(18)16-32(3)15-20-7-5-4-6-8-20/h9-10,13,18-20,24,34H,4-8,11-12,14-17H2,1-3H3,(H,31,35)/t18-,19-,24-/m1/s1				lincs	LSM-35667;	;formula	C27H40F3N3O4
chebi:3314				calcium glucoheptonate		calcium gluceptate	InChI=1S/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6?;/m11./s1	calcium bis[(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate]	FATUQANACHZLRT-KMRXSBRUSA-L	[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O	490.42500	glucoheptonate de calcium	calcii glucoheptonas	calcium bis[(2xi)-D-glycero-D-gulo-heptonate]	calcium bis[(2xi)-D-glycero-D-ido-heptonate]	calcium (2xi)-D-gluco-heptonate (1:2)	C14H26CaO16	calcium (2xi)-D-gluco-heptonate	calcium glucoheptonate	glucoheptonato calcico	calcium glucoheptonate (1:2)				cas	29039-00-7;	;drugbank	DB00326;	;kegg	D00934;	;formula	C14H26CaO16
chebi:93487				1-[3-(9-carbazolyl)propyl]-4-(2-methoxyphenyl)-4-piperidinol		InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3	C27H30N2O2	414.540	COC1=CC=CC=C1C2(CCN(CC2)CCCN3C4=CC=CC=C4C5=CC=CC=C53)O	XZZYCJOGZYEPPW-UHFFFAOYSA-N				lincs	LSM-3905;	;formula	C27H30N2O2
chebi:104520				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		489.605	C26H39N3O6	CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@H]1C)C)OC)C	MDHLDPDUZLKUJE-PMAPCBKXSA-N	InChI=1S/C26H39N3O6/c1-6-24(30)29-14-17(2)23(33-5)15-28(4)26(32)21-8-7-20(13-22(21)35-16-18(29)3)27-25(31)19-9-11-34-12-10-19/h7-8,13,17-19,23H,6,9-12,14-16H2,1-5H3,(H,27,31)/t17-,18-,23-/m1/s1		chebi:24995		lincs	LSM-15884;	;formula	C26H39N3O6
chebi:17397		chebi:1608	chebi:20137	chebi:11861		3-methyloxindole		3-methyl-1,3-dihydroindol-2-one	3-Methyloxindole	3-methyl-1,3-dihydro-2H-indol-2-one	C1=2C(C(C)C(N1)=O)=CC=CC2	147.174	1,3-Dihydro-3-methyl-2H-indol-2-one	BBZCPUCZKLTAJQ-UHFFFAOYSA-N	C9H9NO	InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)		chebi:38459		cas	1504-06-9;	;kegg	C02366;	;formula	C9H9NO
chebi:33083				fluoranthene		C16H10	c1ccc-2c(c1)-c1cccc3cccc-2c13	benzo[jk]fluorene	202.25060	fluoranthene	InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H	GVEPBJHOBDJJJI-UHFFFAOYSA-N				wikipedia	Fluoranthene;	;beilstein	1907918;	;kegg	C19425;	;gmelin	262216;	;formula	C16H10;	;cas	206-44-0;	;reaxys	1907918;	;metacyc	CPD-15564;	;pmid	24151025	15278918	23943046	17258277
chebi:96223				(2S,3S)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C25H37N3O5/c1-17-13-28(18(2)16-29)25(31)22-11-21(6-5-19(3)30)12-26-24(22)33-23(17)15-27(4)14-20-7-9-32-10-8-20/h11-12,17-20,23,29-30H,7-10,13-16H2,1-4H3/t17-,18-,19-,23+/m0/s1	AEYCXANGZGGWKX-KEXUJGGDSA-N	459.579	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@@H]1CN(C)CC3CCOCC3)[C@@H](C)CO	C25H37N3O5		chebi:35618		lincs	LSM-7602;	;formula	C25H37N3O5
chebi:101189				(2R,3R,4R)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-azetidinecarbonitrile		COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)C4CC4)CO	C24H22N2O3	InChI=1S/C24H22N2O3/c1-29-22-5-3-2-4-17(22)9-6-16-7-10-18(11-8-16)23-20(14-25)26(21(23)15-27)24(28)19-12-13-19/h2-5,7-8,10-11,19-21,23,27H,12-13,15H2,1H3/t20-,21-,23+/m0/s1	386.444	VFHDDKSZNLSDOB-QNWVGRARSA-N				lincs	LSM-12558;	;formula	C24H22N2O3
chebi:95001				2-methylpropanethioic acid S-[2-[[[1-(2-ethylbutyl)cyclohexyl]-oxomethyl]amino]phenyl] ester		YZQLWPMZQVHJED-UHFFFAOYSA-N	389.596	C23H35NO2S	InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)	CCC(CC)CC1(CCCCC1)C(=O)NC2=CC=CC=C2SC(=O)C(C)C		chebi:13248		lincs	LSM-6227;	;formula	C23H35NO2S
chebi:48697				alpha-campholenaldehyde		2,2,3-Trimethylcyclopent-3-en-1-yl acetaldehyde	alpha-Campholenaldehyde	152.23340	InChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3	OGCGGWYLHSJRFY-UHFFFAOYSA-N	(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde	2,2,3-trimethyl-3-cyclopentene-1-acetaldehyde	alpha-campholenic aldehyde	2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde	C10H16O	campholenic aldehyde	[H]C(=O)CC1CC=C(C)C1(C)C		chebi:73359		agr	IND20393379;	;patent	CN101541728	WO02090261	CN1660746	WO2008017184	US2010004489;	;reaxys	1859709;	;formula	C10H16O;	;cas	91819-58-8
chebi:130431				4,4,4-trifluoro-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		SGONDPMGILSHIM-KHCICDEESA-N	536.587	C27H35F3N4O4	InChI=1S/C27H35F3N4O4/c1-18-14-34(19(2)17-35)26(37)13-21-12-22(32-25(36)6-9-27(28,29)30)4-5-23(21)38-24(18)16-33(3)15-20-7-10-31-11-8-20/h4-5,7-8,10-12,18-19,24,35H,6,9,13-17H2,1-3H3,(H,32,36)/t18-,19-,24-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO				lincs	LSM-41980;	;formula	C27H35F3N4O4
chebi:79924				Androst-4-ene-3alpha,17beta-diol diacetate		374.51370	3alpha,17beta-Diacetoxyandrost-4-ene	CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O	FKDRTPPOFBKQAT-KVWWBZGASA-N	C23H34O4	InChI=1S/C23H34O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h13,17-21H,5-12H2,1-4H3/t17-,18+,19+,20+,21+,22+,23+/m1/s1				kegg	C15423;	;formula	C23H34O4
chebi:86769				lignin cw compound-2079		610.205026528	C32H34O12	CC(=O)OC1=CC=C(C=C1)/C=C/C(=O)OC[C@H]([C@@H](C2=CC(=C(C(=C2)OC)OC(C)=O)OC)O)OC3=C(C=CC=C3OC)OC	InChI=1S/C32H34O12/c1-19(33)42-23-13-10-21(11-14-23)12-15-29(35)41-18-28(44-31-24(37-3)8-7-9-25(31)38-4)30(36)22-16-26(39-5)32(43-20(2)34)27(17-22)40-6/h7-17,28,30,36H,18H2,1-6H3/b15-12+/t28-,30-/m1/s1	CLCQNEFEJDVTAT-AZHKCVBFSA-N				formula	C32H34O12
chebi:123407				4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid (4-methoxyphenyl)methyl ester		InChI=1S/C21H22N2O6/c1-12-18(20(25)29-11-13-4-7-15(27-2)8-5-13)19(23-21(26)22-12)14-6-9-16(24)17(10-14)28-3/h4-10,19,24H,11H2,1-3H3,(H2,22,23,26)	C21H22N2O6	CC1=C(C(NC(=O)N1)C2=CC(=C(C=C2)O)OC)C(=O)OCC3=CC=C(C=C3)OC	398.410	ITNSGLCHRFJDOV-UHFFFAOYSA-N		chebi:51683		lincs	LSM-34849;	;formula	C21H22N2O6
chebi:81120				Fraxidin		222.19410	COc1cc2ccc(=O)oc2c(O)c1OC	8-Hydroxy-6,7-dimethoxy-2H-1-benzopyran-2-one	InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)9(13)11(7)15-2/h3-5,13H,1-2H3	C11H10O5	QNFBKOHHLAWWTC-UHFFFAOYSA-N				cas	525-21-3;	;kegg	C17479;	;formula	C11H10O5
chebi:106224				N-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide		InChI=1S/C19H27BrN2O5S/c1-12-9-22(13(2)11-23)28(25,26)18-7-6-15(20)8-16(18)27-17(12)10-21(3)19(24)14-4-5-14/h6-8,12-14,17,23H,4-5,9-11H2,1-3H3/t12-,13-,17+/m0/s1	QHGLBWHFCGZTIC-GDZNZVCISA-N	475.398	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)C3CC3)[C@@H](C)CO	C19H27BrN2O5S		chebi:35618		lincs	LSM-17585;	;formula	C19H27BrN2O5S
chebi:28249		chebi:19613	chebi:1130		2-hydroxy-5-methyl-cis,cis-muconic acid		InChI=1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-3,8H,1H3,(H,9,10)(H,11,12)/b4-2-,5-3+	(2E,4Z)-5-methyl-2-hydroxy-2,4-hexadiene-1,6-dioic acid	C\\C(=C\\C=C(\\O)C(O)=O)C(O)=O	(2E,4Z)-2-hydroxy-5-methylhexa-2,4-dienedioic acid	C7H8O5	PQXOJASKFLIATD-VOERYJCWSA-N	172.13540		chebi:35692	chebi:33823		kegg	C07478;	;reaxys	1777634;	;formula	C7H8O5
chebi:57668				D-ornithinium(1+)		D-ornithine	(2R)-2,5-diammoniopentanoate	InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m1/s1	C5H13N2O2	AHLPHDHHMVZTML-SCSAIBSYSA-O	(2R)-2,5-diazaniumylpentanoate	133.16890	D-ornithinium cation	[NH3+]CCC[C@@H]([NH3+])C([O-])=O				metacyc	CPD-217;	;formula	C5H13N2O2
chebi:84878				20-methyldocosanoic acid		MZRXKFZYUOFQRH-UHFFFAOYSA-N	354.61010	20-methyldocosanoic acid	20-methylbehenic acid	CCC(C)CCCCCCCCCCCCCCCCCCC(O)=O	C23H46O2	InChI=1S/C23H46O2/c1-3-22(2)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23(24)25/h22H,3-21H2,1-2H3,(H,24,25)		chebi:15904	chebi:39417	chebi:62499		reaxys	1727734;	;formula	C23H46O2;	;lipid_maps_instance	LMFA01020020
chebi:50026				(+)-beta-pinene		136.23404	(1R,5R)-pin-2(10)-ene	InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1	(1R,5R)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane	CC1(C)[C@@H]2CCC(=C)[C@H]1C2	WTARULDDTDQWMU-RKDXNWHRSA-N	(+)-beta-pinene	C10H16		chebi:50025		formula	C10H16
chebi:72610				8-HDoHE		344.48770	InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21(23)19-16-13-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,19,21,23H,2,5,8,11,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,14-13-,15-12-,19-16+	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CC(O)\\C=C\\C=C/CCC(O)=O	(+/-)-8-HDoHE	C22H32O3	ZHBVYDMSPDDAKE-VTIZNUJUSA-N	(4Z,6E,10Z,13Z,16Z,19Z)-8-hydroxydocosa-4,6,10,13,16,19-hexaenoic acid	(+/-)-8-hydroxy-4Z,6E,10Z,13Z,16Z,19Z-docosahexaenoic acid		chebi:72790		formula	C22H32O3;	;lipid_maps_instance	LMFA04000026
chebi:129382				N-[[(2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-2-pyridinecarboxamide		C20H23N3O4	GTTXVUOBMUATPQ-YQVWRLOYSA-N	369.415	InChI=1S/C20H23N3O4/c1-27-13-18(25)23-16(11-22-20(26)15-9-5-6-10-21-15)19(17(23)12-24)14-7-3-2-4-8-14/h2-10,16-17,19,24H,11-13H2,1H3,(H,22,26)/t16-,17+,19+/m0/s1	COCC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3				lincs	LSM-40933;	;formula	C20H23N3O4
chebi:95492				N-[[(4S,5R)-8-(2-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		InChI=1S/C24H31FN2O6S/c1-16-12-27(17(2)14-28)34(30,31)23-10-9-18(19-7-5-6-8-20(19)25)11-21(23)33-22(16)13-26(3)24(29)15-32-4/h5-11,16-17,22,28H,12-15H2,1-4H3/t16-,17-,22-/m0/s1	C24H31FN2O6S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO	YKCDBQLHOOFCLT-HOIFWPIMSA-N	494.578				lincs	LSM-6871;	;formula	C24H31FN2O6S
chebi:35005				tetrachlorvinphos		(1Z)-2-chloro-1-(2,4,5-trichlorophenyl)ethenyl dimethyl phosphate	UBCKGWBNUIFUST-YHYXMXQVSA-N	C10H9Cl4O4P	Stirophos	COP(=O)(OC)O\\C(c1cc(Cl)c(Cl)cc1Cl)=C/Cl	InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5-	Gardona	Stirofos	(Z)-2-Chloro-1-(2,4,5-trichlorophenyl)vinyl dimethyl phosphate	365.96062	2-Chloro-1-(2,4,5-trichlorophenyl)vinyl dimethyl phosphate	Tetrachlorvinphos		chebi:27096		cas	22248-79-9;	;beilstein	1890909;	;kegg	C14513	D05929;	;formula	C10H9Cl4O4P
chebi:78286				8-demethyl-8-(2,3-O-dimethyl-alpha-L-rhamnosyl)tetracenomycin C		8-demethyl-8-(2,3-di-O-methyl-alpha-L-rhamnosyl)-tetracenomycin C	C30H32O15	NIRLIWMQNRJEDG-RARRKIFNSA-N	CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(O)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@@H]1OC	632.56610	InChI=1S/C30H32O15/c1-10-17-12(8-14(18(10)27(37)43-6)45-28-23(42-5)22(41-4)20(32)11(2)44-28)7-13-19(21(17)33)26(36)29(38)16(31)9-15(40-3)25(35)30(29,39)24(13)34/h7-9,11,20,22-23,25,28,32-33,35,38-39H,1-6H3/t11-,20-,22+,23+,25+,28-,29+,30+/m0/s1	methyl (6aR,7S,10aR)-3-[(6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranosyl)oxy]-6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate		chebi:25248	chebi:27848	chebi:51286	chebi:51689	chebi:47985		metacyc	CPD-16639;	;formula	C30H32O15;	;pmid	11376004
chebi:130560				(2R,3S)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		KHGWYQNTVNQZQS-UZINWLIJSA-N	463.613	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO	InChI=1S/C28H37N3O3/c1-20-16-31(21(2)19-32)28(33)25-14-24(23-12-8-5-9-13-23)15-29-27(25)34-26(20)18-30(3)17-22-10-6-4-7-11-22/h4,6-7,10-12,14-15,20-21,26,32H,5,8-9,13,16-19H2,1-3H3/t20-,21+,26-/m0/s1	C28H37N3O3				lincs	LSM-42109;	;formula	C28H37N3O3
chebi:127807				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CNC	553.738	HTMJKWITGYZJOG-AZXNSQLWSA-N	C26H39N3O6S2	InChI=1S/C26H39N3O6S2/c1-18-16-29(19(2)17-30)26(31)22-14-21(28-37(32,33)25-9-7-13-36-25)10-11-23(22)35-20(3)8-5-6-12-34-24(18)15-27-4/h7,9-11,13-14,18-20,24,27-28,30H,5-6,8,12,15-17H2,1-4H3/t18-,19-,20-,24+/m0/s1		chebi:24995		lincs	LSM-39363;	;formula	C26H39N3O6S2
chebi:131458				sphingomyelin d18:1/18:3		sphingomyelin(d18:1/18:3)	724.551926	C41H77N2O6P	N-octadecatrienoylsphingosine-1-phosphocholine	[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(COP(OCC[N+](C)(C)C)(=O)[O-])NC(=O)*	SM d18:1/18:3	SM(d18:1/18:3)		chebi:17636	chebi:72521		formula	C41H77N2O6P
chebi:109142				1-[4-amino-3-[2-(1-pyrrolidinyl)ethylthio]-5-thieno[2,3-c]isothiazolyl]ethanone		CC(=O)C1=C(C2=C(SN=C2S1)SCCN3CCCC3)N	WLGMOXHXQGODFR-UHFFFAOYSA-N	C13H17N3OS3	327.492	InChI=1S/C13H17N3OS3/c1-8(17)11-10(14)9-12(19-11)15-20-13(9)18-7-6-16-4-2-3-5-16/h2-7,14H2,1H3				lincs	LSM-20540;	;formula	C13H17N3OS3
chebi:113554				3-methyl-4-isoquinolinecarbonitrile		168.195	C11H8N2	SZWLGBJCLZDZBY-UHFFFAOYSA-N	InChI=1S/C11H8N2/c1-8-11(6-12)10-5-3-2-4-9(10)7-13-8/h2-5,7H,1H3	CC1=C(C2=CC=CC=C2C=N1)C#N				lincs	LSM-24982;	;formula	C11H8N2
chebi:31308				Brotizolam		C15H10BrClN4S	Lendormin (TN)	Brotizolam				cas	57801-81-7;	;kegg	D01744;	;formula	C15H10BrClN4S
chebi:114073				N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide		InChI=1S/C27H32N4O5S/c1-19-15-31(20(2)17-32)37(34,35)26-10-9-22(23-13-28-18-29-14-23)12-24(26)36-25(19)16-30(3)27(33)11-21-7-5-4-6-8-21/h4-10,12-14,18-20,25,32H,11,15-17H2,1-3H3/t19-,20-,25+/m1/s1	C27H32N4O5S	LQAOJDLPUWWIJF-FHAGJXEFSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@H](C)CO	524.634				lincs	LSM-25505;	;formula	C27H32N4O5S
chebi:67539				candidusin A		7-(4-hydroxyphenyl)-6,9-dimethoxydibenzo[b,d]furan-2,3-diol	InChI=1S/C20H16O6/c1-24-17-8-12(10-3-5-11(21)6-4-10)19(25-2)20-18(17)13-7-14(22)15(23)9-16(13)26-20/h3-9,21-23H,1-2H3	352.33740	COc1cc(-c2ccc(O)cc2)c(OC)c2oc3cc(O)c(O)cc3c12	LMJVXQOOTLMXHB-UHFFFAOYSA-N	C20H16O6		chebi:35618		pmid	21486068;	;formula	C20H16O6;	;reaxys	6878366
chebi:113945				4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C30H35N3O6/c1-19-15-33(20(2)18-34)29(35)26-13-24(23-6-5-7-25(12-23)38-4)14-31-28(26)39-27(19)17-32(3)16-21-8-10-22(11-9-21)30(36)37/h5-14,19-20,27,34H,15-18H2,1-4H3,(H,36,37)/t19-,20-,27+/m1/s1	OEKKMSVCCRMVHL-DVHCVUMVSA-N	533.617	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	C30H35N3O6				lincs	LSM-25377;	;formula	C30H35N3O6
chebi:120170				2-fluoro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]benzenesulfonamide		CC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3F	486.580	InChI=1S/C21H27FN2O6S2/c1-15-5-4-6-17(13-15)31(26,27)24-19-10-9-16(30-20(19)14-25)11-12-23-32(28,29)21-8-3-2-7-18(21)22/h2-8,13,16,19-20,23-25H,9-12,14H2,1H3/t16-,19+,20-/m0/s1	C21H27FN2O6S2	JUMQDWHPHZAWJD-DBVUQKKJSA-N				lincs	LSM-31613;	;formula	C21H27FN2O6S2
chebi:38740		chebi:36098	chebi:24891		isoflavan		C1Oc2ccccc2CC1c1ccccc1	210.27106	3-phenylchromane	InChI=1S/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2	NNQSGBRGJHSRFN-UHFFFAOYSA-N	isoflavan	C15H14O				beilstein	152871;	;formula	C15H14O	210.27106
chebi:114492				N-(5-methyl-3-isoxazolyl)-3-phenyl-2-propenamide		CC1=CC(=NO1)NC(=O)C=CC2=CC=CC=C2	InChI=1S/C13H12N2O2/c1-10-9-12(15-17-10)14-13(16)8-7-11-5-3-2-4-6-11/h2-9H,1H3,(H,14,15,16)	228.247	HKHMRZZOMKKLQF-UHFFFAOYSA-N	C13H12N2O2		chebi:23247		lincs	LSM-25953;	;formula	C13H12N2O2
chebi:58489				5-guanidino-2-oxopentanoic acid zwitterion		C6H11N3O3	5-{[amino(iminio)methyl]amino}-2-oxopentanoate	InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)	ARBHXJXXVVHMET-UHFFFAOYSA-N	5-guanidino-2-oxopentanoate	NC(=[NH2+])NCCCC(=O)C([O-])=O	173.16980				formula	C6H11N3O3
chebi:112549				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		509.621	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)[C@@H](C)CO	QLGFDRXFQQZFKX-BBTUJRGHSA-N	InChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)10-7-11-28-19(12-24-25-28)16-34-21(17)14-26(3)35(31,32)22-9-6-5-8-20(22)33-4/h5-6,8-9,12,17-18,21,29H,7,10-11,13-16H2,1-4H3/t17-,18-,21+/m0/s1	C23H35N5O6S		chebi:24995		lincs	LSM-23959;	;formula	C23H35N5O6S
chebi:130426				N'-(2-aminophenyl)-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		InChI=1S/C38H48F3N5O5/c1-25-21-46(26(2)24-47)37(50)20-28-19-30(43-35(48)11-5-4-6-12-36(49)44-32-10-8-7-9-31(32)42)17-18-33(28)51-34(25)23-45(3)22-27-13-15-29(16-14-27)38(39,40)41/h7-10,13-19,25-26,34,47H,4-6,11-12,20-24,42H2,1-3H3,(H,43,48)(H,44,49)/t25-,26+,34-/m0/s1	STCNQGKHPZHYJD-SCZOVYFASA-N	711.815	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	C38H48F3N5O5				lincs	LSM-41975;	;formula	C38H48F3N5O5
chebi:79735				beta-Estradiol 17-acetate		CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C	Estra-1,3,5(10)-triene-3,17beta-diol 17-acetate	17beta-Acetylestradiol	314.41860	InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1	C20H26O3	QAHOQNJVHDHYRN-SLHNCBLASA-N				kegg	C15228;	;formula	C20H26O3
chebi:131951				4-methylpentanoyl-CoA		isohexanoyl-coenzyme A	InChI=1S/C27H46N7O17P3S/c1-15(2)5-6-18(36)55-10-9-29-17(35)7-8-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,37-38H,5-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(4-methylpentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}	isocaproyl-coenzyme A	C27H46N7O17P3S	isocaproyl-CoA	865.679	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC(C)C)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	GESPQCUXDWNNGU-HDRQGHTBSA-N	isohexanoyl-CoA	4-methylpentanoyl-coenzyme A		chebi:61905	chebi:25271		metacyc	CPD-17494;	;pmid	16957230;	;formula	C27H46N7O17P3S;	;reaxys	10324490
chebi:123659				1-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		572.712	InChI=1S/C31H45FN4O5/c1-21-18-36(22(2)20-37)30(38)27-17-26(34(4)5)14-15-28(27)41-23(3)9-7-8-16-40-29(21)19-35(6)31(39)33-25-12-10-24(32)11-13-25/h10-15,17,21-23,29,37H,7-9,16,18-20H2,1-6H3,(H,33,39)/t21-,22-,23+,29-/m1/s1	C31H45FN4O5	AGSKCAQZMPMVIM-LDIMMVFUSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F		chebi:24995		lincs	LSM-35101;	;formula	C31H45FN4O5
chebi:3396				Carbidopa-levodopa		C10H14N2O4.C9H11NO4	N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O.CC(Cc1ccc(O)c(O)c1)(NN)C(O)=O	423.418	Carbidopa-levodopa	IVTMXOXVAHXCHI-ZCMDIHMWSA-N	InChI=1S/C10H14N2O4.C9H11NO4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h2-4,12-14H,5,11H2,1H3,(H,15,16);1-2,4,6,11-12H,3,10H2,(H,13,14)/t;6-/m.0/s1				cas	57308-51-7;	;kegg	C06870;	;formula	C10H14N2O4.C9H11NO4
chebi:32627				leucinate		2-amino-4-methylpentanoate	InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1	C6H12NO2	leucine anion	leu(-)	CC(C)CC(N)C([O-])=O	leucinate	ROHFNLRQFUQHCH-UHFFFAOYSA-M	130.16502		chebi:63471	chebi:33558		reaxys	5245805;	;formula	C6H12NO2
chebi:109732				3-[[5,6-bis(4-methoxyphenyl)-4-furo[2,3-d]pyrimidinyl]amino]-1-propanol		COC1=CC=C(C=C1)C2=C(OC3=NC=NC(=C23)NCCCO)C4=CC=C(C=C4)OC	NPOZFKXPQMRTAM-UHFFFAOYSA-N	InChI=1S/C23H23N3O4/c1-28-17-8-4-15(5-9-17)19-20-22(24-12-3-13-27)25-14-26-23(20)30-21(19)16-6-10-18(29-2)11-7-16/h4-11,14,27H,3,12-13H2,1-2H3,(H,24,25,26)	405.447	C23H23N3O4				lincs	LSM-21160;	;formula	C23H23N3O4
chebi:90382				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc		[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O[C@@H]%11[C@H]([C@H]([C@@H]([C@H](O%11)CO)O)O)O[C@H]%12[C@@H]([C@H]([C@@H]([C@H](O%12)CO)O[C@H]%13[C@@H]([C@H]([C@H]([C@H](O%13)CO)O)O[C@H]%14[C@@H]([C@H]([C@@H]([C@H](O%14)CO)O)O[C@H]%15[C@@H]([C@H]([C@H]([C@H](O%15)CO)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O[C@H]%16[C@@H]([C@H]([C@@H](O[C@@H]%16CO)O[C@H]%17[C@@H]([C@H]([C@@H](O[C@@H]%17CO[C@H]%18[C@H]([C@@H]([C@@H]([C@@H](O%18)C)O)O)O)O)NC(=O)C)O)NC(=O)C)O	alpha-L-Fuc-(1->6)-{beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-Man-(1->6)-[beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)}-beta-D-GlcNAc	C124H206N8O90	FEZVYQAALQDRJR-COHOGXEUSA-N	InChI=1S/C124H206N8O90/c1-27-61(155)79(173)85(179)115(191-27)189-26-52-97(74(168)53(107(187)192-52)125-28(2)147)209-109-55(127-30(4)149)76(170)96(47(21-144)204-109)213-122-92(186)104(220-124-106(83(177)65(159)39(13-136)202-124)222-111-57(129-32(6)151)78(172)95(49(23-146)206-111)212-121-91(185)103(72(166)45(19-142)201-121)219-114-60(132-35(9)154)100(69(163)42(16-139)195-114)216-118-88(182)82(176)64(158)38(12-135)198-118)73(167)51(207-122)25-190-123-105(221-110-56(128-31(5)150)77(171)94(48(22-145)205-110)211-120-90(184)102(71(165)44(18-141)200-120)218-113-59(131-34(8)153)99(68(162)41(15-138)194-113)215-117-87(181)81(175)63(157)37(11-134)197-117)84(178)66(160)50(208-123)24-188-108-54(126-29(3)148)75(169)93(46(20-143)203-108)210-119-89(183)101(70(164)43(17-140)199-119)217-112-58(130-33(7)152)98(67(161)40(14-137)193-112)214-116-86(180)80(174)62(156)36(10-133)196-116/h27,36-124,133-146,155-187H,10-26H2,1-9H3,(H,125,147)(H,126,148)(H,127,149)(H,128,150)(H,129,151)(H,130,152)(H,131,153)(H,132,154)/t27-,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70-,71-,72-,73+,74+,75+,76+,77+,78+,79+,80-,81-,82-,83-,84-,85-,86+,87+,88+,89+,90+,91+,92-,93+,94+,95+,96+,97+,98+,99+,100+,101-,102-,103-,104-,105-,106-,107+,108+,109-,110-,111-,112-,113-,114-,115+,116-,117-,118-,119-,120-,121-,122-,123-,124+/m0/s1	Galb1-3GlcNAcb1-3Galb1-4GlcNAcb1-6(Galb1-3GlcNAcb1-3Galb1-4GlcNAb1-2)Mana1-6(Galb1-3GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4(Fuca1-6)GlcNAcb	alpha-L-fucosyl-(1->6)-{beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl-(1->6)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)}-N-acetyl-beta-D-glucosamine	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-Man-(1->6)-[beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcNAc	alpha-L-Fucp-(1->6)-{beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)}-beta-D-GlcpNAc	alpha-L-fucopyranosyl-(1->6)-{beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)}-2-acetamido-2-deoxy-beta-D-glucopyranose	6-deoxy-alpha-L-galactopyranosyl-(1->6)-{beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)}-2-acetamido-2-deoxy-beta-D-glucopyranose	3248.967				pmid	25568069;	;formula	C124H206N8O90
chebi:110676				1-[(5S,6R,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C24H38N4O6	HLZNZOORYNMGAS-LLGFUMIMSA-N	478.583	InChI=1S/C24H38N4O6/c1-15(2)25-24(31)26-18-8-9-19-20(10-18)34-13-17(4)28(22(29)14-32-6)11-16(3)21(33-7)12-27(5)23(19)30/h8-10,15-17,21H,11-14H2,1-7H3,(H2,25,26,31)/t16-,17+,21-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC		chebi:24995		lincs	LSM-22121;	;formula	C24H38N4O6
chebi:93224				(1S,2S)-2-[(1S)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-1-cyclopropanecarboxylic acid		353.369	C20H19NO5	InChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13-,15-,20-/m0/s1	C1[C@@H]([C@H]1[C@@](CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O	VLZBRVJVCCNPRJ-KPHUOKFYSA-N				lincs	LSM-3560;	;formula	C20H19NO5
chebi:52989				4-hydroxy-3-iodophenylpyruvate		305.04600	InChI=1S/C9H7IO4/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,11H,4H2,(H,13,14)/p-1	3-Iodo-4-hydroxyphenylpyruvate	CDAHFUWPMGXLON-UHFFFAOYSA-M	Oc1ccc(CC(=O)C([O-])=O)cc1I	3-(4-hydroxy-3-iodophenyl)-2-oxopropanoate	C9H6IO4				kegg	C03987;	;formula	C9H6IO4
chebi:75944				5'-TCAACC-3'		5'-TpCpApApCpC-3'	InChI=1S/C57H74N21O33P5/c1-25-14-76(57(85)72-53(25)81)44-9-27(32(15-79)101-44)107-113(88,89)97-17-34-29(11-43(103-34)75-7-4-40(60)71-56(75)84)109-114(90,91)99-19-36-31(13-46(105-36)78-24-68-48-50(62)64-22-66-52(48)78)111-116(94,95)100-20-37-30(12-45(106-37)77-23-67-47-49(61)63-21-65-51(47)77)110-115(92,93)98-18-35-28(10-42(104-35)74-6-3-39(59)70-55(74)83)108-112(86,87)96-16-33-26(80)8-41(102-33)73-5-2-38(58)69-54(73)82/h2-7,14,21-24,26-37,41-46,79-80H,8-13,15-20H2,1H3,(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H2,58,69,82)(H2,59,70,83)(H2,60,71,84)(H2,61,63,65)(H2,62,64,66)(H,72,81,85)/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+,37+,41+,42+,43+,44+,45+,46+/m0/s1	NPHJVYOLEPLOMR-KLKNIUQISA-N	d(TCAACC)	Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)[C@@H](CO)O2)c(=O)[nH]c1=O	5'-d[TCAACC]-3'	1736.18720	d(T-C-A-A-C-C)	C57H74N21O33P5				pmid	17512945;	;formula	C57H74N21O33P5
chebi:96686				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@H](C)CO	CUSMSBFNEHNGNQ-MRJKTFCFSA-N	C29H39N5O4	521.652	InChI=1S/C29H39N5O4/c1-22-17-33(23(2)20-35)29(36)10-7-15-34-25(16-30-31-34)21-37-28(22)19-32(3)18-24-11-13-27(14-12-24)38-26-8-5-4-6-9-26/h4-6,8-9,11-14,16,22-23,28,35H,7,10,15,17-21H2,1-3H3/t22-,23-,28+/m1/s1		chebi:35618		lincs	LSM-8065;	;formula	C29H39N5O4
chebi:101779				2-fluoro-N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]benzamide		SBFIZHFYYISGJV-NDXORKPFSA-N	450.526	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCNC(=O)C3=CC=CC=C3F	InChI=1S/C22H27FN2O5S/c1-15-6-9-17(10-7-15)31(28,29)25-20-11-8-16(30-21(20)14-26)12-13-24-22(27)18-4-2-3-5-19(18)23/h2-7,9-10,16,20-21,25-26H,8,11-14H2,1H3,(H,24,27)/t16-,20-,21-/m0/s1	C22H27FN2O5S				lincs	LSM-13141;	;formula	C22H27FN2O5S
chebi:102540				(3R,6aS,8S,10aS)-3-hydroxy-8-[2-[2-(1-methyl-4-imidazolyl)ethylamino]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		539.548	CN1C=C(N=C1)CCNC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)NC4=CC=C(C=C4)C(F)(F)F)O	InChI=1S/C25H32F3N5O5/c1-32-11-18(30-15-32)8-9-29-23(35)10-20-6-7-21-22(38-20)14-37-13-19(34)12-33(21)24(36)31-17-4-2-16(3-5-17)25(26,27)28/h2-5,11,15,19-22,34H,6-10,12-14H2,1H3,(H,29,35)(H,31,36)/t19-,20+,21+,22-/m1/s1	TWGHTEGHSVIJBR-CLAROIROSA-N	C25H32F3N5O5				lincs	LSM-13887;	;formula	C25H32F3N5O5
chebi:104373				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C26H41N3O5	InChI=1S/C26H41N3O5/c1-6-25(30)27-21-7-8-23-22(13-21)26(31)28(4)16-24(32-5)18(2)14-29(19(3)17-34-23)15-20-9-11-33-12-10-20/h7-8,13,18-20,24H,6,9-12,14-17H2,1-5H3,(H,27,30)/t18-,19+,24+/m0/s1	WMGIIIYIYFXVGX-XLNZFTOWSA-N	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3CCOCC3)C	475.622		chebi:24995		lincs	LSM-15737;	;formula	C26H41N3O5
chebi:77847				glycerol 1-phosphodiester(1-)		C3H7O6PR	OCC(O)COP([O-])(=O)O[*]	glycerol 1-phosphodiester				formula	C3H7O6PR
chebi:27860		chebi:23050	chebi:3459	chebi:41729		castanospermine		CASTANOSPERMINE	C8H15NO4	(1S-(1alpha,6beta,7alpha,8beta,8alphabeta))-octahydro-1,6,7,8-indolizinetetrol	(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxyindolizidine	189.20900	JDVVGAQPNNXQDW-TVNFTVLESA-N	1,6,7,8-tetrahydroxyoctahydroindolizine	[H][C@]12[C@@H](O)CCN1C[C@H](O)[C@@H](O)[C@@H]2O	castinospermine	Castanospermine	InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1	(1S,6S,7R,8R,8aR)-octahydroindolizine-1,6,7,8-tetrol				wikipedia	Castanospermine;	;pdbechem	CTS;	;kegg	C02256;	;formula	189.20900	C8H15NO4;	;cas	79831-76-8;	;patent	MX2009004170	US5837709	KR20070061879;	;reaxys	3588654;	;knapsack	C00002028;	;pmid	22647882	20552113
chebi:110765				N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide		SPZGDJFWGCVUSP-WOGXIUBCSA-N	485.549	C26H32FN3O5	InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-11-10-21(28-25(32)19-6-8-20(27)9-7-19)12-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17-,24+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C		chebi:24995		lincs	LSM-22209;	;formula	C26H32FN3O5
chebi:28513		chebi:9069	chebi:22077		Se-Methylselenomethionine		C6H14NO2Se	QALHNGMTIIHGNI-YFKPBYRVSA-O	Se-Methylselenomethionine	InChI=1S/C6H13NO2Se/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1	Se-methylselenomethionine	211.140	C[Se+](C)CC[C@H](N)C(O)=O				kegg	C05690;	;formula	C6H14NO2Se
chebi:99786				N-[(4S,7R,8R)-5-[1,3-benzodioxol-5-yl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		561.649	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC4=C(C=C3)OCO4)C	C27H35N3O8S	InChI=1S/C27H35N3O8S/c1-6-39(33,34)28-20-8-10-22-21(12-20)27(32)29(4)14-25(35-5)17(2)13-30(18(3)15-36-22)26(31)19-7-9-23-24(11-19)38-16-37-23/h7-12,17-18,25,28H,6,13-16H2,1-5H3/t17-,18+,25+/m1/s1	UZJARJIYRQCXCT-UZEJHQAJSA-N		chebi:24995		lincs	LSM-11165;	;formula	C27H35N3O8S
chebi:87601				3-phenyldecane		PYVIFMPVFLOTLN-UHFFFAOYSA-N	CCCCCCCC(CC)c1ccccc1	InChI=1S/C16H26/c1-3-5-6-7-9-12-15(4-2)16-13-10-8-11-14-16/h8,10-11,13-15H,3-7,9,12H2,1-2H3	218.37760	(decan-3-yl)benzene	(1-ethyloctyl)benzene	C16H26				cas	4621-36-7;	;reaxys	2517940;	;formula	C16H26
chebi:238698				bevantolol		345.43270	1-(3,4-dimethoxyphenethylamino)-3-(m-tolyloxy)-2-propanol	1-((2-(3,4-dimethoxyphenyl)ethyl)amino)-3-(3-methylphenoxy)-2-propanol	1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol	bevantololum	COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC	HXLAFSUPPDYFEO-UHFFFAOYSA-N	C20H27NO4	bevantolol	1-(3,4-dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol	(+-)-bevantolol	1-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-3-m-tolyloxy-propan-2-ol	InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3		chebi:35533		beilstein	2769444;	;formula	C20H27NO4;	;drugbank	DB01295;	;cas	59170-23-9;	;patent	BE790165	US3857891	US4994618;	;reaxys	2769444;	;pmid	2871781	2894292
chebi:27582		chebi:19162	chebi:774		16alpha-hydroxyandrost-4-ene-3,17-dione		16alpha-hydroxyandrost-4-ene-3,17-dione	SSBCZTXGVMMZOT-NBBHSKLNSA-N	4-Androsten-16alpha-ol-3,17-dione	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)[C@H](O)C[C@@]21[H]	4-androsten-16alpha-ol-3,17-dione	16alpha-Hydroxyandrost-4-ene-3,17-dione	C19H26O3	InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-16,21H,3-8,10H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1	302.40794		chebi:47788	chebi:19168		cas	63-02-5;	;kegg	C05140;	;formula	C19H26O3;	;lipid_maps_instance	LMST02020065
chebi:61907				medium-chain fatty acyl-CoA		medium-chain fatty acyl-coenzyme As	medium-chain fatty acyl-CoAs	MCFA-coenzyme A	MCFA-CoA	MCFA-CoAs	MCFA-coenzyme As	medium-chain fatty acyl-CoA	medium-chain fatty acyl-coenzyme A		chebi:37554		pmid	1309181	8267794	19170545	11027146	8218225;	;formula	
chebi:125800				(4R,7R)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		C[C@@H]1CCN2C=C(COC[C@H](NC1=O)C3=CC=CC=C3)N=N2	OTOSFVLZXKFSNV-DOMZBBRYSA-N	C16H20N4O2	300.356	InChI=1S/C16H20N4O2/c1-12-7-8-20-9-14(18-19-20)10-22-11-15(17-16(12)21)13-5-3-2-4-6-13/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,17,21)/t12-,15+/m1/s1		chebi:24995		lincs	LSM-37369;	;formula	C16H20N4O2
chebi:104613				N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		C31H45N3O5	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,35H,10-12,17,19-21H2,1-6H3/t22-,23+,24+,29-/m1/s1	539.707	IMDGVULVCKQBDZ-CAFXQFFASA-N		chebi:24995		lincs	LSM-15976;	;formula	C31H45N3O5
chebi:112669				1-[(7-chloro-4-quinolinyl)amino]-3-(2,4-dichlorophenyl)thiourea		InChI=1S/C16H11Cl3N4S/c17-9-2-4-14(12(19)7-9)21-16(24)23-22-13-5-6-20-15-8-10(18)1-3-11(13)15/h1-8H,(H,20,22)(H2,21,23,24)	C1=CC2=C(C=CN=C2C=C1Cl)NNC(=S)NC3=C(C=C(C=C3)Cl)Cl	GIFWBZAODHSSMV-UHFFFAOYSA-N	397.711	C16H11Cl3N4S				lincs	LSM-24079;	;formula	C16H11Cl3N4S
chebi:50697		chebi:6940		minocycline hydrochloride		Minomycin	Dynacin	GLMUAFMGXXHGLU-VQAITOIOSA-N	493.93714	C23H28ClN3O7	[H+].[Cl-].[H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C	C23H27N3O7.Cl.H	Solodyn	Minocin	Arestin	InChI=1S/C23H27N3O7.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32);1H/t9-,11-,17-,23-;/m0./s1	(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride	C23H27N3O7.HCl				beilstein	4836328;	;drugbank	DB01017;	;kegg	D00850;	;formula	C23H28ClN3O7	C23H27N3O7.Cl.H	C23H27N3O7.HCl;	;cas	13614-98-7
chebi:125119				2-(dimethylamino)-1-[(1R,5S)-7-(4-pyridin-4-ylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone		336.432	CN(C)CC(=O)N1C[C@@H]2C([C@H](C1)N2)C3=CC=C(C=C3)C4=CC=NC=C4	C20H24N4O	BEQVLJNRSBTXGU-UFRUDQCGSA-N	InChI=1S/C20H24N4O/c1-23(2)13-19(25)24-11-17-20(18(12-24)22-17)16-5-3-14(4-6-16)15-7-9-21-10-8-15/h3-10,17-18,20,22H,11-13H2,1-2H3/t17-,18+,20?				lincs	LSM-36581;	;formula	C20H24N4O
chebi:93730				2-[[2-(4-ethoxyphenyl)-5-methyl-4-oxazolyl]methylthio]-N-prop-2-ynylacetamide		InChI=1S/C18H20N2O3S/c1-4-10-19-17(21)12-24-11-16-13(3)23-18(20-16)14-6-8-15(9-7-14)22-5-2/h1,6-9H,5,10-12H2,2-3H3,(H,19,21)	C18H20N2O3S	JQXOSOSQEZWUGN-UHFFFAOYSA-N	344.430	CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)NCC#C				lincs	LSM-4226;	;formula	C18H20N2O3S
chebi:100662				LSM-12036		C27H36N2O3	436.587	InChI=1S/C27H36N2O3/c1-19-14-29(20(2)17-30)27(31)25-11-7-6-10-24(25)23-9-5-4-8-22(23)18-32-26(19)16-28(3)15-21-12-13-21/h4-11,19-21,26,30H,12-18H2,1-3H3/t19-,20+,26-/m1/s1	XOTAGUVNSWBDBY-BVFVYWQFSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4CC4)[C@@H](C)CO				lincs	LSM-12036;	;formula	C27H36N2O3
chebi:16145		chebi:19912	chebi:11711	chebi:1411		3,5/4-trihydroxycyclohexane-1,2-dione		3,5/4-trihydroxycyclohexane-1,2-dione	3,5/4-Trihydroxycyclohexa-1,2-dione	C6H8O5	rel-(3S,4R,5S)-3,4,5-trihydroxycyclohexane-1,2-dione	3,5/4-trihydroxycyclohexa-1,2-dione		chebi:24693		kegg	C04287;	;formula	C6H8O5
chebi:132165				2'-deoxy-5,6-dihydroxy-5,6-dihydrocytidine 5'-monophosphate		2'-deoxy-5,6-dihydroxy-5,6-dihydrocytidine 5'-phosphate	341.212	2'-deoxy-5,6-dihydroxy-5,6-dihydrocytidine 5'-(dihydrogen phosphate)	C1(C(C(=NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)N)O)O	2-'deoxycytidine monophosphate glycol	C9H16N3O9P	InChI=1S/C9H16N3O9P/c10-7-6(14)8(15)12(9(16)11-7)5-1-3(13)4(21-5)2-20-22(17,18)19/h3-6,8,13-15H,1-2H2,(H2,10,11,16)(H2,17,18,19)/t3-,4+,5+,6?,8?/m0/s1	5,6-dihydroxy-5,6-dihydro-dCMP	KFMDDFGHKTZETI-QUOQFLJZSA-N	dCMP_GLYC		chebi:36995		pmid	22817898;	;formula	C9H16N3O9P
chebi:89722				2-Methylcumarone		GBGPVUAOTCNZPT-UHFFFAOYSA-N	132.160	CC1=CC2=CC=CC=C2O1	2-methyl-1-benzofuran	2-Methyl-1-benzofuran	C9H8O	InChI=1S/C9H8O/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H3				hmdb	HMDB59847;	;pmid	19167006;	;formula	C9H8O
chebi:66011				hernandonine		QHFWZNALDDSHFJ-UHFFFAOYSA-N	InChI=1S/C18H9NO5/c20-16-9-1-2-10-17(23-6-21-10)13(9)14-12-8(3-4-19-15(12)16)5-11-18(14)24-7-22-11/h1-5H,6-7H2	O=C1c2ccc3OCOc3c2-c2c3OCOc3cc3ccnc1c23	C18H9NO5	319.26780	11H-bis[1,3]benzodioxolo[6,5,4-de:4',5'-g]quinolin-11-one		chebi:3992		pmid	12094305	9000885	12237535;	;formula	C18H9NO5;	;reaxys	575709
chebi:4141				D-galactopyranose 6-phosphate		OC1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O	D-Galactose 6-phosphate	6-O-phosphono-D-galactopyranose	6-Phospho-D-galactose	InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6?/m1/s1	NBSCHQHZLSJFNQ-SVZMEOIVSA-N	260.13578	C6H13O9P	D-galactopyranose 6-(dihydrogen phosphate)		chebi:61667	chebi:12937		cas	33163-99-4;	;kegg	C01113;	;reaxys	2056780;	;formula	C6H13O9P
chebi:132551				lysophosphatidylcholine O-17:0		C25H54NO6P	Lysophosphatidylcholine(O-17:0)	PC O-17:0_0:0	LPC O-17:0	LysoPC(O-17:0)	255.206	[C@@H](CO*)(COP(OCC[N+](C)(C)C)(=O)[O-])O*		chebi:64590	chebi:60479		formula	C25H54NO6P
chebi:81306				Acetoxolone		FTQDJVZNPJRVPG-XWEVEMRCSA-N	InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1	Acetylglycyrrhetinic acid	512.72050	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(CC[C@]4(C)CC[C@@]32C)C(O)=O)C1(C)C	C32H48O5				cas	6277-14-1;	;kegg	C17734;	;formula	C32H48O5
chebi:77373				(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoic acid		28:6(10Z,13Z,16Z,19Z,22Z,25Z)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCC(O)=O	InChI=1S/C28H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-27H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-	28:6(omega3)	C28H44O2	412.64780	10Z,13Z,16Z,19Z,22Z,25Z-octacosahexaenoic acid	28:6n3	(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid	all-cis-octacosa-10,13,16,19,22,25-hexaenoic acid	BQXYAHWVQOZPTF-KUBAVDMBSA-N		chebi:78906	chebi:25681		reaxys	21380641;	;formula	C28H44O2;	;lipid_maps_instance	LMFA01030839
chebi:86908				N-2-furoyl glycine methyl ester		2-[[2-furyl(oxo)methyl]amino]acetic acid methyl ester	2-(2-furoylamino)acetic acid methyl ester	C8H9NO4	methyl 2-(furan-2-carbonylamino)acetate	MPRFBNLQEYNYQK-UHFFFAOYSA-N	methyl 2-(furan-2-ylcarbonylamino)ethanoate	InChI=1S/C8H9NO4/c1-12-7(10)5-9-8(11)6-3-2-4-13-6/h2-4H,5H2,1H3,(H,9,11)	O1C(C(=O)NCC(OC)=O)=CC=C1	183.053157768		chebi:51569		formula	C8H9NO4
chebi:65744				dendrocandin D		(S)-3,4,4'-trihydroxy-5-methoxy-alpha-ethoxybibenzyl	InChI=1S/C17H20O5/c1-3-22-15(8-11-4-6-13(18)7-5-11)12-9-14(19)17(20)16(10-12)21-2/h4-7,9-10,15,18-20H,3,8H2,1-2H3/t15-/m0/s1	C17H20O5	304.33770	5-[(1S)-1-ethoxy-2-(4-hydroxyphenyl)ethyl]-3-methoxybenzene-1,2-diol	HVAKNTVYDOBJET-HNNXBMFYSA-N	CCO[C@@H](Cc1ccc(O)cc1)c1cc(O)c(O)c(OC)c1		chebi:51683		pmid	19182417;	;formula	C17H20O5;	;reaxys	19477773
chebi:70814				N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		C24H46NO9R	N-acyl-1-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine	CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O		chebi:70968	chebi:83264		pmid	7651085;	;formula	C24H46NO9R
chebi:60978				ketogluconate		ketogluconates	dehydrogluconate	dehydrogluconates		chebi:33804		
chebi:2030		chebi:20544		5-aminoimidazole-4-carboxamide		5-Amino-4-imidazolecarboxyamide	DVNYTAVYBRSTGK-UHFFFAOYSA-N	4-amino-5-carbamoylimidazole	5-amino-4-imidazolecarboxyamide	C4H6N4O	4-amino-5-imidazolecarboxamide	InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)	NC(=O)c1nc[nH]c1N	5-amino-1H-imidazole-4-carboxamide	126.11660	5-aminoimidazole-4-carboxamide	5(4)-amino-4(5)-imidazolecarboxamide		chebi:29347		pdbechem	5AC;	;kegg	C04051;	;hmdb	HMDB03192;	;formula	C4H6N4O;	;reaxys	3938;	;pmid	12997251	24402866;	;metacyc	CPD-3762
chebi:102624				(2S,3S,4R)-4-(hydroxymethyl)-1-[1-oxo-3-(1-piperidinyl)propyl]-3-phenyl-2-azetidinecarbonitrile		DNWBFORDJWKZCR-AOIWGVFYSA-N	C1CCN(CC1)CCC(=O)N2[C@H]([C@H]([C@H]2C#N)C3=CC=CC=C3)CO	C19H25N3O2	InChI=1S/C19H25N3O2/c20-13-16-19(15-7-3-1-4-8-15)17(14-23)22(16)18(24)9-12-21-10-5-2-6-11-21/h1,3-4,7-8,16-17,19,23H,2,5-6,9-12,14H2/t16-,17+,19+/m1/s1	327.421				lincs	LSM-13971;	;formula	C19H25N3O2
chebi:62479				4-deoxy-beta-L-threo-hex-4-enopyranuronic acid		InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4+,6-/m0/s1	4-deoxy-beta-L-threo-hex-4-enopyranuronose	(2S,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid	4-deoxy-beta-L-threo-hex-4-enopyranuronic acid	176.12410	4-deoxy-L-threo-5-hexosulose-uronic acid	IAKKJSVSFCTLRY-DJSBZWDSSA-N	C6H8O6	O[C@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O		chebi:24592		formula	C6H8O6
chebi:33823				enol		enols	41.02870	C2HOR3	alkenols	O\\C([*])=C(/[*])[*]	enol				formula	C2HOR3
chebi:126164				(2R,3R)-N-cyclopentyl-2-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		InChI=1S/C21H29N3O3/c1-2-18(26)24-17(12-25)19(15-8-4-3-5-9-15)21(24)13-23(14-21)20(27)22-16-10-6-7-11-16/h3-5,8-9,16-17,19,25H,2,6-7,10-14H2,1H3,(H,22,27)/t17-,19+/m0/s1	CCC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)NC3CCCC3)C4=CC=CC=C4)CO	371.474	UDUBVGLVALRKJF-PKOBYXMFSA-N	C21H29N3O3				lincs	LSM-37731;	;formula	C21H29N3O3
chebi:76635				17(S),18(R)-EETeTr(1-)		(5Z,8Z,11Z,14Z)-16-[(2S,3R)-3-ethyloxiran-2-yl]hexadeca-5,8,11,14-tetraenoate	C20H29O3	(5Z,8Z,11Z,14Z,17S,18R)-17,18-epoxyeicosatetraenoate	317.44250	InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/p-1/b5-3-,8-6-,11-9-,14-12-/t18-,19+/m1/s1	(17S,18R)-epoxy-(5Z,8Z,11Z,14Z)-eicosatetraenoate	(5Z,8Z,11Z,14Z,17S,18R)-17,18-epoxyicosatetraenoate	CC[C@H]1O[C@H]1C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O	GPQVVJQEBXAKBJ-YQLHGUCYSA-M		chebi:76633	chebi:131873		formula	C20H29O3
chebi:99101				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		JTKPUOMASGTZAW-IBFWWDTPSA-N	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCC5=CC(=CC=C5)F	505.538	InChI=1S/C28H28FN3O5/c29-19-3-1-2-18(10-19)15-31-26(34)14-21-13-23-22-12-20(32-27(35)11-17-6-8-30-9-7-17)4-5-24(22)37-28(23)25(16-33)36-21/h1-10,12,21,23,25,28,33H,11,13-16H2,(H,31,34)(H,32,35)/t21-,23+,25+,28-/m1/s1	C28H28FN3O5				lincs	LSM-10480;	;formula	C28H28FN3O5
chebi:86363				2-dehydro-L-gluconic acid		VBUYCZFBVCCYFD-YVZJFKFKSA-N	194.13940	C6H10O7	L-fructosonic acid	2-keto-L-gluconic acid	OC[C@H](O)[C@H](O)[C@@H](O)C(=O)C(O)=O	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m0/s1		chebi:24967		formula	C6H10O7
chebi:129360				(5S,8R)-8-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		CC(C)C[C@H]1COCN2C(=CN=N2)CC[C@@H](C(=O)N1)CC3=CC=C(C=C3)OC	386.489	InChI=1S/C21H30N4O3/c1-15(2)10-18-13-28-14-25-19(12-22-24-25)7-6-17(21(26)23-18)11-16-4-8-20(27-3)9-5-16/h4-5,8-9,12,15,17-18H,6-7,10-11,13-14H2,1-3H3,(H,23,26)/t17-,18+/m1/s1	C21H30N4O3	ICBLCJRQBGPVQK-MSOLQXFVSA-N		chebi:51683		lincs	LSM-40911;	;formula	C21H30N4O3
chebi:84942				ethyl cis-vaccenate		InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h9-10H,3-8,11-19H2,1-2H3/b10-9-	C20H38O2	ethyl (11Z)-octadec-11-enoate	310.51450	XZMSLYSQJNCDQH-KTKRTIGZSA-N	CCCCCC\\C=C/CCCCCCCCCC(=O)OCC		chebi:13209		reaxys	2971589;	;formula	C20H38O2
chebi:27544		chebi:11705	chebi:19897		3,5-dibromo-4-hydroxybenzoate		Oc1c(Br)cc(cc1Br)C([O-])=O	C7H3Br2O3	InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1	PHWAJJWKNLWZGJ-UHFFFAOYSA-M	294.90492	3,5-dibromo-4-hydroxybenzoate	3,5-dibromo-4-hydroxy-benzoate		chebi:25388		cas	3337-62-0;	;um-bbd_compid	c0509;	;formula	C7H3Br2O3
chebi:8387				Pregnanediol		Diol	320.510	C21H36O2	InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-,21+/m0/s1	Pregnandiol	5beta-Pregnane-3alpha,20alpha-diol	YWYQTGBBEZQBGO-BERLURQNSA-N	5b-Pregnane-3a,20a-diol	(3a,5b,20S)-Pregnane-3,20-diol	5beta-Pregnane-3alpha,20 alpha-diol	(1S,2S,10S,11S,14S,15R)-14-ethyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,5-diol	Pregnanediol	3a,20a-Dihydroxy-5b-pregnane	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C				wikipedia	Diol;	;kegg	D00189	C05484;	;hmdb	HMDB04025;	;formula	C21H36O2;	;cas	80-92-2;	;pmid	3320572	1032593	5576030	10360427	11809337	1551955	16608896	2905284	2591044	16687200	12137878	6690646	12058881	1718632	12042261	126703	16287766	1191599	16906539	15763596	11159778	55535	1126465;	;metacyc	PREGNANEDIOL
chebi:5649				helminthosporoside A		C39H64O22	USAJESQTSDBMKW-QQCQSHJHSA-N	2-[(4aR,6R)-6-{[5-O-(beta-D-galactofuranosyl)-beta-D-galactofuranosyl]oxy}-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]prop-2-en-1-yl 5-O-beta-D-galactofuranosyl-beta-D-galactofuranoside	[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](OCC(=C)C3CC[C@]4(C)C[C@@H](CC(C)=C4C3)O[C@@H]3O[C@]([H])([C@H](O)[C@H]3O)[C@@H](CO)O[C@@H]3O[C@@]([H])([C@H](O)CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO	InChI=1S/C39H64O22/c1-14-6-17(55-36-30(53)26(49)34(61-36)22(12-43)57-38-29(52)24(47)32(59-38)20(45)10-41)8-39(3)5-4-16(7-18(14)39)15(2)13-54-35-27(50)25(48)33(60-35)21(11-42)56-37-28(51)23(46)31(58-37)19(44)9-40/h16-17,19-38,40-53H,2,4-13H2,1,3H3/t16?,17-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,39-/m1/s1	884.91230				cas	86413-81-2;	;kegg	C09679;	;knapsack	C00003142;	;formula	C39H64O22
chebi:71980				N-retinylidene-N-retinylethanolamine		di-retinoid-pyridinium-ethanolamine	WPWFMRDPTDEJJA-FAXVYDRBSA-N	InChI=1S/C42H58NO/c1-32(20-22-39-35(4)17-12-25-41(39,6)7)14-10-16-34(3)30-38-31-37(24-27-43(38)28-29-44)19-11-15-33(2)21-23-40-36(5)18-13-26-42(40,8)9/h10-11,14-16,19-24,27,30-31,44H,12-13,17-18,25-26,28-29H2,1-9H3/q+1/b16-10+,19-11+,22-20+,23-21+,32-14+,33-15+,34-30+	A2E	CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/c1cc(\\C=C\\C=C(C)\\C=C\\C2=C(C)CCCC2(C)C)cc[n+]1CCO	2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-1,3,5,7-tetraen-1-yl]-1-(2-hydroxyethyl)-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hexa-1,3,5-trien-1-yl]pyridinium	592.91600	C42H58NO				pmid	19666736	21357388	22209824	22570342	22829938	22033104	19192204	19666930	22570475	22427551	21850158	21166406	22417141	22771064	22819137	21182214;	;formula	C42H58NO;	;reaxys	7504687
chebi:2967				BQ 518		BQ 518	KXUDUVUGZWJNHV-QEXRHJMMSA-N	C32H38N6O7S	650.747	InChI=1S/C32H38N6O7S/c1-17(2)13-21-28(41)34-22(14-18-16-33-20-8-4-3-7-19(18)20)29(42)36-23(15-26(39)40)32(45)38-11-5-9-24(38)30(43)37-27(31(44)35-21)25-10-6-12-46-25/h3-4,6-8,10,12,16-17,21-24,27,33H,5,9,11,13-15H2,1-2H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,39,40)/t21-,22+,23+,24-,27+/m0/s1	CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)c1cccs1		chebi:23449		kegg	C11589;	;formula	C32H38N6O7S
chebi:58792				2-azaniumyl-2-deoxyisochorismate		C10H10NO5	224.19010	(5S,6S)-6-azaniumyl-5-[(1-carboxylatoethenyl)oxy]cyclohexa-1,3-diene-1-carboxylate	(2S)-2-amino-4-deoxychorismate	OKLGKGPAZUNROU-YUMQZZPRSA-M	InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m0/s1	[NH3+][C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O		chebi:35695		formula	C10H10NO5
chebi:96207				1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-phenylurea		HYHIJLYQTCYSKX-WAOWUJCRSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3)N=N2)[C@H](C)CO	C23H34N6O4	458.555	InChI=1S/C23H34N6O4/c1-17-12-29(18(2)15-30)22(31)10-7-11-28-13-20(25-26-28)16-33-21(17)14-27(3)23(32)24-19-8-5-4-6-9-19/h4-6,8-9,13,17-18,21,30H,7,10-12,14-16H2,1-3H3,(H,24,32)/t17-,18+,21+/m0/s1		chebi:24995		lincs	LSM-7586;	;formula	C23H34N6O4
chebi:29832				sulfur(1+)		Sulfur cation	[S+]	NKARKLBRYYSBBM-UHFFFAOYSA-N	S	sulfur(1+)	InChI=1S/S/q+1	32.06600	S(+)		chebi:33411		cas	14701-12-3;	;formula	S
chebi:38492				1,3,5-thiadiazinane		InChI=1S/C3H8N2S/c1-4-2-6-3-5-1/h4-5H,1-3H2	C3H8N2S	1,3,5-thiadiazinane	104.17400	NFTYTWBQWMVJIM-UHFFFAOYSA-N	C1NCSCN1				formula	C3H8N2S
chebi:133531				tyramine sulfate zwitterion		C=1(C=CC(=CC1)CC[NH3+])OS([O-])(=O)=O	DYDUXGMDSXJQFT-UHFFFAOYSA-N	217.244	4-(2-azaniumylethyl)phenyl sulfate	C8H11NO4S	tyramine sulphate zwitterion	tyramine O-sulfate zwitterion	tyramine O-sulphate zwitterion	InChI=1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)				formula	C8H11NO4S
chebi:32099				Rifamycin W		PHKOJKSYBBXXED-OCENJLCRSA-N	C35H45NO11	InChI=1S/C35H45NO11/c1-14-9-8-10-15(2)35(47)36-22-12-23(38)24-25(32(44)20(7)33(45)26(24)34(22)46)28(40)16(3)11-21(13-37)31(43)19(6)30(42)18(5)29(41)17(4)27(14)39/h8-12,14,17-19,21,27,29-31,37,39,41-45H,13H2,1-7H3,(H,36,47)/b9-8+,15-10-,16-11+/t14-,17+,18+,19-,21+,27-,29+,30-,31+/m0/s1	C[C@H]1\\C=C\\C=C(C)/C(=O)NC2=CC(=O)c3c(C2=O)c(O)c(C)c(O)c3C(=O)\\C(C)=C\\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O	Rifamycin W	655.733		chebi:24995		cas	53904-81-7;	;kegg	C12247;	;formula	C35H45NO11
chebi:60209				benzylpenicillenic acid		WGIWOHWWPXKJMS-ZDUSSCGKSA-N	[H]C(N[C@@H](C(O)=O)C(C)(C)S)=C1N=C(Cc2ccccc2)OC1=O	C16H18N2O4S	N-[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-sulfanyl-D-valine	334.39000	InChI=1S/C16H18N2O4S/c1-16(2,23)13(14(19)20)17-9-11-15(21)22-12(18-11)8-10-6-4-3-5-7-10/h3-7,9,13,17,23H,8H2,1-2H3,(H,19,20)/t13-/m0/s1		chebi:7960		cas	3264-88-8;	;beilstein	42406;	;pmid	13720937;	;formula	C16H18N2O4S
chebi:131059				1-[(3S,9R,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		701.275	DUKXZLKTXLAZHK-CEMVDLCSSA-N	InChI=1S/C35H45ClN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-35(43)37-28-11-6-5-7-12-28)15-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)48(44,45)30-16-13-27(36)14-17-30/h5-7,11-18,20,24-26,33,41H,8-10,19,21-23H2,1-4H3,(H2,37,38,43)/t24-,25+,26-,33-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl	C35H45ClN4O7S		chebi:24995		lincs	LSM-42607;	;formula	C35H45ClN4O7S
chebi:96196				(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC=C3)[C@@H](C)CO)C	411.538	C24H33N3O3	InChI=1S/C24H33N3O3/c1-5-11-26(4)15-22-17(2)14-27(18(3)16-28)24(29)21-12-20(13-25-23(21)30-22)19-9-7-6-8-10-19/h6-10,12-13,17-18,22,28H,5,11,14-16H2,1-4H3/t17-,18+,22-/m1/s1	SVKJOHOIDWZOJW-KGVIQGDOSA-N				lincs	LSM-7575;	;formula	C24H33N3O3
chebi:85663				alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-D-GalpNAc		C33H55N3O24	InChI=1S/C33H55N3O24/c1-9(40)34-17-12(43)4-33(32(52)53,60-28(17)20(45)13(44)5-37)54-8-16-21(46)24(49)25(50)31(57-16)58-26-15(7-39)56-30(18(23(26)48)35-10(2)41)59-27-19(36-11(3)42)29(51)55-14(6-38)22(27)47/h12-31,37-39,43-51H,4-8H2,1-3H3,(H,34,40)(H,35,41)(H,36,42)(H,52,53)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24-,25+,26+,27+,28+,29+,30-,31-,33+/m0/s1	Neu5Aca2-6Galb1-4GlcNAcb1-3GalNAc	877.79550	N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-D-galactosamine	CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4NC(C)=O)[C@H](NC(C)=O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O	alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-D-GalNAc	JRHICIDFFZRYOW-JYGZWXAVSA-N	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose	NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3GalNAc				pmid	25568069;	;formula	C33H55N3O24
chebi:117466				2-[(1S,3S,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCC4	417.499	C22H31N3O5	InChI=1S/C22H31N3O5/c1-25(2)20(27)11-15-10-17-16-9-14(24-22(28)23-13-5-3-4-6-13)7-8-18(16)30-21(17)19(12-26)29-15/h7-9,13,15,17,19,21,26H,3-6,10-12H2,1-2H3,(H2,23,24,28)/t15-,17+,19-,21-/m0/s1	ZQPIRYHZQRYESG-MRCYXTNMSA-N				lincs	LSM-28915;	;formula	C22H31N3O5
chebi:39119				(+)-trans-(R)-allethrin		ZCVAOQKBXKSDMS-OIISXLGYSA-N	(1R)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16-,17+/m1/s1	CC(C)=C[C@@H]1[C@@H](C(=O)O[C@@H]2CC(=O)C(CC=C)=C2C)C1(C)C	(1R)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	C19H26O3	302.40794		chebi:39118		beilstein	3214668;	;formula	C19H26O3
chebi:108575				3-[3-(2-methoxyphenoxy)propyl]-1,3-benzothiazol-2-one		InChI=1S/C17H17NO3S/c1-20-14-8-3-4-9-15(14)21-12-6-11-18-13-7-2-5-10-16(13)22-17(18)19/h2-5,7-10H,6,11-12H2,1H3	COC1=CC=CC=C1OCCCN2C3=CC=CC=C3SC2=O	C17H17NO3S	SMUQXFJVORQVPQ-UHFFFAOYSA-N	315.389				lincs	LSM-19949;	;formula	C17H17NO3S
chebi:39634				N-\{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl\}nicotinamide		C24H24N6O	CN1CCN(CC1)c1ccc(cc1)-c1cnc2[nH]cc(NC(=O)c3cccnc3)c2c1	N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE	412.48720	InChI=1S/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)	YJWJKKXGAPWLGT-UHFFFAOYSA-N	N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide				drugbank	DB06876;	;pdbechem	199;	;formula	C24H24N6O
chebi:132974		chebi:95029		C646		445.425	InChI=1S/C24H19N3O6/c1-13-10-20(21(27(31)32)11-14(13)2)22-9-8-18(33-22)12-19-15(3)25-26(23(19)28)17-6-4-16(5-7-17)24(29)30/h4-12H,1-3H3,(H,29,30)	4-(4-{[5-(4,5-dimethyl-2-nitrophenyl)-2-furyl]methylene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid	C(=C1C(N(N=C1C)C2=CC=C(C(=O)O)C=C2)=O)([H])C=3OC(=CC3)C4=CC(=C(C=C4[N+]([O-])=O)C)C	C24H19N3O6	HEKJYZZSCQBJGB-UHFFFAOYSA-N		chebi:22723		cas	328968-36-1;	;lincs	LSM-6264;	;pmid	23390536	26045780	26718586	26711748	24746574;	;formula	C24H19N3O6;	;reaxys	20607912
chebi:121645				1,3-bis(butylsulfonyl)-3a,4,6,6a-tetrahydro-2H-imidazo[4,5-d]imidazol-5-one		OFSWUTIZRAMAAP-UHFFFAOYSA-N	InChI=1S/C12H24N4O5S2/c1-3-5-7-22(18,19)15-9-16(23(20,21)8-6-4-2)11-10(15)13-12(17)14-11/h10-11H,3-9H2,1-2H3,(H2,13,14,17)	368.475	CCCCS(=O)(=O)N1CN(C2C1NC(=O)N2)S(=O)(=O)CCCC	C12H24N4O5S2				lincs	LSM-33088;	;formula	C12H24N4O5S2
chebi:132917				2-isopropylmalate		2-isopropylmalate anion	2-isopropylmalic acid anion		chebi:35693		formula	
chebi:16461		chebi:15201	chebi:26860	chebi:9413		tauropine		rhodoic acid	N(2)-(D-1-carboxyethyl)-2-aminoethanesulfonate	InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/t4-/m1/s1	Tauropine	N2-(D-1-Carboxyethyl)taurine	197.21000	VHYQDLYSULDZSO-SCSAIBSYSA-N	N-(1-carboxyethyl)taurine	C[C@@H](NCCS(O)(=O)=O)C(O)=O	C5H11NO5S	N-(2-sulfoethyl)-D-alanine		chebi:33551	chebi:16733		cas	33497-79-9;	;kegg	C01616;	;formula	C5H11NO5S
chebi:72759				N-(pentadecanoyl)sphinganine-1-phosphocholine		CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC	691.01740	N-(pentadecanoyl)dihydrosphingosine-1-phosphocholine	C38H79N2O6P	SM(d18:0/15:0)	MOOVXYQLXUAUJU-PQQNNWGCSA-N	(2S,3R)-3-hydroxy-2-(pentadecanoylamino)octadecyl 2-(trimethylazaniumyl)ethyl phosphate	InChI=1S/C38H79N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-37(41)36(35-46-47(43,44)45-34-33-40(3,4)5)39-38(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h36-37,41H,6-35H2,1-5H3,(H-,39,42,43,44)/t36-,37+/m0/s1		chebi:67090		formula	C38H79N2O6P;	;lipid_maps_instance	LMSP03010091
chebi:105857				3-[3-oxo-4-(2-phenylethyl)-2-quinoxalinyl]propanoic acid		322.359	GJKZXPRRHXVZBO-UHFFFAOYSA-N	C19H18N2O3	InChI=1S/C19H18N2O3/c22-18(23)11-10-16-19(24)21(13-12-14-6-2-1-3-7-14)17-9-5-4-8-15(17)20-16/h1-9H,10-13H2,(H,22,23)	C1=CC=C(C=C1)CCN2C3=CC=CC=C3N=C(C2=O)CCC(=O)O				lincs	LSM-17218;	;formula	C19H18N2O3
chebi:50317				iodonium		[IH2](+)	[H][I+][H]	128.92035	H2I(+)	iodonium	MGFYSGNNHQQTJW-UHFFFAOYSA-N	InChI=1S/H2I/h1H2/q+1	iodanium	H2I				gmelin	1425841;	;formula	H2I
chebi:77558				(2E,9Z,12Z)-octadecatrienoyl-CoA(4-)		CCCCC\\C=C/C\\C=C/CCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,18-19,26-28,32-34,38,49-50H,4-7,10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b9-8-,12-11-,19-18+/t28-,32-,33-,34+,38-/m1/s1	(2E,9Z,12Z)-octadecatrienoyl-coenzyme A(4-)	XNZJYLZAYIJRPB-KMRZWPGYSA-J	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E,9Z,12Z)-octadeca-2,9,12-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	C39H60N7O17P3S	1023.91900	(2E,9Z,12Z)-octadecatrienoyl-CoA		chebi:77330	chebi:58856		pmid	16020546;	;formula	C39H60N7O17P3S
chebi:15464		chebi:281	chebi:18632	chebi:10958		(E,E)-piperonyl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1	InChI=1S/C33H44N7O19P3S/c1-33(2,28(44)31(45)36-10-9-23(41)35-11-12-63-24(42)6-4-3-5-19-7-8-20-21(13-19)54-18-53-20)15-56-62(51,52)59-61(49,50)55-14-22-27(58-60(46,47)48)26(43)32(57-22)40-17-39-25-29(34)37-16-38-30(25)40/h3-8,13,16-17,22,26-28,32,43-44H,9-12,14-15,18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b5-3+,6-4+/t22-,26-,27-,28+,32-/m1/s1	GEVZCNXLEOONCV-TZKXQVKESA-N	C33H44N7O19P3S	967.72552	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)penta-2,4-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(E,E)-piperoyl-CoA	(E,E)-Piperoyl-CoA		chebi:51006		kegg	C02611;	;formula	C33H44N7O19P3S
chebi:132265				(1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylic acid		RMSOWPIMGWWPCR-PELKAZGASA-N	C1=CC=CC2=C1N[C@]3([C@@H](C=CCC3=N2)C(=O)O)[H]	InChI=1S/C13H12N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-6,8,12,15H,7H2,(H,16,17)/t8-,12+/m1/s1	C13H12N2O2	228.247	(1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylic acid		chebi:33856		pdbechem	WUB;	;metacyc	CPD-19105;	;formula	C13H12N2O2;	;pmid	23897464
chebi:73287				2-methoxyidazoxan		InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)	C12H14N2O3	HQGWKNGAKBPTBX-UHFFFAOYSA-N	234.25120	2-[2-(2-methoxy-1,4-benzodioxanyl)]imidazoline	2-(2-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole	COC1(COc2ccccc2O1)C1=NCCN1	RX 821002	RX-821002	alpha-methoxyidazoxan				cas	102575-24-6;	;lincs	LSM-1714;	;pmid	11441427	22150679	22373877	23597562	22828637	20504656	1686202	12177687	8880071	16697114	1358860;	;formula	C12H14N2O3;	;reaxys	4296114
chebi:77032				bromhexine		C14H20Br2N2	bromhexina	N-cyclohexyl-N-methyl-(2-amino-3,5-dibrombenzyl)amine	bromhexine	Fluibron	2,4-dibromo-6-{[cyclohexyl(methyl)amino]methyl}aniline	OJGDCBLYJGHCIH-UHFFFAOYSA-N	376.13000	3,5-dibromo-N(alpha)-cyclohexyl-N(alpha)-methyltoluene-alpha-2-diamine	CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1	InChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3	bromhexinum				wikipedia	Bromhexine;	;beilstein	2216008;	;lincs	LSM-3048;	;kegg	D07542;	;formula	C14H20Br2N2;	;cas	3572-43-8;	;patent	BE625022;	;pmid	4065592	22027391	23781460	20031363	7027431	7027873	778563
chebi:65182				beta-D-Galp4S-(1->4)-beta-D-GlcpNAc		463.41200	beta-D-Gal4S-(1->4)-beta-D-GlcNAc	C14H25NO14S	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O)[C@H]2O)[C@@H]1O	4-O-sulfo-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	YPBWNJKPXLTNKF-NOMZAEOMSA-N	(4S)Galbeta1-4GlcNAcbeta	(4S)Galb1-4GlcNAcb	[4OSO3]Galbeta1-4GlcNAcbeta	2-acetamido-2-deoxy-4-O-(4-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranose	InChI=1S/C14H25NO14S/c1-4(18)15-7-8(19)11(5(2-16)26-13(7)22)28-14-10(21)9(20)12(6(3-17)27-14)29-30(23,24)25/h5-14,16-17,19-22H,2-3H2,1H3,(H,15,18)(H,23,24,25)/t5-,6-,7-,8-,9-,10-,11-,12+,13-,14+/m1/s1	4-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose		chebi:37909		pmid	19443021	25568069;	;formula	C14H25NO14S
chebi:104680				4-(dimethylamino)-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		MTZUJVYQNWSRMQ-MTPWMDRRSA-N	C29H50N4O7S	InChI=1S/C29H50N4O7S/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-41(7,37)38)13-14-26(25)40-23(3)11-8-9-16-39-27(21)19-32(6)28(35)12-10-15-31(4)5/h13-14,17,21-23,27,30,34H,8-12,15-16,18-20H2,1-7H3/t21-,22+,23+,27-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	598.797		chebi:24995		lincs	LSM-16043;	;formula	C29H50N4O7S
chebi:93121				octadeca-9,12-dienamide		CCCCCC=CCC=CCCCCCCCC(=O)N	InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H2,19,20)	C18H33NO	SFIHQZFZMWZOJV-UHFFFAOYSA-N	279.461		chebi:29348		lincs	LSM-3431;	;formula	C18H33NO
chebi:100399				N-[(5S,6S,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		471.565	BEBQDKOSRNKXPA-DPOKWSEZSA-N	InChI=1S/C26H34FN3O4/c1-17-13-30(14-20-8-6-7-9-23(20)27)18(2)16-34-24-12-21(28-19(3)31)10-11-22(24)26(32)29(4)15-25(17)33-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)/t17-,18-,25+/m0/s1	C26H34FN3O4	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3F		chebi:24995		lincs	LSM-11774;	;formula	C26H34FN3O4
chebi:113038				6-methyl-4-(trifluoromethyl)-7,8,9,10-tetrahydropyrano[2,3-f]quinolin-2-one		283.246	YEVSVVJFZFNNOU-UHFFFAOYSA-N	C14H12F3NO2	InChI=1S/C14H12F3NO2/c1-7-5-9-10(14(15,16)17)6-11(19)20-13(9)8-3-2-4-18-12(7)8/h5-6,18H,2-4H2,1H3	CC1=C2C(=C3C(=C1)C(=CC(=O)O3)C(F)(F)F)CCCN2				lincs	LSM-24448;	;formula	C14H12F3NO2
chebi:78233				2-acylglycero-3-phospho-1-inositol(1-)		C10H17O12PR	OCC(COP([O-])(=O)OC1C(O)C(O)C(O)C(O)C1O)OC([*])=O		chebi:78234		formula	C10H17O12PR
chebi:107232				thiocyanic acid [4-[(2-chloro-1-oxoethyl)amino]-3,5-dimethylphenyl] ester		CC1=CC(=CC(=C1NC(=O)CCl)C)SC#N	InChI=1S/C11H11ClN2OS/c1-7-3-9(16-6-13)4-8(2)11(7)14-10(15)5-12/h3-4H,5H2,1-2H3,(H,14,15)	254.737	C11H11ClN2OS	OCBBHLKACGBRNA-UHFFFAOYSA-N		chebi:13248		lincs	LSM-18586;	;formula	C11H11ClN2OS
chebi:85934				(2R)-2-hydroxytetradecanoic acid		(2R)-2-hydroxymyristic acid	JYZJYKOZGGEXSX-CYBMUJFWSA-N	InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1	(R)-alpha-hydroxytetradecanoic acid	(R)-alpha-hydroxymyristic acid	(R)-2-hydroxytetradecanoic acid	(R)-2-hydroxymyristic acid	244.37030	C14H28O3	(2R)-2-hydroxytetradecanoic acid	CCCCCCCCCCCC[C@@H](O)C(O)=O		chebi:59270		reaxys	1725370;	;formula	C14H28O3
chebi:7579				(6S,7R)-2-azaspiro[5.5]undecan-7-ol		O[C@@H]1CCCC[C@@]11CCCNC1	InChI=1S/C10H19NO/c12-9-4-1-2-5-10(9)6-3-7-11-8-10/h9,11-12H,1-8H2/t9-,10+/m1/s1	169.26400	C10H19NO	Nitramine	(6S,7R)-2-azaspiro[5.5]undecan-7-ol	POCJOGNVFHPZNS-ZJUUUORDSA-N				beilstein	5241406;	;cas	49620-06-6;	;kegg	C10163;	;knapsack	C00002060;	;formula	C10H19NO
chebi:67547				alpha-mangostin		COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C	GNRIZKKCNOBBMO-UHFFFAOYSA-N	410.45960	mangostin	InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3	1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one	C24H26O6	1,3,6-trihydroxy-7-methoxy-2,8-diprenylxanthone		chebi:51149	chebi:35618		wikipedia	Mangostin;	;kegg	C10080;	;hmdb	HMDB35796;	;formula	C24H26O6;	;cas	6147-11-1;	;patent	CN102670581	CN101612147;	;pmid	22832848	24273861	21428375	22982495	20380307	23232053;	;knapsack	C00002963;	;reaxys	362302
chebi:118020				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		YALXHXGZPIMCNA-RBZQAINGSA-N	InChI=1S/C26H30N2O5/c29-17-24-23(28-26(31)20-12-14-32-15-13-20)11-10-22(33-24)16-25(30)27-21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-11,20,22-24,29H,12-17H2,(H,27,30)(H,28,31)/t22-,23+,24+/m0/s1	C1COCCC1C(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	C26H30N2O5	450.528				lincs	LSM-29469;	;formula	C26H30N2O5
chebi:29044		chebi:19447	chebi:11505	chebi:11504		2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate		KACPVQQHDVBVFC-UHFFFAOYSA-L	C7H5NO5	2-amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate	InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-2	183.11834	[H]C(=O)C([H])=C([H])C(C([O-])=O)=C(N)C([O-])=O		chebi:33558	chebi:36147		formula	C7H5NO5
chebi:94954				2-chloro-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide		C10H9ClN2OS	OSJWKPHEUAQQKR-UHFFFAOYSA-N	240.711	CN1C2=CC=CC=C2SC1=NC(=O)CCl	InChI=1S/C10H9ClN2OS/c1-13-7-4-2-3-5-8(7)15-10(13)12-9(14)6-11/h2-5H,6H2,1H3				lincs	LSM-6173;	;formula	C10H9ClN2OS
chebi:126176				1-[[(3R,9R,10R)-16-(benzenesulfonamido)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C35H45FN4O7S	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-48(44,45)30-11-6-5-7-12-30)17-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)35(43)37-28-15-13-27(36)14-16-28/h5-7,11-18,20,24-26,33,38,41H,8-10,19,21-23H2,1-4H3,(H,37,43)/t24-,25+,26-,33+/m1/s1	684.820	NWAOHTRJRZZISF-PIMCHDTMSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F		chebi:24995		lincs	LSM-37743;	;formula	C35H45FN4O7S
chebi:119381				LSM-30830		QLSXNEUKVNJNBQ-BXOOBUKZSA-N	InChI=1S/C31H36N2O5/c1-21-16-33(22(2)19-34)30(35)28-11-7-6-10-27(28)26-9-5-4-8-25(26)20-38-29(21)18-32(3)17-23-12-14-24(15-13-23)31(36)37/h4-15,21-22,29,34H,16-20H2,1-3H3,(H,36,37)/t21-,22+,29+/m1/s1	516.629	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	C31H36N2O5		chebi:22723		lincs	LSM-30830;	;formula	C31H36N2O5
chebi:105536				N-(4-fluorophenyl)-5-nitro-2-pyridinamine		C11H8FN3O2	233.199	C1=CC(=CC=C1NC2=NC=C(C=C2)[N+](=O)[O-])F	OBQWTLGQUGDWCT-UHFFFAOYSA-N	InChI=1S/C11H8FN3O2/c12-8-1-3-9(4-2-8)14-11-6-5-10(7-13-11)15(16)17/h1-7H,(H,13,14)				lincs	LSM-16899;	;formula	C11H8FN3O2
chebi:1445				3-Acetylmorphine		3-Acetylmorphine	InChI=1S/C19H21NO4/c1-10(21)23-15-6-3-11-9-13-12-4-5-14(22)18-19(12,7-8-20(13)2)16(11)17(15)24-18/h3-6,12-14,18,22H,7-9H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1	GMLREHXYJDLZOU-LEPYJNQMSA-N	CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5OC(C)=O	C19H21NO4	O(3)-Monoacetylmorphine	327.375				cas	5140-28-3;	;kegg	C11778;	;formula	C19H21NO4
chebi:116382				2-bromo-N-(9-fluorenylideneamino)benzamide		C20H13BrN2O	377.234	C1=CC=C2C(=C1)C3=CC=CC=C3C2=NNC(=O)C4=CC=CC=C4Br	InChI=1S/C20H13BrN2O/c21-18-12-6-5-11-17(18)20(24)23-22-19-15-9-3-1-7-13(15)14-8-2-4-10-16(14)19/h1-12H,(H,23,24)	HVMJEUBSNOSYSA-UHFFFAOYSA-N				lincs	LSM-27836;	;formula	C20H13BrN2O
chebi:106401				N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		C29H39N3O5	509.638	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)C4CCCCC4)[C@@H](C)CO	InChI=1S/C29H39N3O5/c1-19-16-32(20(2)18-33)29(35)25-14-23(21-10-12-24(36-4)13-11-21)15-30-27(25)37-26(19)17-31(3)28(34)22-8-6-5-7-9-22/h10-15,19-20,22,26,33H,5-9,16-18H2,1-4H3/t19-,20-,26-/m0/s1	BHKYXVBLKIOFCQ-DYLHXGEVSA-N				lincs	LSM-17760;	;formula	C29H39N3O5
chebi:110295				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		449.476	COC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)O	InChI=1S/C21H23NO8S/c1-28-13-3-5-15(6-4-13)31(26,27)22-12-2-7-18-16(8-12)17-9-14(10-20(24)25)29-19(11-23)21(17)30-18/h2-8,14,17,19,21-23H,9-11H2,1H3,(H,24,25)/t14-,17-,19+,21+/m0/s1	IEHAYHWJNYCLRG-QBGRRASTSA-N	C21H23NO8S		chebi:35358		lincs	LSM-21744;	;formula	C21H23NO8S
chebi:32511				L-histidinate(2-)		N[C@@H](Cc1c[n-]cn1)C([O-])=O	InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H2,8,9,10,11)/p-2/t5-/m0/s1	L-histidinate	L-histidinate(2-)	TWRZMXZXJKNOLO-YFKPBYRVSA-L	L-histidine dianion	153.13880	(2S)-2-amino-3-imidazol-1-id-4-ylpropanoate	C6H7N3O2		chebi:32530		beilstein	5436298;	;gmelin	364419;	;reaxys	5436298;	;formula	C6H7N3O2
chebi:66102				jacarelhyperol B		CC(C)(O)[C@@H]1Oc2cc(O)c3c(oc4c(O)cccc4c3=O)c2[C@H]1Oc1ccc2c(oc3c4C=CC(C)(C)Oc4cc(O)c3c2=O)c1O	rel-10-{[(1S,2S)-1,2-dihydro-5,10-dihydroxy-2-(1-hydroxy-1-methylethyl)-6-oxo-6H-furo[2,3-c]xanthene-1-yl]oxy}-6,11-dihydroxy-3,3-dimethyl-3H,7H-pyrano[2,3-c]xanthen-7-one	C36H28O12	652.60030	PESVSEKBWYZQFT-KKLWWLSJSA-N	rel-10-{[(1R,2R)-5,10-dihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydro-6H-furo[2,3-c]xanthen-1-yl]oxy}-6,11-dihydroxy-3,3-dimethyl-3H,7H-pyrano[2,3-c]xanthen-7-one	InChI=1S/C36H28O12/c1-35(2)11-10-14-21(48-35)12-18(38)23-27(41)16-8-9-20(28(42)31(16)47-30(14)23)44-33-25-22(45-34(33)36(3,4)43)13-19(39)24-26(40)15-6-5-7-17(37)29(15)46-32(24)25/h5-13,33-34,37-39,42-43H,1-4H3/t33-,34-/m1/s1		chebi:71238		pmid	11914965;	;formula	C36H28O12;	;reaxys	9465637
chebi:48381				3-O-methylentacapone		(2E)-2-cyano-N,N-diethyl-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide	InChI=1S/C15H17N3O5/c1-4-17(5-2)15(20)11(9-16)6-10-7-12(18(21)22)14(19)13(8-10)23-3/h6-8,19H,4-5H2,1-3H3/b11-6+	319.31270	MAZRYCCTAIVEQP-IZZDOVSWSA-N	C15H17N3O5	CCN(CC)C(=O)C(\\C#N)=C\\c1cc(OC)c(O)c(c1)[N+]([O-])=O	N,N-diethyl-2-cyano-3-(-3-methoxy-4-hydroxy-5-nitrophenyl)acrylamide		chebi:86421	chebi:18379	chebi:35618	chebi:29347		patent	WO2005063693;	;reaxys	14426069;	;formula	C15H17N3O5
chebi:80704				Acevaltrate		InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1	C24H32O10	FWKBQAVMKVZEOT-STCFVSJZSA-N	480.50490	CC(C)CC(=O)O[C@@H]1OC=C(COC(C)=O)C2=C[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@]3(CO3)[C@@H]12		chebi:35748		cas	25161-41-5;	;kegg	C16752;	;knapsack	C00010724;	;formula	C24H32O10
chebi:114045				(2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	KSFWKEJSKQZBOG-KJMNMTOCSA-N	527.655	InChI=1S/C32H37N3O4/c1-22-18-35(23(2)21-36)32(38)29-16-26(11-10-24(3)37)17-33-31(29)39-30(22)20-34(4)19-25-12-14-28(15-13-25)27-8-6-5-7-9-27/h5-9,12-17,22-24,30,36-37H,18-21H2,1-4H3/t22-,23-,24-,30+/m1/s1	C32H37N3O4				lincs	LSM-25477;	;formula	C32H37N3O4
chebi:9907				ursodeoxycholic acid		Ursodeoxycholic acid	Actigall	392.57200	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1	(3alpha,5beta,7beta)-3,7-dihydroxycholan-24-oic acid	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CCC(O)=O	Ursodeoxycholate	C24H40O4	3alpha,7beta-dihydroxy-5beta-cholan-24-oic acid	Ursodiol	3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid	RUDATBOHQWOJDD-UZVSRGJWSA-N		chebi:23775	chebi:3098		wikipedia	Ursodiol;	;beilstein	3219888;	;lincs	LSM-6555;	;kegg	C07880	D00734;	;hmdb	HMDB00946;	;formula	C24H40O4;	;lipid_maps_instance	LMST04010033;	;cas	128-13-2;	;drugbank	DB01586;	;pmid	14989050	24816727	17489439;	;reaxys	3219888
chebi:113333				3-(4-tert-butylphenyl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		514.661	APMQHRQBDHMONS-ROKPMTFOSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(C)(C)C)N=N2)[C@H](C)CO	InChI=1S/C27H42N6O4/c1-19-14-33(20(2)17-34)25(35)8-7-13-32-15-23(29-30-32)18-37-24(19)16-31(6)26(36)28-22-11-9-21(10-12-22)27(3,4)5/h9-12,15,19-20,24,34H,7-8,13-14,16-18H2,1-6H3,(H,28,36)/t19-,20+,24-/m0/s1	C27H42N6O4		chebi:24995		lincs	LSM-24744;	;formula	C27H42N6O4
chebi:83884				N-tetracosadienoyl-D-galactosylsphingosine		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC([*])=O	N-tetracosadienoyl-D-galactosylsphing-4-enine	D-galactosyl-N-tetracosadienoylsphingosine	D-galactosyl-N-tetracosadienoylsphing-4-enine	N-(tetracosadienoyl)-D-galactosyl-sphing-4-enine	C24:2 galactosylceramide	C48H89NO8	808.2222		chebi:83866		formula	C48H89NO8
chebi:36440				xanthene		C13H10O	xanthene				formula	C13H10O
chebi:95657				N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-pyridinecarboxamide		499.624	C26H33N3O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@@H]1CN(C)C(=O)C3=CC=NC=C3)[C@H](C)CO	InChI=1S/C26H33N3O5S/c1-18(2)6-7-21-8-9-25-23(14-21)34-24(16-28(5)26(31)22-10-12-27-13-11-22)19(3)15-29(20(4)17-30)35(25,32)33/h8-14,18-20,24,30H,15-17H2,1-5H3/t19-,20+,24+/m0/s1	YTUJKVHLLCOJEP-DCLXLUIPSA-N		chebi:25529		lincs	LSM-7036;	;formula	C26H33N3O5S
chebi:93029				cyclohexyl-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl]methanone		InChI=1S/C22H30N4OS/c1-15-23-20(19-17-9-5-6-10-18(17)28-21(19)24-15)25-11-13-26(14-12-25)22(27)16-7-3-2-4-8-16/h16H,2-14H2,1H3	CC1=NC(=C2C3=C(CCCC3)SC2=N1)N4CCN(CC4)C(=O)C5CCCCC5	C22H30N4OS	HHGHBIFKWRNLAE-UHFFFAOYSA-N	398.567				lincs	LSM-3305;	;formula	C22H30N4OS
chebi:69796		chebi:2919		aucubin		Rhinanthin	(1S,4aR,5S,7aS)-5-Hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl beta-D-glucopyranoside	RJWJHRPNHPHBRN-FKVJWERZSA-N	Aucubin	InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1	C15H22O9	346.32980	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](O)C=C(CO)[C@@]12[H]				cas	479-98-1;	;kegg	C09771;	;knapsack	C00003073;	;formula	C15H22O9;	;pmid	21568305
chebi:77642				2'-O-methyllicodione(1-)		285.27200	2'-O-methyllicodione	C16H13O5	InChI=1S/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3/p-1	COc1cc(O)ccc1C(=O)CC(=O)c1ccc([O-])cc1	4-[3-(4-hydroxy-2-methoxyphenyl)-3-oxopropanoyl]phenolate	DMOSJPZKOKLUKK-UHFFFAOYSA-M				formula	C16H13O5
chebi:58130				myo-inositol hexakisphosphate(12-)		[O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O	myo-inositol hexakisphosphate	647.94000	(1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate)	InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-12/t1-,2-,3-,4+,5-,6-	1D-myo-inositol hexakisphosphate	C6H6O24P6	IMQLKJBTEOYOSI-GPIVLXJGSA-B	[2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl] phosphate				beilstein	3886124;	;formula	C6H6O24P6
chebi:100665				N-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide		MJQDMCPXEXXQJL-UAVUOLJFSA-N	485.549	C26H32FN3O5	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-11-10-19(28-25(32)20-8-6-7-9-22(20)27)12-21(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17-,24-/m0/s1		chebi:24995		lincs	LSM-12039;	;formula	C26H32FN3O5
chebi:102038				1-[(4S,7R,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4	C29H38N4O5	522.637	ZWMNFEZEGHFZOH-BVFVYWQFSA-N	InChI=1S/C29H38N4O5/c1-19-16-33(27(34)14-21-10-11-21)20(2)18-38-25-13-12-23(31-29(36)30-22-8-6-5-7-9-22)15-24(25)28(35)32(3)17-26(19)37-4/h5-9,12-13,15,19-21,26H,10-11,14,16-18H2,1-4H3,(H2,30,31,36)/t19-,20+,26-/m1/s1		chebi:24995		lincs	LSM-13398;	;formula	C29H38N4O5
chebi:107998				2-(2,4-dichlorophenyl)-5-[2-(methylthio)phenyl]-1,3,4-oxadiazole		C15H10Cl2N2OS	CSC1=CC=CC=C1C2=NN=C(O2)C3=C(C=C(C=C3)Cl)Cl	InChI=1S/C15H10Cl2N2OS/c1-21-13-5-3-2-4-11(13)15-19-18-14(20-15)10-7-6-9(16)8-12(10)17/h2-8H,1H3	337.225	SHRIWOKJRAZPAH-UHFFFAOYSA-N		chebi:23697		lincs	LSM-19375;	;formula	C15H10Cl2N2OS
chebi:86814				lignin cw compound-291		CC(C(C=1C=CC(=C(C1)OC)OC)=O)O	C11H14O4	InChI=1S/C11H14O4/c1-7(12)11(13)8-4-5-9(14-2)10(6-8)15-3/h4-7,12H,1-3H3	210.089208928	ORXFFSKYALVAJT-UHFFFAOYSA-N		chebi:76224		formula	C11H14O4
chebi:1790				4-Bromophenyl acetate		4-Bromophenylacetic acid	OC(=O)Cc1ccc(Br)cc1	215.044	InChI=1S/C8H7BrO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)	QOWSWEBLNVACCL-UHFFFAOYSA-N	4-Bromophenyl acetate	C8H7BrO2		chebi:25384		cas	1878-68-8;	;kegg	C03076;	;formula	C8H7BrO2
chebi:112031				1-(2,5-difluorophenyl)-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		BPZWTLHMBRUMNW-DSNGTPCMSA-N	InChI=1S/C30H33F2N5O5/c1-18-15-37(29(39)24-7-5-6-12-33-24)19(2)17-42-26-11-9-21(14-22(26)28(38)36(3)16-27(18)41-4)34-30(40)35-25-13-20(31)8-10-23(25)32/h5-14,18-19,27H,15-17H2,1-4H3,(H2,34,35,40)/t18-,19+,27+/m0/s1	C30H33F2N5O5	581.611	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=N4		chebi:24995		lincs	LSM-23444;	;formula	C30H33F2N5O5
chebi:73005				1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion		691.95910	[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCC	SLKDGVPOSSLUAI-PGUFJCEWSA-N	1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine zwitterion	2-ammonioethyl (2R)-2,3-bis(palmitoyloxy)propyl phosphate	InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1	2-azaniumylethyl (2R)-2,3-bis(hexadecanoyloxy)propyl phosphate	PE(16:0/16:0)	C37H74NO8P	1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine		chebi:71711		formula	C37H74NO8P
chebi:62420				UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose		589.33840	uridine 5'-[3-(2-acetamido-2-deoxy-alpha-D-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]	UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-4-hexulose	XBILTLYIKDPORV-HZUXRPHDSA-N	InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8-,10-,12-,13-,14-,15-,16-/m1/s1	C17H25N3O16P2	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O		chebi:35262		kegg	C04613;	;pmid	16286454	15778500;	;formula	C17H25N3O16P2
chebi:96538				N-[[(2S,3S)-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyrazinecarboxamide		YCBIAWRDDHRJGU-YGKZAACZSA-N	493.531	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)C4=NC=CN=C4)[C@H](C)CO	C26H28FN5O4	InChI=1S/C26H28FN5O4/c1-16-13-32(17(2)15-33)25(34)20-10-18(19-6-4-5-7-21(19)27)11-30-24(20)36-23(16)14-31(3)26(35)22-12-28-8-9-29-22/h4-12,16-17,23,33H,13-15H2,1-3H3/t16-,17+,23+/m0/s1				lincs	LSM-7917;	;formula	C26H28FN5O4
chebi:74176				N-icosanoyl-15-methylhexadecasphinganine		N-eicosanoyl-15-methylhexadecasphinganine	KDMWWLYDCNDKFJ-MPQUPPDSSA-N	N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]icosanamide	N-eicosanoyl-15-methylhexadecadihydrosphingosine	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C	N-icosanoyl-15-methylhexadecadihydrosphingosine	InChI=1S/C37H75NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-37(41)38-35(33-39)36(40)31-28-25-22-19-17-18-21-24-27-30-34(2)3/h34-36,39-40H,4-33H2,1-3H3,(H,38,41)/t35-,36+/m0/s1	581.99630	C37H75NO3		chebi:70845		formula	C37H75NO3
chebi:119253				LSM-30702		InChI=1S/C32H38N4O3/c1-22-17-36(23(2)20-37)32(38)31-30(27-11-7-8-12-28(27)35(31)4)26-10-6-5-9-25(26)21-39-29(22)19-34(3)18-24-13-15-33-16-14-24/h5-16,22-23,29,37H,17-21H2,1-4H3/t22-,23+,29-/m1/s1	VVAFPBTXPBKEIX-RLPNJSHFSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=NC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	526.670	C32H38N4O3		chebi:46867		lincs	LSM-30702;	;formula	C32H38N4O3
chebi:24114				fucogalactoxyloglucan		fucogalactoxylogucans	fucogalactoxyloglucans		chebi:18233		formula	
chebi:129071				1-[(2R,3R)-1-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		InChI=1S/C21H23FN2O2/c1-15(26)23-13-21(14-23)20(16-7-3-2-4-8-16)19(12-25)24(21)11-17-9-5-6-10-18(17)22/h2-10,19-20,25H,11-14H2,1H3/t19-,20+/m0/s1	WMSZRGOUYKZYFU-VQTJNVASSA-N	C21H23FN2O2	CC(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3=CC=CC=C3F)CO)C4=CC=CC=C4	354.419				lincs	LSM-40623;	;formula	C21H23FN2O2
chebi:75073				1-octadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate		(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(phosphonooxy)propyl octadecanoate	1-octadecanoyl-2-(9Z-hexadecenoyl)-glycero-3-phosphate	NLVQCMNLQFFKPE-WMHOIYFHSA-N	C37H71O8P	InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34H2,1-2H3,(H2,40,41,42)/b16-14-/t35-/m1/s1	1-stearoyl-2-palmitoleoyl-sn-glycero-3-phosphate	PA(18:0/16:1(9Z))	674.92860	[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCC\\C=C/CCCCCC		chebi:29089		formula	C37H71O8P;	;lipid_maps_instance	LMGP10010887
chebi:8934				(4-bromophenylsulfanyl)pyruvic acid		OC(=O)C(=O)CSc1ccc(Br)cc1	InChI=1S/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)	275.12008	QJDFZNIKGFGPCR-UHFFFAOYSA-N	S-(4-bromophenyl)mercaptopyruvic acid	3-[(4-bromophenyl)sulfanyl]-2-oxopropanoic acid	C9H7BrO3S		chebi:35910	chebi:35683		beilstein	3286397;	;kegg	C04264;	;reaxys	3286397;	;formula	C9H7BrO3S
chebi:20060				3-hydroxy fatty acyl-CoA		beta-hydroxy fatty acyl-coenzyme As	beta-hydroxy fatty acyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)[*]	beta-hydroxy fatty acyl-coenzyme A	3-hydroxyacyl-CoAs	beta-hydroxy fatty acyl-CoAs	beta-hydroxyacyl-coenzyme A	3-hydroxy fatty acyl CoA	beta-hydroxyacyl-coenzyme As	3-hydroxy fatty acyl coenzyme A	3-hydroxy fatty acyl CoAs	838.58900	3-hydroxy fatty acyl coenzyme As	C24H39N7O18P3SR	beta-hydroxyacyl-CoAs	beta-hydroxyacyl-CoA		chebi:61902		pmid	20670938	20923481	7552767	21502722	12106015	20583174	1778900;	;formula	C24H39N7O18P3SR
chebi:66647				macaflavanone G		InChI=1S/C30H36O6/c1-17(2)7-6-13-30(5)14-12-20-19(10-11-22(31)29(20)36-30)25-16-24(33)27-26(35-25)15-23(32)21(28(27)34)9-8-18(3)4/h7-8,10-11,15,25,31-32,34H,6,9,12-14,16H2,1-5H3/t25-,30+/m0/s1	CC(C)=CCC[C@]1(C)CCc2c(ccc(O)c2O1)[C@@H]1CC(=O)c2c(O1)cc(O)c(CC=C(C)C)c2O	C30H36O6	(2S,2'R)-5,7,8'-trihydroxy-2'-methyl-6-(3-methylbut-2-en-1-yl)-2'-(4-methylpent-3-en-1-yl)-2,3,3',4'-tetrahydro-2'H,4H-2,5'-bichromen-4-one	YDKQMGVESZZFGP-SETSBSEESA-N	492.60320	(2S)-5,7-dihydroxy-2-[(2R)-8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one		chebi:38739		reaxys	19334086;	;formula	C30H36O6;	;pmid	18844422
chebi:75917				amfenac(1-)		254.26070	(2-amino-3-benzoylphenyl)acetate	C15H12NO3	SOYCMDCMZDHQFP-UHFFFAOYSA-M	InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)/p-1	Nc1c(CC([O-])=O)cccc1C(=O)c1ccccc1		chebi:35902		formula	C15H12NO3
chebi:92178				N-[(3R)-7-amino-1-chloro-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide		332.848	RDFCSSHDJSZMTQ-CYBMUJFWSA-N	CC1=CC=C(C=C1)S(=O)(=O)N[C@H](CCCCN)C(=O)CCl	InChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/t13-/m1/s1	C14H21ClN2O3S		chebi:35358		lincs	LSM-2211;	;formula	C14H21ClN2O3S
chebi:82303				CI Basic red 9		323.81900	Cl.Nc1ccc(cc1)C(c1ccc(N)cc1)=C1C=CC(=N)C=C1	C19H18ClN3	JUQPZRLQQYSMEQ-UHFFFAOYSA-N	InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H				cas	569-61-9;	;kegg	C19210;	;formula	C19H18ClN3
chebi:86192				butyl anthranilate		Anthranilic acid, butyl ester	Butyl 2-aminobenzoate	CCCCOC(=O)c1ccccc1N	2-Aminobenzoic acid butyl ester	InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3	C11H15NO2	n-Butyl o-aminobenzoate	n-Butyl anthranilate	193.24230	Butyl o-aminobenzoate	HUIYGGQINIVDNW-UHFFFAOYSA-N		chebi:36054		hmdb	HMDB36906;	;formula	C11H15NO2;	;cas	7756-96-9;	;patent	US5437991;	;reaxys	388241;	;pmid	24089210	25349401	25079819
chebi:92652				(1S,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester		C33H40N2O9	QEVHRUUCFGRFIF-VPHNHGCZSA-N	608.680	CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24+,27-,28+,31+/m1/s1				lincs	LSM-2816;	;formula	C33H40N2O9
chebi:105249				2-(4-chloro-3-methylphenoxy)acetic acid [4-[(4-methylanilino)-oxomethyl]phenyl] ester		CC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)OC(=O)COC3=CC(=C(C=C3)Cl)C	InChI=1S/C23H20ClNO4/c1-15-3-7-18(8-4-15)25-23(27)17-5-9-19(10-6-17)29-22(26)14-28-20-11-12-21(24)16(2)13-20/h3-13H,14H2,1-2H3,(H,25,27)	409.863	C23H20ClNO4	JYFLBWGIMUCQDM-UHFFFAOYSA-N		chebi:22702		lincs	LSM-16612;	;formula	C23H20ClNO4
chebi:109201				N'-[(2-methyl-3-indolylidene)methyl]-3-phenyl-1H-pyrazole-5-carbohydrazide		InChI=1S/C20H17N5O/c1-13-16(15-9-5-6-10-17(15)22-13)12-21-25-20(26)19-11-18(23-24-19)14-7-3-2-4-8-14/h2-12,21H,1H3,(H,23,24)(H,25,26)	343.383	CC1=NC2=CC=CC=C2C1=CNNC(=O)C3=CC(=NN3)C4=CC=CC=C4	C20H17N5O	RMFOBYKTEVXTBJ-UHFFFAOYSA-N				lincs	LSM-20598;	;formula	C20H17N5O
chebi:120704				3-methyl-4,7-bis(methylsulfonyl)-3a,5,6,7a-tetrahydro-1H-imidazo[4,5-b]pyrazin-2-one		CN1C2C(NC1=O)N(CCN2S(=O)(=O)C)S(=O)(=O)C	VKRZOWHFRCMNEJ-UHFFFAOYSA-N	C8H16N4O5S2	312.369	InChI=1S/C8H16N4O5S2/c1-10-7-6(9-8(10)13)11(18(2,14)15)4-5-12(7)19(3,16)17/h6-7H,4-5H2,1-3H3,(H,9,13)		chebi:26114		lincs	LSM-32146;	;formula	C8H16N4O5S2
chebi:64134				2-\{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino\}tetralin-7-ol maleate		7-hydroxy-N-[(2E)-3-iodoprop-2-en-1-yl]-N-propyl-1,2,3,4-tetrahydronaphthalen-2-aminium (2Z)-3-carboxyacrylate	7-hydroxy-PIPAT maleate	OC(=O)\\C=C/C(O)=O.CCCN(C\\C=C\\I)C1CCc2ccc(O)cc2C1	487.32860	2-{[(2E)-3-iodoallyl](propyl)amino}tetralin-7-ol maleate	C20H26INO5	InChI=1S/C16H22INO.C4H4O4/c1-2-9-18(10-3-8-17)15-6-4-13-5-7-16(19)12-14(13)11-15;5-3(6)1-2-4(7)8/h3,5,7-8,12,15,19H,2,4,6,9-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b8-3+;2-1-	IQRDHLSQXOATHD-HBRCEPSSSA-N	7-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}-5,6,7,8-tetrahydronaphthalen-2-ol maleate	7-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}-5,6,7,8-tetrahydronaphthalen-2-ol (2Z)-but-2-enedioate				formula	C20H26INO5
chebi:34898				OM-174		InChI=1S/C52H100N2O20P2/c1-4-7-10-13-16-19-22-25-28-31-38(56)34-42(57)53-45-48(61)47(60)41(72-52(45)74-76(66,67)68)37-69-51-46(49(62)50(40(36-55)71-51)73-75(63,64)65)54-43(58)35-39(32-29-26-23-20-17-14-11-8-5-2)70-44(59)33-30-27-24-21-18-15-12-9-6-3/h38-41,45-52,55-56,60-62H,4-37H2,1-3H3,(H,53,57)(H,54,58)(H2,63,64,65)(H2,66,67,68)/t38-,39+,40-,41-,45-,46-,47-,48-,49-,50-,51-,52-/m1/s1	GOWLTLODGKPXMN-MEKRSRHXSA-N	OM-174	CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]2NC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@@H]1OP(O)(O)=O	Triacyl lipid A	C52H100N2O20P2	Triacyl lipid A OM-174	1135.301				kegg	C13907;	;formula	C52H100N2O20P2
chebi:126557				4-[4-[(6S,7R,8R)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile		C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N	OUKAGPBTRJAGIF-WSTZPKSXSA-N	InChI=1S/C20H19N3O2/c21-9-13-1-3-14(4-2-13)15-5-7-16(8-6-15)20-17-10-22-11-19(25)23(17)18(20)12-24/h1-8,17-18,20,22,24H,10-12H2/t17-,18+,20-/m1/s1	333.385	C20H19N3O2		chebi:18379		lincs	LSM-38121;	;formula	C20H19N3O2
chebi:32007				Piperidolate hydrochloride		Piperidolate hydrochloride	C21H25NO2.HCl				cas	129-77-1;	;kegg	D01165;	;formula	C21H25NO2.HCl
chebi:71685				L-4-hydroxy-2-oxoglutarate(2-)		L-4-hydroxy-2-oxoglutarate	160.08170	O[C@@H](CC(=O)C([O-])=O)C([O-])=O	InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2/t2-/m0/s1	(S)-2-hydroxy-4-oxopentanedioate	C5H4O6	(2S)-2-hydroxy-4-oxopentanedioate	WXSKVKPSMAHCSG-REOHCLBHSA-L		chebi:17742		formula	C5H4O6
chebi:60636		chebi:133169		(+)-(1R)-1-[4-(4-fluorophenyl)-2,6-diisopropyl-5-propylpyridin-3-yl]ethanol		XPINZAYSUKBJNK-OAHLLOKOSA-N	InChI=1S/C22H30FNO/c1-7-8-18-20(16-9-11-17(23)12-10-16)19(15(6)25)22(14(4)5)24-21(18)13(2)3/h9-15,25H,7-8H2,1-6H3/t15-/m1/s1	343.47810	CCCc1c(nc(C(C)C)c([C@@H](C)O)c1-c1ccc(F)cc1)C(C)C	1-[4-(4-Fluoro-phenyl)-2,6-diisopropyl-5-propyl-pyridin-3-yl]-ethanol	C22H30FNO	(1R)-1-[4-(4-fluorophenyl)-2,6-bis(propan-2-yl)-5-propylpyridin-3-yl]ethanol				reaxys	9076790;	;formula	C22H30FNO	343.47810;	;pmid	11814820	12419375	11965376
chebi:125165				1-[1-[4-[(3-oxo-5-phenyl-4-morpholinyl)methyl]-1-triazolyl]-3-phenylpropan-2-yl]-3-phenylurea		510.588	HHDALWQXVCDEME-UHFFFAOYSA-N	C1C(N(C(=O)CO1)CC2=CN(N=N2)CC(CC3=CC=CC=C3)NC(=O)NC4=CC=CC=C4)C5=CC=CC=C5	C29H30N6O3	InChI=1S/C29H30N6O3/c36-28-21-38-20-27(23-12-6-2-7-13-23)35(28)19-26-18-34(33-32-26)17-25(16-22-10-4-1-5-11-22)31-29(37)30-24-14-8-3-9-15-24/h1-15,18,25,27H,16-17,19-21H2,(H2,30,31,37)				lincs	LSM-36630;	;formula	C29H30N6O3
chebi:116047				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CCC(F)(F)F)C)OC)C	InChI=1S/C23H34F3N3O4/c1-6-21(30)27-17-7-8-18-19(11-17)33-14-16(3)29(10-9-23(24,25)26)12-15(2)20(32-5)13-28(4)22(18)31/h7-8,11,15-16,20H,6,9-10,12-14H2,1-5H3,(H,27,30)/t15-,16+,20-/m1/s1	C23H34F3N3O4	473.530	KLQKGCQUDAKEQP-GQIGUUNPSA-N		chebi:24995		lincs	LSM-27503;	;formula	C23H34F3N3O4
chebi:41883				2,3-difluorobenzyl alcohol		(2,3-difluorophenyl)methanol	144.11870	InChI=1S/C7H6F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2	JSFGDUIJQWWBGY-UHFFFAOYSA-N	OCc1cccc(F)c1F	C7H6F2O		chebi:22743		pdbechem	DFB;	;pmid	12501206;	;formula	C7H6F2O;	;reaxys	7089243
chebi:93802				6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one		IYGYMKDQCDOMRE-ZENAZSQFSA-N	InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18?/m0/s1	367.353	CN1CCC2=CC3=C(C=C2[C@H]1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3	C20H17NO6				lincs	LSM-4326;	;formula	C20H17NO6
chebi:70076				Stachyline B		2-[4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]phenyl]acetic acid	C13H16O4	CC(=C)[C@H](O)COc1ccc(CC(O)=O)cc1	InChI=1S/C13H16O4/c1-9(2)12(14)8-17-11-5-3-10(4-6-11)7-13(15)16/h3-6,12,14H,1,7-8H2,2H3,(H,15,16)/t12-/m1/s1	236.26370	NTVKQXXUTNSBBQ-GFCCVEGCSA-N		chebi:25384		pmid	21162532;	;formula	C13H16O4
chebi:31903				Niceritrol		C29H24N4O8	Niceritrol				cas	5868-05-3;	;kegg	D01754;	;formula	C29H24N4O8
chebi:37755				4-(methylamino)butyric acid		AOKCDAVWJLOAHG-UHFFFAOYSA-N	4-(N-methylamino)butyric acid	117.14638	CNCCCC(O)=O	4-(methylamino)butanoic acid	gamma-N-Methylaminobutyrate	C5H11NO2	4-Methylamino-buttersaeure	InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)	gamma-methylaminobutyric acid		chebi:33707		cas	1119-48-8;	;kegg	C15987;	;reaxys	1744840;	;formula	C5H11NO2
chebi:75852				1,3-dilinolenoylglycerol		glyceryl 1,3-dilinoleneate	NSOPGAYUGBZWHL-YTWBPVBXSA-N	1,3-di-(9Z,12Z,15Z)-octadecatrienoylglycerol	DG[18:3(omega-3)/0:0/18:3(omega-3)]	2-hydroxypropane-1,3-diyl (9Z,12Z,15Z,9'Z,12'Z,15'Z)bis-octadeca-9,12,15-trienoate	InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-	612.92250	1.3-dilinolenin	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC	C39H64O5		chebi:47777		reaxys	1730459;	;formula	C39H64O5
chebi:49282				(+)-longifolene		(+)-Longifolen	(1S,3aR,4S,8aS)-4,8,8-trimethyl-9-methylidenedecahydro-1,4-methanoazulene	(1S,3aR,4S,8aS)-4,8,8-trimethyl-9-methylenedecahydro-1,4-methanoazulene	[H][C@]12CC[C@]3([H])[C@@]1([H])C(C)(C)CCC[C@]3(C)C2=C	kuromatsuene	(1S,3aR,4S,8aS)-(+)-decahydro-4,8,8-trimethyl-9-methylene-1,4-methanoazulene	204.35106	[1S-(1alpha,3abeta,4alpha,8abeta)]-decahydro-4,8,8-trimethyl-9-methylene-1,4-methanoazulene	Kuromatsuen	PDSNLYSELAIEBU-GUIRCDHDSA-N	junipene	InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m1/s1	Junipen	Longifolen	C15H24	d-longifolene		chebi:6530		cas	475-20-7;	;beilstein	2044263	4663756;	;formula	C15H24
chebi:65420				aplysinoplide C		C25H40O5	BYAXMGMKQCMKDN-MWOZSAKHSA-N	420.58210	4-(hydroxymethyl)-5-{(2Z,6E)-3-(hydroxymethyl)-9-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-7-methylnona-2,6-dien-1-yl}furan-2(5H)-one	InChI=1S/C25H40O5/c1-18(9-12-22-24(2,3)13-6-14-25(22,4)29)7-5-8-19(16-26)10-11-21-20(17-27)15-23(28)30-21/h7,10,15,21-22,26-27,29H,5-6,8-9,11-14,16-17H2,1-4H3/b18-7+,19-10-/t21?,22-,25-/m0/s1	C\\C(CC[C@H]1C(C)(C)CCC[C@]1(C)O)=C/CC\\C(CO)=C\\CC1OC(=O)C=C1CO		chebi:50523	chebi:15734	chebi:26878		reaxys	18836366;	;formula	C25H40O5;	;pmid	18461996
chebi:103446				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		InChI=1S/C33H54N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24-,25-,30-/m0/s1	602.806	PLFJTCJSGHSPAZ-XZSZPMDUSA-N	C33H54N4O6	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14790;	;formula	C33H54N4O6
chebi:88384				Methacrolein		70.090	C4H6O	2-methylprop-2-enal	InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3	C=C(C)C=O	STNJBCKSHOAVAJ-UHFFFAOYSA-N		chebi:51688		wikipedia	Methacrolein;	;hmdb	HMDB61874;	;pmid	24421258;	;formula	C4H6O
chebi:92446				6-(2-chlorophenyl)-N-(2-furanylmethyl)-N-methyl-4-quinazolinamine		349.814	C20H16ClN3O	InChI=1S/C20H16ClN3O/c1-24(12-15-5-4-10-25-15)20-17-11-14(8-9-19(17)22-13-23-20)16-6-2-3-7-18(16)21/h2-11,13H,12H2,1H3	MCDOPGHOBQDEOA-UHFFFAOYSA-N	CN(CC1=CC=CO1)C2=NC=NC3=C2C=C(C=C3)C4=CC=CC=C4Cl				lincs	LSM-2552;	;formula	C20H16ClN3O
chebi:37097				adenosine 3'-phosphate		adenosine 3'-phosphates		chebi:22256		formula	
chebi:110086				(2R)-2-[(4R,5R)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		ADEWQMCOYJIEMS-DRLORSAXSA-N	484.653	InChI=1S/C27H36N2O4S/c1-5-6-8-11-23-14-15-27-25(16-23)33-26(19-28(4)18-24-12-9-7-10-13-24)21(2)17-29(22(3)20-30)34(27,31)32/h7,9-10,12-16,21-22,26,30H,5-6,17-20H2,1-4H3/t21-,22-,26+/m1/s1	C27H36N2O4S	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)CC3=CC=CC=C3)C)[C@H](C)CO				lincs	LSM-21513;	;formula	C27H36N2O4S
chebi:106491				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@@H]1C)C)OC)C	InChI=1S/C22H37N3O5S/c1-7-11-25-13-16(3)21(29-6)14-24(5)22(26)19-12-18(23-31(27,28)8-2)9-10-20(19)30-15-17(25)4/h9-10,12,16-17,21,23H,7-8,11,13-15H2,1-6H3/t16-,17+,21+/m1/s1	IIWCVUJRFUKBIA-WWMYMODYSA-N	C22H37N3O5S	455.613		chebi:24995		lincs	LSM-17849;	;formula	C22H37N3O5S
chebi:33115				iodine(.)		I(.)	InChI=1S/I	[I]	iodine atom	monoiodine	I	126.90447	iodine(.)	iodine radical	ZCYVEMRRCGMTRW-UHFFFAOYSA-N		chebi:36897		cas	14362-44-8;	;formula	I
chebi:83119				(S)-furametpyr		5-chloro-1,3-dimethyl-N-[(3S)-1,1,3-trimethyl-1,3-dihydro-2-benzofuran-4-yl]-1H-pyrazole-4-carboxamide	NRTLIYOWLVMQBO-JTQLQIEISA-N	C[C@@H]1OC(C)(C)c2cccc(NC(=O)c3c(C)nn(C)c3Cl)c12	C17H20ClN3O2	333.81300	InChI=1S/C17H20ClN3O2/c1-9-13(15(18)21(5)20-9)16(22)19-12-8-6-7-11-14(12)10(2)23-17(11,3)4/h6-8,10H,1-5H3,(H,19,22)/t10-/m0/s1		chebi:83118		pmid	24038350;	;formula	C17H20ClN3O2;	;reaxys	26525235
chebi:117233				1-(3-methylphenyl)-3-[(4-methylphenyl)sulfonylimino-phenylmethyl]thiourea		423.554	ODQYVFLWNBEQBS-UHFFFAOYSA-N	InChI=1S/C22H21N3O2S2/c1-16-11-13-20(14-12-16)29(26,27)25-21(18-8-4-3-5-9-18)24-22(28)23-19-10-6-7-17(2)15-19/h3-15H,1-2H3,(H2,23,24,25,28)	C22H21N3O2S2	CC1=CC=C(C=C1)S(=O)(=O)N=C(C2=CC=CC=C2)NC(=S)NC3=CC=CC(=C3)C		chebi:35358		lincs	LSM-28682;	;formula	C22H21N3O2S2
chebi:70172				Chlorajapolide B, (rel)-		[H][C@]12C[C@]3(C)C4=C([C@@H](O)O[C@@]4([H])C1=C(C)C(=O)O2)[C@@]1([H])C[C@@]31[H]	InChI=1S/C15H16O4/c1-5-9-8(18-13(5)16)4-15(2)7-3-6(7)10-11(15)12(9)19-14(10)17/h6-8,12,14,17H,3-4H2,1-2H3/t6-,7+,8-,12-,14-,15-/m0/s1	260.28510	IIFNVNIPMCRQPC-YIEVAYSQSA-N	C15H16O4	rel-(1alpha,3alpha,6beta,8beta)-6,15-epoxy-15-hydroxy-1H-lindan-4,7(11)-dien-12,8alpha-olide		chebi:37668		pmid	21142110;	;formula	C15H16O4
chebi:117220				N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-1,3-benzothiazol-2-amine		InChI=1S/C16H13N3O2S/c1-10(11-6-7-13-14(8-11)21-9-20-13)18-19-16-17-12-4-2-3-5-15(12)22-16/h2-8H,9H2,1H3,(H,17,19)	CC(=NNC1=NC2=CC=CC=C2S1)C3=CC4=C(C=C3)OCO4	311.360	ILTZFGLQVVJAHO-UHFFFAOYSA-N	C16H13N3O2S				lincs	LSM-28669;	;formula	C16H13N3O2S
chebi:111930				1-(2,5-difluorophenyl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		BPZWTLHMBRUMNW-BATDWUPUSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=N4	C30H33F2N5O5	581.611	InChI=1S/C30H33F2N5O5/c1-18-15-37(29(39)24-7-5-6-12-33-24)19(2)17-42-26-11-9-21(14-22(26)28(38)36(3)16-27(18)41-4)34-30(40)35-25-13-20(31)8-10-23(25)32/h5-14,18-19,27H,15-17H2,1-4H3,(H2,34,35,40)/t18-,19-,27-/m0/s1		chebi:24995		lincs	LSM-23343;	;formula	C30H33F2N5O5
chebi:46870				isocinchomeronate(1-)		hydrogen pyridine-2,5-dicarboxylate	hydrogen isocinchomeronate	C7H4NO4		chebi:46827		formula	C7H4NO4
chebi:36890				diatomic fluorine		F2				formula	F2
chebi:62522				2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate		2-O-rhamnopyranosyl-rhamnopyranosyl-3-hydroxyldecanoyl-3-hydroxydecanoate (1-)	CCCCCCCC(CC(=O)OC(CCCCCCC)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	L-rhamnosyl-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate(1-)	3-[(3-{[6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl]oxy}decanoyl)oxy]decanoate	InChI=1S/C32H58O13/c1-5-7-9-11-13-15-21(17-23(33)34)43-24(35)18-22(16-14-12-10-8-6-2)44-32-30(28(39)26(37)20(4)42-32)45-31-29(40)27(38)25(36)19(3)41-31/h19-22,25-32,36-40H,5-18H2,1-4H3,(H,33,34)/p-1/t19-,20-,21?,22?,25-,26-,27+,28+,29+,30+,31-,32-/m0/s1	C32H57O13	RHAMNOLIPID R-1	649.78720	FCBUKWWQSZQDDI-SESCQDRSSA-M		chebi:35757		formula	C32H57O13
chebi:86767				lignin cw compound-2077		C33H34O12	CC(=O)OC1=CC=C(C=C1)/C=C/C(=O)OC[C@H]([C@H](C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC3=CC=CC=C3OC	InChI=1S/C33H34O12/c1-20(34)42-25-14-11-23(12-15-25)13-16-31(37)41-19-30(45-27-10-8-7-9-26(27)38-4)32(43-21(2)35)24-17-28(39-5)33(44-22(3)36)29(18-24)40-6/h7-18,30,32H,19H2,1-6H3/b16-13+/t30-,32+/m1/s1	FMHISWQEKPRXJA-URGABMBKSA-N	622.205026528				formula	C33H34O12
chebi:85174				prostaglandin D2 ethanolamide		prostamide D(2)	PGD(2) 1-ethanolamide	prostamide D2	KEYDJKSQFDUAGF-YIRKRNQHSA-N	CCCCC[C@H](O)\\C=C\\[C@@H]1[C@@H](C\\C=C/CCCC(=O)NCCO)[C@@H](O)CC1=O	InChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-20,24-26H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4-,13-12+/t17-,18+,19+,20-/m0/s1	prostaglandin D2-ethanolamide	PMD2	N-(9S,15S-dihydroxy-11-oxo-5Z,13E-prostadienoyl)-ethanolamine	PGD2-ethanolamide	(5Z,13E,15S)-9alpha,15-dihydroxy-N-(2-hydroxyethyl)-11-oxoprosta-5,13-dien-1-amide	prostaglandin D2-EA	PGD2 EA	PGD2 ethanolamide	C22H37NO5	395.53290		chebi:29347	chebi:52640		hmdb	HMDB13629;	;reaxys	10126777;	;pmid	15047184	15794945	16099783	14729864;	;formula	C22H37NO5;	;lipid_maps_instance	LMFA03010152
chebi:85057				2-methylhexadecanoic acid		AXPAUZGVNGEWJD-UHFFFAOYSA-N	C17H34O2	2-methylhexadecanoic acid	270.45070	alpha-methylhexadecanoic acid	2-Methylpalmitic acid	2-methyl-hexadecanoic acid	CCCCCCCCCCCCCCC(C)C(O)=O	alpha-methylpalmitic acid	InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)		chebi:15904	chebi:39417	chebi:62499		cas	27147-71-3;	;reaxys	1782974;	;formula	C17H34O2;	;lipid_maps_instance	LMFA01020092
chebi:15907		chebi:26077	chebi:8161		phosphoramidic acid		phosphoramidic acid	[P(NH2)O(OH)2]	97.01046	InChI=1S/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)	H2NH2PO3	Amidophosphoric acid	PTMHPRAIXMAOOB-UHFFFAOYSA-N	H4NO3P	Phosphoramide	amidodihydroxidooxidophosphorus	Phosphoramidic acid	NP(O)(O)=O				cas	2817-45-0;	;kegg	C02306;	;formula	H4NO3P
chebi:97417				1-(2,5-difluorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H30F2N4O4	KJNJKXAQFIYZGQ-DOQJBMMISA-N	476.517	InChI=1S/C24H30F2N4O4/c1-14-11-27-15(2)13-34-21-8-6-17(10-18(21)23(31)30(3)12-22(14)33-4)28-24(32)29-20-9-16(25)5-7-19(20)26/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15-,22-/m1/s1	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-8796;	;formula	C24H30F2N4O4
chebi:96455				(2S,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(2-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C28H36N4O4/c1-20-16-32(21(2)19-33)27(34)24-14-22(9-12-28(35)10-5-6-11-28)15-30-26(24)36-25(20)18-31(3)17-23-8-4-7-13-29-23/h4,7-8,13-15,20-21,25,33,35H,5-6,10-11,16-19H2,1-3H3/t20-,21+,25+/m0/s1	C28H36N4O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO	492.611	UQYDBQHFUBHFMT-BPYKYCOYSA-N				lincs	LSM-7834;	;formula	C28H36N4O4
chebi:32513				L-histidinium(1+)		L-histidine monocation	L-histidinium(1+)	C6H10N3O2	InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C([O-])=O	(2S)-2-ammonio-3-(1H-imidazol-3-ium-4-yl)propanoate	HNDVDQJCIGZPNO-YFKPBYRVSA-O	156.16262	L-histidinium		chebi:32531		gmelin	1245285;	;formula	C6H10N3O2
chebi:53750				vinorelbine D-tartrate		InChI=1S/C45H54N4O8.2C4H6O6/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7;2*5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t28-,37-,38+,39+,42+,43+,44-,45+;2*1-,2-/m000/s1	Vinorelbine Ditartarate	methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-acetoxy-15-[(6R,8S)-4-ethyl-8-(methoxycarbonyl)-1,3,6,7,8,9-hexahydro-2,6-methanoazecino[4,3-b]indol-8-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate (2S,3S)-2,3-dihydroxybutanedioate	CILBMBUYJCWATM-HGBQGYOLSA-N	1079.10590	Vinorelbine Ditartrate	O[C@@H]([C@H](O)C(O)=O)C(O)=O.O[C@@H]([C@H](O)C(O)=O)C(O)=O.[H][C@]12CN(CC(CC)=C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@]1([H])[C@@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@]34[H])C(=O)OC	C53H66N4O20	Vinorelbine Bitartrate	Vinorelbine Tartrate				beilstein	9183997;	;drugbank	DB00361;	;formula	C53H66N4O20
chebi:128289				2-cyclopropyl-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(3-pyridinylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		C26H30N4O3	446.542	InChI=1S/C26H30N4O3/c1-33-19-6-7-20-21(10-19)28-25-22(13-31)30(23(32)9-17-4-5-17)16-26(24(20)25)14-29(15-26)12-18-3-2-8-27-11-18/h2-3,6-8,10-11,17,22,28,31H,4-5,9,12-16H2,1H3/t22-/m1/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)CC5=CN=CC=C5)C(=O)CC6CC6)CO	XIJULWMAQMNBMA-JOCHJYFZSA-N				lincs	LSM-39844;	;formula	C26H30N4O3
chebi:67541				Verrucamide A		InChI=1S/C68H114N14O18/c1-22-38(11)53-68(100)79(18)46(33-84)63(95)80(19)54(39(12)23-2)60(92)71-44(32-83)58(90)74-51(36(7)8)65(97)78(17)45(29-43-27-25-24-26-28-43)59(91)70-31-47(87)72-49(34(3)4)66(98)81(20)55(41(14)85)62(94)76-52(37(9)10)67(99)82(21)56(42(15)86)61(93)75-50(35(5)6)64(96)77(16)40(13)57(89)69-30-48(88)73-53/h24-28,34-42,44-46,49-56,83-86H,22-23,29-33H2,1-21H3,(H,69,89)(H,70,91)(H,71,92)(H,72,87)(H,73,88)(H,74,90)(H,75,93)(H,76,94)/t38-,39-,40+,41+,42+,44-,45+,46-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1	1415.71580	BUPUBRBSFXCQCS-QJTAIPIESA-N	CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](C)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CO)N(C)C1=O)C(C)C)C(C)C)C(C)C)C(C)C	C68H114N14O18		chebi:16670		pmid	21539317;	;formula	C68H114N14O18
chebi:89562				PC(18:3(6Z,9Z,12Z)/20:0)		1-gamma-Linolenoyl-2-arachidonyl-sn-glycero-3-phosphocholine	Lecithin	GPCho(18:3n6/20:0)	Phosphatidylcholine(18:3/20:0)	Phosphatidylcholine(18:3w6/20:0)	ZVIYLLGWTBXCIL-VNXCBJMSSA-N	PC(18:3/20:0)	InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h15,17,21,24,28,30,44H,6-14,16,18-20,22-23,25-27,29,31-43H2,1-5H3/b17-15-,24-21-,30-28-/t44-/m1/s1	Phosphatidylcholine(38:3)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(18:3w6/20:0)	812.152	C46H86NO8P	1-g-Linolenoyl-2-arachidonyl-sn-glycero-3-phosphocholine	PC aa C38:3	(2-{[(2R)-2-(icosanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(18:3w6/20:0)	PC(18:3n6/20:0)	Phosphatidylcholine(18:3n6/20:0)	GPCho(18:3/20:0)	GPCho(38:3)	PC(38:3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08175;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H86NO8P;	;pmid	24023812
chebi:121525				6-[mercapto(1-piperidinyl)methylidene]-1-cyclohexa-2,4-dienone		C12H15NOS	InChI=1S/C12H15NOS/c14-11-7-3-2-6-10(11)12(15)13-8-4-1-5-9-13/h2-3,6-7,15H,1,4-5,8-9H2	C1CCN(CC1)C(=C2C=CC=CC2=O)S	221.320	RDMGKIMFIWREPD-UHFFFAOYSA-N				lincs	LSM-32968;	;formula	C12H15NOS
chebi:72655				7,2'-dihydroxy-4'-methoxyisoflavan quinonemethide		KCTKXFBGHRYYHF-NSHDSACASA-N	270.28000	C16H14O4	(3R)-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-7H-chromen-7-one	7,2'-dihydroxy-4'-methoxy-isoflavanol-quinonemethide-intermediate	InChI=1S/C16H14O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-8,11,18H,9H2,1H3/t11-/m0/s1	COc1ccc([C@@H]2COC3=CC(=O)C=CC3=C2)c(O)c1		chebi:35618		formula	C16H14O4
chebi:89799				DG(20:3(8Z,11Z,14Z)/18:3(6Z,9Z,12Z)/0:0)		1-Homo-g-linolenoyl-2-g-linolenoyl-sn-glycerol	DAG(20:3/18:3)	Diacylglycerol(20:3n6/18:3n6)	QSNBGBREAHXQGK-OELWGVPWSA-N	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26,28,39,42H,3-10,15-16,20,24-25,27,29-38H2,1-2H3/b13-11-,14-12-,19-17-,21-18-,23-22-,28-26-/t39-/m0/s1	C41H68O5	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	Diacylglycerol	Diglyceride	DAG(20:3w6/18:3w6)	(2S)-3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	DG(20:3n6/18:3n6)	DAG(20:3n6/18:3n6)	DG(20:3w6/18:3w6)	Diacylglycerol(20:3/18:3)	Diacylglycerol(20:3w6/18:3w6)	DG(38:6)	Diacylglycerol(38:6)	DG(20:3/18:3)	1-Homo-gamma-linolenoyl-2-gamma-linolenoyl-sn-glycerol	640.977	DAG(38:6)		chebi:18035		hmdb	HMDB07481;	;pmid	20671299;	;formula	C41H68O5
chebi:57474				(R)-S-lactoylglutathionate(1-)		378.37800	VDYDCVUWILIYQF-CSMHCCOUSA-M	C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O	InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-1/t6-,7+,8+/m1/s1	C13H20N3O8S	(R)-S-lactoylglutathionate anion	S-[(2R)-2-hydroxypropanoyl]-gamma-L-glutamyl-L-cysteinylglycinate	(R)-S-lactoylglutathione		chebi:35693		metacyc	S-LACTOYL-GLUTATHIONE;	;formula	C13H20N3O8S
chebi:64908				(3E)-2-oxohex-3-enedioate		156.09300	QTHJXLFFFTVYJC-OWOJBTEDSA-L	C6H4O5	InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1+	[O-]C(=O)C\\C=C\\C(=O)C([O-])=O	(3E)-2-oxohex-3-enedioate		chebi:64928		metacyc	CPD-8742;	;reaxys	4310323;	;formula	C6H4O5;	;pmid	19717587
chebi:121310				N-(1,3-benzodioxol-5-yl)-2-(3-methyl-1-piperidinyl)-2-phenylacetamide		InChI=1S/C21H24N2O3/c1-15-6-5-11-23(13-15)20(16-7-3-2-4-8-16)21(24)22-17-9-10-18-19(12-17)26-14-25-18/h2-4,7-10,12,15,20H,5-6,11,13-14H2,1H3,(H,22,24)	CC1CCCN(C1)C(C2=CC=CC=C2)C(=O)NC3=CC4=C(C=C3)OCO4	C21H24N2O3	XEGOBYSRTDSXFT-UHFFFAOYSA-N	352.428		chebi:22475		lincs	LSM-32753;	;formula	C21H24N2O3
chebi:120003				5-amino-2-ethylsulfonyl-6-[(3-methoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one		C15H14N4O5S2	CCS(=O)(=O)C1=NN2C(=C(C(=O)N=C2S1)C=C3C=CC(=O)C(=C3)OC)N	InChI=1S/C15H14N4O5S2/c1-3-26(22,23)15-18-19-12(16)9(13(21)17-14(19)25-15)6-8-4-5-10(20)11(7-8)24-2/h4-7H,3,16H2,1-2H3	394.428	CXAMRMKVEKMFAI-UHFFFAOYSA-N				lincs	LSM-31446;	;formula	C15H14N4O5S2
chebi:58001				primary aliphatic ammonium ion		primary aliphatic ammonium cation	an aliphatic amine	31.05710	[NH3+]C[*]	CH5NR	primary aliphatic ammonium ions	primary aliphatic ammonium cations				formula	CH5NR
chebi:91006				2alpha-(3-hydroxypropyl)-1alpha,25-dihydroxy-19-norvitamin D3		C29H50O4	C1[C@]2([C@](/C(=C/C=C/3\\C[C@H]([C@H]([C@@H](C3)O)CCCO)O)/CC1)(CC[C@@]2([C@H](C)CCCC(C)(C)O)[H])[H])C	(5Z,7E)-(1R,2S,3R)-3-(hydroxypropyl)-19-nor-9,10-seco-5,7-cholestadien-1,3,25-triol	OETBDAZRINTQAP-SNUYCWBESA-N	(1R,2S,3R,5Z,7E,17betabeta)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-(3-hydroxypropyl)-9,10-secoestra-5,7-diene-1,3-diol	462.706	MART-10	InChI=1S/C29H50O4/c1-20(8-5-15-28(2,3)33)24-13-14-25-22(9-6-16-29(24,25)4)12-11-21-18-26(31)23(10-7-17-30)27(32)19-21/h11-12,20,23-27,30-33H,5-10,13-19H2,1-4H3/b21-11-,22-12+/t20-,23+,24-,25+,26-,27-,29-/m1/s1				pmid	25149065	23549173	24044969	23304196	26385607	25918960	24125734	22982757	26282787	23157238	21888924;	;formula	C29H50O4;	;reaxys	9533244
chebi:67806				Joro spider toxin-4		636.74350	NCCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O	(S)-N1-(5-((S)-5-Amino-2-((S)-2-amino-5-guanidinopentanamido)pentanamido)pentyl)-2-(2-(2,4-dihydroxyphenyl)acetamido)succinamide	JSTX-4	InChI=1S/C28H48N10O7/c29-10-4-7-20(38-25(43)19(30)6-5-13-36-28(32)33)26(44)34-11-2-1-3-12-35-27(45)21(16-23(31)41)37-24(42)14-17-8-9-18(39)15-22(17)40/h8-9,15,19-21,39-40H,1-7,10-14,16,29-30H2,(H2,31,41)(H,34,44)(H,35,45)(H,37,42)(H,38,43)(H4,32,33,36)/t19-,20-,21-/m0/s1	C28H48N10O7	CRZSEQMZZYKNLU-ACRUOGEOSA-N		chebi:16670		pmid	21188966;	;formula	C28H48N10O7
chebi:68606				rilpivirine		TMC 278	C22H18N6	InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+	4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile	YIBOMRUWOWDFLG-ONEGZZNKSA-N	366.41850	4-{[4-({4-[(E)-2-cyanovinyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile	TMC278	rilpivirine	Cc1cc(\\C=C\\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1		chebi:18379		wikipedia	Rilpivirine;	;pdbechem	T27;	;kegg	D09720;	;formula	C22H18N6;	;cas	500287-72-9;	;patent	WO2006035069	WO2009007441	WO2004069812	WO2006035068	WO2007082922	US2008280849	WO2004016581	WO2006035067	WO2007113254;	;reaxys	9952270;	;pmid	20160045	25017682	22209291	22878339	21763936	21763920	22842995	21997204	22293086	22955279	22921088	22729755	22067667	19548857	21308448	19249947	22567823	22570576	21860365	21902621	21373646	15771449	21763935	22504027	22519768	22664973	22555080	19678794	22343174	22257626	22406117	22951490	20438081	15771441	22024527	22096405	22356290	22430974	19328850	19048650
chebi:68681				UDP-N-acetyl-6-(alpha-D-galactose-1-phospho)-alpha-D-glucosamine		uridine 5'-(3-{2-acetamido-2-deoxy-6-O-[alpha-D-galactopyranosyloxy(hydroxy)phosphoryl]-alpha-D-glucopyranosyl} dihydrogen diphosphate)	PQKQKKAIMXCPIL-ABYJQTRASA-N	InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21-,22-/m1/s1	849.47420	C23H38N3O25P3	UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O		chebi:35262		kegg	C04739;	;pmid	6130977;	;formula	C23H38N3O25P3
chebi:39309				(1R)-cis-(alphaS)-cyfluthrin		C22H18Cl2FNO3	CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1ccc(F)c(Oc2ccccc2)c1	(S)-cyano(4-fluoro-3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate	434.28706	QQODLKZGRKWIFG-CVAIRZPRSA-N	InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18+,20-/m0/s1		chebi:50351		beilstein	8351885;	;formula	C22H18Cl2FNO3
chebi:30941				amicetose		Amicetose	(4S,5R)-4,5-dihydroxyhexanal	2,3,6-trideoxy-D-erythro-hexose	132.15770	C[C@@H](O)[C@@H](O)CCC=O	XXIHHRIZGBRENI-RITPCOANSA-N	C6H12O3	2,3,6-Trideoxy-D-erythro-hexose	InChI=1S/C6H12O3/c1-5(8)6(9)3-2-4-7/h4-6,8-9H,2-3H2,1H3/t5-,6+/m1/s1		chebi:50191		reaxys	5726766;	;formula	C6H12O3
chebi:16552		chebi:7279	chebi:12506	chebi:21714	chebi:5153		N-formyl-L-methionine		C6H11NO3S	InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1	(2S)-2-(formylamino)-4-(methylthio)butanoic acid	N-Formyl-L-methionine	N-formyl-L-methionine	(2S)-2-formamido-4-(methylsulfanyl)butanoic acid	N-formylmethionine	Formyl-methionine	177.22248	PYUSHNKNPOHWEZ-YFKPBYRVSA-N	[H]C(=O)N[C@@H](CCSC)C(O)=O		chebi:83813	chebi:50759		wikipedia	Formylmethionine;	;cas	4289-98-9;	;pdbechem	FME;	;kegg	C03145;	;hmdb	HMDB01015;	;formula	C6H11NO3S;	;beilstein	1725218;	;drugbank	DB04464;	;reaxys	1725218;	;pmid	22770225;	;metacyc	N-FORMYLMETHIONINE
chebi:117584				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)COC	C19H26N2O6	InChI=1S/C19H26N2O6/c1-21(2)18(24)8-12-7-14-13-6-11(20-17(23)10-25-3)4-5-15(13)27-19(14)16(9-22)26-12/h4-6,12,14,16,19,22H,7-10H2,1-3H3,(H,20,23)/t12-,14-,16-,19+/m1/s1	378.420	YUNRHRZDARIPJN-QNDNMDDASA-N				lincs	LSM-29033;	;formula	C19H26N2O6
chebi:73387				caldariellaquinone		caldariellaquinone	CSC1=C(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2sccc2C1=O	GHRWXPXOBGRSHG-UHFFFAOYSA-N	InChI=1S/C39H66O2S2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-37(41)39-35(26-27-43-39)36(40)38(34)42-8/h26-33H,9-25H2,1-8H3	6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-methylthiobenzo[b]thiophen-4,7-quinone	631.07000	C39H66O2S2	6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-(methylsulfanyl)-1-benzothiophene-4,7-dione		chebi:16385	chebi:25830		cas	63693-26-5;	;metacyc	CPD-9612;	;formula	C39H66O2S2;	;pmid	2512282	16021	23194730
chebi:97716				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]benzenesulfonamide		488.555	C24H28N2O7S	CJNJMLGGDUQPOS-LGCHTUQSSA-N	InChI=1S/C24H28N2O7S/c27-15-22-24-20(13-17(32-22)14-23(28)26-8-10-31-11-9-26)19-12-16(6-7-21(19)33-24)25-34(29,30)18-4-2-1-3-5-18/h1-7,12,17,20,22,24-25,27H,8-11,13-15H2/t17-,20-,22-,24+/m0/s1	C1COCCN1C(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5		chebi:35358		lincs	LSM-9095;	;formula	C24H28N2O7S
chebi:129276				LSM-40827		DCEGAELPEOMMPR-VJBWXMMDSA-N	365.513	CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@H]2CO)CC3=CN=CC=C3)CNC(C)C	InChI=1S/C23H31N3O/c1-4-6-18-8-10-20(11-9-18)23-21(14-25-17(2)3)26(22(23)16-27)15-19-7-5-12-24-13-19/h4-13,17,21-23,25,27H,14-16H2,1-3H3/t21-,22+,23+/m1/s1	C23H31N3O				lincs	LSM-40827;	;formula	C23H31N3O
chebi:91258				disodium hydrogenphosphate dihydrate		Phosphoric acid, disodium salt, dihydrate	KDQPSPMLNJTZAL-UHFFFAOYSA-L	sodium hydrogen orthophosphate dihydrate	disodium hydrogen phosphate dihydrate	sodium monohydrogen phosphate dihydrat	177.989	[Na+].[Na+].[O-]P(=O)(O)[O-].O.O	Disodium phosphate dihydrate	sodium hydrogen phosphate--water (1/2)	InChI=1S/2Na.H3O4P.2H2O/c;;1-5(2,3)4;;/h;;(H3,1,2,3,4);2*1H2/q2*+1;;;/p-2	H5Na2O6P	Sodium phosphate, dibasic, dihydrate				wikipedia	Disodium_phosphate;	;cas	10028-24-7;	;reaxys	13248338;	;formula	H5Na2O6P
chebi:97800				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenoxybenzenesulfonamide		553.672	InChI=1S/C29H35N3O6S/c1-20-17-30-21(2)19-37-27-16-22(10-15-26(27)29(33)32(3)18-28(20)36-4)31-39(34,35)25-13-11-24(12-14-25)38-23-8-6-5-7-9-23/h5-16,20-21,28,30-31H,17-19H2,1-4H3/t20-,21+,28-/m0/s1	NZYQBFQVYSNMPI-GTNJKRJXSA-N	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C	C29H35N3O6S		chebi:35618		lincs	LSM-9179;	;formula	C29H35N3O6S
chebi:52324				3-hydroxyicosanoyl-CoA		1078.04900	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyicosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	3-hydroxyeicosanoyl-CoA	3-hydroxy-C20-CoA	KNSVYMFEJLUJST-MJMSVFGZSA-N	3-hydroxyicosanoyl-coenzyme A	C41H74N7O18P3S	CCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t29?,30-,34-,35-,36+,40-/m1/s1	3-hydroxyeicosanoyl-coenzyme A		chebi:20060	chebi:33184		formula	C41H74N7O18P3S
chebi:105161				N-[2-[(5-methoxy-6-oxo-1-cyclohexa-2,4-dienylidene)methylhydrazo]-2-oxoethyl]-2-furancarboxamide		InChI=1S/C15H15N3O5/c1-22-11-5-2-4-10(14(11)20)8-17-18-13(19)9-16-15(21)12-6-3-7-23-12/h2-8,17H,9H2,1H3,(H,16,21)(H,18,19)	317.297	COC1=CC=CC(=CNNC(=O)CNC(=O)C2=CC=CO2)C1=O	C15H15N3O5	IQZTZVUPTDYXCB-UHFFFAOYSA-N		chebi:51569		lincs	LSM-16524;	;formula	C15H15N3O5
chebi:57372				caffeoyl-CoA(4-)		QHRGJMIMHCLHRG-FUEUKBNZSA-J	caffeoyl-CoA	925.64500	InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/t19-,23-,24-,25+,29-/m1/s1	[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)c1ccc(O)c(O)c1	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3,4-dihydroxyphenylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	C30H38N7O19P3S		chebi:58342		formula	C30H38N7O19P3S
chebi:31735				Isoxsuprine hydrochloride		Isoxsuprine hydrochloride	C18H23NO3.HCl				cas	579-56-6;	;kegg	D01748;	;formula	C18H23NO3.HCl
chebi:18173		chebi:20634	chebi:2133		1D-5-O-methyl-chiro-inositol		DSCFFEYYQKSRSV-NYLBLOMBSA-N	1D-(1,2,4/3,5,6)-5-O-methylcyclohexanehexol	1D-5-O-methyl-chiro-inositol	Sennitol	1D-2-O-methyl-chiro-inositol	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7-/m1/s1	Matezitol	C7H14O6	CO[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	194.18246	(1S,2R,3R,4R,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol		chebi:61362		hmdb	HMDB34219;	;knapsack	C00001168;	;reaxys	4291950;	;formula	C7H14O6
chebi:127717				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		628.802	C37H48N4O5	InChI=1S/C37H48N4O5/c1-27-23-41(28(2)26-42)37(44)22-32-21-33(38-36(43)15-16-40-17-19-45-20-18-40)13-14-34(32)46-35(27)25-39(3)24-29-9-11-31(12-10-29)30-7-5-4-6-8-30/h4-14,21,27-28,35,42H,15-20,22-26H2,1-3H3,(H,38,43)/t27-,28+,35+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO	YQEYOYLPOAGOMK-BNLPXROOSA-N				lincs	LSM-39274;	;formula	C37H48N4O5
chebi:32590				barium sulfide		InChI=1S/Ba.S/q+2;-2	BaS	[S--].[Ba++]	CJDPJFRMHVXWPT-UHFFFAOYSA-N	[BaS]	barium sulfide	barium sulphide	169.39300	Bariumsulfid				cas	21109-95-5;	;gmelin	13627;	;molbase	596;	;formula	BaS
chebi:41099				4-[2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoic acid		4-[2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzoate	[H]c1c([H])c(c([H])c([H])c1C([O-])=O)C1(OC([H])([H])C([H])([H])O1)c1c([H])c([H])c2c(c1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H]	379.46878	InChI=1S/C24H28O4/c1-22(2)11-12-23(3,4)20-15-18(9-10-19(20)22)24(27-13-14-28-24)17-7-5-16(6-8-17)21(25)26/h5-10,15H,11-14H2,1-4H3,(H,25,26)/p-1	C24H27O4	4-[2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-[1,3]DIOXOLAN-2-YL]-BENZOIC ACID	ZZUKALQMHNSWTK-UHFFFAOYSA-M				pdbechem	BM6;	;formula	C24H27O4
chebi:129149				(6S,7S,8R)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5	CJSRFBOGAUFXII-ALTZYDRJSA-N	C29H27N3O4	481.543	InChI=1S/C29H27N3O4/c1-36-24-6-2-4-21(14-24)8-7-20-9-11-23(12-10-20)29-25-17-31(18-28(35)32(25)26(29)19-33)27(34)15-22-5-3-13-30-16-22/h2-6,9-14,16,25-26,29,33H,15,17-19H2,1H3/t25-,26+,29+/m1/s1				lincs	LSM-40700;	;formula	C29H27N3O4
chebi:67755				(-)-duryne B		C32H52O2	468.75410	O[C@H](\\C=C\\CCCCCCCCCCC\\C=C/CCCCCCCCC\\C=C\\[C@@H](O)C#C)C#C	InChI=1S/C32H52O2/c1-3-31(33)29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34)4-2/h1-2,5,7,27-34H,6,8-26H2/b7-5-,29-27+,30-28+/t31-,32-/m0/s1	(3R,4E,15Z,28E,30R)-dotriaconta-4,15,28-triene-1,31-diyne-3,30-diol	ZEWIWYQCBPUQNR-JIHXWXSTSA-N		chebi:73477	chebi:59831	chebi:35681		pmid	21534590;	;formula	C32H52O2;	;reaxys	21556540
chebi:82499				Naphtho[2,3-e]pyrene		Dibenzo[de,qr]naphthacene	SRCZXQXKBVWAFC-UHFFFAOYSA-N	C24H14	302.36800	c1ccc2cc3c4cccc5ccc6cccc(c3cc2c1)c6c45	InChI=1S/C24H14/c1-2-6-18-14-22-20-10-4-8-16-12-11-15-7-3-9-19(23(15)24(16)20)21(22)13-17(18)5-1/h1-14H				cas	193-09-9;	;kegg	C19467;	;formula	C24H14
chebi:94668				6,7-dimethyl-2-phenylquinoxaline		234.296	InChI=1S/C16H14N2/c1-11-8-14-15(9-12(11)2)18-16(10-17-14)13-6-4-3-5-7-13/h3-10H,1-2H3	C16H14N2	CC1=CC2=NC=C(N=C2C=C1C)C3=CC=CC=C3	FQNCLVJEQCJWSU-UHFFFAOYSA-N				lincs	LSM-5680;	;formula	C16H14N2
chebi:26689				singlet dioxygen		O=O	InChI=1S/O2/c1-2	O2	MYMOFIZGZYHOMD-UHFFFAOYSA-N	singlet molecular oxygen	(1)O2	31.99880		chebi:15379		wikipedia	Singlet_oxygen;	;gmelin	491;	;pmid	21735018	21883246	18264592;	;formula	O2;	;reaxys	16514885	3587218
chebi:102961				2-[(2R,4aS,12aR)-5-methyl-6-oxo-8-[[oxo-[(phenylmethyl)amino]methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N,N-dimethylacetamide		IOGMTQBPALZMTJ-NWSQWKLXSA-N	InChI=1S/C26H32N4O5/c1-29(2)24(31)14-19-10-11-21-23(35-19)16-34-22-12-9-18(13-20(22)25(32)30(21)3)28-26(33)27-15-17-7-5-4-6-8-17/h4-9,12-13,19,21,23H,10-11,14-16H2,1-3H3,(H2,27,28,33)/t19-,21+,23+/m1/s1	480.557	C26H32N4O5	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NCC4=CC=CC=C4)CC(=O)N(C)C		chebi:35618		lincs	LSM-14307;	;formula	C26H32N4O5
chebi:40148				1-(3-amino-1,2-benzoxazol-5-yl)-6-(2'-\{[(3R)-3-hydroxypyrrolidin-1-yl]methyl\}biphenyl-4-yl)-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one		588.57993	1-(3-amino-1,2-benzisoxazol-5-yl)-6-(2'-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}biphenyl-4-yl)-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one	C31H27F3N6O3	[H]O[C@@]1([H])C([H])([H])N(C([H])([H])c2c([H])c([H])c([H])c([H])c2-c2c([H])c([H])c(c([H])c2[H])N2C(=O)c3c(c(nn3-c3c([H])c([H])c4onc(N([H])[H])c4c3[H])C(F)(F)F)C([H])([H])C2([H])[H])C([H])([H])C1([H])[H]	InChI=1S/C31H27F3N6O3/c32-31(33,34)28-24-12-14-39(30(42)27(24)40(36-28)21-9-10-26-25(15-21)29(35)37-43-26)20-7-5-18(6-8-20)23-4-2-1-3-19(23)16-38-13-11-22(41)17-38/h1-10,15,22,41H,11-14,16-17H2,(H2,35,37)/t22-/m1/s1	1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-6-(2'-{[(3R)-3-HYDROXYPYRROLIDIN-1-YL]METHYL}BIPHENYL-4-YL)-3-(TRIFLUOROMETHYL)-1,4,5,6-TETRAHYDRO-7H-PYRAZOLO[3,4-C]PYRIDIN-7-ONE	DFRIQJHMGZBFOM-JOCHJYFZSA-N				pdbechem	5QC;	;formula	C31H27F3N6O3
chebi:102020				(2S,3S,4R)-1-ethylsulfonyl-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		UCQARJGLVBPITC-HKBOAZHASA-N	398.452	InChI=1S/C21H19FN2O3S/c1-2-28(26,27)24-19(13-23)21(20(24)14-25)17-11-8-15(9-12-17)7-10-16-5-3-4-6-18(16)22/h3-6,8-9,11-12,19-21,25H,2,14H2,1H3/t19-,20+,21+/m1/s1	CCS(=O)(=O)N1[C@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C#CC3=CC=CC=C3F)CO	C21H19FN2O3S				lincs	LSM-13381;	;formula	C21H19FN2O3S
chebi:16567		chebi:13841	chebi:22575		anthranilate		anthranilate	C7H6NO2	InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/p-1	136.12808	2-aminobenzoate	Nc1ccccc1C([O-])=O	RWZYAGGXGHYGMB-UHFFFAOYSA-M		chebi:22494		um-bbd_compid	c0345;	;kegg	C00108;	;hmdb	HMDB01123;	;formula	C7H6NO2;	;gmelin	131077;	;beilstein	3904977;	;metacyc	ANTHRANILATE;	;reaxys	3904977
chebi:79123				(2E)-11-hydroxyundec-2-enoic acid		200.27470	InChI=1S/C11H20O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h7,9,12H,1-6,8,10H2,(H,13,14)/b9-7+	C11H20O3	UHMWYQAZYGDJGM-VQHVLOKHSA-N	OCCCCCCCC\\C=C\\C(O)=O	(2E)-11-hydroxyundec-2-enoic acid		chebi:59202	chebi:79020	chebi:59554	chebi:10615	chebi:131869		reaxys	1906973;	;formula	C11H20O3
chebi:118837				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-1,3-benzodioxole-5-carboxamide		COC1=CC=C(C=C1)CNC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	InChI=1S/C24H26N2O7/c1-30-17-5-2-15(3-6-17)12-25-23(28)11-18-7-8-19(22(13-27)33-18)26-24(29)16-4-9-20-21(10-16)32-14-31-20/h2-10,18-19,22,27H,11-14H2,1H3,(H,25,28)(H,26,29)/t18-,19-,22-/m0/s1	C24H26N2O7	SJKHPSVPSLXDSV-IPJJNNNSSA-N	454.473				lincs	LSM-30286;	;formula	C24H26N2O7
chebi:124481				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-tetrazolyl)acetamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	ZUTXQYKEBFWUPI-ZYLNGJIFSA-N	527.660	C27H41N7O4	InChI=1S/C27H41N7O4/c1-19-13-34(20(2)17-35)27(37)12-22-11-23(29-26(36)16-33-18-28-30-31-33)9-10-24(22)38-25(19)15-32(3)14-21-7-5-4-6-8-21/h9-11,18-21,25,35H,4-8,12-17H2,1-3H3,(H,29,36)/t19-,20-,25+/m0/s1				lincs	LSM-35923;	;formula	C27H41N7O4
chebi:15396		chebi:10758	chebi:18442	chebi:16	chebi:41334		(R)-camphor		(+)-bornan-2-one	DSSYKIVIOFKYAU-XCBNKYQSSA-N	D-Camphor	152.23344	(R)-camphor	C10H16O	Camphor(D)	(+)-Camphor	(R)-(+)-camphor	(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one	(1R,4R)-camphor	CAMPHOR	(1R)-(+)-camphor	CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2	InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1		chebi:36773		um-bbd_compid	c0407;	;pdbechem	CAM;	;kegg	C00808	D06392;	;formula	C10H16O;	;beilstein	2042745;	;metacyc	CPD-862;	;knapsack	C00000819;	;pmid	24288289	12231778;	;cas	464-49-3	76-22-2;	;hmdb	HMDB59838;	;gmelin	83276;	;reaxys	2042745
chebi:93894				1-(4,5-dimethyl-2-thiazolyl)-5-(2-furanyl)-4-[(7-methoxy-2-benzofuranyl)-oxomethyl]pyrrolidine-2,3-dione		C23H18N2O6S	ZOUHRSKPYLZWFE-UHFFFAOYSA-N	CC1=C(SC(=N1)N2C(C(C(=O)C2=O)C(=O)C3=CC4=C(O3)C(=CC=C4)OC)C5=CC=CO5)C	450.466	InChI=1S/C23H18N2O6S/c1-11-12(2)32-23(24-11)25-18(14-8-5-9-30-14)17(20(27)22(25)28)19(26)16-10-13-6-4-7-15(29-3)21(13)31-16/h4-10,17-18H,1-3H3				lincs	LSM-4470;	;formula	C23H18N2O6S
chebi:66680				marsupsin		IQTGAKWQIFFPQX-UHFFFAOYSA-N	carpusin	C16H14O6	(-)-2,6-dihydroxy-2-((4-hydroxyphenyl)methyl)-4-methoxy-3(2H)-benzofuranone	302.27880	COc1cc(O)cc2OC(O)(Cc3ccc(O)cc3)C(=O)c12	InChI=1S/C16H14O6/c1-21-12-6-11(18)7-13-14(12)15(19)16(20,22-13)8-9-2-4-10(17)5-3-9/h2-7,17-18,20H,8H2,1H3	2,6-dihydroxy-2-(4-hydroxybenzyl)-4-methoxy-1-benzofuran-3(2H)-one		chebi:35618		cas	83889-80-9;	;pmid	18446473	9214733	8377021;	;formula	C16H14O6;	;reaxys	5596528
chebi:73731				(11Z,14Z)-icosadienoic acid		CCCCC\\C=C/C\\C=C/CCCCCCCCCC(O)=O	(11Z,14Z)-eicosadienoic acid	(11Z,14Z)-Icosa-11,14-dienoic acid	XSXIVVZCUAHUJO-HZJYTTRNSA-N	InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/b7-6-,10-9-	11,14-Eicosadienoic acid	11,14-Icosadienoic acid	Eicosadienoic acid	308.49860	(11Z,14Z)-icosa-11,14-dienoic acid	C20H36O2	(11Z,14Z)-Eicosa-11,14-dienoic acid		chebi:72850		cas	5598-38-9;	;kegg	C16525;	;hmdb	HMDB05060;	;reaxys	1878109;	;formula	C20H36O2
chebi:80084				Antibiotic TA		CCCC1OC(=O)C(C)CC(C)CCCCC(=O)CCCC(CC)\\C=C\\C=C(COC)\\CCC(O)C(O)CC(O)CNC1=O	C35H61NO8	InChI=1S/C35H61NO8/c1-6-12-33-34(41)36-23-30(38)22-32(40)31(39)20-19-28(24-43-5)16-10-14-27(7-2)15-11-18-29(37)17-9-8-13-25(3)21-26(4)35(42)44-33/h10,14,16,25-27,30-33,38-40H,6-9,11-13,15,17-24H2,1-5H3,(H,36,41)/b14-10+,28-16-	VQWNGCSUNKJFLW-ACPVBGRSSA-N	623.86070		chebi:24995	chebi:25106		cas	60616-99-1;	;kegg	C15756;	;knapsack	C00018471;	;formula	C35H61NO8
chebi:98368				N-[(2S,4aR,12aS)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide		InChI=1S/C33H32F3N3O5/c1-39-27-12-11-25(17-30(40)37-24-14-20-4-2-3-5-21(20)15-24)44-29(27)18-43-28-13-10-23(16-26(28)32(39)42)38-31(41)19-6-8-22(9-7-19)33(34,35)36/h2-10,13,16,24-25,27,29H,11-12,14-15,17-18H2,1H3,(H,37,40)(H,38,41)/t25-,27+,29+/m0/s1	607.621	CCWJWXJNOLFYBD-BOSLPAGOSA-N	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)C(F)(F)F)CC(=O)NC5CC6=CC=CC=C6C5	C33H32F3N3O5				lincs	LSM-9747;	;formula	C33H32F3N3O5
chebi:75232				(8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoate		(8R)-hydroxy-(11R,12R)-epoxyeicosa-(5Z,9E,14Z)-trienoate	SGTUOBURCVMACZ-WHKAPZRYSA-M	C20H31O4	CCCCC\\C=C/C[C@H]1O[C@@H]1\\C=C\\[C@H](O)C\\C=C/CCCC([O-])=O	InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17-,18-,19-/m1/s1	(5Z,8R,9E)-8-hydroxy-10-{(2R,3R)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,9-dienoate	(5Z,8R,9E,11R,12R,14Z)-8-hydroxy-11,12-epoxyeicosa-5,9,14-trienoate	335.45770		chebi:57560	chebi:131871		pmid	12881489;	;formula	C20H31O4
chebi:5180				Fucofuroeckol B		Fucofuroeckol B	RGNBIKVVGUORSW-UHFFFAOYSA-N	C24H14O11	Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4cc5oc6cc(O)cc(O)c6c5c(O)c4Oc23)c1	InChI=1S/C24H14O11/c25-8-1-9(26)3-11(2-8)32-21-13(29)6-14(30)22-24(21)35-23-17(34-22)7-16-19(20(23)31)18-12(28)4-10(27)5-15(18)33-16/h1-7,25-31H	478.362				kegg	C10226;	;knapsack	C00002922;	;formula	C24H14O11
chebi:35754				tetracarboxylic acid anion		tetracarboxylic acid anions		chebi:29067		
chebi:63633				triptorelin		pGlu-His-Trp-Ser-Tyr-D-Trp-Leu-Arg-Pro-Gly-NH2	CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O	triptorelinum	VXKHXGOKWPXYNA-PGBVPBMZSA-N	triptoreline	(6-D-Tryptophan)luteinizing hormone-releasing hormone	InChI=1S/C64H82N18O13/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69)/t44-,45-,46-,47-,48+,49-,50-,51-,52-/m0/s1	triptorelina	triptorelin	5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-tryptophyl-L-leucyl-L-arginyl-L-prolylglycinamide	C64H82N18O13	(D-Trp6)-GnRH	Luteinizing hormone-releasing factor (pig), 6-D-tryptophan	1311.44870		chebi:25676		wikipedia	Triptorelin;	;kegg	D06247;	;formula	C64H82N18O13;	;cas	57773-63-4;	;patent	US2002111603	EP1354952;	;pmid	22231041	21771987	21600174	21693037	21040957;	;reaxys	9317315
chebi:127995				[(1S)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-(3-fluorophenyl)methanone		TZHJGUQDTJYVOJ-RUZDIDTESA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)C(=O)C5=CC(=CC=C5)F)CC6CC6)CO	InChI=1S/C29H34FN3O3/c1-31-24-15-22(36-2)8-9-23(24)26-27(31)25(17-34)33(16-19-6-7-19)18-29(26)10-12-32(13-11-29)28(35)20-4-3-5-21(30)14-20/h3-5,8-9,14-15,19,25,34H,6-7,10-13,16-18H2,1-2H3/t25-/m1/s1	C29H34FN3O3	491.598				lincs	LSM-39551;	;formula	C29H34FN3O3
chebi:62596				(2R)-2-[(1R)-1-hydroxy-16-\{(1R,2S)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl\}hexadecyl]hexacosanoic acid		InChI=1S/C84H166O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-32-38-44-50-56-62-68-74-81(84(87)88)83(86)76-70-64-58-52-46-40-34-37-43-49-55-61-67-73-80-77-79(80)72-66-60-54-48-42-36-31-28-29-33-39-45-51-57-63-69-75-82(85)78(3)71-65-59-53-47-41-35-30-21-19-17-15-13-11-9-7-5-2/h78-83,85-86H,4-77H2,1-3H3,(H,87,88)/t78-,79-,80+,81+,82-,83+/m0/s1	LQRWPROGZHUOSE-ZTRAQNFOSA-N	CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O	(2R)-2-[(1R)-1-hydroxy-16-{(1R,2S)-2-[(20S)-20-methyl-19-oxooctatriacontyl]cyclopropyl}hexadecyl]hexacosanoic acid	C84H166O4	1240.21440		chebi:62583		reaxys	19885803;	;formula	C84H166O4;	;pmid	20875402
chebi:115323				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzenesulfonamide		537.672	HSWIGQKLSXZYGZ-CZBREUMFSA-N	InChI=1S/C29H35N3O5S/c1-20-17-30-21(2)19-37-27-15-12-24(16-26(27)29(33)32(3)18-28(20)36-4)31-38(34,35)25-13-10-23(11-14-25)22-8-6-5-7-9-22/h5-16,20-21,28,30-31H,17-19H2,1-4H3/t20-,21-,28-/m0/s1	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C	C29H35N3O5S		chebi:24995		lincs	LSM-26780;	;formula	C29H35N3O5S
chebi:125011				3-[4-[(1S,5R)-3-[(2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile		InChI=1S/C26H25N3O/c1-30-25-8-3-2-6-22(25)15-29-16-23-26(24(17-29)28-23)20-11-9-19(10-12-20)21-7-4-5-18(13-21)14-27/h2-13,23-24,26,28H,15-17H2,1H3/t23-,24+,26?	QOVFPCHJGWGUIZ-MAOIWGCQSA-N	C26H25N3O	395.497	COC1=CC=CC=C1CN2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N		chebi:18379		lincs	LSM-36473;	;formula	C26H25N3O
chebi:119243				LSM-30692		HMXYYXXTDVGKHF-RLPNJSHFSA-N	C33H38N4O4	InChI=1S/C33H38N4O4/c1-22-18-37(23(2)20-38)32(39)31-30(27-16-10-11-17-28(27)36(31)4)26-15-9-8-12-24(26)21-41-29(22)19-35(3)33(40)34-25-13-6-5-7-14-25/h5-17,22-23,29,38H,18-21H2,1-4H3,(H,34,40)/t22-,23+,29-/m1/s1	554.680	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-30692;	;formula	C33H38N4O4
chebi:109417				4,5-dichloro-N-(2-pyridinyl)-3-dithiolimine		InChI=1S/C8H4Cl2N2S2/c9-6-7(10)13-14-8(6)12-5-3-1-2-4-11-5/h1-4H	C1=CC=NC(=C1)N=C2C(=C(SS2)Cl)Cl	263.169	RRGKLDYMLXTTEX-UHFFFAOYSA-N	C8H4Cl2N2S2				lincs	LSM-20815;	;formula	C8H4Cl2N2S2
chebi:88719				3-Methoxyphenylacetic acid		166.174	InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)	C(C(O)=O)C1=CC(=CC=C1)OC	2-(3-methoxyphenyl)acetic acid	LEGPZHPSIPPYIO-UHFFFAOYSA-N	(3-Methoxy-phenyl)-acetic acid	C9H10O3		chebi:25384		hmdb	HMDB59969;	;pmid	19812218;	;formula	C9H10O3
chebi:22210				aconitate(3-)		prop-1-ene-1,2,3-tricarboxylate	[O-]C(=O)CC(=CC([O-])=O)C([O-])=O	C6H3O6	171.08442	GTZCVFVGUGFEME-UHFFFAOYSA-K	InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3		chebi:27092		gmelin	364851;	;formula	C6H3O6
chebi:107145				2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]thio]acetic acid ethyl ester		IWVHKCRXQOTLCA-UHFFFAOYSA-N	CCOC(=O)CSC1=NC(=NS1)C2=CC=C(C=C2)OC	310.395	C13H14N2O3S2	InChI=1S/C13H14N2O3S2/c1-3-18-11(16)8-19-13-14-12(15-20-13)9-4-6-10(17-2)7-5-9/h4-7H,3,8H2,1-2H3		chebi:51683		lincs	LSM-18499;	;formula	C13H14N2O3S2
chebi:124448				N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		C28H38N6O5	IXPHPSYGEXXAJO-AXHZCLLHSA-N	538.640	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	InChI=1S/C28H38N6O5/c1-18-15-34(19(2)17-35)27(37)21-10-7-11-22(32-26(36)23-14-29-12-13-30-23)25(21)39-24(18)16-33(3)28(38)31-20-8-5-4-6-9-20/h7,10-14,18-20,24,35H,4-6,8-9,15-17H2,1-3H3,(H,31,38)(H,32,36)/t18-,19-,24+/m0/s1		chebi:37622		lincs	LSM-35890;	;formula	C28H38N6O5
chebi:74205				N-(2-hydroxytetracosanoyl)-4-hydroxy-15-methylhexadecasphinganine		CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]tetracosanamide	GCXRLQDFHIRLQD-JBIFUTELSA-N	C41H83NO5	670.10140	InChI=1S/C41H83NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-39(45)41(47)42-37(35-43)40(46)38(44)33-30-27-24-22-21-23-26-29-32-36(2)3/h36-40,43-46H,4-35H2,1-3H3,(H,42,47)/t37-,38+,39?,40-/m0/s1	N-(2-hydroxytetracosanoyl)-4-hydroxy-15-methylhexadecahydrosphingosine		chebi:71234		formula	C41H83NO5
chebi:8223				Pinolidoxin		CCCC1OC(=O)C(CC\\C=C\\C(O)C1O)OC(=O)\\C=C\\C=C\\C	C18H26O6	InChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3/b5-3+,10-7+,12-6+	338.396	Pinolidoxin	TXPRZPDVUZCNLB-YECGNMMBSA-N				cas	152985-39-2;	;kegg	C08503;	;knapsack	C00001319;	;formula	C18H26O6
chebi:100882				(2S,3S,4S)-4-(hydroxymethyl)-1-[1-oxo-3-(1-piperidinyl)propyl]-3-phenyl-2-azetidinecarbonitrile		C1CCN(CC1)CCC(=O)N2[C@@H]([C@H]([C@H]2C#N)C3=CC=CC=C3)CO	InChI=1S/C19H25N3O2/c20-13-16-19(15-7-3-1-4-8-15)17(14-23)22(16)18(24)9-12-21-10-5-2-6-11-21/h1,3-4,7-8,16-17,19,23H,2,5-6,9-12,14H2/t16-,17-,19+/m1/s1	C19H25N3O2	DNWBFORDJWKZCR-LMMKCTJWSA-N	327.421				lincs	LSM-12256;	;formula	C19H25N3O2
chebi:130645				[(2S,3S)-1-(4-oxanylmethyl)-3-phenyl-6-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol		C22H29N3O2S	C1COCCC1CN2[C@@H]([C@@H](C23CN(C3)CC4=NC=CS4)C5=CC=CC=C5)CO	InChI=1S/C22H29N3O2S/c26-14-19-21(18-4-2-1-3-5-18)22(25(19)12-17-6-9-27-10-7-17)15-24(16-22)13-20-23-8-11-28-20/h1-5,8,11,17,19,21,26H,6-7,9-10,12-16H2/t19-,21+/m1/s1	399.551	CLNVEMGQHOOMFT-CTNGQTDRSA-N				lincs	LSM-42194;	;formula	C22H29N3O2S
chebi:125186				N-(2-hydroxyphenyl)-N'-[(1-methyl-3-indolyl)methylideneamino]octanediamide		420.505	C24H28N4O3	HRFSGUYFPRSXOX-UHFFFAOYSA-N	InChI=1S/C24H28N4O3/c1-28-17-18(19-10-6-8-12-21(19)28)16-25-27-24(31)15-5-3-2-4-14-23(30)26-20-11-7-9-13-22(20)29/h6-13,16-17,29H,2-5,14-15H2,1H3,(H,26,30)(H,27,31)	CN1C=C(C2=CC=CC=C21)C=NNC(=O)CCCCCCC(=O)NC3=CC=CC=C3O				lincs	LSM-36652;	;formula	C24H28N4O3
chebi:85158				N-feruloylserotonin		Moschamine	352.38380	WGHKJYWENWLOMY-XVNBXDOJSA-N	InChI=1S/C20H20N2O4/c1-26-19-10-13(2-6-18(19)24)3-7-20(25)21-9-8-14-12-22-17-5-4-15(23)11-16(14)17/h2-7,10-12,22-24H,8-9H2,1H3,(H,21,25)/b7-3+	C20H20N2O4	COc1cc(\\C=C\\C(=O)NCCc2c[nH]c3ccc(O)cc23)ccc1O	(2E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide		chebi:35618	chebi:23247		hmdb	HMDB32759;	;reaxys	443718;	;formula	C20H20N2O4;	;metacyc	CPD-8935
chebi:68294				inumakilactone B		InChI=1S/C18H18O7/c1-4-7-18-6(5-8(19)22-7)16(2)11-9(14(18)25-18)24-15(21)17(11,3)12(20)10-13(16)23-10/h4-5,7,9-14,20H,1H2,2-3H3/t7-,9+,10-,11-,12+,13-,14-,16-,17-,18-/m1/s1	C18H18O7	[H][C@]12O[C@@]1([H])[C@]1(C)C3=CC(=O)O[C@H](C=C)[C@]33O[C@@H]3[C@@]3([H])OC(=O)[C@@](C)([C@H]2O)[C@@]13[H]	VLRYBJQMQSJMHB-UNJPOVPCSA-N	(1aR,1bS,3aR,3bR,4R,4aR,5aS,5bS,9R,9aR)-9-ethenyl-4-hydroxy-3a,5b-dimethyl-1a,1b,3a,3b,4,4a,5a,5b-octahydro-3H,7H-oxireno[5,6][2]benzofuro[7,1-fg]oxireno[i]isochromene-3,7-dione	346.33130		chebi:32955	chebi:37581	chebi:18946	chebi:49193		reaxys	19894434;	;formula	C18H18O7;	;pmid	21306129
chebi:127959				4-[[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-10-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C35H38N4O6	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)CC5=CC=C(C=C5)C(=O)O)[C@H](C)CO	610.701	PVYYJUYRHZFQFU-LWPQGVMLSA-N	InChI=1S/C35H38N4O6/c1-22-18-39(23(2)21-40)33(41)28-11-7-13-30(37-35(44)36-29-12-6-9-25-8-4-5-10-27(25)29)32(28)45-31(22)20-38(3)19-24-14-16-26(17-15-24)34(42)43/h4-17,22-23,31,40H,18-21H2,1-3H3,(H,42,43)(H2,36,37,44)/t22-,23+,31-/m0/s1				lincs	LSM-39515;	;formula	C35H38N4O6
chebi:49812		chebi:49811	chebi:30690		osmium(3+)		osmium(3+)	Os(3+)	osmium(III) cation	190.23000	Os	osmium(3+) ion	[Os+3]	XQBKHDFIPARBOX-UHFFFAOYSA-N	InChI=1S/Os/q+3	OSMIUM ION				pdbechem	OS;	;gmelin	40118;	;formula	Os	190.23000
chebi:113840				(2S,3S)-8-(dimethylamino)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		349.468	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C)[C@@H](C)CO	InChI=1S/C19H31N3O3/c1-13-10-22(14(2)12-23)19(24)16-9-15(21(5)6)7-8-17(16)25-18(13)11-20(3)4/h7-9,13-14,18,23H,10-12H2,1-6H3/t13-,14-,18+/m0/s1	WTLSFXRNHZPOMH-SUNYJGFJSA-N	C19H31N3O3		chebi:23665		lincs	LSM-25272;	;formula	C19H31N3O3
chebi:114870				1-(3,5-dimethyl-1-piperidinyl)-2-[[2-(thiophen-2-ylmethyl)-4-quinazolinyl]thio]ethanone		411.586	SGORSFNEAJAJHL-UHFFFAOYSA-N	C22H25N3OS2	InChI=1S/C22H25N3OS2/c1-15-10-16(2)13-25(12-15)21(26)14-28-22-18-7-3-4-8-19(18)23-20(24-22)11-17-6-5-9-27-17/h3-9,15-16H,10-14H2,1-2H3	CC1CC(CN(C1)C(=O)CSC2=NC(=NC3=CC=CC=C32)CC4=CC=CS4)C				lincs	LSM-26332;	;formula	C22H25N3OS2
chebi:103490				1-[[(3R,9S,10R)-16-[[anilino(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		C33H49N5O6	InChI=1S/C33H49N5O6/c1-22(2)34-33(42)37(6)20-30-23(3)19-38(24(4)21-39)31(40)28-18-27(36-32(41)35-26-13-8-7-9-14-26)15-16-29(28)44-25(5)12-10-11-17-43-30/h7-9,13-16,18,22-25,30,39H,10-12,17,19-21H2,1-6H3,(H,34,42)(H2,35,36,41)/t23-,24+,25-,30-/m1/s1	611.773	YYAGCQUXHYGTOT-FJRSXGRASA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14834;	;formula	C33H49N5O6
chebi:32816		chebi:8685	chebi:45253	chebi:26466		pyruvic acid		LCTONWCANYUPML-UHFFFAOYSA-N	Pyroracemic acid	2-Oxopropanoic acid	PYRUVIC ACID	InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)	Acetylformic acid	CH3COCOOH	alpha-ketopropionic acid	2-ketopropionic acid	BTS	C3H4O3	2-Oxopropionsaeure	Pyruvic acid	acetylformic acid	2-Oxopropansaeure	2-oxopropanoic acid	acide pyruvique	alpha-Oxopropionsaeure	88.06206	Brenztraubensaeure	CC(=O)C(O)=O	pyruvic acid		chebi:35910		wikipedia	Pyruvic_acid;	;pdbechem	PYR;	;ecmdb	ECMDB00243;	;formula	C3H4O3;	;lipid_maps_instance	LMFA01060077;	;cas	127-17-3;	;metacyc	PYRUVATE;	;ymdb	YMDB00175;	;pmid	19260671	22150460	22735334	22770225	11762589	22233273;	;beilstein	506211;	;kegg	C00022;	;hmdb	HMDB00243;	;knapsack	C00001200;	;gmelin	101087;	;drugbank	DB00119;	;reaxys	506211
chebi:120654				1-(2-methoxyethyl)-7-thiophen-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione		371.336	C15H12F3N3O3S	COCCN1C2=C(C(=CC(=N2)C3=CC=CS3)C(F)(F)F)C(=O)NC1=O	InChI=1S/C15H12F3N3O3S/c1-24-5-4-21-12-11(13(22)20-14(21)23)8(15(16,17)18)7-9(19-12)10-3-2-6-25-10/h2-3,6-7H,4-5H2,1H3,(H,20,22,23)	WGZJEWUMLXCHFA-UHFFFAOYSA-N				lincs	LSM-32096;	;formula	C15H12F3N3O3S
chebi:128455				4-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(2-methoxyphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		C26H25N3O4S	475.561	InChI=1S/C26H25N3O4S/c1-33-24-4-2-3-5-25(24)34(31,32)29-13-12-20-23(16-30)28-22-11-10-19(14-21(22)26(20)29)18-8-6-17(15-27)7-9-18/h2-11,14,20,23,26,28,30H,12-13,16H2,1H3/t20-,23-,26-/m1/s1	COC1=CC=CC=C1S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CC=C(C=C5)C#N)N[C@@H]3CO	CNSZSOIIGAOJAV-ROSOWXQZSA-N				lincs	LSM-40010;	;formula	C26H25N3O4S
chebi:112037				2-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	KMNKNOWYKUKVAH-GUXCAODWSA-N	489.529	C23H34F3N3O5	InChI=1S/C23H34F3N3O5/c1-15-11-29(9-8-23(24,25)26)16(2)13-34-19-10-17(27-21(30)14-32-4)6-7-18(19)22(31)28(3)12-20(15)33-5/h6-7,10,15-16,20H,8-9,11-14H2,1-5H3,(H,27,30)/t15-,16+,20+/m1/s1		chebi:24995		lincs	LSM-23450;	;formula	C23H34F3N3O5
chebi:78392				(S)-benproperine(1+)		310.45260	InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3/p+1/t18-/m0/s1	1-[(2S)-1-(2-benzylphenoxy)propan-2-yl]piperidinium	C[C@@H](COc1ccccc1Cc1ccccc1)[NH+]1CCCCC1	JTUQXGZRVLWBCR-SFHVURJKSA-O	C21H28NO				formula	C21H28NO
chebi:118118				N-[(2R,3S,6S)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		MXCNPCNUBRZJFA-PVAVHDDUSA-N	InChI=1S/C19H23ClN2O4/c20-15-4-2-1-3-13(15)10-21-18(24)9-14-7-8-16(17(11-23)26-14)22-19(25)12-5-6-12/h1-4,7-8,12,14,16-17,23H,5-6,9-11H2,(H,21,24)(H,22,25)/t14-,16+,17+/m1/s1	C1CC1C(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC=CC=C3Cl	C19H23ClN2O4	378.851				lincs	LSM-29567;	;formula	C19H23ClN2O4
chebi:122153				4,5-dimethylcyclopenta[c]quinolizine-1,2-dicarboxylic acid dimethyl ester		C18H17NO4	InChI=1S/C18H17NO4/c1-10-11(2)14-7-5-6-8-19(14)16-12(10)9-13(17(20)22-3)15(16)18(21)23-4/h5-9H,1-4H3	CC1=C2C=CC=CN2C3=C(C(=CC3=C1C)C(=O)OC)C(=O)OC	311.333	WEBZFFLTBUZLOY-UHFFFAOYSA-N				lincs	LSM-33596;	;formula	C18H17NO4
chebi:8648				Putaminoxin		InChI=1S/C12H20O3/c1-2-5-11-8-3-6-10(13)7-4-9-12(14)15-11/h3,6,10-11,13H,2,4-5,7-9H2,1H3/b6-3+/t10-,11?/m1/s1	CCCC1C\\C=C\\[C@@H](O)CCCC(=O)O1	C12H20O3	212.286	SQAZDQDTNRHIGZ-QGXXYDBCSA-N	Putaminoxin				cas	172104-03-9;	;kegg	C08509;	;knapsack	C00001321;	;formula	C12H20O3
chebi:90204				lissamine fast red (acid form)		IJPUPVHRAZCFRI-UHFFFAOYSA-N	C18H16N4O8S2	C12=CC(=CC(=C1C(=C(C=C2)N)N=NC=3C=CC(=CC3S(O)(=O)=O)NC(=O)C)O)S(O)(=O)=O	InChI=1S/C18H16N4O8S2/c1-9(23)20-11-3-5-14(16(7-11)32(28,29)30)21-22-18-13(19)4-2-10-6-12(31(25,26)27)8-15(24)17(10)18/h2-8,24H,19H2,1H3,(H,20,23)(H,25,26,27)(H,28,29,30)	5-[(4-acetamido-2-sulfophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid	5-((4-Acetamido-2-sulphonatophenyl)azo)-6-amino-4-hydroxynaphthalene-2-sulphonic acid	480.475	Lissamine fast red free acid		chebi:22160	chebi:38210		cas	25317-34-4;	;formula	C18H16N4O8S2
chebi:116253				2-[(4-cyano-1-oxo-5H-pyrido[1,2-a]benzimidazol-3-yl)methylthio]propanoic acid		CC(C(=O)O)SCC1=CC(=O)N2C3=CC=CC=C3NC2=C1C#N	GULQCZYYKHCNEZ-UHFFFAOYSA-N	C16H13N3O3S	InChI=1S/C16H13N3O3S/c1-9(16(21)22)23-8-10-6-14(20)19-13-5-3-2-4-12(13)18-15(19)11(10)7-17/h2-6,9,18H,8H2,1H3,(H,21,22)	327.359				lincs	LSM-27708;	;formula	C16H13N3O3S
chebi:92485				N-(2-methoxyphenyl)-4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine		COC1=CC=CC=C1NC2=NC(=NC(=N2)N3CCOCC3)N4CCCC4	InChI=1S/C18H24N6O2/c1-25-15-7-3-2-6-14(15)19-16-20-17(23-8-4-5-9-23)22-18(21-16)24-10-12-26-13-11-24/h2-3,6-7H,4-5,8-13H2,1H3,(H,19,20,21,22)	C18H24N6O2	356.423	MOPFFGAMTVYGOC-UHFFFAOYSA-N		chebi:51683		lincs	LSM-2605;	;formula	C18H24N6O2
chebi:40492		chebi:40487	chebi:40386	chebi:40497		N-\{(1S,2S,3R,4S)-1-Benzyl-2,3-dihydroxy-4-[3-methyl-2-(3-methyl-3-pyridin-2-ylmethyl-ureido)-butyrylamino]-5-phenyl-pentyl\}-3-methyl-2-(3-methyl-3-pyridin-2-ylmethyl-ureido)-butyramide		N-{1-BENZYL-(2R,3R)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE	794.983	N-{1-BENZYL-(2R,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE	InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39-,40+/m0/s1	[H]O[C@@]([H])([C@@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)N(C([H])([H])[H])C([H])([H])c1nc([H])c([H])c([H])c1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)N(C([H])([H])[H])C([H])([H])c1nc([H])c([H])c([H])c1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	(2S)-N-[(1S,2R,3S,4S)-1-benzyl-2,3-dihydroxy-4-{[(2S)-3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanoyl]amino}-5-phenylpentyl]-3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanamide (non-preferred name)	(2S,2'S)-N,N'-[(2S,3S,4S,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanamide) (non-preferred name)	QPVWMQXBTCSLCB-BYAJYZPISA-N	C44H58N8O6	(2S,2'S)-N,N'-[(2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanamide) (non-preferred name)	N-{1-BENZYL-(2S,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE		chebi:51569		cas	134878-17-4;	;pdbechem	A76	A77	A79;	;kegg	C15660;	;formula	C44H58N8O6
chebi:80575				3-Hydroxymonoethylglycinexylidide		InChI=1S/C12H18N2O2/c1-4-13-7-11(16)14-12-8(2)5-6-10(15)9(12)3/h5-6,13,15H,4,7H2,1-3H3,(H,14,16)	C12H18N2O2	YITCMQBVWIHTTA-UHFFFAOYSA-N	222.28350	CCNCC(=O)Nc1c(C)ccc(O)c1C		chebi:22475		cas	34604-56-3;	;kegg	C16572;	;formula	C12H18N2O2
chebi:10561				gamma-Coniceine		C8H15N	125.212	PQSOVRNZJIENNW-UHFFFAOYSA-N	CCCC1=NCCCC1	InChI=1S/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3	gamma-Coniceine				cas	1604-01-9;	;kegg	C10138;	;knapsack	C00002030;	;formula	C8H15N
chebi:20642				5alpha-cholane		5alpha-cholane	[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC	QSHQKIURKJITMZ-VVVZRFTHSA-N	330.59028	C24H42	InChI=1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22+,23+,24-/m1/s1		chebi:35519		beilstein	2048471;	;formula	C24H42
chebi:128404				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		652.846	CEIZHSCRNFMPMR-GQQHPYRYSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	C35H48N4O6S	InChI=1S/C35H48N4O6S/c1-25-9-12-31(13-10-25)46(42,43)37-30-11-14-33-32(20-30)35(41)39(27(3)24-40)21-26(2)34(44-19-7-6-8-28(4)45-33)23-38(5)22-29-15-17-36-18-16-29/h9-18,20,26-28,34,37,40H,6-8,19,21-24H2,1-5H3/t26-,27-,28+,34+/m0/s1		chebi:24995		lincs	LSM-39959;	;formula	C35H48N4O6S
chebi:30065		chebi:26967	chebi:9554		thioglycolic acid		Merkaptoessigsaeure	2-thioglycolic acid	92.11796	CWERGRDVMFNCDR-UHFFFAOYSA-N	InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)	SULFANYLACETIC ACID	sulfanylacetic acid	2-mercaptoacetic acid	alpha-mercaptoacetic acid	Thioglykolsaeure	Thioglycolic acid	C2H4O2S	Mercaptoessigsaeure	OC(=O)CS	Mercaptoethanoic acid	Mercaptoacetic acid		chebi:33576		cas	68-11-1;	;pdbechem	MCR;	;kegg	C02086;	;formula	C2H4O2S;	;gmelin	101048;	;beilstein	506166
chebi:37073				2'-deoxyribonucleoside 5'-tetraphosphate		2'-deoxyribonucleoside 5'-tetraphosphates		chebi:37016		formula	
chebi:16347		chebi:13091	chebi:21256	chebi:6202		(R)-carnitine		(-)-L-Carnitine	(-)-Carnitine	Levocarnitine	161.19894	Carnitene	(3R)-3-hydroxy-4-(trimethylammonio)butanoate	(R)-Carnitine	Vitamin BT	InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1	L-Carnitine	C[N+](C)(C)C[C@H](O)CC([O-])=O	Carnitine	C7H15NO3	Carnicor	3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium hydroxide, inner salt	PHIQHXFUZVPYII-ZCFIWIBFSA-N	Carnitor	(R)-carnitine		chebi:17126		cas	541-15-1;	;pdbechem	152;	;kegg	C00318	D02176;	;hmdb	HMDB00062;	;formula	C7H15NO3;	;gmelin	1782973;	;beilstein	4292315	5732837;	;drugbank	DB00583;	;metacyc	CARNITINE
chebi:124547				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	490.574	WMAXTMTUHGJOAC-XFQAVAEZSA-N	InChI=1S/C23H30N4O6S/c1-15-12-27(16(2)14-28)23(30)19-11-18(25-22(29)17-7-9-24-10-8-17)5-6-20(19)33-21(15)13-26(3)34(4,31)32/h5-11,15-16,21,28H,12-14H2,1-4H3,(H,25,29)/t15-,16+,21+/m1/s1	C23H30N4O6S		chebi:25529		lincs	LSM-35989;	;formula	C23H30N4O6S
chebi:26984				threonic acid		(R*,S*)-2,3,4-trihydroxybutanoic acid	2,3,4-trihydroxy-(threo)-butanoic acid	rel-(2R,3S)-2,3,4-trihydroxybutanoic acid	C4H8O5	threonic acid		chebi:49060		beilstein	8036290	1722842;	;cas	3909-12-4;	;formula	C4H8O5
chebi:70986				reduced 6-(hydroxymethyl)-8-(1-D-ribityl)lumazine		330.29390	InChI=1S/C12H18N4O7/c17-3-5-1-16(2-6(19)9(21)7(20)4-18)10-8(13-5)11(22)15-12(23)14-10/h5-7,9,17-21H,1-4H2,(H,15,22,23)/t5?,6-,7+,9-/m0/s1	OC[C@@H](O)[C@@H](O)[C@@H](O)CN1CC(CO)N=C2C(=O)NC(=O)N=C12	C12H18N4O7	XWQSDJQJJYATRM-AUYINJEUSA-N	rRL-6-CH2OH	1-deoxy-1-[6-(hydroxymethyl)-2,4-dioxo-3,4,6,7-tetrahydropteridin-8(2H)-yl]-D-ribitol	reduced 6-(hydroxymethyl)-8-D-ribityllumazine				pmid	24108697	23051753;	;formula	C12H18N4O7
chebi:28760		chebi:27197	chebi:9867		undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-glutaminyl-meso-2-amino-6-(glycyl)5aminopimeloyl-D-alanyl-D-alanine		Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-(glycyl)5-D-alanyl-D-alanine	C105H172N14O32P2	undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutaminyl-meso-2,6-diaminopimeloyl-(glycyl)5-D-alanyl-D-alanine		chebi:27194		kegg	C05900;	;formula	C105H172N14O32P2
chebi:119533				3-cyclopentyl-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@@H]1CN(C)C(=O)NC4CCCC4)[C@@H](C)CO	C26H36N4O5S	516.655	InChI=1S/C26H36N4O5S/c1-18-15-30(19(2)17-31)36(33,34)25-11-10-20(21-7-6-12-27-14-21)13-23(25)35-24(18)16-29(3)26(32)28-22-8-4-5-9-22/h6-7,10-14,18-19,22,24,31H,4-5,8-9,15-17H2,1-3H3,(H,28,32)/t18-,19-,24+/m0/s1	AOAVRGNJVMAOBU-AXHZCLLHSA-N		chebi:35618		lincs	LSM-30980;	;formula	C26H36N4O5S
chebi:86258				uridine-5'-aldehyde		C9H10N2O6	uridine-5'-aldehyde	1-(beta-D-ribo-pentodialdo-1,4-furanosyl)pyrimidine-2,4(1H,3H)-dione	242.18550	5'-oxo-5'-deoxyuridine	FCMSQGXJQIDTCO-XVFCMESISA-N	O[C@@H]1[C@H](O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)C=O	5'-deoxy-5'-uridylaldehyde	InChI=1S/C9H10N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-4,6-8,14-15H,(H,10,13,16)/t4-,6-,7-,8-/m1/s1		chebi:26440		reaxys	669929;	;pmid	21216959;	;formula	C9H10N2O6;	;metacyc	CPD-15245
chebi:81797				cyflufenamid		Fc1ccc(c(\\C(NC(=O)Cc2ccccc2)=N\\OCC2CC2)c1F)C(F)(F)F	N-{(Z)-[(cyclopropylmethoxy)amino][2,3-difluoro-6-(trifluoromethyl)phenyl]methylene}-2-phenylacetamide	ACMXQHFNODYQAT-UHFFFAOYSA-N	(Z)-N-[alpha-(cyclopropylmethoxyimino)-2,3-difluoro-6-(trifluoromethyl)benzyl]-2-phenylacetamide	[N(Z)]-N-[[(cyclopropylmethoxy)amino][2,3-difluoro-6-(trifluoromethyl)phenyl]methylene]benzeneacetamide	412.35320	C20H17F5N2O2	InChI=1S/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,26,27,28)		chebi:36816	chebi:37622	chebi:38582		cas	180409-60-3;	;pesticides	cyflufenamid;	;kegg	C18516;	;pmid	18959256;	;formula	C20H17F5N2O2
chebi:91534				6-[(3-methoxyphenyl)methyl]-4-methyl-2-methylsulfinyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone		C18H17N3O3S2	InChI=1S/C18H17N3O3S2/c1-20-14-8-15(26(3)23)25-17(14)13-9-19-21(18(22)16(13)20)10-11-5-4-6-12(7-11)24-2/h4-9H,10H2,1-3H3	387.479	MORBXZMIXGYQDB-UHFFFAOYSA-N	CN1C2=C(C3=C1C(=O)N(N=C3)CC4=CC(=CC=C4)OC)SC(=C2)S(=O)C				lincs	LSM-1321;	;formula	C18H17N3O3S2
chebi:85559				trans-3,cis-5-dienoyl-CoA		trans-3,cis-5-dienoyl-coenzyme A	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C\\C=C/[*]	(3E,5Z)-dienoyl-CoA	C27H41N7O17P3SR	(3E,5Z)-dienoyl-coenzyme A		chebi:27700		formula	C27H41N7O17P3SR
chebi:34137				11H-14,15-EETA		14,15-Ep-11-HETrE	11H-14,15-EETA	(5Z,8Z,12E)-14,15-Epoxy-11-hydroxyeicosa-5,8,12-trienoate	(5Z,8Z,12E)-14,15-Epoxy-11-hydroxyicosa-5,8,12-trienoate	336.466	14(15)-EpETrE	C20H32O4	11-Hydroxy-14,15-epoxy-5Z,8Z,12E-eicosatrienoate	CCCCCC1OC1\\C=C\\C(O)C\\C=C/C\\C=C/CCCC(O)=O	WLMZMBKVRPUYIG-LTCHCNGXSA-N	11-Hydroxy-14,15-epoxyeicosatrienoic acid	11-Hydroxy-14,15-EETA	(5Z,8Z,12E)-14,15-Epoxy-11-hydroxyeicosa-5,8,12-trienoic acid	11-Hydroxy-14,15-epoxy-5Z,8Z,12E-eicosatrienoic acid	11-Hydroxy-14,15-epoxyeicosatrienoate	InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4-,10-7-,16-15+	(5Z,8Z,12E)-14,15-Epoxy-11-hydroxyicosa-5,8,12-trienoic acid	(5Z,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid		chebi:24654		cas	219535-29-2;	;kegg	C14813;	;hmdb	HMDB04693;	;pmid	12361727	21359215	12749593	1650001;	;formula	C20H32O4
chebi:103140				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(2-thiazolylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-[4-(phenylmethyl)-1-piperidinyl]ethanone		XKLJDQDBSRSGED-VPBXCIAMSA-N	C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=NC=CS3)O)O[C@H]1CC(=O)N4CCC(CC4)CC5=CC=CC=C5	C27H37N3O4S	InChI=1S/C27H37N3O4S/c31-22-16-30(17-26-28-10-13-35-26)24-7-6-23(34-25(24)19-33-18-22)15-27(32)29-11-8-21(9-12-29)14-20-4-2-1-3-5-20/h1-5,10,13,21-25,31H,6-9,11-12,14-19H2/t22-,23-,24-,25+/m1/s1	499.667				lincs	LSM-14485;	;formula	C27H37N3O4S
chebi:123207				N'-(4-quinazolinyl)acetohydrazide		202.213	IZDHKBHNSSFKTE-UHFFFAOYSA-N	InChI=1S/C10H10N4O/c1-7(15)13-14-10-8-4-2-3-5-9(8)11-6-12-10/h2-6H,1H3,(H,13,15)(H,11,12,14)	CC(=O)NNC1=NC=NC2=CC=CC=C21	C10H10N4O				lincs	LSM-34649;	;formula	C10H10N4O
chebi:43192				N-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]acetamide		N-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-pyrimidinyl]acetamide	267.28612	C14H13N5O	N-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]acetamide		chebi:29347		pdbechem	HDU;	;formula	C14H13N5O
chebi:111510				3-methylcyclopent-1-en-1-ol		98.143	3-methylcyclopent-1-en-1-ol	OC=1CCC(C1)C	C6H10O	InChI=1S/C6H10O/c1-5-2-3-6(7)4-5/h4-5,7H,2-3H2,1H3	FRDPVMYBYHTZNL-UHFFFAOYSA-N		chebi:33823		formula	C6H10O
chebi:30443				germane		tetrahydridogermanium	InChI=1S/GeH4/h1H4	76.64176	germanium tetrahydride	GeH4	germane	QUZPNFFHZPRKJD-UHFFFAOYSA-N	[H][Ge]([H])([H])[H]				cas	7440-56-4	7782-65-2;	;kegg	C15472;	;gmelin	845012	845011	587	910814	845013;	;formula	GeH4
chebi:122276				2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[(2-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3OC	InChI=1S/C24H29N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-13,16,18,20,22,28H,14-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18+,20+,22-/m0/s1	439.505	C24H29N3O5	WADXMENNSPGANR-ZMUPPCTCSA-N				lincs	LSM-33719;	;formula	C24H29N3O5
chebi:57981				D-phenylalanine zwitterion		(2R)-2-ammonio-3-phenylpropanoate	D-phenylalanine	C9H11NO2	165.18910	COLNVLDHVKWLRT-MRVPVSSYSA-N	(2R)-2-azaniumyl-3-phenylpropanoate	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1	[NH3+][C@H](Cc1ccccc1)C([O-])=O		chebi:59871		metacyc	CPD-216;	;formula	C9H11NO2
chebi:97285				(2S,3R,4R)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)azetidine-2-carbonitrile		CCS(=O)(=O)N1[C@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C#CCC3CCCC3)CO	C21H26N2O3S	InChI=1S/C21H26N2O3S/c1-2-27(25,26)23-19(14-22)21(20(23)15-24)18-12-10-17(11-13-18)9-5-8-16-6-3-4-7-16/h10-13,16,19-21,24H,2-4,6-8,15H2,1H3/t19-,20+,21-/m1/s1	FMUUBOBUXMLTIS-QHAWAJNXSA-N	386.510				lincs	LSM-8664;	;formula	C21H26N2O3S
chebi:1887				4-Ketocyclophosphamide		275.070	4-Ketocyclophosphamide	C7H13Cl2N2O3P	VBMZHOCORXMDJU-UHFFFAOYSA-N	ClCCN(CCCl)P1(=O)NC(=O)CCO1	InChI=1S/C7H13Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h1-6H2,(H,10,12,13)				cas	27046-19-1;	;kegg	C07644;	;formula	C7H13Cl2N2O3P
chebi:29234				triton		t(+)	InChI=1S/p+1/i/hT	triton	T(+)	(3)1H(+)	T	[3H+]	tritium(1+)	t	(3)H(+)	3.01605	GPRLSGONYQIRFK-MNYXATJNSA-N		chebi:15378		gmelin	90855;	;formula	T
chebi:58224				GDP-6-deoxy-alpha-D-mannose(2-)		GDP-6-deoxy-alpha-D-mannose dianion	guanosine 5'-[3-(6-deoxy-alpha-D-mannopyranosyl) diphosphate]	LQEBEXMHBLQMDB-GDJBGNAASA-L	C16H23N5O15P2	GDP-alpha-D-rhamnose	587.32580	InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O				formula	C16H23N5O15P2
chebi:49978		chebi:49977	chebi:33334		yttrium(2+)		yttrium(2+)	88.90585	Y(2+)	yttrium(II) cation	KAJPZYFHSCFBCI-UHFFFAOYSA-N	[Y++]	yttrium(2+) ion	YTTRIUM ION	InChI=1S/Y/q+2	Y				pdbechem	Y1;	;gmelin	369730;	;formula	88.90585	Y
chebi:61748				(E)-oct-2-enal		octene-1-oxide	trans-2-Octenal	(E)-2-octenal	[H]C(=O)\\C=C\\CCCCC	2-trans-octenal	(2E)-oct-2-enal	LVBXEMGDVWVTGY-VOTSOKGWSA-N	InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+	C8H14O	trans-octen-2-al	126.19620	(2E)-octenal	trans-2-Octen-1-al	trans-oct-2-enal		chebi:61725		cas	2548-87-0;	;hmdb	HMDB13809;	;pmid	20643751	19323756	20736172	413278;	;formula	C8H14O;	;reaxys	1702427
chebi:129522				4-[(3aR,4R,9bR)-4-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile		473.589	InChI=1S/C27H27N3O3S/c1-18-3-10-22(11-4-18)34(32,33)30-14-13-23-26(17-31)29(2)25-12-9-21(15-24(25)27(23)30)20-7-5-19(16-28)6-8-20/h3-12,15,23,26-27,31H,13-14,17H2,1-2H3/t23-,26+,27-/m1/s1	OCTPJBYCZHYWPY-DURWQBQJSA-N	C27H27N3O3S	CC1=CC=C(C=C1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CC=C(C=C5)C#N)N([C@H]3CO)C				lincs	LSM-41073;	;formula	C27H27N3O3S
chebi:69525				rubiarbonone A		(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-6-hydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-9-oxo-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-1-yl acetate	514.73640	InChI=1S/C32H50O5/c1-18(2)21-15-23(37-19(3)34)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)22(35)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-24,26-27,33,35H,10-17H2,1-8H3/t21-,22-,23+,24-,26-,27+,29+,30-,31+,32+/m0/s1	C32H50O5	CC(C)[C@@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]21C	JWTMREQPCQEZLA-DMDMSIRMSA-N		chebi:47622	chebi:36130		cba	535599;	;reaxys	9307998;	;formula	C32H50O5;	;pmid	21973054	12350148
chebi:97705				N-[(2S,3R)-4-[benzenesulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyloxane-4-carboxamide		456.598	SLHJHGLJXJFOQY-DBXWQHBBSA-N	InChI=1S/C22H36N2O6S/c1-17(21(29-4)15-23(3)22(26)19-10-12-30-13-11-19)14-24(18(2)16-25)31(27,28)20-8-6-5-7-9-20/h5-9,17-19,21,25H,10-16H2,1-4H3/t17-,18-,21-/m1/s1	C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@@H](CN(C)C(=O)C2CCOCC2)OC	C22H36N2O6S		chebi:35358		lincs	LSM-9084;	;formula	C22H36N2O6S
chebi:57799				4',5-dihydroxy-3'-methoxyflavon-7-olate(1-)		4',5-dihydroxy-3'-methoxyflavon-7-olate anion	SCZVLDHREVKTSH-UHFFFAOYSA-M	C16H11O6	299.25490	InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3/p-1	5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-olate	COc1cc(ccc1O)-c1cc(=O)c2c(O)cc([O-])cc2o1				metacyc	574-TRIHYDROXY-3-METHOXYFLAVONE;	;formula	C16H11O6
chebi:108401				1-cyclohexyl-5-[1-[[2-(3-pyridinyl)-1-piperidinyl]amino]ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione		427.565	CC(=C1C(=O)NC(=S)N(C1=O)C2CCCCC2)NN3CCCCC3C4=CN=CC=C4	InChI=1S/C22H29N5O2S/c1-15(25-26-13-6-5-11-18(26)16-8-7-12-23-14-16)19-20(28)24-22(30)27(21(19)29)17-9-3-2-4-10-17/h7-8,12,14,17-18,25H,2-6,9-11,13H2,1H3,(H,24,28,30)	C22H29N5O2S	JSLFMQXCOCNGKU-UHFFFAOYSA-N				lincs	LSM-19777;	;formula	C22H29N5O2S
chebi:92598				2-methoxy-N-[(1-methyl-2-benzimidazolyl)methyl]aniline		C16H17N3O	CBDQTBNKJFAHNM-UHFFFAOYSA-N	CN1C2=CC=CC=C2N=C1CNC3=CC=CC=C3OC	InChI=1S/C16H17N3O/c1-19-14-9-5-3-7-12(14)18-16(19)11-17-13-8-4-6-10-15(13)20-2/h3-10,17H,11H2,1-2H3	267.326				lincs	LSM-2747;	;formula	C16H17N3O
chebi:80135				1'-Hydroxy-gamma-carotene glucoside		717.02850	WWXDXMCAUBHMOT-JBFWJIDASA-N	C46H68O6	C\\C(CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	InChI=1S/C46H68O6/c1-33(18-11-12-19-34(2)21-15-25-37(5)28-29-39-38(6)27-17-30-45(39,7)8)20-13-22-35(3)23-14-24-36(4)26-16-31-46(9,10)52-44-43(50)42(49)41(48)40(32-47)51-44/h11-15,18-25,28-29,40-44,47-50H,16-17,26-27,30-32H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,29-28+,33-18+,34-19+,35-22+,36-24+,37-25+/t40-,41-,42+,43-,44+/m1/s1				kegg	C15861;	;knapsack	C00022848;	;formula	C46H68O6
chebi:31124				4,5-Bisphenol-o-quinone		BPAquinone	InChI=1S/C15H14O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16H,1-2H3	242.270	4,5-Bisphenol-o-quinone	NZZDOSANPOZUPK-UHFFFAOYSA-N	CC(C)(c1ccc(O)cc1)C1=CC(=O)C(=O)C=C1	C15H14O3				cas	163405-36-5;	;kegg	C13628;	;formula	C15H14O3
chebi:70414				1,2-dehydro-2,3-secofriedelan-3-oic acid		InChI=1S/C30H50O2/c1-10-21-27(6,20(2)24(31)32)12-11-22-28(21,7)16-18-30(9)23-19-25(3,4)13-14-26(23,5)15-17-29(22,30)8/h10,20-23H,1,11-19H2,2-9H3,(H,31,32)/t20-,21+,22-,23+,26+,27+,28-,29+,30-/m0/s1	C[C@@H](C(O)=O)[C@@]1(C)CC[C@H]2[C@@](C)(CC[C@@]3(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@@H]1C=C	C30H50O2	(2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aR)-1-ethenyl-2,4b,6a,9,9,10b,12a-heptamethyloctadecahydrochrysen-2-yl]propanoic acid	442.71680	JIJBCKTUZZUZGI-DIEYUIMASA-N		chebi:25384		pmid	20958014;	;formula	C30H50O2
chebi:488				1,2-campholide		1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one	168.23284	CC1(C)C2CCC1(C)OC(=O)C2	InChI=1S/C10H16O2/c1-9(2)7-4-5-10(9,3)12-8(11)6-7/h7H,4-6H2,1-3H3	AXRMSBLBSHJLGO-UHFFFAOYSA-N	C10H16O2	1,2-Campholide		chebi:18946		beilstein	120056;	;kegg	C02108;	;knapsack	C00000834;	;reaxys	120056;	;formula	C10H16O2
chebi:17561		chebi:13095	chebi:41781	chebi:41811	chebi:41768	chebi:6207	chebi:41227	chebi:41700	chebi:21261		L-cysteine		InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1	L-Cysteine	Cys	FREE CYSTEINE	E 920	N[C@@H](CS)C(O)=O	(R)-2-amino-3-mercaptopropanoic acid	L-Zystein	121.15800	XUJNEKJLAYXESH-REOHCLBHSA-N	(2R)-2-amino-3-mercaptopropanoic acid	L-cysteine	L-2-Amino-3-mercaptopropionic acid	(2R)-2-amino-3-sulfanylpropanoic acid	L-Cystein	C3H7NO2S	E-920	CYSTEINE	C	E920		chebi:15356	chebi:83813	chebi:15705	chebi:26650		wikipedia	Cysteine;	;pdbechem	CYS;	;kegg	D00026	C00097;	;formula	C3H7NO2S;	;cas	52-90-4;	;metacyc	CYS;	;knapsack	C00001351;	;reaxys	1721408;	;beilstein	1721408;	;hmdb	HMDB00574;	;ymdb	YMDB00046;	;gmelin	49991;	;ecmdb	ECMDB00574;	;drugbank	DB00151;	;pmid	13761469	11732994	22735334
chebi:69580				23-Hydroxybetulinic acid		HXWLKAXCQLXHML-WGOZWDAUSA-N	C30H48O4	[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)[C@@](C)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O	472.69970	(3beta)-3,23-dihydroxylup-20(29)-en-28-oic acid	Anemosapogenin	InChI=1S/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20+,21+,22+,23-,24+,26-,27-,28+,29+,30-/m0/s1				pmid	21954959;	;formula	C30H48O4
chebi:22256				adenosine phosphate		adenosine phosphates		chebi:22260		formula	
chebi:15955		chebi:14183	chebi:4655	chebi:23845		discadenine		304.34760	3-(3-Amino-3-carboxypropyl)-N6-(delta2-isopentenyl)-adenine	CC(C)=CCNc1ncn(CC[C@H](N)C(O)=O)c2ncnc12	C14H20N6O2	(2S)-2-amino-4-{6-[(3-methylbut-2-en-1-yl)amino]-3H-purin-3-yl}butanoic acid	3-(3-amino-3-carboxypropyl)-N6-(delta2)-isopentenyladenine	KGVAAXZLUAKZEO-JTQLQIEISA-N	InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/t10-/m0/s1	Discadenine	alpha-amino-6-((3-methyl-2-butenyl)amino)-3H-purine-3-butanoic acid		chebi:83822		agr	IND81078502;	;cas	69832-12-8;	;kegg	C01804;	;pmid	7363945	6259120	566219;	;formula	C14H20N6O2
chebi:58471				bis(beta-glucosyluronate)bilirubin		CC1=C(C=C)\\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C\\3C)c(C)c2CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c1C	934.89450	SCJLWMXOOYZBTH-SDXZDYKGSA-L	C45H50N4O18	1,1'-di-O-{3,3'-[8-(carboxyethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-diene-8,12-diyl]dipropanoyl}bis(beta-D-glucopyranuronate)	InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/p-2/b26-13+,27-14+/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1		chebi:28965		formula	C45H50N4O18
chebi:88534				Linalyl oxide		Linalool 3,6-oxide	2-(Tetrahydro-5-methyl-5-vinyl-2-furyl)propan-2-ol	Linalool oxide	Tetrahydro-2-methyl-5-(1-hydroxy-1-methylethyl)-2-vinylfuran	2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-ol	170.249	5-(1-Hydroxy-1-methylethyl)-2-methyl-2-vinyltetrahydrofuran	FEMA 3746	Furan linalool oxide	5-Ethenyltetrahydro-a,a,5-trimethyl-2-furanmethanol, 9CI	C=CC1(C)CCC(C(C)(C)O)O1	alpha,alpha,5-Trimethyl-5-vinyltetrahydrofurfuryl alcohol	2,6-Dimethyl-3,6-oxido-7-octen-2-ol	Tetrahydro-alpha,alpha,5-trimethyl-5-vinylfuran-2-methanol	2-(5-Methyl-5-vinyltetrahydro-2-furanyl)-2-propanol	2-Methyl-2-vinyl-5-(2-hydroxy-2-propyl)tetrahydrofuran	InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3	C10H18O2	BRHDDEIRQPDPMG-UHFFFAOYSA-N	5-Ethenyltetrahydro-alpha,alpha,5-trimethyl-2-furanmethanol	2-Methyl-2-vinyl-5-(1-hydroxy-1-methylethyl)tetrahydrofuran				cas	60047-17-8;	;hmdb	HMDB35907;	;knapsack	C00010335;	;formula	C10H18O2;	;pmid	24023812
chebi:93691				N-(4-acetamidophenyl)-2-bromobenzamide		InChI=1S/C15H13BrN2O2/c1-10(19)17-11-6-8-12(9-7-11)18-15(20)13-4-2-3-5-14(13)16/h2-9H,1H3,(H,17,19)(H,18,20)	C15H13BrN2O2	333.180	CC(=O)NC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2Br	YBJIRJWAAPZJEF-UHFFFAOYSA-N		chebi:22702		lincs	LSM-4171;	;formula	C15H13BrN2O2
chebi:27447		chebi:18765	chebi:432		(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]glycine benzyl ester		HGABMNDIYGDWKT-GPJFCIFZSA-N	486.539	CC(=O)SCC1C(C[C@H](N1O)C(=O)NCC(=O)OCc1ccccc1)c1ccc2OCOc2c1	C24H26N2O7S	(S)-N-[3-(3,4-methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]glycine benzyl ester	InChI=1S/C24H26N2O7S/c1-15(27)34-13-20-18(17-7-8-21-22(9-17)33-14-32-21)10-19(26(20)30)24(29)25-11-23(28)31-12-16-5-3-2-4-6-16/h2-9,18-20,30H,10-14H2,1H3,(H,25,29)/t18?,19-,20?/m0/s1	(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]glycine benzyl ester				kegg	C01315;	;formula	C24H26N2O7S
chebi:132035				triacylglycerol 58:3		C(C(OC(*)=O)COC(=O)*)OC(=O)*	941.541	TAG 58:3	C61H112O6	TG(58:3)		chebi:17855		formula	C61H112O6
chebi:124082				1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C30H41F3N4O5	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CNC	594.667	InChI=1S/C30H41F3N4O5/c1-19-17-37(20(2)18-38)28(39)25-15-24(36-29(40)35-23-10-8-22(9-11-23)30(31,32)33)12-13-26(25)42-21(3)7-5-6-14-41-27(19)16-34-4/h8-13,15,19-21,27,34,38H,5-7,14,16-18H2,1-4H3,(H2,35,36,40)/t19-,20-,21-,27-/m0/s1	JTLOVMZMVDHICP-RFACUBCZSA-N		chebi:24995		lincs	LSM-35524;	;formula	C30H41F3N4O5
chebi:112123				N-[(5R,6S,9S)-5-methoxy-8-[(4-methoxyphenyl)methyl]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		AXRPYCYFPRGHTO-SYZUXVNWSA-N	602.746	C33H38N4O5S	InChI=1S/C33H38N4O5S/c1-21-17-37(18-23-10-13-25(40-4)14-11-23)22(2)20-42-28-16-24(12-15-26(28)33(39)36(3)19-29(21)41-5)34-31(38)32-35-27-8-6-7-9-30(27)43-32/h6-16,21-22,29H,17-20H2,1-5H3,(H,34,38)/t21-,22-,29-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CC=C(C=C5)OC		chebi:24995		lincs	LSM-23535;	;formula	C33H38N4O5S
chebi:29138				trifluoroacetyl chloride		C2ClF3O	trifluoroacetyl chloride	FC(F)(F)C(Cl)=O	CF3COCl	132.46871	2,2,2-trifluoroacetyl chloride	PNQBEPDZQUOCNY-UHFFFAOYSA-N	InChI=1S/C2ClF3O/c3-1(7)2(4,5)6	perfluoroacetyl chloride				beilstein	1098994;	;cas	354-32-5;	;formula	C2ClF3O
chebi:120830				1-(2-fluorophenyl)-3-[[1-[(2-methylphenyl)methyl]-2-oxo-3-indolylidene]amino]thiourea		InChI=1S/C23H19FN4OS/c1-15-8-2-3-9-16(15)14-28-20-13-7-4-10-17(20)21(22(28)29)26-27-23(30)25-19-12-6-5-11-18(19)24/h2-13H,14H2,1H3,(H2,25,27,30)	C23H19FN4OS	GYSSKCGZOPEPAF-UHFFFAOYSA-N	418.489	CC1=CC=CC=C1CN2C3=CC=CC=C3C(=NNC(=S)NC4=CC=CC=C4F)C2=O				lincs	LSM-32273;	;formula	C23H19FN4OS
chebi:117410				2-[(1S,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		471.522	C25H30FN3O5	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC(=CC=C4)F	AANFNNZNKVIOFO-XZFMWLAQSA-N	InChI=1S/C25H30FN3O5/c1-29(2)13-24(32)28-17-6-7-21-19(9-17)20-10-18(33-22(14-30)25(20)34-21)11-23(31)27-12-15-4-3-5-16(26)8-15/h3-9,18,20,22,25,30H,10-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,20-,22-,25+/m0/s1		chebi:22475		lincs	LSM-28859;	;formula	C25H30FN3O5
chebi:90258				2-naphthyl beta-D-glucoside		C16H18O6	InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13-,14+,15-,16-/m1/s1	naphthalen-2-yl beta-D-glucopyranoside	MWHKPYATGMFFPI-IBEHDNSVSA-N	O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC=2C=C3C=CC=CC3=CC2)O)O)O)CO	306.311	2-Naphthyl beta-D-glucopyranoside		chebi:22798		cas	6044-30-0;	;reaxys	89060;	;formula	C16H18O6
chebi:116734				LSM-28187		DORNVAFGAGAUGV-UHFFFAOYSA-N	436.529	C23H24N4O3S	CC1(CC2=C3C4=C(C(=NC=N4)NCC5CCCO5)SC3=NC(=C2CO1)C6=CC=CO6)C	InChI=1S/C23H24N4O3S/c1-23(2)9-14-15(11-30-23)18(16-6-4-8-29-16)27-22-17(14)19-20(31-22)21(26-12-25-19)24-10-13-5-3-7-28-13/h4,6,8,12-13H,3,5,7,9-11H2,1-2H3,(H,24,25,26)				lincs	LSM-28187;	;formula	C23H24N4O3S
chebi:81005				Cilazaprilat		C20H27N3O5	(1S,9S)-9-((S)-1-Carboxy-3-phenylpropylamino)-10-oxo-4,6,7,8,9,10-hexahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid	UVAUYSRYXACKSC-ULQDDVLXSA-N	389.44550	InChI=1S/C20H27N3O5/c24-18-15(8-4-12-22-13-5-9-17(20(27)28)23(18)22)21-16(19(25)26)11-10-14-6-2-1-3-7-14/h1-3,6-7,15-17,21H,4-5,8-13H2,(H,25,26)(H,27,28)/t15-,16-,17-/m0/s1	OC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O		chebi:83925		cas	90139-06-3;	;kegg	C17309;	;formula	C20H27N3O5
chebi:79739				8-Hydroxy-2-chlorodibenzofuran		InChI=1S/C12H7ClO2/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6,14H	AQUURYCVTGVYBO-UHFFFAOYSA-N	C12H7ClO2	218.63600	8-Chloro-2-dibenzofuranol	Oc1ccc2oc3ccc(Cl)cc3c2c1				kegg	C15237;	;formula	C12H7ClO2
chebi:51951				DY-635		InChI=1S/C38H46N2O6S/c1-37(2,3)33-23-25(29-22-26-13-10-19-39-20-11-14-28(35(26)39)36(29)46-33)12-9-15-32-38(4,5)30-24-27(47(43,44)45)17-18-31(30)40(32)21-8-6-7-16-34(41)42/h9,12,15,17-18,22-24H,6-8,10-11,13-14,16,19-21H2,1-5H3,(H-,41,42,43,44,45)	C38H46N2O6S	[H]C(=C([H])c1cc([o+]c2c3CCCN4CCCc(cc12)c34)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O	XWNKYHHWGYBOJU-UHFFFAOYSA-N	2-[3-(11-tert-butyl-2,3,6,7-tetrahydro-1H,5H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-12-ium-9-yl)prop-2-en-1-ylidene]-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate	658.84772				formula	C38H46N2O6S
chebi:71750				phosphatidylethanolamine 42:3 zwitterion		PE 42:3	PE(42:3)	phosphatidylethanolamine(42:3)	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	826.1773	C47H88NO8P		chebi:64612		formula	C47H88NO8P
chebi:83871				N-(2-hydroxytricosanoyl)-D-galactosylsphingosine		2-OH-C23 galactosylceramide	N-(2-hydroxy-tricosanoyl)-D-galactosyl-sphing-4-enine	D-galactosyl-N-(2-hydroxytricosanoyl)sphingosine	N-(2-hydroxytricosanoyl)-D-galactosylsphing-4-enine	CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	InChI=1S/C47H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(51)46(55)48-39(38-56-47-45(54)44(53)43(52)42(37-49)57-47)40(50)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,39-45,47,49-54H,3-32,34,36-38H2,1-2H3,(H,48,55)/b35-33+/t39-,40+,41?,42+,43-,44-,45+,47?/m0/s1	N-[(2S,3R,4E)-1-(D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]-2-hydroxytricosanamide	IMWGGVXJCSODDM-HXERUXJESA-N	814.22670	C47H91NO9		chebi:83866		formula	C47H91NO9
chebi:46643				isobutyl nitrite		CC(C)CON=O	2-methylpropyl nitrite	C4H9NO2	APNSGVMLAYLYCT-UHFFFAOYSA-N	isobutyl nitrite	103.11980	IBN	InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3	nitrous acid, isobutyl ester	nitrous acid, 2-methylpropyl ester	Isobutylnitrit				cas	542-56-3;	;beilstein	1699518;	;gmelin	164413;	;formula	C4H9NO2
chebi:80988				7-Methylthioheptyl glucosinolate		SJHVRBSHKTUXLG-LFHLZQBKSA-N	463.58700	C15H29NO9S3	InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1	CSCCCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O		chebi:24279		kegg	C17252;	;formula	C15H29NO9S3
chebi:112779				N-(4-fluorophenyl)-4-(4-nitrophenyl)-1-piperazinecarbothioamide		360.408	C17H17FN4O2S	InChI=1S/C17H17FN4O2S/c18-13-1-3-14(4-2-13)19-17(25)21-11-9-20(10-12-21)15-5-7-16(8-6-15)22(23)24/h1-8H,9-12H2,(H,19,25)	SEQFNVVRDBYZSZ-UHFFFAOYSA-N	C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C(=S)NC3=CC=C(C=C3)F				lincs	LSM-24189;	;formula	C17H17FN4O2S
chebi:110864				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		553.734	ZGCRSIABJPRXFC-GBRARVNLSA-N	InChI=1S/C32H47N3O5/c1-23-20-35(24(2)22-36)32(38)28-19-27(33(4)5)15-16-29(28)40-25(3)12-10-11-17-39-30(23)21-34(6)31(37)18-26-13-8-7-9-14-26/h7-9,13-16,19,23-25,30,36H,10-12,17-18,20-22H2,1-6H3/t23-,24-,25-,30+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	C32H47N3O5		chebi:24995		lincs	LSM-22308;	;formula	C32H47N3O5
chebi:66838				7-oxo-10alpha-cucurbitadienol		[H][C@@]1(CC[C@@]2(C)[C@]3([H])C(=O)C=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)CCC=C(C)C	C30H48O2	440.70090	(1S,4S,9beta)-1-hydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,24-dien-7-one	WPHOBDITIAIXKJ-MVAYMFADSA-N	7-oxo-10aalpha-cucurbita-5,24-dien-3beta-ol	InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)21-14-15-30(8)26-24(31)18-23-22(12-13-25(32)27(23,4)5)28(26,6)16-17-29(21,30)7/h10,18,20-22,25-26,32H,9,11-17H2,1-8H3/t20-,21-,22-,25+,26-,28+,29-,30+/m1/s1		chebi:36130		reaxys	6824760;	;formula	C30H48O2
chebi:5647				Helminthosporal		Helminthosporal	C15H22O2	VQXZGZPEZBQXFZ-UHFFFAOYSA-N	234.335	InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h7-9,11,13-14H,5-6H2,1-4H3	CC(C)C1CCC2(C)C(C=O)C1C(C=O)=C2C		chebi:17478		cas	723-61-5;	;kegg	C09677;	;knapsack	C00003140;	;formula	C15H22O2
chebi:73488				Glu-Phe-Gln-Gln		E-F-Q-Q	C24H34N6O9	550.56160	L-alpha-glutamyl-L-phenylalanyl-L-glutaminyl-L-glutamine	N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O	InChI=1S/C24H34N6O9/c25-14(6-11-20(33)34)21(35)30-17(12-13-4-2-1-3-5-13)23(37)28-15(7-9-18(26)31)22(36)29-16(24(38)39)8-10-19(27)32/h1-5,14-17H,6-12,25H2,(H2,26,31)(H2,27,32)(H,28,37)(H,29,36)(H,30,35)(H,33,34)(H,38,39)/t14-,15-,16-,17-/m0/s1	WZAYJXZPSJOXCP-QAETUUGQSA-N	EFQQ	L-Glu-L-Phe-L-Gln-L-Gln		chebi:48030		formula	C24H34N6O9
chebi:30147				hydridolithium(1+)		[LiH](+)	[Li][H+]	HSOYNNFNUCWPIZ-UHFFFAOYSA-N	hydridolithium(1+)	LiH(+)	7.94894	InChI=1S/Li.H/q+1;	HLi				formula	HLi
chebi:96315				3-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		592.665	C30H32N4O7S	OYKBHWDUAQJSNT-YHGPEZAFSA-N	InChI=1S/C30H32N4O7S/c1-20-16-34(21(2)18-35)42(37,38)29-9-6-23(5-4-22-10-12-31-13-11-22)14-27(29)41-28(20)17-33(3)30(36)32-24-7-8-25-26(15-24)40-19-39-25/h6-15,20-21,28,35H,16-19H2,1-3H3,(H,32,36)/t20-,21-,28+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO				lincs	LSM-7694;	;formula	C30H32N4O7S
chebi:84655				(R)-3-oxopalmitoylcarnitine		3-oxopalmitoyl-L-carnitine	413.59120	InChI=1S/C23H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)17-23(28)29-21(18-22(26)27)19-24(2,3)4/h21H,5-19H2,1-4H3/t21-/m1/s1	(R)-3-oxohexadecanoylcarnitine	OQAKPOJJHLCBPJ-OAQYLSRUSA-N	3-oxohexadecanoyl-L-carnitine	CCCCCCCCCCCCCC(=O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	O-3-oxopalmitoyl-(R)-carnitine	(3R)-3-[(3-oxohexadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate	C23H43NO5		chebi:75659		pmid	20538056;	;formula	C23H43NO5
chebi:97966				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide		ZWJVDCAUIXXXGX-NUADTHGBSA-N	InChI=1S/C20H28N2O6/c1-3-6-21-18(24)9-13-8-15-14-7-12(22-19(25)11-26-2)4-5-16(14)28-20(15)17(10-23)27-13/h4-5,7,13,15,17,20,23H,3,6,8-11H2,1-2H3,(H,21,24)(H,22,25)/t13-,15-,17-,20+/m0/s1	392.447	C20H28N2O6	CCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)COC				lincs	LSM-9345;	;formula	C20H28N2O6
chebi:61055				6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine		InChI=1S/C28H48N2O27S2/c1-7(32)29-13-23(56-27-21(40)19(38)15(34)11(54-27)5-50-58(43,44)45)18(37)10(52-25(13)42)4-49-26-14(30-8(2)33)24(17(36)9(3-31)53-26)57-28-22(41)20(39)16(35)12(55-28)6-51-59(46,47)48/h9-28,31,34-42H,3-6H2,1-2H3,(H,29,32)(H,30,33)(H,43,44,45)(H,46,47,48)/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+/m1/s1	C28H48N2O27S2	CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O	908.80800	FNKSDORESPCROL-DRPJQWSUSA-N	6-O-sulfo-beta-D-glucopyranosyl-(1->3)-[6-O-sulfo-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-galactopyranose	6-O-HO3S-beta-D-Glc-(1->3)-[6-O-HO3S-beta-D-Glc-(1->3)-beta-D-GlcNAc-(1->6)]-beta-D-GalNAc		chebi:37909		formula	C28H48N2O27S2
chebi:7773				Ondansetron		C18H19N3O	Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C	FELGMEQIXOGIFQ-UHFFFAOYSA-N	293.364	InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3	Ondansetron				cas	99614-02-5;	;lincs	LSM-1375;	;kegg	C07325	D00456;	;formula	C18H19N3O
chebi:38105				gitoxigenin		InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1	C23H34O5	390.51306	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2	3beta,14,16beta-trihydroxy-5beta-card-20(22)-enolide	PVAMXWLZJKTXFW-VQMOFDJESA-N	16beta-Hydroxydigitoxigenin		chebi:36836		beilstein	96483;	;cas	545-26-6;	;formula	C23H34O5
chebi:118047				2-[(2S,3S,6S)-3-[[(4-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide		C1CCN(C1)CCNC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=C(C=C3)F	InChI=1S/C21H29FN4O4/c22-15-3-5-16(6-4-15)24-21(29)25-18-8-7-17(30-19(18)14-27)13-20(28)23-9-12-26-10-1-2-11-26/h3-8,17-19,27H,1-2,9-14H2,(H,23,28)(H2,24,25,29)/t17-,18+,19-/m1/s1	JFCILRCMDYZKAM-CEXWTWQISA-N	C21H29FN4O4	420.479				lincs	LSM-29496;	;formula	C21H29FN4O4
chebi:105856				2-amino-3-cyano-5-oxo-1'-spiro[7,8-dihydro-6H-1-benzopyran-4,4'-piperidine]carboxylic acid (phenylmethyl) ester		InChI=1S/C22H23N3O4/c23-13-16-20(24)29-18-8-4-7-17(26)19(18)22(16)9-11-25(12-10-22)21(27)28-14-15-5-2-1-3-6-15/h1-3,5-6H,4,7-12,14,24H2	393.437	C1CC2=C(C(=O)C1)C3(CCN(CC3)C(=O)OCC4=CC=CC=C4)C(=C(O2)N)C#N	XKUOZATYGGNDNY-UHFFFAOYSA-N	C22H23N3O4				lincs	LSM-17217;	;formula	C22H23N3O4
chebi:43258				(5S)-5-(hydroxymethyl)-2-methyl-5,8-dihydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione		InChI=1S/C8H11N3O3/c1-9-7(13)10-4-2-3-6(5-12)11(10)8(9)14/h2-3,6,12H,4-5H2,1H3/t6-/m0/s1	[H]OC([H])([H])[C@]1([H])C([H])=C([H])C([H])([H])n2n1c(=O)n(c2=O)C([H])([H])[H]	5-HYDROXYMETHYL-2-METHYL-5,8-DIHYDRO-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-1,3-DIONE	197.19136	YXLVIORYJGPOCZ-LURJTMIESA-N	C8H11N3O3	(5S)-5-(hydroxymethyl)-2-methyl-5,8-dihydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione				pdbechem	HMM;	;formula	C8H11N3O3
chebi:109418				7-methyl-3-(3-methylbutylamino)-1-(1-pyrrolidinyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile		RGMLPLCSNQEKLO-UHFFFAOYSA-N	327.468	InChI=1S/C19H29N5/c1-14(2)6-8-21-18-16(12-20)15-7-11-23(3)13-17(15)19(22-18)24-9-4-5-10-24/h14H,4-11,13H2,1-3H3,(H,21,22)	CC(C)CCNC1=NC(=C2CN(CCC2=C1C#N)C)N3CCCC3	C19H29N5				lincs	LSM-20816;	;formula	C19H29N5
chebi:126883				(2S,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile		C20H24N2O3	InChI=1S/C20H24N2O3/c1-25-13-19(24)22-17(11-21)20(18(22)12-23)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h5,7-10,17-18,20,23H,2-4,6,12-13H2,1H3/t17-,18-,20+/m1/s1	COCC(=O)N1[C@@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO	NSZKTJJQZYFHQH-GGPKGHCWSA-N	340.417				lincs	LSM-38446;	;formula	C20H24N2O3
chebi:109332				N-(3,5-dimethoxyphenyl)-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide		MMZYVKZJQYUWDP-UHFFFAOYSA-N	InChI=1S/C17H18N2O6S/c1-10-4-14-15(25-9-17(20)18-14)8-16(10)26(21,22)19-11-5-12(23-2)7-13(6-11)24-3/h4-8,19H,9H2,1-3H3,(H,18,20)	CC1=CC2=C(C=C1S(=O)(=O)NC3=CC(=CC(=C3)OC)OC)OCC(=O)N2	C17H18N2O6S	378.401				lincs	LSM-20730;	;formula	C17H18N2O6S
chebi:122354				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		449.498	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	InChI=1S/C22H31N3O7/c26-13-20-17(24-22(28)15-1-4-18-19(11-15)31-14-30-18)3-2-16(32-20)5-6-23-21(27)12-25-7-9-29-10-8-25/h1,4,11,16-17,20,26H,2-3,5-10,12-14H2,(H,23,27)(H,24,28)/t16-,17-,20+/m1/s1	NAHOTKSUDDAWEB-HLIPFELVSA-N	C22H31N3O7		chebi:22475		lincs	LSM-33797;	;formula	C22H31N3O7
chebi:77148		chebi:5359		ginsenoside Re		Ginsenoside B2	Chikusetsusaponin IVc	NSC 308877	InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1	(3beta,6alpha,12beta)-20-(beta-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside	ginsenoside Re	Panaxoside RE	947.15390	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)[C@](C)(CCC=C(C)C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O	C48H82O18	(3beta,6alpha,12beta)-20-(beta-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	PWAOOJDMFUQOKB-WCZZMFLVSA-N		chebi:36836	chebi:22798		metacyc	CPD-15442;	;kegg	C08944;	;formula	C48H82O18;	;cas	52286-59-6;	;patent	WO2006001654;	;pmid	23202798	22849695	23063957	23194536	23411191	24345508	24430743	24198653	24054220	22850209	24228567	23545455	23896123	22031031;	;knapsack	C00003518;	;reaxys	5723316
chebi:36706				resiquimod		InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)	1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol	C17H22N4O2	R 848	CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O	R-848	Resiquimod	BXNMTOQRYBFHNZ-UHFFFAOYSA-N	314.38234				cas	144875-48-9;	;beilstein	9792901;	;formula	C17H22N4O2
chebi:84257				3,6-anhydro-L-galactonic acid		C6H10O6	O[C@@H]([C@@H]1OC[C@H](O)[C@H]1O)C(O)=O	3,6-anhydro-L-galactonic acid	178.14000	InChI=1S/C6H10O6/c7-2-1-12-5(3(2)8)4(9)6(10)11/h2-5,7-9H,1H2,(H,10,11)/t2-,3+,4-,5+/m0/s1	ZDDQAAZBPZGPRB-SKNVOMKLSA-N		chebi:33720		metacyc	CPD-17129;	;pmid	25156229;	;formula	C6H10O6;	;reaxys	1426018
chebi:123927				4,4,4-trifluoro-N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		InChI=1S/C21H30F3N3O4/c1-13-11-27(14(2)12-28)20(30)9-15-8-16(26-19(29)6-7-21(22,23)24)4-5-17(15)31-18(13)10-25-3/h4-5,8,13-14,18,25,28H,6-7,9-12H2,1-3H3,(H,26,29)/t13-,14-,18+/m1/s1	SFMSPGMXXHPKHG-LBTNJELSSA-N	C21H30F3N3O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CNC)[C@H](C)CO	445.477				lincs	LSM-35369;	;formula	C21H30F3N3O4
chebi:109605				3-(4-methoxyphenyl)-N-[[[oxo(thiophen-2-yl)methyl]hydrazo]-sulfanylidenemethyl]-2-propenamide		C16H15N3O3S2	COC1=CC=C(C=C1)C=CC(=O)NC(=S)NNC(=O)C2=CC=CS2	361.441	InChI=1S/C16H15N3O3S2/c1-22-12-7-4-11(5-8-12)6-9-14(20)17-16(23)19-18-15(21)13-3-2-10-24-13/h2-10H,1H3,(H,18,21)(H2,17,19,20,23)	WIZLNTLMXHHOKH-UHFFFAOYSA-N				lincs	LSM-21033;	;formula	C16H15N3O3S2
chebi:51972		chebi:58873		12'-apo-carotenal		C\\C([*])=C/C=C/C(C)=C/C=C/C=C(\\C)C=O	C14H17OR	a 12'-apo-carotenal	201.28420		chebi:23041		formula	C14H17OR
chebi:4480				Diacetylmonoxime		InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+	Diacetylmonoxime	2,3-Butanedione monoxime	FSEUPUDHEBLWJY-HWKANZROSA-N	101.104	CC(=O)C(\\C)=N\\O	C4H7NO2		chebi:24983		cas	57-71-6;	;kegg	C07509;	;formula	C4H7NO2
chebi:58853				(2S,3S)-2-methylcitrate(3-)		YNOXCRMFGMSKIJ-NFNCENRGSA-K	203.12630	(2S,3S)-2-hydroxybutane-1,2,3-tricarboxylate	(1S,2S)-2-hydroxy-1-methylpropane-1,2,3-tricarboxylate	InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7+/m1/s1	(2S,3S)-2-methylcitrate	C[C@H](C([O-])=O)[C@@](O)(CC([O-])=O)C([O-])=O	3-C-carboxylato-2,4-dideoxy-4-methyl-D-erythro-pentarate	C7H7O7		chebi:27092		formula	C7H7O7
chebi:87947				9-ribosyl-trans-zeatin 5'-phosphate(2-)		IRILMCCKFANGJQ-HNNGNKQASA-L	N(C=1N=CN=C2C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)C/C=C(/CO)\\C	429.322	9-ribosyl-trans-zeatin 5'-phosphate	C15H20N5O8P	InChI=1S/C15H22N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,26)/p-2/b8-2+/t9-,11-,12-,15-/m1/s1	N-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-5'-O-phosphonatoadenosine				metacyc	CPD-4206;	;formula	C15H20N5O8P;	;pmid	15280363
chebi:130239				(1R,5S)-6-methylsulfonyl-7-(4-phenylphenyl)-3,6-diazabicyclo[3.1.1]heptane		YYUUHZHMWGNERJ-JWTNVVGKSA-N	InChI=1S/C18H20N2O2S/c1-23(21,22)20-16-11-19-12-17(20)18(16)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,16-19H,11-12H2,1H3/t16-,17+,18?	C18H20N2O2S	328.430	CS(=O)(=O)N1[C@@H]2CNC[C@H]1C2C3=CC=C(C=C3)C4=CC=CC=C4				lincs	LSM-41788;	;formula	C18H20N2O2S
chebi:77065				beta-citrylglutamic acid		C11H15NO10	GAQNUGISBQJMKO-YFKPBYRVSA-N	OC(=O)CC[C@H](NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=O	beta-Citrylglutamic acid	InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-/m0/s1	beta-CG	beta-citryl-L-glutamic acid	beta-Citryl-L-glutamic acid	N-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]-L-glutamic acid	321.23750		chebi:21650	chebi:35742		cas	69281-09-0;	;hmdb	HMDB13220;	;pmid	20460747	7320722	728476	7067131	7205274	6983891	8549681;	;formula	C11H15NO10
chebi:113989				3-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		InChI=1S/C29H32FN3O4/c1-18-8-10-21(11-9-18)23-13-25-27(31-14-23)37-26(19(2)15-33(29(25)36)20(3)17-34)16-32(4)28(35)22-6-5-7-24(30)12-22/h5-14,19-20,26,34H,15-17H2,1-4H3/t19-,20+,26-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@H](C)CO	505.582	WIHAZNHSVPJONK-UNVFRBQDSA-N	C29H32FN3O4				lincs	LSM-25421;	;formula	C29H32FN3O4
chebi:73816				Arg-Lys		arginyllysine	C12H26N6O3	L-Arg-L-Lys	JQFZHHSQMKZLRU-IUCAKERBSA-N	RK	InChI=1S/C12H26N6O3/c13-6-2-1-5-9(11(20)21)18-10(19)8(14)4-3-7-17-12(15)16/h8-9H,1-7,13-14H2,(H,18,19)(H,20,21)(H4,15,16,17)/t8-,9-/m0/s1	302.37320	L-arginyl-L-lysine	NCCCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O	Arginyl-Lysine		chebi:46761		hmdb	HMDB28714;	;reaxys	2391715;	;formula	C12H26N6O3
chebi:115810				N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		GQKMEBDXNYRVIF-GQIGUUNPSA-N	C22H35N3O4	405.532	InChI=1S/C22H35N3O4/c1-7-8-21(26)23-17-9-10-18-19(11-17)29-14-16(3)24(4)12-15(2)20(28-6)13-25(5)22(18)27/h9-11,15-16,20H,7-8,12-14H2,1-6H3,(H,23,26)/t15-,16+,20-/m1/s1	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C)C)OC)C		chebi:24995		lincs	LSM-27267;	;formula	C22H35N3O4
chebi:64781				3-heptaprenyl-sn-glycero-1-phosphate(2-)		646.87700	C38H63O6P	heptaprenylglyceryl phosphate(2-)	heptaprenylglycerophosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@H](O)COP([O-])([O-])=O	CVJYKALOCTYTRR-HNNRUBMXSA-L	1-heptaprenyl-glycero-3-phosphate	(2S)-3-{[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]oxy}-2-hydroxypropyl phosphate	heptaprenylglycerophosphate(1-)	InChI=1S/C38H65O6P/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-43-29-38(39)30-44-45(40,41)42/h15,17,19,21,23,25,27,38-39H,9-14,16,18,20,22,24,26,28-30H2,1-8H3,(H2,40,41,42)/p-2/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+/t38-/m0/s1	3-heptaprenyl-sn-glycero-1-phosphate	heptaprenylglyceryl phosphate		chebi:62643		formula	C38H63O6P
chebi:4753				ecothiopate		C9H23NO3PS	BJOLKYGKSZKIGU-UHFFFAOYSA-N	ecothiopate	Echothiophate	2-[(diethoxyphosphoryl)sulfanyl]-N,N,N-trimethylethanaminium	ecothiopatum	InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1	(2-diethoxyphosphinylthioethyl)trimethylammonium	256.32300	CCOP(=O)(OCC)SCC[N+](C)(C)C		chebi:36700	chebi:35267		wikipedia	Echothiophate;	;beilstein	1794025;	;kegg	C06975;	;formula	C9H23NO3PS;	;cas	6736-03-4;	;drugbank	DB01057
chebi:74875				dichlofluanid		N-(dichlorofluoromethylthio)-N-(dimethylsulfamoyl)-aniline	1,1-dichloro-N-((dimethylamino)sulfonyl)-1-fluoro-N-phenylmethanesulfenamide	N,N-dimethyl-N'-phenyl-N'-fluorodichloromethylthiosulfamide	dichlofluanide	Bayer 47531	333.23000	InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3	WURGXGVFSMYFCG-UHFFFAOYSA-N	N-(Dichlor-fluor-methyl-thio)-N',N'-dimethyl-N-phenylschwefel-saeurediamid	NSC 218451	N-(dichlorofluoromethylthio)-N',N'-dimethyl-N-phenylsulfamide	CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1	BAY 47531	N-{[dichloro(fluoro)methyl]sulfanyl}-N',N'-dimethyl-N-phenylsulfuric diamide	C9H11Cl2FN2O2S2				pesticides	dichlofluanid;	;kegg	C18820;	;formula	C9H11Cl2FN2O2S2;	;cas	1085-98-9;	;patent	US3285929	BE609868	US3341403;	;pmid	19680886	1864270	9325584	1991455	7758314;	;reaxys	2947992
chebi:122466				N-cyclohexyl-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[(4-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C22H31N3O5/c1-29-17-9-7-16(8-10-17)24-22(28)25-19-12-11-18(30-20(19)14-26)13-21(27)23-15-5-3-2-4-6-15/h7-12,15,18-20,26H,2-6,13-14H2,1H3,(H,23,27)(H2,24,25,28)/t18-,19-,20+/m0/s1	417.499	C22H31N3O5	COC1=CC=C(C=C1)NC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3CCCCC3	KHPOILJWMXIQKX-SLFFLAALSA-N				lincs	LSM-33909;	;formula	C22H31N3O5
chebi:51832				ATTO 635-7		C43H61ClN6O7S	9-(dimethylamino)-2,2,4,11,11-pentamethyl-1-{4-oxo-4-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]butyl}-2,11-dihydronaphtho[2,3-g]quinolinium perchlorate	ATTO 635 biotin derivative	841.49938	InChI=1S/C43H60N6O3S.ClHO4/c1-28-26-42(2,3)49(36-25-34-30(23-32(28)36)22-29-17-18-31(48(6)7)24-33(29)43(34,4)5)21-13-16-39(51)45-20-12-8-11-19-44-38(50)15-10-9-14-37-40-35(27-53-37)46-41(52)47-40;2-1(3,4)5/h17-18,22-26,35,37,40H,8-16,19-21,27H2,1-7H3,(H3-,44,45,46,47,50,51,52);(H,2,3,4,5)	[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(=O)NCCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)=c4cc3C(C)(C)c2c1	VNVBFUFXPWMSGY-UHFFFAOYSA-N				formula	C43H61ClN6O7S
chebi:95880				1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3C(F)(F)F)N=N2)[C@H](C)CO	526.553	InChI=1S/C24H33F3N6O4/c1-16-11-33(17(2)14-34)22(35)9-6-10-32-12-18(29-30-32)15-37-21(16)13-31(3)23(36)28-20-8-5-4-7-19(20)24(25,26)27/h4-5,7-8,12,16-17,21,34H,6,9-11,13-15H2,1-3H3,(H,28,36)/t16-,17+,21-/m0/s1	C24H33F3N6O4	DTQFALQSFDATTM-FVJLSDCUSA-N		chebi:24995		lincs	LSM-7259;	;formula	C24H33F3N6O4
chebi:33219		chebi:19866	chebi:31478		3,3'-dibromobisphenol A		Dibromobisphenol A	4,4'-(propane-2,2-diyl)bis(2-bromophenol)	386.07846	CKNCVRMXCLUOJI-UHFFFAOYSA-N	InChI=1S/C15H14Br2O2/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(19)12(17)8-10/h3-8,18-19H,1-2H3	C15H14Br2O2	2-bromo-4-[1-(3-bromo-4-hydroxyphenyl)-1-methylethyl]phenol	3,3'-Dibromobisphenol A	CC(C)(c1ccc(O)c(Br)c1)c1ccc(O)c(Br)c1				formula	C15H14Br2O2
chebi:64413				diorcinol		230.25920	Cc1cc(O)cc(Oc2cc(C)cc(O)c2)c1	InChI=1S/C14H14O3/c1-9-3-11(15)7-13(5-9)17-14-6-10(2)4-12(16)8-14/h3-8,15-16H,1-2H3	3,3'-dihydroxy-5,5'-dimethyldiphenyl ether	C14H14O3	SPCJQQBYWVGMQG-UHFFFAOYSA-N	3,3'-oxybis(5-methylphenol)		chebi:35618		pmid	20415462	19245260	20174687;	;formula	C14H14O3;	;reaxys	2272621
chebi:67789				Obtusallene X, (rel)-		OHASWVSPSQGKRD-MTXXWRRWSA-N	[H][C@@]12C[C@@H](O[C@@H](C)[C@@H](O)[C@H](Br)C[C@H](Br)[C@]([H])(C[C@H]1Cl)O2)C=C=CBr	523.48300	InChI=1S/C15H20Br3ClO3/c1-8-15(20)11(18)6-10(17)13-7-12(19)14(22-13)5-9(21-8)3-2-4-16/h3-4,8-15,20H,5-7H2,1H3/t2?,8-,9-,10-,11+,12+,13-,14+,15+/m0/s1	rel-(1R,3R,5S,6R,7R,9S,10S,12R)-7,9-Dibromo-3-[(1S)-3-bromopropadienyl]-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridecan-6-ol	C15H20Br3ClO3				chemspider	27026673;	;pmid	21338119;	;formula	C15H20Br3ClO3
chebi:101362				N-[(3,4-dichlorophenyl)methyl]-2-[(2R,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide		505.389	IBEFNTNFDPOULD-UIAACRFSSA-N	C21H23Cl2FN2O5S	InChI=1S/C21H23Cl2FN2O5S/c22-17-7-1-13(9-18(17)23)11-25-21(28)10-15-4-8-19(20(12-27)31-15)26-32(29,30)16-5-2-14(24)3-6-16/h1-3,5-7,9,15,19-20,26-27H,4,8,10-12H2,(H,25,28)/t15-,19+,20-/m1/s1	C1C[C@@H]([C@H](O[C@H]1CC(=O)NCC2=CC(=C(C=C2)Cl)Cl)CO)NS(=O)(=O)C3=CC=C(C=C3)F				lincs	LSM-12726;	;formula	C21H23Cl2FN2O5S
chebi:119060				3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]benzamide		C20H27FN4O3	CC(C)C1=CN(N=N1)CC[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	390.453	QKYXERGZTDIPLJ-YQVWRLOYSA-N	InChI=1S/C20H27FN4O3/c1-13(2)18-11-25(24-23-18)9-8-16-6-7-17(19(12-26)28-16)22-20(27)14-4-3-5-15(21)10-14/h3-5,10-11,13,16-17,19,26H,6-9,12H2,1-2H3,(H,22,27)/t16-,17+,19+/m0/s1				lincs	LSM-30509;	;formula	C20H27FN4O3
chebi:87989				(2R)-2-[(1R)-1-hydroxy-14-\{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl\}tetradecyl]hexacosanoate		C80H155O3	1165.088	(2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoate	C80 alpha-mycolate (l=19, m=14, n=13, p=23)	YNNVAJDZWYLBAO-KOOJLLMASA-M	InChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-40-46-52-58-64-70-78(80(82)83)79(81)71-65-59-53-47-41-35-39-45-51-57-63-69-77-73-76(77)68-62-56-50-44-38-34-33-37-43-49-55-61-67-75-72-74(75)66-60-54-48-42-36-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)/p-1/t74?,75?,76?,77?,78-,79-/m1/s1	C80 alpha-mycolate (C54/C26)	C(CCCCCC1C(C1)CCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCC2C(C2)CCCCCCCCCCCCCCCCCCCC		chebi:59835	chebi:87903		pmid	12055308;	;formula	C80H155O3
chebi:102044				LSM-13404		XYLRKRISJMFHFX-DIMUUIPOSA-N	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18-,20-,21+,22-/m0/s1	C25H35N3O6	C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC	473.563		chebi:24995		lincs	LSM-13404;	;formula	C25H35N3O6
chebi:108072				N-(2-bromo-4-methylphenyl)-5-ethyl-3-thiophenecarboxamide		C14H14BrNOS	324.237	ZUEIOSCQBDNEHP-UHFFFAOYSA-N	CCC1=CC(=CS1)C(=O)NC2=C(C=C(C=C2)C)Br	InChI=1S/C14H14BrNOS/c1-3-11-7-10(8-18-11)14(17)16-13-5-4-9(2)6-12(13)15/h4-8H,3H2,1-2H3,(H,16,17)				lincs	LSM-19449;	;formula	C14H14BrNOS
chebi:46703				geosmin		C12H22O	rel-(4R,4aR,8aS)-4,8a-dimethyloctahydronaphthalen-4a(2H)-ol	Geosmin		chebi:30879		beilstein	3536356;	;cas	16423-19-1;	;formula	C12H22O
chebi:126479				LSM-38043		CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4	InChI=1S/C22H24N2O4S/c1-2-6-16-9-11-17(12-10-16)22-19-13-23(14-21(26)24(19)20(22)15-25)29(27,28)18-7-4-3-5-8-18/h2-12,19-20,22,25H,13-15H2,1H3/t19-,20+,22-/m0/s1	GMPJODBFNFLBBI-VWPQPMDRSA-N	412.504	C22H24N2O4S				lincs	LSM-38043;	;formula	C22H24N2O4S
chebi:62757				alpha-curcumene		1-(1,5-dimethyl-4-hexenyl)-4-methylbenzene	VMYXUZSZMNBRCN-UHFFFAOYSA-N	aromatic curcumene	2-methyl-6-p-tolyl-2-heptene	InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3	ar-curcumene	202.33520	1-methyl-4-(6-methylhept-5-en-2-yl)benzene	CC(CCC=C(C)C)c1ccc(C)cc1	curcumene	C15H22	aryl-curcumene				cas	644-30-4;	;reaxys	8691909;	;formula	C15H22;	;metacyc	CPD-11391
chebi:85691				diacylglycerol 34:4		diacylglycerol (34:4)	DG(34:4)	588.9011	C37H64O5	[*]OCC(CO[*])O[*]		chebi:18035		formula	C37H64O5
chebi:107511				N4,N4-dimethyl-N1-(4-nitro-1,1-dioxo-2,5-dihydrothiophen-3-yl)benzene-1,4-diamine		InChI=1S/C12H15N3O4S/c1-14(2)10-5-3-9(4-6-10)13-11-7-20(18,19)8-12(11)15(16)17/h3-6,13H,7-8H2,1-2H3	CN(C)C1=CC=C(C=C1)NC2=C(CS(=O)(=O)C2)[N+](=O)[O-]	297.332	C12H15N3O4S	OHWVTHZEJBUEKL-UHFFFAOYSA-N		chebi:23665		lincs	LSM-18867;	;formula	C12H15N3O4S
chebi:70681				2beta-hydroxypomolic acid		2-epi-Tormentic acid	C30H48O5	InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19+,20+,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1	OXVUXGFZHDKYLS-VCFAZYFWSA-N	[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@H](O)[C@H](O)C2(C)C	488.69910				formula	C30H48O5
chebi:121202				1-anilino-3-ethylthiourea		C9H13N3S	InChI=1S/C9H13N3S/c1-2-10-9(13)12-11-8-6-4-3-5-7-8/h3-7,11H,2H2,1H3,(H2,10,12,13)	CCNC(=S)NNC1=CC=CC=C1	DPELBGAJWVGUJS-UHFFFAOYSA-N	195.286				lincs	LSM-32645;	;formula	C9H13N3S
chebi:50613				(S)-2-hydroxybutyric acid		(S)-2-hydroxybutanoic acid	L-2-hydroxybutyric acid	(2S)-2-hydroxybutanoic acid	104.10452	C4H8O3	InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1	L-alpha-hydroxybutyric acid	CC[C@H](O)C(O)=O	L-2-hydroxybutanoic acid	L-alpha-hydroxybutanoic acid	2-Hydroxybutyrate	2-Hydroxybutyric acid	AFENDNXGAFYKQO-VKHMYHEASA-N		chebi:1148		kegg	C05984;	;formula	C4H8O3;	;lipid_maps_instance	LMFA01050342;	;beilstein	1720940;	;reaxys	1720940;	;metacyc	CPD-3564
chebi:117161				N-(2-fluorophenyl)-2-[2-(4-thiazolyl)-1-benzimidazolyl]acetamide		C18H13FN4OS	KSOXYCXRFKLDEA-UHFFFAOYSA-N	InChI=1S/C18H13FN4OS/c19-12-5-1-2-6-13(12)21-17(24)9-23-16-8-4-3-7-14(16)22-18(23)15-10-25-11-20-15/h1-8,10-11H,9H2,(H,21,24)	352.387	C1=CC=C2C(=C1)N=C(N2CC(=O)NC3=CC=CC=C3F)C4=CSC=N4				lincs	LSM-28610;	;formula	C18H13FN4OS
chebi:106669				1-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		PIHZSTWBUFPGGZ-QINHECLXSA-N	C22H36N4O4	InChI=1S/C22H36N4O4/c1-14(2)23-22(28)24-17-8-9-19-18(10-17)21(27)26(6)12-20(29-7)15(3)11-25(5)16(4)13-30-19/h8-10,14-16,20H,11-13H2,1-7H3,(H2,23,24,28)/t15-,16-,20+/m1/s1	420.546	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-18027;	;formula	C22H36N4O4
chebi:58075				2-hydroxy-4-oxobutane-1,2,4-tricarboxylate		InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/p-3	2-hydroxy-4-oxobutane-1,2,4-tricarboxylate	217.10980	RQMCNDRMPZBEOD-UHFFFAOYSA-K	OC(CC([O-])=O)(CC(=O)C([O-])=O)C([O-])=O	C7H5O8		chebi:27092		formula	C7H5O8
chebi:120896				3-[5-(4-fluorophenyl)-7-phenyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-1-propanol		DHFFKOLWNNHQHQ-UHFFFAOYSA-N	C20H19FN4O	InChI=1S/C20H19FN4O/c21-16-10-8-14(9-11-16)17-13-18(15-5-2-1-3-6-15)25-20(22-17)23-19(24-25)7-4-12-26/h1-3,5-6,8-11,13,18,26H,4,7,12H2,(H,22,23,24)	C1=CC=C(C=C1)C2C=C(N=C3N2NC(=N3)CCCO)C4=CC=C(C=C4)F	350.390				lincs	LSM-32339;	;formula	C20H19FN4O
chebi:76085				2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphocholine		FTLVGMFFHDRYDI-APPDJCNMSA-N	2-docosahexaenoyllysophosphatidylcholine	InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)38-29(27-32)28-37-39(34,35)36-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-/t29-/m1/s1	(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate	567.69430	C30H50NO7P	LPC[0:0/22:6(omega-3)]	2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C		chebi:131987		formula	C30H50NO7P
chebi:93594				2,2-dimethylpropanoic acid [(2S)-2-[(3S,9R,10R)-16-[[anilino(oxo)methyl]amino]-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-12-yl]propyl] ester		C40H53FN4O8S	JYLJYHDOXFQHEK-WVEXKQSWSA-N	InChI=1S/C40H53FN4O8S/c1-27-24-45(28(2)26-52-38(47)40(4,5)6)37(46)34-23-32(43-39(48)42-31-14-9-8-10-15-31)18-21-35(34)53-29(3)13-11-12-22-51-36(27)25-44(7)54(49,50)33-19-16-30(41)17-20-33/h8-10,14-21,23,27-29,36H,11-13,22,24-26H2,1-7H3,(H2,42,43,48)/t27-,28+,29+,36+/m1/s1	768.937	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)COC(=O)C(C)(C)C)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F		chebi:24995		lincs	LSM-4048;	;formula	C40H53FN4O8S
chebi:122979				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C1COCCN1C(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	HOUMZMKGURXYQW-QXPQREGVSA-N	InChI=1S/C24H27N3O6/c28-14-21-23-19(11-17(32-21)12-22(29)27-6-8-31-9-7-27)18-10-16(3-4-20(18)33-23)26-24(30)15-2-1-5-25-13-15/h1-5,10,13,17,19,21,23,28H,6-9,11-12,14H2,(H,26,30)/t17-,19+,21+,23-/m1/s1	453.489	C24H27N3O6				lincs	LSM-34422;	;formula	C24H27N3O6
chebi:30288				stibane		stibane	124.78382	antimony trihydride	[SbH3]	OUULRIDHGPHMNQ-UHFFFAOYSA-N	trihydridoantimony	H3Sb	stibine	[H][Sb]([H])[H]	InChI=1S/Sb.3H	SbH3	Antimonwasserstoff				cas	7803-52-3;	;gmelin	795;	;molbase	1658;	;formula	H3Sb
chebi:82201				Difenoxuron		COc1ccc(Oc2cccc(NC(=O)N(C)C)c2)cc1	YJVUGZMEFMKALF-UHFFFAOYSA-N	286.32570	C16H18N2O3	InChI=1S/C16H18N2O3/c1-18(2)16(19)17-12-5-4-6-15(11-12)21-14-9-7-13(20-3)8-10-14/h4-11H,1-3H3,(H,17,19)		chebi:35618		cas	14214-32-5;	;kegg	C19076;	;formula	C16H18N2O3
chebi:122936				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=C5F	InChI=1S/C29H30FN3O6/c1-37-20-9-6-18(7-10-20)32-29(36)33-19-8-11-25-22(12-19)23-13-21(38-26(16-34)28(23)39-25)14-27(35)31-15-17-4-2-3-5-24(17)30/h2-12,21,23,26,28,34H,13-16H2,1H3,(H,31,35)(H2,32,33,36)/t21-,23-,26-,28+/m0/s1	C29H30FN3O6	CTJBWDZBZUSCES-ZVMBZZGVSA-N	535.565				lincs	LSM-34379;	;formula	C29H30FN3O6
chebi:120072				LSM-31515		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NCC4=CC=C(C=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C35H42N4O5/c1-23-19-39(24(2)21-40)34(41)33-32(29-12-8-9-13-30(29)38(33)4)28-11-7-6-10-26(28)22-44-31(23)20-37(3)35(42)36-18-25-14-16-27(43-5)17-15-25/h6-17,23-24,31,40H,18-22H2,1-5H3,(H,36,42)/t23-,24+,31-/m1/s1	C35H42N4O5	GHOSBDATJBJZOG-ULPIOCOXSA-N	598.733		chebi:46867		lincs	LSM-31515;	;formula	C35H42N4O5
chebi:100901				2-[(1R,3S,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	547.641	PHBUKTREHITDBU-NOGZMFEUSA-N	C27H34FN3O6S	InChI=1S/C27H34FN3O6S/c28-18-4-7-21(8-5-18)38(34,35)30-19-6-9-24-22(14-19)23-15-20(36-25(17-32)27(23)37-24)16-26(33)29-10-13-31-11-2-1-3-12-31/h4-9,14,20,23,25,27,30,32H,1-3,10-13,15-17H2,(H,29,33)/t20-,23+,25+,27-/m0/s1		chebi:35358		lincs	LSM-12275;	;formula	C27H34FN3O6S
chebi:96069				N-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		513.627	InChI=1S/C28H39N3O6/c1-19-16-31(20(2)18-32)27(34)23-14-21(6-11-28(35)9-4-5-10-28)15-29-25(23)37-24(19)17-30(3)26(33)22-7-12-36-13-8-22/h14-15,19-20,22,24,32,35H,4-5,7-10,12-13,16-18H2,1-3H3/t19-,20+,24-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	FLFHXFOLABGIIH-JXALWOEJSA-N	C28H39N3O6		chebi:35618		lincs	LSM-7448;	;formula	C28H39N3O6
chebi:48664				xylo-hexos-2-ulose		sorbosone	C6H10O6	xylo-hexosulose	rel-(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexanal	xylo-hexos-2-ulose				cas	25990-59-4;	;formula	C6H10O6
chebi:123440				1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)ethanone		YYCYXEXMCIMKLK-UHFFFAOYSA-N	C16H13N3O3S	InChI=1S/C16H13N3O3S/c20-12(11-4-5-13-14(9-11)22-8-7-21-13)10-23-16-18-17-15-3-1-2-6-19(15)16/h1-6,9H,7-8,10H2	C1COC2=C(O1)C=CC(=C2)C(=O)CSC3=NN=C4N3C=CC=C4	327.359				lincs	LSM-34882;	;formula	C16H13N3O3S
chebi:113187				5-bromo-N-[6-[[(5-bromo-2-furanyl)-oxomethyl]amino]-2-pyridinyl]-2-furancarboxamide		C1=CC(=NC(=C1)NC(=O)C2=CC=C(O2)Br)NC(=O)C3=CC=C(O3)Br	455.057	KMMMDHBBWZTACE-UHFFFAOYSA-N	InChI=1S/C15H9Br2N3O4/c16-10-6-4-8(23-10)14(21)19-12-2-1-3-13(18-12)20-15(22)9-5-7-11(17)24-9/h1-7H,(H2,18,19,20,21,22)	C15H9Br2N3O4				lincs	LSM-24598;	;formula	C15H9Br2N3O4
chebi:127036				cyclopentyl-[(8S,9R,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		InChI=1S/C26H37N3O2/c1-27(2)15-7-8-20-11-13-21(14-12-20)25-23-18-28(26(31)22-9-3-4-10-22)16-5-6-17-29(23)24(25)19-30/h11-14,22-25,30H,3-6,9-10,15-19H2,1-2H3/t23-,24+,25-/m1/s1	RUEQMWBYCIOYOY-DSNGMDLFSA-N	CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)C4CCCC4	C26H37N3O2	423.592				lincs	LSM-38599;	;formula	C26H37N3O2
chebi:75283				miltefosine		CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C	miltefosina	407.56800	monohexadecylphosphocholine	monohexadecylphosphorylcholine	Hexadecylphosphocholine	miltefosine	InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3	Hexadecylphosphorylcholine	C21H46NO4P	PQLXHQMOHUQAKB-UHFFFAOYSA-N	miltefosinum		chebi:36700	chebi:16247		wikipedia	Miltefosine;	;kegg	D02494;	;formula	C21H46NO4P;	;cas	58066-85-6;	;pmid	23601234	23729024	23673723	23811261	22385017	23890327	23871798	23243111	23165465	23468121	23136856	23740007	23239091	23811637	22935677	23738749	23434530	22995097	23723490	23434716	23861311	23199340	23930349;	;reaxys	3690495
chebi:15669		chebi:12871	chebi:12879	chebi:27072	chebi:10955		trans-cinnamate		trans-cinnamate	WBYWAXJHAXSJNI-VOTSOKGWSA-M	147.15068	(2E)-3-phenylprop-2-enoate	C9H7O2	InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6+	[O-]C(=O)\\C=C\\c1ccccc1		chebi:23248		beilstein	3904521;	;kegg	C00423;	;gmelin	328658;	;formula	C9H7O2
chebi:102297				N-[(2S,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-1,3-benzodioxole-5-carboxamide		OHHWUSSTVAUIQP-NRYAXDJKSA-N	509.552	CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5)C(=O)N2C	C27H31N3O7	InChI=1S/C27H31N3O7/c1-3-10-28-25(31)13-18-6-7-20-24(37-18)14-34-21-9-5-17(12-19(21)27(33)30(20)2)29-26(32)16-4-8-22-23(11-16)36-15-35-22/h4-5,8-9,11-12,18,20,24H,3,6-7,10,13-15H2,1-2H3,(H,28,31)(H,29,32)/t18-,20+,24-/m0/s1				lincs	LSM-13650;	;formula	C27H31N3O7
chebi:81140				Sugeonol		C15H22O2	234.33400	InChI=1S/C15H22O2/c1-8-5-6-10-13(17)12-9(2)11(16)7-15(8,12)14(10,3)4/h8,10,13,17H,5-7H2,1-4H3/t8-,10-,13+,15?/m1/s1	C[C@@H]1CC[C@@H]2[C@H](O)C3=C(C)C(=O)CC13C2(C)C	BOBZQUWDNGGBHD-PYXYLQBXSA-N				kegg	C17504;	;formula	C15H22O2
chebi:95447				N-[(2R,4aR,12aS)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-pyrazinecarboxamide		C28H35N5O5	521.609	InChI=1S/C28H35N5O5/c1-33-23-9-8-20(14-26(34)31-15-18-5-3-2-4-6-18)38-25(23)17-37-24-10-7-19(13-21(24)28(33)36)32-27(35)22-16-29-11-12-30-22/h7,10-13,16,18,20,23,25H,2-6,8-9,14-15,17H2,1H3,(H,31,34)(H,32,35)/t20-,23-,25-/m1/s1	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=NC=CN=C4)CC(=O)NCC5CCCCC5	KUAQBUHJEIVZQC-QFZRFWILSA-N		chebi:37622		lincs	LSM-6826;	;formula	C28H35N5O5
chebi:59358				cefotetan(2-)		[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C([O-])=O)OC)C([O-])=O	SRZNHPXWXCNNDU-IXOPCIAXSA-L	cefotetan dianion	InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/p-2/b12-6-/t13?,15-,17+/m1/s1	(6R,7S)-7-({[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	7beta-({[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylate	573.60300	C17H15N7O8S4		chebi:28965		beilstein	5701969;	;formula	C17H15N7O8S4
chebi:68668				legionaminate(1+)		legionaminate cation	251.25700	[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1[NH3+])C([O-])=O)[C@H]([NH3+])[C@@H](C)O	(6S)-5-ammonio-6-[(1R,2R)-1-ammonio-2-hydroxypropyl]-3,5-dideoxy-alpha-L-threo-hex-2-ulopyranosonate	legionaminate	5,7-diammmonio-3,5,7,9-tetradeoxy-D-glycero-D-galacto-non-2-ulosonate	(6S)-5-azaniumyl-6-[(1R,2R)-1-azaniumyl-2-hydroxypropyl]-3,5-dideoxy-alpha-L-threo-hex-2-ulopyranosonate	ZFZFJUIKYIVPNP-OWTNSLFHSA-O	InChI=1S/C9H18N2O6/c1-3(12)5(10)7-6(11)4(13)2-9(16,17-7)8(14)15/h3-7,12-13,16H,2,10-11H2,1H3,(H,14,15)/p+1/t3-,4+,5-,6-,7+,9+/m1/s1	C9H19N2O6				formula	C9H19N2O6
chebi:50953				4,4'-diarsene-1,2-diylbis(2-aminophenol)		ZCZNGRXPMRPERV-UHFFFAOYSA-N	Nc1cc(ccc1O)[As]=[As]c1ccc(O)c(N)c1	4,4'-diarsene-1,2-diylbis(2-aminophenol)	C12H12As2N2O2	InChI=1S/C12H12As2N2O2/c15-9-5-7(1-3-11(9)17)13-14-8-2-4-12(18)10(16)6-8/h1-6,17-18H,15-16H2	366.07916				gmelin	333676;	;formula	C12H12As2N2O2
chebi:65884				Euphorbia diterpenoid 2		(2S,3S,3aR,4R,4aR,5R,8S,8aR,9S,10R,10aR)-3,5,10a-tris(acetyloxy)-9,10-dihydroxy-2,9-dimethyl-8-(prop-1-en-2-yl)-2,3,3a,4,5,8,8a,9,10,10a-decahydro-1H-10,4a-(epoxymethano)benzo[f]azulen-4-yl pyridine-3-carboxylate	[H][C@]12[C@@H](OC(C)=O)[C@@H](C)C[C@]1(OC(C)=O)[C@]1(O)OC[C@]3([C@H](OC(C)=O)C=C[C@H](C(C)=C)[C@@]3([H])[C@]1(C)O)[C@@H]2OC(=O)c1cccnc1	C32H39NO11	613.65220	JWNQQMAJTFWUKZ-PJWNUARVSA-N	InChI=1S/C32H39NO11/c1-16(2)22-10-11-23(41-18(4)34)30-15-40-32(39,29(7,38)26(22)30)31(44-20(6)36)13-17(3)25(42-19(5)35)24(31)27(30)43-28(37)21-9-8-12-33-14-21/h8-12,14,17,22-27,38-39H,1,13,15H2,2-7H3/t17-,22+,23+,24+,25-,26-,27+,29-,30+,31+,32+/m0/s1		chebi:47622	chebi:37407	chebi:38131		pmid	12808253;	;formula	C32H39NO11;	;reaxys	9460756
chebi:72658				11-oxo-ent-cassa-12,15-dien-3alpha-ol		YIBIQGNVXNLHOE-MFKVJZQJSA-N	InChI=1S/C20H30O2/c1-6-13-11-15(21)18-14(12(13)2)7-8-16-19(3,4)17(22)9-10-20(16,18)5/h6,11-12,14,16-18,22H,1,7-10H2,2-5H3/t12-,14-,16-,17-,18+,20-/m1/s1	11-keto-ent-cassa-12,15-dien-3alpha-ol	3alpha-hydroxy-11-oxo-ent-cassa-12,15-diene	302.45100	[H][C@]12CC[C@]3([H])C(C)(C)[C@H](O)CC[C@@]3(C)[C@]1([H])C(=O)C=C(C=C)[C@H]2C	3alpha-hydroxy-11-keto-ent-cassa-12,15-diene	(1S,4aR,4bR,7R,8aS,10aR)-7-hydroxy-1,4b,8,8-tetramethyl-2-vinyl-4a,4b,5,6,7,8,8a,9,10,10a-decahydrophenanthren-4(1H)-one	C20H30O2	(1S,4aR,4bR,7R,8aS,10aR)-2-ethenyl-7-hydroxy-1,4b,8,8-tetramethyl-4a,4b,5,6,7,8,8a,9,10,10a-decahydrophenanthren-4(1H)-one		chebi:51689	chebi:35681		formula	C20H30O2
chebi:104169				N,N-dimethyl-2-(2-naphthalenyloxy)ethanamine		CN(C)CCOC1=CC2=CC=CC=C2C=C1	215.291	C14H17NO	ZGSQBSCXVDPEMV-UHFFFAOYSA-N	InChI=1S/C14H17NO/c1-15(2)9-10-16-14-8-7-12-5-3-4-6-13(12)11-14/h3-8,11H,9-10H2,1-2H3				lincs	LSM-15533;	;formula	C14H17NO
chebi:116254				2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c][1]benzopyran-2-yl)oxy]acetic acid ethyl ester		CCOC(=O)COC1=C(C=C2C(=C1)C3=C(CCCC3)C(=O)O2)C	C18H20O5	XKLZQYJZLXDQHE-UHFFFAOYSA-N	316.349	InChI=1S/C18H20O5/c1-3-21-17(19)10-22-15-9-14-12-6-4-5-7-13(12)18(20)23-16(14)8-11(15)2/h8-9H,3-7,10H2,1-2H3				lincs	LSM-27709;	;formula	C18H20O5
chebi:57436				(3S,5S)-3,5-diammoniohexanoate		InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5-/m0/s1	(3S,5S)-3,5-diazaniumylhexanoate	C6H15N2O2	147.19550	NGDLSXMSQYUVSJ-WHFBIAKZSA-O	(3S,5S)-3,5-diaminohexanoate	C[C@H]([NH3+])C[C@H]([NH3+])CC([O-])=O				formula	C6H15N2O2
chebi:9442		chebi:68052		tephrosin		410.41660	C23H22O7	AQBZCCQCDWNNJQ-AUSIDOKSSA-N	(7aR,13aR)-7a-hydroxy-9,10-dimethoxy-3,3-dimethyl-13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one	(7aR,13aR)-13,13a-dihydro-7a-hydroxy-9,10-dimethoxy-3,3-dimethyl-3H-bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(7aH)-one	[H][C@@]12COc3cc(OC)c(OC)cc3[C@]1(O)C(=O)c1ccc3OC(C)(C)C=Cc3c1O2	deguelinol I	hydroxydeguelin	InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1	Tephrosin		chebi:3992	chebi:72581	chebi:35618		wikipedia	Tephrosin;	;metacyc	CPD-12165;	;kegg	C10535;	;formula	C23H22O7	410.41660;	;lipid_maps_instance	LMPK12060047;	;cas	76-80-2;	;patent	GB437171	DE19707178	GB350897;	;pmid	17830264	20572190	21966156	22970736	22123175	21452840	22237680;	;knapsack	C00002578;	;reaxys	5661956
chebi:6682				mangiferin		Alpizarin	Chinonin	InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c(O)cc2oc3cc(O)c(O)cc3c(=O)c2c1O	2-beta-D-glucopyranosyl-1,3,6,7-tetrahydroxy-9H-xanthen-9-one	(1S)-1,5-anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)-D-glucitol	Aphloiol	C19H18O11	Mangiferin	AEDDIBAIWPIIBD-ZJKJAXBQSA-N	Chinomin	422.33962	Hedysarid		chebi:51149		wikipedia	Mangiferin;	;beilstein	65853;	;kegg	C10077;	;formula	C19H18O11;	;cas	4773-96-0;	;pmid	15182859	12377236	11978432	10705751	12951446;	;knapsack	C00002962;	;reaxys	65853
chebi:106094				LSM-17455		502.625	C26H34N2O6S	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)CC3=CC=C(C=C3)C(=O)O)C)[C@@H](C)CO	InChI=1S/C26H34N2O6S/c1-5-6-20-9-12-25-23(13-20)34-24(18(2)14-28(19(3)17-29)35(25,32)33)16-27(4)15-21-7-10-22(11-8-21)26(30)31/h5-13,18-19,24,29H,14-17H2,1-4H3,(H,30,31)/t18-,19-,24-/m0/s1	HCERARMSZYIAOP-JXQFQVJHSA-N		chebi:22723		lincs	LSM-17455;	;formula	C26H34N2O6S
chebi:95965				(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(2-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C28H36N4O4/c1-20-16-32(21(2)19-33)27(34)24-14-22(9-12-28(35)10-5-6-11-28)15-30-26(24)36-25(20)18-31(3)17-23-8-4-7-13-29-23/h4,7-8,13-15,20-21,25,33,35H,5-6,10-11,16-19H2,1-3H3/t20-,21-,25-/m1/s1	C28H36N4O4	492.611	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO	UQYDBQHFUBHFMT-DNRQZRRGSA-N				lincs	LSM-7344;	;formula	C28H36N4O4
chebi:102470				2,2,2-trifluoro-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		BGDCTPQGAPJUMB-AHIWAGSCSA-N	467.505	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C19H28F3N3O5S/c1-12-8-23-13(2)10-30-16-7-14(24-31(27,28)11-19(20,21)22)5-6-15(16)18(26)25(3)9-17(12)29-4/h5-7,12-13,17,23-24H,8-11H2,1-4H3/t12-,13+,17-/m0/s1	C19H28F3N3O5S		chebi:24995		lincs	LSM-13820;	;formula	C19H28F3N3O5S
chebi:70716				cis-tetradec-5-enoic acid		AFGUVBVUFZMJMX-KTKRTIGZSA-N	InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h9-10H,2-8,11-13H2,1H3,(H,15,16)/b10-9-	C14H26O2	(5Z)-tetradec-5-enoic acid	226.35500	cis-5-tetradecenoic acid	CCCCCCCC\\C=C/CCCC(O)=O	(Z)-5-tetradecenoic acid		chebi:15904	chebi:25413	chebi:36004		reaxys	2501528;	;formula	C14H26O2
chebi:3737				cleistanthin A		540.51530	FCOQWUOWHWHTJP-DZXBDMBVSA-N	InChI=1S/C28H28O11/c1-31-18-8-14-15(9-19(18)32-2)25(39-28-24(29)26(34-4)21(33-3)11-36-28)16-10-35-27(30)23(16)22(14)13-5-6-17-20(7-13)38-12-37-17/h5-9,21,24,26,28-29H,10-12H2,1-4H3/t21-,24-,26+,28+/m1/s1	CO[C@@H]1CO[C@@H](Oc2c3COC(=O)c3c(-c3ccc4OCOc4c3)c3cc(OC)c(OC)cc23)[C@H](O)[C@H]1OC	Ciba Go. 4350	cleistanthin	9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1,3-dihydronaphtho[2,3-c]furan-4-yl 3,4-di-O-methyl-beta-D-xylopyranoside	C28H28O11		chebi:84406		kegg	C10548;	;formula	C28H28O11;	;cas	25047-48-7;	;patent	US2012029179	EP2393779;	;pmid	22471465	1506455	14600376	5109270	25298685	22787347	6471818	10648905	22529475	22351983	24929344	5498901	25316991	22701286	21969796	17404921	17212028	10608617	16450297	25040437	22754257;	;knapsack	C00002590;	;reaxys	5194207
chebi:67382				pterolinus B		C16H14O4	COc1cc2oc(c(C)c2cc1O)-c1ccc(O)cc1	InChI=1S/C16H14O4/c1-9-12-7-13(18)15(19-2)8-14(12)20-16(9)10-3-5-11(17)6-4-10/h3-8,17-18H,1-2H3	2-(4-hydroxyphenyl)-6-methoxy-3-methyl-1-benzofuran-5-ol	270.28000	CQFHUONRLJIEPG-UHFFFAOYSA-N		chebi:35618		cas	1297315-12-8;	;reaxys	21548608;	;formula	C16H14O4;	;pmid	21488654
chebi:48969				(2R,3R)-2,3-dihydroxy-2,3-dihydrobenzoic acid		(5R,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid	InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/t5-,6-/m1/s1	INCSWYKICIYAHB-PHDIDXHHSA-N	156.13602	O[C@@H]1C=CC=C([C@H]1O)C(O)=O	C7H8O4		chebi:15941		beilstein	2937648;	;formula	C7H8O4
chebi:93086				[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine		285.468	C20H31N	InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18-,19-,20+/m0/s1	JVVXZOOGOGPDRZ-SLFFLAALSA-N	CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CN)C				lincs	LSM-3383;	;formula	C20H31N
chebi:83154				1,4-bis(diphospho)-1D-myo-inositol tetrakisphosphate		819.99510	2,3,5,6-tetrakis-O-phosphono-1D-myo-inositol 1,4-bis[trihydrogen (diphosphate)]	C6H20O30P8	JPRSGEHICBPFDB-RTPHHQFDSA-N	Bis(1,4)-diphosphoinositol tetrakisphosphate	OP(O)(=O)O[C@H]1[C@@H](OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(=O)OP(O)(O)=O	InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)6(34-44(27,28)36-42(22,23)24)4(32-40(16,17)18)3(31-39(13,14)15)5(1)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5+,6+/m1/s1	(1R,2R,3R,4R,5R,6S)-2,3,5,6-tetrakis(phosphonooxy)cyclohexane-1,4-diyl bis[trihydrogen (diphosphate)]		chebi:14178		cas	148077-19-4;	;formula	C6H20O30P8
chebi:91492				3-[[2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxoethyl]hydrazo]-3-oxo-2-phenylpropanoic acid (phenylmethyl) ester		441.478	C23H27N3O6	MNZQMCZAJPXZMM-UHFFFAOYSA-N	InChI=1S/C23H27N3O6/c1-23(2,3)32-22(30)24-14-18(27)25-26-20(28)19(17-12-8-5-9-13-17)21(29)31-15-16-10-6-4-7-11-16/h4-13,19H,14-15H2,1-3H3,(H,24,30)(H,25,27)(H,26,28)	CC(C)(C)OC(=O)NCC(=O)NNC(=O)C(C1=CC=CC=C1)C(=O)OCC2=CC=CC=C2		chebi:33308		lincs	LSM-1262;	;formula	C23H27N3O6
chebi:105208				LSM-16571		403.227	XOHFTEIFSNIWHX-UHFFFAOYSA-N	CC(=O)C1C(N(C(=O)C1=O)C2=NC=C(C=C2)Br)C3=CC=C(C=C3)OC	C18H15BrN2O4	InChI=1S/C18H15BrN2O4/c1-10(22)15-16(11-3-6-13(25-2)7-4-11)21(18(24)17(15)23)14-8-5-12(19)9-20-14/h3-9,15-16H,1-2H3				lincs	LSM-16571;	;formula	C18H15BrN2O4
chebi:82176				Cypromid		InChI=1S/C10H9Cl2NO/c11-8-4-3-7(5-9(8)12)13-10(14)6-1-2-6/h3-6H,1-2H2,(H,13,14)	230.09100	Clc1ccc(NC(=O)C2CC2)cc1Cl	C10H9Cl2NO	PLQDLOBGKJCDSZ-UHFFFAOYSA-N		chebi:13248		cas	2759-71-9;	;kegg	C19049;	;formula	C10H9Cl2NO
chebi:34471				6-hydroxyflavanone		Oc1ccc2OC(CC(=O)c2c1)c1ccccc1	XYHWPQUEOOBIOW-UHFFFAOYSA-N	C15H12O3	InChI=1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2	6-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one	6-Hydroxyflavanone	240.25398		chebi:38748		cas	4250-77-5;	;beilstein	87354;	;kegg	C14221;	;pmid	24722342	25447420	22790704	18379084	23027370;	;formula	C15H12O3
chebi:75887				beta-L-fucoside		C[C@@H]1O[C@H](O[*])[C@@H](O)[C@H](O)[C@@H]1O	C6H11O5R	163.14850	beta-L-fucosides				formula	C6H11O5R
chebi:51483				(1-fluorovinyl)lithium		YFYSTVUGDGJJJQ-UHFFFAOYSA-N	C2H2FLi	51.97668	(1-fluoroethenyl)lithium	[H]C([H])=C([Li])F	InChI=1S/C2H2F.Li/c1-2-3;/h1H2;				beilstein	4123679;	;formula	C2H2FLi
chebi:35347		chebi:20240	chebi:1715		3alpha-sterol		3alpha-Hydroxysteroid	3alpha-hydroxysteroids	3alpha-sterols		chebi:36835		kegg	C03072;	;formula	
chebi:9189				Solanocapsine		430.667	Solanocapsine	C[C@H]1CN[C@@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](N)CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@]2(O)C1	ZPTJKUUQUDRHTL-QAQRTNARSA-N	C27H46N2O2	InChI=1S/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26+,27+/m1/s1				cas	639-86-1;	;kegg	C10821;	;knapsack	C00002263;	;formula	C27H46N2O2
chebi:93751				N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[(2-methyl-4-thieno[3,2-d]pyrimidinyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide		CC1=NC2=C(C(=N1)NC3=NNC4=C3CN(C4(C)C)C(=O)N[C@H](CN(C)C)C5=CC=CC=C5)SC=C2	AYCPARAPKDAOEN-LJQANCHMSA-N	490.626	C25H30N8OS	InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1				lincs	LSM-4254;	;formula	C25H30N8OS
chebi:116289				5,5-dimethyl-2-[(4-phenylphenyl)hydrazinylidene]cyclohexane-1,3-dione		MLOFCFMKIBGBRP-UHFFFAOYSA-N	InChI=1S/C20H20N2O2/c1-20(2)12-17(23)19(18(24)13-20)22-21-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,21H,12-13H2,1-2H3	320.386	C20H20N2O2	CC1(CC(=O)C(=NNC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)C1)C				lincs	LSM-27744;	;formula	C20H20N2O2
chebi:65991				guttiferone F		C38H50O6	QDKLRKZQSOQWJQ-LPEHXNHASA-N	CC(C)=CC[C@H](C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O)C(C)=C	(1R,5R,7R)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methylbut-2-en-1-yl)-5-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]bicyclo[3.3.1]non-3-ene-2,9-dione	InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-40,42H,7,13,15,18,20-21H2,1-6,8-10H3/t27-,28-,37-,38+/m1/s1	602.80000		chebi:22726		chemspider	10282668;	;pmid	17960072	18322848	20681570	9917299;	;formula	C38H50O6;	;reaxys	4731414
chebi:110369				2-[(1S,3S,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		C28H35N3O6	InChI=1S/C28H35N3O6/c1-35-20-9-6-17(7-10-20)15-29-26(33)14-21-13-23-22-12-19(31-28(34)30-18-4-2-3-5-18)8-11-24(22)37-27(23)25(16-32)36-21/h6-12,18,21,23,25,27,32H,2-5,13-16H2,1H3,(H,29,33)(H2,30,31,34)/t21-,23+,25-,27-/m0/s1	WDVMFXWGGYMVKP-HFFYFMGZSA-N	509.595	COC1=CC=C(C=C1)CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5				lincs	LSM-21818;	;formula	C28H35N3O6
chebi:102161				LSM-13520		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@@H](C)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C35H42N4O4/c1-23-19-39(24(2)21-40)34(41)33-32(29-17-11-12-18-30(29)38(33)5)28-16-10-9-15-27(28)22-43-31(23)20-37(4)35(42)36-25(3)26-13-7-6-8-14-26/h6-18,23-25,31,40H,19-22H2,1-5H3,(H,36,42)/t23-,24-,25-,31-/m0/s1	C35H42N4O4	WVFRUYXRTWIHMU-OSYMNAPVSA-N	582.734		chebi:46867		lincs	LSM-13520;	;formula	C35H42N4O4
chebi:86311				KGKGKGKGKGENPVVAFFKNIVTPRTP		LysGlyLysGlyLysGlyLysGlyLysGlyGluAsnProValValAlaPhePheLysAsnIleValThrProArgThrPro	C130H217N39O33	2854.35550	[KG]5-ENPVVAFFKNIVTPRTP	InChI=1S/C130H217N39O33/c1-12-73(8)105(125(197)163-104(72(6)7)124(196)166-107(76(11)171)127(199)168-59-33-46-91(168)120(192)156-85(45-31-57-143-130(141)142)116(188)165-106(75(10)170)128(200)169-60-34-48-93(169)129(201)202)164-119(191)89(63-95(139)173)159-114(186)84(44-24-30-56-136)155-117(189)88(62-78-37-17-14-18-38-78)158-118(190)87(61-77-35-15-13-16-36-77)157-108(180)74(9)149-122(194)102(70(2)3)162-123(195)103(71(4)5)161-121(193)92-47-32-58-167(92)126(198)90(64-96(140)174)160-115(187)86(49-50-94(138)172)154-101(179)69-148-113(185)83(43-23-29-55-135)153-100(178)68-147-112(184)82(42-22-28-54-134)152-99(177)67-146-111(183)81(41-21-27-53-133)151-98(176)66-145-110(182)80(40-20-26-52-132)150-97(175)65-144-109(181)79(137)39-19-25-51-131/h13-18,35-38,70-76,79-93,102-107,170-171H,12,19-34,39-69,131-137H2,1-11H3,(H2,138,172)(H2,139,173)(H2,140,174)(H,144,181)(H,145,182)(H,146,183)(H,147,184)(H,148,185)(H,149,194)(H,150,175)(H,151,176)(H,152,177)(H,153,178)(H,154,179)(H,155,189)(H,156,192)(H,157,180)(H,158,190)(H,159,186)(H,160,187)(H,161,193)(H,162,195)(H,163,197)(H,164,191)(H,165,188)(H,166,196)(H,201,202)(H4,141,142,143)/t73?,74-,75?,76?,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,102-,103-,104-,105-,106-,107-/m0/s1	K G K G K G K G K G E N P V V A F F K N I V T P R T P	IUSCJRPIOPRBRJ-GELIOPLUSA-N	Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-Ala-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro	CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(O)=O	L-lysylglycyl-L-lysylglycyl-L-lysylglycyl-L-lysylglycyl-L-lysylglycyl-L-glutaminyl-L-asparaginyl-L-prolyl-L-valyl-L-valyl-L-alanyl-L-phenylalanyl-L-phenylalanyl-L-lysyl-L-asparaginyl-L-isoleucyl-L-valyl-L-threonyl-L-prolyl-L-arginyl-L-threonyl-L-proline		chebi:15841		pmid	26082772;	;formula	C130H217N39O33
chebi:108143				4-[[5-[(3,4-dichlorophenyl)methylthio]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine		NCTPFNXFPVJBQH-UHFFFAOYSA-N	435.372	InChI=1S/C20H20Cl2N4OS/c21-17-7-6-15(12-18(17)22)14-28-20-24-23-19(13-25-8-10-27-11-9-25)26(20)16-4-2-1-3-5-16/h1-7,12H,8-11,13-14H2	C1COCCN1CC2=NN=C(N2C3=CC=CC=C3)SCC4=CC(=C(C=C4)Cl)Cl	C20H20Cl2N4OS				lincs	LSM-19520;	;formula	C20H20Cl2N4OS
chebi:67860				pescaprein XXX		1223.47990	C61H106O24	(11S)-jalapinolic acid 11-O-alpha-L-rhamnopyranosyl-(1->3)-4-O-[3-O-(2S-methylbutanoyl)-alpha-L-rhamnopyranosyl-(1->4)]-O-[2-O-n-decanoyl]-alpha-L-rhamnopyranosyl-(1->4)-O-alpha-L-rhamnopyranosyl-(1->2)-O-beta-D-fucopyranoside-(1,2''-lactone)	CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]3[C@@H]2O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(=O)[C@@H](C)CC)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	InChI=1S/C61H106O24/c1-10-13-15-16-18-22-27-31-40(63)80-55-54(85-57-46(69)44(67)41(64)33(5)73-57)50(83-58-48(71)51(43(66)35(7)74-58)81-56(72)32(4)12-3)37(9)77-61(55)82-49-36(8)76-60-53(47(49)70)79-39(62)30-26-23-20-17-19-21-25-29-38(28-24-14-11-2)78-59-52(84-60)45(68)42(65)34(6)75-59/h32-38,41-55,57-61,64-71H,10-31H2,1-9H3/t32-,33-,34+,35-,36-,37-,38-,41-,42-,43-,44+,45-,46+,47+,48+,49-,50-,51+,52+,53+,54+,55+,57-,58-,59-,60-,61-/m0/s1	FOEGAVYCKSBQPD-MRVDFAPOSA-N		chebi:63944	chebi:87658	chebi:36087		reaxys	21523277;	;formula	C61H106O24;	;pmid	21338052
chebi:122848				2-[(1S,3R,4aR,9aS)-6-[(2-cyclopropyl-1-oxoethyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		WISUKBIGDPLILZ-FYHWNKSOSA-N	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)O	C19H23NO6	361.390	InChI=1S/C19H23NO6/c21-9-16-19-14(7-12(25-16)8-18(23)24)13-6-11(3-4-15(13)26-19)20-17(22)5-10-1-2-10/h3-4,6,10,12,14,16,19,21H,1-2,5,7-9H2,(H,20,22)(H,23,24)/t12-,14-,16+,19+/m1/s1				lincs	LSM-34291;	;formula	C19H23NO6
chebi:91722				[2-[(11S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate		BGSOJVFOEQLVMH-QVABZINDSA-N	CC12CCC(=O)C=C1CCC3C2[C@H](CC4(C3CC[C@@]4(C(=O)COP(=O)(O)O)O)C)O	442.441	C21H31O8P	InChI=1S/C21H31O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28)/t14?,15?,16-,18?,19?,20?,21-/m0/s1				lincs	LSM-1578;	;formula	C21H31O8P
chebi:132876				beta-D-glucosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate		2-acetamido-2-deoxy-4-O-beta-D-glucopyranosyl-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-glucopyranose	Glc-GlcNAc-PP-undecaprenol	UUCCUHBMBRNBLG-RDRPKIEGSA-N	1292.598	O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)CO)(O)=O)(O)=O)C/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(\\CC/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)/C)/C)/C)/C)/C)/C	InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1	beta-D-glucosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl di-trans,octa-cis-undecaprenyl diphosphate	C69H115NO17P2		chebi:15696		kegg	C04830;	;metacyc	BETA-D-GLUCOSYL-14-N-ACETYL-D-GLUCOSAMI;	;formula	C69H115NO17P2
chebi:93943				6-bromo-N-prop-2-enyl-4-quinazolinamine		264.121	C11H10BrN3	C=CCNC1=NC=NC2=C1C=C(C=C2)Br	BCPOLXUSCUFDGE-UHFFFAOYSA-N	InChI=1S/C11H10BrN3/c1-2-5-13-11-9-6-8(12)3-4-10(9)14-7-15-11/h2-4,6-7H,1,5H2,(H,13,14,15)				lincs	LSM-4523;	;formula	C11H10BrN3
chebi:24489				hemediol-L-aspartate ester-L-glutamate ester		peroxidase heme cofactor	hemediol-L-aspartate ester-L-glutamate ester	13-[(S)-(4-amino-4-carboxy)butanoyloxymethyl]-3-[(S)-(3-amino-3-carboxy)propanoyloxymethyl]-7,12-diethenyl-8,17-dimethyl-21H,23H-porphine-2,18-b is(2-carboxyethyl)-N21,N22,N23,N24]-ferrate		chebi:33308		
chebi:29404				tetrathionate(.3-)		O6S4	[O3SSSSO3](.3-)	[S4O6](.3-)	InChI=1S/H3O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H2,4,5,6)/p-3	224.25800	[O-][S]([O-])(=O)SSS([O-])(=O)=O	MIXJPGIRRQPOSD-UHFFFAOYSA-K	bis[(trioxidosulfato)sulfate](S--S)(.3-)				gmelin	464568;	;formula	O6S4
chebi:89346				PG(18:3(9Z,12Z,15Z)/18:0)		GPG(18:3w3/18:0)	773.030	Phosphatidylglycerol(36:3)	PG(18:3/18:0)	GPG(18:3/18:0)	1-a-Linolenoyl-2-stearoyl-sn-glycero-3-phosphoglycerol	InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,39-40,43-44H,3-4,6,8-10,12,14-16,18,20-38H2,1-2H3,(H,47,48)/b7-5-,13-11-,19-17-/t39-,40+/m0/s1	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	GPG(36:3)	PG(36:3)	GPG(18:3n3/18:0)	C42H77O10P	Phosphatidylglycerol(18:3n3/18:0)	PG(18:3w3/18:0)	[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(octadecanoyloxy)propoxy]phosphinic acid	Phosphatidylglycerol(18:3w3/18:0)	1-(9Z,12Z,15Z-Octadeatrienoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-glycerol)	Phosphatidylglycerol(18:3/18:0)	VMDKDWGHMZQSLV-ZOIXFCGWSA-N	PG(18:3n3/18:0)	1-alpha-Linolenoyl-2-stearoyl-sn-glycero-3-phosphoglycerol		chebi:17517		hmdb	HMDB10677;	;pmid	20671299;	;formula	C42H77O10P
chebi:68924				bruceolline M		CC(C)(O)C(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12	379.40430	C19H25NO7	GYKOURUXQLVTDZ-SOVHRIKKSA-N	1-(beta-D-glucopyranosyl)-3-(3-hydroxy-3-methyl-2-oxobutyl)-1H-indole	InChI=1S/C19H25NO7/c1-19(2,26)14(22)7-10-8-20(12-6-4-3-5-11(10)12)18-17(25)16(24)15(23)13(9-21)27-18/h3-6,8,13,15-18,21,23-26H,7,9H2,1-2H3/t13-,15-,16+,17-,18-/m1/s1		chebi:17087	chebi:26878		pmid	22070654;	;formula	C19H25NO7;	;reaxys	22123612
chebi:124228				1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		BRYKRAAGJVMQDR-NXHTTZLHSA-N	C25H32N4O6	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CNC)[C@H](C)CO	InChI=1S/C25H32N4O6/c1-15-12-29(16(2)13-30)24(31)9-17-8-18(4-6-20(17)35-23(15)11-26-3)27-25(32)28-19-5-7-21-22(10-19)34-14-33-21/h4-8,10,15-16,23,26,30H,9,11-14H2,1-3H3,(H2,27,28,32)/t15-,16+,23+/m0/s1	484.546				lincs	LSM-35670;	;formula	C25H32N4O6
chebi:86956				vanillin acetate		C10H10O4	COc1cc(C=O)ccc1OC(C)=O	PZSJOBKRSVRODF-UHFFFAOYSA-N	acetylvanillin	194.18400	4-formyl-2-methoxyphenyl acetate	InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3	4-(acetyloxy)-3-methoxybenzaldehyde	4-O-acetylvanillin		chebi:47622	chebi:25235	chebi:22698		cas	881-68-5;	;hmdb	HMDB29663;	;pmid	25875042	19783934;	;formula	C10H10O4;	;reaxys	1963795
chebi:79445				N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)acetamide		CC(=O)Nc1ccc2c(c1)oc(=O)c1ccccc21	C15H11NO3	SXZBHKWBYLGFFJ-UHFFFAOYSA-N	InChI=1S/C15H11NO3/c1-9(17)16-10-6-7-12-11-4-2-3-5-13(11)15(18)19-14(12)8-10/h2-8H,1H3,(H,16,17)	253.25270				kegg	C14920;	;formula	C15H11NO3
chebi:129451				N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methylbenzenesulfonamide		NZHWHUJBRQKMJV-BOSRLCDASA-N	557.747	InChI=1S/C30H43N3O5S/c1-21-10-13-26(14-11-21)39(36,37)31-25-12-15-28-27(16-25)30(35)33(23(3)20-34)17-22(2)29(38-28)19-32(4)18-24-8-6-5-7-9-24/h10-16,22-24,29,31,34H,5-9,17-20H2,1-4H3/t22-,23-,29-/m0/s1	C30H43N3O5S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO		chebi:35358		lincs	LSM-41002;	;formula	C30H43N3O5S
chebi:103030				N-[(2S,3R)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-2-fluoro-N-methylbenzamide		CZAUCXDPQANXEN-KGVIQGDOSA-N	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@@H](CN(C)C(=O)C2=CC=CC=C2F)OC	466.568	InChI=1S/C23H31FN2O5S/c1-17(14-26(18(2)16-27)32(29,30)19-10-6-5-7-11-19)22(31-4)15-25(3)23(28)20-12-8-9-13-21(20)24/h5-13,17-18,22,27H,14-16H2,1-4H3/t17-,18+,22-/m1/s1	C23H31FN2O5S		chebi:35358		lincs	LSM-14376;	;formula	C23H31FN2O5S
chebi:112517				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		509.621	QLGFDRXFQQZFKX-WFXMLNOXSA-N	InChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)10-7-11-28-19(12-24-25-28)16-34-21(17)14-26(3)35(31,32)22-9-6-5-8-20(22)33-4/h5-6,8-9,12,17-18,21,29H,7,10-11,13-16H2,1-4H3/t17-,18-,21-/m0/s1	C23H35N5O6S	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)[C@@H](C)CO		chebi:24995		lincs	LSM-23927;	;formula	C23H35N5O6S
chebi:119156				2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-N-(2-pyridin-4-ylethyl)acetamide		C21H32N4O5	ZJAQJJRCHWWGEL-CEXWTWQISA-N	InChI=1S/C21H32N4O5/c26-15-19-18(24-21(28)14-25-9-11-29-12-10-25)2-1-17(30-19)13-20(27)23-8-5-16-3-6-22-7-4-16/h3-4,6-7,17-19,26H,1-2,5,8-15H2,(H,23,27)(H,24,28)/t17-,18+,19-/m1/s1	420.503	C1C[C@@H]([C@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)CN3CCOCC3		chebi:22475		lincs	LSM-30605;	;formula	C21H32N4O5
chebi:69642				Lonijaposide D		565.52320	C26H31NO13	Demethyl lonijaposide A	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\\C=C\\c2cc(c[n+](CCCC(O)=O)c2)C([O-])=O)[C@H]1C=C)C(O)=O	SQWBLOVFMFTTHY-CUQQVVPFSA-N	InChI=1S/C26H31NO13/c1-2-15-16(6-5-13-8-14(23(34)35)10-27(9-13)7-3-4-19(29)30)17(24(36)37)12-38-25(15)40-26-22(33)21(32)20(31)18(11-28)39-26/h2,5-6,8-10,12,15-16,18,20-22,25-26,28,31-33H,1,3-4,7,11H2,(H2-,29,30,34,35,36,37)/b6-5+/t15-,16+,18-,20-,21+,22-,25+,26+/m1/s1				pmid	21942812;	;formula	C26H31NO13
chebi:75110				1-acyl-2-linoleoyl-sn-glycero-3-phosphate		C22H38O8PR	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP(O)(O)=O	1-acyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphate		chebi:29089		formula	C22H38O8PR
chebi:88389				PI(16:0/20:3(8Z,11Z,14Z))		PI(16:0/20:3)	PI(16:0/20:3n6)	PIno(36:3)	PI(16:0/20:3w6)	861.092	InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,37,40-45,48-52H,3-10,12,14-16,19,21,23-36H2,1-2H3,(H,53,54)/b13-11-,18-17-,22-20-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	[(2R)-3-(hexadecanoyloxy)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	Phosphatidylinositol(16:0/20:3n6)	1-Palmitoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoinositol	PIno(16:0/20:3)	Phosphatidylinositol(36:3)	C45H81O13P	Phosphatidylinositol(16:0/20:3w6)	PIno(16:0/20:3w6)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	VZEJFGXIOVVAES-PVJQQWEWSA-N	1-Palmitoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoinositol	PIno(16:0/20:3n6)	Phosphatidylinositol(16:0/20:3)	1-Hexadecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PI(36:3)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09788;	;metacyc	Phosphatidylinositols;	;formula	C45H81O13P;	;pmid	20671299
chebi:69640				Loniphenyruviridoside C		[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C2C(=O)O[C@@H](C[C@]2([H])[C@H]1C=C)C(\\c1ccccc1)=C(\\O)C(O)=O	JANONPLUBJJWRY-VOEIRARSSA-N	C25H28O12	InChI=1S/C25H28O12/c1-2-12-13-8-15(17(19(28)22(31)32)11-6-4-3-5-7-11)35-23(33)14(13)10-34-24(12)37-25-21(30)20(29)18(27)16(9-26)36-25/h2-7,10,12-13,15-16,18,20-21,24-30H,1,8-9H2,(H,31,32)/b19-17+/t12-,13-,15+,16-,18-,20+,21-,24+,25+/m1/s1	520.48260		chebi:35910		pmid	21942812;	;formula	C25H28O12
chebi:78643				fatty alcohol 20:2		294.5151	icosadien-1-ol	Fatty alcohol 20:2	eicosadien-1-ol	O[*]	C20H38O		chebi:24026		formula	C20H38O
chebi:69216				fatsicarpain A		CC1(C)CC[C@@]2(CC[C@]3(C)C(C=C[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)=C2C1)C(O)=O	C30H46O4	ZMKQRHHJEZOFLT-KFYXPMKRSA-N	rel-(3alpha)-3,23-dihydroxyoleana-11,13(18)-dien-28-oic acid	InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7-8,21-23,31-32H,9-18H2,1-6H3,(H,33,34)/t21-,22-,23-,26+,27+,28-,29-,30+/m1/s1	470.68380		chebi:35868		reaxys	21876589;	;formula	C30H46O4;	;pmid	21766884
chebi:83063				dihomolinoleic acid		cis-10,cis-12-octadecadienoic acid	C18H32O2	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8-	280.44550	(10Z,12Z)-octadeca-10,12-dienoic acid	20:2n6	CCCCC\\C=C/C=C\\CCCCCCCCC(O)=O	GKJZMAHZJGSBKD-JPDBVBESSA-N		chebi:25627		agr	IND43838652;	;reaxys	1726561;	;formula	C18H32O2;	;pmid	6514714
chebi:78290				L-m-tyrosine zwitterion		L-meta-tyrosine zwitterion	181.18850	3-hydroxy-L-phenylalanine zwitterion	m-L-tyrosine zwitterion	[NH3+][C@@H](Cc1cccc(O)c1)C([O-])=O	(2S)-2-ammonio-3-(3-hydroxyphenyl)propanoate	JZKXXXDKRQWDET-QMMMGPOBSA-N	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1	C9H11NO3	3-hydroxy-L-phenylalanine		chebi:59869		hmdb	HMDB59720;	;pmid	21615132;	;formula	C9H11NO3;	;metacyc	CPD-14541
chebi:67785				trigoxyphin A		C34H34O9	[H][C@@]12O[C@]1(C)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1	XVFFINDRMYVYJL-PULFBTHPSA-N	586.62840	InChI=1S/C34H34O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-16,19,22-23,25-27,29,37-38H,1H2,2-5H3/t19-,22-,23+,25+,26+,27-,29-,30+,31-,32+,33+,34?/m1/s1				chemspider	25048590;	;pmid	21520897	21192108;	;formula	C34H34O9
chebi:95620				1-[[(2R,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		C19H29BrN4O4	InChI=1S/C19H29BrN4O4/c1-5-6-21-19(27)23(4)10-16-12(2)9-24(13(3)11-25)18(26)15-7-14(20)8-22-17(15)28-16/h7-8,12-13,16,25H,5-6,9-11H2,1-4H3,(H,21,27)/t12-,13+,16+/m1/s1	457.362	CCCNC(=O)N(C)C[C@H]1[C@@H](CN(C(=O)C2=CC(=CN=C2O1)Br)[C@@H](C)CO)C	LKDAMHONCJEZRZ-WWGRRREGSA-N		chebi:35618		lincs	LSM-6999;	;formula	C19H29BrN4O4
chebi:82490				2-Methylfluoranthene		VVRCMNWZFPMXQZ-UHFFFAOYSA-N	Cc1cc2-c3ccccc3-c3cccc(c1)c23	InChI=1S/C17H12/c1-11-9-12-5-4-8-15-13-6-2-3-7-14(13)16(10-11)17(12)15/h2-10H,1H3	C17H12	216.27720				cas	33543-31-6;	;kegg	C19454;	;formula	C17H12
chebi:100547				N-[(2S,4aS,12aR)-5-methyl-2-[2-(4-morpholinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]methanesulfonamide		C21H29N3O7S	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)N4CCOCC4	InChI=1S/C21H29N3O7S/c1-23-17-5-4-15(12-20(25)24-7-9-29-10-8-24)31-19(17)13-30-18-6-3-14(22-32(2,27)28)11-16(18)21(23)26/h3,6,11,15,17,19,22H,4-5,7-10,12-13H2,1-2H3/t15-,17-,19-/m0/s1	VPEDYPFQYJVQKE-IEZWGBDMSA-N	467.538		chebi:35358		lincs	LSM-11921;	;formula	C21H29N3O7S
chebi:87090				(7R)-6-deoxy-D-manno-oct-7-ulosuronate		235.16870	(2R,4R,5R,6S)-2,4,5-trihydroxy-6-[(1S)-1-hydroxy-2-oxoethyl]oxane-2-carboxylate	RSSDMTJWCNYGHQ-HXUQBWEZSA-M	3-deoxy-alpha-D-oct-2,8-diulopyranosonate	C8H11O8	InChI=1S/C8H12O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h2-6,10-12,15H,1H2,(H,13,14)/p-1/t3-,4-,5-,6-,8-/m1/s1	3,8-dideoxy-8-oxo-alpha-D-manno-octulosonate	O[C@H](C=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O	(7R)-6-deoxy-D-manno-oct-7-ulopyranosuronate		chebi:33721	chebi:35757		pmid	23413030;	;formula	C8H11O8
chebi:117531				N-[(1R,3S,4aS,9aR)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C29H27ClN2O7	InChI=1S/C29H27ClN2O7/c30-18-4-1-16(2-5-18)13-31-27(34)12-20-11-22-21-10-19(6-8-23(21)39-28(22)26(14-33)38-20)32-29(35)17-3-7-24-25(9-17)37-15-36-24/h1-10,20,22,26,28,33H,11-15H2,(H,31,34)(H,32,35)/t20-,22-,26+,28+/m0/s1	CZQHDZKSVGPVAK-PWGWJTMSSA-N	C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=C(C=C6)Cl	550.988				lincs	LSM-28980;	;formula	C29H27ClN2O7
chebi:129332				[(1S)-1'-(cyclopropylmethyl)-7-methoxy-2,9-dimethyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		C21H29N3O2	PFNDYBSFPBFGAZ-GOSISDBHSA-N	CN1CC2(CN(C2)CC3CC3)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C	355.475	InChI=1S/C21H29N3O2/c1-22-11-21(12-24(13-21)9-14-4-5-14)19-16-7-6-15(26-3)8-17(16)23(2)20(19)18(22)10-25/h6-8,14,18,25H,4-5,9-13H2,1-3H3/t18-/m1/s1				lincs	LSM-40883;	;formula	C21H29N3O2
chebi:96375				N-[[(4R,5S)-8-[2-(4-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		AHLJWBISIVXZIU-QZTZHPFYSA-N	C25H29FN2O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)F)O[C@@H]1CN(C)C(=O)C)[C@H](C)CO	488.574	InChI=1S/C25H29FN2O5S/c1-17-14-28(18(2)16-29)34(31,32)25-12-9-21(6-5-20-7-10-22(26)11-8-20)13-23(25)33-24(17)15-27(4)19(3)30/h7-13,17-18,24,29H,14-16H2,1-4H3/t17-,18-,24-/m1/s1				lincs	LSM-7754;	;formula	C25H29FN2O5S
chebi:67346				1beta-hydroxy-6,7alpha-dihydroxyeudesm-4(15)-ene		rel-(1R,2R,4aR,5R,8aS)-4a-methyl-8-methylidene-2-(propan-2-yl)decahydronaphthalene-1,2,5-triol	CUHWMIOLJCBKOH-ARILJUKYSA-N	InChI=1S/C15H26O3/c1-9(2)15(18)8-7-14(4)11(16)6-5-10(3)12(14)13(15)17/h9,11-13,16-18H,3,5-8H2,1-2,4H3/t11-,12-,13-,14+,15-/m1/s1	CC(C)[C@]1(O)CC[C@@]2(C)[C@H](O)CCC(=C)[C@@H]2[C@H]1O	C15H26O3	254.36510		chebi:35681	chebi:26878		reaxys	21534250;	;formula	C15H26O3;	;pmid	21510635
chebi:15976		chebi:20087	chebi:11842	chebi:1560		3-indoleglycolaldehyde		XKZDNWMDLGQXML-UHFFFAOYSA-N	175.18400	hydroxy(1H-indol-3-yl)acetaldehyde	3-Indoleglycolaldehyde	3-indolylglycolaldehyde	InChI=1S/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,10-11,13H	[H]C(=O)C(O)c1c[nH]c2ccccc12	C10H9NO2		chebi:24387		kegg	C03230;	;formula	C10H9NO2
chebi:67262				dihydrocurcumin		370.39580	dihydrocurcumin	MUYJSOCNDLUHPJ-XVNBXDOJSA-N	(1E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione	InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-12,24-25H,4,8,13H2,1-2H3/b7-3+	C21H22O6	COc1cc(CCC(=O)CC(=O)\\C=C\\c2ccc(O)c(OC)c2)ccc1O		chebi:67265	chebi:51689		reaxys	5631032;	;pmid	21467222	10101144	15356994;	;formula	C21H22O6;	;metacyc	CPD-13314
chebi:132421				Enzyme bound ZBM intermediate		737.315	C29H45N12O9S	C=1(N=C(C=C(N1)N)C(=O)NC(C(NC(C(O)C(C(=O)NC(C(S*)=O)C(O)(C)C)C)CCO)=O)CC=2N=CNC2)C(NCC(C(=O)N)N)CC(N)=O				pmid	19081934;	;formula	C29H45N12O9S
chebi:118927				2-cyclopropyl-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]acetamide		C1CC1CC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC=C(C=C3)C4=CC=CC=C4	434.528	C26H30N2O4	InChI=1S/C26H30N2O4/c29-17-24-23(28-26(31)14-18-6-7-18)13-12-22(32-24)15-25(30)27-16-19-8-10-21(11-9-19)20-4-2-1-3-5-20/h1-5,8-13,18,22-24,29H,6-7,14-17H2,(H,27,30)(H,28,31)/t22-,23+,24-/m1/s1	RLBPWNWBWPNMOA-TZRRMPRUSA-N				lincs	LSM-30376;	;formula	C26H30N2O4
chebi:90851				cobimetinib		RG7420	Xl 518	BSMCAPRUBJMWDF-KRWDZBQOSA-N	C21H21F3IN3O2	RG 7420	GDC-0973	531.311	C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3NCCCC3)=O)NC4=CC=C(C=C4F)I)F)F	cobimetinib	GDC 0973	GDC0973	XL518	InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1	Xl-518	[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]{3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl}methanone		chebi:26878	chebi:46959	chebi:38582		wikipedia	Cobimetinib;	;pdbechem	EUI;	;kegg	D10405;	;formula	C21H21F3IN3O2;	;cas	934660-93-2;	;drugbank	DB05239;	;pmid	26384788	25813936	25444546	24589925	26365290	26452567	25142409	26451002	25265494	25243894	25037139;	;reaxys	12883594
chebi:67429				9-hydroxy-8,10-dehydrothymol		164.20110	C10H12O2	BKYLGDUWVLMQHW-UHFFFAOYSA-N	2-(3-hydroxyprop-1-en-2-yl)-5-methylphenol	Cc1ccc(C(=C)CO)c(O)c1	InChI=1S/C10H12O2/c1-7-3-4-9(8(2)6-11)10(12)5-7/h3-5,11-12H,2,6H2,1H3				pmid	21391659;	;formula	C10H12O2
chebi:6505				Lithospermic acid		538.457	OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\\C=C\\c1ccc(O)c2OC(C(C(O)=O)c12)c1ccc(O)c(O)c1	InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23?,24?/m1/s1	UJZQBMQZMKFSRV-UJVFRBSWSA-N	Lithospermic acid	C27H22O12				cas	28831-65-4;	;kegg	C08745;	;knapsack	C00002400;	;formula	C27H22O12
chebi:94770				(7S,9S)-7-[[(2R,4S,5S,6S)-4-amino-6-methyl-5-[[(2R)-2-oxanyl]oxy]-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione		KMSKQZKKOZQFFG-YXRRJAAWSA-N	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O[C@@H]6CCCCO6	C32H37NO12	InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21+,22-,31+,32-/m0/s1	627.637				lincs	LSM-5899;	;formula	C32H37NO12
chebi:98624				2-[(2R,4aS,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		C29H32N4O5S	548.655	OJLJDVMGKDSXAU-DSBYRVASSA-N	InChI=1S/C29H32N4O5S/c1-33-24-6-5-21(16-27(34)31-13-10-19-8-11-30-12-9-19)38-26(24)18-37-25-7-4-20(15-23(25)29(33)36)32-28(35)17-22-3-2-14-39-22/h2-4,7-9,11-12,14-15,21,24,26H,5-6,10,13,16-18H2,1H3,(H,31,34)(H,32,35)/t21-,24+,26+/m1/s1	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)NCCC5=CC=NC=C5				lincs	LSM-10003;	;formula	C29H32N4O5S
chebi:41166				4-\{[(E)-amino(imino)methyl]amino\}-N-(\{(2S)-1-[N-(2-naphthylsulfonyl)-L-seryl]pyrrolidin-2-yl\}methyl)butanamide		InChI=1S/C23H32N6O5S/c24-23(25)26-11-3-8-21(31)27-14-18-7-4-12-29(18)22(32)20(15-30)28-35(33,34)19-10-9-16-5-1-2-6-17(16)13-19/h1-2,5-6,9-10,13,18,20,28,30H,3-4,7-8,11-12,14-15H2,(H,27,31)(H4,24,25,26)/t18-,20-/m0/s1	4-carbamimidamido-N-({(2S)-1-[N-(naphthalen-2-ylsulfonyl)-L-seryl]pyrrolidin-2-yl}methyl)butanamide	NTVCMEJZWNSEFW-ICSRJNTNSA-N	C23H32N6O5S	S-(R*,R*)]-4-[AMINOIMINOMETHYL)AMINO]-N-[[1-[3-HYDROXY -2-[(2-NAPHTHALENYLSULFONYL)AMINO]-1-OXOPROPYL]-2-PYRROLIDINYL] METHYL]BUTANAMIDE	504.60362	[H]OC([H])([H])[C@]([H])(N([H])S(=O)(=O)c1c([H])c([H])c2c([H])c([H])c([H])c([H])c2c1[H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])N([H])C(\\N([H])[H])=N/[H]		chebi:29347		pdbechem	BM2;	;formula	C23H32N6O5S
chebi:77056				(R)-closantel		JMPFSEBWVLAJKM-QGZVFWFLSA-N	Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O	N-{5-chloro-4-[(R)-(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide	663.07400	InChI=1S/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)/t17-/m1/s1	C22H14Cl2I2N2O2		chebi:77054		formula	C22H14Cl2I2N2O2
chebi:121306				[1-[1-[[5-(2-methylpropyl)-1H-pyrazol-3-yl]-oxomethyl]-4-piperidinyl]-4-piperidinyl]-(4-morpholinyl)methanone		InChI=1S/C23H37N5O3/c1-17(2)15-19-16-21(25-24-19)23(30)27-9-5-20(6-10-27)26-7-3-18(4-8-26)22(29)28-11-13-31-14-12-28/h16-18,20H,3-15H2,1-2H3,(H,24,25)	CC(C)CC1=CC(=NN1)C(=O)N2CCC(CC2)N3CCC(CC3)C(=O)N4CCOCC4	C23H37N5O3	431.572	PQDROMHCEFPCMS-UHFFFAOYSA-N				lincs	LSM-32749;	;formula	C23H37N5O3
chebi:91509				LSM-1287		CCOC(=O)CCCC(=O)NC1=C2C(C3=C(C=CC4=CC=CC=C43)OC2=NC=N1)C5=CC=CC=C5	C28H25N3O4	YNKFFBATAPFPBH-UHFFFAOYSA-N	467.517	InChI=1S/C28H25N3O4/c1-2-34-23(33)14-8-13-22(32)31-27-26-24(19-10-4-3-5-11-19)25-20-12-7-6-9-18(20)15-16-21(25)35-28(26)30-17-29-27/h3-7,9-12,15-17,24H,2,8,13-14H2,1H3,(H,29,30,31,32)				lincs	LSM-1287;	;formula	C28H25N3O4
chebi:104240				2-[2,4-bis(4-ethoxyphenyl)-6-methyl-1-pyridin-1-iumyl]-N,N-diethylethanamine		433.607	CCN(CC)CC[N+]1=C(C=C(C=C1C)C2=CC=C(C=C2)OCC)C3=CC=C(C=C3)OCC	InChI=1S/C28H37N2O2/c1-6-29(7-2)18-19-30-22(5)20-25(23-10-14-26(15-11-23)31-8-3)21-28(30)24-12-16-27(17-13-24)32-9-4/h10-17,20-21H,6-9,18-19H2,1-5H3/q+1	C28H37N2O2	TXSMRDKQYDZAOK-UHFFFAOYSA-N				lincs	LSM-15605;	;formula	C28H37N2O2
chebi:108838				4,4,4-trifluoro-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		InChI=1S/C20H28F3N3O4/c1-12-10-26(13(2)11-27)19(29)15-8-14(25-18(28)6-7-20(21,22)23)4-5-16(15)30-17(12)9-24-3/h4-5,8,12-13,17,24,27H,6-7,9-11H2,1-3H3,(H,25,28)/t12-,13-,17-/m0/s1	C20H28F3N3O4	431.450	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CNC)[C@@H](C)CO	MJOLMSVGHZLLLZ-DCGLDWPTSA-N				lincs	LSM-20237;	;formula	C20H28F3N3O4
chebi:35094				p-Methoxystilbene		InChI=1S/C15H14O/c1-16-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-12H,1H3/b8-7+	p-Methoxystilbene	XWYXLYCDZKRCAD-BQYQJAHWSA-N	210.272	1-(p-Methoxyphenyl)-2-phenylethene	COc1ccc(\\C=C\\c2ccccc2)cc1	C15H14O				cas	1142-15-0;	;kegg	C14679;	;formula	C15H14O
chebi:104040				4-[2-[(5-chloro-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide		InChI=1S/C22H23ClN2O3S/c23-20-8-11-22(28-16-18-4-2-1-3-5-18)19(14-20)15-25-13-12-17-6-9-21(10-7-17)29(24,26)27/h1-11,14,25H,12-13,15-16H2,(H2,24,26,27)	430.949	C1=CC=C(C=C1)COC2=C(C=C(C=C2)Cl)CNCCC3=CC=C(C=C3)S(=O)(=O)N	C22H23ClN2O3S	JOFPPGQIKAPUQO-UHFFFAOYSA-N		chebi:35358		lincs	LSM-15398;	;formula	C22H23ClN2O3S
chebi:131069				1-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F	740.856	C34H43F3N4O7S2	MAFQTNOLKRXSIQ-YTNVWYNJSA-N	InChI=1S/C34H43F3N4O7S2/c1-22-19-41(23(2)21-42)32(43)28-18-27(39-50(45,46)31-9-7-17-49-31)14-15-29(28)48-24(3)8-5-6-16-47-30(22)20-40(4)33(44)38-26-12-10-25(11-13-26)34(35,36)37/h7,9-15,17-18,22-24,30,39,42H,5-6,8,16,19-21H2,1-4H3,(H,38,44)/t22-,23+,24+,30-/m0/s1		chebi:24995		lincs	LSM-42617;	;formula	C34H43F3N4O7S2
chebi:62404				Gly-Aic-Ala-Gly-Cha-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		InChI=1S/C74H116N18O28/c1-37(83-73(118)74(91-52(96)31-77)28-40-13-6-7-14-41(40)29-74)63(108)79-32-55(99)86-48(27-39-11-4-3-5-12-39)69(114)88-44(18-17-42(30-76)119-72-62(107)61(106)60(105)50(36-93)120-72)65(110)81-34-53(97)84-46(20-23-57(101)102)67(112)87-45(19-22-51(78)95)66(111)82-35-56(100)92-26-10-16-49(92)70(115)89-43(15-8-9-25-75)64(109)80-33-54(98)85-47(21-24-58(103)104)68(113)90-59(38(2)94)71(116)117/h6-7,13-14,37-39,42-50,59-62,72,93-94,105-107H,3-5,8-12,15-36,75-77H2,1-2H3,(H2,78,95)(H,79,108)(H,80,109)(H,81,110)(H,82,111)(H,83,118)(H,84,97)(H,85,98)(H,86,99)(H,87,112)(H,88,114)(H,89,115)(H,90,113)(H,91,96)(H,101,102)(H,103,104)(H,116,117)/t37-,38+,42+,43-,44-,45-,46-,47-,48-,49-,50+,59-,60-,61-,62+,72+/m0/s1	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](C)NC(=O)C1(Cc2ccccc2C1)NC(=O)CN)C(O)=O	1705.81660	Gly(Aic)AlaGly(Cha)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr	GTWHGRVTLAMSDR-PIBLHNSSSA-N	C74H116N18O28	G(Aic)AG(Cha)K(5-GalO)GEQGPKGET		chebi:24396		pmid	21423632;	;formula	C74H116N18O28
chebi:102527				LSM-13874		UJZHWGMAKJZUOC-IHIRBFILSA-N	C37H46N4O4	InChI=1S/C37H46N4O4/c1-25-21-41(26(2)23-42)37(44)35-34(30-18-12-13-19-31(30)40(35)6)29-17-11-10-16-28(29)24-45-33(25)22-39(5)36(43)32(38(3)4)20-27-14-8-7-9-15-27/h7-19,25-26,32-33,42H,20-24H2,1-6H3/t25-,26+,32-,33+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H](CC4=CC=CC=C4)N(C)C)C5=CC=CC=C5N2C)[C@@H](C)CO	610.787				lincs	LSM-13874;	;formula	C37H46N4O4
chebi:111135				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C29H43N3O7S	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC	InChI=1S/C29H43N3O7S/c1-20-18-32(21(2)19-33)29(34)26-16-23(31-40(35,36)25-12-10-24(37-5)11-13-25)9-14-27(26)39-22(3)8-6-7-15-38-28(20)17-30-4/h9-14,16,20-22,28,30-31,33H,6-8,15,17-19H2,1-5H3/t20-,21+,22-,28-/m1/s1	MPJVZFHLUPPQBG-BUUPBASBSA-N	577.735		chebi:24995		lincs	LSM-22578;	;formula	C29H43N3O7S
chebi:89537				5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-glucuronide-O-methyl		SNIRJYJBIJKJEM-LQOUNWOVSA-N	C18H22O10	398.362	methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylate	C=1(C=C(C=C(C1)O)CC2OC(CC2)=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)OC)O)O)O	InChI=1S/C18H22O10/c1-25-17(24)16-14(22)13(21)15(23)18(28-16)27-11-6-8(4-9(19)7-11)5-10-2-3-12(20)26-10/h4,6-7,10,13-16,18-19,21-23H,2-3,5H2,1H3/t10?,13-,14-,15+,16-,18?/m0/s1		chebi:24302		hmdb	HMDB60030;	;pmid	22827565;	;formula	C18H22O10
chebi:89824				PS(16:0/16:1(9Z))		Phosphatidylserine(16:0/16:1)	Phosphatidylserine(16:0/16:1n7)	PS(16:0/16:1w7)	Phosphatidylserine(32:1)	SQYNOJCBJMSMAA-DPQCVDONSA-N	1-Palmitoyl-2-palmitoleoyl-sn-glycero-3-phosphoserine	Phosphatidylserine(16:0/16:1w7)	733.954	InChI=1S/C38H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,34-35H,3-13,15,17-33,39H2,1-2H3,(H,42,43)(H,44,45)/b16-14-/t34-,35+/m1/s1	[H][C@](COP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])(=O)O)(C(O)=O)N	PSer(16:0/16:1w7)	PS(32:1)	PS(16:0/16:1)	PSer(16:0/16:1)	PSer(16:0/16:1n7)	PSer(32:1)	C38H72NO10P	PS(16:0/16:1n7)	(2S)-2-amino-3-({[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid		chebi:18303		hmdb	HMDB12355;	;pmid	20671299;	;formula	C38H72NO10P
chebi:117728				4-fluoro-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		ZDQGJCPJPDTJMO-WAHOFHFDSA-N	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	InChI=1S/C31H46FN3O6S/c1-6-16-34(5)20-30-22(2)19-35(23(3)21-36)31(37)28-18-26(33-42(38,39)27-13-10-25(32)11-14-27)12-15-29(28)41-24(4)9-7-8-17-40-30/h10-15,18,22-24,30,33,36H,6-9,16-17,19-21H2,1-5H3/t22-,23-,24+,30-/m0/s1	C31H46FN3O6S	607.779		chebi:24995		lincs	LSM-29177;	;formula	C31H46FN3O6S
chebi:7005				morusin		InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3	420.45450	C25H24O6	CC(C)=CCc1c(oc2c3C=CC(C)(C)Oc3cc(O)c2c1=O)-c1ccc(O)cc1O	XFFOMNJIDRDDLQ-UHFFFAOYSA-N	2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-en-1-yl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one				kegg	C10106;	;hmdb	HMDB36631;	;formula	C25H24O6;	;cas	62596-29-6;	;pmid	25628938	25237377	25476160;	;knapsack	C00001070;	;reaxys	1442330
chebi:90790				18(R)-HETE(1-)		(18R)-hydroxyarachidonate	C20H31O3	(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate	18(R)-HETE	(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosatetraenoate	PPCHNRUZQWLEMF-LFFPGIGVSA-M	C([C@@H](CC)O)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC([O-])=O	319.459	InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/p-1/b6-4-,7-5-,12-10-,13-11-/t19-/m1/s1		chebi:63590		pmid	10791960;	;formula	C20H31O3
chebi:17942		chebi:12907	chebi:20901	chebi:4094		D-allose 6-phosphate		D-allose 6-(hydrogen phosphate)	[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O	260.13580	D-Allose 6-phosphate	VFRROHXSMXFLSN-BGPJRJDNSA-N	6-O-phosphono-D-allose	C6H13O9P	InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5-,6+/m0/s1				kegg	C02962;	;formula	C6H13O9P
chebi:118887				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]urea		C18H28N6O5	CC1=C(C(=NO1)C)NC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCN3C=C(N=N3)COC	CAIOSQFPDHZSIB-JYJNAYRXSA-N	408.453	InChI=1S/C18H28N6O5/c1-11-17(12(2)29-22-11)20-18(26)19-15-5-4-14(28-16(15)9-25)6-7-24-8-13(10-27-3)21-23-24/h8,14-16,25H,4-7,9-10H2,1-3H3,(H2,19,20,26)/t14-,15-,16-/m0/s1				lincs	LSM-30336;	;formula	C18H28N6O5
chebi:5069				Flaccidin B		Flaccidin B	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)C(=O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O	OPTUUKHEYUERDZ-BNYPRUPSSA-N	InChI=1S/C41H64O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-34-32(28(44)23(43)20-50-34)53-33-31(47)30(46)29(45)24(19-42)51-33/h8,22-27,29-34,42-43,45-47H,9-20H2,1-7H3,(H,48,49)/t22-,23+,24+,25-,26+,27-,29+,30-,31+,32+,33-,34-,38-,39+,40+,41-/m0/s1	748.941	C41H64O12				cas	117585-05-4;	;kegg	C08943;	;knapsack	C00003517	C00024135;	;formula	C41H64O12
chebi:86061				L-idopyranose		InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6?/m0/s1	L-idopyranose	OC[C@@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O	C6H12O6	WQZGKKKJIJFFOK-ZNVMLXAYSA-N	180.15590		chebi:86060		formula	C6H12O6
chebi:52877				pinacyanol cation		1-ethyl-2-[3-(1-ethylquinolin-2(1H)-ylidene)prop-1-en-1-yl]quinolinium	C25H25N2	InChI=1S/C25H25N2/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2/h5-19H,3-4H2,1-2H3/q+1	HQCBCYUEDZNVBO-UHFFFAOYSA-N	[H]C(=CC([H])=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC	pinacyanol(1+)	353.47940				formula	C25H25N2
chebi:39505				1-(1-phenylcyclopentyl)methylamine		175.27012	1-(1-phenylcyclopentyl)methanamine	1-METHYLAMINE-1-BENZYL-CYCLOPENTANE	1-Phenylcyclopentanemethylamine	C12H17N	NCC1(CCCC1)c1ccccc1	InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2	SJWOFBVBNFLWLP-UHFFFAOYSA-N		chebi:17062		beilstein	2936636;	;drugbank	DB04577;	;pdbechem	007;	;formula	C12H17N;	;cas	17511-89-6
chebi:112884				N-(5-chloro-2,4-dimethoxyphenyl)-1-methyl-4-(4-morpholinylsulfonyl)-2-pyrrolecarboxamide		InChI=1S/C18H22ClN3O6S/c1-21-11-12(29(24,25)22-4-6-28-7-5-22)8-15(21)18(23)20-14-9-13(19)16(26-2)10-17(14)27-3/h8-11H,4-7H2,1-3H3,(H,20,23)	C18H22ClN3O6S	443.904	VLPRMMGHNKGZLN-UHFFFAOYSA-N	CN1C=C(C=C1C(=O)NC2=CC(=C(C=C2OC)OC)Cl)S(=O)(=O)N3CCOCC3				lincs	LSM-24294;	;formula	C18H22ClN3O6S
chebi:77305				1-(Z)-alk-1-enyl-2-acylglycerol		1-O-(Z)-alk-1-enyl-2-acylglycerol	1-O-(1Z)-alkenyl-2-acylglycerol	OCC(CO\\C=C/[*])OC([*])=O	C6H8O4R2		chebi:16903		formula	C6H8O4R2
chebi:65659				corymbolone		InChI=1S/C15H24O2/c1-10(2)12-7-8-14(4)13(16)6-5-11(3)15(14,17)9-12/h11-12,17H,1,5-9H2,2-4H3/t11-,12+,14-,15+/m0/s1	(4S,4aR,6R,8aR)-4a-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one	236.34990	BMGSSZITOGSORO-MYZSUADSSA-N	C15H24O2	C[C@H]1CCC(=O)[C@]2(C)CC[C@H](C[C@@]12O)C(C)=C				cas	97094-19-4;	;pmid	18234452;	;formula	C15H24O2
chebi:103904				3-(4-morpholinyl)-N-[(2-prop-2-enoxy-1-naphthalenyl)methyl]-1-propanamine		PFYNDXDDRGSFNJ-UHFFFAOYSA-N	C21H28N2O2	340.460	C=CCOC1=C(C2=CC=CC=C2C=C1)CNCCCN3CCOCC3	InChI=1S/C21H28N2O2/c1-2-14-25-21-9-8-18-6-3-4-7-19(18)20(21)17-22-10-5-11-23-12-15-24-16-13-23/h2-4,6-9,22H,1,5,10-17H2				lincs	LSM-15257;	;formula	C21H28N2O2
chebi:126866				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		505.629	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC)[C@@H](C)CO	C25H35N3O6S	InChI=1S/C25H35N3O6S/c1-17-13-28(18(2)16-29)25(30)21-7-6-8-22(26-35(5,31)32)24(21)34-23(17)15-27(3)14-19-9-11-20(33-4)12-10-19/h6-12,17-18,23,26,29H,13-16H2,1-5H3/t17-,18+,23-/m1/s1	IAKBBZLEORGFOS-IEGUWTFLSA-N		chebi:35358		lincs	LSM-38429;	;formula	C25H35N3O6S
chebi:73791				GW 501516 sulfone		{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfonyl]phenoxy}acetic acid	InChI=1S/C21H18F3NO5S2/c1-12-9-16(7-8-17(12)30-10-19(26)27)32(28,29)11-18-13(2)25-20(31-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)	GW-501516 sulfone	GW 1516 sulfone	C21H18F3NO5S2	GW1516 sulfone	GW501,516 sulfone	GW 501,516 sulfone	FGSAXXBOZZGAEJ-UHFFFAOYSA-N	485.49700	Endurobol sulfone	GW-1516 sulfone	Cc1cc(ccc1OCC(O)=O)S(=O)(=O)Cc1sc(nc1C)-c1ccc(cc1)C(F)(F)F	GW-501,516 sulfone		chebi:35618	chebi:25384		reaxys	14259911;	;formula	C21H18F3NO5S2;	;pmid	23100242	19946680
chebi:129968				[(2R,3R)-6-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol		CCS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3=CC=C(C=C3)F)CO)C4=CC=CC=C4	404.500	C21H25FN2O3S	ZAJITYGKPNYIKO-VQTJNVASSA-N	InChI=1S/C21H25FN2O3S/c1-2-28(26,27)23-14-21(15-23)20(17-6-4-3-5-7-17)19(13-25)24(21)12-16-8-10-18(22)11-9-16/h3-11,19-20,25H,2,12-15H2,1H3/t19-,20+/m0/s1				lincs	LSM-41519;	;formula	C21H25FN2O3S
chebi:92078				4-chlorobenzoic acid [1-(2-thiazolyl)ethylideneamino] ester		KSHSYBSEZAKVGL-UHFFFAOYSA-N	InChI=1S/C12H9ClN2O2S/c1-8(11-14-6-7-18-11)15-17-12(16)9-2-4-10(13)5-3-9/h2-7H,1H3	CC(=NOC(=O)C1=CC=C(C=C1)Cl)C2=NC=CS2	C12H9ClN2O2S	280.732				lincs	LSM-2074;	;formula	C12H9ClN2O2S
chebi:70463				eichlerianic acid		ZKBGKWZSOPPDSD-ZFQFSHTNSA-N	474.71560	[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]21C)C(C)=C)[C@]1(C)CC[C@H](O1)C(C)(C)O	InChI=1S/C30H50O4/c1-19(2)20-11-17-29(7)23(27(20,5)15-14-25(31)32)10-9-21-22(12-16-28(21,29)6)30(8)18-13-24(34-30)26(3,4)33/h20-24,33H,1,9-18H2,2-8H3,(H,31,32)/t20-,21+,22-,23+,24-,27-,28+,29+,30-/m0/s1	C30H50O4				pmid	20939540;	;formula	C30H50O4
chebi:63968				N(6)-acetimidoyl-L-lysinium(2+)		N(6)-ethanimidoyl-L-lysinium(2+)	189.25540	InChI=1S/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/p+2/t7-/m0/s1	(1-{[(5S)-5-ammonio-5-carboxypentyl]amino}ethylidene)ammonium	CC(=[NH2+])NCCCC[C@H]([NH3+])C(O)=O	C8H19N3O2	ONYFNWIHJBLQKE-ZETCQYMHSA-P				formula	C8H19N3O2
chebi:100807				N-[(1R,3S,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-(dimethylamino)acetamide		CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)N4CCC5=CC=CC=C5C4	InChI=1S/C27H33N3O5/c1-29(2)15-25(32)28-19-7-8-23-21(11-19)22-12-20(34-24(16-31)27(22)35-23)13-26(33)30-10-9-17-5-3-4-6-18(17)14-30/h3-8,11,20,22,24,27,31H,9-10,12-16H2,1-2H3,(H,28,32)/t20-,22-,24+,27+/m0/s1	C27H33N3O5	AJOHYGOUUFRWKL-ZMQLRHKASA-N	479.569		chebi:22475		lincs	LSM-12181;	;formula	C27H33N3O5
chebi:90820				11(R)-HEPE(1-)		(11R)-hydroxy-(5Z,8Z,12E,14Z,17Z)-icosapentaenoate	C20H29O3	(11R)-hydroxy-(5Z,8Z,12E,14Z,17Z)-eicosapentaenoate	(5Z,8Z,11R,12E,14Z,17Z)-11-hydroxyicosapentaenoate	IDEHSDHMEMMYIR-DJWFCICMSA-M	InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b4-3-,9-6-,10-7-,14-11-,16-13+/t19-/m0/s1	C(\\CC)=C\\C\\C=C/C=C/[C@@H](C/C=C\\C/C=C\\CCCC(=O)[O-])O	(5Z,8Z,11R,12E,14Z,17Z)-11-hydroxyicosa-5,8,12,14,17-pentaenoate	11R-HEPE	317.443		chebi:62937	chebi:57560	chebi:131871	chebi:131874		formula	C20H29O3
chebi:102716				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide		430.462	OUTWOBHUWTVFCP-ZSYWTGECSA-N	CN(C)C(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2CC3=CC=C(C=C3)C(F)(F)F)O	InChI=1S/C21H29F3N2O4/c1-25(2)20(28)9-17-7-8-18-19(30-17)13-29-12-16(27)11-26(18)10-14-3-5-15(6-4-14)21(22,23)24/h3-6,16-19,27H,7-13H2,1-2H3/t16-,17+,18-,19+/m0/s1	C21H29F3N2O4				lincs	LSM-14063;	;formula	C21H29F3N2O4
chebi:80977				2-Oxo-10-methylthiodecanoic acid		InChI=1S/C11H20O3S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h2-9H2,1H3,(H,13,14)	232.34000	IEZWLIJBCDCGEU-UHFFFAOYSA-N	10-Methylthio-2-decanoic acid	C11H20O3S	CSCCCCCCCCC(=O)C(O)=O		chebi:25754		kegg	C17232;	;knapsack	C00007651;	;formula	C11H20O3S
chebi:29517				Aphidicol-15-ene		C20H32	Aphidicol-15-ene	OQLQRDAXEXXZKZ-PIMGDPROSA-N	CC1=CC[C@]23C[C@@H]1C[C@@H]2CC[C@H]1C(C)(C)CCC[C@]31C	272.469	InChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h8,15-17H,5-7,9-13H2,1-4H3/t15?,16-,17-,19-,20-/m0/s1				cas	52645-90-6;	;kegg	C11892;	;formula	C20H32
chebi:9244				Spruceanol		Cc1c(O)cc2c(CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]23C)c1C=C	Spruceanol	KNSRUHGNXCWGHF-GGPKGHCWSA-N	InChI=1S/C20H28O2/c1-6-13-12(2)16(21)11-15-14(13)7-8-17-19(3,4)18(22)9-10-20(15,17)5/h6,11,17-18,21-22H,1,7-10H2,2-5H3/t17-,18-,20+/m1/s1	C20H28O2	300.436				cas	72963-56-5;	;kegg	C09188;	;knapsack	C00003484;	;formula	C20H28O2
chebi:81014				3beta-hydroxycholest-5-en-26-oic acid		3beta-Hydroxy-5-cholestenoic acid	3-HCOA	C27H44O3	C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	(3beta)-hydroxycholest-5-en-26-oic acid	WVXOMPRLWLXFAP-AMQKJUDNSA-N	3-Hydroxy-5-cholestenoic acid	InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18?,20+,21+,22-,23+,24+,26+,27-/m1/s1	416.63650	3-Hydroxy-5-cholesten-26-oic acid		chebi:35348	chebi:25384		kegg	C17333;	;hmdb	HMDB12453;	;formula	C27H44O3;	;cas	6561-58-6;	;reaxys	3170242;	;pmid	20843794
chebi:81784				triflumizole		C15H15ClF3N3O	CCCOC\\C(=N/c1ccc(Cl)cc1C(F)(F)F)n1ccnc1	InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3/b21-14+	NF-114	(E)-4-chloro-alpha,alpha,alpha-trifluoro-N-(1-imidazol-1-yl-2-propoxyethylidene)-o-toluidine	HSMVPDGQOIQYSR-KGENOOAVSA-N	345.74700	Trifumine	Procure	Triflumizol	1-[(1E)-1-[[4-chloro-2-(trifluoromethyl)phenyl]imino]-2-propoxyethyl]-1H-imidazole	(1E)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-imidazol-1-yl)-2-propoxyethanimine	[N(E)]-4-chloro-N-[1-(1H-imidazol-1-yl)-2-propoxyethylidene]-2-(trifluoromethyl)benzenamine	(1E)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-imidazol-1-yl)-2-propoxyethan-1-imine	Terraguard	Condor		chebi:25698		pesticides	triflumizole;	;kegg	C18493;	;formula	C15H15ClF3N3O;	;cas	99387-89-0	68694-11-1;	;agr	IND87016533;	;reaxys	6960813;	;pmid	21589122	23211365	23086663	3624378	17723736
chebi:5780				hydrocodone bitartrate		Hydrocodone bitartrate hydrate	(C18H21NO3)2.(C4H6O6)2.5H2O	JMBRWJAVUIITGV-LNNMZZBZSA-N	3-methoxy-17-methyl-4,5alpha-epoxymorphinan-6-one (2R,3R)-2,3-dihydroxybutanedioic acid pentahydrate	988.97864	Dihydrocodeinone bitartrate 2.5 hydrate	InChI=1S/2C18H21NO3.2C4H6O6.5H2O/c2*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;2*5-1(3(7)8)2(6)4(9)10;;;;;/h2*3,6,11-12,17H,4-5,7-9H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10);5*1H2/t2*11-,12+,17-,18-;2*1-,2-;;;;;/m0011...../s1	4,5alpha-Epoxy-3-methoxy-17-methylmorphinan-6-one tartrate(1:1) hydrate (2:5)	Dihydrocodeinone bitartrate hydrate	[H+].[H+].[H+].[H+].O.O.O.O.O.O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.[H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45.[H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45				beilstein	3889102;	;drugbank	DB00956;	;kegg	D00846	D03725;	;formula	(C18H21NO3)2.(C4H6O6)2.5H2O;	;cas	34195-34-1
chebi:72590				rhizoxin		[H][C@]12CC(=O)O[C@]([H])(C1)[C@H](C)\\C=C\\[C@@]1([H])O[C@]1(C)[C@@H](O)C[C@]([H])(OC(=O)[C@]1([H])O[C@@]1([H])C2)[C@H](C)[C@@H](OC)C(\\C)=C\\C=C\\C(C)=C\\c1coc(C)n1	C35H47NO9	OWPCHSCAPHNHAV-QIPOKPRISA-N	625.74900	(1S,3S,5R,8S,10S,11R,13R,14E,16R,17R)-10-hydroxy-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.0(3,5).0(11,13)]henicos-14-ene-6,19-dione	InChI=1S/C35H47NO9/c1-19(13-25-18-41-23(5)36-25)9-8-10-21(3)32(40-7)22(4)27-17-29(37)35(6)30(45-35)12-11-20(2)26-14-24(16-31(38)42-26)15-28-33(43-28)34(39)44-27/h8-13,18,20,22,24,26-30,32-33,37H,14-17H2,1-7H3/b9-8+,12-11+,19-13+,21-10+/t20-,22+,24+,26-,27+,28+,29+,30-,32+,33-,35-/m1/s1	WF-1360	Antibiotic WF-1360		chebi:32955	chebi:25105		cas	90996-54-6;	;pmid	3753552	3120782	8392827	18344330	3755426	11169722	2364385;	;formula	C35H47NO9;	;reaxys	5915392
chebi:94174				N-methyl-N-(phenylmethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3-piperidinecarboxamide		390.443	InChI=1S/C22H25F3N2O/c1-26(14-17-8-3-2-4-9-17)21(28)19-11-7-13-27(16-19)15-18-10-5-6-12-20(18)22(23,24)25/h2-6,8-10,12,19H,7,11,13-16H2,1H3	C22H25F3N2O	CN(CC1=CC=CC=C1)C(=O)C2CCCN(C2)CC3=CC=CC=C3C(F)(F)F	NXOPRQUIKXFMJJ-UHFFFAOYSA-N				lincs	LSM-4794;	;formula	C22H25F3N2O
chebi:91781				LSM-1674		C20H25N3	307.433	C1C[C@@H]2[C@@H](C3CCC2N4[C@H]3C5=C(CC4)C6=CC=CC=C6N5)NC1	InChI=1S/C20H25N3/c1-2-6-16-12(4-1)13-9-11-23-17-8-7-15(20(23)19(13)22-16)18-14(17)5-3-10-21-18/h1-2,4,6,14-15,17-18,20-22H,3,5,7-11H2/t14-,15?,17?,18-,20+/m0/s1	SBGPASZOVGSOFJ-ZOWGRLGGSA-N				lincs	LSM-1674;	;formula	C20H25N3
chebi:88024				4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate		C12=C(C(=C(C=C1C=C(C(=C2O)/N=N/C=3C=CC(=CC3)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)/N=N/C=4C=CC(=CC4)[N+](=O)[O-])N	C22H13N6O12S3	TWXYZBYSOWJDEU-OWUYFMIJSA-K	649.571	InChI=1S/C22H16N6O12S3/c23-19-18-11(9-16(42(35,36)37)20(19)26-24-12-1-5-14(6-2-12)28(30)31)10-17(43(38,39)40)21(22(18)29)27-25-13-3-7-15(8-4-13)41(32,33)34/h1-10,29H,23H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)/p-3/b26-24+,27-25+	4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate		chebi:33554		formula	C22H13N6O12S3
chebi:128171				1-cyclohexyl-3-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		586.807	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4CC4	C33H54N4O5	OYTWRKZESVKYOW-PBANKSGMSA-N	InChI=1S/C33H54N4O5/c1-23-19-37(24(2)22-38)32(39)29-18-28(35-33(40)34-27-11-6-5-7-12-27)15-16-30(29)42-25(3)10-8-9-17-41-31(23)21-36(4)20-26-13-14-26/h15-16,18,23-27,31,38H,5-14,17,19-22H2,1-4H3,(H2,34,35,40)/t23-,24+,25-,31-/m0/s1		chebi:24995		lincs	LSM-39726;	;formula	C33H54N4O5
chebi:126053				4-[(3aR,4S,9bS)-1-acetyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile		InChI=1S/C22H23N3O2/c1-14(27)25-10-9-18-21(13-26)24(2)20-8-7-17(11-19(20)22(18)25)16-5-3-15(12-23)4-6-16/h3-8,11,18,21-22,26H,9-10,13H2,1-2H3/t18-,21+,22-/m0/s1	C22H23N3O2	361.438	CC(=O)N1CC[C@@H]2[C@H]1C3=C(C=CC(=C3)C4=CC=C(C=C4)C#N)N([C@@H]2CO)C	NVEHITWFSBUOCD-BWAGFHJFSA-N				lincs	LSM-37620;	;formula	C22H23N3O2
chebi:57866				3-methylthiopropylaminium		KKYSBGWCYXYOHA-UHFFFAOYSA-O	106.21000	3-methylthiopropylaminium(1+)	C4H12NS	3-methylthiopropylaminium cation	CSCCC[NH3+]	InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3/p+1	3-(methylsulfanyl)propan-1-aminium				formula	C4H12NS
chebi:28607		chebi:3879	chebi:23385	chebi:39643		coproporphyrinogen I		660.75672	3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropionic acid	InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)	Coproporphyrinogen I	WIUGGJKHYQIGNH-UHFFFAOYSA-N	COPROPORPHYRIN I	3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrapropanoic acid	C36H44N4O8	Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O		chebi:15438		beilstein	1208396;	;pdbechem	1CP;	;kegg	C05768;	;formula	C36H44N4O8
chebi:110508				2-[(1S,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		391.462	InChI=1S/C20H29N3O5/c1-22(2)10-18(25)21-12-5-6-16-14(7-12)15-8-13(9-19(26)23(3)4)27-17(11-24)20(15)28-16/h5-7,13,15,17,20,24H,8-11H2,1-4H3,(H,21,25)/t13-,15-,17-,20+/m0/s1	QAHMIWPLJULOCY-NUADTHGBSA-N	C20H29N3O5	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)N(C)C		chebi:22475		lincs	LSM-21955;	;formula	C20H29N3O5
chebi:127667				2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-[[oxo-[4-(trifluoromethyl)phenyl]methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		IHFHUJYSWKNBRD-FBBABVLZSA-N	506.472	C25H25F3N2O6	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)C(F)(F)F)CC(=O)OC	InChI=1S/C25H25F3N2O6/c1-30-19-9-8-17(12-22(31)34-2)36-21(19)13-35-20-10-7-16(11-18(20)24(30)33)29-23(32)14-3-5-15(6-4-14)25(26,27)28/h3-7,10-11,17,19,21H,8-9,12-13H2,1-2H3,(H,29,32)/t17-,19+,21+/m0/s1				lincs	LSM-39224;	;formula	C25H25F3N2O6
chebi:60097				2,5-dimethylphenyl isocyanate		2,5-dimethyl phenylisocyanate	147.17390	2,5-dimethylphenylisocyanate	Cc1ccc(C)c(c1)N=C=O	C9H9NO	SOXVXJQIQVOCAY-UHFFFAOYSA-N	InChI=1S/C9H9NO/c1-7-3-4-8(2)9(5-7)10-6-11/h3-5H,1-2H3	2-isocyanato-1,4-dimethylbenzene				beilstein	1100841;	;cas	40397-98-6;	;pmid	20568997	21878336;	;formula	C9H9NO;	;reaxys	1100841
chebi:102772				2-[(3S,6aS,8R,10aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		C31H34N2O6	C1C[C@H]2[C@@H](COC[C@H](CN2CC3=CC4=C(C=C3)OCO4)O)O[C@H]1CC(=O)NC5=CC=C(C=C5)C6=CC=CC=C6	InChI=1S/C31H34N2O6/c34-25-17-33(16-21-6-13-28-29(14-21)38-20-37-28)27-12-11-26(39-30(27)19-36-18-25)15-31(35)32-24-9-7-23(8-10-24)22-4-2-1-3-5-22/h1-10,13-14,25-27,30,34H,11-12,15-20H2,(H,32,35)/t25-,26+,27-,30+/m0/s1	OJBHRHOQEWVARJ-DEJVGURISA-N	530.613				lincs	LSM-14118;	;formula	C31H34N2O6
chebi:1182				2-Ketoepimanool		304.468	UPIJHQOLJKUYGG-RAUXBKROSA-N	InChI=1S/C20H32O2/c1-7-19(5,22)11-10-16-14(2)8-9-17-18(3,4)12-15(21)13-20(16,17)6/h7,16-17,22H,1-2,8-13H2,3-6H3/t16-,17-,19+,20+/m0/s1	C[C@](O)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CC(=O)C[C@]12C)C=C	C20H32O2	2-Ketoepimanool				cas	86561-13-9;	;kegg	C09124;	;knapsack	C00003449;	;formula	C20H32O2
chebi:93076				4-fluorobenzoic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CC=C(C=C4)F	C23H15FN2O3S	BZGQMGJZXODGJM-UHFFFAOYSA-N	418.442	InChI=1S/C23H15FN2O3S/c24-18-12-10-17(11-13-18)22(27)28-14-3-4-15-30-23-26-25-21(29-23)20-9-5-7-16-6-1-2-8-19(16)20/h1-2,5-13H,14-15H2				lincs	LSM-3371;	;formula	C23H15FN2O3S
chebi:40356				N-acetyl-alpha-D-galactosamine		Tn saccharide component	alpha-GalpNAc	2-(acetylamino)-2-deoxy-alpha-D-galactopyranose	N-acetyl-alpha-D-galactosamine	Tn	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	Tn antigen saccharide component	Tn saccharide	TN antigen saccharide	TN saccharide	GalNAc-alpha	TN saccharide component	221.20780	InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1	OVRNDRQMDRJTHS-CBQIKETKSA-N	Tn antigen saccharide	C8H15NO6	TN antigen saccharide component	2-acetamido-2-deoxy-alpha-D-galactopyranose	alpha-GalNAc		chebi:28037		cas	14215-68-0;	;formula	C8H15NO6;	;metacyc	CPD-3604;	;patent	US5527891	EP0788504;	;reaxys	1429040;	;pmid	17991151	2800471	19443021	15936003	3378242
chebi:106578				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		LTXUUMGQLHONAZ-YDIMBITNSA-N	CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C	InChI=1S/C26H36N4O4/c1-6-25(31)28-21-9-10-23-22(12-21)26(32)29(4)16-24(33-5)18(2)14-30(19(3)17-34-23)15-20-8-7-11-27-13-20/h7-13,18-19,24H,6,14-17H2,1-5H3,(H,28,31)/t18-,19+,24-/m1/s1	C26H36N4O4	468.589		chebi:24995		lincs	LSM-17936;	;formula	C26H36N4O4
chebi:125806				4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		CN(C)C(=O)C1=CC=C(C=C1)C2=CC3=C(C=C2)N[C@@H]([C@H]4[C@@H]3N(CC4)CC5=CC=CC=C5OC)CO	C29H33N3O3	HBGBSAKVKNQWOX-AQHOXQCLSA-N	InChI=1S/C29H33N3O3/c1-31(2)29(34)20-10-8-19(9-11-20)21-12-13-25-24(16-21)28-23(26(18-33)30-25)14-15-32(28)17-22-6-4-5-7-27(22)35-3/h4-13,16,23,26,28,30,33H,14-15,17-18H2,1-3H3/t23-,26+,28-/m0/s1	471.592				lincs	LSM-37374;	;formula	C29H33N3O3
chebi:10001				Visnadin		InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11-,18-,19-/m1/s1	Visnadine	Visnadin	C21H24O7	388.412	CC[C@@H](C)C(=O)O[C@@H]1[C@H](OC(C)=O)c2c(OC1(C)C)ccc1ccc(=O)oc21	GVBNSPFBYXGREE-CXWAGAITSA-N				cas	477-32-7;	;kegg	C09316	D08735;	;knapsack	C00002504;	;formula	C21H24O7
chebi:115993				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		C27H41N3O5	CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCCCC3)OC[C@@H]1C)C)OC)C	RENBNVSQSOQEFF-YDIMBITNSA-N	487.633	InChI=1S/C27H41N3O5/c1-6-25(31)30-15-18(2)24(34-5)16-29(4)27(33)22-13-12-21(14-23(22)35-17-19(30)3)28-26(32)20-10-8-7-9-11-20/h12-14,18-20,24H,6-11,15-17H2,1-5H3,(H,28,32)/t18-,19+,24-/m1/s1		chebi:24995		lincs	LSM-27449;	;formula	C27H41N3O5
chebi:117926				N-[(2R,3R,6R)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide		InChI=1S/C20H30FN3O6S/c21-16-3-1-2-4-19(16)31(27,28)22-8-7-15-5-6-17(18(14-25)30-15)23-20(26)13-24-9-11-29-12-10-24/h1-4,15,17-18,22,25H,5-14H2,(H,23,26)/t15-,17-,18+/m1/s1	OCKURQXTXDTUJZ-NXHRZFHOSA-N	C20H30FN3O6S	459.534	C1C[C@H]([C@@H](O[C@H]1CCNS(=O)(=O)C2=CC=CC=C2F)CO)NC(=O)CN3CCOCC3		chebi:22475		lincs	LSM-29375;	;formula	C20H30FN3O6S
chebi:68476				alpha-D-Gal-(1->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc		alphaGal1-3betaGal1-3betaGlcNAc	C20H35NO16	Galalpha1-3Galbeta1-3GlcNAcbeta	alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O	545.48900	Gala1-3Galb1-3GlcNAcb	CGMBNPCAOYSHCK-QKUIVJGGSA-N	InChI=1S/C20H35NO16/c1-5(25)21-9-16(11(27)7(3-23)33-18(9)32)36-20-15(31)17(12(28)8(4-24)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13+,14-,15-,16-,17+,18-,19-,20+/m1/s1	alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcNAc		chebi:63116		reaxys	14254221;	;formula	C20H35NO16;	;pmid	19443021	25568069
chebi:26953				thioadenosine		thioadenosines		chebi:22260		formula	
chebi:41922		chebi:41920	chebi:4531		diethylstilbestrol		CC\\C(c1ccc(O)cc1)=C(\\CC)c1ccc(O)cc1	diethylstilbestrolum	DES	4,4'-dihydroxy-alpha,beta-diethylstilbene	4,4'-(3E)-hex-3-ene-3,4-diyldiphenol	Diethylstilbestrol	trans-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol	trans-Diethylstilbestrol	C18H20O2	diethylstilbestrol	(E)-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol	268.35020	dietilestilbestrol	trans-Diethylstilbesterol	(E)-3,4-bis(4-hydroxyphenyl)-3-hexene	alpha,alpha'-diethyl-(E)-4,4'-stilbenediol	trans-Diethylstilboesterol	Distilbene	RGLYKWWBQGJZGM-ISLYRVAYSA-N	InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+				wikipedia	Diethylstilbestrol;	;cas	56-53-1;	;kegg	C07620	D00577;	;hmdb	HMDB14400;	;formula	C18H20O2	268.35020;	;beilstein	2056095;	;drugbank	DB00255;	;pmid	21852823	24247716	8832405	21795073	12877905
chebi:34817				Leucomycin A7		757.907	InChI=1S/C38H63NO14/c1-10-28(43)51-36-24(5)49-30(20-38(36,6)46)52-33-23(4)50-37(32(45)31(33)39(7)8)53-34-25(16-17-40)18-21(2)26(41)15-13-11-12-14-22(3)48-29(44)19-27(42)35(34)47-9/h11-13,15,17,21-27,30-37,41-42,45-46H,10,14,16,18-20H2,1-9H3/b12-11+,15-13+/t21-,22-,23-,24+,25+,26+,27-,30+,31-,32-,33-,34+,35+,36+,37+,38-/m1/s1	CCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\\C=C\\C=C\\C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]2OC)[C@H](O)[C@H]1N(C)C	Leucomycin A7	C38H63NO14	CQSPEFZMAFYKML-RQWHEHCQSA-N		chebi:25106		cas	18361-47-2;	;kegg	C14060;	;knapsack	C00018745;	;formula	C38H63NO14
chebi:30290				trihydridoantimony(.1+)		trihydridoantimony(.1+)	124.78382	SbH3(.+)	InChI=1S/Sb.3H/q+1;;;	H3Sb	[H][Sb+]([H])[H]	stibaniumyl	FKJVZIKVABFTKK-UHFFFAOYSA-N	[SbH3](.+)				formula	H3Sb
chebi:114138				(2S,3S)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		KSFWKEJSKQZBOG-ZUHGBKBGSA-N	InChI=1S/C32H37N3O4/c1-22-18-35(23(2)21-36)32(38)29-16-26(11-10-24(3)37)17-33-31(29)39-30(22)20-34(4)19-25-12-14-28(15-13-25)27-8-6-5-7-9-27/h5-9,12-17,22-24,30,36-37H,18-21H2,1-4H3/t22-,23-,24-,30+/m0/s1	527.655	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	C32H37N3O4				lincs	LSM-25569;	;formula	C32H37N3O4
chebi:45373		chebi:9333	chebi:45370		sulfanilamide		Nc1ccc(cc1)S(N)(=O)=O	sulfamine	p-aminobenzenesulfonamide	Prontosil album	p-aminobenzenesulfamide	Sulfamine	Sulfanilamide	para-aminobenzenesulfonamide	4-aminobenzene sulfonic acid amide	Streptocide	SA	4-aminobenzenesulfonamide	C6H8N2O2S	InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)	4-azanylbenzenesulfonamide	sulphanilamide	FDDDEECHVMSUSB-UHFFFAOYSA-N	172.20600	SULFANILAMIDE		chebi:35358	chebi:87228		wikipedia	Sulfanilamide;	;lincs	LSM-6524;	;kegg	D08543	C07458;	;formula	172.20600	C6H8N2O2S;	;beilstein	511852;	;pdbechem	SAN;	;reaxys	511852;	;cas	63-74-1;	;hmdb	HMDB14404;	;gmelin	83068;	;drugbank	DB00259;	;pmid	9639594	23561569	22974493	23294218	22214209	23122138	22342371	23065453	23061287	23476893	2420897
chebi:122716				N-[(5R,6R,9S)-8-benzoyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		YAGNFVDOBCIATK-YTZAWJCFSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3	467.558	C26H33N3O5	InChI=1S/C26H33N3O5/c1-17-14-29(25(31)20-9-7-6-8-10-20)18(2)16-34-23-13-21(27-19(3)30)11-12-22(23)26(32)28(4)15-24(17)33-5/h6-13,17-18,24H,14-16H2,1-5H3,(H,27,30)/t17-,18+,24+/m1/s1		chebi:24995		lincs	LSM-34159;	;formula	C26H33N3O5
chebi:69533		chebi:8906		rubiadin		1,3-dihydroxy-2-methylanthracene-9,10-dione	Cc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O	IRZTUXPRIUZXMP-UHFFFAOYSA-N	254.23750	InChI=1S/C15H10O4/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,16-17H,1H3	C15H10O4		chebi:37484		kegg	C10402;	;formula	C15H10O4;	;cas	117-02-2;	;patent	KR20120033699;	;pmid	19793347	24062780	10410466	20965744	21973054	16213120	9425750	22822668;	;knapsack	C00002862;	;reaxys	1885558
chebi:25311				methylisocitric acid				chebi:27093		
chebi:104570				4-(dimethylamino)-N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		LTGDTYHJVMKPBL-GRSOWLQASA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C	C29H50N4O5	534.732	InChI=1S/C29H50N4O5/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-28(35)12-10-15-31(4)5)13-14-26(25)38-23(3)11-8-9-16-37-27(21)19-32(6)7/h13-14,17,21-23,27,34H,8-12,15-16,18-20H2,1-7H3,(H,30,35)/t21-,22+,23+,27-/m1/s1		chebi:24995		lincs	LSM-15934;	;formula	C29H50N4O5
chebi:64386				thiosultap monosodium		333.40200	InChI=1S/C5H13NO6S4.Na/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12;/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12);/q;+1/p-1	MBNMHBAJUNHZRE-UHFFFAOYSA-M	monosultap	sodium S-[2-(dimethylamino)-3-(sulfosulfanyl)propyl] sulfurothioate	[Na+].CN(C)C(CSS(O)(=O)=O)CSS([O-])(=O)=O	C5H12NNaO6S4	S,S'-(2-(Dimethylamino)trimethylene)thiosulfate sodium salt	Thiosultap-monosodium				cas	29547-00-0;	;patent	CN101204155	CN101293862	CN101648898	WO2011066770	CN101268779	CN101669470;	;reaxys	18567209;	;formula	C5H12NNaO6S4;	;pmid	18172878	21510218	22033653	18232403
chebi:16777		chebi:3064	chebi:13892	chebi:22752		berbamunine		FDABVSXGAMFQQH-XZWHSSHBSA-N	(1S)-1-[4-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol	C36H40N2O6	Berbamunine	(1S)-1,2,3,4-Tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol	COc1cc2CCN(C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O	596.71268	(1S)-1,2,3,4-tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol	InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30+/m0/s1				cas	485-18-7;	;kegg	C05177;	;knapsack	C00027522	C00025262;	;formula	C36H40N2O6
chebi:133623				1-pentadecanoyl-2-oleoyl-sn-glycero-3-phosphocholine		1-pentadecanoyl-2-(9Z-octadecenoyl)-glycero-3-phosphocholine	Phosphatidylcholine(15:0/18:1)	InChI=1S/C41H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h20-21,39H,6-19,22-38H2,1-5H3/b21-20-/t39-/m1/s1	GPC(15:0/18:1)	1-pentadecanoyl-2-oleoyl-GPC (15:0/18:1)	C(CCCCCCC/C=C\\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCCCCCCCCC	746.051	PC(15:0/18:1)	Phosphatidylcholine(15:0/18:1n9)	1-pentadecanoyl-2-oleoyl-GPC	PC(15:0/18:1w9)	Phosphatidylcholine(15:0/18:1w9)	PC(15:0/18:1n9)	1-pentadecanoyl-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine	C41H80NO8P	ZEWLMKXMNQOCOQ-KUNNKMQBSA-N	(2R)-2-{[(9Z)-octadec-9-enoyl]oxy}-3-(pentadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(15:0/18:1(9Z))	PC(33:1)	Phosphatidylcholine(33:1)		chebi:86472		hmdb	HMDB07939;	;formula	C41H80NO8P;	;lipid_maps_instance	LMGP01011415
chebi:61675				(R)-hydnocarpic acid		252.39230	OC(=O)CCCCCCCCCC[C@@H]1CCC=C1	11-[(1R)-cyclopent-2-en-1-yl]undecanoic acid	C16H28O2	(R)-2-cyclopentene-1-undecanoic acid	11-((R)-Cyclopent-2-enyl)-undecansaeure	SRELFLQJDOTNLJ-HNNXBMFYSA-N	(R)-11-(cyclopent-2-enyl)hendecanoic acid	InChI=1S/C16H28O2/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-15/h9,12,15H,1-8,10-11,13-14H2,(H,17,18)/t15-/m0/s1	11-(2-Cyclopenten-1-yl)undecanoic acid		chebi:61671		cas	459-67-6;	;kegg	C16795;	;reaxys	3202412;	;formula	C16H28O2;	;pmid	4799554
chebi:90751				L-seryl-L-tyrosine 2-naphthylamide		C22H23N3O4	393.437	N([C@H](C(=O)NC=1C=CC2=C(C1)C=CC=C2)CC=3C=CC(=CC3)O)C([C@@H](N)CO)=O	seryltyrosine 2-naphthylamide	Ser-Tyr 2-naphthylamide	MAQKGNBGUVFWNR-PMACEKPBSA-N	L-seryl-N-naphthalen-2-yl-L-tyrosinamide	InChI=1S/C22H23N3O4/c23-19(13-26)21(28)25-20(11-14-5-9-18(27)10-6-14)22(29)24-17-8-7-15-3-1-2-4-16(15)12-17/h1-10,12,19-20,26-27H,11,13,23H2,(H,24,29)(H,25,28)/t19-,20-/m0/s1	L-Ser-L-Tyr 2-naphthylamide		chebi:46761	chebi:88330		reaxys	3633494;	;formula	C22H23N3O4
chebi:91080				tetrasodium 5'-phosphonatopyridoxal-6-azobenzene-2,4-disulfonate		C14H10N3Na4O12PS2	KURWUCJJNVPCHT-UHFFFAOYSA-J	sodium 5'-phosphonatopyridoxal-6-azobenzene-2,4-disulfonate	599.308	tetrasodium 4-({4-formyl-5-hydroxy-6-methyl-3-[(phosphonatooxy)methyl]pyridin-2-yl}diazenyl)benzene-1,3-disulfonate	C=1(C(=C(C(=NC1N=NC2=CC=C(C=C2S([O-])(=O)=O)S([O-])(=O)=O)C)O)C(=O)[H])COP([O-])(=O)[O-].[Na+].[Na+].[Na+].[Na+]	PPADS tetrasodium salt	InChI=1S/C14H14N3O12PS2.4Na/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28;;;;/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28);;;;/q;4*+1/p-4				pmid	1330591	8306091	26680209	26472871	26647910;	;formula	C14H10N3Na4O12PS2;	;reaxys	8180951
chebi:6613				MC-4379		COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O	342.131	InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3	SUSRORUBZHMPCO-UHFFFAOYSA-N	MC-4379	C14H9Cl2NO5		chebi:25553		cas	42576-02-3;	;kegg	C11066;	;formula	C14H9Cl2NO5
chebi:93744				N-(1-naphthalenylmethyl)-2-thiophenecarboxamide		C16H13NOS	InChI=1S/C16H13NOS/c18-16(15-9-4-10-19-15)17-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-10H,11H2,(H,17,18)	AKTJAXKMJDHOHK-UHFFFAOYSA-N	267.347	C1=CC=C2C(=C1)C=CC=C2CNC(=O)C3=CC=CS3				lincs	LSM-4244;	;formula	C16H13NOS
chebi:119003				N-[2-[(2R,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]ethyl]-3,5-dichlorobenzamide		InChI=1S/C21H24Cl2N2O5S/c22-15-10-14(11-16(23)12-15)21(27)24-9-8-17-6-7-19(20(13-26)30-17)25-31(28,29)18-4-2-1-3-5-18/h1-5,10-12,17,19-20,25-26H,6-9,13H2,(H,24,27)/t17-,19-,20-/m1/s1	C21H24Cl2N2O5S	DOQFJJOYHUUDAI-MISYRCLQSA-N	487.398	C1C[C@H]([C@H](O[C@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NS(=O)(=O)C3=CC=CC=C3				lincs	LSM-30452;	;formula	C21H24Cl2N2O5S
chebi:82280				Dimethylcarbamoyl chloride		YIIMEMSDCNDGTB-UHFFFAOYSA-N	CN(C)C(Cl)=O	InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3	107.53900	C3H6ClNO				cas	79-44-7;	;kegg	C19175;	;formula	C3H6ClNO
chebi:25629		chebi:231588		stearate		stearate	octadecanoate	octadecanoic acid, ion(1-)	CH3-[CH2]16-COO(-)	InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/p-1	283.46930	CCCCCCCCCCCCCCCCCC([O-])=O	QIQXTHQIDYTFRH-UHFFFAOYSA-M	stearic acid, ion(1-)	C18H35O2	Stearate		chebi:58954	chebi:78125	chebi:57560		beilstein	3590530;	;kegg	C01530;	;gmelin	344065;	;formula	C18H35O2;	;cas	646-29-7;	;reaxys	3590530;	;pmid	19184617	3180776	7452460	16401590;	;metacyc	STEARIC_ACID
chebi:64317				isoprenaline		CC(C)NCC(O)c1ccc(O)c(O)c1	isoprenalina	isopropyl noradrenaline	isoprenaline	isoproterenol	InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3	C11H17NO3	JWZZKOKVBUJMES-UHFFFAOYSA-N	1-(3,4-dihydroxyphenyl)-2-isopropylaminoethanol	N-isopropyl-beta-dihydroxyphenyl-beta-hydroxyethylamine	Isoprenaline	211.25760	1-(3,4-dihydroxyphenyl)-2-(isopropylamino)ethanol	4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol	isoprenalinum	(+-)-isoprenaline	3,4-dihydroxy-alpha-[(isopropylamino)methyl]benzyl alcohol	alpha-(isopropylaminomethyl)protocatechuyl alcohol	N-isopropylnorepinephrine	(+-)-isoproterenol	N-isopropylnoradrenaline		chebi:35681		wikipedia	Isoprenaline;	;lincs	LSM-4311;	;kegg	C07056	D08090;	;formula	C11H17NO3;	;patent	US2308232	DE723278;	;cas	7683-59-2;	;drugbank	DB01064;	;reaxys	2213857
chebi:38407		chebi:25424	chebi:36156		muconic acid		TXXHDPDFNKHHGW-UHFFFAOYSA-N	butadiene-1,4-dicarboxylic acid	2,4-hexadienedioic acid	InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)	hexa-2,4-dienedioic acid	[H]C(=CC=C([H])C(O)=O)C(O)=O	C6H6O4	1,3-butadiene-1,4-dicarboxylic acid	142.10944		chebi:24553		beilstein	1756239	1722248;	;cas	505-70-4;	;pmid	23079953	23164574	24657371	24751381;	;formula	C6H6O4	142.10944
chebi:435764		chebi:10484	chebi:69979		(-)-hinokiresinol		252.30770	C=1C(=CC=C(C1)O)[C@@H](C=C)/C=C/C2=CC=C(C=C2)O	4-[(1E,3S)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol	4-[(1E,3S)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenol	252.308	C17H16O2	InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3+/t14-/m0/s1	VEAUNWQYYMXIRB-ZRFDWSJLSA-N		chebi:131953		cas	17676-24-3;	;kegg	C10628;	;formula	C17H16O2	252.30770;	;beilstein	1971903;	;patent	EP2323641	US2009312274;	;pmid	18093914	20091263	10909263	14561517	17886842	11684179	16309307	16884819	20165801	17051467;	;knapsack	C00000722
chebi:80488				5-Deoxyleucopelargonidin		NTLUSUFJOUMRLA-SOUVJXGZSA-N	274.26870	InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,13-19H/t13-,14-,15+/m0/s1	O[C@H]1[C@@H](O)c2ccc(O)cc2O[C@@H]1c1ccc(O)cc1	C15H14O5		chebi:60835		kegg	C16415;	;knapsack	C00020071;	;formula	C15H14O5
chebi:110829				1-(4-fluorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H31FN4O4	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C	458.527	InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-10-9-19(11-20(21)23(30)29(3)13-22(15)32-4)28-24(31)27-18-7-5-17(25)6-8-18/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16-,22+/m1/s1	NUZAMTOBMKNCBP-MCFFVMPBSA-N		chebi:24995		lincs	LSM-22273;	;formula	C24H31FN4O4
chebi:111499				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		NYPOLWMMHTZHKU-IQLGONJTSA-N	C32H44N4O7	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	InChI=1S/C32H44N4O7/c1-22-17-36(23(2)20-37)32(39)16-25-15-26(33-31(38)8-9-35-10-12-40-13-11-35)5-7-27(25)43-30(22)19-34(3)18-24-4-6-28-29(14-24)42-21-41-28/h4-7,14-15,22-23,30,37H,8-13,16-21H2,1-3H3,(H,33,38)/t22-,23-,30-/m1/s1	596.716				lincs	LSM-22955;	;formula	C32H44N4O7
chebi:130449				(5R)-5-phenyl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		ITLIOJPUMATNOG-AWEZNQCLSA-N	C15H18N4O2	286.330	InChI=1S/C15H18N4O2/c20-15-8-4-7-13-9-16-18-19(13)11-21-10-14(17-15)12-5-2-1-3-6-12/h1-3,5-6,9,14H,4,7-8,10-11H2,(H,17,20)/t14-/m0/s1	C1CC2=CN=NN2COC[C@H](NC(=O)C1)C3=CC=CC=C3				lincs	LSM-41998;	;formula	C15H18N4O2
chebi:100484				N-[(2S,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide		InChI=1S/C24H34F2N2O4S/c1-17-6-9-22(10-7-17)33(30,31)28(19(3)16-29)13-18(2)24(32-5)15-27(4)14-20-12-21(25)8-11-23(20)26/h6-12,18-19,24,29H,13-16H2,1-5H3/t18-,19+,24-/m0/s1	484.602	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H](C)[C@H](CN(C)CC2=C(C=CC(=C2)F)F)OC)[C@H](C)CO	VKCFDPYGFDYBIC-GLDPYIMESA-N	C24H34F2N2O4S		chebi:35358		lincs	LSM-11858;	;formula	C24H34F2N2O4S
chebi:130711				2-[(3R,6aR,8S,10aR)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		InChI=1S/C29H32N2O6S/c32-24-18-31(38(34,35)26-9-5-2-6-10-26)27-16-15-25(37-28(27)20-36-19-24)17-29(33)30-23-13-11-22(12-14-23)21-7-3-1-4-8-21/h1-14,24-25,27-28,32H,15-20H2,(H,30,33)/t24-,25+,27-,28+/m1/s1	C1C[C@@H]2[C@H](COC[C@@H](CN2S(=O)(=O)C3=CC=CC=C3)O)O[C@@H]1CC(=O)NC4=CC=C(C=C4)C5=CC=CC=C5	536.641	C29H32N2O6S	XFJSJULDCDPUBQ-PSXRRJEGSA-N				lincs	LSM-42260;	;formula	C29H32N2O6S
chebi:60527				O-(cyclohexanecarbonyl)lysergol		(6-methyl-9,10-didehydroergolin-8beta-yl)methyl cyclohexanecarboxylate	NHINDOWVGVTFBF-QVKFZJNVSA-N	364.48060	InChI=1S/C23H28N2O2/c1-25-13-15(14-27-23(26)16-6-3-2-4-7-16)10-19-18-8-5-9-20-22(18)17(12-24-20)11-21(19)25/h5,8-10,12,15-16,21,24H,2-4,6-7,11,13-14H2,1H3/t15-,21-/m1/s1	O-cyclohexanoyl-lysergol	C23H28N2O2	[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](COC(=O)C1CCCCC1)CN2C)c34		chebi:50754		beilstein	6001868;	;formula	C23H28N2O2
chebi:79020				alpha,beta-unsaturated monocarboxylic acid		2,3-unsaturated monocarboxylic acid	alpha,beta-unsaturated monocarboxylic acids	2,3-unsaturated monocarboxylic acids		chebi:25384		
chebi:88999				TG(18:1(11Z)/16:0/18:1(9Z))[iso6]		Tracylglycerol(18:1w7/16:0/18:1w9)	TAG(18:1w7/16:0/18:1w9)	TG(18:1w7/16:0/18:1w9)	TAG(18:1n7/16:0/18:1n9)	Triacylglycerol	Tracylglycerol(18:1/16:0/18:1)	(2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl (11Z)-octadec-11-enoate	TAG(52:2)	TG(18:1/16:0/18:1)	TG(52:2)	Tracylglycerol(52:2)	859.397	InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h19,22,26,28,52H,4-18,20-21,23-25,27,29-51H2,1-3H3/b22-19-,28-26-/t52-/m1/s1	1-Vaccenoyl-2-palmitoyl-3-oleoyl-glycerol	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\CCCCCCCC)=O	HYQDVSFOHNVBHQ-RXBOFXCQSA-N	Tracylglycerol(18:1n7/16:0/18:1n9)	TG(18:1n7/16:0/18:1n9)	Triglyceride	TAG(18:1/16:0/18:1)	C55H102O6		chebi:17855		hmdb	HMDB10438;	;pmid	20671299;	;formula	C55H102O6
chebi:55327				ethylnitronate(1-)		C2H4NO2	Ethanenitronate	[ethylidene(oxido)-lambda(5)-azanyl]oxidanide	InChI=1S/C2H4NO2/c1-2-3(4)5/h2H,1H3/q-1	CC=[N+]([O-])[O-]	74.05870	Nitroethane anion	Nitroethane aci-anion	aci-Nitroethane ion(1-)	YERBBVNYIKLXDM-UHFFFAOYSA-N				cas	25590-58-3;	;kegg	C18091;	;pmid	19577534;	;formula	C2H4NO2
chebi:86661				L-methionine methylsulfonium iodide		[I-].C[S+](C)CCC(N)C(O)=O	(3-amino-3-carboxy-propyl)-dimethyl-sulfanium iodide	290.978997688	YFDARUPBTIEXOS-UHFFFAOYSA-N	(3-amino-3-carboxy-propyl)-dimethyl-sulfonium iodide	C6H14INO2S	InChI=1S/C6H13NO2S.HI/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H				cas	34236-06-1;	;formula	C6H14INO2S
chebi:67491				eugenitin		C12H12O4	4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2,6-dimethyl-	COc1cc2oc(C)cc(=O)c2c(O)c1C	220.22130	RGTSAUBIQAKKLC-UHFFFAOYSA-N	InChI=1S/C12H12O4/c1-6-4-8(13)11-10(16-6)5-9(15-3)7(2)12(11)14/h4-5,14H,1-3H3				cas	480-12-6;	;pmid	21504148;	;formula	C12H12O4
chebi:48710				15-cis-zeta-carotene		InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11-,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+	15-cis-7,8,7',8'-tetrahydro-psi,psi-carotene	BIWLELKAFXRPDE-KKNUEAKSSA-N	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C/C=C(C)/C=C/C=C(\\C)CC\\C=C(/C)CCC=C(C)C	(6E,10E,12E,14E,16Z,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene	C40H60	540.90440		chebi:27362		beilstein	2422356;	;formula	C40H60;	;lipid_maps_instance	LMPR01070085
chebi:85229				N-oleoyl-sn-glycero-3-phosphoethanolamine(1-)		CCCCCCCC\\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO	VBNXVCGZJCGEKO-MZMPXXGTSA-M	C23H45NO7P	(2R)-2,3-dihydroxypropyl 2-{[(9Z)-octadec-9-enoyl]amino}ethyl phosphate	InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h9-10,22,25-26H,2-8,11-21H2,1H3,(H,24,27)(H,28,29)/p-1/b10-9-/t22-/m1/s1	N-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine	N-(9Z-octadecenoyl)-sn-glycero-3-phospho-ethanolamine(1-)	478.58020		chebi:85225		formula	C23H45NO7P
chebi:122390				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide		InChI=1S/C21H32N4O5/c26-15-19-18(24-20(27)13-16-3-1-2-7-22-16)5-4-17(30-19)6-8-23-21(28)14-25-9-11-29-12-10-25/h1-3,7,17-19,26H,4-6,8-15H2,(H,23,28)(H,24,27)/t17-,18-,19-/m1/s1	C21H32N4O5	CAYTZIHCJIWWNW-GUDVDZBRSA-N	420.503	C1C[C@H]([C@H](O[C@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)CC3=CC=CC=N3		chebi:22475		lincs	LSM-33833;	;formula	C21H32N4O5
chebi:84456				3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate		DZWHYPVPTJPQQX-MYCGWMCTSA-M	C48H71O4	COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O)C([O-])=O	3-all-trans-hexaprenyl-4-hydroxy-5-methoxybenzoate	3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate	4-hydroxy-3-methoxy-5-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzoate	InChI=1S/C48H72O4/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48(50)51)35-46(52-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3,(H,50,51)/p-1/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+	712.07550		chebi:84443		metacyc	CPD-9899;	;formula	C48H71O4
chebi:71606				salvianin(2-)		O[C@@H]1[C@@H](COC(=O)\\C=C\\c2ccc(O)c(O)c2)O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)CC([O-])=O)[C@@H](OC(=O)CC([O-])=O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1O	C42H38O24	PJBHNEIXNNZROX-QBMVVDGVSA-L	InChI=1S/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)35(55)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p-2/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1	926.73670	salvianin	3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-2-(4-hydroxyphenyl)-7-oxidochromenium-5-yl 4,6-bis-O-(carboxylatoacetyl)-beta-D-glucopyranoside		chebi:28965		formula	C42H38O24
chebi:66405				motualevic acid A		ZLIHRGDEFDFVOK-ZRDIBKRKSA-N	N-[(2E)-14,14-dibromotetradeca-2,13-dienoyl]glycine	439.18300	InChI=1S/C16H25Br2NO3/c17-14(18)11-9-7-5-3-1-2-4-6-8-10-12-15(20)19-13-16(21)22/h10-12H,1-9,13H2,(H,19,20)(H,21,22)/b12-10+	OC(=O)CNC(=O)\\C=C\\CCCCCCCCCC=C(Br)Br	C16H25Br2NO3		chebi:51751	chebi:29348	chebi:16180	chebi:25384		reaxys	19364086;	;formula	C16H25Br2NO3;	;pmid	20538459	19191563
chebi:92340				4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(2-phenylphenyl)benzamide		491.003	InChI=1S/C27H23ClN2O3S/c1-18-12-13-19(2)25(16-18)30-34(32,33)26-17-21(14-15-23(26)28)27(31)29-24-11-7-6-10-22(24)20-8-4-3-5-9-20/h3-17,30H,1-2H3,(H,29,31)	CC1=CC(=C(C=C1)C)NS(=O)(=O)C2=C(C=CC(=C2)C(=O)NC3=CC=CC=C3C4=CC=CC=C4)Cl	ZQJTYJZLKBRKPC-UHFFFAOYSA-N	C27H23ClN2O3S		chebi:22702		lincs	LSM-2415;	;formula	C27H23ClN2O3S
chebi:99986				1-(2,5-difluorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C29H32F2N6O5/c1-17-14-37(28(39)24-13-32-9-10-33-24)18(2)16-42-25-12-20(6-7-21(25)27(38)36(3)15-26(17)41-4)34-29(40)35-23-11-19(30)5-8-22(23)31/h5-13,17-18,26H,14-16H2,1-4H3,(H2,34,35,40)/t17-,18+,26-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=NC=CN=C4	ZXQGUZCJBQNBQR-DFXHWTJYSA-N	C29H32F2N6O5	582.599		chebi:24995		lincs	LSM-11365;	;formula	C29H32F2N6O5
chebi:122217				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[[4-oxanyl(oxo)methyl]amino]ethyl]-3-oxanyl]-4-pyridinecarboxamide		391.462	C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)C2CCOCC2)CO)NC(=O)C3=CC=NC=C3	ZAWCCEHPCRSVNF-BZSNNMDCSA-N	InChI=1S/C20H29N3O5/c24-13-18-17(23-20(26)14-3-8-21-9-4-14)2-1-16(28-18)5-10-22-19(25)15-6-11-27-12-7-15/h3-4,8-9,15-18,24H,1-2,5-7,10-13H2,(H,22,25)(H,23,26)/t16-,17-,18-/m0/s1	C20H29N3O5				lincs	LSM-33660;	;formula	C20H29N3O5
chebi:109621				3-[4-(4-butan-2-ylphenyl)sulfonyl-1-piperazinyl]butanoic acid		C18H28N2O4S	LGMCGWLSDVQJAE-UHFFFAOYSA-N	InChI=1S/C18H28N2O4S/c1-4-14(2)16-5-7-17(8-6-16)25(23,24)20-11-9-19(10-12-20)15(3)13-18(21)22/h5-8,14-15H,4,9-13H2,1-3H3,(H,21,22)	CCC(C)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(C)CC(=O)O	368.493		chebi:35358		lincs	LSM-21049;	;formula	C18H28N2O4S
chebi:27537		chebi:10732	chebi:27078		trans-oct-2-enoyl-CoA		oct-2-trans-enoyl-CoA	891.71568	(2E)-Octenoyl-CoA	2E-octenoyl-coenzyme A	InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b9-8+/t18-,22-,23-,24+,28-/m1/s1	trans-oct-2-enoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-oct-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	trans-Oct-2-enoyl-CoA	C29H48N7O17P3S	2E-octenoyl-CoA	trans-2-octenoyl-coenzyme A	2,3-trans-octenoyl coenzyme A	CCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	CPSDNAXXKWVYIY-NTLMCJQISA-N	oct-trans-2-enoyl-CoA	(2E)-octenoyl-coenzyme A		chebi:50998	chebi:61907		kegg	C05276;	;hmdb	HMDB03949;	;formula	C29H48N7O17P3S;	;lipid_maps_instance	LMFA07050024;	;reaxys	11165742;	;pmid	16046200;	;metacyc	CPD0-2108
chebi:130236				LSM-41785		QGQQBUILFZGYME-UQOODKLHSA-N	415.484	C[C@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)10-9-16-6-8-19(28-4)20(30-16)13-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16-,19+,20-/m0/s1	C22H29N3O5		chebi:24995		lincs	LSM-41785;	;formula	C22H29N3O5
chebi:7516				neostigmine methyl sulfate		OSZNNLWOYWAHSS-UHFFFAOYSA-M	334.390	InChI=1S/C12H19N2O2.CH4O4S/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;1-5-6(2,3)4/h6-9H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1	COS([O-])(=O)=O.CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C	Prostigmin (TN)	Neostigmine methylsulfate	C12H19N2O2.CH3O4S				cas	51-60-5;	;kegg	C08200	D00998;	;formula	C12H19N2O2.CH3O4S
chebi:66074				1-[(pentanoyl)-phloroglucinyl]-beta-D-glucopyranoside		InChI=1S/C17H24O9/c1-2-3-4-9(20)13-10(21)5-8(19)6-11(13)25-17-16(24)15(23)14(22)12(7-18)26-17/h5-6,12,14-19,21-24H,2-4,7H2,1H3/t12-,14-,15+,16-,17-/m1/s1	372.36710	CCCCC(=O)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3,5-dihydroxy-2-pentanoylphenyl beta-D-glucopyranoside	ZVEZLHVYHCHUEI-USACIQFYSA-N	C17H24O9		chebi:76224	chebi:22798		pmid	15744094;	;formula	C17H24O9;	;reaxys	10122424
chebi:84193				isomyristate		isotetradecanoate	C14H27O2	227.36350	InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/p-1	CC(C)CCCCCCCCCCC([O-])=O	YYVJAABUJYRQJO-UHFFFAOYSA-M	12-methyltridecanoate		chebi:78121	chebi:67013	chebi:57560	chebi:58956		formula	C14H27O2
chebi:4999				fenchone		1,3,3-trimethyl-2-norcamphanone	1,3,3-trimethyl-2-norbornanone	CC1(C)C2CCC(C)(C2)C1=O	fenchan-2-one	152.23344	Fenchone	LHXDLQBQYFFVNW-UHFFFAOYSA-N	InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3	C10H16O	1,3,3-trimethylbicyclo[2.2.1]heptan-2-one		chebi:36130		wikipedia	Fenchone;	;kegg	C09859	C11387;	;formula	C10H16O;	;lipid_maps_instance	LMPR0102120016;	;cas	1195-79-5	7787-20-4;	;reaxys	1861492;	;knapsack	C00011027	C00003045;	;pmid	23870987	22616953
chebi:88520				DG(18:0/18:4(6Z,9Z,12Z,15Z)/0:0)		Diacylglycerol(36:4)	Diacylglycerol	DAG(36:4)	Diglyceride	(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate	DG(36:4)	DAG(18:0/18:4w3)	Diacylglycerol(18:0/18:4n3)	DG(18:0/18:4n3)	1-Stearoyl-2-stearidonoyl-sn-glycerol	Diacylglycerol(18:0/18:4w3)	DG(18:0/18:4)	OAKDWRRHCIWFLL-XTSWYEAGSA-N	DAG(18:0/18:4n3)	DG(18:0/18:4w3)	DAG(18:0/18:4)	Diacylglycerol(18:0/18:4)	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	616.956	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,37,40H,3-5,7,9-11,13,15-17,19,21-23,25,27-36H2,1-2H3/b8-6-,14-12-,20-18-,26-24-/t37-/m0/s1	C39H68O5		chebi:18035		hmdb	HMDB07164;	;pmid	20671299;	;formula	C39H68O5
chebi:106559				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C19H31N3O7S2/c1-13-10-22(31(6,26)27)14(2)12-29-17-8-7-15(20-30(5,24)25)9-16(17)19(23)21(3)11-18(13)28-4/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14+,18-/m1/s1	477.598	C19H31N3O7S2	JGILLHKCGZDGGM-QWQRMKEZSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C		chebi:24995		lincs	LSM-17917;	;formula	C19H31N3O7S2
chebi:36009				omega-6 fatty acid		omega-6 fatty acids	omega-6 fatty acid		chebi:26208	chebi:59549		pmid	19136835	19035453
chebi:77513				5-phenylundecane		undecan-5-ylbenzene	alpha-butylheptylbenzene	C17H28	RRPCXIBGXYGQNC-UHFFFAOYSA-N	InChI=1S/C17H28/c1-3-5-7-9-13-16(12-6-4-2)17-14-10-8-11-15-17/h8,10-11,14-16H,3-7,9,12-13H2,1-2H3	CCCCCCC(CCCC)c1ccccc1	232.40420	(1-butylheptyl)benzene				cas	4537-15-9;	;reaxys	4388912;	;formula	C17H28
chebi:127472				N,N-dimethyl-3-[4-[(1R,5S)-6-(3-pyridinylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzamide		InChI=1S/C26H28N4O/c1-29(2)26(31)22-7-3-6-21(13-22)19-8-10-20(11-9-19)25-23-15-28-16-24(25)30(23)17-18-5-4-12-27-14-18/h3-14,23-25,28H,15-17H2,1-2H3/t23-,24+,25?	RDJJKFXXHAYOIA-XMGLRAKGSA-N	412.528	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4CC5=CN=CC=C5	C26H28N4O				lincs	LSM-39030;	;formula	C26H28N4O
chebi:109729				N-cyclohexyl-3-methyl-N-[(4-oxo-1H-quinazolin-2-yl)methyl]benzamide		C23H25N3O2	375.464	PRKQBVQZSNFNAS-UHFFFAOYSA-N	InChI=1S/C23H25N3O2/c1-16-8-7-9-17(14-16)23(28)26(18-10-3-2-4-11-18)15-21-24-20-13-6-5-12-19(20)22(27)25-21/h5-9,12-14,18H,2-4,10-11,15H2,1H3,(H,24,25,27)	CC1=CC=CC(=C1)C(=O)N(CC2=NC(=O)C3=CC=CC=C3N2)C4CCCCC4		chebi:22702		lincs	LSM-21157;	;formula	C23H25N3O2
chebi:104035				3-ethoxy-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-propanamine		InChI=1S/C20H26FNO3/c1-3-24-12-4-11-22-14-17-7-10-19(20(13-17)23-2)25-15-16-5-8-18(21)9-6-16/h5-10,13,22H,3-4,11-12,14-15H2,1-2H3	ITJUEEFHEQFJNS-UHFFFAOYSA-N	347.424	C20H26FNO3	CCOCCCNCC1=CC(=C(C=C1)OCC2=CC=C(C=C2)F)OC				lincs	LSM-15393;	;formula	C20H26FNO3
chebi:82440				13H-Dibenzo[a,g]fluorene		C21H14	266.33590	C1c2ccc3ccccc3c2-c2ccc3ccccc3c12	QEHKXCNHQCUFRW-UHFFFAOYSA-N	InChI=1S/C21H14/c1-3-7-17-14(5-1)11-12-19-20(17)13-16-10-9-15-6-2-4-8-18(15)21(16)19/h1-12H,13H2				cas	207-83-0;	;kegg	C19391;	;formula	C21H14
chebi:79760				17beta-hydroxy-2alpha-methylestr-4-en-3-one		2alpha-Methyl-19-nortestosterone	KJERLNHLVKUCEM-VMBOHXENSA-N	InChI=1S/C19H28O2/c1-11-9-15-12(10-17(11)20)3-4-14-13(15)7-8-19(2)16(14)5-6-18(19)21/h10-11,13-16,18,21H,3-9H2,1-2H3/t11-,13+,14-,15+,16+,18+,19+/m1/s1	C[C@@H]1C[C@@H]2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCC2=CC1=O	288.42440	17beta-hydroxy-2alpha-methylestr-4-en-3-one	C19H28O2		chebi:47909		cas	1092-04-2;	;kegg	C15258;	;reaxys	1993696;	;formula	C19H28O2
chebi:67049				N(alpha),N(alpha),N(alpha)-trimethyl-L-histidinium(1+)		GPPYTCRVKHULJH-QMMMGPOBSA-O	(1S)-1-carboxy-2-(1H-imidazol-4-yl)-N,N,N-trimethylethanaminium	InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/p+1/t8-/m0/s1	C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C(O)=O	Nalpha,Nalpha,Nalpha-Trimethyl-L-histidine	C9H16N3O2	198.24220		chebi:35267		cas	534-30-5;	;kegg	C05575;	;formula	C9H16N3O2
chebi:103649				N-[(2R,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-4-fluoro-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide		C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@H](CN(C)CC2=C(C=CC(=C2)F)F)OC	488.565	InChI=1S/C23H31F3N2O4S/c1-16(23(32-4)14-27(3)13-18-11-20(25)7-10-22(18)26)12-28(17(2)15-29)33(30,31)21-8-5-19(24)6-9-21/h5-11,16-17,23,29H,12-15H2,1-4H3/t16-,17+,23+/m1/s1	C23H31F3N2O4S	HABLAPXLJDLSLY-DGGJZMOXSA-N		chebi:35358		lincs	LSM-14993;	;formula	C23H31F3N2O4S
chebi:79956				13-Hydroxy-2-(hydroxymethylene)-3-oxo-13,17-seco-5alpha-androstan-17-oic acid, delta-lactone		InChI=1S/C20H28O4/c1-19-10-12(11-21)17(22)9-13(19)3-4-14-15(19)7-8-20(2)16(14)5-6-18(23)24-20/h11,13-16,21H,3-10H2,1-2H3/b12-11-/t13-,14+,15-,16-,19-,20-/m0/s1	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)\\C(C[C@]34C)=C/O)[C@@H]1CCC(=O)O2	IAEXPESVUCYINT-AIRXXWQKSA-N	C20H28O4	332.43390				kegg	C15459;	;formula	C20H28O4
chebi:121236				N-(3-acetylphenyl)-3-ethoxybenzamide		C17H17NO3	VKIBYPGLACINNB-UHFFFAOYSA-N	CCOC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)C(=O)C	InChI=1S/C17H17NO3/c1-3-21-16-9-5-7-14(11-16)17(20)18-15-8-4-6-13(10-15)12(2)19/h4-11H,3H2,1-2H3,(H,18,20)	283.322		chebi:22702		lincs	LSM-32679;	;formula	C17H17NO3
chebi:124748				N-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide		QISYZZFKDPPXSB-IUKKYPGJSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC4=CC=CC=C4S3)O[C@@H]1CN(C)CC5CC5)[C@@H](C)CO	C28H34N4O4S	InChI=1S/C28H34N4O4S/c1-17-13-32(18(2)16-33)28(35)20-7-6-9-22(25(20)36-23(17)15-31(3)14-19-11-12-19)29-26(34)27-30-21-8-4-5-10-24(21)37-27/h4-10,17-19,23,33H,11-16H2,1-3H3,(H,29,34)/t17-,18-,23+/m0/s1	522.661				lincs	LSM-36190;	;formula	C28H34N4O4S
chebi:121810				4-[2-(dimethylamino)ethylamino]-3-benzo[h]quinolinecarboxylic acid ethyl ester		InChI=1S/C20H23N3O2/c1-4-25-20(24)17-13-22-18-15-8-6-5-7-14(15)9-10-16(18)19(17)21-11-12-23(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,21,22)	337.416	CCOC(=O)C1=CN=C2C(=C1NCCN(C)C)C=CC3=CC=CC=C32	C20H23N3O2	SBHIFTIUVDWWMO-UHFFFAOYSA-N				lincs	LSM-33253;	;formula	C20H23N3O2
chebi:90023				PS(18:1(9Z)/18:3(9Z,12Z,15Z))		PSer(18:1w9/18:3w3)	PS(18:1w9/18:3w3)	C42H74NO10P	784.013	1-Oleoyl-2-a-linolenoyl-sn-glycero-3-phosphoserine	[H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])(=O)O)(C(O)=O)N	PSer(36:4)	InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,38-39H,3-5,7,9-11,13,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b8-6-,14-12-,19-17-,20-18-/t38-,39+/m1/s1	(2S)-2-amino-3-({hydroxy[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphoryl}oxy)propanoic acid	PS(36:4)	1-Oleoyl-2-alpha-linolenoyl-sn-glycero-3-phosphoserine	Phosphatidylserine(36:4)	PS(18:1/18:3)	Phosphatidylserine(18:1/18:3)	PS(18:1n9/18:3n3)	Phosphatidylserine(18:1w9/18:3w3)	PSer(18:1/18:3)	Phosphatidylserine(18:1n9/18:3n3)	MUEUZLYKGCAEFG-ZENWUCLUSA-N	PSer(18:1n9/18:3n3)		chebi:18303		hmdb	HMDB12392;	;pmid	20671299;	;formula	C42H74NO10P
chebi:88091				6-deoxy-6-sulfoglucono-1,5-lactone(1-)		C6H9O8S	InChI=1S/C6H10O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-/m1/s1	[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methanesulfonate	[C@H]1(O)C(=O)O[C@H](CS([O-])(=O)=O)[C@H]([C@@H]1O)O	YOMAOVCVRGQULE-SQOUGZDYSA-M	241.197	6-deoxy-6-sulfo-D-glucono-1,5-lactone		chebi:33554		pmid	26195800;	;formula	C6H9O8S;	;metacyc	CPD-18481
chebi:111195				[4-[(4-bromo-3,5-dimethyl-1-pyrazolyl)methyl]phenyl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone		CC1=NN(C(C1)(C(F)(F)F)O)C(=O)C2=CC=C(C=C2)CN3C(=C(C(=N3)C)Br)C	C18H18BrF3N4O2	InChI=1S/C18H18BrF3N4O2/c1-10-8-17(28,18(20,21)22)26(23-10)16(27)14-6-4-13(5-7-14)9-25-12(3)15(19)11(2)24-25/h4-7,28H,8-9H2,1-3H3	459.261	MUDROFVVGAGUDR-UHFFFAOYSA-N		chebi:22723		lincs	LSM-22651;	;formula	C18H18BrF3N4O2
chebi:66791				6-(9'-Purine-6',8'-diolyl)-2beta-suberosanone		9-{[(1S,2S,5R,6S,9S)-9,11,11-Trimethyl-3-oxotricyclo[4.3.2.01,5]undec-2-yl]methyl}-7,9-dihydro-3H-purine-6,8-dione	370.44540	BHCRQXWMNOFEEK-OWPPUKJFSA-N	[H][C@@]12CC[C@H](C)[C@]3(CC1(C)C)[C@@H](Cn1c(O)nc4c(O)ncnc14)C(=O)C[C@]23[H]	C20H26N4O3	(3S,3aS,4S,7S,7aR)-3-[(6,8-dihydroxy-9H-purin-9-yl)methyl]-4,8,8-trimethylhexahydro-3a,7-ethanoinden-2(3H)-one	InChI=1S/C20H26N4O3/c1-10-4-5-11-12-6-14(25)13(20(10,12)8-19(11,2)3)7-24-16-15(23-18(24)27)17(26)22-9-21-16/h9-13H,4-8H2,1-3H3,(H,23,27)(H,21,22,26)/t10-,11-,12+,13-,20-/m0/s1				pmid	16124781;	;formula	C20H26N4O3
chebi:104743				4-(dimethylamino)-N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C	LTGDTYHJVMKPBL-RNLGNXJRSA-N	C29H50N4O5	InChI=1S/C29H50N4O5/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-28(35)12-10-15-31(4)5)13-14-26(25)38-23(3)11-8-9-16-37-27(21)19-32(6)7/h13-14,17,21-23,27,34H,8-12,15-16,18-20H2,1-7H3,(H,30,35)/t21-,22-,23-,27+/m0/s1	534.732		chebi:24995		lincs	LSM-16106;	;formula	C29H50N4O5
chebi:34132				11-Hydroxybenzo[a]pyrene		Oc1cc2cccc3ccc4cc5ccccc5c1c4c23	C20H12O	JATVWVYVLWEYNL-UHFFFAOYSA-N	11-Hydroxybenzo[a]pyrene	InChI=1S/C20H12O/c21-17-11-14-6-3-5-12-8-9-15-10-13-4-1-2-7-16(13)20(17)19(15)18(12)14/h1-11,21H	268.309				cas	56892-32-1;	;kegg	C14564;	;formula	C20H12O
chebi:95863				N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide		InChI=1S/C28H38N2O7S/c1-19-16-30(20(2)18-31)38(33,34)27-9-8-23(22-6-5-7-24(14-22)35-4)15-25(27)37-26(19)17-29(3)28(32)21-10-12-36-13-11-21/h5-9,14-15,19-21,26,31H,10-13,16-18H2,1-4H3/t19-,20-,26-/m1/s1	HDWGWTYDTDHGLT-XMERXJNXSA-N	C28H38N2O7S	546.678	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO		chebi:51683		lincs	LSM-7242;	;formula	C28H38N2O7S
chebi:287979				2-iodobenzoic acid		OC(=O)c1ccccc1I	2-iodobenzoic acid	2-Jod-benzoesaeure	C7H5IO2	248.01790	CJNZAXGUTKBIHP-UHFFFAOYSA-N	o-Jod-benzoesaeure	InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)	o-Iodobenzoic acid		chebi:70862	chebi:59121		wikipedia	2-Iodobenzoic_acid;	;beilstein	1861406;	;formula	C7H5IO2;	;gmelin	165213;	;cas	88-67-5;	;pmid	26653564	1650428	22565295	16311811	23734560	18038439	23480389;	;reaxys	1861406
chebi:82404				para-Benzoquinone dioxime		ON=C1C=CC(C=C1)=NO	138.12400	LNHURPJLTHSVMU-UHFFFAOYSA-N	InChI=1S/C6H6N2O2/c9-7-5-1-2-6(8-10)4-3-5/h1-4,9-10H	C6H6N2O2		chebi:50193		cas	105-11-3;	;kegg	C19345;	;formula	C6H6N2O2
chebi:66340				UK-2B		InChI=1S/C27H30N2O9/c1-5-15(2)25(32)38-23-16(3)37-27(34)19(29-24(31)21-22(30)20(35-4)11-12-28-21)14-36-26(33)18(23)13-17-9-7-6-8-10-17/h5-12,16,18-19,23,30H,13-14H2,1-4H3,(H,29,31)/b15-5+	8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl (2E)-2-methylbut-2-enoate	526.53510	NRCFYQYMBDTOBT-PJQLUOCWSA-N	COc1ccnc(C(=O)NC2COC(=O)C(Cc3ccccc3)C(OC(=O)C(\\C)=C\\C)C(C)OC2=O)c1O	C27H30N2O9		chebi:35618	chebi:25000	chebi:29347		pmid	11560380	9031668	10048572	8784423	12760689	10580388;	;formula	C27H30N2O9;	;reaxys	7611502
chebi:66880				florbetapir F-18		4-{(E)-2-[6-(2-{2-[2-((18)F)fluoroethoxy]ethoxy}ethoxy)pyridin-3-yl]ethenyl}-N-methylaniline	Florbetapir	C20H25FN2O3	InChI=1S/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3/b3-2+/i21-1	Amyvid	CNc1ccc(\\C=C\\c2ccc(OCCOCCOCC[18F])nc2)cc1	359.42500	YNDIAUKFXKEXSV-CRYLGTRXSA-N		chebi:35618		cas	956103-76-7;	;kegg	D09617;	;pmid	22252372	22577238	22786589	22791901	22354138	22270508	22633529	21245183	22786606	22331215	22749065	22156048	20638295	21747008;	;formula	C20H25FN2O3
chebi:124835				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CNC)[C@H](C)CO	C23H35N3O4	417.543	InChI=1S/C23H35N3O4/c1-15-13-26(16(2)14-27)23(29)19-11-18(9-10-20(19)30-21(15)12-24-3)25-22(28)17-7-5-4-6-8-17/h9-11,15-17,21,24,27H,4-8,12-14H2,1-3H3,(H,25,28)/t15-,16+,21+/m0/s1	NQJCYDIBEOZMBZ-GCKMJXCFSA-N				lincs	LSM-36277;	;formula	C23H35N3O4
chebi:10418				trans-beta-farnesene		(6E)-7,11-dimethyl-3-methylene-1,6,10-dodecatriene	InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+	trans-beta-farnesene	beta-Farnesene	JSNRRGGBADWTMC-NTCAYCPXSA-N	(E)-7,11-dimethyl-3-methylenedodeca-1,6,10-triene	beta-trans-farnesene	(6E)-7,11-dimethyl-3-methylenedodeca-1,6,10-triene	(E)-beta-farnesene	trans-7,11-dimethyl-3-methylene-1,6,10-dodecatriene	CC(C)=CCC\\C(C)=C\\CCC(=C)C=C	C15H24	204.35106		chebi:39241		agr	IND23333888	IND81037384;	;kegg	C09666;	;hmdb	HMDB35913;	;formula	C15H24;	;cas	18794-84-8;	;metacyc	CPD-8239;	;beilstein	1721510;	;reaxys	1721510;	;knapsack	C00003131;	;pmid	15260221	19328854	22427877	12481088	1495034	15586262	17066793	22178597
chebi:99159				2-[(2R,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CC(=O)OC	InChI=1S/C23H25FN2O7S/c1-26-19-9-6-16(12-22(27)31-2)33-21(19)13-32-20-10-5-15(11-18(20)23(26)28)25-34(29,30)17-7-3-14(24)4-8-17/h3-5,7-8,10-11,16,19,21,25H,6,9,12-13H2,1-2H3/t16-,19-,21-/m1/s1	QOIMCQVGUSYUFV-OZOXKJRCSA-N	C23H25FN2O7S	492.519		chebi:35358		lincs	LSM-10538;	;formula	C23H25FN2O7S
chebi:119005				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3-oxanyl]benzamide		C27H28N2O4	C1C[C@@H]([C@H](O[C@@H]1CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3)CO)NC(=O)C4=CC=CC=C4	InChI=1S/C27H28N2O4/c30-18-25-24(29-27(32)21-9-5-2-6-10-21)16-15-23(33-25)17-26(31)28-22-13-11-20(12-14-22)19-7-3-1-4-8-19/h1-14,23-25,30H,15-18H2,(H,28,31)(H,29,32)/t23-,24-,25+/m0/s1	HQJSXCNUPDQHFZ-CCDWMCETSA-N	444.523				lincs	LSM-30454;	;formula	C27H28N2O4
chebi:124017				1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		InChI=1S/C35H48N4O5/c1-24-21-39(25(2)23-40)34(41)30-20-28(37(4)5)17-18-32(30)44-26(3)12-9-10-19-43-33(24)22-38(6)35(42)36-31-16-11-14-27-13-7-8-15-29(27)31/h7-8,11,13-18,20,24-26,33,40H,9-10,12,19,21-23H2,1-6H3,(H,36,42)/t24-,25-,26-,33+/m1/s1	604.781	UBYZDEGPUXBRQE-WCPDHXNLSA-N	C35H48N4O5	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43		chebi:24995		lincs	LSM-35459;	;formula	C35H48N4O5
chebi:10071				Xanthumin		InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3/t9-,14+,15+,16+/m0/s1	Xanthumin	DPSCQKGSAHTWSP-LDYRWJSCSA-N	C17H22O5	C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2CC=C1[C@@H](CC(C)=O)OC(C)=O	306.354		chebi:37667		cas	26791-72-0;	;kegg	C09603;	;knapsack	C00003395;	;formula	C17H22O5
chebi:35253				dTDP-talose		C16H26N2O16P2	thymidine 5'-(3-talopyranosyl dihydrogen diphosphate)				formula	C16H26N2O16P2
chebi:71078				N-(2-hydroxyheptadecanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		1-O-beta-D-glucosyl-N-(2-hydroxyheptadecanoyl)-15-methylhexadecasphing-4-enine	GMMWSMJEJJECEG-JGVRFUMTSA-N	InChI=1S/C40H77NO9/c1-4-5-6-7-8-9-10-11-12-15-19-22-25-28-34(44)39(48)41-32(30-49-40-38(47)37(46)36(45)35(29-42)50-40)33(43)27-24-21-18-16-13-14-17-20-23-26-31(2)3/h24,27,31-38,40,42-47H,4-23,25-26,28-30H2,1-3H3,(H,41,48)/b27-24+/t32-,33+,34?,35+,36+,37-,38+,40+/m0/s1	716.04070	C40H77NO9	CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCC(C)C		chebi:70815		formula	C40H77NO9
chebi:78154				2-dimethylammonioethyl chloride		C[NH+](C)CCCl	108.58900	2-chloro-N,N-dimethylethanaminium	InChI=1S/C4H10ClN/c1-6(2)4-3-5/h3-4H2,1-2H3/p+1	C4H11ClN	WQMAANNAZKNUDL-UHFFFAOYSA-O				formula	C4H11ClN
chebi:106624				N-[(4R,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		OXVANDDYVOZFBN-WZOHSFFVSA-N	C28H38N4O5	InChI=1S/C28H38N4O5/c1-19-15-32(26(33)17-30(3)4)20(2)18-37-24-13-12-22(29-27(34)21-10-8-7-9-11-21)14-23(24)28(35)31(5)16-25(19)36-6/h7-14,19-20,25H,15-18H2,1-6H3,(H,29,34)/t19-,20+,25+/m0/s1	510.626	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C		chebi:24995		lincs	LSM-17982;	;formula	C28H38N4O5
chebi:107132				4-chloro-N-(3,4-dimethoxyphenyl)-1-ethyl-3-pyrazolecarboxamide		CCN1C=C(C(=N1)C(=O)NC2=CC(=C(C=C2)OC)OC)Cl	309.749	C14H16ClN3O3	InChI=1S/C14H16ClN3O3/c1-4-18-8-10(15)13(17-18)14(19)16-9-5-6-11(20-2)12(7-9)21-3/h5-8H,4H2,1-3H3,(H,16,19)	CLASNMGCTROMMF-UHFFFAOYSA-N				lincs	LSM-18486;	;formula	C14H16ClN3O3
chebi:79595				3-Fluoro-1-(4-hydroxyphenyl)-1-propanone		InChI=1S/C9H9FO2/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,11H,5-6H2	168.16500	LDIFLNKCBMJTKX-UHFFFAOYSA-N	C9H9FO2	Oc1ccc(cc1)C(=O)CCF		chebi:22187		kegg	C15075;	;formula	C9H9FO2
chebi:82159				Fenazaflor		C15H7Cl2F3N2O2	FC(F)(F)c1nc2cc(Cl)c(Cl)cc2n1C(=O)Oc1ccccc1	Tarzol	InChI=1S/C15H7Cl2F3N2O2/c16-9-6-11-12(7-10(9)17)22(13(21-11)15(18,19)20)14(23)24-8-4-2-1-3-5-8/h1-7H	ISVQSVPUDBVFFU-UHFFFAOYSA-N	375.12900		chebi:23697		cas	14255-88-0;	;kegg	C19029;	;formula	C15H7Cl2F3N2O2
chebi:122556				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=NC=C4	YAZRVZYRDGQLIX-NXMSCROESA-N	C27H34N4O5	InChI=1S/C27H34N4O5/c1-17-14-31(26(33)20-9-11-28-12-10-20)18(2)16-36-23-13-21(29-25(32)19-5-6-19)7-8-22(23)27(34)30(3)15-24(17)35-4/h7-13,17-19,24H,5-6,14-16H2,1-4H3,(H,29,32)/t17-,18+,24-/m1/s1	494.584		chebi:24995		lincs	LSM-33999;	;formula	C27H34N4O5
chebi:59987				alpha-tyvelopyranosyl-(1->3)-beta-D-mannopyranose		C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)C[C@@H]1O	310.29770	3-O-(3,6-dideoxy-alpha-D-mannopyranosyl)-beta-D-mannopyranose	alpha-Tyv-(1->3)-beta-D-Man	QVRWXXYMZHICKL-SGSFWAJCSA-N	3,6-dideoxy-alpha-D-arabino-hexopyranosyl-(1->3)-beta-D-mannopyranose	alpha-D-tyvelopyranosyl-(1->3)-beta-D-mannopyranose	C12H22O9	InChI=1S/C12H22O9/c1-4-5(14)2-6(15)12(19-4)21-10-8(16)7(3-13)20-11(18)9(10)17/h4-18H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11-,12-/m1/s1	3-O-(3,6-dideoxy-alpha-D-arabino-hexopyranosyl)-beta-D-mannopyranose	3-O-alpha-tyvelopyranosyl-beta-D-mannopyranose	alpha-Tyvp-(1->3)-beta-D-Manp				pmid	84796;	;formula	C12H22O9
chebi:27907		chebi:10293	chebi:45196	chebi:22425	chebi:45460		alpha-L-rhamnopyranose		SHZGCJCMOBCMKK-HGVZOGFYSA-N	C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O	164.15648	6-deoxy-alpha-L-mannopyranose	alpha-L-rhamnopyranose	alpha-L-rhamnose	alpha-L-Rha	alpha-L-Rhamnose	alpha-L-Mannomethylose	InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1	alpha-6-Deoxy-L-mannose	alpha-L-Rhap	C6H12O5		chebi:62346		pdbechem	RAM;	;kegg	C02476;	;formula	C6H12O5;	;pmid	23795894	19443021	27091615	25568069	7521740	23836132;	;knapsack	C00001129;	;reaxys	1680354
chebi:123576				1-[(2R,3R,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propylurea		QCWCRAHEENXEDE-UAGQMJEPSA-N	C18H28FN3O5S	417.497	CCCNC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CCNS(=O)(=O)C2=CC=CC(=C2)F	InChI=1S/C18H28FN3O5S/c1-2-9-20-18(24)22-16-7-6-14(27-17(16)12-23)8-10-21-28(25,26)15-5-3-4-13(19)11-15/h3-5,11,14,16-17,21,23H,2,6-10,12H2,1H3,(H2,20,22,24)/t14-,16+,17-/m0/s1				lincs	LSM-35018;	;formula	C18H28FN3O5S
chebi:89432				PC(18:4(6Z,9Z,12Z,15Z)/24:1(15Z))		Phosphatidylcholine(18:4n3/24:1n9)	1-Stearidonoyl-2-nervonoyl-sn-glycero-3-phosphocholine	GPCho(18:4/24:1)	trimethyl(2-{[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)azanium	PC aa C42:5	GPCho(18:4n3/24:1n9)	864.227	PC(18:4w3/24:1w9)	Phosphatidylcholine(18:4/24:1)	ASXUZHUMYDXYIQ-OPGXBSGHSA-N	Phosphatidylcholine(42:5)	Lecithin	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C50H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-22,28,32,34,48H,6-8,10,12-14,16,18-19,23-27,29-31,33,35-47H2,1-5H3/b11-9-,17-15-,22-20-,28-21-,34-32-/t48-/m1/s1	C50H90NO8P	GPCho(18:4w3/24:1w9)	PC(18:4/24:1)	GPCho(42:5)	PC(42:5)	PC(18:4n3/24:1n9)	Phosphatidylcholine(18:4w3/24:1w9)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08257;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H90NO8P;	;pmid	24023812
chebi:98233				N-[(2R,3S)-4-[(4-fluorophenyl)carbamoyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyloxane-4-carboxamide		453.548	OIIKGOKDOCINHJ-FVJLSDCUSA-N	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)C(=O)C2CCOCC2)OC	C23H36FN3O5	InChI=1S/C23H36FN3O5/c1-16(21(31-4)14-26(3)22(29)18-9-11-32-12-10-18)13-27(17(2)15-28)23(30)25-20-7-5-19(24)6-8-20/h5-8,16-18,21,28H,9-15H2,1-4H3,(H,25,30)/t16-,17+,21-/m0/s1				lincs	LSM-9612;	;formula	C23H36FN3O5
chebi:22958				butenedioic acid		[H]C(=C([H])C(O)=O)C(O)=O	C4H4O4	InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)	but-2-enedioic acid	116.07216	2-butenedioic acid	VZCYOOQTPOCHFL-UHFFFAOYSA-N		chebi:66873		beilstein	8132074;	;formula	C4H4O4
chebi:31571				ethyl isovalerate		Ethyl beta-methylbutyrate	C7H14O2	Ethyl isopentanoate	InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3	PPXUHEORWJQRHJ-UHFFFAOYSA-N	Ethyl 3-methylbutyrate	130.185	CCOC(CC(C)C)=O	ethyl 3-methylbutanoate		chebi:78206		kegg	C12290;	;hmdb	HMDB30028;	;formula	C7H14O2;	;cas	108-64-5;	;reaxys	1744677;	;pmid	25976996	25641554
chebi:38756				methoxyisoflavone		methoxyisoflavones		chebi:38757	chebi:25698		formula	
chebi:85857				diacylglycerol 37:1		DG(37:1)	637.0284	diacylglycerol (37:1)	[*]OCC(CO[*])O[*]	C40H76O5		chebi:18035		formula	C40H76O5
chebi:83274				juvenile hormone III carboxylate		C\\C(CC[C@H]1OC1(C)C)=C/CC\\C(C)=C\\C([O-])=O	C15H23O3	InChI=1S/C15H24O3/c1-11(8-9-13-15(3,4)18-13)6-5-7-12(2)10-14(16)17/h6,10,13H,5,7-9H2,1-4H3,(H,16,17)/p-1/b11-6+,12-10+/t13-/m1/s1	(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate	251.34190	DIAZNFMKLJLDNM-AQAKBEBOSA-M	juvenile hormone III carboxylate		chebi:76567		metacyc	CPD-12750;	;formula	C15H23O3
chebi:124305				N-[(2R,3S)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		C27H36F3N5O6	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@@H](C)CO	583.601	InChI=1S/C27H36F3N5O6/c1-15-12-35(16(2)14-36)24(38)11-19-10-20(31-23(37)8-9-27(28,29)30)6-7-21(19)40-22(15)13-34(5)26(39)32-25-17(3)33-41-18(25)4/h6-7,10,15-16,22,36H,8-9,11-14H2,1-5H3,(H,31,37)(H,32,39)/t15-,16-,22-/m0/s1	LAZQAGYBQQVAFO-WCJKSRRJSA-N				lincs	LSM-35747;	;formula	C27H36F3N5O6
chebi:100742				LSM-12116		C[C@@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C	C23H31N3O5	429.510	InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-7-5-6-16(12-24)21(18)30-11-10-17-8-9-19(29-4)20(31-17)14-26(3)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17-,19+,20-/m1/s1	WNHZFTQVONQUSH-WSTLGDPDSA-N		chebi:24995		lincs	LSM-12116;	;formula	C23H31N3O5
chebi:87463				propamidine(2+)		WTFXJFJYEJZMFO-UHFFFAOYSA-P	InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)/p+2	C17H22N4O2	propamidine cation	propamidine dication	NC(=[NH2+])c1ccc(OCCCOc2ccc(cc2)C(N)=[NH2+])cc1	[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(iminomethanaminium)	314.38110		chebi:60251		formula	C17H22N4O2
chebi:107717				4-(4-chlorophenyl)-3-phenyl-1H-imidazole-2-thione		C15H11ClN2S	C1=CC=C(C=C1)N2C(=CNC2=S)C3=CC=C(C=C3)Cl	InChI=1S/C15H11ClN2S/c16-12-8-6-11(7-9-12)14-10-17-15(19)18(14)13-4-2-1-3-5-13/h1-10H,(H,17,19)	ZUHUPNVZKHINMK-UHFFFAOYSA-N	286.781				lincs	LSM-19096;	;formula	C15H11ClN2S
chebi:108123				1-butyl-3-(4-phenoxyphenyl)thiourea		WMUMMRQASOQEKE-UHFFFAOYSA-N	InChI=1S/C17H20N2OS/c1-2-3-13-18-17(21)19-14-9-11-16(12-10-14)20-15-7-5-4-6-8-15/h4-12H,2-3,13H2,1H3,(H2,18,19,21)	300.420	CCCCNC(=S)NC1=CC=C(C=C1)OC2=CC=CC=C2	C17H20N2OS		chebi:35618		lincs	LSM-19500;	;formula	C17H20N2OS
chebi:31095				3,5,7,9,11,13,15,17,19-Nonaoxo-eicosanoyl-[acp]		3,5,7,9,11,13,15,17,19-Nonaoxo-eicosanoyl-[acp]	CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*]	C20H21O10SR				kegg	C12354;	;formula	C20H21O10SR
chebi:101863				2-[(2R,4aS,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-phenylphenyl)methyl]acetamide		563.667	InChI=1S/C30H33N3O6S/c1-33-26-14-13-24(17-29(34)31-18-20-8-10-22(11-9-20)21-6-4-3-5-7-21)39-28(26)19-38-27-15-12-23(32-40(2,36)37)16-25(27)30(33)35/h3-12,15-16,24,26,28,32H,13-14,17-19H2,1-2H3,(H,31,34)/t24-,26+,28+/m1/s1	IPBHQWGLWRAHKP-XDIPAPSNSA-N	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	C30H33N3O6S				lincs	LSM-13224;	;formula	C30H33N3O6S
chebi:126058				1-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		InChI=1S/C21H34N4O4/c1-13(2)22-21(28)23-17-9-7-8-16-19(17)29-18(11-24(5)6)14(3)10-25(20(16)27)15(4)12-26/h7-9,13-15,18,26H,10-12H2,1-6H3,(H2,22,23,28)/t14-,15+,18-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C)[C@H](C)CO	C21H34N4O4	IJQLDHZDAZBKMH-DAYGRLMNSA-N	406.520		chebi:35618		lincs	LSM-37625;	;formula	C21H34N4O4
chebi:103601				1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	InChI=1S/C28H48N4O5/c1-19(2)29-28(35)31(8)17-26-20(3)16-32(21(4)18-33)27(34)24-15-23(30(6)7)12-13-25(24)37-22(5)11-9-10-14-36-26/h12-13,15,19-22,26,33H,9-11,14,16-18H2,1-8H3,(H,29,35)/t20-,21+,22-,26-/m1/s1	C28H48N4O5	520.706	KNZOATPLJIEOET-UXGLMHHASA-N		chebi:24995		lincs	LSM-14945;	;formula	C28H48N4O5
chebi:40736				4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenol		267.32580	4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenol	C16H17N3O				pdbechem	ALH;	;formula	C16H17N3O
chebi:47795				(R)-dihydrocamalexic acid		C12H10N2O2S	246.28608	GTTVJFCVXYCPHB-JTQLQIEISA-N	[H]n1cc(C2=N[C@@H](CS2)C(O)=O)c2ccccc12	(4R)-2-(1H-indol-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid	InChI=1S/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/t10-/m0/s1		chebi:47794		pmid	16766671;	;formula	C12H10N2O2S
chebi:115262				4-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		455.548	WEWHHSRLSBIWPH-SEPYTNNBSA-N	InChI=1S/C25H33N3O5/c1-16-13-26-17(2)15-33-22-12-19(27-24(29)18-6-9-20(31-4)10-7-18)8-11-21(22)25(30)28(3)14-23(16)32-5/h6-12,16-17,23,26H,13-15H2,1-5H3,(H,27,29)/t16-,17-,23-/m1/s1	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C	C25H33N3O5		chebi:24995		lincs	LSM-26719;	;formula	C25H33N3O5
chebi:111384				7-[4-[4-(2,5-dimethylphenyl)-1-piperazinyl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one		CC1=CC(=C(C=C1)C)N2CCN(CC2)C(=O)CCCN3C(=O)C4=CC5=C(C=C4NC3=S)OCO5	480.581	COLKKSSIWGXVIR-UHFFFAOYSA-N	InChI=1S/C25H28N4O4S/c1-16-5-6-17(2)20(12-16)27-8-10-28(11-9-27)23(30)4-3-7-29-24(31)18-13-21-22(33-15-32-21)14-19(18)26-25(29)34/h5-6,12-14H,3-4,7-11,15H2,1-2H3,(H,26,34)	C25H28N4O4S				lincs	LSM-22840;	;formula	C25H28N4O4S
chebi:60205				D-glycero-alpha-D-manno-heptose 1,7-bisphosphate		C7H16O13P2	LMTGTTLGDUACSJ-ZUHYCWGWSA-N	(5R)-5-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]-1-O-phosphono-alpha-D-lyxopyranose	[H][C@@]1(O[C@H](OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP(O)(O)=O	370.14170	InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/t2-,3+,4+,5+,6-,7-/m1/s1		chebi:4188		formula	C7H16O13P2
chebi:121464				1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[[5-methyl-2-(2-methylphenyl)-4-oxazolyl]methylsulfinyl]ethanone		InChI=1S/C21H26N2O5S/c1-15-5-3-4-6-17(15)20-22-18(16(2)28-20)13-29(25)14-19(24)23-9-7-21(8-10-23)26-11-12-27-21/h3-6H,7-14H2,1-2H3	C21H26N2O5S	CC1=CC=CC=C1C2=NC(=C(O2)C)CS(=O)CC(=O)N3CCC4(CC3)OCCO4	YRKFVPUHSHIBAT-UHFFFAOYSA-N	418.508				lincs	LSM-32907;	;formula	C21H26N2O5S
chebi:31348				capecitabine		capecitabina	Xeloda	C15H22FN3O6	CCCCCOC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O	Capecitabin	Pentyl [1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl]carbamate	capecitabine	capecitabinum	359.35010	InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1	(1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-carbamic acid pentyl ester	pentyl 1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinecarbamate	GAGWJHPBXLXJQN-UORFTKCHSA-N	5'-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine		chebi:23524	chebi:23003		wikipedia	Capecitabine;	;lincs	LSM-5705;	;kegg	C12650	D01223;	;hmdb	HMDB15233;	;formula	C15H22FN3O6;	;cas	154361-50-9;	;drugbank	DB01101;	;reaxys	8583270
chebi:38504				furathiocarb		CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12	HAWJXYBZNNRMNO-UHFFFAOYSA-N	2,3-Dihydro-2,2-dimethyl-7-benzofuranyl 2,4-dimethyl-5-oxo-6-oxa-3-thia-2,4-diazadecanoate	InChI=1S/C18H26N2O5S/c1-6-7-11-23-16(21)19(4)26-20(5)17(22)24-14-10-8-9-13-12-18(2,3)25-15(13)14/h8-10H,6-7,11-12H2,1-5H3	Deltanit	C18H26N2O5S	Butyl 2,3-dihydro-2,2-dimethylbenzofuran-7-yl N,N-dimethyl-N,N-thiodicarbamate	butyl 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl sulfanediylbis(methylcarbamate)	382.47552		chebi:23003		beilstein	8396473;	;cas	65907-30-4;	;kegg	C18650;	;formula	C18H26N2O5S
chebi:44827				(4S,5R,6S)-6-(hydroxymethyl)-1,2-oxazinane-4,5-diol		[H]OC([H])([H])[C@@]1([H])ON([H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])O[H]	C5H11NO4	149.14518	InChI=1S/C5H11NO4/c7-2-4-5(9)3(8)1-6-10-4/h3-9H,1-2H2/t3-,4-,5+/m1/s1	KHVCOYGKHDJPBZ-WDCZJNDASA-N	(4R,5S,6R)-6-(hydroxymethyl)-1,2-oxazinane-4,5-diol				pdbechem	OXZ;	;formula	C5H11NO4
chebi:126882				4-[(3aS,4S,9bR)-1-acetyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile		CC(=O)N1CC[C@H]2[C@@H]1C3=C(C=CC(=C3)C4=CC=C(C=C4)C#N)N([C@@H]2CO)C	C22H23N3O2	NVEHITWFSBUOCD-STZQEDGTSA-N	InChI=1S/C22H23N3O2/c1-14(27)25-10-9-18-21(13-26)24(2)20-8-7-17(11-19(20)22(18)25)16-5-3-15(12-23)4-6-16/h3-8,11,18,21-22,26H,9-10,13H2,1-2H3/t18-,21-,22-/m1/s1	361.438				lincs	LSM-38445;	;formula	C22H23N3O2
chebi:115050				N-[2-(1-azepanyl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide		CS(=O)(=O)N(CC1=CC=C(C=C1)Cl)CC(=O)N2CCCCCC2	358.885	LIDWCBXJROJUDC-UHFFFAOYSA-N	InChI=1S/C16H23ClN2O3S/c1-23(21,22)19(12-14-6-8-15(17)9-7-14)13-16(20)18-10-4-2-3-5-11-18/h6-9H,2-5,10-13H2,1H3	C16H23ClN2O3S				lincs	LSM-26512;	;formula	C16H23ClN2O3S
chebi:73223				1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol		1-palmitoyl-2-stearoyl-sn-glycero-3-phospho-D-myo-inositol	C43H83O13P	1-Palmitoyl-2-stearoyl-sn-glycero-3-phosphoinositol	InChI=1S/C43H83O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35,38-43,46-50H,3-34H2,1-2H3,(H,51,52)/t35-,38-,39-,40+,41-,42-,43-/m1/s1	(2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(hexadecanoyloxy)propan-2-yl octadecanoate	1-hexadecanoyl-2-octadecanoyl-glycero-3-phospho-(1'-myo-inositol)	839.08510	Phosphatidylinositol(16:0/18:0)	PI(34:0)	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	PIno(16:0/18:0)	NEXFZIYXCPIHEF-BHIZUYRXSA-N	Phosphatidylinositol(34:0)	PIno(34:0)	PI(16:0/18:0)		chebi:64890		hmdb	HMDB09781;	;formula	C43H83O13P;	;lipid_maps_instance	LMGP06010878
chebi:128767				4-[4-[(8R,9S,10R)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)CC5CCOCC5	C30H41N3O3	InChI=1S/C30H41N3O3/c1-31(2)30(35)26-11-7-24(8-12-26)23-5-9-25(10-6-23)29-27-20-32(19-22-13-17-36-18-14-22)15-3-4-16-33(27)28(29)21-34/h5-12,22,27-29,34H,3-4,13-21H2,1-2H3/t27-,28-,29-/m0/s1	IBKPXPSBRQEHJZ-AWCRTANDSA-N	491.666				lincs	LSM-40320;	;formula	C30H41N3O3
chebi:79470				1-Dehydro-15alpha-hydroxytestololactone		316.39150	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1[C@@H](O)CC(=O)O2	YHUCLCNBFMFJFZ-VHBIRMJSSA-N	InChI=1S/C19H24O4/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)17(13)15(21)10-16(22)23-19/h5,7,9,13-15,17,21H,3-4,6,8,10H2,1-2H3/t13-,14+,15+,17-,18+,19+/m1/s1	C19H24O4				kegg	C14946;	;formula	C19H24O4
chebi:119414				LSM-30863		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)F)C5=CC=CC=C5N2C)[C@H](C)CO	C33H37FN4O4	InChI=1S/C33H37FN4O4/c1-21-17-38(22(2)19-39)32(40)31-30(27-14-7-8-15-28(27)37(31)4)26-13-6-5-10-23(26)20-42-29(21)18-36(3)33(41)35-25-12-9-11-24(34)16-25/h5-16,21-22,29,39H,17-20H2,1-4H3,(H,35,41)/t21-,22-,29-/m1/s1	KIMVBWBBLXVDQH-IEOSBIPESA-N	572.671		chebi:46867		lincs	LSM-30863;	;formula	C33H37FN4O4
chebi:114748				N-(4,6-dimethyl-2-pyrimidinyl)-1,3-benzothiazol-2-amine		InChI=1S/C13H12N4S/c1-8-7-9(2)15-12(14-8)17-13-16-10-5-3-4-6-11(10)18-13/h3-7H,1-2H3,(H,14,15,16,17)	C13H12N4S	256.328	CC1=CC(=NC(=N1)NC2=NC3=CC=CC=C3S2)C	PLHCEZLRRVUOQJ-UHFFFAOYSA-N				lincs	LSM-26210;	;formula	C13H12N4S
chebi:121859				5-[(3-methylphenoxy)methyl]-3-[4-(1-pyrrolyl)phenyl]-1,2,4-oxadiazole		331.369	NMXNNBMGMUREIP-UHFFFAOYSA-N	CC1=CC(=CC=C1)OCC2=NC(=NO2)C3=CC=C(C=C3)N4C=CC=C4	C20H17N3O2	InChI=1S/C20H17N3O2/c1-15-5-4-6-18(13-15)24-14-19-21-20(22-25-19)16-7-9-17(10-8-16)23-11-2-3-12-23/h2-13H,14H2,1H3				lincs	LSM-33302;	;formula	C20H17N3O2
chebi:83131				syn-(1S,4R,9S)-isopyrazam		InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26)/t12-,13-,16+/m1/s1	CC(C)[C@H]1[C@@H]2CC[C@H]1c1c2cccc1NC(=O)c1cn(C)nc1C(F)F	C20H23F2N3O	3-(difluoromethyl)-N-[(1S,4R,9S)-9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-1-methyl-1H-pyrazole-4-carboxamide	XTDZGXBTXBEZDN-IOASZLSFSA-N	359.41290		chebi:83128		reaxys	11337570;	;formula	C20H23F2N3O
chebi:125424				4-(2-amino-1-hydroxyethyl)-5-nitrobenzene-1,2-diol		C8H10N2O5	PUHLVDZPLRDOBQ-UHFFFAOYSA-N	C1=C(C(=CC(=C1O)O)[N+](=O)[O-])C(CN)O	InChI=1S/C8H10N2O5/c9-3-8(13)4-1-6(11)7(12)2-5(4)10(14)15/h1-2,8,11-13H,3,9H2	214.176				lincs	LSM-36912;	;formula	C8H10N2O5
chebi:132903				oplodiol		SOZSXJHFVBBAOY-TUVASFSCSA-N	InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13-,14-,15+/m1/s1	C15H26O2	238.366	(1S,4R,4aR,8aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene-1,4-diol	(-)-oplodiol	[C@@]12([C@@H](CC[C@@]([C@@]1(CC(=CC2)C(C)C)[H])(O)C)O)C	[1S-(1alpha,4alpha,4aalpha,8abeta)]-1,2,3,4,4a,5,8,8a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1,4-naphthalenediol		chebi:35681	chebi:26878		cas	13902-62-0;	;knapsack	C00012788;	;pmid	18975180	19735040	18649899	25966312	19370929	25104218	10643672	15139145;	;formula	C15H26O2;	;reaxys	2106358
chebi:125021				LSM-36483		CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)S(=O)(=O)C4=CC=CC(=C4)OC	384.494	InChI=1S/C21H24N2O3S/c1-3-5-15-8-10-16(11-9-15)21-19-13-23(14-20(21)22-19)27(24,25)18-7-4-6-17(12-18)26-2/h3-12,19-22H,13-14H2,1-2H3/t19-,20+,21?	IHUBTMAANNXXMR-WCRBZPEASA-N	C21H24N2O3S				lincs	LSM-36483;	;formula	C21H24N2O3S
chebi:92089				N-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butyl]-9H-fluorene-2-carboxamide		YJPWVCIGSHWNON-UHFFFAOYSA-N	C28H29Cl2N3O	C1CN(CCN1CCCCNC(=O)C2=CC3=C(C=C2)C4=CC=CC=C4C3)C5=C(C(=CC=C5)Cl)Cl	InChI=1S/C28H29Cl2N3O/c29-25-8-5-9-26(27(25)30)33-16-14-32(15-17-33)13-4-3-12-31-28(34)21-10-11-24-22(19-21)18-20-6-1-2-7-23(20)24/h1-2,5-11,19H,3-4,12-18H2,(H,31,34)	494.456				lincs	LSM-2087;	;formula	C28H29Cl2N3O
chebi:89878				Epinephrine sulfate		{2-hydroxy-4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl}oxidanesulfonic acid	InChI=1S/C9H13NO6S/c1-10-5-8(12)6-2-3-9(7(11)4-6)16-17(13,14)15/h2-4,8,10-12H,5H2,1H3,(H,13,14,15)/t8-/m0/s1	(R)-4-[1-hydroxy-2-(methylamino)ethyl]-2-Benzenediol mono(hydrogen sulfate) (ester)	Epinephrine sulfoconjugate	S(OC1=C(O)C=C([C@@H](O)CNC)C=C1)(O)(=O)=O	Adrenaline sulfate	C9H13NO6S	263.269	Adrenaline sulphate	(R)-4-[1-hydroxy-2-(methylamino)ethyl]-2-Benzenediol mono(hydrogen sulphate) (ester)	AELFRHHZGTVYGJ-QMMMGPOBSA-N		chebi:33567		cas	77469-50-2;	;hmdb	HMDB01876;	;pmid	1993323	6688268	12649306;	;formula	C9H13NO6S
chebi:97885				N-[(2S,4aS,12aR)-5-methyl-2-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide		CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)OC)CC(=O)NCCCN5CCOCC5	C31H40N4O7	ADKYEMYUARXISC-MPYJOUPCSA-N	580.673	InChI=1S/C31H40N4O7/c1-34-26-9-8-24(19-29(36)32-11-4-12-35-13-15-40-16-14-35)42-28(26)20-41-27-10-7-22(18-25(27)31(34)38)33-30(37)21-5-3-6-23(17-21)39-2/h3,5-7,10,17-18,24,26,28H,4,8-9,11-16,19-20H2,1-2H3,(H,32,36)(H,33,37)/t24-,26-,28-/m0/s1		chebi:22702		lincs	LSM-9264;	;formula	C31H40N4O7
chebi:63966				14,15-DHET		338.48160	InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-	14,15-dihydroxyeicosatrienoic acid	14,15-dihydroxy-5Z,8Z,11Z-eicosatrienoic acid	(5Z,8Z,11Z)-14,15-dihydroxyeicosa-5,8,11-trienoic acid	(+/-)14,15-DiHETrE	C20H34O4	(5Z,8Z,11Z)-14,15-dihydroxyicosa-5,8,11-trienoic acid	(5Z,8Z,11Z)-14,15-Dihydroxyeicosa-5,8,11-trienoic acid	CCCCCC(O)C(O)C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O	SYAWGTIVOGUZMM-ILYOTBPNSA-N	(5Z,8Z,11Z)-14,15-Dihydroxyicosa-5,8,11-trienoic acid		chebi:64005		kegg	C14775;	;hmdb	HMDB02265;	;formula	C20H34O4;	;lipid_maps_instance	LMFA03050010;	;cas	77667-09-5;	;reaxys	9871271
chebi:16579		chebi:22564	chebi:2736	chebi:13835		anisole		108.13782	Phenol methyl ether	Anisol	Methoxybenzene	InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3	anisole	COc1ccccc1	RDOXTESZEPMUJZ-UHFFFAOYSA-N	Anisole	C7H8O	Methyl phenyl ether		chebi:25235		wikipedia	Anisole;	;cas	100-66-3;	;kegg	C01403;	;hmdb	HMDB33895;	;gmelin	2964;	;formula	C7H8O;	;beilstein	506892;	;pmid	11944828	24814399;	;metacyc	CPD-395;	;reaxys	506892
chebi:16715		chebi:18942	chebi:549	chebi:11175		1,5-anhydro-D-fructose		162.14060	InChI=1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2/t4-,5-,6-/m1/s1	1,5-Anhydro-D-fructose	1,5-anhydro-D-threo-hex-2-ulose	OC[C@H]1OCC(=O)[C@@H](O)[C@@H]1O	C6H10O5	OCLOLUFOLJIQDC-HSUXUTPPSA-N	1,5-anhydro-D-fructose				pdbechem	NHF;	;kegg	C06485;	;metacyc	15-ANHYDRO-D-FRUCTOSE;	;formula	C6H10O5
chebi:33118		chebi:41248	chebi:22911	chebi:31299		boric acid		orthoboric acid	BORIC ACID	H3BO3	KGBXLFKZBHKPEV-UHFFFAOYSA-N	B(OH)3	BH3O3	trihydroxidoboron	[H]OB(O[H])O[H]	boron trihydroxide	[B(OH)3]	boric acid	Boric acid	InChI=1S/BH3O3/c2-1(3)4/h2-4H	61.83302				pdbechem	BO3;	;kegg	D01089	C12486;	;formula	61.83302	BH3O3;	;gmelin	1585;	;cas	11113-50-1	10043-35-3;	;molbase	1644
chebi:57321				(3S)-citryl-CoA(6-)		935.59500	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](O)(CC([O-])=O)C([O-])=O	IHVFHZGGMJDGGZ-OZHIPCIHSA-H	C27H36N7O22P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3,4-dicarboxylato-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/p-6/t13-,18-,19-,20+,24-,27-/m1/s1				formula	C27H36N7O22P3S
chebi:18306		chebi:15228	chebi:9531	chebi:25749	chebi:26942		thiamine(1+) carboxylic acid		3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(carboxymethyl)-4-methyl-1,3-thiazol-3-ium	Thiamin acetic acid	3-(2'-methyl-4'-amino-5'-pyrimidylmethyl)-4-methylthiazole-5-acetic acid	C12H15N4O2S	Cc1ncc(C[n+]2csc(CC(O)=O)c2C)c(N)n1	thiamine acetic acid	279.33926	QNGQHEBFAUOYHC-UHFFFAOYSA-O	Thiamine acetic acid	InChI=1S/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)/p+1				beilstein	3693053;	;kegg	C02892;	;formula	C12H15N4O2S
chebi:101826				2-[(1R,3R,4aS,9aR)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		GQLDDSCVBIFPRR-LQOJQYNMSA-N	InChI=1S/C23H28N2O7S/c1-30-10-9-24-22(27)13-16-12-19-18-11-15(25-33(28,29)17-5-3-2-4-6-17)7-8-20(18)32-23(19)21(14-26)31-16/h2-8,11,16,19,21,23,25-26H,9-10,12-14H2,1H3,(H,24,27)/t16-,19+,21-,23-/m1/s1	C23H28N2O7S	476.545	COCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4		chebi:35358		lincs	LSM-13188;	;formula	C23H28N2O7S
chebi:38159				3-epi-3-hydroxy-2'-deoxymugineic acid		UQYFTKWTXJZWBK-JBDRJPRFSA-N	InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-6(10(17)18)2-4-14-5-8(16)9(14)12(21)22/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/t6-,7-,8-,9-/m0/s1	320.29588	C12H20N2O8	O[C@H]1CN(CC[C@H](NCC[C@H](O)C(O)=O)C(O)=O)[C@@H]1C(O)=O	3-epihydroxy-2'-deoxymugineic acid	(2S,3S)-1-[(3S)-3-carboxy-3-{[(3S)-3-carboxy-3-hydroxypropyl]amino}propyl]-3-hydroxyazetidine-2-carboxylic acid		chebi:25427		kegg	C15502;	;formula	C12H20N2O8
chebi:92591				5-propoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine		257.331	C15H19N3O	KWQWBZIGHIOKIO-UHFFFAOYSA-N	CCCOC1=NC2=C(C=C1)NC=C2C3=CCNCC3	InChI=1S/C15H19N3O/c1-2-9-19-14-4-3-13-15(18-14)12(10-17-13)11-5-7-16-8-6-11/h3-5,10,16-17H,2,6-9H2,1H3				lincs	LSM-2739;	;formula	C15H19N3O
chebi:123534				N-[(2R,3S,6S)-6-[2-(ethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]cyclopropanecarboxamide		BTMFLGLOUFNMEW-SRVKXCTJSA-N	InChI=1S/C14H24N2O4/c1-2-15-13(18)7-10-5-6-11(12(8-17)20-10)16-14(19)9-3-4-9/h9-12,17H,2-8H2,1H3,(H,15,18)(H,16,19)/t10-,11-,12-/m0/s1	284.352	CCNC(=O)C[C@@H]1CC[C@@H]([C@@H](O1)CO)NC(=O)C2CC2	C14H24N2O4				lincs	LSM-34976;	;formula	C14H24N2O4
chebi:47923		chebi:9742	chebi:27138		tripeptide		Tripeptide	C6H8N3O4R3	tripeptides		chebi:25676		kegg	C00316;	;formula	C6H8N3O4R3
chebi:89865				PC(o-20:0/18:3(6Z,9Z,12Z))		Phosphatidylcholine(20:0/18:3n6)	Lecithin	PC(20:0/18:3n6)	PC ae C38:3	GPCho(20:0/18:3)	Phosphatidylcholine(38:3)	1-Arachidyl-2-g-linolenoyl-sn-glycero-3-phosphocholine	GPCho(20:0/18:3w6)	InChI=1S/C46H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-41-51-43-45(44-53-55(49,50)52-42-40-47(3,4)5)54-46(48)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h15,17,21,25,29,31,45H,6-14,16,18-20,22-24,26-28,30,32-44H2,1-5H3/b17-15-,25-21-,31-29-/t45-/m1/s1	798.169	PC(20:0/18:3)	XHKFHCCQLHPBPZ-WKDUQDSSSA-N	Phosphatidylcholine(20:0/18:3w6)	GPCho(20:0/18:3n6)	PC(20:0/18:3w6)	Phosphatidylcholine(20:0/18:3)	O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])CCCCCCCCCCCCCCCCCCCC	PC(O-38:3)	C46H88NO7P	GPCho(38:3)	1-Arachidyl-2-gamma-linolenoyl-sn-glycero-3-phosphocholine	PC(38:3)	(2-{[(2R)-3-(icosyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium		chebi:36313		hmdb	HMDB13439;	;pmid	24023812;	;formula	C46H88NO7P
chebi:111454				1-butyl-4-hydroxy-N-(3-methyl-2-pyridinyl)-2-oxo-3-quinolinecarboxamide		C20H21N3O3	351.400	InChI=1S/C20H21N3O3/c1-3-4-12-23-15-10-6-5-9-14(15)17(24)16(20(23)26)19(25)22-18-13(2)8-7-11-21-18/h5-11,24H,3-4,12H2,1-2H3,(H,21,22,25)	GXMOEXRSNMCIOC-UHFFFAOYSA-N	CCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=C(C=CC=N3)C)O				lincs	LSM-22910;	;formula	C20H21N3O3
chebi:94011				6-(4-chlorophenyl)-3-cyano-2-oxo-1H-pyridine-4-carboxylic acid ethyl ester		CCOC(=O)C1=C(C(=O)NC(=C1)C2=CC=C(C=C2)Cl)C#N	KLJHTDMISIQUDF-UHFFFAOYSA-N	302.713	C15H11ClN2O3	InChI=1S/C15H11ClN2O3/c1-2-21-15(20)11-7-13(18-14(19)12(11)8-17)9-3-5-10(16)6-4-9/h3-7H,2H2,1H3,(H,18,19)				lincs	LSM-4600;	;formula	C15H11ClN2O3
chebi:37634		chebi:463	chebi:18829		(alpha-D-mannosyl)5-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol		(alpha-D-mannosyl)5beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol	(alpha-D-Mannosyl)5-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol		chebi:18341		kegg	C05865
chebi:110810				N-[(5R,6R,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		InChI=1S/C27H36FN3O5/c1-18-13-31(14-20-8-6-7-9-23(20)28)19(2)16-36-24-12-21(29-26(32)17-34-4)10-11-22(24)27(33)30(3)15-25(18)35-5/h6-12,18-19,25H,13-17H2,1-5H3,(H,29,32)/t18-,19+,25+/m1/s1	501.591	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3F	C27H36FN3O5	PGMRKFIOHDIEMF-WYEJZRMESA-N		chebi:24995		lincs	LSM-22254;	;formula	C27H36FN3O5
chebi:39548		chebi:2910	chebi:39538		atorvastatin		atorvastatine	C33H35FN2O5	InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1	(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid	Atorvastatin	(R-(R*,R*))-2-(4-Fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid	atorvastatinum	Atorlip	7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL]-3,5-DIHYDROXY-HEPTANOIC ACID	atorvastatina	558.63988	CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O	XUKUURHRXDUEBC-KAYWLYCHSA-N	atorvastatin		chebi:35972		wikipedia	Atorvastatin;	;lincs	LSM-5771;	;kegg	D07474	C06834;	;formula	558.63988	C33H35FN2O5;	;beilstein	8373630;	;patent	US5273995	EP409281;	;pdbechem	117;	;reaxys	8373630;	;cas	134523-00-5;	;hmdb	HMDB05006;	;drugbank	DB01076;	;pmid	11693468	15012735	18720283
chebi:38250				phorbine		C1Cc2nc1cc1ccc(cc3ccc(cc4cc5CCc2c5[nH]4)n3)[nH]1	phorbine	2(1),2(2),17,18-tetrahydrocyclopenta[at]porphyrin	ZFVPUXOTXTUDQH-OQMXFDLLSA-N	338.40528	InChI=1S/C22H18N4/c1-7-20-21-8-6-18(25-21)11-16-3-2-14(23-16)10-15-4-5-17(24-15)12-19-9-13(1)22(20)26-19/h2-5,9-12,23,26H,1,6-8H2/b14-10-,15-10-,16-11-,17-12-,18-11-,19-12-,21-20-	C22H18N4				reaxys	14746237;	;formula	C22H18N4
chebi:100222				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		InChI=1S/C30H30F3N3O5/c1-17(18-5-3-2-4-6-18)34-27(38)15-22-14-24-23-13-21(11-12-25(23)41-28(24)26(16-37)40-22)36-29(39)35-20-9-7-19(8-10-20)30(31,32)33/h2-13,17,22,24,26,28,37H,14-16H2,1H3,(H,34,38)(H2,35,36,39)/t17-,22-,24-,26-,28+/m0/s1	HZCFRKFPOJNJBV-VDXPONGZSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F	569.573	C30H30F3N3O5				lincs	LSM-11599;	;formula	C30H30F3N3O5
chebi:110727				3-fluoro-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C27H36FN3O4/c1-6-12-31-15-18(2)25(34-5)16-30(4)27(33)23-14-22(10-11-24(23)35-17-19(31)3)29-26(32)20-8-7-9-21(28)13-20/h7-11,13-14,18-19,25H,6,12,15-17H2,1-5H3,(H,29,32)/t18-,19+,25+/m0/s1	C27H36FN3O4	PVKMDQXGIZYRFS-OSWQYVSFSA-N	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C	485.592		chebi:24995		lincs	LSM-22171;	;formula	C27H36FN3O4
chebi:6954				Mitotane		Lysodren (TN)	C14H10Cl4	Mitotane				cas	53-19-0;	;kegg	D00420;	;formula	C14H10Cl4
chebi:82162				Tetrasul		InChI=1S/C12H6Cl4S/c13-7-1-3-8(4-2-7)17-12-6-10(15)9(14)5-11(12)16/h1-6H	C12H6Cl4S	Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1	QUWSDLYBOVGOCW-UHFFFAOYSA-N	324.05300				cas	2227-13-6;	;kegg	C19032;	;formula	C12H6Cl4S
chebi:128258				1-[(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone		C29H33N3O3	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)C(=O)CC5=CC=NC=C5	InChI=1S/C29H33N3O3/c1-35-25-10-8-23(9-11-25)22-4-6-24(7-5-22)29-26-19-31(16-2-3-17-32(26)27(29)20-33)28(34)18-21-12-14-30-15-13-21/h4-15,26-27,29,33H,2-3,16-20H2,1H3/t26-,27+,29-/m0/s1	471.592	GNCMCFQFNIRUHR-GKRYNVPLSA-N				lincs	LSM-39813;	;formula	C29H33N3O3
chebi:29365				phosgene		phosgene	CCl2O	Carbon dichloride oxide	Carbone (oxychlorure de)	YGYAWVDWMABLBF-UHFFFAOYSA-N	Carbonic acid dichloride	Chloroformyl chloride	Carbonic dichloride	carbonyl dichloride	Fosgeen	Carbonylchlorid	InChI=1S/CCl2O/c2-1(3)4	Carbonic chloride	COCl2	Dichloroformaldehyde	98.91550	ClC(Cl)=O	Fosgen	Carbonyl chloride	Carbonyl dichloride	Phosgen	Carbon oxychloride				cas	75-44-5;	;pmid	21222562	21309662	21293301	21031186;	;formula	CCl2O;	;reaxys	1098367
chebi:69715				Euphorbiaproliferin D		[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@@]3([C@@H]2OC(C)=O)C(=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O	3beta-O-propionyl-5alpha,10,15beta-tri-O-acetyl-7-oxo-14beta-O-benzoyl-10,18-dihydromyrsinol	InChI=1S/C36H44O12/c1-9-26(41)45-28-19(2)17-36(48-22(5)39)27(28)30(44-20(3)37)35-18-43-34(8,32(36)46-31(42)23-13-11-10-12-14-23)29(35)24(15-16-25(35)40)33(6,7)47-21(4)38/h10-16,19,24,27-30,32H,9,17-18H2,1-8H3/t19-,24-,27+,28-,29-,30+,32-,34+,35+,36+/m0/s1	668.72740	C36H44O12	SRKVJOIQCZXSCT-PQTFDODOSA-N		chebi:36054		pmid	21928782;	;formula	C36H44O12
chebi:22160				acetamides				chebi:37622		
chebi:105860				N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)benzenesulfonamide		428.304	C19H14BrN3O2S	C1C2=CC=CC=C2C(=NS(=O)(=O)C3=CC=CC=C3)N=C4N1C=C(C=C4)Br	AUPBGTHXQXUXTF-UHFFFAOYSA-N	InChI=1S/C19H14BrN3O2S/c20-15-10-11-18-21-19(22-26(24,25)16-7-2-1-3-8-16)17-9-5-4-6-14(17)12-23(18)13-15/h1-11,13H,12H2				lincs	LSM-17221;	;formula	C19H14BrN3O2S
chebi:33872				allaric acid derivative		allaric acids	allaric acid derivatives		chebi:63438		formula	
chebi:130835				[(8R,9S,10S)-6-(benzenesulfonyl)-9-[4-(2-cyclopentylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C28H34N2O3S	C1CCC(C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)S(=O)(=O)C5=CC=CC=C5	478.648	InChI=1S/C28H34N2O3S/c31-21-27-28(24-16-14-23(15-17-24)13-12-22-8-4-5-9-22)26-20-29(18-6-7-19-30(26)27)34(32,33)25-10-2-1-3-11-25/h1-3,10-11,14-17,22,26-28,31H,4-9,18-21H2/t26-,27+,28-/m0/s1	OYGJGQMEHJXORO-IARZGTGTSA-N				lincs	LSM-42384;	;formula	C28H34N2O3S
chebi:50171				3-hydroxy-5beta-pregnan-20-one		AURFZBICLPNKBZ-IYEURWCSSA-N	[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(O)C2	318.49346	C21H34O2	3-hydroxy-5beta-pregnan-20-one	InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15?,16+,17-,18+,19+,20+,21-/m1/s1		chebi:50168		beilstein	4785659;	;formula	C21H34O2
chebi:69185				JBIR-85		444.38820	[H][C@@]12C[C@@H](C(C)=O)[C@@]34C[C@]1([H])[C@@](OC)(C(=O)O2)C(O)=C3C(=O)c1c(O)cc(OC)c(O)c1C4=O	WMHYXAXGNZAMDO-AHIRLFQDSA-N	InChI=1S/C22H20O10/c1-7(23)8-4-11-9-6-21(8)15(19(28)22(9,31-3)20(29)32-11)17(26)13-10(24)5-12(30-2)16(25)14(13)18(21)27/h5,8-9,11,24-25,28H,4,6H2,1-3H3/t8-,9-,11+,21-,22-/m0/s1	C22H20O10		chebi:22580		pmid	22145663;	;formula	C22H20O10
chebi:86269				3-nitrotyrosine		3-nitrotyrosine	226.18610	InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)	C9H10N2O5	NC(Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O	FBTSQILOGYXGMD-UHFFFAOYSA-N		chebi:86267	chebi:83925	chebi:86421		reaxys	2219127;	;formula	C9H10N2O5
chebi:99174				1-(3,5-dimethyl-4-isoxazolyl)-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C23H33N5O5/c1-13-10-24-14(2)12-32-19-9-17(25-23(30)26-21-15(3)27-33-16(21)4)7-8-18(19)22(29)28(5)11-20(13)31-6/h7-9,13-14,20,24H,10-12H2,1-6H3,(H2,25,26,30)/t13-,14-,20-/m1/s1	459.540	RYHWAKGNXXOPFN-ARGWCVDVSA-N	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C	C23H33N5O5		chebi:24995		lincs	LSM-10553;	;formula	C23H33N5O5
chebi:100805				N-[(2R,3R)-4-[(4-fluorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide		InChI=1S/C21H29FN4O5S/c1-15(20(31-4)13-25(3)21(28)19-11-23-9-10-24-19)12-26(16(2)14-27)32(29,30)18-7-5-17(22)6-8-18/h5-11,15-16,20,27H,12-14H2,1-4H3/t15-,16+,20+/m1/s1	468.544	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@H](CN(C)C(=O)C2=NC=CN=C2)OC	DJBLUNZOFTWTAE-GUXCAODWSA-N	C21H29FN4O5S		chebi:35358		lincs	LSM-12179;	;formula	C21H29FN4O5S
chebi:132969				5-aminolevulinic acid hydrochloride		4-carboxy-2-oxobutan-1-aminium chloride	5-amino-4-oxopentanoic acid hydrochloride	Levulan Kerastick	Levulan	delta-Aminolevulinic acid hydrochloride	InChI=1S/C5H9NO3.ClH/c6-3-4(7)1-2-5(8)9;/h1-3,6H2,(H,8,9);1H	167.591	Aminolevulinic acid hydrochloride	C5H10ClNO3	C(C(=O)CN)CC(=O)O.Cl	AMELUZ	ZLHFONARZHCSET-UHFFFAOYSA-N	5-aminolevulinic acid.HCl	delta-aminolevulinic acid hydrochloride				wikipedia	Aminolevulinic_acid;	;kegg	D02908;	;formula	C5H10ClNO3;	;cas	5451-09-2;	;drugbank	DB00855;	;pmid	27472495	27059226	27052440	27178236	27283485	27127156	27374931	27150264	27272080	27496021	27378246	27375183	27238205	27329428	27489425	27239432	27421917	27106399	27235981	27183272	27142575	27354630	27012885	26886586;	;reaxys	3690651
chebi:124593				3-cyclohexyl-1-[[(2S,3R)-8-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	C29H39FN4O6S	GFSCIXLFWMXIKM-SEXOINJZSA-N	590.709	InChI=1S/C29H39FN4O6S/c1-19-16-34(20(2)18-35)28(36)25-15-23(32-41(38,39)24-12-9-21(30)10-13-24)11-14-26(25)40-27(19)17-33(3)29(37)31-22-7-5-4-6-8-22/h9-15,19-20,22,27,32,35H,4-8,16-18H2,1-3H3,(H,31,37)/t19-,20-,27-/m1/s1		chebi:35358		lincs	LSM-36035;	;formula	C29H39FN4O6S
chebi:4582				dihydroresveratrol		230.25920	3,4',5-trihydroxybibenzyl	HITJFUSPLYBJPE-UHFFFAOYSA-N	InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2	Oc1ccc(CCc2cc(O)cc(O)c2)cc1	C14H14O3	5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol				wikipedia	Dihydro-resveratrol;	;agr	IND44323581;	;pdbechem	RE2;	;kegg	C10255;	;formula	C14H14O3;	;lipid_maps_instance	LMPK13090035;	;cas	58436-28-5;	;pmid	20509689	21318333	22906730;	;knapsack	C00002879;	;reaxys	1880985
chebi:48330				4,5-(methanoxyethano)isolongifol-4-ene		OPHJYEFTOHTQHT-LWSHRDBSSA-N	C18H28O	260.41432	2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.0(1,10).0(4,9)]pentadec-4(9)-ene	(1S,12S)-2,2,11,11-tetramethyl-6-oxatetracyclo[10.2.1.0(1,10).0(4,9)]pentadec-4(9)-ene	CC1(C)[C@H]2CC[C@]3(C2)C1C1=C(COCC1)CC3(C)C	InChI=1S/C18H28O/c1-16(2)9-12-11-19-8-6-14(12)15-17(3,4)13-5-7-18(15,16)10-13/h13,15H,5-11H2,1-4H3/t13-,15?,18-/m0/s1				patent	WO2007030963;	;formula	C18H28O
chebi:102502				N-[(2R,4aS,12aR)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide		RQAOUBOGQGVTCU-LMNJBCLMSA-N	C24H25F2N3O5	InChI=1S/C24H25F2N3O5/c1-27-22(30)11-17-4-5-19-21(34-17)12-33-20-6-3-16(10-18(20)24(32)29(19)2)28-23(31)13-7-14(25)9-15(26)8-13/h3,6-10,17,19,21H,4-5,11-12H2,1-2H3,(H,27,30)(H,28,31)/t17-,19+,21+/m1/s1	CNC(=O)C[C@H]1CC[C@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=CC(=CC(=C4)F)F)C(=O)N2C	473.470				lincs	LSM-13851;	;formula	C24H25F2N3O5
chebi:103365				4,4,4-trifluoro-N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		NPRRWKGRZALGNG-UXGLMHHASA-N	C30H47F3N4O6	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	616.714	InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)35-23-10-11-25-24(15-23)28(40)37(21(4)18-38)16-20(3)26(42-14-8-7-9-22(5)43-25)17-36(6)27(39)12-13-30(31,32)33/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H2,34,35,41)/t20-,21+,22-,26-/m1/s1		chebi:24995		lincs	LSM-14709;	;formula	C30H47F3N4O6
chebi:99769				LSM-11148		HIWUQZOVKTUVHW-DKGMKSHISA-N	C33H37FN4O4	InChI=1S/C33H37FN4O4/c1-21-17-38(22(2)19-39)32(40)31-30(27-11-7-8-12-28(27)37(31)4)26-10-6-5-9-23(26)20-42-29(21)18-36(3)33(41)35-25-15-13-24(34)14-16-25/h5-16,21-22,29,39H,17-20H2,1-4H3,(H,35,41)/t21-,22+,29+/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)C5=CC=CC=C5N2C)[C@H](C)CO	572.671		chebi:46867		lincs	LSM-11148;	;formula	C33H37FN4O4
chebi:100646				2-[(2R,3S,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide		C21H22Cl2N2O5S	InChI=1S/C21H22Cl2N2O5S/c22-17-8-6-14(10-18(17)23)12-24-21(27)11-15-7-9-19(20(13-26)30-15)25-31(28,29)16-4-2-1-3-5-16/h1-10,15,19-20,25-26H,11-13H2,(H,24,27)/t15-,19-,20-/m0/s1	485.383	C1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	LRDWIZFOJOHHOT-YSSFQJQWSA-N		chebi:35358		lincs	LSM-12020;	;formula	C21H22Cl2N2O5S
chebi:19231				2'-O-methylpseudouridine		5-(2-O-beta-D-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione	fm	CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1c1c[nH]c(=O)[nH]c1=O	(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-O-methyl-D-ribitol	WGNUTGFETAXDTJ-OOJXKGFFSA-N	258.22800	C10H14N2O6	InChI=1S/C10H14N2O6/c1-17-8-6(14)5(3-13)18-7(8)4-2-11-10(16)12-9(4)15/h2,5-8,13-14H,3H2,1H3,(H2,11,12,15,16)/t5-,6-,7+,8-/m1/s1				pmid	223845;	;formula	C10H14N2O6;	;reaxys	1011805
chebi:100262				1-[(2R,3S,6S)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2-methoxyphenyl)urea		COC1=CC=CC=C1NC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCN3C=C(N=N3)C4(CCCC4)O	459.540	OLUPXTRBOWIZHH-QRFRQXIXSA-N	C23H33N5O5	InChI=1S/C23H33N5O5/c1-32-19-7-3-2-6-17(19)24-22(30)25-18-9-8-16(33-20(18)15-29)10-13-28-14-21(26-27-28)23(31)11-4-5-12-23/h2-3,6-7,14,16,18,20,29,31H,4-5,8-13,15H2,1H3,(H2,24,25,30)/t16-,18-,20-/m0/s1				lincs	LSM-11637;	;formula	C23H33N5O5
chebi:117772				N-[(3R,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		MOSVBDAIGOGSPE-OODISRMCSA-N	581.810	C30H51N3O6S	InChI=1S/C30H51N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h14-15,17,22-25,29,31,34H,6-13,16,18-21H2,1-5H3/t22-,23-,24+,29-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3		chebi:24995		lincs	LSM-29221;	;formula	C30H51N3O6S
chebi:73872				N-\{beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc\}-DHPE		2-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosylamino]ethyl (2S)-2,3-bis(hexadecyloxy)propyl hydrogen phosphate	1922.13200	InChI=1S/C85H157N4O41P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-114-44-50(115-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)45-118-131(112,113)117-37-34-86-79-58(87-47(3)96)65(103)74(54(41-93)119-79)126-80-59(88-48(4)97)66(104)76(56(43-95)123-80)128-84-73(111)77(64(102)57(125-84)46-116-82-71(109)68(106)61(99)51(38-90)120-82)129-85-78(70(108)63(101)53(40-92)122-85)130-81-60(89-49(5)98)67(105)75(55(42-94)124-81)127-83-72(110)69(107)62(100)52(39-91)121-83/h50-86,90-95,99-111H,6-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,112,113)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68+,69+,70+,71+,72-,73+,74-,75-,76-,77+,78+,79?,80+,81+,82+,83+,84+,85-/m1/s1	C85H157N4O41P	[H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)OCCCCCCCCCCCCCCCC	XLSAFWDRTNNRPE-MUGFWGHISA-N		chebi:73866		pmid	23115339;	;formula	C85H157N4O41P
chebi:77934				8(S)-HETE(1-)		C20H31O3	319.45890	8S-hydroxy-(5Z,9E,11Z,14Z)-eicosatetraenoate	NLUNAYAEIJYXRB-VYOQERLCSA-M	(5Z,8S,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoate	InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1	CCCCC\\C=C/C\\C=C/C=C/[C@@H](O)C\\C=C/CCCC([O-])=O		chebi:76567	chebi:59835	chebi:62937	chebi:57560	chebi:131858		formula	C20H31O3
chebi:89165				DG(18:3(6Z,9Z,12Z)/18:0/0:0)		C39H70O5	DG(18:3/18:0)	DAG(18:3n6/18:0)	618.972	DAG(36:3)	ZPHRNEDMZVPDPW-CBKFDAJOSA-N	DG(36:3)	Diacylglycerol	DG(18:3w6/18:0)	Diglyceride	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])O	InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,37,40H,3-10,12,14-16,18,20-22,24,26-36H2,1-2H3/b13-11-,19-17-,25-23-/t37-/m0/s1	1-gamma-Linolenoyl-2-stearoyl-sn-glycerol	Diacylglycerol(18:3/18:0)	(2S)-3-hydroxy-2-(octadecanoyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate	DAG(18:3w6/18:0)	1-g-Linolenoyl-2-stearoyl-sn-glycerol	Diacylglycerol(18:3w6/18:0)	DAG(18:3/18:0)	DG(18:3n6/18:0)	Diacylglycerol(18:3n6/18:0)	Diacylglycerol(36:3)		chebi:18035		hmdb	HMDB07274;	;pmid	20671299;	;formula	C39H70O5
chebi:112819				N-(3,4-dihydro-2H-pyrrol-5-yl)-5-phenyl-1,3,4-oxadiazol-2-amine		WUYSOFHLTPJEGK-UHFFFAOYSA-N	InChI=1S/C12H12N4O/c1-2-5-9(6-3-1)11-15-16-12(17-11)14-10-7-4-8-13-10/h1-3,5-6H,4,7-8H2,(H,13,14,16)	C12H12N4O	C1CC(=NC1)NC2=NN=C(O2)C3=CC=CC=C3	228.250				lincs	LSM-24229;	;formula	C12H12N4O
chebi:120366				2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		BCMJULRZXHZHRC-UZSDIVCKSA-N	C24H31N3O5	441.521	InChI=1S/C24H31N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-11,16,18,20,22,28H,12-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18-,20-,22-/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3OC				lincs	LSM-31809;	;formula	C24H31N3O5
chebi:3795				cobalt-precorrin-8		3,3',3'',3'''-{[(1R,2S,3S,7S,11S,17R,18R,19R)-2,7,18-tris(carboxymethyl)-1,2,5,7,11,12,15,17-octamethylcorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt	[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N+]1[Co-3]14N5C([C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C)=C(C)C2=[N+]1C(C[C@@]1(C)C(C)=C(CCC(O)=O)C(C3C)=[N+]41)=C(CCC(O)=O)[C@]2(C)CC(O)=O	PWLXSVIETQPKMK-WTEINHRPSA-M	InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40H,9-20H2,1-8H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1	C45H59CoN4O14	938.90160	Cobalt-precorrin 8	cobalt-precorrin-8x		chebi:33906		kegg	C11545;	;metacyc	CPD-9045;	;formula	C45H59CoN4O14;	;pmid	16936030	12429089	16198574
chebi:121782				2-(benzenesulfonamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid propan-2-yl ester		C19H23NO4S2	InChI=1S/C19H23NO4S2/c1-12(2)24-19(21)17-15-10-9-13(3)11-16(15)25-18(17)20-26(22,23)14-7-5-4-6-8-14/h4-8,12-13,20H,9-11H2,1-3H3	ANMXERMCPKPWLU-UHFFFAOYSA-N	CC1CCC2=C(C1)SC(=C2C(=O)OC(C)C)NS(=O)(=O)C3=CC=CC=C3	393.523		chebi:35358		lincs	LSM-33225;	;formula	C19H23NO4S2
chebi:101000				3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-pyrrolidinyl)ethylamino]ethyl]-3-oxanyl]benzamide		407.480	C1CCN(C1)CCNC(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	InChI=1S/C21H30FN3O4/c22-16-5-3-4-15(12-16)21(28)24-18-7-6-17(29-19(18)14-26)13-20(27)23-8-11-25-9-1-2-10-25/h3-5,12,17-19,26H,1-2,6-11,13-14H2,(H,23,27)(H,24,28)/t17-,18+,19+/m0/s1	C21H30FN3O4	DCVAKYLGJMAIQD-IPMKNSEASA-N				lincs	LSM-12373;	;formula	C21H30FN3O4
chebi:31293				Bismuth subnitrate		Bismuth hydroxide nitrate oxide	Bismuth subnitrate	397.011	H2BiN3O9	O[NH+]([O-])O[Bi](O[N+]([O-])=O)O[N+]([O-])=O	HWSISDHAHRVNMT-UHFFFAOYSA-N	InChI=1S/Bi.H2NO3.2NO3/c;3*2-1(3)4/h;1-2H;;/q+3;3*-1				cas	1304-85-4;	;kegg	D01642	C13102;	;formula	H2BiN3O9
chebi:71116				N-(2-hydroxytricosatetraenoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		C46H81NO9	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	1-O-beta-D-glucosyl-15-methyl-N-(2-hydroxytricosatetraenoyl)hexadecasphing-4-enine		chebi:70815		formula	C46H81NO9
chebi:62438				(S)-2-trans-abscisic acid D-glucopyranosyl ester		HLVPIMVSSMJFPS-SHYSOILJSA-N	(S)-2-trans-abscisic acid D-glucopyranosyl ester	2-trans-(+)-ABA-GE	1-O-{(2E,4S)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoyl}-D-glucopyranose	InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7+/t14-,16-,17+,18-,19?,21-/m1/s1	CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	426.45750	C21H30O9		chebi:33308		pmid	12114582;	;formula	C21H30O9
chebi:130894				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		OANCONKVZGQSHB-ZLFFOLKFSA-N	InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27+,33+/m1/s1	C35H46N4O5	602.765	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4		chebi:24995		lincs	LSM-42443;	;formula	C35H46N4O5
chebi:27431		chebi:2053	chebi:20567		5-deoxykaempferol		3,7,4'-Trihydroxyflavone	Oc1ccc(cc1)-c1oc2cc(O)ccc2c(=O)c1O	5-deoxykaempferol	270.237	OBWHQJYOOCRPST-UHFFFAOYSA-N	InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H	5-Deoxykaempferol	C15H10O5				cas	2034-65-3;	;kegg	C10037;	;knapsack	C00004540;	;formula	C15H10O5
chebi:29161		chebi:13185	chebi:6318		Tyr-tRNA(Tyr)		L-Tyrosyl-tRNA(Tyr)	Tyr-tRNA(Tyr)		chebi:2651		kegg	C02839
chebi:127086				(1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(4-oxanylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		JSRNYIMBTMGRPM-DEOSSOPVSA-N	C28H33FN4O4	InChI=1S/C28H33FN4O4/c1-36-21-6-7-22-23(12-21)31-26-24(14-34)33(27(35)30-20-4-2-19(29)3-5-20)17-28(25(22)26)15-32(16-28)13-18-8-10-37-11-9-18/h2-7,12,18,24,31,34H,8-11,13-17H2,1H3,(H,30,35)/t24-/m0/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)CC5CCOCC5)C(=O)NC6=CC=C(C=C6)F)CO	508.585				lincs	LSM-38649;	;formula	C28H33FN4O4
chebi:65125				hydroxyallysine		5-amino-3,4,5-trideoxyhexuronic acid	C6H11NO4	DAAGYSXTLYIDHZ-UHFFFAOYSA-N	NC(CCC(O)C=O)C(O)=O	5-hydroxyallysine	InChI=1S/C6H11NO4/c7-5(6(10)11)2-1-4(9)3-8/h3-5,9H,1-2,7H2,(H,10,11)	5-hydroxy-6-oxonorleucine	161.15580	2-amino-5-hydroxy-6-oxohexanoic acid		chebi:83925		reaxys	21123213;	;formula	C6H11NO4
chebi:47289				6-chloro-1-(2-\{[(5-chloro-1-benzothiophen-3-yl)methyl]amino\}ethyl)-3-[(2-pyridin-2-ylethyl)amino]-1,4-dihydropyrazin-2-ol		484.48604	6-chloro-1-(2-{[(5-chloro-1-benzothien-3-yl)methyl]amino}ethyl)-3-[(2-pyridin-2-ylethyl)amino]-1,4-dihydropyrazin-2-ol	C22H31Cl2N5OS	InChI=1S/C22H31Cl2N5OS/c23-16-4-5-19-18(11-16)15(14-31-19)12-25-9-10-29-20(24)13-28-21(22(29)30)27-8-6-17-3-1-2-7-26-17/h4-5,11,14,17,20,22,25-26,30H,1-3,6-10,12-13H2,(H,27,28)/t17-,20+,22-/m0/s1	[H]O[C@]1([H])N(C([H])([H])C([H])([H])N([H])C([H])([H])c2c([H])sc3c([H])c([H])c(Cl)c([H])c23)[C@@]([H])(Cl)C([H])([H])N=C1N([H])C([H])([H])C([H])([H])[C@@]1([H])N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	(2R,6S)-6-chloro-1-(2-{[(5-chloro-1-benzothiophen-3-yl)methyl]amino}ethyl)-3-({2-[(2R)-piperidin-2-yl]ethyl}amino)-1,2,5,6-tetrahydropyrazin-2-ol	YHTGPUXGIBWHPN-WEYGHZABSA-N				pdbechem	C2D;	;formula	C22H31Cl2N5OS
chebi:73522				Leu-Ser-Ser-Tyr		L-leucyl-L-seryl-L-seryl-L-tyrosine	L-Leu-L-Ser-L-Ser-L-Tyr	CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	SIGZKCWZEBFNAK-QAETUUGQSA-N	InChI=1S/C21H32N4O8/c1-11(2)7-14(22)18(29)24-16(9-26)20(31)25-17(10-27)19(30)23-15(21(32)33)8-12-3-5-13(28)6-4-12/h3-6,11,14-17,26-28H,7-10,22H2,1-2H3,(H,23,30)(H,24,29)(H,25,31)(H,32,33)/t14-,15-,16-,17-/m0/s1	L-S-S-Y	C21H32N4O8	468.50080	LSSY		chebi:48030		formula	C21H32N4O8
chebi:74621				5-oxo-delta-bilirubin		598.64570	C33H34N4O7	PKYGGJJSPHKEPX-SOSDAJRSSA-N	CC1=C(CCC(O)=O)\\C(NC1=O)=C\\c1[nH]c(C(=O)c2[nH]c(\\C=C3NC(=O)C(C)=C/3C=C)c(C)c2C=C)c(C)c1CCC(O)=O	InChI=1S/C33H34N4O7/c1-7-19-17(5)32(43)36-24(19)13-23-15(3)20(8-2)30(34-23)31(42)29-16(4)21(9-11-27(38)39)25(35-29)14-26-22(10-12-28(40)41)18(6)33(44)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,44)(H,38,39)(H,40,41)/b24-13-,26-14-		chebi:35692		pmid	20180905;	;formula	C33H34N4O7
chebi:22469				alpha-terpineol		p-menth-1-en-8-ol	InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3	1-alpha-terpineol	WUOACPNHFRMFPN-UHFFFAOYSA-N	1-methyl-4-isopropyl-1-cyclohexen-8-ol	2-(4-methyl-3-cyclohexenyl)-2-propanol	1-menthene-8-ol	CC1=CCC(CC1)C(C)(C)O	alpha-terpineol	alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol	1-methyl-4-isopropyl-1-cyclohexene-8-ol	C10H18O	154.24932	2-(4-methylcyclohex-3-en-1-yl)propan-2-ol		chebi:26876		um-bbd_compid	c0669;	;kegg	C16772;	;hmdb	HMDB04043;	;formula	C10H18O;	;gmelin	406992;	;cas	98-55-5;	;beilstein	1906604;	;reaxys	1906604;	;knapsack	C00029674;	;pmid	16356517
chebi:123723				(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	ZQLCRBSTGDSWQO-MVPDCNEZSA-N	InChI=1S/C30H46N4O4/c1-22-18-34(23(2)21-35)30(36)27-17-26(32(4)5)10-11-28(27)38-24(3)9-7-8-16-37-29(22)20-33(6)19-25-12-14-31-15-13-25/h10-15,17,22-24,29,35H,7-9,16,18-21H2,1-6H3/t22-,23+,24-,29-/m0/s1	C30H46N4O4	526.712		chebi:24995		lincs	LSM-35165;	;formula	C30H46N4O4
chebi:39561				cetyltrimethylammonium ion		N,N,N-Trimethyl-1-hexadecanaminium	N,N,N-trimethylhexadecan-1-aminium	RLGQACBPNDBWTB-UHFFFAOYSA-N	trimethylhexadecylammonium ion	CETYL-TRIMETHYL-AMMONIUM	CCCCCCCCCCCCCCCC[N+](C)(C)C	InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1	284.54350	Hexadecyltrimethylammonium ion	Trimethylhexadecylammonium	Cetyltrimethylammonium cation	cetyltrimethylammonium	Hexadecyltrimethylammonium	C19H42N	Cetrimonium		chebi:35267		beilstein	1772803;	;pdbechem	16A;	;formula	C19H42N;	;cas	6899-10-1;	;pmid	24020648	11999517	5758558	18762921;	;reaxys	1772803
chebi:84981				2-aminoadipate(2-)		OYIFNHCXNCRBQI-UHFFFAOYSA-L	2-aminohexanedioate	159.14110	InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-2	C6H9NO4	NC(CCCC([O-])=O)C([O-])=O	alpha-aminoadipate		chebi:33558	chebi:28965		formula	C6H9NO4
chebi:28384		chebi:27301	chebi:27307	chebi:10009		vitamin K		vitamine K	Vitamin K	C11H7O2R		chebi:25481		cas	12001-79-5;	;kegg	C01628;	;formula	C11H7O2R
chebi:94070				N-(4-bromophenyl)sulfonyl-2-chloro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide		524.794	C1=CC=C(C(=C1)C(=O)N(C2=CC3=C(C=C2)OC(=O)S3)S(=O)(=O)C4=CC=C(C=C4)Br)Cl	RAPZLGMIGZUQOI-UHFFFAOYSA-N	InChI=1S/C20H11BrClNO5S2/c21-12-5-8-14(9-6-12)30(26,27)23(19(24)15-3-1-2-4-16(15)22)13-7-10-17-18(11-13)29-20(25)28-17/h1-11H	C20H11BrClNO5S2		chebi:35358		lincs	LSM-4673;	;formula	C20H11BrClNO5S2
chebi:122890				2-[(1S,3R,4aR,9aS)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4)CO)CC(=O)O	VBPXJTQPFOPDPZ-BIJSTVTOSA-N	C21H22N2O6	InChI=1S/C21H22N2O6/c24-11-18-20-16(9-14(28-18)10-19(25)26)15-8-13(6-7-17(15)29-20)23-21(27)22-12-4-2-1-3-5-12/h1-8,14,16,18,20,24H,9-11H2,(H,25,26)(H2,22,23,27)/t14-,16-,18+,20+/m1/s1	398.410				lincs	LSM-34333;	;formula	C21H22N2O6
chebi:49022				beta-neuraminic acid		C9H17NO8	5-amino-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid	[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](O)[C@H](O)CO	CERZMXAJYMMUDR-YOQZMRDMSA-N	InChI=1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9-/m0/s1	267.23322		chebi:7539		beilstein	2508435;	;formula	C9H17NO8
chebi:59484				alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp		alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose	InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23+,24+/m1/s1	alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1->4)-beta-D-Glc	LUEWUZLMQUOBSB-VLNMHUQXSA-N	alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->4)-beta-D-glucose	OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	Galalpha1-4Galbeta1-4Glcbeta1-4Glcbeta	666.57770	C24H42O21				pmid	15784565;	;formula	C24H42O21
chebi:99733				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		HNVRJEXAKGMODG-GCKMJXCFSA-N	InChI=1S/C25H30N4O4S/c1-15-12-26-16(2)14-33-20-11-17(9-10-18(20)25(31)29(3)13-21(15)32-4)27-23(30)24-28-19-7-5-6-8-22(19)34-24/h5-11,15-16,21,26H,12-14H2,1-4H3,(H,27,30)/t15-,16+,21+/m0/s1	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C	482.597	C25H30N4O4S		chebi:24995		lincs	LSM-11112;	;formula	C25H30N4O4S
chebi:103235				LSM-14579		C27H33N3O3	CC=CC1=CC=C2[C@@H]3[C@H](CN2C1=O)[C@H]([C@@H](N3CC4CCCC4)C(=O)NC5=CC=CC=C5)CO	InChI=1S/C27H33N3O3/c1-2-8-19-13-14-23-24-21(16-29(23)27(19)33)22(17-31)25(30(24)15-18-9-6-7-10-18)26(32)28-20-11-4-3-5-12-20/h2-5,8,11-14,18,21-22,24-25,31H,6-7,9-10,15-17H2,1H3,(H,28,32)/t21-,22-,24+,25-/m1/s1	QEPNFHJXKIVVNT-YQIMAOPZSA-N	447.570		chebi:22475		lincs	LSM-14579;	;formula	C27H33N3O3
chebi:98721				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[4-oxanyl(oxo)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		384.468	InChI=1S/C19H32N2O6/c1-2-20-18(23)9-15-3-4-16-17(27-15)12-26-11-14(22)10-21(16)19(24)13-5-7-25-8-6-13/h13-17,22H,2-12H2,1H3,(H,20,23)/t14-,15+,16-,17+/m1/s1	MWTQFHHONBVRQP-TWMKSMIVSA-N	CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3CCOCC3)O	C19H32N2O6				lincs	LSM-10100;	;formula	C19H32N2O6
chebi:120984				4-(2-furanylmethylidene)-2-methyl-5-oxo-1-prop-2-enyl-3-pyrrolecarboxylic acid methyl ester		273.284	C15H15NO4	InChI=1S/C15H15NO4/c1-4-7-16-10(2)13(15(18)19-3)12(14(16)17)9-11-6-5-8-20-11/h4-6,8-9H,1,7H2,2-3H3	VMENVCZAAQCXDC-UHFFFAOYSA-N	CC1=C(C(=CC2=CC=CO2)C(=O)N1CC=C)C(=O)OC				lincs	LSM-32427;	;formula	C15H15NO4
chebi:847				2'-O-methylodoratol		PQWHNGRYDDJGPN-UHFFFAOYSA-N	316.34840	C18H20O5	1-(2,4-dimethoxyphenyl)-2-hydroxy-3-(4-methoxyphenyl)propan-1-one	COc1ccc(CC(O)C(=O)c2ccc(OC)cc2OC)cc1	O-Methylodoratol	InChI=1S/C18H20O5/c1-21-13-6-4-12(5-7-13)10-16(19)18(20)15-9-8-14(22-2)11-17(15)23-3/h4-9,11,16,19H,10H2,1-3H3	Methylodoratol		chebi:71230	chebi:35681	chebi:51681		kegg	C09774;	;formula	C18H20O5;	;lipid_maps_instance	LMPK12120573;	;cas	94943-13-2;	;reaxys	5087847;	;knapsack	C00000981
chebi:120403				5,6-dimethoxy-3-[[(3-methoxyphenyl)-oxomethyl]amino]-1H-indole-2-carboxylic acid methyl ester		UTDXHEHIDDGBFV-UHFFFAOYSA-N	COC1=CC=CC(=C1)C(=O)NC2=C(NC3=CC(=C(C=C32)OC)OC)C(=O)OC	InChI=1S/C20H20N2O6/c1-25-12-7-5-6-11(8-12)19(23)22-17-13-9-15(26-2)16(27-3)10-14(13)21-18(17)20(24)28-4/h5-10,21H,1-4H3,(H,22,23)	384.383	C20H20N2O6		chebi:46867		lincs	LSM-31846;	;formula	C20H20N2O6
chebi:78692				1-[biphenyl-4-yl(phenyl)methyl]imidazole		310.39170	OCAPBUJLXMYKEJ-UHFFFAOYSA-N	1-[biphenyl-4-yl(phenyl)methyl]-1H-imidazole	C22H18N2	c1cn(cn1)C(c1ccccc1)c1ccc(cc1)-c1ccccc1	InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H				lincs	LSM-5184;	;formula	C22H18N2
chebi:89648				PC(16:1(9Z)/P-18:1(11Z))		PC(34:2)	Phosphatidylcholine(34:2)	GPCho(16:1w7/18:1w7)	PC(16:1w7/18:1w7)	PC aa C34:2	742.062	GPCho(16:1/18:1)	Phosphatidylcholine(16:1w7/18:1w7)	Lecithin	Phosphatidylcholine(16:1/18:1)	PC(16:1n7/18:1n7)	InChI=1S/C42H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-41(40-50-51(45,46)49-38-36-43(3,4)5)39-48-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h16-19,34,37,41H,6-15,20-33,35-36,38-40H2,1-5H3/b18-16-,19-17-,37-34-	1-Palmitoleoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphocholine	C42H80NO7P	ZFACUKICYTXONE-IWDZABBFSA-N	PC(16:1/18:1)	[2-({3-[(9Z)-hexadec-9-enoyloxy]-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	GPCho(16:1n7/18:1n7)	C(C(COC(CCCCCCC/C=C\\CCCCCC)=O)O/C=C\\CCCCCCCC/C=C\\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	GPCho(34:2)	Phosphatidylcholine(16:1n7/18:1n7)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08029;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H80NO7P;	;pmid	24023812
chebi:87282				ethyl 4-oxobutanoate		4-oxo-butyric acid ethyl ester	ethyl 4-oxobutanoate	130.14180	3-ethoxycarbonylpropionaldehyde	QFMPHCGACBODIJ-UHFFFAOYSA-N	InChI=1S/C6H10O3/c1-2-9-6(8)4-3-5-7/h5H,2-4H2,1H3	ethyl 4-oxobutyrate	CCOC(=O)CCC=O	ethyl 3-formylpropionate	4-oxo-butanoic acid ethyl ester	C6H10O3		chebi:33308	chebi:17478		cas	10138-10-0;	;reaxys	1756021;	;formula	C6H10O3
chebi:58833				trihomomethionine zwitterion		trihomomethionine	191.29100	2-ammonio-7-(methylsulfanyl)heptanoate	CSCCCCCC([NH3+])C([O-])=O	2-azaniumyl-7-(methylsulfanyl)heptanoate	InChI=1S/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)	C8H17NO2S	UKDJCWUSWYBRDM-UHFFFAOYSA-N				formula	C8H17NO2S
chebi:24553				hexadienedioic acid		hexadienedioic acids		chebi:35692		formula	
chebi:116013				(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C25H41N5O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	InChI=1S/C25H41N5O5/c1-15(2)26-24(32)28-19-9-10-21-20(11-19)23(31)29(7)13-22(34-8)17(5)12-30(18(6)14-35-21)25(33)27-16(3)4/h9-11,15-18,22H,12-14H2,1-8H3,(H,27,33)(H2,26,28,32)/t17-,18-,22+/m1/s1	VGIZUFWCBMAECV-HMFYCAOWSA-N	491.625		chebi:24995		lincs	LSM-27469;	;formula	C25H41N5O5
chebi:108502				LSM-19878		C1CC2(CC3CC1CC(C3)C2)C(=O)NC(=S)N4CCOCC4	UMSXWPSYLFTPBQ-UHFFFAOYSA-N	322.467	InChI=1S/C17H26N2O2S/c20-15(18-16(22)19-3-5-21-6-4-19)17-2-1-12-7-13(10-17)9-14(8-12)11-17/h12-14H,1-11H2,(H,18,20,22)	C17H26N2O2S				lincs	LSM-19878;	;formula	C17H26N2O2S
chebi:75059				4-methyl-2-oxochromen-7-yl \{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxy\}acetate		Cc1oc2cc(OCC(=O)Oc3ccc4c(C)cc(=O)oc4c3)ccc2c(=O)c1-c1ccc2OCCOc2c1	C30H22O9	RARQJRIHPRVKTF-UHFFFAOYSA-N	4-methyl-2-oxo-2H-chromen-7-yl {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate	526.49030	InChI=1S/C30H22O9/c1-16-11-27(31)39-24-14-20(5-6-21(16)24)38-28(32)15-36-19-4-7-22-25(13-19)37-17(2)29(30(22)33)18-3-8-23-26(12-18)35-10-9-34-23/h3-8,11-14H,9-10,15H2,1-2H3		chebi:33308		lincs	LSM-6735;	;formula	C30H22O9
chebi:96243				LSM-7622		555.731	InChI=1S/C30H41N3O5S/c1-22-19-33(23(2)21-34)39(36,37)29-17-16-25(15-14-24-10-6-4-7-11-24)18-27(29)38-28(22)20-32(3)30(35)31-26-12-8-5-9-13-26/h4,6-7,10-11,14-18,22-23,26,28,34H,5,8-9,12-13,19-21H2,1-3H3,(H,31,35)/t22-,23+,28-/m1/s1	C30H41N3O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	DIBJIDYNEHVBAV-AWVRMFGXSA-N				lincs	LSM-7622;	;formula	C30H41N3O5S
chebi:88234				alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(2-)		alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-(octadecanoyl)-sphingosine(2-)	CSXAHYACQIWDLT-JUFCRVMESA-L	1470.731	O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@H](O)/C=C/CCCCCCCCCCCCC)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])CO)O)[H])C([O-])=O	InChI=1S/C70H125N3O29/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(84)73-44(45(80)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-95-65-59(89)58(88)61(51(40-77)97-65)98-66-60(90)64(56(86)49(38-75)96-66)102-70(68(93)94)36-47(82)54(72-43(4)79)63(101-70)57(87)50(39-76)99-69(67(91)92)35-46(81)53(71-42(3)78)62(100-69)55(85)48(83)37-74/h31,33,44-51,53-66,74-77,80-83,85-90H,5-30,32,34-41H2,1-4H3,(H,71,78)(H,72,79)(H,73,84)(H,91,92)(H,93,94)/p-2/b33-31+/t44-,45+,46-,47-,48+,49+,50+,51+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64-,65+,66-,69+,70-/m0/s1	GD3(d18:1/18:0)(2-)	C70H123N3O29	alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-(octadecanoyl)-sphing-4-enine	(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside		chebi:79346	chebi:79214		pmid	12530538;	;formula	C70H123N3O29
chebi:81290				5-Phenyl-1,3-pentadiyne		ZZGANZXITREHOP-UHFFFAOYSA-N	InChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h1,4,6-7,9-10H,8H2	C#CC#CCc1ccccc1	140.18120	C11H8				kegg	C17717;	;formula	C11H8
chebi:111655				1-[[(2S,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		FZIWMBCZXHBNOC-OWOAZTCBSA-N	C29H36N4O4	InChI=1S/C29H36N4O4/c1-19-16-33(20(2)18-34)28(35)24-15-22(31(3)4)13-14-26(24)37-27(19)17-32(5)29(36)30-25-12-8-10-21-9-6-7-11-23(21)25/h6-15,19-20,27,34H,16-18H2,1-5H3,(H,30,36)/t19-,20-,27+/m0/s1	504.622	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO				lincs	LSM-23069;	;formula	C29H36N4O4
chebi:100307				N-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C27H41N3O5	WQZORWGHLUMPIH-XHNVNVPESA-N	InChI=1S/C27H41N3O5/c1-18-14-30(15-20-5-6-20)19(2)17-35-24-8-7-22(28-26(31)21-9-11-34-12-10-21)13-23(24)27(32)29(3)16-25(18)33-4/h7-8,13,18-21,25H,5-6,9-12,14-17H2,1-4H3,(H,28,31)/t18-,19-,25+/m0/s1	487.633	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4CC4		chebi:24995		lincs	LSM-11682;	;formula	C27H41N3O5
chebi:39467				thiadiazole		thiadiazole	C2H2N2S				formula	C2H2N2S
chebi:65578				cardivin C		2,10-dihydroxy-5-oxo-6-(isobutyloxy)-9-(angeloyloxy)-germacran-8,12-olide	C24H34O9	(3aR,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-4-[(2-methylpropanoyl)oxy]-2,5-dioxododecahydrocyclodeca[b]furan-11-yl (2Z)-2-methylbut-2-enoate	466.52140	[H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](OC(=O)C(C)C)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(\\C)=C/C	XWZYMNOGYGCQNQ-WFRDMGJCSA-N	InChI=1S/C24H34O9/c1-8-12(4)22(28)33-20-19-16(14(6)23(29)32-19)18(31-21(27)11(2)3)17(26)13(5)9-15(25)10-24(20,7)30/h8,11,13,15-16,18-20,25,30H,6,9-10H2,1-5,7H3/b12-8-/t13-,15-,16-,18-,19+,20-,24-/m0/s1		chebi:51702	chebi:35681	chebi:73011	chebi:3992	chebi:26878		pmid	9392887;	;formula	C24H34O9
chebi:110373				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C27H32N2O5/c1-16(18-5-3-2-4-6-18)28-26(32)14-20-13-22-21-12-19(29-25(31)11-17-7-8-17)9-10-23(21)34-27(22)24(15-30)33-20/h2-6,9-10,12,16-17,20,22,24,27,30H,7-8,11,13-15H2,1H3,(H,28,32)(H,29,31)/t16-,20+,22+,24+,27-/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	464.554	JUGVVXKOEIJUBH-RPDOXZRWSA-N	C27H32N2O5				lincs	LSM-21822;	;formula	C27H32N2O5
chebi:68473				alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc		Galalpha1-3(Fucalpha1-2)Galbeta1-4(Fucalpha1-3)GlcNAcbeta	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	C32H55NO24	InChI=1S/C32H55NO24/c1-7-14(38)18(42)21(45)29(49-7)55-25-13(33-9(3)37)28(48)51-12(6-36)24(25)54-32-27(57-30-22(46)19(43)15(39)8(2)50-30)26(17(41)11(5-35)53-32)56-31-23(47)20(44)16(40)10(4-34)52-31/h7-8,10-32,34-36,38-48H,4-6H2,1-3H3,(H,33,37)/t7-,8-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27+,28+,29-,30-,31+,32-/m0/s1	837.77140	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine	alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	BKJGNJAUFNKDDR-XUGDEEITSA-N	alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosamine	Gala1-3(Fuca1-2)Galb1-4(Fuca1-3)GlcNAcb				pmid	19443021	25568069;	;formula	C32H55NO24
chebi:116052				N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C22H33N3O5/c1-7-21(27)23-17-8-9-19-18(10-17)22(28)24(5)12-20(29-6)14(2)11-25(16(4)26)15(3)13-30-19/h8-10,14-15,20H,7,11-13H2,1-6H3,(H,23,27)/t14-,15+,20+/m0/s1	CNRVBXYBTSVRFK-BXTJHSDWSA-N	C22H33N3O5	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C	419.515		chebi:24995		lincs	LSM-27508;	;formula	C22H33N3O5
chebi:4614				Dimethyl trisulfide		Dimethyl disulfide	Dimethyl disulphide	Sulfa-hitech 0382	C2H6S3	CSSSC	CH3SSSCH3	DMTS	Dimethyldisulfide	dimethyltrisulfane	Dimethyl trisulfide	Methyldithiomethane	2,3,4-Trithiapentane	2,3-Dithiabutane	Trisulfide, dimethyl	Methyl disulfide	InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3	Sulfa-hitech	Dimethyl trisufide	DMDS	Methyldisulfide	1,3-Dimethyltrisulfane (ACD/Name 4.0)	(methyldithio)methane	Methyldisulfanylmethane	Dimethyl trisulphide	Methyl trisulfide	126.267	(methyldisulfanyl)methane	YWHLKYXPLRWGSE-UHFFFAOYSA-N	Disulfide dimethyl		chebi:78493		wikipedia	Dimethyl_trisulfide;	;kegg	C08372;	;hmdb	HMDB13780;	;formula	C2H6S3;	;cas	3658-80-8;	;pmid	19167006	24421258	5556886	11236158	8481097	14691119;	;knapsack	C00001246
chebi:131111				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)CC5=CC=NC=C5)[C@@H](C)CO	QYOWCAGNJDGPGP-FXZPAHAQSA-N	C34H39N5O4	InChI=1S/C34H39N5O4/c1-23-19-39(24(2)22-40)33(41)18-27-17-28(36-34(42)37-30-10-6-8-26-7-4-5-9-29(26)30)11-12-31(27)43-32(23)21-38(3)20-25-13-15-35-16-14-25/h4-17,23-24,32,40H,18-22H2,1-3H3,(H2,36,37,42)/t23-,24+,32+/m1/s1	581.706				lincs	LSM-42659;	;formula	C34H39N5O4
chebi:66037				1-hydroxy-5-phenyl-3-pentanone		VQTZONPDOFOTIF-UHFFFAOYSA-N	178.22770	C11H14O2	OCCC(=O)CCc1ccccc1	InChI=1S/C11H14O2/c12-9-8-11(13)7-6-10-4-2-1-3-5-10/h1-5,12H,6-9H2	1-hydroxy-5-phenylpentan-3-one		chebi:55380	chebi:15734		reaxys	7805954;	;formula	C11H14O2
chebi:99148				N-[2-[(2S,5R,6R)-5-[[(3,4-dichloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-fluorobenzamide		C22H24Cl2FN3O4	InChI=1S/C22H24Cl2FN3O4/c23-17-7-5-15(11-18(17)24)27-22(31)28-19-8-6-16(32-20(19)12-29)9-10-26-21(30)13-1-3-14(25)4-2-13/h1-5,7,11,16,19-20,29H,6,8-10,12H2,(H,26,30)(H2,27,28,31)/t16-,19+,20-/m0/s1	C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)C2=CC=C(C=C2)F)CO)NC(=O)NC3=CC(=C(C=C3)Cl)Cl	ONEMPWMAPHHZJV-DBVUQKKJSA-N	484.349				lincs	LSM-10527;	;formula	C22H24Cl2FN3O4
chebi:108080				N-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide		CC1=CC=C(C=C1)S(=O)(=O)NCC2=C(C3=C(C=CC(=C3)Cl)NC2=O)C4=CC=CC=C4	HDYVRWWHPKPOGI-UHFFFAOYSA-N	438.928	C23H19ClN2O3S	InChI=1S/C23H19ClN2O3S/c1-15-7-10-18(11-8-15)30(28,29)25-14-20-22(16-5-3-2-4-6-16)19-13-17(24)9-12-21(19)26-23(20)27/h2-13,25H,14H2,1H3,(H,26,27)				lincs	LSM-19457;	;formula	C23H19ClN2O3S
chebi:85549				9alpha-hydroxyandrost-4-en-3,17-dione		9alpha-hydroxy-4-androstene-3,17-dione	9alpha-hydroxyandrostenedione	9alpha-hydroxy-androst-4-ene-3,17-dione	9-OH-AD	C[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O	302.40790	SNMVJSSWZSJOGL-PLOWYNNNSA-N	C19H26O3	9alpha-hydroxyandrost-4-ene-3,17-dione	InChI=1S/C19H26O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h11,14-15,22H,3-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1	9-hydroxyandrost-4-ene-3,17-dione		chebi:47909	chebi:19168		formula	C19H26O3;	;cas	560-62-3;	;patent	EP0624162;	;reaxys	2059636;	;metacyc	CPD-13706;	;pmid	25635031	21790029	1512705	23474435	15647937	20391766	18031290	17136536	1527709
chebi:123767				1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		DYIGNVBEUCFAEB-KUMFRPPMSA-N	InChI=1S/C30H43FN4O5/c1-20-17-35(21(2)19-36)29(37)26-16-25(33-30(38)32-24-11-9-23(31)10-12-24)13-14-27(26)40-22(3)8-6-7-15-39-28(20)18-34(4)5/h9-14,16,20-22,28,36H,6-8,15,17-19H2,1-5H3,(H2,32,33,38)/t20-,21-,22-,28+/m1/s1	558.686	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C	C30H43FN4O5		chebi:24995		lincs	LSM-35209;	;formula	C30H43FN4O5
chebi:133674				aminomethylphosphonate(1-)		110.029	CH5NO3P	aminomethylphosphonate	InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)/p-1	MGRVRXRGTBOSHW-UHFFFAOYSA-M	[NH3+]CP(=O)([O-])[O-]				patent	US5463175;	;metacyc	CPD0-1074;	;formula	CH5NO3P;	;pmid	21789492
chebi:32288				Valethamate bromide		Valethamate bromide	C19H32NO2.Br	Shinmetane (TN)				cas	90-22-2;	;kegg	D01538;	;formula	C19H32NO2.Br
chebi:46902				cholesteryl elaidate		651.09962	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\\C=C\\CCCCCCCC)[C@H](C)CCCC(C)C	(3beta)-cholest-5-en-3-yl (9E)-octadec-9-enoate	C45H78O2	RJECHNNFRHZQKU-WYIFMRBMSA-N	InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14+/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1		chebi:46900		beilstein	3229821;	;formula	C45H78O2
chebi:89604				PC(18:1(9Z)/18:1(11Z))		PC(18:1n9/18:1n7)	PC aa C36:2	GPCho(18:1n9/18:1n7)	GPCho(18:1/18:1)	trimethyl(2-{[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium	Lecithin	Phosphatidylcholine(18:1n9/18:1n7)	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19-20,22,42H,6-16,18,21,23-41H2,1-5H3/b19-17-,22-20-/t42-/m1/s1	786.115	PC(36:2)	1-Oleoyl-2-vaccenoyl-sn-glycero-3-phosphocholine	C44H84NO8P	GPCho(18:1w9/18:1w7)	PC(18:1/18:1)	Phosphatidylcholine(36:2)	GMCZAOACLPIWHN-VZDDXLEPSA-N	GPCho(36:2)	Phosphatidylcholine(18:1/18:1)	Phosphatidylcholine(18:1w9/18:1w7)	PC(18:1w9/18:1w7)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08103;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H84NO8P;	;pmid	24023812
chebi:28982		chebi:369	chebi:18725		(S)-1,2-epoxypropane		(S)-(-)-1,2-epoxypropane	(S)-(-)-propylene oxide	(S)-1,2-Epoxypropane	(2S)-2-methyloxirane	(S)-methyloxirane	(S)-propylene oxide	[H][C@]1(C)CO1	GOOHAUXETOMSMM-VKHMYHEASA-N	(-)-propylene oxide	InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m0/s1	(S)-epoxypropane	58.07914	(-)-methyloxirane	C3H6O	(S)-1,2-epoxypropane		chebi:38685		beilstein	79765;	;kegg	C11507;	;formula	C3H6O;	;gmelin	122658;	;um-bbd_compid	c0783;	;cas	16088-62-3
chebi:106129				4-fluoro-N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		ULJKHWQRDIVXQP-IPVFLDMMSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO	566.708	C27H35FN2O6S2	InChI=1S/C27H35FN2O6S2/c1-19(2)7-6-8-22-9-14-27-25(15-22)36-26(20(3)16-30(21(4)18-31)38(27,34)35)17-29(5)37(32,33)24-12-10-23(28)11-13-24/h9-15,19-21,26,31H,7,16-18H2,1-5H3/t20-,21-,26-/m1/s1		chebi:35358		lincs	LSM-17490;	;formula	C27H35FN2O6S2
chebi:75673				(-)-epigallocatechin-(4beta->6)-(+)-catechin		O[C@H]1Cc2c(O[C@@H]1c1ccc(O)c(O)c1)cc(O)c([C@@H]1[C@@H](O)[C@H](Oc3cc(O)cc(O)c13)c1cc(O)c(O)c(O)c1)c2O	SNJZSALXDDQVRR-DJUYLCBNSA-N	C30H26O13	594.51960	InChI=1S/C30H26O13/c31-12-6-16(34)23-22(7-12)43-30(11-4-18(36)27(40)19(37)5-11)28(41)25(23)24-17(35)9-21-13(26(24)39)8-20(38)29(42-21)10-1-2-14(32)15(33)3-10/h1-7,9,20,25,28-41H,8H2/t20-,25+,28+,29+,30+/m0/s1				reaxys	9464607;	;formula	C30H26O13
chebi:97437				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-methoxybenzenesulfonamide		COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)N5CCCCC5	RXCSFWYPJHKPEM-IXVWUCSXSA-N	InChI=1S/C26H32N2O7S/c1-33-18-6-5-7-20(13-18)36(31,32)27-17-8-9-23-21(12-17)22-14-19(34-24(16-29)26(22)35-23)15-25(30)28-10-3-2-4-11-28/h5-9,12-13,19,22,24,26-27,29H,2-4,10-11,14-16H2,1H3/t19-,22-,24+,26+/m1/s1	516.609	C26H32N2O7S		chebi:35358		lincs	LSM-8816;	;formula	C26H32N2O7S
chebi:89114				PI(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z))		PIno(40:6)	1,2-Dihomo-gamma-linolenoyl-rac-glycero-3-phosphoinositol	InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,41,44-49,52-56H,3-10,15-16,21-22,27-40H2,1-2H3,(H,57,58)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	[(2R)-2,3-bis[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(20:3w6/20:3w6)	PIno(20:3w6/20:3w6)	911.151	PI(40:6)	1,2-Dihomo-g-linolenoyl-rac-glycero-3-phosphoinositol	1,2-Di(8Z,11Z,14Z-eicosatrienoyl)-rac-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(20:3n6/20:3n6)	PIno(20:3n6/20:3n6)	Phosphatidylinositol(40:6)	PI(20:3n6/20:3n6)	QHBRUOXPFCBKKZ-IYSVZUIUSA-N	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	C49H83O13P	PIno(20:3/20:3)	PI(20:3/20:3)	Phosphatidylinositol(20:3/20:3)	Phosphatidylinositol(20:3w6/20:3w6)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09892;	;metacyc	Phosphatidylinositols;	;formula	C49H83O13P;	;pmid	20671299
chebi:95906				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C16H29N5O3	FOLOUAULJSJVDY-VNHYZAJKSA-N	InChI=1S/C16H29N5O3/c1-12-9-20(13(2)10-22)16(23)5-4-6-21-14(7-18-19-21)11-24-15(12)8-17-3/h7,12-13,15,17,22H,4-6,8-11H2,1-3H3/t12-,13+,15-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CNC)[C@@H](C)CO	339.434		chebi:24995		lincs	LSM-7285;	;formula	C16H29N5O3
chebi:82329				Fusarin C		431.47890	COC(=O)C(=C\\C)\\C=C(C)\\C=C(C)\\C=C\\C=C(/C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O	C23H29NO7	FZFYFSUIOSWLHW-UNZVFGKVSA-N	InChI=1S/C23H29NO7/c1-6-17(19(27)30-5)13-15(3)12-14(2)8-7-9-16(4)18(26)23-20(31-23)22(29,10-11-25)24-21(23)28/h6-9,12-13,20,25,29H,10-11H2,1-5H3,(H,24,28)/b8-7+,14-12+,15-13+,16-9+,17-6+/t20-,22-,23-/m0/s1				cas	79748-81-5;	;kegg	C19243;	;formula	C23H29NO7
chebi:39502				butyl (2S,3S)-3-(trans-4-aminocyclohexyl)-3-(\{[2-(benzylsulfonyl)-4-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl]carbonyl\}amino)-2-hydroxypropanoate		C28H38N4O7S	RFAVPVOPIIHJKP-PJTSNVSCSA-N	3-(4-AMINO-CYCLOHEXYL)-2-HYDROXY-3-[(4-OXO-2-PHENYLMETHANESULFONYL-1,2,3,4-TETRAHYDRO-PYRROLO[1,2-A]PYRAZINE-6-CARBONYL)-AMINO]-PROPIONIC ACID BUTYL ESTER	574.69008	[H]O[C@]([H])(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)c1c([H])c([H])c2n1C(=O)C([H])([H])N(C2([H])[H])S(=O)(=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C([H])([H])C1([H])[H]	InChI=1S/C28H38N4O7S/c1-2-3-15-39-28(36)26(34)25(20-9-11-21(29)12-10-20)30-27(35)23-14-13-22-16-31(17-24(33)32(22)23)40(37,38)18-19-7-5-4-6-8-19/h4-8,13-14,20-21,25-26,34H,2-3,9-12,15-18,29H2,1H3,(H,30,35)/t20-,21+,25-,26-/m0/s1	butyl (2S,3S)-3-(trans-4-aminocyclohexyl)-3-({[2-(benzylsulfonyl)-4-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl]carbonyl}amino)-2-hydroxypropanoate		chebi:35358	chebi:29347	chebi:36243		pdbechem	110;	;formula	C28H38N4O7S
chebi:42016				2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)(methyl)amino]ethanol		InChI=1S/C21H19N3O2/c1-24(12-13-25)20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)26-21(18)23-14-22-20/h2-11,14,25H,12-13H2,1H3	[H]OC([H])([H])C([H])([H])N(c1nc([H])nc2oc(-c3c([H])c([H])c([H])c([H])c3[H])c(-c3c([H])c([H])c([H])c([H])c3[H])c12)C([H])([H])[H]	345.39458	2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)(methyl)amino]ethanol	C21H19N3O2	VDJWWYRYKMXMKA-UHFFFAOYSA-N		chebi:23981		pdbechem	DFY;	;formula	C21H19N3O2
chebi:92521				2-(3-chlorophenyl)-5-(prop-2-enylamino)-4-oxazolecarbonitrile		InChI=1S/C13H10ClN3O/c1-2-6-16-13-11(8-15)17-12(18-13)9-4-3-5-10(14)7-9/h2-5,7,16H,1,6H2	C=CCNC1=C(N=C(O1)C2=CC(=CC=C2)Cl)C#N	KQDGPRFEQAHIAC-UHFFFAOYSA-N	259.691	C13H10ClN3O				lincs	LSM-2652;	;formula	C13H10ClN3O
chebi:65604				caulophine		NDCDKMMCPZJBEB-UHFFFAOYSA-N	COc1ccc2C(=O)c3c(OC)cc(CCN(C)C)c(O)c3-c2c1O	InChI=1S/C19H21NO5/c1-20(2)8-7-10-9-13(25-4)15-16(17(10)21)14-11(18(15)22)5-6-12(24-3)19(14)23/h5-6,9,21,23H,7-8H2,1-4H3	343.37370	3-[2-(dimethylamino)ethyl]-4,5-dihydroxy-1,6-dimethoxy-9H-fluoren-9-one	C19H21NO5		chebi:35618	chebi:24057		chemspider	24750776;	;pmid	20724803	20649558	21259434	20004544	19407969	20829129;	;formula	C19H21NO5
chebi:58755				N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl)-D-lysine(3-)		InChI=1S/C34H55N7O24P2/c1-14(28(50)39-18(7-8-22(45)46)30(52)36-10-5-4-6-17(35)32(53)54)37-29(51)15(2)61-27-23(38-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,52)(H,37,51)(H,38,43)(H,39,50)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/p-3/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,31+,33?/m0/s1	NJBCXPZQHYEFSH-DDZDIQEBSA-K	1004.75670	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC([O-])=O)C(=O)NCCCC[C@@H]([NH3+])C([O-])=O	C34H52N7O24P2				formula	C34H52N7O24P2
chebi:16309		chebi:12045		4-sulfobenzoate(1-)		C7H5O5S	HWAQOZGATRIYQG-UHFFFAOYSA-M	OS(=O)(=O)c1ccc(cc1)C([O-])=O	InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/p-1	4-sulfobenzoate	4-sulphobenzoate	HO3S-C6H4-COO(-)	201.17760		chebi:38036		formula	C7H5O5S
chebi:107433				2-cyano-2-[3-[4-(phenylmethyl)-1-piperazinyl]-2-quinoxalinyl]acetic acid 2-methoxyethyl ester		InChI=1S/C25H27N5O3/c1-32-15-16-33-25(31)20(17-26)23-24(28-22-10-6-5-9-21(22)27-23)30-13-11-29(12-14-30)18-19-7-3-2-4-8-19/h2-10,20H,11-16,18H2,1H3	FIXHZJOAPUMNOS-UHFFFAOYSA-N	COCCOC(=O)C(C#N)C1=NC2=CC=CC=C2N=C1N3CCN(CC3)CC4=CC=CC=C4	C25H27N5O3	445.515				lincs	LSM-18788;	;formula	C25H27N5O3
chebi:76375				(R)-3-hydroxybehenoyl-CoA(4-)		(R)-3-hydroxybehenoyl-coenzyme A(4-)	VNJQSRVXTRJVAZ-ZUIQSSPPSA-J	1102.07000	(R)-3-hydroxydocosanoyl-CoA(4-)	(R)-3-OH-C22:0-CoA(4-)	CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C43H74N7O18P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxydocosanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(R)-3-hydroxydocosanoyl-coenzyme A(4-)	(3R)-hydroxydocosanoyl-CoA	InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t31-,32-,36-,37-,38+,42-/m1/s1		chebi:84948	chebi:57319	chebi:65102		metacyc	CPD-14276;	;formula	C43H74N7O18P3S
chebi:479				1,2,3,4-tetrakis-O-galloyl-alpha-D-glucose		XFLTYUCKJRFDOU-UEKZKNBCSA-N	C34H28O22	788.57292	1,2,3,4-Tetragalloyl-alpha-D-glucose	1,2,3,4-tetrakis-O-(3,4,5-trihydroxybenzoyl)-alpha-D-glucopyranose	OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1	InChI=1S/C34H28O22/c35-9-22-27(53-30(48)10-1-14(36)23(44)15(37)2-10)28(54-31(49)11-3-16(38)24(45)17(39)4-11)29(55-32(50)12-5-18(40)25(46)19(41)6-12)34(52-22)56-33(51)13-7-20(42)26(47)21(43)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34-/m1/s1		chebi:37576	chebi:49215		cas	132023-50-8;	;kegg	C10243;	;knapsack	C00002940;	;reaxys	4226731;	;formula	C34H28O22
chebi:127194				(6S,7S,8S)-7-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C22H21FN2O4S/c1-30(28,29)24-12-19-22(20(14-26)25(19)21(27)13-24)17-8-4-15(5-9-17)2-3-16-6-10-18(23)11-7-16/h4-11,19-20,22,26H,12-14H2,1H3/t19-,20-,22+/m1/s1	DUYFFANIOYJIMN-SJBKTWHCSA-N	C22H21FN2O4S	CS(=O)(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)F	428.478				lincs	LSM-38754;	;formula	C22H21FN2O4S
chebi:53028		chebi:60469		4-deoxy-4-formamido-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate		C61H100NO8P	KDTATMYQJZYGGT-CRHUQJHVSA-N	4-deoxy-4-formamido-1-O-(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)-alpha-L-arabinopyranose	Undecaprenyl phosphate alpha-L-Ara4FN	InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1	1006.42240	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)O[C@@H]1OC[C@H](NC=O)[C@H](O)[C@H]1O		chebi:26185		kegg	C16156;	;formula	C61H100NO8P
chebi:109759				5-methyl-4-(4-methylphenyl)-2-[[2-[(1-methyl-5-tetrazolyl)thio]-1-oxoethyl]amino]-3-thiophenecarboxylic acid ethyl ester		C19H21N5O3S2	GROXOIPUBSRSOA-UHFFFAOYSA-N	InChI=1S/C19H21N5O3S2/c1-5-27-18(26)16-15(13-8-6-11(2)7-9-13)12(3)29-17(16)20-14(25)10-28-19-21-22-23-24(19)4/h6-9H,5,10H2,1-4H3,(H,20,25)	CCOC(=O)C1=C(SC(=C1C2=CC=C(C=C2)C)C)NC(=O)CSC3=NN=NN3C	431.535		chebi:48436		lincs	LSM-21187;	;formula	C19H21N5O3S2
chebi:295975				choline phosphate(1-)		2-(trimethylazaniumyl)ethyl phosphate	182.13480	C5H13NO4P	YHHSONZFOIEMCP-UHFFFAOYSA-M	C[N+](C)(C)CCOP([O-])([O-])=O	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1	phosphocholine	2-(trimethylammonio)ethyl phosphate				pmid	9357523;	;formula	C5H13NO4P
chebi:46180				4-(\{4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl\}amino)benzonitrile		329.39856	ILAYIAGXTHKHNT-UHFFFAOYSA-N	4-({4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl}amino)benzonitrile	C20H19N5	InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)	[H]N(c1nc([H])c([H])c(n1)N([H])c1c(c([H])c(c([H])c1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])c1c([H])c([H])c(C#N)c([H])c1[H]	4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-YLAMINO]-BENZONITRILE		chebi:18379		pdbechem	TPB;	;formula	C20H19N5
chebi:86606				Dehydrodiveratric acid		362.10016753599996	COC1=CC(=CC(C=2C=C(C=C(C2OC)OC)C(O)=O)=C1OC)C(O)=O	C18H18O8	VXSXGFJBJNWSHQ-UHFFFAOYSA-N	InChI=1S/C18H18O8/c1-23-13-7-9(17(19)20)5-11(15(13)25-3)12-6-10(18(21)22)8-14(24-2)16(12)26-4/h5-8H,1-4H3,(H,19,20)(H,21,22)				formula	C18H18O8
chebi:133139				1-[(E)-hexadec-1-enyl]-sn-glycero-3-phosphoethanolamine zwitterion		PE(P-16:0(1E)/0:0) zwitterion	1-(1-enyl-palmitoyl)-GPE (P-16:0)	InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-19-21(23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15+/t21-/m1/s1	GPE(P-16:0(1E)/0:0) zwitterion	phosphoethanolamine zwitterion (P-16:0)	437.552	P(OC[C@@H](CO/C=C/CCCCCCCCCCCCCC)O)(=O)(OCC[NH3+])[O-]	PE(P-16:0/0:0) zwitterion	phosphoethanolamine zwitterion (P-16:0/0:0)	2-azaniumylethyl (2R)-3-{[(1E)-hexadec-1-en-1-yl]oxy}-2-hydroxypropyl phosphate	PE(P-16:0) zwitterion	GPE(P-16:0/0:0) zwitterion	C21H44NO6P	QYTPGOPLNFESQC-RLHAVTDZSA-N	phosphoethanolamine zwitterion (P-16:0(1E)/0:0)	GPE(P-16:0) zwitterion		chebi:57514		formula	C21H44NO6P
chebi:44880		chebi:44877	chebi:9502		tetraphenylphosphonium		Tetraphenylphosphonium	C24H20P	tetraphenylphosphonium	tetraphenylphosphanium	c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1	TETRAPHENYLPHOSPHONIUM	PPh4(+)	339.38936	USFPINLPPFWTJW-UHFFFAOYSA-N	[PPh4](+)	tetraphenylphosphorus(1+)				pdbechem	P4P;	;kegg	C11152;	;gmelin	36323;	;formula	339.38936	C24H20P;	;cas	18198-39-5;	;drugbank	DB02791;	;pmid	20658137	21259234	20488669	19722701;	;reaxys	3910926
chebi:34122				1-Palmitoyl-2-(5-keto-8-oxo-6-octenoyl)-sn-glycero-3-phosphatidylcholine		C32H58NO10P	CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(=O)\\C=C\\C=O	1-Palmitoyl-2-(5-keto-8-oxo-6-octenoyl)-sn-glycero-3-phosphatidylcholine	VZSPQCMFLSGTPO-XUTLUUPISA-N	647.779	InChI=1S/C32H58NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h19,21,25,30H,5-18,20,22-24,26-28H2,1-4H3/b21-19+		chebi:57643		kegg	C13902;	;formula	C32H58NO10P
chebi:79106				icas#19		(2E,11R)-11-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}dodec-2-enoic acid	CQSBSCBIGYDANS-OQGVURBQSA-N	InChI=1S/C27H37NO7/c1-18(12-8-6-4-3-5-7-9-15-25(30)31)33-27-23(29)16-24(19(2)34-27)35-26(32)21-17-28-22-14-11-10-13-20(21)22/h9-11,13-15,17-19,23-24,27-29H,3-8,12,16H2,1-2H3,(H,30,31)/b15-9+/t18-,19+,23-,24-,27-/m1/s1	C27H37NO7	487.58520	C[C@H](CCCCCCC\\C=C\\C(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12	11R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-dodecenoic acid		chebi:79020	chebi:79024		cas	1355683-08-7;	;smid	icas%2319%0D;	;reaxys	22233492;	;formula	C27H37NO7;	;pmid	22239548
chebi:95233				N-[4-[1-(1-oxopropyl)-2,3-dihydroindol-5-yl]-2-thiazolyl]-2-furancarboxamide		InChI=1S/C19H17N3O3S/c1-2-17(23)22-8-7-13-10-12(5-6-15(13)22)14-11-26-19(20-14)21-18(24)16-4-3-9-25-16/h3-6,9-11H,2,7-8H2,1H3,(H,20,21,24)	367.423	BPPUUWBBFKGZJS-UHFFFAOYSA-N	C19H17N3O3S	CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4				lincs	LSM-6542;	;formula	C19H17N3O3S
chebi:123662				1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C29H35Cl2N5O5	604.526	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	WFBFGDCPYFNMAV-KRXBEKAOSA-N	InChI=1S/C29H35Cl2N5O5/c1-16-12-36(17(2)15-37)28(38)22-11-21(32-29(39)33-27-18(3)34-41-19(27)4)7-9-25(22)40-26(16)14-35(5)13-20-6-8-23(30)24(31)10-20/h6-11,16-17,26,37H,12-15H2,1-5H3,(H2,32,33,39)/t16-,17+,26-/m1/s1		chebi:23697		lincs	LSM-35104;	;formula	C29H35Cl2N5O5
chebi:68708				7,8-dihydroxy-3-methyl-10-oxo-10H-chromeno[3,2-c]pyridine-9-carboxylic acid		7,8-dihydroxy-3-methyl-10-oxo-10H-chromeno[3,2-c]pyridine-9-carboxylic acid	JQSDDXAUCUZICT-UHFFFAOYSA-N	287.22440	C14H9NO6	SB236049	InChI=1S/C14H9NO6/c1-5-2-8-6(4-15-5)12(17)10-9(21-8)3-7(16)13(18)11(10)14(19)20/h2-4,16,18H,1H3,(H,19,20)	Cc1cc2oc3cc(O)c(O)c(C(O)=O)c3c(=O)c2cn1		chebi:3992	chebi:25384		chemspider	8036394;	;pmid	12019104;	;formula	C14H9NO6;	;reaxys	9576391
chebi:86351				5-iododeoxycytidine triphosphate		5-iodo-2'-deoxycytidine-5'-triphosphate	2'-deoxy-5-iodocytidine 5'-(tetrahydrogen triphosphate)	OOMLBPVHGFQCCL-RRKCRQDMSA-N	C9H15IN3O13P3	InChI=1S/C9H15IN3O13P3/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,14H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/t5-,6+,7+/m0/s1	593.05350	5-Iodocytosine deoxyribonucleoside triphosphate	Nc1nc(=O)n(cc1I)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1	5-iododeoxycytidine-5'-triphosphate	IdCTP	5-iodo-dCTP				cas	31747-59-8;	;metacyc	CPD0-1344;	;reaxys	735239;	;formula	C9H15IN3O13P3;	;pmid	7041118
chebi:110734				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C26H35N5O5/c1-6-7-24(32)29-19-8-9-22-20(12-19)25(33)30(4)15-23(35-5)17(2)14-31(18(3)16-36-22)26(34)21-13-27-10-11-28-21/h8-13,17-18,23H,6-7,14-16H2,1-5H3,(H,29,32)/t17-,18-,23+/m0/s1	497.588	BHMAENWMFITTIK-IUKKYPGJSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C	C26H35N5O5		chebi:24995		lincs	LSM-22178;	;formula	C26H35N5O5
chebi:55549				dalpatein		COc1cc2c(cc1O)occ(-c1cc3OCOc3cc1OC)c2=O	InChI=1S/C18H14O7/c1-21-13-6-17-16(24-8-25-17)3-9(13)11-7-23-14-5-12(19)15(22-2)4-10(14)18(11)20/h3-7,19H,8H2,1-2H3	GYUPEJCNVAKZSU-UHFFFAOYSA-N	C18H14O7	7-hydroxy-6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4H-chromen-4-one	342.29960		chebi:38756	chebi:55465		beilstein	1440356;	;metacyc	CPD-9710;	;reaxys	1440356;	;formula	C18H14O7;	;lipid_maps_instance	LMPK12050124
chebi:98588				1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S,3S)-3-methoxy-2-methyl-4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butyl]-3-[4-(trifluoromethyl)phenyl]urea		535.582	C22H32F3N5O5S	DUWNSMSZAPHBFZ-FRQCXROJSA-N	InChI=1S/C22H32F3N5O5S/c1-15(19(35-5)11-29(4)36(33,34)20-12-28(3)14-26-20)10-30(16(2)13-31)21(32)27-18-8-6-17(7-9-18)22(23,24)25/h6-9,12,14-16,19,31H,10-11,13H2,1-5H3,(H,27,32)/t15-,16+,19+/m0/s1	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@@H](CN(C)S(=O)(=O)C2=CN(C=N2)C)OC				lincs	LSM-9967;	;formula	C22H32F3N5O5S
chebi:52896				rhodamine B(1+)		N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium	rhodamine B cation	443.55730	CCN(CC)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC	CVAVMIODJQHEEH-UHFFFAOYSA-O	C28H31N2O3	InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1				formula	C28H31N2O3
chebi:73687				L-threonylcarbamoyladenylate		TC-AMP	N-(adenyloxycarbonyl)-L-threnine	GHLUPQUHEIJRCU-DWVDDHQFSA-N	C15H21N6O11P	492.33460	L-threonylcarbamoyl-AMP	C[C@@H](O)[C@H](NC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O	InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)20-15(27)32-33(28,29)30-2-6-9(23)10(24)13(31-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,13,22-24H,2H2,1H3,(H,20,27)(H,25,26)(H,28,29)(H2,16,17,18)/t5-,6-,7+,9-,10-,13-/m1/s1		chebi:37021		pmid	23072323;	;formula	C15H21N6O11P
chebi:61110				alpha-D-Glcp-(1->3)-beta-D-Glcp		alpha-D-glucosyl-(1->3)-beta-D-glucose	C12H22O11	QIGJYVCQYDKYDW-TZFDJWQMSA-N	3-O-alpha-D-glucosyl-beta-D-glucose	alpha-D-Glc-(1->3)-beta-D-Glc	alpha-D-glucopyranosyl-(1->3)-beta-D-glucopyranose	342.29650	3-O-alpha-D-glucopyranosyl-beta-D-glucopyranose	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11-,12-/m1/s1	OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O		chebi:18411		pmid	19856369;	;formula	C12H22O11
chebi:59477				chloroxine		5,7-dichloroxine	5,7-dichloro-8-oxyquinoline	5,7-dichlor-8-hydroxychinolin	5,7-dichloro-8-quinolinol	C9H5Cl2NO	Oc1c(Cl)cc(Cl)c2cccnc12	CHQ	WDFKMLRRRCGAKS-UHFFFAOYSA-N	InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H	214.04800	5,7-dichloroquinolin-8-ol	5,7-dichlorooxine	5,7-dichloro-8-hydroxyquinoline				beilstein	153606;	;lincs	LSM-2371;	;kegg	D03472;	;formula	C9H5Cl2NO;	;cas	773-76-2;	;drugbank	DB01243
chebi:64561				lysophosphatidylcholine 18:0		LysoPC(18:0)	C26H54NO7P	PC 18:0_0.0	523.68320	LPC(18:0)	octadecanoyl-sn-glycero-3-phosphocholine	Lysophosphatidylcholine(18:0)	stearoyl--sn-glycero-3-phosphocholine	LPC 18:0	[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC		chebi:60479		pmid	19347970;	;formula	C26H54NO7P
chebi:57938				trans-3-hydroxy-L-proline zwitterion		131.12990	trans-3-hydroxy-L-proline	C5H9NO3	InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1	BJBUEDPLEOHJGE-IMJSIDKUSA-N	(2S,3S)-3-hydroxypyrrolidinium-2-carboxylate	O[C@H]1CC[NH2+][C@@H]1C([O-])=O				formula	C5H9NO3
chebi:72467				alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp		alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc	Neu5Gcalpha2-3Galbeta1-4Glcbeta	alpha-N-glycoloylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucose	InChI=1S/C23H39NO20/c25-2-7(30)12(32)18-11(24-10(31)5-28)6(29)1-23(43-18,22(38)39)44-19-13(33)8(3-26)41-21(16(19)36)42-17-9(4-27)40-20(37)15(35)14(17)34/h6-9,11-21,25-30,32-37H,1-5H2,(H,24,31)(H,38,39)/t6-,7+,8+,9+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20+,21-,23-/m0/s1	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)beta--D-glucopyranose	FGYWXADXUBZTCC-RRDLSPBXSA-N	649.55050	C23H39NO20		chebi:62273		pmid	19443021;	;formula	C23H39NO20
chebi:64826				2,5-dimethylbenzoate		2,5-dimethylbenzoate	XZRHNAFEYMSXRG-UHFFFAOYSA-M	2,5-dimethylbenzoate anion	Cc1ccc(C)c(c1)C([O-])=O	InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)/p-1	C9H9O2	149.16660		chebi:64813		reaxys	6390452;	;formula	C9H9O2
chebi:83442				1-(5-isoquinolinesulfonyl)-2-methylpiperazine(2+)		C14H19N3O2S	CC1C[NH2+]CCN1S(=O)(=O)c1cccc2c[nH+]ccc12	293.38300	5-[(2-methylpiperazin-4-ium-1-yl)sulfonyl]isoquinolinium	InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/p+2	BDVFVCGFMNCYPV-UHFFFAOYSA-P				formula	C14H19N3O2S
chebi:81227				cinnamtannin A2		QFLMUASKTWGRQE-JNIIMKSASA-N	1155.02460	O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	(1(2)R,1(3)R,1(4)R,2(2)R,2(3)R,2(4)R,3(2)R,3(3)R,3(4)S,4(2)R,4(3)R)-1(2),2(2),3(2),4(2)-tetrakis(3,4-dihydroxyphenyl)-1(3),1(4),2(3),2(4),3(3),3(4),4(3),4(4)-octahydro-1(2)H,2(2)H,3(2)H,4(2)2H-[1(4),2(8):2(4),3(8):3(4),4(8)-quater-1-benzopyran]-1(3),1(5),1(7),2(3),2(5),2(7),3(3),3(5),3(7),4(3),4(5),4(7)-dodecol	C60H50O24	InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-/m1/s1				kegg	C17625;	;hmdb	HMDB37661;	;reaxys	4780804;	;formula	C60H50O24;	;pmid	23563558
chebi:95832				LSM-7211		InChI=1S/C25H31FN4O4/c1-5-6-18-11-21-23(27-12-18)34-22(16(2)13-30(24(21)32)17(3)15-31)14-29(4)25(33)28-20-9-7-19(26)8-10-20/h5-12,16-17,22,31H,13-15H2,1-4H3,(H,28,33)/t16-,17+,22+/m1/s1	C25H31FN4O4	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)NC3=CC=C(C=C3)F)C)[C@@H](C)CO	DRXNQUOVPOKVMH-JLHGSKIFSA-N	470.537				lincs	LSM-7211;	;formula	C25H31FN4O4
chebi:100082				2-[(2R,4aS,12aR)-5-methyl-8-[[(4-methylanilino)-oxomethyl]amino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide		534.528	PPTVZYJXLGYDRY-CBQOVEMMSA-N	C26H29F3N4O5	InChI=1S/C26H29F3N4O5/c1-15-3-5-16(6-4-15)31-25(36)32-17-7-10-21-19(11-17)24(35)33(2)20-9-8-18(38-22(20)13-37-21)12-23(34)30-14-26(27,28)29/h3-7,10-11,18,20,22H,8-9,12-14H2,1-2H3,(H,30,34)(H2,31,32,36)/t18-,20+,22+/m1/s1	CC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@H](CC[C@@H](O4)CC(=O)NCC(F)(F)F)N(C3=O)C				lincs	LSM-11461;	;formula	C26H29F3N4O5
chebi:95750				4-[[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		VHCZRFPKNWPULV-TYPXCFOJSA-N	InChI=1S/C30H36N2O6S/c1-20-7-5-6-8-26(20)25-13-14-29-27(15-25)38-28(21(2)16-32(22(3)19-33)39(29,36)37)18-31(4)17-23-9-11-24(12-10-23)30(34)35/h5-15,21-22,28,33H,16-19H2,1-4H3,(H,34,35)/t21-,22+,28-/m0/s1	C30H36N2O6S	552.684	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO		chebi:22723		lincs	LSM-7129;	;formula	C30H36N2O6S
chebi:100672				LSM-12046		HISNYEFWMKAJQA-SMMRIJLZSA-N	CCC(=O)N1[C@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)F)[C@@H]1[C@@H]([C@H]2CO)C(=O)OC	InChI=1S/C22H23FN2O5/c1-3-18(27)25-17-10-24-16(20(25)19(15(17)11-26)22(29)30-2)9-8-14(21(24)28)12-4-6-13(23)7-5-12/h4-9,15,17,19-20,26H,3,10-11H2,1-2H3/t15-,17-,19+,20+/m0/s1	414.428	C22H23FN2O5				lincs	LSM-12046;	;formula	C22H23FN2O5
chebi:94583				(2R)-2-(6-methoxy-2-naphthalenyl)propanoic acid		InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m1/s1	CMWTZPSULFXXJA-SECBINFHSA-N	C[C@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O	230.260	C14H14O3				lincs	LSM-5472;	;formula	C14H14O3
chebi:115594				6-amino-3-(methoxymethyl)-4-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile		C16H16N4O3	InChI=1S/C16H16N4O3/c1-21-8-12-14-13(9-3-5-10(22-2)6-4-9)11(7-17)15(18)23-16(14)20-19-12/h3-6,13H,8,18H2,1-2H3,(H,19,20)	PRHUPQFGFQHUJY-UHFFFAOYSA-N	COCC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=C(C=C3)OC	312.324		chebi:51683		lincs	LSM-27051;	;formula	C16H16N4O3
chebi:50191				trideoxyhexose		trideoxyhexose	trideoxyhexoses		chebi:23628		formula	
chebi:127090				N-[[(4R,5R)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C27H35N3O5S	513.651	InChI=1S/C27H35N3O5S/c1-19-16-30(20(2)18-31)36(33,34)26-9-8-23(22-6-4-5-7-22)15-24(26)35-25(19)17-29(3)27(32)14-21-10-12-28-13-11-21/h6,8-13,15,19-20,25,31H,4-5,7,14,16-18H2,1-3H3/t19-,20-,25+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@H](C)CO	ZXOCSHLRVHMIRD-FHAGJXEFSA-N		chebi:35618		lincs	LSM-38653;	;formula	C27H35N3O5S
chebi:132264				5,10-dihydrophenazine-1,6-dicarboxylic acid		NIZJSPFBUVJPIU-UHFFFAOYSA-N	270.241	InChI=1S/C14H10N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6,15-16H,(H,17,18)(H,19,20)	5,10-dihydrophenazine-1,6-dicarboxylic acid	C14H10N2O4	C1=CC=C(C2=C1NC=3C(=CC=CC3N2)C(=O)O)C(=O)O		chebi:36164		metacyc	CPD-12988;	;formula	C14H10N2O4
chebi:7030				Musca-aurin VII		348.311	N[C@@H](CC1=C/[N+](=C\\C=C2C[C@H](NC(=C/2)C(O)=O)C(O)=O)/C=N1)C([O-])=O	C15H16N4O6	Musca-aurin VII	InChI=1S/C15H16N4O6/c16-10(13(20)21)5-9-6-19(7-17-9)2-1-8-3-11(14(22)23)18-12(4-8)15(24)25/h1-3,6-7,10,12H,4-5,16H2,(H3,20,21,22,23,24,25)/t10-,12-/m0/s1	OROLDOQHKPWCGQ-JQWIXIFHSA-N		chebi:83925		cas	81943-08-0;	;kegg	C08562;	;knapsack	C00001601;	;formula	C15H16N4O6
chebi:57349				3-oxopalmitoyl-CoA(4-)		CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/t26-,30-,31-,32+,36-/m1/s1	C37H60N7O18P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}	NQMPLXPCRJOSHL-BBECNAHFSA-J	1015.89500	3-oxohexadecanoyl-CoA		chebi:84948	chebi:57347		formula	C37H60N7O18P3S
chebi:52717		chebi:41143		bortezomib		Velcade	384.23700	GXJABQQUPOEUTA-RDJZCZTQSA-N	PS-341	N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE	InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1	N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-N(alpha)-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide	CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O	bortezomib	PS 341	C19H25BN4O4	[(1R)-3-methyl-1-({(2S)-3-phenyl-2-[(pyrazin-2-ylcarbonyl)amino]propanoyl}amino)butyl]boronic acid		chebi:22475		wikipedia	Bortezomib;	;lincs	LSM-6281;	;kegg	D03150;	;pdbechem	BO2;	;formula	384.23700	C19H25BN4O4;	;cas	179324-69-7;	;drugbank	DB00188;	;pmid	21865767	18980173	18484921	21504411;	;reaxys	8723817
chebi:76923				cyclanoline		(S)-cis-N-methylscoulerine	InChI=1S/C20H23NO4/c1-21-7-6-13-9-19(25-3)17(22)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1	COc1ccc2C[C@H]3c4cc(O)c(OC)cc4CC[N@@+]3(C)Cc2c1O	342.40830	Cissamine	C20H24NO4	(7S,13aS)-2,9-dihydroxy-3,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinolinium	(S,S)-N-methylscoulerine	LKLWVKCEYSPQHL-KKSFZXQISA-O		chebi:35267		wikipedia	Cyclanoline;	;formula	C20H24NO4;	;cas	18556-27-9;	;patent	CN1500486;	;pmid	16640839	10726860	19624470	15802807	14236247;	;reaxys	1555524
chebi:95510				N-[[(2R,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)(C)O)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO	447.526	C23H33N3O6	KFBFJFZZVCOITQ-FCEWJHQRSA-N	InChI=1S/C23H33N3O6/c1-15-11-26(16(2)13-27)22(29)18-9-17(7-8-23(3,4)30)10-24-21(18)32-19(15)12-25(5)20(28)14-31-6/h9-10,15-16,19,27,30H,11-14H2,1-6H3/t15-,16+,19-/m0/s1		chebi:35618		lincs	LSM-6889;	;formula	C23H33N3O6
chebi:49989				xenon(.1+)		Xe(.+)	Xe	PBOIVMQJBOLCJX-UHFFFAOYSA-N	131.29000	[Xe+]	InChI=1S/Xe/q+1	xenon cation	xenon(.1+)		chebi:49985		cas	24203-25-6;	;formula	Xe
chebi:39459				isopilocarpine		rel-(3R,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one	C11H16N2O2		chebi:39460		beilstein	86192;	;formula	C11H16N2O2
chebi:63027				alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-O(CH2)2S(CH2)2CONH2		NC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	InChI=1S/C23H41NO17S/c24-11(28)1-3-42-4-2-36-21-17(34)14(31)19(9(6-26)38-21)41-23-18(35)15(32)20(10(7-27)39-23)40-22-16(33)13(30)12(29)8(5-25)37-22/h8-10,12-23,25-27,29-35H,1-7H2,(H2,24,28)/t8-,9-,10-,12+,13+,14-,15-,16-,17-,18-,19-,20+,21-,22-,23+/m1/s1	KHHYUHQLAAECGW-FNLMEIKASA-N	alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-O(CH2)2S(CH2)2CONH2	C23H41NO17S	3-[(2-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}ethyl)sulfanyl]propanamide	635.63300		chebi:22327	chebi:29347		pmid	2456994;	;formula	C23H41NO17S
chebi:47864				hypofluorous acid		36.00574	InChI=1S/FHO/c1-2/h2H	HOF	FOH	FHO	fluoridohydridooxygen	hypofluorous acid	[H]OF	AQYSYJUIMQTRMV-UHFFFAOYSA-N	fluoranol				cas	14034-79-8;	;gmelin	539;	;formula	FHO
chebi:114504				[4-(4-hydroxyphenyl)phenyl]-phenylmethanone		IURCXIQRULDEEY-UHFFFAOYSA-N	C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)O	InChI=1S/C19H14O2/c20-18-12-10-15(11-13-18)14-6-8-17(9-7-14)19(21)16-4-2-1-3-5-16/h1-13,20H	274.314	C19H14O2		chebi:22726		lincs	LSM-25965;	;formula	C19H14O2
chebi:57465		chebi:18617		(9Z,13S)-12,13-epoxyoctadeca-9,11-dienoate		InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/p-1/b11-8-,17-14-/t16-/m0/s1	(9Z,13S)-12,13-epoxyoctadeca-9,11-dienoate anion	ZFVKKBAQVWQQHP-ALADIWIOSA-M	(9Z)-11-[(3S)-3-pentyloxiran-2-ylidene]undec-9-enoate	CCCCC[C@@H]1O\\C1=C/C=C\\CCCCCCCC([O-])=O	293.42110	C18H29O3	(9Z,13S)-12,13-epoxyoctadeca-9,11-dienoate(1-)		chebi:76567	chebi:57560		formula	C18H29O3
chebi:37630				alpha-L-glucose		OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	WQZGKKKJIJFFOK-MDMQIMBFSA-N	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m0/s1	180.15588	alpha-L-glucopyranose	C6H12O6		chebi:37627		beilstein	1907372;	;reaxys	1907372;	;formula	C6H12O6
chebi:28113		chebi:1303	chebi:19807		24,25-dihydrolanosterol		Lanostenol	lanost-8-en-3beta-ol	428.73328	MBZYKEVPFYHDOH-BQNIITSRSA-N	[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCCC(C)C	C30H52O	24,25-Dihydrolanosterol	InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1	24,25-dihydrolanosterol		chebi:35348		beilstein	2224904;	;kegg	C05109;	;hmdb	HMDB06839;	;formula	C30H52O;	;lipid_maps_instance	LMST01010087;	;cas	79-62-9;	;reaxys	2224904;	;pmid	898228;	;knapsack	C00023781;	;metacyc	CPD-8606
chebi:60938				glucuronoxylan		glucuronoxylans		chebi:37166		
chebi:60721				all-trans-decaprenyl diphosphate(3-)		InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+	(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl diphosphate	all-trans-decaprenyl diphosphate	C50H81O7P2	FSCYHDCTHRVSKN-CMVHWAPMSA-K	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O	856.12310		chebi:58914		formula	C50H81O7P2
chebi:36010				cis-pinosylvin		C14H12O2	InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6-	Oc1cc(O)cc(c1)\\C=C/c1ccccc1	5-[(Z)-2-phenylvinyl]benzene-1,3-diol	212.24388	5-[(1Z)-2-phenylethenyl]benzene-1,3-diol	YCVPRTHEGLPYPB-SREVYHEPSA-N		chebi:36011		beilstein	5254910;	;formula	C14H12O2
chebi:66497				Ys-II		MMTWXUQMLQGAPC-KQRWKONWSA-N	740.91770	smilagenin 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-galactopyranoside	C39H64O13	(3beta,5beta,25R)-spirostan-3-yl 2-O-beta-D-glucopyranosyl-beta-D-galactopyranoside	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@]1([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19+,20-,21+,22-,23+,24+,25+,26-,27-,28+,29-,30+,31+,32+,33-,34-,35+,36-,37+,38+,39-/m1/s1				chemspider	8804178;	;reaxys	7004187;	;formula	C39H64O13;	;pmid	17675194
chebi:29425				nitridosulfidocarbon(.)		CNS	58.08344	nitridosulfidocarbon(.)	[S]C#N	(SCN)(.)	SCN(.)	InChI=1S/CNS/c2-1-3	NYAZXHASVIWIRJ-UHFFFAOYSA-N	cyanosulfanyl	thiocyanato radical				beilstein	1847730;	;cas	15941-77-2;	;gmelin	25174;	;formula	CNS
chebi:61592				[alpha-D-Man-(1->2)-6-O-(2-aminoethylphosphono)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol		(alpha-D-mannopyranosyl)-(1->2)-[6-O-(2-aminoethylphosphono)-(alpha-D-mannopyranosyl)]-(1->2)-(alpha-D-mannopyranosyl)-(1->6)-(alpha-D-mannopyranosyl)-(1->4)-(2-amino-2-deoxyalpha-D-glucopyranosyl)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol	NCCOP(O)(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](N)[C@H](O[C@@H]3CO)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP(O)(=O)OCCCCCCS)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	[alpha-D-mannosyl-(1->2)-6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-manoosyl-(1->4)-alpha-D-glucosaminyl-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol	[alpha-D-Manp-(1->2)-6-O-(2-aminoethylphosphono)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol	WFXMGSYBMJTKFR-JIGDVKPJSA-N	C44H82N2O36P2S	1309.12600	InChI=1S/C44H82N2O36P2S/c45-5-7-71-83(65,66)72-13-18-23(53)30(60)39(80-41-33(63)25(55)20(50)14(9-47)73-41)44(77-18)81-38-29(59)21(51)15(10-48)74-43(38)69-12-17-22(52)26(56)34(64)42(76-17)78-35-16(11-49)75-40(19(46)24(35)54)79-36-31(61)27(57)28(58)32(62)37(36)82-84(67,68)70-6-3-1-2-4-8-85/h14-44,47-64,85H,1-13,45-46H2,(H,65,66)(H,67,68)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-/m1/s1	6-sulfanylhexyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[alpha-D-mannopyranosyl-(1->2)-6-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl]oxy}cyclohexyl hydrogen phosphate				pmid	15729674	20471845;	;formula	C44H82N2O36P2S;	;reaxys	9895248
chebi:84466				1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine(1-)		1-octadecanoyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphoserine(1-)	787.03580	(2S,8R)-2-azaniumyl-8-{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}-5-oxido-5,11-dioxo-4,6,10-trioxa-5lambda(5)-phosphaoctacosan-1-oate	C42H77NO10P	InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38-39H,3-11,13,15-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b14-12-,20-18-/t38-,39+/m1/s1	AGTPCXBHIGMTEU-NREGDSCDSA-M	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine		chebi:72066		formula	C42H77NO10P
chebi:65037				miltiradiene		BGVUIJDZTQIJIO-AZUAARDMSA-N	272.46810	C20H32	abieta-8,12-diene	[H][C@@]12CCC3=C(CC=C(C3)C(C)C)[C@@]1(C)CCCC2(C)C	InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,14,18H,6,8-13H2,1-5H3/t18-,20+/m0/s1	miltiradiene		chebi:50072		pmid	22027823	22566191	22280121	19905026;	;formula	C20H32;	;reaxys	19950804
chebi:101313				4-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]benzenesulfonamide		486.580	ZTKNNPSVJPUDLJ-TYPHKJRUSA-N	C21H27FN2O6S2	C1C[C@H]([C@@H](O[C@@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	InChI=1S/C21H27FN2O6S2/c22-17-6-9-19(10-7-17)32(28,29)24-20-11-8-18(30-21(20)14-25)12-13-23-31(26,27)15-16-4-2-1-3-5-16/h1-7,9-10,18,20-21,23-25H,8,11-15H2/t18-,20+,21-/m0/s1				lincs	LSM-12679;	;formula	C21H27FN2O6S2
chebi:58196				(3R)-3-hydroxy-L-aspartate(1-)		C4H6NO5	(2S,3R)-2-azaniumyl-3-hydroxybutanedioate	[NH3+][C@@H]([C@@H](O)C([O-])=O)C([O-])=O	InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m0/s1	(3R)-3-hydroxy-L-aspartate anion	YYLQUHNPNCGKJQ-NHYDCYSISA-M	(3R)-3-hydroxy-L-aspartate	148.09410		chebi:59814	chebi:35693		metacyc	CPD-655;	;formula	C4H6NO5
chebi:24810				indol-3-yl carboxylic acid		indol-3-yl carboxylic acids		chebi:46867		formula	
chebi:77975				(2S,3S)-versiconal hemiacetal acetate(1-)		C20H15O9	InChI=1S/C20H16O9/c1-7(21)28-3-2-9-15-13(29-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3/p-1/t9-,20-/m0/s1	DYJNRRXQVSJBAA-LXGOIASLSA-M	(2S-3S)-3-(2-acetoxyethyl)-2,4,6-trihydroxy-5,10-dioxo-2,3,5,10-tetrahydroanthra[2,3-b]furan-8-olate	CC(=O)OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c12	(2S,3S)-versiconal hemiacetal acetate	399.32820				formula	C20H15O9
chebi:130834				N-[[(2R,3R,4S)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-methoxyacetamide		InChI=1S/C21H24N2O4/c1-27-14-19(25)22-12-17-20(15-8-4-2-5-9-15)18(13-24)23(17)21(26)16-10-6-3-7-11-16/h2-11,17-18,20,24H,12-14H2,1H3,(H,22,25)/t17-,18+,20+/m0/s1	COCC(=O)NC[C@H]1[C@H]([C@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3	C21H24N2O4	HYTBDRSJFLLOBU-NLWGTHIKSA-N	368.427				lincs	LSM-42383;	;formula	C21H24N2O4
chebi:93709				N-(3-acetylphenyl)-2-[(7-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]acetamide		420.486	CC1=CC2=C(C=CC(=C2)OC)N3C1=NN=C3SCC(=O)NC4=CC=CC(=C4)C(=O)C	InChI=1S/C22H20N4O3S/c1-13-9-16-11-18(29-3)7-8-19(16)26-21(13)24-25-22(26)30-12-20(28)23-17-6-4-5-15(10-17)14(2)27/h4-11H,12H2,1-3H3,(H,23,28)	C22H20N4O3S	YDQTWBQMVSTLRU-UHFFFAOYSA-N		chebi:76224		lincs	LSM-4197;	;formula	C22H20N4O3S
chebi:89827				Isopropyl propionate		C2H5C(O)OCH(CH3)2	C6H12O2	Iso-propyl N-propionate	InChI=1S/C6H12O2/c1-4-6(7)8-5(2)3/h5H,4H2,1-3H3	1-Methylethyl propanoate	Isopropyl propanoate	116.159	Propanoic acid, 1-methylethyl ester	Propionic acid, isopropyl ester	IJMWOMHMDSDKGK-UHFFFAOYSA-N	Isopropyl propionate [UN2409] [Flammable liquid]	Iso-propyl propanoate	O(C(CC)=O)C(C)C	Isopropyl ester of propanoic acid	FEMA 2959	propan-2-yl propanoate	Propionic acid isopropyl ester		chebi:33308		cas	637-78-5;	;hmdb	HMDB30056;	;pmid	23454028;	;formula	C6H12O2
chebi:57890				adenosine 5'-phosphoramidate(1-)		5'-O-(aminophosphinato)adenosine	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(N)([O-])=O)[C@@H](O)[C@H]1O	adenosine 5'-phosphoramidate	adenosine 5'-phosphoramidate anion	LDEMREUBLBGZBO-KQYNXXCUSA-M	345.22850	InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/p-1/t4-,6-,7-,10-/m1/s1	C10H14N6O6P				beilstein	4024873;	;formula	C10H14N6O6P
chebi:132406				chrysen-4-ol		InChI=1S/C18H12O/c19-17-7-3-5-13-9-10-15-14-6-2-1-4-12(14)8-11-16(15)18(13)17/h1-11,19H	CZCGRCFUEPALNV-UHFFFAOYSA-N	244.288	4-hydroxychrysene	4-chrysenol	C=1C=CC=C2C3=CC=C4C=CC=C(C4=C3C=CC21)O	chrysen-4-ol	C18H12O				cas	63019-40-9;	;pmid	3690507;	;formula	C18H12O;	;reaxys	3294466
chebi:65362				3-acetamino-6-isobutyl-2,5-dioxopiperazine		LYDWCUQSOZRMRD-KYVYOHOSSA-N	[H][C@]1(CC(N)=O)NC(=O)[C@]([H])(NC1=O)C(C)CC	2-[(2R,5R)-5-(butan-2-yl)-3,6-dioxopiperazin-2-yl]acetamide	227.26030	InChI=1S/C10H17N3O3/c1-3-5(2)8-10(16)12-6(4-7(11)14)9(15)13-8/h5-6,8H,3-4H2,1-2H3,(H2,11,14)(H,12,16)(H,13,15)/t5?,6-,8-/m1/s1	C10H17N3O3		chebi:65061		pmid	15863936;	;formula	C10H17N3O3
chebi:115568				1-(2,6-dimethylphenyl)-3-[[1-(4-methoxyphenyl)-3-pyrrolidinyl]methyl]thiourea		C21H27N3OS	ANXQJSVQYXQAAT-UHFFFAOYSA-N	InChI=1S/C21H27N3OS/c1-15-5-4-6-16(2)20(15)23-21(26)22-13-17-11-12-24(14-17)18-7-9-19(25-3)10-8-18/h4-10,17H,11-14H2,1-3H3,(H2,22,23,26)	CC1=C(C(=CC=C1)C)NC(=S)NCC2CCN(C2)C3=CC=C(C=C3)OC	369.525				lincs	LSM-27025;	;formula	C21H27N3OS
chebi:122813				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3CCOCC3)C)OC)C	NJXMLEPFNXRBQS-ZYLNGJIFSA-N	InChI=1S/C27H43N3O5/c1-6-7-26(31)28-22-8-9-23-24(14-22)35-18-20(3)30(16-21-10-12-34-13-11-21)15-19(2)25(33-5)17-29(4)27(23)32/h8-9,14,19-21,25H,6-7,10-13,15-18H2,1-5H3,(H,28,31)/t19-,20-,25+/m0/s1	C27H43N3O5	489.648		chebi:24995		lincs	LSM-34256;	;formula	C27H43N3O5
chebi:17845		chebi:803	chebi:19179	chebi:11346		1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol		1-[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxy-5-oxocyclohexyl]guanidine	1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol	Amidino-3-keto-scyllo-inosamine	1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol	NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O	219.19534	InChI=1S/C7H13N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-4,6,11-13,15H,(H4,8,9,10)/t1-,2-,3+,4+,6-/m0/s1	C7H13N3O5	MMPAYJAQJWVMJV-URDJKYRMSA-N				kegg	C04673;	;formula	C7H13N3O5
chebi:116251				10-(phenylmethyl)pyrimido[4,5-b]quinoline-2,4-dione		C1=CC=C(C=C1)CN2C3=CC=CC=C3C=C4C2=NC(=O)NC4=O	303.315	HXUDVRBCISXVSU-UHFFFAOYSA-N	InChI=1S/C18H13N3O2/c22-17-14-10-13-8-4-5-9-15(13)21(16(14)19-18(23)20-17)11-12-6-2-1-3-7-12/h1-10H,11H2,(H,20,22,23)	C18H13N3O2				lincs	LSM-27706;	;formula	C18H13N3O2
chebi:49073				beta-propiolactone		beta-Propiolactone	VEZXCJBBBCKRPI-UHFFFAOYSA-N	hydracrylic acid beta-lactone	betapron	propiolactone	beta-propionolactone	InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2	1,3-propiolactone	72.06266	beta-propanoic acid lactone	O=C1CCO1	3-propanolide	propiolactona	2-oxetanone	beta-propiolactone	3-hydroxypropionic acid beta-lactone	betaprone	beta-Propiolakton	propanolide	oxetan-2-one	C3H4O2	beta-lactone hydracrylic acid	propiolactonum		chebi:49074		cas	57-57-8;	;beilstein	1360;	;kegg	C19297	D05630;	;gmelin	141556;	;formula	C3H4O2
chebi:94106				N-[2-[(1-methyl-5-tetrazolyl)thio]ethyl]-3-phenyl-2-propen-1-amine		CN1C(=NN=N1)SCCNCC=CC2=CC=CC=C2	InChI=1S/C13H17N5S/c1-18-13(15-16-17-18)19-11-10-14-9-5-8-12-6-3-2-4-7-12/h2-8,14H,9-11H2,1H3	275.374	FCBGYDYUJWATKN-UHFFFAOYSA-N	C13H17N5S				lincs	LSM-4713;	;formula	C13H17N5S
chebi:50512				lidocaine hydrochloride		Alphacaine SP	Anestacon	Alphacaine N	Lidocaine hydrochloride anhydrous	Lidocaton	Lidopen	IYBQHJMYDGVZRY-UHFFFAOYSA-N	alpha-Diethylamino-2,6-acetoxylidine hydrochloride	[Cl-].CC[NH+](CC)CC(=O)Nc1c(C)cccc1C	N-(2,6-dimethylphenyl)-N(2),N(2)-diethylglycinamide hydrochloride	Esracaine	2-Diethylamino-2',6'-acetoxylidide hydrochloride	omega-Diethylamino-2,6-dimethylacetanilide hydrochloride	C14H22N2O.HCl	C14H23ClN2O	270.79800	InChI=1S/C14H22N2O.ClH/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;/h7-9H,5-6,10H2,1-4H3,(H,15,17);1H				beilstein	3917968;	;drugbank	DB00281;	;kegg	D02086;	;formula	C14H23ClN2O	C14H22N2O.HCl;	;cas	73-78-9
chebi:67101				pentaerythritol propoxylate (5/4 PO/OH)		C5H12O4.(C3H6O)n		chebi:46792		formula	C5H12O4.(C3H6O)n
chebi:118334				1-[(2R,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-3-(4-fluorophenyl)urea		311.352	InChI=1S/C15H22FN3O3/c16-10-1-3-11(4-2-10)18-15(21)19-13-6-5-12(7-8-17)22-14(13)9-20/h1-4,12-14,20H,5-9,17H2,(H2,18,19,21)/t12-,13+,14+/m1/s1	C15H22FN3O3	C1C[C@@H]([C@@H](O[C@H]1CCN)CO)NC(=O)NC2=CC=C(C=C2)F	PNFPPQXPTKVRON-RDBSUJKOSA-N				lincs	LSM-29783;	;formula	C15H22FN3O3
chebi:115531				6-[(2,5-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7-triazolo[4,5-d]pyrimidinone		349.362	NTECUVJCPIVLNR-UHFFFAOYSA-N	C19H16FN5O	CC1=CC(=C(C=C1)C)CN2C=NC3=C(C2=O)N=NN3C4=CC=C(C=C4)F	InChI=1S/C19H16FN5O/c1-12-3-4-13(2)14(9-12)10-24-11-21-18-17(19(24)26)22-23-25(18)16-7-5-15(20)6-8-16/h3-9,11H,10H2,1-2H3				lincs	LSM-26988;	;formula	C19H16FN5O
chebi:28044		chebi:25984	chebi:8089		phenylalanine		Phenylalanin	F	COLNVLDHVKWLRT-UHFFFAOYSA-N	165.18918	Phenylalanine	C9H11NO2	phenylalanine	DL-Phenylalanine	2-amino-3-phenylpropanoic acid	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)	fenilalanina	NC(Cc1ccccc1)C(O)=O	PHE	alpha-Amino-beta-phenylpropionic acid		chebi:33856	chebi:33704		wikipedia	Phenylalanine;	;beilstein	1910407;	;kegg	C02057;	;formula	C9H11NO2;	;gmelin	50836;	;cas	150-30-1;	;pmid	17439666	22264337;	;reaxys	1910407
chebi:16441		chebi:14512	chebi:6470	chebi:25043		linamarin		2-(beta-D-glucopyranosyloxy)-2-methylpropanenitrile	QLTCHMYAEJEXBT-ZEBDFXRSSA-N	Phaseolunatin	InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1	1-cyano-1-methylethyl beta-D-glucoside	CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N	C10H17NO6	linamarin	247.24512	Linamarin		chebi:22798		cas	554-35-8;	;kegg	C01594;	;knapsack	C00001446;	;formula	C10H17NO6
chebi:121654				2-chloro-4,6-diphenyl-5-pyrimidinamine		C1=CC=C(C=C1)C2=C(C(=NC(=N2)Cl)C3=CC=CC=C3)N	C16H12ClN3	SLOSQZWEGNDMAF-UHFFFAOYSA-N	InChI=1S/C16H12ClN3/c17-16-19-14(11-7-3-1-4-8-11)13(18)15(20-16)12-9-5-2-6-10-12/h1-10H,18H2	281.740				lincs	LSM-33097;	;formula	C16H12ClN3
chebi:106579				(5S,6S,9R)-14-(benzenesulfonamido)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	VGEAOMRMXWKHAS-WZOHSFFVSA-N	546.681	C27H38N4O6S	InChI=1S/C27H38N4O6S/c1-18(2)28-27(33)31-15-19(3)25(36-6)16-30(5)26(32)23-13-12-21(14-24(23)37-17-20(31)4)29-38(34,35)22-10-8-7-9-11-22/h7-14,18-20,25,29H,15-17H2,1-6H3,(H,28,33)/t19-,20+,25+/m0/s1		chebi:24995		lincs	LSM-17937;	;formula	C27H38N4O6S
chebi:103431				N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C30H45N3O7S	IVNRRFOIDKKMKL-VCTIXIOLSA-N	InChI=1S/C30H45N3O7S/c1-21-18-33(22(2)20-34)30(35)27-17-24(31-41(36,37)26-13-11-25(38-6)12-14-26)10-15-28(27)40-23(3)9-7-8-16-39-29(21)19-32(4)5/h10-15,17,21-23,29,31,34H,7-9,16,18-20H2,1-6H3/t21-,22-,23-,29-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C	591.761		chebi:24995		lincs	LSM-14775;	;formula	C30H45N3O7S
chebi:77354				novamethymycin(1+)		HYJMTIGQCJGKFQ-CGNAQTDSSA-O	C25H44NO8	(3R,4S,5S,7R,9E,11R,12S)-11-hydroxy-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranoside	InChI=1S/C25H43NO8/c1-13-11-14(2)21(33-24-20(29)18(26(7)8)12-15(3)32-24)16(4)23(30)34-22(17(5)27)25(6,31)10-9-19(13)28/h9-10,13-18,20-22,24,27,29,31H,11-12H2,1-8H3/p+1/b10-9+/t13-,14+,15-,16-,17-,18+,20-,21+,22-,24+,25+/m1/s1	novamethymycin	C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@]1(C)O	486.61820				pmid	11720530;	;formula	C25H44NO8;	;metacyc	CPD-15998
chebi:122455				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		InChI=1S/C21H28N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,10-11,14,16-19,24H,5,8-9,12-13H2,1H3,(H,22,25)(H,23,26)/t14-,17+,18+,19+/m1/s1	DRBUEWBLJCFPHK-FCLVOEFKSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3CCC3	372.459	C21H28N2O4				lincs	LSM-33898;	;formula	C21H28N2O4
chebi:91323				laureth-5		Polyoxyethylene (5) lauryl ether	LAPRIVJANDLWOK-UHFFFAOYSA-N	C12E5	CCCCCCCCCCCCOCCOCCOCCOCCOCCO	Polyethylene glycol (5) lauryl ether	Pentaoxyethylene monododecyl ether	3,6,9,12,15-pentaoxaheptacosan-1-ol	Pentaethylene glycol lauryl ether	C22H46O6	Pentaethylene glycol monododecyl ether	PEG-5 Lauryl ether	406.598	InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3		chebi:15734	chebi:39631	chebi:46792		wikipedia	Pentaethylene_glycol_monododecyl_ether;	;cas	3055-95-6;	;pmid	12755586	26381055	26717264	23574254	24568715	24372090	26335845	24156286	25682837;	;formula	C22H46O6;	;reaxys	1797921
chebi:27292				vinyl carbamate		InChI=1S/C3H5NO2/c1-2-6-3(4)5/h2H,1H2,(H2,4,5)	87.07734	LVLANIHJQRZTPY-UHFFFAOYSA-N	C3H5NO2	vinyl carbamate	ethenyl carbamate	carbamic acid, vinyl ester	NC(=O)OC=C		chebi:23003		cas	15805-73-9;	;beilstein	1921122;	;formula	C3H5NO2
chebi:79918				3beta-Hydroxy-5alpha-pregnan-20-one acetate		GFHOQCXDABGYAL-POBGKJHXSA-N	C23H36O3	InChI=1S/C23H36O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h16-21H,5-13H2,1-4H3/t16-,17-,18-,19+,20-,21-,22-,23+/m0/s1	3beta-Acetoxy-5alpha-pregnan-20-one	360.53010	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@H]23)C1				kegg	C15417;	;formula	C23H36O3
chebi:110897				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C29H43N3O7S	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC	MPJVZFHLUPPQBG-QBMQIYCRSA-N	InChI=1S/C29H43N3O7S/c1-20-18-32(21(2)19-33)29(34)26-16-23(31-40(35,36)25-12-10-24(37-5)11-13-25)9-14-27(26)39-22(3)8-6-7-15-38-28(20)17-30-4/h9-14,16,20-22,28,30-31,33H,6-8,15,17-19H2,1-5H3/t20-,21+,22-,28-/m0/s1	577.735		chebi:24995		lincs	LSM-22341;	;formula	C29H43N3O7S
chebi:109643				N'-[2-(1-naphthalenyloxy)-1-oxoethyl]-2-oxolanecarbohydrazide		C17H18N2O4	314.336	YNLGEOOSIKTHMM-UHFFFAOYSA-N	InChI=1S/C17H18N2O4/c20-16(18-19-17(21)15-9-4-10-22-15)11-23-14-8-3-6-12-5-1-2-7-13(12)14/h1-3,5-8,15H,4,9-11H2,(H,18,20)(H,19,21)	C1CC(OC1)C(=O)NNC(=O)COC2=CC=CC3=CC=CC=C32				lincs	LSM-21071;	;formula	C17H18N2O4
chebi:16435		chebi:13466	chebi:9818	chebi:22110	chebi:13467		UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine		BEGZZYPUNCJHKP-YBNLJDIKSA-N	uridine 5'-{3-[2-acetamido-3-O-(1-carboxyethenyl)-2-deoxy-D-glucopyranosyl] dihydrogen diphosphate}	UDP-N-acetylglucosamine enol-pyruvic acid	677.40060	InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t9-,10-,12-,13-,14-,15-,16-,17-,19?/m1/s1	CC(=O)N[C@H]1C(O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	C20H29N3O19P2		chebi:35262		formula	C20H29N3O19P2
chebi:89817				DG(22:2(13Z,16Z)/16:1(9Z)/0:0)		Diacylglycerol(22:2n6/16:1n7)	Diacylglycerol	DG(22:2w6/16:1w7)	DAG(22:2/16:1)	(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropyl (13Z,16Z)-docosa-13,16-dienoate	Diglyceride	DG(22:2n6/16:1n7)	DAG(22:2n6/16:1n7)	DAG(22:2w6/16:1w7)	647.025	C41H74O5	DG(22:2/16:1)	C([C@@](COC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])O	ZWNSQXDCOSRUMS-VWMWQVQRSA-N	Diacylglycerol(38:3)	InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,39,42H,3-10,12,15,19-38H2,1-2H3/b13-11-,16-14-,18-17-/t39-/m0/s1	Diacylglycerol(22:2/16:1)	Diacylglycerol(22:2w6/16:1w7)	1-Docosadienoyl-2-palmitoleoyl-sn-glycerol	DAG(38:3)	DG(38:3)		chebi:18035		hmdb	HMDB07650;	;pmid	20671299;	;formula	C41H74O5
chebi:90175				alpha-Neup5Gc-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc		3,5-dideoxy-5-(2-hydroxyacetamido)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(CO)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O)O)O[C@H]4[C@@H]([C@H](C(O[C@@H]4CO)O)NC(C)=O)O	InChI=1S/C36H59N3O28/c1-10(45)37-19-12(47)4-36(34(59)60,67-30-23(52)15(6-41)62-32(26(30)55)63-27-17(8-43)61-31(56)21(25(27)54)38-11(2)46)66-29(19)24(53)16(7-42)64-35(33(57)58)3-13(48)20(39-18(50)9-44)28(65-35)22(51)14(49)5-40/h12-17,19-32,40-44,47-49,51-56H,3-9H2,1-2H3,(H,37,45)(H,38,46)(H,39,50)(H,57,58)(H,59,60)/t12-,13-,14+,15+,16+,17+,19+,20+,21+,22+,23-,24+,25+,26+,27+,28+,29+,30-,31?,32-,35+,36-/m0/s1	Neu5Gcalpha2-8Neu5Acalpha2-3Galbeta1-4GlcNAc	NCEJBOGAOAPYFV-NXQFGNLWSA-N	alpha-Neu5Gc-(2->8)-alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-D-GlcNAc	981.858	Neu5Gca2-8Neu5Aca2-3Galb1-4GlcNAc	alpha-N-glycoloylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine	3,5-dideoxy-5-(glycoloylamino)-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	C36H59N3O28	N-glycoloyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl--D-glucosamine				pmid	25568069;	;formula	C36H59N3O28
chebi:72319				cabozantinib malate		BMS907351	InChI=1S/C28H24FN3O5.C4H6O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18;5-2(4(8)9)1-3(6)7/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34);2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.0/s1	XL-184	cabozantinib L-malate	O[C@@H](CC(O)=O)C(O)=O.COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OC	N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (2S)-2-hydroxybutanedioate	635.59310	XL 184	XL184	Cabozantinib s-malate	cabozantinib (S)-malate	HFCFMRYTXDINDK-WNQIDUERSA-N	Cabometyx	Cometriq	BMS 907351	C32H30FN3O10				wikipedia	Cabozantinib;	;kegg	D10095;	;formula	C32H30FN3O10;	;cas	1140909-48-3;	;patent	WO2010083414	WO2012109510;	;reaxys	20538692;	;pmid	23319797
chebi:71054				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc		beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)18(39-22-17(34)16(33)13(30)8(3-25)37-22)10(5-27)38-21(11)40-19-12(24-7(2)29)20(35)36-9(4-26)14(19)31/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14+,15-,16+,17-,18-,19-,20+,21+,22+/m1/s1	Galb1-4GlcNAcb1-3GalNAca	OLSBYXSYTYMPRD-CLCYAJKZSA-N	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-alpha-D-GalNAc	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O	586.54090	C22H38N2O16	Galbeta1-4GlcNAcalpha1-3GalNAcbeta		chebi:71053		pmid	19443021	25568069;	;formula	C22H38N2O16
chebi:109971				LSM-21398		InChI=1S/C26H33N3O5/c1-5-6-19-9-21-25(27-11-19)34-24(17(2)12-29(26(21)31)18(3)15-30)14-28(4)13-20-7-8-22-23(10-20)33-16-32-22/h5-11,17-18,24,30H,12-16H2,1-4H3/t17-,18-,24+/m1/s1	RIYOKFYBASFFQM-GGUMNFRJSA-N	467.558	C26H33N3O5	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)CC3=CC4=C(C=C3)OCO4)C)[C@H](C)CO				lincs	LSM-21398;	;formula	C26H33N3O5
chebi:67859				pescaprein XXIX		1297.51700	C66H104O25	JHRFBVHYLIIXNN-HFMLOWEISA-N	InChI=1S/C66H104O25/c1-10-13-21-29-42-30-25-18-16-15-17-19-26-32-43(67)85-58-51(75)53(38(7)81-65(58)90-57-49(73)47(71)37(6)79-64(57)83-42)88-66-60(86-44(68)31-22-14-11-2)59(91-62-50(74)48(72)46(70)36(5)78-62)55(40(9)82-66)89-63-52(76)56(54(39(8)80-63)87-61(77)35(4)12-3)84-45(69)34-33-41-27-23-20-24-28-41/h20,23-24,27-28,33-40,42,46-60,62-66,70-76H,10-19,21-22,25-26,29-32H2,1-9H3/b34-33+/t35-,36-,37+,38-,39-,40-,42-,46-,47-,48+,49-,50+,51+,52+,53-,54-,55-,56-,57+,58+,59+,60+,62-,63-,64-,65-,66-/m0/s1	CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\\C=C\\c5ccccc5)[C@H]4O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(=O)CCCCC)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2O1		chebi:63944	chebi:87656	chebi:36087		reaxys	21523279;	;formula	C66H104O25;	;pmid	21338052
chebi:114954				sodium ferulate		NCTHNHPAQAVBEB-WGCWOXMQSA-M	216.166	C10H9NaO4	Monosodium 3-(4-hydroxy-3-methoxyphenyl)-2-propenoate	InChI=1S/C10H10O4.Na/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13;/h2-6,11H,1H3,(H,12,13);/q;+1/p-1/b5-3+;	Sodium 3-methoxy-4-hydroxycinnamate	[Na+].C(/C=C/C1=CC=C(C(=C1)OC)O)([O-])=O	3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid monosodium salt	Monosodium 4-hydroxy-3-methoxycinnamate	sodium (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate				cas	24276-84-4;	;wikipedia	Sodium_ferulate;	;reaxys	6622805;	;formula	C10H9NaO4;	;pmid	25120634	26279420	24489938	25724163	24336018	25901166	25174394	25538068	25667662	24940428	25561283	26121854	26184304	24441025	26521454	26016240
chebi:37248				3-hydroxypalmitic acid		272.42350	CBWALJHXHCJYTE-UHFFFAOYSA-N	CCCCCCCCCCCCCC(O)CC(O)=O	beta-hydroxypalmitic acid	3-hydroxyhexadecanoic acid	beta-hydroxyhexadecanoic acid	C16H32O3	InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)		chebi:15904	chebi:59845	chebi:72726		cas	2398-34-7;	;beilstein	1785129;	;formula	C16H32O3;	;lipid_maps_instance	LMFA01050188
chebi:36643				glycononaosylceramide				chebi:36520		formula	
chebi:95339				LSM-6706		InChI=1S/2C21H39N7O12/c2*1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h2*4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t2*5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+/m00/s1	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H]([C@@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O.C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H]([C@@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O	C42H78N14O24	WZNZNGWAURCKCZ-SNGKZNBCSA-N	1163.150				lincs	LSM-6706;	;formula	C42H78N14O24
chebi:101015				[(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(1-piperidinyl)methanone		FUQOGNZPPRJWQM-KSTXALNGSA-N	C32H39N3O4S	InChI=1S/C32H39N3O4S/c1-32(2,3)40(38)35-21-24-20-26(31(37)34-16-8-5-9-17-34)33-30(29(24)27(35)15-18-36)23-12-10-11-22(19-23)25-13-6-7-14-28(25)39-4/h6-7,10-14,19-20,27,36H,5,8-9,15-18,21H2,1-4H3/t27-,40-/m1/s1	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC=C4OC)C(=O)N5CCCCC5	561.737				lincs	LSM-12388;	;formula	C32H39N3O4S
chebi:58391				all-trans-nonaprenyl diphosphate(3-)		solanesyl diphosphate trianion	(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl diphosphate	all-trans-nonaprenyl diphosphate trianion	solanesyl diphosphate(3-)	solanesyl diphosphate	InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+	IVLBHBFTRNVIAP-MEGGAXOGSA-K	788.00610	all-trans-nonaprenyl diphosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O	C45H73O7P2		chebi:58914		formula	C45H73O7P2
chebi:96781				1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		526.553	InChI=1S/C24H33F3N6O4/c1-16-11-33(17(2)14-34)22(35)5-4-10-32-12-20(29-30-32)15-37-21(16)13-31(3)23(36)28-19-8-6-18(7-9-19)24(25,26)27/h6-9,12,16-17,21,34H,4-5,10-11,13-15H2,1-3H3,(H,28,36)/t16-,17+,21+/m0/s1	DVUZCPZOEGBIKA-CSODHUTKSA-N	C24H33F3N6O4	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-8160;	;formula	C24H33F3N6O4
chebi:71987				curamycin A		InChI=1S/C59H84Cl2O32/c1-20-34(45(73-12)36(61)37(66)35(20)60)52(69)85-40-21(2)78-32(14-28(40)64)83-41-23(4)88-57(15-29(41)65)92-49-24(5)79-33(16-56(49,9)93-57)84-46-39(68)53(80-22(3)42(46)72-11)86-43-30(17-71-10)82-55(47(74-13)38(43)67)87-54-48(81-27(8)63)44-31(18-75-54)90-59(91-44)51-50(76-19-77-51)58(70,25(6)62)26(7)89-59/h21-24,26,28-33,38-44,46-51,53-55,64-68,70H,14-19H2,1-13H3/t21-,22-,23-,24-,26-,28-,29-,30-,31+,32+,33+,38+,39-,40-,41-,42+,43-,44-,46-,47+,48-,49-,50-,51-,53+,54+,55+,56-,57-,58+,59-/m1/s1	C59H84Cl2O32	O-(1R)-4-C-acetyl-6-deoxy-2,3-O-methylene-D-galactopyranosylidene-(1-3-4)-2-O-acetyl-alpha-L-lyxopyranosyl O-2,6-dideoxy-4-O-(3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoyl)-beta-D-arabino-hexopyranosyl-(1-4)-O-2,6-dideoxy-D-arabino-hexopyranosylidene-(1-3-4)-O-2,6-dideoxy-3-C-methyl-beta-D-arabino-hexopyranosyl-(1-3)-O-6-deoxy-4-O-methyl-beta-D-galactopyranosyl-(1-4)-2,6-di-O-methyl-beta-D-mannopyranoside	VVIAOPGTVSECTI-QPNFVAJLSA-N	[H][C@]12CO[C@@H](O[C@@H]3O[C@H](COC)[C@@H](O[C@@H]4O[C@H](C)[C@H](OC)[C@H](O[C@H]5C[C@@]6(C)O[C@@]7(C[C@@H](O)[C@H](O[C@H]8C[C@@H](O)[C@H](OC(=O)c9c(C)c(Cl)c(O)c(Cl)c9OC)[C@@H](C)O8)[C@@H](C)O7)O[C@]6([H])[C@@H](C)O5)[C@H]4O)[C@H](O)[C@@H]3OC)[C@H](OC(C)=O)[C@]1([H])O[C@]1(O[C@H](C)[C@](O)([C@@H]3OCO[C@@H]13)C(C)=O)O2	UNII-09Q4B44I8C	(2R,3S,4R,6S)-6-{[(2R,3aR,4R,4'R,5'S,6S,6'R,7aR)-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-{[(2R,3aS,3a'R,6S,6'R,7R,7'S,7aR,7a'R)-7-acetoxy-7'-acetyl-7'-hydroxy-6'-methyloctahydro-4H-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-6-yl]oxy}-4-hydroxy-5-methoxy-2-(methoxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyltetrahydro-2H-pyran-4-yl]oxy}-4'-hydroxy-4,6',7a-trimethyloctahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-5'-yl]oxy}-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate	1376.18500		chebi:51867	chebi:47622	chebi:71989		cas	73240-30-9;	;pmid	14346980	8252527;	;formula	C59H84Cl2O32;	;reaxys	6495698
chebi:98295				LSM-9674		HISNYEFWMKAJQA-BEKAIBRUSA-N	CCC(=O)N1[C@@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)F)[C@H]1[C@H]([C@@H]2CO)C(=O)OC	414.428	C22H23FN2O5	InChI=1S/C22H23FN2O5/c1-3-18(27)25-17-10-24-16(20(25)19(15(17)11-26)22(29)30-2)9-8-14(21(24)28)12-4-6-13(23)7-5-12/h4-9,15,17,19-20,26H,3,10-11H2,1-2H3/t15-,17-,19+,20+/m1/s1				lincs	LSM-9674;	;formula	C22H23FN2O5
chebi:105005				6-(2,3-dihydroindol-1-ylmethyl)-3-phenylthiazolo[2,3-c][1,2,4]triazole		C19H16N4S	InChI=1S/C19H16N4S/c1-2-7-15(8-3-1)18-20-21-19-23(18)13-16(24-19)12-22-11-10-14-6-4-5-9-17(14)22/h1-9,13H,10-12H2	C1CN(C2=CC=CC=C21)CC3=CN4C(=NN=C4S3)C5=CC=CC=C5	CZEOVHGKEIYKCI-UHFFFAOYSA-N	332.424				lincs	LSM-16368;	;formula	C19H16N4S
chebi:111593				1-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-cyclohexylurea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	WHPNVWBFVYVCKA-RLCGNTSFSA-N	C31H42N4O6	InChI=1S/C31H42N4O6/c1-20-15-35(21(2)18-36)30(37)25-14-24(33-31(38)32-23-7-5-4-6-8-23)10-12-26(25)41-29(20)17-34(3)16-22-9-11-27-28(13-22)40-19-39-27/h9-14,20-21,23,29,36H,4-8,15-19H2,1-3H3,(H2,32,33,38)/t20-,21-,29+/m1/s1	566.690				lincs	LSM-23007;	;formula	C31H42N4O6
chebi:106607				N-[(5R,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		497.584	RXTVBUOGJRMDEF-IECBHUPTSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	C27H35N3O6	InChI=1S/C27H35N3O6/c1-18-14-30(25(31)17-34-4)19(2)16-36-23-13-21(28-26(32)20-9-7-6-8-10-20)11-12-22(23)27(33)29(3)15-24(18)35-5/h6-13,18-19,24H,14-17H2,1-5H3,(H,28,32)/t18-,19-,24+/m1/s1		chebi:24995		lincs	LSM-17965;	;formula	C27H35N3O6
chebi:27693		chebi:26692	chebi:9170		sitosterol		Sitosterol	Nimbosterol	C29H50O	(24R)-Stigmast-5-en-3beta-ol	KZJWDPNRJALLNS-VJSFXXLFSA-N	beta-Sitosterol	beta-Sitosterin	Cupreol	(24R)-Ethylcholest-5-en-3beta-ol	(-)-beta-Sitosterol	Azuprostat	(3beta)-Stigmast-5-en-3-ol	stigmast-5-en-3beta-ol	22,23-Dihydrostigmasterol	414.70670	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C	Triastonal	(24R)-ethylcholest-5-en-3beta-ol	24alpha-Ethylcholesterol	alpha-Dihydrofucosterol	InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1		chebi:35348		beilstein	1916156;	;kegg	C01753	D08518;	;formula	C29H50O;	;lipid_maps_instance	LMST01040129;	;cas	83-46-5;	;pmid	23199991	23215694	23266618	23624268	23516045	20525330	23250922;	;knapsack	C00003672	C00023770
chebi:73152				2,6-dimethyldeca-2,4,6,8-tetraenedial		all-trans-2,6-dimethyldeca-2,4,6,8-tetraenedial	C12H14O2	[H]C(=O)\\C=C\\C=C(C)\\C=C\\C=C(/C)C([H])=O	(2E,4E,6E,8E)-2,6-dimethyldeca-2,4,6,8-tetraenedial	NOURWHKLHSWPGX-KIUBFKPTSA-N	2,6-dimethyldeca-2,4,6,8-tetraenedial	InChI=1S/C12H14O2/c1-11(6-3-4-9-13)7-5-8-12(2)10-14/h3-10H,1-2H3/b4-3+,7-5+,11-6+,12-8+	190.23840		chebi:51688	chebi:38124		pmid	22711425;	;formula	C12H14O2;	;metacyc	CPD-15222
chebi:127095				2-cyclopropyl-1-[(2R,3S)-2-(hydroxymethyl)-6-[oxo(pyridin-4-yl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone		C1CC1CC(=O)N2[C@H]([C@@H](C23CN(C3)C(=O)C4=CC=NC=C4)C5=CC=CC=C5)CO	JHGBJZJGBUIJRW-FPOVZHCZSA-N	InChI=1S/C23H25N3O3/c27-13-19-21(17-4-2-1-3-5-17)23(26(19)20(28)12-16-6-7-16)14-25(15-23)22(29)18-8-10-24-11-9-18/h1-5,8-11,16,19,21,27H,6-7,12-15H2/t19-,21-/m0/s1	391.464	C23H25N3O3				lincs	LSM-38658;	;formula	C23H25N3O3
chebi:25964				phenanthryl monosulfate		C14H9O4S	phenanthryl monosulfates	phenanthryl sulfate		chebi:37919		formula	C14H9O4S
chebi:89143				PC(20:2(11Z,14Z)/22:0)		Phosphatidylcholine(20:2/22:0)	PC(20:2n6/22:0)	GPCho(42:2)	Phosphatidylcholine(20:2n6/22:0)	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(20:2/22:0)	Lecithin	PC(20:2/22:0)	(2-{[(2R)-2-(docosanoyloxy)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(20:2w6/22:0)	GGBMXULOGOMRJY-HHITYQTISA-N	Phosphatidylcholine(20:2w6/22:0)	GPCho(20:2n6/22:0)	Phosphatidylcholine(42:2)	C50H96NO8P	870.275	InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,48H,6-14,16,18-20,22,24-47H2,1-5H3/b17-15-,23-21-/t48-/m1/s1	1-Eicosadienoyl-2-behenoyl-sn-glycero-3-phosphocholine	GPCho(20:2w6/22:0)	PC aa C42:2	PC(42:2)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08348;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H96NO8P;	;pmid	24023812
chebi:79017				(20R)-20-hydroxyhenicosanoic acid		(20R)-20-hydroxyhenicosanoic acid	(R)-20-hydroxyhenicosanoic acid	InChI=1S/C21H42O3/c1-20(22)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21(23)24/h20,22H,2-19H2,1H3,(H,23,24)/t20-/m1/s1	342.55640	(R)-20-hydroxyheneicosanoic acid	(20R)-20-hydroxyheneicosanoic acid	KEELWVJBLPISGL-HXUWFJFHSA-N	C21H42O3	C[C@@H](O)CCCCCCCCCCCCCCCCCCC(O)=O		chebi:39418	chebi:78954		formula	C21H42O3
chebi:105350				N-[3-(2-furanyl)-3-phenylpropyl]-4-methylbenzenesulfonamide		355.452	CC1=CC=C(C=C1)S(=O)(=O)NCCC(C2=CC=CC=C2)C3=CC=CO3	InChI=1S/C20H21NO3S/c1-16-9-11-18(12-10-16)25(22,23)21-14-13-19(20-8-5-15-24-20)17-6-3-2-4-7-17/h2-12,15,19,21H,13-14H2,1H3	JAOSEIAJTQKXPZ-UHFFFAOYSA-N	C20H21NO3S		chebi:35358		lincs	LSM-16713;	;formula	C20H21NO3S
chebi:17434		chebi:27132	chebi:9736	chebi:15265		trimethylsulfonium		C3H9S	InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1	Trimethylsulfonium	NRZWQKGABZFFKE-UHFFFAOYSA-N	77.16956	C[S+](C)C	trimethylsulfonium				wikipedia	Trimethylsulfonium;	;beilstein	1811612;	;kegg	C01008;	;hmdb	HMDB12295;	;gmelin	305401;	;formula	C3H9S;	;cas	676-84-6;	;pmid	11960200;	;reaxys	1811612
chebi:127535				(2R,3R)-1-(2-cyclopropyl-1-oxoethyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		423.481	C1CC1CC(=O)N2[C@H]([C@H](C23CN(C3)C(=O)NC4=CC=CC=C4F)C5=CC=CC=C5)CO	WQLPCJKSKJLOJT-RBBKRZOGSA-N	C24H26FN3O3	InChI=1S/C24H26FN3O3/c25-18-8-4-5-9-19(18)26-23(31)27-14-24(15-27)22(17-6-2-1-3-7-17)20(13-29)28(24)21(30)12-16-10-11-16/h1-9,16,20,22,29H,10-15H2,(H,26,31)/t20-,22+/m0/s1				lincs	LSM-39093;	;formula	C24H26FN3O3
chebi:65763				5,5'-dibutoxy-2,2'-bifuran		C16H22O4	InChI=1S/C16H22O4/c1-3-5-11-17-15-9-7-13(19-15)14-8-10-16(20-14)18-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3	BQFASOONPNRMGH-UHFFFAOYSA-N	278.34350	CCCCOc1ccc(o1)-c1ccc(OCCCC)o1	5,5'-dibutoxy-2,2'-bifuran		chebi:25698		reaxys	20775042;	;formula	C16H22O4;	;pmid	18481011
chebi:105644				4-[(4-chlorophenyl)thio]-5-methyl-2-phenyl-1H-pyrazol-3-one		316.807	C16H13ClN2OS	RAJDNSGRBFIOLG-UHFFFAOYSA-N	InChI=1S/C16H13ClN2OS/c1-11-15(21-14-9-7-12(17)8-10-14)16(20)19(18-11)13-5-3-2-4-6-13/h2-10,18H,1H3	CC1=C(C(=O)N(N1)C2=CC=CC=C2)SC3=CC=C(C=C3)Cl				lincs	LSM-17007;	;formula	C16H13ClN2OS
chebi:86300				butamben picrate		butyl aminobenzoate picrate	butyl aminobenzoate hemipicrate	Abbott 34842	butyl 4-aminobenzoate hemipicrate	butyl p-aminobenzoate, picrate (2:1)	C28H33N5O11	615.58850	butyl 4-aminobenzoate picrate	CCCCOC(=O)c1ccc(N)cc1.CCCCOC(=O)c1ccc(N)cc1.Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O	ATAGSVCDFKGYPE-UHFFFAOYSA-N	InChI=1S/2C11H15NO2.C6H3N3O7/c2*1-2-3-8-14-11(13)9-4-6-10(12)7-5-9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2*4-7H,2-3,8,12H2,1H3;1-2,10H	Abbott-34842	butamben hemipicrate				cas	577-48-0;	;kegg	D03183;	;reaxys	4930705;	;formula	C28H33N5O11;	;pmid	8592284
chebi:93151				3-diphenylphosphoryl-1,2-dimethylindole		C22H20NOP	InChI=1S/C22H20NOP/c1-17-22(20-15-9-10-16-21(20)23(17)2)25(24,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16H,1-2H3	SWXCDXYMILWJBK-UHFFFAOYSA-N	345.375	CC1=C(C2=CC=CC=C2N1C)P(=O)(C3=CC=CC=C3)C4=CC=CC=C4				lincs	LSM-3465;	;formula	C22H20NOP
chebi:130776				N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		HVZAAXCGJPPTNA-LZCXECNNSA-N	InChI=1S/C29H47N5O5/c1-20-17-34(21(2)19-35)28(37)24-16-23(30-27(36)12-9-15-32(3)4)13-14-25(24)39-26(20)18-33(5)29(38)31-22-10-7-6-8-11-22/h13-14,16,20-22,26,35H,6-12,15,17-19H2,1-5H3,(H,30,36)(H,31,38)/t20-,21+,26+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	C29H47N5O5	545.715				lincs	LSM-42325;	;formula	C29H47N5O5
chebi:32969				D-lombricine		270.18042	C6H15N4O6P	D-Lombricine	O-{[2-(carbamimidamido)ethoxy](hydroxy)phosphoryl}-D-serine	O(3)-([2-guanidinoethoxy]phosphono)-D-serine	GSDBGCKBBJVPNC-SCSAIBSYSA-N	InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m1/s1	N[C@H](COP(O)(=O)OCCNC(N)=N)C(O)=O		chebi:25072		kegg	C01726;	;formula	C6H15N4O6P
chebi:81422				Fortimicin FU-10		N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	RQEREARTKFHKFJ-DOPHCPJZSA-N	340.32700	InChI=1S/C12H24N2O9/c13-3-6(17)8(19)9(20)10(21)11(3)23-12-4(14)7(18)5(16)2(1-15)22-12/h2-12,15-21H,1,13-14H2/t2-,3+,4-,5-,6+,7-,8-,9+,10-,11-,12-/m1/s1	C12H24N2O9				kegg	C17971;	;formula	C12H24N2O9
chebi:111328				2-[2-(2,3-dimethoxyphenyl)-4-thiazolyl]acetic acid		InChI=1S/C13H13NO4S/c1-17-10-5-3-4-9(12(10)18-2)13-14-8(7-19-13)6-11(15)16/h3-5,7H,6H2,1-2H3,(H,15,16)	COC1=CC=CC(=C1OC)C2=NC(=CS2)CC(=O)O	C13H13NO4S	SJLSXSKURJTDII-UHFFFAOYSA-N	279.313		chebi:51681		lincs	LSM-22784;	;formula	C13H13NO4S
chebi:6920				Mibefradil		Mibefradil	HBNPJJILLOYFJU-VMPREFPWSA-N	495.630	COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C	InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1	C29H38FN3O3				cas	116644-53-2;	;lincs	LSM-2192;	;kegg	C07222	D08217;	;formula	C29H38FN3O3
chebi:73513				Glu-Tyr		YSWHPLCDIMUKFE-QWRGUYRKSA-N	N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	alpha-L-Glu-L-Tyr	InChI=1S/C14H18N2O6/c15-10(5-6-12(18)19)13(20)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22)/t10-,11-/m0/s1	E-Y	alpha-glutamyltyrosine	glutamyltyrosine	310.30250	C14H18N2O6	L-alpha-glutamyl-L-tyrosine	L-Glu-L-Tyr	EY	alpha-Glu-Tyr		chebi:46761		hmdb	HMDB28831;	;reaxys	2672910;	;formula	C14H18N2O6
chebi:58881				N-acetyl-D-hexosamine 1-phosphate(2-)		299.172	2-acetamido-2-deoxyhexopyranose 1-phosphate	InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2/t4-,5?,6?,7?,8?/m1/s1	[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate	2-acetamido-2-deoxy-1-O-phosphonatohexopyranose	C1(C(C([C@@H](CO)OC1OP(=O)([O-])[O-])O)O)NC(=O)C	N-acetyl-D-hexosamine 1-phosphate	C8H14NO9P	FZLJPEPAYPUMMR-BKJPEWSUSA-L				formula	C8H14NO9P
chebi:77643				protoaphin aglucone(1-)		C[C@H]1O[C@H](C)C2=C([C@@H]1O)C(=O)c1c(C2=O)c(O)cc([O-])c1-c1c2[C@H](O)[C@@H](C)O[C@H](C)c2c(O)c2c(O)cc(O)cc12	C30H27O11	InChI=1S/C30H28O11/c1-8-17-23(26(35)10(3)40-8)20(13-5-12(31)6-14(32)19(13)28(17)37)21-15(33)7-16(34)22-24(21)30(39)25-18(29(22)38)9(2)41-11(4)27(25)36/h5-11,26-27,31-37H,1-4H3/p-1/t8-,9-,10-,11-,26-,27-/m1/s1	563.52930	(1R,1'R,3R,3'R,4S,4'S)-4,4',7,9,9',10-hexahydroxy-1,1',3,3'-tetramethyl-5',10'-dioxo-3,3',4,4',5',10'-hexahydro-1H,1'H-5,6'-bibenzo[g]isochromen-7'-olate	KLZOEWZFKUESNU-UYFDZFGUSA-M	protoaphin aglucone				formula	C30H27O11
chebi:89239				1-alpha-linolenoyl-2-[(11Z,14Z)-icosadienoyl]-sn-glycerol		GRGDLDNREYVILP-CNWVQWJYSA-N	1-alpha-Linolenoyl-2-eicosadienoyl-sn-glycerol	Diacylglycerol(18:3/20:2)	DG(38:5)	DG(18:3n3/20:2n6)	DAG(38:5)	642.993	DAG(18:3w3/20:2w6)	DG(18:3/20:2)	DAG(18:3/20:2)	1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]-2-[(11Z,14Z)-icosa-11,14-dienoyl]-sn-glycerol	Diacylglycerol(18:3n3/20:2n6)	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,39,42H,3-5,7,9-10,15-16,20,22-38H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,21-18-/t39-/m0/s1	(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propan-2-yl (11Z,14Z)-icosa-11,14-dienoate	Diacylglycerol(38:5)	Diacylglycerol(18:3w3/20:2w6)	1-[(9Z,12Z,15Z)-octadecatrienoyl]-2-[(11Z,14Z)-icosadienoyl]-sn-glycerol	DG(18:3w3/20:2w6)	C41H70O5	DAG(18:3n3/20:2n6)	DG(18:3(9Z,12Z,15Z)/20:2(11Z,14Z)/0:0)	C(CCCCCC(O[C@@H](CO)COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)=O)CCC/C=C\\C/C=C\\CCCCC		chebi:85704	chebi:17815		hmdb	HMDB07312;	;pmid	25198467	20671299;	;formula	C41H70O5
chebi:112541				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	DMKVVNQLOZTLAB-NJNPRVFISA-N	C24H34F3N5O3	497.555	InChI=1S/C24H34F3N5O3/c1-17-12-31(18(2)15-33)23(34)5-4-10-32-21(11-28-29-32)16-35-22(17)14-30(3)13-19-6-8-20(9-7-19)24(25,26)27/h6-9,11,17-18,22,33H,4-5,10,12-16H2,1-3H3/t17-,18+,22+/m0/s1		chebi:24995		lincs	LSM-23951;	;formula	C24H34F3N5O3
chebi:127791				N-[(2R,3R,4aS,6S,8aS)-2-[2-[4-(1-cyclohexenyl)phenyl]ethyl]-6-(hydroxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]-2-(dimethylamino)acetamide		AKKDINSUGWCESY-ZLILOBPGSA-N	CN(C)CC(=O)N[C@@H]1C[C@H]2[C@H](CC[C@H](O2)CO)O[C@@H]1CCC3=CC=C(C=C3)C4=CCCCC4	C27H40N2O4	456.619	InChI=1S/C27H40N2O4/c1-29(2)17-27(31)28-23-16-26-25(15-13-22(18-30)32-26)33-24(23)14-10-19-8-11-21(12-9-19)20-6-4-3-5-7-20/h6,8-9,11-12,22-26,30H,3-5,7,10,13-18H2,1-2H3,(H,28,31)/t22-,23+,24+,25-,26-/m0/s1		chebi:22475		lincs	LSM-39347;	;formula	C27H40N2O4
chebi:85193				tazobactam(1-)		C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O	tazobactam anion	LPQZKKCYTLCDGQ-WEDXCCLWSA-M	InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/p-1/t7-,8+,10+/m1/s1	299.28400	(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(1H-1,2,3-triazol-1-yl)methyl]-4lambda(6)-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	C10H11N4O5S		chebi:51356		formula	C10H11N4O5S
chebi:118665				N-(cyclopropylmethyl)-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[(1-methyl-4-imidazolyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C16H24N4O5S/c1-20-8-16(18-10-20)26(23,24)19-13-5-4-12(25-14(13)9-21)6-15(22)17-7-11-2-3-11/h4-5,8,10-14,19,21H,2-3,6-7,9H2,1H3,(H,17,22)/t12-,13-,14-/m0/s1	CN1C=C(N=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3CC3	JWTJGHMNSRUWKB-IHRRRGAJSA-N	384.452	C16H24N4O5S				lincs	LSM-30114;	;formula	C16H24N4O5S
chebi:78626				2-hydroxyhepta-2,4-dienedioate		2-hydroxyhepta-2,4-dienedioate	170.12060	ZBCBETMBSDTINL-WFTYEQLWSA-L	InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-3,8H,4H2,(H,9,10)(H,11,12)/p-2/b2-1+,5-3-	C7H6O5	(2Z,4E)-2-hydroxyhepta-2,4-dienedioate	O\\C(=C/C=C/CC([O-])=O)C([O-])=O		chebi:28965		formula	C7H6O5
chebi:119468				LSM-30917		536.684	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)C)[C@@H](C)CO	InChI=1S/C30H36N2O5S/c1-21-10-9-12-25(16-21)38(35,36)31(4)18-29-22(2)17-32(23(3)19-33)30(34)28-15-8-7-14-27(28)26-13-6-5-11-24(26)20-37-29/h5-16,22-23,29,33H,17-20H2,1-4H3/t22-,23-,29-/m0/s1	C30H36N2O5S	KPHBSGLTBSWVOZ-BOSRLCDASA-N		chebi:35358		lincs	LSM-30917;	;formula	C30H36N2O5S
chebi:112529				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide		InChI=1S/C20H33N5O4/c1-14-10-24(15(2)12-26)19(27)5-4-8-25-17(9-21-22-25)13-29-18(14)11-23(3)20(28)16-6-7-16/h9,14-16,18,26H,4-8,10-13H2,1-3H3/t14-,15-,18+/m1/s1	C20H33N5O4	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3CC3)[C@H](C)CO	407.508	WXHQIOUFBAEATF-RKVPGOIHSA-N		chebi:24995		lincs	LSM-23939;	;formula	C20H33N5O4
chebi:30176				disodium perborate hexahydrate		307.72018	MCYPYXIRGFEFGL-UHFFFAOYSA-N	H16B2Na2O14	[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].O[B-]1(O)OO[B-](O)(O)OO1	Na2[B2(O2)2(OH)4].6H2O	disodium tetrahydroxidodi-mu-peroxido-diborate--water (1/6)	InChI=1S/B2H4O8.2Na.6H2O/c3-1(4)7-9-2(5,6)10-8-1;;;;;;;;/h3-6H;;;6*1H2/q-2;2*+1;;;;;;				cas	10486-00-7;	;gmelin	293722;	;formula	H16B2Na2O14
chebi:45030		chebi:45025	chebi:33201		5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]barbituric acid		InChI=1S/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)	CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O	C20H19FN2O6	XRSYNYGEEYTXJV-UHFFFAOYSA-N	5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]pyrimidine-2,4,6(1H,3H,5H)-trione	402.37310				pdbechem	PFD;	;formula	C20H19FN2O6	402.37310;	;beilstein	9950446;	;drugbank	DB08388;	;pmid	15780611;	;reaxys	9950446
chebi:121625				N-[6-(1-oxopentylamino)-3-pyridinyl]-3-pyridinecarboxamide		C16H18N4O2	InChI=1S/C16H18N4O2/c1-2-3-6-15(21)20-14-8-7-13(11-18-14)19-16(22)12-5-4-9-17-10-12/h4-5,7-11H,2-3,6H2,1H3,(H,19,22)(H,18,20,21)	298.340	VOYWEJBMBPOLPO-UHFFFAOYSA-N	CCCCC(=O)NC1=NC=C(C=C1)NC(=O)C2=CN=CC=C2		chebi:25529		lincs	LSM-33068;	;formula	C16H18N4O2
chebi:123739				1-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C29H45N5O6	559.699	YDWJBUOXSRVMJV-QBKLZVOZSA-N	InChI=1S/C29H45N5O6/c1-18-15-34(19(2)17-35)28(36)24-14-23(30-29(37)31-27-21(4)32-40-22(27)5)11-12-25(24)39-20(3)10-8-9-13-38-26(18)16-33(6)7/h11-12,14,18-20,26,35H,8-10,13,15-17H2,1-7H3,(H2,30,31,37)/t18-,19-,20+,26+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-35181;	;formula	C29H45N5O6
chebi:44915		chebi:8495	chebi:44914		propofol		2,6-bis(propan-2-yl)phenol	Disoprivan	178.27072	propofol	CC(C)c1cccc(C(C)C)c1O	propofolum	C12H18O	Rapinovet	Diprivan	Disoprofol	2,6-bis(1-methylethyl)phenol	OLBCVFGFOZPWHH-UHFFFAOYSA-N	Propofol	2,6-Diisopropylphenol	2,6-BIS(1-METHYLETHYL)PHENOL	InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3				wikipedia	Propofol;	;cas	2078-54-8;	;lincs	LSM-3847;	;kegg	C07523	D00549;	;formula	178.27072	C12H18O;	;beilstein	1866484;	;drugbank	DB00818;	;pdbechem	PFL
chebi:88571				1-(1-Methylethenyl)-4-(1-methylethyl)benzene		160.256	C=C(C)C1=CC=C(C=C1)C(C)C	InChI=1S/C12H16/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5-8,10H,1H2,2-4H3	1-(prop-1-en-2-yl)-4-(propan-2-yl)benzene	XMCNZCCURGYSDQ-UHFFFAOYSA-N	C12H16				hmdb	HMDB61813;	;pmid	24421258;	;formula	C12H16
chebi:16695		chebi:9849	chebi:46362	chebi:47721	chebi:13508	chebi:13509	chebi:27231	chebi:46382		UMP		Uridine monophosphate	InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1	uridine 5'-(dihydrogen phosphate)	uridine 5'-phosphoric acid	UMP	uridylate	5'-uridylic acid	Uridine 5'-monophosphate	324.18136	uridine 5'-phosphate	5'Uridylic acid	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	C9H13N2O9P	Uridylic acid	URIDINE-5'-MONOPHOSPHATE	DJJCXFVJDGTHFX-XVFCMESISA-N	pU	5'-UMP		chebi:39457	chebi:27232		wikipedia	Uridine_monophosphate;	;pdbechem	U5PrF10	UrF10;	;kegg	C00105;	;formula	C9H13N2O9P;	;beilstein	47486;	;metacyc	UMP;	;knapsack	C00007311;	;pmid	2559771	22735334;	;cas	58-97-9;	;hmdb	HMDB00288;	;gmelin	310455;	;drugbank	DB03685;	;reaxys	47486
chebi:47813				(1S)-1,23,25-trihydroxy-24-oxocalciol		[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC(O)C(=O)C(C)(C)O	1,23,25-Trihydroxy-24-oxo-vitamin D3	InChI=1S/C27H42O5/c1-16(13-24(30)25(31)26(3,4)32)21-10-11-22-18(7-6-12-27(21,22)5)8-9-19-14-20(28)15-23(29)17(19)2/h8-9,16,20-24,28-30,32H,2,6-7,10-15H2,1,3-5H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24?,27-/m1/s1	446.61938	1,23,25-Trihydroxy-24-oxocholecalciferol	(1S)-1,23,25-trihydroxy-24-oxocalciol	24-oxo-1alpha,23,25-trihydroxyvitamin D3	1,23,25-Tov	24-oxo-1alpha,23,25(OH)3D3	23-hydroxy-24-oxocalcitriol	C27H42O5	ARRIBDAUGOLZSJ-QEEPAQDXSA-N	24-oxo-23-hydroxycalcitriol		chebi:47806		beilstein	6011886;	;cas	87147-48-6;	;formula	C27H42O5
chebi:75165				dT(6-4)T		D(5HT)(6-4)T	InChI=1S/C20H27N4O12P/c1-8-5-23-13-3-9(26)12(35-13)7-33-37(31,32)36-10-4-14(34-11(10)6-25)24-16(15(8)21-18(23)28)20(2,30)17(27)22-19(24)29/h5,9-14,16,25-26,30H,3-4,6-7H2,1-2H3,(H,31,32)(H,22,27,29)/t9-,10-,11+,12+,13+,14+,16-,20+/m0/s1	C20H27N4O12P	[H][C@]12N([C@H]3C[C@H](OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4cc(C)c1nc4=O)[C@@H](CO)O3)C(=O)NC(=O)[C@]2(C)O	5'-(d(5ht)p*(6-4)t)-3'	546.42170	PRFQJBLUTUYASX-IWBSTULPSA-N				pdb	1EHL;	;pmid	10835279;	;formula	C20H27N4O12P
chebi:60523				phosphatidylglycerol(1-)		OCC(O)COP([O-])(=O)OCC(COC([*])=O)OC([*])=O	C8H12O10PR2	a phosphatidylglycerol	299.14860		chebi:62643		formula	C8H12O10PR2
chebi:122740				N-[(5S,6R,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)COC)C)OC)C	C23H35N3O6	InChI=1S/C23H35N3O6/c1-7-21(27)24-17-8-9-18-19(10-17)32-13-16(3)26(22(28)14-30-5)11-15(2)20(31-6)12-25(4)23(18)29/h8-10,15-16,20H,7,11-14H2,1-6H3,(H,24,27)/t15-,16+,20-/m1/s1	WSQGAZSPVHYFJA-GQIGUUNPSA-N	449.541		chebi:24995		lincs	LSM-34183;	;formula	C23H35N3O6
chebi:127540				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	InChI=1S/C28H36N6O5/c1-17-13-34(18(2)16-35)27(36)22-7-6-8-23(30-28(37)31-25-19(3)32-39-20(25)4)26(22)38-24(17)15-33(5)14-21-9-11-29-12-10-21/h6-12,17-18,24,35H,13-16H2,1-5H3,(H2,30,31,37)/t17-,18-,24+/m0/s1	536.624	YNYUVEOCZHZCOQ-LLJLJFOGSA-N	C28H36N6O5		chebi:35618		lincs	LSM-39098;	;formula	C28H36N6O5
chebi:127752				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		QIAXFYSMNZCFQH-BALWLHIASA-N	InChI=1S/C30H42N4O6/c1-20-15-34(21(2)18-35)30(37)24-14-23(31-29(36)7-6-12-32(3)4)9-11-25(24)40-28(20)17-33(5)16-22-8-10-26-27(13-22)39-19-38-26/h8-11,13-14,20-21,28,35H,6-7,12,15-19H2,1-5H3,(H,31,36)/t20-,21+,28+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	554.679	C30H42N4O6				lincs	LSM-39309;	;formula	C30H42N4O6
chebi:120893				1-(1H-indol-3-yl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone		InChI=1S/C16H13N3O4/c1-10-6-7-15(16(18-10)19(21)22)23-9-14(20)12-8-17-13-5-3-2-4-11(12)13/h2-8,17H,9H2,1H3	C16H13N3O4	UWDHEVGGPCZBIY-UHFFFAOYSA-N	311.293	CC1=NC(=C(C=C1)OCC(=O)C2=CNC3=CC=CC=C32)[N+](=O)[O-]				lincs	LSM-32336;	;formula	C16H13N3O4
chebi:132918				1-methyl-4-imidazoleacetate		InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)/p-1	139.132	1-methylimidazole-4-acetate	methylimidazoleacetate	ZHCKPJGJQOPTLB-UHFFFAOYSA-M	(1-methyl-1H-imidazol-4-yl)acetate	C6H7N2O2	[O-]C(=O)CC=1N=CN(C)C1		chebi:35757		formula	C6H7N2O2
chebi:127059				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO	BPRBOEBHCISTIC-TVMHKENRSA-N	614.776	InChI=1S/C36H46N4O5/c1-26-22-40(27(2)25-41)36(43)32-21-31(37-35(42)15-16-39-17-19-44-20-18-39)13-14-33(32)45-34(26)24-38(3)23-28-9-11-30(12-10-28)29-7-5-4-6-8-29/h4-14,21,26-27,34,41H,15-20,22-25H2,1-3H3,(H,37,42)/t26-,27-,34-/m1/s1	C36H46N4O5				lincs	LSM-38622;	;formula	C36H46N4O5
chebi:48702				(-)-tashiromine		C9H17NO	[H][C@@]12CCCN1CCC[C@H]2CO	(8R,8aS)-octahydroindolizin-8-ylmethanol	155.23742	DATGBSBEMJWBMW-IUCAKERBSA-N	InChI=1S/C9H17NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h8-9,11H,1-7H2/t8-,9-/m0/s1		chebi:48703		beilstein	3587704	3587707;	;formula	C9H17NO
chebi:34849				mibolerone		mibolerona	InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1	miboleronum	[H][C@]12CCC(=O)C=C1C[C@@H](C)[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])CC[C@]2(C)O	NSC 72260	302.45100	PTQMMNYJKCSPET-OMHQDGTGSA-N	C20H30O2	mibolerone	7alpha-17alpha-dimethyl-19-nortestosterone	17beta-hydroxy-7alpha,17-dimethylestr-4-en-3-one	U-10,997	17-beta-Hydroxy-7-alpha,17-dimethylestr-4-en-3-one	(7alpha,17beta)-17-hydroxy-7,17-dimethylestr-4-en-3-one	U 10997		chebi:47909		wikipedia	Mibolerone;	;beilstein	5565683;	;kegg	D05025	C14255;	;formula	C20H30O2;	;cas	3704-09-4;	;patent	US2002012694	US4412993	US2002193359	US5342834;	;pmid	18770362	2422638	921032	2151880	869826	6254486	2417401	3930306	405963	209430	3265669	565606	3934110	2410244	18515094	4070927;	;reaxys	5565683
chebi:111374				4-chloro-N-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,3,4-oxadiazol-2-yl]benzamide		307.690	C1COC(=CO1)C2=NN=C(O2)NC(=O)C3=CC=C(C=C3)Cl	InChI=1S/C13H10ClN3O4/c14-9-3-1-8(2-4-9)11(18)15-13-17-16-12(21-13)10-7-19-5-6-20-10/h1-4,7H,5-6H2,(H,15,17,18)	C13H10ClN3O4	YVEOEBNKTNAWKZ-UHFFFAOYSA-N				lincs	LSM-22830;	;formula	C13H10ClN3O4
chebi:63072				L-homocysteinate		C4H8NO2S	L-homocysteate	L-homocysteinate(1-)	InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/p-1/t3-/m0/s1	(2S)-2-amino-4-sulfanylbutanoate	N[C@@H](CCS)C([O-])=O	L-homocysteinate anion	FFFHZYDWPBMWHY-VKHMYHEASA-M	134.17700		chebi:59814	chebi:66952		reaxys	6965804;	;formula	C4H8NO2S;	;metacyc	L-HOMOCYSTEATE
chebi:102673				2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		InChI=1S/C16H21NO5/c1-17(2)9-3-4-13-11(5-9)12-6-10(7-15(19)20)21-14(8-18)16(12)22-13/h3-5,10,12,14,16,18H,6-8H2,1-2H3,(H,19,20)/t10-,12+,14+,16-/m1/s1	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)O	MUGALHVVQCOZES-IFXMJZAHSA-N	C16H21NO5	307.342				lincs	LSM-14020;	;formula	C16H21NO5
chebi:117960				N-[(2R,3S,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(1-piperidinyl)propanamide		C1CCN(CC1)CCC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	486.433	LTXSPIFYGNBEMC-QMMLZNLJSA-N	InChI=1S/C23H33Cl2N3O4/c24-18-6-4-16(12-19(18)25)14-26-23(31)13-17-5-7-20(21(15-29)32-17)27-22(30)8-11-28-9-2-1-3-10-28/h4,6,12,17,20-21,29H,1-3,5,7-11,13-15H2,(H,26,31)(H,27,30)/t17-,20+,21+/m1/s1	C23H33Cl2N3O4				lincs	LSM-29409;	;formula	C23H33Cl2N3O4
chebi:130424				N-[(3S,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		724.712	C35H44Cl2FN3O6S	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl	InChI=1S/C35H44Cl2FN3O6S/c1-23-19-41(24(2)22-42)35(43)30-18-28(39-48(44,45)29-12-9-27(38)10-13-29)11-15-33(30)47-25(3)7-5-6-16-46-34(23)21-40(4)20-26-8-14-31(36)32(37)17-26/h8-15,17-18,23-25,34,39,42H,5-7,16,19-22H2,1-4H3/t23-,24-,25+,34+/m1/s1	UFTUBZJHXRESLK-ZCKQCUHLSA-N		chebi:24995		lincs	LSM-41973;	;formula	C35H44Cl2FN3O6S
chebi:90864				sonidegib phosphate		sonidegib phosphate	Odomzo	sonidegib bisphosphate	C26H32F3N3O11P2	InChI=1S/C26H26F3N3O3.2H3O4P/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29;2*1-5(2,3)4/h4-13,16-17H,14-15H2,1-3H3,(H,31,33);2*(H3,1,2,3,4)/t16-,17+;;	rel-N-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide bis(phosphate)	sonidegib diphosphate	RWIVSVMMGFFZIJ-VWDRLOGHSA-N	O1[C@H](CN(C[C@H]1C)C2=NC=C(C=C2)NC(C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F)=O)C.P(=O)(O)(O)O.P(=O)(O)(O)O	681.490				wikipedia	Sonidegib;	;pmcid	PMC4571841;	;kegg	D10729;	;formula	C26H32F3N3O11P2;	;cas	1218778-77-8;	;pmid	26323341;	;reaxys	27699342
chebi:117609				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C31H45N3O7S	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)42(5,38)39/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23+,24-,29+/m0/s1	XPIAMQJKSFNCJS-HNFJUSDZSA-N	603.772		chebi:24995		lincs	LSM-29058;	;formula	C31H45N3O7S
chebi:90280				lactucopicrin 15-oxalate		AUULYUITRYGGJX-XGARDCMYSA-N	{[(3aR,4S,9aS,9bR)-4-{[(4-hydroxyphenyl)acetyl]oxy}-6-methyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-9-yl]methoxy}(oxo)acetic acid	InChI=1S/C25H22O10/c1-11-7-17(34-18(28)8-13-3-5-15(26)6-4-13)20-12(2)24(31)35-22(20)21-14(9-16(27)19(11)21)10-33-25(32)23(29)30/h3-6,9,17,20-22,26H,2,7-8,10H2,1H3,(H,29,30)/t17-,20+,21-,22-/m0/s1	O(CC1=CC(=O)C2=C(C)C[C@@H]([C@]3(C(=C)C(=O)O[C@@]3([C@@]12[H])[H])[H])OC(=O)CC=4C=CC(O)=CC4)C(C(=O)O)=O	482.437	Lactucopicrin-15-oxalate	15-oxalyllactucopicrin	C25H22O10		chebi:37667	chebi:36130	chebi:51689	chebi:35871		cas	303130-75-8;	;knapsack	C00034018;	;formula	C25H22O10
chebi:105673				2-ethoxy-3-pyridinecarboxylic acid [2-[2-methyl-5-(4-morpholinylsulfonyl)anilino]-2-oxoethyl] ester		C21H25N3O7S	463.506	FKYCMUGZUKDOOM-UHFFFAOYSA-N	InChI=1S/C21H25N3O7S/c1-3-30-20-17(5-4-8-22-20)21(26)31-14-19(25)23-18-13-16(7-6-15(18)2)32(27,28)24-9-11-29-12-10-24/h4-8,13H,3,9-12,14H2,1-2H3,(H,23,25)	CCOC1=C(C=CC=N1)C(=O)OCC(=O)NC2=C(C=CC(=C2)S(=O)(=O)N3CCOCC3)C		chebi:35358		lincs	LSM-17036;	;formula	C21H25N3O7S
chebi:29288				peroxysulfate(2-)		[SO3(OO)](2-)	sulfuroperoxoate	peroxymonosulfate	[SO5](2-)	trioxidoperoxidosulfate(2-)	O5S	InChI=1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-2	peroxysulfate	112.06300	FHHJDRFHHWUPDG-UHFFFAOYSA-L	[O-]OS([O-])(=O)=O				cas	22047-43-4;	;gmelin	101038;	;formula	O5S
chebi:85207				N-arachidonoylphytosphingosine		C38H69NO4	603.95880	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	N-(5Z,8Z,11Z,14Z-icosatetraenoyl)-4-hydroxysphinganine	InChI=1S/C38H69NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,25,27,35-36,38,40-41,43H,3-10,12,14-16,19,22-24,26,28-34H2,1-2H3,(H,39,42)/b13-11-,18-17-,21-20-,27-25-/t35-,36+,38-/m0/s1	MYFWOINCQDEQRM-RGSGCEEESA-N	N-arachidonoyl-4-hydroxysphinganine	N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-4-hydroxysphinganine	(5Z,8Z,11Z,14Z)-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]icosa-5,8,11,14-tetraenamide	N-(5Z,8Z,11Z,14Z-icosatetraenoyl)phytosphingosine	N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)phytosphingosine		chebi:31998		formula	C38H69NO4
chebi:126383				LSM-37948		C[C@H]1C(=O)N(CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	415.484	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)10-9-16-6-8-19(28-4)20(30-16)13-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16+,19+,20+/m0/s1	QGQQBUILFZGYME-YDGZCJQPSA-N	C22H29N3O5		chebi:24995		lincs	LSM-37948;	;formula	C22H29N3O5
chebi:47522				4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine		4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine	GELALLNTKKLQLM-UHFFFAOYSA-N	InChI=1S/C14H16ClN3/c15-12-3-1-10(2-4-12)13-9-14(18-17-13)11-5-7-16-8-6-11/h1-4,9,11,16H,5-8H2,(H,17,18)	261.74976	C14H16ClN3	[H]N1C([H])([H])C([H])([H])C([H])(c2c([H])c(nn2[H])-c2c([H])c([H])c(Cl)c([H])c2[H])C([H])([H])C1([H])[H]				pdbechem	L02;	;formula	C14H16ClN3
chebi:15382		chebi:10749	chebi:10748	chebi:18433	chebi:27		(4R)-limonene		InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1	XMGQYMWWDOXHJM-JTQLQIEISA-N	D-(+)-limonene	(4R)-4-isopropenyl-1-methylcyclohexene	(R)-1-methyl-4-(1-methylethenyl)cyclohexene	136.23400	(+)-Limonene	(R)-4-isopropenyl-1-methyl-1-cyclohexene	(4R)-limonene	C10H16	D-Limonen	(4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene	(+)-(R)-Limonene	(+)-4-isopropenyl-1-methylcyclohexene	(+)-(4R)-Limonene	(R)-p-mentha-1,8-diene	D-limonene	4betaH-p-mentha-1,8-diene	(R)-(+)-p-mentha-1,8-diene	d-limonene	(4R)-1-methyl-4-isopropenylcyclohex-1-ene	[H][C@]1(CCC(C)=CC1)C(C)=C		chebi:15384		um-bbd_compid	c0685;	;cas	5989-27-5;	;kegg	D00194	C06099;	;gmelin	363573;	;formula	C10H16;	;lipid_maps_instance	LMPR0102090013;	;beilstein	2204754;	;pmid	24183592	24160248;	;knapsack	C00010868;	;reaxys	2204754
chebi:83365				2,6-dimethyl-4-tridecylmorpholine		InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3	(2Xi,6Xi)-2,6-dimethyl-4-tridecylmorpholine	C19H39NO	297.51910	CCCCCCCCCCCCCN1CC(C)OC(C)C1	N-tridecyl-2,6-dimethylmorpholine	YTOPFCCWCSOHFV-UHFFFAOYSA-N				cas	24602-86-6;	;kegg	C11285;	;hmdb	HMDB31810;	;reaxys	608429;	;formula	C19H39NO
chebi:65811				drummondin F		498.56480	(+)-drummondin F	WWTZMJRKACJQRR-UHFFFAOYSA-N	2-acetyl-6-[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)benzyl]-3,5-dihydroxy-4-methyl-4-(3-methylbut-2-en-1-yl)cyclohexa-2,5-dien-1-one	CC(C)=CCc1c(O)c(CC2=C(O)C(C)(CC=C(C)C)C(O)=C(C(C)=O)C2=O)c(O)c(C(C)=O)c1O	InChI=1S/C28H34O8/c1-13(2)8-9-17-22(31)18(24(33)20(15(5)29)23(17)32)12-19-25(34)21(16(6)30)27(36)28(7,26(19)35)11-10-14(3)4/h8,10,31-33,35-36H,9,11-12H2,1-7H3	C28H34O8		chebi:51689	chebi:51867	chebi:76224	chebi:33823		cas	122127-73-5;	;pmid	1800634;	;formula	C28H34O8
chebi:130247				LSM-41796		KLTTUROVXNDFDZ-RLLQIKCJSA-N	InChI=1S/C23H31N3O5/c1-25-13-11-17-9-10-19(29-3)20(31-17)15-30-22-16(14-24)6-4-7-18(22)23(28)26(2)12-5-8-21(25)27/h4,6-7,17,19-20H,5,8-13,15H2,1-3H3/t17-,19-,20+/m1/s1	C23H31N3O5	429.510	CN1CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC		chebi:24995		lincs	LSM-41796;	;formula	C23H31N3O5
chebi:99600				LSM-10979		C24H32N2O3	InChI=1S/C24H32N2O3/c1-17-13-26(18(2)15-27)24(28)22-12-8-7-11-21(22)20-10-6-5-9-19(20)16-29-23(17)14-25(3)4/h5-12,17-18,23,27H,13-16H2,1-4H3/t17-,18+,23-/m1/s1	ICBPOKCISFMJKJ-IEGUWTFLSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C)[C@@H](C)CO	396.523				lincs	LSM-10979;	;formula	C24H32N2O3
chebi:98865				LSM-10244		BRMWAKMKOMKLLH-DUELTEGESA-N	InChI=1S/C32H39N3O5/c1-22-18-35(23(2)20-36)31(37)29-12-8-7-11-28(29)27-10-6-5-9-25(27)21-40-30(22)19-34(3)32(38)33-17-24-13-15-26(39-4)16-14-24/h5-16,22-23,30,36H,17-21H2,1-4H3,(H,33,38)/t22-,23+,30-/m1/s1	545.670	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NCC4=CC=C(C=C4)OC)[C@@H](C)CO	C32H39N3O5		chebi:51683		lincs	LSM-10244;	;formula	C32H39N3O5
chebi:90502				alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	C140H230N10O102	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	3685.336	InChI=1S/C140H230N10O102/c1-32(167)141-63-42(177)11-139(137(212)213,251-111(63)73(181)44(179)13-151)217-30-61-77(185)92(200)96(204)128(234-61)237-104-53(22-160)227-122(67(86(104)194)145-36(5)171)244-113-79(187)48(17-155)220-130(98(113)206)239-106-56(25-163)229-124(69(88(106)196)147-38(7)173)246-115-81(189)50(19-157)222-132(100(115)208)241-108-58(27-165)231-126(71(90(108)198)149-40(9)175)249-118-94(202)75(183)46(15-153)224-135(118)216-29-60-83(191)117(102(210)134(233-60)243-110-55(24-162)226-121(66(85(110)193)144-35(4)170)236-103-52(21-159)219-120(211)65(84(103)192)143-34(3)169)248-136-119(95(203)76(184)47(16-154)225-136)250-127-72(150-41(10)176)91(199)109(59(28-166)232-127)242-133-101(209)116(82(190)51(20-158)223-133)247-125-70(148-39(8)174)89(197)107(57(26-164)230-125)240-131-99(207)114(80(188)49(18-156)221-131)245-123-68(146-37(6)172)87(195)105(54(23-161)228-123)238-129-97(205)93(201)78(186)62(235-129)31-218-140(138(214)215)12-43(178)64(142-33(2)168)112(252-140)74(182)45(180)14-152/h42-136,151-166,177-211H,11-31H2,1-10H3,(H,141,167)(H,142,168)(H,143,169)(H,144,170)(H,145,171)(H,146,172)(H,147,173)(H,148,174)(H,149,175)(H,150,176)(H,212,213)(H,214,215)/t42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91+,92-,93-,94-,95-,96+,97+,98+,99+,100+,101+,102-,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113-,114-,115-,116-,117-,118-,119-,120?,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136+,139+,140+/m0/s1	Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	RIHKPZNRJOSPLV-JMGRNNLISA-N	[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO[C@]9(O[C@]([C@@H]([C@H](C9)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O)NC(C)=O)O)O[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O[C@H]%13[C@@H]([C@H]([C@@H]([C@H](O%13)CO)O[C@H]%14[C@@H]([C@H]([C@H]([C@H](O%14)CO)O)O[C@H]%15[C@@H]([C@H]([C@@H]([C@H](O%15)CO)O[C@H]%16[C@@H]([C@H]([C@H]([C@H](O%16)CO[C@]%17(O[C@]([C@@H]([C@H](C%17)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O)NC(C)=O)O)O[C@H]%18[C@@H]([C@H]([C@@H](O[C@@H]%18CO)O[C@H]%19[C@@H]([C@H](C(O[C@@H]%19CO)O)NC(C)=O)O)NC(C)=O)O	N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6(Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	Neu5Aca2-6Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-6(Neu5Aca2-6Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb				pmid	25568069;	;formula	C140H230N10O102
chebi:99873				2-[(2S,4aS,12aR)-8-[(2-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4Cl)CC(=O)OC	C23H25ClN2O7S	QTFAPORQFWHYLC-QSFXBCCZSA-N	InChI=1S/C23H25ClN2O7S/c1-26-18-9-8-15(12-22(27)31-2)33-20(18)13-32-19-10-7-14(11-16(19)23(26)28)25-34(29,30)21-6-4-3-5-17(21)24/h3-7,10-11,15,18,20,25H,8-9,12-13H2,1-2H3/t15-,18-,20-/m0/s1	508.974		chebi:35358		lincs	LSM-11252;	;formula	C23H25ClN2O7S
chebi:104189				1-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]-3,5-dimethylpiperidine		CC=CC1=CC(=C(C=C1)OCCCCN2CC(CC(C2)C)C)OC	331.493	InChI=1S/C21H33NO2/c1-5-8-19-9-10-20(21(14-19)23-4)24-12-7-6-11-22-15-17(2)13-18(3)16-22/h5,8-10,14,17-18H,6-7,11-13,15-16H2,1-4H3	XJPDXOUEONEOAM-UHFFFAOYSA-N	C21H33NO2		chebi:51683		lincs	LSM-15553;	;formula	C21H33NO2
chebi:131494				dehydrotomatine		BYMOGFTUZUEFHY-SIUCFGLGSA-N	O([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)[C@@H]5CC6=CC[C@@]7([C@](CC[C@]8([C@]7(C[C@]9([C@@]8([C@@H]([C@@]%10(NC[C@H](CC%10)C)O9)C)[H])[H])[H])C)([C@]6(CC5)C)[H])[H]	dehydrotomatin	C50H81NO21	InChI=1S/C50H81NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h5,20-21,23-47,51-63H,6-19H2,1-4H3/t20-,21-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1	(3beta,25S)-spirosol-5-en-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside	1032.174				formula	C50H81NO21
chebi:105344				4-fluorobenzoic acid [1-(4-methylphenyl)ethylideneamino] ester		C16H14FNO2	271.287	KFKKOMPVTPPYPO-UHFFFAOYSA-N	InChI=1S/C16H14FNO2/c1-11-3-5-13(6-4-11)12(2)18-20-16(19)14-7-9-15(17)10-8-14/h3-10H,1-2H3	CC1=CC=C(C=C1)C(=NOC(=O)C2=CC=C(C=C2)F)C				lincs	LSM-16707;	;formula	C16H14FNO2
chebi:82239				Dimexano		214.34900	C4H6O2S4	FVCPXLWAKNJIKK-UHFFFAOYSA-N	InChI=1S/C4H6O2S4/c1-5-3(7)9-10-4(8)6-2/h1-2H3	COC(=S)SSC(=S)OC				cas	1468-37-7;	;kegg	C19118;	;formula	C4H6O2S4
chebi:101210				N-[(5S,6S,9S)-8-[(4-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C27H34FN3O5	DLQPGZNWCDDUSB-LLJLJFOGSA-N	499.575	InChI=1S/C27H34FN3O5/c1-6-25(32)29-21-11-12-22-23(13-21)36-16-18(3)31(26(33)19-7-9-20(28)10-8-19)14-17(2)24(35-5)15-30(4)27(22)34/h7-13,17-18,24H,6,14-16H2,1-5H3,(H,29,32)/t17-,18-,24+/m0/s1	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C3=CC=C(C=C3)F)C)OC)C		chebi:24995		lincs	LSM-12579;	;formula	C27H34FN3O5
chebi:120414				3-(2-furanyl)-3-oxo-2-(2-pyridinyl)propanenitrile		InChI=1S/C12H8N2O2/c13-8-9(10-4-1-2-6-14-10)12(15)11-5-3-7-16-11/h1-7,9H	C1=CC=NC(=C1)C(C#N)C(=O)C2=CC=CO2	QSDNWEJECKQAQI-UHFFFAOYSA-N	C12H8N2O2	212.205		chebi:76224		lincs	LSM-31857;	;formula	C12H8N2O2
chebi:98527				N-[(5S,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		MDBZRSBKDCCZHT-HYFFOGBASA-N	InChI=1S/C24H37N3O5/c1-16-11-27(12-18-6-7-18)17(2)14-32-21-10-19(25-23(28)15-30-4)8-9-20(21)24(29)26(3)13-22(16)31-5/h8-10,16-18,22H,6-7,11-15H2,1-5H3,(H,25,28)/t16-,17+,22-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3CC3	C24H37N3O5	447.569		chebi:24995		lincs	LSM-9906;	;formula	C24H37N3O5
chebi:111502				N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	537.652	KKCRHGGATFNVQS-UMEGOILYSA-N	InChI=1S/C29H39N5O5/c1-19-16-34(20(2)18-35)28(37)23-10-7-11-24(32-27(36)21-12-14-30-15-13-21)26(23)39-25(19)17-33(3)29(38)31-22-8-5-4-6-9-22/h7,10-15,19-20,22,25,35H,4-6,8-9,16-18H2,1-3H3,(H,31,38)(H,32,36)/t19-,20-,25-/m1/s1	C29H39N5O5		chebi:25529		lincs	LSM-22958;	;formula	C29H39N5O5
chebi:37167				lambda-carrageenan		1140.91524	(C12H17O19S3)n	(1->4)-2,6-di-O-sulfonato-alpha-D-galactopyranosyl-(1->3)-2-O-sulfonato-beta-D-galactopyranan		chebi:3435		cas	9064-57-7;	;formula	(C12H17O19S3)n
chebi:122007				N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-2,2,2-trichloroacetamide		InChI=1S/C10H8Cl3N5O/c11-10(12,13)7(19)15-9-16-8(14)18(17-9)6-4-2-1-3-5-6/h1-5H,(H3,14,15,16,17,19)	C10H8Cl3N5O	C1=CC=C(C=C1)N2C(=NC(=N2)NC(=O)C(Cl)(Cl)Cl)N	VSFIFIOEYMXOMJ-UHFFFAOYSA-N	320.563				lincs	LSM-33450;	;formula	C10H8Cl3N5O
chebi:39085				linkable pelitinib analogue		469.93890	InChI=1S/C24H25ClFN5O2/c1-2-33-22-12-20-17(11-21(22)31-23(32)6-4-3-5-9-27)24(15(13-28)14-29-20)30-16-7-8-19(26)18(25)10-16/h7-8,10-12,14H,2-6,9,27H2,1H3,(H,29,30)(H,31,32)	C24H25ClFN5O2	CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCCCN	6-amino-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}hexanamide	DJCJFPLICHHEEL-UHFFFAOYSA-N		chebi:18379	chebi:29347		formula	C24H25ClFN5O2
chebi:111595				4,4,4-trifluoro-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		InChI=1S/C29H38F3N3O5/c1-19-15-35(20(2)18-36)28(38)14-22-13-23(33-27(37)11-12-29(30,31)32)7-10-25(22)40-26(19)17-34(3)16-21-5-8-24(39-4)9-6-21/h5-10,13,19-20,26,36H,11-12,14-18H2,1-4H3,(H,33,37)/t19-,20-,26-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC)[C@H](C)CO	IUJLOVQYFFXLDN-XMERXJNXSA-N	565.625	C29H38F3N3O5				lincs	LSM-23009;	;formula	C29H38F3N3O5
chebi:49727		chebi:33209	chebi:49723		(acetyloxy)mercury(1+)		(acetyloxy)mercury(1+)	C2H3HgO2	InChI=1S/C2H4O2.Hg/c1-2(3)4;/h1H3,(H,3,4);/q;+2/p-1	MERCURY ACETATE ION	QWSOAYZXYZDDPB-UHFFFAOYSA-M	CC(=O)O[Hg+]	259.63402				drugbank	DB02176;	;pdbechem	MAC;	;gmelin	101066;	;formula	C2H3HgO2	259.63402
chebi:20011		chebi:1498		3-deoxyoctulosonyllipopolysaccharide		C8H13O8R	3-Deoxyoctulosonyl-lipopolysaccharide	3-deoxyoctulosonyllipopolysaccharides				kegg	C06744;	;formula	C8H13O8R
chebi:117680				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C23H39N3O6S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CNC	485.639	InChI=1S/C23H39N3O6S/c1-16-14-26(17(2)15-27)23(28)20-12-19(25-33(5,29)30)9-10-21(20)32-18(3)8-6-7-11-31-22(16)13-24-4/h9-10,12,16-18,22,24-25,27H,6-8,11,13-15H2,1-5H3/t16-,17+,18+,22-/m0/s1	GOTBAIXNEHVFNA-FBAVSBLXSA-N		chebi:24995		lincs	LSM-29129;	;formula	C23H39N3O6S
chebi:122533				N-[(4R,7R,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C26H39N3O5/c1-6-7-24(30)27-20-10-11-22-21(13-20)26(32)28(4)15-23(33-5)17(2)14-29(18(3)16-34-22)25(31)12-19-8-9-19/h10-11,13,17-19,23H,6-9,12,14-16H2,1-5H3,(H,27,30)/t17-,18-,23+/m1/s1	C26H39N3O5	MQBPYFVBIBWVKN-PNCHPQGNSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C	473.606		chebi:24995		lincs	LSM-33976;	;formula	C26H39N3O5
chebi:1612				3-O-(3,6-anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate		3-O-(3,6-Anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate	C12H20O13S		chebi:37909		kegg	C04839;	;formula	C12H20O13S
chebi:61077				BML-210		Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1	339.43140	N-(2-aminophenyl)-N'-phenyoctanediamide	RFLHBLWLFUFFDZ-UHFFFAOYSA-N	InChI=1S/C20H25N3O2/c21-17-12-8-9-13-18(17)23-20(25)15-7-2-1-6-14-19(24)22-16-10-4-3-5-11-16/h3-5,8-13H,1-2,6-7,14-15,21H2,(H,22,24)(H,23,25)	N-(2-aminophenyl)-N'-phenyl-octanediamide	C20H25N3O2		chebi:35779		cas	537034-17-6;	;lincs	LSM-37001;	;pmid	14643318	16978604	15149697	15715470;	;formula	C20H25N3O2;	;reaxys	9430672
chebi:34332				3-Ethylphenol		3-Ethylphenol	3-Ethyl-phenol	CCc1cccc(O)c1	122.165	3-ethylphenol	C8H10O	InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3	HMNKTRSOROOSPP-UHFFFAOYSA-N				cas	620-17-7;	;kegg	C14386;	;hmdb	HMDB59873;	;pmid	24029555;	;formula	C8H10O
chebi:128466				(4S,7S)-4-(phenylmethyl)-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		CC(C)[C@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=CC=C3)N=N2	QOGRSGMMWNTNNL-SJLPKXTDSA-N	C19H26N4O2	342.436	InChI=1S/C19H26N4O2/c1-14(2)18-13-25-12-17-11-23(22-21-17)9-8-16(19(24)20-18)10-15-6-4-3-5-7-15/h3-7,11,14,16,18H,8-10,12-13H2,1-2H3,(H,20,24)/t16-,18-/m1/s1		chebi:24995		lincs	LSM-40020;	;formula	C19H26N4O2
chebi:84384				chondramide		chondramides		chebi:35213	chebi:63944		pmid	9790549	8557566	16793512	23959765	11169761;	;formula	
chebi:38235				solanapyrone B		InChI=1S/C18H24O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-9,11-13,17,19H,3-6,10H2,1-2H3/t11-,12+,13+,17+/m0/s1	304.38076	C18H24O4	YJHFAFJKTXEFDR-SFDCBXKLSA-N	3-(hydroxymethyl)-4-methoxy-6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2H-pyran-2-one	Solanapyrone E	[H][C@]12CCCC[C@@]1([H])[C@@H]([C@@H](C)C=C2)c1cc(OC)c(CO)c(=O)o1		chebi:38230		cas	88899-60-9;	;beilstein	4710795;	;formula	C18H24O4
chebi:77196				alpha-L-Fucp-(1->3)-[beta-D-Galp4F-(1->4)]-beta-D-GlcpNAc-OMe		4''-deoxyfluoro Le(x)OMe	methyl 4-deoxy-4-fluoro-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranoside	InChI=1S/C21H36FNO14/c1-6-12(27)14(29)16(31)20(33-6)37-18-11(23-7(2)26)19(32-3)35-9(5-25)17(18)36-21-15(30)13(28)10(22)8(4-24)34-21/h6,8-21,24-25,27-31H,4-5H2,1-3H3,(H,23,26)/t6-,8+,9+,10-,11+,12+,13-,14+,15+,16-,17+,18+,19+,20-,21-/m0/s1	alpha-L-Fuc-(1->3)-[beta-D-Gal4F-(1->4)]-beta-D-GlcNAc-OMe	545.50720	YWUXADJECGMFMP-ZVLVVNEPSA-N	methyl 4-deoxy-4-fluoro-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranoside	methyl 4-deoxy-4-fluoro-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminide	CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](F)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O	C21H36FNO14				pmid	24059473	23019441;	;formula	C21H36FNO14;	;reaxys	22800898
chebi:78146				trans-9-octadecenoyl-CoA		CCCCCCCC\\C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C39H68N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9E)-octadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	XDUHQPOXLUAVEE-MBEFLBOUSA-N	1031.98000	elaidoyl-CoA	(9E)-octadecenoyl CoA	(9E)-octadecenoyl-coenzyme	elaidoyl-coenzyme A	trans-9-octadecenoyl-coenzyme A	InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11+/t28-,32-,33-,34+,38-/m1/s1		chebi:51006		pmid	444549	3821403;	;formula	C39H68N7O17P3S
chebi:58422				chondroitin 4'-sulfate(2-)		H2O(C14H19NO14S)n	chondroitin 4'-sulfate		chebi:29067	chebi:58958		formula	H2O(C14H19NO14S)n
chebi:17266		chebi:21395		L-sorbose		L-xylo-hex-2-ulose	(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one	L-Sor	C6H12O6	L-sorbose	180.15590		chebi:27922		cas	87-79-6;	;wikipedia	Sorbose;	;reaxys	1724554;	;formula	C6H12O6;	;pmid	22735334
chebi:117975				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]-4-methoxybenzenesulfonamide		CC(C)C1=CN(N=N1)CC[C@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)OC	BQBXUVFZTSPBJE-KPFFTGBYSA-N	438.543	C20H30N4O5S	InChI=1S/C20H30N4O5S/c1-14(2)19-12-24(23-21-19)11-10-16-6-9-18(20(13-25)29-16)22-30(26,27)17-7-4-15(28-3)5-8-17/h4-5,7-8,12,14,16,18,20,22,25H,6,9-11,13H2,1-3H3/t16-,18+,20+/m1/s1				lincs	LSM-29424;	;formula	C20H30N4O5S
chebi:130852				[(1R,2aR,8bR)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone		420.545	WTXSGWSQTIWVGJ-SONWIMMPSA-N	C26H32N2O3	COC1=CC=CC=C1CN2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@@H]2CO)C(=O)C5CCCCC5	InChI=1S/C26H32N2O3/c1-31-24-14-8-5-11-19(24)15-27-22-16-28(26(30)18-9-3-2-4-10-18)21-13-7-6-12-20(21)25(22)23(27)17-29/h5-8,11-14,18,22-23,25,29H,2-4,9-10,15-17H2,1H3/t22-,23-,25+/m0/s1				lincs	LSM-42401;	;formula	C26H32N2O3
chebi:96182				LSM-7561		DRXNQUOVPOKVMH-HYFFOGBASA-N	C25H31FN4O4	InChI=1S/C25H31FN4O4/c1-5-6-18-11-21-23(27-12-18)34-22(16(2)13-30(24(21)32)17(3)15-31)14-29(4)25(33)28-20-9-7-19(26)8-10-20/h5-12,16-17,22,31H,13-15H2,1-4H3,(H,28,33)/t16-,17+,22-/m1/s1	470.537	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)NC3=CC=C(C=C3)F)C)[C@@H](C)CO				lincs	LSM-7561;	;formula	C25H31FN4O4
chebi:89698				L-Homocystine		268.356	4,4'-Dithiobis-2-amino-L-Butyric acid	[S-(R*,R*)]-4,4'-dithiobis-2-amino-Butanoic acid	4,4'-Dithiobis(2-aminobutyric acid)	4,4'-Dithiobis-2-amino-L-Butyrate	2-amino-4-{[(3S)-3-amino-3-carboxypropyl]disulfanyl}butanoic acid	C([C@@H](N)CCSSCCC(N)C(=O)O)(=O)O	[S-(R*,R*)]-4,4'-dithiobis-2-amino-Butanoate	ZTVZLYBCZNMWCF-ZBHICJROSA-N	InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6?/m0/s1	C8H16N2O4S2				cas	626-72-2;	;hmdb	HMDB00676;	;pmid	10471655	14732479	14264314	500809	8969644	7436540	11592966	16143442	16787765	2026685;	;formula	C8H16N2O4S2
chebi:9757				Tropicamide		Tropicamide	Mydriacyl (TN)	C17H20N2O2				cas	1508-75-4;	;kegg	D00397;	;formula	C17H20N2O2
chebi:109713				3-[2-(3-phenoxypropyl)-5-tetrazolyl]pyridine		PUNBVKNEVSHWHX-UHFFFAOYSA-N	281.313	InChI=1S/C15H15N5O/c1-2-7-14(8-3-1)21-11-5-10-20-18-15(17-19-20)13-6-4-9-16-12-13/h1-4,6-9,12H,5,10-11H2	C15H15N5O	C1=CC=C(C=C1)OCCCN2N=C(N=N2)C3=CN=CC=C3		chebi:35618		lincs	LSM-21141;	;formula	C15H15N5O
chebi:79843				Fluorofelbamate		256.23030	NC(=O)OCC(F)(COC(N)=O)c1ccccc1	ZCDHNOUTBZTCLP-UHFFFAOYSA-N	C11H13FN2O4	InChI=1S/C11H13FN2O4/c12-11(6-17-9(13)15,7-18-10(14)16)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,13,15)(H2,14,16)				cas	726-99-8;	;kegg	C15341;	;formula	C11H13FN2O4
chebi:16818		chebi:19785	chebi:10195	chebi:12782	chebi:22347		all-trans-pentaprenyl diphosphate		geranylfarnesyl diphosphate	InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17+,25-19+	518.56018	all-trans-geranylfarnesyl pyrophosphate	(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl trihydrogen diphosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O	all-trans-farnesylgeranyl diphosphate	2-trans,6-trans,10-trans,14-trans-geranylfarnesyl diphosphate	all-trans-Pentaprenyl diphosphate	JMVSBFJBMXQNJW-GIXZANJISA-N	C25H44O7P2	all-trans-geranylfarnesyl diphosphate	all-trans-farnesylgeranyl pyrophosphate	(2E,6E,10E,14E)-geranylfarnesyl diphosphate		chebi:53048		beilstein	6163199;	;kegg	C04217	C16689;	;formula	C25H44O7P2
chebi:119339				LSM-30788		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4C)C5=CC=CC=C5N2C)[C@@H](C)CO	IXIIOBNDFUZJEW-UQARTHHBSA-N	589.747	C33H39N3O5S	InChI=1S/C33H39N3O5S/c1-22-12-6-11-17-30(22)42(39,40)34(4)19-29-23(2)18-36(24(3)20-37)33(38)32-31(26-14-8-7-13-25(26)21-41-29)27-15-9-10-16-28(27)35(32)5/h6-17,23-24,29,37H,18-21H2,1-5H3/t23-,24+,29+/m1/s1		chebi:46867		lincs	LSM-30788;	;formula	C33H39N3O5S
chebi:32849				TEMPO		CC1(C)CCCC(C)(C)N1[O]	TEMPO	InChI=1S/C9H18NO/c1-8(2)6-5-7-9(3,4)10(8)11/h5-7H2,1-4H3	(2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl	156.24536	1,1,5,5-tetramethylpentamethylene nitroxide	C9H18NO	QYTDEUPAUMOIOP-UHFFFAOYSA-N	2,2,6,6-tetramethyl-1-piperidinyloxy	2,2,6,6-tetramethylpiperidinooxy radical				cas	2564-83-2;	;beilstein	1422418;	;formula	C9H18NO
chebi:104767				4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		QBUCHBBMZJBUJI-GBPOLFSSSA-N	InChI=1S/C26H40F3N3O5/c1-17-15-32(18(2)16-33)25(35)21-13-20(31-24(34)10-11-26(27,28)29)8-9-22(21)37-19(3)7-5-6-12-36-23(17)14-30-4/h8-9,13,17-19,23,30,33H,5-7,10-12,14-16H2,1-4H3,(H,31,34)/t17-,18-,19+,23+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CNC	C26H40F3N3O5	531.609		chebi:24995		lincs	LSM-16130;	;formula	C26H40F3N3O5
chebi:16010		chebi:44943	chebi:12157	chebi:2116	chebi:20624		5-oxoproline		5-oxoproline	Pyroglutamic acid	C5H7NO3	5-Pyrrolidone-2-carboxylic acid	InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)	129.11400	OC(=O)C1CCC(=O)N1	5-oxo-DL-proline	ODHCTXKNWHHXJC-UHFFFAOYSA-N	5-Oxoproline	2-pyrrolidone-5-carboxylic acid	Glp	5-OXOPROLINE	5-oxopyrrolidine-2-carboxylic acid	Pyroglutamate		chebi:46701	chebi:25801	chebi:74223		wikipedia	Pyroglutamic_acid;	;cas	149-87-1;	;formula	C5H7NO3;	;beilstein	82131;	;reaxys	82131;	;pmid	23217740	22770225	17439666
chebi:116283				1-(3-chlorophenyl)-3-pyridin-4-ylurea		C12H10ClN3O	InChI=1S/C12H10ClN3O/c13-9-2-1-3-11(8-9)16-12(17)15-10-4-6-14-7-5-10/h1-8H,(H2,14,15,16,17)	QGFXRTDUZHCUGA-UHFFFAOYSA-N	247.681	C1=CC(=CC(=C1)Cl)NC(=O)NC2=CC=NC=C2				lincs	LSM-27738;	;formula	C12H10ClN3O
chebi:38450				chromafenozide		chromafenozide	InChI=1S/C24H30N2O3/c1-15-12-16(2)14-18(13-15)23(28)26(24(4,5)6)25-22(27)20-9-10-21-19(17(20)3)8-7-11-29-21/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27)	394.50668	Cc1cc(C)cc(c1)C(=O)N(NC(=O)c1ccc2OCCCc2c1C)C(C)(C)C	N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methylchromane-6-carbohydrazide	C24H30N2O3	HPNSNYBUADCFDR-UHFFFAOYSA-N		chebi:38455		beilstein	10113703;	;cas	143807-66-3;	;kegg	C18515;	;formula	C24H30N2O3
chebi:65632				cimifoetiside A		782.95430	(23R,24S) cimicigenol 3-O-beta-D-glucopyranosyl-(1->3)-beta-D-xylopyranoside	InChI=1S/C41H66O14/c1-18-14-20-31(36(4,5)49)55-41(54-20)30(18)37(6)12-13-40-17-39(40)11-10-24(35(2,3)22(39)8-9-23(40)38(37,7)34(41)48)52-32-28(47)29(19(43)16-50-32)53-33-27(46)26(45)25(44)21(15-42)51-33/h18-34,42-49H,8-17H2,1-7H3/t18-,19-,20-,21-,22+,23+,24+,25-,26+,27-,28-,29+,30-,31+,32+,33+,34-,37-,38-,39-,40+,41+/m1/s1	(2S,4aR,5aS,7aR,7bR,8R,10R,11S,12aS,13R,13aS,13bR,15aR)-13-hydroxy-11-(2-hydroxypropan-2-yl)-1,1,7a,8,13a-pentamethyloctadecahydro-10,12a-epoxycyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]oxepin-2-yl 3-O-beta-D-glucopyranosyl-beta-D-xylopyranoside	C41H66O14	[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O[C@]8([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2	LANJQSWIMVURCX-CXSVBUCUSA-N		chebi:35681	chebi:26878		pmid	19280146;	;formula	C41H66O14
chebi:97775				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	565.582	RXVPCSLMNQSOJP-QJMRKGMQSA-N	InChI=1S/C28H34F3N3O6/c1-17-13-34(10-9-28(29,30)31)18(2)15-38-23-12-20(6-7-21(23)27(36)33(3)14-25(17)37-4)32-26(35)19-5-8-22-24(11-19)40-16-39-22/h5-8,11-12,17-18,25H,9-10,13-16H2,1-4H3,(H,32,35)/t17-,18-,25-/m1/s1	C28H34F3N3O6		chebi:24995		lincs	LSM-9154;	;formula	C28H34F3N3O6
chebi:36634		chebi:9789	chebi:22083		alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-beta-GlcNAc-(1->4)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer		Type B glycolipid	Gal-alpha1->3(Fuc-alpha1->2)Gal-beta1->4GlcNAc-beta1->3LacCer	C57H99N2O32R		chebi:24121	chebi:36642		kegg	C06130;	;formula	C57H99N2O32R
chebi:57737				D-xylulose 5-phosphate(2-)		D-xylulose 5-phosphate dianion	C5H9O8P	FNZLKVNUWIIPSJ-RFZPGFLSSA-L	OCC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O	InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/m1/s1	D-threo-pentos-2-ulose 5-phosphate	5-O-phosphonato-D-threo-pentos-2-ulose	228.09390	D-xylulose 5-phosphate	5-O-phosphonato-D-xylulose				beilstein	5752091;	;formula	C5H9O8P
chebi:60490		chebi:77665		magnesium 13(1)-oxoprotoporphyrin 13-monomethyl ester(1-)		Mg-13(1)-oxoprotoporphyrin 13-monomethyl ester	611.95000	COC(=O)CC(=O)c1c(C)c2C=C3C(C=C)=C(C)C4=[N+]3[Mg--]35n2c1C=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C4)n32)=[N+]51	InChI=1S/C35H34N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15H,1-2,10-11,16H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-3/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;	magnesium 13(1)-oxoprotoporphyrinate 13-monomethyl ester	{3-[18-(3-methoxy-3-oxopropanoyl)-3,7,12,17-tetramethyl-8,13-divinylporphyrin-2-yl-kappa(4)N(21),N(22),N(23),N(24)]propanoato(3-)}magnesate(1-)	IOQIILLGNAOXJE-JXBSUKTBSA-K	C35H31MgN4O5		chebi:35757		formula	C35H31MgN4O5	611.95000
chebi:74105				aldono-1,5-lactone		OCC1OC(=O)C(O)C(O)C1O	C6H10O6	PHOQVHQSTUBQQK-UHFFFAOYSA-N	InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2	178.14000		chebi:18946	chebi:22302		formula	C6H10O6
chebi:104835				4-(dimethylamino)-N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C29H50N4O7S/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-41(7,37)38)13-14-26(25)40-23(3)11-8-9-16-39-27(21)19-32(6)28(35)12-10-15-31(4)5/h13-14,17,21-23,27,30,34H,8-12,15-16,18-20H2,1-7H3/t21-,22+,23-,27-/m0/s1	MTZUJVYQNWSRMQ-GIRPNKPCSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	C29H50N4O7S	598.797		chebi:24995		lincs	LSM-16198;	;formula	C29H50N4O7S
chebi:27474		chebi:8660	chebi:26412		pyrethrin II		372.45472	InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1	VJFUPGQZSXIULQ-XIGJTORUSA-N	(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate	Pyrethrin II	COC(=O)C(\\C)=C\\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\\C=C/C=C)=C2C)C1(C)C	C22H28O5		chebi:39098		beilstein	2179753;	;cas	121-29-9;	;kegg	C09894;	;knapsack	C00003057;	;formula	C22H28O5
chebi:79248				(3R,15R)-3,15-dihydroxypalmitic acid		(R,R)-3,15-dihydroxyhexadecanoic acid	(R,R)-3,15-dihydroxypalmitic acid	C[C@@H](O)CCCCCCCCCCC[C@@H](O)CC(O)=O	(3R,15R)-3,15-dihydroxyhexadecanoic acid	C16H32O4	288.42290	InChI=1S/C16H32O4/c1-14(17)11-9-7-5-3-2-4-6-8-10-12-15(18)13-16(19)20/h14-15,17-18H,2-13H2,1H3,(H,19,20)/t14-,15-/m1/s1	IGEZKJDTCCZVOD-HUUCEWRRSA-N		chebi:15904	chebi:61355	chebi:78954	chebi:35972		formula	C16H32O4
chebi:30625				molybdenum trifluoride		FASQHUUAEIASQS-UHFFFAOYSA-K	F[Mo](F)F	molybdenum(3+) fluoride	[MoF3]	152.93521	InChI=1S/3FH.Mo/h3*1H;/q;;;+3/p-3	F3Mo	molybdenum(III) fluoride	molybdenum trifluoride	MoF3				cas	20193-58-2;	;gmelin	100825;	;formula	F3Mo;	;molbase	418
chebi:131566				3'-L-histidyl-AMP		RFYALXSQLZNRJP-OPYVMVOTSA-N	InChI=1S/C16H21N8O8P/c17-8(1-7-2-19-4-20-7)16(26)32-12-9(3-30-33(27,28)29)31-15(11(12)25)24-6-23-10-13(18)21-5-22-14(10)24/h2,4-6,8-9,11-12,15,25H,1,3,17H2,(H,19,20)(H2,18,21,22)(H2,27,28,29)/t8-,9+,11+,12+,15+/m0/s1	3'-O-L-histidyladenosine 5'-(dihydrogen phosphate)	C16H21N8O8P	3'-O-L-histidyladenosine 5'-monophosphate	3'-histidyl-AMP	NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CC=4N=CNC4)N)=O)[C@H]3O	484.361	3'-O-L-histidyl-AMP	3'-O-histidyl-AMP		chebi:37096	chebi:84076	chebi:46874		formula	C16H21N8O8P
chebi:68357				25-hydroxy-3-epidehydrotumulosic acid		500.70980	GDIGQYHXIOMOQU-NEAGZGJDSA-N	C31H48O5	InChI=1S/C31H48O5/c1-18(28(4,5)36)9-10-19(26(34)35)25-22(32)17-31(8)21-11-12-23-27(2,3)24(33)14-15-29(23,6)20(21)13-16-30(25,31)7/h11,13,19,22-25,32-33,36H,1,9-10,12,14-17H2,2-8H3,(H,34,35)/t19-,22-,23+,24-,25+,29-,30-,31+/m1/s1	CC(C)(O)C(=C)CC[C@H]([C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C)C(O)=O	(3alpha,16alpha)-3,16,25-trihydroxy-24-methylidenelanosta-7,9(11)-dien-21-oic acid		chebi:26878	chebi:35681	chebi:25384		reaxys	7319170;	;formula	C31H48O5;	;pmid	21250700
chebi:74149				(17Z)-hexacosenoyl-CoA		1144.19300	C47H84N7O17P3S	ximenoyl-coenzyme A	ximenoyl-CoA	5'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(17Z)-hexacos-15-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(17Z)-hexacosenoyl-coenzyme A	CCCCCCCC\\C=C/CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	JVXVVYLDZADSQX-UNLUTKPOSA-N	InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h11-12,34-36,40-42,46,57-58H,4-10,13-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b12-11-/t36-,40-,41-,42+,46-/m1/s1		chebi:61910	chebi:51006		formula	C47H84N7O17P3S
chebi:4925				Eupacunoxin		C22H28O8	InChI=1S/C22H28O8/c1-10-7-18(29-21(26)22(6)13(4)30-22)19-12(3)20(25)28-17(19)8-11(2)16(9-15(10)24)27-14(5)23/h7-8,13,15-19,24H,3,9H2,1-2,4-6H3/b10-7-,11-8-/t13-,15+,16+,17-,18-,19+,22-/m1/s1	Eupacunoxin	QGXSKKOWDFZPIV-CXDYXSGLSA-N	420.454	C[C@H]1O[C@@]1(C)C(=O)O[C@@H]1\\C=C(C)/[C@@H](O)C[C@H](OC(C)=O)\\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12		chebi:73011		cas	33853-88-2;	;kegg	C09429;	;knapsack	C00003268;	;formula	C22H28O8
chebi:52865				LDS 751(1+)		6-(dimethylamino)-2-{4-[4-(dimethylamino)phenyl]buta-1,3-dien-1-yl}-1-ethylquinolinium	BCVRWZODRSBEQZ-UHFFFAOYSA-N	InChI=1S/C25H30N3/c1-6-28-23(16-13-21-19-24(27(4)5)17-18-25(21)28)10-8-7-9-20-11-14-22(15-12-20)26(2)3/h7-19H,6H2,1-5H3/q+1	LDS 751 cation	C25H30N3	372.52580	[H]C(C=C([H])c1ccc2cc(ccc2[n+]1CC)N(C)C)=Cc1ccc(cc1)N(C)C		chebi:32876		formula	C25H30N3
chebi:110895				1-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		InChI=1S/C34H46N4O5/c1-23-20-38(24(2)22-39)33(40)29-19-27(35-34(41)36-30-15-10-13-26-12-6-7-14-28(26)30)16-17-31(29)43-25(3)11-8-9-18-42-32(23)21-37(4)5/h6-7,10,12-17,19,23-25,32,39H,8-9,11,18,20-22H2,1-5H3,(H2,35,36,41)/t23-,24+,25+,32-/m1/s1	590.754	HBVPERRGRWZCML-FLWJLJKUSA-N	C34H46N4O5	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-22339;	;formula	C34H46N4O5
chebi:129945				(6S,7S,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		431.528	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CN=CC=C5	C26H29N3O3	YYSUXJFSBKSHET-PLXFJCCSSA-N	InChI=1S/C26H29N3O3/c30-17-23-26(21-10-8-20(9-11-21)19-6-2-1-3-7-19)22-15-28(16-25(32)29(22)23)24(31)13-18-5-4-12-27-14-18/h4-6,8-12,14,22-23,26,30H,1-3,7,13,15-17H2/t22-,23-,26+/m1/s1				lincs	LSM-41496;	;formula	C26H29N3O3
chebi:92304				2-(3,4-dichlorophenyl)-N-methyl-N-[2-(1-pyrrolidinyl)ethyl]ethanamine		ASGIQUHBAVIOTI-UHFFFAOYSA-N	301.255	C15H22Cl2N2	CN(CCC1=CC(=C(C=C1)Cl)Cl)CCN2CCCC2	InChI=1S/C15H22Cl2N2/c1-18(10-11-19-7-2-3-8-19)9-6-13-4-5-14(16)15(17)12-13/h4-5,12H,2-3,6-11H2,1H3		chebi:32877		lincs	LSM-2367;	;formula	C15H22Cl2N2
chebi:119678				N-[[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)[C@@H](C)CO	604.781	InChI=1S/C30H40N2O7S2/c1-22-19-32(23(2)21-33)41(36,37)30-17-16-25(13-9-12-24-10-5-6-11-24)18-27(30)39-28(22)20-31(3)40(34,35)29-15-8-7-14-26(29)38-4/h7-8,14-18,22-24,28,33H,5-6,10-12,19-21H2,1-4H3/t22-,23-,28+/m0/s1	C30H40N2O7S2	LUSCQGWIOGZNHP-UXWDXCIHSA-N		chebi:35358		lincs	LSM-31123;	;formula	C30H40N2O7S2
chebi:62526				(2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol(1+)		aminopentol(1+)	CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+]	406.62020	C22H48NO5	(2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol	UWWVLQOLROBFTD-GADKELDLSA-O	InChI=1S/C22H47NO5/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-22,24-28H,5-14,23H2,1-4H3/p+1/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1	(2S,3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-aminium	HFB1(1+)				metacyc	CPD-13182;	;formula	C22H48NO5;	;pmid	19922747
chebi:18505				(1->3)-beta-D-galactopyranan		(1->3)-beta-D-galactopyranan	(1->3)-beta-D-galactan		chebi:37165		kegg	C07283
chebi:68787				rubrorotiorin		(6aS)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-6a-methyl-6H-furo[2,3-h]isochromene-6,8(6aH)-dione	414.87900	C23H23ClO5	QJSWSNAZIVGTFZ-NPQXMUAYSA-N	InChI=1S/C23H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-28-15)19-18(14(4)25)22(27)29-23(19,5)21(26)20(16)24/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,23-/m0/s1	CC[C@H](C)\\C=C(C)\\C=C\\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(C)=O)=C3C2=CO1		chebi:37581	chebi:51867	chebi:51689		cas	28763-04-4;	;chemspider	10176672;	;pmid	16792406;	;formula	C23H23ClO5;	;reaxys	15840539
chebi:7959		chebi:469179		D-penicillamine		3-sulfanyl-D-valine	3-mercapto-D-valine	Cuprimine	D-(-)-penicillamine	(-)-penicillamine	PA	Depen	(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid	CC(C)(S)[C@@H](N)C(O)=O	penicillamine	C5H11NO2S	penicillaminum	VVNCNSJFMMFHPL-VKHMYHEASA-N	149.21100	(S)-2-amino-3-mercapto-3-methylbutanoic acid	(S)-3,3-dimethylcysteine	InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1	D-beta,beta-dimethylcysteine	D-Penamine	penicilamina		chebi:50868		wikipedia	Penicillamine;	;cas	52-67-5;	;pdbechem	LEI;	;kegg	D00496	C07418;	;hmdb	HMDB14997;	;formula	C5H11NO2S;	;beilstein	1722375;	;drugbank	DB00859;	;pmid	22169274	22683336	1709917	18570451	19904729	22076732	23375251	23200399	7196231	13793949	21989991	2420897	23342748	16736232	10408968	22151785;	;reaxys	1722375
chebi:78232				1-acylglycero-3-phospho-1-inositol(1-)		OC(COC([*])=O)COP([O-])(=O)OC1C(O)C(O)C(O)C(O)C1O	C10H17O12PR		chebi:78234		formula	C10H17O12PR
chebi:107761				N-(4-methylphenyl)-2-pyridin-4-yl-4-quinazolinamine		CC1=CC=C(C=C1)NC2=NC(=NC3=CC=CC=C32)C4=CC=NC=C4	C20H16N4	SMWKEUKJWUQZTR-UHFFFAOYSA-N	312.369	InChI=1S/C20H16N4/c1-14-6-8-16(9-7-14)22-20-17-4-2-3-5-18(17)23-19(24-20)15-10-12-21-13-11-15/h2-13H,1H3,(H,22,23,24)				lincs	LSM-19138;	;formula	C20H16N4
chebi:31658				Glyclopyramide		Glyclopyramide	C11H14ClN3O3S				cas	631-27-6;	;kegg	D01799;	;formula	C11H14ClN3O3S
chebi:96956				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)N=N2)[C@H](C)CO	InChI=1S/C23H35N5O5S/c1-17-7-9-21(10-8-17)34(31,32)26(4)14-22-18(2)12-28(19(3)15-29)23(30)6-5-11-27-13-20(16-33-22)24-25-27/h7-10,13,18-19,22,29H,5-6,11-12,14-16H2,1-4H3/t18-,19+,22+/m0/s1	C23H35N5O5S	493.621	DGDOMSZWPVXBGZ-NNMXDRDESA-N		chebi:24995		lincs	LSM-8335;	;formula	C23H35N5O5S
chebi:78062				octacosatetraenoate		[O-]C([*])=O	C28H47O2	415.6716		chebi:76567	chebi:58950		formula	C28H47O2
chebi:64976		chebi:68695		ergosteryl palmitate		ergosterol hexadecanoate	InChI=1S/C44H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h22-25,33-35,37,39-41H,8-21,26-32H2,1-7H3/b23-22+/t34-,35+,37-,39+,40-,41-,43-,44+/m0/s1	(22E)-ergosta-5,7,22-trien-3beta-yl hexadecanoate	OJDWINNMESMCGK-NXCSPJMSSA-N	635.05720	(3beta,22E)-ergosta-5,7,22-trien-3-yl palmitate	ergosteryl palmitate	[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)\\C=C\\[C@H](C)C(C)C	C44H74O2	ergosteryl hexadecanoate	(22E)-ergosta-5,7,22-trien-3beta-yl palmitate	ergosterol palmitate		chebi:52320		cas	3992-98-1;	;reaxys	3186977;	;formula	C44H74O2;	;pmid	12357398	22004007	16745208
chebi:117073				LSM-28520		287.311	CC1(CC(=O)C(C(=O)C1)C=NC2=CC=CC=C2C(=O)O)C	C16H17NO4	InChI=1S/C16H17NO4/c1-16(2)7-13(18)11(14(19)8-16)9-17-12-6-4-3-5-10(12)15(20)21/h3-6,9,11H,7-8H2,1-2H3,(H,20,21)	QICUJNDCYAGOBK-UHFFFAOYSA-N		chebi:22723		lincs	LSM-28520;	;formula	C16H17NO4
chebi:116238				N-(4-methylcyclohexyl)-1-(2-pyrazinyl)-4-piperidinecarboxamide		302.415	C17H26N4O	CC1CCC(CC1)NC(=O)C2CCN(CC2)C3=NC=CN=C3	InChI=1S/C17H26N4O/c1-13-2-4-15(5-3-13)20-17(22)14-6-10-21(11-7-14)16-12-18-8-9-19-16/h8-9,12-15H,2-7,10-11H2,1H3,(H,20,22)	BHLZLWCQTVYCJE-UHFFFAOYSA-N		chebi:48592		lincs	LSM-27693;	;formula	C17H26N4O
chebi:48273				rizatriptan		CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12	N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]-ethanamine	rizatriptan	ULFRLSNUDGIQQP-UHFFFAOYSA-N	InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3	C15H19N5	risatriptan	269.34506	N,N-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indole-3-ethanamine	MK 462 free base	N,N-dimethyl-2-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine	rizatriptanum				wikipedia	Rizatriptan;	;cas	144034-80-0;	;lincs	LSM-3691;	;formula	C15H19N5;	;beilstein	7078976;	;drugbank	DB00953
chebi:72021				N-(2-hydroxyoctacosanoyl)sphinganine		Cer(d18:0/28:0(2OH))	CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC	InChI=1S/C46H93NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45(50)46(51)47-43(42-48)44(49)40-38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-45,48-50H,3-42H2,1-2H3,(H,47,51)/t43-,44+,45?/m0/s1	DHC-B' 18:0/28:0	C46H93NO4	N-(2-hydroxyoctacosanoyl)dihydrosphingosine	KWLJTHDIISJBQT-ZWBBIZCESA-N	724.23490	N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyoctacosanamide		chebi:83247		formula	C46H93NO4
chebi:88407				(Z)-1,3-Octadiene		C8H12	RRKODOZNUZCUBN-HSFFGMMNSA-N	(1Z,3E)-cycloocta-1,3-diene	InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-4H,5-8H2/b3-1-,4-2+	C=1(C(=C(CCCCC1[H])[H])[H])[H]	108.181				hmdb	HMDB61897;	;pmid	24421258	12003532;	;formula	C8H12
chebi:68172				henricine B		InChI=1S/C22H28O6/c1-13(12-28-15(3)23)14(2)22(16-6-8-18(24)20(10-16)26-4)17-7-9-19(25)21(11-17)27-5/h6-11,13-14,22,24-25H,12H2,1-5H3	C22H28O6	QERLLOLWIRILQQ-UHFFFAOYSA-N	COc1cc(ccc1O)C(C(C)C(C)COC(C)=O)c1ccc(O)c(OC)c1	388.45410				pmid	21627109;	;formula	C22H28O6
chebi:89802				DG(20:3(8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/0:0)		LFSURXDQRGYOPC-PWCDXBRGSA-N	1-Homo-g-linolenoyl-2-meadoyl-sn-glycerol	Diacylglycerol(40:6)	1-Homo-gamma-linolenoyl-2-meadoyl-sn-glycerol	Diacylglycerol	Diglyceride	InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23-26,30,32,41,44H,3-10,12,14-16,21-22,27-29,31,33-40H2,1-2H3/b13-11-,19-17-,20-18-,25-23-,26-24-,32-30-/t41-/m0/s1	Diacylglycerol(20:3/20:3)	DG(20:3/20:3)	DG(40:6)	DG(20:3n6/20:3n9)	DAG(20:3n6/20:3n9)	Diacylglycerol(20:3n6/20:3n9)	DAG(20:3/20:3)	(2S)-1-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate	DAG(20:3w6/20:3w9)	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])O	Diacylglycerol(20:3w6/20:3w9)	669.030	DAG(40:6)	DG(20:3w6/20:3w9)	C43H72O5		chebi:18035		hmdb	HMDB07487;	;pmid	20671299;	;formula	C43H72O5
chebi:96957				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)8-5-9-31-13-21(28-29-31)16-35-22(17)14-30(3)12-19-6-4-7-20(10-19)24(25,26)27/h4,6-7,10,13,17-18,22,33H,5,8-9,11-12,14-16H2,1-3H3/t17-,18+,22-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)N=N2)[C@@H](C)CO	C24H34F3N5O3	497.555	KWAFQNIHTBJTFB-KGVIQGDOSA-N		chebi:24995		lincs	LSM-8336;	;formula	C24H34F3N5O3
chebi:122780				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenoxybenzamide		C30H35N3O5	InChI=1S/C30H35N3O5/c1-20-17-31-21(2)19-37-27-16-23(13-14-26(27)30(35)33(3)18-28(20)36-4)32-29(34)22-9-8-12-25(15-22)38-24-10-6-5-7-11-24/h5-16,20-21,28,31H,17-19H2,1-4H3,(H,32,34)/t20-,21-,28+/m0/s1	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C	XTWYRSBCEBGZBY-YHGPEZAFSA-N	517.617		chebi:35618		lincs	LSM-34223;	;formula	C30H35N3O5
chebi:107503				5-bromo-N-(cycloheptylideneamino)-2-furancarboxamide		LTGPLPDAYODTGM-UHFFFAOYSA-N	C12H15BrN2O2	C1CCCC(=NNC(=O)C2=CC=C(O2)Br)CC1	InChI=1S/C12H15BrN2O2/c13-11-8-7-10(17-11)12(16)15-14-9-5-3-1-2-4-6-9/h7-8H,1-6H2,(H,15,16)	299.164		chebi:36055		lincs	LSM-18858;	;formula	C12H15BrN2O2
chebi:65550				calabricoside A		quercetin-3-O-[alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside]-7-O-beta-D-glucopyranoside	[H][C@]1(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](OC[C@H](O)[C@@H]1O)Oc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1	3-{[2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside	InChI=1S/C32H38O20/c1-9-19(38)23(42)25(44)30(47-9)52-29-20(39)15(37)8-46-32(29)51-28-22(41)18-14(36)5-11(48-31-26(45)24(43)21(40)17(7-33)50-31)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3/t9-,15-,17+,19-,20-,21+,23+,24-,25+,26+,29+,30-,31+,32-/m0/s1	PIVQUVFXPIBUOI-YTWWQYEOSA-N	C32H38O20	3-{[2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one	742.63210		chebi:22798		chemspider	9051656;	;reaxys	8891791;	;formula	C32H38O20;	;pmid	11473436
chebi:122559				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		C28H40N4O4S	BRQCDNWRPXIVHI-DFIYOIEZSA-N	528.709	InChI=1S/C28H40N4O4S/c1-19-15-32(17-26-29-12-13-37-26)20(2)18-36-24-11-10-22(30-27(33)21-8-6-5-7-9-21)14-23(24)28(34)31(3)16-25(19)35-4/h10-14,19-21,25H,5-9,15-18H2,1-4H3,(H,30,33)/t19-,20+,25-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4		chebi:24995		lincs	LSM-34002;	;formula	C28H40N4O4S
chebi:83653				(R)-metolachlor OXA		LNOOSYCKMKZOJB-LLVKDONJSA-N	279.33150	{(2-ethyl-6-methylphenyl)[(2R)-1-methoxypropan-2-yl]amino}(oxo)acetic acid	C15H21NO4	CCc1cccc(C)c1N([C@H](C)COC)C(=O)C(O)=O	InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)/t11-/m1/s1		chebi:83652		formula	C15H21NO4
chebi:27488		chebi:1334	chebi:19840		3'-amino-3'-deoxy-AMP		C10H15N6O6P	3'-amino-3'-deoxy-AMP	3'-Amino-3'-deoxy-AMP				kegg	C07026;	;formula	C10H15N6O6P
chebi:74426				(10Z,13Z,16Z)-3-oxodocosatrienoyl-CoA(4-)		3-oxo-C22:3(omega-6)-CoA(4-)	InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,29-30,32,36-38,42,54-55H,4-7,10,13,16-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b9-8-,12-11-,15-14-/t32-,36-,37-,38+,42-/m1/s1	(10Z,13Z,16Z)-3-oxodocosatrienoyl-coenzyme A(4-)	(10Z,13Z,16Z)-3-ketodocosatrienoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] diphosphate}	C43H66N7O18P3S	3-oxo-(10Z,13Z,16Z)-docosatrienoyl-CoA(4-)	(10Z,13Z,16Z)-3-ketodocosatrienoyl-coenzyme A(4-)	GPKHWNMCLWDFOL-VCMLSESPSA-J	1094.00700	3-oxo-(10Z,13Z,16Z)-docosatrienoyl-CoA	3-keto-(10Z,13Z,16Z)-docosatrienoyl-CoA(4-)	CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:57347		formula	C43H66N7O18P3S
chebi:111726				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@@H]1CNC)[C@H](C)CO	COTDYGDWXSSLGS-OGHNNQOOSA-N	375.463	C20H29N3O4	InChI=1S/C20H29N3O4/c1-12-10-23(13(2)11-24)20(26)15-5-4-6-16(22-19(25)14-7-8-14)18(15)27-17(12)9-21-3/h4-6,12-14,17,21,24H,7-11H2,1-3H3,(H,22,25)/t12-,13+,17+/m0/s1				lincs	LSM-23140;	;formula	C20H29N3O4
chebi:15949		chebi:14181	chebi:4643	chebi:23840		diphthamide		C[N+](C)(C)[C@@H](CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(N)=O	FOOBQHKMWYGHCE-UWVGGRQHSA-O	2-[(3R)-3-carbamoyl-3-(trimethylammonio)propyl]-L-histidine	C13H24N5O3	Diphthamide	(2S)-1-amino-4-{4-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl}-N,N,N-trimethyl-1-oxobutan-2-aminium	InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10-/m0/s1	298.36080	2-(3-Carboxyamido-3-(trimethylammonio)propyl)histidine		chebi:35267		wikipedia	Diphthamide;	;drugbank	DB03223;	;kegg	C01803;	;formula	C13H24N5O3;	;cas	75645-22-6
chebi:120429				1-[[4-[(4-fluorophenyl)methyl]-5-thieno[3,2-b]pyrrolyl]-oxomethyl]-N-(2-furanylmethyl)-4-piperidinecarboxamide		InChI=1S/C25H24FN3O3S/c26-19-5-3-17(4-6-19)16-29-21-9-13-33-23(21)14-22(29)25(31)28-10-7-18(8-11-28)24(30)27-15-20-2-1-12-32-20/h1-6,9,12-14,18H,7-8,10-11,15-16H2,(H,27,30)	MBQKISRWBNFPED-UHFFFAOYSA-N	465.542	C1CN(CCC1C(=O)NCC2=CC=CO2)C(=O)C3=CC4=C(N3CC5=CC=C(C=C5)F)C=CS4	C25H24FN3O3S				lincs	LSM-31872;	;formula	C25H24FN3O3S
chebi:101161				N-[(3,5-difluorophenyl)methyl]-2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]acetamide		CXBDXCVDLXJCMX-AABGKKOBSA-N	C23H24F5N3O4	InChI=1S/C23H24F5N3O4/c24-15-7-13(8-16(25)9-15)11-29-21(33)10-18-5-6-19(20(12-32)35-18)31-22(34)30-17-3-1-14(2-4-17)23(26,27)28/h1-4,7-9,18-20,32H,5-6,10-12H2,(H,29,33)(H2,30,31,34)/t18-,19+,20+/m1/s1	501.447	C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCC2=CC(=CC(=C2)F)F)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F				lincs	LSM-12530;	;formula	C23H24F5N3O4
chebi:108419				3-(4-fluoroanilino)-1-(3-nitrophenyl)-1-propanone		AEXQSORQCYRTJF-UHFFFAOYSA-N	C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CCNC2=CC=C(C=C2)F	288.274	C15H13FN2O3	InChI=1S/C15H13FN2O3/c16-12-4-6-13(7-5-12)17-9-8-15(19)11-2-1-3-14(10-11)18(20)21/h1-7,10,17H,8-9H2		chebi:76224		lincs	LSM-19795;	;formula	C15H13FN2O3
chebi:118141				N-[2-[(2R,5R,6R)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide		PYWNIQJEFPCHIF-RKVPGOIHSA-N	C20H27N3O6	405.446	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)C2CC2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	InChI=1S/C20H27N3O6/c24-10-18-15(5-4-14(29-18)7-8-21-19(25)12-1-2-12)23-20(26)22-13-3-6-16-17(9-13)28-11-27-16/h3,6,9,12,14-15,18,24H,1-2,4-5,7-8,10-11H2,(H,21,25)(H2,22,23,26)/t14-,15-,18+/m1/s1				lincs	LSM-29590;	;formula	C20H27N3O6
chebi:129300				(2S,3S)-2-(hydroxymethyl)-1-[oxo(pyridin-4-yl)methyl]-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		C22H26N4O3	InChI=1S/C22H26N4O3/c1-2-10-24-21(29)25-14-22(15-25)19(16-6-4-3-5-7-16)18(13-27)26(22)20(28)17-8-11-23-12-9-17/h3-9,11-12,18-19,27H,2,10,13-15H2,1H3,(H,24,29)/t18-,19+/m1/s1	CCCNC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)C3=CC=NC=C3)CO)C4=CC=CC=C4	394.468	BPXDWACVEOBODR-MOPGFXCFSA-N				lincs	LSM-40851;	;formula	C22H26N4O3
chebi:127662				1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		679.771	InChI=1S/C34H48F3N5O6/c1-21(2)38-32(45)39-27-14-15-29-28(17-27)31(44)42(23(4)20-43)18-22(3)30(47-16-8-7-9-24(5)48-29)19-41(6)33(46)40-26-12-10-25(11-13-26)34(35,36)37/h10-15,17,21-24,30,43H,7-9,16,18-20H2,1-6H3,(H,40,46)(H2,38,39,45)/t22-,23+,24-,30-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F	C34H48F3N5O6	IGYTWTPNUQKVPY-PUMORYBASA-N		chebi:24995		lincs	LSM-39219;	;formula	C34H48F3N5O6
chebi:27420		chebi:23714	chebi:4535		Diferulic acid		diferulic acid	C20H18O8	386.353	InChI=1S/C20H18O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h3-10,25-26H,1-2H3,(H,21,22)(H,23,24)/b5-3+,6-4+	COc1cc(cc(c1O)-c1cc(cc(OC)c1O)\\C=C\\C(O)=O)\\C=C\\C(O)=O	Diferulic acid	LBQZVWQOPFFQJI-GGWOSOGESA-N		chebi:17620		cas	436-96-4;	;kegg	C10446;	;knapsack	C00002734;	;formula	C20H18O8
chebi:5187				Fulvine		Fulvine	309.358	InChI=1S/C16H23NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h4,9-10,12-13,20H,5-8H2,1-3H3/t9-,10+,12-,13-,16+/m1/s1	PSUFRPOAICRSTC-ZLGRWFNRSA-N	C[C@@H]1C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@H](C)[C@@]1(C)O)[C@@H]23	C16H23NO5				cas	6029-87-4;	;kegg	C10304;	;knapsack	C00002087;	;formula	C16H23NO5
chebi:114583				2-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide		354.361	InChI=1S/C18H18N4O4/c1-11(21-22-18(24)13-4-2-3-5-14(13)19)8-17(23)20-12-6-7-15-16(9-12)26-10-25-15/h2-7,9H,8,10,19H2,1H3,(H,20,23)(H,22,24)	CC(=NNC(=O)C1=CC=CC=C1N)CC(=O)NC2=CC3=C(C=C2)OCO3	C18H18N4O4	MGBSYVGOLVTBCY-UHFFFAOYSA-N		chebi:22495		lincs	LSM-26045;	;formula	C18H18N4O4
chebi:57757				D-threonine zwitterion		C4H9NO3	D-threonine	119.11920	AYFVYJQAPQTCCC-STHAYSLISA-N	C[C@H](O)[C@@H]([NH3+])C([O-])=O	InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1	(2R,3S)-2-azaniumyl-3-hydroxybutanoate		chebi:59871		formula	C4H9NO3
chebi:97945				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-morpholin-4-ylethanone		InChI=1S/C27H35N3O5/c31-23-17-30(16-20-2-1-3-22(14-20)21-6-8-28-9-7-21)25-5-4-24(35-26(25)19-34-18-23)15-27(32)29-10-12-33-13-11-29/h1-3,6-9,14,23-26,31H,4-5,10-13,15-19H2/t23-,24+,25+,26-/m1/s1	C27H35N3O5	VMOCTUISBGPURH-KEVKATSASA-N	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC=CC(=C3)C4=CC=NC=C4)O)O[C@@H]1CC(=O)N5CCOCC5	481.585				lincs	LSM-9324;	;formula	C27H35N3O5
chebi:109344				2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]-1-phenylethanone		UTCSFZAWSRTXFH-UHFFFAOYSA-N	CCN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC(=O)C4=CC=CC=C4	InChI=1S/C19H16N4OS/c1-2-23-15-11-7-6-10-14(15)17-18(23)20-19(22-21-17)25-12-16(24)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3	348.423	C19H16N4OS		chebi:76224		lincs	LSM-20742;	;formula	C19H16N4OS
chebi:121152				LSM-32595		InChI=1S/C25H24N2O7/c1-5-33-18-10-9-15(13-19(18)32-4)22-21(23(28)16-7-6-8-17(12-16)31-3)24(29)25(30)27(22)20-11-14(2)34-26-20/h6-13,21-22H,5H2,1-4H3	C25H24N2O7	HWGYYABNNKXDNQ-UHFFFAOYSA-N	464.468	CCOC1=C(C=C(C=C1)C2C(C(=O)C(=O)N2C3=NOC(=C3)C)C(=O)C4=CC(=CC=C4)OC)OC		chebi:76224		lincs	LSM-32595;	;formula	C25H24N2O7
chebi:69990				Mammea A/AA		mammeisin	JIFOADIANOIMSK-UHFFFAOYSA-N	5,7-Dihydroxy-8-(3-methyl-but-2-enyl)-6-(3-methyl-butyryl)-4-phenyl-chromen-2-one	406.47090	InChI=1S/C25H26O5/c1-14(2)10-11-17-23(28)22(19(26)12-15(3)4)24(29)21-18(13-20(27)30-25(17)21)16-8-6-5-7-9-16/h5-10,13,15,28-29H,11-12H2,1-4H3	C25H26O5	CC(C)CC(=O)c1c(O)c(CC=C(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O				cas	18483-64-2;	;kegg	C09275;	;knapsack	C00002482;	;formula	C25H26O5;	;pmid	21214226
chebi:113471				1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea		HFDOIJULVRDPRU-UFPGJGBJSA-N	C28H43N7O4	541.687	InChI=1S/C28H43N7O4/c1-21-16-35(22(2)19-36)27(37)8-7-15-34-17-24(30-31-34)20-39-26(21)18-32(3)28(38)29-23-9-11-25(12-10-23)33-13-5-4-6-14-33/h9-12,17,21-22,26,36H,4-8,13-16,18-20H2,1-3H3,(H,29,38)/t21-,22+,26+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-24878;	;formula	C28H43N7O4
chebi:65385				alisiaquinol		[H][C@@]12[C@]3(C)CCC[C@]1(C)c1cc4c(O)ccc(O)c4cc1C(=O)[C@]2(O)OC3	OBXVUUWPKYYYBL-NCYKPQTJSA-N	C21H22O5	InChI=1S/C21H22O5/c1-19-6-3-7-20(2)14-9-12-11(15(22)4-5-16(12)23)8-13(14)17(24)21(25,18(19)20)26-10-19/h4-5,8-9,18,22-23,25H,3,6-7,10H2,1-2H3/t18-,19-,20-,21+/m1/s1	354.39640	(3aS,5aR,12bS,12cS)-5a,8,11-trihydroxy-3a,12b-dimethyl-1,2,3,3a,4,5a,12b,12c-octahydro-6H-tetrapheno[5,4-bc]furan-6-one		chebi:3992	chebi:59780		reaxys	19205151;	;formula	C21H22O5;	;pmid	18512987
chebi:15915		chebi:13226	chebi:2347	chebi:20844		ADP-L-glycero-D-manno-heptose		[H][C@@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	ADP-L-glycero-D-manno-heptose	InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17?/m0/s1	adenine 5'-[3-(L-glycero-D-manno-heptopyranosyl) dihydrogen diphosphate]	619.36790	C17H27N5O16P2	KMSFWBYFWSKGGR-XRLZOAFQSA-N		chebi:20847		kegg	C06398;	;formula	C17H27N5O16P2
chebi:74666				(12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA		(12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-coenzyme A	3-oxo-all-cis-(omega-3)-tetracosatetraenoyl-CoA	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(12Z,15Z,18Z,21Z)-3-ketotetracosatetraenoyl-CoA	InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,31-32,34,38-40,44,56-57H,4,7,10,13,16-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b6-5-,9-8-,12-11-,15-14-/t34-,38-,39-,40+,44-/m1/s1	C45H72N7O18P3S	1124.07600	(12Z,15Z,18Z,21Z)-3-ketotetracosatetraenoyl-coenzyme A	3-oxo-C24:4(omega-3)-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(12Z,15Z,18Z,21Z)-3-oxotetracosa-12,15,18,21-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}	HPMVBGKWFWCZAY-LEAJHPDKSA-N		chebi:15489	chebi:61910	chebi:51006		formula	C45H72N7O18P3S
chebi:95626				N-[[(2R,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@H]1CN(C)C(=O)CC3=CC=NC=C3)[C@@H](C)CO	XXZIILLLBOPLBY-KCESLBEFSA-N	480.557	C26H32N4O5	InChI=1S/C26H32N4O5/c1-17-14-30(18(2)16-31)26(34)22-11-21(6-5-19(3)32)13-28-25(22)35-23(17)15-29(4)24(33)12-20-7-9-27-10-8-20/h7-11,13,17-19,23,31-32H,12,14-16H2,1-4H3/t17-,18+,19-,23+/m1/s1		chebi:35618		lincs	LSM-7005;	;formula	C26H32N4O5
chebi:31118				3-Methyl-beta-keto-L-tyrosyl-[pcp]		3-Methyl-beta-keto-L-tyrosyl-[pcp]	C10H10NO3SR	Cc1cc(ccc1O)C(=O)[C@H](N)C(=O)S[*]				kegg	C12464;	;formula	C10H10NO3SR
chebi:5050				fexofenadine		InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)	Fexofenadine	CC(C)(C(O)=O)c1ccc(cc1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1	Carboxyterfenadine	C32H39NO4	RWTNPBWLLIMQHL-UHFFFAOYSA-N	Terfenadine carboxylate	501.65640	Terfenadine acid metabolite	4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alpha,alpha-dimethylbenzeneacetic acid	Terfenadine-COOH		chebi:32876		wikipedia	Fexofenadine;	;cas	83799-24-0;	;lincs	LSM-1770;	;kegg	D07958	C06999;	;formula	C32H39NO4;	;drugbank	DB00950;	;beilstein	6832242;	;patent	DE3007498	US4254129
chebi:133439				20-COOH-leukotriene E4 (1-)		467.578	HVLRBLGTGJGVCX-SKJZCNKWSA-L	C23H33NO7S	C(/C=C\\CCCCC(=O)[O-])/C=C\\C=C\\C=C\\[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)[O-]	InChI=1S/C23H35NO7S/c24-18(23(30)31)17-32-20(19(25)13-12-16-22(28)29)14-10-8-6-4-2-1-3-5-7-9-11-15-21(26)27/h2-6,8,10,14,18-20,25H,1,7,9,11-13,15-17,24H2,(H,26,27)(H,28,29)(H,30,31)/p-2/b4-2-,5-3-,8-6+,14-10+/t18-,19-,20+/m0/s1				formula	C23H33NO7S
chebi:133629				sphingomyelin 35:1		SM(35:1)	C9H19N2O6PR2	282.231	*[C@@H](O)[C@@H](NC(=O)*)COP(OCC[N+](C)(C)C)(=O)[O-]		chebi:64583		formula	C9H19N2O6PR2
chebi:84574				1-palmitoyl-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphocholine		PC(16:0/20:2)	PC(16:0/20:2w6)	PC(16:0/20:2n6)	ZRTZULWIAWDUBY-UXSLIEDSSA-N	PC(16:0/20:2(11Z,14Z))	(2R)-3-(hexadecanoyloxy)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	1-hexadecanoyl-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphocholine	Phosphatidylcholine(16:0/20:2)	GPCho(16:0/20:2w6)	InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,42H,6-13,15,17-19,22-41H2,1-5H3/b16-14-,21-20-/t42-/m1/s1	786.11340	C44H84NO8P	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\\C=C/C\\C=C/CCCCC	Phosphatidylcholine(16:0/20:2w6)	GPCho(16:0/20:2)	Phosphatidylcholine(16:0/20:2n6)	GPCho(16:0/20:2n6)		chebi:64433	chebi:57643		hmdb	HMDB07979;	;formula	C44H84NO8P;	;lipid_maps_instance	LMGP01011469
chebi:130710				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea		C35H37F3N4O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC=C(C=C5)C(F)(F)F)[C@H](C)CO	InChI=1S/C35H37F3N4O4/c1-22-18-42(23(2)21-43)33(44)29-17-27(39-34(45)40-30-10-6-8-25-7-4-5-9-28(25)30)15-16-31(29)46-32(22)20-41(3)19-24-11-13-26(14-12-24)35(36,37)38/h4-17,22-23,32,43H,18-21H2,1-3H3,(H2,39,40,45)/t22-,23-,32-/m1/s1	TXGYYWCQXDVHML-ULIDOWHDSA-N	634.689				lincs	LSM-42259;	;formula	C35H37F3N4O4
chebi:83831				(R)-enilconazole		PZBPKYOVPCNPJY-AWEZNQCLSA-N	(-)-enilconazole	Clc1ccc([C@H](Cn2ccnc2)OCC=C)c(Cl)c1	(-)-imazalil	297.18000	1-[(2R)-2-(allyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole	InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2/t14-/m0/s1	C14H14Cl2N2O	(R)-imazalil		chebi:83829		cas	166734-81-2;	;reaxys	15398138;	;formula	C14H14Cl2N2O
chebi:86658				L-alpha-Phosphatidylcholine		[(2R)-3-(1-oxohexadecoxy)-2-[(9E,12E)-1-oxooctadeca-9,12-dienoxy]propyl] 2-(trimethylammonio)ethyl phosphate	[(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate	757.56215515	JLPULHDHAOZNQI-JLOPVYAASA-N	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14+,21-20+/t40-/m1/s1	[(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate	C42H80NO8P	P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)COC(=O)CCCCCCCCCCCCCCC)([O-])=O	[(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate		chebi:57643		formula	C42H80NO8P
chebi:103713				N-[[(4R,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide		InChI=1S/C27H36N2O6S2/c1-19-9-12-24(13-10-19)36(31,32)28(4)17-26-20(2)16-29(21(3)18-30)37(33,34)27-14-11-23(15-25(27)35-26)22-7-5-6-8-22/h7,9-15,20-21,26,30H,5-6,8,16-18H2,1-4H3/t20-,21-,26-/m1/s1	C27H36N2O6S2	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@H](C)CO	ZNXYRHHWSDGXHP-IPVFLDMMSA-N	548.718		chebi:35358		lincs	LSM-15057;	;formula	C27H36N2O6S2
chebi:99896				1-(3-fluorophenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-11-19(28-24(31)27-18-7-5-6-17(25)10-18)8-9-20(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16-,22+/m0/s1	C24H31FN4O4	BTAIGOZCFZRKBT-PONJGIIJSA-N	458.527	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-11275;	;formula	C24H31FN4O4
chebi:95810				N-[[(2S,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		513.627	InChI=1S/C28H39N3O6/c1-19-16-31(20(2)18-32)27(34)23-14-21(6-11-28(35)9-4-5-10-28)15-29-25(23)37-24(19)17-30(3)26(33)22-7-12-36-13-8-22/h14-15,19-20,22,24,32,35H,4-5,7-10,12-13,16-18H2,1-3H3/t19-,20-,24+/m0/s1	FLFHXFOLABGIIH-MZLICYQSSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	C28H39N3O6		chebi:35618		lincs	LSM-7189;	;formula	C28H39N3O6
chebi:124450				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	InChI=1S/C30H37N5O4/c1-21-17-35(22(2)20-36)29(37)16-24-15-26(33-30(38)32-25-7-5-4-6-8-25)9-10-27(24)39-28(21)19-34(3)18-23-11-13-31-14-12-23/h4-15,21-22,28,36H,16-20H2,1-3H3,(H2,32,33,38)/t21-,22-,28+/m0/s1	GKNVWIZUYOTGAW-RXYILKCJSA-N	531.647	C30H37N5O4				lincs	LSM-35892;	;formula	C30H37N5O4
chebi:98807				N-[(2S,4aS,12aR)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzenesulfonamide		InChI=1S/C31H32FN3O6S/c1-34-27-11-10-24(17-30(36)35-14-13-20-5-2-3-6-21(20)18-35)41-29(27)19-40-28-12-9-23(16-26(28)31(34)37)33-42(38,39)25-8-4-7-22(32)15-25/h2-9,12,15-16,24,27,29,33H,10-11,13-14,17-19H2,1H3/t24-,27-,29-/m0/s1	ZIFILFAABSOBLR-KMDNEMHUSA-N	C31H32FN3O6S	593.668	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)F)CC(=O)N5CCC6=CC=CC=C6C5				lincs	LSM-10186;	;formula	C31H32FN3O6S
chebi:102857				LSM-14203		LYYREMJMDQKNES-OPNNQBFTSA-N	C[C@@H]1C(=O)N(C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	415.484	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-19-18(28-4)9-8-16(30-19)10-11-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16-,18-,19+/m1/s1	C22H29N3O5		chebi:24995		lincs	LSM-14203;	;formula	C22H29N3O5
chebi:94689				5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid		YBJHBAHKTGYVGT-FJXKBIBVSA-N	244.312	C1[C@@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2	C10H16N2O3S	InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7+,9+/m1/s1		chebi:51570		lincs	LSM-5727;	;formula	C10H16N2O3S
chebi:7795				Orthosporin		XXDAFMSOQNYLBY-LURJTMIESA-N	Orthosporin	InChI=1S/C12H12O5/c1-6(13)2-9-4-7-3-8(14)5-10(15)11(7)12(16)17-9/h3-6,13-15H,2H2,1H3/t6-/m0/s1	C12H12O5	236.221	C[C@H](O)Cc1cc2cc(O)cc(O)c2c(=O)o1		chebi:38758		cas	118063-79-9;	;kegg	C09958;	;knapsack	C00003010;	;formula	C12H12O5
chebi:72509				sphingomyelin 32:0		sphingomyelin(32:0)	SM(32:0)	C37H77N2O6P	676.5518892	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	SM 32:0		chebi:64583		formula	C37H77N2O6P
chebi:69357				skimmiarepin A		[H][C@@]1(C[C@]([H])(C(O)O1)[C@]1([H])CC[C@]23C[C@]12CC[C@]1([H])[C@@]2(C)CC[C@@H](OC(=O)CC(C)C)C(C)(C)[C@]2([H])C[C@@H](O)[C@@]31C)[C@]1([H])OC1(C)C	C35H56O6	InChI=1S/C35H56O6/c1-19(2)15-27(37)40-26-11-12-32(7)23-10-13-34-18-35(34,33(23,8)25(36)17-24(32)30(26,3)4)14-9-21(34)20-16-22(39-29(20)38)28-31(5,6)41-28/h19-26,28-29,36,38H,9-18H2,1-8H3/t20-,21-,22+,23+,24-,25+,26+,28-,29?,32+,33-,34+,35+/m0/s1	LEZNRZJCVJRZHO-YPEKPQOMSA-N	572.81550				pmid	21875114;	;formula	C35H56O6
chebi:76678				(2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-2,10,13,16,19,22,25-heptaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	1160.15100	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-coenzyme A	HPQINHSADAKRGK-DSARFXJESA-N	InChI=1S/C49H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,28-29,36-38,42-44,48,59-60H,4,7,10,13,16,19,22-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,29-28+/t38-,42-,43-,44+,48-/m1/s1	C49H76N7O17P3S		chebi:61910	chebi:51006		formula	C49H76N7O17P3S
chebi:36453				isocitrate(2-)		ODBLHEXUDAPZAU-UHFFFAOYSA-L	hydrogen isocitrate	C6H6O7	[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O	190.10764	InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-2		chebi:36300		formula	C6H6O7
chebi:77446				dihexadecanoyl phosphatidate(2-)		CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC	InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/p-2	PORPENFLTBBHSG-UHFFFAOYSA-L	1,2-dihexadecanoylglycero-3-phosphate(2-)	646.87650	dipalmitoyl phosphatidate(2-)	1,2-dipalmitoyl-sn-glycero-3-phosphate(2-)	2,3-bis(palmitoyloxy)propyl phosphate	C35H67O8P	2,3-bis(hexadecanoyloxy)propyl phosphate	1,2-dipalmitoylglycero-3-phosphate(2-)		chebi:57739		formula	C35H67O8P
chebi:129731				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C31H41F3N4O5/c1-21-17-38(22(2)20-39)30(41)26-16-25(35-29(40)10-11-37-12-14-42-15-13-37)8-9-27(26)43-28(21)19-36(3)18-23-4-6-24(7-5-23)31(32,33)34/h4-9,16,21-22,28,39H,10-15,17-20H2,1-3H3,(H,35,40)/t21-,22-,28+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	FBDVMTHRQHSDLA-RXYILKCJSA-N	C31H41F3N4O5	606.677				lincs	LSM-41282;	;formula	C31H41F3N4O5
chebi:127079				LSM-38642		InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21+,22+,23-/m0/s1	KBGVHZBKJITMSF-OMYJKWGRSA-N	C25H35N3O6	C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C)OC	473.563		chebi:24995		lincs	LSM-38642;	;formula	C25H35N3O6
chebi:99041				1-(2,5-difluorophenyl)-3-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C29H32F2N6O5/c1-17-14-37(28(39)24-13-32-9-10-33-24)18(2)16-42-25-12-20(6-7-21(25)27(38)36(3)15-26(17)41-4)34-29(40)35-23-11-19(30)5-8-22(23)31/h5-13,17-18,26H,14-16H2,1-4H3,(H2,34,35,40)/t17-,18-,26-/m0/s1	ZXQGUZCJBQNBQR-XWXLMPLOSA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=NC=CN=C4	C29H32F2N6O5	582.599		chebi:24995		lincs	LSM-10420;	;formula	C29H32F2N6O5
chebi:108718				N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		C30H41N5O5	OBYISRQTVLJVSP-LGVUCKNBSA-N	551.678	InChI=1S/C30H41N5O5/c1-20-17-35(21(2)19-36)28(37)16-23-15-25(32-29(38)22-11-13-31-14-12-22)9-10-26(23)40-27(20)18-34(3)30(39)33-24-7-5-4-6-8-24/h9-15,20-21,24,27,36H,4-8,16-19H2,1-3H3,(H,32,38)(H,33,39)/t20-,21-,27-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO		chebi:25529		lincs	LSM-20117;	;formula	C30H41N5O5
chebi:125356				4-(2-amino-1-hydroxypropyl)-2-methoxyphenol		C10H15NO3	MASIPYZIHWNUPA-UHFFFAOYSA-N	InChI=1S/C10H15NO3/c1-6(11)10(13)7-3-4-8(12)9(5-7)14-2/h3-6,10,12-13H,11H2,1-2H3	CC(C(C1=CC(=C(C=C1)O)OC)O)N	197.231		chebi:51683		lincs	LSM-36829;	;formula	C10H15NO3
chebi:99606				2-[(3R,6aR,8R,10aR)-1-(cyclohexylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide		C1CCC(CC1)CN2C[C@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)NCC4=CC=C(C=C4)F)O	CEWCLCSAKAWIOS-YCAMKHIRSA-N	C25H37FN2O4	InChI=1S/C25H37FN2O4/c26-20-8-6-18(7-9-20)13-27-25(30)12-22-10-11-23-24(32-22)17-31-16-21(29)15-28(23)14-19-4-2-1-3-5-19/h6-9,19,21-24,29H,1-5,10-17H2,(H,27,30)/t21-,22-,23-,24+/m1/s1	448.572				lincs	LSM-10985;	;formula	C25H37FN2O4
chebi:133231				(S)-imazamox-ammonium		ammonium 5-(methoxymethyl)-2-[(4S)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylate	InChI=1S/C15H19N3O4.H3N/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4;/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21);1H3/t15-;/m0./s1	322.360	C15H22N4O4	C1(=NC=C(C=C1C(=O)[O-])COC)C2=NC([C@](N2)(C)C(C)C)=O.[NH4+]	ammonium 2-[(4S)-4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]-5-(methoxymethyl)nicotinate	GNZZHGJSMCDMBU-RSAXXLAASA-N				formula	C15H22N4O4
chebi:53211				O-propanoyl-D-carnitine		CCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C	(3S)-3-(propionyloxy)-4-(trimethylammonio)butanoate	C10H19NO4	InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1	217.26220	UFAHZIUFPNSHSL-QMMMGPOBSA-N		chebi:86043		beilstein	4137830;	;formula	C10H19NO4
chebi:64244				monosodium D-glutamate		C5H8NNaO4	sodium (2R)-2-azaniumylpentanedioate	169.11110	InChI=1S/C5H9NO4.Na/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+1/p-1/t3-;/m1./s1	[Na+].[NH3+][C@H](CCC([O-])=O)C([O-])=O	LPUQAYUQRXPFSQ-AENDTGMFSA-M		chebi:64220		pmid	8670713;	;formula	C5H8NNaO4
chebi:99404				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-[(1-methyl-4-imidazolyl)sulfonyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide		CN1C=C(N=C1)S(=O)(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)NCC4=CC(=CC=C4)F)O	496.554	InChI=1S/C22H29FN4O6S/c1-26-11-22(25-14-26)34(30,31)27-10-17(28)12-32-13-20-19(27)6-5-18(33-20)8-21(29)24-9-15-3-2-4-16(23)7-15/h2-4,7,11,14,17-20,28H,5-6,8-10,12-13H2,1H3,(H,24,29)/t17-,18-,19+,20-/m0/s1	PSOMVEOYXZFBLO-HAGHYFMRSA-N	C22H29FN4O6S				lincs	LSM-10783;	;formula	C22H29FN4O6S
chebi:5002				fenoldopam		6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol	TVURRHSHRRELCG-UHFFFAOYSA-N	305.75588	fenoldopam	C16H16ClNO3	InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2	fenoldopamum	Oc1ccc(cc1)C1CNCCc2c(Cl)c(O)c(O)cc12				wikipedia	Fenoldopam;	;lincs	LSM-1609;	;kegg	C07693	D07946;	;formula	C16H16ClNO3;	;patent	US4197297	DE2751258;	;cas	67227-56-9;	;drugbank	DB00800
chebi:122096				2-(3,4-dimethyl-6-oxo-2H-pyrano[2,3-c]pyrazol-5-yl)acetic acid ethyl ester		UMYOGGJGUNRABU-UHFFFAOYSA-N	250.251	InChI=1S/C12H14N2O4/c1-4-17-9(15)5-8-6(2)10-7(3)13-14-11(10)18-12(8)16/h4-5H2,1-3H3,(H,13,14)	CCOC(=O)CC1=C(C2=C(NN=C2OC1=O)C)C	C12H14N2O4				lincs	LSM-33539;	;formula	C12H14N2O4
chebi:110791				2-methoxy-N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		RZEAXGTWPWCQSI-RLSLOFABSA-N	483.601	C27H37N3O5	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3	InChI=1S/C27H37N3O5/c1-19-14-30(15-21-9-7-6-8-10-21)20(2)17-35-24-13-22(28-26(31)18-33-4)11-12-23(24)27(32)29(3)16-25(19)34-5/h6-13,19-20,25H,14-18H2,1-5H3,(H,28,31)/t19-,20-,25-/m0/s1		chebi:24995		lincs	LSM-22235;	;formula	C27H37N3O5
chebi:86581				3-(4'-acetoxyphenyl)propionic acid		acetylated dihydrocoumaric acid	3-[4-(acetyloxy)phenyl]propanoic acid	208.21060	InChI=1S/C11H12O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-3,5-6H,4,7H2,1H3,(H,13,14)	C11H12O4	YQPHNMWXZLUIJX-UHFFFAOYSA-N	CC(=O)Oc1ccc(CCC(O)=O)cc1		chebi:47622	chebi:25384		reaxys	2110567;	;formula	C11H12O4
chebi:95798				1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[4-(4-methyl-1-piperazinyl)phenyl]urea		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCN(CC4)C)[C@@H](C)CO	C28H44N8O4	LMWGPKORGYIWNW-TVZXLZGTSA-N	InChI=1S/C28H44N8O4/c1-21-17-35(22(2)19-37)27(38)6-5-11-36-25(16-29-31-36)20-40-26(21)18-33(4)28(39)30-23-7-9-24(10-8-23)34-14-12-32(3)13-15-34/h7-10,16,21-22,26,37H,5-6,11-15,17-20H2,1-4H3,(H,30,39)/t21-,22+,26-/m1/s1	556.701		chebi:24995		lincs	LSM-7177;	;formula	C28H44N8O4
chebi:87157				N-[(Z)-dodec-2-enoyl]morpholine		C16H29NO2	(2Z)-1-(morpholin-4-yl)dodec-2-en-1-one	ZKTMWLJUTZNGCI-KHPPLWFESA-N	C(CCCCCCC/C=C\\C(=O)N1CCOCC1)C	N-(cis-dodec-2-enoyl)morpholine	N-[(2Z)-dodec-2-enoyl]morpholine	InChI=1S/C16H29NO2/c1-2-3-4-5-6-7-8-9-10-11-16(18)17-12-14-19-15-13-17/h10-11H,2-9,12-15H2,1H3/b11-10-	JM074	267.408	(Z)-1-(morpholin-4-yl)dodec-2-en-1-one		chebi:51751	chebi:29348		formula	C16H29NO2
chebi:123553				N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5R,6S)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetamide		485.362	InChI=1S/C21H26Cl2N4O5/c1-11-20(12(2)32-27-11)26-21(30)25-17-6-4-14(31-18(17)10-28)8-19(29)24-9-13-3-5-15(22)16(23)7-13/h3,5,7,14,17-18,28H,4,6,8-10H2,1-2H3,(H,24,29)(H2,25,26,30)/t14-,17+,18+/m0/s1	C21H26Cl2N4O5	PLXQZJRBLQQGKU-BMGDILEWSA-N	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl				lincs	LSM-34995;	;formula	C21H26Cl2N4O5
chebi:5168				Frangulin B		402.352	Cc1cc(O)c2C(=O)c3c(O)cc(O[C@@H]4OC[C@](O)(CO)[C@H]4O)cc3C(=O)c2c1	Frangulin B	AEQMIFRODRFTJF-SLFFLAALSA-N	C20H18O9	InChI=1S/C20H18O9/c1-8-2-10-14(12(22)3-8)17(25)15-11(16(10)24)4-9(5-13(15)23)29-19-18(26)20(27,6-21)7-28-19/h2-5,18-19,21-23,26-27H,6-7H2,1H3/t18-,19-,20+/m0/s1		chebi:22580		cas	14101-04-3;	;kegg	C10349;	;knapsack	C00002825;	;formula	C20H18O9
chebi:94488				N4-[2-(4-phenoxyphenyl)ethyl]-1,2-dihydroquinazoline-4,6-diamine		GGBVTWRQPMDRCK-UHFFFAOYSA-N	InChI=1S/C22H22N4O/c23-17-8-11-21-20(14-17)22(26-15-25-21)24-13-12-16-6-9-19(10-7-16)27-18-4-2-1-3-5-18/h1-11,14,25H,12-13,15,23H2,(H,24,26)	C1NC2=C(C=C(C=C2)N)C(=N1)NCCC3=CC=C(C=C3)OC4=CC=CC=C4	C22H22N4O	358.437		chebi:35618		lincs	LSM-5250;	;formula	C22H22N4O
chebi:32903		chebi:29603	chebi:24248		gibberellin A7		Gibberellin A7	2beta-hydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid	330.37498	InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1	[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O	SEEGHKWOBVVBTQ-NFMPGMCNSA-N	(1alpha,2beta,4aalpha,4bbeta,10beta)-2,4a-dihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-dicarboxylic acid 1,4a-lactone	GA7	(1S,2S,4aR,4bR,7R,9aR,10S,10aR)-2-hydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid	(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylic acid	gibberellin 7	C19H22O5		chebi:20858	chebi:25000	chebi:38305		cas	510-75-8;	;kegg	C11867;	;formula	C19H22O5;	;lipid_maps_instance	LMPR0104170024;	;beilstein	1439710	8359138;	;pmid	24569847	23636694	22960869	24100624;	;knapsack	C00000007
chebi:113438				4-(dimethylamino)-N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C22H40N6O4/c1-17-13-27(18(2)15-29)22(31)9-7-11-28-19(12-23-24-28)16-32-20(17)14-26(5)21(30)8-6-10-25(3)4/h12,17-18,20,29H,6-11,13-16H2,1-5H3/t17-,18+,20-/m0/s1	HUEUWTADLJASSZ-NSHGMRRFSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)CCCN(C)C)[C@H](C)CO	452.592	C22H40N6O4		chebi:24995		lincs	LSM-24848;	;formula	C22H40N6O4
chebi:126289				LSM-37855		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C	InChI=1S/C23H31N3O5/c1-15-13-26(3)23(28)18-11-16(12-24)5-7-19(18)30-14-21-20(29-4)8-6-17(31-21)9-10-25(2)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17+,20-,21+/m1/s1	C23H31N3O5	429.510	WOVPJXMLSNBLNW-UWGQAIRJSA-N		chebi:24995		lincs	LSM-37855;	;formula	C23H31N3O5
chebi:60929				arbutin 6-phosphate(2-)		FBHYCDOVYMVLEN-RMPHRYRLSA-L	C12H15O10P	arbutin 6-phosphate	InChI=1S/C12H17O10P/c13-6-1-3-7(4-2-6)21-12-11(16)10(15)9(14)8(22-12)5-20-23(17,18)19/h1-4,8-16H,5H2,(H2,17,18,19)/p-2/t8-,9-,10+,11-,12-/m1/s1	O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](Oc2ccc(O)cc2)[C@@H]1O	4-hydroxyphenyl 6-O-phosphonato-beta-D-glucopyranoside	350.21530	arbutin 6-phosphate (2-)				metacyc	CPD-1162;	;formula	C12H15O10P
chebi:106046				3-(3-methoxyphenyl)-2-propenoic acid [2-[2-(1-cyclohexenyl)ethylamino]-2-oxoethyl] ester		C20H25NO4	343.418	InChI=1S/C20H25NO4/c1-24-18-9-5-8-17(14-18)10-11-20(23)25-15-19(22)21-13-12-16-6-3-2-4-7-16/h5-6,8-11,14H,2-4,7,12-13,15H2,1H3,(H,21,22)	LMVZTBIOACDZHD-UHFFFAOYSA-N	COC1=CC=CC(=C1)C=CC(=O)OCC(=O)NCCC2=CCCCC2		chebi:24689		lincs	LSM-17407;	;formula	C20H25NO4
chebi:38478				acetamidine		Acetamidin	OQLZINXFSUDMHM-UHFFFAOYSA-N	acetimidamide	CH3-C(=NH)-NH2	C2H6N2	58.08252	InChI=1S/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)	acetamidine	CC(N)=N	ethanimidamide				cas	143-37-3;	;beilstein	605302;	;gmelin	323199;	;formula	C2H6N2
chebi:85881				N-octanoylsphingosine 1-phosphate		N-octanoylsphing-4-enine 1-phosphate	C26H52NO6P	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCCCC	505.66790	VSSNYUXSRXINIP-WRBRXSDHSA-N	(2S,3R,4E)-3-hydroxy-2-(octanoylamino)octadec-4-en-1-yl dihydrogen phosphate	CerP(d18:1/8:0)	InChI=1S/C26H52NO6P/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(28)24(23-33-34(30,31)32)27-26(29)22-20-17-8-6-4-2/h19,21,24-25,28H,3-18,20,22-23H2,1-2H3,(H,27,29)(H2,30,31,32)/b21-19+/t24-,25+/m0/s1		chebi:16197		reaxys	7051332;	;formula	C26H52NO6P
chebi:130461				N'-(2-aminophenyl)-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		FIGGLCUVZRSRTI-YHPNNPEYSA-N	InChI=1S/C43H53N5O6/c1-30-26-48(31(2)29-49)43(52)25-33-24-34(45-41(50)16-8-5-9-17-42(51)46-38-15-11-10-14-37(38)44)20-23-39(33)54-40(30)28-47(3)27-32-18-21-36(22-19-32)53-35-12-6-4-7-13-35/h4,6-7,10-15,18-24,30-31,40,49H,5,8-9,16-17,25-29,44H2,1-3H3,(H,45,50)(H,46,51)/t30-,31+,40-/m0/s1	C43H53N5O6	735.912	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO		chebi:35618		lincs	LSM-42010;	;formula	C43H53N5O6
chebi:68076				pyrrole-3-carboxylic acid		DOYOPBSXEIZLRE-UHFFFAOYSA-N	OC(=O)c1cc[nH]c1	C5H5NO2	InChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)	1H-pyrrole-3-carboxylic acid	111.09870		chebi:26454		pmid	21381678;	;formula	C5H5NO2;	;reaxys	108642
chebi:47772		chebi:23607	chebi:35080		delta-tocopherol		InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1	8-methyltocol	GZIFEOYASATJEH-VHFRWLAGSA-N	402.65294	(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol	C27H46O2	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1	delta-tocopherol	delta-Tocopherol	(2R)-3,4-dihydro-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol				wikipedia	Delta-Tocopherol;	;beilstein	92691;	;kegg	C14151;	;hmdb	HMDB02902;	;formula	402.65294	C27H46O2;	;lipid_maps_instance	LMPR02020066;	;cas	119-13-1;	;reaxys	92691;	;pmid	21815166	18356579	23636547	19443199;	;knapsack	C00007363;	;metacyc	DELTA-TOCOPHEROL
chebi:36697				1,2,4,5-tetrachlorobenzene		1,2,4,5-tetrachlorobenzene	s-tetrachlorobenzene	C6H2Cl4	215.89088	Clc1cc(Cl)c(Cl)cc1Cl	1,2,4,5-Tetrachlorbenzol	InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H	JHBKHLUZVFWLAG-UHFFFAOYSA-N		chebi:26888		beilstein	1618315;	;formula	C6H2Cl4;	;gmelin	1925561;	;cas	95-94-3;	;reaxys	1618315;	;pmid	12209161;	;metacyc	CPD-10620
chebi:67294				3-acetyl-7-tigloylvilasinin lactone		(1S,3R,3aR,5aR,6S,6aR,9S,9aS,11aR,11bR,11cR)-3-(acetyloxy)-1-hydroxy-3a,6a,9a,11b-tetramethyl-8-oxo-9-[(3S)-5-oxotetrahydrofuran-3-yl]-1,2,3,3a,4,5a,6,6a,8,9,9a,10,11,11a,11b,11c-hexadecahydrocyclopenta[7,8]phenanthro[10,1-bc]furan-6-yl (2E)-2-methylbut-2-enoate	584.69710	GWJBUONEPKDYGS-PPADEWLJSA-N	InChI=1S/C33H44O9/c1-8-16(2)29(38)42-28-26-27-31(5,15-40-26)23(41-17(3)34)13-22(36)33(27,7)20-9-10-30(4)21(32(20,28)6)12-19(35)25(30)18-11-24(37)39-14-18/h8,12,18,20,22-23,25-28,36H,9-11,13-15H2,1-7H3/b16-8+/t18-,20+,22+,23-,25-,26-,27+,28-,30-,31-,32-,33+/m1/s1	C33H44O9	C\\C=C(/C)C(=O)O[C@@H]1[C@@H]2OC[C@@]3(C)[C@H]2[C@](C)([C@@H](O)C[C@H]3OC(C)=O)[C@H]2CC[C@@]3(C)[C@H](C4COC(=O)C4)C(=O)C=C3[C@]12C		chebi:35681	chebi:22950	chebi:47622		pmid	21381696;	;formula	C33H44O9;	;reaxys	5198141
chebi:130667				N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-(4-phenylphenyl)-2-azetidinyl]methyl]-2-(4-morpholinyl)acetamide		395.496	C1COCCN1CC(=O)NC[C@H]2[C@@H]([C@@H](N2)CO)C3=CC=C(C=C3)C4=CC=CC=C4	InChI=1S/C23H29N3O3/c27-16-21-23(19-8-6-18(7-9-19)17-4-2-1-3-5-17)20(25-21)14-24-22(28)15-26-10-12-29-13-11-26/h1-9,20-21,23,25,27H,10-16H2,(H,24,28)/t20-,21-,23-/m0/s1	WBIVFKFYLCPPOR-FUDKSRODSA-N	C23H29N3O3				lincs	LSM-42216;	;formula	C23H29N3O3
chebi:50920				2D-2,3,5/4,6-pentahydroxycyclohexanone		VYEGBDHSGHXOGT-QFYCRYKCSA-N	(2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexanone	C6H10O6	InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4-,5-/m1/s1	scyllo-inosine	178.14000	O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@H](O)[C@@H]1O		chebi:25881		beilstein	2692511;	;formula	C6H10O6
chebi:85530				N(1),N(8)-bis(coumaroyl)spermidine		InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)/b14-8+,15-9+	Oc1ccc(\\C=C\\C(=O)NCCCCNCCCNC(=O)\\C=C\\c2ccc(O)cc2)cc1	437.53130	QYBCBMVQSCJMSA-VOMDNODZSA-N	C25H31N3O4	(2E)-3-(4-hydroxyphenyl)-N-{3-[(4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino}butyl)amino]propyl}prop-2-enamide		chebi:51751		reaxys	7391649;	;formula	C25H31N3O4;	;pmid	19168716
chebi:94057				10H-phenoxazine		C12H9NO	InChI=1S/C12H9NO/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H	TZMSYXZUNZXBOL-UHFFFAOYSA-N	C1=CC=C2C(=C1)NC3=CC=CC=C3O2	183.206				lincs	LSM-4657;	;formula	C12H9NO
chebi:70611				ferilin		[H][C@@]12CCC(=C)[C@H](COc3ccc4ccc(=O)oc4c3)[C@@]1(C)CC[C@@H](O)C2(C)C	InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3/t18-,20-,21+,24+/m0/s1	C24H30O4	382.49260	FCWYNTDTQPCVPG-IKQBDLNTSA-N	7-[[(1S,4aR,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one				pmid	20961138;	;formula	C24H30O4
chebi:108567				4-[5-[oxo-(3-pyridinylamino)methyl]-2-furanyl]benzoic acid ethyl ester		C19H16N2O4	InChI=1S/C19H16N2O4/c1-2-24-19(23)14-7-5-13(6-8-14)16-9-10-17(25-16)18(22)21-15-4-3-11-20-12-15/h3-12H,2H2,1H3,(H,21,22)	CCOC(=O)C1=CC=C(C=C1)C2=CC=C(O2)C(=O)NC3=CN=CC=C3	336.342	XDOSFNFEPZZWKS-UHFFFAOYSA-N		chebi:36054		lincs	LSM-19941;	;formula	C19H16N2O4
chebi:39348				etofenprox		etofenprox	InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3	Ethophenprox	YREQHYQNNWYQCJ-UHFFFAOYSA-N	CCOc1ccc(cc1)C(C)(C)COCc1cccc(Oc2ccccc2)c1	1-{[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl}-3-phenoxybenzene	Ethofenprox	C25H28O3	376.48802		chebi:35618		wikipedia	Etofenprox;	;cas	80844-07-1;	;kegg	C18410	D09202;	;formula	C25H28O3;	;beilstein	7047812;	;patent	FR2481695	US4397864;	;pmid	11857772	10635564	11272920	9648233;	;reaxys	7047812
chebi:58558				N-benzyloxycarbonyl-L-leucinate		USPFMEKVPDBMCG-LBPRGKRZSA-M	N-benzyloxycarbonyl-L-leucinate	C14H18NO4	CC(C)C[C@H](NC(=O)OCc1ccccc1)C([O-])=O	InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/p-1/t12-/m0/s1	264.29700		chebi:59874		beilstein	6132572;	;formula	C14H18NO4
chebi:40782				1,3-thiazol-2-amine		RAIPHJJURHTUIC-UHFFFAOYSA-N	aminotiazol	2-AMINOTHIAZOLE	2-thiazolamine	1,3-thiazol-2-amine	2-thiazolylamine	Nc1nccs1	aminothiazole	aminothiazol	C3H4N2S	aminothiazolum	100.14200	InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)	4-thiazolin-2-onimine				wikipedia	Aminothiazole;	;pdbechem	AMT;	;kegg	D02479;	;formula	C3H4N2S;	;cas	96-50-4;	;patent	GB540032	US2242237	US2330223	US2230962	US2339083;	;reaxys	105738;	;pmid	23743287
chebi:50173				all-trans-acitretin		IHUNBGSDBOWDMA-AQFIFDHZSA-N	InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+	(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid	acitretin	Acitretine	Soriatane	Neotigason	COc1cc(C)c(\\C=C\\C(C)=C\\C=C\\C(C)=C\\C(O)=O)c(C)c1C	all-trans-3,7-Dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonatetraenoic acid	326.42934	Etretin	Acitretina	C21H26O3	(all-E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid	Acitretinum		chebi:50172	chebi:79020		wikipedia	Acitretin;	;beilstein	2458933;	;kegg	D02754;	;formula	C21H26O3;	;drugbank	DB00459;	;cas	55079-83-9;	;patent	US4105681	DE2414619
chebi:51033				myxopyronin A		C=1(C(OC(=CC1O)C(CC/C=C/NC(OC)=O)C)=O)C(/C(=C/C=C(/CCC)\\C)/C)=O	C23H31NO6	methyl [(1E,5R)-5-{3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}hex-1-en-1-yl]carbamate	InChI=1S/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h8,11-14,16,25H,6-7,9-10H2,1-5H3,(H,24,28)/b13-8+,15-11+,17-12+	417.496	UQFNCSLGZUJVQP-IDWZVPEXSA-N		chebi:23003	chebi:75885		beilstein	5313303;	;cas	88192-98-7;	;formula	C23H31NO6
chebi:128632				2-cyclopropyl-1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-(2-pyridinylmethyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		C26H30N4O3	446.542	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)C(=O)CC5CC5)CC6=CC=CC=N6)CO	ONCARCJPOIEUSJ-JOCHJYFZSA-N	InChI=1S/C26H30N4O3/c1-33-19-7-8-20-21(11-19)28-25-22(13-31)29(12-18-4-2-3-9-27-18)14-26(24(20)25)15-30(16-26)23(32)10-17-5-6-17/h2-4,7-9,11,17,22,28,31H,5-6,10,12-16H2,1H3/t22-/m1/s1				lincs	LSM-40186;	;formula	C26H30N4O3
chebi:74032				beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol		CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	1292.59540	UUCCUHBMBRNBLG-SHJFEDHZSA-N	beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,polycis-undecaprenol	2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-glucopyranose	InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69+/m1/s1	C69H115NO17P2		chebi:26186		formula	C69H115NO17P2
chebi:120213				2-[(2R,3R,6S)-3-[[(cyclopentylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide		COCCNC(=O)C[C@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)NC2CCCC2	PYHXZAPBOUOXMO-KFWWJZLASA-N	C17H29N3O5	InChI=1S/C17H29N3O5/c1-24-9-8-18-16(22)10-13-6-7-14(15(11-21)25-13)20-17(23)19-12-4-2-3-5-12/h6-7,12-15,21H,2-5,8-11H2,1H3,(H,18,22)(H2,19,20,23)/t13-,14-,15+/m1/s1	355.430				lincs	LSM-31656;	;formula	C17H29N3O5
chebi:116525				LSM-27979		C28H26N2O4	454.518	CC1=CC2=C(C=C1)NC(=O)[C@]3([C@H]([C@H]4COC5=C([C@@H]4N3C2=O)C=CC(=C5)OC)C6=CC=CC=C6)C	JFSFFOSMTMIOSP-PUWQJRQGSA-N	InChI=1S/C28H26N2O4/c1-16-9-12-22-20(13-16)26(31)30-25-19-11-10-18(33-3)14-23(19)34-15-21(25)24(17-7-5-4-6-8-17)28(30,2)27(32)29-22/h4-14,21,24-25H,15H2,1-3H3,(H,29,32)/t21-,24+,25+,28-/m1/s1				lincs	LSM-27979;	;formula	C28H26N2O4
chebi:100288				(2S,3S,4R)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-2-azetidinecarbonitrile		411.429	C25H18FN3O2	InChI=1S/C25H18FN3O2/c26-21-6-2-1-4-18(21)10-7-17-8-11-19(12-9-17)24-22(14-27)29(23(24)16-30)25(31)20-5-3-13-28-15-20/h1-6,8-9,11-13,15,22-24,30H,16H2/t22-,23+,24+/m1/s1	C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H](N([C@@H]3C#N)C(=O)C4=CN=CC=C4)CO)F	NFTCJLSEEOPUCW-SGNDLWITSA-N				lincs	LSM-11663;	;formula	C25H18FN3O2
chebi:103199				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		LWIIWTGMFNHRDM-KGVIQGDOSA-N	C24H37N5O5S	InChI=1S/C24H37N5O5S/c1-7-10-29-12-17(2)22(33-6)13-28(5)24(30)20-9-8-19(11-21(20)34-15-18(29)3)26-35(31,32)23-14-27(4)16-25-23/h8-9,11,14,16-18,22,26H,7,10,12-13,15H2,1-6H3/t17-,18+,22-/m1/s1	507.648	CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)OC[C@@H]1C)C)OC)C		chebi:24995		lincs	LSM-14544;	;formula	C24H37N5O5S
chebi:85532				D-galactaro-1,4-lactone		192.12350	C6H8O7	XECPAIJNBXCOBO-LKELSTGYSA-N	O[C@@H]([C@@H]1OC(=O)[C@H](O)[C@H]1O)C(O)=O	InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4-/m1/s1	(2S)-[(2R,3R,4R)-3,4-dihydroxy-5-oxotetrahydrofuran-2-yl](hydroxy)acetic acid		chebi:37426	chebi:18946		kegg	C20896;	;metacyc	CPD-16522;	;formula	C6H8O7;	;pmid	24450804
chebi:64848				N-acetyl-beta-muramate(1-)		C11H18NO8	InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-1/t4-,6-,7-,8-,9-,11-/m1/s1	2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-beta-D-glucopyranose	C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C([O-])=O	292.26250	MNLRQHMNZILYPY-YVNCZSHWSA-M	N-acetyl-beta-muramate		chebi:63551		formula	C11H18NO8
chebi:38351				2-oxohex-4-enoate		2-oxo-4-hexenoate	XGNKMQBCAVIQOR-UHFFFAOYSA-M	127.11798	2-oxohex-4-enoate	[H]C(C)=CCC(=O)C([O-])=O	C6H7O3	InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1		chebi:35179		formula	C6H7O3
chebi:86858				lignin cw compound-3044		QLFKVRJJMLZEBQ-UHFFFAOYSA-N	474.152597032	InChI=1S/C24H26O10/c1-13(25)30-11-16-8-20(29-5)24-21(9-16)33-23(22(34-24)12-31-14(2)26)17-6-7-18(32-15(3)27)19(10-17)28-4/h6-10,22-23H,11-12H2,1-5H3	C24H26O10	CC(=O)OCC1=CC(=C2C(=C1)OC(C=3C=CC(=C(C3)OC)OC(C)=O)C(COC(C)=O)O2)OC				formula	C24H26O10
chebi:46950				sultam		sultams		chebi:35358		
chebi:18450				(R)-mandelonitrile		O[C@@H](C#N)c1ccccc1	(+)-mandelonitrile	(R)-(+)-mandelonitrile	NNICRUQPODTGRU-QMMMGPOBSA-N	(2R)-hydroxy(phenyl)acetonitrile	(R)-mandelonitrile	d-mandelonitrile	InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1	133.14732	C8H7NO		chebi:16910		beilstein	3588636	3588637	2613369;	;formula	C8H7NO
chebi:113759				1-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		RRKRQZMEMKUNGW-KCYKTTMJSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	InChI=1S/C27H39N5O5/c1-16-12-32(17(2)15-33)25(34)11-21-10-22(28-27(35)29-26-18(3)30-37-19(26)4)8-9-23(21)36-24(16)14-31(5)13-20-6-7-20/h8-10,16-17,20,24,33H,6-7,11-15H2,1-5H3,(H2,28,29,35)/t16-,17+,24+/m1/s1	C27H39N5O5	513.630		chebi:35618		lincs	LSM-25191;	;formula	C27H39N5O5
chebi:18429		chebi:11088	chebi:70	chebi:18465		dehydrovomifoliol		222.28022	InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+	CC(=O)\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C	6-hydroxy-3-oxo-alpha-ionone	(+/-)-6-hydroxy-3-oxo-alpha-ionone	JJRYPZMXNLLZFH-AATRIKPKSA-N	C13H18O3	4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one	(6RS)-6-hydroxy-9-apo-epsilon-carotene-3,9-dione	(+/-)-6-Hydroxy-3-oxo-alpha-ionone		chebi:51689		beilstein	2050826;	;kegg	C04223;	;formula	C13H18O3
chebi:103997				3,4-dimethyl-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide		IDYDMROROFLLRI-UHFFFAOYSA-N	323.433	InChI=1S/C20H25N3O/c1-15-4-5-17(14-16(15)2)20(24)21-18-6-8-19(9-7-18)23-12-10-22(3)11-13-23/h4-9,14H,10-13H2,1-3H3,(H,21,24)	C20H25N3O	CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)N3CCN(CC3)C)C		chebi:22702		lincs	LSM-15351;	;formula	C20H25N3O
chebi:122124				1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propan-2-yl-4-triazolecarboxamide		464.453	C22H21FN8O3	InChI=1S/C22H21FN8O3/c1-13(2)19-18(26-30-31(19)21-20(24)28-34-29-21)22(32)27-25-11-14-5-9-17(10-6-14)33-12-15-3-7-16(23)8-4-15/h3-11,13H,12H2,1-2H3,(H2,24,28)(H,27,32)	HLJABFBJQPUYLJ-UHFFFAOYSA-N	CC(C)C1=C(N=NN1C2=NON=C2N)C(=O)NN=CC3=CC=C(C=C3)OCC4=CC=C(C=C4)F		chebi:35618		lincs	LSM-33567;	;formula	C22H21FN8O3
chebi:131720				(3R)-3,4-epoxy-3-methylbut-1-ene		FVCDMHWSPLRYAB-RXMQYKEDSA-N	(R)-2-methyl-2-vinyloxirane	84.117	C1[C@](C=C)(C)O1	C5H8O	InChI=1S/C5H8O/c1-3-5(2)4-6-5/h3H,1,4H2,2H3/t5-/m1/s1	(2R)-2-ethenyl-2-methyloxirane	(3R)-3,4-epoxy-3-methylbut-1-ene		chebi:32955		reaxys	5726615;	;pmid	9687433;	;formula	C5H8O;	;metacyc	CPD-19028
chebi:91488				1-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-phenylurea		C1=CC=C(C=C1)NC(=O)NCCNCC(COC2=CC=CC=C2C#N)O	C19H22N4O3	HTLWRKRZKFAAAH-UHFFFAOYSA-N	InChI=1S/C19H22N4O3/c20-12-15-6-4-5-9-18(15)26-14-17(24)13-21-10-11-22-19(25)23-16-7-2-1-3-8-16/h1-9,17,21,24H,10-11,13-14H2,(H2,22,23,25)	354.404				lincs	LSM-1257;	;formula	C19H22N4O3
chebi:110828				N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C	472.535	XSWCXHAXMDYWQG-SMASLZHESA-N	InChI=1S/C24H32N4O6/c1-14-11-28(17(4)29)15(2)13-33-21-8-7-18(25-23(30)20-9-16(3)34-26-20)10-19(21)24(31)27(5)12-22(14)32-6/h7-10,14-15,22H,11-13H2,1-6H3,(H,25,30)/t14-,15+,22+/m0/s1	C24H32N4O6		chebi:24995		lincs	LSM-22272;	;formula	C24H32N4O6
chebi:61210				beta-D-Tyvp-(1->3)-beta-D-GalpNAc-OCH2CH2SiMe3		beta-D-Tyv-(1->3)-beta-D-GalNAc-OCH2CH2SiMe3	2-(trimethylsilyl)ethyl 2-acetamido-2-deoxy-3-O-(beta-D-tyvelopyranosyl)-beta-D-galactopyranoside	2-(trimethylsilyl)ethyl 2-acetamido-2-deoxy-3-O-(3,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-galactopyranoside	2-(trimethylsilyl)ethyl beta-D-tyvelosyl-(1->3)-N-acetyl-beta-D-galactosaminide	2-(trimethylsilyl)ethyl beta-D-tyvelopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranoside	451.58390	beta-D-Tyvp-(1->3)-beta-D-GalpNAc-OCH2CH2TMS	InChI=1S/C19H37NO9Si/c1-10-12(23)8-13(24)18(27-10)29-17-15(20-11(2)22)19(26-6-7-30(3,4)5)28-14(9-21)16(17)25/h10,12-19,21,23-25H,6-9H2,1-5H3,(H,20,22)/t10-,12+,13+,14-,15-,16+,17-,18+,19-/m1/s1	BWDSPSKBPKSWSH-GZDWCXAZSA-N	C19H37NO9Si	C[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OCC[Si](C)(C)C)[C@@H]2NC(C)=O)[C@@H](O)C[C@@H]1O	2-(trimethylsilyl)ethyl 3,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranoside	beta-D-Tyv-(1->3)-beta-D-GalNAc-OCH2CH2TMS				reaxys	7752763;	;formula	C19H37NO9Si;	;pmid	9147047	9008846
chebi:31342				Calcium hypochlorite		Calcium hypochlorite	2ClO.Ca	bleaching powder	Chlorinated lime				cas	7778-54-3;	;kegg	D01727;	;formula	2ClO.Ca
chebi:59227				mellitic acid hexaanion		mellitate	336.12120	C12O12	[O-]C(=O)c1c(C([O-])=O)c(C([O-])=O)c(C([O-])=O)c(C([O-])=O)c1C([O-])=O	benzene-1,2,3,4,5,6-hexacarboxylate	mellitate(6-)	mellitic acid(6-)	InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-6	YDSWCNNOKPMOTP-UHFFFAOYSA-H		chebi:59360		beilstein	3919333;	;gmelin	338460;	;formula	C12O12
chebi:57823				4-CDP-2-C-methyl-D-erythritol(2-)		C14H23N3O14P2	5'-O-{[({[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl]oxy}phosphinato)oxy]phosphinato}cytidine	YFAUKWZNPVBCFF-XHIBXCGHSA-L	InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/p-2/t7-,8-,10-,11-,12-,14+/m1/s1	4-CDP-2-C-methyl-D-erythritol	C[C@](O)(CO)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O	4-CDP-2-C-methyl-D-erythritol dianion	519.29160	cytidine 5'-{3-[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] diphosphate}				beilstein	9372838;	;formula	C14H23N3O14P2
chebi:22455				alpha-hydroxynitrile		alpha-hydroxynitriles		chebi:24730		
chebi:73881				(+)-vulgraon B		XHHIKHVPBSQUIJ-VKJZCYHPSA-N	C16H24	[H][C@]12C3C(=C)C=C(C)C1[C@]3(C)CCCC2(C)C	InChI=1S/C16H24/c1-10-9-11(2)13-14-12(10)16(13,5)8-6-7-15(14,3)4/h9,12-14H,1,6-8H2,2-5H3/t12?,13?,14-,16+/m0/s1	(+)-3-longipinen-5-one	(2S,7R)-2,6,6,9-tetramethyl-11-methylidenetricyclo[5.4.0.0(2,8)]undec-9-ene	216.36180				formula	C16H24;	;lipid_maps_instance	LMPR0103490003
chebi:96567				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcyclohexanecarboxamide		C23H39N5O4	AHKBAATWJXKTGZ-DBXWQHBBSA-N	449.588	InChI=1S/C23H39N5O4/c1-17-12-28(18(2)15-29)22(30)10-7-11-27-13-20(24-25-27)16-32-21(17)14-26(3)23(31)19-8-5-4-6-9-19/h13,17-19,21,29H,4-12,14-16H2,1-3H3/t17-,18-,21-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3CCCCC3)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-7946;	;formula	C23H39N5O4
chebi:112082				N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		GLJKQBVQGMWNRJ-IECBHUPTSA-N	InChI=1S/C26H35N3O4/c1-18-15-28(3)19(2)17-33-23-14-21(27-25(30)13-20-9-7-6-8-10-20)11-12-22(23)26(31)29(4)16-24(18)32-5/h6-12,14,18-19,24H,13,15-17H2,1-5H3,(H,27,30)/t18-,19-,24+/m1/s1	C26H35N3O4	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C	453.575		chebi:24995		lincs	LSM-23495;	;formula	C26H35N3O4
chebi:2772				Apigeninidin		255.246	InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14/h1-8H,(H2-,16,17,18)/p+1	Oc1ccc(cc1)-c1ccc2c(O)cc(O)cc2[o+]1	Apigeninidin	C15H11O4	ZKMZBAABQFUXFE-UHFFFAOYSA-O				cas	1151-98-0;	;kegg	C08574;	;knapsack	C00006610;	;formula	C15H11O4
chebi:65211				1,2-dilauroyl-sn-glycero-3-phosphocholine		1,2-dilauroyl-sn-glycero-3-phosphocholine betaine	InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/t30-/m1/s1	IJFVSSZAOYLHEE-SSEXGKCCSA-N	PC(12:0/12:0)	(R)-(7-Lauroyl-4-oxido-10-oxo-3,5,9-trioxa-4-phosphahenicosyl)trimethylammonium 4-oxide	C32H64NO8P	(2R)-2,3-bis(dodecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	CCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC	621.82620	1,2-didodecanoyl-sn-glycero-3-phosphocholine	1,2-didodecanoyl-sn-phosphatidylcholine	L-alpha-Dilauroyl-sn-glycero-3-phosphocholine	Dilauroyl phosphatidylcholine	1,2-Dilauroyl-L-phosphatidylcholine		chebi:85564	chebi:87659		cas	18194-25-7;	;reaxys	5676925;	;pmid	21158460	18823116	1008863	21614002	1191645	16891370	19305906	18706389	19588129	22015962	8003269	16912	19413360;	;formula	C32H64NO8P;	;lipid_maps_instance	LMGP01010429
chebi:36594		chebi:19018	chebi:18982		1-alkylglycerol		1-O-alkyl-sn-glycerols	1-alkyl-sn-glycerols	1-alkylglycerols		chebi:75883		kegg	C03048	C02773;	;formula	
chebi:78061				tetracosatetraenoate		[O-]C([*])=O	C24H39O2	359.5653		chebi:76567	chebi:58950		formula	C24H39O2
chebi:127249				(6R,7R,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C22H28N2O3/c1-4-20(26)23-12-18-22(19(14-25)24(18)21(27)13-23)17-10-8-16(9-11-17)7-5-6-15(2)3/h8-11,15,18-19,22,25H,4,6,12-14H2,1-3H3/t18-,19-,22+/m0/s1	JEIGSWUEAJXIOX-CNNODRBYSA-N	368.470	CCC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C	C22H28N2O3				lincs	LSM-38809;	;formula	C22H28N2O3
chebi:66861				phosphatidylcholine 38:0		C46H92NO8P	PC 38:0	GPCho(38:0)	phosphatidylcholine(38:0)	818.19834	PC(38:0)		chebi:57643		formula	C46H92NO8P
chebi:95859				N-[[(2R,3S)-8-[4-[dimethylamino(oxo)methyl]phenyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-pyridinecarboxamide		545.631	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@H]1CN(C)C(=O)C4=CC=NC=C4)[C@H](C)CO	C30H35N5O5	InChI=1S/C30H35N5O5/c1-19-16-35(20(2)18-36)30(39)25-14-24(21-6-8-22(9-7-21)28(37)33(3)4)15-32-27(25)40-26(19)17-34(5)29(38)23-10-12-31-13-11-23/h6-15,19-20,26,36H,16-18H2,1-5H3/t19-,20+,26-/m0/s1	XRFBPINVKMLPSW-UNVFRBQDSA-N				lincs	LSM-7238;	;formula	C30H35N5O5
chebi:132737				4-dedimethylamino-4-oxo-anhydrotetracycline(1-)		OJQSYBOSDDVFNO-HNULZVSHSA-M	C12=C(CC3C(C([O-])=C(C([C@@]3(C1=O)O)=O)C(N)=O)=O)C(=C4C=CC=C(C4=C2O)O)C	396.072	4-dedimethylamino-4-oxo-anhydrotetracycline	InChI=1S/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/p-1/t9?,20-/m1/s1	C20H14NO8		chebi:25333		formula	C20H14NO8
chebi:72581				rotenones		C16O3R12	[*]c1c([*])c([*])c2C(=O)C3([*])c4c([*])c([*])c([*])c([*])c4OC([*])([*])C3([*])Oc2c1[*]	240.16940		chebi:3992		formula	C16O3R12
chebi:89932				Lacto-N-fucopentaose-2		853.772	InChI=1S/C32H55NO25/c1-8-16(42)20(46)22(48)30(51-8)56-26-14(7-38)54-29(15(33-9(2)39)27(26)57-31-23(49)21(47)18(44)12(5-36)52-31)58-28-19(45)13(6-37)53-32(24(28)50)55-25(11(41)4-35)17(43)10(40)3-34/h3,8,10-32,35-38,40-50H,4-7H2,1-2H3,(H,33,39)/t8-,10-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21-,22-,23+,24+,25+,26+,27+,28-,29-,30-,31-,32-/m0/s1	LNF II	LNFP II	O-6-Deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-D-galactopyranosyl-(1->3)]-O-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)-D-Glucopyranose	FKADDOYBRRMBPP-QKPOUJQKSA-N	Lacto-N-fucopentaose II	O1[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)[C@H]1CO	O-6-Deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-delta-galactopyranosyl-(1->3)]-O-2-acetamido-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)-delta-Glucopyranose	C32H55NO25	O-6-Deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-D-galactopyranosyl-(1->3)]-O-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-D-Glucopyranose	Lea penta	O-6-Deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-Glucose	O-6-Deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-delta-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-Glucose	N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide	O-6-Deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->4)- D-Glucose				cas	21973-23-9;	;hmdb	HMDB06577;	;pmid	24027187	8639679;	;formula	C32H55NO25
chebi:106836				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		553.734	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)O[C@H](CCCCO1)C)[C@@H](C)CO)C	DPWBPPWCHVQSHF-UBRKHCEVSA-N	C32H47N3O5	InChI=1S/C32H47N3O5/c1-6-17-34(5)21-30-23(2)20-35(24(3)22-36)32(38)28-19-27(33-31(37)26-13-8-7-9-14-26)15-16-29(28)40-25(4)12-10-11-18-39-30/h7-9,13-16,19,23-25,30,36H,6,10-12,17-18,20-22H2,1-5H3,(H,33,37)/t23-,24+,25+,30-/m1/s1		chebi:24995		lincs	LSM-18191;	;formula	C32H47N3O5
chebi:117823				4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		QBUCHBBMZJBUJI-LVBDUCALSA-N	InChI=1S/C26H40F3N3O5/c1-17-15-32(18(2)16-33)25(35)21-13-20(31-24(34)10-11-26(27,28)29)8-9-22(21)37-19(3)7-5-6-12-36-23(17)14-30-4/h8-9,13,17-19,23,30,33H,5-7,10-12,14-16H2,1-4H3,(H,31,34)/t17-,18+,19+,23-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CNC	C26H40F3N3O5	531.609		chebi:24995		lincs	LSM-29272;	;formula	C26H40F3N3O5
chebi:124445				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		InChI=1S/C28H34N4O4/c1-18-16-32(19(2)17-33)27(34)14-21-13-22(11-12-25(21)36-26(18)15-29-3)30-28(35)31-24-10-6-8-20-7-4-5-9-23(20)24/h4-13,18-19,26,29,33H,14-17H2,1-3H3,(H2,30,31,35)/t18-,19-,26-/m0/s1	KOOMWTSRVMNQAA-DGUDUIIESA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CNC)[C@@H](C)CO	490.595	C28H34N4O4				lincs	LSM-35887;	;formula	C28H34N4O4
chebi:131175				2-methyl-2-butenoic acid [(9R)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h][1]benzopyran-9-yl] ester		RRHCDWLSHIIIIT-OAHLLOKOSA-N	C19H20O5	InChI=1S/C19H20O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/t15-/m1/s1	CC=C(C)C(=O)O[C@@H]1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C	328.360				lincs	LSM-2141;	;formula	C19H20O5
chebi:63231				alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer		N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	(Gal)2 (Glc)1 (GlcNAc)1 (LFuc)2 (Cer)1	IV2Fuc,III4Fuc-Lc4Cer	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide	N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	1308.39080	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	C57H99N2O31R	IV2-a-Fuc,III4-a-Fuc-Lc4Cer	alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer	Le(b) glycolipid	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	Le(b)-6		chebi:24121	chebi:36642		kegg	G00045;	;pmid	3392043	6198960	9111138;	;formula	C57H99N2O31R
chebi:118789				N-[(2S,3R,6S)-6-[2-[[(2,5-difluoroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-1,3-benzodioxole-5-carboxamide		477.459	InChI=1S/C23H25F2N3O6/c24-14-2-4-16(25)18(10-14)28-23(31)26-8-7-15-3-5-17(21(11-29)34-15)27-22(30)13-1-6-19-20(9-13)33-12-32-19/h1-2,4,6,9-10,15,17,21,29H,3,5,7-8,11-12H2,(H,27,30)(H2,26,28,31)/t15-,17+,21+/m0/s1	KQJSIDVYPJWNIL-LUQKVYGDSA-N	C1C[C@H]([C@H](O[C@@H]1CCNC(=O)NC2=C(C=CC(=C2)F)F)CO)NC(=O)C3=CC4=C(C=C3)OCO4	C23H25F2N3O6				lincs	LSM-30238;	;formula	C23H25F2N3O6
chebi:98524				methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate		371.407	STSQWNRYWIJNCW-HTWGDNNSSA-N	COC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	C16H21NO7S	InChI=1S/C16H21NO7S/c1-22-15(19)7-10-6-12-11-5-9(17-25(2,20)21)3-4-13(11)24-16(12)14(8-18)23-10/h3-5,10,12,14,16-18H,6-8H2,1-2H3/t10-,12+,14-,16-/m1/s1		chebi:35358		lincs	LSM-9903;	;formula	C16H21NO7S
chebi:95806				1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-phenylurea		InChI=1S/C23H34N6O4/c1-17-12-29(18(2)15-30)22(31)10-7-11-28-13-20(25-26-28)16-33-21(17)14-27(3)23(32)24-19-8-5-4-6-9-19/h4-6,8-9,13,17-18,21,30H,7,10-12,14-16H2,1-3H3,(H,24,32)/t17-,18-,21+/m0/s1	HYHIJLYQTCYSKX-BBTUJRGHSA-N	C23H34N6O4	458.555	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-7185;	;formula	C23H34N6O4
chebi:111806				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CNC)[C@@H](C)CO	456.536	SBTJRJPUBKNDRG-PONJGIIJSA-N	InChI=1S/C24H32N4O5/c1-15-13-28(16(2)14-29)23(30)20-11-18(7-10-21(20)33-22(15)12-25-3)27-24(31)26-17-5-8-19(32-4)9-6-17/h5-11,15-16,22,25,29H,12-14H2,1-4H3,(H2,26,27,31)/t15-,16-,22+/m0/s1	C24H32N4O5				lincs	LSM-23219;	;formula	C24H32N4O5
chebi:116209				3-[[3-[4-(3-chlorophenyl)-1-piperazinyl]-1-oxopropyl]amino]-4-methoxy-1H-indole-2-carboxylic acid methyl ester		InChI=1S/C24H27ClN4O4/c1-32-19-8-4-7-18-21(19)22(23(26-18)24(31)33-2)27-20(30)9-10-28-11-13-29(14-12-28)17-6-3-5-16(25)15-17/h3-8,15,26H,9-14H2,1-2H3,(H,27,30)	C24H27ClN4O4	470.949	GQKARFNRWGAMTR-UHFFFAOYSA-N	COC1=CC=CC2=C1C(=C(N2)C(=O)OC)NC(=O)CCN3CCN(CC3)C4=CC(=CC=C4)Cl				lincs	LSM-27665;	;formula	C24H27ClN4O4
chebi:104877				N-[[2-(1-piperidinyl)-4-thiophen-2-yl-5-thiazolyl]methylideneamino]carbamic acid methyl ester		AHMXJQJRAOUDND-UHFFFAOYSA-N	350.462	InChI=1S/C15H18N4O2S2/c1-21-15(20)18-16-10-12-13(11-6-5-9-22-11)17-14(23-12)19-7-3-2-4-8-19/h5-6,9-10H,2-4,7-8H2,1H3,(H,18,20)	C15H18N4O2S2	COC(=O)NN=CC1=C(N=C(S1)N2CCCCC2)C3=CC=CS3				lincs	LSM-16239;	;formula	C15H18N4O2S2
chebi:114364				(3aR,6aR)-5-(3-methoxyphenyl)-3-[oxo(2-pyrazinyl)methyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione		351.317	InChI=1S/C17H13N5O4/c1-26-10-4-2-3-9(7-10)22-16(24)12-13(20-21-14(12)17(22)25)15(23)11-8-18-5-6-19-11/h2-8,12,14,21H,1H3/t12-,14+/m0/s1	C17H13N5O4	COC1=CC=CC(=C1)N2C(=O)[C@@H]3[C@H](C2=O)NN=C3C(=O)C4=NC=CN=C4	NMOZCKQFQXCMBL-GXTWGEPZSA-N				lincs	LSM-25824;	;formula	C17H13N5O4
chebi:123611				1-[(2S,3S,6R)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propylurea		QCWCRAHEENXEDE-HYVNUMGLSA-N	CCCNC(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CCNS(=O)(=O)C2=CC=CC(=C2)F	C18H28FN3O5S	417.497	InChI=1S/C18H28FN3O5S/c1-2-9-20-18(24)22-16-7-6-14(27-17(16)12-23)8-10-21-28(25,26)15-5-3-4-13(19)11-15/h3-5,11,14,16-17,21,23H,2,6-10,12H2,1H3,(H2,20,22,24)/t14-,16+,17-/m1/s1				lincs	LSM-35053;	;formula	C18H28FN3O5S
chebi:31861				Molsidomine		C9H14N4O4	Molsidomine				cas	25717-80-0;	;kegg	D01320;	;formula	C9H14N4O4
chebi:96763				3-(4-fluorophenyl)-1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		InChI=1S/C23H33FN6O4/c1-16-11-30(17(2)14-31)22(32)5-4-10-29-12-20(26-27-29)15-34-21(16)13-28(3)23(33)25-19-8-6-18(24)7-9-19/h6-9,12,16-17,21,31H,4-5,10-11,13-15H2,1-3H3,(H,25,33)/t16-,17-,21-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)F)N=N2)[C@H](C)CO	C23H33FN6O4	476.545	IBNJZESYQXVKKB-CBGDNZLLSA-N		chebi:24995		lincs	LSM-8142;	;formula	C23H33FN6O4
chebi:99378				1-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C27H39N5O4/c1-18(2)29-27(34)30-21-10-11-23-24(13-21)36-17-20(4)32(15-22-9-7-8-12-28-22)14-19(3)25(35-6)16-31(5)26(23)33/h7-13,18-20,25H,14-17H2,1-6H3,(H2,29,30,34)/t19-,20+,25-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3	C27H39N5O4	497.631	YDXYYDXTJISMJT-DFIYOIEZSA-N		chebi:24995		lincs	LSM-10757;	;formula	C27H39N5O4
chebi:130751				(6R,7R,8S)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		410.507	InChI=1S/C24H30N2O4/c1-30-13-5-6-17-9-11-18(12-10-17)23-20-14-25(15-22(28)26(20)21(23)16-27)24(29)19-7-3-2-4-8-19/h9-12,19-21,23,27H,2-4,7-8,13-16H2,1H3/t20-,21+,23+/m0/s1	KDYLLPKCSGYBGM-QZNHQXDQSA-N	C24H30N2O4	COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4CCCCC4				lincs	LSM-42300;	;formula	C24H30N2O4
chebi:27916		chebi:840	chebi:19265		2'-hydroxychalcone		C15H12O2	2'-Hydroxychalcone	Oc1ccccc1C(=O)\\C=C\\c1ccccc1	AETKQQBRKSELEL-ZHACJKMWSA-N	224.25460	(2E)-1-(2-hydroxyphenyl)-3-phenylprop-2-en-1-one	InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H/b11-10+		chebi:23086		cas	888-12-0;	;kegg	C09321;	;pmid	1453084	18961699	20957597	23427769	10953045;	;formula	C15H12O2;	;reaxys	1911344
chebi:89739				PC(16:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))		GPCho(16:1w7/20:5w3)	GPCho(16:1/20:5)	Phosphatidylcholine(36:6)	Phosphatidylcholine(16:1w7/20:5w3)	PC(16:1n7/20:5n3)	Lecithin	Phosphatidylcholine(16:1n7/20:5n3)	778.052	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	IITWSVMUNFGFQI-MMWBFVNXSA-N	Phosphatidylcholine(16:1/20:5)	PC(16:1/20:5)	GPCho(16:1n7/20:5n3)	PC(16:1w7/20:5w3)	GPCho(36:6)	PC(36:6)	InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23,25,29,31,42H,6-7,9,11-13,15,18,22,24,26-28,30,32-41H2,1-5H3/b10-8-,16-14-,19-17-,21-20-,25-23-,31-29-/t42-/m1/s1	1-Palmitoleoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine	PC aa C36:6	(2-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	C44H76NO8P		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08017;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H76NO8P;	;pmid	24023812
chebi:50872				boron nitride nanotube		BNNT	BN nanotube	BN		chebi:50883		formula	BN
chebi:110034				2-fluoro-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		491.555	LKWROLXNVKNHNW-RRQZXNHTSA-N	InChI=1S/C28H30FN3O4/c1-18-15-32(19(2)17-33)28(35)23-13-21(20-9-5-4-6-10-20)14-30-26(23)36-25(18)16-31(3)27(34)22-11-7-8-12-24(22)29/h4-14,18-19,25,33H,15-17H2,1-3H3/t18-,19-,25+/m1/s1	C28H30FN3O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO				lincs	LSM-21461;	;formula	C28H30FN3O4
chebi:112849				N-(2-oxolanylmethyl)-2-(7-oxo-3-phenyl-6-triazolo[4,5-d]pyrimidinyl)acetamide		C17H18N6O3	C1CC(OC1)CNC(=O)CN2C=NC3=C(C2=O)N=NN3C4=CC=CC=C4	354.364	NEDWIKFMEFVLJK-UHFFFAOYSA-N	InChI=1S/C17H18N6O3/c24-14(18-9-13-7-4-8-26-13)10-22-11-19-16-15(17(22)25)20-21-23(16)12-5-2-1-3-6-12/h1-3,5-6,11,13H,4,7-10H2,(H,18,24)				lincs	LSM-24259;	;formula	C17H18N6O3
chebi:64835				1,6-kestotetraose		(Fruf)3 (Glc)1	InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(7-40-23(6-29)19(37)14(32)10(3-27)43-23)20(38)15(33)11(44-24)4-39-22(5-28)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1	bifurcose	1,6-kestotetraose	beta-D-fructofuranosyl-(2->1)-[beta-D-fructofuranosyl-(2->6)]-beta-D-fructofuranosyl alpha-D-glucopyranoside	OC[C@H]1O[C@H](O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	666.57770	MMYFQTWHKPSUDE-DLQNOBSRSA-N	C24H42O21				kegg	G03300;	;formula	C24H42O21;	;agr	IND20501110;	;metacyc	BIFURCOSE;	;pmid	1797396	12231699	21196473	1473106	9009230	19860446	16652946	20828870;	;reaxys	4834573
chebi:65021				D-glucosyl indole-3-carboxylate		I3CO2Glc	1-O-(1H-indol-3-ylcarbonyl)-D-glucopyranose	1-(indol-3-ylcarbonyl)-D-glucose	InChI=1S/C15H17NO7/c17-6-10-11(18)12(19)13(20)15(22-10)23-14(21)8-5-16-9-4-2-1-3-7(8)9/h1-5,10-13,15-20H,6H2/t10-,11-,12+,13-,15?/m1/s1	323.29800	OC[C@H]1OC(OC(=O)c2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O	OQZPHKHJQADXAS-CKMVWSRUSA-N	C15H17NO7		chebi:35436		pmid	19567706;	;formula	C15H17NO7
chebi:5534				Grandidentatin		ZTMPDTJBTNGZJH-QMZLQNRASA-N	Grandidentatin	OC[C@H]1O[C@@H](O[C@@H]2CCCC[C@@H]2O)[C@H](OC(=O)\\C=C\\c2ccc(O)cc2)[C@@H](O)[C@@H]1O	InChI=1S/C21H28O9/c22-11-16-18(26)19(27)20(21(29-16)28-15-4-2-1-3-14(15)24)30-17(25)10-7-12-5-8-13(23)9-6-12/h5-10,14-16,18-24,26-27H,1-4,11H2/b10-7+/t14-,15+,16+,18+,19-,20+,21+/m0/s1	424.442	C21H28O9		chebi:36087		cas	15732-48-6;	;kegg	C10463;	;knapsack	C00002749;	;formula	C21H28O9
chebi:100197				N-[(5S,6R,9S)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		InChI=1S/C29H45N3O4/c1-20-16-32(17-22-9-6-5-7-10-22)21(2)19-36-26-15-24(30-28(33)23-11-8-12-23)13-14-25(26)29(34)31(3)18-27(20)35-4/h13-15,20-23,27H,5-12,16-19H2,1-4H3,(H,30,33)/t20-,21+,27-/m1/s1	499.686	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4CCCCC4	ZYUAJIZJWFLNII-PBDKAQRYSA-N	C29H45N3O4		chebi:24995		lincs	LSM-11574;	;formula	C29H45N3O4
chebi:41401				CANALINE		Canaline	134.13388	FQPGMQABJNQLLF-VKHMYHEASA-N	C4H10N2O3	O-amino-L-homoserine	InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1	CANALINE	[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])ON([H])[H]		chebi:83822		cas	496-93-5;	;pdbechem	CAN;	;kegg	C08270;	;knapsack	C00001346;	;formula	C4H10N2O3
chebi:63259				beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp		beta-D-glucopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranose	beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranose	CWVRQJBCBCTFLT-XXFCETQUSA-N	C18H32O15	488.43770	InChI=1S/C18H32O15/c1-4-14(32-18-11(25)9(23)7(21)5(2-19)31-18)10(24)12(26)17(29-4)33-15-8(22)6(3-20)30-16(28)13(15)27/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8+,9-,10-,11+,12+,13+,14-,15-,16+,17-,18-/m0/s1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	beta-D-Glc-(1->4)-alpha-L-Rha-(1->3)-beta-D-Glc	beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp				pmid	15148314	16630576	16893885	10441389;	;formula	C18H32O15
chebi:81394				5,6-Indolequinone-2-carboxylic acid		InChI=1S/C9H5NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10H,(H,13,14)	191.14030	C9H5NO4	FXURFKFOPCZEKG-UHFFFAOYSA-N	OC(=O)c1cc2=CC(=O)C(=O)C=c2[nH]1				kegg	C17938;	;formula	C9H5NO4
chebi:31642				gadodiamide hydrate		gadolinium 5,8-bis(carboxylatomethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oate hydrate	[N,N-bis(2-{[(carboxy-kappaO)methyl][2-(methylamino)-2-(oxo-kappaO)ethyl]amino-kappaN}ethyl)glycinato(3-)-kappa(2)N,O]gadolinium--water (1/1)	Gadodiamide	InChI=1S/C16H29N5O8.Gd.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;1H2/q;+3;/p-3	gadodiamidum	gadolinium [bis(2-{(carboxylatomethyl)[2-(methylamino)-2-oxoethyl]amino}ethyl)amino]acetate--water (1/1)	591.67000	C16H28GdN5O9	Gadodiamide hydrate	[H]O[H].CNC1=[O][Gd+3]234567[O-]C(=O)C[N]2(CC[N]3(CC(=O)[O-]4)C1)CC[N]5(CC(=O)[O-]6)CC(NC)=[O]7	gadodiamida	XPCLDSMKWNNKOM-UHFFFAOYSA-K	Omniscan				cas	122795-43-1;	;drugbank	DB00225;	;kegg	C13106	D01645;	;gmelin	898533;	;formula	C16H28GdN5O9
chebi:90378				beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-Man-(1->6)-[beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcNAc		4344.968	Galbeta1-3GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2(Galbeta1-3GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-6)Manalpha1-6(Galbeta1-3GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4(Fucalpha1-6)GlcNAcbeta	Galb1-3GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-6(Galb1-3GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2)Mana1-6(Galb1-3GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4(Fuca1-6)GlcNAcb	InChI=1S/C166H275N11O120/c1-36-82(209)106(233)112(239)154(254-36)252-35-70-130(98(225)71(143(250)255-70)167-37(2)198)278-145-73(169-39(4)200)100(227)129(62(27-192)270-145)285-164-122(249)140(295-166-142(110(237)86(213)51(16-181)268-166)297-150-78(174-44(9)205)105(232)128(67(32-197)275-150)284-160-118(245)136(93(220)57(22-187)264-160)291-148-76(172-42(7)203)103(230)126(65(30-195)273-148)282-163-121(248)139(96(223)60(25-190)267-163)294-153-81(177-47(12)208)133(90(217)54(19-184)258-153)288-157-115(242)109(236)85(212)50(15-180)261-157)97(224)69(276-164)34-253-165-141(296-149-77(173-43(8)204)104(231)127(66(31-196)274-149)283-159-117(244)135(92(219)56(21-186)263-159)290-147-75(171-41(6)202)102(229)125(64(29-194)272-147)281-162-120(247)138(95(222)59(24-189)266-162)293-152-80(176-46(11)207)132(89(216)53(18-183)257-152)287-156-114(241)108(235)84(211)49(14-179)260-156)111(238)87(214)68(277-165)33-251-144-72(168-38(3)199)99(226)123(61(26-191)269-144)279-158-116(243)134(91(218)55(20-185)262-158)289-146-74(170-40(5)201)101(228)124(63(28-193)271-146)280-161-119(246)137(94(221)58(23-188)265-161)292-151-79(175-45(10)206)131(88(215)52(17-182)256-151)286-155-113(240)107(234)83(210)48(13-178)259-155/h36,48-166,178-197,209-250H,13-35H2,1-12H3,(H,167,198)(H,168,199)(H,169,200)(H,170,201)(H,171,202)(H,172,203)(H,173,204)(H,174,205)(H,175,206)(H,176,207)(H,177,208)/t36-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83-,84-,85-,86+,87+,88+,89+,90+,91-,92-,93-,94-,95-,96-,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107-,108-,109-,110-,111-,112-,113+,114+,115+,116+,117+,118+,119+,120+,121+,122-,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134-,135-,136-,137-,138-,139-,140-,141-,142-,143+,144+,145-,146-,147-,148-,149-,150-,151-,152-,153-,154+,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166+/m0/s1	KYTIPNKTEKQFFX-BKQDUIRASA-N	Galbeta1-3GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-6(Galbeta1-3GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2)Manalpha1-6(Galbeta1-3GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4(Fucalpha1-6)GlcNAcbeta	C166H275N11O120	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl-(1->6)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosamine	[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O)NC(C)=O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O[C@H]%13[C@@H]([C@H]([C@@H]([C@H](O%13)CO)O)O[C@H]%14[C@@H]([C@H]([C@H]([C@H](O%14)CO)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O)NC(C)=O)O)O[C@@H]%15[C@H]([C@H]([C@@H]([C@H](O%15)CO)O)O)O[C@H]%16[C@@H]([C@H]([C@@H]([C@H](O%16)CO)O[C@H]%17[C@@H]([C@H]([C@H]([C@H](O%17)CO)O)O[C@H]%18[C@@H]([C@H]([C@@H]([C@H](O%18)CO)O[C@H]%19[C@@H]([C@H]([C@H]([C@H](O%19)CO)O)O[C@H]%20[C@@H]([C@H]([C@@H]([C@H](O%20)CO)O)O[C@H]%21[C@@H]([C@H]([C@H]([C@H](O%21)CO)O)O)O)NC(C)=O)O)O)NC(C)=O)O)O)NC(C)=O)O)O[C@H]%22[C@@H]([C@H]([C@@H](O[C@@H]%22CO)O[C@H]%23[C@@H]([C@H]([C@@H](O[C@@H]%23CO[C@H]%24[C@H]([C@@H]([C@@H]([C@@H](O%24)C)O)O)O)O)NC(=O)C)O)NC(=O)C)O	beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-LFucp-(1->6)]-beta-D-GlcpNAc	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranose				pmid	25568069;	;formula	C166H275N11O120
chebi:109834				N-[[4-(2-ethoxyphenyl)-1-piperazinyl]-sulfanylidenemethyl]-1-adamantanecarboxamide		InChI=1S/C24H33N3O2S/c1-2-29-21-6-4-3-5-20(21)26-7-9-27(10-8-26)23(30)25-22(28)24-14-17-11-18(15-24)13-19(12-17)16-24/h3-6,17-19H,2,7-16H2,1H3,(H,25,28,30)	427.605	C24H33N3O2S	VKOGOVJXOGKGCJ-UHFFFAOYSA-N	CCOC1=CC=CC=C1N2CCN(CC2)C(=S)NC(=O)C34CC5CC(C3)CC(C5)C4				lincs	LSM-21262;	;formula	C24H33N3O2S
chebi:97861				N-[(2R,3R,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-methoxybenzenesulfonamide		344.428	InChI=1S/C15H24N2O5S/c1-21-12-3-2-4-13(9-12)23(19,20)17-14-6-5-11(7-8-16)22-15(14)10-18/h2-4,9,11,14-15,17-18H,5-8,10,16H2,1H3/t11-,14-,15+/m1/s1	COC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCN	C15H24N2O5S	FUQFZQORNFVFMN-DFBGVHRSSA-N				lincs	LSM-9240;	;formula	C15H24N2O5S
chebi:124434				1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	JDCHXCNXENSYDX-IEOSBIPESA-N	InChI=1S/C32H41N5O5/c1-20(2)33-32(41)36(5)18-29-21(3)17-37(22(4)19-38)30(39)16-24-15-25(13-14-28(24)42-29)34-31(40)35-27-12-8-10-23-9-6-7-11-26(23)27/h6-15,20-22,29,38H,16-19H2,1-5H3,(H,33,41)(H2,34,35,40)/t21-,22-,29-/m1/s1	C32H41N5O5	575.700				lincs	LSM-35876;	;formula	C32H41N5O5
chebi:124180				1-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C29H35Cl2N5O5	604.526	InChI=1S/C29H35Cl2N5O5/c1-16-12-36(17(2)15-37)28(38)21-7-6-8-24(32-29(39)33-26-18(3)34-41-19(26)4)27(21)40-25(16)14-35(5)13-20-9-10-22(30)23(31)11-20/h6-11,16-17,25,37H,12-15H2,1-5H3,(H2,32,33,39)/t16-,17-,25+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	XZKSGWSUUNDQRD-XOWTYJCDSA-N		chebi:23697		lincs	LSM-35622;	;formula	C29H35Cl2N5O5
chebi:100988				N-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C	C27H35N3O5	InChI=1S/C27H35N3O5/c1-18-15-30(20(3)31)19(2)17-35-24-12-11-22(28-26(32)13-21-9-7-6-8-10-21)14-23(24)27(33)29(4)16-25(18)34-5/h6-12,14,18-19,25H,13,15-17H2,1-5H3,(H,28,32)/t18-,19+,25-/m1/s1	BBRWISDMGXAAHU-HHJKRLRDSA-N	481.585		chebi:24995		lincs	LSM-12361;	;formula	C27H35N3O5
chebi:39469				1,2,5-thiadiazole		c1cnsn1	2,1,3-thiadiazole	86.11676	1,2,5-thiadiazole	C2H2N2S	UDGKZGLPXCRRAM-UHFFFAOYSA-N	InChI=1S/C2H2N2S/c1-2-4-5-3-1/h1-2H		chebi:39467		cas	288-39-1;	;beilstein	605622;	;gmelin	100848;	;formula	C2H2N2S
chebi:106119				(2S)-2-[(4R,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C27H34N2O7S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	530.635	InChI=1S/C27H34N2O7S/c1-19-14-29(20(2)17-30)37(31,32)27-10-8-21(6-5-11-33-4)12-25(27)36-26(19)16-28(3)15-22-7-9-23-24(13-22)35-18-34-23/h7-10,12-13,19-20,26,30H,11,14-18H2,1-4H3/t19-,20+,26+/m1/s1	RYIFWOIJOZENBD-GOHWNWGWSA-N				lincs	LSM-17480;	;formula	C27H34N2O7S
chebi:90412				N-benzoyl-L-phenylalanine		C([C@H](CC1=CC=CC=C1)NC(=O)C=2C=CC=CC2)(=O)O	Bz-Phe-OH	(S)-2-benzamido-3-phenylpropanoic acid	C16H15NO3	InChI=1S/C16H15NO3/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18)(H,19,20)/t14-/m0/s1	N-benzoylphenylalanine	NPKISZUVEBESJI-AWEZNQCLSA-N	(S)-2-benzamido-3-phenylpropionic acid	269.296	N-benzoyl-(S)-phenylalanine	Bz-L-Phe-OH	N(alpha)-benzoyl-L-phenylalanine	N-benzoyl-L-phenylalanine		chebi:90419	chebi:77673		cas	2566-22-5;	;pmid	11083057	11034784	16375280	18211052;	;formula	C16H15NO3;	;reaxys	2131801
chebi:110862				4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C26H40F3N3O5/c1-17-15-32(18(2)16-33)25(35)21-13-20(31-24(34)10-11-26(27,28)29)8-9-22(21)37-19(3)7-5-6-12-36-23(17)14-30-4/h8-9,13,17-19,23,30,33H,5-7,10-12,14-16H2,1-4H3,(H,31,34)/t17-,18+,19-,23-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CNC	C26H40F3N3O5	531.609	QBUCHBBMZJBUJI-YWNPBTLJSA-N		chebi:24995		lincs	LSM-22306;	;formula	C26H40F3N3O5
chebi:36189				spirosolane		spirosolane	InChI=1S/C27H45NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24,28H,5-16H2,1-4H3/t17?,18-,19?,20+,21-,22-,23-,24-,25-,26-,27?/m0/s1	tomatanine	KOZCINYDCJVLDW-YOGGMVBGSA-N	399.65234	C27H45NO	[H][C@]12C[C@@]3([H])[C@]4([H])CCC5CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C1(CCC(C)CN1)O2				cas	34471-97-1;	;formula	C27H45NO
chebi:129207				N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(4,4,4-trifluoro-1-oxobutyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		InChI=1S/C35H42F3N5O5/c1-22-18-43(23(2)21-44)33(46)17-26-16-27(40-32(45)14-15-35(36,37)38)12-13-30(26)48-31(22)20-42(3)19-24-8-10-25(11-9-24)34(47)41-29-7-5-4-6-28(29)39/h4-13,16,22-23,31,44H,14-15,17-21,39H2,1-3H3,(H,40,45)(H,41,47)/t22-,23-,31-/m1/s1	C35H42F3N5O5	669.735	QQBXNGROOKAAKB-CEFNRUSXSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@H](C)CO		chebi:22702		lincs	LSM-40758;	;formula	C35H42F3N5O5
chebi:71370				N-(2-hydroxyheptadecanoyl)-15-methylhexadecasphing-4-enine		OJNOJCLSMHWCPM-RKQLYBNLSA-N	CCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	InChI=1S/C34H67NO4/c1-4-5-6-7-8-9-10-11-12-15-19-22-25-28-33(38)34(39)35-31(29-36)32(37)27-24-21-18-16-13-14-17-20-23-26-30(2)3/h24,27,30-33,36-38H,4-23,25-26,28-29H2,1-3H3,(H,35,39)/b27-24+/t31-,32+,33?/m0/s1	553.90010	C34H67NO4	N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]-2-hydroxyheptadecanamide		chebi:70846		formula	C34H67NO4
chebi:86916				p-Methoxy coumaryl alcohol		COC1=CC=C(\\C=C\\CO)C=C1	InChI=1S/C10H12O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7,11H,8H2,1H3/b3-2+	NYICIIFSBJOBKE-NSCUHMNNSA-N	164.083729624	C10H12O2				formula	C10H12O2
chebi:5932				insulin dithiol		Insulin dithiol		chebi:17999		kegg	C02288
chebi:61647				cholesteryl 6-O-palmitoyl-beta-D-galactoside		ACGal C16	cholesteryl 6-O-palmitoyl-beta-D-galactopyranoside	cholest-5-en-3beta-yl 6-O-palmitoyl-beta-D-galactopyranoside	cholest-5-en-3beta-yl 6-O-hexadecanoyl-beta-D-galactoside	InChI=1S/C49H86O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(50)54-33-42-44(51)45(52)46(53)47(56-42)55-37-28-30-48(5)36(32-37)24-25-38-40-27-26-39(35(4)22-20-21-34(2)3)49(40,6)31-29-41(38)48/h24,34-35,37-42,44-47,51-53H,7-23,25-33H2,1-6H3/t35-,37+,38+,39-,40+,41+,42-,44+,45+,46-,47-,48+,49-/m1/s1	ACGal	YPMUZVRAVKLKGC-HJFSTSJRSA-N	C49H86O7	787.20290	cholest-5-en-3beta-yl 6-O-hexadecanoyl-beta-D-galactopyranoside	cholesteryl 6-O-hexadecanoyl-beta-D-galactopyranoside	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C		chebi:61629		pmid	26884207	20143357;	;formula	C49H86O7;	;reaxys	10143687
chebi:2873		chebi:68382		asiatic acid		(2alpha,3beta)-2,3,23-trihydroxyurs-12-en-28-oic acid	InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1	[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)[C@@]2(C)CO	C30H48O5	488.69910	JXSVIVRDWWRQRT-UYDOISQJSA-N	Asiatic acid		chebi:25384		pdbechem	0AS;	;kegg	C08617;	;formula	488.69910	C30H48O5;	;cas	464-92-6;	;patent	TW200938215	JP2012092110;	;pmid	23102509	21561086	21288041	21265555;	;knapsack	C00003739;	;reaxys	2712715
chebi:99408				N-[(2S,4aR,12aR)-2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide		C28H35N3O6	CC(C)C(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@@H](CC[C@H](O3)CC(=O)NCC4=CC=C(C=C4)OC)N(C2=O)C	InChI=1S/C28H35N3O6/c1-17(2)27(33)30-19-7-12-24-22(13-19)28(34)31(3)23-11-10-21(37-25(23)16-36-24)14-26(32)29-15-18-5-8-20(35-4)9-6-18/h5-9,12-13,17,21,23,25H,10-11,14-16H2,1-4H3,(H,29,32)(H,30,33)/t21-,23+,25-/m0/s1	WOMWNJCZYVCUPK-PWWKTKHKSA-N	509.595		chebi:51683		lincs	LSM-10787;	;formula	C28H35N3O6
chebi:117745				N-[(3S,9S,10S)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C35H50N4O6	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h13-18,20,24-26,28,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26-,32+/m0/s1	LKIIRWUIYHEPDR-ZVJSOJQNSA-N	622.796		chebi:24995		lincs	LSM-29194;	;formula	C35H50N4O6
chebi:78772				alpha-ascarylopyranose		KYPWIZMAJMNPMJ-SLPGGIOYSA-N	C[C@@H]1O[C@@H](O)[C@H](O)C[C@H]1O	148.15710	3,6-dideoxy-alpha-L-mannopyranose	3,6-dideoxy-alpha-L-arabino-hexopyranose	C6H12O4	InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5+,6+/m0/s1	alpha-L-ascarylopyranose		chebi:78771		reaxys	4903685;	;formula	C6H12O4
chebi:79450				17beta-Hydroxy-2-methylandrost-1,4-dien-3-one		C20H28O2	KRLNSPRYFLSTPO-GJCUDGATSA-N	InChI=1S/C20H28O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h10-11,14-16,18,22H,4-9H2,1-3H3/t14-,15-,16-,18-,19-,20-/m0/s1	300.43510	CC1=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCC2=CC1=O				kegg	C14925;	;formula	C20H28O2
chebi:76152				(8Z,11Z,14Z)-heptadecatrienoate		FAFSAZIEJFMBBY-PDBXOOCHSA-M	CC\\C=C/C\\C=C/C\\C=C/CCCCCCC([O-])=O	(8Z,11Z,14Z)-heptadecatrienoate(1-)	(8Z,11Z,14Z)-heptadeca-8,11,14-trienoate	InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h3-4,6-7,9-10H,2,5,8,11-16H2,1H3,(H,18,19)/p-1/b4-3-,7-6-,10-9-	(8Z,11Z,14Z)-heptadecatrienoate	263.39510	C17H27O2		chebi:76567	chebi:59203	chebi:57560		formula	C17H27O2
chebi:62035				(R)-N(2)-carboxyethyl-2'-deoxyguanosine		C[C@@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1)C(O)=O	(R)-N(2)-1-(carboxyethyl)-2'-deoxyguanosine	339.30400	InChI=1S/C13H17N5O6/c1-5(12(22)23)15-13-16-10-9(11(21)17-13)14-4-18(10)8-2-6(20)7(3-19)24-8/h4-8,19-20H,2-3H2,1H3,(H,22,23)(H2,15,16,17,21)/t5-,6+,7-,8-/m1/s1	N(2)-(R)-carboxyethyl-2'-deoxyguanosine	MXNKUBJIXVVNPY-ULAWRXDQSA-N	C13H17N5O6		chebi:62029		pmid	15487900;	;formula	C13H17N5O6
chebi:85494				4-hydroxy-6-(2-oxoundec-10-en-1-yl)pyran-2-one		C16H22O4	278.34350	9-decenoyl tetraketide pyrone	Oc1cc(CC(=O)CCCCCCCC=C)oc(=O)c1	4-hydroxy-6-(2-oxoundec-10-en-1-yl)pyran-2-one	InChI=1S/C16H22O4/c1-2-3-4-5-6-7-8-9-13(17)10-15-11-14(18)12-16(19)20-15/h2,11-12,18H,1,3-10H2	4-hydroxy-6-(2-oxoundec-10-en-1-yl)-2H-pyran-2-one	YMYRTIQKNKALOE-UHFFFAOYSA-N		chebi:85511		reaxys	10181602;	;formula	C16H22O4;	;pmid	15984864
chebi:61618				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-D-Manp		(Man)4	InChI=1S/C24H42O21/c25-1-5-9(27)14(32)19(37)23(42-5)45-20-16(34)10(28)6(2-26)43-24(20)40-4-8-12(30)15(33)18(36)22(44-8)39-3-7-11(29)13(31)17(35)21(38)41-7/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22+,23-,24+/m1/s1	alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-D-Man	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose	OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-D-mannose	666.57770	OWQDEWKZZAJJQK-FSSALSTQSA-N	C24H42O21				kegg	G01369;	;pmid	1368530;	;formula	C24H42O21
chebi:48469				pyrimidinimine		pyrimidinimines		chebi:24783		formula	
chebi:78015				3-nitroso-2-phenylimidazo[1,2-a]pyrimidine		C12H8N4O	3-nitroso-2-phenylimidazo[1,2-a]pyrimidine	InChI=1S/C12H8N4O/c17-15-11-10(9-5-2-1-3-6-9)14-12-13-7-4-8-16(11)12/h1-8H	O=Nc1c(nc2ncccn12)-c1ccccc1	224.21810	HIZISRIQSINMOY-UHFFFAOYSA-N	NSC 77443				cas	28103-25-5;	;reaxys	613957;	;formula	C12H8N4O
chebi:43931		chebi:6880		methyllycaconitine		XLTANAWLDBYGFU-VTLKBQQISA-N	InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33-,34-,35+,36-,37+/m0/s1	Methyllycaconitine	[H]O[C@]12C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]3([H])C([H])([H])[C@]([H])([C@]1([H])[C@@]3([H])OC([H])([H])[H])[C@@]13[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])OC(=O)c5c([H])c([H])c([H])c([H])c5N5C(=O)C([H])([H])[C@@]([H])(C5=O)C([H])([H])[H])C([H])([H])N(C([H])([H])C([H])([H])[H])[C@]1([H])[C@]2(O[H])[C@@]([H])(OC([H])([H])[H])[C@@]34[H]	METHYLLYCACONITINE	[(1beta,5alpha,6alpha,8alpha,9alpha,13alpha,14beta,16alpha)-20-ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate	682.80038	C37H50N2O10				cas	21019-30-7;	;pdbechem	MLK;	;kegg	C08699;	;knapsack	C00028578	C00001655;	;formula	C37H50N2O10
chebi:31563				Etamsylate		Etamsylate	Ethamsylate	C6H6O5S.C4H11N				cas	2624-44-4;	;kegg	D01282;	;formula	C6H6O5S.C4H11N
chebi:70957				N-(2-hydroxyoctacosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		InChI=1S/C50H103N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32-35-38-41-48(54)50(56)51-46(44-60-61(57,58)59-43-42-52(4,5)6)49(55)47(53)40-37-34-31-29-28-30-33-36-39-45(2)3/h45-49,53-55H,7-44H2,1-6H3,(H-,51,56,57,58)/t46-,47+,48?,49-/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	891.33520	DQIGKIUMICMIAM-GMENNFPBSA-N	4-hydroxy-N-(2-hydroxyoctacosanoyl)-15-methylhexadecasphinganine-1-phosphocholine	C50H103N2O8P		chebi:70776		formula	C50H103N2O8P
chebi:15873		chebi:42901	chebi:12317	chebi:4164		alpha-D-glucosamine 6-phosphate		alpha-D-glucosamine 6-(dihydrogen phosphate)	XHMJOUIAFHJHBW-UKFBFLRUSA-N	259.15106	InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1	C6H14NO8P	2-amino-2-deoxy-alpha-D-glucopyranose 6-(dihydrogen phosphate)	2-amino-2-deoxy-6-O-phosphono-alpha-D-glucopyranose	N[C@H]1[C@@H](O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O	GLUCOSAMINE 6-PHOSPHATE		chebi:47987		pmid	18842060;	;pdbechem	GLP;	;kegg	C00352;	;hmdb	HMDB01254;	;formula	C6H14NO8P;	;drugbank	DB02657;	;reaxys	8137152;	;metacyc	CPD-13469
chebi:69445				1-methyluracil		Cn1ccc(=O)[nH]c1=O	126.11330	XBCXJKGHPABGSD-UHFFFAOYSA-N	1-methylpyrimidine-2,4(1H,3H)-dione	C5H6N2O2	InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)				cas	615-77-0;	;pmid	12903356	2619960	1210140	19058265;	;formula	C5H6N2O2;	;reaxys	116505
chebi:86610				Dihydrodehydrodiisoeugenol		CCCC1=CC=2C(C)C(C=3C=CC(=C(C3)OC)O)OC2C(=C1)OC	C20H24O4	KXTZWNLTEJAHKW-UHFFFAOYSA-N	328.167459248	InChI=1S/C20H24O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h7-12,19,21H,5-6H2,1-4H3				formula	C20H24O4
chebi:126765				N-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		601.799	InChI=1S/C32H47N3O6S/c1-23-19-35(24(2)22-36)32(37)29-18-27(33-42(38,39)28-11-6-5-7-12-28)15-16-30(29)41-25(3)10-8-9-17-40-31(23)21-34(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,33,36H,8-10,13-14,17,19-22H2,1-4H3/t23-,24+,25-,31-/m0/s1	C32H47N3O6S	BVXYTNIWYSYKAL-PBANKSGMSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4		chebi:24995		lincs	LSM-38328;	;formula	C32H47N3O6S
chebi:85976				edoxaban(1+)		C24H31ClN7O4S	[H+].CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1	InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/p+1/t13-,15-,17+/m0/s1	HGVDHZBSSITLCT-JLJPHGGASA-O	549.06500	edoxaban cation				formula	C24H31ClN7O4S
chebi:90620				vatalanib		PTK 787	CGP 79787	vatalanib	CGP79787	PTK/ZK	N-(p-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine	YCOYDOIWSSHVCK-UHFFFAOYSA-N	N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine	C20H15ClN4	N1=NC(=C2C(=C1CC=3C=CN=CC3)C=CC=C2)NC4=CC=C(C=C4)Cl	PTK787	346.814	CGP-79787	ZK-232934	N-(4-chlorophenyl)-4-(4-pyridinylmethyl)-1-phthalazinamine	PTK-787	InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)				wikipedia	Vatalanib;	;lincs	LSM-5774;	;kegg	D06285;	;formula	C20H15ClN4;	;cas	212141-54-3;	;drugbank	DB04879;	;pmid	26206183	24799063	25340839	22197613	22664478	21617019	22910317	24838014	24449400	26403354	24939212	23700288	16882767	23488610;	;reaxys	8638800
chebi:67851				pescaprein XXI		C72H116O25	(11S)-jalapinolic acid 11-O-alpha-L-rhamnopyranosyl-(1->3)-O-[3-O-(trans-cinnamoyl)-4-O-(2S-methylbutanoyl)-alpha-L-rhamnopyranosyl-(1->4)]-O-[2-O-n-dodecanoyl]-alpha-L-rhamnopyranosyl-(1->4)-O-alpha-L-rhamnopyranosyl-(1->2)-O-beta-D-fucopyranoside-(1,3''-lactone)	CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\\C=C\\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	InChI=1S/C72H116O25/c1-10-13-15-16-17-18-21-24-32-38-50(74)92-66-65(97-68-56(80)54(78)52(76)42(5)84-68)61(94-69-57(81)62(59(44(7)86-69)93-67(83)41(4)12-3)91-51(75)40-39-47-33-28-26-29-34-47)46(9)88-72(66)95-60-45(8)87-70-58(82)63(60)90-49(73)37-31-25-22-19-20-23-30-36-48(35-27-14-11-2)89-71-64(96-70)55(79)53(77)43(6)85-71/h26,28-29,33-34,39-46,48,52-66,68-72,76-82H,10-25,27,30-32,35-38H2,1-9H3/b40-39+/t41-,42-,43+,44-,45-,46-,48-,52-,53-,54+,55-,56+,57+,58+,59-,60-,61-,62-,63-,64+,65+,66+,68-,69-,70-,71-,72-/m0/s1	1381.67640	NDKPFZJXDUTDOW-YEMYNBOPSA-N		chebi:63944	chebi:87659	chebi:36087		reaxys	21523286;	;formula	C72H116O25;	;pmid	21338052
chebi:58850				(3S)-3-hydroxy-L-asparagine zwitterion		148.11730	VQTLPSCRBFYDNX-LWMBPPNESA-N	InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2-/m0/s1	(2S,3S)-4-amino-2-ammonio-3-hydroxy-4-oxobutanoate	C4H8N2O4	(2S,3S)-4-amino-2-azaniumyl-3-hydroxy-4-oxobutanoate	(2S,3S)-3-hydroxyasparagine	NC(=O)[C@@H](O)[C@H]([NH3+])C([O-])=O	(2S,3S)-2-azaniumyl-3-carbamoyl-3-hydroxypropanoate				formula	C4H8N2O4
chebi:93645				(6aS,13bR)-11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-ol		DMJWENQHWZZWDF-PKOBYXMFSA-N	CN1CCC2=CC(=C(C=C2[C@@H]3[C@@H]1CCC4=CC=CC=C34)O)Cl	313.822	InChI=1S/C19H20ClNO/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21/h2-5,10-11,17,19,22H,6-9H2,1H3/t17-,19+/m0/s1	C19H20ClNO				lincs	LSM-4115;	;formula	C19H20ClNO
chebi:132114				UDP-N-acetyl-alpha-D-galactosamine 4-sulfate(3-)		ITVFJXYJMFKBES-ACMLXWNCSA-K	UDP-N-acetyl-alpha-D-galactosamine 4-sulfate	InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/p-3/t7-,8-,10-,11-,12-,13-,14+,15-,16-/m1/s1	684.395	C17H24N3O20P2S	C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS(=O)(=O)[O-])O)NC(=O)C)(=O)[O-])(=O)[O-]		chebi:58188		formula	C17H24N3O20P2S
chebi:87671				new fuchsin		C.I. Basic Violet 2	Basic violet 2	C.I. 42520	New fuchsine	4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-iminium chloride	InChI=1S/C22H23N3.ClH/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18;/h4-12,23H,24-25H2,1-3H3;1H	C22H24ClN3	magenta III	Cl.C=1C(=CC(=C(C1)N)C)C(=C2C=C(C(=N)C=C2)C)C=3C=C(C(=CC3)N)C	IPSIPYMEZZPCPY-UHFFFAOYSA-N	New magenta	Neofuchsine	Trimethyl fuchsin	365.900	4,4'-[(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methylene]bis(2-methylaniline) hydrochloride				cas	3248-91-7;	;wikipedia	New_fuchsine;	;pmid	23977956;	;formula	C22H24ClN3;	;reaxys	8740867
chebi:130715				LSM-42264		CN(C)CC(=O)N1CCCCN2[C@@H](C1)[C@@H]([C@@H]2CO)C3=CC=C(C=C3)C=CC4=CC=CC=C4	ZAHXKZOKOUSJMC-KLJDGLGGSA-N	InChI=1S/C27H35N3O2/c1-28(2)19-26(32)29-16-6-7-17-30-24(18-29)27(25(30)20-31)23-14-12-22(13-15-23)11-10-21-8-4-3-5-9-21/h3-5,8-15,24-25,27,31H,6-7,16-20H2,1-2H3/t24-,25-,27-/m0/s1	C27H35N3O2	433.587				lincs	LSM-42264;	;formula	C27H35N3O2
chebi:58967				(2E,4S)-4-hydroxynon-2-enal		(2E,4S)-4-hydroxynon-2-enal	InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+/t9-/m0/s1	156.22210	[H]C(=O)\\C=C\\[C@@H](O)CCCCC	C9H16O2	JVJFIQYAHPMBBX-IWGCBNPKSA-N	S-HNE		chebi:58968		pmid	16603628	26437435;	;formula	C9H16O2
chebi:110308				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(propylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		ZXIOEXCQTCPDNZ-VYXPOXFGSA-N	C22H30N2O5	402.485	CCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4	InChI=1S/C22H30N2O5/c1-2-7-23-20(26)11-15-10-17-16-9-14(24-21(27)8-13-3-4-13)5-6-18(16)29-22(17)19(12-25)28-15/h5-6,9,13,15,17,19,22,25H,2-4,7-8,10-12H2,1H3,(H,23,26)(H,24,27)/t15-,17+,19-,22-/m0/s1				lincs	LSM-21757;	;formula	C22H30N2O5
chebi:25618				2-hydroxylaminobenzoic acid		JKRIWPXSEMPTNP-UHFFFAOYSA-N	C7H7NO3	InChI=1S/C7H7NO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4,8,11H,(H,9,10)	2-(hydroxyamino)benzoic acid	ONc1ccccc1C(O)=O	N-hydroxy-anthranilic acid	o-Hydroxylaminobenzoate	N-(2-carboxyphenyl)hydroxylamine	153.13540		chebi:22495		pmid	10623604	5833392;	;kegg	C16235;	;knapsack	C00007557;	;formula	C7H7NO3;	;reaxys	2640780
chebi:89574				PC(18:2(9Z,12Z)/20:1(11Z))		OJHJKEBRZSDTTL-VHWCKNCUSA-N	Phosphatidylcholine(18:2n6/20:1n9)	1-Linoleoyl-2-eicosenoyl-sn-glycero-3-phosphocholine	InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h15,17,20-22,24,44H,6-14,16,18-19,23,25-43H2,1-5H3/b17-15-,22-20-,24-21-/t44-/m1/s1	(2-{[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(38:3)	Lecithin	PC aa C38:3	PC(18:2/20:1)	812.152	Phosphatidylcholine(18:2w6/20:1w9)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(18:2w6/20:1w9)	GPCho(18:2/20:1)	PC(18:2n6/20:1n9)	Phosphatidylcholine(18:2/20:1)	GPCho(18:2w6/20:1w9)	GPCho(18:2n6/20:1n9)	GPCho(38:3)	PC(38:3)	C46H86NO8P		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08144;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H86NO8P;	;pmid	24023812
chebi:92299				2-bromo-3-[2-(2,4-dichlorophenoxy)ethoxy]-6-methylpyridine		AGOUWTBVEAKQIJ-UHFFFAOYSA-N	377.061	InChI=1S/C14H12BrCl2NO2/c1-9-2-4-13(14(15)18-9)20-7-6-19-12-5-3-10(16)8-11(12)17/h2-5,8H,6-7H2,1H3	C14H12BrCl2NO2	CC1=NC(=C(C=C1)OCCOC2=C(C=C(C=C2)Cl)Cl)Br		chebi:23697		lincs	LSM-2362;	;formula	C14H12BrCl2NO2
chebi:95603				(2S)-2-[(4R,5R)-8-(3-methoxyprop-1-ynyl)-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		487.614	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@H]1CN(C)CC3=CC=CC=N3)[C@@H](C)CO	InChI=1S/C25H33N3O5S/c1-19-15-28(20(2)18-29)34(30,31)25-11-10-21(8-7-13-32-4)14-23(25)33-24(19)17-27(3)16-22-9-5-6-12-26-22/h5-6,9-12,14,19-20,24,29H,13,15-18H2,1-4H3/t19-,20+,24+/m1/s1	C25H33N3O5S	XQGYHBQFJUCHTM-NMMYMHLASA-N				lincs	LSM-6982;	;formula	C25H33N3O5S
chebi:58079				butanoyl phosphate(2-)		butanoyl phosphate	JSHMCUNOMIZJDJ-UHFFFAOYSA-L	butanoyl phosphate dianion	CCCC(=O)OP([O-])([O-])=O	166.06910	(butanoyloxy)phosphonate	InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)/p-2	C4H7O5P				formula	C4H7O5P
chebi:55528				(R)-indole-3-lactic acid		InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m1/s1	(2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid	XGILAAMKEQUXLS-SNVBAGLBSA-N	O[C@H](Cc1c[nH]c2ccccc12)C(O)=O	205.20990	C11H11NO3		chebi:17893		beilstein	6634488;	;formula	C11H11NO3
chebi:75147				1-(alk-1-enyl)-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion		CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC=C[*])COP([O-])(=O)OCC[NH3+]	1-alkenyl-(9Z)-octadecenoyl-sn-glycero-3-phosphoethanolamine zwitterion	1-(alk-1-enyl)-(9Z)-octadecenoyl-sn-glycero-3-phosphoethanolamine zwitterion	1-(alk-1-enyl)-(9Z)-octadecenoyl-sn-glycero-3-phosphoethanolamine	C25H47NO7PR		chebi:60260		formula	C25H47NO7PR
chebi:87533				alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-\{alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)\}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc		alpha-L-fucopyranosyl-(1->6)-[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-{alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)}-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	6-deoxy-alpha-L-galactopyranosyl-(1->6)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-{6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)}-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-{alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-{alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)}-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosamine	alpha-L-fucosyl-(1->6)-[alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-{alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)}-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-N-acetyl-beta-D-glucosamine	2404.19320	InChI=1S/C92H154N4O68/c1-19-41(110)55(124)62(131)83(140-19)138-18-36-71(51(120)37(79(137)143-36)93-22(4)106)154-80-38(94-23(5)107)52(121)68(32(14-103)150-80)155-88-67(136)72(158-90-76(61(130)47(116)29(11-100)147-90)162-82-40(96-25(7)109)54(123)70(34(16-105)152-82)157-92-78(164-85-64(133)57(126)43(112)21(3)142-85)74(49(118)31(13-102)149-92)160-87-66(135)59(128)45(114)27(9-98)145-87)50(119)35(153-88)17-139-89-75(60(129)46(115)28(10-99)146-89)161-81-39(95-24(6)108)53(122)69(33(15-104)151-81)156-91-77(163-84-63(132)56(125)42(111)20(2)141-84)73(48(117)30(12-101)148-91)159-86-65(134)58(127)44(113)26(8-97)144-86/h19-21,26-92,97-105,110-137H,8-18H2,1-7H3,(H,93,106)(H,94,107)(H,95,108)(H,96,109)/t19-,20-,21-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46+,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,64-,65+,66+,67-,68+,69+,70+,71+,72-,73-,74-,75-,76-,77+,78+,79+,80-,81-,82-,83+,84-,85-,86+,87+,88-,89-,90+,91-,92-/m0/s1	UVZQNYZUCPBNHZ-GSEOVJJBSA-N	C92H154N4O68				pmid	25568069;	;formula	C92H154N4O68
chebi:76555				(11Z)-3-oxooctadecenoyl-CoA(4-)		3-oxo-(11Z)-octadecenoyl-CoA(4-)	3-oxo-(11Z)-octadecenoyl-CoA	(11Z)-3-ketooctadecenoyl-CoA(4-)	3-oxo-(11Z)-octadecenoyl-coenzyme A(4-)	OUROWZUTGFHRJE-SAIINBSPSA-J	CCCCCC\\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(11Z)-3-oxooctadec-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(11Z)-3-ketooctadecenoyl-coenzyme A(4-)	(11Z)-3-oxooctadecenoyl-coenzyme A(4-)	3-keto-(11Z)-octadecenoyl-coenzyme A(4-)	1041.93200	InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-26,28,32-34,38,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b10-9-/t28-,32-,33-,34+,38-/m1/s1	C39H62N7O18P3S		chebi:57347		formula	C39H62N7O18P3S
chebi:41142				(3S)-1-[(E)-amino(imino)methyl]-N-(\{(2S)-1-[N-(2-naphthylsulfonyl)-L-seryl]pyrrolidin-2-yl\}methyl)piperidine-3-carboxamide		(3S)-1-carbamimidoyl-N-({(2S)-1-[N-(naphthalen-2-ylsulfonyl)-L-seryl]pyrrolidin-2-yl}methyl)piperidine-3-carboxamide	530.64090	C25H34N6O5S	JWNJPEKBZMEXIU-ONTIZHBOSA-N	[S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALENYLSULFONYL)-L-SERYL]-3-PYRROLIDINYL]METHYL]-3-PIPERIDENECARBOXAMIDE	[H]OC([H])([H])[C@]([H])(N([H])S(=O)(=O)c1c([H])c([H])c2c([H])c([H])c([H])c([H])c2c1[H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])N([H])C(=O)[C@]1([H])C([H])([H])N(\\C(N([H])[H])=N/[H])C([H])([H])C([H])([H])C1([H])[H]	InChI=1S/C25H34N6O5S/c26-25(27)30-11-3-7-19(15-30)23(33)28-14-20-8-4-12-31(20)24(34)22(16-32)29-37(35,36)21-10-9-17-5-1-2-6-18(17)13-21/h1-2,5-6,9-10,13,19-20,22,29,32H,3-4,7-8,11-12,14-16H2,(H3,26,27)(H,28,33)/t19-,20-,22-/m0/s1		chebi:48592		pdbechem	BM9;	;formula	C25H34N6O5S
chebi:128187				cyclobutyl-[(2S,3R)-2-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone		377.480	RIIURIOLGIGWDJ-NHCUHLMSSA-N	C1CC(C1)C(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CN=CC=C4)CO)C5=CC=CC=C5	InChI=1S/C23H27N3O2/c27-14-20-21(18-7-2-1-3-8-18)23(26(20)13-17-6-5-11-24-12-17)15-25(16-23)22(28)19-9-4-10-19/h1-3,5-8,11-12,19-21,27H,4,9-10,13-16H2/t20-,21-/m1/s1	C23H27N3O2				lincs	LSM-39742;	;formula	C23H27N3O2
chebi:104809				1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C28H43N5O6	InChI=1S/C28H43N5O6/c1-17-15-33(18(2)16-34)27(35)23-13-22(30-28(36)31-26-20(4)32-39-21(26)5)10-11-24(23)38-19(3)9-7-8-12-37-25(17)14-29-6/h10-11,13,17-19,25,29,34H,7-9,12,14-16H2,1-6H3,(H2,30,31,36)/t17-,18+,19+,25-/m0/s1	OIOMLIQJBPNRTR-LRYHZEFKSA-N	545.672	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-16172;	;formula	C28H43N5O6
chebi:117654				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		JMPHEZKYQLUQMM-RYBWSMFQSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CNC	InChI=1S/C29H47N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h13-14,16,20-23,27,30,33H,5-12,15,17-19H2,1-4H3,(H,31,34)/t20-,21+,22-,27+/m1/s1	517.702	C29H47N3O5		chebi:24995		lincs	LSM-29103;	;formula	C29H47N3O5
chebi:98381				3-chloro-N-[(2R)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide		CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@@H]([C@H](C)CN([C@H](C)CO)S(=O)(=O)C2=CC(=CC=C2)Cl)OC	FYUSSFRUYFLLAK-PWHSHALESA-N	533.104	C23H33ClN2O6S2	InChI=1S/C23H33ClN2O6S2/c1-17-9-11-21(12-10-17)33(28,29)25(4)15-23(32-5)18(2)14-26(19(3)16-27)34(30,31)22-8-6-7-20(24)13-22/h6-13,18-19,23,27H,14-16H2,1-5H3/t18-,19-,23+/m1/s1		chebi:35358		lincs	LSM-9760;	;formula	C23H33ClN2O6S2
chebi:82339				Merphalan		InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)	SGDBTWWWUNNDEQ-UHFFFAOYSA-N	C13H18Cl2N2O2	305.20000	Sarcolysin	NC(Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O		chebi:25384		cas	531-76-0;	;lincs	LSM-36838;	;kegg	C19256;	;formula	C13H18Cl2N2O2
chebi:77029				3-(5-oxoisoxazolin-2-yl)-L-alanine		3-(5-oxo-1,2-oxazol-2(5H)-yl)-L-alanine	(Isoxazolin-5-on-2-yl)alanine	beta-(Isoxazolin-5-on-2-yl)alanine	(S)-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid	172.13870	alpha-Amino-5-oxo-(S)-2(5H)-Isoxazolepropanoic acid	N[C@@H](Cn1ccc(=O)o1)C(O)=O	C6H8N2O4	BDHFFHBFJUZSBF-BYPYZUCNSA-N	InChI=1S/C6H8N2O4/c7-4(6(10)11)3-8-2-1-5(9)12-8/h1-2,4H,3,7H2,(H,10,11)/t4-/m0/s1	beta-(isoxazolin-5-on-2-yl)-L-alanine	BIOYA		chebi:83822		cas	59476-61-8;	;hmdb	HMDB34322;	;pmid	8889043;	;formula	C6H8N2O4;	;reaxys	4248613
chebi:122815				N-[(5R,6S,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		WSQGAZSPVHYFJA-YRNRMSPPSA-N	C23H35N3O6	InChI=1S/C23H35N3O6/c1-7-21(27)24-17-8-9-18-19(10-17)32-13-16(3)26(22(28)14-30-5)11-15(2)20(31-6)12-25(4)23(18)29/h8-10,15-16,20H,7,11-14H2,1-6H3,(H,24,27)/t15-,16+,20-/m0/s1	449.541	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)COC)C)OC)C		chebi:24995		lincs	LSM-34258;	;formula	C23H35N3O6
chebi:30185				zinc(0)		65.39000	zinc	InChI=1S/Zn	zinc(0)	[Zn]	Zn	HCHKCACWOHOZIP-UHFFFAOYSA-N	Znn	Zn(0)				cas	7440-66-6;	;drugbank	DB01593;	;formula	Zn
chebi:62327				alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		Galalpha(1,3)Galbeta(1,4)GlcNAcbeta	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	Gala1-3Galb1-4GlcNAcb	alpha-Gal-OH	NNISLDGFPWIBDF-LQHNAXJESA-N	C20H35NO16	Galalpha1-3Galbeta1-4GlcNAcbeta	InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18-,19-,20+/m1/s1	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O	545.48900	alphaGal(1->3)betaGal(1->4)betaGlcNAc	alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc		chebi:18217		kegg	G00304	C04847;	;pmid	9458010	26812026	11792992	25568069	7521740	19443021;	;formula	C20H35NO16;	;reaxys	7558012
chebi:86686				lignin cw compound-133		CC(C1=CC=C(C=C1)OC(CO)C(C=2C=CC(=C(C2)OC)O)O)O	334.141638424	C18H22O6	InChI=1S/C18H22O6/c1-11(20)12-3-6-14(7-4-12)24-17(10-19)18(22)13-5-8-15(21)16(9-13)23-2/h3-9,11,17-22H,10H2,1-2H3	XUONWDDRRQREJK-UHFFFAOYSA-N				formula	C18H22O6
chebi:120720				N-(1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)-4-quinolinecarboxamide		411.478	COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=NC5=CC=CC=C5S4	C24H17N3O2S	LTFMFZZHUKXPMV-UHFFFAOYSA-N	InChI=1S/C24H17N3O2S/c1-29-16-8-6-7-15(13-16)21-14-18(17-9-2-3-10-19(17)25-21)23(28)27-24-26-20-11-4-5-12-22(20)30-24/h2-14H,1H3,(H,26,27,28)				lincs	LSM-32162;	;formula	C24H17N3O2S
chebi:80909				Timosaponin A-I		C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@]11CCC(C)CO1	ZNEIIZNXGCIAAL-GEUMLUQESA-N	InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17?,18-,19+,20-,21+,22-,23-,24-,25+,26-,27-,28-,29+,30+,31-,32-,33+/m0/s1	C33H54O8	578.77710				kegg	C17074;	;formula	C33H54O8
chebi:28853		chebi:23815	chebi:6040		isopimpinellin		Isopimpinellin	C13H10O5	COc1c2ccoc2c(OC)c2oc(=O)ccc12	isopimpinellin	246.21550	5,8-Dimethoxypsoralene	4,9-dimethoxy-7H-furo[3,2-g]chromen-7-one	5,8-Dimethoxypsoralen	DFMAXQKDIGCMTL-UHFFFAOYSA-N	InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3				beilstein	262337;	;cas	482-27-9;	;lincs	LSM-25618;	;knapsack	C00000583;	;formula	C13H10O5
chebi:34565				benzo[b]fluoranthene		Benzo[b]fluoranthene	benzo[e]acephenanthrylene	C20H12	BF	InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H	2,3-Benzfluoranthene	B(b)F	3,4-Benzfluoranthene	c1ccc-2c(c1)-c1cccc3c4ccccc4cc-2c13	2,3-Benzofluoranthene	252.30928	FTOVXSOBNPWTSH-UHFFFAOYSA-N				wikipedia	Benzo(b)fluoranthene;	;beilstein	1872553;	;kegg	C14320;	;formula	C20H12;	;cas	205-99-2;	;reaxys	1872553;	;pmid	18830893
chebi:99755				N-[(2R,3R)-4-[(4-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-2-fluoro-N-methylbenzamide		InChI=1S/C23H30ClFN2O5S/c1-16(22(32-4)14-26(3)23(29)20-7-5-6-8-21(20)25)13-27(17(2)15-28)33(30,31)19-11-9-18(24)10-12-19/h5-12,16-17,22,28H,13-15H2,1-4H3/t16-,17+,22+/m1/s1	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@H](CN(C)C(=O)C2=CC=CC=C2F)OC	FWFBMTYWKZBKQZ-JLHGSKIFSA-N	C23H30ClFN2O5S	501.013		chebi:35358		lincs	LSM-11134;	;formula	C23H30ClFN2O5S
chebi:104327				1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	LWXKGGIJWSHZGV-WWMYMODYSA-N	502.571	C24H37F3N4O4	InChI=1S/C24H37F3N4O4/c1-15(2)28-23(33)29-18-7-8-20-19(11-18)22(32)30(5)13-21(34-6)16(3)12-31(17(4)14-35-20)10-9-24(25,26)27/h7-8,11,15-17,21H,9-10,12-14H2,1-6H3,(H2,28,29,33)/t16-,17+,21+/m1/s1		chebi:24995		lincs	LSM-15692;	;formula	C24H37F3N4O4
chebi:46256				4-methyl-2-\{[4-(toluene-4-sulfonyl)thiomorpholine-3-carbonyl]amino\}pentanoic acid		N-({(3R)-4-[(4-methylphenyl)sulfonyl]thiomorpholin-3-yl}carbonyl)-L-leucine	InChI=1S/C18H26N2O5S2/c1-12(2)10-15(18(22)23)19-17(21)16-11-26-9-8-20(16)27(24,25)14-6-4-13(3)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1	C18H26N2O5S2	GFEHACHKMVZGNQ-HOTGVXAUSA-N	4-METHYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CARBONYL]-AMINO}-PENTANOIC ACID	[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C([H])([H])C([H])([H])SC1([H])[H])S(=O)(=O)c1c([H])c([H])c(c([H])c1[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	414.54152		chebi:35358		pdbechem	TST;	;formula	C18H26N2O5S2
chebi:97712				(3R,6aS,8S,10aS)-N-(3,5-dichlorophenyl)-3-hydroxy-8-(2-morpholin-4-yl-2-oxoethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		IDLNHXHJUITYBI-FUMNGEBKSA-N	C22H29Cl2N3O6	C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)NC3=CC(=CC(=C3)Cl)Cl)O)O[C@@H]1CC(=O)N4CCOCC4	InChI=1S/C22H29Cl2N3O6/c23-14-7-15(24)9-16(8-14)25-22(30)27-11-17(28)12-32-13-20-19(27)2-1-18(33-20)10-21(29)26-3-5-31-6-4-26/h7-9,17-20,28H,1-6,10-13H2,(H,25,30)/t17-,18+,19+,20-/m1/s1	502.389				lincs	LSM-9091;	;formula	C22H29Cl2N3O6
chebi:127032				(6S,7S,8R)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H]4CNCC(=O)N4[C@H]3CO	BAFUBLVGEUEBCN-RYRKJORJSA-N	C18H22N2O2	298.380	InChI=1S/C18H22N2O2/c21-11-16-18(15-9-19-10-17(22)20(15)16)14-7-5-13(6-8-14)12-3-1-2-4-12/h3,5-8,15-16,18-19,21H,1-2,4,9-11H2/t15-,16+,18+/m1/s1				lincs	LSM-38595;	;formula	C18H22N2O2
chebi:104537				N-[(5R,6S,9R)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4	493.596	InChI=1S/C28H35N3O5/c1-18-15-31(27(33)21-10-11-21)19(2)17-36-24-14-22(29-26(32)20-8-6-5-7-9-20)12-13-23(24)28(34)30(3)16-25(18)35-4/h5-9,12-14,18-19,21,25H,10-11,15-17H2,1-4H3,(H,29,32)/t18-,19+,25-/m0/s1	OQUNXXZCDPSMLO-CEYNDMKZSA-N	C28H35N3O5		chebi:24995		lincs	LSM-15901;	;formula	C28H35N3O5
chebi:83605				3,5-diethoxycarbonyl-1,4-dihydrocollidine		CDVAIHNNWWJFJW-UHFFFAOYSA-N	3,5-bis(ethoxycarbonyl)-1,4-dihydrocollidine	CCOC(=O)C1=C(C)NC(C)=C(C1C)C(=O)OCC	InChI=1S/C14H21NO4/c1-6-18-13(16)11-8(3)12(14(17)19-7-2)10(5)15-9(11)4/h8,15H,6-7H2,1-5H3	diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate	267.32080	C14H21NO4	dicarbethoxydihydrocollidine	DDC		chebi:23990		cas	632-93-9;	;reaxys	227619;	;formula	C14H21NO4;	;pmid	21843714
chebi:114611				4-(4-chlorobenzoyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-phenylpyrrolidine-2,3-dione		499.946	C28H22ClN3O4	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N3C(C(C(=O)C3=O)C(=O)C4=CC=C(C=C4)Cl)C5=CC=CC=C5	WYMAWXMGBPVKFH-UHFFFAOYSA-N	InChI=1S/C28H22ClN3O4/c1-17-23(27(35)32(30(17)2)21-11-7-4-8-12-21)31-24(18-9-5-3-6-10-18)22(26(34)28(31)36)25(33)19-13-15-20(29)16-14-19/h3-16,22,24H,1-2H3		chebi:76224		lincs	LSM-26073;	;formula	C28H22ClN3O4
chebi:116072				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C23H34F3N3O4/c1-6-21(30)27-17-7-8-18-19(11-17)33-14-16(3)29(10-9-23(24,25)26)12-15(2)20(32-5)13-28(4)22(18)31/h7-8,11,15-16,20H,6,9-10,12-14H2,1-5H3,(H,27,30)/t15-,16+,20-/m0/s1	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CCC(F)(F)F)C)OC)C	C23H34F3N3O4	473.530	KLQKGCQUDAKEQP-YRNRMSPPSA-N		chebi:24995		lincs	LSM-27528;	;formula	C23H34F3N3O4
chebi:89322				DG(22:5(7Z,10Z,13Z,16Z,19Z)/16:1(9Z)/0:0)		Diacylglycerol	DAG(22:5/16:1)	Diglyceride	DG(38:6)	O(C[C@](CO)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])C(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	DAG(22:5w3/16:1w7)	DG(22:5n3/16:1n7)	Diacylglycerol(22:5w3/16:1w7)	(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate	1-Docosapentaenoyl-2-palmitoleoyl-sn-glycerol	Diacylglycerol(22:5/16:1)	Diacylglycerol(22:5n3/16:1n7)	Diacylglycerol(38:6)	ASOMWOPPVTZMNM-PHOLIVLSSA-N	640.977	DAG(22:5n3/16:1n7)	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24-25,39,42H,3-4,6,8-10,12,15,19,22-23,26-38H2,1-2H3/b7-5-,13-11-,16-14-,18-17-,21-20-,25-24-/t39-/m0/s1	DG(22:5w3/16:1w7)	DAG(38:6)	DG(22:5/16:1)	C41H68O5		chebi:18035		hmdb	HMDB07737;	;pmid	20671299;	;formula	C41H68O5
chebi:4441				Desacetoxymatricarin		Leucodin	InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10-,13-,14-/m0/s1	C15H18O3	246.302	Desacetoxymatricarin	BJPSSVHNEGMBDQ-NUZBWSBOSA-N	C[C@H]1[C@@H]2CCC(C)=C3[C@@H]([C@H]2OC1=O)C(C)=CC3=O		chebi:37667		cas	17946-87-1;	;lincs	LSM-4167;	;kegg	C09394;	;knapsack	C00003248;	;formula	C15H18O3
chebi:111474				N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		471.633	InChI=1S/C27H41N3O4/c1-18-14-30(19(2)17-31)27(33)23-13-22(28-26(32)21-9-10-21)11-12-24(23)34-25(18)16-29(3)15-20-7-5-4-6-8-20/h11-13,18-21,25,31H,4-10,14-17H2,1-3H3,(H,28,32)/t18-,19+,25-/m0/s1	C27H41N3O4	RZKDUVXCVDUJNN-CEYNDMKZSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO				lincs	LSM-22930;	;formula	C27H41N3O4
chebi:121290				N-(4-tert-butyl-2-thiazolyl)-5-methyl-2-thiophenecarboxamide		CC1=CC=C(S1)C(=O)NC2=NC(=CS2)C(C)(C)C	InChI=1S/C13H16N2OS2/c1-8-5-6-9(18-8)11(16)15-12-14-10(7-17-12)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)	C13H16N2OS2	280.412	DNUUFHXNFRPPDX-UHFFFAOYSA-N				lincs	LSM-32733;	;formula	C13H16N2OS2
chebi:116439				2-amino-7-methyl-6-[3-(4-morpholinyl)propyl]-5-oxo-4-(2,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile		InChI=1S/C26H32N4O6/c1-16-12-22-24(26(31)30(16)7-5-6-29-8-10-35-11-9-29)23(18(15-27)25(28)36-22)17-13-20(33-3)21(34-4)14-19(17)32-2/h12-14,23H,5-11,28H2,1-4H3	CC1=CC2=C(C(C(=C(O2)N)C#N)C3=CC(=C(C=C3OC)OC)OC)C(=O)N1CCCN4CCOCC4	C26H32N4O6	FMHUZGLCEAUEMO-UHFFFAOYSA-N	496.556				lincs	LSM-27893;	;formula	C26H32N4O6
chebi:64811				2,4-dimethylbenzoic acid		2,4-dimethylbenzoic acid	C9H10O2	BKYWPNROPGQIFZ-UHFFFAOYSA-N	150.17450	Cc1ccc(C(O)=O)c(C)c1	InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)	4-carboxy-1,3-dimethylbenzene		chebi:64810		cas	611-01-8;	;reaxys	971589;	;formula	C9H10O2;	;pmid	17439666
chebi:100624				LSM-11998		InChI=1S/C32H38N2O5/c1-22-18-34(23(2)20-35)31(36)28-17-11-10-16-27(28)26-15-9-8-14-25(26)21-39-29(22)19-33(3)32(37)30(38-4)24-12-6-5-7-13-24/h5-17,22-23,29-30,35H,18-21H2,1-4H3/t22-,23+,29+,30-/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H](C4=CC=CC=C4)OC)[C@@H](C)CO	DVGPQCDULGSEFB-UEABVZRBSA-N	530.656	C32H38N2O5		chebi:22160		lincs	LSM-11998;	;formula	C32H38N2O5
chebi:60971				aminophospholipid		amino-positive phospholipids	phosphoaminolipid	phosphoaminolipids	aminophospholipids	aminophosphoglycolipids	aminophosphoglycolipid	aminolipid	aminolipids	amino-positive phospholipid		chebi:16247		formula	
chebi:51865				azoxybenzene		diphenyldiazene 1-oxide	C12H10N2O	198.22068	1,2-diphenyldiazene 1-oxide	Azoxybenzol	InChI=1S/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10H	azoxybenzide	GAUZCKBSTZFWCT-UHFFFAOYSA-N	[O-][N+](=Nc1ccccc1)c1ccccc1	(phenyl-NNO-azoxy)benzene	diphenyldiazene oxide				cas	495-48-7;	;beilstein	743984;	;formula	C12H10N2O;	;patent	DE228722
chebi:5297				Gemin A		ODXMIHPUPFEYDB-HISCDKSNSA-N	InChI=1S/C82H56O52/c83-26-1-16(2-27(84)47(26)95)71(112)129-67-65-39(14-122-74(115)19-7-31(88)50(98)57(105)41(19)43-21(76(117)127-65)9-33(90)52(100)59(43)107)125-81(69(67)131-72(113)17-3-28(85)48(96)29(86)4-17)133-73(114)18-5-30(87)49(97)38(6-18)124-64-25(13-37(94)56(104)63(64)111)80(121)134-82-70-68(130-78(119)23-11-35(92)54(102)61(109)45(23)46-24(79(120)132-70)12-36(93)55(103)62(46)110)66-40(126-82)15-123-75(116)20-8-32(89)51(99)58(106)42(20)44-22(77(118)128-66)10-34(91)53(101)60(44)108/h1-13,39-40,65-70,81-111H,14-15H2/t39-,40-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1	Oc1cc(cc(O)c1O)C(=O)O[C@H]1[C@@H](OC(=O)c2cc(O)c(O)c(Oc3c(O)c(O)c(O)cc3C(=O)O[C@H]3O[C@@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(O)c(O)c(O)cc5C(=O)O[C@H]4[C@@H]4OC(=O)c5cc(O)c(O)c(O)c5-c5c(O)c(O)c(O)cc5C(=O)O[C@@H]34)c2)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1	C82H56O52	Gemin A	1873.294				cas	82220-61-9;	;kegg	C10229;	;knapsack	C00002925;	;formula	C82H56O52
chebi:70825				beta-D-Galp-(1->4)-beta-D-Glcp6S		beta-D-Gal-(1->4)-beta-D-Glc6S	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@H](O)[C@@H](O)[C@H]1O	Galbeta1-4(6S)Glcbeta	Galb1-4(6S)Glcb	Galbeta1-4[6OSO3]Glcbeta	422.36000	InChI=1S/C12H22O14S/c13-1-3-5(14)6(15)9(18)12(25-3)26-10-4(2-23-27(20,21)22)24-11(19)8(17)7(10)16/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1	YFZXRXKBZYERAF-DCSYEGIMSA-N	beta-D-galactopyranosyl-(1->4)-6-O-sulfo-beta-D-glucopyranose	C12H22O14S	4-O-beta-D-galactopyranosyl-6-O-sulfo-beta-D-glucopyranose		chebi:37909		pmid	19443021	25568069;	;formula	C12H22O14S
chebi:96247				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester		InChI=1S/C21H37N5O5/c1-15(2)13-31-21(29)24(5)11-19-16(3)9-26(17(4)12-27)20(28)7-6-8-25-10-18(14-30-19)22-23-25/h10,15-17,19,27H,6-9,11-14H2,1-5H3/t16-,17+,19-/m0/s1	C21H37N5O5	UOJDQXZVAPFQKD-SCTDSRPQSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OCC(C)C)N=N2)[C@H](C)CO	439.550		chebi:24995		lincs	LSM-7626;	;formula	C21H37N5O5
chebi:116061				N-[(5S,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C	InChI=1S/C22H33N3O6/c1-14-10-25(16(3)26)15(2)12-31-19-9-17(23-21(27)13-29-5)7-8-18(19)22(28)24(4)11-20(14)30-6/h7-9,14-15,20H,10-13H2,1-6H3,(H,23,27)/t14-,15-,20+/m0/s1	C22H33N3O6	XSLDIBSITHUXPL-AUSJPIAWSA-N	435.515		chebi:24995		lincs	LSM-27517;	;formula	C22H33N3O6
chebi:70173				Chlorajapolide C, (rel)-		InChI=1S/C15H18O3/c1-7-8-3-12-10(6-16)9-4-11(9)15(12,2)5-13(8)18-14(7)17/h9,11,13,16H,3-6H2,1-2H3/t9-,11-,13+,15+/m1/s1	MTQDWDRXGBDENC-RNKJKDHYSA-N	C15H18O3	246.30160	rel-(1alpha,3alpha,8beta)-15-hydroxy-1H-lindan-4,7(11)-dien-12,8alpha-olide	[H][C@]12C[C@]3(C)C(CC1=C(C)C(=O)O2)=C(CO)[C@@]1([H])C[C@@]31[H]		chebi:37668		pmid	21142110;	;formula	C15H18O3
chebi:18301		chebi:23261	chebi:12011	chebi:10452		cis,trans-4-hydroxymuconic semialdehyde		(2Z,4E)-4-hydroxy-6-oxohexa-2,4-dienoic acid	InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/b2-1-,5-3+	4-Hydroxymuconic semialdehyde	4-hydroxymuconic semialdehyde	C6H6O4	NJOJKLHNRGFVOS-REDYYMJGSA-N	cis,trans-4-hydroxymuconic semialdehyde	cis,trans-4-Hydroxymuconic semialdehyde	OC(=O)\\C=C/C(O)=C\\C=O	142.10944		chebi:79020	chebi:38436		um-bbd_compid	c0262;	;kegg	C06603;	;formula	C6H6O4
chebi:23697				dichlorobenzene		Dichlorbenzol	dichlorobenzene	C6H4Cl2	dichlorobenzenes				formula	C6H4Cl2
chebi:122375				N-cyclohexyl-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]acetamide		397.510	InChI=1S/C20H35N3O5/c24-14-18-17(22-20(26)13-23-8-10-27-11-9-23)7-6-16(28-18)12-19(25)21-15-4-2-1-3-5-15/h15-18,24H,1-14H2,(H,21,25)(H,22,26)/t16-,17+,18-/m1/s1	C1CCC(CC1)NC(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	NIFMHKNMYGHVIX-FGTMMUONSA-N	C20H35N3O5		chebi:22475		lincs	LSM-33818;	;formula	C20H35N3O5
chebi:73577				Leu-Val-Gly		C13H25N3O4	CC(C)C[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)NCC(O)=O	L-V-G	287.35530	LVG	InChI=1S/C13H25N3O4/c1-7(2)5-9(14)12(19)16-11(8(3)4)13(20)15-6-10(17)18/h7-9,11H,5-6,14H2,1-4H3,(H,15,20)(H,16,19)(H,17,18)/t9-,11-/m0/s1	L-leucyl-L-valylglycine	AAKRWBIIGKPOKQ-ONGXEEELSA-N	L-Leu-L-Val-Gly		chebi:47923		formula	C13H25N3O4
chebi:116445				2-[2-[[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]amino]-4-thiazolyl]acetic acid ethyl ester		FDKYTQRXSHSYPS-UHFFFAOYSA-N	CCOC(=O)CC1=CSC(=N1)NC(=O)CSC2=NN=C(N2C)C3CC3	C15H19N5O3S2	381.476	InChI=1S/C15H19N5O3S2/c1-3-23-12(22)6-10-7-24-14(16-10)17-11(21)8-25-15-19-18-13(20(15)2)9-4-5-9/h7,9H,3-6,8H2,1-2H3,(H,16,17,21)				lincs	LSM-27899;	;formula	C15H19N5O3S2
chebi:37668				terpene lactone		terpene lactones		chebi:25000		formula	
chebi:93331				2-bromo-N-[3-(1-oxopentylamino)phenyl]benzamide		375.260	AKMWGEBAOLJYCR-UHFFFAOYSA-N	C18H19BrN2O2	InChI=1S/C18H19BrN2O2/c1-2-3-11-17(22)20-13-7-6-8-14(12-13)21-18(23)15-9-4-5-10-16(15)19/h4-10,12H,2-3,11H2,1H3,(H,20,22)(H,21,23)	CCCCC(=O)NC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2Br		chebi:22702		lincs	LSM-3693;	;formula	C18H19BrN2O2
chebi:100729				N-[(1S,3S,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		509.502	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC5=C(C=CC(=C5)F)F	MRHMXTIRULDPKA-YKNOVDGGSA-N	C27H25F2N3O5	InChI=1S/C27H25F2N3O5/c28-17-3-5-22(29)16(8-17)13-31-25(34)11-19-10-21-20-9-18(32-27(35)15-2-1-7-30-12-15)4-6-23(20)37-26(21)24(14-33)36-19/h1-9,12,19,21,24,26,33H,10-11,13-14H2,(H,31,34)(H,32,35)/t19-,21-,24-,26+/m0/s1				lincs	LSM-12103;	;formula	C27H25F2N3O5
chebi:116724				2-[5-(3,4-diethoxyphenyl)-2-tetrazolyl]-N-(3-methoxyphenyl)acetamide		397.428	QEVITPSZBNZUJS-UHFFFAOYSA-N	C20H23N5O4	InChI=1S/C20H23N5O4/c1-4-28-17-10-9-14(11-18(17)29-5-2)20-22-24-25(23-20)13-19(26)21-15-7-6-8-16(12-15)27-3/h6-12H,4-5,13H2,1-3H3,(H,21,26)	CCOC1=C(C=C(C=C1)C2=NN(N=N2)CC(=O)NC3=CC(=CC=C3)OC)OCC				lincs	LSM-28177;	;formula	C20H23N5O4
chebi:75347				1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol		1-(10Z-heptadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	(2R)-2-hydroxy-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl (10Z)-heptadec-10-enoate	InChI=1S/C26H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)36-17-19(27)18-37-39(34,35)38-26-24(32)22(30)21(29)23(31)25(26)33/h7-8,19,21-27,29-33H,2-6,9-18H2,1H3,(H,34,35)/b8-7-/t19-,21-,22-,23+,24-,25-,26-/m1/s1	C26H49O12P	IJYZXEQPMZTSQX-GFLOHTBCSA-N	CCCCCC\\C=C/CCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	PI(17:1/0:0)	PI(17:1(10Z)/0:0)	584.63380		chebi:64930		formula	C26H49O12P;	;lipid_maps_instance	LMGP06050003
chebi:18142		chebi:7401	chebi:12655	chebi:21851		N(6')-acetylkanamycin B		N6'-Acetylkanamycin-B	C20H39N5O11	InChI=1S/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1	JVNRAWAXQAGKBK-HLIGCJFYSA-N	(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 6-acetamido-2-amino-2,6-dideoxy-alpha-D-glucopyranoside	525.55076	CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O				kegg	C03154;	;formula	C20H39N5O11
chebi:91994				(2S,4aS,6aS,6bR,10S,12aS,14bR)-10-(3-carboxy-1-oxopropoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid		InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23?,24-,27?,30+,31-,32-,33+,34+/m0/s1	OBZHEBDUNPOCJG-YQNKGXRGSA-N	570.758	C[C@]12CC[C@](C[C@H]1C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)O	C34H50O7				lincs	LSM-1963;	;formula	C34H50O7
chebi:92666				3-[[4-(2,6-difluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]aniline		461.506	C18H21F2N3O5S2	InChI=1S/C18H21F2N3O5S2/c1-28-14-11-16(19)18(17(20)12-14)30(26,27)23-7-3-6-22(8-9-23)29(24,25)15-5-2-4-13(21)10-15/h2,4-5,10-12H,3,6-9,21H2,1H3	TVDSPLVXSCQWCV-UHFFFAOYSA-N	COC1=CC(=C(C(=C1)F)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)C3=CC=CC(=C3)N)F		chebi:35358		lincs	LSM-2832;	;formula	C18H21F2N3O5S2
chebi:67670				Macrocalin B		C20H26O6	ent-Kaur-16-en-15-one, 7,20:14,20-diepoxy-6,7,11-trihydroxy-,(6beta,7alpha,11beta,14S,20S)-	[H][C@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@]4(O)O[C@]5([H])O[C@]1([H])[C@@]34C(=O)C2=C	362.41680	InChI=1S/C20H26O6/c1-8-9-7-10(21)11-18-6-4-5-17(2,3)12(18)14(23)20(24)19(11,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10+,11+,12-,14+,15+,16+,18-,19+,20-/m1/s1	GSRZMSWBSLHHAD-NBPWNTTESA-N				cas	93781-75-0;	;pmid	21534539;	;formula	C20H26O6
chebi:89177				PC(20:3(8Z,11Z,14Z)/16:0)		GPCho(20:3n6/16:0)	PC(20:3n6/16:0)	Phosphatidylcholine(20:3w6/16:0)	Lecithin	YKSVDDIMSQYNID-YYQUKWHJSA-N	C44H82NO8P	PC(20:3/16:0)	PC(36:3)	1-Homo-gamma-linolenoyl-2-palmitoyl-sn-glycero-3-phosphocholine	PC(20:3w6/16:0)	GPCho(20:3w6/16:0)	784.099	Phosphatidylcholine(20:3n6/16:0)	GPCho(20:3/16:0)	InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,42H,6-13,15,17-19,22,24,26-41H2,1-5H3/b16-14-,21-20-,25-23-/t42-/m1/s1	Phosphatidylcholine(36:3)	GPCho(36:3)	(2-{[(2R)-2-(hexadecanoyloxy)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC aa C36:3	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	1-Homo-g-linolenoyl-2-palmitoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(20:3/16:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08397;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H82NO8P;	;pmid	24023812
chebi:68274				(+)-jasplakinolide Z1		727.68500	InChI=1S/C36H47BrN4O7/c1-20(15-21(2)17-23(4)42)16-22(3)34(46)38-24(5)36(48)41(6)31(18-28-27-9-7-8-10-29(27)39-33(28)37)35(47)40-30(19-32(44)45)25-11-13-26(43)14-12-25/h7-15,21-24,30-31,39,42-43H,16-19H2,1-6H3,(H,38,46)(H,40,47)(H,44,45)/b20-15+/t21-,22-,23-,24-,30+,31+/m0/s1	N-[(2S,4E,6R,8S)-8-hydroxy-2,4,6-trimethylnon-4-enoyl]-L-alanyl-2-bromo-N-[(1R)-2-carboxy-1-(4-hydroxyphenyl)ethyl]-Nalpha-methyl-D-tryptophanamide	C[C@H](O)C[C@@H](C)\\C=C(/C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1c(Br)[nH]c2ccccc12)C(=O)N[C@H](CC(O)=O)c1ccc(O)cc1	PPXQSUWEWPAOGM-DHKPLNAMSA-N	C36H47BrN4O7		chebi:23643		reaxys	21404708;	;formula	C36H47BrN4O7;	;pmid	21241058
chebi:9718				Trigonelloside C		C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	LVTJOONKWUXEFR-YFQJTNJMSA-N	Asparasaponin I	C51H84O22	InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21-,22-,23-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+,41+,42-,43+,44+,45+,46-,47-,48+,49-,50-,51+/m0/s1	Trigonelloside C	1049.201				cas	60478-69-5;	;kegg	C08917;	;knapsack	C00003596;	;formula	C51H84O22
chebi:103767				1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C31H43F3N4O5	608.693	GMYAYTAKTSTYEI-KUMFRPPMSA-N	InChI=1S/C31H43F3N4O5/c1-20-17-38(21(2)19-39)29(40)26-16-25(36-30(41)35-24-11-9-23(10-12-24)31(32,33)34)13-14-27(26)43-22(3)8-6-7-15-42-28(20)18-37(4)5/h9-14,16,20-22,28,39H,6-8,15,17-19H2,1-5H3,(H2,35,36,41)/t20-,21-,22-,28+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-15111;	;formula	C31H43F3N4O5
chebi:102171				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-phenylmethanesulfonamide		C24H33N3O5S	475.603	ITUDOLAPOXZKHG-BSRJHKFKSA-N	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H33N3O5S/c1-17-13-25-18(2)15-32-22-11-10-20(12-21(22)24(28)27(3)14-23(17)31-4)26-33(29,30)16-19-8-6-5-7-9-19/h5-12,17-18,23,25-26H,13-16H2,1-4H3/t17-,18-,23-/m0/s1		chebi:24995		lincs	LSM-13529;	;formula	C24H33N3O5S
chebi:117601				1-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C30H50N4O5	546.743	NMRMJZSCUHLPQY-KRHPZPPWSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CC3	InChI=1S/C30H50N4O5/c1-20(2)31-30(37)32-25-12-13-27-26(15-25)29(36)34(22(4)19-35)16-21(3)28(18-33(6)17-24-10-11-24)38-14-8-7-9-23(5)39-27/h12-13,15,20-24,28,35H,7-11,14,16-19H2,1-6H3,(H2,31,32,37)/t21-,22+,23-,28+/m1/s1		chebi:24995		lincs	LSM-29050;	;formula	C30H50N4O5
chebi:97996				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(3-methoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenylpiperazin-1-yl)ethanone		JIBJCGLYXNSLDN-BJDRNOHOSA-N	C28H37N3O7S	559.676	InChI=1S/C28H37N3O7S/c1-36-23-8-5-9-25(16-23)39(34,35)31-18-22(32)19-37-20-27-26(31)11-10-24(38-27)17-28(33)30-14-12-29(13-15-30)21-6-3-2-4-7-21/h2-9,16,22,24,26-27,32H,10-15,17-20H2,1H3/t22-,24+,26+,27-/m0/s1	COC1=CC(=CC=C1)S(=O)(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)N4CCN(CC4)C5=CC=CC=C5)O				lincs	LSM-9375;	;formula	C28H37N3O7S
chebi:117750				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C28H44F3N3O5	InChI=1S/C28H44F3N3O5/c1-19-16-34(20(2)18-35)27(37)23-15-22(32(4)5)10-11-24(23)39-21(3)9-7-8-14-38-25(19)17-33(6)26(36)12-13-28(29,30)31/h10-11,15,19-21,25,35H,7-9,12-14,16-18H2,1-6H3/t19-,20+,21-,25+/m1/s1	IUWUHICBQVKRRR-QDMVCWPOSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	559.662		chebi:24995		lincs	LSM-29199;	;formula	C28H44F3N3O5
chebi:17062		chebi:8749	chebi:13431		primary aliphatic amine		primary aliphatic amines	NC[*]	CH4NR	RCH2NH2	30.04920		chebi:32877		kegg	C00375;	;formula	CH4NR
chebi:19024				4-amino-3-hydroxynaphthalene-1-sulfonic acid		239.24880	InChI=1S/C10H9NO4S/c11-10-7-4-2-1-3-6(7)9(5-8(10)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)	C10H9NO4S	4-amino-3-hydroxynaphthalene-1-sulfonic acid	1-amino-2-naphthol-4-sulfonic acid	RXCMFQDTWCCLBL-UHFFFAOYSA-N	1-amino-4-sulfo-2-naphthol	4-amino-3-hydroxynaphthalene-1-sulphonic acid	Nc1c(O)cc(c2ccccc12)S(O)(=O)=O		chebi:36336		cas	116-63-2;	;beilstein	2697469;	;gmelin	241697;	;formula	C10H9NO4S
chebi:68730				chaetomugilin D		C23H27ClO6	434.91000	InChI=1S/C23H27ClO6/c1-6-11(2)7-8-14-9-15-16(10-28-14)17-18-21(26)29-13(4)12(3)23(18,27)30-22(17,5)20(25)19(15)24/h7-13,17-18,27H,6H2,1-5H3/b8-7+/t11-,12+,13+,17+,18-,22-,23+/m0/s1	CC[C@H](C)\\C=C\\C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@@]4(O)[C@@H]([C@H]3C2=CO1)C(=O)O[C@H](C)[C@H]4C	(6aS,7aR,8R,9R,11aR,11bS)-5-chloro-7a-hydroxy-6a,8,9-trimethyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6a,7a,8,9,11a,11b-hexahydro-6H,11H-pyrano[3',4':4,5]furo[2,3-h]isochromene-6,11-dione	VFAOIGZBHFMFIU-XSKLMDGHSA-N		chebi:18946	chebi:51689	chebi:26878		chemspider	24705878;	;pmid	19246197;	;formula	C23H27ClO6;	;reaxys	19646845
chebi:66115				jaspamide M		695.64300	MCCCWOHEVPWUGJ-PKWVKXEBSA-N	C[C@H]1C[C@@H](C)\\C=C(C)\\C[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1	C35H43BrN4O6	InChI=1S/C35H43BrN4O6/c1-19-14-20(2)16-22(4)46-31(42)18-29(24-10-12-25(41)13-11-24)39-35(45)30(40-34(44)23(5)37-33(43)21(3)15-19)17-27-26-8-6-7-9-28(26)38-32(27)36/h6-14,20-23,29-30,38,41H,15-18H2,1-5H3,(H,37,43)(H,39,45)(H,40,44)/b19-14+/t20-,21-,22-,23-,29+,30+/m0/s1	(4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone	jaspakinolide M		chebi:35213		reaxys	18837687;	;formula	C35H43BrN4O6;	;pmid	21241058
chebi:41733				2-hydroxy-5-nitrophenyl hydrogen sulfate		InChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)	C6H5NO7S	235.173	C1(=CC=C(C=C1OS(O)(=O)=O)[N+]([O-])=O)O	4-nitrocatechol sulfate	XMCCOOONGGUOLA-UHFFFAOYSA-N	N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM	2-hydroxy-5-nitrophenyl sulfate	p-nitrocatechol sulfate	sulfuric acid mono-(2-hydroxy-5-nitro-phenyl ester)	2-hydroxy-5-nitrophenyl hydrogen sulfate		chebi:88306	chebi:37919		cas	10485-66-2;	;pdbechem	CSN;	;reaxys	2058143;	;formula	C6H5NO7S
chebi:90902				4-hydroxyprotoasukamycin		RUBKTXQILUKTNG-DWRCUFDSSA-N	C1(C=C[C@@](C=C1NC(/C=C/C=C/C=C/C2CCCCC2)=O)(/C=C/C=C/C=C/C(NC3=C(CCC3=O)O)=O)O)=O	InChI=1S/C31H34N2O6/c34-25-19-21-31(39,20-11-4-3-10-16-29(38)33-30-26(35)17-18-27(30)36)22-24(25)32-28(37)15-9-2-1-6-12-23-13-7-5-8-14-23/h1-4,6,9-12,15-16,19-23,35,39H,5,7-8,13-14,17-18H2,(H,32,37)(H,33,38)/b2-1+,4-3+,12-6+,15-9+,16-10+,20-11+/t31-/m1/s1	530.613	4-hydroxyprotoasukamycin	C31H34N2O6	(2E,4E,6E)-7-cyclohexyl-N-[(3R)-3-hydroxy-3-{(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)amino]-7-oxohepta-1,3,5-trien-1-yl}-6-oxocyclohexa-1,4-dien-1-yl]hepta-2,4,6-trienamide		chebi:33823	chebi:51751	chebi:3992	chebi:51689	chebi:26878		reaxys	21442510;	;metacyc	CPD-18766;	;formula	C31H34N2O6;	;pmid	23890006
chebi:91155				7-(methylsulfinyl)heptylamine		C(CCCCS(C)=O)CCN	7-(methanesulfinyl)heptan-1-amine	7-(methylsulfinyl)-1-aminoheptane	InChI=1S/C8H19NOS/c1-11(10)8-6-4-2-3-5-7-9/h2-9H2,1H3	177.309	C8H19NOS	7-MeSO-heptyl-NH2	NEMIGFQIONIZCH-UHFFFAOYSA-N				reaxys	28063960;	;formula	C8H19NOS;	;pmid	25457500
chebi:93178				2-methyl-6-(2-phenylethenyl)pyridine		CC1=CC=CC(=N1)C=CC2=CC=CC=C2	SISOFUCTXZKSOQ-UHFFFAOYSA-N	InChI=1S/C14H13N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-11H,1H3	195.260	C14H13N				lincs	LSM-3501;	;formula	C14H13N
chebi:126076				1-[[(2R,3R)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		581.704	SWAMQWMVKYBBNH-GNMOFYLKSA-N	InChI=1S/C31H43N5O6/c1-20-17-36(21(2)19-37)29(38)25-11-8-12-26(34-30(39)32-22-9-6-5-7-10-22)28(25)42-27(20)18-35(3)31(40)33-23-13-15-24(41-4)16-14-23/h8,11-16,20-22,27,37H,5-7,9-10,17-19H2,1-4H3,(H,33,40)(H2,32,34,39)/t20-,21-,27+/m1/s1	C31H43N5O6	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO				lincs	LSM-37643;	;formula	C31H43N5O6
chebi:65243				1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol		1-(1,2-dioctanoyl-sn-glycero-3-phosphono)-1D-myo-inositol	1,2-Dioctanoyl-sn-glycero-3-phosphoinositol	(2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propane-1,2-diyl dioctanoate	CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC	C25H47O13P	UPUKKDCTWWVPCJ-OZRWLNDDSA-N	InChI=1S/C25H47O13P/c1-3-5-7-9-11-13-18(26)35-15-17(37-19(27)14-12-10-8-6-4-2)16-36-39(33,34)38-25-23(31)21(29)20(28)22(30)24(25)32/h17,20-25,28-32H,3-16H2,1-2H3,(H,33,34)/t17-,20-,21-,22+,23-,24-,25-/m1/s1	586.60660		chebi:87657	chebi:16749		cas	105172-95-0;	;reaxys	8530194;	;formula	C25H47O13P
chebi:98063				2-[(2R,4aS,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide		C29H38N4O6S	InChI=1S/C29H38N4O6S/c1-3-40(36,37)31-21-9-12-26-24(15-21)29(35)32(2)25-11-10-23(39-27(25)19-38-26)16-28(34)30-22-13-14-33(18-22)17-20-7-5-4-6-8-20/h4-9,12,15,22-23,25,27,31H,3,10-11,13-14,16-19H2,1-2H3,(H,30,34)/t22-,23-,25+,27+/m1/s1	570.702	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@H](CC[C@@H](O3)CC(=O)N[C@@H]4CCN(C4)CC5=CC=CC=C5)N(C2=O)C	IJWLFSVDDGQQHF-USUFHLAHSA-N		chebi:35358		lincs	LSM-9442;	;formula	C29H38N4O6S
chebi:34528				adipoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	895.66132	C27H44N7O19P3S	Adipyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC(O)=O	InChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15-,20-,21-,22+,26-/m1/s1	adipoyl-coenzyme A	SPNAEHGLBRRCGL-BIEWRJSYSA-N	5-carboxypentanoyl-coenzyme A	5-Carboxypentanoyl-CoA		chebi:37555		kegg	C14143;	;hmdb	HMDB04047;	;formula	C27H44N7O19P3S
chebi:71471				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-alpha-D-Manp		YXNGUANDBKBLHE-RWBUBMOMSA-N	OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C54H92O46/c55-1-10-19(62)28(71)35(78)48(87-10)97-42-31(74)22(65)13(4-58)90-51(42)85-9-18-27(70)41(96-52-43(32(75)23(66)14(5-59)91-52)98-49-36(79)29(72)20(63)11(2-56)88-49)39(82)47(94-18)84-8-17-26(69)40(38(81)46(83)86-17)95-53-45(34(77)25(68)15(6-60)92-53)100-54-44(33(76)24(67)16(7-61)93-54)99-50-37(80)30(73)21(64)12(3-57)89-50/h10-83H,1-9H2/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51+,52-,53-,54-/m1/s1	alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-alpha-D-mannose	C54H92O46	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranose	Manalpha1-2Manalpha1-2Manalpha1-3(Manalpha1-2Manalpha1-6(Manalpha1-2Manalpha1-3)Manalpha1-6)Manalpha	1477.28070	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-alpha-D-Man				pmid	19443021;	;formula	C54H92O46
chebi:72331				(22S)-22-hydroxycampesterol		LSZJAIFORSLKOY-PACUACIMSA-N	(22S,24R)-3beta,22-dihydroxyergost-5-ene	22alpha-Hydroxy-campesterol	campest-5-en-3beta,22S-diol	(22alpha)-hydroxycampesterol	(22S)-22-Hydroxy-campesterol	416.67950	InChI=1S/C28H48O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h7,17-19,21-26,29-30H,8-16H2,1-6H3/t18-,19+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)C[C@@H](C)C(C)C	(3beta,22S,24R)-ergost-5-ene-3,22-diol	22S-hydroxycampesterol	(22S,24R)-24-methylcholest-5-en-22-ol	C28H48O2		chebi:35348		pmid	22487564;	;kegg	C15795;	;formula	C28H48O2;	;lipid_maps_instance	LMST01031115;	;metacyc	CPD-3943;	;knapsack	C00007518;	;reaxys	7883941
chebi:37989				Cy5 dye		[H]C(C=C([H])C1=[N+]([*])c2ccccc2C1)=CC([H])=C1Cc2ccccc2N1[*]	C21H17N2R2	297.37310				formula	C21H17N2R2
chebi:129468				cyclopentyl-[(2R,3R)-6-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]methanone		InChI=1S/C25H29FN2O2/c26-21-12-10-18(11-13-21)14-27-16-25(17-27)23(19-6-2-1-3-7-19)22(15-29)28(25)24(30)20-8-4-5-9-20/h1-3,6-7,10-13,20,22-23,29H,4-5,8-9,14-17H2/t22-,23+/m0/s1	408.509	C25H29FN2O2	SGKIHBPJVSZXLM-XZOQPEGZSA-N	C1CCC(C1)C(=O)N2[C@H]([C@H](C23CN(C3)CC4=CC=C(C=C4)F)C5=CC=CC=C5)CO				lincs	LSM-41019;	;formula	C25H29FN2O2
chebi:17600		chebi:5695	chebi:24539	chebi:19159	chebi:14729	chebi:14395		hexadecanal		n-hexadecanal	1-hexadecanal	C16H32O	InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3	Hexadecanal	hexadecanal	16-Hexadecanal	Palmitaldehyde	[H]C(=O)CCCCCCCCCCCCCCC	NIOYUNMRJMEDGI-UHFFFAOYSA-N	240.42468		chebi:84587	chebi:17176		beilstein	1772756;	;kegg	C00517;	;formula	C16H32O;	;gmelin	722456;	;lipid_maps_instance	LMFA06000088;	;cas	629-80-1;	;drugbank	DB03381;	;knapsack	C00007542
chebi:48847				heterocyclic fatty acid		heterocyclic fatty acid	heterocyclic fatty acids		chebi:59238		formula	
chebi:62149				alpha-L-Fucp2Me-(1->2)-beta-D-Galp4Me		InChI=1S/C14H26O10/c1-5-7(16)8(17)12(21-3)14(22-5)24-11-9(18)10(20-2)6(4-15)23-13(11)19/h5-19H,4H2,1-3H3/t5-,6+,7+,8+,9-,10-,11+,12-,13+,14-/m0/s1	6-deoxy-2-O-methyl-alpha-L-galactopyranosyl-(1->2)-4-O-methyl-beta-D-galactopyranose	CO[C@H]1[C@@H](CO)O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2OC)[C@H]1O	2-O-Me-alpha-L-Fucp-(1-2)-4-O-Me-beta-D-Galp	OSJQEDGEZWBUPY-SJSQHKLMSA-N	354.35020	2-O-(6-deoxy-2-O-methyl-alpha-L-galactopyranosyl)-4-O-methyl-beta-D-galactopyranose	2-O-methyl-alpha-L-fucopyranosyl-(1->2)-4-O-methyl-beta-D-galactopyranose	C14H26O10				pmid	17087964;	;formula	C14H26O10
chebi:58145				agmatinium(2+)		agmatinium dication	QYPPJABKJHAVHS-UHFFFAOYSA-P	{amino[(4-azaniumylbutyl)amino]methylidene}azanium	agmatinium	NC(=[NH2+])NCCCC[NH3+]	agmatine	InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/p+2	C5H16N4	132.20730		chebi:60251		formula	C5H16N4
chebi:111685				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide		YQJJHWKDDJGBPX-CLCXKQKWSA-N	C24H28N4O4S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC4=CC=CC=C4S3)O[C@H]1CNC)[C@H](C)CO	InChI=1S/C24H28N4O4S/c1-14-12-28(15(2)13-29)24(31)16-7-6-9-18(21(16)32-19(14)11-25-3)26-22(30)23-27-17-8-4-5-10-20(17)33-23/h4-10,14-15,19,25,29H,11-13H2,1-3H3,(H,26,30)/t14-,15-,19+/m1/s1	468.571				lincs	LSM-23099;	;formula	C24H28N4O4S
chebi:69092				glyasperin F		5,5',7-trihydroxy-2',2'-dimethyl-2,3,3',4'-tetrahydro-2'H,4H-3,8'-bichromen-4-one	InChI=1S/C20H20O6/c1-20(2)6-5-12-14(22)4-3-11(19(12)26-20)13-9-25-16-8-10(21)7-15(23)17(16)18(13)24/h3-4,7-8,13,21-23H,5-6,9H2,1-2H3	C20H20O6	CC1(C)CCc2c(O)ccc(C3COc4cc(O)cc(O)c4C3=O)c2O1	QYZNGBWQHYNRBM-UHFFFAOYSA-N	356.36920		chebi:55465		pmid	22074222;	;formula	C20H20O6;	;reaxys	5457287
chebi:122032				N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-cyclohexyl-2-furancarboxamide		390.861	XCLVQUVXXSTHQO-UHFFFAOYSA-N	C20H23ClN2O4	COC1=C(C=C(C=C1)Cl)NC(=O)CN(C2CCCCC2)C(=O)C3=CC=CO3	InChI=1S/C20H23ClN2O4/c1-26-17-10-9-14(21)12-16(17)22-19(24)13-23(15-6-3-2-4-7-15)20(25)18-8-5-11-27-18/h5,8-12,15H,2-4,6-7,13H2,1H3,(H,22,24)				lincs	LSM-33475;	;formula	C20H23ClN2O4
chebi:87758				methyl nonadecanoate		C20H40O2	InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-2/h3-19H2,1-2H3	nonadecanoic acid methyl ester	312.531	C(CCCCCCCCCC)CCCCCCCC(OC)=O	Methyl nonadecan-1-oate	methyl nonadecanoate	BDXAHSJUDUZLDU-UHFFFAOYSA-N		chebi:4986		cas	1731-94-8;	;reaxys	1788184;	;formula	C20H40O2
chebi:73868				1-(11Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine		CCCCCC\\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	GPCho(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))	InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,24-25,29,31,46H,6-7,9,11-13,15,18,21,23,26-28,30,32-45H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,25-24-,31-29-/t46-/m1/s1	phosphatidylcholine(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))	1-Vaccenoyl-2-docosapentaenoyl-sn-glycero-3-phosphocholine	FYVNIFOYDIIODX-KNKJIUSSSA-N	PC 18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)	C48H84NO8P	834.15620	PC(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))	GPCho 18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)	(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:64431		hmdb	HMDB08089;	;formula	C48H84NO8P;	;lipid_maps_instance	LMGP01010846
chebi:117939				N-[(2R,3S,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(2-pyridinyl)acetamide		C17H27N3O5S	385.480	CCS(=O)(=O)NCC[C@H]1CC[C@@H]([C@@H](O1)CO)NC(=O)CC2=CC=CC=N2	InChI=1S/C17H27N3O5S/c1-2-26(23,24)19-10-8-14-6-7-15(16(12-21)25-14)20-17(22)11-13-5-3-4-9-18-13/h3-5,9,14-16,19,21H,2,6-8,10-12H2,1H3,(H,20,22)/t14-,15+,16+/m1/s1	ATYYOVKYGVPSBZ-PMPSAXMXSA-N				lincs	LSM-29388;	;formula	C17H27N3O5S
chebi:25941				peroxynitrite		InChI=1S/HNO3/c2-1-4-3/h3H/p-1	[NO(OO)](-)	azoperoxoite	[O-]ON=O	oxidoperoxidonitrate(1-)	NO3	62.00494	peroxynitrite	CMFNMSMUKZHDEY-UHFFFAOYSA-M				cas	19059-14-4;	;wikipedia	Peroxynitrite;	;kegg	C16845;	;gmelin	674445;	;formula	NO3
chebi:42446		chebi:38664	chebi:42439		(S)-flurbiprofen		C15H13FO2	C[C@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1	FLURBIPROFEN	(2S)-2-(2-fluorobiphenyl-4-yl)propanoic acid	InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1	esflurbiprofen	244.26092	(2S)-2-(2-fluoro-[1,1'-biphenyl-4-yl])propanoic acid	SYTBZMRGLBWNTM-JTQLQIEISA-N	(S)-2-fluoro-alpha-methyl-4-biphenylacetic acid	(S)-2-fluoro-alpha-methyl(1,1'-biphenyl)-4-acetic acid		chebi:5130		beilstein	4686156;	;cas	51543-39-6;	;pdbechem	FLP;	;formula	C15H13FO2	244.26092
chebi:88465				15,16-DiHODE		LKLLJYJTYPVCID-OHPMOLHNSA-N	312.445	a-15,16-DiHODE	(+/-)-15,16-dihydroxy-9Z,12Z-octadecadienoate	(+/-)-15,16-dihydroxy-9Z,12Z-octadecadienoic acid	C18H32O4	(9Z,12Z)-15,16-dihydroxyoctadeca-9,12-dienoate	alpha-15,16-DiHODE	InChI=1S/C18H32O4/c1-2-16(19)17(20)14-12-10-8-6-4-3-5-7-9-11-13-15-18(21)22/h4,6,10,12,16-17,19-20H,2-3,5,7-9,11,13-15H2,1H3,(H,21,22)/b6-4-,12-10-	CCC(C(C/C=C\\C/C=C\\CCCCCCCC(O)=O)O)O	(9Z,12Z)-15,16-dihydroxyoctadeca-9,12-dienoic acid				hmdb	HMDB10208;	;pmid	18953024;	;formula	C18H32O4
chebi:118713				N-[2-[(2R,5R,6S)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-oxanecarboxamide		FADSLUGYRKRULA-BRWVUGGUSA-N	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)C3CCOCC3	C20H32N4O6	InChI=1S/C20H32N4O6/c1-12-18(13(2)30-24-12)23-20(27)22-16-4-3-15(29-17(16)11-25)5-8-21-19(26)14-6-9-28-10-7-14/h14-17,25H,3-11H2,1-2H3,(H,21,26)(H2,22,23,27)/t15-,16-,17-/m1/s1	424.492				lincs	LSM-30162;	;formula	C20H32N4O6
chebi:125096				[(1R,5S)-7-[4-(2-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-pyridin-4-ylmethanone		C24H23N3O2	OOWJKJLSMCKXIE-TYABSZSSSA-N	COC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)C5=CC=NC=C5	385.459	InChI=1S/C24H23N3O2/c1-29-22-5-3-2-4-19(22)16-6-8-17(9-7-16)23-20-14-27(15-21(23)26-20)24(28)18-10-12-25-13-11-18/h2-13,20-21,23,26H,14-15H2,1H3/t20-,21+,23?				lincs	LSM-36558;	;formula	C24H23N3O2
chebi:125016				LSM-36478		JOOOZUXZKCJKSO-DFNIBXOVSA-N	C19H22N4	InChI=1S/C19H22N4/c1-2-3-14-4-6-16(7-5-14)19-17-11-23(12-18(19)22-17)10-15-8-20-13-21-9-15/h2-9,13,17-19,22H,10-12H2,1H3/t17-,18+,19?	CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)CC4=CN=CN=C4	306.405				lincs	LSM-36478;	;formula	C19H22N4
chebi:6060				Isosorbide		Isosorbide	C6H10O4				cas	652-67-5;	;kegg	D00347;	;formula	C6H10O4
chebi:82694				alpha-D-GlcpA4Me-(1->2)-beta-D-Xylp-(1->4)-beta-D-Xylp-(1->4)-beta-D-Xylp		604.50980	4-O-methyl-alpha-D-glucuronosyl-(1->2)-beta-D-xylosyl-(1->4)-beta-D-xylosyl-(1->4)-beta-D-xylose	C22H36O19	DWUMRQPTCMDVJD-NPARFUQOSA-N	InChI=1S/C22H36O19/c1-34-15-11(27)14(30)21(41-17(15)18(31)32)40-16-8(24)5(23)2-36-22(16)39-7-4-37-20(13(29)10(7)26)38-6-3-35-19(33)12(28)9(6)25/h5-17,19-30,33H,2-4H2,1H3,(H,31,32)/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14-,15+,16-,17+,19-,20+,21+,22+/m1/s1	4-O-methyl-alpha-D-glucopyranuronosyl-(1->2)-beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-beta-D-xylopyranose	CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H]1C(O)=O	2-O-alpha-(4-O-methyl-alpha-D-glucuronosyl)-xylotriose	alpha-D-GlcA4Me-(1->2)-beta-D-Xyl-(1->4)-beta-D-Xyl-(1->4)-beta-D-Xyl		chebi:63436		pmid	10368143;	;formula	C22H36O19
chebi:102877				2-[(2S,4aR,12aS)-8-[[anilino(oxo)methyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		C23H25N3O6	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4)CC(=O)O	HJRBVKTVNLVVPO-ILZDJORESA-N	InChI=1S/C23H25N3O6/c1-26-18-9-8-16(12-21(27)28)32-20(18)13-31-19-10-7-15(11-17(19)22(26)29)25-23(30)24-14-5-3-2-4-6-14/h2-7,10-11,16,18,20H,8-9,12-13H2,1H3,(H,27,28)(H2,24,25,30)/t16-,18+,20+/m0/s1	439.462				lincs	LSM-14223;	;formula	C23H25N3O6
chebi:28087		chebi:24379	chebi:5466		glycogen		animal starch	Glycogen	liver starch		chebi:24384		cas	9005-79-2;	;kegg	C00182
chebi:66520				spiculoic acid A		408.57290	InChI=1S/C27H36O3/c1-6-20-17-26(8-3,16-15-19-13-11-10-12-14-19)27(9-4,25(29)30)23-21(7-2)24(28)18(5)22(20)23/h10-18,21-23H,6-9H2,1-5H3,(H,29,30)/b16-15+/t18-,21-,22+,23-,26-,27-/m1/s1	(1R,3R,3aS,4S,5R,7aS)-3,4,5,7-tetraethyl-1-methyl-2-oxo-5-[(E)-2-phenylethenyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid	ALLQJQBDLUMIQH-UOVLAWSHSA-N	[H][C@@]12[C@@H](C)C(=O)[C@H](CC)[C@@]1([H])[C@](CC)(C(O)=O)[C@@](CC)(C=C2CC)\\C=C\\c1ccccc1	C27H36O3		chebi:3992	chebi:35871		pmid	17007398	22801647	17107066	16320993	14703354;	;formula	C27H36O3;	;reaxys	9666648
chebi:51987				GDP-tetrafluoroaluminate		Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[Al-](F)(F)(F)F)[C@@H](O)[C@H]1O	GDP:AlF4	tetrafluorido[guanosine 5'-(dihydrogen diphosphate)]aluminate(1-)	545.16770	InChI=1S/C10H15N5O11P2.Al.4FH/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21;;;;;/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18);;4*1H/q;+4;;;;/p-5/t3-,5-,6-,9-;;;;;/m1...../s1	GDP.AlF4	BPSATOSZPFOBQA-LTPGDGGNSA-I	C10H14AlF4N5O11P2		chebi:37038		formula	C10H14AlF4N5O11P2
chebi:72476				halistanol sulfate F(3-)		InChI=1S/C30H54O12S3/c1-8-28(4,5)19(3)10-9-18(2)21-11-12-22-20-15-25(40-43(31,32)33)24-16-26(41-44(34,35)36)27(42-45(37,38)39)17-30(24,7)23(20)13-14-29(21,22)6/h18-27H,8-17H2,1-7H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)/p-3/t18-,19?,20+,21-,22+,23+,24-,25+,26+,27+,29-,30-/m1/s1	C30H51O12S3	[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](OS([O-])(=O)=O)[C@@]4([H])C[C@H](OS([O-])(=O)=O)[C@H](C[C@]4(C)[C@@]3([H])CC[C@]12C)OS([O-])(=O)=O)[C@H](C)CCC(C)C(C)(C)CC	XUMJIMYIZJLITA-TZVJEUQOSA-K	699.91400		chebi:59696		formula	C30H51O12S3
chebi:131539				N-heptadecanoyl-14-methylhexadecasphingosine		N-[(2S,3R,4E)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]heptadecanamide	C34H67NO3	N-heptadecanoyl-14-methylhexadecasphing-4-enine	C(CCCCCCCCCCCCCCCC)(=O)N[C@H]([C@@H](/C=C/CCCCCCCCC(CC)C)O)CO	NQJBRXDZDNXGGL-ZWTFWLHVSA-N	InChI=1S/C34H67NO3/c1-4-6-7-8-9-10-11-12-13-14-15-20-23-26-29-34(38)35-32(30-36)33(37)28-25-22-19-17-16-18-21-24-27-31(3)5-2/h25,28,31-33,36-37H,4-24,26-27,29-30H2,1-3H3,(H,35,38)/b28-25+/t31?,32-,33+/m0/s1	Cer 34:1;3	537.902	Cer (d17:1;3/17:0)		chebi:17761		pmid	23894595;	;formula	C34H67NO3
chebi:96896				1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea		InChI=1S/C24H36N6O5/c1-17-12-30(18(2)15-31)23(32)10-7-11-29-13-19(26-27-29)16-35-22(17)14-28(3)24(33)25-20-8-5-6-9-21(20)34-4/h5-6,8-9,13,17-18,22,31H,7,10-12,14-16H2,1-4H3,(H,25,33)/t17-,18+,22+/m1/s1	488.581	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3OC)N=N2)[C@@H](C)CO	ZODITPIVHHGZAH-FGSXEWAUSA-N	C24H36N6O5		chebi:24995		lincs	LSM-8275;	;formula	C24H36N6O5
chebi:118956				2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(1-methyl-4-imidazolyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide		CN1C=C(N=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	C24H26N4O5S	InChI=1S/C24H26N4O5S/c1-28-14-24(25-16-28)34(31,32)27-21-12-11-20(33-22(21)15-29)13-23(30)26-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-12,14,16,20-22,27,29H,13,15H2,1H3,(H,26,30)/t20-,21+,22+/m1/s1	RYZOUXVVIYMMJY-FSSWDIPSSA-N	482.554				lincs	LSM-30405;	;formula	C24H26N4O5S
chebi:123358				(5S)-1-(4-cyclohexylbutyl)-5-phenyl-4,5-dihydroimidazol-2-amine		C19H29N3	299.454	InChI=1S/C19H29N3/c20-19-21-15-18(17-12-5-2-6-13-17)22(19)14-8-7-11-16-9-3-1-4-10-16/h2,5-6,12-13,16,18H,1,3-4,7-11,14-15H2,(H2,20,21)/t18-/m1/s1	OWCJTQHZMVKDLV-GOSISDBHSA-N	C1CCC(CC1)CCCCN2[C@H](CN=C2N)C3=CC=CC=C3				lincs	LSM-34800;	;formula	C19H29N3
chebi:121505				3-pyridinecarboxylic acid [4-[heptoxy(oxo)methyl]phenyl] ester		InChI=1S/C20H23NO4/c1-2-3-4-5-6-14-24-19(22)16-9-11-18(12-10-16)25-20(23)17-8-7-13-21-15-17/h7-13,15H,2-6,14H2,1H3	C20H23NO4	CCCCCCCOC(=O)C1=CC=C(C=C1)OC(=O)C2=CN=CC=C2	QCHYILFGPLNBNY-UHFFFAOYSA-N	341.402		chebi:36054		lincs	LSM-32948;	;formula	C20H23NO4
chebi:118614				N-(cyclopropylmethyl)-2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(1-methyl-4-imidazolyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		CN1C=C(N=C1)S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3CC3	JWTJGHMNSRUWKB-MCIONIFRSA-N	384.452	InChI=1S/C16H24N4O5S/c1-20-8-16(18-10-20)26(23,24)19-13-5-4-12(25-14(13)9-21)6-15(22)17-7-11-2-3-11/h4-5,8,10-14,19,21H,2-3,6-7,9H2,1H3,(H,17,22)/t12-,13-,14+/m1/s1	C16H24N4O5S				lincs	LSM-30063;	;formula	C16H24N4O5S
chebi:128154				LSM-39709		InChI=1S/C22H29N3O5/c1-14-21(26)24(2)11-10-16-8-9-18(28-4)19(30-16)13-29-20-15(12-23)6-5-7-17(20)22(27)25(14)3/h5-7,14,16,18-19H,8-11,13H2,1-4H3/t14-,16+,18-,19-/m1/s1	415.484	HLSMAPUQSFTYPM-IWKCEXAMSA-N	C[C@@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C	C22H29N3O5		chebi:24995		lincs	LSM-39709;	;formula	C22H29N3O5
chebi:121958				7-(diethylamino)-N-[(4-fluorophenyl)methyl]-2-imino-1-benzopyran-3-carboxamide		C21H22FN3O2	UYDLEWMYCZRFFW-UHFFFAOYSA-N	CCN(CC)C1=CC2=C(C=C1)C=C(C(=N)O2)C(=O)NCC3=CC=C(C=C3)F	367.417	InChI=1S/C21H22FN3O2/c1-3-25(4-2)17-10-7-15-11-18(20(23)27-19(15)12-17)21(26)24-13-14-5-8-16(22)9-6-14/h5-12,23H,3-4,13H2,1-2H3,(H,24,26)				lincs	LSM-33401;	;formula	C21H22FN3O2
chebi:32015				Piretanide		C17H18N2O5S	Piretanide				cas	55837-27-9;	;kegg	D01634;	;formula	C17H18N2O5S
chebi:79252				(3R,19R)-19-dihydroxyicosanoic acid		XZJRFDXTOSIZMX-RTBURBONSA-N	344.52920	(3R,19R)-19-dihydroxyicosanoic acid	C[C@@H](O)CCCCCCCCCCCCCCC[C@@H](O)CC(O)=O	InChI=1S/C20H40O4/c1-18(21)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-19(22)17-20(23)24/h18-19,21-22H,2-17H2,1H3,(H,23,24)/t18-,19-/m1/s1	C20H40O4		chebi:15904	chebi:61355	chebi:78954	chebi:35972		formula	C20H40O4
chebi:67376				dihydrooroxylin A		5,7-dihydroxy-6-methoxyflavanone	COc1c(O)cc2OC(CC(=O)c2c1O)c1ccccc1	InChI=1S/C16H14O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-6,8,12,18-19H,7H2,1H3	286.27940	C16H14O5	QUAPPCXFYKSDSV-UHFFFAOYSA-N	5,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydro-4H-chromen-4-one		chebi:38749	chebi:38738		reaxys	294379;	;hmdb	HMDB37322;	;pmid	21542597	9667023	9621415	15279992	19555121;	;formula	C16H14O5;	;lipid_maps_instance	LMPK12140611
chebi:61673				13-cyclopent-2-en-1-yltridec-6-enoic acid		13-(2-cyclopenten-1-yl)tridecenoic acid	13-(2-cyclopentenyl)-6-tridecenoic acid	13-Cyclopent-2-enyl-tridec-6-ensaeuren	13-cyclopent-2-en-1-yltridec-6-enoic acids	[H]C(CCCCCCC1CCC=C1)=C([H])CCCCC(O)=O	XADKGDBMULSEAC-UHFFFAOYSA-N	278.42960	2-cyclopentene-1-tridecenoic acid	InChI=1S/C18H30O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h2,4,11,14,17H,1,3,5-10,12-13,15-16H2,(H,19,20)	C18H30O2	gorlic acids	13-cyclopent-2-en-1-yltridec-6-enoic acid		chebi:15904	chebi:23497	chebi:26208		reaxys	3206224;	;formula	C18H30O2;	;lipid_maps_instance	LMFA01030197
chebi:18411		chebi:6363	chebi:11747		laminarabiose		C12H22O11	3-beta-D-Glucosyl-D-glucose	QIGJYVCQYDKYDW-LCOYTZNXSA-N	laminarabiose	Laminariaceae	3-O-(beta-D-Glucopyranosyl)-D-glucose	beta-D-Glup-(1->3)-D-Glu	Laminaribiose	betaGlcbeta(1-3)Glc	beta-D-glucopyranosyl-(1->3)-D-glucopyranose	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12+/m1/s1	beta-D-glucosyl-(1->3)-D-glucose	342.29650	beta-D-Glc-(1->3)-D-Glc	Laminarabiose	beta-D-Glcp-(1->3)-D-Glcp	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O				cas	34980-39-7;	;pdbechem	LB2;	;kegg	G00357	C02048;	;formula	C12H22O11;	;beilstein	1292730;	;knapsack	C00001137
chebi:122129				N-[4-[[2-(4-acetamidoanilino)-5-nitro-4-pyrimidinyl]amino]phenyl]acetamide		InChI=1S/C20H19N7O4/c1-12(28)22-14-3-7-16(8-4-14)24-19-18(27(30)31)11-21-20(26-19)25-17-9-5-15(6-10-17)23-13(2)29/h3-11H,1-2H3,(H,22,28)(H,23,29)(H2,21,24,25,26)	421.410	CC(=O)NC1=CC=C(C=C1)NC2=NC(=NC=C2[N+](=O)[O-])NC3=CC=C(C=C3)NC(=O)C	HNJBGZILIPINTO-UHFFFAOYSA-N	C20H19N7O4		chebi:13248	chebi:22160		lincs	LSM-33572;	;formula	C20H19N7O4
chebi:2129				5-fluorodeoxyuridine monophosphate		InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1	326.173	C9H12FN2O8P	O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O	HFEKDTCAMMOLQP-RRKCRQDMSA-N	5-Fluorodeoxyuridine monophosphate		chebi:36995		pdbechem	UFP;	;kegg	C04242;	;formula	C9H12FN2O8P
chebi:59589				clomocycline		(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-N-(hydroxymethyl)-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide	[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C	clomocycline	GJGDLRSSCNAKGL-KMVLDZISSA-N	C23H25ClN2O9	chlormethylenecycline	clomocyclina	clomocyclinum	InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-28,30-31,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23-/m0/s1	508.90600				cas	1181-54-0;	;drugbank	DB00453;	;kegg	D06885;	;formula	C23H25ClN2O9;	;patent	BE628142
chebi:106054				5-oxido-11H-benzo[c][1,2]benzodiazepin-5-ium-3,8-diamine		240.261	FYXDXHIWRLGMCA-UHFFFAOYSA-N	InChI=1S/C13H12N4O/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)17(18)16-12(8)6-10/h1-4,6-7H,5,14-15H2	C1C2=C(C=C(C=C2)N)N=[N+](C3=C1C=CC(=C3)N)[O-]	C13H12N4O				lincs	LSM-17415;	;formula	C13H12N4O
chebi:47751				4-\{[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl\}-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one		[H]c1nc([H])c([H])c(c1[H])N1C([H])([H])C([H])([H])C([H])(C([H])([H])N2C(=O)C([H])([H])N(C([H])([H])C2([H])[H])S(=O)(=O)C(\\[H])=C(/[H])c2c([H])c([H])c(Cl)c([H])c2[H])C([H])([H])C1([H])[H]	4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE	C23H27ClN4O3S	InChI=1S/C23H27ClN4O3S/c24-21-3-1-19(2-4-21)9-16-32(30,31)28-15-14-27(23(29)18-28)17-20-7-12-26(13-8-20)22-5-10-25-11-6-22/h1-6,9-11,16,20H,7-8,12-15,17-18H2/b16-9+	QLHUDNKWOSQSMK-CXUHLZMHSA-N	4-{[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl}-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one	475.00434		chebi:46918		pdbechem	XMJ;	;formula	C23H27ClN4O3S
chebi:16181		chebi:11249	chebi:19021	chebi:11248	chebi:606		1-amino-1-deoxy-scyllo-inositol		1-amino-1-deoxy-scyllo-inositol	InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/t1-,2-,3+,4+,5-,6-	(1,3,5/2,4,6)-6-aminocyclohexane-1,2,3,4,5-pentol	1-Amino-1-deoxy-scyllo-inositol	scyllo-Inosamine	JXAOTICXQLILTC-CDRYSYESSA-N	C6H13NO5	179.17116	N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	(1R,2S,3r,4R,5S,6s)-6-aminocyclohexane-1,2,3,4,5-pentol				kegg	C01214;	;formula	C6H13NO5
chebi:118908				N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]ethyl]-4-oxanecarboxamide		InChI=1S/C18H33N3O5/c1-12(2)20-18(24)21-15-4-3-14(26-16(15)11-22)5-8-19-17(23)13-6-9-25-10-7-13/h12-16,22H,3-11H2,1-2H3,(H,19,23)(H2,20,21,24)/t14-,15-,16+/m1/s1	371.472	DMROSRCUXVWXJU-OAGGEKHMSA-N	C18H33N3O5	CC(C)NC(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CCNC(=O)C2CCOCC2				lincs	LSM-30357;	;formula	C18H33N3O5
chebi:43272				(4R,5Z)-5-imino-1-(5-O-phosphono-beta-D-ribofuranosyl)-4,5-dihydro-1H-imidazole-4-carboxylic acid		(4R,5Z)-5-imino-1-(5-O-phosphono-beta-D-ribofuranosyl)-4,5-dihydro-1H-imidazole-4-carboxylic acid	C9H14N3O9P	WYRPDIVLQIXBHB-RCDLGSFJSA-N	(4R)-5-IMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-4,5-DIHYDRO-1H-IMIDAZOLE-4-CARBOXYLIC ACID	339.19604	InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-6,8,10,13-14H,1H2,(H,15,16)(H2,17,18,19)/b10-7+/t3-,4-,5-,6-,8-/m1/s1	[H]OC(=O)[C@]1([H])N=C([H])N(\\C1=N\\[H])[C@]1([H])O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]		chebi:38306		pdbechem	ICR;	;formula	C9H14N3O9P
chebi:8379				prednisolone sodium phosphate		C21H27O8P.2Na	Prednisolone Sodium Phosphate				cas	125-02-0;	;kegg	D00981;	;formula	C21H27O8P.2Na
chebi:60314				methyl N-acetyl-beta-D-galactosaminide		ZEVOCXOZYFLVKN-SYHAXYEDSA-N	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	235.23440	InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7+,8-,9-/m1/s1	C9H17NO6	methyl 2-acetamido-2-deoxy-beta-D-galactopyranoside		chebi:28257		beilstein	85902;	;pmid	19913595;	;formula	C9H17NO6
chebi:46276				3-(\{3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl\}methyl)thiophene-2-carboxylic acid		(S)-1-(2-AMINO-2-CARBOXYETHYL)-3(2-CARBOXYTHIOPHENE-3-YL-METHYL)-5-METHYLPYRIMIDINE-2,4-DIONE	353.35152	C14H15N3O6S	3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)thiophene-2-carboxylic acid		chebi:48436	chebi:83822		pdbechem	UBA;	;formula	C14H15N3O6S
chebi:97635				N-[(2R,4aS,12aS)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide		InChI=1S/C24H25F2N3O5/c1-27-22(30)11-17-4-5-19-21(34-17)12-33-20-6-3-16(10-18(20)24(32)29(19)2)28-23(31)13-7-14(25)9-15(26)8-13/h3,6-10,17,19,21H,4-5,11-12H2,1-2H3,(H,27,30)(H,28,31)/t17-,19+,21-/m1/s1	CNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=CC(=CC(=C4)F)F)C(=O)N2C	C24H25F2N3O5	RQAOUBOGQGVTCU-SLYNCCJLSA-N	473.470				lincs	LSM-9014;	;formula	C24H25F2N3O5
chebi:3594				Chicoric acid		OC(=O)[C@H](OC(=O)\\C=C\\c1ccc(O)c(O)c1)[C@@H](OC(=O)\\C=C\\c1ccc(O)c(O)c1)C(O)=O	InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1	Chicoric acid	C22H18O12	YDDGKXBLOXEEMN-IABMMNSOSA-N	474.372				cas	70831-56-0;	;kegg	C10437;	;knapsack	C00002723;	;formula	C22H18O12
chebi:19135				(13S)-12,13-epoxyoctadeca-9,11-dienoic acid		InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/t16-/m0/s1	294.42900	[H]C(CCCCCCCC(O)=O)=CC([H])=C1O[C@@]1([H])CCCCC	C18H30O3	ZFVKKBAQVWQQHP-INIZCTEOSA-N	11-[(3S)-3-pentyloxiran-2-ylidene]undec-9-enoic acid		chebi:26208	chebi:15904	chebi:61498		pmid	16363141;	;formula	C18H30O3
chebi:81518				2,3,4,3',4'-Pentachlorobiphenyl		InChI=1S/C12H5Cl5/c13-8-3-1-6(5-10(8)15)7-2-4-9(14)12(17)11(7)16/h1-5H	Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1Cl	WIDHRBRBACOVOY-UHFFFAOYSA-N	PCB 105	C12H5Cl5	326.43300		chebi:23697	chebi:36721	chebi:27096		cas	32598-14-4;	;kegg	C18116;	;formula	C12H5Cl5
chebi:124019				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide		C30H44FN3O6S	MEJMTXOOFVGIJM-OFKKAEEBSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F	InChI=1S/C30H44FN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22-,23-,29+/m1/s1	593.752		chebi:24995		lincs	LSM-35461;	;formula	C30H44FN3O6S
chebi:85352				CDP-1-stearoyl-2-linoleoyl-sn-glycerol(2-)		InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h12,14,18,20,35-36,40-41,45-47,54-55H,3-11,13,15-17,19,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-2/b14-12-,20-18-/t40-,41-,45-,46-,47-/m1/s1	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	C48H83N3O15P2	SNJNNEXFHIDAJU-MIHVACCRSA-L	1004.13230	5'-O-[({[(2R)-2-{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}-3-(octadecanoyloxy)propoxy]phosphinato}oxy)phosphinato]cytidine		chebi:58332		pmid	25375833;	;formula	C48H83N3O15P2
chebi:115425				N-[(4S,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		484.611	BDXAOMRZMUOHST-FTRWYGJKSA-N	InChI=1S/C22H36N4O6S/c1-15-11-26(21(27)13-24(3)4)16(2)14-32-19-9-8-17(23-33(7,29)30)10-18(19)22(28)25(5)12-20(15)31-6/h8-10,15-16,20,23H,11-14H2,1-7H3/t15-,16-,20-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	C22H36N4O6S		chebi:24995		lincs	LSM-26882;	;formula	C22H36N4O6S
chebi:65497				bielschowskysin		434.43640	InChI=1S/C22H26O9/c1-8-6-20-15-14-12(7-19(15,4)26)29-18(25)21(14,20)13(28-10(3)23)5-11-9(2)17(24)30-16(11)22(8,27)31-20/h6,11-17,24,26-27H,2,5,7H2,1,3-4H3/t11-,12-,13+,14-,15-,16-,17-,19-,20-,21+,22-/m0/s1	BILSMHBWRCOPGJ-RASNQSQESA-N	[H][C@]12C[C@](C)(O)[C@]3([H])[C@@]1([H])[C@]1([C@@H](C[C@@]4([H])C(=C)[C@@H](O)O[C@]4([H])[C@@]4(O)O[C@@]31C=C4C)OC(C)=O)C(=O)O2	C22H26O9	(2aS,4S,4aS,4bS,7S,7aS,9S,10aS,12R,12aR,12bS)-4,7,9-trihydroxy-4,6-dimethyl-10-methylene-1-oxo-3,4,4a,7a,9,10,10a,11,12,12b-decahydro-2aH,7H-4b,7-epoxy-2,8-dioxacyclopenta[5',6']cyclonona[2',1':1,4]cyclobuta[1,2,3-cd]pentalen-12-yl acetate		chebi:37581	chebi:47622		pmid	16494470	21523870	22506798;	;formula	C22H26O9;	;reaxys	9830164
chebi:94924				1-(1,3-benzodioxol-5-yl)-3-[(2R,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		C30H33FN4O8S	VHKVVFSFBAQREB-BATDWUPUSA-N	InChI=1S/C30H33FN4O8S/c1-18-14-35(19(2)16-36)29(37)23-5-4-6-24(33-30(38)32-21-9-12-25-26(13-21)42-17-41-25)28(23)43-27(18)15-34(3)44(39,40)22-10-7-20(31)8-11-22/h4-13,18-19,27,36H,14-17H2,1-3H3,(H2,32,33,38)/t18-,19-,27-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)F)[C@@H](C)CO	628.671		chebi:35358		lincs	LSM-6143;	;formula	C30H33FN4O8S
chebi:59382				alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc		C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O	6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	C26H45NO19	UUQJMDNZQAFCGI-WKWJULSXSA-N	B(E)CD	alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc	InChI=1S/C26H45NO19/c1-6-12(31)15(34)17(36)24(40-6)46-22-19(38)26(45-21-11(27-8(3)30)23(39)42-10(5-29)14(21)33)41-7(2)20(22)44-25-18(37)16(35)13(32)9(4-28)43-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12-,13+,14+,15+,16-,17+,18+,19+,20-,21+,22-,23+,24-,25+,26-/m0/s1	alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	Rhaalpha1-3(Glcalpha1-4)Rhaalpha1-3GlcNAcbeta	675.63080				pmid	16424198;	;formula	C26H45NO19
chebi:114726				N-[(4-oxo-1H-quinazolin-2-yl)methyl]-N-(2-phenylethyl)butanamide		InChI=1S/C21H23N3O2/c1-2-8-20(25)24(14-13-16-9-4-3-5-10-16)15-19-22-18-12-7-6-11-17(18)21(26)23-19/h3-7,9-12H,2,8,13-15H2,1H3,(H,22,23,26)	C21H23N3O2	QIEBFLCHNHPKEK-UHFFFAOYSA-N	349.427	CCCC(=O)N(CCC1=CC=CC=C1)CC2=NC(=O)C3=CC=CC=C3N2				lincs	LSM-26188;	;formula	C21H23N3O2
chebi:102489				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide		C24H26F3N3O6	509.476	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC(F)(F)F	SPGVKSWBRQENOP-MDRHQERFSA-N	InChI=1S/C24H26F3N3O6/c1-34-15-5-2-13(3-6-15)29-23(33)30-14-4-7-19-17(8-14)18-9-16(35-20(11-31)22(18)36-19)10-21(32)28-12-24(25,26)27/h2-8,16,18,20,22,31H,9-12H2,1H3,(H,28,32)(H2,29,30,33)/t16-,18-,20+,22+/m1/s1				lincs	LSM-13838;	;formula	C24H26F3N3O6
chebi:39394				4-(trimethylsilyl)phenol		p-Trimethylsilylphenol	166.29236	InChI=1S/C9H14OSi/c1-11(2,3)9-6-4-8(10)5-7-9/h4-7,10H,1-3H3	ZOMMEPFDNFYOHO-UHFFFAOYSA-N	4-(trimethylsilyl)phenol	C9H14OSi	C[Si](C)(C)c1ccc(O)cc1				cas	13132-25-7;	;beilstein	2935809;	;reaxys	2935809;	;formula	C9H14OSi
chebi:72618				taraxastane		OOTXFYSZXCPMPG-DJRORNMDSA-N	(18alpha,19alpha,20beta)-ursane	InChI=1S/C30H52/c1-20-12-16-27(5)18-19-29(7)22(25(27)21(20)2)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t20-,21+,22+,23-,24+,25+,27+,28-,29+,30+/m0/s1	[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@H](C)[C@@H](C)[C@]21[H]	C30H52	412.73390				reaxys	2562717;	;formula	C30H52
chebi:125508				2-methyl-N-[2-methyl-4-(2-methylphenyl)azophenyl]-3-pyrazolecarboxamide		CC1=CC=CC=C1N=NC2=CC(=C(C=C2)NC(=O)C3=CC=NN3C)C	333.388	LKTNEXPODAWWFM-UHFFFAOYSA-N	C19H19N5O	InChI=1S/C19H19N5O/c1-13-6-4-5-7-17(13)23-22-15-8-9-16(14(2)12-15)21-19(25)18-10-11-20-24(18)3/h4-12H,1-3H3,(H,21,25)				lincs	LSM-37014;	;formula	C19H19N5O
chebi:75038				1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion		2-azaniumylethyl (2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(stearoyloxy)propyl phosphate	2-azaniumylethyl (2R)-3-(octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl phosphate	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\\C=C/CCCCCCCC	InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39H,3-17,19,21-38,42H2,1-2H3,(H,45,46)/b20-18-/t39-/m1/s1	GPE(18:0/18:1)	C41H80NO8P	JQKOHRZNEOQNJE-DJEJVYNPSA-N	1-stearoyl-2-oleoyl-GPE	746.04960	1-stearoyl-2-oleoyl-GPE (18:0/18:1)	1-octadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphoethanolamine		chebi:71727		formula	C41H80NO8P
chebi:94012				9-[2-(1H-benzimidazol-2-yl)ethyl]carbazole		C1=CC=C2C(=C1)C3=CC=CC=C3N2CCC4=NC5=CC=CC=C5N4	C21H17N3	JOYQBQFJPLXICC-UHFFFAOYSA-N	311.381	InChI=1S/C21H17N3/c1-5-11-19-15(7-1)16-8-2-6-12-20(16)24(19)14-13-21-22-17-9-3-4-10-18(17)23-21/h1-12H,13-14H2,(H,22,23)				lincs	LSM-4601;	;formula	C21H17N3
chebi:104421				N-[(4S,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C28H37N3O4/c1-19-15-31(16-21-10-11-21)20(2)18-35-25-13-12-23(29-27(32)22-8-6-5-7-9-22)14-24(25)28(33)30(3)17-26(19)34-4/h5-9,12-14,19-21,26H,10-11,15-18H2,1-4H3,(H,29,32)/t19-,20+,26-/m1/s1	WREZSNUYDZQHHD-BVFVYWQFSA-N	479.612	C28H37N3O4	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4		chebi:24995		lincs	LSM-15785;	;formula	C28H37N3O4
chebi:80717				19-bromoaplysiatoxin		[C@@]123O[C@]([C@H](C)CC1(C)C)(CC(O[C@@]([C@@H](C)O)(CC(OC(C2)[C@H](C)[C@](O3)([C@H](CC[C@@H](C=4C(=CC(=C(C4)O)Br)Br)OC)C)[H])=O)[H])=O)O	C32H46Br2O10	PIULICRFTROOFA-IPNHEGHDSA-N	InChI=1S/C32H46Br2O10/c1-16(8-9-24(40-7)20-10-23(36)22(34)11-21(20)33)29-18(3)26-14-32(43-29)30(5,6)13-17(2)31(39,44-32)15-28(38)41-25(19(4)35)12-27(37)42-26/h10-11,16-19,24-26,29,35-36,39H,8-9,12-15H2,1-7H3/t16-,17+,18-,19+,24-,25+,26?,29+,31-,32-/m0/s1	(1S,3R,4S,9R,13S,14R)-3-[(2S,5S)-5-(2,4-dibromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1(1,5)]octadecane-7,11-dione	750.510		chebi:35681	chebi:88051	chebi:25698	chebi:59780		cas	66648-18-8;	;kegg	C16770;	;reaxys	4629717;	;formula	C32H46Br2O10
chebi:109905				N-[[(2R,3R)-8-(2-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO	PQYRKZJHUJLFNK-XFQAVAEZSA-N	InChI=1S/C24H30FN3O5/c1-15-11-28(16(2)13-29)24(31)19-9-17(18-7-5-6-8-20(18)25)10-26-23(19)33-21(15)12-27(3)22(30)14-32-4/h5-10,15-16,21,29H,11-14H2,1-4H3/t15-,16+,21+/m1/s1	C24H30FN3O5	459.511				lincs	LSM-21332;	;formula	C24H30FN3O5
chebi:50011				Calcofluor White		disodium 4,4'-bis(6-anilino-(4-(bis(2-hydroxyethyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulphonate	YJHDFAAFYNRKQE-UHFFFAOYSA-L	Calcofluor White LRP	Calcofluor White M 2R	4,4'-bis((4-anilino-6-bis(2-hydroxyethyl)amino-s-triazin-2-yl)amino)-2,2'-stilbenedisulfonic acid, disodium salt	[Na+].[Na+].[H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S([O-])(=O)=O	Calcofluor White ST	C.I. Fluorescent Brightening Agent 28, disodium salt	4,4'-bis((2-anilino-4-(bis(2-hydroxyethyl)amino)-1,3,5-triazin-6-yl)amino)stilbene-2,2'-disulfonic acid, disodium salt	Fluorescent Brightener 28	disodium 2,2'-ethene-1,2-diylbis[5-({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate]	960.94790	InChI=1S/C40H44N12O10S2.2Na/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2	Cellufluor	C40H42N12Na2O10S2	C.I. 40622				beilstein	8385272;	;cas	4193-55-9;	;formula	C40H42N12Na2O10S2
chebi:129937				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea		InChI=1S/C33H37N5O4/c1-22-18-38(23(2)21-39)32(40)28-17-26(35-33(41)36-29-10-6-8-25-7-4-5-9-27(25)29)11-12-30(28)42-31(22)20-37(3)19-24-13-15-34-16-14-24/h4-17,22-23,31,39H,18-21H2,1-3H3,(H2,35,36,41)/t22-,23-,31+/m0/s1	C33H37N5O4	VJMXJNGUWGEFKS-WDCWYOMISA-N	567.679	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC=NC=C5)[C@@H](C)CO				lincs	LSM-41488;	;formula	C33H37N5O4
chebi:115313				N-[(4S,7R,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3	OTCOGNWSMBTRMR-VVBPWWLESA-N	InChI=1S/C24H35N3O5/c1-15-12-27(23(29)10-18-6-7-18)16(2)14-32-21-9-8-19(25-17(3)28)11-20(21)24(30)26(4)13-22(15)31-5/h8-9,11,15-16,18,22H,6-7,10,12-14H2,1-5H3,(H,25,28)/t15-,16+,22+/m1/s1	C24H35N3O5	445.553		chebi:24995		lincs	LSM-26770;	;formula	C24H35N3O5
chebi:76124				bumadizone(1-)		2-[(1,2-diphenylhydrazino)carbonyl]hexanoate	FLWFHHFTIRLFPV-UHFFFAOYSA-M	bumadizone anion	InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)/p-1	325.38160	C19H21N2O3	CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1		chebi:35757		formula	C19H21N2O3
chebi:31453				DL-Isoprenaline hydrochloride		C11H17NO3.HCl	Isuprel (TN)	Isoproterenol hydrochloride	DL-Isoprenaline hydrochloride				cas	51-30-9;	;kegg	D01390;	;formula	C11H17NO3.HCl
chebi:93965				N-(4-bromo-3-chlorophenyl)-2-[(4-oxo-1H-quinazolin-2-yl)thio]acetamide		C16H11BrClN3O2S	C1=CC=C2C(=C1)C(=O)N=C(N2)SCC(=O)NC3=CC(=C(C=C3)Br)Cl	FQTCYGRWFQPXID-UHFFFAOYSA-N	424.701	InChI=1S/C16H11BrClN3O2S/c17-11-6-5-9(7-12(11)18)19-14(22)8-24-16-20-13-4-2-1-3-10(13)15(23)21-16/h1-7H,8H2,(H,19,22)(H,20,21,23)				lincs	LSM-4548;	;formula	C16H11BrClN3O2S
chebi:93360				N-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-4-triazolyl]methyl]cyclohexanecarboxamide		C1CCC(CC1)C(=O)NCC2=CN(N=N2)CC(=O)NC3=C(C=CC(=C3)C(F)(F)F)Cl	443.851	C19H21ClF3N5O2	JULATVKSTIFZCU-UHFFFAOYSA-N	InChI=1S/C19H21ClF3N5O2/c20-15-7-6-13(19(21,22)23)8-16(15)25-17(29)11-28-10-14(26-27-28)9-24-18(30)12-4-2-1-3-5-12/h6-8,10,12H,1-5,9,11H2,(H,24,30)(H,25,29)				lincs	LSM-3733;	;formula	C19H21ClF3N5O2
chebi:122403				N-[(2R,3S,6S)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		InChI=1S/C21H34N4O5/c26-14-18-17(22-20(27)15-6-11-29-12-7-15)4-3-16(30-18)5-10-25-13-19(23-24-25)21(28)8-1-2-9-21/h13,15-18,26,28H,1-12,14H2,(H,22,27)/t16-,17-,18-/m0/s1	C21H34N4O5	C1CCC(C1)(C2=CN(N=N2)CC[C@@H]3CC[C@@H]([C@@H](O3)CO)NC(=O)C4CCOCC4)O	422.519	INOAIBAAQYWPCB-BZSNNMDCSA-N				lincs	LSM-33846;	;formula	C21H34N4O5
chebi:92086				2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(phenylmethyl)-4-pyrimidinamine		WXPKUCPLOMXGDS-UHFFFAOYSA-N	318.373	C1COC2=CC=CC=C2N1C3=NC=CC(=N3)NCC4=CC=CC=C4	C19H18N4O	InChI=1S/C19H18N4O/c1-2-6-15(7-3-1)14-21-18-10-11-20-19(22-18)23-12-13-24-17-9-5-4-8-16(17)23/h1-11H,12-14H2,(H,20,21,22)				lincs	LSM-2084;	;formula	C19H18N4O
chebi:61528				heptosyl-(KDO)2-lipid A		L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO	2430.88500	HPDZKCJEWNZSML-YOZKHJKSSA-N	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->5)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose	C117H214N2O45P2	InChI=1S/C117H214N2O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(132)153-83(66-60-54-48-42-35-29-23-17-11-5)72-96(134)157-110-98(119-92(130)71-82(65-59-53-47-41-34-28-22-16-10-4)152-93(131)67-61-55-49-43-36-30-24-18-12-6)111(150-78-89-100(136)109(156-95(133)70-81(124)64-58-52-46-40-33-27-21-15-9-3)97(112(154-89)164-166(147,148)149)118-91(129)69-80(123)63-57-51-45-39-32-26-20-14-8-2)155-90(108(110)163-165(144,145)146)79-151-116(114(140)141)74-88(160-117(115(142)143)73-84(125)99(135)105(161-117)86(127)76-121)107(106(162-116)87(128)77-122)159-113-103(139)101(137)102(138)104(158-113)85(126)75-120/h80-90,97-113,120-128,135-139H,7-79H2,1-6H3,(H,118,129)(H,119,130)(H,140,141)(H,142,143)(H2,144,145,146)(H2,147,148,149)/t80-,81-,82-,83-,84-,85+,86-,87-,88-,89-,90-,97-,98-,99-,100-,101+,102+,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,116-,117-/m1/s1		chebi:25051	chebi:87659	chebi:87691		formula	C117H214N2O45P2
chebi:58256				alpha-cyclopiazonate		[H][C@@]12N(C(=O)\\C(C1=O)=C(\\C)[O-])C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H]	alpha-cyclopiazonate anion	(1Z)-1-[(6aR,11aS,11bR)-7,7-dimethyl-9,11-dioxo-2,6a,7,11,11a,11b-hexahydro-6H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-10(9H)-ylidene]ethanolate	alpha-cyclopiazonate	335.37650	InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/p-1/b14-9-/t12-,16+,17+/m1/s1	alpha-cyclopiazonate(1-)	CNZIQHGDUXRUJS-PTNHGACKSA-M	C20H19N2O3				formula	C20H19N2O3
chebi:128238				N-[[(2R,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-3-fluorobenzamide		InChI=1S/C24H27FN2O2/c25-20-8-4-7-19(13-20)24(29)26-14-21-23(22(15-28)27-21)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h4-5,7-13,21-23,27-28H,1-3,6,14-15H2,(H,26,29)/t21-,22-,23-/m0/s1	YPZHFZOSOVXOQM-VABKMULXSA-N	394.483	C24H27FN2O2	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N[C@H]3CO)CNC(=O)C4=CC(=CC=C4)F				lincs	LSM-39793;	;formula	C24H27FN2O2
chebi:52241				vaterite		Vaterit	mu-CaCO3	vaterite	CCaO3	mu-calcium carbonate		chebi:3311		formula	CCaO3
chebi:104871				(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	ZQLCRBSTGDSWQO-MSCBGTKOSA-N	InChI=1S/C30H46N4O4/c1-22-18-34(23(2)21-35)30(36)27-17-26(32(4)5)10-11-28(27)38-24(3)9-7-8-16-37-29(22)20-33(6)19-25-12-14-31-15-13-25/h10-15,17,22-24,29,35H,7-9,16,18-21H2,1-6H3/t22-,23+,24+,29+/m1/s1	C30H46N4O4	526.712		chebi:24995		lincs	LSM-16234;	;formula	C30H46N4O4
chebi:41262				(5Z)-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione		(5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1,3-THIAZOLIDINE-2,4-DIONE	[H]N1C(=O)S\\C(C1=O)=C(\\[H])c1c([H])c([H])c2OC(F)(F)Oc2c1[H]	285.22455	SRLVNYDXMUGOFI-YWEYNIOJSA-N	C11H5F2NO4S	InChI=1S/C11H5F2NO4S/c12-11(13)17-6-2-1-5(3-7(6)18-11)4-8-9(15)14-10(16)19-8/h1-4H,(H,14,15,16)/b8-4-	(5Z)-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione				pdbechem	BYM;	;formula	C11H5F2NO4S
chebi:130915				(4-fluorophenyl)-[(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(3-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		474.568	CREOWEDUZDMJSE-IARZGTGTSA-N	COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F	C29H31FN2O3	InChI=1S/C29H31FN2O3/c1-35-25-6-4-5-23(17-25)20-7-9-21(10-8-20)28-26-18-31(15-2-3-16-32(26)27(28)19-33)29(34)22-11-13-24(30)14-12-22/h4-14,17,26-28,33H,2-3,15-16,18-19H2,1H3/t26-,27+,28-/m0/s1				lincs	LSM-42463;	;formula	C29H31FN2O3
chebi:60331				2-O-(6-phospho-alpha-D-mannosyl)-D-glycerate		2-(alpha-D-mannosyl-6-phosphate)-D-glycerate	345.17400	(2R)-3-hydroxy-2-[(6-O-phosphonato-alpha-D-mannopyranosyl)oxy]propanoate	InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7+,9+/m1/s1	OC[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O	2-O-(6-phospho-alpha-D-mannosyl)-D-glycerate	C9H14O12P	BOLXAGHGKNGVBE-MTXRGOKVSA-K		chebi:63551	chebi:35757		kegg	C16699;	;metacyc	CPD0-1063;	;formula	C9H14O12P
chebi:71990				alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	alpha-Neu5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc	N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-2Manalpha1-3Manbeta1-4GlcNAcbeta1-4GlcNAc	C53H88N4O39	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	InChI=1S/C53H88N4O39/c1-13(64)54-25-17(68)5-53(52(82)83,96-43(25)29(70)18(69)6-58)84-12-24-31(72)36(77)38(79)49(90-24)92-41-22(10-62)89-48(28(35(41)76)57-16(4)67)95-45-37(78)30(71)19(7-59)87-51(45)94-44-32(73)20(8-60)86-50(39(44)80)93-42-23(11-63)88-47(27(34(42)75)56-15(3)66)91-40-21(9-61)85-46(81)26(33(40)74)55-14(2)65/h17-51,58-63,68-81H,5-12H2,1-4H3,(H,54,64)(H,55,65)(H,56,66)(H,57,67)(H,82,83)/t17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32+,33+,34+,35+,36-,37-,38+,39-,40+,41+,42+,43+,44-,45-,46?,47-,48-,49-,50-,51+,53+/m0/s1	BBSFAMIOKYSQPX-JLTOMZBJSA-N	1405.26920				pmid	19443021;	;formula	C53H88N4O39
chebi:122116				2-[(4-bromophenyl)methylthio]-5-(3-pyridinyl)-1,3,4-oxadiazole		C1=CC(=CN=C1)C2=NN=C(O2)SCC3=CC=C(C=C3)Br	ALJZALDUCAILCZ-UHFFFAOYSA-N	C14H10BrN3OS	InChI=1S/C14H10BrN3OS/c15-12-5-3-10(4-6-12)9-20-14-18-17-13(19-14)11-2-1-7-16-8-11/h1-8H,9H2	348.219		chebi:35683		lincs	LSM-33559;	;formula	C14H10BrN3OS
chebi:76937				11-hydroxylauric acid		11-hydroxydodecanoic acid	C12H24O3	InChI=1S/C12H24O3/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)	CC(O)CCCCCCCCCC(O)=O	216.31720	KQGAHNAFXMVSGY-UHFFFAOYSA-N		chebi:78954	chebi:59554		cas	32459-66-8;	;reaxys	1937045;	;pmid	10327614	15555597	15205388	17400174	7103935;	;formula	C12H24O3;	;lipid_maps_instance	LMFA01050165
chebi:79667				17beta-Acetamidoandrost-4-en-3-one		SDLZQPJEYFVSOQ-PXQJOHHUSA-N	329.47630	CC(=O)N[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	C21H31NO2	InChI=1S/C21H31NO2/c1-13(23)22-19-7-6-17-16-5-4-14-12-15(24)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3,(H,22,23)/t16-,17-,18-,19-,20-,21-/m0/s1				cas	1865-62-9;	;kegg	C15149;	;formula	C21H31NO2
chebi:115153				N-[(4S,7S,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CC3	431.526	C23H33N3O5	InChI=1S/C23H33N3O5/c1-14-11-26(22(28)17-6-7-17)15(2)13-31-20-9-8-18(24-16(3)27)10-19(20)23(29)25(4)12-21(14)30-5/h8-10,14-15,17,21H,6-7,11-13H2,1-5H3,(H,24,27)/t14-,15-,21+/m0/s1	OTZAREIZRHIYQA-VFCRVFHLSA-N		chebi:24995		lincs	LSM-26614;	;formula	C23H33N3O5
chebi:29902				iodidodioxygen(.)		InChI=1S/IO2/c1-3-2	iodidodioxygen(.)	IOO	IOO(.)	158.90327	(IOO)(.)	LQLLAFPHJYQKKC-UHFFFAOYSA-N	[O]OI	iodidodioxygen(O--O)(.)	IO2	iodine superoxide	iodine peroxide				formula	IO2
chebi:130172				1-[[(3S,9S,10S)-16-(benzenesulfonamido)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C35H45FN4O7S	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-48(44,45)30-11-6-5-7-12-30)17-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)35(43)37-28-15-13-27(36)14-16-28/h5-7,11-18,20,24-26,33,38,41H,8-10,19,21-23H2,1-4H3,(H,37,43)/t24-,25-,26-,33+/m0/s1	684.820	NWAOHTRJRZZISF-DXCNDIKUSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F		chebi:24995		lincs	LSM-41722;	;formula	C35H45FN4O7S
chebi:114630				2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]thio]-N-(5-methyl-3-isoxazolyl)acetamide		C19H17N5O2S	CC1=CC2=C(C=C1)N=C(N2)C3=CN=C(C=C3)SCC(=O)NC4=NOC(=C4)C	InChI=1S/C19H17N5O2S/c1-11-3-5-14-15(7-11)22-19(21-14)13-4-6-18(20-9-13)27-10-17(25)23-16-8-12(2)26-24-16/h3-9H,10H2,1-2H3,(H,21,22)(H,23,24,25)	VJVIPZICOYQWJL-UHFFFAOYSA-N	379.437				lincs	LSM-26092;	;formula	C19H17N5O2S
chebi:127657				[(8R,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C26H39N3O2	CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CC4CCOCC4	InChI=1S/C26H39N3O2/c1-27(2)13-5-6-21-7-9-23(10-8-21)26-24-19-28(18-22-11-16-31-17-12-22)14-3-4-15-29(24)25(26)20-30/h7-10,22,24-26,30H,3-4,11-20H2,1-2H3/t24-,25+,26-/m0/s1	FFADYTJPCMLSOJ-NXCFDTQHSA-N	425.608				lincs	LSM-39214;	;formula	C26H39N3O2
chebi:58186				1-phosphonato-alpha-D-galacturonate(3-)		1-O-phosphonato-alpha-D-galactopyranuronate	1-phospho-alpha-D-galacturonate	271.09550	D-galacturonate 1-phosphate	1-phosphonato-alpha-D-galacturonate trianion	AIQDYKMWENWVQJ-DTEWXJGMSA-K	D-galacturonate 1-phosphate(3-)	C6H8O10P	O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)C([O-])=O)OP([O-])([O-])=O	1-phosphonato-alpha-D-galacturonate	InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3/t1-,2+,3+,4-,6+/m0/s1		chebi:63551	chebi:35757		formula	C6H8O10P
chebi:103942				5-[(4-methyl-1-piperidinyl)methyl]-3-phenyl-1,2,4-oxadiazole		257.331	C15H19N3O	CC1CCN(CC1)CC2=NC(=NO2)C3=CC=CC=C3	YUAKFILGFPHOCL-UHFFFAOYSA-N	InChI=1S/C15H19N3O/c1-12-7-9-18(10-8-12)11-14-16-15(17-19-14)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3				lincs	LSM-15295;	;formula	C15H19N3O
chebi:27704		chebi:43014	chebi:8960	chebi:22051		S-hexylglutathione		S-Hexyl-L-glutathione	C16H29N3O6S	391.48408	HXJDWCWJDCOHDG-RYUDHWBXSA-N	S-Hexyl-glutathione	Hexylglutathione	CCCCCCSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O	InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1	L-gamma-glutamyl-S-hexyl-L-cysteinylglycine				cas	24425-56-7;	;pdbechem	GTX;	;kegg	C02886;	;formula	C16H29N3O6S;	;pdb	1PN9;	;beilstein	5629635;	;drugbank	DB04132
chebi:3237				butein		(E)-2',3,4,4'-terahydroxychalcone	C15H12O5	Butein	3,4,2',4'-Tetrahydroxychalcone	InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+	2',3,4,4'-Tetrahydroxychalcone	Oc1ccc(C(=O)\\C=C\\c2ccc(O)c(O)c2)c(O)c1	(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one	AYMYWHCQALZEGT-ORCRQEGFSA-N	272.25280	(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one		chebi:23086		wikipedia	Butein;	;kegg	C08578;	;formula	C15H12O5;	;lipid_maps_instance	LMPK12120111;	;cas	487-52-5;	;pmid	20515942	21964506	21212525	21770460	22155143	22114764	22245810	20826149	20681544	19643530	20696233	22180353	21170936	22185775	21131551;	;knapsack	C00006941;	;reaxys	2056928
chebi:101530				(2R,3R,3aS,9bS)-N-(cyclohexylmethyl)-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide		C1CCC(CC1)CNC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CC=CC=C5F)[C@H]3N2)CO	C25H30FN3O3	InChI=1S/C25H30FN3O3/c26-20-9-5-4-8-16(20)17-10-11-21-22-18(13-29(21)25(17)32)19(14-30)23(28-22)24(31)27-12-15-6-2-1-3-7-15/h4-5,8-11,15,18-19,22-23,28,30H,1-3,6-7,12-14H2,(H,27,31)/t18-,19-,22+,23-/m1/s1	IZVHJOOQVCWXPA-PJIZGREPSA-N	439.523				lincs	LSM-12893;	;formula	C25H30FN3O3
chebi:5162				Fosfomycin tromethamine		Fosfomycin tromethamine	C4H11NO3.C3H7O4P				cas	78964-85-9;	;kegg	D00925;	;formula	C4H11NO3.C3H7O4P
chebi:104548				N-[(4S,7S,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		459.622	YEIJZPFIQUPCSE-MHPIHPPYSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3	C26H41N3O4	InChI=1S/C26H41N3O4/c1-18-14-29(15-21-9-7-6-8-10-21)19(2)17-33-24-12-11-22(27-20(3)30)13-23(24)26(31)28(4)16-25(18)32-5/h11-13,18-19,21,25H,6-10,14-17H2,1-5H3,(H,27,30)/t18-,19-,25-/m0/s1		chebi:24995		lincs	LSM-15912;	;formula	C26H41N3O4
chebi:107193				4-[(2-ethyl-1-oxobutyl)amino]benzoic acid ethyl ester		InChI=1S/C15H21NO3/c1-4-11(5-2)14(17)16-13-9-7-12(8-10-13)15(18)19-6-3/h7-11H,4-6H2,1-3H3,(H,16,17)	263.333	CCC(CC)C(=O)NC1=CC=C(C=C1)C(=O)OCC	JHXUNUIAXSKPEP-UHFFFAOYSA-N	C15H21NO3		chebi:48470		lincs	LSM-18547;	;formula	C15H21NO3
chebi:101409				LSM-12772		C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC	C25H35N3O6	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21+,22+,23-/m1/s1	YDHXSWOLXDIZHC-CIGBUEHFSA-N	473.563		chebi:24995		lincs	LSM-12772;	;formula	C25H35N3O6
chebi:57919				4-CDP-2-C-methyl-D-erythritol 2-phosphate(4-)		InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/p-4/t7-,8-,10-,11-,12-,14+/m1/s1	5'-O-[{[{[(2R,3S)-2,4-dihydroxy-3-methyl-3-(phosphinatooxy)butyl]oxy}(hydroxy)phosphinato]oxy}(hydroxy)phosphoryl]cytidine	597.25570	4-CDP-2-C-methyl-D-erythritol 2-phosphate	C14H22N3O17P3	4-CDP-2-C-methyl-D-erythritol 2-phosphate tetraanion	C[C@@](CO)(OP([O-])([O-])=O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O	HTJXTKBIUVFUAR-XHIBXCGHSA-J				formula	C14H22N3O17P3
chebi:104715				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		C31H45N3O5	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,35H,10-12,17,19-21H2,1-6H3/t22-,23-,24-,29+/m0/s1	539.707	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	IMDGVULVCKQBDZ-HGPRPZRGSA-N		chebi:24995		lincs	LSM-16078;	;formula	C31H45N3O5
chebi:85622				Glu-Val-Thr-Leu-Tyr peptide fragment		CC(C)C[C@H](NC(=O)[C@@H](NC(=C)C(NC(=O)C(CCC(O)=O)N*)C(C)C)C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(*)=O	603.708	C30H45N5O8				pmid	18371220;	;formula	C30H45N5O8
chebi:104736				4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		ZWQRBFIYGZIGKO-YGWSKSRPSA-N	573.689	C29H46F3N3O5	InChI=1S/C29H46F3N3O5/c1-6-14-34(5)18-26-20(2)17-35(21(3)19-36)28(38)24-16-23(33-27(37)12-13-29(30,31)32)10-11-25(24)40-22(4)9-7-8-15-39-26/h10-11,16,20-22,26,36H,6-9,12-15,17-19H2,1-5H3,(H,33,37)/t20-,21-,22-,26-/m0/s1	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H](CCCCO1)C)[C@@H](C)CO)C		chebi:24995		lincs	LSM-16099;	;formula	C29H46F3N3O5
chebi:65426				ardisianoside B		[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC[C@@]6(CCC(C)(C)C[C@@]46[H])[C@H](O)C[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2(C)C	1371.50780	(3beta,16alpha)-16-hydroxy-13,28-epoxyoleanan-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->2)]-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside	3beta-O-beta-D-Glcp-(1->2)-{beta-D-Xylp-(1->2)-[beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)]-beta-D-Glcp-(1->4)}-alpha-L-Arap-13beta,28-epoxy-16alpha-hydroxyoleanane	OCSVOVNGBJMZTD-JKDSUZQNSA-N	C64H106O31	InChI=1S/C64H106O31/c1-58(2)14-15-63-24-85-64(33(63)16-58)13-9-32-60(5)11-10-35(59(3,4)31(60)8-12-61(32,6)62(64,7)17-34(63)70)91-56-50(94-54-46(81)43(78)38(73)27(19-66)87-54)41(76)30(23-84-56)90-57-51(95-52-44(79)36(71)25(69)22-83-52)49(40(75)29(21-68)89-57)93-55-47(82)48(39(74)28(20-67)88-55)92-53-45(80)42(77)37(72)26(18-65)86-53/h25-57,65-82H,8-24H2,1-7H3/t25-,26-,27-,28-,29-,30+,31+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,43+,44-,45-,46-,47-,48+,49+,50-,51-,52+,53+,54+,55+,56+,57+,60+,61-,62+,63-,64+/m1/s1	3beta-O-beta-D-glucopyranosyl-(1->2)-{beta-D-xylopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)}-alpha-L-arabinopyranosyl-13beta,28-epoxy-16alpha-hydroxyoleanane		chebi:35681	chebi:37407		pmid	17243725;	;formula	C64H106O31;	;reaxys	11058762
chebi:1394				3,5-Di-O-galloyl-4-O-digalloylquinic acid		IECIGJUPCKCYMX-ZVLUUUFJSA-N	C35H28O22	InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)43)30(47)54-22-8-14(7-21(42)28(22)46)33(50)57-29-23(55-31(48)12-3-17(38)26(44)18(39)4-12)9-35(53,34(51)52)10-24(29)56-32(49)13-5-19(40)27(45)20(41)6-13/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/t23-,24-,29-,35+/m1/s1	3,5-Di-O-galloyl-4-O-digalloylquinic acid	OC(=O)[C@@]1(O)C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](C1)OC(=O)c1cc(O)c(O)c(O)c1	800.585				cas	123134-19-0;	;kegg	C10220;	;knapsack	C00002916;	;formula	C35H28O22
chebi:119354				LSM-30803		KIMVBWBBLXVDQH-UETOGOEVSA-N	C33H37FN4O4	InChI=1S/C33H37FN4O4/c1-21-17-38(22(2)19-39)32(40)31-30(27-14-7-8-15-28(27)37(31)4)26-13-6-5-10-23(26)20-42-29(21)18-36(3)33(41)35-25-12-9-11-24(34)16-25/h5-16,21-22,29,39H,17-20H2,1-4H3,(H,35,41)/t21-,22+,29-/m1/s1	572.671	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)F)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-30803;	;formula	C33H37FN4O4
chebi:112583				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester		UOJDQXZVAPFQKD-ZHALLVOQSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OCC(C)C)N=N2)[C@H](C)CO	C21H37N5O5	439.550	InChI=1S/C21H37N5O5/c1-15(2)13-31-21(29)24(5)11-19-16(3)9-26(17(4)12-27)20(28)7-6-8-25-10-18(14-30-19)22-23-25/h10,15-17,19,27H,6-9,11-14H2,1-5H3/t16-,17-,19-/m1/s1		chebi:24995		lincs	LSM-23993;	;formula	C21H37N5O5
chebi:75529		chebi:34075		1-lauroyl-sn-glycerol		[(2S)-2,3-bis(oxidanyl)propyl] dodecanoate	C15H30O4	274.39630	MG (12:0/0:0/0:0)	(2S)-2,3-dihydroxypropyl laurate	(2S)-2,3-dihydroxypropyl dodecanoate	1-dodecanoyl-sn-glycerol	ARIWANIATODDMH-AWEZNQCLSA-N	CCCCCCCCCCCC(=O)OC[C@@H](O)CO	InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3/t14-/m0/s1		chebi:64683	chebi:75539		kegg	C13854;	;formula	274.39630	C15H30O4;	;lipid_maps_instance	LMGL01010008
chebi:59642				bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether		CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCC(O)CCl)cc1	3-(4-{2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl}phenoxy)propane-1,2-diol	C21H27ClO5	HDTYUHNZRYZEEB-UHFFFAOYSA-N	EPI-001	InChI=1S/C21H27ClO5/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,23-25H,11-14H2,1-2H3	394.88900		chebi:46786		beilstein	11927168;	;pmid	20541699;	;formula	C21H27ClO5
chebi:27810		chebi:26532	chebi:45349	chebi:8812		resorcinol		benzene-1,3-diol	m-Hydroquinone	C6H6O2	1,3-Benzenediol	m-hydroxyphenol	Resorcin	InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H	Oc1cccc(O)c1	1,3-Dihydroxybenzene	Resorcinol	RESORCINOL	Resorzin	110.11064	resorcinol	1,3-Dihydroxybenzol	GHMLBKRAJCXXBS-UHFFFAOYSA-N		chebi:17701		wikipedia	Resorcinol;	;um-bbd_compid	c0265;	;pdbechem	RCO;	;kegg	D00133	C01751;	;formula	C6H6O2;	;cas	108-46-3;	;metacyc	CPD-623;	;knapsack	C00002671;	;pmid	23352755	24269627	11792395	3263257;	;beilstein	906905;	;hmdb	HMDB32037;	;gmelin	26734;	;reaxys	906905
chebi:95757				(2R)-2-[(4S,5R)-8-(1-cyclopentenyl)-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C26H35N3O4S	InChI=1S/C26H35N3O4S/c1-19-15-29(20(2)18-30)34(31,32)26-12-11-22(21-8-4-5-9-21)14-24(26)33-25(19)17-28(3)16-23-10-6-7-13-27-23/h6-8,10-14,19-20,25,30H,4-5,9,15-18H2,1-3H3/t19-,20+,25-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO	485.641	UEIRNIQKIBOUIF-DFIYOIEZSA-N				lincs	LSM-7136;	;formula	C26H35N3O4S
chebi:77314				beta-D-Galp-(1->4)-beta-D-GlcpNac-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNac-(1->2)-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo		2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	InChI=1S/C56H94N2O45/c1-12(67)57-23-28(76)25(73)18(7-62)89-48(23)101-46-32(80)31(79)38(15(70)4-59)94-54(46)100-45-37(85)53(95-39-14(69)3-56(88,55(86)87)103-41(39)17(72)6-61)96-40(16(71)5-60)47(45)102-51-35(83)33(81)43(22(11-66)93-51)98-52-36(84)44(27(75)20(9-64)91-52)99-49-24(58-13(2)68)29(77)42(21(10-65)92-49)97-50-34(82)30(78)26(74)19(8-63)90-50/h14-54,59-66,69-85,88H,3-11H2,1-2H3,(H,57,67)(H,58,68)(H,86,87)/t14-,15+,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44+,45-,46+,47-,48-,49+,50+,51+,52+,53+,54-,56?/m1/s1	N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl--beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->4)]-L-glycero-alpha-D-manno-heptosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulosonic acid	beta-D-Gal-(1->4)-beta-D-GlcNac-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->4)-[alpha-D-GlcNac-(1->2)-L-alpha-D-Hep-(1->3)]-L-alpha-D-Hep-(1->5)-Kdo	C56H94N2O45	1515.33200	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->5)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-L-erythro-hex-2-ulopyranosonic acid	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)CC(O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO	ONIWFZPCFJXNLC-IUFBKEAUSA-N				pmid	24013955;	;formula	C56H94N2O45
chebi:59419				P. mirabilis O23 O-deacetylated O-specific polysaccharide		Proteus mirabilis O23 O-deacetylated O-specific polysaccharide	[(->4)-alpha-D-GalA-(1->3)-beta-D-GlcNAc-(1->2)-beta-D-GalA-(1->3)-alpha-D-GalNAc-(1->)]n	C28H42N2O22	[(->4)-alpha-D-GalpA-(1->3)-beta-D-GlcpNAc-(1->2)-beta-D-GalpA-(1->3)-alpha-D-GalpNAc-(1->)]n	758.63330	P. mirabilis O23 O-deacetylated O-PS repeating unit				pmid	9525774;	;formula	C28H42N2O22
chebi:82624				trehalose 6,6'-dimycolate		cord factor	CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	C130H250O15	InChI=1S/C130H250O15/c1-5-9-13-17-21-25-29-33-37-41-43-45-47-49-51-53-57-61-65-69-81-89-97-105-117(131)115(103-95-87-79-73-71-77-85-93-101-113-107-111(113)99-91-83-75-67-63-59-55-39-35-31-27-23-19-15-11-7-3)127(139)141-109-119-121(133)123(135)125(137)129(143-119)145-130-126(138)124(136)122(134)120(144-130)110-142-128(140)116(118(132)106-98-90-82-70-66-62-58-54-52-50-48-46-44-42-38-34-30-26-22-18-14-10-6-2)104-96-88-80-74-72-78-86-94-102-114-108-112(114)100-92-84-76-68-64-60-56-40-36-32-28-24-20-16-12-8-4/h111-126,129-138H,5-110H2,1-4H3/t111?,112?,113?,114?,115?,116?,117?,118?,119-,120-,121-,122-,123+,124+,125-,126-,129-,130-/m1/s1	6-O-{3-hydroxy-2-[10-(2-octadecylcyclopropyl)decyl]octacosanoyl}-alpha-D-glucopyranosyl 6-O-{3-hydroxy-2-[10-(2-octadecylcyclopropyl)decyl]octacosanoyl}-alpha-D-glucopyranoside	trehalose dimycolate	mycobacterial trehalose dimycolate	2053.36700	AC1L9PSR	XETCRXVKJHBPMK-MJSODCSWSA-N	alpha,alpha'-trehalose 6,6'-dimycolate		chebi:27083		wikipedia	Cord_factor;	;pmid	22921586	2804469	23630357	25156364	24533147	23355839	23258441	25028392	24528862	23264051	22496642	23643889;	;formula	C130H250O15
chebi:95244				(1R)-1-[(2S,3S)-3-[2-[(2S,3S)-3-[(1R)-1-hydroxyethyl]-2-oxiranyl]ethenyl]-2-oxiranyl]-2-propen-1-ol		C[C@H]([C@H]1[C@@H](O1)C=C[C@H]2[C@@H](O2)[C@@H](C=C)O)O	DLVJMFOLJOOWFS-VCACHIOZSA-N	InChI=1S/C11H16O4/c1-3-7(13)11-9(15-11)5-4-8-10(14-8)6(2)12/h3-13H,1H2,2H3/t6-,7-,8+,9+,10+,11+/m1/s1	C11H16O4	212.243		chebi:35681		lincs	LSM-6564;	;formula	C11H16O4
chebi:102147				2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide		XLYDKAUYLYXOHP-CEXWTWQISA-N	InChI=1S/C21H23N3O4/c25-14-19-18(24-20(26)11-15-5-4-10-22-13-15)9-8-17(28-19)12-21(27)23-16-6-2-1-3-7-16/h1-10,13,17-19,25H,11-12,14H2,(H,23,27)(H,24,26)/t17-,18+,19-/m1/s1	C1=CC=C(C=C1)NC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)CC3=CN=CC=C3	C21H23N3O4	381.426		chebi:13248		lincs	LSM-13506;	;formula	C21H23N3O4
chebi:83952				(2E,6E,10E)-geranylgeranate		CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C([O-])=O	C20H31O2	(2E,6E,10E)-geranylgeranate	SZNLKILVMCHHSD-OZFNKYQOSA-M	(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate	303.45950	InChI=1S/C20H32O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h9,11,13,15H,6-8,10,12,14H2,1-5H3,(H,21,22)/p-1/b17-11+,18-13+,19-15+		chebi:76567	chebi:67013		pmid	19933331;	;formula	C20H31O2
chebi:34945				RU-0211		CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@H]2CCCCCCC(O)=O)O1	InChI=1S/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/t14-,15+,17+,20+/m0/s1	390.463	WGFOBBZOWHGYQH-DKYLXPRQSA-N	RU-0211	Lubiprostone	C20H32F2O5		chebi:26347		cas	136790-76-6;	;kegg	D04790	C13707;	;formula	C20H32F2O5
chebi:34909				pentosan sulfate		(C5H8O10S2)n	Pentosan sulfate		chebi:37944		kegg	C13726;	;formula	(C5H8O10S2)n
chebi:86187				1-[(9Z)-octadecenoyl]-2-[(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl]-sn-glycero-3-phosphocholine		PC(18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))	InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-22,24-25,27,31,33,44H,6-7,9,11-13,15,17-19,23,26,28-30,32,34-43H2,1-5H3/b10-8-,16-14-,22-20-,24-21-,27-25-,33-31-/t44-/m1/s1	C46H80NO8P	Phosphatidylcholine(18:1n9/20:5n3)	806.10310	PAQLDAUPMINLDS-UTNJSSBTSA-N	GPCho(18:1n9/20:5n3)	PC(18:1n9/20:5n3)	1-Oleoyl-2-eicosapentaenoyl-sn-glycero-3-phosphocholine	GPCho(18:1w9/20:5w3)	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	(2R)-2-{[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy}-3-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	Phosphatidylcholine(18:1w9/20:5w3)	PC(18:1w9/20:5w3)		chebi:64519		hmdb	HMDB08116;	;formula	C46H80NO8P;	;lipid_maps_instance	LMGP01010907
chebi:130991				(6R,7R,8S)-4-(2-cyclopropyl-1-oxoethyl)-7-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C26H25FN2O3	C1CC1CC(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F	InChI=1S/C26H25FN2O3/c27-21-3-1-2-18(12-21)5-4-17-8-10-20(11-9-17)26-22-14-28(24(31)13-19-6-7-19)15-25(32)29(22)23(26)16-30/h1-3,8-12,19,22-23,26,30H,6-7,13-16H2/t22-,23+,26+/m0/s1	432.488	KVYFFHXHDYUNDP-PPJWLVRDSA-N				lincs	LSM-42539;	;formula	C26H25FN2O3
chebi:95700				N-[[(4R,5S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide		C28H35N3O6S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)C(=O)C4=CN=CC=C4)[C@@H](C)CO	InChI=1S/C28H35N3O6S/c1-20-17-31(21(2)19-32)38(35,36)26-9-8-22(10-13-28(34)11-4-5-12-28)15-24(26)37-25(20)18-30(3)27(33)23-7-6-14-29-16-23/h6-9,14-16,20-21,25,32,34H,4-5,11-12,17-19H2,1-3H3/t20-,21+,25-/m1/s1	WKIFXSCDZKRENS-TYBLODHISA-N	541.661		chebi:25529		lincs	LSM-7079;	;formula	C28H35N3O6S
chebi:131292				1-(2-methoxyethyl)-2-[(4-methoxyphenoxy)methyl]benzimidazole		C18H20N2O3	COCCN1C2=CC=CC=C2N=C1COC3=CC=C(C=C3)OC	InChI=1S/C18H20N2O3/c1-21-12-11-20-17-6-4-3-5-16(17)19-18(20)13-23-15-9-7-14(22-2)8-10-15/h3-10H,11-13H2,1-2H3	312.364	RYQVREBOIVNRLW-UHFFFAOYSA-N				lincs	LSM-28495;	;formula	C18H20N2O3
chebi:83872				N-lignoceroyl-D-galactosylsphingosine		812.25390	N-lignoceroyl-D-galactosylsphing-4-enine	D-galactosyl-N-tetracosanoylsphing-4-enine	D-galactosyl-N-lignoceroylsphingosine	N-[(2S,3R,4E)-1-(D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]tetracosanamide	InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,41-43,45-48,50-51,53-55H,3-34,36,38-40H2,1-2H3,(H,49,52)/b37-35+/t41-,42+,43+,45-,46-,47+,48?/m0/s1	N-tetracosanoyl-D-galactosylsphingosine	N-tetracosanoyl-D-galactosylsphing-4-enine	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	POQRWMRXUOPCLD-GBQZZWNBSA-N	C24 galactosylceramide	C48H93NO8	D-galactosyl-N-lignoceroylsphing-4-enine	N-(tetracosanoyl)-D-galactosyl-sphing-4-enine	D-galactosyl-N-tetracosanoylsphingosine		chebi:83866		formula	C48H93NO8
chebi:23057				cathasterone		JSVPGVHCEQDJCZ-VGEHDTSWSA-N	6-oxo-campestan-3beta,22R-diol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)C[C@@H](C)C(C)C	C28H48O3	432.67892	InChI=1S/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,27-,28-/m1/s1	(22S)-3beta,22-dihydroxy-5alpha-campestan-6-one		chebi:36883	chebi:36836		beilstein	7416517;	;kegg	C15790;	;knapsack	C00007275;	;formula	C28H48O3;	;lipid_maps_instance	LMST01030132
chebi:17364		chebi:4108	chebi:20920		D-aspartic acid		(R)-2-aminobutanedioic acid	N[C@H](CC(O)=O)C(O)=O	(R)-2-aminosuccinic acid	CKLJMWTZIZZHCS-UWTATZPHSA-N	D-Aspartic acid	(2R)-2-aminobutanedioic acid	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1	DAS	D-Asparaginsaeure	aspartic acid D-form	133.10270	D-aspartic acid	C4H7NO4		chebi:16733	chebi:22660		beilstein	1723529;	;pdbechem	DAS;	;kegg	C00402;	;hmdb	HMDB06483;	;gmelin	602084;	;formula	C4H7NO4;	;cas	1783-96-6;	;drugbank	DB02655;	;reaxys	1723529;	;metacyc	CPD-302;	;pmid	17407322	19860889	11419736	17118457	18318836
chebi:43513				2-(beta-D-glucosyl)benzimidazole		InChI=1S/C13H16N2O5/c16-5-8-9(17)10(18)11(19)12(20-8)13-14-6-3-1-2-4-7(6)15-13/h1-4,8-12,16-19H,5H2,(H,14,15)/t8-,9-,10+,11-,12-/m1/s1	C13H16N2O5	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1nc2ccccc2[nH]1	XEMMGXXVANKOFH-RMPHRYRLSA-N	(1S)-1,5-anhydro-1-(1H-benzimidazol-2-yl)-D-glucitol	280.27662				formula	C13H16N2O5
chebi:120393				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]-4-pyridinecarboxamide		COCC1=CN(N=N1)CC[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=CC=NC=C3	FBXATGIHHFZDOF-BRWVUGGUSA-N	InChI=1S/C18H25N5O4/c1-26-12-14-10-23(22-21-14)9-6-15-2-3-16(17(11-24)27-15)20-18(25)13-4-7-19-8-5-13/h4-5,7-8,10,15-17,24H,2-3,6,9,11-12H2,1H3,(H,20,25)/t15-,16-,17-/m1/s1	C18H25N5O4	375.423				lincs	LSM-31836;	;formula	C18H25N5O4
chebi:87328				benzocyclobutene		InChI=1S/C8H8/c1-2-4-8-6-5-7(8)3-1/h1-4H,5-6H2	bicyclo[4.2.0]octa-1,3,5-triene	104.14910	C1Cc2ccccc12	C8H8	UMIVXZPTRXBADB-UHFFFAOYSA-N				cas	694-87-1;	;wikipedia	Benzocyclobutene;	;reaxys	1902530;	;formula	C8H8
chebi:123019				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCCC5=CC=CC=C5	InChI=1S/C27H32N2O5/c30-16-24-27-22(14-20(33-24)15-25(31)28-11-10-17-4-2-1-3-5-17)21-13-19(8-9-23(21)34-27)29-26(32)12-18-6-7-18/h1-5,8-9,13,18,20,22,24,27,30H,6-7,10-12,14-16H2,(H,28,31)(H,29,32)/t20-,22-,24-,27+/m0/s1	464.554	YWCZLJIWAJYPHK-MWLAQPAQSA-N	C27H32N2O5				lincs	LSM-34462;	;formula	C27H32N2O5
chebi:7465				naltrexone		Naltrexone	Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC1CC1	341.40096	N-Cyclopropylmethyl-14-hydroxydihydromorphinone	naltrexone	17-(Cyclopropylmethyl)-4,5alpha-epoxy-3,14-dihydroxymorphinan-6-one	17-(Cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-one	C20H23NO4	DQCKKXVULJGBQN-XFWGSAIBSA-N	3,14-dihydroxy-17-(cyclopropylmethyl)-4,5alpha-epoxymorphinan-6-one	InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1	N-Cyclopropylmethylnoroxymorphone				wikipedia	Naltrexone;	;beilstein	3596648;	;lincs	LSM-3962;	;kegg	D05113	C07253;	;hmdb	HMDB14842;	;formula	C20H23NO4;	;patent	US3332950;	;cas	16590-41-3;	;drugbank	DB00704;	;pmid	17023477	24659754	24107112;	;reaxys	3596648
chebi:116549				4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid (3-methylcyclohexyl) ester		InChI=1S/C20H26N2O5/c1-11-5-4-6-14(9-11)27-19(24)17-12(2)21-20(25)22-18(17)13-7-8-15(23)16(10-13)26-3/h7-8,10-11,14,18,23H,4-6,9H2,1-3H3,(H2,21,22,25)	WQANRCGOBKNGNW-UHFFFAOYSA-N	C20H26N2O5	374.432	CC1CCCC(C1)OC(=O)C2=C(NC(=O)NC2C3=CC(=C(C=C3)O)OC)C		chebi:51683		lincs	LSM-28004;	;formula	C20H26N2O5
chebi:78792				1-(1Z-alkenyl)-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)		1-O-(1Z-alkenyl)-2-acyl-sn-glycero-3-phospho-1D-myo-inositol	C12H18O12PR2	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](CO\\C=C/[*])OC([*])=O)[C@H](O)[C@@H]1O		chebi:65218		formula	C12H18O12PR2
chebi:87517				4,5-dimethyl-1-hexene		112.21260	CC(C)C(C)CC=C	InChI=1S/C8H16/c1-5-6-8(4)7(2)3/h5,7-8H,1,6H2,2-4H3	C8H16	4,5-dimethylhex-1-ene	UFWIBUBEFUNVNI-UHFFFAOYSA-N		chebi:32878		cas	16106-59-5;	;reaxys	1697263;	;formula	C8H16
chebi:47537		chebi:21300	chebi:47536		L-glucaric acid		L-glucaric acid	DSLZVSRJTYRBFB-AJSXGEPRSA-N	O[C@H]([C@@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O	InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m1/s1	L-GLUCARIC ACID	(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid	C6H10O8	210.13880		chebi:17301		beilstein	1728120;	;pdbechem	LGT;	;reaxys	1728120;	;formula	210.13880	C6H10O8
chebi:17486		chebi:21331	chebi:6247	chebi:44734	chebi:13124		(S)-atropine		tropine, (-)-tropate	[3(S)-endo]-alpha-(hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester	CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1	L-Hyoscyamine	RKUNBYITZUJHSG-FXUDXRNXSA-N	289.36946	l-hyoscyamine	tropan-3alpha-yl (2S)-3-hydroxy-2-phenylpropanoate	(-)-hyoscyamine	Daturine	L-Tropine tropate	C17H23NO3	(S)-(-)-hyoscyamine	(-)-atropine	Duboisine	InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1	hyoscyamine	(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate		chebi:78734		cas	101-31-5;	;pdbechem	OIN;	;kegg	C02046	D00147;	;formula	C17H23NO3;	;beilstein	91259;	;drugbank	DB00424;	;reaxys	91259;	;knapsack	C00002293
chebi:79757				1-methylestra-1,3,5(10),6-tetraene-3,17beta-diol		WCHXTGUTQVBYIP-QSUVVDIXSA-N	Cc1cc(O)cc2C=C[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3c12	284.39270	C19H24O2	1-methylestra-1,3,5(10),6-tetraene-3,17beta-diol	InChI=1S/C19H24O2/c1-11-9-13(20)10-12-3-4-14-15(18(11)12)7-8-19(2)16(14)5-6-17(19)21/h3-4,9-10,14-17,20-21H,5-8H2,1-2H3/t14-,15+,16+,17+,19+/m1/s1				kegg	C15255;	;formula	C19H24O2
chebi:106270				N-[[(2R,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		C22H32BrN3O4	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3CCCCC3)Br)[C@H](C)CO	InChI=1S/C22H32BrN3O4/c1-14-11-26(15(2)13-27)22(29)18-9-17(23)10-24-20(18)30-19(14)12-25(3)21(28)16-7-5-4-6-8-16/h9-10,14-16,19,27H,4-8,11-13H2,1-3H3/t14-,15-,19+/m1/s1	482.412	WYZAJQOJJPDCBL-CLCXKQKWSA-N		chebi:35618		lincs	LSM-17631;	;formula	C22H32BrN3O4
chebi:31483				diflorasone diacetate		(6alpha,11beta,16beta)-6,9-difluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl diacetate	494.52490	6alpha,9-difluoro-11beta-hydroxy-16beta-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl diacetate	C26H32F2O7	InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3/t13-,17-,18-,20-,21-,23-,24-,25-,26-/m0/s1	BOBLHFUVNSFZPJ-JOYXJVLSSA-N	6alpha,9-difluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17,21-diacetate	[H][C@@]12C[C@H](C)[C@](OC(C)=O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C	diflorasone 17,21-diacetate	diflorasone di(acetate)		chebi:36885	chebi:77166	chebi:47622		beilstein	8175887;	;kegg	D01327;	;formula	C26H32F2O7;	;drugbank	DB00223;	;cas	33564-31-7;	;patent	DE2308731	US3980778
chebi:94650				(6R,7S)-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-7-[[1-oxo-2-(1-tetrazolyl)ethyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12+/m0/s1	MLYYVTUWGNIJIB-JOYOIKCWSA-N	CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O	C14H14N8O4S3	454.511		chebi:23066		lincs	LSM-5632;	;formula	C14H14N8O4S3
chebi:117443				2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		430.925	MOQWXNTXFGVTQQ-GUBFDYSESA-N	C23H27ClN2O4	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl	InChI=1S/C23H27ClN2O4/c1-26(2)16-7-8-20-18(9-16)19-10-17(29-21(13-27)23(19)30-20)11-22(28)25-12-14-3-5-15(24)6-4-14/h3-9,17,19,21,23,27H,10-13H2,1-2H3,(H,25,28)/t17-,19+,21-,23-/m1/s1				lincs	LSM-28892;	;formula	C23H27ClN2O4
chebi:92229				5-(4-chlorophenyl)-4-methyl-3-[1-(2-phenylethyl)-4-piperidinyl]isoxazole		380.911	C23H25ClN2O	QDMAKDIDFJTXEL-UHFFFAOYSA-N	InChI=1S/C23H25ClN2O/c1-17-22(25-27-23(17)20-7-9-21(24)10-8-20)19-12-15-26(16-13-19)14-11-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3	CC1=C(ON=C1C2CCN(CC2)CCC3=CC=CC=C3)C4=CC=C(C=C4)Cl		chebi:32877		lincs	LSM-2276;	;formula	C23H25ClN2O
chebi:119647				3-(3-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		CCCC#CC1=CC2=C(N=C1)O[C@@H]([C@@H](CN(C2=O)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC(=CC=C3)F	C27H33FN4O4	496.575	QSIOMQGNLKPVMQ-YDIMBITNSA-N	InChI=1S/C27H33FN4O4/c1-5-6-7-9-20-12-23-25(29-14-20)36-24(18(2)15-32(26(23)34)19(3)17-33)16-31(4)27(35)30-22-11-8-10-21(28)13-22/h8,10-14,18-19,24,33H,5-6,15-17H2,1-4H3,(H,30,35)/t18-,19+,24-/m1/s1				lincs	LSM-31093;	;formula	C27H33FN4O4
chebi:33704		chebi:10208	chebi:13779	chebi:2642	chebi:22442		alpha-amino acid		alpha-amino carboxylic acids	C2H4NO2R	NC([*])C(O)=O	alpha-amino acids	Amino acids	74.05870	alpha-amino acid	Amino acid		chebi:33709		kegg	C05167	C00045;	;formula	C2H4NO2R
chebi:125391				2-amino-3-(2-amino-4-hydroxyphenyl)propanoic acid		C9H12N2O3	PQUSMXUQSMSWNN-UHFFFAOYSA-N	InChI=1S/C9H12N2O3/c10-7-4-6(12)2-1-5(7)3-8(11)9(13)14/h1-2,4,8,12H,3,10-11H2,(H,13,14)	196.204	C1=CC(=C(C=C1O)N)CC(C(=O)O)N				lincs	LSM-36876;	;formula	C9H12N2O3
chebi:106411				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		LLKOVVHLWKWLBT-QMTMVMCOSA-N	InChI=1S/C21H33N3O6S/c1-7-20(25)24-11-14(2)19(29-5)12-23(4)21(26)17-10-16(22-31(6,27)28)8-9-18(17)30-13-15(24)3/h8-10,14-15,19,22H,7,11-13H2,1-6H3/t14-,15+,19+/m0/s1	CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C	C21H33N3O6S	455.570		chebi:24995		lincs	LSM-17770;	;formula	C21H33N3O6S
chebi:78939				octatriacontapentaenoic acid		octatriacontapentaenoic acids		chebi:26208	chebi:59202	chebi:27283		
chebi:50672				N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine		C16H28N2O11	InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15+,16+/m1/s1	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-alpha-D-glucopyranose	424.40040	CDOJPCSDOXYJJF-JSCVLIECSA-N		chebi:28681		beilstein	1443243;	;formula	C16H28N2O11
chebi:95130				17-[(4-ethoxycarbonyloxy-3,5-dimethoxyphenyl)-oxomethoxy]-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester		ZCDNRPPFBQDQHR-UHFFFAOYSA-N	CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)OC2CC3CN4CCC5=C(C4CC3C(C2OC)C(=O)OC)NC6=C5C=CC(=C6)OC)OC	666.716	C35H42N2O11	InChI=1S/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3				lincs	LSM-6398;	;formula	C35H42N2O11
chebi:107093				1-[(4-chlorophenyl)-oxomethyl]-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylic acid methyl ester		C18H15ClN2O4	COC(=O)C1=NN(C(C1)(C2=CC=CC=C2)O)C(=O)C3=CC=C(C=C3)Cl	CNQJGOUWPQEPPO-UHFFFAOYSA-N	InChI=1S/C18H15ClN2O4/c1-25-17(23)15-11-18(24,13-5-3-2-4-6-13)21(20-15)16(22)12-7-9-14(19)10-8-12/h2-10,24H,11H2,1H3	358.776				lincs	LSM-18447;	;formula	C18H15ClN2O4
chebi:72166				phosphatidylserine O-28:4(1-)		PS O-28:4	656.8073	phosphatidylserine(O-28:4)	C34H59NO9P	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	PS(O-28:4)		chebi:68490		formula	C34H59NO9P
chebi:46835				dipicolinate(1-)		OC(=O)c1cccc(n1)C([O-])=O	WJJMNDUMQPNECX-UHFFFAOYSA-M	InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1	C7H4NO4	166.11150	6-carboxypyridine-2-carboxylate	hydrogen pyridine-2,6-dicarboxylate		chebi:46827		gmelin	328958;	;formula	C7H4NO4
chebi:48263				chromium dioxide		chromium(4+) oxide	O=[Cr]=O	chromium(IV) oxide	CrO2	chromium dioxide	83.99490	Chromdioxid	InChI=1S/Cr.2O	Chrom(IV)-oxid	AYTAKQFHWFYBMA-UHFFFAOYSA-N				cas	12018-01-8;	;gmelin	18391;	;formula	CrO2
chebi:90696				thromboxane B2(1-)		369.473	C20H33O6	C1[C@@H]([C@@H]([C@H](OC1O)/C=C/[C@H](CCCCC)O)C/C=C\\CCCC(=O)[O-])O	XNRNNGPBEPRNAR-JQBLCGNGSA-M	InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/p-1/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1	(5Z,13E,15S)-9alpha,11,15-trihydroxythromboxa-5,13-dien-1-oate		chebi:62945		pmid	21068195;	;formula	C20H33O6
chebi:15705		chebi:6175	chebi:21224	chebi:13243	chebi:13072	chebi:13797		L-alpha-amino acid		L-Amino acid	L-2-Amino acid	N[C@@H]([*])C(O)=O	C2H4NO2R	L-alpha-amino acid	L-alpha-amino acids	74.05870		chebi:33704		kegg	C00151;	;formula	C2H4NO2R
chebi:70673				threo-carolignan E		CXFBVHGWTGTGBR-QYQWMRSMSA-N	COc1cc(\\C=C\\C(=O)OCCCc2ccc(O[C@@H](COC(=O)\\C=C\\c3ccc(O)c(OC)c3)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O	730.75370	InChI=1S/C40H42O13/c1-47-33-20-26(7-13-29(33)41)10-17-38(44)51-19-5-6-25-9-16-32(36(22-25)50-4)53-37(40(46)28-12-15-31(43)35(23-28)49-3)24-52-39(45)18-11-27-8-14-30(42)34(21-27)48-2/h7-18,20-23,37,40-43,46H,5-6,19,24H2,1-4H3/b17-10+,18-11+/t37-,40-/m0/s1	C40H42O13				formula	C40H42O13
chebi:117795				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C30H44N4O5	BRKIAEBRDYHMFE-HIAVRWOZSA-N	540.695	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)30(37)26-17-25(32(4)5)10-11-27(26)39-23(3)9-7-8-16-38-28(21)19-33(6)29(36)24-12-14-31-15-13-24/h10-15,17,21-23,28,35H,7-9,16,18-20H2,1-6H3/t21-,22-,23+,28+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3		chebi:24995		lincs	LSM-29244;	;formula	C30H44N4O5
chebi:74832				12-aminolauroyl tripalmitoyl cardiolipin(2-)		12-aminolauroyl tripalmitoyl cardiolipin dianion	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCN)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	(2R)-3-[(12-aminododecanoyl)oxy]-2-(hexadecanoyloxy)propyl (2R)-2,3-bis(hexadecanoyloxy)propyl 2-hydroxypropane-1,3-diyl bis(phosphate)	InChI=1S/C69H135NO17P2/c1-4-7-10-13-16-19-22-25-28-32-37-42-47-52-66(72)80-59-64(86-68(74)54-49-44-39-33-29-26-23-20-17-14-11-8-5-2)61-84-88(76,77)82-57-63(71)58-83-89(78,79)85-62-65(60-81-67(73)53-48-43-38-35-31-36-41-46-51-56-70)87-69(75)55-50-45-40-34-30-27-24-21-18-15-12-9-6-3/h63-65,71H,4-62,70H2,1-3H3,(H,76,77)(H,78,79)/p-2/t63-,64+,65+/m0/s1	(2R)-3-[(12-aminododecanoyl)oxy]-2-(palmitoyloxy)propyl (2R)-2,3-bis(palmitoyloxy)propyl 2-hydroxypropane-1,3-diyl bis(phosphate)	1310.73830	C69H133NO17P2	JMVSWAMUHZZHJC-MGSXVFSVSA-L				formula	C69H133NO17P2
chebi:29519				aphidicolan-16beta-ol		InChI=1S/C20H34O/c1-17(2)8-5-9-18(3)16(17)7-6-14-12-15-13-20(14,18)11-10-19(15,4)21/h14-16,21H,5-13H2,1-4H3/t14-,15+,16-,18-,19+,20-/m0/s1	Aphidicolan-16beta-ol	CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@]21CC[C@@]3(C)O	aphidicolan-16beta-ol	(4aS,6aS,8R,9R,11aS,11bS)-4,4,9,11b-tetramethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalen-9-ol	290.48340	C20H34O	ODCPNBCPLWJVQI-AEVHBADWSA-N				beilstein	4993974;	;cas	101143-85-5;	;kegg	C11890;	;formula	C20H34O
chebi:5337				(1E,4E)-germacrene B		(1E,5E)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene	(E,E)-germacrene B	C\\C1=C/CC\\C(C)=C\\CC(CC1)=C(C)C	GXEGJTGWYVZSNR-SJRHNVSNSA-N	1,5-dimethyl-8-(1-methylethylidene)-1,5-cyclodecadiene	germacra-1(10),4,7(11)-triene	Germacrene B	(1E,5E)-8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene	InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6+,14-9+	(E,E)-germacra-1(10),4,7(11)-triene	(1E,4E)-germacra-1(10),4,7(11)-triene	C15H24	204.35106		chebi:49314		beilstein	2207171;	;kegg	C09672;	;gmelin	331381;	;formula	C15H24;	;lipid_maps_instance	LMPR0103090007;	;cas	15423-57-1;	;knapsack	C00003134
chebi:115872				(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	C25H41N5O5	InChI=1S/C25H41N5O5/c1-15(2)26-24(32)28-19-9-10-21-20(11-19)23(31)29(7)13-22(34-8)17(5)12-30(18(6)14-35-21)25(33)27-16(3)4/h9-11,15-18,22H,12-14H2,1-8H3,(H,27,33)(H2,26,28,32)/t17-,18+,22-/m0/s1	491.625	VGIZUFWCBMAECV-SVMVAKDDSA-N		chebi:24995		lincs	LSM-27329;	;formula	C25H41N5O5
chebi:131847				2,4-didehydro-3-deoxy-L-rhamnonate		(5S)-5-hydroxy-2,4-dioxohexanoate	L-2,4-diketo-3-deoxyrhamnonate	InChI=1S/C6H8O5/c1-3(7)4(8)2-5(9)6(10)11/h3,7H,2H2,1H3,(H,10,11)/p-1/t3-/m0/s1	[O-]C(C(CC([C@H](C)O)=O)=O)=O	CQZFXXYDOLONCO-VKHMYHEASA-M	159.117	C6H7O5	2,4-didehydro-3-deoxy-L-rhamnonate		chebi:33721		metacyc	CPD-13044;	;formula	C6H7O5;	;pmid	25617114
chebi:96779				3-(4-fluorophenyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C23H33FN6O4	476.545	InChI=1S/C23H33FN6O4/c1-16-11-30(17(2)14-31)22(32)5-4-10-29-12-20(26-27-29)15-34-21(16)13-28(3)23(33)25-19-8-6-18(24)7-9-19/h6-9,12,16-17,21,31H,4-5,10-11,13-15H2,1-3H3,(H,25,33)/t16-,17+,21+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)F)N=N2)[C@@H](C)CO	IBNJZESYQXVKKB-WWMYMODYSA-N		chebi:24995		lincs	LSM-8158;	;formula	C23H33FN6O4
chebi:77363				ramiprilat		KEDYTOTWMPBSLG-HILJTLORSA-N	388.45740	(2S,3aS,6aS)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid	ramiprilatum	InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/t13-,15-,16-,17-,18-/m0/s1	ramiprilat	ramiprilate	C21H28N2O5	C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(O)=O		chebi:46761	chebi:35692		pdbechem	X92;	;hmdb	HMDB60579;	;formula	C21H28N2O5;	;cas	87269-97-4;	;patent	US2011263619	NZ571901	EP2277519;	;pmid	1650863	19795361	21147310	21535409	2485060	23591995	2483427	23372044	8118952	7768254	22076778	22022329	21545343;	;reaxys	4212094
chebi:127040				N-[[(2S,3R,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]propanamide		330.422	C19H26N2O3	CCC(=O)NC[C@@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3	InChI=1S/C19H26N2O3/c1-2-17(23)20-11-15-18(13-7-4-3-5-8-13)16(12-22)21(15)19(24)14-9-6-10-14/h3-5,7-8,14-16,18,22H,2,6,9-12H2,1H3,(H,20,23)/t15-,16+,18-/m1/s1	USKATFAIQYPQIB-SOLBZPMBSA-N				lincs	LSM-38603;	;formula	C19H26N2O3
chebi:125615				(2S,3R)-4-methylene-5-oxo-2-propyl-3-oxolanecarboxylic acid		C9H12O4	SRQUTZJZABSZRQ-NKWVEPMBSA-N	CCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)O	InChI=1S/C9H12O4/c1-3-4-6-7(8(10)11)5(2)9(12)13-6/h6-7H,2-4H2,1H3,(H,10,11)/t6-,7+/m0/s1	184.190		chebi:37581		lincs	LSM-37169;	;formula	C9H12O4
chebi:90906				protodeoxyviolaceinic acid		C21H15N3O2	SFLGFRJGKHRRID-UHFFFAOYSA-N	InChI=1S/C21H15N3O2/c25-21(26)20-14(15-10-22-17-7-3-1-5-12(15)17)9-19(24-20)16-11-23-18-8-4-2-6-13(16)18/h1-11,22-24H,(H,25,26)	341.363	N1C(=CC(=C1C(=O)O)C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=CC=C5	3,5-di(1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid		chebi:26454	chebi:25384		reaxys	11281440;	;metacyc	CPD-14320;	;formula	C21H15N3O2;	;pmid	18171677	21779844
chebi:52639		chebi:12586	chebi:52573		N-acylsphingosine		ceramide d18:1(4c)	ceramide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC([*])=O	N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]alkanamide	N-acylsphing-4-enine	C19H36NO3R	N-acylsphingosines	N-Acylsphingosine		chebi:82830	chebi:17761		lipid_maps_class	LMSP0201;	;kegg	C00195;	;pmid	1378088	7542630;	;formula	C19H36NO3R
chebi:92066				N-[3-(1,3-benzothiazol-2-yl)-7-propan-2-yl-4,5,6,8-tetrahydrothieno[2,3-c]azepin-2-yl]acetamide		BBGBEKIWIWQGAB-UHFFFAOYSA-N	CC(C)N1CCCC2=C(C1)SC(=C2C3=NC4=CC=CC=C4S3)NC(=O)C	C20H23N3OS2	385.549	InChI=1S/C20H23N3OS2/c1-12(2)23-10-6-7-14-17(11-23)26-19(21-13(3)24)18(14)20-22-15-8-4-5-9-16(15)25-20/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,21,24)				lincs	LSM-2057;	;formula	C20H23N3OS2
chebi:98030				2-[(1R,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		C33H31FN2O7S	BHEWHBNGLCOXBN-DUWKQBIGSA-N	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6	InChI=1S/C33H31FN2O7S/c34-22-8-13-27(14-9-22)44(39,40)36-23-10-15-30-28(16-23)29-17-26(42-31(20-37)33(29)43-30)18-32(38)35-19-21-6-11-25(12-7-21)41-24-4-2-1-3-5-24/h1-16,26,29,31,33,36-37H,17-20H2,(H,35,38)/t26-,29-,31-,33+/m1/s1	618.674		chebi:35618		lincs	LSM-9409;	;formula	C33H31FN2O7S
chebi:130490				(2R,3R)-6-[cyclohexyl(oxo)methyl]-2-(hydroxymethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-1-carboxamide		CCCNC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO	C23H33N3O3	PSCGPEDQCGKLHW-VQTJNVASSA-N	InChI=1S/C23H33N3O3/c1-2-13-24-22(29)26-19(14-27)20(17-9-5-3-6-10-17)23(26)15-25(16-23)21(28)18-11-7-4-8-12-18/h3,5-6,9-10,18-20,27H,2,4,7-8,11-16H2,1H3,(H,24,29)/t19-,20+/m0/s1	399.527				lincs	LSM-42039;	;formula	C23H33N3O3
chebi:122504				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C24H36F3N3O4	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C	487.556	InChI=1S/C24H36F3N3O4/c1-6-7-22(31)28-18-8-9-20-19(12-18)23(32)29(4)14-21(33-5)16(2)13-30(17(3)15-34-20)11-10-24(25,26)27/h8-9,12,16-17,21H,6-7,10-11,13-15H2,1-5H3,(H,28,31)/t16-,17-,21+/m1/s1	HECXZILGRZYZSJ-LZJOCLMNSA-N		chebi:24995		lincs	LSM-33947;	;formula	C24H36F3N3O4
chebi:69940				Nor-dentatin		312.35970	InChI=1S/C19H20O4/c1-6-18(2,3)14-16-11(7-8-13(20)22-16)15(21)12-9-10-19(4,5)23-17(12)14/h6-10,21H,1H2,2-5H3	CC1(C)Oc2c(C=C1)c(O)c1ccc(=O)oc1c2C(C)(C)C=C	WYMMNGQSPNWCIK-UHFFFAOYSA-N	: 5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one	C19H20O4				pmid	21302964;	;formula	C19H20O4
chebi:66213				1,3,5,6-tetrahydroxy-4,7,8-tri(3-methyl-2-butenyl)xanthone		HAHRYXGQWSJKPI-UHFFFAOYSA-N	CC(C)=CCc1c(O)c(O)c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2c1CC=C(C)C	InChI=1S/C28H32O6/c1-14(2)7-10-17-18(11-8-15(3)4)24(31)26(33)28-22(17)25(32)23-21(30)13-20(29)19(27(23)34-28)12-9-16(5)6/h7-9,13,29-31,33H,10-12H2,1-6H3	3,4,6,8-tetrahydroxy-1,2,5-tris(3-methylbut-2-en-1-yl)-9H-xanthen-9-one	C28H32O6	464.55010		chebi:51149		pmid	14600386;	;formula	C28H32O6;	;reaxys	9599599
chebi:123601				2-[(2S,5R,6S)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		455.504	C24H29N3O6	IDXOYAHYVHCYJQ-TWSMVNEUSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	InChI=1S/C24H29N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-7,10-11,15,18-19,22,28H,8-9,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18+,19-,22-/m1/s1				lincs	LSM-35043;	;formula	C24H29N3O6
chebi:127801				1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone		FUZLZJOZWQSGAD-VDGAXYAQSA-N	CC(=O)N1CC[C@@H]2[C@H]1C3=C(C=CC(=C3)C4=CC=C(C=C4)F)N[C@H]2CO	C20H21FN2O2	InChI=1S/C20H21FN2O2/c1-12(25)23-9-8-16-19(11-24)22-18-7-4-14(10-17(18)20(16)23)13-2-5-15(21)6-3-13/h2-7,10,16,19-20,22,24H,8-9,11H2,1H3/t16-,19-,20-/m0/s1	340.392				lincs	LSM-39357;	;formula	C20H21FN2O2
chebi:43934				beta-L-xylopyranose		SRBFZHDQGSBBOR-QTBDOELSSA-N	beta-L-xylopyranose	150.12990	O[C@H]1CO[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m0/s1	C5H10O5		chebi:59275		pdbechem	LXC;	;formula	C5H10O5
chebi:35887				methylphosphine		48.02416	CP	MePH2	SAWKFRBJGLMMES-UHFFFAOYSA-N	CH5P	InChI=1S/CH5P/c1-2/h2H2,1H3	methylphosphine	methylphosphane				cas	593-54-4;	;formula	CH5P
chebi:118502				2-[(2R,3S,6S)-3-[[(3-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@H]1C=C[C@@H]([C@@H](O1)CO)NC(=O)NC2=CC(=CC=C2)F	InChI=1S/C17H22FN3O4/c1-21(2)16(23)9-13-6-7-14(15(10-22)25-13)20-17(24)19-12-5-3-4-11(18)8-12/h3-8,13-15,22H,9-10H2,1-2H3,(H2,19,20,24)/t13-,14+,15+/m1/s1	LEYGMNHWBOVNLD-ILXRZTDVSA-N	C17H22FN3O4	351.373				lincs	LSM-29951;	;formula	C17H22FN3O4
chebi:100065				2-[(1R,3S,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(phenylmethyl)acetamide		InChI=1S/C28H29N3O5/c32-17-25-27-23(14-21(35-25)15-26(33)29-16-18-7-3-1-4-8-18)22-13-20(11-12-24(22)36-27)31-28(34)30-19-9-5-2-6-10-19/h1-13,21,23,25,27,32H,14-17H2,(H,29,33)(H2,30,31,34)/t21-,23-,25+,27+/m0/s1	C28H29N3O5	HYQMBLXITOJPAN-JZEPBHRJSA-N	487.548	C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4)CO)CC(=O)NCC5=CC=CC=C5				lincs	LSM-11444;	;formula	C28H29N3O5
chebi:62891				crotyl alcohol		C4H8O	CC=CCO	2-Butene-1-ol	InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3	Crotonyl alcohol	2-Butenyl alcohol	Propenylcarbinol	3-Methylallyl alcohol	WCASXYBKJHWFMY-UHFFFAOYSA-N	but-2-en-1-ol	2-Butenol	72.10570		chebi:15734		beilstein	1719374;	;cas	6117-91-5;	;reaxys	1719374;	;formula	C4H8O
chebi:122943				2-[(1R,3S,4aR,9aS)-6-[(2-cyclopropyl-1-oxoethyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		375.416	C20H25NO6	InChI=1S/C20H25NO6/c1-25-19(24)9-13-8-15-14-7-12(21-18(23)6-11-2-3-11)4-5-16(14)27-20(15)17(10-22)26-13/h4-5,7,11,13,15,17,20,22H,2-3,6,8-10H2,1H3,(H,21,23)/t13-,15+,17+,20-/m0/s1	RBGXSVUHPLBJIK-XEQBAVFLSA-N	COC(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4				lincs	LSM-34386;	;formula	C20H25NO6
chebi:25459		chebi:29635		myrtenic acid		XPHVDOXZJRTIMV-UHFFFAOYSA-N	C10H14O2	6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylic acid	myrtenic acid	CC1(C)C2CC1C(=CC2)C(O)=O	InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)	166.217	Myrtenic acid				cas	19250-17-0;	;um-bbd_compid	c0633;	;kegg	C11940;	;formula	C10H14O2
chebi:64549				lysophosphatidylcholine 18:2		PC 18:2_0.0	LPC(18:2)	LPC 18:2	LyPC(18:2)	C26H50NO7P	[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC	LysoPC(18:2)	octadecadienoylglycero-3-phosphocholine		chebi:60479		pmid	22770225	19347970;	;formula	C26H50NO7P
chebi:69297				Swerilactone M		7-acetyl-5-[(1S)-1-hydroxyethyl]-3,4-dihydroisochromen-1-one	C13H14O4	InChI=1S/C13H14O4/c1-7(14)9-5-11(8(2)15)10-3-4-17-13(16)12(10)6-9/h5-6,8,15H,3-4H2,1-2H3/t8-/m0/s1	DGTOBGOQSPGHCS-QMMMGPOBSA-N	234.24790	C[C@H](O)c1cc(cc2C(=O)OCCc12)C(C)=O				pmid	21823575;	;formula	C13H14O4
chebi:106074				N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-2-(3-pyridinyl)-4-quinazolinamine		C24H24N4O2	400.474	GWMHXHLOZRRYMY-UHFFFAOYSA-N	InChI=1S/C24H24N4O2/c1-4-30-21-12-11-17(14-22(21)29-3)16-28(2)24-19-9-5-6-10-20(19)26-23(27-24)18-8-7-13-25-15-18/h5-15H,4,16H2,1-3H3	CCOC1=C(C=C(C=C1)CN(C)C2=NC(=NC3=CC=CC=C32)C4=CN=CC=C4)OC				lincs	LSM-17435;	;formula	C24H24N4O2
chebi:116465				N-[3-[oxo-(3-pyridinylmethylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-furancarboxamide		C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CO3)C(=O)NCC4=CN=CC=C4	381.450	C20H19N3O3S	UHXZXBLFBFMHIY-UHFFFAOYSA-N	InChI=1S/C20H19N3O3S/c24-18(15-7-4-10-26-15)23-20-17(14-6-1-2-8-16(14)27-20)19(25)22-12-13-5-3-9-21-11-13/h3-5,7,9-11H,1-2,6,8,12H2,(H,22,25)(H,23,24)				lincs	LSM-27919;	;formula	C20H19N3O3S
chebi:111132				1-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CNC	576.728	InChI=1S/C33H44N4O5/c1-22-20-37(23(2)21-38)32(39)28-18-26(35-33(40)36-29-14-9-12-25-11-5-6-13-27(25)29)15-16-30(28)42-24(3)10-7-8-17-41-31(22)19-34-4/h5-6,9,11-16,18,22-24,31,34,38H,7-8,10,17,19-21H2,1-4H3,(H2,35,36,40)/t22-,23+,24-,31-/m0/s1	C33H44N4O5	DSXVWRRZDLHRDJ-PKWXPSSRSA-N		chebi:24995		lincs	LSM-22575;	;formula	C33H44N4O5
chebi:103448				4-(dimethylamino)-N-[[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		AIBBTECRVWULHH-DOUCHOMGSA-N	C32H55N5O6	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	605.810	InChI=1S/C32H55N5O6/c1-22(2)33-32(41)34-26-14-15-28-27(18-26)31(40)37(24(4)21-38)19-23(3)29(42-17-10-9-12-25(5)43-28)20-36(8)30(39)13-11-16-35(6)7/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H2,33,34,41)/t23-,24-,25-,29-/m1/s1		chebi:24995		lincs	LSM-14792;	;formula	C32H55N5O6
chebi:111570				1-[[(2R,3R)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C26H35ClN4O6S	567.099	InChI=1S/C26H35ClN4O6S/c1-16(2)28-26(34)30(5)14-23-17(3)13-31(18(4)15-32)25(33)21-7-6-8-22(24(21)37-23)29-38(35,36)20-11-9-19(27)10-12-20/h6-12,16-18,23,29,32H,13-15H2,1-5H3,(H,28,34)/t17-,18-,23+/m1/s1	ROXPMFGZZQEKHB-PNCHPQGNSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO		chebi:35358		lincs	LSM-22984;	;formula	C26H35ClN4O6S
chebi:132417				Enzyme bound TLM intermediate		C=1(N=C(C=C(N1)N)C(=O)NC(C(NC(C(O)C(C(=O)NC(C(S*)=O)C(O)C)[H])C)=O)CC=2N=CNC2)C(C)CC(N)=O	592.230	C24H34N9O7S				pmid	17216057;	;formula	C24H34N9O7S
chebi:52677				Alexa Fluor 610-X		UKYXNIZPVRWSAB-UHFFFAOYSA-N	bis(N,N-diethylethanaminium) 2,3,5-trichloro-4-{[2-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}amino)-2-oxoethyl]sulfanyl}-6-[1,2,2,10,10,11-hexamethyl-4,8-bis(sulfonatomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-6-yl]benzoate	InChI=1S/C46H47Cl3N4O14S3.2C6H15N/c1-45(2)18-23(21-69(60,61)62)25-14-27-31(16-29(25)51(45)5)66-32-17-30-26(24(22-70(63,64)65)19-46(3,4)52(30)6)15-28(32)37(27)38-39(44(58)59)40(47)42(49)43(41(38)48)68-20-33(54)50-13-9-7-8-10-36(57)67-53-34(55)11-12-35(53)56;2*1-4-7(5-2)6-3/h14-19H,7-13,20-22H2,1-6H3,(H3-,50,54,58,59,60,61,62,63,64,65);2*4-6H2,1-3H3	CC[NH+](CC)CC.CC[NH+](CC)CC.CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS([O-])(=O)=O)=CC1(C)C)c1c(Cl)c(SCC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)c(Cl)c(Cl)c1C([O-])=O	C58H77Cl3N6O14S3	Alexa Fluor 610-X carboxylic acid, succinimidyl ester	1284.81800				formula	C58H77Cl3N6O14S3
chebi:31215				Anecortave acetate		Anecortave acetate	C23H30O5				cas	7753-60-8;	;kegg	D01733;	;formula	C23H30O5
chebi:5126				Fluphenazine hydrochloride		Prolixin	Fluphenazine hydrochloride	C22H26F3N3OS.2HCl	Permitil				cas	146-56-5;	;kegg	D00791;	;formula	C22H26F3N3OS.2HCl
chebi:73134				1-hexadecanoyl-sn-glycero-3-phosphoethanolamine		2-aminoethyl (2R)-2-hydroxy-3-(hexadecanoyloxy)propyl hydrogen phosphate	1-Palmitoyl-sn-glycerophosphatidylethanolamine	1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine	1-16:0-lysoPE	Lyso-PE(16:0)	(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate	YVYMBNSKXOXSKW-HXUWFJFHSA-N	453.551	2-aminoethyl (2R)-2-hydroxy-3-(palmitoyloxy)propyl hydrogen phosphate	1-palmitoyl-sn-glycerol-3-L-alpha-phosphorylethanolamine	C21H44NO7P	[C@@H](COC(=O)CCCCCCCCCCCCCCC)(COP(OCCN)(=O)O)O	LPE(16:0/0:0)	PE(16:0/0:0)	Lyso-PE(16:0/0:0)	1-palmitoyl-sn-glycero-3-phosphoethanolamine	1-16:0-lysophosphatidylethanolamine	InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1	1-palmitoyl-phosphatidylethanolamine	LPE(16:0)	Lysophosphatidylethanolamine(16:0)	16:0 LYSO-PE	Lysophosphatidylethanolamine(16:0/0:0)		chebi:29017	chebi:90452		lipid_maps_instance	LMGP02050002;	;hmdb	HMDB11503;	;reaxys	7887050;	;formula	C21H44NO7P;	;metacyc	CPD-8353
chebi:75831				(8E,10S)-10-hydroperoxy-8-octadecenoic acid		10S-hydroperoxy-8E-octadecenoic acid	InChI=1S/C18H34O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h12,15,17,21H,2-11,13-14,16H2,1H3,(H,19,20)/b15-12+/t17-/m0/s1	C18H34O4	HTIQDCPWTUODDW-VMEIHUARSA-N	314.46020	(8E,10S)-10-hydroperoxyoctadec-8-enoic acid	10S-HpOME	CCCCCCCC[C@H](OO)\\C=C\\CCCCCCC(O)=O		chebi:64009	chebi:25413	chebi:15904		reaxys	21153868;	;pmid	21852690;	;formula	C18H34O4;	;lipid_maps_instance	LMFA02000059
chebi:48248				oxamide		oxalic acid diamide	diaminoglyoxal	YIKSCQDJHCMVMK-UHFFFAOYSA-N	oxamimidic acid	88.06544	NC(=O)C(N)=O	oxalamide	ethanediamide	InChI=1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)	C2H4N2O2	1-carbamoylformimidic acid		chebi:35779		wikipedia	Oxamide;	;beilstein	1743262;	;formula	C2H4N2O2;	;cas	471-46-5;	;pmid	23653294	24287561	22412744;	;reaxys	1743262
chebi:69111				withalongolide F		(6R)-6-{(1S)-1-[(1R,3aS,3bS,8aR,8bS,10aS)-8a,10a-dimethyl-8-oxo-1,2,3,3a,3b,4,8,8a,8b,9,10,10a-dodecahydrodicyclopenta[a,f]naphthalen-1-yl]ethyl}-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one	C27H36O4	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO)C(=O)O1	InChI=1S/C27H36O4/c1-15-13-23(31-25(30)19(15)14-28)16(2)20-8-9-21-18-7-5-17-6-10-24(29)27(17,4)22(18)11-12-26(20,21)3/h5-6,10,16,18,20-23,28H,7-9,11-14H2,1-4H3/t16-,18-,20+,21-,22-,23+,26+,27-/m0/s1	nor-27-hydroxy-1-oxowitha-2,5,24-trienolide	IBYXDWNHLOGYIN-OSVRZWSTSA-N	424.57230		chebi:18946	chebi:26766		reaxys	22217706;	;formula	C27H36O4;	;pmid	22098611
chebi:51410				quaterrylene		benzo[1,2,3-cd:4,5,6-c'd']diperylene	benzo[5,10]anthra[9,1,2-cde]dibenzo[kl,rst]pentaphene	GGVMPKQSTZIOIU-UHFFFAOYSA-N	C40H20	c1cc2cccc3c4ccc5c6ccc7c8cccc9cccc(c%10ccc(c%11ccc(c(c1)c23)c4c5%11)c6c7%10)c89	benzo[10,5]anthra[9,1,2-cde]dibenzo[kl,rst]pentaphene	InChI=1S/C40H20/c1-5-21-6-2-10-24-28-14-18-32-34-20-16-30-26-12-4-8-22-7-3-11-25(36(22)26)29-15-19-33(40(34)38(29)30)31-17-13-27(37(28)39(31)32)23(9-1)35(21)24/h1-20H	500.58680				cas	188-73-8;	;beilstein	2067271;	;formula	C40H20
chebi:32265				triprolidine hydrochloride monohydrate		InChI=1S/C19H22N2.ClH.H2O/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;;/h2-3,6-12H,4-5,13-15H2,1H3;1H;1H2/b18-11+;;	332.86800	1-[(2E)-3-(4-methylphenyl)-3-(pyridin-2-yl)prop-2-en-1-yl]pyrrolidinium chloride--water (1/1)	C19H25ClN2O	O.Cl.Cc1ccc(cc1)C(=C/CN1CCCC1)\\c1ccccn1	Venen	CUZMOIXUFHOLLN-UMVVUDSKSA-N	Actidilon	Pro-Actidil	Actidil	Pro-Entra	2-[(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridine hydrochloride--water (1/1)				cas	6138-79-0;	;drugbank	DB00427;	;kegg	D01782;	;pmid	3286859	6529531	6142898;	;formula	C19H25ClN2O
chebi:106979				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C30H44N4O5	540.695	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3	BRKIAEBRDYHMFE-KKQCDPINSA-N	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)30(37)26-17-25(32(4)5)10-11-27(26)39-23(3)9-7-8-16-38-28(21)19-33(6)29(36)24-12-14-31-15-13-24/h10-15,17,21-23,28,35H,7-9,16,18-20H2,1-6H3/t21-,22-,23-,28+/m0/s1		chebi:24995		lincs	LSM-18333;	;formula	C30H44N4O5
chebi:94066				2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[2-(2-hydroxyethoxy)phenyl]-1'-[2-methoxyethoxy(oxo)methyl]-1,2'-dioxo-8-[oxo-[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-3,4-diphenyl-5'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]yl]prop-2-ynyl]propanedioic acid dimethyl ester		NMHFAXRTWCWMAY-DFSPRCJXSA-N	1007.052	COCCOC(=O)N1C2=C(C=C(C=C2)C#CCC(C(=O)OC)C(=O)OC)[C@@]3(C1=O)[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC=CC=C5OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N8CCN(CC8)C9=NC=CC=N9	InChI=1S/C55H54N6O13/c1-69-32-33-73-54(68)60-41-23-22-35(14-12-20-39(49(64)70-2)50(65)71-3)34-40(41)55(52(60)67)43(48(63)58-26-28-59(29-27-58)53-56-24-13-25-57-53)45-51(66)74-46(37-17-8-5-9-18-37)44(36-15-6-4-7-16-36)61(45)47(55)38-19-10-11-21-42(38)72-31-30-62/h4-11,13,15-19,21-25,34,39,43-47,62H,20,26-33H2,1-3H3/t43-,44-,45-,46+,47+,55-/m1/s1	C55H54N6O13				lincs	LSM-4668;	;formula	C55H54N6O13
chebi:75369				N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide(1+)		313.82300	4-{[(5-chloronaphthalen-2-yl)sulfonyl]amino}butan-1-aminium	C14H18ClN2O2S	JJQKICOADUKSNS-UHFFFAOYSA-O	InChI=1S/C14H17ClN2O2S/c15-14-5-3-4-11-10-12(6-7-13(11)14)20(18,19)17-9-2-1-8-16/h3-7,10,17H,1-2,8-9,16H2/p+1	[NH3+]CCCCNS(=O)(=O)c1ccc2c(Cl)cccc2c1				formula	C14H18ClN2O2S
chebi:93167				5-[3-[[amino(2,2,2-trifluoroethylimino)methyl]amino]-1-pyrazolyl]pentanamide		InChI=1S/C11H17F3N6O/c12-11(13,14)7-17-10(16)18-9-4-6-20(19-9)5-2-1-3-8(15)21/h4,6H,1-3,5,7H2,(H2,15,21)(H3,16,17,18,19)	C11H17F3N6O	ALCSGJCIESECFD-UHFFFAOYSA-N	306.288	C1=CN(N=C1NC(=NCC(F)(F)F)N)CCCCC(=O)N		chebi:29348		lincs	LSM-3484;	;formula	C11H17F3N6O
chebi:106041				3-(2-furanylmethyl)-5-(2-methoxyethyl)-1,3,5-thiadiazinane-2-thione		InChI=1S/C11H16N2O2S2/c1-14-6-4-12-8-13(11(16)17-9-12)7-10-3-2-5-15-10/h2-3,5H,4,6-9H2,1H3	C11H16N2O2S2	COCCN1CN(C(=S)SC1)CC2=CC=CO2	272.390	NRCILBJQBRWWFJ-UHFFFAOYSA-N				lincs	LSM-17402;	;formula	C11H16N2O2S2
chebi:31108				3-buten-1-amine		InChI=1S/C4H9N/c1-2-3-4-5/h2H,1,3-5H2	71.12100	but-3-en-1-amine	C4H9N	ASVKKRLMJCWVQF-UHFFFAOYSA-N	NCCC=C	3-Buten-1-amine		chebi:13759		beilstein	1735803;	;kegg	C12244;	;gmelin	164111;	;formula	C4H9N
chebi:24293		chebi:5424		glucosyloxyanthraquinone		9,10-dioxo-9,10-dihydroanthracen-1-yl beta-D-glucopyranoside	386.35210	C20H18O8	KIAQLDGFGYNFJU-DBTZYBQZSA-N	InChI=1S/C20H18O8/c21-8-13-17(24)18(25)19(26)20(28-13)27-12-7-3-6-11-14(12)16(23)10-5-2-1-4-9(10)15(11)22/h1-7,13,17-21,24-26H,8H2/t13-,17-,18+,19-,20-/m1/s1	OC[C@H]1O[C@@H](Oc2cccc3C(=O)c4ccccc4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O		chebi:22580	chebi:22798		kegg	C03503;	;reaxys	55793;	;formula	C20H18O8
chebi:73841				lysophosphatidylcholine P-16:0		lysoPC P-16:0	GPCho P-16:0	lysoPC(P-16:0)	GPCho(P-16:0)	C24H50NO6P	LPC(P-16:0)	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO\\C=C\\[*]	LPC P-16:0	lysophosphatidylcholine(P-16:0)		chebi:17832		formula	C24H50NO6P
chebi:27147				tris-L-cysteinyl L-serinyl tetrairon tetrasulfide		tris-L-cysteinyl L-serinyl tetrairon tetrasulfide	tetra-mu3-sulfidotris(S-cysteinyliron)(O3-serinyliron)		chebi:21137		
chebi:4928				Eupahyssopin		378.417	C20H26O7	InChI=1S/C20H26O7/c1-11-5-4-7-20(10-22)17(27-20)16-15(13(3)19(24)26-16)14(9-11)25-18(23)12(2)6-8-21/h5-6,14-17,21-22H,3-4,7-10H2,1-2H3/b11-5+,12-6+/t14-,15-,16+,17-,20+/m1/s1	CWNJPEXNWXFLHM-RAMABSIPSA-N	Eupahyssopin	C\\C(=C/CO)C(=O)O[C@@H]1C\\C(C)=C\\CC[C@@]2(CO)O[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12		chebi:35748		cas	57718-77-1;	;kegg	C09433;	;knapsack	C00003271;	;formula	C20H26O7
chebi:91977				7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propyl-1-benzopyran-2-carboxylic acid		LMQBMWHHGVZWMR-UHFFFAOYSA-N	InChI=1S/C27H30O9/c1-4-6-19-22(10-8-17(15(3)28)25(19)31)34-13-16(29)14-35-23-11-9-18-21(30)12-24(27(32)33)36-26(18)20(23)7-5-2/h8-12,16,29,31H,4-7,13-14H2,1-3H3,(H,32,33)	498.523	C27H30O9	CCCC1=C(C=CC(=C1O)C(=O)C)OCC(COC2=C(C3=C(C=C2)C(=O)C=C(O3)C(=O)O)CCC)O		chebi:76224		lincs	LSM-1940;	;formula	C27H30O9
chebi:67286				7-deacetyl-7-benzoylepoxyazadiradione		NHRKCWIDMHBOOY-CRMKCTJSSA-N	C33H36O6	InChI=1S/C33H36O6/c1-29(2)22-17-24(38-28(36)19-9-7-6-8-10-19)32(5)21(30(22,3)14-12-23(29)34)11-15-31(4)25(20-13-16-37-18-20)26(35)27-33(31,32)39-27/h6-10,12-14,16,18,21-22,24-25,27H,11,15,17H2,1-5H3/t21-,22+,24-,25-,27-,30-,31+,32+,33-/m1/s1	(5alpha,7alpha,13alpha,14beta,15beta,17alpha)-17-(furan-3-yl)-4,4,8-trimethyl-3,16-dioxo-14,15-epoxyandrost-1-en-7-yl benzoate	C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@@]3(C)[C@]11O[C@@H]1C(=O)[C@H]2c1ccoc1	528.63530		chebi:32955	chebi:36054	chebi:36130	chebi:20156		pmid	21381696;	;formula	C33H36O6;	;reaxys	6551424
chebi:122620				1-(3,5-dimethyl-4-isoxazolyl)-3-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		473.566	C24H35N5O5	InChI=1S/C24H35N5O5/c1-14-11-28(5)15(2)13-33-20-9-8-18(10-19(20)23(30)29(6)12-21(14)32-7)25-24(31)26-22-16(3)27-34-17(22)4/h8-10,14-15,21H,11-13H2,1-7H3,(H2,25,26,31)/t14-,15-,21+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)C	TWDPSDBESUIWDD-PZPWOCDFSA-N		chebi:24995		lincs	LSM-34063;	;formula	C24H35N5O5
chebi:116058				N-[(5S,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		HCBZRBWAINIAIP-CKJXQJPGSA-N	C23H35N3O5	InChI=1S/C23H35N3O5/c1-7-8-22(28)24-18-9-10-19-20(11-18)31-14-16(3)26(17(4)27)12-15(2)21(30-6)13-25(5)23(19)29/h9-11,15-16,21H,7-8,12-14H2,1-6H3,(H,24,28)/t15-,16-,21+/m0/s1	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C)C)OC)C	433.542		chebi:24995		lincs	LSM-27514;	;formula	C23H35N3O5
chebi:120640				5-[(2,4-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]-4-pyrazolyl]-2-furancarboxamide		HMAOBYVPCGRUKK-UHFFFAOYSA-N	C24H16Cl2F5N3O3	CC1=C(C(=NN1CC2=C(C(=C(C(=C2F)F)F)F)F)C)NC(=O)C3=CC=C(O3)COC4=C(C=C(C=C4)Cl)Cl	560.301	InChI=1S/C24H16Cl2F5N3O3/c1-10-23(11(2)34(33-10)8-14-18(27)20(29)22(31)21(30)19(14)28)32-24(35)17-6-4-13(37-17)9-36-16-5-3-12(25)7-15(16)26/h3-7H,8-9H2,1-2H3,(H,32,35)		chebi:23697		lincs	LSM-32082;	;formula	C24H16Cl2F5N3O3
chebi:52026				amorpha-4,11-diene		204.35110	HMTAHNDPLDKYJT-CBBWQLFWSA-N	(+)-amorpha-4,11-diene	(1R,4R,4aS,8aR)-4,7-dimethyl-1-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene	[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(C)=C	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,12-15H,1,5-8H2,2-4H3/t12-,13+,14+,15-/m1/s1	C15H24				beilstein	6966730;	;kegg	C16028;	;knapsack	C00017520;	;formula	C15H24
chebi:50197		chebi:39754	chebi:50195		2,3-dihydroxybenzaldehyde		InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H	IXWOUPGDGMCKGT-UHFFFAOYSA-N	5,6-dihydroxybenzaldehyde	2,3-dihydroxybenzaldehyde	C7H6O3	[H]C(=O)c1cccc(O)c1O	o-pyrocatechualdehyde	138.12074	2,3-DIHYDROXYBENZALDEHYDE		chebi:50196		beilstein	2041781;	;cas	24677-78-9;	;pdbechem	23A;	;gmelin	464793;	;formula	138.12074	C7H6O3
chebi:44262				4-aminopiperidine-1-carboxylic acid		4-aminopiperidine-1-carboxylic acid	NQNQKLBWDARKDG-UHFFFAOYSA-N	144.17176	InChI=1S/C6H12N2O2/c7-5-1-3-8(4-2-5)6(9)10/h5H,1-4,7H2,(H,9,10)	4-AMINOPIPERIDINE-1-CARBOXYLIC ACID	[H]OC(=O)N1C([H])([H])C([H])([H])C([H])(N([H])[H])C([H])([H])C1([H])[H]	C6H12N2O2		chebi:26148		cas	959317-82-9;	;pdbechem	MRM;	;kegg	C16837;	;formula	C6H12N2O2
chebi:83723				medium-chain 3-substituted propanoyl-CoA(4-)		a medium-chain 2,3-saturated fatty acyl-CoA	C24H35N7O17P3SR	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*]		chebi:65111		formula	C24H35N7O17P3SR
chebi:78699				Delta(7)-dafachronic acid		C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/t17-,18?,19+,22-,23+,24+,26+,27-/m1/s1	SQTAVUCHOVVOFD-GAMFLDECSA-N	(5alpha)-3-oxocholest-7-en-26-oic acid	414.62060	C27H42O3		chebi:71598	chebi:78698		formula	C27H42O3
chebi:68155				(+)-(8S,8'R)-4-hydroxy-5-methoxy-1',2',3',4',5',6'-hexanor-2,7'-cyclolignan-7'-one		QRXKBYPNTKDXIG-JGVFFNPUSA-N	COc1cc2C[C@H](C)[C@@H](C)C(=O)c2cc1O	220.26430	InChI=1S/C13H16O3/c1-7-4-9-5-12(16-3)11(14)6-10(9)13(15)8(7)2/h5-8,14H,4H2,1-3H3/t7-,8+/m0/s1	C13H16O3	(2R,3S)-7-hydroxy-6-methoxy-2,3-dimethyl-3,4-dihydronaphthalen-1(2H)-one		chebi:25235		pmid	21627109;	;formula	C13H16O3;	;reaxys	21646968
chebi:125381				(1R,3S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid methyl ester		CN1[C@@H]2CCC1C([C@H](C2)C3=CC=C(C=C3)I)C(=O)OC	C16H20INO2	InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14?,15?/m1/s1	SIIICDNNMDMWCI-LMRVLLHPSA-N	385.241				lincs	LSM-36863;	;formula	C16H20INO2
chebi:86629				G b H		304.13107374	InChI=1S/C17H20O5/c1-11-3-6-13(7-4-11)22-16(10-18)17(20)12-5-8-14(19)15(9-12)21-2/h3-9,16-20H,10H2,1-2H3	CC1=CC=C(C=C1)OC(CO)C(C=2C=CC(=C(C2)OC)O)O	C17H20O5	VISWMAQOXPXSFO-UHFFFAOYSA-N				formula	C17H20O5
chebi:118550				2-[(2S,3R,6S)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(4-morpholinyl)propyl]acetamide		C22H30F2N4O5	InChI=1S/C22H30F2N4O5/c23-15-2-4-17(24)19(12-15)27-22(31)26-18-5-3-16(33-20(18)14-29)13-21(30)25-6-1-7-28-8-10-32-11-9-28/h2-5,12,16,18,20,29H,1,6-11,13-14H2,(H,25,30)(H2,26,27,31)/t16-,18-,20-/m1/s1	468.495	C1COCCN1CCCNC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	BZALQHWMPIGLLK-YVWKXTFCSA-N				lincs	LSM-29999;	;formula	C22H30F2N4O5
chebi:77835				ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate		ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate	259.34340	CCOC(=O)C1(CCC=CC1NC)c1ccccc1	InChI=1S/C16H21NO2/c1-3-19-15(18)16(13-9-5-4-6-10-13)12-8-7-11-14(16)17-2/h4-7,9-11,14,17H,3,8,12H2,1-2H3	PDJZPNKVLDWEKI-UHFFFAOYSA-N	C16H21NO2		chebi:85139	chebi:23990		formula	C16H21NO2
chebi:60485				phosphatidylinositol pentamannoside		phosphatidylinositol pentamannosides		chebi:24410		formula	
chebi:96297				1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[4-(4-methyl-1-piperazinyl)phenyl]urea		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCN(CC4)C)[C@H](C)CO	C28H44N8O4	InChI=1S/C28H44N8O4/c1-21-17-35(22(2)19-37)27(38)6-5-11-36-25(16-29-31-36)20-40-26(21)18-33(4)28(39)30-23-7-9-24(10-8-23)34-14-12-32(3)13-15-34/h7-10,16,21-22,26,37H,5-6,11-15,17-20H2,1-4H3,(H,30,39)/t21-,22+,26+/m0/s1	LMWGPKORGYIWNW-VVZHRXSXSA-N	556.701		chebi:24995		lincs	LSM-7676;	;formula	C28H44N8O4
chebi:95211				2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-3H-purine-6-thione		C10H13N5O4S	OTDJAMXESTUWLO-LZGMGDPASA-N	299.308	C1=NC2=C(N1C3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=S)N	InChI=1S/C10H13N5O4S/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)/t3-,5-,6-,9?/m1/s1		chebi:26394		lincs	LSM-6505;	;formula	C10H13N5O4S
chebi:92898				2-(1-oxoeicosa-5,8,11,14-tetraenylamino)acetic acid		InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)	C22H35NO3	CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC(=O)O	YLEARPUNMCCKMP-UHFFFAOYSA-N	361.519		chebi:51569		lincs	LSM-3141;	;formula	C22H35NO3
chebi:5559				Guanfacine hydrochloride		Guanfacine hydrochloride	C9H9Cl2N3O.HCl	Tenex (TN)				cas	29110-48-3;	;kegg	D00606;	;formula	C9H9Cl2N3O.HCl
chebi:100444				LSM-11819		BBROUNWBLSFMDY-WOVHNISZSA-N	C28H38N2O5	InChI=1S/C28H38N2O5/c1-19(2)17-35-28(33)29(5)15-26-20(3)14-30(21(4)16-31)27(32)25-13-9-8-12-24(25)23-11-7-6-10-22(23)18-34-26/h6-13,19-21,26,31H,14-18H2,1-5H3/t20-,21-,26-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OCC(C)C)[C@@H](C)CO	482.613				lincs	LSM-11819;	;formula	C28H38N2O5
chebi:95835				(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C29H32FN3O5/c1-18-13-33(19(2)16-34)29(35)24-11-22(21-5-7-23(30)8-6-21)12-31-28(24)38-27(18)15-32(3)14-20-4-9-25-26(10-20)37-17-36-25/h4-12,18-19,27,34H,13-17H2,1-3H3/t18-,19+,27-/m0/s1	521.581	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	C29H32FN3O5	PFISLOLGZUKACY-CUMRGQLISA-N				lincs	LSM-7214;	;formula	C29H32FN3O5
chebi:10353		chebi:68146		beta-asarone		208.25360	cis-Asarone	cis-2,4,5-trimethoxyphenylpropene	cis-isoasarone	COc1cc(OC)c(\\C=C/C)cc1OC	(Z)-asarone	InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5-	1,2,4-trimethoxy-5-[(1Z)-prop-1-en-1-yl]benzene	RKFAZBXYICVSKP-WAYWQWQTSA-N	C12H16O3	(Z)-1,2,4-trimethoxy-5-(1-propenyl)benzene	cis-isoelemicin		chebi:78308		kegg	C10430;	;formula	208.25360	C12H16O3;	;cas	5273-86-9;	;reaxys	1910605;	;knapsack	C00002715;	;pmid	21563811	20460763	21621011	20460873	22512081	17405096	22306244	24066702
chebi:66001				hamacanthin B		InChI=1S/C20H14Br2N4O/c21-10-1-3-12-14(7-23-16(12)5-10)18-9-25-20(27)19(26-18)15-8-24-17-6-11(22)2-4-13(15)17/h1-8,18,23-24H,9H2,(H,25,27)/t18-/m1/s1	C20H14Br2N4O	MYXLDFYXMNSXDR-GOSISDBHSA-N	(5S)-3,5-bis(6-bromo-1H-indol-3-yl)-5,6-dihydro-2(1H)-pyrazinone	Brc1ccc2c(c[nH]c2c1)[C@H]1CNC(=O)C(=N1)c1c[nH]c2cc(Br)ccc12	486.15900		chebi:66000		cas	160098-93-1;	;pmid	11846695	17253840	7807127;	;formula	C20H14Br2N4O;	;reaxys	9088915
chebi:121665				4-[4-(2-quinoxalinyl)phenoxy]benzene-1,2-dicarbonitrile		C22H12N4O	InChI=1S/C22H12N4O/c23-12-16-7-10-19(11-17(16)13-24)27-18-8-5-15(6-9-18)22-14-25-20-3-1-2-4-21(20)26-22/h1-11,14H	348.358	IAIXMAGERSFZMA-UHFFFAOYSA-N	C1=CC=C2C(=C1)N=CC(=N2)C3=CC=C(C=C3)OC4=CC(=C(C=C4)C#N)C#N		chebi:35618		lincs	LSM-33108;	;formula	C22H12N4O
chebi:107782				4-[[2-[2-(4-morpholinyl)-2-oxoethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione		407.420	C22H21N3O5	InChI=1S/C22H21N3O5/c26-20(24-10-12-29-13-11-24)15-30-19-9-5-4-6-16(19)14-18-21(27)23-25(22(18)28)17-7-2-1-3-8-17/h1-9,14H,10-13,15H2,(H,23,27)	C1COCCN1C(=O)COC2=CC=CC=C2C=C3C(=O)NN(C3=O)C4=CC=CC=C4	MRLJBASOVPJJIA-UHFFFAOYSA-N		chebi:35618		lincs	LSM-19159;	;formula	C22H21N3O5
chebi:51355				phenoxymethylpenicillin(1-)		2,2-dimethyl-6beta-[(phenoxyacetyl)amino]penam-3alpha-carboxylate	349.38266	InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1	C16H17N2O5S	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O	BPLBGHOLXOTWMN-MBNYWOFBSA-M		chebi:51356		beilstein	3916461;	;formula	C16H17N2O5S
chebi:128140				LSM-39695		C23H24FN3O3	PXSSOCWCVDYTEO-TUNNFDKTSA-N	409.454	InChI=1S/C23H24FN3O3/c1-2-3-15-4-6-16(7-5-15)22-19-12-26(13-21(29)27(19)20(22)14-28)23(30)25-18-10-8-17(24)9-11-18/h2-11,19-20,22,28H,12-14H2,1H3,(H,25,30)/t19-,20+,22+/m0/s1	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F				lincs	LSM-39695;	;formula	C23H24FN3O3
chebi:80432				Malvidin-3-(p-coumaroyl)-rutinoside-5-glucoside		947.86190	C44H51O23	COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)\\C=C\\c3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	DGGWHUCHBQNSNH-OQRRKOMRSA-O	InChI=1S/C44H50O23/c1-17-40(67-30(48)9-6-18-4-7-20(46)8-5-18)36(54)39(57)42(61-17)60-16-29-33(51)35(53)38(56)44(66-29)64-27-14-22-23(62-41(27)19-10-25(58-2)31(49)26(11-19)59-3)12-21(47)13-24(22)63-43-37(55)34(52)32(50)28(15-45)65-43/h4-14,17,28-29,32-40,42-45,50-57H,15-16H2,1-3H3,(H2-,46,47,48,49)/p+1/t17-,28+,29+,32+,33+,34-,35-,36-,37+,38+,39+,40-,42+,43+,44+/m0/s1		chebi:71583		kegg	C16296;	;formula	C44H51O23
chebi:118050				2-[(2R,5S,6S)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(2-pyridinylmethyl)acetamide		InChI=1S/C21H24F2N4O4/c22-13-4-6-16(23)18(9-13)27-21(30)26-17-7-5-15(31-19(17)12-28)10-20(29)25-11-14-3-1-2-8-24-14/h1-4,6,8-9,15,17,19,28H,5,7,10-12H2,(H,25,29)(H2,26,27,30)/t15-,17+,19-/m1/s1	UBYVOLAQIVZNTP-HHXXYDBFSA-N	434.437	C21H24F2N4O4	C1C[C@@H]([C@H](O[C@H]1CC(=O)NCC2=CC=CC=N2)CO)NC(=O)NC3=C(C=CC(=C3)F)F				lincs	LSM-29499;	;formula	C21H24F2N4O4
chebi:104588				(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H](CCCCO1)C)[C@@H](C)CO)C	InChI=1S/C27H47N3O4/c1-8-14-29(7)18-26-20(2)17-30(21(3)19-31)27(32)24-16-23(28(5)6)12-13-25(24)34-22(4)11-9-10-15-33-26/h12-13,16,20-22,26,31H,8-11,14-15,17-19H2,1-7H3/t20-,21+,22+,26-/m1/s1	KFCLPYACNRFGCM-FYBXHKAZSA-N	477.681	C27H47N3O4		chebi:24995		lincs	LSM-15951;	;formula	C27H47N3O4
chebi:62725				4-methoxyglucobrassicin(1-)		C17H21N2O10S2	1-S-[2-(4-methoxy-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose	COc1cccc2[nH]cc(CC(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=NOS([O-])(=O)=O)c12	4-methoxyglucobrassicin anion	IIAGSABLXRZUSE-UFRBAHOGSA-M	477.48600	InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/p-1/t11-,14-,15+,16-,17+/m1/s1		chebi:24796		kegg	C08423;	;formula	C17H21N2O10S2;	;cas	83327-21-3;	;reaxys	5466754;	;knapsack	C00000128;	;metacyc	4-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE
chebi:99820				LSM-11199		C23H26ClN3O4	InChI=1S/C23H26ClN3O4/c24-16-4-1-3-15(11-16)12-27-19-13-26-18(5-2-6-20(26)29)22(27)21(17(19)14-28)23(30)25-7-9-31-10-8-25/h1-6,11,17,19,21-22,28H,7-10,12-14H2/t17-,19-,21+,22+/m1/s1	JHNJYMNWNCZPKL-IVOMFYJKSA-N	C1COCCN1C(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@@H]2N3CC5=CC(=CC=C5)Cl)CO	443.924		chebi:46770		lincs	LSM-11199;	;formula	C23H26ClN3O4
chebi:64111				GR 127935 hydrochloride		C29H32ClN5O3	InChI=1S/C29H31N5O3.ClH/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34;/h5-12,17-18H,13-16H2,1-4H3,(H,31,35);1H	GR127935 hydrochloride	N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxamide hydrochloride	534.04900	SRVVUYIJVBLEJI-UHFFFAOYSA-N	4-[2-methoxy-5-({[2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]carbonyl}amino)phenyl]-1-methylpiperazin-1-ium chloride	Cl.COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CCN(C)CC1				reaxys	8530522;	;formula	C29H32ClN5O3
chebi:23652				dextrins				chebi:37163		
chebi:115052				4-chloro-N-[4-[3-(methylthio)anilino]-4-oxobutyl]benzamide		InChI=1S/C18H19ClN2O2S/c1-24-16-5-2-4-15(12-16)21-17(22)6-3-11-20-18(23)13-7-9-14(19)10-8-13/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,20,23)(H,21,22)	C18H19ClN2O2S	ZCPJAOYUQGQPHZ-UHFFFAOYSA-N	CSC1=CC=CC(=C1)NC(=O)CCCNC(=O)C2=CC=C(C=C2)Cl	362.875				lincs	LSM-26514;	;formula	C18H19ClN2O2S
chebi:73678				tobramycin(5+)		(1S,2S,3R,4S,6R)-4,6-diazaniumyl-3-[(2,6-diazaniumyl-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyl)oxy]-2-hydroxycyclohexyl 3-azaniumyl-3-deoxy-alpha-D-glucopyranoside	InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/p+5/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1	tobramycin	472.55420	[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O	NLVFBUXFDBBNBW-PBSUHMDJSA-S	C18H42N5O9				formula	C18H42N5O9
chebi:103074				(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)OC)C(=O)N(C)C	InChI=1S/C29H35N3O4S/c1-29(2,3)37(35)32-18-22-17-24(28(34)31(4)5)30-27(26(22)25(32)13-14-33)21-11-7-9-19(15-21)20-10-8-12-23(16-20)36-6/h7-12,15-17,25,33H,13-14,18H2,1-6H3/t25-,37-/m1/s1	C29H35N3O4S	FLZDWOWASDTEHK-TWEZTRHFSA-N	521.673				lincs	LSM-14419;	;formula	C29H35N3O4S
chebi:117585				2-[(1S,3R,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		417.499	C22H31N3O5	CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCC4	InChI=1S/C22H31N3O5/c1-25(2)20(27)11-15-10-17-16-9-14(24-22(28)23-13-5-3-4-6-13)7-8-18(16)30-21(17)19(12-26)29-15/h7-9,13,15,17,19,21,26H,3-6,10-12H2,1-2H3,(H2,23,24,28)/t15-,17-,19+,21+/m1/s1	ZQPIRYHZQRYESG-DOSUHQCWSA-N				lincs	LSM-29034;	;formula	C22H31N3O5
chebi:88711				DG(14:1(9Z)/22:4(7Z,10Z,13Z,16Z)/0:0)		1-Myristoleoyl-2-adrenoyl-sn-glycerol	Diacylglycerol	Diglyceride	Diacylglycerol(14:1/22:4)	PVIFENQCGOXOHK-ADJKREHHSA-N	C39H66O5	DG(14:1/22:4)	InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h10-13,16-17,19-20,22,24,37,40H,3-9,14-15,18,21,23,25-36H2,1-2H3/b12-10-,13-11-,17-16-,20-19-,24-22-/t37-/m0/s1	DG(36:5)	DAG(14:1/22:4)	DG(14:1n5/22:4n6)	DAG(14:1w5/22:4w6)	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	Diacylglycerol(36:5)	DAG(36:5)	614.940	DAG(14:1n5/22:4n6)	DG(14:1w5/22:4w6)	Diacylglycerol(14:1w5/22:4w6)	Diacylglycerol(14:1n5/22:4n6)	(2S)-1-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate		chebi:18035		hmdb	HMDB07060;	;pmid	20671299;	;formula	C39H66O5
chebi:76548				(11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-CoA		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-oxo-(11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA	IRVMODBKXAVSDS-UGUUHRENSA-N	(11Z,14Z,17Z,20Z)-3-ketohexacosatetraenoyl-coenzyme A	InChI=1S/C47H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h8-9,11-12,14-15,17-18,33-34,36,40-42,46,58-59H,4-7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/b9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1	(11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-coenzyme A	3-keto-(11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(11Z,14Z,17Z,20Z)-3-oxohexacosa-11,14,17,20-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	1152.12900	(11Z,14Z,17Z,20Z)-3-ketohexacosatetraenoyl-CoA	C47H76N7O18P3S		chebi:15489	chebi:61910	chebi:51006		formula	C47H76N7O18P3S
chebi:64143				depudecin		(1S,3E,6S)-1,2:5,6-dianhydro-3,4-dideoxy-1-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxyprop-2-en-1-yl]-D-threo-hex-3-enitol	4,5:8,9-dianhydro-1,2,6,7,11-pentadeoxy-D-threo-D-ido-undeca-1,6-dienitol	212.24230	[H][C@]1(O[C@H]1\\C=C\\[C@@H]1O[C@@]1([H])[C@H](O)C=C)[C@@H](C)O	(1R)-1-{(2S,3S)-3-[(E)-2-{(2S,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl}ethenyl]oxiran-2-yl}prop-2-en-1-ol	InChI=1S/C11H16O4/c1-3-7(13)11-9(15-11)5-4-8-10(14-8)6(2)12/h3-13H,1H2,2H3/b5-4+/t6-,7-,8+,9+,10+,11+/m1/s1	(-)-depudecin	DLVJMFOLJOOWFS-INMLLLKOSA-N	C11H16O4				cas	139508-73-9;	;pmid	1500354	1731795	10737176	12623206	19737099	9520369	9520362	9383455	8845831	11562279;	;formula	C11H16O4;	;reaxys	6803701
chebi:103344				1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C32H49N5O5	YBLKRDGTGIUFGT-RZDWVWPCSA-N	583.763	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	InChI=1S/C32H49N5O5/c1-22(2)34-32(40)35-27-10-11-29-28(17-27)31(39)37(24(4)21-38)18-23(3)30(41-16-8-7-9-25(5)42-29)20-36(6)19-26-12-14-33-15-13-26/h10-15,17,22-25,30,38H,7-9,16,18-21H2,1-6H3,(H2,34,35,40)/t23-,24+,25+,30+/m0/s1		chebi:24995		lincs	LSM-14688;	;formula	C32H49N5O5
chebi:36291				orthotellurate(3-)		226.62022	H3TeO6(3-)	InChI=1S/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-3	[H]O[Te]([O-])([O-])([O-])(O[H])O[H]	H3O6Te	[TeO3(OH)3](3-)	trihydrogen orthotellurate	trihydroxidotrioxidotellurate(3-)	FXADMRZICBQPQY-UHFFFAOYSA-K				gmelin	324850;	;formula	H3O6Te
chebi:91683				LSM-1524		CC12CCC(=O)C=C1CC(C3C24C(O4)CC5(C3CCC56CCC(=O)O6)C)C(=O)OC	C24H30O6	JUKPWJGBANNWMW-UHFFFAOYSA-N	InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3	414.492		chebi:26766		lincs	LSM-1524;	;formula	C24H30O6
chebi:83560				alpha-glucuronosylceramide		InChI=1S/C45H87NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(47)36(35-55-45-41(51)39(49)40(50)42(56-45)44(53)54)46-43(52)38(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-42,45,47-51H,3-35H2,1-2H3,(H,46,52)(H,53,54)/t36-,37+,38+,39-,40-,41+,42-,45-/m0/s1	802.17300	(2S,3R)-3-hydroxy-2-{[(2R)-2-hydroxynonadecanoyl]amino}icosyl alpha-D-glucopyranosiduronic acid	UCKDWANVYDOPEV-SVYNEFFASA-N	C45H87NO10	CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCC		chebi:62941		pmid	15791258	21157038;	;formula	C45H87NO10;	;reaxys	12690663
chebi:126720				(2S,3S)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		QJCPDZQSNHMPQE-SBZVUBOMSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	C31H39N3O3	InChI=1S/C31H39N3O3/c1-22-18-34(23(2)21-35)31(36)27-12-9-13-28(32(3)4)30(27)37-29(22)20-33(5)19-24-14-16-26(17-15-24)25-10-7-6-8-11-25/h6-17,22-23,29,35H,18-21H2,1-5H3/t22-,23-,29+/m0/s1	501.661				lincs	LSM-38283;	;formula	C31H39N3O3
chebi:132015				S-dodecanoyl-4'-phosphopantetheine(2-)		C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCCCCCC	InChI=1S/C23H45N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-20(27)35-17-16-24-19(26)14-15-25-22(29)21(28)23(2,3)18-33-34(30,31)32/h21,28H,4-18H2,1-3H3,(H,24,26)(H,25,29)(H2,30,31,32)/p-2/t21-/m0/s1	S-lauroyl-4'-phosphopantetheine(2-)	C23H43N2O8PS	MVHUOSAYFQKAMT-NRFANRHFSA-L	538.637	N-[2-(dodecanoylsulfanyl)ethyl]-N(3)-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-beta-alaninamide	dodecanoyl-4'-phosphopantetheine(2-)	lauroyl-4'-phosphopantetheine(2-)	dodecanoyl-4'-phosphopantetheine		chebi:132023		pmid	18799520;	;formula	C23H43N2O8PS
chebi:118911				N-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-1-phenylmethanesulfonamide		MDKMCQYBVAECJP-ZNMIVQPWSA-N	C1C[C@H]([C@@H](O[C@@H]1CCN)CO)NS(=O)(=O)CC2=CC=CC=C2	C15H24N2O4S	328.429	InChI=1S/C15H24N2O4S/c16-9-8-13-6-7-14(15(10-18)21-13)17-22(19,20)11-12-4-2-1-3-5-12/h1-5,13-15,17-18H,6-11,16H2/t13-,14+,15-/m0/s1				lincs	LSM-30360;	;formula	C15H24N2O4S
chebi:86126				fast yellow		disodium 2-amino-5-((4-sulphonatophenyl)azo)benzenesulphonate	Lacquer Yellow T	Acilan Yellow Extra	E105	C.I. Acid Yellow 9	InChI=1S/C12H11N3O6S2.2Na/c13-11-6-3-9(7-12(11)23(19,20)21)15-14-8-1-4-10(5-2-8)22(16,17)18;;/h1-7H,13H2,(H,16,17,18)(H,19,20,21);;/q;2*+1/p-2/b15-14+;;	disodium 2-amino-5-((4-sulfophenyl)azo)benzenesulfonate	fast yellow extra	Wool Yellow G	Aniline Yellow	acetyl yellow	Cilefa Yellow R	Kiton Yellow Extra	fast yellow G	Fast Yellow S	Acid Yellow Geigy	Yellow acid	Acid Yellow AT	Fast Yellow AB	disodium 2-amino-5-[(E)-(4-sulfonatophenyl)diazenyl]benzenesulfonate	C.I. 13015	disodium 4-aminoazobenzene-3,4'-disulfonate	FPVGTPBMTFTMRT-NSKUCRDLSA-L	Amacid Yellow RG	[Na+].[Na+].Nc1ccc(cc1S([O-])(=O)=O)\\N=N\\c1ccc(cc1)S([O-])(=O)=O	C12H9N3Na2O6S2	Golden Yellow Ruaf	Fast Yellow Y	acid yellow 9	401.32600	Yellow Fast	Hexacol Acid Yellow G	C.I. Food Yellow 2	Food Yellow 2				cas	2706-28-7;	;formula	C12H9N3Na2O6S2
chebi:106385				(2S,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C27H36FN3O4/c1-18-14-31(19(2)17-32)27(33)24-12-22(21-5-4-6-23(28)11-21)13-29-26(24)35-25(18)16-30(3)15-20-7-9-34-10-8-20/h4-6,11-13,18-20,25,32H,7-10,14-17H2,1-3H3/t18-,19+,25+/m0/s1	IPGCYDACBMVSLM-OSWQYVSFSA-N	C27H36FN3O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@@H]1CN(C)CC4CCOCC4)[C@H](C)CO	485.592				lincs	LSM-17744;	;formula	C27H36FN3O4
chebi:92758				N-[3-cyano-4-[(4-methylphenyl)thio]phenyl]-4-fluorobenzamide		InChI=1S/C21H15FN2OS/c1-14-2-9-19(10-3-14)26-20-11-8-18(12-16(20)13-23)24-21(25)15-4-6-17(22)7-5-15/h2-12H,1H3,(H,24,25)	C21H15FN2OS	CC1=CC=C(C=C1)SC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C#N	PXMCLQNRPDARBK-UHFFFAOYSA-N	362.422		chebi:22702		lincs	LSM-2954;	;formula	C21H15FN2OS
chebi:2368				abyssinone V		InChI=1S/C25H28O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-12,22,26-27,29H,7-8,13H2,1-4H3/t22-/m0/s1	(2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-one	Abyssinone-V	CC(C)=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1	LQHKFMYWTKORCE-QFIPXVFZSA-N	Abyssinone V	C25H28O5	408.48680		chebi:38739		kegg	C09319;	;formula	C25H28O5;	;lipid_maps_instance	LMPK12140275;	;cas	77263-11-7;	;pmid	11140607	18171023;	;knapsack	C00000936
chebi:8900				Rotundifolone		C10H14O2	AKASWINDKIEEBO-ZJUUUORDSA-N	166.217	Rotundifolone	CC(C)=C1CC[C@]2(C)O[C@@H]2C1=O	Lippione	InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3/t9-,10+/m1/s1				cas	3564-96-3;	;kegg	C09896;	;knapsack	C00003058;	;formula	C10H14O2
chebi:92409				N,N'-bis(diphenylmethyl)ethane-1,2-diamine		DTZDSNQYNPNCPK-UHFFFAOYSA-N	392.536	C1=CC=C(C=C1)C(C2=CC=CC=C2)NCCNC(C3=CC=CC=C3)C4=CC=CC=C4	InChI=1S/C28H28N2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)29-21-22-30-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27-30H,21-22H2	C28H28N2				lincs	LSM-2507;	;formula	C28H28N2
chebi:117339				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C24H32N2O5	C1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	428.522	InChI=1S/C24H32N2O5/c27-14-21-24-19(12-17(30-21)13-23(29)26-8-2-1-3-9-26)18-11-16(6-7-20(18)31-24)25-22(28)10-15-4-5-15/h6-7,11,15,17,19,21,24,27H,1-5,8-10,12-14H2,(H,25,28)/t17-,19+,21+,24-/m0/s1	LQLAETCVZWZFIB-FCMRVMJTSA-N				lincs	LSM-28788;	;formula	C24H32N2O5
chebi:84078				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-alpha-Kdo-(2->6)-(de-O-acylated lipid A)		C154H283N6O78P5	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-(5R)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->5)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranonosyl-(2->6)-2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-[hydroxy(phosphonooxy)phosphoryl]-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-1-O-[{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-alpha-D-glucopyranose	3621.75700	InChI=1S/C154H283N6O78P5/c1-9-15-21-27-33-39-40-46-52-58-64-70-110(180)214-95(68-62-56-50-44-37-31-25-19-13-5)78-112(182)223-138-116(160-108(178)77-94(67-61-55-49-43-36-30-24-18-12-4)213-109(179)69-63-57-51-45-38-32-26-20-14-6)144(209-88-105-120(186)137(222-111(181)76-93(172)66-60-54-48-42-35-29-23-17-11-3)115(147(220-105)236-243(207,208)238-241(203,204)212-74-72-156)159-107(177)75-92(171)65-59-53-47-41-34-28-22-16-10-2)221-106(136(138)234-242(205,206)237-239(198,199)200)89-210-154(153(196)197)79-96(173)131(133(233-154)99(176)82-163)225-151-129(195)140(230-152-143(232-145-113(157-90(7)169)121(187)117(183)100(83-164)215-145)141(235-240(201,202)211-73-71-155)127(193)130(224-152)97(174)80-161)142(132(226-151)98(175)81-162)231-149-126(192)124(190)135(104(87-168)219-149)228-150-128(194)139(119(185)102(85-166)217-150)229-146-114(158-91(8)170)122(188)134(103(86-167)218-146)227-148-125(191)123(189)118(184)101(84-165)216-148/h92-106,113-152,161-168,171-176,183-195H,9-89,155-156H2,1-8H3,(H,157,169)(H,158,170)(H,159,177)(H,160,178)(H,196,197)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H2,198,199,200)/t92-,93-,94-,95-,96-,97+,98+,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116-,117-,118+,119+,120-,121-,122-,123+,124-,125-,126-,127-,128-,129+,130-,131-,132-,133-,134-,135-,136-,137-,138-,139+,140-,141+,142-,143+,144-,145-,146+,147-,148+,149+,150+,151+,152-,154-/m1/s1	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->4)-[alpha-D-GlcNAc-(1->2)-3-PEA-L-alpha-D-Hep-(1->3)]-L-alpha-D-Hep-(1->5)-alpha-Kdo-(2->6)-(de-O-acylated lipid A)	LDBQQZIXDURNAB-UVLYAJBKSA-N	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(=O)OP(O)(O)=O		chebi:25051	chebi:87659		pmid	24013955;	;formula	C154H283N6O78P5
chebi:115353				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4	552.687	C29H36N4O5S	GRFOSLOREGQSPJ-TYPXCFOJSA-N	InChI=1S/C29H36N4O5S/c1-21-17-33(18-24-10-8-9-15-30-24)22(2)20-38-27-14-13-23(31-39(35,36)25-11-6-5-7-12-25)16-26(27)29(34)32(3)19-28(21)37-4/h5-16,21-22,28,31H,17-20H2,1-4H3/t21-,22+,28-/m0/s1		chebi:24995		lincs	LSM-26810;	;formula	C29H36N4O5S
chebi:50695				monobactam		monobactams		chebi:27933		formula	
chebi:121273				N-[2-(1-cyclohexenyl)ethyl]-4-[methyl(methylsulfonyl)amino]benzamide		CN(C1=CC=C(C=C1)C(=O)NCCC2=CCCCC2)S(=O)(=O)C	InChI=1S/C17H24N2O3S/c1-19(23(2,21)22)16-10-8-15(9-11-16)17(20)18-13-12-14-6-4-3-5-7-14/h6,8-11H,3-5,7,12-13H2,1-2H3,(H,18,20)	336.451	IPJNOVSANLGMHE-UHFFFAOYSA-N	C17H24N2O3S		chebi:35358		lincs	LSM-32716;	;formula	C17H24N2O3S
chebi:17633		chebi:14380	chebi:14376	chebi:24445	chebi:5565	chebi:42747		guanosine 3',5'-bis(diphosphate)		InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1	Guanosine 5'-diphosphate,3'-diphosphate	guanosine 3',5'-bis(trihydrogen diphosphate)	603.16052	BUFLLCUFNHESEH-UUOKFMHZSA-N	Guanosine 3'-diphosphate 5'-diphosphate	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H]1O	GUANOSINE-5',3'-TETRAPHOSPHATE	C10H17N5O17P4	Guanosine 3',5'-bis(diphosphate)		chebi:37124		drugbank	DB04022;	;pdbechem	G4P;	;kegg	C01228;	;formula	C10H17N5O17P4
chebi:34702				Diethylstilbestrol monomethyl ether		CC\\C(c1ccc(O)cc1)=C(\\CC)c1ccc(OC)cc1	282.377	CKMDPZMWUZDKAI-VHEBQXMUSA-N	Mestilbol	InChI=1S/C19H22O2/c1-4-18(14-6-10-16(20)11-7-14)19(5-2)15-8-12-17(21-3)13-9-15/h6-13,20H,4-5H2,1-3H3/b19-18+	Diethylstilbestrol monomethyl ether	C19H22O2				cas	7773-60-6;	;kegg	C14551;	;formula	C19H22O2
chebi:112438				(2R)-N2-[2-(4-bicyclo[2.2.1]heptanyl)ethyl]-N1-[(2R,3R)-3-methyl-1-(methylamino)pentan-2-yl]hexane-1,2-diamine		351.614	InChI=1S/C22H45N3/c1-5-7-8-20(16-25-21(17-23-4)18(3)6-2)24-14-13-22-11-9-19(15-22)10-12-22/h18-21,23-25H,5-17H2,1-4H3/t18-,19?,20-,21+,22?/m1/s1	C22H45N3	CCCC[C@H](CN[C@@H](CNC)[C@H](C)CC)NCCC12CCC(C1)CC2	HXWVJOJFQXWXFE-CAQIQVKASA-N				lincs	LSM-23850;	;formula	C22H45N3
chebi:82223				Dipropetryn		255.38300	NPWMZOGDXOFZIN-UHFFFAOYSA-N	CCSc1nc(NC(C)C)nc(NC(C)C)n1	C11H21N5S	InChI=1S/C11H21N5S/c1-6-17-11-15-9(12-7(2)3)14-10(16-11)13-8(4)5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)				cas	4147-51-7;	;kegg	C19101;	;formula	C11H21N5S
chebi:80978				3-Phenylpropionaldoxim		C9H11NO	O\\N=C\\CCc1ccccc1	149.18970	WSTRHGOVAOUOJW-CSKARUKUSA-N	InChI=1S/C9H11NO/c11-10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8,11H,4,7H2/b10-8+				kegg	C17236;	;formula	C9H11NO
chebi:72736				lysophosphatidylcholine 15:0		LPC 15:0	1-pentadecanoyl-GPC	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	PC 15:0_0.0	Lysophosphatidylcholine(15:0)	C23H48NO7P	LysoPC(15:0)	481.3168	LPC(15:0)		chebi:60479		pmid	22882828;	;formula	C23H48NO7P
chebi:71830				phosphatidylethanolamine O-30:5 zwitterion		PE O-30:5	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	C35H62NO7P	phosphatidylethanolamine(O-30:5)	639.8430	PE(O-30:5)		chebi:68488		formula	C35H62NO7P
chebi:68752				chaetoglobosin Fex		C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\\C=C\\C[C@H](C)\\C=C(C)\\C(=O)[C@@H](O)CCC2=O)[C@H](O)C1=C	(3S,3aR,4S,6S,6aR,7E,10S,11E,14S,17aR)-6,14-dihydroxy-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-5-methylidene-3,3a,4,5,6,6a,9,10,15,16-decahydro-1H-cyclotrideca[d]isoindole-1,13,17(2H,14H)-trione	UFMHUKPYQLJSOB-ILEFKYORSA-N	530.65450	C32H38N2O5	InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19,23,25-26,28,30,33,35,38H,4,8,12-13,15H2,1-3H3,(H,34,39)/b10-7+,18-14+/t17-,19+,23-,25-,26-,28-,30+,32+/m0/s1				ctx	c6155;	;pmid	20225834;	;formula	C32H38N2O5;	;reaxys	6359976
chebi:80375				Anthracene cis-1,2-dihydrodiol		UJETWGFPSGKAAS-UONOGXRCSA-N	C14H12O2	cis-1,2-Anthracenediol	212.24390	O[C@H]1C=Cc2cc3ccccc3cc2[C@H]1O	InChI=1S/C14H12O2/c15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)16/h1-8,13-16H/t13-,14+/m0/s1				kegg	C16203;	;formula	C14H12O2
chebi:67719				7,8-Epoxyfurospongin-1, (rel)-		C21H30O4	AUEKROIOGGQZNX-ZXNZYJFHSA-N	rel-(2R,4S)-7-(3-Furyl)-1-{(2R,3R)-3-[2-(3-furyl)ethyl]-2-methyl-2-oxiranyl}-4-methyl-2-heptanol	C[C@@H](CCCc1ccoc1)C[C@@H](O)C[C@]1(C)O[C@@H]1CCc1ccoc1	346.46050	InChI=1S/C21H30O4/c1-16(4-3-5-17-8-10-23-14-17)12-19(22)13-21(2)20(25-21)7-6-18-9-11-24-15-18/h8-11,14-16,19-20,22H,3-7,12-13H2,1-2H3/t16-,19+,20+,21-/m0/s1		chebi:2571		chemspider	27025526;	;pmid	21548580;	;formula	C21H30O4
chebi:112047				N-[(4S,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide		JWVSYBUNCRQTID-MHPIHPPYSA-N	C28H37FN4O5	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C	528.617	InChI=1S/C28H37FN4O5/c1-18-14-33(26(34)16-31(3)4)19(2)17-38-24-12-11-22(30-27(35)20-7-9-21(29)10-8-20)13-23(24)28(36)32(5)15-25(18)37-6/h7-13,18-19,25H,14-17H2,1-6H3,(H,30,35)/t18-,19-,25-/m0/s1		chebi:24995		lincs	LSM-23460;	;formula	C28H37FN4O5
chebi:128083				4-[[[(2R,3S)-8-[[cyclopropyl(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C28H35N3O6	InChI=1S/C28H35N3O6/c1-17-13-31(18(2)16-32)27(34)23-12-22(29-26(33)20-8-9-20)10-11-24(23)37-25(17)15-30(3)14-19-4-6-21(7-5-19)28(35)36/h4-7,10-12,17-18,20,25,32H,8-9,13-16H2,1-3H3,(H,29,33)(H,35,36)/t17-,18-,25-/m0/s1	KUULAZFVSMPUFO-RPPIVITFSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	509.595		chebi:22723		lincs	LSM-39639;	;formula	C28H35N3O6
chebi:71403				8-oxo-dAMP		C10H14N5O7P	InChI=1S/C10H14N5O7P/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H2,11,12,13)(H2,18,19,20)/t4-,5+,6+/m0/s1	Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c(=O)[nH]c12	347.22120	8-oxo-2'-deoxyadenosine-5'-phosphate	2'-deoxy-8-oxo-8-hydroadenosine 5'-(dihydrogen phosphate)	2'-deoxy-8-oxoadenosine-5'-phosphate	QFGWDFAYOAGQDH-KVQBGUIXSA-N		chebi:37036		reaxys	8869265;	;formula	C10H14N5O7P
chebi:130962				1-[(1R,2aS,8bS)-4-(2-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone		C22H23FN2O4S	ZYQPXGZEYFFOJA-DXIQSLLYSA-N	C1CC1CC(=O)N2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@@H]2CO)S(=O)(=O)C5=CC=CC=C5F	InChI=1S/C22H23FN2O4S/c23-16-6-2-4-8-20(16)30(28,29)24-12-18-22(15-5-1-3-7-17(15)24)19(13-26)25(18)21(27)11-14-9-10-14/h1-8,14,18-19,22,26H,9-13H2/t18-,19+,22+/m1/s1	430.494				lincs	LSM-42510;	;formula	C22H23FN2O4S
chebi:33994				(1R)-Hydroxy-(2R)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene		C15H17NO4S	InChI=1S/C15H17NO4S/c1-9(17)16-12(15(19)20)8-21-13-7-6-10-4-2-3-5-11(10)14(13)18/h2-7,12-14,18H,8H2,1H3,(H,16,17)(H,19,20)/t12-,13+,14+/m0/s1	UPBOCTGEVBXZNT-BFHYXJOUSA-N	CC(=O)N[C@@H](CS[C@@H]1C=Cc2ccccc2[C@H]1O)C(O)=O	(1R)-Hydroxy-(2R)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene	307.366		chebi:51569		kegg	C14796;	;formula	C15H17NO4S
chebi:84326				cholesteryl heptadecanoate		17:0 Cholesteryl ester	CCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C	PPQNZVDOBYGOLY-BFGJSWSOSA-N	639.08890	C44H78O2	InChI=1S/C44H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-42(45)46-37-29-31-43(5)36(33-37)25-26-38-40-28-27-39(35(4)23-21-22-34(2)3)44(40,6)32-30-41(38)43/h25,34-35,37-41H,7-24,26-33H2,1-6H3/t35-,37+,38+,39-,40+,41+,43+,44-/m1/s1	CE(17:0)	(3beta)-cholest-5-en-3-yl heptadecanoate		chebi:17002		pmid	7952108	2339790	2584344	8077850;	;hmdb	HMDB60059;	;reaxys	6547818;	;formula	C44H78O2;	;lipid_maps_instance	LMST01020026
chebi:103950				N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(1-methyl-5-tetrazolyl)thio]ethanamine		MWVFSBOSJAKLQG-UHFFFAOYSA-N	C12H16BrN5OS	InChI=1S/C12H16BrN5OS/c1-18-12(15-16-17-18)20-6-5-14-8-9-7-10(13)3-4-11(9)19-2/h3-4,7,14H,5-6,8H2,1-2H3	CN1C(=NN=N1)SCCNCC2=C(C=CC(=C2)Br)OC	358.258				lincs	LSM-15303;	;formula	C12H16BrN5OS
chebi:17248		chebi:2207	chebi:20738	chebi:12222		6-lactoyl-5,6,7,8-tetrahydropterin		239.23142	C9H13N5O3	6-lactoyl-5,6,7,8-tetrahydropterin	6-1'-Oxo-2'-hydroxypropyl tetrahydropterin	InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,12,15H,2H2,1H3,(H4,10,11,13,14,17)	HKCYZTKHPLJZDR-UHFFFAOYSA-N	CC(O)C(=O)C1CNc2nc(N)[nH]c(=O)c2N1	2-amino-6-(2-hydroxypropanoyl)-5,6,7,8-tetrahydropteridin-4(3H)-one	6-Lactoyl-5,6,7,8-tetrahydropterin	2-amino-6-lactoyl-5,6,7,8-tetrahydropteridin-4(3H)-one	6-Lactoyltetrahydropterin				cas	33405-80-0;	;kegg	C04244;	;formula	C9H13N5O3
chebi:125785				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		UVSCGJDGVAXROK-IQRSPBMWSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	InChI=1S/C37H55N3O6/c1-26-22-40(27(2)25-41)37(43)33-21-31(38-36(42)30-12-7-6-8-13-30)16-19-34(33)46-28(3)11-9-10-20-45-35(26)24-39(4)23-29-14-17-32(44-5)18-15-29/h14-19,21,26-28,30,35,41H,6-13,20,22-25H2,1-5H3,(H,38,42)/t26-,27-,28+,35+/m1/s1	C37H55N3O6	637.851		chebi:24995		lincs	LSM-37354;	;formula	C37H55N3O6
chebi:83749				(2R,3S)-cyproconazole		(2R,3S)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol	291.77600	UFNOUKDBUJZYDE-XHDPSFHLSA-N	C15H18ClN3O	InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3/t11-,15+/m0/s1	C[C@@H](C1CC1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1		chebi:83748		formula	C15H18ClN3O
chebi:88499				DG(16:1(9Z)/20:0/0:0)		Diacylglycerol	DAG(36:1)	Diglyceride	Diacylglycerol(36:1)	DG(16:1/20:0)	Diacylglycerol(16:1/20:0)	C39H74O5	DAG(16:1n7/20:0)	DG(36:1)	DG(16:1w7/20:0)	DG(16:1n7/20:0)	DAG(16:1w7/20:0)	Diacylglycerol(16:1n7/20:0)	623.003	DAG(16:1/20:0)	InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h14,16,37,40H,3-13,15,17-36H2,1-2H3/b16-14-/t37-/m0/s1	1-Palmitoleoyl-2-arachidonyl-sn-glycerol	(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl icosanoate	CJEAOBNZIRDIRB-KDKAWYBRSA-N	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])O	Diacylglycerol(16:1w7/20:0)		chebi:18035		hmdb	HMDB07136;	;pmid	20671299;	;formula	C39H74O5;	;metacyc	DIACYLGLYCEROL
chebi:124131				4,4,4-trifluoro-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO	RKPQTFDXIVHBLJ-QZTZHPFYSA-N	C28H35F3N4O6	580.597	InChI=1S/C28H35F3N4O6/c1-17-14-35(18(2)16-36)26(38)22-13-20(32-25(37)11-12-28(29,30)31)7-10-23(22)41-24(17)15-34(3)27(39)33-19-5-8-21(40-4)9-6-19/h5-10,13,17-18,24,36H,11-12,14-16H2,1-4H3,(H,32,37)(H,33,39)/t17-,18-,24-/m1/s1				lincs	LSM-35573;	;formula	C28H35F3N4O6
chebi:113685				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		InChI=1S/C21H27N5O4/c1-13-11-26(14(2)12-27)21(29)15-5-4-6-16(19(15)30-18(13)10-22-3)25-20(28)17-9-23-7-8-24-17/h4-9,13-14,18,22,27H,10-12H2,1-3H3,(H,25,28)/t13-,14-,18+/m1/s1	TWHSADQACYCNBZ-LBTNJELSSA-N	C21H27N5O4	413.471	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CNC)[C@H](C)CO		chebi:37622		lincs	LSM-25117;	;formula	C21H27N5O4
chebi:96036				N-[[(4R,5S)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@@H](C)CO	InChI=1S/C25H36N4O6S2/c1-18-13-29(19(2)16-30)36(31,32)24-11-10-21(20-8-6-5-7-9-20)12-22(24)35-23(18)14-28(4)37(33,34)25-15-27(3)17-26-25/h8,10-12,15,17-19,23,30H,5-7,9,13-14,16H2,1-4H3/t18-,19+,23-/m1/s1	552.710	CFEPXBTYRQWTEY-SELNLUPBSA-N	C25H36N4O6S2		chebi:35618		lincs	LSM-7415;	;formula	C25H36N4O6S2
chebi:10023		chebi:127308		voriconazole		voriconazol	Vfend	C16H14F3N5O	voriconazole	349.31050	VCZ	(alphaR,betaS)-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol	(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol	InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1	voriconazolum	C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	BCEHBSKCWLPMDN-MGPLVRAMSA-N	(R-(R*,S*))-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol		chebi:38582	chebi:26878		wikipedia	Voriconazole;	;cas	137234-62-9;	;lincs	LSM-5244;	;kegg	D00578	C07622;	;formula	349.31050	C16H14F3N5O;	;patent	US5278175	EP440372;	;beilstein	7694998;	;drugbank	DB00582;	;pmid	23766489	22718362	23527908	24102553	23392902	12940129
chebi:490095		chebi:605090	chebi:4852		esculetin		ILEDWLMCKZNDJK-UHFFFAOYSA-N	esculetin	cichoriin aglycon	esculin aglycon	cichoriin aglucon	178.14150	esculin aglucon	6,7-dihydroxy-2H-chromen-2-one	aesculetin	cichorigenin	6,7-dihydroxycoumarin	Aesculetin	6,7-dihydroxy-2H-1-benzopyran-2-one	C9H6O4	InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H	Oc1cc2ccc(=O)oc2cc1O	Esculetin				lincs	LSM-6624;	;kegg	C09263;	;formula	178.14150	C9H6O4;	;cas	305-01-1;	;pmid	20933534	17316915	20380826	19786087	15387675	18060791;	;knapsack	C00002471;	;reaxys	152788
chebi:33912				mu4-sulfido-quadro-tetracopper(2+)		Cu4S	[Cu4S](2+)	InChI=1S/4Cu.S/q;;2*+1;	mu4-sulfido-quadro-tetracopper(4Cu--Cu)(2+)	[Cu]12[Cu+]3[Cu]4[Cu+]1S234	286.25000	[Cu4(mu4-S)](2+)	PDHLXUWHUCJNCZ-UHFFFAOYSA-N		chebi:33730		gmelin	1972543;	;formula	Cu4S
chebi:118442				1-(1,3-benzodioxol-5-yl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]urea		GZDPKZCGLLNMKC-LGVFNWMJSA-N	C26H32N4O6	InChI=1S/C26H32N4O6/c31-16-24-21(28-26(33)27-18-6-9-22-23(14-18)35-17-34-22)8-7-20(36-24)15-25(32)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-6,9,14,20-21,24,31H,7-8,10-13,15-17H2,(H2,27,28,33)/t20-,21-,24+/m1/s1	C1C[C@H]([C@@H](O[C@H]1CC(=O)N2CCN(CC2)C3=CC=CC=C3)CO)NC(=O)NC4=CC5=C(C=C4)OCO5	496.556				lincs	LSM-29891;	;formula	C26H32N4O6
chebi:109220				3-[2-(cyclohexylamino)-4-(4-methoxyphenyl)-5-thiazolyl]propanoic acid methyl ester		InChI=1S/C20H26N2O3S/c1-24-16-10-8-14(9-11-16)19-17(12-13-18(23)25-2)26-20(22-19)21-15-6-4-3-5-7-15/h8-11,15H,3-7,12-13H2,1-2H3,(H,21,22)	COC1=CC=C(C=C1)C2=C(SC(=N2)NC3CCCCC3)CCC(=O)OC	FLYURFLDYAXJMJ-UHFFFAOYSA-N	C20H26N2O3S	374.499				lincs	LSM-20617;	;formula	C20H26N2O3S
chebi:120848				N-(1,3-benzodioxol-5-yl)-3-(2-furanyl)-2-propenamide		InChI=1S/C14H11NO4/c16-14(6-4-11-2-1-7-17-11)15-10-3-5-12-13(8-10)19-9-18-12/h1-8H,9H2,(H,15,16)	LNNIKLNELUQODG-UHFFFAOYSA-N	C14H11NO4	257.242	C1OC2=C(O1)C=C(C=C2)NC(=O)C=CC3=CC=CO3				lincs	LSM-32291;	;formula	C14H11NO4
chebi:89335				DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(11Z)/0:0)		Diacylglycerol(22:6w3/18:1w7)	Diacylglycerol	Diglyceride	Diacylglycerol(22:6/18:1)	667.015	Diacylglycerol(40:7)	C43H70O5	DAG(22:6w3/18:1w7)	DAG(40:7)	QFILWJZAISMBNU-MNIJWQJWSA-N	(2S)-3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	DG(22:6/18:1)	DG(40:7)	1-Docosahexaenoyl-2-vaccenoyl-sn-glycerol	DG(22:6w3/18:1w7)	Diacylglycerol(22:6n3/18:1n7)	InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,25,27,31,33,41,44H,3-4,6,8-10,12,15,18,20,23-24,26,28-30,32,34-40H2,1-2H3/b7-5-,13-11-,16-14-,19-17-,22-21-,27-25-,33-31-/t41-/m0/s1	O(C[C@](CO)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])C(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	DG(22:6n3/18:1n7)	DAG(22:6n3/18:1n7)	DAG(22:6/18:1)		chebi:18035		hmdb	HMDB07768;	;pmid	20671299;	;formula	C43H70O5
chebi:97960				N-[(2R,4aR,12aR)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxyacetamide		InChI=1S/C28H33N3O6/c1-30-23-9-8-21(14-27(33)31-12-11-18-5-3-4-6-19(18)15-31)37-25(23)16-36-24-10-7-20(13-22(24)28(30)34)29-26(32)17-35-2/h3-7,10,13,21,23,25H,8-9,11-12,14-17H2,1-2H3,(H,29,32)/t21-,23-,25+/m1/s1	C28H33N3O6	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)COC)CC(=O)N4CCC5=CC=CC=C5C4	HUCZTLCWVGQLCW-PFATUAPWSA-N	507.579				lincs	LSM-9339;	;formula	C28H33N3O6
chebi:100834				N-[(2S,3S,6S)-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(3-pyridinyl)acetamide		InChI=1S/C20H30N6O3/c1-25(2)12-16-13-26(24-23-16)9-7-17-5-6-18(19(14-27)29-17)22-20(28)10-15-4-3-8-21-11-15/h3-4,8,11,13,17-19,27H,5-7,9-10,12,14H2,1-2H3,(H,22,28)/t17-,18-,19+/m0/s1	402.491	C20H30N6O3	NKPFHNDONDWVBL-GBESFXJTSA-N	CN(C)CC1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)CC3=CN=CC=C3				lincs	LSM-12208;	;formula	C20H30N6O3
chebi:94090				(3S,3'S,4'R,6'S,8'R,8'aR)-5-[3-(carbamoylamino)prop-1-ynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenyl-N-prop-2-enyl-8'-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]carboxamide		C=CCNC(=O)[C@H]1[C@@H]2C(=O)O[C@H]([C@H](N2[C@H]([C@@]13C4=C(C=CC(=C4)C#CCNC(=O)N)NC3=O)C5=CC=C(C=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7	InChI=1S/C42H39N5O7/c1-2-21-44-38(49)33-35-39(50)54-36(28-13-7-4-8-14-28)34(27-11-5-3-6-12-27)47(35)37(29-16-18-30(19-17-29)53-24-23-48)42(33)31-25-26(10-9-22-45-41(43)52)15-20-32(31)46-40(42)51/h2-8,11-20,25,33-37,48H,1,21-24H2,(H,44,49)(H,46,51)(H3,43,45,52)/t33-,34-,35-,36+,37+,42-/m1/s1	C42H39N5O7	725.790	BIYGIVFQXZZINW-GRIBLKTHSA-N				lincs	LSM-4696;	;formula	C42H39N5O7
chebi:31614				Flopropione		C9H10O4	Flopropione				cas	2295-58-1;	;kegg	D01259;	;formula	C9H10O4
chebi:95406				(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	InChI=1S/C32H47N3O6/c1-22-17-35(23(2)20-36)32(37)27-16-26(33(4)5)11-13-28(27)41-24(3)9-7-8-14-38-31(22)19-34(6)18-25-10-12-29-30(15-25)40-21-39-29/h10-13,15-16,22-24,31,36H,7-9,14,17-21H2,1-6H3/t22-,23+,24+,31-/m0/s1	WIYHORLWMFSPCL-WLCCTRHUSA-N	569.733	C32H47N3O6		chebi:24995		lincs	LSM-6785;	;formula	C32H47N3O6
chebi:102588				LSM-13935		C1[C@H]2[C@@H]([C@H]([C@H](N2CC3=CC=NC=C3)C4=CC=CC(=O)N41)C(=O)NC5=CC=C(C=C5)C6=CC=CC=C6)CO	QNNNGHWPHFGBDZ-QNEBNACWSA-N	C30H28N4O3	492.569	InChI=1S/C30H28N4O3/c35-19-24-26-18-33-25(7-4-8-27(33)36)29(34(26)17-20-13-15-31-16-14-20)28(24)30(37)32-23-11-9-22(10-12-23)21-5-2-1-3-6-21/h1-16,24,26,28-29,35H,17-19H2,(H,32,37)/t24-,26-,28+,29+/m0/s1				lincs	LSM-13935;	;formula	C30H28N4O3
chebi:94165				2-chloro-N-[(1R)-1-phenylethyl]-4-quinazolinamine		InChI=1S/C16H14ClN3/c1-11(12-7-3-2-4-8-12)18-15-13-9-5-6-10-14(13)19-16(17)20-15/h2-11H,1H3,(H,18,19,20)/t11-/m1/s1	RPGHTMMYAWEOGC-LLVKDONJSA-N	283.756	C[C@H](C1=CC=CC=C1)NC2=NC(=NC3=CC=CC=C32)Cl	C16H14ClN3				lincs	LSM-4783;	;formula	C16H14ClN3
chebi:18891		chebi:34050		1,2-dihydroxy-8-carboxynaphthalene		204.179	InChI=1S/C11H8O4/c12-8-5-4-6-2-1-3-7(11(14)15)9(6)10(8)13/h1-5,12-13H,(H,14,15)	C11H8O4	1,2-Dihydroxy-8-carboxynaphthalene	UACHLBCIWAPMNM-UHFFFAOYSA-N	7,8-Dihydroxy-1-naphthalenecarboxylic acid	OC(=O)c1cccc2ccc(O)c(O)c12	1,2-dihydroxy-8-carboxynaphthalene				cas	162794-82-3;	;um-bbd_compid	c0725;	;kegg	C14093;	;formula	C11H8O4
chebi:69060				6-Hydroxytetrahydro-beta-carboline		Plectocomine	HASNCBJLQYTILW-UHFFFAOYSA-N	188.22580	5-Hydroxytryptoline	C11H12N2O	2,3,4,9-Tetrahydro-1H-pyrido(3,4-b)indol-6-ol	InChI=1S/C11H12N2O/c14-7-1-2-10-9(5-7)8-3-4-12-6-11(8)13-10/h1-2,5,12-14H,3-4,6H2	Oc1ccc2[nH]c3CNCCc3c2c1				chemidplus	0023778349;	;pmid	21939218;	;formula	C11H12N2O
chebi:63625				tenofovir (anhydrous)		C9H14N5O4P	(R)-PMPA	anhydrous tenofovir	tenofovir	tenofovir (anh.)	anh. tenofovir	SGOIRFVFHAKUTI-ZCFIWIBFSA-N	287.21230	({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid	InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1	C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(O)=O				wikipedia	Tenofovir;	;lincs	LSM-5340;	;kegg	D06074;	;hmdb	HMDB14445;	;formula	C9H14N5O4P;	;cas	147127-20-6;	;drugbank	DB00300;	;reaxys	7415378;	;pmid	25017682
chebi:94341				LSM-4992		C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H](C(O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9[C@H](NC(=O)[C@@H]([C@@H](C%10=CC(=C(O4)C=C%10)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O	C66H75Cl2N9O24	InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42?,44-,46-,47+,48-,49+,50+,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1	1449.256	MYPYJXKWCTUITO-VRLGOXIYSA-N		chebi:23449		lincs	LSM-4992;	;formula	C66H75Cl2N9O24
chebi:50885		chebi:46556	chebi:5101		fludrocortisone		fludrocortisona	fludrocortisonum	fludrocortisone	C21H29FO5	380.45036	9ALPHA-FLUOROCORTISOL	InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1	[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C	Fludrocortisone	AAXVEMMRQDVLJB-BULBTXNYSA-N	9-fluoro-11beta,17,21-trihydroxypregn-4-ene-3,20-dione		chebi:36885	chebi:47909		wikipedia	Fludrocortisone;	;beilstein	3014278;	;pdbechem	ZK5;	;kegg	D07967	C07004;	;formula	C21H29FO5	380.45036;	;lipid_maps_instance	LMST02030103;	;cas	127-31-1;	;patent	GB792224	US2852511;	;drugbank	DB00687
chebi:118203				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide		498.636	InChI=1S/C27H34N2O5S/c1-20-7-10-24(11-8-20)35(32,33)28-25-12-9-23(34-26(25)19-30)18-27(31)29-15-13-22(14-16-29)17-21-5-3-2-4-6-21/h2-12,22-23,25-26,28,30H,13-19H2,1H3/t23-,25-,26-/m1/s1	BTASCBMIIFGVQJ-LGPLSSKUSA-N	C27H34N2O5S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4				lincs	LSM-29652;	;formula	C27H34N2O5S
chebi:61573				alpha-D-galactosyl-N-tetradecanoylsphinganine		674.00400	galactose glycosphingolipid	N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxyoctadecan-2-yl]tetradecanamide	alpha-D-galactosyl-N-myristoyldihydrosphingosine	C38H75NO8	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC	SCBSLJVBXYHZPZ-MJXXBSABSA-N	Gal-GSL	InChI=1S/C38H75NO8/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(41)31(30-46-38-37(45)36(44)35(43)33(29-40)47-38)39-34(42)28-26-24-22-20-17-14-12-10-8-6-4-2/h31-33,35-38,40-41,43-45H,3-30H2,1-2H3,(H,39,42)/t31-,32+,33+,35-,36-,37+,38-/m0/s1	alpha-D-galactosyl-N-myristoylsphinganine	alpha-D-galactosyl-N-tetradecanoyldihydrosphingosine		chebi:60451		pmid	10201831	9459022	8735850	9839020	16537470	8593464;	;formula	C38H75NO8;	;reaxys	7322917
chebi:106821				4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	ZPGALQDMRVAORJ-KTIHBUSBSA-N	609.701	C27H42F3N3O7S	InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)41(5,37)38/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19-,20+,24-/m0/s1		chebi:24995		lincs	LSM-18176;	;formula	C27H42F3N3O7S
chebi:113012				1-(3,5-dimethylphenyl)-5-[[4-(4-morpholinyl)anilino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione		WWGDTBSUCNQLMS-UHFFFAOYSA-N	436.529	CC1=CC(=CC(=C1)N2C(=O)C(=CNC3=CC=C(C=C3)N4CCOCC4)C(=O)NC2=S)C	C23H24N4O3S	InChI=1S/C23H24N4O3S/c1-15-11-16(2)13-19(12-15)27-22(29)20(21(28)25-23(27)31)14-24-17-3-5-18(6-4-17)26-7-9-30-10-8-26/h3-6,11-14,24H,7-10H2,1-2H3,(H,25,28,31)				lincs	LSM-24422;	;formula	C23H24N4O3S
chebi:66642				nymphaeol C		C30H36O6	InChI=1S/C30H36O6/c1-17(2)7-6-8-19(5)10-12-21-20(13-14-23(31)29(21)34)26-16-25(33)28-27(36-26)15-24(32)22(30(28)35)11-9-18(3)4/h7,9-10,13-15,26,31-32,34-35H,6,8,11-12,16H2,1-5H3/b19-10+/t26-/m0/s1	SZHDIKOQLFZADP-XBPZWBIKSA-N	(2S)-2-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,4-dihydroxyphenyl}-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one	492.60320	CC(C)=CCC\\C(C)=C\\Cc1c(O)c(O)ccc1[C@@H]1CC(=O)c2c(O1)cc(O)c(CC=C(C)C)c2O		chebi:38742		reaxys	6024890;	;formula	C30H36O6;	;pmid	15974621	14745198
chebi:101986				N-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)CC5CC5	KBKSWHGSXCIXAL-RWYJCYHVSA-N	523.622	InChI=1S/C29H37N3O6/c1-18-13-32(14-20-5-6-20)19(2)16-36-24-10-8-22(12-23(24)29(34)31(3)15-27(18)35-4)30-28(33)21-7-9-25-26(11-21)38-17-37-25/h7-12,18-20,27H,5-6,13-17H2,1-4H3,(H,30,33)/t18-,19-,27+/m0/s1	C29H37N3O6		chebi:24995		lincs	LSM-13347;	;formula	C29H37N3O6
chebi:60435				Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0)		CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC	C54H106NO19P	1D-6-O-(beta-D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyoctadecyl hydrogen phosphate]	mannosylinositol phosphorylceramide D (C24)	InChI=1S/C54H106NO19P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(58)43(60)53(68)55-38(42(59)39(57)34-32-30-28-26-24-16-14-12-10-8-6-4-2)37-71-75(69,70)74-52-49(66)47(64)46(63)48(65)51(52)73-54-50(67)45(62)44(61)41(36-56)72-54/h38-52,54,56-67H,3-37H2,1-2H3,(H,55,68)(H,69,70)/t38-,39?,40?,41+,42-,43?,44+,45-,46+,47+,48-,49+,50-,51+,52+,54-/m0/s1	1104.38850	(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyoctadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(beta-D-mannopyranosyloxy)cyclohexyl hydrogen phosphate	YQMSFXBUDJRUEI-OZMZHQNZSA-N	MIPC-D (C24)	mannosylinositol phosphorylceramide D (18:0/24:0)	MIPC-4 (C24)		chebi:65000		pmid	18296751	9368039;	;formula	C54H106NO19P
chebi:120938				3-(4-methylphenyl)-1H-benzofuro[3,2-d]pyrimidine-2,4-dione		IWPFDLNJPIKXDJ-UHFFFAOYSA-N	InChI=1S/C17H12N2O3/c1-10-6-8-11(9-7-10)19-16(20)15-14(18-17(19)21)12-4-2-3-5-13(12)22-15/h2-9H,1H3,(H,18,21)	CC1=CC=C(C=C1)N2C(=O)C3=C(C4=CC=CC=C4O3)NC2=O	C17H12N2O3	292.289				lincs	LSM-32381;	;formula	C17H12N2O3
chebi:70946				N-(2-hydroxyhexacosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine		CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	C48H97N2O7P	XDEORTFMNYUGLJ-PDTYYUCESA-N	845.26670	InChI=1S/C48H97N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-31-34-37-40-47(52)48(53)49-45(43-57-58(54,55)56-42-41-50(4,5)6)46(51)39-36-33-30-28-25-26-29-32-35-38-44(2)3/h36,39,44-47,51-52H,7-35,37-38,40-43H2,1-6H3,(H-,49,53,54,55)/b39-36+/t45-,46+,47?/m0/s1		chebi:70775		formula	C48H97N2O7P
chebi:71648				hydroxybenzoquinone		hydroxybenzoquinones		chebi:132130	chebi:33823	chebi:22729		formula	
chebi:129319				LSM-40870		CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=NC=C4	InChI=1S/C22H23N3O3/c1-2-3-15-4-6-16(7-5-15)21-18-12-24(13-20(27)25(18)19(21)14-26)22(28)17-8-10-23-11-9-17/h2-11,18-19,21,26H,12-14H2,1H3/t18-,19+,21-/m0/s1	377.437	C22H23N3O3	BOAKHLQELDSFEV-ZVDOUQERSA-N				lincs	LSM-40870;	;formula	C22H23N3O3
chebi:79671				(-)-Methallenestrilphenol		CC[C@@H](c1ccc2cc(O)ccc2c1)C(C)(C)C(O)=O	InChI=1S/C17H20O3/c1-4-15(17(2,3)16(19)20)13-6-5-12-10-14(18)8-7-11(12)9-13/h5-10,15,18H,4H2,1-3H3,(H,19,20)/t15-/m0/s1	OKLBSPJQRWHBMY-HNNXBMFYSA-N	272.33890	C17H20O3	(-)-beta-Ethyl-6-hydroxy-alpha,alpha-dimethyl-2-naphthalenepropanoic acid	(-)-3-(6-Hydroxy-2-naphthyl)-2,2-dimethylpentanoic acid				kegg	C15153;	;formula	C17H20O3
chebi:77208				hexadecanedioyl-CoA		1035.92600	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCC(O)=O	InChI=1S/C37H64N7O19P3S/c1-37(2,32(50)35(51)40-18-17-26(45)39-19-20-67-28(48)16-14-12-10-8-6-4-3-5-7-9-11-13-15-27(46)47)22-60-66(57,58)63-65(55,56)59-21-25-31(62-64(52,53)54)30(49)36(61-25)44-24-43-29-33(38)41-23-42-34(29)44/h23-25,30-32,36,49-50H,3-22H2,1-2H3,(H,39,45)(H,40,51)(H,46,47)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/t25-,30-,31-,32+,36-/m1/s1	hexadecanedioyl-coenzyme A	C37H64N7O19P3S	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[15-carboxypentadecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	GTCSHNMTNCXODY-CCAJQFMUSA-N		chebi:17984		formula	C37H64N7O19P3S
chebi:79428				6-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone		InChI=1S/C15H15NO2/c17-13-7-6-10-8-12(5-4-11(10)9-13)14-2-1-3-15(18)16-14/h1-3,6-7,9,12,17H,4-5,8H2,(H,16,18)	JGEYQYCTIZLFCB-UHFFFAOYSA-N	241.28510	Oc1ccc2CC(CCc2c1)c1cccc(=O)[nH]1	C15H15NO2				kegg	C14902;	;formula	C15H15NO2
chebi:89488				SM(d18:0/24:1(15Z))		C47H95N2O6P	N-(15Z-Tetracosenoyl)-sphinganine-1-phosphocholine	815.243	InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h20-21,45-46,50H,6-19,22-44H2,1-5H3,(H-,48,51,52,53)/b21-20-/t45-,46+/m0/s1	(2-{[(2S,3R)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]octadecyl phosphonato]oxy}ethyl)trimethylazanium	Sphingomyelin (d18:0/24:1(15Z))	C(/C=C\\CCCCCCCCCCCCCC(N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O)=O)CCCCCCC	Sphingomyelin	XZBDYCJQWJNNJB-CFLZVKAOSA-N		chebi:64583		wikipedia	Sphingomyelin;	;hmdb	HMDB12095;	;pmid	24023812;	;formula	C47H95N2O6P
chebi:75636				3-methylfumaryl-CoA(5-)		874.57800	3-methylfumaryl-CoA	InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,36-37H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/b13-8+/t14-,18-,19-,20+,24-/m1/s1	UQKJYLOHHMRSFE-CBBDEUQJSA-I	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-3-carboxy-3-methylprop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	C26H35N7O19P3S	3-methylfumaryl-coenzyme A(5-)	C\\C(=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C([O-])=O				metacyc	CPD-14205;	;formula	C26H35N7O19P3S;	;pmid	19955419
chebi:111925				4-chloro-N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		PRLREIFIMPFNBP-HKARXFIJSA-N	C24H32ClN3O5S	510.048	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C24H32ClN3O5S/c1-16-13-27(3)17(2)15-33-22-11-8-19(12-21(22)24(29)28(4)14-23(16)32-5)26-34(30,31)20-9-6-18(25)7-10-20/h6-12,16-17,23,26H,13-15H2,1-5H3/t16-,17-,23+/m0/s1		chebi:24995		lincs	LSM-23338;	;formula	C24H32ClN3O5S
chebi:119582				N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide		504.579	DLWWRBINVHEARI-XHNVNVPESA-N	InChI=1S/C28H32N4O5/c1-18-15-32(19(2)17-33)28(35)23-12-21(22-9-5-6-10-24(22)36-4)14-30-26(23)37-25(18)16-31(3)27(34)20-8-7-11-29-13-20/h5-14,18-19,25,33H,15-17H2,1-4H3/t18-,19-,25+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)C(=O)C4=CN=CC=C4)[C@@H](C)CO	C28H32N4O5				lincs	LSM-31028;	;formula	C28H32N4O5
chebi:83117				(3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl hydrogen sulfate		C12H20O4S	MRKQZIXMEQPHNQ-PDBXOOCHSA-N	260.35000	(3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl hydrogen sulfate	CC\\C=C/C\\C=C/C\\C=C/CCOS(O)(=O)=O	InChI=1S/C12H20O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h3-4,6-7,9-10H,2,5,8,11-12H2,1H3,(H,13,14,15)/b4-3-,7-6-,10-9-		chebi:25704	chebi:26819		formula	C12H20O4S
chebi:131314				[(8S,9S,10S)-6-(3-methoxyphenyl)sulfonyl-9-[4-(5-pyrimidinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C26H30N4O4S	494.608	COC1=CC(=CC=C1)S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C5=CN=CN=C5	InChI=1S/C26H30N4O4S/c1-34-22-5-4-6-23(13-22)35(32,33)29-11-2-3-12-30-24(16-29)26(25(30)17-31)20-9-7-19(8-10-20)21-14-27-18-28-15-21/h4-10,13-15,18,24-26,31H,2-3,11-12,16-17H2,1H3/t24-,25-,26+/m1/s1	TXJKNLVPROBDPP-CYXNTTPDSA-N				lincs	LSM-38868;	;formula	C26H30N4O4S
chebi:129251				(3R,6aR,8S,10aR)-3-hydroxy-8-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-N-phenyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		468.546	C25H32N4O5	OVUDQQHNYVDCPI-ACESQOTJSA-N	InChI=1S/C25H32N4O5/c30-20-15-29(25(32)28-19-4-2-1-3-5-19)22-7-6-21(34-23(22)17-33-16-20)14-24(31)27-13-10-18-8-11-26-12-9-18/h1-5,8-9,11-12,20-23,30H,6-7,10,13-17H2,(H,27,31)(H,28,32)/t20-,21+,22-,23+/m1/s1	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)NC3=CC=CC=C3)O)O[C@@H]1CC(=O)NCCC4=CC=NC=C4				lincs	LSM-40802;	;formula	C25H32N4O5
chebi:84820				1-octadecanoyl-2-[(2E,4E)-octadecadienoyl]-sn-glycero-3-phosphocholine		PC(18:0/18:2(2E,4E))	786.11340	DTPHOVXVLBUQRC-BIFUJNFHSA-N	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)\\C=C\\C=C\\CCCCCCCCCCCCC	PC(18:0/18:2)	C44H84NO8P	InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,35,37,42H,6-30,32,34,36,38-41H2,1-5H3/b33-31+,37-35+/t42-/m1/s1	(2R)-2-[(2E,4E)-octadeca-2,4-dienoyloxy]-3-(octadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate		chebi:64433		formula	C44H84NO8P;	;lipid_maps_instance	LMGP01010765
chebi:101473				1-(2-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea		C20H27FN4O4	InChI=1S/C20H27FN4O4/c1-24-8-10-25(11-9-24)19(27)12-14-6-7-17(18(13-26)29-14)23-20(28)22-16-5-3-2-4-15(16)21/h2-7,14,17-18,26H,8-13H2,1H3,(H2,22,23,28)/t14-,17+,18-/m0/s1	CN1CCN(CC1)C(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3F	ZHYLMLAAZLDJNG-QGTPRVQTSA-N	406.452				lincs	LSM-12836;	;formula	C20H27FN4O4
chebi:128166				N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide		C23H34N2O5S	450.593	NEJRRDNCCIILSE-FIKGOQFSSA-N	CCC(=O)N(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CCCC3)[C@@H](C)CO)C	InChI=1S/C23H34N2O5S/c1-5-23(27)24(4)14-21-16(2)13-25(17(3)15-26)31(28,29)22-11-10-19(12-20(22)30-21)18-8-6-7-9-18/h8,10-12,16-17,21,26H,5-7,9,13-15H2,1-4H3/t16-,17-,21-/m0/s1		chebi:35618		lincs	LSM-39721;	;formula	C23H34N2O5S
chebi:52382				lanosteryl oleate		lanosta-8,24-dien-3beta-yl (9Z)-octadec-9-enoate	InChI=1S/C48H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-44(49)50-43-33-34-46(7)40-32-36-47(8)39(38(4)27-25-26-37(2)3)31-35-48(47,9)41(40)29-30-42(46)45(43,5)6/h17-18,26,38-39,42-43H,10-16,19-25,27-36H2,1-9H3/b18-17-/t38-,39-,42+,43+,46-,47-,48+/m1/s1	C48H82O2	[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCC\\C=C/CCCCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C	DKYFEOWQCCNWLB-GYZZQDEESA-N	691.16350		chebi:52394		formula	C48H82O2
chebi:98146				LSM-9525		InChI=1S/C30H33FN2O4/c1-20-16-33(21(2)18-34)30(36)27-11-7-6-10-26(27)25-9-5-4-8-23(25)19-37-28(20)17-32(3)29(35)22-12-14-24(31)15-13-22/h4-15,20-21,28,34H,16-19H2,1-3H3/t20-,21+,28-/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	504.594	C30H33FN2O4	HTGRXZBGTMWDTQ-PHVLTXCSSA-N				lincs	LSM-9525;	;formula	C30H33FN2O4
chebi:71862				phosphatidylethanolamine O-40:2 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	786.1565	C45H88NO7P		chebi:68488		formula	C45H88NO7P
chebi:131896				graphite nanoparticle				chebi:33418		pmid	23618362	24245180	16004121	23145791	25925604	23638760;	;formula	
chebi:13253				Asp-tRNA(Asx)		L-aspartyl-tRNA(Asx)		chebi:2651		
chebi:86801				lignin cw compound-276		HYLNYXVDWBDOCG-UHFFFAOYSA-N	C21H22O8	InChI=1S/C21H22O8/c1-6-17(28-11(2)22)13-7-16(21(29-12(3)23)19(8-13)27-5)15-9-14(24)10-18(26-4)20(15)25/h7-10,17H,6H2,1-5H3	402.13146766399996	CCC(C1=CC(C2=CC(C=C(C2=O)OC)=O)=C(C(=C1)OC)OC(C)=O)OC(C)=O		chebi:26255		formula	C21H22O8
chebi:61990				15,9'-di-cis-phytofluene		(15Z,9'Z)-di-cis-phytofluene	OVSVTCFNLSGAMM-IQEMYQFOSA-N	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C=C/C=C(C)/C=C/C=C(/C)CC\\C=C(/C)CCC=C(C)C	15,9'-di-cis-phytofluene	(6E,10Z,12E,14E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene	C40H62	(9cis,15cis)-7,7',8,8',11',12'-hexahydro-psi,psi-carotene	InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30+	542.92030		chebi:26120		reaxys	2341029;	;formula	C40H62;	;pmid	15503129
chebi:36414				hexaammineruthenium(3+)		HOOVQFBYNWLMGV-UHFFFAOYSA-N	hexaammineruthenium(3+)	InChI=1S/6H3N.Ru/h6*1H3;/q;;;;;;+3	203.25336	[H][N]([H])([H])[Ru+3]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]	RUTHENIUM (III) HEXAAMINE ION	hexaammineruthenium(III)	H18N6Ru	[Ru(NH3)6](3+)				pdbechem	NRU;	;gmelin	2731;	;formula	H18N6Ru
chebi:33863				cis-bis(mu-acetato)[hexakis(acetonitrile)]dirhodium(Rh--Rh)(2+)		cis-bis(mu-acetato-kappaO:kappaO')[hexakis(acetonitrile)]dirhodium(Rh--Rh)(2+)	TYCHTLNVSSRTRF-UHFFFAOYSA-L	C16H24N6O4Rh2	CC#[N][Rh+]12(OC(C)=[O][Rh+]1(OC(C)=[O]2)([N]#CC)([N]#CC)[N]#CC)([N]#CC)[N]#CC	cis-[Rh2(mu-O2CCH3)2(CH3CN)6](2+)	InChI=1S/6C2H3N.2C2H4O2.2Rh/c6*1-2-3;2*1-2(3)4;;/h6*1H3;2*1H3,(H,3,4);;/q;;;;;;;;2*+2/p-2	cis-[{Rh(NCMe)3}2(mu-O2CMe)2](2+)	cis-bis(mu-acetato-kappaO:kappaO')bis[tris(acetonitrile)rhodium](Rh--Rh)(2+)	570.21080				formula	C16H24N6O4Rh2
chebi:92493				N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenamide		C26H33NO2	CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)O)C)C	AKJHMTWEGVYYSE-UHFFFAOYSA-N	InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)	391.547				lincs	LSM-2616;	;formula	C26H33NO2
chebi:101969				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-[oxo(2-pyrazinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenyl-1-piperazinyl)ethanone		495.572	InChI=1S/C26H33N5O5/c32-20-16-31(26(34)22-15-27-8-9-28-22)23-7-6-21(36-24(23)18-35-17-20)14-25(33)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-5,8-9,15,20-21,23-24,32H,6-7,10-14,16-18H2/t20-,21-,23+,24-/m0/s1	C26H33N5O5	LCHNJAZNAXXEPD-ZQRMPTRQSA-N	C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)C3=NC=CN=C3)O)O[C@@H]1CC(=O)N4CCN(CC4)C5=CC=CC=C5				lincs	LSM-13330;	;formula	C26H33N5O5
chebi:110069				(2S,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		IDUFABHFDSGNRC-OUDXUNEISA-N	InChI=1S/C28H39N3O4/c1-19-15-31(20(2)18-32)28(33)25-13-23(22-10-7-11-24(12-22)34-4)14-29-27(25)35-26(19)17-30(3)16-21-8-5-6-9-21/h7,10-14,19-21,26,32H,5-6,8-9,15-18H2,1-4H3/t19-,20+,26+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)CC4CCCC4)[C@H](C)CO	C28H39N3O4	481.628				lincs	LSM-21496;	;formula	C28H39N3O4
chebi:118615				N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]ethyl]-1,3-benzodioxole-5-carboxamide		C24H29N3O7	InChI=1S/C24H29N3O7/c1-31-19-5-3-2-4-17(19)26-24(30)27-18-8-7-16(34-22(18)13-28)10-11-25-23(29)15-6-9-20-21(12-15)33-14-32-20/h2-6,9,12,16,18,22,28H,7-8,10-11,13-14H2,1H3,(H,25,29)(H2,26,27,30)/t16-,18-,22-/m1/s1	COC1=CC=CC=C1NC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)C3=CC4=C(C=C3)OCO4	RAMPQQLLROWEJQ-RADWXHQJSA-N	471.504				lincs	LSM-30064;	;formula	C24H29N3O7
chebi:95328				7-methoxy-1-methyl-3,4-dihydro-2H-pyrido[3,4-b]indole		214.264	QJOZJXNKVMFAET-UHFFFAOYSA-N	InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3	CC1=C2C(=C3C=CC(=CC3=N2)OC)CCN1	C13H14N2O				lincs	LSM-6691;	;formula	C13H14N2O
chebi:103357				N-[(3S,9S,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C36H45N3O6	ZQNJSJYLLBSSCW-HYHRRZRMSA-N	615.760	InChI=1S/C36H45N3O6/c1-25-22-39(26(2)24-40)36(43)31-21-30(37-34(41)28-14-7-5-8-15-28)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-38(4)35(42)29-16-9-6-10-17-29/h5-10,14-19,21,25-27,33,40H,11-13,20,22-24H2,1-4H3,(H,37,41)/t25-,26+,27+,33-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4		chebi:24995		lincs	LSM-14701;	;formula	C36H45N3O6
chebi:85685				diacylglycerol 32:3		diacylglycerol (32:3)	DG 32:3	562.8638	[*]OCC(CO[*])O[*]	C35H62O5		chebi:18035		formula	C35H62O5
chebi:85888				N,N,N-trimethylglycyl-CoA		glycinebetainyl-coenzyme A	YKDFVXJTYIVYPM-ZMHDXICWSA-O	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[N+](C)(C)C	glycinebetainyl-CoA	InChI=1S/C26H45N8O17P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-9-55-17(36)10-34(3,4)5)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,37-38H,6-12H2,1-5H3,(H7-,27,28,29,30,31,35,39,40,41,42,43,44,45,46)/p+1/t15-,19-,20-,21+,25-/m1/s1	glycylbetainyl-coenzyme A	N,N,N-trimethylglycyl-coenzyme A	867.67300	C26H46N8O17P3S	glycylbetainyl-CoA		chebi:17984	chebi:35267		pmid	19406895;	;formula	C26H46N8O17P3S
chebi:50259				beta-L-allofuranose		beta-L-allofuranose	AVVWPBAENSWJCB-GNFDWLABSA-N	InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6-/m0/s1	180.15588	[H][C@]1(O[C@H](O)[C@@H](O)[C@H]1O)[C@@H](O)CO	C6H12O6		chebi:50257		beilstein	4291662;	;formula	C6H12O6
chebi:34676				Di-n-decyl phthalate		Di-n-decyl phthalate	Didecyl 1,2-Benzenedicarboxylate	C28H46O4	Didecyl phthalate	PGIBJVOPLXHHGS-UHFFFAOYSA-N	446.663	CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC	InChI=1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3		chebi:35484		cas	84-77-5;	;kegg	C14505;	;formula	C28H46O4
chebi:68831				[alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate		InChI=1S/C111H183N7O41P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)51-52-144-160(140,141)159-161(142,143)158-110-89(117-76(19)130)103(84(70(13)145-110)112-71(14)125)156-108-88(116-75(18)129)96(137)100(81(56-122)150-108)153-106-86(114-73(16)127)94(135)101(82(57-123)148-106)154-109-90(118-77(20)131)104(157-111-98(139)97(138)92(133)79(54-120)147-111)102(83(58-124)151-109)155-107-87(115-74(17)128)95(136)99(80(55-121)149-107)152-105-85(113-72(15)126)93(134)91(132)78(53-119)146-105/h31,33,35,37,39,41,43,45,47,49,51,70,78-111,119-124,132-139H,21-30,32,34,36,38,40,42,44,46,48,50,52-58H2,1-20H3,(H,112,125)(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,130)(H,118,131)(H,140,141)(H,142,143)/b60-33+,61-35+,62-37+,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-51-/t70-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,93-,94-,95-,96-,97+,98-,99+,100+,101+,102+,103+,104-,105-,106-,107-,108-,109-,110-,111+/m1/s1	UNWLHBGOABGYBQ-KHDDIPDUSA-N	2333.61050	[N-acetyl-alpha-D-galactosaminyl-(1->4)]2-[beta-D-glucosyl-(1->3)]-[N-acetyl-alpha-D-galactosaminyl-(1->4)]2-N-acetyl-alpha-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2,4-diacetamido-2,4,6-trideoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-glucopyranose	alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-[beta-D-Glc-(1->3)]-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate	C111H183N7O41P2		chebi:26186		pmid	16547029	16186480;	;formula	C111H183N7O41P2
chebi:127716				[(1R,2aR,8bR)-1-(hydroxymethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopropylmethanone		InChI=1S/C22H24N2O4S/c1-14-5-4-6-16(11-14)29(27,28)23-12-19-21(17-7-2-3-8-18(17)23)20(13-25)24(19)22(26)15-9-10-15/h2-8,11,15,19-21,25H,9-10,12-13H2,1H3/t19-,20-,21+/m0/s1	412.504	CC1=CC(=CC=C1)S(=O)(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C4CC4)CO)C5=CC=CC=C52	MLZRXUBZBZJSSG-PCCBWWKXSA-N	C22H24N2O4S				lincs	LSM-39273;	;formula	C22H24N2O4S
chebi:66553				lactonamycin		[H][C@@]1(CC[C@H](O)[C@H](C)O1)O[C@@]12CO[C@]3(CC(=O)O[C@@]13C(=O)c1c(O)c3c4CN(C)C(=O)c4c(O)cc3cc1C2=O)OC	(3aS,5aS,14aR)-9,13-dihydroxy-5a-{[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3a-methoxy-11-methyl-3,3a,11,12-tetrahydro-2H,5H-furo[2'',3'':4',5']furo[3',4':6,7]naphtho[2,3-e]isoindole-2,6,10,14(5aH)-tetrone	569.51350	InChI=1S/C28H27NO12/c1-11-15(30)4-5-18(39-11)41-26-10-38-27(37-3)8-17(32)40-28(26,27)24(35)21-13(23(26)34)6-12-7-16(31)20-14(19(12)22(21)33)9-29(2)25(20)36/h6-7,11,15,18,30-31,33H,4-5,8-10H2,1-3H3/t11-,15-,18-,26+,27-,28-/m0/s1	C28H27NO12	XFQJOLWXLJXJSV-VUAGTGNDSA-N		chebi:37581		cas	182234-02-2;	;pmid	8931735	15606108;	;formula	C28H27NO12;	;reaxys	8378497
chebi:95362				(2S,3R,4S)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile		C22H26N2O3	FOQJOAXBJHEYGA-KCZVDYSFSA-N	366.454	COCC(=O)N1[C@@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C#CCC3CCCC3)CO	InChI=1S/C22H26N2O3/c1-27-15-21(26)24-19(13-23)22(20(24)14-25)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,14-15H2,1H3/t19-,20-,22-/m1/s1				lincs	LSM-6741;	;formula	C22H26N2O3
chebi:52195				oxazine-170		[O-]Cl(=O)(=O)=O.CCNc1cc2[o+]c3cc(N(C)CC)c(C)cc3nc2c2ccccc12	5-(ethylamino)-9-[ethyl(methyl)amino]-10-methylbenzo[a]phenoxazin-7-ium perchlorate	GHTWDWCFRFTBRB-UHFFFAOYSA-M	C22H24ClN3O5	Benzo(a)phenoxazin-7-ium, 5,9-bis(ethylamino)-10-methyl-,perchlorate (1:1)	445.89600	InChI=1S/C22H24N3O.ClHO4/c1-5-23-17-12-21-22(16-10-8-7-9-15(16)17)24-18-11-14(3)19(25(4)6-2)13-20(18)26-21;2-1(3,4)5/h7-13,23H,5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1	Oxazine 170 perchlorate				cas	62669-60-7;	;formula	C22H24ClN3O5
chebi:65964				gilvusmycin		702.71200	6-({6-[(6-acetyl-5-hydroxy-4-methoxy-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl)carbonyl]-5-hydroxy-4-methoxy-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl}carbonyl)-3-methyl-4,4a,5,6-tetrahydrocyclopropa[c]pyrrolo[3,2-e]indol-8(1H)-one	COc1c(O)c2N(CCc2c2cc([nH]c12)C(=O)N1CCc2c1c(O)c(OC)c1[nH]c(cc21)C(=O)N1CC2CC22C1=CC(=O)c1[nH]cc(C)c21)C(C)=O	XUBJLJZOSKJNMY-UHFFFAOYSA-N	InChI=1S/C38H34N6O8/c1-15-13-39-29-24(46)11-25-38(26(15)29)12-17(38)14-44(25)37(50)23-10-21-19-6-8-43(31(19)33(48)35(52-4)28(21)41-23)36(49)22-9-20-18-5-7-42(16(2)45)30(18)32(47)34(51-3)27(20)40-22/h9-11,13,17,39-41,47-48H,5-8,12,14H2,1-4H3	C38H34N6O8		chebi:35618	chebi:3992		pmid	10348041;	;formula	C38H34N6O8;	;reaxys	8382539
chebi:108606				4-[[[(2S,3R)-10-[[cyclopropyl(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C28H35N3O6	InChI=1S/C28H35N3O6/c1-17-13-31(18(2)16-32)27(34)22-5-4-6-23(29-26(33)20-11-12-20)25(22)37-24(17)15-30(3)14-19-7-9-21(10-8-19)28(35)36/h4-10,17-18,20,24,32H,11-16H2,1-3H3,(H,29,33)(H,35,36)/t17-,18+,24-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	509.595	JIVQHRCMRGEILI-NXMSCROESA-N		chebi:22723		lincs	LSM-20006;	;formula	C28H35N3O6
chebi:95704				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3CC3)N=N2)[C@@H](C)CO	InChI=1S/C20H33N5O4/c1-14-9-25(15(2)12-26)19(27)5-4-8-24-10-17(21-22-24)13-29-18(14)11-23(3)20(28)16-6-7-16/h10,14-16,18,26H,4-9,11-13H2,1-3H3/t14-,15-,18-/m0/s1	C20H33N5O4	407.508	HEIBNMHSSNMFIU-MPGHIAIKSA-N		chebi:24995		lincs	LSM-7083;	;formula	C20H33N5O4
chebi:27440		chebi:1578		3-methoxyanthranilic acid		SXOPCLUOUFQBJV-UHFFFAOYSA-N	InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)	COc1cccc(C(O)=O)c1N	2-amino-3-methoxybenzoic acid	C8H9NO3	167.16200	3-Methoxyanthranilic acid		chebi:22495	chebi:22723		beilstein	1450812;	;kegg	C05831;	;pmid	9660093;	;formula	C8H9NO3;	;reaxys	1450812
chebi:32807		chebi:7791	chebi:25621		o-orsellinic acid		168.14672	4,6-Dihydroxy-o-toluic acid	orsellic acid	2,4-Dihydroxy-6-methylbenzoic acid	C8H8O4	AMKYESDOVDKZKV-UHFFFAOYSA-N	2,4-dihydroxy-6-methylbenzoic acid	InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)	orsellinic acid	Orsellinsaeure	Cc1cc(O)cc(O)c1C(O)=O	o-Orsellinic acid		chebi:23778		wikipedia	Orsellinic_acid;	;beilstein	2211027;	;lincs	LSM-20972;	;kegg	C01839;	;formula	C8H8O4;	;lipid_maps_instance	LMPK13010001;	;cas	480-64-8;	;reaxys	2211027;	;pmid	20174687	21879714	13869400	19666480	5311576	20630753	4399350;	;knapsack	C00000487;	;metacyc	CPD-47
chebi:59562				5-hydroxyisouric acid anion		C5H3N4O4	LTQYPAVLAYVKTK-UHFFFAOYSA-M	5-hydroxy-2,6-dioxo-2,5,6,7-tetrahydro-1H-purin-8-olate	OC12NC([O-])=NC1=NC(=O)NC2=O	5-hydroxy-2,6-dioxo-2,5,6,7-tetrahydro-1H-purin-8-ol anion	InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/p-1	183.10170	5-hydroxyisourate		chebi:30848		beilstein	7818573;	;pmid	19260710;	;formula	C5H3N4O4
chebi:9649				Trandolapril		Trandolapril	C24H34N2O5				cas	87679-37-6;	;kegg	D00383;	;formula	C24H34N2O5
chebi:30250				tetracarbonylferrate(2-)		159.91476	N#C[Fe--](C#N)(C#N)C#N	[Fe(CO)4](2-)	SVDMRGAXKUNNSI-UHFFFAOYSA-N	InChI=1S/4CN.Fe/c4*1-2;/q;;;;-2	C4FeO4	tetracarbonylferrate(-II)	tetracarbonylferrate(2-)				gmelin	82666;	;molbase	264;	;formula	C4FeO4
chebi:22359				alloisoleucine		rel-(2R,3S)-2-amino-3-methylpentanoic acid	alloisoleucine		chebi:38264		drugbank	DB01739
chebi:100777				1-[(2R,3R,6R)-6-[2-[4-(3-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propylurea		C20H28FN5O3	405.467	BSYBIQMXMHXRRQ-LMMKCTJWSA-N	InChI=1S/C20H28FN5O3/c1-2-9-22-20(28)23-17-7-6-16(29-19(17)13-27)8-10-26-12-18(24-25-26)14-4-3-5-15(21)11-14/h3-5,11-12,16-17,19,27H,2,6-10,13H2,1H3,(H2,22,23,28)/t16-,17-,19+/m1/s1	CCCNC(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CCN2C=C(N=N2)C3=CC(=CC=C3)F				lincs	LSM-12151;	;formula	C20H28FN5O3
chebi:98196				LSM-9575		QFGPTMNHKNKAJU-SMMRIJLZSA-N	C21H25N5O3	C1CC1CN2[C@H]3CN4C(=O)C=CC=C4[C@@H]2[C@@H]([C@H]3CO)C(=O)NCC5=NC=NC=C5	InChI=1S/C21H25N5O3/c27-11-15-17-10-25-16(2-1-3-18(25)28)20(26(17)9-13-4-5-13)19(15)21(29)23-8-14-6-7-22-12-24-14/h1-3,6-7,12-13,15,17,19-20,27H,4-5,8-11H2,(H,23,29)/t15-,17-,19+,20+/m0/s1	395.456		chebi:46770		lincs	LSM-9575;	;formula	C21H25N5O3
chebi:36444				(S)-5-methylfuran-2(5H)-one		InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3/t4-/m0/s1	BGLUXFNVVSVEET-BYPYZUCNSA-N	(5S)-5-methylfuran-2(5H)-one	C5H6O2	98.09994	C[C@@H]1OC(=O)C=C1		chebi:36436		beilstein	4291218	4291219;	;formula	C5H6O2
chebi:38263				2-amino-3-hydroxybutanoic acid		C4H9NO3	CC(O)C(N)C(O)=O	119.11920	2-amino-3-hydroxybutanoic acid	InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)	AYFVYJQAPQTCCC-UHFFFAOYSA-N		chebi:33704		beilstein	1098902;	;formula	C4H9NO3
chebi:23079				cerebroside		cerebrosides	monoglycosylceramides	monoglycosylceramide		chebi:17761		formula	
chebi:23043				epoxycarotenoid		epoxycarotenoids	carotenoid epoxides		chebi:32955		formula	
chebi:120234				N-[(4-fluorophenyl)methyl]-2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		RCCDRCNDPSXTFI-NRSPTQNISA-N	COC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC=C(C=C3)F	464.509	InChI=1S/C22H25FN2O6S/c1-30-17-3-2-4-19(11-17)32(28,29)25-20-10-9-18(31-21(20)14-26)12-22(27)24-13-15-5-7-16(23)8-6-15/h2-11,18,20-21,25-26H,12-14H2,1H3,(H,24,27)/t18-,20-,21+/m1/s1	C22H25FN2O6S		chebi:35358		lincs	LSM-31677;	;formula	C22H25FN2O6S
chebi:108362				N-[(1-methyl-2-pyrrolyl)methylideneamino]-2-thiophen-2-yl-4-quinolinecarboxamide		C20H16N4OS	JZKBELWWAKACNN-UHFFFAOYSA-N	InChI=1S/C20H16N4OS/c1-24-10-4-6-14(24)13-21-23-20(25)16-12-18(19-9-5-11-26-19)22-17-8-3-2-7-15(16)17/h2-13H,1H3,(H,23,25)	360.434	CN1C=CC=C1C=NNC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CS4				lincs	LSM-19738;	;formula	C20H16N4OS
chebi:71066				N-hexadecenoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	1-O-beta-D-glucosyl-N-hexadecenoyl-15-methylhexadecasphing-4-enine	C39H73NO8		chebi:70815		formula	C39H73NO8
chebi:127712				1-[(3aS,4S,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone		384.445	InChI=1S/C22H25FN2O3/c1-24-19-8-5-15(14-3-6-16(23)7-4-14)11-18(19)22-17(20(24)12-26)9-10-25(22)21(27)13-28-2/h3-8,11,17,20,22,26H,9-10,12-13H2,1-2H3/t17-,20-,22-/m1/s1	OWZWTDQWRCAHMI-NQSCKRDGSA-N	CN1[C@@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CC=C(C=C4)F)C(=O)COC)CO	C22H25FN2O3				lincs	LSM-39269;	;formula	C22H25FN2O3
chebi:122408				4-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		InChI=1S/C22H24FN3O4/c23-17-3-1-16(2-4-17)22(29)26-19-6-5-18(30-20(19)14-27)13-21(28)25-12-9-15-7-10-24-11-8-15/h1-8,10-11,18-20,27H,9,12-14H2,(H,25,28)(H,26,29)/t18-,19-,20+/m1/s1	413.443	C22H24FN3O4	C1=C[C@H]([C@@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F	PELUPFPZEXCELD-AQNXPRMDSA-N				lincs	LSM-33851;	;formula	C22H24FN3O4
chebi:95535				2-[[[(4R,5S)-8-(4-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC=CC=C4C(=O)O)[C@@H](C)CO	556.648	KSASPYMRGHUFQD-IOKPGSKQSA-N	InChI=1S/C29H33FN2O6S/c1-19-15-32(20(2)18-33)39(36,37)28-13-10-22(21-8-11-24(30)12-9-21)14-26(28)38-27(19)17-31(3)16-23-6-4-5-7-25(23)29(34)35/h4-14,19-20,27,33H,15-18H2,1-3H3,(H,34,35)/t19-,20+,27-/m1/s1	C29H33FN2O6S		chebi:22723		lincs	LSM-6914;	;formula	C29H33FN2O6S
chebi:10360				(R)-(+)-citronellol		C[C@@H](CCO)CCC=C(C)C	(3R)-3,7-dimethyloct-6-en-1-ol	C10H20O	InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1	QMVPMAAFGQKVCJ-SNVBAGLBSA-N	(R)-(+)-Citronellol	156.26520		chebi:50462		beilstein	1721506;	;kegg	C09849;	;formula	C10H20O;	;lipid_maps_instance	LMPR0102010008;	;cas	1117-61-9;	;reaxys	1721506;	;knapsack	C00000844	C00003038
chebi:36285				nupharidine		HISDAJRMKAJROU-PTNZTPPNSA-N	nupharidine	C15H23NO2	[H][C@@]12CC[C@H](C)C[N@+]1([O-])[C@@H](CC[C@H]2C)c1ccoc1	InChI=1S/C15H23NO2/c1-11-3-5-14-12(2)4-6-15(16(14,17)9-11)13-7-8-18-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12+,14-,15-,16+/m0/s1	249.34866				beilstein	1216715	18873;	;kegg	C17463;	;formula	C15H23NO2
chebi:8334				Poriferasterol		412.692	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1	HCXVJBMSMIARIN-KEJCWXRGSA-N	CC[C@H](C(C)C)\\C=C\\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	Poriferasterol	C29H48O				cas	481-16-3;	;kegg	C08836;	;knapsack	C00023773	C00003668;	;formula	C29H48O
chebi:120293				2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]-N-[(4-phenoxyphenyl)methyl]acetamide		455.548	CC(C)NC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CC(=O)NCC2=CC=C(C=C2)OC3=CC=CC=C3	InChI=1S/C25H33N3O5/c1-17(2)27-25(31)28-22-13-12-21(33-23(22)16-29)14-24(30)26-15-18-8-10-20(11-9-18)32-19-6-4-3-5-7-19/h3-11,17,21-23,29H,12-16H2,1-2H3,(H,26,30)(H2,27,28,31)/t21-,22+,23-/m0/s1	MGIGDAYWWJNGIV-ZRBLBEILSA-N	C25H33N3O5		chebi:35618		lincs	LSM-31736;	;formula	C25H33N3O5
chebi:24648				hydroxamic acid anion		hydroxamic acid anions	hydroxamates	hydroxamic anions	hydroxamic anion	hydroxamate				formula	
chebi:31674				cortisol 17-butyrate		C25H36O6	H-17-B	Hydrocortisone-17alpha-butyrate	Hydrocortisone 17-butyrate	InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1	Hydrocortisone butyrate	11beta,21-dihydroxy-17alpha-butyryloxy-4-pregnene-3,20-dione	432.54974	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(=O)CCC)C(=O)CO	11beta,21-dihydroxy-3,20-dioxopregn-4-en-17-yl butanoate	17-O-butyrylcortisol	BMCQMVFGOVHVNG-TUFAYURCSA-N		chebi:50477	chebi:23396		wikipedia	Hydrocortisone-17-Butyrate;	;beilstein	3634702;	;kegg	D01619;	;formula	C25H36O6;	;cas	13609-67-1;	;drugbank	DB00741;	;pmid	26085051	24504495	16566122	2265088;	;reaxys	3634702
chebi:123645				4,4,4-trifluoro-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		InChI=1S/C29H38F3N3O5/c1-19-15-35(20(2)18-36)28(38)14-22-13-23(33-27(37)11-12-29(30,31)32)7-10-25(22)40-26(19)17-34(3)16-21-5-8-24(39-4)9-6-21/h5-10,13,19-20,26,36H,11-12,14-18H2,1-4H3,(H,33,37)/t19-,20-,26+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC)[C@@H](C)CO	IUJLOVQYFFXLDN-CUVVAGTFSA-N	565.625	C29H38F3N3O5				lincs	LSM-35087;	;formula	C29H38F3N3O5
chebi:27688		chebi:1231	chebi:19728		5-hydroxy-6-methoxy-3-methyl-2-octaprenyl-1,4-benzoquinone		713.08288	JCTZZCUQMAEFJG-WDXILIIOSA-N	2-hydroxy-6-methyl-3-methoxy-5-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione	2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone	COC1=C(O)C(=O)C(C)=C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=O	C48H72O4	InChI=1S/C48H72O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+		chebi:35795	chebi:67273		kegg	C05815;	;knapsack	C00019349;	;formula	C48H72O4
chebi:115871				N-[(4S,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C23H36N4O5/c1-15-11-27(22(29)13-25(4)5)16(2)14-32-20-9-8-18(24-17(3)28)10-19(20)23(30)26(6)12-21(15)31-7/h8-10,15-16,21H,11-14H2,1-7H3,(H,24,28)/t15-,16-,21-/m0/s1	XCHGKOIROWQQCM-QYWGDWMGSA-N	448.557	C23H36N4O5	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C		chebi:24995		lincs	LSM-27328;	;formula	C23H36N4O5
chebi:82666				DH334(1+)		CCCC[n+]1ccc2c(c1-c1ccccc1Cl)n(Cc1ccccc1)c1ccccc21	OSCGJDFYBBWCSW-UHFFFAOYSA-N	InChI=1S/C28H26ClN2/c1-2-3-18-30-19-17-23-22-13-8-10-16-26(22)31(20-21-11-5-4-6-12-21)28(23)27(30)24-14-7-9-15-25(24)29/h4-17,19H,2-3,18,20H2,1H3/q+1	DH334 cation	9-benzyl-2-butyl-1-(2-chlorophenyl)-9H-beta-carbolin-2-ium	425.97200	C28H26ClN2				formula	C28H26ClN2
chebi:74129				gamma-thiomethyl glutamate		193.22100	CSC(CC(N)C(O)=O)C(O)=O	LBNSWLUTRJJRJP-UHFFFAOYSA-N	C6H11NO4S	InChI=1S/C6H11NO4S/c1-12-4(6(10)11)2-3(7)5(8)9/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)		chebi:86315	chebi:26834	chebi:83925		metacyc	CPD0-2023;	;formula	C6H11NO4S;	;reaxys	4984281
chebi:108007				N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-thiophenecarboxamide		ORFONQGKKFOOML-UHFFFAOYSA-N	351.834	C14H10ClN3O2S2	InChI=1S/C14H10ClN3O2S2/c15-9-3-5-10(6-4-9)20-8-12-17-18-14(22-12)16-13(19)11-2-1-7-21-11/h1-7H,8H2,(H,16,18,19)	C1=CSC(=C1)C(=O)NC2=NN=C(S2)COC3=CC=C(C=C3)Cl				lincs	LSM-19384;	;formula	C14H10ClN3O2S2
chebi:120410				3-nitro-4-(1-pyrrolidinyl)benzoic acid [1-(4-ethylanilino)-1-oxopropan-2-yl] ester		411.452	C22H25N3O5	CCC1=CC=C(C=C1)NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]	InChI=1S/C22H25N3O5/c1-3-16-6-9-18(10-7-16)23-21(26)15(2)30-22(27)17-8-11-19(20(14-17)25(28)29)24-12-4-5-13-24/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,23,26)	JXNLKCNTGZXCNU-UHFFFAOYSA-N		chebi:25553		lincs	LSM-31853;	;formula	C22H25N3O5
chebi:99565				1-(2-chlorophenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C	474.981	C24H31ClN4O4	InChI=1S/C24H31ClN4O4/c1-15-12-26-16(2)14-33-21-11-17(27-24(31)28-20-8-6-5-7-19(20)25)9-10-18(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16-,22+/m0/s1	VOCYCOKXIBOWBC-PONJGIIJSA-N		chebi:24995		lincs	LSM-10944;	;formula	C24H31ClN4O4
chebi:102408				N-[(1R,3R,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-pyridin-4-ylacetamide		C1CN(CC2=CC=CC=C21)C(=O)C[C@H]3C[C@@H]4[C@H]([C@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)CC6=CC=NC=C6	513.585	InChI=1S/C30H31N3O5/c34-18-27-30-25(15-23(37-27)16-29(36)33-12-9-20-3-1-2-4-21(20)17-33)24-14-22(5-6-26(24)38-30)32-28(35)13-19-7-10-31-11-8-19/h1-8,10-11,14,23,25,27,30,34H,9,12-13,15-18H2,(H,32,35)/t23-,25+,27-,30-/m1/s1	C30H31N3O5	ZUSAVEKAEPAMKG-LIOQXTORSA-N				lincs	LSM-13759;	;formula	C30H31N3O5
chebi:81130				Curcumenone		C15H22O2	HUZJLWLCLJEXEL-NFAWXSAZSA-N	234.33400	CC(=O)CC[C@@H]1[C@H]2CC(=C(C)C)C(=O)C[C@@]12C	InChI=1S/C15H22O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h12-13H,5-8H2,1-4H3/t12-,13-,15+/m1/s1				cas	100347-96-4;	;kegg	C17492;	;formula	C15H22O2
chebi:117839				1-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		YDWJBUOXSRVMJV-WWMMDOJLSA-N	C29H45N5O6	559.699	InChI=1S/C29H45N5O6/c1-18-15-34(19(2)17-35)28(36)24-14-23(30-29(37)31-27-21(4)32-40-22(27)5)11-12-25(24)39-20(3)10-8-9-13-38-26(18)16-33(6)7/h11-12,14,18-20,26,35H,8-10,13,15-17H2,1-7H3,(H2,30,31,37)/t18-,19+,20+,26-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-29288;	;formula	C29H45N5O6
chebi:130646				[(3aS,4R,9bS)-8-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		InChI=1S/C26H27FN2O4S/c1-28-24-12-5-18(17-3-6-19(27)7-4-17)15-23(24)26-22(25(28)16-30)13-14-29(26)34(31,32)21-10-8-20(33-2)9-11-21/h3-12,15,22,25-26,30H,13-14,16H2,1-2H3/t22-,25-,26-/m0/s1	CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC=C(C=C4)F)S(=O)(=O)C5=CC=C(C=C5)OC)CO	C26H27FN2O4S	PQJWBSIFBZYFSG-HRNNMHKYSA-N	482.569				lincs	LSM-42195;	;formula	C26H27FN2O4S
chebi:74320				(18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoyl-CoA(4-)		(18Z,21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontahexaenoyl-coenzyme A(4-)	1284.33100	3-oxo-all-cis-(omega-3)-hexatriacontahexanoyl-CoA(4-)	C57H88N7O18P3S	(18Z,21Z,24Z,27Z,30Z,33Z)-3-ketohexatriacontahexaenoyl-CoA(4-)	3-oxo-C36:6(omega-3)-CoA(4-)	CQOJMVGIWJUDPZ-JSNRCNKJSA-J	3-oxo-(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4-)	3-oxo-(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA	InChI=1S/C57H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,43-44,46,50-52,56,68-69H,4,7,10,13,16,19,22-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t46-,50-,51-,52+,56-/m1/s1	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-keto-(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4-)	(18Z,21Z,24Z,27Z,30Z,33Z)-3-ketohexatriacontahexaenoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(18Z,21Z,24Z,27Z,30Z,33Z)-3-oxotetratriconta-18,21,24,27,30,33-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}		chebi:84948	chebi:57347		formula	C57H88N7O18P3S
chebi:15351		chebi:22192	chebi:40470	chebi:13712	chebi:2408		acetyl-CoA		AcCoA	809.57208	3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)	S-acetyl-CoA	InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1	ZSLZBFCDCINBPY-ZSJPKINUSA-N	Acetyl-CoA	Acetyl coenzyme A	CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C23H38N7O17P3S	S-acetyl-coenzyme A		chebi:17984		wikipedia	Acetyl-CoA;	;um-bbd_compid	c0031;	;pdbechem	ACO;	;kegg	C00024;	;formula	C23H38N7O17P3S;	;cas	72-89-9;	;ecmdb	ECMDB01206;	;reaxys	78145;	;hmdb	HMDB01206;	;ymdb	YMDB00312;	;knapsack	C00007259;	;pmid	16667687	17242360	3950616	16101314	18613815	17189273	12527305	16708165	19356710	17631502	19596230	12739170	15247244	19914586
chebi:9717				Triglochinin		OC[C@H]1O[C@@H](O\\C(C#N)=C(CC(O)=O)\\C=C/C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	C14H17NO10	InChI=1S/C14H17NO10/c15-4-7(6(3-10(19)20)1-2-9(17)18)24-14-13(23)12(22)11(21)8(5-16)25-14/h1-2,8,11-14,16,21-23H,3,5H2,(H,17,18)(H,19,20)/b2-1-,7-6-/t8-,11-,12+,13-,14-/m1/s1	LABCALMTQNDOAI-PKNBYVPASA-N	359.286	2-Hexenedioic acid,4-(cyano(beta-D-glucopyranosyloxy)methylene)-, (E,Z)-	Triglochinin		chebi:23436		cas	28876-11-1;	;kegg	C08342;	;knapsack	C00001457;	;formula	C14H17NO10
chebi:32155		chebi:45754		stigmatellin A		2-[(3S,4S,5S,6S,7E,9E,11E)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trien-1-yl]-8-hydroxy-5,7-dimethoxy-3-methyl-4H-chromen-4-one	UZHDGDDPOPDJGM-CVOZLMQJSA-N	InChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3/b13-11+,14-12+,18-10+/t19-,21+,22-,29-/m0/s1	Stigmatellin	CO[C@@H](\\C=C\\C=C\\C(\\C)=C\\C)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C	514.65030	C30H42O7		chebi:35618		wikipedia	Stigmatellin;	;pdbechem	SMA;	;kegg	C12148;	;formula	C30H42O7	514.65030;	;cas	91682-96-1;	;metacyc	CPD0-1686;	;reaxys	8595371;	;knapsack	C00018584;	;pmid	18701458	6429114	10840951	2987042	24467536
chebi:70845				N-acyl-15-methylhexadecasphinganine		N-acyl-15-methylhexadecasphinganine	N-acyl-15-methylhexadecadihydrosphingosine	C18H36NO3R	CC(C)CCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O		chebi:17761		formula	C18H36NO3R
chebi:78250				valerylsalicylic acid		CCCCC(=O)Oc1ccccc1C(O)=O	Salicylic acid, valerate	O-valerylsalicylic acid	valeryl salicylate	2-pentanoyloxybenzoic acid	2-(pentanoyloxy)benzoic acid	O-pentanoylsalicylic acid	2-valeryloxybenzoic acid	WJHZBTMHUNVIKC-UHFFFAOYSA-N	C12H14O4	222.23720	InChI=1S/C12H14O4/c1-2-3-8-11(13)16-10-7-5-4-6-9(10)12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)		chebi:50871	chebi:22723		cas	64206-54-8;	;lincs	LSM-25643;	;pmid	9927229	7872783	9836494	9689531	9990676;	;formula	C12H14O4;	;reaxys	3292055
chebi:83078				(3Z)-9-methyldec-3-en-1-yl hydrogen sulfate		InChI=1S/C11H22O4S/c1-11(2)9-7-5-3-4-6-8-10-15-16(12,13)14/h4,6,11H,3,5,7-10H2,1-2H3,(H,12,13,14)/b6-4-	KFSZKAMIIWDKKZ-XQRVVYSFSA-N	250.35500	CC(C)CCCC\\C=C/CCOS(O)(=O)=O	(3Z)-9-methyldec-3-en-1-yl hydrogen sulfate	C11H22O4S		chebi:25704	chebi:26819		formula	C11H22O4S
chebi:38203				chlorophyll c2		608.92578	chlorophyll c2	QDRBYWCRXZZVLY-QRKQXEOSSA-L	C35H28MgN4O5	InChI=1S/C35H30N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-14,31H,1-2H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b11-10+,22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;	COC(=O)C1C(=O)c2c(C)c3=CC4=N\\C(=C/c5c(C=C)c(C)c6\\C=C7/N=C(C(\\C=C\\C(O)=O)=C/7C)C1=c2n3[Mg]n56)\\C(C)=C4C=C		chebi:36244	chebi:25248		beilstein	5801049	6996841;	;come	MOL000010;	;formula	C35H28MgN4O5
chebi:17975		chebi:20501	chebi:12647	chebi:12067	chebi:12070	chebi:1988		5,10-(methanylylidene)tetrahydromethanopterin		5,10-(methanylylidene)tetrahydromethanopterin	InChI=1S/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,12-14,17-20,22,24-26,30,38-39,42-44H,7-11H2,1-2H3,(H6-,32,33,34,35,40,41,45,46,47,48,49)/p+1/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1	1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]phenyl}-1-deoxy-5-O-(5-O-{[(1S)-1,3-dicarboxypropoxy](hydroxy)phosphoryl}-alpha-D-ribofuranosyl)-D-ribitol	5,10-Methenyltetrahydromethanopterin	[H][C@]12[C@H](C)Nc3nc(N)[nH]c(=O)c3[N+]1=CN([C@@H]2C)c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1	RANKJVUGLXUXOL-CAFBYHECSA-O	5,10-Methenyl-5,6,7,8-tetrahydromethanopterin	N5,N10-Methenyltetrahydromethanopterin	C31H44N6O16P	787.68566				um-bbd_compid	c0349;	;kegg	C04330;	;formula	C31H44N6O16P
chebi:29167		chebi:10678	chebi:15173		tRNA(Cys)		transfer RNA-Cys	tRNA(Cys)	cysteine tRNA		chebi:17843		kegg	C01639
chebi:120694				3-(1H-indol-3-yl)propanoic acid [2-[tert-butyl-(phenylmethyl)amino]-2-oxoethyl] ester		392.492	C24H28N2O3	HZXOWBLBPRWBTK-UHFFFAOYSA-N	InChI=1S/C24H28N2O3/c1-24(2,3)26(16-18-9-5-4-6-10-18)22(27)17-29-23(28)14-13-19-15-25-21-12-8-7-11-20(19)21/h4-12,15,25H,13-14,16-17H2,1-3H3	CC(C)(C)N(CC1=CC=CC=C1)C(=O)COC(=O)CCC2=CNC3=CC=CC=C32		chebi:46867		lincs	LSM-32136;	;formula	C24H28N2O3
chebi:50318				pizotifen(1+)		FIADGNVRKBPQEU-UHFFFAOYSA-O	296.45072	InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3/p+1	C19H22NS	C[NH+]1CCC(CC1)=C1c2ccccc2CCc2sccc12				formula	C19H22NS
chebi:31222				Anhydrolycorinone		Anhydrolycorinone	265.264	UJOHABFHKQHIKS-UHFFFAOYSA-N	O=c1n2CCc3cccc(c23)c2cc3OCOc3cc12	C16H11NO3	InChI=1S/C16H11NO3/c18-16-12-7-14-13(19-8-20-14)6-11(12)10-3-1-2-9-4-5-17(16)15(9)10/h1-3,6-7H,4-5,8H2				kegg	C12250;	;knapsack	C00024363;	;formula	C16H11NO3
chebi:62065				chondroitin 6'-sulfate anion		chondroitin 6'-sulfate	H2O(C14H19NO14S)n	chondroitin 6'-sulfate polyanion	chondroitin sulfate C polyanion	chondroitin sulfate C anion		chebi:62196		formula	H2O(C14H19NO14S)n
chebi:38967				1-phenyl-1H-1,2,4-triazole		1-phenyl-1H-1,2,4-triazole	InChI=1S/C8H7N3/c1-2-4-8(5-3-1)11-7-9-6-10-11/h1-7H	CGRLXLHYYDSTKR-UHFFFAOYSA-N	c1ccc(cc1)-n1cncn1	145.16130	C8H7N3				beilstein	116495;	;cas	13423-60-4;	;formula	C8H7N3
chebi:33131				1H-arsole		128.00410	InChI=1S/C4H5As/c1-2-4-5-3-1/h1-5H	NXHAKHHKDBVHPV-UHFFFAOYSA-N	C4H5As	[AsH]1C=CC=C1	1H-arsole		chebi:37177		formula	C4H5As
chebi:91287				(5S)-hydroperoxy-18-hydroxy-EPE		350.450	(5S)-hydroperoxy-18-hydroxy-(6E,8Z,11Z,14Z,16E)-eicosapentaenoic acid	JIOJPWROWDJRKM-PJNQMQIHSA-N	(5S)-hydroperoxy-18-HEPE	InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18?,19-/m1/s1	(5S)-hydroperoxy-18-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid	C(CC)(/C=C/C=C\\C/C=C\\C\\C=C/C=C/[C@H](CCCC(=O)O)OO)O	5(S)-HP-18-HEPE	(5S,6E,8Z,11Z,14Z,16E)-5-hydroperoxy-18-hydroxyicosapentaenoic acid	C20H30O5	(5S,6E,8Z,11Z,14Z,16E)-5-hydroperoxy-18-hydroxyicosa-6,8,11,14,16-pentaenoic acid		chebi:64009	chebi:15904	chebi:24654	chebi:61051	chebi:23899		reaxys	14339385;	;formula	C20H30O5;	;pmid	17114001
chebi:48988				8-hydroxyquinolin-2(1H)-one		ZXZKYYHTWHJHFT-UHFFFAOYSA-N	8-hydroxyquinolin-2(1H)-one	161.15742	8-hydroxy-2-quinolone	Oc1cccc2ccc(=O)[nH]c12	C9H7NO2	InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)				beilstein	472106;	;formula	C9H7NO2
chebi:115541				1-cyclohexyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methylthiourea		RYJYEOJHMSTHSG-UHFFFAOYSA-N	288.432	InChI=1S/C12H20N2O2S2/c1-14(11-5-3-2-4-6-11)12(17)13-10-7-8-18(15,16)9-10/h7,11H,2-6,8-9H2,1H3,(H,13,17)	CN(C1CCCCC1)C(=S)NC2=CCS(=O)(=O)C2	C12H20N2O2S2				lincs	LSM-26998;	;formula	C12H20N2O2S2
chebi:83361		chebi:84478		N-hexacosanoylsphingosine-1-phosphocholine		sphingomyelin (d18:1/26:0)	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCCCCC	N-(hexacosanoyl)-sphing-4-enine-1-phosphocholine	InChI=1S/C49H99N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h40,42,47-48,52H,6-39,41,43-46H2,1-5H3,(H-,50,53,54,55)/b42-40+/t47-,48+/m0/s1	N-cerotoylsphing-4-enine-1-phosphocholine	C49H99N2O6P	VRAWSAPVSSLIRI-MVUJCARGSA-N	(2S,3R,4E)-2-(hexacosanoylamino)-3-hydroxyoctadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	N-hexacosanoylsphing-4-enine-1-phosphocholine	(2S,3R,4E)-2-(hexacosanoylamino)-3-hydroxyoctadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate	C26 Sphingomyelin	SM(d18:1/26:0)	N-cerotoylsphingosine-1-phosphocholine	843.29390		chebi:72538	chebi:17636		hmdb	HMDB11698;	;formula	C49H99N2O6P;	;lipid_maps_instance	LMSP03010010
chebi:541975		chebi:4802		epiandrosterone		d-Epiandrosterone	290.44030	[H][C@@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2	C19H30O2	3-Epiandrosterone	3beta-hydroxy-5alpha-androstan-17-one	3beta-Hydroxyetioallocholan-17-one	Isoandrosterone	QGXBDMJGAMFCBF-LUJOEAJASA-N	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1	iso-Androsterone		chebi:36836	chebi:19168		wikipedia	Epiandrosterone;	;kegg	C07635;	;hmdb	HMDB00365;	;formula	C19H30O2;	;lipid_maps_instance	LMST02020023;	;cas	481-29-8;	;metacyc	CPD-13750;	;reaxys	1884007;	;pmid	12054855	18307294
chebi:128024				[(1R)-1'-[(2,5-difluorophenyl)methyl]-7-methoxy-9-methyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		441.514	MMMDBRZAUZWGES-NRFANRHFSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CCN(CC4)CC5=C(C=CC(=C5)F)F)CO	C25H29F2N3O2	InChI=1S/C25H29F2N3O2/c1-29-22-12-18(32-2)4-5-19(22)23-24(29)21(14-31)28-15-25(23)7-9-30(10-8-25)13-16-11-17(26)3-6-20(16)27/h3-6,11-12,21,28,31H,7-10,13-15H2,1-2H3/t21-/m0/s1				lincs	LSM-39580;	;formula	C25H29F2N3O2
chebi:131429				carcinine		N-[2-(1H-imidazol-4-yl)ethyl]-beta-alaninamide	InChI=1S/C8H14N4O/c9-3-1-8(13)11-4-2-7-5-10-6-12-7/h5-6H,1-4,9H2,(H,10,12)(H,11,13)	C8H14N4O	182.223	ANRUJJLGVODXIK-UHFFFAOYSA-N	beta-Alanylhistamine	beta-alaninylhistamine	N1C=C(N=C1)CCNC(CCN)=O		chebi:29347		cas	56897-53-1;	;pmid	26653853	24220875	26923590	26372004	2421673	26765065	26713872;	;formula	C8H14N4O;	;reaxys	6804743
chebi:309594				oxybuprocaine		Oxibuprokain	oxybuprocainum	BENOXINATE	oxybuprocaine	Oxyriprocaine	308.41580	CMHHMUWAYWTMGS-UHFFFAOYSA-N	Oxybucaine	Oxbarukain	4-Amino-3-butoxy-2-(diethylamino)ethyl ester benzoic acid	4-Amino-3-butoxy-benzoic acid 2-diethylamino-ethyl ester	2-(diethylamino)ethyl 4-amino-3-butoxybenzoate	CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC	C17H28N2O3	Benoxinate	InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3	Benoxil	oxibuprocaina	4-Amino-3-n-butoxy-benzoesaeure-diaethylaminoaethylester	Butoxyaminobenzoyldiethylaminoethanol		chebi:46668	chebi:36054		wikipedia	Oxybuprocaine;	;beilstein	2288926;	;lincs	LSM-2069;	;kegg	D08319;	;hmdb	HMDB15029;	;formula	C17H28N2O3;	;patent	GB654484;	;cas	99-43-4;	;drugbank	DB00892;	;pmid	6621359	8214534	25360701	3598888	9989796	9013953;	;reaxys	2288926
chebi:108521				6-ethyl-2,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-5-one		C10H13N3O	191.230	CCC1=C(N2C(=NC1=O)C=C(N2)C)C	FBHVFEGXJUSOCQ-UHFFFAOYSA-N	InChI=1S/C10H13N3O/c1-4-8-7(3)13-9(11-10(8)14)5-6(2)12-13/h5,12H,4H2,1-3H3				lincs	LSM-19896;	;formula	C10H13N3O
chebi:34894				Norethindrone enanthate		17alpha-Ethynyl-17beta-heptanoyloxy-4-estren-3-one	Norethisterone enanthate	InChI=1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23+,24-,26-,27-/m0/s1	C27H38O3	Norethindrone enanthate	APTGJECXMIKIET-WOSSHHRXSA-N	410.590	CCCCCCC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C				cas	3836-23-5;	;kegg	C14486	D08285;	;formula	C27H38O3
chebi:78920				dotriacontapentaenoic acid		dotriacontapentaenoic acids		chebi:26208	chebi:59202	chebi:27283		formula	
chebi:114751				2-chloro-N-[[5-(4-morpholinyl)-2-thiophenyl]methylideneamino]-5-(trifluoromethyl)aniline		GPRVDBNZTWBIJR-UHFFFAOYSA-N	InChI=1S/C16H15ClF3N3OS/c17-13-3-1-11(16(18,19)20)9-14(13)22-21-10-12-2-4-15(25-12)23-5-7-24-8-6-23/h1-4,9-10,22H,5-8H2	C16H15ClF3N3OS	C1COCCN1C2=CC=C(S2)C=NNC3=C(C=CC(=C3)C(F)(F)F)Cl	389.825				lincs	LSM-26213;	;formula	C16H15ClF3N3OS
chebi:79513				Cyclic-3,20-bis(1,2-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha,6alpha-epoxypregnane-3,20-dione		InChI=1S/C27H40O7/c1-16(28)33-19-14-23(2)18(5-6-20(23)25(4)29-9-10-30-25)17-13-21-27(34-21)15-26(31-11-12-32-26)8-7-24(27,3)22(17)19/h17-22H,5-15H2,1-4H3/t17-,18-,19+,20-,21-,22+,23-,24+,27-/m0/s1	C27H40O7	CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]2C2(C)OCCO2)[C@@H]2C[C@@H]3O[C@@]33CC4(CC[C@]3(C)[C@@H]12)OCCO4	RIHYEPXTXIUQGL-IMCUMJJXSA-N	476.60230				kegg	C14990;	;formula	C27H40O7
chebi:3322				Callichiline		C42H48N4O5	Callichiline	COC(=O)C1=C2Nc3ccccc3[C@@]22CCN3C[C@]4(C[C@@H]5C[C@]67CCO[C@H]6CCN6CC[C@]44c8cccc(OC)c8N[C@]54[C@H]76)[C@@H]4OCC[C@]4(C1)[C@@H]23	AXSFWIGDSYMZQJ-JSVKVMEJSA-N	688.856	InChI=1S/C42H48N4O5/c1-48-29-9-5-7-27-31(29)44-42-24-20-37-13-18-50-30(37)10-15-45(35(37)42)17-12-41(27,42)39(21-24)23-46-16-11-40-26-6-3-4-8-28(26)43-32(40)25(33(47)49-2)22-38(34(40)46)14-19-51-36(38)39/h3-9,24,30,34-36,43-44H,10-23H2,1-2H3/t24-,30-,34-,35-,36+,37+,38-,39+,40-,41-,42-/m0/s1				cas	31230-09-8;	;kegg	C09088;	;knapsack	C00001698;	;formula	C42H48N4O5
chebi:37317				lanthanum(2+)		La	lanthanum(2+)	lanthanum(II) cation	[La++]	InChI=1S/La/q+2	lanthanum(2+) ion	La(2+)	QPRFPZGRQQKMEX-UHFFFAOYSA-N	138.90550				gmelin	17246;	;formula	La
chebi:112127				4-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		491.602	ZTWKONBDQSNZML-HKARXFIJSA-N	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C	C24H33N3O6S	InChI=1S/C24H33N3O6S/c1-16-13-25-17(2)15-33-22-11-6-18(12-21(22)24(28)27(3)14-23(16)32-5)26-34(29,30)20-9-7-19(31-4)8-10-20/h6-12,16-17,23,25-26H,13-15H2,1-5H3/t16-,17-,23+/m0/s1		chebi:24995		lincs	LSM-23539;	;formula	C24H33N3O6S
chebi:118871				2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-N-(2-pyridin-4-ylethyl)acetamide		InChI=1S/C21H32N4O5/c26-15-19-18(24-21(28)14-25-9-11-29-12-10-25)2-1-17(30-19)13-20(27)23-8-5-16-3-6-22-7-4-16/h3-4,6-7,17-19,26H,1-2,5,8-15H2,(H,23,27)(H,24,28)/t17-,18+,19+/m0/s1	C21H32N4O5	C1C[C@H]([C@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)CN3CCOCC3	ZJAQJJRCHWWGEL-IPMKNSEASA-N	420.503		chebi:22475		lincs	LSM-30320;	;formula	C21H32N4O5
chebi:34795				3-isobutyl-1-methyl-7H-xanthine		1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione	3-isobutyl-1-methylxanthine	222.24392	CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O	3-isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione	3-Isobutyl-1-methyxanthine	1-methyl-3-(2-methylpropyl)-3,7-dihydro-1H-purine-2,6-dione	IBMX	C10H14N4O2	APIXJSLKIYYUKG-UHFFFAOYSA-N	1-methyl-3-isobutylxanthine	InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)		chebi:48518		beilstein	247859;	;pdbechem	IBM;	;kegg	C13708;	;formula	C10H14N4O2;	;cas	28822-58-4;	;lincs	LSM-24983
chebi:66888				(2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate(2-)		WCJYZUFKKTYNLB-ARITWGJRSA-L	210.14030	InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2/b2-1+,5-4+,7-3-	(2Z,4E,7E)-2-hydroxy-6-oxonona-2,4,7-trienedioate	O\\C(=C/C=C/C(=O)/C=C/C([O-])=O)C([O-])=O	C9H6O6		chebi:58637		formula	C9H6O6
chebi:79555				Hydroxystenozole		326.47570	C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5[nH]ncc5C[C@]4(C)[C@H]3CC[C@]12C	C21H30N2O	OIIHTRLQCQVVQC-OBQKJFGGSA-N	17alpha-Methyl-2'H-androsta-2,4-dieno[3,2-c]pyrazol-17beta-ol	InChI=1S/C21H30N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h10,12,15-17,24H,4-9,11H2,1-3H3,(H,22,23)/t15-,16+,17+,19+,20+,21+/m1/s1				cas	5697-57-4;	;kegg	C15033;	;formula	C21H30N2O
chebi:48938				(25S)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol		C27H48O4	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@H](C)CO	436.66762	InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16-,17+,18-,19+,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1	(25S)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol	XJZGNVBLVFOSKJ-SFQJQOGLSA-N		chebi:17278		beilstein	6068471;	;formula	C27H48O4
chebi:34830				mefenacet		2-(1,3-Benzothiazol-2-yloxy)-N-methylacetanilide	InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3	Mefenacet	XIGAUIHYSDTJHW-UHFFFAOYSA-N	C16H14N2O2S	CN(C(=O)COc1nc2ccccc2s1)c1ccccc1	298.361				cas	73250-68-7;	;kegg	C14525;	;formula	C16H14N2O2S
chebi:46851				N-(2-hydroxyethyl)piperazine		N-(2-hydroxyethyl)piperazines		chebi:23981		formula	
chebi:61550				5,5-dimethyl-3-(1-thiocyanatoethyl)dihydro-2(3H)-furanone		1-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl thiocyanate	VLQQCKVDIVJXFO-UHFFFAOYSA-N	C9H13NO2S	3-(1-thiocyanatoethyl)-5,5-dimethylbutyrolactone	199.27000	CC(SC#N)C1CC(C)(C)OC1=O	InChI=1S/C9H13NO2S/c1-6(13-5-10)7-4-9(2,3)12-8(7)11/h6-7H,4H2,1-3H3	5,5-dimethyl-3-(1-thiocyanatoethyl)butyrolactone		chebi:22950		pmid	8075360;	;formula	C9H13NO2S
chebi:57461				leukotriene B4(1-)		CCCCC\\C=C/C[C@@H](O)\\C=C\\C=C\\C=C/[C@@H](O)CCCC([O-])=O	C20H31O4	(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate	VNYSSYRCGWBHLG-AMOLWHMGSA-M	leukotriene B4 anion	335.45770	InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1	leukotriene B4		chebi:62942	chebi:36059		formula	C20H31O4
chebi:6933				midodrine		DL-N1-(beta-Hydroxy-2,5-dimethoxyphenethyl)glycinamid	(+-)-2-amino-N-(beta-hydroxy-2,5-dimethoxyphenethyl)acetamide	midodrinum	1-(2',5'-Dimethoxyphenyl)-2-glycinamidoethanol	midodrine	midodrina	COc1ccc(OC)c(c1)C(O)CNC(=O)CN	InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)	PTKSEFOSCHHMPD-UHFFFAOYSA-N	rac-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]glycinamide	254.28230	C12H18N2O4	2-Amino-N-(2,5-dimethoxy-beta-hydroxyphenethyl)acetamide		chebi:22475	chebi:35618	chebi:35681		wikipedia	Midodrine;	;cas	42794-76-3;	;lincs	LSM-1815;	;kegg	C07890	D08220;	;hmdb	HMDB14356;	;formula	C12H18N2O4;	;patent	GB1003659	US3340298;	;beilstein	2384653;	;drugbank	DB00211;	;reaxys	2384653;	;pmid	16676655	11096750	18410283	20844343	22436941	19522958	20376815	21343575	17901021	21801220	18840368	23051063	15273244
chebi:79911				1-(o-Chlorophenyl)-1-(p-chlorophenyl)ethane		MVWVMBLDBKTOJG-UHFFFAOYSA-N	C14H12Cl2	InChI=1S/C14H12Cl2/c1-10(11-6-8-12(15)9-7-11)13-4-2-3-5-14(13)16/h2-10H,1H3	251.15100	CC(c1ccc(Cl)cc1)c1ccccc1Cl	1-Chloro-2-[1-(4-chlorophenyl)ethyl]benzene				kegg	C15410;	;formula	C14H12Cl2
chebi:9066				L-adenosylselenomethionine		Se-Adenosylselenomethionine	C[Se+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	C15H23N6O5Se	GGJFWMOVUFBSIN-AIRLBKTGSA-O	InChI=1S/C15H22N6O5Se/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1	[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)selenonium	446.34000	Se-adenosyl-L-selenomethionine		chebi:22260		pdbechem	EEM;	;kegg	C05691;	;pmid	6956900	13913746	14505379	11123891	15491157	15491158	16166264;	;formula	C15H23N6O5Se;	;reaxys	10615517
chebi:110806				N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C24H33N3O5S	475.603	InChI=1S/C24H33N3O5S/c1-17-14-26(3)18(2)16-32-22-13-19(25-33(29,30)20-9-7-6-8-10-20)11-12-21(22)24(28)27(4)15-23(17)31-5/h6-13,17-18,23,25H,14-16H2,1-5H3/t17-,18-,23+/m1/s1	KVPJAUDUDGITLT-PNCHPQGNSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-22250;	;formula	C24H33N3O5S
chebi:118691				N-[(2R,3S,6R)-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-phenylbenzenesulfonamide		499.628	InChI=1S/C25H33N5O4S/c1-29(2)16-21-17-30(28-26-21)15-14-22-10-13-24(25(18-31)34-22)27-35(32,33)23-11-8-20(9-12-23)19-6-4-3-5-7-19/h3-9,11-12,17,22,24-25,27,31H,10,13-16,18H2,1-2H3/t22-,24+,25+/m1/s1	CN(C)CC1=CN(N=N1)CC[C@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4	C25H33N5O4S	DSJATXUDYPTXRQ-VJTSUQJLSA-N				lincs	LSM-30140;	;formula	C25H33N5O4S
chebi:129591				(6R,7S,8S)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		UAWVXLNJAFZMLT-BKSPAHHJSA-N	InChI=1S/C26H26N2O5/c1-16(2)3-4-17-5-7-18(8-6-17)25-20-12-27(13-24(30)28(20)21(25)14-29)26(31)19-9-10-22-23(11-19)33-15-32-22/h5-11,16,20-21,25,29H,12-15H2,1-2H3/t20-,21+,25-/m0/s1	446.496	CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5	C26H26N2O5				lincs	LSM-41142;	;formula	C26H26N2O5
chebi:132841				clodinafop		C=1C(=C(N=CC1Cl)OC=2C=CC(=CC2)O[C@@H](C(O)=O)C)F	311.693	(2R)-2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoic acid	YUIKUTLBPMDDNQ-MRVPVSSYSA-N	InChI=1S/C14H11ClFNO4/c1-8(14(18)19)20-10-2-4-11(5-3-10)21-13-12(16)6-9(15)7-17-13/h2-8H,1H3,(H,18,19)/t8-/m1/s1	C14H11ClFNO4		chebi:35618	chebi:25384		beilstein	10562170;	;formula	C14H11ClFNO4;	;pesticides	clodinafop;	;cas	114420-56-3;	;agr	IND43870723	IND44076496;	;pmid	16047877	10557330	24121741	19290455	19784963	19594140	26065513	16977528	19756846;	;reaxys	10562170
chebi:28745		chebi:13068	chebi:21419	chebi:6337		L-xylo-hex-3-ulonolactone		InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,4-5,7-8,10H,1H2/t2-,4-,5+/m0/s1	176.12412	L-xylo-hex-3-ulono-1,4-lactone	[H][C@@]1(OC(=O)[C@@H](O)C1=O)[C@@H](O)CO	PJBQWWHYTVYMLO-MDZRLIFHSA-N	C6H8O6	L-xylo-hex-3-ulonolactone		chebi:37427		formula	C6H8O6
chebi:62650				alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer		alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer	C59H102N3O32R	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	GalNAcalpha1-3(Fucalpha1-2)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta1-1Cer	1365.44210	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide	(Gal)2 (GalNAc)1 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	Type IA glycolipid	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]acetamide		chebi:24121	chebi:36642		kegg	G00042;	;pmid	3392043	1373469;	;formula	C59H102N3O32R
chebi:3792				cobalt-precorrin-4		Cobalt-precorrin 4	InChI=1S/C44H51N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15,17,20,23-24H,5-14,16,18-19H2,1-4H3,(H8,46,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+2/p-1/b28-15-;/t20?,23-,24-,41-,42+,43+,44?;/m1./s1	VHHGJROBFDFFAE-QTESGACZSA-M	C44H50CoN4O16	949.81820	CC1OC(=O)C[C@@]2(C)[C@H](CCC(O)=O)C3=CC4=[N+]5C(=Cc6c(CC(O)=O)c(CCC(O)=O)c7CC8=[N+]9C(=C(CC(O)=O)[C@@]8(C)CCC(O)=O)C12N3[Co--]59n67)[C@@H](CCC(O)=O)[C@]4(C)CC(O)=O		chebi:33906		kegg	C11540;	;formula	C44H50CoN4O16
chebi:63772				1-oleoyl-3-alpha-D-galactosyl-sn-glycerol		MBFYCKZNLJDPEC-YTBGJVRDSA-N	3-O-alpha-D-Galp-1-O-Ole-sn-GRO	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	3-O-alpha-D-galactopyranosyl-1-O-oleoyl-sn-glycerol	(2S)-3-(alpha-D-galactopyranosyloxy)-2-hydroxypropyl (9Z)-octadec-9-enoate	1-O-(9Z)-octadec-9-enoyl-3-O-(alpha-D-galactosyl)-sn-glycerol	1-O-oleoyl-3-O-(alpha-D-galactosyl)-sn-glycerol	(9Z)-octadec-9-enoyl-3-alpha-D-galactosyl-sn-glycerol	1-O-oleoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol	C27H52O9	(2S)-3-(alpha-D-galactopyranosyloxy)-2-hydroxypropyl oleate	520.69640	1-O-(9Z)-octadec-9-enoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol	InChI=1S/C27H52O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h21-22,24-29,31-33H,2-20H2,1H3/t21-,22-,24+,25+,26-,27+/m1/s1		chebi:63771		reaxys	21669283;	;formula	C27H52O9;	;pmid	21601180
chebi:3432				Carpacin		COc1cc2OCOc2cc1\\C=C\\C	InChI=1S/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3-6H,7H2,1-2H3/b4-3+	C11H12O3	Carpacin	OTRFVHWXENKCEG-ONEGZZNKSA-N	192.212				cas	23953-63-1;	;kegg	C10435;	;knapsack	C00002721;	;formula	C11H12O3
chebi:66810				ochrocarpinone C		C33H42O5	CC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)(C(=O)C3=C2OC(C3)C(C)(C)O)C1(C)C	PHBDYBJOGVFIQU-UHFFFAOYSA-N	518.68360	5-benzoyl-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-7,9-bis(3-methylbut-2-en-1-yl)-3,5,6,7,8,9-hexahydro-5,9-methanocycloocta[b]furan-4,10(2H)-dione	InChI=1S/C33H42O5/c1-20(2)14-15-23-19-32(17-16-21(3)4)28-24(18-25(38-28)31(7,8)37)27(35)33(29(32)36,30(23,5)6)26(34)22-12-10-9-11-13-22/h9-14,16,23,25,37H,15,17-19H2,1-8H3		chebi:3992	chebi:67265	chebi:76224	chebi:37407	chebi:51689	chebi:26878		pmid	12141854;	;formula	C33H42O5;	;reaxys	9307470
chebi:128269				N-[[(3S,9S,10R)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	HICHWNNNCJDVID-LDIMMVFUSA-N	706.215	C32H43ClF3N3O7S	InChI=1S/C32H43ClF3N3O7S/c1-21-18-39(22(2)20-40)31(42)27-17-25(37-47(43,44)26-11-8-24(33)9-12-26)10-13-28(27)46-23(3)7-5-6-16-45-29(21)19-38(4)30(41)14-15-32(34,35)36/h8-13,17,21-23,29,37,40H,5-7,14-16,18-20H2,1-4H3/t21-,22-,23+,29-/m1/s1		chebi:24995		lincs	LSM-39824;	;formula	C32H43ClF3N3O7S
chebi:78555				saturated fatty ester C36H72O2		536.95568	[*]C(=O)O[*]	C36H72O2		chebi:35748		formula	C36H72O2
chebi:35971				6-hydroxy monocarboxylic acid		6-hydroxy monocarboxylic acids		chebi:35868		formula	
chebi:76959				19-HEPE		(5Z,8Z,11Z,14Z,17Z)-19-hydroxyicosapentaenoic acid	C20H30O3	(5Z,8Z,11Z,14Z,17Z)-19-hydroxyicosa-5,8,11,14,17-pentaenoic acid	InChI=1S/C20H30O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,15,17,19,21H,2,7-8,13-14,16,18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10-,17-15-	CC(O)\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O	SQEKYOLLXDEHLF-LJFNSOSFSA-N	19-hydroxy-(5Z,8Z,11Z,14Z,17Z)-icosapentaenoic acid	318.45040	19-hydroxy-(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoic acid	(5Z,8Z,11Z,14Z,17Z)-19-hydroxyeicosapentaenoic acid		chebi:72799		pmid	8806734	9437847;	;formula	C20H30O3
chebi:123279				2-(phenylmethyl)-5-[4-(phenylmethyl)-1-piperidinyl]-4-oxazolecarbonitrile		357.449	C1CN(CCC1CC2=CC=CC=C2)C3=C(N=C(O3)CC4=CC=CC=C4)C#N	InChI=1S/C23H23N3O/c24-17-21-23(27-22(25-21)16-19-9-5-2-6-10-19)26-13-11-20(12-14-26)15-18-7-3-1-4-8-18/h1-10,20H,11-16H2	C23H23N3O	LXEMPRNXHOVTQT-UHFFFAOYSA-N				lincs	LSM-34721;	;formula	C23H23N3O
chebi:32914				cetylpyridinium		304.53316	InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1	NEUSVAOJNUQRTM-UHFFFAOYSA-N	N-hexadecylpyridinium	CCCCCCCCCCCCCCCC[n+]1ccccc1	C21H38N	1-hexadecylpyridinium				cas	7773-52-6;	;beilstein	1431415;	;gmelin	342398;	;formula	C21H38N
chebi:104839				4-(dimethylamino)-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C	InChI=1S/C29H50N4O7S/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-28(35)12-10-15-31(4)5)13-14-26(25)40-23(3)11-8-9-16-39-27(21)19-32(6)41(7,37)38/h13-14,17,21-23,27,34H,8-12,15-16,18-20H2,1-7H3,(H,30,35)/t21-,22+,23+,27-/m0/s1	XJLXIOLTLBOFKC-MTPWMDRRSA-N	C29H50N4O7S	598.797		chebi:24995		lincs	LSM-16202;	;formula	C29H50N4O7S
chebi:42464				(2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide		(2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide	C12H10FN3O4	279.22402	(2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE		chebi:48575		pdbechem	FID;	;formula	C12H10FN3O4
chebi:20537				5-adenyl-L-2-aminoadipate 6-semialdehyde		5-adenyl-L-2-aminoadipate 6-semialdehyde		chebi:22490		kegg	C05535
chebi:108216				N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-5-thiazolyl]acetamide		410.491	InChI=1S/C21H22N4O3S/c1-13-5-8-16(9-6-13)19-20(23-14(2)26)29-21(24-19)25-22-12-15-7-10-17(27-3)18(11-15)28-4/h5-12H,1-4H3,(H,23,26)(H,24,25)	HDGPPVFZLOSWLZ-UHFFFAOYSA-N	C21H22N4O3S	CC1=CC=C(C=C1)C2=C(SC(=N2)NN=CC3=CC(=C(C=C3)OC)OC)NC(=O)C		chebi:51681		lincs	LSM-19593;	;formula	C21H22N4O3S
chebi:112573				N-(2-aminophenyl)-4-[[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl-methylamino]methyl]benzamide		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@H](C)CO	InChI=1S/C30H41N7O4/c1-21-16-36(22(2)19-38)29(39)9-6-14-37-25(15-32-34-37)20-41-28(21)18-35(3)17-23-10-12-24(13-11-23)30(40)33-27-8-5-4-7-26(27)31/h4-5,7-8,10-13,15,21-22,28,38H,6,9,14,16-20,31H2,1-3H3,(H,33,40)/t21-,22+,28-/m0/s1	C30H41N7O4	DAHNEQAICFEUKA-TYPXCFOJSA-N	563.692		chebi:22702		lincs	LSM-23983;	;formula	C30H41N7O4
chebi:119973				4-[[2,5-dimethyl-1-(3-pyridinyl)-3-pyrrolyl]methylidene]-5-methyl-2-phenyl-3-pyrazolone		356.421	REBPHPLMEBXQFT-UHFFFAOYSA-N	C22H20N4O	InChI=1S/C22H20N4O/c1-15-12-18(17(3)25(15)20-10-7-11-23-14-20)13-21-16(2)24-26(22(21)27)19-8-5-4-6-9-19/h4-14H,1-3H3	CC1=CC(=C(N1C2=CN=CC=C2)C)C=C3C(=NN(C3=O)C4=CC=CC=C4)C				lincs	LSM-31416;	;formula	C22H20N4O
chebi:64286				aminodeoxyfutalosinate		3-{3-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]propanoyl}benzoate	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O	InChI=1S/C19H19N5O6/c20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(30-18)5-4-11(25)9-2-1-3-10(6-9)19(28)29/h1-3,6-8,12,14-15,18,26-27H,4-5H2,(H,28,29)(H2,20,21,22)/p-1/t12-,14-,15-,18-/m1/s1	JSTYUEOJPRFLHR-SCFUHWHPSA-M	C19H18N5O6	6-amino-6-deoxyfutalosine	aminodeoxyfutalosinate anion	412.37610	aminodeoxyfutalosinate(1-)		chebi:35975		formula	C19H18N5O6
chebi:3668				Choline salicylate		C7H5O3.C5H14NO	Choline salicylate				cas	2016-36-6;	;kegg	D00810;	;formula	C7H5O3.C5H14NO
chebi:130285				1-[(2S,3R)-2-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(2-pyridinyl)ethanone		428.484	C1C2(CN1C(=O)CC3=CC=CC=N3)[C@@H]([C@H](N2C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5	InChI=1S/C25H24N4O3/c30-15-21-23(18-7-2-1-3-8-18)25(29(21)24(32)19-9-6-11-26-14-19)16-28(17-25)22(31)13-20-10-4-5-12-27-20/h1-12,14,21,23,30H,13,15-17H2/t21-,23-/m1/s1	WYNVVLFFXKOHGG-FYYLOGMGSA-N	C25H24N4O3				lincs	LSM-41834;	;formula	C25H24N4O3
chebi:61028				DOTA		404.41550	,4,7,10-Tetraazacyclododecane-N,N',N'',N'''-tetraacetic acid	C16H28N4O8	2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetic acid	Tetraxetan	OC(=O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O	InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)	1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid	DOTA acid	2,2',2',2'''-(1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetryl)tetraacetic acid	1,4,7,10-Dota	WDLRUFUQRNWCPK-UHFFFAOYSA-N				cas	60239-18-1;	;pmid	8772643;	;formula	C16H28N4O8;	;reaxys	1186987
chebi:106008				[2-(methylthio)phenyl]-[1-[oxo(4-thiadiazolyl)methyl]-3-piperidinyl]methanone		CSC1=CC=CC=C1C(=O)C2CCCN(C2)C(=O)C3=CSN=N3	AKURUKNQDJYGJR-UHFFFAOYSA-N	347.458	InChI=1S/C16H17N3O2S2/c1-22-14-7-3-2-6-12(14)15(20)11-5-4-8-19(9-11)16(21)13-10-23-18-17-13/h2-3,6-7,10-11H,4-5,8-9H2,1H3	C16H17N3O2S2		chebi:76224		lincs	LSM-17369;	;formula	C16H17N3O2S2
chebi:35669				(4R)-limonene 1beta,2beta-epoxide		CCEFMUBVSUDRLG-KXUCPTDWSA-N	[H][C@]1(CC[C@@]2(C)O[C@@]2([H])C1)C(C)=C	152.23344	C10H16O	(1R,4R,6S)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane	1beta,2beta-epoxy-4betaH-p-menth-8-ene	(1R,4R,6S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane	InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1		chebi:35672		cas	4680-24-4;	;beilstein	80941;	;formula	C10H16O
chebi:34206				2,2',5,5'-tetrachlorobiphenyl		2,2',5,5'-TCB	InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H	2,3',5,6'-tetrachlorobiphenyl	HCWZEPKLWVAEOV-UHFFFAOYSA-N	2,2',5,5'-Tetrachlorobiphenyl	291.98684	PCB 52	Clc1ccc(Cl)c(c1)-c1cc(Cl)ccc1Cl	2,5,2',5'-tetrachlorobiphenyl	2,2',5,5'-tetrachloro-1,1'-biphenyl	C12H6Cl4		chebi:36720	chebi:23697		cas	35693-99-3;	;beilstein	2053828;	;kegg	C14199;	;formula	C12H6Cl4
chebi:46399				6-amino-3-(2-deoxy-5-O-phosphono-beta-D-ribofuranosyl)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one		6-amino-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one	WZVWDCOJGSHXAJ-QJPTWQEYSA-N	InChI=1S/C14H16N5O7P/c15-14-17-7-2-9-8(1-6(7)13(21)18-14)16-5-19(9)12-3-10(20)11(26-12)4-25-27(22,23)24/h1-2,5,10-12,20H,3-4H2,(H2,22,23,24)(H3,15,17,18,21)/t10-,11+,12+/m0/s1	C14H16N5O7P	6-AMINO-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-3,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])nc2c([H])c3c(nc(N([H])[H])n([H])c3=O)c([H])c12	397.28010				pdbechem	XGA;	;formula	C14H16N5O7P
chebi:110811				1-[(4R,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-cyclohexylurea		ZWIPCDYWVZDKTM-QZTZHPFYSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C	C26H40N4O5	InChI=1S/C26H40N4O5/c1-17-14-30(19(3)31)18(2)16-35-23-12-11-21(28-26(33)27-20-9-7-6-8-10-20)13-22(23)25(32)29(4)15-24(17)34-5/h11-13,17-18,20,24H,6-10,14-16H2,1-5H3,(H2,27,28,33)/t17-,18-,24-/m1/s1	488.621		chebi:24995		lincs	LSM-22255;	;formula	C26H40N4O5
chebi:61515				N-acetyl-L-2-aminoadipic acid semialdehyde		C8H13NO4	N-acetyl-L-2-aminoadipic semialdehyde	N-acetyl-6-oxo-L-norleucine	InChI=1S/C8H13NO4/c1-6(11)9-7(8(12)13)4-2-3-5-10/h5,7H,2-4H2,1H3,(H,9,11)(H,12,13)/t7-/m0/s1	CRVYRJLIQHSUOQ-ZETCQYMHSA-N	187.19310	[H]C(=O)CCC[C@H](NC(C)=O)C(O)=O		chebi:21545		kegg	C12988;	;formula	C8H13NO4
chebi:46872				5-carboxypyridine-2-carboxylate		LVPMIMZXDYBCDF-UHFFFAOYSA-M	C7H4NO4	5-carboxypyridine-2-carboxylate	InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-1	166.11100	OC(=O)c1ccc(nc1)C([O-])=O		chebi:46870		gmelin	847789;	;formula	C7H4NO4
chebi:10075				Xenognosin A		COc1cc(O)ccc1C\\C=C\\c1ccc(O)cc1	InChI=1S/C16H16O3/c1-19-16-11-15(18)10-7-13(16)4-2-3-12-5-8-14(17)9-6-12/h2-3,5-11,17-18H,4H2,1H3/b3-2+	256.297	LOHIEGDVOARVPJ-NSCUHMNNSA-N	C16H16O3	Xenognosin A				cas	76907-79-4;	;kegg	C08731;	;knapsack	C00002390;	;formula	C16H16O3
chebi:107928				2-[[3-butyl-6-(4-morpholinyl)-4-oxo-2-quinazolinyl]thio]acetamide		PSNSJNXUALLYFL-UHFFFAOYSA-N	C18H24N4O3S	InChI=1S/C18H24N4O3S/c1-2-3-6-22-17(24)14-11-13(21-7-9-25-10-8-21)4-5-15(14)20-18(22)26-12-16(19)23/h4-5,11H,2-3,6-10,12H2,1H3,(H2,19,23)	CCCCN1C(=O)C2=C(C=CC(=C2)N3CCOCC3)N=C1SCC(=O)N	376.475				lincs	LSM-19305;	;formula	C18H24N4O3S
chebi:115848				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methylbenzenesulfonamide		InChI=1S/C31H38N4O6S/c1-21-8-6-10-26(14-21)42(38,39)33-25-11-12-27-28(16-25)41-20-23(3)35(30(36)15-24-9-7-13-32-17-24)18-22(2)29(40-5)19-34(4)31(27)37/h6-14,16-17,22-23,29,33H,15,18-20H2,1-5H3/t22-,23-,29-/m1/s1	594.724	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4	YAWHVHOWVVLDOZ-VDWGHMIBSA-N	C31H38N4O6S		chebi:24995		lincs	LSM-27305;	;formula	C31H38N4O6S
chebi:101132				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide		InChI=1S/C22H30N4O7S/c1-14-11-26(34(5,29)30)15(2)13-32-18-7-6-16(24-21(27)19-8-9-23-33-19)10-17(18)22(28)25(3)12-20(14)31-4/h6-10,14-15,20H,11-13H2,1-5H3,(H,24,27)/t14-,15-,20-/m1/s1	C22H30N4O7S	CRZDWKBDRGRNEI-STXHMFSFSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C	494.563		chebi:24995		lincs	LSM-12501;	;formula	C22H30N4O7S
chebi:18065		chebi:23564	chebi:4336	chebi:14100		deacetylcephalosporin C		(6R,7R)-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/t7-,9-,12-/m1/s1	C14H19N3O7S	XWCFYHBHOFBVIV-JWKOBGCHSA-N	Deacetylcephalosporin C	[H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O	373.38200		chebi:47879		cas	1476-46-6;	;kegg	C03112;	;formula	C14H19N3O7S
chebi:113900				LSM-25332		IBJZSIVAOQZUGO-VRUMLPLGSA-N	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@H](C)CO	C29H38N4O5	522.637	InChI=1S/C29H38N4O5/c1-21-17-33(22(2)20-34)29(36)25-15-24(10-9-23-7-5-4-6-8-23)16-30-28(25)38-26(21)18-31(3)27(35)19-32-11-13-37-14-12-32/h4-10,15-16,21-22,26,34H,11-14,17-20H2,1-3H3/t21-,22+,26-/m0/s1				lincs	LSM-25332;	;formula	C29H38N4O5
chebi:9425				Tecostanine		CRVXJVHSLVEDRI-UHFFFAOYSA-N	183.291	Tecostanine	CC1CCC2C1CN(C)CC2CO	C11H21NO	InChI=1S/C11H21NO/c1-8-3-4-10-9(7-13)5-12(2)6-11(8)10/h8-11,13H,3-7H2,1-2H3				cas	708-18-9;	;kegg	C09989;	;knapsack	C00001984;	;formula	C11H21NO
chebi:59495				cidofovir dihydrate		1-((S)-3-hydroxy-2-(phosphonomethoxy)propyl)cytosine dihydrate	O.O.Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1	FPKARFMSZDBYQF-ILKKLZGPSA-N	({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid dihydrate	(((S)-2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy)methyl)phosphonic acid, dihydrate	InChI=1S/C8H14N3O6P.2H2O/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16;;/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16);2*1H2/t6-;;/m0../s1	cidofovir hydrate	cidofovir	C8H18N3O8P	315.21760	({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid--water (1/2)				cas	149394-66-1;	;patent	US5142051	EP253412;	;kegg	D00273;	;formula	C8H18N3O8P;	;drugbank	DB00369
chebi:98386				2-[(3S,6aS,8S,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-piperidin-1-ylethyl)acetamide		C1CCN(CC1)CCNC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3)O	355.473	InChI=1S/C18H33N3O4/c22-14-11-20-16-5-4-15(25-17(16)13-24-12-14)10-18(23)19-6-9-21-7-2-1-3-8-21/h14-17,20,22H,1-13H2,(H,19,23)/t14-,15-,16-,17+/m0/s1	WSFSIZCPNKDEIH-LUKYLMHMSA-N	C18H33N3O4				lincs	LSM-9765;	;formula	C18H33N3O4
chebi:127718				1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-[oxo(2-pyridinyl)methyl]-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-phenylethanone		C30H30N4O4	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)CC5=CC=CC=C5)C(=O)C6=CC=CC=N6)CO	510.585	InChI=1S/C30H30N4O4/c1-32-24-15-21(38-2)11-12-22(24)27-28(32)25(16-35)34(29(37)23-10-6-7-13-31-23)19-30(27)17-33(18-30)26(36)14-20-8-4-3-5-9-20/h3-13,15,25,35H,14,16-19H2,1-2H3/t25-/m1/s1	FOKNZSHLFNLQIL-RUZDIDTESA-N				lincs	LSM-39275;	;formula	C30H30N4O4
chebi:93764				5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one		C29H32O13	588.558	InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3	VJJPUSNTGOMMGY-UHFFFAOYSA-N	CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O				lincs	LSM-4271;	;formula	C29H32O13
chebi:130725				N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylbenzenesulfonamide		388.482	InChI=1S/C20H24N2O4S/c1-15(24)22-18(20(19(22)14-23)16-9-5-3-6-10-16)13-21(2)27(25,26)17-11-7-4-8-12-17/h3-12,18-20,23H,13-14H2,1-2H3/t18-,19-,20-/m1/s1	LPUDRZQFDFCAPE-VAMGGRTRSA-N	CC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(C)S(=O)(=O)C3=CC=CC=C3	C20H24N2O4S				lincs	LSM-42274;	;formula	C20H24N2O4S
chebi:1475				3-Chlorosalicylanilide		C13H10ClNO2	Oc1c(Cl)cccc1C(=O)Nc1ccccc1	InChI=1S/C13H10ClNO2/c14-11-8-4-7-10(12(11)16)13(17)15-9-5-2-1-3-6-9/h1-8,16H,(H,15,17)	247.677	3-Chlorosalicylanilide	GOCQZGNVXYJCIZ-UHFFFAOYSA-N		chebi:22702		kegg	C11290;	;formula	C13H10ClNO2
chebi:82565				N-nitrosomethanamine		CIJBKNZDKBKMFU-UHFFFAOYSA-N	60.05530	CH4N2O	InChI=1S/CH4N2O/c1-2-3-4/h1H3,(H,2,4)	CNN=O				cas	64768-29-2;	;kegg	C19568;	;formula	CH4N2O
chebi:62405				Gly-Aic-Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		Gly(Aic)AlaGlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr	DJVVWTUDWWWQRI-PIBLHNSSSA-N	InChI=1S/C74H110N18O28/c1-37(83-73(118)74(91-52(96)31-77)28-40-13-6-7-14-41(40)29-74)63(108)79-32-55(99)86-48(27-39-11-4-3-5-12-39)69(114)88-44(18-17-42(30-76)119-72-62(107)61(106)60(105)50(36-93)120-72)65(110)81-34-53(97)84-46(20-23-57(101)102)67(112)87-45(19-22-51(78)95)66(111)82-35-56(100)92-26-10-16-49(92)70(115)89-43(15-8-9-25-75)64(109)80-33-54(98)85-47(21-24-58(103)104)68(113)90-59(38(2)94)71(116)117/h3-7,11-14,37-38,42-50,59-62,72,93-94,105-107H,8-10,15-36,75-77H2,1-2H3,(H2,78,95)(H,79,108)(H,80,109)(H,81,110)(H,82,111)(H,83,118)(H,84,97)(H,85,98)(H,86,99)(H,87,112)(H,88,114)(H,89,115)(H,90,113)(H,91,96)(H,101,102)(H,103,104)(H,116,117)/t37-,38+,42+,43-,44-,45-,46-,47-,48-,49-,50+,59-,60-,61-,62+,72+/m0/s1	1699.76900	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)C1(Cc2ccccc2C1)NC(=O)CN)C(O)=O	G(Aic)AGFK(5-GalO)GEQGPKGET	C74H110N18O28		chebi:24396		pmid	21423632;	;formula	C74H110N18O28
chebi:95068				N-[4-[[[4-(4-methoxyphenyl)-4-oxanyl]methylamino]-oxomethyl]phenyl]-2-furancarboxamide		ZJZWZIXSGNFWQQ-UHFFFAOYSA-N	COC1=CC=C(C=C1)C2(CCOCC2)CNC(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CO4	434.485	InChI=1S/C25H26N2O5/c1-30-21-10-6-19(7-11-21)25(12-15-31-16-13-25)17-26-23(28)18-4-8-20(9-5-18)27-24(29)22-3-2-14-32-22/h2-11,14H,12-13,15-17H2,1H3,(H,26,28)(H,27,29)	C25H26N2O5				lincs	LSM-6318;	;formula	C25H26N2O5
chebi:73205				1,2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)		InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)/t35-,36+/m0/s1	dihexadecanoylphosphatidylglycerol	GPG(32:0)	PG(32:0)	dipalmitoylphosphatidylglycerol	GPG(16:0/16:0)	722.96990	Phosphatidylglycerol(32:0)	(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-(hexadecanoyloxy)propyl hexadecanoate	PG(16:0/16:0)	BIABMEZBCHDPBV-MPQUPPDSSA-N	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC	1,2-dihexadecanoylphosphatidylglycerol	1,2-dipalmitoylphosphatidylglycerol	Phosphatidylglycerol(16:0/16:0)	1,2-dihexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	C38H75O10P		chebi:64961		hmdb	HMDB10570;	;reaxys	5682036;	;formula	C38H75O10P;	;lipid_maps_instance	LMGP04010986
chebi:67505				1-O-3,4-dimethoxy-5-hydroxyphenyl-(6-O-3,5-dimethoxygalloyl)-beta-D-glucopyranoside		JWKGAUAMNHWOKC-PUIBNRJISA-N	512.46060	C23H28O13	3-hydroxy-4,5-dimethoxyphenyl 6-O-(4-hydroxy-3,5-dimethoxybenzoyl)-beta-D-glucopyranoside	COc1cc(cc(OC)c1O)C(=O)OC[C@H]1O[C@@H](Oc2cc(O)c(OC)c(OC)c2)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C23H28O13/c1-30-13-5-10(6-14(31-2)17(13)25)22(29)34-9-16-18(26)19(27)20(28)23(36-16)35-11-7-12(24)21(33-4)15(8-11)32-3/h5-8,16,18-20,23-28H,9H2,1-4H3/t16-,18-,19+,20-,23-/m1/s1		chebi:36054	chebi:22798	chebi:51681		pmid	21473609;	;formula	C23H28O13;	;reaxys	21534290
chebi:40286				6-[(S)-3-benzylpiperazin-1-yl]-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyrazine		[H]N1C([H])([H])C([H])([H])N(c2nnc(-c3c([H])c([H])c4c([H])c([H])c([H])c([H])c4c3[H])c(c2[H])-c2c([H])c([H])nc([H])c2[H])C([H])([H])[C@]1([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	InChI=1S/C30H27N5/c1-2-6-22(7-3-1)18-27-21-35(17-16-32-27)29-20-28(24-12-14-31-15-13-24)30(34-33-29)26-11-10-23-8-4-5-9-25(23)19-26/h1-15,19-20,27,32H,16-18,21H2/t27-/m0/s1	6-[(3S)-3-benzylpiperazin-1-yl]-3-naphthalen-2-yl-4-pyridin-4-ylpyridazine	6((S)-3-BENZYLPIPERAZIN-1-YL)-3-(NAPHTHALEN-2-YL)-4-(PYRIDIN-4-YL)PYRAZINE	457.56908	C30H27N5	WFSFNKVFXLIZIY-MHZLTWQESA-N				pdbechem	6NP;	;formula	C30H27N5
chebi:31140				6-(2-Methoxyvinyl)benzo[1,3]dioxole-5-carboxylic acid		222.195	InChI=1S/C11H10O5/c1-14-3-2-7-4-9-10(16-6-15-9)5-8(7)11(12)13/h2-5H,6H2,1H3,(H,12,13)/b3-2+	6-(2-Methoxyvinyl)benzo[1,3]dioxole-5-carboxylic acid	C11H10O5	CO\\C=C\\c1cc2OCOc2cc1C(O)=O	VMSMVFCULXKAAA-NSCUHMNNSA-N				kegg	C12264;	;formula	C11H10O5
chebi:132167				dpC-dpC		HTZKKVLICDYWHR-PHEULEMZSA-N	596.380	5'-O-phosphono-2'-deoxycytidlyl-(3'->5')-2'-deoxycytidine	O(C[C@H]1O[C@H](C[C@@H]1O)N2C(=O)N=C(N)C=C2)P(O[C@@H]3[C@H](O[C@H](C3)N4C(=O)N=C(N)C=C4)COP(=O)(O)O)(=O)O	C18H26N6O13P2	InChI=1S/C18H26N6O13P2/c19-13-1-3-23(17(26)21-13)15-5-9(25)11(35-15)7-34-39(31,32)37-10-6-16(24-4-2-14(20)22-18(24)27)36-12(10)8-33-38(28,29)30/h1-4,9-12,15-16,25H,5-8H2,(H,31,32)(H2,19,21,26)(H2,20,22,27)(H2,28,29,30)/t9-,10-,11+,12+,15+,16+/m0/s1	5'-d(pCpC)-3'	dpCdpC		chebi:48638		pmid	22817898;	;formula	C18H26N6O13P2;	;reaxys	741248
chebi:127858				4-[4-[(2S,3S)-1-acetyl-6-[cyclopropyl(oxo)methyl]-2-(hydroxymethyl)-1,6-diazaspiro[3.3]heptan-3-yl]phenyl]benzonitrile		InChI=1S/C25H25N3O3/c1-16(30)28-22(13-29)23(25(28)14-27(15-25)24(31)21-10-11-21)20-8-6-19(7-9-20)18-4-2-17(12-26)3-5-18/h2-9,21-23,29H,10-11,13-15H2,1H3/t22-,23+/m1/s1	CC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3CC3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N)CO	415.485	C25H25N3O3	QRUIMFSAEGDYOH-PKTZIBPZSA-N		chebi:18379		lincs	LSM-39414;	;formula	C25H25N3O3
chebi:68641				(-)-cotinine		(S)-(-)-Cotinine	InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1	C10H12N2O	cotinina	(5S)-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one	UIKROCXWUNQSPJ-VIFPVBQESA-N	[H][C@]1(CCC(=O)N1C)c1cccnc1	(S)-1-Methyl-5-(3-pyridinyl)-2-pyrrolidinone	cotininum	cotinine	176.21510	(S)-Cotinine		chebi:74223		pmid	22574797	22899265	23011941	22871902	21655912	22244928	22027507	22878732	22608097	14700346	21953524	23087643	22137886	22180597	22200307	22770225	22434216	22253001	23000417	22919158	22489581	22678157	22169225	22460317	22687995	22809871	22487419;	;wikipedia	Cotinine;	;lincs	LSM-5986;	;hmdb	HMDB01046;	;formula	C10H12N2O;	;cas	486-56-6;	;reaxys	5736575	83099;	;knapsack	C00034470;	;metacyc	CPD-2742
chebi:80587				2-Oxosuberate		InChI=1S/C8H12O5/c9-6(8(12)13)4-2-1-3-5-7(10)11/h1-5H2,(H,10,11)(H,12,13)	188.17790	2-Oxooctanedionic acid	C8H12O5	alpha-Ketosuberate	HAGOOZVJLSSXGZ-UHFFFAOYSA-N	OC(=O)CCCCCC(=O)C(O)=O		chebi:35692		kegg	C16589;	;knapsack	C00000773;	;formula	C8H12O5
chebi:106432				N-[(4R,7R,8R)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C	459.579	InChI=1S/C25H37N3O5/c1-6-23(29)26-19-10-11-21-20(12-19)25(31)27(4)14-22(32-5)16(2)13-28(17(3)15-33-21)24(30)18-8-7-9-18/h10-12,16-18,22H,6-9,13-15H2,1-5H3,(H,26,29)/t16-,17-,22+/m1/s1	FTTNYZAODGCOSV-YVHKJVDXSA-N	C25H37N3O5		chebi:24995		lincs	LSM-17791;	;formula	C25H37N3O5
chebi:109631				2-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide		435.603	InChI=1S/C27H37N3O2/c1-3-29(4-2)23-15-13-21(14-16-23)26-24-12-8-9-17-27(24,32)18-19-30(26)20-25(31)28-22-10-6-5-7-11-22/h5-7,10-11,13-16,24,26,32H,3-4,8-9,12,17-20H2,1-2H3,(H,28,31)	C27H37N3O2	JLTGEHTYNHUIRG-UHFFFAOYSA-N	CCN(CC)C1=CC=C(C=C1)C2C3CCCCC3(CCN2CC(=O)NC4=CC=CC=C4)O				lincs	LSM-21059;	;formula	C27H37N3O2
chebi:38321				mesotrione		C14H13NO7S	2-(4-methylsulphonyl-2-nitrobenzoyl)-1,3-cyclohexanedione	2-[4-(methanesulfonyl)-2-nitrobenzoyl]cyclohexane-1,3-dione	339.32156	(2-nitro-4-(methylsullfonyl))benzoylcyclohexane-1,3-dione	KPUREKXXPHOJQT-UHFFFAOYSA-N	2-(2'-nitro-4'-methylsulfonylbenzoyl)cyclohexane-1,3-dione	Tenacity	CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)[N+]([O-])=O	InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3	2-[4-(methylsulfonyl)-2-nitrobenzoyl]-1,3-cyclohexanedione		chebi:76224		wikipedia	Mesotrione;	;pesticides	mesotrione;	;formula	C14H13NO7S;	;cas	104206-82-8;	;patent	WO2011016018;	;reaxys	8999656;	;pmid	11455642	20692682
chebi:76131				(-)-catechin-3-O-gallate		InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1	Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c1ccc(O)c(O)c1	LSHVYAFMTMFKBA-CTNGQTDRSA-N	(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate	442.37230	C22H18O10		chebi:37576		reaxys	6773334;	;formula	C22H18O10
chebi:22603				arabinoxylans				chebi:37166		
chebi:38549				thiofanox		3,3-Dimethyl-1-(methylthio)butanone-O-(N-methylcarbamoyl)oxime	3,3-dimethyl-N-(methylcarbamoyloxy)-1-(methylsulfanyl)butan-2-imine	FZSVSABTBYGOQH-UHFFFAOYSA-N	InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)	218.31750	1-(2,2-Dimethyl-1-methylthiomethylpropylideneamino-oxy)-N-methylformamide	3,3-dimethyl-1-(methylthio)-2-butanone O-[(methylamino)carbonyl]oxime	Dacamox	Thiofanocarb	C9H18N2O2S	CNC(=O)ON=C(CSC)C(C)(C)C		chebi:23003		cas	39196-18-4;	;beilstein	2329756;	;kegg	C18652;	;formula	C9H18N2O2S
chebi:67422				9-(3-methylbutanoyl)-8,10-dehydrothymol		InChI=1S/C15H20O3/c1-10(2)7-15(17)18-9-12(4)13-6-5-11(3)8-14(13)16/h5-6,8,10,16H,4,7,9H2,1-3H3	C15H20O3	2-(2-hydroxy-4-methylphenyl)allyl 3-methylbutanoate	248.31750	IYXKURCVMVQNOD-UHFFFAOYSA-N	CC(C)CC(=O)OCC(=C)c1ccc(C)cc1O				pmid	21391659;	;formula	C15H20O3
chebi:81954				8-D-Olivosyl-landomycin		InChI=1S/C25H24O9/c1-9-5-11-7-14(28)20-22(18(11)13(27)6-9)25(32)19-12(26)3-4-16(21(19)24(20)31)34-17-8-15(29)23(30)10(2)33-17/h3-6,10,14-15,17,23,26-30H,7-8H2,1-2H3/t10-,14-,15-,17+,23-/m1/s1	468.45270	C25H24O9	KFUXKXHMNCBEOS-XNZPQWAXSA-N	Landomycin I	C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)Oc1ccc(O)c2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12		chebi:22580		kegg	C18778;	;formula	C25H24O9
chebi:36618				4H-quinolizine		GDRVFDDBLLKWRI-UHFFFAOYSA-N	C9H9N	4H-quinolizine	C1C=CC=C2C=CC=CN12	131.17450	InChI=1S/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-7H,8H2		chebi:36620		formula	C9H9N
chebi:32169				Sulpyrine		UNZIDPIPYUMVPA-UHFFFAOYSA-M	Dipyrone	Dipyrone monohydrate	Sulpyrine	O.[Na+].CN(CS([O-])(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O	InChI=1S/C13H17N3O4S.Na.H2O/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;;/h4-8H,9H2,1-3H3,(H,18,19,20);;1H2/q;+1;/p-1	351.355	C13H16N3O4S.Na				cas	5907-38-0	68-89-3;	;kegg	C13229	D01762;	;formula	C13H16N3O4S.Na
chebi:80764				Eudistomin G		Brc1ccc2c(c1)[nH]c1c(nccc21)C1=NCCC1	314.18000	C15H12BrN3	InChI=1S/C15H12BrN3/c16-9-3-4-10-11-5-7-18-15(12-2-1-6-17-12)14(11)19-13(10)8-9/h3-5,7-8,19H,1-2,6H2	NHZZFYFNMOVHSJ-UHFFFAOYSA-N				cas	88704-43-2;	;kegg	C16840;	;formula	C15H12BrN3
chebi:117633				(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		InChI=1S/C27H47N3O4/c1-8-14-29(7)18-26-20(2)17-30(21(3)19-31)27(32)24-16-23(28(5)6)12-13-25(24)34-22(4)11-9-10-15-33-26/h12-13,16,20-22,26,31H,8-11,14-15,17-19H2,1-7H3/t20-,21+,22-,26-/m1/s1	KFCLPYACNRFGCM-UXGLMHHASA-N	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	477.681	C27H47N3O4		chebi:24995		lincs	LSM-29082;	;formula	C27H47N3O4
chebi:70343				Hirsutalin D, (rel)-		QEAWUOKMRPXMSH-HMHWPQCPSA-N	[H][C@]12CC(=C)[C@@H](O)CC[C@@](C)(OC(=O)C(CC)OC(C)=O)[C@]([H])(O1)[C@]1([H])[C@]([H])(CCC(=C)[C@]21[H])[C@@H](C)CO	InChI=1S/C26H40O7/c1-7-20(31-17(5)28)25(30)33-26(6)11-10-19(29)15(3)12-21-22-14(2)8-9-18(16(4)13-27)23(22)24(26)32-21/h16,18-24,27,29H,2-3,7-13H2,1,4-6H3/t16-,18+,19-,20?,21+,22+,23+,24+,26+/m0/s1	C26H40O7	464.59160				pmid	20979397;	;formula	C26H40O7
chebi:19289				N(2),N(2)-dimethylguanosine		N(2),N(2)-Dimethylguanosine	2,2-dimethylguanosine	InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1	2-(dimethylamino)-9-(beta-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one	311.29408	N,N-dimethylguanosine	CN(C)c1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	C12H17N5O5	N2-Dimethylguanosine	RSPURTUNRHNVGF-IOSLPCCCSA-N	m22g	2-Dimethylamino-6-oxypurine riboside		chebi:25307		beilstein	47545;	;hmdb	HMDB04824;	;formula	C12H17N5O5;	;cas	2140-67-2;	;pmid	22770225;	;reaxys	47545
chebi:73080				hemiaminal		hemiaminals	CHNOR4	OC([*])([*])N([*])[*]				wikipedia	Hemiaminal;	;formula	CHNOR4
chebi:58383				phosphonoacetaldehyde(1-)		C2H4O4P	YEMKIGUKNDOZEG-UHFFFAOYSA-M	[H]C(=O)CP(O)([O-])=O	123.02450	hydrogen (2-oxoethyl)phosphonate	InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)/p-1	phosphonoacetaldehyde	phosphonoacetaldehyde anion				formula	C2H4O4P
chebi:88688				4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide		402.351	(2S,3S,4S,5R,6S)-6-{[5-(3,5-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	InChI=1S/C17H22O11/c18-8(3-7-4-9(19)6-10(20)5-7)1-2-11(21)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h4-6,8,12-15,17-20,22-24H,1-3H2,(H,25,26)/t8?,12-,13-,14+,15-,17+/m0/s1	C17H22O11	C=1(C=C(C=C(C1)O)CC(CCC(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)=O)O)O	COBSRKLPDWFDCG-AHLSELSJSA-N				hmdb	HMDB59973;	;pmid	22827565;	;formula	C17H22O11
chebi:64266				tricyclene		RRBYUSWBLVXTQN-UHFFFAOYSA-N	CC1(C)C2CC3C(C2)C13C	1,7,7-trimethyltricyclo[2.2.1.0(2,6)]heptane	136.23400	tricyclene	InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3	C10H16				cas	508-32-7;	;lipid_maps_instance	LMPR0102130001;	;metacyc	CPD-4902;	;formula	C10H16;	;reaxys	1901153
chebi:86932				S b S OH		OMXHDGHZPQOXPB-UHFFFAOYSA-N	InChI=1S/C20H26O8/c1-11-6-15(26-4)20(16(7-11)27-5)28-17(10-21)18(22)12-8-13(24-2)19(23)14(9-12)25-3/h6-9,17-18,21-23H,10H2,1-5H3	CC1=CC(=C(C(=C1)OC)OC(CO)C(C2=CC(=C(C(=C2)OC)O)OC)O)OC	C20H26O8	394.16276779199995				formula	C20H26O8
chebi:18719				3-bromopropane-1,2-diol		3-bromo-1,2-propanediol	OCC(O)CBr	3-bromodeoxyglycerol	SIBFQOUHOCRXDL-UHFFFAOYSA-N	C3H7BrO2	InChI=1S/C3H7BrO2/c4-1-3(6)2-5/h3,5-6H,1-2H2	monobromoglycerol	(RS)-3-bromo-1,2-propanediol	154.99048	alpha-bromohydrin	3-bromopropane-1,2-diol				cas	4704-77-2;	;beilstein	1719124;	;formula	C3H7BrO2;	;um-bbd_compid	c0625
chebi:102945				2-[(2S,4aR,12aR)-8-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C33H40N6O6	616.709	JZQJXXSKGFWMTL-WLIZDUGGSA-N	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@H](O4)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6)N(C3=O)C	InChI=1S/C33H40N6O6/c1-20-31(21(2)45-37-20)36-33(42)35-23-9-12-28-26(15-23)32(41)38(3)27-11-10-25(44-29(27)19-43-28)16-30(40)34-24-13-14-39(18-24)17-22-7-5-4-6-8-22/h4-9,12,15,24-25,27,29H,10-11,13-14,16-19H2,1-3H3,(H,34,40)(H2,35,36,42)/t24-,25-,27+,29-/m0/s1				lincs	LSM-14291;	;formula	C33H40N6O6
chebi:17801		chebi:1847	chebi:11997	chebi:20383		4-hydroxy-4-methyl-2-oxoglutaric acid		CC(O)(CC(=O)C(O)=O)C(O)=O	2-hydroxy-2-methyl-4-oxopentanedioic acid	4-Hydroxy-4-methyl-2-oxoglutarate	4-hydroxy-4-methyl-2-oxoglutaric acid	176.12412	InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)	C6H8O6	YRWAMSXHYBBHFL-UHFFFAOYSA-N		chebi:36145		cas	40525-99-3	19071-44-4	130610-51-4;	;kegg	C06033	C04184;	;formula	C6H8O6
chebi:74880				1-dodecylguanidine		n-dodecylguanidine	C12-G	1-laurylguanidine	CCCCCCCCCCCCNC(N)=N	laurylguanidine	InChI=1S/C13H29N3/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3,(H4,14,15,16)	227.38950	1-dodecylguanidine	dodecylguanidine	C13H29N3	HILAYQUKKYWPJW-UHFFFAOYSA-N				cas	112-65-2;	;reaxys	637515;	;formula	C13H29N3;	;pmid	7623770
chebi:64217				N-(1-benzyl-2-methylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-(methylamino)benzamide		InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)	KRVOJOCLBAAKSJ-UHFFFAOYSA-N	5-Chloro-2-methoxy-4-(methylamino)-N-(2-methyl-1-(phenylmethyl)-3-pyrrolidinyl)benzamide	N-(1-benzyl-2-methylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-(methylamino)benzamide	C21H26ClN3O2	387.90300	CNc1cc(OC)c(cc1Cl)C(=O)NC1CCN(Cc2ccccc2)C1C		chebi:22702		cas	70325-83-6;	;lincs	LSM-1726;	;reaxys	8349928;	;formula	C21H26ClN3O2
chebi:72013				chromone		4-chromone	146.14270	InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H	4H-chromen-4-one	O=c1ccoc2ccccc12	1-benzopyran-4-one	Benzo-gamma-pyrone	C9H6O2	4-oxo-4H-1-benzopyran	OTAFHZMPRISVEM-UHFFFAOYSA-N	1,4-benzopyrone		chebi:51689		cas	491-38-3;	;wikipedia	Chromone;	;hmdb	HMDB32938;	;reaxys	114087;	;formula	C9H6O2
chebi:108999				2-[[3-[(2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol		InChI=1S/C18H22N2O2/c21-17-8-3-1-6-15(17)12-19-10-5-11-20(14-19)13-16-7-2-4-9-18(16)22/h1-4,6-9,21-22H,5,10-14H2	DTQFEZKWSNPMLU-UHFFFAOYSA-N	C1CN(CN(C1)CC2=CC=CC=C2O)CC3=CC=CC=C3O	C18H22N2O2	298.380		chebi:18000		lincs	LSM-20397;	;formula	C18H22N2O2
chebi:124368				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-methoxyphenyl)urea		470.562	InChI=1S/C25H34N4O5/c1-16-14-29(17(2)15-30)24(31)12-18-11-20(7-10-22(18)34-23(16)13-26-3)28-25(32)27-19-5-8-21(33-4)9-6-19/h5-11,16-17,23,26,30H,12-15H2,1-4H3,(H2,27,28,32)/t16-,17-,23+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CNC)[C@@H](C)CO	RQWJWORVZYGQGA-HKARXFIJSA-N	C25H34N4O5				lincs	LSM-35810;	;formula	C25H34N4O5
chebi:103231				LSM-14575		507.665	C30H41N3O4	FOMDXHZXOKRLRD-TYPXCFOJSA-N	InChI=1S/C30H41N3O4/c1-21-17-33(22(2)19-34)29(35)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-37-28(21)18-32(3)30(36)31-24-12-5-4-6-13-24/h7-11,14-16,21-22,24,28,34H,4-6,12-13,17-20H2,1-3H3,(H,31,36)/t21-,22+,28-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO				lincs	LSM-14575;	;formula	C30H41N3O4
chebi:114254				5-(3-methylbutyl)-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione		303.357	InChI=1S/C16H21N3O3/c1-11(2)3-7-16(8-4-12-5-9-17-10-6-12)13(20)18-15(22)19-14(16)21/h5-6,9-11H,3-4,7-8H2,1-2H3,(H2,18,19,20,21,22)	DYBMMAZQIXNPSW-UHFFFAOYSA-N	CC(C)CCC1(C(=O)NC(=O)NC1=O)CCC2=CC=NC=C2	C16H21N3O3				lincs	LSM-25714;	;formula	C16H21N3O3
chebi:99855				2-[(2S,5R,6S)-5-acetamido-6-(hydroxymethyl)-2-oxanyl]-N-[(3-methoxyphenyl)methyl]acetamide		QHWKOKDSIMAAGX-GVDBMIGSSA-N	InChI=1S/C18H26N2O5/c1-12(22)20-16-7-6-15(25-17(16)11-21)9-18(23)19-10-13-4-3-5-14(8-13)24-2/h3-5,8,15-17,21H,6-7,9-11H2,1-2H3,(H,19,23)(H,20,22)/t15-,16+,17+/m0/s1	350.410	C18H26N2O5	CC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CC(=O)NCC2=CC(=CC=C2)OC				lincs	LSM-11234;	;formula	C18H26N2O5
chebi:78959				ascr#21		C[C@H](CCCCCCCC\\C=C\\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	12R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-tridecenoic acid	358.46970	(2E,12R)-12-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]tridec-2-enoic acid	XUGAOOQYBZSMCP-ZXSNAGKJSA-N	C19H34O6	InChI=1S/C19H34O6/c1-14(24-19-17(21)13-16(20)15(2)25-19)11-9-7-5-3-4-6-8-10-12-18(22)23/h10,12,14-17,19-21H,3-9,11,13H2,1-2H3,(H,22,23)/b12-10+/t14-,15+,16-,17-,19-/m1/s1		chebi:79020		cas	1355681-13-8	1355681-57-0;	;smid	ascr%2321%0D;	;pmid	22239548;	;formula	C19H34O6;	;reaxys	22233420
chebi:90033				PS(16:1(9Z)/18:0)		762.007	Phosphatidylserine(34:1)	PS(34:1)	PSer(34:1)	C40H76NO10P	QRWCPZZFGKGUHF-FQGNUJBYSA-N	PSer(16:1/18:0)	1-Palmitoleoyl-2-stearoyl-sn-glycero-3-phosphoserine	PS(16:1/18:0)	PSer(16:1w7/18:0)	Phosphatidylserine(16:1/18:0)	Phosphatidylserine(16:1w7/18:0)	PS(16:1w7/18:0)	Phosphatidylserine(16:1n7/18:0)	PS(16:1n7/18:0)	[H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N	(2S)-2-amino-3-({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid	InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16,36-37H,3-13,15,17-35,41H2,1-2H3,(H,44,45)(H,46,47)/b16-14-/t36-,37+/m1/s1	PSer(16:1n7/18:0)		chebi:18303		hmdb	HMDB12367;	;pmid	20671299;	;formula	C40H76NO10P
chebi:113893				N-[[(2R,3R)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO	NTWQDWFFMZTMNG-JLHGSKIFSA-N	C25H30N4O5	466.530	InChI=1S/C25H30N4O5/c1-16-12-29(17(2)14-30)25(32)21-9-20(19-7-5-18(10-26)6-8-19)11-27-24(21)34-22(16)13-28(3)23(31)15-33-4/h5-9,11,16-17,22,30H,12-15H2,1-4H3/t16-,17+,22+/m1/s1				lincs	LSM-25325;	;formula	C25H30N4O5
chebi:108780				3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		InChI=1S/C26H34N4O6/c1-16-12-30(17(2)14-31)25(32)19-7-6-8-20(28(3)4)24(19)36-23(16)13-29(5)26(33)27-18-9-10-21-22(11-18)35-15-34-21/h6-11,16-17,23,31H,12-15H2,1-5H3,(H,27,33)/t16-,17-,23-/m1/s1	DFCREXDAKHJSKD-SEPYTNNBSA-N	C26H34N4O6	498.572	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO				lincs	LSM-20179;	;formula	C26H34N4O6
chebi:61958				butane-1-sulfonic acid		QDHFHIQKOVNCNC-UHFFFAOYSA-N	C(CCS(O)(=O)=O)C	n-butanesulphonic acid	n-butane-1-sulfonic acid	Butane-1-sulphonic acid	138.187	1-Butanesulfonic acid	butane sulfonic acid	butanesulfonic acid	C4H10O3S	n-butane sulfonic acid	InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)		chebi:47901		cas	2386-47-2;	;reaxys	1749086;	;formula	C4H10O3S
chebi:50365				trisulfane		98.21388	H2S3	[H]SSS[H]	dihydrogen trisulfide	trisulfane	InChI=1S/H2S3/c1-3-2/h1-2H	KBMBVTRWEAAZEY-UHFFFAOYSA-N				beilstein	3903006;	;gmelin	25473;	;formula	H2S3
chebi:128613				N-[(2S,4aR,12aR)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@@H](CC[C@H](O3)CC(=O)NCC4CC4)N(C2=O)C	KICHFZXSYRHWSE-DSKINZAPSA-N	InChI=1S/C24H33N3O5/c1-3-4-22(28)26-16-7-10-20-18(11-16)24(30)27(2)19-9-8-17(32-21(19)14-31-20)12-23(29)25-13-15-5-6-15/h7,10-11,15,17,19,21H,3-6,8-9,12-14H2,1-2H3,(H,25,29)(H,26,28)/t17-,19+,21-/m0/s1	443.537	C24H33N3O5				lincs	LSM-40167;	;formula	C24H33N3O5
chebi:23151				chlorophenoxyacetate anion				chebi:35757		
chebi:98583				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]oxan-3-yl]pyridine-3-carboxamide		397.468	YSDDRAAKFDNITG-YGWPLHOASA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3	C22H27N3O4	InChI=1S/C22H27N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-8,11,13,15,18-20,26H,9-10,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18+,19+,20+/m0/s1				lincs	LSM-9962;	;formula	C22H27N3O4
chebi:76303				1D-myo-inositol 3,5-bisphosphate		PUVHMWJJTITUGO-ZSIQDKGESA-N	(1R,2S,3S,4S,5S,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl bis[dihydrogen (phosphate)]	InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4-,5+,6-/m0/s1	340.11570	C6H14O12P2	1D-myo-inositol 3,5-bis(dihydrogen phosphate)	O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O		chebi:25443		pmid	11676921;	;formula	C6H14O12P2;	;reaxys	11180681
chebi:17082		chebi:21200	chebi:13053	chebi:13051		L-2-aminoadipate(2-)		(2S)-2-aminohexanedioate	InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-2/t4-/m0/s1	159.14000	C6H9NO4	N[C@@H](CCCC([O-])=O)C([O-])=O	OYIFNHCXNCRBQI-BYPYZUCNSA-L		chebi:36147		formula	C6H9NO4
chebi:88468				DG(16:1(9Z)/14:1(9Z)/0:0)		(2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl (9Z)-hexadec-9-enoate	Diacylglycerol	Diacylglycerol(16:1n7/14:1n5)	Diglyceride	DG(16:1/14:1)	DAG(16:1w7/14:1w5)	DG(16:1n7/14:1n5)	DAG(30:2)	DAG(16:1/14:1)	DG(30:2)	Diacylglycerol(16:1w7/14:1w5)	C33H60O5	QLNBBFHLOKNQAA-VMNLQMMRSA-N	DAG(16:1n7/14:1n5)	InChI=1S/C33H60O5/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(35)37-30-31(29-34)38-33(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h10,12-13,15,31,34H,3-9,11,14,16-30H2,1-2H3/b12-10-,15-13-/t31-/m0/s1	536.828	Diacylglycerol(16:1/14:1)	Diacylglycerol(30:2)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])O	1-Palmitoleoyl-2-myristoleoyl-sn-glycerol	DG(16:1w7/14:1w5)		chebi:18035		hmdb	HMDB07125;	;pmid	20671299;	;formula	C33H60O5
chebi:83750				(2S,3S)-cyproconazole		(2S,3S)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol	291.77600	InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3/t11-,15-/m0/s1	UFNOUKDBUJZYDE-NHYWBVRUSA-N	C15H18ClN3O	C[C@@H](C1CC1)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1		chebi:83748		formula	C15H18ClN3O
chebi:80936				Plocamene B		CC1=C(C[C@H](Cl)[C@](C)(Cl)C1)\\C=C\\Cl	C10H13Cl3	InChI=1S/C10H13Cl3/c1-7-6-10(2,13)9(12)5-8(7)3-4-11/h3-4,9H,5-6H2,1-2H3/b4-3+/t9-,10+/m0/s1	LAOVFJOKZZYETK-FCVPOFOPSA-N	239.56900				cas	58207-70-8;	;kegg	C17110;	;knapsack	C00010462;	;formula	C10H13Cl3
chebi:76252				mofebutazone		232.27830	C13H16N2O2	REOJLIXKJWXUGB-UHFFFAOYSA-N	mofebutazone	Monazone	InChI=1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)	Monophenylbutazone	nabumetone	mofebutazona	2-Phenyl-3,5-dihydroxy-4-butylpyrazolidine	4-Butyl-1-phenyl-3,5-pyrazolidinedione	CCCCC1C(=O)NN(C1=O)c1ccccc1	mofebutazonum	1-Phenyl-4-butyl-3,5-pyrazolidinedione	2 Fdbp	Mophebutazone	4-Butyl-1-phenyl-3,5-dioxopyrazolidine	4-butyl-1-phenylpyrazolidine-3,5-dione				cas	2210-63-1;	;wikipedia	Mofebutazone;	;pmid	3092599	8406274	6519123	8871264	1865336	7250148	1492846	3092600	1547984	7250143	6495891	8200720	3481307	3727816	3440938	8024638	3805210	4050150	9034692;	;formula	C13H16N2O2;	;reaxys	213056
chebi:126733				(6R,7S,8R)-8-(hydroxymethyl)-4-(1-oxopropyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C23H23N3O3/c1-2-21(28)25-13-19-23(20(15-27)26(19)22(29)14-25)18-9-7-16(8-10-18)5-6-17-4-3-11-24-12-17/h3-4,7-12,19-20,23,27H,2,13-15H2,1H3/t19-,20-,23-/m0/s1	389.448	HIXZTRBEXPKGLV-JTAQYXEDSA-N	CCC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4	C23H23N3O3				lincs	LSM-38296;	;formula	C23H23N3O3
chebi:6633				Mafenide		TYMRLRRVMHJFTF-UHFFFAOYSA-N	InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)	Mafenide	186.233	NCc1ccc(cc1)S(N)(=O)=O	C7H10N2O2S				cas	138-39-6;	;lincs	LSM-5445;	;kegg	D02351	C07106;	;formula	C7H10N2O2S
chebi:88771				11-Oxo-androsterone glucuronide		11-Oxo-etiocholanolone glucuronide	11-Oxoandrosterone glucuronide	6-({2,15-dimethyl-14,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	InChI=1S/C25H36O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-14,17-21,23,28-30H,3-10H2,1-2H3,(H,31,32)	480.549	11-Oxoetiocholanolone glucuronide	QTXWOOLAHRQMGZ-UHFFFAOYSA-N	O(C1CC2C(C3C(C4C(CC3=O)(C(=O)CC4)C)CC2)(CC1)C)C5OC(C(O)C(O)C5O)C(O)=O	C25H36O9		chebi:26763		hmdb	HMDB10338;	;metacyc	Beta-D-Glucuronides;	;formula	C25H36O9;	;pmid	22624806
chebi:118656				1-(2-fluorophenyl)-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyl-1-triazolyl)ethyl]-3-oxanyl]urea		C20H28FN5O3	405.467	InChI=1S/C20H28FN5O3/c1-2-5-14-12-26(25-24-14)11-10-15-8-9-18(19(13-27)29-15)23-20(28)22-17-7-4-3-6-16(17)21/h3-4,6-7,12,15,18-19,27H,2,5,8-11,13H2,1H3,(H2,22,23,28)/t15-,18-,19-/m1/s1	JUDGCNLDIJTAJU-ATZDWAIDSA-N	CCCC1=CN(N=N1)CC[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3F				lincs	LSM-30105;	;formula	C20H28FN5O3
chebi:100461				5-chlorospiro[indole-3,2'-[1,3]oxathiolan]-2(1H)-one		InChI=1S/C10H8ClNO2S/c11-6-1-2-8-7(5-6)10(9(13)12-8)14-3-4-15-10/h1-2,5H,3-4H2,(H,12,13)	5-chlorospiro[2,3-dihydro-1H-indole-3,2'-(dihydro[1,3]oxathiolane)]-2-one	5-chlorospiro[indole-3,2'-[1,3]oxathiolan]-2(1H)-one	WLGQOYSRXRIQBG-UHFFFAOYSA-N	241.69400	C10H8ClNO2S	Clc1ccc2NC(=O)C3(OCCS3)c2c1		chebi:59799		beilstein	7094661;	;pmid	3361568;	;formula	C10H8ClNO2S
chebi:16153		chebi:12366	chebi:12368	chebi:12470	chebi:7208	chebi:22786	chebi:21614		N-acetyllactosamine		Galbeta1-4GlcNAcbeta	C14H25NO11	InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	Galb1-4GlcNAcb	LacNAc	beta-D-Galactosyl-1,4-N-acetyl-D-glucosamine	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	N-acetyllactosamine	N-Acetyllactosamine	KFEUJDWYNGMDBV-LODBTCKLSA-N	383.34844		chebi:60152		cas	32181-59-2;	;kegg	C00611	G00246;	;formula	C14H25NO11	383.34844;	;beilstein	1440779;	;pmid	8737251	19486884	18280060	18849325	14672941	21496117	26802542	11429474	25568069	14631106	7706263	11181561	19443021	2457603	16966407;	;reaxys	1440779
chebi:73721				5,8-tetradecadienal		tetradeca-5,8-dienal	208.33980	NGKCMQUFXPQZQW-UHFFFAOYSA-N	C14H24O	InChI=1S/C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h6-7,9-10,14H,2-5,8,11-13H2,1H3	[H]C(=O)CCCC([H])=CCC=C([H])CCCCC		chebi:73720		formula	C14H24O;	;lipid_maps_instance	LMFA06000082
chebi:91313				lysophosphatidylcholine(18:0/0:0)		LPC(18:0/0:0)	LysoPC(18:0/0:0)	523.68320	C26H54NO7P	[C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])O		chebi:64561	chebi:58168		formula	C26H54NO7P
chebi:6173				L-Albizziine		Albizziin	GZYFIMLSHBLMKF-REOHCLBHSA-N	147.133	C4H9N3O3	InChI=1S/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1	N[C@@H](CNC(N)=O)C(O)=O	L-Albizziine		chebi:83822		cas	1483-07-4;	;kegg	C08264;	;knapsack	C00001335;	;formula	C4H9N3O3
chebi:127046				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide		InChI=1S/C32H43N5O5/c1-20(2)33-32(41)36(6)18-29-21(3)16-37(22(4)19-38)31(40)15-23-13-25(11-12-28(23)42-29)34-30(39)14-24-17-35(5)27-10-8-7-9-26(24)27/h7-13,17,20-22,29,38H,14-16,18-19H2,1-6H3,(H,33,41)(H,34,39)/t21-,22-,29-/m1/s1	C32H43N5O5	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	PXCLLIDWELYOMM-IEOSBIPESA-N	577.716				lincs	LSM-38609;	;formula	C32H43N5O5
chebi:10051				Xaa-Arg		N[C@@H]([*])C(=O)N[C@@H](CCCNC(N)=N)C(O)=O	C8H16N5O3R	Xaa-Arg	230.245				kegg	C01461;	;formula	C8H16N5O3R
chebi:84516				3-(all-trans-heptaprenyl)benzene-1,2-diol		InChI=1S/C41H62O2/c1-32(2)16-9-17-33(3)18-10-19-34(4)20-11-21-35(5)22-12-23-36(6)24-13-25-37(7)26-14-27-38(8)30-31-39-28-15-29-40(42)41(39)43/h15-16,18,20,22,24,26,28-30,42-43H,9-14,17,19,21,23,25,27,31H2,1-8H3/b33-18+,34-20+,35-22+,36-24+,37-26+,38-30+	586.92980	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cccc(O)c1O	3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]benzene-1,2-diol	2-heptaprenyl-6-hydroxyphenol	C41H62O2	3-(all-trans-heptaprenyl)benzene-1,2-diol	OOYKEXOZUBWOSX-NFDZFSPWSA-N		chebi:62729		metacyc	CPD-9854;	;formula	C41H62O2
chebi:69992				Mammea A/BA		SBHOAZQBEGVQLJ-UHFFFAOYSA-N	5,7-Dihydroxy-8-(3-methylbutanoyl)-6-(3-methyl-2-buten-1-yl)-4-phenyl-2H-chromen-2-one	CC(C)CC(=O)c1c(O)c(CC=C(C)C)c(O)c2c(cc(=O)oc12)-c1ccccc1	isomammeisin	406.47090	C25H26O5	InChI=1S/C25H26O5/c1-14(2)10-11-17-23(28)21-18(16-8-6-5-7-9-16)13-20(27)30-25(21)22(24(17)29)19(26)12-15(3)4/h5-10,13,15,28-29H,11-12H2,1-4H3				lincs	LSM-4064;	;pmid	21214226;	;formula	C25H26O5
chebi:90119				(2E)-tricosenoyl-CoA(4-)		trans-2-tricosenoyl-coenzyme A(4-)	1098.084	(2E)-tricosenoyl-coenzyme A(4-)	CAWFROVHOZZJJP-DFNRIUMZSA-J	InChI=1S/C44H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(53)72-28-27-46-34(52)25-26-47-42(56)39(55)44(2,3)30-65-71(62,63)68-70(60,61)64-29-33-38(67-69(57,58)59)37(54)43(66-33)51-32-50-36-40(45)48-31-49-41(36)51/h23-24,31-33,37-39,43,54-55H,4-22,25-30H2,1-3H3,(H,46,52)(H,47,56)(H,60,61)(H,62,63)(H2,45,48,49)(H2,57,58,59)/p-4/b24-23+/t33-,37-,38-,39+,43-/m1/s1	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/CCCCCCCCCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	(2E)-tricosenoyl-CoA	C44H74N7O17P3S		chebi:58856	chebi:77331		formula	C44H74N7O17P3S
chebi:52988				N-acetyl-D-galactosaminyl-(1->3)-D-galactosyl-(1->4)-D-galactosyl-(1->4)-D-glucosyl-N-stearoylceramide		WQRPYKCGVLWFGH-FVJVODJNSA-N	InChI=1S/C62H114N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-53(77)51(75)56(44(36-67)83-60)85-61-54(78)52(76)57(45(37-68)84-61)86-62-55(79)58(49(73)43(35-66)82-62)87-59-47(63-39(3)69)50(74)48(72)42(34-65)81-59/h30,32,40-45,47-62,65-68,70,72-79H,4-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/b32-30+/t40-,41+,42+,43+,44+,45+,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62+/m0/s1	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	1255.56820	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadecanamide	C62H114N2O23		chebi:18259		beilstein	6265767;	;formula	C62H114N2O23
chebi:31505		chebi:66274		dioncophylline C		COc1cc(C)c(-c2ccc(O)c3[C@@H](C)N[C@H](C)Cc23)c2cccc(O)c12	NALOMJPIDNQZKW-ZIAGYGMSSA-N	InChI=1S/C23H25NO3/c1-12-10-20(27-4)23-16(6-5-7-18(23)25)21(12)15-8-9-19(26)22-14(3)24-13(2)11-17(15)22/h5-10,13-14,24-26H,11H2,1-4H3/t13-,14-/m1/s1	C23H25NO3	363.44950	(1R,3R)-5-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol	Dioncophylline C		chebi:35618	chebi:48851		kegg	C12337;	;reaxys	5883382;	;formula	363.44950	C23H25NO3;	;pmid	9272557	17315144	8762401	17263326	22459968
chebi:47474				3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide		514.44298	InChI=1S/C27H29Cl2N3O3/c1-34-25-5-3-21(16-26(25)35-15-10-20-2-4-22(28)17-24(20)29)27(33)31-18-19-8-13-32(14-9-19)23-6-11-30-12-7-23/h2-7,11-12,16-17,19H,8-10,13-15,18H2,1H3,(H,31,33)	C27H29Cl2N3O3	[H]N(C(=O)c1c([H])c([H])c(OC([H])([H])[H])c(OC([H])([H])C([H])([H])c2c([H])c([H])c(Cl)c([H])c2Cl)c1[H])C([H])([H])C1([H])C([H])([H])C([H])([H])N(c2c([H])c([H])nc([H])c2[H])C([H])([H])C1([H])[H]	3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide	UVSAHJWEJXWVGO-UHFFFAOYSA-N		chebi:23697	chebi:22702		pdbechem	I1H;	;formula	C27H29Cl2N3O3
chebi:124145				1-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea		InChI=1S/C28H34N4O4/c1-18-15-32(19(2)17-33)27(34)23-14-21(12-13-25(23)36-26(18)16-31(3)4)29-28(35)30-24-11-7-9-20-8-5-6-10-22(20)24/h5-14,18-19,26,33H,15-17H2,1-4H3,(H2,29,30,35)/t18-,19-,26-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)C)[C@@H](C)CO	INADRKJOEXIRSH-DGUDUIIESA-N	490.595	C28H34N4O4				lincs	LSM-35587;	;formula	C28H34N4O4
chebi:126639				(2S,3R)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		463.613	InChI=1S/C28H37N3O3/c1-20-16-31(21(2)19-32)28(33)25-14-24(23-12-8-5-9-13-23)15-29-27(25)34-26(20)18-30(3)17-22-10-6-4-7-11-22/h4,6-7,10-12,14-15,20-21,26,32H,5,8-9,13,16-19H2,1-3H3/t20-,21-,26-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO	C28H37N3O3	KHGWYQNTVNQZQS-IPVFLDMMSA-N				lincs	LSM-38202;	;formula	C28H37N3O3
chebi:92303				1-phenyl-4-pyrazolo[3,4-d]pyrimidinamine		InChI=1S/C11H9N5/c12-10-9-6-15-16(11(9)14-7-13-10)8-4-2-1-3-5-8/h1-7H,(H2,12,13,14)	KKDPIZPUTYIBFX-UHFFFAOYSA-N	C1=CC=C(C=C1)N2C3=C(C=N2)C(=NC=N3)N	C11H9N5	211.223				lincs	LSM-2366;	;formula	C11H9N5
chebi:53034				nonadecaprenyl diphosphate		Dolichyl-19 phosphate	alpha-dihydrononadecaprenyl phosphate	[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C	1472.19850	C95H156O7P2	InChI=1S/C95H156O7P2/c1-77(2)39-21-40-78(3)41-22-42-79(4)43-23-44-80(5)45-24-46-81(6)47-25-48-82(7)49-26-50-83(8)51-27-52-84(9)53-28-54-85(10)55-29-56-86(11)57-30-58-87(12)59-31-60-88(13)61-32-62-89(14)63-33-64-90(15)65-34-66-91(16)67-35-68-92(17)69-36-70-93(18)71-37-72-94(19)73-38-74-95(20)75-76-101-104(99,100)102-103(96,97)98/h39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75H,21-38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76H2,1-20H3,(H,99,100)(H2,96,97,98)	3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-nonadecaen-1-yl trihydrogen diphosphate	FYEGCRWKXQFQDE-UHFFFAOYSA-N		chebi:37531		formula	C95H156O7P2;	;lipid_maps_instance	LMPR03080001
chebi:74198				N-docosanoyl-4-hydroxy-15-methylhexadecasphinganine		InChI=1S/C39H79NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-38(43)40-36(34-41)39(44)37(42)32-29-26-23-21-20-22-25-28-31-35(2)3/h35-37,39,41-42,44H,4-34H2,1-3H3,(H,40,43)/t36-,37+,39-/m0/s1	N-docosanoyl-4-hydroxy-15-methylhexadecahydrosphingosine	626.04890	C39H79NO4	N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]docosanamide	PYYOSYCXGXEOAC-UIJXAYEMSA-N	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C		chebi:71234		formula	C39H79NO4
chebi:88847				Vanillic acid 4-sulfate		248.211	3-methoxy-4-(sulfooxy)benzoic acid	COC=1C=C(C=CC1OS(=O)(=O)O)C(=O)O	C8H8O7S	TXRKUXPAEPOCIX-UHFFFAOYSA-N	InChI=1S/C8H8O7S/c1-14-7-4-5(8(9)10)2-3-6(7)15-16(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)		chebi:22723		hmdb	HMDB41788;	;pmid	20428313	22827565;	;formula	C8H8O7S
chebi:124379				N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		InChI=1S/C27H36N4O4/c1-18-14-31(19(2)17-32)26(33)13-22-12-23(29-27(34)21-8-10-28-11-9-21)6-7-24(22)35-25(18)16-30(3)15-20-4-5-20/h6-12,18-20,25,32H,4-5,13-17H2,1-3H3,(H,29,34)/t18-,19-,25-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	480.600	SYFPIFMYPOUWQT-MHPIHPPYSA-N	C27H36N4O4		chebi:25529		lincs	LSM-35821;	;formula	C27H36N4O4
chebi:45820				methyl syringate		ZMXJAEGJWHJMGX-UHFFFAOYSA-N	212.19930	COC(=O)c1cc(OC)c(O)c(OC)c1	Syringic acid monomethyl ester	C10H12O5	InChI=1S/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3	methyl 4-hydroxy-3,5-dimethoxybenzoate		chebi:36054	chebi:51681		cas	884-35-5;	;pdbechem	SYR;	;reaxys	2217524;	;formula	C10H12O5;	;pmid	20954721
chebi:48486				2-phenoxyquinolin-6-ol		2-phenoxyquinolin-6-ol	237.25330	InChI=1S/C15H11NO2/c17-12-7-8-14-11(10-12)6-9-15(16-14)18-13-4-2-1-3-5-13/h1-10,17H	QHNANNHKHGSUND-UHFFFAOYSA-N	Oc1ccc2nc(Oc3ccccc3)ccc2c1	6-hydroxy-2-phenoxyquinoline	C15H11NO2		chebi:35618		patent	EP1870402;	;reaxys	14528617;	;formula	C15H11NO2
chebi:2618				amantadine		1-adamantanamine	tricyclo[3.3.1.1(3,7)]decan-1-ylamine	151.24870	tricyclo[3.3.1.1(3,7)]decan-1-amine	amantadina	1-aminoadamantane	amantadinum	adamantan-1-ylamine	C10H17N	tricyclo[3.3.1.1(3,7)]decane-1-amine	Aminoadamantane	1-adamantylamine	Amantadine	Amantidine	InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2	amantadine	Virosol	Viregyt	DKNWSYNQZKUICI-UHFFFAOYSA-N	NC12CC3CC(CC(C3)C1)C2		chebi:17062		wikipedia	Amantadine;	;beilstein	2204333;	;kegg	C06818	D07441;	;gmelin	27066;	;formula	C10H17N;	;cas	768-94-5;	;drugbank	DB00915;	;pmid	24371305	23011311	24427376;	;reaxys	2204333
chebi:16705		chebi:20705	chebi:2172		6-aminopenicillanic acid		6-Aminopenicillanic acid	Phenacyl 6-aminopenicillinate	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N)C(O)=O	6-Aminopenicillanate	Penin	6-Aminopenicillamine acid	InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1	6-APA	Penicin	6beta-aminopenicillanic acid	6-amino-2,2-dimethylpenam-3alpha-carboxylic acid	216.25856	C8H12N2O3S	(+)-6-aminopenicillanic acid	NGHVIOIJCVXTGV-ALEPSDHESA-N	6-Aps	Aminopenicillanic acid	6-Apa	(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		chebi:25865		wikipedia	6-APA;	;beilstein	15080	959078;	;pdbechem	X1E;	;kegg	C02954;	;gmelin	1876702;	;formula	C8H12N2O3S;	;cas	551-16-6;	;patent	US2941995;	;pmid	26986755	24389703	12569987	24631718	20970923	14687482	21614893	24293403	1384868	26852849	1701026	6166603	25057428;	;reaxys	15080
chebi:122245				N-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]acetamide		InChI=1S/C20H32N4O4/c1-24(2)10-4-9-22-19(26)12-16-6-7-17(18(14-25)28-16)23-20(27)11-15-5-3-8-21-13-15/h3,5,8,13,16-18,25H,4,6-7,9-12,14H2,1-2H3,(H,22,26)(H,23,27)/t16-,17+,18-/m1/s1	CN(C)CCCNC(=O)C[C@H]1CC[C@@H]([C@H](O1)CO)NC(=O)CC2=CN=CC=C2	392.493	IHGRXRHOBYYXJU-FGTMMUONSA-N	C20H32N4O4				lincs	LSM-33688;	;formula	C20H32N4O4
chebi:87689				trans-4-tert-butylcyclohexanecarboxylic acid		trans-4-tert-butylcyclohexane-1-carboxylic acid	C11H20O2	C1C[C@](CC[C@@]1(C(C)(C)C)[H])(C(O)=O)[H]	InChI=1S/C11H20O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h8-9H,4-7H2,1-3H3,(H,12,13)/t8-,9-	trans-4-(dimethylethyl)cyclohexanecarboxylic acid	QVQKEGYITJBHRQ-KYZUINATSA-N	184.276		chebi:25384		reaxys	2206821;	;formula	C11H20O2
chebi:133647				1-(1Z-hexadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-(1Z-hexadecenyl)-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine zwitterion	InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,33,36,40H,3-10,12,14-16,18,20,23-25,27,29-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b13-11-,19-17-,22-21-,28-26-,36-33-/t40-/m1/s1	1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20:4)	1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE	UUYSKERSKRMYME-MAIXUNBTSA-N	GPE(P-16:0/20:4)	PE(P-16:0/20:4(Z,8Z,11Z,14Z))	C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)CC(O[C@@H](COP(=O)(OCC[NH3+])[O-])CO/C=C\\CCCCCCCCCCCCCC)=O	C41H74NO7P	724.004	1-(1Z-hexadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine zwitterion	2-azaniumylethyl (2R)-3-{[(1Z)-hexadec-1-en-1-yl]oxy}-2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy}propyl phosphate		chebi:77290		formula	C41H74NO7P
chebi:61050				alkyl hydroperoxide				chebi:35924		
chebi:85496				4-hydroxy-6-(3-methyl-2-oxoheptadecyl)pyran-2-one		4-hydroxy-6-(3-methyl-2-oxoheptadecyl)pyran-2-one	InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(2)22(25)18-21-16-20(24)17-23(26)27-21/h16-17,19,24H,3-15,18H2,1-2H3	CCCCCCCCCCCCCCC(C)C(=O)Cc1cc(O)cc(=O)o1	378.54540	WBZAEPOSDJKROT-UHFFFAOYSA-N	4-hydroxy-6-(3-methyl-2-oxoheptadecyl)-2H-pyran-2-one	C23H38O4	2-methylhexadecanoyl tetraketide pyrone		chebi:85511		pmid	15984864;	;formula	C23H38O4;	;reaxys	10205194
chebi:30285				phosphorane		36.01346	InChI=1S/H5P/h1H5	[H]P([H])([H])([H])[H]	lambda(5)-phosphane	PH5	VBQCHPIMZGQLAZ-UHFFFAOYSA-N	H5P	phosphorane				cas	13769-19-2;	;wikipedia	Phosphorane;	;gmelin	24758;	;formula	H5P;	;reaxys	13319971
chebi:93732				1-[(2R,3R)-2-[[(2-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C5=CC=CC=C5F)[C@@H](C)CO	634.720	C33H35FN4O6S	ATJMFQQXDOTDTE-BXOOBUKZSA-N	InChI=1S/C33H35FN4O6S/c1-21-18-38(22(2)20-39)32(40)25-13-9-16-28(36-33(41)35-27-15-8-11-23-10-4-5-12-24(23)27)31(25)44-29(21)19-37(3)45(42,43)30-17-7-6-14-26(30)34/h4-17,21-22,29,39H,18-20H2,1-3H3,(H2,35,36,41)/t21-,22+,29+/m1/s1				lincs	LSM-4229;	;formula	C33H35FN4O6S
chebi:29623				Manumycin A		TWWQHCKLTXDWBD-MVTGTTCWSA-N	CCCC[C@@H](C)\\C=C(C)\\C=C(/C)C(=O)NC1=C[C@@](O)(\\C=C\\C=C\\C=C\\C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O	InChI=1S/C31H38N2O7/c1-5-6-11-19(2)16-20(3)17-21(4)30(38)32-22-18-31(39,29-28(40-29)27(22)37)15-10-8-7-9-12-25(36)33-26-23(34)13-14-24(26)35/h7-10,12,15-19,28-29,34,39H,5-6,11,13-14H2,1-4H3,(H,32,38)(H,33,36)/b8-7+,12-9+,15-10+,20-16+,21-17+/t19-,28-,29-,31+/m1/s1	550.644	Manumycin	C31H38N2O7	Manumycin A		chebi:29348		cas	52665-74-4;	;kegg	C12111;	;formula	C31H38N2O7
chebi:72542				4-[4-(dimethylamino)styryl]-N-methylpyridinium		WVKVDDALQQZUGC-UHFFFAOYSA-N	4-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-1-methylpyridinium	4-[4-(dimethylamino)styryl]-1-methylpyridinium	InChI=1S/C16H19N2/c1-17(2)16-8-6-14(7-9-16)4-5-15-10-12-18(3)13-11-15/h4-13H,1-3H3/q+1	C16H19N2	239.33550	CN(C)c1ccc(cc1)\\C=C\\c1cc[n+](C)cc1				reaxys	5546614;	;formula	C16H19N2
chebi:111833				2-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		455.548	InChI=1S/C25H33N3O5/c1-16-13-26-17(2)15-33-22-12-18(27-24(29)19-8-6-7-9-21(19)31-4)10-11-20(22)25(30)28(3)14-23(16)32-5/h6-12,16-17,23,26H,13-15H2,1-5H3,(H,27,29)/t16-,17+,23+/m1/s1	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C	QTTOBGDGRJHAMA-DGGJZMOXSA-N	C25H33N3O5		chebi:24995		lincs	LSM-23246;	;formula	C25H33N3O5
chebi:5569				iminoctadine		C18H41N7	NC(=N)NCCCCCCCCNCCCCCCCCNC(N)=N	RONFGUROBZGJKP-UHFFFAOYSA-N	InChI=1S/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)	Guazatine	1,1'-(iminodioctane-8,1-diyl)diguanidine	355.56500				pesticides	iminoctadine;	;pdbechem	GZZ;	;kegg	C10997;	;formula	C18H41N7;	;cas	13516-27-3;	;reaxys	1995978
chebi:43452				2-isopropyl-3-methoxypyrazine		152.19376	2-methoxy-3-(1-methylethyl)pyrazine	C8H12N2O	2-ISOPROPYL-3-METHOXYPYRAZINE				pdbechem	IPZ;	;formula	C8H12N2O
chebi:88498				DG(16:1(9Z)/20:1(11Z)/0:0)		DG(16:1w7/20:1w9)	Diacylglycerol	Diacylglycerol(16:1/20:1)	DAG(16:1w7/20:1w9)	Diglyceride	DG(16:1n7/20:1n9)	Diacylglycerol(16:1w7/20:1w9)	DAG(16:1/20:1)	620.987	C39H72O5	InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h14,16-18,37,40H,3-13,15,19-36H2,1-2H3/b16-14-,18-17-/t37-/m0/s1	Diacylglycerol(36:2)	DAG(16:1n7/20:1n9)	DG(36:2)	1-Palmitoleoyl-2-eicosenoyl-sn-glycerol	(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (11Z)-icos-11-enoate	DG(16:1/20:1)	DAG(36:2)	Diacylglycerol(16:1n7/20:1n9)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])O	FBCDXXQBGHZSLI-JSTCSLLMSA-N		chebi:18035		hmdb	HMDB07137;	;pmid	20671299;	;formula	C39H72O5;	;metacyc	DIACYLGLYCEROL
chebi:25241				methoxyflavone		methoxyflavones		chebi:25698		formula	
chebi:28800		chebi:21600	chebi:7201		N-acetylgalactosamine		GalNAc	N-Acetylgalactosamine	N-Acetylchondrosamine	2-acetamido-2-deoxygalactose	2-Acetamido-2-deoxygalactose	C8H15NO6				cas	1811-31-0;	;kegg	C01074;	;formula	C8H15NO6
chebi:117077				N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide		REDXCVKOQFZGCZ-UHFFFAOYSA-N	InChI=1S/C20H21N3OS/c1-13-5-7-14(8-6-13)17(24)21-19-23-22-18(25-19)15-9-11-16(12-10-15)20(2,3)4/h5-12H,1-4H3,(H,21,23,24)	CC1=CC=C(C=C1)C(=O)NC2=NN=C(S2)C3=CC=C(C=C3)C(C)(C)C	351.467	C20H21N3OS		chebi:22702		lincs	LSM-28524;	;formula	C20H21N3OS
chebi:116452				2-(4-oxo-3-quinazolinyl)-N-[3-(1-piperidinylsulfonyl)phenyl]acetamide		C21H22N4O4S	FDSRSBMERQOBIV-UHFFFAOYSA-N	C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)CN3C=NC4=CC=CC=C4C3=O	426.491	InChI=1S/C21H22N4O4S/c26-20(14-24-15-22-19-10-3-2-9-18(19)21(24)27)23-16-7-6-8-17(13-16)30(28,29)25-11-4-1-5-12-25/h2-3,6-10,13,15H,1,4-5,11-12,14H2,(H,23,26)				lincs	LSM-27906;	;formula	C21H22N4O4S
chebi:61498				epoxy fatty acid		fatty acid epoxides	fatty acid epoxide	epoxy-FA	epoxy fatty acids	epoxy-FAs		chebi:23931	chebi:48847		pmid	15145985;	;formula	
chebi:36420				acridine		10-azaanthracene	acrydine	2,3,5,6-dibenzopyridine	Akridin	dibenzo[b,e]pyridine	c1ccc2nc3ccccc3cc2c1	DZBUGLKDJFMEHC-UHFFFAOYSA-N	benzo[b]quinoline	9-azaanthracene	acridine	InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H	2,3-benzoquinoline	179.21730	C13H9N				wikipedia	Acridine;	;beilstein	120200;	;formula	C13H9N;	;gmelin	143403;	;cas	260-94-6;	;pmid	11924543	24416442;	;reaxys	120200
chebi:84593				5'-GAUAUACACGCAUAUCAGCGUUCGCGU-3' RNA fragment		C258H319N105O185P26	Nc1ccn([C@@H]2O[C@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](CO)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)O[C@H]([C@@H]7O)n7cnc8c(N)ncnc78)O[C@H]([C@@H]6O)n6ccc(=O)[nH]c6=O)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4ccc(=O)[nH]c4=O)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)[C@@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3ccc(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3ccc(=O)[nH]c3=O)n3ccc(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3ccc(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)[C@H]2O)c(=O)n1	8656.20380	GpApUpApUpApCpApCpGpCpApUpApUpCpApGpCpGpUpUpCpGpCpGpU	InChI=1S/C258H319N105O185P26/c259-102-1-13-337(247(406)311-102)214-132(374)158(524-554(428,429)485-41-93-175(149(391)231(514-93)355-66-302-120-189(271)286-58-294-197(120)355)543-572(464,465)493-49-99-181(155(397)238(520-99)362-73-309-127-204(362)328-245(278)335-211(127)404)547-574(468,469)495-51-101-182(156(398)239(522-101)363-74-310-128-205(363)329-246(279)336-212(128)405)548-573(466,467)494-50-100-180(154(396)237(521-100)361-72-308-126-203(361)327-244(277)334-210(126)403)546-569(458,459)482-37-87-166(140(382)222(508-87)346-22-10-111(368)320-256(346)415)532-553(426,427)474-33-83-164(138(380)220(504-83)344-20-8-109(366)318-254(344)413)530-551(422,423)473-28-78-159(133(375)215(499-78)338-14-2-103(260)312-248(338)407)527-560(440,441)491-47-97-178(152(394)235(518-97)359-70-306-124-201(359)325-242(275)332-208(124)401)545-568(456,457)478-32-82-163(137(379)219(503-82)342-18-6-107(264)316-252(342)411)528-559(438,439)490-46-96-177(151(393)234(517-96)358-69-305-123-200(358)324-241(274)331-207(123)400)535-549(418,419)470-26-76-129(371)130(372)213(497-76)343-19-7-108(365)317-253(343)412)77(498-214)27-472-552(424,425)531-165-84(505-221(139(165)381)345-21-9-110(367)319-255(345)414)34-480-566(452,453)540-173-94(515-229(147(173)389)353-64-300-118-187(269)284-56-292-195(118)353)44-488-571(462,463)542-176-95(516-232(150(176)392)356-67-303-121-190(272)287-59-295-198(121)356)45-489-570(460,461)541-174-92(513-230(148(174)390)354-65-301-119-188(270)285-57-293-196(119)354)40-484-556(432,433)526-161-81(502-217(135(161)377)340-16-4-105(262)314-250(340)409)31-477-567(454,455)544-179-98(519-236(153(179)395)360-71-307-125-202(360)326-243(276)333-209(125)402)48-492-561(442,443)529-162-80(501-218(136(162)378)341-17-5-106(263)315-251(341)410)30-476-563(446,447)537-170-89(510-226(144(170)386)350-61-297-115-184(266)281-53-289-192(115)350)39-483-555(430,431)525-160-79(500-216(134(160)376)339-15-3-104(261)313-249(339)408)29-475-562(444,445)538-171-90(511-227(145(171)387)351-62-298-116-185(267)282-54-290-193(116)351)42-486-557(434,435)534-168-86(507-224(142(168)384)348-24-12-113(370)322-258(348)417)36-481-565(450,451)539-172-91(512-228(146(172)388)352-63-299-117-186(268)283-55-291-194(117)352)43-487-558(436,437)533-167-85(506-223(141(167)383)347-23-11-112(369)321-257(347)416)35-479-564(448,449)536-169-88(509-225(143(169)385)349-60-296-114-183(265)280-52-288-191(114)349)38-471-550(420,421)523-157-75(25-364)496-233(131(157)373)357-68-304-122-199(357)323-240(273)330-206(122)399/h1-24,52-101,129-182,213-239,364,371-398H,25-51H2,(H,418,419)(H,420,421)(H,422,423)(H,424,425)(H,426,427)(H,428,429)(H,430,431)(H,432,433)(H,434,435)(H,436,437)(H,438,439)(H,440,441)(H,442,443)(H,444,445)(H,446,447)(H,448,449)(H,450,451)(H,452,453)(H,454,455)(H,456,457)(H,458,459)(H,460,461)(H,462,463)(H,464,465)(H,466,467)(H,468,469)(H2,259,311,406)(H2,260,312,407)(H2,261,313,408)(H2,262,314,409)(H2,263,315,410)(H2,264,316,411)(H2,265,280,288)(H2,266,281,289)(H2,267,282,290)(H2,268,283,291)(H2,269,284,292)(H2,270,285,293)(H2,271,286,294)(H2,272,287,295)(H,317,365,412)(H,318,366,413)(H,319,367,414)(H,320,368,415)(H,321,369,416)(H,322,370,417)(H3,273,323,330,399)(H3,274,324,331,400)(H3,275,325,332,401)(H3,276,326,333,402)(H3,277,327,334,403)(H3,278,328,335,404)(H3,279,329,336,405)/t75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-,227-,228-,229-,230-,231-,232-,233-,234-,235-,236-,237-,238-,239-/m1/s1	FWTAYYKKXZDWAO-ZIMQWMKMSA-N	G-A-U-A-U-A-C-A-C-G-C-A-U-A-U-C-A-G-C-G-U-U-C-G-C-G-U				pmid	7678618;	;formula	C258H319N105O185P26
chebi:115534				6-chloro-N4-cyclohexyl-N2-propan-2-yl-1,3,5-triazine-2,4-diamine		CC(C)NC1=NC(=NC(=N1)NC2CCCCC2)Cl	C12H20ClN5	269.774	InChI=1S/C12H20ClN5/c1-8(2)14-11-16-10(13)17-12(18-11)15-9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3,(H2,14,15,16,17,18)	XROJXFOXCKFAEG-UHFFFAOYSA-N				lincs	LSM-26991;	;formula	C12H20ClN5
chebi:4125				6-(1-deoxy-alpha-D-fructofuranos-1-C-yl)-alpha-D-fructofuranose		C12H22O11	D-Fructosyl-D-fructofuranose	342.297	IDZUORIWVBRHPH-TWOHWVPZSA-N	InChI=1S/C12H22O11/c13-1-5-7(15)10(18)12(20,22-5)4-21-2-6-8(16)9(17)11(19,3-14)23-6/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1	OC[C@H]1O[C@](O)(COC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O				kegg	C03857;	;formula	C12H22O11
chebi:37683				mannopyranose		mannopyranose	C6H12O6		chebi:37684		formula	C6H12O6
chebi:93948				3-(6-nitro-1,3-dioxo-2-benzo[de]isoquinolinyl)propanoic acid		C1=CC2=C(C=CC3=C2C(=C1)C(=O)N(C3=O)CCC(=O)O)[N+](=O)[O-]	314.250	InChI=1S/C15H10N2O6/c18-12(19)6-7-16-14(20)9-3-1-2-8-11(17(22)23)5-4-10(13(8)9)15(16)21/h1-5H,6-7H2,(H,18,19)	QKIPXSPXLPYYIO-UHFFFAOYSA-N	C15H10N2O6				lincs	LSM-4529;	;formula	C15H10N2O6
chebi:109544				(4R)-4-(1-methylethenyl)-1-cyclohexenecarboxylic acid		CC(=C)[C@@H]1CCC(=CC1)C(=O)O	166.217	C10H14O2	CDSMSBUVCWHORP-QMMMGPOBSA-N	InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m0/s1				lincs	LSM-20953;	;formula	C10H14O2
chebi:69355				casticin		InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3	374.34140	COc1ccc(cc1O)-c1oc2cc(OC)c(OC)c(O)c2c(=O)c1OC	vitexicarpin	3,6,7,4'-tetra-O-methyl-5,3'-dihydroxyflavone	5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one	C19H18O8	PJQLSMYMOKWUJG-UHFFFAOYSA-N	quercetagetin 3,6,7,4'-tetramethyl ether	3',5-dihydroxy-3,4',6,7-tetramethoxyflavone	5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one		chebi:76875		wikipedia	Casticin;	;hmdb	HMDB30660;	;formula	C19H18O8;	;lipid_maps_instance	LMPK12113010;	;cas	479-91-4;	;patent	CN101028261	CN102743373;	;pmid	24247269	23135489	23476684	23464460	23761826	21877688	23816816	24126491	22407499;	;reaxys	1300392
chebi:5019				ferrichrome		[H][C@]12CCCN3O[Fe-3]456(ON(CCC[C@]([H])(NC(=O)CNC(=O)CNC(=O)CNC1=O)C(=O)N[C@@]([H])(CCCN(O4)C(C)=[O+]5)C(=O)N2)C(C)=[O+]6)[O+]=C3C	InChI=1S/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-3;+3/t19-,20-,21-;/m0./s1	Ferrichrome	740.52000	GGUNGDGGXMHBMJ-OCIDDWSYSA-N	C27H42FeN9O12	(cyclo{glycyl-N(5)-(hydroxy-kappaO)-N(5)-[1-(oxo-kappaO)ethyl]-L-ornithyl-N(5)-(hydroxy-kappaO)-N(5)-[1-(oxo-kappaO)ethyl]-L-ornithyl-N(5)-(hydroxy-kappaO)-N(5)-[1-(oxo-kappaO)ethyl]-L-ornithylglycylglycyl})iron		chebi:61414		kegg	C06228;	;formula	C27H42FeN9O12;	;cas	15630-64-5;	;reaxys	14617047;	;pmid	14269299;	;knapsack	C00019283;	;metacyc	CPD0-2241
chebi:55553				2'-deoxyguanosine 3'-monophosphate		2'-Deoxyguanosine 3'-phosphate	QQMSZHORHNORLP-KVQBGUIXSA-N	C10H14N5O7P	2'-Deoxyguanosine 3'-(dihydrogen phosphate)	InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(5(2-16)21-6)22-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1	347.22120	Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](CO)O1		chebi:36992		cas	6220-62-8;	;beilstein	56246;	;formula	C10H14N5O7P
chebi:97570				2-[(3R,6aR,8R,10aR)-1-(1,3-benzodioxole-5-carbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclopentylacetamide		InChI=1S/C24H32N2O7/c27-17-11-26(24(29)15-5-8-20-21(9-15)32-14-31-20)19-7-6-18(33-22(19)13-30-12-17)10-23(28)25-16-3-1-2-4-16/h5,8-9,16-19,22,27H,1-4,6-7,10-14H2,(H,25,28)/t17-,18-,19-,22+/m1/s1	C24H32N2O7	C1CCC(C1)NC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)C4=CC5=C(C=C4)OCO5)O	JZHWTQAESVMWQB-YXTQBTIXSA-N	460.521				lincs	LSM-8949;	;formula	C24H32N2O7
chebi:79807				9-Chloro-11beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-acetate		438.94200	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C	C23H31ClO6	HTJFRKHNCHTUNL-GSLJADNHSA-N	9alpha-Chlorocortisol acetate	InChI=1S/C23H31ClO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1	9-Chloro-17-hydroxycorticosterone 21-acetate				kegg	C15305;	;formula	C23H31ClO6
chebi:69641				Loniphenyruviridoside D		GHPOIRJQBGGCSC-SPFBNEDVSA-N	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](C[C@@]2([H])OC(=O)C(O)=C2c2ccccc2)[C@H]1C=C)C(O)=O	C25H28O12	InChI=1S/C25H28O12/c1-2-12-13(8-15-17(19(28)23(33)35-15)11-6-4-3-5-7-11)14(22(31)32)10-34-24(12)37-25-21(30)20(29)18(27)16(9-26)36-25/h2-7,10,12-13,15-16,18,20-21,24-30H,1,8-9H2,(H,31,32)/t12-,13+,15-,16-,18-,20+,21-,24+,25+/m1/s1	520.48260				pmid	21942812;	;formula	C25H28O12
chebi:129496				2-cyclopropyl-1-[(2R,3S)-2-(hydroxymethyl)-1-(4-oxanylmethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		InChI=1S/C23H32N2O3/c26-14-20-22(19-4-2-1-3-5-19)23(25(20)13-18-8-10-28-11-9-18)15-24(16-23)21(27)12-17-6-7-17/h1-5,17-18,20,22,26H,6-16H2/t20-,22-/m0/s1	C23H32N2O3	C1CC1CC(=O)N2CC3(C2)[C@H]([C@@H](N3CC4CCOCC4)CO)C5=CC=CC=C5	384.513	KVJINFOJQOHVHI-UNMCSNQZSA-N				lincs	LSM-41047;	;formula	C23H32N2O3
chebi:77689				L-mimosine zwitterion		C1=C(C(C=CN1C[C@@H](C([O-])=O)[NH3+])=O)O	C8H10N2O4	L-mimosine	WZNJWVWKTVETCG-YFKPBYRVSA-N	198.176	(2S)-2-azaniumyl-3-(3-hydroxy-4-oxopyridin-1(4H)-yl)propanoate	InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1				formula	C8H10N2O4
chebi:91599				1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline		KGPAYJZAMGEDIQ-UHFFFAOYSA-N	C21H27NO4	CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC	357.444	InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3				lincs	LSM-1406;	;formula	C21H27NO4
chebi:103097				N-cyclobutyl-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]acetamide		391.462	OPNJNCHASNUPJL-KURKYZTESA-N	InChI=1S/C20H29N3O5/c1-27-15-7-5-14(6-8-15)22-20(26)23-17-10-9-16(28-18(17)12-24)11-19(25)21-13-3-2-4-13/h5-8,13,16-18,24H,2-4,9-12H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17-,18+/m1/s1	C20H29N3O5	COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)NC3CCC3				lincs	LSM-14442;	;formula	C20H29N3O5
chebi:53553				2-(chloromethyl)-4,5-dihydro-1H-imidazole hydrochloride		GHCCHMFFNHOXEU-UHFFFAOYSA-N	155.02600	C4H8Cl2N2	2-(chloromethyl)-4,5-dihydro-1H-imidazole hydrochloride	Cl[H].ClCC1=NCCN1	chlormethylimidazoline hydrochloride	InChI=1S/C4H7ClN2.ClH/c5-3-4-6-1-2-7-4;/h1-3H2,(H,6,7);1H				beilstein	3560966;	;reaxys	3560966;	;formula	C4H8Cl2N2;	;pmid	1032127
chebi:42248				(\{[(1R,2R)-2-(uracil-1-yl)cyclopentyl]oxy\}methyl)phosphonic acid		C10H15N2O6P	({[(1R,2R)-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}methyl)phosphonic acid	InChI=1S/C10H15N2O6P/c13-9-4-5-12(10(14)11-9)7-2-1-3-8(7)18-6-19(15,16)17/h4-5,7-8H,1-3,6H2,(H,11,13,14)(H2,15,16,17)/t7-,8-/m1/s1	KKXMDNJBVSYDQL-HTQZYQBOSA-N	OP(O)(=O)CO[C@@H]1CCC[C@H]1n1ccc(=O)[nH]c1=O	290.20970				formula	C10H15N2O6P
chebi:121887				(4-chlorophenyl)-[4-[[(2,4-dichlorophenyl)thio]methyl]-4-hydroxy-1-piperidinyl]methanone		InChI=1S/C19H18Cl3NO2S/c20-14-3-1-13(2-4-14)18(24)23-9-7-19(25,8-10-23)12-26-17-6-5-15(21)11-16(17)22/h1-6,11,25H,7-10,12H2	C1CN(CCC1(CSC2=C(C=C(C=C2)Cl)Cl)O)C(=O)C3=CC=C(C=C3)Cl	C19H18Cl3NO2S	HJKNTECFBOMCNX-UHFFFAOYSA-N	430.777		chebi:22702		lincs	LSM-33330;	;formula	C19H18Cl3NO2S
chebi:62731				2-methoxy-6-(all-trans-polyprenyl)phenol		C7H8O2(C5H8)n	2-methoxy-6-(all-trans-polyprenyl)phenol	2-methoxy-6-(all-trans-polyprenyl)phenols				pmid	8703953	10419476;	;formula	C7H8O2(C5H8)n;	;metacyc	2-Methoxy-6-polyprenyl-phenols
chebi:62078				alpha-Neu5Ac-(2->8)-Neu5Ac		C22H36N2O17	InChI=1S/C22H36N2O17/c1-7(27)23-13-9(29)3-21(38,19(34)35)40-18(13)16(33)12(6-26)39-22(20(36)37)4-10(30)14(24-8(2)28)17(41-22)15(32)11(31)5-25/h9-18,25-26,29-33,38H,3-6H2,1-2H3,(H,23,27)(H,24,28)(H,34,35)(H,36,37)/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,21?,22+/m0/s1	NeuAc(alpha2->8)NeuAc	LWXBZLHHWJUOSV-LSLZQTMLSA-N	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid	NeuAc(alpha2-8)NeuAc	[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O	(6R)-5-(acetylamino)-6-[(1S,2R)-2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-L-threo-hex-2-ulopyranosonic acid	600.52440				pmid	15289269;	;formula	C22H36N2O17
chebi:25523				NADP		nicotinamide-adenine dinucleotide phosphate		chebi:25524		formula	
chebi:110038				LSM-21465		CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)CC3=CC4=C(C=C3)OCO4)C)[C@@H](C)CO	RIYOKFYBASFFQM-YTZAWJCFSA-N	467.558	C26H33N3O5	InChI=1S/C26H33N3O5/c1-5-6-19-9-21-25(27-11-19)34-24(17(2)12-29(26(21)31)18(3)15-30)14-28(4)13-20-7-8-22-23(10-20)33-16-32-22/h5-11,17-18,24,30H,12-16H2,1-4H3/t17-,18+,24+/m1/s1				lincs	LSM-21465;	;formula	C26H33N3O5
chebi:92383				4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]-2-butyn-1-ol		296.345	C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCO	InChI=1S/C16H12N2O2S/c19-10-3-4-11-21-16-18-17-15(20-16)14-9-5-7-12-6-1-2-8-13(12)14/h1-2,5-9,19H,10-11H2	NPBWOHGXTXQHGH-UHFFFAOYSA-N	C16H12N2O2S				lincs	LSM-2470;	;formula	C16H12N2O2S
chebi:109262				2-amino-N-[3-methoxy-5-[oxo-[3-(trifluoromethyl)anilino]methyl]phenyl]-5-oxazolecarboxamide		InChI=1S/C19H15F3N4O4/c1-29-14-6-10(5-13(8-14)26-17(28)15-9-24-18(23)30-15)16(27)25-12-4-2-3-11(7-12)19(20,21)22/h2-9H,1H3,(H2,23,24)(H,25,27)(H,26,28)	C19H15F3N4O4	420.343	IHKCCTBYRVJSIN-UHFFFAOYSA-N	COC1=CC(=CC(=C1)NC(=O)C2=CN=C(O2)N)C(=O)NC3=CC=CC(=C3)C(F)(F)F		chebi:22702		lincs	LSM-20659;	;formula	C19H15F3N4O4
chebi:32309				Zephyramine		287.354	Zephyramine	C17H21NO3	InChI=1S/C17H21NO3/c1-19-13-7-10-9-18-6-5-17(11(10)8-14(13)20-2)15(18)4-3-12-16(17)21-12/h7-8,12,15-16H,3-6,9H2,1-2H3/t12-,15?,16-,17-/m0/s1	RAWVDDAJSCCYHU-CSJRWYNFSA-N	COc1cc2CN3CC[C@]4([C@H]5O[C@H]5CCC34)c2cc1OC				kegg	C12195;	;formula	C17H21NO3
chebi:33919				aldooctose		aldooctose	aldooctoses		chebi:15693		formula	
chebi:70133				Ilimaquinone		3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione	JJWITJNSXCXULM-YVUMSICPSA-N	C22H30O4	358.47120	[H][C@@]12CCCC(=C)[C@@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(OC)C1=O	InChI=1S/C22H30O4/c1-13-7-6-8-18-21(13,3)10-9-14(2)22(18,4)12-15-19(24)16(23)11-17(26-5)20(15)25/h11,14,18,24H,1,6-10,12H2,2-5H3/t14-,18+,21+,22+/m0/s1		chebi:26255	chebi:67273		cas	71678-03-0;	;pmid	21155589;	;formula	C22H30O4
chebi:73554				1-O-\{6-deoxy-6-[N'-(1-naphthyl)ureido]-alpha-D-galactopyranosyl\}-N-hexacosanoylphytosphingosine		NU-alpha-GalCer	1026.51700	LYMLSPSPEXPNPQ-DBQLOCGYSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CNC(=O)Nc2cccc3ccccc23)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	InChI=1S/C61H107N3O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-46-55(66)63-52(56(67)53(65)45-36-34-32-30-28-16-14-12-10-8-6-4-2)48-72-60-59(70)58(69)57(68)54(73-60)47-62-61(71)64-51-44-40-42-49-41-38-39-43-50(49)51/h38-44,52-54,56-60,65,67-70H,3-37,45-48H2,1-2H3,(H,63,66)(H2,62,64,71)/t52-,53+,54+,56-,57-,58-,59+,60-/m0/s1	C61H107N3O9	1-O-(6-naphthoureido-6-deoxy-alpha-D-galactopyranosyl)-2-hexacosylamino-1,3,4-octadecanetriol	1-O-{6-deoxy-6-[3-(1-naphthyl)ureido]-alpha-D-galactopyranosyl}-N-hexacosanoylphytosphingosine	N-[(2S,3S,4R)-1-({6-deoxy-6-[(naphthalen-1-ylcarbamoyl)amino]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide		chebi:59389		cas	1089188-08-8;	;reaxys	19094803;	;formula	C61H107N3O9;	;pmid	21552205
chebi:93554				N-[(3-chlorophenyl)methyl]-6-phenyl-3-(2-pyridinyl)-1,2,4-triazin-5-amine		C21H16ClN5	C1=CC=C(C=C1)C2=C(N=C(N=N2)C3=CC=CC=N3)NCC4=CC(=CC=C4)Cl	InChI=1S/C21H16ClN5/c22-17-10-6-7-15(13-17)14-24-21-19(16-8-2-1-3-9-16)26-27-20(25-21)18-11-4-5-12-23-18/h1-13H,14H2,(H,24,25,27)	FWCNXQLOVXPNKX-UHFFFAOYSA-N	373.839		chebi:18000		lincs	LSM-3990;	;formula	C21H16ClN5
chebi:77575				alkyl,acyl-sn-glycerol 3-phosphate(2-)		C3H5O6PR2	[O-]P([O-])(=O)OC[C@@H](CO[*])O[*]		chebi:76530	chebi:64611		formula	C3H5O6PR2
chebi:119400				LSM-30849		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@H](C)C(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO	InChI=1S/C32H44N4O4/c1-20(2)23(5)33-32(39)34(6)17-28-21(3)16-36(22(4)18-37)31(38)30-29(25-13-9-8-12-24(25)19-40-28)26-14-10-11-15-27(26)35(30)7/h8-15,20-23,28,37H,16-19H2,1-7H3,(H,33,39)/t21-,22-,23+,28+/m0/s1	C32H44N4O4	548.717	BIOSPGAGQAHCPR-HIAVRWOZSA-N		chebi:46867		lincs	LSM-30849;	;formula	C32H44N4O4
chebi:108796				1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea		580.697	C30H36N4O6S	InChI=1S/C30H36N4O6S/c1-20-13-15-24(16-14-20)41(38,39)33(4)18-27-21(2)17-34(22(3)19-35)29(36)25-11-8-12-26(28(25)40-27)32-30(37)31-23-9-6-5-7-10-23/h5-16,21-22,27,35H,17-19H2,1-4H3,(H2,31,32,37)/t21-,22+,27-/m0/s1	KABIQBXSOPPDGJ-XXAUWVGASA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@H](C)CO		chebi:35358		lincs	LSM-20195;	;formula	C30H36N4O6S
chebi:88861				(Z)-3-Octene		CC/C(=C(\\CCCC)/[H])/[H]	InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5-	YCTDZYMMFQCTEO-ALCCZGGFSA-N	(3Z)-oct-3-ene	112.213	C8H16				hmdb	HMDB61905;	;pmid	10405976	11871888	14604368	11525653	24421258	17602534	12670210	19462947	12529129	8987509	10606591;	;formula	C8H16
chebi:51116				chalcocite		calcocita	calcosina	Chalkosin	chalcosine	Kupferglas	calcosita	Cu2S	Kupferglanz		chebi:51114		cas	21112-20-9;	;gmelin	15051;	;formula	Cu2S
chebi:34127				11(R)-HPETE		(5Z,8Z,12E,14Z)-(11R)-Hydroperoxyeicosa-5,8,12,14-tetraenoic acid	InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1	C20H32O4	336.46568	PCGWZQXAGFGRTQ-WXMXURGXSA-N	(5Z,8Z,12E,14Z)-(11R)-Hydroperoxyicosa-5,8,12,14-tetraenoic acid	(5Z,8Z,11R,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid	11(R)-HPETE	CCCCC\\C=C/C=C/[C@@H](C\\C=C/C\\C=C/CCCC(O)=O)OO		chebi:24644		kegg	C14820;	;formula	C20H32O4;	;lipid_maps_instance	LMFA03060071
chebi:130408				3-[4-[(8S,9S,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		InChI=1S/C27H34F3N3O2/c1-31(2)26(35)22-7-5-6-21(16-22)19-8-10-20(11-9-19)25-23-17-32(15-12-27(28,29)30)13-3-4-14-33(23)24(25)18-34/h5-11,16,23-25,34H,3-4,12-15,17-18H2,1-2H3/t23-,24-,25+/m1/s1	C27H34F3N3O2	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)CCC(F)(F)F	SUWVCNKGBWKVIR-SDHSZQHLSA-N	489.574				lincs	LSM-41957;	;formula	C27H34F3N3O2
chebi:67813				Neurosporaside		InChI=1S/C66H125NO25/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-44(71)62(84)67-42(49(72)43(70)35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-85-63-58(81)55(78)52(75)47(90-63)40-86-64-59(82)56(79)53(76)48(91-64)41-87-66-61(57(80)51(74)46(38-69)89-66)92-65-60(83)54(77)50(73)45(37-68)88-65/h42-61,63-66,68-83H,3-41H2,1-2H3,(H,67,84)/t42-,43+,44+,45+,46+,47+,48+,49-,50+,51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,63+,64+,65+,66+/m0/s1	1-O-[alpha-D-glucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl]-(2S,3S,4R)2-[2R-hydroxytetracosanoylamino]-1,3,4-octadecanetriol	C66H125NO25	[H][C@@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H](NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCCCC)[C@H](O)[C@H](O)CCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	DYFCURYAMUDPOM-QFXMLPKUSA-N	1332.69040		chebi:62941		pmid	21425845;	;formula	C66H125NO25
chebi:36797				(R)-duloxetine		(3R)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine	InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m1/s1	(3R)-N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine	C18H19NOS	297.41560	CNCC[C@@H](Oc1cccc2ccccc12)c1cccs1	ZEUITGRIYCTCEM-QGZVFWFLSA-N		chebi:36796		beilstein	4297127;	;formula	C18H19NOS
chebi:88220		chebi:42923		(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane		AWDORCFLUJZUQS-ZDUSSCGKSA-N	dimethyl fasudil	N1=CC2=C(C(=C1)C)C(=CC=C2)S(N3[C@H](CNCCC3)C)(=O)=O	C16H21N3O2S	4-methyl-5-{[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl}isoquinoline	H 1152	InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1	(S)-(+)-2-methyl-1-[(4-methyl-5-isoquinolinyl)sulfonyl]homopiperazine	319.424	H1152	H-1152		chebi:46946		pdbechem	H52;	;reaxys	10182519;	;formula	319.424	C16H21N3O2S;	;pmid	25130721	25816133	26236689	23065705	26227060
chebi:5558				Guanfacine		246.093	InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)	Guanfacine	NC(=N)NC(=O)Cc1c(Cl)cccc1Cl	INJOMKTZOLKMBF-UHFFFAOYSA-N	C9H9Cl2N3O		chebi:22160		cas	29110-47-2;	;lincs	LSM-2716;	;kegg	D08031	C07037;	;formula	C9H9Cl2N3O
chebi:64164				N-methylquipazine		InChI=1S/C14H17N3/c1-16-8-10-17(11-9-16)14-7-6-12-4-2-3-5-13(12)15-14/h2-7H,8-11H2,1H3	227.30490	CN1CCN(CC1)c1ccc2ccccc2n1	C14H17N3	HOMWNUXPSJQSSU-UHFFFAOYSA-N				lincs	LSM-3379;	;pmid	9290075	10638822	15848758	9622544	2583244;	;formula	C14H17N3;	;reaxys	887071
chebi:102888				N-[(2R,3R,6R)-6-[2-(cyclobutylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		RGLUKSSVDYQFDC-MJBXVCDLSA-N	C16H24N2O4	308.373	InChI=1S/C16H24N2O4/c19-9-14-13(18-16(21)10-4-5-10)7-6-12(22-14)8-15(20)17-11-2-1-3-11/h6-7,10-14,19H,1-5,8-9H2,(H,17,20)(H,18,21)/t12-,13+,14-/m0/s1	C1CC(C1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3CC3				lincs	LSM-14234;	;formula	C16H24N2O4
chebi:113454				1-methyl-1H-imidazole		1-methyl-1H-imidazole	Cn1ccnc1	1-Methylimidazole	N-Methylimidazole	MCTWTZJPVLRJOU-UHFFFAOYSA-N	C4H6N2	InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3	82.10380				cas	616-47-7;	;drugbank	DB02671;	;beilstein	105197;	;gmelin	2403;	;formula	C4H6N2
chebi:93350				7-benzo[a]phenalenone		C17H10O	230.261	InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H	HUKPVYBUJRAUAG-UHFFFAOYSA-N	C1=CC=C2C(=C1)C3=CC=CC4=C3C(=CC=C4)C2=O				lincs	LSM-3723;	;formula	C17H10O
chebi:126591				4-[(3aS,4R,9bS)-4-(hydroxymethyl)-1-[(1-methyl-4-imidazolyl)sulfonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		CN1C=C(N=C1)S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C5=CC=C(C=C5)C(=O)N(C)C)N[C@H]3CO	InChI=1S/C25H29N5O4S/c1-28(2)25(32)17-6-4-16(5-7-17)18-8-9-21-20(12-18)24-19(22(14-31)27-21)10-11-30(24)35(33,34)23-13-29(3)15-26-23/h4-9,12-13,15,19,22,24,27,31H,10-11,14H2,1-3H3/t19-,22-,24-/m0/s1	NJEYAPCCJXRFPD-APTRMMRNSA-N	C25H29N5O4S	495.596				lincs	LSM-38155;	;formula	C25H29N5O4S
chebi:1010				2-amino-5-oxohexanoate		2-Amino-5-oxohexanoate	C6H10NO3	144.14854	2-amino-5-oxohexanoate	KSIJECNNZVKMJG-UHFFFAOYSA-M	CC(=O)CCC(N)C([O-])=O	InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/p-1		chebi:33558		kegg	C05825;	;formula	C6H10NO3
chebi:130520				[(1R)-1-(hydroxymethyl)-7-methoxy-2-methylsulfonyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-phenylmethanone		COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)C(=O)C5=CC=CC=C5)S(=O)(=O)C)CO	AIKZCTQSAVYQKD-NRFANRHFSA-N	483.582	C25H29N3O5S	InChI=1S/C25H29N3O5S/c1-33-18-8-9-19-20(14-18)26-23-21(15-29)28(34(2,31)32)16-25(22(19)23)10-12-27(13-11-25)24(30)17-6-4-3-5-7-17/h3-9,14,21,26,29H,10-13,15-16H2,1-2H3/t21-/m0/s1				lincs	LSM-42069;	;formula	C25H29N3O5S
chebi:121323				3-[(2-pyridinylamino)methylidene]-3,4-dihydro-2H-1-benzopyran-2,4-dione		C15H10N2O3	RWNVVRJPHLDQFC-UHFFFAOYSA-N	InChI=1S/C15H10N2O3/c18-14-10-5-1-2-6-12(10)20-15(19)11(14)9-17-13-7-3-4-8-16-13/h1-9H,(H,16,17)	C1=CC=C2C(=C1)C(=O)C(=CNC3=CC=CC=N3)C(=O)O2	266.252				lincs	LSM-32766;	;formula	C15H10N2O3
chebi:131752				(R)-iclaprim		C19H22N4O3	AR 101	InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m0/s1	C=1(C(=CN=C(N1)N)CC=2C=3C=C[C@](OC3C(=C(C2)OC)OC)(C4CC4)[H])N	AR-101	354.404	HWJPWWYTGBZDEG-AWEZNQCLSA-N	5-{[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine		chebi:131751		pmid	19622858;	;formula	C19H22N4O3;	;reaxys	20535806
chebi:102403				2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		540.605	C28H29FN2O6S	SUQCIPRCFCPKOO-MNMPLEIHSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	InChI=1S/C28H29FN2O6S/c1-17(18-5-3-2-4-6-18)30-27(33)15-21-14-24-23-13-20(9-12-25(23)37-28(24)26(16-32)36-21)31-38(34,35)22-10-7-19(29)8-11-22/h2-13,17,21,24,26,28,31-32H,14-16H2,1H3,(H,30,33)/t17-,21+,24-,26-,28+/m0/s1		chebi:35358		lincs	LSM-13754;	;formula	C28H29FN2O6S
chebi:81930				Mefluidide		C11H13F3N2O3S	OKIBNKKYNPBDRS-UHFFFAOYSA-N	InChI=1S/C11H13F3N2O3S/c1-6-4-7(2)10(5-9(6)15-8(3)17)16-20(18,19)11(12,13)14/h4-5,16H,1-3H3,(H,15,17)	CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C	310.29300		chebi:35358		cas	53780-34-0;	;kegg	C18743;	;formula	C11H13F3N2O3S
chebi:38246				methyl (S)-3-hydroxypalmitate		C17H34O3	CCCCCCCCCCCCC[C@H](O)CC(=O)OC	286.45006	methyl (3S)-3-hydroxyhexadecanoate	YBTWUESFQWFDMR-INIZCTEOSA-N	InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3/t16-/m0/s1		chebi:29479		beilstein	2049352;	;formula	C17H34O3
chebi:51468				ethyllithium		LiEt	36.00210	C2H5Li	ethyl lithium	ethyllithium	[Li]CC	BLHLJVCOVBYQQS-UHFFFAOYSA-N	InChI=1S/C2H5.Li/c1-2;/h1H2,2H3;				beilstein	3587196;	;cas	811-49-4;	;gmelin	738;	;formula	C2H5Li
chebi:31716				Iotroxic acid		Iotroxic acid	C22H18I6N2O9				cas	51022-74-3;	;kegg	D01388;	;formula	C22H18I6N2O9
chebi:49832		chebi:29787	chebi:49831		platinum(2+)		InChI=1S/Pt/q+2	platinum(II) cation	PLATINUM (II) ION	platinum, ion (Pt2+)	platinum(2+) ion	195.07800	Pt	HRGDZIGMBDGFTC-UHFFFAOYSA-N	Pt(2+)	[Pt++]	platinum(2+)				cas	22542-10-5;	;pdbechem	PT;	;gmelin	53480;	;formula	195.07800	Pt
chebi:11408				2,3,4,5-tetrahydrodipicolinate(2-)		CXMBCXQHOXUCEO-UHFFFAOYSA-L	2,3,4,5-tetrahydropyridine-2,6-dicarboxylate	C7H7NO4	2,3,4,5-tetrahydrodipicolinate	169.13482	InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2	[O-]C(=O)C1CCCC(=N1)C([O-])=O		chebi:28965		formula	C7H7NO4
chebi:76382				(R)-3-hydroxymontanoyl-CoA(4-)		(R)-3-hydroxymontanoyl-coenzyme A(4-)	1186.23000	(3R)-hydroxyoctacosanoyl-CoA	(R)-3-hydroxyoctacosanoyl-coenzyme A(4-)	(R)-3-hydroxyoctacosanoyl-CoA(4-)	C49H86N7O18P3S	InChI=1S/C49H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h35-38,42-44,48,57,60-61H,4-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-4/t37-,38-,42-,43-,44+,48-/m1/s1	NTFBHMWCTYUQPR-LAOISBJJSA-J	CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxyoctacosanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(R)-3-OH-C28:0-CoA(4-)		chebi:84948	chebi:57319	chebi:65102		formula	C49H86N7O18P3S
chebi:119755				N-[[(2S,3S)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(2-pyridinyl)acetamide		UXOYYOHZEHALJU-OREGWCPLSA-N	InChI=1S/C30H38N4O4/c1-21-18-34(22(2)20-35)30(37)26-15-24(13-12-23-9-5-4-6-10-23)17-32-29(26)38-27(21)19-33(3)28(36)16-25-11-7-8-14-31-25/h7-8,11,14-15,17,21-23,27,35H,4-6,9-10,16,18-20H2,1-3H3/t21-,22+,27+/m0/s1	C30H38N4O4	518.648	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@@H]1CN(C)C(=O)CC4=CC=CC=N4)[C@H](C)CO		chebi:35618		lincs	LSM-31199;	;formula	C30H38N4O4
chebi:128585				1-[(1S)-2-acetyl-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone		InChI=1S/C24H33N3O4/c1-5-6-21(30)26-11-9-24(10-12-26)15-27(16(2)29)20(14-28)23-22(24)18-8-7-17(31-4)13-19(18)25(23)3/h7-8,13,20,28H,5-6,9-12,14-15H2,1-4H3/t20-/m1/s1	LQHPTFMCEXWYJV-HXUWFJFHSA-N	C24H33N3O4	427.537	CCCC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)C				lincs	LSM-40139;	;formula	C24H33N3O4
chebi:58302				UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose(2-)		UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose dianion	UDP-2-acetamido-2,6-dideoxy-beta-D-gluco-hex-4-ulose	uridine 5'-[3-(2-acetamido-2,6-dideoxy-beta-D-xylo-hexopyranosyl-4-ulose) diphosphate]	InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8-,10-,12-,13-,14-,15-,16+/m1/s1	C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O	XBILTLYIKDPORV-UZBREDNWSA-L	587.32250	C17H23N3O16P2				formula	C17H23N3O16P2
chebi:37704				L-gulopyranose		180.15588	OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1	C6H12O6	WQZGKKKJIJFFOK-QRXFDPRISA-N	L-gulopyranose		chebi:37698	chebi:37707		cas	6027-89-0;	;beilstein	1907359;	;kegg	C15923;	;formula	C6H12O6
chebi:131887				O-heptadecanoylcarnitine		C17 carnitine	DWSFAVOTORHAAL-UHFFFAOYSA-N	InChI=1S/C24H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-22(20-23(26)27)21-25(2,3)4/h22H,5-21H2,1-4H3	C24H47NO4	413.635	C(OC(CCCCCCCCCCCCCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]		chebi:17387		formula	C24H47NO4
chebi:133099				5alpha-androstane-3alpha,17alpha-diol monosulfate				chebi:131647		formula	
chebi:60965				Ac-Cha-Arg-Tic-Met-NH2		C32H50N8O5S	VDTJFSUTITZPPI-FWEHEUNISA-N	Ac-(Cha)R(Tic)M-NH2	658.85500	AcChaArgTicMetNH2	CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O	(3S)-2-(N-acetyl-3-cyclohexyl-L-alanyl-L-arginyl)-N-[(2S)-1-amino-4-(methylsulfanyl)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide	InChI=1S/C32H50N8O5S/c1-20(41)37-26(17-21-9-4-3-5-10-21)29(43)39-25(13-8-15-36-32(34)35)31(45)40-19-23-12-7-6-11-22(23)18-27(40)30(44)38-24(28(33)42)14-16-46-2/h6-7,11-12,21,24-27H,3-5,8-10,13-19H2,1-2H3,(H2,33,42)(H,37,41)(H,38,44)(H,39,43)(H4,34,35,36)/t24-,25-,26-,27-/m0/s1		chebi:48030		pmid	17081730;	;formula	C32H50N8O5S
chebi:103116				N-[(2R,4aS,12aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		InChI=1S/C30H35N3O8/c1-33-23-5-4-21(14-28(34)31-15-18-2-6-25-26(12-18)40-17-39-25)41-27(23)16-38-24-7-3-20(13-22(24)30(33)36)32-29(35)19-8-10-37-11-9-19/h2-3,6-7,12-13,19,21,23,27H,4-5,8-11,14-17H2,1H3,(H,31,34)(H,32,35)/t21-,23+,27+/m1/s1	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NCC5=CC6=C(C=C5)OCO6	JZWHDUCFLDKMHA-ZYVVXELTSA-N	C30H35N3O8	565.615				lincs	LSM-14461;	;formula	C30H35N3O8
chebi:60352				dimethyl cardiolipin		dimethylcardiolipin	COP(=O)(OCC(O)COP(=O)(OC)OC[C@@H](COC([*])=O)OC([*])=O)OC[C@@H](COC([*])=O)OC([*])=O	536.27250	C15H22O17P2R4		chebi:17517		pmid	2390812;	;formula	C15H22O17P2R4
chebi:132857				viscumneoside III		(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-beta-D-apiofuranosyl-beta-D-glucopyranoside	BYALYZGUSBVZQP-XJBIVIJWSA-N	(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-beta-D-glucopyranoside	InChI=1S/C27H32O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-6,16,19,21-26,28-31,33-36H,7-10H2,1H3/t16-,19+,21+,22-,23+,24-,25+,26-,27+/m0/s1	homoeriodictyol-7-O-beta-D-apiosyl-(1->2)-beta-D-glucopyranoside	OC=1C=CC(=CC1OC)[C@H]2OC3=CC(=CC(=C3C(C2)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5OC[C@@]([C@@]5([H])O)(CO)O	C27H32O15	596.535		chebi:133718	chebi:72730	chebi:22798		cas	118985-27-6;	;knapsack	C00008430;	;pmid	21922656	3254039;	;formula	C27H32O15;	;lipid_maps_instance	LMPK12140434
chebi:66667				manzamine A		(4aR,7S,7aR,13Z,14aR,15aR,18Z)-5-(9H-beta-carbolin-1-yl)-4,4a,9,10,11,12,14a,15-octahydro-3H-7,2-oct[3]enoazocino[1',2':1,5]pyrrolo[2,3-i]isoquinolin-7(1H,7aH)-ol	548.76080	C36H44N4O	FUCSLKWLLSEMDQ-MKYGIPPKSA-N	[H][C@]12C[C@]34CN5CCCC\\C=C/CC[C@](O)(C=C(c6nccc7c8ccccc8[nH]c67)[C@]3([H])CC5)[C@]4([H])N1CCCC\\C=C/2	InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26-,30-,34+,35-,36-/m0/s1				cas	104196-68-1;	;patent	US2012289533;	;pmid	18520099	8158160	20352293	20645244	10817722	17708655	23039372	20017491;	;formula	C36H44N4O;	;reaxys	4625288
chebi:99685				2-[(1R,3S,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		KFOACEMMMUKWEO-SSTRHAATSA-N	C24H28FN3O5	InChI=1S/C24H28FN3O5/c1-2-9-26-22(30)12-15-11-17-16-10-14(7-8-20(16)33-23(17)21(13-29)32-15)27-24(31)28-19-6-4-3-5-18(19)25/h3-8,10,15,17,21,23,29H,2,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t15-,17-,21+,23+/m0/s1	457.496	CCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4F				lincs	LSM-11064;	;formula	C24H28FN3O5
chebi:124571				4-fluoro-N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide		570.678	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	KBGZPWAPJDTCOK-CJYOKPGZSA-N	InChI=1S/C29H35FN4O5S/c1-20-16-34(21(2)19-35)29(36)15-23-14-25(32-40(37,38)26-7-4-24(30)5-8-26)6-9-27(23)39-28(20)18-33(3)17-22-10-12-31-13-11-22/h4-14,20-21,28,32,35H,15-19H2,1-3H3/t20-,21-,28+/m1/s1	C29H35FN4O5S		chebi:35358		lincs	LSM-36013;	;formula	C29H35FN4O5S
chebi:108293				N-(2,6-dimethylphenyl)-2-[(6-methoxy-2-methyl-4-quinolinyl)thio]acetamide		PZVMFLARDASJIX-UHFFFAOYSA-N	366.478	CC1=C(C(=CC=C1)C)NC(=O)CSC2=CC(=NC3=C2C=C(C=C3)OC)C	C21H22N2O2S	InChI=1S/C21H22N2O2S/c1-13-6-5-7-14(2)21(13)23-20(24)12-26-19-10-15(3)22-18-9-8-16(25-4)11-17(18)19/h5-11H,12H2,1-4H3,(H,23,24)				lincs	LSM-19670;	;formula	C21H22N2O2S
chebi:82022				Imazethapyr		InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)	XVOKUMIPKHGGTN-UHFFFAOYSA-N	C15H19N3O3	289.32970	CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(c1)C(O)=O		chebi:33859		cas	81335-77-5;	;kegg	C18865;	;formula	C15H19N3O3
chebi:31316				Bufetolol hydrochloride		Bufetolol hydrochloride	C18H29NO4.HCl				cas	35108-88-4;	;kegg	D01504;	;formula	C18H29NO4.HCl
chebi:36741		chebi:26100	chebi:44769	chebi:26099		phycoerythrobilin		C33H40N4O6	InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,14-15,19-20,26,34H,2,7,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-,29-15-/t19-,20-,26-/m1/s1	phycoerythrobilins	NKCBCVIFPXGHAV-WAVSMFBNSA-N	PHYCOERYTHROBILIN	18-vinyl-3-ethylidene-1,2,3,15,16,19,22,24-octahydro-2,7,13,17-tetramethyl-1,19-dioxo-(2R,3E,16R)-21H-biline-8,12-dipropanoic acid	phycoerythrobilin	3,31,18(1),18(2)-tetradehydro-2,3,15,16-tetrahydromesobiliverdin	[H]OC(=O)C([H])([H])C([H])([H])C1=C(C(=N\\C\\1=C(\\[H])c1n([H])c(c(c1C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])[H])C([H])([H])[C@@]1([H])N([H])C(=O)C(C([H])=C([H])[H])=C1C([H])([H])[H])/C([H])=C1\\N([H])C(=O)[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[H])C([H])([H])[H]	phycobiliviolin	588.69406				pdbechem	PEB;	;kegg	C05912;	;formula	C33H40N4O6	588.69406
chebi:116719				LSM-28172		CC1CN(CC(O1)C)C(=O)C2=CC3=C(N2CCCOC)N=C4C=CC=CN4C3=O	CKKZKAVZXSCDGM-UHFFFAOYSA-N	C21H26N4O4	398.456	InChI=1S/C21H26N4O4/c1-14-12-23(13-15(2)29-14)21(27)17-11-16-19(24(17)9-6-10-28-3)22-18-7-4-5-8-25(18)20(16)26/h4-5,7-8,11,14-15H,6,9-10,12-13H2,1-3H3				lincs	LSM-28172;	;formula	C21H26N4O4
chebi:133773				pimelate		pimelic acid anion	heptanedioic acid anion	heptanedioic acid anions	pimelic acid anions	pimelates		chebi:35693		formula	
chebi:129339				1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		InChI=1S/C23H30N4O4/c1-15-13-27(16(2)14-28)22(29)19-11-18(9-10-20(19)31-21(15)12-24-3)26-23(30)25-17-7-5-4-6-8-17/h4-11,15-16,21,24,28H,12-14H2,1-3H3,(H2,25,26,30)/t15-,16+,21-/m1/s1	C23H30N4O4	426.510	XZCLZSCKQUIJEK-VWKPWSFCSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CNC)[C@@H](C)CO				lincs	LSM-40890;	;formula	C23H30N4O4
chebi:104037				N-(9-fluorenylideneamino)-4-methylaniline		284.355	PNQGCUBIIRWOLO-UHFFFAOYSA-N	C20H16N2	CC1=CC=C(C=C1)NN=C2C3=CC=CC=C3C4=CC=CC=C42	InChI=1S/C20H16N2/c1-14-10-12-15(13-11-14)21-22-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-13,21H,1H3				lincs	LSM-15395;	;formula	C20H16N2
chebi:15677		chebi:18640	chebi:10962	chebi:298		(R)-(-)-allantoin		N-[(4R)-2,5-dioxoimidazolidin-4-yl]urea	POJWUDADGALRAB-PVQJCKRUSA-N	(R)-(-)-allantoin	NC(=O)N[C@@H]1NC(=O)NC1=O	C4H6N4O3	(R)(-)-Allantoin	InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m1/s1	(R)-Allantoin	158.11560		chebi:15676		kegg	C02348;	;metacyc	R--ALLANTOIN;	;formula	C4H6N4O3;	;reaxys	83512
chebi:69882				ajugalide C		C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CCC[C@]22CO2)[C@@]1(C)C[C@H](O)C1=CC(=O)OC1	{(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl acetate	450.52200	DSTKFVXVQRVYIH-VQSMGOMNSA-N	C24H34O8	InChI=1S/C24H34O8/c1-14-8-20(32-16(3)26)24(13-30-15(2)25)19(6-5-7-23(24)12-31-23)22(14,4)10-18(27)17-9-21(28)29-11-17/h9,14,18-20,27H,5-8,10-13H2,1-4H3/t14-,18+,19-,20+,22+,23+,24+/m1/s1		chebi:47622	chebi:133131	chebi:50523	chebi:49193		pmid	21682262;	;formula	C24H34O8;	;reaxys	6881260
chebi:32004		chebi:78944		pipamperone dihydrochloride		p-fluoro-gamma-(4-piperidino-4-carbamoylpiperidino)butyrophenone dihydrochloride	1'-[4-(4-fluorophenyl)-4-oxobutyl]-1,4'-bipiperidine-4'-carboxamide dihydrochloride	1'-(3-(p-fluorobenzoyl)propyl)-(1,4'-bipiperidine)-4'-carboxamide dihydrochloride	InChI=1S/C21H30FN3O2.2ClH/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25;;/h6-9H,1-5,10-16H2,(H2,23,27);2*1H	Piperonil	C21H32Cl2FN3O2	pipamperone hydrochloride	4'-carbamoyl-1'-[4-(4-fluorophenyl)-4-oxobutyl]-1,4'-bipiperidinium dichloride	Dipiperon	448.40200	BMXXSXQVMCXGJM-UHFFFAOYSA-N	Cl.Cl.NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N1CCCCC1	Propitan				cas	2448-68-2;	;kegg	D01482;	;reaxys	9174635;	;formula	C21H32Cl2FN3O2;	;pmid	354326	1020694	970185
chebi:62622				(5-hydroxyindol-3-yl)acetate		C10H8NO3	5-hydroxyindoleacetate(1-)	190.17540	InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)/p-1	5-hydroxy-3-indole acetic acid anion	DUUGKQCEGZLZNO-UHFFFAOYSA-M	(5-hydroxyindol-3-yl)acetate(1-)	(5-hydroxyindol-3-yl)acetate	Oc1ccc2[nH]cc(CC([O-])=O)c2c1	(5-hydroxy-1H-indol-3-yl)acetate		chebi:38468		reaxys	8630548;	;formula	C10H8NO3;	;metacyc	5-HYDROXYINDOLE_ACETATE
chebi:91720				3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-oxanyl]benzamide		InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)I)N(C)C(=O)C)I	789.097	C18H22I3N3O8	BAQCROVBDNBEEB-UBYUBLNFSA-N				lincs	LSM-1575;	;formula	C18H22I3N3O8
chebi:114732				2-(3,4-dimethoxyphenyl)-8-methoxy-4,4-dimethyl-5H-isothiazolo[5,4-c]quinoline-1-thione		InChI=1S/C21H22N2O3S2/c1-21(2)19-18(14-11-13(24-3)7-8-15(14)22-21)20(27)23(28-19)12-6-9-16(25-4)17(10-12)26-5/h6-11,22H,1-5H3	CC1(C2=C(C3=C(N1)C=CC(=C3)OC)C(=S)N(S2)C4=CC(=C(C=C4)OC)OC)C	ZNASCFNVWPEJQA-UHFFFAOYSA-N	C21H22N2O3S2	414.544		chebi:51681		lincs	LSM-26194;	;formula	C21H22N2O3S2
chebi:86278				1-undecanoyl-2-tridecanoyl-sn-glycero-3-phosphocholine		(2R)-2-(tridecanoyloxy)-3-(undecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	C32H64NO8P	InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-17-19-21-23-25-32(35)41-30(29-40-42(36,37)39-27-26-33(3,4)5)28-38-31(34)24-22-20-18-15-13-11-9-7-2/h30H,6-29H2,1-5H3/t30-/m1/s1	JSTOGINWIJTJIQ-SSEXGKCCSA-N	CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	621.82620		chebi:85564		formula	C32H64NO8P
chebi:47703				4-(4-chlorophenyl)-1-\{3-[2-(4-fluorophenyl)-1,3-dithiolan-2-yl]propyl\}piperidin-4-ol		4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITHIOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL	KVDKNVPAAQKHKD-UHFFFAOYSA-N	C23H27ClFNOS2	452.04972	InChI=1S/C23H27ClFNOS2/c24-20-6-2-18(3-7-20)22(27)11-14-26(15-12-22)13-1-10-23(28-16-17-29-23)19-4-8-21(25)9-5-19/h2-9,27H,1,10-17H2	4-(4-chlorophenyl)-1-{3-[2-(4-fluorophenyl)-1,3-dithiolan-2-yl]propyl}piperidin-4-ol	[H]OC1(c2c([H])c([H])c(Cl)c([H])c2[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])C2(SC([H])([H])C([H])([H])S2)c2c([H])c([H])c(F)c([H])c2[H])C([H])([H])C1([H])[H]				pdbechem	THK;	;formula	C23H27ClFNOS2
chebi:40009		chebi:4030		D-cycloserine		DYDCUQKUCUHJBH-UWTATZPHSA-N	orientomycin	InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1	(+)-4-amino-3-isoxazolidinone	DCS	C3H6N2O2	D-4-amino-3-isoxazolidinone	cicloserina	102.09190	cycloserinum	Ro-1-9213	D-Cycloserine	Seromycin	cyclo-D-serine	(+)-cycloserine	D-(+)-cycloserine	D-4-amino-3-isoxazolidone	(R)-4-AMINO-ISOXAZOLIDIN-3-ONE	PA 94	(4R)-4-aminoisoxazolidin-3-one	PA-94	[H][C@@]1(N)CONC1=O	alpha-Cycloserine	cycloserine		chebi:23503		wikipedia	Cycloserine;	;pdbechem	4AX;	;kegg	D00877;	;formula	C3H6N2O2;	;lipid_maps_instance	LMPK14000007;	;cas	68-41-7;	;patent	US2772280	US2840565;	;metacyc	CPD-2482;	;reaxys	80798;	;beilstein	80798;	;hmdb	HMDB14405;	;lincs	LSM-5932;	;drugbank	DB00260;	;pmid	22368237	23416058	23174090	22892161	22234379	23656850	23438729	18316423	22632472	23523746	18486041	23542909	12076471	18930757	17707326	5006234	23685206	4555420
chebi:71443				3-hydroxyisopentadecanoyl-CoA		3-hydroxy-13-methyltetradecanoyl-CoA	3-hydroxy-13-methyltetradecanoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-13-methyltetradecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CC(C)CCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C36H64N7O18P3S/c1-23(2)12-10-8-6-5-7-9-11-13-24(44)18-27(46)65-17-16-38-26(45)14-15-39-34(49)31(48)36(3,4)20-58-64(55,56)61-63(53,54)57-19-25-30(60-62(50,51)52)29(47)35(59-25)43-22-42-28-32(37)40-21-41-33(28)43/h21-25,29-31,35,44,47-48H,5-20H2,1-4H3,(H,38,45)(H,39,49)(H,53,54)(H,55,56)(H2,37,40,41)(H2,50,51,52)/t24?,25-,29-,30-,31+,35-/m1/s1	LWXQJJYOZWNPDR-ZJHONPRDSA-N	3-hydroxy-13-methylmyristoyl-coenzyme A	1007.91600	3-hydroxyisopentadecanoyl-coenzyme A	3-hydroxy-13-methylmyristoyl-CoA	C36H64N7O18P3S		chebi:33184	chebi:85348	chebi:20060	chebi:25271		formula	C36H64N7O18P3S
chebi:93600				2-(2,4-dichlorophenoxy)-N'-(2-pyrrolylidenemethyl)acetohydrazide		InChI=1S/C13H11Cl2N3O2/c14-9-3-4-12(11(15)6-9)20-8-13(19)18-17-7-10-2-1-5-16-10/h1-7,17H,8H2,(H,18,19)	PPAYOZHZMQROQT-UHFFFAOYSA-N	C13H11Cl2N3O2	312.152	C1=CC(=CNNC(=O)COC2=C(C=C(C=C2)Cl)Cl)N=C1		chebi:23697		lincs	LSM-4055;	;formula	C13H11Cl2N3O2
chebi:106308				N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)C3CCCCC3)[C@@H](C)CO	InChI=1S/C26H37N3O5/c1-18-15-29(19(2)17-30)26(32)22-13-20(9-8-12-33-4)14-27-24(22)34-23(18)16-28(3)25(31)21-10-6-5-7-11-21/h13-14,18-19,21,23,30H,5-7,10-12,15-17H2,1-4H3/t18-,19+,23-/m1/s1	471.590	C26H37N3O5	LMEKMJWGWXFVOU-SELNLUPBSA-N		chebi:35618		lincs	LSM-17668;	;formula	C26H37N3O5
chebi:86938				s perillaldehyde		(4S)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde	O=CC=1CC[C@@H](CC1)C(C)=C	150.104465068	(4S)-4-isopropenylcyclohexene-1-carbaldehyde	C10H14O	RUMOYJJNUMEFDD-SNVBAGLBSA-N	(4S)-4-isopropenyl-1-cyclohexenecarboxaldehyde	InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3/t10-/m1/s1				formula	C10H14O
chebi:17688		chebi:7562	chebi:14653	chebi:25536	chebi:44268		(S)-nicotine		3-(N-methylpyrollidino)pyridine	(S)-nicotine	Nicotine	(-)-nicotine	(S)-(-)-nicotine	(S)-3-(N-methylpyrrolidin-2-yl)pyridine	SNICXCGAKADSCV-JTQLQIEISA-N	162.23160	C10H14N2	L(-)-nicotine	(S)-Nicotine	CN1CCC[C@H]1c1cccnc1	(S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE	InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1	3-(2-(N-methylpyrrolidinyl))pyridine	(S)-3-(1-methylpyrrolidin-2-yl)pyridine	3-[(2S)-1-methylpyrrolidin-2-yl]pyridine		chebi:18723		wikipedia	Nicotine;	;lincs	LSM-2093;	;kegg	C00745	D03365;	;formula	C10H14N2;	;beilstein	82109	3604351;	;metacyc	NICOTINE;	;knapsack	C00002057;	;pmid	16333621	22129149	18805442	11768184	22530136	19954906	17560039	21636612	15502843	22218403	21822688	15826609	11322615	19448649	11209966	19100331	22331007	17525204	15963341	18685152	15276225	11821649	15960296	19850423	15527885	15707677	17292347	15027713	16496293	21521420	17683794	17206646	18380035	16370520	18383130	12971663	18922921	15902919	14674846	11406005	16212709	12769614	11719700	21945235	15019421	17023324	15894687	18683238	19100291	14761239	12692774	11851194	17504235	19465085	21947355	15380834	16059663	15734728	19287496	14975706	18490768	13590907	19389046	22030716	22529223	22377934	22459798	17498763	22265518	12575980	15251917	17350101;	;cas	54-11-5;	;pdbechem	NCT;	;hmdb	HMDB01934;	;drugbank	DB00184;	;reaxys	82109
chebi:28243		chebi:25625	chebi:7721		octacosan-1-ol		CNNRPFQICPFDPO-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCCCCO	Octacosan-1-ol	n-octacosanol	1-Octacosanol	octacosyl alcohol	InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3	C28H58O	octacosan-1-ol	410.75950	montanyl alcohol	Octacosanol		chebi:77396	chebi:78144		beilstein	1786879;	;kegg	C08387;	;formula	C28H58O;	;lipid_maps_instance	LMFA05000003;	;cas	557-61-9;	;pmid	18513715	16745315;	;knapsack	C00001263
chebi:30265				2-\{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino\}-2-methylbutanenitrile		CCNc1nc(Cl)nc(NC(C)(CC)C#N)n1	C10H15ClN6	254.71924	2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile	IUCVBFHDSFSEIK-UHFFFAOYSA-N	InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)		chebi:38176		beilstein	617495;	;formula	C10H15ClN6
chebi:120435				1-(3,4-dimethyl-2-thiazolylidene)-3-phenylthiourea		C12H13N3S2	263.384	CC1=CSC(=NC(=S)NC2=CC=CC=C2)N1C	InChI=1S/C12H13N3S2/c1-9-8-17-12(15(9)2)14-11(16)13-10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)	KOKFXPFIJLSBNY-UHFFFAOYSA-N				lincs	LSM-31878;	;formula	C12H13N3S2
chebi:84027				9,10-DiHOME(1-)		9,10-dihydroxy-(12Z)-octadecenoate	CCCCC\\C=C/CC(O)C(O)CCCCCCCC([O-])=O	C18H33O4	(12Z)-9,10-dihydroxyoctadecenoate	313.45280	InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/p-1/b10-7-	XEBKSQSGNGRGDW-YFHOEESVSA-M	(12Z)-9,10-dihydroxyoctadec-12-enoate		chebi:131870	chebi:57560		formula	C18H33O4
chebi:132465				2-methylhop-21-ene		424.407	C31H52	DCWVPPVTQYJCHM-OYGKYCMRSA-N	InChI=1S/C31H52/c1-20(2)22-12-15-28(6)23(22)13-16-30(8)25(28)10-11-26-29(7)19-21(3)18-27(4,5)24(29)14-17-31(26,30)9/h21,23-26H,10-19H2,1-9H3/t21-,23?,24?,25?,26?,28+,29+,30-,31-/m1/s1	C1[C@]2(C(C(C[C@H]1C)(C)C)CC[C@@]3(C2CCC4[C@]3(CCC5[C@@]4(CCC5=C(C)C)C)C)C)C				pmid	24888970;	;formula	C31H52
chebi:128545				[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(3-pyridinylmethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-(3-pyridinyl)methanone		C28H29N5O3	InChI=1S/C28H29N5O3/c1-31-23-11-21(36-2)7-8-22(23)25-26(31)24(15-34)32(14-19-5-3-9-29-12-19)16-28(25)17-33(18-28)27(35)20-6-4-10-30-13-20/h3-13,24,34H,14-18H2,1-2H3/t24-/m1/s1	FXFGNFJWRDZQPC-XMMPIXPASA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)C5=CN=CC=C5)CC6=CN=CC=C6)CO	483.563				lincs	LSM-40099;	;formula	C28H29N5O3
chebi:64201				carmoxirole(1+)		AFSOIHMEOKEZJF-UHFFFAOYSA-O	C24H27N2O2	1-[4-(5-carboxy-1H-indol-3-yl)butyl]-4-phenyl-1,2,3,6-tetrahydropyridinium	InChI=1S/C24H26N2O2/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28)/p+1	375.48340	OC(=O)c1ccc2[nH]cc(CCCC[NH+]3CCC(=CC3)c3ccccc3)c2c1	carmoxirole cation				formula	C24H27N2O2
chebi:115606				2-[(2-oxo-3-indolyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide		C25H23N3O2S	InChI=1S/C25H23N3O2S/c29-23(26-15-14-16-8-2-1-3-9-16)21-18-11-5-7-13-20(18)31-25(21)28-22-17-10-4-6-12-19(17)27-24(22)30/h1-4,6,8-10,12H,5,7,11,13-15H2,(H,26,29)(H,27,28,30)	C1CCC2=C(C1)C(=C(S2)NC3=C4C=CC=CC4=NC3=O)C(=O)NCCC5=CC=CC=C5	WKVSORVFMULQOF-UHFFFAOYSA-N	429.536				lincs	LSM-27063;	;formula	C25H23N3O2S
chebi:39606				N-\{3-[4-(3-aminopropyl)piperazin-1-yl]propyl\}-3-nitro-5-(beta-D-galactopyranosyl)benzamide		N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-(beta-D-galactopyranosyloxy)-5-nitrobenzamide	527.56818	UEIGEWJJVQHIAX-DLBZZEGUSA-N	C23H37N5O9	InChI=1S/C23H37N5O9/c24-3-1-5-26-7-9-27(10-8-26)6-2-4-25-22(33)15-11-16(28(34)35)13-17(12-15)36-23-21(32)20(31)19(30)18(14-29)37-23/h11-13,18-21,23,29-32H,1-10,14,24H2,(H,25,33)/t18-,19+,20+,21-,23-/m1/s1	N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-NITRO-5-(GALACTOPYRANOSYL)-BETA-BENZAMIDE	[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(Oc2c([H])c(c([H])c(c2[H])[N+]([O-])=O)C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])N(C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]		chebi:46943		pdbechem	15B;	;formula	C23H37N5O9
chebi:39001				hexamethylbenzene		hexamethylbenzene	Cc1c(C)c(C)c(C)c(C)c1C	162.27132	mellitene	C12H18	Hexamethylbenzol	1,2,3,4,5,6-hexamethylbenzene	InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3	YUWFEBAXEOLKSG-UHFFFAOYSA-N				wikipedia	Hexamethylbenzene;	;beilstein	1905834;	;formula	C12H18;	;gmelin	3546;	;cas	87-85-4;	;reaxys	1905834;	;pmid	23199339
chebi:117414				N-[(1R,3S,4aR,9aS)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	LBWAYGFZRYCTOK-NNMBSPQGSA-N	InChI=1S/C27H30N2O7/c30-13-24-27-20(19-9-17(4-6-21(19)36-27)29-26(32)8-15-1-2-15)10-18(35-24)11-25(31)28-12-16-3-5-22-23(7-16)34-14-33-22/h3-7,9,15,18,20,24,27,30H,1-2,8,10-14H2,(H,28,31)(H,29,32)/t18-,20+,24+,27-/m0/s1	494.537	C27H30N2O7				lincs	LSM-28863;	;formula	C27H30N2O7
chebi:33960				mu4-sulfido-quadro-tetracopper(4+)		Cu4S	CPHKAYZDTANJRW-UHFFFAOYSA-N	mu4-sulfido-quadro-tetracopper(4Cu--Cu)(4+)	286.25000	[Cu+]12[Cu+]3[Cu+]4[Cu+]1S234	[Cu4(mu4-S)](4+)	[Cu4S](4+)	InChI=1S/4Cu.S/q4*+1;		chebi:33730		formula	Cu4S
chebi:71690				staphyloxanthin		beta-D-glucopyranosyl 1-O-(4,4'-diaponeurosporen-4-oate)-6-O-(12-methyltetradecanoate)	PDOUICUKTQRPHO-MENSNCDRSA-N	1-O-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoyl]-6-O-(12-methyltetradecanoyl)-beta-D-glucopyranose	C51H78O8	8'-apo-psi,psi-carotenoic acid, 6-O-(12-methyl-1-oxotetradecyl)-alpha-D-glucopyranosyl ester	CCC(C)CCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]1O	819.16020	InChI=1S/C51H78O8/c1-10-39(4)26-17-15-13-11-12-14-16-18-36-46(52)57-37-45-47(53)48(54)49(55)51(58-45)59-50(56)44(9)35-24-34-43(8)33-23-31-41(6)28-20-19-27-40(5)30-22-32-42(7)29-21-25-38(2)3/h19-20,22-25,27-28,30-35,39,45,47-49,51,53-55H,10-18,21,26,29,36-37H2,1-9H3/b20-19+,30-22+,31-23+,34-24+,40-27+,41-28+,42-32+,43-33+,44-35+/t39?,45-,47-,48+,49-,51+/m1/s1		chebi:35748		wikipedia	Staphyloxanthin;	;kegg	C16148;	;formula	C51H78O8;	;cas	71869-01-7;	;reaxys	22781667;	;pmid	16009720	18276850	19456099	22965624	22223336	16861688	22535955	7275936	16020541;	;metacyc	CPD-9916
chebi:92541				N-[2-(3,4-diethoxyphenyl)ethyl]-2-pyridinecarboxamide		InChI=1S/C18H22N2O3/c1-3-22-16-9-8-14(13-17(16)23-4-2)10-12-20-18(21)15-7-5-6-11-19-15/h5-9,11,13H,3-4,10,12H2,1-2H3,(H,20,21)	JHGAYVKRIHHAFZ-UHFFFAOYSA-N	CCOC1=C(C=C(C=C1)CCNC(=O)C2=CC=CC=N2)OCC	314.380	C18H22N2O3		chebi:25529		lincs	LSM-2676;	;formula	C18H22N2O3
chebi:120686				2-(1H-benzimidazol-2-yl)-3-[2,4-bis(4-morpholinyl)-5-nitrophenyl]-2-propenenitrile		460.486	C1COCCN1C2=CC(=C(C=C2C=C(C#N)C3=NC4=CC=CC=C4N3)[N+](=O)[O-])N5CCOCC5	InChI=1S/C24H24N6O4/c25-16-18(24-26-19-3-1-2-4-20(19)27-24)13-17-14-23(30(31)32)22(29-7-11-34-12-8-29)15-21(17)28-5-9-33-10-6-28/h1-4,13-15H,5-12H2,(H,26,27)	FENLBYHKIDETIU-UHFFFAOYSA-N	C24H24N6O4				lincs	LSM-32128;	;formula	C24H24N6O4
chebi:110062				1-[[(2S,3S)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	548.555	C27H31F3N4O5	InChI=1S/C27H31F3N4O5/c1-16-13-34(17(2)15-35)25(37)22-11-19(6-5-18(3)36)12-31-24(22)39-23(16)14-33(4)26(38)32-21-9-7-20(8-10-21)27(28,29)30/h7-12,16-18,23,35-36H,13-15H2,1-4H3,(H,32,38)/t16-,17+,18+,23+/m0/s1	JSXDBGGCWARADO-PMECCGAFSA-N				lincs	LSM-21489;	;formula	C27H31F3N4O5
chebi:59255				(R)-betaxolol hydrochloride		[Cl-].CC(C)[NH2+]C[C@@H](O)COc1ccc(CCOCC2CC2)cc1	(2R)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol hydrochloride	(2R)-3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxy-N-(propan-2-yl)propan-1-aminium chloride	C18H30ClNO3	InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H/t17-;/m1./s1	CHDPSNLJFOQTRK-UNTBIKODSA-N	(R)-betaxolol HCl	343.88900		chebi:643228		drugbank	DB00195;	;formula	C18H30ClNO3
chebi:68667				(E)-2-epi-beta-caryophyllene		204.35110	[H][C@@]12CC(C)(C)[C@]1([H])CC\\C(C)=C\\CCC2=C	NPNUFJAVOOONJE-QWAJQTJBSA-N	C15H24	(1R,4E,9R)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene	InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m0/s1	(E)-2-epi-beta-caryophyllene				pmid	22908266;	;metacyc	CPD-14799;	;formula	C15H24;	;reaxys	2501578
chebi:47771		chebi:22855	chebi:35069		beta-tocopherol		CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1	5,8-dimethyltocol	416.67952	WGVKWNUPNGFDFJ-DQCZWYHMSA-N	(2R)-3,4-dihydro-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol	InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1	beta-tocopherol	beta-Tocopherol	(2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol	C28H48O2				wikipedia	Beta-Tocopherol;	;cas	148-03-8	16698-35-4;	;kegg	C14152;	;hmdb	HMDB06335;	;formula	416.67952	C28H48O2;	;beilstein	93070;	;reaxys	93070;	;knapsack	C00007364;	;pmid	23997325	22168240
chebi:92123				1-[4-[3-(dimethylamino)phenyl]-2-pyrimidinyl]-4-piperidinecarboxamide		CN(C)C1=CC=CC(=C1)C2=NC(=NC=C2)N3CCC(CC3)C(=O)N	C18H23N5O	GJYPMTHSXAOZHG-UHFFFAOYSA-N	325.409	InChI=1S/C18H23N5O/c1-22(2)15-5-3-4-14(12-15)16-6-9-20-18(21-16)23-10-7-13(8-11-23)17(19)24/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H2,19,24)				lincs	LSM-2126;	;formula	C18H23N5O
chebi:119355				LSM-30804		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	QLSXNEUKVNJNBQ-IHMCZWCLSA-N	516.629	InChI=1S/C31H36N2O5/c1-21-16-33(22(2)19-34)30(35)28-11-7-6-10-27(28)26-9-5-4-8-25(26)20-38-29(21)18-32(3)17-23-12-14-24(15-13-23)31(36)37/h4-15,21-22,29,34H,16-20H2,1-3H3,(H,36,37)/t21-,22-,29+/m0/s1	C31H36N2O5		chebi:22723		lincs	LSM-30804;	;formula	C31H36N2O5
chebi:103420				N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C	C30H45N3O7S	IVNRRFOIDKKMKL-NXRFZHLESA-N	InChI=1S/C30H45N3O7S/c1-21-18-33(22(2)20-34)30(35)27-17-24(31-41(36,37)26-13-11-25(38-6)12-14-26)10-15-28(27)40-23(3)9-7-8-16-39-29(21)19-32(4)5/h10-15,17,21-23,29,31,34H,7-9,16,18-20H2,1-6H3/t21-,22+,23+,29+/m1/s1	591.761		chebi:24995		lincs	LSM-14764;	;formula	C30H45N3O7S
chebi:114985				2-[[6,6-dimethyl-2-(propan-2-ylthio)-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-4-yl]thio]-N-(2-furanylmethyl)acetamide		InChI=1S/C21H25N3O3S3/c1-12(2)29-20-23-18(28-11-16(25)22-9-13-6-5-7-26-13)17-14-8-21(3,4)27-10-15(14)30-19(17)24-20/h5-7,12H,8-11H2,1-4H3,(H,22,25)	463.641	XRTAWJHHBGVNEE-UHFFFAOYSA-N	C21H25N3O3S3	CC(C)SC1=NC2=C(C3=C(S2)COC(C3)(C)C)C(=N1)SCC(=O)NCC4=CC=CO4				lincs	LSM-26447;	;formula	C21H25N3O3S3
chebi:50453				desferrioxamine		desferrioxamines		chebi:24650		formula	
chebi:90786				2-methyl-1-oxo-4-[(2E,6E)-farnesyl]-3,4-dihydroquinoline-3,4-diol		4-farnesyl-2-methyl-1-oxo-3,4-dihydroquinoline-3,4-diol	C25H35NO3	InChI=1S/C25H35NO3/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-25(28)22-14-6-7-15-23(22)26(29)21(5)24(25)27/h6-7,10,12,14-16,24,27-28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+	QONKLYKAMCVBLM-YEFHWUCQSA-N	397.551	3,4-dihydroxy-2-methyl-1-oxo-4-[(2E,6E)-farnesyl]-3,4-dihydroquinoline 1-oxide	3,4-dihydroxy-2-methyl-4-farnesyl-3H-quinolin-1-ium-1-olate	2-methyl-1-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3,4-dihydro-1lambda(5)-quinoline-3,4-diol	C1=CC2=C(C=C1)[N+](=C(C(C2(C/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)O)O)C)[O-]		chebi:35681	chebi:26878		metacyc	CPD-18736;	;formula	C25H35NO3;	;pmid	22907798
chebi:62204				S-alkyl-CoA		alkyl-CoA	alkyl-coenzyme A	766.52600	coenzyme A thioether	CoA thioether	C21H35N7O16P3SR	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS[*]	S-alkyl-coenzyme A		chebi:22327		formula	C21H35N7O16P3SR
chebi:92207				2-[4-[4-(4-carbamimidoylphenyl)-1-piperazinyl]-1-piperidinyl]acetic acid		QGEGSJUSWLLZLH-UHFFFAOYSA-N	C18H27N5O2	345.440	InChI=1S/C18H27N5O2/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25/h1-4,16H,5-13H2,(H3,19,20)(H,24,25)	C1CN(CCC1N2CCN(CC2)C3=CC=C(C=C3)C(=N)N)CC(=O)O				lincs	LSM-2248;	;formula	C18H27N5O2
chebi:72806				1-acyl-2-[(Z)-alk-1-enyl]-sn-glycero-3-phosphocholine		1-acyl,2-(1Z-alkenyl)-glycerophosphocholine	C11H20NO7PR2	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)O\\C=C/[*]		chebi:76170	chebi:68489		formula	C11H20NO7PR2
chebi:88245				prenyl phosphate		prenol phosphate	C5H11O4P	dimethylallyl phosphate	166.112	InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H2,6,7,8)	3,3-dimethylallyl phosphate	3-methylbut-2-en-1-yl dihydrogen phosphate	OP(=O)(O)OCC=C(C)C	MQCJHQBRIPSIKA-UHFFFAOYSA-N		chebi:26250		reaxys	1841359;	;formula	C5H11O4P
chebi:60207				D-glycero-alpha-D-manno-heptose 1,7-bisphosphate(4-)		[H][C@@]1(O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O	LMTGTTLGDUACSJ-ZUHYCWGWSA-J	366.10990	(5R)-5-[(1R)-1-hydroxy-2-(phosphonatooxy)ethyl]-1-O-phosphonato-alpha-D-lyxopyranose	InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7-/m1/s1	C7H12O13P2	D-glycero-alpha-D-manno-heptose 1,7-bisphosphate		chebi:59957		formula	C7H12O13P2
chebi:50701				6-methylthiohexanaldoxime		6-methylthiohexanaldoxime	OKKDZUZMZMLOGY-UHFFFAOYSA-N	[H]C(CCCCCSC)=NO	161.26614	C7H15NOS	InChI=1S/C7H15NOS/c1-10-7-5-3-2-4-6-8-9/h6,9H,2-5,7H2,1H3	6-(methylsulfanyl)hexanal oxime		chebi:82744		kegg	C17246;	;formula	C7H15NOS
chebi:18296		chebi:13991	chebi:3675	chebi:23223		chondroitin 6'-sulfate		chondroitin 6'-sulfate	Chondroitin 6-sulfate	Chondroitin 6'-sulfate	Chondroitin sulfate C	H2O(C14H21NO14S)n	chondroitin 6-(hydrogen sulfate)		chebi:37397		pmid	7538297	8686873;	;kegg	C00635;	;formula	H2O(C14H21NO14S)n;	;cas	25322-46-7;	;metacyc	Chondroitin-Sulfate-C;	;reaxys	11312765	9896922
chebi:31283				bevonium methyl sulfate		Bevonium methylsulfate	C22H28NO3.CH3O4S		chebi:37938		cas	5205-82-3;	;kegg	D01532;	;formula	C22H28NO3.CH3O4S
chebi:102747				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		388.458	COC1=CC=CC(=C1)CNC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3CCC3	QDYPPDFKKOAHDR-GBESFXJTSA-N	InChI=1S/C21H28N2O5/c1-27-16-7-2-4-14(10-16)12-22-20(25)11-17-8-9-18(19(13-24)28-17)23-21(26)15-5-3-6-15/h2,4,7-10,15,17-19,24H,3,5-6,11-13H2,1H3,(H,22,25)(H,23,26)/t17-,18-,19+/m0/s1	C21H28N2O5		chebi:51683		lincs	LSM-14093;	;formula	C21H28N2O5
chebi:69532				1,6-dihydroxy-2-methyl-9,10-anthraquinone		Cc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1O	1,6-dihydroxy-2-methylanthracene-9,10-dione	BSKQISPKMLYNTK-UHFFFAOYSA-N	Soranjidiol	254.23750	InChI=1S/C15H10O4/c1-7-2-4-10-12(13(7)17)15(19)9-5-3-8(16)6-11(9)14(10)18/h2-6,16-17H,1H3	C15H10O4		chebi:37484		cas	518-73-0;	;pmid	18513778	21665453	20965744	21973054	21214480	15629252	13678245;	;formula	C15H10O4;	;reaxys	2382285
chebi:48334				5-(2-methoxyethyl)isolongifol-5-ene		InChI=1S/C18H30O/c1-16(2)9-6-13(8-11-19-5)15-17(3,4)14-7-10-18(15,16)12-14/h14H,6-12H2,1-5H3/t14-,18-/m0/s1	262.43020	COCCC1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1	MNCVNIHMEDMSII-KSSFIOAISA-N	(1R,8S)-5-(2-methoxyethyl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene	5-(1-methoxyeth-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene	C18H30O				patent	WO2007030963;	;formula	C18H30O
chebi:16994		chebi:580	chebi:11199	chebi:18974		1-(beta-D-galactosyl)-2-(2-hydroxyacyl)sphingosine		1-(beta-D-galactosyl)-2-(2-hydroxyacyl)sphingosines	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*]	518.66060	1-(beta-D-galactosyl)-2-N-(2-hydroxyacyl)sphingosines	a 1-(beta-D-galactosyl)-2-(2-hydroxyacyl)sphingosine	1-(beta-D-galactosyl)-2-N-(2-hydroxyacyl)sphingosine	1-(beta-D-Galactosyl)-2-(2-hydroxyacyl)sphingosine	C26H48NO9R		chebi:18390		kegg	C04708;	;metacyc	1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS;	;formula	C26H48NO9R
chebi:108227				4-methoxy-1,3-dimethyl-6-thiophen-2-yl-8-cyclohepta[c]furanone		CC1=C2C(=CC(=CC(=O)C2=C(O1)C)C3=CC=CS3)OC	InChI=1S/C16H14O3S/c1-9-15-12(17)7-11(14-5-4-6-20-14)8-13(18-3)16(15)10(2)19-9/h4-8H,1-3H3	286.347	C16H14O3S	QDMVZWDWJDRLQK-UHFFFAOYSA-N				lincs	LSM-19604;	;formula	C16H14O3S
chebi:59707				(S)-cycrimine		(1S)-alpha-cyclopentyl-alpha-phenyl-1-piperidinepropanol	287.43970	C19H29NO	(1S)-1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol	O[C@@](CCN1CCCCC1)(C1CCCC1)c1ccccc1	(1S)-cycrimine	InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/t19-/m1/s1	SWRUZBWLEWHWRI-LJQANCHMSA-N		chebi:59692		formula	C19H29NO
chebi:125173				(3R,3'R,4'S,6'R,8'S,8'aS)-5-(4-hydroxybut-1-ynyl)-6'-[2-(2-hydroxyethoxy)phenyl]-8'-[oxo-[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione		804.890	C47H44N6O7	DEKIJPKQVLBTGQ-AEWJWUJOSA-N	InChI=1S/C47H44N6O7/c54-27-10-9-12-31-19-20-36-35(30-31)47(45(58)50-36)38(43(56)51-23-25-52(26-24-51)46-48-21-11-22-49-46)40-44(57)60-41(33-15-5-2-6-16-33)39(32-13-3-1-4-14-32)53(40)42(47)34-17-7-8-18-37(34)59-29-28-55/h1-8,11,13-22,30,38-42,54-55H,10,23-29H2,(H,50,58)/t38-,39-,40-,41+,42+,47-/m0/s1	C1CN(CCN1C2=NC=CC=N2)C(=O)[C@@H]3[C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]([C@]35C6=C(C=CC(=C6)C#CCCO)NC5=O)C7=CC=CC=C7OCCO)C8=CC=CC=C8)C9=CC=CC=C9				lincs	LSM-36639;	;formula	C47H44N6O7
chebi:84839				1,2-di-[(9Z)-octadecenoyl]-sn-glycero-3-phosphoethanolamine		GPEtn(18:1/18:1)	MWRBNPKJOOWZPW-NYVOMTAGSA-N	744.03370	C41H78NO8P	GPEtn(18:1n9/18:1n9)	InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1	Phophatidylethanolamine(18:1w9/18:1w9)	PE(18:1(9Z)/18:1(9Z))	(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate	Phophatidylethanolamine(18:1n9/18:1n9)	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\\C=C/CCCCCCCC	GPEtn(18:1w9/18:1w9)	PE(18:1/18:1)		chebi:64674		hmdb	HMDB09059;	;formula	C41H78NO8P;	;lipid_maps_instance	LMGP02010052
chebi:75829				5'-CTGCAGAATTCTGGTACCA-3'		d(C-T-G-C-A-G-A-A-T-T-C-T-G-G-T-A-C-C-A)	BQIIVUMGIAZUPO-YFJDSVODSA-N	Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O	InChI=1S/C185H234N70O112P18/c1-73-35-242(181(272)232-163(73)258)127-22-84(103(337-127)46-314-369(279,280)350-79-17-122(331-97(79)40-256)237-11-6-116(186)219-176(237)267)357-376(293,294)327-55-112-93(31-136(346-112)252-69-215-145-159(252)224-172(196)228-168(145)263)364-379(299,300)318-45-102-83(21-126(336-102)241-15-10-120(190)223-180(241)271)354-372(285,286)323-51-108-91(29-134(342-108)250-67-213-143-152(194)203-62-208-157(143)250)363-383(307,308)329-57-114-96(34-139(348-114)255-72-218-148-162(255)227-175(199)231-171(148)266)366-384(309,310)326-54-111-92(30-135(345-111)251-68-214-144-153(195)204-63-209-158(144)251)362-382(305,306)325-53-110-90(28-133(344-110)249-66-212-142-151(193)202-61-207-156(142)249)361-380(301,302)321-49-106-86(24-129(340-106)244-37-75(3)165(260)234-183(244)274)356-374(289,290)320-48-105-85(23-128(339-105)243-36-74(2)164(259)233-182(243)273)355-373(287,288)316-43-100-82(20-125(334-100)240-14-9-119(189)222-179(240)270)353-371(283,284)319-47-104-87(25-130(338-104)245-38-76(4)166(261)235-184(245)275)359-377(295,296)328-56-113-95(33-138(347-113)254-71-217-147-161(254)226-174(198)230-170(147)265)367-385(311,312)330-58-115-94(32-137(349-115)253-70-216-146-160(253)225-173(197)229-169(146)264)365-381(303,304)322-50-107-88(26-131(341-107)246-39-77(5)167(262)236-185(246)276)358-375(291,292)324-52-109-89(27-132(343-109)248-65-211-141-150(192)201-60-206-155(141)248)360-378(297,298)317-44-101-81(19-124(335-101)239-13-8-118(188)221-178(239)269)352-370(281,282)315-42-99-80(18-123(333-99)238-12-7-117(187)220-177(238)268)351-368(277,278)313-41-98-78(257)16-121(332-98)247-64-210-140-149(191)200-59-205-154(140)247/h6-15,35-39,59-72,78-115,121-139,256-257H,16-34,40-58H2,1-5H3,(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,301,302)(H,303,304)(H,305,306)(H,307,308)(H,309,310)(H,311,312)(H2,186,219,267)(H2,187,220,268)(H2,188,221,269)(H2,189,222,270)(H2,190,223,271)(H2,191,200,205)(H2,192,201,206)(H2,193,202,207)(H2,194,203,208)(H2,195,204,209)(H,232,258,272)(H,233,259,273)(H,234,260,274)(H,235,261,275)(H,236,262,276)(H3,196,224,228,263)(H3,197,225,229,264)(H3,198,226,230,265)(H3,199,227,231,266)/t78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+/m0/s1	dsPRK	C185H234N70O112P18	5'-CpTpGpCpApGpApApTpTpCpTpGpGpTpApCpCpA-3'	5787.76700	d(CTGCAGAATTCTGGTACCA)	5'-d[CTGCAGAATTCTGGTACCA]-3'				pmid	15557264;	;formula	C185H234N70O112P18
chebi:8340				Portulacaxanthin I		GVARXLMKUDMZFN-MIMYLULJSA-N	O[C@@H]1C[C@@H](C([O-])=O)\\[N+](C1)=C/C=C1C[C@H](NC(=C\\1)C(O)=O)C(O)=O	324.287	InChI=1S/C14H16N2O7/c17-8-5-11(14(22)23)16(6-8)2-1-7-3-9(12(18)19)15-10(4-7)13(20)21/h1-3,8,10-11,17H,4-6H2,(H3,18,19,20,21,22,23)/t8-,10+,11+/m1/s1	C14H16N2O7	Portulacaxanthin I		chebi:83925		cas	11042-69-6;	;kegg	C08564;	;knapsack	C00001603;	;formula	C14H16N2O7
chebi:109739				3-acetyl-6-bromo-2-methyl-4-quinolinecarboxylic acid		NYMTZNXTKIERCU-UHFFFAOYSA-N	308.127	InChI=1S/C13H10BrNO3/c1-6-11(7(2)16)12(13(17)18)9-5-8(14)3-4-10(9)15-6/h3-5H,1-2H3,(H,17,18)	CC1=C(C(=C2C=C(C=CC2=N1)Br)C(=O)O)C(=O)C	C13H10BrNO3				lincs	LSM-21167;	;formula	C13H10BrNO3
chebi:58966				4,8,12-trimethyltridecanoic acid		4,8,12-tri-Me 13:0	4,8,12-TMTD	256.42410	trimethyldecanoic acid	4,8,12-trimethyltridecanoic acid	InChI=1S/C16H32O2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16(17)18/h13-15H,5-12H2,1-4H3,(H,17,18)	4,8,12-trimethyldecylic acid	4,8,12-tri-Me C13:0	C16H32O2	FUYCAQNCWDAOLQ-UHFFFAOYSA-N	CC(C)CCCC(C)CCCC(C)CCC(O)=O		chebi:15904	chebi:62499		cas	10339-73-8;	;reaxys	1724978;	;pmid	5656833;	;formula	C16H32O2;	;lipid_maps_instance	LMFA01020249
chebi:108217				4-methyl-N-[3-[1-(phenylmethyl)-4-piperidinyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]benzenesulfonamide		427.565	VIDKBODSYYBQMG-UHFFFAOYSA-N	CC1=CC=C(C=C1)S(=O)(=O)NC2=NCN(CN2)C3CCN(CC3)CC4=CC=CC=C4	C22H29N5O2S	InChI=1S/C22H29N5O2S/c1-18-7-9-21(10-8-18)30(28,29)25-22-23-16-27(17-24-22)20-11-13-26(14-12-20)15-19-5-3-2-4-6-19/h2-10,20H,11-17H2,1H3,(H2,23,24,25)				lincs	LSM-19594;	;formula	C22H29N5O2S
chebi:88717				3-hydroxybenzoic acid-3-O-sulphate		C1(C(O)=O)=CC(=CC=C1)OS(=O)(=O)O	C7H6O6S	MZYPOJMKJHCOQG-UHFFFAOYSA-N	3-sulfooxybenzoic acid	218.185	InChI=1S/C7H6O6S/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)	3-(sulfooxy)benzoic acid		chebi:22723		hmdb	HMDB59968;	;pmid	22827565;	;formula	C7H6O6S
chebi:65806				dorsilurin I		InChI=1S/C30H34O7/c1-15(2)7-10-19-24(33)23-25(34)26(35)27(36-29(23)20-11-12-30(5,6)37-28(19)20)18-9-8-17(22(32)14-18)13-21(31)16(3)4/h7-9,14,21,31-33,35H,3,10-13H2,1-2,4-6H3/t21-/m0/s1	506.58680	3,5-dihydroxy-2-{3-hydroxy-4-[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]phenyl}-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-9,10-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one	LGOMXMSCNFANHV-NRFANRHFSA-N	CC(C)=CCc1c(O)c2c(oc(-c3ccc(C[C@H](O)C(C)=C)c(O)c3)c(O)c2=O)c2CCC(C)(C)Oc12	C30H34O7	7,8-(2,2-dimethyldihydropyrano)-5,3'-dihydroxy-6-prenyl-4'-(2S-hydroxy-3-methylbut-3-enyl)flavonol		chebi:28802	chebi:74632		pmid	19061390;	;formula	C30H34O7;	;reaxys	19384766
chebi:70809				pentalenolactone F		[H][C@@]12CC(C)(C)C[C@]11[C@@]([H])(COC(=O)[C@]11CO1)C(=C2)C(O)=O	C15H18O5	InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1	(2R,4a'R,7a'S,9a'R)-6',6'-dimethyl-3'-oxo-1',5',6',7',7a',9a'-hexahydrospiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic acid	UUDKOVSZNMZKND-BDAURDKOSA-N	278.30040		chebi:133131	chebi:79020	chebi:37667		pmid	21250661	6833133	16681390	6469872	21284395;	;metacyc	CPD-13622;	;formula	C15H18O5;	;reaxys	5382725
chebi:116994				LSM-28442		DKICPXIIQIXYFL-UHFFFAOYSA-N	C15H16FNO4	InChI=1S/C15H16FNO4/c1-9(18)12-13(10-3-5-11(16)6-4-10)17(7-8-21-2)15(20)14(12)19/h3-6,12-13H,7-8H2,1-2H3	293.291	CC(=O)C1C(N(C(=O)C1=O)CCOC)C2=CC=C(C=C2)F				lincs	LSM-28442;	;formula	C15H16FNO4
chebi:3024				benzenamine sulfate(1-)		Benzenamine sulfate	172.18200	aniline sulfate anion	C6H6NO3S	BEHLMOQXOSLGHN-UHFFFAOYSA-M	InChI=1S/C6H7NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h1-5,7H,(H,8,9,10)/p-1	[O-]S(=O)(=O)Nc1ccccc1	benzenamine sulfate anion	aniline sulfate	phenylsulfamate	N-phenylsulfamate		chebi:61660		kegg	C06011;	;reaxys	3906211;	;formula	C6H6NO3S
chebi:15972		chebi:10507	chebi:14078	chebi:23539		dTDP-4-amino-4,6-dideoxy-D-galactose		C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1N	InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11+,12+,13-,15?/m1/s1	thymidine 5'-[3-(4-amino-4,6-dideoxy-D-galactopyranosyl) dihydrogen diphosphate]	C16H27N3O14P2	547.34492	UIVJXHWSIFBBCY-WDQPOOCWSA-N				formula	C16H27N3O14P2
chebi:120643				N-cyclohexyl-2,3-dihydroindole-1-carboxamide		OSIPNWACISSEHG-UHFFFAOYSA-N	InChI=1S/C15H20N2O/c18-15(16-13-7-2-1-3-8-13)17-11-10-12-6-4-5-9-14(12)17/h4-6,9,13H,1-3,7-8,10-11H2,(H,16,18)	C1CCC(CC1)NC(=O)N2CCC3=CC=CC=C32	244.333	C15H20N2O		chebi:46867		lincs	LSM-32085;	;formula	C15H20N2O
chebi:78952				ascr#17		CC(CCCCCC\\C=C\\C(O)=O)OC1OC(C)C(O)CC1O	330.41650	(2E,10R)-10-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]undec-2-enoic acid	NEVPBIQTDNVVMK-KUTOLYOMSA-N	C17H30O6	10R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-undecenoic acid	InChI=1S/C17H30O6/c1-12(9-7-5-3-4-6-8-10-16(20)21)22-17-15(19)11-14(18)13(2)23-17/h8,10,12-15,17-19H,3-7,9,11H2,1-2H3,(H,20,21)/b10-8+/t12-,13+,14-,15-,17-/m1/s1		chebi:79020		smid	ascr%2317%0D;	;cas	1186217-53-7;	;pmid	22239548;	;formula	C17H30O6;	;reaxys	22233405
chebi:60500				[4)-alpha-D-Galp-(1->3)-beta-D-Galf-(1->]n		340.28060	[4)-alpha-D-galactopyranosyl-(1->3)-beta-D-galactofuranosyl-(1->]n	C12H20O11				formula	C12H20O11
chebi:62350				beta-D-Galf-(1->2)-D-Manp		beta-D-galactofuranosyl-(1->2)-D-mannopyranose	[H][C@]1(O[C@@H](O[C@@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO	C12H22O11	2-O-beta-D-galactofuranosyl-D-mannopyranose	InChI=1S/C12H22O11/c13-1-3(15)9-7(18)8(19)12(22-9)23-10-6(17)5(16)4(2-14)21-11(10)20/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9+,10+,11?,12+/m1/s1	beta-D-Galf-1,2-D-Manp	342.29650	HYOWLYSRZAXTMZ-FAFRDLOXSA-N				pmid	2426444;	;formula	C12H22O11
chebi:97757				N-[(2R,4aS,12aR)-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclohexanecarboxamide		CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCCCC4)CC(=O)NCC5=CC=CC=C5F	537.623	InChI=1S/C30H36FN3O5/c1-34-25-13-12-22(16-28(35)32-17-20-9-5-6-10-24(20)31)39-27(25)18-38-26-14-11-21(15-23(26)30(34)37)33-29(36)19-7-3-2-4-8-19/h5-6,9-11,14-15,19,22,25,27H,2-4,7-8,12-13,16-18H2,1H3,(H,32,35)(H,33,36)/t22-,25+,27+/m1/s1	CEZHWMAQWNYMAY-PWMMPXSUSA-N	C30H36FN3O5				lincs	LSM-9136;	;formula	C30H36FN3O5
chebi:89182				3-hydroxysebacic acid		OQYZCCKCJQWHIE-UHFFFAOYSA-N	3-hydroxydecanedioic acid	3-Hydroxy-decanedioic acid	C10H18O5	3-hydroxy-sebacic acid	OC(CCCCCCC(O)=O)CC(O)=O	InChI=1S/C10H18O5/c11-8(7-10(14)15)5-3-1-2-4-6-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)	218.247		chebi:61355	chebi:28383		hmdb	HMDB00350;	;formula	C10H18O5;	;lipid_maps_instance	LMFA01170092;	;cas	68812-93-1;	;reaxys	10676440;	;pmid	7353273
chebi:127625				LSM-39182		FWNIWTZANIWACG-ZWKOTPCHSA-N	CCS(=O)(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C)C3=CC=C(C=C3)C=CC)CO	378.488	C19H26N2O4S	InChI=1S/C19H26N2O4S/c1-4-6-15-7-9-16(10-8-15)18-17(11-22)21(26(24,25)5-2)19(18)12-20(13-19)14(3)23/h4,6-10,17-18,22H,5,11-13H2,1-3H3/t17-,18+/m0/s1				lincs	LSM-39182;	;formula	C19H26N2O4S
chebi:71986				C20 ceramide		N-acyl-C20 sphing-4-enine	N-acyl-C20 sphingosine	CCCCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC([*])=O	N-acylicosasphing-4-enine	C21H40NO3R	N-acyleicosasphing-4-enine	N-acyleicosasphingosine	N-acylicosasphingosine		chebi:17761		formula	C21H40NO3R
chebi:8523				Prosulfuron		InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)	C15H16F3N5O4S	419.381	Prosulfuron	COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1	LTUNNEGNEKBSEH-UHFFFAOYSA-N				cas	94125-34-5;	;kegg	C10950;	;formula	C15H16F3N5O4S
chebi:120257				2-[(2R,3S,6R)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		GVTOYTHYWUUIIC-IHRRRGAJSA-N	305.326	C16H19NO5	InChI=1S/C16H19NO5/c1-21-15(19)9-12-7-8-13(14(10-18)22-12)17-16(20)11-5-3-2-4-6-11/h2-8,12-14,18H,9-10H2,1H3,(H,17,20)/t12-,13-,14-/m0/s1	COC(=O)C[C@@H]1C=C[C@@H]([C@@H](O1)CO)NC(=O)C2=CC=CC=C2		chebi:22702		lincs	LSM-31700;	;formula	C16H19NO5
chebi:119532				N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		C25H36N4O6	InChI=1S/C25H36N4O6/c1-18-14-29(19(2)17-30)25(32)21-12-20(6-5-9-33-4)13-26-24(21)35-22(18)15-27(3)23(31)16-28-7-10-34-11-8-28/h12-13,18-19,22,30H,7-11,14-17H2,1-4H3/t18-,19-,22+/m0/s1	ZBLNAKCVTQSUGS-CNNODRBYSA-N	488.578	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)CN3CCOCC3)[C@@H](C)CO				lincs	LSM-30979;	;formula	C25H36N4O6
chebi:112247				N-[4-(4-morpholinylazo)phenyl]acetamide		InChI=1S/C12H16N4O2/c1-10(17)13-11-2-4-12(5-3-11)14-15-16-6-8-18-9-7-16/h2-5H,6-9H2,1H3,(H,13,17)	CC(=O)NC1=CC=C(C=C1)N=NN2CCOCC2	PSPJJIFJGYSIOL-UHFFFAOYSA-N	C12H16N4O2	248.282		chebi:13248	chebi:22160		lincs	LSM-23659;	;formula	C12H16N4O2
chebi:34523				Acotiamide		C21H30N4O5S	450.554	COc1cc(O)c(cc1OC)C(=O)Nc1nc(cs1)C(=O)NCCN(C(C)C)C(C)C	Acotiamide	TWHZNAUBXFZMCA-UHFFFAOYSA-N	InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27)	MZ-338		chebi:53443		cas	185106-16-5;	;kegg	C14127;	;formula	C21H30N4O5S
chebi:10054				Xaa-ornithine		NCCC[C@H](NC(=O)[C@@H](N)[*])C(O)=O	Xaa-ornithine	C7H14N3O3R	188.205				kegg	C02092;	;formula	C7H14N3O3R
chebi:50729		chebi:43919	chebi:6955		mitoxantrone		Mitoxantrone	C22H28N4O6	mitoxantrone	mitoxantrona	InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2	OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12	KKZJGLLVHKMTCM-UHFFFAOYSA-N	1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE	1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione	mitoxantronum	444.48108		chebi:37484		wikipedia	Mitoxantrone;	;cas	65271-80-9;	;lincs	LSM-2481;	;kegg	D08224	C11195;	;formula	C22H28N4O6	444.48108;	;drugbank	DB01204;	;beilstein	2795126;	;patent	US4197249	DE2835661;	;pdbechem	MIX
chebi:67567				minabeolide 2		FGHNAYQOKIGUIZ-OYMMUSFMSA-N	480.63560	InChI=1S/C30H40O5/c1-17-14-27(35-28(33)18(17)2)19(3)24-8-9-26-23-7-6-21-15-22(32)10-12-29(21,5)25(23)11-13-30(24,26)16-34-20(4)31/h10,12,15,19,23-27H,6-9,11,13-14,16H2,1-5H3/t19-,23+,24+,25-,26-,27+,29-,30-/m0/s1	3-oxo-18-acetoxywitha-1,4,24-trienolide	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12COC(C)=O)[C@H](C)[C@H]1CC(C)=C(C)C(=O)O1	(22R)-3,26-dioxo-22,26-epoxyergosta-1,4,24-trien-18-yl acetate	C30H40O5	minabeolide-2		chebi:77166	chebi:74716	chebi:18946	chebi:47622		reaxys	21534307;	;formula	C30H40O5;	;pmid	21425785
chebi:122291				2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]-N-(4-pyrimidinylmethyl)acetamide		ZYZRAOAZZGCSLT-BHIYHBOVSA-N	434.511	C20H26N4O5S	InChI=1S/C20H26N4O5S/c1-14-2-5-17(6-3-14)30(27,28)24-18-7-4-16(29-19(18)12-25)10-20(26)22-11-15-8-9-21-13-23-15/h2-3,5-6,8-9,13,16,18-19,24-25H,4,7,10-12H2,1H3,(H,22,26)/t16-,18-,19-/m1/s1	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCC3=NC=NC=C3				lincs	LSM-33734;	;formula	C20H26N4O5S
chebi:106364				1-[[(2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		InChI=1S/C26H38N4O5/c1-5-12-27-25(33)29(4)16-22-18(2)15-30(19(3)17-31)24(32)21-13-20(14-28-23(21)35-22)8-11-26(34)9-6-7-10-26/h13-14,18-19,22,31,34H,5-7,9-10,12,15-17H2,1-4H3,(H,27,33)/t18-,19+,22+/m1/s1	C26H38N4O5	CCCNC(=O)N(C)C[C@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CC3(CCCC3)O)[C@@H](C)CO)C	486.605	LOALBDSDXWHRAT-DXIQSLLYSA-N		chebi:35618		lincs	LSM-17723;	;formula	C26H38N4O5
chebi:61812				6-(O-phosphocholine)oxyhexanoate(1-)		2,2-dimethyl-6-oxido-5,7-dioxa-2-azonia-6-phosphatridecan-13-oate 6-oxide	QOEUIJHOOHSYPA-UHFFFAOYSA-M	6-(O-phosphocholine)oxyhexanoate anion	C[N+](C)(C)CCOP([O-])(=O)OCCCCCC([O-])=O	6-(O-phosphorylcholine)hydroxycaproate	C11H23NO6P	296.27720	InChI=1S/C11H24NO6P/c1-12(2,3)8-10-18-19(15,16)17-9-6-4-5-7-11(13)14/h4-10H2,1-3H3,(H-,13,14,15,16)/p-1	6-(O-phosphorylcholine)hydroxyhexanoate		chebi:29067		pmid	9184912;	;formula	C11H23NO6P
chebi:122545				1-[(5R,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		FGFJNWQPGUBCRY-ZOCZFRKYSA-N	InChI=1S/C23H36N4O5/c1-7-10-24-23(30)25-18-8-9-19-20(11-18)32-14-16(3)27(17(4)28)12-15(2)21(31-6)13-26(5)22(19)29/h8-9,11,15-16,21H,7,10,12-14H2,1-6H3,(H2,24,25,30)/t15-,16-,21+/m1/s1	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C	448.557	C23H36N4O5		chebi:24995		lincs	LSM-33988;	;formula	C23H36N4O5
chebi:39839		chebi:38575	chebi:39833		3,4-xylenol		3,4-DMP	4-Hydroxy-1,2-dimethylbenzene	1,3,4-Xylenol	Cc1ccc(O)cc1C	122.16440	YCOXTKKNXUZSKD-UHFFFAOYSA-N	InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3	C8H10O	1,2-Dimethyl-4-hydroxybenzene	4,5-Dimethylphenol	3,4-dimethylphenol				wikipedia	3\,4-Xylenol;	;cas	95-65-8;	;pdbechem	2MP;	;hmdb	HMDB32151;	;formula	C8H10O	122.16440;	;beilstein	1099267;	;drugbank	DB04052;	;pmid	11217037;	;reaxys	1099267
chebi:83021				n-octyl sulfate		C8H17O4S	UZZYXUGECOQHPU-UHFFFAOYSA-M	octyl sulfate	InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11)/p-1	209.28400	CCCCCCCCOS([O-])(=O)=O		chebi:58958		reaxys	1871742;	;formula	C8H17O4S;	;pmid	22700234
chebi:111767				N-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-thiophenesulfonamide		C24H33N3O5S2	InChI=1S/C24H33N3O5S2/c1-16-12-27(17(2)15-28)24(29)19-6-4-7-20(25-34(30,31)22-8-5-11-33-22)23(19)32-21(16)14-26(3)13-18-9-10-18/h4-8,11,16-18,21,25,28H,9-10,12-15H2,1-3H3/t16-,17-,21-/m1/s1	507.669	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=CS3)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO	JSDMQXJTQZGOQF-CBGDNZLLSA-N		chebi:35358		lincs	LSM-23180;	;formula	C24H33N3O5S2
chebi:99102				N-[(2R,3R,6S)-6-(2-anilino-2-oxoethyl)-2-(hydroxymethyl)-3-oxanyl]cyclopropanecarboxamide		C18H24N2O4	332.395	C1C[C@H]([C@@H](O[C@@H]1CC(=O)NC2=CC=CC=C2)CO)NC(=O)C3CC3	SOYBDXBXTZOLGY-XHSDSOJGSA-N	InChI=1S/C18H24N2O4/c21-11-16-15(20-18(23)12-6-7-12)9-8-14(24-16)10-17(22)19-13-4-2-1-3-5-13/h1-5,12,14-16,21H,6-11H2,(H,19,22)(H,20,23)/t14-,15+,16-/m0/s1				lincs	LSM-10481;	;formula	C18H24N2O4
chebi:3483				cefazolin sodium		InChI=1S/C14H14N8O4S3.Na/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);/q;+1/p-1/t9-,12-;/m1./s1	sodium (6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	FLKYBGKDCCEQQM-WYUVZMMLSA-M	Sodium cefazolin	Cefazoline sodium	Monosodium cefazolin	Sodium cephazolin	sodium 3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-3,4-didehydrocepham-4-carboxylate	C14H13N8O4S3.Na	[Na+].[H][C@]12SCC(CSc3nnc(C)s3)=C(N1C(=O)[C@H]2NC(=O)Cn1cnnn1)C([O-])=O	476.48900	Cefazolin sodium salt	C14H13N8NaO4S3				beilstein	4229326;	;kegg	D00905;	;formula	C14H13N8O4S3.Na	C14H13N8NaO4S3;	;cas	27164-46-1;	;drugbank	DB01327;	;pmid	22479065	18969582	12569987	9756111
chebi:115696				3-(2-amino-4-chlorophenoxy)-2-propenenitrile		XKTKHUXAWUXQOJ-UHFFFAOYSA-N	194.618	C9H7ClN2O	InChI=1S/C9H7ClN2O/c10-7-2-3-9(8(12)6-7)13-5-1-4-11/h1-3,5-6H,12H2	C1=CC(=C(C=C1Cl)N)OC=CC#N		chebi:35618		lincs	LSM-27153;	;formula	C9H7ClN2O
chebi:38660				bifenazate		300.35238	VHLKTXFWDRXILV-UHFFFAOYSA-N	propan-2-yl 2-(4-methoxy[1,1'-biphenyl]-3-yl)hydrazinecarboxylate	InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)	C17H20N2O3	2-(4-methoxy(1,1'-biphenyl)-3-yl)hydrazinecarboxylic acid 1-methylethyl ester	COc1ccc(cc1NNC(=O)OC(C)C)-c1ccccc1	isopropyl 2-(4-methoxybiphenyl-3-yl)hydrazinecarboxylate		chebi:33308		beilstein	9632665;	;kegg	C18589;	;formula	C17H20N2O3;	;cas	149877-41-8;	;patent	WO9310083	CN101669496	US5367093	CN101669508;	;pmid	19330529	20735493	19165831	18593182	19253653	20685616	17880043	19771398	17972019	20309850;	;reaxys	9632665
chebi:87359				LY-411575		C26H23F2N3O4	479.47530	LY411575	ULSSJYNJIZWPSB-CVRXJBIPSA-N	InChI=1S/C26H23F2N3O4/c1-14(29-25(34)23(32)15-11-16(27)13-17(28)12-15)24(33)30-22-20-9-4-3-7-18(20)19-8-5-6-10-21(19)31(2)26(22)35/h3-14,22-23,32H,1-2H3,(H,29,34)(H,30,33)/t14-,22-,23-/m0/s1	N(2)-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyethanoyl]-N(1)-[(7S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl]-L-alaninamide	LY-411575	LSN-411575	C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O	N(2)-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(7S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl]-L-alaninamide		chebi:24995	chebi:35681	chebi:38582		pmid	23901284	19419556	23209290	24223998	15743924	17897827	24884926	23312516	25781991	14718585	22824752	24113577;	;formula	C26H23F2N3O4;	;reaxys	10736555
chebi:124068				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C23H39N3O6S	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CNC	GOTBAIXNEHVFNA-SUWCGCSTSA-N	485.639	InChI=1S/C23H39N3O6S/c1-16-14-26(17(2)15-27)23(28)20-12-19(25-33(5,29)30)9-10-21(20)32-18(3)8-6-7-11-31-22(16)13-24-4/h9-10,12,16-18,22,24-25,27H,6-8,11,13-15H2,1-5H3/t16-,17+,18-,22-/m0/s1		chebi:24995		lincs	LSM-35510;	;formula	C23H39N3O6S
chebi:101042				1-(2,5-difluorophenyl)-3-[(2S,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]urea		C24H27F2N3O4	C1C[C@@H]([C@H](O[C@@H]1CC(=O)N2CCC3=CC=CC=C3C2)CO)NC(=O)NC4=C(C=CC(=C4)F)F	459.487	InChI=1S/C24H27F2N3O4/c25-17-5-7-19(26)21(11-17)28-24(32)27-20-8-6-18(33-22(20)14-30)12-23(31)29-10-9-15-3-1-2-4-16(15)13-29/h1-5,7,11,18,20,22,30H,6,8-10,12-14H2,(H2,27,28,32)/t18-,20-,22+/m0/s1	BOSRLBMZBBTOKS-RCZSKKKRSA-N				lincs	LSM-12415;	;formula	C24H27F2N3O4
chebi:30685				ruthenium(4+)		ruthenium(4+) ion	InChI=1S/Ru/q+4	Ru	ruthenium(IV) cation	101.07000	ruthenium(4+)	Ru(4+)	RADGOBKLTHEUQO-UHFFFAOYSA-N	[Ru+4]				gmelin	186933;	;formula	Ru
chebi:90735				glycyl-L-proline 2-naphthylamide		Gly-Pro 2-naphthylamide	Gly-L-Pro 2-naphthylamide	glycylproline 2-naphthylamide	297.352	InChI=1S/C17H19N3O2/c18-11-16(21)20-9-3-6-15(20)17(22)19-14-8-7-12-4-1-2-5-13(12)10-14/h1-2,4-5,7-8,10,15H,3,6,9,11,18H2,(H,19,22)/t15-/m0/s1	C17H19N3O2	WKQUUNDBFODDFP-HNNXBMFYSA-N	glycyl-N-naphthalen-2-yl-L-prolinamide	NCC(N1[C@@H](CCC1)C(=O)NC=2C=CC3=C(C2)C=CC=C3)=O		chebi:46761	chebi:88330		reaxys	5979527;	;formula	C17H19N3O2;	;pmid	962853
chebi:99906				2,2,2-trifluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C23H31F3N4O5S2	564.644	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)CC3=NC=CS3	CQZVRHUHRGDROH-TWOQFEAHSA-N	InChI=1S/C23H31F3N4O5S2/c1-15-10-30(12-21-27-7-8-36-21)16(2)13-35-19-6-5-17(28-37(32,33)14-23(24,25)26)9-18(19)22(31)29(3)11-20(15)34-4/h5-9,15-16,20,28H,10-14H2,1-4H3/t15-,16-,20+/m0/s1		chebi:24995		lincs	LSM-11285;	;formula	C23H31F3N4O5S2
chebi:77699				methyl formate		60.05200	R-611	C2H4O2	InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3	formic acid methyl ester	TZIHFWKZFHZASV-UHFFFAOYSA-N	HCO2CH3	COC=O	HCOOCH3	methyl formate	Methylformiat	methyl methanoate	methanoic acid methyl ester	formiate de methyle		chebi:25248	chebi:52343		cas	107-31-3;	;pmid	21969072	23268565;	;formula	C2H4O2;	;reaxys	1734623
chebi:37013				ribonucleoside 3'-phosphate		ribonucleoside 3'-phosphates		chebi:16492		formula	
chebi:115997				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C20H31N3O4/c1-6-19(24)22-15-7-8-16-17(9-15)27-12-14(3)21-10-13(2)18(26-5)11-23(4)20(16)25/h7-9,13-14,18,21H,6,10-12H2,1-5H3,(H,22,24)/t13-,14-,18-/m1/s1	C20H31N3O4	377.479	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN[C@@H](CO2)C)C)OC)C	ACBVZQMFXFPRGI-HBUWYVDXSA-N		chebi:24995		lincs	LSM-27453;	;formula	C20H31N3O4
chebi:104683				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		593.781	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	C29H47N5O6S	InChI=1S/C29H47N5O6S/c1-7-13-32(5)17-27-21(2)16-34(22(3)19-35)29(36)25-15-24(31-41(37,38)28-18-33(6)20-30-28)11-12-26(25)40-23(4)10-8-9-14-39-27/h11-12,15,18,20-23,27,31,35H,7-10,13-14,16-17,19H2,1-6H3/t21-,22+,23-,27-/m1/s1	IKHNOPCXKIAMPI-QSGNWFJVSA-N		chebi:24995		lincs	LSM-16046;	;formula	C29H47N5O6S
chebi:37108				7-methyloctanoic acid		isononanic acid	7-Methyloctansaeure	isononanoic acid	7-methyl caprylic acid	7-methyl-octanoic acid	InChI=1S/C9H18O2/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)	C9H18O2	isopelargonic acid	XZOYHFBNQHPJRQ-UHFFFAOYSA-N	7-methylcaprylic acid	158.23802	CC(C)CCCCCC(O)=O	7-methyloctanoic acid	7-Methyl-octansaeure		chebi:59554	chebi:39417	chebi:62499		beilstein	1752332;	;cas	693-19-6;	;reaxys	1752332;	;formula	C9H18O2;	;lipid_maps_instance	LMFA01020003
chebi:81574				11-cis-3-Hydroxyretinal		C20H28O2	CC(\\C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C)=C/C=O	300.43510	QPRQNCDEPWLQRO-SKVGZCNQSA-N	InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+				kegg	C18195;	;formula	C20H28O2
chebi:81313				1-(3,4-Dihydroxyphenyl)-5-hydroxy-3-decanone		InChI=1S/C16H24O4/c1-2-3-4-5-13(17)11-14(18)8-6-12-7-9-15(19)16(20)10-12/h7,9-10,13,17,19-20H,2-6,8,11H2,1H3	QYRSUDCXGPMNSS-UHFFFAOYSA-N	280.35940	C16H24O4	CCCCCC(O)CC(=O)CCc1ccc(O)c(O)c1		chebi:2571		kegg	C17748;	;formula	C16H24O4
chebi:72726				hydroxypalmitic acid		hydroxyhexadecanoic acids	C16H32O3	272.24	hydroxypalmitic acids	hydroxyhexadecanoic acid		chebi:15904	chebi:59202	chebi:24654		pmid	23078175;	;formula	C16H32O3
chebi:124729				N-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		BTSOZOCIIHDJJX-QZTZHPFYSA-N	620.083	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO	C27H33ClF3N3O6S	InChI=1S/C27H33ClF3N3O6S/c1-17-14-34(18(2)16-35)26(37)13-19-12-21(32-25(36)10-11-27(29,30)31)6-9-23(19)40-24(17)15-33(3)41(38,39)22-7-4-20(28)5-8-22/h4-9,12,17-18,24,35H,10-11,13-16H2,1-3H3,(H,32,36)/t17-,18-,24-/m1/s1		chebi:35358		lincs	LSM-36171;	;formula	C27H33ClF3N3O6S
chebi:44434		chebi:32917	chebi:44432		naphthalene-1,3,6-trisulfonate(3-)		ZPBSAMLXSQCSOX-UHFFFAOYSA-K	naphthalene-1,3,6-trisulfonate	InChI=1S/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/p-3	C10H5O9S3	NAPHTHALENE TRISULFONATE	[O-]S(=O)(=O)c1ccc2c(cc(cc2c1)S([O-])(=O)=O)S([O-])(=O)=O	365.33930		chebi:50552		drugbank	DB04409;	;pdbechem	NTS;	;formula	C10H5O9S3	365.33930
chebi:3357				Cannabichromene		C21H30O2	InChI=1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3	Cannabichromene	CCCCCc1cc(O)c2C=CC(C)(CCC=C(C)C)Oc2c1	UVOLYTDXHDXWJU-UHFFFAOYSA-N	314.462				cas	20675-51-8;	;kegg	C08998;	;knapsack	C00002419;	;formula	C21H30O2
chebi:114557				N-[3-(1-imidazolyl)propyl]-2-methyl-3-phenyl-5-propyl-7-pyrazolo[1,5-a]pyrimidinamine		374.483	InChI=1S/C22H26N6/c1-3-8-19-15-20(24-11-7-13-27-14-12-23-16-27)28-22(25-19)21(17(2)26-28)18-9-5-4-6-10-18/h4-6,9-10,12,14-16,24H,3,7-8,11,13H2,1-2H3	CCCC1=NC2=C(C(=NN2C(=C1)NCCCN3C=CN=C3)C)C4=CC=CC=C4	DGRPYNIHNJXTIL-UHFFFAOYSA-N	C22H26N6				lincs	LSM-26018;	;formula	C22H26N6
chebi:16960		chebi:32889	chebi:2351	chebi:20850	chebi:13231	chebi:40752		ADP-D-ribose		ribose adenosinediphosphate	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	Adenosine diphosphate ribose	AdoPPRib	adenosine 5'-pyrophosphate, 5'-5-ester with D-ribofuranose	adenosine 5'-[3-(D-ribofuranos-5-O-yl) dihydrogen diphosphate]	ADP-D-ribose	5-(adenosine 5'-pyrophosphoryl)-D-ribose	A5'pp5Rib	559.31594	ADP ribose	ADP-Rib	adenosine diphosphate ribose	D-ribofuranose, 5-5'-ester with adenosine 5'-(trihydrogen pyrophosphate)	(Rib5)ppA	adenosine 5'-(trihydrogen diphosphate), P'-5-ester with D-ribose	C15H23N5O14P2	adenosine 5'-diphosphoribose	ADPribose	InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1	SRNWOUGRCWSEMX-TYASJMOZSA-N	ADP-riboses				beilstein	1236193	6081768;	;cas	20762-30-5;	;kegg	C00301;	;formula	559.31594	C15H23N5O14P2
chebi:1224				2-nitrofluorene		2-Nitrofluorene	XFOHWECQTFIEIX-UHFFFAOYSA-N	211.21610	NF	InChI=1S/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2	Nitrofluorene	C13H9NO2	2-nitro-9H-fluorene	[O-][N+](=O)c1ccc-2c(Cc3ccccc-23)c1				wikipedia	2-Nitrofluorene;	;cas	607-57-8;	;lincs	LSM-37230;	;kegg	C10923;	;formula	C13H9NO2;	;beilstein	1877983;	;reaxys	1877983;	;pmid	10366768	23128813
chebi:16487		chebi:3564	chebi:23083	chebi:13958		benzyl cetraxate		395.49140	4-(3-benzyloxy-3-oxopropyl)phenyl (1r,4r)-4-(aminomethyl)cyclohexanecarboxylate	LPWHBGUXJFSETQ-XUTJKUGGSA-N	C24H29NO4	InChI=1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/t19-,21-	NC[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1	Cetraxate benzyl ester		chebi:23084	chebi:90628		beilstein	2789690;	;kegg	C03256;	;formula	C24H29NO4
chebi:96087				(2R,3R)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		467.577	RXPBILAYEMNMFE-FHAGJXEFSA-N	C27H34FN3O3	CCCC#CC1=CC2=C(N=C1)O[C@H]([C@@H](CN(C2=O)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3F	InChI=1S/C27H34FN3O3/c1-5-6-7-10-21-13-23-26(29-14-21)34-25(19(2)15-31(27(23)33)20(3)18-32)17-30(4)16-22-11-8-9-12-24(22)28/h8-9,11-14,19-20,25,32H,5-6,15-18H2,1-4H3/t19-,20-,25+/m1/s1				lincs	LSM-7466;	;formula	C27H34FN3O3
chebi:79629				1-[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-3-yl]ethanone		6-Hydroxy-2-(4-hydroxyphenyl)-3-benzofuranyl methyl ketone	PMGWXIYBUNWUGY-UHFFFAOYSA-N	CC(=O)c1c(oc2cc(O)ccc12)-c1ccc(O)cc1	InChI=1S/C16H12O4/c1-9(17)15-13-7-6-12(19)8-14(13)20-16(15)10-2-4-11(18)5-3-10/h2-8,18-19H,1H3	268.26410	C16H12O4				cas	2726-50-3;	;kegg	C15110;	;formula	C16H12O4
chebi:27778		chebi:40554	chebi:2362	chebi:22141		abequose		3,6-dideoxy-D-xylo-hexose	[H]C([H])([C@@]([H])(O)C=O)[C@@]([H])(O)[C@@]([H])(C)O	3-deoxy-D-fucose	3,6-deoxy-D-xylo-hexose	Abequose	3,6-Deoxy-D-galactose	3,6-Deoxy-D-xylo-hexose	C6H12O4	InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m1/s1	GNTQICZXQYZQNE-HSUXUTPPSA-N	Abe	3,6-deoxy-D-galactose	148.15708	3-Deoxy-D-fucose		chebi:23703		cas	56816-60-5;	;drugbank	DB02590;	;kegg	C06471;	;formula	C6H12O4
chebi:119953				4-(4-morpholinyl)-3-nitro-N-(2-thiazolyl)benzamide		C14H14N4O4S	SOBIZCJDCBPXTI-UHFFFAOYSA-N	C1COCCN1C2=C(C=C(C=C2)C(=O)NC3=NC=CS3)[N+](=O)[O-]	InChI=1S/C14H14N4O4S/c19-13(16-14-15-3-8-23-14)10-1-2-11(12(9-10)18(20)21)17-4-6-22-7-5-17/h1-3,8-9H,4-7H2,(H,15,16,19)	334.352				lincs	LSM-31396;	;formula	C14H14N4O4S
chebi:63876				\{4)-beta-D-Glc-(1->6)-[alpha-D-NeuNAc-(2->3)-beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->\}n		980.86890	C37H60N2O28	{4)-beta-D-Glcp-(1->6)-[alpha-D-NeupNAc-(2->3)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->}n				pmid	22101769;	;formula	C37H60N2O28
chebi:122384				N-[(2S,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide		CSAZNKSAKUIKBW-YTQUADARSA-N	419.496	C1C[C@@H]([C@H](O[C@@H]1CCNS(=O)(=O)C2=CC=CC=C2)CO)NC(=O)C3=CN=CC=C3	InChI=1S/C20H25N3O5S/c24-14-19-18(23-20(25)15-5-4-11-21-13-15)9-8-16(28-19)10-12-22-29(26,27)17-6-2-1-3-7-17/h1-7,11,13,16,18-19,22,24H,8-10,12,14H2,(H,23,25)/t16-,18-,19+/m0/s1	C20H25N3O5S				lincs	LSM-33827;	;formula	C20H25N3O5S
chebi:91423				3-[[3-[(dimethylamino)methyl]anilino]-phenylmethylidene]-N,N-dimethyl-2-oxo-1H-indole-6-carboxamide		440.538	InChI=1S/C27H28N4O2/c1-30(2)17-18-9-8-12-21(15-18)28-25(19-10-6-5-7-11-19)24-22-14-13-20(27(33)31(3)4)16-23(22)29-26(24)32/h5-16,28H,17H2,1-4H3,(H,29,32)	CN(C)CC1=CC(=CC=C1)NC(=C2C3=C(C=C(C=C3)C(=O)N(C)C)NC2=O)C4=CC=CC=C4	C27H28N4O2	HOMJAAIVTDVQJA-UHFFFAOYSA-N		chebi:46921		lincs	LSM-1164;	;formula	C27H28N4O2
chebi:99558				LSM-10937		447.527	WBLJESZVKDDCFM-WOLFRULKSA-N	C26H29N3O4	C1CC1CC(=O)N2[C@@H]3CN4C(=O)C=CC=C4[C@H]2[C@H]([C@@H]3CO)C(=O)NC5CC6=CC=CC=C6C5	InChI=1S/C26H29N3O4/c30-14-19-21-13-28-20(6-3-7-22(28)31)25(29(21)23(32)10-15-8-9-15)24(19)26(33)27-18-11-16-4-1-2-5-17(16)12-18/h1-7,15,18-19,21,24-25,30H,8-14H2,(H,27,33)/t19-,21-,24+,25+/m1/s1				lincs	LSM-10937;	;formula	C26H29N3O4
chebi:60800				esketamine hydrochloride		274.18600	InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H/t13-;/m0./s1	(1S)-1-(2-chlorophenyl)-N-methyl-2-oxocyclohexanaminium chloride	(S)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone HCl	Ketanest S	C13H17Cl2NO	(2S)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone hydrochloride	[Cl-].C[NH2+][C@@]1(CCCCC1=O)c1ccccc1Cl	esketamine HCl	(S)-ketamine HCl	(S)-(+)-ketamine hydrochloride	(S)-ketamine hydrochloride	VCMGMSHEPQENPE-ZOWNYOTGSA-N	(S)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone hydrochloride		chebi:650657		drugbank	DB01221;	;reaxys	4279015;	;formula	C13H17Cl2NO
chebi:91870				LSM-1797		InChI=1S/C46H56N4O10/c1-7-42(55)22-27-23-45(40(53)59-5,36-29(14-18-48(24-27)25-42)28-12-9-10-13-32(28)47-36)31-20-30-33(21-34(31)57-3)50(26-51)39-44(30)16-19-49-17-11-15-43(8-2,38(44)49)35(37(52)58-4)46(39,56)41(54)60-6/h9-13,15,20-21,26-27,35,38-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3	C46H56N4O10	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)C(=O)OC)CC)OC)C(=O)OC)O	KUSGVVPSWLLOSB-UHFFFAOYSA-N	824.959				lincs	LSM-1797;	;formula	C46H56N4O10
chebi:31548				Epoprostenol sodium		Epoprostenol sodium	C20H31O5.Na				cas	61849-14-7;	;kegg	D01337;	;formula	C20H31O5.Na
chebi:53726				procion red MX-5B		Chemictive Brilliant Red 5B	[Na+].[Na+].Oc1c(\\N=N\\c2ccccc2)c(cc2cc(cc(Nc3nc(Cl)nc(Cl)n3)c12)S([O-])(=O)=O)S([O-])(=O)=O	Procion Brilliant Red MX 5B	disodium 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(E)-phenyldiazenyl]naphthalene-2,7-disulfonate	XWZDJOJCYUSIEY-YOYNBWDYSA-L	Brilliant Red 5SKH	C19H10Cl2N6Na2O7S2	InChI=1S/C19H12Cl2N6O7S2.2Na/c20-17-23-18(21)25-19(24-17)22-12-8-11(35(29,30)31)6-9-7-13(36(32,33)34)15(16(28)14(9)12)27-26-10-4-2-1-3-5-10;;/h1-8,28H,(H,29,30,31)(H,32,33,34)(H,22,23,24,25);;/q;2*+1/p-2/b27-26+;;	Procion Brilliant Red M 5B	Procion Brilliant Red 5BS	C.I. Reactive Red 2	Reactive Brilliant Red 5SKH	615.33400				cas	17804-49-8;	;pmid	19036518	11696055	11922071	19450925	18068896	17683857	17964715	22258680	20359818	19200652	20940086	19188024;	;formula	C19H10Cl2N6Na2O7S2
chebi:81276				Allodeoxycholate		392.57200	5alpha-Deoxycholic acid	C24H40O4	InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1	3alpha,12alpha-Dihydroxy-5alpha-cholanoic acid	C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	KXGVEGMKQFWNSR-WFTUMUMQSA-N				kegg	C17687;	;formula	C24H40O4
chebi:32636				acetaminophen O-beta-D-glucosiduronic acid		C14H17NO8	Acetaminophen glucuronide	InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1	Paracetamol glucuronide	4-acetamidophenyl beta-D-glucopyranosiduronic acid	IPROLSVTVHAQLE-BYNIDDHOSA-N	327.28672	CC(=O)Nc1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1		chebi:15341		cas	16110-10-4;	;hmdb	HMDB10316;	;reaxys	46644;	;formula	C14H17NO8;	;pmid	22770225
chebi:104298				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		454.563	InChI=1S/C25H34N4O4/c1-17-13-29(14-20-7-6-10-26-12-20)18(2)16-33-23-9-8-21(27-19(3)30)11-22(23)25(31)28(4)15-24(17)32-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,27,30)/t17-,18+,24-/m1/s1	POIAECOHAGPJOS-NXMSCROESA-N	C25H34N4O4	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3		chebi:24995		lincs	LSM-15663;	;formula	C25H34N4O4
chebi:107450				1-(2-fluorophenyl)-1-cyclopentanecarboxylic acid [2-oxo-2-(4-sulfamoylanilino)ethyl] ester		InChI=1S/C20H21FN2O5S/c21-17-6-2-1-5-16(17)20(11-3-4-12-20)19(25)28-13-18(24)23-14-7-9-15(10-8-14)29(22,26)27/h1-2,5-10H,3-4,11-13H2,(H,23,24)(H2,22,26,27)	420.456	C20H21FN2O5S	C1CCC(C1)(C2=CC=CC=C2F)C(=O)OCC(=O)NC3=CC=C(C=C3)S(=O)(=O)N	PGPJEEIVJCYMFI-UHFFFAOYSA-N		chebi:35358		lincs	LSM-18805;	;formula	C20H21FN2O5S
chebi:86415				1-[(9Z)-hexadecenoyl]-2-[(9Z)-tetradecenoyl]-sn-glycero-3-phosphocholine		WEVWHXAKLAWWAP-KQGJYXFZSA-N	1-Palmitoleoyl-2-myristoleoyl-sn-glycero-3-phosphocholine	GPCho(16:1n7/14:1n5)	C38H72NO8P	701.95390	PC(16:1n7/14:1n5)	GPCho(16:1w7/14:1w5)	Phosphatidylcholine(16:1w7/14:1w5)	CCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCC	InChI=1S/C38H72NO8P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h13,15-16,18,36H,6-12,14,17,19-35H2,1-5H3/b15-13-,18-16-/t36-/m1/s1	Phosphatidylcholine(16:1n7/14:1n5)	PC(16:1w7/14:1w5)		chebi:65301		hmdb	HMDB07999;	;formula	C38H72NO8P;	;lipid_maps_instance	LMGP01011476
chebi:132738				N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]glycine		N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl]glycine	393.518	N-[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]glycine	InChI=1S/C22H35NO5/c1-2-3-13-16-20(28-27)17-14-11-9-7-5-4-6-8-10-12-15-18-21(24)23-19-22(25)26/h4-5,8-11,14,17,20,27H,2-3,6-7,12-13,15-16,18-19H2,1H3,(H,23,24)(H,25,26)/b5-4-,10-8-,11-9-,17-14+/t20-/m0/s1	C22H35NO5	BBMKNIXRDCQCME-RQYADBJFSA-N	N-[15(S)-HPETE]-Gly	N-[15(S)-HPETE]-glycine	C(CCC)C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(NCC(O)=O)=O)OO		chebi:61051	chebi:29348	chebi:16180		pmid	17493578;	;formula	C22H35NO5
chebi:111648				N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		InChI=1S/C34H45N5O5/c1-22-18-39(23(2)21-40)33(42)28-17-26(35-32(41)16-24-19-37(3)29-13-9-8-12-27(24)29)14-15-30(28)44-31(22)20-38(4)34(43)36-25-10-6-5-7-11-25/h8-9,12-15,17,19,22-23,25,31,40H,5-7,10-11,16,18,20-21H2,1-4H3,(H,35,41)(H,36,43)/t22-,23-,31+/m0/s1	C34H45N5O5	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)C(=O)NC5CCCCC5)[C@@H](C)CO	603.753	ZSZRFUWYOKUGNE-WDCWYOMISA-N				lincs	LSM-23062;	;formula	C34H45N5O5
chebi:40072				4-hydroxy-L-tryptophan		220.22460	4-hydroxy-L-tryptophan	C11H12N2O3	InChI=1S/C11H12N2O3/c12-7(11(15)16)4-6-5-13-8-2-1-3-9(14)10(6)8/h1-3,5,7,13-14H,4,12H2,(H,15,16)/t7-/m0/s1	QSHLMQDRPXXYEE-ZETCQYMHSA-N	N[C@@H](Cc1c[nH]c2cccc(O)c12)C(O)=O		chebi:83822	chebi:70772		pdbechem	4HT;	;reaxys	3614911;	;formula	C11H12N2O3
chebi:81710				Stearyltrimethylammonium chloride		[Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)C	C21H46ClN	348.05000	InChI=1S/C21H46N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1	VBIIFPGSPJYLRR-UHFFFAOYSA-M	1-Octadecanaminium, N,N,N-trimethyl-, chloride				cas	112-03-8;	;kegg	C18371;	;formula	C21H46ClN
chebi:66248				TMC-95D		(10S,11S,12S,15S,18S)-15-(2-amino-2-oxoethyl)-10,11,23-trihydroxy-18-{[(3R)-3-methyl-2-oxopentanoyl]amino}-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0(2,7).0(6,10)]tetracosa-1(24),2,4,6,20,22-hexaene-12-carboxamide	InChI=1S/C33H38N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h4,6-12,15,20-21,25,27,40,43,49H,5,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)/b11-4-/t15-,20+,21+,25+,27+,33+/m1/s1	C33H38N6O10	ZIAXNZCTODBCKW-WYRJOJSMSA-N	CC[C@@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)[C@@]3(O)[C@@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N\\C=C/C	678.68900		chebi:35681	chebi:24995	chebi:26878		pmid	10814045;	;formula	C33H38N6O10
chebi:60060				cobalt-precorrin-3(8-)		cobalt-precorrin-3	CC1=C2[N+]3=C(C=C4N5C(=CC6=[N+]7C(Cc8c(CCC([O-])=O)c(CC([O-])=O)c1n8[Co--]357)=C(CCC([O-])=O)C6CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O	C43H40CoN4O16	927.72810	FKTVLCPLZMVWHD-LPFAUARPSA-E	InChI=1S/C43H49N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h15-16,22,24-25H,4-14,17-18H2,1-3H3,(H9,44,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q-1;+2/p-9/b41-19-;/t22?,24-,25-,42+,43+;/m1./s1	{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13,15-trimethyl-3,7,8,12,13,20-hexahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(10-)}cobaltate(6-)		chebi:59140		formula	C43H40CoN4O16
chebi:101479				N-[(2R,4aS,12aR)-5-methyl-2-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		HKYXYLDUIXPRSO-SFLYRZDNSA-N	InChI=1S/C27H38N4O6/c1-29-9-11-31(12-10-29)25(32)16-20-4-5-22-24(37-20)17-36-23-6-3-19(15-21(23)27(34)30(22)2)28-26(33)18-7-13-35-14-8-18/h3,6,15,18,20,22,24H,4-5,7-14,16-17H2,1-2H3,(H,28,33)/t20-,22+,24+/m1/s1	C27H38N4O6	514.615	CN1CCN(CC1)C(=O)C[C@H]2CC[C@H]3[C@@H](O2)COC4=C(C=C(C=C4)NC(=O)C5CCOCC5)C(=O)N3C				lincs	LSM-12842;	;formula	C27H38N4O6
chebi:124099				1-cyclohexyl-3-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		InChI=1S/C31H50N4O4/c1-22-18-35(23(2)21-36)30(37)17-25-16-27(33-31(38)32-26-12-8-5-9-13-26)14-15-28(25)39-29(22)20-34(3)19-24-10-6-4-7-11-24/h14-16,22-24,26,29,36H,4-13,17-21H2,1-3H3,(H2,32,33,38)/t22-,23+,29-/m1/s1	JQDBFISYHKVRFB-RLPNJSHFSA-N	C31H50N4O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	542.754		chebi:35618		lincs	LSM-35541;	;formula	C31H50N4O4
chebi:81170				Chikusetsusaponin III		CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C	InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,58)23-11-16-46(7)31(23)24(49)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-42-39(64-41-38(57)35(54)33(52)26(19-48)61-41)36(55)34(53)27(62-42)21-60-40-37(56)32(51)25(50)20-59-40/h10,23-42,48-58H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,44-,45+,46+,47-/m0/s1	ZICDJKZDHVLVOD-HUGMCNGHSA-N	917.12790	C47H80O17				cas	29845-71-4;	;kegg	C17539;	;formula	C47H80O17
chebi:115121				N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-[5-(trifluoromethyl)-1-benzotriazolyl]-1-piperidinyl]acetamide		PHQQBFKDTXONPB-UHFFFAOYSA-N	CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)CN3CCC(CC3)N4C5=C(C=C(C=C5)C(F)(F)F)N=N4	C23H23F3N6O2S	504.530	InChI=1S/C23H23F3N6O2S/c1-2-34-16-4-5-17-20(12-16)35-22(27-17)28-21(33)13-31-9-7-15(8-10-31)32-19-6-3-14(23(24,25)26)11-18(19)29-30-32/h3-6,11-12,15H,2,7-10,13H2,1H3,(H,27,28,33)		chebi:22475		lincs	LSM-26582;	;formula	C23H23F3N6O2S
chebi:122891				1-[(1R,3R,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-methoxyphenyl)urea		COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)N5CCC6=CC=CC=C6C5	InChI=1S/C31H33N3O6/c1-38-23-9-6-21(7-10-23)32-31(37)33-22-8-11-27-25(14-22)26-15-24(39-28(18-35)30(26)40-27)16-29(36)34-13-12-19-4-2-3-5-20(19)17-34/h2-11,14,24,26,28,30,35H,12-13,15-18H2,1H3,(H2,32,33,37)/t24-,26+,28-,30-/m1/s1	XMRNAPLDHHXMNZ-OENSZVHPSA-N	C31H33N3O6	543.611				lincs	LSM-34334;	;formula	C31H33N3O6
chebi:30824				octadec-1-ene		alpha-octadecylene	C18H36	alpha-octadecene	CCCMONHAUSKTEQ-UHFFFAOYSA-N	octadec-1-ene	InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3	octadecene-1	1-octadecene	252.47844	CCCCCCCCCCCCCCCCC=C		chebi:37606		cas	112-88-9;	;gmelin	263388;	;formula	C18H36;	;beilstein	1761067;	;reaxys	1761067;	;pmid	23731184	23857757
chebi:80004				Peptide-L-methionine (R)-S-oxide		C6H10N2O3S	190.22000	C[S@@](=O)CC[C@H](NC([*])=O)C(=O)N[*]				kegg	C15653;	;formula	C6H10N2O3S
chebi:47767				(S)-1,2-distearoylphosphatidylethanolamine		748.06548	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC	LVNGJLRDBYCPGB-KDXMTYKHSA-N	(2S)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propane-1,2-diyl dioctadecanoate	InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m0/s1	C41H82NO8P		chebi:47764		formula	C41H82NO8P
chebi:38548				thiodicarb		CSC(C)=NOC(=O)NSNC(=O)ON=C(C)SC	BAKXBZPQTXCKRR-UHFFFAOYSA-N	326.41932	N,N'-(Thiobis((methylimino)carbonyloxy))bisethanimidothioic acid dimethyl ester	C10H18N4O4S3	InChI=1S/C8H14N4O4S3/c1-5(17-3)9-15-7(13)11-19-12-8(14)16-10-6(2)18-4/h1-4H3,(H,11,13)(H,12,14)	dimethyl N,N'-[sulfanediylbis(carbamoyloxy)]diethanimidothioate	Bismethomyl thioether		chebi:16385	chebi:23003		beilstein	2015026;	;cas	59669-26-0;	;kegg	C18423;	;formula	C10H18N4O4S3
chebi:125063				LSM-36525		292.398	CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)S(=O)(=O)C	C15H20N2O2S	JNKDYHRRCBXFIQ-YIONKMFJSA-N	InChI=1S/C15H20N2O2S/c1-3-4-11-5-7-12(8-6-11)15-13-9-17(20(2,18)19)10-14(15)16-13/h3-8,13-16H,9-10H2,1-2H3/t13-,14+,15?				lincs	LSM-36525;	;formula	C15H20N2O2S
chebi:106376				N-[[(4S,5R)-8-(3-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		592.702	OLBRUKVYTCLQEJ-OSOCVKALSA-N	InChI=1S/C28H33FN2O7S2/c1-19-16-31(20(2)18-32)40(35,36)28-13-8-22(21-6-5-7-23(29)14-21)15-26(28)38-27(19)17-30(3)39(33,34)25-11-9-24(37-4)10-12-25/h5-15,19-20,27,32H,16-18H2,1-4H3/t19-,20-,27-/m0/s1	C28H33FN2O7S2	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)F)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO		chebi:35358		lincs	LSM-17735;	;formula	C28H33FN2O7S2
chebi:77372				(13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid		414.66360	28:5(omega3)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCC(O)=O	C28H46O2	(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoic acid	28:5(13Z,16Z,19Z,22Z,25Z)	all-cis-octacosa-13,16,19,22,25-pentaenoic acid	13Z,16Z,19Z,22Z,25Z-octacosapentaenoic acid	28:5n3	InChI=1S/C28H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-27H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-	RDROALZQSJZKED-JLNKQSITSA-N		chebi:78869	chebi:25681		formula	C28H46O2;	;lipid_maps_instance	LMFA01030832
chebi:58411				CoM-S-S-CoB(4-)		C13H22NO10PS3	InChI=1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/p-4/t10-,12+/m1/s1	(2S,3S)-3-(phosphonatooxy)-2-({7-[(2-sulfonatoethyl)disulfanyl]heptanoyl}amino)butanoate	479.48300	OBGQLHXSMIBYLN-PWSUYJOCSA-J	coenzyme M-coenzyme B heterodisulfide	C[C@@H](OP([O-])([O-])=O)[C@H](NC(=O)CCCCCCSSCCS([O-])(=O)=O)C([O-])=O				formula	C13H22NO10PS3
chebi:115018				2-[[[4-[[5-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]pentylamino]-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]acetic acid tert-butyl ester		KCVHFGFPHUIUFI-UHFFFAOYSA-N	InChI=1S/C21H35N5O6/c1-20(2,3)31-14(27)12-24-18(29)16-15(25-13-26-16)17(28)22-10-8-7-9-11-23-19(30)32-21(4,5)6/h13H,7-12H2,1-6H3,(H,22,28)(H,23,30)(H,24,29)(H,25,26)	CC(C)(C)OC(=O)CNC(=O)C1=C(N=CN1)C(=O)NCCCCCNC(=O)OC(C)(C)C	C21H35N5O6	453.533		chebi:51569		lincs	LSM-26480;	;formula	C21H35N5O6
chebi:85737				triacylglycerol 53:4		TAG(53:4)	TG(53:4)	C56H100O6	[*]C(=O)OCC(COC([*])=O)OC([*])=O	869.3896		chebi:17855		formula	C56H100O6
chebi:74046				5'-ethylthioadenosine		5'-S-ethyl-5'-thioadenosine	311.36000	S-adenosylethane	InChI=1S/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1	CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	HMXHURAGFHWODC-WOUKDFQISA-N	C12H17N5O3S		chebi:26953		drugbank	DB07052;	;pdbechem	3DH;	;reaxys	45581;	;formula	C12H17N5O3S
chebi:116985				3-(2-methyl-3-furanyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione		271.339	CC1=CC=CC=C1N2C(=NNC2=S)C3=C(OC=C3)C	C14H13N3OS	XDQUTAWHIOBCFQ-UHFFFAOYSA-N	InChI=1S/C14H13N3OS/c1-9-5-3-4-6-12(9)17-13(15-16-14(17)19)11-7-8-18-10(11)2/h3-8H,1-2H3,(H,16,19)				lincs	LSM-28433;	;formula	C14H13N3OS
chebi:84764				beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-tetracosanoylsphingosine		InChI=1S/C54H103NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-46(59)55-42(43(58)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)41-65-53-51(64)49(62)52(45(40-57)67-53)68-54-50(63)48(61)47(60)44(39-56)66-54/h35,37,42-45,47-54,56-58,60-64H,3-34,36,38-41H2,1-2H3,(H,55,59)/b37-35+/t42-,43+,44+,45+,47-,48-,49+,50+,51+,52+,53+,54-/m0/s1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	974.39450	KDEYEEYMIPNKIJ-OGIIFMLESA-N	LacCer(d18:1/24:0)	C54H103NO13	N-(tetracosanoyl)-1-b-lactosyl-sphing-4-enine	N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]tetracosanamide		chebi:17950		hmdb	HMDB11595;	;reaxys	22343899;	;formula	C54H103NO13;	;lipid_maps_instance	LMSP0501AB07
chebi:75410				Man-1-2-Ins-1-P-Cer A(1-)		mannose-inositol-P-ceramide-A(1-)	OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC(=O)C[*])[C@H](O)C[*])[C@@H](O)[C@@H](O)[C@@H]1O	MIPC-A(1-)	C18H31NO16PR2		chebi:64997		formula	C18H31NO16PR2
chebi:41753				beta-cellotriose		OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1	FYGDTMLNYKFZSV-CSHPIKHBSA-N	beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose	504.43710	C18H32O16		chebi:3528		metacyc	CELLOTRIOSE;	;pdbechem	CT3;	;reaxys	4302096;	;formula	C18H32O16;	;pmid	12504386
chebi:101399				2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		InChI=1S/C29H32N2O5/c1-31(2)20-10-13-26-24(14-20)25-15-23(35-27(18-32)29(25)36-26)16-28(33)30-17-19-8-11-22(12-9-19)34-21-6-4-3-5-7-21/h3-14,23,25,27,29,32H,15-18H2,1-2H3,(H,30,33)/t23-,25-,27+,29+/m1/s1	488.576	C29H32N2O5	MRJCPWMBHXTRFB-UXLOVFDUSA-N	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC5=CC=CC=C5		chebi:35618		lincs	LSM-12762;	;formula	C29H32N2O5
chebi:103055				LSM-14401		503.634	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4CC4)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C30H37N3O4/c1-19-15-33(20(2)17-34)30(36)28-27(24-11-7-8-12-25(24)32(28)4)23-10-6-5-9-22(23)18-37-26(19)16-31(3)29(35)21-13-14-21/h5-12,19-21,26,34H,13-18H2,1-4H3/t19-,20-,26+/m0/s1	C30H37N3O4	YAQCSVWFCUIVLJ-CUVVAGTFSA-N		chebi:46867		lincs	LSM-14401;	;formula	C30H37N3O4
chebi:120791				3-ethyl-5-[(2-methyl-2H-1-benzopyran-3-yl)methylidene]-2-sulfanylidene-4-thiazolidinone		InChI=1S/C16H15NO2S2/c1-3-17-15(18)14(21-16(17)20)9-12-8-11-6-4-5-7-13(11)19-10(12)2/h4-10H,3H2,1-2H3	AAPHNFJLVIIBFG-UHFFFAOYSA-N	317.429	C16H15NO2S2	CCN1C(=O)C(=CC2=CC3=CC=CC=C3OC2C)SC1=S				lincs	LSM-32233;	;formula	C16H15NO2S2
chebi:23396				cortisol ester		cortisol esters		chebi:33308		
chebi:30715				tetrafluoro(thioxo)molybdenum		InChI=1S/4FH.Mo.S/h4*1H;;/q;;;;+4;/p-4	F[Mo](F)(F)(F)=S	203.99961	UZGZZKHMWOJZSQ-UHFFFAOYSA-J	tetrafluoridosulfidomolybdenum(VI)	tetrafluoridosulfidomolybdenum	[MoF4S]	F4MoS				molbase	1048;	;formula	F4MoS
chebi:69481				Solacongestidine		InChI=1S/C27H45NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h17-24,29H,5-16H2,1-4H3/t17-,18+,19+,20+,21+,22-,23+,24+,26+,27-/m1/s1	[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)C5=NC[C@H](C)CC5)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2	MSKAAWFUKWQOQS-YNAJWQGRSA-N	(3beta,5alpha,25beta)-16,28-Secosolanid-22(28)-en-3-ol	399.65230	C27H45NO				pmid	21905650;	;formula	C27H45NO
chebi:38398				hexadecafluorononanoic acid		Hexadekafluornonansaeure	C9H2F16O2	hexadecafluorononanoic acid				formula	C9H2F16O2
chebi:133320				10,11-dihydro-12R-hydroxy-leukotriene E4(1-)		10,11-dihydro-(12R)-hydroxy-leukotriene E4	456.618	FZJOTYMARNGISF-SHPAXQKOSA-M	C(/C=C\\CCCCC)[C@H](C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)[O-])O	C23H38NO6S	(5S,12R)-dihydroxy-(6R)-cysteinyl-(7E,9E,14Z)-icosatrienoate(1-)	InChI=1S/C23H39NO6S/c1-2-3-4-5-6-8-12-18(25)13-9-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h6-10,15,18-21,25-26H,2-5,11-14,16-17,24H2,1H3,(H,27,28)(H,29,30)/p-1/b8-6-,9-7+,15-10+/t18-,19+,20+,21-/m1/s1		chebi:62937		formula	C23H38NO6S
chebi:33052				1H-inden-1-ylidene		VRBHURBJIHILRI-UHFFFAOYSA-N	indene-1,1-diyl	1H-inden-1-ylidene	InChI=1S/C9H6/c1-2-5-9-7-3-6-8(9)4-1/h1-6H	[C]1C=Cc2ccccc12	114.14394	indenylidene	C9H6				beilstein	2515168	7420867;	;reaxys	2515168;	;formula	C9H6
chebi:126590				(1R,2aS,8bS)-4-[cyclobutyl(oxo)methyl]-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		CCCNC(=O)N1[C@@H]2CN(C3=CC=CC=C3[C@@H]2[C@@H]1CO)C(=O)C4CCC4	C20H27N3O3	BTEIESVCZNJFAA-SQNIBIBYSA-N	InChI=1S/C20H27N3O3/c1-2-10-21-20(26)23-16-11-22(19(25)13-6-5-7-13)15-9-4-3-8-14(15)18(16)17(23)12-24/h3-4,8-9,13,16-18,24H,2,5-7,10-12H2,1H3,(H,21,26)/t16-,17+,18+/m1/s1	357.447				lincs	LSM-38154;	;formula	C20H27N3O3
chebi:21006				D-glucose monophosphate		C6H13O9P	D-glucose monophosphate	D-glucose monophosphates				formula	C6H13O9P
chebi:112495				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methylphenyl) ester		473.566	InChI=1S/C24H35N5O5/c1-17-7-9-21(10-8-17)34-24(32)27(4)14-22-18(2)13-28(19(3)15-30)23(31)6-5-11-29-20(16-33-22)12-25-26-29/h7-10,12,18-19,22,30H,5-6,11,13-16H2,1-4H3/t18-,19-,22+/m1/s1	C24H35N5O5	YRBTUIBMTXMQGX-KNKQGSTJSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)[C@H](C)CO		chebi:24995		lincs	LSM-23907;	;formula	C24H35N5O5
chebi:62767				crocetin(2-)		crocetin dianion	InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/p-2/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+	8,8'-diapocarotenedioate	(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate	8,8'-diapo-psi,psi-carotenedioate	C20H22O4	8,8'-diapocarotene-8,8'-dioate	CC(\\C=C\\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(\\C)C([O-])=O	PANKHBYNKQNAHN-MQQNZMFNSA-L	326.38630	8,8'-diapo-8,8'-carotenedioate	crocetin		chebi:28965		pmid	15605174;	;formula	C20H22O4;	;metacyc	CPD-8662
chebi:62422				N-acetyl-D-fucosaminyl undecaprenyl diphosphate		C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@H]1O	PTRCKQFHHUDBPZ-YOZHXUPDSA-N	2-acetamido-2,6-dideoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-DD-galactopyranose	1114.45540	2-acetamido-2,6-dideoxy-D-galactosyl undecaprenyl diphosphate	InChI=1S/C63H105NO11P2/c1-47(2)25-15-26-48(3)27-16-28-49(4)29-17-30-50(5)31-18-32-51(6)33-19-34-52(7)35-20-36-53(8)37-21-38-54(9)39-22-40-55(10)41-23-42-56(11)43-24-44-57(12)45-46-72-76(68,69)75-77(70,71)74-63-60(64-59(14)65)62(67)61(66)58(13)73-63/h25,27,29,31,33,35,37,39,41,43,45,58,60-63,66-67H,15-24,26,28,30,32,34,36,38,40,42,44,46H2,1-14H3,(H,64,65)(H,68,69)(H,70,71)/b48-27+,49-29+,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-,57-45-/t58-,60-,61+,62-,63?/m1/s1	C63H105NO11P2		chebi:26185		formula	C63H105NO11P2
chebi:67503				gordonoside O		1237.33430	GNQHWAAORKJVMT-UFJWLZDESA-N	1-O-[(3beta,16alpha)-3-{[beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->3)]-beta-D-glucopyranuronosyl]oxy}-16-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	C58H92O28	CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C58H92O28/c1-53(2)14-15-58(52(76)86-49-40(72)37(69)35(67)27(19-60)80-49)23(16-53)22-8-9-29-55(5)12-11-31(54(3,4)28(55)10-13-56(29,6)57(22,7)17-30(58)63)81-51-45(85-48-39(71)36(68)34(66)26(18-59)79-48)42(41(73)43(83-51)46(74)75)82-50-44(33(65)25(62)21-78-50)84-47-38(70)32(64)24(61)20-77-47/h8,23-45,47-51,59-73H,9-21H2,1-7H3,(H,74,75)/t23-,24+,25-,26+,27+,28-,29+,30+,31-,32-,33-,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,47-,48-,49-,50-,51+,55-,56+,57+,58+/m0/s1		chebi:15341	chebi:33308		reaxys	21534297;	;formula	C58H92O28;	;pmid	21473609
chebi:101319				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide		CTEVGNUGMCZMIF-GPXNEJASSA-N	471.593	C25H37N5O4	InChI=1S/C25H37N5O4/c1-33-20-7-5-19(6-8-20)23-17-30(28-27-23)16-11-21-9-10-22(24(18-31)34-21)26-25(32)12-15-29-13-3-2-4-14-29/h5-8,17,21-22,24,31H,2-4,9-16,18H2,1H3,(H,26,32)/t21-,22+,24+/m1/s1	COC1=CC=C(C=C1)C2=CN(N=N2)CC[C@H]3CC[C@@H]([C@@H](O3)CO)NC(=O)CCN4CCCCC4				lincs	LSM-12685;	;formula	C25H37N5O4
chebi:112338				2-ethyl-3-[(4-methoxyphenyl)methyl][1]benzopyrano[2,3-d]pyrimidine-4,5-dione		CCC1=NC2=C(C(=O)C3=CC=CC=C3O2)C(=O)N1CC4=CC=C(C=C4)OC	C21H18N2O4	OUDFIOVNIWPUCQ-UHFFFAOYSA-N	362.379	InChI=1S/C21H18N2O4/c1-3-17-22-20-18(19(24)15-6-4-5-7-16(15)27-20)21(25)23(17)12-13-8-10-14(26-2)11-9-13/h4-11H,3,12H2,1-2H3				lincs	LSM-23750;	;formula	C21H18N2O4
chebi:64207				spiramide		FJUKDAZEABGEIH-UHFFFAOYSA-N	InChI=1S/C22H26FN3O2/c23-18-7-9-20(10-8-18)28-16-4-13-25-14-11-22(12-15-25)21(27)24-17-26(22)19-5-2-1-3-6-19/h1-3,5-10H,4,11-17H2,(H,24,27)	spiramidum	8-[3-(4-fluorophenoxy)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one	C22H26FN3O2	Fc1ccc(OCCCN2CCC3(CC2)N(CNC3=O)c2ccccc2)cc1	espiramida	AMI-193	383.45910	spiramide		chebi:35618		wikipedia	Spiramide;	;lincs	LSM-4124;	;formula	C22H26FN3O2;	;cas	510-74-7;	;patent	US3238216;	;pmid	11124389	4474849	4776656	19875674	17965538;	;reaxys	631679
chebi:57566				dCMP(2-)		Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)n1	InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p-2/t5-,6+,8+/m0/s1	C9H12N3O7P	2'-deoxy-5'-O-phosphonatocytidine	dCMP dianion	dCMP	305.18120	NCMVOABPESMRCP-SHYZEUOFSA-L	2'-deoxycytosine 5'-monophosphate(2-)				beilstein	4271949;	;gmelin	538196;	;formula	C9H12N3O7P
chebi:50031				alpha-thujene		136.23404	CC(C)C12CC=C(C)C1C2	InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3	alpha-thuiene	5-isopropyl-2-methylbicyclo[3.1.0]hex-2-ene	alpha-Thujen	origanene	2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene	2-methyl-5-(1-methylethyl)-bicyclo[3.1.0]hex-2-ene	KQAZVFVOEIRWHN-UHFFFAOYSA-N	C10H16		chebi:50030		cas	2867-05-2;	;formula	C10H16
chebi:9034				Sarmentosin epoxide		Sarmentosin epoxide	OC[C@H]1O[C@@H](OCC2OC2(CO)C#N)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C11H17NO8/c12-3-11(4-14)6(20-11)2-18-10-9(17)8(16)7(15)5(1-13)19-10/h5-10,13-17H,1-2,4H2/t5-,6?,7-,8+,9-,10-,11?/m1/s1	MGWCXJDKHMCXRL-YMGPVYFXSA-N	C11H17NO8	291.255				cas	81907-02-0;	;kegg	C08341;	;knapsack	C00001456;	;formula	C11H17NO8
chebi:61848				[3)-beta-D-ribosyl-(1->1)-D-ribitol-5-P-(O->]n		poly-3-beta-D-ribose-(1,1)-D-ribitol-5-phosphate	C11H22O11P	PRP	361.25950				pmid	9076509;	;formula	C11H22O11P
chebi:92953				6-hydroxy-5-methoxy-7-(4-methoxyphenyl)-2,2-dimethyl-8-pyrano[3,2-g][1]benzopyranone		MBZKDBQDALOSRP-UHFFFAOYSA-N	C22H20O6	CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=C(C(=O)O3)C4=CC=C(C=C4)OC)O)C	InChI=1S/C22H20O6/c1-22(2)10-9-14-15(28-22)11-16-18(20(14)26-4)19(23)17(21(24)27-16)12-5-7-13(25-3)8-6-12/h5-11,23H,1-4H3	380.391				lincs	LSM-3210;	;formula	C22H20O6
chebi:120059				2-[[6-methyl-4-oxo-5-(phenylmethyl)-1H-pyrimidin-2-yl]thio]hexanoic acid		C18H22N2O3S	346.446	CCCCC(C(=O)O)SC1=NC(=O)C(=C(N1)C)CC2=CC=CC=C2	CQKPUBAOCCCNJW-UHFFFAOYSA-N	InChI=1S/C18H22N2O3S/c1-3-4-10-15(17(22)23)24-18-19-12(2)14(16(21)20-18)11-13-8-6-5-7-9-13/h5-9,15H,3-4,10-11H2,1-2H3,(H,22,23)(H,19,20,21)		chebi:59554		lincs	LSM-31502;	;formula	C18H22N2O3S
chebi:131608				Cys-Cys		224.303	H-L-Cys-L-Cys-OH	cysteinylcysteine	L-Cys-L-Cys	OABOXRPGTFRBFZ-IMJSIDKUSA-N	L-cysteinyl-L-cysteine	H-Cys-Cys-OH	C6H12N2O3S2	InChI=1S/C6H12N2O3S2/c7-3(1-12)5(9)8-4(2-13)6(10)11/h3-4,12-13H,1-2,7H2,(H,8,9)(H,10,11)/t3-,4-/m0/s1	C([C@H](CS)N)(=O)N[C@H](C(=O)O)CS		chebi:46761		cas	18048-87-8;	;reaxys	1727378;	;formula	C6H12N2O3S2
chebi:62936				homomethioninate		2-amino-5-(methylsulfanyl)pentanoate	162.23000	5-(methylsulfanyl)norvalinate	SFSJZXMDTNDWIX-UHFFFAOYSA-M	homomethionine anion	InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/p-1	CSCCCC(N)C([O-])=O	C6H12NO2S		chebi:63470	chebi:33558		formula	C6H12NO2S
chebi:59869				L-alpha-amino acid zwitterion		C2H4NO2R	[NH3+][C@@H]([*])C([O-])=O	L-alpha-amino acid zwitterions	an L-amino acid		chebi:78608		formula	C2H4NO2R
chebi:116454				N-[[(2,4-dimethyl-8-quinolinyl)amino]-sulfanylidenemethyl]-4-methylbenzamide		InChI=1S/C20H19N3OS/c1-12-7-9-15(10-8-12)19(24)23-20(25)22-17-6-4-5-16-13(2)11-14(3)21-18(16)17/h4-11H,1-3H3,(H2,22,23,24,25)	BQMKEWNYLUXDKI-UHFFFAOYSA-N	C20H19N3OS	349.451	CC1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=CC3=C2N=C(C=C3C)C				lincs	LSM-27908;	;formula	C20H19N3OS
chebi:59000				2,4-dinitroiodobenzene		FXMKXMJLXRTQSW-UHFFFAOYSA-N	InChI=1S/C6H3IN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H	C6H3IN2O4	1-iodo-2,4-dinitrobenzene	[O-][N+](=O)c1ccc(I)c(c1)[N+]([O-])=O	4-iodo-1,3-dintrobenzene	2,4-dinitro-1-iodobenzene	294.00350	6-iodo-1,3-dintrobenzene				beilstein	1113584;	;cas	709-49-9;	;pmid	11857676	9062745	15717317	17293503	9679685;	;formula	C6H3IN2O4;	;reaxys	1113584
chebi:65627				3beta-[(O-beta-D-glucopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy]-17alphahydroxy-16beta-[(O-(3-O-3,4-dimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one		[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](OC(=O)c4ccc(OC)c(OC)c4)[C@H]3O)[C@H]2OC(C)=O)[C@]1(O)[C@@H](C)C(=O)CCC(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	(3beta,16beta,20R)-16-({2-O-acetyl-3-O-[3-O-(3,4-dimethoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-en-3-yl beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside	InChI=1S/C66H100O31/c1-27(2)9-13-36(70)28(3)66(83)44(94-63-57(89-29(4)69)55(38(72)25-87-63)96-60-53(81)54(37(71)24-86-60)95-58(82)30-10-14-39(84-7)40(19-30)85-8)21-35-33-12-11-31-20-32(15-17-64(31,5)34(33)16-18-65(35,66)6)90-61-50(78)48(76)46(74)43(93-61)26-88-59-52(80)49(77)56(42(23-68)92-59)97-62-51(79)47(75)45(73)41(22-67)91-62/h10-11,14,19,27-28,32-35,37-38,41-57,59-63,67-68,71-81,83H,9,12-13,15-18,20-26H2,1-8H3/t28-,32-,33+,34-,35-,37+,38-,41+,42+,43+,44-,45+,46+,47-,48-,49+,50+,51+,52+,53+,54-,55-,56+,57+,59+,60-,61+,62-,63-,64-,65-,66+/m0/s1	C66H100O31	UJEXDLZOPXHXKV-KFZCPWQCSA-N	1389.48160		chebi:22798	chebi:36054	chebi:47622		pmid	12398536;	;formula	C66H100O31
chebi:95030				N-(3-pyridinyl)-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-1-piperidinecarboxamide		InChI=1S/C24H23F3N4O2/c25-24(26,27)19-6-7-22(29-15-19)33-21-5-1-3-18(14-21)13-17-8-11-31(12-9-17)23(32)30-20-4-2-10-28-16-20/h1-7,10,14-17H,8-9,11-13H2,(H,30,32)	456.461	C24H23F3N4O2	NBOJHRYUGLRASX-UHFFFAOYSA-N	C1CN(CCC1CC2=CC(=CC=C2)OC3=NC=C(C=C3)C(F)(F)F)C(=O)NC4=CN=CC=C4				lincs	LSM-6265;	;formula	C24H23F3N4O2
chebi:97363				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propanoyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		OTFQVXLKCTXKNS-GLDPYIMESA-N	C27H35N3O5	InChI=1S/C27H35N3O5/c1-6-25(31)30-15-18(2)24(34-5)16-29(4)27(33)22-13-12-21(14-23(22)35-17-19(30)3)28-26(32)20-10-8-7-9-11-20/h7-14,18-19,24H,6,15-17H2,1-5H3,(H,28,32)/t18-,19+,24-/m0/s1	CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)OC[C@H]1C)C)OC)C	481.585		chebi:24995		lincs	LSM-8742;	;formula	C27H35N3O5
chebi:101792				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-[(1-methyl-4-imidazolyl)sulfonyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester		CN1C=C(N=C1)S(=O)(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)OC)O	403.452	HDTRYUIMSWCRLO-DGAVXFQQSA-N	InChI=1S/C16H25N3O7S/c1-18-7-15(17-10-18)27(22,23)19-6-11(20)8-25-9-14-13(19)4-3-12(26-14)5-16(21)24-2/h7,10-14,20H,3-6,8-9H2,1-2H3/t11-,12+,13+,14-/m0/s1	C16H25N3O7S		chebi:38307		lincs	LSM-13154;	;formula	C16H25N3O7S
chebi:58116				5-methyl-5,6,7,8-tetrahydromethanopterin(3-)		SWBKYDXMQNCIAW-ZQPYBXQSSA-K	787.68540	1-(4-{(1R)-1-[(6S,7S)-2-amino-5,7-dimethyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-[5-O-({[(1S)-1,3-dicarboxylatopropyl]oxy}phosphinato)-alpha-D-ribofuranosyl]-D-ribitol	C31H44N6O16P	5-methyl-5,6,7,8-tetrahydromethanopterin	5-methyl-5,6,7,8-tetrahydromethanopterin trianion	[H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C	InChI=1S/C31H47N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,34,35,36,45)/p-3/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1		chebi:28965		formula	C31H44N6O16P
chebi:37180				tetrahydridosulfur		sulfurane	InChI=1S/H4S/h1H4	WNDHBMUTTTWRJA-UHFFFAOYSA-N	tetrahydridosulfur	H4S	36.09776	[H]S([H])([H])[H]	lambda(4)-sulfane				gmelin	308;	;formula	H4S
chebi:68828				1-deoxy-3-dehydrosphinganine(1+)		1-deoxy-3-dehydrosphinganine	InChI=1S/C18H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h17H,3-16,19H2,1-2H3/p+1/t17-/m0/s1	C18H38NO	284.50040	HNOAUFBMSISHIO-KRWDZBQOSA-O	(2S)-3-oxooctadecan-2-aminium	CCCCCCCCCCCCCCCC(=O)[C@H](C)[NH3+]				formula	C18H38NO
chebi:16063		chebi:14315	chebi:24283	chebi:5419		limonin 17-beta-D-glucoside		FYIKIBQJAJRKQM-WNCNYDOCSA-N	C32H42O14	(3'S,4aS,6aR,8aR,9R,10S,12aR,12bR)-10-[(R)-furan-3-yl(beta-D-glucopyranosyloxy)methyl]-6,6,8a,10-tetramethyl-3,8-dioxodecahydro-3H,6H-spiro[naphtho[1',2':3,4]furo[3,2-c]pyran-9,2'-oxirane]-3'-carboxylic acid	650.66748	[H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@](C)([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]4(O[C@@H]4C(O)=O)[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2	Limonin 17-beta-D-glucopyranoside	Limonin 17-beta-D-glucoside	Glucosyl-limonin	beta-D-glucosyl-limonin	InChI=1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30+,31-,32-/m1/s1		chebi:22798		cas	123564-61-4;	;beilstein	4899426;	;kegg	C06740;	;formula	C32H42O14
chebi:60359				(R)-ethotoin		C11H12N2O2	(-)-ethotoin	CCN1C(=O)N[C@@H](C1=O)c1ccccc1	(5R)-3-ethyl-5-phenylimidazolidine-2,4-dione	(5R)-3-ethyl-5-phenylhydantoin	SZQIFWWUIBRPBZ-SECBINFHSA-N	InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)/t9-/m1/s1	(R)-(-)-ethotoin	204.22520		chebi:4888		pmid	1350205;	;formula	C11H12N2O2
chebi:72647				14-HDoHE		(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoic acid	344.489	C(C(O)=O)C/C=C\\C/C=C\\C\\C=C/C=C/C(C/C=C\\C/C=C\\CC)O	InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+	C22H32O3	ZNEBXONKCYFJAF-BGKMTWLOSA-N	(+/-)-14-hydroxy-4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoic acid	(+/-)-14-HDoHE		chebi:72790		pmid	25586183;	;formula	C22H32O3;	;lipid_maps_instance	LMFA04000030
chebi:103944				1-(2-tert-butylphenoxy)-3-[4-(2-pyridinyl)-1-piperazinyl]-2-propanol		CC(C)(C)C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC=CC=N3)O	369.501	C22H31N3O2	YENLLNJHGZJVBY-UHFFFAOYSA-N	InChI=1S/C22H31N3O2/c1-22(2,3)19-8-4-5-9-20(19)27-17-18(26)16-24-12-14-25(15-13-24)21-10-6-7-11-23-21/h4-11,18,26H,12-17H2,1-3H3				lincs	LSM-15297;	;formula	C22H31N3O2
chebi:125627				2-(1-methyl-3-indolyl)ethanamine		CN1C=C(C2=CC=CC=C21)CCN	174.243	InChI=1S/C11H14N2/c1-13-8-9(6-7-12)10-4-2-3-5-11(10)13/h2-5,8H,6-7,12H2,1H3	C11H14N2	CAAGZPJPCKMFBD-UHFFFAOYSA-N				lincs	LSM-37182;	;formula	C11H14N2
chebi:17939		chebi:14970	chebi:26402	chebi:45182	chebi:8641		puromycin		puromycin	Puromycin	puromycinum	COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1	3'-deoxy-N,N-dimethyl-3'-(O-methyl-L-tyrosinamido)adenosine	Achromycin	RXWNCPJZOCPEPQ-NVWDDTSBSA-N	puromycine	puromicina	471.50984	9-{3-deoxy-3-[(O-methyl-L-tyrosyl)amino]-beta-D-xylofuranosyl}-N,N-dimethyl-9H-purin-6-amine	3'-[[(2S)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3'-deoxy-N,N-diemthyladenosine	(S)-3'-((2-Amino-3-(4-methoxyphenyl)-1-oxopropyl)amino)-3'-deoxy-N,N-dimethyladenosine	InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1	C22H29N7O5	3'-(L-alpha-Amino-p-methoxyhydrocinnamamido)-3'-deoxy-N,N-dimethyladenosine		chebi:26404		wikipedia	Puromycin;	;lincs	LSM-2788;	;kegg	C01610	D05653;	;formula	C22H29N7O5;	;cas	53-79-2;	;drugbank	DB08437;	;pmid	13945541	323854	15843471	18322149;	;knapsack	C00001507;	;reaxys	70234
chebi:113914				N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		535.632	C30H37N3O6	QMNGWUQFDFUPIZ-FYQCMVGJSA-N	InChI=1S/C30H37N3O6/c1-20-17-33(21(2)19-34)30(36)26-15-23(9-8-22-6-5-7-25(14-22)37-4)16-31-28(26)39-27(20)18-32(3)29(35)24-10-12-38-13-11-24/h5-7,14-16,20-21,24,27,34H,10-13,17-19H2,1-4H3/t20-,21+,27+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO		chebi:51683		lincs	LSM-25346;	;formula	C30H37N3O6
chebi:97428				3-fluoro-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		479.567	FAXXRWNSKSYYIM-VVBPWWLESA-N	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C	C23H30FN3O5S	InChI=1S/C23H30FN3O5S/c1-15-12-25-16(2)14-32-21-9-8-18(11-20(21)23(28)27(3)13-22(15)31-4)26-33(29,30)19-7-5-6-17(24)10-19/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16+,22+/m1/s1		chebi:24995		lincs	LSM-8807;	;formula	C23H30FN3O5S
chebi:25470				naphthalenedisulfonate		naphthalenedisulfonates	naphthalene disulfonates		chebi:25478		
chebi:99085				LSM-10464		YDHXSWOLXDIZHC-QZWSAVPRSA-N	C25H35N3O6	C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C)OC	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21-,22+,23+/m0/s1	473.563		chebi:24995		lincs	LSM-10464;	;formula	C25H35N3O6
chebi:123711				4-[[[(2S,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid		AULWKOGNKWVKDZ-HHJKRLRDSA-N	483.601	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@@H](C)CO	C27H37N3O5	InChI=1S/C27H37N3O5/c1-18-14-30(19(2)17-31)26(32)13-22-12-23(28(3)4)10-11-24(22)35-25(18)16-29(5)15-20-6-8-21(9-7-20)27(33)34/h6-12,18-19,25,31H,13-17H2,1-5H3,(H,33,34)/t18-,19+,25-/m1/s1		chebi:22723		lincs	LSM-35153;	;formula	C27H37N3O5
chebi:107629				2-[(phenylmethyl)amino]-5-(phenylmethylene)-4-thiazolone		InChI=1S/C17H14N2OS/c20-16-15(11-13-7-3-1-4-8-13)21-17(19-16)18-12-14-9-5-2-6-10-14/h1-11H,12H2,(H,18,19,20)	294.373	C17H14N2OS	LVKAALLVKHHHGN-UHFFFAOYSA-N	C1=CC=C(C=C1)CNC2=NC(=O)C(=CC3=CC=CC=C3)S2		chebi:18000		lincs	LSM-18985;	;formula	C17H14N2OS
chebi:67515				gardfloramine		WMCCCBHUPACQNU-ZBSVUBPESA-N	C22H24N2O5	[H][C@]12C[C@]34C(OC[C@@]1([H])[C@]1([H])C[C@]3([H])N2C\\C1=C/COC)=Nc1cc2OCOc2c(OC)c41	396.43640	InChI=1S/C22H24N2O5/c1-25-4-3-11-8-24-15-7-22-17(24)5-12(11)13(15)9-27-21(22)23-14-6-16-19(29-10-28-16)20(26-2)18(14)22/h3,6,12-13,15,17H,4-5,7-10H2,1-2H3/b11-3+/t12-,13-,15-,17-,22-/m0/s1				chemspider	10252030;	;pmid	21425787;	;formula	C22H24N2O5
chebi:58277				dehydro-D-arabinono-1,4-lactone(1-)		dehydro-D-arabinono-1,4-lactone	145.09020	C5H5O5	ZZZCUOFIHGPKAK-UWTATZPHSA-M	(2R)-4-hydroxy-2-(hydroxymethyl)-5-oxo-2,5-dihydrofuran-3-olate	D-erythro-ascorbate	OC[C@H]1OC(=O)C(O)=C1[O-]	InChI=1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/p-1/t2-/m1/s1	dehydro-D-arabinono-1,4-lactone anion				pmid	20815349;	;formula	C5H5O5;	;metacyc	CPD-1789
chebi:120955				2-methylpropanoic acid [3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] ester		285.298	CC(C)C(=O)OCC(=O)C(C#N)C1=NC2=CC=CC=C2N1	SFHWUEJKFVGRGR-UHFFFAOYSA-N	InChI=1S/C15H15N3O3/c1-9(2)15(20)21-8-13(19)10(7-16)14-17-11-5-3-4-6-12(11)18-14/h3-6,9-10H,8H2,1-2H3,(H,17,18)	C15H15N3O3				lincs	LSM-32398;	;formula	C15H15N3O3
chebi:6024				Isolycopsamine		C15H25NO5	Isolycopsamine	OMMHYUSJYAJBDU-BPGGGUHBSA-N	InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)18)14(19)21-12-5-7-16-6-4-11(8-17)13(12)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15-/m1/s1	299.363	CC(C)[C@@](O)([C@@H](C)O)C(=O)O[C@@H]1CCN2CC=C(CO)[C@H]12				cas	6224-43-7;	;kegg	C10336;	;knapsack	C00002095;	;formula	C15H25NO5
chebi:95539				4-[(4R,5R)-5-[[[cyclobutyl(oxo)methyl]-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@H]1CN(C)C(=O)C4CCC4)[C@@H](C)CO	SWUCWXMCDNCWDY-GOHWNWGWSA-N	C29H39N3O6S	InChI=1S/C29H39N3O6S/c1-19-16-32(20(2)18-33)39(36,37)27-14-13-24(21-9-11-23(12-10-21)28(34)30(3)4)15-25(27)38-26(19)17-31(5)29(35)22-7-6-8-22/h9-15,19-20,22,26,33H,6-8,16-18H2,1-5H3/t19-,20+,26+/m1/s1	557.704		chebi:22702		lincs	LSM-6918;	;formula	C29H39N3O6S
chebi:94964				2-amino-3-phenylmethoxybutanedioic acid		C1=CC=C(C=C1)COC(C(C(=O)O)N)C(=O)O	InChI=1S/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)	BYOBCYXURWDEDS-UHFFFAOYSA-N	C11H13NO5	239.225				lincs	LSM-6183;	;formula	C11H13NO5
chebi:57792				1-deoxy-D-xylulose 5-phosphate(2-)		212.09450	1-deoxy-D-xylulose 5-phosphate dianion	C5H9O7P	InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/p-2/t4-,5-/m1/s1	1-deoxy-5-O-phosphonato-D-xylulose	CC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O	AJPADPZSRRUGHI-RFZPGFLSSA-L	1-deoxy-D-xylulose 5-phosphate				beilstein	11127452;	;formula	C5H9O7P
chebi:88441				9(10)-EpODE		a-9(10)-EpODE	9(10)-Epoxy-12Z,15Z-octadecadienoate	294.430	InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,16-17H,2,5-6,8-9,11-15H2,1H3,(H,19,20)/b4-3-,10-7-	JTEGNNHWOIJBJZ-ZJSQCTGTSA-N	CC/C=C\\C/C=C\\CC1C(CCCCCCCC(O)=O)O1	9(10)-Epoxy-12Z,15Z-octadecadienoic acid	C18H30O3	8-{3-[(2Z,5Z)-octa-2,5-dien-1-yl]oxiran-2-yl}octanoic acid	alpha-9(10)-EpODE		chebi:61498		hmdb	HMDB10220;	;pmid	18953024;	;formula	C18H30O3
chebi:86453				3-cyano-4-phenyl-6-(3-bromo-6-hydroxyphenyl)-2-pyridone		Oc1ccc(Br)cc1-c1cc(-c2ccccc2)c(C#N)c(=O)[nH]1	InChI=1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23)	PIM1i	TCS PIM-11	367.19600	6-(5-bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1,2-dihydropyridine-3-carbonitrile	C18H11BrN2O2	SVSYJTYGPLVUOZ-UHFFFAOYSA-N		chebi:18379		reaxys	10696363;	;formula	C18H11BrN2O2;	;pmid	25096571
chebi:52790				Alexa Fluor 480(3-)		2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzene-1,4-dicarboxylate	531.44900	OWJHMOVSIFSCKQ-UHFFFAOYSA-K	InChI=1S/C21H14N2O11S2/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33)/p-3	Nc1ccc2c(-c3cc(ccc3C([O-])=O)C([O-])=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O	C21H11N2O11S2		chebi:33554		formula	C21H11N2O11S2
chebi:75443				1-butyryl-2-oleoyl-sn-glycerol		(2S)-1-(butanoyloxy)-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate	C25H46O5	DG (4:0/18:1(9Z)/0:0)	1-butyryl-2-(9Z)-octadecenoyl-sn-glycerol	KSOVALZHNUYBPU-DGVDTQEHSA-N	426.62970	InChI=1S/C25H46O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(28)30-23(21-26)22-29-24(27)19-4-2/h11-12,23,26H,3-10,13-22H2,1-2H3/b12-11-/t23-/m0/s1	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC		chebi:50477	chebi:17815		formula	C25H46O5
chebi:104619				N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		XXBVUIDNUVBELT-VQSVPOMMSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3	616.876	InChI=1S/C35H60N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h17-18,21,26-29,33,40H,7-16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27+,28+,33+/m1/s1	C35H60N4O5		chebi:24995		lincs	LSM-15982;	;formula	C35H60N4O5
chebi:68997				dysolenticin A		488.69910	C30H48O5	HEMYFRUQBYQMQP-VWXWZJPTSA-N	InChI=1S/C30H48O5/c1-25(2)22-9-8-21-20(27(22,5)13-12-23(25)31)11-15-28(6)19(10-14-29(21,28)7)18-16-30(34,26(3,4)33)24(32)35-17-18/h8,18-20,22-23,31,33-34H,9-17H2,1-7H3/t18?,19-,20-,22-,23+,27+,28-,29+,30+/m0/s1	CC(C)(O)[C@@]1(O)CC(COC1=O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C		chebi:18946		pmid	21954912;	;formula	C30H48O5;	;reaxys	22011339
chebi:132304				3-[(2-aminoethyl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		InChI=1S/C9H14N2O3S/c10-1-2-15-6-3-5-4-7(12)11(5)8(6)9(13)14/h5-6,8H,1-4,10H2,(H,13,14)	C9H14N2O3S	WSFRFSBEAWNRAE-UHFFFAOYSA-N	3-[(2-aminoethyl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	230.285	3-(2-aminoethylthio)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	C1C(N2C1CC(C2C(O)=O)SCCN)=O		chebi:22327	chebi:35627	chebi:25384		formula	C9H14N2O3S
chebi:120207				2-[(2S,3S,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		448.510	KEJHSICNFQEVJK-WUHBCXKYSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	C22H25FN2O5S	InChI=1S/C22H25FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-12,15,18,20-21,25-26H,13-14H2,1H3,(H,24,27)/t15-,18+,20+,21-/m1/s1		chebi:35358		lincs	LSM-31650;	;formula	C22H25FN2O5S
chebi:33090				picene		beta,beta-binaphthyleneethene	278.34656	C22H14	InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H	Benzo[a]chrysene	3,4-benzchrysene	picene	c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc12	1,2:7,8-dibenzophenanthrene	GBROPGWFBFCKAG-UHFFFAOYSA-N				wikipedia	Picene;	;beilstein	1912414;	;kegg	C19500;	;formula	C22H14;	;cas	213-46-7;	;reaxys	1912414
chebi:84854				2-hydroxyheptadecanoic acid		C17H34O3	CCCCCCCCCCCCCCCC(O)C(O)=O	KUZABABLVHWUGR-UHFFFAOYSA-N	2-hydroxymargaric acid	InChI=1S/C17H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(18)17(19)20/h16,18H,2-15H2,1H3,(H,19,20)	2-hydroxyheptadecanoic acid	286.45010		chebi:10283		cas	25022-78-0;	;lipid_maps_instance	LMFA01050052;	;pmid	5685991;	;formula	C17H34O3;	;reaxys	1786816
chebi:42070				\{(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yloxy]tetrahydrofuran-2-yl\}methyl nonanoate		GCKKEFVHVGTJPT-PZOSHJPSSA-N	[H]OC([H])([H])[C@@]1(O[C@@]2([H])O[C@@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]	496.54580	InChI=1S/C22H40O12/c1-3-4-5-6-7-8-9-10-14(24)31-11-13-15(25)19(29)22(12-23,33-13)34-21-18(28)16(26)17(27)20(30-2)32-21/h13,15-21,23,25-29H,3-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,20-,21-,22+/m1/s1	C22H40O12	[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl]oxy}tetrahydrofuran-2-yl]methyl decanoate (non-preferred name)	((2R,3S,4S,5S)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)-5-((2R,3S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHOXY-TETRAHYDRO-2H-PYRAN-2-YLOXY)-TETRAHYDROFURAN-2-YL)METHYL NONANOATE		chebi:35748		pdbechem	DSU;	;formula	C22H40O12
chebi:83374				poly-cis-polyprenyl diphosphate(3-)		(C5H8)nHO7P2	0.0	polycis-polyprenyl diphosphate				metacyc	POLY-CIS-POLYPRENYL-DIPHOSPHATE;	;formula	(C5H8)nHO7P2
chebi:91900				2-[4-[(2R)-2-[(3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]-2,6-dioxo-1-piperidinyl]acetic acid ethyl ester		C19H29NO6	InChI=1S/C19H29NO6/c1-4-26-18(24)10-20-16(22)8-13(9-17(20)23)7-15(21)14-6-11(2)5-12(3)19(14)25/h11-15,21H,4-10H2,1-3H3/t11-,12-,14?,15+/m0/s1	KWCVNASRVVSXHH-LYUYJPIDSA-N	CCOC(=O)CN1C(=O)CC(CC1=O)C[C@H](C2C[C@H](C[C@@H](C2=O)C)C)O	367.437		chebi:46874		lincs	LSM-1836;	;formula	C19H29NO6
chebi:90834				IPQVWRDWFKLP		L-isoleucyl-L-prolyl-L-glutaminyl-L-valyl-L-tryptophyl-L-arginyl-L-alpha-aspartyl-L-tryptophyl-L-phenylalanyl-L-lysyl-L-leucyl-L-proline	C79H113N19O16	1584.863	C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)CC(C)C)=O)CCCCN)=O)CC=2C=CC=CC2)=O)CC3=CNC4=C3C=CC=C4)CC(=O)O)=O)CCCNC(=N)N)=O)CC5=CNC6=C5C=CC=C6)=O)C(C)C)([C@H](CCC(=O)N)NC(=O)[C@H]7N(CCC7)C([C@@H](N)C(CC)C)=O)=O	JVNFULBJTMEXGY-AEZLTPMFSA-N	InChI=1S/C79H113N19O16/c1-7-45(6)65(82)77(112)97-34-18-28-61(97)74(109)90-55(30-31-63(81)99)69(104)96-66(44(4)5)75(110)94-58(39-48-42-87-52-25-14-12-23-50(48)52)71(106)89-54(27-17-33-85-79(83)84)67(102)93-59(40-64(100)101)73(108)92-57(38-47-41-86-51-24-13-11-22-49(47)51)72(107)91-56(37-46-20-9-8-10-21-46)70(105)88-53(26-15-16-32-80)68(103)95-60(36-43(2)3)76(111)98-35-19-29-62(98)78(113)114/h8-14,20-25,41-45,53-62,65-66,86-87H,7,15-19,26-40,80,82H2,1-6H3,(H2,81,99)(H,88,105)(H,89,106)(H,90,109)(H,91,107)(H,92,108)(H,93,102)(H,94,110)(H,95,103)(H,96,104)(H,100,101)(H,113,114)(H4,83,84,85)/t45?,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,65-,66-/m0/s1	Ile-Pro-Gln-Val-Trp-Arg-Asp-Trp-Phe-Lys-Leu-Pro	L-Ile-L-Pro-L-Gln-L-Val-L-Trp-L-Arg-L-Asp-L-Trp-L-Phe-L-Lys-L-Leu-L-Pro		chebi:15841		pmid	26405107;	;formula	C79H113N19O16
chebi:3932				cryptopleurine		COc1ccc2c3CN4CCCC[C@@H]4Cc3c3cc(OC)c(OC)cc3c2c1	InChI=1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m1/s1	(14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline	RSHYSOGXGSUUIJ-OAHLLOKOSA-N	11,12,13,14,14a,15-Hexahydro-2,3,6-trimethoxy-9H-phenanthro(9,10-b)quinolizine	C24H27NO3	377.47610		chebi:35618		kegg	C10586;	;formula	C24H27NO3;	;cas	482-22-4;	;pmid	4341628	22768286	560858	20843097	791357	24357989	17523674;	;knapsack	C00002331;	;reaxys	1555200
chebi:119052				2-[(2S,3S,6S)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		448.510	KEJHSICNFQEVJK-DZLUEKEQSA-N	C22H25FN2O5S	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	InChI=1S/C22H25FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-12,15,18,20-21,25-26H,13-14H2,1H3,(H,24,27)/t15-,18+,20-,21+/m0/s1		chebi:35358		lincs	LSM-30501;	;formula	C22H25FN2O5S
chebi:64966				3-dehydro-4-carboxyzymosterol		3-oxo-5alpha-cholesta-8,24-diene-4-carboxylic acid	(5alpha)-4-carboxycholesta-8,24-dien-3-one	426.63130	[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2C(O)=O	(5alpha)-3-oxocholesta-8,24-diene-4-carboxylic acid	4-carboxy-5alpha-cholesta-8(9),24-dien-3-one	C28H42O3	HJQQRBBWPSGDGS-UEZNEYGDSA-N	InChI=1S/C28H42O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23,25H,6,8-16H2,1-5H3,(H,30,31)/t18-,20-,21+,23+,25?,27-,28-/m1/s1		chebi:47788		formula	C28H42O3
chebi:53589				poly(2-methyl-2-oxazoline) macromolecule		poly(2-methyl-2-oxazoline)	omega-hydroxypoly[(acetylimino)ethylene]	HO(C4H7NO)n				beilstein	9548233	9473760	9548234;	;formula	HO(C4H7NO)n
chebi:52923				texas red DHPE(1-)		C68H101N3O14PS2	1279.64500	5-({[7-(hexadecanoyloxy)-4,4-dioxido-10-oxo-3,5,9-trioxa-4lambda(5)-phosphapentacos-1-yl]amino}sulfonyl)-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate	InChI=1S/C68H102N3O14PS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-62(72)81-50-54(84-63(73)38-28-26-24-22-20-18-16-14-12-10-8-6-4-2)51-83-86(74,75)82-46-41-69-87(76,77)55-39-40-56(61(49-55)88(78,79)80)64-59-47-52-33-29-42-70-44-31-35-57(65(52)70)67(59)85-68-58-36-32-45-71-43-30-34-53(66(58)71)48-60(64)68/h39-40,47-49,54,69H,3-38,41-46,50-51H2,1-2H3,(H-,74,75,78,79,80)/p-1	CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNS(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)OC(=O)CCCCCCCCCCCCCCC	JALOZFRSAHEMML-UHFFFAOYSA-M	texas red DHPE anion		chebi:16038	chebi:33554		formula	C68H101N3O14PS2
chebi:83169				N-acyl homoserine lactone		C5H6NO3R	N-acyl homoserine lactones	[*]C(=O)NC1CCOC1=O	AHLs	N-AHLs		chebi:37581	chebi:29347		wikipedia	N-Acyl_homoserine_lactone;	;formula	C5H6NO3R
chebi:121010				N-(2-methylphenyl)-N'-[[4-oxo-4-(2-pyridinylamino)butan-2-ylidene]amino]oxamide		CC1=CC=CC=C1NC(=O)C(=O)NN=C(C)CC(=O)NC2=CC=CC=N2	InChI=1S/C18H19N5O3/c1-12-7-3-4-8-14(12)20-17(25)18(26)23-22-13(2)11-16(24)21-15-9-5-6-10-19-15/h3-10H,11H2,1-2H3,(H,20,25)(H,23,26)(H,19,21,24)	WEWWHTMQBWVZKB-UHFFFAOYSA-N	C18H19N5O3	353.376		chebi:22475		lincs	LSM-32453;	;formula	C18H19N5O3
chebi:51063				amphetamine sulfate		(+-)-Phenisopropylamine sulfate	InChI=1S/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)	(+-)-alpha-Methylphenethylamine sulfate (2:1)	DL-Amphetamine hydrogen sulfate	bis{1-phenylpropan-2-amine} sulfate	(C9H13N)2.H2SO4	PYHRZPFZZDCOPH-UHFFFAOYSA-N	Amphetamine sulphate	DL-1-Phenyl-2-aminopropane sulfate	(+-)-2-Amino-1-phenylpropane sulfate	Amphetamine sulfate	dl-Phenamine sulfate	Amphamine sulfate	368.49200	Amphetaminium sulfuricum	OS(O)(=O)=O.CC(N)Cc1ccccc1.CC(N)Cc1ccccc1	(+-)-Amphetamine sulfate	phenaminum	Desoxynorephedrine sulfate	Amphetamini sulfas				cas	60-13-9;	;drugbank	DB00182;	;kegg	D02074;	;formula	(C9H13N)2.H2SO4
chebi:130761				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		ZELRDESQNQXQCO-XMERXJNXSA-N	C28H40N4O5	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC)[C@H](C)CO	512.642	InChI=1S/C28H40N4O5/c1-18(2)29-28(35)30-22-9-12-25-24(13-22)27(34)32(20(4)17-33)14-19(3)26(37-25)16-31(5)15-21-7-10-23(36-6)11-8-21/h7-13,18-20,26,33H,14-17H2,1-6H3,(H2,29,30,35)/t19-,20-,26-/m1/s1				lincs	LSM-42310;	;formula	C28H40N4O5
chebi:90078				alpha-linolenoyl-containing glycerolipid		(9Z,12Z,15Z)-octadecatrienoyl-containing glycerolipid	261.423	C18H29OR	C(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)(=O)*		chebi:33308		formula	C18H29OR
chebi:16100		chebi:504	chebi:18889	chebi:11156		1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylic acid		C8H10O4	InChI=1S/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)	CC1=CC=CC(O)C1(O)C(O)=O	1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate	LHEBXDITPBTHSR-UHFFFAOYSA-N	1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylic acid	170.16260		chebi:23468		um-bbd_compid	c0252;	;kegg	C06731;	;formula	C8H10O4
chebi:15743		chebi:22938	chebi:13923	chebi:3233		butanal		Butyral	n-C3H7CHO	Butanaldehyde	1-Butanal	C4H8O	Butyrylaldehyde	Aldeide butirrica	Butanal	Aldehyde butyrique	ZTQSAGDEMFDKMZ-UHFFFAOYSA-N	n-Butyl aldehyde	Butaldehyde	[H]C(=O)CCC	n-Butyraldehyde	butanal	72.10572	InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3	Butyraldehyde	Butal	Butyric aldehyde	butan-1-al	Butyl aldehyde	Butylaldehyde	n-Butanal	Butyraldehyd		chebi:22939		wikipedia	Butanal;	;kegg	C01412;	;hmdb	HMDB03543;	;formula	C4H8O;	;cas	123-72-8;	;reaxys	506061;	;pmid	20833537	16347493;	;metacyc	BUTANAL
chebi:41872				dequalinium		C30H40N4	InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2	456.66430	PCSWXVJAIHCTMO-UHFFFAOYSA-P	Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc12				wikipedia	Dequalinium;	;lincs	LSM-5846;	;formula	C30H40N4;	;cas	6707-58-0;	;reaxys	3741219;	;pdbechem	DEQ
chebi:89580				PC(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))		Phosphatidylcholine(38:5)	GPCho(18:2n6/20:3n6)	Lecithin	PC(18:2n6/20:3n6)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC aa C38:5	GPCho(38:5)	PC(38:5)	Phosphatidylcholine(18:2/20:3)	1-Linoleoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphocholine	PC(18:2/20:3)	GPCho(18:2w6/20:3w6)	1-Linoleoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphocholine	C46H82NO8P	SMIXWIPQRZURJV-GMLOEBGYSA-N	GPCho(18:2/20:3)	Phosphatidylcholine(18:2n6/20:3n6)	(2-{[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(18:2w6/20:3w6)	808.121	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-25,27,44H,6-13,18-19,23,26,28-43H2,1-5H3/b16-14-,17-15-,22-20-,24-21-,27-25-/t44-/m1/s1	PC(18:2w6/20:3w6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08146;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO8P;	;pmid	24023812
chebi:99336				N-[(4R,7S,8R)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C27H35F2N3O5	519.582	InChI=1S/C27H35F2N3O5/c1-17-12-32(13-19-10-20(28)6-8-23(19)29)18(2)15-37-24-9-7-21(30-26(33)16-35-4)11-22(24)27(34)31(3)14-25(17)36-5/h6-11,17-18,25H,12-16H2,1-5H3,(H,30,33)/t17-,18+,25-/m0/s1	ZVOSTPFCAQQCID-ATLLOTDBSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=C(C=CC(=C3)F)F		chebi:24995		lincs	LSM-10715;	;formula	C27H35F2N3O5
chebi:110667				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		454.563	BIISFJSDUGYLNA-GGUMNFRJSA-N	C25H34N4O4	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=NC=C3	InChI=1S/C25H34N4O4/c1-17-13-29(14-20-8-10-26-11-9-20)18(2)16-33-23-12-21(27-19(3)30)6-7-22(23)25(31)28(4)15-24(17)32-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,27,30)/t17-,18-,24+/m1/s1		chebi:24995		lincs	LSM-22112;	;formula	C25H34N4O4
chebi:120024				N-[2,5-diethoxy-4-[[oxo-(3,4,5-trimethoxyphenyl)methyl]amino]phenyl]-2-furancarboxamide		484.499	CCOC1=CC(=C(C=C1NC(=O)C2=CC(=C(C(=C2)OC)OC)OC)OCC)NC(=O)C3=CC=CO3	InChI=1S/C25H28N2O8/c1-6-33-19-14-17(27-25(29)18-9-8-10-35-18)20(34-7-2)13-16(19)26-24(28)15-11-21(30-3)23(32-5)22(12-15)31-4/h8-14H,6-7H2,1-5H3,(H,26,28)(H,27,29)	MRGSFNBCDBQOIV-UHFFFAOYSA-N	C25H28N2O8		chebi:22702		lincs	LSM-31467;	;formula	C25H28N2O8
chebi:563586				6-methylcoumarin		160.16930	Cc1ccc2oc(=O)ccc2c1	Methyl coumarin	6-Methylbenzopyrone	6-methyl-2H-1-benzopyran-2-one	InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3	6-Methyl-1,2-benzopyrone	FXFYOPQLGGEACP-UHFFFAOYSA-N	5-Methyl-2-hydroxyphenylpropenoic acid lactone	C10H8O2	6-Methylcoumarinic anhydride	6-Methyl-cis-O-coumarinic lactone	6-methyl-2H-chromen-2-one				cas	92-48-8;	;hmdb	HMDB32394;	;formula	C10H8O2;	;beilstein	4222;	;pmid	9207207	16867823	20702180	743874	16242086	7364969	718225	7398262	4060155;	;reaxys	4222
chebi:109042				2-(2-chloro-6-fluorophenyl)-1-(2,4-dihydroxyphenyl)ethanone		C1=CC(=C(C(=C1)Cl)CC(=O)C2=C(C=C(C=C2)O)O)F	InChI=1S/C14H10ClFO3/c15-11-2-1-3-12(16)10(11)7-14(19)9-5-4-8(17)6-13(9)18/h1-6,17-18H,7H2	ZDTYYXLZABVGDD-UHFFFAOYSA-N	C14H10ClFO3	280.679				lincs	LSM-20440;	;formula	C14H10ClFO3
chebi:43500				3-(5-iodouracil-1-yl)-L-alanine		C7H8IN3O4	AXXYLTBQIQBTES-BYPYZUCNSA-N	InChI=1S/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1	3-(5-iodo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine	[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])n1c([H])c(I)c(=O)n([H])c1=O	2-AMINO-3-(5-IODO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID	325.06071		chebi:83822		pdbechem	IWD;	;formula	C7H8IN3O4
chebi:48372				anilinyl		92.11858	benzenaminyl	anilino radical	phenylamino	InChI=1S/C6H6N/c7-6-4-2-1-3-5-6/h1-5,7H	anilinyl	anilino	HSMPSHPWCOOUJH-UHFFFAOYSA-N	[NH]c1ccccc1	C6H6N				cas	2348-49-4;	;beilstein	1927175;	;gmelin	82394;	;formula	C6H6N
chebi:79993				GW 9662		[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc1ccccc1	InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)	2-Chloro-5-nitrobenzanilide	C13H9ClN2O3	DNTSIBUQMRRYIU-UHFFFAOYSA-N	276.67500		chebi:22702		cas	22978-25-2;	;lincs	LSM-4097;	;kegg	C15627;	;pdbechem	GW9;	;formula	C13H9ClN2O3
chebi:82268				S-Seven		InChI=1S/C14H13Cl2O2PS/c1-2-17-19(20,12-6-4-3-5-7-12)18-14-9-8-11(15)10-13(14)16/h3-10H,2H2,1H3	C14H13Cl2O2PS	CCOP(=S)(Oc1ccc(Cl)cc1Cl)c1ccccc1	347.19700	O-Ethyl O-2,4-dichlorophenyl thionobenzenephosphonate	PNAAEIYEUKNTMO-UHFFFAOYSA-N	EPBP		chebi:23697		cas	3792-59-4;	;kegg	C19148;	;formula	C14H13Cl2O2PS
chebi:58522				precorrin-3B(7-)		C[C@]1(O)c2[nH]c(Cc3[nH]c(\\C=C4/N=C(/C=C5\\N[C@]11OC(=O)C[C@@]1(C)[C@@H]5CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O	887.81810	InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-7/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1	C43H43N4O17	KJHZYYJBHKAUHS-NXWQJPGNSA-G	3,3',3'',3'''-(7S,8S,12S,13S,14R,15S)-2,7,12,18-tetrakis(2-carboxylatoethyl)-3,8,17-tris(carboxylatomethyl)-15-hydroxy-8,13,15-trimethyl-7,8,12,13,14,15,20,24-octahydroporphyrin-13(1),14-carbolactone		chebi:59140		formula	C43H43N4O17
chebi:8309				polymyxin B1		polymycin B	C56H98N16O13	4,10-anhydro{N-[(6R)-6-methyloctanoyl]-L-2,4-diaminobutanoyl-L-threonyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-D-phenylalanyl-L-leucyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-threonine}	polymyxin B1	Polymyxin B(1)	1203.47670	CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O	WQVJHHACXVLGBL-GOVYWFKWSA-N	InChI=1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/t32-,33-,34-,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1		chebi:59062		cas	4135-11-9;	;beilstein	8609638;	;pmid	26803416	1650428	13058849	14212410;	;formula	C56H98N16O13;	;reaxys	9838039
chebi:107333				7-(4-chlorophenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thio]-[1,2,4]triazolo[1,5-a]pyrimidine		C17H8Cl2F3N5S	InChI=1S/C17H8Cl2F3N5S/c18-11-3-1-9(2-4-11)13-5-6-23-15-25-16(26-27(13)15)28-14-12(19)7-10(8-24-14)17(20,21)22/h1-8H	JLLFVMCZYYQSHT-UHFFFAOYSA-N	C1=CC(=CC=C1C2=CC=NC3=NC(=NN23)SC4=C(C=C(C=N4)C(F)(F)F)Cl)Cl	442.247				lincs	LSM-18687;	;formula	C17H8Cl2F3N5S
chebi:77572				tranilast		N-(3,4-Dimethoxycinnamoyl)anthranilic acid	NZHGWWWHIYHZNX-CSKARUKUSA-N	tranilast	2-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}benzoic acid	C18H17NO5	InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+	MK-341	327.33130	Rizaben	MK 341	tranilastum	COc1ccc(\\C=C\\C(=O)Nc2ccccc2C(O)=O)cc1OC		chebi:48470	chebi:23247	chebi:51681		wikipedia	Tranilast;	;pdbechem	D27;	;kegg	D02027;	;formula	C18H17NO5;	;cas	53902-12-8;	;pmid	23821545	24384948	23694807	23715805	24157455	23679559	24389817	24476069	23977380	24389486	24092987	24420060	24143895	23273396	23363021	24475260	24374452	24055688	24377619	24448965	23121382	22753703;	;reaxys	3085768
chebi:131132				(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-8-(3-pyridinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C23H32N4O3/c1-5-9-26(4)14-21-16(2)13-27(17(3)15-28)23(29)20-10-19(12-25-22(20)30-21)18-7-6-8-24-11-18/h6-8,10-12,16-17,21,28H,5,9,13-15H2,1-4H3/t16-,17+,21+/m0/s1	BPESNTJMOWBTKP-CSODHUTKSA-N	C23H32N4O3	412.526	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CN=CC=C3)[C@H](C)CO)C				lincs	LSM-42680;	;formula	C23H32N4O3
chebi:53610				O-[N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosaminyl]-L-serine		[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](OC[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	NeuAc(alpha->6)GalNAc(alpha1->O)Ser	O-[(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-nonulopyranosylonic acid)-(2->6)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl]-L-serine	RMINQIRDFIBNLE-NNRWGFCXSA-N	599.53970	InChI=1S/C22H37N3O16/c1-7(27)24-13-10(29)3-22(21(36)37,41-18(13)15(31)11(30)4-26)39-6-12-16(32)17(33)14(25-8(2)28)20(40-12)38-5-9(23)19(34)35/h9-18,20,26,29-33H,3-6,23H2,1-2H3,(H,24,27)(H,25,28)(H,34,35)(H,36,37)/t9-,10-,11+,12+,13+,14+,15+,16-,17+,18+,20-,22+/m0/s1	C22H37N3O16		chebi:83822		formula	C22H37N3O16
chebi:19717				2-methylthio-N(6)-isopentenyladenine		2-methylthio-N6-(delta2-isopentenyl)adenine		chebi:35666		formula	
chebi:92248				2,6-dibromo-3-[2-(2,4-dichlorophenoxy)ethoxy]pyridine		C13H9Br2Cl2NO2	C1=CC(=C(C=C1Cl)Cl)OCCOC2=C(N=C(C=C2)Br)Br	KMGUBUXDNOMSRM-UHFFFAOYSA-N	441.929	InChI=1S/C13H9Br2Cl2NO2/c14-12-4-3-11(13(15)18-12)20-6-5-19-10-2-1-8(16)7-9(10)17/h1-4,7H,5-6H2		chebi:23697		lincs	LSM-2300;	;formula	C13H9Br2Cl2NO2
chebi:108587				2-(4-oxo-2-propyl-3-pyranyl)acetaldehyde		AOJCEJLTPMUITR-UHFFFAOYSA-N	180.201	C(C1=C(C(=O)C=CO1)CC=O)CC	InChI=1S/C10H12O3/c1-2-3-10-8(4-6-11)9(12)5-7-13-10/h5-7H,2-4H2,1H3	C10H12O3		chebi:17478	chebi:131906		lincs	LSM-19965;	;formula	C10H12O3
chebi:129417				N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-[[3-(4-morpholinyl)-1-oxopropyl]amino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		686.842	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO	InChI=1S/C38H50N6O6/c1-26-22-44(27(2)25-45)37(47)21-30-20-31(40-36(46)14-15-43-16-18-49-19-17-43)12-13-34(30)50-35(26)24-42(3)23-28-8-10-29(11-9-28)38(48)41-33-7-5-4-6-32(33)39/h4-13,20,26-27,35,45H,14-19,21-25,39H2,1-3H3,(H,40,46)(H,41,48)/t26-,27+,35-/m1/s1	WYELLDIHFVYNAJ-FHLNUDKKSA-N	C38H50N6O6		chebi:22702		lincs	LSM-40968;	;formula	C38H50N6O6
chebi:70465				foveolin A		[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@](C)(CCC(O)=O)[C@@H](CC[C@@]21C)C(C)(C)O)[C@]1(C)CC[C@H](O1)C(C)(C)O	ISCNJOCYZXMPDO-YUOZJKDKSA-N	492.73090	C30H52O5	InChI=1S/C30H52O5/c1-25(2,33)21-12-17-29(7)22(27(21,5)15-14-24(31)32)10-9-19-20(11-16-28(19,29)6)30(8)18-13-23(35-30)26(3,4)34/h19-23,33-34H,9-18H2,1-8H3,(H,31,32)/t19-,20+,21+,22-,23+,27+,28-,29-,30+/m1/s1				pmid	20939540;	;formula	C30H52O5
chebi:33500				uranium cation		uranium cation	U	uranium cations		chebi:50558		formula	U
chebi:89152				PI(20:1(11Z)/20:4(5Z,8Z,11Z,14Z))		PI(20:1w9/20:4w6)	PI(20:1/20:4)	PIno(20:1/20:4)	913.167	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	Phosphatidylinositol(20:1n9/20:4n6)	[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(40:5)	InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,24,26,30,32,41,44-49,52-56H,3-11,13,15-16,21-23,25,27-29,31,33-40H2,1-2H3,(H,57,58)/b14-12-,19-17-,20-18-,26-24-,32-30-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	Phosphatidylinositol(20:1w9/20:4w6)	1-Eicosenoyl-2-arachidonoyl-sn-glycero-3-phosphoinositol	PIno(20:1w9/20:4w6)	Phosphatidylinositol(20:1/20:4)	1-(11-Eicosenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(40:5)	PI(20:1n9/20:4n6)	OMVPUSOICJMUBL-BUVZEFISSA-N	PIno(40:5)	PIno(20:1n9/20:4n6)	C49H85O13P		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09873;	;metacyc	Phosphatidylinositols;	;formula	C49H85O13P;	;pmid	20671299
chebi:94876				N-[(3R,9R,10S)-9-[[[anilino(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C36H52N4O6	636.823	InChI=1S/C36H52N4O6/c1-25-22-40(26(2)24-41)35(43)31-21-30(37-34(42)28-14-7-5-8-15-28)18-19-32(31)46-27(3)13-11-12-20-45-33(25)23-39(4)36(44)38-29-16-9-6-10-17-29/h6,9-10,16-19,21,25-28,33,41H,5,7-8,11-15,20,22-24H2,1-4H3,(H,37,42)(H,38,44)/t25-,26+,27+,33-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4	LCGKYSOTAAWDQI-QTLXSIBASA-N		chebi:24995		lincs	LSM-6095;	;formula	C36H52N4O6
chebi:39716				(4R,5S,6S,7R)-1,3-diallyl-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one		406.51738	(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-diprop-2-en-1-yl-1,3-diazepan-2-one	[4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE	C25H30N2O3				pdbechem	216;	;formula	C25H30N2O3
chebi:61200				3-decenoic acid		dec-3-enoic acid	[H]C(CCCCCC)=C([H])CC(O)=O	10:1, n-7	InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h7-8H,2-6,9H2,1H3,(H,11,12)	C10:1, n-7	dec-3-enoic acids	CPVUNKGURQKKKX-UHFFFAOYSA-N	3-Decensaeure	Dec-3-ensaeure	3-decenoic acids	C10H18O2	170.24870		chebi:36003		cas	15469-77-9;	;reaxys	18891630;	;formula	C10H18O2
chebi:27017				desmethyl tocotrienol		InChI=1S/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h9,11,13-15,19,27H,6-8,10,12,16-18H2,1-5H3/b21-11+,22-13+/t26-/m1/s1	C26H38O2	(2R)-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2cc(O)ccc2O1	3,4-dihydro-2-methyl-2-(4,8,12-trimethyltrideca-3'(E),7'(E),11'-trienyl)-2H-1-benzopyran-6-ol	GJJVAFUKOBZPCB-HQLRYZJNSA-N	382.57872				beilstein	8729806;	;pmid	10956081;	;formula	C26H38O2;	;reaxys	8729806
chebi:125416				2-[bis(phenylmethyl)amino]-1-(4-phenylmethoxyphenyl)-1-propanone		435.558	CC(C(=O)C1=CC=C(C=C1)OCC2=CC=CC=C2)N(CC3=CC=CC=C3)CC4=CC=CC=C4	C30H29NO2	ULYXWBYDKCLJFP-UHFFFAOYSA-N	InChI=1S/C30H29NO2/c1-24(31(21-25-11-5-2-6-12-25)22-26-13-7-3-8-14-26)30(32)28-17-19-29(20-18-28)33-23-27-15-9-4-10-16-27/h2-20,24H,21-23H2,1H3		chebi:76224		lincs	LSM-36902;	;formula	C30H29NO2
chebi:78651				N-acylphytosphingosine-1-phosphocholine		C24H50N2O7PR	N-acyl-4-hydroxysphinganine-1-phosphocholine	509.63680	N-acyl-4-hydroxysphinganine-phosphocholine	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O		chebi:64583		formula	C24H50N2O7PR
chebi:69654				22alpha,23alpha-epoxy-solanida-1,4-dien-3-one, (rel)-		[H][C@@]12C[C@H](C)CN3[C@@]4([H])C[C@@]5([H])[C@]6([H])CCC7=CC(=O)C=C[C@]7(C)[C@@]6([H])CC[C@]5(C)[C@@]4([H])[C@H](C)[C@@]13O2	C27H37NO2	UGAJCJIZYPKGTJ-WUOUAPBYSA-N	407.58820	InChI=1S/C27H37NO2/c1-15-11-23-27(30-23)16(2)24-22(28(27)14-15)13-21-19-6-5-17-12-18(29)7-9-25(17,3)20(19)8-10-26(21,24)4/h7,9,12,15-16,19-24H,5-6,8,10-11,13-14H2,1-4H3/t15-,16-,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1		chebi:35789		pmid	21962208;	;formula	C27H37NO2
chebi:58871				3,3'-biflaviolin 2,2'-diolate		Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)C1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O	408.27150	C20H8O10	InChI=1S/C20H10O10/c21-5-1-7-11(9(23)3-5)17(27)13(19(29)15(7)25)14-18(28)12-8(16(26)20(14)30)2-6(22)4-10(12)24/h1-4,21-24,29-30H/p-2	NOKUEYSCIIGRDQ-UHFFFAOYSA-L	3-(6,8-dihydroxy-3-oxido-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-5,7-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-olate	6,6',8,8'-tetrahydroxy-1,1',4,4'-tetraoxo-1,1',4,4'-tetrahydro-2,2'-binaphthalene-3,3'-diolate				formula	C20H8O10
chebi:8917				Rutacridone		FHAGACMCMQYSNX-UHFFFAOYSA-N	CC(=C)C1Cc2c(O1)cc(O)c1c2n(C)c2ccccc2c1=O	307.344	InChI=1S/C19H17NO3/c1-10(2)15-8-12-16(23-15)9-14(21)17-18(12)20(3)13-7-5-4-6-11(13)19(17)22/h4-7,9,15,21H,1,8H2,2-3H3	Rutacridone	C19H17NO3				cas	17948-33-3;	;kegg	C10738;	;knapsack	C00002196;	;formula	C19H17NO3
chebi:130811				[(1S)-2-[(2,5-difluorophenyl)methyl]-1'-ethylsulfonyl-7-methoxy-9-methyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		C25H29F2N3O4S	InChI=1S/C25H29F2N3O4S/c1-4-35(32,33)30-14-25(15-30)13-29(11-16-9-17(26)5-8-20(16)27)22(12-31)24-23(25)19-7-6-18(34-3)10-21(19)28(24)2/h5-10,22,31H,4,11-15H2,1-3H3/t22-/m1/s1	CCS(=O)(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=C(C=CC(=C5)F)F	505.579	HDQJTJFVSRJGIK-JOCHJYFZSA-N				lincs	LSM-42360;	;formula	C25H29F2N3O4S
chebi:128209				4-[4-[(6S,7R,8S)-8-(hydroxymethyl)-2-oxo-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile		CCC(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N	389.448	DEKGAOOYVBFWKT-TXTKFYIRSA-N	InChI=1S/C23H23N3O3/c1-2-21(28)25-12-19-23(20(14-27)26(19)22(29)13-25)18-9-7-17(8-10-18)16-5-3-15(11-24)4-6-16/h3-10,19-20,23,27H,2,12-14H2,1H3/t19-,20-,23-/m1/s1	C23H23N3O3		chebi:18379		lincs	LSM-39764;	;formula	C23H23N3O3
chebi:68527				3-ammonio-3-phenylpropanoate		UJOYFRCOTPUKAK-UHFFFAOYSA-N	3-azaniumyl-3-phenylpropanoate	3-amino-3-phenylpropanoic acid zwitterion	C9H11NO2	165.18910	InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)	[NH3+]C(CC([O-])=O)c1ccccc1	beta-phenylalanine zwitterion				formula	C9H11NO2
chebi:84787				1,2-dipalmitoyl-sn-glycero-3-phosphoethanol(1-)		675.93710	C37H72O8P	(2R)-2,3-bis(hexadecanoyloxy)propyl ethyl phosphate	1,2-dipalmitoylphosphatidylethanol(1-)	1,2-dihexadecanoylphosphatidylethanol(1-)	UYHAERNXVVKSCT-PGUFJCEWSA-M	InChI=1S/C37H73O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-36(38)42-33-35(34-44-46(40,41)43-6-3)45-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h35H,4-34H2,1-3H3,(H,40,41)/p-1/t35-/m1/s1	1,2-dipalmitoyl-sn-phosphatidylethanol(1-)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC)OC(=O)CCCCCCCCCCCCCCC		chebi:84672		reaxys	3779298;	;formula	C37H72O8P
chebi:70171				Chlorajapolide A, (rel)-		260.28510	rel-(1alpha,3alpha,6beta,8beta)-6-hydroxy-15-al-1H-lindan-4,7(11)-dien-12,8alphaolide	[H][C@]12C[C@]3(C)C([C@@H](O)C1=C(C)C(=O)O2)=C(C=O)[C@@]1([H])C[C@@]31[H]	C15H16O4	InChI=1S/C15H16O4/c1-6-11-10(19-14(6)18)4-15(2)9-3-7(9)8(5-16)12(15)13(11)17/h5,7,9-10,13,17H,3-4H2,1-2H3/t7-,9-,10+,13+,15+/m1/s1	UGOMZSBOIHRNKE-BVWZFGMISA-N		chebi:37668		pmid	21142110;	;formula	C15H16O4
chebi:53097				8-amino-2,12-dihydroxy-4a,9-dihydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-10(4H)-one 2-oxide		8-amino-2,12-dihydroxy-4a,9-dihydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-10(4H)-one 2-oxide	341.17360	C10H8N5O7P	InChI=1S/C10H8N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2,16H,1H2,(H,18,19)(H3,11,13,14,15,17)	Nc1nc2nc3OC4COP(O)(=O)OC4=C(O)c3nc2c(=O)[nH]1	BGQUKWWNQLHTIK-UHFFFAOYSA-N				pmid	3539912;	;formula	C10H8N5O7P
chebi:126373				1-[(1R)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-1-butanone		SOJPOESEEXJHAY-QHCPKHFHSA-N	CCCC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CC=CC=C5F	InChI=1S/C27H32FN3O3/c1-4-7-24(33)31-16-27(17-31)15-30(13-18-8-5-6-9-21(18)28)23(14-32)26-25(27)20-11-10-19(34-3)12-22(20)29(26)2/h5-6,8-12,23,32H,4,7,13-17H2,1-3H3/t23-/m0/s1	465.561	C27H32FN3O3				lincs	LSM-37938;	;formula	C27H32FN3O3
chebi:97998				1-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C25H33ClF3N3O3	InChI=1S/C25H33ClF3N3O3/c1-17(13-32(18(2)16-33)14-19-7-5-6-8-22(19)26)23(35-4)15-31(3)24(34)30-21-11-9-20(10-12-21)25(27,28)29/h5-12,17-18,23,33H,13-16H2,1-4H3,(H,30,34)/t17-,18-,23-/m1/s1	C[C@H](CN(CC1=CC=CC=C1Cl)[C@H](C)CO)[C@@H](CN(C)C(=O)NC2=CC=C(C=C2)C(F)(F)F)OC	515.997	NINYSMYJRLQSCV-PMAPCBKXSA-N				lincs	LSM-9377;	;formula	C25H33ClF3N3O3
chebi:30529				nitritocobalamin		C62H88CoN14O16P	nitritocobalamin	[H][C@@]1(C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@]3([H])[N-]4C2=C(C)C2=[N]5C(=CC6=[N]7C(=C(C)C8=[N]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co+3]457([O-]N=O)[N]3=CN([C@H]4O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]4O)c1cc(C)c(C)cc31)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O	InChI=1S/C62H90N13O14P.Co.HNO2/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;2-1-3/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;(H,2,3)/q;+3;/p-3/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1	1375.35384	vitamin B-12c	UUWYBLVKLIHDAU-WZHZPDAFSA-K	Vitamin B12c	Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-nitritocobamide		chebi:23334		cas	20623-13-6;	;formula	C62H88CoN14O16P
chebi:107728				5-(4-morpholinylsulfonyl)-1H-indole-3-carboxylic acid		C1COCCN1S(=O)(=O)C2=CC3=C(C=C2)NC=C3C(=O)O	InChI=1S/C13H14N2O5S/c16-13(17)11-8-14-12-2-1-9(7-10(11)12)21(18,19)15-3-5-20-6-4-15/h1-2,7-8,14H,3-6H2,(H,16,17)	C13H14N2O5S	GBSJAXQEEOQIFP-UHFFFAOYSA-N	310.327		chebi:46867		lincs	LSM-19106;	;formula	C13H14N2O5S
chebi:35695				dicarboxylic acid monoanion		dicarboxylic acid monoanions		chebi:35693		formula	
chebi:104909				2-methyl-1-cyclopropanecarboxylic acid (7-bromo-4-oxo-2-pyrido[1,2-a]pyrimidinyl)methyl ester		337.169	DZDOSPZIHMCCOR-UHFFFAOYSA-N	CC1CC1C(=O)OCC2=CC(=O)N3C=C(C=CC3=N2)Br	InChI=1S/C14H13BrN2O3/c1-8-4-11(8)14(19)20-7-10-5-13(18)17-6-9(15)2-3-12(17)16-10/h2-3,5-6,8,11H,4,7H2,1H3	C14H13BrN2O3				lincs	LSM-16272;	;formula	C14H13BrN2O3
chebi:100512				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		WKDBULKSLWTRKP-FYQCMVGJSA-N	InChI=1S/C29H40N4O5/c1-20-16-33(17-22-6-5-11-30-15-22)21(2)19-38-26-8-7-24(31-28(34)23-9-12-37-13-10-23)14-25(26)29(35)32(3)18-27(20)36-4/h5-8,11,14-15,20-21,23,27H,9-10,12-13,16-19H2,1-4H3,(H,31,34)/t20-,21+,27+/m0/s1	C29H40N4O5	524.653	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4		chebi:24995		lincs	LSM-11886;	;formula	C29H40N4O5
chebi:123239				4-hydroxy-1-(2-methylpropyl)-2-oxo-N-[4-oxo-2-(phenylmethyl)-3-quinazolinyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide		498.574	InChI=1S/C29H30N4O4/c1-18(2)17-32-23-15-9-7-13-21(23)26(34)25(29(32)37)27(35)31-33-24(16-19-10-4-3-5-11-19)30-22-14-8-6-12-20(22)28(33)36/h3-6,8,10-12,14,18,34H,7,9,13,15-17H2,1-2H3,(H,31,35)	LOTXDUWATXMTKQ-UHFFFAOYSA-N	CC(C)CN1C2=C(CCCC2)C(=C(C1=O)C(=O)NN3C(=NC4=CC=CC=C4C3=O)CC5=CC=CC=C5)O	C29H30N4O4				lincs	LSM-34681;	;formula	C29H30N4O4
chebi:35994				penem		127.16534	HHXMXAQDOUCLDN-RXMQYKEDSA-N	InChI=1S/C5H5NOS/c7-4-3-5-6(4)1-2-8-5/h1-2,5H,3H2/t5-/m1/s1	C5H5NOS	[H][C@@]12CC(=O)N1C=CS2	2,3-didehydropenam	(5R)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one		chebi:35996		formula	C5H5NOS
chebi:488147				(23S)-methyl-3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid		C25H42O5	(23S)-methylcholic acid	XKZHNFLHDHLLRG-WKZZHUGKSA-N	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)C[C@H](C)C(O)=O	422.59800	InChI=1S/C25H42O5/c1-13(9-14(2)23(29)30)17-5-6-18-22-19(12-21(28)25(17,18)4)24(3)8-7-16(26)10-15(24)11-20(22)27/h13-22,26-28H,5-12H2,1-4H3,(H,29,30)/t13-,14+,15+,16-,17-,18+,19+,20-,21+,22+,24+,25-/m1/s1		chebi:27114		reaxys	11161143;	;formula	C25H42O5
chebi:95646				1-[2-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]ethynyl]-1-cyclopentanol		LZCYHHOYYPSMEH-ABSDTBQOSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C22H32N2O5S/c1-16-14-24(17(2)15-25)30(27,28)21-7-6-18(8-11-22(26)9-4-5-10-22)12-19(21)29-20(16)13-23-3/h6-7,12,16-17,20,23,25-26H,4-5,9-10,13-15H2,1-3H3/t16-,17-,20+/m0/s1	C22H32N2O5S	436.567		chebi:35618		lincs	LSM-7025;	;formula	C22H32N2O5S
chebi:48020				(2R)-7-hydroxyflavanone		C15H12O3	(2R)-7-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one	InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m1/s1	SWAJPHCXKPCPQZ-CQSZACIVSA-N	Oc1ccc2C(=O)C[C@@H](Oc2c1)c1ccccc1	240.25400		chebi:34483		beilstein	1288738;	;formula	C15H12O3
chebi:24967				ketogluconic acid		ketogluconic acids		chebi:24266		
chebi:84920				14-methylhexadecan-1-ol		InChI=1S/C17H36O/c1-3-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18/h17-18H,3-16H2,1-2H3	256.46710	C17H36O	WQBUQCSTGAHNSM-UHFFFAOYSA-N	14-methylhexadecan-1-ol	CCC(C)CCCCCCCCCCCCCO		chebi:77396		reaxys	1721550;	;formula	C17H36O;	;lipid_maps_instance	LMFA05000009
chebi:124453				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		KQKNLAIOLKLINJ-IEGUWTFLSA-N	InChI=1S/C26H35N5O5/c1-16(2)28-26(35)30(5)14-23-17(3)13-31(18(4)15-32)25(34)21-12-20(6-7-22(21)36-23)29-24(33)19-8-10-27-11-9-19/h6-12,16-18,23,32H,13-15H2,1-5H3,(H,28,35)(H,29,33)/t17-,18+,23-/m1/s1	497.588	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	C26H35N5O5		chebi:25529		lincs	LSM-35895;	;formula	C26H35N5O5
chebi:63964				N(6)-acetimidoyl-L-lysine dihydrochloride		Cl.Cl.CC(=N)NCCCC[C@H](N)C(O)=O	N(6)-acetimidoyl-L-lysine hydrochloride	N(6)-acetimidoyllysine dihydrochloride	L-N(6)-(1-iminoethyl)lysine dihydrochloride	N(6)-ethanimidoyl-L-lysine dihydrochloride	(1-{[(5S)-5-ammonio-5-carboxypentyl]amino}ethylidene)ammonium dichloride	260.16100	C8H19Cl2N3O2	OQIBCXRAFAHXMM-KLXURFKVSA-N	InChI=1S/C8H17N3O2.2ClH/c1-6(9)11-5-3-2-4-7(10)8(12)13;;/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13);2*1H/t7-;;/m0../s1				reaxys	7083584;	;formula	C8H19Cl2N3O2
chebi:127223				(2S)-2-[(4S,5R)-8-(1-cyclohexenyl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		JGNQIWALOVNPJK-JXQFQVJHSA-N	C25H38N2O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	InChI=1S/C25H38N2O4S/c1-18-14-27(19(2)17-28)32(29,30)25-12-11-22(21-7-5-4-6-8-21)13-23(25)31-24(18)16-26(3)15-20-9-10-20/h7,11-13,18-20,24,28H,4-6,8-10,14-17H2,1-3H3/t18-,19-,24-/m0/s1	462.647		chebi:35618		lincs	LSM-38783;	;formula	C25H38N2O4S
chebi:7192				N-Acetyl-leu-leu-tyr-amide		InChI=1S/C23H36N4O5/c1-13(2)10-19(25-15(5)28)22(31)27-20(11-14(3)4)23(32)26-18(21(24)30)12-16-6-8-17(29)9-7-16/h6-9,13-14,18-20,29H,10-12H2,1-5H3,(H2,24,30)(H,25,28)(H,26,32)(H,27,31)	NAc-LLY-amide	C23H36N4O5	448.557	CC(C)CC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(N)=O	N-Acetyl-leu-leu-tyr-amide	XKHMCCFBVQTJKS-UHFFFAOYSA-N		chebi:16670		kegg	C11297;	;formula	C23H36N4O5
chebi:28876		chebi:25815	chebi:6742		melphalan		L-3-(p-(Bis(2-chloroethyl)amino)phenyl)alanine	L-Sarcolysine	L-Phenylalanine mustard	p-Di-(2-chloroethyl)amino-L-phenylalanine	4-[bis(2-chloroethyl)amino]-L-phenylalanine	3-(p-(Bis(2-chloroethyl)amino)phenyl)-L-alanine	4-(Bis(2-chloroethyl)amino)-L-phenylalanine	melfalano	3-p-(Di(2-chloroethyl)amino)-phenyl-L-alanine	melphalanum	p-L-Sarcolysin	p-N-Bis(2-chloroethyl)amino-L-phenylalanine	p-N,N-bis(2-chloroethyl)amino-L-phenylalanine	C13H18Cl2N2O2	N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O	Phenylalanine mustard	Phenylalanine nitrogen mustard	melphalan	InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1	L-PAM	p-Bis(beta-chloroethyl)aminophenylalanine	305.20000	SGDBTWWWUNNDEQ-LBPRGKRZSA-N		chebi:83822		wikipedia	Melphalan;	;kegg	D00369;	;formula	C13H18Cl2N2O2;	;drugbank	DB01042;	;cas	148-82-3;	;patent	US3032585	US108552	US3032584	US275057;	;pmid	7605343	10937717	18481314	8951232	445303	10820424	11914777	11680815	9218926	7494795	9250538	8552138;	;reaxys	2816456
chebi:124914				2-amino-8-ethyl-4-methyl-6-(1H-pyrazol-5-yl)-7-pyrido[2,3-d]pyrimidinone		C13H14N6O	270.290	RGHYDLZMTYDBDT-UHFFFAOYSA-N	InChI=1S/C13H14N6O/c1-3-19-11-8(7(2)16-13(14)17-11)6-9(12(19)20)10-4-5-15-18-10/h4-6H,3H2,1-2H3,(H,15,18)(H2,14,16,17)	CCN1C2=NC(=NC(=C2C=C(C1=O)C3=CC=NN3)C)N				lincs	LSM-36356;	;formula	C13H14N6O
chebi:70616				4-hydroxybenzoic acid 4-(6-O-sulfo)glucopyranoside		380.32500	InChI=1S/C13H16O11S/c14-9-8(5-22-25(19,20)21)24-13(11(16)10(9)15)23-7-3-1-6(2-4-7)12(17)18/h1-4,8-11,13-16H,5H2,(H,17,18)(H,19,20,21)/t8-,9-,10+,11-,13-/m1/s1	[H][C@]1(O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O)Oc1ccc(cc1)C(O)=O	BJNRLZLNIUCLKY-BZNQNGANSA-N	C13H16O11S		chebi:78618		pmid	20961138;	;formula	C13H16O11S
chebi:112694				N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[oxo(thiophen-2-yl)methyl]-1-indolyl]acetamide		InChI=1S/C23H18N2O4S/c26-22(24-11-15-7-8-19-20(10-15)29-14-28-19)13-25-12-17(16-4-1-2-5-18(16)25)23(27)21-6-3-9-30-21/h1-10,12H,11,13-14H2,(H,24,26)	UCDCNUGIXHXJMX-UHFFFAOYSA-N	418.467	C1OC2=C(O1)C=C(C=C2)CNC(=O)CN3C=C(C4=CC=CC=C43)C(=O)C5=CC=CS5	C23H18N2O4S		chebi:46867		lincs	LSM-24104;	;formula	C23H18N2O4S
chebi:105821				N-[3-[(1,3-dimethyl-2,6-dioxo-4-pyrimidinyl)methylamino]-3-oxopropyl]-3-methoxybenzamide		374.392	C18H22N4O5	InChI=1S/C18H22N4O5/c1-21-13(10-16(24)22(2)18(21)26)11-20-15(23)7-8-19-17(25)12-5-4-6-14(9-12)27-3/h4-6,9-10H,7-8,11H2,1-3H3,(H,19,25)(H,20,23)	CN1C(=CC(=O)N(C1=O)C)CNC(=O)CCNC(=O)C2=CC(=CC=C2)OC	BDOBBVQFBBDHDZ-UHFFFAOYSA-N				lincs	LSM-17182;	;formula	C18H22N4O5
chebi:34236				2,4,6-Triphenyl-1-hexene		2,4,6-Triphenyl-1-hexene	312.448	InChI=1S/C24H24/c1-20(22-13-7-3-8-14-22)19-24(23-15-9-4-10-16-23)18-17-21-11-5-2-6-12-21/h2-16,24H,1,17-19H2	C=C(CC(CCc1ccccc1)c1ccccc1)c1ccccc1	VTFWGFWAVPVIAA-UHFFFAOYSA-N	C24H24				cas	18964-53-9;	;kegg	C14561;	;formula	C24H24
chebi:64546				fumiquinazoline A		InChI=1S/C24H23N5O4/c1-12-19-27-16-9-5-3-7-14(16)22(32)28(19)18(20(30)25-12)11-24(33)15-8-4-6-10-17(15)29-21(31)13(2)26-23(24)29/h3-10,12-13,18,23,26,33H,11H2,1-2H3,(H,25,30)/t12-,13-,18+,23-,24-/m0/s1	DQQCCKFZJNINST-VCPZKGNQSA-N	(1S,4R)-4-{[(2S,9S,9aS)-9-hydroxy-2-methyl-3-oxo-2,3,9,9a-tetrahydro-1H-imidazo[1,2-a]indol-9-yl]methyl}-1-methyl-2H-pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione	C24H23N5O4	445.47050	[H][C@]12N[C@@H](C)C(=O)N1c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n12				pmid	10757098	20804163	21899262	10814050	12530882;	;formula	C24H23N5O4;	;reaxys	5387014
chebi:81415				Colchicoside		COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c1OC	UXAFRQPVHYZDED-ZZEDUEFDSA-N	C27H33NO11	547.55100	InChI=1S/C27H33NO11/c1-12(30)28-16-7-5-13-9-19(38-27-24(34)23(33)22(32)20(11-29)39-27)25(36-3)26(37-4)21(13)14-6-8-18(35-2)17(31)10-15(14)16/h6,8-10,16,20,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,20+,22+,23-,24+,27+/m0/s1		chebi:22160		cas	477-29-2;	;kegg	C17963;	;formula	C27H33NO11
chebi:69427				cordysinin C		InChI=1S/C13H12N2O/c1-8(16)12-13-10(6-7-14-12)9-4-2-3-5-11(9)15-13/h2-8,15-16H,1H3/t8-/m1/s1	212.24720	GKXWQOGSNJJLKJ-MRVPVSSYSA-N	C13H12N2O	C[C@@H](O)c1nccc2c3ccccc3[nH]c12	(1R)-1-(9H-beta-carbolin-1-yl)ethanol		chebi:35681		pmid	21848266;	;formula	C13H12N2O;	;reaxys	21902660
chebi:97191				2-[(3R,6aR,8S,10aR)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide		C1CC(C1)NC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3CC4=CC=CC=C4F)O	406.492	LTCDBOWOUBSGLM-JYRKZWEQSA-N	C22H31FN2O4	InChI=1S/C22H31FN2O4/c23-19-7-2-1-4-15(19)11-25-12-17(26)13-28-14-21-20(25)9-8-18(29-21)10-22(27)24-16-5-3-6-16/h1-2,4,7,16-18,20-21,26H,3,5-6,8-14H2,(H,24,27)/t17-,18+,20-,21+/m1/s1				lincs	LSM-8570;	;formula	C22H31FN2O4
chebi:107292				2-[(3-butyl-4-oxo-2-quinazolinyl)thio]-N-cyclopropylacetamide		BBLYHWIKINTQTE-UHFFFAOYSA-N	331.434	C17H21N3O2S	CCCCN1C(=O)C2=CC=CC=C2N=C1SCC(=O)NC3CC3	InChI=1S/C17H21N3O2S/c1-2-3-10-20-16(22)13-6-4-5-7-14(13)19-17(20)23-11-15(21)18-12-8-9-12/h4-7,12H,2-3,8-11H2,1H3,(H,18,21)				lincs	LSM-18646;	;formula	C17H21N3O2S
chebi:41263				4-piperidin-4-ylbutanal		HADYAKDSDIXWOF-UHFFFAOYSA-N	InChI=1S/C9H17NO/c11-8-2-1-3-9-4-6-10-7-5-9/h8-10H,1-7H2	C9H17NO	155.23742	4-piperidin-4-ylbutanal	[H]N1C([H])([H])C([H])([H])C([H])(C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])=O		chebi:22939		pdbechem	C1R;	;formula	C9H17NO
chebi:102804				2-[(3R,6aS,8R,10aS)-1-(cyclohexylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide		C1CCC(CC1)CN2C[C@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)NCC4=CC=C(C=C4)F)O	CEWCLCSAKAWIOS-JLLPCOHGSA-N	C25H37FN2O4	InChI=1S/C25H37FN2O4/c26-20-8-6-18(7-9-20)13-27-25(30)12-22-10-11-23-24(32-22)17-31-16-21(29)15-28(23)14-19-4-2-1-3-5-19/h6-9,19,21-24,29H,1-5,10-17H2,(H,27,30)/t21-,22-,23+,24-/m1/s1	448.572				lincs	LSM-14150;	;formula	C25H37FN2O4
chebi:38113				(R,R,R)-nicotianamine		KRGPXXHMOXVMMM-IWSPIJDZSA-N	InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m1/s1	303.31160	(2R)-1-[(3R)-3-{[(3R)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid	C12H21N3O6	N[C@H](CCN[C@H](CCN1CC[C@@H]1C(O)=O)C(O)=O)C(O)=O		chebi:25520		beilstein	6575168;	;formula	C12H21N3O6
chebi:80057				Chivosazole A		CO[C@H]1[C@H](OC2\\C=C/C=C/c3coc(n3)C(C)C(CC(O)\\C=C\\C=C\\C=C/C(C)C(OC(=O)\\C=C/C=C/C=C\\C(C)=C\\C2C)C(C)C(O)CC(C)O)OC)O[C@H](C)[C@@H](O)[C@@H]1OC	OVMUGRSUGHRYEC-VJDNGFIESA-N	866.08750	C49H71NO12	InChI=1S/C49H71NO12/c1-31-21-15-11-14-18-26-43(54)62-45(35(5)40(53)28-34(4)51)32(2)22-16-12-13-17-24-39(52)29-42(56-8)36(6)48-50-38(30-59-48)23-19-20-25-41(33(3)27-31)61-49-47(58-10)46(57-9)44(55)37(7)60-49/h11-27,30,32-37,39-42,44-47,49,51-53,55H,28-29H2,1-10H3/b13-12+,14-11+,21-15-,22-16-,23-19+,24-17+,25-20-,26-18-,31-27+/t32?,33?,34?,35?,36?,37-,39?,40?,41?,42?,44-,45?,46+,47-,49+/m1/s1				kegg	C15728;	;knapsack	C00016576;	;formula	C49H71NO12
chebi:79837				3beta-Hydroxy-5-androsten-16-one		InChI=1S/C19H28O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h3,13,15-17,20H,4-11H2,1-2H3/t13-,15+,16-,17-,18+,19-/m0/s1	288.42440	C[C@@]12CC(=O)C[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2	5-Androsten-3beta-ol-16-one	IHHKCVMULSSIQO-RHNZQBAGSA-N	C19H28O2				kegg	C15335;	;formula	C19H28O2
chebi:16727		chebi:25126	chebi:11845	chebi:14562		3-maleylpyruvate(2-)		[O-]C(=O)\\C=C/C(=O)CC(=O)C([O-])=O	184.10306	InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/p-2/b2-1-	C7H4O6	3-maleylpyruvate	(2Z)-4,6-dioxohept-2-enedioate	AZCFLHZUFANAOR-UPHRSURJSA-L		chebi:47941		kegg	C02167;	;formula	C7H4O6
chebi:29165		chebi:6231	chebi:13345		Glu-tRNA(Gln)		C20H28N6O13PR(C5H8O6PR)n	Glutamyl-tRNA(Gln)	L-Glutamyl-tRNA(Gln)	Glu-tRNA(Gln)	L-glutamyl-tRNA(Gln)		chebi:13346		kegg	C06112;	;formula	C20H28N6O13PR(C5H8O6PR)n
chebi:111807				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		InChI=1S/C24H36N4O5/c1-14(2)25-24(32)27(5)12-21-15(3)11-28(16(4)13-29)23(31)19-10-18(8-9-20(19)33-21)26-22(30)17-6-7-17/h8-10,14-17,21,29H,6-7,11-13H2,1-5H3,(H,25,32)(H,26,30)/t15-,16-,21+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	460.567	NEXLFLQFCDOFIH-CKJXQJPGSA-N	C24H36N4O5				lincs	LSM-23220;	;formula	C24H36N4O5
chebi:57931				D-ribofuranosyl-ADP(2-)		SDMADEZQMYCSNO-TYASJMOZSA-L	C15H21N5O14P2	adenosine 5'-[3-(D-ribofuranosyl) diphosphate]	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O	557.29990	InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(24)9(23)6(31-14)2-30-35(26,27)34-36(28,29)33-15-11(25)8(22)5(1-21)32-15/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1				formula	C15H21N5O14P2
chebi:39323				gamma-cyhalothrin		(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate	ZXQYGBMAQZUVMI-GCMPRSNUSA-N	C23H19ClF3NO3	InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17-,18+,20-/m0/s1	CC1(C)[C@@H](\\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1	449.84981		chebi:4035		beilstein	9809008;	;formula	C23H19ClF3NO3
chebi:126191				1-[(2S,3R)-1-acetyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-phenylethanone		WRQVGPWQOMBXQV-TZIWHRDSSA-N	CC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)CC3=CC=CC=C3)C4=CC=CC=C4)CO	C22H24N2O3	InChI=1S/C22H24N2O3/c1-16(26)24-19(13-25)21(18-10-6-3-7-11-18)22(24)14-23(15-22)20(27)12-17-8-4-2-5-9-17/h2-11,19,21,25H,12-15H2,1H3/t19-,21-/m1/s1	364.438				lincs	LSM-37758;	;formula	C22H24N2O3
chebi:95443				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=C(C=C6)OC7=CC=CC=C7	InChI=1S/C35H32N2O8/c38-19-32-34-28(27-15-23(9-13-29(27)45-34)37-35(40)22-8-12-30-31(14-22)42-20-41-30)16-26(44-32)17-33(39)36-18-21-6-10-25(11-7-21)43-24-4-2-1-3-5-24/h1-15,26,28,32,34,38H,16-20H2,(H,36,39)(H,37,40)/t26-,28+,32+,34-/m0/s1	608.639	C35H32N2O8	HZYAIKCNCGBDKG-WGJGVDRFSA-N		chebi:35618		lincs	LSM-6822;	;formula	C35H32N2O8
chebi:69114				withalongolide J		C34H52O11	InChI=1S/C34H52O11/c1-16-18(14-43-32-30(41)29(40)28(39)26(13-35)45-32)10-25(44-31(16)42)17(2)22-6-7-23-21-5-4-19-11-20(37)12-27(38)34(19,15-36)24(21)8-9-33(22,23)3/h4,17,20-30,32,35-41H,5-15H2,1-3H3/t17-,20+,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,32+,33+,34-/m0/s1	JDYYLQIQTRWVFW-ILJUDCBVSA-N	28-O-beta-D-glucopyranosyl-1alpha,3beta,19-trihydroxywitha-5,24-dienolide	636.77010	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(CO)[C@H]3CC[C@]12C)[C@H]1CC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C)C(=O)O1	(22R)-1alpha,3beta,19-trihydroxy-26-oxo-22,26-epoxyergosta-5,24-dien-28-yl beta-D-glucopyranoside		chebi:22798	chebi:18946	chebi:36836		reaxys	22217722;	;formula	C34H52O11;	;pmid	22098611
chebi:94862				N-[(3S,9R,10S)-9-[[[anilino(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C36H52N4O6	636.823	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4	LCGKYSOTAAWDQI-IZPIQJOWSA-N	InChI=1S/C36H52N4O6/c1-25-22-40(26(2)24-41)35(43)31-21-30(37-34(42)28-14-7-5-8-15-28)18-19-32(31)46-27(3)13-11-12-20-45-33(25)23-39(4)36(44)38-29-16-9-6-10-17-29/h6,9-10,16-19,21,25-28,33,41H,5,7-8,11-15,20,22-24H2,1-4H3,(H,37,42)(H,38,44)/t25-,26+,27-,33-/m0/s1		chebi:24995		lincs	LSM-6081;	;formula	C36H52N4O6
chebi:129652				1-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C25H40N4O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3CC3)[C@@H](C)CO	InChI=1S/C25H40N4O4/c1-16(2)26-25(32)27-21-8-9-22-20(10-21)11-24(31)29(18(4)15-30)12-17(3)23(33-22)14-28(5)13-19-6-7-19/h8-10,16-19,23,30H,6-7,11-15H2,1-5H3,(H2,26,27,32)/t17-,18-,23-/m0/s1	UCKREMIJSDYNRS-BSRJHKFKSA-N	460.610		chebi:35618		lincs	LSM-41203;	;formula	C25H40N4O4
chebi:53552				2-(chloromethyl)-4,5-dihydroimidazole		InChI=1S/C4H7ClN2/c5-3-4-6-1-2-7-4/h1-3H2,(H,6,7)	YFBPRBZDQSMTKG-UHFFFAOYSA-N	2-(chloromethyl)-4,5-dihydro-1H-imidazole	118.56500	C4H7ClN2	ClCC1=NCCN1	2-chloromethylimidazoline				reaxys	1649;	;formula	C4H7ClN2
chebi:93171				LSM-3488		C23H15FN2O4S	434.442	InChI=1S/C23H15FN2O4S/c24-18-9-7-15(8-10-18)22(28)29-11-3-4-12-31-23-26-25-21(30-23)19-13-16-5-1-2-6-17(16)14-20(19)27/h1-2,5-10,13-14,25H,11-12H2	OMOYVVYFKGYMEU-UHFFFAOYSA-N	C1=CC2=CC(=C3NN=C(O3)SCC#CCOC(=O)C4=CC=C(C=C4)F)C(=O)C=C2C=C1		chebi:36054		lincs	LSM-3488;	;formula	C23H15FN2O4S
chebi:75400				calmidazolium		1-[bis(4-chlorophenyl)methyl]-3-{2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazol-3-ium	CTKNMSVWMRRCPW-UHFFFAOYSA-N	652.24500	R24571	C31H23Cl6N2O	InChI=1S/C31H23Cl6N2O/c32-23-6-1-20(2-7-23)31(21-3-8-24(33)9-4-21)39-14-13-38(19-39)17-30(27-12-11-26(35)16-29(27)37)40-18-22-5-10-25(34)15-28(22)36/h1-16,19,30-31H,17-18H2/q+1	Clc1ccc(cc1)C(c1ccc(Cl)cc1)n1cc[n+](CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1				lincs	LSM-5017;	;formula	C31H23Cl6N2O;	;cas	95013-41-5;	;patent	ES2142703	DE4014540;	;pmid	6319141	10637138	6319599;	;reaxys	4073265
chebi:87327				6-pentyloxan-2-one		6-pentylvalerolactone	5-decanolide	delta-decalactone	6-pentyloxan-2-one	5-hydroxydecanoic acid delta-lactone	GHBSPIPJMLAMEP-UHFFFAOYSA-N	CCCCCC1CCCC(=O)O1	delta-amylvalerolactone	C10H18O2	InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3	6-Pentyltetrahydro-2H-pyran-2-one	170.24870		chebi:18946		cas	705-86-2;	;reaxys	4662460;	;formula	C10H18O2
chebi:15739		chebi:24914	chebi:14476	chebi:6045		isopropylamine		CC(C)N	2-Propanamine	C3H9N	2-propanamine	propan-2-amine	2-aminopropane	InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3	Monoisopropylamine	Isopropylamine	2-Aminopropane	59.11030	JJWLVOIRVHMVIS-UHFFFAOYSA-N		chebi:17062		wikipedia	Isopropylamine;	;um-bbd_compid	c0656;	;kegg	C06748;	;formula	C3H9N;	;cas	75-31-0;	;metacyc	ISOPROPYLAMINE;	;reaxys	605259;	;pmid	23897436	24365708
chebi:7319				N-Methylmescaline		C12H19NO3	OTXANOLOOUNVSR-UHFFFAOYSA-N	225.285	N-Methylmescaline	InChI=1S/C12H19NO3/c1-13-6-5-9-7-10(14-2)12(16-4)11(8-9)15-3/h7-8,13H,5-6H2,1-4H3	CNCCc1cc(OC)c(OC)c(OC)c1		chebi:32877		cas	4838-96-4;	;kegg	C08310;	;knapsack	C00001421;	;formula	C12H19NO3
chebi:106900				N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C31H45N3O7S	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)42(5,38)39/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23-,24+,29+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C	XPIAMQJKSFNCJS-CHCBTGSZSA-N	603.772		chebi:24995		lincs	LSM-18254;	;formula	C31H45N3O7S
chebi:99730				2-[(2R,4aS,12aS)-8-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide		C32H37N5O6	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@@H](O4)CC(=O)NC5=CC6=C(CCCC6)C=C5)N(C3=O)C	587.667	InChI=1S/C32H37N5O6/c1-18-30(19(2)43-36-18)35-32(40)34-23-10-13-27-25(15-23)31(39)37(3)26-12-11-24(42-28(26)17-41-27)16-29(38)33-22-9-8-20-6-4-5-7-21(20)14-22/h8-10,13-15,24,26,28H,4-7,11-12,16-17H2,1-3H3,(H,33,38)(H2,34,35,40)/t24-,26+,28-/m1/s1	PMBFMNXVRNVJKX-MAARLIENSA-N				lincs	LSM-11109;	;formula	C32H37N5O6
chebi:112262				1-ethyl-N-[[1-(phenylmethyl)-2-benzimidazolyl]methyl]-5-benzimidazolamine		InChI=1S/C24H23N5/c1-2-28-17-26-21-14-19(12-13-22(21)28)25-15-24-27-20-10-6-7-11-23(20)29(24)16-18-8-4-3-5-9-18/h3-14,17,25H,2,15-16H2,1H3	CCN1C=NC2=C1C=CC(=C2)NCC3=NC4=CC=CC=C4N3CC5=CC=CC=C5	381.474	GUXLBBVVAYGJQD-UHFFFAOYSA-N	C24H23N5				lincs	LSM-23674;	;formula	C24H23N5
chebi:121730				6-amino-4-(2-methoxyphenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile		C17H18N4O2	CCCC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=CC=C3OC	InChI=1S/C17H18N4O2/c1-3-6-12-15-14(10-7-4-5-8-13(10)22-2)11(9-18)16(19)23-17(15)21-20-12/h4-5,7-8,14H,3,6,19H2,1-2H3,(H,20,21)	310.351	KPJRRWCLHUKDJO-UHFFFAOYSA-N		chebi:51683		lincs	LSM-33173;	;formula	C17H18N4O2
chebi:77001				1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		JEFIPDXUAUIVAD-AJQTZOPKSA-M	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC	1-hexadecanoyl-2-dodecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	1-hexadecanoyl-2-dodecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)	1-palmitoyl-2-lauroyl-sn-phosphatidylglycerol(1-)	C34H66O10P	InChI=1S/C34H67O10P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-17-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,39,40)/p-1/t31-,32+/m0/s1	665.85620	(2S)-2,3-dihydroxypropyl (2R)-2-(dodecanoyloxy)-3-(hexadecanoyloxy)propyl phosphate		chebi:64716		formula	C34H66O10P
chebi:70128				Stemofuran N		InChI=1S/C17H16O5/c1-19-11-4-10(5-12(6-11)20-2)16-9-14-15(18)7-13(21-3)8-17(14)22-16/h4-9,18H,1-3H3	COc1cc(OC)cc(c1)-c1cc2c(O)cc(OC)cc2o1	DVZQGZOFFSCMJP-UHFFFAOYSA-N	2-(3,5-dimethoxyphenyl)-6-methoxy-1-benzofuran-4-ol	C17H16O5	300.30590				pmid	21126060;	;formula	C17H16O5
chebi:70329				isoxanthochymol		C38H50O6	9H-4a,8-Methano-2H-cycloocta(b)pyran-9,11-dione, 10-(3,4-dihydroxybenzoyl)-3,4,5,6,7,8-hexahydro-2,2,7,7-tetramethyl-3,6,8-tris(3-methyl-2-butenyl)-, (3R,4aR,6R,8S)-	CC(C)=CC[C@@H]1C[C@]23C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(O)c(O)c4)=C2OC1(C)C)C3=O	InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27-,37-,38-/m1/s1	KXTNVBQRLRYVCO-OGHRFRAUSA-N	602.80000				cas	52617-33-1;	;pmid	21028890;	;formula	C38H50O6
chebi:39263				3-phenoxyphenol		m-phenoxyphenol	InChI=1S/C12H10O2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,13H	C12H10O2	3-phenoxyphenol	Oc1cccc(Oc2ccccc2)c1	HBUCPZGYBSEEHF-UHFFFAOYSA-N	3-hydroxydiphenyl ether	186.20660		chebi:39262		cas	713-68-8;	;beilstein	1869624;	;formula	C12H10O2
chebi:83877				N-lignoceroyl-(3-O-sulfo-D-galactosyl)sphingosine(1-)		N-(tetracosanoyl)-(3O-sulfo-D-galactosyl)-sphing-4-enine	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	C48H92NO11S	(3O-sulfo-D-galactosyl)-N-tetracosanoylsphing-4-enine(1-)	InChI=1S/C48H93NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h35,37,41-43,45-48,50-51,53-54H,3-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/p-1/b37-35+/t41-,42+,43+,45-,46+,47-,48?/m0/s1	891.31000	(2S,3R,4E)-3-hydroxy-2-(tetracosanoylamino)octadec-4-en-1-yl 3-O-sulfonato-D-galactopyranoside	C24 galactosylceramide sulfate	MEAZTWJVOWHKJM-MDLODANTSA-M		chebi:83875		formula	C48H92NO11S
chebi:132266				(10aS)-10,10a-dihydrophenazine-1-carboxylic acid		XMQOCNWUNJVNBJ-LBPRGKRZSA-N	InChI=1S/C13H10N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7,12,15H,(H,16,17)/t12-/m0/s1	C1=CC=CC2=C1N[C@]3(C(=CC=CC3=N2)C(=O)O)[H]	(10aS)-10,10a-dihydrophenazine-1-carboxylic acid	226.231	C13H10N2O2		chebi:33856		metacyc	CPD-19106;	;formula	C13H10N2O2
chebi:108335				1-(tert-butylamino)-3-(4-methylphenyl)thiourea		C12H19N3S	237.366	CC1=CC=C(C=C1)NC(=S)NNC(C)(C)C	NZYMPIGYJXJCMV-UHFFFAOYSA-N	InChI=1S/C12H19N3S/c1-9-5-7-10(8-6-9)13-11(16)14-15-12(2,3)4/h5-8,15H,1-4H3,(H2,13,14,16)				lincs	LSM-19711;	;formula	C12H19N3S
chebi:118963				2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[oxo(propylamino)methyl]amino]-2-oxanyl]-N-(2-phenylethyl)acetamide		InChI=1S/C20H31N3O4/c1-2-11-22-20(26)23-17-9-8-16(27-18(17)14-24)13-19(25)21-12-10-15-6-4-3-5-7-15/h3-7,16-18,24H,2,8-14H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17+,18+/m0/s1	C20H31N3O4	377.479	UMDIUEAUIUREDG-RCCFBDPRSA-N	CCCNC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CC(=O)NCCC2=CC=CC=C2				lincs	LSM-30412;	;formula	C20H31N3O4
chebi:37610				cyclohexa-1,3-diene		MGNZXYYWBUKAII-UHFFFAOYSA-N	InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2	C6H8	1,3-cyclohexadiene	1,2-dihydrobenzene	cyclohexa-1,3-diene	C1CC=CC=C1	80.12772		chebi:37613		cas	592-57-4;	;beilstein	506024;	;gmelin	1657;	;formula	C6H8
chebi:5847				ICI D1694		Tomudex	CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	ZD1694	Raltitrexed	C21H22N4O6S	InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1	458.489	IVTVGDXNLFLDRM-HNNXBMFYSA-N	ICI D1694		chebi:51569		cas	112887-68-0;	;pdbechem	D16;	;kegg	C11372	D01064;	;formula	C21H22N4O6S
chebi:124408				3-cyclohexyl-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		InChI=1S/C34H43N5O5/c1-22-19-39(23(2)21-40)32(41)28-18-26(35-33(42)37-29-15-9-11-24-10-7-8-14-27(24)29)16-17-30(28)44-31(22)20-38(3)34(43)36-25-12-5-4-6-13-25/h7-11,14-18,22-23,25,31,40H,4-6,12-13,19-21H2,1-3H3,(H,36,43)(H2,35,37,42)/t22-,23-,31-/m1/s1	C34H43N5O5	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)C(=O)NC5CCCCC5)[C@H](C)CO	QXYCJPXUIIEYFH-CEFNRUSXSA-N	601.737				lincs	LSM-35850;	;formula	C34H43N5O5
chebi:4544				Digiferrugineol		1-Hydroxy-2-hydroxymethylanthraquinone	InChI=1S/C15H10O4/c16-7-8-5-6-11-12(13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2	254.238	JCZCSQSSSAHDCB-UHFFFAOYSA-N	Digiferrugineol	OCc1ccc2C(=O)c3ccccc3C(=O)c2c1O	C15H10O4		chebi:22580		cas	24094-45-9;	;kegg	C10327;	;knapsack	C00002814;	;formula	C15H10O4
chebi:127389				2-cyclopropyl-1-[(2R,3R)-2-(hydroxymethyl)-1-[oxo(2-pyrazinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		InChI=1S/C22H24N4O3/c27-12-18-20(16-4-2-1-3-5-16)22(13-25(14-22)19(28)10-15-6-7-15)26(18)21(29)17-11-23-8-9-24-17/h1-5,8-9,11,15,18,20,27H,6-7,10,12-14H2/t18-,20+/m0/s1	C22H24N4O3	392.452	XBOTZEFHLHFOPH-AZUAARDMSA-N	C1CC1CC(=O)N2CC3(C2)[C@@H]([C@@H](N3C(=O)C4=NC=CN=C4)CO)C5=CC=CC=C5				lincs	LSM-38947;	;formula	C22H24N4O3
chebi:133251				3-hydroxydicarboxylate(2-)		3-hydroxy dicarboxylic acid dianion(2-)	C4H4O5R	a 3-hydroxy dicarboxylic acid	C(*C(CC(=O)[O-])O)([O-])=O	132.072		chebi:28965		formula	C4H4O5R
chebi:100557				N-[(2R,3R)-4-[[(2S)-1-hydroxypropan-2-yl]-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-methoxy-3-methylbutyl]-N-methylcyclopropanecarboxamide		C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@H](CN(C)C(=O)C2CC2)OC	459.503	InChI=1S/C22H32F3N3O4/c1-14(19(32-4)12-27(3)20(30)16-5-6-16)11-28(15(2)13-29)21(31)26-18-9-7-17(8-10-18)22(23,24)25/h7-10,14-16,19,29H,5-6,11-13H2,1-4H3,(H,26,31)/t14-,15+,19+/m1/s1	C22H32F3N3O4	GUZASBNVYSIPQO-VCBZYWHSSA-N				lincs	LSM-11931;	;formula	C22H32F3N3O4
chebi:5863				Idoxuridine		Idoxuridine	C9H11IN2O5	HERPLEX (TN)				cas	54-42-2;	;kegg	D00342;	;formula	C9H11IN2O5
chebi:65095				Ins-1-P-Cer(d18:0/2-OH-24:0)(1-)		C48H95NO12P	(2S,3R)-3-hydroxy-2-{[(2S)-2-hydroxytetracosanoyl]amino}octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(51)48(57)49-39(40(50)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)38-60-62(58,59)61-47-45(55)43(53)42(52)44(54)46(47)56/h39-47,50-56H,3-38H2,1-2H3,(H,49,57)(H,58,59)/p-1/t39-,40+,41-,42-,43-,44+,45+,46+,47-/m0/s1	CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	VNKKSGSHXRHPDZ-LIMFHIGASA-M	909.24120		chebi:64941		formula	C48H95NO12P
chebi:9420				Taxodone		Taxodone	QEAIMIKGLGBTSA-ADLFWFRXSA-N	InChI=1S/C20H28O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,14,18,21,23H,6-8H2,1-5H3/t14-,18-,20+/m0/s1	C20H28O3	316.435	CC(C)C1=CC2=C[C@H](O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O				cas	19039-02-2;	;kegg	C09196;	;knapsack	C00003489;	;formula	C20H28O3
chebi:121991				N'-[3-bicyclo[2.2.1]heptanyl(oxo)methyl]-3-chloro-1-benzothiophene-2-carbohydrazide		C17H17ClN2O2S	C1CC2CC1CC2C(=O)NNC(=O)C3=C(C4=CC=CC=C4S3)Cl	348.849	LAZRVSMNESJTSW-UHFFFAOYSA-N	InChI=1S/C17H17ClN2O2S/c18-14-11-3-1-2-4-13(11)23-15(14)17(22)20-19-16(21)12-8-9-5-6-10(12)7-9/h1-4,9-10,12H,5-8H2,(H,19,21)(H,20,22)				lincs	LSM-33434;	;formula	C17H17ClN2O2S
chebi:85798				N-caproyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine		N-hexanoyl-1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine	814.12350	InChI=1S/C45H84NO9P/c1-4-7-10-12-14-16-18-20-21-23-25-27-29-31-34-37-45(49)55-42(41-54-56(50,51)53-39-38-46-43(47)35-32-9-6-3)40-52-44(48)36-33-30-28-26-24-22-19-17-15-13-11-8-5-2/h14,16,20-21,42H,4-13,15,17-19,22-41H2,1-3H3,(H,46,47)(H,50,51)/b16-14-,21-20-/t42-/m1/s1	YJVXUQCRPJIOON-UXSLIEDSSA-N	(14R)-11-hydroxy-6,11,17-trioxo-10,12,16-trioxa-7-aza-11lambda(5)-phosphadotriacontan-14-yl (9Z,12Z)-octadeca-9,12-dienoate	C45H84NO9P	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)CCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC		chebi:61232		formula	C45H84NO9P
chebi:68952				klymollin B		InChI=1S/C26H39ClO9/c1-12(2)19-20-21(26(32,11-27)24(34-15(5)29)22(19)33-14(4)28)18-10-13(3)17(31)8-9-25(7,23(20)35-18)36-16(6)30/h12-13,18-24,32H,8-11H2,1-7H3/t13-,18+,19+,20+,21+,22-,23+,24-,25+,26+/m0/s1	OMJLKRAICPGFIA-CTRDELQLSA-N	CC(C)[C@@H]1[C@H]2[C@H]3O[C@H](C[C@H](C)C(=O)CC[C@@]3(C)OC(C)=O)[C@H]2[C@](O)(CCl)[C@@H](OC(C)=O)[C@H]1OC(C)=O	(1R,2S,3S,4R,4aR,5R,6R,10S,12R,12aS)-1-(chloromethyl)-1-hydroxy-6,10-dimethyl-9-oxo-4-(propan-2-yl)tetradecahydro-5,12-epoxybenzo[10]annulene-2,3,6-triyl triacetate	531.03500	C26H39ClO9		chebi:47622	chebi:3992		pmid	22004052;	;formula	C26H39ClO9;	;reaxys	22123641
chebi:115358				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		FNRFWBTYLPGHMZ-VWKPWSFCSA-N	InChI=1S/C24H35N3O5/c1-6-22(28)27-12-15(2)21(31-5)13-26(4)24(30)19-11-18(25-23(29)17-7-8-17)9-10-20(19)32-14-16(27)3/h9-11,15-17,21H,6-8,12-14H2,1-5H3,(H,25,29)/t15-,16+,21-/m1/s1	C24H35N3O5	445.553	CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@@H]1C)C)OC)C		chebi:24995		lincs	LSM-26815;	;formula	C24H35N3O5
chebi:63864				4,8-dimethylnonanoic acid		CC(C)CCCC(C)CCC(O)=O	4,8-dimethylnonanoic acid	VZPIUNDOWLDCTC-UHFFFAOYSA-N	InChI=1S/C11H22O2/c1-9(2)5-4-6-10(3)7-8-11(12)13/h9-10H,4-8H2,1-3H3,(H,12,13)	4,8-dimethyl-nonanoic acid	186.29120	C11H22O2		chebi:35819	chebi:59554		reaxys	1722883;	;formula	C11H22O2;	;lipid_maps_instance	LMFA01020288
chebi:96468				N-[[(4R,5S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide		C28H35N3O6S	InChI=1S/C28H35N3O6S/c1-20-17-31(21(2)19-32)38(35,36)26-9-8-22(10-13-28(34)11-4-5-12-28)15-24(26)37-25(20)18-30(3)27(33)23-7-6-14-29-16-23/h6-9,14-16,20-21,25,32,34H,4-5,11-12,17-19H2,1-3H3/t20-,21-,25-/m1/s1	WKIFXSCDZKRENS-DNRQZRRGSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)C(=O)C4=CN=CC=C4)[C@H](C)CO	541.661		chebi:25529		lincs	LSM-7847;	;formula	C28H35N3O6S
chebi:32599				magnesium sulfate		magnesium sulphate	120.36860	magnesium sulfate anhydrous	magnesium sulfate	Magnesiumsulfat	MgO4S	MgSO4	magnesium(II) sulfate	[Mg++].[O-]S([O-])(=O)=O	CSNNHWWHGAXBCP-UHFFFAOYSA-L	InChI=1S/Mg.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2	Magnesium sulfate (1:1)				cas	7487-88-9;	;drugbank	DB00653;	;reaxys	4208125;	;formula	MgO4S;	;pmid	8991630
chebi:115532				1-(4-butylphenyl)-3-(4-morpholinyl)thiourea		C15H23N3OS	SJHLDWBNOZHZKI-UHFFFAOYSA-N	CCCCC1=CC=C(C=C1)NC(=S)NN2CCOCC2	InChI=1S/C15H23N3OS/c1-2-3-4-13-5-7-14(8-6-13)16-15(20)17-18-9-11-19-12-10-18/h5-8H,2-4,9-12H2,1H3,(H2,16,17,20)	293.429				lincs	LSM-26989;	;formula	C15H23N3OS
chebi:119326				LSM-30775		C30H34N2O5	InChI=1S/C30H34N2O5/c1-21-17-32(22(2)19-33)29(34)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-36-28(21)18-31(3)30(35)37-24-12-5-4-6-13-24/h4-16,21-22,28,33H,17-20H2,1-3H3/t21-,22-,28+/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OC4=CC=CC=C4)[C@@H](C)CO	502.602	FCGPHHIJUXAVKG-RXYILKCJSA-N		chebi:35618		lincs	LSM-30775;	;formula	C30H34N2O5
chebi:98840				N-[(4R,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		BBRWISDMGXAAHU-MPCDZSKCSA-N	C27H35N3O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C	InChI=1S/C27H35N3O5/c1-18-15-30(20(3)31)19(2)17-35-24-12-11-22(28-26(32)13-21-9-7-6-8-10-21)14-23(24)27(33)29(4)16-25(18)34-5/h6-12,14,18-19,25H,13,15-17H2,1-5H3,(H,28,32)/t18-,19-,25-/m1/s1	481.585		chebi:24995		lincs	LSM-10219;	;formula	C27H35N3O5
chebi:101361				3-[3-[(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6-[(4-methyl-1-piperazinyl)-oxomethyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]-N,N-dimethylbenzamide		CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)C(=O)N(C)C)C(=O)N5CCN(CC5)C	InChI=1S/C34H43N5O4S/c1-34(2,3)44(43)39-22-27-21-28(33(42)38-16-14-37(6)15-17-38)35-31(30(27)29(39)13-18-40)25-11-7-9-23(19-25)24-10-8-12-26(20-24)32(41)36(4)5/h7-12,19-21,29,40H,13-18,22H2,1-6H3/t29-,44-/m1/s1	C34H43N5O4S	617.804	JAGKHPQTGSVHMY-FUGCVYLMSA-N				lincs	LSM-12725;	;formula	C34H43N5O4S
chebi:111217				1-(4-methoxyphenyl)-3-[4-methyl-3-(1-piperidinylsulfonyl)phenyl]thiourea		C20H25N3O3S2	419.564	GXXHYOHYGSDGIM-UHFFFAOYSA-N	InChI=1S/C20H25N3O3S2/c1-15-6-7-17(14-19(15)28(24,25)23-12-4-3-5-13-23)22-20(27)21-16-8-10-18(26-2)11-9-16/h6-11,14H,3-5,12-13H2,1-2H3,(H2,21,22,27)	CC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)OC)S(=O)(=O)N3CCCCC3		chebi:35358		lincs	LSM-22673;	;formula	C20H25N3O3S2
chebi:6064				Isotenulin		C[C@@H]1[C@@H]2[C@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H]2OC(C)=O)OC1=O	InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9-,11+,12+,14-,15-,17+/m1/s1	Isotenulin	C17H22O5	306.354	NEIIKBWBBCJSQU-PUYFHLGZSA-N		chebi:37667		cas	10092-04-3;	;kegg	C09487;	;knapsack	C00003309;	;formula	C17H22O5
chebi:128443				2-(dimethylamino)-N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylacetamide		397.534	KFSCSKZDNNPRDI-ZHALLVOQSA-N	C19H31N3O4S	InChI=1S/C19H31N3O4S/c1-14(2)21(18(24)12-20(3)4)11-16-19(15-9-7-6-8-10-15)17(13-23)22(16)27(5,25)26/h6-10,14,16-17,19,23H,11-13H2,1-5H3/t16-,17-,19-/m1/s1	CC(C)N(C[C@@H]1[C@H]([C@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)CN(C)C				lincs	LSM-39998;	;formula	C19H31N3O4S
chebi:128204				N'-(2-aminophenyl)-N-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		607.785	InChI=1S/C34H49N5O5/c1-23-19-39(24(2)22-40)34(43)18-26-17-27(15-16-30(26)44-31(23)21-38(3)20-25-13-14-25)36-32(41)11-5-4-6-12-33(42)37-29-10-8-7-9-28(29)35/h7-10,15-17,23-25,31,40H,4-6,11-14,18-22,35H2,1-3H3,(H,36,41)(H,37,42)/t23-,24-,31-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO	C34H49N5O5	GUMGJXGNMICTIG-OVMXQCPESA-N				lincs	LSM-39759;	;formula	C34H49N5O5
chebi:119763				1-ethyl-2-methyl-N-[[4-(4-morpholinyl)phenyl]methylideneamino]-5-benzimidazolecarboxamide		C22H25N5O2	KCLNYCJMIPWOSG-UHFFFAOYSA-N	CCN1C(=NC2=C1C=CC(=C2)C(=O)NN=CC3=CC=C(C=C3)N4CCOCC4)C	391.467	InChI=1S/C22H25N5O2/c1-3-27-16(2)24-20-14-18(6-9-21(20)27)22(28)25-23-15-17-4-7-19(8-5-17)26-10-12-29-13-11-26/h4-9,14-15H,3,10-13H2,1-2H3,(H,25,28)				lincs	LSM-31207;	;formula	C22H25N5O2
chebi:82312				7H-Dibenzo[c,g]carbazole		C20H13N	STJXCDGCXVZHDU-UHFFFAOYSA-N	InChI=1S/C20H13N/c1-3-7-15-13(5-1)9-11-17-19(15)20-16-8-4-2-6-14(16)10-12-18(20)21-17/h1-12,21H	267.32390	c1ccc2c3c(ccc2c1)[nH]c1ccc2ccccc2c31				cas	194-59-2;	;kegg	C19221;	;formula	C20H13N
chebi:77612				cis,cis-2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-)		(2Z)-2-azaniumyl-3-[(1Z)-3-oxoprop-1-en-1-yl]but-2-enedioate	InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-1/b2-1-,5-4-	C7H6NO5	(2Z)-2-ammonio-3-[(1Z)-3-oxoprop-1-en-1-yl]but-2-enedioate	cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate	[NH3+]\\C(C([O-])=O)=C(\\C=C/C=O)/C([O-])=O	KACPVQQHDVBVFC-OIFXTYEKSA-M	184.12680		chebi:35693	chebi:33558		formula	C7H6NO5
chebi:109726				7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[(2-oxo-2-thiophen-2-ylethyl)thio]purine-2,6-dione		444.505	C20H17FN4O3S2	LDAMUYGSAJJUBT-UHFFFAOYSA-N	InChI=1S/C20H17FN4O3S2/c1-23-17-16(18(27)24(2)20(23)28)25(10-12-5-7-13(21)8-6-12)19(22-17)30-11-14(26)15-4-3-9-29-15/h3-9H,10-11H2,1-2H3	CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)C3=CC=CS3)CC4=CC=C(C=C4)F				lincs	LSM-21154;	;formula	C20H17FN4O3S2
chebi:126072				[(1S,2aR,8bR)-2-[(2-chlorophenyl)methyl]-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		InChI=1S/C19H21ClN2O/c1-21-11-17-19(14-7-3-5-9-16(14)21)18(12-23)22(17)10-13-6-2-4-8-15(13)20/h2-9,17-19,23H,10-12H2,1H3/t17-,18+,19+/m0/s1	C19H21ClN2O	328.836	RURCVUPVTVMLLB-IPMKNSEASA-N	CN1C[C@H]2[C@H]([C@H](N2CC3=CC=CC=C3Cl)CO)C4=CC=CC=C41				lincs	LSM-37639;	;formula	C19H21ClN2O
chebi:45236				N-(QUINOLIN-8-YL)METHANESULFONAMIDE		XYEPUTZVZYUENX-UHFFFAOYSA-N	N-quinolin-8-ylmethanesulfonamide	N-(QUINOLIN-8-YL)METHANESULFONAMIDE	222.26468	[H]N(c1c([H])c([H])c([H])c2c([H])c([H])c([H])nc12)S(=O)(=O)C([H])([H])[H]	C10H10N2O2S	InChI=1S/C10H10N2O2S/c1-15(13,14)12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7,12H,1H3				lincs	LSM-27989;	;pdbechem	QMS;	;formula	C10H10N2O2S
chebi:98094				3-(4-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S,3S)-3-methoxy-2-methyl-4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butyl]urea		485.575	C21H32FN5O5S	APPCZAALLCDYNG-TXPKVOOTSA-N	InChI=1S/C21H32FN5O5S/c1-15(19(32-5)11-26(4)33(30,31)20-12-25(3)14-23-20)10-27(16(2)13-28)21(29)24-18-8-6-17(22)7-9-18/h6-9,12,14-16,19,28H,10-11,13H2,1-5H3,(H,24,29)/t15-,16-,19+/m0/s1	C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)S(=O)(=O)C2=CN(C=N2)C)OC				lincs	LSM-9473;	;formula	C21H32FN5O5S
chebi:87280				2-methylbutyl 2-acetyloxyacetate		InChI=1S/C9H16O4/c1-4-7(2)5-13-9(11)6-12-8(3)10/h7H,4-6H2,1-3H3	2-methylbutyl (acetyloxy)acetate	CCC(C)COC(=O)COC(C)=O	OBQRYHNHTBHZOI-UHFFFAOYSA-N	188.22090	C9H16O4		chebi:47622		formula	C9H16O4
chebi:116214				N-[3-[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-1-isoindolylidene]-2-thiophenecarboxamide		441.507	InChI=1S/C24H19N5O2S/c1-15-20(24(31)29(28(15)2)16-9-4-3-5-10-16)25-21-17-11-6-7-12-18(17)22(26-21)27-23(30)19-13-8-14-32-19/h3-14H,1-2H3,(H,25,26,27,30)	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC3=NC(=NC(=O)C4=CC=CS4)C5=CC=CC=C53	C24H19N5O2S	HDIQTPDPEVFBGS-UHFFFAOYSA-N				lincs	LSM-27670;	;formula	C24H19N5O2S
chebi:113977				2-cyclopropyl-N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		490.657	InChI=1S/C26H38N2O5S/c1-18(2)7-6-8-21-11-12-25-23(13-21)33-24(16-27(5)26(30)14-22-9-10-22)19(3)15-28(20(4)17-29)34(25,31)32/h11-13,18-20,22,24,29H,7,9-10,14-17H2,1-5H3/t19-,20+,24+/m0/s1	C26H38N2O5S	RFSJWOMDBGLSJS-DCLXLUIPSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)CC3CC3)[C@H](C)CO		chebi:35618		lincs	LSM-25409;	;formula	C26H38N2O5S
chebi:108560				N-[3-[[diethylamino(sulfanylidene)methyl]thio]-1-oxopropyl]carbamic acid (4-methylphenyl) ester		OBDCJJZZJUNMCZ-UHFFFAOYSA-N	InChI=1S/C16H22N2O3S2/c1-4-18(5-2)16(22)23-11-10-14(19)17-15(20)21-13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(H,17,19,20)	C16H22N2O3S2	354.490	CCN(CC)C(=S)SCCC(=O)NC(=O)OC1=CC=C(C=C1)C		chebi:35618		lincs	LSM-19934;	;formula	C16H22N2O3S2
chebi:57568				(3E)-5-oxopent-3-ene-1,2,5-tricarboxylate		(3E)-5-oxopent-3-ene-1,2,5-tricarboxylate	[O-]C(=O)CC(\\C=C\\C(=O)C([O-])=O)C([O-])=O	WHGVLEMQINVDLH-OWOJBTEDSA-K	C8H5O7	(3E)-5-oxopent-3-ene-1,2,5-tricarboxylate trianion	InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b2-1+	213.12110		chebi:27092		beilstein	5874023;	;formula	C8H5O7
chebi:100890				(2S,3R,4S)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		InChI=1S/C17H15FN2O3S/c18-13-6-8-14(9-7-13)24(22,23)20-15(10-19)17(16(20)11-21)12-4-2-1-3-5-12/h1-9,15-17,21H,11H2/t15-,16-,17-/m1/s1	C1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2C#N)S(=O)(=O)C3=CC=C(C=C3)F)CO	346.378	LIAUQGYQVCFFMZ-BRWVUGGUSA-N	C17H15FN2O3S				lincs	LSM-12264;	;formula	C17H15FN2O3S
chebi:51227				magnesium octaethylporphyrin		2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphine magnesium(II)	CCC1=C(CC)C2=[N]3C1=Cc1c(CC)c(CC)c4C=C5C(CC)=C(CC)C6=[N]5[Mg]3(n14)n1c(=C2)c(CC)c(CC)c1=C6	557.06652	C36H44MgN4	InChI=1S/C36H44N4.Mg/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/q-2;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;	2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphine magnesium	[2,3,7,8,12,13,17,18-octaethylporphyrinato(2-)-kappa(4)N(21),N(22),N(23),N(24)]magnesium	TVLQTHMQVIWHGP-XTPDIVBZSA-N	MgOEP				beilstein	1235208;	;cas	20910-35-4;	;gmelin	90834;	;formula	C36H44MgN4
chebi:16497		chebi:10497	chebi:14076	chebi:19247		dGTP		C10H16N5O13P3	InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1	dGTP	2'-Deoxyguanosine 5'-triphosphate	2'-deoxyguanosine 5'-triphosphate	HAAZLUGHYHWQIW-KVQBGUIXSA-N	2'-deoxyguanosine 5'-(tetrahydrogen triphosphate)	Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1	Deoxyguanosine 5'-triphosphate	Deoxyguanosine triphosphate	507.18122		chebi:37042		pdbechem	DGT;	;kegg	C00286;	;hmdb	HMDB01440;	;ecmdb	ECMDB01440;	;formula	C10H16N5O13P3;	;cas	2564-35-4;	;drugbank	DB02181;	;knapsack	C00019346;	;reaxys	73481;	;ymdb	YMDB00744;	;pmid	11096070	7929110	22844265
chebi:100858				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		C21H25N3O6S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=N4	JZVGIVMTJSWJDH-WRGRXTPVSA-N	InChI=1S/C21H25N3O6S/c1-31(27,28)24-13-5-6-18-16(8-13)17-9-15(29-19(12-25)21(17)30-18)10-20(26)23-11-14-4-2-3-7-22-14/h2-8,15,17,19,21,24-25H,9-12H2,1H3,(H,23,26)/t15-,17-,19-,21+/m0/s1	447.507		chebi:35358		lincs	LSM-12232;	;formula	C21H25N3O6S
chebi:33316				helium(2+)		InChI=1S/He/q+2	LBDSXVIYZYSRII-UHFFFAOYSA-N	He(2+)	[He++]	helium(2+)	He	4.00260		chebi:33315		formula	He
chebi:3002				beclomethasone dipropionate		Inalone	Aldecin	Propaderm	Beclomet	Beclometasone dipropionate	Becloforte	Sanasthmyl	Vancenase	Becloval	Beclorhinol	Sanasthmax	Entyderma	521.04188	Aerobec	Viarox	Becodisks	Vanceril	Anceron	Beclomethasone dipropionate	Beclovent	9-chloro-11beta-hydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate	Rino-Clenil	(11beta,16beta)-9-chloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl dipropanoate	Andion	InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1	Beconasol	Beconase	Becotide	C28H37ClO7	[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	beclometasone 17,21-dipropionate	KUVIULQEHSCUHY-XYWKZLDCSA-N	Korbutone	Beclacin	Clenil-A	(11beta,16beta)-9-chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione	9-chloro-16beta-methyl-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 17,21-dipropionate	Viarex		chebi:36885	chebi:77166	chebi:36243	chebi:51689		wikipedia	Beclometasone_dipropionate;	;cas	5534-09-8;	;kegg	D00689	C07813;	;formula	C28H37ClO7;	;patent	US3312590;	;beilstein	3638107;	;drugbank	DB00394;	;pmid	12938103	19747642	16920559	18694371;	;reaxys	3638107
chebi:80044				Myxochromide S1		C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C(=O)N(C)[C@H]1[C@@H](C)OC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC1=O	722.87080	InChI=1S/C38H54N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(46)44(7)33-28(6)52-38(51)29(22-23-31(39)45)42-35(48)27(5)40-34(47)26(4)41-36(49)30(24-25(2)3)43-37(33)50/h8-21,25-30,33H,22-24H2,1-7H3,(H2,39,45)(H,40,47)(H,41,49)(H,42,48)(H,43,50)/b9-8+,11-10+,13-12+,15-14+,17-16+,19-18+,21-20+/t26-,27-,28+,29-,30-,33-/m0/s1	BHYCLFCOZPICKT-CNDSVILGSA-N	C38H54N6O8		chebi:35213		kegg	C15714;	;formula	C38H54N6O8
chebi:119997				4-[[3-[(2-chlorophenyl)methyl]-5-cyclopropyl-7-triazolo[4,5-d]pyrimidinyl]amino]-N,N-dimethylbenzenesulfonamide		OWCNMPULVFDBBD-UHFFFAOYSA-N	C22H22ClN7O2S	CN(C)S(=O)(=O)C1=CC=C(C=C1)NC2=NC(=NC3=C2N=NN3CC4=CC=CC=C4Cl)C5CC5	InChI=1S/C22H22ClN7O2S/c1-29(2)33(31,32)17-11-9-16(10-12-17)24-21-19-22(26-20(25-21)14-7-8-14)30(28-27-19)13-15-5-3-4-6-18(15)23/h3-6,9-12,14H,7-8,13H2,1-2H3,(H,24,25,26)	483.976		chebi:35358		lincs	LSM-31440;	;formula	C22H22ClN7O2S
chebi:91911				N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-N-(2-furanylmethyl)-2-pyridinecarboxamide		InChI=1S/C22H29N3O3/c1-3-22(2,21(27)24-17-10-5-4-6-11-17)25(16-18-12-9-15-28-18)20(26)19-13-7-8-14-23-19/h7-9,12-15,17H,3-6,10-11,16H2,1-2H3,(H,24,27)	CCC(C)(C(=O)NC1CCCCC1)N(CC2=CC=CO2)C(=O)C3=CC=CC=N3	383.485	GGASVRVMOZGIMT-UHFFFAOYSA-N	C22H29N3O3				lincs	LSM-1849;	;formula	C22H29N3O3
chebi:104133				3-(hydrazinylmethyl)phenol		C7H10N2O	C1=CC(=CC(=C1)O)CNN	138.167	OFKWWALNMPEOSZ-UHFFFAOYSA-N	InChI=1S/C7H10N2O/c8-9-5-6-2-1-3-7(10)4-6/h1-4,9-10H,5,8H2				lincs	LSM-15491;	;formula	C7H10N2O
chebi:117918				2-[(2R,5R,6R)-5-[[(cyclopentylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(4-fluorophenyl)methyl]acetamide		407.480	C1CCC(C1)NC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCC3=CC=C(C=C3)F	YXHXOQQNNYPEQC-QRVBRYPASA-N	C21H30FN3O4	InChI=1S/C21H30FN3O4/c22-15-7-5-14(6-8-15)12-23-20(27)11-17-9-10-18(19(13-26)29-17)25-21(28)24-16-3-1-2-4-16/h5-8,16-19,26H,1-4,9-13H2,(H,23,27)(H2,24,25,28)/t17-,18-,19+/m1/s1				lincs	LSM-29367;	;formula	C21H30FN3O4
chebi:121029				3-(4-ethylphenyl)-4-hydroxy-4-[oxo-[4-(2-pyridinyl)-1-piperazinyl]methyl]-1H-quinazolin-2-one		CCC1=CC=C(C=C1)N2C(=O)NC3=CC=CC=C3C2(C(=O)N4CCN(CC4)C5=CC=CC=N5)O	457.525	BTIZKDZMKAHNNN-UHFFFAOYSA-N	C26H27N5O3	InChI=1S/C26H27N5O3/c1-2-19-10-12-20(13-11-19)31-25(33)28-22-8-4-3-7-21(22)26(31,34)24(32)30-17-15-29(16-18-30)23-9-5-6-14-27-23/h3-14,34H,2,15-18H2,1H3,(H,28,33)				lincs	LSM-32472;	;formula	C26H27N5O3
chebi:126850				[(8S,9R,10R)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-(3-pyridinyl)methanone		InChI=1S/C28H31N3O3/c1-34-26-9-3-2-8-23(26)20-10-12-21(13-11-20)27-24-18-30(28(33)22-7-6-14-29-17-22)15-4-5-16-31(24)25(27)19-32/h2-3,6-14,17,24-25,27,32H,4-5,15-16,18-19H2,1H3/t24-,25+,27-/m1/s1	C28H31N3O3	COC1=CC=CC=C1C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@H]3CO)C(=O)C5=CN=CC=C5	KAWIPUFCWVTOPB-CMTIAEDTSA-N	457.565				lincs	LSM-38413;	;formula	C28H31N3O3
chebi:93726				N-[(4R)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-pyridinecarboxamide		InChI=1S/C19H16F2N4O/c20-12-7-8-18(14(21)10-12)25-17-6-3-5-15(13(17)11-23-25)24-19(26)16-4-1-2-9-22-16/h1-2,4,7-11,15H,3,5-6H2,(H,24,26)/t15-/m1/s1	C1C[C@H](C2=C(C1)N(N=C2)C3=C(C=C(C=C3)F)F)NC(=O)C4=CC=CC=N4	C19H16F2N4O	NEHMBGOWUSGTLI-OAHLLOKOSA-N	354.354				lincs	LSM-4220;	;formula	C19H16F2N4O
chebi:93051				6-fluoro-2-[(6-fluoro-1H-benzimidazol-2-yl)methoxymethyl]-1H-benzimidazole		C16H12F2N4O	UCYKBUFMLZUPTK-UHFFFAOYSA-N	C1=CC2=C(C=C1F)NC(=N2)COCC3=NC4=C(N3)C=C(C=C4)F	314.290	InChI=1S/C16H12F2N4O/c17-9-1-3-11-13(5-9)21-15(19-11)7-23-8-16-20-12-4-2-10(18)6-14(12)22-16/h1-6H,7-8H2,(H,19,21)(H,20,22)				lincs	LSM-3334;	;formula	C16H12F2N4O
chebi:28184		chebi:2263	chebi:20789		7-ethoxycoumarin		7-Ethoxycoumarin	C11H10O3	Ethylumbelliferone	190.19530	7-ethoxy-2H-1-benzopyran-2-one	CCOc1ccc2ccc(=O)oc2c1	InChI=1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3	herniarin	LIFAQMGORKPVDH-UHFFFAOYSA-N		chebi:35618		cas	31005-02-4;	;kegg	C11052;	;formula	C11H10O3
chebi:108195				2-[(2-nitrophenyl)methylthio]-1,3-benzoxazole		286.307	C1=CC=C(C(=C1)CSC2=NC3=CC=CC=C3O2)[N+](=O)[O-]	WRHRPRGUICELEZ-UHFFFAOYSA-N	C14H10N2O3S	InChI=1S/C14H10N2O3S/c17-16(18)12-7-3-1-5-10(12)9-20-14-15-11-6-2-4-8-13(11)19-14/h1-8H,9H2				lincs	LSM-19572;	;formula	C14H10N2O3S
chebi:15735		chebi:8957	chebi:22045	chebi:12765		S-formylmycothiol		(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-S-formyl-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside	514.50248	S-formylmycothiol	InChI=1S/C18H30N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h4,6-16,18,21,24-30H,2-3H2,1H3,(H,19,23)(H,20,31)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1	C18H30N2O13S	[H]C(=O)SC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	S-Formylmycothiol	JFPVMCRFDBEEHF-QFVXKRNMSA-N	1D-1-O-[2-(N-acetyl-S-formyl-L-cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-myo-inositol		chebi:37449		kegg	C06718;	;formula	C18H30N2O13S
chebi:29185		chebi:15181	chebi:10685		tRNA(Lys)		lysine tRNA	C10H17O10PR2(C5H8O6PR)n	tRNA(Lys)	transfer RNA-Lys		chebi:17843		kegg	C01646;	;formula	C10H17O10PR2(C5H8O6PR)n
chebi:127355				LSM-38913		415.484	C[C@@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)10-9-16-6-8-19(28-4)20(30-16)13-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16+,19-,20+/m1/s1	QGQQBUILFZGYME-NVRFMJDISA-N	C22H29N3O5		chebi:24995		lincs	LSM-38913;	;formula	C22H29N3O5
chebi:51231				DAPI		4',6-diamidinophenyl-indole	277.32380	C16H15N5	InChI=1S/C16H15N5/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13/h1-8,21H,(H3,17,18)(H3,19,20)	4',6-diamidino-2-phenylindole	2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide	NC(=N)c1ccc(cc1)-c1cc2ccc(cc2[nH]1)C(N)=N	2-(4-(aminoiminomethyl)phenyl)-1H-indole-6-carboximidamide	FWBHETKCLVMNFS-UHFFFAOYSA-N				beilstein	3557399;	;cas	47165-04-8;	;formula	C16H15N5
chebi:84658				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/22:0)		InChI=1S/C88H156N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-62(107)92-52(53(102)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-120-82-71(113)70(112)74(60(46-97)123-82)125-84-73(115)80(131-88(86(118)119)41-55(104)64(90-50(4)100)78(129-88)67(109)57(106)43-94)75(61(47-98)124-84)126-81-65(91-51(5)101)76(68(110)58(44-95)121-81)127-83-72(114)79(69(111)59(45-96)122-83)130-87(85(116)117)40-54(103)63(89-49(3)99)77(128-87)66(108)56(105)42-93/h36,38,52-61,63-84,93-98,102-106,108-115H,6-35,37,39-48H2,1-5H3,(H,89,99)(H,90,100)(H,91,101)(H,92,107)(H,116,117)(H,118,119)/b38-36+/t52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67+,68-,69-,70+,71+,72+,73+,74+,75-,76+,77+,78+,79-,80+,81-,82+,83-,84-,87-,88-/m0/s1	(2S,3R,4E)-2-(docosanoylamino)-3-hydroxyoctadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	1894.18360	BFLPUKRPRZRARE-ALVQOSIFSA-N	GD1-d18:1/22:0	C88H156N4O39		chebi:36542		formula	C88H156N4O39;	;lipid_maps_instance	LMSP0601AS04
chebi:96438				N-[[(2R,3R)-8-(3-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		506.594	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	C28H34N4O5	JPQXACXLPZYWDI-RRQZXNHTSA-N	InChI=1S/C28H34N4O5/c1-18-15-32(19(2)17-33)28(35)24-12-23(22-6-4-5-20(11-22)13-29)14-30-26(24)37-25(18)16-31(3)27(34)21-7-9-36-10-8-21/h4-6,11-12,14,18-19,21,25,33H,7-10,15-17H2,1-3H3/t18-,19-,25+/m1/s1				lincs	LSM-7817;	;formula	C28H34N4O5
chebi:39288				hexafluoroaluminate(3-)		hexafluoridoaluminate(3-)	AlF6(3-)	[AlF6](3-)	(OC-6-11)-hexafluoroaluminate(3-)	AlF6	F[Al-3](F)(F)(F)(F)F	SEGUCIUJQMRTGG-UHFFFAOYSA-H	140.97196	InChI=1S/Al.6FH/h;6*1H/q+3;;;;;;/p-6				cas	21340-03-4;	;gmelin	68810;	;formula	AlF6;	;molbase	790
chebi:21868				N(6)-(5'-adenylyl)-L-lysine		WEMWOGPFXCHOOW-OPYVMVOTSA-N	NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(NCCCC[C@@H](C(O)=O)N)O)[C@@H](O)[C@H]3O	InChI=1S/C16H26N7O8P/c17-8(16(26)27)3-1-2-4-22-32(28,29)30-5-9-11(24)12(25)15(31-9)23-7-21-10-13(18)19-6-20-14(10)23/h6-9,11-12,15,24-25H,1-5,17H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/t8-,9+,11+,12+,15+/m0/s1	AMP-lysine	475.394	C16H26N7O8P				formula	C16H26N7O8P
chebi:4676				dodecanedioic acid		1,12-dodecanedioic acid	InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)	1,10-dicarboxydecane	dodecanedioic acid	TVIDDXQYHWJXFK-UHFFFAOYSA-N	Dodecanedioic acid	C12H22O4	230.30068	OC(=O)CCCCCCCCCCC(O)=O	1,10-decanedicarboxylic acid	decamethylenedicarboxylic acid		chebi:28383		kegg	C02678;	;formula	C12H22O4;	;lipid_maps_instance	LMFA01170009;	;agr	IND44425877;	;patent	EP2407444	KR20110125221	DE102007054497	EP2389349	WO2010085712;	;metacyc	CPD-10670;	;pmid	19222421	9591306	24166667	2302418	22242741	19428350	11544559;	;cas	693-23-2;	;hmdb	HMDB00623;	;gmelin	261693;	;beilstein	1782580;	;reaxys	1782580
chebi:105708				1-[5-hydroxy-3-methyl-5-(3-pyridinyl)-4H-pyrazol-1-yl]-2-(4-methylphenyl)ethanone		C18H19N3O2	309.363	CC1=NN(C(C1)(C2=CN=CC=C2)O)C(=O)CC3=CC=C(C=C3)C	InChI=1S/C18H19N3O2/c1-13-5-7-15(8-6-13)10-17(22)21-18(23,11-14(2)20-21)16-4-3-9-19-12-16/h3-9,12,23H,10-11H2,1-2H3	VXINZSUGKXKAJC-UHFFFAOYSA-N		chebi:22160		lincs	LSM-17070;	;formula	C18H19N3O2
chebi:37373				(S)-3-hydroxyisobutyric acid		InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1	104.10452	(2S)-3-hydroxy-2-methylpropanoic acid	(S)-3-hydroxy-2-methylpropanoic acid	C4H8O3	C[C@@H](CO)C(O)=O	(S)-3-hydroxy-2-methylpropionic acid	DBXBTMSZEOQQDU-VKHMYHEASA-N		chebi:18064		beilstein	4654444	4654447	4654446;	;kegg	C06001;	;formula	C4H8O3
chebi:72790				HDoHE		344.48770	hydroxydocosahexaenoic acid	hydroxydocosahexaenoic acids	hydroxy DHA	C22H32O3		chebi:15904	chebi:131863	chebi:24654	chebi:26208		formula	C22H32O3
chebi:96319				N-[[(2S,3R)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(2-pyridinyl)acetamide		C28H31FN4O4	506.570	InChI=1S/C28H31FN4O4/c1-18-15-33(19(2)17-34)28(36)24-12-21(20-7-9-22(29)10-8-20)14-31-27(24)37-25(18)16-32(3)26(35)13-23-6-4-5-11-30-23/h4-12,14,18-19,25,34H,13,15-17H2,1-3H3/t18-,19-,25-/m1/s1	ZMBSZSRZHSICHB-MPCDZSKCSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)F)O[C@@H]1CN(C)C(=O)CC4=CC=CC=N4)[C@H](C)CO				lincs	LSM-7698;	;formula	C28H31FN4O4
chebi:116460				N-[[(2-chloro-3-pyridinyl)amino]-sulfanylidenemethyl]-2-furancarboxamide		InChI=1S/C11H8ClN3O2S/c12-9-7(3-1-5-13-9)14-11(18)15-10(16)8-4-2-6-17-8/h1-6H,(H2,14,15,16,18)	C1=CC(=C(N=C1)Cl)NC(=S)NC(=O)C2=CC=CO2	ACHZMBMZCATIQR-UHFFFAOYSA-N	281.720	C11H8ClN3O2S		chebi:36055		lincs	LSM-27914;	;formula	C11H8ClN3O2S
chebi:111011				4-chloro-N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C30H44ClN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22+,23-,29+/m0/s1	LZRQCLPDICKWHD-LQZKXZFMSA-N	C30H44ClN3O6S	610.207	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl		chebi:24995		lincs	LSM-22454;	;formula	C30H44ClN3O6S
chebi:125283				(2R,3R)-1-(2,3-dihydro-1H-inden-2-yl)-2-[4-(hydroxymethyl)-2-iodophenyl]-3-[(4-methylphenyl)thio]-5-oxo-N-propan-2-yl-3-pyrrolidinecarboxamide		640.577	XIEZTGHUGZSGMS-BVRKHOPBSA-N	CC1=CC=C(C=C1)S[C@@]2(CC(=O)N([C@@H]2C3=C(C=C(C=C3)CO)I)C4CC5=CC=CC=C5C4)C(=O)NC(C)C	InChI=1S/C31H33IN2O3S/c1-19(2)33-30(37)31(38-25-11-8-20(3)9-12-25)17-28(36)34(24-15-22-6-4-5-7-23(22)16-24)29(31)26-13-10-21(18-35)14-27(26)32/h4-14,19,24,29,35H,15-18H2,1-3H3,(H,33,37)/t29-,31-/m1/s1	C31H33IN2O3S				lincs	LSM-36754;	;formula	C31H33IN2O3S
chebi:98225				(2S,3S,4R)-2-cyano-N-(4-fluorophenyl)-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidine-1-carboxamide		InChI=1S/C23H19FN4O2/c24-18-7-9-19(10-8-18)27-23(30)28-20(12-25)22(21(28)14-29)16-5-3-15(4-6-16)17-2-1-11-26-13-17/h1-11,13,20-22,29H,14H2,(H,27,30)/t20-,21+,22+/m1/s1	C23H19FN4O2	C1=CC(=CN=C1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@@H]3C#N)C(=O)NC4=CC=C(C=C4)F)CO	OSGUSCSJMGIYLG-FSSWDIPSSA-N	402.422				lincs	LSM-9604;	;formula	C23H19FN4O2
chebi:67293				1,3-diacetylvilasinin		512.63440	WGBLBVXSYGYVPN-VQDQNZKNSA-N	CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]3[C@@H](OC[C@]13C)[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](CC=C12)c1ccoc1	InChI=1S/C30H40O7/c1-16(31)36-22-13-23(37-17(2)32)30(6)21-9-11-27(3)19(18-10-12-34-14-18)7-8-20(27)29(21,5)26(33)24-25(30)28(22,4)15-35-24/h8,10,12,14,19,21-26,33H,7,9,11,13,15H2,1-6H3/t19-,21-,22+,23-,24+,25-,26+,27-,28+,29-,30-/m0/s1	C30H40O7	(1S,3R,3aR,5aR,6S,6aR,9R,9aS,11aR,11bR,11cR)-9-(furan-3-yl)-6-hydroxy-3a,6a,9a,11b-tetramethyl-1,2,3,3a,4,5a,6,6a,8,9,9a,10,11,11a,11b,11c-hexadecahydrocyclopenta[7,8]phenanthro[10,1-bc]furan-1,3-diyl diacetate		chebi:35681	chebi:47622		pmid	21381696;	;formula	C30H40O7;	;reaxys	8023231
chebi:65468				bauhinoxepin A		C20H18O4	3,3,5-trimethyl-3H-chromeno[6,5-b][1]benzoxepine-6,11-diol	322.35450	InChI=1S/C20H18O4/c1-11-17(22)19-12(13-9-10-20(2,3)24-18(11)13)7-8-14-15(21)5-4-6-16(14)23-19/h4-10,21-22H,1-3H3	Cc1c(O)c2Oc3cccc(O)c3C=Cc2c2C=CC(C)(C)Oc12	BQFBLGBPUARBGM-UHFFFAOYSA-N		chebi:37407		reaxys	9794360;	;formula	C20H18O4
chebi:113444				3-fluoro-N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C22H32FN5O5S/c1-16-12-27(17(2)14-29)22(30)8-5-9-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-7-4-6-18(23)10-20/h4,6-7,10-11,16-17,21,29H,5,8-9,12-15H2,1-3H3/t16-,17+,21-/m0/s1	KYGBGAWZQIYPEA-FVJLSDCUSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)[C@H](C)CO	C22H32FN5O5S	497.585		chebi:24995		lincs	LSM-24854;	;formula	C22H32FN5O5S
chebi:128087				1-[(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-butanone		InChI=1S/C23H31N3O3/c1-3-4-20(28)26-13-23(14-26)12-25(10-15-5-6-15)19(11-27)22-21(23)17-8-7-16(29-2)9-18(17)24-22/h7-9,15,19,24,27H,3-6,10-14H2,1-2H3/t19-/m0/s1	CCCC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5CC5	C23H31N3O3	397.511	WEHHXPNDTZVABV-IBGZPJMESA-N				lincs	LSM-39643;	;formula	C23H31N3O3
chebi:128133				(2R)-2-[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC=CC=C3F)[C@H](C)CO	FMAAXSCNYRSPNB-YPCDYVTLSA-N	C27H36FN3O4S	InChI=1S/C27H36FN3O4S/c1-20-16-31(21(2)19-32)36(33,34)27-13-12-22(9-8-14-29(3)4)15-25(27)35-26(20)18-30(5)17-23-10-6-7-11-24(23)28/h6-7,10-13,15,20-21,26,32H,14,16-19H2,1-5H3/t20-,21-,26+/m1/s1	517.658				lincs	LSM-39688;	;formula	C27H36FN3O4S
chebi:99217				3-chloro-N-[(2R)-1-hydroxypropan-2-yl]-N-[(2S,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide		InChI=1S/C23H33ClN2O6S2/c1-17-9-11-21(12-10-17)33(28,29)25(4)15-23(32-5)18(2)14-26(19(3)16-27)34(30,31)22-8-6-7-20(24)13-22/h6-13,18-19,23,27H,14-16H2,1-5H3/t18-,19+,23-/m0/s1	533.104	C23H33ClN2O6S2	CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@@H]([C@@H](C)CN([C@H](C)CO)S(=O)(=O)C2=CC(=CC=C2)Cl)OC	FYUSSFRUYFLLAK-YYDVJCTNSA-N		chebi:35358		lincs	LSM-10596;	;formula	C23H33ClN2O6S2
chebi:88733				11-beta-Hydroxyandrosterone-3-glucuronide		C25H38O9	InChI=1S/C25H38O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-15,17-21,23,26,28-30H,3-10H2,1-2H3,(H,31,32)/t11-,12+,13-,14-,15-,17+,18-,19-,20+,21-,23+,24-,25-/m0/s1	BRPLOVMHAFXVOQ-HUMIJZDLSA-N	11beta-hydroxyandrosterone 3-glucuronide	482.565	O[C@@H]1[C@@]2([C@@]3([C@@](CC[C@]2([C@]4([C@](C1)(C(=O)CC4)C)[H])[H])(C[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)CC3)[H])C)[H]	(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5R,7S,10S,11S,15S,17S)-17-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-2-carboxylic acid	11-beta-Hydroxyetiocholanolone-3-glucuronide		chebi:26763		hmdb	HMDB10351;	;metacyc	Beta-D-Glucuronides;	;formula	C25H38O9;	;pmid	22624806
chebi:31721				Irsogladine maleate		Irsogladine maleate	Gaslon N (TN)	2,4-Diamino-6-(2,5-dichlorophenyl)-s-triazine maleate	C9H7Cl2N5.C4H4O4				cas	84504-69-8;	;kegg	D01658;	;formula	C9H7Cl2N5.C4H4O4
chebi:118855				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide		InChI=1S/C19H28N4O4S/c24-13-16-15(21-17(25)6-10-23-8-2-1-3-9-23)5-4-14(27-16)12-18(26)22-19-20-7-11-28-19/h4-5,7,11,14-16,24H,1-3,6,8-10,12-13H2,(H,21,25)(H,20,22,26)/t14-,15-,16+/m1/s1	C19H28N4O4S	C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=NC=CS3	DDEXDZVSNNOFMF-OAGGEKHMSA-N	408.517				lincs	LSM-30304;	;formula	C19H28N4O4S
chebi:82316				3,3'-Dichloro-4,4'-diaminodiphenyl ether		C12H10Cl2N2O	269.12700	IVVWBIJMWBNKFV-UHFFFAOYSA-N	Nc1ccc(Oc2ccc(N)c(Cl)c2)cc1Cl	InChI=1S/C12H10Cl2N2O/c13-9-5-7(1-3-11(9)15)17-8-2-4-12(16)10(14)6-8/h1-6H,15-16H2		chebi:35618		cas	28434-86-8;	;kegg	C19226;	;formula	C12H10Cl2N2O
chebi:16427		chebi:22874	chebi:3101	chebi:13900		mono(glucosyluronic acid)bilirubin		Bilirubin monoglucuronide	CC1=C(C=C)\\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C=C)=C\\3C)c(C)c2CCC(O)=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c1C	ARBDURHEPGRPSR-GEADQAOESA-N	InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/b26-13+,27-14+/t32-,33-,34+,35-,39+/m0/s1	C39H44N4O12	Bilirubin glucuronide	1-O-{3-[8-(carboxyethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-dien-12-yl]propanoyl}-beta-D-glucopyranuronic acid	760.78630	Bilirubin glucuronate	Bilirubin-glucuronoside		chebi:22872		cas	27071-67-6;	;kegg	C03374;	;formula	C39H44N4O12
chebi:69187				Methyl palmitate		C17H34O2	270.45070	Methyl palmitate	FLIACVVOZYBSBS-UHFFFAOYSA-N	CCCCCCCCCCCCCCCC(=O)OC	InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3	Hexadecanoate methyl ester	Methyl palmitic acid	Hexadecanoic acid methyl ester	methyl hexadecanoate	Methyl hexadecanoate		chebi:4986		kegg	C16995;	;hmdb	HMDB61859;	;formula	C17H34O2;	;cas	112-39-0;	;pmid	118159	21240761	22148193	24421258	13827622	8130610	3833822	1707612	12939035	12143008	13018208	12872920;	;chemidplus	0000112390
chebi:133607				m-hydroxyhippurate		InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)/p-1	(3-hydroxybenzamido)acetate	3-hydroxyhippurate	N-(3-hydroxybenzoyl)glycinate	XDOFWFNMYJRHEW-UHFFFAOYSA-M	OC=1C=C(C(=O)NCC([O-])=O)C=CC1	194.164	meta-hydroxyhippurate	C9H8NO4		chebi:57670	chebi:35757		reaxys	25327110;	;formula	C9H8NO4
chebi:79567				11,17-Dimethyl-5alpha-androstane-11beta,17beta-diol		C21H36O2	320.50930	InChI=1S/C21H36O2/c1-18-11-6-5-7-14(18)8-9-15-16-10-12-21(4,23)19(16,2)13-20(3,22)17(15)18/h14-17,22-23H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,19+,20+,21+/m1/s1	C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3[C@@](C)(O)C[C@]12C	AUJYFVLNTWWEIM-NDUYDNQLSA-N				kegg	C15047;	;formula	C21H36O2
chebi:86757				lignin cw compound-2064		COC=1C=C(CCCOC(CCC2=CC=C(C=C2)O)=O)C=C(C1O)OC	YNDKCABGAZIECJ-UHFFFAOYSA-N	InChI=1S/C20H24O6/c1-24-17-12-15(13-18(25-2)20(17)23)4-3-11-26-19(22)10-7-14-5-8-16(21)9-6-14/h5-6,8-9,12-13,21,23H,3-4,7,10-11H2,1-2H3	C20H24O6	360.15728848799995		chebi:51683		formula	C20H24O6
chebi:101111				LSM-12480		C23H30N2O3	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CNC)[C@H](C)CO	382.497	InChI=1S/C23H30N2O3/c1-16-13-25(17(2)14-26)23(27)21-11-7-6-10-20(21)19-9-5-4-8-18(19)15-28-22(16)12-24-3/h4-11,16-17,22,24,26H,12-15H2,1-3H3/t16-,17+,22+/m0/s1	VMUIUYUBOUUZSN-GSHUGGBRSA-N				lincs	LSM-12480;	;formula	C23H30N2O3
chebi:68304				dihydrovittatine Trifluoroacetic acid		OC(=O)C(F)(F)F.[H][C@]12C[C@H](O)CC[C@@]11CCN2Cc2cc3OCOc3cc12	DARMMWHFPMFELE-KFXFNPATSA-N	C18H20F3NO5	InChI=1S/C16H19NO3.C2HF3O2/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13;3-2(4,5)1(6)7/h5,7,11,15,18H,1-4,6,8-9H2;(H,6,7)/t11-,15+,16+;/m1./s1	387.35030				pmid	21314165;	;formula	C18H20F3NO5
chebi:124399				1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C32H44N4O6	RFZFPTSDEPYSRK-DGIFUFQNSA-N	580.716	InChI=1S/C32H44N4O6/c1-21-16-36(22(2)19-37)31(38)14-24-13-25(33-32(39)34-26-10-12-28-29(15-26)41-20-40-28)9-11-27(24)42-30(21)18-35(3)17-23-7-5-4-6-8-23/h9-13,15,21-23,30,37H,4-8,14,16-20H2,1-3H3,(H2,33,34,39)/t21-,22+,30+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CN(C)CC5CCCCC5)[C@@H](C)CO				lincs	LSM-35841;	;formula	C32H44N4O6
chebi:80435				Malonylshisonin		InChI=1S/C39H38O21/c40-18-5-1-16(2-6-18)3-8-29(46)54-14-26-31(48)34(51)36(53)39(60-26)58-25-12-20-23(56-37(25)17-4-7-21(42)22(43)9-17)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1	HCZDGTUAMVKZNE-KMKFZPLVSA-O	O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)cc3[o+]c(c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc23)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O	C39H39O21	843.71440		chebi:71583		kegg	C16299;	;knapsack	C00006824;	;formula	C39H39O21
chebi:30717				tetrafluoro(oxo)peroxomolybdate(2-)		IEVULHULRRYNLZ-UHFFFAOYSA-J	tetrafluoridooxidoperoxidomolybdate(2-)	F4MoO3	InChI=1S/4FH.Mo.O2.O/c;;;;;1-2;/h4*1H;;;/q;;;;+4;-2;/p-4	tetrafluorooxoperoxomolybdate(2-)	[MoF4O(O2)](2-)	tetrafluoridooxidoperoxidomolybdate(VI)	F[Mo--]1(F)(F)(F)(=O)OO1	219.93181				gmelin	325651;	;molbase	1047;	;formula	F4MoO3
chebi:63984				eoxin C4		625.77400	14,15-Leukotriene C4	InChI=1S/C30H47N3O9S/c1-2-3-12-15-24(34)25(16-13-10-8-6-4-5-7-9-11-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h4,6-10,13,16,22-25,34H,2-3,5,11-12,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b6-4-,9-7-,10-8+,16-13+/t22-,23-,24-,25+/m0/s1	EXC4	C30H47N3O9S	14,15-LTC4	OBQVBASHEWLKCQ-PKBWNXTMSA-N	15S-hydroxy,14R-(S-glutathionyl)-5Z,8Z,10E,12E-eicosatetraenoic acid	L-gamma-glutamyl-S-[(6S,7R,8E,10E,12Z,15Z)-19-carboxy-6-hydroxynonadeca-8,10,12,15-tetraen-7-yl]-L-cysteinylglycine	CCCCC[C@H](O)[C@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)\\C=C\\C=C\\C=C/C\\C=C/CCCC(O)=O		chebi:25029		patent	WO2008001079	US2009247634;	;lipid_maps_instance	LMFA03020031;	;pmid	19438588	18184802;	;formula	C30H47N3O9S;	;reaxys	19521975
chebi:69354				14-hydroxy-6,12-muuroloadien-15-oic acid		250.33340	JSCXVSJJZJIGJC-WTDIUWLJSA-N	(4aS,5S,8S,8aR)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid	InChI=1S/C15H22O3/c1-9-3-5-13(10(2)8-16)14-7-11(15(17)18)4-6-12(9)14/h7,9,12-14,16H,2-6,8H2,1H3,(H,17,18)/t9-,12-,13+,14-/m0/s1	C[C@H]1CC[C@@H]([C@H]2C=C(CC[C@@H]12)C(O)=O)C(=C)CO	C15H22O3		chebi:35868	chebi:79020		pmid	21877688;	;formula	C15H22O3;	;reaxys	22617080
chebi:127715				1-[(2S,3R)-3-[4-(3-fluorophenyl)phenyl]-2-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-1,6-diazaspiro[3.3]heptan-6-yl]-2-methoxyethanone		GYMYVWYUEUGNPR-NFBKMPQASA-N	C24H27FN2O5	COCC(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)COC)CO)C3=CC=C(C=C3)C4=CC(=CC=C4)F	InChI=1S/C24H27FN2O5/c1-31-12-21(29)26-14-24(15-26)23(20(11-28)27(24)22(30)13-32-2)17-8-6-16(7-9-17)18-4-3-5-19(25)10-18/h3-10,20,23,28H,11-15H2,1-2H3/t20-,23-/m1/s1	442.481				lincs	LSM-39272;	;formula	C24H27FN2O5
chebi:16910		chebi:25151	chebi:14573	chebi:6680		mandelonitrile		OC(C#N)c1ccccc1	mandelonitrile	NNICRUQPODTGRU-UHFFFAOYSA-N	C8H7NO	mandelic acid nitrile	alpha-hydroxybenzeneacetonitrile	phenylglycolonitrile	Benzaldehyde cyanohydrin	133.14732	hydroxy(phenyl)acetonitrile	Mandelonitrile	InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H		chebi:23437		wikipedia	Mandelonitrile;	;beilstein	2207122;	;hmdb	HMDB34666;	;gmelin	1684586;	;formula	C8H7NO;	;cas	532-28-5;	;metacyc	MANDELONITRILE;	;pmid	26577409	25248440	26564406	25652193	26014754;	;reaxys	2207122
chebi:101286				1-[(4S,7R,8S)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCC3	InChI=1S/C26H40N4O5/c1-16(2)27-26(33)28-20-10-11-22-21(12-20)25(32)29(5)14-23(34-6)17(3)13-30(18(4)15-35-22)24(31)19-8-7-9-19/h10-12,16-19,23H,7-9,13-15H2,1-6H3,(H2,27,28,33)/t17-,18+,23-/m1/s1	C26H40N4O5	FNBLPFIHIJQMKK-IEGUWTFLSA-N	488.621		chebi:24995		lincs	LSM-12652;	;formula	C26H40N4O5
chebi:63934				bathocuproine disulfonic acid		Bathocuproine sulfonate	4,4'-(2,9-dimethyl-1,10-phenanthroline-4,7-diyl)dibenzenesulfonic acid	FBKZHCDISZZXDK-UHFFFAOYSA-N	Bathocuproinedisulphonic acid	Cc1cc(-c2ccc(cc2)S(O)(=O)=O)c2ccc3c(cc(C)nc3c2n1)-c1ccc(cc1)S(O)(=O)=O	Bathocuproine disulfonate	InChI=1S/C26H20N2O6S2/c1-15-13-23(17-3-7-19(8-4-17)35(29,30)31)21-11-12-22-24(14-16(2)28-26(22)25(21)27-15)18-5-9-20(10-6-18)36(32,33)34/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34)	520.57700	C26H20N2O6S2		chebi:33555		cas	73348-75-1;	;reaxys	9595708;	;formula	C26H20N2O6S2;	;pmid	18991386	22077885	18294460	19888908	4018232	21258123	19551996	19345716	17961528	21084060
chebi:67982				Chikusetsusaponin-Ib		CGEOMQZMNZQKNQ-GNDIVNLPSA-N	C47H74O18	927.07970	InChI=1S/C47H74O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(63-38-32(54)29(51)24(20-49)60-38)36(64-40)37(57)65-39-33(55)30(52)28(50)23(19-48)61-39/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,58,59)/t22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1	[H][C@]1(O[C@@H](CO)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)O[C@@H]1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O				pmid	21417387;	;formula	C47H74O18
chebi:71825				phosphatidylethanolamine O-30:0 zwitterion		phosphatidylethanolamine(O-30:0)	649.9224	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	PE O-30:0	PE(O-30:0)	C35H72NO7P		chebi:68488		formula	C35H72NO7P
chebi:109567				5-(4-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione		InChI=1S/C8H6ClN3S/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)	NHEHIODVWGKDFV-UHFFFAOYSA-N	C8H6ClN3S	C1=CC(=CC=C1C2=NC(=S)NN2)Cl	211.673				lincs	LSM-20995;	;formula	C8H6ClN3S
chebi:52569				1-(alk-1-enyl)glycerol		C5H7O3R3	115.10730	1-(alk-1-enyl)glycerols	OCC(O)CO\\C([*])=C(\\[*])[*]	1-(alk-1-enyl)-glycerols	1-(alk-1-enyl)-glycerol		chebi:24353	chebi:77998		formula	C5H7O3R3
chebi:64538				phosphatidylcholine O-36:6		GPCho(O-36:6)	763.55159	PC O-36:6	[H][C@@](COC)(COP([O-])(=O)OCC[N+](C)(C)C)OC	C44H78NO7P	PC(O-36:6)	phosphatidylcholine(O-36:6)		chebi:68489		pmid	19347970;	;formula	C44H78NO7P
chebi:110263				2-[(1R,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		SQCXDLWHKVIWRB-XILASOBOSA-N	556.605	C28H29FN2O7S	COC1=CC=C(C=C1)CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	InChI=1S/C28H29FN2O7S/c1-36-20-7-2-17(3-8-20)15-30-27(33)14-21-13-24-23-12-19(6-11-25(23)38-28(24)26(16-32)37-21)31-39(34,35)22-9-4-18(29)5-10-22/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24-,26-,28+/m1/s1		chebi:35358		lincs	LSM-21712;	;formula	C28H29FN2O7S
chebi:64809				tetrahydroxycyclohexanone		tetrahydroxycyclohexanones		chebi:24693		
chebi:31584				Etomidoline		Etomidoline	C23H29N3O2				cas	21590-92-1;	;kegg	D01359;	;formula	C23H29N3O2
chebi:50282				(S)-lavandulol		CC(C)=CC[C@H](CO)C(C)=C	(2S)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol	InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m1/s1	154.24932	C10H18O	(2S)-5-methyl-2-(1-methylethenyl)hex-4-en-1-ol	CZVXBFUKBZRMKR-SNVBAGLBSA-N		chebi:50281		beilstein	5243593;	;formula	C10H18O
chebi:129718				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide		HTMJKWITGYZJOG-XHOYROJHSA-N	553.738	InChI=1S/C26H39N3O6S2/c1-18-16-29(19(2)17-30)26(31)22-14-21(28-37(32,33)25-9-7-13-36-25)10-11-23(22)35-20(3)8-5-6-12-34-24(18)15-27-4/h7,9-11,13-14,18-20,24,27-28,30H,5-6,8,12,15-17H2,1-4H3/t18-,19-,20-,24-/m0/s1	C26H39N3O6S2	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-41269;	;formula	C26H39N3O6S2
chebi:82580				Aflatoxin B1 diol		COc1cc2O[C@H]3O[C@@H](O)[C@H](O)[C@H]3c2c2oc(=O)c3C(=O)CCc3c12	Aflatoxin B1-2,3-dihydrodiol	346.28830	InChI=1S/C17H14O8/c1-22-7-4-8-11(12-13(19)16(21)25-17(12)23-8)14-10(7)5-2-3-6(18)9(5)15(20)24-14/h4,12-13,16-17,19,21H,2-3H2,1H3/t12-,13-,16-,17+/m1/s1	C17H14O8	JRZBEIPOZPNWID-KFZJALRRSA-N				cas	50668-79-6;	;kegg	C19588;	;formula	C17H14O8
chebi:38937				aminopurvalanol		CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1	403.90902	(2R)-2-({6-[(3-amino-5-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol	aminopurvalanol A	RAMROQQYRRQPDL-HNNXBMFYSA-N	C19H26ClN7O	InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m0/s1				beilstein	9293320;	;lincs	LSM-2151;	;formula	C19H26ClN7O
chebi:86347				2,3-dihydroxybutanoic acid		2,3-dihydroxybutanoic acid	C4H8O4	InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)	LOUGYXZSURQALL-UHFFFAOYSA-N	120.10390	CC(O)C(O)C(O)=O	4-deoxy-erythronic acid		chebi:24684		reaxys	1721655;	;formula	C4H8O4;	;lipid_maps_instance	LMFA01050397
chebi:115580				4,5-dimethyl-2-[[1-oxo-2-(4-quinazolinyloxy)ethyl]amino]-3-thiophenecarboxylic acid ethyl ester		CCOC(=O)C1=C(SC(=C1C)C)NC(=O)COC2=NC=NC3=CC=CC=C32	C19H19N3O4S	InChI=1S/C19H19N3O4S/c1-4-25-19(24)16-11(2)12(3)27-18(16)22-15(23)9-26-17-13-7-5-6-8-14(13)20-10-21-17/h5-8,10H,4,9H2,1-3H3,(H,22,23)	UYALLXWKEKJHQP-UHFFFAOYSA-N	385.439				lincs	LSM-27037;	;formula	C19H19N3O4S
chebi:62784				coenzyme F390-A		F390-A	C39H48N10O24P2	C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O	1102.79850	InChI=1S/C39H48N10O24P2/c1-15(34(58)45-20(38(62)63)4-6-25(52)44-19(37(60)61)5-7-26(53)54)72-74(65,66)69-11-23(51)28(55)22(50)10-48-21-9-17(3-2-16(21)8-18-32(48)46-39(64)47-35(18)59)73-75(67,68)70-12-24-29(56)30(57)36(71-24)49-14-43-27-31(40)41-13-42-33(27)49/h2-3,8-9,13-15,19-20,22-24,28-30,36,50-51,55-57H,4-7,10-12H2,1H3,(H,44,52)(H,45,58)(H,53,54)(H,60,61)(H,62,63)(H,65,66)(H,67,68)(H2,40,41,42)(H,47,59,64)/t15-,19-,20-,22-,23+,24+,28-,29+,30+,36+/m0/s1	(3S,8S,11S,16R,17S,18S)-19-[8-{[{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl]-13,16,17,18-tetrahydroxy-11-methyl-5,10-dioxo-12,14-dioxa-4,9-diaza-13-phosphanonadecane-1,3,8-tricarboxylic acid 13-oxide	N-[N-(O-{1-[8-[5'-adenylyloxy]-2,4-dioxo-2,3,4,10-tetrahydropyrimido[4,5-b]quinolin-10-yl]-1-deoxy-D-ribityl-5-phospho}-(S)-lactyl)-gamma-L-glutamyl]-L-glutamic acid	WYXLWMBDMKFRML-CSDPJWOXSA-N	Factor 390 A	8-hydroxyadenylylated-coenzyme F420				cas	95617-07-5;	;pmid	1647779	2007552	8536708	2855706	8550473	3178397	7957247	9352911;	;formula	C39H48N10O24P2;	;metacyc	CPD-10017
chebi:82059				Cypendazole		InChI=1S/C16H19N5O3/c1-24-16(23)20-14-19-12-8-4-5-9-13(12)21(14)15(22)18-11-7-3-2-6-10-17/h4-5,8-9H,2-3,6-7,11H2,1H3,(H,18,22)(H,19,20,23)	329.35380	C16H19N5O3	COC(=O)Nc1nc2ccccc2n1C(=O)NCCCCCC#N	MKZGVGOBXZJKGV-UHFFFAOYSA-N		chebi:87064		cas	28559-00-4;	;kegg	C18917;	;formula	C16H19N5O3
chebi:16028		chebi:21191	chebi:13044	chebi:13045		L-2,4-diaminobutyrate		(2S)-2,4-diaminobutanoate	L-2,4-diaminobutyrate anion	InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p-1/t3-/m0/s1	L-2,4-diaminobutyrate(1-)	117.12654	NCC[C@H](N)C([O-])=O	C4H9N2O2	OGNSCSPNOLGXSM-VKHMYHEASA-M		chebi:59814		drugbank	DB03817;	;formula	C4H9N2O2
chebi:82885				N-acylhexadecaphytosphingosine		hexadecaphytoceramide	C17H34NO4R	N-acylhexadeca-4-hydroxysphinganine	CCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O	C16-phytoceramide		chebi:17761	chebi:84403		formula	C17H34NO4R
chebi:15596		chebi:26685	chebi:15086	chebi:9154		sinapic acid (S)-malate ester		InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/b4-3+/t9-/m0/s1	C15H16O9	3-(4-{[(2S)-3-carboxy-2-hydroxypropanoyl]oxy}-3,5-dimethoxyphenyl)prop-2-enoic acid	COc1cc(cc(OC)c1OC(=O)[C@@H](O)CC(O)=O)\\C=C\\C(O)=O	340.28214	SVOZVFTXNDIEBH-NWALNABHSA-N	Sinapoyl-(S)-malate		chebi:36188		kegg	C02887;	;formula	C15H16O9
chebi:73940				GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose		GDP-4-keto-3,6-dideoxy-alpha-D-mannose	guanosine 5'-[3-(3,6-dideoxy-alpha-D-threo-hexopyranosyl-4-ulose) dihydrogen diphosphate]	C16H23N5O14P2	InChI=1S/C16H23N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-5,7-8,10-11,14-15,23-25H,2-3H2,1H3,(H,27,28)(H,29,30)(H3,17,19,20,26)/t5-,7+,8-,10-,11-,14-,15-/m1/s1	571.32640	ACAXSHCRYZSKNE-FFJBUIDMSA-N	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)CC1=O				metacyc	CPD-9392;	;pmid	15610039;	;formula	C16H23N5O14P2;	;reaxys	9460096
chebi:119558				(2R,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(2-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C27H31FN4O3	BCONNRULZQNARA-CEYNDMKZSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO	InChI=1S/C27H31FN4O3/c1-18-14-32(19(2)17-33)27(34)24-12-21(20-7-6-8-22(28)11-20)13-30-26(24)35-25(18)16-31(3)15-23-9-4-5-10-29-23/h4-13,18-19,25,33H,14-17H2,1-3H3/t18-,19+,25-/m0/s1	478.559				lincs	LSM-31005;	;formula	C27H31FN4O3
chebi:83107				2,6-dimethylheptyl sulfate		C9H19O4S	2,6-dimethylheptyl sulfate	LICTUMJMBMBMQH-UHFFFAOYSA-M	223.31000	InChI=1S/C9H20O4S/c1-8(2)5-4-6-9(3)7-13-14(10,11)12/h8-9H,4-7H2,1-3H3,(H,10,11,12)/p-1	CC(C)CCCC(C)COS([O-])(=O)=O		chebi:58958		formula	C9H19O4S
chebi:78620				3-methoxy-5-methyl-1-naphthoate		COc1cc(C([O-])=O)c2cccc(C)c2c1	215.22520	LBYWDHUJYQYMJV-UHFFFAOYSA-M	InChI=1S/C13H12O3/c1-8-4-3-5-10-11(8)6-9(16-2)7-12(10)13(14)15/h3-7H,1-2H3,(H,14,15)/p-1	3-methoxy-5-methyl-1-naphthoate	C13H11O3		chebi:25482		metacyc	CPD-16516;	;formula	C13H11O3;	;pmid	20485749
chebi:119769				3-(2,4-dimethoxyphenyl)-2-propenoic acid [2-(4-amino-1,3-dimethyl-2,6-dioxo-5-pyrimidinyl)-2-oxoethyl] ester		CN1C(=C(C(=O)N(C1=O)C)C(=O)COC(=O)C=CC2=C(C=C(C=C2)OC)OC)N	403.387	WAFUPYSATWFWHR-UHFFFAOYSA-N	C19H21N3O7	InChI=1S/C19H21N3O7/c1-21-17(20)16(18(25)22(2)19(21)26)13(23)10-29-15(24)8-6-11-5-7-12(27-3)9-14(11)28-4/h5-9H,10,20H2,1-4H3		chebi:36087		lincs	LSM-31213;	;formula	C19H21N3O7
chebi:131598				broflanilide		QSLZKWPYTWEWHC-UHFFFAOYSA-N	3-[benzoyl(methyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluorobenzamide	6'-bromo-alpha,alpha,alpha,2-tetrafluoro-3-(N-methylbenzamido)-4'-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]benz-o-toluidide	InChI=1S/C25H14BrF11N2O2/c1-39(21(41)12-6-3-2-4-7-12)17-9-5-8-14(18(17)27)20(40)38-19-15(23(29,30)31)10-13(11-16(19)26)22(28,24(32,33)34)25(35,36)37/h2-11H,1H3,(H,38,40)	C(=O)(C1=C(C(=CC=C1)N(C(C2=CC=CC=C2)=O)C)F)NC3=C(C=C(C=C3Br)C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F	N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(N-methylbenzamido)benzamide	C25H14BrF11N2O2	663.278		chebi:22702		pesticides	broflanilide;	;pmid	26361738;	;formula	C25H14BrF11N2O2;	;reaxys	21373509
chebi:119737				3-cyclopentyl-1-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		AOAVRGNJVMAOBU-GLDPYIMESA-N	C26H36N4O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@H]1CN(C)C(=O)NC4CCCC4)[C@H](C)CO	516.655	InChI=1S/C26H36N4O5S/c1-18-15-30(19(2)17-31)36(33,34)25-11-10-20(21-7-6-12-27-14-21)13-23(25)35-24(18)16-29(3)26(32)28-22-8-4-5-9-22/h6-7,10-14,18-19,22,24,31H,4-5,8-9,15-17H2,1-3H3,(H,28,32)/t18-,19+,24-/m0/s1		chebi:35618		lincs	LSM-31181;	;formula	C26H36N4O5S
chebi:80278				Defensin alpha-3				chebi:82761		kegg	C16056
chebi:35065				alpha-Zearalenol		FPQFYIAXQDXNOR-QDKLYSGJSA-N	C18H24O5	trans-Zearalenol	320.381	C[C@H]1CCC[C@H](O)CCC\\C=C\\c2cc(O)cc(O)c2C(=O)O1	InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1	alpha-Zearalenol		chebi:25106		cas	36455-72-8;	;kegg	C14750;	;formula	C18H24O5
chebi:72630				papulacandin D		C31H42O10	(1S,3'R,4'S,5'R,6'R)-3',5,5',7-tetrahydroxy-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yl (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate	CC[C@H](C)CC\\C=C\\C=C(/C)[C@@H](O)C\\C=C\\C=C\\C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@]2(OCc3cc(O)cc(O)c23)[C@@H]1O	InChI=1S/C31H42O10/c1-4-19(2)11-7-5-8-12-20(3)23(34)13-9-6-10-14-26(36)40-29-28(37)25(17-32)41-31(30(29)38)27-21(18-39-31)15-22(33)16-24(27)35/h5-6,8-10,12,14-16,19,23,25,28-30,32-35,37-38H,4,7,11,13,17-18H2,1-3H3/b8-5+,9-6+,14-10+,20-12+/t19-,23-,25+,28+,29-,30+,31-/m0/s1	XKSZJTQIZHUMGA-HPZFVNCBSA-N	(+)-papulacandin D	(+)-papulacandin-D	574.65920	papulacandin-D		chebi:72596		cas	61036-49-5;	;pmid	20711516	17305346	7440418;	;formula	C31H42O10;	;reaxys	7239678
chebi:93593				4-chloro-3-nitro-1-(phenylmethyl)-2-quinolinone		LPQZIJMSKXXKMU-UHFFFAOYSA-N	C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)[N+](=O)[O-])Cl	C16H11ClN2O3	InChI=1S/C16H11ClN2O3/c17-14-12-8-4-5-9-13(12)18(16(20)15(14)19(21)22)10-11-6-2-1-3-7-11/h1-9H,10H2	314.724				lincs	LSM-4046;	;formula	C16H11ClN2O3
chebi:83808				3-\{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl\}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate		664.89270	CCCCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(CCN1CCC(CC1)c1noc3cc(F)ccc13)c2=O	3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-9-yl hexadecanoate	InChI=1S/C39H57FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)47-34-17-16-24-44-38(34)41-29(2)32(39(44)46)23-27-43-25-21-30(22-26-43)37-33-20-19-31(40)28-35(33)48-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3	VOMKSBFLAZZBOW-UHFFFAOYSA-N	C39H57FN4O4		chebi:35748		formula	C39H57FN4O4
chebi:34149				12-Hydroxybenzo[a]pyrene		XWSLTTWKRKWHAT-UHFFFAOYSA-N	12-Hydroxybenzo[a]pyrene	C20H12O	Oc1cc2c3ccccc3cc3ccc4cccc1c4c23	InChI=1S/C20H12O/c21-18-11-17-15-6-2-1-4-13(15)10-14-9-8-12-5-3-7-16(18)19(12)20(14)17/h1-11,21H	268.309				cas	56892-33-2;	;kegg	C14563;	;formula	C20H12O
chebi:9507				Texasin		C16H12O5	COc1ccc(cc1)-c1coc2cc(O)c(O)cc2c1=O	6,7-Dihydroxy-3-(4-methoxyphenyl)-4-benzopyrone	284.264	GCWOYVFHJDNKIN-UHFFFAOYSA-N	Texasin	InChI=1S/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-21-15-7-14(18)13(17)6-11(15)16(12)19/h2-8,17-18H,1H3		chebi:38756		cas	897-46-1;	;kegg	C10536;	;knapsack	C00002579;	;formula	C16H12O5
chebi:52117				DND-99 dye		LysoTracker Red DND-99	(3-{2-[(1H,1'H-2,2'-bipyrrol-5-yl-kappaN(1))methylidene]-2H-pyrrol-5-yl-kappaN}-N-[2-(dimethylamino)ethyl]propanamidato)(difluoro)boron	CN(C)CCNC(=O)CCC1=[N+]2C(C=C1)=Cc1ccc(-c3ccc[nH]3)n1[B-]2(F)F	DYYUXMKNXUZBMO-UHFFFAOYSA-N	399.24500	InChI=1S/C20H24BF2N5O/c1-26(2)13-12-25-20(29)10-8-15-5-6-16-14-17-7-9-19(18-4-3-11-24-18)28(17)21(22,23)27(15)16/h3-7,9,11,14,24H,8,10,12-13H2,1-2H3,(H,25,29)	C20H24BF2N5O				formula	C20H24BF2N5O
chebi:110654				1-(4-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-10-9-19(11-20(21)23(30)29(3)13-22(15)32-4)28-24(31)27-18-7-5-17(25)6-8-18/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22-/m1/s1	C24H31FN4O4	458.527	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C	NUZAMTOBMKNCBP-ZMPRRUGASA-N		chebi:24995		lincs	LSM-22099;	;formula	C24H31FN4O4
chebi:58187				alginate		(C6H7O6)n.H2O	alginate anion	0.0	alginate	(alginate)n		chebi:33721		wikipedia	Alginic_acid;	;formula	(C6H7O6)n.H2O
chebi:111597				4-(dimethylamino)-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		DDFOXWCTSAMXEO-ISCCLHIJSA-N	C30H41F3N4O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	InChI=1S/C30H41F3N4O4/c1-20-16-37(21(2)19-38)29(40)25-15-24(34-28(39)7-6-14-35(3)4)12-13-26(25)41-27(20)18-36(5)17-22-8-10-23(11-9-22)30(31,32)33/h8-13,15,20-21,27,38H,6-7,14,16-19H2,1-5H3,(H,34,39)/t20-,21+,27-/m0/s1	578.667				lincs	LSM-23011;	;formula	C30H41F3N4O4
chebi:113122				2,2-dimethyl-5-[(4-methylphenyl)hydrazinylidene]-4-oxanone		NJKOKKQZGZQPAS-UHFFFAOYSA-N	C14H18N2O2	CC1=CC=C(C=C1)NN=C2COC(CC2=O)(C)C	InChI=1S/C14H18N2O2/c1-10-4-6-11(7-5-10)15-16-12-9-18-14(2,3)8-13(12)17/h4-7,15H,8-9H2,1-3H3	246.305				lincs	LSM-24532;	;formula	C14H18N2O2
chebi:33217		chebi:32196	chebi:19864		3,3',5,5'-tetrabromobisphenol A		Tetrabromobisphenol A	3,3',5,5'-Tetrabromobisphenol A	4,4'-(1-Methylethylidene)bis(2,6-dibromophenol)	VEORPZCZECFIRK-UHFFFAOYSA-N	2,2-Bis(3,5-dibromo-4-hydroxyphenyl)propane	CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1	543.87058	2,2',6,6'-Tetrabromobisphenol A	InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3	4,4'-Isopropylidenebis(2,6-dibromophenol)	tetrabromobisphenol-A	4,4'-(propane-2,2-diyl)bis(2,6-dibromophenol)	C15H12Br4O2	4,4'-(2,2-propanediyl) bis[2,6-dibromo]phenol				wikipedia	Tetrabromobisphenol_A;	;um-bbd_compid	c0763;	;kegg	C13620;	;formula	C15H12Br4O2;	;cas	79-94-7;	;pmid	24709479	24060738	17784851	25042713;	;reaxys	1889048
chebi:82435				D and C Red No. 9		POJOORKDYOPQLS-FFRZOONGSA-L	[Ba++].Cc1cc(\\N=N\\c2c(O)ccc3ccccc23)c(cc1Cl)S([O-])(=O)=O.Cc1cc(\\N=N\\c2c(O)ccc3ccccc23)c(cc1Cl)S([O-])(=O)=O	888.93900	InChI=1S/2C17H13ClN2O4S.Ba/c2*1-10-8-14(16(9-13(10)18)25(22,23)24)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21;/h2*2-9,21H,1H3,(H,22,23,24);/q;;+2/p-2/b2*20-19+;	C34H24BaCl2N4O8S2	C.I. Pigment Red 53				cas	5160-02-1;	;kegg	C19382;	;formula	C34H24BaCl2N4O8S2
chebi:109247				N-(3,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methyl-2-pyrrolyl)methyl]-1,2,4-triazol-3-yl]thio]acetamide		CC1=CC(=CC(=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)F)CC4=CC=CN4C)C	C24H24FN5OS	InChI=1S/C24H24FN5OS/c1-16-11-17(2)13-19(12-16)26-23(31)15-32-24-28-27-22(14-21-5-4-10-29(21)3)30(24)20-8-6-18(25)7-9-20/h4-13H,14-15H2,1-3H3,(H,26,31)	LYXJGNOOZKYQIK-UHFFFAOYSA-N	449.546				lincs	LSM-20644;	;formula	C24H24FN5OS
chebi:124298				N-[(2S,3S)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		577.672	RPGMWKJTPRPOSY-ASHZAFPQSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@H](C)CO	InChI=1S/C31H39N5O6/c1-19-16-36(20(2)18-37)29(39)15-24-14-25(32-28(38)13-23-9-7-6-8-10-23)11-12-26(24)41-27(19)17-35(5)31(40)33-30-21(3)34-42-22(30)4/h6-12,14,19-20,27,37H,13,15-18H2,1-5H3,(H,32,38)(H,33,40)/t19-,20+,27+/m0/s1	C31H39N5O6		chebi:22160		lincs	LSM-35740;	;formula	C31H39N5O6
chebi:129505				[(1S,2aR,8bR)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(4-oxanyl)methanone		QKACYWAOJYTRPY-GVDBMIGSSA-N	C18H24N2O3	InChI=1S/C18H24N2O3/c1-19-10-15-17(13-4-2-3-5-14(13)19)16(11-21)20(15)18(22)12-6-8-23-9-7-12/h2-5,12,15-17,21H,6-11H2,1H3/t15-,16+,17+/m0/s1	316.395	CN1C[C@H]2[C@H]([C@H](N2C(=O)C3CCOCC3)CO)C4=CC=CC=C41				lincs	LSM-41056;	;formula	C18H24N2O3
chebi:88246				2'-deoxytubercidin		7-(2-deoxy-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine	[C@@H]1(C[C@H](O)[C@H](O1)CO)N2C=3N=CN=C(C3C=C2)N	7-deazadeoxyadenosine	C11H14N4O3	250.254	NIJSNUNKSPLDTO-DJLDLDEBSA-N	deoxytubercidin	InChI=1S/C11H14N4O3/c12-10-6-1-2-15(11(6)14-5-13-10)9-3-7(17)8(4-16)18-9/h1-2,5,7-9,16-17H,3-4H2,(H2,12,13,14)/t7-,8+,9+/m0/s1		chebi:23636		cas	60129-59-1;	;pmid	17071713	19787108	6216893;	;formula	C11H14N4O3
chebi:116668				5-tert-butyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(phenylmethyl)-3-pyrazolecarboxamide		InChI=1S/C24H30N4O3S/c1-17-12-13-19(32(30,31)27(5)6)14-20(17)25-23(29)21-15-22(24(2,3)4)26-28(21)16-18-10-8-7-9-11-18/h7-15H,16H2,1-6H3,(H,25,29)	CC1=C(C=C(C=C1)S(=O)(=O)N(C)C)NC(=O)C2=CC(=NN2CC3=CC=CC=C3)C(C)(C)C	YLGUYRMWTBHSPZ-UHFFFAOYSA-N	454.587	C24H30N4O3S				lincs	LSM-28123;	;formula	C24H30N4O3S
chebi:46122				4-[(5-isopropyl-1,3-thiazol-2-yl)amino]benzenesulfonamide		LPQUJAANWFHCJV-UHFFFAOYSA-N	4-{[5-(1-methylethyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide	C12H15N3O2S2	297.39852	InChI=1S/C12H15N3O2S2/c1-8(2)11-7-14-12(18-11)15-9-3-5-10(6-4-9)19(13,16)17/h3-8H,1-2H3,(H,14,15)(H2,13,16,17)	[H]N([H])S(=O)(=O)c1c([H])c([H])c(N([H])c2nc([H])c(s2)C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H]	4-[(5-isopropyl-1,3-thiazol-2-yl)amino]benzenesulfonamide		chebi:35358		pdbechem	U32;	;formula	C12H15N3O2S2
chebi:87406				p-nitrobenzyl chloride		InChI=1S/C7H6ClNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2	[O-][N+](=O)c1ccc(CCl)cc1	alpha-chloro-4-nitrotoluene	171.58100	alpha-chloro-p-nitrotoluene	p-(chloromethyl)nitrobenzene	4-(chloromethyl)nitrobenzene	C7H6ClNO2	KGCNHWXDPDPSBV-UHFFFAOYSA-N	4-nitrobenzyl chloride	1-(chloromethyl)-4-nitrobenzene				cas	100-14-1;	;pmid	23803552	6358331	3011800	12710888	6392873	23132563;	;formula	C7H6ClNO2;	;reaxys	387187
chebi:78050				octadecatetraenoate		275.4058	C18H27O2	[O-]C([*])=O		chebi:76567	chebi:57560		formula	C18H27O2
chebi:116941				N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-quinolinecarboxamide		270.311	InChI=1S/C13H10N4OS/c1-8-16-17-13(19-8)15-12(18)11-7-6-9-4-2-3-5-10(9)14-11/h2-7H,1H3,(H,15,17,18)	SBAUBKNEBHOUIA-UHFFFAOYSA-N	C13H10N4OS	CC1=NN=C(S1)NC(=O)C2=NC3=CC=CC=C3C=C2				lincs	LSM-28390;	;formula	C13H10N4OS
chebi:131305				1-[(1R,2aR,8bR)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-methoxyethanone		IUTSGSRNULSIQV-KCQAQPDRSA-N	C15H20N2O3	276.331	CN1C[C@H]2[C@H]([C@@H](N2C(=O)COC)CO)C3=CC=CC=C31	InChI=1S/C15H20N2O3/c1-16-7-12-15(10-5-3-4-6-11(10)16)13(8-18)17(12)14(19)9-20-2/h3-6,12-13,15,18H,7-9H2,1-2H3/t12-,13-,15+/m0/s1				lincs	LSM-37373;	;formula	C15H20N2O3
chebi:65360				abyssinone D		InChI=1S/C21H22O5/c1-13(2)4-6-15-10-14(11-20(26-3)21(15)25)5-9-18(23)17-8-7-16(22)12-19(17)24/h4-5,7-12,22,24-25H,6H2,1-3H3/b9-5+	(2E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one	XHBJLRFVAGPAOY-WEVVVXLNSA-N	COc1cc(\\C=C\\C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O	C21H22O5	354.39640		chebi:35618	chebi:23086		pmid	18484536;	;formula	C21H22O5;	;reaxys	18567988
chebi:46692				eritoran tetrasodium		InChI=1S/C66H126N2O19P2.4Na/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2;;;;/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78);;;;/q;4*+1/p-4/b26-25-;;;;/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-;;;;/m1..../s1	[Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP([O-])([O-])=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)OP([O-])([O-])=O	tetrasodium 3-O-decyl-2-deoxy-6-O-{2-deoxy-3-O-[(3R)-3-methoxydecyl]-6-O-methyl-2-[(11Z)-octadec-11-enoylamino]-4-O-phosphonato-beta-D-glucopyranosyl}-2-[(3-oxotetradecanoyl)amino]-1-O-phosphonato-alpha-D-glucopyranose	E5564	1401.58350	FEMINZOAAWPBPP-RHMAUSBNSA-J	C66H122N2Na4O19P2				cas	185954-98-7;	;kegg	D04043;	;formula	C66H122N2Na4O19P2
chebi:25189				1,4-dimercaptobutane-2,3-diol		InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2	154.25300	1,4-dimercaptobutane-2,3-diol	1,4-disulfanylbutane-2,3-diol	VHJLVAABSRFDPM-UHFFFAOYSA-N	C4H10O2S2	OC(CS)C(O)CS	1,4-dimercapto-2,3-butanediol				cas	7634-42-6;	;beilstein	8141671;	;formula	C4H10O2S2
chebi:37385				hexabromobismuthate(3-)		hexabromidobismuthate(3-)	hexabromobismuthate(3-)	InChI=1S/Bi.6BrH/h;6*1H/q+3;;;;;;/p-6	hexabromidobismuthate(III)	BiBr6	hexabromobismuthate(III)	Br[Bi-3](Br)(Br)(Br)(Br)Br	[BiBr6](3-)	688.40438	XEXRZQOBIHTKLH-UHFFFAOYSA-H	hexabromobismate(3-)				gmelin	305901;	;formula	BiBr6;	;molbase	1890
chebi:98109				2-[(2S,4aR,12aR)-5-methyl-8-[(3-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-chlorophenyl)methyl]acetamide		C31H33ClN4O5	CC1=CC(=CC=C1)NC(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@H](O4)CC(=O)NCC5=CC=CC=C5Cl)N(C3=O)C	577.072	InChI=1S/C31H33ClN4O5/c1-19-6-5-8-21(14-19)34-31(39)35-22-10-13-27-24(15-22)30(38)36(2)26-12-11-23(41-28(26)18-40-27)16-29(37)33-17-20-7-3-4-9-25(20)32/h3-10,13-15,23,26,28H,11-12,16-18H2,1-2H3,(H,33,37)(H2,34,35,39)/t23-,26+,28-/m0/s1	SECMWWJMRQEFAV-AQHOXQCLSA-N				lincs	LSM-9488;	;formula	C31H33ClN4O5
chebi:61677				(+)-alpha-santalene		InChI=1S/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1	alpha-santalene	204.35110	(1S,2R,4S,6R,7R)-1,7-dimethyl-7-(4-methylpent-3-en-1-yl)tricyclo[2.2.1.0(2,6)]heptane	(+)-alpha-santalene	KWFJIXPIFLVMPM-KHMAMNHCSA-N	[H][C@]12C[C@]3([H])[C@@]([H])(C1)[C@]3(C)[C@]2(C)CCC=C(C)C	C15H24				pmid	19155349;	;formula	C15H24;	;reaxys	3195968
chebi:253342				alosetron		alosetron	JSWZEAMFRNKZNL-UHFFFAOYSA-N	294.35100	5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one	C17H18N4O	Cc1[nH]cnc1CN1CCc2c(C1=O)c1ccccc1n2C	InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)	2,3,4,5-Tetrahydro-5-methyl-2-((5-methyl-1H-imidazol-4-yl)methyl)-1H-pyrido(4,3-b)indol-1-one				wikipedia	Alosetron;	;beilstein	7140558;	;lincs	LSM-5576;	;kegg	D07129;	;formula	C17H18N4O;	;drugbank	DB00969;	;cas	122852-42-0;	;patent	EP306323	US5360800
chebi:130664				1-cyclohexyl-3-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		InChI=1S/C36H52Cl2N4O5/c1-24-20-42(25(2)23-43)35(44)30-19-29(40-36(45)39-28-11-6-5-7-12-28)14-16-33(30)47-26(3)10-8-9-17-46-34(24)22-41(4)21-27-13-15-31(37)32(38)18-27/h13-16,18-19,24-26,28,34,43H,5-12,17,20-23H2,1-4H3,(H2,39,40,45)/t24-,25-,26-,34+/m0/s1	DRQNCGZLFKRWDU-NAJARDBOSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl	691.729	C36H52Cl2N4O5		chebi:24995		lincs	LSM-42213;	;formula	C36H52Cl2N4O5
chebi:65214				2-acyl-sn-glycero-3-phosphoserine(1-)		a 2-acyl-sn-glycero-3-phospho-L-serine	2-acyl-sn-glycero-3-phospho-L-serine(1-)	C7H12NO9PR	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO)OC([*])=O)C([O-])=O	1-lysophosphatidylserine(1-)		chebi:68497	chebi:78214		formula	C7H12NO9PR;	;lipid_maps_instance	LMGP0305AA00
chebi:138856		chebi:7848	chebi:44731		oxolinic acid		acide oxolinique	CCn1cc(C(O)=O)c(=O)c2cc3OCOc3cc12	5-Ethyl-5,8-dihydro-8-oxo-1,3-dioxolo(4,5-g)quinoline-7-carboxylic acid	1-Ethyl-6,7-methylenedioxy-4-quinolone-3-carboxylic acid	oxolinic acid	5-ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid	C13H11NO5	acido oxolinico	InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)	1-Ethyl-1,4-dihydro-6,7-methylenedioxy-4-oxo-3-quinolinecarboxylic acid	261.23010	KYGZCKSPAKDVKC-UHFFFAOYSA-N	OA	acidum oxolinicum		chebi:26512	chebi:33859		wikipedia	Oxolinic_acid;	;cas	14698-29-4;	;lincs	LSM-5811;	;kegg	D02301	C11342;	;pdbechem	OXI;	;formula	C13H11NO5	261.23010;	;gmelin	2609419;	;beilstein	620635;	;patent	US3287458;	;pmid	22670590	23353085	1245092	4616804	1650428	26678217	19596082	20151406	23773949	23816421	26920300;	;reaxys	620635
chebi:122094				benzenesulfonic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] ester		CC1=C(C(=O)NN1)C(C2=CC(=C(C=C2)OS(=O)(=O)C3=CC=CC=C3)OC)C4=C(NNC4=O)C	C22H22N4O6S	SCHQSZIZNBCSEJ-UHFFFAOYSA-N	470.500	InChI=1S/C22H22N4O6S/c1-12-18(21(27)25-23-12)20(19-13(2)24-26-22(19)28)14-9-10-16(17(11-14)31-3)32-33(29,30)15-7-5-4-6-8-15/h4-11,20H,1-3H3,(H2,23,25,27)(H2,24,26,28)		chebi:83352		lincs	LSM-33537;	;formula	C22H22N4O6S
chebi:68433				gamma-Glu-Leu		C11H20N2O5	InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1	MYFMARDICOWMQP-YUMQZZPRSA-N	L-gamma-Glu-L-Leu	L-gamma-glutamyl-L-leucine	CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O	260.28690		chebi:24323		cas	2566-39-4;	;hmdb	HMDB11171;	;pmid	22770225;	;formula	C11H20N2O5;	;reaxys	1729264
chebi:67663				Isoadenolin L		422.46880	1alpha-acetoxy-6beta,7beta,14beta,15beta-tetrahydroxyent-kaur-16-en-7alpha,20-olide	[H][C@@]12CC[C@]3([H])[C@]([C@H](O)C1=C)([C@@H]2O)[C@@]1(O)OC(=O)[C@]32[C@H](CCC(C)(C)[C@@]2([H])[C@@H]1O)OC(C)=O	C22H30O8	InChI=1S/C22H30O8/c1-9-11-5-6-12-20-13(29-10(2)23)7-8-19(3,4)14(20)17(26)22(28,30-18(20)27)21(12,15(9)24)16(11)25/h11-17,24-26,28H,1,5-8H2,2-4H3/t11-,12+,13+,14-,15-,16-,17+,20+,21+,22+/m1/s1	RIGOPXZOWRKRQX-XYKAAUHVSA-N		chebi:49193		pmid	21534539;	;formula	C22H30O8
chebi:127953				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC	666.849	InChI=1S/C37H54N4O7/c1-25-22-41(26(2)24-42)36(44)32-21-30(38-35(43)28-12-7-6-8-13-28)16-19-33(32)48-27(3)11-9-10-20-47-34(25)23-40(4)37(45)39-29-14-17-31(46-5)18-15-29/h14-19,21,25-28,34,42H,6-13,20,22-24H2,1-5H3,(H,38,43)(H,39,45)/t25-,26+,27-,34-/m0/s1	C37H54N4O7	SSDPHNXAXFTDFA-FBTROWELSA-N		chebi:24995		lincs	LSM-39509;	;formula	C37H54N4O7
chebi:112325				N-[2-[1-(3,5-dimethyl-1-piperidinyl)-1-oxopropan-2-yl]oxyphenyl]acetamide		CC1CC(CN(C1)C(=O)C(C)OC2=CC=CC=C2NC(=O)C)C	C18H26N2O3	InChI=1S/C18H26N2O3/c1-12-9-13(2)11-20(10-12)18(22)14(3)23-17-8-6-5-7-16(17)19-15(4)21/h5-8,12-14H,9-11H2,1-4H3,(H,19,21)	CQKUXIHJJBNVMQ-UHFFFAOYSA-N	318.411		chebi:13248	chebi:22160		lincs	LSM-23737;	;formula	C18H26N2O3
chebi:28680		chebi:40824	chebi:23532	chebi:4074		cytarabine		cytosine-beta-D-arabinofuranoside	4-amino-1-beta-D-arabinofuranosylpyrimidin-2(1H)-one	1-beta-D-Arabinofuranosylcytosine	Cytosine arabinoside	InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	C9H13N3O5	UHDGCWIWMRVCDJ-CCXZUQQUSA-N	243.21674	Cytarabine	Cytosine-1-beta-D-arabinofuranoside	4-Amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinone		chebi:26440		wikipedia	Cytarabine;	;beilstein	89175;	;lincs	LSM-5470;	;kegg	C02961	D00168;	;hmdb	HMDB15122;	;formula	C9H13N3O5;	;cas	147-94-4;	;drugbank	DB00987;	;pmid	15492802;	;reaxys	89175
chebi:65822				EI-1511-3		(2E,4E)-N-[(1S,5S,6R)-5-hydroxy-5-{(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)amino]-7-oxohepta-1,3,5-trien-1-yl}-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-7-methylocta-2,4-dienamide	[H][C@]12O[C@@]1([H])[C@@](O)(C=C(NC(=O)\\C=C\\C=C\\CC(C)C)C2=O)\\C=C\\C=C\\C=C\\C(=O)NC1=C(O)CCC1=O	NUTSBYCZDOSSIV-FFXBEMEVSA-N	494.53630	InChI=1S/C27H30N2O7/c1-17(2)10-6-5-8-11-21(32)28-18-16-27(35,26-25(36-26)24(18)34)15-9-4-3-7-12-22(33)29-23-19(30)13-14-20(23)31/h3-9,11-12,15-17,25-26,30,35H,10,13-14H2,1-2H3,(H,28,32)(H,29,33)/b4-3+,6-5+,11-8+,12-7+,15-9+/t25-,26-,27+/m1/s1	C27H30N2O7		chebi:32955	chebi:33823	chebi:51751	chebi:3992	chebi:26878		pmid	8982334;	;formula	C27H30N2O7;	;reaxys	7630280
chebi:92611				2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)-2-propenamide		390.519	InChI=1S/C25H30N2O2/c1-17(2)22-14-20(15-23(18(3)4)24(22)28)13-21(16-26)25(29)27-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,17-18,28H,8,11-12H2,1-4H3,(H,27,29)	JANPYFTYAGTSIN-UHFFFAOYSA-N	C25H30N2O2	CC(C)C1=CC(=CC(=C1O)C(C)C)C=C(C#N)C(=O)NCCCC2=CC=CC=C2		chebi:24689		lincs	LSM-2763;	;formula	C25H30N2O2
chebi:115480				N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-1,3-benzodioxole-5-carboxamide		408.859	C1OC2=C(O1)C=C(C=C2)C(=O)NC3=C(C=CC(=C3)C4=NC5=CC=CC=C5S4)Cl	C21H13ClN2O3S	InChI=1S/C21H13ClN2O3S/c22-14-7-5-13(21-24-15-3-1-2-4-19(15)28-21)9-16(14)23-20(25)12-6-8-17-18(10-12)27-11-26-17/h1-10H,11H2,(H,23,25)	QGYZAWCNJCDUSE-UHFFFAOYSA-N				lincs	LSM-26937;	;formula	C21H13ClN2O3S
chebi:128520				[(1R)-1-(hydroxymethyl)-7-methoxy-1'-(phenylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-(3-pyridinyl)methanone		468.548	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)CC5=CC=CC=C5)C(=O)C6=CN=CC=C6)CO	C28H28N4O3	LGSDFNLODLFSRV-DEOSSOPVSA-N	InChI=1S/C28H28N4O3/c1-35-21-9-10-22-23(12-21)30-26-24(15-33)32(27(34)20-8-5-11-29-13-20)18-28(25(22)26)16-31(17-28)14-19-6-3-2-4-7-19/h2-13,24,30,33H,14-18H2,1H3/t24-/m0/s1				lincs	LSM-40074;	;formula	C28H28N4O3
chebi:119770				1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)imidazole		CC(C)(C)C1=CC=C(C=C1)CN2C=C(N=C2)C3=CC=C(C=C3)[N+](=O)[O-]	C20H21N3O2	InChI=1S/C20H21N3O2/c1-20(2,3)17-8-4-15(5-9-17)12-22-13-19(21-14-22)16-6-10-18(11-7-16)23(24)25/h4-11,13-14H,12H2,1-3H3	OONQICAXMKRCAH-UHFFFAOYSA-N	335.400				lincs	LSM-31214;	;formula	C20H21N3O2
chebi:95050				(2R,3R,4S,5R)-2-[6-(2-furanylmethylamino)-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol		347.327	C15H17N5O5	CAGLGYNQQSIUGX-SDBHATRESA-N	InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1	C1=COC(=C1)CNC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O		chebi:26394		lincs	LSM-6292;	;formula	C15H17N5O5
chebi:6020				Isoimide		C14H12BrNO2	Isoimide	Brc1ccc(cc1)\\N=C1OC(=O)C2=C/1CCCC2	N-(Bromophenyl)-3,4,5,6-tetrahydroisophthalimide	InChI=1S/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13-11-3-1-2-4-12(11)14(17)18-13/h5-8H,1-4H2/b16-13-	VZUHQRBBQSLSHS-SSZFMOIBSA-N	306.155				kegg	C10971;	;formula	C14H12BrNO2
chebi:109301				N-[4-[[(4-tert-butylphenyl)-oxomethyl]amino]phenyl]-2-furancarboxamide		362.423	C22H22N2O3	OIECWUVIVYHSMW-UHFFFAOYSA-N	InChI=1S/C22H22N2O3/c1-22(2,3)16-8-6-15(7-9-16)20(25)23-17-10-12-18(13-11-17)24-21(26)19-5-4-14-27-19/h4-14H,1-3H3,(H,23,25)(H,24,26)	CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)NC(=O)C3=CC=CO3		chebi:22702		lincs	LSM-20699;	;formula	C22H22N2O3
chebi:72464				alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcNAcp		C31H52N2O24	Neu5Gcalpha2-3Galbeta1-3(Fucalpha1-4)GlcNAcbeta	3,5-dideoxy-5-(glycoloylamino)-D-glycero-beta-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	OAXQIWHZKQDLSC-NLFUWFABSA-N	alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc	alpha-N-glycoloylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosamine	InChI=1S/C31H52N2O24/c1-8-17(42)20(45)21(46)28(51-8)54-23-13(6-36)52-27(48)16(32-9(2)38)25(23)55-29-22(47)26(19(44)12(5-35)53-29)57-31(30(49)50)3-10(39)15(33-14(41)7-37)24(56-31)18(43)11(40)4-34/h8,10-13,15-29,34-37,39-40,42-48H,3-7H2,1-2H3,(H,32,38)(H,33,41)(H,49,50)/t8-,10-,11+,12+,13+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27+,28-,29-,31-/m0/s1	836.74360	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO				pmid	19443021;	;formula	C31H52N2O24
chebi:111361				5-bromo-3-pyridinecarboxylic acid [3-(2-naphthalenyloxy)-4-oxo-1-benzopyran-7-yl] ester		C1=CC=C2C=C(C=CC2=C1)OC3=COC4=C(C3=O)C=CC(=C4)OC(=O)C5=CC(=CN=C5)Br	488.287	InChI=1S/C25H14BrNO5/c26-18-9-17(12-27-13-18)25(29)32-20-7-8-21-22(11-20)30-14-23(24(21)28)31-19-6-5-15-3-1-2-4-16(15)10-19/h1-14H	BFZHTVPRXCNENQ-UHFFFAOYSA-N	C25H14BrNO5				lincs	LSM-22817;	;formula	C25H14BrNO5
chebi:84474				1-alkyl-2-methyl-3-acyl-sn-glycerol		132.11460	1-O-alkyl-2-O-methyl-3-acyl-sn-glycerol	C5H8O4R2	CO[C@H](CO[*])COC([*])=O		chebi:24353	chebi:17408		formula	C5H8O4R2
chebi:97268				3-fluoro-N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C	CFNBOAHXJHVCOD-SEPYTNNBSA-N	457.539	InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-10-9-20(27-24(30)18-7-6-8-19(26)11-18)12-21(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17-,23-/m1/s1	C25H32FN3O4		chebi:24995		lincs	LSM-8647;	;formula	C25H32FN3O4
chebi:69248				(2S,3S)-2,3-dihydro-3-hydroxymethyl-2-(4-hydroxyphenyl)-5-(E)-propenylbenzofuran		InChI=1S/C18H18O3/c1-2-3-12-4-9-17-15(10-12)16(11-19)18(21-17)13-5-7-14(20)8-6-13/h2-10,16,18-20H,11H2,1H3/b3-2+/t16-,18-/m1/s1	282.33370	C18H18O3	4-{(2S,3S)-3-(hydroxymethyl)-5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl}phenol	C\\C=C\\c1ccc2O[C@@H]([C@H](CO)c2c1)c1ccc(O)cc1	OGRAMAAKQPETEE-OTUKTJHOSA-N		chebi:15734		reaxys	6419322;	;formula	C18H18O3;	;pmid	21800856
chebi:18825				(alpha-D-glucosyl)3-(alpha-D-mannosyl)9-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol		(alpha-D-glucosyl)3-(alpha-D-mannosyl)9beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol		chebi:18341		kegg	C05872
chebi:131085				N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	519.612	InChI=1S/C25H33N3O7S/c1-16-11-28(17(2)14-29)25(30)19-6-5-7-20(26-36(4,31)32)24(19)35-23(16)13-27(3)12-18-8-9-21-22(10-18)34-15-33-21/h5-10,16-17,23,26,29H,11-15H2,1-4H3/t16-,17+,23-/m0/s1	LOSHTFMJKXKCOQ-MFEFFIJZSA-N	C25H33N3O7S		chebi:35358		lincs	LSM-42633;	;formula	C25H33N3O7S
chebi:39921				2-(4-hydroxyphenyl)-1-benzofuran-5-ol		226.22740	C14H10O3	2-(4-HYDROXY-PHENYL)BENZOFURAN-5-OL	2-(4-hydroxyphenyl)-1-benzofuran-5-ol				pdbechem	397;	;formula	C14H10O3
chebi:30998				amminepentacyanoferrate(3-)		WMAIYLSNHFAPPT-UHFFFAOYSA-N	amminepentacyanidoferrate(II)	amminepentacyanoferrate(II)	[Fe(CN)5(NH3)](3-)	[H][N]([H])([H])[Fe-3](C#N)(C#N)(C#N)(C#N)C#N	amminepentacyanidoferrate(3-)	C5H3FeN6	InChI=1S/5CN.Fe.H3N/c5*1-2;;/h;;;;;;1H3/q;;;;;-3;	(OC-6-22)-amminepentakis(cyano-C)ferrate(3-)	amminepentacyanoferrate(3-)	202.96276				cas	13717-31-2;	;gmelin	3760;	;molbase	242;	;formula	C5H3FeN6
chebi:29988				L-glutamate(2-)		L-glutamate	(2S)-2-aminopentanedioate	145.11342	C5H7NO4	N[C@@H](CCC([O-])=O)C([O-])=O	L-glutamate(2-)	WHUUTDBJXJRKMK-VKHMYHEASA-L	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1	L-glutamic acid dianion		chebi:29987	chebi:59814		gmelin	327905;	;formula	C5H7NO4
chebi:15960		chebi:7669	chebi:12711	chebi:21936		O-acetylcarnitinium		InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1	RDHQFKQIGNGIED-MRVPVSSYSA-O	(2R)-2-(acetyloxy)-3-carboxy-N,N,N-trimethylpropan-1-aminium	C9H18NO4	O-Acetyl-L-carnitine	CC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C	O-Acetylcarnitine	204.24356		chebi:35267		kegg	C02571;	;formula	C9H18NO4
chebi:33148				pentacene		c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1	benzo[b]naphthacene	278.34656	C22H14	2,3:6,7-dibenzanthracene	SLIUAWYAILUBJU-UHFFFAOYSA-N	pentacene	InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H		chebi:35297		wikipedia	Pentacene;	;cas	135-48-8;	;gmelin	733903;	;formula	C22H14;	;beilstein	1912418;	;pmid	20699485;	;reaxys	1912418
chebi:78222				(R)-2-methylpyrrolidinium		(R)-2-methylpyrrolidine(1+)	InChI=1S/C5H11N/c1-5-3-2-4-6-5/h5-6H,2-4H2,1H3/p+1/t5-/m1/s1	C5H12N	RGHPCLZJAFCTIK-RXMQYKEDSA-O	(R)-2-methylpyrrolidine	86.15490	C[C@@H]1CCC[NH2+]1	(2R)-2-methylpyrrolidinium				pmid	21897027;	;formula	C5H12N;	;metacyc	CPD-16509
chebi:48470				amidobenzoic acid		amidobenzoic acids		chebi:29347	chebi:22723		formula	
chebi:104823				1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C	C29H45N5O6	559.699	YDWJBUOXSRVMJV-XNCCSTQDSA-N	InChI=1S/C29H45N5O6/c1-18-15-34(19(2)17-35)28(36)24-14-23(30-29(37)31-27-21(4)32-40-22(27)5)11-12-25(24)39-20(3)10-8-9-13-38-26(18)16-33(6)7/h11-12,14,18-20,26,35H,8-10,13,15-17H2,1-7H3,(H2,30,31,37)/t18-,19-,20-,26+/m0/s1		chebi:24995		lincs	LSM-16186;	;formula	C29H45N5O6
chebi:91318				(R)-oleoylcarnitine hydrochloride		JPDKUMDAMZLOJR-KFQPROOXSA-N	(2R)-3-carboxy-N,N,N-trimethyl-2-{[(9Z)-octadec-9-enoyl]oxy}propan-1-aminium chloride	462.107	[C@H](OC(CCCCCCC/C=C\\CCCCCCCC)=O)(C[N+](C)(C)C)CC(=O)O.[Cl-]	(3R)-3-{[(9Z)-octadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoate hydrochloride	InChI=1S/C25H47NO4.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4;/h12-13,23H,5-11,14-22H2,1-4H3;1H/b13-12-;/t23-;/m1./s1	C25H48ClNO4	oleoyl-L-carnitine hydrochloride				formula	C25H48ClNO4
chebi:77094				1-arachidoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-)		C43H75O8P	BUASSZKGBZNMSS-GCHPDOOSSA-L	(2R)-3-(icosanoyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphate	1-eicosanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphate	751.02570	PA 20:0/20:4(omega-6)(2-)	1-icosanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphate(2-)	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	InChI=1S/C43H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,41H,3-11,13,15-17,19,21-23,25,27-29,31,33-40H2,1-2H3,(H2,46,47,48)/p-2/b14-12-,20-18-,26-24-,32-30-/t41-/m1/s1		chebi:74922		formula	C43H75O8P
chebi:99619				2-[(1S,3S,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC(=CC=C4)F	414.471	WXYXTVXIMWIJFY-FTJYFCJYSA-N	InChI=1S/C23H27FN2O4/c1-26(2)16-6-7-20-18(9-16)19-10-17(29-21(13-27)23(19)30-20)11-22(28)25-12-14-4-3-5-15(24)8-14/h3-9,17,19,21,23,27H,10-13H2,1-2H3,(H,25,28)/t17-,19+,21-,23-/m0/s1	C23H27FN2O4				lincs	LSM-10998;	;formula	C23H27FN2O4
chebi:121626				5-[[2-[(3-methoxyphenyl)methylidene]hydrazinyl]-oxomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester		CKUKILNJBSKZBQ-UHFFFAOYSA-N	CCOC(=O)C1=C(NC(=C1C)C(=O)NN=CC2=CC(=CC=C2)OC)C	343.378	C18H21N3O4	InChI=1S/C18H21N3O4/c1-5-25-18(23)15-11(2)16(20-12(15)3)17(22)21-19-10-13-7-6-8-14(9-13)24-4/h6-10,20H,5H2,1-4H3,(H,21,22)		chebi:51683		lincs	LSM-33069;	;formula	C18H21N3O4
chebi:60732				guanosine 3'-monophosphate(2-)		C10H12N5O8P	361.20470	3'-O-phosphonatoguanosine	InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O	ZDPUTNZENXVHJC-UUOKFMHZSA-L	guanosine 3'-diphosphate	3'-GMP				reaxys	3918507;	;formula	C10H12N5O8P;	;metacyc	CPD-3708
chebi:132958		chebi:7211		N-acetylmethionine		191.249	N-Acetylmethionine	CC(NC(C(O)=O)CCSC)=O	XUYPXLNMDZIRQH-UHFFFAOYSA-N	Ac-Met	C7H13NO3S	InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)	N-acetylmethionine		chebi:51569	chebi:86315	chebi:25384		cas	1115-47-5;	;reaxys	1725554;	;formula	C7H13NO3S
chebi:65219				1-acyl-2-alkyl-sn-glycero-3-phosphoserine(1-)		C7H11NO9PR2	2-alkyl-1-acyl-sn-glycero-3-phosphoserine(1-)	a 1-acyl-2-alkyl-sn-glycero-3-phospho-L-serine	2-alkyl-1-acyl-sn-glycero-3-phospho-L-serine(1-)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)O[*])C([O-])=O	1-acyl-2-alkyl-sn-glycero-3-phospho-L-serine(1-)		chebi:68490		formula	C7H11NO9PR2
chebi:118557				2-[(2S,5S,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]-N,N-dimethylacetamide		XITZEOXYAYTYOD-AEGPPILISA-N	356.439	C16H24N2O5S	InChI=1S/C16H24N2O5S/c1-18(2)16(20)10-12-8-9-14(15(11-19)23-12)17-24(21,22)13-6-4-3-5-7-13/h3-7,12,14-15,17,19H,8-11H2,1-2H3/t12-,14-,15+/m0/s1	CN(C)C(=O)C[C@@H]1CC[C@@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2				lincs	LSM-30006;	;formula	C16H24N2O5S
chebi:101287				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C	InChI=1S/C26H36N4O4/c1-6-25(31)28-21-7-8-23-22(13-21)26(32)29(4)16-24(33-5)18(2)14-30(19(3)17-34-23)15-20-9-11-27-12-10-20/h7-13,18-19,24H,6,14-17H2,1-5H3,(H,28,31)/t18-,19+,24-/m1/s1	C26H36N4O4	AICRRUIGWBNRBB-YDIMBITNSA-N	468.589		chebi:24995		lincs	LSM-12653;	;formula	C26H36N4O4
chebi:107630				6-amino-2-methyl-8-phenyl-1,6,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile		InChI=1S/C19H17N5/c1-24-8-7-14-15(9-20)18(23)19(11-21,12-22)17(16(14)10-24)13-5-3-2-4-6-13/h2-8,16-18H,10,23H2,1H3	PFPORCXOCGBIOO-UHFFFAOYSA-N	C19H17N5	315.372	CN1CC2C(C(C(C(=C2C=C1)C#N)N)(C#N)C#N)C3=CC=CC=C3		chebi:18000		lincs	LSM-18986;	;formula	C19H17N5
chebi:108647				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		InChI=1S/C21H27N5O4/c1-13-11-26(14(2)12-27)21(29)15-5-4-6-16(19(15)30-18(13)10-22-3)25-20(28)17-9-23-7-8-24-17/h4-9,13-14,18,22,27H,10-12H2,1-3H3,(H,25,28)/t13-,14+,18-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CNC)[C@@H](C)CO	C21H27N5O4	413.471	TWHSADQACYCNBZ-QWQRMKEZSA-N		chebi:37622		lincs	LSM-20046;	;formula	C21H27N5O4
chebi:103957				1-[(2,2-dimethyl-3H-benzofuran-7-yl)oxy]-3-(2-pyridinylmethylamino)-2-propanol		328.406	InChI=1S/C19H24N2O3/c1-19(2)10-14-6-5-8-17(18(14)24-19)23-13-16(22)12-20-11-15-7-3-4-9-21-15/h3-9,16,20,22H,10-13H2,1-2H3	QEWSBKDMGYPSBU-UHFFFAOYSA-N	CC1(CC2=C(O1)C(=CC=C2)OCC(CNCC3=CC=CC=N3)O)C	C19H24N2O3				lincs	LSM-15310;	;formula	C19H24N2O3
chebi:74956				O(4)-phosphotyrosine		phosphotyrosine	O-phosphotyrosine	261.16840	NC(Cc1ccc(OP(O)(O)=O)cc1)C(O)=O	InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)	DCWXELXMIBXGTH-UHFFFAOYSA-N	C9H12NO6P	O-phosphonotyrosine		chebi:83925		cas	41863-47-2;	;reaxys	4260804;	;formula	C9H12NO6P
chebi:113502				3-(1,3-benzodioxol-5-yl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		C24H34N6O6	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	502.564	PARFVHOUOBIHJG-JLHGSKIFSA-N	InChI=1S/C24H34N6O6/c1-16-11-29(17(2)13-31)23(32)5-4-8-30-19(10-25-27-30)14-34-22(16)12-28(3)24(33)26-18-6-7-20-21(9-18)36-15-35-20/h6-7,9-10,16-17,22,31H,4-5,8,11-15H2,1-3H3,(H,26,33)/t16-,17+,22+/m1/s1		chebi:24995		lincs	LSM-24909;	;formula	C24H34N6O6
chebi:77807				(13Z,16Z,19Z)-docosatrienoic acid		334.53590	C22H38O2	WBBQTNCISCKUMU-PDBXOOCHSA-N	(13Z,16Z,19Z)-docosa-13,16,19-trienoic acid	(13Z,16Z,19Z) docosatrienoic acid	all-cis-13,16,19 docosatrienoic acid	InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCC(O)=O		chebi:82846	chebi:25681		cas	28845-86-5;	;hmdb	HMDB02823;	;pmid	10712534;	;formula	C22H38O2;	;reaxys	8165083
chebi:118383				2-fluoro-N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]ethyl]benzamide		C23H25F4N3O4	InChI=1S/C23H25F4N3O4/c24-18-4-2-1-3-17(18)21(32)28-12-11-16-9-10-19(20(13-31)34-16)30-22(33)29-15-7-5-14(6-8-15)23(25,26)27/h1-8,16,19-20,31H,9-13H2,(H,28,32)(H2,29,30,33)/t16-,19-,20-/m1/s1	483.457	C1C[C@H]([C@H](O[C@H]1CCNC(=O)C2=CC=CC=C2F)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	VDBDKUPLXIXHLN-NSISKUIASA-N				lincs	LSM-29832;	;formula	C23H25F4N3O4
chebi:3889				Corpaine		InChI=1S/C20H19NO6/c1-21-6-5-10-7-15(25-2)13(22)8-12(10)20(21)18(23)11-3-4-14-17(27-9-26-14)16(11)19(20)24/h3-4,7-8,19,22,24H,5-6,9H2,1-2H3/t19-,20+/m0/s1	NVOAXRBBRLDXSC-VQTJNVASSA-N	COc1cc2CCN(C)[C@]3([C@@H](O)c4c(ccc5OCOc45)C3=O)c2cc1O	C20H19NO6	Corpaine	369.369				cas	31002-20-7;	;kegg	C09393;	;knapsack	C00001838;	;formula	C20H19NO6
chebi:92029				docosa-13,16,19-trienoic acid		C22H38O2	InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)	WBBQTNCISCKUMU-UHFFFAOYSA-N	334.537	CCC=CCC=CCC=CCCCCCCCCCCCC(=O)O		chebi:27283		lincs	LSM-2006;	;formula	C22H38O2
chebi:37677				L-mannopyranose		180.15588	C6H12O6	WQZGKKKJIJFFOK-JFNONXLTSA-N	L-mannopyranose	OC[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m0/s1		chebi:37676	chebi:37683		beilstein	3081603;	;formula	C6H12O6
chebi:65118				C20 3-dehydrosphinganine		InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19,22H,2-18,21H2,1H3/t19-/m0/s1	C20H41NO2	(2S)-2-amino-1-hydroxyicosan-3-one	3-ketodihydrosphinganine (C20)	327.54500	3-dehydroeicosadihydrosphingosine	(2S)-2-amino-1-hydroxyeicosan-3-one	FVOLNXKBISLPQY-IBGZPJMESA-N	2-amino-1-hydroxyicosan-3-one	CCCCCCCCCCCCCCCCCC(=O)[C@@H](N)CO	3-dehydro-D-sphinganine (C20)	3-dehydroeicosasphinganine				metacyc	CPD-13610;	;formula	C20H41NO2
chebi:113165				N-(3-chlorophenyl)-2-[[2-(2-pyridinyl)-2,3-dihydro-1,3,4-thiadiazol-5-yl]thio]acetamide		364.876	InChI=1S/C15H13ClN4OS2/c16-10-4-3-5-11(8-10)18-13(21)9-22-15-20-19-14(23-15)12-6-1-2-7-17-12/h1-8,14,19H,9H2,(H,18,21)	C15H13ClN4OS2	C1=CC=NC(=C1)C2NN=C(S2)SCC(=O)NC3=CC(=CC=C3)Cl	UTCYFHPJTTXHSE-UHFFFAOYSA-N		chebi:13248		lincs	LSM-24576;	;formula	C15H13ClN4OS2
chebi:40702				(2S,3R)-2-(4-\{2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy\}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol		(2S,3R)-2-(4-{2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol	(2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-YL]ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL	C28H31NO4S	477.61608				pdbechem	AIH;	;formula	C28H31NO4S
chebi:127880				4-[(3aS,4S,9bS)-4-(hydroxymethyl)-1-[(1-methyl-4-imidazolyl)sulfonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide		InChI=1S/C25H29N5O4S/c1-28(2)25(32)17-6-4-16(5-7-17)18-8-9-21-20(12-18)24-19(22(14-31)27-21)10-11-30(24)35(33,34)23-13-29(3)15-26-23/h4-9,12-13,15,19,22,24,27,31H,10-11,14H2,1-3H3/t19-,22+,24-/m0/s1	NJEYAPCCJXRFPD-KWOQKUFVSA-N	C25H29N5O4S	CN1C=C(N=C1)S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C5=CC=C(C=C5)C(=O)N(C)C)N[C@@H]3CO	495.596				lincs	LSM-39436;	;formula	C25H29N5O4S
chebi:91114				4-(dimethylamino)benzaldehyde		BGNGWHSBYQYVRX-UHFFFAOYSA-N	p-(Dimethylamino)benzaldehyde	p-Formyl-N,N-dimethylaniline	4-dimethylaminobenzaldehyde	Ehrlich's reagent	4-(dimethylamino)benzaldehyde	para-Dimethylaminobenzaldehyde	N,N-Dimethyl-4-aminobenzaldehyde	149.190	C(C=1C=CC(=CC1)N(C)C)(=O)[H]	N,N-Dimethyl-4-formylaniline	p-(N,N-Dimethylamino)benzaldehyde	InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3	C9H11NO	4-Dimethylaminobenzenecarbonal	p-DAB	4-Formyl-N,N-dimethylanilin	4-N,N-Dimethylaminobenzaldehyde	p-Formyldimethylaniline	p-Dimethylaminobenzaldehyde	N,N-Dimethyl-p-aminobenzaldehyde		chebi:22698		cas	100-10-7;	;wikipedia	Para-Dimethylaminobenzaldehyde;	;pmid	25053061	25448963	25958008	25168233;	;formula	C9H11NO;	;reaxys	606802
chebi:119644				LSM-31090		InChI=1S/C31H33N3O6/c1-20-16-34(21(2)18-35)31(37)25-13-23(10-9-22-7-5-4-6-8-22)15-32-29(25)40-28(20)17-33(3)30(36)24-11-12-26-27(14-24)39-19-38-26/h4-15,20-21,28,35H,16-19H2,1-3H3/t20-,21+,28-/m1/s1	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC4=C(C=C3)OCO4)C=CC5=CC=CC=C5)[C@@H](C)CO	C31H33N3O6	LVQXARYEWHFWNX-PHVLTXCSSA-N	543.611				lincs	LSM-31090;	;formula	C31H33N3O6
chebi:123810				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		InChI=1S/C28H40N4O5/c1-19-17-32(20(2)18-33)28(35)24-15-23(31-27(34)22-10-12-30-13-11-22)8-9-25(24)37-21(3)7-5-6-14-36-26(19)16-29-4/h8-13,15,19-21,26,29,33H,5-7,14,16-18H2,1-4H3,(H,31,34)/t19-,20+,21-,26+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CNC	C28H40N4O5	512.642	UGHRLCJQQBYBPV-KKPNIWNPSA-N		chebi:24995		lincs	LSM-35252;	;formula	C28H40N4O5
chebi:107485				N-[1-[(4-fluorophenyl)methyl]-3-pyrazolyl]-5-methyl-2-furancarboxamide		CC1=CC=C(O1)C(=O)NC2=NN(C=C2)CC3=CC=C(C=C3)F	PHXCDVXJNYQOPO-UHFFFAOYSA-N	InChI=1S/C16H14FN3O2/c1-11-2-7-14(22-11)16(21)18-15-8-9-20(19-15)10-12-3-5-13(17)6-4-12/h2-9H,10H2,1H3,(H,18,19,21)	C16H14FN3O2	299.300				lincs	LSM-18840;	;formula	C16H14FN3O2
chebi:133313				(SC,SS)-sulfoxaflor		277.268	C10H10F3N3OS	InChI=1S/C10H10F3N3OS/c1-7(18(2,17)16-6-14)8-3-4-9(15-5-8)10(11,12)13/h3-5,7H,1-2H3/t7-,18-/m0/s1	ZVQOOHYFBIDMTQ-VIIUKITBSA-N	C=1(C=NC(=CC1)C(F)(F)F)[C@@H]([S@@](C)(=NC#N)=O)C		chebi:133306		formula	C10H10F3N3OS
chebi:67907				rel-2alpha,3beta,23-trihydroxy-19-oxo-18,19-seco-12,17-dien-28-norursane		CLYJOENFDBUFKF-JAJNDCFVSA-N	InChI=1S/C29H46O4/c1-18(19(2)31)7-8-20-11-13-28(5)21(15-20)9-10-24-26(3)16-22(32)25(33)27(4,17-30)23(26)12-14-29(24,28)6/h9,15,18,22-25,30,32-33H,7-8,10-14,16-17H2,1-6H3/t18-,22-,23-,24-,25+,26+,27+,28-,29-/m1/s1	C29H46O4	458.67310	C[C@H](CCC1=CC2=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)C(C)=O	rel-(3R)-5-[(4aS,4bR,6aR,7R,8R,9R,10aR,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl]-3-methylpentan-2-one		chebi:51867		pmid	21384845;	;formula	C29H46O4
chebi:3131				bithionol		InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H	2-Hydroxy-3,5-dichlorophenyl sulfide	2,2'-Thiobis(4,6-dichlorophenol)	2,2'-Dihydroxy-3,3',5,5'-tetrachlorodiphenyl sulfide	Bithionol sulfide	356.05164	Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O	2,2'-sulfanediylbis(4,6-dichlorophenol)	Bis(3,5-dichloro-2-hydroxyphenyl) sulfide	Bithin	JFIOVJDNOJYLKP-UHFFFAOYSA-N	Bithionol	C12H6Cl4O2S		chebi:35683	chebi:23697		wikipedia	Bithionol;	;pesticides	bithionol;	;pdbechem	B1T;	;kegg	C07967	D00802;	;formula	C12H6Cl4O2S;	;cas	97-18-7;	;drugbank	DB04813;	;beilstein	2003535;	;pmid	17129675	24495391;	;lincs	LSM-2862
chebi:121523				3-[2-(3,5-dimethoxyphenyl)-5,7-dimethyl-6-pyrazolo[1,5-a]pyrimidinyl]-N-(phenylmethyl)propanamide		CC1=C(C(=NC2=CC(=NN12)C3=CC(=CC(=C3)OC)OC)C)CCC(=O)NCC4=CC=CC=C4	InChI=1S/C26H28N4O3/c1-17-23(10-11-26(31)27-16-19-8-6-5-7-9-19)18(2)30-25(28-17)15-24(29-30)20-12-21(32-3)14-22(13-20)33-4/h5-9,12-15H,10-11,16H2,1-4H3,(H,27,31)	DXKVFFVWZIHJDN-UHFFFAOYSA-N	C26H28N4O3	444.527				lincs	LSM-32966;	;formula	C26H28N4O3
chebi:75250				pipemidic acid		CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCNCC1	JOHZPMXAZQZXHR-UHFFFAOYSA-N	InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22)	pipemidic acid	acido pipemidico	5,8-Dihydro-8-ethyl-5-oxo-2-(1-piperazinyl)pyrido(2,3-d)pyrimidine-6-carboxylic acid	8-Ethyl-5,8-dihydro-5-oxo-2-(1-piperazinyl)pyrido(2,3-d)pyrimidine-6-carboxylic acid	C14H17N5O3	acidum pipemidicum	-ethyl-5-oxo-2-(piperazin-1-yl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid	303.31650	acide pipemidique		chebi:33709	chebi:25384		wikipedia	Pipemidic_acid;	;lincs	LSM-5267;	;kegg	D08379;	;hmdb	HMDB41989;	;formula	C14H17N5O3;	;cas	51940-44-4;	;pmid	20872568	23799358;	;reaxys	626575
chebi:116915		chebi:34396		4-chloroacetanilide		4'-Chloroacetanilide	CC(=O)Nc1ccc(Cl)cc1	N-(p-Chlorophenyl)acetamide	169.60800	GGUOCFNAWIODMF-UHFFFAOYSA-N	4-Chloroacetanilide	N-Acetyl-p-chloroaniline	N-(4-Chloro-phenyl)-acetamide	p-Chloroacetanilide	C8H8ClNO	N-(4-chlorophenyl)acetamide	InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)		chebi:22160		beilstein	509638;	;kegg	C14494;	;formula	C8H8ClNO;	;cas	539-03-7;	;pmid	6046819	10848923;	;reaxys	509638
chebi:6443				levonorgestrel		17alpha-Ethynyl-13beta-ethyl-3-oxo-4-estren-17beta-ol	(-)-13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one	Levonova	WWYNJERNGUHSAO-XUDSTZEESA-N	17alpha-ethynyl-17beta-hydroxy-18a-homoestr-4-en-3-one	Mirena	13-Ethyl-17-alpha-ethynylgon-4-en-17-beta-ol-3-one	Microlut	13-beta-Ethyl-17alpha-ethynyl-17beta-hydroxygon-4-en-3-one	17-alpha-Ethinyl-13-beta-ethyl-17-beta-hydroxy-4-estren-3-one	Microluton	levonorgestrel	17-alpha-Ethynyl-13-ethyl-19-nortestosterone	Levonelle	Jadelle	[H][C@]12CCC(=O)C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(CC)[C@@]1([H])CC[C@@]2(O)C#C	17-Ethynyl-18-methyl-19-nortestosterone	312.44582	17alpha-Ethynyl-17-hydroxy-18-methylestr-4-en-3-one	13-Ethyl-17-alpha-ethynyl-17-beta-hydroxy-4-gonen-3-one	Microval	18-Methyl-17-alpha-ethynyl-19-nortestosterone	17alpha-Ethynyl-18-homo-19-nortestosterone	Levonorgestrel	C21H28O2	levonorgestrelum	NorLevo	InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1	Postinor	d(-)-Norgestrel	Plan B	18-Methylnorethisterone		chebi:73477	chebi:47909		beilstein	6067808;	;pdbechem	NOG;	;kegg	C08149	C08153	D00950	D00954;	;formula	C21H28O2;	;drugbank	DB00367;	;cas	797-63-7	6533-00-2;	;patent	US3959322	BE623844;	;lipid_maps_instance	LMST02030119
chebi:89450				DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(9Z)/0:0)		Diacylglycerol(22:5/18:1)	C([C@@](COC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])O	Diacylglycerol(40:6)	InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,25,27,31,33,41,44H,3-10,12,14-16,20,24,26,28-30,32,34-40H2,1-2H3/b13-11-,19-17-,22-21-,23-18-,27-25-,33-31-/t41-/m0/s1	DAG(22:5w6/18:1w9)	Diacylglycerol	Diglyceride	DG(22:5w6/18:1w9)	1-Docosapentaenoyl-2-oleoyl-sn-glycerol	DAG(22:5/18:1)	DG(40:6)	Diacylglycerol(22:5w6/18:1w9)	Diacylglycerol(22:5n6/18:1n9)	DG(22:5/18:1)	1-Osbondoyl-2-oleoyl-sn-glycerol	DAG(22:5n6/18:1n9)	669.030	DAG(40:6)	DG(22:5n6/18:1n9)	C43H72O5	(2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate	NNQANODPBJKCJM-OOERVMSXSA-N		chebi:18035		hmdb	HMDB07711;	;pmid	20671299;	;formula	C43H72O5
chebi:108463				4-bromo-6-(1,2-dihydropyrazol-3-ylidene)-1-cyclohexa-2,4-dienone		C9H7BrN2O	InChI=1S/C9H7BrN2O/c10-6-1-2-9(13)7(5-6)8-3-4-11-12-8/h1-5,11-12H	239.069	C1=CC(=O)C(=C2C=CNN2)C=C1Br	WAHULEHSSFNFQX-UHFFFAOYSA-N				lincs	LSM-19839;	;formula	C9H7BrN2O
chebi:107429				N'-(3-chloro-4-fluorophenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-(2-pyridinyl)butanediamide		InChI=1S/C20H22ClFN4O4/c1-30-11-10-24-19(28)13-26(14-5-6-16(22)15(21)12-14)20(29)8-7-18(27)25-17-4-2-3-9-23-17/h2-6,9,12H,7-8,10-11,13H2,1H3,(H,24,28)(H,23,25,27)	C20H22ClFN4O4	BSMZCGPOJHGDLL-UHFFFAOYSA-N	COCCNC(=O)CN(C1=CC(=C(C=C1)F)Cl)C(=O)CCC(=O)NC2=CC=CC=N2	436.865				lincs	LSM-18783;	;formula	C20H22ClFN4O4
chebi:90157				2-methylhexenoyl-CoA(4-)		C28H42N7O17P3S	MIAFVRYGHZDNEJ-TYHXJLICSA-J	873.658	2-methylhexenoyl-CoA	2-methylhexenoyl-coenzyme A(4-)	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(=CCCC)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	InChI=1S/C28H46N7O17P3S/c1-5-6-7-16(2)27(40)56-11-10-30-18(36)8-9-31-25(39)22(38)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-4H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1		chebi:88148	chebi:90546	chebi:77331		pmid	7698750;	;formula	C28H42N7O17P3S
chebi:38160				3''-deamino-3''-oxonicotianamine		C12H18N2O7	302.28060	(2S)-1-{(3S)-3-carboxy-3-[(3-carboxy-3-oxopropyl)amino]propyl}azetidine-2-carboxylic acid	OC(=O)[C@H](CCN1CC[C@H]1C(O)=O)NCCC(=O)C(O)=O	InChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-/m0/s1	PSBHIGYNXQIUQY-YUMQZZPRSA-N		chebi:25427		beilstein	7825879;	;kegg	C15486;	;formula	C12H18N2O7
chebi:114672				1-(2-naphthalenyl)hexane-1,4-dione		HVJXZZHMSDQQCF-UHFFFAOYSA-N	InChI=1S/C16H16O2/c1-2-15(17)9-10-16(18)14-8-7-12-5-3-4-6-13(12)11-14/h3-8,11H,2,9-10H2,1H3	C16H16O2	240.298	CCC(=O)CCC(=O)C1=CC2=CC=CC=C2C=C1		chebi:22951		lincs	LSM-26134;	;formula	C16H16O2
chebi:77342				2-oleoyl-sn-glycero-3-phosphoserine(1-)		2-(9Z)-octadecenoyl-sn-glycero-3-phospho-L-serine	522.58970	LPS 0:0/18:1(omega-9)(1-)	QQHKVAJCQFQGMF-YFKVPUFHSA-M	2-(9Z)-octadecenoyl-sn-lysophosphatidylserine(1-)	2-(9Z)-octadecenoyl-sn-glycero-3-phospho-L-serine(1-)	InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)34-21(18-26)19-32-35(30,31)33-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/b10-9-/t21-,22+/m1/s1	(2S,8R,18Z)-2-azaniumyl-8-(hydroxymethyl)-5-oxido-10-oxo-4,6,9-trioxa-5-phosphaheptacos-18-en-1-oate 5-oxide	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O	C24H45NO9P		chebi:65214		formula	C24H45NO9P
chebi:77323				ethoxyquin		DECIPOUIJURFOJ-UHFFFAOYSA-N	E324	6-Ethoxy-1,2-dihydro-2,2,4-trimethylquinoline	CCOc1ccc2NC(C)(C)C=C(C)c2c1	C14H19NO	Ethyl 2,2,4-trimethyl-1,2-dihydro-6-quinolinyl ether	2,2,4-Trimethyl-6-ethoxy-1,2-dihydroquinoline	6-ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline	E 324	1,2-Dihydro-2,2,4-trimethyl-6-ethoxyquinoline	217.30680	InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3	Ethoxyquine	1,2-Dihydro-6-ethoxy-2,2,4-trimethylquinoline		chebi:35618		wikipedia	Ethoxyquin;	;lincs	LSM-5670;	;hmdb	HMDB39531;	;formula	C14H19NO;	;cas	91-53-2;	;patent	WO2011028128;	;reaxys	158223;	;pmid	23063794	24161146	16199076	23955554	21902931	674008	20334189	6769055	24127661	20093172
chebi:84507				varenicline tartrate		InChI=1S/C13H13N3.C4H6O6/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;5-1(3(7)8)2(6)4(9)10/h1-2,4-5,8-9,14H,3,6-7H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1	Chantix	varenicline monotartrate	361.34930	7,8,9,10-Tetrahydro-6,10-methano-6H-pyrazino(2,3-h)(3)benzazepine (2R,3R)-2,3-dihydroxybutanedioate	TWYFGYXQSYOKLK-LREBCSMRSA-N	O[C@H]([C@@H](O)C(O)=O)C(O)=O.C1C2CNCC1c1cc3nccnc3cc21	CP 526555-18	7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxalin-8-ium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate	CP-526,555-18	Champix	C17H19N3O6	7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline (2R,3R)-2,3-dihydroxysuccinic acid				kegg	D06282;	;formula	C17H19N3O6;	;cas	375815-87-5;	;drugbank	DB01273;	;reaxys	14347664;	;pmid	22993168	25545858	25031315	25013685
chebi:72723				Phe-Phe		H-Phe-Phe-OH	FF	C18H20N2O3	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O	(2S)-2-{[(2S)-2-amino-3-phenylpropanoyl]amino}-3-phenylpropanoic acid	L-phenylalanyl-L-phenylalanine	phenylalanylphenylalanine	H-L-Phe-L-Phe-OH	Phe-Phe	InChI=1S/C18H20N2O3/c19-15(11-13-7-3-1-4-8-13)17(21)20-16(18(22)23)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H,20,21)(H,22,23)/t15-,16-/m0/s1	312.36300	L-Phe-L-Phe	GKZIWHRNKRBEOH-HOTGVXAUSA-N		chebi:46761		cas	2577-40-4;	;hmdb	HMDB13302;	;reaxys	2818640;	;formula	C18H20N2O3;	;pmid	22308371	23078175
chebi:118196				N-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]acetamide		CC(C)NC(=O)N[C@H]1CC[C@@H](O[C@@H]1CO)CC(=O)NCCCN(C)C	VFOAUUBLSWMNNG-QLFBSQMISA-N	InChI=1S/C17H34N4O4/c1-12(2)19-17(24)20-14-7-6-13(25-15(14)11-22)10-16(23)18-8-5-9-21(3)4/h12-15,22H,5-11H2,1-4H3,(H,18,23)(H2,19,20,24)/t13-,14+,15-/m1/s1	358.477	C17H34N4O4				lincs	LSM-29645;	;formula	C17H34N4O4
chebi:53125				Se-methyl-D-selenocysteine		(2S)-2-amino-3-methylselanylpropanoic acid	XDSSPSLGNGIIHP-GSVOUGTGSA-N	C4H9NO2Se	InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1	182.08000	C[Se]C[C@@H](N)C(O)=O		chebi:9068	chebi:16733		beilstein	6890226;	;formula	C4H9NO2Se
chebi:75301				1-palmitoyl-2-hexanoyl-sn-glycero-3-phosphocholine		1-hexadecanoyl-2-hexanoyl-sn-glycero-3-phosphocholine	PC(16:0/6:0)	1-hexadecanoyl-2-hexanoyl-sn-phosphatidylcholine	1-O-hexadecanoyl-2-O-hexanoyl-sn-glycero-3-phosphocholine	593.77310	C30H60NO8P	Palm-C6PC	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC	1-palmitoyl-2-caproyl-sn-glycero-3-phosphocholine	(2R)-3-(hexadecanoyloxy)-2-(hexanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	RBJYEKYJPBLOJX-MUUNZHRXSA-N	InChI=1S/C30H60NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-21-22-29(32)36-26-28(39-30(33)23-20-9-7-2)27-38-40(34,35)37-25-24-31(3,4)5/h28H,6-27H2,1-5H3/t28-/m1/s1		chebi:57643	chebi:87656		reaxys	4047888;	;formula	C30H60NO8P;	;lipid_maps_instance	LMGP01010674
chebi:79129				mbas#10		C20H34O7	(8R)-8-({3,6-dideoxy-4-O-[(2E)-2-methylbut-2-enoyl]-alpha-L-arabino-hexopyranosyl}oxy)nonanoic acid	8R-(3'R-hydroxy-5'R-O-((E)-2-methyl-2-butenoyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-nonanoic acid	InChI=1S/C20H34O7/c1-5-13(2)19(24)27-17-12-16(21)20(26-15(17)4)25-14(3)10-8-6-7-9-11-18(22)23/h5,14-17,20-21H,6-12H2,1-4H3,(H,22,23)/b13-5+/t14-,15+,16-,17-,20-/m1/s1	IARVMWOCDIKRTC-GIYJNIOBSA-N	C\\C=C(/C)C(=O)OC1CC(O)C(OC(C)CCCCCCC(O)=O)OC1C	386.47980		chebi:79127	chebi:25384		smid	mbas%2310;	;cas	1355683-69-0;	;reaxys	22233417;	;formula	C20H34O7;	;pmid	22239548
chebi:123482				N-[(2R,3R,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide		InChI=1S/C23H31Cl2N3O4/c24-18-6-4-16(12-19(18)25)14-26-23(31)13-17-5-7-20(21(15-29)32-17)27-22(30)8-11-28-9-2-1-3-10-28/h4-7,12,17,20-21,29H,1-3,8-11,13-15H2,(H,26,31)(H,27,30)/t17-,20-,21+/m1/s1	C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	C23H31Cl2N3O4	FPUISOVZIDCXHC-UIFIKXQLSA-N	484.417				lincs	LSM-34924;	;formula	C23H31Cl2N3O4
chebi:101848				(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		InChI=1S/C29H32F3N3O4S/c1-28(2,3)40(38)35-16-21-15-23(27(37)33-17-29(30,31)32)34-26(25(21)24(35)11-12-36)20-9-5-7-18(13-20)19-8-6-10-22(14-19)39-4/h5-10,13-15,24,36H,11-12,16-17H2,1-4H3,(H,33,37)/t24-,40-/m0/s1	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)OC)C(=O)NCC(F)(F)F	ZACPEVQRHPQJRQ-KHMLVVKISA-N	575.644	C29H32F3N3O4S				lincs	LSM-13210;	;formula	C29H32F3N3O4S
chebi:100757				1-(3,5-dimethyl-4-isoxazolyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		PCJFVZCPKBPEAR-DMPWYTOCSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	InChI=1S/C26H36F3N5O5/c1-15-12-34(10-9-26(27,28)29)16(2)14-38-21-8-7-19(11-20(21)24(35)33(5)13-22(15)37-6)30-25(36)31-23-17(3)32-39-18(23)4/h7-8,11,15-16,22H,9-10,12-14H2,1-6H3,(H2,30,31,36)/t15-,16+,22-/m0/s1	555.591	C26H36F3N5O5		chebi:24995		lincs	LSM-12131;	;formula	C26H36F3N5O5
chebi:96634				N-[[(2R,3S)-8-(4-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(2-pyridinyl)acetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)F)O[C@H]1CN(C)C(=O)CC4=CC=CC=N4)[C@@H](C)CO	C28H31FN4O4	506.570	ZMBSZSRZHSICHB-MHPIHPPYSA-N	InChI=1S/C28H31FN4O4/c1-18-15-33(19(2)17-34)28(36)24-12-21(20-7-9-22(29)10-8-20)14-31-27(24)37-25(18)16-32(3)26(35)13-23-6-4-5-11-30-23/h4-12,14,18-19,25,34H,13,15-17H2,1-3H3/t18-,19-,25-/m0/s1				lincs	LSM-8013;	;formula	C28H31FN4O4
chebi:2999				bayogenin 3-O-cellobioside		Bayogenin 3-O-cellobioside	C42H68O15	GQPGGSOQFNPVJI-XXRVHFCASA-N	InChI=1S/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)29(49)32(24(18-44)55-35)56-34-30(50)28(48)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1	812.98032	3beta-[O-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-2beta,23-dihydroxyolean-12-en-28-oic acid	[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O		chebi:25384		kegg	C08932;	;formula	C42H68O15;	;lipid_maps_instance	LMPR0106150009;	;cas	92622-05-4;	;reaxys	6467731;	;knapsack	C00003506
chebi:29448				trinitrogen(.)		DUAJIKVIRGATIW-UHFFFAOYSA-N	[N]=[N+]=[N-]	42.02022	InChI=1S/N3/c1-3-2	azide radical	N3	trinitrogen(.)	(N3)(.)	trinitrogen(2N--N)(.)		chebi:35108		cas	12596-60-0;	;gmelin	770;	;formula	N3
chebi:72361				phosphatidylethanolamine 44:1-2OH		phosphatidylethanolamine(44:1-2OH)	C49H96NO10P	PE 44:1-2OH	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PE(44:1-2OH)	890.2659		chebi:64612		formula	C49H96NO10P
chebi:124648				1-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-fluorophenyl)urea		619.106	C29H32ClFN4O6S	PVQMHFFEVRVVRW-DRGJWEBESA-N	InChI=1S/C29H32ClFN4O6S/c1-18-15-35(19(2)17-36)28(37)25-14-23(33-29(38)32-22-8-6-21(31)7-9-22)10-13-26(25)41-27(18)16-34(3)42(39,40)24-11-4-20(30)5-12-24/h4-14,18-19,27,36H,15-17H2,1-3H3,(H2,32,33,38)/t18-,19-,27-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO		chebi:35358		lincs	LSM-36090;	;formula	C29H32ClFN4O6S
chebi:7892				Paeonoside		AVIUTYMRHHBXPB-UXXRCYHCSA-N	328.315	Paeonoside	InChI=1S/C15H20O8/c1-7(17)9-4-3-8(21-2)5-10(9)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1	COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	C15H20O8				cas	20309-70-0;	;kegg	C10717;	;knapsack	C00002706;	;formula	C15H20O8
chebi:29375				diprotium oxide		18.01505	H2O	((1)H2)water	InChI=1S/H2O/h1H2/i/hH2	[1H]O[1H]	diprotium oxide	XLYOFNOQVPJJNP-YOGHCVPTSA-N		chebi:15377		cas	7732-18-5;	;formula	H2O
chebi:97462				LSM-8841		InChI=1S/C29H35N3O5/c1-31-19-26-25(35-3)13-12-23(37-26)14-15-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23-,25-,26+/m1/s1	DIIJYNJFSHJSFY-YUEVXQQWSA-N	CN1C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	505.606	C29H35N3O5		chebi:24995		lincs	LSM-8841;	;formula	C29H35N3O5
chebi:123105				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C25H29N3O5	451.516	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=NC=C5	RDOSCOXXMIXCDB-FVSDWULHSA-N	InChI=1S/C25H29N3O5/c29-14-22-24-20(11-18(32-22)12-23(30)27-13-15-6-8-26-9-7-15)19-10-17(4-5-21(19)33-24)28-25(31)16-2-1-3-16/h4-10,16,18,20,22,24,29H,1-3,11-14H2,(H,27,30)(H,28,31)/t18-,20+,22-,24-/m0/s1				lincs	LSM-34548;	;formula	C25H29N3O5
chebi:16229		chebi:1721	chebi:11910		3beta-hydroxy-5beta-pregnan-20-one		AURFZBICLPNKBZ-GRWISUQFSA-N	InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1	(3beta,5beta)-3-hydroxypregnan-20-one	3beta-hydroxy-5beta-pregnan-20-one	318.49346	C21H34O2	3beta-hydroxy-5beta-tetrahydroprogesterone	3beta-Hydroxy-5beta-pregnane-20-one	[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2	epipregnanolone		chebi:50171	chebi:36836		beilstein	3035289;	;kegg	C11825;	;hmdb	HMDB01471;	;formula	C21H34O2;	;lipid_maps_instance	LMST02030185;	;cas	128-21-2;	;pmid	17583491	347637	1265794;	;reaxys	3035289
chebi:104541				2-methoxy-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C	JPYQBBUSLGAIKR-IYOUNJFTSA-N	393.478	C20H31N3O5	InChI=1S/C20H31N3O5/c1-13-9-21-14(2)11-28-17-7-6-15(22-19(24)12-26-4)8-16(17)20(25)23(3)10-18(13)27-5/h6-8,13-14,18,21H,9-12H2,1-5H3,(H,22,24)/t13-,14+,18-/m0/s1		chebi:24995		lincs	LSM-15905;	;formula	C20H31N3O5
chebi:126716				[(3aR,4R,9bR)-1-(1,3-benzodioxol-5-ylmethyl)-8-[2-(4-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		InChI=1S/C28H25FN2O3/c29-21-7-3-18(4-8-21)1-2-19-5-9-24-23(13-19)28-22(25(16-32)30-24)11-12-31(28)15-20-6-10-26-27(14-20)34-17-33-26/h3-10,13-14,22,25,28,30,32H,11-12,15-17H2/t22-,25+,28-/m1/s1	C1CN([C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C#CC4=CC=C(C=C4)F)CO)CC5=CC6=C(C=C5)OCO6	C28H25FN2O3	PDJAAYZWMZIDIM-MDQGVCTMSA-N	456.509				lincs	LSM-38279;	;formula	C28H25FN2O3
chebi:82300				1-Chloro-2-methylpropene		C4H7Cl	InChI=1S/C4H7Cl/c1-4(2)3-5/h3H,1-2H3	CC(C)=CCl	1-Chloro-2-methyl-1-propene	KWISWUFGPUHDRY-UHFFFAOYSA-N	90.55100				cas	513-37-1;	;kegg	C19206;	;formula	C4H7Cl
chebi:31440		chebi:370227	chebi:121741		copper(II) sulfate pentahydrate		JZCCFEFSEZPSOG-UHFFFAOYSA-L	cupric sulfate pentahydrate	copper(2+) sulfate (1:1) pentahydrate	InChI=1S/Cu.H2O4S.5H2O/c;1-5(2,3)4;;;;;/h;(H2,1,2,3,4);5*1H2/q+2;;;;;;/p-2	CuSO4.5H2O	249.68600	Cupric sulfate	copper(II) sulfate, pentahydrate	copper(2+) sulfate--water (1/5)	copper(2+) sulfate pentahydrate	CuO4S.5H2O	[Cu++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O	copper sulphate(5.H2O)	O4S.Cu.5H2O				wikipedia	Copper(II)_sulfate;	;kegg	D03613;	;formula	CuO4S.5H2O	O4S.Cu.5H2O;	;cas	7758-99-8;	;pmid	2002460	12209195	19346702	2913309	20132934	9521458	15824790	12484481	7615984	8878264	15040745	3351847	9776063	15607472	11407502;	;reaxys	16499970
chebi:79724				4,4-Bis(4-hydroxyphenyl)heptane		InChI=1S/C19H24O2/c1-3-13-19(14-4-2,15-5-9-17(20)10-6-15)16-7-11-18(21)12-8-16/h5-12,20-21H,3-4,13-14H2,1-2H3	CCCC(CCC)(c1ccc(O)cc1)c1ccc(O)cc1	C19H24O2	284.39270	MLDIQALUMKMHCC-UHFFFAOYSA-N				kegg	C15211;	;formula	C19H24O2
chebi:93468				N'-(2-pyrrolylidenemethyl)-2-(2,4,6-trichlorophenoxy)acetohydrazide		SZYDKEIZVCSYNB-UHFFFAOYSA-N	InChI=1S/C13H10Cl3N3O2/c14-8-4-10(15)13(11(16)5-8)21-7-12(20)19-18-6-9-2-1-3-17-9/h1-6,18H,7H2,(H,19,20)	C1=CC(=CNNC(=O)COC2=C(C=C(C=C2Cl)Cl)Cl)N=C1	C13H10Cl3N3O2	346.597		chebi:35618		lincs	LSM-3882;	;formula	C13H10Cl3N3O2
chebi:131341				4,5-diphenyl-1,2,3-triazole		UAPNUNDZDVNTDQ-UHFFFAOYSA-N	C14H11N3	4,5-diphenyl-2H-1,2,3-triazole	N=1NN=C(C1C2=CC=CC=C2)C3=CC=CC=C3	221.258	4,5-diphenyltriazole	InChI=1S/C14H11N3/c1-3-7-11(8-4-1)13-14(16-17-15-13)12-9-5-2-6-10-12/h1-10H,(H,15,16,17)		chebi:38597		reaxys	611828;	;formula	C14H11N3
chebi:132620				6alpha-hydroxycholestanol		(3beta,5alpha,6alpha)-cholestane-3,6-diol	[C@]12([C@]([C@]3([C@](CC1)([C@@]4([C@](C[C@H](CC4)O)([C@H](C3)O)[H])C)[H])[H])(CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])[H])C	InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25+,26-,27-/m1/s1	404.670	PMWTYEQRXYIMND-XNZKQLDXSA-N	C27H48O2	6alpha-hydroxycholestanol	(5alpha)-cholestane-3beta,6alpha-diol	cholestan-3beta,6alpha-diol		chebi:36836		reaxys	3211240;	;formula	C27H48O2;	;lipid_maps_instance	LMST01010135
chebi:95055				LSM-6299		InChI=1S/C25H27N7O2/c1-30(2)14-8-13-22(33)27-17-9-7-10-18(15-17)28-25-26-16-21-23(29-25)31(3)20-12-6-5-11-19(20)24(34)32(21)4/h5-13,15-16H,14H2,1-4H3,(H,27,33)(H,26,28,29)	XGICKGXGLUYWDW-UHFFFAOYSA-N	CN1C2=CC=CC=C2C(=O)N(C3=CN=C(N=C31)NC4=CC(=CC=C4)NC(=O)C=CCN(C)C)C	457.529	C25H27N7O2				lincs	LSM-6299;	;formula	C25H27N7O2
chebi:109241				2-(8-methoxy-2-methyl-4-oxo-1-quinolinyl)-N-(2-methoxyphenyl)acetamide		InChI=1S/C20H20N2O4/c1-13-11-16(23)14-7-6-10-18(26-3)20(14)22(13)12-19(24)21-15-8-4-5-9-17(15)25-2/h4-11H,12H2,1-3H3,(H,21,24)	CC1=CC(=O)C2=C(N1CC(=O)NC3=CC=CC=C3OC)C(=CC=C2)OC	352.385	C20H20N2O4	ABMYNZIMQPLIFB-UHFFFAOYSA-N				lincs	LSM-20638;	;formula	C20H20N2O4
chebi:81978				Tri-allate		InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3	304.66400	CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl	MWBPRDONLNQCFV-UHFFFAOYSA-N	Triallate	C10H16Cl3NOS		chebi:32876		cas	2303-17-5;	;lincs	LSM-25662;	;kegg	C18813;	;formula	C10H16Cl3NOS
chebi:111523				validone 7-phosphate(2-)		TWEGOAYSXFKLRS-UMWONPOSSA-L	InChI=1S/C7H13O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h3,5-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t3-,5-,6+,7+/m1/s1	[(1R,2R,3S,4R)-2,3,4-trihydroxy-5-oxocyclohexyl]methyl phosphate	[C@H]1([C@H](CC([C@@H]([C@H]1O)O)=O)COP([O-])(=O)[O-])O	validone 7-phosphate	C7H11O8P	254.132				metacyc	CPD-9668;	;formula	C7H11O8P;	;pmid	17335096
chebi:7609				nomilin		CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c3ccoc3)[C@@]12C	Nomilin	InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1	C28H34O9	514.565	KPDOJFFZKAUIOE-WNGDLQANSA-N				cas	1063-77-0;	;kegg	C08773;	;knapsack	C00003722;	;formula	C28H34O9
chebi:102109				LSM-13469		C17H25N3O3	319.399	InChI=1S/C17H25N3O3/c1-4-8-19-13-9-20-12(6-5-7-14(20)22)16(19)15(11(13)10-21)17(23)18(2)3/h5-7,11,13,15-16,21H,4,8-10H2,1-3H3/t11-,13-,15+,16+/m1/s1	OCXQXADZMXZZGR-OYNZBZHQSA-N	CCCN1[C@@H]2CN3C(=O)C=CC=C3[C@H]1[C@H]([C@@H]2CO)C(=O)N(C)C		chebi:46770		lincs	LSM-13469;	;formula	C17H25N3O3
chebi:27513		chebi:8375	chebi:26225	chebi:14875		precorrin-6X		C[C@@]12CC3=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C4\\N[C@@](C)(C5=C(CC(O)=O)[C@@](C)(CCC(O)=O)C(CC(=N1)C(CCC(O)=O)=C2CC(O)=O)=N5)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)=N3	Precorrin 6X	C44H54N4O16	InChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1	894.91680	SOHWQLUTRKYCGZ-YTMGQXKNSA-N	Precorrin 6A	3,3',3'',3'''-[(1R,2S,3S,7S,11S,17R)-2,7,12,18-tetrakis(carboxymethyl)-1,2,7,11,17-pentamethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid		chebi:26228		beilstein	4901842;	;kegg	C06320;	;formula	C44H54N4O16
chebi:113642				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-4-isoxazolesulfonamide		576.750	FITMUQCJUCLPTO-JVAFGIKQSA-N	InChI=1S/C29H44N4O6S/c1-19-15-33(20(2)18-34)28(35)14-24-13-25(31-40(36,37)29-21(3)30-39-22(29)4)11-12-26(24)38-27(19)17-32(5)16-23-9-7-6-8-10-23/h11-13,19-20,23,27,31,34H,6-10,14-18H2,1-5H3/t19-,20+,27+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	C29H44N4O6S		chebi:35358		lincs	LSM-25074;	;formula	C29H44N4O6S
chebi:78937				hexatriacontahexaenoic acid		hexatriacontahexaenoic acids		chebi:26208	chebi:59202	chebi:27283		formula	
chebi:90213				beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc		4564.160	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	C174H288N12O126	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc	Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6(Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-6(Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	InChI=1S/C174H288N12O126/c1-38(211)175-75-100(236)127(62(25-199)265-150(75)263)290-151-76(176-39(2)212)101(237)138(65(28-202)278-151)301-172-126(262)147(310-174-149(115(251)90(226)53(16-190)277-174)312-161-86(186-49(12)222)111(247)137(73(36-210)288-161)300-171-125(261)146(98(234)61(24-198)275-171)309-159-84(184-47(10)220)109(245)135(71(34-208)286-159)298-169-123(259)144(96(232)59(22-196)273-169)307-157-82(182-45(8)218)107(243)133(69(32-206)284-157)296-167-121(257)142(94(230)57(20-194)271-167)305-155-80(180-43(6)216)105(241)131(67(30-204)282-155)294-165-119(255)140(92(228)55(18-192)269-165)303-153-78(178-41(4)214)103(239)129(64(27-201)280-153)292-163-117(253)113(249)88(224)51(14-188)267-163)99(235)74(289-172)37-264-173-148(114(250)89(225)52(15-189)276-173)311-160-85(185-48(11)221)110(246)136(72(35-209)287-160)299-170-124(260)145(97(233)60(23-197)274-170)308-158-83(183-46(9)219)108(244)134(70(33-207)285-158)297-168-122(258)143(95(231)58(21-195)272-168)306-156-81(181-44(7)217)106(242)132(68(31-205)283-156)295-166-120(256)141(93(229)56(19-193)270-166)304-154-79(179-42(5)215)104(240)130(66(29-203)281-154)293-164-118(254)139(91(227)54(17-191)268-164)302-152-77(177-40(3)213)102(238)128(63(26-200)279-152)291-162-116(252)112(248)87(223)50(13-187)266-162/h50-174,187-210,223-263H,13-37H2,1-12H3,(H,175,211)(H,176,212)(H,177,213)(H,178,214)(H,179,215)(H,180,216)(H,181,217)(H,182,218)(H,183,219)(H,184,220)(H,185,221)(H,186,222)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87+,88+,89-,90-,91+,92+,93+,94+,95+,96+,97+,98+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112+,113+,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126+,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150-,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174-/m1/s1	DGPAQVNJFJIPAO-JLGWMHIMSA-N	[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O[C@H]%12[C@@H]([C@H]([C@H]([C@H](O%12)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]%13[C@H]([C@H]([C@@H]([C@H](O%13)CO)O)O)O[C@H]%14[C@@H]([C@H]([C@@H]([C@H](O%14)CO)O[C@H]%15[C@@H]([C@H]([C@H]([C@H](O%15)CO)O)O[C@H]%16[C@@H]([C@H]([C@@H]([C@H](O%16)CO)O[C@H]%17[C@@H]([C@H]([C@H]([C@H](O%17)CO)O)O[C@H]%18[C@@H]([C@H]([C@@H]([C@H](O%18)CO)O[C@H]%19[C@@H]([C@H]([C@H]([C@H](O%19)CO)O)O[C@H]%20[C@@H]([C@H]([C@@H]([C@H](O%20)CO)O[C@H]%21[C@@H]([C@H]([C@H]([C@H](O%21)CO)O)O[C@H]%22[C@@H]([C@H]([C@@H]([C@H](O%22)CO)O[C@H]%23[C@@H]([C@H]([C@H]([C@H](O%23)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%24[C@@H]([C@H]([C@@H](O[C@@H]%24CO)O[C@H]%25[C@@H]([C@H]([C@@H](O[C@@H]%25CO)O)NC(C)=O)O)NC(C)=O)O	Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta				pmid	25568069;	;formula	C174H288N12O126
chebi:105454				4-methoxy-N-[[(phenylmethyl)amino]-sulfanylidenemethyl]benzamide		C16H16N2O2S	SWDLKHIZOBMHOX-UHFFFAOYSA-N	InChI=1S/C16H16N2O2S/c1-20-14-9-7-13(8-10-14)15(19)18-16(21)17-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,17,18,19,21)	COC1=CC=C(C=C1)C(=O)NC(=S)NCC2=CC=CC=C2	300.377		chebi:22723		lincs	LSM-16817;	;formula	C16H16N2O2S
chebi:85972				ivabradine(1+)		C27H37N2O5	COc1cc2C[C@H](C[NH+](C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)c2cc1OC	469.59250	ivabradine cation	InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/p+1/t21-/m1/s1	ACRHBAYQBXXRTO-OAQYLSRUSA-O	N-{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}-3-(7,8-dimethoxy-2-oxo-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-N-methylpropan-1-aminium				formula	C27H37N2O5
chebi:61273				ciguatoxin IJKLM cyclic acetal		BCRACEMMSIEVIP-HDJBMSHGSA-N	[H][C@]12COC(CC(O)=O)O[C@]1([H])C[C@H](C)C[C@]1([H])O[C@]3([H])[C@@H](C)[C@H](O)[C@]4(O)O[C@]5(CCCO5)[C@@H](C)[C@H](C)[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2	C28H44O11	InChI=1S/C28H44O11/c1-13-8-17-19(35-21-12-33-23(11-22(29)30)36-18(21)9-13)10-20-24(37-17)15(3)25(31)28(32)26(38-20)14(2)16(4)27(39-28)6-5-7-34-27/h13-21,23-26,31-32H,5-12H2,1-4H3,(H,29,30)/t13-,14+,15-,16+,17+,18-,19-,20+,21+,23?,24-,25+,26-,27-,28+/m1/s1	[(4aR,6R,7aS,8aR,9S,10S,10aS,12R,13S,14S,14aR,15aS,16aR,17aS)-10,10a-dihydroxy-6,9,13,14-tetramethyloctadecahydro-1H,3'H-spiro[1,3-dioxino[5,4-b]pyrano[2'',3'':6',7']oxepino[2',3':5,6]pyrano[2,3-g]oxocine-12,2'-furan]-3-yl]acetic acid	556.64240		chebi:36468		pmid	19523973;	;formula	C28H44O11
chebi:40345				9-deazahypoxanthine		9-DEAZAHYPOXANTHINE	3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one	C6H5N3O	UWMXUDUWVFWJPX-UHFFFAOYSA-N	InChI=1S/C6H5N3O/c10-6-5-4(1-2-7-5)8-3-9-6/h1-3,7H,(H,8,9,10)	135.12352	[H]c1nc2c([H])c([H])n([H])c2c(=O)n1[H]				pdbechem	9HX;	;formula	C6H5N3O
chebi:71359				beta-D-GlcpNAc-(1->3)-D-Manp		IXWNIYCPCRHGAE-DLDFRZNISA-N	C14H25NO11	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)C(O)O[C@H](CO)[C@H]1O	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-D-mannopyranose	beta-D-GlcNAc-(1->3)-D-Man	383.34840	3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-D-mannopyranose	InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10-,11+,12+,13?,14+/m1/s1	GlcNAcbeta1-3Man	N-acetyl-beta-D-glucosaminyl-(1->3)-D-mannose				pmid	19443021;	;formula	C14H25NO11
chebi:119928				2-[[2-(4-ethoxy-3-methoxyphenyl)-4-thiazolyl]methylthio]-5-methyl-1,3,4-thiadiazole		FQQDZAYAVCRXJU-UHFFFAOYSA-N	InChI=1S/C16H17N3O2S3/c1-4-21-13-6-5-11(7-14(13)20-3)15-17-12(8-22-15)9-23-16-19-18-10(2)24-16/h5-8H,4,9H2,1-3H3	CCOC1=C(C=C(C=C1)C2=NC(=CS2)CSC3=NN=C(S3)C)OC	379.524	C16H17N3O2S3		chebi:51683		lincs	LSM-31371;	;formula	C16H17N3O2S3
chebi:78116				fatty acid anion 6:0		115.15034	fatty acid 6:0	[O-]C([*])=O	C6H11O2		chebi:59558	chebi:58953		formula	C6H11O2
chebi:82068				Phosdiphen		HEMINMLPKZELPP-UHFFFAOYSA-N	InChI=1S/C14H11Cl4O4P/c1-2-20-23(19,21-13-5-3-9(15)7-11(13)17)22-14-6-4-10(16)8-12(14)18/h3-8H,2H2,1H3	416.02100	CCOP(=O)(Oc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl	C14H11Cl4O4P		chebi:23697		cas	36519-00-3;	;kegg	C18926;	;formula	C14H11Cl4O4P
chebi:65520				brasixanthone C		410.41660	CC(=C)C(Cc1c2OC(C)(C)C=Cc2c(O)c2c1oc1ccc(O)cc1c2=O)OO	C23H22O7	InChI=1S/C23H22O7/c1-11(2)17(30-27)10-15-21-13(7-8-23(3,4)29-21)19(25)18-20(26)14-9-12(24)5-6-16(14)28-22(15)18/h5-9,17,24-25,27H,1,10H2,2-4H3	12-(2-hydroperoxy-3-methylbut-3-en-1-yl)-5,8-dihydroxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-one	JSZZQWZCXGLNKJ-UHFFFAOYSA-N		chebi:35924	chebi:71238		chemspider	8177171;	;reaxys	9093892;	;formula	C23H22O7;	;pmid	11908963
chebi:118187				N-[(2S,3R,6R)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide		CN(C)C(=O)C[C@H]1CC[C@H]([C@H](O1)CO)NC(=O)C2=CC=C(C=C2)F	338.375	InChI=1S/C17H23FN2O4/c1-20(2)16(22)9-13-7-8-14(15(10-21)24-13)19-17(23)11-3-5-12(18)6-4-11/h3-6,13-15,21H,7-10H2,1-2H3,(H,19,23)/t13-,14-,15-/m1/s1	OYAPENMSDPHQGH-RBSFLKMASA-N	C17H23FN2O4				lincs	LSM-29636;	;formula	C17H23FN2O4
chebi:52732				phallacidin		[H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@]([H])([C@@H](O)C(O)=O)C(=O)N2	KUBDTFZQCYLLGC-VZORSVKHSA-N	cyclic(L-alanyl-2-mercapto-L-tryptophyl-4,5-dihydroxy-L-leucyl-L-valyl-erythro-3-hydroxy-D-alpha-aspartyl-L-cysteinyl-cis-4-hydroxy-L-prolyl) cyclic (2-6)-sulfide	(2R)-[(2S,3aS,6S,9S,18R,23R,26S,29S)-29-[(2R)-2,3-dihydroxy-2-methylpropyl]-2-hydroxy-26-isopropyl-6-methyl-4,7,19,22,25,28,31-heptaoxo-1,2,3,3a,4,5,6,7,8,9,10,15,18,19-tetradecahydro-17H-18,9-(epiminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':5,6][1,5,8,11]thiatriazacyclopentadecino[15,14-b]indol-23-yl](hydroxy)acetic acid	InChI=1S/C37H50N8O13S/c1-15(2)25-32(53)44-26(27(48)36(56)57)33(54)41-23-13-59-34-19(18-7-5-6-8-20(18)42-34)10-21(29(50)40-22(30(51)43-25)11-37(4,58)14-46)39-28(49)16(3)38-31(52)24-9-17(47)12-45(24)35(23)55/h5-8,15-17,21-27,42,46-48,58H,9-14H2,1-4H3,(H,38,52)(H,39,49)(H,40,50)(H,41,54)(H,43,51)(H,44,53)(H,56,57)/t16-,17-,21-,22-,23-,24-,25-,26+,27+,37+/m0/s1	C37H50N8O13S	846.90400		chebi:24613		beilstein	3646204	8607640	604129;	;cas	26645-35-2;	;formula	C37H50N8O13S
chebi:33783				beryllium(0)		9.01218	[Be]	Be	InChI=1S/Be	beryllium metallic	Ben	beryllium metal	beryllium	Be(0)	ATBAMAFKBVZNFJ-UHFFFAOYSA-N				cas	7440-41-7;	;formula	Be
chebi:98610				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-methoxybenzenesulfonamide		InChI=1S/C26H32N2O7S/c1-33-18-6-5-7-20(13-18)36(31,32)27-17-8-9-23-21(12-17)22-14-19(34-24(16-29)26(22)35-23)15-25(30)28-10-3-2-4-11-28/h5-9,12-13,19,22,24,26-27,29H,2-4,10-11,14-16H2,1H3/t19-,22+,24+,26-/m0/s1	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)N5CCCCC5	RXCSFWYPJHKPEM-JFXHBBLLSA-N	516.609	C26H32N2O7S		chebi:35358		lincs	LSM-9989;	;formula	C26H32N2O7S
chebi:121761				N-[(4-methylphenyl)methyl]-2-(2-pyridinyl)-4-(trifluoromethyl)-5-pyrimidinecarboxamide		C19H15F3N4O	RHVTWQDPVGVTME-UHFFFAOYSA-N	372.345	InChI=1S/C19H15F3N4O/c1-12-5-7-13(8-6-12)10-25-18(27)14-11-24-17(15-4-2-3-9-23-15)26-16(14)19(20,21)22/h2-9,11H,10H2,1H3,(H,25,27)	CC1=CC=C(C=C1)CNC(=O)C2=CN=C(N=C2C(F)(F)F)C3=CC=CC=N3				lincs	LSM-33204;	;formula	C19H15F3N4O
chebi:91748				(1S,4aS)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxaldehyde		C20H28O2	CC(C)C1=C(C=CC2=C1CCC3[C@@]2(CCC[C@]3(C)C=O)C)O	InChI=1S/C20H28O2/c1-13(2)18-14-6-9-17-19(3,12-21)10-5-11-20(17,4)15(14)7-8-16(18)22/h7-8,12-13,17,22H,5-6,9-11H2,1-4H3/t17?,19-,20-/m1/s1	300.436	QMRLEXVAVRHWSE-IPNZSQQUSA-N				lincs	LSM-1625;	;formula	C20H28O2
chebi:108329				2-[4-(4-bromophenyl)sulfonyl-1-piperazinyl]-N-[(4-chloro-3-nitrophenyl)methylideneamino]acetamide		C1CN(CCN1CC(=O)NN=CC2=CC(=C(C=C2)Cl)[N+](=O)[O-])S(=O)(=O)C3=CC=C(C=C3)Br	QLQGIDGIEDSHMF-UHFFFAOYSA-N	544.808	C19H19BrClN5O5S	InChI=1S/C19H19BrClN5O5S/c20-15-2-4-16(5-3-15)32(30,31)25-9-7-24(8-10-25)13-19(27)23-22-12-14-1-6-17(21)18(11-14)26(28)29/h1-6,11-12H,7-10,13H2,(H,23,27)				lincs	LSM-19705;	;formula	C19H19BrClN5O5S
chebi:6508				Lobelanine		IDEMKXUAULKYJV-BGYRXZFFSA-N	CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1	InChI=1S/C22H25NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3/t19-,20+	Lobelanine	335.440	C22H25NO2		chebi:22187		cas	579-21-5;	;kegg	C10157;	;knapsack	C00002052;	;formula	C22H25NO2
chebi:114520				1-(2-nitrophenyl)-N-[4-(2-pyridinyl)-1-piperazinyl]methanimine		C16H17N5O2	311.339	C1CN(CCN1C2=CC=CC=N2)N=CC3=CC=CC=C3[N+](=O)[O-]	InChI=1S/C16H17N5O2/c22-21(23)15-6-2-1-5-14(15)13-18-20-11-9-19(10-12-20)16-7-3-4-8-17-16/h1-8,13H,9-12H2	PURCLPLAJBDPSN-UHFFFAOYSA-N				lincs	LSM-25981;	;formula	C16H17N5O2
chebi:4512				Dictamnine		InChI=1S/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3	C12H9NO2	Dictamnine	WIONIXOBNMDJFJ-UHFFFAOYSA-N	COc1c2ccoc2nc2ccccc12	199.206				cas	484-29-7;	;lincs	LSM-2642;	;kegg	C10660;	;knapsack	C00002151;	;formula	C12H9NO2
chebi:102925				2-[(3S,6aR,8R,10aR)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone		C23H34FN3O4	435.533	CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3CC4=CC(=CC=C4)F)O	UZQWVSGPDQQYNK-CBPXPLCBSA-N	InChI=1S/C23H34FN3O4/c1-25-7-9-26(10-8-25)23(29)12-20-5-6-21-22(31-20)16-30-15-19(28)14-27(21)13-17-3-2-4-18(24)11-17/h2-4,11,19-22,28H,5-10,12-16H2,1H3/t19-,20+,21+,22-/m0/s1				lincs	LSM-14271;	;formula	C23H34FN3O4
chebi:108020				5-[3-(3-chlorophenyl)-1-oxoprop-2-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid methyl ester		SSVIORHZXIQVDF-UHFFFAOYSA-N	InChI=1S/C17H16ClNO3/c1-10-15(17(21)22-3)11(2)19-16(10)14(20)8-7-12-5-4-6-13(18)9-12/h4-9,19H,1-3H3	C17H16ClNO3	317.767	CC1=C(NC(=C1C(=O)OC)C)C(=O)C=CC2=CC(=CC=C2)Cl				lincs	LSM-19397;	;formula	C17H16ClNO3
chebi:133657		chebi:88953		1-[(7Z,10Z,13Z,16Z)-docosatetraenoyl]-sn-glycero-3-phosphocholine		1-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycero-3-phosphocholine	LPC(22:4(7Z,10Z,13Z,16Z)/0:0)	LysoPC(22:4n6/0:0)	C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](O)COC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O	LPC(22:4/0:0)	LyPC(22:4w6/0:0)	1-adrenoyl-GPC (22:4)	ZOJBSSVHFSBHMP-JJJSWPRASA-N	LPC(22:4)	1-adrenoyl-sn-glycero-3-phosphocholine	Lysophosphatidylcholine(22:4)	LysoPC(22:4w6/0:0)	C30H54NO7P	(2R)-3-{[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy}-2-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate	1-adrenoyl-GPC	PC(22:4(7Z,10Z,13Z,16Z)/0:0)	LPC(22:4w6/0:0)	GPC(22:4)	571.727	LysoPC(22:4/0:0)	LPC(22:4n6/0:0)	InChI=1S/C30H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h9-10,12-13,15-16,18-19,29,32H,5-8,11,14,17,20-28H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t29-/m1/s1	LyPC(22:4)	Lysophosphatidylcholine(22:4n6/0:0)	Lysophosphatidylcholine(22:4/0:0)	Lysophosphatidylcholine(22:4w6/0:0)	LyPC(22:4n6/0:0)	LyPC(22:4/0:0)	LysoPC(22:4)	1-Adrenoyl-glycero-3-phosphocholine	GPC(22:4/0:0)		chebi:131984		hmdb	HMDB10401;	;pmid	18953024;	;formula	571.727	C30H54NO7P;	;lipid_maps_instance	LMGP01050124
chebi:129059				LSM-40611		InChI=1S/C23H31N3O5/c1-15-13-26(3)23(28)18-11-16(12-24)5-7-19(18)30-14-21-20(29-4)8-6-17(31-21)9-10-25(2)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17+,20+,21-/m1/s1	C23H31N3O5	429.510	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C	WOVPJXMLSNBLNW-YDPGBSGYSA-N		chebi:24995		lincs	LSM-40611;	;formula	C23H31N3O5
chebi:128930				[(8R,9R,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C29H35FN2O2/c30-26-6-2-1-5-24(26)10-7-22-8-11-25(12-9-22)29-27-20-31(19-23-13-17-34-18-14-23)15-3-4-16-32(27)28(29)21-33/h1-2,5-6,8-9,11-12,23,27-29,33H,3-4,13-21H2/t27-,28-,29+/m0/s1	C1CCN2[C@@H](CN(C1)CC3CCOCC3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F	C29H35FN2O2	462.600	CUZIWLSYIOFIPC-YTCPBCGMSA-N				lincs	LSM-40482;	;formula	C29H35FN2O2
chebi:3997				cyclobenzaprine hydrochloride		311.84800	InChI=1S/C20H21N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-14H,7,15H2,1-2H3;1H	3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine hydrochloride	3-(5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine hydrochloride	VXEAYBOGHINOKW-UHFFFAOYSA-N	Cl.CN(C)CCC=C1c2ccccc2C=Cc2ccccc12	C20H22ClN	cyclobenzaprine HCl	N,N-dimethyl-5H-dibenzo(a,d)cycloheptene-Delta(5,gamma)-propylamine hydrochloride				beilstein	6247987;	;kegg	D00772;	;formula	C20H22ClN;	;drugbank	DB00924;	;cas	6202-23-9;	;patent	FR2100873
chebi:116701				4-[methyl-(4-thiophen-2-yl-2-thiazolyl)amino]phenol		288.391	C14H12N2OS2	NCAMZKLUFXWNFH-UHFFFAOYSA-N	InChI=1S/C14H12N2OS2/c1-16(10-4-6-11(17)7-5-10)14-15-12(9-19-14)13-3-2-8-18-13/h2-9,17H,1H3	CN(C1=CC=C(C=C1)O)C2=NC(=CS2)C3=CC=CS3				lincs	LSM-28154;	;formula	C14H12N2OS2
chebi:88250				6-deoxy-6-sulfoglucono-1,5-lactone		InChI=1S/C6H10O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H,11,12,13)/t2-,3-,4+,5-/m1/s1	C6H10O8S	[C@H]1(O)C(=O)O[C@H](CS(O)(=O)=O)[C@H]([C@@H]1O)O	242.205	YOMAOVCVRGQULE-SQOUGZDYSA-N	[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methanesulfonic acid		chebi:38029	chebi:74105		metacyc	CPD-18481;	;formula	C6H10O8S;	;pmid	26195800
chebi:132049				N-tetracosanoyltaurine(1-)		InChI=1S/C26H53NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h2-25H2,1H3,(H,27,28)(H,29,30,31)/p-1	N-lignoceroyl-taurine(1-)	2-(tetracosanoylamino)ethane-1-sulfonate	DDCFSFYOVZMRHL-UHFFFAOYSA-M	N-tetracosanoyl-taurine	474.762	C26H52NO4S	N-lignoceroyltaurine(1-)	C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCCCCCC		chebi:132040		pmid	17116739;	;formula	C26H52NO4S
chebi:36559		chebi:11800	chebi:20061	chebi:11826		3-hydroxyanthranilate		2-amino-3-hydroxybenzoate	InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)/p-1	Nc1c(O)cccc1C([O-])=O	C7H6NO3	3-hydroxyanthranilate	WJXSWCUQABXPFS-UHFFFAOYSA-M	152.12748		chebi:63473	chebi:22494	chebi:24675		kegg	C00632;	;metacyc	3-HYDROXY-ANTHRANILATE;	;formula	C7H6NO3
chebi:32165				Sulfatolamide		C7H10N2O2S.C7H9N3O2S2	Sulfatolamide				cas	1161-88-2;	;kegg	D01127;	;formula	C7H10N2O2S.C7H9N3O2S2
chebi:128855				(2S,3S)-8-(1-cyclohexenyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		481.603	AVFCLOVKAROERI-OUDXUNEISA-N	C28H36FN3O3	InChI=1S/C28H36FN3O3/c1-19-15-32(20(2)18-33)28(34)25-13-23(22-9-5-4-6-10-22)14-30-27(25)35-26(19)17-31(3)16-21-8-7-11-24(29)12-21/h7-9,11-14,19-20,26,33H,4-6,10,15-18H2,1-3H3/t19-,20+,26+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC(=CC=C4)F)[C@H](C)CO				lincs	LSM-40407;	;formula	C28H36FN3O3
chebi:132988				bradykinin(2+)		C50H75N15O11	C(=[NH2+])(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C(N[C@H](C([O-])=O)CCCNC(=[NH2+])N)=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)CCC2)=O)CCC1)[NH3+])N	1-[(2S)-2-azaniumyl-5-{[azaniumyl(imino)methyl]amino}pentanoyl]-L-prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-N-[(1S)-4-{[azaniumyl(imino)methyl]amino}-1-carboxylatobutyl]-L-phenylalaninamide	QXZGBUJJYSLZLT-FDISYFBBSA-P	1062.226	InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/p+2/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1	1-[(2S)-2-azaniumyl-5-carbamimidamidopentanoyl]-L-prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-N-[(1S)-4-carbamimidamido-1-carboxylatobutyl]-L-phenylalaninamide		chebi:60466		formula	C50H75N15O11
chebi:62185				beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc		MHEGQAVYSQUJHZ-HOUZANAJSA-N	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-[beta-D-galactosyl-(1->3)]-	C28H48N2O21	Galbeta1-4GlcNAcbeta1-6(Galbeta1-3)GalNAcalpha	beta-D-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-galactopyranose	Galb1-4GlcNAcb1-6(Galb1-3)GalNAca	beta-D-galactosyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-alpha-D-galactosamine	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O	748.68150	beta-D-Gal-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-GalNAc	InChI=1S/C28H48N2O21/c1-7(34)29-13-18(39)23(50-27-21(42)19(40)15(36)9(3-31)47-27)11(5-33)49-26(13)45-6-12-17(38)24(14(25(44)46-12)30-8(2)35)51-28-22(43)20(41)16(37)10(4-32)48-28/h9-28,31-33,36-44H,3-6H2,1-2H3,(H,29,34)(H,30,35)/t9-,10-,11-,12-,13-,14-,15+,16+,17+,18-,19+,20+,21-,22-,23-,24-,25+,26-,27+,28+/m1/s1		chebi:68586		pmid	19443021	21402433	25568069;	;formula	C28H48N2O21
chebi:89447				PC(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z))		1-a-Linolenoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphocholine	Lecithin	PC(18:3n3/20:3n6)	PC(38:6)	PC aa C38:6	(2-{[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,24-25,27,44H,6-8,10,12-13,18-19,23,26,28-43H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,24-21-,27-25-/t44-/m1/s1	GPCho(18:3w3/20:3w6)	GPCho(18:3/20:3)	806.105	Phosphatidylcholine(18:3w3/20:3w6)	GPCho(18:3n3/20:3n6)	C46H80NO8P	Phosphatidylcholine(18:3/20:3)	WZLXKZRHVGVNTE-NYMMKBANSA-N	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(18:3/20:3)	Phosphatidylcholine(38:6)	PC(18:3w3/20:3w6)	1-alpha-Linolenoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphocholine	GPCho(38:6)	Phosphatidylcholine(18:3n3/20:3n6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08212;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H80NO8P;	;pmid	24023812
chebi:79543				17beta-Methylestra-1,3,5(10)-trien-3-ol		C[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C	InChI=1S/C19H26O/c1-12-3-8-18-17-6-4-13-11-14(20)5-7-15(13)16(17)9-10-19(12,18)2/h5,7,11-12,16-18,20H,3-4,6,8-10H2,1-2H3/t12-,16+,17+,18-,19+/m0/s1	C19H26O	270.40910	SVEOBRKOIXNDIJ-DQDQBAQVSA-N				kegg	C15020;	;formula	C19H26O
chebi:112975				2-(4-phenyl-1-piperazinyl)quinoxaline		290.363	InChI=1S/C18H18N4/c1-2-6-15(7-3-1)21-10-12-22(13-11-21)18-14-19-16-8-4-5-9-17(16)20-18/h1-9,14H,10-13H2	C1CN(CCN1C2=CC=CC=C2)C3=NC4=CC=CC=C4N=C3	C18H18N4	QGSFDXOMOOGDSK-UHFFFAOYSA-N				lincs	LSM-24385;	;formula	C18H18N4
chebi:125620				2-methoxy-10H-phenothiazine		C13H11NOS	InChI=1S/C13H11NOS/c1-15-9-6-7-13-11(8-9)14-10-4-2-3-5-12(10)16-13/h2-8,14H,1H3	DLYKFPHPBCTAKD-UHFFFAOYSA-N	229.299	COC1=CC2=C(C=C1)SC3=CC=CC=C3N2				lincs	LSM-37174;	;formula	C13H11NOS
chebi:112284				5-amino-3-(4-methoxyphenyl)-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid ethyl ester		C16H15N3O4S	CCOC(=O)C1=NN(C(=O)C2=C(SC=C21)N)C3=CC=C(C=C3)OC	InChI=1S/C16H15N3O4S/c1-3-23-16(21)13-11-8-24-14(17)12(11)15(20)19(18-13)9-4-6-10(22-2)7-5-9/h4-8H,3,17H2,1-2H3	ZHOXCPCRQLGLIL-UHFFFAOYSA-N	345.375		chebi:51683		lincs	LSM-23696;	;formula	C16H15N3O4S
chebi:86055				ethyl hexanoate		Ethyl n-hexanoat	CCCCCC(=O)OCC	n-Caproic acid ethyl ester	144.21140	ethyl hexanoate	SHZIWNPUGXLXDT-UHFFFAOYSA-N	InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3	hexanoic acid ethyl ester	ethyl caproate	Ethyl hexoate	Ethyl ester of hexanoic acid	C8H16O2	Caproic acid ethyl ester		chebi:78206	chebi:87656		cas	123-66-0;	;hmdb	HMDB40209;	;reaxys	1701293;	;formula	C8H16O2
chebi:93616				1-[5-ethyl-2-hydroxy-4-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone		CCC1=C(C=C(C(=C1)C(=O)C)O)OCCCCCC(C)(C)C2=NNN=N2	360.451	C19H28N4O3	WCGXJPFHTHQNJL-UHFFFAOYSA-N	InChI=1S/C19H28N4O3/c1-5-14-11-15(13(2)24)16(25)12-17(14)26-10-8-6-7-9-19(3,4)18-20-22-23-21-18/h11-12,25H,5-10H2,1-4H3,(H,20,21,22,23)		chebi:76224		lincs	LSM-4075;	;formula	C19H28N4O3
chebi:5528				Gracillin		C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1	Gracillin	YQEMAEKYNNOCBY-IEMDQPGHSA-N	InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1	C45H72O17	885.045				cas	19083-00-2;	;kegg	C08901;	;knapsack	C00003579;	;formula	C45H72O17
chebi:30120				chlorine(1+)		Cl(+)	chlorine(I) cation	chlorine(1+) ion	35.45270	Cl	KVPIFZRDXDYGBA-UHFFFAOYSA-N	Chlorine cation	[Cl+]	chlorine(1+)	InChI=1S/Cl/q+1		chebi:33432		cas	24203-47-2;	;gmelin	15185;	;formula	Cl
chebi:17509		chebi:1966	chebi:12055	chebi:12064	chebi:44181	chebi:14605	chebi:12771	chebi:20491	chebi:1986	chebi:20494		5'-S-methyl-5'-thioadenosine		S-Methyl-5'-thioadenosine	5'-deoxy-5'-(methylsulfanyl)adenosine	5'-Deoxy-5'-(methylthio)adenosine	297.33470	5-Methylthioadenosine	9-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-9H-purin-6-amine	MTA	C11H15N5O3S	5'-Methylthioadenosine	Thiomethyladenosine	S-methyl-5'-thioadenosine	CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	Methylthioadenosine	InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1	WUUGFSXJNOTRMR-IOSLPCCCSA-N		chebi:26953		pmid	22735334;	;beilstein	42420;	;kegg	C00170;	;hmdb	HMDB01173;	;formula	C11H15N5O3S;	;cas	2457-80-9;	;drugbank	DB02282;	;reaxys	42420;	;metacyc	5-METHYLTHIOADENOSINE
chebi:88097				7alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid		(5beta,7alpha)-7-hydroxy-3-oxocholan-24-oic acid	390.557	7alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid	InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,17-,18+,19+,20-,22+,23+,24-/m1/s1	3-dehydrochenodeoxycholic acid	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(CC(C1)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C	3-oxochenodeoxycholic acid	dehydrochenodeoxycholic acid	C24H38O4	KNVADAPHVNKTEP-CIGXQKLNSA-N		chebi:47788	chebi:3098		cas	4185-00-6;	;hmdb	HMDB00503;	;reaxys	3220624;	;formula	C24H38O4;	;pmid	18583509	2864922
chebi:131304				(4R)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-morpholinyl)ethyl]-4-prop-2-enyl-5H-oxazole-4-carboxamide		417.499	C22H31N3O5	XPDCRKSSPQKQNI-JOCHJYFZSA-N	InChI=1S/C22H31N3O5/c1-2-8-22(21(27)23-9-10-25-11-15-28-16-12-25)17-30-20(24-22)18-4-6-19(7-5-18)29-14-3-13-26/h2,4-7,26H,1,3,8-17H2,(H,23,27)/t22-/m1/s1	C=CC[C@@]1(COC(=N1)C2=CC=C(C=C2)OCCCO)C(=O)NCCN3CCOCC3				lincs	LSM-36672;	;formula	C22H31N3O5
chebi:97407				2-[(3R,6aR,8S,10aR)-1-(3-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-piperidin-1-ylethanone		InChI=1S/C22H31ClN2O6S/c23-16-5-4-6-19(11-16)32(28,29)25-13-17(26)14-30-15-21-20(25)8-7-18(31-21)12-22(27)24-9-2-1-3-10-24/h4-6,11,17-18,20-21,26H,1-3,7-10,12-15H2/t17-,18+,20-,21+/m1/s1	WUWHFUUUQPRUMO-JYRKZWEQSA-N	487.011	C1CCN(CC1)C(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3S(=O)(=O)C4=CC(=CC=C4)Cl)O	C22H31ClN2O6S		chebi:35358		lincs	LSM-8786;	;formula	C22H31ClN2O6S
chebi:104495				N-[(4R,7S,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		CQIKJOZGEFZHGH-GLDPYIMESA-N	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C	495.677	InChI=1S/C25H41N3O5S/c1-6-34(30,31)26-21-11-12-23-22(13-21)25(29)27(4)16-24(32-5)18(2)14-28(19(3)17-33-23)15-20-9-7-8-10-20/h11-13,18-20,24,26H,6-10,14-17H2,1-5H3/t18-,19+,24-/m0/s1	C25H41N3O5S		chebi:24995		lincs	LSM-15859;	;formula	C25H41N3O5S
chebi:126166				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		ORGCMGRUUGCKJF-LQZKXZFMSA-N	643.760	InChI=1S/C31H44F3N3O6S/c1-21-17-37(22(2)20-38)30(39)27-16-26(35-44(5,40)41)13-14-28(27)43-23(3)8-6-7-15-42-29(21)19-36(4)18-24-9-11-25(12-10-24)31(32,33)34/h9-14,16,21-23,29,35,38H,6-8,15,17-20H2,1-5H3/t21-,22+,23-,29+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(F)(F)F	C31H44F3N3O6S		chebi:24995		lincs	LSM-37733;	;formula	C31H44F3N3O6S
chebi:71305				WO2-molybdopterin cofactor(2-)		{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogenato(4-) phosphate}(dioxo)wolframate(2-)	607.16000	W-molybdopterin cofactor	QWWPNXJTPPIHQR-JSUDGWJLSA-J	InChI=1S/C10H14N5O6PS2.2O.W/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;;;+2/p-4/t2-,3+,9-;;;/m1.../s1	C10H10N5O8PS2W	[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[W](=O)(=O)S1)[C@@H](COP([O-])([O-])=O)O2				formula	C10H10N5O8PS2W
chebi:125585				2-bromo-N-[2-(7-hydroxy-1-naphthalenyl)ethyl]acetamide		InChI=1S/C14H14BrNO2/c15-9-14(18)16-7-6-11-3-1-2-10-4-5-12(17)8-13(10)11/h1-5,8,17H,6-7,9H2,(H,16,18)	C1=CC2=C(C=C(C=C2)O)C(=C1)CCNC(=O)CBr	YNIMWJBLZMGERM-UHFFFAOYSA-N	C14H14BrNO2	308.171				lincs	LSM-37127;	;formula	C14H14BrNO2
chebi:74755				aclacinomycin T(1+)		aklavine(1+)	570.60750	1-deoxypyrromycin(1+)	aklavin(1+)	LJZPVWKMAYDYAS-QKKPTTNWSA-O	(1S,3R,4R)-3-ethyl-3,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-(dimethylammonio)-alpha-L-lyxo-hexopyranoside	antibiotic MA 144T1(1+)	MA 144T1(1+)	C30H36NO10	InChI=1S/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/p+1/t13-,17-,19-,20-,24-,25+,30+/m0/s1	doxypyrromycin(1+)	CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC	Rhodosaminyl-aklavinone(1+)				formula	C30H36NO10
chebi:112535				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-naphthalenyl ester		509.598	C27H35N5O5	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)N=N2)[C@H](C)CO	InChI=1S/C27H35N5O5/c1-19-14-32(20(2)17-33)26(34)9-6-12-31-15-23(28-29-31)18-36-25(19)16-30(3)27(35)37-24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13,15,19-20,25,33H,6,9,12,14,16-18H2,1-3H3/t19-,20+,25+/m0/s1	JATGFWCPGFHVCF-WZOHSFFVSA-N		chebi:24995		lincs	LSM-23945;	;formula	C27H35N5O5
chebi:46624				sodium muonide		MuNa	[Na]*	22.98977	sodium muonide	NaMu				formula	MuNa
chebi:3719				cirsiliol		330.28890	InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3	6,7-dimethoxy-5,3',4'-trihydroxyflavone	3',4',5-trihydroxy-6,7-dimethoxyflavone	COc1cc2oc(cc(=O)c2c(O)c1OC)-c1ccc(O)c(O)c1	IMEYGBIXGJLUIS-UHFFFAOYSA-N	C17H14O7	2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one		chebi:23798		kegg	C10033;	;formula	C17H14O7;	;lipid_maps_instance	LMPK12111227;	;cas	34334-69-5;	;pmid	23902763	25140335	24689280;	;knapsack	C00001033;	;reaxys	1354524
chebi:68663				D-ethionine		(D)-Ethionine	(-)-ethionine	CCSCC[C@@H](N)C(O)=O	D-S-ethylhomocysteine	D-2-amino-4-(ethylthio)butyric acid	GGLZPLKKBSSKCX-RXMQYKEDSA-N	C6H13NO2S	163.23800	D-2-amino-4-(ethylthio)butanoic acid	(-)-S-ethyl-D-homocysteine	S-ethyl-D-homocysteine	InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1	(2R)-2-amino-4-(ethylsulfanyl)butanoic acid		chebi:68662		pmid	13037806	890687	975026	7444162;	;cas	535-32-0;	;metacyc	ETHIONINE;	;formula	C6H13NO2S;	;reaxys	1722527
chebi:91638				2-[(dimethylamino)methyl]-2,3-dihydroinden-1-one		InChI=1S/C12H15NO/c1-13(2)8-10-7-9-5-3-4-6-11(9)12(10)14/h3-6,10H,7-8H2,1-2H3	C12H15NO	CN(C)CC1CC2=CC=CC=C2C1=O	189.254	IOXRKHWIYNWYFF-UHFFFAOYSA-N		chebi:24789		lincs	LSM-1468;	;formula	C12H15NO
chebi:51922				(E,E)-7-hydroxy-6-methylhepta-3,5-dienal		ARBHCEGTLUXZRX-YNRRLODASA-N	C8H12O2	C\\C(CO)=C/C=C/CC=O	7-hydroxy-6-methylhepta-3,5-dienal	(3E,5E)-7-hydroxy-6-methylhepta-3,5-dienal	InChI=1S/C8H12O2/c1-8(7-10)5-3-2-4-6-9/h2-3,5-6,10H,4,7H2,1H3/b3-2+,8-5+	140.17968		chebi:51921		kegg	C18011;	;formula	C8H12O2
chebi:107237				4-[1-(4-bromophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one		CC1=C(C(=O)N(N1)C2=CC=CC=C2)C(C[N+](=O)[O-])C3=CC=C(C=C3)Br	InChI=1S/C18H16BrN3O3/c1-12-17(18(23)22(20-12)15-5-3-2-4-6-15)16(11-21(24)25)13-7-9-14(19)10-8-13/h2-10,16,20H,11H2,1H3	MAYRVCMDSVVHFK-UHFFFAOYSA-N	402.242	C18H16BrN3O3				lincs	LSM-18591;	;formula	C18H16BrN3O3
chebi:127776				(6R,7S,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-[oxo(2-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		417.501	CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=CC=N4	InChI=1S/C25H27N3O3/c1-17(2)6-5-7-18-9-11-19(12-10-18)24-21-14-27(15-23(30)28(21)22(24)16-29)25(31)20-8-3-4-13-26-20/h3-4,8-13,17,21-22,24,29H,6,14-16H2,1-2H3/t21-,22-,24-/m0/s1	C25H27N3O3	PXGCQOQEEDCUOW-FIXSFTCYSA-N				lincs	LSM-39333;	;formula	C25H27N3O3
chebi:33709		chebi:22477	chebi:13815		amino acid		Aminokarbonsaeure	Aminocarbonsaeure	Aminosaeure	amino acids		chebi:33575		wikipedia	Amino_acid;	;formula	
chebi:117092				N-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-2-furancarboxamide		InChI=1S/C20H19NO3/c1-14-3-5-15(6-4-14)13-18-11-12-19(24-18)20(22)21-16-7-9-17(23-2)10-8-16/h3-12H,13H2,1-2H3,(H,21,22)	BJVUMLSJBYDDKN-UHFFFAOYSA-N	321.371	CC1=CC=C(C=C1)CC2=CC=C(O2)C(=O)NC3=CC=C(C=C3)OC	C20H19NO3				lincs	LSM-28539;	;formula	C20H19NO3
chebi:112952				N-cyclohexyl-5-propyl-3-isoxazolecarboxamide		C13H20N2O2	UWYFUCDLJDTNBA-UHFFFAOYSA-N	InChI=1S/C13H20N2O2/c1-2-6-11-9-12(15-17-11)13(16)14-10-7-4-3-5-8-10/h9-10H,2-8H2,1H3,(H,14,16)	CCCC1=CC(=NO1)C(=O)NC2CCCCC2	236.311				lincs	LSM-24362;	;formula	C13H20N2O2
chebi:86751				lignin cw compound-2058		InChI=1S/C20H22O6/c1-25-17-11-13(5-3-7-21)9-15(19(17)23)16-10-14(6-4-8-22)12-18(26-2)20(16)24/h3-6,9-12,21-24H,7-8H2,1-2H3/b5-3+,6-4+	LNPUFGIAJJTBEI-GGWOSOGESA-N	COC1=CC(\\C=C\\CO)=CC(C=2C=C(\\C=C\\CO)C=C(C2O)OC)=C1O	358.141638424	C20H22O6				formula	C20H22O6
chebi:123673				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-tetrazolyl)acetamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	C28H34F3N7O4	InChI=1S/C28H34F3N7O4/c1-18-12-38(19(2)16-39)27(41)11-21-10-23(33-26(40)15-37-17-32-34-35-37)8-9-24(21)42-25(18)14-36(3)13-20-4-6-22(7-5-20)28(29,30)31/h4-10,17-19,25,39H,11-16H2,1-3H3,(H,33,40)/t18-,19+,25+/m0/s1	RGXHKJAVIOAWHC-OSWQYVSFSA-N	589.610				lincs	LSM-35115;	;formula	C28H34F3N7O4
chebi:8079				Phensuximide		WLWFNJKHKGIJNW-UHFFFAOYSA-N	189.211	InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3	CN1C(=O)CC(C1=O)c1ccccc1	Phensuximide	C11H11NO2				cas	86-34-0;	;lincs	LSM-1359;	;kegg	C07437	D00508;	;formula	C11H11NO2
chebi:113040				2-(2-oxo-1,3-benzothiazol-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide		C16H15N3O2S2	C1CCC2=C(C1)N=C(S2)NC(=O)CN3C4=CC=CC=C4SC3=O	XKJHWGYQEGZTMG-UHFFFAOYSA-N	InChI=1S/C16H15N3O2S2/c20-14(18-15-17-10-5-1-3-7-12(10)22-15)9-19-11-6-2-4-8-13(11)23-16(19)21/h2,4,6,8H,1,3,5,7,9H2,(H,17,18,20)	345.442				lincs	LSM-24450;	;formula	C16H15N3O2S2
chebi:88856				PC(22:2(13Z,16Z)/P-18:1(11Z))		Phosphatidylcholine(40:3)	InChI=1S/C48H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)54-45-47(46-56-57(51,52)55-44-42-49(3,4)5)53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,40,43,47H,6-13,15,18,21,23-39,41-42,44-46H2,1-5H3/b16-14-,19-17-,22-20-,43-40-	PC(22:2/18:1)	[2-({3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	PC aa C40:3	MWEZXEFKBKZJCZ-ARPDTERPSA-N	824.206	Phosphatidylcholine(22:2n6/18:1n7)	Lecithin	GPCho(40:3)	GPCho(22:2w6/18:1w7)	C(C(COC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)O/C=C\\CCCCCCCC/C=C\\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	C48H90NO7P	Phosphatidylcholine(22:2/18:1)	GPCho(22:2/18:1)	1-Docosadienoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphocholine	GPCho(22:2n6/18:1n7)	PC(22:2w6/18:1w7)	Phosphatidylcholine(22:2w6/18:1w7)	PC(22:2n6/18:1n7)	PC(40:3)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08621;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C48H90NO7P;	;pmid	24023812
chebi:73733				N-(11Z,14Z)-eicosadienoylethanolamine		(11Z,14Z)-N-(2-hydroxyethyl)icosa-11,14-dienamide	InChI=1S/C22H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,24H,2-5,8,11-21H2,1H3,(H,23,25)/b7-6-,10-9-	MWQCBVWCBTUPDQ-HZJYTTRNSA-N	351.56640	N-cis-11,14-eicosadienoyl ethanolamine	CCCCC\\C=C/C\\C=C/CCCCCCCCCC(=O)NCCO	C22H41NO2		chebi:85281	chebi:29348	chebi:52640		reaxys	7642643;	;formula	C22H41NO2;	;lipid_maps_instance	LMFA08040002
chebi:18472				(-)-12-hydroxy-9,10-dihydrojasmonic acid		228.28480	C12H20O4	SXFKEAKOXUOQGN-NXEZZACHSA-N	[(1R,2R)-2-(5-hydroxypentyl)-3-oxocyclopentyl]acetic acid	OCCCCC[C@@H]1[C@H](CCC1=O)CC(O)=O	InChI=1S/C12H20O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h9-10,13H,1-8H2,(H,15,16)/t9-,10-/m1/s1	(-)-(3R,7R)-9,10-dihydro-12-hydroxyjasmonic acid		chebi:23747	chebi:35871		beilstein	6970710;	;formula	C12H20O4
chebi:123284				[4-(benzenesulfonyl)-1-piperazinyl]-(1-piperidinyl)methanone		337.439	C16H23N3O3S	C1CCN(CC1)C(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3	OTMFPIMAVATJCD-UHFFFAOYSA-N	InChI=1S/C16H23N3O3S/c20-16(17-9-5-2-6-10-17)18-11-13-19(14-12-18)23(21,22)15-7-3-1-4-8-15/h1,3-4,7-8H,2,5-6,9-14H2		chebi:35358		lincs	LSM-34726;	;formula	C16H23N3O3S
chebi:117281				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		NKIFYSADZLZERH-TUAUZHGTSA-N	526.624	InChI=1S/C32H34N2O5/c35-19-29-32-27(26-15-24(12-13-28(26)39-32)34-31(37)14-20-6-7-20)16-25(38-29)17-30(36)33-18-21-8-10-23(11-9-21)22-4-2-1-3-5-22/h1-5,8-13,15,20,25,27,29,32,35H,6-7,14,16-19H2,(H,33,36)(H,34,37)/t25-,27-,29+,32+/m1/s1	C32H34N2O5	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6				lincs	LSM-28730;	;formula	C32H34N2O5
chebi:80359				(9Z,12Z,15Z,18Z,21Z)-Tetracosaheptaenoyl-CoA		1108.07600	C45H72N7O17P3S	BNAMTMVBOVNNSH-CJKIZYBOSA-N	InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4,7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40?,44-/m1/s1	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12				kegg	C16167;	;formula	C45H72N7O17P3S
chebi:5768				(1E,4E,8E)-alpha-humulene		(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene	InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+	(1E,4E,8E)-alpha-humulene	FAMPSKZZVDUYOS-HRGUGZIWSA-N	alpha-humulene	(E,E,E)-2,6,6,9-tetramethyl-1,4,8-cycloundecatriene	Humulene	alpha-caryophyllene	C\\C1=C/CC(C)(C)\\C=C\\C\\C(C)=C\\CC1	(1E,4E,8E)-humula-1(11),4,8-triene	(1E,4E,8E)-2,6,6,9-tetramethyl-1,4,8-cycloundecatriene	C15H24	204.35106		chebi:49311		wikipedia	Humulene;	;cas	6753-98-6;	;kegg	C09684;	;hmdb	HMDB36467;	;gmelin	261515;	;formula	C15H24;	;lipid_maps_instance	LMPR0103110001;	;beilstein	1864446;	;pmid	23513745	23513740;	;knapsack	C00003147;	;reaxys	1864446
chebi:59725				demeclocycline hydrochloride		GVSJQNRGSCOSNJ-KBHRXELFSA-N	6-demethyl-7-chlorotetracycline hydrochloride	demeclocycline HCl	501.31400	(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride	C21H22Cl2N2O8	InChI=1S/C21H21ClN2O8.ClH/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31;/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31);1H/t6-,7-,14-,15-,21-;/m0./s1	7-chloro-6-demethyltetracycline hydrochloride	Cl.[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)c1c(O)ccc(Cl)c1[C@H]2O	[4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha)]-7-chloro-4-(dimethylamino)1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide hydrochloride	demeclocycline hydrochloride				beilstein	5705221;	;drugbank	DB00618;	;kegg	D00290;	;formula	C21H22Cl2N2O8;	;cas	64-73-3
chebi:3017				bensulfuron-methyl		methyl alpha-((4,6-dimethoxypyrimidin-2-yl)ureidosulfonyl)-o-toluate	methyl 2-[[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]methyl]benzoate	methyl 2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}methyl)benzoate	InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)	Methyl bensulfuron	bensulfuron methyl ester	C16H18N4O7S	Bensulfuron methyl	O=C(NS(CC=1C=CC=CC1C(OC)=O)(=O)=O)NC2=NC(=CC(=N2)OC)OC	410.403	XMQFTWRPUQYINF-UHFFFAOYSA-N	methyl alpha-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl]-o-toluate		chebi:35618	chebi:76983	chebi:25248		pesticides	derivatives/bensulfuron-methyl;	;pdbechem	60G;	;kegg	C10937;	;formula	C16H18N4O7S;	;cas	83055-99-6;	;pmid	26021849	25797565	26453234	24406793	25463855;	;reaxys	7447488
chebi:71242				malonyl-CoA methyl ester(4-)		5'-O-[({[(15-hydroxy-16,16-dimethyl-3,5,10,14-tetraoxo-2-oxa-6-thia-9,13-diazaheptadecan-17-yl)oxy]phosphinato}oxy)phosphinato]-3'-O-phosphonatoadenosine	CHQAJZULNPRMEN-FZEDXVDRSA-J	863.57500	COC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	malonyl-CoA methyl ester	InChI=1S/C25H40N7O19P3S/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)46-3)10-48-54(44,45)51-53(42,43)47-9-13-19(50-52(39,40)41)18(36)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,18-,19-,20?,24-/m1/s1	malonyl-coenzyme A methyl ester(4-)	C25H36N7O19P3S		chebi:58342		metacyc	CPD-12454;	;formula	C25H36N7O19P3S
chebi:114783				4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-5-thieno[3,2-b]pyrrolecarboxylic acid ethyl ester		C19H20N2O5S	388.439	DRIRBTLYNFBGJY-UHFFFAOYSA-N	InChI=1S/C19H20N2O5S/c1-4-26-19(23)15-10-17-14(7-8-27-17)21(15)11-18(22)20-13-6-5-12(24-2)9-16(13)25-3/h5-10H,4,11H2,1-3H3,(H,20,22)	CCOC(=O)C1=CC2=C(N1CC(=O)NC3=C(C=C(C=C3)OC)OC)C=CS2		chebi:51681		lincs	LSM-26246;	;formula	C19H20N2O5S
chebi:99031				2-[(3S,6aS,8R,10aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(1-piperidinyl)ethanone		446.537	C1CCN(CC1)C(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3CC4=CC5=C(C=C4)OCO5)O	C24H34N2O6	TYHBJRPCTKOJBR-FAKFISEUSA-N	InChI=1S/C24H34N2O6/c27-18-13-26(12-17-4-7-21-22(10-17)31-16-30-21)20-6-5-19(32-23(20)15-29-14-18)11-24(28)25-8-2-1-3-9-25/h4,7,10,18-20,23,27H,1-3,5-6,8-9,11-16H2/t18-,19+,20-,23+/m0/s1				lincs	LSM-10410;	;formula	C24H34N2O6
chebi:89834				DG(22:1(13Z)/16:0/0:0)		Diacylglycerol	Diglyceride	DAG(22:1/16:0)	DG(22:1/16:0)	Diacylglycerol(22:1n9/16:0)	DAG(22:1n9/16:0)	Diacylglycerol(22:1w9/16:0)	(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (13Z)-docos-13-enoate	DG(22:1n9/16:0)	Diacylglycerol(38:1)	651.057	RXOTVNUQJAJLLR-VAINBGCVSA-N	Diacylglycerol(22:1/16:0)	DAG(38:1)	DG(22:1w9/16:0)	DAG(22:1w9/16:0)	DG(38:1)	C41H78O5	InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h17-18,39,42H,3-16,19-38H2,1-2H3/b18-17-/t39-/m0/s1	C([C@@](COC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O	1-Erucoyl-2-palmitoyl-sn-glycerol		chebi:18035		hmdb	HMDB07620;	;pmid	20671299;	;formula	C41H78O5
chebi:61505				cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside		InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/p+1/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1	625.50900	QLKOQFLYESIQLL-ZJNQYPEASA-O	2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-glucopyranuronosyl-(1->2)-beta-D-glucopyranoside	C27H29O17	OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O	2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranoside		chebi:22798		formula	C27H29O17
chebi:123693				N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C31H45N3O5	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-33(4)5/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23-,24+,29-/m1/s1	539.707	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C	ZJHDPNYYPDHDNF-IDCDSMMUSA-N		chebi:24995		lincs	LSM-35135;	;formula	C31H45N3O5
chebi:88656				PI(18:2(9Z,12Z)/20:1(11Z))		Phosphatidylinositol(18:2n6/20:1n9)	PI(18:2n6/20:1n9)	1-(9Z,12Z-Octadecadienoyl)-2-(11-eicosenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(18:2n6/20:1n9)	PIno(18:2w6/20:1w9)	InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,39,42-47,50-54H,3-11,13,15-16,20,22-38H2,1-2H3,(H,55,56)/b14-12-,19-17-,21-18-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	PIno(18:2/20:1)	VVADTISLHXZLIB-WNWAWKNRSA-N	Phosphatidylinositol(18:2/20:1)	Phosphatidylinositol(18:2w6/20:1w9)	Phosphatidylinositol(38:3)	PI(18:2/20:1)	PIno(38:3)	C47H85O13P	PI(18:2w6/20:1w9)	1-Linoleoyl-2-eicosenoyl-sn-glycero-3-phosphoinositol	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])(O)=O	PI(38:3)	889.146	[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09852;	;metacyc	Phosphatidylinositols;	;formula	C47H85O13P;	;pmid	20671299
chebi:18071		chebi:12773	chebi:44116	chebi:22059		(methylthio)acetate		S-methylthioglycolate	(methylthio)acetate(1-)	HGTBAIVLETUVCG-UHFFFAOYSA-M	(methylthio)acetate anion	[METHYLTHIO]ACETATE	CSCC([O-])=O	C3H5O2S	105.13660	(methylthio)acetate	InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1	S-methylthioglycollic acid anion	(methylsulfanyl)acetate		chebi:35757		pdbechem	MTG;	;formula	C3H5O2S;	;gmelin	323968;	;beilstein	3661093;	;drugbank	DB03517;	;reaxys	3661093
chebi:22187				acetophenones				chebi:51867	chebi:76224		
chebi:122923				N-[(1R,3R,4aR,9aS)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		418.484	CN(C)C(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4CCOCC4	C22H30N2O6	InChI=1S/C22H30N2O6/c1-24(2)20(26)11-15-10-17-16-9-14(23-22(27)13-5-7-28-8-6-13)3-4-18(16)30-21(17)19(12-25)29-15/h3-4,9,13,15,17,19,21,25H,5-8,10-12H2,1-2H3,(H,23,27)/t15-,17-,19-,21+/m1/s1	DXZPRIFIKXELJX-WELBPKCISA-N				lincs	LSM-34366;	;formula	C22H30N2O6
chebi:124877				N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		544.684	InChI=1S/C29H44N4O6/c1-19-16-33(20(2)18-34)28(36)23-10-7-11-24(31-27(35)21-12-14-38-15-13-21)26(23)39-25(19)17-32(3)29(37)30-22-8-5-4-6-9-22/h7,10-11,19-22,25,34H,4-6,8-9,12-18H2,1-3H3,(H,30,37)(H,31,35)/t19-,20-,25-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	C29H44N4O6	YTYKLMHRHBYYNG-UMEGOILYSA-N				lincs	LSM-36319;	;formula	C29H44N4O6
chebi:99108				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		CN1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5	SOARVSRWKWCBLL-VARILPKDSA-N	InChI=1S/C24H33N3O5/c1-26-7-9-27(10-8-26)22(29)13-17-12-19-18-11-16(25-24(30)15-3-2-4-15)5-6-20(18)32-23(19)21(14-28)31-17/h5-6,11,15,17,19,21,23,28H,2-4,7-10,12-14H2,1H3,(H,25,30)/t17-,19-,21+,23+/m0/s1	443.537	C24H33N3O5				lincs	LSM-10487;	;formula	C24H33N3O5
chebi:81870				4-Dimethylamino-L-phenylalanine		InChI=1S/C11H16N2O2/c1-13(2)9-5-3-8(4-6-9)7-10(12)11(14)15/h3-6,10H,7,12H2,1-2H3,(H,14,15)/t10-/m0/s1	208.25690	CN(C)c1ccc(C[C@H](N)C(O)=O)cc1	USEYFCOAPFGKLX-JTQLQIEISA-N	C11H16N2O2		chebi:25384		kegg	C18619;	;formula	C11H16N2O2
chebi:86841				lignin cw compound-3027		C21H28O6	CCCC=1C=CC(=C(C1)OC)OC(CC2=CC(=C(C(=C2)OC)O)OC)CO	376.18858861599995	InChI=1S/C21H28O6/c1-5-6-14-7-8-17(18(10-14)24-2)27-16(13-22)9-15-11-19(25-3)21(23)20(12-15)26-4/h7-8,10-12,16,22-23H,5-6,9,13H2,1-4H3	ZNYZYJWQANOBJH-UHFFFAOYSA-N				formula	C21H28O6
chebi:66804				obtusafuran		InChI=1S/C16H16O3/c1-10-12-8-13(17)15(18-2)9-14(12)19-16(10)11-6-4-3-5-7-11/h3-10,16-17H,1-2H3/t10-,16-/m1/s1	(2R,3R)-6-methoxy-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran-5-ol	FRERFZXINXYHDY-QLJPJBMISA-N	COc1cc2O[C@H]([C@H](C)c2cc1O)c1ccccc1	C16H16O3	256.29640	(2R,3R)-5-hydroxy-6-methoxy-3-methyl-2-phenyl-2,3-dihydrobenzofuran		chebi:35618		pmid	15473661	14640516;	;formula	C16H16O3;	;reaxys	1431004
chebi:80562				2-Dechloroethylifosfamide		InChI=1S/C5H12ClN2O2P/c6-2-4-8-3-1-5-10-11(8,7)9/h1-5H2,(H2,7,9)	NP1(=O)OCCCN1CCCl	ROGLJLJCDSTWBN-UHFFFAOYSA-N	198.58800	C5H12ClN2O2P				cas	53459-55-5;	;kegg	C16555;	;formula	C5H12ClN2O2P
chebi:51586				benzoins				chebi:76224	chebi:33854		formula	
chebi:8601				Pseudoaconitine		689.791	YVPYMQHYESYLIR-CERQHTHQSA-N	CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccc(OC)c(OC)c5)[C@@H]1[C@@]4(C[C@@H]3OC)OC(C)=O)[C@H](C[C@H]2O)OC	InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/t20-,23-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34+,35-,36+/m1/s1	C36H51NO12	Pseudoaconitine				cas	127-29-7;	;kegg	C08704;	;knapsack	C00001660;	;formula	C36H51NO12
chebi:104536				4-fluoro-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		QPDYUGYUVJBCGY-RRQZXNHTSA-N	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@H]1C)C)OC)C	InChI=1S/C27H36FN3O4/c1-6-13-31-15-18(2)25(34-5)16-30(4)27(33)23-12-11-22(14-24(23)35-17-19(31)3)29-26(32)20-7-9-21(28)10-8-20/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H,29,32)/t18-,19-,25+/m1/s1	C27H36FN3O4	485.592		chebi:24995		lincs	LSM-15900;	;formula	C27H36FN3O4
chebi:27731		chebi:5208	chebi:21149	chebi:78545		N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide		O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]2O)O)CO)CO)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O)NC(C)=O	GA2	C39H69N2O18R	beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->')-Cer	asialo GM2	asialoganglioside GM2	GalNAc-beta1->4Gal-beta1->4Glc-beta1->1'Cer	N-[(2S,3R,4E)-1-{[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	N-acetyl-beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides	853.969	GalNAc-beta1->4LacCer	Asialo GM2-re-N-acetylated	(Gal)1 (GalNAc)1 (Glc)1 (Cer)1		chebi:88278	chebi:90085	chebi:36508		kegg	C06135	G00123;	;pmid	16341241	2430018	10497993	10497228	9972878	7961890	512581	6802814	7691804	490046;	;formula	C39H69N2O18R
chebi:120722				2-amino-N-(3-ethoxypropyl)-1-(4-sulfamoylphenyl)-3-pyrrolo[3,2-b]quinoxalinecarboxamide		468.531	C22H24N6O4S	InChI=1S/C22H24N6O4S/c1-2-32-13-5-12-25-22(29)18-19-21(27-17-7-4-3-6-16(17)26-19)28(20(18)23)14-8-10-15(11-9-14)33(24,30)31/h3-4,6-11H,2,5,12-13,23H2,1H3,(H,25,29)(H2,24,30,31)	CCOCCCNC(=O)C1=C(N(C2=NC3=CC=CC=C3N=C12)C4=CC=C(C=C4)S(=O)(=O)N)N	ACHPSLMZBQZZJK-UHFFFAOYSA-N				lincs	LSM-32164;	;formula	C22H24N6O4S
chebi:116991				7-chloro-5-(4-fluorophenyl)-4-(1-oxopropyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one		InChI=1S/C18H16ClFN2O2/c1-2-17(24)22-10-16(23)21-15-8-5-12(19)9-14(15)18(22)11-3-6-13(20)7-4-11/h3-9,18H,2,10H2,1H3,(H,21,23)	C18H16ClFN2O2	CCC(=O)N1CC(=O)NC2=C(C1C3=CC=C(C=C3)F)C=C(C=C2)Cl	UOYNCKOPUNYWCU-UHFFFAOYSA-N	346.784				lincs	LSM-28439;	;formula	C18H16ClFN2O2
chebi:127609				(1R)-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-methoxy-2-(1-oxopropyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		495.572	CCC(=O)N1CC2(CCN(CC2)C(=O)NC3=C(ON=C3C)C)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC	C26H33N5O5	VMAIHIRLRJTNCQ-FQEVSTJZSA-N	InChI=1S/C26H33N5O5/c1-5-21(33)31-14-26(8-10-30(11-9-26)25(34)28-23-15(2)29-36-16(23)3)22-18-7-6-17(35-4)12-19(18)27-24(22)20(31)13-32/h6-7,12,20,27,32H,5,8-11,13-14H2,1-4H3,(H,28,34)/t20-/m0/s1				lincs	LSM-39166;	;formula	C26H33N5O5
chebi:96232				(2R,3S)-8-(1-cyclopentenyl)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		467.577	UPQGSBDKNNCSHF-CEYNDMKZSA-N	C27H34FN3O3	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)CC4=CC=CC=C4F)[C@H](C)CO	InChI=1S/C27H34FN3O3/c1-18-14-31(19(2)17-32)27(33)23-12-22(20-8-4-5-9-20)13-29-26(23)34-25(18)16-30(3)15-21-10-6-7-11-24(21)28/h6-8,10-13,18-19,25,32H,4-5,9,14-17H2,1-3H3/t18-,19+,25-/m0/s1				lincs	LSM-7611;	;formula	C27H34FN3O3
chebi:126985				[(3aS,4R,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone		C25H22F2N2O2	CLIVIFLLNNUVCZ-IGKWTDBASA-N	InChI=1S/C25H22F2N2O2/c26-17-5-3-4-16(12-17)25(31)29-11-10-19-23(14-30)28-22-9-8-15(13-20(22)24(19)29)18-6-1-2-7-21(18)27/h1-9,12-13,19,23-24,28,30H,10-11,14H2/t19-,23-,24-/m0/s1	C1CN([C@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC=CC=C4F)CO)C(=O)C5=CC(=CC=C5)F	420.452				lincs	LSM-38548;	;formula	C25H22F2N2O2
chebi:100105				LSM-11484		VTQGPDBOURHJNB-PUMORYBASA-N	C32H38N2O4	InChI=1S/C32H38N2O4/c1-22-18-34(23(2)20-35)32(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-38-30(22)19-33(4)31(36)24(3)25-12-6-5-7-13-25/h5-17,22-24,30,35H,18-21H2,1-4H3/t22-,23+,24-,30-/m0/s1	514.656	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H](C)C4=CC=CC=C4)[C@H](C)CO		chebi:22160		lincs	LSM-11484;	;formula	C32H38N2O4
chebi:119069				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-2-(2-pyridinyl)acetamide		KPQAGDNSAAOMGS-OKZBNKHCSA-N	C20H28N4O4	CN1CCN(CC1)C(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3	388.461	InChI=1S/C20H28N4O4/c1-23-8-10-24(11-9-23)20(27)13-16-5-6-17(18(14-25)28-16)22-19(26)12-15-4-2-3-7-21-15/h2-7,16-18,25H,8-14H2,1H3,(H,22,26)/t16-,17-,18+/m0/s1				lincs	LSM-30518;	;formula	C20H28N4O4
chebi:99951				LSM-11330		HSJIFMVKIOATEF-YHGPEZAFSA-N	InChI=1S/C31H34F3N3O4/c1-20-16-37(21(2)18-38)29(39)27-14-7-6-13-26(27)25-12-5-4-9-22(25)19-41-28(20)17-36(3)30(40)35-24-11-8-10-23(15-24)31(32,33)34/h4-15,20-21,28,38H,16-19H2,1-3H3,(H,35,40)/t20-,21-,28+/m0/s1	569.616	C31H34F3N3O4	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=CC(=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-11330;	;formula	C31H34F3N3O4
chebi:127967				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54	UHIMEEWAODCTDO-LVKBQDAUSA-N	C39H47N5O6	InChI=1S/C39H47N5O6/c1-26-23-44(27(2)25-45)38(47)33-22-31(41-37(46)30-17-19-40-20-18-30)15-16-35(33)50-28(3)10-7-8-21-49-36(26)24-43(4)39(48)42-34-14-9-12-29-11-5-6-13-32(29)34/h5-6,9,11-20,22,26-28,36,45H,7-8,10,21,23-25H2,1-4H3,(H,41,46)(H,42,48)/t26-,27+,28-,36+/m0/s1	681.822		chebi:24995		lincs	LSM-39523;	;formula	C39H47N5O6
chebi:133333				nickel ferrite		Ni(II)Fe(III)2O4	NiFe2O4	234.381	Fe2NiO4	InChI=1S/2Fe.Ni.4O	[Fe](=O)O[Ni]O[Fe]=O	NQNBVCBUOCNRFZ-UHFFFAOYSA-N				pmid	26199745	23622034	27374991;	;formula	Fe2NiO4
chebi:128025				(2S,3S)-2-(hydroxymethyl)-1-(4-oxanylmethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		QMUJEDHAYZDYPI-UXHICEINSA-N	387.517	CCCNC(=O)N1CC2(C1)[C@H]([C@H](N2CC3CCOCC3)CO)C4=CC=CC=C4	C22H33N3O3	InChI=1S/C22H33N3O3/c1-2-10-23-21(27)24-15-22(16-24)20(18-6-4-3-5-7-18)19(14-26)25(22)13-17-8-11-28-12-9-17/h3-7,17,19-20,26H,2,8-16H2,1H3,(H,23,27)/t19-,20+/m1/s1				lincs	LSM-39581;	;formula	C22H33N3O3
chebi:62181				alpha-L-Fucp-(1->3)-D-GlcpNAc		6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose	alpha-L-fucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranose	2-acetamido-2-deoxy-3-O-(alpha-L-fucopyranosyl)-D-glucopyranose	alpha-L-Fuc-(1->3)-D-GlcNAc	2-acetamido-2-deoxy-3-O-(6-deoxy-alpha-L-galactopyranosyl)-D-glucopyranose	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	(GlcNAc)1 (LFuc)1	alpha-L-fucosyl-(1->3)-N-acetyl-D-glucosamine	367.34900	C14H25NO10	InChI=1S/C14H25NO10/c1-4-8(18)10(20)11(21)14(23-4)25-12-7(15-5(2)17)13(22)24-6(3-16)9(12)19/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8+,9+,10+,11-,12+,13?,14-/m0/s1	TUXVLTYUDHJDAL-SFHUXEFOSA-N				kegg	G00945;	;reaxys	1691426;	;formula	C14H25NO10;	;pmid	1591768	9720243	10601665
chebi:103252				LSM-14596		InChI=1S/C27H33N3O4/c1-3-6-18-11-12-21-25-24(26(32)28-13-17-9-10-17)20(16-31)22(15-30(21)27(18)33)29(25)14-19-7-4-5-8-23(19)34-2/h3-8,11-12,17,20,22,24-25,31H,9-10,13-16H2,1-2H3,(H,28,32)/t20-,22-,24+,25+/m1/s1	CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3CC4=CC=CC=C4OC)CN2C1=O)CO)C(=O)NCC5CC5	463.570	C27H33N3O4	HTMWEZISYHEYGX-KAKDDGLXSA-N		chebi:46770		lincs	LSM-14596;	;formula	C27H33N3O4
chebi:118233				1-(4-chlorophenyl)-3-[(2R,3R,6S)-6-[2-[4-(2-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		DFXHLBQSDWHRLL-WEYGHZABSA-N	473.929	C1C[C@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=C3F)CO)NC(=O)NC4=CC=C(C=C4)Cl	InChI=1S/C23H25ClFN5O3/c24-15-5-7-16(8-6-15)26-23(32)27-20-10-9-17(33-22(20)14-31)11-12-30-13-21(28-29-30)18-3-1-2-4-19(18)25/h1-8,13,17,20,22,31H,9-12,14H2,(H2,26,27,32)/t17-,20+,22-/m0/s1	C23H25ClFN5O3				lincs	LSM-29682;	;formula	C23H25ClFN5O3
chebi:129992				1-[(1R)-1-(hydroxymethyl)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		C25H29N3O4	GORXVTYAZVGSBL-NRFANRHFSA-N	CC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=CC=C5OC	435.516	InChI=1S/C25H29N3O4/c1-16(30)28-14-25(15-28)13-27(11-17-6-4-5-7-22(17)32-3)21(12-29)24-23(25)19-9-8-18(31-2)10-20(19)26-24/h4-10,21,26,29H,11-15H2,1-3H3/t21-/m0/s1				lincs	LSM-41543;	;formula	C25H29N3O4
chebi:16436		chebi:41440	chebi:13268	chebi:20867	chebi:3268		CDP-choline		citicolinum	cytidine 5'-diphosphoric choline	InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1	Citicoline	cyticholine	[2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONIUM	citidin difosfato de colina	cytidine 5'-(choline diphosphate)	C14H26N4O11P2	RZZPDXZPRHQOCG-OJAKKHQRSA-N	C[N+](C)(C)CCOP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O	Cytidine 5'-diphosphocholine	488.32412	cytidine 5'-(cholinyl pyrophosphate)	Cytidindiphosphocholin	CDP-colina	citicolina	5'-O-[hydroxy({[2-(trimethylammonio)ethoxy]phosphinato}oxy)phosphoryl]cytidine		chebi:25604	chebi:36700		wikipedia	Citicoline;	;cas	987-78-0;	;pdbechem	CDC;	;kegg	C00307	D00057;	;hmdb	HMDB01413;	;formula	C14H26N4O11P2;	;beilstein	4170138;	;drugbank	DB04290;	;pmid	8709678	10701532	10796523;	;knapsack	C00007231;	;reaxys	4170138
chebi:53347				poly(9,9'-dioctylfluorene) macromolecule		PDOF	PFO	(C29H40)n	poly(9,9'-dioctyl fluorene)	poly(9,9'-dioctylfluorene)	poly(9,9-dioctyl-9H-fluorene-2,7-diyl)				beilstein	10239783;	;formula	(C29H40)n
chebi:51412				circumanthracene		InChI=1S/C40H16/c1-2-18-6-10-22-14-26-16-24-12-8-20-4-3-19-7-11-23-15-25-13-21-9-5-17(1)27-28(18)32(22)38-36(26)40-34(24)30(20)29(19)33(23)39(40)35(25)37(38)31(21)27/h1-16H	WEDMWEAVHLDAAH-UHFFFAOYSA-N	c1cc2ccc3cc4cc5ccc6ccc7ccc8cc9cc%10ccc1c1c2c3c2c4c3c5c6c7c8c3c9c2c%101	496.55504	C40H16	phenanthro[3,4,5,6-bcdef]ovalene				beilstein	2491635;	;formula	C40H16
chebi:118889				N-[(2S,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide		452.332	C1C[C@@H]([C@H](O[C@@H]1CC(=O)NCC2=CC(=C(C=C2)Cl)Cl)CO)NC(=O)C3=CN=CC=C3	C21H23Cl2N3O4	InChI=1S/C21H23Cl2N3O4/c22-16-5-3-13(8-17(16)23)10-25-20(28)9-15-4-6-18(19(12-27)30-15)26-21(29)14-2-1-7-24-11-14/h1-3,5,7-8,11,15,18-19,27H,4,6,9-10,12H2,(H,25,28)(H,26,29)/t15-,18-,19+/m0/s1	AQOAQYOOWGGKER-ZYSHUDEJSA-N				lincs	LSM-30338;	;formula	C21H23Cl2N3O4
chebi:104785				4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C	InChI=1S/C31H54N4O5/c1-8-16-34(7)21-29-23(2)20-35(24(3)22-36)31(38)27-19-26(32-30(37)13-11-17-33(5)6)14-15-28(27)40-25(4)12-9-10-18-39-29/h14-15,19,23-25,29,36H,8-13,16-18,20-22H2,1-7H3,(H,32,37)/t23-,24+,25+,29+/m0/s1	562.785	NSUWFWDPIIGHAU-GYKHTSFTSA-N	C31H54N4O5		chebi:24995		lincs	LSM-16148;	;formula	C31H54N4O5
chebi:35423		chebi:6183	chebi:21233		L-arabinose 1-phosphate		O[C@H]1COC(OP(O)(O)=O)[C@H](O)[C@H]1O	L-Arabinose 1-phosphate	ILXHFXFPPZGENN-HWQSCIPKSA-N	L-arabinose 1-phosphates	InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5?/m0/s1	230.10980	C5H11O8P				kegg	C06238;	;formula	C5H11O8P
chebi:103192				(2R,3R,4R)-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]-2-azetidinecarbonitrile		C23H21FN2O2	376.424	DGEMMPDKDCWCNC-FDFHNCONSA-N	CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2C#N)C(=O)C3=CC(=CC=C3)F)CO	InChI=1S/C23H21FN2O2/c1-15(2)6-7-16-8-10-17(11-9-16)22-20(13-25)26(21(22)14-27)23(28)18-4-3-5-19(24)12-18/h3-5,8-12,15,20-22,27H,14H2,1-2H3/t20-,21-,22+/m0/s1				lincs	LSM-14537;	;formula	C23H21FN2O2
chebi:108188				1-[2-(diethylsulfamoyl)-4-nitroanilino]-3-(4-fluorophenyl)urea		425.436	YWFRZQVGZLTZHX-UHFFFAOYSA-N	InChI=1S/C17H20FN5O5S/c1-3-22(4-2)29(27,28)16-11-14(23(25)26)9-10-15(16)20-21-17(24)19-13-7-5-12(18)6-8-13/h5-11,20H,3-4H2,1-2H3,(H2,19,21,24)	C17H20FN5O5S	CCN(CC)S(=O)(=O)C1=C(C=CC(=C1)[N+](=O)[O-])NNC(=O)NC2=CC=C(C=C2)F		chebi:35358		lincs	LSM-19565;	;formula	C17H20FN5O5S
chebi:26384				pullulans		pullulans		chebi:24384		
chebi:57456				5-formimidoyltetrahydrofolate(2-)		InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/p-2/t12-,13-/m0/s1	[H]C(=N)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12	C20H22N8O6	5-formimidoyltetrahydrofolate	470.43870	N-[4-({[(6S)-2-amino-5-formimidoyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamate	5-formimidoyltetrahydrofolate dianion	YCWUVLPMLLBDCU-STQMWFEESA-L		chebi:28965		formula	C20H22N8O6
chebi:81971				Pyridate		InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3	JTZCTMAVMHRNTR-UHFFFAOYSA-N	378.91600	CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1	C19H23ClN2O2S				cas	55512-33-9;	;kegg	C18803;	;formula	C19H23ClN2O2S
chebi:83971				bufadienolide glycoside		bufadienolide glycosides		chebi:83967	chebi:83970		formula	
chebi:121442				2-bromo-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide		C18H20BrN3O	CN1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3Br	374.275	DWMUFSGXDMYDJN-UHFFFAOYSA-N	InChI=1S/C18H20BrN3O/c1-21-10-12-22(13-11-21)15-8-6-14(7-9-15)20-18(23)16-4-2-3-5-17(16)19/h2-9H,10-13H2,1H3,(H,20,23)		chebi:22702		lincs	LSM-32885;	;formula	C18H20BrN3O
chebi:65014				4-deoxy-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranose		C18H32O15	OC[C@@H]1C[C@H](O)[C@H](O)[C@@H](O1)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZZISPSKJFCUVDN-DBJGIPHCSA-N	4-deoxy-beta-D-lyxo-hexopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranose	InChI=1S/C18H32O15/c19-2-5-1-6(22)9(23)17(29-5)33-15-13(27)11(25)8(4-21)31-18(15)32-14-12(26)10(24)7(3-20)30-16(14)28/h5-28H,1-4H2/t5-,6-,7+,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-/m0/s1	488.43770	beta-D-Manp4d-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp				pmid	22493450;	;formula	C18H32O15
chebi:97761				2-[(1S,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		556.605	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	C28H29FN2O7S	CRNISVWSFUFTQR-YFRXONQNSA-N	InChI=1S/C28H29FN2O7S/c1-36-24-5-3-2-4-17(24)15-30-27(33)14-20-13-23-22-12-19(8-11-25(22)38-28(23)26(16-32)37-20)31-39(34,35)21-9-6-18(29)7-10-21/h2-12,20,23,26,28,31-32H,13-16H2,1H3,(H,30,33)/t20-,23-,26-,28+/m0/s1		chebi:35358		lincs	LSM-9140;	;formula	C28H29FN2O7S
chebi:74587				(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA		GDFIQBSSDWNLSB-YIHFRTTKSA-N	InChI=1S/C47H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,34-36,40-42,46,57-58H,4,7,10,13,16,19,22-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1	1134.11300	C47H74N7O17P3S	(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C26:6(omega-3)-CoA	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:61910	chebi:51006		formula	C47H74N7O17P3S
chebi:86384				5beta-dihydrodeoxycorticosterone		(5beta)-21-hydroxypregnane-3,20-dione	USPYDUPOCUYHQL-VEVMSBRDSA-N	C21H32O3	5beta-dihydrodeoxycorticosterone	InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15+,16+,17+,18-,20+,21+/m1/s1	21-hydroxy-5beta-pregnane-3,20-dione	332.47700	Hydroxydione	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO		chebi:36885	chebi:47788		cas	303-01-5;	;reaxys	2625659;	;formula	C21H32O3;	;pmid	21255593
chebi:86230				Amido Black 10B		C.I. Acid Black 1	Buffalo Black NBR	Acid Black 1	Naphthol blue black	[Na+].[Na+].Nc1c(\\N=N\\c2ccc(cc2)[N+]([O-])=O)c(cc2cc(c(\\N=N\\c3ccccc3)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O	Naphthol Blue Black	disodium 4-amino-5-hydroxy-3-[(E)-(4-nitrophenyl)diazenyl]-6-[(E)-phenyldiazenyl]naphthalene-2,7-disulfonate	C22H14N6Na2O9S2	AOMZHDJXSYHPKS-DROYEMJCSA-L	InChI=1S/C22H16N6O9S2.2Na/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31;;/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2/b26-25+,27-24+;;	CI 20470	616.49100				wikipedia	Amido_black_10B;	;cas	1064-48-8;	;pmid	4160685	10419634	25753313	4172959	25843901	4437597	22407416	21571528	20703828	4083487;	;formula	C22H14N6Na2O9S2
chebi:123555				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]acetamide		389.489	InChI=1S/C21H31N3O4/c1-13(2)22-21(27)24-18-8-7-17(28-19(18)12-25)11-20(26)23-16-9-14-5-3-4-6-15(14)10-16/h3-6,13,16-19,25H,7-12H2,1-2H3,(H,23,26)(H2,22,24,27)/t17-,18-,19+/m1/s1	VEDLKNWKQGCWOE-QRVBRYPASA-N	C21H31N3O4	CC(C)NC(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CC(=O)NC2CC3=CC=CC=C3C2				lincs	LSM-34997;	;formula	C21H31N3O4
chebi:88878				PC(20:4(5Z,8Z,11Z,14Z)/16:1(9Z))		PC(20:4/16:1)	Phosphatidylcholine(20:4w6/16:1w7)	Phosphatidylcholine(36:5)	1-Arachidonoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(36:5)	PC(20:4n6/16:1n7)	GPCho(36:5)	(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Lecithin	PC aa C36:5	780.067	InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h14,16-17,19-21,23,25,28,30,42H,6-13,15,18,22,24,26-27,29,31-41H2,1-5H3/b16-14-,19-17-,21-20-,25-23-,30-28-/t42-/m1/s1	KKRYRHYMXROGPM-SOVKMKKSSA-N	PC(20:4w6/16:1w7)	GPCho(20:4w6/16:1w7)	C44H78NO8P	Phosphatidylcholine(20:4n6/16:1n7)	GPCho(20:4n6/16:1n7)	GPCho(20:4/16:1)	Phosphatidylcholine(20:4/16:1)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08430;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H78NO8P
chebi:77082				O-adipoylcarnitine(1-)		BSVHAXJKBCWVDA-UHFFFAOYSA-M	InChI=1S/C13H23NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h10H,4-9H2,1-3H3,(H-,15,16,17,18)/p-1	6-{[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy}-6-oxohexanoate	C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCC([O-])=O	O-DC6:0carnitine(1-)	O-hexanedioylcarnitine(1-)	C13H22NO6	288.31740	O-hexanedioylcarnitine		chebi:133293	chebi:35695		formula	C13H22NO6
chebi:97355				2-[(3S,6aS,8S,10aS)-1-(cyclopentylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide		CN(C)CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2CC3CCCC3)O	InChI=1S/C22H41N3O4/c1-24(2)11-5-10-23-22(27)12-19-8-9-20-21(29-19)16-28-15-18(26)14-25(20)13-17-6-3-4-7-17/h17-21,26H,3-16H2,1-2H3,(H,23,27)/t18-,19-,20-,21+/m0/s1	C22H41N3O4	411.579	QGGFARYSPQJNIH-XSDIEEQYSA-N				lincs	LSM-8734;	;formula	C22H41N3O4
chebi:70255				(-)-epicatechin-3-O-gallate		3-O-galloylepicatechin	[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate	Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1ccc(O)c(O)c1	LSHVYAFMTMFKBA-TZIWHRDSSA-N	ECG	3-gallate(-)-epicatechol	Teatannin	(-)-cis-3,3',4',5,7-pentahydroxyflavane 3-gallate	InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1	442.37230	C22H18O10		chebi:37576		wikipedia	Epicatechin_gallate;	;cas	1257-08-5;	;lincs	LSM-3115;	;hmdb	HMDB37944;	;formula	C22H18O10;	;agr	IND43993834;	;pmid	21080642	18560275;	;reaxys	65603
chebi:118880				1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(3-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]-3-(2-methoxyphenyl)urea		COC1=CC=CC=C1NC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCN3C=C(N=N3)C4=CN=CC=C4	452.507	IYNBDOOKZCJAQL-JLMWRMLUSA-N	InChI=1S/C23H28N6O4/c1-32-21-7-3-2-6-18(21)25-23(31)26-19-9-8-17(33-22(19)15-30)10-12-29-14-20(27-28-29)16-5-4-11-24-13-16/h2-7,11,13-14,17,19,22,30H,8-10,12,15H2,1H3,(H2,25,26,31)/t17-,19-,22-/m0/s1	C23H28N6O4				lincs	LSM-30329;	;formula	C23H28N6O4
chebi:128424				(2S,3S)-1-(2-cyclopropyl-1-oxoethyl)-2-(hydroxymethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		CCCNC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)CC3CC3)CO)C4=CC=CC=C4	371.474	InChI=1S/C21H29N3O3/c1-2-10-22-20(27)23-13-21(14-23)19(16-6-4-3-5-7-16)17(12-25)24(21)18(26)11-15-8-9-15/h3-7,15,17,19,25H,2,8-14H2,1H3,(H,22,27)/t17-,19+/m1/s1	C21H29N3O3	ACIYKIIEBBJAJP-MJGOQNOKSA-N				lincs	LSM-39979;	;formula	C21H29N3O3
chebi:129433				[(1R)-1'-[(4-fluorophenyl)methyl]-7-methoxy-9-methyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		C23H26FN3O2	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CN(C4)CC5=CC=C(C=C5)F)CO	InChI=1S/C23H26FN3O2/c1-26-20-9-17(29-2)7-8-18(20)21-22(26)19(11-28)25-12-23(21)13-27(14-23)10-15-3-5-16(24)6-4-15/h3-9,19,25,28H,10-14H2,1-2H3/t19-/m0/s1	MFCRMRKWXJKHGD-IBGZPJMESA-N	395.471				lincs	LSM-40984;	;formula	C23H26FN3O2
chebi:51207				penicillin O		6beta-[(prop-2-en-1-ylsulfanyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid	almecillinum	almecilina	C13H18N2O4S2	(2S,5R,6R)-6-{[(allylsulfanyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	330.42510	allylmercaptomethylpenicillinic acid	almecillin	allylthiomethylpenicillin	(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(prop-2-en-1-ylsulfanyl)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	almecilline	penicillin AT	allylmercaptomethylpenicillin	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CSCC=C)C(O)=O	InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9+,11-/m1/s1	QULKGELYPOJSLP-WCABBAIRSA-N		chebi:17334		beilstein	44307;	;kegg	C17405;	;formula	C13H18N2O4S2;	;cas	87-09-2;	;patent	US2528175	US2623876;	;pmid	13761469;	;reaxys	44307
chebi:61783				alpha-L-Rhap-(1->3)-alpha-D-Galp		C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	C12H22O10	326.29710	alpha-L-rhamnosyl-(1->3)-alpha-D-galactose	3-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-D-galactopyranose	alpha-L-Rha-(1->3)-alpha-D-Gal	InChI=1S/C12H22O10/c1-3-5(14)7(16)8(17)12(20-3)22-10-6(15)4(2-13)21-11(19)9(10)18/h3-19H,2H2,1H3/t3-,4+,5-,6-,7+,8+,9+,10-,11-,12-/m0/s1	alpha-L-rhamnopyranosyl-(1->3)-alpha-D-galactopyranose	HLLZGYFHHYGOLN-BQIKQTRHSA-N	3-O-(alpha-L-rhamnopyranosyl)-alpha-D-galactopyranose				reaxys	5284347;	;formula	C12H22O10;	;pmid	1401945
chebi:3885				Cornudentanone		Cornudentanone	JIUGZSYPFREDLG-UHFFFAOYSA-N	378.503	CCCCCCCCCCCC(CC1=CC(=O)C=C(OC)C1=O)OC(C)=O	C22H34O5	InChI=1S/C22H34O5/c1-4-5-6-7-8-9-10-11-12-13-20(27-17(2)23)15-18-14-19(24)16-21(26-3)22(18)25/h14,16,20H,4-13,15H2,1-3H3		chebi:33308		cas	110979-06-1;	;kegg	C10320;	;knapsack	C00002810;	;formula	C22H34O5
chebi:64676				CDP-N,N-dimethylethanolamine		474.29740	InChI=1S/C13H24N4O11P2/c1-16(2)5-6-25-29(21,22)28-30(23,24)26-7-8-10(18)11(19)12(27-8)17-4-3-9(14)15-13(17)20/h3-4,8,10-12,18-19H,5-7H2,1-2H3,(H,21,22)(H,23,24)(H2,14,15,20)/t8-,10-,11-,12-/m1/s1	CDP-N-dimethylethanolamine	FOYCPAILIPEVBT-HJQYOEGKSA-N	CN(C)CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O	5'-O-[({[2-(dimethylamino)ethoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]cytidine	C13H24N4O11P2		chebi:25604		metacyc	CPD4FS-1;	;formula	C13H24N4O11P2
chebi:126405				1-[(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-2-methoxyethanone		InChI=1S/C27H32ClN3O4/c1-34-16-24(33)30-11-9-27(10-12-30)17-31(14-18-5-3-4-6-21(18)28)23(15-32)26-25(27)20-8-7-19(35-2)13-22(20)29-26/h3-8,13,23,29,32H,9-12,14-17H2,1-2H3/t23-/m0/s1	PGTSYWHDAVLXFN-QHCPKHFHSA-N	COCC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=CC=C5Cl	498.015	C27H32ClN3O4				lincs	LSM-37970;	;formula	C27H32ClN3O4
chebi:65704				cyathusal C		BNFPYGWOFGPTQR-AATRIKPKSA-N	C20H20O8	9,10-dihydroxy-8-methoxy-1-oxo-6-(propan-2-yloxy)-3-[(1E)-prop-1-en-1-yl]-1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde	388.36800	InChI=1S/C20H20O8/c1-5-6-10-7-12-14(19(24)27-10)15-13(20(28-12)26-9(2)3)11(8-21)18(25-4)17(23)16(15)22/h5-9,20,22-23H,1-4H3/b6-5+	COc1c(O)c(O)c-2c(C(OC(C)C)Oc3cc(oc(=O)c-23)\\C=C\\C)c1C=O		chebi:35618	chebi:18946	chebi:33855	chebi:37407		chemspider	20568730;	;reaxys	11195427;	;formula	C20H20O8;	;pmid	17511503
chebi:95059				N5-(6-aminohexyl)-N7-(phenylmethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine		DNYBIOICMDTDAP-UHFFFAOYSA-N	InChI=1S/C22H32N6/c1-17(2)19-16-26-28-21(25-15-18-10-6-5-7-11-18)14-20(27-22(19)28)24-13-9-4-3-8-12-23/h5-7,10-11,14,16-17,25H,3-4,8-9,12-13,15,23H2,1-2H3,(H,24,27)	C22H32N6	CC(C)C1=C2N=C(C=C(N2N=C1)NCC3=CC=CC=C3)NCCCCCCN	380.531				lincs	LSM-6305;	;formula	C22H32N6
chebi:38293				7,8-dicarba-nido-undecaborane(11)		InChI=1S/C2H11B9/c1-2-4-5-3(1)7(1)6(1,2)8(2,4)10(4,5)9(3,5,7)11(6,7,8)10/h1-11H	7,8-dicarba-nido-undecaborane(11)	C2H11B9	132.40774	HBKGEAOSLKEWSP-UHFFFAOYSA-N	[H][B]123[B]45([H])[C]67([H])[C]89([H])[B]11([H])[B]22%10([H])[B]343([H])[B]564([H])[B]785([H])[B]912([H])[B]%10345[H]		chebi:38294		gmelin	260943;	;formula	C2H11B9
chebi:114694				N-[3-(4-chlorophenyl)-5-oxo-4-pyrazolidinyl]-3-methylbenzamide		InChI=1S/C17H16ClN3O2/c1-10-3-2-4-12(9-10)16(22)19-15-14(20-21-17(15)23)11-5-7-13(18)8-6-11/h2-9,14-15,20H,1H3,(H,19,22)(H,21,23)	CC1=CC=CC(=C1)C(=O)NC2C(NNC2=O)C3=CC=C(C=C3)Cl	C17H16ClN3O2	329.781	DKVMDBSQBOIJMP-UHFFFAOYSA-N		chebi:51569		lincs	LSM-26156;	;formula	C17H16ClN3O2
chebi:101752				LSM-13114		InChI=1S/C29H39N3O4/c1-20-16-32(21(2)18-33)28(34)25-13-8-7-12-24(25)23-11-6-5-10-22(23)19-36-27(20)17-31(4)29(35)26-14-9-15-30(26)3/h5-8,10-13,20-21,26-27,33H,9,14-19H2,1-4H3/t20-,21-,26+,27+/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H]4CCCN4C)[C@H](C)CO	C29H39N3O4	PIMBJQHAALXIRA-UXUXNBJMSA-N	493.639				lincs	LSM-13114;	;formula	C29H39N3O4
chebi:77545				trans-2-pentadecenoyl-CoA(4-)		985.87100	CCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(E)-pentadec-2-enoyl-CoA(4-)	trans-pentadec-2-enoyl-CoA(4-)	C36H58N7O17P3S	(2E)-pentadecenoyl-CoA	(E)-2-pentadecenoyl-CoA(4-)	InChI=1S/C36H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h15-16,23-25,29-31,35,46-47H,4-14,17-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-4/b16-15+/t25-,29-,30-,31+,35-/m1/s1	BUFWYEICGKLDLP-OUZMRWKYSA-J		chebi:77331		formula	C36H58N7O17P3S
chebi:107624				N-(5-tert-butyl-2-methoxyphenyl)-3,5-dimethyl-4-isoxazolecarboxamide		302.369	CC1=C(C(=NO1)C)C(=O)NC2=C(C=CC(=C2)C(C)(C)C)OC	HOFZBEATRCYGFE-UHFFFAOYSA-N	InChI=1S/C17H22N2O3/c1-10-15(11(2)22-19-10)16(20)18-13-9-12(17(3,4)5)7-8-14(13)21-6/h7-9H,1-6H3,(H,18,20)	C17H22N2O3				lincs	LSM-18980;	;formula	C17H22N2O3
chebi:92940				8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione		CC(C)CN1C2=C(C(=O)N(C1=O)C)NC(=N2)COC	C12H18N4O3	NBLBCGUCPBXKOV-UHFFFAOYSA-N	InChI=1S/C12H18N4O3/c1-7(2)5-16-10-9(11(17)15(3)12(16)18)13-8(14-10)6-19-4/h7H,5-6H2,1-4H3,(H,13,14)	266.297				lincs	LSM-3194;	;formula	C12H18N4O3
chebi:78946				alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-Glcp6,NAc2-(1->2)-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc,OCH2CH2NH2		C68H115N3O46	2-aminoethyl alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-[alpha-D-glucosyl-(1->4)]-alpha-L-rhamnosyl-(1->3)-6-O,N-diacetyl-beta-D-glucosaminyl-(1->2)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-[alpha-D-glucosyl-(1->4)]-alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminide	1710.63320	2-aminoethyl alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-6-O-acetyl-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranoside	InChI=1S/C68H115N3O46/c1-16-31(78)39(86)45(92)61(99-16)116-57-43(90)33(80)17(2)100-66(57)113-54-49(96)65(104-21(6)50(54)109-62-46(93)40(87)35(82)25(12-72)106-62)112-53-30(71-23(8)76)60(108-28(38(53)85)15-98-24(9)77)115-56-42(89)32(79)19(4)102-68(56)117-58-44(91)34(81)18(3)101-67(58)114-55-48(95)64(103-20(5)51(55)110-63-47(94)41(88)36(83)26(13-73)107-63)111-52-29(70-22(7)75)59(97-11-10-69)105-27(14-74)37(52)84/h16-21,25-68,72-74,78-96H,10-15,69H2,1-9H3,(H,70,75)(H,71,76)/t16-,17-,18-,19-,20-,21-,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-,35+,36+,37+,38+,39+,40-,41-,42+,43+,44+,45+,46+,47+,48+,49+,50-,51-,52+,53+,54-,55-,56+,57+,58+,59+,60-,61-,62+,63+,64-,65-,66-,67-,68-/m0/s1	APBJAYJRWWHTRU-MNBHMCDTSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](COC(C)=O)O[C@@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@@H]4[C@H](O)[C@@H](O)[C@H](C)O[C@H]4O[C@H]4[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@@H](OCCN)[C@@H]5NC(C)=O)O[C@@H](C)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3NC(C)=O)O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	2-aminoethyl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-6-O-acetyl-2-deoxy-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranoside	alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-Glc6,NAc2-(1->2)-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc,OCH2CH2NH2				pmid	24836582;	;formula	C68H115N3O46
chebi:92941				1-(6,8-difluoro-2-methyl-4-quinolinyl)-3-[4-(dimethylamino)phenyl]urea		C19H18F2N4O	CC1=NC2=C(C=C(C=C2C(=C1)NC(=O)NC3=CC=C(C=C3)N(C)C)F)F	356.370	InChI=1S/C19H18F2N4O/c1-11-8-17(15-9-12(20)10-16(21)18(15)22-11)24-19(26)23-13-4-6-14(7-5-13)25(2)3/h4-10H,1-3H3,(H2,22,23,24,26)	JTARFZSNUAGHRB-UHFFFAOYSA-N				lincs	LSM-3195;	;formula	C19H18F2N4O
chebi:80572				Homotrypanothione		N1,N9-Bis(glutathionyl)aminopropylcadaverine	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O	C28H51N9O10S2	InChI=1S/C28H51N9O10S2/c29-17(27(44)45)5-7-21(38)36-19(15-48)25(42)34-13-23(40)32-11-3-1-2-9-31-10-4-12-33-24(41)14-35-26(43)20(16-49)37-22(39)8-6-18(30)28(46)47/h17-20,31,48-49H,1-16,29-30H2,(H,32,40)(H,33,41)(H,34,42)(H,35,43)(H,36,38)(H,37,39)(H,44,45)(H,46,47)/t17-,18-,19-,20-/m0/s1	XMVRDWGUVWNOBX-MUGJNUQGSA-N	737.88900		chebi:16670		kegg	C16567;	;formula	C28H51N9O10S2
chebi:105677				N-(6-fluoro-1,3-benzothiazol-2-yl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-amine		C1COC2=C(O1)C=C3C(=C2)SC(=N3)NC4=NC5=C(S4)C=C(C=C5)F	InChI=1S/C16H10FN3O2S2/c17-8-1-2-9-13(5-8)23-15(18-9)20-16-19-10-6-11-12(7-14(10)24-16)22-4-3-21-11/h1-2,5-7H,3-4H2,(H,18,19,20)	359.401	QSOMZIBTZRYYGF-UHFFFAOYSA-N	C16H10FN3O2S2				lincs	LSM-17040;	;formula	C16H10FN3O2S2
chebi:28111		chebi:20107	chebi:1574		(4-hydroxy-3-methoxyphenyl)acetaldehyde		4-hydroxy-3-methoxybenzeneacetaldehyde	HMPAL	[H]C(=O)Cc1ccc(O)c(OC)c1	homovanillin	GOQGGGANVKPMNH-UHFFFAOYSA-N	(4-Hydroxy-3-methoxyphenyl)acetaldehyde	(4-hydroxy-3-methoxyphenyl)acetaldehyde	C9H10O3	InChI=1S/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3	166.17390	3-Methoxy-4-hydroxyphenylacetaldehyde		chebi:25973	chebi:73359		cas	5703-24-2;	;beilstein	1950767;	;kegg	C05581;	;formula	C9H10O3
chebi:75243		chebi:74336		1-acyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	1-acyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)	1-acyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-phosphatidylinositol(1-)	646.66010	1-acyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-phosphatidylinositol(1-)	1-acyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho-D-myo-inositol(1-)	1-acyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1D-myo-inositol)	1-acyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho-D-myo-inositol(1-)	1-acyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)	C30H47O13PR		chebi:57880		formula	C30H47O13PR
chebi:118578				N-[(2R,3R,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(1-piperidinyl)propanamide		C22H35N3O5S	C1CCN(CC1)CCC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3	GOYHAEMMGZTJNJ-TYPHKJRUSA-N	453.597	InChI=1S/C22H35N3O5S/c26-17-21-20(24-22(27)12-16-25-14-5-2-6-15-25)10-9-18(30-21)11-13-23-31(28,29)19-7-3-1-4-8-19/h1,3-4,7-8,18,20-21,23,26H,2,5-6,9-17H2,(H,24,27)/t18-,20+,21-/m0/s1				lincs	LSM-30027;	;formula	C22H35N3O5S
chebi:31864				Montirelin		C17H24N6O4S	Montirelin				cas	90243-66-6;	;kegg	D02588;	;formula	C17H24N6O4S
chebi:35288		chebi:9993	chebi:22351	chebi:46568		all-trans-violaxanthin		600.87024	CC(\\C=C\\C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C	all-trans-violaxanthin	Violaxanthin	SZCBXWMUOPQSOX-WVJDLNGLSA-N	all-trans-Violaxanthin	(3S,3'S,5R,5'R,6S,6'S)-5,5',6,6'-tetrahydro-5,6:5',6'-diepoxy-beta,beta-carotene-3,3'-diol	(3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'-TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL	E 161e	C40H56O4	(3S,3'S,5R,5'R,6S,6'S)-5,6:5',6'-diepoxy-5,5',6,6'-tetrahydro-beta,beta-carotene-3,3'-diol	InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1		chebi:27295		wikipedia	Violaxanthin;	;pdbechem	XAT;	;kegg	C08614;	;formula	C40H56O4;	;lipid_maps_instance	LMPR01070282;	;beilstein	101269;	;metacyc	CPD1F-133;	;knapsack	C00003787;	;pmid	24032717	24506237	23820691;	;cas	126-29-4;	;hmdb	HMDB03101;	;come	MOL000096;	;reaxys	101269
chebi:65052				tetracosanoyl-CoA(4-)		InChI=1S/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/t34-,38-,39-,40+,44-/m1/s1	C45H78N7O17P3S	1114.12400	CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	tetracosanoyl-coenzyme A(4-)	MOYMQYZWIUKGGY-JBKAVQFISA-J	C24:0-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(tetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] diphosphate}	tetracosanoyl-CoA (4-)	tetracosanoyl-CoA	lignoceroyl-CoA(4-)	C24:0-CoA(4-)		chebi:77332		formula	C45H78N7O17P3S
chebi:38760				mellein		Ochracin	3,4-dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-one	178.18460	InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3	3,4-Dihydro-8-hydroxy-3-methyl-(1H)-2-benzopyran-1-one	KWILGNNWGSNMPA-UHFFFAOYSA-N	3,4-Dihydro-8-hydroxy-3-methylisocoumarin	8-hydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one	C10H10O3	CC1Cc2cccc(O)c2C(=O)O1	8-hydroxy-3-methylisochroman-1-one				cas	17397-85-2;	;pmid	19072711	18838830	20479969	18213494	17363259;	;formula	C10H10O3;	;reaxys	83703
chebi:68282				(+)-diversonol		InChI=1S/C15H18O6/c1-7-5-8(16)12-9(6-7)21-14(2)10(17)3-4-11(18)15(14,20)13(12)19/h5-6,10-11,16-18,20H,3-4H2,1-2H3/t10-,11-,14-,15-/m0/s1	C15H18O6	(1S,4S,4aS,9aR)-1,4,8,9a-tetrahydroxy-4a,6-dimethyl-1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one	Cc1cc(O)c2C(=O)[C@@]3(O)[C@@H](O)CC[C@H](O)[C@]3(C)Oc2c1	GBAMGKOMMOEKIB-GVARAGBVSA-N	294.29980		chebi:26878		pmid	21244021;	;formula	C15H18O6;	;reaxys	1325018
chebi:108354				3-methyl-N-[[4-[(4-methyl-2-pyridinyl)amino]-4-oxobutan-2-ylidene]amino]benzamide		ABKVUTDWVSGKNK-UHFFFAOYSA-N	324.378	InChI=1S/C18H20N4O2/c1-12-5-4-6-15(9-12)18(24)22-21-14(3)11-17(23)20-16-10-13(2)7-8-19-16/h4-10H,11H2,1-3H3,(H,22,24)(H,19,20,23)	CC1=CC(=NC=C1)NC(=O)CC(=NNC(=O)C2=CC(=CC=C2)C)C	C18H20N4O2		chebi:22723		lincs	LSM-19730;	;formula	C18H20N4O2
chebi:113534				3-(3,4,5-trimethoxyphenyl)-2-propenal		COC1=CC(=CC(=C1OC)OC)C=CC=O	InChI=1S/C12H14O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-8H,1-3H3	C12H14O4	222.238	XDSHNNRBLSBDAP-UHFFFAOYSA-N		chebi:23245		lincs	LSM-24949;	;formula	C12H14O4
chebi:6084				Jasmone		cis-Jasmone	164.245	Jasmone	C11H16O	XMLSXPIVAXONDL-PLNGDYQASA-N	CC\\C=C/CC1=C(C)CCC1=O	InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-		chebi:3992		cas	488-10-8;	;kegg	C08490;	;knapsack	C00029353	C00001313;	;formula	C11H16O
chebi:35975				5-oxo monocarboxylic acid anion		5-oxo monocarboxylic acid anions		chebi:35902		
chebi:70214				dichotomide VI		C14H11N3O3	InChI=1S/C14H11N3O3/c1-6(18)11-13-8(5-9(16-11)14(15)20)7-3-2-4-10(19)12(7)17-13/h2-5,17,19H,1H3,(H2,15,20)	CC(=O)c1nc(cc2c3cccc(O)c3[nH]c12)C(N)=O	BQCOVTPWSCEKDZ-UHFFFAOYSA-N	1-acetyl-8-hydroxy-9H-beta-carboline-3-carboxamide	269.25540		chebi:29347	chebi:76224		pmid	21090796;	;formula	C14H11N3O3
chebi:121132				3,4-dihydro-1H-isoquinolin-2-yl-[1-(8-quinolinylsulfonyl)-2-pyrrolidinyl]methanone		InChI=1S/C23H23N3O3S/c27-23(25-15-12-17-6-1-2-7-19(17)16-25)20-10-5-14-26(20)30(28,29)21-11-3-8-18-9-4-13-24-22(18)21/h1-4,6-9,11,13,20H,5,10,12,14-16H2	421.514	C1CC(N(C1)S(=O)(=O)C2=CC=CC3=C2N=CC=C3)C(=O)N4CCC5=CC=CC=C5C4	ZVVNHGCZSHVFOA-UHFFFAOYSA-N	C23H23N3O3S		chebi:22475		lincs	LSM-32575;	;formula	C23H23N3O3S
chebi:72829		chebi:75159		1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		1,2-dipalmitoyl-sn-3-phosphatidylglycerol(1-)	PG(16:0/16:0)(1-)	(2R)-2,3-bis(hexadecanoyloxy)propyl (2S)-2,3-dihydroxypropyl phosphate	InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)/p-1/t35-,36+/m0/s1	BIABMEZBCHDPBV-MPQUPPDSSA-M	1,2-dihexanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)	PG(16:0/16:0)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC	C38H74O10P	721.96190	1,2-dihexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)		chebi:75195	chebi:64716		formula	C38H74O10P	721.96190
chebi:67900				salvinorin A		[H][C@]1(C[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]23[H])C(=O)OC)C(=O)O1)c1ccoc1	InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1	(2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-2-(furan-3-yl)-6a,10bdimethyl-4,10-dioxododecahydro-1H-benzo[f]isochromene-7-carboxylate	C23H28O8	OBSYBRPAKCASQB-AGQYDFLVSA-N	432.46360	Divinorin A				cas	83729-01-5;	;pmid	21338114;	;formula	C23H28O8
chebi:30479				trihydrogen(1+)		[H3](+)	3.02382	H3	H3+	InChI=1S/H3/h1H2/q+1	QWLPJNYQVKBMAN-UHFFFAOYSA-N	H3(+)	[H][H+][H]	trihydrogen(1+)				cas	28132-48-1;	;gmelin	249;	;formula	H3
chebi:69772				brachystemidine B		[(2R)-2-(2-methoxy-5-oxopyrrolidin-1-yl)-2,5-dihydrofuran-3-yl]methyl1H-pyrrole-2-carboxylate	COC1CCC(=O)N1[C@@H]1OCC=C1COC(=O)c1ccc[nH]1	IDTBQXSKCCAGNA-ARLHGKGLSA-N	306.31380	C15H18N2O5	InChI=1S/C15H18N2O5/c1-20-13-5-4-12(18)17(13)14-10(6-8-21-14)9-22-15(19)11-3-2-7-16-11/h2-3,6-7,13-14,16H,4-5,8-9H2,1H3/t13?,14-/m1/s1				pmid	21634415;	;formula	C15H18N2O5
chebi:57813				quercetin 3,3',7-trissulfate(3-)		5-hydroxy-2-[4-hydroxy-3-(sulfonatooxy)phenyl]-4-oxo-4H-chromene-3,7-diyl disulfate	Oc1ccc(cc1OS([O-])(=O)=O)-c1oc2cc(OS([O-])(=O)=O)cc(O)c2c(=O)c1OS([O-])(=O)=O	C15H7O16S3	InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-3	539.40100	WWSKELVNYRIPTL-UHFFFAOYSA-K	quercetin 3,3',7-trissulfate trianion		chebi:58958		beilstein	6557088;	;metacyc	QUERCETIN-337-TRISSULFATE;	;formula	C15H7O16S3
chebi:1634				3-Oxodecanoyl-[acp]		3-Oxodecanoyl-[acp]	CCCCCCCC(=O)CC(=O)S[*]	C10H17O2SR	3-Oxodecanoyl-[acyl-carrier protein]		chebi:84646		kegg	C05753;	;formula	C10H17O2SR
chebi:99941				N-[(4-chlorophenyl)methyl]-2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(2-methoxy-1-oxoethyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		XHJSWNOOJCOHJI-OAGGEKHMSA-N	382.839	C18H23ClN2O5	InChI=1S/C18H23ClN2O5/c1-25-11-18(24)21-15-7-6-14(26-16(15)10-22)8-17(23)20-9-12-2-4-13(19)5-3-12/h2-7,14-16,22H,8-11H2,1H3,(H,20,23)(H,21,24)/t14-,15-,16+/m1/s1	COCC(=O)N[C@@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NCC2=CC=C(C=C2)Cl				lincs	LSM-11320;	;formula	C18H23ClN2O5
chebi:99773				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		InChI=1S/C28H30N4O6/c1-36-20-8-5-17(6-9-20)31-28(35)32-18-7-10-24-22(12-18)23-13-21(37-25(16-33)27(23)38-24)14-26(34)30-15-19-4-2-3-11-29-19/h2-12,21,23,25,27,33H,13-16H2,1H3,(H,30,34)(H2,31,32,35)/t21-,23-,25-,27+/m1/s1	518.562	C28H30N4O6	FWDZHOQSJMEDFJ-UFUIAINPSA-N	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=N5				lincs	LSM-11152;	;formula	C28H30N4O6
chebi:34448				5,6,7,8-tetrahydro-2-naphthol		5,6,7,8-tetrahydro-2-naphthalenol	C10H12O	6-tetralinol	2-hydroxy-5,6,7,8-tetrahydronaphthalene	5,6,7,8-tetrahydronaphthalen-2-ol	5,6,7,8-Tetrahydro-2-naphthol	6-hydroxy-1,2,3,4-tetrahydronaphthalene	5,6,7,8-tetrahydro-2-hydroxynaphthalene	148.20168	6-hydroxytetralin	UMKXSOXZAXIOPJ-UHFFFAOYSA-N	5,6,7,8-tetrahydro-beta-naphthol	Oc1ccc2CCCCc2c1	InChI=1S/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2				cas	1125-78-6;	;kegg	C14309;	;reaxys	1101302;	;formula	C10H12O
chebi:100321				N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]-2-pyrazinecarboxamide		434.511	InChI=1S/C20H26N4O5S/c1-14-3-2-4-16(11-14)30(27,28)24-17-6-5-15(29-19(17)13-25)7-8-23-20(26)18-12-21-9-10-22-18/h2-4,9-12,15,17,19,24-25H,5-8,13H2,1H3,(H,23,26)/t15-,17-,19-/m0/s1	C20H26N4O5S	CC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCNC(=O)C3=NC=CN=C3	LUVVHBIYDBULDN-IEZWGBDMSA-N				lincs	LSM-11696;	;formula	C20H26N4O5S
chebi:51973				9-cis-epoxycarotenoid		C\\C([*])=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C	419.61880	C29H39O2R	a 9-cis-epoxycarotenoid		chebi:23043		formula	C29H39O2R
chebi:84493				(omega-1)-ethyl fatty acid anion		C3H5O2R	(omega-1)-ethyl fatty acid		chebi:76619		formula	C3H5O2R
chebi:5066				fisetinidol		3,7,3',4'-Tetrahydroxyflavan	C15H14O5	VFZYLYJWCROVLO-DZGCQCFKSA-N	InChI=1S/C15H14O5/c16-10-3-1-8-5-13(19)15(20-14(8)7-10)9-2-4-11(17)12(18)6-9/h1-4,6-7,13,15-19H,5H2/t13-,15+/m0/s1	274.26870	O[C@H]1Cc2ccc(O)cc2O[C@@H]1c1ccc(O)c(O)c1	(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol				wikipedia	Fisetinidol;	;lincs	LSM-4014;	;kegg	C09735;	;formula	C15H14O5;	;lipid_maps_instance	LMPK12020013;	;cas	490-49-3;	;reaxys	91218;	;knapsack	C00008822;	;pmid	11933117	21799697	21660093	21830887
chebi:2862				Arylamide		Arylamide	C7H6NOR	120.129	[*]C(=O)Nc1ccccc1				kegg	C00484;	;formula	C7H6NOR
chebi:119545				N-[[(2S,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@@H](C)CO	InChI=1S/C29H36N4O5/c1-20-17-33(21(2)19-34)28(36)24-13-23(8-11-29(37)9-4-5-10-29)16-31-27(24)38-25(20)18-32(3)26(35)14-22-7-6-12-30-15-22/h6-7,12-13,15-16,20-21,25,34,37H,4-5,9-10,14,17-19H2,1-3H3/t20-,21-,25+/m0/s1	C29H36N4O5	XZDMLRGMHLQVSQ-STWLZBDKSA-N	520.621		chebi:35618		lincs	LSM-30992;	;formula	C29H36N4O5
chebi:98169				LSM-9548		MTAIFDHMXJWVCS-YHEJVBIMSA-N	C22H27N3O6S	CC1=CC=CC=C1S(=O)(=O)N2[C@H]3CN4C(=O)C=CC=C4[C@@H]2[C@@H]([C@H]3CO)C(=O)NCCOC	461.533	InChI=1S/C22H27N3O6S/c1-14-6-3-4-8-18(14)32(29,30)25-17-12-24-16(7-5-9-19(24)27)21(25)20(15(17)13-26)22(28)23-10-11-31-2/h3-9,15,17,20-21,26H,10-13H2,1-2H3,(H,23,28)/t15-,17-,20+,21+/m0/s1		chebi:35358		lincs	LSM-9548;	;formula	C22H27N3O6S
chebi:64828				2,6-dimethylbenzoate		InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)/p-1	2,6-dimethylbenzoate anion	Cc1cccc(C)c1C([O-])=O	2,6-dimethylbenzoate	HCBHQDKBSKYGCK-UHFFFAOYSA-M	C9H9O2	149.16660		chebi:64813		reaxys	3664819;	;formula	C9H9O2
chebi:115388				3-fluoro-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-11-19(27-23(29)17-6-5-7-18(25)10-17)8-9-20(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16+,22-/m0/s1	DKOCUBLREHHOPE-DMPWYTOCSA-N	C24H30FN3O4	443.512	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-26845;	;formula	C24H30FN3O4
chebi:4427				Deoxynupharidine		Deoxynupharidine	233.350	VACYOTYBTLYIEB-NEBZKDRISA-N	C15H23NO	InChI=1S/C15H23NO/c1-11-3-5-14-12(2)4-6-15(16(14)9-11)13-7-8-17-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12+,14-,15-/m0/s1	C[C@H]1CC[C@H]2[C@H](C)CC[C@H](N2C1)c1ccoc1				cas	1143-54-0;	;kegg	C09945;	;knapsack	C00001971;	;formula	C15H23NO
chebi:113680				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide		InChI=1S/C32H36N4O5S/c1-20-16-36(21(2)19-37)32(39)24-8-7-10-26(33-30(38)31-34-25-9-5-6-11-28(25)42-31)29(24)41-27(20)18-35(3)17-22-12-14-23(40-4)15-13-22/h5-15,20-21,27,37H,16-19H2,1-4H3,(H,33,38)/t20-,21+,27+/m1/s1	C32H36N4O5S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC4=CC=CC=C4S3)O[C@H]1CN(C)CC5=CC=C(C=C5)OC)[C@@H](C)CO	588.719	MFEIQJUBWNYYTI-BUEREQSYSA-N				lincs	LSM-25112;	;formula	C32H36N4O5S
chebi:88052				prenyl phosphate(2-)		prenyl phosphate dianion	dimethylallyl phosphate	[O-]P(=O)([O-])OCC=C(C)C	C5H9O4P	3,3-dimethylallyl phosphate	MQCJHQBRIPSIKA-UHFFFAOYSA-L	InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H2,6,7,8)/p-2	3-methylbut-2-en-1-yl phosphate	164.097				pmid	26083743;	;formula	C5H9O4P;	;metacyc	CPD-14332
chebi:101355				IPA-3		S(SC=1C(=CC=C2C=CC=CC12)O)C=3C(=CC=C4C=CC=CC34)O	Bis(2-hydroxy-1-naphthyl) disulfide	350.457	C20H14O2S2	1,1'-disulfanediyldi(naphthalen-2-ol)	1,1'-Dithiodi-2-naphthol	InChI=1S/C20H14O2S2/c21-17-11-9-13-5-1-3-7-15(13)19(17)23-24-20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H	RFAXLXKIAKIUDT-UHFFFAOYSA-N		chebi:35489		cas	42521-82-4;	;pmid	26379399	27012601	24750049	26863260	26912410	26949163;	;formula	C20H14O2S2;	;reaxys	2598991
chebi:36578				pyrithione		On1ccccc1=S	1-hydroxypyridine-2-thione	1-hydroxyl-1H-pyridine-2-thione	1-hydroxypyridine-2(1H)-thione	C5H5NOS	YBBJKCMMCRQZMA-UHFFFAOYSA-N	InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H	pyrithione	1-hydroxy-2-pyridinethione	127.16400				beilstein	109936;	;formula	C5H5NOS;	;gmelin	913415;	;cas	1121-30-8;	;reaxys	109936;	;pmid	19967345
chebi:98679				2-[(3R,6aS,8S,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-thiazolyl)acetamide		C1C[C@H]2[C@@H](COC[C@@H](CN2)O)O[C@@H]1CC(=O)NC3=NC=CS3	C14H21N3O4S	327.401	LPUMVFGYOYFXDR-NOOOWODRSA-N	InChI=1S/C14H21N3O4S/c18-9-6-16-11-2-1-10(21-12(11)8-20-7-9)5-13(19)17-14-15-3-4-22-14/h3-4,9-12,16,18H,1-2,5-8H2,(H,15,17,19)/t9-,10+,11+,12-/m1/s1				lincs	LSM-10058;	;formula	C14H21N3O4S
chebi:96980				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide		BGKHIKCFNCIYGU-SBHAEUEKSA-N	C23H35N5O5S	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)N=N2)[C@H](C)CO	493.621	InChI=1S/C23H35N5O5S/c1-17-8-5-6-9-22(17)34(31,32)26(4)14-21-18(2)12-28(19(3)15-29)23(30)10-7-11-27-13-20(16-33-21)24-25-27/h5-6,8-9,13,18-19,21,29H,7,10-12,14-16H2,1-4H3/t18-,19-,21+/m1/s1		chebi:24995		lincs	LSM-8359;	;formula	C23H35N5O5S
chebi:125332				5-[(3-chlorophenoxy)methyl]-N-(4-methyl-2-thiazolyl)-2-furancarboxamide		InChI=1S/C16H13ClN2O3S/c1-10-9-23-16(18-10)19-15(20)14-6-5-13(22-14)8-21-12-4-2-3-11(17)7-12/h2-7,9H,8H2,1H3,(H,18,19,20)	348.806	KFOOHRHDHDMWHL-UHFFFAOYSA-N	C16H13ClN2O3S	CC1=CSC(=N1)NC(=O)C2=CC=C(O2)COC3=CC(=CC=C3)Cl		chebi:35618		lincs	LSM-36804;	;formula	C16H13ClN2O3S
chebi:33947				threose		C4H8O4		chebi:26992		formula	C4H8O4
chebi:18307		chebi:22100	chebi:42751	chebi:9811	chebi:13487	chebi:13495		UDP-D-galactose		uridine 5'-[3-(D-galactopyranosyl) dihydrogen diphosphate]	HSCJRCZFDFQWRP-LNYDKVEPSA-N	OC[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O	Uridinediphosphogalactose	Uridine diphosphate galactose	Udp galactose	UDP-D-galactose	InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14?/m1/s1	UDP-D-galactopyranose	Udpgal	566.30186	C15H24N2O17P2	UDPgalactose	Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-galactopyranosyl ester	Uridine diphosphogalactose	Uridine pyrophosphogalactose		chebi:17297		beilstein	773447;	;pdbechem	GDU;	;kegg	C00052;	;hmdb	HMDB00302;	;formula	C15H24N2O17P2;	;cas	2956-16-3;	;drugbank	DB03501;	;pmid	24041039	19699703;	;reaxys	773447
chebi:76360				(2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA(4-)		NVOWZIBKQIWTDG-ADUCOSNASA-J	C45H64N7O17P3S	(2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA	1100.01300	InChI=1S/C45H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:58856		formula	C45H64N7O17P3S
chebi:90984				20(S),25-dihydroxyvitamin D3		C27H44O3	AXQUXCALTGAWTH-JOLZSRLISA-N	InChI=1S/C27H44O3/c1-19-9-12-22(28)18-21(19)11-10-20-8-6-16-26(4)23(20)13-14-24(26)27(5,30)17-7-15-25(2,3)29/h10-11,22-24,28-30H,1,6-9,12-18H2,2-5H3/b20-10+,21-11-/t22-,23-,24-,26-,27-/m0/s1	416.637	(3S,5Z,7E)-9,10-secocholesta-5,7,10-triene-3,20,25-triol	20S,25(OH)2D3	C1[C@]2([C@](/C(=C/C=C/3\\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CCCC(C)(C)O)O)[H])[H])C	20S,25-dihydroxycholecalciferol				reaxys	22571896;	;formula	C27H44O3;	;pmid	25727742	26367019
chebi:104266				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C26H41N3O5	CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCOCC3)C	WMGIIIYIYFXVGX-GLDPYIMESA-N	InChI=1S/C26H41N3O5/c1-6-25(30)27-21-7-8-23-22(13-21)26(31)28(4)16-24(32-5)18(2)14-29(19(3)17-34-23)15-20-9-11-33-12-10-20/h7-8,13,18-20,24H,6,9-12,14-17H2,1-5H3,(H,27,30)/t18-,19+,24-/m0/s1	475.622		chebi:24995		lincs	LSM-15631;	;formula	C26H41N3O5
chebi:97743				(2S,3S,3aR,9bR)-7-(cyclohexen-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)-3-(hydroxymethyl)-6-oxo-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CCCN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CCCCC4)[C@@H]([C@H]1C(=O)NC5CC6=CC=CC=C6C5)CO	InChI=1S/C30H37N3O3/c1-2-14-32-27-24(17-33-26(27)13-12-23(30(33)36)19-8-4-3-5-9-19)25(18-34)28(32)29(35)31-22-15-20-10-6-7-11-21(20)16-22/h6-8,10-13,22,24-25,27-28,34H,2-5,9,14-18H2,1H3,(H,31,35)/t24-,25-,27+,28-/m0/s1	C30H37N3O3	OSYNMQZPZHDZRS-KWNVVKLJSA-N	487.634		chebi:22475		lincs	LSM-9122;	;formula	C30H37N3O3
chebi:107261				2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-8-purinyl)thio]-N-(6-methyl-2-pyridinyl)acetamide		C17H20N6O3S	CCN1C2=C(N=C1SCC(=O)NC3=CC=CC(=N3)C)N(C(=O)N(C2=O)C)C	InChI=1S/C17H20N6O3S/c1-5-23-13-14(21(3)17(26)22(4)15(13)25)20-16(23)27-9-12(24)19-11-8-6-7-10(2)18-11/h6-8H,5,9H2,1-4H3,(H,18,19,24)	388.446	YMIPTERHPHSLKP-UHFFFAOYSA-N				lincs	LSM-18615;	;formula	C17H20N6O3S
chebi:121952				2-cyano-N-(2,4-dichlorophenyl)-3-[5-(2-methylcyclopropyl)-2-furanyl]-2-propenamide		361.223	C18H14Cl2N2O2	WZTWKKZBWRGELO-UHFFFAOYSA-N	CC1CC1C2=CC=C(O2)C=C(C#N)C(=O)NC3=C(C=C(C=C3)Cl)Cl	InChI=1S/C18H14Cl2N2O2/c1-10-6-14(10)17-5-3-13(24-17)7-11(9-21)18(23)22-16-4-2-12(19)8-15(16)20/h2-5,7-8,10,14H,6H2,1H3,(H,22,23)		chebi:48847		lincs	LSM-33395;	;formula	C18H14Cl2N2O2
chebi:77080				(3S)-hydroxyhexadecanedioyl-CoA(5-)		3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-15-carboxy-3-hydroxypentadecananoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(3S)-hydroxyhexadecanedioyl-CoA	(3S)-hydroxyhexadecanedioyl-coenzyme A(5-)	1046.88800	C37H59N7O20P3S	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCC([O-])=O	(3S)-OH-C16:0-DCA-CoA(5-)	InChI=1S/C37H64N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-25,30-32,36,45,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/p-5/t24-,25+,30+,31+,32-,36+/m0/s1	QNUDSTASHBDCFR-SVVIZOHVSA-I	S-3-hydroxyhexadecanedioyl-CoA(5-)				formula	C37H59N7O20P3S
chebi:119525				(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-2-[[methyl(propyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		415.570	C24H37N3O3	RJPYWVJCIKXYIX-CNNODRBYSA-N	InChI=1S/C24H37N3O3/c1-7-11-26(6)15-22-18(4)14-27(19(5)16-28)24(29)21-12-20(10-8-9-17(2)3)13-25-23(21)30-22/h12-13,17-19,22,28H,7,9,11,14-16H2,1-6H3/t18-,19-,22+/m0/s1	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CCC(C)C)[C@@H](C)CO)C		chebi:35618		lincs	LSM-30972;	;formula	C24H37N3O3
chebi:74324				L-glyceric acid		OC[C@H](O)C(O)=O	(S)-Glyceric acid	C3H6O4	106.07730	(2S)-2,3-dihydroxypropanoic acid	InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m0/s1	RBNPOMFGQQGHHO-REOHCLBHSA-N		chebi:33508		cas	28305-26-2;	;hmdb	HMDB06372;	;reaxys	1721419;	;formula	C3H6O4
chebi:86063				O-decenoylcarnitine		decenoylcarnitine	O-decenoylcarnitines	313.43230	C[N+](C)(C)CC(CC([O-])=O)OC([*])=O	C17H31NO4		chebi:17387		formula	C17H31NO4
chebi:98834				LSM-10213		KEOFNYFHDQHRAV-RXYILKCJSA-N	C29H35N3O3	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	473.608	InChI=1S/C29H35N3O3/c1-21-16-32(22(2)19-33)29(34)27-11-7-6-10-26(27)25-9-5-4-8-24(25)20-35-28(21)18-31(3)17-23-12-14-30-15-13-23/h4-15,21-22,28,33H,16-20H2,1-3H3/t21-,22-,28+/m0/s1		chebi:18000		lincs	LSM-10213;	;formula	C29H35N3O3
chebi:117961				2-[(2S,3R,6R)-3-[[(cyclohexylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(phenylmethyl)acetamide		HHODKCKBDGVCKH-XUVXKRRUSA-N	C1CCC(CC1)NC(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC=CC=C3	401.500	InChI=1S/C22H31N3O4/c26-15-20-19(25-22(28)24-17-9-5-2-6-10-17)12-11-18(29-20)13-21(27)23-14-16-7-3-1-4-8-16/h1,3-4,7-8,11-12,17-20,26H,2,5-6,9-10,13-15H2,(H,23,27)(H2,24,25,28)/t18-,19+,20+/m0/s1	C22H31N3O4				lincs	LSM-29410;	;formula	C22H31N3O4
chebi:131045				1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5=CC=C(C=C5)C(F)(F)F	C41H49F3N4O5	InChI=1S/C41H49F3N4O5/c1-27-23-48(28(2)26-49)39(50)35-22-33(45-40(51)46-36-14-9-12-31-11-5-6-13-34(31)36)19-20-37(35)53-29(3)10-7-8-21-52-38(27)25-47(4)24-30-15-17-32(18-16-30)41(42,43)44/h5-6,9,11-20,22,27-29,38,49H,7-8,10,21,23-26H2,1-4H3,(H2,45,46,51)/t27-,28+,29-,38-/m1/s1	734.848	IOGICXGLCRDSGV-NWPSSHFQSA-N		chebi:24995		lincs	LSM-42593;	;formula	C41H49F3N4O5
chebi:80810				Carthamin		InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-47,52-58,60-63H,14-15H2/b11-5+,12-6+,21-13-/t24-,25-,30-,31-,32+,33+,34-,35-,40-,41-,42+,43-/m1/s1	910.78040	C43H42O22	OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)[C@@]1(O)C(=O)\\C(=C/C2=C(O)[C@@](O)(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)=C(C(=O)/C=C/c3ccc(O)cc3)C2=O)C(=O)C(C(=O)\\C=C\\c2ccc(O)cc2)=C1O	WLYGSPLCNKYESI-RSUQVHIMSA-N		chebi:24689		cas	36338-96-2;	;kegg	C16941;	;formula	C43H42O22
chebi:66776				Porrigenic acid		GDCBVHSUEZTUIW-NRJQCZOGSA-N	310.42840	CCCC[C@H](O)\\C=C\\C=C\\C(=O)CCCCCCCC(O)=O	InChI=1S/C18H30O4/c1-2-3-11-16(19)13-9-10-14-17(20)12-7-5-4-6-8-15-18(21)22/h9-10,13-14,16,19H,2-8,11-12,15H2,1H3,(H,21,22)/b13-9+,14-10+/t16-/m0/s1	C18H30O4	(14S)-(10E,12E)-14-hydroxy-9-oxo-10,12-octadecadienoic acid				pmid	18057752;	;formula	C18H30O4
chebi:57292				succinyl-CoA(5-)		S-(hydrogen succinyl)CoA(5-)	S-(3-carboxy-propionyl)-CoA(5-)	succinyl-CoA	C25H35N7O19P3S	succinyl-coenzyme A(5-)	VNOYUJKHFWYWIR-ITIYDSSPSA-I	InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t13-,18-,19-,20+,24-/m1/s1	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC([O-])=O	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxylatopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]diphosphate}	succinyl-CoA pentaanion	862.56700				formula	C25H35N7O19P3S
chebi:101348				(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-[3-[dimethylamino(oxo)methyl]phenyl]phenyl]-3-(2-hydroxyethyl)-N-(phenylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		LFBXRJWXGRWLKM-OJFHYHFNSA-N	C36H40N4O4S	624.795	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)C(=O)N(C)C)C(=O)NCC5=CC=CC=C5	InChI=1S/C36H40N4O4S/c1-36(2,3)45(44)40-23-29-21-30(34(42)37-22-24-11-7-6-8-12-24)38-33(32(29)31(40)17-18-41)27-15-9-13-25(19-27)26-14-10-16-28(20-26)35(43)39(4)5/h6-16,19-21,31,41H,17-18,22-23H2,1-5H3,(H,37,42)/t31-,45-/m1/s1				lincs	LSM-12713;	;formula	C36H40N4O4S
chebi:118823				N-[(2-fluorophenyl)methyl]-2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		448.510	InChI=1S/C22H25FN2O5S/c1-15-6-9-18(10-7-15)31(28,29)25-20-11-8-17(30-21(20)14-26)12-22(27)24-13-16-4-2-3-5-19(16)23/h2-11,17,20-21,25-26H,12-14H2,1H3,(H,24,27)/t17-,20-,21+/m1/s1	HGNKQCISEGSFPB-UIFIKXQLSA-N	C22H25FN2O5S	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC=CC=C3F		chebi:35358		lincs	LSM-30272;	;formula	C22H25FN2O5S
chebi:95112				(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-2-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol		454.473	NSKGQURZWSPSBC-VCUPSGBRSA-N	InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15?,16-,17+/m1/s1	C1[C@H]([C@@H](C([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N	C17H34N4O10				lincs	LSM-6376;	;formula	C17H34N4O10
chebi:94286				3,5-bis[[2-(4-fluorophenyl)-2-oxoethyl]thio]-4-isothiazolecarbonitrile		C20H12F2N2O2S3	446.517	InChI=1S/C20H12F2N2O2S3/c21-14-5-1-12(2-6-14)17(25)10-27-19-16(9-23)20(29-24-19)28-11-18(26)13-3-7-15(22)8-4-13/h1-8H,10-11H2	C1=CC(=CC=C1C(=O)CSC2=C(C(=NS2)SCC(=O)C3=CC=C(C=C3)F)C#N)F	IECBSRBZPZTUKJ-UHFFFAOYSA-N		chebi:76224		lincs	LSM-4913;	;formula	C20H12F2N2O2S3
chebi:70968				15-methylhexadecaphytosphingosine		(2S,3S,4R)-2-amino-15-methylhexadecane-1,3,4-triol	4-hydroxy-15-methylhexadecasphinganine	303.48060	InChI=1S/C17H37NO3/c1-14(2)11-9-7-5-3-4-6-8-10-12-16(20)17(21)15(18)13-19/h14-17,19-21H,3-13,18H2,1-2H3/t15-,16+,17-/m0/s1	CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO	4-R-hydroxy-15-methylhexadecasphinganine	C17H37NO3	LKHKEQFLKWCGTG-BBWFWOEESA-N		chebi:22478		formula	C17H37NO3
chebi:39959				(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine		InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1	(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine	[H][C@@]1(CC[C@@]([H])([C@@H](N)C1)c1cc(F)c(F)cc1F)N1CCn2c(C1)nnc2C(F)(F)F	(1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE	C18H19F6N5	419.36740	CNKRZILQBKJWDS-WMFXKJRFSA-N				beilstein	11103093;	;pdbechem	417;	;pmid	17433672;	;formula	C18H19F6N5;	;reaxys	11103093
chebi:67551				cochinchinone G		380.43370	C23H24O5	CC(C)=CCC\\C(C)=C\\COc1cc(O)c2c(c1)oc1ccc(O)cc1c2=O	3-geranyloxy-1,7-dihydroxyxanthone	USYHWJOVIHODCM-OQLLNIDSSA-N	3-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-1,7-dihydroxy-9H-xanthen-9-one	InChI=1S/C23H24O5/c1-14(2)5-4-6-15(3)9-10-27-17-12-19(25)22-21(13-17)28-20-8-7-16(24)11-18(20)23(22)26/h5,7-9,11-13,24-25H,4,6,10H2,1-3H3/b15-9+		chebi:51149	chebi:35618		pmid	21428375;	;formula	C23H24O5;	;reaxys	21262717
chebi:108042				6-amino-5-cyano-2-[[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]methyl]-4-phenyl-4H-pyran-3-carboxylic acid ethyl ester		C24H22N4O3S	RTKWILSYKYJSQX-UHFFFAOYSA-N	InChI=1S/C24H22N4O3S/c1-4-30-24(29)21-19(13-32-23-17(11-25)14(2)10-15(3)28-23)31-22(27)18(12-26)20(21)16-8-6-5-7-9-16/h5-10,20H,4,13,27H2,1-3H3	CCOC(=O)C1=C(OC(=C(C1C2=CC=CC=C2)C#N)N)CSC3=C(C(=CC(=N3)C)C)C#N	446.523		chebi:35683		lincs	LSM-19419;	;formula	C24H22N4O3S
chebi:92067				1-methyl-4-[(4-methylphenyl)thio]-3-nitro-2-quinolinone		C17H14N2O3S	CC1=CC=C(C=C1)SC2=C(C(=O)N(C3=CC=CC=C32)C)[N+](=O)[O-]	326.371	InChI=1S/C17H14N2O3S/c1-11-7-9-12(10-8-11)23-16-13-5-3-4-6-14(13)18(2)17(20)15(16)19(21)22/h3-10H,1-2H3	YPRWBCIJAZDVIK-UHFFFAOYSA-N				lincs	LSM-2059;	;formula	C17H14N2O3S
chebi:79244				(3R,12R)-3,12-dihydroxytridecanoic acid		(3R,12R)-3,12-dihydroxytridecanoic acid	InChI=1S/C13H26O4/c1-11(14)8-6-4-2-3-5-7-9-12(15)10-13(16)17/h11-12,14-15H,2-10H2,1H3,(H,16,17)/t11-,12-/m1/s1	(R,R)-3,12-dihydroxytridecanoic acid	HPJWICKUAUMTPD-VXGBXAGGSA-N	246.34310	C13H26O4	C[C@@H](O)CCCCCCCC[C@@H](O)CC(O)=O		chebi:15904	chebi:61355	chebi:78954	chebi:35972		formula	C13H26O4
chebi:89632				Methyl (methylthio)methyl disulfide		2,4,5-Trithiahexane	Disulfide, methyl (methylthio)methyl	Methyl methylthiomethyl disulfide	1-(Methylthio)dimethyl disulfide	MYIOBINSHMEDEY-UHFFFAOYSA-N	CSCSSC	2,3,5-Trithiahexane	140.294	C3H8S3	Methyl(methylthio)methyl disulphide	InChI=1S/C3H8S3/c1-4-3-6-5-2/h3H2,1-2H3	(methyldisulfanyl)(methylsulfanyl)methane	(methyldithio)(methylthio)-Methane		chebi:35489		cas	42474-44-2;	;hmdb	HMDB31875;	;pmid	17314143;	;formula	C3H8S3
chebi:86957				vanillyl alcohol diacetate		238.23660	COc1cc(COC(C)=O)ccc1OC(C)=O	C12H14O5	[4-(acetyloxy)-3-methoxyphenyl]methyl acetate	ZOQJJSKHULYOOA-UHFFFAOYSA-N	InChI=1S/C12H14O5/c1-8(13)16-7-10-4-5-11(17-9(2)14)12(6-10)15-3/h4-6H,7H2,1-3H3		chebi:47622	chebi:25235		formula	C12H14O5
chebi:69870				ajugaciliatin I		[(1S,2R,4S,4aR,5R,8aR)-5-[(acetyloxy)methyl]-4,5-dihydroxy-1,2-dimethyl-1-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydronaphthalen-4a(2H)-yl]methyl (2E)-2-methylbut-2-enoate	AMVXZRRATHTNNC-PIJHPVSDSA-N	InChI=1S/C27H40O8/c1-6-17(2)24(31)35-16-27-21(8-7-10-26(27,32)15-34-19(4)28)25(5,18(3)12-22(27)29)11-9-20-13-23(30)33-14-20/h6,13,18,21-22,29,32H,7-12,14-16H2,1-5H3/b17-6+/t18-,21-,22+,25+,26+,27+/m1/s1	492.60170	C\\C=C(/C)C(=O)OC[C@@]12[C@@H](O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)COC(C)=O	18-acetoxy-4alpha,6alpha-dihydroxy-19-tigloyloxy-neo-clerod-13-en-15,16-olide	C27H40O8		chebi:51702	chebi:50523	chebi:47622	chebi:49193		pmid	21682262;	;formula	C27H40O8;	;reaxys	21728541
chebi:81950				Ammonium sulfamate		InChI=1S/H3NO3S.H3N/c1-5(2,3)4;/h(H3,1,2,3,4);1H3	H6N2O3S	114.12400	GEHMBYLTCISYNY-UHFFFAOYSA-N	[NH4+].NS([O-])(=O)=O				cas	7773-06-0;	;kegg	C18773;	;formula	H6N2O3S
chebi:69701				griffithane B		COc1cc(CCCc2ccc(OC)c(O)c2OC)ccc1O	C18H22O5	3-[3-(4-hydroxy-3-methoxyphenyl)propyl]-2,6-dimethoxyphenol	SJGYVNCWNFAEPN-UHFFFAOYSA-N	1-(3-hydroxy-2,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)propane	318.36430	InChI=1S/C18H22O5/c1-21-15-10-8-13(18(23-3)17(15)20)6-4-5-12-7-9-14(19)16(11-12)22-2/h7-11,19-20H,4-6H2,1-3H3		chebi:51681		pmid	21919533;	;formula	C18H22O5;	;reaxys	21975540
chebi:122149				9-ethyl-3-carbazolamine		210.275	CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31	C14H14N2	OXEUETBFKVCRNP-UHFFFAOYSA-N	InChI=1S/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3				lincs	LSM-33592;	;formula	C14H14N2
chebi:7886				Pachyrrhizone		InChI=1S/C20H14O7/c1-22-20-18-9(2-3-23-18)4-11-17(21)16-10-5-13-14(26-8-25-13)6-12(10)24-7-15(16)27-19(11)20/h2-6,15-16H,7-8H2,1H3/t15-,16+/m1/s1	366.322	RZZBXVGBWLOHHV-CVEARBPZSA-N	Pachyrrhizone	C20H14O7	COc1c2O[C@@H]3COc4cc5OCOc5cc4[C@@H]3C(=O)c2cc2ccoc12		chebi:72581		cas	42485-00-7;	;kegg	C10512;	;knapsack	C00002556;	;formula	C20H14O7
chebi:39043				BES				chebi:22478		formula	
chebi:109368				N-ethyl-N-(2-ethylphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide		C22H25N3O2	CCC1=CC=CC=C1N(CC)C(=O)CCC2=NC(=NO2)C3=CC=C(C=C3)C	363.454	InChI=1S/C22H25N3O2/c1-4-17-8-6-7-9-19(17)25(5-2)21(26)15-14-20-23-22(24-27-20)18-12-10-16(3)11-13-18/h6-13H,4-5,14-15H2,1-3H3	YZWKOVLMMJEJLP-UHFFFAOYSA-N				lincs	LSM-20766;	;formula	C22H25N3O2
chebi:65390				alvaradoin E		(10S)-C-(1-O-acetyl)-beta-L-lyxopyranosyl-1,8-dihydroxy-3-methylanthracen-9(10H)-one	430.40470	ANCSMTDJGPZSRP-ZKQYTOOUSA-N	(5S)-1-O-acetyl-5-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9,10-dihydroanthracen-9-yl]-alpha-L-lyxopyranose	InChI=1S/C22H22O9/c1-8-6-11-14(21-19(28)18(27)20(29)22(31-21)30-9(2)23)10-4-3-5-12(24)15(10)17(26)16(11)13(25)7-8/h3-7,14,18-22,24-25,27-29H,1-2H3/t14-,18+,19+,20+,21-,22+/m0/s1	C22H22O9	[H][C@]1(O[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(C)cc12		chebi:47622		pmid	15868909	17552563;	;formula	C22H22O9;	;reaxys	11184547
chebi:59203				straight-chain fatty acid anion		straight-chain FA anion	straight-chain fatty acid anions	straight-chain FA anions		chebi:28868		
chebi:2241				6alpha-Glucuronosylhyodeoxycholate		6alpha-Glucuronosylhyodeoxycholate	567.689	C30H47O10	C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	MAXKTGFGXCXJFY-HHUAQUJWSA-M	InChI=1S/C30H48O10/c1-14(4-7-22(32)33)17-5-6-18-16-13-21(39-28-25(36)23(34)24(35)26(40-28)27(37)38)20-12-15(31)8-10-30(20,3)19(16)9-11-29(17,18)2/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/p-1/t14-,15-,16+,17-,18+,19+,20+,21+,23+,24+,25-,26+,28-,29-,30-/m1/s1		chebi:26763		kegg	C11246;	;formula	C30H47O10
chebi:108482				3-[5-(dimethylsulfamoyl)-1-ethyl-2-benzimidazolyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide		CCN1C2=C(C=C(C=C2)S(=O)(=O)N(C)C)N=C1CCC(=O)NC3=NC4=C(S3)CCCC4	InChI=1S/C21H27N5O3S2/c1-4-26-17-10-9-14(31(28,29)25(2)3)13-16(17)22-19(26)11-12-20(27)24-21-23-15-7-5-6-8-18(15)30-21/h9-10,13H,4-8,11-12H2,1-3H3,(H,23,24,27)	461.604	VSSQKWYAEYPUJF-UHFFFAOYSA-N	C21H27N5O3S2				lincs	LSM-19858;	;formula	C21H27N5O3S2
chebi:123816				1-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C30H41F3N4O5	594.667	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CNC	InChI=1S/C30H41F3N4O5/c1-19-17-37(20(2)18-38)28(39)25-15-24(36-29(40)35-23-10-8-22(9-11-23)30(31,32)33)12-13-26(25)42-21(3)7-5-6-14-41-27(19)16-34-4/h8-13,15,19-21,27,34,38H,5-7,14,16-18H2,1-4H3,(H2,35,36,40)/t19-,20-,21-,27+/m1/s1	JTLOVMZMVDHICP-CVWKGPCHSA-N		chebi:24995		lincs	LSM-35258;	;formula	C30H41F3N4O5
chebi:5352				Gingerenone A		Gingerenone A	COc1cc(CC\\C=C\\C(=O)CCc2ccc(O)c(OC)c2)ccc1O	356.413	FWDXZNKYDTXGOT-GQCTYLIASA-N	InChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4+	C21H24O5				cas	128700-97-0;	;kegg	C10460;	;knapsack	C00002747;	;formula	C21H24O5
chebi:130368				N-[[(4R,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		564.717	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)[C@@H](C)CO	C27H36N2O7S2	InChI=1S/C27H36N2O7S2/c1-19-16-29(20(2)18-30)38(33,34)27-13-12-22(21-8-5-6-9-21)14-25(27)36-26(19)17-28(3)37(31,32)24-11-7-10-23(15-24)35-4/h7-8,10-15,19-20,26,30H,5-6,9,16-18H2,1-4H3/t19-,20+,26+/m1/s1	UASLWQYOELVMOC-GOHWNWGWSA-N		chebi:35358		lincs	LSM-41917;	;formula	C27H36N2O7S2
chebi:112944				1-[4-[3-[5-(2-furanyl)-1H-pyrazol-3-yl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone		C17H13N5O2S	351.384	YIVILBJKJXYRIP-UHFFFAOYSA-N	InChI=1S/C17H13N5O2S/c1-10(23)11-4-6-12(7-5-11)22-16(20-21-17(22)25)14-9-13(18-19-14)15-3-2-8-24-15/h2-9H,1H3,(H,18,19)(H,21,25)	CC(=O)C1=CC=C(C=C1)N2C(=NNC2=S)C3=NNC(=C3)C4=CC=CO4		chebi:76224		lincs	LSM-24354;	;formula	C17H13N5O2S
chebi:132418				methylated enzyme bound TLM intermediate		C=1(N=C(C=C(N1)N)C(=O)NC(C(NC(C(O)C(C(=O)NC(C(S*)=O)C(O)C)[H])C)=O)CC=2N=CNC2)C(C)CC(N)=O	592.230	C24H34N9O7S				pmid	17216057;	;formula	C24H34N9O7S
chebi:2177				6-Chlorobenzene-1,2,4-triol		GVZRJQSQNLOFNR-UHFFFAOYSA-N	160.555	6-Chlorohydroxyquinol	6-Chlorobenzene-1,2,4-triol	C6H5ClO3	InChI=1S/C6H5ClO3/c7-4-1-3(8)2-5(9)6(4)10/h1-2,8-10H	Oc1cc(O)c(O)c(Cl)c1				kegg	C06328;	;formula	C6H5ClO3
chebi:94290				2-(4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione		InChI=1S/C14H15NO5/c16-10-5-9(11-6-19-14(10)20-11)15-12(17)7-3-1-2-4-8(7)13(15)18/h1-2,7-9,11,14H,3-6H2	C1C=CCC2C1C(=O)N(C2=O)C3CC(=O)C4OCC3O4	277.273	WPWKPJTVPOJIJC-UHFFFAOYSA-N	C14H15NO5				lincs	LSM-4917;	;formula	C14H15NO5
chebi:46862				cinchomeronate(1-)		C7H4NO4	hydrogen pyridine-3,4-dicarboxylate	hydrogen cinchomeronate		chebi:46827		formula	C7H4NO4
chebi:118664				N-(cyclopropylmethyl)-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(1-methyl-4-imidazolyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		CN1C=C(N=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3CC3	JWTJGHMNSRUWKB-BFHYXJOUSA-N	InChI=1S/C16H24N4O5S/c1-20-8-16(18-10-20)26(23,24)19-13-5-4-12(25-14(13)9-21)6-15(22)17-7-11-2-3-11/h4-5,8,10-14,19,21H,2-3,6-7,9H2,1H3,(H,17,22)/t12-,13+,14+/m0/s1	384.452	C16H24N4O5S				lincs	LSM-30113;	;formula	C16H24N4O5S
chebi:15501		chebi:12134	chebi:2066	chebi:20593		5-hydroxypentanoyl-CoA		omega-hydroxypentanoyl-CoA	delta-hydroxypentanoyl-CoA	AMSWDUXCNHIVFP-ZMHDXICWSA-N	5-Hydroxy-pentanoyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCO	InChI=1S/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t15-,19-,20-,21+,25-/m1/s1	omega-hydroxypentanoylcoenzyme A	delta-hydroxypentanoyl-coenzyme A	C26H44N7O18P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(5-hydroxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	omega-hydroxyvaleryl-coenzyme A	867.65122	5-hydroxyvaleryl-coenzyme A	5-hydroxypentanoyl-coenzyme A	5-hydroxyvaleryl-CoA	omega-hydroxyvaleryl-CoA	delta-hydroxyvaleryl-coenzyme A	delta-hydroxyvaleryl-CoA		chebi:62618		kegg	C03237;	;pmid	2029896	2085413	3597403;	;formula	C26H44N7O18P3S
chebi:101141				LSM-12510		InChI=1S/C35H42N4O4/c1-23-19-39(24(2)21-40)34(41)33-32(29-17-11-12-18-30(29)38(33)5)28-16-10-9-15-27(28)22-43-31(23)20-37(4)35(42)36-25(3)26-13-7-6-8-14-26/h6-18,23-25,31,40H,19-22H2,1-5H3,(H,36,42)/t23-,24-,25+,31+/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@H](C)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	C35H42N4O4	WVFRUYXRTWIHMU-CNFUJFEGSA-N	582.734		chebi:46867		lincs	LSM-12510;	;formula	C35H42N4O4
chebi:32585				4-hydroxynon-2-enal		JVJFIQYAHPMBBX-UHFFFAOYSA-N	InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3	156.22210	[H]C(=CC=O)C(O)CCCCC	C9H16O2	4-hydroxynon-2-enal	HNE	4-Hydroxy-2,3-nonenal	4-Hydroxynonenal	4-Hydroxy-2-nonenal	4-HNE		chebi:51688	chebi:50413		cas	29343-52-0;	;wikipedia	4-Hydroxynonenal;	;lincs	LSM-4344;	;formula	C9H16O2
chebi:76450				(4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-coenzyme A	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	Docosa-4,7,10,13,16-pentaenoyl coenzyme A	1080.02300	QKBTYZDPVNTERQ-UWVCYPHHSA-N	C43H68N7O17P3S	InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1		chebi:33184	chebi:51006		kegg	C16173;	;hmdb	HMDB06513;	;formula	C43H68N7O17P3S
chebi:119213				LSM-30662		InChI=1S/C33H37FN4O4/c1-21-17-38(22(2)19-39)32(40)31-30(27-14-7-8-15-28(27)37(31)4)26-13-6-5-10-23(26)20-42-29(21)18-36(3)33(41)35-25-12-9-11-24(34)16-25/h5-16,21-22,29,39H,17-20H2,1-4H3,(H,35,41)/t21-,22+,29+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)F)C5=CC=CC=C5N2C)[C@@H](C)CO	C33H37FN4O4	KIMVBWBBLXVDQH-BXOOBUKZSA-N	572.671		chebi:46867		lincs	LSM-30662;	;formula	C33H37FN4O4
chebi:68573				indacaterol maleate		5-{(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl}-8-hydroxyquinolin-2(1H)-one (2Z)-but-2-enedioate	Arcapta neohaler	C28H32N2O7	OC(=O)\\C=C/C(O)=O.CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12	InChI=1S/C24H28N2O3.C4H4O4/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24;5-3(6)1-2-4(7)8/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29);1-2H,(H,5,6)(H,7,8)/b;2-1-/t22-;/m0./s1	IREJFXIHXRZFER-PCBAQXHCSA-N	5,6-diethyl-N-[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl]indan-2-aminium (2Z)-3-carboxyacrylate	508.56290				kegg	D09319;	;hmdb	HMDB15608;	;formula	C28H32N2O7;	;drugbank	DB05039;	;cas	753498-25-8;	;patent	WO2008025816	WO2005110402	WO2004076422	WO2004087668	WO2005123684;	;pmid	21896467	21225012	22790232	20642373	22538621	22605898	19907722;	;reaxys	12070553
chebi:101970				2-[(1S,3S,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		XORJDKZTELKQNH-YDGOEMPPSA-N	InChI=1S/C24H28N2O6/c1-26(2)15-4-6-19-17(8-15)18-9-16(31-22(12-27)24(18)32-19)10-23(28)25-11-14-3-5-20-21(7-14)30-13-29-20/h3-8,16,18,22,24,27H,9-13H2,1-2H3,(H,25,28)/t16-,18+,22-,24-/m0/s1	C24H28N2O6	440.490	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC5=C(C=C4)OCO5				lincs	LSM-13331;	;formula	C24H28N2O6
chebi:103326				LSM-14670		453.535	InChI=1S/C24H31N5O4/c1-4-6-15-7-8-18-22-21(23(32)25-10-9-16-11-27(3)14-26-16)17(13-30)19(12-28(18)24(15)33)29(22)20(31)5-2/h4,6-8,11,14,17,19,21-22,30H,5,9-10,12-13H2,1-3H3,(H,25,32)/t17-,19-,21+,22+/m0/s1	C24H31N5O4	CCC(=O)N1[C@H]2CN3C(=CC=C(C3=O)C=CC)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCCC4=CN(C=N4)C	VOGACUDSELLWLB-HVJHZFLKSA-N		chebi:46770		lincs	LSM-14670;	;formula	C24H31N5O4
chebi:18386		chebi:26488	chebi:14999	chebi:45416	chebi:1276	chebi:19776		quinaldic acid		2-Quinolinecarboxylate	Quinaldate	Quinaldinic acid	C10H7NO2	Quinaldic acid	OC(=O)c1ccc2ccccc2n1	2-Chinolincarbonsaeure	173.16810	quinoline-2-carboxylic acid	QUINALDIC ACID	LOAUVZALPPNFOQ-UHFFFAOYSA-N	2-Quinolinecarboxylic acid	2-carboxyquinoline	Chinaldinsaeure	InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)		chebi:26512		beilstein	126322;	;pdbechem	QND;	;kegg	C06325;	;hmdb	HMDB00842;	;gmelin	143145;	;formula	C10H7NO2;	;cas	93-10-7;	;drugbank	DB02428;	;pmid	801703	23801834;	;reaxys	126322
chebi:106135				N-[[(4S,5S)-8-(4-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		501.597	InChI=1S/C25H31N3O6S/c1-17-13-28(18(2)15-29)35(31,32)24-10-9-21(20-7-5-19(12-26)6-8-20)11-22(24)34-23(17)14-27(3)25(30)16-33-4/h5-11,17-18,23,29H,13-16H2,1-4H3/t17-,18+,23+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO	C25H31N3O6S	CUOJNPIZUFXRHX-YZZKKUAISA-N		chebi:18379		lincs	LSM-17496;	;formula	C25H31N3O6S
chebi:855				2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol		329.35212	3,5-bis(2-hydroxyphenyl)-1-phenyl-1H-1,2,4-triazole	2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)bis-phenol	InChI=1S/C20H15N3O2/c24-17-12-6-4-10-15(17)19-21-20(16-11-5-7-13-18(16)25)23(22-19)14-8-2-1-3-9-14/h1-13,24-25H	Oc1ccccc1-c1nc(-c2ccccc2O)n(n1)-c1ccccc1	decarboxydeferasirox	ZSVXKCSZMLMPBW-UHFFFAOYSA-N	2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol	C20H15N3O2				beilstein	4541552;	;kegg	C11569;	;reaxys	4541552;	;formula	C20H15N3O2
chebi:118375				1-(4-chlorophenyl)-3-[(2S,3R,6R)-6-[2-[4-(2-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		C1C[C@H]([C@H](O[C@H]1CCN2C=C(N=N2)C3=CC=CC=C3F)CO)NC(=O)NC4=CC=C(C=C4)Cl	473.929	DFXHLBQSDWHRLL-NQSCKRDGSA-N	C23H25ClFN5O3	InChI=1S/C23H25ClFN5O3/c24-15-5-7-16(8-6-15)26-23(32)27-20-10-9-17(33-22(20)14-31)11-12-30-13-21(28-29-30)18-3-1-2-4-19(18)25/h1-8,13,17,20,22,31H,9-12,14H2,(H2,26,27,32)/t17-,20-,22-/m1/s1				lincs	LSM-29824;	;formula	C23H25ClFN5O3
chebi:30881		chebi:10060	chebi:27319		xanthine-8-carboxylic acid		2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carboxylic acid	InChI=1S/C6H4N4O4/c11-4-1-2(9-6(14)10-4)8-3(7-1)5(12)13/h(H,12,13)(H3,7,8,9,10,11,14)	196.12052	OC(=O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1	C6H4N4O4	VRZJGNXBSRQZGM-UHFFFAOYSA-N		chebi:38667		kegg	C03314;	;formula	C6H4N4O4
chebi:38092		chebi:38082	chebi:38080	chebi:23035		cardenolide glycoside		5alpha-cardenolide glycoside	5beta-cardenolide glycoside		chebi:74634	chebi:83970		formula	
chebi:17985		chebi:22240	chebi:2475	chebi:13735		adenosine 3',5'-bismonophosphate		InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1	adenosine 3',5'-bis(dihydrogen phosphate)	C10H15N5O10P2	3'-Phosphoadenylate	427.20132	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O	WHTCPDAXWFLDIH-KQYNXXCUSA-N	Adenosine 3',5'-bisphosphate	Phosphoadenosine phosphate	3'-phosphoadenylate	PAP		chebi:22251		cas	1053-73-2;	;pdbechem	A3P;	;kegg	C00054;	;knapsack	C00019352;	;formula	C10H15N5O10P2
chebi:96305				3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(3-pyridinylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO	InChI=1S/C28H31N5O3/c1-19-15-33(20(2)18-34)28(35)25-11-24(23-8-4-6-21(10-23)12-29)14-31-27(25)36-26(19)17-32(3)16-22-7-5-9-30-13-22/h4-11,13-14,19-20,26,34H,15-18H2,1-3H3/t19-,20-,26+/m1/s1	485.578	ZNOUXTLFAUQIIE-KYTVRQNUSA-N	C28H31N5O3				lincs	LSM-7684;	;formula	C28H31N5O3
chebi:32090				Rebamipide		Rebamipide	C19H15ClN2O4				cas	111911-87-6;	;kegg	D01121;	;formula	C19H15ClN2O4
chebi:92439				4-acetyl-N-(4-chloro-2,5-dimethoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide		C17H19ClN2O4	InChI=1S/C17H19ClN2O4/c1-8-15(10(3)21)9(2)19-16(8)17(22)20-12-7-13(23-4)11(18)6-14(12)24-5/h6-7,19H,1-5H3,(H,20,22)	LOOQHSIJGJNSDB-UHFFFAOYSA-N	CC1=C(NC(=C1C(=O)C)C)C(=O)NC2=CC(=C(C=C2OC)Cl)OC	350.797				lincs	LSM-2544;	;formula	C17H19ClN2O4
chebi:67033				N-octodecanoylsphinganine		DHC-A 18:0/18:0	N-(octadecanoyl)-sphinganine	Cer(d18:0/18:0)	567.96970	N-(stearoyl)-dihydroceramide	C36H73NO3	KZTJQXAANJHSCE-OIDHKYIRSA-N	InChI=1S/C36H73NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC	N-stearoyldihydrosphingosine	N-(octodecanoyl)-sphinganine	N-octodecanoyldihydrosphingosine	N-(octadecanoyl)-dihydroceramide	N-octodecanoyldihydroceramide	N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadecanamide	N-stearoyldihydroceramide	C18DH Cer	N-stearoylsphinganine		chebi:31488		hmdb	HMDB11761;	;reaxys	1717325;	;formula	C36H73NO3;	;lipid_maps_instance	LMSP02020008
chebi:111295				3-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide		InChI=1S/C12H11N3O4S/c16-15(17)11-2-1-3-12(8-11)20(18,19)14-9-10-4-6-13-7-5-10/h1-8,14H,9H2	293.300	C12H11N3O4S	C1=CC(=CC(=C1)S(=O)(=O)NCC2=CC=NC=C2)[N+](=O)[O-]	FYNKLJOOLFWJLT-UHFFFAOYSA-N		chebi:35358		lincs	LSM-22751;	;formula	C12H11N3O4S
chebi:58670				4-oxoprolinate		4-oxopyrrolidine-2-carboxylate	4-oxoprolinate	InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/p-1	128.10600	HFXAFXVXPMUQCQ-UHFFFAOYSA-M	C5H6NO3	[O-]C(=O)C1CC(=O)CN1		chebi:33558		formula	C5H6NO3
chebi:87508				4-penten-2-one		PNJWIWWMYCMZRO-UHFFFAOYSA-N	InChI=1S/C5H8O/c1-3-4-5(2)6/h3H,1,4H2,2H3	84.11640	C5H8O	CC(=O)CC=C	pent-4-en-2-one		chebi:51867		cas	13891-87-7;	;hmdb	HMDB31606;	;reaxys	1098406;	;formula	C5H8O;	;pmid	11667814
chebi:124162				1-(4-fluorophenyl)-3-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		KYCDDKXJGAYPPP-VKIDHGPPSA-N	535.611	InChI=1S/C29H34FN5O4/c1-19-15-35(20(2)18-36)28(37)25-14-24(33-29(38)32-23-6-4-22(30)5-7-23)8-9-26(25)39-27(19)17-34(3)16-21-10-12-31-13-11-21/h4-14,19-20,27,36H,15-18H2,1-3H3,(H2,32,33,38)/t19-,20+,27-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	C29H34FN5O4				lincs	LSM-35604;	;formula	C29H34FN5O4
chebi:80864				Navenone B		C16H16O	224.29760	InChI=1S/C16H16O/c1-15(17)11-7-4-2-3-5-8-12-16-13-9-6-10-14-16/h2-14H,1H3/b4-2+,5-3+,11-7+,12-8+	CC(=O)\\C=C\\C=C\\C=C\\C=C\\c1ccccc1	ZEWIVXFRPUFJSZ-TZMGHXHMSA-N				cas	62695-68-5;	;kegg	C17020;	;formula	C16H16O
chebi:92689				4-methoxy-2-(5-methoxy-3-methyl-1-pyrazolyl)-6-methylpyrimidine		InChI=1S/C11H14N4O2/c1-7-5-9(16-3)13-11(12-7)15-10(17-4)6-8(2)14-15/h5-6H,1-4H3	CC1=CC(=NC(=N1)N2C(=CC(=N2)C)OC)OC	RHAXSHUQNIEUEY-UHFFFAOYSA-N	234.255	C11H14N4O2		chebi:35618		lincs	LSM-2868;	;formula	C11H14N4O2
chebi:50616		chebi:24784	chebi:5878		iminoaspartic acid		OC(=O)CC(=N)C(O)=O	Iminosuccinate	C4H5NO4	Iminoaspartic acid	NMUOATVLLQEYHI-UHFFFAOYSA-N	InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)	iminosuccinate	Iminoaspartate	iminosuccinic acid	2-iminobutanedioic acid	131.08684		chebi:33272	chebi:66873		cas	79067-61-1;	;kegg	C05840;	;knapsack	C00007565;	;formula	C4H5NO4
chebi:67482				lansic acid		InChI=1S/C30H46O4/c1-19(2)23-11-9-21(5)25(29(23,7)17-15-27(31)32)13-14-26-22(6)10-12-24(20(3)4)30(26,8)18-16-28(33)34/h10,23-26H,1,3,5,9,11-18H2,2,4,6-8H3,(H,31,32)(H,33,34)/t23-,24-,25-,26-,29-,30-/m0/s1	C30H46O4	3,4;21,22-bisseco-4(23),7,14(27),22(29)-onoceratetraene-3,21-dioic acid	CC(=C)[C@@H]1CCC(=C)[C@H](CC[C@H]2C(C)=CC[C@@H](C(C)=C)[C@]2(C)CCC(O)=O)[C@@]1(C)CCC(O)=O	3-[(1S,2S,6S)-2-{2-[(1S,5S,6S)-6-(2-carboxyethyl)-2,6-dimethyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl]ethyl}-1-methyl-3-methylidene-6-(prop-1-en-2-yl)cyclohexyl]propanoic acid	470.68380	SYTWWAZKYVYTTQ-SUAVODKESA-N		chebi:35692		hmdb	HMDB36786;	;pmid	21401117;	;formula	C30H46O4;	;reaxys	4726745
chebi:109999				N-[[(2R,3S)-8-(2-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		InChI=1S/C24H30FN3O5/c1-15-11-28(16(2)13-29)24(31)19-9-17(18-7-5-6-8-20(18)25)10-26-23(19)33-21(15)12-27(3)22(30)14-32-4/h5-10,15-16,21,29H,11-14H2,1-4H3/t15-,16-,21-/m0/s1	PQYRKZJHUJLFNK-QYWGDWMGSA-N	C24H30FN3O5	459.511	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO				lincs	LSM-21426;	;formula	C24H30FN3O5
chebi:101763				(3R,6aS,8R,10aS)-N-(3,5-dichlorophenyl)-3-hydroxy-8-[2-(4-morpholinyl)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		IDLNHXHJUITYBI-YSTOQKLRSA-N	C22H29Cl2N3O6	InChI=1S/C22H29Cl2N3O6/c23-14-7-15(24)9-16(8-14)25-22(30)27-11-17(28)12-32-13-20-19(27)2-1-18(33-20)10-21(29)26-3-5-31-6-4-26/h7-9,17-20,28H,1-6,10-13H2,(H,25,30)/t17-,18-,19+,20-/m1/s1	C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)NC3=CC(=CC(=C3)Cl)Cl)O)O[C@H]1CC(=O)N4CCOCC4	502.389				lincs	LSM-13125;	;formula	C22H29Cl2N3O6
chebi:78341				1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoserine(1-)		InChI=1S/C42H80NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,35,39-40H,3-17,19,21-32,34,36-38,43H2,1-2H3,(H,45,46)(H,47,48)/p-1/b20-18-,35-33-/t39-,40+/m1/s1	(2S,8R,11Z)-2-azaniumyl-8-[(9Z)-octadec-9-enoyloxy]-5-oxido-4,6,10-trioxa-5-phosphaoctacos-11-en-1-oate 5-oxide	C42H79NO9P	CCCCCCCCCCCCCCCC\\C=C/OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	773.05230	WBKLUOHQBQPPBN-SCHMGOCJSA-M	1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine	1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine(1-)		chebi:78355		pmid	23071296;	;formula	C42H79NO9P
chebi:30655				L-homoserine lactone		L-homoserine lactone	101.10390	QJPWUUJVYOJNMH-VKHMYHEASA-N	(3R)-3-amino-4,5-dihydrofuran-2(3H)-one	N[C@H]1CCOC1=O	InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1	C4H7NO2		chebi:17289		beilstein	80586;	;formula	C4H7NO2
chebi:32274				UDP-3-keto-alpha-D-glucose		UDP-3-keto-D-glucose	VRDZHCNPFRUVRQ-SZNRHJFNSA-N	UDP-3-ketoglucose	564.28590	C15H22N2O17P2	UDP-3-dehydro-alpha-D-glucose	uridine 5'-[3-(alpha-D-ribo-hexopyranosyl-3-ulose) dihydrogen diphosphate]	OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)C(=O)[C@@H]1O	InChI=1S/C15H22N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-9,11-14,18,20-21,23-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,11-,12-,13-,14-/m1/s1		chebi:17297		kegg	C12210;	;metacyc	CPD-10220;	;formula	C15H22N2O17P2;	;reaxys	875175
chebi:123710				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	C35H46N4O5	602.765	LFCBJIZGBQWHQM-LIHQSLCGSA-N	InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27-,33+/m0/s1		chebi:24995		lincs	LSM-35152;	;formula	C35H46N4O5
chebi:93316				[1-(4-thieno[2,3-d]pyrimidinyl)-4-piperidinyl]-thiophen-2-ylmethanone		329.443	FDHVWDYMZSGXQN-UHFFFAOYSA-N	C16H15N3OS2	C1CN(CCC1C(=O)C2=CC=CS2)C3=C4C=CSC4=NC=N3	InChI=1S/C16H15N3OS2/c20-14(13-2-1-8-21-13)11-3-6-19(7-4-11)15-12-5-9-22-16(12)18-10-17-15/h1-2,5,8-11H,3-4,6-7H2				lincs	LSM-3673;	;formula	C16H15N3OS2
chebi:98934				(2S,3S,3aR,9bR)-7-(1-cyclopentenyl)-3-(hydroxymethyl)-6-oxo-N-[(1R)-1-phenylethyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide		C[C@H](C1=CC=CC=C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CCCC5)[C@@H]3N2)CO	C25H29N3O3	419.517	DEERBQNZFWMEPS-GKOPTACNSA-N	InChI=1S/C25H29N3O3/c1-15(16-7-3-2-4-8-16)26-24(30)23-20(14-29)19-13-28-21(22(19)27-23)12-11-18(25(28)31)17-9-5-6-10-17/h2-4,7-9,11-12,15,19-20,22-23,27,29H,5-6,10,13-14H2,1H3,(H,26,30)/t15-,19+,20+,22-,23+/m1/s1		chebi:22475		lincs	LSM-10313;	;formula	C25H29N3O3
chebi:102307				(4S,7S,8R)-14-[[cyclopropyl(oxo)methyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		474.594	CYXOTKWKLUXHGN-HOIFWPIMSA-N	C25H38N4O5	InChI=1S/C25H38N4O5/c1-15(2)26-25(32)29-12-16(3)22(33-6)13-28(5)24(31)20-11-19(27-23(30)18-7-8-18)9-10-21(20)34-14-17(29)4/h9-11,15-18,22H,7-8,12-14H2,1-6H3,(H,26,32)(H,27,30)/t16-,17-,22-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C		chebi:24995		lincs	LSM-13660;	;formula	C25H38N4O5
chebi:62217				23,24-dihydrocucurbitacin B		[H][C@@]12C[C@H](O)C(=O)C(C)(C)C1=CC[C@@]1([H])[C@]3(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)CCC(C)(C)OC(C)=O)[C@@]3(C)CC(=O)[C@@]21C	(2S,4R)-2,16beta,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholest-5-en-25-yl acetate	C32H48O8	23,24-dihydrocucurbitacin B	560.71870	InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1	25-acetoxy-2beta,16alpha,20-trihydroxy-10alpha-cucurbit-5-ene-3,11,22-trione	2beta,16alpha,20,25-tetrahydroxy-9-methyl-3,11,22-trioxo-19-nor-9beta,10alpha-lanost-5-en-25-yl acetate	QZJJDOYZVRUEDY-NRNCYQGDSA-N	2beta,16alpha,20,25-tetrahydroxy-9-methyl-19-nor-9beta,10alpha-lanost-5-ene-3,11,22-trione, 25-acetate	dihydrocucurbitacin B				reaxys	3189530;	;formula	C32H48O8
chebi:80992				Thiohydroximic acid		CH2NOS	Thiohydroximate	O\\N=C(/S)[*]	76.09800				kegg	C17261;	;formula	CH2NOS
chebi:119116				4-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide		InChI=1S/C24H28FN3O5S/c25-18-6-9-21(10-7-18)34(31,32)26-22-11-8-20(33-23(22)17-29)16-24(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-11,20,22-23,26,29H,12-17H2/t20-,22-,23+/m1/s1	C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@H]3C=C[C@H]([C@@H](O3)CO)NS(=O)(=O)C4=CC=C(C=C4)F	489.562	C24H28FN3O5S	RXWWLGBTGKBRLQ-MZYLBHOOSA-N				lincs	LSM-30565;	;formula	C24H28FN3O5S
chebi:34588				Bromobenzene-3,4-dihydrodiol		MWJZOLXUCNEWFL-UHFFFAOYSA-N	191.022	InChI=1S/C6H7BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,5-6,8-9H	OC1C=CC(Br)=CC1O	Bromobenzene-3,4-dihydrodiol	C6H7BrO2	4-Bromo-3,5-cyclohexadiene-1,2-diol				cas	82683-93-0;	;kegg	C14844;	;formula	C6H7BrO2
chebi:41950				3-hydroxy-4-hydroxymethyl-1-(4-oxo-4,4a,5,7a-tetrahydro-3H-pyrrolo[3,2-d]pyrimidin-7-ylmethyl)pyrrolidinium		C12H19N4O3	[H]OC([H])([H])[C@@]1([H])C([H])([H])[N@+]([H])(C([H])([H])C2=C([H])N([H])[C@@]3([H])C(=O)N([H])C([H])=N[C@]23[H])C([H])([H])[C@]1([H])O[H]	InChI=1S/C12H18N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-11,13,17-18H,2-5H2,(H,14,15,19)/p+1/t8-,9+,10-,11-/m1/s1	267.30442	WFVGWLHAOKEIOJ-LMLFDSFASA-O	(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)-1-{[(4aR,7aR)-4-oxo-4,4a,5,7a-tetrahydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl}pyrrolidinium	3-HYDROXY-4-HYDROXYMETHYL-1-(4-OXO-4,4A,5,7A-TETRAHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YLMETHYL)-PYRROLIDINIUM				pdbechem	DIH;	;formula	C12H19N4O3
chebi:106895				N-[(3S,9S,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		IDICBOGPMQOFGC-XDMKPEOCSA-N	C35H44N4O6	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4	InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-15-17-36-18-16-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-11-6-5-7-12-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26+,32-/m1/s1	616.748		chebi:24995		lincs	LSM-18249;	;formula	C35H44N4O6
chebi:96496				(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC=C3)[C@H](C)CO)C	SVKJOHOIDWZOJW-SVMVAKDDSA-N	411.538	InChI=1S/C24H33N3O3/c1-5-11-26(4)15-22-17(2)14-27(18(3)16-28)24(29)21-12-20(13-25-23(21)30-22)19-9-7-6-8-10-19/h6-10,12-13,17-18,22,28H,5,11,14-16H2,1-4H3/t17-,18+,22-/m0/s1	C24H33N3O3				lincs	LSM-7875;	;formula	C24H33N3O3
chebi:18427		chebi:11345	chebi:18985	chebi:656		1D-1-O-methyl-myo-inositol		bornesitol	CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	(1R,2R,3S,4S,5R,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol	1-O-Methyl-myo-inositol	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m1/s1	1D-1-O-methyl-myo-inositol	1D-1-O-Methyl-myo-inositol	C7H14O6	DSCFFEYYQKSRSV-AGZHHQKVSA-N	D-(-)-bornesitol	(-)-bornesitol	194.18246				knapsack	C00048928;	;kegg	C03659;	;hmdb	HMDB31437;	;pmid	22333437	23413198;	;formula	C7H14O6
chebi:77613				alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp		N-acetyl-alpha-D-glucosaminyl-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptosyl-(1->3)-[beta-D-glucosyl-(1->4)]-L-glycero-alpha-D-manno-heptose	890.72930	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranose	alpha-D-GlcNAc-(1->2)-3-PEA-L-alpha-D-Hep-(1->3)-[beta-D-Glc-(1->4)]-L-alpha-D-Hep	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-(5R)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranose	InChI=1S/C30H55N2O26P/c1-8(37)32-13-16(42)14(40)11(6-35)51-28(13)57-26-24(58-59(48,49)50-3-2-31)19(45)21(9(38)4-33)54-30(26)55-23-20(46)27(47)53-22(10(39)5-34)25(23)56-29-18(44)17(43)15(41)12(7-36)52-29/h9-30,33-36,38-47H,2-7,31H2,1H3,(H,32,37)(H,48,49)/t9-,10-,11+,12+,13+,14+,15+,16+,17-,18+,19+,20-,21+,22+,23+,24-,25+,26-,27-,28+,29-,30+/m0/s1	WEFNYCPBIHSUBK-YQMUSLMPSA-N	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN	C30H55N2O26P				pmid	14688137;	;formula	C30H55N2O26P
chebi:9271				Stevioside		C38H60O18	C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13CC(=C)[C@@](C1)(CC[C@@H]23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	UEDUENGHJMELGK-HYDKPPNVSA-N	Stevioside	InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1	804.874				cas	57817-89-7;	;kegg	C09189;	;knapsack	C00003485;	;formula	C38H60O18
chebi:103272				LSM-14616		423.463	ZLAIHPPUWVVFMW-RFZJPIJTSA-N	C23H25N3O5	InChI=1S/C23H25N3O5/c1-2-3-14-5-6-17-21-20(15(11-27)16(25-21)10-26(17)23(14)29)22(28)24-9-13-4-7-18-19(8-13)31-12-30-18/h2-8,15-16,20-21,25,27H,9-12H2,1H3,(H,24,28)/t15-,16-,20+,21+/m1/s1	CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3)CN2C1=O)CO)C(=O)NCC4=CC5=C(C=C4)OCO5				lincs	LSM-14616;	;formula	C23H25N3O5
chebi:99434				LSM-10813		InChI=1S/C31H41N3O5/c1-20(2)18-39-31(37)32(5)16-27-21(3)15-34(22(4)17-35)30(36)29-28(24-12-8-7-11-23(24)19-38-27)25-13-9-10-14-26(25)33(29)6/h7-14,20-22,27,35H,15-19H2,1-6H3/t21-,22-,27+/m0/s1	535.676	QLIZXZIZGKFZES-BCQCSXDESA-N	C31H41N3O5	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OCC(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-10813;	;formula	C31H41N3O5
chebi:72739				hydroxyisoflavanone		hydroxyisoflavanones		chebi:38741		formula	
chebi:31624		chebi:606590		fluorescein		Yellow fluorescein	3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one	GNBHRKFJIUUOQI-UHFFFAOYSA-N	9-(o-carboxyphenyl)-6-hydroxy-3-isoxanthenone	OC1=CC=C2C3(OC(C4=C3C=CC=C4)=O)C=5C(OC2=C1)=CC(=CC5)O	332.307	Solvent Yellow 94	C.I. 45350	D and C Yellow No. 7	Fluoreszein	D&C Yellow No. 7	resorcinolphthalein	C20H12O5	9-(o-carboxyphenyl)-6-hydroxy-3H-xanthen-3-one	InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H	C.I. Solvent Yellow 94	3,6-fluorandiol	fluoresceine	Japan Yellow 201	3',6'-dihydroxyfluoran		chebi:37581		wikipedia	Fluorescein;	;cas	2321-07-5;	;kegg	D01261;	;hmdb	HMDB14831;	;gmelin	248626;	;formula	C20H12O5;	;drugbank	DB00693;	;beilstein	94324;	;pdb	4FAB;	;pmid	16195545	20371259	7868912	2508085	1517825	15465055	26756394;	;reaxys	94324
chebi:124730				4,4,4-trifluoro-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO	585.638	JIPOAJUGYWELPP-AXHZCLLHSA-N	C27H34F3N3O6S	InChI=1S/C27H34F3N3O6S/c1-17-5-8-21(9-6-17)40(37,38)32(4)15-24-18(2)14-33(19(3)16-34)26(36)22-13-20(7-10-23(22)39-24)31-25(35)11-12-27(28,29)30/h5-10,13,18-19,24,34H,11-12,14-16H2,1-4H3,(H,31,35)/t18-,19-,24+/m0/s1		chebi:35358		lincs	LSM-36172;	;formula	C27H34F3N3O6S
chebi:30042		chebi:58626	chebi:15204	chebi:29685		taxa-4(20),11-dien-5alpha-yl acetate		[H][C@]12CCC(C)=C(CC[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])C1)C2(C)C	(5alpha)-taxa-4(20),11-dien-5-yl acetate	taxa-4(20),11(12)-dien-5alpha-yl acetate	APIZAZFFQBVSJA-ZJDLJICXSA-N	taxa-4(20),11-dien-5alphayl acetate	C22H34O2	330.50420	InChI=1S/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3/t17-,19+,20-,22+/m0/s1	taxa-4(20),11-dien-5alpha-yl acetate		chebi:47622		cas	214628-37-2;	;kegg	C11896;	;metacyc	TAXA-42011-DIEN-5-ALPHA-YL-ACETATE;	;formula	C22H34O2;	;lipid_maps_instance	LMPR0104390004
chebi:109341				N-[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]benzenesulfonamide		InChI=1S/C18H14Cl2N2O3S/c19-16-8-6-13(10-17(16)20)11-22-12-14(7-9-18(22)23)21-26(24,25)15-4-2-1-3-5-15/h1-10,12,21H,11H2	C18H14Cl2N2O3S	409.288	C1=CC=C(C=C1)S(=O)(=O)NC2=CN(C(=O)C=C2)CC3=CC(=C(C=C3)Cl)Cl	RIZHEPFCVROKLB-UHFFFAOYSA-N		chebi:35358		lincs	LSM-20739;	;formula	C18H14Cl2N2O3S
chebi:118240				2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]ethyl]benzamide		C23H25F4N3O4	InChI=1S/C23H25F4N3O4/c24-18-4-2-1-3-17(18)21(32)28-12-11-16-9-10-19(20(13-31)34-16)30-22(33)29-15-7-5-14(6-8-15)23(25,26)27/h1-8,16,19-20,31H,9-13H2,(H,28,32)(H2,29,30,33)/t16-,19+,20+/m1/s1	483.457	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)C2=CC=CC=C2F)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	VDBDKUPLXIXHLN-UXPWSPDFSA-N				lincs	LSM-29689;	;formula	C23H25F4N3O4
chebi:91117				4-methylumbelliferyl beta-D-glucoside		O(C=1C=C2OC(=O)C=C(C2=CC1)C)[C@H]3[C@@H]([C@@H](O)[C@@H]([C@H](O3)CO)O)O	4-methyl-2-oxo-2H-1-benzopyran-7-yl beta-D-glucopyranoside	4-Methylumbelliferyl-beta-D-glucoside	4-Methylumbelliferyl-beta-glucoside	338.310	7-(beta-D-Glucopyranosyloxy)-4-methyl-2H-1-benzopyran-2-one	InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1	C16H18O8	4-Methylumbelliferyl glucoside	YUDPTGPSBJVHCN-YMILTQATSA-N		chebi:22798		cas	18997-57-4;	;pmid	6812082	13954348	3112132	15139916;	;formula	C16H18O8;	;reaxys	94672
chebi:106610				1-(4-chlorophenyl)-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C24H31ClN4O4/c1-15-12-26-16(2)14-33-21-10-9-19(11-20(21)23(30)29(3)13-22(15)32-4)28-24(31)27-18-7-5-17(25)6-8-18/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22+/m0/s1	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C	XXTDQFHOFKGJNQ-WJONJSRFSA-N	474.981	C24H31ClN4O4		chebi:24995		lincs	LSM-17968;	;formula	C24H31ClN4O4
chebi:59909				dihydroergocornine		SEALOBQTUQIVGU-QNIJNHAOSA-N	[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C	C31H41N5O5	InChI=1S/C31H41N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t19-,21-,23-,24+,26+,30-,31+/m1/s1	9,10-dihydroergocornine	(10alphaH)-12'-hydroxy-3',6',18-trioxo-2',5'alpha-di(propan-2-yl)-9,10-dihydroergotaman	563.68770				beilstein	102148;	;cas	25447-65-8;	;formula	C31H41N5O5
chebi:75992				phenyl 5-phosphonato-alpha-D-ribofuranoside(2-)		phenyl 5-phospho-alpha-D-ribofuranoside	C11H13O8P	alpha-phenolyl-ribotide	InChI=1S/C11H15O8P/c12-9-8(6-17-20(14,15)16)19-11(10(9)13)18-7-4-2-1-3-5-7/h1-5,8-13H,6H2,(H2,14,15,16)/p-2/t8-,9-,10-,11+/m1/s1	BOXHYNMLHLGCCA-DBIOUOCHSA-L	O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1COP([O-])([O-])=O	phenyl 5-O-phosphonato-alpha-D-ribofuranoside	304.18990				pmid	21696461;	;formula	C11H13O8P;	;metacyc	CPD-15539
chebi:116244				5-chloro-4-[[3-(4-chlorophenyl)-1-oxoprop-2-enyl]amino]-2-methoxybenzoic acid methyl ester		XHXXQGAUWNULLS-UHFFFAOYSA-N	COC1=CC(=C(C=C1C(=O)OC)Cl)NC(=O)C=CC2=CC=C(C=C2)Cl	C18H15Cl2NO4	InChI=1S/C18H15Cl2NO4/c1-24-16-10-15(14(20)9-13(16)18(23)25-2)21-17(22)8-5-11-3-6-12(19)7-4-11/h3-10H,1-2H3,(H,21,22)	380.223		chebi:48470		lincs	LSM-27699;	;formula	C18H15Cl2NO4
chebi:100544				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,5-dimethyl-4-isoxazolesulfonamide		C22H32N4O6S	LINNEEFEDHMFDS-LAPQFRIASA-N	InChI=1S/C22H32N4O6S/c1-13-10-23-14(2)12-31-19-8-7-17(9-18(19)22(27)26(5)11-20(13)30-6)25-33(28,29)21-15(3)24-32-16(21)4/h7-9,13-14,20,23,25H,10-12H2,1-6H3/t13-,14+,20-/m1/s1	480.580	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-11918;	;formula	C22H32N4O6S
chebi:103240				LSM-14584		C22H30N2O5	402.485	YYKXHGZVSNLVER-LMCOJAPRSA-N	CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3CC4CCOCC4)CN2C1=O)CO)C(=O)OC	InChI=1S/C22H30N2O5/c1-3-4-15-5-6-17-20-19(22(27)28-2)16(13-25)18(12-24(17)21(15)26)23(20)11-14-7-9-29-10-8-14/h3-6,14,16,18-20,25H,7-13H2,1-2H3/t16-,18-,19+,20+/m1/s1		chebi:33575		lincs	LSM-14584;	;formula	C22H30N2O5
chebi:87064				benzimidazolylcarbamate fungicide		benzimidazolylcarbamate fungicides		chebi:87061		formula	
chebi:129040				N-(2-aminophenyl)-4-[[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[(4,4,4-trifluoro-1-oxobutyl)amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		C35H42F3N5O5	669.735	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@@H](C)CO	InChI=1S/C35H42F3N5O5/c1-22-18-43(23(2)21-44)33(46)17-26-16-27(40-32(45)14-15-35(36,37)38)12-13-30(26)48-31(22)20-42(3)19-24-8-10-25(11-9-24)34(47)41-29-7-5-4-6-28(29)39/h4-13,16,22-23,31,44H,14-15,17-21,39H2,1-3H3,(H,40,45)(H,41,47)/t22-,23+,31-/m1/s1	QQBXNGROOKAAKB-IKBQMQIHSA-N		chebi:22702		lincs	LSM-40592;	;formula	C35H42F3N5O5
chebi:35974				4-oxo monocarboxylic acid anion		4-oxo monocarboxylic acid anions		chebi:35902		
chebi:62785				beta-D-Manp-(1->4)-beta-D-Manp-(1->4)-D-Manp		Mannotriose	beta-D-mannosyl-(1->4)-beta-D-mannosyl-(1->4)-D-mannose	FYGDTMLNYKFZSV-CUGKXTJTSA-N	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranosyl-(1->4)-D-mannopyranose	(Man)3	InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11+,12+,13+,14-,15-,16?,17+,18+/m1/s1	504.43710	C18H32O16	beta-D-Man-(1->4)-beta-D-Man-(1->4)-D-Man				kegg	G00346;	;reaxys	1358944;	;formula	C18H32O16
chebi:130709				1-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		722.917	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54	IELFLNMYHKZCGM-DOKVQHETSA-N	InChI=1S/C37H46N4O7S2/c1-25-22-41(26(2)24-42)36(43)31-21-29(39-50(45,46)35-16-10-20-49-35)17-18-33(31)48-27(3)11-7-8-19-47-34(25)23-40(4)37(44)38-32-15-9-13-28-12-5-6-14-30(28)32/h5-6,9-10,12-18,20-21,25-27,34,39,42H,7-8,11,19,22-24H2,1-4H3,(H,38,44)/t25-,26+,27+,34-/m0/s1	C37H46N4O7S2		chebi:24995		lincs	LSM-42258;	;formula	C37H46N4O7S2
chebi:75119				1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)		(2R)-3-[(10Z)-heptadec-10-enoyloxy]-2-hydroxypropyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	1-(10Z)-heptadecenoyl-3-sn-lysophosphatidyl-1D-myo-inositol(1-)	CCCCCC\\C=C/CCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	InChI=1S/C26H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)36-17-19(27)18-37-39(34,35)38-26-24(32)22(30)21(29)23(31)25(26)33/h7-8,19,21-27,29-33H,2-6,9-18H2,1H3,(H,34,35)/p-1/b8-7-/t19-,21-,22-,23+,24-,25-,26-/m1/s1	IJYZXEQPMZTSQX-GFLOHTBCSA-M	C26H48O12P	LPI 17:1(omega-7)	1-(10Z-heptadecenoyl)-sn-glycero-3-phospho-(1D-myo-inositol)	583.62590		chebi:64771		formula	C26H48O12P
chebi:63058				(2R,3S)-EHNA		(2R,3S)-9-(2-hydroxy-3-nonyl)adenine	CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12	C14H23N5O	(2R,3S)-3-(6-amino-9H-purin-9-yl)nonan-2-ol	(R,S)-6-amino-beta-hexyl-alpha-methyl-9H-purine-9-ethanol	(2R,3S)-3-(adenin-9-yl)-2-nonanol	InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m1/s1	277.36530	IOSAAWHGJUZBOG-MNOVXSKESA-N				lincs	LSM-2600;	;formula	C14H23N5O
chebi:90527				N-cyclopropyl-3-\{4-[(cyclopropylmethyl)carbamoyl]phenyl\}-4-methylbenzamide		348.439	N(3)-cyclopropyl-N(4')-(cyclopropylmethyl)-6-methyl[1,1'-biphenyl]-3,4'-dicarboxamide	CC1=CC=C(C(=O)NC2CC2)C=C1C3=CC=C(C=C3)C(=O)NCC4CC4	InChI=1S/C22H24N2O2/c1-14-2-5-18(22(26)24-19-10-11-19)12-20(14)16-6-8-17(9-7-16)21(25)23-13-15-3-4-15/h2,5-9,12,15,19H,3-4,10-11,13H2,1H3,(H,23,25)(H,24,26)	C22H24N2O2	BOPSUAHGQHFKGG-UHFFFAOYSA-N		chebi:35779	chebi:22702		drugbank	DB07835;	;pdbechem	GK5;	;pmid	18614366;	;formula	C22H24N2O2;	;reaxys	18849547
chebi:89601				PC(18:2(9Z,12Z)/16:1(9Z))		C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h14,16-17,19-21,40H,6-13,15,18,22-39H2,1-5H3/b16-14-,19-17-,21-20-/t40-/m1/s1	1-Linoleoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	GPCho(34:3)	Phosphatidylcholine(18:2/16:1)	756.046	(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(34:3)	PC(18:2n6/16:1n7)	GPCho(18:2w6/16:1w7)	Phosphatidylcholine(18:2w6/16:1w7)	Lecithin	GPCho(18:2/16:1)	Phosphatidylcholine(34:3)	PC aa C34:3	C42H78NO8P	PPCVNZFMCABQCL-KXESGEQTSA-N	PC(18:2w6/16:1w7)	GPCho(18:2n6/16:1n7)	PC(18:2/16:1)	Phosphatidylcholine(18:2n6/16:1n7)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08134;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H78NO8P;	;pmid	24023812
chebi:34532				Alprostadil alfadex		LYRPNNXUPAXZGU-OJQZDGIKSA-N	Alprostadil alfadex	G 511	1327.327	InChI=1S/C36H60O30.C20H34O5/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44;1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h7-54H,1-6H2;12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b;13-12+/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-;15-,16+,17+,19+/m10/s1	C36H60O30.C20H34O5	CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O.OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O				cas	55648-20-9;	;kegg	C13548;	;formula	C36H60O30.C20H34O5
chebi:52047				2,4',7-trihydroxyisoflavanone		C15H12O5	InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H	2,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	2,7-dihydroxy-3-(4-hydroxyphenyl)chroman-4-one	2,7,4'-Trihydroxyisoflavanone	OC1Oc2cc(O)ccc2C(=O)C1c1ccc(O)cc1	YACUBWOKTPOMNW-UHFFFAOYSA-N	272.25280	2,4',7-trihydroxyisoflavanone		chebi:72739	chebi:38131		beilstein	8150959;	;kegg	C15567;	;reaxys	8150959;	;formula	C15H12O5
chebi:104761				1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		SIHQACFNVCTPOW-FVCFNFBRSA-N	582.775	InChI=1S/C33H50N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h7-9,13-16,18,23-26,31,38H,10-12,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25+,26-,31-/m1/s1	C33H50N4O5	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3		chebi:24995		lincs	LSM-16124;	;formula	C33H50N4O5
chebi:131839				sodium dodecanoate		C12H23NaO2	Dodecanoic acid, sodium salt	Lauric acid, sodium salt	InChI=1S/C12H24O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;/h2-11H2,1H3,(H,13,14);/q;+1/p-1	C(CCCCCCCC)CCC([O-])=O.[Na+]	222.300	sodium dodecanoate	BTURAGWYSMTVOW-UHFFFAOYSA-M	sodium laurate				cas	629-25-4;	;wikipedia	Sodium_laurate;	;reaxys	3574124;	;formula	C12H23NaO2;	;pmid	25037371	25761664	25934290	24903603	26365517	26794738	26270828	26989345	26873826	25898084	26924290
chebi:95703				N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		498.576	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@H]1CN(C)C(=O)CN4CCOCC4)[C@@H](C)CO	InChI=1S/C25H34N6O5/c1-17-12-31(18(2)15-32)25(34)21-8-19(20-9-26-16-27-10-20)11-28-24(21)36-22(17)13-29(3)23(33)14-30-4-6-35-7-5-30/h8-11,16-18,22,32H,4-7,12-15H2,1-3H3/t17-,18+,22+/m1/s1	C25H34N6O5	KCOGFDLBSVUITM-FGSXEWAUSA-N				lincs	LSM-7082;	;formula	C25H34N6O5
chebi:100770				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		RHXUULWZVSTJED-XHNVNVPESA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4	480.600	InChI=1S/C27H36N4O4/c1-18-14-31(15-20-9-11-28-12-10-20)19(2)17-35-24-13-22(29-26(32)21-5-6-21)7-8-23(24)27(33)30(3)16-25(18)34-4/h7-13,18-19,21,25H,5-6,14-17H2,1-4H3,(H,29,32)/t18-,19-,25+/m0/s1	C27H36N4O4		chebi:24995		lincs	LSM-12144;	;formula	C27H36N4O4
chebi:107174				5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-3-isoxazolecarboxamide		UWHKHLBVCXVTLV-UHFFFAOYSA-N	CC1=NC(=CC=C1)CNC(=O)C2=NOC(=C2)COC3=C(C=C(C=C3)OC)Cl	InChI=1S/C19H18ClN3O4/c1-12-4-3-5-13(22-12)10-21-19(24)17-9-15(27-23-17)11-26-18-7-6-14(25-2)8-16(18)20/h3-9H,10-11H2,1-2H3,(H,21,24)	C19H18ClN3O4	387.818		chebi:51683		lincs	LSM-18528;	;formula	C19H18ClN3O4
chebi:126978				(2S)-2-[(4S,5S)-8-(2-cyclopropylethynyl)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		IKKPAINHCJPYFK-ISJBWFOZSA-N	482.637	InChI=1S/C27H34N2O4S/c1-20-16-29(21(2)19-30)34(31,32)27-14-13-23(12-11-22-9-10-22)15-25(27)33-26(20)18-28(3)17-24-7-5-4-6-8-24/h4-8,13-15,20-22,26,30H,9-10,16-19H2,1-3H3/t20-,21-,26+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CC3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO	C27H34N2O4S				lincs	LSM-38541;	;formula	C27H34N2O4S
chebi:68480				alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc		C74H124N4O56	AIEXLLMNIOXBIG-FZGGLTJBSA-N	1965.76960	alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->2)-beta-D-mannosyl-(1->3)-[alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->2)-beta-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	Galalpha1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C74H124N4O56/c1-16(89)75-31-42(100)55(26(11-85)115-64(31)113)126-65-32(76-17(2)90)43(101)58(27(12-86)122-65)129-72-54(112)61(132-74-63(49(107)38(96)23(8-82)121-74)134-67-34(78-19(4)92)45(103)57(29(14-88)124-67)128-71-53(111)60(40(98)25(10-84)119-71)131-69-51(109)47(105)36(94)21(6-80)117-69)41(99)30(125-72)15-114-73-62(48(106)37(95)22(7-81)120-73)133-66-33(77-18(3)91)44(102)56(28(13-87)123-66)127-70-52(110)59(39(97)24(9-83)118-70)130-68-50(108)46(104)35(93)20(5-79)116-68/h20-74,79-88,93-113H,5-15H2,1-4H3,(H,75,89)(H,76,90)(H,77,91)(H,78,92)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42-,43-,44-,45-,46+,47+,48+,49+,50-,51-,52-,53-,54+,55-,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69-,70+,71+,72+,73-,74+/m1/s1		chebi:90198		pmid	19443021;	;formula	C74H124N4O56
chebi:47957				(3E)-phycocyanobilin		C33H38N4O6	(2R,3E)-8,12-bis(2-carboxyethyl)-18-ethyl-3-ethylidene-2,7,13,17-tetramethyl-2,3-dihydrobilin-1,19(21H,24H)-dione	586.67818	InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7+,26-13-,27-14-,29-15-/t19-/m1/s1	XAVVMXGLKJSJDU-GQEYZBMCSA-N	CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(\\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\\3=C/C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C		chebi:47955		cas	20298-86-6;	;metacyc	CPD-17222;	;formula	C33H38N4O6
chebi:57637				2-methylene-3-methylsuccinate(2-)		InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)/p-2	2-methyl-3-methylidenebutanedioate	2-methylene-3-methylsuccinate dianion	2-methylene-3-methylsuccinate	C6H6O4	CC(C([O-])=O)C(=C)C([O-])=O	142.10940	IZFHMLDRUVYBGK-UHFFFAOYSA-L	2-methyl-3-methylenesuccinate		chebi:28965		formula	C6H6O4
chebi:125525				(2S)-1-(1H-imidazol-5-yl)-2-propanamine		C[C@@H](CC1=CN=CN1)N	C6H11N3	125.172	InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/m0/s1	XNQIOISZPFVUFG-YFKPBYRVSA-N		chebi:18000		lincs	LSM-37035;	;formula	C6H11N3
chebi:114403				5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-2-chloro-N,N-dimethylbenzenesulfonamide		CCOC1=C(C=C(C=C1)Br)S(=O)(=O)NC2=CC(=C(C=C2)Cl)S(=O)(=O)N(C)C	InChI=1S/C16H18BrClN2O5S2/c1-4-25-14-8-5-11(17)9-16(14)26(21,22)19-12-6-7-13(18)15(10-12)27(23,24)20(2)3/h5-10,19H,4H2,1-3H3	HXCIFDQWZQOMLL-UHFFFAOYSA-N	497.814	C16H18BrClN2O5S2		chebi:35358		lincs	LSM-25863;	;formula	C16H18BrClN2O5S2
chebi:131295				LSM-31020		C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)C=CC4=CC=CC=C4)[C@@H](C)CO	ZTEKSXAQYWYLFD-WYEJZRMESA-N	533.620	C29H35N5O5	InChI=1S/C29H35N5O5/c1-18-15-34(19(2)17-35)28(36)24-13-23(12-11-22-9-7-6-8-10-22)14-30-27(24)38-25(18)16-33(5)29(37)31-26-20(3)32-39-21(26)4/h6-14,18-19,25,35H,15-17H2,1-5H3,(H,31,37)/t18-,19+,25+/m1/s1				lincs	LSM-31020;	;formula	C29H35N5O5
chebi:86409		chebi:81425		fortimicin KK1		InChI=1S/C14H30N4O7/c1-3(15)12-11(23)8(20)5(17)14(24-12)25-13-4(16)7(19)9(21)6(18-2)10(13)22/h3-14,18-23H,15-17H2,1-2H3/t3?,4-,5+,6-,7-,8+,9-,10+,11-,12+,13+,14+/m0/s1	C14H30N4O7	WVUDHRISQRHHPW-KEIGUWNGSA-N	366.41060	methylated fortimicin KL1	CN[C@H]1[C@H](O)[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O	InChI=1S/C14H30N4O7/c1-3(15)12-11(23)8(20)5(17)14(24-12)25-13-4(16)7(19)9(21)6(18-2)10(13)22/h3-14,18-23H,15-17H2,1-2H3/t3-,4-,5+,6-,7-,8+,9-,10+,11-,12+,13+,14+/m0/s1	WVUDHRISQRHHPW-NHJHCJIZSA-N	(1R,2S,3S,4S,5S,6R)-2-amino-3,4,6-trihydroxy-5-(methylamino)cyclohexyl 2,6-diamino-2,6,7-trideoxy-L-glycero-alpha-D-gluco-heptopyranoside				kegg	C17974;	;pmid	7490235	1494349;	;formula	C14H30N4O7	366.41060
chebi:30647				hexaaquairon(2+)		JFCJMVGVPNMORU-UHFFFAOYSA-N	163.93668	FeH12O6	InChI=1S/Fe.6H2O/h;6*1H2/q+2;;;;;;	hexaaquairon(2+)	[H][O]([H])[Fe++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]	[Fe(OH2)6](2+)	hexaaquairon(II)		chebi:48997		cas	15365-81-8;	;gmelin	2756;	;formula	FeH12O6;	;molbase	58
chebi:110510				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		C23H28N2O7S	476.545	COC1=CC=C(C=C1)CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C	InChI=1S/C23H28N2O7S/c1-30-16-6-3-14(4-7-16)12-24-22(27)11-17-10-19-18-9-15(25-33(2,28)29)5-8-20(18)32-23(19)21(13-26)31-17/h3-9,17,19,21,23,25-26H,10-13H2,1-2H3,(H,24,27)/t17-,19-,21+,23+/m0/s1	QYXXDFPSNSEWLS-VARILPKDSA-N		chebi:35358		lincs	LSM-21957;	;formula	C23H28N2O7S
chebi:37844				7-chloroindole-3-acetic acid		(7-chloro-1H-indol-3-yl)acetic acid	209.62876	InChI=1S/C10H8ClNO2/c11-8-3-1-2-7-6(4-9(13)14)5-12-10(7)8/h1-3,5,12H,4H2,(H,13,14)	7-chloroindole-3-acetic acid	OC(=O)Cc1c[nH]c2c(Cl)cccc12	C10H8ClNO2	IFOAZUXPPBRTBS-UHFFFAOYSA-N		chebi:37843		beilstein	155956;	;cas	1912-41-0;	;formula	C10H8ClNO2
chebi:123080				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo(3-pyridinyl)methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		RMTKIWQMYKPUOR-HUOQQOJOSA-N	COC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CN=CC=C4	C21H22N2O6	398.410	InChI=1S/C21H22N2O6/c1-27-19(25)9-14-8-16-15-7-13(23-21(26)12-3-2-6-22-10-12)4-5-17(15)29-20(16)18(11-24)28-14/h2-7,10,14,16,18,20,24H,8-9,11H2,1H3,(H,23,26)/t14-,16+,18-,20-/m0/s1				lincs	LSM-34523;	;formula	C21H22N2O6
chebi:38004				1,1'-diethyl-2,2'-cyanine chloride		MHQOURYMHSSLDM-UHFFFAOYSA-M	1-ethyl-2-{[1-ethylquinolin-2(1H)-ylidene]methyl}quinolinium chloride	362.89490	[Cl-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC	1,1'-diethyl-2,2'-cyanine chloride	pseudoisocyanine chloride	2,2'-quinocyanine chloride	N,N'-diethylpseudoisocyanine chloride	C23H23ClN2	InChI=1S/C23H23N2.ClH/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1				cas	2402-42-8;	;beilstein	3581586;	;formula	C23H23ClN2
chebi:50284				lavandulyl diphosphate		InChI=1S/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)	314.20912	CC(=C)C(COP(O)(=O)OP(O)(O)=O)CC=C(C)C	5-methyl-2-(1-methylethenyl)hex-4-en-1-yl trihydrogen diphosphate	LHLLBECTIHFNGQ-UHFFFAOYSA-N	5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl trihydrogen diphosphate	C10H20O7P2				formula	C10H20O7P2
chebi:17521		chebi:26492	chebi:8715		(-)-quinic acid		O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O	Quinic acid	(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid	1L-1(OH),3,4/5-tetrahydroxycyclohexanecarboxylic acid	Kinic acid	(-)-Quinic acid	AAWZDTNXLSGCEK-WYWMIBKRSA-N	D-Quinic acid	C7H12O6	InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1	Chinic acid	L-Quinic acid	192.16658		chebi:26493		wikipedia	Quinic_acid;	;cas	77-95-2;	;pdbechem	QIC;	;kegg	C00296;	;hmdb	HMDB03072;	;formula	C7H12O6;	;beilstein	2212412;	;pmid	22770225	15589483;	;metacyc	QUINATE;	;knapsack	C00001201;	;reaxys	2212412
chebi:124432				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		599.602	CEYHIDAYCYBVJJ-ANSQWYIGSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	InChI=1S/C30H32F3N5O5/c1-18-15-38(19(2)17-39)28(41)24-14-23(35-27(40)20-10-12-34-13-11-20)8-9-25(24)43-26(18)16-37(3)29(42)36-22-6-4-21(5-7-22)30(31,32)33/h4-14,18-19,26,39H,15-17H2,1-3H3,(H,35,40)(H,36,42)/t18-,19+,26-/m0/s1	C30H32F3N5O5				lincs	LSM-35874;	;formula	C30H32F3N5O5
chebi:119748				LSM-31192		CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)CC3=CC=CC=N3)C)[C@@H](C)CO	C24H33N3O4S	459.604	InChI=1S/C24H33N3O4S/c1-5-8-20-10-11-24-22(13-20)31-23(16-26(4)15-21-9-6-7-12-25-21)18(2)14-27(19(3)17-28)32(24,29)30/h5-13,18-19,23,28H,14-17H2,1-4H3/t18-,19-,23+/m0/s1	OYGLGTZFOSPOAJ-SFYKDHMMSA-N				lincs	LSM-31192;	;formula	C24H33N3O4S
chebi:127623				(6R,7S,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-(1-oxo-2-phenylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		416.513	C26H28N2O3	InChI=1S/C26H28N2O3/c1-18(2)8-9-19-10-12-21(13-11-19)26-22-15-27(16-25(31)28(22)23(26)17-29)24(30)14-20-6-4-3-5-7-20/h3-7,10-13,18,22-23,26,29H,14-17H2,1-2H3/t22-,23+,26-/m0/s1	CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CC4=CC=CC=C4	QLTLHCXYXFRUOC-ZEVJAHDQSA-N				lincs	LSM-39180;	;formula	C26H28N2O3
chebi:132053				thifensulfuron		3-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]sulfamoyl}thiophene-2-carboxylic acid	C11H11N5O6S2	LOQQVLXUKHKNIA-UHFFFAOYSA-N	thifensulfuron acid	thiameturon	S1C=CC(=C1C(O)=O)S(NC(=O)NC=2N=C(N=C(N2)OC)C)(=O)=O	InChI=1S/C11H11N5O6S2/c1-5-12-9(15-11(13-5)22-2)14-10(19)16-24(20,21)6-3-4-23-7(6)8(17)18/h3-4H,1-2H3,(H,17,18)(H2,12,13,14,15,16,19)	3-(4-methoxy-6-methyl-1,3,5-triazin-2-ylcarbamoylsulfamoyl)thiophene-2-carboxylic acid	373.368		chebi:48436	chebi:76983		agr	IND21983041	IND21975725	IND91008589	IND44616493	IND21984069	IND23256565	IND89001613	IND88022327;	;pesticides	thifensulfuron;	;formula	C11H11N5O6S2;	;cas	79277-67-1
chebi:69805				Helioside A		InChI=1S/C39H52O23/c40-12-25-30(50)31(51)33(53)38(58-25)62-35-34(60-27(48)6-3-16-1-4-18(41)20(43)9-16)26(15-57-37-32(52)29(49)24(47)14-56-37)59-39(36(35)61-28-11-22(45)23(46)13-55-28)54-8-7-17-2-5-19(42)21(44)10-17/h1-6,9-10,22-26,28-47,49-53H,7-8,11-15H2/b6-3+/t22-,23+,24-,25-,26-,28+,29+,30-,31+,32-,33-,34-,35+,36-,37+,38+,39-/m1/s1	[H]C1[C@@H](O)[C@@H](O)CO[C@@]1([H])O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	SEZVTKPMWFBELW-OYSOTEDGSA-N	C39H52O23	888.81640				pmid	21568305;	;formula	C39H52O23
chebi:114626				5-(4-fluorophenyl)-N-[2-(1-piperidinyl)phenyl]-4-oxazolecarboxamide		365.402	InChI=1S/C21H20FN3O2/c22-16-10-8-15(9-11-16)20-19(23-14-27-20)21(26)24-17-6-2-3-7-18(17)25-12-4-1-5-13-25/h2-3,6-11,14H,1,4-5,12-13H2,(H,24,26)	KIRMGLGMDDHLCV-UHFFFAOYSA-N	C21H20FN3O2	C1CCN(CC1)C2=CC=CC=C2NC(=O)C3=C(OC=N3)C4=CC=C(C=C4)F				lincs	LSM-26088;	;formula	C21H20FN3O2
chebi:111083				N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C31H45N3O5	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C	ZJHDPNYYPDHDNF-CMSZEEODSA-N	539.707	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-33(4)5/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23+,24+,29+/m0/s1		chebi:24995		lincs	LSM-22526;	;formula	C31H45N3O5
chebi:74402				(17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-CoA		(17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-coenzyme A	HJUCRMBCCUXJJG-VDFNWWPHSA-N	(17Z,20Z,23Z,26Z,29Z)-3-ketodotriacontapentaenoyl-coenzyme A	1234.27200	C53H86N7O18P3S	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C53H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,39-40,42,46-48,52,64-65H,4,7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/b6-5-,9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1	17cis,20cis,23cis,26cis,29cis-3-oxodotriacontapentaenoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(17Z,20Z,23Z,26Z,29Z)-3-oxodotriaconta-17,20,23,26,29-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	(17Z,20Z,23Z,26Z,29Z)-3-ketodotriacontapentaenoyl-CoA	17cis,20cis,23cis,26cis,29cis-3-oxodotriacontapentaenoyl-coenzyme A	3-oxo-C32:5(omega-3)-CoA		chebi:15489	chebi:61910	chebi:51006		formula	C53H86N7O18P3S
chebi:36584				pyridine-2-thiol N-oxide		2-mercaptopyridine-N-oxide	FGVVTMRZYROCTH-UHFFFAOYSA-N	2-pyridinethiol, 1-oxide	2-mercaptopyridine monoxide	pyridine-2-thiol N-oxide	pyridine-2-thiol 1-oxide	C5H5NOS	[O-][n+]1ccccc1S	pyridine-2-thiol-1-oxide	1-oxido-2-pyridinyl hydrosulfide	InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H	127.16400				cas	1121-31-9;	;beilstein	906983;	;formula	C5H5NOS
chebi:115623				3-(2-furanyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione		C13H11N3OS	HVPOKHPNVUVCMQ-UHFFFAOYSA-N	InChI=1S/C13H11N3OS/c1-9-5-2-3-6-10(9)16-12(14-15-13(16)18)11-7-4-8-17-11/h2-8H,1H3,(H,15,18)	CC1=CC=CC=C1N2C(=NNC2=S)C3=CC=CO3	257.313				lincs	LSM-27080;	;formula	C13H11N3OS
chebi:109205				N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[3-(phenylmethyl)-2-imidazo[4,5-b]pyridinyl]thio]acetamide		CCC1=NN=C(S1)NC(=O)CSC2=NC3=C(N2CC4=CC=CC=C4)N=CC=C3	TVZRJQBQOACIQC-UHFFFAOYSA-N	C19H18N6OS2	410.519	InChI=1S/C19H18N6OS2/c1-2-16-23-24-18(28-16)22-15(26)12-27-19-21-14-9-6-10-20-17(14)25(19)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,22,24,26)				lincs	LSM-20602;	;formula	C19H18N6OS2
chebi:103310				LSM-14654		InChI=1S/C26H31N3O3/c1-3-7-18-10-11-21-24-23(20(16-30)22(28(24)4-2)15-29(21)25(18)31)26(32)27-13-12-17-8-5-6-9-19(17)14-27/h3,5-11,20,22-24,30H,4,12-16H2,1-2H3/t20-,22-,23+,24+/m0/s1	C26H31N3O3	SCCGZMIGIRUPAJ-IQFVJIFQSA-N	CCN1[C@H]2CN3C(=CC=C(C3=O)C=CC)[C@@H]1[C@@H]([C@H]2CO)C(=O)N4CCC5=CC=CC=C5C4	433.544				lincs	LSM-14654;	;formula	C26H31N3O3
chebi:35097				sec-butylbenzene		sec-Butylbenzene	134.21816	CCC(C)c1ccccc1	s-butylbenzene	secondary butylbenzene	InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3	2-Phenylbutane	(1-Methylpropyl)benzene	sec-butylbenzene	C10H14	ZJMWRROPUADPEA-UHFFFAOYSA-N				cas	135-98-8;	;kegg	C14142;	;formula	C10H14;	;gmelin	261109;	;beilstein	1903902;	;patent	US2011152577	US2010317896;	;pmid	5073722;	;reaxys	1903902
chebi:17473		chebi:78722	chebi:11208	chebi:18979	chebi:651		1-alkyl-2-acetyl-3-acyl-sn-glycerol		a 1-O-alkyl-2-acetyl-3-acyl-sn-glycerol	1-alkyl-2-acetyl-3-acyl-sn-glycerols	C6H8O5R2	CC(=O)O[C@H](CO[*])COC([*])=O		chebi:36727		kegg	C04361;	;formula	C6H8O5R2
chebi:91449				(2S)-N1-[5-(2-tert-butyl-4-thiazolyl)-4-methyl-2-thiazolyl]pyrrolidine-1,2-dicarboxamide		CC1=C(SC(=N1)NC(=O)N2CCC[C@H]2C(=O)N)C3=CSC(=N3)C(C)(C)C	393.530	InChI=1S/C17H23N5O2S2/c1-9-12(10-8-25-14(20-10)17(2,3)4)26-15(19-9)21-16(24)22-7-5-6-11(22)13(18)23/h8,11H,5-7H2,1-4H3,(H2,18,23)(H,19,21,24)/t11-/m0/s1	C17H23N5O2S2	HBPXWEPKNBHKAX-NSHDSACASA-N				lincs	LSM-1204;	;formula	C17H23N5O2S2
chebi:29305				protium(.)		hydrogen radical	hydrogen atom	(1)H(.)	1.00783	protium(.)	p(+)e(-)	InChI=1S/H/i1+0	YZCKVEUIGOORGS-IGMARMGPSA-N	[1H]	monoprotium	H		chebi:29235		cas	12385-13-6;	;formula	H
chebi:58185				2-carboxylato-D-arabinitol 1-phosphate(3-)		273.11140	2-carboxy-D-arabinitol 1-phosphate	C6H10O10P	2-carboxylato-D-arabinitol 1-phosphate	OC[C@@H](O)[C@@H](O)[C@](O)(COP([O-])([O-])=O)C([O-])=O	2-carboxylato-D-arabinitol 1-phosphate trianion	UJTMIRNFEXKGMS-ZMIZWQJLSA-K	InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3/t3-,4-,6-/m1/s1	2-C-[(phosphonooxy)methyl]-D-ribonate		chebi:63551	chebi:35757		formula	C6H10O10P
chebi:86690				lignin cw compound-138		C23H26O8	InChI=1S/C23H26O8/c1-14(29-15(2)24)18-6-9-20(10-7-18)28-13-23(31-17(4)26)19-8-11-21(30-16(3)25)22(12-19)27-5/h6-12,14,23H,13H2,1-5H3	430.16276779199995	DNJCGDJNPCYSFB-UHFFFAOYSA-N	CC(C1=CC=C(C=C1)OCC(C=2C=CC(=C(C2)OC)OC(C)=O)OC(C)=O)OC(C)=O		chebi:36054		formula	C23H26O8
chebi:94496				LSM-5269		C20H32O5	BHMBVRSPMRCCGG-XSLAGTTESA-N	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/t15-,16-,17-,18-/m0/s1	352.466	CCCCC[C@@H](C=C[C@H]1[C@@H]([C@H](CC1=O)O)CC=CCCCC(=O)O)O		chebi:26347		lincs	LSM-5269;	;formula	C20H32O5
chebi:69260				nigerapyrone E		InChI=1S/C11H12O4/c1-7(12)4-5-9-6-10(14-3)8(2)11(13)15-9/h4-6H,1-3H3/b5-4+	ZYAUSSMPHVTIRL-SNAWJCMRSA-N	208.21060	COc1cc(\\C=C\\C(C)=O)oc(=O)c1C	C11H12O4	4-methoxy-3-methyl-6-[(1E)-3-oxobut-1-en-1-yl]-2H-pyran-2-one		chebi:51867	chebi:75885		reaxys	21856158;	;formula	C11H12O4;	;pmid	21774474
chebi:117210				1-(2-phenanthrenyl)ethanone		CC(=O)C1=CC2=C(C=C1)C3=CC=CC=C3C=C2	220.266	CWILMKDSVMROHT-UHFFFAOYSA-N	C16H12O	InChI=1S/C16H12O/c1-11(17)13-8-9-16-14(10-13)7-6-12-4-2-3-5-15(12)16/h2-10H,1H3				lincs	LSM-28659;	;formula	C16H12O
chebi:127305				[(2S,3R)-1-[(4-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(3-pyridinyl)methanone		433.931	C25H24ClN3O2	HSSRQQLXJHDWBD-DHIUTWEWSA-N	InChI=1S/C25H24ClN3O2/c26-21-10-8-18(9-11-21)14-29-22(15-30)23(19-5-2-1-3-6-19)25(29)16-28(17-25)24(31)20-7-4-12-27-13-20/h1-13,22-23,30H,14-17H2/t22-,23-/m1/s1	C1C2(CN1C(=O)C3=CN=CC=C3)[C@@H]([C@H](N2CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C5				lincs	LSM-38865;	;formula	C25H24ClN3O2
chebi:53202				bisphenol A polycarbonate macromolecule		(C16H14O3)n	Poly(oxycarbonyloxy-p-phenyleneisopropylidene-p-phenylene), pyrolyzate	bisphenol A polycarbonate	Bisphenol A polycarbonate				beilstein	8611127;	;formula	(C16H14O3)n
chebi:120420				2-amino-4-(2-ethoxyphenyl)-7-methyl-5-oxo-6-(2-pyridinylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile		C24H22N4O3	CCOC1=CC=CC=C1C2C(=C(OC3=C2C(=O)N(C(=C3)C)CC4=CC=CC=N4)N)C#N	TZWDPFZKHIIADA-UHFFFAOYSA-N	414.457	InChI=1S/C24H22N4O3/c1-3-30-19-10-5-4-9-17(19)21-18(13-25)23(26)31-20-12-15(2)28(24(29)22(20)21)14-16-8-6-7-11-27-16/h4-12,21H,3,14,26H2,1-2H3				lincs	LSM-31863;	;formula	C24H22N4O3
chebi:10311				alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-glycoprotein		C25H41N2O19R	673.596	alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-glycoprotein	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[*]				kegg	C11377;	;formula	C25H41N2O19R
chebi:72878				cardiolipin 62:4(2-)		CL 62:4	C71H128O17P2		chebi:62237		pmid	19656950;	;formula	C71H128O17P2
chebi:78978				(11R)-11-hydroxylauric acid		(11R)-hydroxydodecanoic acid	(11R)-hydroxylauric acid	C12H24O3	KQGAHNAFXMVSGY-LLVKDONJSA-N	InChI=1S/C12H24O3/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1	(11R)-11-hydroxydodecanoic acid	216.31720	C[C@@H](O)CCCCCCCCCC(O)=O		chebi:76937		formula	C12H24O3;	;lipid_maps_instance	LMFA01050253
chebi:123431				N-methyl-2-(4-methylphenyl)-N-(1-methyl-4-piperidinyl)-4-quinazolinamine		CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)N(C)C4CCN(CC4)C	346.469	C22H26N4	InChI=1S/C22H26N4/c1-16-8-10-17(11-9-16)21-23-20-7-5-4-6-19(20)22(24-21)26(3)18-12-14-25(2)15-13-18/h4-11,18H,12-15H2,1-3H3	ZOXGTPAJSZQQQL-UHFFFAOYSA-N				lincs	LSM-34873;	;formula	C22H26N4
chebi:38627				diazine		Diazin	C4H4N2				formula	C4H4N2
chebi:128143				(6S,7R,8S)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		326.365	QNQAIUGVNQWQIS-ZHALLVOQSA-N	C19H19FN2O2	InChI=1S/C19H19FN2O2/c20-15-4-2-1-3-14(15)12-5-7-13(8-6-12)19-16-9-21-10-18(24)22(16)17(19)11-23/h1-8,16-17,19,21,23H,9-11H2/t16-,17-,19-/m1/s1	C1[C@@H]2[C@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=CC=C4F				lincs	LSM-39698;	;formula	C19H19FN2O2
chebi:27600		chebi:20427	chebi:1882		4-hydroxyphthalic acid		OC(=O)c1ccc(O)cc1C(O)=O	MWRVRCAFWBBXTL-UHFFFAOYSA-N	InChI=1S/C8H6O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)(H,12,13)	C8H6O5	182.13020	4-hydroxybenzene-1,2-dicarboxylic acid		chebi:26094		cas	610-35-5;	;kegg	C06680;	;reaxys	2102555;	;formula	C8H6O5
chebi:72054				phosphatidylserine 32:4(1-)		PS(32:4)	C38H65NO10P	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS 32:4	726.8972	phosphatidylserine(32:4)		chebi:57262		formula	C38H65NO10P
chebi:78644				Fatty alcohol 22:2		322.5683	C22H42O	docosadien-1-ol	O[*]	Fatty alcohol 22:2		chebi:24026		formula	C22H42O
chebi:63722				pemetrexed disodium		471.37430	C20H19N5Na2O6	[Na+].[Na+].Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c[nH]c2[nH]1	disodium N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamate	disodium (2S)-2-({4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}amino)pentanedioate	NYDXNILOWQXUOF-GXKRWWSZSA-L	InChI=1S/C20H21N5O6.2Na/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;/q;2*+1/p-2/t13-;;/m0../s1				kegg	D03828;	;formula	C20H19N5Na2O6;	;drugbank	DB00642;	;cas	150399-23-8;	;patent	CN101411710	US2009181990	EP2301909	EP2334685	WO2011064256	WO2011019986	CN101560206	US2011196154	WO2010028105	US2011124861;	;pmid	20209614	19137122;	;reaxys	8964395
chebi:104396				N-[(5S,6R,9R)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		ORSJUXOXPPDIAU-WHSLLNHNSA-N	448.557	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	C23H36N4O5	InChI=1S/C23H36N4O5/c1-15-11-27(22(29)13-25(4)5)16(2)14-32-20-10-18(24-17(3)28)8-9-19(20)23(30)26(6)12-21(15)31-7/h8-10,15-16,21H,11-14H2,1-7H3,(H,24,28)/t15-,16-,21-/m1/s1		chebi:24995		lincs	LSM-15760;	;formula	C23H36N4O5
chebi:28843		chebi:18969	chebi:12101	chebi:2655		5-amino-1-(5-phospho-D-ribosyl)imidazole		PDACUKOKVHBVHJ-ZRTZXPPTSA-N	5'-Phosphoribosyl-5-aminoimidazole	C8H14N3O7P	1-(5-Phospho-D-ribosyl)-5-aminoimidazole	Nc1cncn1C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	Aminoimidazole ribotide	1-(5-O-phosphono-D-ribofuranosyl)-1H-imidazol-5-amine	1-(5'-Phosphoribosyl)-5-aminoimidazole	InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/t4-,6-,7-,8?/m1/s1	1-(5'-phosphoribosyl)-5-aminoimidazole	295.18654	AIR	5-Amino-1-(5-phospho-D-ribosyl)imidazole				cas	25635-88-5;	;kegg	C03373;	;formula	C8H14N3O7P
chebi:95862				1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		543.615	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@@H](C)CO	C30H33N5O5	InChI=1S/C30H33N5O5/c1-20-17-35(21(2)19-36)29(37)26-14-23(9-8-22-10-12-31-13-11-22)16-32-28(26)40-27(20)18-34(3)30(38)33-24-6-5-7-25(15-24)39-4/h5-7,10-16,20-21,27,36H,17-19H2,1-4H3,(H,33,38)/t20-,21-,27+/m0/s1	IVQXIBZAZBUJJC-NOMHHCBYSA-N				lincs	LSM-7241;	;formula	C30H33N5O5
chebi:115508				2-methyl-5-[(4-phenyl-1-piperazinyl)-(3,4,5-trimethoxyphenyl)methyl]-6-thiazolo[3,2-b][1,2,4]triazolol		IFKHJYZMEFGHLK-UHFFFAOYSA-N	InChI=1S/C25H29N5O4S/c1-16-26-25-30(27-16)24(31)23(35-25)21(17-14-19(32-2)22(34-4)20(15-17)33-3)29-12-10-28(11-13-29)18-8-6-5-7-9-18/h5-9,14-15,21,31H,10-13H2,1-4H3	C25H29N5O4S	CC1=NN2C(=C(SC2=N1)C(C3=CC(=C(C(=C3)OC)OC)OC)N4CCN(CC4)C5=CC=CC=C5)O	495.596				lincs	LSM-26965;	;formula	C25H29N5O4S
chebi:59437		chebi:58651		N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl\}-L-asparagine zwitterion		C59H98N6O42	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-[beta-D-xylofuranosyl-(1->2)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-N-[(3S)-3-azaniumyl-3-carboxylatopropanoyl]-2-deoxy-beta-D-glucopyranosylamine	1563.42440	N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine	InChI=1S/C59H98N6O42/c1-14(73)61-28-40(86)45(24(11-71)94-51(28)65-27(77)5-18(60)52(91)92)102-55-31(64-17(4)76)41(87)46(25(12-72)100-55)103-59-50(107-56-44(90)36(82)23(10-70)97-56)47(104-58-49(43(89)35(81)22(9-69)99-58)106-54-30(63-16(3)75)39(85)33(79)20(7-67)96-54)37(83)26(101-59)13-93-57-48(42(88)34(80)21(8-68)98-57)105-53-29(62-15(2)74)38(84)32(78)19(6-66)95-53/h18-26,28-51,53-59,66-72,78-90H,5-13,60H2,1-4H3,(H,61,73)(H,62,74)(H,63,75)(H,64,76)(H,65,77)(H,91,92)/t18-,19+,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36-,37+,38+,39+,40+,41+,42-,43-,44+,45+,46+,47-,48-,49-,50-,51+,53-,54-,55-,56-,57-,58+,59-/m0/s1	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH3+])C([O-])=O	HAGOYFHDXMPZDS-ADYBDAMASA-N				formula	1563.42440	C59H98N6O42
chebi:68453				2-ethyloctanedioic acid		202.24750	2-ethyloctanedioic acid	InChI=1S/C10H18O4/c1-2-8(10(13)14)6-4-3-5-7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14)	C10H18O4	CCC(CCCCCC(O)=O)C(O)=O	WUDDSDIHJHPJRP-UHFFFAOYSA-N	2-ethylsuberic acid		chebi:28383		cas	3971-33-3;	;pmid	22770225;	;formula	C10H18O4;	;reaxys	1778835
chebi:42403				S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate		FC(F)(F)c1nnc(SC(=O)c2ccc(o2)C#Cc2ccccc2)[nH]1	C16H8F3N3O2S	S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate	VNGWUVBXUIDQTK-UHFFFAOYSA-N	363.31495	S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE	InChI=1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)		chebi:73474	chebi:51277		beilstein	10582922;	;drugbank	DB07743;	;pdbechem	F3F;	;formula	C16H8F3N3O2S
chebi:97136				(5R,6R,9R)-5-methoxy-14-[(2-methoxy-1-oxoethyl)amino]-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		InChI=1S/C24H38N4O6/c1-15(2)25-24(31)28-11-16(3)21(33-7)12-27(5)23(30)19-9-8-18(26-22(29)14-32-6)10-20(19)34-13-17(28)4/h8-10,15-17,21H,11-14H2,1-7H3,(H,25,31)(H,26,29)/t16-,17-,21+/m1/s1	C24H38N4O6	478.583	AOOMHDUDPOWWMY-LZJOCLMNSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C		chebi:24995		lincs	LSM-8515;	;formula	C24H38N4O6
chebi:42567		chebi:42562	chebi:5064		fisetin		Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O	2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-1-benzopyran-4-one	2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one	InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H	286.23630	XHEFDIBZLJXQHF-UHFFFAOYSA-N	5-Desoxyquercetin	3,7,3',4'-TETRAHYDROXYFLAVONE	C15H10O6	Fisetin	3,3',4',7-Tetrahydroxyflavone	7,3',4'-Trihydroxyflavonol		chebi:52267	chebi:27741		wikipedia	Fisetin;	;lincs	LSM-6579;	;kegg	C10041;	;formula	286.23630	C15H10O6;	;lipid_maps_instance	LMPK12111566;	;cas	528-48-3;	;patent	US2010010078	CN102028680;	;pdbechem	FSE;	;knapsack	C00004579;	;metacyc	CPD-13503;	;pmid	15781213	23054013	22842629	23277230	23121441;	;beilstein	292829;	;drugbank	DB07795;	;reaxys	292829
chebi:90774				3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-mono(long-chain acyl)-sn-glycerol		[C@H]1(O)[C@@H](OC[C@H]2O[C@H]([C@@H]([C@H]([C@H]2O)O)O)OC[C@@H](CO*)O*)O[C@H](CO)[C@@H]([C@@H]1O)O	long chain acyl-3-O-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol	C16H27O14R				formula	C16H27O14R
chebi:89642				Gestrinone		BJJXHLWLUDYTGC-ANULTFPQSA-N	Ethylnorgestrienone	Gestrigone	13-Ethyl-17-hydroxy-18,19-Dinor-17a-pregna-4,9,11-trien-20-yn-3-one	Gestrinona	Tridomose	InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1	(10S,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6,16-trien-5-one	(17a)-13-ethyl-17-hydroxy-18,19-Dinorpregna-4,9,11-trien-20-yn-3-one	13-Ethyl-17a-ethynyl-17b-hydroxygona-4,9,11-trien-3-one	C21H24O2	O[C@@]1([C@@]2([C@]([C@]3(C(C=C2)=C4C(CC3)=CC(=O)CC4)[H])(CC1)[H])CC)C#C	Dimetriose	Nemestran	308.415		chebi:35789		cas	16320-04-0;	;wikipedia	Gestrinone;	;hmdb	HMDB02720;	;pmid	17707720	11076067	15934041;	;formula	C21H24O2
chebi:101867				(3S,6aS,8R,10aS)-N-(4-chlorophenyl)-8-[2-(cyclohexylmethylamino)-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		InChI=1S/C25H36ClN3O5/c26-18-6-8-19(9-7-18)28-25(32)29-14-20(30)15-33-16-23-22(29)11-10-21(34-23)12-24(31)27-13-17-4-2-1-3-5-17/h6-9,17,20-23,30H,1-5,10-16H2,(H,27,31)(H,28,32)/t20-,21+,22-,23+/m0/s1	494.024	C1CCC(CC1)CNC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)NC4=CC=C(C=C4)Cl)O	SYCYKHHPUCXRJT-GSPCLOLRSA-N	C25H36ClN3O5				lincs	LSM-13228;	;formula	C25H36ClN3O5
chebi:88682				4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate		C=1(C=C(C=CC1)CC(CCC(O)=O)O)OS(=O)(=O)O	InChI=1S/C11H14O7S/c12-9(4-5-11(13)14)6-8-2-1-3-10(7-8)18-19(15,16)17/h1-3,7,9,12H,4-6H2,(H,13,14)(H,15,16,17)	DMBFBGLRQKIWGT-UHFFFAOYSA-N	290.291	4-hydroxy-5-[3-(sulfooxy)phenyl]pentanoic acid	C11H14O7S		chebi:29281		hmdb	HMDB59975;	;pmid	22827565;	;formula	C11H14O7S
chebi:29920		chebi:26074	chebi:14826		phosphoramidate		[P(NH2)O3](2-)	94.99458	phosphoramidic acid, ion(2-)	NP([O-])([O-])=O	amidotrioxidophosphate(2-)	phosphoramidate	H2NO3P	InChI=1S/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)/p-2	amidophosphate	phosphoric amide	PTMHPRAIXMAOOB-UHFFFAOYSA-L				cas	22638-09-1;	;kegg	C02306;	;formula	H2NO3P
chebi:21603		chebi:7195		n-acetylaralkylamine		N-Acetylarylalkylamine	N-acetylaralkylamines	N-Acetylaralkylamine	C2H4NOR				kegg	C02998;	;formula	C2H4NOR
chebi:71682				cyanidin(1-)		Oc1cc([O-])c2cc([O-])c([o+]c2c1)-c1ccc(O)c(O)c1	cyanidin	VEVZSMAEJFVWIL-UHFFFAOYSA-M	C15H9O6	2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-3,5-diolate	285.22840	InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p-1				pmid	8717136;	;formula	C15H9O6;	;metacyc	CPD-591
chebi:62937				icosanoid anion		eicosanoid anions	icosanoid anion	eicosanoid anion	icosanoid anions		chebi:29067		formula	
chebi:100103				2-[(3R,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		YFRMSEXFMHDWES-FSZRXZPDSA-N	C19H26N2O6	378.420	C1C[C@@H]2[C@H](COC[C@@H](CN2)O)O[C@@H]1CC(=O)NCC3=CC4=C(C=C3)OCO4	InChI=1S/C19H26N2O6/c22-13-8-20-15-3-2-14(27-18(15)10-24-9-13)6-19(23)21-7-12-1-4-16-17(5-12)26-11-25-16/h1,4-5,13-15,18,20,22H,2-3,6-11H2,(H,21,23)/t13-,14+,15-,18+/m1/s1				lincs	LSM-11482;	;formula	C19H26N2O6
chebi:76563				(13Z)-icosenoyl-CoA(4-)		InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h9-10,28-30,34-36,40,51-52H,4-8,11-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b10-9-/t30-,34-,35-,36+,40-/m1/s1	1056.00200	CCCCCC\\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(13Z)-eicosenoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(13Z)-icos-13-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	C41H68N7O17P3S	(13Z)-icosenoyl-coenzyme A(4-)	(13Z)-eicosenoyl-CoA	UZVWVONIQVFUPF-VNNCJAHTSA-J	C20:1(omega-7)-CoA(4-)		chebi:77331		formula	C41H68N7O17P3S
chebi:108604				2-[(2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione		236.264	ILUMEPMGPCKGHH-UHFFFAOYSA-N	InChI=1S/C13H16O4/c14-10-3-1-4-11(15)8(10)7-9-12(16)5-2-6-13(9)17/h8-9H,1-7H2	C13H16O4	C1CC(=O)C(C(=O)C1)CC2C(=O)CCCC2=O		chebi:67265		lincs	LSM-19994;	;formula	C13H16O4
chebi:121911				2-[(6-methyl-1H-benzimidazol-2-yl)thio]-1-(2-methyl-1H-indol-3-yl)ethanone		335.425	OLATYNREAIJLCC-UHFFFAOYSA-N	C19H17N3OS	InChI=1S/C19H17N3OS/c1-11-7-8-15-16(9-11)22-19(21-15)24-10-17(23)18-12(2)20-14-6-4-3-5-13(14)18/h3-9,20H,10H2,1-2H3,(H,21,22)	CC1=CC2=C(C=C1)N=C(N2)SCC(=O)C3=C(NC4=CC=CC=C43)C				lincs	LSM-33354;	;formula	C19H17N3OS
chebi:123581				N-[(3-fluorophenyl)methyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		YBKWUZNDQMZJNP-QYZOEREBSA-N	421.463	InChI=1S/C21H28FN3O5/c22-16-3-1-2-15(10-16)12-23-20(27)11-17-4-5-18(19(14-26)30-17)24-21(28)13-25-6-8-29-9-7-25/h1-5,10,17-19,26H,6-9,11-14H2,(H,23,27)(H,24,28)/t17-,18+,19+/m1/s1	C1COCCN1CC(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=CC=C3)F	C21H28FN3O5		chebi:22475		lincs	LSM-35023;	;formula	C21H28FN3O5
chebi:74785				5-carboxymethylaminomethyl-2'-O-methyluridine 5'-monophosphate		C13H20N3O11P	5-carboxymethylaminomethyl-2'-O-methyl-UMP	InChI=1S/C13H20N3O11P/c1-25-10-9(19)7(5-26-28(22,23)24)27-12(10)16-4-6(2-14-3-8(17)18)11(20)15-13(16)21/h4,7,9-10,12,14,19H,2-3,5H2,1H3,(H,17,18)(H,15,20,21)(H2,22,23,24)/t7-,9-,10-,12-/m1/s1	5-carboxymethylaminomethyl-2'-O-methyluridine 5'-phosphate	LUFOMOLJKLANEQ-UGKPPGOTSA-N	425.28520	CO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1cc(CNCC(O)=O)c(=O)[nH]c1=O		chebi:39457		formula	C13H20N3O11P
chebi:2448				actinorhodin		2,2'-[(1R,1'R,3S,3'S)-5,5',10,10'-tetrahydroxy-1,1'-dimethyl-6,6',9,9'-tetraoxo[3,3',4,4',6,6',9,9'-octahydro-1H,1'H-8,8'-binaphtho[2,3-c]pyran]-3,3'-diyl]diacetic acid	Actinorhodine	FXTIILIJTTYSLT-WYUUTHIRSA-N	InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,41-44H,3-6H2,1-2H3,(H,35,36)(H,37,38)/t9-,10-,11+,12+/m1/s1	C[C@H]1O[C@H](CC(O)=O)Cc2c(O)c3C(=O)C=C(C(=O)c3c(O)c12)C1=CC(=O)c2c(O)c3C[C@@H](CC(O)=O)O[C@H](C)c3c(O)c2C1=O	Actinorhodin	C32H26O14	634.54044		chebi:48129	chebi:25830	chebi:35692		pmid	24963940	17579485	24240146	15054568;	;wikipedia	Actinorhodin;	;pdbechem	ZCT;	;kegg	C06691;	;formula	C32H26O14;	;cas	1397-77-9;	;beilstein	76401;	;metacyc	CPD1A0-6123;	;reaxys	22788170
chebi:68568				O-adipoylcarnitine		289.32480	BSVHAXJKBCWVDA-UHFFFAOYSA-N	3-[(5-carboxypentanoyl)oxy]-4-(trimethylammonio)butanoate	3-[(5-carboxypentanoyl)oxy]-4-(trimethylazaniumyl)butanoate	C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCC(O)=O	C13H23NO6	InChI=1S/C13H23NO6/c1-14(2,3)9-10(8-12(17)18)20-13(19)7-5-4-6-11(15)16/h10H,4-9H2,1-3H3,(H-,15,16,17,18)		chebi:17387		reaxys	14657154;	;formula	C13H23NO6;	;pmid	22770225	23315938
chebi:112637				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-naphthalenyl ester		509.598	C27H35N5O5	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)N=N2)[C@H](C)CO	InChI=1S/C27H35N5O5/c1-19-14-32(20(2)17-33)26(34)9-6-12-31-15-23(28-29-31)18-36-25(19)16-30(3)27(35)37-24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13,15,19-20,25,33H,6,9,12,14,16-18H2,1-3H3/t19-,20-,25+/m1/s1	JATGFWCPGFHVCF-FHAGJXEFSA-N		chebi:24995		lincs	LSM-24047;	;formula	C27H35N5O5
chebi:93706				diphenyl(4-piperidinyl)methanol		267.366	InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2	ZMISODWVFHHWNR-UHFFFAOYSA-N	C1CNCCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O	C18H21NO				lincs	LSM-4191;	;formula	C18H21NO
chebi:98412				LSM-9791		InChI=1S/C35H42N4O4/c1-23-19-39(24(2)21-40)34(41)33-32(29-17-11-12-18-30(29)38(33)5)28-16-10-9-15-27(28)22-43-31(23)20-37(4)35(42)36-25(3)26-13-7-6-8-14-26/h6-18,23-25,31,40H,19-22H2,1-5H3,(H,36,42)/t23-,24+,25-,31+/m1/s1	C35H42N4O4	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@H](C)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	WVFRUYXRTWIHMU-FXIKWKPTSA-N	582.734		chebi:46867		lincs	LSM-9791;	;formula	C35H42N4O4
chebi:125025				(1S,5R)-7-[4-(3-cyanophenyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide		C1[C@@H]2C([C@@H](N2)CN1C(=O)NC3=CC=C(C=C3)C(F)(F)F)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	ZTPNIZXKMRRHNE-VSGJHWFKSA-N	InChI=1S/C26H21F3N4O/c27-26(28,29)20-8-10-21(11-9-20)31-25(34)33-14-22-24(23(15-33)32-22)18-6-4-17(5-7-18)19-3-1-2-16(12-19)13-30/h1-12,22-24,32H,14-15H2,(H,31,34)/t22-,23+,24?	C26H21F3N4O	462.467		chebi:18379		lincs	LSM-36487;	;formula	C26H21F3N4O
chebi:112429				2-(2,3-dihydro-1H-inden-5-yloxy)-1-(2,3-dihydroindol-1-yl)ethanone		HZDUGBHIIHKUQT-UHFFFAOYSA-N	C1CC2=C(C1)C=C(C=C2)OCC(=O)N3CCC4=CC=CC=C43	293.360	InChI=1S/C19H19NO2/c21-19(20-11-10-15-4-1-2-7-18(15)20)13-22-17-9-8-14-5-3-6-16(14)12-17/h1-2,4,7-9,12H,3,5-6,10-11,13H2	C19H19NO2				lincs	LSM-23841;	;formula	C19H19NO2
chebi:104745				N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C24H41N3O6S	HNAHSZOZZNPVNF-LVBDUCALSA-N	InChI=1S/C24H41N3O6S/c1-17-14-27(18(2)16-28)24(29)21-13-20(25-34(6,30)31)10-11-22(21)33-19(3)9-7-8-12-32-23(17)15-26(4)5/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18+,19+,23-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C	499.666		chebi:24995		lincs	LSM-16108;	;formula	C24H41N3O6S
chebi:105766				N'-[2-[(6-methoxy-2-methyl-4-quinolinyl)thio]-1-oxoethyl]-2-(1-naphthalenyloxy)acetohydrazide		CC1=NC2=C(C=C(C=C2)OC)C(=C1)SCC(=O)NNC(=O)COC3=CC=CC4=CC=CC=C43	461.535	C25H23N3O4S	InChI=1S/C25H23N3O4S/c1-16-12-23(20-13-18(31-2)10-11-21(20)26-16)33-15-25(30)28-27-24(29)14-32-22-9-5-7-17-6-3-4-8-19(17)22/h3-13H,14-15H2,1-2H3,(H,27,29)(H,28,30)	AYRBRHAXEISWPQ-UHFFFAOYSA-N				lincs	LSM-17128;	;formula	C25H23N3O4S
chebi:131942				[4)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-D-Galp-(1->3)]-beta-L-Rhap-(1->4)-beta-D-Glcp-(1->]n		[4)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-D-Galp-(1->3)]-beta-L-Rhap-(1->4)-beta-D-Glcp-(1->]n	[4)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-[alpha-D-galactosyl-(1->3)]-beta-L-rhamnosyl-(1->4)-beta-D-glucosyl-(1->]n	S. suis serotype 2 capsular polysaccharide	(C49H80N2O37)n.H2O	[4)[Neu5Ac(alpha2-6)Gal(beta1-4)GlcNAc(beta1-3)]Gal(beta1-4)[Gal(alpha1-3)]Rha(beta1-4)Glc(beta1-]n	[4)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)]-beta-D-Gal-(1->4)-[alpha-D-Gal-(1->3)]-beta-L-Rha-(1->4)-beta-D-Glc-(1->]n	Streptococcus suis serotype 2 capsular polysaccharide	0.0				pmid	26912653	20555393;	;formula	(C49H80N2O37)n.H2O
chebi:89466				1-Hydroxy-2-pentanone		WOVLKKLXYZJMSN-UHFFFAOYSA-N	1-hydroxypentan-2-one	C5H10O2	CCCC(CO)=O	102.132	InChI=1S/C5H10O2/c1-2-3-5(7)4-6/h6H,2-4H2,1H3		chebi:27659		hmdb	HMDB59678;	;pmid	24023812;	;formula	C5H10O2
chebi:75655				procyanidin B4 3'-O-gallate		O[C@@H]1[C@H](Oc2cc(O)cc(O)c2[C@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1	(-)-epicatechin-(4alpha->8)-(+)-catechin-3'-O-gallate	InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2/t28-,31+,33+,34-,35-/m1/s1	C37H30O16	(2R,2'R,3S,3'R,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,5,5',7,7'-pentahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3'-yl 3,4,5-trihydroxybenzoate	VLFKNLZNDSEVBZ-GUFPFSRMSA-N	730.62450		chebi:37576		reaxys	4903081;	;formula	C37H30O16
chebi:122012				2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-4-oxo-1H-quinazoline-7-carboxylic acid methyl ester		InChI=1S/C20H19N3O3/c1-12-9-13-5-3-4-6-17(13)23(12)11-18-21-16-10-14(20(25)26-2)7-8-15(16)19(24)22-18/h3-8,10,12H,9,11H2,1-2H3,(H,21,22,24)	C20H19N3O3	ARNFWZQDKJZNHV-UHFFFAOYSA-N	349.384	CC1CC2=CC=CC=C2N1CC3=NC(=O)C4=C(N3)C=C(C=C4)C(=O)OC				lincs	LSM-33455;	;formula	C20H19N3O3
chebi:67989				ginsenoside Rb1		GZYPWOGIYAIIPV-JBDTYSNRSA-N	C54H92O23	panax saponin E	ginsenoside Rb1	sanchinoside E1	GSRb1	gypenoside III	arasaponin E1	2-O-beta-glucopyranosyl-(3beta,12beta)-20-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl-beta-D-glucopyranoside	pseudoginsenoside D	[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	1109.29450	(3beta,12beta)-20-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	gynosaponin C	InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1	(3beta,12beta)-20-{[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	20(S)-ginsenoside Rb1	panaxsaponin E	GS-Rb1				formula	C54H92O23;	;cas	41753-43-9;	;drugbank	DB06749;	;reaxys	4901825;	;pmid	21417387	22893262	23548124	23835558	22692243	23338962	23717116	22428991	22270803	23717130	23219964	23585007	23344209	23082064	22030897	22974003	23042638	22386813	23019960	23434611	22805203;	;metacyc	CPD-9250
chebi:118996				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyl-1-triazolyl)ethyl]-3-oxanyl]cyclohexanecarboxamide		GHLUFTIHFDMMKJ-QRVBRYPASA-N	C20H34N4O3	InChI=1S/C20H34N4O3/c1-2-6-16-13-24(23-22-16)12-11-17-9-10-18(19(14-25)27-17)21-20(26)15-7-4-3-5-8-15/h13,15,17-19,25H,2-12,14H2,1H3,(H,21,26)/t17-,18-,19+/m1/s1	CCCC1=CN(N=N1)CC[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3CCCCC3	378.510				lincs	LSM-30445;	;formula	C20H34N4O3
chebi:84096				2-carboxypalmitoyl-CoA(5-)		2-carboxypalmitoyl-coenzyme A(5-)	CCCCCCCCCCCCCCC(C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	2-carboxyhexadecanoyl-coenzyme A(5-)	XUKMCVIPGKHZGR-QGGHQSAPSA-I	C38H61N7O19P3S	1044.91500	InChI=1S/C38H66N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25(36(50)51)37(52)68-20-19-40-27(46)17-18-41-34(49)31(48)38(2,3)22-61-67(58,59)64-66(56,57)60-21-26-30(63-65(53,54)55)29(47)35(62-26)45-24-44-28-32(39)42-23-43-33(28)45/h23-26,29-31,35,47-48H,4-22H2,1-3H3,(H,40,46)(H,41,49)(H,50,51)(H,56,57)(H,58,59)(H2,39,42,43)(H2,53,54,55)/p-5/t25?,26-,29-,30-,31+,35-/m1/s1	2-carboxyhexadecanoyl-CoA(5-)	2-carboxyhexadecanoyl-CoA		chebi:84128		pmid	19436070;	;formula	C38H61N7O19P3S
chebi:73565				Leu-Leu-Ala		C15H29N3O4	315.40850	L-Leu-L-Leu-L-Ala	CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(O)=O	L-L-A	TZSUCEBCSBUMDP-SRVKXCTJSA-N	L-leucyl-L-leucyl-L-alanine	LLA	InChI=1S/C15H29N3O4/c1-8(2)6-11(16)13(19)18-12(7-9(3)4)14(20)17-10(5)15(21)22/h8-12H,6-7,16H2,1-5H3,(H,17,20)(H,18,19)(H,21,22)/t10-,11-,12-/m0/s1		chebi:47923		reaxys	8000802;	;formula	C15H29N3O4
chebi:108824				1-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	ROWKUSIEMFYXMA-DFXHWTJYSA-N	InChI=1S/C30H37N5O7/c1-17-12-35(18(2)15-36)29(37)22-7-6-8-23(31-30(38)32-27-19(3)33-42-20(27)4)28(22)41-26(17)14-34(5)13-21-9-10-24-25(11-21)40-16-39-24/h6-11,17-18,26,36H,12-16H2,1-5H3,(H2,31,32,38)/t17-,18+,26-/m0/s1	C30H37N5O7	579.645				lincs	LSM-20223;	;formula	C30H37N5O7
chebi:48434				Val(5)-angiotensin II		Asp-Arg-Val-Tyr-Val-His-Pro-Phe	InChI=1S/C49H69N13O12/c1-26(2)39(60-42(67)33(12-8-18-54-49(51)52)56-41(66)32(50)23-38(64)65)45(70)57-34(20-29-14-16-31(63)17-15-29)43(68)61-40(27(3)4)46(71)58-35(22-30-24-53-25-55-30)47(72)62-19-9-13-37(62)44(69)59-36(48(73)74)21-28-10-6-5-7-11-28/h5-7,10-11,14-17,24-27,32-37,39-40,63H,8-9,12-13,18-23,50H2,1-4H3,(H,53,55)(H,56,66)(H,57,70)(H,58,71)(H,59,69)(H,60,67)(H,61,68)(H,64,65)(H,73,74)(H4,51,52,54)/t32-,33-,34-,35-,36-,37-,39-,40-/m0/s1	C49H69N13O12	1032.15258	L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-valyl-L-histidyl-L-prolyl-L-phenylalanine	CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O	NLPUTBDZNNXHCO-CGHBYZBKSA-N	bovine angiotensin II		chebi:48432		beilstein	8184975;	;formula	C49H69N13O12
chebi:100164				(2R,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)-2-azetidinecarbonitrile		CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@H]2C#N)S(=O)(=O)C)CO	332.419	COUPNDMEVDHIHS-ULQDDVLXSA-N	C17H20N2O3S	InChI=1S/C17H20N2O3S/c1-3-4-5-6-13-7-9-14(10-8-13)17-15(11-18)19(16(17)12-20)23(2,21)22/h7-10,15-17,20H,3-4,12H2,1-2H3/t15-,16-,17-/m0/s1				lincs	LSM-11541;	;formula	C17H20N2O3S
chebi:98749				(2R,3S,4R)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H](N[C@H]3C#N)CO	C19H22N2O	ANDSQWRABKLSGR-FHWLQOOXSA-N	InChI=1S/C19H22N2O/c20-12-17-19(18(13-22)21-17)16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h8-11,14,17-19,21-22H,1-5,13H2/t17-,18-,19-/m0/s1	294.391				lincs	LSM-10128;	;formula	C19H22N2O
chebi:130568				(6S,7R,8S)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		UAWVXLNJAFZMLT-DNRQZRRGSA-N	446.496	InChI=1S/C26H26N2O5/c1-16(2)3-4-17-5-7-18(8-6-17)25-20-12-27(13-24(30)28(20)21(25)14-29)26(31)19-9-10-22-23(11-19)33-15-32-22/h5-11,16,20-21,25,29H,12-15H2,1-2H3/t20-,21-,25-/m1/s1	C26H26N2O5	CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5				lincs	LSM-42117;	;formula	C26H26N2O5
chebi:113691				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		KEFKPOALKIRQIF-KYTVRQNUSA-N	C30H33F3N4O4	570.604	InChI=1S/C30H33F3N4O4/c1-19-15-37(20(2)18-38)29(40)24-5-4-6-25(35-28(39)22-11-13-34-14-12-22)27(24)41-26(19)17-36(3)16-21-7-9-23(10-8-21)30(31,32)33/h4-14,19-20,26,38H,15-18H2,1-3H3,(H,35,39)/t19-,20-,26+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO				lincs	LSM-25123;	;formula	C30H33F3N4O4
chebi:122349				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-pyrimidinylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		InChI=1S/C20H22N4O4/c25-12-18-17(24-20(27)14-4-2-1-3-5-14)7-6-16(28-18)10-19(26)22-11-15-8-9-21-13-23-15/h1-9,13,16-18,25H,10-12H2,(H,22,26)(H,24,27)/t16-,17-,18+/m0/s1	382.414	C20H22N4O4	C1=CC=C(C=C1)C(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=NC=NC=C3	JMJYAJMXQVZTFW-OKZBNKHCSA-N		chebi:22702		lincs	LSM-33792;	;formula	C20H22N4O4
chebi:92274				[4-[bis(4-methoxyphenyl)methyl]-1-piperazinyl]-(5-methyl-4-nitro-3-isoxazolyl)methanone		C24H26N4O6	VATZATKKARLDQT-UHFFFAOYSA-N	466.487	CC1=C(C(=NO1)C(=O)N2CCN(CC2)C(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)[N+](=O)[O-]	InChI=1S/C24H26N4O6/c1-16-22(28(30)31)21(25-34-16)24(29)27-14-12-26(13-15-27)23(17-4-8-19(32-2)9-5-17)18-6-10-20(33-3)11-7-18/h4-11,23H,12-15H2,1-3H3				lincs	LSM-2330;	;formula	C24H26N4O6
chebi:67646				(+)-(7S,8S)-guaiacylglycerol		C10H14O5	InChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3/t8-,10-/m0/s1	COc1cc(ccc1O)[C@H](O)[C@@H](O)CO	LSKFUSLVUZISST-WPRPVWTQSA-N	(1S,2S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol	214.21520		chebi:53663		pmid	21469695;	;formula	C10H14O5;	;reaxys	6768724
chebi:100577				N-[(2S,4aR,12aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methoxyacetamide		C28H33N3O6	HUCZTLCWVGQLCW-QQKQFIJSSA-N	InChI=1S/C28H33N3O6/c1-30-23-9-8-21(14-27(33)31-12-11-18-5-3-4-6-19(18)15-31)37-25(23)16-36-24-10-7-20(13-22(24)28(30)34)29-26(32)17-35-2/h3-7,10,13,21,23,25H,8-9,11-12,14-17H2,1-2H3,(H,29,32)/t21-,23+,25+/m0/s1	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)COC)CC(=O)N4CCC5=CC=CC=C5C4	507.579				lincs	LSM-11951;	;formula	C28H33N3O6
chebi:69341				6alpha-acetoxyisoinuviscolide		InChI=1S/C17H22O5/c1-8-7-12-13(9(2)16(19)22-12)15(21-10(3)18)14-11(8)5-6-17(14,4)20/h7,11-15,20H,2,5-6H2,1,3-4H3/t11-,12+,13-,14+,15+,17-/m1/s1	(3aR,4S,4aS,5R,7aS,9aS)-5-hydroxy-5,8-dimethyl-3-methylidene-2-oxo-2,3,3a,4,4a,5,6,7,7a,9a-decahydroazuleno[6,5-b]furan-4-yl acetate	306.35360	PLSCGWSBZMOKAA-RURKYGKJSA-N	CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2=C)C=C(C)[C@H]2CC[C@@](C)(O)[C@H]12	C17H22O5		chebi:47622	chebi:37581	chebi:26878	chebi:37667		pmid	21894898;	;formula	C17H22O5
chebi:38152		chebi:37435	chebi:18470		(-)-11-hydroxy-9,10-dihydrojasmonic acid		ZJPORBFEYXKGKA-VXRWAFEHSA-N	228.28480	C12H20O4	InChI=1S/C12H20O4/c1-8(13)3-2-4-10-9(7-12(15)16)5-6-11(10)14/h8-10,13H,2-7H2,1H3,(H,15,16)/t8?,9-,10-/m1/s1	[(1R,2R)-2-(4-hydroxypentyl)-3-oxocyclopentyl]acetic acid	CC(O)CCC[C@@H]1[C@H](CCC1=O)CC(O)=O		chebi:23747		beilstein	6970652;	;formula	228.28480	C12H20O4
chebi:85300				N(1),N(8)-bis(sinapoyl)-spermidine		PMOOGLRNGWRADJ-GFULKKFKSA-N	557.63530	C29H39N3O8	InChI=1S/C29H39N3O8/c1-37-22-16-20(17-23(38-2)28(22)35)8-10-26(33)31-14-6-5-12-30-13-7-15-32-27(34)11-9-21-18-24(39-3)29(36)25(19-21)40-4/h8-11,16-19,30,35-36H,5-7,12-15H2,1-4H3,(H,31,33)(H,32,34)/b10-8+,11-9+	COc1cc(\\C=C\\C(=O)NCCCCNCCCNC(=O)\\C=C\\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O		chebi:51751	chebi:35618		reaxys	8095708;	;formula	C29H39N3O8;	;pmid	19168716
chebi:100024				(2S,3S,4R)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-yl-1-azetidinecarboxamide		C23H29N3O2	FHQNTJUBGIRGFL-FSSWDIPSSA-N	CC(C)NC(=O)N1[C@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C#CC3CCCCC3)CO	InChI=1S/C23H29N3O2/c1-16(2)25-23(28)26-20(14-24)22(21(26)15-27)19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h10-13,16-17,20-22,27H,3-7,15H2,1-2H3,(H,25,28)/t20-,21+,22+/m1/s1	379.496				lincs	LSM-11403;	;formula	C23H29N3O2
chebi:125353				2,2,3,3-tetramethyl-N-[4-[4-[[oxo-(2,2,3,3-tetramethylcyclopropyl)methyl]amino]phenyl]sulfonylphenyl]-1-cyclopropanecarboxamide		InChI=1S/C28H36N2O4S/c1-25(2)21(26(25,3)4)23(31)29-17-9-13-19(14-10-17)35(33,34)20-15-11-18(12-16-20)30-24(32)22-27(5,6)28(22,7)8/h9-16,21-22H,1-8H3,(H,29,31)(H,30,32)	C28H36N2O4S	CC1(C(C1(C)C)C(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C4C(C4(C)C)(C)C)C	496.664	UHXFWAHRAMUDLJ-UHFFFAOYSA-N		chebi:13248		lincs	LSM-36825;	;formula	C28H36N2O4S
chebi:95176				7-(5-oct-2-enylidene-4-oxo-1-cyclopent-2-enyl)-5-heptenoic acid		CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O	C20H28O3	VHRUMKCAEVRUBK-UHFFFAOYSA-N	InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)	316.435		chebi:26347		lincs	LSM-6456;	;formula	C20H28O3
chebi:64301				calcium cyanamide		methanediimine, calcium salt (1:1)	Cyanamide calcique	Lime nitrogen	80.10200	Nitrogen lime	Cyanamide, calcium salt (1:1)	calcium methanediylidenediazanide	CCaN2	InChI=1S/CN2.Ca/c2-1-3;/q-2;+2	carbimide calcique	MYFXBBAEXORJNB-UHFFFAOYSA-N	[Ca++].[N-]=C=[N-]	Lime-nitrogen	calcium carbimide	carbimida calcica				wikipedia	Calcium cyanamide;	;cas	156-62-7;	;kegg	C19113	D03288;	;reaxys	3690962;	;formula	CCaN2
chebi:28284		chebi:21856	chebi:7404		N(6),N(6)-dimethyladenosine		N6,N6-Dimethyladenosine	N(6),N(6)-Dimethyladenosine	6-Dimethylaminopurine D-riboside	N,N-dimethyladenosine	6-(Dimethylamino)purine riboside	CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	WVGPGNPCZPYCLK-WOUKDFQISA-N	6-Dimethyladenosine	InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1	N,N-Dimethyladenosine	C12H17N5O4	N6-Dimethyladenosine	6-N-Dimethyladenosine	6-(Dimethylamino)purine ribonucleoside	295.29450		chebi:25273		cas	2620-62-4;	;pdbechem	26A;	;kegg	C03416;	;formula	C12H17N5O4;	;beilstein	93906;	;pmid	323854
chebi:66482				sigmoidin A		424.48620	(2S)-2-[3,4-dihydroxy-2,5-bis(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one	BVHLNRAYBCPKOY-NRFANRHFSA-N	CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c(CC=C(C)C)c(O)c1O	InChI=1S/C25H28O6/c1-13(2)5-7-15-9-18(17(8-6-14(3)4)25(30)24(15)29)21-12-20(28)23-19(27)10-16(26)11-22(23)31-21/h5-6,9-11,21,26-27,29-30H,7-8,12H2,1-4H3/t21-/m0/s1	5,7,3',4'-tetrahydroxy-2',5'-diprenylflavone	(2S)- 2-(3,4-dihydroxy-2,5-bis(3-methyl-2-butenyl)phenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one	C25H28O6		chebi:38742		cas	87746-48-3;	;lipid_maps_instance	LMPK12140398;	;reaxys	5171104;	;formula	C25H28O6;	;pmid	2343463	14994185	19941260	22978690
chebi:36022				octadec-6-enoic acid		octadec-6-enoic acid	C18:1n-6	18:1n-6	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)	6-Octadecensaeure	Octadec-6-ensaeure	CNVZJPUDSLNTQU-UHFFFAOYSA-N	C18H34O2	[H]C(CCCCCCCCCCC)=C([H])CCCCC(O)=O	282.46140		chebi:25634		cas	4712-34-9;	;reaxys	1786506;	;formula	C18H34O2
chebi:70719				cis,cis-tetradeca-5,8-dienoic acid		(cis,cis-Delta(5),Delta(8))-tetradecanoic acid	(cis-Delta(5),cis-Delta(8))-tetradecanoic acid	InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6-7,9-10H,2-5,8,11-13H2,1H3,(H,15,16)/b7-6-,10-9-	CCCCC\\C=C/C\\C=C/CCCC(O)=O	224.33920	(Z,Z)-tetradeca-5,8-dienoic acid	HXHZGHRLVRFQDR-HZJYTTRNSA-N	(Z,Z)-5,8-tetradecadienoic acid	C14H24O2	(5Z,8Z)-tetradeca-5,8-dienoic acid		chebi:15904	chebi:26208		reaxys	4975996;	;formula	C14H24O2
chebi:69351				mitchellene C		C15H20O3	rel-(2aR,4aR,5S,7aS,8R,8aR,8bS,8cR)-2a-hydroxy-5,8-dimethyl-2a,4a,5,6,7,7a,8,8a,8b,8c-decahydro-2H-acenaphtho[1,8-bc]furan-2-one	FWQDEFVNOHRDKU-BUOBCXDUSA-N	248.31750	C[C@@H]1[C@H]2CC[C@H](C)[C@@H]3C=C[C@@]4(O)[C@H]([C@@H]1OC4=O)[C@H]23	InChI=1S/C15H20O3/c1-7-3-4-10-8(2)13-12-11(10)9(7)5-6-15(12,17)14(16)18-13/h5-13,17H,3-4H2,1-2H3/t7-,8+,9-,10+,11-,12-,13+,15+/m0/s1		chebi:37667	chebi:26878		pmid	21877688;	;formula	C15H20O3;	;reaxys	21902563
chebi:28878		chebi:23861	chebi:39605	chebi:19040	chebi:4678		dodecan-1-ol		1-Dodecanol	1-Hydroxydodecane	n-Lauryl alcohol	C12H26O	Undecyl carbinol	Dodecylalcohol	dodecan-1-ol	Lauryl alcohol	Lauroyl alcohol	InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3	n-Dodecan-1-ol	LQZZUXJYWNFBMV-UHFFFAOYSA-N	CCCCCCCCCCCCO	Dodecyl alcohol	186.33420		chebi:23866	chebi:15734	chebi:24026		wikipedia	Dodecanol;	;um-bbd_compid	c0564;	;pdbechem	1DO;	;kegg	C02277;	;formula	C12H26O;	;lipid_maps_instance	LMFA05000001;	;cas	112-53-8;	;metacyc	CPD-7867;	;knapsack	C00030152;	;pmid	21485271	7812439;	;hmdb	HMDB11626;	;drugbank	DB06894;	;reaxys	1738860
chebi:71320				cyclopeptine		280.32110	3-benzyl-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione	cyclopeptine	InChI=1S/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20)	C17H16N2O2	KSQNKZMAMGACTL-UHFFFAOYSA-N	CN1C(Cc2ccccc2)C(=O)Nc2ccccc2C1=O				pmid	11916664	2995633;	;formula	C17H16N2O2;	;reaxys	755945
chebi:89015				Methylpyrazine		Methyl-Pyrazine	C5H6N2	2-Methyl-Pyrazine	2-Methylpyrazine	CAWHJQAVHZEVTJ-UHFFFAOYSA-N	FEMA 3309	2-methylpyrazine	InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3	2-Methyl-1,4-diazine	94.115	CC1=CN=CC=N1				cas	109-08-0;	;hmdb	HMDB33112;	;pmid	17314143	21703918	21613503	22972787	22465766	22417522	22541463	21701755	21536621	23411304	21952829;	;formula	C5H6N2
chebi:124986				2-acetyloxyethyl-ethyl-dimethylammonium		C8H18NO2	QANKGJQRYMTXMG-UHFFFAOYSA-N	CC[N+](C)(C)CCOC(=O)C	InChI=1S/C8H18NO2/c1-5-9(3,4)6-7-11-8(2)10/h5-7H2,1-4H3/q+1	160.234		chebi:35287		lincs	LSM-36446;	;formula	C8H18NO2
chebi:64028				9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one		COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC	MKJIEFSOBYUXJB-UHFFFAOYSA-N	2-oxo-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11bH-benzo[a]quinolizine	9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one	InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3	1,2,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one	2-oxo-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-benzoquinolizine	317.42260	C19H27NO3		chebi:3992		cas	58-46-8;	;lincs	LSM-36891;	;kegg	C11168	D08575;	;reaxys	309381;	;formula	C19H27NO3
chebi:6949				Miroestrol		CC1(C)[C@@H]2C[C@]3(O)CC(=O)[C@](O)([C@@H]2[C@H]3O)C2=COc3cc(O)ccc3[C@@H]12	C20H22O6	Miroestrol	358.386	InChI=1S/C20H22O6/c1-18(2)11-6-19(24)7-14(22)20(25,16(11)17(19)23)12-8-26-13-5-9(21)3-4-10(13)15(12)18/h3-5,8,11,15-17,21,23-25H,6-7H2,1-2H3/t11-,15+,16-,17+,19+,20-/m0/s1	RJKLDOLOCIQYFS-PRTISISMSA-N				cas	2618-41-9;	;kegg	C08831;	;knapsack	C00003662;	;formula	C20H22O6
chebi:67943				3beta,23-dihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranoside		634.84030	C36H58O9	InChI=1S/C36H58O9/c1-19-9-14-36(31(43)45-30-29(42)28(41)27(40)22(17-37)44-30)16-15-34(5)21(26(36)20(19)2)7-8-24-32(3)12-11-25(39)33(4,18-38)23(32)10-13-35(24,34)6/h7,19-20,22-30,37-42H,8-18H2,1-6H3/t19-,20+,22-,23-,24-,25+,26+,27-,28+,29-,30+,32+,33+,34-,35-,36+/m1/s1	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	CNLHARKNOPEQIC-CWVWMCCNSA-N	1-O-[3beta,23-dihydroxy-28-oxours-12-en-28-yl]-beta-D-glucopyranose		chebi:33308	chebi:22798		pmid	21309591;	;formula	C36H58O9;	;reaxys	21448538
chebi:91852				2-[[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-oxopentyl]amino]acetic acid		InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)	CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C	WVULKSPCQVQLCU-UHFFFAOYSA-N	C26H43NO5	449.624				lincs	LSM-1775;	;formula	C26H43NO5
chebi:105026				N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide		InChI=1S/C18H17ClF3NO4/c1-25-14-6-10(7-15(26-2)17(14)27-3)8-16(24)23-11-4-5-13(19)12(9-11)18(20,21)22/h4-7,9H,8H2,1-3H3,(H,23,24)	ZWBAQFXYMXGBEA-UHFFFAOYSA-N	C18H17ClF3NO4	403.781	COC1=CC(=CC(=C1OC)OC)CC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F				lincs	LSM-16389;	;formula	C18H17ClF3NO4
chebi:97292				1-[(4R,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-methoxyphenyl)urea		InChI=1S/C29H40N4O5/c1-19-15-33(16-21-9-10-21)20(2)18-38-26-12-11-23(14-25(26)28(34)32(3)17-27(19)37-5)31-29(35)30-22-7-6-8-24(13-22)36-4/h6-8,11-14,19-21,27H,9-10,15-18H2,1-5H3,(H2,30,31,35)/t19-,20+,27+/m0/s1	NFEVTECKVPPYCJ-ASHZAFPQSA-N	C29H40N4O5	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4	524.653		chebi:24995		lincs	LSM-8671;	;formula	C29H40N4O5
chebi:114437				4-[[4-(benzenesulfonyl)-1-piperazinyl]-oxomethyl]-2-methyl-1-phthalazinone		InChI=1S/C20H20N4O4S/c1-22-19(25)17-10-6-5-9-16(17)18(21-22)20(26)23-11-13-24(14-12-23)29(27,28)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3	C20H20N4O4S	412.464	CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)N3CCN(CC3)S(=O)(=O)C4=CC=CC=C4	TVLBYOMAXPTPPQ-UHFFFAOYSA-N				lincs	LSM-25898;	;formula	C20H20N4O4S
chebi:104260				1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C27H39N5O4/c1-6-11-29-27(34)30-22-7-8-24-23(14-22)26(33)31(4)17-25(35-5)19(2)15-32(20(3)18-36-24)16-21-9-12-28-13-10-21/h7-10,12-14,19-20,25H,6,11,15-18H2,1-5H3,(H2,29,30,34)/t19-,20+,25+/m1/s1	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C	C27H39N5O4	497.631	DCHCVUMEJAAHBI-RNHFSVANSA-N		chebi:24995		lincs	LSM-15625;	;formula	C27H39N5O4
chebi:96212				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide		510.586	InChI=1S/C26H34N6O5/c1-18-13-32(19(2)16-33)25(34)10-7-11-31-14-21(27-29-31)17-36-24(18)15-30(3)26(35)22-12-23(37-28-22)20-8-5-4-6-9-20/h4-6,8-9,12,14,18-19,24,33H,7,10-11,13,15-17H2,1-3H3/t18-,19+,24+/m0/s1	C26H34N6O5	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)N=N2)[C@H](C)CO	XYWPMUCHOREPKK-XLNZFTOWSA-N		chebi:24995		lincs	LSM-7591;	;formula	C26H34N6O5
chebi:23378				copper cation		Cu cation	copper cation	Cu	copper cations				formula	Cu
chebi:74099				capryloylglycine		CCCCCCCC(=O)NCC(O)=O	SAVLIIGUQOSOEP-UHFFFAOYSA-N	2-octanamidoacetic acid	InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)	201.26280	Caprylylglycine	N-(1-Oxooctyl)glycine	N-octanoylglycine	C10H19NO3		chebi:29348	chebi:16180		cas	14246-53-8;	;hmdb	HMDB00832;	;reaxys	2209293;	;formula	C10H19NO3
chebi:86642				G c G		CC1=CC=2C(COC(C)=O)C(C=3C=CC(=C(C3)OC)OC(C)=O)OC2C(=C1)OC	C22H24O7	InChI=1S/C22H24O7/c1-12-8-16-17(11-27-13(2)23)21(29-22(16)20(9-12)26-5)15-6-7-18(28-14(3)24)19(10-15)25-4/h6-10,17,21H,11H2,1-5H3	LKSUXTMPZKJLHK-UHFFFAOYSA-N	400.152203108				formula	C22H24O7
chebi:38542				2-(hydroxyimino)-N,N-dimethyl-2-(methylsulfanyl)acetamide		2-(dimethylamino)-N-hydroxy-2-oxo-ethanimidothioic acid methyl ester	CSC(=NO)C(=O)N(C)C	KIDWGGCIROEJJW-UHFFFAOYSA-N	InChI=1S/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h9H,1-3H3	Oxamyl oxime	2-(Hydroxyimino)-N,N-dimethyl-2-(methylmercapto)acetamide	C5H10N2O2S	methyl 2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate	162.21118	Oximino oxamyl		chebi:22307		beilstein	1929813;	;cas	30558-43-1;	;formula	C5H10N2O2S
chebi:125027				(1S,5R)-7-[4-(3-methylphenyl)phenyl]-3-(4-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane		InChI=1S/C25H26N2O2S/c1-17-6-12-22(13-7-17)30(28,29)27-15-23-25(24(16-27)26-23)20-10-8-19(9-11-20)21-5-3-4-18(2)14-21/h3-14,23-26H,15-16H2,1-2H3/t23-,24+,25?	418.553	CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC(=CC=C5)C	CXXKKGQDDQXONQ-XMGLRAKGSA-N	C25H26N2O2S		chebi:35358		lincs	LSM-36489;	;formula	C25H26N2O2S
chebi:47886				methyl prednisolone-16-carboxylate		[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC(C(=O)OC)[C@]1(O)C(=O)CO	methyl (11beta)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate	C23H30O7	methyl 11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate	SNIXVWCOGOOOGH-ZIIXMLBZSA-N	418.48010	InChI=1S/C23H30O7/c1-21-7-6-13(25)8-12(21)4-5-14-15-9-16(20(28)30-3)23(29,18(27)11-24)22(15,2)10-17(26)19(14)21/h6-8,14-17,19,24,26,29H,4-5,9-11H2,1-3H3/t14-,15-,16?,17-,19+,21-,22-,23-/m0/s1		chebi:77166	chebi:36885		beilstein	10733581;	;formula	C23H30O7
chebi:63167				raucaffrinoline		(17R,20alpha,21beta)-1,2-didehydro-1-demethyl-19-hydroxy-21-methyl-18-norajmalan-17-yl acetate	raucaffrinoline	C21H24N2O3	[H][C@@]12C[C@H]3[C@@H](CO)[C@H](C)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N=C24	InChI=1S/C21H24N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,10,12-13,16-18,20,24H,7-9H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1	(6S,8S,9R,10S,11aS,12aR)-9-(hydroxymethyl)-8-methyl-8,9,10,11,11a,12-hexahydro-6H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizin-13-yl acetate	XIMPCXFLDSKALH-FXRWJBKJSA-N	352.42690				pmid	12141861	17142919	5020328	19775092	12031452;	;formula	C21H24N2O3;	;reaxys	7002801	9294799
chebi:118130				N-[(2S,3S,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(2-pyridinyl)acetamide		C17H27N3O5S	ATYYOVKYGVPSBZ-HRCADAONSA-N	385.480	CCS(=O)(=O)NCC[C@@H]1CC[C@@H]([C@H](O1)CO)NC(=O)CC2=CC=CC=N2	InChI=1S/C17H27N3O5S/c1-2-26(23,24)19-10-8-14-6-7-15(16(12-21)25-14)20-17(22)11-13-5-3-4-9-18-13/h3-5,9,14-16,19,21H,2,6-8,10-12H2,1H3,(H,20,22)/t14-,15-,16+/m0/s1				lincs	LSM-29579;	;formula	C17H27N3O5S
chebi:79678				2,2-dimethyl-3-(4-methoxyphenyl)-4-ethyl-6-(1-pyrrolidinylmethyl)-2H-1-benzopyran-7-ol		393.51850	4-ethyl-3-(4-methoxyphenyl)-2,2-dimethyl-6-[(pyrrolidin-1-yl)methyl]-2H-1-benzopyran-7-ol	C25H31NO3	CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2cc(O)c(CN3CCCC3)cc12	KVMDJZAOBOVORV-UHFFFAOYSA-N	InChI=1S/C25H31NO3/c1-5-20-21-14-18(16-26-12-6-7-13-26)22(27)15-23(21)29-25(2,3)24(20)17-8-10-19(28-4)11-9-17/h8-11,14-15,27H,5-7,12-13,16H2,1-4H3		chebi:25235		kegg	C15160;	;formula	C25H31NO3
chebi:84370				cladoniamide E		CNC(=O)[C@]1(O)C(=O)c2c([nH]c3ccc(Cl)cc23)-c2c(OC)c3cc(Cl)ccc3n12	(6R)-2,9-dichloro-6-hydroxy-13-methoxy-N-methyl-7-oxo-7,12-dihydro-6H-pyrido[1,2-a:3,4-b']diindole-6-carboxamide	YOJVEXXBEGGPCU-OAQYLSRUSA-N	C21H15Cl2N3O4	InChI=1S/C21H15Cl2N3O4/c1-24-20(28)21(29)19(27)15-11-7-9(22)3-5-13(11)25-16(15)17-18(30-2)12-8-10(23)4-6-14(12)26(17)21/h3-8,25,29H,1-2H3,(H,24,28)/t21-/m1/s1	444.26800		chebi:83956	chebi:37622	chebi:26878		reaxys	19021253;	;formula	C21H15Cl2N3O4;	;pmid	18646774	21876764
chebi:67815				cupacinoside		(2E,6E,10E)-3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraen-1-yl 6-O-acetyl-2-O-(2,3,4-tri-O-acetyl-6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	WIVIEKSHGBRJOH-UZZLBKCXSA-N	[H][C@@]1(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]1OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	C40H62O14	InChI=1S/C40H62O14/c1-23(2)14-11-15-24(3)16-12-17-25(4)18-13-19-26(5)20-21-47-39-36(34(46)33(45)32(53-39)22-48-28(7)41)54-40-38(52-31(10)44)37(51-30(9)43)35(27(6)49-40)50-29(8)42/h14,16,18,20,27,32-40,45-46H,11-13,15,17,19,21-22H2,1-10H3/b24-16+,25-18+,26-20+/t27-,32+,33+,34-,35-,36+,37+,38+,39+,40-/m0/s1	766.91190				pmid	21438586;	;formula	C40H62O14
chebi:78834				ascr#8		InChI=1S/C20H27NO7/c1-12(27-20-17(23)11-16(22)13(2)28-20)5-3-4-6-18(24)21-15-9-7-14(8-10-15)19(25)26/h4,6-10,12-13,16-17,20,22-23H,3,5,11H2,1-2H3,(H,21,24)(H,25,26)/b6-4+/t12-,13+,16-,17-,20-/m1/s1	C20H27NO7	4-({(2E,6R)-6-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]hept-2-enoyl}amino)benzoic acid	393.43090	WMKIQPAVTRWYKZ-XPUFHXNMSA-N	C[C@H](CC\\C=C\\C(=O)Nc1ccc(cc1)C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	N-(6'R-[3''R,5''R-dihydroxy-6''S-methyl-(2H)-tetrahydropyran-2'-yloxy]-2'E-heptenoyl)-4-aminobenzoic acid		chebi:25384	chebi:37622		smid	ascr%238%0D;	;cas	1172120-40-9;	;pmid	22253572	19665885	23213209	22701701	22239548	21423575	20151418	22665789	19346493	19813005	20135027	22503501;	;formula	C20H27NO7;	;reaxys	22233428
chebi:112830				4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide		CC1=CC=C(C=C1)C(=O)NC2=NN=C(S2)C	IKAJSLFVCPMOCD-UHFFFAOYSA-N	C11H11N3OS	InChI=1S/C11H11N3OS/c1-7-3-5-9(6-4-7)10(15)12-11-14-13-8(2)16-11/h3-6H,1-2H3,(H,12,14,15)	233.291		chebi:22702		lincs	LSM-24240;	;formula	C11H11N3OS
chebi:123402				LSM-34844		InChI=1S/C28H29N3O5/c1-28(2)13-18-23(19(32)14-28)22(17-10-11-20(35-3)21(12-17)36-4)24-25(29-18)31(27(34)30-26(24)33)15-16-8-6-5-7-9-16/h5-12,22-23H,13-15H2,1-4H3,(H,30,33,34)	C28H29N3O5	487.548	GQFNSLCDWJCOPM-UHFFFAOYSA-N	CC1(CC2=NC3=C(C(C2C(=O)C1)C4=CC(=C(C=C4)OC)OC)C(=O)NC(=O)N3CC5=CC=CC=C5)C				lincs	LSM-34844;	;formula	C28H29N3O5
chebi:68976				Biexcisusin B, (rel)-		C48H68O14	LXQRUBFETHTMTE-XTETYGSLSA-N	InChI=1S/C48H68O14/c1-21(49)58-30-13-25-17-46(19-28(53)36-42(5,6)34(60-23(3)51)15-32(55)44(36,9)38(30)46)40-27(25)11-12-48(62-40)26-14-31(59-22(2)50)39-45(10)33(56)16-35(61-24(4)52)43(7,8)37(45)29(54)20-47(39,18-26)41(48)57/h25-26,28-39,53-56H,11-20H2,1-10H3/t25-,26-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,44+,45+,46-,47-,48-/m0/s1	[H][C@]12C[C@H](OC(C)=O)[C@@]3([H])[C@]4(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@@]4([H])[C@@H](O)C[C@]3(C1)C1=C2CC[C@@]2(O1)C(=O)[C@@]13C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]4(C)[C@]1([H])[C@H](C[C@@]2([H])C3)OC(C)=O)OC(C)=O	869.04510				pmid	22066578;	;formula	C48H68O14
chebi:117239				1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(dimethylamino)propyl]-1-ethylthiourea		CCN(CC1COC2=CC=CC=C2O1)C(=S)NCCCN(C)C	337.482	C17H27N3O2S	PRDJXTKRRPZPCN-UHFFFAOYSA-N	InChI=1S/C17H27N3O2S/c1-4-20(17(23)18-10-7-11-19(2)3)12-14-13-21-15-8-5-6-9-16(15)22-14/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H,18,23)				lincs	LSM-28688;	;formula	C17H27N3O2S
chebi:112350				4-methyl-N-[5-[2-[2-[[1-[(4-methylphenyl)methyl]-3-indolyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide		522.623	C29H26N6O2S	FCFIMGYJKSFKSJ-UHFFFAOYSA-N	InChI=1S/C29H26N6O2S/c1-19-7-11-21(12-8-19)17-35-18-23(24-5-3-4-6-25(24)35)16-30-32-26(36)15-27-33-34-29(38-27)31-28(37)22-13-9-20(2)10-14-22/h3-14,16,18H,15,17H2,1-2H3,(H,32,36)(H,31,34,37)	CC1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)C=NNC(=O)CC4=NN=C(S4)NC(=O)C5=CC=C(C=C5)C				lincs	LSM-23762;	;formula	C29H26N6O2S
chebi:62515				alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc		N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	LJYGCZXFBOCZHA-JGIIURCWSA-N	alphaGalNAc(alpha1->3)Gal-(beta1->4)GlcNAc	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O	(Gal)1 (GalNAc)1 (GlcNAc)1	586.54090	InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)18(10(5-27)36-20(11)35)39-22-17(34)19(14(31)9(4-26)38-22)40-21-12(24-7(2)29)15(32)13(30)8(3-25)37-21/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19+,20?,21-,22+/m1/s1	alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc	C22H38N2O16				kegg	G00939;	;pmid	6172274;	;formula	C22H38N2O16
chebi:84755		chebi:90760		2-deoxy-D-glucopyranose		2-deoxymannopyranose	2-deoxy-D-arabino-hexopyranose	C6H12O5	InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6+/m1/s1	2-deoxyglucopyranose	2-deoxy-D-mannopyranose	164.15650	PMMURAAUARKVCB-CERMHHMHSA-N	OC[C@H]1OC(O)C[C@@H](O)[C@@H]1O	2-deoxy-D-glucose		chebi:15866		wikipedia	2-Deoxy-D-glucose;	;kegg	C00586;	;metacyc	2-DEOXY-D-GLUCOSE;	;formula	C6H12O5;	;reaxys	1281088
chebi:94813				3-[(4-anilino-2-methoxyphenyl)sulfamoyl]-2-thiophenecarboxylic acid methyl ester		C19H18N2O5S2	NDFKBGWLUHKMFY-UHFFFAOYSA-N	COC1=C(C=CC(=C1)NC2=CC=CC=C2)NS(=O)(=O)C3=C(SC=C3)C(=O)OC	418.490	InChI=1S/C19H18N2O5S2/c1-25-16-12-14(20-13-6-4-3-5-7-13)8-9-15(16)21-28(23,24)17-10-11-27-18(17)19(22)26-2/h3-12,20-21H,1-2H3		chebi:35358		lincs	LSM-6014;	;formula	C19H18N2O5S2
chebi:21645		chebi:7233		N-acyl-L-arginine		NC(=N)NCCC[C@H](NC([*])=O)C(O)=O	N-acyl-L-arginines	C7H13N4O3R		chebi:21644		kegg	C02562;	;formula	C7H13N4O3R
chebi:4478				Diacetoxyscirpenol		Diacetoxyscirpenol	AUGQEEXBDZWUJY-ZLJUKNTDSA-N	C19H26O7	CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]11CO1	InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19-/m1/s1	366.406		chebi:55517		cas	2270-40-8;	;kegg	C09662;	;knapsack	C00003129;	;formula	C19H26O7
chebi:121370				2-[[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)thio]methyl]benzonitrile		C17H14N4S	InChI=1S/C17H14N4S/c1-13-19-20-17(21(13)16-9-3-2-4-10-16)22-12-15-8-6-5-7-14(15)11-18/h2-10H,12H2,1H3	306.387	CC1=NN=C(N1C2=CC=CC=C2)SCC3=CC=CC=C3C#N	LYPDMUWLXFBPQY-UHFFFAOYSA-N				lincs	LSM-32813;	;formula	C17H14N4S
chebi:106245				1-[[(2R,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		InChI=1S/C26H38N4O5/c1-5-12-27-25(33)29(4)16-22-18(2)15-30(19(3)17-31)24(32)21-13-20(14-28-23(21)35-22)8-11-26(34)9-6-7-10-26/h13-14,18-19,22,31,34H,5-7,9-10,12,15-17H2,1-4H3,(H,27,33)/t18-,19-,22-/m0/s1	C26H38N4O5	LOALBDSDXWHRAT-IPJJNNNSSA-N	CCCNC(=O)N(C)C[C@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CC3(CCCC3)O)[C@@H](C)CO)C	486.605		chebi:35618		lincs	LSM-17606;	;formula	C26H38N4O5
chebi:121718				1-hydroxy-2-(5-phenyl-1H-pyrazol-3-yl)-4H-1,2,4-benzotriazin-3-one		XXQRNOQRMWRZTA-UHFFFAOYSA-N	C16H13N5O2	InChI=1S/C16H13N5O2/c22-16-17-12-8-4-5-9-14(12)21(23)20(16)15-10-13(18-19-15)11-6-2-1-3-7-11/h1-10,23H,(H,17,22)(H,18,19)	C1=CC=C(C=C1)C2=CC(=NN2)N3C(=O)NC4=CC=CC=C4N3O	307.307				lincs	LSM-33161;	;formula	C16H13N5O2
chebi:101781				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		InChI=1S/C28H29FN2O7S/c1-36-19-6-4-7-21(12-19)39(34,35)31-18-9-10-25-22(11-18)23-13-20(37-26(16-32)28(23)38-25)14-27(33)30-15-17-5-2-3-8-24(17)29/h2-12,20,23,26,28,31-32H,13-16H2,1H3,(H,30,33)/t20-,23+,26-,28-/m1/s1	556.605	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=C5F	C28H29FN2O7S	UQAGOAYYXRCKNS-SJPQFPLUSA-N		chebi:35358		lincs	LSM-13143;	;formula	C28H29FN2O7S
chebi:9860				Umbellulone		(-)-Umbellulone	Umbellulone	C10H14O	150.218	LTTVJAQLCIHAFV-WCBMZHEXSA-N	InChI=1S/C10H14O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8H,5H2,1-3H3/t8-,10+/m0/s1	CC(C)[C@]12C[C@H]1C(C)=CC2=O		chebi:17087		cas	546-78-1	24545-81-1;	;kegg	C09911;	;knapsack	C00003066	C00011054;	;formula	C10H14O
chebi:79689				17beta-Hydroxyestr-4-en-3-one benzoate		378.50390	InChI=1S/C25H30O3/c1-25-14-13-20-19-10-8-18(26)15-17(19)7-9-21(20)22(25)11-12-23(25)28-24(27)16-5-3-2-4-6-16/h2-6,15,19-23H,7-14H2,1H3/t19-,20+,21+,22-,23-,25-/m0/s1	C25H30O3	Nandrolone benzoate	NZGKYNGOBSDZNY-YNFNDHOQSA-N	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1				kegg	C15171;	;formula	C25H30O3
chebi:118293				3-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]benzenesulfonamide		C19H27FN2O5S	KSBPLIKBKJINFF-NJAFHUGGSA-N	InChI=1S/C19H27FN2O5S/c20-14-5-4-6-16(11-14)28(25,26)21-17-8-7-15(27-18(17)13-23)12-19(24)22-9-2-1-3-10-22/h4-6,11,15,17-18,21,23H,1-3,7-10,12-13H2/t15-,17+,18+/m1/s1	C1CCN(CC1)C(=O)C[C@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	414.493				lincs	LSM-29742;	;formula	C19H27FN2O5S
chebi:27777		chebi:22176	chebi:43006	chebi:2396		acetohydroxamic acid		Cetohyroxamic acid	75.06664	acido acetohidroxamico	N-Hydroxyacetamide	CC(=O)NO	InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)	Lithostat	Acetohydroxamic acid	AHA	acidum acetohydroxamicum	Methylhydroxamic acid	acide acetohydroxamique	RRUDCFGSUDOHDG-UHFFFAOYSA-N	Acethydroxamsaure	acetohydroxamic acid	N-Acetylhydroxylamine	N-hydroxyacetamide	ACETOHYDROXAMIC ACID	C2H5NO2	Acetic acid, oxime	N-Acetyl hydroxyacetamide	Acethydroxamsaeure	Acetylhydroxamic acid		chebi:22177		wikipedia	Acetohydroxamic_Acid;	;cas	546-88-3;	;pdbechem	HAE;	;kegg	C06808	D00220;	;formula	C2H5NO2;	;beilstein	1739019;	;drugbank	DB00551
chebi:8466				propafenone hydrochloride		Arythmol	propafenone HCl	1-{2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one hydrochloride	XWIHRGFIPXWGEF-UHFFFAOYSA-N	C21H28ClNO3	Rythmol	Propafenon hydrochlorid	Cl.CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1	InChI=1S/C21H27NO3.ClH/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17;/h3-11,18,22-23H,2,12-16H2,1H3;1H	2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]-N-propylpropan-1-aminium chloride	C21H27NO3.HCl	377.90500				cas	34183-22-7;	;drugbank	DB01182;	;kegg	D00640;	;reaxys	4343069;	;formula	C21H28ClNO3	C21H27NO3.HCl
chebi:33797				glucaric acid derivative		glucaric acids	glucaric acid derivatives		chebi:63438		formula	
chebi:126331				N-[[(2R,3S,4S)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylacetamide		CC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=C(C=C2)C3=CC=C(C=C3)F)CN(C)C(=O)C	384.445	InChI=1S/C22H25FN2O3/c1-14(27)24(3)12-20-22(21(13-26)25(20)15(2)28)18-6-4-16(5-7-18)17-8-10-19(23)11-9-17/h4-11,20-22,26H,12-13H2,1-3H3/t20-,21+,22-/m0/s1	VSSLUMFLNCMGMA-BDTNDASRSA-N	C22H25FN2O3				lincs	LSM-37897;	;formula	C22H25FN2O3
chebi:17323		chebi:26140		trans-pinosylvin		pinosylvine	Oc1cc(O)cc(c1)\\C=C\\c1ccccc1	InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+	(E)-5-(2-phenylethenyl)-1,3-benzenediol	C14H12O2	trans-3,5-dihydroxystilbene	YCVPRTHEGLPYPB-VOTSOKGWSA-N	212.24388	(E)-pinosylvin	5-[(E)-2-phenylvinyl]benzene-1,3-diol	5-[(1E)-2-phenylethenyl]benzene-1,3-diol	(E)-3,5-stilbenediol		chebi:36011		cas	22139-77-1	102-61-4;	;beilstein	1870942;	;kegg	C01745;	;knapsack	C00002897;	;formula	C14H12O2
chebi:123746				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		C30H36F3N5O5	InChI=1S/C30H36F3N5O5/c1-17-13-38(18(2)16-39)28(40)23-7-6-8-24(34-29(41)35-26-19(3)36-43-20(26)4)27(23)42-25(17)15-37(5)14-21-9-11-22(12-10-21)30(31,32)33/h6-12,17-18,25,39H,13-16H2,1-5H3,(H2,34,35,41)/t17-,18+,25-/m1/s1	603.634	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	RQWZPZKMXFSKNS-FUMQJTLXSA-N				lincs	LSM-35188;	;formula	C30H36F3N5O5
chebi:120126				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(methoxymethyl)-1-triazolyl]ethyl]-3-oxanyl]-4-pyridinecarboxamide		COCC1=CN(N=N1)CC[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=CC=NC=C3	InChI=1S/C18H25N5O4/c1-26-12-14-10-23(22-21-14)9-6-15-2-3-16(17(11-24)27-15)20-18(25)13-4-7-19-8-5-13/h4-5,7-8,10,15-17,24H,2-3,6,9,11-12H2,1H3,(H,20,25)/t15-,16+,17+/m0/s1	C18H25N5O4	FBXATGIHHFZDOF-GVDBMIGSSA-N	375.423				lincs	LSM-31569;	;formula	C18H25N5O4
chebi:60303				testosterone-3-CMO-Hist		3-(O-carboxymethyl)oxime histamine derivative	InChI=1S/C26H38N4O3/c1-25-10-7-18(30-33-15-24(32)28-12-9-19-14-27-16-29-19)13-17(25)3-4-20-21-5-6-23(31)26(21,2)11-8-22(20)25/h13-14,16,20-23,31H,3-12,15H2,1-2H3,(H,27,29)(H,28,32)/t20-,21-,22-,23-,25-,26-/m0/s1	454.60490	JCZWRYDTPWMMKC-IXKNJLPQSA-N	2-{[(17beta-hydroxyandrost-4-en-3-ylidene)amino]oxy}-N-[2-(1H-imidazol-4-yl)ethyl]acetamide	C26H38N4O3	[H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=NOCC(=O)NCCc1c[nH]cn1		chebi:36816		pmid	10400384;	;formula	C26H38N4O3
chebi:93250				2-[(3-phenyl-1-indazolyl)methyl]oxazole		BBRJTTHEZKXCRN-UHFFFAOYSA-N	InChI=1S/C17H13N3O/c1-2-6-13(7-3-1)17-14-8-4-5-9-15(14)20(19-17)12-16-18-10-11-21-16/h1-11H,12H2	275.305	C1=CC=C(C=C1)C2=NN(C3=CC=CC=C32)CC4=NC=CO4	C17H13N3O				lincs	LSM-3593;	;formula	C17H13N3O
chebi:11791				3-deoxy-D-manno-octulosonic acid		3-deoxy-D-manno-octulosonic acid	3-deoxyoctulosonic acid	C8H14O8		chebi:24963		formula	C8H14O8
chebi:37150				1,4-dibromobenzene		InChI=1S/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H	p-dibromobenzene	Brc1ccc(Br)cc1	235.90396	C6H4Br2	1,4-dibromobenzene	p-bromophenyl bromide	SWJPEBQEEAHIGZ-UHFFFAOYSA-N		chebi:37147		cas	106-37-6;	;beilstein	1904543;	;gmelin	122878;	;formula	C6H4Br2
chebi:38568				(3S,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid		InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19+/m1/s1	411.46598	FJLGEFLZQAZZCD-VVZAMHAXSA-N	(3S,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid	CC(C)n1c(\\C=C\\[C@@H](O)C[C@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12	(3S,5S,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid	C24H26FNO4		chebi:38562		formula	C24H26FNO4
chebi:78340				1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion		1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoethanolamine	C41H80NO7P	CCCCCCCCCCCCCCCC\\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\\C=C/CCCCCCCC	XVYPOHCSLJZFED-QZEVRULJSA-N	InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,36,40H,3-17,19,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b20-18-,36-33-/t40-/m1/s1	730.05020	GPE(P-18:0/18:1)	2-azaniumylethyl (2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propyl phosphate	1-(1-enyl-stearoyl)-2-oleoyl-GPE		chebi:77290		pmid	23071296;	;formula	C41H80NO7P
chebi:65378				albibrissinoside A		LBCYGUJDJLOLKR-RRMXGVNISA-N	658.60180	3,4,5-trimethoxyphenyl 2-O-[(2S,3R,4S)-3,4-dihydroxy-4-{[(4-hydroxy-3,5-dimethoxybenzoyl)oxy]methyl}tetrahydrofuran-2-yl]-beta-D-glucopyranoside	3,4,5-trimethoxyphenyl-1-O-beta-D-(5-O-syringoyl)-apiofuranosyl-(1->2)-beta-D-glucopyranoside	InChI=1S/C29H38O17/c1-37-15-6-13(7-16(38-2)20(15)31)26(35)42-11-29(36)12-43-28(25(29)34)46-24-22(33)21(32)19(10-30)45-27(24)44-14-8-17(39-3)23(41-5)18(9-14)40-4/h6-9,19,21-22,24-25,27-28,30-34,36H,10-12H2,1-5H3/t19-,21-,22+,24-,25+,27-,28+,29-/m1/s1	[H][C@]1(OC[C@](O)(COC(=O)c2cc(OC)c(O)c(OC)c2)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1cc(OC)c(OC)c(OC)c1	C29H38O17		chebi:51683	chebi:36054	chebi:22798		pmid	18273876	15577257;	;formula	C29H38O17;	;reaxys	9978781
chebi:80464				Deinoxanthin		C40H54O3	CC(\\C=C\\CC(C)(C)O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C[C@@H](O)C1(C)C	582.85500	GJFBHWJTMDTLNX-UWCSZFODSA-N	InChI=1S/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-39(7,8)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)37(41)29-38(42)40(36,9)10/h11-27,38,42-43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+/t38-/m1/s1				kegg	C16347;	;formula	C40H54O3
chebi:61728				hydroxypolyether aldehyde		hydroxypolyether aldehydes		chebi:17478	chebi:46792		
chebi:105233				2-(2,4-dichlorophenoxy)-N-(2-furanylmethyl)acetamide		C13H11Cl2NO3	InChI=1S/C13H11Cl2NO3/c14-9-3-4-12(11(15)6-9)19-8-13(17)16-7-10-2-1-5-18-10/h1-6H,7-8H2,(H,16,17)	C1=COC(=C1)CNC(=O)COC2=C(C=C(C=C2)Cl)Cl	RKRCNHHERYWPCG-UHFFFAOYSA-N	300.138		chebi:23697		lincs	LSM-16596;	;formula	C13H11Cl2NO3
chebi:120285				N-[(4-fluorophenyl)methyl]-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		RCCDRCNDPSXTFI-CEWLAPEOSA-N	COC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC=C(C=C3)F	InChI=1S/C22H25FN2O6S/c1-30-17-3-2-4-19(11-17)32(28,29)25-20-10-9-18(31-21(20)14-26)12-22(27)24-13-15-5-7-16(23)8-6-15/h2-11,18,20-21,25-26H,12-14H2,1H3,(H,24,27)/t18-,20+,21+/m0/s1	464.509	C22H25FN2O6S		chebi:35358		lincs	LSM-31728;	;formula	C22H25FN2O6S
chebi:131446				2-aminobenzoylacetate		InChI=1S/C9H9NO3/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4H,5,10H2,(H,12,13)/p-1	POAXUNDIOGWQOC-UHFFFAOYSA-M	C9H8NO3	3-(2-aminophenyl)-3-oxopropanoate	178.165	C=1(C(=CC=CC1)N)C(CC([O-])=O)=O	2-aminobenzoylacetate		chebi:35973		pmid	25960261;	;formula	C9H8NO3;	;metacyc	CPD-19114
chebi:17063		chebi:4849	chebi:23959		L-erythrulose 1-phosphate		C4H9O7P	(3S)-3,4-dihydroxy-2-oxobutyl dihydrogen phosphate	(S)-3,4-dihydroxy-1-(phosphonooxy)-2-butanone	TZCZUVPSFJZERP-VKHMYHEASA-N	OC[C@H](O)C(=O)COP(O)(O)=O	L-erythrulose 1-(dihydrogen phosphate)	Erythrulose 1-phosphate	InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/t3-/m0/s1	200.08380		chebi:14216		cas	16409-92-0;	;beilstein	1711143;	;kegg	C03394;	;formula	C4H9O7P
chebi:124190				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		InChI=1S/C28H36N4O6S/c1-18-14-32(19(2)17-33)28(35)23-13-21(10-11-25(23)38-26(18)16-31(4)39(5,36)37)29-27(34)12-20-15-30(3)24-9-7-6-8-22(20)24/h6-11,13,15,18-19,26,33H,12,14,16-17H2,1-5H3,(H,29,34)/t18-,19-,26+/m0/s1	556.676	VGRSZYTVZUQTAY-LZJCXSABSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	C28H36N4O6S				lincs	LSM-35632;	;formula	C28H36N4O6S
chebi:100316				LSM-11691		SNXQORXMPHKSCQ-GNBJCERTSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@H](C)CO	C29H36N4O5	InChI=1S/C29H36N4O5/c1-18-14-33(19(2)16-34)28(35)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-37-26(18)15-32(5)29(36)30-27-20(3)31-38-21(27)4/h6-13,18-19,26,34H,14-17H2,1-5H3,(H,30,36)/t18-,19+,26+/m0/s1	520.621				lincs	LSM-11691;	;formula	C29H36N4O5
chebi:556075		chebi:68728	chebi:47652	chebi:47650		radicicol		InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1	C[C@@H]1C[C@H]2O[C@@H]2\\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1	364.77700	(1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-methyl-1a,14,15,15a-tetrahydro-6H-oxireno[e][2]benzoxacyclotetradecine-6,12(7H)-dione	WYZWZEOGROVVHK-GTMNPGAYSA-N	Monorden	RADICICOL	C18H17ClO6		chebi:32955	chebi:25105	chebi:3992	chebi:51689		wikipedia	Radicicol;	;pdbechem	RDC;	;formula	364.77700	C18H17ClO6;	;cas	12772-57-5;	;drugbank	DB03758;	;pmid	20093793	20961859	16920739	16232632	18667483	21800052;	;reaxys	15865423
chebi:103543				N-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C32H47N5O6	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3	TYGOPRMPKRHVEQ-UITIVDIESA-N	597.747	InChI=1S/C32H47N5O6/c1-21(2)34-32(41)35-26-10-11-28-27(17-26)31(40)37(23(4)20-38)18-22(3)29(42-16-8-7-9-24(5)43-28)19-36(6)30(39)25-12-14-33-15-13-25/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H2,34,35,41)/t22-,23-,24-,29-/m0/s1		chebi:24995		lincs	LSM-14887;	;formula	C32H47N5O6
chebi:27423		chebi:4175	chebi:21011		D-glucosylsphinganine		C24H49NO7	InChI=1S/C24H49NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h18-24,26-30H,2-17,25H2,1H3/t18?,19?,20-,21-,22+,23-,24-/m1/s1	D-glucosyldihydrosphingosine	463.649	D-Glucosyldihydrosphingosine	CCCCCCCCCCCCCCCC(O)C(N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	FIFSBOWKHSUGDL-QXOUKQTJSA-N				kegg	C03858;	;formula	C24H49NO7
chebi:119188				LSM-30637		InChI=1S/C29H37N3O5/c1-6-36-29(35)30(4)16-25-19(2)15-32(20(3)17-33)28(34)27-26(22-12-8-7-11-21(22)18-37-25)23-13-9-10-14-24(23)31(27)5/h7-14,19-20,25,33H,6,15-18H2,1-5H3/t19-,20-,25-/m0/s1	C29H37N3O5	CCOC(=O)N(C)C[C@H]1[C@H](CN(C(=O)C2=C(C3=CC=CC=C3CO1)C4=CC=CC=C4N2C)[C@@H](C)CO)C	KJOWQTUXPGZSAG-RLSLOFABSA-N	507.622		chebi:46867		lincs	LSM-30637;	;formula	C29H37N3O5
chebi:41254				2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid		CMPF	CCCc1oc(CCC(O)=O)c(C(O)=O)c1C	C12H16O5	3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid	240.25240	WMCQWXZMVIETAO-UHFFFAOYSA-N	2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid	InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)		chebi:35692	chebi:36055		pdbechem	C1F;	;hmdb	HMDB61112;	;formula	C12H16O5;	;cas	86879-39-2;	;reaxys	8151669;	;pmid	8787801
chebi:115057				5-methoxy-N-(1-methoxypropan-2-yl)-1H-indole-2-carboxamide		InChI=1S/C14H18N2O3/c1-9(8-18-2)15-14(17)13-7-10-6-11(19-3)4-5-12(10)16-13/h4-7,9,16H,8H2,1-3H3,(H,15,17)	LPLUMFPBJGLPKS-UHFFFAOYSA-N	C14H18N2O3	CC(COC)NC(=O)C1=CC2=C(N1)C=CC(=C2)OC	262.305		chebi:46921		lincs	LSM-26519;	;formula	C14H18N2O3
chebi:70410				stemofuran K		3-(1-benzofuran-2-yl)-5-methoxy-2,4,6-trimethylphenol	282.33370	C18H18O3	GNIVXBUUCHPMOA-UHFFFAOYSA-N	InChI=1S/C18H18O3/c1-10-16(11(2)18(20-4)12(3)17(10)19)15-9-13-7-5-6-8-14(13)21-15/h5-9,19H,1-4H3	COc1c(C)c(O)c(C)c(c1C)-c1cc2ccccc2o1				pmid	21049906;	;formula	C18H18O3
chebi:94794				3,6-dihydroxycyclohexane-1,2,4,5-tetrone		172.093	C6H4O6	C1(C(=O)C(=O)C(C(=O)C1=O)O)O	GQPHQLHUIDOQTA-UHFFFAOYSA-N	InChI=1S/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1,6-7,12H		chebi:67265		lincs	LSM-5953;	;formula	C6H4O6
chebi:50615				(R)-gamma-amino-gamma-cyanobutanoic acid		DXWQLTOXWVWMOH-SCSAIBSYSA-N	C5H8N2O2	128.12930	InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m1/s1	N[C@H](CCC(O)=O)C#N	(4R)-4-amino-4-cyanobutanoic acid		chebi:28474		formula	C5H8N2O2
chebi:94415				LSM-5108		InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17-18H,4,9-11,22H2,1-3H3	CCOC(=O)C1C(C(=C(N=C1COCCN)C)C(=O)OC)C2=CC=CC=C2Cl	408.877	C20H25ClN2O5	APRTUXPAFSNIOL-UHFFFAOYSA-N				lincs	LSM-5108;	;formula	C20H25ClN2O5
chebi:129703				N-[[(3S,9R,10S)-16-benzamido-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	C35H44N4O6	LFSFSXVVLAKPPY-FBIDWWCOSA-N	InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26-,32-/m0/s1	616.748		chebi:24995		lincs	LSM-41254;	;formula	C35H44N4O6
chebi:119495				3-(3-fluorophenyl)-1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		C27H33FN4O4	496.575	QSIOMQGNLKPVMQ-JXQFQVJHSA-N	InChI=1S/C27H33FN4O4/c1-5-6-7-9-20-12-23-25(29-14-20)36-24(18(2)15-32(26(23)34)19(3)17-33)16-31(4)27(35)30-22-11-8-10-21(28)13-22/h8,10-14,18-19,24,33H,5-6,15-17H2,1-4H3,(H,30,35)/t18-,19-,24-/m0/s1	CCCC#CC1=CC2=C(N=C1)O[C@H]([C@H](CN(C2=O)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC(=CC=C3)F				lincs	LSM-30942;	;formula	C27H33FN4O4
chebi:104908				N-(1,1-dioxo-3-thiolanyl)-N-[(4-ethoxyphenyl)methyl]-2-oxo-1-benzopyran-3-carboxamide		CCOC1=CC=C(C=C1)CN(C2CCS(=O)(=O)C2)C(=O)C3=CC4=CC=CC=C4OC3=O	InChI=1S/C23H23NO6S/c1-2-29-19-9-7-16(8-10-19)14-24(18-11-12-31(27,28)15-18)22(25)20-13-17-5-3-4-6-21(17)30-23(20)26/h3-10,13,18H,2,11-12,14-15H2,1H3	C23H23NO6S	PMBZLDDWVQMWSC-UHFFFAOYSA-N	441.499				lincs	LSM-16271;	;formula	C23H23NO6S
chebi:93472				N,N,2-trimethyl-5-nitrobenzenesulfonamide		244.269	InChI=1S/C9H12N2O4S/c1-7-4-5-8(11(12)13)6-9(7)16(14,15)10(2)3/h4-6H,1-3H3	CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N(C)C	C9H12N2O4S	IFIUFCJFLGCQPH-UHFFFAOYSA-N		chebi:35358		lincs	LSM-3887;	;formula	C9H12N2O4S
chebi:69971				12S,13S-dihydroxylabda-8(17),14-dien-19-oic acid		C20H32O4	336.46570	GGPPLWSUIOWFBI-ZYLYKIMZSA-N	[H][C@@]12CCC(=C)[C@H](C[C@H](O)[C@@](C)(O)C=C)[C@@]1(C)CCC[C@]2(C)C(O)=O	InChI=1S/C20H32O4/c1-6-20(5,24)16(21)12-14-13(2)8-9-15-18(14,3)10-7-11-19(15,4)17(22)23/h6,14-16,21,24H,1-2,7-12H2,3-5H3,(H,22,23)/t14-,15+,16-,18+,19-,20-/m0/s1				pmid	21226514;	;formula	C20H32O4
chebi:34176				17-Methyl-6Z-octadecenoic acid		17-Methyl-6Z-octadecenoate	InChI=1S/C19H36O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h7,9,18H,3-6,8,10-17H2,1-2H3,(H,20,21)/b9-7-	QWCJNFBLSZGETP-CLFYSBASSA-N	CC(C)CCCCCCCCC\\C=C/CCCCC(O)=O	296.489	17-Methyl-6Z-octadecenoic acid	C19H36O2		chebi:15904		kegg	C13787;	;formula	C19H36O2
chebi:109662				2-amino-6-(2-furanylmethyl)-7-methyl-5-oxo-4-(3-pyridinyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile		C20H16N4O3	NLVQIZSMRAUGAR-UHFFFAOYSA-N	CC1=CC2=C(C(C(=C(O2)N)C#N)C3=CN=CC=C3)C(=O)N1CC4=CC=CO4	360.367	InChI=1S/C20H16N4O3/c1-12-8-16-18(20(25)24(12)11-14-5-3-7-26-14)17(13-4-2-6-23-10-13)15(9-21)19(22)27-16/h2-8,10,17H,11,22H2,1H3				lincs	LSM-21090;	;formula	C20H16N4O3
chebi:49031				L-methionine (S)-S-oxide		165.21178	QEFRNWWLZKMPFJ-MFXDVPHUSA-N	InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1	C[S@](=O)CC[C@H](N)C(O)=O	C5H11NO3S	(2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid	L-Methionine (S)-S-oxide		chebi:17016		beilstein	4129940;	;pdbechem	MHO;	;kegg	C15999;	;formula	C5H11NO3S
chebi:92508				N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chlorobenzamide		WECKJONDRAUFDD-ZDUSSCGKSA-N	264.751	C1CN2CCC1[C@H](C2)NC(=O)C3=CC=C(C=C3)Cl	InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1	C14H17ClN2O				lincs	LSM-2634;	;formula	C14H17ClN2O
chebi:42680		chebi:35965	chebi:42672		(2-cis,6-cis)-farnesol		CC(C)=CCC\\C(C)=C/CC\\C(C)=C/CO	(Z,Z)-farnesol	cis,cis-farnesol	(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol	222.36630	C15H26O	CRDAMVZIKSXKFV-FBXUGWQNSA-N	InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11-	FARNESOL	(2-cis,6-cis)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol		chebi:28600		cas	16106-95-9;	;beilstein	1723036;	;pdbechem	FOH;	;formula	C15H26O	222.36630
chebi:67152				(2Z)-2-hydroxypenta-2,4-dienoate		(2Z)-2-hydroxypenta-2,4-dienoate	InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3-	113.09140	VHTQQDXPNUTMNB-ARJAWSKDSA-M	O\\C(=C/C=C)C([O-])=O	C5H5O3	trans-2-hydroxypenta-2,4-dienoate		chebi:37319		formula	C5H5O3
chebi:52115				DND-22 dye		N(1),N(1)'-(anthracene-9,10-diyldimethanediyl)bis(N(2),N(2)-dimethylethane-1,2-diamine) tetrahydrochloride	Cl.Cl.Cl.Cl.CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12	C24H38Cl4N4	InChI=1S/C24H34N4.4ClH/c1-27(2)15-13-25-17-23-19-9-5-7-11-21(19)24(18-26-14-16-28(3)4)22-12-8-6-10-20(22)23;;;;/h5-12,25-26H,13-18H2,1-4H3;4*1H	XREPHSYKOHUZPZ-UHFFFAOYSA-N	524.39700	LysoTracker Blue DND-22				formula	C24H38Cl4N4
chebi:70400				oxaline		447.48640	C24H25N5O4	SOHAVULMGIITDH-SSDCDQDPSA-N	(3E,7aS,12aR)-3-(1H-imidazol-4-ylmethylidene)-6,12-dimethoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione	InChI=1S/C24H25N5O4/c1-6-22(2,3)23-12-19(32-4)21(31)28-18(11-15-13-25-14-26-15)20(30)27-24(23,28)29(33-5)17-10-8-7-9-16(17)23/h6-14H,1H2,2-5H3,(H,25,26)(H,27,30)/b18-11+/t23-,24-/m1/s1	CON1c2ccccc2[C@]2(C=C(OC)C(=O)N3\\C(=C\\c4c[nH]cn4)C(=O)N[C@]123)C(C)(C)C=C		chebi:24995	chebi:47985		cas	55623-37-5;	;wikipedia	Oxaline;	;reaxys	5672077;	;formula	C24H25N5O4;	;pmid	15727480	22719429	21053938	15276324	12568352
chebi:117706				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27-,33+/m0/s1	C35H46N4O5	602.765	LFCBJIZGBQWHQM-CLFOAKAGSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-29155;	;formula	C35H46N4O5
chebi:78172				monoacylglycerol 3-phosphate(2-)		monoacylglycero-3-phosphate	C3H5O6PR2	[O-]P([O-])(=O)OCC(CO[*])O[*]		chebi:78185		formula	C3H5O6PR2
chebi:92569				LSM-2713		LMEKQMALGUDUQG-UHFFFAOYSA-O	C[N+]1=CNC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-]	C9H8N7O2S	278.272	InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)/p+1		chebi:35683		lincs	LSM-2713;	;formula	C9H8N7O2S
chebi:91531				LSM-1318		C23H24O8	QDLHCMPXEPAAMD-ZGSWIPFCSA-N	InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12?,13-,15-,22+,23+/m1/s1	CC(=O)O[C@@H]1C[C@]2(C(CCC2=O)C3=C1[C@]4([C@H](OC(=O)C5=COC(=C54)C3=O)COC)C)C	428.433				lincs	LSM-1318;	;formula	C23H24O8
chebi:63202				dTDP-D-ravidosamine		575.39800	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@H]1O)N(C)C	InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/t9-,10+,11-,12-,13+,14+,15-,17-/m1/s1	C18H31N3O14P2	IJJNPDQFXCRKOA-ZESIZBGXSA-N	thymidine 5'-{3-[3,6-dideoxy-3-(dimethylamino)-alpha-D-galactopyranosyl] dihydrogen diphosphate}				reaxys	21313954;	;formula	C18H31N3O14P2;	;pmid	21264378
chebi:90029				PS(16:0/20:4(5Z,8Z,11Z,14Z))		PS(16:0/20:4w6)	PSer(16:0/20:4n6)	InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,38-39H,3-10,12,14-16,19,21,23-25,27,29-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11-,18-17-,22-20-,28-26-/t38-,39+/m1/s1	PS(16:0/20:4n6)	DKLQKRSJZISZKW-KNFJROLASA-N	PS(16:0/20:4)	C42H74NO10P	PSer(16:0/20:4w6)	Phosphatidylserine(16:0/20:4n6)	(2S)-2-amino-3-({[(2R)-3-(hexadecanoyloxy)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid	PSer(16:0/20:4)	[H][C@](COP(OC[C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(=O)O)(C(O)=O)N	Phosphatidylserine(16:0/20:4)	PS(36:4)	Phosphatidylserine(36:4)	PSer(36:4)	Phosphatidylserine(16:0/20:4w6)	784.013	1-Palmitoyl-2-arachidonoyl-sn-glycero-3-phosphoserine		chebi:18303		hmdb	HMDB12361;	;pmid	20671299;	;formula	C42H74NO10P
chebi:98256				(2R,3R,3aS,9bS)-1-(cyclopentylmethyl)-3-(hydroxymethyl)-6-oxo-7-pyrimidin-5-yl-N-(1,3-thiazol-2-yl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C1CCC(C1)CN2[C@H]3[C@H](CN4C3=CC=C(C4=O)C5=CN=CN=C5)[C@H]([C@@H]2C(=O)NC6=NC=CS6)CO	HGHULLBDNZJMJU-KRXUUXHPSA-N	492.595	InChI=1S/C25H28N6O3S/c32-13-19-18-12-30-20(6-5-17(24(30)34)16-9-26-14-27-10-16)21(18)31(11-15-3-1-2-4-15)22(19)23(33)29-25-28-7-8-35-25/h5-10,14-15,18-19,21-22,32H,1-4,11-13H2,(H,28,29,33)/t18-,19-,21+,22-/m1/s1	C25H28N6O3S		chebi:22475		lincs	LSM-9635;	;formula	C25H28N6O3S
chebi:127986				N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		InChI=1S/C22H33N3O4/c1-14-11-25(15(2)13-26)21(27)10-17-9-18(23-22(28)16-5-6-16)7-8-19(17)29-20(14)12-24(3)4/h7-9,14-16,20,26H,5-6,10-13H2,1-4H3,(H,23,28)/t14-,15+,20+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C)[C@H](C)CO	403.516	C22H33N3O4	DQZQMUYWPNMKBM-BXTJHSDWSA-N				lincs	LSM-39542;	;formula	C22H33N3O4
chebi:76319				docosanedioic acid		docosanedioic acid	1,22-Docosanedioic acid	370.56650	Phellogenic acid	DGXRZJSPDXZJFG-UHFFFAOYSA-N	C22H42O4	Felogenic acid	1,20-icosanedicarboxylic acid	OC(=O)CCCCCCCCCCCCCCCCCCCCC(O)=O	1,20-Eicosanedicarboxylic acid	InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)		chebi:28383		kegg	C19625;	;formula	C22H42O4;	;lipid_maps_instance	LMFA01170037;	;cas	505-56-6;	;metacyc	CPD-13101;	;reaxys	1801600;	;pmid	19783438	15716582
chebi:98541				2-[(2S,4aR,12aS)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		InChI=1S/C30H32FN5O5/c1-36-25-8-7-21(17-28(37)33-15-12-19-10-13-32-14-11-19)41-27(25)18-40-26-9-6-20(16-22(26)29(36)38)34-30(39)35-24-5-3-2-4-23(24)31/h2-6,9-11,13-14,16,21,25,27H,7-8,12,15,17-18H2,1H3,(H,33,37)(H2,34,35,39)/t21-,25+,27+/m0/s1	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4F)CC(=O)NCCC5=CC=NC=C5	KLEFMXRWIUTPPC-MAFNXUKGSA-N	561.605	C30H32FN5O5				lincs	LSM-9920;	;formula	C30H32FN5O5
chebi:30132				chloridoaluminium(1+)		[AlCl](+)	AlCl	CFMUQTZUSZJTAW-UHFFFAOYSA-M	InChI=1S/Al.ClH/h;1H/q+2;/p-1	AlCl(+)	chloridoaluminium(1+)	[Al+]Cl	Aluminum chloride cation	62.43424				cas	56648-54-5;	;formula	AlCl
chebi:98709				LSM-10088		InChI=1S/C27H35N3O3/c1-18-14-30(19(2)16-31)27(32)26-25(22-12-8-9-13-23(22)29(26)5)21-11-7-6-10-20(21)17-33-24(18)15-28(3)4/h6-13,18-19,24,31H,14-17H2,1-5H3/t18-,19-,24-/m0/s1	449.586	WKBGSUAXJVLQSN-JXQFQVJHSA-N	C27H35N3O3	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C)C4=CC=CC=C4N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-10088;	;formula	C27H35N3O3
chebi:117500				2-[(1R,3R,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		C1CCN(CC1)CCNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5	C27H40N4O5	500.631	InChI=1S/C27H40N4O5/c32-17-24-26-22(15-20(35-24)16-25(33)28-10-13-31-11-4-1-5-12-31)21-14-19(8-9-23(21)36-26)30-27(34)29-18-6-2-3-7-18/h8-9,14,18,20,22,24,26,32H,1-7,10-13,15-17H2,(H,28,33)(H2,29,30,34)/t20-,22+,24-,26-/m1/s1	GOWTXMJXNJEOKH-FWSIMYTDSA-N				lincs	LSM-28949;	;formula	C27H40N4O5
chebi:103712				(2R,3S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C20H30N4O3	374.478	InChI=1S/C20H30N4O3/c1-14-12-24(15(2)13-25)20(26)17-9-16(7-6-8-23(4)5)10-22-19(17)27-18(14)11-21-3/h9-10,14-15,18,21,25H,8,11-13H2,1-5H3/t14-,15+,18-/m0/s1	QMNNXCXXHUAUDR-DAYGRLMNSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CNC)[C@H](C)CO		chebi:35618		lincs	LSM-15056;	;formula	C20H30N4O3
chebi:69581		chebi:7890		Paeonol		4-O-Methylresacetophenone	COc1ccc(C(C)=O)c(O)c1	UILPJVPSNHJFIK-UHFFFAOYSA-N	C9H10O3	Paeonol	1-(2-Hydroxy-4-methoxyphenyl)ethanone	InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3	166.17390		chebi:51683		lincs	LSM-24937;	;kegg	C10712;	;formula	C9H10O3;	;cas	552-41-0;	;pmid	21954959;	;knapsack	C00002704
chebi:8882				Robustaol A		COc1c(C)c(O)c(Cc2c(O)c(C=O)c(O)c(C(=O)CC(C)C)c2O)c(O)c1C(=O)C(C)C	VQIUVVRPDIFIPV-UHFFFAOYSA-N	C25H30O9	InChI=1S/C25H30O9/c1-10(2)7-16(27)17-22(31)14(21(30)15(9-26)24(17)33)8-13-20(29)12(5)25(34-6)18(23(13)32)19(28)11(3)4/h9-11,29-33H,7-8H2,1-6H3	Robustaol A	474.501				cas	78411-76-4;	;kegg	C09968;	;knapsack	C00003016;	;formula	C25H30O9
chebi:15717		chebi:1950	chebi:20486	chebi:12052		4beta-(hydroxymethyl)-4alpha-methyl-5alpha-cholest-7-en-3beta-ol		4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol	430.70610	4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol	4beta-(hydroxymethyl)-4alpha-methyl-5alpha-cholest-7-en-3beta-ol	C29H50O2	4alpha-methyl-4beta-hydroxymethyl-5alpha-cholest-7-en-3beta-ol	4beta-(hydroxymethyl)-4-methyl-5alpha-cholest-7-en-3beta-ol	[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@@](C)(CO)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	DWEXIFLNCXYYAA-QQHSWTODSA-N	InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29-/m1/s1		chebi:36836		kegg	C04814;	;formula	430.70610	C29H50O2
chebi:719				11-O-Demethyl-7-methoxypradimicinone II		InChI=1S/C28H23NO12/c1-7-4-10-15(22(34)13(7)27(38)29-8(2)28(39)40)16-18(25(37)21(10)33)26(41-3)19-17(24(16)36)20(32)11-5-9(30)6-12(31)14(11)23(19)35/h4-6,8,21,25,30-31,33-34,36-37H,1-3H3,(H,29,38)(H,39,40)/t8?,21-,25-/m0/s1	11-O-Demethyl-7-methoxypradimicinone II	LUUJABHWSNILKN-ZMZKXLKISA-N	565.483	COc1c2[C@H](O)[C@@H](O)c3cc(C)c(C(=O)NC(C)C(O)=O)c(O)c3-c2c(O)c2C(=O)c3cc(O)cc(O)c3C(=O)c12	C28H23NO12		chebi:25830		kegg	C06779;	;formula	C28H23NO12
chebi:94318				1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester		InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3	COC(=O)C1=COC(C2C1CC=C2CO)O	AZKVWQKMDGGDSV-UHFFFAOYSA-N	C11H14O5	226.226				lincs	LSM-4955;	;formula	C11H14O5
chebi:71192				N-(cyanomethyl)glycinate		QGLKBDIZFCYGIX-UHFFFAOYSA-M	InChI=1S/C4H6N2O2/c5-1-2-6-3-4(7)8/h6H,2-3H2,(H,7,8)/p-1	113.09470	2-[(cyanomethyl)amino]acetate(1-)	N-(cyanomethyl)glycine	[(cyanomethyl)amino]acetate	C4H5N2O2	[O-]C(=O)CNCC#N	N-cyanomethylglycinate		chebi:33558		formula	C4H5N2O2
chebi:97291				2-[(2S,3R,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide		InChI=1S/C20H29N3O4/c1-2-11-22-20(26)23-17-9-8-16(27-18(17)14-24)13-19(25)21-12-10-15-6-4-3-5-7-15/h3-9,16-18,24H,2,10-14H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17-,18-/m1/s1	375.463	C20H29N3O4	CCCNC(=O)N[C@@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NCCC2=CC=CC=C2	UYZCTKNUILRIOW-KZNAEPCWSA-N				lincs	LSM-8670;	;formula	C20H29N3O4
chebi:52146				clemizole(1+)		Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc23)cc1	326.84300	InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2/p+1	1-{[1-(4-chlorobenzyl)-1H-benzimidazol-2-yl]methyl}pyrrolidinium	CJXAEXPPLWQRFR-UHFFFAOYSA-O	C19H21ClN3		chebi:52145		formula	C19H21ClN3
chebi:133746				N-acetyltryptophanate		InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1	acetyltryptophanate	DZTHIGRZJZPRDV-UHFFFAOYSA-M	245.254	C(C([O-])=O)(NC(C)=O)CC=1C2=CC=CC=C2NC1	acetyltryptophan(1-)	C13H13N2O3	N-acetyltryptophan(1-)	2-acetamido-3-(1H-indol-3-yl)propanoate		chebi:35757		reaxys	5294451;	;formula	C13H13N2O3
chebi:65783				2alpha,19alpha-dihydroxy-3-oxo-12-ursen-28-oic acid		(2alpha)-2,19-dihydroxy-3-oxours-12-en-28-oic acid	[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)C(=O)C2(C)C	InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-22,31,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,26+,27-,28-,29-,30+/m1/s1	LJORXTIGOHMBOS-OTRVPSFMSA-N	C30H46O5	486.68320		chebi:35871		chemspider	552868;	;pmid	8759159;	;formula	C30H46O5;	;reaxys	8885609
chebi:59815				2,3,5,6-tetrachlorophenolate		2,3,5,6-tetrachlorophenolate	2,3,5,6-tetrachlorophenolate anion	InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H/p-1	[O-]c1c(Cl)c(Cl)cc(Cl)c1Cl	C6HCl4O	KEWNKZNZRIAIAK-UHFFFAOYSA-M	2,3,5,6-tetrachlorophenol	230.88400				beilstein	3956199;	;formula	C6HCl4O
chebi:87530				(4E)-2,3-dimethylhexa-1,4-diene		C\\C=C\\C(C)C(C)=C	110.19680	(4E)-2,3-dimethylhexa-1,4-diene	QGDVKFLWAVKNAA-AATRIKPKSA-N	InChI=1S/C8H14/c1-5-6-8(4)7(2)3/h5-6,8H,2H2,1,3-4H3/b6-5+	C8H14				cas	18669-52-8;	;reaxys	2203085;	;formula	C8H14
chebi:231935				glycerol 1-phosphate(2-)		AWUCVROLDVIAJX-UHFFFAOYSA-L	2,3-dihydroxypropyl phosphate	InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2	glycerol 1-phosphate dianion	170.05780	glycerol 1-phosphate	C3H7O6P	OCC(O)COP([O-])([O-])=O				beilstein	1873731;	;gmelin	602374;	;formula	C3H7O6P;	;reaxys	1873731
chebi:68995				Stenusine		DYZADDXQHPDPNW-PXYINDEMSA-N	183.33360	CC[C@H](C)CC1CCCN(CC)C1	C12H25N	InChI=1S/C12H25N/c1-4-11(3)9-12-7-6-8-13(5-2)10-12/h11-12H,4-10H2,1-3H3/t11-,12?/m0/s1				chemidplus	0054985885;	;pmid	21936550;	;formula	C12H25N
chebi:90233				prostaglandin F2alpha 1-glyceryl ester		NWKPOVHSHWJQNI-OMVDPNNKSA-N	prostaglandin F2alpha 1-glyceryl ester	C23H40O7	2,3-dihydroxypropyl (5Z,9alpha,11alpha,13E,15S)-9,11,15-trihydroxyprosta-5,13-dien-1-oate	[C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\\CCCC(=O)OCC(CO)O	InChI=1S/C23H40O7/c1-2-3-6-9-17(25)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-16-18(26)15-24/h4,7,12-13,17-22,24-28H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,18?,19+,20+,21-,22+/m0/s1	428.560		chebi:35759	chebi:35681	chebi:36066		pmid	21049984;	;formula	C23H40O7;	;reaxys	10129490
chebi:100473				N-[(2R,4aR,12aR)-5-methyl-2-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-thiazolecarboxamide		CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=CSC=N5)C(=O)N3C	513.611	MBWHXZFHLNKYMT-ZNLUXHQJSA-N	C25H31N5O5S	InChI=1S/C25H31N5O5S/c1-28-7-9-30(10-8-28)23(31)12-17-4-5-20-22(35-17)13-34-21-6-3-16(11-18(21)25(33)29(20)2)27-24(32)19-14-36-15-26-19/h3,6,11,14-15,17,20,22H,4-5,7-10,12-13H2,1-2H3,(H,27,32)/t17-,20-,22+/m1/s1				lincs	LSM-11847;	;formula	C25H31N5O5S
chebi:77460				L-aminoacyl-L-amino acid zwitterion		a L-aminoacyl-L-amino acid	C4H6N2O3R2	[NH3+][C@@H]([*])C(=O)N[C@@H]([*])C([O-])=O				formula	C4H6N2O3R2
chebi:16809		chebi:12969	chebi:4171	chebi:21003		D-glucose 6-sulfate		[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(O)(=O)=O	C6H12O9S	InChI=1S/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/t3-,4+,5+,6+/m0/s1	D-Glucose 6-sulfate	260.21900	BCUVLMCXSDWQQC-SLPGGIOYSA-N	6-O-sulfo-D-glucose	D-glucose 6-(hydrogen sulfate)		chebi:24589		kegg	C02827;	;formula	C6H12O9S
chebi:87683				isobutyl butyrate		2-methylpropyl butyrate	InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3	2-methyl-1-propyl butyrate	butanoic acid, isobutyl ester	RGFNRWTWDWVHDD-UHFFFAOYSA-N	butanoic acid, 2-methylpropyl ester	butanoic acid, methyl propyl ester	isobutyl n-butyrate	2-methylpropyl butanoate	C(C(=O)OCC(C)C)CC	144.212	isobutyl butanoate	C8H16O2	isobutyl butyrate	Butyric acid, isobutyl ester		chebi:50477		cas	539-90-2;	;hmdb	HMDB34161;	;pmid	23454028	27439360;	;formula	C8H16O2;	;reaxys	1747322
chebi:79547				19-Chloro-17beta-hydroxyandrost-4-en-3-one		InChI=1S/C19H27ClO2/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,22H,2-9,11H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1	C19H27ClO2	322.86900	FHHUNXIPEAHYQC-KOUJMVCDSA-N	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CCl)[C@@H]1CC[C@@H]2O				kegg	C15024;	;formula	C19H27ClO2
chebi:31980				octafluoropropane		188.01933	FC(F)(F)C(F)(F)C(F)(F)F	Freon 218	QYSGYZVSCZSLHT-UHFFFAOYSA-N	octafluoropropane	FC 218	Oktafluorpropan	1,1,1,2,2,3,3,3-octafluoropropane	Definity	Octafluorpropan	InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11	C3F8	Perflutren	perfluoropropane				beilstein	1704032;	;cas	76-19-7;	;kegg	D01738;	;gmelin	83079;	;formula	C3F8
chebi:57529				17alpha-estradiol 3-glucosiduronate		InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1	MUOHJTRCBBDUOW-FNUZHIFDSA-M	447.49810	C24H31O8	17alpha-hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronate	[H][C@]12CC[C@]3(C)[C@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)ccc21		chebi:63551	chebi:35757		formula	C24H31O8
chebi:53089				4-bromo-1-hydroxyanthraquinone-2-carboxylic acid		GRIYMOFQRPRQDQ-UHFFFAOYSA-N	4-bromo-1-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid	347.11700	C15H7BrO5	4-bromanyl-1-oxidanyl-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid	OC(=O)c1cc(Br)c2C(=O)c3ccccc3C(=O)c2c1O	Az-B	InChI=1S/C15H7BrO5/c16-9-5-8(15(20)21)14(19)11-10(9)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,19H,(H,20,21)		chebi:25384	chebi:37483		pmid	14500876;	;formula	C15H7BrO5
chebi:117483				2-[(1S,3S,4aR,9aS)-6-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		427.405	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)O	InChI=1S/C22H21NO8/c24-9-19-21-15(7-13(30-19)8-20(25)26)14-6-12(2-4-16(14)31-21)23-22(27)11-1-3-17-18(5-11)29-10-28-17/h1-6,13,15,19,21,24H,7-10H2,(H,23,27)(H,25,26)/t13-,15+,19-,21-/m0/s1	FNDPGVQZUOXHHT-FPDBKICDSA-N	C22H21NO8				lincs	LSM-28932;	;formula	C22H21NO8
chebi:100974				LSM-12347		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@H](C)CO	594.724	InChI=1S/C31H38N4O6S/c1-19-15-35(20(2)17-36)31(37)29-28(25-13-9-10-14-26(25)34(29)6)24-12-8-7-11-23(24)18-40-27(19)16-33(5)42(38,39)30-21(3)32-41-22(30)4/h7-14,19-20,27,36H,15-18H2,1-6H3/t19-,20-,27+/m1/s1	HAVPCKYPPPKWEI-DVHCVUMVSA-N	C31H38N4O6S		chebi:46867		lincs	LSM-12347;	;formula	C31H38N4O6S
chebi:51579				biphenylacetylene		1,2-Diphenylacetylene	InChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H	diphenylacetylene	c1ccc(cc1)C#Cc1ccccc1	Tolane	1,1'-ethyne-1,2-diyldibenzene	Tolan	C14H10	Diphenylethyne	178.22920	JRXXLCKWQFKACW-UHFFFAOYSA-N		chebi:22339	chebi:51929		wikipedia	Diphenylacetylene;	;beilstein	606478;	;formula	C14H10;	;cas	501-65-5;	;pmid	24150873	23046054;	;reaxys	606478
chebi:67939				erythrodiol		InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1	CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1	3beta-erythrodiol	3beta,28-dihydroxy-ole-12-ene	erythrodiol	C30H50O2	olean-12-ene-3beta,28-diol	PSZDOEIIIJFCFE-OSQDELBUSA-N	442.71680	(3beta)-olean-12-ene-3,28-diol	oleanolic alcohol		chebi:15734	chebi:35681		cas	545-48-2;	;hmdb	HMDB02360;	;formula	C30H50O2;	;agr	IND43745334	IND21806547;	;metacyc	CPD-14499;	;pmid	18384095	15522132	21443171	23587059;	;knapsack	C00019065;	;reaxys	2340203
chebi:58824				sulfonatoacetate		C2H2O5S	sulfoacetate	138.09900	[O-]C(=O)CS([O-])(=O)=O	2-sulfonatoacetate	AGGIJOLULBJGTQ-UHFFFAOYSA-L	InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)/p-2	sulfonatoacetate		chebi:33554	chebi:35757		beilstein	3905009;	;gmelin	326302;	;formula	C2H2O5S
chebi:2607				Aloe emodin		270.23690	C15H10O5	3-(Hydroxymethyl)chrysazin	Aloeemodin	1,8-Dihydroxy-3-hydroxymethylanthraquinone	OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1	1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione	InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2	Aloe-emodin	YDQWDHRMZQUTBA-UHFFFAOYSA-N	Rhabarberone		chebi:37484	chebi:33857		wikipedia	Aloe_emodin;	;kegg	C10294;	;hmdb	HMDB30829;	;formula	C15H10O5;	;lipid_maps_instance	LMPK13040002;	;cas	481-72-1;	;patent	US4670265;	;pmid	22931417	24685589	24707862;	;knapsack	C00002789;	;reaxys	2059062
chebi:99700				[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-morpholinyl)methanone		563.710	InChI=1S/C31H37N3O5S/c1-31(2,3)40(37)34-20-23-19-25(30(36)33-13-16-39-17-14-33)32-29(28(23)26(34)12-15-35)22-9-7-8-21(18-22)24-10-5-6-11-27(24)38-4/h5-11,18-19,26,35H,12-17,20H2,1-4H3/t26-,40-/m0/s1	C31H37N3O5S	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=CC=C4OC)C(=O)N5CCOCC5	BNSXJPHXNABYAG-YKPJRVAWSA-N				lincs	LSM-11079;	;formula	C31H37N3O5S
chebi:97335				LSM-8714		BTVFIDRKUITRHL-IAAVTCLWSA-N	CS(=O)(=O)N1[C@H]2CN3C(=O)C=CC=C3[C@@H]1[C@@H]([C@H]2CO)C(=O)NCC4=CC=CC=C4	InChI=1S/C20H23N3O5S/c1-29(27,28)23-16-11-22-15(8-5-9-17(22)25)19(23)18(14(16)12-24)20(26)21-10-13-6-3-2-4-7-13/h2-9,14,16,18-19,24H,10-12H2,1H3,(H,21,26)/t14-,16-,18+,19+/m0/s1	417.481	C20H23N3O5S		chebi:46770		lincs	LSM-8714;	;formula	C20H23N3O5S
chebi:74292				(21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-CoA(4-)		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-coenzyme A(4-)	C57H92N7O18P3S	InChI=1S/C57H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h8-9,11-12,14-15,17-18,43-44,46,50-52,56,68-69H,4-7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-4/b9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1	1288.36300	(21Z,24Z,27Z,30Z)-3-ketohexatriacontatetraenoyl-coenzyme A(4-)	3-oxo-all-cis-(omega-6)-hexatriacontatetraenoyl-CoA(4-)	JMBIRQSFRFXQDX-GEMDTXPYSA-J	(21Z,24Z,27Z,30Z)-3-ketohexatriacontatetraenoyl-CoA(4-)	3-oxo-(21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA	3-oxo-(21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA(4-)	3-oxo-C36:4(omega-6)-CoA(4-)	3-keto-(21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(21Z,24Z,27Z,30Z)-3-oxohexatriaconta-21,24,27,30-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}		chebi:84948	chebi:57347		formula	C57H92N7O18P3S
chebi:57422				(2R,3S)-2,3-dimethylmalate(2-)		(2R,3S)-2-hydroxy-2,3-dimethylsuccinate	(2R,3S)-2-hydroxy-2,3-dimethylbutanedioate	InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/p-2/t3-,6-/m1/s1	160.12470	C[C@H](C([O-])=O)[C@@](C)(O)C([O-])=O	(2R,3S)-2,3-dimethylmalate	C6H8O5	WTIIULQJLZEHGZ-AWFVSMACSA-L		chebi:28965		metacyc	CPD-61;	;formula	C6H8O5
chebi:115851				N-[(5S,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		InChI=1S/C25H35N3O5S/c1-17-7-10-21(11-8-17)34(30,31)26-20-9-12-22-23(13-20)33-16-19(3)27(4)14-18(2)24(32-6)15-28(5)25(22)29/h7-13,18-19,24,26H,14-16H2,1-6H3/t18-,19-,24-/m1/s1	GCVUEFRAKHDCHL-KHCICDEESA-N	489.630	C25H35N3O5S	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-27308;	;formula	C25H35N3O5S
chebi:50856				2-furoate ester		furan-2-carboxylate ester	furan-2-carboxylate esters	2-furoate ester		chebi:33308		
chebi:69708				Nocazine A		(3Z,6Z)-5-methoxy-3,6-bis(4-methoxybenzylidene)-1-methyl-1,6-dihydropyrazin-2(3H)-one	COc1ccc(cc1)C=c1nc(OC)c(=Cc2ccc(OC)cc2)n(C)c1=O	378.42110	C22H22N2O4	PIZYGUXDBZYKHO-AXPXABNXSA-N	InChI=1S/C22H22N2O4/c1-24-20(14-16-7-11-18(27-3)12-8-16)21(28-4)23-19(22(24)25)13-15-5-9-17(26-2)10-6-15/h5-14H,1-4H3/b19-13-,20-14-		chebi:35618		pmid	21958359;	;formula	C22H22N2O4
chebi:63723				pemetrexed disodium heptahydrate		QJVSMHJWAOSBMD-MYXYZBIASA-L	597.48130	InChI=1S/C20H21N5O6.2Na.7H2O/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;;;;;;;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;;7*1H2/q;2*+1;;;;;;;/p-2/t13-;;;;;;;;;/m0........./s1	disodium N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamate--water (1/7)	Pemetrexed sodium hydrate	O.O.O.O.O.O.O.[Na+].[Na+].Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c[nH]c2[nH]1	Alimta	C20H33N5Na2O13				drugbank	DB00642;	;kegg	D06503;	;reaxys	15489532;	;formula	C20H33N5Na2O13
chebi:109770				1-(3-ethylphenyl)-3-(1-naphthalenyl)thiourea		306.426	CCC1=CC(=CC=C1)NC(=S)NC2=CC=CC3=CC=CC=C32	InChI=1S/C19H18N2S/c1-2-14-7-5-10-16(13-14)20-19(22)21-18-12-6-9-15-8-3-4-11-17(15)18/h3-13H,2H2,1H3,(H2,20,21,22)	YFEIHYHCJJJMIW-UHFFFAOYSA-N	C19H18N2S				lincs	LSM-21198;	;formula	C19H18N2S
chebi:105869				4-[(3aR,4S,9bS)-8-[(4-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid		UJLSMINJLZJZEX-SGIRGMQISA-N	C26H24N2O5S	InChI=1S/C26H24N2O5S/c1-33-19-11-9-18(10-12-19)28-34(31,32)20-13-14-24-23(15-20)21-3-2-4-22(21)25(27-24)16-5-7-17(8-6-16)26(29)30/h2-3,5-15,21-22,25,27-28H,4H2,1H3,(H,29,30)/t21-,22+,25+/m0/s1	476.546	COC1=CC=C(C=C1)NS(=O)(=O)C2=CC3=C(C=C2)N[C@@H]([C@H]4[C@@H]3C=CC4)C5=CC=C(C=C5)C(=O)O				lincs	LSM-17230;	;formula	C26H24N2O5S
chebi:100155				2-[(3S,6aS,8R,10aS)-1-benzoyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(4-morpholinyl)propyl]acetamide		InChI=1S/C25H37N3O6/c29-20-16-28(25(31)19-5-2-1-3-6-19)22-8-7-21(34-23(22)18-33-17-20)15-24(30)26-9-4-10-27-11-13-32-14-12-27/h1-3,5-6,20-23,29H,4,7-18H2,(H,26,30)/t20-,21+,22-,23+/m0/s1	475.579	C25H37N3O6	C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=CC=C3)O)O[C@H]1CC(=O)NCCCN4CCOCC4	AMMWEOQELITDAS-GSPCLOLRSA-N		chebi:22702		lincs	LSM-11532;	;formula	C25H37N3O6
chebi:85816				(3beta,5alpha,7alpha)-3,7-dihydroxyandrostan-17-one		C19H30O3	3beta,7alpha-dihydroxy-5alpha-androstan-17-one	InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15-,17+,18+,19+/m1/s1	VFPMCLQMAUVEHD-KMQZSKAMSA-N	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](O)C[C@H]1C[C@@H](O)CC[C@]31C	306.43970		chebi:36836	chebi:19168		reaxys	2057329;	;formula	C19H30O3;	;pmid	24491228
chebi:82558				(1aalpha,2beta,3alpha,11calpha)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4-b]oxirene-2,3-diol		SZIWZGXOWBSPTO-ZGXWSNOMSA-N	306.35510	Cc1c2ccccc2c(C)c2c3[C@@H]4O[C@@H]4[C@H](O)[C@@H](O)c3ccc12	InChI=1S/C20H18O3/c1-9-11-5-3-4-6-12(11)10(2)15-13(9)7-8-14-16(15)19-20(23-19)18(22)17(14)21/h3-8,17-22H,1-2H3/t17-,18+,19-,20+/m0/s1	C20H18O3		chebi:25962		cas	86941-58-4;	;kegg	C19559;	;formula	C20H18O3
chebi:106989				1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C31H44N4O7	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)C	BFYBBBSDVFDXJC-VRUYNSFCSA-N	584.705	InChI=1S/C31H44N4O7/c1-20-16-35(21(2)18-36)30(37)25-14-23(32-31(38)33-24-10-12-27-28(15-24)41-19-40-27)9-11-26(25)42-22(3)8-6-7-13-39-29(20)17-34(4)5/h9-12,14-15,20-22,29,36H,6-8,13,16-19H2,1-5H3,(H2,32,33,38)/t20-,21+,22+,29+/m1/s1		chebi:24995		lincs	LSM-18343;	;formula	C31H44N4O7
chebi:48136				xanthosines				chebi:26399		formula	
chebi:60927				ciguatoxin JKLM ring fragment		C21H34O8	[H][C@@]1(O)C[C@]2([H])O[C@]3([H])[C@@H](C)[C@H](C)[C@@]4(C[C@H](O)CO4)O[C@@]3([H])[C@@H](O)[C@H](C)[C@@]2([H])O[C@@]1([H])CC(C)=O	JKLM ring	PTJQHYLZWMYMGL-AWQRKESRSA-N	414.48990	InChI=1S/C21H34O8/c1-9(22)5-15-14(24)6-16-18(27-15)11(3)17(25)20-19(28-16)10(2)12(4)21(29-20)7-13(23)8-26-21/h10-20,23-25H,5-8H2,1-4H3/t10-,11-,12-,13-,14+,15-,16-,17-,18+,19+,20-,21+/m0/s1	1-[(2R,3S,4S,4'S,4aR,5aS,7R,8S,9aR,10S,11S,11aS)-4',7,11-trihydroxy-3,4,10-trimethyldodecahydro-3H,3'H-spiro[dipyrano[3,2-b:2',3'-f]oxepine-2,2'-furan]-8-yl]acetone		chebi:36468		pmid	18348309;	;formula	C21H34O8
chebi:123136				N-[2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]ethyl]cyclobutanecarboxamide		383.483	CARWJPWJJJMDHW-YESZJQIVSA-N	C1CC(C1)C(=O)NCC[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	InChI=1S/C19H33N3O5/c23-13-17-16(21-18(24)12-22-8-10-26-11-9-22)5-4-15(27-17)6-7-20-19(25)14-2-1-3-14/h14-17,23H,1-13H2,(H,20,25)(H,21,24)/t15-,16-,17+/m0/s1	C19H33N3O5		chebi:22475		lincs	LSM-34578;	;formula	C19H33N3O5
chebi:85373				1-allyl-4-hydroxy-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-1,2-dihydroquinoline-3-carboxamide		AC1LL696	SHOKPZVFYSNXOG-UHFFFAOYSA-N	Oc1c(C(=O)Nc2nc(cs2)-c2ccccc2)c(=O)n(CC=C)c2ccccc12	C22H17N3O3S	403.45400	Oprea1_134667	InChI=1S/C22H17N3O3S/c1-2-12-25-17-11-7-6-10-15(17)19(26)18(21(25)28)20(27)24-22-23-16(13-29-22)14-8-4-3-5-9-14/h2-11,13,26H,1,12H2,(H,23,24,27)	4-hydroxy-2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-1-(prop-2-en-1-yl)-1,2-dihydroquinoline-3-carboxamide	Oprea1_412121	AGN-PC-0AAF1C		chebi:29347		reaxys	26434487;	;formula	C22H17N3O3S;	;pmid	21390037
chebi:99920				LSM-11299		C24H32N2O3	InChI=1S/C24H32N2O3/c1-17-13-26(18(2)15-27)24(28)22-12-8-7-11-21(22)20-10-6-5-9-19(20)16-29-23(17)14-25(3)4/h5-12,17-18,23,27H,13-16H2,1-4H3/t17-,18-,23-/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C)[C@H](C)CO	ICBPOKCISFMJKJ-PMAPCBKXSA-N	396.523				lincs	LSM-11299;	;formula	C24H32N2O3
chebi:57707				2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate(2-)		WHMXLRRVANEOOG-RQZHECMVSA-L	C43H71O6P	2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate dianion	InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/p-2/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COCC(COP([O-])([O-])=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl phosphate	714.99400				formula	C43H71O6P
chebi:29006		chebi:12440	chebi:21495	chebi:59449	chebi:58646		N-acetyl-4-O-acetylneuraminate		C13H20NO10	N-acetyl-4-O-acetylneuraminate	InChI=1S/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-1/t7-,8+,9-,10-,11-,13+/m1/s1	[H][C@]1(O[C@@](O)(C[C@H](OC(C)=O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO	350.29864	LVBIMVQYUKOENY-XAGGSGLKSA-M	N,4-O-Diacetylneuraminate	5-acetamido-4-O-acetyl-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonate		chebi:29065		kegg	C04015;	;formula	C13H20NO10
chebi:107700				LSM-19079		375.468	C1CC2=C(C3=NC4=CC=CC=C4N3C(=C2C1)NCCCN5CCOCC5)C#N	OIXXVTLALOIFRP-UHFFFAOYSA-N	InChI=1S/C22H25N5O/c23-15-18-16-5-3-6-17(16)21(24-9-4-10-26-11-13-28-14-12-26)27-20-8-2-1-7-19(20)25-22(18)27/h1-2,7-8,24H,3-6,9-14H2	C22H25N5O				lincs	LSM-19079;	;formula	C22H25N5O
chebi:79029				icas#10		(8R)-8-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}nonanoic acid	C24H33NO7	8R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-nonanoic acid	C[C@H](CCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12	447.52130	InChI=1S/C24H33NO7/c1-15(9-5-3-4-6-12-22(27)28)30-24-20(26)13-21(16(2)31-24)32-23(29)18-14-25-19-11-8-7-10-17(18)19/h7-8,10-11,14-16,20-21,24-26H,3-6,9,12-13H2,1-2H3,(H,27,28)/t15-,16+,20-,21-,24-/m1/s1	VGNCAEIQHDZOLI-JTCUFRKPSA-N		chebi:79024	chebi:25384		smid	icas%2310%0D;	;cas	1355681-30-9;	;pmid	22662967	22253572	22239548;	;formula	C24H33NO7;	;reaxys	22233455
chebi:96831				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid ethyl ester		411.497	LAJDOZVBLFDPKV-ZMSDIMECSA-N	CCOC(=O)N(C)C[C@@H]1[C@H](CN(C(=O)CCCN2C(=CN=N2)CO1)[C@H](C)CO)C	InChI=1S/C19H33N5O5/c1-5-28-19(27)22(4)11-17-14(2)10-23(15(3)12-25)18(26)7-6-8-24-16(13-29-17)9-20-21-24/h9,14-15,17,25H,5-8,10-13H2,1-4H3/t14-,15+,17+/m0/s1	C19H33N5O5		chebi:24995		lincs	LSM-8210;	;formula	C19H33N5O5
chebi:17401		chebi:12829	chebi:12832	chebi:10603	chebi:19200	chebi:11366		myo-inositol hexakisphosphate		acido fitico	D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate	Phytate	1D-myo-Inositol hexakisphosphate	IMQLKJBTEOYOSI-GPIVLXJGSA-N	OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O	Saeure des phytins	myo-Inositol hexakisphosphate	myo-inositol hexakis(dihydrogen phosphate)	1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate	660.03529	Phytic acid	Phytine	InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-	Inosithexaphosphorsaeure	C6H18O24P6	myo-inositol 1,2,3,4,5,6-hexakisphosphate	acide fytique	acidum fyticum		chebi:25445		wikipedia	Phytic_acid;	;cas	83-86-3;	;kegg	C01204;	;formula	C6H18O24P6;	;beilstein	2201952;	;metacyc	HEXAKISPHOSPHATE;	;reaxys	2201952;	;pmid	19331859	11217149	12816787	6095072	15998131	18536177	11545369	15743020	17162330	12949395	12162428	15918884	22023391	21292245	12070948	15325752	16438310	15952339
chebi:73365				Ala-Leu-Leu-His		L-alanyl-L-leucyl-L-leucyl-L-histidine	A-L-L-H	RGDKRCPIFODMHK-HJWJTTGWSA-N	C21H36N6O5	InChI=1S/C21H36N6O5/c1-11(2)6-15(25-18(28)13(5)22)19(29)26-16(7-12(3)4)20(30)27-17(21(31)32)8-14-9-23-10-24-14/h9-13,15-17H,6-8,22H2,1-5H3,(H,23,24)(H,25,28)(H,26,29)(H,27,30)(H,31,32)/t13-,15-,16-,17-/m0/s1	ALLH	L-Ala-L-Leu-L-Leu-L-His	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O	452.54770		chebi:48030		formula	C21H36N6O5
chebi:20109				3-methoxyanthranilate		166.15406	SXOPCLUOUFQBJV-UHFFFAOYSA-M	COc1cccc(C([O-])=O)c1N	C8H8NO3	2-amino-3-methoxybenzoate	InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1		chebi:22494		kegg	C05831;	;formula	C8H8NO3
chebi:124208				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		C27H34N4O4	478.584	InChI=1S/C27H34N4O4/c1-17-14-31(18(2)16-32)27(34)22-12-20(9-10-24(22)35-25(17)13-28-3)29-26(33)11-19-15-30(4)23-8-6-5-7-21(19)23/h5-10,12,15,17-18,25,28,32H,11,13-14,16H2,1-4H3,(H,29,33)/t17-,18-,25-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CNC)[C@H](C)CO	PPWFHLCHCLIHFE-QJMRKGMQSA-N				lincs	LSM-35650;	;formula	C27H34N4O4
chebi:32070				Proxyphylline		C10H14N4O3	Proxyphylline				cas	603-00-9;	;kegg	D01771;	;formula	C10H14N4O3
chebi:68152				(+)-(7''S,8S,8'R,8''R)-4,4''-dihydroxy-3,3',3'',5'-tetramethoxy-4',8''-oxy-8,8'-sesquineolignan-7''-ol		InChI=1S/C31H40O8/c1-18(12-21-8-10-24(32)26(14-21)35-4)19(2)13-22-15-28(37-6)31(29(16-22)38-7)39-20(3)30(34)23-9-11-25(33)27(17-23)36-5/h8-11,14-20,30,32-34H,12-13H2,1-7H3/t18-,19+,20+,30+/m0/s1	C31H40O8	SXBVVAJDHDRCBF-YFKFKODSSA-N	COc1cc(C[C@H](C)[C@H](C)Cc2cc(OC)c(O[C@H](C)[C@@H](O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O	540.64450	4-[(1S,2R)-1-hydroxy-2-{4-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2,6-dimethoxyphenoxy}propyl]-2-methoxyphenol		chebi:51681		pmid	21627109;	;formula	C31H40O8;	;reaxys	21646984
chebi:91635				3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methyl-1-piperidinyl)-1-propanone		CC1CCCN(C1)C(=O)CC(C2=CC3=C(C=C2)OCO3)C4=C(C=C(C=C4OC)OC)O	C24H29NO6	427.491	InChI=1S/C24H29NO6/c1-15-5-4-8-25(13-15)23(27)12-18(16-6-7-20-21(9-16)31-14-30-20)24-19(26)10-17(28-2)11-22(24)29-3/h6-7,9-11,15,18,26H,4-5,8,12-14H2,1-3H3	ISXDTMVXKAPUDE-UHFFFAOYSA-N		chebi:51683		lincs	LSM-1462;	;formula	C24H29NO6
chebi:131851				680C91		6-fluoro-3-[(E)-2-(pyridin-3-yl)vinyl]-1H-indole	C15H11FN2	YBSDQTBCNYWBMX-ONEGZZNKSA-N	238.260	C=1(C=CC2=C(C1)NC=C2/C=C/C=3C=NC=CC3)F	InChI=1S/C15H11FN2/c16-13-5-6-14-12(10-18-15(14)8-13)4-3-11-2-1-7-17-9-11/h1-10,18H/b4-3+				cas	163239-22-3;	;reaxys	7640361;	;formula	C15H11FN2;	;pmid	7617147	7539265	8906241
chebi:37769				azonic acid		NH(O)(OH)2	LUCMUCKPKZWJHC-UHFFFAOYSA-N	azonic acid	InChI=1S/H3NO3/c2-1(3)4/h1-3H	65.02876	H3NO3	[H][N+](O)(O)[O-]	dihydroxyazane oxide				formula	H3NO3
chebi:89406				Norcotinine		5-(pyridin-3-yl)pyrrolidin-2-one	FXFANIORDKRCCA-UHFFFAOYSA-N	(RS)-Norcotinine	5-(3-Pyridinyl)-2-Pyrrolidinone	Demethylcotinine	162.189	C1=CC(=CN=C1)C2CCC(N2)=O	C9H10N2O	InChI=1S/C9H10N2O/c12-9-4-3-8(11-9)7-2-1-5-10-6-7/h1-2,5-6,8H,3-4H2,(H,11,12)				cas	17114-40-8;	;hmdb	HMDB01297;	;pmid	2246349	16705667	2249376	8294547;	;formula	C9H10N2O;	;metacyc	CPD-2749
chebi:34258				2-Aminoanthraquinone		XOGPDSATLSAZEK-UHFFFAOYSA-N	InChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2	C14H9NO2	Nc1ccc2C(=O)c3ccccc3C(=O)c2c1	2-Aminoanthraquinone	223.227		chebi:22580		cas	117-79-3;	;kegg	C14444;	;formula	C14H9NO2
chebi:114179				N-[3-(4-morpholinyl)-5-oxadiazol-3-iumyl]carbamic acid ethyl ester		CCOC(=O)NC1=C[N+](=NO1)N2CCOCC2	InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3/p+1	243.240	XLFWDASMENKTKL-UHFFFAOYSA-O	C9H15N4O4				lincs	LSM-25617;	;formula	C9H15N4O4
chebi:118559				2-[(2S,3S,6R)-3-(ethylsulfonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide		430.519	InChI=1S/C22H26N2O5S/c1-2-30(27,28)24-20-13-12-19(29-21(20)15-25)14-22(26)23-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-13,19-21,24-25H,2,14-15H2,1H3,(H,23,26)/t19-,20-,21+/m0/s1	C22H26N2O5S	WANWEHJGGGHASC-PCCBWWKXSA-N	CCS(=O)(=O)N[C@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3				lincs	LSM-30008;	;formula	C22H26N2O5S
chebi:102141				N-[(2R,4aR,12aS)-2-[2-[(1,3-dimethyl-4-pyrazolyl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		CC1=NN(C=C1NC(=O)C[C@H]2CC[C@@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5CCOCC5)C(=O)N3C)C	525.598	InChI=1S/C27H35N5O6/c1-16-21(14-31(2)30-16)29-25(33)13-19-5-6-22-24(38-19)15-37-23-7-4-18(12-20(23)27(35)32(22)3)28-26(34)17-8-10-36-11-9-17/h4,7,12,14,17,19,22,24H,5-6,8-11,13,15H2,1-3H3,(H,28,34)(H,29,33)/t19-,22-,24-/m1/s1	C27H35N5O6	KFDLRFOLOVMTJG-ZFJSRUIDSA-N				lincs	LSM-13500;	;formula	C27H35N5O6
chebi:87397				aurintricarboxylic acid		5,5'-(3-Carboxy-4-oxocyclohexa-2,5-dienylidenemethylene)di(salicylic acid)	InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)	GIXWDMTZECRIJT-UHFFFAOYSA-N	422.34120	Aluminon free acid	chrome violet CG free acid	OC(=O)C1=CC(C=CC1=O)=C(c1ccc(O)c(c1)C(O)=O)c1ccc(O)c(c1)C(O)=O	C22H14O9	3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid)		chebi:25389	chebi:27093		wikipedia	Aurintricarboxylic_acid;	;cas	4431-00-9;	;reaxys	2228904;	;formula	C22H14O9;	;pmid	26079891	26077682	25170016	26015945	24430547
chebi:59610				4'-hydroxydiclofenac quinone imine		SKLQQURDEJYWEY-UHFFFAOYSA-N	C14H9Cl2NO3	OC(=O)Cc1ccccc1N=C1C(Cl)=CC(=O)C=C1Cl	{2-[(2,6-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl}acetic acid	310.13200	InChI=1S/C14H9Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7H,5H2,(H,19,20)	4'-hydroxy diclofenac benzoquinone		chebi:50193		beilstein	10683401;	;pmid	17123753;	;formula	C14H9Cl2NO3
chebi:2640				amiloride hydrochloride dihydrate		Modamide	302.11900	O.O.Cl.NC(=N)NC(=O)c1nc(Cl)c(N)nc1N	Amilorid hydrochlorid-2-wasser	InChI=1S/C6H8ClN7O.ClH.2H2O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;;;/h(H4,8,9,13)(H4,10,11,14,15);1H;2*1H2	C6H13Cl2N7O3	LTKVFMLMEYCWMK-UHFFFAOYSA-N	C6H8ClN7O.2H2O.HCl	N-amidino-3,5-diamino-6-chloropyrazinecarboxamide hydrochloride dihydrate				wikipedia	Amiloride;	;kegg	D00649;	;formula	C6H8ClN7O.2H2O.HCl	C6H13Cl2N7O3;	;cas	17440-83-4;	;drugbank	DB00594;	;reaxys	13319490
chebi:115530				N-(2-methoxyethyl)-3-phenyl-N-[5-(3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2-propenamide		C19H18N4O2S	366.439	OKXJPDSIZNCWMY-UHFFFAOYSA-N	InChI=1S/C19H18N4O2S/c1-25-13-12-23(17(24)10-9-15-6-3-2-4-7-15)19-22-21-18(26-19)16-8-5-11-20-14-16/h2-11,14H,12-13H2,1H3	COCCN(C1=NN=C(S1)C2=CN=CC=C2)C(=O)C=CC3=CC=CC=C3				lincs	LSM-26987;	;formula	C19H18N4O2S
chebi:42355		chebi:4843	chebi:112506	chebi:42352	chebi:28672	chebi:4841	chebi:23950		erythromycin A		ERYTHROMYCIN A	erythromycinum	Abomacetin	erthromycin	erythromycin	eritromicina	733.92680	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O	3''-O-demethylerythromycin	(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione	Erythromycin	Erythromycin C	InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1	Erythromycin A	C37H67NO13	ULGZDMOVFRHVEP-RWJQBGPGSA-N	(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione	erythromycine	ERYTHROMYCIN		chebi:48923	chebi:3992		beilstein	75000	75279;	;drugbank	DB00199;	;kegg	C01912	D00140;	;pdbechem	ERY;	;formula	C37H67NO13	733.92680;	;lipid_maps_instance	LMPK04000006;	;cas	1675-02-1	114-07-8;	;patent	US2823203;	;reaxys	75279;	;lincs	LSM-3416;	;metacyc	CPD-13804
chebi:103273				LSM-14617		CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3CC4=COC=N4)CN2C1=O)CO)C(=O)NCCCN5CCOCC5	497.588	InChI=1S/C26H35N5O5/c1-2-4-18-5-6-21-24-23(25(33)27-7-3-8-29-9-11-35-12-10-29)20(15-32)22(14-31(21)26(18)34)30(24)13-19-16-36-17-28-19/h2,4-6,16-17,20,22-24,32H,3,7-15H2,1H3,(H,27,33)/t20-,22-,23+,24+/m0/s1	PCOBEWZBZDTQSP-IQFVJIFQSA-N	C26H35N5O5		chebi:46770		lincs	LSM-14617;	;formula	C26H35N5O5
chebi:96068				N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-(1-piperidinyl)propanamide		C28H42N4O4	InChI=1S/C28H42N4O4/c1-5-6-8-11-23-16-24-27(29-17-23)36-25(21(2)18-32(28(24)35)22(3)20-33)19-30(4)26(34)12-15-31-13-9-7-10-14-31/h16-17,21-22,25,33H,5-7,9-10,12-15,18-20H2,1-4H3/t21-,22-,25+/m0/s1	VKSOWNIUNHUMMN-WRALFONMSA-N	CCCC#CC1=CC2=C(N=C1)O[C@@H]([C@H](CN(C2=O)[C@@H](C)CO)C)CN(C)C(=O)CCN3CCCCC3	498.659				lincs	LSM-7447;	;formula	C28H42N4O4
chebi:68418				seco-plakortolide O		C[C@](O)(CCCCCCCC\\C=C\\C=C\\c1ccccc1)C[C@@]1(C)OC(=O)C[C@H]1O	BBUUFCRHKRIKHW-XRXSLGMHSA-N	InChI=1S/C26H38O4/c1-25(29,21-26(2)23(27)20-24(28)30-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h7,9,11-14,16-18,23,27,29H,3-6,8,10,15,19-21H2,1-2H3/b9-7+,16-12+/t23-,25+,26-/m1/s1	414.57750	C26H38O4	(4R,5R)-4-hydroxy-5-[(2S,11E,13E)-2-hydroxy-2-methyl-14-phenyltetradeca-11,13-dien-1-yl]-5-methyldihydrofuran-2(3H)-one		chebi:22950		reaxys	21309203;	;formula	C26H38O4;	;pmid	21261297
chebi:3015				benomyl		Benomyl	Benlate	Methyl 1-(butylcarbamoyl)-2-benzimidazolecarbamate	1-(Butylcarbamoyl)-2-benzimidazolecarbamic acid, methyl ester	290.31770	RIOXQFHNBCKOKP-UHFFFAOYSA-N	CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12	1-(Butylcarbamoyl)-2-benzimidazol-methylcarbamat	C14H18N4O3	1-(N-Butylcarbamoyl)-2-(methoxy-carboxamido)-benzimidazol	methyl [1-(butylcarbamoyl)-1H-benzimidazol-2-yl]carbamate	InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)	Methyl 1-(butylamino)carbonyl-1H-benzimidazol-2-ylcarbamate	Methyl N-(1-butylcarbamoyl-2-benzimidazole)carbamate		chebi:23003	chebi:87064		wikipedia	Benomyl;	;pesticides	benomyl;	;kegg	C10896;	;hmdb	HMDB31767;	;formula	C14H18N4O3;	;cas	17804-35-2;	;beilstein	825455;	;pmid	25104429	15813220	24782104	25145128	24693254	25045800	16903866	19049291;	;reaxys	825455
chebi:72831				2-hexadecanoyl-1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		18:0-16:0-PG	1-18:0-2-16:0-phosphatidylglycerol	750.01510	(2S)-2,3-dihydroxypropyl (2R)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl phosphate	C40H78O10P	InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/p-1/t37-,38+/m0/s1	PG(18:0/16:0)	2-palmitoyl-1-stearoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC	1-octadecanoyl-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	WYVBOKLMHDFYQD-QPPIDDCLSA-M		chebi:64716		metacyc	CPD-8262;	;formula	C40H78O10P
chebi:34973				Selfotel		InChI=1S/C7H14NO5P/c9-7(10)6-3-5(1-2-8-6)4-14(11,12)13/h5-6,8H,1-4H2,(H,9,10)(H2,11,12,13)/t5-,6+/m1/s1	C7H14NO5P	223.164	Selfotel	OC(=O)[C@@H]1C[C@H](CP(O)(O)=O)CCN1	LPMRCCNDNGONCD-RITPCOANSA-N		chebi:83925		cas	110347-85-8;	;kegg	D02410	C13735;	;formula	C7H14NO5P
chebi:133681				4-ethylphenyl sulfate(1-)		C=1C=C(C=CC1OS([O-])(=O)=O)CC	para-ethylphenyl sulfate(1-)	p-ethylphenyl sulfate(1-)	4-ethylphenyl sulfate	InChI=1S/C8H10O4S/c1-2-7-3-5-8(6-4-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)/p-1	C8H9O4S	DWZGLEPNCRFCEP-UHFFFAOYSA-M	201.221		chebi:58958		formula	C8H9O4S
chebi:83090				(9-methyldecyl)sulfamic acid		GAYAKNYWWOBJHZ-UHFFFAOYSA-N	CC(C)CCCCCCCCNS(O)(=O)=O	251.38600	C11H25NO3S	(9-methyldecyl)sulfamic acid	InChI=1S/C11H25NO3S/c1-11(2)9-7-5-3-4-6-8-10-12-16(13,14)15/h11-12H,3-10H2,1-2H3,(H,13,14,15)		chebi:35719		formula	C11H25NO3S
chebi:61629				cholesteryl 6-O-acyl-beta-D-galactoside		cholest-5-en-3-yl 6-O-acyl-beta-D-galactopyranoside	AcCGal	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC([*])=O)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C	cholesteryl 6-O-acyl-beta-D-galactopyranoside	575.79630	C34H55O7R		chebi:28034		pmid	20143357;	;formula	C34H55O7R
chebi:68686				alpha-D-ribose 1-methylphosphonate 5-phosphate(3-)		RITBIFGLPRFTSB-KVTDHHQDSA-K	InChI=1S/C6H14O10P2/c1-17(9,10)16-6-5(8)4(7)3(15-6)2-14-18(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H2,11,12,13)/p-3/t3-,4-,5-,6-/m1/s1	alpha-D-ribose 1-methylphosphonate 5-phosphate trianion	alpha-D-ribose 1-methylphosphonate 5-phosphate	PRPn	C6H11O10P2	1-O-(methylphosphinato)-5-O-phosphonato-alpha-D-ribofuranose	305.09310	CP([O-])(=O)O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O				pmid	22089136;	;formula	C6H11O10P2;	;metacyc	CPD0-2480
chebi:112381				3-ethyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one		294.419	CCN1C(=O)C2=C(NC1=S)SC=C2C3=CC=CS3	NRUIJZZBQQZHSB-UHFFFAOYSA-N	C12H10N2OS3	InChI=1S/C12H10N2OS3/c1-2-14-11(15)9-7(8-4-3-5-17-8)6-18-10(9)13-12(14)16/h3-6H,2H2,1H3,(H,13,16)				lincs	LSM-23793;	;formula	C12H10N2OS3
chebi:65827				elaeodendroside G		NRVDOTUZYZELQD-JJSCBUTHSA-N	C31H42O10	(1R,2S,3aS,3bR,6aR,7aS,11R,11aS,12aR,13aR,13bS,15aR)-3a,11a-dihydroxy-11-methoxy-13a,15a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-2,3,3a,3b,4,5,6a,9,10,11,11a,12a,13,13a,13b,14,15,15a-octadecahydro-1H,7aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-2-yl acetate	InChI=1S/C31H42O10/c1-16(32)39-23-14-30(34)20-6-5-18-12-21-22(41-31(35)24(36-4)8-10-37-27(31)40-21)13-28(18,2)19(20)7-9-29(30,3)26(23)17-11-25(33)38-15-17/h11-12,19-24,26-27,34-35H,5-10,13-15H2,1-4H3/t19-,20+,21+,22+,23-,24+,26-,27-,28-,29+,30-,31-/m0/s1	574.65920	[H][C@@]12C[C@@]3(C)C(CC[C@]4([H])[C@]3([H])CC[C@]3(C)[C@H]([C@H](C[C@]43O)OC(C)=O)C3=CC(=O)OC3)=C[C@@]1([H])O[C@]1([H])OCC[C@@H](OC)[C@]1(O)O2		chebi:47622	chebi:50523	chebi:37407	chebi:26766		chemspider	23284661;	;pmid	17547460;	;formula	C31H42O10;	;reaxys	6580941
chebi:129885				(2S)-2-[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C27H36FN3O4S/c1-20-16-31(21(2)19-32)36(33,34)27-13-12-22(9-8-14-29(3)4)15-25(27)35-26(20)18-30(5)17-23-10-6-7-11-24(23)28/h6-7,10-13,15,20-21,26,32H,14,16-19H2,1-5H3/t20-,21+,26-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3=CC=CC=C3F)[C@@H](C)CO	C27H36FN3O4S	517.658	FMAAXSCNYRSPNB-YZIHRLCOSA-N				lincs	LSM-41436;	;formula	C27H36FN3O4S
chebi:6950				mirtazapine		RONZAEMNMFQXRA-UHFFFAOYSA-N	265.35290	InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3	2-methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepine	Mirtazapine	CN1CCN2C(C1)c1ccccc1Cc1cccnc21	1,2,3,4,10,14b-Hexahydro-2-methylpyrazino(2,1-a)pyrido(2,3-c)benzazepine	mirtazapinum	C17H19N3	mirtazapine	mirtazapina				wikipedia	Mirtazapine;	;beilstein	549345;	;lincs	LSM-1706;	;kegg	C07570	D00563;	;formula	C17H19N3;	;drugbank	DB00370;	;cas	61337-67-5;	;patent	US4062848	DE2614406
chebi:98842				1-[(2S,3R,6S)-6-[2-(4-cyclopropyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(2,5-difluorophenyl)urea		C20H25F2N5O3	HBSXUOUHADHDTK-ZSZQSSIHSA-N	InChI=1S/C20H25F2N5O3/c21-13-3-5-15(22)17(9-13)24-20(29)23-16-6-4-14(30-19(16)11-28)7-8-27-10-18(25-26-27)12-1-2-12/h3,5,9-10,12,14,16,19,28H,1-2,4,6-8,11H2,(H2,23,24,29)/t14-,16+,19+/m0/s1	421.442	C1C[C@H]([C@H](O[C@@H]1CCN2C=C(N=N2)C3CC3)CO)NC(=O)NC4=C(C=CC(=C4)F)F				lincs	LSM-10221;	;formula	C20H25F2N5O3
chebi:90694				12(S)-HHTrE(1-)		InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/p-1/b7-5-,8-6+,14-11+/t16-/m0/s1	KUKJHGXXZWHSBG-WBGSEQOASA-M	279.395	12(S)-hydroxy-(5Z,8E,10E)-heptadecatrienoate	(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoate	C17H27O3	C(CC/C=C\\C/C=C/C=C/[C@H](CCCCC)O)C(=O)[O-]		chebi:57560	chebi:131871		pmid	21068195;	;formula	C17H27O3
chebi:116074				5-(3-nitrophenyl)-3-phenyl-1H-imidazole-2-thione		DZJQPKKLPUCNDW-UHFFFAOYSA-N	InChI=1S/C15H11N3O2S/c19-18(20)13-8-4-5-11(9-13)14-10-17(15(21)16-14)12-6-2-1-3-7-12/h1-10H,(H,16,21)	C1=CC=C(C=C1)N2C=C(NC2=S)C3=CC(=CC=C3)[N+](=O)[O-]	297.333	C15H11N3O2S				lincs	LSM-27530;	;formula	C15H11N3O2S
chebi:83655				(S)-metolachlor OXA		279.33150	{(2-ethyl-6-methylphenyl)[(2S)-1-methoxypropan-2-yl]amino}(oxo)acetic acid	LNOOSYCKMKZOJB-NSHDSACASA-N	CCc1cccc(C)c1N([C@@H](C)COC)C(=O)C(O)=O	C15H21NO4	InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)/t11-/m0/s1		chebi:83652		reaxys	8493727;	;formula	C15H21NO4
chebi:93868				3-(4-methylphenyl)sulfonyl-3-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid		InChI=1S/C14H15NO4S/c1-9-2-6-12(7-3-9)20(18,19)15-11-5-4-10(8-11)13(15)14(16)17/h2-7,10-11,13H,8H2,1H3,(H,16,17)	C14H15NO4S	CC1=CC=C(C=C1)S(=O)(=O)N2C3CC(C2C(=O)O)C=C3	DFOHGWYKVLANSY-UHFFFAOYSA-N	293.340		chebi:35358		lincs	LSM-4442;	;formula	C14H15NO4S
chebi:19686				2-methylthiazolidine-2,4-dicarboxylic acid		2-methyl-thiazolidine-2,4-dicarboxylic acid		chebi:36176		formula	
chebi:120294				2-fluoro-N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]benzenesulfonamide		InChI=1S/C21H27FN2O6S2/c1-15-5-4-6-17(13-15)31(26,27)24-19-10-9-16(30-20(19)14-25)11-12-23-32(28,29)21-8-3-2-7-18(21)22/h2-8,13,16,19-20,23-25H,9-12,14H2,1H3/t16-,19-,20-/m0/s1	486.580	CC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3F	C21H27FN2O6S2	JUMQDWHPHZAWJD-VDGAXYAQSA-N				lincs	LSM-31737;	;formula	C21H27FN2O6S2
chebi:94188				N'-(2-aminophenyl)-N-(4-methylphenyl)heptanediamide		InChI=1S/C20H25N3O2/c1-15-11-13-16(14-12-15)22-19(24)9-3-2-4-10-20(25)23-18-8-6-5-7-17(18)21/h5-8,11-14H,2-4,9-10,21H2,1H3,(H,22,24)(H,23,25)	WTKBRPXPNAKVEQ-UHFFFAOYSA-N	C20H25N3O2	CC1=CC=C(C=C1)NC(=O)CCCCCC(=O)NC2=CC=CC=C2N	339.432				lincs	LSM-4808;	;formula	C20H25N3O2
chebi:99793				(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCC5=CC=NC=C5	SIVBIYNXLDZPKJ-LIIBOVGXSA-N	C33H33N5O3S	InChI=1S/C33H33N5O3S/c1-33(2,3)42(41)38-21-27-18-28(32(40)36-20-23-11-14-35-15-12-23)37-31(30(27)29(38)13-16-39)26-6-4-5-25(17-26)24-9-7-22(19-34)8-10-24/h4-12,14-15,17-18,29,39H,13,16,20-21H2,1-3H3,(H,36,40)/t29-,42-/m1/s1	579.714		chebi:18379		lincs	LSM-11172;	;formula	C33H33N5O3S
chebi:80586				3-Carbamoyl-2-phenylpropionaldehyde		InChI=1S/C10H11NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-6,9H,7H2,(H2,11,13)	XUCMSYZLYLONTH-UHFFFAOYSA-N	193.19920	NC(=O)OCC(C=O)c1ccccc1	C10H11NO3		chebi:25973		kegg	C16587;	;formula	C10H11NO3
chebi:127622				[(1R,2aS,8bS)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(3-pyridinyl)methanone		C18H19N3O2	CN1C[C@@H]2[C@@H]([C@@H](N2C(=O)C3=CN=CC=C3)CO)C4=CC=CC=C41	HMHJMYVNXCTXRA-IKGGRYGDSA-N	309.363	InChI=1S/C18H19N3O2/c1-20-10-15-17(13-6-2-3-7-14(13)20)16(11-22)21(15)18(23)12-5-4-8-19-9-12/h2-9,15-17,22H,10-11H2,1H3/t15-,16+,17+/m1/s1				lincs	LSM-39179;	;formula	C18H19N3O2
chebi:103534				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		JEEWDARUSPNTGW-OLHJXYGRSA-N	610.785	InChI=1S/C34H50N4O6/c1-23(2)35-34(42)37(6)21-31-24(3)20-38(25(4)22-39)33(41)29-19-28(36-32(40)18-27-13-8-7-9-14-27)15-16-30(29)44-26(5)12-10-11-17-43-31/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H,35,42)(H,36,40)/t24-,25+,26+,31+/m1/s1	C34H50N4O6	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14878;	;formula	C34H50N4O6
chebi:124388				N-[(2R,3S)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide		InChI=1S/C31H41FN4O5/c1-20-17-36(21(2)19-37)29(38)16-23-15-26(33-30(39)22-7-5-4-6-8-22)13-14-27(23)41-28(20)18-35(3)31(40)34-25-11-9-24(32)10-12-25/h9-15,20-22,28,37H,4-8,16-19H2,1-3H3,(H,33,39)(H,34,40)/t20-,21+,28-/m0/s1	C31H41FN4O5	568.681	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	KWOBPQGHYDHVIO-GTNJKRJXSA-N				lincs	LSM-35830;	;formula	C31H41FN4O5
chebi:122256				N-cyclohexyl-2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]acetamide		397.510	InChI=1S/C20H35N3O5/c24-14-18-17(22-20(26)13-23-8-10-27-11-9-23)7-6-16(28-18)12-19(25)21-15-4-2-1-3-5-15/h15-18,24H,1-14H2,(H,21,25)(H,22,26)/t16-,17-,18-/m0/s1	C1CCC(CC1)NC(=O)C[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3	NIFMHKNMYGHVIX-BZSNNMDCSA-N	C20H35N3O5		chebi:22475		lincs	LSM-33699;	;formula	C20H35N3O5
chebi:105628				N-[3-[[2-(2,6-dimethylphenoxy)-1-oxoethyl]amino]phenyl]-2-furancarboxamide		QPAGYKLDKJQHMJ-UHFFFAOYSA-N	C21H20N2O4	InChI=1S/C21H20N2O4/c1-14-6-3-7-15(2)20(14)27-13-19(24)22-16-8-4-9-17(12-16)23-21(25)18-10-5-11-26-18/h3-12H,13H2,1-2H3,(H,22,24)(H,23,25)	CC1=C(C(=CC=C1)C)OCC(=O)NC2=CC=CC(=C2)NC(=O)C3=CC=CO3	364.395				lincs	LSM-16991;	;formula	C21H20N2O4
chebi:6098				Kadsurin A		InChI=1S/C21H24O6/c1-5-6-15-10-20(23-3)13(2)19(27-21(20,24-4)11-16(15)22)14-7-8-17-18(9-14)26-12-25-17/h5,7-10,13,19H,1,6,11-12H2,2-4H3/t13-,19+,20+,21-/m1/s1	CO[C@@]12CC(=O)C(CC=C)=C[C@]1(OC)[C@H](C)[C@H](O2)c1ccc2OCOc2c1	C21H24O6	Kadsurin A	YVRYZXAHRGGELT-MZNUGIIHSA-N	372.412				cas	99340-07-5;	;kegg	C10640;	;knapsack	C00002610;	;formula	C21H24O6
chebi:129256				(7R)-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		CC(C)C[C@@H]1COCC2=CN(CCCC(=O)N1)N=N2	266.340	XXIIEYJRIARBIR-LLVKDONJSA-N	InChI=1S/C13H22N4O2/c1-10(2)6-11-8-19-9-12-7-17(16-15-12)5-3-4-13(18)14-11/h7,10-11H,3-6,8-9H2,1-2H3,(H,14,18)/t11-/m1/s1	C13H22N4O2		chebi:24995		lincs	LSM-40807;	;formula	C13H22N4O2
chebi:28626		chebi:5913	chebi:24824		1H-indol-3-amine		Indolamine	C8H8N2	InChI=1S/C8H8N2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,9H2	Nc1c[nH]c2ccccc12	Indoleamine	132.16260	1H-indol-3-amine	TXQAZWIBPGKHOX-UHFFFAOYSA-N		chebi:50395		cas	56480-48-9;	;beilstein	114969;	;kegg	C01819;	;formula	C8H8N2
chebi:127199				(6S,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		487.591	GTCWMVFGOIOCEG-FULLSBAXSA-N	COC1=CC=CC(=C1)NC(=O)N2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5	C29H33N3O4	InChI=1S/C29H33N3O4/c1-36-24-11-5-10-23(16-24)30-29(35)31-17-25-28(26(19-33)32(25)27(34)18-31)22-14-12-21(13-15-22)9-4-8-20-6-2-3-7-20/h5,10-16,20,25-26,28,33H,2-3,6-8,17-19H2,1H3,(H,30,35)/t25-,26+,28-/m1/s1				lincs	LSM-38759;	;formula	C29H33N3O4
chebi:75842				dihydrodaidzein		InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2	7-Hydroxy-3-(4-hydroxyphenyl)chroman-4-one	7,4'-dihydroxyisoflavanone	JHYXBPPMXZIHKG-UHFFFAOYSA-N	C15H12O4	256.25340	Oc1ccc(cc1)C1COc2cc(O)ccc2C1=O	(+/-)-Dihydrodaidzein	7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	2,3-dihydro-7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one		chebi:72739		hmdb	HMDB05760;	;formula	C15H12O4;	;lipid_maps_instance	LMPK12050447;	;cas	17238-05-0;	;patent	KR20120020903	KR20120020904;	;pmid	21626023	24010344	23542626;	;reaxys	1290123
chebi:18098		chebi:20877	chebi:3280	chebi:13280	chebi:13278		CMP-N-glycoloyl-beta-neuraminic acid		HOEWKBQADMRCLO-UIUGZIMDSA-N	cytidine 5'-[3,5-dideoxy-5-(2-hydroxyacetamido)-D-glycero-beta-D-galacto-non-2-ulopyranosylonic acid monophosphate]	CMP-beta-Neu5Gc	cytidine-5'-monophosphono-N-glycoloyllneuraminic acid	630.45066	[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(=O)CO)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](O)[C@H](O)CO	CMP-N-glycoloylneuraminate	CMP-NeuNGc	InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1	CMP-Neu5Gc	CMP-N-glycolylneuraminate	C20H31N4O17P		chebi:16788		beilstein	7789465;	;kegg	C03691;	;reaxys	7789465;	;formula	C20H31N4O17P;	;pmid	27373998	15556760
chebi:93412				N-[1-[(4-bromoanilino)-oxomethyl]cyclohexyl]-N-(2-furanylmethyl)-2-pyridinecarboxamide		C24H24BrN3O3	InChI=1S/C24H24BrN3O3/c25-18-9-11-19(12-10-18)27-23(30)24(13-3-1-4-14-24)28(17-20-7-6-16-31-20)22(29)21-8-2-5-15-26-21/h2,5-12,15-16H,1,3-4,13-14,17H2,(H,27,30)	C1CCC(CC1)(C(=O)NC2=CC=C(C=C2)Br)N(CC3=CC=CO3)C(=O)C4=CC=CC=N4	482.370	DUDMBDIWEXXQRP-UHFFFAOYSA-N				lincs	LSM-3803;	;formula	C24H24BrN3O3
chebi:34220				2,3,4,5-Tetrachloro-4'-biphenylol		2,3,4,5-Tetrachloro-4'-biphenylol	4-Hydroxy-2',3',4'-5'-tetrachlorobiphenyl	RESKVBRHSNTJNG-UHFFFAOYSA-N	InChI=1S/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-1-3-7(17)4-2-6/h1-5,17H	Oc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1Cl	C12H6Cl4O	307.988		chebi:26888		cas	67651-34-7;	;kegg	C14190;	;formula	C12H6Cl4O
chebi:30858				tellurophene		C4H4Te	InChI=1S/C4H4Te/c1-2-4-5-3-1/h1-4H	179.67456	c1cc[te]c1	TULWUZJYDBGXMY-UHFFFAOYSA-N	tellurophene				beilstein	103225;	;cas	288-08-4;	;gmelin	647889;	;reaxys	103225;	;formula	C4H4Te
chebi:32290				Vasconine		Vasconine	InChI=1S/C17H16NO2/c1-19-15-8-12-10-18-7-6-11-4-3-5-13(17(11)18)14(12)9-16(15)20-2/h3-5,8-10H,6-7H2,1-2H3/q+1	C17H16NO2	DYLVVAHQPYKZRX-UHFFFAOYSA-N	COc1cc2c[n+]3CCc4cccc(c34)c2cc1OC	266.315				kegg	C12188;	;formula	C17H16NO2
chebi:116475				3-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]thio]-2-oxolanone		C14H15N3O2S2	CCC1=CC=C(C=C1)NC2=NN=C(S2)SC3CCOC3=O	321.421	InChI=1S/C14H15N3O2S2/c1-2-9-3-5-10(6-4-9)15-13-16-17-14(21-13)20-11-7-8-19-12(11)18/h3-6,11H,2,7-8H2,1H3,(H,15,16)	SPYVAJANGRMILJ-UHFFFAOYSA-N		chebi:35683		lincs	LSM-27929;	;formula	C14H15N3O2S2
chebi:128022				LSM-39578		CIRYYAWURCKBQH-GXVHRJHYSA-N	InChI=1S/C29H35N3O5/c1-31-19-27-26(35-3)12-10-23(37-27)13-14-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23+,26+,27-/m1/s1	CN1C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC	505.606	C29H35N3O5		chebi:24995		lincs	LSM-39578;	;formula	C29H35N3O5
chebi:34274				2-Ethylhexyl-4-hydroxybenzoate		InChI=1S/C15H22O3/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12,16H,3-6,11H2,1-2H3	250.334	CCCCC(CC)COC(=O)c1ccc(O)cc1	C15H22O3	VTIMKVIDORQQFA-UHFFFAOYSA-N	2-Ethylhexyl-4-hydroxybenzoate		chebi:36054		cas	5153-25-3;	;kegg	C14716;	;formula	C15H22O3
chebi:84902				(11Z)-18-hydroxyoctadecenoyl-CoA(4-)		(11Z)-18-hydroxyoctadecenoyl-coenzyme A(4-)	C39H64N7O18P3S	InChI=1S/C39H68N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h5,7,26-28,32-34,38,47,50-51H,3-4,6,8-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b7-5-/t28-,32-,33-,34+,38-/m1/s1	NOIUTWPLUSPPCP-CDTKMEQTSA-J	1043.95000	(11Z)-18-hydroxyoctadecenoyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC\\C=C/CCCCCCO		chebi:77331	chebi:84204	chebi:83139		pmid	19940120;	;formula	C39H64N7O18P3S
chebi:88819				(Z)-2-Octene		InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3/b5-3-	C/C(=C(\\CCCCC)/[H])/[H]	112.213	C8H16	(2Z)-oct-2-ene	ILPBINAXDRFYPL-HYXAFXHYSA-N				hmdb	HMDB61903;	;pmid	17314143	10405976	11871888	14604368	11525653	24421258	17602534	19462947	12529129	10606591	12003532;	;formula	C8H16
chebi:50944				(+)-mitorubrin		(7S)-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate	InChI=1S/C21H18O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-10,22-23H,1-3H3/b5-4+/t21-/m0/s1	C\\C=C\\C1=CC2=CC(=O)[C@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1	ZLULUXWJVBHEMS-FNEOHHHZSA-N	C21H18O7	382.36342		chebi:50943		beilstein	7948089;	;formula	C21H18O7
chebi:73545				acetyl-beta-methylthiocholine iodide		2-(acetylsulfanyl)-N,N,N-trimethylpropan-1-aminium iodide	[I-].CC(C[N+](C)(C)C)SC(C)=O	S-acetyl-beta-methylthiocholine iodide	InChI=1S/C8H18NOS.HI/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1	303.20400	acetyl-b-methylthiocholine iodide	C8H18INOS	XFWLTEMLPVNWIJ-UHFFFAOYSA-M	2-Acetylthiopropyltrimethylammonium iodide		chebi:51277		cas	1866-17-7;	;pmid	23597562;	;formula	C8H18INOS;	;reaxys	3917049
chebi:31717				Ioversol		Optiray (TN)	C18H24I3N3O9	Ioversol				cas	87771-40-2;	;kegg	D01555;	;formula	C18H24I3N3O9
chebi:78158				4,7-diphenyl-1,10-phenanthroline 4',4''-disulfonate		bathophenanthroline disulfonate	[O-]S(=O)(=O)c1ccc(cc1)-c1ccnc2c1ccc1c(ccnc21)-c1ccc(cc1)S([O-])(=O)=O	490.50900	HGFIOWHPOGLXPU-UHFFFAOYSA-L	C24H14N2O6S2	InChI=1S/C24H16N2O6S2/c27-33(28,29)17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(30,31)32/h1-14H,(H,27,28,29)(H,30,31,32)/p-2	4,4'-(1,10-phenanthroline-4,7-diyl)dibenzenesulfonate	bathophenanthroline sulfonate	bathophenanthroline 4',4''-disulfonate		chebi:33554		reaxys	9831013;	;formula	C24H14N2O6S2;	;metacyc	CPD-8818
chebi:87138				9-methyldecan-1-ol		C11H24O	9-methyldecanol	JM077	CC(CCCCCCCCO)C	9-methyldecan-1-ol	isoundecan-1-ol	InChI=1S/C11H24O/c1-11(2)9-7-5-3-4-6-8-10-12/h11-12H,3-10H2,1-2H3	JTKHUJNVHQWSAY-UHFFFAOYSA-N	172.308		chebi:15734	chebi:24026		cas	55505-28-7;	;reaxys	1736539;	;formula	C11H24O
chebi:94661				5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione		C16H17N3O2	283.326	CN(C)CCN1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)N	UPALIKSFLSVKIS-UHFFFAOYSA-N	InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3				lincs	LSM-5667;	;formula	C16H17N3O2
chebi:33432				monoatomic chlorine		atomic chlorine	Cl				formula	Cl
chebi:61818				N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine		[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	Neu5Acalpha2-6GalNAcalpha	2-(acetylamino)-6-O-{(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}-2-deoxy-alpha-D-galactopyranose	C19H32N2O14	Neu5Aca2-6GalNAca	CZOGCRVBCLRHQJ-WHWAGLCYSA-N	(5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-nonulopyranosylonic acid)-(2->6)-2-acetamido-2-deoxy-alpha-D-galactopyranose	InChI=1S/C19H32N2O14/c1-6(23)20-11-8(25)3-19(18(31)32,35-16(11)13(27)9(26)4-22)33-5-10-14(28)15(29)12(17(30)34-10)21-7(2)24/h8-17,22,25-30H,3-5H2,1-2H3,(H,20,23)(H,21,24)(H,31,32)/t8-,9+,10+,11+,12+,13+,14-,15+,16+,17-,19+/m0/s1	NeuAc(alpha->6)GalNAc(alpha-OH)	sialosyl-Tn saccharide	512.46240	sialosyl-Tn antigen saccharide		chebi:25384		reaxys	8815709;	;formula	C19H32N2O14;	;pmid	2800471	19443021	25568069
chebi:75662				procyanidin B3 3'-O-gallate		O[C@@H]1[C@H](Oc2cc(O)cc(O)c2[C@H]1c1c(O)cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1	(+)-catechin-(4alpha->8)-(+)-catechin-3'-O-gallate	InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2/t28-,31-,33-,34+,35+/m0/s1	C37H30O16	VLFKNLZNDSEVBZ-LBSACNJESA-N	730.62450	(2R,2'R,3S,3'S,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,5,5',7,7'-pentahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3'-yl 3,4,5-trihydroxybenzoate		chebi:37576		reaxys	10638310;	;formula	C37H30O16
chebi:124386				1-[[(2S,3R)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO	C29H36N4O4	InChI=1S/C29H36N4O4/c1-19-16-33(20(2)18-34)28(35)24-15-22(31(3)4)13-14-26(24)37-27(19)17-32(5)29(36)30-25-12-8-10-21-9-6-7-11-23(21)25/h6-15,19-20,27,34H,16-18H2,1-5H3,(H,30,36)/t19-,20-,27-/m1/s1	FZIWMBCZXHBNOC-SEXOINJZSA-N	504.622				lincs	LSM-35828;	;formula	C29H36N4O4
chebi:60108				3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate		3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoate	3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate anion	C9H9O4	[H]C(=C([H])C1=CC=C[C@H](O)[C@@H]1O)C([O-])=O	181.16540	AEUBLTTWYCDTGM-IONNQARKSA-M	InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/t7-,9+/m0/s1		chebi:36059		formula	C9H9O4
chebi:16002		chebi:20982	chebi:4155		D-glucaric acid		(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid	L-Gularic acid	O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O	DSLZVSRJTYRBFB-LLEIAEIESA-N	saccharic acid	D-Glucaric acid	Glucaric acid	D-(+)-saccharic acid	InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1	C6H10O8	D-Glucosaccharic acid	D-glucaric acid	D-Saccharic acid	210.13880		chebi:17301		wikipedia	Saccharic_acid;	;beilstein	1728113;	;kegg	C00818;	;hmdb	HMDB29881;	;formula	C6H10O8;	;gmelin	604332;	;cas	87-73-0;	;reaxys	1728113;	;metacyc	D-GLUCARATE;	;pmid	18384797	24333274	21269605
chebi:16506		chebi:12567	chebi:7132		N-acetyl-beta-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide		N-Acetyl-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide	C53H92N3O28R	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O	beta-D-GlcNA-(1->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1)-ceramide	1234.33540	N-[(2S,3R,4E)-1-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-3-hydroxyoctadec-4-en-2-yl]alkanamide		chebi:23073		kegg	C04939	G00174;	;pmid	429966;	;formula	C53H92N3O28R
chebi:58510				UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine(1-)		ZFPNNOXCEDQJQS-NEYOZIGASA-M	C29H50N3O18P2	uridine 5'-{3-[2-amino-2-deoxy-3-O-(3-hydroxytetradecanoyl)-D-glucopyranosyl] diphosphate}	InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-1/t17?,18-,19-,22-,23-,24-,25-,26-,27-,28?/m1/s1	CCCCCCCCCCCC(O)CC(=O)O[C@@H]1[C@@H]([NH3+])C(O[C@H](CO)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	790.66410				formula	C29H50N3O18P2
chebi:61565				L-alanyl-L-glutamic acid		C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O	218.20720	InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1	Alanylglutamate	VYZAGTDAHUIRQA-WHFBIAKZSA-N	L-Ala-L-Glu	L-alanyl-L-glutamic acid	C8H14N2O5	AlaGlu	H-Ala-Glu-OH	Alanine glutamate	Ala-Glu-OH	AE	L-Alanyl-L-glutaminsaeure	Ala-Glu		chebi:46761		cas	13187-90-1;	;reaxys	1728476;	;formula	C8H14N2O5;	;pmid	14667225	8987661
chebi:63887				1,2-dioleoyl-3-beta-D-galactosylglycerol		C45H82O10	1,2-di-O-oleoyl-3-O-(beta-D-galactopyranosyl)glycerol	3-O-beta-D-Galp-1,2-di-O-Ole-GRO	783.12660	InChI=1S/C45H82O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39,42-46,49-51H,3-16,21-37H2,1-2H3/b19-17-,20-18-/t38?,39-,42+,43+,44-,45-/m1/s1	CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	FYKCSQSTKDUTFT-XXRZMIAZSA-N	3-(beta-D-galactopyranosyloxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate	1,2-di-O-oleoyl-3-O-(beta-D-galactosyl)glycerol		chebi:61799		reaxys	11028807;	;formula	C45H82O10
chebi:121068				6-[4-(1-phenylethylamino)-1H-quinazolin-2-ylidene]-1-cyclohexa-2,4-dienone		CC(C1=CC=CC=C1)NC2=NC(=C3C=CC=CC3=O)NC4=CC=CC=C42	C22H19N3O	UTFSGCKJEUQRTO-UHFFFAOYSA-N	341.407	InChI=1S/C22H19N3O/c1-15(16-9-3-2-4-10-16)23-21-17-11-5-7-13-19(17)24-22(25-21)18-12-6-8-14-20(18)26/h2-15,24H,1H3,(H,23,25)				lincs	LSM-32511;	;formula	C22H19N3O
chebi:99723				N-[(1S,3S,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C1CN(CC2=CC=CC=C21)C(=O)C[C@@H]3C[C@H]4[C@@H]([C@@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)C6=CC7=C(C=C6)OCO7	C31H30N2O7	InChI=1S/C31H30N2O7/c34-16-28-30-24(13-22(39-28)14-29(35)33-10-9-18-3-1-2-4-20(18)15-33)23-12-21(6-8-25(23)40-30)32-31(36)19-5-7-26-27(11-19)38-17-37-26/h1-8,11-12,22,24,28,30,34H,9-10,13-17H2,(H,32,36)/t22-,24+,28-,30-/m0/s1	DMKXNQOLMYQXCN-HGYUMDDNSA-N	542.580				lincs	LSM-11102;	;formula	C31H30N2O7
chebi:60729				4-nitrosoprocainamide		N-[2-(diethylamino)ethyl]-4-nitrosobenzamide	HVBDBNBRWGIRLT-UHFFFAOYSA-N	NOPA	nitrosoprocainamide	C13H19N3O2	CCN(CC)CCNC(=O)c1ccc(cc1)N=O	249.30890	InChI=1S/C13H19N3O2/c1-3-16(4-2)10-9-14-13(17)11-5-7-12(15-18)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,14,17)		chebi:22702		cas	95576-28-6;	;reaxys	8983423;	;formula	C13H19N3O2;	;pmid	8253539	10368311
chebi:93380				(4-hydroxyphenyl)-(2,4,6-trimethoxyphenyl)methanone		InChI=1S/C16H16O5/c1-19-12-8-13(20-2)15(14(9-12)21-3)16(18)10-4-6-11(17)7-5-10/h4-9,17H,1-3H3	ZUURCCMODYVZRR-UHFFFAOYSA-N	C16H16O5	288.296	COC1=CC(=C(C(=C1)OC)C(=O)C2=CC=C(C=C2)O)OC		chebi:22726		lincs	LSM-3763;	;formula	C16H16O5
chebi:106312				N-[[(2R,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		WYZAJQOJJPDCBL-DOXZYTNZSA-N	C22H32BrN3O4	InChI=1S/C22H32BrN3O4/c1-14-11-26(15(2)13-27)22(29)18-9-17(23)10-24-20(18)30-19(14)12-25(3)21(28)16-7-5-4-6-8-16/h9-10,14-16,19,27H,4-8,11-13H2,1-3H3/t14-,15-,19-/m0/s1	482.412	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3CCCCC3)Br)[C@@H](C)CO		chebi:35618		lincs	LSM-17672;	;formula	C22H32BrN3O4
chebi:38904				potassium cyanate		InChI=1S/CHNO.K/c2-1-3;/h3H;/q;+1/p-1	KOCN	potassium cyanate	GKKCIDNWFBPDBW-UHFFFAOYSA-M	Kaliumcyanat	Kaliumzyanat	[K]OC#N	cyanic acid, potassium salt	81.11514	CKNO				cas	590-28-3;	;beilstein	3560091;	;kegg	C19067;	;gmelin	971593	21361;	;formula	CKNO
chebi:115288				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C27H41N3O5	KLLGWSLDFNRCLI-WYEJZRMESA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCOCC4	487.633	InChI=1S/C27H41N3O5/c1-18-14-30(15-20-9-11-34-12-10-20)19(2)17-35-24-13-22(28-26(31)21-5-6-21)7-8-23(24)27(32)29(3)16-25(18)33-4/h7-8,13,18-21,25H,5-6,9-12,14-17H2,1-4H3,(H,28,31)/t18-,19+,25+/m1/s1		chebi:24995		lincs	LSM-26745;	;formula	C27H41N3O5
chebi:86247				NSC 56820		Cc1cc(cc(c1N)S(O)(=O)=O)C(=C1C=CC(C=C1)=Nc1ccc(cc1)S(O)(=O)=O)c1ccc(Nc2ccc(cc2)S(O)(=O)=O)cc1	WXESCRGMRLUOGU-LNLDCESDSA-N	2-amino-3-methyl-5-({4-[(4-sulfophenyl)amino]phenyl}{4-[(4-sulfophenyl)imino]cyclohexa-2,5-dien-1-ylidene}methyl)benzenesulfonic acid	693.76600	InChI=1S/C32H27N3O9S3/c1-20-18-23(19-30(32(20)33)47(42,43)44)31(21-2-6-24(7-3-21)34-26-10-14-28(15-11-26)45(36,37)38)22-4-8-25(9-5-22)35-27-12-16-29(17-13-27)46(39,40)41/h2-19,34H,33H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)/b31-22-,35-25?	C32H27N3O9S3	water blue (acid form)		chebi:33551	chebi:37793	chebi:33272		reaxys	20756621;	;formula	C32H27N3O9S3
chebi:2215				6-methylergoline		[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])CCCN2C	6-Methylergoline	C15H18N2	226.31690	InChI=1S/C15H18N2/c1-17-7-3-5-11-12-4-2-6-13-15(12)10(9-16-13)8-14(11)17/h2,4,6,9,11,14,16H,3,5,7-8H2,1H3/t11-,14-/m1/s1	(-)-(5R,10R)-6-methylergoline	6-methylergoline	NNDATQSUZGLGQT-BXUZGUMPSA-N				cas	109922-46-5;	;kegg	C07540;	;formula	C15H18N2;	;beilstein	4255779	4461333;	;pmid	1671417	8097540;	;reaxys	4255779
chebi:131395				manganese(II) chloride dihydrate		dichloromanganese--water (1/2)	161.874	manganese(2+) chloride dihydrate	InChI=1S/2ClH.Mn.2H2O/h2*1H;;2*1H2/q;;+2;;/p-2	manganese chloride dihydrate	manganese dichloride dihydrate	Cl2H4MnO2	manganese(2+) chloride--water (1/2)	O.O.Cl[Mn]Cl	BEYCFZBNRLPHEP-UHFFFAOYSA-L				formula	Cl2H4MnO2
chebi:4813				Epoxymurin-A		C35H62O3	InChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-13-15-18-21-24-27-32-30-31(2)37-35(32)36/h19,22,30-31,33-34H,3-18,20-21,23-29H2,1-2H3/b22-19-	CCCCCCCCCCCC\\C=C/CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O	Epoxymurin-A	BUQYQSMGNYBXDM-QOCHGBHMSA-N	530.866				cas	151484-64-9;	;kegg	C08484;	;knapsack	C00001307;	;formula	C35H62O3
chebi:106217				N-[[(4S,5R)-8-(4-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		InChI=1S/C25H31N3O6S/c1-17-13-28(18(2)15-29)35(31,32)24-10-9-21(20-7-5-19(12-26)6-8-20)11-22(24)34-23(17)14-27(3)25(30)16-33-4/h5-11,17-18,23,29H,13-16H2,1-4H3/t17-,18-,23-/m0/s1	501.597	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO	C25H31N3O6S	CUOJNPIZUFXRHX-BSRJHKFKSA-N		chebi:18379		lincs	LSM-17578;	;formula	C25H31N3O6S
chebi:99163				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-morpholinyl)ethanone		VMOCTUISBGPURH-SSUZURRFSA-N	C27H35N3O5	InChI=1S/C27H35N3O5/c31-23-17-30(16-20-2-1-3-22(14-20)21-6-8-28-9-7-21)25-5-4-24(35-26(25)19-34-18-23)15-27(32)29-10-12-33-13-11-29/h1-3,6-9,14,23-26,31H,4-5,10-13,15-19H2/t23-,24-,25+,26-/m0/s1	C1C[C@@H]2[C@H](COC[C@H](CN2CC3=CC=CC(=C3)C4=CC=NC=C4)O)O[C@@H]1CC(=O)N5CCOCC5	481.585				lincs	LSM-10542;	;formula	C27H35N3O5
chebi:1602				3-methylgalangin		C16H12O5	InChI=1S/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3	Galangin 3-methyl ether	284.26350	COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccccc1	LYISDADPVOHJBJ-UHFFFAOYSA-N	5,7-dihydroxy-3-methoxy-2-phenyl-4H-1-benzopyran-4-one	5,7-Dihydroxy-3-methoxyflavone		chebi:25401		kegg	C11577;	;hmdb	HMDB29522;	;formula	C16H12O5;	;lipid_maps_instance	LMPK12111654;	;cas	6665-74-3;	;reaxys	385014;	;knapsack	C00004534
chebi:62115				2,3-dipalmitoyl-2'-sulfo-alpha,alpha-trehalose		HSBOXJLYROSOFT-MWHATQTKSA-N	2,3-di-O-palmitoyl-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside	C44H82O16S	CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC	899.17700	2,3-di-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose	InChI=1S/C44H82O16S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(47)57-40-38(50)34(32-46)56-44(59-43-41(60-61(52,53)54)39(51)37(49)33(31-45)55-43)42(40)58-36(48)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-46,49-51H,3-32H2,1-2H3,(H,52,53,54)/t33-,34-,37-,38-,39+,40+,41-,42-,43-,44-/m1/s1		chebi:26829		pmid	19454700;	;formula	C44H82O16S
chebi:117543				2-[(1R,3S,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		C28H35N3O6	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5	DFSRPXMSRAMRJF-JBGAWVPVSA-N	509.595	InChI=1S/C28H35N3O6/c1-35-23-9-5-2-6-17(23)15-29-26(33)14-20-13-22-21-12-19(31-28(34)30-18-7-3-4-8-18)10-11-24(21)37-27(22)25(16-32)36-20/h2,5-6,9-12,18,20,22,25,27,32H,3-4,7-8,13-16H2,1H3,(H,29,33)(H2,30,31,34)/t20-,22+,25+,27-/m0/s1				lincs	LSM-28992;	;formula	C28H35N3O6
chebi:113363				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		YAZCQYURBLEIHO-MVOZIGHISA-N	InChI=1S/C29H39N5O3/c1-22-17-33(23(2)20-35)29(36)10-7-15-34-27(16-30-31-34)21-37-28(22)19-32(3)18-24-11-13-26(14-12-24)25-8-5-4-6-9-25/h4-6,8-9,11-14,16,22-23,28,35H,7,10,15,17-21H2,1-3H3/t22-,23-,28-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	505.653	C29H39N5O3		chebi:24995		lincs	LSM-24774;	;formula	C29H39N5O3
chebi:89532				PC(18:3(9Z,12Z,15Z)/16:0)		Lecithin	Phosphatidylcholine(34:3)	GPCho(18:3n3/16:0)	C42H78NO8P	GPCho(18:3/16:0)	RAPKGPDUGWBPHR-QWFQJEORSA-N	PC(34:3)	PC(18:3w3/16:0)	Phosphatidylcholine(18:3n3/16:0)	PC(18:3/16:0)	1-a-Linolenoyl-2-palmitoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:3w3/16:0)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	1-alpha-Linolenoyl-2-palmitoyl-sn-glycero-3-phosphocholine	InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,40H,6-7,9,11-13,15,17-19,22-39H2,1-5H3/b10-8-,16-14-,21-20-/t40-/m1/s1	(2-{[(2R)-2-(hexadecanoyloxy)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(18:3/16:0)	GPCho(18:3w3/16:0)	GPCho(34:3)	756.046	PC(18:3n3/16:0)	PC aa C34:3		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08199;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H78NO8P;	;pmid	24023812
chebi:76242				O-(S-acylpantetheine-4'-phosphoryl)serine		C15H27N3O10PSR	O-(S-acylpantetheine-4'-phosphoryl)-L-serine	CC(C)(COP(O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O		chebi:51277	chebi:83822		formula	C15H27N3O10PSR
chebi:110847				N-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	472.535	XSWCXHAXMDYWQG-HLFMIMNKSA-N	InChI=1S/C24H32N4O6/c1-14-11-28(17(4)29)15(2)13-33-21-8-7-18(25-23(30)20-9-16(3)34-26-20)10-19(21)24(31)27(5)12-22(14)32-6/h7-10,14-15,22H,11-13H2,1-6H3,(H,25,30)/t14-,15-,22+/m1/s1	C24H32N4O6		chebi:24995		lincs	LSM-22291;	;formula	C24H32N4O6
chebi:109246				2-[2-(ethylthio)-1-benzimidazolyl]-1-(1-piperidinyl)ethanone		CVCVTBPAWRMOHF-UHFFFAOYSA-N	C16H21N3OS	CCSC1=NC2=CC=CC=C2N1CC(=O)N3CCCCC3	303.424	InChI=1S/C16H21N3OS/c1-2-21-16-17-13-8-4-5-9-14(13)19(16)12-15(20)18-10-6-3-7-11-18/h4-5,8-9H,2-3,6-7,10-12H2,1H3				lincs	LSM-20643;	;formula	C16H21N3OS
chebi:91026				astragaloside II		(3beta,6alpha,9beta,16beta,20R,24S)-3-[(2-O-acetyl-beta-D-xylopyranosyl)oxy]-16,25-dihydroxy-20,24-epoxy-9,19-cyclolanostan-6-yl beta-D-glucopyranoside	C43H70O15	C1[C@@H](C(C)(C)[C@@]2([C@H](C[C@@]3([C@]4([C@@]2(C4)C1)CC[C@]5(C)[C@@]([C@@H](O)C[C@@]35C)([H])[C@]6(C)O[C@H](C(C)(C)O)CC6)[H])O[C@H]7[C@@H]([C@@H](O)[C@@H]([C@H](O7)CO)O)O)[H])O[C@H]8[C@@H]([C@H]([C@H](O)CO8)O)OC(=O)C	827.009	Astrasieversianin VIII	AYWNHWGQTMCQIV-PENCHUSISA-N	InChI=1S/C43H70O15/c1-20(45)54-32-28(48)22(47)18-53-36(32)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-35-31(51)30(50)29(49)24(17-44)56-35/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22+,23-,24+,25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,35+,36-,39+,40-,41+,42-,43+/m0/s1		chebi:22798		kegg	C17798;	;formula	C43H70O15;	;cas	91739-01-4	84676-89-1;	;pmid	26277443	24782060	23381847	25706566	25068786	23524573	26214884;	;knapsack	C00035247;	;reaxys	5722138
chebi:15786		chebi:20057	chebi:1532	chebi:11820		3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine		3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysin-N(6)-ium	InChI=1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7?,8-/m0/s1	3-Hydroxy-N6,N6,N6-trimethyl-L-lysine	205.27460	C9H21N2O3	ZRJHLGYVUCPZNH-MQWKRIRWSA-O	C[N+](C)(C)CCCC(O)[C@H](N)C(O)=O		chebi:17311	chebi:35267		kegg	C01259;	;formula	C9H21N2O3
chebi:77072				(S)-eperisone		SQUNAWUMZGQQJD-AWEZNQCLSA-N	C17H25NO	259.38650	(2S)-1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one	InChI=1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3/t14-/m0/s1	CCc1ccc(cc1)C(=O)[C@@H](C)CN1CCCCC1		chebi:77070		formula	C17H25NO
chebi:107081				N-(2-furanylmethyl)-5-(3-methoxyphenyl)-3-isoxazolecarboxamide		VLTZRGPEWQWHCK-UHFFFAOYSA-N	COC1=CC=CC(=C1)C2=CC(=NO2)C(=O)NCC3=CC=CO3	C16H14N2O4	298.294	InChI=1S/C16H14N2O4/c1-20-12-5-2-4-11(8-12)15-9-14(18-22-15)16(19)17-10-13-6-3-7-21-13/h2-9H,10H2,1H3,(H,17,19)		chebi:51683		lincs	LSM-18435;	;formula	C16H14N2O4
chebi:128571				(6R,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methoxyphenyl)phenyl]-4-[oxo(3-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		443.495	REQXYHQUJXPQQP-JBRSBNLGSA-N	COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CN=CC=C5	C26H25N3O4	InChI=1S/C26H25N3O4/c1-33-21-6-2-4-19(12-21)17-7-9-18(10-8-17)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)20-5-3-11-27-13-20/h2-13,22-23,25,30H,14-16H2,1H3/t22-,23+,25+/m0/s1				lincs	LSM-40125;	;formula	C26H25N3O4
chebi:62525				beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glc-ol		alpha-L-fucopyranosyl-(1->3)-[6-deoxy-alpha-L-fucopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-D-glucitol	beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-D-Glc-ol	C38H67NO29	LNDFH II-ol	WSQZVVCTPFVDCT-XCVMNONQSA-N	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-D-glucitol	InChI=1S/C38H67NO29/c1-9-18(48)22(52)25(55)35(59-9)64-29(12(46)4-40)30(13(47)5-41)65-38-28(58)33(21(51)15(7-43)62-38)68-34-17(39-11(3)45)32(67-37-27(57)24(54)20(50)14(6-42)61-37)31(16(8-44)63-34)66-36-26(56)23(53)19(49)10(2)60-36/h9-10,12-38,40-44,46-58H,4-8H2,1-3H3,(H,39,45)/t9-,10-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21-,22+,23+,24-,25-,26-,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-/m0/s1	C[C@@H]1O[C@@H](O[C@H]([C@@H](O)CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-fucosyl-(1->3)-[6-deoxy-alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)]-D-glucitol	alpha-L-Fucp-(1->3)-[6-deoxy-alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)]-D-Glc-ol	beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-D-glucitol	1001.92790		chebi:28349		pmid	2908539	2413844;	;formula	C38H67NO29;	;reaxys	6047277
chebi:123148				4-[(3,5-dimethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-1,2,3,10-tetrahydroacridine-9-carboxylic acid		C23H21NO5	BNKRYCNVTHOHAY-UHFFFAOYSA-N	COC1=CC(=CC2=C3C(=C(C4=CC=CC=C4N3)C(=O)O)CCC2)C=C(C1=O)OC	391.417	InChI=1S/C23H21NO5/c1-28-18-11-13(12-19(29-2)22(18)25)10-14-6-5-8-16-20(23(26)27)15-7-3-4-9-17(15)24-21(14)16/h3-4,7,9-12,24H,5-6,8H2,1-2H3,(H,26,27)				lincs	LSM-34590;	;formula	C23H21NO5
chebi:69985				Mammea C/BB, (-)-		400.50790	CCCCCc1cc(=O)oc2c(C(=O)[C@@H](C)CC)c(O)c(CC=C(C)C)c(O)c12	InChI=1S/C24H32O5/c1-6-8-9-10-16-13-18(25)29-24-19(16)22(27)17(12-11-14(3)4)23(28)20(24)21(26)15(5)7-2/h11,13,15,27-28H,6-10,12H2,1-5H3/t15-/m0/s1	(-)-7-dihydroxy-8-[(2S)-2-methylbutanoyl]-6-(3-methylbut-2-enyl)-4-pentylchromen-2-one	C24H32O5	HHPBGHOULCFTMR-HNNXBMFYSA-N				pmid	21214226;	;formula	C24H32O5
chebi:100376				2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-[[oxo(5-thiazolyl)methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		C21H23N3O6S	UYHAGXSFPLQSEJ-UKPHBRMFSA-N	InChI=1S/C21H23N3O6S/c1-24-15-5-4-13(8-19(25)28-2)30-17(15)10-29-16-6-3-12(7-14(16)21(24)27)23-20(26)18-9-22-11-31-18/h3,6-7,9,11,13,15,17H,4-5,8,10H2,1-2H3,(H,23,26)/t13-,15+,17-/m1/s1	445.491	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CN=CS4)CC(=O)OC				lincs	LSM-11751;	;formula	C21H23N3O6S
chebi:27809		chebi:6169	chebi:21213		L-4-hydroxyglutamic semialdehyde		InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1	(4R)-4-hydroxy-5-oxo-L-norvaline	C5H9NO4	(2S,4R)-2-amino-4-hydroxy-5-oxopentanoic acid	N[C@@H](C[C@@H](O)C=O)C(O)=O	XCXUZPXOFFRGGP-DMTCNVIQSA-N	4-amino-3,4-dideoxy-D-erythro-penturonic acid	147.12930		chebi:24313		beilstein	1706756;	;kegg	C05938;	;formula	C5H9NO4
chebi:94493				6-fluoro-1-(4-fluorophenyl)-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid		XBHBWNFJWIASRO-UHFFFAOYSA-N	InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)	385.365	C20H17F2N3O3	C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F				lincs	LSM-5263;	;formula	C20H17F2N3O3
chebi:117206				4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenoxy)-4-oxo-2-azetidinyl]benzoic acid methyl ester		NJTVDSRJSONYRA-UHFFFAOYSA-N	C28H29NO7	491.533	InChI=1S/C28H29NO7/c1-32-21-10-12-22(13-11-21)36-26-25(19-6-8-20(9-7-19)28(31)35-4)29(27(26)30)16-15-18-5-14-23(33-2)24(17-18)34-3/h5-14,17,25-26H,15-16H2,1-4H3	COC1=CC=C(C=C1)OC2C(N(C2=O)CCC3=CC(=C(C=C3)OC)OC)C4=CC=C(C=C4)C(=O)OC		chebi:50695		lincs	LSM-28655;	;formula	C28H29NO7
chebi:43585				N-(\{4-[(1R)-4-[(2R,4S,5S)-2,4-diamino-6-oxohexahydropyrimidin-5-yl]-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl\}carbonyl)-L-glutamic acid		N-{4-[(1R)-4-[(2R,4R,5S)-2,4-DIAMINO-6-OXOHEXAHYDROPYRIMIDIN-5-YL]-1-(2,2,2-TRIFLUORO-1,1-DIHYDROXYETHYL)BUTYL]BENZOYL}-D-GLUTAMIC ACID	549.49771	[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)c1c([H])c([H])c(c([H])c1[H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])[C@]([H])(N([H])[H])N([H])[C@]1([H])N([H])[H])C(O[H])(O[H])C(F)(F)F)C(=O)O[H]	InChI=1S/C22H30F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,12-14,16,20,29,37-38H,1-3,8-9,26-27H2,(H,28,33)(H,30,34)(H,31,32)(H,35,36)/t12-,13+,14-,16-,20+/m0/s1	C22H30F3N5O8	N-({4-[(1R)-4-[(2R,4S,5S)-2,4-diamino-6-oxohexahydropyrimidin-5-yl]-1-(2,2,2-trifluoro-1,1-dihydroxyethyl)butyl]phenyl}carbonyl)-L-glutamic acid	KOLDLUFBEMUZIM-SUZQFCGLSA-N		chebi:21650		pdbechem	KEU;	;formula	C22H30F3N5O8
chebi:34925				Piperocaine		YQKAVWCGQQXBGW-UHFFFAOYSA-N	C16H23NO2	Metycaine	261.360	InChI=1S/C16H23NO2/c1-14-8-5-6-11-17(14)12-7-13-19-16(18)15-9-3-2-4-10-15/h2-4,9-10,14H,5-8,11-13H2,1H3	Piperocaine	CC1CCCCN1CCCOC(=O)c1ccccc1		chebi:36054		cas	136-82-3;	;kegg	C14173;	;formula	C16H23NO2
chebi:9445				terazosin		COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1	terazosinum	terazosin	6,7-dimethoxy-2-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]quinazolin-4-amine	C19H25N5O4	terazosina	Terazosin	Terazosine	VCKUSRYTPJJLNI-UHFFFAOYSA-N	InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)	1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetrahydro-2-furanyl)carbonyl)piperazine	terazosine	387.43310				wikipedia	Terazosin;	;cas	63590-64-7;	;lincs	LSM-4997;	;kegg	C07127	D08569;	;formula	C19H25N5O4;	;drugbank	DB01162;	;beilstein	719452;	;patent	US4251532	DE2831112	US4026894	DE2646186
chebi:121666				2-butoxy-7-hydroxy-9-fluorenone		C17H16O3	CCCCOC1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)O	InChI=1S/C17H16O3/c1-2-3-8-20-12-5-7-14-13-6-4-11(18)9-15(13)17(19)16(14)10-12/h4-7,9-10,18H,2-3,8H2,1H3	YNIZLADPUYQUNC-UHFFFAOYSA-N	268.308				lincs	LSM-33109;	;formula	C17H16O3
chebi:78907				1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)(3-)		InChI=1S/C42H80O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43H,3-16,21-38H2,1-2H3,(H,49,50)(H2,46,47,48)/p-3/b19-17-,20-18-/t39-,40+/m0/s1	C42H77O13P2	PGP(18:1-(9Z)/18:1-(9Z))	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)(3-)	1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)	852.00210	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	FRKGQUQUVYQCIV-SQYFZQSCSA-K	(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl (2S)-2-hydroxy-3-(phosphonatooxy)propyl phosphate		chebi:60110		pmid	21730175;	;formula	C42H77O13P2
chebi:91060				phosphatidylethanolamine 20:5 zwitterion		phosphatidylethanolamine(20:5) zwitterion	C30H60NO8P	PE 20:5 zwitterion	PE(20:5) zwitterion	593.4057	[C@@H](COC(=O)*)(COP(OCC[NH3+])(=O)[O-])OC(=O)*		chebi:64612		formula	C30H60NO8P
chebi:94695				acetic acid [3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] ester		CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C	QGNJRVVDBSJHIZ-UHFFFAOYSA-N	C22H32O2	328.489	InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3				lincs	LSM-5736;	;formula	C22H32O2
chebi:113998				N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		535.632	C30H37N3O6	QMNGWUQFDFUPIZ-GNMOFYLKSA-N	InChI=1S/C30H37N3O6/c1-20-17-33(21(2)19-34)30(36)26-15-23(9-8-22-6-5-7-25(14-22)37-4)16-31-28(26)39-27(20)18-32(3)29(35)24-10-12-38-13-11-24/h5-7,14-16,20-21,24,27,34H,10-13,17-19H2,1-4H3/t20-,21-,27+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC(=CC=C3)OC)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO		chebi:51683		lincs	LSM-25430;	;formula	C30H37N3O6
chebi:117820				N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C31H45N3O5	539.707	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-33(4)5/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23-,24-,29+/m0/s1	ZJHDPNYYPDHDNF-HGPRPZRGSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-29269;	;formula	C31H45N3O5
chebi:128815				[(8S,9R,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		WJFNNSWULALGOK-OZNIXHKMSA-N	CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=CC(=C4)OC	C28H36N2O4S	InChI=1S/C28H36N2O4S/c1-21(2)8-6-9-22-12-14-23(15-13-22)28-26-19-29(16-4-5-17-30(26)27(28)20-31)35(32,33)25-11-7-10-24(18-25)34-3/h7,10-15,18,21,26-28,31H,4-5,8,16-17,19-20H2,1-3H3/t26-,27+,28-/m1/s1	496.664				lincs	LSM-40367;	;formula	C28H36N2O4S
chebi:72966				N-docosanoylsphingosine		622.06020	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCCCCC	N-behenoylsphingosine	N-(docosanoyl)ceramide	InChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,38-39,42-43H,3-32,34,36-37H2,1-2H3,(H,41,44)/b35-33+/t38-,39+/m0/s1	N-(docosanoyl)sphing-4-enine	N-docosanoylsphing-4-enine	Cer(d18:1/22:0)	Ceramide (d18:1/22:0)	C40H79NO3	KEPQASGDXIEOIL-GLQCRSEXSA-N	N-(docosanoyl)-sphing-4-enine	N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]docosanamide	C22 Cer		chebi:52639		hmdb	HMDB04952;	;reaxys	7317372;	;formula	C40H79NO3;	;lipid_maps_instance	LMSP02010008
chebi:88742				Gentisuric acid		2-[(2,5-dihydroxybenzoyl)amino]acetic acid	C1(C(NCC(O)=O)=O)=C(C=CC(=C1)O)O	2-[(2,5-dihydroxyphenyl)formamido]acetic acid	FBFATOOJCPDQOZ-UHFFFAOYSA-N	InChI=1S/C9H9NO5/c11-5-1-2-7(12)6(3-5)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14)	211.172	n-(2,5-dihydroxybenzoyl)glycine	C9H9NO5		chebi:16180		hmdb	HMDB59999;	;pmid	417892;	;formula	C9H9NO5
chebi:5381				glepidotin B		C20H20O5	ATJOIGKHVRPLSM-RBUKOAKNSA-N	(2R,3R)-3,5,7-trihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one	CC(C)=CCc1c(O)cc(O)c2C(=O)[C@H](O)[C@H](Oc12)c1ccccc1	340.36980	InChI=1S/C20H20O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,18-19,21-22,24H,9H2,1-2H3/t18-,19+/m0/s1		chebi:38739	chebi:48039		kegg	C09753;	;formula	C20H20O5;	;cas	87440-56-0;	;pmid	11524125;	;knapsack	C00008607;	;reaxys	8938106
chebi:2128				5-exo-Hydroxy-1,2-campholide		InChI=1S/C10H16O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6?,7-,10?/m1/s1	CLHVOQQIYBCJNZ-PRZNWYJVSA-N	C10H16O3	5-exo-Hydroxy-1,2-campholide	CC1(C)C2CC(=O)OC1(C)C[C@H]2O		chebi:25000		kegg	C03843;	;formula	C10H16O3
chebi:100903				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(4-oxanylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclopropylmethyl)acetamide		396.522	C1C[C@H]2[C@@H](COC[C@H](CN2CC3CCOCC3)O)O[C@H]1CC(=O)NCC4CC4	C21H36N2O5	NCINSYYDRJCYKJ-ZGXWSNOMSA-N	InChI=1S/C21H36N2O5/c24-17-12-23(11-16-5-7-26-8-6-16)19-4-3-18(28-20(19)14-27-13-17)9-21(25)22-10-15-1-2-15/h15-20,24H,1-14H2,(H,22,25)/t17-,18+,19-,20+/m0/s1				lincs	LSM-12277;	;formula	C21H36N2O5
chebi:97266				N-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-4-fluoro-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide		InChI=1S/C23H31F3N2O4S/c1-16(23(32-4)14-27(3)13-18-11-20(25)7-10-22(18)26)12-28(17(2)15-29)33(30,31)21-8-5-19(24)6-9-21/h5-11,16-17,23,29H,12-15H2,1-4H3/t16-,17+,23+/m0/s1	488.565	C23H31F3N2O4S	C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@@H](CN(C)CC2=C(C=CC(=C2)F)F)OC	HABLAPXLJDLSLY-YGKZAACZSA-N		chebi:35358		lincs	LSM-8645;	;formula	C23H31F3N2O4S
chebi:102535				LSM-13882		BFDAKIJRIQBPOO-BPHNFWMXSA-N	C1CC1CN2[C@@H]3CN4C(=CC=C(C4=O)C5=CN=CC=C5)[C@H]2[C@H]([C@@H]3CO)C(=O)NCC6=CC(=CC=C6)F	InChI=1S/C28H29FN4O3/c29-20-5-1-3-18(11-20)12-31-27(35)25-22(16-34)24-15-33-23(26(25)32(24)14-17-6-7-17)9-8-21(28(33)36)19-4-2-10-30-13-19/h1-5,8-11,13,17,22,24-26,34H,6-7,12,14-16H2,(H,31,35)/t22-,24-,25+,26+/m1/s1	488.554	C28H29FN4O3				lincs	LSM-13882;	;formula	C28H29FN4O3
chebi:42449				N-\{[4-(1,1-dioxido-3-oxo-2,3-dihydro-1,2-thiazol-5-yl)phenyl]acetyl\}-L-phenylalanyl-4-(1,1-dioxido-3-oxo-2,3-dihydro-1,2-thiazol-5-yl)-L-phenylalaninamide		UFODMKCMIALWNE-DQEYMECFSA-N	[H]N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])c1c([H])c([H])c(c([H])c1[H])C1=C([H])C(=O)N([H])S1(=O)=O)C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])c1c([H])c([H])c(c([H])c1[H])C1=C([H])C(=O)N([H])S1(=O)=O	691.73296	N-{[4-(1,1-dioxido-3-oxo-2,3-dihydroisothiazol-5-yl)phenyl]acetyl}-L-phenylalanyl-4-(1,1-dioxido-3-oxo-2,3-dihydroisothiazol-5-yl)-L-phenylalaninamide	C32H29N5O9S2	InChI=1S/C32H29N5O9S2/c33-31(41)24(14-20-6-10-22(11-7-20)26-17-29(39)36-47(26,43)44)35-32(42)25(15-19-4-2-1-3-5-19)34-28(38)16-21-8-12-23(13-9-21)27-18-30(40)37-48(27,45)46/h1-13,17-18,24-25H,14-16H2,(H2,33,41)(H,34,38)(H,35,42)(H,36,39)(H,37,40)/t24-,25-/m0/s1		chebi:46761	chebi:90852		pdbechem	F17;	;formula	C32H29N5O9S2
chebi:26213				porphyrinogen		InChI=1S/C20H20N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-8,21-24H,9-12H2	calix[4]pyrrole	C20H20N4	316.39976	VCRBUDCZLSQJPZ-UHFFFAOYSA-N	5,10,15,20,22,24-hexahydroporphyrin	C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc1[nH]5)[nH]4)[nH]3)[nH]2	porphyrinogen				beilstein	7545460;	;formula	C20H20N4
chebi:706				10-Hydroxymorroniside		C17H26O12	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](CO)OC(O)C[C@H]12	422.382	InChI=1S/C17H26O12/c1-25-15(24)7-5-26-16(11-6(7)2-10(20)27-8(11)3-18)29-17-14(23)13(22)12(21)9(4-19)28-17/h5-6,8-14,16-23H,2-4H2,1H3/t6-,8+,9-,10?,11+,12-,13+,14-,16+,17+/m1/s1	10-Hydroxymorroniside	LFIATFJGPFQPKL-YSPGLLNDSA-N				kegg	C11660;	;formula	C17H26O12
chebi:6996				Morfamquat		Morfamquat	539.495	C26H36N4O4.2Cl	LVPGGWVHPIAEMC-UHFFFAOYSA-L	InChI=1S/C26H36N4O4.2ClH/c1-19-15-33-16-20(2)29(19)25(31)13-27-9-5-23(6-10-27)24-7-11-28(12-8-24)14-26(32)30-21(3)17-34-18-22(30)4;;/h5-12,19-22H,13-18H2,1-4H3;2*1H/q+2;;/p-2	[Cl-].[Cl-].CC1COCC(C)N1C(=O)C[n+]1ccc(cc1)-c1cc[n+](CC(=O)N2C(C)COCC2C)cc1	Morfamquat dichloride				cas	4636-83-3;	;kegg	C11194;	;formula	C26H36N4O4.2Cl
chebi:50793				2-methyl-3-oxosuccinic acid		CC(C(O)=O)C(=O)C(O)=O	3-carboxy-2-oxobutanoic acid	InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)	CXJNNMFPXAHDPF-UHFFFAOYSA-N	2-methyl-3-oxobutanedioic acid	146.09814	C5H6O5		chebi:28383		beilstein	4966598;	;formula	C5H6O5
chebi:115637				2-[[3-oxo-2-[3-oxo-3-(4-phenyl-1-piperazinyl)propyl]-2H-imidazo[1,2-c]quinazolin-5-yl]thio]acetonitrile		MHVVVUUHOWVVLK-UHFFFAOYSA-N	C25H24N6O2S	472.564	C1CN(CCN1C2=CC=CC=C2)C(=O)CCC3C(=O)N4C(=N3)C5=CC=CC=C5N=C4SCC#N	InChI=1S/C25H24N6O2S/c26-12-17-34-25-28-20-9-5-4-8-19(20)23-27-21(24(33)31(23)25)10-11-22(32)30-15-13-29(14-16-30)18-6-2-1-3-7-18/h1-9,21H,10-11,13-17H2				lincs	LSM-27094;	;formula	C25H24N6O2S
chebi:110348				N-[(1R,3S,4aR,9aS)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		468.518	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC(=CC=C5)F	InChI=1S/C26H29FN2O5/c27-17-3-1-2-16(8-17)13-28-24(31)12-19-11-21-20-10-18(29-25(32)9-15-4-5-15)6-7-22(20)34-26(21)23(14-30)33-19/h1-3,6-8,10,15,19,21,23,26,30H,4-5,9,11-14H2,(H,28,31)(H,29,32)/t19-,21+,23+,26-/m0/s1	XOEUNFVLCGVFNC-RLCNXLTRSA-N	C26H29FN2O5				lincs	LSM-21797;	;formula	C26H29FN2O5
chebi:35924				peroxol		hydroperoxides	an hydroperoxide	peroxols	OO[*]	33.00670	organic hydroperoxides	HO2R				formula	HO2R
chebi:98582				3-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		455.548	C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C25H33N3O5/c1-16-13-26-17(2)15-33-22-10-9-19(12-21(22)25(30)28(3)14-23(16)32-5)27-24(29)18-7-6-8-20(11-18)31-4/h6-12,16-17,23,26H,13-15H2,1-5H3,(H,27,29)/t16-,17+,23+/m1/s1	OOHQDHOXZWVAAU-DGGJZMOXSA-N	C25H33N3O5		chebi:24995		lincs	LSM-9961;	;formula	C25H33N3O5
chebi:120904				3-ethyl-5-(1-ethyl-2-quinolinylidene)-2-sulfanylidene-4-thiazolidinone		MHMKWRMLSVEIRZ-UHFFFAOYSA-N	C16H16N2OS2	CCN1C(=C2C(=O)N(C(=S)S2)CC)C=CC3=CC=CC=C31	InChI=1S/C16H16N2OS2/c1-3-17-12-8-6-5-7-11(12)9-10-13(17)14-15(19)18(4-2)16(20)21-14/h5-10H,3-4H2,1-2H3	316.444				lincs	LSM-32347;	;formula	C16H16N2OS2
chebi:97023				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		NSEOCVGIAYKUAZ-ABSDTBQOSA-N	444.528	InChI=1S/C22H32N6O4/c1-16-11-28(17(2)14-29)21(30)5-4-10-27-12-19(24-25-27)15-32-20(16)13-26(3)22(31)18-6-8-23-9-7-18/h6-9,12,16-17,20,29H,4-5,10-11,13-15H2,1-3H3/t16-,17-,20+/m0/s1	C22H32N6O4	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3=CC=NC=C3)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8402;	;formula	C22H32N6O4
chebi:79541				3-Hydroxy-2-nitroestra-1,3,5(10)-trien-17-one		InChI=1S/C18H21NO4/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19(22)23)9-13(10)11/h8-9,11-12,14,20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1	CXYPVKBFRMXQDI-JPVZDGGYSA-N	2-Nitroestrone	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(cc34)[N+]([O-])=O)[C@@H]1CCC2=O	C18H21NO4	315.36360				kegg	C15018;	;formula	C18H21NO4
chebi:81530				Deoxyshikonin		C16H16O4	CC(C)=CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O	InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3	VOMDIEGPEURZJO-UHFFFAOYSA-N	272.29580		chebi:132157		kegg	C18133;	;formula	C16H16O4
chebi:126967				cyclopropyl-[(1R)-1-(hydroxymethyl)-7-methoxy-2-methyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		InChI=1S/C20H25N3O3/c1-22-9-20(10-23(11-20)19(25)12-3-4-12)17-14-6-5-13(26-2)7-15(14)21-18(17)16(22)8-24/h5-7,12,16,21,24H,3-4,8-11H2,1-2H3/t16-/m0/s1	IBTXVFHWOBHAIT-INIZCTEOSA-N	355.432	C20H25N3O3	CN1CC2(CN(C2)C(=O)C3CC3)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC				lincs	LSM-38530;	;formula	C20H25N3O3
chebi:5965				Iridodial glucoside		C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C	InChI=1S/C16H26O7/c1-7-3-4-9-8(2)6-21-15(11(7)9)23-16-14(20)13(19)12(18)10(5-17)22-16/h6-7,9-20H,3-5H2,1-2H3/t7-,9+,10+,11+,12+,13-,14+,15-,16-/m0/s1	Iridodial glucoside	UKWQRDBDDIGHEQ-MDHPXLNESA-N	C16H26O7	330.374				kegg	C11670;	;formula	C16H26O7
chebi:89006				DG(20:0/18:4(6Z,9Z,12Z,15Z)/0:0)		DAG(20:0/18:4n3)	Diacylglycerol	Diglyceride	Diacylglycerol(20:0/18:4w3)	(2S)-3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl icosanoate	645.009	DG(20:0/18:4)	KSANVGOMTZHSTR-HQGAHVAWSA-N	DAG(20:0/18:4)	InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,26,28,39,42H,3-5,7,9-11,13,15-17,19-20,22-25,27,29-38H2,1-2H3/b8-6-,14-12-,21-18-,28-26-/t39-/m0/s1	1-Arachidonyl-2-stearidonoyl-sn-glycerol	Diacylglycerol(20:0/18:4)	C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	DG(38:4)	DAG(38:4)	DAG(20:0/18:4w3)	Diacylglycerol(20:0/18:4n3)	C41H72O5	Diacylglycerol(38:4)	DG(20:0/18:4w3)	DG(20:0/18:4n3)		chebi:18035		hmdb	HMDB07367;	;pmid	20671299;	;formula	C41H72O5
chebi:79859				Cholesta-3,5-dien-7-one		InChI=1S/C27H42O/c1-18(2)9-8-10-19(3)21-12-13-22-25-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-24(25)28/h6,11,17-19,21-23,25H,7-10,12-16H2,1-5H3/t19-,21-,22+,23+,25?,26+,27-/m1/s1	TTXJJFWWNDJDNR-IUVLWAHFSA-N	C27H42O	382.62180	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3[C@H](CC[C@]12C)[C@@]1(C)CCC=CC1=CC3=O				cas	567-72-6;	;kegg	C15357;	;formula	C27H42O
chebi:124196				1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyanilino)-oxomethyl]amino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	555.667	QVUYTBQNGWGTGS-KYTVRQNUSA-N	InChI=1S/C29H41N5O6/c1-18(2)30-29(38)33(5)16-26-19(3)15-34(20(4)17-35)27(36)14-21-13-23(9-12-25(21)40-26)32-28(37)31-22-7-10-24(39-6)11-8-22/h7-13,18-20,26,35H,14-17H2,1-6H3,(H,30,38)(H2,31,32,37)/t19-,20-,26+/m1/s1	C29H41N5O6				lincs	LSM-35638;	;formula	C29H41N5O6
chebi:16584		chebi:6037	chebi:14473	chebi:24907		isopentenyl diphosphate		InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)	delta-3-Isopentenyl pyrophosphate	3-methylbut-3-en-1-yl trihydrogen diphosphate	IPP	Diphosphoric acid mono(3-methyl-3-butenyl) ester	Isopentenyl diphosphate	delta3-Isopentenyl diphosphate	NUHSROFQTUXZQQ-UHFFFAOYSA-N	Mono(3-methyl-3-butenyl) diphosphate	delta3-Methyl-3-butenyl diphosphate	3-methylbut-3-enyl phosphono hydrogen phosphate	246.09210	C5H12O7P2	Isopentenyl pyrophosphate	CC(=C)CCOP(O)(=O)OP(O)(O)=O	IPPP	delta3-isopentenyl diphosphate	3-Methyl-3-butenyl pyrophosphate		chebi:26250		wikipedia	Isopentenyl pyrophosphate;	;beilstein	1713792;	;pdbechem	IPE;	;kegg	C00129;	;formula	C5H12O7P2;	;lipid_maps_instance	LMPR01010008;	;cas	358-71-4;	;drugbank	DB04714;	;pmid	23000003	23747531	23872678	23543734	15450402	11278429	7584140	7753173;	;knapsack	C00000848
chebi:98383				3,5-dichloro-N-[(2R,3R)-4-[(4-fluorophenyl)carbamoyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzamide		InChI=1S/C24H30Cl2FN3O4/c1-15(12-30(16(2)14-31)24(33)28-21-7-5-20(27)6-8-21)22(34-4)13-29(3)23(32)17-9-18(25)11-19(26)10-17/h5-11,15-16,22,31H,12-14H2,1-4H3,(H,28,33)/t15-,16-,22+/m1/s1	C24H30Cl2FN3O4	C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)C(=O)C2=CC(=CC(=C2)Cl)Cl)OC	IBBRHRMMLVXSHB-MCFFVMPBSA-N	514.418				lincs	LSM-9762;	;formula	C24H30Cl2FN3O4
chebi:73372				Ala-Leu-Thr-Gln		CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(O)=O	A-L-T-Q	L-Ala-L-Leu-L-Thr-L-Gln	ALTQ	MLNSNVLOEIYJIU-ZUDIRPEPSA-N	InChI=1S/C18H33N5O7/c1-8(2)7-12(22-15(26)9(3)19)16(27)23-14(10(4)24)17(28)21-11(18(29)30)5-6-13(20)25/h8-12,14,24H,5-7,19H2,1-4H3,(H2,20,25)(H,21,28)(H,22,26)(H,23,27)(H,29,30)/t9-,10+,11-,12-,14-/m0/s1	C18H33N5O7	431.48390	L-alanyl-L-leucyl-L-threonyl-L-glutamine		chebi:48030		formula	C18H33N5O7
chebi:124645				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		540.675	C25H40N4O7S	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	InChI=1S/C25H40N4O7S/c1-18-15-29(19(2)17-30)25(32)14-20-13-21(26-24(31)7-8-28-9-11-35-12-10-28)5-6-22(20)36-23(18)16-27(3)37(4,33)34/h5-6,13,18-19,23,30H,7-12,14-17H2,1-4H3,(H,26,31)/t18-,19+,23-/m0/s1	BYWNQMINTGNSGE-YYDVJCTNSA-N				lincs	LSM-36087;	;formula	C25H40N4O7S
chebi:50422				5alpha-cyprinol		C27H48O5	[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(CO)CO	JNMALBXXJSWZQY-BBBUMGABSA-N	3alpha,7alpha,12alpha,26,27-pentahydroxy-5alpha-cholestane	5alpha-cholestane-3alpha,7alpha,12alpha,26,27-pentol	InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18-,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1	452.66702		chebi:50421		beilstein	9307028;	;cas	2952-70-7;	;kegg	C16890;	;formula	C27H48O5;	;lipid_maps_instance	LMST04030019
chebi:67013				methyl-branched fatty acid anion		methyl-branched fatty acid anions		chebi:58955		
chebi:92820				2,4-dimethyl-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-1,6-naphthyridin-5-one		CC1=CC(=NC2=C1C(=O)N(C=C2)CC(=O)N3CCN(CC3)C4=CC=CC=C4)C	C22H24N4O2	InChI=1S/C22H24N4O2/c1-16-14-17(2)23-19-8-9-26(22(28)21(16)19)15-20(27)25-12-10-24(11-13-25)18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3	376.452	QCKTXJMYYWWSQN-UHFFFAOYSA-N				lincs	LSM-3037;	;formula	C22H24N4O2
chebi:119552				4-[(4R,5S)-5-[[[(2-fluoroanilino)-oxomethyl]-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4F)[C@@H](C)CO	InChI=1S/C31H37FN4O6S/c1-20-17-36(21(2)19-37)43(40,41)29-15-14-24(22-10-12-23(13-11-22)30(38)34(3)4)16-27(29)42-28(20)18-35(5)31(39)33-26-9-7-6-8-25(26)32/h6-16,20-21,28,37H,17-19H2,1-5H3,(H,33,39)/t20-,21+,28-/m1/s1	CBIJUIOTIYQLMH-PHVLTXCSSA-N	C31H37FN4O6S	612.714				lincs	LSM-30999;	;formula	C31H37FN4O6S
chebi:119744				N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridinecarboxamide		523.646	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@H]1CN(C)C(=O)C4=CC=CC=N4)[C@@H](C)CO	C28H33N3O5S	UWPUNYQEQGJQBN-SWYRRKHMSA-N	InChI=1S/C28H33N3O5S/c1-19-9-5-6-10-23(19)22-12-13-27-25(15-22)36-26(17-30(4)28(33)24-11-7-8-14-29-24)20(2)16-31(21(3)18-32)37(27,34)35/h5-15,20-21,26,32H,16-18H2,1-4H3/t20-,21+,26+/m1/s1		chebi:25529		lincs	LSM-31188;	;formula	C28H33N3O5S
chebi:107512				N-(2,4-dimethoxyphenyl)-2-(1-pyrrolidinyl)-4-quinazolinamine		C20H22N4O2	COC1=CC(=C(C=C1)NC2=NC(=NC3=CC=CC=C32)N4CCCC4)OC	InChI=1S/C20H22N4O2/c1-25-14-9-10-17(18(13-14)26-2)21-19-15-7-3-4-8-16(15)22-20(23-19)24-11-5-6-12-24/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H,21,22,23)	ZIDQHHIURCUZOD-UHFFFAOYSA-N	350.415				lincs	LSM-18868;	;formula	C20H22N4O2
chebi:109600				N-(1,3-dimethyl-2-oxo-5-benzimidazolyl)-4-fluoro-3-methylbenzenesulfonamide		InChI=1S/C16H16FN3O3S/c1-10-8-12(5-6-13(10)17)24(22,23)18-11-4-7-14-15(9-11)20(3)16(21)19(14)2/h4-9,18H,1-3H3	349.382	C16H16FN3O3S	CC1=C(C=CC(=C1)S(=O)(=O)NC2=CC3=C(C=C2)N(C(=O)N3C)C)F	JUBCMJWXGXWPHB-UHFFFAOYSA-N		chebi:35358		lincs	LSM-21028;	;formula	C16H16FN3O3S
chebi:68723				mollicellin J		InChI=1S/C21H19ClO6/c1-9(2)5-6-12-10(3)19-15(7-14(12)24)27-20-13(8-23)18(25)17(22)11(4)16(20)21(26)28-19/h5,7-8,24-25H,6H2,1-4H3	NKSQSZYYPUIJDD-UHFFFAOYSA-N	C21H19ClO6	402.82500	CC(C)=CCc1c(O)cc2Oc3c(C=O)c(O)c(Cl)c(C)c3C(=O)Oc2c1C	2-chloro-3,7-dihydroxy-1,9-dimethyl-8-(3-methylbut-2-en-1-yl)-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-4-carbaldehyde		chebi:17478	chebi:75939		chemspider	24660781;	;pmid	19663417;	;formula	C21H19ClO6;	;reaxys	15754562
chebi:117357				2-[(1S,3R,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		InChI=1S/C27H27FN4O5/c28-21-3-1-2-4-22(21)32-27(35)31-17-5-6-23-19(11-17)20-12-18(36-24(15-33)26(20)37-23)13-25(34)30-14-16-7-9-29-10-8-16/h1-11,18,20,24,26,33H,12-15H2,(H,30,34)(H2,31,32,35)/t18-,20-,24+,26+/m1/s1	C27H27FN4O5	UYPIQWDIZXMNDJ-ODQDCYGBSA-N	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC5=CC=NC=C5	506.527				lincs	LSM-28806;	;formula	C27H27FN4O5
chebi:6807				methadone		C21H27NO	CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1	dl-Methadone	6-Dimethylamino-4,4-diphenyl-3-heptanone	methadonum	USSIQXCVUWKGNF-UHFFFAOYSA-N	InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3	(+-)-methadone	methadone	6-(dimethylamino)-4,4-diphenylheptan-3-one	309.44520		chebi:32876	chebi:17087		wikipedia	Methadone;	;cas	76-99-3;	;kegg	D08195	C07163;	;hmdb	HMDB14477;	;formula	C21H27NO;	;beilstein	3213669;	;drugbank	DB00333;	;pmid	24117196	24489693	24157336;	;reaxys	2221454
chebi:87123				tulipalin B		alpha-methylene-beta-hydroxy-gamma-butyrolactone	tulipalin B	114.09930	BFLSLERVRLOFCX-BYPYZUCNSA-N	InChI=1S/C5H6O3/c1-3-4(6)2-8-5(3)7/h4,6H,1-2H2/t4-/m0/s1	(+)-Tulipalin B	C5H6O3	2-methylene-3-hydroxy-gamma-butyrolactone	(4R)-4-hydroxy-3-methylideneoxolan-2-one	O[C@H]1COC(=O)C1=C		chebi:35681	chebi:51702	chebi:22950		metacyc	CPD-18287;	;cas	95529-89-8;	;knapsack	C00036320;	;formula	C5H6O3;	;pmid	25997073	24317075	25126881	19939419
chebi:38383				(E,Z,E)-octadeca-9,11,13-trienoic acid		CUXYLFPMQMFGPL-MRZTUZPCSA-N	t9,c11,t13-conjugated linolenic acid	9-trans,11-cis,13-trans-octadecatrienoic acid	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7-,10-9+	9t,11c,13t-CLN	(9E,11Z,13E)-9,11,13-octadecatrienoic acid	t9,c11,t13-linolenic acid	9t,11c,13t-conjugated linolenic acid	t9,c11,t13-CLN	9trans,11-cis,13trans-octadecatrienoic acid	(9E,11Z,13E)-octadeca-9,11,13-trienoic acid	octadeca-9t,11c,13t-trienoic acid	Octadeca-9t,11c,13t-triensaeure	CCCC\\C=C\\C=C/C=C/CCCCCCCC(O)=O	278.42960	(E,Z,E)-9,11,13-octadecatrienoic acid	C18:3 n-5 trans, 7 cis, 9 trans	C18H30O2	9t,11c,13t-CLnA	t9,c11,t13-CLnA	9t,11c,13t-linolenic acid		chebi:38382		cas	506-23-0;	;formula	C18H30O2
chebi:36326				octadecanoid		octadecanoids		chebi:27208		
chebi:86933				S b S r S		C33H40O13	CQPUHIMEOUJAQQ-UHFFFAOYSA-N	COC=1C=C(C=C(C1O)OC)C(C(CO)OC2=C(C=C(C=C2OC)C3C4COC(C5=CC(=C(C(=C5)OC)O)OC)C4CO3)OC)O	InChI=1S/C33H40O13/c1-38-21-7-16(8-22(39-2)29(21)36)28(35)27(13-34)46-33-25(42-5)11-18(12-26(33)43-6)32-20-15-44-31(19(20)14-45-32)17-9-23(40-3)30(37)24(10-17)41-4/h7-12,19-20,27-28,31-32,34-37H,13-15H2,1-6H3	644.2468913399999				formula	C33H40O13
chebi:73144				N-octadecanoylsphingosine 1-phosphate		C18 CerP	C36H72NO6P	N-octadecanoylsphing-4-enine 1-phosphate	N-stearoylsphing-4-enine 1-phosphate	N-stearoylsphingosine 1-phosphate	InChI=1S/C36H72NO6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38H,3-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42)/b31-29+/t34-,35+/m0/s1	ZQQLMECVOXKFJK-NXCSZAMKSA-N	645.93370	(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl dihydrogen phosphate	CerP(d18:1/18:0)	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(O)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC		chebi:16197		hmdb	HMDB10701;	;reaxys	15744539;	;formula	C36H72NO6P;	;lipid_maps_instance	LMSP02050004
chebi:78225				alkyl,acylglycero-3-phospho-L-serine(1-)		C6H11NO8PR2	monoalkylmonoacylglycero-3-phospho-L-serine	[NH3+][C@@H](COP([O-])(=O)OCC(CO[*])O[*])C([O-])=O		chebi:62643		formula	C6H11NO8PR2
chebi:84261				isobutyric acid anhydride		LSACYLWPPQLVSM-UHFFFAOYSA-N	isobutyric anhydride	158.19500	C8H14O3	2-methylpropanoic anhydride	CC(C)C(=O)OC(=O)C(C)C	InChI=1S/C8H14O3/c1-5(2)7(9)11-8(10)6(3)4/h5-6H,1-4H3				cas	97-72-3;	;reaxys	386267;	;formula	C8H14O3;	;pmid	25518943
chebi:29646				NAC-Diketide		CC(=O)NCCSC(=O)CC(=O)\\C=C\\c1ccc(O)cc1	NAC-Diketide	InChI=1S/C15H17NO4S/c1-11(17)16-8-9-21-15(20)10-14(19)7-4-12-2-5-13(18)6-3-12/h2-7,18H,8-10H2,1H3,(H,16,17)/b7-4+	LZTXIEWMBZRCDP-QPJJXVBHSA-N	C15H17NO4S		chebi:24689		kegg	C12089;	;formula	C15H17NO4S
chebi:17899		chebi:12262	chebi:58317	chebi:20800	chebi:2292		7alpha-hydroxycholest-4-en-3-one		7alpha-Hydroxy-4-cholesten-3-one	Cholest-4-en-7alpha-ol-3-one	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	400.63706	IOIZWEJGGCZDOL-RQDYSCIWSA-N	7alpha-Hydroxycholest-4-en-3-one	InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1	C27H44O2	7alpha-hydroxycholest-4-en-3-one		chebi:47788		cas	3862-25-7;	;kegg	C05455;	;formula	C27H44O2;	;lipid_maps_instance	LMST04030123
chebi:65533				3,15-di-O-propionylbruceolide		550.55170	InChI=1S/C27H34O12/c1-6-15(29)38-18-11(3)12-8-14-26-10-36-27(24(34)35-5,21(26)19(23(33)37-14)39-16(30)7-2)22(32)17(31)20(26)25(12,4)9-13(18)28/h12,14,17,19-22,31-32H,6-10H2,1-5H3/t12-,14+,17+,19+,20+,21+,22-,25-,26+,27+/m0/s1	C27H34O12	UBTDOTATRXDQMG-LBRZTRGYSA-N	methyl (11beta,12alpha,15beta)-11,12-dihydroxy-2,16-dioxo-3,15-bis(propanoyloxy)-13,20-epoxypicras-3-en-21-oate	CCC(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@]2([C@@H](O)[C@H](O)[C@@H]3[C@@]2(C)CC(=O)C(OC(=O)CC)=C(C)[C@@H]2C[C@H]4OC1=O)C(=O)OC		chebi:25248	chebi:33823	chebi:18946	chebi:36243	chebi:37407	chebi:51689		formula	C27H34O12
chebi:64839				1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate(2-)		InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/p-2/b18-17-/t35-/m1/s1	OPVZUEPSMJNLOM-QEJMHMKOSA-L	C37H69O8P	(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(hexadecanoyloxy)propyl phosphate	1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate	1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate	672.91270	(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(palmitoyloxy)propyl phosphate	[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	PA(16:0/18:1)	PA(16:0/18:1(9Z))		chebi:58608		reaxys	9313156;	;formula	C37H69O8P
chebi:109427				LSM-20825		QPILCAPDQVLDHF-UHFFFAOYSA-N	InChI=1S/C20H17N3O2S/c1-10-21-17-16-15(11-6-8-12(25-2)9-7-11)13-4-3-5-14(13)23-20(16)26-18(17)19(24)22-10/h6-9H,3-5H2,1-2H3,(H,21,22,24)	C20H17N3O2S	CC1=NC(=O)C2=C(N1)C3=C(C4=C(CCC4)N=C3S2)C5=CC=C(C=C5)OC	363.435				lincs	LSM-20825;	;formula	C20H17N3O2S
chebi:132689				phosphatidylglycerol O-36:1		Phosphatidylglycerol(O-36:1)	C42H81O9P	244.137	PG O-36:1	PG(O-36:1)	[C@](CO*)(O*)([H])COP(OCC(CO)O)(=O)O		chebi:132680		formula	C42H81O9P
chebi:130562				[(1R)-2-[(3-chlorophenyl)methyl]-7-methoxy-1'-methyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C25H30ClN3O2	CN1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC(=CC=C5)Cl	GZAKHEFEMXLGGD-QFIPXVFZSA-N	InChI=1S/C25H30ClN3O2/c1-28-10-8-25(9-11-28)16-29(14-17-4-3-5-18(26)12-17)22(15-30)24-23(25)20-7-6-19(31-2)13-21(20)27-24/h3-7,12-13,22,27,30H,8-11,14-16H2,1-2H3/t22-/m0/s1	439.978				lincs	LSM-42111;	;formula	C25H30ClN3O2
chebi:106352				N-[[(4S,5S)-8-(4-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)COC)[C@@H](C)CO	501.597	InChI=1S/C25H31N3O6S/c1-17-13-28(18(2)15-29)35(31,32)24-10-9-21(20-7-5-19(12-26)6-8-20)11-22(24)34-23(17)14-27(3)25(30)16-33-4/h5-11,17-18,23,29H,13-16H2,1-4H3/t17-,18-,23+/m0/s1	C25H31N3O6S	CUOJNPIZUFXRHX-IUKKYPGJSA-N		chebi:18379		lincs	LSM-17712;	;formula	C25H31N3O6S
chebi:81924				Fluxofenim		309.66900	C12H11ClF3NO3	FC(F)(F)C(=NOCC1OCCO1)c1ccc(Cl)cc1	InChI=1S/C12H11ClF3NO3/c13-9-3-1-8(2-4-9)11(12(14,15)16)17-20-7-10-18-5-6-19-10/h1-4,10H,5-7H2	UKSLKNUCVPZQCQ-UHFFFAOYSA-N				cas	88485-37-4;	;kegg	C18735;	;formula	C12H11ClF3NO3
chebi:28247		chebi:19133	chebi:737		11beta-hydroxyprogesterone		(11beta)-11-hydroxypregn-4-ene-3,20-dione	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O	C21H30O3	11beta-hydroxypregn-4-ene-3,20-dione	21-deoxycorticosterone	BFZHCUBIASXHPK-ATWVFEABSA-N	InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-,21+/m0/s1	11beta-Hydroxyprogesterone	330.46110				cas	600-57-7;	;kegg	C05498;	;hmdb	HMDB04031;	;formula	C21H30O3;	;lipid_maps_instance	LMST02030168;	;beilstein	2062114;	;pmid	13252188	3546944	1022526;	;reaxys	2062114
chebi:75651				procyanidin B1 3-O-gallate		(2R,2'R,3R,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3',5,5',7,7'-pentahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3-yl 3,4,5-trihydroxybenzoate	InChI=1S/C37H30O16/c38-16-9-23(44)29-28(10-16)51-34(14-2-4-19(40)22(43)6-14)36(53-37(50)15-7-25(46)32(49)26(47)8-15)31(29)30-24(45)12-20(41)17-11-27(48)33(52-35(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,27,31,33-34,36,38-49H,11H2/t27-,31+,33+,34+,36+/m0/s1	BXWABJPTCUDBMM-NNJCKQBNSA-N	C37H30O16	(-)-epicatechin-(4beta->8)-(+)-catechin-3-O-gallate	730.62450	O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1		chebi:37576		reaxys	4903057;	;formula	C37H30O16
chebi:70850				isoheptadecanoic acid		iso-C17:0	C17H34O2	15-methyl hexadecanoic acid	CC(C)CCCCCCCCCCCCCC(O)=O	270.45070	15-methylpalmitic acid	C17:0 (iso)	isomargaric acid	i-C17:0	InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)	i-17:0	i17:0	15-methyl palmitic acid	iso-margaric acid	15-methylhexadecanoic acid	IIUXHTGBZYEGHI-UHFFFAOYSA-N		chebi:15904	chebi:39417	chebi:62499		formula	C17H34O2;	;lipid_maps_instance	LMFA01020012;	;cas	1603-03-8;	;patent	US7109364	US2008214666	EP2143705;	;reaxys	1781002;	;pmid	18676815	15340492
chebi:115513				2-chloro-3-pyridinecarboxylic acid [2-(4-ethylphenyl)-2-oxoethyl] ester		CCC1=CC=C(C=C1)C(=O)COC(=O)C2=C(N=CC=C2)Cl	303.741	InChI=1S/C16H14ClNO3/c1-2-11-5-7-12(8-6-11)14(19)10-21-16(20)13-4-3-9-18-15(13)17/h3-9H,2,10H2,1H3	C16H14ClNO3	WIHTVZXBANYSJS-UHFFFAOYSA-N		chebi:76224		lincs	LSM-26970;	;formula	C16H14ClNO3
chebi:57665				neryl diphosphate(3-)		neryl diphosphate trianion	311.18530	CC(C)=CCC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O	InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7-	GVVPGTZRZFNKDS-YFHOEESVSA-K	neryl diphosphate	C10H17O7P2	(2Z)-3,7-dimethylocta-2,6-dien-1-yl diphosphate		chebi:37531		formula	C10H17O7P2
chebi:121167				1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethyl-2-pyrrolidinyl)methyl]-3-(2-methoxyphenyl)urea		C27H34N4O3	InChI=1S/C27H34N4O3/c1-5-30-14-8-9-22(30)17-31(27(33)28-23-10-6-7-11-24(23)34-4)16-21-15-20-13-12-18(2)19(3)25(20)29-26(21)32/h6-7,10-13,15,22H,5,8-9,14,16-17H2,1-4H3,(H,28,33)(H,29,32)	CCN1CCCC1CN(CC2=CC3=C(C(=C(C=C3)C)C)NC2=O)C(=O)NC4=CC=CC=C4OC	ZMHVUYNUULKBQA-UHFFFAOYSA-N	462.585				lincs	LSM-32610;	;formula	C27H34N4O3
chebi:126990				(6S,7S,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C26H29N3O4/c1-33-21-12-10-20(11-13-21)27-26(32)28-14-22-25(23(16-30)29(22)24(31)15-28)19-8-6-18(7-9-19)17-4-2-3-5-17/h4,6-13,22-23,25,30H,2-3,5,14-16H2,1H3,(H,27,32)/t22-,23-,25+/m1/s1	447.527	IPPKAUYPGZFFKS-OYRHQHFDSA-N	C26H29N3O4	COC1=CC=C(C=C1)NC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCC5				lincs	LSM-38553;	;formula	C26H29N3O4
chebi:78900				trypan blue sulfonic acid		3,3'-[(3,3'-dimethylbiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis(5-amino-4-hydroxynaphthalene-2,7-disulfonic acid)	trypan blue acid	Trypan blue free acid	872.87800	Cc1cc(ccc1\\N=N\\c1c(O)c2c(N)cc(cc2cc1S(O)(=O)=O)S(O)(=O)=O)-c1ccc(\\N=N\\c2c(O)c3c(N)cc(cc3cc2S(O)(=O)=O)S(O)(=O)=O)c(C)c1	InChI=1S/C34H28N6O14S4/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+	C34H28N6O14S4	ZBNARPCCDMHDDV-HVMBLDELSA-N		chebi:38210		wikipedia	Trypan_blue;	;cas	2538-83-2;	;formula	C34H28N6O14S4
chebi:17935		chebi:659	chebi:11268	chebi:25641		octanal		caprylic aldehyde	n-octyl aldehyde	C8H16O	NUJGJRNETVAIRJ-UHFFFAOYSA-N	C-8 aldehyde	1-Octaldehyde	octan-1-al	InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3	aldehyde C-8	octylaldehyde	CCCCCCCC=O	Kaprylaldehyd	1-Octanal	Octylaldehyd	Oktylaldehyd	n-octanal	n-caprylaldehyde	Oktanal	octanaldehyde	n-octylal	128.21200	Caprylaldehyd	n-octaldehyde	octanoic aldehyde	1-Octylaldehyde	1-Caprylaldehyde	octanal	caprylaldehyde		chebi:35746		wikipedia	Octanal;	;um-bbd_compid	c0046;	;pdbechem	OYA;	;kegg	C01545;	;formula	C8H16O;	;lipid_maps_instance	LMFA06000028;	;beilstein	1744086;	;patent	US2012164085;	;metacyc	CPD-371;	;knapsack	C00030880;	;reaxys	1744086;	;cas	124-13-0;	;hmdb	HMDB01140;	;gmelin	101464;	;pmid	24130214	24001856	24295708
chebi:109200				3-[1-(4-acetylphenyl)-5-thiophen-2-yl-2-pyrrolyl]propanoic acid		C19H17NO3S	339.410	InChI=1S/C19H17NO3S/c1-13(21)14-4-6-15(7-5-14)20-16(9-11-19(22)23)8-10-17(20)18-3-2-12-24-18/h2-8,10,12H,9,11H2,1H3,(H,22,23)	CC(=O)C1=CC=C(C=C1)N2C(=CC=C2C3=CC=CS3)CCC(=O)O	VXZLRFFNODAIOP-UHFFFAOYSA-N		chebi:76224		lincs	LSM-20597;	;formula	C19H17NO3S
chebi:73887				(7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-CoA		InChI=1S/C43H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1	SLYKKQSPRFJDAF-HVGANWHPSA-N	(7Z,10Z,13Z,16Z,19Z)-3-oxodocosapentaenoyl-coenzyme A	all-cis-3-oxodocosa-7,10,13,16,19-pentaenoyl-coenzyme A	all-cis-3-oxodocosa-7,10,13,16,19-pentaenoyl-CoA	C43H66N7O18P3S	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1094.00700		chebi:15489	chebi:51006	chebi:33184		metacyc	CPD-14423;	;formula	C43H66N7O18P3S
chebi:114992				1-thiophen-2-ylsulfonyl-4-piperidinecarboxylic acid 1,3-benzothiazol-2-ylmethyl ester		C1CN(CCC1C(=O)OCC2=NC3=CC=CC=C3S2)S(=O)(=O)C4=CC=CS4	CPHJAJTTZNNUSO-UHFFFAOYSA-N	422.545	C18H18N2O4S3	InChI=1S/C18H18N2O4S3/c21-18(24-12-16-19-14-4-1-2-5-15(14)26-16)13-7-9-20(10-8-13)27(22,23)17-6-3-11-25-17/h1-6,11,13H,7-10,12H2				lincs	LSM-26454;	;formula	C18H18N2O4S3
chebi:96953				(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		QAXWADXATYBNKX-NPPFBWRTSA-N	InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)5-4-10-31-13-21(28-29-31)16-35-22(17)14-30(3)12-19-6-8-20(9-7-19)24(25,26)27/h6-9,13,17-18,22,33H,4-5,10-12,14-16H2,1-3H3/t17-,18-,22+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)N=N2)[C@@H](C)CO	C24H34F3N5O3	497.555		chebi:24995		lincs	LSM-8332;	;formula	C24H34F3N5O3
chebi:31794				magnesium oxide		magnesia	Magnesium oxide	magnesium monoxide	40.304	magnesia usta	MgO				cas	1309-48-4;	;drugbank	DB01377;	;kegg	C12567	D01167;	;formula	MgO
chebi:72073				phosphatidylserine 38:2(1-)		C44H81NO10P	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS(38:2)	PS 38:2	815.0884	phosphatidylserine(38:2)		chebi:57262		formula	C44H81NO10P
chebi:119592				LSM-31038		C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC4=C(C=C3)OCO4)C=CC5=CC=CC=C5)[C@H](C)CO	InChI=1S/C31H33N3O6/c1-20-16-34(21(2)18-35)31(37)25-13-23(10-9-22-7-5-4-6-8-22)15-32-29(25)40-28(20)17-33(3)30(36)24-11-12-26-27(14-24)39-19-38-26/h4-15,20-21,28,35H,16-19H2,1-3H3/t20-,21-,28-/m1/s1	C31H33N3O6	LVQXARYEWHFWNX-UMQWNRPGSA-N	543.611				lincs	LSM-31038;	;formula	C31H33N3O6
chebi:5886				Imperialine		Cevan-6-one, 3,20-dihydroxy-, (3-beta,5-alpha,17-beta)-	InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,25-,26+,27-/m0/s1	C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O	Imperialine	IQDIERHFZVCNRZ-YUYPDVIUSA-N	Kashmirine	Peiminine	429.636	C27H43NO3				cas	61825-98-7;	;kegg	C10808;	;knapsack	C00002251;	;formula	C27H43NO3
chebi:9780				Turgorin		411.317	Turgorin	O[C@H]1[C@H](O)[C@@H](COS([O-])(=O)=O)O[C@@H](Oc2c(O)cc(cc2O)C(O)=O)[C@@H]1O	InChI=1S/C13H16O13S/c14-5-1-4(12(19)20)2-6(15)11(5)26-13-10(18)9(17)8(16)7(25-13)3-24-27(21,22)23/h1-2,7-10,13-18H,3H2,(H,19,20)(H,21,22,23)/p-1/t7-,8-,9+,10-,13+/m1/s1	C13H15O13S	PCNPDUJUHNLVNS-YANYRWCTSA-M		chebi:27115		cas	80220-30-0;	;kegg	C10837;	;knapsack	C00002679;	;formula	C13H15O13S
chebi:124675				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C28H40N4O4	InChI=1S/C28H40N4O4/c1-19(2)29-28(35)30-24-11-12-25-23(13-24)14-27(34)32(21(4)18-33)15-20(3)26(36-25)17-31(5)16-22-9-7-6-8-10-22/h6-13,19-21,26,33H,14-18H2,1-5H3,(H2,29,30,35)/t20-,21-,26-/m1/s1	496.643	ZPQZMRPPCAYKJS-IPVFLDMMSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC=CC=C3)[C@H](C)CO				lincs	LSM-36117;	;formula	C28H40N4O4
chebi:128726				1-[(1S,2aR,8bR)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone		C1[C@H]2[C@H]([C@H](N2S(=O)(=O)C3=CC=CC=C3)CO)C4=CC=CC=C4N1C(=O)CC5=CC=CC=C5	448.536	JVDZBXYYJOYVHG-JBRSBNLGSA-N	C25H24N2O4S	InChI=1S/C25H24N2O4S/c28-17-23-25-20-13-7-8-14-21(20)26(24(29)15-18-9-3-1-4-10-18)16-22(25)27(23)32(30,31)19-11-5-2-6-12-19/h1-14,22-23,25,28H,15-17H2/t22-,23+,25+/m0/s1				lincs	LSM-40280;	;formula	C25H24N2O4S
chebi:9024				santin		InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3	5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one	DWZAJFZEYZIHPO-UHFFFAOYSA-N	C18H16O7	344.31540	5,7-dihydroxy-3,6,4'-trimethoxy flavone	COc1ccc(cc1)-c1oc2cc(O)c(OC)c(O)c2c(=O)c1OC		chebi:27124		wikipedia	Santin_(flavonol);	;kegg	C10180;	;formula	C18H16O7;	;lipid_maps_instance	LMPK12112861;	;cas	27782-63-4;	;reaxys	1355698;	;knapsack	C00001096
chebi:63783				(R)-1-isopropyl-3,3,5-trimethyl-6-succinylindane		CC(C)[C@H]1CC(C)(C)c2cc(C)c(cc12)C(=O)CCC(O)=O	4-oxo-4-[(3R)-1,1,6-trimethyl-3-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]butanoic acid	302.40790	InChI=1S/C19H26O3/c1-11(2)15-10-19(4,5)16-8-12(3)13(9-14(15)16)17(20)6-7-18(21)22/h8-9,11,15H,6-7,10H2,1-5H3,(H,21,22)/t15-/m1/s1	C19H26O3	IFOMWRGNIWRMKJ-OAHLLOKOSA-N		chebi:35950		pmid	10525411;	;formula	C19H26O3
chebi:124882				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		C29H36F3N3O4	547.610	InChI=1S/C29H36F3N3O4/c1-18-14-35(19(2)17-36)27(37)13-22-12-24(33-28(38)21-6-7-21)10-11-25(22)39-26(18)16-34(3)15-20-4-8-23(9-5-20)29(30,31)32/h4-5,8-12,18-19,21,26,36H,6-7,13-17H2,1-3H3,(H,33,38)/t18-,19-,26-/m1/s1	VAUKKURHXVQXPV-LJKQEARRSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO				lincs	LSM-36324;	;formula	C29H36F3N3O4
chebi:77235				(21Z,24Z,27Z,30Z)-hexatriacontatetraenoate		PEMVOZOAPAFWKW-DOFZRALJSA-M	(21Z,24Z,27Z,30Z)-hexatriaconta-21,24,27,30-tetraenoate	C36H63O2	527.88480	all-cis-hexatriaconta-21,24,27,30-tetraenoate	(21Z,24Z,27Z,30Z)-hexatriacontatetraenoate	C36:4(omega-6)(1-)	InChI=1S/C36H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-35H2,1H3,(H,37,38)/p-1/b7-6-,10-9-,13-12-,16-15-	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCCC([O-])=O		chebi:76567	chebi:78089	chebi:58950		formula	C36H63O2
chebi:81993				Fenclorim		C10H6Cl2N2	NRFQZTCQAYEXEE-UHFFFAOYSA-N	225.07400	InChI=1S/C10H6Cl2N2/c11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7/h1-6H	Clc1cc(Cl)nc(n1)-c1ccccc1				cas	3740-92-9;	;kegg	C18832;	;formula	C10H6Cl2N2
chebi:26376				4-\{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino\}benzoate		Nc1nc(O)c2nc(CNc3ccc(cc3)C([O-])=O)cnc2n1	InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p-1	311.27578	C14H11N6O3	JOAQINSXLLMRCV-UHFFFAOYSA-M	4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate		chebi:38793	chebi:38796		beilstein	8512174;	;formula	C14H11N6O3
chebi:59170				betazole		JXDFEQONERDKSS-UHFFFAOYSA-N	InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)	betazole	111.14510	2-(1H-pyrazol-5-yl)ethanamine	2-(3-pyrazolyl)ethylamine	betazol	3-(2-aminoethyl)pyrazole	ametazole	NCCc1cc[nH]n1	2-(1H-pyrazol-3-yl)ethanamine	C5H9N3	1H-pyrazole-3-ethanamine	betazolum	3-(beta-aminoethyl)pyrazole				wikipedia	Betazole;	;beilstein	2013;	;lincs	LSM-5366;	;formula	C5H9N3;	;drugbank	DB00272;	;cas	105-20-4;	;patent	US2785177
chebi:6145				Kurchessine		C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C)N(C)C	Kurchessine	YTNIUPZRMQLHNV-XSIUSZODSA-N	C25H44N2	372.631	InChI=1S/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/t17-,19-,20-,21+,22-,23-,24-,25+/m0/s1				cas	6869-45-0;	;kegg	C10813;	;knapsack	C00002254;	;formula	C25H44N2
chebi:67836				ent-spathulenol		220.35050	C15H24O	FRMCCTDTYSRUBE-HYFYGGESSA-N	InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m1/s1	(1aS,4aS,7R,7aS,7bS)-1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulen-7-ol	[H][C@]12CC[C@@](C)(O)[C@]1([H])[C@]1([H])[C@]([H])(CCC2=C)C1(C)C				pmid	21561060	21384863;	;formula	C15H24O
chebi:32323				beta-D-glucuronamide		D-glucuronic amide	(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-carboxamide	193.15460	glucuriamide	VOIFKEWOFUNPBN-QIUUJYRFSA-N	beta-D-glucopyranuronamide	C6H11NO6	NC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C6H11NO6/c7-5(11)4-2(9)1(8)3(10)6(12)13-4/h1-4,6,8-10,12H,(H2,7,11)/t1-,2-,3+,4-,6+/m0/s1	D-Glucuronic acid amide	glucuronamide	Guronamin		chebi:29347		pmid	14236231;	;kegg	D01791;	;formula	C6H11NO6;	;cas	61914-43-0;	;metacyc	CPD0-1656;	;reaxys	1427738
chebi:128468				N-[[(3R,9S,10R)-16-(benzenesulfonamido)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	671.770	QYHFPUZBYVVXLB-RWJVBYDYSA-N	C32H44F3N3O7S	InChI=1S/C32H44F3N3O7S/c1-22-19-38(23(2)21-39)31(41)27-18-25(36-46(42,43)26-11-6-5-7-12-26)13-14-28(27)45-24(3)10-8-9-17-44-29(22)20-37(4)30(40)15-16-32(33,34)35/h5-7,11-14,18,22-24,29,36,39H,8-10,15-17,19-21H2,1-4H3/t22-,23-,24-,29-/m1/s1		chebi:24995		lincs	LSM-40022;	;formula	C32H44F3N3O7S
chebi:78887				tirapazamine		SR 4233	178.14810	Nc1n[n+]([O-])c2ccccc2[n+]1[O-]	SR-4233	1,2,4-benzotriazin-3-amine 1,4-dioxide	C7H6N4O2	ORYDPOVDJJZGHQ-UHFFFAOYSA-N	InChI=1S/C7H6N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4H,(H2,8,9)	3-Amino-1,2,4-benzotriazine 1,4-dioxide	tirapazamine				wikipedia	Tirapazamine;	;cas	27314-97-2;	;kegg	D06167;	;formula	C7H6N4O2;	;beilstein	179322;	;pmid	22531857	7954337	22946564	23888874	24362462	22666522	24529061	24395863	23033890	22331808;	;reaxys	179322
chebi:47142				N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]-2-[2-(3,4-dichlorophenyl)-5-[(1-methylethyl)amino]-6-oxopyrimidin-1(6H)-yl]acetamide		[H]\\N=C(/N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])n1c(nc([H])c(N([H])C([H])(C([H])([H])[H])C([H])([H])[H])c1=O)-c1c([H])c([H])c(Cl)c(Cl)c1[H])C(=O)c1nc([H])c([H])s1	LJLKTQRJOBRXIB-KRWDZBQOSA-N	2-(2-(3,4-DICHLOROPHENYL)-5-(ISOPROPYLAMINO)-6-OXOPYRIMIDIN-1(6H)-YL)-N-((S)-1-OXO-1-(THIAZOL-2-YL)-5-GUANIDINOPENTAN-2-YL)ACETAMIDE	InChI=1S/C24H28Cl2N8O3S/c1-13(2)32-18-11-31-21(14-5-6-15(25)16(26)10-14)34(23(18)37)12-19(35)33-17(4-3-7-30-24(27)28)20(36)22-29-8-9-38-22/h5-6,8-11,13,17,32H,3-4,7,12H2,1-2H3,(H,33,35)(H4,27,28,30)/t17-/m0/s1	N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]-2-[2-(3,4-dichlorophenyl)-5-[(1-methylethyl)amino]-6-oxopyrimidin-1(6H)-yl]acetamide	579.50264	C24H28Cl2N8O3S		chebi:23697		pdbechem	624;	;formula	C24H28Cl2N8O3S
chebi:118787				N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]ethyl]-3-(1-piperidinyl)propanamide		462.583	VIRGWJWOQCDSPY-BDTNDASRSA-N	InChI=1S/C24H38N4O5/c1-32-19-7-5-18(6-8-19)26-24(31)27-21-10-9-20(33-22(21)17-29)11-13-25-23(30)12-16-28-14-3-2-4-15-28/h5-8,20-22,29H,2-4,9-17H2,1H3,(H,25,30)(H2,26,27,31)/t20-,21+,22-/m0/s1	COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCNC(=O)CCN3CCCCC3	C24H38N4O5				lincs	LSM-30236;	;formula	C24H38N4O5
chebi:118037				[(2S,3S,6R)-3-amino-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-oxanyl]methanol		283.370	CN(C)CC1=CN(N=N1)CC[C@H]2CC[C@@H]([C@H](O2)CO)N	InChI=1S/C13H25N5O2/c1-17(2)7-10-8-18(16-15-10)6-5-11-3-4-12(14)13(9-19)20-11/h8,11-13,19H,3-7,9,14H2,1-2H3/t11-,12+,13-/m1/s1	RSSFQYFOHBQLRO-FRRDWIJNSA-N	C13H25N5O2				lincs	LSM-29486;	;formula	C13H25N5O2
chebi:121871				N-(2,5-dimethylphenyl)-2-[[3-(4-ethylphenoxy)-4-oxo-1-benzopyran-7-yl]oxy]acetamide		C27H25NO5	QOXYGLLNVGFXJW-UHFFFAOYSA-N	443.492	InChI=1S/C27H25NO5/c1-4-19-7-9-20(10-8-19)33-25-15-32-24-14-21(11-12-22(24)27(25)30)31-16-26(29)28-23-13-17(2)5-6-18(23)3/h5-15H,4,16H2,1-3H3,(H,28,29)	CCC1=CC=C(C=C1)OC2=COC3=C(C2=O)C=CC(=C3)OCC(=O)NC4=C(C=CC(=C4)C)C				lincs	LSM-33314;	;formula	C27H25NO5
chebi:3186				Broussonin C		CMOZGCJOTGLPKO-UHFFFAOYSA-N	CC(C)=CCc1cc(CCCc2ccc(O)cc2O)ccc1O	C20H24O3	312.404	Broussonin C	InChI=1S/C20H24O3/c1-14(2)6-8-17-12-15(7-11-19(17)22)4-3-5-16-9-10-18(21)13-20(16)23/h6-7,9-13,21-23H,3-5,8H2,1-2H3				cas	76045-49-3;	;kegg	C09524;	;knapsack	C00000944;	;formula	C20H24O3
chebi:86862				lignin cw compound-3049		KIDTVNDWSPDGSB-UHFFFAOYSA-N	282.074821816	C14H18O2S2	CCSC=1CC2=CC(=C(C=C2C1SCC)O)OC	InChI=1S/C14H18O2S2/c1-4-17-13-7-9-6-12(16-3)11(15)8-10(9)14(13)18-5-2/h6,8,15H,4-5,7H2,1-3H3		chebi:37910		formula	C14H18O2S2
chebi:68756				prochaetoglobosin IV		PWSKIZZFKXRQEB-HCRCFTMWSA-N	InChI=1S/C32H46N2O3/c1-19-10-5-8-15-27(35)32-24(13-9-11-20(2)16-19)29-31(4,37-29)21(3)28(32)26(34-30(32)36)17-22-18-33-25-14-7-6-12-23(22)25/h8-9,13,15-16,20-26,28-29,33H,5-7,10-12,14,17-18H2,1-4H3,(H,34,36)/b13-9+,15-8+,19-16-/t20?,21-,22?,23?,24?,25?,26-,28-,29-,31+,32+/m0/s1	506.71920	C32H46N2O3	[H]C1C([H])C([H])C2C(C1[H])N([H])C([H])C2C([H])([H])[C@]1([H])N([H])C(=O)[C@@]23C(=O)\\C([H])=C([H])\\C([H])C([H])([H])\\C(=C([H])/C([H])(C([H])([H])[H])C([H])([H])\\C([H])=C([H])\\C2([H])[C@]2([H])O[C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]13[H])C([H])([H])[H]				chemspider	8159626;	;ctx	c6151;	;formula	C32H46N2O3
chebi:74905				1,2-dioleoyl-sn-glycero-3-phospho-L-serine(1-)		787.03520	1-C18:1(omega-9)-2-C18:1(omega-9)-phosphatidylserine(1-)	1,2-di-(9Z)-octadecenoyl-sn-glycero-3-phospho-L-serine	InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b19-17-,20-18-/t38-,39+/m1/s1	(2S,8R,19Z)-2-azaniumyl-8-[(9Z)-octadec-9-enoyloxy]-5-oxido-11-oxo-4,6,10-trioxa-5-phosphaoctacos-19-en-1-oate 5-oxide	WTBFLCSPLLEDEM-JIDRGYQWSA-M	C42H77NO10P	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1-(9Z)-octadecenoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phospho-L-serine(1-)		chebi:72066		formula	C42H77NO10P
chebi:62207				3-methyl-9H-xanthine		2-oxo-3-methylhypoxanthine	3-methyl-3,7(9)-dihydro-purine-2,6-dione	C6H6N4O2	3,9-dihydro-3-methyl-1H-purine-2,6-dione	3-methyl-3,9-dihydro-1H-purine-2,6-dione	3-Methylxanthine	3 MX	GMSNIKWWOQHZGF-UHFFFAOYSA-N	Cn1c2[nH]cnc2c(=O)[nH]c1=O	3-methyl-3,9-dihydro-2H,6H-purine-2,6-dione	InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)	166.13740				kegg	C16357;	;formula	C6H6N4O2;	;cas	1076-22-8;	;reaxys	612099;	;pmid	2576447	7503772	8641328	10579878	7632164	11465391	1676739;	;metacyc	RXN-11546
chebi:15523		chebi:5330	chebi:14298	chebi:24222		cis-geranoyl-CoA		InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-13+/t20-,24-,25-,26+,30-/m1/s1	917.75296	CC(C)=CCC\\C(C)=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	Z-geranoyl-CoA	cis-Geranyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[((2Z)-3,7-dimethylocta-2,5-dienoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	FWLPCGPDGSQPGT-WJGFBNMQSA-N	C31H50N7O17P3S	Geranoyl-CoA		chebi:27803		kegg	C01920;	;formula	C31H50N7O17P3S
chebi:59347				alpha-D-Kdo-(2->4)-alpha-D-Ko		4-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-D-glycero-alpha-D-talo-oct-2-ulopyranosonic acid	Kdo(2-4)Ko	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-D-glycero-alpha-D-talo-oct-2-ulopyranosonic acid	[H][C@@]1(O[C@](O)([C@@H](O)[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO	InChI=1S/C16H26O16/c17-2-5(20)9-7(22)4(19)1-15(30-9,13(25)26)31-11-8(23)10(6(21)3-18)32-16(29,12(11)24)14(27)28/h4-12,17-24,29H,1-3H2,(H,25,26)(H,27,28)/t4-,5-,6-,7-,8+,9-,10-,11+,12+,15+,16-/m1/s1	Kdo(2->4)Ko	OUFBUVNSKCQBDP-XWYUPUFCSA-N	474.36800	C16H26O16				pmid	12537694;	;formula	C16H26O16
chebi:73166				DAS734		DAS-734	InChI=1S/C13H14ClN3O2/c1-8(2)17-13(9-3-5-10(14)6-4-9)15-11(16-17)7-12(18)19/h3-6,8H,7H2,1-2H3,(H,18,19)	[5-(4-chlorophenyl)-1-isopropyl-1H-1,2,4-triazol-3-yl]acetic acid	CC(C)n1nc(CC(O)=O)nc1-c1ccc(Cl)cc1	279.72200	AINWLLILXDVSIT-UHFFFAOYSA-N	C13H14ClN3O2		chebi:25384		pmid	17616508;	;formula	C13H14ClN3O2
chebi:126455				N-(2-aminophenyl)-4-[[[(2R,3S)-9-[[cyclohexyl(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		655.828	CMTIPOGQFXEGCZ-XUKQSAIQSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@H](C)CO	InChI=1S/C38H49N5O5/c1-25-21-43(26(2)24-44)36(45)20-30-19-31(40-37(46)28-9-5-4-6-10-28)17-18-34(30)48-35(25)23-42(3)22-27-13-15-29(16-14-27)38(47)41-33-12-8-7-11-32(33)39/h7-8,11-19,25-26,28,35,44H,4-6,9-10,20-24,39H2,1-3H3,(H,40,46)(H,41,47)/t25-,26+,35-/m0/s1	C38H49N5O5		chebi:22702		lincs	LSM-38019;	;formula	C38H49N5O5
chebi:69622				Hypocrellol A		456.70030	KDYOPGCGQCXINZ-ASSAYMTPSA-N	[H][C@@]1(CC[C@@H](OC1)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C	InChI=1S/C30H48O3/c1-26(2)23-10-9-22-21(28(23,5)15-14-24(26)31)13-17-29(6)20(12-16-30(22,29)7)19-8-11-25(33-18-19)27(3,4)32/h9,13,19-20,23-25,31-32H,8,10-12,14-18H2,1-7H3/t19-,20+,23-,24-,25+,28+,29+,30-/m0/s1	C30H48O3				pmid	21995505;	;formula	C30H48O3
chebi:121852				N-[(2,4-dimethylphenyl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide		301.381	C18H23NO3	InChI=1S/C18H23NO3/c1-12-5-6-14(13(2)9-12)11-19-17(21)15-10-16(20)22-18(15)7-3-4-8-18/h5-6,9,15H,3-4,7-8,10-11H2,1-2H3,(H,19,21)	CC1=CC(=C(C=C1)CNC(=O)C2CC(=O)OC23CCCC3)C	YZEWZYRHCLYJCO-UHFFFAOYSA-N				lincs	LSM-33295;	;formula	C18H23NO3
chebi:46912				ornithinium(1+)		ornithinium	C5H13N2O2	ornithine monocation	[NH3+]CCCC([NH3+])C([O-])=O	ornithinium(1+)	2,5-diammoniopentanoate	133.16900	AHLPHDHHMVZTML-UHFFFAOYSA-O	InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1				formula	C5H13N2O2
chebi:120215				3,5-dichloro-N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]ethyl]benzamide		InChI=1S/C23H27Cl2N3O5/c1-32-18-4-2-17(3-5-18)27-23(31)28-20-7-6-19(33-21(20)13-29)8-9-26-22(30)14-10-15(24)12-16(25)11-14/h2-5,10-12,19-21,29H,6-9,13H2,1H3,(H,26,30)(H2,27,28,31)/t19-,20-,21-/m0/s1	C23H27Cl2N3O5	496.384	YKQIDJUJSSSEIT-ACRUOGEOSA-N	COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCNC(=O)C3=CC(=CC(=C3)Cl)Cl				lincs	LSM-31658;	;formula	C23H27Cl2N3O5
chebi:49260				4-(L-gamma-glutamylamino)butanoic acid		4-(L-glutam-5-ylamino)butanoic acid	gamma-L-Glu-gamma-abu	C9H16N2O5	gamma-L-Glutamyl-gamma-aminobutyric acid	232.23370	MKYPKZSGLSOGLL-LURJTMIESA-N	N(5)-(3-carboxypropyl)-L-glutamine	Glutamylgaba	N[C@@H](CCC(=O)NCCCC(O)=O)C(O)=O	InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1	4-(L-gamma-glutamylamino)butanoic acid	gamma-glutamyl-GABA	gamma-Glutamyl-GABA	gamma Glutamyl GABA	Glugaba	4-(Glutamylamino)butanoate		chebi:36164		beilstein	2418119;	;cas	5105-96-4;	;kegg	C15767;	;formula	C9H16N2O5
chebi:102058				2-[(2R,4aS,12aR)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide		C30H32FN3O7S	MRUYUJCJGOFQDV-PWMMPXSUSA-N	InChI=1S/C30H32FN3O7S/c1-34-25-12-11-22(16-29(35)32-17-19-6-5-7-21(14-19)39-2)41-27(25)18-40-26-13-10-20(15-23(26)30(34)36)33-42(37,38)28-9-4-3-8-24(28)31/h3-10,13-15,22,25,27,33H,11-12,16-18H2,1-2H3,(H,32,35)/t22-,25+,27+/m1/s1	597.657	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC(=CC=C5)OC		chebi:35358		lincs	LSM-13418;	;formula	C30H32FN3O7S
chebi:28312		chebi:23112	chebi:3615		chlorhexidine gluconate		chlorhexidine di-D-gluconate	C22H30Cl2N10.2C6H12O7	N',N'''''-hexane-1,6-diylbis[N-(4-chlorophenyl)(imidodicarbonimidic diamide)]--D-gluconic acid (1/2)	YZIYKJHYYHPJIB-UUPCJSQJSA-N	Hibiclens	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1	chlorhexidine digluconate	C34H54Cl2N10O14	chlorhexidine gluconate	InChI=1S/C22H30Cl2N10.2C6H12O7/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1	1,1'-hexamethylene bis(5-(p-chlorophenyl)biguanide), digluconate	Peridex	chlorhexidine D-digluconate	897.75696		chebi:20984		cas	18472-51-0;	;beilstein	4348068;	;kegg	D00858;	;formula	C22H30Cl2N10.2C6H12O7	C34H54Cl2N10O14
chebi:102245				2-[(3S,6aS,8S,10aS)-1-[1,3-benzodioxol-5-yl(oxo)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclopentylacetamide		InChI=1S/C24H32N2O7/c27-17-11-26(24(29)15-5-8-20-21(9-15)32-14-31-20)19-7-6-18(33-22(19)13-30-12-17)10-23(28)25-16-3-1-2-4-16/h5,8-9,16-19,22,27H,1-4,6-7,10-14H2,(H,25,28)/t17-,18-,19-,22+/m0/s1	C24H32N2O7	JZHWTQAESVMWQB-ZVVDCOBXSA-N	C1CCC(C1)NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)C4=CC5=C(C=C4)OCO5)O	460.521				lincs	LSM-13601;	;formula	C24H32N2O7
chebi:88591				3-Hexenyl salicylic acid		3-Hexenyl salicylate	220.265	C13H16O3	(3E)-hex-3-en-1-yl 2-hydroxybenzoate	CC/C(=C(/CCOC(C1=CC=CC=C1O)=O)\\[H])/[H]	IEPWIPZLLIOZLU-ONEGZZNKSA-N	InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3+		chebi:36054		hmdb	HMDB61823;	;pmid	23888161	23781224	23698768	21078181	24421258	23681010	19568812	23999587	21747702	20969806	24155960;	;formula	C13H16O3
chebi:125264				(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxyethyl)-1-triazolyl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxo-1-benzo[cd]indolyl)-1-prop-2-enyl-2-spiro[indole-3,2'-oxolane]one		GXOHVFDPSWVPKP-DBELEVBLSA-N	C[C@@H]1[C@H]([C@@H](O[C@]12C3=C(C=CC(=C3)N4C5=CC=CC6=C5C(=CC=C6)C4=O)N(C2=O)CC=C)CCN7C=C(N=N7)CCO)[Si](C)(C)C8=CC=C(C=C8)OC	C41H43N5O5Si	InChI=1S/C41H43N5O5Si/c1-6-21-45-34-18-13-29(46-35-12-8-10-27-9-7-11-32(37(27)35)39(46)48)24-33(34)41(40(45)49)26(2)38(52(4,5)31-16-14-30(50-3)15-17-31)36(51-41)19-22-44-25-28(20-23-47)42-43-44/h6-18,24-26,36,38,47H,1,19-23H2,2-5H3/t26-,36+,38-,41+/m1/s1	713.898				lincs	LSM-36734;	;formula	C41H43N5O5Si
chebi:99629				N-[(2R)-1-hydroxypropan-2-yl]-N-[(2S,3R)-3-methoxy-2-methyl-4-[methyl(2-thiazolylmethyl)amino]butyl]-4-methylbenzenesulfonamide		APKXKRHWPGHKNH-NSHGMRRFSA-N	455.637	InChI=1S/C21H33N3O4S2/c1-16-6-8-19(9-7-16)30(26,27)24(18(3)15-25)12-17(2)20(28-5)13-23(4)14-21-22-10-11-29-21/h6-11,17-18,20,25H,12-15H2,1-5H3/t17-,18+,20-/m0/s1	C21H33N3O4S2	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H](C)[C@H](CN(C)CC2=NC=CS2)OC)[C@H](C)CO		chebi:35358		lincs	LSM-11008;	;formula	C21H33N3O4S2
chebi:87419				isoamyl propanoate		isopentyl propanoate	isopentyl propionate	144.21140	CCC(=O)OCCC(C)C	C8H16O2	3-methylbutyl propionate	InChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3	3-methylbutyl propanoate	XAOGXQMKWQFZEM-UHFFFAOYSA-N		chebi:36243		cas	105-68-0;	;hmdb	HMDB34164;	;reaxys	1747359;	;formula	C8H16O2
chebi:121308				2-amino-5-(1-benzotriazolyl)-6-methyl-4-phenyl-4H-pyran-3-carbonitrile		CC1=C(C(C(=C(O1)N)C#N)C2=CC=CC=C2)N3C4=CC=CC=C4N=N3	KCHZSQYIEAAJMH-UHFFFAOYSA-N	329.356	InChI=1S/C19H15N5O/c1-12-18(24-16-10-6-5-9-15(16)22-23-24)17(13-7-3-2-4-8-13)14(11-20)19(21)25-12/h2-10,17H,21H2,1H3	C19H15N5O				lincs	LSM-32751;	;formula	C19H15N5O
chebi:3846				Compound IV		Disoxaril	C20H26N2O3	Cc1cc(CCCCCCCOc2ccc(cc2)C2=NCCO2)on1	342.433	Compound IV	5-(7-(4-(4,5-Dihydro-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole	InChI=1S/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3	FKLJPTJMIBLJAV-UHFFFAOYSA-N		chebi:35618		pdbechem	W71;	;kegg	D03874	C06496;	;formula	C20H26N2O3
chebi:49057				(all-E)-deca-2,4,6,8-tetraenedioic acid		InChI=1S/C10H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H,(H,11,12)(H,13,14)/b3-1+,4-2+,7-5+,8-6+	C10H10O4	OC(=O)\\C=C\\C=C\\C=C\\C=C\\C(O)=O	QHYKVJVPIJCRRT-QEQQUMNJSA-N	194.18400	(all-trans)-deca-2,4,6,8-tetraenedioic acid	(2E,4E,6E,8E)-deca-2,4,6,8-tetraenedioic acid		chebi:48542		beilstein	1706922;	;formula	C10H10O4;	;lipid_maps_instance	LMFA01170005
chebi:105299				(2R,3R)-4,5-bis(phenylhydrazinylidene)pentane-1,2,3-triol		C17H20N4O3	C1=CC=C(C=C1)NN=CC(=NNC2=CC=CC=C2)[C@H]([C@@H](CO)O)O	InChI=1S/C17H20N4O3/c22-12-16(23)17(24)15(21-20-14-9-5-2-6-10-14)11-18-19-13-7-3-1-4-8-13/h1-11,16-17,19-20,22-24H,12H2/t16-,17-/m1/s1	328.366	IKUNLGFTFBMATL-IAGOWNOFSA-N				lincs	LSM-16662;	;formula	C17H20N4O3
chebi:19855				3'-phospho-L-histidine		histidine-N3'-phosphate	pros-phosphohistidine	pi-phosphohistidine	histidine-1-phosphate [misnomer]	(S)-2-amino-3-(3-phosphono-imidazol-4-yl)propanoic acid	3'-phospho-L-histidine		chebi:26048		formula	
chebi:92052				2-[[cyclohexyl(oxo)methyl]amino]acetic acid [2-(2-chloroanilino)-2-oxoethyl] ester		352.813	InChI=1S/C17H21ClN2O4/c18-13-8-4-5-9-14(13)20-15(21)11-24-16(22)10-19-17(23)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,19,23)(H,20,21)	RULALXOMQARGQG-UHFFFAOYSA-N	C1CCC(CC1)C(=O)NCC(=O)OCC(=O)NC2=CC=CC=C2Cl	C17H21ClN2O4		chebi:23643		lincs	LSM-2039;	;formula	C17H21ClN2O4
chebi:85782				heptachlorobiphenyl		heptachlorobiphenyls	C12H3Cl7	heptachloro-1,1'-biphenyl	395.32300				formula	C12H3Cl7
chebi:97566				1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C26H36F3N5O5/c1-15-12-34(10-9-26(27,28)29)16(2)14-38-21-8-7-19(11-20(21)24(35)33(5)13-22(15)37-6)30-25(36)31-23-17(3)32-39-18(23)4/h7-8,11,15-16,22H,9-10,12-14H2,1-6H3,(H2,30,31,36)/t15-,16+,22+/m1/s1	PCJFVZCPKBPEAR-VVBPWWLESA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	555.591	C26H36F3N5O5		chebi:24995		lincs	LSM-8945;	;formula	C26H36F3N5O5
chebi:125972				(2S)-2-[(4S,5S)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C27H33N3O4S/c1-20-16-30(21(2)19-31)35(32,33)27-10-9-24(23-11-13-28-14-12-23)15-25(27)34-26(20)18-29(3)17-22-7-5-4-6-8-22/h4-15,20-21,26,31H,16-19H2,1-3H3/t20-,21-,26+/m0/s1	495.636	C27H33N3O4S	MAQXNBBOUPRBOV-ISJBWFOZSA-N				lincs	LSM-37539;	;formula	C27H33N3O4S
chebi:130704				(1R)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(1-oxobutyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C27H31FN4O4/c1-4-6-23(34)31-14-27(15-31)16-32(26(35)29-18-8-5-7-17(28)11-18)22(13-33)25-24(27)20-10-9-19(36-3)12-21(20)30(25)2/h5,7-12,22,33H,4,6,13-16H2,1-3H3,(H,29,35)/t22-/m0/s1	C27H31FN4O4	CCCC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)NC5=CC(=CC=C5)F	494.559	UUOQJBGZVSDHFR-QFIPXVFZSA-N				lincs	LSM-42253;	;formula	C27H31FN4O4
chebi:100731				(2S,3S,4R)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		InChI=1S/C18H15FN2O2/c19-14-9-5-4-8-13(14)18(23)21-15(10-20)17(16(21)11-22)12-6-2-1-3-7-12/h1-9,15-17,22H,11H2/t15-,16+,17+/m1/s1	BPKNALSRVQDTLI-IKGGRYGDSA-N	C18H15FN2O2	C1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2C#N)C(=O)C3=CC=CC=C3F)CO	310.323				lincs	LSM-12105;	;formula	C18H15FN2O2
chebi:99275				3-chloro-N-[(2R,3R)-4-[(4-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@H](CN(C)S(=O)(=O)C2=CC(=CC=C2)Cl)OC	C22H30Cl2N2O6S2	InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)20-10-8-18(23)9-11-20)22(32-4)14-25(3)33(28,29)21-7-5-6-19(24)12-21/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17+,22+/m1/s1	553.522	ZQAIRSWGSLNDJM-JLHGSKIFSA-N		chebi:35358		lincs	LSM-10654;	;formula	C22H30Cl2N2O6S2
chebi:94473				3-(4-hydroxy-3,5-diiodophenyl)propanoic acid		C1=C(C=C(C(=C1I)O)I)CCC(=O)O	417.967	InChI=1S/C9H8I2O3/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h3-4,14H,1-2H2,(H,12,13)	C9H8I2O3	REWXSFYNOFYMNX-UHFFFAOYSA-N		chebi:25384		lincs	LSM-5224;	;formula	C9H8I2O3
chebi:113340				(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C23H35N5O3	429.557	AIVZVDBTBOXKNA-CNNODRBYSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3)N=N2)[C@@H](C)CO	InChI=1S/C23H35N5O3/c1-18-12-28(19(2)16-29)23(30)10-7-11-27-14-21(24-25-27)17-31-22(18)15-26(3)13-20-8-5-4-6-9-20/h4-6,8-9,14,18-19,22,29H,7,10-13,15-17H2,1-3H3/t18-,19-,22+/m0/s1		chebi:24995		lincs	LSM-24751;	;formula	C23H35N5O3
chebi:106147				LSM-17508		NLMWZCLTQNAKQL-LZJOCLMNSA-N	C23H30N4O5S	474.575	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@H](C)CO	InChI=1S/C23H30N4O5S/c1-5-6-18-7-8-22-20(11-18)32-21(14-26(4)23(29)19-12-24-9-10-25-19)16(2)13-27(17(3)15-28)33(22,30)31/h5-12,16-17,21,28H,13-15H2,1-4H3/t16-,17-,21+/m1/s1		chebi:37622		lincs	LSM-17508;	;formula	C23H30N4O5S
chebi:104649				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C29H41N3O5	InChI=1S/C29H41N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,33H,8-10,15,17-19H2,1-4H3,(H,31,34)/t20-,21+,22+,27+/m0/s1	AOLQWFIMADKXQA-HRGDABNKSA-N	511.654	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-16012;	;formula	C29H41N3O5
chebi:103131				(3R)-2-[(R)-tert-butylsulfinyl]-N-cyclobutyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		InChI=1S/C30H34FN3O3S/c1-30(2,3)38(37)34-18-21-17-25(29(36)32-22-10-7-11-22)33-28(27(21)26(34)14-15-35)20-9-6-8-19(16-20)23-12-4-5-13-24(23)31/h4-6,8-9,12-13,16-17,22,26,35H,7,10-11,14-15,18H2,1-3H3,(H,32,36)/t26-,38-/m1/s1	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC=C4F)C(=O)NC5CCC5	C30H34FN3O3S	535.675	PZROTEJUFYWVHW-UOBPVEMNSA-N				lincs	LSM-14476;	;formula	C30H34FN3O3S
chebi:17567		chebi:12687	chebi:7674	chebi:21942		O-alkylglycerone		OCC(=O)CO[*]	C3H5O3R	O-alkylglycerones	O-Alkylglycerone	1-alkyl-glycerones	89.07000	O-alkylglycerone		chebi:24358		kegg	C02446;	;formula	C3H5O3R
chebi:37294				gadolinium(4+)		Gd(4+)	[Gd+4]	gadolinium(4+)	gadolinium(IV) cation	157.25000	MDDDNPCQBBECJG-UHFFFAOYSA-N	gadolinium(4+) ion	InChI=1S/Gd/q+4	Gd				gmelin	338212;	;formula	Gd
chebi:27554		chebi:10247	chebi:22391		alpha-D-glucosyl-(1->3)-beta-D-mannose		C12H22O11	alpha-D-glucopyranosyl-(1->3)-beta-D-mannopyranose	OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	alpha-D-Glucosyl-(1,3)-D-mannose	3-O-alpha-D-glucopyranosyl-beta-D-mannopyranose	QIGJYVCQYDKYDW-WPMDEUETSA-N	342.29650	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10+,11-,12-/m1/s1		chebi:52996		kegg	C04147;	;formula	C12H22O11
chebi:94740				(3aS,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol		HKGWQUVGHPDEBZ-STQMWFEESA-N	218.295	C[C@@]12CCN([C@H]1N(C3=C2C=C(C=C3)O)C)C	InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/t12-,13-/m0/s1	C13H18N2O				lincs	LSM-5835;	;formula	C13H18N2O
chebi:111064				N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		KOPUKDVKYXJRIR-RZDWVWPCSA-N	602.806	InChI=1S/C33H54N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24+,25+,30+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3	C33H54N4O6		chebi:24995		lincs	LSM-22507;	;formula	C33H54N4O6
chebi:72701				2-oxopimelate(2-)		InChI=1S/C7H10O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H2,(H,9,10)(H,11,12)/p-2	HABHUTWTLGRDDU-UHFFFAOYSA-L	2-ketoheptanedionate(2-)	alpha-Ketopimelate	C7H8O5	[O-]C(=O)CCCCC(=O)C([O-])=O	2-oxoheptanedionate	alpha-ketoheptanedionate(2-)	2-oxoheptanedionate(2-)	alpha-ketopimelate	172.13540	2-oxopimelate	2-ketopimelate(2-)		chebi:36147		kegg	C16588;	;metacyc	CPD-291;	;formula	C7H8O5
chebi:99860				LSM-11239		InChI=1S/C28H33N3O4/c1-17(19-9-5-3-6-10-19)29-27(34)25-22(16-32)24-15-30-23(26(25)31(24)18(2)33)14-13-21(28(30)35)20-11-7-4-8-12-20/h3,5-6,9-11,13-14,17,22,24-26,32H,4,7-8,12,15-16H2,1-2H3,(H,29,34)/t17-,22-,24-,25+,26+/m0/s1	GHJDVSDORYSUSR-GOMQFJOLSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CCCCC5)[C@H]2N3C(=O)C)CO	475.580	C28H33N3O4		chebi:46770		lincs	LSM-11239;	;formula	C28H33N3O4
chebi:107707				8,8-dimethyl-2,9-dioxo-10H-pyrano[2,3-f][1]benzopyran-10-carboxaldehyde oxime		287.268	KLYUTOYMOGYVCW-UHFFFAOYSA-N	C15H13NO5	InChI=1S/C15H13NO5/c1-15(2)14(18)9(7-16-19)12-10(21-15)5-3-8-4-6-11(17)20-13(8)12/h3-7,9,19H,1-2H3	CC1(C(=O)C(C2=C(O1)C=CC3=C2OC(=O)C=C3)C=NO)C				lincs	LSM-19086;	;formula	C15H13NO5
chebi:34353				3alpha,17alpha-Dihydroxy-5beta-pregnan-20-one		CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	334.494	C21H34O3	InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+,21+/m1/s1	17alpha-Hydroxypregnanolone	3alpha,17alpha-Dihydroxy-5beta-pregnan-20-one	LKQDFQLSEHWIRK-UKBVDAKRSA-N				cas	570-52-5;	;kegg	C14609;	;formula	C21H34O3
chebi:100727				N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-chlorobenzamide		CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4Cl)CC(=O)NCC(F)(F)F	C25H25ClF3N3O5	InChI=1S/C25H25ClF3N3O5/c1-32-19-8-7-15(11-22(33)30-13-25(27,28)29)37-21(19)12-36-20-9-6-14(10-17(20)24(32)35)31-23(34)16-4-2-3-5-18(16)26/h2-6,9-10,15,19,21H,7-8,11-13H2,1H3,(H,30,33)(H,31,34)/t15-,19+,21+/m0/s1	539.932	KEGRQPVLAXHQPZ-NYSBEXSLSA-N				lincs	LSM-12101;	;formula	C25H25ClF3N3O5
chebi:114016				2-fluoro-N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		InChI=1S/C29H33FN2O6S/c1-19-16-32(20(2)18-33)39(35,36)28-13-12-22(21-8-7-9-23(14-21)37-4)15-26(28)38-27(19)17-31(3)29(34)24-10-5-6-11-25(24)30/h5-15,19-20,27,33H,16-18H2,1-4H3/t19-,20-,27-/m1/s1	556.648	TXBXSWUOPNBBNR-SEXOINJZSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO	C29H33FN2O6S				lincs	LSM-25448;	;formula	C29H33FN2O6S
chebi:86846				lignin cw compound-3032		InChI=1S/C20H18O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-12,23-24H,1-2H3/b15-7+,16-8+	354.110338296	RGZIGIOCSACKAU-BGPOSVGRSA-N	C20H18O6	COC=1C=C(C=CC1O)\\C=C(/C=O)\\C(=C\\C=2C=CC(=C(C2)OC)O)\\C=O				formula	C20H18O6
chebi:6642				Magnoline		InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3	C36H40N2O6	FDABVSXGAMFQQH-UHFFFAOYSA-N	596.714	Magnoline	COc1cc2CCN(C)C(Cc3ccc(Oc4cc(CC5N(C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O				cas	6859-66-1;	;kegg	C06515;	;knapsack	C00025880;	;formula	C36H40N2O6
chebi:50544				(-)-menthofuran		YGWKXXYGDYYFJU-ZETCQYMHSA-N	C10H14O	C[C@H]1CCc2c(C)coc2C1	150.21756	InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m0/s1	(6S)-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran		chebi:50542		beilstein	5245714;	;formula	C10H14O
chebi:85698				diacylglycerol 36:5		614.9383	[*]OCC(CO[*])O[*]	DG(36:5)	diacylglycerol (36:5)	C39H66O5		chebi:18035		formula	C39H66O5
chebi:80077				Aeruginopeptin 917S-B		CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)N(C)C(=O)C(CC(C)C)N2C(O)CCC(NC(=O)C(CC3CCC(O)C=C3)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(O)Cc3ccc(O)cc3)C(C)OC1=O)C2=O	1077.22580	InChI=1S/C54H76N8O15/c1-7-29(4)45-54(76)77-30(5)46(60-47(69)37(20-22-43(55)67)56-50(72)42(66)27-33-12-18-36(65)19-13-33)51(73)58-39(25-31-8-14-34(63)15-9-31)48(70)57-38-21-23-44(68)62(52(38)74)41(24-28(2)3)53(75)61(6)40(49(71)59-45)26-32-10-16-35(64)17-11-32/h8,10-14,16-19,28-31,34,37-42,44-46,63-66,68H,7,9,15,20-27H2,1-6H3,(H2,55,67)(H,56,72)(H,57,70)(H,58,73)(H,59,71)(H,60,69)	C54H76N8O15	OZABBUPKYTXOSK-UHFFFAOYSA-N		chebi:35213		kegg	C15749;	;formula	C54H76N8O15
chebi:7984				Pentobarbital sodium		QGMRQYFBGABWDR-UHFFFAOYSA-M	[Na+].CCCC(C)C1(CC)C(=O)NC([O-])=NC1=O	InChI=1S/C11H18N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1	C11H17N2O3.Na	248.254	Pentobarbital sodium				cas	57-33-0;	;kegg	D00500	C07423;	;formula	C11H17N2O3.Na
chebi:22424				alpha-L-guluronate		alpha-L-guluronate		chebi:33817		
chebi:86396				monomethyl glutaric acid		146.14120	COC(=O)CCCC(O)=O	InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)	4-(methoxycarbonyl)butyric acid	4-methoxycarbonylbutanoic acid	C6H10O4	monomethyl glutarate	IBMRTYCHDPMBFN-UHFFFAOYSA-N	5-methoxy-5-oxopentanoic acid		chebi:36244		cas	1501-27-5;	;hmdb	HMDB00858;	;reaxys	1762381;	;formula	C6H10O4;	;pmid	24023812
chebi:105353				3-(4-chlorophenyl)-6-(thiophen-2-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole		C14H9ClN4S2	C1=CSC(=C1)CC2=NN3C(=NN=C3S2)C4=CC=C(C=C4)Cl	332.834	InChI=1S/C14H9ClN4S2/c15-10-5-3-9(4-6-10)13-16-17-14-19(13)18-12(21-14)8-11-2-1-7-20-11/h1-7H,8H2	JSEHQJJIJOMWNN-UHFFFAOYSA-N				lincs	LSM-16716;	;formula	C14H9ClN4S2
chebi:111918				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		469.531	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C	WNEJENAGGFCDCH-LNPFQXMTSA-N	InChI=1S/C25H31N3O6/c1-15-11-26-16(2)13-32-20-8-6-18(10-19(20)25(30)28(3)12-23(15)31-4)27-24(29)17-5-7-21-22(9-17)34-14-33-21/h5-10,15-16,23,26H,11-14H2,1-4H3,(H,27,29)/t15-,16-,23+/m1/s1	C25H31N3O6		chebi:24995		lincs	LSM-23331;	;formula	C25H31N3O6
chebi:91938				5-chloro-2-oxo-3-[oxo(thiophen-2-yl)methyl]-3H-indole-1-carboxamide		IGPDWKCUDHIIRL-UHFFFAOYSA-N	InChI=1S/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10/h1-6,11H,(H2,16,20)	C14H9ClN2O3S	320.752	C1=CSC(=C1)C(=O)C2C3=C(C=CC(=C3)Cl)N(C2=O)C(=O)N		chebi:46867		lincs	LSM-1878;	;formula	C14H9ClN2O3S
chebi:132946				(R)-2-hydroxyglutaryl-CoA(5-)		C26H37N7O20P3S	InChI=1S/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13-,14-,18-,19-,20+,24-/m1/s1	892.595	(R)-2-hydroxyglutaryl-CoA	ITRSBJZNLOYNNR-WZZMXTMRSA-I	[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)[C@@H](CCC(=O)[O-])O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O		chebi:78628		metacyc	2-HYDROXYGLUTARYL-COA;	;formula	C26H37N7O20P3S
chebi:59980				1-propyl-2-hydroxyacetylpyrrole		propyl hydroxyacetyl pyrrole	CCCn1cccc1C(=O)CO	InChI=1S/C9H13NO2/c1-2-5-10-6-3-4-8(10)9(12)7-11/h3-4,6,11H,2,5,7H2,1H3	NSQXHPJXBVVTFZ-UHFFFAOYSA-N	2-hydroxy-1-(1-propyl-1H-pyrrol-2-yl)ethanone	C9H13NO2	167.20500				pmid	2917974;	;formula	C9H13NO2
chebi:94968				LSM-6188		C51H79NO13	C[C@@H]1CC[C@H]2C[C@@H](C(=CC=CC=C[C@H](C[C@@H](C(=O)[C@@H]([C@@H](C(=C[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)C(C)CC4CC[C@H]([C@@H](C4)OC)O)C)C)O)OC)C)C)C)OC	914.174	InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/t30-,32-,33?,34+,36-,37?,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1	QFJCIRLUMZQUOT-WCUIYZJZSA-N		chebi:24995	chebi:25106		lincs	LSM-6188;	;formula	C51H79NO13
chebi:132691				phosphatidylglycerol P-34:3		Phosphatidylglycerol(P-34:3)	298.184	PG(P-34:3)	C40H73O9P	PG P-34:3	C(OC[C@H](COP(OCC(CO)O)(=O)O)OC(*)=O)=C*		chebi:132690		formula	C40H73O9P
chebi:85006				N(1),N(8)-bis(sinapoyl)-spermidine(1+)		InChI=1S/C29H39N3O8/c1-37-22-16-20(17-23(38-2)28(22)35)8-10-26(33)31-14-6-5-12-30-13-7-15-32-27(34)11-9-21-18-24(39-3)29(36)25(19-21)40-4/h8-11,16-19,30,35-36H,5-7,12-15H2,1-4H3,(H,31,33)(H,32,34)/p+1/b10-8+,11-9+	N(1),N(8)-bis(sinapoyl)-spermidine	COc1cc(\\C=C\\C(=O)NCCCC[NH2+]CCCNC(=O)\\C=C\\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O	PMOOGLRNGWRADJ-GFULKKFKSA-O	C29H40N3O8	558.64270				pmid	19168716;	;formula	C29H40N3O8
chebi:21101				D-altraric acid		(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid	O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@H](O)C(O)=O	C6H10O8	D-talaric acid	DSLZVSRJTYRBFB-YCAKELIYSA-N	InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3-,4-/m0/s1	210.13880	D-altraric acid		chebi:26847		beilstein	1728115;	;reaxys	1728115;	;formula	C6H10O8
chebi:126721				(1S)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(2-thiazolylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)CC5=NC=CS5)C(=O)NC6=CC(=CC=C6)F)CO	HAMKAMUMLNLHFC-JOCHJYFZSA-N	521.608	C27H28FN5O3S	InChI=1S/C27H28FN5O3S/c1-31-21-11-19(36-2)6-7-20(21)24-25(31)22(13-34)33(26(35)30-18-5-3-4-17(28)10-18)16-27(24)14-32(15-27)12-23-29-8-9-37-23/h3-11,22,34H,12-16H2,1-2H3,(H,30,35)/t22-/m1/s1				lincs	LSM-38284;	;formula	C27H28FN5O3S
chebi:113146				3-[(4-ethylphenoxy)methyl]-4-(6-methylheptan-2-yl)-1H-1,2,4-triazole-5-thione		C19H29N3OS	InChI=1S/C19H29N3OS/c1-5-16-9-11-17(12-10-16)23-13-18-20-21-19(24)22(18)15(4)8-6-7-14(2)3/h9-12,14-15H,5-8,13H2,1-4H3,(H,21,24)	CCC1=CC=C(C=C1)OCC2=NNC(=S)N2C(C)CCCC(C)C	GCWFBJNERWTBLJ-UHFFFAOYSA-N	347.520		chebi:35618		lincs	LSM-24557;	;formula	C19H29N3OS
chebi:128412				[(1S,2aS,8bS)-1-(hydroxymethyl)-4-[(3-methoxyphenyl)-oxomethyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(4-fluorophenyl)methanone		446.471	InChI=1S/C26H23FN2O4/c1-33-19-6-4-5-17(13-19)25(31)28-14-22-24(20-7-2-3-8-21(20)28)23(15-30)29(22)26(32)16-9-11-18(27)12-10-16/h2-13,22-24,30H,14-15H2,1H3/t22-,23-,24+/m1/s1	COC1=CC=CC(=C1)C(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C4=CC=C(C=C4)F)CO)C5=CC=CC=C52	C26H23FN2O4	DMZOAGGJCGYILZ-SMIHKQSGSA-N				lincs	LSM-39967;	;formula	C26H23FN2O4
chebi:2822				Aridanin		VRFWJSCLROXBBW-FUHHSGJXSA-N	C38H61NO8	659.894	Aridanin	InChI=1S/C38H61NO8/c1-21(41)39-28-30(43)29(42)24(20-40)46-31(28)47-27-12-13-35(6)25(34(27,4)5)11-14-37(8)26(35)10-9-22-23-19-33(2,3)15-17-38(23,32(44)45)18-16-36(22,37)7/h9,23-31,40,42-43H,10-20H2,1-8H3,(H,39,41)(H,44,45)/t23-,24+,25-,26+,27-,28+,29+,30+,31-,35-,36+,37+,38-/m0/s1	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C1(C)C				cas	81053-26-1;	;kegg	C08922;	;knapsack	C00003498;	;formula	C38H61NO8
chebi:92823				eicosa-5,8,11,14,17-pentaenoic acid		JAZBEHYOTPTENJ-UHFFFAOYSA-N	302.452	InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)	CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O	C20H30O2		chebi:15904		lincs	LSM-3041;	;formula	C20H30O2
chebi:125680				11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol		CNCCCN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)O	C18H22N2O	InChI=1S/C18H22N2O/c1-19-11-4-12-20-17-6-3-2-5-14(17)7-8-15-13-16(21)9-10-18(15)20/h2-3,5-6,9-10,13,19,21H,4,7-8,11-12H2,1H3	282.381	NVJBOLMRGMDGLD-UHFFFAOYSA-N				lincs	LSM-37249;	;formula	C18H22N2O
chebi:124046				4-chloro-N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl	InChI=1S/C30H44ClN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22+,23+,29+/m0/s1	C30H44ClN3O6S	610.207	LZRQCLPDICKWHD-KAMGSVSWSA-N		chebi:24995		lincs	LSM-35488;	;formula	C30H44ClN3O6S
chebi:80908				Telocinobufagin		InChI=1S/C24H34O5/c1-21-9-5-16(25)13-23(21,27)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)28)15-3-4-20(26)29-14-15/h3-4,14,16-19,25,27-28H,5-13H2,1-2H3/t16-,17+,18-,19+,21+,22+,23-,24-/m0/s1	C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1	C24H34O5	402.52380	PBSOJKPTQWWJJD-ZBDZJSKLSA-N		chebi:26766		cas	472-26-4;	;kegg	C17072;	;formula	C24H34O5
chebi:51882				BoBo-3		UIZZRDIAIPYKJZ-UHFFFAOYSA-J	[I-].[I-].[I-].[I-].[H]C(=C([H])c1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2sc3ccccc3[n+]2C)C=C1	2,2'-{propane-1,3-diylbis[(dimethylazaniumdiyl)propane-3,1-diylpyridin-1-yl-4-ylideneprop-1-en-1-yl-3-ylidene]}bis(3-methyl-1,3-benzothiazol-3-ium) tetraiodide	InChI=1S/C45H58N6S2.4HI/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45;;;;/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3;4*1H/q+4;;;;/p-4	C45H58I4N6S2	1254.73234				formula	C45H58I4N6S2
chebi:4593				dihydroxyfumaric acid		BZCOSCNPHJNQBP-OWOJBTEDSA-N	(2E)-2,3-dihydroxybut-2-enedioic acid	InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/b2-1+	Dihydroxyfumarsaeure	Dihydroxyfumaric acid	2,3-dihydroxyfumaric acid	C4H4O6	OC(=O)C(\\O)=C(/O)C(O)=O	148.07096		chebi:50263	chebi:66873		cas	133-38-0;	;kegg	C00975;	;formula	C4H4O6;	;gmelin	1125748;	;beilstein	1724790;	;reaxys	1724790
chebi:18426		chebi:11221	chebi:19186	chebi:11358	chebi:4274	chebi:12891		1D-myo-inositol 1,2-cyclic phosphate		242.12050	O[C@H]1[C@H](O)[C@@H](O)[C@H]2OP(O)(=O)O[C@H]2[C@@H]1O	1D-myo-inositol 1,2-(hydrogen phosphate)	C6H11O8P	1D-myo-Inositol 1,2-cyclic phosphate	D-myo-Inositol 1,2-cyclic phosphate	SXHMVNXROAUURW-FTYOSCRSSA-N	InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/t1-,2-,3+,4+,5-,6+/m0/s1	myo-inositol 1,2-cyclic phosphate				cas	43119-57-9;	;kegg	C04299;	;pmid	2450138	7679286;	;formula	C6H11O8P;	;reaxys	3208785
chebi:116530				2,4-dibromo-6-[(3-quinolinylamino)methyl]phenol		XSSXZAOJTXILLG-UHFFFAOYSA-N	InChI=1S/C16H12Br2N2O/c17-12-5-11(16(21)14(18)7-12)8-19-13-6-10-3-1-2-4-15(10)20-9-13/h1-7,9,19,21H,8H2	C16H12Br2N2O	408.087	C1=CC=C2C(=C1)C=C(C=N2)NCC3=CC(=CC(=C3O)Br)Br				lincs	LSM-27984;	;formula	C16H12Br2N2O
chebi:66135				kalimantacin A		InChI=1S/C30H48N2O7/c1-20(14-22(3)15-23(4)17-28(35)36)12-10-8-7-9-11-13-21(2)16-26(33)18-27(34)19-32-29(37)24(5)25(6)39-30(31)38/h7-9,11,17,21-22,24-25,27,34H,1,10,12-16,18-19H2,2-6H3,(H2,31,38)(H,32,37)(H,35,36)/b8-7-,11-9+,23-17+	C30H48N2O7	548.71130	(2E,10Z,12E)-20-{[3-(carbamoyloxy)-2-methylbutanoyl]amino}-19-hydroxy-3,5,15-trimethyl-7-methylidene-17-oxoicosa-2,10,12-trienoic acid	CC(C\\C=C\\C=C/CCC(=C)CC(C)C\\C(C)=C\\C(O)=O)CC(=O)CC(O)CNC(=O)C(C)C(C)OC(N)=O	GENAAYFYLGYPIQ-JOPGMDTFSA-N		chebi:23003	chebi:29347	chebi:25384		cas	174513-95-2;	;pmid	8621352;	;formula	C30H48N2O7;	;reaxys	7523387
chebi:59094				alpha-D-glucosyl-(1->2)-D-mannose		C12H22O11	InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10+,11?,12-/m1/s1	HIWPGCMGAMJNRG-WFWZRYPHSA-N	2-O-alpha-D-glucopyranosyl-D-mannopyranose	342.29650	OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O				beilstein	5482416;	;formula	C12H22O11
chebi:105058				N-cyclohexyl-2-[3-methoxy-N-(1-oxo-2-thiophen-2-ylethyl)-4-(1-tetrazolyl)anilino]-2-(4-methylphenyl)acetamide		CC1=CC=C(C=C1)C(C(=O)NC2CCCCC2)N(C3=CC(=C(C=C3)N4C=NN=N4)OC)C(=O)CC5=CC=CS5	NYVYBYFREXPLSM-UHFFFAOYSA-N	InChI=1S/C29H32N6O3S/c1-20-10-12-21(13-11-20)28(29(37)31-22-7-4-3-5-8-22)35(27(36)18-24-9-6-16-39-24)23-14-15-25(26(17-23)38-2)34-19-30-32-33-34/h6,9-17,19,22,28H,3-5,7-8,18H2,1-2H3,(H,31,37)	544.670	C29H32N6O3S				lincs	LSM-16421;	;formula	C29H32N6O3S
chebi:122251				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		389.446	ZNNAKNJWDLOPKK-OKZBNKHCSA-N	C1COCCC1C(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC=NC=C3	C20H27N3O5	InChI=1S/C20H27N3O5/c24-13-18-17(23-20(26)15-5-9-27-10-6-15)2-1-16(28-18)11-19(25)22-12-14-3-7-21-8-4-14/h1-4,7-8,15-18,24H,5-6,9-13H2,(H,22,25)(H,23,26)/t16-,17-,18+/m0/s1				lincs	LSM-33694;	;formula	C20H27N3O5
chebi:99463				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		C28H35N3O6	InChI=1S/C28H35N3O6/c1-35-20-10-7-18(8-11-20)30-28(34)31-19-9-12-24-22(13-19)23-14-21(36-25(16-32)27(23)37-24)15-26(33)29-17-5-3-2-4-6-17/h7-13,17,21,23,25,27,32H,2-6,14-16H2,1H3,(H,29,33)(H2,30,31,34)/t21-,23-,25+,27+/m1/s1	ATPIYVGDEBDNGC-RESCMLIYSA-N	509.595	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NC5CCCCC5				lincs	LSM-10842;	;formula	C28H35N3O6
chebi:58017				5-O-phosphonato-alpha-D-ribofuranosyl diphosphate(5-)		InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/p-5/t2-,3-,4-,5-/m1/s1	5-phosphoribosyl 1-pyrophosphate	5-phospho-alpha-D-ribose 1-diphosphate	385.02990	5-O-phosphonato-alpha-D-ribofuranosyl diphosphate pentaanion	PQGCEDQWHSBAJP-TXICZTDVSA-I	O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP([O-])([O-])=O)OP([O-])(=O)OP([O-])([O-])=O	C5H8O14P3	5-phosphonatoribosyl 1-pyrophosphate				metacyc	PRPP;	;formula	C5H8O14P3
chebi:123483				1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propan-2-ylurea		339.431	CC(C)NC(=O)N[C@H]1C=C[C@@H](O[C@H]1CO)CC(=O)N2CCCCC2	BEBDRHVABAQOSM-ILXRZTDVSA-N	C17H29N3O4	InChI=1S/C17H29N3O4/c1-12(2)18-17(23)19-14-7-6-13(24-15(14)11-21)10-16(22)20-8-4-3-5-9-20/h6-7,12-15,21H,3-5,8-11H2,1-2H3,(H2,18,19,23)/t13-,14+,15+/m1/s1				lincs	LSM-34925;	;formula	C17H29N3O4
chebi:69829				oxypeucedanin hydrate		Hydroxypeucedanin hydrate	7H-Furo(3,2-g)(1)benzopyran-7-one, 4-(2,3-dihydroxy-3-methylbutoxy)-, (R)-(+)-	PEWFWDOPJISUOK-CYBMUJFWSA-N	InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3/t13-/m1/s1	7H-Furo(3,2-g)(1)benzopyran-7-one, 4-(2,3-dihydroxy-3-methylbutoxy)-, (R)-	Prangolarin hydrate	CC(C)(O)[C@H](O)COc1c2ccoc2cc2oc(=O)ccc12	Prawgol	C16H16O6	304.29460				cas	2643-85-8;	;pmid	20964319	21627108;	;formula	C16H16O6
chebi:5858				icaceine		(3beta,6beta,9xi,13xi)-15-(dimethylamino)-3-hydroxy-6,18:14,16-diepoxypimar-7-en-18-one	[H][C@@]12OC(=O)[C@@]3(C)[C@@H](O)CC[C@](C)(C4CCC5(C)C(COC5C4=C1)N(C)C)[C@@]23[H]	375.50170	C22H33NO4	MRVMMDQTZLIFLF-IQTYJBGDSA-N	InChI=1S/C22H33NO4/c1-20-9-7-16(24)22(3)17(20)14(27-19(22)25)10-12-13(20)6-8-21(2)15(23(4)5)11-26-18(12)21/h10,13-18,24H,6-9,11H2,1-5H3/t13?,14-,15?,16+,17-,18?,20-,21?,22+/m1/s1		chebi:49193		cas	74991-71-2;	;kegg	C08689;	;knapsack	C00001645;	;formula	C22H33NO4;	;reaxys	6533368
chebi:91641				2-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-3-[(5-methyl-2-furanyl)methyl]-1,2-dihydroquinazolin-4-one		C30H30N2O4	OVQDGLOLGMOEJH-UHFFFAOYSA-N	482.571	CC1=C(C(=CC=C1)C)OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CC=C(O5)C)OC	InChI=1S/C30H30N2O4/c1-19-8-7-9-20(2)28(19)35-18-23-16-22(13-15-27(23)34-4)29-31-26-11-6-5-10-25(26)30(33)32(29)17-24-14-12-21(3)36-24/h5-16,29,31H,17-18H2,1-4H3				lincs	LSM-1473;	;formula	C30H30N2O4
chebi:118512				2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid		272.298	YHTHTGTWYCQHDQ-AEJSXWLSSA-N	C12H20N2O5	CC(C)NC(=O)N[C@@H]1C=C[C@H](O[C@H]1CO)CC(=O)O	InChI=1S/C12H20N2O5/c1-7(2)13-12(18)14-9-4-3-8(5-11(16)17)19-10(9)6-15/h3-4,7-10,15H,5-6H2,1-2H3,(H,16,17)(H2,13,14,18)/t8-,9+,10-/m0/s1				lincs	LSM-29961;	;formula	C12H20N2O5
chebi:100801				LSM-12175		593.711	InChI=1S/C32H36FN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(25-13-7-9-15-27(25)35(31)4)24-12-6-5-11-23(24)20-41-28(21)18-34(3)42(39,40)29-16-10-8-14-26(29)33/h5-16,21-22,28,37H,17-20H2,1-4H3/t21-,22-,28+/m1/s1	C32H36FN3O5S	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)C5=CC=CC=C5N2C)[C@H](C)CO	PCQGWFREXHAZIT-XJGOYTCSSA-N		chebi:46867		lincs	LSM-12175;	;formula	C32H36FN3O5S
chebi:73712				bromosuccinic acid		Monobromosuccinic acid	2-bromobutanedioic acid	C4H5BrO4	(+-)-bromosuccinic acid	DL-bromosuccinic acid	2-bromosuccinic acid	196.98400	bromobutanedioic acid	InChI=1S/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)	OC(=O)CC(Br)C(O)=O	QQWGVQWAEANRTK-UHFFFAOYSA-N	RS-bromosuccinic acid		chebi:35692		cas	923-06-8;	;metacyc	CPD-13405;	;formula	C4H5BrO4;	;reaxys	1723556
chebi:17140		chebi:13035	chebi:46514	chebi:21120	chebi:4268		D-xylulose		D-Xul	D-threo-pent-2-ulose	C5H10O5	InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1	150.12990	[H][C@@](O)(CO)[C@]([H])(O)C(=O)CO	D-Xylulose	D-threo-Pentulose	D-Lyxulose	D-xylulose	ZAQJHHRNXZUBTE-WUJLRWPWSA-N		chebi:27353		pmid	15234337;	;pdbechem	XUL;	;kegg	C00310;	;hmdb	HMDB01644;	;formula	C5H10O5;	;cas	551-84-8;	;drugbank	DB03947;	;metacyc	D-XYLULOSE;	;knapsack	C00019684;	;reaxys	1723052
chebi:92189				[4-[5-chloro-2-(3-chlorophenyl)-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-phenylmethanone		DPGXCTRHTPYRPJ-UHFFFAOYSA-N	InChI=1S/C23H19Cl2N5O/c24-18-8-4-7-17(13-18)19-14-21-26-20(25)15-22(30(21)27-19)28-9-11-29(12-10-28)23(31)16-5-2-1-3-6-16/h1-8,13-15H,9-12H2	C23H19Cl2N5O	452.337	C1CN(CCN1C2=CC(=NC3=CC(=NN32)C4=CC(=CC=C4)Cl)Cl)C(=O)C5=CC=CC=C5				lincs	LSM-2225;	;formula	C23H19Cl2N5O
chebi:103120				N-[(1R,3S,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-fluorobenzenesulfonamide		C1CN(CC2=CC=CC=C21)C(=O)C[C@@H]3C[C@H]4[C@@H]([C@H](O3)CO)OC5=C4C=C(C=C5)NS(=O)(=O)C6=CC=C(C=C6)F	C29H29FN2O6S	RHYJRBPAXZYDBS-VWGZZBOQSA-N	552.616	InChI=1S/C29H29FN2O6S/c30-20-5-8-23(9-6-20)39(35,36)31-21-7-10-26-24(13-21)25-14-22(37-27(17-33)29(25)38-26)15-28(34)32-12-11-18-3-1-2-4-19(18)16-32/h1-10,13,22,25,27,29,31,33H,11-12,14-17H2/t22-,25+,27+,29-/m0/s1				lincs	LSM-14465;	;formula	C29H29FN2O6S
chebi:95825				1-[[(4R,5S)-8-[(3R)-3-hydroxybut-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea		481.607	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@@H](C)O)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	InChI=1S/C23H35N3O6S/c1-15(2)24-23(29)25(6)13-21-16(3)12-26(17(4)14-27)33(30,31)22-10-9-19(8-7-18(5)28)11-20(22)32-21/h9-11,15-18,21,27-28H,12-14H2,1-6H3,(H,24,29)/t16-,17-,18-,21-/m1/s1	VEFOSOMUCSIFLK-NEYJZJCJSA-N	C23H35N3O6S		chebi:35618		lincs	LSM-7204;	;formula	C23H35N3O6S
chebi:111389				1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)-4-triazolecarboxylic acid ethyl ester		C14H14N6O4	330.299	CCOC(=O)C1=C(N(N=N1)C2=NON=C2N)COC3=CC=CC=C3	InChI=1S/C14H14N6O4/c1-2-22-14(21)11-10(8-23-9-6-4-3-5-7-9)20(19-16-11)13-12(15)17-24-18-13/h3-7H,2,8H2,1H3,(H2,15,17)	RNABOYGBCYHTDS-UHFFFAOYSA-N		chebi:35618		lincs	LSM-22845;	;formula	C14H14N6O4
chebi:92378				3,4-dichloro-N-methyl-N-[(1R,2S)-2-(1-pyrrolidinyl)cyclohexyl]benzamide		InChI=1S/C18H24Cl2N2O/c1-21(18(23)13-8-9-14(19)15(20)12-13)16-6-2-3-7-17(16)22-10-4-5-11-22/h8-9,12,16-17H,2-7,10-11H2,1H3/t16-,17+/m1/s1	C18H24Cl2N2O	JUBNVWGVNWIXMB-SJORKVTESA-N	355.303	CN([C@@H]1CCCC[C@@H]1N2CCCC2)C(=O)C3=CC(=C(C=C3)Cl)Cl				lincs	LSM-2465;	;formula	C18H24Cl2N2O
chebi:67714				Gitingensine		[H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@H](N)CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C	329.47630	LFGPYDIPRZAYQB-KWUKWGFESA-N	(3alpa,20S)-3-Amino-18,20-epoxypregn-5-en-18-one	C21H31NO2	InChI=1S/C21H31NO2/c1-12-16-5-6-18-15-4-3-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)19(23)24-12/h3,12,14-18H,4-11,22H2,1-2H3/t12-,14+,15+,16+,17-,18-,20-,21-/m0/s1				pmid	21443172;	;formula	C21H31NO2
chebi:123803				N-[[(2R,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO	InChI=1S/C23H35N5O5S/c1-16-11-28(17(2)14-29)23(30)10-18-9-19(25(3)4)7-8-20(18)33-21(16)12-27(6)34(31,32)22-13-26(5)15-24-22/h7-9,13,15-17,21,29H,10-12,14H2,1-6H3/t16-,17-,21-/m0/s1	XKGXVARXDYWWSM-FIKGOQFSSA-N	C23H35N5O5S	493.621		chebi:23665		lincs	LSM-35245;	;formula	C23H35N5O5S
chebi:99792				1-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(2-fluorophenyl)urea		InChI=1S/C25H28FN3O6/c26-19-3-1-2-4-20(19)28-25(32)27-15-5-6-21-17(11-15)18-12-16(34-22(14-30)24(18)35-21)13-23(31)29-7-9-33-10-8-29/h1-6,11,16,18,22,24,30H,7-10,12-14H2,(H2,27,28,32)/t16-,18+,22+,24-/m1/s1	RREKHFLFIWGNNG-CXJARPSQSA-N	485.506	C1COCCN1C(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	C25H28FN3O6				lincs	LSM-11171;	;formula	C25H28FN3O6
chebi:91234				17-(4-hydroxyphenyl)heptadecanoyl-AMP(1-)		SNPFUIGRBWOCGB-FTBITJBVSA-M	690.745	5'-O-({[17-(4-hydroxyphenyl)heptadecanoyl]oxy}phosphinato)adenosine	17-(4-hydroxyphenyl)heptadecanoyl-AMP	17-(4-hydroxyphenyl)heptadecanoyl adenylate	InChI=1S/C33H50N5O9P/c34-31-28-32(36-22-35-31)38(23-37-28)33-30(42)29(41)26(46-33)21-45-48(43,44)47-27(40)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-24-17-19-25(39)20-18-24/h17-20,22-23,26,29-30,33,39,41-42H,1-16,21H2,(H,43,44)(H2,34,35,36)/p-1/t26-,29-,30-,33-/m1/s1	C(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)(=O)OP(OC[C@H]2O[C@@H](N3C=4N=CN=C(N)C4N=C3)[C@@H]([C@@H]2O)O)(=O)[O-]	C33H49N5O9P				metacyc	CPD-18624;	;formula	C33H49N5O9P
chebi:122832				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		C18H26N2O7S	COCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C	NJJKNLQQLZQTIZ-DPHWQOANSA-N	InChI=1S/C18H26N2O7S/c1-25-6-5-19-17(22)9-12-8-14-13-7-11(20-28(2,23)24)3-4-15(13)27-18(14)16(10-21)26-12/h3-4,7,12,14,16,18,20-21H,5-6,8-10H2,1-2H3,(H,19,22)/t12-,14+,16-,18-/m1/s1	414.475		chebi:35358		lincs	LSM-34275;	;formula	C18H26N2O7S
chebi:50345				milbemycin		milbemycins	milbemycin		chebi:82599	chebi:25106		formula	
chebi:49639		chebi:33212	chebi:49638		mercury dibromide		DIBROMOMERCURY	Br[Hg]Br	360.39800	Br2Hg	mercury(II) bromide	mercuric bromide	mercury bromide	HgBr2	NGYIMTKLQULBOO-UHFFFAOYSA-L	mercury(2+) bromide	mercury dibromide	InChI=1S/2BrH.Hg/h2*1H;/q;;+2/p-2				wikipedia	Mercury(II)_bromide;	;pdbechem	HG2;	;gmelin	277818;	;formula	Br2Hg	360.39800;	;cas	7789-47-1;	;reaxys	8127939;	;pmid	15074688
chebi:75439				7-O-(beta-D-glucosyl)isovitexin		Isovitexin-7-O-beta-D-glucopyranoside	saponaretin-7-O-glucoside	InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1	Saponarin	isovitexin 7-O-glucoside	594.51810	OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(O)c2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	C27H30O15	(1S)-1,5-anhydro-1-[7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol	HGUVPEBGCAVWID-KETMJRJWSA-N				cas	20310-89-8;	;kegg	C08064;	;knapsack	C00006224;	;reaxys	75710;	;formula	C27H30O15
chebi:78170				1-acylglycerophosphoethanolamine zwitterion		C6H13NO7PR	[NH3+]CCOP([O-])(=O)OCC(O)COC([*])=O		chebi:78201		formula	C6H13NO7PR
chebi:89534				PC(18:3(6Z,9Z,12Z)/P-18:1(11Z))		1-gamma-Linolenoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:3n6/18:1n7)	PC(36:4)	Lecithin	InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15-18,21,23,27,29,36,39,43H,6-14,19-20,22,24-26,28,30-35,37-38,40-42H2,1-5H3/b17-15-,18-16-,23-21-,29-27-,39-36-	PC(18:3w6/18:1w7)	GPCho(18:3n6/18:1n7)	Phosphatidylcholine(36:4)	766.084	C(C(COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)O/C=C\\CCCCCCCC/C=C\\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	PC(18:3n6/18:1n7)	C44H80NO7P	PC aa C36:4	Phosphatidylcholine(18:3w6/18:1w7)	Phosphatidylcholine(18:3/18:1)	GPCho(18:3w6/18:1w7)	PC(18:3/18:1)	GPCho(36:4)	GPCho(18:3/18:1)	trimethyl[2-({2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato}oxy)ethyl]azanium	1-g-Linolenoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphocholine	FSIYZOTWZBSNRL-HWGQMOSASA-N		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08194;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H80NO7P;	;pmid	24023812
chebi:69397				(5S,7R, 8R,9R,10S)-(-)-7,8-seco-7,8-oxacassa-13,15-dien-7-ol		InChI=1S/C20H32O2/c1-6-14-8-9-15-18(13(14)2)22-17(21)12-16-19(3,4)10-7-11-20(15,16)5/h6,15-18,21H,1,7-12H2,2-5H3/t15-,16-,17+,18-,20+/m0/s1	LYHHJTUWLMOJRZ-HBWRTXEVSA-N	C20H32O2	[H][C@@]12O[C@@H](O)C[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CCC(C=C)=C2C	304.46690				pmid	21894904;	;formula	C20H32O2
chebi:126913				4-fluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		InChI=1S/C36H48FN3O7S/c1-25-21-40(26(2)24-41)36(42)33-20-30(38-48(43,44)32-16-11-29(37)12-17-32)13-18-34(33)47-27(3)8-6-7-19-46-35(25)23-39(4)22-28-9-14-31(45-5)15-10-28/h9-18,20,25-27,35,38,41H,6-8,19,21-24H2,1-5H3/t25-,26+,27+,35+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	C36H48FN3O7S	685.848	LNOBJJNUIUOEAB-PUNARZIMSA-N		chebi:24995		lincs	LSM-38476;	;formula	C36H48FN3O7S
chebi:5775				hydralazine		1-Hydrazinophthalazine	NNc1nncc2ccccc12	phthalazin-1-ylhydrazine	Idralazina	hydralazinum	6-Hydralazine	(1Z)-1(2H)-Phthalazinone hydrazone	1-hydrazinophthalazine	C8H8N4	Hydrallazine	Hydrazone 1(2H)-phthalazinone	1-Phthalazinylhydrazine	160.17590	RPTUSVTUFVMDQK-UHFFFAOYSA-N	Hydralazin	hidralazina	hydralazine	Hypophthalin	InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)	(2H)-Phthalazinone hydrazone	Hydrazinophthalazine				wikipedia	Hydralazine;	;beilstein	132615;	;lincs	LSM-15370;	;kegg	C07040	D08044;	;formula	C8H8N4;	;gmelin	4337;	;drugbank	DB01275;	;cas	86-54-4;	;patent	US2484029;	;pmid	808562
chebi:89836				propionylglycine		WOMAZEJKVZLLFE-UHFFFAOYSA-N	C(CNC(=O)CC)(=O)O	N-Propionyl-Glycine	N-propanoylglycine	InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)	131.130	propionylaminoacetic acid	propanamidoacetic acid	N-Propionylglycine	propanoylglycine	C5H9NO3	2-propanamidoacetic acid		chebi:16180		cas	21709-90-0;	;hmdb	HMDB00783;	;pmid	5033805	7313494	15069406;	;formula	C5H9NO3;	;reaxys	1759032
chebi:107845				(3,5-dimethoxyphenyl)-(4-methylsulfonyl-1-piperazinyl)methanone		C14H20N2O5S	NUZMHJAYCQKTDQ-UHFFFAOYSA-N	COC1=CC(=CC(=C1)C(=O)N2CCN(CC2)S(=O)(=O)C)OC	InChI=1S/C14H20N2O5S/c1-20-12-8-11(9-13(10-12)21-2)14(17)15-4-6-16(7-5-15)22(3,18)19/h8-10H,4-7H2,1-3H3	328.386		chebi:51681		lincs	LSM-19222;	;formula	C14H20N2O5S
chebi:129190				1-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		440.536	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)C)[C@H](C)CO	InChI=1S/C24H32N4O4/c1-16-13-28(17(2)15-29)23(30)20-12-19(10-11-21(20)32-22(16)14-27(3)4)26-24(31)25-18-8-6-5-7-9-18/h5-12,16-17,22,29H,13-15H2,1-4H3,(H2,25,26,31)/t16-,17+,22-/m0/s1	CUCZIJHOBJDKMN-JKSBSHDWSA-N	C24H32N4O4				lincs	LSM-40741;	;formula	C24H32N4O4
chebi:106067				6-methyl-2-oxo-5-[oxo-(1-phenylethylamino)methyl]-1H-pyridine-3-carboxylic acid ethyl ester		InChI=1S/C18H20N2O4/c1-4-24-18(23)15-10-14(12(3)20-17(15)22)16(21)19-11(2)13-8-6-5-7-9-13/h5-11H,4H2,1-3H3,(H,19,21)(H,20,22)	C18H20N2O4	328.363	CCOC(=O)C1=CC(=C(NC1=O)C)C(=O)NC(C)C2=CC=CC=C2	FRPCGQFHTCYOCQ-UHFFFAOYSA-N		chebi:33859		lincs	LSM-17428;	;formula	C18H20N2O4
chebi:69524				rubiarbonol F		490.71500	InChI=1S/C30H50O5/c1-16(2)18-12-20(33)24-29(7)9-8-17-23(28(29,6)10-11-30(18,24)15-31)19(32)13-22-26(3,4)25(35)21(34)14-27(17,22)5/h8,16,18-25,31-35H,9-15H2,1-7H3/t18-,19-,20+,21+,22-,23-,24+,25-,27+,28-,29+,30+/m0/s1	CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)[C@H](O)C[C@]4(C)C3=CC[C@]21C	C30H50O5	(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-1,6,9,10-tetrol	KJXUHHARWYEHNL-ZEUDKGLNSA-N				pmid	21973054;	;formula	C30H50O5;	;reaxys	4212309
chebi:78234				monoacylglycero-3-phospho-1-inositol(1-)		OC1C(O)C(O)C(OP([O-])(=O)OCC(CO[*])O[*])C(O)C1O	C9H16O11PR2		chebi:62643		formula	C9H16O11PR2
chebi:8596				Protoverine		C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@@]45O[C@@]6(O)[C@@H]([C@@H](O)[C@@H](O)[C@H]4[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O)[C@]5(C)CC[C@@H]6O	InChI=1S/C27H43NO9/c1-11-4-5-14-24(3,34)16-12(10-28(14)9-11)13-8-25-21(26(13,35)22(33)17(16)30)19(32)18(31)20-23(25,2)7-6-15(29)27(20,36)37-25/h11-22,29-36H,4-10H2,1-3H3/t11-,12-,13-,14-,15-,16+,17+,18-,19+,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1	Protoverine	C27H43NO9	CKJAABZFXLMMCS-MKKPLVDTSA-N	525.633				cas	76-45-9;	;kegg	C10817;	;knapsack	C00002258;	;formula	C27H43NO9
chebi:81416				Pilocarpidine		C10H14N2O2	InChI=1S/C10H14N2O2/c1-2-9-7(5-14-10(9)13)3-8-4-11-6-12-8/h4,6-7,9H,2-3,5H2,1H3,(H,11,12)/t7-,9-/m0/s1	QVRFSYRSSMDRPS-CBAPKCEASA-N	CC[C@H]1[C@@H](Cc2cnc[nH]2)COC1=O	194.23040		chebi:37581		cas	127-67-3;	;kegg	C17964;	;formula	C10H14N2O2
chebi:122519				N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		474.618	C24H34N4O4S	AIGQWRJTRGZNLS-FIKGOQFSSA-N	InChI=1S/C24H34N4O4S/c1-6-22(29)26-18-7-8-19-20(11-18)32-15-17(3)28(14-23-25-9-10-33-23)12-16(2)21(31-5)13-27(4)24(19)30/h7-11,16-17,21H,6,12-15H2,1-5H3,(H,26,29)/t16-,17-,21-/m0/s1	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)CC3=NC=CS3)C)OC)C		chebi:24995		lincs	LSM-33962;	;formula	C24H34N4O4S
chebi:122781				2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		MONOFYZVTFTEBW-IECBHUPTSA-N	484.589	C26H36N4O5	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3	InChI=1S/C26H36N4O5/c1-18-13-30(14-20-7-6-10-27-12-20)19(2)16-35-23-11-21(28-25(31)17-33-4)8-9-22(23)26(32)29(3)15-24(18)34-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,28,31)/t18-,19-,24+/m1/s1		chebi:24995		lincs	LSM-34224;	;formula	C26H36N4O5
chebi:29387				disulfur		S=S	S2	InChI=1S/S2/c1-2	sulfur dimer	disulphur	Dischwefel	64.13200	MAHNFPMIPQKPPI-UHFFFAOYSA-N	disulfur		chebi:33412		cas	23550-45-0;	;gmelin	753;	;formula	S2
chebi:125305				LSM-36776		InChI=1S/C18H22N2O4/c1-13(21)19-15-10-6-3-7-11-17(22)20-16(12-24-18(15)23)14-8-4-2-5-9-14/h2-6,8-9,15-16H,7,10-12H2,1H3,(H,19,21)(H,20,22)/t15-,16+/m1/s1	AINZSMIJPNBGRE-CVEARBPZSA-N	C18H22N2O4	330.379	CC(=O)N[C@@H]1CC=CCCC(=O)N[C@@H](COC1=O)C2=CC=CC=C2		chebi:24995		lincs	LSM-36776;	;formula	C18H22N2O4
chebi:46828				quinolinate(1-)		C7H4NO4	[H+].[O-]C(=O)c1cccnc1C([O-])=O	InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1	166.11100	GJAWHXHKYYXBSV-UHFFFAOYSA-M	hydrogen pyridine-2,3-dicarboxylate		chebi:132942	chebi:46827		formula	C7H4NO4
chebi:121691				2-naphthalenyl-(4-phenyl-1-piperazinyl)methanone		BSUMYVWBDXAJKX-UHFFFAOYSA-N	C21H20N2O	316.397	C1CN(CCN1C2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4C=C3	InChI=1S/C21H20N2O/c24-21(19-11-10-17-6-4-5-7-18(17)16-19)23-14-12-22(13-15-23)20-8-2-1-3-9-20/h1-11,16H,12-15H2		chebi:48739		lincs	LSM-33134;	;formula	C21H20N2O
chebi:52654				6-carboxy-4',5'-dichloro-2',7'-dimethoxyfluorescein		IDLISIVVYLGCKO-UHFFFAOYSA-N	505.25800	COc1cc2c(Oc3c(Cl)c(O)c(OC)cc3C22OC(=O)c3ccc(cc23)C(O)=O)c(Cl)c1O	C23H14Cl2O9	InChI=1S/C23H14Cl2O9/c1-31-13-6-11-19(15(24)17(13)26)33-20-12(7-14(32-2)18(27)16(20)25)23(11)10-5-8(21(28)29)3-4-9(10)22(30)34-23/h3-7,26-27H,1-2H3,(H,28,29)	6-JOE	4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid				formula	C23H14Cl2O9
chebi:74091				(7Z,10Z,13Z,16Z)-(S)3-hydroxydocosatetraenoyl-CoA(4-)		1094.00780	C43H66N7O18P3S	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n2cnc3c(N)ncnc23	JHXLRLHTJYMVBK-QQIWTAIOSA-J	(7Z,10Z,13Z,16Z)-(S)-3-hydroxydocosatetraenoyl-CoA	InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b9-8-,12-11-,15-14-,18-17-/t31-,32+,36+,37+,38-,42+/m0/s1				formula	C43H66N7O18P3S
chebi:125185				1-azocanyl-[(2R,4R)-2-(4-hydroxybutoxy)-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone		C21H31NO4S	C1CCCN(CCC1)C(=O)C2=C[C@@H](C[C@@H](O2)OCCCCO)C3=CC=CS3	393.542	InChI=1S/C21H31NO4S/c23-12-6-7-13-25-20-16-17(19-9-8-14-27-19)15-18(26-20)21(24)22-10-4-2-1-3-5-11-22/h8-9,14-15,17,20,23H,1-7,10-13,16H2/t17-,20+/m0/s1	MROKZHDMMQEAJY-FXAWDEMLSA-N				lincs	LSM-36651;	;formula	C21H31NO4S
chebi:78083				dotriacontahexaenoate		467.7461	Dotriacontahexaenoate	[O-]C([*])=O	C32H51O2		chebi:76567	chebi:58950		formula	C32H51O2
chebi:31319				Bufogenin		ATLJNLYIJOCWJE-NEKURZDCSA-N	Bufogenin	C24H32O4	InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17?,18?,19-,20-,22+,23-,24-/m1/s1	C[C@]12CCC3C(CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@]11O[C@@H]1C[C@@H]2c1ccc(=O)oc1	Bufogein	384.509		chebi:26766		cas	465-39-4;	;kegg	D01378	C12815	C17058;	;formula	C24H32O4
chebi:119985				2,4-dichloro-6-[(2-thiazolylamino)methylidene]-1-cyclohexa-2,4-dienone		InChI=1S/C10H6Cl2N2OS/c11-7-3-6(9(15)8(12)4-7)5-14-10-13-1-2-16-10/h1-5H,(H,13,14)	273.140	QDUHIUYWZJSPNO-UHFFFAOYSA-N	C10H6Cl2N2OS	C1=CSC(=N1)NC=C2C=C(C=C(C2=O)Cl)Cl				lincs	LSM-31428;	;formula	C10H6Cl2N2OS
chebi:116066				N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		InChI=1S/C24H37N3O5/c1-16-13-26(3)17(2)15-32-21-7-6-19(25-23(28)18-8-10-31-11-9-18)12-20(21)24(29)27(4)14-22(16)30-5/h6-7,12,16-18,22H,8-11,13-15H2,1-5H3,(H,25,28)/t16-,17-,22-/m1/s1	YTFMHZRWJRHUBM-DRSNIGMVSA-N	C24H37N3O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C	447.569		chebi:24995		lincs	LSM-27522;	;formula	C24H37N3O5
chebi:94269				6-(4-morpholinyl)naphthalene-2,3-dicarbonitrile		263.295	C16H13N3O	MNPHKJOTGDBSIR-UHFFFAOYSA-N	InChI=1S/C16H13N3O/c17-10-14-7-12-1-2-16(19-3-5-20-6-4-19)9-13(12)8-15(14)11-18/h1-2,7-9H,3-6H2	C1COCCN1C2=CC3=C(C=C2)C=C(C(=C3)C#N)C#N				lincs	LSM-4895;	;formula	C16H13N3O
chebi:93279				4-[3-[2-(4-cyclobutyl-2-thiazolyl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid		412.547	CCC(CC)(CC(=O)NC1=CC=CC(=C1)C=CC2=NC(=CS2)C3CCC3)C(=O)O	BZMKNPGKXJAIDV-UHFFFAOYSA-N	InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)	C23H28N2O3S		chebi:13248		lincs	LSM-3630;	;formula	C23H28N2O3S
chebi:78938				octatriacontatetraenoic acid		octatriacontatetraenoic acids		chebi:26208	chebi:59202	chebi:27283		formula	
chebi:129236				(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		C29H32FN3O3	RFUZVCVZMIURGH-PKTNWEFCSA-N	489.582	InChI=1S/C29H32FN3O3/c1-36-23-14-12-22(13-15-23)31-29(35)32-16-4-5-17-33-26(18-32)28(27(33)19-34)21-10-8-20(9-11-21)24-6-2-3-7-25(24)30/h2-3,6-15,26-28,34H,4-5,16-19H2,1H3,(H,31,35)/t26-,27+,28+/m1/s1	COC1=CC=C(C=C1)NC(=O)N2CCCCN3[C@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC=CC=C5F				lincs	LSM-40787;	;formula	C29H32FN3O3
chebi:32584				calcium sulfate hemihydrate		plaster of Paris	Ca2H2S2O9	InChI=1S/2Ca.2H2O4S.H2O/c;;2*1-5(2,3)4;/h;;2*(H2,1,2,3,4);1H2/q2*+2;;;/p-4	290.29848	[Ca++].[Ca++].[H]O[H].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O	ZOMBKNNSYQHRCA-UHFFFAOYSA-J	calcium sulfate--water (2/1)	Gipshalbhydrat	gypsum hemihydrate	2CaSO4.H2O	calcium sulphate hemihydrate				cas	26499-65-0	10034-76-1;	;kegg	C17258;	;formula	Ca2H2S2O9
chebi:60376				alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcN-4P-(1->6)-alpha-D-GlcN-1P		940.64010	InChI=1S/C28H50N2O29P2/c29-13-18(39)16(37)11(53-24(13)59-61(48,49)50)5-51-23-14(30)19(40)22(58-60(45,46)47)12(54-23)6-52-27(25(41)42)2-10(17(38)21(56-27)9(35)4-32)55-28(26(43)44)1-7(33)15(36)20(57-28)8(34)3-31/h7-24,31-40H,1-6,29-30H2,(H,41,42)(H,43,44)(H2,45,46,47)(H2,48,49,50)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,27-,28-/m1/s1	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]3O)[C@H](N)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO	(GlcN)2 (Kdo)2 (P)2	C28H50N2O29P2	3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucose	DBLQHJLMRFEJIP-XMWKXEIYSA-N	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose	Kdo(2->4)Kdo(2->6)GlcN4P(1->6)GlcN1P				kegg	G00574;	;pmid	19767317	12230919	20000757;	;formula	C28H50N2O29P2
chebi:73238				1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)		1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphoglycerol	(19R,25S)-22,25,26-trihydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda(5)-phosphahexacosan-19-yl (9Z,12Z)-octadeca-9,12-dienoate	PG(34:2)	PG(16:0/18:2)	GPG(16:0/18:2)	Phosphatidylglycerol(34:2)	Phosphatidylglycerol(16:0/18:2omega6)	Phosphatidylglycerol(16:0/18:2)	C40H75O10P	ATBOMIWRCZXYSZ-WLGRLVTESA-N	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	GPG(16:0/18:2omega6)	746.99130	GPG(34:2)	InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46)/b13-11-,18-17-/t37-,38+/m0/s1	PG(16:0/18:2omega6)	2-linoleoyl-1-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	PG(16:0/18:2(9Z,12Z))		chebi:64961		hmdb	HMDB10575;	;formula	C40H75O10P;	;lipid_maps_instance	LMGP04010983
chebi:7968				penicilloic acid		[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC([*])=O)C(O)=O	penicilloic acids	261.27500	C9H13N2O5SR		chebi:36176		pmid	12569987;	;formula	C9H13N2O5SR
chebi:80523				6-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate		C7H7FO4	MRJAXZUNYLKGBV-CAHLUQPWSA-N	O[C@H]1C=CC=C(F)[C@]1(O)C(O)=O	InChI=1S/C7H7FO4/c8-4-2-1-3-5(9)7(4,12)6(10)11/h1-3,5,9,12H,(H,10,11)/t5-,7+/m0/s1	174.12650		chebi:61355		kegg	C16481;	;formula	C7H7FO4
chebi:73209				1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol		PI(16:0/20:4(5Z,8Z,11Z,14Z))	1-Palmitoyl-2-arachidonoyl-sn-glycero-3-phosphoinositol	C45H79O13P	[C@@H](OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(COC(=O)CCCCCCCCCCCCCCC)COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O	InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37,40-45,48-52H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H,53,54)/b13-11-,18-17-,22-20-,28-26-/t37-,40-,41-,42+,43-,44-,45-/m1/s1	Phosphatidylinositol(16:0/20:4)	1-hexadecanoyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol	2-arachidonoyl-1-hexadecanoyl-sn-glycero-3-phospho-D-myo-inositol	859.076	(2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-(hexadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	PIno(16:0/20:4omega6)	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol	Phosphatidylinositol(16:0/20:4omega6)	KIQYUSYSJTUGFZ-LSLODQAYSA-N	PI(16:0/20:4)	Phosphatidylinositol(36:4)	PIno(16:0/20:4)	PIno(36:4)	PI(36:4)	PI(16:0/20:4omega6)		chebi:90430	chebi:64890		cas	88587-97-7;	;hmdb	HMDB09789;	;formula	C45H79O13P;	;lipid_maps_instance	LMGP06010958
chebi:101976				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)OC	InChI=1S/C23H28N2O7S/c1-25(2)22(27)12-16-11-19-18-10-14(4-9-20(18)32-23(19)21(13-26)31-16)24-33(28,29)17-7-5-15(30-3)6-8-17/h4-10,16,19,21,23-24,26H,11-13H2,1-3H3/t16-,19+,21-,23-/m1/s1	C23H28N2O7S	476.545	GJVLYDQXVFQAHZ-LQOJQYNMSA-N		chebi:35358		lincs	LSM-13337;	;formula	C23H28N2O7S
chebi:42054		chebi:42048	chebi:21831		N4,N4-dimethyl-L-asparagine		beta-dimethylasparagine [misnomer]	N,N-dimethyl-L-asparagine	C6H12N2O3	N4,N4-DIMETHYL-ASPARAGINE	N(gamma),N(gamma)-dimethylasparagine	N4,N4-dimethyl-L-asparagine	(S)-2-amino-N4,N4-dimethylbutanediamic acid		chebi:21753		pdbechem	DMH;	;formula	C6H12N2O3
chebi:104979				3-ethyl-4-oxo-1-phthalazinecarboxylic acid [2-[2-(2,4-dioxo-3-thiazolidinyl)ethylamino]-2-oxoethyl] ester		C18H18N4O6S	ZQEMYFLZPKZOIC-UHFFFAOYSA-N	InChI=1S/C18H18N4O6S/c1-2-22-16(25)12-6-4-3-5-11(12)15(20-22)17(26)28-9-13(23)19-7-8-21-14(24)10-29-18(21)27/h3-6H,2,7-10H2,1H3,(H,19,23)	418.426	CCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCC(=O)NCCN3C(=O)CSC3=O				lincs	LSM-16342;	;formula	C18H18N4O6S
chebi:66602				lychnostatin 2		(3aS,4S,6R,10S,11aR)-6-(acetyloxy)-6,10-dimethyl-3-methylidene-2,7-dioxododecahydrocyclodeca[b]furan-4-yl 2-methylprop-2-enoate	InChI=1S/C21H28O7/c1-11(2)19(24)27-16-10-21(6,28-14(5)22)17(23)8-7-12(3)9-15-18(16)13(4)20(25)26-15/h12,15-16,18H,1,4,7-10H2,2-3,5-6H3/t12-,15+,16-,18-,21+/m0/s1	392.44280	HBRKQMNFEIZZOU-AGKHZPTMSA-N	[H][C@@]12C[C@@H](C)CCC(=O)[C@@](C)(C[C@H](OC(=O)C(C)=C)[C@@]1([H])C(=C)C(=O)O2)OC(C)=O	C21H28O7		chebi:47622	chebi:3992	chebi:73011		cas	128700-84-5;	;pmid	2380713;	;formula	C21H28O7
chebi:129536				[(1R)-7-methoxy-1'-(4-methylphenyl)sulfonyl-2-(phenylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		AMSIYSNHXHLWOA-SANMLTNESA-N	InChI=1S/C29H31N3O4S/c1-20-8-11-23(12-9-20)37(34,35)32-18-29(19-32)17-31(15-21-6-4-3-5-7-21)26(16-33)28-27(29)24-13-10-22(36-2)14-25(24)30-28/h3-14,26,30,33H,15-19H2,1-2H3/t26-/m0/s1	517.641	C29H31N3O4S	CC1=CC=C(C=C1)S(=O)(=O)N2CC3(C2)CN([C@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)CC6=CC=CC=C6				lincs	LSM-41087;	;formula	C29H31N3O4S
chebi:114030				(2R)-2-[(4R,5R)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		GQINMCYFQWJTAV-CLCXKQKWSA-N	InChI=1S/C20H27N3O4S/c1-14-12-23(15(2)13-24)28(25,26)20-7-6-16(17-5-4-8-22-10-17)9-18(20)27-19(14)11-21-3/h4-10,14-15,19,21,24H,11-13H2,1-3H3/t14-,15-,19+/m1/s1	405.513	C20H27N3O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@H]1CNC)[C@H](C)CO		chebi:35618		lincs	LSM-25462;	;formula	C20H27N3O4S
chebi:130199				[(2S,3R)-3-phenyl-1-(phenylmethyl)sulfonyl-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol		C1C2(CN1CCC(F)(F)F)[C@@H]([C@H](N2S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=CC=C4	454.508	InChI=1S/C22H25F3N2O3S/c23-22(24,25)11-12-26-15-21(16-26)20(18-9-5-2-6-10-18)19(13-28)27(21)31(29,30)14-17-7-3-1-4-8-17/h1-10,19-20,28H,11-16H2/t19-,20-/m1/s1	KUKMKSVFYHTUBA-WOJBJXKFSA-N	C22H25F3N2O3S				lincs	LSM-41748;	;formula	C22H25F3N2O3S
chebi:99252				2-[(1S,3S,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		397.468	PSRJUTPUZRNONK-UPSSIMKTSA-N	C22H27N3O4	InChI=1S/C22H27N3O4/c1-25(2)15-6-7-19-17(9-15)18-10-16(28-20(13-26)22(18)29-19)11-21(27)24-12-14-5-3-4-8-23-14/h3-9,16,18,20,22,26H,10-13H2,1-2H3,(H,24,27)/t16-,18+,20-,22-/m0/s1	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=N4				lincs	LSM-10631;	;formula	C22H27N3O4
chebi:71433				isopalmitoyl-CoA		isohexadecanoyl-CoA	14-methylpentadecanoyl-CoA	OUPDXZZMDVEBFS-BBECNAHFSA-N	1005.94300	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(14-methylpentadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CC(C)CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C37H66N7O17P3S/c1-25(2)15-13-11-9-7-5-6-8-10-12-14-16-28(46)65-20-19-39-27(45)17-18-40-35(49)32(48)37(3,4)22-58-64(55,56)61-63(53,54)57-21-26-31(60-62(50,51)52)30(47)36(59-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,47-48H,5-22H2,1-4H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1	isopalmitoyl-coenzyme A	14-methylpentadecanoyl-coenzyme A	C37H66N7O17P3S	isohexadecanoyl-coenzyme A		chebi:33184	chebi:85348	chebi:25271		pmid	8521864;	;formula	C37H66N7O17P3S
chebi:73677				(S)-alpha-hydroxyglutaric acid-gamma-lactone		OC(=O)[C@@H]1CCC(=O)O1	InChI=1S/C5H6O4/c6-4-2-1-3(9-4)5(7)8/h3H,1-2H2,(H,7,8)/t3-/m0/s1	(2S)-5-oxooxolane-2-carboxylic acid	(2S)-5-oxotetrahydrofuran-2-carboxylic acid	130.09870	QVADRSWDTZDDGR-VKHMYHEASA-N	C5H6O4		chebi:25384	chebi:22950		metacyc	CPD-13414;	;formula	C5H6O4;	;reaxys	1424498
chebi:38135				naphthalene-2,3-diol		160.16932	JRNGUTKWMSBIBF-UHFFFAOYSA-N	2,3-dihydroxynaphthalene	Oc1cc2ccccc2cc1O	InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H	C10H8O2	2,3-naphthalenediol	naphthalene-2,3-diol		chebi:38133		cas	92-44-4;	;beilstein	742375;	;kegg	C16213;	;gmelin	3807;	;formula	C10H8O2
chebi:69561				lobophytumin C		LOGCGPRBNXVHDX-ZCNNSNEGSA-N	(4aS,7S,8aR)-4a-methyl-7-(6-methylhepta-1,5-dien-2-yl)-1-methylidenedecahydronaphthalene	InChI=1S/C20H32/c1-15(2)8-6-9-16(3)18-11-13-20(5)12-7-10-17(4)19(20)14-18/h8,18-19H,3-4,6-7,9-14H2,1-2,5H3/t18-,19+,20-/m0/s1	C20H32	272.46810	CC(C)=CCCC(=C)[C@H]1CC[C@]2(C)CCCC(=C)[C@H]2C1				pmid	21954851;	;formula	C20H32;	;reaxys	21975508
chebi:42754				beta-garosamine		InChI=1S/C7H15NO4/c1-7(11)3-12-6(10)4(9)5(7)8-2/h4-6,8-11H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1	3-deoxy-4-C-methyl-3-methylamino-beta-L-arabinopyranose	C7H15NO4	CN[C@@H]1[C@@H](O)[C@@H](O)OC[C@]1(C)O	VXWORWYFOFDZLY-JWXFUTCRSA-N	177.19834	5-METHYL-4-METHYLAMINO-TETRAHYDRO-PYRAN-2,3,5-TRIOL		chebi:32542		pdbechem	GE3;	;formula	C7H15NO4
chebi:17685		chebi:1555	chebi:11838		3-hydroxyquinine		C20H24N2O3	[H][C@]1(C[C@@H]2CC[N@]1C[C@]2(O)C=C)[C@H](O)c1ccnc2ccc(OC)cc12	3-Hydroxyquinine	BSRUJCFCZKMFMB-YGHPHNMRSA-N	(8alpha,9R)-6'-methoxycinchonan-3,9-diol	340.41624	InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/t13-,18-,19+,20+/m0/s1				cas	78549-61-8;	;beilstein	94386;	;kegg	C07344;	;formula	C20H24N2O3
chebi:124184				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		471.633	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	InChI=1S/C27H41N3O4/c1-18-14-30(19(2)17-31)27(33)23-13-22(28-26(32)21-9-10-21)11-12-24(23)34-25(18)16-29(3)15-20-7-5-4-6-8-20/h11-13,18-21,25,31H,4-10,14-17H2,1-3H3,(H,28,32)/t18-,19-,25-/m1/s1	C27H41N3O4	RZKDUVXCVDUJNN-MPCDZSKCSA-N				lincs	LSM-35626;	;formula	C27H41N3O4
chebi:92693				4-chloro-3-nitro-1H-quinolin-2-one		C9H5ClN2O3	224.601	InChI=1S/C9H5ClN2O3/c10-7-5-3-1-2-4-6(5)11-9(13)8(7)12(14)15/h1-4H,(H,11,13)	MCYSTJLGTLBBTI-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=C(C(=O)N2)[N+](=O)[O-])Cl				lincs	LSM-2873;	;formula	C9H5ClN2O3
chebi:99651				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C22H34F3N3O5S	509.585	InChI=1S/C22H34F3N3O5S/c1-6-34(30,31)26-17-7-8-19-18(11-17)21(29)27(4)13-20(32-5)15(2)12-28(16(3)14-33-19)10-9-22(23,24)25/h7-8,11,15-16,20,26H,6,9-10,12-14H2,1-5H3/t15-,16-,20-/m1/s1	QTXSGNVPDCTZEW-JXXFODFXSA-N	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C		chebi:24995		lincs	LSM-11030;	;formula	C22H34F3N3O5S
chebi:110211				2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		InChI=1S/C28H29FN2O7S/c1-36-20-7-2-17(3-8-20)15-30-27(33)14-21-13-24-23-12-19(6-11-25(23)38-28(24)26(16-32)37-21)31-39(34,35)22-9-4-18(29)5-10-22/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24+,26-,28-/m1/s1	556.605	COC1=CC=C(C=C1)CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	C28H29FN2O7S	SQCXDLWHKVIWRB-BTBRWJRTSA-N		chebi:35358		lincs	LSM-21660;	;formula	C28H29FN2O7S
chebi:118315				3-fluoro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]benzenesulfonamide		KSBPLIKBKJINFF-CGTJXYLNSA-N	C19H27FN2O5S	InChI=1S/C19H27FN2O5S/c20-14-5-4-6-16(11-14)28(25,26)21-17-8-7-15(27-18(17)13-23)12-19(24)22-9-2-1-3-10-22/h4-6,11,15,17-18,21,23H,1-3,7-10,12-13H2/t15-,17+,18+/m0/s1	C1CCN(CC1)C(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	414.493				lincs	LSM-29764;	;formula	C19H27FN2O5S
chebi:72849				agigenin		448.63530	[H][C@]12C[C@@]3([H])[C@]4([H])C[C@@H](O)[C@@]5([H])C[C@@H](O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2	InChI=1S/C27H44O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21-,22-,23+,24+,25+,26-,27-/m1/s1	(2alpha,3beta,5alpha,6beta,25R)-spirostan-2,3,6-triol	C27H44O5	FYRLHXNMINIDCB-LEGLVIAUSA-N		chebi:36836		agr	IND21997864;	;formula	C27H44O5;	;lipid_maps_instance	LMST01080015;	;cas	55332-76-8;	;pmid	1028596	9358643	22513009;	;reaxys	4821095
chebi:106005				N-(4-fluoro-3-nitrophenyl)-3-methyl-2-thiophenecarboxamide		280.276	InChI=1S/C12H9FN2O3S/c1-7-4-5-19-11(7)12(16)14-8-2-3-9(13)10(6-8)15(17)18/h2-6H,1H3,(H,14,16)	KVINREPTTIADQN-UHFFFAOYSA-N	C12H9FN2O3S	CC1=C(SC=C1)C(=O)NC2=CC(=C(C=C2)F)[N+](=O)[O-]				lincs	LSM-17366;	;formula	C12H9FN2O3S
chebi:50405				(Z)-octadec-11-enol		C18H36O	(11Z)-octadec-11-en-1-ol	InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h7-8,19H,2-6,9-18H2,1H3/b8-7-	cis-11-octadecenol	268.47784	CCCCCC\\C=C/CCCCCCCCCCO	XMLQWXUVTXCDDL-FPLPWBNLSA-N		chebi:77396	chebi:78147		beilstein	1818012;	;formula	C18H36O
chebi:52980		chebi:52964	chebi:52419		N-hexacosanoylphytosphingosine		InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-42,44,46-47,49H,3-40H2,1-2H3,(H,45,48)/t41-,42+,44-/m0/s1	C44H89NO4	GKRXVCWVXYHWOD-KZRDWULCSA-N	N-hexacosanoyl-4-hydroxysphinganine	696.18180	cer2_26	N-(hexacosanoyl)-4-hydroxysphinganine	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexacosanamide	ceramide-2 (phytosphingosine:N-C26:0)		chebi:31998		reaxys	7319623;	;formula	696.18180	C44H89NO4
chebi:111477				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		C27H34N4O4	InChI=1S/C27H34N4O4/c1-17-14-31(18(2)16-32)27(34)22-12-20(9-10-24(22)35-25(17)13-28-3)29-26(33)11-19-15-30(4)23-8-6-5-7-21(19)23/h5-10,12,15,17-18,25,28,32H,11,13-14,16H2,1-4H3,(H,29,33)/t17-,18-,25+/m0/s1	478.584	PPWFHLCHCLIHFE-DPOKWSEZSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CNC)[C@@H](C)CO				lincs	LSM-22933;	;formula	C27H34N4O4
chebi:118088				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		InChI=1S/C26H30N2O5/c29-17-24-23(28-26(31)20-12-14-32-15-13-20)11-10-22(33-24)16-25(30)27-21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-11,20,22-24,29H,12-17H2,(H,27,30)(H,28,31)/t22-,23-,24+/m1/s1	C1COCCC1C(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	YALXHXGZPIMCNA-SMIHKQSGSA-N	C26H30N2O5	450.528				lincs	LSM-29537;	;formula	C26H30N2O5
chebi:84230				2,6,10,15-tetramethylheptadecane		2,6,10,15-tetramethylheptadecane	CCC(C)CCCCC(C)CCCC(C)CCCC(C)C	C21H44	InChI=1S/C21H44/c1-7-19(4)13-8-9-14-20(5)16-11-17-21(6)15-10-12-18(2)3/h18-21H,7-17H2,1-6H3	296.57410	ZZEQNXPBKOFTBG-UHFFFAOYSA-N		chebi:83563		pmid	25518943;	;reaxys	3043892;	;formula	C21H44;	;lipid_maps_instance	LMFA11000601
chebi:81676				7,9,12-Decaketide intermediate 1		453.44000	C20H21O10S	CC(=O)CC(=O)CC(=O)CC(=O)C1C(=O)CC(=O)CC1(O)CC(=O)CC(=O)CC(=O)S[*]				kegg	C18330;	;formula	C20H21O10S
chebi:9214				Specionin		InChI=1S/C20H26O8/c1-3-24-14-9-13-15(19(26-14)25-4-2)20(10-21)17(28-20)16(13)27-18(23)11-5-7-12(22)8-6-11/h5-8,13-17,19,21-22H,3-4,9-10H2,1-2H3/t13-,14+,15-,16+,17+,19+,20-/m1/s1	C20H26O9	Specionin	MQCIJEYGQHWJFX-VZNPGGIZSA-N	394.416	CCO[C@@H]1C[C@H]2[C@H](OC(=O)c3ccc(O)cc3)[C@@H]3O[C@]3(CO)[C@H]2[C@@H](OCC)O1		chebi:36054		cas	96944-53-5;	;kegg	C09799;	;knapsack	C00003099;	;formula	C20H26O9
chebi:91680				N-[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-9-octadecenamide		ICDMLAQPOAVWNH-UHFFFAOYSA-N	C27H45NO3	CCCCCCCCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)CO	431.652	InChI=1S/C27H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(31)28-25(23-29)22-24-18-20-26(30)21-19-24/h9-10,18-21,25,29-30H,2-8,11-17,22-23H2,1H3,(H,28,31)				lincs	LSM-1521;	;formula	C27H45NO3
chebi:98974				LSM-10353		YKOAUFLNNKQPQT-GATIMQMVSA-N	C27H27F2N3O3	479.519	InChI=1S/C27H27F2N3O3/c1-2-31-23-14-32-22(12-11-19(27(32)35)18-5-3-4-6-21(18)29)25(31)24(20(23)15-33)26(34)30-13-16-7-9-17(28)10-8-16/h3-12,20,23-25,33H,2,13-15H2,1H3,(H,30,34)/t20-,23-,24+,25+/m1/s1	CCN1[C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4F)[C@H]1[C@H]([C@@H]2CO)C(=O)NCC5=CC=C(C=C5)F				lincs	LSM-10353;	;formula	C27H27F2N3O3
chebi:116805				4-amino-N-(4-methoxyphenyl)-2-(methylthio)-5-thiazolecarboxamide		InChI=1S/C12H13N3O2S2/c1-17-8-5-3-7(4-6-8)14-11(16)9-10(13)15-12(18-2)19-9/h3-6H,13H2,1-2H3,(H,14,16)	JLAJOZJWUBPJDB-UHFFFAOYSA-N	COC1=CC=C(C=C1)NC(=O)C2=C(N=C(S2)SC)N	295.383	C12H13N3O2S2				lincs	LSM-28257;	;formula	C12H13N3O2S2
chebi:30857				selenophene		C4H4Se	131.03456	selenophene	c1cc[se]c1	InChI=1S/C4H4Se/c1-2-4-5-3-1/h1-4H	MABNMNVCOAICNO-UHFFFAOYSA-N				beilstein	103223;	;cas	288-05-1;	;gmelin	100994;	;formula	C4H4Se;	;reaxys	103223
chebi:89787				DG(20:3(5Z,8Z,11Z)/20:4(8Z,11Z,14Z,17Z)/0:0)		Diacylglycerol(20:3n9/20:4n3)	DG(20:3/20:4)	DAG(40:7)	C43H70O5	Diacylglycerol(20:3/20:4)	Diacylglycerol	Diglyceride	DG(20:3n9/20:4n3)	(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,23-26,29,31,41,44H,3-5,7,9-11,13,15-16,21-22,27-28,30,32-40H2,1-2H3/b8-6-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-/t41-/m0/s1	DG(20:3w9/20:4w3)	Diacylglycerol(40:7)	O(C[C@](CO)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])C(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O	DG(40:7)	1-Meadoyl-2-eicsoic acid	1-Meadoyl-2-eicsoate	667.015	CWKVHVZKEKWSIB-FYJQDSGBSA-N	DAG(20:3n9/20:4n3)	1-Meadoyl-2-eicsoatetraenoyl-sn-glycerol	Diacylglycerol(20:3w9/20:4w3)	DAG(20:3w9/20:4w3)	DAG(20:3/20:4)		chebi:18035		hmdb	HMDB07461;	;pmid	20671299;	;formula	C43H70O5
chebi:34533				Amaranth		604.477	C20H11N2O10S3.3Na	WLDHEUZGFKACJH-ZRUFZDNISA-K	[Na+].[Na+].[Na+].Oc1c(cc2cc(ccc2c1\\N=N\\c1ccc(c2ccccc12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O	InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/b22-21+;;;	Amaranth				cas	915-67-3;	;kegg	C14760;	;formula	C20H11N2O10S3.3Na
chebi:58553				5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate(2-)		JCAIWDXKLCEQEO-PGHZQYBFSA-K	3-methyl-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl diphosphate	InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m1/s1	ent-copalyl diphosphate	C20H33O7P2	[H][C@]12CCC(=C)[C@@H](CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CCCC2(C)C	5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate	447.41930				formula	C20H33O7P2
chebi:41135				4-phenoxy-N-(pyridin-2-ylmethyl)benzamide		C19H16N2O2	304.343	C(=O)(C1=CC=C(C=C1)OC2=CC=CC=C2)NCC=3N=CC=CC3	HVLSCZSVTCNAQX-UHFFFAOYSA-N	InChI=1S/C19H16N2O2/c22-19(21-14-16-6-4-5-13-20-16)15-9-11-18(12-10-15)23-17-7-2-1-3-8-17/h1-13H,14H2,(H,21,22)	4-phenoxy-N-[(pyridin-2-yl)methyl]benzamide		chebi:35618	chebi:22702		drugbank	DB07459;	;pdbechem	BI5;	;pmid	16169718;	;formula	C19H16N2O2;	;reaxys	10170930
chebi:112265				4-methyl-N-(8-quinolinyl)benzenesulfonamide		C16H14N2O2S	InChI=1S/C16H14N2O2S/c1-12-7-9-14(10-8-12)21(19,20)18-15-6-2-4-13-5-3-11-17-16(13)15/h2-11,18H,1H3	ZSMKPYXVUIWTCT-UHFFFAOYSA-N	298.361	CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC3=C2N=CC=C3		chebi:35358		lincs	LSM-23677;	;formula	C16H14N2O2S
chebi:87540				beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		C76H127N5O56	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	2006.82150	Galb1-3GlcNAcb1-6(Galb1-3GlcNAcb1-2)Mana1-6(Galb1-3GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C76H127N5O56/c1-17(91)77-33-47(105)58(29(13-89)119-66(33)116)130-68-34(78-18(2)92)48(106)59(30(14-90)127-68)131-74-57(115)63(135-76-65(52(110)41(99)25(9-85)126-76)137-70-37(81-21(5)95)62(45(103)28(12-88)122-70)134-73-56(114)51(109)40(98)24(8-84)125-73)46(104)32(128-74)16-118-75-64(136-69-36(80-20(4)94)61(44(102)27(11-87)121-69)133-72-55(113)50(108)39(97)23(7-83)124-72)53(111)42(100)31(129-75)15-117-67-35(79-19(3)93)60(43(101)26(10-86)120-67)132-71-54(112)49(107)38(96)22(6-82)123-71/h22-76,82-90,96-116H,6-16H2,1-5H3,(H,77,91)(H,78,92)(H,79,93)(H,80,94)(H,81,95)/t22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54-,55-,56-,57+,58-,59-,60-,61-,62-,63+,64+,65+,66-,67-,68+,69+,70+,71+,72+,73+,74+,75+,76-/m1/s1	beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->6)]-alpha-D-Man-(1->6)-[beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	VFVWCOXEJPSWCJ-KBTMZASGSA-N	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl-(1->6)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine				pmid	25568069;	;formula	C76H127N5O56
chebi:127179				4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-10-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C35H38N4O6	PVYYJUYRHZFQFU-CEFNRUSXSA-N	InChI=1S/C35H38N4O6/c1-22-18-39(23(2)21-40)33(41)28-11-7-13-30(37-35(44)36-29-12-6-9-25-8-4-5-10-27(25)29)32(28)45-31(22)20-38(3)19-24-14-16-26(17-15-24)34(42)43/h4-17,22-23,31,40H,18-21H2,1-3H3,(H,42,43)(H2,36,37,44)/t22-,23-,31-/m1/s1	610.701	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC=C(C=C5)C(=O)O)[C@H](C)CO				lincs	LSM-38739;	;formula	C35H38N4O6
chebi:77626				alpha-D-GlcpNAc-(1->2)-[alpha-D-Glcp-(1->3)]-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp		2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-[alpha-D-glucopyranosyl-(1->3)]-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranose	C34H59NO28	N-acetyl-alpha-D-glucosaminyl-(1->2)-[alpha-D-glucosyl-(1->3)]-L-glycero-alpha-D-manno-heptosyl-(1->3)-[beta-D-glucosyl-(1->4)]-L-glycero-alpha-D-manno-heptose	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-[alpha-D-glucopyranosyl-(1->3)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranose	alpha-D-Glcp-(1->3)-[alpha-D-GlcpNAc-(1->2)]-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp	InChI=1S/C34H59NO28/c1-7(41)35-13-17(47)14(44)10(4-38)55-31(13)63-29-26(60-32-20(50)18(48)15(45)11(5-39)56-32)22(52)24(8(42)2-36)59-34(29)61-27-23(53)30(54)58-25(9(43)3-37)28(27)62-33-21(51)19(49)16(46)12(6-40)57-33/h8-34,36-40,42-54H,2-6H2,1H3,(H,35,41)/t8-,9-,10+,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+/m0/s1	929.82220	alpha-D-GlcNAc-(1->2)-[alpha-D-Glc-(1->3)]-L-alpha-D-Hep-(1->3)-[beta-D-Glc-(1->4)]-L-alpha-D-Hep	XFYRLWOHJPYSLM-UVLOWRIGSA-N	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	alpha-D-Glc-(1->3)-[alpha-D-GlcNAc-(1->2)]-L-alpha-D-Hep-(1->3)-[beta-D-Glc-(1->4)]-L-alpha-D-Hep				pmid	14688137;	;formula	C34H59NO28
chebi:6755				mephentermine		RXQCGGRTAILOIN-UHFFFAOYSA-N	C11H17N	InChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3	Mephentermine	163.260	CNC(C)(C)Cc1ccccc1				cas	100-92-5;	;lincs	LSM-2396;	;kegg	C07889	D08180;	;formula	C11H17N
chebi:83674				(R)-isoconazole(1+)		C18H15Cl4N2O	InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2/p+1/t18-/m0/s1	MPIPASJGOJYODL-SFHVURJKSA-O	417.13600	(R)-isoconazole cation	[H+].Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1				formula	C18H15Cl4N2O
chebi:124056				N-[(2R,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	554.682	CNYPWWVGQUPDGP-KHOMTPLRSA-N	InChI=1S/C29H42N6O5/c1-18-15-35(20(3)17-36)28(38)22-12-9-13-23(31-27(37)24-14-19(2)32-34(24)5)26(22)40-25(18)16-33(4)29(39)30-21-10-7-6-8-11-21/h9,12-14,18,20-21,25,36H,6-8,10-11,15-17H2,1-5H3,(H,30,39)(H,31,37)/t18-,20-,25-/m0/s1	C29H42N6O5				lincs	LSM-35498;	;formula	C29H42N6O5
chebi:118936				2-cyclopropyl-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]acetamide		RLBPWNWBWPNMOA-RBZQAINGSA-N	434.528	C26H30N2O4	C1CC1CC(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC=C(C=C3)C4=CC=CC=C4	InChI=1S/C26H30N2O4/c29-17-24-23(28-26(31)14-18-6-7-18)13-12-22(32-24)15-25(30)27-16-19-8-10-21(11-9-19)20-4-2-1-3-5-20/h1-5,8-13,18,22-24,29H,6-7,14-17H2,(H,27,30)(H,28,31)/t22-,23+,24+/m0/s1				lincs	LSM-30385;	;formula	C26H30N2O4
chebi:3457				Cassinine		InChI=1S/C44H51NO17/c1-9-28-17-18-31(51)60-34-22(2)44-37(61-40(52)29-14-11-10-12-15-29)32(42(8,62-44)20-55-41(53)30-16-13-19-45-33(28)30)35(56-24(4)47)38(58-26(6)49)43(44,21-54-23(3)46)39(59-27(7)50)36(34)57-25(5)48/h10-16,19,22,28,32,34-39H,9,17-18,20-21H2,1-8H3/t22-,28-,32-,34-,35-,36+,37-,38-,39+,42+,43-,44-/m1/s1	DSIMUNJDGBYLQE-NGZMAJMFSA-N	Cassinine	CC[C@@H]1CCC(=O)O[C@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4[C@@H](OC(=O)c5ccccc5)[C@]3(O[C@@]4(C)COC(=O)c3cccnc13)[C@@H]2C	C44H51NO17	865.874				cas	62948-58-7;	;kegg	C09934;	;knapsack	C00001966;	;formula	C44H51NO17
chebi:68531				3,7-dimethyluric acid		Cn1c2[nH]c(=O)n(C)c2c(=O)[nH]c1=O	C7H8N4O3	InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)	196.16340	HMLZLHKHNBLLJD-UHFFFAOYSA-N	3,7-dimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione				kegg	C16360;	;hmdb	HMDB01982;	;formula	C7H8N4O3;	;cas	13087-49-5;	;reaxys	218966;	;pmid	22770225;	;metacyc	CPD-12482
chebi:70376				henryin		C22H32O6	FWBSIMCZPHJUNZ-SPYHJPNNSA-N	InChI=1S/C22H32O6/c1-11-13-5-6-14-21(10-28-12(2)23)15(20(3,4)8-7-16(21)24)9-17(25)22(14,18(11)26)19(13)27/h13-17,19,24-25,27H,1,5-10H2,2-4H3/t13-,14+,15-,16+,17-,19-,21+,22+/m1/s1	392.48590	[H][C@]12CC[C@@]3([H])[C@]4(COC(C)=O)[C@@H](O)CCC(C)(C)[C@@]4([H])C[C@@H](O)[C@]3([C@@H]1O)C(=O)C2=C				pmid	20949916;	;formula	C22H32O6
chebi:60086				lipid A oxoanion		lipid A oxoanions		chebi:62643		
chebi:110143				N-[[(2S,3S)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		AMHLQJBMVIBTQJ-RZQQEMMASA-N	431.526	C23H33N3O5	InChI=1S/C23H33N3O5/c1-15-11-26(16(2)13-27)23(29)19-9-18(17-7-5-6-8-17)10-24-22(19)31-20(15)12-25(3)21(28)14-30-4/h7,9-10,15-16,20,27H,5-6,8,11-14H2,1-4H3/t15-,16+,20+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO		chebi:35618		lincs	LSM-21570;	;formula	C23H33N3O5
chebi:7775				ononin		430.40470	Ononin	3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside	Formononetin glucoside	InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1	COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1=O	4'-methoxyisoflavone-7-O-beta-D-glucopyranoside	MGJLSBDCWOSMHL-MIUGBVLSSA-N	Formononetin 7-O-glucoside	C22H22O9	formononetin 7-O-beta-D-glucopyranoside		chebi:38756	chebi:74630	chebi:22798		pmid	22926873	20735814;	;beilstein	63067;	;kegg	C10509;	;hmdb	HMDB33987;	;wikipedia	Ononin;	;formula	C22H22O9;	;lipid_maps_instance	LMPK12050014;	;cas	486-62-4;	;metacyc	ONONIN;	;knapsack	C00002553;	;reaxys	63067
chebi:101188				LSM-12557		C37H46N4O4	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H](CC4=CC=CC=C4)N(C)C)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C37H46N4O4/c1-25-21-41(26(2)23-42)37(44)35-34(30-18-12-13-19-31(30)40(35)6)29-17-11-10-16-28(29)24-45-33(25)22-39(5)36(43)32(38(3)4)20-27-14-8-7-9-15-27/h7-19,25-26,32-33,42H,20-24H2,1-6H3/t25-,26-,32-,33+/m1/s1	UJZHWGMAKJZUOC-JRRLLMCYSA-N	610.787				lincs	LSM-12557;	;formula	C37H46N4O4
chebi:3200				bryostatins		Bryostatins		chebi:25106		wikipedia	Bryostatin;	;formula	
chebi:107423				N-(1-adamantyl)-6-(3,5-dimethyl-1-pyrazolyl)-1,2,4,5-tetrazin-3-amine		CC1=CC(=NN1C2=NN=C(N=N2)NC34CC5CC(C3)CC(C5)C4)C	325.412	InChI=1S/C17H23N7/c1-10-3-11(2)24(23-10)16-21-19-15(20-22-16)18-17-7-12-4-13(8-17)6-14(5-12)9-17/h3,12-14H,4-9H2,1-2H3,(H,18,19,20)	C17H23N7	MZJQFYGLAXOAGY-UHFFFAOYSA-N		chebi:39321		lincs	LSM-18777;	;formula	C17H23N7
chebi:129788				4-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		C26H33N3O4S	InChI=1S/C26H33N3O4S/c1-18-14-29(19(2)17-30)34(31,32)26-11-10-23(22-8-6-20(13-27)7-9-22)12-24(26)33-25(18)16-28(3)15-21-4-5-21/h6-12,18-19,21,25,30H,4-5,14-17H2,1-3H3/t18-,19+,25-/m0/s1	483.625	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	DPPRDHUULHYEIR-CEYNDMKZSA-N		chebi:18379		lincs	LSM-41339;	;formula	C26H33N3O4S
chebi:104497				(4R,7R,8R)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C	C30H37ClN6O6	CNFQIZJMIVHXMW-KABRZNFWSA-N	InChI=1S/C30H37ClN6O6/c1-17-14-37(30(40)34-27-19(3)35-43-20(27)4)18(2)16-42-25-12-11-23(13-24(25)28(38)36(5)15-26(17)41-6)33-29(39)32-22-9-7-21(31)8-10-22/h7-13,17-18,26H,14-16H2,1-6H3,(H,34,40)(H2,32,33,39)/t17-,18-,26+/m1/s1	613.105		chebi:24995		lincs	LSM-15861;	;formula	C30H37ClN6O6
chebi:6958				Mivacurium		COc1cc2CC[N+](C)(CCCOC(=O)CC\\C=C\\CCC(=O)OCCC[N+]3(C)CCc4cc(OC)c(OC)cc4[C@H]3Cc3cc(OC)c(OC)c(OC)c3)[C@H](Cc3cc(OC)c(OC)c(OC)c3)c2cc1OC	ILVYCEVXHALBSC-OTBYEXOQSA-N	1029.263	C58H80N2O14	Mivacurium	InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59?,60?/m1/s1				cas	106791-40-6;	;kegg	C07550;	;formula	C58H80N2O14
chebi:4401				Denudatin B		COc1ccc(cc1OC)[C@H]1OC2=CC(=O)C(CC=C)=C[C@@]2(OC)[C@@H]1C	356.413	Denudatin B	VDYACOATPFOZIO-HBUDHLSFSA-N	InChI=1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+,21-/m1/s1	C21H24O5				cas	87402-88-8;	;kegg	C10554;	;knapsack	C00000671;	;formula	C21H24O5
chebi:82091				Cloethocarb		PITWUHDDNUVBPT-UHFFFAOYSA-N	CNC(=O)Oc1ccccc1OC(CCl)OC	C11H14ClNO4	259.68600	InChI=1S/C11H14ClNO4/c1-13-11(14)17-9-6-4-3-5-8(9)16-10(7-12)15-2/h3-6,10H,7H2,1-2H3,(H,13,14)		chebi:35618		cas	51487-69-5;	;kegg	C18951;	;formula	C11H14ClNO4
chebi:114599				4-[4-(2-furanylmethyl)-5-(3-phenylprop-2-enylthio)-1,2,4-triazol-3-yl]pyridine		RVJUHENLPLOUPV-UHFFFAOYSA-N	InChI=1S/C21H18N4OS/c1-2-6-17(7-3-1)8-5-15-27-21-24-23-20(18-10-12-22-13-11-18)25(21)16-19-9-4-14-26-19/h1-14H,15-16H2	C1=CC=C(C=C1)C=CCSC2=NN=C(N2CC3=CC=CO3)C4=CC=NC=C4	C21H18N4OS	374.461				lincs	LSM-26061;	;formula	C21H18N4OS
chebi:126679				4-(dimethylamino)-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		PSOBHRQFTWDSLH-WWMYMODYSA-N	InChI=1S/C23H38N4O6S/c1-16-13-27(17(2)15-28)23(30)19-12-18(24-22(29)8-7-11-25(3)4)9-10-20(19)33-21(16)14-26(5)34(6,31)32/h9-10,12,16-17,21,28H,7-8,11,13-15H2,1-6H3,(H,24,29)/t16-,17+,21+/m1/s1	C23H38N4O6S	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	498.638				lincs	LSM-38242;	;formula	C23H38N4O6S
chebi:129130				(6R,7S,8R)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CNCC(=O)N4[C@H]3CO	BAFUBLVGEUEBCN-BQFCYCMXSA-N	C18H22N2O2	298.380	InChI=1S/C18H22N2O2/c21-11-16-18(15-9-19-10-17(22)20(15)16)14-7-5-13(6-8-14)12-3-1-2-4-12/h3,5-8,15-16,18-19,21H,1-2,4,9-11H2/t15-,16-,18-/m0/s1				lincs	LSM-40681;	;formula	C18H22N2O2
chebi:106183				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		471.590	C26H37N3O5	InChI=1S/C26H37N3O5/c1-18-15-29(19(2)17-30)26(32)22-13-20(9-8-12-33-4)14-27-24(22)34-23(18)16-28(3)25(31)21-10-6-5-7-11-21/h13-14,18-19,21,23,30H,5-7,10-12,15-17H2,1-4H3/t18-,19+,23-/m0/s1	LMEKMJWGWXFVOU-YYDVJCTNSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)C3CCCCC3)[C@H](C)CO		chebi:35618		lincs	LSM-17544;	;formula	C26H37N3O5
chebi:67534				terprenin		3',6'-dimethoxy-4-[(3-methylbut-2-en-1-yl)oxy]-1,1':4',1''-terphenyl-2',3,4''-triol	XPNTUFZVLSDQBO-UHFFFAOYSA-N	C25H26O6	422.47030	InChI=1S/C25H26O6/c1-15(2)11-12-31-21-10-7-17(13-20(21)27)23-22(29-3)14-19(25(30-4)24(23)28)16-5-8-18(26)9-6-16/h5-11,13-14,26-28H,12H2,1-4H3	COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(OCC=C(C)C)c(O)c1		chebi:51681		reaxys	8017093;	;formula	C25H26O6;	;pmid	21486068
chebi:28881		chebi:7212		2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose		MNLRQHMNZILYPY-MKFCKLDKSA-M	N-Acetylmuramate	C11H18NO8	N-acetyl-D-muramate	292.26256	2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose	C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C([O-])=O	InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-1/t4-,6-,7-,8-,9-,11?/m1/s1		chebi:47978		kegg	C02713;	;formula	C11H18NO8
chebi:79741				8-Hydroxy-3,4-dichlorodibenzofuran		6,7-Dichloro-2-dibenzofuranol	253.08100	InChI=1S/C12H6Cl2O2/c13-9-3-2-7-8-5-6(15)1-4-10(8)16-12(7)11(9)14/h1-5,15H	Oc1ccc2oc3c(Cl)c(Cl)ccc3c2c1	C12H6Cl2O2	QEQWUOYIDHZUEL-UHFFFAOYSA-N				kegg	C15239;	;formula	C12H6Cl2O2
chebi:95794				N-[[(4S,5S)-8-(2-fluorophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		C24H31FN2O6S	InChI=1S/C24H31FN2O6S/c1-16-12-27(17(2)14-28)34(30,31)23-10-9-18(19-7-5-6-8-20(19)25)11-21(23)33-22(16)13-26(3)24(29)15-32-4/h5-11,16-17,22,28H,12-15H2,1-4H3/t16-,17+,22+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO	494.578	YKCDBQLHOOFCLT-GSHUGGBRSA-N				lincs	LSM-7173;	;formula	C24H31FN2O6S
chebi:109465				1-[2-[(4-chlorophenoxy)methyl]-4-thiazolyl]ethanone		BKMKHUOYYSYZRD-UHFFFAOYSA-N	267.733	C12H10ClNO2S	InChI=1S/C12H10ClNO2S/c1-8(15)11-7-17-12(14-11)6-16-10-4-2-9(13)3-5-10/h2-5,7H,6H2,1H3	CC(=O)C1=CSC(=N1)COC2=CC=C(C=C2)Cl		chebi:35618		lincs	LSM-20862;	;formula	C12H10ClNO2S
chebi:70519				Meliasenin K		(20R,24RS)-hydroperoxyeupha-7,25-diene-3beta,16beta-diol	InChI=1S/C30H50O4/c1-18(2)23(34-33)11-9-19(3)26-22(31)17-30(8)21-10-12-24-27(4,5)25(32)14-15-28(24,6)20(21)13-16-29(26,30)7/h10,19-20,22-26,31-33H,1,9,11-17H2,2-8H3/t19-,20+,22+,23?,24+,25+,26-,28-,29+,30-/m1/s1	WUTWJINSEQBSKE-CPIFWBBJSA-N	C30H50O4	474.71560	[H][C@]12CC[C@@]3(C)[C@]([H])([C@H](C)CCC(OO)C(C)=C)[C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C				pmid	20961091;	;formula	C30H50O4
chebi:118279				N-[2-[(2R,5S,6R)-5-[[(3-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyridin-4-ylacetamide		CAUJNQQMPJLGLW-AABGKKOBSA-N	430.473	C22H27FN4O4	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)CC2=CC=NC=C2)CO)NC(=O)NC3=CC(=CC=C3)F	InChI=1S/C22H27FN4O4/c23-16-2-1-3-17(13-16)26-22(30)27-19-5-4-18(31-20(19)14-28)8-11-25-21(29)12-15-6-9-24-10-7-15/h1-3,6-7,9-10,13,18-20,28H,4-5,8,11-12,14H2,(H,25,29)(H2,26,27,30)/t18-,19+,20+/m1/s1				lincs	LSM-29728;	;formula	C22H27FN4O4
chebi:123168				2-[(3-acetyl-5-oxo-4H-imidazol-2-yl)thio]-N-(4,5-diphenyl-2-thiazolyl)acetamide		450.536	CC(=O)N1CC(=O)N=C1SCC(=O)NC2=NC(=C(S2)C3=CC=CC=C3)C4=CC=CC=C4	C22H18N4O3S2	HBQHPKOIOXLHHD-UHFFFAOYSA-N	InChI=1S/C22H18N4O3S2/c1-14(27)26-12-17(28)24-22(26)30-13-18(29)23-21-25-19(15-8-4-2-5-9-15)20(31-21)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,23,25,29)				lincs	LSM-34610;	;formula	C22H18N4O3S2
chebi:108105				N'-[(3-methyl-5-oxo-1-phenyl-4-pyrazolylidene)methyl]acetohydrazide		258.276	InChI=1S/C13H14N4O2/c1-9-12(8-14-15-10(2)18)13(19)17(16-9)11-6-4-3-5-7-11/h3-8,14H,1-2H3,(H,15,18)	CC1=NN(C(=O)C1=CNNC(=O)C)C2=CC=CC=C2	C13H14N4O2	IMAGAAKFZMXNKO-UHFFFAOYSA-N				lincs	LSM-19482;	;formula	C13H14N4O2
chebi:102922				LSM-14268		DXVJXLONGZUJOS-MISYRCLQSA-N	C23H31N3O5	429.510	InChI=1S/C23H31N3O5/c1-25-12-5-8-21(27)26(2)15-20-19(29-3)10-9-17(31-20)11-13-30-22-16(14-24)6-4-7-18(22)23(25)28/h4,6-7,17,19-20H,5,8-13,15H2,1-3H3/t17-,19-,20-/m1/s1	CN1CCCC(=O)N(C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C1=O)C#N)OC)C		chebi:24995		lincs	LSM-14268;	;formula	C23H31N3O5
chebi:126558				LSM-38122		C1[C@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)C3=CC(=CC=C3)F)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	InChI=1S/C28H25FN2O3/c29-23-8-4-7-22(15-23)28(34)30-16-24-27(25(18-32)31(24)26(33)17-30)21-13-11-20(12-14-21)10-9-19-5-2-1-3-6-19/h1-15,24-25,27,32H,16-18H2/t24-,25-,27+/m0/s1	C28H25FN2O3	456.509	QXMNWFOSYHIOCR-OHSXHVKISA-N				lincs	LSM-38122;	;formula	C28H25FN2O3
chebi:35037				tris(2-chloroethyl) phosphate		Tris(chloroethyl)phosphate	C6H12Cl3O4P	HQUQLFOMPYWACS-UHFFFAOYSA-N	ClCCOP(=O)(OCCCl)OCCCl	tris(2-chloroethyl) phosphate	InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2	Tris(beta-chloroethyl) phosphate	Phosphoric acid, tris(2-chloroethyl)ester	285.48894	Tri(2-chloroethyl) phosphate	Tris(2-chloroethyl) orthophosphate				wikipedia	Tris(2-chloroethyl)_phosphate;	;beilstein	1710938;	;kegg	C14445;	;formula	C6H12Cl3O4P;	;cas	115-96-8;	;pmid	19462192;	;reaxys	1710938
chebi:29812				nitridooxidocarbonate(.2-)		GRCCOBOKTXPSDN-UHFFFAOYSA-M	CNO	42.01684	[O-][C]=[N-]	OCN(.2-)	InChI=1S/CHNO/c2-1-3/h(H-,2,3)/q-1/p-1	nitridooxidocarbonate(.2-)				formula	CNO
chebi:83285				(R)-piperalin		330.24900	BZGLBXYQOMFXAU-GFCCVEGCSA-N	InChI=1S/C16H21Cl2NO2/c1-12-5-2-3-8-19(12)9-4-10-21-16(20)13-6-7-14(17)15(18)11-13/h6-7,11-12H,2-5,8-10H2,1H3/t12-/m1/s1	C[C@@H]1CCCCN1CCCOC(=O)c1ccc(Cl)c(Cl)c1	3-[(2R)-2-methylpiperidin-1-yl]propyl 3,4-dichlorobenzoate	C16H21Cl2NO2		chebi:83284		formula	C16H21Cl2NO2
chebi:126378				N-[[(2S,3R,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methoxyethyl)acetamide		CC(=O)N(CCOC)C[C@@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3	InChI=1S/C21H30N2O4/c1-15(25)22(11-12-27-2)13-18-20(16-7-4-3-5-8-16)19(14-24)23(18)21(26)17-9-6-10-17/h3-5,7-8,17-20,24H,6,9-14H2,1-2H3/t18-,19+,20-/m1/s1	C21H30N2O4	OSQWNWVEMCGIBH-HSALFYBXSA-N	374.475				lincs	LSM-37943;	;formula	C21H30N2O4
chebi:107046				1,3-dimethyl-8-[[methyl-(phenylmethyl)amino]methyl]-7-(2-methylpropyl)purine-2,6-dione		InChI=1S/C20H27N5O2/c1-14(2)11-25-16(13-22(3)12-15-9-7-6-8-10-15)21-18-17(25)19(26)24(5)20(27)23(18)4/h6-10,14H,11-13H2,1-5H3	C20H27N5O2	369.461	CC(C)CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN(C)CC3=CC=CC=C3	VRCUOVJQCGDQBM-UHFFFAOYSA-N				lincs	LSM-18400;	;formula	C20H27N5O2
chebi:67296				7-deacetylgedunin		C26H32O6	440.52870	CC1(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)c3ccoc3)[C@@]2(C)C=CC1=O	(4aR,6R,6aS,6bR,7aS,10R,10aS,12aR,12bR)-10-(furan-3-yl)-6-hydroxy-4,4,6a,10a,12b-pentamethyl-4a,5,6,6a,10,10a,11,12,12a,12b-decahydronaphtho[2,1-f]oxireno[d]isochromene-3,8(4H,7aH)-dione	7-deacetoxy-7alpha-hydroxygedunin	InChI=1S/C26H32O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)9-7-17(22)27)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)32-20/h7-9,11,13,15-16,18-20,28H,6,10,12H2,1-5H3/t15-,16+,18-,19+,20-,23-,24+,25+,26-/m1/s1	(5alpha,7alpha,13alpha,14beta,15beta,17aalpha)-14,15:21,23-diepoxy-7-hydroxy-4,4,8-trimethyl-D-homo-24-nor-17-oxachlola-1,20-,22-triene-3,16-dione	deacetylgedunin	HCEYJYMNIQHPPK-DXTZDJJUSA-N		chebi:32955	chebi:36130	chebi:18946	chebi:51689		cas	10314-90-6;	;agr	IND43726963;	;pmid	19003936	22659195	21381696	21733687;	;formula	C26H32O6;	;reaxys	5838176
chebi:83638				2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide		COCC(C)N(C(=O)CCl)c1c(C)csc1C	InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3	2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide	JLYFCTQDENRSOL-UHFFFAOYSA-N	C12H18ClNO2S	275.79500		chebi:25698		formula	C12H18ClNO2S
chebi:106051				1-(3,4-dimethylphenyl)-3-(2-pyrimidinylthio)pyrrolidine-2,5-dione		C16H15N3O2S	UIYJICROOQGZQK-UHFFFAOYSA-N	CC1=C(C=C(C=C1)N2C(=O)CC(C2=O)SC3=NC=CC=N3)C	InChI=1S/C16H15N3O2S/c1-10-4-5-12(8-11(10)2)19-14(20)9-13(15(19)21)22-16-17-6-3-7-18-16/h3-8,13H,9H2,1-2H3	313.376				lincs	LSM-17412;	;formula	C16H15N3O2S
chebi:4789				Encecalin		COc1cc2OC(C)(C)C=Cc2cc1C(C)=O	232.276	WXVLCNREBFDEKS-UHFFFAOYSA-N	C14H16O3	InChI=1S/C14H16O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h5-8H,1-4H3	Encecalin				cas	20628-09-5;	;kegg	C09005;	;knapsack	C00002426;	;formula	C14H16O3
chebi:113348				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C24H37N5O3	443.583	InChI=1S/C24H37N5O3/c1-18-7-9-21(10-8-18)14-27(4)15-23-19(2)13-28(20(3)16-30)24(31)6-5-11-29-22(17-32-23)12-25-26-29/h7-10,12,19-20,23,30H,5-6,11,13-17H2,1-4H3/t19-,20+,23+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)C)[C@@H](C)CO	WGPDLCVCGOLGPE-QTEQDKRBSA-N		chebi:24995		lincs	LSM-24759;	;formula	C24H37N5O3
chebi:107648				3-(3,4-dimethoxy-5-phenylmethoxyphenyl)-5-hydroxy-6-methoxy-7-phenylmethoxy-1-benzopyran-4-one		BDFCYBFDARSRDM-UHFFFAOYSA-N	C32H28O8	COC1=C(C(=CC(=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OC	InChI=1S/C32H28O8/c1-35-25-14-22(15-26(31(25)36-2)38-17-20-10-6-4-7-11-20)23-19-40-24-16-27(39-18-21-12-8-5-9-13-21)32(37-3)30(34)28(24)29(23)33/h4-16,19,34H,17-18H2,1-3H3	540.561		chebi:38756		lincs	LSM-19019;	;formula	C32H28O8
chebi:32716				D-tryptophanate		203.21732	D-tryptophanate	C11H11N2O2	QIVBCDIJIAJPQS-SECBINFHSA-M	(2R)-2-amino-3-(1H-indol-3-yl)propanoate	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p-1/t9-/m1/s1	N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O	D-tryptophan anion		chebi:32727		beilstein	6847890;	;gmelin	331344;	;formula	C11H11N2O2
chebi:83488				fipronil-sulfide		C12H4Cl2F6N4S	Nc1c(SC(F)(F)F)c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N	FQXWEKADCSXYOC-UHFFFAOYSA-N	421.14800	InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2	5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfanyl]-1H-pyrazole-3-carbonitrile		chebi:18379	chebi:16385	chebi:23697		cas	120067-83-6;	;pmid	11337886	22097792	23785993;	;formula	C12H4Cl2F6N4S;	;reaxys	5835917
chebi:120211				4-chloro-N-[(2R,3R,6R)-6-[2-[4-(3-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		C1C[C@H]([C@@H](O[C@H]1CCN2C=C(N=N2)C3=CC(=CC=C3)F)CO)NS(=O)(=O)C4=CC=C(C=C4)Cl	494.969	CDLJASURWSOPPJ-UZKOGDIHSA-N	InChI=1S/C22H24ClFN4O4S/c23-16-4-7-19(8-5-16)33(30,31)26-20-9-6-18(32-22(20)14-29)10-11-28-13-21(25-27-28)15-2-1-3-17(24)12-15/h1-5,7-8,12-13,18,20,22,26,29H,6,9-11,14H2/t18-,20-,22+/m1/s1	C22H24ClFN4O4S				lincs	LSM-31654;	;formula	C22H24ClFN4O4S
chebi:58287				heparosan-N-sulfate D-glucuronate		H2O(C12H17NO13S)n	heparosan-N-sulfate D-glucuronate		chebi:29067	chebi:85307	chebi:63551	chebi:61660		formula	H2O(C12H17NO13S)n
chebi:72891				cardiolipin 70:5(2-)		C79H142O17P2	CL 70:5		chebi:62237		pmid	19656950	18373617	18454555	16449763	18703489;	;formula	C79H142O17P2
chebi:100746				N-[(2R,4aS,12aS)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-thiophenecarboxamide		CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CS4)CC(=O)NCC5=CC(=CC=C5)OC	InChI=1S/C29H31N3O6S/c1-32-23-10-9-21(15-27(33)30-16-18-5-3-6-20(13-18)36-2)38-25(23)17-37-24-11-8-19(14-22(24)29(32)35)31-28(34)26-7-4-12-39-26/h3-8,11-14,21,23,25H,9-10,15-17H2,1-2H3,(H,30,33)(H,31,34)/t21-,23+,25-/m1/s1	549.640	DZYZVJKKUJSUJU-NMVJMZGASA-N	C29H31N3O6S				lincs	LSM-12120;	;formula	C29H31N3O6S
chebi:93695				5-(3,7,11-trimethyldodeca-2,6,10-trienylthio)-1H-1,2,4-triazole		InChI=1S/C17H27N3S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-21-17-18-13-19-20-17/h7,9,11,13H,5-6,8,10,12H2,1-4H3,(H,18,19,20)	CC(=CCCC(=CCCC(=CCSC1=NC=NN1)C)C)C	C17H27N3S	305.483	QFXNCKFWHATRCH-UHFFFAOYSA-N				lincs	LSM-4178;	;formula	C17H27N3S
chebi:92588				(4-fluorophenyl)-[1-(4-thieno[2,3-d]pyrimidinyl)-4-piperidinyl]methanone		C1CN(CCC1C(=O)C2=CC=C(C=C2)F)C3=C4C=CSC4=NC=N3	InChI=1S/C18H16FN3OS/c19-14-3-1-12(2-4-14)16(23)13-5-8-22(9-6-13)17-15-7-10-24-18(15)21-11-20-17/h1-4,7,10-11,13H,5-6,8-9H2	OGEOPCYGVYMXDV-UHFFFAOYSA-N	341.404	C18H16FN3OS		chebi:76224		lincs	LSM-2735;	;formula	C18H16FN3OS
chebi:100365				(2S,3S,3aR,9bR)-2-[3,4-dihydro-1H-isoquinolin-2-yl(oxo)methyl]-7-(2-fluorophenyl)-3-(hydroxymethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizin-6-one		FZFLVCQZKXFTSN-MHOPESGUSA-N	459.513	C1CN(CC2=CC=CC=C21)C(=O)[C@@H]3[C@H]([C@@H]4CN5C(=CC=C(C5=O)C6=CC=CC=C6F)[C@@H]4N3)CO	InChI=1S/C27H26FN3O3/c28-22-8-4-3-7-18(22)19-9-10-23-24-20(14-31(23)26(19)33)21(15-32)25(29-24)27(34)30-12-11-16-5-1-2-6-17(16)13-30/h1-10,20-21,24-25,29,32H,11-15H2/t20-,21-,24+,25-/m0/s1	C27H26FN3O3				lincs	LSM-11740;	;formula	C27H26FN3O3
chebi:100693				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		VGDFEWNPUKUXSQ-QYZOEREBSA-N	C1CCN(CC1)CCNC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3	C21H30N4O4	402.488	InChI=1S/C21H30N4O4/c26-15-19-18(24-21(28)16-5-4-8-22-14-16)7-6-17(29-19)13-20(27)23-9-12-25-10-2-1-3-11-25/h4-8,14,17-19,26H,1-3,9-13,15H2,(H,23,27)(H,24,28)/t17-,18+,19+/m1/s1		chebi:25529		lincs	LSM-12067;	;formula	C21H30N4O4
chebi:9638				torulene		CC(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C	C40H54	AIBOHNYYKWYQMM-MXBSLTGDSA-N	534.85680	torulene	(3'E)-3',4'-didehydro-beta,psi-carotene	InChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30H,17,28,31H2,1-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+				kegg	C08613;	;formula	C40H54;	;cas	547-23-9;	;metacyc	CPD-7953;	;reaxys	2489040;	;knapsack	C00003786;	;pmid	15168092	1475263	20002186	18812228	17493127	18982370	17610084	17898860
chebi:97932				[(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-morpholin-4-ylmethanone		C30H34FN3O4S	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC=C4F)C(=O)N5CCOCC5	551.674	InChI=1S/C30H34FN3O4S/c1-30(2,3)39(37)34-19-22-18-25(29(36)33-12-15-38-16-13-33)32-28(27(22)26(34)11-14-35)21-8-6-7-20(17-21)23-9-4-5-10-24(23)31/h4-10,17-18,26,35H,11-16,19H2,1-3H3/t26-,39-/m1/s1	WDBGCMALGZQRLR-FMARWTIOSA-N				lincs	LSM-9311;	;formula	C30H34FN3O4S
chebi:116757				4-amino-5-[(3-ethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3H-thiazol-2-one		C12H12N2O3S	CCOC1=CC(=CC2=C(NC(=O)S2)N)C=CC1=O	264.302	CKWFKQZAMMLTOU-UHFFFAOYSA-N	InChI=1S/C12H12N2O3S/c1-2-17-9-5-7(3-4-8(9)15)6-10-11(13)14-12(16)18-10/h3-6H,2,13H2,1H3,(H,14,16)				lincs	LSM-28209;	;formula	C12H12N2O3S
chebi:133717				gamma-Glu-Thr(1-)		247.226	C9H15N2O6	(2S)-2-azaniumyl-5-{[(1S,2R)-1-carboxylato-2-hydroxypropyl]amino}-5-oxopentanoate	gamma-glutamylthreoninate	C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])[C@H](O)C)[O-]	GWNXFCYUJXASDX-ZDLURKLDSA-M	InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)/p-1/t4-,5+,7+/m1/s1	L-gamma-glutamyl-L-threoninate	L-gamma-Glu-L-Thr(1-)				formula	C9H15N2O6
chebi:45684				1-(ISOPROPYLAMINO)-3-(1-NAPHTHYLOXY)-2-PROPANOL		259.34348	InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1	[H]O[C@]([H])(C([H])([H])Oc1c([H])c([H])c([H])c2c([H])c([H])c([H])c([H])c12)C([H])([H])N([H])C([H])(C([H])([H])[H])C([H])([H])[H]	1-(ISOPROPYLAMINO)-3-(1-NAPHTHYLOXY)-2-PROPANOL	(2S)-1-[(1-methylethyl)amino]-3-(naphthalen-1-yloxy)propan-2-ol	AQHHHDLHHXJYJD-AWEZNQCLSA-N	C16H21NO2				lincs	LSM-5318;	;pdbechem	SNP;	;formula	C16H21NO2
chebi:58827				precorrin-2(7-)		C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\\C2=C\\c3[nH]c(Cc4[nH]c(\\C=C5/N=C(/C=C1\\[NH2+]2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O	InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-7/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1	C42H41N4O16	OQIIYZQTTMKFAU-ZNLOQLQNSA-G	3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxylatomethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate	857.79210	precorrin-2	precorrin-2 heptaanion		chebi:59140		formula	C42H41N4O16
chebi:99007				(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(2-methoxyphenyl)phenyl]-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		584.731	C33H36N4O4S	InChI=1S/C33H36N4O4S/c1-33(2,3)42(40)37-21-25-19-27(32(39)35-20-22-12-15-34-16-13-22)36-31(30(25)28(37)14-17-38)24-9-7-8-23(18-24)26-10-5-6-11-29(26)41-4/h5-13,15-16,18-19,28,38H,14,17,20-21H2,1-4H3,(H,35,39)/t28-,42-/m1/s1	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC=C4OC)C(=O)NCC5=CC=NC=C5	VTKOTAQLGFRVGB-VOLSFDEHSA-N				lincs	LSM-10386;	;formula	C33H36N4O4S
chebi:46864				3-carboxypyridine-4-carboxylate		MUYSADWCWFFZKR-UHFFFAOYSA-M	InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1	OC(=O)c1cnccc1C([O-])=O	3-carboxypyridine-4-carboxylate	C7H4NO4	3-carboxyisonicotinate	166.11100		chebi:46862		gmelin	2366212;	;formula	C7H4NO4
chebi:122913				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		InChI=1S/C30H33N3O6/c1-18(19-6-4-3-5-7-19)31-28(35)16-23-15-25-24-14-21(10-13-26(24)39-29(25)27(17-34)38-23)33-30(36)32-20-8-11-22(37-2)12-9-20/h3-14,18,23,25,27,29,34H,15-17H2,1-2H3,(H,31,35)(H2,32,33,36)/t18-,23+,25-,27-,29+/m0/s1	C30H33N3O6	HXJPIEDLBOYUCY-PCIULKPKSA-N	531.601	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)OC				lincs	LSM-34356;	;formula	C30H33N3O6
chebi:91363				4-[4-amino-5-(7-methoxy-2-indolylidene)-1H-imidazo[5,1-f][1,2,4]triazin-7-yl]-1-cyclohexanecarboxylic acid		InChI=1S/C21H22N6O3/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29/h2-4,9-12H,5-8,22H2,1H3,(H,23,24)(H,28,29)	C21H22N6O3	COC1=CC=CC2=CC(=C3C4=C(N=CNN4C(=N3)C5CCC(CC5)C(=O)O)N)N=C21	CDNMDRUIGNHEMR-UHFFFAOYSA-N	406.439				lincs	LSM-1063;	;formula	C21H22N6O3
chebi:68150				(-)-Isoshyobunone		220.35050	C15H24O	(3S,6S)-6-Isopropyl-2-isopropylidene-3-methyl-3-vinylcyclohexanone	InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12H,1,8-9H2,2-6H3/t12-,15+/m0/s1	CC(C)[C@@H]1CC[C@@](C)(C=C)C(=C(C)C)C1=O	YMIHAYABXZORPU-SWLSCSKDSA-N				pmid	21563811;	;formula	C15H24O
chebi:64974				(-)-microperfuranone		C17H14O3	OC1OC(=O)C(=C1Cc1ccccc1)c1ccccc1	microperfuranone	(-)-4-benzyl-5-hydroxy-3-phenylfuran-2(5H)-one	InChI=1S/C17H14O3/c18-16-14(11-12-7-3-1-4-8-12)15(17(19)20-16)13-9-5-2-6-10-13/h1-10,16,18H,11H2	MFURXTOJWOOSEM-UHFFFAOYSA-N	266.29130		chebi:50523		pmid	16595963	22627757	16872131;	;formula	C17H14O3;	;reaxys	18561504
chebi:5614				Haloprogin		HALOTEX (TN)	Haloprogin	C9H4Cl3IO				cas	777-11-7;	;kegg	D00339;	;formula	C9H4Cl3IO
chebi:2155				6,8-di-(3,3-dimethylallyl)chrysin		6,8-Di-(3,3-DMA)chrysin	InChI=1S/C25H26O4/c1-15(2)10-12-18-23(27)19(13-11-16(3)4)25-22(24(18)28)20(26)14-21(29-25)17-8-6-5-7-9-17/h5-11,14,27-28H,12-13H2,1-4H3	5,7-dihydroxy-6,8-bis(3-methylbut-2-en-1-yl)-2-phenyl-4H-1-benzopyran-4-one	6,8-Di-DMA-chrysin	390.47150	RGGJEENSFLRVRP-UHFFFAOYSA-N	C25H26O4	CC(C)=CCc1c(O)c(CC=C(C)C)c2oc(cc(=O)c2c1O)-c1ccccc1		chebi:52267		kegg	C11573;	;reaxys	1299103;	;formula	C25H26O4
chebi:125250				N-[4-[(8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenyl]acetamide		CCOC1=CC2=C(C=C1)NC(C3=C2C(=NC4=CC=C(C=C4)NC(=O)C)SS3)(C)C	UYNPWJSSBBHQHC-UHFFFAOYSA-N	C22H23N3O2S2	InChI=1S/C22H23N3O2S2/c1-5-27-16-10-11-18-17(12-16)19-20(22(3,4)25-18)28-29-21(19)24-15-8-6-14(7-9-15)23-13(2)26/h6-12,25H,5H2,1-4H3,(H,23,26)	425.570		chebi:13248	chebi:22160		lincs	LSM-36720;	;formula	C22H23N3O2S2
chebi:93910				N-[4-methyl-1-oxo-1-(1-oxohexan-2-ylamino)pentan-2-yl]carbamic acid (phenylmethyl) ester		362.464	PGGUOGKHUUUWAF-UHFFFAOYSA-N	InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)	C20H30N2O4	CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)OCC1=CC=CC=C1				lincs	LSM-4488;	;formula	C20H30N2O4
chebi:49056				4-phospho-L-erythronic acid		4-O-phosphono-L-erythronic acid	C4H9O8P	216.08322	InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m0/s1	(2S,3S)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid	O[C@@H](COP(O)(O)=O)[C@H](O)C(O)=O	ZCZXOHUILRHRQJ-HRFVKAFMSA-N		chebi:49055		formula	C4H9O8P
chebi:121435				N6-ethyl-N4-propan-2-yl-N2-(1,2,4-triazol-4-yl)-1,3,5-triazine-2,4,6-triamine		InChI=1S/C10H17N9/c1-4-11-8-15-9(14-7(2)3)17-10(16-8)18-19-5-12-13-6-19/h5-7H,4H2,1-3H3,(H3,11,14,15,16,17,18)	C10H17N9	CCNC1=NC(=NC(=N1)NN2C=NN=C2)NC(C)C	FUZLTVDZVKIRKJ-UHFFFAOYSA-N	263.303				lincs	LSM-32878;	;formula	C10H17N9
chebi:69079				sericealactone, (rel)-		292.32700	InChI=1S/C16H20O5/c1-6-15(4)8-16(19)12(10(3)14(18)21-16)7-11(15)9(2)13(17)20-5/h6,11,19H,1-2,7-8H2,3-5H3/t11-,15+,16-/m0/s1	COC(=O)C(=C)[C@@H]1CC2=C(C)C(=O)O[C@@]2(O)C[C@@]1(C)C=C	C16H20O5	IRKKTJKCMNMSKP-XZJROXQQSA-N		chebi:37668		pmid	22148193;	;formula	C16H20O5
chebi:125578				5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1R,3S,4R)-2,2,4-trimethyl-3-bicyclo[2.2.1]heptanyl]-3-pyrazolecarboxamide		SUGVYNSRNKFXQM-SGNYCRIWSA-N	476.054	InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22-,27-,29-/m1/s1	CC1=CC=C(C=C1)CN2C(=CC(=N2)C(=O)N[C@H]3[C@@]4(CC[C@H](C4)C3(C)C)C)C5=CC(=C(C=C5)Cl)C	C29H34ClN3O				lincs	LSM-37114;	;formula	C29H34ClN3O
chebi:96524				3-(1,3-benzodioxol-5-yl)-1-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		InChI=1S/C29H37N3O7S/c1-19-15-32(20(2)17-33)40(35,36)28-12-9-22(21-7-5-4-6-8-21)13-26(28)39-27(19)16-31(3)29(34)30-23-10-11-24-25(14-23)38-18-37-24/h7,9-14,19-20,27,33H,4-6,8,15-18H2,1-3H3,(H,30,34)/t19-,20-,27+/m1/s1	571.687	C29H37N3O7S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@H](C)CO	ZBKDHRFNQBVZSS-DVHCVUMVSA-N				lincs	LSM-7903;	;formula	C29H37N3O7S
chebi:123478				1-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]-3-propan-2-ylurea		341.446	CC(C)NC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CC(=O)N2CCCCC2	InChI=1S/C17H31N3O4/c1-12(2)18-17(23)19-14-7-6-13(24-15(14)11-21)10-16(22)20-8-4-3-5-9-20/h12-15,21H,3-11H2,1-2H3,(H2,18,19,23)/t13-,14+,15+/m1/s1	C17H31N3O4	GTWYPIFYOHIWKX-ILXRZTDVSA-N				lincs	LSM-34920;	;formula	C17H31N3O4
chebi:100517				N-[(2R,3R,6R)-6-(2-anilino-2-oxoethyl)-2-(hydroxymethyl)-3-oxanyl]cyclopropanecarboxamide		C18H24N2O4	332.395	C1C[C@H]([C@@H](O[C@H]1CC(=O)NC2=CC=CC=C2)CO)NC(=O)C3CC3	InChI=1S/C18H24N2O4/c21-11-16-15(20-18(23)12-6-7-12)9-8-14(24-16)10-17(22)19-13-4-2-1-3-5-13/h1-5,12,14-16,21H,6-11H2,(H,19,22)(H,20,23)/t14-,15-,16+/m1/s1	SOYBDXBXTZOLGY-OAGGEKHMSA-N				lincs	LSM-11891;	;formula	C18H24N2O4
chebi:39784				nonaethylene glycol		414.48832	OCCOCCOCCOCCOCCOCCOCCOCCOCCO	3,6,9,12,15,18,21,24-octaoxahexacosane-1,26-diol	NONAETHYLENE GLYCOL	YZUUTMGDONTGTN-UHFFFAOYSA-N	InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2	C18H38O10		chebi:46793		beilstein	1804294;	;cas	3386-18-3;	;pdbechem	2PE;	;formula	C18H38O10
chebi:64693				(3R)-3-methyl-D-ornithine		C6H14N2O2	146.18760	InChI=1S/C6H14N2O2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m1/s1	C[C@H](CCN)[C@@H](N)C(O)=O	HYUPFEBCCJWDJX-RFZPGFLSSA-N	5-amino-D-isoleucine		chebi:16733		pmid	21455182	22095926;	;formula	C6H14N2O2
chebi:96172				3-(2-fluorophenyl)-1-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		InChI=1S/C27H34FN3O5S/c1-5-6-7-10-21-13-14-26-24(15-21)36-25(19(2)16-31(20(3)18-32)37(26,34)35)17-30(4)27(33)29-23-12-9-8-11-22(23)28/h8-9,11-15,19-20,25,32H,5-6,16-18H2,1-4H3,(H,29,33)/t19-,20+,25+/m0/s1	C27H34FN3O5S	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)NC3=CC=CC=C3F)C)[C@H](C)CO	ZRJLNIRQYSTGIF-WZOHSFFVSA-N	531.641				lincs	LSM-7551;	;formula	C27H34FN3O5S
chebi:82051				Aldoxycarb		CNC(=O)O\\N=C\\C(C)(C)S(C)(=O)=O	C7H14N2O4S	YRRKLBAKDXSTNC-WEVVVXLNSA-N	222.26200	InChI=1S/C7H14N2O4S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+				cas	1646-88-4;	;kegg	C18906;	;formula	C7H14N2O4S
chebi:60855				(1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid		InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6-/m1/s1	N[C@@H]1[C@@H](C=CCC1=O)C(O)=O	155.15130	(1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid	AQGCSVBPRRQXIN-INEUFUBQSA-N	C7H9NO3		chebi:60854		formula	C7H9NO3
chebi:97773				2-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		484.589	C26H36N4O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3	InChI=1S/C26H36N4O5/c1-18-13-30(14-21-8-6-7-11-27-21)19(2)16-35-23-10-9-20(28-25(31)17-33-4)12-22(23)26(32)29(3)15-24(18)34-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,28,31)/t18-,19-,24+/m1/s1	FQDNKYOBJJPTQR-IECBHUPTSA-N		chebi:24995		lincs	LSM-9152;	;formula	C26H36N4O5
chebi:119630				4-[[[(2S,3R)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C29H37N3O5/c1-19-15-32(20(2)18-33)28(34)25-13-24(22-7-5-4-6-8-22)14-30-27(25)37-26(19)17-31(3)16-21-9-11-23(12-10-21)29(35)36/h7,9-14,19-20,26,33H,4-6,8,15-18H2,1-3H3,(H,35,36)/t19-,20+,26-/m1/s1	C29H37N3O5	PFCOQLZGWKMRNP-BVFVYWQFSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	507.622		chebi:22723		lincs	LSM-31076;	;formula	C29H37N3O5
chebi:101829				1-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-methoxyphenyl)urea		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	InChI=1S/C29H40N4O5/c1-19-15-33(16-21-9-10-21)20(2)18-38-26-12-11-23(14-25(26)28(34)32(3)17-27(19)37-5)31-29(35)30-22-7-6-8-24(13-22)36-4/h6-8,11-14,19-21,27H,9-10,15-18H2,1-5H3,(H2,30,31,35)/t19-,20+,27-/m0/s1	C29H40N4O5	NFEVTECKVPPYCJ-VKIDHGPPSA-N	524.653		chebi:24995		lincs	LSM-13191;	;formula	C29H40N4O5
chebi:7039				Mycosporine		VVTDHOIRNPCGTH-NSHDSACASA-N	InChI=1S/C11H19NO6/c1-18-10-8(12-7(4-13)5-14)2-11(17,6-15)3-9(10)16/h7,12-15,17H,2-6H2,1H3/t11-/m0/s1	COC1=C(C[C@@](O)(CO)CC1=O)NC(CO)CO	C11H19NO6	261.272	Mycosporine		chebi:26878		cas	59719-29-8;	;kegg	C10607;	;knapsack	C00002352;	;formula	C11H19NO6
chebi:57635				UDP-alpha-D-galacturonate(3-)		UDP-alpha-D-galacturonate	O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-3/t4-,6-,7+,8-,9-,10-,11+,12-,14-/m1/s1	UDP-alpha-D-galacturonate trianion	577.26150	C15H19N2O18P2	HDYANYHVCAPMJV-GXNRKQDOSA-K				formula	C15H19N2O18P2
chebi:117497				2-[(1S,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		C26H33N3O6	483.558	UPMRBEOCYVNRMT-MDJJAXGLSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC	InChI=1S/C26H33N3O6/c1-29(2)14-25(32)28-17-6-9-22-20(10-17)21-11-19(34-23(15-30)26(21)35-22)12-24(31)27-13-16-4-7-18(33-3)8-5-16/h4-10,19,21,23,26,30H,11-15H2,1-3H3,(H,27,31)(H,28,32)/t19-,21-,23-,26+/m0/s1		chebi:22475		lincs	LSM-28946;	;formula	C26H33N3O6
chebi:72599				alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-GalpNAc		alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-GalNAc	N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-beta-D-galactosamine	C33H55N3O24	InChI=1S/C33H55N3O24/c1-9(40)34-17-12(43)4-33(32(52)53,60-28(17)20(45)13(44)5-37)54-8-16-21(46)24(49)25(50)31(57-16)58-26-15(7-39)56-30(18(23(26)48)35-10(2)41)59-27-19(36-11(3)42)29(51)55-14(6-38)22(27)47/h12-31,37-39,43-51H,4-8H2,1-3H3,(H,34,40)(H,35,41)(H,36,42)(H,52,53)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24-,25+,26+,27+,28+,29+,30-,31-,33+/m0/s1	NeuAcalpha2-6Galbeta1-4GlcNAcbeta1-3GalNAcbeta	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranose	877.79550	JRHICIDFFZRYOW-JYGZWXAVSA-N	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO		chebi:85663		pmid	19443021;	;formula	C33H55N3O24
chebi:66686				maytenfolone A		InChI=1S/C30H46O4/c1-18-19(31)7-8-20-26(18,3)10-9-21-27(20,4)12-13-28(5)22-15-25(2)11-14-30(22,17-34-24(25)33)23(32)16-29(21,28)6/h18,20-23,32H,7-17H2,1-6H3/t18-,20+,21-,22-,23+,25-,26+,27-,28-,29+,30+/m0/s1	BVZOXPCXYRGXKC-RUXXHOCVSA-N	C30H46O4	[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])C[C@]4(C)CC[C@]3(COC4=O)[C@H](O)C[C@]12C	(2S,5aS,6R,7aR,7bS,9aS,10R,13aS,13bS,15aS,15bS)-6-hydroxy-2,7a,9a,10,13b,15a-hexamethyloctadecahydro-2,5a-ethanochryseno[2,1-c]oxepine-3,11(5H)-dione	470.68380		chebi:37668	chebi:35681	chebi:36130		reaxys	7666520;	;formula	C30H46O4;	;pmid	9115698
chebi:52269				N(4)-\{alpha-D-mannosyl-(1->6)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl\}-L-asparagine		N(4)-{Man(alpha1-6)[Man(alpha1-2)Man(alpha1-2)Man(alpha1-3)]Man(beta1-4)GlcNAc(beta1-4)GlaNAc(beta1-4)}Asn	InChI=1S/C50H84N4O38/c1-11(61)52-22-29(69)38(18(8-59)81-43(22)54-21(63)3-13(51)44(78)79)88-45-23(53-12(2)62)30(70)39(19(9-60)86-45)89-48-37(77)40(28(68)20(87-48)10-80-46-35(75)31(71)24(64)14(4-55)82-46)90-49-42(34(74)27(67)16(6-57)84-49)92-50-41(33(73)26(66)17(7-58)85-50)91-47-36(76)32(72)25(65)15(5-56)83-47/h13-20,22-43,45-50,55-60,64-77H,3-10,51H2,1-2H3,(H,52,61)(H,53,62)(H,54,63)(H,78,79)/t13-,14+,15+,16+,17+,18+,19+,20+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+,45-,46-,47+,48-,49+,50+/m0/s1	N(4)-{alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine	C50H84N4O38	MVQQZQXOYFWCKT-YHTNXULESA-N	Man5(GlcNAc)2Asn	1349.20600	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O		chebi:21836		kegg	G10806;	;formula	C50H84N4O38
chebi:107652				4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enyl-1-piperazinyl]-phenylmethyl]-N,N-diethylbenzamide		419.603	C27H37N3O	CCN(CC)C(=O)C1=CC=C(C=C1)[C@H](C2=CC=CC=C2)N3C[C@H](N(C[C@@H]3C)CC=C)C	WGIDFDFAOQVAHY-UFPGJGBJSA-N	InChI=1S/C27H37N3O/c1-6-18-29-19-22(5)30(20-21(29)4)26(23-12-10-9-11-13-23)24-14-16-25(17-15-24)27(31)28(7-2)8-3/h6,9-17,21-22,26H,1,7-8,18-20H2,2-5H3/t21-,22+,26+/m1/s1				lincs	LSM-19028;	;formula	C27H37N3O
chebi:6762				mepyramine		C17H23N3O	N-(4-methoxybenzyl)-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1	N-(p-methoxybenzyl)-N',N'-dimethyl-N-(alpha-pyridyl)ethylenediamine	InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3	Pyrilamine	N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-1,2-ethanediamine	N',N'-dimethyl-N-(p-methoxybenzyl)-N-(2-pyridyl)ethylenediamine	YECBIJXISLIIDS-UHFFFAOYSA-N	Mepyramine	pyranisamine	285.38414		chebi:35618		wikipedia	Pyrilamine;	;beilstein	269019;	;lincs	LSM-4206;	;kegg	C11798	D08183;	;hmdb	HMDB15639;	;gmelin	877512;	;formula	C17H23N3O;	;cas	91-84-9;	;drugbank	DB06691;	;pmid	24316866	24813183;	;reaxys	269019
chebi:105078				5-(4-methylphenyl)-2-(1-piperidinyl)-7-thiazolo[4,5-b]pyridinecarboxylic acid		AZLNHYOVLUPYEJ-UHFFFAOYSA-N	C19H19N3O2S	353.440	CC1=CC=C(C=C1)C2=NC3=C(C(=C2)C(=O)O)SC(=N3)N4CCCCC4	InChI=1S/C19H19N3O2S/c1-12-5-7-13(8-6-12)15-11-14(18(23)24)16-17(20-15)21-19(25-16)22-9-3-2-4-10-22/h5-8,11H,2-4,9-10H2,1H3,(H,23,24)				lincs	LSM-16441;	;formula	C19H19N3O2S
chebi:79538				2beta,21-Dihydroxypregn-4-ene-3,20-dione		InChI=1S/C21H30O4/c1-20-8-7-15-13(14(20)5-6-16(20)19(25)11-22)4-3-12-9-17(23)18(24)10-21(12,15)2/h9,13-16,18,22,24H,3-8,10-11H2,1-2H3/t13-,14-,15-,16+,18-,20-,21-/m0/s1	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@@H](O)C[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO	KYRHFGKXGJXOGD-FOXYBHETSA-N	346.46050	C21H30O4				kegg	C15015;	;formula	C21H30O4
chebi:31432				corynebactin		Corynebactin	corynebactin	C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)c1cccc(O)c1O	C39H42N6O18	InChI=1S/C39H42N6O18/c1-16-28(43-25(49)13-40-34(55)19-7-4-10-22(46)31(19)52)37(58)62-18(3)30(45-27(51)15-42-36(57)21-9-6-12-24(48)33(21)54)39(60)63-17(2)29(38(59)61-16)44-26(50)14-41-35(56)20-8-5-11-23(47)32(20)53/h4-12,16-18,28-30,46-48,52-54H,13-15H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)/t16-,17-,18-,28+,29+,30+/m1/s1	RCQTVEFBFUNTGM-BDVHUIKKSA-N	2,3-dihydroxybenzoate-glycine-threonine trimeric ester	882.78020	N,N',N''-{[(2R,3S,6R,7S,10R,11S)-2,6,10-trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris[imino(2-oxoethane-2,1-diyl)]}tris(2,3-dihydroxybenzamide)	Bacillibactin		chebi:63944		wikipedia	Bacillibactin;	;kegg	C12219;	;formula	C39H42N6O18;	;cas	95536-41-7;	;metacyc	CPD-9984;	;reaxys	10414456;	;pmid	11112781	17012385	12377042	16390102	11890782	21673962	22514641	19816776	25237888	19673474
chebi:24989				kynurenamine		kynurenamine		chebi:24990		formula	
chebi:123669				N-[(2R,3S)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		InChI=1S/C31H40N4O7/c1-19-15-35(20(2)17-36)30(38)24-13-22(32-29(37)21-7-5-4-6-8-21)9-11-25(24)42-28(19)16-34(3)31(39)33-23-10-12-26-27(14-23)41-18-40-26/h9-14,19-21,28,36H,4-8,15-18H2,1-3H3,(H,32,37)(H,33,39)/t19-,20+,28-/m0/s1	FECXZDROTYFREX-BCDQWZCSSA-N	C31H40N4O7	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@H](C)CO	580.673				lincs	LSM-35111;	;formula	C31H40N4O7
chebi:129799				(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-(2-phenylethynyl)-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		InChI=1S/C25H29N3O2/c1-17(2)26-25(30)28-14-13-20-23(16-29)27(3)22-12-11-19(15-21(22)24(20)28)10-9-18-7-5-4-6-8-18/h4-8,11-12,15,17,20,23-24,29H,13-14,16H2,1-3H3,(H,26,30)/t20-,23+,24-/m0/s1	403.518	CC(C)NC(=O)N1CC[C@@H]2[C@H]1C3=C(C=CC(=C3)C#CC4=CC=CC=C4)N([C@@H]2CO)C	C25H29N3O2	FDVZFLCRZHUNTC-ZTCOLXNVSA-N				lincs	LSM-41350;	;formula	C25H29N3O2
chebi:128810				(2S)-2-[(4S,5R)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		498.679	InChI=1S/C28H38N2O4S/c1-21-17-30(22(2)20-31)35(32,33)28-15-14-25(24-12-8-5-9-13-24)16-26(28)34-27(21)19-29(3)18-23-10-6-4-7-11-23/h4,6-7,10-12,14-16,21-22,27,31H,5,8-9,13,17-20H2,1-3H3/t21-,22-,27-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO	C28H38N2O4S	AOJFCTBUJGGREB-BERHBOFZSA-N				lincs	LSM-40362;	;formula	C28H38N2O4S
chebi:32575				L-arcanose		2,6-dideoxy-3-C-methyl-3-O-methyl-L-xylo-hexose	C8H16O4	[H]C([H])(C=O)[C@@](C)(OC)[C@]([H])(O)[C@]([H])(C)O	176.21024	InChI=1S/C8H16O4/c1-6(10)7(11)8(2,12-3)4-5-9/h5-7,10-11H,4H2,1-3H3/t6-,7+,8+/m0/s1	AJSDVNKVGFVAQU-XLPZGREQSA-N				beilstein	1905374;	;formula	C8H16O4
chebi:91651				4-[[(3S,10R,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid		C25H36O5	InChI=1S/C25H36O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h4,17-21H,5-14H2,1-3H3,(H,27,28)/t17-,18?,19+,20?,21?,24-,25+/m0/s1	416.551	CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C	OZZAYJQNMKMUSD-NNEZGNMOSA-N				lincs	LSM-1485;	;formula	C25H36O5
chebi:66708				methyl 3,5-di-O-caffeoyl quinate		VEBNYMXKXIIGFX-VOHNXBSUSA-N	methyl (3R,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4-dihydroxycyclohexanecarboxylate	C26H26O12	InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24-,26+/m1/s1	530.47740	COC(=O)[C@@]1(O)C[C@@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@H](O)[C@@H](C1)OC(=O)\\C=C\\c1ccc(O)c(O)c1		chebi:36087	chebi:26878	chebi:35681	chebi:25248		chemspider	24692051;	;reaxys	9172717;	;formula	C26H26O12;	;pmid	21469692	18481014	15022716
chebi:132541				fatty acid 22:1		C22H42O2	free fatty acid 22:1	45.017	C(=O)(O)*	FA 22:1		chebi:35366		formula	C22H42O2
chebi:77483		chebi:86271		(4R)-4-hydroxy-L-lysine		(2S,4R)-2,6-diamino-4-hydroxyhexanoic acid	(4R)-4-hydroxy-L-lysine	Threo-4-hydroxy-L-lysine	InChI=1S/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1	162.18700	C6H14N2O3	ASYBZHICIMVQII-UHNVWZDZSA-N	NCC[C@@H](O)C[C@H](N)C(O)=O	(4R)-4-hydroxylysine		chebi:20391		cas	60594-62-9;	;reaxys	6712204;	;formula	C6H14N2O3
chebi:126067				[(8R,9S,10R)-6-(benzenesulfonyl)-9-[4-(2-cyclopentylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C28H34N2O3S	C1CCC(C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)S(=O)(=O)C5=CC=CC=C5	478.648	OYGJGQMEHJXORO-KCHLEUMXSA-N	InChI=1S/C28H34N2O3S/c31-21-27-28(24-16-14-23(15-17-24)13-12-22-8-4-5-9-22)26-20-29(18-6-7-19-30(26)27)34(32,33)25-10-2-1-3-11-25/h1-3,10-11,14-17,22,26-28,31H,4-9,18-21H2/t26-,27-,28-/m0/s1				lincs	LSM-37634;	;formula	C28H34N2O3S
chebi:71216				flavan-3,3',4,4',5,5',7-heptol		leucodelphinidin	2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol	OC1C(O)c2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1	leukoephdin	leucoanthocyanidin	322.26690	InChI=1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H	2-(3,4,5-trihydroxyphenyl)chroman-3,4,5,7-tetrol	ZEACOKJOQLAYTD-UHFFFAOYSA-N	C15H14O8	leucoefdin	leukoefdin	leucoephdine	3,4,5,7,3',4',5'-heptahydroxyflavan		chebi:35681		cas	491-52-1;	;reaxys	95193;	;formula	C15H14O8
chebi:69402				Monanchocidin E, rel-		959.18610	[O-]C(=O)C(F)(F)F.[H][C@@]12CC[C@@]3([H])[C@@H](C(=O)OC(CC)CCCCCCCCCCCC[C@]4([H])O[C@](O)(CCN)[C@H](O)N(CCCN)C4=O)[C@@]4(CCC[C@H](C)O4)NC(N[C@@]4(CC[C@H](O4)\\C=C\\CC)C1)=[N+]23	C48H81F3N6O10	CGSPIRSDEUJHCF-OBPUHCEQSA-N	InChI=1S/C46H80N6O8.C2HF3O2/c1-4-6-20-36-25-27-44(59-36)32-34-23-24-37-39(45(26-17-19-33(3)58-45)50-43(49-44)52(34)37)41(54)57-35(5-2)21-15-13-11-9-7-8-10-12-14-16-22-38-40(53)51(31-18-29-47)42(55)46(56,60-38)28-30-48;3-2(4,5)1(6)7/h6,20,33-39,42,55-56H,4-5,7-19,21-32,47-48H2,1-3H3,(H,49,50);(H,6,7)/b20-6+;/t33-,34+,35?,36+,37-,38-,39-,42-,44+,45-,46+;/m0./s1				pmid	21848268;	;formula	C48H81F3N6O10
chebi:8595				Protoveratrine B		BFLXOMFFVWQPAZ-WLZWUCNJSA-N	809.938	InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/t18-,19+,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1	Protoveratrine B	CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H]([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@]12O)[C@]4(C)CC[C@@H]5OC(=O)[C@@](C)(O)[C@@H](C)O	C41H63NO15				cas	124-97-0;	;kegg	C10816;	;knapsack	C00002257;	;formula	C41H63NO15
chebi:97212				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide		InChI=1S/C28H29N3O5/c1-17(18-6-3-2-4-7-18)30-26(33)14-21-13-23-22-12-20(31-28(34)19-8-5-11-29-15-19)9-10-24(22)36-27(23)25(16-32)35-21/h2-12,15,17,21,23,25,27,32H,13-14,16H2,1H3,(H,30,33)(H,31,34)/t17-,21+,23+,25-,27-/m1/s1	C28H29N3O5	SNGIXDWGPLKZOT-QEJRMIRFSA-N	487.548	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5				lincs	LSM-8591;	;formula	C28H29N3O5
chebi:106598				N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		InChI=1S/C25H35N3O5S/c1-17-7-10-21(11-8-17)34(30,31)26-20-9-12-23-22(13-20)25(29)28(5)15-24(32-6)18(2)14-27(4)19(3)16-33-23/h7-13,18-19,24,26H,14-16H2,1-6H3/t18-,19+,24+/m1/s1	VNWCVAVKLIIMGX-IMWIBFENSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)C	489.630	C25H35N3O5S		chebi:24995		lincs	LSM-17956;	;formula	C25H35N3O5S
chebi:117697				N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		ZJHDPNYYPDHDNF-CAFXQFFASA-N	C31H45N3O5	539.707	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-33(4)5/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23+,24+,29-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-29146;	;formula	C31H45N3O5
chebi:91162				4-hydroxyindole-3-carbaldehyde		4-hydroxy-3-formylindole	4-hydroxy-1H-indole-3-carbaldehyde	QLBZIZLLMNWTHG-UHFFFAOYSA-N	4-hydroxyindole-3-carbaldehyde	4-hydroxyindole-3-carboxaldehyde	161.158	4-hydroxy-3-indolecarbaldehyde	InChI=1S/C9H7NO2/c11-5-6-4-10-7-2-1-3-8(12)9(6)7/h1-5,10,12H	4-hydroxy-3-indolecarboxaldehyde	4-HO-I3CHO	C9H7NO2	C1=CC2=C(C(=C1)O)C(=CN2)C(=O)[H]		chebi:49104		reaxys	5506995;	;formula	C9H7NO2
chebi:86656				Hydroxyphenylethanol diacetate		InChI=1S/C12H14O4/c1-8(15-9(2)13)11-4-6-12(7-5-11)16-10(3)14/h4-8H,1-3H3	NGFQCVNXZSQSRY-UHFFFAOYSA-N	C12H14O4	CC(C1=CC=C(C=C1)OC(C)=O)OC(C)=O	222.089208928		chebi:36054		formula	C12H14O4
chebi:17459		chebi:4198	chebi:21042	chebi:12993		D-iditol		C6H14O6	FBPFZTCFMRRESA-ZXXMMSQZSA-N	(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol	D-iditol	InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m1/s1	OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	182.17176	D-Idit	D-Iditol		chebi:24766		pmid	18175917	16232515;	;cas	25878-23-3;	;kegg	C01489;	;formula	C6H14O6;	;beilstein	1721905;	;reaxys	1721905;	;metacyc	CPD-357
chebi:34450		chebi:63973		5,6-EET		(8Z,11Z,14Z)-5,6-Epoxyeicosa-8,11,14-trienoic acid	(8Z,11Z,14Z)-5,6-Epoxyicosa-8,11,14-trienoic acid	C20H32O3	VBQNSZQZRAGRIX-QNEBEIHSSA-N	5,6-EET	5,6-Epoxy-8,11,14-eicosatrienoic acid	5,6-EpETrE	CCCCC\\C=C/C\\C=C/C\\C=C/CC1OC1CCCC(O)=O	(+/-)5,6-EpETrE	5,6-epoxy-8Z,11Z,14Z-eicosatrienoic acid	320.46630	InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-	5,6-epoxy-8,11,14-icosatrienoic acid	5,6-epoxy-8Z,11Z,14Z-icosatrienoic acid	4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoic acid		chebi:64007		kegg	C14768;	;hmdb	HMDB02190;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03080002;	;cas	81246-84-6;	;reaxys	4498036
chebi:126311				(6S,7S,8S)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C27H23FN4O3	470.496	InChI=1S/C27H23FN4O3/c28-21-9-11-22(12-10-21)30-27(35)31-15-23-26(24(17-33)32(23)25(34)16-31)20-7-5-18(6-8-20)3-4-19-2-1-13-29-14-19/h1-2,5-14,23-24,26,33H,15-17H2,(H,30,35)/t23-,24-,26+/m1/s1	C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5	RFRREKCMRAAOSC-MZKUHISZSA-N				lincs	LSM-37877;	;formula	C27H23FN4O3
chebi:50863				treprostinil sodium		sodium ({(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl}oxy)acetate	C23H33NaO5	InChI=1S/C23H34O5.Na/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25;/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27);/q;+1/p-1/t16-,17-,18+,19-,21+;/m0./s1	412.49489	IQKAWAUTOKVMLE-ZSESPEEFSA-M	[Na+].[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])Cc1cccc(OCC([O-])=O)c1C2	Remodulin				cas	289480-64-4;	;drugbank	DB00374;	;formula	C23H33NaO5
chebi:43466				(1R,2R,3S,4R,6S)-4,6-diamino-2-\{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-2-O-(2-\{[(3R)-piperidin-3-ylmethyl]amino\}ethyl)-beta-D-ribofuranosyl]oxy\}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside		AHJDGUQMOYBKDU-WUTRCVLTSA-N	[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@]2([H])[C@@]([H])(N([H])[H])C([H])([H])[C@@]([H])(N([H])[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])N([H])[H])[C@@]2([H])OC([H])([H])C([H])([H])N([H])C([H])([H])[C@@]2([H])C([H])([H])N([H])C([H])([H])C([H])([H])C2([H])[H])[C@]([H])(N([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]	C31H61N7O14	(2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-DIAMINO-2-((2S,3R,4R,5S,6R)-3-AMINO-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-2-(HYDROXYMETHYL)-4-(2-((R)-PIPERIDIN-3-YLMETHYLAMINO)ETHOXY)-TETRAHYDROFURAN-3-YLOXY)-TETRAHYDRO-2H-PYRAN-3,4-DIOL	755.85482	InChI=1S/C31H61N7O14/c32-7-15-21(42)23(44)18(35)29(47-15)51-26-17(11-40)49-31(28(26)46-5-4-38-9-12-2-1-3-37-8-12)52-27-20(41)13(33)6-14(34)25(27)50-30-19(36)24(45)22(43)16(10-39)48-30/h12-31,37-45H,1-11,32-36H2/t12-,13-,14+,15+,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+/m1/s1	(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-2-O-(2-{[(3R)-piperidin-3-ylmethyl]amino}ethyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside				pdbechem	JS5;	;formula	C31H61N7O14
chebi:118500				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-3-methoxybenzenesulfonamide		502.585	InChI=1S/C24H30N4O6S/c1-32-18-6-5-7-19(14-18)35(30,31)26-21-11-10-17(34-24(21)16-29)12-13-28-15-22(25-27-28)20-8-3-4-9-23(20)33-2/h3-9,14-15,17,21,24,26,29H,10-13,16H2,1-2H3/t17-,21+,24-/m0/s1	MKOAEKBYEUHALQ-UQJUWTFNSA-N	COC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CCN3C=C(N=N3)C4=CC=CC=C4OC	C24H30N4O6S				lincs	LSM-29949;	;formula	C24H30N4O6S
chebi:15440		chebi:15104	chebi:10843	chebi:10795	chebi:9245	chebi:26746		squalene		Spinacene	squalene	(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene	410.71800	Supraene	C30H50	Squalene	InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	(all-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene	YYGNTYWPHWGJRM-AAJYLUCBSA-N				beilstein	1728920;	;kegg	C00751;	;formula	C30H50;	;lipid_maps_instance	LMPR0106010002;	;cas	111-02-4;	;pmid	24362891	16341241;	;knapsack	C00003755
chebi:27545		chebi:932	chebi:19376		2,5-dichlorohydroquinone		InChI=1S/C6H4Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H	2,5-Dichloro-1,4-benzenediol	179.00100	AYNPIRVEWMUJDE-UHFFFAOYSA-N	2,5-dichlorobenzene-1,4-diol	C6H4Cl2O2	2,5-Dichloro-1,4-hydroquinone	Oc1cc(Cl)c(O)cc1Cl	2,5-Dichloro-p-benzohydroquinone	2,5-Dichloro-p-hydroquinone		chebi:23700		cas	824-69-1;	;kegg	C06600;	;pmid	11872169	17578411;	;formula	C6H4Cl2O2;	;reaxys	2045064
chebi:127701				(1R)-N-(3,5-dimethyl-4-isoxazolyl)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		InChI=1S/C26H35N5O6S/c1-6-38(34,35)30-11-9-26(10-12-30)15-31(25(33)27-23-16(2)28-37-17(23)3)21(14-32)24-22(26)19-8-7-18(36-5)13-20(19)29(24)4/h7-8,13,21,32H,6,9-12,14-15H2,1-5H3,(H,27,33)/t21-/m0/s1	C26H35N5O6S	YLJRINDHTKJIMW-NRFANRHFSA-N	CCS(=O)(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)NC5=C(ON=C5C)C	545.653				lincs	LSM-39258;	;formula	C26H35N5O6S
chebi:102204				2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		YIAMBQQGWRAZTQ-FCJWUBJXSA-N	602.746	C33H38N4O5S	InChI=1S/C33H38N4O5S/c1-36-28-11-10-25(17-31(38)35-24-13-14-37(20-24)19-22-6-3-2-4-7-22)42-30(28)21-41-29-12-9-23(16-27(29)33(36)40)34-32(39)18-26-8-5-15-43-26/h2-9,12,15-16,24-25,28,30H,10-11,13-14,17-21H2,1H3,(H,34,39)(H,35,38)/t24-,25-,28-,30+/m0/s1	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6				lincs	LSM-13562;	;formula	C33H38N4O5S
chebi:109746				1-(2-nitrophenyl)sulfonylpiperidine		C1CCN(CC1)S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-]	C11H14N2O4S	270.306	InChI=1S/C11H14N2O4S/c14-13(15)10-6-2-3-7-11(10)18(16,17)12-8-4-1-5-9-12/h2-3,6-7H,1,4-5,8-9H2	AACRWZVDRSTLKY-UHFFFAOYSA-N		chebi:35358		lincs	LSM-21174;	;formula	C11H14N2O4S
chebi:18315		chebi:7881	chebi:14986	chebi:26460	chebi:45251	chebi:49082		pyrroloquinoline quinone		MMXZSJMASHPLLR-UHFFFAOYSA-N	coenzyme PQQ	4,5-Dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate	Pyrroloquinoline-quinone	methoxatin	PYRROLOQUINOLINE QUINONE	2,4,6-tricarboxylic-pyrrolo[2,3-5,6]quinoline 8,9-quinone	C14H6N2O8	4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid	330.20612	PQQ	Pyrroloquinoline quinone	InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)	Methoxatin	2,7,9-tricarboxy-1H-pyrrolo(2,3-f)quinoline-4,5-dione	OC(=O)c1cc(C(O)=O)c-2c(n1)C(=O)C(=O)c1cc([nH]c-21)C(O)=O	4,5-dihydro-4,5-dioxo-1H-pyrrolo[2,3-5,6]quinoline-2,7,9-tricarboxylic acid	Pyrrolo-quinoline quinone		chebi:27093	chebi:25622		cas	72909-34-3;	;pdbechem	PQQ;	;kegg	C00113;	;formula	330.20612	C14H6N2O8;	;gmelin	56633;	;beilstein	3596812;	;drugbank	DB03205;	;resid	AA0283;	;come	MOL000073
chebi:123295				N-(2,1,3-benzothiadiazol-4-yl)-5-(3-chlorophenyl)-2-furancarboxamide		C1=CC(=CC(=C1)Cl)C2=CC=C(O2)C(=O)NC3=CC=CC4=NSN=C43	355.800	InChI=1S/C17H10ClN3O2S/c18-11-4-1-3-10(9-11)14-7-8-15(23-14)17(22)19-12-5-2-6-13-16(12)21-24-20-13/h1-9H,(H,19,22)	IPTGRSACOGFTEC-UHFFFAOYSA-N	C17H10ClN3O2S				lincs	LSM-34737;	;formula	C17H10ClN3O2S
chebi:123427				2-thiophenecarboxylic acid 2-(1,3-dioxo-2-isoindolyl)ethyl ester		InChI=1S/C15H11NO4S/c17-13-10-4-1-2-5-11(10)14(18)16(13)7-8-20-15(19)12-6-3-9-21-12/h1-6,9H,7-8H2	TZDQVHLIIZAVBC-UHFFFAOYSA-N	301.319	C15H11NO4S	C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=O)C3=CC=CS3		chebi:82851		lincs	LSM-34869;	;formula	C15H11NO4S
chebi:22497				aminobutanal				chebi:22939		
chebi:18921				1,3-dinitroglycerol		C3H6N2O7	1,2,3-propanetriol 1,3-dinitrate	182.08890	2-hydroxypropane-1,3-diyl dinitrate	1,2,3-propanetriol, 1,3-dinitrate	1,3-dinitroglycerin	1,3-Dng	InChI=1S/C3H6N2O7/c6-3(1-11-4(7)8)2-12-5(9)10/h3,6H,1-2H2	OC(CO[N+]([O-])=O)CO[N+]([O-])=O	glyceryl-1,3-dinitrate	1,3-GDN	1,3-glyceryl dinitrate	ASIGVDLTBLZXNC-UHFFFAOYSA-N		chebi:35681		cas	623-87-0;	;reaxys	1784163;	;metacyc	CPD-145;	;formula	C3H6N2O7;	;pmid	1423038	3130064	8424819	16574505
chebi:84317				1-acyl-2-stearoyl-sn-glycero-3-phospho-(1D-myo-inositol)		627.67840	C28H52O13PR	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O		chebi:16749		formula	C28H52O13PR
chebi:36623				4H-benzimidazole		118.13602	VSTRESXSGAUGKC-UHFFFAOYSA-N	C7H6N2	InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-3,5H,4H2	4H-benzimidazole	C1C=CC=C2N=CN=C12		chebi:36622		formula	C7H6N2
chebi:51876				auramine O		303.83000	C17H21N3	Basic yellow 2	bis[4-(dimethylamino)phenyl]methaniminium chloride	C.I. 41000	C17H22ClN3	C.I. Basic Yellow 2, monohydrochloride	1,1-Bis(p-dimethylaminophenyl)methylenimine hydrochloride	Auramine Yellow	4,4'-carbonimidoylbis(N,N-dimethylaniline) hydrochloride	4,4'-Bis(dimethylamino)-benzhydrylidenimine hydrochloride	Cl.CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C	InChI=1S/C17H21N3.ClH/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4;/h5-12,18H,1-4H3;1H	4,4'-(Imidocarbonyl)bis(N,N-dimethylamine), monohydrochloride	Auramin	C.I. Basic Yellow 2	KSCQDDRPFHTIRL-UHFFFAOYSA-N	4:4'-Bis(dimethylamino)benzophenone-imine hydrochloride	(Tetramethyldiamino)diphenylketoimine hydrochloride				wikipedia	Auramine_O;	;cas	2465-27-2;	;formula	C17H22ClN3	C17H21N3;	;beilstein	4030061;	;reaxys	4030061;	;pmid	25459504	25712592	25898317	25782178
chebi:116020				2-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		IZVZICFLHPWRDR-SUNYJGFJSA-N	393.478	C20H31N3O5	InChI=1S/C20H31N3O5/c1-13-9-21-14(2)11-28-17-8-15(22-19(24)12-26-4)6-7-16(17)20(25)23(3)10-18(13)27-5/h6-8,13-14,18,21H,9-12H2,1-5H3,(H,22,24)/t13-,14-,18+/m0/s1	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-27476;	;formula	C20H31N3O5
chebi:88492				PS(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))		Phosphatidylserine(18:2w6/20:4w6)	PSer(18:2w6/20:4w6)	PS(18:2n6/20:4n6)	(2S)-2-amino-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)propanoic acid	PSer(18:2/20:4)	PSer(18:2n6/20:4n6)	Phosphatidylserine(38:6)	InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24,28,30,40-41H,3-10,15-16,20,23,25-27,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,14-12-,19-17-,21-18-,24-22-,30-28-/t40-,41+/m1/s1	Phosphatidylserine(18:2/20:4)	1-Linoleoyl-2-arachidonoyl-sn-glycero-3-phosphoserine	PS(18:2w6/20:4w6)	C44H74NO10P	PS(18:2/20:4)	Phosphatidylserine(18:2n6/20:4n6)	PSer(38:6)	PS(38:6)	ZZEDYRNWLOBWRB-HJVRIYTDSA-N	808.035	[H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(=O)O)(C(O)=O)N		chebi:18303		hmdb	HMDB12405;	;pmid	20671299;	;formula	C44H74NO10P
chebi:120997				N-methyl-6-phenyl-3-(2-pyridinyl)-1,2,4-triazin-5-amine		XOPKXVAUECUSFM-UHFFFAOYSA-N	CNC1=C(N=NC(=N1)C2=CC=CC=N2)C3=CC=CC=C3	C15H13N5	263.298	InChI=1S/C15H13N5/c1-16-15-13(11-7-3-2-4-8-11)19-20-14(18-15)12-9-5-6-10-17-12/h2-10H,1H3,(H,16,18,20)		chebi:32863		lincs	LSM-32440;	;formula	C15H13N5
chebi:68875				rel-(+)-(1R,10R)-cembra-2E,4E,7E,11Z-tetraen-20,10-olide		GFSIRKGSRCAQRP-BSTDZIDZSA-N	InChI=1S/C20H28O2/c1-14(2)17-9-8-15(3)6-5-7-16(4)12-19-13-18(11-10-17)20(21)22-19/h6-9,13-14,17,19H,5,10-12H2,1-4H3/b9-8+,15-6+,16-7+/t17-,19-/m1/s1	CC(C)[C@H]1CCC2=C[C@@H](C\\C(C)=C\\C\\C=C(C)\\C=C\\1)OC2=O	C20H28O2	300.43510	(4R*,5E,7E,10E,13R*)-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one		chebi:49193		pmid	22032651;	;formula	C20H28O2
chebi:106725				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C27H38N4O5S	530.682	FGARXSMYVPQAMN-KHCICDEESA-N	InChI=1S/C27H38N4O5S/c1-18-14-31(16-25-28-9-12-37-25)19(2)17-36-23-13-21(29-26(32)20-7-10-35-11-8-20)5-6-22(23)27(33)30(3)15-24(18)34-4/h5-6,9,12-13,18-20,24H,7-8,10-11,14-17H2,1-4H3,(H,29,32)/t18-,19-,24-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4		chebi:24995		lincs	LSM-18081;	;formula	C27H38N4O5S
chebi:116420				3-(1-methyl-2-pyrrolyl)-N-[(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide		CN1C=CC=C1C2=NNC(=C2)C(=O)NN=CC3=CC(=C(C=C3OC)OC)OC	InChI=1S/C19H21N5O4/c1-24-7-5-6-15(24)13-9-14(22-21-13)19(25)23-20-11-12-8-17(27-3)18(28-4)10-16(12)26-2/h5-11H,1-4H3,(H,21,22)(H,23,25)	C19H21N5O4	QXDLTJZVPLCQFM-UHFFFAOYSA-N	383.402		chebi:51683		lincs	LSM-27874;	;formula	C19H21N5O4
chebi:116468				2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio]-N-(5-methyl-3-isoxazolyl)acetamide		CC1=CC(=NO1)NC(=O)CSC2=NN3C(=NN=C3C4=CC(=C(C=C4)OC)OC)C=C2	426.451	C19H18N6O4S	FLXVLYWRPYHUMS-UHFFFAOYSA-N	InChI=1S/C19H18N6O4S/c1-11-8-15(24-29-11)20-17(26)10-30-18-7-6-16-21-22-19(25(16)23-18)12-4-5-13(27-2)14(9-12)28-3/h4-9H,10H2,1-3H3,(H,20,24,26)				lincs	LSM-27922;	;formula	C19H18N6O4S
chebi:97474				N-[(2S,4aR,12aR)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-fluorobenzamide		C25H28FN3O5	InChI=1S/C25H28FN3O5/c1-28(2)23(30)13-18-9-10-20-22(34-18)14-33-21-11-8-17(12-19(21)25(32)29(20)3)27-24(31)15-4-6-16(26)7-5-15/h4-8,11-12,18,20,22H,9-10,13-14H2,1-3H3,(H,27,31)/t18-,20+,22-/m0/s1	469.506	VIDGDBZXEWMIQL-DWLFOUALSA-N	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)F)CC(=O)N(C)C				lincs	LSM-8853;	;formula	C25H28FN3O5
chebi:50256		chebi:58814		beta-D-allofuranose		beta-D-allofuranose	180.15588	C6H12O6	AVVWPBAENSWJCB-AIECOIEWSA-N	[H][C@@]1(O[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO	InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1		chebi:50254		beilstein	1723608;	;formula	C6H12O6
chebi:79637				2,3-dihydro-2-(4-methoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one		344.35850	AENXIAWIJGWYCP-UHFFFAOYSA-N	5,6,7-trimethoxy-2-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one	InChI=1S/C19H20O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-8,10,14H,9H2,1-4H3	C19H20O6	4',5,6,7-Tetramethoxyflavanone	COc1ccc(cc1)C1CC(=O)c2c(O1)cc(OC)c(OC)c2OC		chebi:25240		cas	2569-77-9;	;kegg	C15118;	;knapsack	C00008234;	;formula	C19H20O6;	;lipid_maps_instance	LMPK12140620
chebi:121267				2-furancarboxylic acid [3-[[[1,3-benzodioxol-5-yl(oxo)methyl]hydrazinylidene]methyl]phenyl] ester		C20H14N2O6	378.336	C1OC2=C(O1)C=C(C=C2)C(=O)NN=CC3=CC(=CC=C3)OC(=O)C4=CC=CO4	InChI=1S/C20H14N2O6/c23-19(14-6-7-16-18(10-14)27-12-26-16)22-21-11-13-3-1-4-15(9-13)28-20(24)17-5-2-8-25-17/h1-11H,12H2,(H,22,23)	GNYOHTYZOUTCQW-UHFFFAOYSA-N		chebi:36054		lincs	LSM-32710;	;formula	C20H14N2O6
chebi:124751				4-chloro-N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide		592.192	YELAEPJECDEDIZ-UETOGOEVSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	InChI=1S/C30H42ClN3O5S/c1-21-17-34(22(2)20-35)30(36)16-24-15-26(32-40(37,38)27-12-9-25(31)10-13-27)11-14-28(24)39-29(21)19-33(3)18-23-7-5-4-6-8-23/h9-15,21-23,29,32,35H,4-8,16-20H2,1-3H3/t21-,22+,29-/m1/s1	C30H42ClN3O5S		chebi:35358		lincs	LSM-36193;	;formula	C30H42ClN3O5S
chebi:23958				erythrulose		1,3,4-trihydroxybutan-2-one	UQPHVQVXLPRNCX-UHFFFAOYSA-N	InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2	erythrulose	L-glycero-Tetrulose	glycero-tetrulose	C4H8O4	OCC(O)C(=O)CO	D-glycero-Tetrulose	120.10392				beilstein	1721315	1749221;	;cas	496-55-9	533-50-6;	;kegg	C02045	C02022;	;formula	C4H8O4
chebi:86736				lignin cw compound-2041		CCOC(\\C(=C\\C=1C=CC(=C(C1)OC)O)\\OC=2C=CC(/C=C/C(=O)OC)=CC2OC)=O	428.147117728	InChI=1S/C23H24O8/c1-5-30-23(26)21(14-16-6-9-17(24)19(13-16)27-2)31-18-10-7-15(12-20(18)28-3)8-11-22(25)29-4/h6-14,24H,5H2,1-4H3/b11-8+,21-14-	ZAMFQISOMPRLDZ-HCYZRJLASA-N	C23H24O8		chebi:35910		formula	C23H24O8
chebi:115612				1-(2-furanylmethyl)-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione		JRXGQPDRQYXBSA-UHFFFAOYSA-N	CC1=CC=C(C=C1)C2=NC(=S)C3=C(N2CC4=CC=CO4)CC(OC3)(C)C	InChI=1S/C21H22N2O2S/c1-14-6-8-15(9-7-14)19-22-20(26)17-13-25-21(2,3)11-18(17)23(19)12-16-5-4-10-24-16/h4-10H,11-13H2,1-3H3	366.478	C21H22N2O2S				lincs	LSM-27069;	;formula	C21H22N2O2S
chebi:115966				N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		GQKMEBDXNYRVIF-QINHECLXSA-N	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C)C)OC)C	C22H35N3O4	405.532	InChI=1S/C22H35N3O4/c1-7-8-21(26)23-17-9-10-18-19(11-17)29-14-16(3)24(4)12-15(2)20(28-6)13-25(5)22(18)27/h9-11,15-16,20H,7-8,12-14H2,1-6H3,(H,23,26)/t15-,16-,20+/m1/s1		chebi:24995		lincs	LSM-27422;	;formula	C22H35N3O4
chebi:15193				tartrate(2-)		C4H4O6	rel-(2R,3R)-2,3-dihydroxybutanedioate	148.07096		chebi:30929	chebi:61336		beilstein	5740673;	;formula	C4H4O6
chebi:79554				1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone		InChI=1S/C14H19NO3/c1-17-13-4-2-12(3-5-13)14(16)6-7-15-8-10-18-11-9-15/h2-5H,6-11H2,1H3	C14H19NO3	249.30560	MARDRZQLSPCWMG-UHFFFAOYSA-N	COc1ccc(cc1)C(=O)CCN1CCOCC1	4'-Methoxy-3-morpholino-propiophenone				kegg	C15032;	;formula	C14H19NO3
chebi:92728				1-(3-chlorophenyl)-3-(3-methyl-5-oxo-4H-imidazol-2-yl)urea		InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)	DWPQODZAOSWNHB-UHFFFAOYSA-N	266.684	C11H11ClN4O2	CN1CC(=O)N=C1NC(=O)NC2=CC(=CC=C2)Cl				lincs	LSM-2917;	;formula	C11H11ClN4O2
chebi:119235				LSM-30684		InChI=1S/C29H37N3O5/c1-6-36-29(35)30(4)16-25-19(2)15-32(20(3)17-33)28(34)27-26(22-12-8-7-11-21(22)18-37-25)23-13-9-10-14-24(23)31(27)5/h7-14,19-20,25,33H,6,15-18H2,1-5H3/t19-,20+,25+/m1/s1	C29H37N3O5	CCOC(=O)N(C)C[C@H]1[C@@H](CN(C(=O)C2=C(C3=CC=CC=C3CO1)C4=CC=CC=C4N2C)[C@@H](C)CO)C	KJOWQTUXPGZSAG-RNHFSVANSA-N	507.622		chebi:46867		lincs	LSM-30684;	;formula	C29H37N3O5
chebi:9978				vidarabine monohydrate		285.257	ZTHWFVSEMLMLKT-CAMOTBBTSA-N	Vidarabine	9-beta-D-Arabino furanosyl adenine monohydrate	C10H13N5O4.H2O	O.Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	InChI=1S/C10H13N5O4.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);1H2/t4-,6-,7+,10-;/m1./s1		chebi:45327		cas	24356-66-9;	;kegg	D00406	C07195;	;formula	C10H13N5O4.H2O
chebi:93333				5-(3-fluorophenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine		344.393	InChI=1S/C14H9FN6S2/c1-21-14(18-19-20-21)23-13-11-10(6-22-12(11)16-7-17-13)8-3-2-4-9(15)5-8/h2-7H,1H3	C14H9FN6S2	FMABFSDXQZDQEM-UHFFFAOYSA-N	CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC(=CC=C4)F		chebi:35683		lincs	LSM-3696;	;formula	C14H9FN6S2
chebi:104392				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		445.596	C25H39N3O4	InChI=1S/C25H39N3O4/c1-6-12-28-14-17(2)23(31-5)15-27(4)25(30)21-13-20(26-24(29)19-8-7-9-19)10-11-22(21)32-16-18(28)3/h10-11,13,17-19,23H,6-9,12,14-16H2,1-5H3,(H,26,29)/t17-,18-,23+/m1/s1	JELNQRUVVFGWSZ-PNCHPQGNSA-N	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@H]1C)C)OC)C		chebi:24995		lincs	LSM-15756;	;formula	C25H39N3O4
chebi:76439				3-oxododecanedioyl-CoA		3-ketododecanedioyl-coenzyme A	InChI=1S/C33H54N7O20P3S/c1-33(2,28(47)31(48)36-12-11-22(42)35-13-14-64-24(45)15-20(41)9-7-5-3-4-6-8-10-23(43)44)17-57-63(54,55)60-62(52,53)56-16-21-27(59-61(49,50)51)26(46)32(58-21)40-19-39-25-29(34)37-18-38-30(25)40/h18-19,21,26-28,32,46-47H,3-17H2,1-2H3,(H,35,42)(H,36,48)(H,43,44)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/t21-,26-,27-,28+,32-/m1/s1	993.80300	3-ketododecanedioyl-CoA	GTCFNNJOLWAWQQ-HTKIKNFPSA-N	3-oxododecanedioyl-coenzyme A	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCC(O)=O	C33H54N7O20P3S	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[11-carboxy-3-oxoundecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:17984		formula	C33H54N7O20P3S
chebi:105230				3-chloro-1-(2-chlorophenyl)-4-(4-morpholinyl)pyrrole-2,5-dione		InChI=1S/C14H12Cl2N2O3/c15-9-3-1-2-4-10(9)18-13(19)11(16)12(14(18)20)17-5-7-21-8-6-17/h1-4H,5-8H2	IZBZZJWLLSFVOC-UHFFFAOYSA-N	327.163	C14H12Cl2N2O3	C1COCCN1C2=C(C(=O)N(C2=O)C3=CC=CC=C3Cl)Cl		chebi:23763		lincs	LSM-16593;	;formula	C14H12Cl2N2O3
chebi:55499				2-dehydro-D-galactopyranose		InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2/t2-,3+,4+,6?/m1/s1	FYWIDDXZIOQEQU-XDJBDKDSSA-N	C6H10O6	2-dehydro-D-galactose	178.14000	OC[C@H]1OC(O)C(=O)[C@@H](O)[C@H]1O	D-lyxo-hexopyranos-2-ulose				beilstein	8111751;	;formula	C6H10O6
chebi:126534				(2S,3S)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CCN(C)C)[C@@H](C)CO)C	C23H36N4O3	InChI=1S/C23H36N4O3/c1-7-10-26(6)15-21-17(2)14-27(18(3)16-28)23(29)20-12-19(9-8-11-25(4)5)13-24-22(20)30-21/h12-13,17-18,21,28H,7,10-11,14-16H2,1-6H3/t17-,18-,21+/m0/s1	MYQHHELRUSFZCD-BBTUJRGHSA-N	416.558		chebi:35618		lincs	LSM-38098;	;formula	C23H36N4O3
chebi:120216				N-[(2R,3R,6R)-6-[2-[[(2-fluorophenyl)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide		C20H23FN4O4	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)C2=CC=CC=C2F)CO)NC(=O)C3=NC=CN=C3	NKWQDAXEZMPWOL-QBIMZIAESA-N	InChI=1S/C20H23FN4O4/c21-15-4-2-1-3-14(15)19(27)24-8-7-13-5-6-16(18(12-26)29-13)25-20(28)17-11-22-9-10-23-17/h1-4,9-11,13,16,18,26H,5-8,12H2,(H,24,27)(H,25,28)/t13-,16-,18+/m1/s1	402.420				lincs	LSM-31659;	;formula	C20H23FN4O4
chebi:120510				3-(1,3-benzothiazol-2-yl)propanoic acid phenacyl ester		325.383	TURJQVVMDZYPPL-UHFFFAOYSA-N	C18H15NO3S	C1=CC=C(C=C1)C(=O)COC(=O)CCC2=NC3=CC=CC=C3S2	InChI=1S/C18H15NO3S/c20-15(13-6-2-1-3-7-13)12-22-18(21)11-10-17-19-14-8-4-5-9-16(14)23-17/h1-9H,10-12H2		chebi:76224		lincs	LSM-31953;	;formula	C18H15NO3S
chebi:69586				Paeonenoide A		472.61360	C28H40O6	QUSTXILFWOVTCK-WEEWHIELSA-N	InChI=1S/C28H40O6/c1-15-5-10-26-12-11-25(4)24(3)9-6-16-23(2,8-7-18(30)27(16,32)14-29)20(24)19-21(33-19)28(25,17(26)13-15)34-22(26)31/h16-21,29-30,32H,1,5-14H2,2-4H3/t16-,17-,18+,19+,20-,21+,23+,24-,25+,26+,27-,28-/m1/s1	[H][C@@]12O[C@]1([H])[C@]13OC(=O)[C@@]4(CCC(=C)C[C@@]14[H])CC[C@@]3(C)[C@]1(C)CC[C@@]3([H])[C@](O)(CO)[C@@H](O)CC[C@]3(C)[C@@]21[H]				pmid	21954959;	;formula	C28H40O6
chebi:125909				4-[4-[(6R,7R,8S)-4-(2-cyclopropyl-1-oxoethyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]-N,N-dimethylbenzamide		461.554	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5CC5	UXHPJSJBAOCQQE-PPJWLVRDSA-N	InChI=1S/C27H31N3O4/c1-28(2)27(34)21-11-7-19(8-12-21)18-5-9-20(10-6-18)26-22-14-29(24(32)13-17-3-4-17)15-25(33)30(22)23(26)16-31/h5-12,17,22-23,26,31H,3-4,13-16H2,1-2H3/t22-,23+,26+/m0/s1	C27H31N3O4				lincs	LSM-37476;	;formula	C27H31N3O4
chebi:68950				4-(beta-D-glucopyranosyloxy)-3-methoxybenzoic acid		C14H18O9	JYFOSWJYZIVJPO-YGEZULPYSA-N	330.28730	InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1	COc1cc(ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O				pmid	22060189;	;formula	C14H18O9
chebi:77143				dTDP-N-hydroxy-beta-L-evernosamine(2-)		CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)NO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	573.38320	SNTNNQMUKUWPMM-JGQKHYKVSA-L	dTDP-N-hydroxy-beta-L-evernosamine	C18H29N3O14P2	InChI=1S/C18H31N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,20,22,25H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/p-2/t10-,11-,12+,13+,14+,15-,18-/m0/s1				metacyc	CPD-16426;	;formula	C18H29N3O14P2;	;pmid	20866105	18983146
chebi:83832				oxpoconazole		(RS)-oxpoconazole	C19H24ClN3O2	(+-)-oxpoconazole	rac-oxpoconazole	361.86600	racemic oxpoconazole	rac-{2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl}(1H-imidazol-1-yl)methanone				pesticides	oxpoconazole;	;formula	C19H24ClN3O2;	;cas	134074-64-9;	;patent	CN101473825;	;reaxys	11344294;	;pmid	12639046
chebi:53409				poly[(R)-lactic acid]		poly[(D)-lactide]	poly[(D)-lactic acid]	(C4H8O3)n	poly[(2R)-2-hydroxypropanoate]	poly[(-)-lactic acid]	poly[(-)-lactide]	poly[(-)-lactate]	poly{oxy[(1R)-1-methyl-2-oxoethane-1,2-diyl]}	poly[(R)-lactide]	poly((R)-lactide)	poly[(R)-lactate]	poly[(D)-lactate]	poly((R)-lactic acid)	PDLA		chebi:53407		beilstein	9547712;	;formula	(C4H8O3)n
chebi:115116				3-(5-bromo-2-furanyl)-2-cyano-2-propenamide		C1=C(OC(=C1)Br)C=C(C#N)C(=O)N	DSPQMKOMBMQWDD-UHFFFAOYSA-N	C8H5BrN2O2	241.041	InChI=1S/C8H5BrN2O2/c9-7-2-1-6(13-7)3-5(4-10)8(11)12/h1-3H,(H2,11,12)				lincs	LSM-26577;	;formula	C8H5BrN2O2
chebi:70018				(2S)-5,7,3'-trihydroxy-4'-methoxy-8-(3''-methylbut-2''-enyl)-flavonone		InChI=1S/C21H22O6/c1-11(2)4-6-13-14(22)9-16(24)20-17(25)10-19(27-21(13)20)12-5-7-18(26-3)15(23)8-12/h4-5,7-9,19,22-24H,6,10H2,1-3H3/t19-/m0/s1	370.39580	COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)c(CC=C(C)C)c2O1	MDRKJMLXLVCUIU-IBGZPJMESA-N	C21H22O6	(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one	8-(3,3-dimethylallyl)hesperetin		chebi:48024	chebi:38738	chebi:38739		pmid	21275386;	;formula	C21H22O6;	;reaxys	21312873
chebi:132340				triptohypol C		OC=1C=C2[C@]3(C([C@@]4([C@]([C@]5([C@@](CC4)(CC[C@](C5)(C(=O)O)C)C)[H])(CC3)C)C)=CCC2=C(C1O)C)C	(2R,4aS,6aS,12bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,9,12b,14a-hexamethyl-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid	WZAUFGYINZYCKH-JJWQIEBTSA-N	InChI=1S/C29H40O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h8,15,22,30-31H,7,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1	452.627	dihydrocelastrol	C29H40O4		chebi:25384		pmid	21570383	25139619	20167482;	;formula	C29H40O4;	;reaxys	3181751
chebi:126923				1-[(3R,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3	LVWPDIFFHCBIRV-YSRRZRNESA-N	C33H56N4O5	InChI=1S/C33H56N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h15-16,18,23-27,31,38H,7-14,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25-,26-,31-/m1/s1	588.823		chebi:24995		lincs	LSM-38486;	;formula	C33H56N4O5
chebi:124594				N-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		InChI=1S/C30H34ClN3O6S/c1-20-17-34(21(2)19-35)30(37)26-16-24(32-29(36)15-22-7-5-4-6-8-22)11-14-27(26)40-28(20)18-33(3)41(38,39)25-12-9-23(31)10-13-25/h4-14,16,20-21,28,35H,15,17-19H2,1-3H3,(H,32,36)/t20-,21+,28-/m1/s1	600.128	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO	C30H34ClN3O6S	OPYKWGJVQMREOT-PHVLTXCSSA-N		chebi:35358		lincs	LSM-36036;	;formula	C30H34ClN3O6S
chebi:107298				N-(1,3-benzothiazol-2-yl)-2-methoxy-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]benzamide		VJWZYBFEWVNBCF-UHFFFAOYSA-N	C22H25N3O2S	395.520	InChI=1S/C22H25N3O2S/c1-24-14-7-8-16(24)13-15-25(21(26)17-9-3-5-11-19(17)27-2)22-23-18-10-4-6-12-20(18)28-22/h3-6,9-12,16H,7-8,13-15H2,1-2H3	CN1CCCC1CCN(C2=NC3=CC=CC=C3S2)C(=O)C4=CC=CC=C4OC				lincs	LSM-18652;	;formula	C22H25N3O2S
chebi:106981				1-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C29H42N4O5	526.669	InChI=1S/C29H42N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,34H,8-10,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21-,22-,27+/m1/s1	HNFJEPMYRFFBAZ-RKGZYEPBSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-18335;	;formula	C29H42N4O5
chebi:104498				4-fluoro-N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C27H36FN3O4/c1-6-13-31-15-18(2)25(34-5)16-30(4)27(33)23-12-11-22(14-24(23)35-17-19(31)3)29-26(32)20-7-9-21(28)10-8-20/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H,29,32)/t18-,19-,25-/m0/s1	CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@@H]1C)C)OC)C	C27H36FN3O4	QPDYUGYUVJBCGY-MHPIHPPYSA-N	485.592		chebi:24995		lincs	LSM-15862;	;formula	C27H36FN3O4
chebi:9984				vincaleukoblastine sulfate		VLB monosulfate	vincaleukoblastine sulfate	909.05376	C46H60N4O13S	Vinblastine 5	Vinblastine sulfate	Exal (TN)	C46H58N4O9.H2O4S	Vincaleukoblastine sulfate (1:1) (salt)	OS(O)(=O)=O.[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC	InChI=1S/C46H58N4O9.H2O4S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1	Velban (TN)	KDQAABAKXDWYSZ-JKDPCDLQSA-N				cas	143-67-9;	;kegg	D01068	C11626;	;formula	C46H58N4O9.H2O4S	C46H60N4O13S
chebi:75502				5-bromo-4-chloro-3-indolyl alpha-D-glucoside		[H][C@@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)Oc1c[nH]c2ccc(Br)c(Cl)c12	408.62900	C14H15BrClNO6	5-bromo-4-chloro-1H-indol-3-yl alpha-D-glucopyranoside	InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11-,12+,13-,14+/m1/s1	OPIFSICVWOWJMJ-HRNXZZBMSA-N	5-bromo-4-chloroindoxyl alpha-D-glucoside		chebi:22390		formula	C14H15BrClNO6
chebi:116883				1-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethyl-3-pyrrolyl]-N-(1,2,4-triazol-4-yl)methanimine		InChI=1S/C22H20ClN5O/c1-16-11-19(12-26-27-14-24-25-15-27)17(2)28(16)21-7-9-22(10-8-21)29-13-18-3-5-20(23)6-4-18/h3-12,14-15H,13H2,1-2H3	C22H20ClN5O	405.881	JAMPQIXPGFUGOH-UHFFFAOYSA-N	CC1=CC(=C(N1C2=CC=C(C=C2)OCC3=CC=C(C=C3)Cl)C)C=NN4C=NN=C4				lincs	LSM-28334;	;formula	C22H20ClN5O
chebi:110400				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		ZUFBUKYSNNXFMC-VUHNXCBZSA-N	C26H26N4O5	C1[C@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC5=CC=NC=C5	474.509	InChI=1S/C26H26N4O5/c31-15-23-25-21(11-19(34-23)12-24(32)29-13-16-5-8-27-9-6-16)20-10-18(3-4-22(20)35-25)30-26(33)17-2-1-7-28-14-17/h1-10,14,19,21,23,25,31H,11-13,15H2,(H,29,32)(H,30,33)/t19-,21+,23+,25-/m0/s1				lincs	LSM-21848;	;formula	C26H26N4O5
chebi:126911				(1S)-N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		COC1=CC2=C(C=C1)C3=C(N2)[C@H](NCC34CN(C4)C(=O)NC5=C(C=C(C=C5)F)F)CO	C22H22F2N4O3	InChI=1S/C22H22F2N4O3/c1-31-13-3-4-14-17(7-13)26-20-18(8-29)25-9-22(19(14)20)10-28(11-22)21(30)27-16-5-2-12(23)6-15(16)24/h2-7,18,25-26,29H,8-11H2,1H3,(H,27,30)/t18-/m1/s1	CDZHALMAZFHOTE-GOSISDBHSA-N	428.433				lincs	LSM-38474;	;formula	C22H22F2N4O3
chebi:101983				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]-2-pyridinecarboxamide		InChI=1S/C18H25N3O5/c22-12-16-14(20-18(24)15-3-1-2-6-19-15)5-4-13(26-16)11-17(23)21-7-9-25-10-8-21/h1-3,6,13-14,16,22H,4-5,7-12H2,(H,20,24)/t13-,14+,16+/m0/s1	C1C[C@H]([C@H](O[C@@H]1CC(=O)N2CCOCC2)CO)NC(=O)C3=CC=CC=N3	C18H25N3O5	363.409	QWCXAENNPFGWBU-SQWLQELKSA-N				lincs	LSM-13344;	;formula	C18H25N3O5
chebi:130801				1-[(1R)-1-(hydroxymethyl)-7-methoxy-1'-(2-thiazolylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-butanone		440.560	InChI=1S/C23H28N4O3S/c1-3-4-20(29)27-14-23(12-26(13-23)10-19-24-7-8-31-19)21-16-6-5-15(30-2)9-17(16)25-22(21)18(27)11-28/h5-9,18,25,28H,3-4,10-14H2,1-2H3/t18-/m0/s1	CCCC(=O)N1CC2(CN(C2)CC3=NC=CS3)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC	C23H28N4O3S	RHAHIDRIPBSPCL-SFHVURJKSA-N				lincs	LSM-42350;	;formula	C23H28N4O3S
chebi:1171				2-hydroxypropylphosphonic acid		(2-Hydroxypropyl)phosphonsaeure	ZFVCONUOLQASEW-UHFFFAOYSA-N	(2-hydroxypropyl)phosphonic acid	140.07490	C3H9O4P	InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)	CC(O)CP(O)(O)=O		chebi:35681		pmid	24063234;	;kegg	C06452;	;metacyc	CPD-9465;	;formula	C3H9O4P;	;reaxys	1753772
chebi:6723				megestrol acetate		3,20-dioxopregna-4,6-dien-17-yl acetate	6-Methyl-delta(sup 4,6)-pregnadien-17alpha-ol-3,20-dione acetate	6-Methyl-17alpha-hydroxy-delta(sup 6)-progesterone acetate	Megestil	Megestat	370.48190	Megestin	6-Methyl-17alpha-acetoxypregna-4,6-diene-3,20-dione	C24H32O4	6-Methyl-6-dehydro-17alpha-acetoxyprogesterone	Megace	URXWVWVPMJSAJD-KOORYGTMSA-N	[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]3(OC(C)=O)C(C)=O)[C@]1([H])C=CC1=CC(=O)CC[C@]21C	17alpha-Hydroxy-6-methylpregna-4,6-diene-3,20-dione acetate	6-Dehydro-6-methyl-17alpha-acetoxyprogesterone	6-Methyl-delta(sup 6)-dehydro-17alpha-acetoxyprogesterone	Maygace	InChI=1S/C23H30O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-6,13,18-20H,7-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1	17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione 17-acetate	17-Acetoxy-6-methylpregna-4,6-diene-3,20-dione	17alpha-Acetoxy-6-dehydro-6-methylprogesterone				beilstein	1917291;	;kegg	D00952	C08151;	;formula	C24H32O4;	;patent	US2891079	US3400137	US3356573	GB870286;	;cas	595-33-5;	;drugbank	DB00351
chebi:129225				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C33H47N5O9S2/c1-23-18-38(24(2)21-39)33(40)29-17-26(35-48(41,42)32-20-36(4)22-34-32)10-15-30(29)47-25(3)9-7-8-16-46-31(23)19-37(5)49(43,44)28-13-11-27(45-6)12-14-28/h10-15,17,20,22-25,31,35,39H,7-9,16,18-19,21H2,1-6H3/t23-,24-,25-,31-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC	C33H47N5O9S2	SFUGSXPFEQWGAS-OSYMNAPVSA-N	721.888		chebi:24995		lincs	LSM-40776;	;formula	C33H47N5O9S2
chebi:113462				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid propan-2-yl ester		C20H35N5O5	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC(C)C)[C@H](C)CO	425.523	InChI=1S/C20H35N5O5/c1-14(2)30-20(28)23(5)11-18-15(3)10-24(16(4)12-26)19(27)7-6-8-25-17(13-29-18)9-21-22-25/h9,14-16,18,26H,6-8,10-13H2,1-5H3/t15-,16-,18+/m1/s1	IKLKAEKDATVYNM-NUJGCVRESA-N		chebi:24995		lincs	LSM-24869;	;formula	C20H35N5O5
chebi:70254				3'-O-methylepicatechin		InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1	Symplocosidin	(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol	NJHJXXLBWQXMRO-CZUORRHYSA-N	304.29460	COc1cc(ccc1O)[C@H]1Oc2cc(O)cc(O)c2C[C@H]1O	C16H16O6				pmid	21080642;	;formula	C16H16O6
chebi:100962				(3S,6aS,8S,10aS)-3-hydroxy-N-(2-methoxyphenyl)-8-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		InChI=1S/C26H34N4O6/c1-34-23-5-3-2-4-21(23)29-26(33)30-15-19(31)16-35-17-24-22(30)7-6-20(36-24)14-25(32)28-13-10-18-8-11-27-12-9-18/h2-5,8-9,11-12,19-20,22,24,31H,6-7,10,13-17H2,1H3,(H,28,32)(H,29,33)/t19-,20-,22-,24+/m0/s1	COC1=CC=CC=C1NC(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)NCCC4=CC=NC=C4)O	YKBSBMDVZJDWJN-CGCKEFBRSA-N	C26H34N4O6	498.572				lincs	LSM-12335;	;formula	C26H34N4O6
chebi:72957				N-tetradecanoylsphingosine		N-myristoylsphing-4-enine	N-myristoylsphingosine	InChI=1S/C32H63NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/b27-25+/t30-,31+/m0/s1	C14 Cer	C32H63NO3	N-(tetradecanoyl)sphing-4-enine	N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetradecanamide	Cer(d18:1/14:0)	N-(myristoyl)ceramide	ZKRPGPZHULJLKJ-JHRQRACZSA-N	N-(tetradecanoyl)ceramide	509.84750	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC	N-tetradecanoylsphing-4-enine		chebi:52639		kegg	C13916;	;hmdb	HMDB11773;	;reaxys	1717212;	;formula	C32H63NO3;	;lipid_maps_instance	LMSP02010001
chebi:38452				tebufenozide		N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide	C22H28N2O2	352.47000	QYPNKSZPJQQLRK-UHFFFAOYSA-N	CCc1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C	InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)	tebufenozide	N'-(t-butyl)-N'-(3,5-dimethylbenzoyl)-N-(4-ethylbenzoyl)hydrazine	3,5-dimethylbenzoic acid 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide		chebi:35363		wikipedia	Tebufenozide;	;beilstein	7822297;	;kegg	C18526;	;formula	C22H28N2O2;	;pesticides	tebufenozide;	;cas	112410-23-8;	;patent	CN103553255	CN103766364;	;reaxys	7822297;	;pmid	15759403	24121094	22730139	14745824
chebi:113936				N-[[(4S,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide		InChI=1S/C22H29BrN2O6S2/c1-15-5-8-19(9-6-15)32(27,28)24(4)13-21-16(2)12-25(17(3)14-26)33(29,30)22-10-7-18(23)11-20(22)31-21/h5-11,16-17,21,26H,12-14H2,1-4H3/t16-,17-,21-/m0/s1	MKFDRGBJPDLEFY-FIKGOQFSSA-N	C22H29BrN2O6S2	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO	561.512		chebi:35358		lincs	LSM-25368;	;formula	C22H29BrN2O6S2
chebi:102504				N-[(2R,4aS,12aS)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		InChI=1S/C30H35N3O8/c1-33-23-5-4-21(14-28(34)31-15-18-2-6-25-26(12-18)40-17-39-25)41-27(23)16-38-24-7-3-20(13-22(24)30(33)36)32-29(35)19-8-10-37-11-9-19/h2-3,6-7,12-13,19,21,23,27H,4-5,8-11,14-17H2,1H3,(H,31,34)(H,32,35)/t21-,23+,27-/m1/s1	CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NCC5=CC6=C(C=C5)OCO6	JZWHDUCFLDKMHA-MRCUYLHHSA-N	C30H35N3O8	565.615				lincs	LSM-13853;	;formula	C30H35N3O8
chebi:113652				4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C28H38N4O6	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@H](C)CO	InChI=1S/C28H38N4O6/c1-17(2)29-28(37)30-22-10-11-24-23(12-22)26(34)32(19(4)16-33)13-18(3)25(38-24)15-31(5)14-20-6-8-21(9-7-20)27(35)36/h6-12,17-19,25,33H,13-16H2,1-5H3,(H,35,36)(H2,29,30,37)/t18-,19+,25+/m0/s1	IVCWXLSTMUVHLA-OSWQYVSFSA-N	526.626		chebi:22723		lincs	LSM-25084;	;formula	C28H38N4O6
chebi:103117				N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide		416.472	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=NO3)C(=O)N(C[C@@H]1OC)C)C	UYCGUZMTEQILNL-NJSLBKSFSA-N	C21H28N4O5	InChI=1S/C21H28N4O5/c1-13-10-22-14(2)12-29-18-9-15(24-20(26)17-7-8-23-30-17)5-6-16(18)21(27)25(3)11-19(13)28-4/h5-9,13-14,19,22H,10-12H2,1-4H3,(H,24,26)/t13-,14-,19-/m0/s1		chebi:24995		lincs	LSM-14462;	;formula	C21H28N4O5
chebi:70704				1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-hepten-3-ol		OC(CC\\C=C\\c1ccc(O)cc1)CCc1ccc(O)c(O)c1	RECNHCLFPNYLCU-HNQUOIGGSA-N	314.37560	4-[(6E)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-en-1-yl]benzene-1,2-diol	InChI=1S/C19H22O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h1,3,5-6,8-10,12-13,16,20-23H,2,4,7,11H2/b3-1+	C19H22O4		chebi:35681		reaxys	21038422;	;formula	C19H22O4
chebi:50654				but-2-enoate ester		2-butenoate ester	but-2-enoate esters		chebi:51702		
chebi:48740				N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl)-D-lysine		D-Lys(UDP-MurNAc-L-Ala-D-Glu)	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(=O)NCCCC[C@@H](N)C(O)=O	NJBCXPZQHYEFSH-DDZDIQEBSA-N	1007.78080	InChI=1S/C34H55N7O24P2/c1-14(28(50)39-18(7-8-22(45)46)30(52)36-10-5-4-6-17(35)32(53)54)37-29(51)15(2)61-27-23(38-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,52)(H,37,51)(H,38,43)(H,39,50)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,31+,33?/m0/s1	C34H55N7O24P2		chebi:35257		formula	C34H55N7O24P2
chebi:113114				2-cyclopropyl-N'-[1-(2-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)ethyl]-4-quinolinecarbohydrazide		UJMQFGRICYQUNT-UHFFFAOYSA-N	CC(=C1C=CC(=O)C=C1O)NNC(=O)C2=CC(=NC3=CC=CC=C32)C4CC4	361.395	C21H19N3O3	InChI=1S/C21H19N3O3/c1-12(15-9-8-14(25)10-20(15)26)23-24-21(27)17-11-19(13-6-7-13)22-18-5-3-2-4-16(17)18/h2-5,8-11,13,23,26H,6-7H2,1H3,(H,24,27)				lincs	LSM-24524;	;formula	C21H19N3O3
chebi:93220				N2-phenyl-6-[[(1-phenyl-5-tetrazolyl)thio]methyl]-1,3,5-triazine-2,4-diamine		377.428	C17H15N9S	C1=CC=C(C=C1)NC2=NC(=NC(=N2)N)CSC3=NN=NN3C4=CC=CC=C4	InChI=1S/C17H15N9S/c18-15-20-14(21-16(22-15)19-12-7-3-1-4-8-12)11-27-17-23-24-25-26(17)13-9-5-2-6-10-13/h1-10H,11H2,(H3,18,19,20,21,22)	GUSKTHZNCPPTNU-UHFFFAOYSA-N				lincs	LSM-3555;	;formula	C17H15N9S
chebi:84859				ethyl arachidate		C22H44O2	340.58360	ethyl eicosanoate	Eicosanoic acid, ethyl ester	YBKSMWBLSBAFBQ-UHFFFAOYSA-N	CCCCCCCCCCCCCCCCCCCC(=O)OCC	InChI=1S/C22H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h3-21H2,1-2H3	Arachidic acid, ethyl ester	ethyl icosanoate		chebi:13209		cas	18281-05-5;	;reaxys	1792871;	;formula	C22H44O2
chebi:129764				N-[[(2S,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-ethyl-3-pyridinecarboxamide		CCN(C[C@@H]1[C@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)C(=O)C4=CN=CC=C4	391.507	OBYQZMKDECEVCN-XPWALMASSA-N	InChI=1S/C24H29N3O2/c1-2-27(24(29)20-8-5-13-25-14-20)15-21-23(22(16-28)26-21)19-11-9-18(10-12-19)17-6-3-4-7-17/h5-6,8-14,21-23,26,28H,2-4,7,15-16H2,1H3/t21-,22+,23-/m1/s1	C24H29N3O2				lincs	LSM-41315;	;formula	C24H29N3O2
chebi:120048				N-(3,5-dichlorophenyl)-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]benzamide		InChI=1S/C20H13Cl2N3O3S/c21-13-7-14(22)9-15(8-13)23-18(26)12-3-1-11(2-4-12)10-25-19(27)17-16(5-6-29-17)24-20(25)28/h1-9H,10H2,(H,23,26)(H,24,28)	GYDOEUQAVKHYAM-UHFFFAOYSA-N	446.308	C1=CC(=CC=C1CN2C(=O)C3=C(C=CS3)NC2=O)C(=O)NC4=CC(=CC(=C4)Cl)Cl	C20H13Cl2N3O3S		chebi:22702		lincs	LSM-31491;	;formula	C20H13Cl2N3O3S
chebi:62951				alpha-D-Gal-(1->3)-alpha-D-Gal-(1->4)-D-GlcNAc-(CH2)5CO2H		alpha-D-Galp-(1->3)-alpha-D-Galp-(1->4)-D-GlcpNAc-(CH2)5CO2H p	CBMDCZQUSNWPJM-VDYSRVKASA-N	InChI=1S/C26H45NO18/c1-10(31)27-15-18(36)22(13(9-30)43-24(15)40-6-4-2-3-5-14(32)33)44-26-21(39)23(17(35)12(8-29)42-26)45-25-20(38)19(37)16(34)11(7-28)41-25/h11-13,15-26,28-30,34-39H,2-9H2,1H3,(H,27,31)(H,32,33)/t11-,12-,13-,15-,16+,17+,18-,19+,20-,21-,22-,23+,24?,25-,26-/m1/s1	C26H45NO18	6-{[alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl]oxy}hexanoic acid	659.63140	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)OC1OCCCCCC(O)=O	6-{[alpha-D-galactosyl-(1->3)-alpha-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl]oxy}hexanoic acid		chebi:25384		pmid	12538718;	;formula	C26H45NO18
chebi:82322				trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2- furyl)-vinyl]-1,3,4-oxadiazole		QLKWZSDBTUTCIJ-PPRDQHCASA-N	InChI=1S/C11H11N5O4/c1-15(2)7-12-11-14-13-9(20-11)5-3-8-4-6-10(19-8)16(17)18/h3-7H,1-2H3/b5-3+,12-7+	CN(C)\\C=N\\c1nnc(\\C=C\\c2ccc(o2)[N+]([O-])=O)o1	277.23610	N,N-dimethyl-N'-(5-(2-(5-nitro-2-furyl)vinyl)-1,3,4-oxadiazol-2-yl)-Formamidine	C11H11N5O4				cas	25962-77-0;	;kegg	C19232;	;formula	C11H11N5O4
chebi:37209				L-pinitol		DSCFFEYYQKSRSV-FQGZZYRYSA-N	C7H14O6	(1R,2R,3S,4R,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol	CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m1/s1	194.18246	1L-3-O-methyl-chiro-inositol		chebi:37208		beilstein	2501220;	;reaxys	2501220;	;formula	C7H14O6
chebi:75210				3,5-dihydroxyphenylglyoxylate		181.12230	IXVSXZQERGYQTA-UHFFFAOYSA-M	Oc1cc(O)cc(c1)C(=O)C([O-])=O	2-(3,5-dihydroxyphenyl)-2-oxoacetate	C8H5O5	InChI=1S/C8H6O5/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,9-10H,(H,12,13)/p-1	(3,5-dihydroxyphenyl)(oxo)acetate		chebi:35179		formula	C8H5O5
chebi:49264				nonatrienedicarboxylic acid		nonatrienedicarboxylic acid	nonatrienedicarboxylic acids		chebi:35692		formula	
chebi:80766				SQ 26180		CO[C@@]1(CN(C1=O)S(O)(=O)=O)NC(C)=O	C6H10N2O6S	238.21800	RFAUYXHDQGJQSD-ZCFIWIBFSA-N	InChI=1S/C6H10N2O6S/c1-4(9)7-6(14-2)3-8(5(6)10)15(11,12)13/h3H2,1-2H3,(H,7,9)(H,11,12,13)/t6-/m1/s1		chebi:50695		kegg	C16842;	;formula	C6H10N2O6S
chebi:99165				LSM-10544		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@H](C)C(C)C)[C@H](C)CO	RFSXMDVZFWHRJB-HRGDABNKSA-N	InChI=1S/C29H41N3O4/c1-19(2)22(5)30-29(35)31(6)16-27-20(3)15-32(21(4)17-33)28(34)26-14-10-9-13-25(26)24-12-8-7-11-23(24)18-36-27/h7-14,19-22,27,33H,15-18H2,1-6H3,(H,30,35)/t20-,21+,22+,27+/m0/s1	C29H41N3O4	495.655				lincs	LSM-10544;	;formula	C29H41N3O4
chebi:87214				azocarmine B		C.I. 50090	InChI=1S/C28H19N3O9S3.2Na/c32-41(33,34)18-10-12-20-21(14-18)24(29-23-13-11-19(42(35,36)37)15-27(23)43(38,39)40)16-26-28(20)30-22-8-4-5-9-25(22)31(26)17-6-2-1-3-7-17;;/h1-16H,(H3,32,33,34,35,36,37,38,39,40);;/q;2*+1/p-2	QZKHGYGBYOUFGK-UHFFFAOYSA-L	Acid red 103	C28H17N3Na2O9S3	[Na+].[Na+].[O-]S(=O)(=O)c1ccc(Nc2cc3[n+](-c4ccccc4)c4ccccc4nc3c3ccc(cc23)S([O-])(=O)=O)c(c1)S([O-])(=O)=O	681.62400	disodium 4-[(7-phenyl-3-sulfonatobenzo[a]phenazin-7-ium-5-yl)amino]benzene-1,3-disulfonate				reaxys	14926140;	;formula	C28H17N3Na2O9S3;	;pmid	23473402	4125880	23044107
chebi:120128				N-[(4-fluorophenyl)methyl]-2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C22H25FN2O6S/c1-30-17-3-2-4-19(11-17)32(28,29)25-20-10-9-18(31-21(20)14-26)12-22(27)24-13-15-5-7-16(23)8-6-15/h2-11,18,20-21,25-26H,12-14H2,1H3,(H,24,27)/t18-,20+,21-/m0/s1	RCCDRCNDPSXTFI-TYPHKJRUSA-N	464.509	COC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC=C(C=C3)F	C22H25FN2O6S		chebi:35358		lincs	LSM-31571;	;formula	C22H25FN2O6S
chebi:128414				[(1R,2aS,8bS)-4-[(2-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone		408.466	InChI=1S/C24H25FN2O3/c25-18-11-5-3-9-16(18)24(30)26-13-20-22(17-10-4-6-12-19(17)26)21(14-28)27(20)23(29)15-7-1-2-8-15/h3-6,9-12,15,20-22,28H,1-2,7-8,13-14H2/t20-,21+,22+/m1/s1	CAEYGZMFCDCAEW-FSSWDIPSSA-N	C24H25FN2O3	C1CCC(C1)C(=O)N2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@@H]2CO)C(=O)C5=CC=CC=C5F				lincs	LSM-39969;	;formula	C24H25FN2O3
chebi:133821				(5,6,15R)-trihydroxy-(7E,9E,11Z,13E,17Z)-icosapentaenoate(1-)		C20H29O5	349.442	(5,6,15R)-trihydroxy-(7E,9E,11Z,13E,17Z)-icosapentaenoate	ZZMKOZNTEJVKRY-GUBQSTNLSA-M	InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h3-10,13-14,17-19,21-23H,2,11-12,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,8-3-,13-9+,14-10+/t17-,18?,19?/m1/s1	C(\\C=C/C=C/[C@@H](C/C=C\\CC)O)=C/C=C/C(C(CCCC(=O)[O-])O)O		chebi:67022		pmid	11192938;	;formula	C20H29O5
chebi:126686				(1R)-1'-[cyclopentyl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-N-propan-2-yl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		InChI=1S/C27H38N4O4/c1-17(2)28-26(34)31-16-27(10-12-30(13-11-27)25(33)18-6-4-5-7-18)23-20-9-8-19(35-3)14-21(20)29-24(23)22(31)15-32/h8-9,14,17-18,22,29,32H,4-7,10-13,15-16H2,1-3H3,(H,28,34)/t22-/m0/s1	C27H38N4O4	482.616	BDHHGJUFFFJCPO-QFIPXVFZSA-N	CC(C)NC(=O)N1CC2(CCN(CC2)C(=O)C3CCCC3)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC				lincs	LSM-38249;	;formula	C27H38N4O4
chebi:40149				(3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide		286.36886	(3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE	O=C1C[C@@H](CN1C1CCCCC1)C(=O)Nc1ccccc1	C17H22N2O2	BVUSHGJZBZMDML-ZDUSSCGKSA-N	(3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide	InChI=1S/C17H22N2O2/c20-16-11-13(12-19(16)15-9-5-2-6-10-15)17(21)18-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,18,21)/t13-/m0/s1		chebi:46770		drugbank	DB07155;	;pdbechem	566;	;formula	C17H22N2O2
chebi:52376				episteryl palmitoleate		5alpha-ergosta-7,24(28)-dien-3beta-yl (9Z)-hexadec-9-enoate	episterol palmitoleate	[H][C@@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\\C=C/CCCCCC	SYZHHZICOBPDNN-ADJCQIKLSA-N	C44H74O2	635.05720	InChI=1S/C44H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h13-14,25,33,35-37,39-41H,4,8-12,15-24,26-32H2,1-3,5-7H3/b14-13-/t35-,36+,37+,39-,40+,41+,43+,44-/m1/s1		chebi:52393		formula	C44H74O2;	;lipid_maps_instance	LMST01031009
chebi:110111				N-[[(4R,5R)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO	506.657	C26H38N2O6S	InChI=1S/C26H38N2O6S/c1-19-15-28(20(2)17-29)35(31,32)25-13-12-22(11-7-10-21-8-5-6-9-21)14-23(25)34-24(19)16-27(3)26(30)18-33-4/h12-14,19-21,24,29H,5-6,8-10,15-18H2,1-4H3/t19-,20+,24+/m1/s1	IWCIQXTVMOHXRP-NMMYMHLASA-N		chebi:35618		lincs	LSM-21538;	;formula	C26H38N2O6S
chebi:99908				N-[(2S,4aR,12aS)-2-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-thiazolecarboxamide		CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CSC=N4)CC(=O)NCC5=CC(=C(C=C5)Cl)Cl	C27H26Cl2N4O5S	LHGVLKOLCXFJRT-VXWZWFMZSA-N	589.492	InChI=1S/C27H26Cl2N4O5S/c1-33-22-6-4-17(10-25(34)30-11-15-2-5-19(28)20(29)8-15)38-24(22)12-37-23-7-3-16(9-18(23)27(33)36)32-26(35)21-13-39-14-31-21/h2-3,5,7-9,13-14,17,22,24H,4,6,10-12H2,1H3,(H,30,34)(H,32,35)/t17-,22+,24+/m0/s1				lincs	LSM-11287;	;formula	C27H26Cl2N4O5S
chebi:79883				Estra-1,3,5(10)-triene-3,6alpha,17beta-triol triacetate		CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@H](OC(C)=O)c4cc(OC(C)=O)ccc4[C@H]3CC[C@]12C	C24H30O6	InChI=1S/C24H30O6/c1-13(25)28-16-5-6-17-18-9-10-24(4)21(7-8-23(24)30-15(3)27)19(18)12-22(20(17)11-16)29-14(2)26/h5-6,11,18-19,21-23H,7-10,12H2,1-4H3/t18-,19-,21+,22+,23+,24+/m1/s1	LMXGPAGGDXVARU-ULHSUKCYSA-N	414.49140				kegg	C15382;	;formula	C24H30O6
chebi:79587				4-Chloro-alpha-[4-[2-(diethylamino)ethoxy]phenyl]-alpha-phenylbenzeneethanol		C26H30ClNO2	423.97500	JGLROVOJKXIJKB-UHFFFAOYSA-N	InChI=1S/C26H30ClNO2/c1-3-28(4-2)18-19-30-25-16-12-23(13-17-25)26(29,22-8-6-5-7-9-22)20-21-10-14-24(27)15-11-21/h5-17,29H,3-4,18-20H2,1-2H3	CCN(CC)CCOc1ccc(cc1)C(O)(Cc1ccc(Cl)cc1)c1ccccc1				kegg	C15067;	;formula	C26H30ClNO2
chebi:64099				4-fluoro-N-\{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl\}benzamide hydrochloride		HWLZKPKZVOLFGK-UHFFFAOYSA-N	4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide hydrochloride	1-((4-Fluorobenzoylamino)ethyl)-4-(7-methoxy-1-naphthyl)piperazine hydrochloride	S 14506	InChI=1S/C24H26FN3O2.ClH/c1-30-21-10-7-18-3-2-4-23(22(18)17-21)28-15-13-27(14-16-28)12-11-26-24(29)19-5-8-20(25)9-6-19;/h2-10,17H,11-16H2,1H3,(H,26,29);1H	443.94100	S 14506 hydrochloride	S14506 hydrochloride	S14506 monohydrochloride	C24H27ClFN3O2	S 14506 monohydrochloride	Cl.COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1	S-14506				cas	135721-98-1;	;reaxys	8374093;	;formula	C24H27ClFN3O2;	;pmid	7698199
chebi:125596				2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1-benzopyran-4-one		C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3)O)O)O)O	ARYCMKPCDNHQCL-UHFFFAOYSA-N	C15H10O6	InChI=1S/C15H10O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-6,16-17,19-20H	286.237				lincs	LSM-37140;	;formula	C15H10O6
chebi:50545				trans-isoeugenol		2-Methoxy-4-[(1E)-1-propenyl]phenol	COc1cc(\\C=C\\C)ccc1O	BJIOGJUNALELMI-ONEGZZNKSA-N	Isoeugenol (I)	Propenylgualacol	InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+	(E)-2-Methoxy-4-(prop-1-enyl)phenol	iso-Eugenol 2	2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol	trans-4-Propenylgualacol	2-Methoxy-4-propenylphenol	164.20108	trans-p-Propenylquaiacol	3-Methoxy-4-hydroxypropenylbenzene	trans-2-methoxy-4-(1-propenyl)phenol	trans-2-Methoxy-4-propenylphenol	4-Hydroxy-3-methoxy-1-propenylbenzene	C10H12O2	Isoeugenol trans-form	3-Methoxy-4-hydroxy-1-propen-1-ylbenzene	Isoeugenol E	trans-isoeugenol	Isoeugenol Z		chebi:18224		beilstein	2046156;	;kegg	C10469;	;hmdb	HMDB05802;	;formula	C10H12O2;	;cas	5932-68-3	97-54-1;	;metacyc	ISOEUGENOL;	;reaxys	2046156;	;knapsack	C00000620;	;pmid	15964168	24421258
chebi:90246				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-Cer(2-)		GD1alpha(2-)	C52H82N4O39R2	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->6)]-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(2-)	1387.213	O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@H](O)*)NC(*)=O)[C@@H]([C@H]2O)O)CO)CO)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)O[C@H]5[C@@H]([C@@H](O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)[C@H]([C@H](O5)CO)O)O)NC(C)=O	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(2-)		chebi:88057		formula	C52H82N4O39R2
chebi:31984				Pethidine hydrochloride		Meperidine hydrochloride	C15H21NO2.HCl	Pethidine hydrochloride				cas	50-13-5;	;kegg	D01383;	;formula	C15H21NO2.HCl
chebi:86113				(25R)-4beta,26-dihydroxycholesterol		C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	(3beta,4beta,25R)-cholest-5-ene-3,4,26-triol	418.65230	(25R)-cholest-5-ene-3beta,4beta,26-triol	C27H46O3	InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)20-10-11-21-19-8-9-23-25(30)24(29)13-15-27(23,4)22(19)12-14-26(20,21)3/h9,17-22,24-25,28-30H,5-8,10-16H2,1-4H3/t17-,18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1	(25R)-4beta,26-dihydroxycholesterol	IDLRVFXWSUWMHI-KUYJPBLDSA-N		chebi:35348		formula	C27H46O3
chebi:18844				1'-deoxyabscisic acid		CC(\\C=C\\C1C(C)=CC(=O)CC1(C)C)=C\\C(O)=O	C15H20O3	(+-)-1'-deoxyabscisic acid	248.31750	(2Z,4E)-3-methyl-5-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)penta-2,4-dienoic acid	InChI=1S/C15H20O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h5-8,13H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-	FCRACOPGPMPSHN-LXGGSRJLSA-N		chebi:79020	chebi:35871		reaxys	2649145;	;formula	C15H20O3
chebi:84811				1-[(9Z)-hexadecenoyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine		Phosphatidylcholine(16:1w7/18:1w9)	758.06030	GPCho(16:1/18:1)	PC(16:1n7/18:1n9)	PC(16:1(9Z)/18:1(9Z))	Phosphatidylcholine(16:1/18:1)	C42H80NO8P	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	PC(16:1w7/18:1w9)	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h17,19-21,40H,6-16,18,22-39H2,1-5H3/b19-17-,21-20-/t40-/m1/s1	PC(16:1/18:1)	ZRCWDIULNHKQRD-RWGOWQMXSA-N	GPCho(16:1w7/18:1w9)	(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	GPCho(34:2)	1-Palmitoleoyl-2-oleoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(16:1n7/18:1n9)	GPCho(16:1n7/18:1n9)		chebi:64516		hmdb	HMDB08005;	;formula	C42H80NO8P;	;lipid_maps_instance	LMGP01010688
chebi:133179				N(5)-acetylornithine		N(delta)-acetylornithine	InChI=1S/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)	SRXKAYJJGAAOBP-UHFFFAOYSA-N	174.198	C7H14N2O3	C(CCNC(=O)C)C(C(O)=O)N	delta-acetylornithine	N(5)-acetylornithine				pmid	508804;	;formula	C7H14N2O3;	;reaxys	637913
chebi:71396				2-oxo-AMP		Nc1nc(=O)[nH]c2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	363.22060	CGCGQFDYTLYDPF-UUOKFMHZSA-N	2-oxoadenosine 5'-phosphate	2-oxo-3-hydroadenosine 5'-(dihydrogen phosphate)	C10H14N5O8P	InChI=1S/C10H14N5O8P/c11-7-4-8(14-10(18)13-7)15(2-12-4)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1	2-oxoadenosine 5'-(dihydrogen phosphate)		chebi:37021		formula	C10H14N5O8P
chebi:33868				altronates				chebi:33760		
chebi:96574				3-[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-5-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		InChI=1S/C32H40N4O7S/c1-21-18-36(22(2)20-37)44(40,41)30-15-10-24(23-8-7-9-25(16-23)31(38)34(3)4)17-28(30)43-29(21)19-35(5)32(39)33-26-11-13-27(42-6)14-12-26/h7-17,21-22,29,37H,18-20H2,1-6H3,(H,33,39)/t21-,22+,29+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	CBOPBGRHGQIOTR-DKGMKSHISA-N	C32H40N4O7S	624.750				lincs	LSM-7953;	;formula	C32H40N4O7S
chebi:85140				(9Z)-12-(phosphonooxy)octadecenoic acid		CCCCCCC(C\\C=C/CCCCCCCC(O)=O)OP(O)(O)=O	(9Z)-12-(phosphonatooxy)octadec-9-enoic acid	378.44070	12-(phosphonooxy)oleic acid	UJCSYVRPPFDKQR-XFXZXTDPSA-N	C18H35O6P	InChI=1S/C18H35O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H2,21,22,23)/b12-9-		chebi:36952		formula	C18H35O6P
chebi:41888				(2S)-7-hydroxyflavanone		InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m0/s1	C15H12O3	Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccccc1	SWAJPHCXKPCPQZ-AWEZNQCLSA-N	(2S)-7-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one	240.25400	7-HYDROXY-2-PHENYL-CHROMAN-4-ONE		chebi:34483		beilstein	7134185;	;pdbechem	DDC;	;formula	C15H12O3
chebi:117437				2-[(1R,3S,4aS,9aR)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		472.556	C1CC1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5	InChI=1S/C24H28N2O6S/c27-14-22-24-20(11-17(31-22)12-23(28)25-13-15-6-7-15)19-10-16(8-9-21(19)32-24)26-33(29,30)18-4-2-1-3-5-18/h1-5,8-10,15,17,20,22,24,26-27H,6-7,11-14H2,(H,25,28)/t17-,20-,22+,24+/m0/s1	C24H28N2O6S	UITZQDWRSZBATF-HYWXBTQMSA-N		chebi:35358		lincs	LSM-28886;	;formula	C24H28N2O6S
chebi:96772				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-2-phenylacetamide		C24H35N5O4	InChI=1S/C24H35N5O4/c1-18-14-28(19(2)16-30)23(31)10-7-11-29-21(13-25-26-29)17-33-22(18)15-27(3)24(32)12-20-8-5-4-6-9-20/h4-6,8-9,13,18-19,22,30H,7,10-12,14-17H2,1-3H3/t18-,19+,22-/m0/s1	MESWQEBVROHANN-JQVVWYNYSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)CC3=CC=CC=C3)[C@H](C)CO	457.567		chebi:24995		lincs	LSM-8151;	;formula	C24H35N5O4
chebi:84503				4-hydroxy-3-all-trans-decaprenylbenzoate		CMPNJZREBHCPHN-LTNIBBDRSA-M	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(ccc1O)C([O-])=O	3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxybenzoate	C57H85O3	InChI=1S/C57H86O3/c1-44(2)21-12-22-45(3)23-13-24-46(4)25-14-26-47(5)27-15-28-48(6)29-16-30-49(7)31-17-32-50(8)33-18-34-51(9)35-19-36-52(10)37-20-38-53(11)39-40-54-43-55(57(59)60)41-42-56(54)58/h21,23,25,27,29,31,33,35,37,39,41-43,58H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,59,60)/p-1/b45-23+,46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+	4-hydroxy-3-all-trans-decaprenylbenzoate	818.28350		chebi:24675		metacyc	CPD-9864;	;formula	C57H85O3
chebi:50255				alpha-D-allofuranose		InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1	180.15588	AVVWPBAENSWJCB-RXRWUWDJSA-N	alpha-D-allofuranose	[H][C@@]1(O[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO	C6H12O6		chebi:50254		beilstein	1723607;	;formula	C6H12O6
chebi:32158				streptomycin sulfate		Streptomycin sulfate	2C21H39N7O12.3H2O4S				cas	3810-74-0;	;kegg	D01350;	;formula	2C21H39N7O12.3H2O4S
chebi:79466				2-(2,4,5-trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one		COc1cc(OC)c(cc1OC)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1	agecorynin C	GQZBZQRNQGILGI-UHFFFAOYSA-N	432.42060	5,6,7,8-tetramethoxy-2-(2,4,5-trimethoxyphenyl)-4H-chromen-4-one	2',4',5,5',6,7,8-heptamethoxyflavone	InChI=1S/C22H24O9/c1-24-13-10-16(26-3)15(25-2)8-11(13)14-9-12(23)17-18(27-4)20(28-5)22(30-7)21(29-6)19(17)31-14/h8-10H,1-7H3	C22H24O9		chebi:25241		cas	70460-31-0;	;kegg	C14942;	;knapsack	C00003969;	;reaxys	4339158;	;formula	C22H24O9
chebi:116520				N-(1,3-benzodioxol-5-yl)-1-[4-(4-morpholinylsulfonyl)phenyl]-4-piperidinecarboxamide		InChI=1S/C23H27N3O6S/c27-23(24-18-1-6-21-22(15-18)32-16-31-21)17-7-9-25(10-8-17)19-2-4-20(5-3-19)33(28,29)26-11-13-30-14-12-26/h1-6,15,17H,7-14,16H2,(H,24,27)	473.544	C23H27N3O6S	KMOUVLZOJLLOTQ-UHFFFAOYSA-N	C1CN(CCC1C(=O)NC2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)S(=O)(=O)N5CCOCC5				lincs	LSM-27974;	;formula	C23H27N3O6S
chebi:91286				5(S),15(S)-DiHETE		5,15-Dihydroxy-6,8,11,13-eicosatetraenoic acid	5S,15S-dihydroxy-6E,8Z,11Z,13E-eicosatetraenoic acid	(5S,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoic acid	336.466	C20H32O4	5,15-DiHETE	UXGXCGPWGSUMNI-BVHTXILBSA-N	5S,15S-DiHETE	5(S),15(S)-Dihydroxy-6,13-trans-8,11-cis-eicosatetraenoic acid	(5S,15S)-dihydroxy-(6E,8Z,11Z,13E)-eicosatetraenoic acid	(5S,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosatetraenoic acid	C(CCC[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](CCCCC)O)O)(O)=O	InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1	(5S,15S)-dihydroxy-(6E,8Z,11Z,13E)-icosatetraenoic acid	5,15-Dihydroxyeicosatetraenoic acid		chebi:72868		hmdb	HMDB10216;	;formula	C20H32O4;	;lipid_maps_instance	LMFA03060010;	;cas	82200-87-1;	;pmid	26398714	22068350	6806263	2155268	2127820;	;reaxys	4472597
chebi:79467				2-(2,5-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one		COc1ccc(OC)c(c1)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1	C21H22O8	InChI=1S/C21H22O8/c1-23-11-7-8-14(24-2)12(9-11)15-10-13(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-15/h7-10H,1-6H3	FJNLODZIVSPGBA-UHFFFAOYSA-N	402.39460	2-(2,5-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-chromen-4-one	2',5',5,6,7,8-hexamethoxyflavone		chebi:25241		cas	70460-30-9;	;kegg	C14943;	;reaxys	8086965;	;formula	C21H22O8
chebi:95527				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		KWAFQNIHTBJTFB-JBYIUTFZSA-N	C24H34F3N5O3	497.555	InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)8-5-9-31-13-21(28-29-31)16-35-22(17)14-30(3)12-19-6-4-7-20(10-19)24(25,26)27/h4,6-7,10,13,17-18,22,33H,5,8-9,11-12,14-16H2,1-3H3/t17-,18-,22-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-6906;	;formula	C24H34F3N5O3
chebi:66922				citrullinate		2-amino-5-(carbamoylamino)pentanoate	NC(CCCNC(N)=O)C([O-])=O	C6H12N3O3	174.17780	RHGKLRLOHDJJDR-UHFFFAOYSA-M	InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/p-1		chebi:33558		formula	C6H12N3O3
chebi:49075				2-formylglutaric acid		InChI=1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)	NMUKFRCHLYPKSR-UHFFFAOYSA-N	[H]C(=O)C(CCC(O)=O)C(O)=O	2-formylpentanedioic acid	160.12472	2-Formylglutarate	C6H8O5		chebi:35692	chebi:17478		kegg	C16159;	;formula	C6H8O5
chebi:60020				3',4',5'-O-trimethyltricetin(1-)		5-hydroxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-4H-chromen-7-olate	C18H15O7	CPCPHNWWTJLXKQ-UHFFFAOYSA-M	InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3/p-1	3',4',5'-O-trimethyltricetin	343.30750	COc1cc(cc(OC)c1OC)-c1cc(=O)c2c(O)cc([O-])cc2o1				metacyc	CPD-12573;	;formula	C18H15O7
chebi:105906				5-[4-(1-imidazolyl)phenoxy]-1-phenyltetrazole		CBVWHRCGFLHGCV-UHFFFAOYSA-N	InChI=1S/C16H12N6O/c1-2-4-14(5-3-1)22-16(18-19-20-22)23-15-8-6-13(7-9-15)21-11-10-17-12-21/h1-12H	C16H12N6O	304.307	C1=CC=C(C=C1)N2C(=NN=N2)OC3=CC=C(C=C3)N4C=CN=C4				lincs	LSM-17267;	;formula	C16H12N6O
chebi:118435				1-(1,3-benzodioxol-5-yl)-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]urea		GZDPKZCGLLNMKC-PQNGQFLHSA-N	C26H32N4O6	InChI=1S/C26H32N4O6/c31-16-24-21(28-26(33)27-18-6-9-22-23(14-18)35-17-34-22)8-7-20(36-24)15-25(32)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-6,9,14,20-21,24,31H,7-8,10-13,15-17H2,(H2,27,28,33)/t20-,21-,24-/m1/s1	C1C[C@H]([C@H](O[C@H]1CC(=O)N2CCN(CC2)C3=CC=CC=C3)CO)NC(=O)NC4=CC5=C(C=C4)OCO5	496.556				lincs	LSM-29884;	;formula	C26H32N4O6
chebi:88920				PC(14:1(9Z)/22:0)		Phosphatidylcholine(36:1)	1-Myristoleoyl-2-behenoyl-sn-glycero-3-phosphocholine	GPCho(14:1n5/22:0)	C44H86NO8P	Phosphatidylcholine(14:1/22:0)	InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h13,15,42H,6-12,14,16-41H2,1-5H3/b15-13-/t42-/m1/s1	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	OSTGKIDWKPXCRQ-FASREOMLSA-N	GPCho(14:1w5/22:0)	Phosphatidylcholine(14:1n5/22:0)	Lecithin	PC(14:1n5/22:0)	PC aa C36:1	PC(36:1)	PC(14:1/22:0)	PC(14:1w5/22:0)	GPCho(14:1/22:0)	GPCho(36:1)	(2-{[(2R)-2-(docosanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	788.131	Phosphatidylcholine(14:1w5/22:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07919;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H86NO8P;	;pmid	24023812
chebi:104258				1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C24H37F3N4O4/c1-15(2)28-23(33)29-18-7-8-20-19(11-18)22(32)30(5)13-21(34-6)16(3)12-31(17(4)14-35-20)10-9-24(25,26)27/h7-8,11,15-17,21H,9-10,12-14H2,1-6H3,(H2,28,29,33)/t16-,17-,21+/m1/s1	LWXKGGIJWSHZGV-LZJOCLMNSA-N	502.571	C24H37F3N4O4	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F		chebi:24995		lincs	LSM-15623;	;formula	C24H37F3N4O4
chebi:58104				nucleoside triphosphate(3-)		NTP trianion	385.07300	C[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O	C5H9O13P3R	NTP(3-)	ribonucleoside triphosphate trianion	ribonucleoside triphosphate(3-)	nucleoside triphosphate trianion				formula	C5H9O13P3R
chebi:103096				N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		RHXUULWZVSTJED-MHPIHPPYSA-N	InChI=1S/C27H36N4O4/c1-18-14-31(15-20-9-11-28-12-10-20)19(2)17-35-24-13-22(29-26(32)21-5-6-21)7-8-23(24)27(33)30(3)16-25(18)34-4/h7-13,18-19,21,25H,5-6,14-17H2,1-4H3,(H,29,32)/t18-,19-,25-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=NC=C4	480.600	C27H36N4O4		chebi:24995		lincs	LSM-14441;	;formula	C27H36N4O4
chebi:109702				LSM-21130		InChI=1S/C14H15N5/c1-2-5-11(6-3-1)7-4-8-15-13-12-14(17-9-16-12)19-10-18-13/h1-3,5-6,9-10H,4,7-8H2,(H2,15,16,17,18,19)/p+1	C14H16N5	C1=CC=C(C=C1)CCCNC2=[NH+]C=NC3=C2NC=N3	254.311	FVBWMJCJGPRURZ-UHFFFAOYSA-O		chebi:35666		lincs	LSM-21130;	;formula	C14H16N5
chebi:112918				1-[2-(4-chlorophenyl)sulfonylethyl]-1-ethyl-3-phenylurea		CCN(CCS(=O)(=O)C1=CC=C(C=C1)Cl)C(=O)NC2=CC=CC=C2	366.864	C17H19ClN2O3S	FUQQYRCZSKTHAY-UHFFFAOYSA-N	InChI=1S/C17H19ClN2O3S/c1-2-20(17(21)19-15-6-4-3-5-7-15)12-13-24(22,23)16-10-8-14(18)9-11-16/h3-11H,2,12-13H2,1H3,(H,19,21)				lincs	LSM-24328;	;formula	C17H19ClN2O3S
chebi:81517				3,4,5,3',4',5'-Hexachlorobiphenyl		PCB 169	Clc1cc(cc(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1	ZHLICBPIXDOFFG-UHFFFAOYSA-N	360.87800	C12H4Cl6	InChI=1S/C12H4Cl6/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4H		chebi:36722	chebi:27096		cas	32774-16-6;	;kegg	C18115;	;formula	C12H4Cl6
chebi:99310				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-methoxyacetamide		YLZXNIXKCHRFQK-NHAHXKBOSA-N	420.457	InChI=1S/C21H28N2O7/c1-27-12-19(25)22-13-2-3-17-15(8-13)16-9-14(29-18(11-24)21(16)30-17)10-20(26)23-4-6-28-7-5-23/h2-3,8,14,16,18,21,24H,4-7,9-12H2,1H3,(H,22,25)/t14-,16+,18+,21-/m1/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)N4CCOCC4	C21H28N2O7				lincs	LSM-10689;	;formula	C21H28N2O7
chebi:18050		chebi:42943	chebi:42812	chebi:42814	chebi:42899	chebi:21308	chebi:13110	chebi:6227		L-glutamine		Q	ZDXPYRJPNDTMRX-VKHMYHEASA-N	L-glutamic acid gamma-amide	L-Glutamine	146.14458	L-(+)-glutamine	L-Glutamin	Glutamic acid 5-amide	L-2-aminoglutaramic acid	Levoglutamide	L-2-Aminoglutaramic acid	C5H10N2O3	N[C@@H](CCC(N)=O)C(O)=O	GLUTAMINE	L-glutamine	(2S)-2-amino-4-carbamoylbutanoic acid	(S)-2,5-diamino-5-oxopentanoic acid	Glutamic acid amide	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1	L-Glutaminsaeure-5-amid	(2S)-2,5-diamino-5-oxopentanoic acid		chebi:24318	chebi:83813	chebi:15705	chebi:28300		wikipedia	Glutamine;	;lincs	LSM-4741;	;kegg	D00015	C00064;	;formula	C5H10N2O3;	;cas	56-85-9;	;metacyc	GLN;	;knapsack	C00001359;	;reaxys	1723797;	;beilstein	1723797;	;pdbechem	GLN;	;hmdb	HMDB00641;	;ecmdb	ECMDB00641;	;gmelin	3509;	;drugbank	DB00130;	;ymdb	YMDB00002;	;pmid	22206385	11139387	22451274	22575040	15204730	22770225	22055478	22453904
chebi:36759		chebi:24227	chebi:24226		geranylfarnesol		geranylfarnesols	3,7,11,15,19-pentamethyleicosa-2,6,10,14,18-pentaenol	geranylfarnesol		chebi:26244		formula	
chebi:85269				9-fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid		InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)	9-fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid	261.24840	DPSPPJIUMHPXMA-UHFFFAOYSA-N	C14H12FNO3	CC1CCc2cc(F)cc3c2n1cc(C(O)=O)c3=O		chebi:47881		formula	C14H12FNO3
chebi:70976				N-acetyltryptophan		246.26190	N-acetyltryptophan	N-acetyl-DL-tryptophan	InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)	2-(acetylamino)-3-(1H-indol-3-yl)propanoic acid	CC(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O	DZTHIGRZJZPRDV-UHFFFAOYSA-N	Acetyltryptophan	C13H14N2O3		chebi:21575		cas	87-32-1;	;reaxys	487262;	;formula	C13H14N2O3;	;pmid	22770225
chebi:129045				[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1'-ethylsulfonyl-7-methoxy-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		CCS(=O)(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC6=C(C=C5)OCO6	InChI=1S/C25H29N3O6S/c1-3-35(30,31)28-13-25(14-28)12-27(10-16-4-7-21-22(8-16)34-15-33-21)20(11-29)24-23(25)18-6-5-17(32-2)9-19(18)26-24/h4-9,20,26,29H,3,10-15H2,1-2H3/t20-/m1/s1	FTLTXKHDMSAZSH-HXUWFJFHSA-N	C25H29N3O6S	499.581				lincs	LSM-40597;	;formula	C25H29N3O6S
chebi:98274				3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide		427.492	C19H26FN3O5S	CN1CCN(CC1)C(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	BAJOMULNWMTCGT-CGTJXYLNSA-N	InChI=1S/C19H26FN3O5S/c1-22-7-9-23(10-8-22)19(25)12-15-5-6-17(18(13-24)28-15)21-29(26,27)16-4-2-3-14(20)11-16/h2-6,11,15,17-18,21,24H,7-10,12-13H2,1H3/t15-,17+,18+/m0/s1		chebi:35358		lincs	LSM-9653;	;formula	C19H26FN3O5S
chebi:22872				(glucosyluronic acid)bilirubin		bilirubin glucuronosides	(glucosyluronic acid)bilirubins		chebi:33886		formula	
chebi:59782				diphemanil methylsulfate		diphemanil methylsulfate	4-(diphenylmethylene)-1,1-dimethylpiperidinium methyl sulfate	diphemanil methosulfate	metilsulfate de diphemanil	metilsulfato de difemanilo	InChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1	COS([O-])(=O)=O.C[N+]1(C)CCC(CC1)=C(c1ccccc1)c1ccccc1	p-(alpha-phenylbenzylidene)-1,1-dimethylpiperidinium methyl sulfate	4-(diphenylmethylidene)-1,1-dimethylpiperidinium methyl sulfate	389.50800	N,N-dimethyl-4-piperidylidene-1,1-diphenylmethane methylsulfate	C21H27NO4S	diphemanili metilsulfas	BREMLQBSKCSNNH-UHFFFAOYSA-M	diphemanil metilsulfate				wikipedia	Diphemanil;	;beilstein	3842254;	;kegg	D06878;	;formula	C21H27NO4S;	;patent	US2739968;	;cas	62-97-5;	;drugbank	DB00729
chebi:79021				(11Z)-3-oxohexadecenoyl-CoA(4-)		InChI=1S/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h7-8,23-24,26,30-32,36,48-49H,4-6,9-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/b8-7-/t26-,30-,31-,32+,36-/m1/s1	1013.88100	C37H58N7O18P3S	(11Z)-3-oxohexadecenoyl-coenzyme A(4-)	LGTVDWICXIBIOI-UBPKJMQESA-J	3-oxo-(11Z)-hexadecenoyl-CoA	CCCC\\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12		chebi:57347	chebi:84947	chebi:77331		pmid	10850979;	;formula	C37H58N7O18P3S
chebi:55336				delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside		713.57100	2-[3-(beta-D-glucopyranosyloxy)-4,5-dihydroxyphenyl]-5,7-dihydroxychromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside	OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-2-9(1-13(34)21(15)38)28-16(5-11-12(33)3-10(32)4-14(11)46-28)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p+1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1	C30H33O20	YHLZPXCREROAPG-YEQKKNNOSA-O		chebi:22798		kegg	C16304;	;formula	C30H33O20
chebi:7614				Nonactin		Nonactin	InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-	C40H64O12	C[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1	736.931	RMIXHJPMNBXMBU-QIIXEHPYSA-N		chebi:25106		cas	6833-84-7;	;kegg	C11186;	;formula	C40H64O12
chebi:99067				(2R,3R,4S)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		282.313	C1=CC(=CC(=C1)F)C2=CC=C(C=C2)[C@H]3[C@H](N[C@H]3C#N)CO	C17H15FN2O	InChI=1S/C17H15FN2O/c18-14-3-1-2-13(8-14)11-4-6-12(7-5-11)17-15(9-19)20-16(17)10-21/h1-8,15-17,20-21H,10H2/t15-,16+,17+/m0/s1	WYIJFLWERXFFKQ-GVDBMIGSSA-N				lincs	LSM-10446;	;formula	C17H15FN2O
chebi:9355				sulfuretin		(Z)-2-[(3,4-dihydroxyphenyl)methylene]-6-hydroxy-2H-benzofuran-3-one	270.23690	Sulfuretin	Oc1ccc2C(=O)\\C(Oc2c1)=C\\c1ccc(O)c(O)c1	RGNXWPVNPFAADO-NSIKDUERSA-N	(2Z)-2-(3,4-dihydroxybenzylidene)-6-hydroxy-1-benzofuran-3(2H)-one	InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-	C15H10O5				cas	120-05-8;	;beilstein	26849;	;kegg	C08730;	;knapsack	C00008026;	;formula	C15H10O5
chebi:67832				pinguisenol		(1R,3aS,4S,5S,7aS)-5-ethenyl-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ol	C15H26O	222.36630	TUCSIUBDOHTKKQ-CAEXGNQWSA-N	C[C@@H]1CC[C@@]2(C)[C@H](C)[C@](O)(CC[C@@]12C)C=C	InChI=1S/C15H26O/c1-6-15(16)10-9-13(4)11(2)7-8-14(13,5)12(15)3/h6,11-12,16H,1,7-10H2,2-5H3/t11-,12+,13+,14+,15-/m1/s1				pmid	21384863;	;formula	C15H26O
chebi:118806				N-[(2S,3R,6R)-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-phenylbenzenesulfonamide		DSJATXUDYPTXRQ-QLBJFCOMSA-N	InChI=1S/C25H33N5O4S/c1-29(2)16-21-17-30(28-26-21)15-14-22-10-13-24(25(18-31)34-22)27-35(32,33)23-11-8-20(9-12-23)19-6-4-3-5-7-19/h3-9,11-12,17,22,24-25,27,31H,10,13-16,18H2,1-2H3/t22-,24-,25-/m1/s1	499.628	CN(C)CC1=CN(N=N1)CC[C@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4	C25H33N5O4S				lincs	LSM-30255;	;formula	C25H33N5O4S
chebi:49568				(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-\{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO\}PROPYL]CARBAMATE		InChI=1S/C28H38N2O8S/c1-19(2)16-30(39(33,34)22-11-9-21(35-3)10-12-22)17-25(31)24(15-20-7-5-4-6-8-20)29-28(32)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,31H,13-18H2,1-3H3,(H,29,32)/t23-,24-,25+,26-,27+/m0/s1	[H]O[C@]([H])(C([H])([H])N(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])S(=O)(=O)c1c([H])c([H])c(OC([H])([H])[H])c([H])c1[H])[C@@]([H])(N([H])C(=O)O[C@@]1([H])C([H])([H])O[C@@]2([H])OC([H])([H])C([H])([H])[C@@]12[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	C28H38N2O8S	UIC 94003	BINXAIIXOUQUKC-UIPNDDLNSA-N	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate	(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE	562.67600				cas	206362-00-7;	;pdbechem	DJR;	;kegg	C15659;	;formula	C28H38N2O8S
chebi:35985				hentriacontan-16-ol		CLDFUWPQRCVRHQ-UHFFFAOYSA-N	16-hentriacontanol	CCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCCC	hentriacontan-16-ol	C31H64O	InChI=1S/C31H64O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3	452.83926		chebi:17135		cas	1070-54-8;	;beilstein	1712354;	;formula	C31H64O
chebi:88739				Retinyl beta-glucuronide		462.577	(2S,3S,4S,5R,6R)-6-{[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	C26H38O7	Retinylglucuronide	O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC\\C=C(/C=C/C=C(\\C=C\\C=2C(CCCC2C)(C)C)/C)\\C)C(O)=O	InChI=1S/C26H38O7/c1-16(11-12-19-18(3)10-7-14-26(19,4)5)8-6-9-17(2)13-15-32-25-22(29)20(27)21(28)23(33-25)24(30)31/h6,8-9,11-13,20-23,25,27-29H,7,10,14-15H2,1-5H3,(H,30,31)/b9-6+,12-11+,16-8-,17-13-/t20-,21-,22+,23-,25+/m0/s1	IYHVRAMISWFIRU-GMBUFXMQSA-N	Retinyl b-glucuronide				hmdb	HMDB10340;	;metacyc	Beta-D-Glucuronides;	;formula	C26H38O7;	;pmid	2756924
chebi:72945				3''-deamino-3''-hydroxykanamycin C(3+)		UPPJKCYSMDGLRE-DNBVWFFRSA-Q	488.50720	(1S,2S,3R,4S,6R)-4,6-diazaniumyl-3-[(2-azaniumyl-2-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl alpha-D-glucopyranoside	C18H38N3O12	3''-deamino-3''-hydroxykanamycin C	InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-8(21)11(26)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1	[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+]				pmid	22374809;	;formula	C18H38N3O12;	;metacyc	CPD-14153
chebi:18297		chebi:12895	chebi:11220	chebi:11354	chebi:43432	chebi:818	chebi:12828	chebi:19207		1D-myo-inositol 1-phosphate		InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m1/s1	Myoinositol 1-phosphate	Ins(1)P	INAPMGSXUVUWAF-UOTPTPDRSA-N	D-myo-Inositol 1-phosphate	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O	1D-myo-Inositol 1-phosphate	I1P	Ins1P	1D-myo-Inositol 1-monophosphate	260.13578	C6H13O9P	Inositol 1-phosphate	(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl dihydrogen phosphate		chebi:25446		cas	15421-51-9;	;pdbechem	IPD;	;kegg	C01177;	;hmdb	HMDB00213;	;formula	C6H13O9P;	;beilstein	2056776;	;drugbank	DB03542;	;reaxys	2056776;	;metacyc	D-MYO-INOSITOL-1-MONOPHOSPHATE;	;knapsack	C00007483;	;pmid	17439666
chebi:64378				emericellamide F		623.82430	CCCCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O1	InChI=1S/C32H57N5O7/c1-9-10-11-12-13-14-15-21(6)25-17-26(38)33-18-27(39)37-28(20(4)5)31(42)36-24(16-19(2)3)30(41)34-22(7)29(40)35-23(8)32(43)44-25/h19-25,28H,9-18H2,1-8H3,(H,33,38)(H,34,41)(H,35,40)(H,36,42)(H,37,39)/t21-,22-,23-,24-,25-,28-/m0/s1	OXVQQJYFLIKNCC-ORUZXOCWSA-N	(3S,6S,9S,12S,19S)-19-[(2S)-decan-2-yl]-3,6-dimethyl-9-(2-methylpropyl)-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone	C32H57N5O7		chebi:64372		pmid	18559263;	;formula	C32H57N5O7
chebi:106435				N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C19H29N3O4	InChI=1S/C19H29N3O4/c1-12-9-20-13(2)11-26-17-8-15(21-14(3)23)6-7-16(17)19(24)22(4)10-18(12)25-5/h6-8,12-13,18,20H,9-11H2,1-5H3,(H,21,23)/t12-,13-,18-/m0/s1	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C	363.452	PEWYMSZXRIJNLE-LXIYXOSZSA-N		chebi:24995		lincs	LSM-17794;	;formula	C19H29N3O4
chebi:67423				Eupatobenzofuran, (rel)-		C\\C=C(\\C)C(=O)O[C@@H]1Oc2cc(C)ccc2[C@@]1(C)O	InChI=1S/C15H18O4/c1-5-10(3)13(16)19-14-15(4,17)11-7-6-9(2)8-12(11)18-14/h5-8,14,17H,1-4H3/b10-5-/t14-,15+/m0/s1	C15H18O4	rel-(Z)-[(2S,3R)-3-Hydroxy-3,6-dimethyl-2,3-dihydrobenzofuran-2-yl]2-methylbut-2-enoate	QBRJXXZJFOHOGJ-KJUPGIGJSA-N	262.30100				pmid	21391659;	;formula	C15H18O4
chebi:97976				LSM-9355		C1CCC(CC1)CN2[C@H]3CN4C(=CC=C(C4=O)C5=CC=C(C=C5)F)[C@@H]2[C@@H]([C@H]3CO)C(=O)O	440.508	CWPRWIPOMXTHMO-KZKAQZJJSA-N	InChI=1S/C25H29FN2O4/c26-17-8-6-16(7-9-17)18-10-11-20-23-22(25(31)32)19(14-29)21(13-28(20)24(18)30)27(23)12-15-4-2-1-3-5-15/h6-11,15,19,21-23,29H,1-5,12-14H2,(H,31,32)/t19-,21-,22+,23+/m0/s1	C25H29FN2O4				lincs	LSM-9355;	;formula	C25H29FN2O4
chebi:117005				2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)thio]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide		C19H16N4OS2	C1CC2=C(C1)N=C(C(=C2)C#N)SCC(=O)NC3=C(C4=C(S3)CCC4)C#N	ZUNCVCXRYKEVJB-UHFFFAOYSA-N	380.489	InChI=1S/C19H16N4OS2/c20-8-12-7-11-3-1-5-15(11)22-18(12)25-10-17(24)23-19-14(9-21)13-4-2-6-16(13)26-19/h7H,1-6,10H2,(H,23,24)				lincs	LSM-28453;	;formula	C19H16N4OS2
chebi:66693				melophlin R		351.52340	(3Z)-3-(1-hydroxy-12-methyltetradecylidene)-1,5-dimethylpyrrolidine-2,4-dione	QDDWPSIPKTZOEU-HNENSFHCSA-N	C21H37NO3	CCC(C)CCCCCCCCCC\\C(O)=C1/C(=O)C(C)N(C)C1=O	InChI=1S/C21H37NO3/c1-5-16(2)14-12-10-8-6-7-9-11-13-15-18(23)19-20(24)17(3)22(4)21(19)25/h16-17,23H,5-15H2,1-4H3/b19-18-		chebi:33823	chebi:74223		chemspider	24715723;	;pmid	16755057;	;formula	C21H37NO3;	;reaxys	10382681
chebi:29728				dTDP-alpha-D-mycaminose		dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-glucopyranose	dTDP-3-dimethylamino-3,6-dideoxy-alpha-D-glucose	575.39800	dTDP-D-mycaminose	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@@H]1O)N(C)C	InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/t9-,10+,11-,12-,13+,14-,15-,17-/m1/s1	C18H31N3O14P2	IJJNPDQFXCRKOA-WHRNYZGVSA-N	thymidine 5'-{3-[3,6-dideoxy-3-(dimethylamino)-alpha-D-glucopyranosyl] dihydrogen diphosphate}				kegg	C11933;	;pmid	12119032	21142177	17342257;	;formula	C18H31N3O14P2;	;reaxys	8098791
chebi:35540				5alpha-bufanolide		358.55732	PXOHOSHERMSUCD-SIEHIEJTSA-N	[H][C@@]1(CCC(=O)OC1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C	InChI=1S/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17+,18-,19+,20+,21-,23-,24+/m0/s1	C24H38O2	5alpha-bufanolide		chebi:22934		formula	C24H38O2
chebi:57967				ADP-D-ribose(2-)		SRNWOUGRCWSEMX-TYASJMOZSA-L	InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1	adenosine 5'-[3-(D-ribofuranos-5-O-yl) diphosphate]	D-ribofuranos-5-yl-ADP dianion	C15H21N5O14P2	ADP-D-ribose	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	557.29990				formula	C15H21N5O14P2
chebi:2706				Anatoxin a		165.233	InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3	SGNXVBOIDPPRJJ-UHFFFAOYSA-N	CC(=O)C1=CCCC2CCC1N2	C10H15NO	Anatoxin a	Ethanone, 1-(9-azabicyclo(4.2.1)non-2-en-2-yl)-, (1R)-				cas	64285-06-9;	;kegg	C10841;	;knapsack	C00002273;	;formula	C10H15NO
chebi:50344				avermectin		avermectins	avermectin		chebi:25106		wikipedia	Avermectin;	;pmid	22039784	22039799	22542398	23165468	8688633;	;formula	
chebi:58242				Renilla luciferyl sulfate(1-)		486.51900	Renilla luciferyl sulfate	InChI=1S/C26H21N3O5S/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)34-35(31,32)33)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,31,32,33)/p-1	Oc1ccc(cc1)-c1cn2c(OS([O-])(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1	FWTNBXHOBWPZGV-UHFFFAOYSA-M	Renilla luciferyl sulfate anion	2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl sulfate	C26H20N3O5S		chebi:58958		formula	C26H20N3O5S
chebi:73092				1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)		PG(14:0/0:0)	CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)CO	1-myristoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	LUTDZDAPSDZVAL-RBUKOAKNSA-N	C20H41O9P	(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropyl myristate	456.50790	(2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropyl tetradecanoate	InChI=1S/C20H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)27-15-19(23)17-29-30(25,26)28-16-18(22)14-21/h18-19,21-23H,2-17H2,1H3,(H,25,26)/t18-,19+/m0/s1		chebi:64845	chebi:87691		formula	C20H41O9P;	;lipid_maps_instance	LMGP04050012
chebi:94684				(4R)-4-[(3R,5S,7S,8S,9R,10S,13R,14S,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid		InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22-,23+,24-/m1/s1	C24H40O4	C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	RUDATBOHQWOJDD-BCBLOIHPSA-N	392.573				lincs	LSM-5720;	;formula	C24H40O4
chebi:27850		chebi:20429	chebi:1885		4-oxo-4,5-dihydroimidazole-5-acetic acid		HSZJBFGOEAJYFT-UHFFFAOYSA-N	(5-Hydroxyimidazole)-4-acetate	Imidazolone acetate	(4-oxo-4,5-dihydro-1H-imidazol-5-yl)acetic acid	5-Hydroxy-4-imidazoleacetate	142.11282	4-Imidazolone-5-acetate	InChI=1S/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2-3H,1H2,(H,8,9)(H,6,7,10)	4-imidazolone-5-acetate	4-imidazoleacetate	C5H6N2O3	OC(=O)CC1NC=NC1=O				kegg	C05133;	;formula	C5H6N2O3
chebi:120847				1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-furanylmethyl)-3-phenylurea		CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(CC3=CC=CO3)C(=O)NC4=CC=CC=C4	401.459	XWEZGHRORYUNNC-UHFFFAOYSA-N	C24H23N3O3	InChI=1S/C24H23N3O3/c1-16-10-11-17(2)22-21(16)13-18(23(28)26-22)14-27(15-20-9-6-12-30-20)24(29)25-19-7-4-3-5-8-19/h3-13H,14-15H2,1-2H3,(H,25,29)(H,26,28)				lincs	LSM-32290;	;formula	C24H23N3O3
chebi:83396				(S)-fipronil		437.14800	C12H4Cl2F6N4OS	Nc1c([S@+]([O-])C(F)(F)F)c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N	ZOCSXAVNDGMNBV-SANMLTNESA-N	5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(S)-(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile	InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2/t26-/m0/s1	(+)-fipronil	(S)-(+)-fipronil		chebi:83394		pmid	20821427	17687584	14667049	24899256	17562454	25077813	24742550	19355792	18835630	23109279	22502899;	;formula	C12H4Cl2F6N4OS;	;reaxys	11246528
chebi:121973				benzenesulfonic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] ester		LFVIVRYHSVBVAI-UHFFFAOYSA-N	484.527	C23H24N4O6S	InChI=1S/C23H24N4O6S/c1-4-32-18-12-15(10-11-17(18)33-34(30,31)16-8-6-5-7-9-16)21(19-13(2)24-26-22(19)28)20-14(3)25-27-23(20)29/h5-12,21H,4H2,1-3H3,(H2,24,26,28)(H2,25,27,29)	CCOC1=C(C=CC(=C1)C(C2=C(NNC2=O)C)C3=C(NNC3=O)C)OS(=O)(=O)C4=CC=CC=C4		chebi:83352		lincs	LSM-33416;	;formula	C23H24N4O6S
chebi:38187				pyridinecarbaldehyde		pyridinecarbaldehydes		chebi:49104		formula	
chebi:104140				4-nitrobenzoic acid (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) ester		FTBMIQNGUUNURB-UHFFFAOYSA-N	InChI=1S/C19H21N2O6/c1-12-17(27-18(22)13-5-7-15(8-6-13)21(23)24)16-11-26-19(2,3)25-10-14(16)9-20(12)4/h5-9H,10-11H2,1-4H3/q+1	373.381	C19H21N2O6	CC1=[N+](C=C2COC(OCC2=C1OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])(C)C)C		chebi:25553		lincs	LSM-15499;	;formula	C19H21N2O6
chebi:108816				1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-10-[[(4-methoxyanilino)-oxomethyl]amino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C28H39N5O6/c1-17(2)29-28(37)32(5)15-24-18(3)14-33(19(4)16-34)26(35)22-8-7-9-23(25(22)39-24)31-27(36)30-20-10-12-21(38-6)13-11-20/h7-13,17-19,24,34H,14-16H2,1-6H3,(H,29,37)(H2,30,31,36)/t18-,19+,24-/m0/s1	541.640	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	C28H39N5O6	IBFNJHBZCKBINA-GLDPYIMESA-N				lincs	LSM-20215;	;formula	C28H39N5O6
chebi:32774				D-tyrosinate(2-)		D-tyrosinate	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2/t8-/m1/s1	N[C@H](Cc1ccc([O-])cc1)C([O-])=O	OUYCCCASQSFEME-MRVPVSSYSA-L	C9H9NO3	D-tyrosinate(2-)	D-tyrosine dianion	(2R)-2-amino-3-(4-oxidophenyl)propanoate	179.17270		chebi:32785		formula	C9H9NO3
chebi:126213				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		BPRBOEBHCISTIC-IYKVEEHISA-N	614.776	InChI=1S/C36H46N4O5/c1-26-22-40(27(2)25-41)36(43)32-21-31(37-35(42)15-16-39-17-19-44-20-18-39)13-14-33(32)45-34(26)24-38(3)23-28-9-11-30(12-10-28)29-7-5-4-6-8-29/h4-14,21,26-27,34,41H,15-20,22-25H2,1-3H3,(H,37,42)/t26-,27-,34+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO	C36H46N4O5				lincs	LSM-37780;	;formula	C36H46N4O5
chebi:34160				15H-11,12-EETA		InChI=1S/C20H32O4/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4-,10-7-,16-15+/t17-,18?,19?/m0/s1	336.466	C20H32O4	15-Hydroxy-11,12-epoxyeicosatrienoic acid	CCCCC[C@H](O)\\C=C\\C1OC1C\\C=C/C\\C=C/CCCC(O)=O	(5Z,8Z,13E)-(15S)-11,12-Epoxy-15-hydroxyeicosa-5,8,13-trienoic acid	(5Z,8Z,13E)-(15S)-11,12-Epoxy-15-hydroxyicosa-5,8,13-trienoic acid	15H-11,12-EETA	GELFSVXLSDZDHE-YZSNCDGGSA-N				kegg	C14781;	;formula	C20H32O4
chebi:106090				N-[[(2S,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-fluoro-N-methylbenzamide		C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)F)Br)[C@H](C)CO	494.354	WRXISDPBFZAALF-IQUTYRLHSA-N	C22H25BrFN3O4	InChI=1S/C22H25BrFN3O4/c1-13-10-27(14(2)12-28)22(30)18-8-16(23)9-25-20(18)31-19(13)11-26(3)21(29)15-4-6-17(24)7-5-15/h4-9,13-14,19,28H,10-12H2,1-3H3/t13-,14+,19+/m0/s1				lincs	LSM-17451;	;formula	C22H25BrFN3O4
chebi:63039				caesium chloride		cesium(I) chloride	caesium(I) chloride	Cesium monochloride	cesium chloride	168.35800	AIYUHDOJVYHVIT-UHFFFAOYSA-M	InChI=1S/ClH.Cs/h1H;/q;+1/p-1	caesium monochloride	ClCs	caesium chloride	Tricesium trichloride	[Cl-].[Cs+]				cas	7647-17-8;	;wikipedia	Cesium_chloride;	;pmid	11058836	698485;	;formula	ClCs;	;reaxys	3534981
chebi:80822				Fargesin		C21H22O6	370.39580	COc1ccc(cc1OC)[C@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc2OCOc2c1	InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20-,21+/m1/s1	AWOGQCSIVCQXBT-LYDRAKHJSA-N				kegg	C16957;	;formula	C21H22O6
chebi:65923				fukanefuromarin C		396.47610	(2R*,3S*)-2-[(4Z)-4,8-dimethyl-6-oxonona-4,7-dien-1-yl]-7-hydroxy-2,3-dimethyl-2,3-dihydro-4H-furo[3,2-c]chromen-4-one	NWTCYOAKBSTWBB-NWMOAKGTSA-N	2,3-dihydro-7-hydroxy-2S*,3R*-dimethyl-2-[4,8-dimethyl-4(Z),7-nonadien-6-only]furo[3,2-c]coumarin	C[C@H]1c2c(O[C@]1(C)CCC\\C(C)=C/C(=O)C=C(C)C)c1ccc(O)cc1oc2=O	C24H28O5	InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(29-24)19-9-8-17(25)13-20(19)28-23(21)27/h8-9,11-13,16,25H,6-7,10H2,1-5H3/b15-12-/t16-,24+/m0/s1		chebi:17087		pmid	15043424;	;formula	C24H28O5;	;reaxys	10216261
chebi:126101				(3-fluorophenyl)-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		C23H24FN3O3	STBWPYRDRIUAJO-GOSISDBHSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](NCC34CN(C4)C(=O)C5=CC(=CC=C5)F)CO	409.454	InChI=1S/C23H24FN3O3/c1-26-19-9-16(30-2)6-7-17(19)20-21(26)18(10-28)25-11-23(20)12-27(13-23)22(29)14-4-3-5-15(24)8-14/h3-9,18,25,28H,10-13H2,1-2H3/t18-/m1/s1				lincs	LSM-37668;	;formula	C23H24FN3O3
chebi:67514				Minfiensine-N(4)-oxide		JAEYVIULIFERFK-DUWYZNKASA-N	C19H22N2O2	[H][C@]12C[C@@]34Nc5ccccc5[C@@]3(CC[N+]4([O-])C\\C1=C\\C)C=C2CO	[(1R,9S,11S,12E)-12-Ethylidene-14-oxido-8,14-diazapentacyclo[9.5.2.0[1,9].0[2,7].0[9,14]]octadeca-2,4,6,17-tetraen-18-yl]methanol	InChI=1S/C19H22N2O2/c1-2-13-11-21(23)8-7-18-9-14(12-22)15(13)10-19(18,21)20-17-6-4-3-5-16(17)18/h2-6,9,15,20,22H,7-8,10-12H2,1H3/b13-2-/t15-,18+,19-,21?/m0/s1	310.39020				pmid	21425787;	;formula	C19H22N2O2
chebi:31241				Assoanine		C17H17NO2	InChI=1S/C17H17NO2/c1-19-15-8-12-10-18-7-6-11-4-3-5-13(17(11)18)14(12)9-16(15)20-2/h3-5,8-9H,6-7,10H2,1-2H3	COc1cc2CN3CCc4cccc(c34)-c2cc1OC	267.323	JSGDAMUNBMFHFH-UHFFFAOYSA-N	Assoanine				kegg	C12235;	;formula	C17H17NO2
chebi:68327				robinetinidol		5-[(2R,3S)-3,7-dihydroxy-3,4-dihydro-2-chromen-2-yl]benzene-1,2,3-triol	C15H14O6	O[C@H]1Cc2ccc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1	InChI=1S/C15H14O6/c16-9-2-1-7-3-12(19)15(21-13(7)6-9)8-4-10(17)14(20)11(18)5-8/h1-2,4-6,12,15-20H,3H2/t12-,15+/m0/s1	GMPPKSLKMRADRM-SWLSCSKDSA-N	290.26810				wikipedia	Robinetinidol;	;reaxys	39544;	;pmid	21192716	21799697	22917955	21660093	22063672;	;formula	C15H14O6;	;lipid_maps_instance	LMPK12020017
chebi:91752				2-[[2-[[(3,5-dimethylphenyl)-oxomethyl]-methylamino]-1-oxo-3-(4-phenylphenyl)propyl]amino]-3-(1H-indol-3-yl)propanoic acid		InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)	CC1=CC(=CC(=C1)C(=O)N(C)C(CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O)C	573.682	UZDORQWMYRRLQV-UHFFFAOYSA-N	C36H35N3O4				lincs	LSM-1631;	;formula	C36H35N3O4
chebi:2150				5beta-Dihydrotestosterone		5beta-dihydrotestosterone	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17+,18+,19+/m1/s1	C19H30O2	290.441	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O	NVKAWKQGWWIWPM-MISPCMORSA-N	5beta-Dihydrotestosterone		chebi:85278		cas	571-22-2;	;pdbechem	BDT;	;kegg	C05293;	;formula	C19H30O2
chebi:113837				1-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		GCOOUUHDYUHFBZ-DGUDUIIESA-N	541.683	InChI=1S/C29H43N5O5/c1-18-14-34(19(2)17-35)28(36)24-13-23(30-29(37)31-27-20(3)32-39-21(27)4)11-12-25(24)38-26(18)16-33(5)15-22-9-7-6-8-10-22/h11-13,18-19,22,26,35H,6-10,14-17H2,1-5H3,(H2,30,31,37)/t18-,19-,26-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	C29H43N5O5		chebi:35618		lincs	LSM-25269;	;formula	C29H43N5O5
chebi:105019				N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide		VNDYWOISNOYNQV-UHFFFAOYSA-N	CC(=O)NC1=CC2=C(C=C1)N(C(=NC(=O)C3CCCCC3)S2)CC=C	InChI=1S/C19H23N3O2S/c1-3-11-22-16-10-9-15(20-13(2)23)12-17(16)25-19(22)21-18(24)14-7-5-4-6-8-14/h3,9-10,12,14H,1,4-8,11H2,2H3,(H,20,23)	C19H23N3O2S	357.472				lincs	LSM-16382;	;formula	C19H23N3O2S
chebi:104976				5-[(3-aminoanilino)-oxomethyl]-4-methyl-2-(1-oxobutylamino)-3-thiophenecarboxylic acid methyl ester		C18H21N3O4S	375.444	WFNIXDMUVPMPSZ-UHFFFAOYSA-N	InChI=1S/C18H21N3O4S/c1-4-6-13(22)21-17-14(18(24)25-3)10(2)15(26-17)16(23)20-12-8-5-7-11(19)9-12/h5,7-9H,4,6,19H2,1-3H3,(H,20,23)(H,21,22)	CCCC(=O)NC1=C(C(=C(S1)C(=O)NC2=CC=CC(=C2)N)C)C(=O)OC				lincs	LSM-16339;	;formula	C18H21N3O4S
chebi:29767				aminoxyl		nitroxide	aminoxyl	InChI=1S/H2NO/c1-2/h1H2	H2NO	aminooxidanyl	YLFIGGHWWPSIEG-UHFFFAOYSA-N	32.02202	nitroxyl radical	dihydridooxidonitrogen(.)	H2NO(.)	[H]N([H])[O]				gmelin	475;	;formula	H2NO;	;pmid	7076676
chebi:72057				phosphatidylserine 34:0(1-)		C40H77NO10P	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	phosphatidylserine(34:0)	PS(34:0)	PS 34:0	763.0138		chebi:57262		formula	C40H77NO10P
chebi:99199				(2R,3S,4S)-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-2-azetidinecarbonitrile		InChI=1S/C25H23FN2O3/c26-21-3-1-2-18(14-21)5-4-17-6-8-19(9-7-17)24-22(15-27)28(23(24)16-29)25(30)20-10-12-31-13-11-20/h1-3,6-9,14,20,22-24,29H,10-13,16H2/t22-,23+,24-/m0/s1	418.461	C25H23FN2O3	C1COCCC1C(=O)N2[C@@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C#CC4=CC(=CC=C4)F)CO	HZJTYSQKFIQHQZ-VXNXHJTFSA-N				lincs	LSM-10578;	;formula	C25H23FN2O3
chebi:115714				3-[2-(4-aminoanilino)-4-thiazolyl]-1-benzopyran-2-one		InChI=1S/C18H13N3O2S/c19-12-5-7-13(8-6-12)20-18-21-15(10-24-18)14-9-11-3-1-2-4-16(11)23-17(14)22/h1-10H,19H2,(H,20,21)	C18H13N3O2S	SUUGUKZPDTXTBW-UHFFFAOYSA-N	335.381	C1=CC=C2C(=C1)C=C(C(=O)O2)C3=CSC(=N3)NC4=CC=C(C=C4)N				lincs	LSM-27171;	;formula	C18H13N3O2S
chebi:124850				N-[[(2R,3S)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methyl-2-thiophenesulfonamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CS3)[C@H](C)CO	C22H31N3O5S2	481.632	InChI=1S/C22H31N3O5S2/c1-15-12-25(16(2)14-26)22(27)18-11-17(23(3)4)8-9-19(18)30-20(15)13-24(5)32(28,29)21-7-6-10-31-21/h6-11,15-16,20,26H,12-14H2,1-5H3/t15-,16+,20-/m0/s1	CETUQOSYEZIMNW-YRNRMSPPSA-N		chebi:23665		lincs	LSM-36292;	;formula	C22H31N3O5S2
chebi:16830		chebi:14595	chebi:44374	chebi:25402	chebi:6864		methylamine		MeNH2	monomethylamine	Methanamine	aminomethane	InChI=1S/CH5N/c1-2/h2H2,1H3	CN	methanamine	CH3-NH2	METHYLAMINE	BAVYZALUXZFZLV-UHFFFAOYSA-N	CH5N	MMA	31.05714	Methylamine		chebi:17062		wikipedia	Methylamine;	;um-bbd_compid	c0137;	;pdbechem	NME	NC;	;kegg	C00218;	;formula	CH5N;	;cas	74-89-5;	;metacyc	METHYLAMINE;	;reaxys	741851;	;beilstein	741851;	;hmdb	HMDB00164;	;gmelin	145;	;drugbank	DB01828;	;pmid	18312416	11580915	11991665
chebi:120672				N-[2-[bis(2-methylpropyl)amino]ethyl]-2-[[5-methyl-2-(4-methylphenyl)-4-oxazolyl]methylsulfinyl]acetamide		InChI=1S/C24H37N3O3S/c1-17(2)13-27(14-18(3)4)12-11-25-23(28)16-31(29)15-22-20(6)30-24(26-22)21-9-7-19(5)8-10-21/h7-10,17-18H,11-16H2,1-6H3,(H,25,28)	C24H37N3O3S	YAQVZKXUXBRCQA-UHFFFAOYSA-N	447.636	CC1=CC=C(C=C1)C2=NC(=C(O2)C)CS(=O)CC(=O)NCCN(CC(C)C)CC(C)C				lincs	LSM-32114;	;formula	C24H37N3O3S
chebi:58874				taurohyocholate		2-[(3alpha,6alpha,7alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate	InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/p-1/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1	taurohyocholate	taurohyocholate anion	XSOLDPYUICCHJX-QZEPYOAJSA-M	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS([O-])(=O)=O	C26H44NO7S	514.69500		chebi:50160		formula	C26H44NO7S
chebi:94089				6-[[(6-methyl-9-indolo[3,2-b]quinoxalinyl)amino]methylidene]-1-cyclohexa-2,4-dienone		CN1C2=C(C=C(C=C2)NC=C3C=CC=CC3=O)C4=NC5=CC=CC=C5N=C41	GXZRXADKRTWEQN-UHFFFAOYSA-N	352.389	InChI=1S/C22H16N4O/c1-26-19-11-10-15(23-13-14-6-2-5-9-20(14)27)12-16(19)21-22(26)25-18-8-4-3-7-17(18)24-21/h2-13,23H,1H3	C22H16N4O				lincs	LSM-4695;	;formula	C22H16N4O
chebi:116166				2,6-dichloro-1,7-dimethylpyrazolo[1,2-a]pyrazole-3,5-dione		InChI=1S/C8H6Cl2N2O2/c1-3-5(9)7(13)12-8(14)6(10)4(2)11(3)12/h1-2H3	CC1=C(C(=O)N2N1C(=C(C2=O)Cl)C)Cl	233.052	KFPXZZNCTKCXSW-UHFFFAOYSA-N	C8H6Cl2N2O2				lincs	LSM-27622;	;formula	C8H6Cl2N2O2
chebi:82906				N-acylhexadecasphinganine-1-phosphoethanolamine zwitterion		C19H40N2O6PR	hexadecadihydroceramide-1-phosphoethanolamine zwitterion	N-acylhexadecasphinganine-1-phosphoethanolamine	CCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC([*])=O	hexadecadihydroCer-PE zwitterion	N-acylhexadecadihydrosphingosine-1-phosphoethanolamine zwitterion	423.50450		chebi:73202		formula	C19H40N2O6PR
chebi:99456				2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		458.529	C23H26N2O6S	VIAXYKVUXVILCJ-XFQXTVEOSA-N	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)OC	InChI=1S/C23H26N2O6S/c1-25-18-7-6-15(11-22(27)29-2)31-20(18)13-30-19-8-5-14(10-17(19)23(25)28)24-21(26)12-16-4-3-9-32-16/h3-5,8-10,15,18,20H,6-7,11-13H2,1-2H3,(H,24,26)/t15-,18-,20-/m1/s1				lincs	LSM-10835;	;formula	C23H26N2O6S
chebi:127373				LSM-38931		439.593	ORVIWTYNJHNTDZ-MPFGFTFXSA-N	C1CCN2[C@H](CN(C1)CC3=CN=CC=C3)[C@H]([C@H]2CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	InChI=1S/C29H33N3O/c33-22-28-29(26-14-12-24(13-15-26)11-10-23-7-2-1-3-8-23)27-21-31(17-4-5-18-32(27)28)20-25-9-6-16-30-19-25/h1-3,6-16,19,27-29,33H,4-5,17-18,20-22H2/t27-,28-,29-/m1/s1	C29H33N3O				lincs	LSM-38931;	;formula	C29H33N3O
chebi:100050				2-[(2S,4aS,12aR)-8-[[anilino(oxo)methyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		C23H25N3O6	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4)CC(=O)O	HJRBVKTVNLVVPO-QRFRQXIXSA-N	InChI=1S/C23H25N3O6/c1-26-18-9-8-16(12-21(27)28)32-20(18)13-31-19-10-7-15(11-17(19)22(26)29)25-23(30)24-14-5-3-2-4-6-14/h2-7,10-11,16,18,20H,8-9,12-13H2,1H3,(H,27,28)(H2,24,25,30)/t16-,18-,20-/m0/s1	439.462				lincs	LSM-11429;	;formula	C23H25N3O6
chebi:92208				2-amino-4-(4-chlorophenyl)-1-(4-methylphenyl)-6-oxopyridine-3,5-dicarbonitrile		HDZAUIAXCGFVOT-UHFFFAOYSA-N	InChI=1S/C20H13ClN4O/c1-12-2-8-15(9-3-12)25-19(24)16(10-22)18(17(11-23)20(25)26)13-4-6-14(21)7-5-13/h2-9H,24H2,1H3	CC1=CC=C(C=C1)N2C(=C(C(=C(C2=O)C#N)C3=CC=C(C=C3)Cl)C#N)N	C20H13ClN4O	360.797				lincs	LSM-2249;	;formula	C20H13ClN4O
chebi:82990				beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylicosasphinganine		beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyleicosasphinganine	C33H62NO13R	beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyleicosadihydrosphingosine	beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylicosadihydrosphingosine	CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O		chebi:63415		pmid	7861940;	;formula	C33H62NO13R
chebi:95025				6-[(S)-amino-(4-chlorophenyl)-(3-methyl-4-imidazolyl)methyl]-4-(3-chlorophenyl)-1-methyl-2-quinolinone		C27H22Cl2N4O	489.397	InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m0/s1	PLHJCIYEEKOWNM-MHZLTWQESA-N	CN1C=NC=C1[C@](C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC(=CC=C5)Cl)C)N				lincs	LSM-6259;	;formula	C27H22Cl2N4O
chebi:93662				N-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-azetidinyl]methyl]-2,6-difluorobenzenesulfonamide		460.475	C18H18F2N2O6S2	InChI=1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)29(23,24)21-9-12-10-22(11-12)30(25,26)13-4-5-16-17(8-13)28-7-6-27-16/h1-5,8,12,21H,6-7,9-11H2	IGXWYLBNMQLMCN-UHFFFAOYSA-N	C1COC2=C(O1)C=CC(=C2)S(=O)(=O)N3CC(C3)CNS(=O)(=O)C4=C(C=CC=C4F)F		chebi:35358		lincs	LSM-4136;	;formula	C18H18F2N2O6S2
chebi:60062				cobalt-precorrin-5A(7-)		C45H45CoN4O16	InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24H,6-15,18-20H2,1-5H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-9/t21?,24-,41-,42+,43+,44+,45?;/m1./s1	956.78920	FMPRUTAGAUSVOA-IBAGIMPYSA-E	cobalt-precorrin-5A	CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(C[C@]6(C)N7C(=CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co--]579)C(CCC([O-])=O)=C6CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O		chebi:59140		formula	C45H45CoN4O16
chebi:100533				3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2S,3R)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide		FYUSSFRUYFLLAK-YDHSSHFGSA-N	CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@@H]([C@@H](C)CN([C@@H](C)CO)S(=O)(=O)C2=CC(=CC=C2)Cl)OC	533.104	C23H33ClN2O6S2	InChI=1S/C23H33ClN2O6S2/c1-17-9-11-21(12-10-17)33(28,29)25(4)15-23(32-5)18(2)14-26(19(3)16-27)34(30,31)22-8-6-7-20(24)13-22/h6-13,18-19,23,27H,14-16H2,1-5H3/t18-,19-,23-/m0/s1		chebi:35358		lincs	LSM-11907;	;formula	C23H33ClN2O6S2
chebi:73118				(11Z)-eicoseneoylcarnitine		(11Z)-icoseneoylcarnitine	PVOQPLSKYNZHOT-SEYXRHQNSA-N	C27H51NO4	InChI=1S/C27H51NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h12-13,25H,5-11,14-24H2,1-4H3/b13-12-	11-cis-eicoseneoylcarnitine	3-[(11Z)-icos-11-enoyloxy]-4-(trimethylammonio)butanoate	CCCCCCCC\\C=C/CCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	3-[(11Z)-icos-11-enoyloxy]-4-(trimethylazaniumyl)butanoate	453.69810	11-cis-icoseneoylcarnitine		chebi:33308	chebi:17387		pmid	23315938;	;formula	C27H51NO4
chebi:122074				N-(1,3-benzodioxol-5-yl)-4-(4-methyl-1-piperidinyl)-3-nitrobenzamide		CC1CCN(CC1)C2=C(C=C(C=C2)C(=O)NC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]	C20H21N3O5	BLEXXZVWXZWESJ-UHFFFAOYSA-N	383.399	InChI=1S/C20H21N3O5/c1-13-6-8-22(9-7-13)16-4-2-14(10-17(16)23(25)26)20(24)21-15-3-5-18-19(11-15)28-12-27-18/h2-5,10-11,13H,6-9,12H2,1H3,(H,21,24)				lincs	LSM-33517;	;formula	C20H21N3O5
chebi:63014				alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-O(CH2)2S(CH2)2CO2Me		C24H42O18S	alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-O-CETE	alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-O(CH2)2S(CH2)2CO2Me	COC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	2-(2-methoxycarbonylethylthio)ethyl alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-O-CETE	650.64400	methyl 3-[(2-{[alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl]oxy}ethyl)sulfanyl]propanoate	YCLNBODFVZWIDY-HZUJBJQYSA-N	InChI=1S/C24H42O18S/c1-36-12(28)2-4-43-5-3-37-22-18(34)15(31)20(10(7-26)39-22)42-24-19(35)16(32)21(11(8-27)40-24)41-23-17(33)14(30)13(29)9(6-25)38-23/h9-11,13-27,29-35H,2-8H2,1H3/t9-,10-,11-,13+,14+,15-,16-,17-,18-,19-,20-,21+,22-,23-,24+/m1/s1	Galalpha1-4Galbeta1-4Glcbeta-O-CETE	methyl 3-[(2-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}ethyl)sulfanyl]propanoate		chebi:37696	chebi:22327	chebi:25248		reaxys	5692077;	;formula	C24H42O18S;	;pmid	2456994
chebi:42182				4-\{[5-(cyclohexylmethoxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino\}benzenesulfonamide		4-{[5-(cyclohexylmethoxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide	402.47192	C18H22N6O3S		chebi:35358		pdbechem	DT1;	;formula	C18H22N6O3S
chebi:52793				ATTO 495-2(1+)		InChI=1S/C21H25N3O2/c1-22(2)17-9-7-15-12-16-8-10-18(23(3)4)14-20(16)24(19(15)13-17)11-5-6-21(25)26/h7-10,12-14H,5-6,11H2,1-4H3/p+1	10-(3-carboxypropyl)-3,6-bis(dimethylamino)acridinium	CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(O)=O)c2c1)N(C)C	MKQMNDVKTPYYKZ-UHFFFAOYSA-O	C21H26N3O2	352.45000		chebi:25384		formula	C21H26N3O2
chebi:69607				clethroidoside G		(3beta,16alpha)-16-hydroxy-12,28-dioxooleanan-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside	3-O-beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl-3beta,16alpha-dihydroxy-12-oxoolean-28-al	CC1(C)CC[C@]2(C=O)[C@H](O)C[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C[C@@H]1[C@@]2(C)CC[C@H](O[C@@H]4OC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]2CC[C@@]31C	929.09550	GOTSIHVHBCEBJP-CBBBAJFRSA-N	C47H76O18	InChI=1S/C47H76O18/c1-42(2)12-13-47(20-50)21(15-42)30-22(51)14-27-44(5)10-9-29(43(3,4)26(44)8-11-45(27,6)46(30,7)16-28(47)52)64-41-38(65-40-37(59)35(57)32(54)24(18-49)62-40)33(55)25(19-60-41)63-39-36(58)34(56)31(53)23(17-48)61-39/h20-21,23-41,48-49,52-59H,8-19H2,1-7H3/t21-,23+,24+,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,44-,45+,46+,47+/m0/s1		chebi:35681	chebi:36130	chebi:17478		pmid	21928797;	;formula	C47H76O18;	;reaxys	22007801
chebi:130792				1-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea		VBIHEYQLZSGFAG-NCXSOUSFSA-N	666.686	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	C31H34F4N4O6S	InChI=1S/C31H34F4N4O6S/c1-19-16-39(20(2)18-40)29(41)15-21-14-25(37-30(42)36-24-8-4-22(5-9-24)31(33,34)35)10-13-27(21)45-28(19)17-38(3)46(43,44)26-11-6-23(32)7-12-26/h4-14,19-20,28,40H,15-18H2,1-3H3,(H2,36,37,42)/t19-,20-,28-/m1/s1		chebi:35358		lincs	LSM-42341;	;formula	C31H34F4N4O6S
chebi:35677				betahistine		N-methyl-2-(2-pyridinyl)ethanamine	UUQMNUMQCIQDMZ-UHFFFAOYSA-N	2-(beta-methylaminoethyl)pyridine	betahistinum	136.19430	[2-(2-pyridyl)ethyl]methylamine	InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3	N-methyl-2-pyridineethanamine	N-methyl-2-pyridin-2-ylethanamine	CNCCc1ccccn1	C8H12N2	betahistine	2-[2-(methylamino)ethyl]pyridine	betahistina				wikipedia	Betahistine;	;beilstein	112294;	;lincs	LSM-4044;	;kegg	D07522;	;hmdb	HMDB15644;	;formula	C8H12N2;	;cas	5638-76-6;	;drugbank	DB06698;	;pmid	22365373	22745706	20530654	7589314;	;reaxys	112294
chebi:61179				beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-alpha-D-Galp		GalNAcbeta1-4(Fucalpha1-3)GlcNAcbeta1-3Galalpha1	beta-D-GalNAc-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-alpha-D-Gal	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactose	PRNZDVZVKGXYPQ-IBXNGYDMSA-N	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranose	C28H48N2O20	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-alpha-D-galactopyranose	InChI=1S/C28H48N2O20/c1-7-15(36)19(40)20(41)28(44-7)49-23-14(30-9(3)35)27(50-24-17(38)11(5-32)45-25(43)21(24)42)47-12(6-33)22(23)48-26-13(29-8(2)34)18(39)16(37)10(4-31)46-26/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20-,21+,22+,23+,24-,25-,26-,27-,28-/m0/s1	732.68210				pmid	14990315;	;formula	C28H48N2O20
chebi:26394				purine nucleoside		purine nucleoside	purine nucleosides		chebi:33838		formula	
chebi:70863				3-methyl-1,2-didehydro-2,3-dihydrobotryococcene		3-methyl-1,2-didehydro-2,3-dihydrobotryococcene	isoshowacene	InChI=1S/C31H52/c1-11-31(10,23-14-19-28(7)20-21-30(9)26(4)5)24-22-29(8)18-13-17-27(6)16-12-15-25(2)3/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-17+,28-19+/t29-,30?,31-/m1/s1	(6E,10S,11E,13R,16E)-10-ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene	UJRFKENHJISTAF-KHZPPISQSA-N	(6E,10S,11E,13R,16E)-2,3,6,10,13,17,21-heptamethyl-10-vinyldocosa-1,6,11,16,20-pentaene	C31H52	C[C@H](CC\\C=C(/C)CCC=C(C)C)\\C=C\\[C@@](C)(CC\\C=C(/C)CCC(C)C(C)=C)C=C	424.74460				pmid	22241476;	;formula	C31H52
chebi:126760				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		612.641	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	PRDAOTFPZPBVJB-GGJMMHKRSA-N	InChI=1S/C32H35F3N4O5/c1-20-17-39(21(2)19-40)30(42)26-16-25(36-29(41)15-22-7-5-4-6-8-22)13-14-27(26)44-28(20)18-38(3)31(43)37-24-11-9-23(10-12-24)32(33,34)35/h4-14,16,20-21,28,40H,15,17-19H2,1-3H3,(H,36,41)(H,37,43)/t20-,21+,28+/m1/s1	C32H35F3N4O5				lincs	LSM-38323;	;formula	C32H35F3N4O5
chebi:109423				4-[butan-2-yl-[(3,4-dichloroanilino)-oxomethyl]amino]-1-piperidinecarboxylic acid ethyl ester		InChI=1S/C19H27Cl2N3O3/c1-4-13(3)24(15-8-10-23(11-9-15)19(26)27-5-2)18(25)22-14-6-7-16(20)17(21)12-14/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,22,25)	416.343	CCC(C)N(C1CCN(CC1)C(=O)OCC)C(=O)NC2=CC(=C(C=C2)Cl)Cl	C19H27Cl2N3O3	UMRGNIRTRURPLM-UHFFFAOYSA-N				lincs	LSM-20821;	;formula	C19H27Cl2N3O3
chebi:2930				Aurothioglucose		XHVAWZZCDCWGBK-WYRLRVFGSA-M	C6H11AuO5S	OC[C@H]1O[C@H](S[Au])[C@H](O)[C@@H](O)[C@@H]1O	Aurothioglucose	InChI=1S/C6H12O5S.Au/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/q;+1/p-1/t2-,3-,4+,5-,6-;/m1./s1	392.181				cas	12192-57-3;	;kegg	C08193	D00991;	;formula	C6H11AuO5S
chebi:86840				lignin cw compound-3026		AWWTYDPAJBYYFP-UHFFFAOYSA-N	C21H28O6	376.18858861599995	InChI=1S/C21H28O6/c1-5-6-14-11-19(25-3)21(20(12-14)26-4)27-16(13-22)9-15-7-8-17(23)18(10-15)24-2/h7-8,10-12,16,22-23H,5-6,9,13H2,1-4H3	CCCC1=CC(=C(C(=C1)OC)OC(CC=2C=CC(=C(C2)OC)O)CO)OC				formula	C21H28O6
chebi:51210				pivmecillinam		[(2,2-dimethylpropanoyl)oxy]methyl (2S,5R,6R)-6-[(azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	pivmecillinamum	InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15+,17-/m1/s1	amdinocillin, pivaloyloxymethyl ester	pivmecillinam	439.56994	pivmecilinamo	amdinocillin pivoxil	[(2,2-dimethylpropanoyl)oxy]methyl 6beta-[(azepan-1-ylmethylidene)amino]-2,2-dimethylpenam-3alpha-carboxylate	C21H33N3O5S	[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1	NPGNOVNWUSPMDP-HLLBOEOZSA-N		chebi:51212	chebi:17334		beilstein	9014155;	;lincs	LSM-3494;	;formula	C21H33N3O5S;	;drugbank	DB01605;	;cas	32886-97-8;	;patent	US3957764	DE2055531
chebi:91861				LSM-1786		C29H22N2O	414.499	C1=CC=C(C=C1)CN2C=CC3=C(C2=N)C(C4=C(O3)C=CC5=CC=CC=C54)C6=CC=CC=C6	InChI=1S/C29H22N2O/c30-29-28-25(17-18-31(29)19-20-9-3-1-4-10-20)32-24-16-15-21-11-7-8-14-23(21)27(24)26(28)22-12-5-2-6-13-22/h1-18,26,30H,19H2	OVXBGBPOTMGUGI-UHFFFAOYSA-N				lincs	LSM-1786;	;formula	C29H22N2O
chebi:85410				1-oleoyl-sn-glycero-3-phosphoglycerol		C24H47O9P	(2R)-3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl (9Z)-octadec-9-enoate	510.59830	FQQQKGAFQIIGLQ-VYFUBJQISA-N	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC(O)CO	InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/b10-9-/t22?,23-/m1/s1	1-(9Z)-octadecenoyl-sn-glycero-3-phosphoglycerol		chebi:62747		reaxys	11001231;	;formula	C24H47O9P
chebi:39641				1,5-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide		C4H4N4O3S	1,5-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide	InChI=1S/C4H4N4O3S/c9-4-2-3(6-1-5-2)7-12(10,11)8-4/h1,7H,(H,5,6)(H,8,9)	188.16572	BSAXWMSAVVOOHO-UHFFFAOYSA-N	[H]N1C(=O)c2n([H])c([H])nc2N([H])S1(=O)=O	1,5-DIHYDROIMIDAZO[4,5-C][1,2,6]THIADIAZIN-4(3H)-ONE 2,2-DIOXIDE				pdbechem	203;	;formula	C4H4N4O3S
chebi:60330				2-methyl-2-(methylsulfanyl)propanaldoxime		2-methyl-2-(methylthio)propionaldoxime	2-(methylthio)isobutyraldehyde oxime	2-(methylthio)-2-methylpropionaldehyde oxime	ZFGMCJAXIZTVJA-UHFFFAOYSA-N	aldicarb oxime	ADO	133.21200	N-hydroxy-2-methyl-2-(methylsulfanyl)propan-1-imine	Temik oxime	C5H11NOS	2-methyl-2-(methylthio)propionaldehyde oxime	InChI=1S/C5H11NOS/c1-5(2,8-3)4-6-7/h4,7H,1-3H3	[H]C(=NO)C(C)(C)SC	2-methyl-2-(methylthio)propanal oxime		chebi:86315	chebi:82744		beilstein	2038299;	;cas	1646-75-9;	;reaxys	2038299;	;formula	C5H11NOS;	;patent	US3217037
chebi:116562				7-hydroxy-4-phenyl-8-(1-piperidinylmethyl)-1-benzopyran-2-one		PODWTADXQSKRMR-UHFFFAOYSA-N	C1CCN(CC1)CC2=C(C=CC3=C2OC(=O)C=C3C4=CC=CC=C4)O	335.397	InChI=1S/C21H21NO3/c23-19-10-9-16-17(15-7-3-1-4-8-15)13-20(24)25-21(16)18(19)14-22-11-5-2-6-12-22/h1,3-4,7-10,13,23H,2,5-6,11-12,14H2	C21H21NO3				lincs	LSM-28017;	;formula	C21H21NO3
chebi:93244				6-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-4-pyrimidinone		307.370	COC1=C(C=C(C=C1)CCN2C(=CC(=O)NC2=S)N)OC	InChI=1S/C14H17N3O3S/c1-19-10-4-3-9(7-11(10)20-2)5-6-17-12(15)8-13(18)16-14(17)21/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18,21)	C14H17N3O3S	BKQGOJCZGYSRSN-UHFFFAOYSA-N		chebi:51681		lincs	LSM-3585;	;formula	C14H17N3O3S
chebi:99284				(5R,6S,9R)-14-[[cyclobutyl(oxo)methyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		C26H40N4O5	CCCNC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCC3)OC[C@H]1C)C)OC)C	InChI=1S/C26H40N4O5/c1-6-12-27-26(33)30-14-17(2)23(34-5)15-29(4)25(32)21-11-10-20(13-22(21)35-16-18(30)3)28-24(31)19-8-7-9-19/h10-11,13,17-19,23H,6-9,12,14-16H2,1-5H3,(H,27,33)(H,28,31)/t17-,18+,23-/m0/s1	JIFPRSYXXRNMQX-IXFSTUDKSA-N	488.621		chebi:24995		lincs	LSM-10663;	;formula	C26H40N4O5
chebi:82348				Levofuraltadone		C13H16N4O6	YVQVOQKFMFRVGR-NGPAHMQLSA-N	324.28930	InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7+/t11-/m0/s1	5-(Morpholinomethyl)-3-[(5-nitrofurfurylidene)amino]-2- oxazolidinone	[O-][N+](=O)c1ccc(\\C=N\\N2C[C@H](CN3CCOCC3)OC2=O)o1				cas	3795-88-8;	;kegg	C19267	D04714;	;formula	C13H16N4O6
chebi:115688				2-[(4-methyl-1-piperazinyl)methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile		CN1CCN(CC1)C=NC2=C(C3=C(S2)CCCCC3)C#N	302.439	InChI=1S/C16H22N4S/c1-19-7-9-20(10-8-19)12-18-16-14(11-17)13-5-3-2-4-6-15(13)21-16/h12H,2-10H2,1H3	FCMGAQVDVZZVMS-UHFFFAOYSA-N	C16H22N4S				lincs	LSM-27145;	;formula	C16H22N4S
chebi:96141				3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(3-pyridinylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile		ZNOUXTLFAUQIIE-BVFVYWQFSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)CC4=CN=CC=C4)[C@@H](C)CO	485.578	InChI=1S/C28H31N5O3/c1-19-15-33(20(2)18-34)28(35)25-11-24(23-8-4-6-21(10-23)12-29)14-31-27(25)36-26(19)17-32(3)16-22-7-5-9-30-13-22/h4-11,13-14,19-20,26,34H,15-18H2,1-3H3/t19-,20+,26-/m1/s1	C28H31N5O3				lincs	LSM-7520;	;formula	C28H31N5O3
chebi:91050				p-nitrophenyl phenyl phosphonate		279.186	InChI=1S/C12H10NO5P/c14-13(15)10-6-8-12(9-7-10)18-19(16)17-11-4-2-1-3-5-11/h1-9,19H	C1=CC=C(C=C1)OP(=O)(OC=2C=CC(=CC2)[N+]([O-])=O)[H]	YGTLRZOYPNTDJW-UHFFFAOYSA-N	4-nitrophenyl phenyl phosphonate	C12H10NO5P				formula	C12H10NO5P
chebi:71693				9-ribosyl-trans-zeatin		trans-zeatin 9-beta-D-ribofuranoside	C15H21N5O5	(E)-N-(4-Hydroxy-3-methyl-2-butenyl)adenosine	GOSWTRUMMSCNCW-HNNGNKQASA-N	351.35770	N-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]adenosine	9-beta-D-ribofuranosyl-trans-zeatin	zeatin riboside	InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1	trans-Zeatin riboside	C\\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	9-beta-D-ribosyl-trans-zeatin		chebi:20838		kegg	C16431;	;hmdb	HMDB30388;	;formula	C15H21N5O5;	;cas	6025-53-2;	;metacyc	CPD-4208;	;pmid	21790030	21965753	21867755	20488581	12379786;	;knapsack	C00000096;	;reaxys	630954
chebi:33707				gamma-amino acid		gamma-amino acids	gamma-amino acid		chebi:83820		formula	
chebi:127407				1-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO	HGWAOVZJNBZMAA-DFIYOIEZSA-N	InChI=1S/C27H38N4O6S/c1-18(2)28-27(34)29-22-11-12-24-21(13-22)14-26(33)31(20(4)17-32)15-19(3)25(37-24)16-30(5)38(35,36)23-9-7-6-8-10-23/h6-13,18-20,25,32H,14-17H2,1-5H3,(H2,28,29,34)/t19-,20+,25-/m0/s1	546.681	C27H38N4O6S		chebi:35358		lincs	LSM-38965;	;formula	C27H38N4O6S
chebi:107051				[3-[(3-chlorophenyl)methyl]-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl]methanol		ZAGAYOJZYQAPMC-UHFFFAOYSA-N	InChI=1S/C22H26ClNO4/c1-26-19-9-17(10-20-21(19)28-15-27-20)12-24-7-3-6-22(13-24,14-25)11-16-4-2-5-18(23)8-16/h2,4-5,8-10,25H,3,6-7,11-15H2,1H3	COC1=CC(=CC2=C1OCO2)CN3CCCC(C3)(CC4=CC(=CC=C4)Cl)CO	C22H26ClNO4	403.900				lincs	LSM-18405;	;formula	C22H26ClNO4
chebi:28064		chebi:23430	chebi:3975		cyanidin 3-O-rutinoside		Cyanidin 3-O-rhamnosylglucoside	2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1	Cyanidin 3-O-rutinoside	C27H31O15	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	USNPULRDBDVJAO-FXCAAIILSA-O	595.52604	Cyanidin 3-rhamnoglucoside				wikipedia	Antirrhinin;	;kegg	C08620;	;knapsack	C00002376;	;formula	C27H31O15;	;reaxys	1838004
chebi:16150		chebi:22717	chebi:13879		benzoate		InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1	Phenylformate	C7H5O2	benzoate anion	WPYMKLBDIGXBTP-UHFFFAOYSA-M	Benzenemethanoate	Benzenecarboxylate	benzoate	[O-]C(=O)c1ccccc1	121.11340	Benzeneformate	benzoic acid, ion(1-)	Phenylcarboxylate		chebi:22718		beilstein	1862486;	;kegg	C00180;	;hmdb	HMDB01870;	;gmelin	2945;	;formula	C7H5O2;	;um-bbd_compid	c0121;	;cas	766-76-7;	;metacyc	BENZOATE;	;reaxys	1862486
chebi:106765				N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		InChI=1S/C27H42F3N3O5/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)38-20(3)8-6-7-13-37-24(18)16-32(4)5/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19+,20-,24-/m0/s1	JFWSYQFTTWMPPF-VKDGWMQASA-N	C27H42F3N3O5	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C	545.636		chebi:24995		lincs	LSM-18120;	;formula	C27H42F3N3O5
chebi:133450				(2E)-enoyl-L-carnitine		214.239	C([C@@H](CC([O-])=O)OC(=O)/C=C/*)[N+](C)(C)C	a (2E)-enoyl-L-carnitine	C10H16NO4R		chebi:75659		formula	C10H16NO4R
chebi:26391				purine nucleoside diphosphate		purine nucleoside diphosphates		chebi:16862		
chebi:87300				2-O-(alpha-D-glucosyl)-sn-glycerol 3-phosphate		C9H19O11P	(2R)-2-(alpha-D-glucopyranosyloxy)-3-hydroxypropyl dihydrogen phosphate	InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/t4-,5-,6-,7+,8-,9+/m1/s1	334.21430	PLJAVYDLNJODGD-NZJLWHDDSA-N	OC[C@H](COP(O)(O)=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O				metacyc	CPD-18011;	;formula	C9H19O11P
chebi:65346				aclidinium		(3R)-3-[2-hydroxy(di-2-thienyl)acetoxy]-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane	OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1	ASMXXROZKSBQIH-VITNCHFBSA-N	C26H30NO4S2	484.65100	InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1		chebi:33308	chebi:35618	chebi:35267		pmid	21628603	20525722;	;formula	C26H30NO4S2
chebi:69531				rubianthraquinone		C16H12O5	InChI=1S/C16H12O5/c1-7-12(18)6-11-13(16(7)21-2)15(20)9-4-3-8(17)5-10(9)14(11)19/h3-6,17-18H,1-2H3	284.26350	COc1c(C)c(O)cc2C(=O)c3cc(O)ccc3C(=O)c12	FDRWSVGPMGRFGX-UHFFFAOYSA-N	3,6-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione		chebi:35618	chebi:37484		reaxys	9422642;	;formula	C16H12O5;	;pmid	21973054	12808242
chebi:128717				(6R,7S,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br	CPZPDKPINUWRBY-GVXVVHGQSA-N	InChI=1S/C13H15BrN2O2/c14-9-3-1-8(2-4-9)13-10-5-15-6-12(18)16(10)11(13)7-17/h1-4,10-11,13,15,17H,5-7H2/t10-,11-,13-/m0/s1	311.174	C13H15BrN2O2				lincs	LSM-40271;	;formula	C13H15BrN2O2
chebi:121569				N-[[2-(difluoromethoxy)phenyl]methylideneamino]-1,3-benzoxazol-2-amine		OSDGXTXDLILUHV-UHFFFAOYSA-N	C1=CC=C(C(=C1)C=NNC2=NC3=CC=CC=C3O2)OC(F)F	C15H11F2N3O2	303.264	InChI=1S/C15H11F2N3O2/c16-14(17)21-12-7-3-1-5-10(12)9-18-20-15-19-11-6-2-4-8-13(11)22-15/h1-9,14H,(H,19,20)				lincs	LSM-33012;	;formula	C15H11F2N3O2
chebi:101887				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-[3-[dimethylamino(oxo)methyl]phenyl]phenyl]-3-(2-hydroxyethyl)-N-(phenylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)C(=O)N(C)C)C(=O)NCC5=CC=CC=C5	InChI=1S/C36H40N4O4S/c1-36(2,3)45(44)40-23-29-21-30(34(42)37-22-24-11-7-6-8-12-24)38-33(32(29)31(40)17-18-41)27-15-9-13-25(19-27)26-14-10-16-28(20-26)35(43)39(4)5/h6-16,19-21,31,41H,17-18,22-23H2,1-5H3,(H,37,42)/t31-,45-/m0/s1	C36H40N4O4S	624.795	LFBXRJWXGRWLKM-LPCUMCRCSA-N				lincs	LSM-13248;	;formula	C36H40N4O4S
chebi:97039				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C24H37N5O3/c1-18-7-9-21(10-8-18)13-27(4)15-23-19(2)12-29(20(3)16-30)24(31)6-5-11-28-14-22(17-32-23)25-26-28/h7-10,14,19-20,23,30H,5-6,11-13,15-17H2,1-4H3/t19-,20-,23-/m0/s1	C24H37N5O3	443.583	XSAFYGBYABXFOO-JTAQYXEDSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8418;	;formula	C24H37N5O3
chebi:102008				N-[(1S,3R,4aS,9aR)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C24H32N2O5	428.522	InChI=1S/C24H32N2O5/c27-13-21-23-19(11-17(30-21)12-22(28)25-15-6-1-2-7-15)18-10-16(8-9-20(18)31-23)26-24(29)14-4-3-5-14/h8-10,14-15,17,19,21,23,27H,1-7,11-13H2,(H,25,28)(H,26,29)/t17-,19+,21+,23-/m1/s1	C1CCC(C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5	MOMUNQNAFOIKEQ-QXPQREGVSA-N				lincs	LSM-13369;	;formula	C24H32N2O5
chebi:58528				3-hydroxypropanoyl-CoA(4-)		BERBFZCUSMQABM-IEXPHMLFSA-J	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCO	835.56500	InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-4/t13-,17-,18-,19+,23-/m1/s1	C24H36N7O18P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	3-hydroxypropanoyl-CoA		chebi:58342		formula	C24H36N7O18P3S
chebi:39733				(Z)-SB-590885		(1Z)-N-{5-[2-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(pyridin-4-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-1-ylidene}hydroxylamine	(1Z)-5-(2-{4-[2-(dimethylamino)ethoxy]phenyl}-5-pyridin-4-yl-1H-imidazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime	C/1CC2=C(\\C1=N/O)C=CC(=C2)C=3N=C(NC3C=4C=CN=CC4)C5=CC=C(C=C5)OCCN(C)C	453.537	MLSAQOINCGAULQ-QLTSDVKISA-N	InChI=1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30)/b31-24-	C27H27N5O2		chebi:131880		pdbechem	215;	;reaxys	25380113;	;formula	C27H27N5O2
chebi:107405				3,4-dimethoxy-N-[[[oxo(2-pyrazinyl)methyl]hydrazo]-sulfanylidenemethyl]benzamide		COC1=C(C=C(C=C1)C(=O)NC(=S)NNC(=O)C2=NC=CN=C2)OC	361.377	C15H15N5O4S	InChI=1S/C15H15N5O4S/c1-23-11-4-3-9(7-12(11)24-2)13(21)18-15(25)20-19-14(22)10-8-16-5-6-17-10/h3-8H,1-2H3,(H,19,22)(H2,18,20,21,25)	UDICXUBEONZJND-UHFFFAOYSA-N		chebi:51681		lincs	LSM-18759;	;formula	C15H15N5O4S
chebi:85811				(6S)-5,6,7,8-tetrahydropteroic acid		316.31520	InChI=1S/C14H16N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,9,16,18H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/t9-/m0/s1	OXIZGFYJYJOABB-VIFPVBQESA-N	Nc1nc2NC[C@H](CNc3ccc(cc3)C(O)=O)Nc2c(=O)[nH]1	4-({[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoic acid	C14H16N6O3		chebi:38795		metacyc	CPD-9020;	;formula	C14H16N6O3
chebi:67717				Kibalaurifoline		[H][C@]12CC[C@@]3([H])[C@]4([H])C=CC5=C[C@@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C)N(C)C(C)=O	CLPGEJYIOBNCEC-YIIRXIKKSA-N	InChI=1S/C24H33NO3/c1-14-19-7-8-21-18-6-5-16-13-17(25(4)15(2)26)9-11-23(16,3)20(18)10-12-24(19,21)22(27)28-14/h5-6,13-14,17-21H,7-12H2,1-4H3/t14-,17+,18+,19+,20-,21-,23-,24-/m0/s1	3alpha-N-acetyl-N-methylaminopregn-4,6-diene-18,20-lactone	383.52370	C24H33NO3				pmid	21443172;	;formula	C24H33NO3
chebi:95236				LSM-6547		InChI=1S/C10H20ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7,13H2,1H3,(H,12,15)	C10H20ClN3O2	JUUWEJHZVBABHQ-UHFFFAOYSA-N	CC1CCC(CC1)NC(=O)N(CCCl)[NH2+][O-]	249.738		chebi:35363		lincs	LSM-6547;	;formula	C10H20ClN3O2
chebi:113821				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		InChI=1S/C27H38N4O6S/c1-17(2)28-27(34)29-21-9-12-24-23(13-21)26(33)31(20(5)16-32)14-19(4)25(37-24)15-30(6)38(35,36)22-10-7-18(3)8-11-22/h7-13,17,19-20,25,32H,14-16H2,1-6H3,(H2,28,29,34)/t19-,20-,25+/m0/s1	PKTRFCGFRBZOLH-ZYLNGJIFSA-N	546.681	C27H38N4O6S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO		chebi:35358		lincs	LSM-25253;	;formula	C27H38N4O6S
chebi:61527				D-fructofuranose 6-phosphate(2-)		C6H11O9P	BGWGXPAPYGQALX-VRPWFDPXSA-L	258.11990	InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1	D-fructofuranose 6-phosphate	6-O-phosphonato-D-fructofuranose	OCC1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O				reaxys	4909407;	;formula	C6H11O9P
chebi:59423				1-hexadecanoyl-2-\{6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyl\}-sn-glycero-3-phosphocholine		2-(6-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)hexanoyl-1-hexadecanoyl-sn-glycero-3-phosphocholine	NBD-C6-HPC	InChI=1S/C36H62N5O11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-33(42)48-28-30(29-50-53(46,47)49-27-26-41(2,3)4)51-34(43)22-19-17-20-25-37-31-23-24-32(40(44)45)36-35(31)38-52-39-36/h23-24,30H,5-22,25-29H2,1-4H3,(H-,37,39,46,47)/p+1/t30-/m1/s1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12	1-Palmitoyl-2-(6-(N-(7-nitrobenz)-2-oxa-1,3-diazol-4-yl)aminocaproyl)phosphatidylcholine	RIWWBDCNFJKLCV-SSEXGKCCSA-O	2-{[(2R)-2-{6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoyloxy}-3-(1-hexadecanoyloxy)propoxy](hydroxy)phosphoryloxy}-N,N,N-trimethylethanaminium	C36H63N5O11P	772.88610	C6-Nbd-PC		chebi:16110		beilstein	9540029;	;cas	81005-34-7;	;pmid	14551186;	;formula	C36H63N5O11P
chebi:53313				poly[(6,6'-bibenzoxazole)-2,2'-diyl-1,4-phenylene] macromolecule		poly(6,6'-bi-1,3-benzoxazole-2,2'-diyl-1,4-phenylene)	poly[(6,6'-bibenzoxazole)-2,2'-diyl-1,4-phenylene]	(C22H16N2O2)n				formula	(C22H16N2O2)n
chebi:99904				N-[(2S,4aR,12aS)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-thiophenecarboxamide		InChI=1S/C29H31N3O6S/c1-32-23-10-9-21(15-27(33)30-16-18-5-3-6-20(13-18)36-2)38-25(23)17-37-24-11-8-19(14-22(24)29(32)35)31-28(34)26-7-4-12-39-26/h3-8,11-14,21,23,25H,9-10,15-17H2,1-2H3,(H,30,33)(H,31,34)/t21-,23+,25+/m0/s1	549.640	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CS4)CC(=O)NCC5=CC(=CC=C5)OC	DZYZVJKKUJSUJU-QQKQFIJSSA-N	C29H31N3O6S				lincs	LSM-11283;	;formula	C29H31N3O6S
chebi:108011				N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide		InChI=1S/C12H14N4O4S2/c1-8(2)7-11-13-14-12(21-11)15-22(19,20)10-5-3-9(4-6-10)16(17)18/h3-6,8H,7H2,1-2H3,(H,14,15)	C12H14N4O4S2	INOFJOJNRTYYRB-UHFFFAOYSA-N	342.397	CC(C)CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]		chebi:35358		lincs	LSM-19388;	;formula	C12H14N4O4S2
chebi:119935				3-[[2-(4-bromophenyl)-1-oxoethyl]amino]-3-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]propanamide		IIRGMCJEZDOTOB-UHFFFAOYSA-N	C1=CC(=CC=C1CC(=O)NC(CC(=O)N)C2=CC(=C(C=C2)NCC3=CC=C(C=C3)F)[N+](=O)[O-])Br	C24H22BrFN4O4	InChI=1S/C24H22BrFN4O4/c25-18-6-1-15(2-7-18)11-24(32)29-21(13-23(27)31)17-5-10-20(22(12-17)30(33)34)28-14-16-3-8-19(26)9-4-16/h1-10,12,21,28H,11,13-14H2,(H2,27,31)(H,29,32)	529.359				lincs	LSM-31378;	;formula	C24H22BrFN4O4
chebi:77497				(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid		34:6n3	34:6(omega3)	496.80720	16Z,19Z,22Z,25Z,28Z,31Z-tetratriacontahexaenoic acid	InChI=1S/C34H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-33H2,1H3,(H,35,36)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-	all-cis-tetratriaconta-16,19,22,25,28,31-hexaenoic acid	TZKUXMFOWSEBLN-KUBAVDMBSA-N	C34H56O2	34:6(16Z,19Z,22Z,25Z,28Z,31Z)	(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoic acid	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCC(O)=O		chebi:27283	chebi:25681	chebi:78933		formula	C34H56O2;	;lipid_maps_instance	LMFA01030842
chebi:48493				methyl 4-amino-N-(tert-butoxycarbonyl)phenylalaninate		methyl 4-amino-N-(tert-butoxycarbonyl)phenylalaninate	methyl 3-(4-aminophenyl)-2-[(tert-butoxycarbonyl)amino]propanoate	InChI=1S/C15H22N2O4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-5-7-11(16)8-6-10/h5-8,12H,9,16H2,1-4H3,(H,17,19)	COC(=O)C(Cc1ccc(N)cc1)NC(=O)OC(C)(C)C	C15H22N2O4	294.34626	UUSXEIQYCSXKPN-UHFFFAOYSA-N		chebi:23003	chebi:46874		patent	EP1870402;	;formula	C15H22N2O4
chebi:117838				N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C24H41N3O6S	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C	InChI=1S/C24H41N3O6S/c1-17-14-27(18(2)16-28)24(29)21-13-20(25-34(6,30)31)10-11-22(21)33-19(3)9-7-8-12-32-23(17)15-26(4)5/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18+,19-,23-/m0/s1	HNAHSZOZZNPVNF-YWNPBTLJSA-N	499.666		chebi:24995		lincs	LSM-29287;	;formula	C24H41N3O6S
chebi:94580				[(S)-hydroxy(naphthalen-2-yl)methyl]phosphonic acid		C1=CC=C2C=C(C=CC2=C1)[C@@H](O)P(=O)(O)O	C11H11O4P	AMJJLDJPDLKNJA-NSHDSACASA-N	238.177	InChI=1S/C11H11O4P/c12-11(16(13,14)15)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11-12H,(H2,13,14,15)/t11-/m0/s1				lincs	LSM-5466;	;formula	C11H11O4P
chebi:100817				LSM-12191		InChI=1S/C34H39N3O4/c1-23-19-37(24(2)21-38)34(40)33-32(28-16-10-11-17-29(28)36(33)4)27-15-9-8-14-26(27)22-41-30(23)20-35(3)31(39)18-25-12-6-5-7-13-25/h5-17,23-24,30,38H,18-22H2,1-4H3/t23-,24-,30-/m1/s1	BENJSVFNXVDSQO-BOYVUMAVSA-N	C34H39N3O4	553.692	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)CC4=CC=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:46867		lincs	LSM-12191;	;formula	C34H39N3O4
chebi:104515				1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		DCHCVUMEJAAHBI-DFIYOIEZSA-N	InChI=1S/C27H39N5O4/c1-6-11-29-27(34)30-22-7-8-24-23(14-22)26(33)31(4)17-25(35-5)19(2)15-32(20(3)18-36-24)16-21-9-12-28-13-10-21/h7-10,12-14,19-20,25H,6,11,15-18H2,1-5H3,(H2,29,30,34)/t19-,20+,25-/m0/s1	C27H39N5O4	497.631	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C		chebi:24995		lincs	LSM-15879;	;formula	C27H39N5O4
chebi:51802				4H-imidazole		LGRQUXHYJBFGTM-UHFFFAOYSA-N	68.07734	4H-imidazole	C1C=NC=N1	InChI=1S/C3H4N2/c1-2-5-3-4-1/h1,3H,2H2	C3H4N2		chebi:14434		beilstein	5726421;	;gmelin	1996621;	;formula	C3H4N2
chebi:100579				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(2-thiazolylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-[4-(phenylmethyl)-1-piperidinyl]ethanone		XKLJDQDBSRSGED-ZKGSSEMHSA-N	C27H37N3O4S	InChI=1S/C27H37N3O4S/c31-22-16-30(17-26-28-10-13-35-26)24-7-6-23(34-25(24)19-33-18-22)15-27(32)29-11-8-21(9-12-29)14-20-4-2-1-3-5-20/h1-5,10,13,21-25,31H,6-9,11-12,14-19H2/t22-,23-,24+,25-/m1/s1	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=NC=CS3)O)O[C@H]1CC(=O)N4CCC(CC4)CC5=CC=CC=C5	499.667				lincs	LSM-11953;	;formula	C27H37N3O4S
chebi:66881				trans,octacis-decaprenylphospho-beta-D-ribofuranose(1-)		C55H90O8P	1-O-({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}phosphinato)-beta-D-ribofuranose	YRIPSPRNAZBQAG-VSQGLHABSA-M	910.27210	InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54-,55+/m1/s1	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	trans,polycis-decaprenylphospho-beta-D-ribofuranose(1-)	trans,octacis-decaprenylphospho-beta-D-ribofuranose				pmid	22188377;	;formula	C55H90O8P
chebi:75525				D-galactopyranuronate		C6H9O7	OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O	193.13150	D-galactopyranuronate	AEMOLEFTQBMNLQ-YMDCURPLSA-M	D-galactupyranuronate	InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6?/m0/s1		chebi:35757	chebi:33721		metacyc	D-Galactopyranuronate;	;formula	C6H9O7;	;reaxys	6589656
chebi:116979				N'-[(4-chlorophenyl)-oxomethyl]-2-pyrazinecarbohydrazide		XMRUGQJFSZJSKG-UHFFFAOYSA-N	276.679	C12H9ClN4O2	InChI=1S/C12H9ClN4O2/c13-9-3-1-8(2-4-9)11(18)16-17-12(19)10-7-14-5-6-15-10/h1-7H,(H,16,18)(H,17,19)	C1=CC(=CC=C1C(=O)NNC(=O)C2=NC=CN=C2)Cl				lincs	LSM-28427;	;formula	C12H9ClN4O2
chebi:78148				fatty alcohol 20:1		fatty alcohol 20:1	C20H40O	O[*]	296.53100		chebi:17135		formula	C20H40O
chebi:32712				L-tryptophanyl radical		203.21732	L-tryptophan(.)	L-tryptophan radical	InChI=1S/C11H11N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,14,15)/t9-/m0/s1	UMQXPTSGLUXAQK-VIFPVBQESA-N	C11H11N2O2	N[C@@H](Cc1c[n]c2ccccc12)C(O)=O	3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-1-yl		chebi:32730		beilstein	6334208;	;formula	C11H11N2O2
chebi:19982		chebi:62082		3-chloroacrylic acid		InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)	106.50800	[H]C(=CCl)C(O)=O	3-chloroprop-2-enoic acid	C3H3ClO2	3-chloroacrylic acids	MHMUCYJKZUZMNJ-UHFFFAOYSA-N	3-chloro-2-propenoic acids		chebi:36685	chebi:25384		cas	2345-61-1;	;kegg	C06614;	;reaxys	14713319;	;formula	C3H3ClO2	106.50800
chebi:111236				N-(4-chlorophenoxy)sulfonylcarbamic acid [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl ester		InChI=1S/C17H23ClN2O5S/c18-14-6-8-15(9-7-14)25-26(22,23)19-17(21)24-12-13-4-3-11-20-10-2-1-5-16(13)20/h6-9,13,16H,1-5,10-12H2,(H,19,21)/t13-,16+/m0/s1	C1CCN2CCC[C@H]([C@H]2C1)COC(=O)NS(=O)(=O)OC3=CC=C(C=C3)Cl	C17H23ClN2O5S	402.895	MZLRSFBNYSKEPU-XJKSGUPXSA-N				lincs	LSM-22692;	;formula	C17H23ClN2O5S
chebi:3954				Cucurbitine		DWAKXSZUASEUHH-RXMQYKEDSA-N	Cucurbitine	InChI=1S/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)/t5-/m1/s1	N[C@@]1(CCNC1)C(O)=O	130.145	C5H10N2O2		chebi:83925		cas	6807-92-7;	;kegg	C10140;	;knapsack	C00002033;	;formula	C5H10N2O2
chebi:64278				Reactive Blue 5 quinol form(3-)		Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c2)S([O-])(=O)=O)c2C(O)c3ccccc3C(O)c12)S([O-])(=O)=O	TWSFSSBSSCLGKM-UHFFFAOYSA-K	reduced Reactive Blue 5(3-)	InChI=1S/C29H24ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,25-26,32,38-39H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/p-3	775.16500	Reactive Blue 5	1-amino-4-{[3-({4-chloro-6-[(3-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfonatophenyl]amino}-9,10-dihydroxy-9,10-dihydroanthracene-2-sulfonate	C29H21ClN7O11S3		chebi:33554		metacyc	CPD-12792;	;formula	C29H21ClN7O11S3
chebi:77244				(10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA(4-)		InChI=1S/C49H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h8-9,11-12,14-15,17-18,20-21,36-38,42-44,48,59-60H,4-7,10,13,16,19,22-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t38-,42-,43-,44+,48-/m1/s1	1160.15300	WUPINJJPVXNFQE-FAQSSOEWSA-J	(10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA	C28:5(omega-6)-CoA(4-)	(10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-coenzyme A(4-)	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C49H76N7O17P3S		chebi:77330		formula	C49H76N7O17P3S
chebi:120307				2-[(2R,5R,6R)-5-[[anilino(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetic acid		BUQXSKBONOCLOA-UPJWGTAASA-N	InChI=1S/C15H20N2O5/c18-9-13-12(7-6-11(22-13)8-14(19)20)17-15(21)16-10-4-2-1-3-5-10/h1-5,11-13,18H,6-9H2,(H,19,20)(H2,16,17,21)/t11-,12-,13+/m1/s1	308.330	C1C[C@H]([C@@H](O[C@H]1CC(=O)O)CO)NC(=O)NC2=CC=CC=C2	C15H20N2O5				lincs	LSM-31750;	;formula	C15H20N2O5
chebi:119956				2-[(2-chlorophenyl)hydrazinylidene]-2-[[5-[hydroxy(phenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]thio]acetic acid methyl ester		InChI=1S/C24H20ClN5O3S/c1-33-23(32)22(28-26-19-15-9-8-14-18(19)25)34-24-29-27-21(20(31)16-10-4-2-5-11-16)30(24)17-12-6-3-7-13-17/h2-15,20,26,31H,1H3	COC(=O)C(=NNC1=CC=CC=C1Cl)SC2=NN=C(N2C3=CC=CC=C3)C(C4=CC=CC=C4)O	CPVQHCRYMVLZRE-UHFFFAOYSA-N	C24H20ClN5O3S	493.967				lincs	LSM-31399;	;formula	C24H20ClN5O3S
chebi:110341				N-[(1R,3R,4aR,9aS)-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		468.518	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=C5F	RQLOITHXBXVBKT-SNMOHMLRSA-N	InChI=1S/C26H29FN2O5/c27-21-4-2-1-3-16(21)13-28-24(31)12-18-11-20-19-10-17(29-25(32)9-15-5-6-15)7-8-22(19)34-26(20)23(14-30)33-18/h1-4,7-8,10,15,18,20,23,26,30H,5-6,9,11-14H2,(H,28,31)(H,29,32)/t18-,20-,23-,26+/m1/s1	C26H29FN2O5				lincs	LSM-21790;	;formula	C26H29FN2O5
chebi:116042				N-[(4R,7R,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H33N3O5/c1-17-14-29(25(31)20-9-7-6-8-10-20)18(2)16-34-23-12-11-21(27-19(3)30)13-22(23)26(32)28(4)15-24(17)33-5/h6-13,17-18,24H,14-16H2,1-5H3,(H,27,30)/t17-,18-,24+/m1/s1	467.558	C26H33N3O5	GLPQOGXKNQYMAV-GGUMNFRJSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-27498;	;formula	C26H33N3O5
chebi:17359		chebi:15139	chebi:45548		sulfite		trioxidosulfate(2-)	InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2	[SO3](2-)	trioxosulfate(2-)	SO3	SO3(2-)	SULFITE ION	sulfite	[O-]S([O-])=O	trioxosulfate(IV)	O3S	sulphite	80.06420	LSNNMFCWUKXFEE-UHFFFAOYSA-L				cas	14265-45-3;	;pdbechem	SO3;	;gmelin	1449;	;formula	O3S
chebi:125046				4-[4-[(1S,5R)-3-(2-fluorophenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]-N,N-dimethylbenzamide		CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)S(=O)(=O)C5=CC=CC=C5F	CDWHBYURKNRNSH-HCGNOCCLSA-N	C26H26FN3O3S	479.568	InChI=1S/C26H26FN3O3S/c1-29(2)26(31)20-13-9-18(10-14-20)17-7-11-19(12-8-17)25-22-15-30(16-23(25)28-22)34(32,33)24-6-4-3-5-21(24)27/h3-14,22-23,25,28H,15-16H2,1-2H3/t22-,23+,25?				lincs	LSM-36508;	;formula	C26H26FN3O3S
chebi:86681				lignin cw compound-125		InChI=1S/C14H14O3/c15-12-8-6-11(7-9-12)14(16)10-17-13-4-2-1-3-5-13/h1-9,14-16H,10H2	230.09429430799997	C1=CC=C(C=C1)OCC(C2=CC=C(C=C2)O)O	QSJVBXJSDCWRNB-UHFFFAOYSA-N	C14H14O3		chebi:35618		formula	C14H14O3
chebi:113007				4-(4-bromophenyl)sulfonyl-2-(2-furanyl)-5-(methylthio)oxazole		400.270	CSC1=C(N=C(O1)C2=CC=CO2)S(=O)(=O)C3=CC=C(C=C3)Br	InChI=1S/C14H10BrNO4S2/c1-21-14-13(16-12(20-14)11-3-2-8-19-11)22(17,18)10-6-4-9(15)5-7-10/h2-8H,1H3	C14H10BrNO4S2	QHKYLHMRWORFQS-UHFFFAOYSA-N		chebi:35358		lincs	LSM-24417;	;formula	C14H10BrNO4S2
chebi:101377				2-fluoro-N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]benzamide		SBFIZHFYYISGJV-MAODMQOUSA-N	450.526	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)C3=CC=CC=C3F	InChI=1S/C22H27FN2O5S/c1-15-6-9-17(10-7-15)31(28,29)25-20-11-8-16(30-21(20)14-26)12-13-24-22(27)18-4-2-3-5-19(18)23/h2-7,9-10,16,20-21,25-26H,8,11-14H2,1H3,(H,24,27)/t16-,20-,21-/m1/s1	C22H27FN2O5S				lincs	LSM-12741;	;formula	C22H27FN2O5S
chebi:108584				2-hydroxy-4-methoxy-6-methylbenzoic acid ethyl ester		CCOC(=O)C1=C(C=C(C=C1C)OC)O	C11H14O4	210.227	InChI=1S/C11H14O4/c1-4-15-11(13)10-7(2)5-8(14-3)6-9(10)12/h5-6,12H,4H2,1-3H3	PJOOIAZRUIIQMU-UHFFFAOYSA-N		chebi:25238		lincs	LSM-19959;	;formula	C11H14O4
chebi:64017				(5Z,8Z,11Z,13E)-15-HETE		15-hydroxy-5Z,8Z,11Z,13E-icosatetraenoic acid	JSFATNQSLKRBCI-USWFWKISSA-N	(5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoic acid	C20H32O3	15-HETE	CCCCCC(O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O	15-hydroxy-5Z,8Z,11Z,13E-eicosatetraenoic acid	320.46630	InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+		chebi:36275		reaxys	2470466;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03060087
chebi:123842				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		C17H27N3O5S	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CNC)[C@H](C)CO	385.480	InChI=1S/C17H27N3O5S/c1-11-9-20(12(2)10-21)17(22)14-7-13(19-26(4,23)24)5-6-15(14)25-16(11)8-18-3/h5-7,11-12,16,18-19,21H,8-10H2,1-4H3/t11-,12+,16+/m0/s1	HMGKWXPABBQPJW-HWWQOWPSSA-N		chebi:35358		lincs	LSM-35284;	;formula	C17H27N3O5S
chebi:88787				DG(14:1(9Z)/20:0/0:0)		(2S)-1-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl icosanoate	Diacylglycerol	Diglyceride	DG(14:1n5/20:0)	1-Myristoleoyl-2-arachidonyl-sn-glycerol	Diacylglycerol(34:1)	Diacylglycerol(14:1w5/20:0)	DAG(14:1n5/20:0)	InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h10,12,35,38H,3-9,11,13-34H2,1-2H3/b12-10-/t35-/m0/s1	DG(14:1w5/20:0)	Diacylglycerol(14:1/20:0)	DG(34:1)	594.950	DAG(14:1w5/20:0)	MTIPZYJQFUTOHS-UPROKQPWSA-N	DG(14:1/20:0)	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])O	C37H70O5	Diacylglycerol(14:1n5/20:0)	DAG(14:1/20:0)	DAG(34:1)		chebi:18035		hmdb	HMDB07049;	;pmid	20671299;	;formula	C37H70O5
chebi:110147				LSM-21574		CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3CCCCC3)C)[C@H](C)CO	478.647	C25H38N2O5S	InChI=1S/C25H38N2O5S/c1-5-9-20-12-13-24-22(14-20)32-23(16-26(4)25(29)21-10-7-6-8-11-21)18(2)15-27(19(3)17-28)33(24,30)31/h5,9,12-14,18-19,21,23,28H,6-8,10-11,15-17H2,1-4H3/t18-,19+,23+/m0/s1	DIUXSDCPAZQGFR-YCRNBWNJSA-N				lincs	LSM-21574;	;formula	C25H38N2O5S
chebi:107921				5-nitro-2-furancarboxylic acid [2-oxo-2-[3-(1-piperidinylsulfonyl)anilino]ethyl] ester		InChI=1S/C18H19N3O8S/c22-16(12-28-18(23)15-7-8-17(29-15)21(24)25)19-13-5-4-6-14(11-13)30(26,27)20-9-2-1-3-10-20/h4-8,11H,1-3,9-10,12H2,(H,19,22)	C18H19N3O8S	437.426	ZURZNLCSTBTUSU-UHFFFAOYSA-N	C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)COC(=O)C3=CC=C(O3)[N+](=O)[O-]		chebi:35358		lincs	LSM-19298;	;formula	C18H19N3O8S
chebi:86644				Gibberellic acid		O1[C@]23C4[C@@]5([C@H](C2[C@@]([C@@H](O)C=C3)(C1=O)C)C(O)=O)C[C@@](O)(CC4)C(C5)=C	346.141638424	C19H22O6	InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10?,11-,12+,13?,16+,17-,18-,19+/m0/s1	IXORZMNAPKEEDV-UYWILXHESA-N		chebi:20858	chebi:38305		formula	C19H22O6
chebi:48052				2,3-dihydrodipicolinic acid		UWOCFOFVIBZJGH-UHFFFAOYSA-N	C7H7NO4	169.13482	OC(=O)C1CC=CC(=N1)C(O)=O	InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)	2,3-dihydropyridine-2,6-dicarboxylic acid		chebi:23741		formula	C7H7NO4
chebi:117183				N-(1,3-benzodioxol-5-yl)-4-methyl-1-phthalazinamine		CC1=NN=C(C2=CC=CC=C12)NC3=CC4=C(C=C3)OCO4	IBDKKLFMDGNLGZ-UHFFFAOYSA-N	C16H13N3O2	279.294	InChI=1S/C16H13N3O2/c1-10-12-4-2-3-5-13(12)16(19-18-10)17-11-6-7-14-15(8-11)21-9-20-14/h2-8H,9H2,1H3,(H,17,19)				lincs	LSM-28632;	;formula	C16H13N3O2
chebi:51640				benzeneboronic acid cyclic [(p-tolyloxy)methyl]ethylene ester		268.11538	YRQFRSZBGNKCHL-UHFFFAOYSA-N	Cc1ccc(OCC2COB(O2)c2ccccc2)cc1	C16H17BO3	4-[(4-methylphenoxy)methyl]-2-phenyl-1,3,2-dioxaborolane	InChI=1S/C16H17BO3/c1-13-7-9-15(10-8-13)18-11-16-12-19-17(20-16)14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3	Benzeneboronic acid, cyclic ((p-tolyloxy)methyl)ethylene ester				cas	2170-22-1;	;beilstein	3036273;	;formula	C16H17BO3
chebi:27670		chebi:18867	chebi:11141	chebi:485		1,2-bis(3,4-dimethoxyphenyl)propane-1,3-diol		InChI=1S/C19H24O6/c1-22-15-7-5-12(9-17(15)24-3)14(11-20)19(21)13-6-8-16(23-2)18(10-13)25-4/h5-10,14,19-21H,11H2,1-4H3	COc1ccc(cc1OC)C(O)C(CO)c1ccc(OC)c(OC)c1	1,2-bis(3,4-dimethoxyphenyl)propane-1,3-diol	348.39030	MLKIARXZUAHWAV-UHFFFAOYSA-N	C19H24O6				kegg	C04597;	;formula	C19H24O6
chebi:98269				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		501.575	InChI=1S/C29H31N3O5/c33-18-26-29-24(16-22(36-26)17-27(34)31-13-10-19-4-2-1-3-5-19)23-15-21(6-7-25(23)37-29)32-28(35)14-20-8-11-30-12-9-20/h1-9,11-12,15,22,24,26,29,33H,10,13-14,16-18H2,(H,31,34)(H,32,35)/t22-,24+,26+,29-/m1/s1	VAXWNMUXFDPDKL-XTIYFVLHSA-N	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)CC4=CC=NC=C4)CO)CC(=O)NCCC5=CC=CC=C5	C29H31N3O5				lincs	LSM-9648;	;formula	C29H31N3O5
chebi:70613				ligupersin A		InChI=1S/C24H28O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,11-12,17,20,22,26H,9-10,13H2,1-4H3/t17-,20-,22-,24+/m1/s1	C24H28O5	396.47610	[H][C@]12C(=O)C=C(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@]1(C)CC[C@@H](O)C2(C)C	HIQLOIOGTRDMIW-QSOCRCLWSA-N				pmid	20961138;	;formula	C24H28O5
chebi:111687				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C22H31N5O5	445.513	InChI=1S/C22H31N5O5/c1-12-10-27(13(2)11-28)21(29)17-8-16(6-7-18(17)31-19(12)9-23-5)24-22(30)25-20-14(3)26-32-15(20)4/h6-8,12-13,19,23,28H,9-11H2,1-5H3,(H2,24,25,30)/t12-,13-,19-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CNC)[C@@H](C)CO	HGTBFUICODGLJG-JMERFSKESA-N		chebi:35618		lincs	LSM-23101;	;formula	C22H31N5O5
chebi:23518				cytidine 3'-phosphate		cytidine 3'-phosphates		chebi:23523		formula	
chebi:100363				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		CC1=CC(=CC=C1)S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)NC4=CC=C(C=C4)C5=CC=CC=C5)O	InChI=1S/C30H34N2O6S/c1-21-6-5-9-27(16-21)39(35,36)32-18-25(33)19-37-20-29-28(32)15-14-26(38-29)17-30(34)31-24-12-10-23(11-13-24)22-7-3-2-4-8-22/h2-13,16,25-26,28-29,33H,14-15,17-20H2,1H3,(H,31,34)/t25-,26-,28-,29+/m1/s1	C30H34N2O6S	550.668	LOPBZILAZMWERO-HTCHUFIESA-N				lincs	LSM-11738;	;formula	C30H34N2O6S
chebi:105089				N-[4-(4-chlorophenyl)-3,5-dimethyl-2-thiazolylidene]-2-furancarboxamide		HLDNTBDDSZYDMO-UHFFFAOYSA-N	C16H13ClN2O2S	InChI=1S/C16H13ClN2O2S/c1-10-14(11-5-7-12(17)8-6-11)19(2)16(22-10)18-15(20)13-4-3-9-21-13/h3-9H,1-2H3	332.806	CC1=C(N(C(=NC(=O)C2=CC=CO2)S1)C)C3=CC=C(C=C3)Cl		chebi:36055		lincs	LSM-16452;	;formula	C16H13ClN2O2S
chebi:97591				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-1-phenylmethanesulfonamide		LQIYJTVMCFCXBS-FJIJXJHWSA-N	486.586	InChI=1S/C24H30N4O5S/c1-32-21-9-5-8-19(14-21)23-15-28(27-25-23)13-12-20-10-11-22(24(16-29)33-20)26-34(30,31)17-18-6-3-2-4-7-18/h2-9,14-15,20,22,24,26,29H,10-13,16-17H2,1H3/t20-,22+,24-/m0/s1	C24H30N4O5S	COC1=CC=CC(=C1)C2=CN(N=N2)CC[C@@H]3CC[C@H]([C@@H](O3)CO)NS(=O)(=O)CC4=CC=CC=C4				lincs	LSM-8970;	;formula	C24H30N4O5S
chebi:34030				1,1-Dichloro-2,2-bis(4-hydroxyphenyl)ethylene		4,4'-(Dichloroethenylidene)bis[phenol]	InChI=1S/C14H10Cl2O2/c15-14(16)13(9-1-5-11(17)6-2-9)10-3-7-12(18)8-4-10/h1-8,17-18H	Oc1ccc(cc1)C(=C(Cl)Cl)c1ccc(O)cc1	Dihydroxymethoxychlor olefin	281.134	C14H10Cl2O2	1,1-Dichloro-2,2-bis(4-hydroxyphenyl)ethylene	OWEYKIWAZBBXJK-UHFFFAOYSA-N				cas	14868-03-2;	;kegg	C14238;	;formula	C14H10Cl2O2
chebi:64235				(6E)-8-hydroxygeraniol		8-Hydroxygeraniol	C\\C(CO)=C/CC\\C(C)=C\\CO	PREUOUJFXMCMSJ-TXFIJWAUSA-N	InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3/b9-6+,10-5+	trans,trans-2,6-dimethyl-2,6-octadiene-1,8-diol	C10H18O2	(E)-8-hydroxygeraniol	(6E)-8-hydroxygeraniol	(2E,6E)-2,6-dimethylocta-2,6-diene-1,8-diol	170.24870		chebi:26244		cas	26488-97-1;	;kegg	C17621;	;reaxys	4659963;	;formula	C10H18O2;	;metacyc	CPD-7857
chebi:95277				1-[(3R,9S,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C35H45FN4O7S	684.820	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-35(43)37-28-11-6-5-7-12-28)15-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)48(44,45)30-16-13-27(36)14-17-30/h5-7,11-18,20,24-26,33,41H,8-10,19,21-23H2,1-4H3,(H2,37,38,43)/t24-,25+,26-,33-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F	GEPQSEIVCGMSGO-WTRZPYMOSA-N		chebi:24995		lincs	LSM-6610;	;formula	C35H45FN4O7S
chebi:136519				n-butyl isocyanate		Butyl isocyanate	C5H9NO	CCCCN=C=O	InChI=1S/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3	1-isocyanatobutane	HNHVTXYLRVGMHD-UHFFFAOYSA-N	99.13110	1-Butyl isocyanate	BIC	N-Butyl isocyanate				beilstein	773917;	;gmelin	662892;	;formula	C5H9NO;	;cas	111-36-4;	;reaxys	773917;	;pmid	6821040	16091349	25532938
chebi:127354				[(1R,2aR,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		LVICBAVDXUVLQS-WRALFONMSA-N	482.526	InChI=1S/C25H23FN2O5S/c26-17-6-8-18(9-7-17)34(30,31)28-13-21-25(19-3-1-2-4-20(19)28)22(14-29)27(21)12-16-5-10-23-24(11-16)33-15-32-23/h1-11,21-22,25,29H,12-15H2/t21-,22-,25+/m0/s1	C1[C@H]2[C@H]([C@@H](N2CC3=CC4=C(C=C3)OCO4)CO)C5=CC=CC=C5N1S(=O)(=O)C6=CC=C(C=C6)F	C25H23FN2O5S				lincs	LSM-38912;	;formula	C25H23FN2O5S
chebi:40197				(2S,4S,5R)-2-isobutyl-5-(2-thienyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid		C22H22F3NO5S	469.47503	(2S,4S,5R)-2-(2-methylpropyl)-5-thiophen-2-yl-1-{[4-(trifluoromethyl)phenyl]carbonyl}pyrrolidine-2,4-dicarboxylic acid	ZNCZVHCYBGHCHA-XPIZARPCSA-N	(2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID	InChI=1S/C22H22F3NO5S/c1-12(2)10-21(20(30)31)11-15(19(28)29)17(16-4-3-9-32-16)26(21)18(27)13-5-7-14(8-6-13)22(23,24)25/h3-9,12,15,17H,10-11H2,1-2H3,(H,28,29)(H,30,31)/t15-,17+,21-/m0/s1	[H]OC(=O)[C@@]1([H])C([H])([H])[C@](N(C(=O)c2c([H])c([H])c(c([H])c2[H])C(F)(F)F)[C@@]1([H])c1sc([H])c([H])c1[H])(C(=O)O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]		chebi:35692	chebi:46794		pdbechem	699;	;formula	C22H22F3NO5S
chebi:77173				alpha-NAD(+)		NC(=O)c1ccc[n+](c1)[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	BAWFJGJZGIEFAR-OPDHFMQKSA-O	InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1	664.43250	C21H28N7O14P2		chebi:37007		reaxys	3901331;	;formula	C21H28N7O14P2;	;pmid	23964689
chebi:58010				(S)-3'-hydroxy-N-methylcoclaurinium(1+)		316.37160	(1S)-1-(3,4-dihydroxybenzyl)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium	(S)-3'-hydroxy-N-methylcoclaurinium cation	(S)-3'-hydroxy-N-methylcoclaurine	DAUPWJBRVZCBQB-AWEZNQCLSA-O	(S)-3'-hydroxy-N-methylcoclaurinium	C18H22NO4	COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O	InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/p+1/t14-/m0/s1				formula	C18H22NO4
chebi:114150				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@H](C)CO	YLZPYRGVLPKCNQ-UNVFRBQDSA-N	518.605	C29H34N4O5	InChI=1S/C29H34N4O5/c1-19-16-33(20(2)18-34)29(36)25-13-23(22-7-9-24(37-4)10-8-22)15-31-28(25)38-26(19)17-32(3)27(35)12-21-6-5-11-30-14-21/h5-11,13-15,19-20,26,34H,12,16-18H2,1-4H3/t19-,20+,26-/m0/s1				lincs	LSM-25581;	;formula	C29H34N4O5
chebi:93697				6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine		COC1=CC=CC=C1C2=NN=C3N2N=C(CS3)C4=CC(=C(C=C4)OC(F)F)OCC5CC5	InChI=1S/C22H20F2N4O3S/c1-29-17-5-3-2-4-15(17)20-25-26-22-28(20)27-16(12-32-22)14-8-9-18(31-21(23)24)19(10-14)30-11-13-6-7-13/h2-5,8-10,13,21H,6-7,11-12H2,1H3	458.483	SBQLLLKXVAWZAN-UHFFFAOYSA-N	C22H20F2N4O3S				lincs	LSM-4180;	;formula	C22H20F2N4O3S
chebi:128646				N-(2-aminophenyl)-4-[[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide		ZBLCOVKAEUNWGN-LWPQGVMLSA-N	InChI=1S/C33H43N5O4/c1-22-18-38(23(2)21-39)32(40)17-26-16-27(36(3)4)14-15-30(26)42-31(22)20-37(5)19-24-10-12-25(13-11-24)33(41)35-29-9-7-6-8-28(29)34/h6-16,22-23,31,39H,17-21,34H2,1-5H3,(H,35,41)/t22-,23+,31-/m0/s1	C33H43N5O4	573.727	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@H](C)CO		chebi:22702		lincs	LSM-40200;	;formula	C33H43N5O4
chebi:100935				LSM-12308		InChI=1S/C29H35N3O3/c1-21-16-32(22(2)19-33)29(34)27-11-7-6-10-26(27)25-9-5-4-8-24(25)20-35-28(21)18-31(3)17-23-12-14-30-15-13-23/h4-15,21-22,28,33H,16-20H2,1-3H3/t21-,22-,28-/m0/s1	C29H35N3O3	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	473.608	KEOFNYFHDQHRAV-VPYPWEPUSA-N		chebi:18000		lincs	LSM-12308;	;formula	C29H35N3O3
chebi:101369				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide		C1CCN(CC1)CCC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	HBACCIGQRKGJSE-GSDHBNRESA-N	C28H43N3O4	InChI=1S/C28H43N3O4/c32-21-26-25(29-27(33)13-16-30-14-5-2-6-15-30)10-9-24(35-26)20-28(34)31-17-11-23(12-18-31)19-22-7-3-1-4-8-22/h1,3-4,7-8,23-26,32H,2,5-6,9-21H2,(H,29,33)/t24-,25-,26-/m0/s1	485.660				lincs	LSM-12733;	;formula	C28H43N3O4
chebi:38624				demeton-S-methyl		S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl thiophosphate	O,O-dimethyl S-(2-(ethylthio)ethyl)phosphorothioate	CCSCCSP(=O)(OC)OC	WEBQKRLKWNIYKK-UHFFFAOYSA-N	DSM	230.28726	O,O-dimethyl S-ethylmercaptoethyl thiophosphate	C6H15O3PS2	InChI=1S/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3	S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl phosphorothioate	phosphorothioic acid, S-[2-(ethylthio)ethyl] O,O-dimethyl ester				cas	919-86-8;	;beilstein	1707311;	;kegg	C18655;	;formula	C6H15O3PS2
chebi:80445				9,10-EOT		C18H28O3	292.41310	CC\\C=C/C\\C=C/C=C1\\OC1CCCCCCCC(O)=O	InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13,17H,2,5-6,8-9,11-12,14-15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13-	9,10-EOTrE	(9S)-(10E,12Z,15Z)-9,10-Epoxyoctadecatri-10,12,15-enoic acid	9,10-Epoxyoctadecatrienoic acid	AAJODOMQIUQTFG-XAICKWAHSA-N		chebi:59554		kegg	C16324;	;formula	C18H28O3
chebi:98410				1-(4-chlorophenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propanoyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		FPIGUEAYUNMTQH-LLJLJFOGSA-N	C27H35ClN4O5	531.045	InChI=1S/C27H35ClN4O5/c1-6-25(33)32-14-17(2)24(36-5)15-31(4)26(34)22-12-11-21(13-23(22)37-16-18(32)3)30-27(35)29-20-9-7-19(28)8-10-20/h7-13,17-18,24H,6,14-16H2,1-5H3,(H2,29,30,35)/t17-,18-,24+/m0/s1	CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)OC[C@@H]1C)C)OC)C		chebi:24995		lincs	LSM-9789;	;formula	C27H35ClN4O5
chebi:94093				5-oxo-3-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid ethyl ester		C6H7N3O3S	201.204	CVUZWTLCUJJDHG-UHFFFAOYSA-N	CCOC(=O)C1=NNC(=S)NC1=O	InChI=1S/C6H7N3O3S/c1-2-12-5(11)3-4(10)7-6(13)9-8-3/h2H2,1H3,(H2,7,9,10,13)				lincs	LSM-4699;	;formula	C6H7N3O3S
chebi:115832				N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		InChI=1S/C26H35N3O4/c1-18-15-28(3)19(2)17-33-23-12-11-21(27-25(30)13-20-9-7-6-8-10-20)14-22(23)26(31)29(4)16-24(18)32-5/h6-12,14,18-19,24H,13,15-17H2,1-5H3,(H,27,30)/t18-,19-,24+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C	C26H35N3O4	NQRVDZOPZOORAV-IECBHUPTSA-N	453.575		chebi:24995		lincs	LSM-27289;	;formula	C26H35N3O4
chebi:111263				2-(2,4,5-trimethoxyphenyl)-1,3-benzothiazole		InChI=1S/C16H15NO3S/c1-18-12-9-14(20-3)13(19-2)8-10(12)16-17-11-6-4-5-7-15(11)21-16/h4-9H,1-3H3	C16H15NO3S	COC1=CC(=C(C=C1C2=NC3=CC=CC=C3S2)OC)OC	301.362	JOYFHMJAXMRBJM-UHFFFAOYSA-N				lincs	LSM-22719;	;formula	C16H15NO3S
chebi:131617				18-oxoresolvin E1		18-oxo-Resolvin E1	348.434	18-oxo-RvE1	InChI=1S/C20H28O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,18-19,22-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t18-,19+/m0/s1	C(\\[C@H](CCCC(O)=O)O)=C\\C=C\\C=C\\[C@@H](C/C=C\\C=C\\C(CC)=O)O	18-oxo-5S,12R-dihydroxy-6Z,8E,10E,14Z,16E-eicosapentaenoic acid	CMOJNYRANQREGD-IJDHQMKWSA-N	(5S,6Z,8E,10E,12R,14Z,16E)-5,12-dihydroxy-18-oxoicosa-6,8,10,14,16-pentaenoic acid	C20H28O5		chebi:24654	chebi:26208	chebi:59644	chebi:15904	chebi:61703	chebi:51689		pmid	16757471	18292578;	;formula	C20H28O5;	;lipid_maps_instance	LMFA03070044
chebi:123829				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		589.746	XHZKQAVNDGMQPU-KRHPZPPWSA-N	C30H43N3O7S	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h6-8,12-15,17,21-23,28,34H,9-11,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23-,28+/m1/s1		chebi:24995		lincs	LSM-35271;	;formula	C30H43N3O7S
chebi:133660				2-aminooctanoic acid zwitterion		159.226	2-aminooctanoic acid	C(=O)([O-])C(CCCCCC)[NH3+]	InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)	AKVBCGQVQXPRLD-UHFFFAOYSA-N	C8H17NO2	2-azaniumyloctanoate		chebi:78608		formula	C8H17NO2
chebi:29285				peroxydiphosphate		[O3POOPO3](4-)	NUGJFLYPGQISPX-UHFFFAOYSA-J	[O-]P([O-])(=O)OOP([O-])([O-])=O	mu-peroxido-bis(trioxidophosphate)(4-)	peroxydiphosphate	InChI=1S/H4O8P2/c1-9(2,3)7-8-10(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4	189.94272	[P2O8](4-)	O8P2				formula	O8P2
chebi:117385				2-[(1S,3R,4aS,9aR)-6-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)O	427.405	FNDPGVQZUOXHHT-UZSHKEKKSA-N	InChI=1S/C22H21NO8/c24-9-19-21-15(7-13(30-19)8-20(25)26)14-6-12(2-4-16(14)31-21)23-22(27)11-1-3-17-18(5-11)29-10-28-17/h1-6,13,15,19,21,24H,7-10H2,(H,23,27)(H,25,26)/t13-,15+,19+,21-/m1/s1	C22H21NO8				lincs	LSM-28834;	;formula	C22H21NO8
chebi:118548				1-[2-[(2R,5S,6R)-5-[[anilino(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-propan-2-ylurea		CC(C)NC(=O)NCC[C@H]1CC[C@@H]([C@@H](O1)CO)NC(=O)NC2=CC=CC=C2	C19H30N4O4	378.467	IMWIUMROKHVEKK-IKGGRYGDSA-N	InChI=1S/C19H30N4O4/c1-13(2)21-18(25)20-11-10-15-8-9-16(17(12-24)27-15)23-19(26)22-14-6-4-3-5-7-14/h3-7,13,15-17,24H,8-12H2,1-2H3,(H2,20,21,25)(H2,22,23,26)/t15-,16+,17+/m1/s1				lincs	LSM-29997;	;formula	C19H30N4O4
chebi:20051				3-hydroxy-5-oxohexanoate		CC(=O)CC(O)CC([O-])=O	APWDZEIBFNZVND-UHFFFAOYSA-M	InChI=1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/p-1	3-hydroxy-5-ketohexanoate	145.13326	3-hydroxy-5-oxohexanoate	C6H9O4		chebi:35975	chebi:36059		formula	C6H9O4
chebi:96389				N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide		InChI=1S/C23H31N3O5S/c1-15-6-8-18(9-7-15)19-10-20-22(24-11-19)31-21(13-25(4)32(5,29)30)16(2)12-26(23(20)28)17(3)14-27/h6-11,16-17,21,27H,12-14H2,1-5H3/t16-,17+,21+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	461.576	C23H31N3O5S	YNLPQPKWJFYZTR-CSODHUTKSA-N				lincs	LSM-7768;	;formula	C23H31N3O5S
chebi:131631				biliatresone		1-(6-hydroxy-4-methoxy-1,3-benzodioxol-5-yl)-2-(2-hydroxyphenyl)prop-2-en-1-one	TWNYQDHACJKZNI-UHFFFAOYSA-N	2-[2-(2-hydroxyphenyl)-3-oxoprop-1-en-3-yl]-3-methoxy-4,5-methylenedioxyphenol	314.290	C1(=CC2=C(C(=C1C(=O)C(=C)C=3C=CC=CC3O)OC)OCO2)O	InChI=1S/C17H14O6/c1-9(10-5-3-4-6-11(10)18)15(20)14-12(19)7-13-16(17(14)21-2)23-8-22-13/h3-7,18-19H,1,8H2,2H3	C17H14O6		chebi:35618	chebi:76224	chebi:51689		wikipedia	Biliatresone;	;pmid	26175131	25947162	26008130	26653951	26713899;	;formula	C17H14O6
chebi:102425				[(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone		InChI=1S/C31H37FN4O3S/c1-31(2,3)40(39)36-20-23-19-26(30(38)35-15-13-34(4)14-16-35)33-29(28(23)27(36)12-17-37)22-9-7-8-21(18-22)24-10-5-6-11-25(24)32/h5-11,18-19,27,37H,12-17,20H2,1-4H3/t27-,40-/m1/s1	564.716	C31H37FN4O3S	SXBHHBYKOFATQA-KSTXALNGSA-N	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC=C4F)C(=O)N5CCN(CC5)C				lincs	LSM-13776;	;formula	C31H37FN4O3S
chebi:65025				6-(D-glucosyloxy)indole-3-carboxylic acid		6-glucosyloxyindole-3-carboxylic acid	OC[C@H]1OC(Oc2ccc3c(c[nH]c3c2)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	6-GlcO-I3CO2H	339.29740	C15H17NO8	InChI=1S/C15H17NO8/c17-5-10-11(18)12(19)13(20)15(24-10)23-6-1-2-7-8(14(21)22)4-16-9(7)3-6/h1-4,10-13,15-20H,5H2,(H,21,22)/t10-,11-,12+,13-,15?/m1/s1	6-(D-glucopyranosyloxy)-1H-indole-3-carboxylic acid	KVKJZZMEYYZNDI-CKMVWSRUSA-N		chebi:35436		pmid	19567706;	;formula	C15H17NO8
chebi:132693				phosphatidylinositol 42:6(1-)		Phosphatidylinositol(42:6)	PI 42:6	387.211	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(=O)*)OC(=O)*)(=O)[O-])O	phosphatidylinositol 42:6	PI(42:6)	C51H86O13P		chebi:57880		formula	C51H86O13P
chebi:104756				1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F	622.720	InChI=1S/C32H45F3N4O5/c1-21-18-39(22(2)20-40)30(41)27-17-26(37(4)5)14-15-28(27)44-23(3)9-7-8-16-43-29(21)19-38(6)31(42)36-25-12-10-24(11-13-25)32(33,34)35/h10-15,17,21-23,29,40H,7-9,16,18-20H2,1-6H3,(H,36,42)/t21-,22+,23+,29-/m0/s1	C32H45F3N4O5	QSYAMXVABCSWEP-KUFVDZEESA-N		chebi:24995		lincs	LSM-16119;	;formula	C32H45F3N4O5
chebi:55525				2-oxononanoate		2-oxononanoate	InChI=1S/C9H16O3/c1-2-3-4-5-6-7-8(10)9(11)12/h2-7H2,1H3,(H,11,12)/p-1	SHDOPXQMNJDYDK-UHFFFAOYSA-M	C9H15O3	171.21360	CCCCCCCC(=O)C([O-])=O		chebi:35179		formula	C9H15O3
chebi:28598		chebi:132	chebi:18485		(-)-(2R,3R)-2,3-dihydroxybutanamide		C4H9NO3	LTMJJNPVAMLQGV-PWNYCUMCSA-N	119.11920	DBA	InChI=1S/C4H9NO3/c1-2(6)3(7)4(5)8/h2-3,6-7H,1H3,(H2,5,8)/t2-,3-/m1/s1	(-)-erythro-(2R,3R)-dihydroxybutylamide	(2R,3R)-2,3-dihydroxybutanamide	C[C@@H](O)[C@@H](O)C(N)=O		chebi:22965		kegg	C11108;	;formula	C4H9NO3
chebi:6015				isoflurane		Forane	FC(F)OC(Cl)C(F)(F)F	Forene	2-chloro-2-difluoromethoxy-1,1,1-trifluoroethane	isoflurane	Ethane	1-chloro-2,2,2-trifluoroethyl difluoromethyl ether	InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H	Aerrane	isoflurano	C3H2ClF5O	isofluranum	PIWKPBJCKXDKJR-UHFFFAOYSA-N	Isoflurane	184.49210				cas	26675-46-7;	;drugbank	DB00753;	;kegg	C07518	D00545;	;wikipedia	Isoflurane;	;formula	C3H2ClF5O
chebi:122680				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C24H36F3N3O4	HECXZILGRZYZSJ-XGHQBKJUSA-N	InChI=1S/C24H36F3N3O4/c1-6-7-22(31)28-18-8-9-20-19(12-18)23(32)29(4)14-21(33-5)16(2)13-30(17(3)15-34-20)11-10-24(25,26)27/h8-9,12,16-17,21H,6-7,10-11,13-15H2,1-5H3,(H,28,31)/t16-,17-,21+/m0/s1	487.556	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C		chebi:24995		lincs	LSM-34123;	;formula	C24H36F3N3O4
chebi:33085				acephenanthrylene		4,5-benzoacenaphthylene	C16H10	SQFPKRNUGBRTAR-UHFFFAOYSA-N	c1ccc2c(c1)cc1C=Cc3cccc2c13	202.25060	acephenanthrylene	InChI=1S/C16H10/c1-2-6-14-12(4-1)10-13-9-8-11-5-3-7-15(14)16(11)13/h1-10H				cas	201-06-9;	;beilstein	2247468;	;formula	C16H10
chebi:7315				N-Methylflindersine		InChI=1S/C15H15NO2/c1-15(2)9-8-11-13(18-15)10-6-4-5-7-12(10)16(3)14(11)17/h4-9H,1-3H3	Cn1c2ccccc2c2OC(C)(C)C=Cc2c1=O	241.286	C15H15NO2	RJZFGBNKPOVCHQ-UHFFFAOYSA-N	N-Methylflindersine				cas	50333-13-6;	;kegg	C10731;	;knapsack	C00002189;	;formula	C15H15NO2
chebi:116505				LSM-27960		InChI=1S/C16H13N5O/c22-15-12-8-17-16-18-9-19-21(16)14(12)7-13-11-4-2-1-3-10(11)5-6-20(13)15/h1-4,8-9,13H,5-7H2	291.308	C16H13N5O	C1CN2C(CC3=C(C2=O)C=NC4=NC=NN34)C5=CC=CC=C51	SERSOAJNGUIFSO-UHFFFAOYSA-N				lincs	LSM-27960;	;formula	C16H13N5O
chebi:58762				7,8-dihydroneopterin 3'-phosphate(2-)		(2R,3S)-3-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)-2,3-dihydroxypropyl phosphate	333.19460	InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1	Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP([O-])([O-])=O	PLSQMGZYOGSOCE-XINAWCOVSA-L	7,8-dihydroneopterin 3'-phosphate	C9H12N5O7P				formula	C9H12N5O7P
chebi:110859				N-[(3R,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		XXBVUIDNUVBELT-UJCZQSIQSA-N	616.876	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3	InChI=1S/C35H60N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h17-18,21,26-29,33,40H,7-16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27-,28-,33-/m1/s1	C35H60N4O5		chebi:24995		lincs	LSM-22303;	;formula	C35H60N4O5
chebi:47557				((2-bromo-4-methylphenyl)\{6-[(4-\{[(2S)-3-(dimethylamino)-2-hydroxypropyl]oxy\}phenyl)amino]pyrimidin-4-yl\}amino)acetonitrile		InChI=1S/C24H27BrN6O2/c1-17-4-9-22(21(25)12-17)31(11-10-26)24-13-23(27-16-28-24)29-18-5-7-20(8-6-18)33-15-19(32)14-30(2)3/h4-9,12-13,16,19,32H,11,14-15H2,1-3H3,(H,27,28,29)/t19-/m0/s1	[(2-bromo-4-methylphenyl){6-[(4-{[(2S)-3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]pyrimidin-4-yl}amino]acetonitrile	511.41442	C24H27BrN6O2	[H]O[C@]([H])(C([H])([H])Oc1c([H])c([H])c(N([H])c2nc([H])nc(c2[H])N(c2c([H])c([H])c(c([H])c2Br)C([H])([H])[H])C([H])([H])C#N)c([H])c1[H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]	UUISESFNPSRBFN-IBGZPJMESA-N	((2-bromo-4-methylphenyl){6-[(4-{[(2S)-3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]pyrimidin-4-yl}amino)acetonitrile		chebi:48394		pdbechem	MFQ;	;formula	C24H27BrN6O2
chebi:30990				isopanose		Maltosaccharide	[H][C@@](O)(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]([H])(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]([H])(O)[C@@]([H])(O)C=O	InChI=1S/C18H32O16/c19-1-5(22)9(24)16(34-18-15(30)13(28)11(26)8(3-21)33-18)6(23)4-31-17-14(29)12(27)10(25)7(2-20)32-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15+,16+,17-,18+/m0/s1	alpha-D-glucopyranosyl-(1->4)-[alpha-D-glucopyranosyl-(1->6)]-D-glucose	FOMCONPAMXXLBX-MQHGYYCBSA-N	C18H32O16	504.43708				formula	C18H32O16
chebi:71231				dihydrochalcone		210.27110	O=C(CCc1ccccc1)c1ccccc1	QGGZBXOADPVUPN-UHFFFAOYSA-N	1,3-diphenylpropan-1-one	beta-phenylpropiophenone	Hydrochalcone	1,3-Diphenyl-1-oxopropane	Hydrocinnamophenone	InChI=1S/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2	benzyl acetophenone	C15H14O		chebi:71230		wikipedia	Dihydrochalcone;	;cas	1083-30-3;	;reaxys	1910661;	;formula	C15H14O
chebi:74375				phosphatidylinositol 38:2(1-)		889.5805629	C47H86O13P	PI(38:2)	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	phosphatidylinositol(38:2)	PI 38:2		chebi:57880		formula	C47H86O13P
chebi:17081		chebi:4622	chebi:23811	chebi:14174		dimethylmaleate(2-)		CGBYBGVMDAPUIH-ARJAWSKDSA-L	(2Z)-2,3-dimethylbut-2-enedioate	142.10940	C6H6O4	C\\C(C([O-])=O)=C(/C)C([O-])=O	Dimethylmaleate	dimethylmaleate	InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/p-2/b4-3-		chebi:28965		cas	488-21-1;	;kegg	C00922;	;formula	C6H6O4;	;beilstein	3664409;	;pmid	11814804	8392528	16899047	4332128	5817984	6489933	8124663;	;metacyc	DIMETHYLMAL-CPD
chebi:3581				Chasmanthin		C20H22O7	Chasmanthin	InChI=1S/C20H22O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h4,6,8,10-15,23H,3,5,7H2,1-2H3/t10-,11+,12+,13-,14-,15-,18+,19+,20-/m0/s1	C[C@@]12C[C@@H](OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@H]1O[C@@H]21)c1ccoc1	TXOMRNMZLZXJQP-OQDMGONLSA-N	374.385				cas	20379-19-5;	;kegg	C09073;	;knapsack	C00003413;	;formula	C20H22O7
chebi:37156				maleate(1-)		Hmale	hydrogen maleate	C4H3O4	(2Z)-3-carboxyacrylate	InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1/b2-1-	115.06422	(2Z)-3-carboxyprop-2-enoate	OC(=O)\\C=C/C([O-])=O	VZCYOOQTPOCHFL-UPHRSURJSA-M		chebi:132951	chebi:37155		beilstein	3537457;	;gmelin	325289;	;reaxys	3537457;	;formula	C4H3O4
chebi:81081				Kanokoside A		CHSDMOZSQFIUGK-MZHNZBIYSA-N	C21H32O12	CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@@H]12	476.47160	InChI=1S/C21H32O12/c1-8(2)3-11(24)32-19-13-12(17-18(33-17)21(13,28)7-23)9(5-29-19)6-30-20-16(27)15(26)14(25)10(4-22)31-20/h5,8,10,12-20,22-23,25-28H,3-4,6-7H2,1-2H3/t10-,12-,13-,14-,15+,16-,17+,18+,19+,20-,21-/m1/s1				kegg	C17428;	;formula	C21H32O12
chebi:133423				prostaglandin A3 (1-)		InChI=1S/C20H28O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h3-4,6-7,12-18,21H,2,5,8-11H2,1H3,(H,23,24)/p-1/b6-3-,7-4-,14-12+/t16-,17-,18+/m0/s1	331.427	C20H27O4	[C@H]1([C@H](C=CC1=O)/C=C/[C@H](C/C=C\\CC)O)C/C=C\\CCCC(=O)[O-]	KSIRMUMXJFWKAC-FHJHOUOTSA-M				formula	C20H27O4
chebi:99574				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-1,3-benzodioxole-5-carboxamide		C1CCN(CC1)C(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	C21H26N2O6	402.442	InChI=1S/C21H26N2O6/c24-12-19-16(22-21(26)14-4-7-17-18(10-14)28-13-27-17)6-5-15(29-19)11-20(25)23-8-2-1-3-9-23/h4-7,10,15-16,19,24H,1-3,8-9,11-13H2,(H,22,26)/t15-,16+,19+/m1/s1	ZKMZGYJTUFHVCC-GJYPPUQNSA-N				lincs	LSM-10953;	;formula	C21H26N2O6
chebi:37575				thiamine(1+) monophosphate(2-)		thiamine phosphate	2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl phosphate	InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p-1	C12H16N4O4PS	Cc1ncc(C[n+]2csc(CCOP([O-])([O-])=O)c2C)c(N)n1	343.31976	HZSAJDVWZRBGIF-UHFFFAOYSA-M				beilstein	7232643;	;formula	C12H16N4O4PS
chebi:67710				Steperoxide B		254.32210	InChI=1S/C14H22O4/c1-12(2)6-5-11(16)13(3)14(12)7-4-9(15)10(8-14)17-18-13/h9-10,15H,4-8H2,1-3H3/t9-,10-,13+,14+/m0/s1	QYJVCFQEMCWLHS-DUBDDPSESA-N	CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@]12CC[C@@H]3O	Merulin A	C14H22O4		chebi:23482		pmid	21545109;	;formula	C14H22O4
chebi:62084				N-glycoloyl-beta-neuraminic acid		NGNA	Neu5Gc	[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O)[C@H](O)[C@H](O)CO	N-Glycolylneuraminic acid	InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1	C11H19NO10	N-glycolyl-beta-neuraminic acid	FDJKUWYYUZCUJX-AJKRCSPLSA-N	3,5-dideoxy-5-(glycoloylamino)-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid	NeuGc	GcNeu	325.26930		chebi:16498		wikipedia	N-Glycolylneuraminic_acid;	;hmdb	HMDB00833;	;formula	C11H19NO10;	;cas	1113-83-3;	;pmid	27373998	21496117	24986655	12371933;	;reaxys	8136953
chebi:84110				4-(2-carboxyethyl)-7a-methyl-1-oxo-octahydro-1H-indene-5-carboxylic acid glucuronide		444.42970	1-O-[4-(2-carboxyethyl)-7a-methyl-1-oxooctahydro-1H-indene-5-carbonyl]-beta-D-glucopyranuronic acid	QXVXSJDOIARCTB-YIBDUNCZSA-N	CC12CCC(C(CCC(O)=O)C1CCC2=O)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	InChI=1S/C20H28O11/c1-20-7-6-9(8(2-5-12(22)23)10(20)3-4-11(20)21)18(29)31-19-15(26)13(24)14(25)16(30-19)17(27)28/h8-10,13-16,19,24-26H,2-7H2,1H3,(H,22,23)(H,27,28)/t8?,9?,10?,13-,14-,15+,16-,19-,20?/m0/s1	C20H28O11		chebi:35692	chebi:24302		formula	C20H28O11
chebi:81297				Heptabarbital		InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)	PAZQYDJGLKSCSI-UHFFFAOYSA-N	250.29360	CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1	C13H18N2O3				cas	509-86-4;	;kegg	C17725;	;formula	C13H18N2O3
chebi:82909				N-acylicosaphytosphingosine-1-phosphoethanolamine zwitterion		eicosaphytoCer-PE zwitterion	N-acyleicosa-4-hydroxysphinganine-1-phosphoethanolamine	CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC([*])=O	N-acyleicosa-4-hydroxysphinganine-1-phosphoethanolamine zwitterion	C23H48N2O7PR	icosaphytoceramide-1-phosphoethanolamine zwitterion	eicosaphytoceramide-1-phosphoethanolamine zwitterion	N-acylicosa-4-hydroxysphinganine-1-phosphoethanolamine zwitterion	495.61020	N-acyleicosaphytosphingosine-1-phosphoethanolamine zwitterion		chebi:73202		formula	C23H48N2O7PR
chebi:86630				G b S		InChI=1S/C25H30O10/c1-14-10-21(30-6)25(22(11-14)31-7)35-23(13-32-15(2)26)24(34-17(4)28)18-8-9-19(33-16(3)27)20(12-18)29-5/h8-12,23-24H,13H2,1-7H3	CC1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C=2C=CC(=C(C2)OC)OC(C)=O)OC(C)=O)OC	C25H30O10	DFCPQHDMNYCWRR-UHFFFAOYSA-N	490.18389716		chebi:36054		formula	C25H30O10
chebi:106535				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C19H29N3O4/c1-12-9-20-13(2)11-26-17-8-15(21-14(3)23)6-7-16(17)19(24)22(4)10-18(12)25-5/h6-8,12-13,18,20H,9-11H2,1-5H3,(H,21,23)/t12-,13+,18-/m1/s1	C19H29N3O4	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C	PEWYMSZXRIJNLE-FHSNZYRGSA-N	363.452		chebi:24995		lincs	LSM-17893;	;formula	C19H29N3O4
chebi:10419				beta-Hederin		IBAJNOZMACNWJD-HVUPOBLPSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)[C@H](O)[C@H](O)[C@H]1O	734.958	InChI=1S/C41H66O11/c1-21-28(43)30(45)31(46)33(50-21)52-32-29(44)24(42)20-49-34(32)51-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)/t21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,38-,39+,40+,41-/m0/s1	beta-Hederin	C41H66O11				cas	35790-95-5;	;kegg	C08955;	;knapsack	C00003529;	;formula	C41H66O11
chebi:6764				Mercaptide		Mercaptide	[*]S[Hg]S[*]	HgSR				kegg	C01731;	;formula	HgSR
chebi:8422				Proacaciberin		Proacaciberin	CC(=C)[C@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C#N	InChI=1S/C16H25NO10/c1-6(2)8(3-17)26-16-14(23)12(21)11(20)9(27-16)5-25-15-13(22)10(19)7(18)4-24-15/h7-16,18-23H,1,4-5H2,2H3/t7-,8+,9+,10-,11+,12-,13+,14+,15-,16+/m0/s1	C16H25NO10	391.371	BHUCUDQLYLLDIA-ZHFVSHRQSA-N		chebi:23436		cas	79197-21-0;	;kegg	C08337;	;knapsack	C00001451;	;formula	C16H25NO10
chebi:53560				(R)-gatifloxacin		1-cyclopropyl-6-fluoro-8-methoxy-7-[(3R)-3-methylpiperazin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid	375.39410	C19H22FN3O4	COc1c(N2CCN[C@H](C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1	XUBOMFCQGDBHNK-SNVBAGLBSA-N	InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)/t10-/m1/s1		chebi:5280		formula	C19H22FN3O4
chebi:121540				3-hexyl-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-2-sulfanylidene-4-thiazolidinone		C19H21N3OS2	GEMOAMFASTVPGD-UHFFFAOYSA-N	CCCCCCN1C(=O)C(=CC2=C(NN=C2)C3=CC=CC=C3)SC1=S	InChI=1S/C19H21N3OS2/c1-2-3-4-8-11-22-18(23)16(25-19(22)24)12-15-13-20-21-17(15)14-9-6-5-7-10-14/h5-7,9-10,12-13H,2-4,8,11H2,1H3,(H,20,21)	371.522				lincs	LSM-32983;	;formula	C19H21N3OS2
chebi:133440				12-Oxo-c-LTB3 (1-)		C30H45N3O10S	InChI=1S/C30H47N3O10S/c1-2-3-4-5-6-8-12-21(34)13-9-7-10-15-25(24(35)14-11-16-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-17-22(31)30(42)43/h6-10,15,22-25,35H,2-5,11-14,16-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-2/b8-6-,9-7+,15-10+/t22-,23-,24-,25+/m1/s1	639.760	ZFHPYBQKHVEFHO-LECUDPRGSA-L	CCCCC/C=C\\CC(C\\C=C\\C=C\\[C@@H]([C@@H](CCCC(=O)[O-])O)SC[C@H](/C(=N/CC(=O)[O-])/O)\\N=C(\\CC[C@H](C(=O)[O-])[NH3+])/O)=O				formula	C30H45N3O10S
chebi:114825				4-[4-[(2S,3R,4R)-2-cyano-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-azetidinyl]phenyl]-N,N-dimethylbenzamide		C24H25N3O3	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@@H]3C#N)C(=O)C4CC4)CO	BYRAUYRNNUGPGD-BHIFYINESA-N	403.475	InChI=1S/C24H25N3O3/c1-26(2)23(29)18-9-5-16(6-10-18)15-3-7-17(8-4-15)22-20(13-25)27(21(22)14-28)24(30)19-11-12-19/h3-10,19-22,28H,11-12,14H2,1-2H3/t20-,21+,22-/m1/s1				lincs	LSM-26287;	;formula	C24H25N3O3
chebi:57861				dethiobiotin(1-)		6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoate	dethiobiotin anion	AUTOLBMXDDTRRT-UHFFFAOYSA-M	dethiobiotin	CC1NC(=O)NC1CCCCCC([O-])=O	C10H17N2O3	InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/p-1	213.25360		chebi:35757		formula	C10H17N2O3
chebi:95588				LSM-6967		InChI=1S/C22H31N5O5S/c1-6-7-17-8-18-21(23-9-17)32-19(15(2)10-27(22(18)29)16(3)13-28)11-26(5)33(30,31)20-12-25(4)14-24-20/h6-9,12,14-16,19,28H,10-11,13H2,1-5H3/t15-,16-,19-/m0/s1	C22H31N5O5S	477.579	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)S(=O)(=O)C3=CN(C=N3)C)C)[C@@H](C)CO	KGPKEHLIXQTDQP-BXWFABGCSA-N		chebi:35618		lincs	LSM-6967;	;formula	C22H31N5O5S
chebi:104889				1-(2-chloro-4-nitrophenyl)-4-(2-methoxyphenyl)piperazine		COC1=CC=CC=C1N2CCN(CC2)C3=C(C=C(C=C3)[N+](=O)[O-])Cl	347.797	InChI=1S/C17H18ClN3O3/c1-24-17-5-3-2-4-16(17)20-10-8-19(9-11-20)15-7-6-13(21(22)23)12-14(15)18/h2-7,12H,8-11H2,1H3	APGNCGQMAUPNGB-UHFFFAOYSA-N	C17H18ClN3O3				lincs	LSM-16251;	;formula	C17H18ClN3O3
chebi:58737				(R)-2-O-sulfonatolactate(2-)		168.12500	C3H4O6S	C[C@@H](OS([O-])(=O)=O)C([O-])=O	(2R)-2-(sulfonatooxy)propanoate	CSRZVBCXQYEYKY-UWTATZPHSA-L	InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m1/s1		chebi:58958	chebi:35757		formula	C3H4O6S
chebi:16765		chebi:27161	chebi:15274	chebi:9767	chebi:46157		tryptamine		InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2	3-(2-Aminoethyl)indole	NCCc1c[nH]c2ccccc12	160.21570	2-(1H-INDOL-3-YL)ETHANAMINE	1H-indole-3-ethanamine	C10H12N2	2-(3-indolyl)ethylamine	APJYDQYYACXCRM-UHFFFAOYSA-N	Tryptamine	2-(1H-indol-3-yl)ethanamine				wikipedia	Tryptamine;	;pdbechem	TSS;	;kegg	C00398;	;formula	C10H12N2;	;cas	61-54-1;	;metacyc	TRYPTAMINE;	;knapsack	C00001434;	;reaxys	125513;	;beilstein	125513;	;hmdb	HMDB00303;	;gmelin	603448;	;drugbank	DB08653;	;pmid	22770225	16126914	24345948	24558969
chebi:98516				N-[(4-chlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(2-methoxyacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		382.839	C18H23ClN2O5	COCC(=O)N[C@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NCC2=CC=C(C=C2)Cl	InChI=1S/C18H23ClN2O5/c1-25-11-18(24)21-15-7-6-14(26-16(15)10-22)8-17(23)20-9-12-2-4-13(19)5-3-12/h2-7,14-16,22H,8-11H2,1H3,(H,20,23)(H,21,24)/t14-,15+,16-/m1/s1	XHJSWNOOJCOHJI-OWCLPIDISA-N				lincs	LSM-9895;	;formula	C18H23ClN2O5
chebi:59013				3-(imidazol-4-yl)pyruvic acid		OC(=O)C(=O)Cc1c[nH]cn1	3-(1H-imidazol-4-yl)-2-oxopropanoic acid	InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)	JEJNWEREQWMOHB-UHFFFAOYSA-N	154.12340	C6H6N2O3		chebi:35910		beilstein	6531;	;formula	C6H6N2O3
chebi:5865				Ilexolide A		FHYVXROQJGJCKH-GBYWDZGLSA-N	C[C@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)C2=C1C)C(O)=O	C35H54O7	586.800	InChI=1S/C35H54O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(18-36)41-29/h8,19,22-25,27-29,36-38H,9-18H2,1-7H3,(H,39,40)/t19-,22+,23-,24+,25-,27-,28+,29-,32-,33+,34+,35-/m0/s1	Ilexolide A				cas	85344-31-6;	;kegg	C08957;	;knapsack	C00003531;	;formula	C35H54O7
chebi:53300				poly[2-(acrylamido)-2-methyl-1-propanesulfonic acid] macromolecule		(C7H13NO4S)n	Polyacrylamidomethylpropane sulfonic acid	PAMPSA	Poly(2-acrylamido-2-methyl-1-propanesulfonic acid)	poly{1-[(2-methyl-1-sulfopropan-2-yl)carbamoyl]ethylene}	poly[2-(acrylamido)-2-methyl-1-propanesulfonic acid]				beilstein	9896835	10523313;	;cas	27119-07-9;	;formula	(C7H13NO4S)n
chebi:5604				Halfordinol		Oc1ccc(cc1)-c1cnc(o1)-c1cccnc1	C14H10N2O2	Halfordinol	238.242	FUXBKWOAAPDDGE-UHFFFAOYSA-N	InChI=1S/C14H10N2O2/c17-12-5-3-10(4-6-12)13-9-16-14(18-13)11-2-1-7-15-8-11/h1-9,17H				cas	4210-82-6;	;kegg	C10596;	;knapsack	C00002341;	;formula	C14H10N2O2
chebi:57982				1-acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine		1-acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine	CCCCCC[C@H](O)C\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C	C27H51NO9PR	1-acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine betaines		chebi:57643		formula	C27H51NO9PR
chebi:125746				[(8S,9R,10R)-9-(4-bromophenyl)-6-(2-pyridinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C1CCN2[C@H](CN(C1)CC3=CC=CC=N3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)Br	C21H26BrN3O	InChI=1S/C21H26BrN3O/c22-17-8-6-16(7-9-17)21-19-14-24(13-18-5-1-2-10-23-18)11-3-4-12-25(19)20(21)15-26/h1-2,5-10,19-21,26H,3-4,11-15H2/t19-,20+,21-/m1/s1	416.355	HJWSQNVGAXLPTC-QHAWAJNXSA-N				lincs	LSM-37315;	;formula	C21H26BrN3O
chebi:28013		chebi:42553	chebi:22767	chebi:41014	chebi:10374		beta-D-fructofuranose 1,6-bisphosphate		1,6-di-O-phosphono-beta-D-fructofuranose	beta-D-Fructose 1,6-bisphosphate	Fosfructose	InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1	beta-D-fructofuranose 1,6-bis(dihydrogen phosphate)	340.11570	C6H14O12P2	RNBGYGVWRKECFJ-ARQDHWQXSA-N	BETA FRUCTOSE 1,6-DIPHOSPHATE	O[C@H]1[C@H](O)[C@@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O		chebi:37736		beilstein	1690982;	;pdbechem	FBP;	;kegg	C05378;	;formula	C6H14O12P2;	;cas	488-69-7;	;drugbank	DB04551;	;reaxys	1690982
chebi:78673				cumene hydroperoxide		alpha,alpha-Dimethylbenzyl hydroperoxide	Isopropylbenzene hydroperoxide	CC(C)(OO)c1ccccc1	Cumolhydroperoxid	C9H12O2	Hydroperoxyde de cumene	Cumenyl hydroperoxide	Hydroperoxyde de cumyle	alpha-Cumyl hydroperoxide	alpha-Cumene hydroperoxide	Cumyl hydroperoxide	1-Methyl-1-phenylethyl hydroperoxide	YQHLDYVWEZKEOX-UHFFFAOYSA-N	InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3	152.19040	CHP	7-Cumyl hydroperoxide		chebi:35924		wikipedia	Cumene_hydroperoxide;	;formula	C9H12O2;	;cas	80-15-9;	;metacyc	CPD0-1449;	;reaxys	1908117;	;pmid	26985019	24492382	23707950	24073228	23767299	23357941
chebi:106944				4-(dimethylamino)-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	InChI=1S/C35H54N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h7-9,14-15,17-18,21,26-28,33,40H,10-13,16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27-,28-,33+/m1/s1	610.828	YHPMBPSGDQLXHP-NPJKBUODSA-N	C35H54N4O5		chebi:24995		lincs	LSM-18298;	;formula	C35H54N4O5
chebi:116069				2,2,2-trifluoro-N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C20H30F3N3O5S	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C	NAKUAOPJLXDQOX-DEYYWGMASA-N	481.531	InChI=1S/C20H30F3N3O5S/c1-13-9-25(3)14(2)11-31-17-7-6-15(24-32(28,29)12-20(21,22)23)8-16(17)19(27)26(4)10-18(13)30-5/h6-8,13-14,18,24H,9-12H2,1-5H3/t13-,14-,18-/m0/s1		chebi:24995		lincs	LSM-27525;	;formula	C20H30F3N3O5S
chebi:69799				verminoside		[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](OC(=O)\\C=C\\c3ccc(O)c(O)c3)[C@]3([H])O[C@]3(CO)[C@@]12[H]	MZQXNUBTVLKMLP-QOEJBJAYSA-N	(1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate	InChI=1S/C24H28O13/c25-8-14-17(30)18(31)19(32)23(34-14)36-22-16-11(5-6-33-22)20(21-24(16,9-26)37-21)35-15(29)4-2-10-1-3-12(27)13(28)7-10/h1-7,11,14,16-23,25-28,30-32H,8-9H2/b4-2+/t11-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1	C24H28O13	524.47130		chebi:24689		pmid	21568305;	;formula	C24H28O13
chebi:76684				(3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoyl-CoA		(3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoyl-coenzyme A	1262.32500	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriaconta-16,19,22,25,28,31-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	OVNZLBLXWFFQEJ-HLDRNNPKSA-N	(R)-3-hydroxy-(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-coenzyme A	InChI=1S/C55H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,41-44,48-50,54,63,66-67H,4,7,10,13,16,19,22-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t43-,44-,48-,49-,50+,54-/m1/s1	(R)-3-hydroxy-(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C55H90N7O18P3S		chebi:15456	chebi:51006	chebi:20060	chebi:61910		formula	C55H90N7O18P3S
chebi:74646				2-methylthio-N(6)-dimethylallyladenine 5'-monophosphate		N-(3-methylbut-2-en-1-yl)-2-(methylsulfanyl)adenosine 5'-(dihydrogen phosphate)	C16H24N5O7PS	2-methylthio-N(6)-dimethylallyl 5'-adenylic acid	2-methylthio-N(6)-(Delta(2)-isopentenyl)-5'-adenylic acid	InChI=1S/C16H24N5O7PS/c1-8(2)4-5-17-13-10-14(20-16(19-13)30-3)21(7-18-10)15-12(23)11(22)9(28-15)6-27-29(24,25)26/h4,7,9,11-12,15,22-23H,5-6H2,1-3H3,(H,17,19,20)(H2,24,25,26)/t9-,11-,12-,15-/m1/s1	XBXAAXAANNIENQ-SDBHATRESA-N	461.43000	2-methylthio-N(6)-(Delta(2)-isopentenyl)adenosine 5'-monophosphate	CSc1nc(NCC=C(C)C)c2ncn([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1		chebi:35683	chebi:37021		formula	C16H24N5O7PS
chebi:130448				4-(dimethylamino)-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-28(36-34(41)12-9-19-37(3)4)15-18-32(31)44-33(25)23-38(5)22-27-13-16-30(17-14-27)43-29-10-7-6-8-11-29/h6-8,10-11,13-18,20,25-26,33,40H,9,12,19,21-24H2,1-5H3,(H,36,41)/t25-,26-,33+/m0/s1	C35H46N4O5	602.765	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H](C)CO	JBTWBXKZNZMQHX-RROHFTNDSA-N		chebi:35618		lincs	LSM-41997;	;formula	C35H46N4O5
chebi:63631		chebi:9633		topiramate		tipiramate	2,3:4,5-bis-O-(1-methylethylidene)-beta-D-fructopyranose sulfamate	KJADKKWYZYXHBB-XBWDGYHZSA-N	topiramato	McN-4853	C12H21NO8S	topiramate	InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1	339.36200	tipiramato	Topamax	topiramatum	RWJ-17021	2,3:4,5-di-O-isopropylidene-beta-D-fructopyranose sulfamate	CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1	TPM	Topiramate				wikipedia	Topiramate;	;lincs	LSM-5435;	;kegg	C07502	D00537;	;pdbechem	TOR;	;formula	C12H21NO8S;	;patent	US4513006;	;cas	97240-79-4;	;drugbank	DB00273;	;reaxys	5988957;	;pmid	22249827	22233396
chebi:6429				Leurosidine		C46H58N4O9	CC[C@@]1(O)C[C@H]2C[N@@](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC	Vinrosidine	JXLYSJRDGCGARV-DVOOFMKJSA-N	Leurosidine	810.976	InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42-,43-,44-,45+,46+/m1/s1				cas	15228-71-4;	;kegg	C09218;	;knapsack	C00001743;	;formula	C46H58N4O9
chebi:63059				(2S,3R)-EHNA		C14H23N5O	InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1	(2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol	IOSAAWHGJUZBOG-WDEREUQCSA-N	(S,R)-6-amino-beta-hexyl-alpha-methyl-9H-purine-9-ethanol	CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc12	277.36530				formula	C14H23N5O
chebi:87686				ethyl 4-tert-butylbenzoate		C1=CC(=CC=C1C(C)(C)C)C(OCC)=O	InChI=1S/C13H18O2/c1-5-15-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3	206.281	ethyl 4-(1,1-dimethylethyl)benzoate	ethyl 4-tert-butylbenzoate	LIQWHXBLFOERRD-UHFFFAOYSA-N	4-tert-butylbenzoic acid ethyl ester	C13H18O2		chebi:36054		cas	5406-57-5;	;reaxys	2259514;	;formula	C13H18O2
chebi:129312				(2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C28H36N4O3	NRCNVCSURWCEHF-YPCDYVTLSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)CC4CCCC4)[C@H](C)CO	InChI=1S/C28H36N4O3/c1-20-16-32(21(2)19-33)28(34)25-14-24(9-8-22-10-12-29-13-11-22)15-30-27(25)35-26(20)18-31(3)17-23-6-4-5-7-23/h10-15,20-21,23,26,33H,4-7,16-19H2,1-3H3/t20-,21-,26+/m1/s1	476.611		chebi:35618		lincs	LSM-40863;	;formula	C28H36N4O3
chebi:57787				streptomycin 6-phosphate(1+)		streptomycin 6-phosphate	[2-deoxy-2-(dimethylazaniumyl)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5-trihydroxy-6-(phosphonatooxy)cyclohexane-1,3-diyl]diguanidinium}	662.56190	streptomycin 6-phosphate cation	C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]	InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1	C21H41N7O15P	BWVNOTYEDMJNDA-TWBNDLJKSA-O				formula	C21H41N7O15P
chebi:114448				N-[2-[(cyclohexylamino)-oxomethyl]phenyl]-4-methyl-3-(4-morpholinylsulfonyl)benzamide		C25H31N3O5S	FENKNZGZAAZQMF-UHFFFAOYSA-N	CC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2C(=O)NC3CCCCC3)S(=O)(=O)N4CCOCC4	485.598	InChI=1S/C25H31N3O5S/c1-18-11-12-19(17-23(18)34(31,32)28-13-15-33-16-14-28)24(29)27-22-10-6-5-9-21(22)25(30)26-20-7-3-2-4-8-20/h5-6,9-12,17,20H,2-4,7-8,13-16H2,1H3,(H,26,30)(H,27,29)		chebi:22702		lincs	LSM-25909;	;formula	C25H31N3O5S
chebi:41839				(2R)-3-\{[(4Z)-5,6-diphenyl-6,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-ylidene]amino\}propane-1,2-diol		360.40926	[H]OC([H])([H])[C@]([H])(O[H])C([H])([H])N([H])c1nc([H])nc2n([H])c(-c3c([H])c([H])c([H])c([H])c3[H])c(-c3c([H])c([H])c([H])c([H])c3[H])c12	C21H20N4O2	TWEONIHFGKSPLC-MRXNPFEDSA-N	(2R)-3-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propane-1,2-diol	InChI=1S/C21H20N4O2/c26-12-16(27)11-22-20-18-17(14-7-3-1-4-8-14)19(15-9-5-2-6-10-15)25-21(18)24-13-23-20/h1-10,13,16,26-27H,11-12H2,(H2,22,23,24,25)/t16-/m1/s1	(2R)-3-{[(4Z)-5,6-diphenyl-6,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-ylidene]amino}propane-1,2-diol				pdbechem	DF2;	;formula	C21H20N4O2
chebi:121577				N-(5-methyl-3-isoxazolyl)-2-[(2-propan-2-yl-4-quinazolinyl)thio]acetamide		CC1=CC(=NO1)NC(=O)CSC2=NC(=NC3=CC=CC=C32)C(C)C	MGDZMXRQAZCEAN-UHFFFAOYSA-N	InChI=1S/C17H18N4O2S/c1-10(2)16-18-13-7-5-4-6-12(13)17(20-16)24-9-15(22)19-14-8-11(3)23-21-14/h4-8,10H,9H2,1-3H3,(H,19,21,22)	342.417	C17H18N4O2S				lincs	LSM-33020;	;formula	C17H18N4O2S
chebi:43104		chebi:37705	chebi:43099		alpha-L-gulose		WQZGKKKJIJFFOK-BYIBVSMXSA-N	180.15588	C6H12O6	OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	alpha-L-gulopyranose	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m0/s1		chebi:37704		beilstein	1723627;	;pdbechem	GUP;	;formula	180.15588	C6H12O6
chebi:90983				(20S)-hydroxyvitamin D3		IQEQEOBGZMEDBQ-LBRHRNEPSA-N	C1[C@]2([C@](/C(=C/C=C/3\\C(CC[C@@H](C3)O)=C)/CC1)(CC[C@@]2([C@](C)(CCCC(C)C)O)[H])[H])C	400.638	20S-hydroxycholecalciferol	InChI=1S/C27H44O2/c1-19(2)8-6-17-27(5,29)25-15-14-24-21(9-7-16-26(24,25)4)11-12-22-18-23(28)13-10-20(22)3/h11-12,19,23-25,28-29H,3,6-10,13-18H2,1-2,4-5H3/b21-11+,22-12-/t23-,24-,25-,26-,27-/m0/s1	(3S,5Z,7E)-9,10-secocholesta-5,7,10-triene-3,20-diol	C27H44O2				reaxys	20673695;	;formula	C27H44O2;	;pmid	26970587	26367019	25727742	26433048	26976974	23295467
chebi:127172				2-[(3R,6aR,8R,10aR)-1-[(2,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		C27H32F2N2O4	486.552	C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=C(C=CC(=C3)F)F)O)O[C@H]1CC(=O)N4CCC5=CC=CC=C5C4	OFDCMTXAJHTHOC-YUEVXQQWSA-N	InChI=1S/C27H32F2N2O4/c28-21-5-7-24(29)20(11-21)14-31-15-22(32)16-34-17-26-25(31)8-6-23(35-26)12-27(33)30-10-9-18-3-1-2-4-19(18)13-30/h1-5,7,11,22-23,25-26,32H,6,8-10,12-17H2/t22-,23-,25-,26+/m1/s1				lincs	LSM-38733;	;formula	C27H32F2N2O4
chebi:100502				LSM-11876		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CSC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	C30H35N3O5S2	581.749	XFTZCOPLMXQWPM-PBDKAQRYSA-N	InChI=1S/C30H35N3O5S2/c1-20-15-33(21(2)17-34)30(35)29-28(25-11-7-8-12-26(25)32(29)4)24-10-6-5-9-22(24)18-38-27(20)16-31(3)40(36,37)23-13-14-39-19-23/h5-14,19-21,27,34H,15-18H2,1-4H3/t20-,21+,27-/m1/s1		chebi:46867		lincs	LSM-11876;	;formula	C30H35N3O5S2
chebi:42441				(7S)-6-formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid		C10H10N4O3S	BCPHJDLBOJMWOD-VIFPVBQESA-N	InChI=1S/C10H10N4O3S/c1-14-3-7(12-13-14)9-6(4-15)2-11-8(5-18-9)10(16)17/h2-5,9,11H,1H3,(H,16,17)/t9-/m0/s1	266.27756	(7S)-6-formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid	[H]OC(=O)C1=C([H])S[C@]([H])(c2nnn(c2[H])C([H])([H])[H])C(C([H])=O)=C([H])N1[H]	(7R)-6-FORMYL-7-(1-METHYL-1H-1,2,3-TRIAZOL-4-YL)-4,7-DIHYDRO-1,4-THIAZEPINE-3-CARBOXYLIC ACID		chebi:48895		pdbechem	FDT;	;formula	C10H10N4O3S
chebi:62752				(+)-alpha-longipinene		InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13-,15+/m1/s1	(+)-alpha-longipinene	[H][C@@]12CC=C(C)[C@@]3([H])[C@]1([H])C(C)(C)CCC[C@@]23C	204.35110	HICYDYJTCDBHMZ-COMQUAJESA-N	C15H24	(1R,2S,7R,8R)-2,6,6,9-tetramethyltricyclo[5.4.0.0(2,8)]undec-9-ene	alpha-longipinene		chebi:62753		reaxys	5329979;	;formula	C15H24;	;pmid	20431243	18493792	15310829
chebi:98689				2-[(1R,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		CRNISVWSFUFTQR-GUSOMZPTSA-N	COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	556.605	InChI=1S/C28H29FN2O7S/c1-36-24-5-3-2-4-17(24)15-30-27(33)14-20-13-23-22-12-19(8-11-25(22)38-28(23)26(16-32)37-20)31-39(34,35)21-9-6-18(29)7-10-21/h2-12,20,23,26,28,31-32H,13-16H2,1H3,(H,30,33)/t20-,23-,26-,28+/m1/s1	C28H29FN2O7S		chebi:35358		lincs	LSM-10068;	;formula	C28H29FN2O7S
chebi:114168				N-[[(4S,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide		MKFDRGBJPDLEFY-XGHQBKJUSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO	InChI=1S/C22H29BrN2O6S2/c1-15-5-8-19(9-6-15)32(27,28)24(4)13-21-16(2)12-25(17(3)14-26)33(29,30)22-10-7-18(23)11-20(22)31-21/h5-11,16-17,21,26H,12-14H2,1-4H3/t16-,17-,21+/m0/s1	C22H29BrN2O6S2	561.512		chebi:35358		lincs	LSM-25599;	;formula	C22H29BrN2O6S2
chebi:132714				ethyl trans-caffeate		(E)-ethyl caffeate	C11H12O4	C=1(C=CC(=C(C1)O)O)/C=C/C(OCC)=O	(E)-ethyl 3-(3,4-dihydroxyphenyl)acrylate	208.211	ethyl caffeate	ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	ethyl 3,4-dihydroxycinnamate	ethyl (2E)-3-(3,4-dihydroxyphenyl)acrylate	WDKYDMULARNCIS-GQCTYLIASA-N	InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+	(E)-ethyl 3,4-dihydroxycinnamate		chebi:65331	chebi:23990		wikipedia	Ethyl_caffeate;	;pubchem	5317238;	;formula	C11H12O4;	;cas	102-37-4;	;pmid	7334427	16041399	23050660	19813225	24892518;	;reaxys	2106401
chebi:99598				N-[(5R,6R,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C21H33N3O7S	ALCDIEWMKTXBKO-VCBZYWHSSA-N	InChI=1S/C21H33N3O7S/c1-14-10-24(20(25)13-29-4)15(2)12-31-18-9-16(22-32(6,27)28)7-8-17(18)21(26)23(3)11-19(14)30-5/h7-9,14-15,19,22H,10-13H2,1-6H3/t14-,15+,19+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	471.570		chebi:24995		lincs	LSM-10977;	;formula	C21H33N3O7S
chebi:126993				N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		InChI=1S/C43H53N5O6/c1-30-26-48(31(2)29-49)43(52)25-33-24-34(45-41(50)16-8-5-9-17-42(51)46-38-15-11-10-14-37(38)44)20-23-39(33)54-40(30)28-47(3)27-32-18-21-36(22-19-32)53-35-12-6-4-7-13-35/h4,6-7,10-15,18-24,30-31,40,49H,5,8-9,16-17,25-29,44H2,1-3H3,(H,45,50)(H,46,51)/t30-,31-,40-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO	C43H53N5O6	735.912	FIGGLCUVZRSRTI-KTTQJHDCSA-N		chebi:35618		lincs	LSM-38556;	;formula	C43H53N5O6
chebi:47890				methyl prednisolone-16alpha-carboxylate		methyl (11beta,16alpha)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate	methyl 11beta,17alpha,21-trihydroxy-1,4-pregnadiene-3,20-dione-16-carboxylic acid	methyl 11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16alpha-carboxylate	InChI=1S/C23H30O7/c1-21-7-6-13(25)8-12(21)4-5-14-15-9-16(20(28)30-3)23(29,18(27)11-24)22(15,2)10-17(26)19(14)21/h6-8,14-17,19,24,26,29H,4-5,9-11H2,1-3H3/t14-,15-,16-,17-,19+,21-,22-,23-/m0/s1	C23H30O7	16alpha-methoxycarbonylprednisolone	SNIXVWCOGOOOGH-UAHQIDPDSA-N	418.48010	[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@@H](C(=O)OC)[C@]1(O)C(=O)CO		chebi:47886		beilstein	4213580;	;cas	111802-47-2;	;formula	C23H30O7
chebi:61695		chebi:73594		L-prolylglycine		PG	C([C@H]1NCCC1)(=O)NCC(O)=O	C7H12N2O3	P-G	Pro-Gly	RNKSNIBMTUYWSH-YFKPBYRVSA-N	InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1	172.182	L-Pro-Gly	L-prolinylglycine	L-prolylglycine	Prolylglycine		chebi:46761		cas	2578-57-6;	;hmdb	HMDB11178;	;formula	C7H12N2O3	172.182;	;beilstein	83366;	;pmid	10219662	27017332	3782411;	;metacyc	CPD0-2182
chebi:71246				(R,R)-asenapine maleate		401.84000	(3aR,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-2-ium (2Z)-3-prop-2-enoate	C21H20ClNO5	OC(=O)\\C=C/C(O)=O.[H][C@@]12CN(C)C[C@@]1([H])c1cc(Cl)ccc1Oc1ccccc21	GMDCDXMAFMEDAG-TXUHOWFZSA-N	InChI=1S/C17H16ClNO.C4H4O4/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;5-3(6)1-2-4(7)8/h2-8,14-15H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15-;/m0./s1	(3aR,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole (2Z)-but-2-enedioate				formula	C21H20ClNO5
chebi:72868				DiHETE		dihydroxyeicosatetraenoic acid	C20H32O4	dihydroxyeicosatetraenoic acids	dihydroxyicosatetraenoic acid	336.46570	dihydroxyicosatetraenoic acids		chebi:15904	chebi:23899	chebi:24654	chebi:26208	chebi:35972		formula	C20H32O4
chebi:129665				(1S)-N1'-(1,3-benzodioxol-5-yl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide		573.573	MKCVBDBEIVTPQG-HSZRJFAPSA-N	C30H28FN5O6	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)C(=O)NC5=CC6=C(C=C5)OCO6)C(=O)NC7=CC=C(C=C7)F)CO	InChI=1S/C30H28FN5O6/c1-40-20-7-8-21-22(11-20)34-27-23(12-37)36(29(39)32-18-4-2-17(31)3-5-18)15-30(26(21)27)13-35(14-30)28(38)33-19-6-9-24-25(10-19)42-16-41-24/h2-11,23,34,37H,12-16H2,1H3,(H,32,39)(H,33,38)/t23-/m1/s1				lincs	LSM-41216;	;formula	C30H28FN5O6
chebi:52207				5,10,15,20-tetraborylporphyrin		5,10,15,20-tetraborylporphine	C20H18B4N4	InChI=1S/C20H18B4N4/c21-17-9-1-2-10(25-9)18(22)12-5-6-14(27-12)20(24)16-8-7-15(28-16)19(23)13-4-3-11(17)26-13/h1-8,25,28H,21-24H2/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+	357.62800	5,10,15,20-tetrakis(boranyl)porphyrin	Bc1c2ccc(n2)c(B)c2ccc([nH]2)c(B)c2ccc(n2)c(B)c2ccc1[nH]2	RUWTXHJKNBHTIS-OTHQCIQNSA-N				formula	C20H18B4N4
chebi:50213				pizotifen malate		C23H27NO5S	429.52900	4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidine 2-hydroxybutanedioate	OC(CC(O)=O)C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2sccc12	IWAWCPZVTXCFKD-UHFFFAOYSA-N	Sandomigran	Pizotyline malate	InChI=1S/C19H21NS.C4H6O5/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-2(4(8)9)1-3(6)7/h2-5,10,13H,6-9,11-12H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)	Pizotifen hydrogen malate				cas	5189-11-7;	;kegg	D08397;	;pmid	20884459	22002332;	;formula	C23H27NO5S;	;reaxys	6763530
chebi:16780		chebi:12433	chebi:21473	chebi:7092		N-(6-aminohexanoyl)-6-aminohexanoate		243.32270	InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)/p-1	6-[(6-aminohexanoyl)amino]hexanoate	C12H23N2O3	NCCCCCC(=O)NCCCCCC([O-])=O	IWENLYKHSZCPRD-UHFFFAOYSA-M	6-(6-aminohexanamido)hexanoate	N-(6-Aminohexanoyl)-6-aminohexanoate		chebi:29067		kegg	C01255;	;formula	C12H23N2O3
chebi:63639				tetrasulfocyanine		TSC	C32H35N2Na3O12S4	HAFZTWYRKGACLU-UHFFFAOYSA-K	[Na+].[Na+].[Na+].CC(\\C=C\\C=C1\\N(CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=C/C=C/C1=[N+](CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O	trisodium 2-{(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)-1,3-dihydro-2H-indol-2-ylidene]-4-methylhepta-1,3,5-trien-1-yl}-3,3-dimethyl-1-(2-sulfonatoethyl)-3H-indolium-5-sulfonate	InChI=1S/C32H38N2O12S4.3Na/c1-22(8-6-10-29-31(2,3)25-20-23(49(41,42)43)12-14-27(25)33(29)16-18-47(35,36)37)9-7-11-30-32(4,5)26-21-24(50(44,45)46)13-15-28(26)34(30)17-19-48(38,39)40;;;/h6-15,20-21H,16-19H2,1-5H3,(H3-,35,36,37,38,39,40,41,42,43,44,45,46);;;/q;3*+1/p-3	836.85600				patent	EP2289562;	;pmid	17329818	20003891	18241888;	;formula	C32H35N2Na3O12S4
chebi:106392				(2R)-2-[(4S,5S)-4-methyl-8-(4-methylphenyl)-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C27H34N4O4S/c1-19-5-7-23(8-6-19)24-9-10-27-25(11-24)35-26(16-30(4)15-22-12-28-18-29-13-22)20(2)14-31(21(3)17-32)36(27,33)34/h5-13,18,20-21,26,32H,14-17H2,1-4H3/t20-,21+,26+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)CC4=CN=CN=C4)[C@H](C)CO	510.650	C27H34N4O4S	HHBQEZHNSWTNJC-LZCXECNNSA-N				lincs	LSM-17751;	;formula	C27H34N4O4S
chebi:125066				(1R,5S)-3-(1,3-benzodioxol-5-ylmethyl)-7-[4-(2-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=CC6=C(C=C5)OCO6	InChI=1S/C26H26N2O2/c1-17-4-2-3-5-21(17)19-7-9-20(10-8-19)26-22-14-28(15-23(26)27-22)13-18-6-11-24-25(12-18)30-16-29-24/h2-12,22-23,26-27H,13-16H2,1H3/t22-,23+,26?	398.498	LAGLNKQLGINVOX-XZQOPNAISA-N	C26H26N2O2				lincs	LSM-36528;	;formula	C26H26N2O2
chebi:69200				Isopropylidene derivative of sappanol		344.35850	InChI=1S/C19H20O6/c1-18(2)24-17-13-5-4-12(20)8-16(13)23-10-19(17,25-18)9-11-3-6-14(21)15(22)7-11/h3-8,17,20-22H,9-10H2,1-2H3/t17-,19+/m0/s1	RLPKXRROWWXWLU-PKOBYXMFSA-N	C19H20O6	4-[[(3aR,9bS)-7-hydroxy-2,2-dimethyl-4,9b-dihydro-[1,3]dioxolo[4,5-c]chromen-3a-yl]methyl]benzene-1,2-diol	[H][C@@]12OC(C)(C)O[C@@]1(COc1cc(O)ccc21)Cc1ccc(O)c(O)c1				pmid	21800859;	;formula	C19H20O6
chebi:59248				sulcofuronate		[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1	521.17800	MKUMTCOTMQPYTQ-UHFFFAOYSA-M	sulcofuron anion	InChI=1S/C19H12Cl4N2O5S/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12/h1-9H,(H2,24,25,26)(H,27,28,29)/p-1	C19H11Cl4N2O5S	5-chloro-2-(4-chloro-2-{[(3,4-dichlorophenyl)carbamoyl]amino}phenoxy)benzene-1-sulfonate		chebi:33554		formula	C19H11Cl4N2O5S
chebi:80417				Okenone		C41H54O2	COC(C)(C)CCC(=O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\c1ccc(C)c(C)c1C	578.86630	FSQZIFSGNDUYRQ-TYKRLFMMSA-N	InChI=1S/C41H54O2/c1-31(19-14-21-33(3)23-16-24-36(6)40(42)29-30-41(9,10)43-11)17-12-13-18-32(2)20-15-22-34(4)25-27-39-28-26-35(5)37(7)38(39)8/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,27-25+,31-17+,32-18+,33-21+,34-22+,36-24+				kegg	C16280;	;formula	C41H54O2
chebi:122412				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		389.446	C1COCCC1C(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC=NC=C3	InChI=1S/C20H27N3O5/c24-13-18-17(23-20(26)15-5-9-27-10-6-15)2-1-16(28-18)11-19(25)22-12-14-3-7-21-8-4-14/h1-4,7-8,15-18,24H,5-6,9-13H2,(H,22,25)(H,23,26)/t16-,17-,18+/m1/s1	ZNNAKNJWDLOPKK-KURKYZTESA-N	C20H27N3O5				lincs	LSM-33855;	;formula	C20H27N3O5
chebi:109981				LSM-21408		455.523	C25H30FN3O4	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@@H](C)CO	InChI=1S/C25H30FN3O4/c1-5-7-18-10-21-23(27-12-18)33-22(16(2)13-29(25(21)32)17(3)15-30)14-28(4)24(31)19-8-6-9-20(26)11-19/h5-12,16-17,22,30H,13-15H2,1-4H3/t16-,17-,22-/m0/s1	OYMACNCEHZXLLK-HOIFWPIMSA-N				lincs	LSM-21408;	;formula	C25H30FN3O4
chebi:92571				2-(4-chlorophenyl)-5-(prop-2-enylamino)-4-oxazolecarbonitrile		ABKPQYWVTSGYSD-UHFFFAOYSA-N	C=CCNC1=C(N=C(O1)C2=CC=C(C=C2)Cl)C#N	InChI=1S/C13H10ClN3O/c1-2-7-16-13-11(8-15)17-12(18-13)9-3-5-10(14)6-4-9/h2-6,16H,1,7H2	259.691	C13H10ClN3O				lincs	LSM-2717;	;formula	C13H10ClN3O
chebi:121992				2-(4-chlorophenyl)-5-(methylamino)-4-oxazolecarbonitrile		233.654	InChI=1S/C11H8ClN3O/c1-14-11-9(6-13)15-10(16-11)7-2-4-8(12)5-3-7/h2-5,14H,1H3	CNC1=C(N=C(O1)C2=CC=C(C=C2)Cl)C#N	FOBQPWQGVDGQBL-UHFFFAOYSA-N	C11H8ClN3O				lincs	LSM-33435;	;formula	C11H8ClN3O
chebi:111354				1-(1,3-benzoxazol-2-yl)-N-[(4-ethylphenyl)methyl]-3-piperidinecarboxamide		C22H25N3O2	CCDNBVPVBLTBBG-UHFFFAOYSA-N	363.454	CCC1=CC=C(C=C1)CNC(=O)C2CCCN(C2)C3=NC4=CC=CC=C4O3	InChI=1S/C22H25N3O2/c1-2-16-9-11-17(12-10-16)14-23-21(26)18-6-5-13-25(15-18)22-24-19-7-3-4-8-20(19)27-22/h3-4,7-12,18H,2,5-6,13-15H2,1H3,(H,23,26)				lincs	LSM-22810;	;formula	C22H25N3O2
chebi:111660				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		XNWPWURMKBHVTJ-RYTUXRKISA-N	C31H38F3N5O5	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	617.660	InChI=1S/C31H38F3N5O5/c1-18-14-39(19(2)17-40)28(41)13-23-12-25(35-30(42)36-29-20(3)37-44-21(29)4)10-11-26(23)43-27(18)16-38(5)15-22-6-8-24(9-7-22)31(32,33)34/h6-12,18-19,27,40H,13-17H2,1-5H3,(H2,35,36,42)/t18-,19+,27+/m1/s1				lincs	LSM-23074;	;formula	C31H38F3N5O5
chebi:114142				4-[[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		OEKKMSVCCRMVHL-SEXOINJZSA-N	InChI=1S/C30H35N3O6/c1-19-15-33(20(2)18-34)29(35)26-13-24(23-6-5-7-25(12-23)38-4)14-31-28(26)39-27(19)17-32(3)16-21-8-10-22(11-9-21)30(36)37/h5-14,19-20,27,34H,15-18H2,1-4H3,(H,36,37)/t19-,20-,27-/m1/s1	533.617	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	C30H35N3O6				lincs	LSM-25573;	;formula	C30H35N3O6
chebi:5500				Glycyl amino acid		NCC(=O)N[C@@H]([*])C(O)=O	C4H7N2O3R	131.110	Glycyl amino acid				kegg	C02546;	;formula	C4H7N2O3R
chebi:127205				1-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		IIFWPLPYOKXIHM-IZVMNLJQSA-N	InChI=1S/C30H34F3N3O5S/c1-19-5-7-22(8-6-19)23-9-14-28-26(15-23)41-27(20(2)16-36(21(3)18-37)42(28,39)40)17-35(4)29(38)34-25-12-10-24(11-13-25)30(31,32)33/h5-15,20-21,27,37H,16-18H2,1-4H3,(H,34,38)/t20-,21-,27-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	605.670	C30H34F3N3O5S				lincs	LSM-38765;	;formula	C30H34F3N3O5S
chebi:57258		chebi:59548		2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-)		2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-monophosphate(2-)	N-[2-amino-5-(formylamino)-6-oxo-1,6-dihydropyrimidin-4-yl]-5-O-phosphonato-beta-D-ribofuranosylamine	InChI=1S/C10H16N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,12,16)(H2,20,21,22)(H4,11,13,14,15,19)/p-2/t3-,5-,6-,9-/m1/s1	2-amino-5-formylamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-monophosphate(2-)	[H]C(=O)Nc1c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)nc(N)[nH]c1=O	2-amino-5-formylamino-6-(1-D-ribosylamino)-4(3H)-pyrimidinone 5'-phosphate(2-)	VKMYTDDVUBGBDH-UUOKFMHZSA-L	C10H14N5O9P	2-amino-5-formylamino-6-ribosylamino-4(3H)-pyrimidinone 5'-monophosphate(2-)	N-(2-amino-5-formamido-6-oxo-1,6-dihydropyrimidin-4-yl)-5-O-phosphonato-beta-D-ribofuranosylamine	379.22000	FAPy	1-deoxy-1-[(2-amino-5-formamido-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-beta-D-ribofuranose 5-phosphate	2-amino-5-formylamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one	2-amino-5-formylamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate(2-)		chebi:24079		pmid	19309161;	;formula	C10H14N5O9P	379.22000
chebi:124709				N-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C22H35N3O5S	LKTOUOMEFKMKTF-VWKPWSFCSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3CC3)[C@@H](C)CO	453.597	InChI=1S/C22H35N3O5S/c1-15-11-25(16(2)14-26)22(27)10-18-9-19(23-31(4,28)29)7-8-20(18)30-21(15)13-24(3)12-17-5-6-17/h7-9,15-17,21,23,26H,5-6,10-14H2,1-4H3/t15-,16+,21-/m1/s1		chebi:35358		lincs	LSM-36151;	;formula	C22H35N3O5S
chebi:96563				1-[[(4S,5R)-8-[(3R)-3-hydroxybut-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propan-2-ylurea		481.607	VEFOSOMUCSIFLK-OOSNJVJTSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@@H](C)O)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	InChI=1S/C23H35N3O6S/c1-15(2)24-23(29)25(6)13-21-16(3)12-26(17(4)14-27)33(30,31)22-10-9-19(8-7-18(5)28)11-20(22)32-21/h9-11,15-18,21,27-28H,12-14H2,1-6H3,(H,24,29)/t16-,17+,18+,21-/m0/s1	C23H35N3O6S		chebi:35618		lincs	LSM-7942;	;formula	C23H35N3O6S
chebi:28806		chebi:41998	chebi:43389	chebi:19250	chebi:837	chebi:43315	chebi:43377	chebi:43384	chebi:44500		2'-deoxyinosine-5'-monophosphate		dIMP	9-(2-Deoxy-5-O-phosphono-beta-delta-erythro-pentofuranosyl)-9H-purin-6-ol	2'-Deoxyinosine 5'-monophosphate	C10H13N4O7P	Deoxyinosine monophosphate	2'-deoxy-5'-inosinic acid	InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1	[(2R,3S,4R,5R)-3-hydroxy-5-(6-hydroxy-9H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate	C1(=O)NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)C3	332.207	9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol	2'-Deoxyinosine 5'-phosphate	PHNGFPPXDJJADG-RRKCRQDMSA-N	2'-Deoxyinosine 5'-monophosphoric acid		chebi:36993		wikipedia	Deoxyinosine_monophosphate;	;pdbechem	DI;	;kegg	C06196;	;hmdb	HMDB06555;	;formula	C10H13N4O7P	332.207;	;cas	3393-18-8;	;metacyc	DIMP;	;pmid	98523	23385455	22817898	10684927	20542141;	;reaxys	583139
chebi:107260				N-(5,6-dimethyl-1-benzimidazolyl)-1-(5-nitro-2-furanyl)methanimine		CC1=CC2=C(C=C1C)N(C=N2)N=CC3=CC=C(O3)[N+](=O)[O-]	284.271	C14H12N4O3	InChI=1S/C14H12N4O3/c1-9-5-12-13(6-10(9)2)17(8-15-12)16-7-11-3-4-14(21-11)18(19)20/h3-8H,1-2H3	SNJJEQAHOQSQCU-UHFFFAOYSA-N				lincs	LSM-18614;	;formula	C14H12N4O3
chebi:94993				5-[[5-bromo-2-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one		HXNBAOLVPAWYLT-UHFFFAOYSA-N	485.215	C17H11Br2NO2S2	C1=CC=C(C(=C1)COC2=C(C=C(C=C2)Br)C=C3C(=O)NC(=S)S3)Br	InChI=1S/C17H11Br2NO2S2/c18-12-5-6-14(22-9-10-3-1-2-4-13(10)19)11(7-12)8-15-16(21)20-17(23)24-15/h1-8H,9H2,(H,20,21,23)		chebi:35618		lincs	LSM-6217;	;formula	C17H11Br2NO2S2
chebi:100020				2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		C23H27N3O4	GWEQQAXOIQTOQH-CZGNIMDHSA-N	409.479	InChI=1S/C23H27N3O4/c1-16(17-7-3-2-4-8-17)25-23(29)14-19-10-11-20(21(15-27)30-19)26-22(28)13-18-9-5-6-12-24-18/h2-12,16,19-21,27H,13-15H2,1H3,(H,25,29)(H,26,28)/t16-,19+,20-,21-/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)CC3=CC=CC=N3				lincs	LSM-11399;	;formula	C23H27N3O4
chebi:132372				triptocallic acid C		(3R,4aR,4bS,6aR,6bS,9S,10aR,11aR,12aS,12bR,14aS)-9-hydroxy-3,4b,6a,10,10,12b,14a-heptamethylicosahydro-2H-piceno[4a,5-b]oxirene-3-carboxylic acid	C1[C@H](O)C([C@@]23[C@](C1)([H])[C@]4([C@](C[C@H]3O2)([C@@]5([C@@](CC4)([C@]6([C@@](CC[C@](C6)(C(O)=O)C)(C)CC5)[H])C)C)[H])C)(C)C	ICXWWEDNOSYVIP-FOACAYPJSA-N	C30H48O4	InChI=1S/C30H48O4/c1-24(2)21(31)9-8-18-27(5)13-15-29(7)20-17-26(4,23(32)33)11-10-25(20,3)12-14-28(29,6)19(27)16-22-30(18,24)34-22/h18-22,31H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,25+,26+,27-,28+,29-,30-/m0/s1	472.701	(+)-Triptocallic acid C		chebi:35868	chebi:23931		cas	201534-08-9;	;knapsack	C00037952;	;formula	C30H48O4;	;reaxys	8527236
chebi:103705				(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		525.724	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	OPCOPDBCCFUTHV-FJRSXGRASA-N	C31H47N3O4	InChI=1S/C31H47N3O4/c1-23-19-34(24(2)22-35)31(36)28-18-27(32(4)5)15-16-29(28)38-25(3)12-10-11-17-37-30(23)21-33(6)20-26-13-8-7-9-14-26/h7-9,13-16,18,23-25,30,35H,10-12,17,19-22H2,1-6H3/t23-,24+,25-,30-/m1/s1		chebi:24995		lincs	LSM-15049;	;formula	C31H47N3O4
chebi:25959				phenanthrene oxide		C14H10O		chebi:37410		formula	C14H10O
chebi:89847				3-Methylsuberic acid		CC(CCCCC(=O)O)CC(=O)O	InChI=1S/C9H16O4/c1-7(6-9(12)13)4-2-3-5-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)	188.221	QIOYMVALOOEDDF-UHFFFAOYSA-N	3-methyloctanedioic acid	C9H16O4		chebi:35819		hmdb	HMDB59783;	;pmid	2338430;	;formula	C9H16O4
chebi:39080				linkable vandetanib analogue		PPTAONFDHQEUMZ-UHFFFAOYSA-N	7-(4-aminobutoxy)-N-(4-bromo-2-fluorophenyl)-6-methoxyquinazolin-4-amine	COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCCCN	C19H20BrFN4O2	InChI=1S/C19H20BrFN4O2/c1-26-17-9-13-16(10-18(17)27-7-3-2-6-22)23-11-24-19(13)25-15-5-4-12(20)8-14(15)21/h4-5,8-11H,2-3,6-7,22H2,1H3,(H,23,24,25)	435.29026		chebi:35618		formula	C19H20BrFN4O2
chebi:102199				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		InChI=1S/C30H38N4O5S/c1-21-9-12-26(13-10-21)40(36,37)32-24-11-14-27-28(16-24)39-20-23(3)34(18-25-8-6-7-15-31-25)17-22(2)29(38-5)19-33(4)30(27)35/h6-16,22-23,29,32H,17-20H2,1-5H3/t22-,23-,29-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=N4	VIFLTFBPRKOVBZ-VDWGHMIBSA-N	C30H38N4O5S	566.714		chebi:24995		lincs	LSM-13557;	;formula	C30H38N4O5S
chebi:9508				Thalassemine		298.234	InChI=1S/C8H19N4O6P/c1-12(2)6(7(13)14)5-18-19(15,16)17-4-3-11-8(9)10/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H4,9,10,11)/t6-/m0/s1	L-Thalassemine	Thalassemine	CN(C)[C@@H](COP(O)(=O)OCCNC(N)=N)C(O)=O	C8H19N4O6P	FRAIHXIYAIPKII-LURJTMIESA-N		chebi:83822		cas	40524-74-1;	;kegg	C01961;	;formula	C8H19N4O6P
chebi:36234		chebi:13960	chebi:23093	chebi:57884		chenodeoxycholate		RUDATBOHQWOJDD-BSWAIDMHSA-M	chenodeoxycholate(1-)	chenodeoxycholate	C24H39O4	3alpha,7alpha-dihydroxy-5beta-cholan-24-oate	chenodeoxycholate anion	391.56406	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1		chebi:36235	chebi:131878		beilstein	3703074;	;formula	C24H39O4	391.56406
chebi:120774				N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-phenyl-2-furancarboxamide		C22H18N2O3	GVLPPLYACLUDJH-UHFFFAOYSA-N	CC1=CC2=C(C=C1)C=C(C(=O)N2)CN(C3=CC=CC=C3)C(=O)C4=CC=CO4	358.391	InChI=1S/C22H18N2O3/c1-15-9-10-16-13-17(21(25)23-19(16)12-15)14-24(18-6-3-2-4-7-18)22(26)20-8-5-11-27-20/h2-13H,14H2,1H3,(H,23,25)				lincs	LSM-32216;	;formula	C22H18N2O3
chebi:104171				N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-ethyl-1-piperazinyl)acetamide		C17H23N3O4	CCN1CCN(CC1)CC(=O)NC2=CC3=C(C=C2C(=O)C)OCO3	InChI=1S/C17H23N3O4/c1-3-19-4-6-20(7-5-19)10-17(22)18-14-9-16-15(23-11-24-16)8-13(14)12(2)21/h8-9H,3-7,10-11H2,1-2H3,(H,18,22)	333.383	UBQKKSHJVHJOAL-UHFFFAOYSA-N		chebi:22475		lincs	LSM-15535;	;formula	C17H23N3O4
chebi:63336				paratose				chebi:23703		formula	
chebi:126225				(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-8-(4-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		JKHLNYMUPUVSIB-FTRWYGJKSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@H]1CNC)[C@@H](C)CO	383.485	C22H29N3O3	InChI=1S/C22H29N3O3/c1-14-5-7-17(8-6-14)18-9-19-21(24-10-18)28-20(11-23-4)15(2)12-25(22(19)27)16(3)13-26/h5-10,15-16,20,23,26H,11-13H2,1-4H3/t15-,16-,20-/m0/s1				lincs	LSM-37792;	;formula	C22H29N3O3
chebi:37606				octadecene		C18H36	octadecene		chebi:32878		formula	C18H36
chebi:55425				salicylaldehyde imines				chebi:33271		
chebi:59733				amidotrizoic acid dihydrate		649.94410	2,4,6-triiodo-3,5-diacetamidobenzoic acid dihydrate	diatrizoic acid	3,5-diacetamido-2,4,6-triiodobenzoic acid dihydrate	InChI=1S/C11H9I3N2O4.2H2O/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);2*1H2	3,5-diacetamido-2,4,6-triiodobenzoic acid--water (1/2)	amidotrizoic acid	C11H13I3N2O6	O.O.CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I	JHQKUXXJPHSPOL-UHFFFAOYSA-N	3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid dihydrate				cas	50978-11-5;	;drugbank	DB00271;	;formula	C11H13I3N2O6
chebi:103859				1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpyridin-1-ium		C26H40NO	PDJZSOPTHHVYSX-UHFFFAOYSA-N	InChI=1S/C26H40NO/c1-8-25(4,5)22-14-15-24(23(19-22)26(6,7)9-2)28-18-11-10-16-27-17-12-13-21(3)20-27/h12-15,17,19-20H,8-11,16,18H2,1-7H3/q+1	382.603	CCC(C)(C)C1=CC(=C(C=C1)OCCCC[N+]2=CC=CC(=C2)C)C(C)(C)CC				lincs	LSM-15210;	;formula	C26H40NO
chebi:65809				drummondin D		C28H32O8	(+)-drummondin D	2-acetyl-6-[(8-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-6-yl)methyl]-3,5-dihydroxy-4-methyl-4-(3-methylbut-2-en-1-yl)cyclohexa-2,5-dien-1-one	496.54890	VQJQJCKVOGLTOH-UHFFFAOYSA-N	CC(C)=CCC1(C)C(O)=C(Cc2c(O)c3C=CC(C)(C)Oc3c(C(C)=O)c2O)C(=O)C(C(C)=O)=C1O	InChI=1S/C28H32O8/c1-13(2)8-11-28(7)25(34)18(23(33)20(15(4)30)26(28)35)12-17-21(31)16-9-10-27(5,6)36-24(16)19(14(3)29)22(17)32/h8-10,31-32,34-35H,11-12H2,1-7H3		chebi:51867	chebi:51689	chebi:76224	chebi:33823		cas	138169-52-5;	;pmid	1800634;	;formula	C28H32O8
chebi:86538				2,3-diacetoxypropioveratrone		3-(3,4-dimethoxyphenyl)-3-oxopropane-1,2-diyl diacetate	InChI=1S/C15H18O7/c1-9(16)21-8-14(22-10(2)17)15(18)11-5-6-12(19-3)13(7-11)20-4/h5-7,14H,8H2,1-4H3	CCCJAULJBXHHEV-UHFFFAOYSA-N	C15H18O7	COc1ccc(cc1OC)C(=O)C(COC(C)=O)OC(C)=O	310.29920		chebi:47622	chebi:76224	chebi:51681		formula	C15H18O7
chebi:33187				oxomalononitrile		NC-CO-CN	O=C(C#N)C#N	InChI=1S/C3N2O/c4-1-3(6)2-5	oxopropanedinitrile	oxomalononitrile	mesoxalonitrile	C3N2O	80.04498	carbonyl dicyanide	JSGHQDAEHDRLOI-UHFFFAOYSA-N		chebi:18379	chebi:51852		cas	1115-12-4;	;beilstein	1699394;	;gmelin	217598;	;formula	C3N2O
chebi:57877				N-acetyl-D-tryptophanate		DZTHIGRZJZPRDV-GFCCVEGCSA-M	N-acetyl-D-tryptophanate(1-)	N-acetyl-D-tryptophanate	N-acetyl-D-tryptophanate anion	CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O	(2R)-2-acetamido-3-(1H-indol-3-yl)propanoate	C13H13N2O3	245.25390	InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1/t12-/m1/s1		chebi:59876		beilstein	5294452;	;formula	C13H13N2O3
chebi:112092				2-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C28H39N3O5/c1-20-16-31(14-13-22-9-7-6-8-10-22)21(2)18-36-25-12-11-23(29-27(32)19-34-4)15-24(25)28(33)30(3)17-26(20)35-5/h6-12,15,20-21,26H,13-14,16-19H2,1-5H3,(H,29,32)/t20-,21-,26+/m1/s1	YLSSHOUFIJNTGO-YPCDYVTLSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3	C28H39N3O5	497.627		chebi:24995		lincs	LSM-23505;	;formula	C28H39N3O5
chebi:128837				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-chlorophenyl)methyl]acetamide		InChI=1S/C26H30ClF3N2O4/c27-20-6-4-17(5-7-20)12-31-25(34)11-22-8-9-23-24(36-22)16-35-15-21(33)14-32(23)13-18-2-1-3-19(10-18)26(28,29)30/h1-7,10,21-24,33H,8-9,11-16H2,(H,31,34)/t21-,22+,23+,24-/m0/s1	C26H30ClF3N2O4	MKZVTDJRJDFKFH-KEZOAJOQSA-N	526.977	C1C[C@@H]2[C@H](COC[C@H](CN2CC3=CC(=CC=C3)C(F)(F)F)O)O[C@H]1CC(=O)NCC4=CC=C(C=C4)Cl				lincs	LSM-40389;	;formula	C26H30ClF3N2O4
chebi:47519		chebi:6126		ketoconazole		Ketoderm	(+-)-cis-1-acetyl-4-(p-((2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine	Nizoral	Fungarest	rac-1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine	ketoconazol	cis-1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine	Fungoral	531.43048	Panfungol	Ketoisdin	C26H28Cl2N4O4	ketoconazolum	Xolegel	ketoconazole				cas	65277-42-1;	;kegg	D00351;	;hmdb	HMDB12242;	;formula	531.43048	C26H28Cl2N4O4;	;gmelin	1713206;	;drugbank	DB01026;	;beilstein	4303081;	;patent	DE2804096	US4144346
chebi:94145				N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenoxy)acetamide		InChI=1S/C21H14FN3O5/c22-14-3-1-13(2-4-14)21-24-18-11-15(5-10-19(18)30-21)23-20(26)12-29-17-8-6-16(7-9-17)25(27)28/h1-11H,12H2,(H,23,26)	RYEGNCFLXRVGFM-UHFFFAOYSA-N	C1=CC(=CC=C1C2=NC3=C(O2)C=CC(=C3)NC(=O)COC4=CC=C(C=C4)[N+](=O)[O-])F	C21H14FN3O5	407.352		chebi:35618		lincs	LSM-4758;	;formula	C21H14FN3O5
chebi:19371				dibromothymoquinone		DBMIB	C10H10Br2O2	2,5-dibromo-3-isopropyl-6-methylbenzoquinone	2,5-dibromo-3-methyl-6-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione	2,5-dibromo-3-methyl-6-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione	InChI=1S/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3	GHHZELQYJPWSMG-UHFFFAOYSA-N	2,5-dibromo-3-methyl-6-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione	CC(C)C1=C(Br)C(=O)C(C)=C(Br)C1=O	321.99320	2,5-dibromo-3-isopropyl-6-methyl-1,4-benzoquinone		chebi:132124		beilstein	2265154;	;drugbank	DB04646;	;formula	C10H10Br2O2;	;cas	29096-93-3
chebi:2548				Albomaculine		C19H23NO5	Albomaculine	COc1cc2[C@H]3[C@@H]4N(C)CCC4=CC[C@H]3OC(=O)c2c(OC)c1OC	InChI=1S/C19H23NO5/c1-20-8-7-10-5-6-12-14(16(10)20)11-9-13(22-2)17(23-3)18(24-4)15(11)19(21)25-12/h5,9,12,14,16H,6-8H2,1-4H3/t12-,14-,16-/m1/s1	OXFLPPXWFHSXSK-XNRPHZJLSA-N	345.390				cas	668-63-3;	;kegg	C08515;	;knapsack	C00001559;	;formula	C19H23NO5
chebi:77989				luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)](3-)		635.46240	O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2Oc2cc([O-])c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)C([O-])=O)O[C@@H]([C@H]1O)C([O-])=O	PBBVWJQPAZYQDB-DBFWEQBMSA-K	C27H23O18	InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/p-3/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1	2-(3,4-dihydroxyphenyl)-7-{[2-O-(beta-D-glucopyranuronosyl)-beta-D-glucopyranuronosyl]oxy}-4-oxo-4H-chromen-5-olate	luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)]		chebi:63551		formula	C27H23O18
chebi:3614				chlorhexidine		N,N'-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide	InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)	505.44700	C22H30Cl2N10	Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1	1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide)	Chlorhexidine	GHXZTYHSJHQHIJ-UHFFFAOYSA-N	N',N'''''-hexane-1,6-diylbis[N-(4-chlorophenyl)(imidodicarbonimidic diamide)]				wikipedia	Chlorhexidine;	;cas	55-56-1;	;lincs	LSM-5633;	;kegg	C06902	D07668;	;formula	C22H30Cl2N10;	;beilstein	2826432;	;drugbank	DB00878;	;pmid	17602516	11564456	24384684	16238008	10848923;	;reaxys	2826432
chebi:124889				N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methylbenzenesulfonamide		C24H33N3O5S	475.603	InChI=1S/C24H33N3O5S/c1-16-9-11-19(12-10-16)33(30,31)25-21-8-6-7-20-23(21)32-22(14-26(4)5)17(2)13-27(24(20)29)18(3)15-28/h6-12,17-18,22,25,28H,13-15H2,1-5H3/t17-,18+,22+/m0/s1	DSAPYWQXEDGNLO-NJNPRVFISA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C)[C@H](C)CO		chebi:35358		lincs	LSM-36331;	;formula	C24H33N3O5S
chebi:60268				phosphonatoformate		122.98150	InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)/p-3	[O-]C(=O)P([O-])([O-])=O	foscarnet(3-)	dioxidophosphanecarboxylate oxide	CO5P	ZJAOAACCNHFJAH-UHFFFAOYSA-K		chebi:29067		formula	CO5P
chebi:48568				cyanopseudocoenzyme B12		1344.30280	CNAdeCba	Coalpha-[alpha-(aden-9-yl)]-Cobeta-cyanocobamide	SEIQEEFQSMTJKO-IOOXTKEKSA-L	C59H83CoN17O14P	pseudovitamin B-12	pseudovitamin B12	C1=C2[N+]3=C([C@H](C2(C)C)CCC(N)=O)C(=C2N4[C@@H]5[C@@H]([C@@]2(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]2O)n2c6c(ncnc6[n+]([Co-3]343(C#N)[N+]4=C1[C@H]([C@](C4=C(C1=[N+]3[C@]5(C)[C@@]([C@@H]1CCC(N)=O)(C)CC(N)=O)C)(C)CC(N)=O)CCC(N)=O)c2)N)CC(N)=O)C	InChI=1S/C58H85N16O14P.CN.Co/c1-26(87-89(84,85)88-47-34(23-75)86-53(46(47)83)74-25-69-52-45(74)51(65)67-24-68-52)22-66-42(82)16-17-55(6)32(18-39(62)79)50-58(9)57(8,21-41(64)81)31(12-15-38(61)78)44(73-58)28(3)49-56(7,20-40(63)80)29(10-13-36(59)76)33(70-49)19-35-54(4,5)30(11-14-37(60)77)43(71-35)27(2)48(55)72-50;1-2;/h19,24-26,29-32,34,46-47,50,53,75,83H,10-18,20-23H2,1-9H3,(H17,59,60,61,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);;/q;;+2/p-2/t26-,29-,30-,31-,32+,34-,46-,47-,50-,53+,55-,56+,57+,58+;;/m1../s1	(Ade)CN-Cba		chebi:48572		cas	13408-75-8;	;beilstein	9115315	10761681;	;formula	C59H83CoN17O14P
chebi:1132				2-Hydroxy-6-keto-2,4-heptadienoate		CC(=O)\\C=C/C=C(/O)C(O)=O	2-Hydroxy-6-oxo-hept-2,4-dienoate	2-Hydroxy-6-keto-2,4-heptadienoate	InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b3-2-,6-4+	156.136	HVZGWILTESYJSP-MGLVMYNNSA-N	C7H8O4		chebi:25754		kegg	C06210;	;formula	C7H8O4
chebi:94283				2-(4-bromophenyl)-3,5-dimethyl-4-oxido-6-phenylpyrazin-1-ium 1-oxide		371.228	CC1=C([N+](=O)C(=C(N1[O-])C)C2=CC=C(C=C2)Br)C3=CC=CC=C3	GDBIZWCIODRNMX-UHFFFAOYSA-N	InChI=1S/C18H15BrN2O2/c1-12-17(14-6-4-3-5-7-14)21(23)18(13(2)20(12)22)15-8-10-16(19)11-9-15/h3-11H,1-2H3	C18H15BrN2O2				lincs	LSM-4910;	;formula	C18H15BrN2O2
chebi:80698				Phosphoallohydroxy-L-lysine		C6H15N2O6P	WLPXLNNUXMDSPG-WHFBIAKZSA-N	NC[C@H](CC[C@H](N)C(O)=O)OP(O)(O)=O	InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/t4-,5-/m0/s1	242.16690		chebi:83822		kegg	C16743;	;formula	C6H15N2O6P
chebi:108498				7-(4-methoxyphenyl)-5-phenyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine		COC1=CC=C(C=C1)C2C=C(N=C3N2NN=N3)C4=CC=CC=C4	WYRNEYAZTKWHPI-UHFFFAOYSA-N	305.335	InChI=1S/C17H15N5O/c1-23-14-9-7-13(8-10-14)16-11-15(12-5-3-2-4-6-12)18-17-19-20-21-22(16)17/h2-11,16H,1H3,(H,18,19,21)	C17H15N5O		chebi:51683		lincs	LSM-19874;	;formula	C17H15N5O
chebi:9349				sulfonyldimethane		Sulfonylbismethane	HHVIBTZHLRERCL-UHFFFAOYSA-N	C2H6O2S	dimethyl sulfone	sulfonyldimethane	InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3	methylsulfonylmethane	Dimethyl sulfone	sulphonylbismethane	dimethyl sulphone	CS(C)(=O)=O	94.13384				cas	67-71-0;	;beilstein	1737717;	;kegg	C11142;	;gmelin	130437;	;formula	C2H6O2S
chebi:127821				(1S,2aS,8bS)-N-(4-fluorophenyl)-1-(hydroxymethyl)-4-(1-oxobutyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		InChI=1S/C22H24FN3O3/c1-2-5-20(28)25-12-18-21(16-6-3-4-7-17(16)25)19(13-27)26(18)22(29)24-15-10-8-14(23)9-11-15/h3-4,6-11,18-19,21,27H,2,5,12-13H2,1H3,(H,24,29)/t18-,19-,21+/m1/s1	CCCC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=CC=C41	C22H24FN3O3	397.443	CSSMSPNQBLKMRG-SBHAEUEKSA-N				lincs	LSM-39377;	;formula	C22H24FN3O3
chebi:110427				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		493.476	LHJCGFYIVQCPBG-FDGCKHTNSA-N	CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F	C24H26F3N3O5	InChI=1S/C24H26F3N3O5/c1-30(2)21(32)11-16-10-18-17-9-15(7-8-19(17)35-22(18)20(12-31)34-16)29-23(33)28-14-5-3-13(4-6-14)24(25,26)27/h3-9,16,18,20,22,31H,10-12H2,1-2H3,(H2,28,29,33)/t16-,18-,20+,22+/m0/s1				lincs	LSM-21874;	;formula	C24H26F3N3O5
chebi:36955				triuret		diimidotricarbonic diamide	146.10490	N,N'-bis(aminocarbonyl)urea	C3H6N4O3	NC(=O)NC(=O)NC(N)=O	tricarbonodiimidic diamide	InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)	triuret	WNVQBUHCOYRLPA-UHFFFAOYSA-N	dicarbamylurea	carbonyldiurea	2,4-diimidotricarbonic diamide				cas	556-99-0;	;beilstein	1775136;	;gmelin	240703;	;formula	C3H6N4O3
chebi:15404		chebi:10767	chebi:18469		(-)-homoisocitrate(3-)		(1R,2S)-1-Hydroxybutane-1,2,4-tricarboxylate	O[C@H]([C@H](CCC([O-])=O)C([O-])=O)C([O-])=O	OEJZZCGRGVFWHK-WVZVXSGGSA-K	(1R,2S)-homoisocitrate	(-)-1-Hydroxy-1,2,4-butanetricarboxylate	InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3/t3-,5+/m0/s1	203.12628	(1R,2S)-1-hydroxybutane-1,2,4-tricarboxylate	C7H7O7		chebi:30904		kegg	C05662;	;formula	C7H7O7
chebi:95286				N-[6-methoxy-1-(2-methylpropyl)-3-pyrazolo[3,4-b]quinolinyl]-3-methylbutanamide		C20H26N4O2	CC(C)CC(=O)NC1=NN(C2=C1C=C3C=C(C=CC3=N2)OC)CC(C)C	GWBHDJPGXRBLQW-UHFFFAOYSA-N	354.447	InChI=1S/C20H26N4O2/c1-12(2)8-18(25)22-19-16-10-14-9-15(26-5)6-7-17(14)21-20(16)24(23-19)11-13(3)4/h6-7,9-10,12-13H,8,11H2,1-5H3,(H,22,23,25)				lincs	LSM-6621;	;formula	C20H26N4O2
chebi:79302				glas#16		480.54640	C22H40O11	beta-D-glucos-1''-yl-9R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-decanoate	C[C@H](CCCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	YGECYZAESCGRDN-XXPWOUKKSA-N	InChI=1S/C22H40O11/c1-12(30-21-15(25)10-14(24)13(2)31-21)8-6-4-3-5-7-9-17(26)33-22-20(29)19(28)18(27)16(11-23)32-22/h12-16,18-25,27-29H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19+,20-,21-,22+/m1/s1	1-O-{(9R)-9-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]decanoyl}-beta-D-glucopyranose		chebi:79198		smid	glas%2316;	;cas	1355683-55-4;	;pmid	22239548;	;formula	C22H40O11;	;reaxys	22233515
chebi:87690				N-(2,6-dimethylphenyl)-2-\{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl\}acetamide		C24H33N3O4	XKLMZUWKNUAPSZ-UHFFFAOYSA-N	427.537	N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide	InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)	C1(=C(C=CC=C1)OC)OCC(CN2CCN(CC2)CC(NC3=C(C=CC=C3C)C)=O)O		chebi:35681	chebi:29347	chebi:25235		lincs	LSM-1952;	;formula	C24H33N3O4
chebi:97454				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		WXIRIDSMDJYJEU-UCAWGOPWSA-N	C29H35N3O7	537.605	C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	InChI=1S/C29H35N3O7/c33-16-26-28-22(14-20(38-26)15-27(34)30-8-11-32-9-2-1-3-10-32)21-13-19(5-7-23(21)39-28)31-29(35)18-4-6-24-25(12-18)37-17-36-24/h4-7,12-13,20,22,26,28,33H,1-3,8-11,14-17H2,(H,30,34)(H,31,35)/t20-,22-,26-,28+/m0/s1				lincs	LSM-8833;	;formula	C29H35N3O7
chebi:17118		chebi:20956		aldehydo-D-galactose		aldehydo-D-galacto-hexose	180.15588	[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	C6H12O6	aldehydo-D-galactose	GZCGUPFRVQAUEE-KCDKBNATSA-N	(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal	InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1		chebi:37662	chebi:12936		beilstein	1724619;	;formula	C6H12O6
chebi:17114		chebi:43134	chebi:7398	chebi:12652	chebi:21846		N(5)-formyl-5,6,7,8-tetrahydromethanopterin		5-(4-{[1-(2-AMINO-5-FORMYL-7-METHYL-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDIN-6-YL)ETHYL]AMINO}PHENYL)-5-DEOXY-1-O-{5-O-[(1,3-DICARBOXYPROPOXY)(HYDROXY)PHOSPHORYL]PENTOFURANOSYL}PENTITOL	5-formyl-5,6,7,8-tetrahydromethanopterin	InChI=1S/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,34,35,36,46)/t13-,14+,17+,18-,19+,20-,22?,24+,25-,26-,30+/m1/s1	N(5)-Formyltetrahydromethanopterin	[H][C@](C)(Nc1ccc(C[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@]([H])(CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)C1N(C=O)c2c(N[C@@]1([H])C)nc(N)[nH]c2=O	C31H45N6O17P	5-Formyl-H4MPT	RMPHWTMYCVTPKB-QZQIFXBMSA-N	1-(4-{(1R)-1-[(6S,7S)-2-amino-5-formyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]ethylamino}phenyl)-1-deoxy-5-O-{5-O-[(1S)-1,3-dicarboxypropylphosphono]-alpha-D-ribofuranosyl}-D-ribitol	5-Formyl-5,6,7,8-tetrahydromethanopterin	804.69300	N5-formyl-5,6,7,8-tetrahydromethanopterin				cas	99451-79-3;	;pdbechem	H4Z;	;kegg	C01274;	;formula	C31H45N6O17P
chebi:72706				bedaquiline(2+)		QUIJNHUBAXPXFS-XLJNKUFUSA-P	6-bromo-3-[(1R,2S)-4-(dimethylammonio)-2-hydroxy-2-(1-naphthyl)-1-phenylbutyl]-2-methoxyquinolinium	C32H33BrN2O2	557.52100	COc1[nH+]c2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CC[NH+](C)C)c1cccc2ccccc12	InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/p+2/t30-,32-/m1/s1				formula	C32H33BrN2O2
chebi:93793				4-[[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]amino]-4-oxo-2-butenoic acid methyl ester		InChI=1S/C25H30N2O6/c1-32-20(30)7-6-19(29)26-16-8-9-25(31)18-12-15-4-5-17(28)22-21(15)24(25,23(16)33-22)10-11-27(18)13-14-2-3-14/h4-7,14,16,18,23,28,31H,2-3,8-13H2,1H3,(H,26,29)	454.516	PQKHESYTSKMWFP-UHFFFAOYSA-N	C25H30N2O6	COC(=O)C=CC(=O)NC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC6CC6)O				lincs	LSM-4310;	;formula	C25H30N2O6
chebi:107160				2-[[(3,4-dimethoxyphenyl)-oxomethyl]amino]acetic acid [2-[5-(4-chlorophenyl)-3-(2-furanyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] ester		C26H24ClN3O7	InChI=1S/C26H24ClN3O7/c1-34-22-10-7-17(12-23(22)35-2)26(33)28-14-25(32)37-15-24(31)30-20(21-4-3-11-36-21)13-19(29-30)16-5-8-18(27)9-6-16/h3-12,20H,13-15H2,1-2H3,(H,28,33)	COC1=C(C=C(C=C1)C(=O)NCC(=O)OCC(=O)N2C(CC(=N2)C3=CC=C(C=C3)Cl)C4=CC=CO4)OC	525.939	KEFFGNCGFQKDAH-UHFFFAOYSA-N		chebi:23643		lincs	LSM-18514;	;formula	C26H24ClN3O7
chebi:35311				carotenoic acid		carotenoic acids	carotenoic acid		chebi:26208		formula	
chebi:119844				3-(4-methylanilino)-2-(3-thiophenyl)-2-propenenitrile		CC1=CC=C(C=C1)NC=C(C#N)C2=CSC=C2	C14H12N2S	240.325	MUMLJJBCDLNKTP-UHFFFAOYSA-N	InChI=1S/C14H12N2S/c1-11-2-4-14(5-3-11)16-9-13(8-15)12-6-7-17-10-12/h2-7,9-10,16H,1H3				lincs	LSM-31288;	;formula	C14H12N2S
chebi:96497				(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		411.538	InChI=1S/C24H33N3O3/c1-5-11-26(4)15-22-17(2)14-27(18(3)16-28)24(29)21-12-20(13-25-23(21)30-22)19-9-7-6-8-10-19/h6-10,12-13,17-18,22,28H,5,11,14-16H2,1-4H3/t17-,18-,22+/m0/s1	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC=C3)[C@@H](C)CO)C	C24H33N3O3	SVKJOHOIDWZOJW-NPPFBWRTSA-N				lincs	LSM-7876;	;formula	C24H33N3O3
chebi:113754				3-(4-fluorophenyl)-1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-10-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		InChI=1S/C34H36FN5O5/c1-21-18-40(22(2)20-41)32(42)27-11-7-13-29(38-33(43)37-28-12-6-9-23-8-4-5-10-26(23)28)31(27)45-30(21)19-39(3)34(44)36-25-16-14-24(35)15-17-25/h4-17,21-22,30,41H,18-20H2,1-3H3,(H,36,44)(H2,37,38,43)/t21-,22+,30+/m1/s1	613.680	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)C(=O)NC5=CC=C(C=C5)F)[C@@H](C)CO	INJMWLLCIWTMDU-DGIFUFQNSA-N	C34H36FN5O5				lincs	LSM-25186;	;formula	C34H36FN5O5
chebi:76443				trans-2-decenedioyl-CoA		InChI=1S/C31H50N7O19P3S/c1-31(2,26(44)29(45)34-12-11-20(39)33-13-14-61-22(42)10-8-6-4-3-5-7-9-21(40)41)16-54-60(51,52)57-59(49,50)53-15-19-25(56-58(46,47)48)24(43)30(55-19)38-18-37-23-27(32)35-17-36-28(23)38/h8,10,17-19,24-26,30,43-44H,3-7,9,11-16H2,1-2H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/b10-8+/t19-,24-,25-,26+,30-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-9-carboxynon-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	949.75000	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CCCCCCC(O)=O	C31H50N7O19P3S	JHQDYQPTIXKJBS-KWJGNTRJSA-N	(E)-2-decenedioyl-CoA	(E)-2-decenedioyl-coenzyme A	trans-2-decenedioyl-coenzyme A		chebi:17984		formula	C31H50N7O19P3S
chebi:9570				Thiotepa		189.220	S=P(N1CC1)(N1CC1)N1CC1	FOCVUCIESVLUNU-UHFFFAOYSA-N	InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2	Thiotepa	C6H12N3PS				cas	52-24-4;	;lincs	LSM-2194;	;kegg	C07641	D00583;	;formula	C6H12N3PS
chebi:121570				7-hydroxy-8-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-3-(2-methoxyphenyl)-2-methyl-1-benzopyran-4-one		424.490	InChI=1S/C24H28N2O5/c1-16-22(17-5-3-4-6-21(17)30-2)23(29)18-7-8-20(28)19(24(18)31-16)15-26-11-9-25(10-12-26)13-14-27/h3-8,27-28H,9-15H2,1-2H3	CC1=C(C(=O)C2=C(O1)C(=C(C=C2)O)CN3CCN(CC3)CCO)C4=CC=CC=C4OC	C24H28N2O5	KLTSZBAFPQFRLD-UHFFFAOYSA-N		chebi:38757		lincs	LSM-33013;	;formula	C24H28N2O5
chebi:98324				LSM-9703		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@@H](C4=CC=CC=C4)OC)[C@@H](C)CO	DVGPQCDULGSEFB-TZZQULJZSA-N	530.656	InChI=1S/C32H38N2O5/c1-22-18-34(23(2)20-35)31(36)28-17-11-10-16-27(28)26-15-9-8-14-25(26)21-39-29(22)19-33(3)32(37)30(38-4)24-12-6-5-7-13-24/h5-17,22-23,29-30,35H,18-21H2,1-4H3/t22-,23-,29-,30+/m0/s1	C32H38N2O5		chebi:22160		lincs	LSM-9703;	;formula	C32H38N2O5
chebi:32649				N-hydroxy-4-aminobiphenyl O-glucuronide		1-O-([1,1'-biphenyl-4-yl]amino)-beta-D-glucopyranuronic acid	UMRVFYHUKNMTTC-RPUYLAQPSA-N	InChI=1S/C18H19NO7/c20-13-14(21)16(17(23)24)25-18(15(13)22)26-19-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-16,18-22H,(H,23,24)/t13-,14-,15+,16-,18-/m0/s1	N-hydroxy-4-aminobiphenyl glucuronide	361.34600	O[C@@H]1[C@@H](O)[C@H](ONc2ccc(cc2)-c2ccccc2)O[C@@H]([C@H]1O)C(O)=O	C18H19NO7		chebi:24302		cas	41839-10-5;	;formula	C18H19NO7
chebi:97153				(2R,3S,4S)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		C19H19FN2O3S	374.431	FWARPLPHHGVTHJ-OTWHNJEPSA-N	InChI=1S/C19H19FN2O3S/c1-2-26(24,25)22-17(11-21)19(18(22)12-23)14-8-6-13(7-9-14)15-4-3-5-16(20)10-15/h3-10,17-19,23H,2,12H2,1H3/t17-,18+,19-/m0/s1	CCS(=O)(=O)N1[C@@H]([C@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CC(=CC=C3)F)CO				lincs	LSM-8532;	;formula	C19H19FN2O3S
chebi:101981				2-[(3R,6aR,8S,10aR)-1-[(3,5-dichlorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide		C21H28Cl2N2O6	COCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CC(=CC(=C3)Cl)Cl)O	GXFSXISHSMAVNQ-HCXYKTFWSA-N	475.364	InChI=1S/C21H28Cl2N2O6/c1-29-5-4-24-20(27)9-17-2-3-18-19(31-17)12-30-11-16(26)10-25(18)21(28)13-6-14(22)8-15(23)7-13/h6-8,16-19,26H,2-5,9-12H2,1H3,(H,24,27)/t16-,17+,18-,19+/m1/s1				lincs	LSM-13342;	;formula	C21H28Cl2N2O6
chebi:131007				(6R,7R,8S)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		393.275	UUBPIIFPPMSEHX-ZMSDIMECSA-N	InChI=1S/C18H21BrN2O3/c19-13-6-4-11(5-7-13)17-14-8-20(18(24)12-2-1-3-12)9-16(23)21(14)15(17)10-22/h4-7,12,14-15,17,22H,1-3,8-10H2/t14-,15+,17+/m0/s1	C1CC(C1)C(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br	C18H21BrN2O3				lincs	LSM-42555;	;formula	C18H21BrN2O3
chebi:123853				1-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C	558.686	DYIGNVBEUCFAEB-SXKDZKFMSA-N	InChI=1S/C30H43FN4O5/c1-20-17-35(21(2)19-36)29(37)26-16-25(33-30(38)32-24-11-9-23(31)10-12-24)13-14-27(26)40-22(3)8-6-7-15-39-28(20)18-34(4)5/h9-14,16,20-22,28,36H,6-8,15,17-19H2,1-5H3,(H2,32,33,38)/t20-,21-,22+,28+/m0/s1	C30H43FN4O5		chebi:24995		lincs	LSM-35295;	;formula	C30H43FN4O5
chebi:51047				(S,S)-diepoxybutane		L-erythritol anhydride	C4H6O2	1,2:3,4-dianhydro-L-threitol	(2S,2'S)-2,2'-bioxirane	(2S,3S)-1,2:3,4-diepoxybutane	L-1,2:3,4-diepoxybutane	(S-(R*,R*))-2,2'-bioxirane	C1O[C@@H]1[C@@H]1CO1	(2S,3S)-diepoxybutane	86.08924	ZFIVKAOQEXOYFY-IMJSIDKUSA-N	InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4-/m0/s1		chebi:51049		cas	30031-64-2;	;beilstein	4349389;	;formula	C4H6O2
chebi:48301				7,10-bis(4-bromophenyl)-8,9-diphenylfluoranthene		FGZZVDYUQJYNBR-UHFFFAOYSA-N	664.42656	7,10-bis(4-bromophenyl)-8,9-diphenylfluoranthene	InChI=1S/C40H24Br2/c41-30-21-17-28(18-22-30)37-35(26-9-3-1-4-10-26)36(27-11-5-2-6-12-27)38(29-19-23-31(42)24-20-29)40-33-16-8-14-25-13-7-15-32(34(25)33)39(37)40/h1-24H	Brc1ccc(cc1)-c1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c12)c34	C40H24Br2	7,10-bis-(4-bromo-phenyl)-8,9-diphenyl-fluoranthen				patent	WO2006114364;	;formula	C40H24Br2
chebi:4867				Estragole		C10H12O	Esdragole	3-(p-Methoxyphenyl)propene	Estragole	4-Methoxyallylbenzene	Benzene, 1-methoxy, 4-prop-2-enyl	Tarragon	p-Allylphenyl methyl ether	Methylchavicol	148.202	ZFMSMUAANRJZFM-UHFFFAOYSA-N	P-Allylphenyl methyl ether	Isoanethole	1-Allyl-4-methoxybenzene	4-Allyl-1-methoxybenzene	P-Allylmethoxybenzene	p-Allylanisole	1-Methoxy-4-(2-propenyl)benzene, 9CI	Chavicol methyl ether	Methyl chavicole	1-Methoxy-4-(2-propenyl)-Benzene	1-Methoxy-4-(2-propen-1-yl)-Benzene	Terragon	p-Allyl-Anisole	BENZENE,1-ALLYL,4-METHOXY METHYLCHAVICOL	Estragol	Ether, p-allylphenyl methyl	InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3	Esdragol	Chavicyl methyl ether	Methyl chavicole (estragole)	FEMA 2411	Isoanthethole	Methyl-Chavicol	4-Allylanisole	Esdragon	1-Methoxy-4-prop-2-enylbenzene	Methyl chavicol	1-Methoxy-4-(2-propen-1-yl)benzene	Para-allylanisole (estragole)	Estragol (methylchavicol)	P-Methoxyallylbenzene	COc1ccc(CC=C)cc1	4-Allylmethoxybenzene	1-methoxy-4-(prop-2-en-1-yl)benzene	O-Methyl-Chavicol				kegg	C10452;	;hmdb	HMDB34121;	;formula	C10H12O;	;cas	140-67-0;	;pmid	21834250	18266152	21969960	10552889	19913108	20552457	11161012	21291237	16826298	12575134	21469658	18618386	21922923	10995274	12617576	18095647	19167006	11884690	23010670	24421258	23020916	15922374;	;knapsack	C00002740
chebi:6970				mometasone		InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1	9,21-dichloro-11beta,17-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione	(+)-Mometasone	mometasone	mometasonum	QLIIKPVHVRXHRI-CXSFZGCWSA-N	mometasona	[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	Mometasone	427.36072	C22H28Cl2O4		chebi:36885	chebi:77166		cas	105102-22-5;	;drugbank	DB00764;	;kegg	D08227	C07816;	;formula	C22H28Cl2O4
chebi:101705				N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		496.646	InChI=1S/C22H32N4O5S2/c1-15-11-26(13-21-23-8-9-32-21)16(2)14-31-19-10-17(24-33(5,28)29)6-7-18(19)22(27)25(3)12-20(15)30-4/h6-10,15-16,20,24H,11-14H2,1-5H3/t15-,16-,20-/m0/s1	C22H32N4O5S2	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3	ILRMXYQNFGXKSX-FTRWYGJKSA-N		chebi:24995		lincs	LSM-13068;	;formula	C22H32N4O5S2
chebi:119368				LSM-30817		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=CC=C4OC)C5=CC=CC=C5N2C)[C@H](C)CO	C34H40N4O5	584.706	AYMJUORULYIZBX-JWUQWVJQSA-N	InChI=1S/C34H40N4O5/c1-22-18-38(23(2)20-39)33(40)32-31(26-14-8-10-16-28(26)37(32)4)25-13-7-6-12-24(25)21-43-30(22)19-36(3)34(41)35-27-15-9-11-17-29(27)42-5/h6-17,22-23,30,39H,18-21H2,1-5H3,(H,35,41)/t22-,23-,30+/m1/s1		chebi:46867		lincs	LSM-30817;	;formula	C34H40N4O5
chebi:110635				N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C24H33N3O5S	475.603	KVPJAUDUDGITLT-IUKKYPGJSA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C24H33N3O5S/c1-17-14-26(3)18(2)16-32-22-13-19(25-33(29,30)20-9-7-6-8-10-20)11-12-21(22)24(28)27(4)15-23(17)31-5/h6-13,17-18,23,25H,14-16H2,1-5H3/t17-,18-,23+/m0/s1		chebi:24995		lincs	LSM-22080;	;formula	C24H33N3O5S
chebi:57269				N,N'-diacetylchitobiosyldiphosphonatodolichol(2-)		C36H62N2O17P2(C5H8)n	N,N'-diacetylchitobiosyldiphosphodolichol				formula	C36H62N2O17P2(C5H8)n
chebi:72885				cardiolipin 68:2(2-)		CL 68:2	C77H144O17P2		chebi:62237		pmid	19656950	18373617	18454555	16449763	18703489;	;formula	C77H144O17P2
chebi:67146				fumigaclavine B(1+)		JUXRVSRUBIFVKE-CIGJXOAISA-O	(8beta,9beta)-9-hydroxy-6,8-dimethylergolin-6-ium	[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])[C@@H](O)[C@@H](C)C[NH+]2C	InChI=1S/C16H20N2O/c1-9-8-18(2)13-6-10-7-17-12-5-3-4-11(14(10)12)15(13)16(9)19/h3-5,7,9,13,15-17,19H,6,8H2,1-2H3/p+1/t9-,13+,15+,16-/m0/s1	257.35070	fumigaclavine B	C16H21N2O				pmid	19672909;	;formula	C16H21N2O;	;metacyc	CPD-12330
chebi:124382				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		608.728	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO	FXBHDARRFHJBOY-TZNXZYKKSA-N	C36H40N4O5	InChI=1S/C36H40N4O5/c1-24-21-40(25(2)23-41)35(43)20-28-19-29(37-34(42)18-26-10-5-4-6-11-26)16-17-32(28)45-33(24)22-39(3)36(44)38-31-15-9-13-27-12-7-8-14-30(27)31/h4-17,19,24-25,33,41H,18,20-23H2,1-3H3,(H,37,42)(H,38,44)/t24-,25-,33-/m0/s1				lincs	LSM-35824;	;formula	C36H40N4O5
chebi:38753				benzene-1,2,3-triamine		RUOKPLVTMFHRJE-UHFFFAOYSA-N	C6H9N3	1,2,3-benzenetriamine	benzene-1,2,3-triamine	InChI=1S/C6H9N3/c7-4-2-1-3-5(8)6(4)9/h1-3H,7-9H2	1,2,3-triaminobenzene	Nc1cccc(N)c1N	123.15588		chebi:38752		beilstein	1100465;	;cas	608-32-2;	;formula	C6H9N3
chebi:97147				(3S)-4-[3-(2-benzofuranyl)phenyl]-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid		CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC(=CC=C3)C4=CC5=CC=CC=C5O4)C(=O)O	C28H28N2O5S	WYZIXXCOOAVGGW-SABIYNJPSA-N	InChI=1S/C28H28N2O5S/c1-28(2,3)36(34)30-16-20-14-21(27(32)33)29-26(25(20)22(30)11-12-31)19-9-6-8-17(13-19)24-15-18-7-4-5-10-23(18)35-24/h4-10,13-15,22,31H,11-12,16H2,1-3H3,(H,32,33)/t22-,36?/m0/s1	504.599				lincs	LSM-8526;	;formula	C28H28N2O5S
chebi:94166				N-[4-[(2R,4R,6S)-4-[[(4,5-diphenyl-2-oxazolyl)thio]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide		BHUZLJOUHMBZQY-YXQOSMAKSA-N	C1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)NC(=O)CCCCCCC(=O)NO)CSC4=NC(=C(O4)C5=CC=CC=C5)C6=CC=CC=C6	721.864	InChI=1S/C41H43N3O7S/c45-26-28-17-19-29(20-18-28)35-25-34(27-52-41-43-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)42-36(46)15-9-1-2-10-16-37(47)44-48/h3-8,11-14,17-24,34-35,40,45,48H,1-2,9-10,15-16,25-27H2,(H,42,46)(H,44,47)/t34-,35+,40+/m1/s1	C41H43N3O7S				lincs	LSM-4784;	;formula	C41H43N3O7S
chebi:6809				methamphetamine		Methamphetamine	149.23284	C10H15N	dextromethamphetamine	metanfetamina	methyl-beta-phenylisopropylamine	InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1	MYWUZJCMWCOHBA-VIFPVBQESA-N	metamfetamine	(+)-(S)-N-alpha-dimethylphenethylamine	(2S)-N-methyl-1-phenylpropan-2-amine	d-N-methylamphetamine	(alphaS)-N,alpha-dimethylbenzeneethanamine	d-desoxyephedrine	CN[C@@H](C)Cc1ccccc1	metamfetaminum	d-1-phenyl-2-methylaminopropane	d-deoxyephedrine	(S)-N,alpha-dimethylbenzeneethanamine	d-phenylisopropylmethylamine		chebi:32863		wikipedia	Methamphetamine;	;beilstein	2207147;	;pdbechem	B40;	;kegg	C07164	D08187;	;hmdb	HMDB15517;	;formula	C10H15N;	;cas	537-46-2;	;drugbank	DB01577;	;pmid	18991862	15542728	11717374	18509037	14645148	19384581	19576287	11896153	15542724	27232669	11221576	26568405	15808793	11847428	19269222	24349338	11829406	11984857	15380623	26683901	18521756	11831503	19732271	18279499	26541330	18991860	26775284	26992824	25724762	11711870	11406298	14769818	26302754;	;reaxys	2207147
chebi:93958				1,4-bis(thiophen-2-ylsulfonyl)piperazine		C1CN(CCN1S(=O)(=O)C2=CC=CS2)S(=O)(=O)C3=CC=CS3	378.515	C12H14N2O4S4	InChI=1S/C12H14N2O4S4/c15-21(16,11-3-1-9-19-11)13-5-7-14(8-6-13)22(17,18)12-4-2-10-20-12/h1-4,9-10H,5-8H2	NEPNMHLSBDWWTD-UHFFFAOYSA-N		chebi:26114		lincs	LSM-4539;	;formula	C12H14N2O4S4
chebi:116451				5-[(3-methoxyphenyl)iminomethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione		OYXZTXHTLZWJTP-UHFFFAOYSA-N	277.273	InChI=1S/C14H15NO5/c1-14(2)19-12(16)11(13(17)20-14)8-15-9-5-4-6-10(7-9)18-3/h4-8,11H,1-3H3	CC1(OC(=O)C(C(=O)O1)C=NC2=CC(=CC=C2)OC)C	C14H15NO5		chebi:51683		lincs	LSM-27905;	;formula	C14H15NO5
chebi:98306				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridin-2-ylacetyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H34N4O5/c1-17-14-30(25(32)13-20-8-6-7-11-27-20)18(2)16-35-23-12-21(28-19(3)31)9-10-22(23)26(33)29(4)15-24(17)34-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,28,31)/t17-,18-,24+/m1/s1	CZFNYPFIGBHAGJ-GGUMNFRJSA-N	482.573	C26H34N4O5	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CC=CC=N3		chebi:24995		lincs	LSM-9685;	;formula	C26H34N4O5
chebi:73102				O-[(9Z)-17-carboxyheptadec-9-enoyl]carnitine		3-{[(9Z)-17-carboxyheptadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoate	InChI=1S/C25H45NO6/c1-26(2,3)21-22(20-24(29)30)32-25(31)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23(27)28/h4-5,22H,6-21H2,1-3H3,(H-,27,28,29,30)/b5-4-	C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC(O)=O	CYPBWZKNUDFJJE-PLNGDYQASA-N	3-{[(9Z)-17-carboxyheptadec-9-enoyl]oxy}-4-(trimethylammonio)butanoate	455.62790	C25H45NO6		chebi:33308	chebi:17387		pmid	23315938;	;formula	C25H45NO6
chebi:78032				mitoguazone hydrochloride hydrate		(2E,2'E)-2,2'-(1E,2E)-propane-1,2-diylidenedihydrazinecarboximidamide dihydrochloride--water (1/1)	275.14000	C5H16Cl2N8O	Methylglyoxal bis(guanylhydrazone) dihydrochloride monohydrate	[(1E,2E)-propane-1,2-diylidenedi(2E)hydrazin-1-yl-2-ylidene]bis(iminomethanaminium) dichloride--water (1/1)	methylglyoxal bis(amidinohydrazone) dihydrochloride hydrate	O.Cl.Cl.C\\C(\\C=N\\NC(N)=N)=N/NC(N)=N	Mitoguazone dihydrochloride monohydrate	InChI=1S/C5H12N8.2ClH.H2O/c1-3(11-13-5(8)9)2-10-12-4(6)7;;;/h2H,1H3,(H4,6,7,12)(H4,8,9,13);2*1H;1H2/b10-2+,11-3+;;;	Methyl gag dihydrochloride monohydrate	ZZRLHFZFFIHTLN-XDKKVRIUSA-N				cas	24968-67-0;	;wikipedia	Mitoguazone;	;formula	C5H16Cl2N8O
chebi:68902				rac-3'-hydroxy-N,N-dimethylcoclaurinium trifluoroacetate		LJXVHGCCIANZFC-UHFFFAOYSA-N	C21H24F3NO6	InChI=1S/C19H23NO4.C2HF3O2/c1-20(2)7-6-13-10-19(24-3)18(23)11-14(13)15(20)8-12-4-5-16(21)17(22)9-12;3-2(4,5)1(6)7/h4-5,9-11,15H,6-8H2,1-3H3,(H2-,21,22,23);(H,6,7)	[O-]C(=O)C(F)(F)F.COc1cc2CC[N+](C)(C)C(Cc3ccc(O)c(O)c3)c2cc1O	443.41360				pmid	22040053;	;formula	C21H24F3NO6
chebi:74172				N-hexadecanoyl-15-methylhexadecasphinganine		InChI=1S/C33H67NO3/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-33(37)34-31(29-35)32(36)27-24-21-18-15-13-14-17-20-23-26-30(2)3/h30-32,35-36H,4-29H2,1-3H3,(H,34,37)/t31-,32+/m0/s1	525.89000	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C	N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]hexadecanamide	YSJPQXFWVVVLMI-AJQTZOPKSA-N	C33H67NO3		chebi:70845		formula	C33H67NO3
chebi:131067				1-[(1S)-2-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		C26H30FN3O3	InChI=1S/C26H30FN3O3/c1-17(32)29-10-8-26(9-11-29)16-30(14-18-4-3-5-19(27)12-18)23(15-31)25-24(26)21-7-6-20(33-2)13-22(21)28-25/h3-7,12-13,23,28,31H,8-11,14-16H2,1-2H3/t23-/m1/s1	KMOMJLPASCAXGN-HSZRJFAPSA-N	CC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC(=CC=C5)F	451.534				lincs	LSM-42615;	;formula	C26H30FN3O3
chebi:122568				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		NJXMLEPFNXRBQS-RNHFSVANSA-N	InChI=1S/C27H43N3O5/c1-6-7-26(31)28-22-8-9-23-24(14-22)35-18-20(3)30(16-21-10-12-34-13-11-21)15-19(2)25(33-5)17-29(4)27(23)32/h8-9,14,19-21,25H,6-7,10-13,15-18H2,1-5H3,(H,28,31)/t19-,20+,25+/m1/s1	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3CCOCC3)C)OC)C	C27H43N3O5	489.648		chebi:24995		lincs	LSM-34011;	;formula	C27H43N3O5
chebi:27953		chebi:26108	chebi:8187		physostigmine		Antilirium	(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate	Physostol	[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NC)ccc1N2C	Physostigmine	PIJVFDBKTWXHHD-HIFRSBDPSA-N	InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1	Eserine	275.34610	C15H21N3O2		chebi:23003		cas	57-64-7	57-47-6;	;lincs	LSM-2558;	;kegg	C06535	D00196;	;formula	C15H21N3O2;	;beilstein	91230;	;drugbank	DB00981;	;knapsack	C00001757
chebi:84833				1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine		Phophatidylethanolamine(16:0/18:1n7)	PE(16:0/18:1(11Z))	Phophatidylethanolamine(16:0/18:1)	InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37H,3-12,14,16-36,40H2,1-2H3,(H,43,44)/b15-13-/t37-/m1/s1	(19R)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda(5)-phosphapentacosan-19-yl (11Z)-octadec-11-enoate	717.99640	GPEtn(16:0/18:1)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\\C=C/CCCCCC	GPEtn(16:0/18:1w7)	C39H76NO8P	1-Palmitoyl-2-vaccenoyl-sn-glycero-3-phosphoethanolamine	GPEtn(16:0/18:1n7)	PE(16:0/18:1)	Phophatidylethanolamine(16:0/18:1w7)	LYJWNHGFGVVCAO-IEHWZJNJSA-N		chebi:64674		formula	C39H76NO8P;	;lipid_maps_instance	LMGP02010010
chebi:79640				alpha-(p-Methoxyphenyl)-2-pyridineacrylonitrile		InChI=1S/C15H12N2O/c1-18-15-7-5-12(6-8-15)13(11-16)10-14-4-2-3-9-17-14/h2-10H,1H3/b13-10+	236.26860	COc1ccc(cc1)C(=C\\c1ccccn1)\\C#N	CJMIMAFVXQSAKG-JLHYYAGUSA-N	C15H12N2O		chebi:18379		kegg	C15121;	;formula	C15H12N2O
chebi:38510				azadirachtin H		methyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-10a(8H)-carboxylate	InChI=1S/C33H42O14/c1-7-14(2)24(36)45-17-11-18(44-15(3)34)31(26(38)40-6)13-42-20-21(31)30(17)12-43-25(37)22(30)28(4,23(20)35)33-19-10-16(29(33,5)47-33)32(39)8-9-41-27(32)46-19/h7-9,16-23,25,27,35,37,39H,10-13H2,1-6H3/b14-7+/t16-,17+,18-,19+,20-,21-,22+,23-,25+,27+,28+,29+,30+,31+,32+,33+/m1/s1	C33H42O14	662.67818	ILMJTWSQVCYIKY-YAYGENDCSA-N	[H][C@]1(O)OC[C@@]23[C@H](C[C@@H](OC(C)=O)[C@]4(CO[C@@H]([C@@H](O)[C@](C)([C@]12[H])[C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@]2([H])OC=C[C@]12O)[C@]34[H])C(=O)OC)OC(=O)C(\\C)=C\\C		chebi:25248		beilstein	7508573;	;formula	C33H42O14
chebi:99522				2-[(2S,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide		450.526	YLLZUOSUTCBCJJ-HGWQEYRNSA-N	InChI=1S/C22H27FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-9,12,15,18,20-21,25-26H,10-11,13-14H2,1H3,(H,24,27)/t15-,18-,20-,21-/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	C22H27FN2O5S				lincs	LSM-10901;	;formula	C22H27FN2O5S
chebi:69808				14-Deoxy-11,12-didehydroandrographolide		C20H28O4	InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16+,17-,19+,20+/m1/s1	[H][C@]12CCC(=C)[C@@H](\\C=C\\C3=CCOC3=O)[C@]1(C)CC[C@@H](O)[C@@]2(C)CO	XMJAJFVLHDIEHF-CRBRZBHVSA-N	332.43390	3-{(E)-2-[(1R,4aS,5R,6R,8aR)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]vinyl}-2(5H)-furanone		chebi:49193		pmid	21598983;	;formula	C20H28O4
chebi:24864				iodothyronine		iodothyronines		chebi:24862		formula	
chebi:98342				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide		C28H29N3O5	487.548	InChI=1S/C28H29N3O5/c1-17(18-6-3-2-4-7-18)30-26(33)14-21-13-23-22-12-20(31-28(34)19-8-5-11-29-15-19)9-10-24(22)36-27(23)25(16-32)35-21/h2-12,15,17,21,23,25,27,32H,13-14,16H2,1H3,(H,30,33)(H,31,34)/t17-,21-,23-,25-,27+/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	SNGIXDWGPLKZOT-DJILIAROSA-N				lincs	LSM-9721;	;formula	C28H29N3O5
chebi:104936				1,3-dimethyl-7-(phenylmethyl)-8-[2-(thiophen-2-ylmethylidene)hydrazinyl]purine-2,6-dione		MDLZUHWOYJMSAN-UHFFFAOYSA-N	InChI=1S/C19H18N6O2S/c1-23-16-15(17(26)24(2)19(23)27)25(12-13-7-4-3-5-8-13)18(21-16)22-20-11-14-9-6-10-28-14/h3-11H,12H2,1-2H3,(H,21,22)	394.452	CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NN=CC3=CC=CS3)CC4=CC=CC=C4	C19H18N6O2S				lincs	LSM-16299;	;formula	C19H18N6O2S
chebi:130201				1-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		InChI=1S/C27H38N4O6S/c1-18(2)28-27(34)29-22-11-12-24-21(13-22)14-26(33)31(20(4)17-32)15-19(3)25(37-24)16-30(5)38(35,36)23-9-7-6-8-10-23/h6-13,18-20,25,32H,14-17H2,1-5H3,(H2,28,29,34)/t19-,20-,25+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO	546.681	C27H38N4O6S	HGWAOVZJNBZMAA-ZYLNGJIFSA-N		chebi:35358		lincs	LSM-41750;	;formula	C27H38N4O6S
chebi:93827				(2S,4R)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)-2-oxanyl]propyl]-1-methyl-4-propyl-2-pyrrolidinecarboxamide		CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H](C2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl	KDLRVYVGXIQJDK-SSDYFQDUSA-N	C18H33ClN2O5S	424.985	InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16?,18+/m0/s1				lincs	LSM-4366;	;formula	C18H33ClN2O5S
chebi:89999				PC(P-16:0/18:1(11Z))		InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,34,37,41H,6-15,17,19-33,35-36,38-40H2,1-5H3/b18-16-,37-34-/t41-/m1/s1	(2-{[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(34:1)	MVDFTRYOOPZXII-JEPFLRBFSA-N	GPCho(16:0/18:1w7)	GPCho(16:0/18:1)	Phosphatidylcholine(16:0/18:1w7)	PC(16:0/18:1n7)	PC(34:1)	Lecithin	GPCho(16:0/18:1n7)	PC(16:0/18:1)	PC aa C34:1	C([C@](CO/C=C\\CCCCCCCCCCCCCC)([H])OC(CCCCCCCCC/C=C\\CCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C	744.078	PC(16:0/18:1w7)	Phosphatidylcholine(34:1)	C42H82NO7P	Phosphatidylcholine(16:0/18:1)	1-(1-Enyl-palmitoyl)-2-vaccenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(16:0/18:1n7)		chebi:36313		hmdb	HMDB11209;	;pmid	24023812;	;formula	C42H82NO7P
chebi:30330				hexaamminecobalt(2+)		[H][N]([H])([H])[Co++]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]	hexaamminecobalt(II)	hexaamminecobalt(2+)	JUDIFEZHDXDZRH-UHFFFAOYSA-N	161.11656	InChI=1S/Co.6H3N/h;6*1H3/q+2;;;;;;	[Co(NH3)6](2+)	CoH18N6				gmelin	2584;	;molbase	86;	;formula	CoH18N6
chebi:115355				3-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C28H39N3O5/c1-7-13-31-16-19(2)26(35-6)17-30(4)28(33)24-12-11-22(15-25(24)36-18-20(31)3)29-27(32)21-9-8-10-23(14-21)34-5/h8-12,14-15,19-20,26H,7,13,16-18H2,1-6H3,(H,29,32)/t19-,20-,26+/m0/s1	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)OC[C@@H]1C)C)OC)C	PRIYVIVOOHHDTI-CUVVAGTFSA-N	C28H39N3O5	497.627		chebi:24995		lincs	LSM-26812;	;formula	C28H39N3O5
chebi:120606				4-[(2,4,6-triamino-5-pyrimidinyl)azo]benzoic acid		C1=CC(=CC=C1C(=O)O)N=NC2=C(N=C(N=C2N)N)N	C11H11N7O2	273.251	InChI=1S/C11H11N7O2/c12-8-7(9(13)16-11(14)15-8)18-17-6-3-1-5(2-4-6)10(19)20/h1-4H,(H,19,20)(H6,12,13,14,15,16)	KJXBXATYKAWGBL-UHFFFAOYSA-N		chebi:22723		lincs	LSM-32049;	;formula	C11H11N7O2
chebi:72783				12-HHTrE		12-HHT	KUKJHGXXZWHSBG-GMPNNLDHSA-N	C17H28O3	280.40240	12-hydroxy-5,8,10-heptadecatrienoic acid	CCCCCC(O)\\C=C\\C=C\\C\\C=C\\CCCC(O)=O	12-hydroxyheptadeca-5,8,10-trienoic acid	InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5+,8-6+,14-11+		chebi:15904	chebi:73155	chebi:24654		cas	50683-78-8;	;formula	C17H28O3;	;lipid_maps_instance	LMFA01050195
chebi:126629				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F	InChI=1S/C38H47F3N4O6/c1-25-22-45(26(2)24-46)36(48)32-21-31(42-35(47)20-28-11-6-5-7-12-28)17-18-33(32)51-27(3)10-8-9-19-50-34(25)23-44(4)37(49)43-30-15-13-29(14-16-30)38(39,40)41/h5-7,11-18,21,25-27,34,46H,8-10,19-20,22-24H2,1-4H3,(H,42,47)(H,43,49)/t25-,26-,27-,34+/m0/s1	712.800	C38H47F3N4O6	FMBOJVUHFHEXGF-CBUCOWSNSA-N		chebi:24995		lincs	LSM-38192;	;formula	C38H47F3N4O6
chebi:76306				(+)-menthol		(+)-(1S,2R,5S)-menthol	(1S,2R,5S)-menthol	CC(C)[C@H]1CC[C@H](C)C[C@@H]1O	(+)-(1S,3S,4R)-menthol	NOOLISFMXDJSKH-AEJSXWLSSA-N	(1S,2R,5S)-2-isopropyl-5-methylcyclohexanol	d-menthol	156.26520	InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1	D-menthol	C10H20O	(1S,2R,5S)-(+)-menthol		chebi:25187		cas	15356-60-2;	;pmid	20932885	18640220;	;formula	C10H20O;	;reaxys	1902292
chebi:127403				[(1R,2aS,8bS)-1-(hydroxymethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone		DDEWGOFSYXTMLX-IKGGRYGDSA-N	C1CCC(CC1)C(=O)N2[C@@H]3CNC4=CC=CC=C4[C@@H]3[C@@H]2CO	300.396	C18H24N2O2	InChI=1S/C18H24N2O2/c21-11-16-17-13-8-4-5-9-14(13)19-10-15(17)20(16)18(22)12-6-2-1-3-7-12/h4-5,8-9,12,15-17,19,21H,1-3,6-7,10-11H2/t15-,16+,17+/m1/s1				lincs	LSM-38961;	;formula	C18H24N2O2
chebi:16268		chebi:7589	chebi:14659	chebi:25554	chebi:116697		nitroethane		75.06660	Nitroethane	C2H5NO2	1-nitroethane	75.06664	InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3	Nitroethan	MCSAJNNLRCFZED-UHFFFAOYSA-N	CC[N+]([O-])=O	nitroethane		chebi:7587		wikipedia	Nitroethane;	;beilstein	1209324;	;pdbechem	NIE;	;kegg	C01837;	;gmelin	68639;	;formula	C2H5NO2	75.06660;	;cas	79-24-3;	;metacyc	CPD-12077;	;pmid	18491914	24963606;	;reaxys	1209324
chebi:51513				diiodo(methyl)bis(triphenylphosphane)rhodium		InChI=1S/2C18H15P.CH3.2HI.Rh/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;/h2*1-15H;1H3;2*1H;/q;;;;;+2/p-2	WJSLRCCBFZOLNW-UHFFFAOYSA-L	diiodido(methyl)bis(triphenylphosphane)rhodium	C[Rh++](I)(I)([P-](c1ccccc1)(c1ccccc1)c1ccccc1)[P-](c1ccccc1)(c1ccccc1)c1ccccc1	[RhI2Me(PPh3)2]	C37H33I2P2Rh	896.31988				beilstein	4611528;	;gmelin	1201402	1390219;	;molbase	445;	;formula	C37H33I2P2Rh
chebi:37250				(S)-3-hydroxypalmitic acid		272.42350	InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m0/s1	CCCCCCCCCCCCC[C@H](O)CC(O)=O	(S)-beta-hydroxypalmitic acid	(3S)-3-hydroxyhexadecanoic acid	CBWALJHXHCJYTE-HNNXBMFYSA-N	C16H32O3		chebi:37248		beilstein	6478240;	;formula	C16H32O3
chebi:48293				epolamine		2-pyrrolidinoethanol	pyrrolidinoethanol	N-beta-hydroxyethylpyrrolidine	HEP	InChI=1S/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2	2-(pyrrolidin-1-yl)ethanol	C6H13NO	OCCN1CCCC1	1-pyrrolidineethanol	1-(2-hydroxyethyl)pyrrolidine	115.17356	XBRDBODLCHKXHI-UHFFFAOYSA-N				cas	2955-88-6;	;beilstein	102976;	;formula	C6H13NO
chebi:81251				Cinncassiol D4		C20H32O5	HYKMWLWHCAPOKZ-AYPGYIBWSA-N	InChI=1S/C20H32O5/c1-9(2)11-6-13-16(4)8-19(23)17(11,5)20(13,24)15(25-19)14-10(3)12(21)7-18(14,16)22/h9-15,21-24H,6-8H2,1-5H3/t10-,11+,12+,13+,14+,15-,16-,17-,18-,19?,20-/m1/s1	352.46510	CC(C)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@]2(C)[C@@]2(O)C[C@H](O)[C@@H](C)[C@@H]42)[C@@]13C				kegg	C17656;	;formula	C20H32O5
chebi:39213				avermectin insecticide		avermectin insecticides		chebi:39209	chebi:39220		formula	
chebi:57445				thromboxane A2(1-)		thromboxane A2	thromboxane A2 anion	351.45710	(5Z,13E,15S)-9alpha,11alpha-epoxy-15-hydroxythromboxa-5,13-dien-1-oate	CCCCC[C@H](O)\\C=C\\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\\C=C/CCCC([O-])=O	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1	DSNBHJFQCNUKMA-SCKDECHMSA-M	C20H31O5		chebi:62945	chebi:35757		formula	C20H31O5
chebi:73208				2-hexadecanoyl-1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)		PG(14:0/16:0)	1-myristoyl-2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(O)(=O)OC[C@@H](O)CO	InChI=1S/C36H71O10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-36(40)46-34(32-45-47(41,42)44-30-33(38)29-37)31-43-35(39)27-25-23-21-19-17-14-12-10-8-6-4-2/h33-34,37-38H,3-32H2,1-2H3,(H,41,42)/t33-,34+/m0/s1	1-tetradecanoyl-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	C36H71O10P	ZAXBYLHGBBMAAY-SZAHLOSFSA-N	694.91670	(17R,23S)-20,23,24-trihydroxy-20-oxido-14-oxo-15,19,21-trioxa-20lambda(5)-phosphatetracosan-17-yl hexadecanoate		chebi:64961	chebi:87691		formula	C36H71O10P;	;lipid_maps_instance	LMGP04010022
chebi:117485				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		454.516	CMSFJVGZZAIMOJ-NARIEAHCSA-N	InChI=1S/C25H30N2O6/c1-31-15-24(30)27-17-7-8-21-19(11-17)20-12-18(32-22(14-28)25(20)33-21)13-23(29)26-10-9-16-5-3-2-4-6-16/h2-8,11,18,20,22,25,28H,9-10,12-15H2,1H3,(H,26,29)(H,27,30)/t18-,20-,22+,25+/m1/s1	C25H30N2O6	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCCC4=CC=CC=C4				lincs	LSM-28934;	;formula	C25H30N2O6
chebi:52761				zinc-67		[67Zn]	(67)30Zn	Zn	HCHKCACWOHOZIP-NJFSPNSNSA-N	66.92713	InChI=1S/Zn/i1+2	(67)Zn		chebi:30185		formula	Zn
chebi:68911				(16alpha,20R,24S)-2,16,20,25-tetrahydroxy-24-methoxycucurbita-1,5-diene-3,11,22-trione 2-O-beta-D-glucopyranoside		708.83270	VFYMEDSYUASGPF-WLPFVFARSA-N	(4R,9beta,16alpha,24S)-16,20,25-trihydroxy-24-methoxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5-dien-2-yl beta-D-glucopyranoside	C37H56O13	CO[C@@H](CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)C(C)(C)O	InChI=1S/C37H56O13/c1-32(2)17-10-11-22-34(5)14-19(39)29(37(8,47)23(40)13-25(48-9)33(3,4)46)35(34,6)15-24(41)36(22,7)18(17)12-20(30(32)45)49-31-28(44)27(43)26(42)21(16-38)50-31/h10,12,18-19,21-22,25-29,31,38-39,42-44,46-47H,11,13-16H2,1-9H3/t18-,19-,21-,22+,25+,26-,27+,28-,29+,31-,34+,35-,36+,37+/m1/s1		chebi:22798		pmid	22044245;	;formula	C37H56O13;	;reaxys	22123604
chebi:100790				N-[(2S,3R)-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]benzamide		RDQYWFNTQPCNSM-JXQFQVJHSA-N	C[C@@H](CN([C@@H](C)CO)C(=O)C1=CC=CC=C1)[C@H](CN(C)CC2=CC3=C(C=C2)OCO3)OC	InChI=1S/C25H34N2O5/c1-18(13-27(19(2)16-28)25(29)21-8-6-5-7-9-21)24(30-4)15-26(3)14-20-10-11-22-23(12-20)32-17-31-22/h5-12,18-19,24,28H,13-17H2,1-4H3/t18-,19-,24-/m0/s1	C25H34N2O5	442.549				lincs	LSM-12164;	;formula	C25H34N2O5
chebi:99126				2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[oxo(propylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide		CCCNC(=O)N[C@@H]1C=C[C@H](O[C@H]1CO)CC(=O)NCCC2=CC=CC=C2	375.463	C20H29N3O4	InChI=1S/C20H29N3O4/c1-2-11-22-20(26)23-17-9-8-16(27-18(17)14-24)13-19(25)21-12-10-15-6-4-3-5-7-15/h3-9,16-18,24H,2,10-14H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17+,18-/m0/s1	UYZCTKNUILRIOW-KSZLIROESA-N				lincs	LSM-10505;	;formula	C20H29N3O4
chebi:109641				3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoic acid (4-methyl-2-oxo-1-benzopyran-7-yl) ester		InChI=1S/C26H23NO6S/c1-4-27(20-8-6-5-7-9-20)34(30,31)24-15-19(11-10-17(24)2)26(29)32-21-12-13-22-18(3)14-25(28)33-23(22)16-21/h5-16H,4H2,1-3H3	477.531	CCN(C1=CC=CC=C1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OC3=CC4=C(C=C3)C(=CC(=O)O4)C)C	SFHITDRPAVZIPO-UHFFFAOYSA-N	C26H23NO6S				lincs	LSM-21069;	;formula	C26H23NO6S
chebi:72305				teduglutide		ALX-0600	teduglutide	Gattex	CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(O)=O	CILIXQOJUNDIDU-ASQIGDHWSA-N	Gly(2)-GLP-2	Glucagon-like peptide II (2-glycine) (human)	3752.08200	His-Gly-Asp-Gly-Ser-Phe-Ser-Asp-Glu-Met-Asn-Thr-Ile-Leu-Asp-Asn-Leu-Ala-Ala-Arg-Asp-Phe-Ile-Asn-Trp-Leu-Ile-Gln-Thr-Lys-Ile-Thr-Asp	C164H252N44O55S	InChI=1S/C164H252N44O55S/c1-21-77(11)126(156(255)187-95(44-46-114(167)214)141(240)206-130(83(17)211)160(259)186-93(42-33-34-49-165)140(239)202-129(80(14)24-4)159(258)208-131(84(18)212)161(260)200-111(163(262)263)66-125(230)231)203-151(250)100(54-76(9)10)189-145(244)103(57-88-67-175-92-41-32-31-40-90(88)92)192-147(246)105(60-116(169)216)199-157(256)127(78(12)22-2)204-152(251)102(56-87-38-29-26-30-39-87)190-149(248)109(64-123(226)227)195-137(236)94(43-35-50-174-164(171)172)183-134(233)82(16)179-133(232)81(15)180-142(241)98(52-74(5)6)188-146(245)104(59-115(168)215)194-150(249)110(65-124(228)229)196-143(242)99(53-75(7)8)198-158(257)128(79(13)23-3)205-162(261)132(85(19)213)207-153(252)106(61-117(170)217)193-139(238)97(48-51-264-20)185-138(237)96(45-47-120(220)221)184-148(247)108(63-122(224)225)197-155(254)113(72-210)201-144(243)101(55-86-36-27-25-28-37-86)191-154(253)112(71-209)182-119(219)70-177-136(235)107(62-121(222)223)181-118(218)69-176-135(234)91(166)58-89-68-173-73-178-89/h25-32,36-41,67-68,73-85,91,93-113,126-132,175,209-213H,21-24,33-35,42-66,69-72,165-166H2,1-20H3,(H2,167,214)(H2,168,215)(H2,169,216)(H2,170,217)(H,173,178)(H,176,234)(H,177,235)(H,179,232)(H,180,241)(H,181,218)(H,182,219)(H,183,233)(H,184,247)(H,185,237)(H,186,259)(H,187,255)(H,188,245)(H,189,244)(H,190,248)(H,191,253)(H,192,246)(H,193,238)(H,194,249)(H,195,236)(H,196,242)(H,197,254)(H,198,257)(H,199,256)(H,200,260)(H,201,243)(H,202,239)(H,203,250)(H,204,251)(H,205,261)(H,206,240)(H,207,252)(H,208,258)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,262,263)(H4,171,172,174)/t77-,78-,79-,80-,81-,82-,83+,84+,85+,91-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,126-,127-,128-,129-,130-,131-,132-/m0/s1	L-histidylglycyl-L-alpha-aspartylglycyl-L-seryl-L-phenylalanyl-L-seryl-L-alpha-aspartyl-L-alpha-glutamyl-L-methionyl-L-asparaginyl-L-threonyl-L-isoleucyl-L-leucyl-L-alpha-aspartyl-L-asparaginyl-L-leucyl-L-alanyl-L-alanyl-L-arginyl-L-alpha-aspartyl-L-phenylalanyl-L-isoleucyl-L-asparaginyl-L-tryptophyl-L-leucyl-L-isoleucyl-L-glutaminyl-L-threonyl-L-lysyl-L-isoleucyl-L-threonyl-L-aspartic acid	ALX 0600	HGDGSFSDEMNTILDNLAARDFINWLIQTKITD	(Gly2)GLP-2		chebi:15841		wikipedia	Teduglutide;	;kegg	D06053;	;formula	C164H252N44O55S;	;cas	197922-42-2;	;patent	WO2007065147	US2011172152	US2006135424;	;pmid	21153865	23189208	23331163	22951144	23089542	21825090	22570676	22016579	22224470	23333663	22017694	19847163	23059393	23343999	19821509	21154171	22982184	23187965	21317170	19773525;	;reaxys	15460110
chebi:81247				Cinncassiol D1		C20H32O5	InChI=1S/C20H32O5/c1-10(8-21)12-7-13-16(2)9-19(23)18(12,4)20(13,24)15(25-19)14-11(16)5-6-17(14,3)22/h10-15,21-24H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,16-,17-,18+,19?,20+/m0/s1	352.46510	CC(CO)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@]2(C)[C@H]2CC[C@](C)(O)[C@@H]42)[C@@]13C	RZCWUZMNOGOMNA-QWIUCQSISA-N				kegg	C17652;	;formula	C20H32O5
chebi:50766				N,N-dihydroxy amino acid		N,N-dihydroxy amino acids		chebi:50760		formula	
chebi:27500		chebi:1782		4-aminobenzenesulfonic acid		Sulfanilsaeure	sulphanilic acid	C6H7NO3S	InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)	aniline-p-sulphonic acid	p-aminophenylsulfonic acid	HVBSAKJJOYLTQU-UHFFFAOYSA-N	Nc1ccc(cc1)S(O)(=O)=O	aniline-p-sulfonic acid	4-Aminobenzenesulfonic acid	Sulfanilic acid	173.19000	p-Aminobenzenesulfonic acid	4-aminobenzenesulfonic acid		chebi:33557		wikipedia	Sulfanilic_acid;	;beilstein	908765;	;kegg	C06335;	;formula	C6H7NO3S;	;gmelin	101735;	;cas	121-57-3;	;metacyc	CPD-10427;	;reaxys	908765;	;pmid	7200051	24435205	25259503	22764117	2434548
chebi:91777				N-[2-(tert-butylamino)-2-oxo-1-(3-pyridinyl)ethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide		CC(C)(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)C3=CN=CN3	AJXIAISTEXNTHM-UHFFFAOYSA-N	433.547	InChI=1S/C25H31N5O2/c1-24(2,3)18-9-11-19(12-10-18)30(23(32)20-15-27-16-28-20)21(17-8-7-13-26-14-17)22(31)29-25(4,5)6/h7-16,21H,1-6H3,(H,27,28)(H,29,31)	C25H31N5O2				lincs	LSM-1667;	;formula	C25H31N5O2
chebi:58842				N-hydroxytetrahomomethioninate		CSCCCCCCC(NO)C([O-])=O	InChI=1S/C9H19NO3S/c1-14-7-5-3-2-4-6-8(10-13)9(11)12/h8,10,13H,2-7H2,1H3,(H,11,12)/p-1	2-(hydroxyamino)-8-(methylsulfanyl)octanoate	220.30900	C9H18NO3S	CGCGAIDHWUSRHO-UHFFFAOYSA-M		chebi:59258		formula	C9H18NO3S
chebi:38085				2-benzofuran-1(3H)-one		isobenzofuranone	2-benzofuran-1(3H)-one	Phthalolactone	3-oxo-1,3-dihydro-isobenzofuran	C8H6O2	InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2	WNZQDUSMALZDQF-UHFFFAOYSA-N	phthalide	2-Hydroxymethylbenzoic acid, gamma-lactone	134.13200	1(3H)-isobenzofuranone	O=C1OCc2ccccc12	1-Phthalanone		chebi:37581		wikipedia	Phthalide;	;hmdb	HMDB32469;	;formula	C8H6O2;	;cas	87-41-2;	;pmid	23462848;	;reaxys	114632
chebi:113251				LSM-24662		C18H13FN4OS	ZCRVHSPMHWSJDQ-UHFFFAOYSA-N	InChI=1S/C18H13FN4OS/c1-8-12(7-20)17(21)23-15-14-11(9-2-4-10(19)5-3-9)6-13(24)22-18(14)25-16(8)15/h2-5,11H,6H2,1H3,(H2,21,23)(H,22,24)	352.387	CC1=C(C(=NC2=C1SC3=C2C(CC(=O)N3)C4=CC=C(C=C4)F)N)C#N				lincs	LSM-24662;	;formula	C18H13FN4OS
chebi:9332		chebi:102247		sulfamethoxazole		InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)	3-(p-Aminophenylsulfonamido)-5-methylisoxazole	sulphamethoxazole	Gantanol (TN)	253.279	C=1(C=CC(=CC1)N)S(NC=2C=C(ON2)C)(=O)=O	Sulfamethoxazole	4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide	JLKIGFTWXXRPMT-UHFFFAOYSA-N	SMX	3-Sulfanilamido-5-methylisoxazole	4-Amino-N-(5-methyl-3-isoxazolyl)benzenesulfonamide	C10H11N3O3S		chebi:87228	chebi:35358		wikipedia	Sulfamethoxazole;	;lincs	LSM-5422;	;kegg	D00447	C07315;	;hmdb	HMDB15150;	;gmelin	226453;	;formula	C10H11N3O3S;	;cas	723-46-6;	;drugbank	DB01015;	;pmid	23742687	22534821	17311370	15967282	17158933	17442935	8632413	226453	12019187	11350866	7602118	8208693	25851465	15588915	7534104	20564608	3906132	19436870	15497867	17095123	7490723	7731020	6864729	313909	7798534	10969989	23611245	17110110	18958736	23649399	18334600	11431418	7486915	17573190	10891117	10843725	15984773;	;reaxys	226453
chebi:5979				Isoajmaline		CC[C@@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]44C[C@@H](C2[C@H]4O)N3[C@H]1O	InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11+,14+,15+,16?,17+,18-,19+,20-/m1/s1	Isoajmaline	326.433	CJDRUOGAGYHKKD-JZQIZOIBSA-N	C20H26N2O2				cas	6989-79-3;	;kegg	C09217;	;knapsack	C00024344;	;formula	C20H26N2O2
chebi:97309				LSM-8688		InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-15-23-21(31-4)9-7-18(34-23)10-11-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21-,22+,23+/m1/s1	C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC	C25H35N3O6	YDHXSWOLXDIZHC-MQRVUQIVSA-N	473.563		chebi:24995		lincs	LSM-8688;	;formula	C25H35N3O6
chebi:60391				alpha-D-Kdo-(2->8)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc4P-(1->6)-alpha-D-GlcNAc		3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-1-alpha-D-glucopyranose	GKHKTRMPVHYCSJ-MRKOSLCGSA-N	Kdo(2->8)[Kdo(2->4)]Kdo(2->4)Kdo(2->6)GlcNAc4P(1->6)GlcNAcol	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO	C48H77N2O42P	1385.08690	InChI=1S/C48H77N2O42P/c1-13(54)49-25-32(67)29(64)23(84-39(25)69)11-81-40-26(50-14(2)55)33(68)38(92-93(78,79)80)24(85-40)12-83-46(42(72)73)5-21(30(65)36(89-46)19(60)9-53)87-48(44(76)77)6-22(86-47(43(74)75)4-16(57)28(63)35(90-47)18(59)8-52)31(66)37(91-48)20(61)10-82-45(41(70)71)3-15(56)27(62)34(88-45)17(58)7-51/h15-40,51-53,56-69H,3-12H2,1-2H3,(H,49,54)(H,50,55)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H2,78,79,80)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40-,45-,46-,47-,48-/m1/s1				pmid	20000757;	;formula	C48H77N2O42P
chebi:85321				(5E)-5-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one		XSPUVIVTSHCDST-LTGZKZEYSA-N	COc1ccc(\\C=C2/C(=O)N(C(c3ccccc3)S2(=O)=O)c2ccccc2)cc1	InChI=1S/C23H19NO4S/c1-28-20-14-12-17(13-15-20)16-21-22(25)24(19-10-6-3-7-11-19)23(29(21,26)27)18-8-4-2-5-9-18/h2-16,23H,1H3/b21-16+	AC1LLKIB	C23H19NO4S	(5E)-5-[(4-methoxyphenyl)methylidene]-2,3-diphenyl-1lambda(6),3-thiazolidine-1,1,4-trione	405.46600		chebi:35618		pmid	21390037;	;formula	C23H19NO4S
chebi:107755				4-nitro-3-(1H-pyrazol-4-yl)-5-(4-pyrazolylidene)-1,2-dihydropyrazole		C9H7N7O2	InChI=1S/C9H7N7O2/c17-16(18)9-7(5-1-10-11-2-5)14-15-8(9)6-3-12-13-4-6/h1-4,14-15H,(H,10,11)	PICUWJKDCQOUEC-UHFFFAOYSA-N	C1=C(C=NN1)C2=C(C(=C3C=NN=C3)NN2)[N+](=O)[O-]	245.198				lincs	LSM-19132;	;formula	C9H7N7O2
chebi:63102				N(2)-\{3-[2-(2-\{[(1-\{N-[(1-\{3-[2-(2-\{[4-(indol-3-yl)butanoyl]amino\}ethoxy)ethoxy]propanoyl\}piperidin-4-yl)carbonyl]glycyl\}piperidin-4-yl)carbonyl]amino\}ethoxy)ethoxy]propanoyl\}-N(6)-(5-nitro-2-furoyl)lysinamide		N(2)-{3-[2-(2-{[(1-{N-[(1-{3-[2-(2-{[4-(1H-indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]glycyl}piperidin-4-yl)carbonyl]amino}ethoxy)ethoxy]propanoyl}-N(6)-(5-nitro-2-furoyl)lysinamide	C51H74N10O15	YQOPVCVDSMSYEL-UHFFFAOYSA-N	InChI=1S/C51H74N10O15/c52-48(66)41(9-3-4-19-54-51(69)42-11-12-47(76-42)61(70)71)58-44(63)17-26-72-30-32-75-29-21-55-49(67)36-15-24-60(25-16-36)46(65)35-57-50(68)37-13-22-59(23-14-37)45(64)18-27-73-31-33-74-28-20-53-43(62)10-5-6-38-34-56-40-8-2-1-7-39(38)40/h1-2,7-8,11-12,34,36-37,41,56H,3-6,9-10,13-33,35H2,(H2,52,66)(H,53,62)(H,54,69)(H,55,67)(H,57,68)(H,58,63)	NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)CNC(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12	1067.19130		chebi:46774	chebi:47923		pmid	21944756;	;formula	C51H74N10O15
chebi:122614				N-[(4R,7S,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	475.579	C25H37N3O6	InChI=1S/C25H37N3O6/c1-16-12-28(23(29)15-32-4)17(2)14-34-21-10-9-19(26-24(30)18-7-6-8-18)11-20(21)25(31)27(3)13-22(16)33-5/h9-11,16-18,22H,6-8,12-15H2,1-5H3,(H,26,30)/t16-,17+,22-/m0/s1	WEZMNWQXUMSVMO-JKSBSHDWSA-N		chebi:24995		lincs	LSM-34057;	;formula	C25H37N3O6
chebi:97361				1-(3-fluorophenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H31FN4O4	BTAIGOZCFZRKBT-VVBPWWLESA-N	InChI=1S/C24H31FN4O4/c1-15-12-26-16(2)14-33-21-11-19(28-24(31)27-18-7-5-6-17(25)10-18)8-9-20(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22+/m1/s1	458.527	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-8740;	;formula	C24H31FN4O4
chebi:105887				2,2'-spirobi[3,6,7,8-tetrahydro-1H-cyclopenta[g]naphthalene]-5,5'-dione		356.458	AKPUCJQSLKCIIJ-UHFFFAOYSA-N	InChI=1S/C25H24O2/c26-23-5-1-3-15-7-17-11-25(13-19(17)9-21(15)23)12-18-8-16-4-2-6-24(27)22(16)10-20(18)14-25/h7-10H,1-6,11-14H2	C1CC2=CC3=C(CC4(C3)CC5=C(C4)C=C6C(=C5)CCCC6=O)C=C2C(=O)C1	C25H24O2				lincs	LSM-17248;	;formula	C25H24O2
chebi:21976		chebi:7705		o-succinylhomoserine		O-succinylhomoserines	O-Succinylhomoserine	C8H13NO6		chebi:24619		kegg	C05701;	;formula	C8H13NO6
chebi:86716				lignin cw compound-202		C13H16O5	CC(C=1C=CC(=C(C1)OC)OC(C)=O)OC(C)=O	JHWIOSTYNZFFPZ-UHFFFAOYSA-N	InChI=1S/C13H16O5/c1-8(17-9(2)14)11-5-6-12(18-10(3)15)13(7-11)16-4/h5-8H,1-4H3	252.09977361199998		chebi:36054		formula	C13H16O5
chebi:39109				(E)-pyrethrolone		4-hydroxy-3-methyl-2-[(2E)-penta-2,4-dien-1-yl]cyclopent-2-en-1-one	CC1=C(C\\C=C\\C=C)C(=O)CC1O	C11H14O2	178.22766	InChI=1S/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3/b5-4+	IVGYSSJKFLEVIX-SNAWJCMRSA-N		chebi:39107		beilstein	2208019;	;formula	C11H14O2
chebi:9307				succinimide		99.08800	dihydro-3-pyrroline-2,5-dione	2,5-Diketopyrrolidine	KZNICNPSHKQLFF-UHFFFAOYSA-N	C4H5NO2	3,4-dihydropyrrole-2,5-dione	InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)	2,5-dioxopyrrolidine	Succinimide	O=C1CCC(=O)N1	Butanimide	succinic acid imide	2,5-Pyrrolidinedione	pyrrolidine-2,5-dione		chebi:35356		wikipedia	Succinimide;	;cas	123-56-8;	;kegg	C07273	D08532;	;gmelin	2679;	;formula	C4H5NO2;	;beilstein	108440;	;pmid	24448553;	;reaxys	108440
chebi:120604				2-[(2-methoxy-2-oxoethyl)thio]benzoic acid methyl ester		InChI=1S/C11H12O4S/c1-14-10(12)7-16-9-6-4-3-5-8(9)11(13)15-2/h3-6H,7H2,1-2H3	240.277	COC(=O)CSC1=CC=CC=C1C(=O)OC	C11H12O4S	VXMQJUUBNSATNU-UHFFFAOYSA-N				lincs	LSM-32047;	;formula	C11H12O4S
chebi:75107		chebi:4328		datiscetin		WCNLFPKXBGWWDS-UHFFFAOYSA-N	3,5,7,2'-Tetrahydroxyflavone	286.23630	Oc1cc(O)c2c(c1)oc(-c1ccccc1O)c(O)c2=O	3,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-chromen-4-one	3,5,7-Trihydroxy-2-(2-hydroxyphenyl)-4-benzopyrone	C15H10O6	InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H		chebi:52267		kegg	C10036;	;formula	C15H10O6;	;lipid_maps_instance	LMPK12111622;	;cas	480-15-9;	;patent	EP1847265	WO2007082178;	;reaxys	39982;	;knapsack	C00004562
chebi:93435				4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2-pyrano[2,3-h][1]benzopyranone		CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC(=O)C(=C2O)C4=CC=C(C=C4)O)OC)C	C26H26O6	InChI=1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)24-20(23(17)30-5)21(28)19(25(29)31-24)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3	AAKJUGSASOCUFQ-UHFFFAOYSA-N	434.482				lincs	LSM-3838;	;formula	C26H26O6
chebi:102524				butalbital		5-allyl-5-isobutyl-2,4,6(1H,3H,5H)-pyrimidinetrione	butalbarbital	CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O	C11H16N2O3	allylbarbital	allylbarbitone	224.25630	butalbital	5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione	itobarbital	UZVHFVZFNXBMQJ-UHFFFAOYSA-N	5-allyl-5-isobutylbarbituric acid	5-allyl-5-(2'-methyl-n-propyl) barbituric acid	butalbitalum	5-Allyl-5-isobutyl-pyrimidine-2,4,6-trione	5-allyl-5-(2-methylpropyl)barbituric acid	allylbarbituric acid	iso-butylallylbarbituric acid	5-(2-methylpropyl)-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione	5-isobutyl-5-allylbarbituric acid	tetrallobarbital	InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)				wikipedia	Butalbital;	;cas	77-26-9;	;lincs	LSM-5793;	;kegg	D03182;	;hmdb	HMDB14386;	;formula	C11H16N2O3;	;beilstein	202119;	;drugbank	DB00241;	;reaxys	202119;	;pmid	6864729	23682958	24400754
chebi:116213				N-[2-(1-cyclohexenyl)ethyl]-3-(1,3-dioxo-2-isoindolyl)propanamide		326.390	C19H22N2O3	SMOBTKNMJWKWDY-UHFFFAOYSA-N	C1CCC(=CC1)CCNC(=O)CCN2C(=O)C3=CC=CC=C3C2=O	InChI=1S/C19H22N2O3/c22-17(20-12-10-14-6-2-1-3-7-14)11-13-21-18(23)15-8-4-5-9-16(15)19(21)24/h4-6,8-9H,1-3,7,10-13H2,(H,20,22)		chebi:82851		lincs	LSM-27669;	;formula	C19H22N2O3
chebi:8989				SN-38 carboxylate form		CCc1c2Cn3c(cc(c(CO)c3=O)[C@@](O)(CC)C([O-])=O)-c2nc2ccc(O)cc12	SN-38 carboxylate form	C22H21N2O6	409.413	IRKZFHZUIBLGKU-QFIPXVFZSA-M	InChI=1S/C22H22N2O6/c1-3-12-13-7-11(26)5-6-17(13)23-19-14(12)9-24-18(19)8-16(15(10-25)20(24)27)22(30,4-2)21(28)29/h5-8,25-26,30H,3-4,9-10H2,1-2H3,(H,28,29)/p-1/t22-/m0/s1				kegg	C11366;	;formula	C22H21N2O6
chebi:4035				cyhalothrin		ZXQYGBMAQZUVMI-UNOMPAQXSA-N	cyano(3-phenoxyphenyl)methyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate	C23H19ClF3NO3	3-(2-Chloro-3,3,3-trifluoro-1-propenyl)-2,2-dimethylcyclopropanecarboxylic acid cyano(3-phenoxyphenyl)methyl ester	CC1(C)C(\\C=C(/Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1	Cyhalothrin	InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-	449.84981		chebi:18379	chebi:35618	chebi:50351		cas	68085-85-8;	;patent	DE2802962	US4183948;	;kegg	C10983	D07762;	;formula	C23H19ClF3NO3
chebi:34499				9,10,13-TriHOME		C18H34O5	(E)-9,10,13-Trihydroxy-11-octadecenoic acid	9,10,13-trihydroxy-11-octadecenoic acid	9,10,13-Trihydroxyoctadec-11-enoic acid	C(C(CCCCCCCC(O)=O)O)(/C=C/C(CCCCC)O)O	(11E)-9,10,13-trihydroxyoctadec-11-enoic acid	(11E)-9,10,13-trihydroxyoctadecenoic acid	NTVFQBIHLSPEGQ-BUHFOSPRSA-N	InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+	9,10,13-TriHOME	330.460		chebi:25413	chebi:59202	chebi:73765	chebi:15904		kegg	C14835;	;formula	C18H34O5;	;lipid_maps_instance	LMFA02000168;	;cas	29907-57-1;	;reaxys	2282736;	;pmid	21359215
chebi:15681		chebi:12580	chebi:21623	chebi:5227	chebi:10959	chebi:12288	chebi:21147	chebi:15680		alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide		ganglioside GM3	alpha-Neu5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramides	(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	Neu5Ac-alpha2->3Gal-beta1->4Glc-beta1->1'Cer	NeuAcalpha2-3Galbeta1-4Glcbeta1-1'Cer	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	(Gal)1 (Glc)1 (Neu5Ac)1 (Cer)1	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide	GM3	alpha-N-acetylneuraminyl-(2->3)-alpha-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide	(N-Acetylneuraminyl)-D-galactosyl-D-glucosylceramide	C42H73N2O21R	N-Acetylneuraminyl-2,3-alpha-D-galactosyl-1,4-beta-D-glucosylceramide	monosialoganglioside GM3	Hematoside	NeuAc-GM3	942.02980		chebi:36544	chebi:79209		kegg	G00108	C04730;	;pmid	15102521	16341241	3392043	7693874	11093705	16574813	11164910	2714813	9375803	8496625	21149694	1371229	2775195	12950986	15546874	19364317	3864442	11534772	16212238	2449247	167132	15385432	15939439;	;formula	C42H73N2O21R;	;lipid_maps_instance	LMSP0601AJ00
chebi:86843				lignin cw compound-3029		C21H24O6	InChI=1S/C21H24O6/c1-15(22)25-12-11-19(27-16(2)23)18-9-10-20(21(13-18)24-3)26-14-17-7-5-4-6-8-17/h4-10,13,19H,11-12,14H2,1-3H3	RHBXJTACOVUKGY-UHFFFAOYSA-N	372.15728848799995	CC(=O)OCCC(C=1C=CC(=C(C1)OC)OCC2=CC=CC=C2)OC(C)=O		chebi:33308		formula	C21H24O6
chebi:94378				(4R,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide		C23H27N3O7	ZZZRUAITSXLWBH-PGBZFOFMSA-N	457.477	InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,14,16-17,27,33H,7-8H2,1-4H3,(H2,24,32)/t9?,11?,14?,16?,17-,23-/m1/s1	CN(C)[C@@H]1C2CC3CC4=C(C=CC(=C4C(=O)C3C(=O)[C@]2(C(=O)C(C1=O)C(=O)N)O)O)N(C)C				lincs	LSM-5049;	;formula	C23H27N3O7
chebi:99849				LSM-11228		CN1C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	DIIJYNJFSHJSFY-AYEHBTSNSA-N	InChI=1S/C29H35N3O5/c1-31-19-26-25(35-3)13-12-23(37-26)14-15-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23+,25-,26-/m0/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-11228;	;formula	C29H35N3O5
chebi:125493				N-methyl-3-[2-(trifluoromethyl)-10-phenothiazinyl]-1-propanamine		OJLFFESELHQPKS-UHFFFAOYSA-N	CNCCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F	338.392	C17H17F3N2S	InChI=1S/C17H17F3N2S/c1-21-9-4-10-22-13-5-2-3-6-15(13)23-16-8-7-12(11-14(16)22)17(18,19)20/h2-3,5-8,11,21H,4,9-10H2,1H3				lincs	LSM-36995;	;formula	C17H17F3N2S
chebi:113819				3-cyclohexyl-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		QXYCJPXUIIEYFH-WDCWYOMISA-N	C34H43N5O5	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)C(=O)NC5CCCCC5)[C@@H](C)CO	InChI=1S/C34H43N5O5/c1-22-19-39(23(2)21-40)32(41)28-18-26(35-33(42)37-29-15-9-11-24-10-7-8-14-27(24)29)16-17-30(28)44-31(22)20-38(3)34(43)36-25-12-5-4-6-13-25/h7-11,14-18,22-23,25,31,40H,4-6,12-13,19-21H2,1-3H3,(H,36,43)(H2,35,37,42)/t22-,23-,31+/m0/s1	601.737				lincs	LSM-25251;	;formula	C34H43N5O5
chebi:78604				ursodeoxycholate		InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1	(3alpha,5beta,7beta)-3,7-dihydroxycholan-24-oate	C24H39O4	391.56460	RUDATBOHQWOJDD-UZVSRGJWSA-M	C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	3alpha,7beta-dihydroxy-5beta-cholan-24-oate		chebi:36235	chebi:131878		reaxys	5305486;	;formula	C24H39O4
chebi:17919		chebi:20101	chebi:1571	chebi:11846		3-mercapto-2-mercaptomethylpropanoic acid		3-Mercapto-2-mercaptomethylpropanoate	OC(=O)C(CS)CS	3-sulfanyl-2-(sulfanylmethyl)propanoic acid	InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)	152.23712	KRHAHEQEKNJCSD-UHFFFAOYSA-N	3-mercapto-2-mercaptomethylpropanoic acid	C4H8O2S2		chebi:23853	chebi:33576		kegg	C04371;	;knapsack	C00000305;	;formula	C4H8O2S2
chebi:40850				8-azaxanthine		2,6-Dioxy-8-azapurine	InChI=1S/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)	Xanthazol	8-AZAXANTHINE	3H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione	C4H3N5O2	Azaxanthine	153.09912	O=c1[nH]c2nn[nH]c2c(=O)[nH]1	KVGVQTOQSNJTJI-UHFFFAOYSA-N	2,3-dihydrotriazolo[4,5-e]pyrimidine-5,7-dione				cas	1468-26-4;	;drugbank	DB01875;	;pdbechem	AZA;	;beilstein	515757;	;formula	C4H3N5O2
chebi:37617				aldehydo-L-galactose		180.15588	C6H12O6	[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal	aldehydo-L-galacto-hexose	InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m1/s1	GZCGUPFRVQAUEE-DPYQTVNSSA-N	aldehydo-L-galactose		chebi:37618	chebi:37662		beilstein	1724622;	;formula	C6H12O6
chebi:89759				TG(16:0/16:0/18:1(9Z))[iso3]		TG(16:0/16:0/18:1)	(2R)-2,3-bis(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate	TAG(16:0/16:0/18:1n9)	O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCCCC	1-Palmitoyl-2-palmitoyl-3-oleoyl-glycerol	TG(50:1)	Triacylglycerol	Tracylglycerol(16:0/16:0/18:1w9)	C53H100O6	833.360	YHMDGPZOSGBQRH-YYSBDVFPSA-N	TG(16:0/16:0/18:1n9)	Tracylglycerol(50:1)	TAG(16:0/16:0/18:1w9)	TG(16:0/16:0/18:1w9)	TAG(50:1)	InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h25-26,50H,4-24,27-49H2,1-3H3/b26-25-/t50-/m1/s1	Tracylglycerol(16:0/16:0/18:1)	Triglyceride	TAG(16:0/16:0/18:1)	Tracylglycerol(16:0/16:0/18:1n9)		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05360;	;metacyc	Triacylglycerols;	;formula	C53H100O6;	;pmid	20671299
chebi:106667				4-fluoro-N-[(4R,7S,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C27H34FN3O6	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	UCVRUKRGUKDLJG-HOOSLVGPSA-N	515.575	InChI=1S/C27H34FN3O6/c1-17-13-31(25(32)16-35-4)18(2)15-37-23-11-10-21(29-26(33)19-6-8-20(28)9-7-19)12-22(23)27(34)30(3)14-24(17)36-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,29,33)/t17-,18+,24+/m0/s1		chebi:24995		lincs	LSM-18025;	;formula	C27H34FN3O6
chebi:125502				11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol		CN(C)CCCN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)O	296.407	C19H24N2O	ROTCPJFWLNDKHU-UHFFFAOYSA-N	InChI=1S/C19H24N2O/c1-20(2)12-5-13-21-18-7-4-3-6-15(18)8-9-16-14-17(22)10-11-19(16)21/h3-4,6-7,10-11,14,22H,5,8-9,12-13H2,1-2H3				lincs	LSM-37006;	;formula	C19H24N2O
chebi:73650				Pro-Trp-Val-Gly		PWVG	C23H31N5O5	MMFLWRSVOVXBDP-BJLQDIEVSA-N	InChI=1S/C23H31N5O5/c1-13(2)20(23(33)26-12-19(29)30)28-22(32)18(27-21(31)17-8-5-9-24-17)10-14-11-25-16-7-4-3-6-15(14)16/h3-4,6-7,11,13,17-18,20,24-25H,5,8-10,12H2,1-2H3,(H,26,33)(H,27,31)(H,28,32)(H,29,30)/t17-,18-,20-/m0/s1	P-W-V-G	L-prolyl-L-tryptophyl-L-valylglycine	L-Pro-L-Trp-L-Val-Gly	CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)NCC(O)=O	457.52270		chebi:48030		formula	C23H31N5O5
chebi:62692				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc		1883.66570	C70H118N2O56	DINOPBPYOCMGGD-ZGFWTNSWSA-N	alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-beta-GlcNAc	alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	Mana1-2Mana1-6(Mana1-2Mana1-3)Mana1-6(Mana1-2Mana1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	InChI=1S/C70H118N2O56/c1-14(82)71-27-38(93)52(23(10-80)110-60(27)107)121-61-28(72-15(2)83)39(94)53(24(11-81)118-61)122-66-51(106)55(124-69-59(46(101)35(90)21(8-78)116-69)128-70-58(45(100)34(89)22(9-79)117-70)127-65-49(104)42(97)31(86)18(5-75)113-65)37(92)26(120-66)12-108-62-50(105)54(123-68-57(44(99)33(88)20(7-77)115-68)126-64-48(103)41(96)30(85)17(4-74)112-64)36(91)25(119-62)13-109-67-56(43(98)32(87)19(6-76)114-67)125-63-47(102)40(95)29(84)16(3-73)111-63/h16-70,73-81,84-107H,3-13H2,1-2H3,(H,71,82)(H,72,83)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,59+,60-,61+,62+,63-,64-,65-,66+,67+,68-,69-,70-/m1/s1	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O		chebi:59579		pmid	7954510	12829775	8581896	16174734	25568069	2429766	19443021;	;formula	C70H118N2O56;	;reaxys	5725640
chebi:120434				LSM-31877		C25H22N2O7	CC1=CC(=NO1)N2C(C(C(=O)C2=O)C(=O)C3=CC(=C(C=C3)OC)C)C4=CC=C(C=C4)C(=O)OC	462.452	KMPKGSNEMVQEBM-UHFFFAOYSA-N	InChI=1S/C25H22N2O7/c1-13-11-17(9-10-18(13)32-3)22(28)20-21(15-5-7-16(8-6-15)25(31)33-4)27(24(30)23(20)29)19-12-14(2)34-26-19/h5-12,20-21H,1-4H3		chebi:76224		lincs	LSM-31877;	;formula	C25H22N2O7
chebi:132778				1-linoleoyl-2-oleoyl-3-isoheptadecanoyl-sn-glycerol		InChI=1S/C56H102O6/c1-5-7-9-11-13-15-17-19-21-23-27-31-35-39-43-47-54(57)60-50-53(51-61-55(58)48-44-40-36-32-29-25-26-30-34-38-42-46-52(3)4)62-56(59)49-45-41-37-33-28-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,52-53H,5-12,14,16-18,23-51H2,1-4H3/b15-13-,21-19-,22-20-/t53-/m1/s1	TG(18:2/18:1/17:0Delta)	871.408	3-[(15-methylhexadecanoyl)oxy]-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (9Z,12Z)-octadeca-9,12-dienoate	C56H102O6	O(C[C@@H](OC(CCCCCCC/C=C\\CCCCCCCC)=O)COC(CCCCCCCCCCCCCC(C)C)=O)C(=O)CCCCCCC/C=C\\C/C=C\\CCCCC	YCZDXXPSFLIESY-MAOFJTBQSA-N	TAG(18:2/18:1/17:0Delta)	1-[(9Z,12Z)-octadecadienoyl]-2-[(9Z)-octadecenoyl]-3-(15-methylhexadecanoyl)-sn-glycerol		chebi:64615	chebi:85738		pmid	23475189;	;formula	C56H102O6
chebi:76093				3-O-(cis-4-coumaroyl)-beta-D-glucopyranose		3-(cis-4-coumaroyl)-beta-D-glucose	BYOUHUPERRXZGM-XKHXFKQHSA-N	C15H18O8	3-O-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranose	326.29860	OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OC(=O)\\C=C/c2ccc(O)cc2)[C@@H]1O	InChI=1S/C15H18O8/c16-7-10-12(19)14(13(20)15(21)22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3-/t10-,12-,13-,14+,15-/m1/s1	3-O-(cis-4-coumaroyl)-beta-D-glucose		chebi:36087		reaxys	3086192;	;formula	C15H18O8
chebi:93239				8-hydroxy-5-quinolinecarboxylic acid		InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)	189.168	C1=CC2=C(C=CC(=C2N=C1)O)C(=O)O	JGRPKOGHYBAVMW-UHFFFAOYSA-N	C10H7NO3				lincs	LSM-3578;	;formula	C10H7NO3
chebi:50305		chebi:45070	chebi:8280		podophyllotoxin		414.40530	Podophyllinic acid lactone	Podofilox	InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1	[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(OC)c(OC)c1)c1cc3OCOc3cc1[C@@H]2O	(-)-podophyllotoxin	C22H22O8	PPT	(5R,5aR,8aR,9R)-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one	Podophyllotoxin 7	Podophyllotoxin	YJGVMLPVUAXIQN-XVVDYKMHSA-N	9-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL)-5,8,8A,9-TETRAHYDROFURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-6(5AH)-ONE	Condylox				wikipedia	Podophyllotoxin;	;lincs	LSM-3055;	;kegg	D05529	C10874;	;hmdb	HMDB31452;	;formula	C22H22O8	414.40530;	;cas	518-28-5;	;drugbank	DB01179;	;pdbechem	POD;	;pmid	15803102	22621772	23798883	8112825	23161544;	;knapsack	C00000610;	;reaxys	99163
chebi:3276				CMP-2-aminoethylphosphonate		CMPciliatine	430.245	NCCP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O	FBADRUOBFLBKJQ-PEBGCTIMSA-N	C11H20N4O10P2	CMP-2-aminoethylphosphonate	InChI=1S/C11H20N4O10P2/c12-2-4-26(19,20)25-27(21,22)23-5-6-8(16)9(17)10(24-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1				kegg	C05673;	;formula	C11H20N4O10P2
chebi:10052				Xaa-His		Xaa-His	211.198	C8H11N4O3R	N[C@@H]([*])C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O				kegg	C01462;	;formula	C8H11N4O3R
chebi:57339				3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA(5-)		CC(C)=CCC\\C(CC([O-])=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA	BVEJAKPMABGOEE-JQQGIELXSA-I	956.72100	InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b19-13+/t20-,25-,26-,27+,31-/m1/s1	C32H45N7O19P3S				formula	C32H45N7O19P3S
chebi:28253		chebi:21559	chebi:7156		N-Acetyl-L-phenylalanyl-L-diiodotyrosine		DWIHCEZUWCRUES-IRXDYDNUSA-N	CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O	InChI=1S/C20H20I2N2O5/c1-11(25)23-16(9-12-5-3-2-4-6-12)19(27)24-17(20(28)29)10-13-7-14(21)18(26)15(22)8-13/h2-8,16-17,26H,9-10H2,1H3,(H,23,25)(H,24,27)(H,28,29)/t16-,17-/m0/s1	N-Acetyl-L-phenylalanyl-L-diiodotyrosine	622.193	N-acetyl-L-phenylalanyl-L-diiodotyrosine	C20H20I2N2O5		chebi:46761	chebi:23796		kegg	C04418;	;formula	C20H20I2N2O5
chebi:81257				3-phenylpropyl acetate		InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3	178.228	C(CCOC(C)=O)C1=CC=CC=C1	C11H14O2	JRJGKUTZNBZHNK-UHFFFAOYSA-N	3-phenylpropyl acetate		chebi:47622		cas	122-72-5;	;kegg	C17663;	;reaxys	744307;	;formula	C11H14O2;	;pmid	21417409	22414651
chebi:106377				(2R,3R)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C27H36FN3O4/c1-18-14-31(19(2)17-32)27(33)24-12-22(21-5-4-6-23(28)11-21)13-29-26(24)35-25(18)16-30(3)15-20-7-9-34-10-8-20/h4-6,11-13,18-20,25,32H,7-10,14-17H2,1-3H3/t18-,19-,25+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@H]1CN(C)CC4CCOCC4)[C@H](C)CO	C27H36FN3O4	IPGCYDACBMVSLM-RRQZXNHTSA-N	485.592				lincs	LSM-17736;	;formula	C27H36FN3O4
chebi:122207				4-methyl-N-[(3-methyl-1-phenylbutylidene)amino]benzamide		YLMSDVHSLHREPW-UHFFFAOYSA-N	C19H22N2O	CC1=CC=C(C=C1)C(=O)NN=C(CC(C)C)C2=CC=CC=C2	InChI=1S/C19H22N2O/c1-14(2)13-18(16-7-5-4-6-8-16)20-21-19(22)17-11-9-15(3)10-12-17/h4-12,14H,13H2,1-3H3,(H,21,22)	294.391		chebi:22723		lincs	LSM-33650;	;formula	C19H22N2O
chebi:66747				phomacin B		IXONDWQZWWLZDF-ZCMVJGEESA-N	431.56500	C25H37NO5	(3Z,5S,7S,9E,10aS,13S,13aS,14S,16aR)-5-hydroxy-7-(hydroxymethyl)-9,12,13-trimethyl-14-(2-methylpropyl)-6,7,8,10a,13,13a,14,15-octahydro-2H-oxacyclododecino[2,3-d]isoindole-2,16(5H)-dione	InChI=1S/C25H37NO5/c1-14(2)8-21-23-17(5)16(4)11-19-10-15(3)9-18(13-27)12-20(28)6-7-22(29)31-25(19,23)24(30)26-21/h6-7,10-11,14,17-21,23,27-28H,8-9,12-13H2,1-5H3,(H,26,30)/b7-6-,15-10+/t17-,18+,19+,20-,21+,23+,25-/m1/s1	[H][C@]12C=C(C)[C@@H](C)[C@@]3([H])[C@H](CC(C)C)NC(=O)[C@@]13OC(=O)\\C=C/[C@@H](O)C[C@@H](CO)C\\C(C)=C\\2		chebi:25105		pmid	11671521;	;formula	C25H37NO5
chebi:91694				(4aR,5aS,8aR,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one		InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18?,19-,21-,22?,23+/m0/s1	394.464	COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7C4N2C(=O)CC7OCC=C6C5)OC	C23H26N2O4	RRKTZKIUPZVBMF-PLNGPGDESA-N				lincs	LSM-1539;	;formula	C23H26N2O4
chebi:82546				Tris(1-aziridinyl)phosphine oxide		TEPA	C6H12N3OP	O=P(N1CC1)(N1CC1)N1CC1	InChI=1S/C6H12N3OP/c10-11(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2	173.15270	FYAMXEPQQLNQDM-UHFFFAOYSA-N	APO				cas	545-55-1;	;kegg	C19543;	;formula	C6H12N3OP
chebi:113339				1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C20H36N6O4/c1-14(2)21-20(29)24(5)11-18-15(3)9-26(16(4)12-27)19(28)7-6-8-25-10-17(13-30-18)22-23-25/h10,14-16,18,27H,6-9,11-13H2,1-5H3,(H,21,29)/t15-,16+,18-/m0/s1	C20H36N6O4	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC(C)C)N=N2)[C@H](C)CO	UNRRBHFUILMFRI-JZXOWHBKSA-N	424.538		chebi:24995		lincs	LSM-24750;	;formula	C20H36N6O4
chebi:130462				1-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		InChI=1S/C22H36N4O4/c1-14(2)23-22(29)24-18-7-8-19-17(9-18)10-21(28)26(16(4)13-27)11-15(3)20(30-19)12-25(5)6/h7-9,14-16,20,27H,10-13H2,1-6H3,(H2,23,24,29)/t15-,16+,20+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C)[C@H](C)CO	C22H36N4O4	420.546	VNWGQZGENSFMNJ-RZQQEMMASA-N		chebi:35618		lincs	LSM-42011;	;formula	C22H36N4O4
chebi:126675				(8R,9S,10S)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		C26H31N3O3	ONYAVZAYLWWDRV-MNVNNWCQSA-N	C[C@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4)O	InChI=1S/C26H31N3O3/c1-19(31)9-10-20-11-13-21(14-12-20)25-23-17-28(15-5-6-16-29(23)24(25)18-30)26(32)27-22-7-3-2-4-8-22/h2-4,7-8,11-14,19,23-25,30-31H,5-6,15-18H2,1H3,(H,27,32)/t19-,23+,24-,25+/m1/s1	433.544				lincs	LSM-38238;	;formula	C26H31N3O3
chebi:33557				aminobenzenesulfonic acid		aminobenzenesulfonic acids	C6H7NO3S	aminobenzenesulfonic acid		chebi:37793	chebi:33555		formula	C6H7NO3S
chebi:70026				5-hydroxy-3-(4-hydroxy-3-methyl-but-2-enyl)-8,8-dimethyl-2-(2,4,5-trihydroxy-phenyl)-8H-pyrano[2,3-f]chromen-4-one		C25H24O8	452.45330	InChI=1S/C25H24O8/c1-12(11-26)4-5-14-22(31)21-19(30)10-20-13(6-7-25(2,3)33-20)24(21)32-23(14)15-8-17(28)18(29)9-16(15)27/h4,6-10,26-30H,5,11H2,1-3H3/b12-4-	UTYRRYOOGHLXNT-QCDXTXTGSA-N	C\\C(CO)=C\\Cc1c(oc2c3C=CC(C)(C)Oc3cc(O)c2c1=O)-c1cc(O)c(O)cc1O	5-hydroxy-3-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-8,8-dimethyl-2-(2,4,5-trihydroxyphenyl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one				reaxys	26277670;	;formula	C25H24O8;	;pmid	21275386
chebi:76978		chebi:32258		trioctanoin		Glycerol trioctanoin	Caprylin	trioctanoylglyceride	Tricaprylin	Caprylic acid triglyceride	Tricapryloylglycerol	Octanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester	Octanoic acid triglyceride	Glycerol tricaprylate	Tricaprylyl glycerin	Octanoic acid, 1,2,3-propanetriyl ester	Glycerol trioctanoate	470.68230	Tricaprilin	Caprylic acid, 1,2,3-propanetriyl ester	Tricaprylic glyceride	Caprylic triglyceride	Glyceryl tricaprylate	propane-1,2,3-triyl trioctanoate	TG(8:0/8:0/8:0)	Glycerin tricaprylate	Axona	Trioctanoylglycerol	VLPFTAMPNXLGLX-UHFFFAOYSA-N	InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3	1,2,3-Propanetriol trioctanoate	C27H50O6	CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC	1,2,3-trioctanoylglycerol		chebi:17855	chebi:87657		wikipedia	Axona;	;cas	538-23-8;	;kegg	C13044	D01587;	;hmdb	HMDB11187;	;formula	C27H50O6;	;beilstein	1717202;	;pmid	100603	884170	3752242	24169853	21262136	6616756;	;reaxys	1717202
chebi:97607				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CCC3=CC=CC=C3)C)OC)C	IOFIBAZLXDARLU-IPVFLDMMSA-N	InChI=1S/C28H39N3O4/c1-6-27(32)29-23-12-13-24-25(16-23)35-19-21(3)31(15-14-22-10-8-7-9-11-22)17-20(2)26(34-5)18-30(4)28(24)33/h7-13,16,20-21,26H,6,14-15,17-19H2,1-5H3,(H,29,32)/t20-,21-,26-/m1/s1	C28H39N3O4	481.628		chebi:24995		lincs	LSM-8986;	;formula	C28H39N3O4
chebi:80153				3',4'-Dihydrorhodovibrin		HZZSQEYTDMZTNV-LPPVHDQUSA-N	COC(C)(C)CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCCC(C)(C)O	InChI=1S/C41H62O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-17,20-29,42H,18-19,30-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+	C41H62O2	586.92980				kegg	C15887;	;formula	C41H62O2
chebi:30174				perboric acid		dihydrogen tetrahydroxo-di-mu-peroxo-diborate(2-)	tetrahydroxo-di-(mu-peroxo)diboric(2-) acid	H2B2(O2)2(OH)4	dihydrogen(tetrahydroxidodi-mu-peroxido-diborate)	perboric acid	InChI=1S/B2H4O8/c3-1(4)7-9-2(5,6)10-8-1/h3-6H/q-2/p+2	H6B2O8	PNIJRIIGBGFYHF-UHFFFAOYSA-P	[H+].[H+].O[B-]1(O)OO[B-](O)(O)OO1	155.66484	H2[(OH)2B(mu-OO)2B(OH)2]				formula	H6B2O8
chebi:87081				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-\{alpha-L-Fucp-(1->4)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)\}-beta-D-Galp-(1->4)-D-Glcp		beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-{alpha-L-Fuc-(1->4)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->3)}-beta-D-Gal-(1->4)-D-Glc	1365.24510	C52H88N2O39	6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	Galb1-4GlcNAcb1-6(Fuca1-4(Fuca1-2Galb1-3)GlcNAcb1-3)Galb1-4Glc	QPJCYTWOHSICDR-VNEGYPHSSA-N	alpha-L-fucosyl-(1->4)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl-(1->4)-D-glucose	InChI=1S/C52H88N2O39/c1-11-23(62)29(68)35(74)48(80-11)90-41-19(9-59)86-47(22(54-14(4)61)42(41)91-52-44(32(71)26(65)16(6-56)84-52)93-49-36(75)30(69)24(63)12(2)81-49)92-43-27(66)20(87-51(38(43)77)89-40-17(7-57)82-45(78)34(73)33(40)72)10-79-46-21(53-13(3)60)28(67)39(18(8-58)85-46)88-50-37(76)31(70)25(64)15(5-55)83-50/h11-12,15-52,55-59,62-78H,5-10H2,1-4H3,(H,53,60)(H,54,61)/t11-,12-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,39+,40+,41+,42+,43-,44+,45?,46+,47-,48-,49-,50-,51-,52-/m0/s1	alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O				pmid	25568069;	;formula	C52H88N2O39
chebi:94197				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		660.782	APTVJNKPZZAJMD-FXZPAHAQSA-N	InChI=1S/C35H40N4O7S/c1-22-18-26(16-17-31(22)45-5)47(43,44)38(4)20-32-23(2)19-39(24(3)21-40)34(41)28-13-9-15-30(33(28)46-32)37-35(42)36-29-14-8-11-25-10-6-7-12-27(25)29/h6-18,23-24,32,40H,19-21H2,1-5H3,(H2,36,37,42)/t23-,24+,32+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C5=CC(=C(C=C5)OC)C)[C@@H](C)CO	C35H40N4O7S				lincs	LSM-4817;	;formula	C35H40N4O7S
chebi:42024				N(6)-dansyl-L-lysine		VQPRNSWQIAHPMS-HNNXBMFYSA-N	Dansyllysine	Dns-lysine	N(6)-{[5-(dimethylamino)-1-naphthyl]sulfonyl}-L-lysine	379.47400	CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCC[C@H](N)C(O)=O	InChI=1S/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/t15-/m0/s1	N(epsilon)-Dansyl-L-lysine	C18H25N3O4S		chebi:83822		cas	1101-84-4;	;formula	C18H25N3O4S;	;drugbank	DB04676;	;beilstein	2786589;	;pdb	1WZ1;	;pmid	16019026
chebi:100268				1-(3-chlorophenyl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(phenylmethyl)-1-triazolyl]ethyl]-3-oxanyl]urea		QIJBHKKZJCMHEO-XPWALMASSA-N	469.965	C24H28ClN5O3	C1C[C@@H]([C@H](O[C@H]1CCN2C=C(N=N2)CC3=CC=CC=C3)CO)NC(=O)NC4=CC(=CC=C4)Cl	InChI=1S/C24H28ClN5O3/c25-18-7-4-8-19(14-18)26-24(32)27-22-10-9-21(33-23(22)16-31)11-12-30-15-20(28-29-30)13-17-5-2-1-3-6-17/h1-8,14-15,21-23,31H,9-13,16H2,(H2,26,27,32)/t21-,22+,23-/m1/s1				lincs	LSM-11643;	;formula	C24H28ClN5O3
chebi:82627				15(R)-HPETE		(15R)-HPETE	C20H32O4	BFWYTORDSFIVKP-UDQWCNDOSA-N	(5Z,8Z,11Z,13E,15R)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid	(5Z,8Z,11Z,13E,15R)-15-hydroperoxyicosatetraenoic acid	336.46570	InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,17-14+/t19-/m1/s1	(5Z,8Z,11Z,13E,15R)-15-hydroperoxyeicosatetraenoic acid	CCCCC[C@@H](OO)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O		chebi:24644		metacyc	CPD-15850;	;pmid	9048568;	;formula	C20H32O4;	;reaxys	5347290
chebi:69949				(1R,3S,4S,7E,11S,12S,14S)-14-Acetoxy-3,4-epoxy-7,18-dolabelladiene		InChI=1S/C22H34O3/c1-14(2)17-12-19(24-16(4)23)21(5)13-20-22(6,25-20)11-7-8-15(3)9-10-18(17)21/h8,17-20H,1,7,9-13H2,2-6H3/b15-8+/t17-,18+,19+,20+,21-,22+/m1/s1	[H][C@]12C[C@@]3(C)[C@H](C[C@H](C(C)=C)[C@]3([H])CCC(C)=CCC[C@]1(C)O2)OC(C)=O	C22H34O3	UVAWBGLQQAGQHW-SKMPXITJSA-N	346.50360		chebi:33308		pmid	21190330;	;formula	C22H34O3
chebi:128034				LSM-39590		C22H26N2O3S	InChI=1S/C22H26N2O3S/c1-3-4-16-7-10-20-19(13-16)22-18(21(14-25)23-20)11-12-24(22)28(26,27)17-8-5-15(2)6-9-17/h3-10,13,18,21-23,25H,11-12,14H2,1-2H3/t18-,21+,22-/m1/s1	398.520	CC=CC1=CC2=C(C=C1)N[C@H]([C@@H]3[C@H]2N(CC3)S(=O)(=O)C4=CC=C(C=C4)C)CO	OOFBFCVUWHAFML-BVYCBKJFSA-N				lincs	LSM-39590;	;formula	C22H26N2O3S
chebi:65803				dorsilurin F		C30H34O6	BHIMYJSCHPQEQT-UHFFFAOYSA-N	6,8,4'-triprenyl-5,7,3'-trihydroxyflavonol	490.58740	CC(C)=CCc1ccc(cc1O)-c1oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2c(=O)c1O	InChI=1S/C30H34O6/c1-16(2)7-10-19-11-12-20(15-23(19)31)29-28(35)27(34)24-26(33)21(13-8-17(3)4)25(32)22(30(24)36-29)14-9-18(5)6/h7-9,11-12,15,31-33,35H,10,13-14H2,1-6H3	3,5,7-trihydroxy-2-[3-hydroxy-4-(3-methylbut-2-en-1-yl)phenyl]-6,8-bis(3-methylbut-2-en-1-yl)-4H-chromen-4-one		chebi:52267		reaxys	19384763;	;formula	C30H34O6;	;pmid	19061390
chebi:101837				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]methanesulfonamide		CN1CCN(CC1)C(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C	439.528	C20H29N3O6S	LHGLZDQGJZRLBC-VKSDOSABSA-N	InChI=1S/C20H29N3O6S/c1-22-5-7-23(8-6-22)19(25)11-14-10-16-15-9-13(21-30(2,26)27)3-4-17(15)29-20(16)18(12-24)28-14/h3-4,9,14,16,18,20-21,24H,5-8,10-12H2,1-2H3/t14-,16+,18+,20-/m1/s1		chebi:35358		lincs	LSM-13199;	;formula	C20H29N3O6S
chebi:111884				2,2,2-trifluoro-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C25H33F3N4O5S	LYNCQHBDOFOCAR-PMAPCBKXSA-N	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3	558.616	InChI=1S/C25H33F3N4O5S/c1-17-12-32(13-20-7-5-6-10-29-20)18(2)15-37-22-11-19(30-38(34,35)16-25(26,27)28)8-9-21(22)24(33)31(3)14-23(17)36-4/h5-11,17-18,23,30H,12-16H2,1-4H3/t17-,18-,23-/m1/s1		chebi:24995		lincs	LSM-23297;	;formula	C25H33F3N4O5S
chebi:98031				(3R,6aR,8R,10aR)-N-(1,3-benzodioxol-5-yl)-3-hydroxy-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		490.550	C24H34N4O7	InChI=1S/C24H34N4O7/c1-26-6-8-27(9-7-26)23(30)11-18-3-4-19-22(35-18)14-32-13-17(29)12-28(19)24(31)25-16-2-5-20-21(10-16)34-15-33-20/h2,5,10,17-19,22,29H,3-4,6-9,11-15H2,1H3,(H,25,31)/t17-,18-,19-,22+/m1/s1	CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)NC4=CC5=C(C=C4)OCO5)O	QICYWJCDSALLPT-YXTQBTIXSA-N				lincs	LSM-9410;	;formula	C24H34N4O7
chebi:86830				lignin cw compound-3016		InChI=1S/C24H24O8/c1-12(25)31-19-6-5-14(8-20(19)28-3)23-16-10-22(32-13(2)26)21(29-4)9-15(16)7-17-18(23)11-30-24(17)27/h5-6,8-10,17-18,23H,7,11H2,1-4H3	CC(=O)OC=1C=CC(=CC1OC)C2C3=CC(=C(C=C3CC4C2COC4=O)OC)OC(C)=O	440.147117728	C24H24O8	LFKHGQCTOISGLY-UHFFFAOYSA-N				formula	C24H24O8
chebi:9960				Vernodalol		392.401	Vernodalol	InChI=1S/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3/t13-,14+,15+,16-,20+/m0/s1	FZALQGCQQJLGKE-BBNZOYGDSA-N	COC(=O)C(=C)[C@H]1[C@H](O)[C@H]2C(=C)C(=O)OC[C@]2(C[C@@H]1OC(=O)C(=C)CO)C=C	C20H24O8				cas	65388-17-2;	;kegg	C09577;	;knapsack	C00003385;	;formula	C20H24O8
chebi:100831				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3-oxanyl]-3-pyridinecarboxamide		397.468	YSDDRAAKFDNITG-XLNTUCKNSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3	C22H27N3O4	InChI=1S/C22H27N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-8,11,13,15,18-20,26H,9-10,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18-,19-,20+/m1/s1				lincs	LSM-12205;	;formula	C22H27N3O4
chebi:119947				5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid [2-[(1,1-dioxo-3-thiolanyl)-(2-methylpropyl)amino]-2-oxoethyl] ester		CC(C)CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)C2=CC3=C(S2)CCC3	C18H25NO5S2	RDUQAOLDJRZPCF-UHFFFAOYSA-N	InChI=1S/C18H25NO5S2/c1-12(2)9-19(14-6-7-26(22,23)11-14)17(20)10-24-18(21)16-8-13-4-3-5-15(13)25-16/h8,12,14H,3-7,9-11H2,1-2H3	399.528		chebi:48436		lincs	LSM-31390;	;formula	C18H25NO5S2
chebi:126487				N-[[(2R,3R)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		505.629	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO	C25H35N3O6S	OMQHFJKBCUHLTI-PNCHPQGNSA-N	InChI=1S/C25H35N3O6S/c1-17-14-28(18(2)16-29)25(30)21-8-7-9-22(26(3)4)24(21)34-23(17)15-27(5)35(31,32)20-12-10-19(33-6)11-13-20/h7-13,17-18,23,29H,14-16H2,1-6H3/t17-,18-,23+/m1/s1		chebi:35358		lincs	LSM-38051;	;formula	C25H35N3O6S
chebi:119821				5-amino-4-(1,3-benzodioxol-5-ylhydrazo)-3-pyrazolone		C10H9N5O3	InChI=1S/C10H9N5O3/c11-9-8(10(16)15-14-9)13-12-5-1-2-6-7(3-5)18-4-17-6/h1-3,12H,4H2,(H3,11,13,14,15,16)	C1OC2=C(O1)C=C(C=C2)NNC3=C(N=NC3=O)N	BTWKWFCZSICOOB-UHFFFAOYSA-N	247.211				lincs	LSM-31265;	;formula	C10H9N5O3
chebi:131963				2-(phosphinomethylidene)succinic acid		194.079	C(/C(=C/P(O)=O)/C(O)=O)C(O)=O	InChI=1S/C5H7O6P/c6-4(7)1-3(5(8)9)2-12(10)11/h2,12H,1H2,(H,6,7)(H,8,9)(H,10,11)/b3-2-	UMYBWZRTMKDYRF-IHWYPQMZSA-N	(2Z)-2-{[hydroxy(oxo)-lambda(5)-phosphanyl]methylidene}butanedioic acid	C5H7O6P	2-(phosphinomethylidene)butanedioic acid		chebi:35692		metacyc	CPD-18932;	;formula	C5H7O6P
chebi:124177				3-(4-fluorophenyl)-1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-(propan-2-ylamino)methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		C28H38FN5O5	543.631	COELXGSSMKCDHI-MHPIHPPYSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO	InChI=1S/C28H38FN5O5/c1-17(2)30-27(37)31-23-10-11-24-20(12-23)13-26(36)34(19(4)16-35)14-18(3)25(39-24)15-33(5)28(38)32-22-8-6-21(29)7-9-22/h6-12,17-19,25,35H,13-16H2,1-5H3,(H,32,38)(H2,30,31,37)/t18-,19-,25-/m0/s1				lincs	LSM-35619;	;formula	C28H38FN5O5
chebi:115178				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		FNRFWBTYLPGHMZ-CKJXQJPGSA-N	C24H35N3O5	445.553	CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@@H]1C)C)OC)C	InChI=1S/C24H35N3O5/c1-6-22(28)27-12-15(2)21(31-5)13-26(4)24(30)19-11-18(25-23(29)17-7-8-17)9-10-20(19)32-14-16(27)3/h9-11,15-17,21H,6-8,12-14H2,1-5H3,(H,25,29)/t15-,16-,21+/m0/s1		chebi:24995		lincs	LSM-26638;	;formula	C24H35N3O5
chebi:106752				4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CNC	QBUCHBBMZJBUJI-ISJRUSPKSA-N	InChI=1S/C26H40F3N3O5/c1-17-15-32(18(2)16-33)25(35)21-13-20(31-24(34)10-11-26(27,28)29)8-9-22(21)37-19(3)7-5-6-12-36-23(17)14-30-4/h8-9,13,17-19,23,30,33H,5-7,10-12,14-16H2,1-4H3,(H,31,34)/t17-,18+,19-,23-/m1/s1	C26H40F3N3O5	531.609		chebi:24995		lincs	LSM-18107;	;formula	C26H40F3N3O5
chebi:92979				5-(3-chlorophenyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-furancarboxamide		InChI=1S/C22H16ClN5O2S/c1-12-6-7-15(21-27-28-13(2)25-26-22(28)31-21)11-17(12)24-20(29)19-9-8-18(30-19)14-4-3-5-16(23)10-14/h3-11H,1-2H3,(H,24,29)	C22H16ClN5O2S	449.915	ACNKWXDVXVEMDQ-UHFFFAOYSA-N	CC1=C(C=C(C=C1)C2=NN3C(=NN=C3S2)C)NC(=O)C4=CC=C(O4)C5=CC(=CC=C5)Cl				lincs	LSM-3244;	;formula	C22H16ClN5O2S
chebi:9176				Sodium 2-O-L-rhamnopyranosyl-4-deoxy-alpha-L-threo-hex-4-eno-pyranosiduronate		ZGUYXYAGTSSIIA-DUQBLKLASA-M	[Na+].C[C@@H]1O[C@H](O)[C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O	InChI=1S/C12H18O10.Na/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18;/h2-4,6-9,11-16,19H,1H3,(H,17,18);/q;+1/p-1/t3-,4-,6-,7+,8+,9+,11-,12+;/m0./s1	Sodium 2-O-L-rhamnopyranosyl-4-deoxy-alpha-L-threo-hex-4-eno-pyranosiduronate	C12H17O10.Na	344.248	Lepidimoide				cas	145039-76-5;	;kegg	C08241;	;knapsack	C00001138;	;formula	C12H17O10.Na
chebi:98050				3-(4-chlorophenyl)-1-[(2S,3S)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-1-methylurea		C[C@@H](CN(CC1=CC=CC=C1Cl)[C@@H](C)CO)[C@@H](CN(C)C(=O)NC2=CC=C(C=C2)Cl)OC	REZGKQRSIIUNQT-IUKKYPGJSA-N	C24H33Cl2N3O3	482.444	InChI=1S/C24H33Cl2N3O3/c1-17(13-29(18(2)16-30)14-19-7-5-6-8-22(19)26)23(32-4)15-28(3)24(31)27-21-11-9-20(25)10-12-21/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,27,31)/t17-,18-,23+/m0/s1				lincs	LSM-9429;	;formula	C24H33Cl2N3O3
chebi:76690				5'-TsGsTsGsGsGsTsTsAsAsGsAsCsTsTsTsTsTsAsCsC-3'		InChI=1S/C207H262N72O109P20S20/c1-80-37-262(199(299)250-177(80)282)137-17-90(110(46-280)348-137)369-390(309,410)329-62-126-105(32-150(364-126)275-75-232-159-172(275)240-191(215)245-186(159)291)384-402(321,422)338-57-121-100(27-145(359-121)270-45-88(9)185(290)258-207(270)307)379-399(318,419)344-63-127-107(34-152(365-127)277-77-234-161-174(277)242-193(217)247-188(161)293)387-407(326,427)347-66-130-109(36-154(368-130)279-79-236-163-176(279)244-195(219)249-190(163)295)388-408(327,428)346-65-129-106(33-151(367-129)276-76-233-160-173(276)241-192(216)246-187(160)292)385-403(322,423)339-56-120-97(24-142(358-120)267-42-85(6)182(287)255-204(267)304)376-396(315,416)337-55-119-99(26-144(357-119)269-44-87(8)184(289)257-206(269)306)378-398(317,418)341-59-123-103(30-148(361-123)273-73-230-157-166(213)222-69-226-170(157)273)382-404(323,424)342-60-124-104(31-149(362-124)274-74-231-158-167(214)223-70-227-171(158)274)383-405(324,425)345-64-128-108(35-153(366-128)278-78-235-162-175(278)243-194(218)248-189(162)294)386-406(325,426)343-61-125-102(29-147(363-125)272-72-229-156-165(212)221-68-225-169(156)272)381-401(320,421)331-49-113-92(19-136(351-113)261-15-12-133(210)239-198(261)298)371-391(310,411)332-50-114-93(20-138(352-114)263-38-81(2)178(283)251-200(263)300)372-392(311,412)333-51-115-94(21-139(353-115)264-39-82(3)179(284)252-201(264)301)373-393(312,413)334-52-116-95(22-140(354-116)265-40-83(4)180(285)253-202(265)302)374-394(313,414)335-53-117-96(23-141(355-117)266-41-84(5)181(286)254-203(266)303)375-395(314,415)336-54-118-98(25-143(356-118)268-43-86(7)183(288)256-205(268)305)377-397(316,417)340-58-122-101(28-146(360-122)271-71-228-155-164(211)220-67-224-168(155)271)380-400(319,420)330-48-112-91(18-135(350-112)260-14-11-132(209)238-197(260)297)370-389(308,409)328-47-111-89(281)16-134(349-111)259-13-10-131(208)237-196(259)296/h10-15,37-45,67-79,89-130,134-154,280-281H,16-36,46-66H2,1-9H3,(H,308,409)(H,309,410)(H,310,411)(H,311,412)(H,312,413)(H,313,414)(H,314,415)(H,315,416)(H,316,417)(H,317,418)(H,318,419)(H,319,420)(H,320,421)(H,321,422)(H,322,423)(H,323,424)(H,324,425)(H,325,426)(H,326,427)(H,327,428)(H2,208,237,296)(H2,209,238,297)(H2,210,239,298)(H2,211,220,224)(H2,212,221,225)(H2,213,222,226)(H2,214,223,227)(H,250,282,299)(H,251,283,300)(H,252,284,301)(H,253,285,302)(H,254,286,303)(H,255,287,304)(H,256,288,305)(H,257,289,306)(H,258,290,307)(H3,215,240,245,291)(H3,216,241,246,292)(H3,217,242,247,293)(H3,218,243,248,294)(H3,219,244,249,295)/t89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,389?,390?,391?,392?,393?,394?,395?,396?,397?,398?,399?,400?,401?,402?,403?,404?,405?,406?,407?,408?/m0/s1	[All-PS]-d(TGTGGGTTAAGACTTTTTACC)	RLFIMNRWDHQJTR-DOFQEIFCSA-N	phosphorothioate-linked 5'-TGTGGGTTAAGACTTTTTACC-3'	6763.48700	phosphorothioate-linked 5'-TGT GGG TTA AGA CTT TTT ACC-3'	[PS]-5'-TGTGGGTTAAGACTTTTTACC-3'	Cc1cn([C@H]2C[C@H](OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](CO)O2)c(=O)[nH]c1=O	C207H262N72O109P20S20	d[TPSGPSTPSGPSGPSGPSTPSTPSAPSAPSGPSAPSCPSTPSTPSTPSTPSTPSPSAPSCPSC]				pmid	10199390;	;formula	C207H262N72O109P20S20
chebi:119785				2-(2-chlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-4-quinolinecarboxamide		533.043	HSFIJDNIFROEOJ-UHFFFAOYSA-N	C1CCC(=NCC1)NS(=O)(=O)C2=CC=CC(=C2)NC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=CC=C5Cl	InChI=1S/C28H25ClN4O3S/c29-24-13-5-3-12-22(24)26-18-23(21-11-4-6-14-25(21)32-26)28(34)31-19-9-8-10-20(17-19)37(35,36)33-27-15-2-1-7-16-30-27/h3-6,8-14,17-18H,1-2,7,15-16H2,(H,30,33)(H,31,34)	C28H25ClN4O3S				lincs	LSM-31229;	;formula	C28H25ClN4O3S
chebi:80716				aplysiatoxin		671.614	C32H47BrO10	ATX	InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26?,29+,31-,32-/m0/s1	RHJPBGWFGOAEID-FAXOFGCBSA-N	(1S,3R,4S,9R,13S,14R)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1(1,5)]octadecane-7,11-dione	[C@@]123O[C@]([C@H](C)CC1(C)C)(CC(O[C@@]([C@@H](C)O)(CC(OC(C2)[C@H](C)[C@](O3)([C@H](CC[C@@H](C=4C(=CC=C(C4)O)Br)OC)C)[H])=O)[H])=O)O		chebi:35681	chebi:88051	chebi:25698	chebi:59780		wikipedia	Aplysiatoxin;	;kegg	C16769;	;formula	C32H47BrO10;	;cas	52659-57-1;	;pmid	8843576	6299973	4833645	6400920	24394406	25421266	3924698	6316505	6299522;	;reaxys	4628307
chebi:85995				lenvatinib mesylate		InChI=1S/C21H19ClN4O4.CH4O3S/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11;1-5(2,3)4/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28);1H3,(H,2,3,4)	Lenvima	6-carbamoyl-4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinolin-1-ium methanesulfonate	CS(O)(=O)=O.COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O	HWLFIUUAYLEFCT-UHFFFAOYSA-N	Lenvatinib mesilate	522.95900	C22H23ClN4O7S	E7080	UNII-3J78384F61	methanesulfonic acid--4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxamide (1/1)	N-(4-((6-Carbamoyl-7-methoxyquinolin-4-yl)oxy)-2-chlorophenyl)-N'-cyclopropylurea monomethanesulfonate				cas	857890-39-2;	;kegg	D09920;	;pmid	24190702	25022720	25295214	25798040	25913680	25795101	25425971	25798037	26026266	24548978	25859118	24658627	24815456;	;formula	C22H23ClN4O7S;	;reaxys	14616854
chebi:70895				N-icosenoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		N-eicosenoyl-15-methylhexadecasphing-4-enine-1-phosphocholine	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C42H83N2O6P		chebi:70775		formula	C42H83N2O6P
chebi:104645				N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		HYZLHQOJAWWHRH-SFOWLQBLSA-N	C31H47N3O6S	589.789	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C	InChI=1S/C31H47N3O6S/c1-22-11-14-27(15-12-22)41(37,38)33(7)20-30-23(2)19-34(24(3)21-35)31(36)28-18-26(32(5)6)13-16-29(28)40-25(4)10-8-9-17-39-30/h11-16,18,23-25,30,35H,8-10,17,19-21H2,1-7H3/t23-,24-,25-,30-/m1/s1		chebi:24995		lincs	LSM-16008;	;formula	C31H47N3O6S
chebi:119357				LSM-30806		PMCUDQOGLWYNQY-SBZVUBOMSA-N	516.629	InChI=1S/C31H36N2O5/c1-21-13-15-25(16-14-21)38-31(36)32(4)18-29-22(2)17-33(23(3)19-34)30(35)28-12-8-7-11-27(28)26-10-6-5-9-24(26)20-37-29/h5-16,22-23,29,34H,17-20H2,1-4H3/t22-,23-,29+/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OC4=CC=C(C=C4)C)[C@@H](C)CO	C31H36N2O5		chebi:35618		lincs	LSM-30806;	;formula	C31H36N2O5
chebi:97550				2-[(1S,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		540.605	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	SUQCIPRCFCPKOO-YTQFHREGSA-N	C28H29FN2O6S	InChI=1S/C28H29FN2O6S/c1-17(18-5-3-2-4-6-18)30-27(33)15-21-14-24-23-13-20(9-12-25(23)37-28(24)26(16-32)36-21)31-38(34,35)22-10-7-19(29)8-11-22/h2-13,17,21,24,26,28,31-32H,14-16H2,1H3,(H,30,33)/t17-,21+,24+,26-,28-/m0/s1		chebi:35358		lincs	LSM-8929;	;formula	C28H29FN2O6S
chebi:16231		chebi:12797	chebi:10479	chebi:23300		cis-4-hydroxy-D-proline		cis-4-hydroxy-D-proline	131.12990	PMMYEEVYMWASQN-QWWZWVQMSA-N	cis-4-Hydroxy-D-proline	InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1	(4R)-4-hydroxy-D-proline	C5H9NO3	O[C@H]1CN[C@H](C1)C(O)=O		chebi:20392		pdbechem	0AZ;	;kegg	C03440;	;formula	C5H9NO3;	;cas	2584-71-6;	;reaxys	81439;	;pmid	22770225
chebi:30343				tetrakis(pyridine)silver(2+)		C20H20AgN4	tetrakis(pyridine)silver(II)	[AgPy4](2+)	[Ag(py)4](2+)	InChI=1S/4C5H5N.Ag/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+2	tetrakis(pyridine)silver(2+)	OINDLVQQDGASSD-UHFFFAOYSA-N	C1=CC=[N](C=C1)[Ag++]([N]1=CC=CC=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1	424.26796				gmelin	351200	232295;	;formula	C20H20AgN4;	;molbase	397
chebi:116208				2-(4-chlorophenyl)sulfonyl-2-(phenylhydrazinylidene)acetohydrazide		352.798	C14H13ClN4O3S	BDHAVMZIEHDUSJ-UHFFFAOYSA-N	InChI=1S/C14H13ClN4O3S/c15-10-6-8-12(9-7-10)23(21,22)14(13(20)17-16)19-18-11-4-2-1-3-5-11/h1-9,18H,16H2,(H,17,20)	C1=CC=C(C=C1)NN=C(C(=O)NN)S(=O)(=O)C2=CC=C(C=C2)Cl		chebi:35358		lincs	LSM-27664;	;formula	C14H13ClN4O3S
chebi:28990		chebi:1134		2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoic acid		C12H10O6	250.20420	OC(=O)C(\\O)=C/C=C\\C(=O)Oc1ccccc1O	(2E,4Z)-2-hydroxy-6-(2-hydroxyphenoxy)-6-oxohexa-2,4-dienoic acid	CULGWEQEASHZHP-NINQLNBYSA-N	InChI=1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/b7-3-,9-5+		chebi:35960	chebi:49302		kegg	C07734;	;formula	C12H10O6	250.20420
chebi:111842				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-isoxazolecarboxamide		CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NO3)OC[C@H]1C)C)OC)C	458.551	UNFXJBAXVUFMAS-GSHUGGBRSA-N	C24H34N4O5	InChI=1S/C24H34N4O5/c1-6-11-28-13-16(2)22(31-5)14-27(4)24(30)19-12-18(7-8-20(19)32-15-17(28)3)26-23(29)21-9-10-25-33-21/h7-10,12,16-17,22H,6,11,13-15H2,1-5H3,(H,26,29)/t16-,17+,22+/m0/s1		chebi:24995		lincs	LSM-23255;	;formula	C24H34N4O5
chebi:101171				N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide		C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@@H](CN(C)C(=O)C2=NC=CN=C2)OC	484.999	C21H29ClN4O5S	InChI=1S/C21H29ClN4O5S/c1-15(20(31-4)13-25(3)21(28)19-11-23-9-10-24-19)12-26(16(2)14-27)32(29,30)18-7-5-17(22)6-8-18/h5-11,15-16,20,27H,12-14H2,1-4H3/t15-,16+,20+/m0/s1	FDINZZIDFRBVPX-RZQQEMMASA-N		chebi:35358		lincs	LSM-12540;	;formula	C21H29ClN4O5S
chebi:59714				Delta(1)-dihydrotestosterone		InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1	17beta-hydroxy-5alpha-androst-1-en-3-one	1-testosterone	(5alpha,17beta)-hydroxyandrost-1-en-3-one	Delta(1)-dihydrotestosterone	288.42440	OKJCFMUGMSVJBG-ABEVXSGRSA-N	5alpha-androst-1-en-17beta-ol-3-one	[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)C2	C19H28O2		chebi:20156		beilstein	2220746;	;drugbank	DB01481;	;kegg	C15377;	;formula	C19H28O2
chebi:30868				3-(oxaloamino)benzoic acid		InChI=1S/C9H7NO5/c11-7(9(14)15)10-6-3-1-2-5(4-6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)	209.15562	3-(oxaloamino)benzoic acid	OC(=O)C(=O)Nc1cccc(c1)C(O)=O	3-[(carboxycarbonyl)amino]benzoic acid	C9H7NO5	WMBQSOHQNOTRPW-UHFFFAOYSA-N		chebi:37813		beilstein	3301914;	;formula	C9H7NO5
chebi:104487				N-[(5R,6S,9S)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)CC3CCCCC3)C)OC)C	InChI=1S/C27H43N3O4/c1-6-26(31)28-22-12-13-23-24(14-22)34-18-20(3)30(16-21-10-8-7-9-11-21)15-19(2)25(33-5)17-29(4)27(23)32/h12-14,19-21,25H,6-11,15-18H2,1-5H3,(H,28,31)/t19-,20-,25-/m0/s1	YJDVPIUPODSEFW-RLSLOFABSA-N	C27H43N3O4	473.649		chebi:24995		lincs	LSM-15851;	;formula	C27H43N3O4
chebi:66597				lupulin A		[H][C@]1(CC2C[C@H](OC)OC2O1)[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@]1([H])C[C@@H](O)[C@H](OC(=O)C(C)CC)[C@]21CO1	UEZOFWAZJUOMCN-HKDNVZQMSA-N	InChI=1S/C30H46O11/c1-8-15(2)26(34)41-25-20(33)12-21-28(6,22-10-19-11-24(35-7)40-27(19)39-22)16(3)9-23(38-18(5)32)29(21,13-36-17(4)31)30(25)14-37-30/h15-16,19-25,27,33H,8-14H2,1-7H3/t15?,16-,19?,20-,21-,22+,23+,24-,25+,27?,28+,29+,30-/m1/s1	(1R,2S,3R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5-[(2S,5R)-5-methoxyhexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylbutanoate	C30H46O11	582.67960		chebi:32955	chebi:47622		pmid	21073945	8759163	17191906	19946570;	;formula	C30H46O11;	;reaxys	8528547
chebi:88912				2-Methylfuran		alpha-Methylfuran	2-Methylfurane	InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3	alpha -Methylfuran	5-Methylfuran	2-Methyl-Furan	Methylfuran (DOT)	C5H6O	Methylfuran	Sylvan	O1C(=CC=C1)C	2-Methylfuran (ACD/Name 4.0)	82.101	2-methylfuran	Silvan	VQKFNUFAXTZWDK-UHFFFAOYSA-N				wikipedia	2-Methylfuran;	;cas	534-22-5;	;hmdb	HMDB13749;	;pmid	23454028	22284503;	;formula	C5H6O
chebi:87768				N-hexacosanoylglycine		N-cerotoylglycine	C(CCCCCCC(=O)NCC(O)=O)CCCCCCCCCCCCCCCCCC	InChI=1S/C28H55NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)29-26-28(31)32/h2-26H2,1H3,(H,29,30)(H,31,32)	hexacosanoylglycine	YIUHXZHKDQGNOC-UHFFFAOYSA-N	N-hexacosanoylglycine	C28H55NO3	hexacosanamidoacetic acid	453.742	2-hexacosanamidoacetic acid		chebi:29348	chebi:16180		pmid	12810727;	;formula	C28H55NO3
chebi:93194				5-amino-2-(1-naphthalenyl)-4-oxazolecarbonitrile		XXGBLYFVTUUMGE-UHFFFAOYSA-N	InChI=1S/C14H9N3O/c15-8-12-13(16)18-14(17-12)11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,16H2	235.241	C1=CC=C2C(=C1)C=CC=C2C3=NC(=C(O3)N)C#N	C14H9N3O				lincs	LSM-3522;	;formula	C14H9N3O
chebi:102200				N-[(1R,3S,4aS,9aR)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C24H32N2O5	C1CCC(C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5	428.522	MOMUNQNAFOIKEQ-VARILPKDSA-N	InChI=1S/C24H32N2O5/c27-13-21-23-19(11-17(30-21)12-22(28)25-15-6-1-2-7-15)18-10-16(8-9-20(18)31-23)26-24(29)14-4-3-5-14/h8-10,14-15,17,19,21,23,27H,1-7,11-13H2,(H,25,28)(H,26,29)/t17-,19-,21+,23+/m0/s1				lincs	LSM-13558;	;formula	C24H32N2O5
chebi:72939				cardiolipin 84:19(2-)		1594.0599	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C93H142O17P2	CL 84:19		chebi:62237		pmid	18454555	18373617	18703489;	;formula	C93H142O17P2
chebi:30525				lithium nitride		34.82974	InChI=1S/3Li.N	[NLi3]	Li3N	IDBFBDSKYCUNPW-UHFFFAOYSA-N	lithium nitride	trilithium nitride	[Li]N([Li])[Li]				cas	26134-62-3;	;gmelin	1156;	;molbase	963;	;formula	Li3N
chebi:80042				Phoslactomycin B		C25H40NO8P	513.56080	CC[C@H]1C=CC(=O)O[C@H]1\\C=C\\[C@](O)(CCN)[C@@H](C[C@@H](O)\\C=C/C=C\\C1CCCCC1)OP(O)(O)=O	GAIPQMSJLNWRGC-MZAVDHTQSA-N	InChI=1S/C25H40NO8P/c1-2-20-12-13-24(28)33-22(20)14-15-25(29,16-17-26)23(34-35(30,31)32)18-21(27)11-7-6-10-19-8-4-3-5-9-19/h6-7,10-15,19-23,27,29H,2-5,8-9,16-18,26H2,1H3,(H2,30,31,32)/b10-6-,11-7-,15-14+/t20-,21-,22-,23+,25-/m0/s1		chebi:75885		cas	122856-26-2;	;kegg	C15710;	;knapsack	C00017683;	;formula	C25H40NO8P
chebi:119486		chebi:190461	chebi:4760	chebi:47396		efavirenz		XPOQHMRABVBWPR-ZDUSSCGKSA-N	(S)-6-chloro-4-cyclopropylethynyl-4-trifluoromethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one	(4S)-6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one	InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1	Efavirenz	(S)-6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one	(-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE	6-chloro-4-(2-cyclopropyl-1-ethynyl)-4-trifluoromethyl-(4S)-1,4-dihydro-2H-benzo[d][1,3]oxazin-2-one	C14H9ClF3NO2	FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1	315.67500		chebi:73474		wikipedia	Efavirenz;	;lincs	LSM-5526;	;kegg	D00896	C08088;	;formula	C14H9ClF3NO2	315.67500;	;cas	154598-52-4;	;patent	EP582455	US5519021;	;pdbechem	EFZ;	;reaxys	7387333;	;beilstein	7387333;	;hmdb	HMDB14763;	;drugbank	DB00625;	;pmid	10576692	10673109	25017682
chebi:33820				iduronate		C6H9O7		chebi:24768		formula	C6H9O7
chebi:57755				(R)-N-methylcoclaurinium		(R)-N-methylcoclaurinium(1+)	(R)-N-methylcoclaurine	C18H22NO3	COc1cc2CC[NH+](C)[C@H](Cc3ccc(O)cc3)c2cc1O	InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m1/s1	BOKVLBSSPUTWLV-MRXNPFEDSA-O	300.37220	(1R)-7-hydroxy-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium	(R)-N-methylcoclaurinium cation				formula	C18H22NO3
chebi:93129				3-furanyl-[4-[3-(4-methoxyphenyl)-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-1-piperazinyl]methanone		471.433	C23H20F3N5O3	InChI=1S/C23H20F3N5O3/c1-33-16-4-2-14(3-5-16)20-19-17(23(24,25)26)12-18(27-21(19)29-28-20)30-7-9-31(10-8-30)22(32)15-6-11-34-13-15/h2-6,11-13H,7-10H2,1H3,(H,27,28,29)	COC1=CC=C(C=C1)C2=C3C(=CC(=NC3=NN2)N4CCN(CC4)C(=O)C5=COC=C5)C(F)(F)F	HCGIAWLZAHTREB-UHFFFAOYSA-N				lincs	LSM-3439;	;formula	C23H20F3N5O3
chebi:130693				4-[[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(1-oxo-2-phenylethyl)amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		559.654	InChI=1S/C32H37N3O6/c1-21-17-35(22(2)20-36)31(38)27-16-26(33-30(37)15-23-7-5-4-6-8-23)13-14-28(27)41-29(21)19-34(3)18-24-9-11-25(12-10-24)32(39)40/h4-14,16,21-22,29,36H,15,17-20H2,1-3H3,(H,33,37)(H,39,40)/t21-,22+,29+/m0/s1	C32H37N3O6	NFIXFXCEHGPRBV-DKGMKSHISA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO		chebi:22160		lincs	LSM-42242;	;formula	C32H37N3O6
chebi:86349				N-carbamoylglutamic acid		InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)	LCQLHJZYVOQKHU-UHFFFAOYSA-N	NC(=O)NC(CCC(O)=O)C(O)=O	C6H10N2O5	190.15400				reaxys	1727928;	;formula	C6H10N2O5
chebi:48267		chebi:45836		tubercidin		7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine	C11H14N4O4	[C@@H]1([C@@H]([C@H](O)[C@H](O1)CO)O)N2C=3N=CN=C(C3C=C2)N	7-Deazaadenosine	InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1	HDZZVAMISRMYHH-KCGFPETGSA-N	Sparsomycin A	266.254		chebi:18254		cas	69-33-0;	;pdbechem	TBN;	;formula	C11H14N4O4;	;drugbank	DB03172;	;beilstein	38498;	;patent	US4316957;	;metacyc	CPD-13054
chebi:37532				phorbol ester		phorbol ester		chebi:33308		pmid	27007372	19944127	17661218;	;formula	
chebi:121327				2-(4-benzofuro[3,2-d]pyrimidinylthio)-1-thiophen-2-ylethanone		326.396	C1=CC=C2C(=C1)C3=C(O2)C(=NC=N3)SCC(=O)C4=CC=CS4	InChI=1S/C16H10N2O2S2/c19-11(13-6-3-7-21-13)8-22-16-15-14(17-9-18-16)10-4-1-2-5-12(10)20-15/h1-7,9H,8H2	C16H10N2O2S2	OFQHSVSIMICVEF-UHFFFAOYSA-N				lincs	LSM-32770;	;formula	C16H10N2O2S2
chebi:8493				Propiverine		C23H29NO3	367.482	InChI=1S/C23H29NO3/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21/h4-13,21H,3,14-18H2,1-2H3	Propiverine	CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1	QPCVHQBVMYCJOM-UHFFFAOYSA-N				cas	60569-19-9;	;kegg	D08441	C07852;	;formula	C23H29NO3
chebi:34816				Leucomycin A6		C40H65NO15	CCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\\C=C\\C=C\\C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)[C@H](O)[C@H]1N(C)C	InChI=1S/C40H65NO15/c1-11-30(45)54-38-25(5)51-32(21-40(38,7)48)55-35-24(4)52-39(34(47)33(35)41(8)9)56-36-27(17-18-42)19-22(2)28(44)16-14-12-13-15-23(3)50-31(46)20-29(37(36)49-10)53-26(6)43/h12-14,16,18,22-25,27-29,32-39,44,47-48H,11,15,17,19-21H2,1-10H3/b13-12+,16-14+/t22-,23-,24-,25+,27+,28+,29-,32+,33-,34-,35-,36+,37+,38+,39+,40-/m1/s1	Leucomycin A6	ABTSKZKCMFRYNP-HUFPKKMTSA-N	799.943		chebi:25106		cas	18361-48-3;	;kegg	C14059;	;knapsack	C00018744;	;formula	C40H65NO15
chebi:132364				ethyl 3,4-dihydroxybenzoate		InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3	ethyl protocatechuate	KBPUBCVJHFXPOC-UHFFFAOYSA-N	C9H10O4	C(=O)(C1=CC(=C(C=C1)O)O)OCC	3,4-dihydroxybenzoic acid ethyl ester	EDHB	ethyl 3,4-dihydroxybenzoate	protocatechuic acid ethyl ester	182.174		chebi:23990		wikipedia	Ethyl_protocatechuate;	;cas	3943-89-3;	;reaxys	2097435;	;formula	C9H10O4;	;pmid	26535807	2822818	24784993	2159480	12372619	26649730	18799519	25232961	12670184	26213908
chebi:65690				cumingianoside B		[H][C@]1(C[C@@]2([H])C(C)(C)[C@@H](CC[C@]2(C)[C@@]2([H])CC[C@]34C[C@]3(CC[C@@]4([H])[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@]12C)OC(C)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	LEUVBPJNWLQXPO-GRYJPLGOSA-N	3-O-acetyl-3alpha,7alpha,23,24,25-pentahydroxy-14,18-cycloapoeuphanyl 7-O-beta-D-glucopyranoside	InChI=1S/C38H64O11/c1-19(15-22(41)31(45)34(5,6)46)21-9-14-38-18-37(21,38)13-10-24-35(7)12-11-26(47-20(2)40)33(3,4)25(35)16-27(36(24,38)8)49-32-30(44)29(43)28(42)23(17-39)48-32/h19,21-32,39,41-46H,9-18H2,1-8H3/t19-,21-,22+,23+,24+,25-,26+,27+,28+,29-,30+,31-,32-,35+,36-,37+,38+/m0/s1	C38H64O11	696.90820	(3alpha,7alpha,17alpha,20S,23R,24S)-7-(beta-D-glucopyranosyloxy)-23,24,25-trihydroxy-13,30-cyclodammaran-3-yl acetate		chebi:35681	chebi:47622	chebi:22798		pmid	9392879	7623027;	;formula	C38H64O11;	;reaxys	5842923
chebi:20538				2-deoxy-20-hydroxy-5alpha-ecdysone 3-acetate		506.67134	InChI=1S/C29H46O7/c1-17(30)36-18-7-12-26(4)19-8-13-27(5)23(28(6,34)24(32)10-11-25(2,3)33)9-14-29(27,35)20(19)16-22(31)21(26)15-18/h16,18-19,21,23-24,32-35H,7-15H2,1-6H3/t18-,19-,21+,23-,24+,26+,27+,28+,29+/m0/s1	(22R)-14,20,22,25-tetrahydroxy-6-oxo-5alpha-cholest-7-en-3beta-yl acetate	[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@@]1([H])C[C@H](CC[C@]21C)OC(C)=O)[C@@](C)(O)[C@H](O)CCC(C)(C)O	JYZWBQULDMOHQE-ZPQFWNFQSA-N	C29H46O7		chebi:23895		beilstein	7696623;	;formula	C29H46O7
chebi:35802				3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate		KRKNYBCHXYNGOX-UHFFFAOYSA-M	C6H7O7	InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-1	3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate	191.11558	OC(=O)CC(O)(CC(O)=O)C([O-])=O		chebi:35804		beilstein	4748248;	;gmelin	330277;	;formula	C6H7O7
chebi:35559		chebi:30855	chebi:34767		furan		c1ccoc1	divinylene oxide	tetrole	InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H	YLQBMQCUIZJEEH-UHFFFAOYSA-N	C4H4O	furane	68.07400	Furan	1,4-epoxy-1,3-butadiene	oxacyclopentadiene	oxole	furan				wikipedia	Furan;	;beilstein	103221;	;lincs	LSM-37156;	;kegg	C14275;	;hmdb	HMDB13785;	;gmelin	25716;	;formula	68.07400	C4H4O;	;cas	110-00-9;	;reaxys	103221;	;pmid	16006568	22079235	22542513	17224250	22865590	22641279	9169064
chebi:109720				N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-thiophen-2-ylacetamide		CC1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)NC(=O)CC4=CC=CS4	C20H16N2O2S	InChI=1S/C20H16N2O2S/c1-13-7-8-18-17(10-13)22-20(24-18)14-4-2-5-15(11-14)21-19(23)12-16-6-3-9-25-16/h2-11H,12H2,1H3,(H,21,23)	348.420	OPMWDIBAAWLKQY-UHFFFAOYSA-N				lincs	LSM-21148;	;formula	C20H16N2O2S
chebi:124989				(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-oxolanol		251.242	C1[C@H](O[C@H]([C@H]1O)N2C=NC3=C2N=CN=C3N)CO	OFEZSBMBBKLLBJ-JFWOZONXSA-N	InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,10+/m0/s1	C10H13N5O3		chebi:36987		lincs	LSM-36450;	;formula	C10H13N5O3
chebi:34731				Droloxifene		3-Hydroxytamoxifen	C26H29NO2	387.515	InChI=1S/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3/b26-25+	CC\\C(=C(\\c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1	Droloxifene	ZQZFYGIXNQKOAV-OCEACIFDSA-N				cas	82413-20-5;	;kegg	D03911	C14296;	;formula	C26H29NO2
chebi:106413				1-(4-chlorophenyl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H31ClN4O4/c1-15-12-26-16(2)14-33-21-10-9-19(11-20(21)23(30)29(3)13-22(15)32-4)28-24(31)27-18-7-5-17(25)6-8-18/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16-,22-/m0/s1	474.981	C24H31ClN4O4	XXTDQFHOFKGJNQ-WCJKSRRJSA-N		chebi:24995		lincs	LSM-17772;	;formula	C24H31ClN4O4
chebi:79413				16beta-Fluoroandrost-4-ene-3,17-dione		InChI=1S/C19H25FO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h9,13-16H,3-8,10H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@H](F)C2=O	304.39900	C19H25FO2	WVGGMHNJNOYSMF-HKQXQEGQSA-N				kegg	C14886;	;formula	C19H25FO2
chebi:17970		chebi:7231	chebi:21643	chebi:12481		N-acyl-D-mannosaminolactone		OC[C@H]1OC(=O)[C@@H](NC([*])=O)[C@@H](O)[C@@H]1O	an N-acyl-D-mannosaminolactone	C7H10NO6R	204.15740		chebi:25167		formula	C7H10NO6R
chebi:86443				1-octadecyl-2-[(11Z)-docosenoyl]-sn-glycero-3-phosphocholine		830.25210	InChI=1S/C48H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h24-25,47H,6-23,26-46H2,1-5H3/b25-24-/t47-/m1/s1	CINFSHUMMMEHQB-ITQMVGCCSA-N	PC(O-18:0/22:1(11Z))	CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\\C=C/CCCCCCCCCC	(2R)-2-{[(11Z)-docos-11-enoyl]oxy}-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	C48H96NO7P		chebi:36702	chebi:85574		formula	C48H96NO7P;	;lipid_maps_instance	LMGP01020213
chebi:24758				hyponitrite		hyponitrites		chebi:25567		kegg	C01818
chebi:114349				3-(phenylthio)-1-(1-pyrrolidinyl)-1-propanone		235.347	C1CCN(C1)C(=O)CCSC2=CC=CC=C2	C13H17NOS	HBARXHJNGNDQAS-UHFFFAOYSA-N	InChI=1S/C13H17NOS/c15-13(14-9-4-5-10-14)8-11-16-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2		chebi:35683		lincs	LSM-25809;	;formula	C13H17NOS
chebi:125514				1-cyclopropyl-3-[3-[5-(4-morpholinylmethyl)-2-benzimidazolylidene]-1,2-dihydropyrazol-4-yl]urea		C1CC1NC(=O)NC2=CNNC2=C3N=C4C=CC(=CC4=N3)CN5CCOCC5	C19H23N7O2	VRXXZJLHPWWXIX-UHFFFAOYSA-N	381.432	InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13,20,25H,2-3,5-8,11H2,(H2,21,24,27)				lincs	LSM-37023;	;formula	C19H23N7O2
chebi:107983				5-tert-butyl-7-(4-ethyl-1-piperazinyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine		C23H31N5	InChI=1S/C23H31N5/c1-6-26-12-14-27(15-13-26)20-16-19(23(3,4)5)24-22-21(17(2)25-28(20)22)18-10-8-7-9-11-18/h7-11,16H,6,12-15H2,1-5H3	IBAJVZQIEQKVFA-UHFFFAOYSA-N	377.527	CCN1CCN(CC1)C2=CC(=NC3=C(C(=NN23)C)C4=CC=CC=C4)C(C)(C)C				lincs	LSM-19360;	;formula	C23H31N5
chebi:120738				1-[(3,4-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazine		InChI=1S/C21H28N2O2/c1-16-6-5-7-19(17(16)2)23-12-10-22(11-13-23)15-18-8-9-20(24-3)21(14-18)25-4/h5-9,14H,10-13,15H2,1-4H3	C21H28N2O2	340.460	CC1=C(C(=CC=C1)N2CCN(CC2)CC3=CC(=C(C=C3)OC)OC)C	BAHKIASSFRAQOP-UHFFFAOYSA-N				lincs	LSM-32180;	;formula	C21H28N2O2
chebi:126504				LSM-38068		C19H28N2O3S	InChI=1S/C19H28N2O3S/c1-3-4-14-7-9-16(10-8-14)19-17(11-20-25(2,23)24)21(18(19)13-22)12-15-5-6-15/h3-4,7-10,15,17-20,22H,5-6,11-13H2,1-2H3/t17-,18+,19+/m1/s1	FLKLBMGXETZBLX-QYZOEREBSA-N	364.504	CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@H]2CO)CC3CC3)CNS(=O)(=O)C				lincs	LSM-38068;	;formula	C19H28N2O3S
chebi:75094				(10Z)-heptadecenoic acid		GDTXICBNEOEPAZ-FPLPWBNLSA-N	cis-tetradec-10-enoic acid	17:1 n-7 cis	cis-10-heptadecenoic acid	C17H32O2	InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)/b8-7-	C17:1 n-7 cis	10Z-heptadecenoic acid	(10Z)-10-Heptadecenoic acid	(10Z)-heptadec-10-enoic acid	CCCCCC\\C=C/CCCCCCCCC(O)=O	268.43480		chebi:75098		hmdb	HMDB60038;	;reaxys	4670597;	;pmid	16246309	18972241	24930002	9028262	18827358	18657232;	;formula	C17H32O2;	;lipid_maps_instance	LMFA01030283
chebi:123871				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		605.788	InChI=1S/C31H47N3O7S/c1-22-19-34(23(2)21-35)31(36)28-18-25(32(4)5)11-16-29(28)41-24(3)10-8-9-17-40-30(22)20-33(6)42(37,38)27-14-12-26(39-7)13-15-27/h11-16,18,22-24,30,35H,8-10,17,19-21H2,1-7H3/t22-,23-,24-,30+/m1/s1	C31H47N3O7S	OKIGVZMNGZVCJM-KJMNMTOCSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-35313;	;formula	C31H47N3O7S
chebi:50519		chebi:34987	chebi:49876		sulfoacetic acid		Sulfoacetic acid	OC(=O)CS(O)(=O)=O	sulphoacetic acid	2-sulfoacetic acid	C2H4O5S	sulfoacetic acid	InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)	140.11616	Sulfoacetate	AGGIJOLULBJGTQ-UHFFFAOYSA-N	sulfoethanoic acid		chebi:38031		cas	123-43-3;	;pdbechem	SAT;	;kegg	C14179;	;formula	140.11616	C2H4O5S;	;gmelin	82570;	;beilstein	1764390;	;pmid	22689630;	;reaxys	1764390
chebi:121969				2-ethoxy-3-pyridinecarboxylic acid [2-[1-(2-furanylmethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester		CCOC1=C(C=CC=N1)C(=O)OCC(=O)C2=C(N(C(=C2)C)CC3=CC=CO3)C	DUNPAYSIWIBJPH-UHFFFAOYSA-N	C21H22N2O5	382.411	InChI=1S/C21H22N2O5/c1-4-26-20-17(8-5-9-22-20)21(25)28-13-19(24)18-11-14(2)23(15(18)3)12-16-7-6-10-27-16/h5-11H,4,12-13H2,1-3H3		chebi:33859		lincs	LSM-33412;	;formula	C21H22N2O5
chebi:53059				6-O-\{alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl\}-O-acyl-1-phosphatidyl-1D-myo-inositol		6-O-{alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)phosphoryl]-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl}-O-acyl-1-phosphatidyl-1D-myo-inositols		chebi:24275		kegg	G00149;	;formula	
chebi:88513				PS(20:3(8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))		QIELVOPMFCPTPX-RTYIZSBCSA-N	PS(20:3w6/20:4w6)	[H][C@](COP(OC[C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(=O)O)(C(O)=O)N	Phosphatidylserine(20:3n6/20:4n6)	PSer(40:7)	1-Homo-g-linolenoyl-2-arachidonoyl-sn-glycero-3-phosphoserine	PS(20:3n6/20:4n6)	Phosphatidylserine(20:3/20:4)	InChI=1S/C46H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,30,32,42-43H,3-10,15-16,21-22,27-29,31,33-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,32-30-/t42-,43+/m1/s1	1-Homo-gamma-linolenoyl-2-arachidonoyl-sn-glycero-3-phosphoserine	(2S)-2-amino-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]phosphoryl}oxy)propanoic acid	834.072	PS(20:3/20:4)	Phosphatidylserine(40:7)	Phosphatidylserine(20:3w6/20:4w6)	C46H76NO10P	PSer(20:3n6/20:4n6)	PSer(20:3w6/20:4w6)	PSer(20:3/20:4)	PS(40:7)		chebi:18303		hmdb	HMDB12427;	;pmid	20671299;	;formula	C46H76NO10P
chebi:94657				N,N-dimethyl-9-[3-(1-piperazinyl)propylidene]-2-thioxanthenesulfonamide		NIOGWJDNUIUWFG-UHFFFAOYSA-N	InChI=1S/C22H27N3O2S2/c1-24(2)29(26,27)17-9-10-22-20(16-17)18(19-6-3-4-8-21(19)28-22)7-5-13-25-14-11-23-12-15-25/h3-4,6-10,16,23H,5,11-15H2,1-2H3	CN(C)S(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=CCCN4CCNCC4	C22H27N3O2S2	429.602				lincs	LSM-5655;	;formula	C22H27N3O2S2
chebi:99190				(3R)-2-tert-butylsulfinyl-3-(2-hydroxyethyl)-4-[3-(3-methoxyphenyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid		SQSYVIJPLUBFQG-MMHRDOBHSA-N	C27H30N2O5S	494.605	InChI=1S/C27H30N2O5S/c1-27(2,3)35(33)29-16-20-15-22(26(31)32)28-25(24(20)23(29)11-12-30)19-9-5-7-17(13-19)18-8-6-10-21(14-18)34-4/h5-10,13-15,23,30H,11-12,16H2,1-4H3,(H,31,32)/t23-,35?/m1/s1	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)OC)C(=O)O				lincs	LSM-10569;	;formula	C27H30N2O5S
chebi:89017				TG(16:1(9Z)/14:0/18:1(9Z))[iso6]		TG(16:1/14:0/18:1)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\CCCCCCCC)=O	TAG(48:2)	TAG(16:1/14:0/18:1)	Tracylglycerol(48:2)	C51H94O6	Triacylglycerol	1-Palmitoleoyl-2-myristoyl-3-oleoyl-glycerol	Tracylglycerol(16:1/14:0/18:1)	Tracylglycerol(16:1w7/14:0/18:1w9)	TG(48:2)	803.290	TAG(16:1n7/14:0/18:1n9)	TG(16:1n7/14:0/18:1n9)	KIFHLTOCILBBRR-OVSPJMMSSA-N	InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-24-25-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-28-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h20,23-25,48H,4-19,21-22,26-47H2,1-3H3/b23-20-,25-24-/t48-/m1/s1	TG(16:1w7/14:0/18:1w9)	(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(tetradecanoyloxy)propyl (9Z)-octadec-9-enoate	TAG(16:1w7/14:0/18:1w9)	Tracylglycerol(16:1n7/14:0/18:1n9)	Triglyceride		chebi:17855		hmdb	HMDB10421;	;pmid	20671299;	;formula	C51H94O6
chebi:120962				4-hydroxy-1-[1-oxo-2-[[1-oxo-2-(phenylmethoxycarbonylamino)ethyl]amino]propyl]-2-pyrrolidinecarboxylic acid (phenylmethyl) ester		CC(C(=O)N1CC(CC1C(=O)OCC2=CC=CC=C2)O)NC(=O)CNC(=O)OCC3=CC=CC=C3	WSENEVDQXCUGGQ-UHFFFAOYSA-N	C25H29N3O7	483.515	InChI=1S/C25H29N3O7/c1-17(27-22(30)13-26-25(33)35-16-19-10-6-3-7-11-19)23(31)28-14-20(29)12-21(28)24(32)34-15-18-8-4-2-5-9-18/h2-11,17,20-21,29H,12-16H2,1H3,(H,26,33)(H,27,30)		chebi:16670		lincs	LSM-32405;	;formula	C25H29N3O7
chebi:87416				4-butyl-gamma-butyrolactone		4-butyloxolan-2-one	4-butyldihydrofuran-2(3H)-one	InChI=1S/C8H14O2/c1-2-3-4-7-5-8(9)10-6-7/h7H,2-6H2,1H3	4-octanolide	CCCCC1COC(=O)C1	WJPRNDJHASWDLE-UHFFFAOYSA-N	C8H14O2	142.19560		chebi:22950		reaxys	1562185;	;formula	C8H14O2
chebi:97325				3-fluoro-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		479.567	InChI=1S/C23H30FN3O5S/c1-15-12-25-16(2)14-32-21-9-8-18(11-20(21)23(28)27(3)13-22(15)31-4)26-33(29,30)19-7-5-6-17(24)10-19/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16-,22+/m1/s1	FAXXRWNSKSYYIM-MCFFVMPBSA-N	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C	C23H30FN3O5S		chebi:24995		lincs	LSM-8704;	;formula	C23H30FN3O5S
chebi:43088				N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine		FQWRAVYMZULPNK-BYPYZUCNSA-N	190.20052	C6H14N4O3	N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine	InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1	N-OMEGA-HYDROXY-L-ARGININE	N[C@@H](CCCNC(=N)NO)C(O)=O	N(5)-(N-hydroxycarbamimidoyl)-L-ornithine		chebi:28538	chebi:47827		beilstein	4311588;	;drugbank	DB03144;	;pdbechem	HAR;	;formula	C6H14N4O3
chebi:25508				neuraminic acids						formula	
chebi:112056				N-[(4S,7S,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		471.565	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC(=CC=C3)F	InChI=1S/C26H34FN3O4/c1-17-13-30(14-20-7-6-8-21(27)11-20)18(2)16-34-24-10-9-22(28-19(3)31)12-23(24)26(32)29(4)15-25(17)33-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)/t17-,18-,25+/m0/s1	C26H34FN3O4	AQYOFVQGYZLVTG-DPOKWSEZSA-N		chebi:24995		lincs	LSM-23469;	;formula	C26H34FN3O4
chebi:34046				1,2-didodecanoyl-sn-glycero-3-cytidine 5'-diphosphate		CDP-1,2-didodecanoyl-sn-glycerol	C36H65N3O15P2	1,2-dilauroyl-sn-glycero-3-cytidine 5'-diphosphate	5'-O-[({[(2R)-2,3-bis(dodecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]cytidine	841.861	CDP-1,2-dilauroylglycerol	InChI=1S/C36H65N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-31(40)49-25-28(52-32(41)22-20-18-16-14-12-10-8-6-4-2)26-50-55(45,46)54-56(47,48)51-27-29-33(42)34(43)35(53-29)39-24-23-30(37)38-36(39)44/h23-24,28-29,33-35,42-43H,3-22,25-27H2,1-2H3,(H,45,46)(H,47,48)(H2,37,38,44)/t28-,29-,33-,34-,35-/m1/s1	CDP-1,2-didodecanoylglycerol	O(C[C@@H](COC(CCCCCCCCCCC)=O)OC(CCCCCCCCCCC)=O)P(OP(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(N=C(C=C2)N)=O)(=O)O)(=O)O	CDP-DG(12:0/12:0)	1,2-Didodecanoyl-sn-glycero-3-cytidine-5'-diphosphate	PTPPKXVNJJIECF-LSSKPTOFSA-N	CDP-1,2-dilauroyl-sn-glycerol		chebi:17962		kegg	C13891;	;pmid	22817898;	;formula	C36H65N3O15P2;	;lipid_maps_instance	LMGP13010001
chebi:98956				N-cyclobutyl-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]acetamide		391.462	COC1=CC=C(C=C1)NC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NC3CCC3	InChI=1S/C20H29N3O5/c1-27-15-7-5-14(6-8-15)22-20(26)23-17-10-9-16(28-18(17)12-24)11-19(25)21-13-3-2-4-13/h5-8,13,16-18,24H,2-4,9-12H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17-,18-/m1/s1	C20H29N3O5	OPNJNCHASNUPJL-KZNAEPCWSA-N				lincs	LSM-10335;	;formula	C20H29N3O5
chebi:68040				12-O-deacetyl-19-O-methyl-12-epi-deoxoscalarin		(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-methoxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-13-ol	InChI=1S/C26H42O3/c1-23(2)11-7-12-24(3)17(23)10-13-25(4)18-9-8-16-15-29-22(28-6)21(16)26(18,5)20(27)14-19(24)25/h8,17-22,27H,7,9-15H2,1-6H3/t17-,18-,19+,20+,21+,22+,24-,25-,26+/m0/s1	C26H42O3	402.60990	BIJAKZXAJWXIHK-GLJICWRDSA-N	CO[C@@H]1OCC2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]12				pmid	21341710;	;formula	C26H42O3;	;reaxys	10609265
chebi:115598				3-chloro-4-ethoxy-N-[3-(2-oxazolo[5,4-b]pyridinyl)phenyl]benzamide		393.824	C21H16ClN3O3	InChI=1S/C21H16ClN3O3/c1-2-27-18-9-8-13(12-16(18)22)19(26)24-15-6-3-5-14(11-15)20-25-17-7-4-10-23-21(17)28-20/h3-12H,2H2,1H3,(H,24,26)	CCOC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C3=NC4=C(O3)N=CC=C4)Cl	KNRQWYZQUVVSRF-UHFFFAOYSA-N		chebi:22702		lincs	LSM-27055;	;formula	C21H16ClN3O3
chebi:5131				Flurochloridone		C12H10Cl2F3NO	FC(F)(F)c1cccc(c1)N1CC(CCl)C(Cl)C1=O	OQZCSNDVOWYALR-UHFFFAOYSA-N	Raiser	312.115	Flurochloridone	InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2				cas	61213-25-0;	;kegg	C11100;	;formula	C12H10Cl2F3NO
chebi:130827				(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(4-oxanylmethyl)-N-propan-2-yl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C28H42N4O4	CC(C)NC(=O)N1CC2(CCN(CC2)CC3CCOCC3)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C	InChI=1S/C28H42N4O4/c1-19(2)29-27(34)32-18-28(9-11-31(12-10-28)16-20-7-13-36-14-8-20)25-22-6-5-21(35-4)15-23(22)30(3)26(25)24(32)17-33/h5-6,15,19-20,24,33H,7-14,16-18H2,1-4H3,(H,29,34)/t24-/m1/s1	BQCVDDOTVCTRIE-XMMPIXPASA-N	498.659				lincs	LSM-42376;	;formula	C28H42N4O4
chebi:107529				1-[[2-(4-ethylphenyl)-5-methyl-4-oxazolyl]methyl]-N-[(2-methoxyphenyl)methyl]-4-piperidinecarboxamide		C27H33N3O3	CCC1=CC=C(C=C1)C2=NC(=C(O2)C)CN3CCC(CC3)C(=O)NCC4=CC=CC=C4OC	InChI=1S/C27H33N3O3/c1-4-20-9-11-22(12-10-20)27-29-24(19(2)33-27)18-30-15-13-21(14-16-30)26(31)28-17-23-7-5-6-8-25(23)32-3/h5-12,21H,4,13-18H2,1-3H3,(H,28,31)	MBMSEQXNHWPJPP-UHFFFAOYSA-N	447.570				lincs	LSM-18885;	;formula	C27H33N3O3
chebi:48394				((2-bromo-4-methylphenyl)\{6-[(4-\{[3-(dimethylamino)-2-hydroxypropyl]oxy\}phenyl)amino]pyrimidin-4-yl\}amino)acetonitrile				chebi:18379		formula	
chebi:123132				2-[(1S,3S,4aS,9aR)-6-[(2-cyclopropyl-1-oxoethyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		InChI=1S/C19H23NO6/c21-9-16-19-14(7-12(25-16)8-18(23)24)13-6-11(3-4-15(13)26-19)20-17(22)5-10-1-2-10/h3-4,6,10,12,14,16,19,21H,1-2,5,7-9H2,(H,20,22)(H,23,24)/t12-,14-,16-,19+/m0/s1	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)O	C19H23NO6	361.390	WISUKBIGDPLILZ-BCRCDCHUSA-N				lincs	LSM-34574;	;formula	C19H23NO6
chebi:49043				beta-lactone		1,3-lactones	1,3-lactone	beta-lactones		chebi:25000		formula	
chebi:84695				alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:0)		InChI=1S/C60H113NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)51(69)56(46(40-63)76-58)79-60-55(73)52(70)57(47(41-64)77-60)78-59-53(71)50(68)49(67)45(39-62)75-59/h35,37,43-47,49-60,62-65,67-73H,3-34,36,38-42H2,1-2H3,(H,61,66)/b37-35+/t43-,44+,45+,46+,47+,49-,50-,51+,52+,53+,54+,55+,56+,57-,58+,59+,60-/m0/s1	C60H113NO18	Gb3(d18:1/24:0)	1136.53510	N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]tetracosanamide	MRVRZXMLIKCXOT-SHLWWNIASA-N	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC		chebi:36508		formula	C60H113NO18;	;lipid_maps_instance	LMSP0502AA05
chebi:119840				2-pyridin-4-yl-N-[4-(2-thiazolylsulfamoyl)phenyl]-4-quinolinecarboxamide		InChI=1S/C24H17N5O3S2/c30-23(27-17-5-7-18(8-6-17)34(31,32)29-24-26-13-14-33-24)20-15-22(16-9-11-25-12-10-16)28-21-4-2-1-3-19(20)21/h1-15H,(H,26,29)(H,27,30)	C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=NC=C3)C(=O)NC4=CC=C(C=C4)S(=O)(=O)NC5=NC=CS5	487.557	VBLSKDCBYBLTKM-UHFFFAOYSA-N	C24H17N5O3S2				lincs	LSM-31284;	;formula	C24H17N5O3S2
chebi:94704				2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile		DUQADSPERJRQBW-UHFFFAOYSA-N	C1=CC(=C(C=C1C=C(C#N)C#N)O)[N+](=O)[O-]	InChI=1S/C10H5N3O3/c11-5-8(6-12)3-7-1-2-9(13(15)16)10(14)4-7/h1-4,14H	215.165	C10H5N3O3				lincs	LSM-5752;	;formula	C10H5N3O3
chebi:30980				D-diginose		GOYBREOSJSERKM-QYNIQEEDSA-N	C7H14O4	[H]C([H])(C=O)[C@@]([H])(OC)[C@@]([H])(O)[C@@]([H])(C)O	2,6-dideoxy-3-O-methyl-D-lyxo-hexose	InChI=1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6-,7+/m1/s1	162.18366	2,6-dideoxy-3-O-methyl-D-galactose				beilstein	1722803;	;formula	C7H14O4
chebi:64927				2-oxohex-3-enedioic acid		[H]C(CC(O)=O)=CC(=O)C(O)=O	gamma-oxalocrotonic acid	4-oxalocrotonic acid	QTHJXLFFFTVYJC-UHFFFAOYSA-N	C6H6O5	158.10880	InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)		chebi:36145		cas	31540-68-8;	;formula	C6H6O5
chebi:67439				ananolignan B		COc1cc2c(c(OC)c1OC)-c1c(cc3OCOc3c1OC)[C@@H](OC(C)=O)[C@@H](C)[C@H](C)C2=O	(6S,7S,8S)-1,2,3,13-tetramethoxy-6,7-dimethyl-5-oxo-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-8-yl acetate	C25H28O9	AMQMJZAWJCIUQK-OABGYEMISA-N	472.48440	InChI=1S/C25H28O9/c1-11-12(2)21(34-13(3)26)15-9-17-23(33-10-32-17)25(31-7)19(15)18-14(20(11)27)8-16(28-4)22(29-5)24(18)30-6/h8-9,11-12,21H,10H2,1-7H3/t11-,12-,21-/m0/s1		chebi:35618	chebi:47622		pmid	21381710;	;formula	C25H28O9;	;reaxys	21534258
chebi:112850				N-(4-acetamidophenyl)-2-[[1-(4-ethylphenyl)-5-tetrazolyl]thio]acetamide		UFQMMFCIGWSKDO-UHFFFAOYSA-N	CCC1=CC=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=CC=C(C=C3)NC(=O)C	C19H20N6O2S	InChI=1S/C19H20N6O2S/c1-3-14-4-10-17(11-5-14)25-19(22-23-24-25)28-12-18(27)21-16-8-6-15(7-9-16)20-13(2)26/h4-11H,3,12H2,1-2H3,(H,20,26)(H,21,27)	396.468				lincs	LSM-24260;	;formula	C19H20N6O2S
chebi:44940				4-nitrophenyl methylphosphonate		CP([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O	4-nitrophenyl methylphosphonate	216.10790	C7H7NO5P	VJPXTXIEAOSJBR-UHFFFAOYSA-M	InChI=1S/C7H8NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,12)/p-1				pdb	1KNO;	;pdbechem	PNP;	;pmid	8524836;	;formula	C7H7NO5P;	;drugbank	DB08413
chebi:37264				cerium(4+)		Ce(4+)	cerium(IV) cation	cerium(4+)	ITZXULOAYIAYNU-UHFFFAOYSA-N	Ce	[Ce+4]	140.11600	InChI=1S/Ce/q+4	cerium(4+) ion				cas	16065-90-0;	;gmelin	7609;	;formula	Ce
chebi:90084				(2R)-2-[(1R)-1-hydroxy-20-\{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl\}icosyl]hexacosanoic acid		C81H158O3	DBEVGXIYWUUDPS-IXLNILOOSA-N	C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C(O)=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCC	InChI=1S/C81H158O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-29-33-37-41-45-53-59-65-71-79(81(83)84)80(82)72-66-60-54-46-42-38-34-30-26-28-32-36-40-44-50-56-62-68-76-74-78(76)70-64-58-52-48-47-51-57-63-69-77-73-75(77)67-61-55-49-43-39-35-31-27-20-18-16-14-12-10-8-6-4-2/h75-80,82H,3-74H2,1-2H3,(H,83,84)/t75?,76?,77?,78?,79-,80-/m1/s1	1180.122	(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid		chebi:24654	chebi:25438		pmid	97292;	;formula	C81H158O3
chebi:109564				4-(cyclohexylamino)-2-(3,5-dimethyl-1-pyrazolyl)-5-pyrimidinecarboxylic acid ethyl ester		343.424	CHDHJASAMSWOTG-UHFFFAOYSA-N	CCOC(=O)C1=CN=C(N=C1NC2CCCCC2)N3C(=CC(=N3)C)C	InChI=1S/C18H25N5O2/c1-4-25-17(24)15-11-19-18(23-13(3)10-12(2)22-23)21-16(15)20-14-8-6-5-7-9-14/h10-11,14H,4-9H2,1-3H3,(H,19,20,21)	C18H25N5O2		chebi:78574		lincs	LSM-20992;	;formula	C18H25N5O2
chebi:38176				1,3,5-triazinylamino nitrile		1,3,5-triazinylamino nitriles		chebi:18379		formula	
chebi:123395				3-(2-furanyl)-2-propenoic acid [2-[methyl-(phenylmethyl)amino]-2-oxoethyl] ester		CN(CC1=CC=CC=C1)C(=O)COC(=O)C=CC2=CC=CO2	InChI=1S/C17H17NO4/c1-18(12-14-6-3-2-4-7-14)16(19)13-22-17(20)10-9-15-8-5-11-21-15/h2-11H,12-13H2,1H3	C17H17NO4	GVQCLYXAXQEALH-UHFFFAOYSA-N	299.322		chebi:35748		lincs	LSM-34837;	;formula	C17H17NO4
chebi:129466				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		SSDPHNXAXFTDFA-DOKVQHETSA-N	666.849	InChI=1S/C37H54N4O7/c1-25-22-41(26(2)24-42)36(44)32-21-30(38-35(43)28-12-7-6-8-13-28)16-19-33(32)48-27(3)11-9-10-20-47-34(25)23-40(4)37(45)39-29-14-17-31(46-5)18-15-29/h14-19,21,25-28,34,42H,6-13,20,22-24H2,1-5H3,(H,38,43)(H,39,45)/t25-,26+,27+,34-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC	C37H54N4O7		chebi:24995		lincs	LSM-41017;	;formula	C37H54N4O7
chebi:25637				octadienoate		octadienoates		chebi:59558	chebi:76567		
chebi:119694				3-fluoro-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		C26H29FN4O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO	InChI=1S/C26H29FN4O5S/c1-17-13-31(18(2)15-32)37(34,35)25-8-7-19(21-11-28-16-29-12-21)10-23(25)36-24(17)14-30(3)26(33)20-5-4-6-22(27)9-20/h4-12,16-18,24,32H,13-15H2,1-3H3/t17-,18-,24+/m0/s1	528.598	YKMJVYSWBOXOTH-LLJLJFOGSA-N				lincs	LSM-31139;	;formula	C26H29FN4O5S
chebi:79850				6-(Allylthio)purine		C8H8N4S	GXEFKTJFALYILZ-UHFFFAOYSA-N	C=CCSc1ncnc2nc[nH]c12	192.24100	InChI=1S/C8H8N4S/c1-2-3-13-8-6-7(10-4-9-6)11-5-12-8/h2,4-5H,1,3H2,(H,9,10,11,12)		chebi:35666		kegg	C15348;	;formula	C8H8N4S
chebi:101205				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		SWOCEPZEXMNKQZ-YXOQKGKWSA-N	C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	C27H34N4O5	InChI=1S/C27H34N4O5/c32-17-24-26-22(14-20(35-24)15-25(33)29-9-12-31-10-2-1-3-11-31)21-13-19(6-7-23(21)36-26)30-27(34)18-5-4-8-28-16-18/h4-8,13,16,20,22,24,26,32H,1-3,9-12,14-15,17H2,(H,29,33)(H,30,34)/t20-,22+,24-,26-/m0/s1	494.584				lincs	LSM-12574;	;formula	C27H34N4O5
chebi:31875				Myxalamid D		373.530	InChI=1S/C23H35NO3/c1-7-18(3)22(26)20(5)15-17(2)13-11-9-8-10-12-14-19(4)23(27)24-21(6)16-25/h7-15,20-22,25-26H,16H2,1-6H3,(H,24,27)/b9-8-,12-10+,13-11+,17-15+,18-7+,19-14+/t20-,21+,22+/m1/s1	SJFXXCHPVOUCOT-GWBIGIMOSA-N	Myxalamid D	C\\C=C(/C)[C@H](O)[C@H](C)\\C=C(C)\\C=C\\C=C/C=C/C=C(\\C)C(=O)N[C@@H](C)CO	C23H35NO3		chebi:29348		cas	86934-12-5;	;kegg	C12161;	;formula	C23H35NO3
chebi:70156				(3R)-7-hydroxy-alpha-dunnione		258.26930	(2R)-7-hydroxy-2,3,3-trimethyl-2H-benzo[f][1]benzofuran-4,9-dione	C[C@H]1OC2=C(C(=O)c3ccc(O)cc3C2=O)C1(C)C	QWGVFBHDQGWFGO-SSDOTTSWSA-N	InChI=1S/C15H14O4/c1-7-15(2,3)11-12(17)9-5-4-8(16)6-10(9)13(18)14(11)19-7/h4-7,16H,1-3H3/t7-/m1/s1	C15H14O4				pmid	21174407;	;formula	C15H14O4
chebi:115501				4-(4-nitrophenyl)-N-prop-2-enyl-1-piperazinecarbothioamide		InChI=1S/C14H18N4O2S/c1-2-7-15-14(21)17-10-8-16(9-11-17)12-3-5-13(6-4-12)18(19)20/h2-6H,1,7-11H2,(H,15,21)	IDWNGYCBOHLITE-UHFFFAOYSA-N	C14H18N4O2S	306.385	C=CCNC(=S)N1CCN(CC1)C2=CC=C(C=C2)[N+](=O)[O-]				lincs	LSM-26958;	;formula	C14H18N4O2S
chebi:90963				3-vinylbacteriochlorophyllide d(1-)		{3-[(3S,4S)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(3-)}magnesate(1-)	BJEMYNDCFDVJRP-PVMVIUQGSA-K	C33H31MgN4O3	InChI=1S/C33H34N4O3.Mg/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H3,34,35,36,37,38,39,40);/q;+2/p-3/t17-,21-;/m0./s1	555.931	8-ethyl-12-methyl-3-vinyl-bacteriochlorophyllide d	C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]753)CC(C8C6C)=O)C(=C4C)CC)C(=C2C)C=C		chebi:35757		pmid	17586634;	;formula	C33H31MgN4O3;	;metacyc	CPD-18841
chebi:69144				lumutinine A		YDYVUBYOCQJUBQ-LMLFJIIXSA-N	InChI=1S/C42H48N4O4/c1-21(47)29-18-48-19-30-24(29)13-37-41-28(16-34(30)43(37)3)26-11-22-12-32-25-14-38-40-27(23-9-7-8-10-33(23)45(40)5)15-35(44(38)4)31(25)20-49-42(32,2)50-39(22)17-36(26)46(41)6/h7-11,17-18,24-25,30-32,34-35,37-38H,12-16,19-20H2,1-6H3/t24-,25+,30+,31+,32-,34-,35-,37-,38-,42-/m0/s1	[H][C@]12C[C@@]3([H])C(=COC[C@@]3([H])[C@]([H])(Cc3c1n(C)c1cc4O[C@]5(C)OC[C@@]6([H])[C@]7([H])Cc8c(n(C)c9ccccc89)[C@]([H])(C[C@@]6([H])[C@]5([H])Cc4cc31)N7C)N2C)C(C)=O	C42H48N4O4	672.85490				pmid	22148233;	;formula	C42H48N4O4
chebi:117826				N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3	581.791	C28H43N3O6S2	ANVCKVJMNHXGBG-ZUVQJFRASA-N	InChI=1S/C28H43N3O6S2/c1-20-17-31(21(2)19-32)28(33)24-16-23(29(4)5)12-13-25(24)37-22(3)10-7-8-14-36-26(20)18-30(6)39(34,35)27-11-9-15-38-27/h9,11-13,15-16,20-22,26,32H,7-8,10,14,17-19H2,1-6H3/t20-,21-,22+,26-/m1/s1		chebi:24995		lincs	LSM-29275;	;formula	C28H43N3O6S2
chebi:2980				5,6,7-trimethoxyflavone		InChI=1S/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3	COc1cc2oc(cc(=O)c2c(OC)c1OC)-c1ccccc1	Baicalein 5,6,7-trimethyl ether	312.31664	C18H16O5	HJNJAUYFFFOFBW-UHFFFAOYSA-N	5,6,7-trimethoxy-2-phenyl-4H-chromen-4-one		chebi:27124		cas	973-67-1;	;kegg	C10024;	;formula	C18H16O5;	;lipid_maps_instance	LMPK12111100;	;beilstein	300583;	;pmid	15642351	9222055	18470630;	;knapsack	C00003808;	;reaxys	300583
chebi:31448		chebi:598653	chebi:47361		cyclothiazide		6-chloro-3-(2-norbornen-5-yl)-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide	cyclothiazidum	3-(bicyclo[2.2.1]hept-5-en-2-yl)-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide	BOCUKUHCLICSIY-UHFFFAOYSA-N	389.87800	Cyclothiazide	6-chloro-3,4-dihydro-3-(2-norbornen-5-yl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide	6-chloro-3,4-dihydro-3-(5-norbornen-2-yl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide	cyclothiazide	C14H16ClN3O4S2	NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C2CC3CC2C=C3)cc1Cl	InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)	ciclotiazida	6-chloro-3,4-dihydro-3-(2-norbornen-5-yl)-7-sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide				wikipedia	Cyclothiazide;	;beilstein	722843;	;lincs	LSM-4421;	;kegg	C12685	D01256;	;formula	C14H16ClN3O4S2	389.87800;	;drugbank	DB00606;	;cas	2259-96-3;	;patent	US3275625;	;pmid	19338354;	;pdbechem	CYZ
chebi:17315		chebi:12961		D-glucosamine		D-GlcN	2-amino-2-deoxy-D-glucose	2-deoxy-2-amino-D-glucose	C6H13NO5	2-amino-D-2-deoxyglucose	D-glucosamine		chebi:5417		hmdb	HMDB01514;	;pmid	19067146	59831;	;formula	C6H13NO5;	;reaxys	1724602
chebi:85476				O-hydroxyvaleroyl-L-carnitine		O-hydroxyvaleroyl-(R)-carnitines	O-hydroxyvaleroyl-L-carnitines	C12H23NO5	C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O	261.31472	O-hydroxyvaleroyl-(R)-carnitine		chebi:75659		formula	C12H23NO5
chebi:74058				His-Trp		L-His-L-Trp	341.36450	N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	L-histidyl-L-tryptophan	C17H19N5O3	HW	Histidinyl-Tryptophan	histidyltryptophan	FBTYOQIYBULKEH-ZFWWWQNUSA-N	InChI=1S/C17H19N5O3/c18-13(6-11-8-19-9-21-11)16(23)22-15(17(24)25)5-10-7-20-14-4-2-1-3-12(10)14/h1-4,7-9,13,15,20H,5-6,18H2,(H,19,21)(H,22,23)(H,24,25)/t13-,15-/m0/s1		chebi:46761		hmdb	HMDB28896;	;reaxys	4275044;	;formula	C17H19N5O3
chebi:120387				3-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxanyl]benzamide		InChI=1S/C23H27FN2O5/c1-30-18-7-5-15(6-8-18)13-25-22(28)12-19-9-10-20(21(14-27)31-19)26-23(29)16-3-2-4-17(24)11-16/h2-8,11,19-21,27H,9-10,12-14H2,1H3,(H,25,28)(H,26,29)/t19-,20+,21-/m1/s1	430.470	COC1=CC=C(C=C1)CNC(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	C23H27FN2O5	DVYXTDYPIFUIBC-QHAWAJNXSA-N				lincs	LSM-31830;	;formula	C23H27FN2O5
chebi:117641				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		553.734	InChI=1S/C32H47N3O5/c1-23-20-35(24(2)22-36)32(38)28-19-27(33(4)5)15-16-29(28)40-25(3)12-10-11-17-39-30(23)21-34(6)31(37)18-26-13-8-7-9-14-26/h7-9,13-16,19,23-25,30,36H,10-12,17-18,20-22H2,1-6H3/t23-,24-,25+,30+/m1/s1	ZGCRSIABJPRXFC-ZRIOWSNCSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	C32H47N3O5		chebi:24995		lincs	LSM-29090;	;formula	C32H47N3O5
chebi:49015		chebi:682	chebi:865		1-piperideine-6-carboxylic acid		Delta(1)-piperidine-6-carboxylic acid	OC(=O)C1CCCC=N1	2,3,4,5-tetrahydro-2-pyridinecarboxylic acid	C6H9NO2	127.14120	CSDPVAKVEWETFG-UHFFFAOYSA-N	InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)	2,3,4,5-tetrahydropyridine-2-carboxylic acid		chebi:25384		cas	3038-89-9;	;hmdb	HMDB01084;	;pmid	17288446	7654748;	;formula	C6H9NO2	127.14120;	;reaxys	472021
chebi:86238				greigite		UHUWQCGPGPPDDT-UHFFFAOYSA-N	InChI=1S/3Fe.4S/q+2;2*+3;4*-2	Greigite (Fe3S4)	Fe3S4	295.79500	[S--].[S--].[S--].[S--].[Fe++].[Fe+3].[Fe+3]				wikipedia	Greigite;	;cas	12063-39-7;	;reaxys	23794362	16021373;	;formula	Fe3S4;	;pmid	25874532	25670620	25079475	23742505	25382584	23471871	25835242
chebi:129145				3-[(3aR,4S,9bR)-1-(1,3-benzodioxol-5-ylmethyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		InChI=1S/C27H25N3O3/c28-13-17-2-1-3-19(10-17)20-5-6-23-22(12-20)27-21(24(15-31)29-23)8-9-30(27)14-18-4-7-25-26(11-18)33-16-32-25/h1-7,10-12,21,24,27,29,31H,8-9,14-16H2/t21-,24-,27-/m1/s1	C1CN([C@@H]2[C@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=CC(=C4)C#N)CO)CC5=CC6=C(C=C5)OCO6	439.507	C27H25N3O3	XYLNJKDQZFYWCE-GNMGOMLTSA-N				lincs	LSM-40696;	;formula	C27H25N3O3
chebi:87043				reduced (1->4)-beta-D-mannan		(C18H34O15)n	reduced mannan	mannan(Red)				pmid	26082772;	;formula	(C18H34O15)n
chebi:110470				2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		C24H30N2O5	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC	FHQWFYFYGUWLTN-HJBWUJCXSA-N	InChI=1S/C24H30N2O5/c1-26(2)16-6-9-21-19(10-16)20-11-18(30-22(14-27)24(20)31-21)12-23(28)25-13-15-4-7-17(29-3)8-5-15/h4-10,18,20,22,24,27H,11-14H2,1-3H3,(H,25,28)/t18-,20+,22+,24-/m1/s1	426.506				lincs	LSM-21917;	;formula	C24H30N2O5
chebi:125986				1-[[(4S,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		C28H38N4O6S	BTAXIRVUQPPFKV-ISJBWFOZSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO	558.692	InChI=1S/C28H38N4O6S/c1-20-17-32(21(2)19-33)39(35,36)27-14-9-22(8-7-15-30(3)4)16-25(27)38-26(20)18-31(5)28(34)29-23-10-12-24(37-6)13-11-23/h9-14,16,20-21,26,33H,15,17-19H2,1-6H3,(H,29,34)/t20-,21-,26+/m0/s1				lincs	LSM-37553;	;formula	C28H38N4O6S
chebi:66018				holothurin A3		sodium (3beta,12alpha,13xi)-12,17,25-trihydroxy-18,22-dioxo-18,20-epoxylanost-9(11)-en-3-yl 3-O-methyl-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-6-deoxy-beta-D-glucopyranosyl-(1->2)-4-O-sulfonato-beta-D-xylopyranoside	1237.29100	3beta,12alpha,17alpha,25-tetrahydroxyholost-9(11)-ene-22-one 3-O-[(3-O-methyl)-beta-D-glucopyranosyl-(1->3)beta-D-glucopyranosyl-(1->4)-beta-D-quinovopyranosyl-(1->2)-(4-O-sulpho)-beta-D-xylopyranoside]sodium salt	[Na+].[H][C@]1(O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](CO[C@@]1([H])O[C@H]1CC[C@]2(C)C3=C[C@H](O)C45C(=O)O[C@@](C)(C(=O)CCC(C)(C)O)[C@@]4(O)CC[C@@]5(C)[C@]3([H])CC[C@@]2([H])C1(C)C)OS([O-])(=O)=O	C54H85NaO28S	InChI=1S/C54H86O28S.Na/c1-22-39(78-45-38(65)41(33(60)26(20-56)76-45)79-44-37(64)40(72-9)32(59)25(19-55)75-44)35(62)36(63)43(74-22)80-42-34(61)27(82-83(69,70)71)21-73-46(42)77-31-13-15-50(6)24-18-30(58)54-47(66)81-52(8,29(57)12-14-48(2,3)67)53(54,68)17-16-51(54,7)23(24)10-11-28(50)49(31,4)5;/h18,22-23,25-28,30-46,55-56,58-65,67-68H,10-17,19-21H2,1-9H3,(H,69,70,71);/q;+1/p-1/t22-,23-,25-,26-,27-,28+,30+,31+,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,50-,51+,52+,53+,54?;/m1./s1	OLLMOIQBRSIIQX-FZHRWLFKSA-M				pmid	18087805;	;formula	C54H85NaO28S
chebi:127846				LSM-39402		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C	QSJJIXXWPSYZRO-ZHFAOOELSA-N	C23H31N3O5	429.510	InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-11-16(12-24)5-7-19(18)30-10-9-17-6-8-20(29-4)21(31-17)14-26(3)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17+,20-,21-/m1/s1		chebi:24995		lincs	LSM-39402;	;formula	C23H31N3O5
chebi:4793				Enhydrin		Enhydrin	COC(=O)C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)[C@]2(C)O[C@@H]2C)[C@H]\\1OC(C)=O	464.463	InChI=1S/C23H28O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h8,11,14-18H,1,7,9H2,2-6H3/b13-8+/t11-,14-,15+,16+,17+,18-,22-,23-/m1/s1	VCBNPTWPJQLHQN-FQAPAZNFSA-N	C23H28O10				cas	33880-85-2;	;kegg	C09405;	;knapsack	C00003255;	;formula	C23H28O10
chebi:3060				Benzylsuccinyl-CoA		(R)-2-Benzylsuccinyl-CoA	InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19-,20-,24-,25-,26?,30-/m1/s1	957.732	Benzylsuccinyl-CoA	C32H46N7O19P3S	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC(O)=O)Cc1ccccc1	KIRGTNPWUTXDFF-DULMRFQQSA-N				kegg	C09817;	;formula	C32H46N7O19P3S
chebi:101080				LSM-12452		InChI=1S/C32H39N3O4/c1-22-18-35(23(2)20-36)31(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-39-30(22)19-34(4)32(38)33-24(3)25-12-6-5-7-13-25/h5-17,22-24,30,36H,18-21H2,1-4H3,(H,33,38)/t22-,23-,24-,30-/m1/s1	VBARFQGDBKSOKL-NULUGNBJSA-N	C32H39N3O4	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@H](C)C4=CC=CC=C4)[C@H](C)CO	529.671				lincs	LSM-12452;	;formula	C32H39N3O4
chebi:9210				Soyasaponin A1		XFXHYKZIZSNVSQ-TZRAUYBZSA-N	Soyasaponin A1	InChI=1S/C59H96O29/c1-54(2)16-23-22-8-9-29-56(4)12-11-30(83-53-45(38(72)37(71)43(85-53)48(77)78)87-52-44(36(70)33(67)27(19-62)82-52)86-51-40(74)35(69)32(66)26(18-61)81-51)57(5,21-63)28(56)10-13-59(29,7)58(22,6)15-14-55(23,3)47(46(54)76)88-49-41(75)42(24(64)20-79-49)84-50-39(73)34(68)31(65)25(17-60)80-50/h8,23-47,49-53,60-76H,9-21H2,1-7H3,(H,77,78)/t23-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46-,47+,49-,50-,51-,52-,53+,55+,56-,57+,58+,59+/m0/s1	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O	C59H96O29	1269.378				cas	78693-94-4;	;kegg	C08982;	;knapsack	C00003552;	;formula	C59H96O29
chebi:123137				N-[2-[(2R,5S,6R)-5-[[(2-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclohexanecarboxamide		ABKGFAHRWOKBSI-UXPWSPDFSA-N	421.506	InChI=1S/C22H32FN3O4/c23-17-8-4-5-9-18(17)25-22(29)26-19-11-10-16(30-20(19)14-27)12-13-24-21(28)15-6-2-1-3-7-15/h4-5,8-9,15-16,19-20,27H,1-3,6-7,10-14H2,(H,24,28)(H2,25,26,29)/t16-,19+,20+/m1/s1	C22H32FN3O4	C1CCC(CC1)C(=O)NCC[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3F				lincs	LSM-34579;	;formula	C22H32FN3O4
chebi:33041				chromium pentafluoride		OMKYWARVLGERCK-UHFFFAOYSA-I	[CrF5]	chromium(V) fluoride	chromium pentafluoride	InChI=1S/Cr.5FH/h;5*1H/q+5;;;;;/p-5	pentafluoridochromium	CrF5	146.98812	F[Cr](F)(F)(F)F				gmelin	2374;	;formula	CrF5;	;molbase	199
chebi:15504		chebi:26131	chebi:14838	chebi:2176	chebi:12210		pimeloyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxyhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	Pimelyl-CoA	Pimeloyl-coa	Pimeloyl-coenzyme A	909.68790	Pimeloyl-CoA	C28H46N7O19P3S	LYCRXMTYUZDUGA-UYRKPTJQSA-N	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC(O)=O	InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t16-,21-,22-,23+,27-/m1/s1	6-Carboxyhexanoyl-CoA	Coenzyme A, S-(hydrogen heptanedioate)		chebi:37555		um-bbd_compid	c0218;	;kegg	C01063;	;formula	C28H46N7O19P3S;	;cas	18907-20-5;	;reaxys	11263685;	;knapsack	C00019680;	;pmid	11904168	11322938	1445232	11320134	7383976	8125118	18396082
chebi:109107				4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester		347.391	InChI=1S/C16H17N3O4S/c1-3-23-15(22)11-4-6-12(7-5-11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-8H,3,9H2,1-2H3,(H,18,21)(H,17,19,20)	CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC(=O)C=C(N2)C	MPTMBWCEQLUCHP-UHFFFAOYSA-N	C16H17N3O4S		chebi:48470		lincs	LSM-20505;	;formula	C16H17N3O4S
chebi:130263				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(1-naphthalenyl)urea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	568.687	InChI=1S/C29H36N4O6S/c1-19-16-33(20(2)18-34)28(35)15-22-14-23(12-13-26(22)39-27(19)17-32(3)40(4,37)38)30-29(36)31-25-11-7-9-21-8-5-6-10-24(21)25/h5-14,19-20,27,34H,15-18H2,1-4H3,(H2,30,31,36)/t19-,20-,27-/m1/s1	DDZZKLXHTCIGTN-SEXOINJZSA-N	C29H36N4O6S				lincs	LSM-41812;	;formula	C29H36N4O6S
chebi:122234				N-cyclohexyl-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[[oxo(propylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		CCCNC(=O)N[C@@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NC2CCCCC2	KRKFLLVHIFIBNR-ARFHVFGLSA-N	InChI=1S/C18H31N3O4/c1-2-10-19-18(24)21-15-9-8-14(25-16(15)12-22)11-17(23)20-13-6-4-3-5-7-13/h8-9,13-16,22H,2-7,10-12H2,1H3,(H,20,23)(H2,19,21,24)/t14-,15+,16+/m0/s1	353.457	C18H31N3O4				lincs	LSM-33677;	;formula	C18H31N3O4
chebi:82375				Trichlormethine		VEAUDLLZYJVHRI-UHFFFAOYSA-N	C6H13Cl4N	InChI=1S/C6H12Cl3N.ClH/c7-1-4-10(5-2-8)6-3-9;/h1-6H2;1H	2,2',2''-Trichlorotriethylamine hydrochloride	Cl.ClCCN(CCCl)CCCl	240.98600				cas	817-09-4;	;kegg	C19305;	;formula	C6H13Cl4N
chebi:16373		chebi:389	chebi:18744	chebi:11042		(S)-3-(imidazol-5-yl)lactic acid		O[C@@H](Cc1cnc[nH]1)C(O)=O	ACZFBYCNAVEFLC-YFKPBYRVSA-N	(2S)-2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid	156.13940	InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m0/s1	(S)-3-(imidazol-5-yl)lactic acid	C6H8N2O3	(S)-3-(imidazol-5-yl)lactate	(S)-3-(Imidazol-5-yl)lactate		chebi:27487		beilstein	6503796;	;kegg	C03817;	;formula	C6H8N2O3
chebi:32613				isoleucinium		rel-(1R,2R)-1-carboxy-2-methylbutan-1-aminium	isoleucinium	isoleucine cation	H2ile(+)				formula	;	;gmelin	1651827
chebi:35033				triphenyl phosphate		Triphenylphosphate	TPP	Phosphoric acid, triphenyl ester	O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1	XZZNDPSIHUTMOC-UHFFFAOYSA-N	Triphenyl phosphate	C18H15O4P	326.28306	InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H	triphenyl phosphate	Triphenoxyphosphine oxide				wikipedia	Triphenyl_phosphate;	;beilstein	1888236;	;kegg	C14235;	;formula	C18H15O4P;	;cas	115-86-6;	;reaxys	1888236;	;pmid	24395120	24316320
chebi:104407				2-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		435.558	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)COC)OC[C@@H]1C)C)OC)C	InChI=1S/C23H37N3O5/c1-7-10-26-12-16(2)21(30-6)13-25(4)23(28)19-11-18(24-22(27)15-29-5)8-9-20(19)31-14-17(26)3/h8-9,11,16-17,21H,7,10,12-15H2,1-6H3,(H,24,27)/t16-,17-,21+/m0/s1	ZSTCKDKDRWVGTF-XGHQBKJUSA-N	C23H37N3O5		chebi:24995		lincs	LSM-15771;	;formula	C23H37N3O5
chebi:75752				isorhamnetin 7-O-beta-D-glucopyranoside		3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside	478.40290	COc1cc(ccc1O)-c1oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1O	YCUNOXSUHVGZRI-XMHBHJPISA-N	C22H22O12	InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m1/s1		chebi:25401	chebi:22798		cas	6743-96-0;	;reaxys	1277278;	;formula	C22H22O12
chebi:50929				aziridinium		C1C[NH2+]1	C2H6N	aziridinium ion	InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2/p+1	NOWKCMXCCJGMRR-UHFFFAOYSA-O	aziridinium	44.07578				gmelin	322803;	;formula	C2H6N
chebi:104009				carbamimidothioic acid [3-(4-bromophenyl)-1-phenyl-4-pyrazolyl]methyl ester		C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Br)CSC(=N)N	InChI=1S/C17H15BrN4S/c18-14-8-6-12(7-9-14)16-13(11-23-17(19)20)10-22(21-16)15-4-2-1-3-5-15/h1-10H,11H2,(H3,19,20)	C17H15BrN4S	387.298	HWMASQCYVGFFIE-UHFFFAOYSA-N				lincs	LSM-15363;	;formula	C17H15BrN4S
chebi:73351				Ala-Gly-Tyr		InChI=1S/C14H19N3O5/c1-8(15)13(20)16-7-12(19)17-11(14(21)22)6-9-2-4-10(18)5-3-9/h2-5,8,11,18H,6-7,15H2,1H3,(H,16,20)(H,17,19)(H,21,22)/t8-,11-/m0/s1	AGY	L-Ala-Gly-L-Tyr	309.31780	L-alanylglycyl-L-tyrosine	C14H19N3O5	NIZKGBJVCMRDKO-KWQFWETISA-N	C[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	A-G-Y		chebi:47923		formula	C14H19N3O5
chebi:52723				tris(1,10-phenanthroline)ruthenium(II) dichloride dihydrate		InChI=1S/3C12H8N2.2ClH.2H2O.Ru/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;;/h3*1-8H;2*1H;2*1H2;/q;;;;;;;+2/p-2	748.62000	WRAOQAUYBAGBEE-UHFFFAOYSA-L	O.O.[Cl-].[Cl-].C1=Cc2ccc3C=CC=[N]4c3c2[N](=C1)[Ru++]4123[N]4=CC=Cc5ccc6C=CC=[N]1c6c45.C1=Cc4ccc5C=CC=[N]2c5c4[N]3=C1	C36H28Cl2N6O2Ru	tris(1,10-phenanthroline-kappa(2)N(1),N(10))ruthenium(2+) dichloride dihydrate				formula	C36H28Cl2N6O2Ru
chebi:88932				PC(20:4(8Z,11Z,14Z,17Z)/P-16:0)		PC(36:4)	Lecithin	C(C(COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)O/C=C\\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	1-Eicsoatetraenoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine	GPCho(20:4n3/16:0)	GPCho(20:4/16:0)	Phosphatidylcholine(36:4)	PC(20:4w3/16:0)	766.084	Phosphatidylcholine(20:4w3/16:0)	C44H80NO7P	PC(20:4/16:0)	Phosphatidylcholine(20:4n3/16:0)	[2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)50-41-43(42-52-53(47,48)51-40-38-45(3,4)5)49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,36,39,43H,6-7,9,11-13,15,17-19,21,23,26-35,37-38,40-42H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,39-36-	1-Eicsoic acid	PC aa C36:4	GPCho(36:4)	Phosphatidylcholine(20:4/16:0)	YNVRQZFWYTWRSS-IXSFRKHYSA-N	PC(20:4n3/16:0)	GPCho(20:4w3/16:0)	1-Eicsoate		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08488;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H80NO7P;	;pmid	24023812
chebi:121491				acetic acid [4-[2-(8-acetyloxy-2-quinolinyl)ethenyl]-2-ethoxy-3-nitrophenyl] ester		C23H20N2O7	InChI=1S/C23H20N2O7/c1-4-30-23-20(32-15(3)27)13-10-17(22(23)25(28)29)9-12-18-11-8-16-6-5-7-19(21(16)24-18)31-14(2)26/h5-13H,4H2,1-3H3	436.415	CCOC1=C(C=CC(=C1[N+](=O)[O-])C=CC2=NC3=C(C=CC=C3OC(=O)C)C=C2)OC(=O)C	KQMWGMYCERRTFP-UHFFFAOYSA-N		chebi:35618		lincs	LSM-32934;	;formula	C23H20N2O7
chebi:34474				6alpha-Fluoroprednisolone		C21H27FO5	MYYIMZRZXIQBGI-HVIRSNARSA-N	378.435	Fluprednisolone	6alpha-Fluoro-11beta,17alpha,21-trihydroxypregna-1,4-diene-3,20-dione	C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO	InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1	6alpha-Fluoroprednisolone				cas	53-34-9;	;kegg	D04227	C14618;	;formula	C21H27FO5
chebi:35528				gonane		232.40422	UACIBCPNAKBWHX-CTBOZYAPSA-N	InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12?,13-,14-,15+,16+,17-/m0/s1	C17H28	gonane	[H][C@@]12CCC[C@@]1([H])[C@]1([H])CCC3CCCC[C@]3([H])[C@@]1([H])CC2				beilstein	3125524;	;formula	C17H28
chebi:95486				N-[[(2S,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		513.627	FLFHXFOLABGIIH-DCLXLUIPSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	InChI=1S/C28H39N3O6/c1-19-16-31(20(2)18-32)27(34)23-14-21(6-11-28(35)9-4-5-10-28)15-29-25(23)37-24(19)17-30(3)26(33)22-7-12-36-13-8-22/h14-15,19-20,22,24,32,35H,4-5,7-10,12-13,16-18H2,1-3H3/t19-,20+,24+/m0/s1	C28H39N3O6		chebi:35618		lincs	LSM-6865;	;formula	C28H39N3O6
chebi:3110				biotinyl-5'-AMP		5'-O-[hydroxy({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy)phosphoryl]adenosine	Biotinyl-5'-AMP	UTQCSTJVMLODHM-RHCAYAJFSA-N	[H][C@]12CS[C@@H](CCCCC(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2	C20H28N7O9PS	573.51786	InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1		chebi:37021		kegg	C05921;	;reaxys	20733000;	;formula	C20H28N7O9PS
chebi:91384				3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenol		C1=CC(=CC(=C1)N)C2=CC3=C(N2)N=CN=C3OC4=CC=CC(=C4)O	318.330	C18H14N4O2	InChI=1S/C18H14N4O2/c19-12-4-1-3-11(7-12)16-9-15-17(22-16)20-10-21-18(15)24-14-6-2-5-13(23)8-14/h1-10,23H,19H2,(H,20,21,22)	VPVLEBIVXZSOMQ-UHFFFAOYSA-N				lincs	LSM-1111;	;formula	C18H14N4O2
chebi:32326				beta-Keto-L-tyrosyl-[pcp]		beta-Keto-L-tyrosyl-[pcp]	N[C@H](C(=O)S[*])C(=O)c1ccc(O)cc1	C9H8NO3SR				kegg	C12463;	;formula	C9H8NO3SR
chebi:69898				PM050463		C25H36O4	InChI=1S/C25H36O4/c1-9-18(4)23(26)19(5)15-17(3)12-10-11-16(2)13-14-22-20(6)24(27)21(7)25(28-8)29-22/h9-10,12-16,19,23,26H,11H2,1-8H3/b12-10+,14-13+,17-15+,18-9+/t16?,19-,23+/m1/s1	COc1oc(\\C=C\\C(C)C\\C=C\\C(C)=C\\[C@@H](C)[C@@H](O)C(\\C)=C\\C)c(C)c(=O)c1C	PIYNCLUPGLBENL-FJPKWDFVSA-N	400.55090	2-[(1E,5E,7E,9R,10R,11E)-10-Hydroxy-3,7,9,11-tetramethyl-1,5,7,11-tridecatetraen-1-yl]-6-methoxy-3,5-dimethyl-4H-pyran-4-one				pmid	21718029;	;formula	C25H36O4
chebi:100879				(3R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-(3-phenylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		ONCHJBADZSUODG-HOHRNCFUSA-N	C34H35N3O5S	InChI=1S/C34H35N3O5S/c1-34(2,3)43(40)37-20-26-18-27(33(39)35-19-22-12-13-29-30(16-22)42-21-41-29)36-32(31(26)28(37)14-15-38)25-11-7-10-24(17-25)23-8-5-4-6-9-23/h4-13,16-18,28,38H,14-15,19-21H2,1-3H3,(H,35,39)/t28-,43-/m1/s1	597.726	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC=C4)C(=O)NCC5=CC6=C(C=C5)OCO6				lincs	LSM-12253;	;formula	C34H35N3O5S
chebi:18935				hex-3-yne-2,5-diyl bis(methanesulfonate)		CB2058	1,4-dimethanesulfonoxybut-2-yne		chebi:25223		
chebi:74747				5-methyl-imidazole-4-carboxylic acid		InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)	Cc1[nH]cnc1C(O)=O	126.11330	5-methyl-1H-imidazole-4-carboxylic acid	C5H6N2O2	ULHLTDXPKWELHQ-UHFFFAOYSA-N		chebi:38307		cas	1457-59-6;	;reaxys	3904376;	;formula	C5H6N2O2
chebi:99573				LSM-10952		C26H22FN3O2	C1=CC=C(C=C1)C=CC2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)NC4=CC=CC=C4F)CO	InChI=1S/C26H22FN3O2/c27-21-8-4-5-9-22(21)29-26(32)30-23(16-28)25(24(30)17-31)20-14-12-19(13-15-20)11-10-18-6-2-1-3-7-18/h1-15,23-25,31H,17H2,(H,29,32)/t23-,24+,25+/m0/s1	427.471	FKHVKGICKJIMOZ-ISJGIBHGSA-N				lincs	LSM-10952;	;formula	C26H22FN3O2
chebi:105255				3-[(2-fluorophenyl)methyl]-5-[(5-methyl-2-furanyl)methylidene]imidazolidine-2,4-dione		300.285	YBPHTKMACUYNBI-UHFFFAOYSA-N	C16H13FN2O3	InChI=1S/C16H13FN2O3/c1-10-6-7-12(22-10)8-14-15(20)19(16(21)18-14)9-11-4-2-3-5-13(11)17/h2-8H,9H2,1H3,(H,18,21)	CC1=CC=C(O1)C=C2C(=O)N(C(=O)N2)CC3=CC=CC=C3F				lincs	LSM-16618;	;formula	C16H13FN2O3
chebi:133522				1-icosapentaenoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-icosapentaenoyl-GPE	GPE(20:5)	PE(20:5/0:0)	LPE(20:5/0:0)	PE(20:5)	1-eicosapentaenoyl-GPE	1-eicosapentaenoyl-sn-glycero-3-phosphoethanolamine zwitterion	LPE(20:5)	242.144	O(P(=O)(OCC[NH3+])[O-])C[C@H](O)COC(*)=O	1-eicosapentaenoyl-GPE (20:5)	GPE(20:5/0:0)	C6H13NO7PR		chebi:64381		formula	C6H13NO7PR
chebi:32432				L-alaninium		InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1/t2-/m0/s1	C3H8NO2	QNAYBMKLOCPYGJ-REOHCLBHSA-O	L-alanine cation	90.10116	L-alaninium	C[C@H]([NH3+])C(O)=O	(1S)-1-carboxyethanaminium		chebi:32440		gmelin	362664;	;formula	C3H8NO2
chebi:58241				N(2)-(3-carboxylatopropionyl)-L-arginine(1-)		N(2)-(3-carboxylatopropionyl)-L-arginine anion	NC(=[NH2+])NCCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O	(2S)-5-{[amino(iminio)methyl]amino}-2-[(3-carboxylatopropanoyl)amino]pentanoate	InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/p-1/t6-/m0/s1	273.26580	UMOXFSXIFQOWTD-LURJTMIESA-M	N(2)-(3-carboxylatopropionyl)-L-arginine	C10H17N4O5		chebi:59874		formula	C10H17N4O5
chebi:110751				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[[4-(2-pyridinyl)phenyl]methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C33H42N4O4/c1-6-9-32(38)35-27-15-16-28-30(18-27)41-22-24(3)37(19-23(2)31(40-5)21-36(4)33(28)39)20-25-11-13-26(14-12-25)29-10-7-8-17-34-29/h7-8,10-18,23-24,31H,6,9,19-22H2,1-5H3,(H,35,38)/t23-,24-,31+/m1/s1	C33H42N4O4	JEZVAYALKLQWEA-GQIGMWPISA-N	558.712	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C)OC)C		chebi:24995		lincs	LSM-22195;	;formula	C33H42N4O4
chebi:96933				3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		477.558	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@@H](C)CO	RMZGJSLXUIRDMP-VCBZYWHSSA-N	C22H35N7O5	InChI=1S/C22H35N7O5/c1-14-10-28(15(2)12-30)20(31)7-6-8-29-18(9-23-26-29)13-33-19(14)11-27(5)22(32)24-21-16(3)25-34-17(21)4/h9,14-15,19,30H,6-8,10-13H2,1-5H3,(H,24,32)/t14-,15+,19+/m1/s1		chebi:24995		lincs	LSM-8312;	;formula	C22H35N7O5
chebi:111979				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(2-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CC=CC=N4	508.610	HCZWFODQKFSZHJ-HHJKRLRDSA-N	InChI=1S/C28H36N4O5/c1-18-15-32(26(33)14-21-7-5-6-12-29-21)19(2)17-37-24-11-10-22(30-27(34)20-8-9-20)13-23(24)28(35)31(3)16-25(18)36-4/h5-7,10-13,18-20,25H,8-9,14-17H2,1-4H3,(H,30,34)/t18-,19+,25-/m1/s1	C28H36N4O5		chebi:24995		lincs	LSM-23392;	;formula	C28H36N4O5
chebi:84357				3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvate		epoxy-4S-H4HPP	3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]-2-oxopropanoate	C9H11O5	InChI=1S/C9H12O5/c10-5-2-1-4(7-8(5)14-7)3-6(11)9(12)13/h4-5,7-8,10H,1-3H2,(H,12,13)/p-1/t4-,5+,7+,8-/m0/s1	GDGJNVNXUIMBFT-LAHCRNKXSA-M	199.18120	O[C@@H]1CC[C@@H](CC(=O)C([O-])=O)[C@H]2O[C@@H]12		chebi:35179		metacyc	CPD-17536;	;formula	C9H11O5;	;pmid	23317005
chebi:131461				3-bromopyruvic acid		InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)	bromopyruvic acid	3-BP	166.958	3-bromo-2-oxopropanoic acid	bromopyruvate	3-Bromopyruvate	C(O)(C(=O)CBr)=O	PRRZDZJYSJLDBS-UHFFFAOYSA-N	C3H3BrO3		chebi:35910		wikipedia	Bromopyruvic_acid;	;formula	C3H3BrO3;	;cas	1113-59-3;	;pmid	26715289	26740252	26053972	26862728	26708213	26922560	26815411	26530887	26825851;	;reaxys	1746786;	;metacyc	3-BROMOPYRUVATE
chebi:9600				(S)-timolol maleate		(-)-1-(tert-butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)-2-propanol maleate	Timoptic	432.49200	(S)-timolol hydrogen maleate	C17H28N4O7S	timolol hydrogen maleate	OC(=O)\\C=C/C(O)=O.CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	timolol maleate	WLRMANUAADYWEA-NWASOUNVSA-N	InChI=1S/C13H24N4O3S.C4H4O4/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;5-3(6)1-2-4(7)8/h10,14,18H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t10-;/m0./s1	(2S)-1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol (2Z)-but-2-enedioate	Blocadren				cas	26921-17-5;	;drugbank	DB00373;	;kegg	D00603;	;reaxys	6049992;	;formula	C17H28N4O7S
chebi:72643				8-HETE		C20H32O3	NLUNAYAEIJYXRB-HEJOTXCHSA-N	8-hydroxy-5Z,9E,11Z,14Z-eicosatetraenoic acid	320.46630	InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+	(5Z,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoic acid	CCCCC\\C=C/C\\C=C/C=C/C(O)C\\C=C/CCCC(O)=O		chebi:36275		reaxys	4688094;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03060086
chebi:84588				trans-2,3-unsaturated fatty aldehyde		trans-2-enal	[*]\\C=C\\C=O	2E-fatty aldehyde	C3H3OR		chebi:51688	chebi:35746		formula	C3H3OR
chebi:3480				cefamandole		Cefadole	cefamandole	cefamandol	C18H18N6O5S2	OLVCFLKTBJRLHI-AXAPSJFSSA-N	cefamandolum	L-Cefamandole	Cephamandole	(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	462.50300	[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C(O)=O	InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1	7beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylic acid	Cephadole	(6R,7R)-7-(R)-Mandelamido-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-carboxylic acid		chebi:23066		wikipedia	Cefamandole;	;beilstein	5406309;	;kegg	C06879	D02344;	;formula	C18H18N6O5S2;	;drugbank	DB01326;	;cas	34444-01-4;	;patent	DE2018600	DE2312997	US3641021	US3840531;	;pmid	12833570	15828189	12569987
chebi:88397				DG(18:1(11Z)/18:4(6Z,9Z,12Z,15Z)/0:0)		DG(18:1/18:4)	DG(18:1w7/18:4w3)	Diglyceride	DAG(18:1n7/18:4n3)	Diacylglycerol	(2S)-1-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate	C39H66O5	InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18,20,24,26,37,40H,3-5,7,9-11,16-17,19,21-23,25,27-36H2,1-2H3/b8-6-,14-12-,15-13-,20-18-,26-24-/t37-/m0/s1	Diacylglycerol(18:1w7/18:4w3)	DG(36:5)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	DG(18:1n7/18:4n3)	1-Vaccenoyl-2-stearidonoyl-sn-glycerol	Diacylglycerol(18:1n7/18:4n3)	Diacylglycerol(36:5)	DAG(36:5)	Diacylglycerol(18:1/18:4)	614.940	DAG(18:1w7/18:4w3)	DAG(18:1/18:4)	RJZXOVDQLWQIPM-MUYODOAPSA-N		chebi:18035		hmdb	HMDB07193;	;pmid	20671299;	;formula	C39H66O5
chebi:72358				phosphatidylethanolamine 48:2		PE 48:2	PE(48:2)	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C53H102NO8P	912.3579	phosphatidylethanolamine(48:2)		chebi:64612		formula	C53H102NO8P
chebi:91685				11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid		C16H28O3	MNYBEULOKRVZKY-UHFFFAOYSA-N	268.392	CC(CCCC(C)(C)OC)CC=CC(=CC(=O)O)C	InChI=1S/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)				lincs	LSM-1528;	;formula	C16H28O3
chebi:17799		chebi:1216	chebi:19714	chebi:11630		2-methylserine		C4H9NO3	InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)	119.11920	2-amino-2-methyl-3-hydroxypropanoic acid	2-Methylserine	CDUUKBXTEOFITR-UHFFFAOYSA-N	CC(N)(CO)C(O)=O	2-methylserine		chebi:83925		pmid	19924838;	;kegg	C02115;	;formula	C4H9NO3;	;cas	5424-29-3	3398-40-1;	;reaxys	1721693;	;metacyc	CPD-390
chebi:124349				4,4,4-trifluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		InChI=1S/C26H33F3N4O4/c1-17-13-33(18(2)16-34)25(36)21-12-20(31-24(35)6-9-26(27,28)29)4-5-22(21)37-23(17)15-32(3)14-19-7-10-30-11-8-19/h4-5,7-8,10-12,17-18,23,34H,6,9,13-16H2,1-3H3,(H,31,35)/t17-,18+,23-/m0/s1	PALRSHXOGLADEF-IXFSTUDKSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO	522.561	C26H33F3N4O4				lincs	LSM-35791;	;formula	C26H33F3N4O4
chebi:113430				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C24H37N5O3/c1-18-8-5-6-9-21(18)14-27(4)15-23-19(2)13-28(20(3)16-30)24(31)10-7-11-29-22(17-32-23)12-25-26-29/h5-6,8-9,12,19-20,23,30H,7,10-11,13-17H2,1-4H3/t19-,20-,23-/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3C)[C@@H](C)CO	C24H37N5O3	443.583	UFUZIZHGCRPPRZ-JTAQYXEDSA-N		chebi:24995		lincs	LSM-24840;	;formula	C24H37N5O3
chebi:83281				ferriheme a3		JDCCRDMXPNAUND-UZKJWJNUSA-L	InChI=1S/C49H64N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,23-30,46,55H,1,10-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+3/p-2/b38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;	CC(C)CCCC(C)CCCC(C)CCCC(O)c1c(C)c2C=C3C(C=O)=C(CCC(O)=O)C4=[N]3[Fe+]35[N]6=C(C=c7c(C)c(CCC(O)=O)c(=C4)n37)C(C=C)=C(C)C6=Cc1n25	{3,3'-[3-formyl-8-(1-hydroxy-5,9,13-trimethyltetradecyl)-7,12,17-trimethyl-13-vinylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(2-)}iron(1+)	858.88400	C49H62FeN4O6		chebi:24479		formula	C49H62FeN4O6
chebi:90483				1-(1Z-octadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine		InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,33,36,40H,3-11,13,15-17,19,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b14-12-,20-18-,36-33-/t40-/m1/s1	PE P-18:0/18:2	PE(P-18:0/18:2(9Z,12Z))	P(OC[C@@H](CO/C=C\\CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)(=O)(OCCN)O	C41H78NO7P	728.036	XVXISDREVDGQPX-PISDLAQISA-N	(17Z,21R)-27-amino-24-hydroxy-24-oxo-19,23,25-trioxa-24lambda(5)-phosphaheptacos-17-en-21-yl (9Z,12Z)-octadeca-9,12-dienoate	1-(1Z-octadecenyl)-2-(9Z,12Z-octadecadienoyl)-glycero-3-phosphoethanolamine		chebi:17476		hmdb	HMDB11376;	;formula	C41H78NO7P;	;lipid_maps_instance	LMGP02030046
chebi:109758				2-amino-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile		C14H13N3S	InChI=1S/C14H13N3S/c15-8-10-13(12-6-3-7-18-12)9-4-1-2-5-11(9)17-14(10)16/h3,6-7H,1-2,4-5H2,(H2,16,17)	255.340	FTKATHYCSFVXJI-UHFFFAOYSA-N	C1CCC2=C(C1)C(=C(C(=N2)N)C#N)C3=CC=CS3				lincs	LSM-21186;	;formula	C14H13N3S
chebi:57992				2-(carboxylatomethoxy)succinate(3-)		InChI=1S/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3	[O-]C(=O)COC(CC([O-])=O)C([O-])=O	2-(carboxylatomethoxy)butanedioate trianion	2-(carboxylatomethoxy)succinate trianion	CIOXZGOUEYHNBF-UHFFFAOYSA-K	2-(carboxylatomethoxy)butanedioate	2-(carboxylatomethoxy)succinate	C6H5O7	189.09970	2-(carboxylatomethoxy)butanedioate(3-)		chebi:27092		reaxys	3971247;	;formula	C6H5O7
chebi:118858				1-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(3-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]-3-(2-methoxyphenyl)urea		InChI=1S/C23H28N6O4/c1-32-21-7-3-2-6-18(21)25-23(31)26-19-9-8-17(33-22(19)15-30)10-12-29-14-20(27-28-29)16-5-4-11-24-13-16/h2-7,11,13-14,17,19,22,30H,8-10,12,15H2,1H3,(H2,25,26,31)/t17-,19-,22+/m0/s1	COC1=CC=CC=C1NC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCN3C=C(N=N3)C4=CN=CC=C4	452.507	IYNBDOOKZCJAQL-LQBOVUBWSA-N	C23H28N6O4				lincs	LSM-30307;	;formula	C23H28N6O4
chebi:65742				5-O-demethylpaxanthonin		396.43310	C23H24O6	[H][C@@]1(C[C@]([H])(c2c(O)cc3oc4c(O)c(O)ccc4c(=O)c3c2O)C(C)(C)C1)C(C)=C	InChI=1S/C23H24O6/c1-10(2)11-7-13(23(3,4)9-11)17-15(25)8-16-18(21(17)28)19(26)12-5-6-14(24)20(27)22(12)29-16/h5-6,8,11,13,24-25,27-28H,1,7,9H2,2-4H3/t11-,13+/m0/s1	2-[(1S,4S)-2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]-1,3,5,6-tetrahydroxy-9H-xanthen-9-one	LYMUFMGSOHLCHO-WCQYABFASA-N	1,3,5,6-tetrahydroxy-2-(2',2'-dimethyl-4'-isopropenyl)-cyclopentanylxanthone		chebi:51149		chemspider	13100107;	;reaxys	7665231;	;formula	C23H24O6;	;pmid	15165152	8862040
chebi:99678				N-[(2R,4aR,12aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		JZWHDUCFLDKMHA-CIXCFARBSA-N	InChI=1S/C30H35N3O8/c1-33-23-5-4-21(14-28(34)31-15-18-2-6-25-26(12-18)40-17-39-25)41-27(23)16-38-24-7-3-20(13-22(24)30(33)36)32-29(35)19-8-10-37-11-9-19/h2-3,6-7,12-13,19,21,23,27H,4-5,8-11,14-17H2,1H3,(H,31,34)(H,32,35)/t21-,23-,27+/m1/s1	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NCC5=CC6=C(C=C5)OCO6	C30H35N3O8	565.615				lincs	LSM-11057;	;formula	C30H35N3O8
chebi:133444				1-O-acyl-ceramide		1-O-acyl-ceramide	C5H6NO4R3	*[C@@H](O)[C@@H](NC(*)=O)COC(*)=O	144.106	1-O-acyl-N-acyl-sphingoid base		chebi:17761		formula	C5H6NO4R3
chebi:109271				(6-methoxy-3,4-dihydro-2H-carbazol-1-yl)hydrazine		C13H15N3O	YAVCQAQMBZRBPN-UHFFFAOYSA-N	COC1=CC2=C3CCCC(=C3N=C2C=C1)NN	229.278	InChI=1S/C13H15N3O/c1-17-8-5-6-11-10(7-8)9-3-2-4-12(16-14)13(9)15-11/h5-7,16H,2-4,14H2,1H3				lincs	LSM-20668;	;formula	C13H15N3O
chebi:63675				sodium succinate (anhydrous)		disodium butanedioate	Succinic acid disodium salt	InChI=1S/C4H6O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H2,(H,5,6)(H,7,8);;/q;2*+1/p-2	anhydrous disodium succinate	C4H4Na2O4	disodium succinate (anh.)	ZDQYSKICYIVCPN-UHFFFAOYSA-L	disodium succinate (anhydrous)	162.05170	anhydrous sodium succinate	[Na+].[Na+].[O-]C(=O)CCC([O-])=O	disodium succinate				beilstein	3917246;	;cas	150-90-3;	;reaxys	3917246;	;formula	C4H4Na2O4
chebi:78245				(2-amino-1-hydroxyethyl)phosphonate zwitterion		hydrogen (2-ammonio-1-hydroxyethyl)phosphonate	141.06300	(2-amino-1-hydroxyethyl)phosphonate	RTTXIBKRJFIBBG-UHFFFAOYSA-N	hydrogen (2-azaniumyl-1-hydroxyethyl)phosphonate	C2H8NO4P	[NH3+]CC(O)P(O)([O-])=O	InChI=1S/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7)				pmid	22564006;	;formula	C2H8NO4P;	;metacyc	CPD-16526
chebi:130470				3-cyclohexyl-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[oxo-(propan-2-ylamino)methyl]amino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		531.688	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	RCXZWUYRMIXVKB-OHUGHZGNSA-N	InChI=1S/C28H45N5O5/c1-18(2)29-27(36)30-23-11-12-24-21(13-23)14-26(35)33(20(4)17-34)15-19(3)25(38-24)16-32(5)28(37)31-22-9-7-6-8-10-22/h11-13,18-20,22,25,34H,6-10,14-17H2,1-5H3,(H,31,37)(H2,29,30,36)/t19-,20+,25-/m1/s1	C28H45N5O5		chebi:35618		lincs	LSM-42019;	;formula	C28H45N5O5
chebi:116425				N'-[(3,5-dibromo-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-2-ethyl-2-hydroxybutanehydrazide		InChI=1S/C13H16Br2N2O3/c1-3-13(20,4-2)12(19)17-16-7-8-5-9(14)6-10(15)11(8)18/h5-7,16,20H,3-4H2,1-2H3,(H,17,19)	408.085	C13H16Br2N2O3	LMXUYULRMFYHNH-UHFFFAOYSA-N	CCC(CC)(C(=O)NNC=C1C=C(C=C(C1=O)Br)Br)O				lincs	LSM-27879;	;formula	C13H16Br2N2O3
chebi:73924				His-Ala		HA	Histidinyl-Alanine	N-(2-Amino-2-carboxyethyl)histidine	C9H14N4O3	L-His-L-Ala	L-histidyl-L-alanine	histidylalanine	226.23250	FRJIAZKQGSCKPQ-FSPLSTOPSA-N	InChI=1S/C9H14N4O3/c1-5(9(15)16)13-8(14)7(10)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1	Histidinoalanine	C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O		chebi:46761		cas	16874-75-2;	;hmdb	HMDB28878;	;reaxys	89967;	;formula	C9H14N4O3;	;pmid	21612224
chebi:80069				Methylsulfomycin I		InChI=1S/C55H54N16O16S2/c1-13-30-51-69-37(27(10)86-51)48(82)60-23(6)43(77)61-24(7)50-68-36(26(9)85-50)39-29(14-15-31(62-39)44(78)59-22(5)42(76)58-21(4)41(75)57-20(3)40(56)74)54-65-34(17-88-54)46(80)67-35(25(8)73)47(81)64-32(16-19(2)72)52-70-38(28(11)87-52)49(83)71-53(84-12)55-66-33(18-89-55)45(79)63-30/h13-19,25,35,53,72-73H,3-7H2,1-2,8-12H3,(H2,56,74)(H,57,75)(H,58,76)(H,59,78)(H,60,82)(H,61,77)(H,63,79)(H,64,81)(H,67,80)(H,71,83)/b30-13-,32-16-	C55H54N16O16S2	1259.24500	AGPXPIZWMMLJPG-CBZXLTCLSA-N	COC1NC(=O)c2nc(oc2C)\\C(NC(=O)C(NC(=O)c2csc(n2)-c2ccc(nc2-c2nc(oc2C)C(=C)NC(=O)C(=C)NC(=O)c2nc(oc2C)\\C(NC(=O)c2csc1n2)=C\\C)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)C(C)O)=C\\C(C)O				kegg	C15741;	;formula	C55H54N16O16S2
chebi:51508				carbonyl(eta(5)-cyclopentadienyl)(1,3-dimethylimidazolidin-2-ylidene)rhodium		294.15518	C11H15N2ORh	InChI=1S/C5H10N2.C5H5.CO.Rh/c1-6-3-4-7(2)5-6;1-2-4-5-3-1;1-2;/h3-4H2,1-2H3;1-5H;;	CN1CCN(C)C1=[Rh]1234(C#[O])C5C1C2C3C45	QFYVNJDIDAQHEC-UHFFFAOYSA-N	carbonyl(eta(5)-cyclopentadienyl)(1,3-dimethylimidazolidin-2-ylidene)rhodium				gmelin	794506;	;formula	C11H15N2ORh
chebi:133206				trans-3-hydroxycotinine beta-D-glucuronide		WALNNKZUGHYSCT-MGKNELHOSA-N	trans-3'-Hydroxycotinine-O-glucuronide	O1[C@H](C(O)=O)[C@H]([C@H](O)[C@H]([C@@H]1O[C@@H]2C[C@H](N(C)C2=O)C=3C=NC=CC3)O)O	trans-3-Hydroxycotinine glucuronide	3'-Hydroxycotnine-glucuronide	C16H20N2O8	368.339	(3R,5S)-1-methyl-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl beta-D-glucopyranosiduronic acid	3-hydroxycotinine glucuronide	3HC-Gluc	InChI=1S/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24)/t8-,9+,10-,11-,12+,13-,16+/m0/s1		chebi:15341	chebi:74223		cas	132929-88-5;	;hmdb	HMDB01204;	;pmid	25373622	7902257	23936477;	;formula	C16H20N2O8;	;reaxys	21859433
chebi:105141				3-(3,5-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione		COC1=CC(=CC(=C1)C2=NNC(=S)N2CC=C)OC	GQNBPSAIMKYLNC-UHFFFAOYSA-N	C13H15N3O2S	InChI=1S/C13H15N3O2S/c1-4-5-16-12(14-15-13(16)19)9-6-10(17-2)8-11(7-9)18-3/h4,6-8H,1,5H2,2-3H3,(H,15,19)	277.344				lincs	LSM-16504;	;formula	C13H15N3O2S
chebi:80712				Rugulosin		Cc1cc(O)c2C(=O)C3=C(O)C4C(O)C5C6C(O)C(C(O)=C7C(=O)c8c(O)cc(C)cc8C(=O)C467)C35C(=O)c2c1	542.48970	InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-32,35-38H,1-2H3	C30H22O10	OYNIPTDPTUSUAY-UHFFFAOYSA-N		chebi:3992		cas	23537-16-8;	;kegg	C16764;	;knapsack	C00018763;	;formula	C30H22O10
chebi:32844		chebi:21496	chebi:7106		N-acetyl-4-O-acetylneuraminic acid		4-O-acetyl-N-acetylneuraminic acid	LVBIMVQYUKOENY-XAGGSGLKSA-N	[H][C@]1(O[C@@](O)(C[C@H](OC(C)=O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO	5-acetamido-4-O-acetyl-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid	351.30658	C13H21NO10	InChI=1S/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8+,9-,10-,11-,13+/m1/s1		chebi:21569		cas	16655-75-7;	;beilstein	5630815;	;kegg	C04015;	;formula	C13H21NO10
chebi:39137				(+)-cis-(R)-allethrin		CC(C)=C[C@H]1[C@@H](C(=O)O[C@@H]2CC(=O)C(CC=C)=C2C)C1(C)C	(1R)-3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	(1R)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	ZCVAOQKBXKSDMS-UAGQMJEPSA-N	InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17-/m0/s1	C19H26O3	302.40794		chebi:39135		beilstein	3214669;	;formula	C19H26O3
chebi:125842				N-[[(3S,9S,10R)-16-benzamido-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26+,32-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	C35H44N4O6	LFSFSXVVLAKPPY-XDMKPEOCSA-N	616.748		chebi:24995		lincs	LSM-37409;	;formula	C35H44N4O6
chebi:83781				(R)-tebuconazole		CC(C)(C)[C@](O)(CCc1ccc(Cl)cc1)Cn1cncn1	307.81800	C16H22ClN3O	PXMNMQRDXWABCY-INIZCTEOSA-N	InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/t16-/m0/s1	(3R)-1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol		chebi:83779		reaxys	5749275;	;formula	C16H22ClN3O
chebi:110134				4-[[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C29H38N2O6S/c1-20(2)7-6-8-23-11-14-28-26(15-23)37-27(21(3)16-31(22(4)19-32)38(28,35)36)18-30(5)17-24-9-12-25(13-10-24)29(33)34/h9-15,20-22,27,32H,7,16-19H2,1-5H3,(H,33,34)/t21-,22+,27+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@@H](C)CO	RBCXQKUITVRWCX-VHSZZVNMSA-N	542.689	C29H38N2O6S		chebi:22723		lincs	LSM-21561;	;formula	C29H38N2O6S
chebi:126349				[(1S,2aR,8bR)-1-(hydroxymethyl)-4-(3-methylphenyl)sulfonyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopropylmethanone		InChI=1S/C22H24N2O4S/c1-14-5-4-6-16(11-14)29(27,28)23-12-19-21(17-7-2-3-8-18(17)23)20(13-25)24(19)22(26)15-9-10-15/h2-8,11,15,19-21,25H,9-10,12-13H2,1H3/t19-,20+,21+/m0/s1	CC1=CC(=CC=C1)S(=O)(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C4CC4)CO)C5=CC=CC=C52	412.504	MLZRXUBZBZJSSG-PWRODBHTSA-N	C22H24N2O4S				lincs	LSM-37915;	;formula	C22H24N2O4S
chebi:102198				N-[(2S,4aS,12aR)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide		RQAOUBOGQGVTCU-CUWPLCDZSA-N	C24H25F2N3O5	CNC(=O)C[C@@H]1CC[C@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=CC(=CC(=C4)F)F)C(=O)N2C	InChI=1S/C24H25F2N3O5/c1-27-22(30)11-17-4-5-19-21(34-17)12-33-20-6-3-16(10-18(20)24(32)29(19)2)28-23(31)13-7-14(25)9-15(26)8-13/h3,6-10,17,19,21H,4-5,11-12H2,1-2H3,(H,27,30)(H,28,31)/t17-,19-,21-/m0/s1	473.470				lincs	LSM-13556;	;formula	C24H25F2N3O5
chebi:126467				(6S,7S,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		MYPHLQNYTHZFLP-LMMKCTJWSA-N	C19H24N2O2	InChI=1S/C19H24N2O2/c22-12-17-19(16-10-20-11-18(23)21(16)17)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h4,6-9,16-17,19-20,22H,1-3,5,10-12H2/t16-,17-,19+/m1/s1	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CNCC(=O)N4[C@@H]3CO	312.407				lincs	LSM-38031;	;formula	C19H24N2O2
chebi:35458				cerium trichloride		246.47410	VYLVYHXQOHJDJL-UHFFFAOYSA-K	cerium(III) chloride	trichloridocerium	cerous chloride	InChI=1S/Ce.3ClH/h;3*1H/q+3;;;/p-3	cerous(III) chloride	cerium chloride	cerium(3+) chloride	Cl[Ce](Cl)Cl	[CeCl3]	cerium trichloride	CeCl3				cas	7790-86-5	11098-86-5;	;gmelin	1828;	;formula	CeCl3
chebi:82233				Noruron		222.32660	CN(C)C(=O)NC1CC2CC1C1CCCC21	C13H22N2O	YGLMVCVJLXREAK-UHFFFAOYSA-N	InChI=1S/C13H22N2O/c1-15(2)13(16)14-12-7-8-6-11(12)10-5-3-4-9(8)10/h8-12H,3-7H2,1-2H3,(H,14,16)		chebi:17062		cas	18530-56-8;	;kegg	C19111;	;formula	C13H22N2O
chebi:107731				LSM-19109		C1CCN(CC1)C2=CC=C(O2)C=NN3C(=O)C4C5C=CC(C4C3=O)C56CC6	InChI=1S/C21H23N3O3/c25-19-17-14-5-6-15(21(14)8-9-21)18(17)20(26)24(19)22-12-13-4-7-16(27-13)23-10-2-1-3-11-23/h4-7,12,14-15,17-18H,1-3,8-11H2	365.426	C21H23N3O3	WIMVPYBEPMZMEC-UHFFFAOYSA-N				lincs	LSM-19109;	;formula	C21H23N3O3
chebi:112704				N-[5-[[2-(2,3-dimethylanilino)-2-oxoethyl]thio]-1,3,4-thiadiazol-2-yl]-4-(4-morpholinylsulfonyl)benzamide		InChI=1S/C23H25N5O5S3/c1-15-4-3-5-19(16(15)2)24-20(29)14-34-23-27-26-22(35-23)25-21(30)17-6-8-18(9-7-17)36(31,32)28-10-12-33-13-11-28/h3-9H,10-14H2,1-2H3,(H,24,29)(H,25,26,30)	CC1=C(C(=CC=C1)NC(=O)CSC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4)C	RCNCYXSNBIHEOC-UHFFFAOYSA-N	C23H25N5O5S3	547.674		chebi:35358		lincs	LSM-24114;	;formula	C23H25N5O5S3
chebi:113398				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (phenylmethyl) ester		473.566	C24H35N5O5	DLYGSNKXPRYVCA-WOIUINJBSA-N	InChI=1S/C24H35N5O5/c1-18-13-28(19(2)15-30)23(31)10-7-11-29-21(12-25-26-29)17-33-22(18)14-27(3)24(32)34-16-20-8-5-4-6-9-20/h4-6,8-9,12,18-19,22,30H,7,10-11,13-17H2,1-3H3/t18-,19-,22-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OCC3=CC=CC=C3)[C@H](C)CO		chebi:24995		lincs	LSM-24808;	;formula	C24H35N5O5
chebi:57287				coenzyme A(4-)		C21H32N7O16P3S	763.50200	RGJOEKWQDUBAIZ-IBOSZNHHSA-J	InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/p-4/t11-,14-,15-,16+,20-/m1/s1	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS	CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] diphosphate}				beilstein	11604429;	;formula	C21H32N7O16P3S
chebi:90839				3-O-(N-acetyl-beta-D-glucosaminyl)-L-threonine		O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@@H]([C@H](N)C(O)=O)C)NC(C)=O)O)O)CO	KUIFHYPNNRVEKZ-BIORGJIFSA-N	O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-L-threonine	322.312	C12H22N2O8	InChI=1S/C12H22N2O8/c1-4(7(13)11(19)20)21-12-8(14-5(2)16)10(18)9(17)6(3-15)22-12/h4,6-10,12,15,17-18H,3,13H2,1-2H3,(H,14,16)(H,19,20)/t4-,6-,7+,8-,9-,10-,12-/m1/s1		chebi:21958	chebi:83822		reaxys	11223411;	;formula	C12H22N2O8
chebi:77375				(15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid		all-cis-triaconta-15,18,21,24,27-pentaenoic acid	15Z,18Z,21Z,24Z,27Z-triacontapentaenoic acid	30:5n3	C30H50O2	30:5(omega3)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCC(O)=O	InChI=1S/C30H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-29H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-	30:5(15Z,18Z,21Z,24Z,27Z)	442.71680	WGXVWUXXHNEMLO-JLNKQSITSA-N	(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoic acid		chebi:78912	chebi:25681		formula	C30H50O2;	;lipid_maps_instance	LMFA01030833
chebi:4364				Dehydrofalcarinone		C=CCCCCC\\C=C/CC#CC#CC(=O)C=C	C17H20O	InChI=1S/C17H20O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11H,1-2,5-9,12H2/b11-10-	240.341	Dehydrofalcarinone	HLHBDMWPPKHNDQ-KHPPLWFESA-N		chebi:51723		cas	4117-05-9;	;kegg	C08445;	;knapsack	C00001279;	;formula	C17H20O
chebi:6618				MET-enkephalin		573.663	MET-enkephalin	YFGBQHOOROIVKG-FKBYEOEOSA-N	CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O	InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1	Methionine enkephalin	C27H35N5O7S		chebi:16670		cas	58569-55-4;	;kegg	C11684;	;formula	C27H35N5O7S
chebi:69744		chebi:6571		lupeol acetate		C32H52O2	Lupeol acetate	(3beta)-Lup-20(29)-en-3-yl acetate	468.75410	3-Acetyllupeol	[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H]	ODSSDTBFHAYYMD-YOJQYFTNSA-N	InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,29+,30-,31+,32+/m0/s1				kegg	C08630;	;knapsack	C00003750;	;formula	C32H52O2;	;cas	1617-68-1;	;pmid	21619045;	;chemidplus	0001617681
chebi:37834				(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraene		C20H34	(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraene	InChI=1S/C20H34/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h9,11-12,14-15,17-18,20H,3-8,10,13,16,19H2,1-2H3/b11-9-,14-12-,17-15-,20-18-	274.48396	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC	GATCEMOYCMSXRC-BSEOOTKBSA-N				beilstein	9499933;	;formula	C20H34
chebi:117176				5-bromo-N-[(2-carbamoylanilino)-sulfanylidenemethyl]-2-furancarboxamide		TUPOAJAVVZVLFC-UHFFFAOYSA-N	C1=CC=C(C(=C1)C(=O)N)NC(=S)NC(=O)C2=CC=C(O2)Br	368.207	C13H10BrN3O3S	InChI=1S/C13H10BrN3O3S/c14-10-6-5-9(20-10)12(19)17-13(21)16-8-4-2-1-3-7(8)11(15)18/h1-6H,(H2,15,18)(H2,16,17,19,21)				lincs	LSM-28625;	;formula	C13H10BrN3O3S
chebi:101099				(3S,6aS,8R,10aS)-3-hydroxy-8-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		InChI=1S/C26H40N4O5/c1-2-11-27-26(33)30-16-21(31)17-34-18-24-23(30)9-8-22(35-24)13-25(32)28-20-10-12-29(15-20)14-19-6-4-3-5-7-19/h3-7,20-24,31H,2,8-18H2,1H3,(H,27,33)(H,28,32)/t20-,21-,22+,23-,24+/m0/s1	C26H40N4O5	WWAGOAOIMIOBRQ-OSFFKXSWSA-N	CCCNC(=O)N1C[C@@H](COC[C@@H]2[C@@H]1CC[C@@H](O2)CC(=O)N[C@H]3CCN(C3)CC4=CC=CC=C4)O	488.621				lincs	LSM-12468;	;formula	C26H40N4O5
chebi:91576				3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]-9-purinyl]-N-methyl-2-oxolanecarboxamide		HUJXGQILHAUCCV-UHFFFAOYSA-N	CNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NCC4=CC(=CC=C4)I)O)O	C18H19IN6O4	InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)	510.286		chebi:26394		lincs	LSM-1380;	;formula	C18H19IN6O4
chebi:53437				nickel sulfate hexahydrate		Nickel(II) sulfate hexahydrate	Nickel monosulfate hexahydrate	Nickelous sulfate hexahydrate	nickel(II) sulphate hexahydrate	nickelous sulfate hexahydrate	H12NiO10S	nickelous sulphate hexahydrate	InChI=1S/Ni.H2O4S.6H2O/c;1-5(2,3)4;;;;;;/h;(H2,1,2,3,4);6*1H2/q+2;;;;;;;/p-2	nickel(2+) sulfate--water (1/6)	NiO4S.6H2O	262.84800	Nickel sulphate hexahydrate	Nickel sulfate hexahydrate	Nickel(2+) sulfate hexahydrate	[Ni++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O	RRIWRJBSCGCBID-UHFFFAOYSA-L				wikipedia	Nickel_sulfate;	;formula	H12NiO10S	NiO4S.6H2O;	;gmelin	22317;	;cas	10101-97-0;	;pmid	7615984	14734778	8991630	12756270;	;reaxys	13250303
chebi:81527				beta-Funaltrexamine		COC(=O)\\C=C\\C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45	InChI=1S/C25H30N2O6/c1-32-20(30)7-6-19(29)26-16-8-9-25(31)18-12-15-4-5-17(28)22-21(15)24(25,23(16)33-22)10-11-27(18)13-14-2-3-14/h4-7,14,16,18,23,28,31H,2-3,8-13H2,1H3,(H,26,29)/b7-6+/t16-,18-,23+,24+,25-/m1/s1	beta-FNA	C25H30N2O6	454.51550	PQKHESYTSKMWFP-WZJCLRDWSA-N				cas	72782-05-9;	;kegg	C18127;	;formula	C25H30N2O6
chebi:120188				4-chloro-N-[(2R,3R,6S)-6-[2-[4-(3-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		494.969	InChI=1S/C22H24ClFN4O4S/c23-16-4-7-19(8-5-16)33(30,31)26-20-9-6-18(32-22(20)14-29)10-11-28-13-21(25-27-28)15-2-1-3-17(24)12-15/h1-5,7-8,12-13,18,20,22,26,29H,6,9-11,14H2/t18-,20+,22-/m0/s1	CDLJASURWSOPPJ-DWLFOUALSA-N	C1C[C@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3=CC(=CC=C3)F)CO)NS(=O)(=O)C4=CC=C(C=C4)Cl	C22H24ClFN4O4S				lincs	LSM-31631;	;formula	C22H24ClFN4O4S
chebi:119910				N-(3,4-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)thio]acetamide		CC1=C(C=C(C=C1)NC(=O)CSC2=NN(C=N2)C3=CC=CC=C3)C	C18H18N4OS	InChI=1S/C18H18N4OS/c1-13-8-9-15(10-14(13)2)20-17(23)11-24-18-19-12-22(21-18)16-6-4-3-5-7-16/h3-10,12H,11H2,1-2H3,(H,20,23)	CWBPXDVAGWTBGR-UHFFFAOYSA-N	338.428				lincs	LSM-31354;	;formula	C18H18N4OS
chebi:79245				(3R,13R)-3,13-dihydroxymyristic acid		C[C@@H](O)CCCCCCCCC[C@@H](O)CC(O)=O	260.36970	C14H28O4	InChI=1S/C14H28O4/c1-12(15)9-7-5-3-2-4-6-8-10-13(16)11-14(17)18/h12-13,15-16H,2-11H2,1H3,(H,17,18)/t12-,13-/m1/s1	BJMIBVYSUYJSQP-CHWSQXEVSA-N	(R,R)-3,13-dihydroxymyristic acid	(3R,13R)-3,13-dihydroxytetradecanoic acid	(R,R)-3,13-dihydroxytetradecanoic acid		chebi:15904	chebi:61355	chebi:78954	chebi:35972		formula	C14H28O4
chebi:91185				ZM 323881		InChI=1S/C22H18FN3O2/c1-14-9-18(23)20(11-21(14)27)26-22-17-8-7-16(10-19(17)24-13-25-22)28-12-15-5-3-2-4-6-15/h2-11,13,27H,12H2,1H3,(H,24,25,26)	ZM323881	5-{[7-(benzyloxy)quinazolin-4-yl]amino}-4-fluoro-2-methylphenol	C1(O)=C(C=C(C(=C1)NC=2N=CN=C3C2C=CC(=C3)OCC4=CC=CC=C4)F)C	C22H18FN3O2	375.396	ZM-323881	NVBNDZZLJRYRPD-UHFFFAOYSA-N		chebi:35618	chebi:59859		lincs	LSM-3513;	;reaxys	13137893;	;formula	C22H18FN3O2
chebi:50036				(6aS,11aS)-4-dimethylallyl-3,6a,9-trihydroxypterocarpan		NLHMQOCIFRDSNU-VQTJNVASSA-N	4-Dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpan	C20H20O5	InChI=1S/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3/t19-,20+/m0/s1	[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1c(CC=C(C)C)c(O)ccc21	(6aS,11aS)-4-dimethylallyl-3,6a,9-trihydroxypterocarpan	340.36980	(6aS,11aS)-4-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c]chromene-3,6a,9(11aH)-triol	4-Dimethylallylglycinol		chebi:26377	chebi:26878		kegg	C15510;	;formula	C20H20O5
chebi:87162				isopentenyldehydrorhodopin		C45H62O	618.97320	isopentenyldehydrorhodopin	InChI=1S/C45H62O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-33,35,44,46H,34H2,1-12H3/b14-13+,23-15+,24-16+,25-17+,29-18+,30-19+,35-33+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+/t44-/m0/s1	(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-en-1-yl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecaen-2-ol	SIIXXJKJAAFPDO-LSKKCUFJSA-N	CC(C)=CC[C@@H](\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(C)C)C(C)(C)O		chebi:26878		pmid	25712483	24672517;	;formula	C45H62O;	;metacyc	CPD-18006
chebi:40422				N-[(1S)-1-\{[(1S)-4-[(diaminomethyl)amino]-1-(1,3-thiazol-2-ylcarbonyl)butyl]carbamoyl\}-2-methylpropyl]-4-methylpentanamide		N-[(1S)-1-{[(1S)-4-[(diaminomethyl)amino]-1-(1,3-thiazol-2-ylcarbonyl)butyl]carbamoyl}-2-methylpropyl]-4-methylpentanamide	ZXELQWLUDMEUHS-HOCLYGCPSA-N	[H]N([H])C([H])(N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)c1nc([H])c([H])s1	4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE	C20H36N6O3S	InChI=1S/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)/t14-,16-/m0/s1	440.60448				pdbechem	995;	;formula	C20H36N6O3S
chebi:132305				[6)-[beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->]n		(C34H56N2O25)n.H2O	[6)-[beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->3)]-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->]n	[6)-[N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->]n	[6)-[beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->]n	[6)[GalNAc(beta1-4)GlcNAc(beta1-3)]Gal(beta1-3)Gal(beta1-4)Glc(beta1-]n	desialylated Streptococcus suis serotype 1 capsular polysaccharide	0.0	desialylated S. suis serotype 1 capsular polysaccharide				pmid	26912653;	;formula	(C34H56N2O25)n.H2O
chebi:95054				[4-amino-2-[2-methoxy-4-(4-methyl-1-piperazinyl)anilino]-5-thiazolyl]-(2,6-dichlorophenyl)methanone		C22H23Cl2N5O2S	InChI=1S/C22H23Cl2N5O2S/c1-28-8-10-29(11-9-28)13-6-7-16(17(12-13)31-2)26-22-27-21(25)20(32-22)19(30)18-14(23)4-3-5-15(18)24/h3-7,12H,8-11,25H2,1-2H3,(H,26,27)	UISRWLSAXIOCND-UHFFFAOYSA-N	492.423	CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC(=C(S3)C(=O)C4=C(C=CC=C4Cl)Cl)N)OC		chebi:76224		lincs	LSM-6297;	;formula	C22H23Cl2N5O2S
chebi:18531				(24R)-11alpha,20,24-trihydroxyecdysone		512.63286	C27H44O9	InChI=1S/C27H44O9/c1-23(2,34)20(32)10-21(33)26(5,35)19-6-7-27(36)14-9-15(28)13-8-16(29)17(30)11-24(13,3)22(14)18(31)12-25(19,27)4/h9,13,16-22,29-36H,6-8,10-12H2,1-5H3/t13-,16+,17-,18+,19-,20+,21+,22+,24-,25+,26+,27+/m0/s1	(22R,24R)-2beta,3beta,11alpha,14,20,22,24,25-octahydroxy-5beta-cholest-7-en-6-one	JZLJYAKQIWKLJN-GZOLVMJQSA-N	[H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]1([H])[C@H](O)C[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC2=O)[C@@](C)(O)[C@H](O)C[C@@H](O)C(C)(C)O				beilstein	8602077;	;formula	C27H44O9
chebi:126940				[(2S,3S)-1-[(4-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-cyclopropylmethanone		C1CC1C(=O)N2CC3(C2)[C@H]([C@H](N3CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C5	C23H25ClN2O2	InChI=1S/C23H25ClN2O2/c24-19-10-6-16(7-11-19)12-26-20(13-27)21(17-4-2-1-3-5-17)23(26)14-25(15-23)22(28)18-8-9-18/h1-7,10-11,18,20-21,27H,8-9,12-15H2/t20-,21+/m1/s1	RNBNWYSLOVODRS-RTWAWAEBSA-N	396.911				lincs	LSM-38503;	;formula	C23H25ClN2O2
chebi:94126				3-[2-(tert-butylamino)-2-oxoethoxy]-N-(4-chloro-2,5-dimethoxyphenyl)-2-naphthalenecarboxamide		470.946	LMACUXBVERHZIR-UHFFFAOYSA-N	InChI=1S/C25H27ClN2O5/c1-25(2,3)28-23(29)14-33-20-11-16-9-7-6-8-15(16)10-17(20)24(30)27-19-13-21(31-4)18(26)12-22(19)32-5/h6-13H,14H2,1-5H3,(H,27,30)(H,28,29)	C25H27ClN2O5	CC(C)(C)NC(=O)COC1=CC2=CC=CC=C2C=C1C(=O)NC3=CC(=C(C=C3OC)Cl)OC		chebi:48739		lincs	LSM-4736;	;formula	C25H27ClN2O5
chebi:7603				Nobilin		InChI=1S/C20H26O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,15-18,21H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10-/t15-,16-,17+,18+/m0/s1	QFINJHBXXJQKPB-YVRWQVCISA-N	C\\C=C(\\C)C(=O)O[C@H]1C\\C(C)=C\\C[C@H](O)\\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12	Nobilin	C20H26O5	346.418		chebi:73011		cas	31824-11-0;	;kegg	C09518;	;knapsack	C00003339;	;formula	C20H26O5
chebi:94836				1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)-2-propanol		CC(C)NCC(COC1=CC=C(C=C1)CCOC)O.CC(C)NCC(COC1=CC=C(C=C1)CCOC)O	534.729	C30H50N2O6	InChI=1S/2C15H25NO3/c2*1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h2*4-7,12,14,16-17H,8-11H2,1-3H3	RAYDUSPLSJVROR-UHFFFAOYSA-N		chebi:30879		lincs	LSM-6049;	;formula	C30H50N2O6
chebi:31829				Methixene hydrochloride monohydrate		Methixene hydrochloride	C20H23NS.HCl.H2O	Methixene hydrochloride monohydrate				cas	7081-40-5;	;kegg	D01871;	;formula	C20H23NS.HCl.H2O
chebi:53046				heptaprenyl diphosphate		InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)	C35H60O7P2	[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C	3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl trihydrogen diphosphate	654.79420	LSJLEXWXRKTZAJ-UHFFFAOYSA-N		chebi:37531		formula	C35H60O7P2
chebi:77544				(10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA		C49H80N7O17P3S	InChI=1S/C49H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h8-9,11-12,14-15,17-18,20-21,36-38,42-44,48,59-60H,4-7,10,13,16,19,22-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/b9-8-,12-11-,15-14-,18-17-,21-20-/t38-,42-,43-,44+,48-/m1/s1	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	WUPINJJPVXNFQE-FAQSSOEWSA-N	(10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-coenzyme A	1164.18200		chebi:61910	chebi:51006		formula	C49H80N7O17P3S
chebi:107794				N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide		481.590	C24H23N3O4S2	CC1=CC(=C(C=C1)NS(=O)(=O)C2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)SCC(=O)N4)C)C	DZYNUOWTXHENGY-UHFFFAOYSA-N	InChI=1S/C24H23N3O4S2/c1-14-4-8-19(16(3)10-14)27-33(30,31)22-12-18(7-5-15(22)2)25-24(29)17-6-9-21-20(11-17)26-23(28)13-32-21/h4-12,27H,13H2,1-3H3,(H,25,29)(H,26,28)				lincs	LSM-19171;	;formula	C24H23N3O4S2
chebi:63107				arformoterol(1+)		[H]C(=O)Nc1cc(ccc1O)[C@@H](O)C[NH2+][C@H](C)Cc1ccc(OC)cc1	(2R)-N-{(2R)-2-[3-(formylamino)-4-hydroxyphenyl]-2-hydroxyethyl}-1-(4-methoxyphenyl)propan-2-aminium	(-)-formoterol(1+)	InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/p+1/t13-,19+/m1/s1	(R,R)-formoterol(1+)	C19H25N2O4	345.41280	BPZSYCZIITTYBL-YJYMSZOUSA-O				formula	C19H25N2O4
chebi:9539				Thiarubrine B		InChI=1S/C13H8S2/c1-3-5-7-9-13-11-10-12(14-15-13)8-6-4-2/h4,10-11H,2H2,1H3	228.335	C13H8S2	Thiarubrine B	CC#CC#CC1=CC=C(SS1)C#CC=C	BXWWIWROJFOGMW-UHFFFAOYSA-N				cas	71539-72-5;	;kegg	C08462;	;knapsack	C00001296;	;formula	C13H8S2
chebi:66869				tris acetate		181.18700	PIEPQKCYPFFYMG-UHFFFAOYSA-N	2-amino-2-(hydroxymethyl)propane-1,3-diol acetate	TRIS acetate salt	1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium acetate	CC(O)=O.NC(CO)(CO)CO	tris(hydroxymethyl)aminomethane acetate	InChI=1S/C4H11NO3.C2H4O2/c5-4(1-6,2-7)3-8;1-2(3)4/h6-8H,1-3,5H2;1H3,(H,3,4)	tris(hydroxymethyl)aminomethane acetate salt	trizma acetate	C6H15NO5	[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonium acetate				cas	6850-28-8;	;reaxys	3702918;	;formula	C6H15NO5
chebi:9492				Tetrahydrozoline hydrochloride		Tetrahydrozoline hydrochloride	Tetryzoline hydrochloride	C13H16N2.HCl	Tyzine (TN)				cas	522-48-5;	;kegg	D00756;	;formula	C13H16N2.HCl
chebi:28119		chebi:869	chebi:19302		2,3,7,8-tetrachlorodibenzodioxine		PCDD 48	tetradioxin	InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H	HGUFODBRKLSHSI-UHFFFAOYSA-N	2,3,7,8-tetrachlorooxanthrene	C12H4Cl4O2	2,3,7,8-Tetrachlorodibenzo-p-dioxin	Tetrachlorodibenzodioxin	Dioxin	321.96976	TCDD	2,3,7,8-Tetrachlorodibenzodioxin	dioxine	Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl				wikipedia	2\,3\,7\,8-Tetrachlorodibenzo-P-Dioxin;	;cas	1746-01-6;	;lincs	LSM-37232;	;kegg	C07557;	;formula	C12H4Cl4O2;	;gmelin	366537;	;beilstein	271116
chebi:85472				O-hydroxybutyryl-L-carnitine		O-hydroxybutyryl-(R)-carnitine	C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O	O-hydroxybutyryl-L-carnitines	247.28810	C11H21NO5	O-hydroxybutyryl-(R)-carnitines		chebi:75659		formula	C11H21NO5
chebi:31958				pancracine		pancracine	Pancracine	[H][C@]12C[C@H](O)[C@@H](O)C=C1[C@H]1C[N@@]2Cc2cc3OCOc3cc12	JKZMYBLUKAMPKM-XUXIUFHCSA-N	287.31052	C16H17NO4	InChI=1S/C16H17NO4/c18-13-2-10-11-6-17(12(10)4-14(13)19)5-8-1-15-16(3-9(8)11)21-7-20-15/h1-3,11-14,18-19H,4-7H2/t11-,12-,13-,14-/m0/s1				beilstein	1086590;	;kegg	C12186;	;knapsack	C00028793;	;formula	C16H17NO4
chebi:119857				4-morpholinecarbodithioic acid [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl ester		C16H20N6OS2	376.502	CC1=CC=C(C=C1)NC2=NC(=NC(=N2)N)CSC(=S)N3CCOCC3	InChI=1S/C16H20N6OS2/c1-11-2-4-12(5-3-11)18-15-20-13(19-14(17)21-15)10-25-16(24)22-6-8-23-9-7-22/h2-5H,6-10H2,1H3,(H3,17,18,19,20,21)	RAQZMPPWMZKMIJ-UHFFFAOYSA-N				lincs	LSM-31301;	;formula	C16H20N6OS2
chebi:95437				(2R,3R,4R)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide		C21H22FN3O2	CCCNC(=O)N1[C@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CC=CC=C3F)CO	InChI=1S/C21H22FN3O2/c1-2-11-24-21(27)25-18(12-23)20(19(25)13-26)15-9-7-14(8-10-15)16-5-3-4-6-17(16)22/h3-10,18-20,26H,2,11,13H2,1H3,(H,24,27)/t18-,19-,20+/m0/s1	367.417	NYKFFZXKZNVNOG-SLFFLAALSA-N				lincs	LSM-6816;	;formula	C21H22FN3O2
chebi:41607				crotonaldehyde		beta-methylacrolein	InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+	methylpropenal	(E)-crotonaldehyde	2-Butenal	crotonic aldehyde	(2E)-BUT-2-ENAL	70.08980	[H]C(=O)\\C=C\\C	C4H6O	1-formylpropene	(2E)-but-2-enal	crotylaldehyde	crotonal	aldehyde crotonique	MLUCVPSAIODCQM-NSCUHMNNSA-N	trans-crotonaldehyde	propylene aldehyde	trans-2-butenaldehyde	trans-2-butenal	trans-but-2-enal		chebi:51688		pdbechem	CRD;	;kegg	C19377;	;formula	C4H6O;	;cas	4170-30-3	123-73-9;	;pmid	20153411	21238556	21306579	20672270	20736172;	;reaxys	1209254
chebi:59146				3-tosyloxymethyl-5,5-dimethylbutyrolactone		(5,5-dimethyl-2-oxotetrahydro-3-furanyl)methyl 4-methylbenzenesulfonate	5,5-dimethyl-3-[(tosyloxy)methyl]dihydro-2(3H)-furanone	C14H18O5S	KPFZKOVGENAVRB-UHFFFAOYSA-N	InChI=1S/C14H18O5S/c1-10-4-6-12(7-5-10)20(16,17)18-9-11-8-14(2,3)19-13(11)15/h4-7,11H,8-9H2,1-3H3	Cc1ccc(cc1)S(=O)(=O)OCC1CC(C)(C)OC1=O	(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-methylbenzene-1-sulfonate	(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-methylbenzenesulfonate	dihydro-5,5-dimethyl-3-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-2(3H)-furanone	298.35500		chebi:83351	chebi:22950		pmid	8075361	8075360;	;formula	C14H18O5S
chebi:95650				LSM-7029		555.731	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	DIBJIDYNEHVBAV-JWZKTCGFSA-N	C30H41N3O5S	InChI=1S/C30H41N3O5S/c1-22-19-33(23(2)21-34)39(36,37)29-17-16-25(15-14-24-10-6-4-7-11-24)18-27(29)38-28(22)20-32(3)30(35)31-26-12-8-5-9-13-26/h4,6-7,10-11,14-18,22-23,26,28,34H,5,8-9,12-13,19-21H2,1-3H3,(H,31,35)/t22-,23+,28-/m0/s1				lincs	LSM-7029;	;formula	C30H41N3O5S
chebi:115758				1-[(5S,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		C22H36N4O4	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C)C)OC)C	KXQBGTLFJGTYSJ-JXXFODFXSA-N	420.546	InChI=1S/C22H36N4O4/c1-7-10-23-22(28)24-17-8-9-18-19(11-17)30-14-16(3)25(4)12-15(2)20(29-6)13-26(5)21(18)27/h8-9,11,15-16,20H,7,10,12-14H2,1-6H3,(H2,23,24,28)/t15-,16-,20-/m1/s1		chebi:24995		lincs	LSM-27215;	;formula	C22H36N4O4
chebi:30061				sodium hexacyanoferrate(4-)		C6FeN6Na4	InChI=1S/6CN.Fe.4Na/c6*1-2;;;;;/q;;;;;;-4;4*+1	tetrasodium hexacyanoferrate	[Na+].[Na+].[Na+].[Na+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N	sodium hexacyanidoferrate(4-)	Na4[Fe(CN)6]	Natriumhexazyanoferrat(II)	tetrasodium hexacyanidoferrate	OBOWFEZVRNRJBU-UHFFFAOYSA-N	sodium hexacyanoferrate(II)	303.90872	sodium ferrocyanide	sodium hexacyanoferrate(4-)	sodium hexacyanidoferrate(II)				cas	13601-19-9;	;formula	C6FeN6Na4
chebi:12257		chebi:668067		7-methoxyisoflavone		COc1ccc2c(c1)occ(-c1ccccc1)c2=O	7-methoxy-3-phenyl-4H-chromen-4-one	252.26470	IECSQLKWZBEUGA-UHFFFAOYSA-N	InChI=1S/C16H12O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-10H,1H3	7-methoxyisoflavone	C16H12O3	7-methoxy-3-phenyl-4H-1-benzopyran-4-one		chebi:38756		beilstein	220440;	;kegg	C15616;	;reaxys	220440;	;formula	C16H12O3	252.26470;	;pmid	4707594
chebi:82908				N-acylicosasphinganine-1-phosphoethanolamine zwitterion		C23H48N2O6PR	N-acylicosadihydrosphingosine-1-phosphoethanolamine zwitterion	N-acyleicosasphinganine-1-phosphoethanolamine zwitterion	CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC([*])=O	479.61080	N-acyleicosasphinganine-1-phosphoethanolamine	eicosadihydroceramide-1-phosphoethanolamine zwitterion	N-acyleicosadihydrosphingosine-1-phosphoethanolamine zwitterion	icosadihydroceramide-1-phosphoethanolamine zwitterion		chebi:73202		formula	C23H48N2O6PR
chebi:105999				N-(4-methoxyphenyl)-2-(3-nitrophenyl)-4-quinazolinamine		372.378	COC1=CC=C(C=C1)NC2=NC(=NC3=CC=CC=C32)C4=CC(=CC=C4)[N+](=O)[O-]	InChI=1S/C21H16N4O3/c1-28-17-11-9-15(10-12-17)22-21-18-7-2-3-8-19(18)23-20(24-21)14-5-4-6-16(13-14)25(26)27/h2-13H,1H3,(H,22,23,24)	C21H16N4O3	XWHWBTQJSCDVMA-UHFFFAOYSA-N				lincs	LSM-17360;	;formula	C21H16N4O3
chebi:9031				Sarisan		C11H12O3	Sarisan	COc1cc2OCOc2cc1CC=C	192.212	InChI=1S/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3,5-6H,1,4,7H2,2H3	FYRHTIWFKXZWAD-UHFFFAOYSA-N				cas	18607-93-7;	;kegg	C10493;	;knapsack	C00002773;	;formula	C11H12O3
chebi:34573				Bis(2-chloroethyl)ether		2,2'-Dichlorethyl ether	ZNSMNVMLTJELDZ-UHFFFAOYSA-N	C4H8Cl2O	InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2	1,5-Dichloro-3-oxapentane	Bis(2-chloroethyl)ether	ClCCOCCCl	143.012		chebi:25698		cas	111-44-4;	;kegg	C14688;	;formula	C4H8Cl2O
chebi:81167				Aplotaxene		C17H28	CC\\C=C/C\\C=C/C\\C=C/CCCCCC=C	InChI=1S/C17H28/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,6,8,12,14-15,17H,1,4-5,7,9-11,13,16H2,2H3/b8-6-,14-12-,17-15-	JXRNMQDTJAQLAQ-UTZXOHNXSA-N	232.40420				cas	10482-53-8;	;kegg	C17535;	;formula	C17H28
chebi:105414				N2-(3-chloro-4-methylphenyl)-N1-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide		C20H22ClN3O3	CC1=C(C=C(C=C1)NC(=O)C2CCCN2C(=O)NC3=CC=C(C=C3)OC)Cl	InChI=1S/C20H22ClN3O3/c1-13-5-6-15(12-17(13)21)22-19(25)18-4-3-11-24(18)20(26)23-14-7-9-16(27-2)10-8-14/h5-10,12,18H,3-4,11H2,1-2H3,(H,22,25)(H,23,26)	387.861	JQBFXJYOXMQKOB-UHFFFAOYSA-N				lincs	LSM-16777;	;formula	C20H22ClN3O3
chebi:91055				phosphatidylethanolamine 40:8 zwitterion		PE 40:8 zwitterion	C45H74NO8P	PE(40:8) zwitterion	787.5152	phosphatidylethanolamine(40:8) zwitterion	[C@@H](COC(=O)*)(COP(OCC[NH3+])(=O)[O-])OC(=O)*		chebi:64612		formula	C45H74NO8P
chebi:128924				1-[(2R,3R)-1-(cyclopropylmethyl)-3-[4-(4-fluorophenyl)phenyl]-2-(hydroxymethyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		394.483	C24H27FN2O2	InChI=1S/C24H27FN2O2/c1-16(29)26-14-24(15-26)23(22(13-28)27(24)12-17-2-3-17)20-6-4-18(5-7-20)19-8-10-21(25)11-9-19/h4-11,17,22-23,28H,2-3,12-15H2,1H3/t22-,23+/m0/s1	MTVJASOJIYMHQI-XZOQPEGZSA-N	CC(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3CC3)CO)C4=CC=C(C=C4)C5=CC=C(C=C5)F				lincs	LSM-40476;	;formula	C24H27FN2O2
chebi:47732				5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PROPYL)-3-METHYL ISOXAZOLE		5-(3-(2,6-Dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)propyl)-3-methylisoxazole	5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PROPYL)-3-METHYL ISOXAZOLE	[H]c1c(Cl)c(OC([H])([H])C([H])([H])C([H])([H])c2onc(c2[H])C([H])([H])[H])c(Cl)c([H])c1C1=NC([H])([H])C([H])([H])O1	355.21532	5-{3-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]propyl}-3-methylisoxazole	InChI=1S/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h7-9H,2-6H2,1H3	TUGBWRGTMLOFAX-UHFFFAOYSA-N	C16H16Cl2N2O3		chebi:35618		pdbechem	W91;	;kegg	C06499;	;formula	C16H16Cl2N2O3
chebi:28027		chebi:1131	chebi:19614		2-hydroxy-5-methyl-cis,cis-muconic semialdehyde		ADNFTGVUUFRKSK-JGDUWUCISA-N	[H]C(=O)C(\\C)=C/C=C(/O)C(O)=O	(2E,4Z)-2-hydroxy-5-methyl-6-oxohexa-2,4-dienoic acid	InChI=1S/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2-,6-3+	156.13600	(2E,4Z)-2-Hydroxy-5-methyl-6-oxohexa-2,4-dienoate	2-Hydroxy-5-methyl-cis,cis-muconic semialdehyde	C7H8O4		chebi:79020	chebi:38436		kegg	C06760;	;formula	C7H8O4
chebi:86132				(9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA		(9Z,12Z,15)-hexadecatrienoyl-CoA	JDKLSTJMXDRYAJ-PCRJDALTSA-N	C37H60N7O17P3S	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC\\C=C/C\\C=C/CC=C	999.89500	(9Z,12Z,15)-hexadecatrienoyl-coenzyme A	(9Z,12Z)-hexadeca-9,12,15-trienoyl-coenzyme A	InChI=1S/C37H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h4,6-7,9-10,24-26,30-32,36,47-48H,1,5,8,11-23H2,2-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b7-6-,10-9-/t26-,30-,31-,32+,36-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(9Z,12Z)-hexadeca-9,12,15-trienoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:33184	chebi:51006		metacyc	CPD-10255;	;formula	C37H60N7O17P3S
chebi:109393				1-[(2-chlorophenyl)methyl]-5-[(5-methyl-2-furanyl)methylidene]-1,3-diazinane-2,4,6-trione		C17H13ClN2O4	344.750	CC1=CC=C(O1)C=C2C(=O)NC(=O)N(C2=O)CC3=CC=CC=C3Cl	QLYYBGQYQIWCTK-UHFFFAOYSA-N	InChI=1S/C17H13ClN2O4/c1-10-6-7-12(24-10)8-13-15(21)19-17(23)20(16(13)22)9-11-4-2-3-5-14(11)18/h2-8H,9H2,1H3,(H,19,21,23)				lincs	LSM-20791;	;formula	C17H13ClN2O4
chebi:105626				3-[(2-fluorophenyl)methyl]-7-(1-imidazolyl)triazolo[4,5-d]pyrimidine		C1=CC=C(C(=C1)CN2C3=C(C(=NC=N3)N4C=CN=C4)N=N2)F	C14H10FN7	295.275	InChI=1S/C14H10FN7/c15-11-4-2-1-3-10(11)7-22-14-12(19-20-22)13(17-8-18-14)21-6-5-16-9-21/h1-6,8-9H,7H2	NKJLOSQOHWZOFY-UHFFFAOYSA-N				lincs	LSM-16989;	;formula	C14H10FN7
chebi:20984				D-gluconate adduct		D-gluconate adducts	D-gluconate adduct		chebi:33804		
chebi:69674				(-)-(7R,8R)-Virolin		358.42810	C21H26O5	(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol	NUDWCJJMQATDKB-GJXMQXPMSA-N	InChI=1S/C21H26O5/c1-6-7-15-8-10-18(19(12-15)24-4)26-14(2)21(22)16-9-11-17(23-3)20(13-16)25-5/h6-14,21-22H,1-5H3/b7-6+/t14-,21+/m1/s1	COc1ccc(cc1OC)[C@@H](O)[C@@H](C)Oc1ccc(\\C=C\\C)cc1OC				pmid	21936523;	;formula	C21H26O5
chebi:70022				macarangin		InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-12-18-19(27)13-20-21(22(18)28)23(29)24(30)25(31-20)16-8-10-17(26)11-9-16/h5,7-11,13,26-28,30H,4,6,12H2,1-3H3/b15-7+	6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	MBIJQAHZUBUPNM-VIZOYTHASA-N	422.47030	C25H26O6	CC(C)=CCC\\C(C)=C\\Cc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O	6-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one		chebi:52267		pmid	20079813	21275386;	;formula	C25H26O6;	;reaxys	3634678
chebi:107809				1H-indazole-3-carboxylic acid 4-(1,3-dioxo-2-isoindolyl)butyl ester		InChI=1S/C20H17N3O4/c24-18-13-7-1-2-8-14(13)19(25)23(18)11-5-6-12-27-20(26)17-15-9-3-4-10-16(15)21-22-17/h1-4,7-10H,5-6,11-12H2,(H,21,22)	C20H17N3O4	IUMHRUARKLDHBC-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCOC(=O)C3=NNC4=CC=CC=C43	363.367		chebi:82851		lincs	LSM-19186;	;formula	C20H17N3O4
chebi:28018		chebi:19861	chebi:11683	chebi:1363		3,3',4',5,7-pentahydroxy-8-methoxyflavone		8-methoxyquercetin	3,3',4',5,7-pentahydroxy-8-methoxyflavone	332.26168	2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-methoxy-4H-chromen-4-one	C16H12O8	InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3	corniculatusin	3,3',4',5,7-Pentahydroxy-8-methoxyflavone	COc1c(O)cc(O)c2c1oc(-c1ccc(O)c(O)c1)c(O)c2=O	ZASFHSAGASJGRN-UHFFFAOYSA-N		chebi:28802	chebi:25401		kegg	C04527;	;knapsack	C00004724;	;formula	C16H12O8;	;metacyc	33457-PENTAHYDROXY-8-METHOXYFLAVON
chebi:37028				meso-2,2'-iminodipropanoic acid		meso-N-(1-carboxyethyl)-alanine	2,2'-Iminodipropanoate	FIOHTMQGSFVHEZ-ZXZARUISSA-N	C6H11NO4	(2R,2'S)-2,2'-iminodipropanoic acid	InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/t3-,4+	161.15588	meso-N-(1-Carboxyethyl)-alanine	C[C@@H](N[C@@H](C)C(O)=O)C(O)=O	(2R,2'S)-2,2'-azanediyldipropanoic acid		chebi:857		beilstein	1725222;	;kegg	C03210;	;formula	C6H11NO4
chebi:98531				LSM-9910		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H](C4=CC=CC=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	583.718	C35H41N3O5	InChI=1S/C35H41N3O5/c1-23-19-38(24(2)21-39)34(40)32-31(28-17-11-12-18-29(28)37(32)4)27-16-10-9-15-26(27)22-43-30(23)20-36(3)35(41)33(42-5)25-13-7-6-8-14-25/h6-18,23-24,30,33,39H,19-22H2,1-5H3/t23-,24-,30+,33+/m0/s1	ZXKFKEACMTVYCV-BAMXSYKFSA-N		chebi:46867		lincs	LSM-9910;	;formula	C35H41N3O5
chebi:96740				(8S,9R)-9-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C23H35N5O4	445.556	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=CC=C3)O)[C@H](C)CO	GQDZDOSXBZGUQJ-SVMVAKDDSA-N	InChI=1S/C23H35N5O4/c1-17-12-27(18(2)15-29)23(31)8-5-9-28-20(11-24-25-28)16-32-22(17)14-26(3)13-19-6-4-7-21(30)10-19/h4,6-7,10-11,17-18,22,29-30H,5,8-9,12-16H2,1-3H3/t17-,18+,22-/m0/s1		chebi:24995		lincs	LSM-8119;	;formula	C23H35N5O4
chebi:127842				(2S,3R,4R)-2-cyano-3-[4-(1-cyclohexenyl)phenyl]-N-cyclopentyl-4-(hydroxymethyl)-1-azetidinecarboxamide		InChI=1S/C23H29N3O2/c24-14-20-22(18-12-10-17(11-13-18)16-6-2-1-3-7-16)21(15-27)26(20)23(28)25-19-8-4-5-9-19/h6,10-13,19-22,27H,1-5,7-9,15H2,(H,25,28)/t20-,21+,22-/m1/s1	C23H29N3O2	PCZGVGBSCJCBHS-BHIFYINESA-N	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@@H]3C#N)C(=O)NC4CCCC4)CO	379.496				lincs	LSM-39398;	;formula	C23H29N3O2
chebi:90475				3-(beta-D-galactosyl)-2-mono(long-chain acyl)-sn-glycerol		long chain 2-acyl-3-O-beta-D-galactosyl-sn-glycerol	O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC[C@@H](CO)OC(*)=O)O)O)O)CO	C10H17O9R	281.237				formula	C10H17O9R
chebi:107543				N-[3-(2-methoxyphenyl)imino-1,4-dioxo-2-naphthalenyl]acetamide		C19H16N2O4	QGGIGXQJYSQSHX-UHFFFAOYSA-N	InChI=1S/C19H16N2O4/c1-11(22)20-16-17(21-14-9-5-6-10-15(14)25-2)19(24)13-8-4-3-7-12(13)18(16)23/h3-10,16H,1-2H3,(H,20,22)	CC(=O)NC1C(=NC2=CC=CC=C2OC)C(=O)C3=CC=CC=C3C1=O	336.342		chebi:24783		lincs	LSM-18899;	;formula	C19H16N2O4
chebi:45898				2-[2-(4-aminophenyl)-5-[(methylsulfonyl)amino]-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl]acetamide		InChI=1S/C19H22F3N5O5S/c1-10(2)15(16(29)19(20,21)22)25-14(28)9-27-17(11-4-6-12(23)7-5-11)24-8-13(18(27)30)26-33(3,31)32/h4-8,10,15,26H,9,23H2,1-3H3,(H,25,28)/t15-/m0/s1	2-[2-(4-aminophenyl)-5-[(methylsulfonyl)amino]-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl]acetamide	489.46989	[H]N([H])c1c([H])c([H])c(c([H])c1[H])-c1nc([H])c(N([H])S(=O)(=O)C([H])([H])[H])c(=O)n1C([H])([H])C(=O)N([H])[C@]([H])(C(=O)C(F)(F)F)C([H])(C([H])([H])[H])C([H])([H])[H]	2-[5-METHANESULFONYLAMINO-2-(4-AMINOPHENYL)-6-OXO-1,6-DIHYDRO-1-PYRIMIDINYL]-N-(3,3,3-TRIFLUORO-1-ISOPROPYL-2-OXOPROPYL)ACETAMIDE	JWSWTHSJMGVOKE-HNNXBMFYSA-N	C19H22F3N5O5S		chebi:35358		pdbechem	TFI;	;formula	C19H22F3N5O5S
chebi:91250				disodium L-glutamate		L-glutamic acid disodium salt	disodium (2S)-2-aminopentanedioate	[O-]C(CC[C@@H](C([O-])=O)N)=O.[Na+].[Na+]	disodium glutamate	C5H7NNa2O4	InChI=1S/C5H9NO4.2Na/c6-3(5(9)10)1-2-4(7)8;;/h3H,1-2,6H2,(H,7,8)(H,9,10);;/q;2*+1/p-2/t3-;;/m0../s1	191.093	PXEDJBXQKAGXNJ-QTNFYWBSSA-L				cas	16690-92-9;	;reaxys	4034870;	;formula	C5H7NNa2O4
chebi:85250				N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphoethanolamine(1-)		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO	YLEKZMUIJDSEKO-PAUXXPOVSA-M	(2R)-2,3-dihydroxypropyl 2-{[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino}ethyl phosphate	N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphoethanolamine	InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)28-22-23-34-36(32,33)35-25-26(30)24-29/h3-4,6-7,9-10,12-13,15-16,18-19,26,29-30H,2,5,8,11,14,17,20-25H2,1H3,(H,28,31)(H,32,33)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t26-/m1/s1	524.60710	C27H43NO7P		chebi:85225		pmid	18227059;	;formula	C27H43NO7P
chebi:128434				(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-(2-phenylethynyl)-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		FDVZFLCRZHUNTC-FGCOXFRFSA-N	403.518	InChI=1S/C25H29N3O2/c1-17(2)26-25(30)28-14-13-20-23(16-29)27(3)22-12-11-19(15-21(22)24(20)28)10-9-18-7-5-4-6-8-18/h4-8,11-12,15,17,20,23-24,29H,13-14,16H2,1-3H3,(H,26,30)/t20-,23+,24-/m1/s1	C25H29N3O2	CC(C)NC(=O)N1CC[C@H]2[C@@H]1C3=C(C=CC(=C3)C#CC4=CC=CC=C4)N([C@H]2CO)C				lincs	LSM-39989;	;formula	C25H29N3O2
chebi:84005				(5E)-5-(4-chlorobenzylidene)-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentanol		(5E)-5-(4-chlorobenzylidene)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol	InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9+	PPDBOQMNKNNODG-NTEUORMPSA-N	CC1(C)CC\\C(=C/c2ccc(Cl)cc2)C1(O)Cn1cncn1	C17H20ClN3O	317.81300		chebi:23495	chebi:26878		formula	C17H20ClN3O
chebi:115721				N-[[[(2-chlorophenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]-2-nitrobenzamide		378.792	GWDIGPDYYXVEDK-UHFFFAOYSA-N	C15H11ClN4O4S	C1=CC=C(C(=C1)C(=O)NC(=S)NNC(=O)C2=CC=CC=C2Cl)[N+](=O)[O-]	InChI=1S/C15H11ClN4O4S/c16-11-7-3-1-5-9(11)14(22)18-19-15(25)17-13(21)10-6-2-4-8-12(10)20(23)24/h1-8H,(H,18,22)(H2,17,19,21,25)				lincs	LSM-27178;	;formula	C15H11ClN4O4S
chebi:124775				N-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		439.571	InChI=1S/C21H33N3O5S/c1-14-10-24(15(2)13-25)21(26)18-9-17(22-30(4,27)28)7-8-19(18)29-20(14)12-23(3)11-16-5-6-16/h7-9,14-16,20,22,25H,5-6,10-13H2,1-4H3/t14-,15-,20-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3CC3)[C@H](C)CO	C21H33N3O5S	BGZVNGLBILQJCV-STXHMFSFSA-N		chebi:35358		lincs	LSM-36217;	;formula	C21H33N3O5S
chebi:125261				(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-(2-oxo-1-piperidinyl)-1-prop-2-enyl-2-spiro[indole-3,2'-oxolane]one		C24H33FN2O4Si	KOUFXVQRKAJODH-NAJWIKHUSA-N	InChI=1S/C24H33FN2O4Si/c1-5-12-27-19-10-9-17(26-13-7-6-8-21(26)29)15-18(19)24(23(27)30)16(2)22(32(3,4)25)20(31-24)11-14-28/h5,9-10,15-16,20,22,28H,1,6-8,11-14H2,2-4H3/t16-,20+,22-,24+/m1/s1	460.615	C[C@@H]1[C@H]([C@@H](O[C@]12C3=C(C=CC(=C3)N4CCCCC4=O)N(C2=O)CC=C)CCO)[Si](C)(C)F				lincs	LSM-36731;	;formula	C24H33FN2O4Si
chebi:16065		chebi:15068	chebi:9058	chebi:26612		scopolin		SGTCGCCQZOUMJJ-YMILTQATSA-N	Scopolin	InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1	354.30872	COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	7-(beta-D-glucopyranosoyloxy)-6-methoxy-2H-1-benzopyran-2-one	6-methoxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside	C16H18O9		chebi:22798		wikipedia	Scopolin;	;kegg	C01527;	;formula	C16H18O9;	;cas	531-44-2;	;reaxys	50851;	;metacyc	SCOPOLIN;	;knapsack	C00002500;	;pmid	22032697
chebi:29910				iodine tetraoxide		InChI=1S/IO4/c2-1(3,4)5	190.90207	tetraoxidoiodine(.)	DHFNRPRUYMCHCW-UHFFFAOYSA-N	(IO4)(.)	IO4(.)	[O]I(=O)(=O)=O	IO4	iodine tetraoxide				gmelin	1317501;	;formula	IO4
chebi:101154				N-[(2S,4aS,12aS)-5-methyl-2-[2-(4-morpholinyl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide		RISZPRWRWDPXQV-JKFKMHIGSA-N	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N5CCOCC5	C27H29F2N3O6	529.533	InChI=1S/C27H29F2N3O6/c1-31-22-6-4-18(14-25(33)32-8-10-36-11-9-32)38-24(22)15-37-23-7-3-17(13-19(23)27(31)35)30-26(34)16-2-5-20(28)21(29)12-16/h2-3,5,7,12-13,18,22,24H,4,6,8-11,14-15H2,1H3,(H,30,34)/t18-,22-,24+/m0/s1				lincs	LSM-12523;	;formula	C27H29F2N3O6
chebi:112015				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		483.561	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C3=NC=CN=C3)C)OC)C	LUHNOTAECPFVLC-PNLZDCPESA-N	InChI=1S/C25H33N5O5/c1-6-23(31)28-18-7-8-19-21(11-18)35-15-17(3)30(25(33)20-12-26-9-10-27-20)13-16(2)22(34-5)14-29(4)24(19)32/h7-12,16-17,22H,6,13-15H2,1-5H3,(H,28,31)/t16-,17-,22+/m0/s1	C25H33N5O5		chebi:24995		lincs	LSM-23428;	;formula	C25H33N5O5
chebi:25187				p-menthan-3-ol		CC(C)C1CCC(C)CC1O	C10H20O	InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3	NOOLISFMXDJSKH-UHFFFAOYSA-N	156.26520		chebi:35681		formula	C10H20O
chebi:105929				3-chloro-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine		230.653	IWCCSYIXLLUUAF-UHFFFAOYSA-N	InChI=1S/C11H7ClN4/c12-11-14-13-10-7-6-9(15-16(10)11)8-4-2-1-3-5-8/h1-7H	C11H7ClN4	C1=CC=C(C=C1)C2=NN3C(=NN=C3Cl)C=C2				lincs	LSM-17290;	;formula	C11H7ClN4
chebi:82333				HC Blue No.1		MWJSMPQOVHQYTE-UHFFFAOYSA-N	InChI=1S/C11H17N3O4/c1-12-10-3-2-9(8-11(10)14(17)18)13(4-6-15)5-7-16/h2-3,8,12,15-16H,4-7H2,1H3	CNc1ccc(cc1[N+]([O-])=O)N(CCO)CCO	255.27040	C11H17N3O4	2,2'-[[4-(methylamino)-3-nitrophenyl]imino]bis-Ethanol				cas	2784-94-3;	;kegg	C19247;	;formula	C11H17N3O4
chebi:34620				quinomethionate		6-methyl[1,3]dithiolo[4,5-b]quinoxalin-2-one	oxythioquinox	S,S-(6-methylquinoxaline-2,3-diyl) dithiocarbonate	C10H6N2OS2	Chinomethionat	InChI=1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3	6-Methyl-2,3-quinoxalinedithiol cyclic S,S-dithiocarbonate	Morestan	6-methyl-2,3-quinoxalinedithiol cyclic dithiocarbonate	Quinomethionate	Cc1ccc2nc3sc(=O)sc3nc2c1	FBQQHUGEACOBDN-UHFFFAOYSA-N	234.29952	chinomethionate				pesticides	chinomethionat;	;kegg	C14514;	;formula	C10H6N2OS2;	;cas	2439-01-2;	;agr	IND84001481	IND84001482;	;beilstein	526833;	;pmid	1009998	14505671	6658821;	;reaxys	526833
chebi:22102				UDP-D-glucosamine		N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	565.31714	C15H25N3O16P2	uridine 5'-[3-(2-amino-2-deoxy-D-glucopyranosyl) dihydrogen diphosphate]	InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10-,11-,12-,13-,14?/m1/s1	CYKLRRKFBPBYEI-VKMSGHKJSA-N		chebi:13497		formula	C15H25N3O16P2
chebi:93572				LSM-4015		C17H21NO4	CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4	303.354	InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1	STECJAGHUSJQJN-USLFZFAMSA-N		chebi:61355		lincs	LSM-4015;	;formula	C17H21NO4
chebi:104896				1-[(4-fluorophenyl)methyl]-3-(2-furanylmethyl)-4-imino-6,6-dimethyl-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-2-one		CC1(CC2=C(CO1)SC3=C2C(=N)N(C(=O)N3CC4=CC=C(C=C4)F)CC5=CC=CO5)C	KPPWSVICCUUWOM-UHFFFAOYSA-N	InChI=1S/C23H22FN3O3S/c1-23(2)10-17-18(13-30-23)31-21-19(17)20(25)26(12-16-4-3-9-29-16)22(28)27(21)11-14-5-7-15(24)8-6-14/h3-9,25H,10-13H2,1-2H3	439.504	C23H22FN3O3S				lincs	LSM-16258;	;formula	C23H22FN3O3S
chebi:117691				N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		JFWSYQFTTWMPPF-SMOZNVCYSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C	C27H42F3N3O5	InChI=1S/C27H42F3N3O5/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)38-20(3)8-6-7-13-37-24(18)16-32(4)5/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19+,20+,24-/m0/s1	545.636		chebi:24995		lincs	LSM-29140;	;formula	C27H42F3N3O5
chebi:75695				dC21		d(C)21	6010.85410	single-stranded dC21	InChI=1S/C189H253N63O124P20/c190-127-1-22-232(169(255)211-127)148-43-85(254)107(337-148)65-316-377(276,277)358-87-45-150(234-24-3-129(192)213-171(234)257)339-109(87)67-318-379(280,281)360-89-47-152(236-26-5-131(194)215-173(236)259)341-111(89)69-320-381(284,285)362-91-49-154(238-28-7-133(196)217-175(238)261)343-113(91)71-322-383(288,289)364-93-51-156(240-30-9-135(198)219-177(240)263)345-115(93)73-324-385(292,293)366-95-53-158(242-32-11-137(200)221-179(242)265)347-117(95)75-326-387(296,297)368-97-55-160(244-34-13-139(202)223-181(244)267)349-119(97)77-328-389(300,301)370-99-57-162(246-36-15-141(204)225-183(246)269)351-121(99)79-330-391(304,305)372-101-59-164(248-38-17-143(206)227-185(248)271)353-123(101)81-332-393(308,309)374-103-61-166(250-40-19-145(208)229-187(250)273)355-125(103)83-334-395(312,313)376-105-63-168(252-42-21-147(210)231-189(252)275)356-126(105)84-335-396(314,315)375-104-62-167(251-41-20-146(209)230-188(251)274)354-124(104)82-333-394(310,311)373-102-60-165(249-39-18-144(207)228-186(249)272)352-122(102)80-331-392(306,307)371-100-58-163(247-37-16-142(205)226-184(247)270)350-120(100)78-329-390(302,303)369-98-56-161(245-35-14-140(203)224-182(245)268)348-118(98)76-327-388(298,299)367-96-54-159(243-33-12-138(201)222-180(243)266)346-116(96)74-325-386(294,295)365-94-52-157(241-31-10-136(199)220-178(241)264)344-114(94)72-323-384(290,291)363-92-50-155(239-29-8-134(197)218-176(239)262)342-112(92)70-321-382(286,287)361-90-48-153(237-27-6-132(195)216-174(237)260)340-110(90)68-319-380(282,283)359-88-46-151(235-25-4-130(193)214-172(235)258)338-108(88)66-317-378(278,279)357-86-44-149(336-106(86)64-253)233-23-2-128(191)212-170(233)256/h1-42,85-126,148-168,253-254H,43-84H2,(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H,300,301)(H,302,303)(H,304,305)(H,306,307)(H,308,309)(H,310,311)(H,312,313)(H,314,315)(H2,190,211,255)(H2,191,212,256)(H2,192,213,257)(H2,193,214,258)(H2,194,215,259)(H2,195,216,260)(H2,196,217,261)(H2,197,218,262)(H2,198,219,263)(H2,199,220,264)(H2,200,221,265)(H2,201,222,266)(H2,202,223,267)(H2,203,224,268)(H2,204,225,269)(H2,205,226,270)(H2,206,227,271)(H2,207,228,272)(H2,208,229,273)(H2,209,230,274)(H2,210,231,275)/t85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+/m0/s1	5'-d(*cp*cp*cp*cp*cp*cp*cp*cp*cp*cp*cp*cp*cp*cp*cp*cp*cp*cp*cp*cp*c)-3'	p(dC)21	C189H253N63O124P20	d(Cp)20C	GVPLCJARHOFQCK-LHMYWWHPSA-N	Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)O2)c(=O)n1				pmid	8634294;	;formula	C189H253N63O124P20
chebi:84672				phosphatidylethanol(1-)		C7H10O8PR2	1,2-diacyl-sn-glycero-3-phosphoethanol	CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O		chebi:62643		formula	C7H10O8PR2
chebi:84571				rifamycin SV(1-)		CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C	InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1	(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-6,9,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-5-olate	C37H46NO12	HJYYPODYNSCCOU-ODRIEIDWSA-M	rifamycin SV	696.76120				metacyc	CPD-10236;	;formula	C37H46NO12;	;pmid	12623077
chebi:9233				spiperone		C23H26FN3O2	InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)	spiperone	espiperona	8-(3-(p-fluorobenzoyl)propyl)-1-phenyl-1,3,8-triazaspiro(4.5)decan-4-one	8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one	Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1	spiperonum	8-(3-p-fluorobenzoyl-1-propyl)-4-oxo-1-phenyl-1,3,8-triazaspiro(4,5)decane	1-[2-[4-[5-chloro-1-(4-fluorophenyl)-indol-3-yl]-1-piperidyl]ethyl]imidazolidin-2-one	395.46980	Spiropitan	DKGZKTPJOSAWFA-UHFFFAOYSA-N		chebi:76224		wikipedia	Spiperone;	;beilstein	632204;	;lincs	LSM-3235;	;kegg	D01051;	;formula	C23H26FN3O2;	;cas	749-02-0;	;patent	US3161644	US3155669	US3155670;	;pmid	19948059	6106952	18987251	6149442;	;reaxys	632204
chebi:6557				Luciduline		C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@H](C1)N(C)C3	C13H21NO	InChI=1S/C13H21NO/c1-8-3-9-6-13(15)10-5-11(9)12(4-8)14(2)7-10/h8-12H,3-7H2,1-2H3/t8-,9+,10-,11-,12+/m1/s1	PISGDLOMGNKHKP-ROHXPCBUSA-N	Luciduline	207.312				cas	21041-42-9;	;kegg	C09872;	;knapsack	C00001942;	;formula	C13H21NO
chebi:106241				4-fluoro-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		ULJKHWQRDIVXQP-ISJBWFOZSA-N	566.708	C27H35FN2O6S2	InChI=1S/C27H35FN2O6S2/c1-19(2)7-6-8-22-9-14-27-25(15-22)36-26(20(3)16-30(21(4)18-31)38(27,34)35)17-29(5)37(32,33)24-12-10-23(28)11-13-24/h9-15,19-21,26,31H,7,16-18H2,1-5H3/t20-,21-,26+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO		chebi:35358		lincs	LSM-17602;	;formula	C27H35FN2O6S2
chebi:112155				N-(3,5-dimethoxyphenyl)-4-(3-phenylprop-2-enyl)-1-piperazinecarbothioamide		COC1=CC(=CC(=C1)NC(=S)N2CCN(CC2)CC=CC3=CC=CC=C3)OC	397.536	InChI=1S/C22H27N3O2S/c1-26-20-15-19(16-21(17-20)27-2)23-22(28)25-13-11-24(12-14-25)10-6-9-18-7-4-3-5-8-18/h3-9,15-17H,10-14H2,1-2H3,(H,23,28)	C22H27N3O2S	JAFQAOSQKDLMQS-UHFFFAOYSA-N				lincs	LSM-23567;	;formula	C22H27N3O2S
chebi:131121				(1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-[oxo(3-pyridinyl)methyl]-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		529.563	C29H28FN5O4	InChI=1S/C29H28FN5O4/c1-33-23-12-21(39-2)9-10-22(23)25-26(33)24(14-36)35(28(38)32-20-7-5-19(30)6-8-20)17-29(25)15-34(16-29)27(37)18-4-3-11-31-13-18/h3-13,24,36H,14-17H2,1-2H3,(H,32,38)/t24-/m0/s1	MITHLIFONVYSRL-DEOSSOPVSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)C5=CN=CC=C5)C(=O)NC6=CC=C(C=C6)F)CO				lincs	LSM-42669;	;formula	C29H28FN5O4
chebi:66600				luzonidial B		IOKUHHOVWITKLG-DYKRAQSHSA-N	InChI=1S/C19H18O6/c1-12(9-20)15-8-18(17(11-22)16(15)10-21)25-19(24)7-4-13-2-5-14(23)6-3-13/h2-7,9-10,15,18,22-23H,1,8,11H2/b7-4-/t15-,18+/m1/s1	OCC1=C(C=O)[C@H](C[C@@H]1OC(=O)\\C=C/c1ccc(O)cc1)C(=C)C=O	C19H18O6	342.34260	(1S,4R)-3-formyl-2-(hydroxymethyl)-4-(3-oxoprop-1-en-2-yl)cyclopent-2-en-1-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate		chebi:17478	chebi:36087		reaxys	10129766;	;formula	C19H18O6;	;pmid	15635247
chebi:88722				DG(14:1(9Z)/20:3(8Z,11Z,14Z)/0:0)		DAG(34:4)	C37H64O5	DG(14:1n5/20:3n6)	Diacylglycerol(14:1n5/20:3n6)	DAG(14:1/20:3)	588.902	Diacylglycerol	Diglyceride	InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,35,38H,3-9,14-15,18,21-34H2,1-2H3/b12-10-,13-11-,17-16-,20-19-/t35-/m0/s1	DG(34:4)	Diacylglycerol(14:1w5/20:3w6)	DG(14:1/20:3)	DAG(14:1w5/20:3w6)	(2S)-1-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	Diacylglycerol(34:4)	Diacylglycerol(14:1/20:3)	IUUIEXFKBNBZAX-WHJULUMISA-N	DAG(14:1n5/20:3n6)	DG(14:1w5/20:3w6)	1-Myristoleoyl-2-homo-g-linolenoyl-sn-glycerol	1-Myristoleoyl-2-homo-gamma-linolenoyl-sn-glycerol	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O		chebi:23899		hmdb	HMDB07053;	;pmid	20671299;	;formula	C37H64O5
chebi:113549				7-methoxy-2-(2-methoxyphenyl)-1-benzopyran-4-one		WVWDHKIZBHIGJE-UHFFFAOYSA-N	282.291	InChI=1S/C17H14O4/c1-19-11-7-8-12-14(18)10-17(21-16(12)9-11)13-5-3-4-6-15(13)20-2/h3-10H,1-2H3	C17H14O4	COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3OC		chebi:25698		lincs	LSM-24972;	;formula	C17H14O4
chebi:29258				dihydrogenphosphite		[H]OP([O-])O[H]	dihydrogen phosphite	dihydroxidooxidophosphate(1-)	dihydrogenphosphite	[PO(OH)2] (-)	dihydrogen(trioxidophosphate)(1-)	InChI=1S/H2O3P/c1-4(2)3/h1-2H/q-1	80.98784	H2PO3(-)	H2O3P	BLBIZNCSZLTDPW-UHFFFAOYSA-N				gmelin	558293;	;formula	H2O3P
chebi:91270				viteagnusin I		ZHDFOHJIRGVVGC-XEBAKSHNSA-N	InChI=1S/C22H34O6/c1-13-11-16(27-14(2)23)18-20(3,4)8-6-9-21(18,5)22(13,26)10-7-15-12-17(24)28-19(15)25/h12-13,16,18-19,25-26H,6-11H2,1-5H3/t13-,16-,18+,19?,21+,22-/m1/s1	394.503	C(CC1=CC(OC1O)=O)[C@]2([C@@H](C[C@H]([C@]3(C(CCC[C@@]32C)(C)C)[H])OC(=O)C)C)O	(1R,3R,4R,4aS,8aS)-4-hydroxy-4-[2-(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)ethyl]-3,4a,8,8-tetramethyldecahydronaphthalen-1-yl acetate	C22H34O6		chebi:50523	chebi:26878	chebi:47622	chebi:38131		pmid	21163339;	;formula	C22H34O6;	;reaxys	21884257
chebi:5679				herniarin		Herniarine	C10H8O3	COc1ccc2ccc(=O)oc2c1	LIIALPBMIOVAHH-UHFFFAOYSA-N	Ayapanin	176.16870	7-methoxy-2H-1-benzopyran-2-one	7-(methyloxy)-2H-chromen-2-one	7-Methoxycoumarin	InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3	Methylumbelliferone				beilstein	141728;	;lincs	LSM-3820;	;kegg	C09268;	;formula	C10H8O3;	;cas	531-59-9;	;knapsack	C00002476
chebi:121943				2,3-bis(2-pyridinyl)quinoxaline		ILLTYNYTHFEGHK-UHFFFAOYSA-N	C1=CC=C2C(=C1)N=C(C(=N2)C3=CC=CC=N3)C4=CC=CC=N4	284.315	C18H12N4	InChI=1S/C18H12N4/c1-2-8-14-13(7-1)21-17(15-9-3-5-11-19-15)18(22-14)16-10-4-6-12-20-16/h1-12H				lincs	LSM-33386;	;formula	C18H12N4
chebi:91735				LSM-1597		InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3	ASUTZQLVASHGKV-UHFFFAOYSA-N	CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O	C17H21NO3	287.354				lincs	LSM-1597;	;formula	C17H21NO3
chebi:124364				(2R,3R)-8-(dimethylamino)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		349.468	InChI=1S/C19H31N3O3/c1-13-10-22(14(2)12-23)19(24)16-9-15(21(5)6)7-8-17(16)25-18(13)11-20(3)4/h7-9,13-14,18,23H,10-12H2,1-6H3/t13-,14+,18+/m1/s1	WTLSFXRNHZPOMH-GLJUWKHASA-N	C19H31N3O3	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C)[C@@H](C)CO		chebi:23665		lincs	LSM-35806;	;formula	C19H31N3O3
chebi:131564				(5S,15S)-5-hydroperoxy-15-HETE(1-)		(5S)-hydroperoxy-(15S)-hydroxy-(6E,8Z,11Z,13E)-eicosatetraenoate	C(CCC)C[C@@H](\\C=C\\C=C/C\\C=C/C=C/[C@H](CCCC([O-])=O)OO)O	351.458	InChI=1S/C20H32O5/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(25-24)16-12-17-20(22)23/h5-8,10-11,14-15,18-19,21,24H,2-4,9,12-13,16-17H2,1H3,(H,22,23)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1	C20H31O5	AZHSPOPOMNJPFD-BVHTXILBSA-M		chebi:133653	chebi:64012	chebi:90631		pmid	8615788;	;formula	C20H31O5
chebi:22565				ansamycin				chebi:24995		wikipedia	Ansamycin;	;formula	
chebi:119372				LSM-30821		C34H40N4O5	584.706	InChI=1S/C34H40N4O5/c1-22-18-38(23(2)20-39)33(40)32-31(26-14-8-10-16-28(26)37(32)4)25-13-7-6-12-24(25)21-43-30(22)19-36(3)34(41)35-27-15-9-11-17-29(27)42-5/h6-17,22-23,30,39H,18-21H2,1-5H3,(H,35,41)/t22-,23-,30-/m0/s1	AYMJUORULYIZBX-ZRLASMASSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=CC=C4OC)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-30821;	;formula	C34H40N4O5
chebi:36798				dothiepin		295.44278	3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine	N,N-dimethyldibenzo[b,e]thiepin-Delta(11(6H),gamma)-propylamine	C19H21NS	[H]C(CCN(C)C)=C1c2ccccc2CSc2ccccc12	PHTUQLWOUWZIMZ-UHFFFAOYSA-N	InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3	3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine	dosulepin	dothiepin				cas	113-53-1;	;beilstein	1348850;	;lincs	LSM-3221;	;gmelin	2031643;	;formula	C19H21NS
chebi:58589				pyridoxine 5'-phosphate(2-)		Cc1ncc(COP([O-])([O-])=O)c(CO)c1O	WHOMFKWHIQZTHY-UHFFFAOYSA-L	[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl phosphate	C8H10NO6P	247.14190	InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/p-2				formula	C8H10NO6P
chebi:36888				2-oxo steroid		2-oxo steroids		chebi:35789		formula	
chebi:108174				N-(1H-benzimidazol-2-yl)-2-nitrobenzamide		DNRKFXPSJOWKDL-UHFFFAOYSA-N	InChI=1S/C14H10N4O3/c19-13(9-5-1-4-8-12(9)18(20)21)17-14-15-10-6-2-3-7-11(10)16-14/h1-8H,(H2,15,16,17,19)	C1=CC=C(C(=C1)C(=O)NC2=NC3=CC=CC=C3N2)[N+](=O)[O-]	C14H10N4O3	282.255				lincs	LSM-19551;	;formula	C14H10N4O3
chebi:40671				N-(pyrazin-2-ylcarbonyl)-L-leucyl-L-isoleucyl-N-\{(1S)-1-[2-(\{(1S)-1-carboxy-2-[4-(phosphonooxy)phenyl]ethyl\}amino)-1,1-dihydroxy-2-oxoethyl]but-3-en-1-yl\}-3-cyclohexyl-L-alaninamide		NANINTGNSYDVAR-PBWGIQFFSA-N	889.92824	[H]OC(=O)[C@@]([H])(N([H])C(=O)C(O[H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)c1nc([H])c([H])nc1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])=C([H])[H])C([H])([H])c1c([H])c([H])c(OP(=O)(O[H])O[H])c([H])c1[H]	N-(PYRAZIN-2-YLCARBONYL)LEUCYLISOLEUCYL-N~1~-{1-[2-({1-CARBOXY-2-[4-(PHOSPHONOOXY)PHENYL]ETHYL}AMINO)-1,1-DIHYDROXY-2-OXOETHYL]BUT-3-ENYL}-3-CYCLOHEXYLALANINAMIDE	InChI=1S/C41H60N7O13P/c1-6-11-33(41(56,57)40(55)46-31(39(53)54)22-27-14-16-28(17-15-27)61-62(58,59)60)47-35(49)30(21-26-12-9-8-10-13-26)45-38(52)34(25(5)7-2)48-36(50)29(20-24(3)4)44-37(51)32-23-42-18-19-43-32/h6,14-19,23-26,29-31,33-34,56-57H,1,7-13,20-22H2,2-5H3,(H,44,51)(H,45,52)(H,46,55)(H,47,49)(H,48,50)(H,53,54)(H2,58,59,60)/t25-,29-,30-,31-,33-,34-/m0/s1		chebi:47923		pdbechem	AKP;	;formula	
chebi:71697				phosphatidylethanolamine 28:0		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	PE 28:0	phosphatidylethanolamine(28:0)	PE(28:0)	C33H66NO8P		chebi:64612		formula	C33H66NO8P
chebi:115801				2,2,2-trifluoro-N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		C20H30F3N3O5S	NAKUAOPJLXDQOX-IYOUNJFTSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C	481.531	InChI=1S/C20H30F3N3O5S/c1-13-9-25(3)14(2)11-31-17-7-6-15(24-32(28,29)12-20(21,22)23)8-16(17)19(27)26(4)10-18(13)30-5/h6-8,13-14,18,24H,9-12H2,1-5H3/t13-,14+,18-/m0/s1		chebi:24995		lincs	LSM-27258;	;formula	C20H30F3N3O5S
chebi:57478				alpha-maltose 6'-phosphate(2-)		ITPHOIFCAFNCLL-ASMJPISFSA-L	420.261	maltose 6'-phosphate dianion	[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP([O-])(=O)[O-])O)O)O)O)O)O	C12H21O14P	alpha-D-glucopyranosyl-(1->4)-D-glucose 6'-phosphate	alpha-maltose 6'-phosphate	4-O-(6-O-phosphonato-alpha-D-glucopyranosyl)-alpha-D-glucopyranose	InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1		chebi:91177		formula	C12H21O14P
chebi:90955				bacteriochlorophyllide d(1-)		a bacteriochlorophyllide d	C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]753)CC(C8C6*)=O)C(=C4C)C*)C(=C2C)C(O)C	543.877	C31H27MgN4O4R2		chebi:35757		metacyc	CPD-18866;	;formula	C31H27MgN4O4R2
chebi:114712				1,3-diethyl-6-methyl-N-(2-methylphenyl)-2-oxo-5-benzimidazolesulfonamide		InChI=1S/C19H23N3O3S/c1-5-21-16-11-14(4)18(12-17(16)22(6-2)19(21)23)26(24,25)20-15-10-8-7-9-13(15)3/h7-12,20H,5-6H2,1-4H3	CCN1C2=C(C=C(C(=C2)C)S(=O)(=O)NC3=CC=CC=C3C)N(C1=O)CC	C19H23N3O3S	373.471	WCRQIQPTWOLLQK-UHFFFAOYSA-N		chebi:35358		lincs	LSM-26174;	;formula	C19H23N3O3S
chebi:93314				1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiazolyl]-4-piperidinecarboxamide		InChI=1S/C18H21N3O3S/c19-17(22)12-4-6-21(7-5-12)18-20-14(11-25-18)13-2-3-15-16(10-13)24-9-1-8-23-15/h2-3,10-12H,1,4-9H2,(H2,19,22)	C1COC2=C(C=C(C=C2)C3=CSC(=N3)N4CCC(CC4)C(=O)N)OC1	BZCQLLISCTUASM-UHFFFAOYSA-N	C18H21N3O3S	359.444		chebi:48592		lincs	LSM-3671;	;formula	C18H21N3O3S
chebi:130131				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide		InChI=1S/C35H48N4O4/c1-24-19-39(25(2)23-40)35(42)18-27-16-29(36-34(41)17-28-21-38(4)31-13-9-8-12-30(28)31)14-15-32(27)43-33(24)22-37(3)20-26-10-6-5-7-11-26/h8-9,12-16,21,24-26,33,40H,5-7,10-11,17-20,22-23H2,1-4H3,(H,36,41)/t24-,25-,33+/m0/s1	FGYBIZORLGBRKO-UTKFAANNSA-N	588.781	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)CC5CCCCC5)[C@@H](C)CO	C35H48N4O4				lincs	LSM-41681;	;formula	C35H48N4O4
chebi:23872				dodecyl sulfate		265.39050	dodecyl sulfate	InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1	MOTZDAYCYVMXPC-UHFFFAOYSA-M	C12H25O4S	CCCCCCCCCCCCOS([O-])(=O)=O		chebi:58958		beilstein	1820003;	;drugbank	DB03967;	;gmelin	336103;	;formula	C12H25O4S;	;um-bbd_compid	c0563
chebi:37894				5alpha-androst-16-en-3-one		androstenone	5alpha-androst-16-en-3-one	HFVMLYAGWXSTQI-QYXZOKGRSA-N	C19H28O	InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1	272.42502	[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C=CC[C@@]34[H])[C@@]1(C)CCC(=O)C2		chebi:47788		wikipedia	Androstenone;	;hmdb	HMDB34406;	;formula	C19H28O;	;lipid_maps_instance	LMST02020079;	;cas	18339-16-7;	;reaxys	2379783;	;pmid	24239507	24184511	4462588	18684314	21862238	14568564	18359508	15013816	23611883
chebi:78055				hexacosenoate		[O-]C([*])=O	393.6661	C26H49O2		chebi:58950	chebi:82680		formula	C26H49O2
chebi:118622				N-[(2R,3R,6S)-6-[2-(4-cyclopropyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzenesulfonamide		InChI=1S/C19H25FN4O4S/c20-14-3-6-16(7-4-14)29(26,27)22-17-8-5-15(28-19(17)12-25)9-10-24-11-18(21-23-24)13-1-2-13/h3-4,6-7,11,13,15,17,19,22,25H,1-2,5,8-10,12H2/t15-,17+,19-/m0/s1	C1C[C@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3CC3)CO)NS(=O)(=O)C4=CC=C(C=C4)F	424.491	DBHQDXKAYSPQOJ-WDYCEAGBSA-N	C19H25FN4O4S				lincs	LSM-30071;	;formula	C19H25FN4O4S
chebi:101075				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-oxanylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclopropylmethyl)acetamide		396.522	C21H36N2O5	NCINSYYDRJCYKJ-WTGUMLROSA-N	C1C[C@@H]2[C@H](COC[C@@H](CN2CC3CCOCC3)O)O[C@H]1CC(=O)NCC4CC4	InChI=1S/C21H36N2O5/c24-17-12-23(11-16-5-7-26-8-6-16)19-4-3-18(28-20(19)14-27-13-17)9-21(25)22-10-15-1-2-15/h15-20,24H,1-14H2,(H,22,25)/t17-,18-,19-,20+/m1/s1				lincs	LSM-12447;	;formula	C21H36N2O5
chebi:57682				coformycin(1+)		coformycin cation	coformycin	C11H17N4O5	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=[NH+]c12	InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/p+1/t5-,6-,8-,9-,11-/m1/s1	YOOVTUPUBVHMPG-LODYRLCVSA-O	(8R)-8-hydroxy-3-(beta-D-ribofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-4-ium	285.27650				formula	C11H17N4O5
chebi:105174				5-imino-1-phenyl-4-(phenylhydrazinylidene)-3-pyrazolamine		278.312	InChI=1S/C15H14N6/c16-14-13(19-18-11-7-3-1-4-8-11)15(17)21(20-14)12-9-5-2-6-10-12/h1-10,17-18H,(H2,16,20)	C1=CC=C(C=C1)NN=C2C(=NN(C2=N)C3=CC=CC=C3)N	CPEUUBHRAZRIPR-UHFFFAOYSA-N	C15H14N6				lincs	LSM-16537;	;formula	C15H14N6
chebi:130948				[(3aR,4R,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(2-pyrazinyl)methanone		404.438	C23H21FN4O2	InChI=1S/C23H21FN4O2/c24-18-4-2-1-3-15(18)14-5-6-19-17(11-14)22-16(21(13-29)27-19)7-10-28(22)23(30)20-12-25-8-9-26-20/h1-6,8-9,11-12,16,21-22,27,29H,7,10,13H2/t16-,21+,22-/m1/s1	NLEDZKFILNNVLY-URZJWIJPSA-N	C1CN([C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC=CC=C4F)CO)C(=O)C5=NC=CN=C5				lincs	LSM-42496;	;formula	C23H21FN4O2
chebi:31460				desferrioxamine B mesylate		N'-{5-[acetyl(hydroxy)amino]pentyl}-N-(5-{4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanamido}pentyl)-N-hydroxybutanediamide methanesulfonate	Desferrioxamine methanesulfonate	C25H48N6O8.CH4SO3	[H+].CS([O-])(=O)=O.CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN	C26H52N6SO11	656.79092	InChI=1S/C25H48N6O8.CH4O3S/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;1-5(2,3)4/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);1H3,(H,2,3,4)	IDDIJAWJANBQLJ-UHFFFAOYSA-N	Desferal	Deferoxamine mesylate	Desferrioxamine mesylate	Desferin	Deferoxamine methanesulfonate	Deferoxamine B mesylate				cas	138-14-7;	;beilstein	6047788;	;kegg	D01186;	;formula	C26H52N6SO11	C25H48N6O8.CH4SO3;	;drugbank	DB00746
chebi:40410		chebi:21610	chebi:40405		N-acetylglycine		Ac-Gly-OH	Aceturic acid	Acetamidoacetic acid	117.10330	InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)	OKJIRPAQVSHGFK-UHFFFAOYSA-N	CC(=O)NCC(O)=O	Ethanoylaminoethanoic acid	Acetylamino-Acetic Acid	(acetylamino)acetic acid	Acetylaminoacetic acid	C4H7NO3	Acetylglycine	N-acetylglycine		chebi:16180	chebi:21575		pdbechem	AAC;	;hmdb	HMDB00532;	;formula	C4H7NO3;	;patent	PT1356744E;	;cas	543-24-8;	;drugbank	DB02713;	;reaxys	774114;	;pmid	22273063	22770225	20188778	21749142	18564856
chebi:119563				N-[[(4R,5S)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@@H](C)CO	OOYLJRYZMKTJGR-AWVRMFGXSA-N	InChI=1S/C30H38N2O5S/c1-22-19-32(23(2)21-33)38(35,36)29-16-15-26(14-13-24-9-7-8-10-24)17-27(29)37-28(22)20-31(3)30(34)18-25-11-5-4-6-12-25/h4-6,11-12,15-17,22-24,28,33H,7-10,18-21H2,1-3H3/t22-,23+,28-/m1/s1	538.700	C30H38N2O5S		chebi:22160		lincs	LSM-31010;	;formula	C30H38N2O5S
chebi:110430				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C21H28N2O6	InChI=1S/C21H28N2O6/c1-27-11-20(26)23-13-4-5-17-15(6-13)16-7-14(28-18(10-24)21(16)29-17)8-19(25)22-9-12-2-3-12/h4-6,12,14,16,18,21,24H,2-3,7-11H2,1H3,(H,22,25)(H,23,26)/t14-,16-,18+,21+/m1/s1	404.458	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4CC4	IMUPCUMLIPIWQW-GXLIZGDTSA-N				lincs	LSM-21877;	;formula	C21H28N2O6
chebi:103701				N-[[(2R,3R)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C28H36N4O4	492.611	ZECMXSZSTQYLBY-FHAGJXEFSA-N	InChI=1S/C28H36N4O4/c1-19-16-32(20(2)18-33)28(35)24-14-23(22-7-5-4-6-8-22)15-30-27(24)36-25(19)17-31(3)26(34)13-21-9-11-29-12-10-21/h7,9-12,14-15,19-20,25,33H,4-6,8,13,16-18H2,1-3H3/t19-,20-,25+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@H](C)CO		chebi:35618		lincs	LSM-15045;	;formula	C28H36N4O4
chebi:31743				kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside		3-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	Kaempferol 3-O-beta-D-sophoroside	kaempferol 3-O-sophoroside	Kaempferol-3-O-beta-D-sophoroside	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	LKZDFKLGDGSGEO-UJECXLDQSA-N	InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1	C27H30O16	OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	610.51750	Sophoraflavonoloside				kegg	C12634;	;formula	C27H30O16;	;cas	19895-95-5;	;metacyc	CPD-8067;	;pmid	14577635	17566335	895396;	;knapsack	C00005165;	;reaxys	75115
chebi:121382				1'-acetyl-6-[2-(4-ethyl-1-piperazinyl)-2-oxoethoxy]-4-spiro[3,4-dihydro-2H-1-benzopyran-2,4'-piperidine]one		CCN1CCN(CC1)C(=O)COC2=CC3=C(C=C2)OC4(CCN(CC4)C(=O)C)CC3=O	InChI=1S/C23H31N3O5/c1-3-24-10-12-26(13-11-24)22(29)16-30-18-4-5-21-19(14-18)20(28)15-23(31-21)6-8-25(9-7-23)17(2)27/h4-5,14H,3,6-13,15-16H2,1-2H3	C23H31N3O5	429.510	SJYQXSKDUDDADR-UHFFFAOYSA-N				lincs	LSM-32825;	;formula	C23H31N3O5
chebi:59074				3-methyleugenol		4-allyl-2-methoxy-3-methylphenol	InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12)11(13-3)8(9)2/h4,6-7,12H,1,5H2,2-3H3	178.22770	4-allyl-2-methoxy-3-methyl-phenol	AJDXXCWZGWECKS-UHFFFAOYSA-N	C11H14O2	o-methoxy-m-methyl-p-allylphenol	2-methoxy-3-methyl-4-(2-propen-1-yl)-phenol	2-hydroxy-6-methyl-5-allylanisole	COc1c(O)ccc(CC=C)c1C				beilstein	8833747;	;patent	US4277364;	;pmid	9084914;	;formula	C11H14O2;	;reaxys	8833747
chebi:107217				2-(2-furanyl)-5-(2-furanylmethylamino)-4-oxazolecarbonitrile		255.229	C1=COC(=C1)CNC2=C(N=C(O2)C3=CC=CO3)C#N	InChI=1S/C13H9N3O3/c14-7-10-12(15-8-9-3-1-5-17-9)19-13(16-10)11-4-2-6-18-11/h1-6,15H,8H2	C13H9N3O3	XOFNCPWBUITSOU-UHFFFAOYSA-N				lincs	LSM-18571;	;formula	C13H9N3O3
chebi:71522				anthocyanidin 3-O-[2-O-(4-coumaroyl)-alpha-L-rhamnosyl-(1->6)-beta-D-glucoside] 5-O-beta-D-glucoside		anthocyanidin 3-O-[2-O-(4-coumaroyl)-alpha-L-rhamnosyl-(1->6)-beta-D-glucoside] 5-O-beta-D-glucosides	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3-c3cc([*])c(O)c([*])c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1	C42H45O21R2	885.79410		chebi:22569		metacyc	anthocyanidin-3-coum-rham-gluc-5-gluc;	;formula	C42H45O21R2
chebi:74010				[2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->]n-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-)		C99H163NO42P2(C24H40O20)n	[2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->]n-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol				pmid	15184370	22875852;	;formula	C99H163NO42P2(C24H40O20)n
chebi:126981				(5R,8S)-8-[(4-methoxyphenyl)methyl]-5-(phenylmethyl)-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		420.505	C24H28N4O3	COC1=CC=C(C=C1)C[C@@H]2CCC3=CN=NN3COC[C@H](NC2=O)CC4=CC=CC=C4	ZTXIXZGWFUPFTL-LEWJYISDSA-N	InChI=1S/C24H28N4O3/c1-30-23-11-7-19(8-12-23)13-20-9-10-22-15-25-27-28(22)17-31-16-21(26-24(20)29)14-18-5-3-2-4-6-18/h2-8,11-12,15,20-21H,9-10,13-14,16-17H2,1H3,(H,26,29)/t20-,21+/m0/s1		chebi:51683		lincs	LSM-38544;	;formula	C24H28N4O3
chebi:35562				1,2,3-triazole		C2H3N3	1,2,3-triazole		chebi:38597		formula	C2H3N3
chebi:105475				5-[3,4-dihydro-1H-isoquinolin-2-yl(phenyl)methyl]-6-thiazolo[3,2-b][1,2,4]triazolol		SQGAXWZVRYTQSD-UHFFFAOYSA-N	C20H18N4OS	InChI=1S/C20H18N4OS/c25-19-18(26-20-21-13-22-24(19)20)17(15-7-2-1-3-8-15)23-11-10-14-6-4-5-9-16(14)12-23/h1-9,13,17,25H,10-12H2	C1CN(CC2=CC=CC=C21)C(C3=CC=CC=C3)C4=C(N5C(=NC=N5)S4)O	362.450				lincs	LSM-16838;	;formula	C20H18N4OS
chebi:104480				N-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4	479.612	WREZSNUYDZQHHD-CUVVAGTFSA-N	C28H37N3O4	InChI=1S/C28H37N3O4/c1-19-15-31(16-21-10-11-21)20(2)18-35-25-13-12-23(29-27(32)22-8-6-5-7-9-22)14-24(25)28(33)30(3)17-26(19)34-4/h5-9,12-14,19-21,26H,10-11,15-18H2,1-4H3,(H,29,32)/t19-,20-,26+/m0/s1		chebi:24995		lincs	LSM-15844;	;formula	C28H37N3O4
chebi:124091				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		InChI=1S/C28H41N3O6S/c1-20-18-31(21(2)19-32)28(33)25-16-23(30-38(34,35)24-11-6-5-7-12-24)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-29-4/h5-7,11-14,16,20-22,27,29-30,32H,8-10,15,17-19H2,1-4H3/t20-,21+,22+,27-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC	C28H41N3O6S	547.709	JLURSCHFCUHCJF-HQKZVIGLSA-N		chebi:24995		lincs	LSM-35533;	;formula	C28H41N3O6S
chebi:81385				Scopoloside II		CC1C2C(OC11OCC(C)CC1O)C(O)C1C3CC=C4CC(CCC4(C)C3CCC21C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	JIVFLIFXUQEQBB-UHFFFAOYSA-N	770.90060	C39H62O15	InChI=1S/C39H62O15/c1-16-11-24(42)39(49-15-16)17(2)25-34(54-39)28(44)26-20-6-5-18-12-19(7-9-37(18,3)21(20)8-10-38(25,26)4)50-35-32(48)30(46)33(23(14-41)52-35)53-36-31(47)29(45)27(43)22(13-40)51-36/h5,16-17,19-36,40-48H,6-15H2,1-4H3				kegg	C17922;	;formula	C39H62O15
chebi:71265				glutathioselenol(1-)		[NH3+][C@@H](CCC(=O)N[C@@H](CS[SeH])C(=O)NCC([O-])=O)C([O-])=O	glutathioselenol	L-gamma-glutamyl-S-selanyl-L-cysteinylglycine(1-)	385.28000	(2S)-2-ammonio-5-{[(2R)-1-[(carboxylatomethyl)amino]-1-oxo-3-(selanylsulfanyl)propan-2-yl]amino}-5-oxopentanoate	UUYVRXVWXDDDGX-WDSKDSINSA-M	C10H16N3O6SSe	InChI=1S/C10H17N3O6SSe/c11-5(10(18)19)1-2-7(14)13-6(4-20-21)9(17)12-3-8(15)16/h5-6,21H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1		chebi:29067		pmid	9850565	235962;	;formula	C10H16N3O6SSe;	;metacyc	CPD-13909
chebi:94973				4-amino-5-[(2R)-2-borono-1-pyrrolidinyl]-5-oxopentanoic acid		DMTPQYQQHYOTQM-MLWJPKLSSA-N	244.053	InChI=1S/C9H17BN2O5/c11-6(3-4-8(13)14)9(15)12-5-1-2-7(12)10(16)17/h6-7,16-17H,1-5,11H2,(H,13,14)/t6?,7-/m0/s1	B([C@@H]1CCCN1C(=O)C(CCC(=O)O)N)(O)O	C9H17BN2O5		chebi:22475		lincs	LSM-6193;	;formula	C9H17BN2O5
chebi:77641				anthocyanidin 3,5-diglucoside betaine		OC[C@H]1OC(Oc2cc3c(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O	an anthocyanidin 3,5-diglucoside	C27H28O15R2				formula	C27H28O15R2
chebi:133620				beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-O[CH2]2NH2		InChI=1S/C80H137NO66/c81-1-2-122-68-46(111)57(31(96)18(5-84)124-68)139-72-50(115)61(35(100)22(9-88)128-72)143-76-53(118)64(38(103)25(12-91)132-76)144-78-55(120)66(40(105)27(14-93)134-78)146-80-56(121)67(147-79-54(119)65(39(104)26(13-92)135-79)145-77-52(117)63(37(102)24(11-90)133-77)142-75-49(114)60(34(99)21(8-87)131-75)138-71-45(110)43(108)30(95)17(4-83)127-71)41(106)28(136-80)15-123-69-47(112)58(32(97)19(6-85)125-69)140-73-51(116)62(36(101)23(10-89)129-73)141-74-48(113)59(33(98)20(7-86)130-74)137-70-44(109)42(107)29(94)16(3-82)126-70/h16-80,82-121H,1-15,81H2/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68-,69-,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+/m1/s1	XTTHNFULEPOSIL-ABQASZMJSA-N	2-aminoethyl beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-{6-O-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl]-beta-D-glucopyranosyl}-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranoside	2-aminoethyl beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranoside	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O[C@@H]%13[C@H]([C@@H](O[C@@H]([C@H]%13O)CO)OCCN)O)O)O)O)O)O)O)O	C80H137NO66	Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3(Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-6)Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3GlcbetaO[CH2]2NH2	2168.914	2-aminoethyl beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->6)]-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucoside	2-aminoethyl beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-{6-O-[beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl]-beta-D-glucosyl}-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucoside				pmid	26257577	27624963;	;formula	C80H137NO66;	;reaxys	28095964
chebi:121823				LSM-33266		InChI=1S/C12H10N4S/c1-2-5-9-8(4-1)10-11(13-9)16-6-3-7-17-12(16)15-14-10/h1-2,4-5H,3,6-7H2	242.301	C1CN2C3=NC4=CC=CC=C4C3=NN=C2SC1	UIOCWCKDHWUHQQ-UHFFFAOYSA-N	C12H10N4S				lincs	LSM-33266;	;formula	C12H10N4S
chebi:17173		chebi:21086	chebi:13016	chebi:4241		D-ribulose		D-erythro-2-Pentulose	D-Ribulose	D-Arabinoketose	D-Arabinulose	OC[C@@H](O)[C@@H](O)C(=O)CO	D-erythro-pent-2-ulose	D-ribulose	150.12990	InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m1/s1	C5H10O5	D-Riboketose	D-Rul	D-erythro-Pent-2-ulose	ZAQJHHRNXZUBTE-NQXXGFSBSA-N		chebi:28721		pdbechem	RBL;	;kegg	C05052	C00309;	;hmdb	HMDB00621;	;formula	C5H10O5;	;cas	488-84-6;	;reaxys	1723050;	;pmid	4928018	24391356	22344653;	;knapsack	C00001131;	;metacyc	D-RIBULOSE
chebi:110991				1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C	AQPDNHSQVUKPGE-CVWKGPCHSA-N	573.725	InChI=1S/C30H47N5O6/c1-19-16-35(20(2)18-36)29(37)25-15-24(33(6)7)12-13-26(25)40-21(3)11-9-10-14-39-27(19)17-34(8)30(38)31-28-22(4)32-41-23(28)5/h12-13,15,19-21,27,36H,9-11,14,16-18H2,1-8H3,(H,31,38)/t19-,20-,21-,27+/m1/s1	C30H47N5O6		chebi:24995		lincs	LSM-22435;	;formula	C30H47N5O6
chebi:34750				Ethylenethiourea		2-Mercaptoimidazoline	102.159	Ethylenethiourea	PDQAZBWRQCGBEV-UHFFFAOYSA-N	S=C1NCCN1	InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)	C3H6N2S				cas	96-45-7;	;kegg	C14398;	;formula	C3H6N2S
chebi:96311				3-(1,3-benzodioxol-5-yl)-1-[[(4S,5R)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		571.687	C29H37N3O7S	InChI=1S/C29H37N3O7S/c1-19-15-32(20(2)17-33)40(35,36)28-12-9-22(21-7-5-4-6-8-21)13-26(28)39-27(19)16-31(3)29(34)30-23-10-11-24-25(14-23)38-18-37-24/h7,9-14,19-20,27,33H,4-6,8,15-18H2,1-3H3,(H,30,34)/t19-,20+,27-/m0/s1	ZBKDHRFNQBVZSS-VKIDHGPPSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@H](C)CO				lincs	LSM-7690;	;formula	C29H37N3O7S
chebi:128566				1-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		KULYSGMCKHFPFK-VCBZYWHSSA-N	C21H34N4O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C)[C@@H](C)CO	InChI=1S/C21H34N4O4/c1-13(2)22-21(28)23-16-7-8-18-17(9-16)20(27)25(15(4)12-26)10-14(3)19(29-18)11-24(5)6/h7-9,13-15,19,26H,10-12H2,1-6H3,(H2,22,23,28)/t14-,15+,19+/m1/s1	406.520		chebi:35618		lincs	LSM-40120;	;formula	C21H34N4O4
chebi:130572				(8R,9S,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		InChI=1S/C25H35N3O3/c1-31-16-6-7-19-10-12-20(13-11-19)24-22-17-27(25(30)26-21-8-2-3-9-21)14-4-5-15-28(22)23(24)18-29/h10-13,21-24,29H,2-5,8-9,14-18H2,1H3,(H,26,30)/t22-,23+,24-/m0/s1	C25H35N3O3	425.565	LNDCJTLPGUEJLJ-VXNXHJTFSA-N	COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4CCCC4				lincs	LSM-42121;	;formula	C25H35N3O3
chebi:103434				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		610.785	JEEWDARUSPNTGW-ZGQJUUMOSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	C34H50N4O6	InChI=1S/C34H50N4O6/c1-23(2)35-34(42)37(6)21-31-24(3)20-38(25(4)22-39)33(41)29-19-28(36-32(40)18-27-13-8-7-9-14-27)15-16-30(29)44-26(5)12-10-11-17-43-31/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H,35,42)(H,36,40)/t24-,25-,26+,31-/m1/s1		chebi:24995		lincs	LSM-14778;	;formula	C34H50N4O6
chebi:99487				2-[(2S,5R,6S)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetic acid methyl ester		C15H20FNO6S	361.387	OBZPPVVKYJWSJI-CYZMBNFOSA-N	InChI=1S/C15H20FNO6S/c1-22-15(19)8-10-6-7-12(13(9-18)23-10)17-24(20,21)14-5-3-2-4-11(14)16/h2-5,10,12-13,17-18H,6-9H2,1H3/t10-,12+,13+/m0/s1	COC(=O)C[C@@H]1CC[C@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2F				lincs	LSM-10866;	;formula	C15H20FNO6S
chebi:39227				hexachloroethane		1,1,1,2,2,2-hexachloroethane	carbon hexachloride	ClC(Cl)(Cl)C(Cl)(Cl)Cl	perchloroethane	hexachloroethane	R-110	C2Cl6	236.73760	Hexachlorethan	InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8	Hexachloraethan	VHHHONWQHHHLTI-UHFFFAOYSA-N				wikipedia	Hexachloroethane;	;beilstein	1740341;	;kegg	C19248;	;formula	C2Cl6;	;gmelin	26648;	;cas	67-72-1;	;patent	CN103086839	CN202185170;	;pmid	12695780	21852846	12169420	23942782;	;metacyc	HEXACHLOROETHANE;	;reaxys	1740341
chebi:104846				1-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C	C31H43F3N4O5	608.693	GMYAYTAKTSTYEI-WBJWTPEXSA-N	InChI=1S/C31H43F3N4O5/c1-20-17-38(21(2)19-39)29(40)26-16-25(36-30(41)35-24-11-9-23(10-12-24)31(32,33)34)13-14-27(26)43-22(3)8-6-7-15-42-28(20)18-37(4)5/h9-14,16,20-22,28,39H,6-8,15,17-19H2,1-5H3,(H2,35,36,41)/t20-,21+,22+,28-/m0/s1		chebi:24995		lincs	LSM-16209;	;formula	C31H43F3N4O5
chebi:278547				sodium azide		Hydrazoic acid, sodium salt	Azoture de sodium	65.00990	InChI=1S/N3.Na/c1-3-2;/q-1;+1	Natriumazid	PXIPVTKHYLBLMZ-UHFFFAOYSA-N	[Na+].[N-]=[N+]=[N-]	N3Na				wikipedia	Sodium_azide;	;cas	26628-22-8;	;formula	N3Na
chebi:62711				Man-1-2-Ins-1-P-Cer(t20:0/2-OH-24:0)		C56H110NO18P	mannose-inositol-P-ceramide-C	MIPC-C	1116.44230	XIPZYOHLBXRSLX-WTDNOUQUSA-N	MIPC-3	CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC	InChI=1S/C56H110NO18P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-43(60)55(69)57-41(45(61)42(59)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)40-72-76(70,71)75-54-51(67)49(65)48(64)50(66)53(54)74-56-52(68)47(63)46(62)44(39-58)73-56/h41-54,56,58-68H,3-40H2,1-2H3,(H,57,69)(H,70,71)/t41-,42?,43?,44+,45-,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1	1D-6-O-(D-mannopyranosyl)-myo-inositol 1-[(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl hydrogen phosphate]	(2S,3S)-3,4-dihydroxy-2-[(2-hydroxytetracosanoyl)amino]icosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl hydrogen phosphate		chebi:65000		formula	C56H110NO18P
chebi:89075				PG(16:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))		GPG(38:6)	PG(16:1n7/22:5n6)	KQHAYNITKZCSTB-MZAXSNJMSA-N	1-Palmitoleoyl-2-docosapentaenoyl-sn-glycero-3-phosphoglycerol	PG(16:1/22:5)	GPG(16:1/22:5)	InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,20-21,24,26,30,32,41-42,45-46H,3-10,12,15,19,22-23,25,27-29,31,33-40H2,1-2H3,(H,49,50)/b13-11-,16-14-,18-17-,21-20-,26-24-,32-30-/t41-,42+/m0/s1	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	C44H75O10P	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(9Z)-hexadec-9-enoyloxy]propoxy]phosphinic acid	1-Palmitoleoyl-2-osbondoyl-sn-glycero-3-phosphoglycerol	GPG(16:1n7/22:5n6)	1-(9Z-Hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	795.036	GPG(16:1w7/22:5w6)	1-(9Z-Hexadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	Phosphatidylglycerol(38:6)	PG(38:6)	Phosphatidylglycerol(16:1/22:5)	Phosphatidylglycerol(16:1w7/22:5w6)	PG(16:1w7/22:5w6)	Phosphatidylglycerol(16:1n7/22:5n6)		chebi:17517		hmdb	HMDB10597;	;pmid	20671299;	;formula	C44H75O10P
chebi:93979				5-[3-(dimethylamino)propylamino]-2-(2-fluorophenyl)-4-oxazolecarbonitrile		288.321	RLBOQRXRJCUCHJ-UHFFFAOYSA-N	CN(C)CCCNC1=C(N=C(O1)C2=CC=CC=C2F)C#N	InChI=1S/C15H17FN4O/c1-20(2)9-5-8-18-15-13(10-17)19-14(21-15)11-6-3-4-7-12(11)16/h3-4,6-7,18H,5,8-9H2,1-2H3	C15H17FN4O				lincs	LSM-4564;	;formula	C15H17FN4O
chebi:93037				3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione		RBQOQRRFDPXAGN-UHFFFAOYSA-N	CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=O)C	InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3	306.361	C15H22N4O3				lincs	LSM-3315;	;formula	C15H22N4O3
chebi:2756				anthracene-1,8,9-triol		anthracene-1,8,9-triol	Anthralin	Oc1cccc2cc3cccc(O)c3c(O)c12	C14H10O3	226.22740	YUTJCNNFTOIOGT-UHFFFAOYSA-N	1,8,9-anthratriol	InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-7,15-17H	1,8-dihydroxyanthranol	1,8,9-trihydroxyanthracene	1,8-dihydroxy-9-anthranol		chebi:37505		beilstein	1976792;	;kegg	C06831;	;formula	C14H10O3;	;cas	480-22-8;	;reaxys	1976792;	;pmid	25653027
chebi:36040				icosa-6,8,11,14-tetraenoic acid		icosa-6,8,11,14-tetraenoic acid	DWPVTYBWOACIHU-UHFFFAOYSA-N	eicosa-6,8,11,14-tetraenoic acids	C18:4, n-6,9,12,14	icosa-6,8,11,14-tetraenoic acids	eicosa-6,8,11,14-tetraenoic acid	[H]C(CC=C([H])CC=C([H])C=C([H])CCCCC(O)=O)=CCCCCC	6,8,11,14-18:4	304.46688	C20H32O2	InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-15H,2-5,8,11,16-19H2,1H3,(H,21,22)	6,8,11,14-icosatetraenoic acids	6,8,11,14-icosatetraenoic acid	6,8,11,14-eicosatetraenoic acid	6,8,11,14-eicosatetraenoic acids		chebi:36033		formula	C20H32O2
chebi:120909				1-[4-[(2-amino-5-thiazolyl)methyl]phenyl]ethanone		CC(=O)C1=CC=C(C=C1)CC2=CN=C(S2)N	C12H12N2OS	QILUUSGYHLELNJ-UHFFFAOYSA-N	232.303	InChI=1S/C12H12N2OS/c1-8(15)10-4-2-9(3-5-10)6-11-7-14-12(13)16-11/h2-5,7H,6H2,1H3,(H2,13,14)		chebi:76224		lincs	LSM-32352;	;formula	C12H12N2OS
chebi:118441				1-(2,5-difluorophenyl)-3-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]urea		InChI=1S/C22H27F2N3O5S/c1-14-3-2-4-17(11-14)33(30,31)27-19-8-6-16(32-21(19)13-28)9-10-25-22(29)26-20-12-15(23)5-7-18(20)24/h2-5,7,11-12,16,19,21,27-28H,6,8-10,13H2,1H3,(H2,25,26,29)/t16-,19-,21-/m0/s1	CC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCNC(=O)NC3=C(C=CC(=C3)F)F	GELVUGAWQDMXAC-LRQRDZAKSA-N	C22H27F2N3O5S	483.531				lincs	LSM-29890;	;formula	C22H27F2N3O5S
chebi:22645				arenecarboxamide		arenecarboxamides		chebi:29347		formula	
chebi:52280				isopimara-7,15-diene		272.46810	C20H32	[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])C(C)(C)CCC[C@]21C)C=C	VCOVNILQQQZROK-QGZVKYPTSA-N	(13S)-pimara-7,15-diene	InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17-,19-,20+/m0/s1	isopimara-7,15-diene				beilstein	2108590;	;kegg	C18211;	;formula	C20H32
chebi:49271				(5xi,7xi,10xi)-eudesma-4(14),11-diene		YOVSPTNQHMDJAG-UHFFFAOYSA-N	InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3	CC(=C)C1CCC2(C)CCCC(=C)C2C1	(5xi,7xi,10xi)-eudesma-4(14),11-diene	4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene	7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene	C15H24	204.35106				beilstein	2044559;	;cas	19069-44-4;	;formula	C15H24
chebi:74693				trans-2-tetracosenoyl-CoA(4-)		1112.10800	C45H76N7O17P3S	UVJKZCSQLMWPMV-LQJAWXTISA-J	(E)-2-tetracosenoyl-CoA(4-)	CCCCCCCCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h24-25,32-34,38-40,44,55-56H,4-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b25-24+/t34-,38-,39-,40+,44-/m1/s1	(2E)-tetracosenoyl-CoA	trans-2-tetracosenoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-tetracos-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	(E)-2-tetracosenoyl-coenzyme A(4-)		chebi:58856		formula	C45H76N7O17P3S
chebi:95573				2-fluoro-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@@H]1CN(C)C(=O)C3=CC=CC=C3F)[C@@H](C)CO	InChI=1S/C26H31FN2O6S/c1-18-15-29(19(2)17-30)36(32,33)25-12-11-20(8-7-13-34-4)14-23(25)35-24(18)16-28(3)26(31)21-9-5-6-10-22(21)27/h5-6,9-12,14,18-19,24,30H,13,15-17H2,1-4H3/t18-,19-,24+/m0/s1	KBQBGAWQEUXRRY-AXHZCLLHSA-N	C26H31FN2O6S	518.600				lincs	LSM-6952;	;formula	C26H31FN2O6S
chebi:88095				N-hexanoylphytosphingosine		N-hexanoyl-4-hydroxysphinganine	415.651	C24H49NO4	N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide	N-(hexanoyl)-4-hydroxysphinganine	C(CCCCCCCCCC)CCC[C@H]([C@@H](O)[C@@H](NC(CCCCC)=O)CO)O	DAAZGMWCIAIMCL-ZDXQCDESSA-N	Cer(t18:0/6:0)	InChI=1S/C24H49NO4/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-22(27)24(29)21(20-26)25-23(28)19-16-6-4-2/h21-22,24,26-27,29H,3-20H2,1-2H3,(H,25,28)/t21-,22+,24-/m0/s1		chebi:84403		pmid	16269826;	;formula	C24H49NO4;	;reaxys	10777625
chebi:29125		chebi:13856	chebi:2844		arsenate(3-)		138.91920	Arsenate	[O-][As]([O-])([O-])=O	tetraoxidoarsenate(3-)	DJHGAFSJWGLOIV-UHFFFAOYSA-K	arsenate	InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-3	AsO4(3-)	Arsenate ion	[AsO4](3-)	arsorate	AsO4	tetraoxoarsenate(V)	ARSENATE	tetraoxoarsenate(3-)		chebi:22629		um-bbd_compid	c0540;	;pdbechem	ART;	;kegg	C11215;	;formula	AsO4;	;gmelin	2291;	;cas	15584-04-0;	;metacyc	ARSENATE;	;reaxys	3661213
chebi:39473				alpha-D,alpha-D-digalacturonate		InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-/m0/s1	O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O	C12H16O13	IGSYEZFZPOZFNC-MMGXBETBSA-L	368.24764		chebi:28737		formula	C12H16O13
chebi:83168				acrivastine		acrivastina	acrivastinum	BW 825C	(2E)-3-{6-[(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridin-2-yl}acrylic acid	PWACSDKDOHSSQD-IUTFFREVSA-N	BW A825C	C22H24N2O2	(E)-6-((E)-3-(1-Pyrrolidinyl)-1-p-tolylpropenyl)-2-pyridineacrylic acid	348.43820	acrivastine	Cc1ccc(cc1)C(=C/CN1CCCC1)\\c1cccc(\\C=C\\C(O)=O)n1	InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+		chebi:79020		wikipedia	Acrivastine;	;kegg	D02760;	;formula	C22H24N2O2;	;cas	87848-99-5;	;pmid	18968530	2570000	23047471	1715267	2574054	8630717	2906886	2859204	1970907	2570003	7860231	22936420	6149965	2569998	24813276	2901993	1355745	2569999	2570001;	;reaxys	6739893
chebi:118162				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]-4-methoxybenzenesulfonamide		BQBXUVFZTSPBJE-HQRMLTQVSA-N	438.543	C20H30N4O5S	InChI=1S/C20H30N4O5S/c1-14(2)19-12-24(23-21-19)11-10-16-6-9-18(20(13-25)29-16)22-30(26,27)17-7-4-15(28-3)5-8-17/h4-5,7-8,12,14,16,18,20,22,25H,6,9-11,13H2,1-3H3/t16-,18+,20-/m0/s1	CC(C)C1=CN(N=N1)CC[C@@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)OC				lincs	LSM-29611;	;formula	C20H30N4O5S
chebi:68112				2-(4-hydroxybenzyl)quinazolin-4(3H)-one		MVWHKEGFSBSUSY-UHFFFAOYSA-N	InChI=1S/C15H12N2O2/c18-11-7-5-10(6-8-11)9-14-16-13-4-2-1-3-12(13)15(19)17-14/h1-8,18H,9H2,(H,16,17,19)	252.26800	Oc1ccc(Cc2nc3ccccc3c(=O)[nH]2)cc1	C15H12N2O2	2-(4-hydroxybenzyl)quinazolin-4(3H)-one				pmid	21158423	21495659;	;formula	C15H12N2O2;	;reaxys	21218490
chebi:110177				2-(3,5-dioxo-4-phenyl-2-oxolanylidene)-2-phenylacetic acid methyl ester		JOFTYVPERBCMPJ-UHFFFAOYSA-N	InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,14H,1H3	COC(=O)C(=C1C(=O)C(C(=O)O1)C2=CC=CC=C2)C3=CC=CC=C3	322.312	C19H14O5				lincs	LSM-21616;	;formula	C19H14O5
chebi:97378				2-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H36N4O5/c1-18-13-30(14-21-8-6-7-11-27-21)19(2)16-35-23-10-9-20(28-25(31)17-33-4)12-22(23)26(32)29(3)15-24(18)34-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,28,31)/t18-,19-,24+/m0/s1	484.589	C26H36N4O5	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3	FQDNKYOBJJPTQR-AXHZCLLHSA-N		chebi:24995		lincs	LSM-8757;	;formula	C26H36N4O5
chebi:53714				poly(L-isocyanolalanyl-L-alanine methyl ester) macromolecule		(C8H12N2O3)n	LL-PIAA	poly(L-isocyanolalanyl-L-alanine methyl ester)		chebi:53707		formula	(C8H12N2O3)n
chebi:95411				1-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		InChI=1S/C35H47N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,41H,8-10,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26+,27+,33+/m1/s1	C35H47N5O5	617.780	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	LMYACBAJSFEPOG-XJVVAVADSA-N		chebi:24995		lincs	LSM-6790;	;formula	C35H47N5O5
chebi:52568				alk-1-enyl-2-lyso-glycerophosphate		C5H8O6PR3	OC(CO\\C([*])=C(\\[*])[*])COP(O)(O)=O	195.08720	alk-1-enyl-2-lyso-glycerophosphates		chebi:37739	chebi:76170		formula	C5H8O6PR3
chebi:128448				(2S)-2-[(4R,5R)-5-[(dimethylamino)methyl]-8-[2-(3-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		472.599	C25H32N2O5S	InChI=1S/C25H32N2O5S/c1-18-15-27(19(2)17-28)33(29,30)25-12-11-21(14-23(25)32-24(18)16-26(3)4)10-9-20-7-6-8-22(13-20)31-5/h6-8,11-14,18-19,24,28H,15-17H2,1-5H3/t18-,19+,24+/m1/s1	NGSVTCXVDNQXPV-IMWIBFENSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC(=CC=C3)OC)O[C@H]1CN(C)C)[C@@H](C)CO		chebi:51683		lincs	LSM-40003;	;formula	C25H32N2O5S
chebi:78029				toralactone		C15H12O5	9,10-dihydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromen-1-one	9,10-Dihydroxy-7-methoxy-3-methyl-1H-naphtho(2,3-c)pyran-1-one	InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h3-6,16-17H,1-2H3	WEHXAEGTVPWKDY-UHFFFAOYSA-N	272.25280	COc1cc(O)c2c(O)c3c(cc(C)oc3=O)cc2c1		chebi:35618	chebi:25000		kegg	C17673;	;hmdb	HMDB38549;	;formula	C15H12O5;	;cas	41743-74-2;	;patent	WO0160390	EP1256350	US2004044067;	;reaxys	5758274;	;pmid	23845556	4737581
chebi:123597				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]acetamide		CC(C)NC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CC(=O)NC2CC3=CC=CC=C3C2	389.489	VEDLKNWKQGCWOE-QYZOEREBSA-N	InChI=1S/C21H31N3O4/c1-13(2)22-21(27)24-18-8-7-17(28-19(18)12-25)11-20(26)23-16-9-14-5-3-4-6-15(14)10-16/h3-6,13,16-19,25H,7-12H2,1-2H3,(H,23,26)(H2,22,24,27)/t17-,18+,19+/m1/s1	C21H31N3O4				lincs	LSM-35039;	;formula	C21H31N3O4
chebi:100558				1-[(2S,3S)-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]urea		InChI=1S/C25H34FN3O5/c1-17(12-29(18(2)15-30)25(31)27-21-8-6-20(26)7-9-21)24(32-4)14-28(3)13-19-5-10-22-23(11-19)34-16-33-22/h5-11,17-18,24,30H,12-16H2,1-4H3,(H,27,31)/t17-,18-,24+/m0/s1	C[C@@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)CC2=CC3=C(C=C2)OCO3)OC	DMFJOGMIMQDBLX-LLJLJFOGSA-N	475.554	C25H34FN3O5				lincs	LSM-11932;	;formula	C25H34FN3O5
chebi:103878				2-[3-[(2-chlorophenyl)methyl]-2-imino-1-benzimidazolyl]-1-(4-nitrophenyl)ethanone		UIVWGIHEWXLCLW-UHFFFAOYSA-N	InChI=1S/C22H17ClN4O3/c23-18-6-2-1-5-16(18)13-25-19-7-3-4-8-20(19)26(22(25)24)14-21(28)15-9-11-17(12-10-15)27(29)30/h1-12,24H,13-14H2	C22H17ClN4O3	420.849	C1=CC=C(C(=C1)CN2C3=CC=CC=C3N(C2=N)CC(=O)C4=CC=C(C=C4)[N+](=O)[O-])Cl		chebi:76224		lincs	LSM-15231;	;formula	C22H17ClN4O3
chebi:125329				5-[(3,4-dichlorophenoxy)methyl]-N-(4-methyl-2-thiazolyl)-2-furancarboxamide		C16H12Cl2N2O3S	383.251	InChI=1S/C16H12Cl2N2O3S/c1-9-8-24-16(19-9)20-15(21)14-5-3-11(23-14)7-22-10-2-4-12(17)13(18)6-10/h2-6,8H,7H2,1H3,(H,19,20,21)	CC1=CSC(=N1)NC(=O)C2=CC=C(O2)COC3=CC(=C(C=C3)Cl)Cl	GLFBLSUENFRANO-UHFFFAOYSA-N		chebi:23697		lincs	LSM-36801;	;formula	C16H12Cl2N2O3S
chebi:107192				N-[(2-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide		C1CCC2=C(C1)C(=CS2)C(=O)NN=CC3=CC=CC=C3F	MEXLFAAMHFFHKW-UHFFFAOYSA-N	InChI=1S/C16H15FN2OS/c17-14-7-3-1-5-11(14)9-18-19-16(20)13-10-21-15-8-4-2-6-12(13)15/h1,3,5,7,9-10H,2,4,6,8H2,(H,19,20)	C16H15FN2OS	302.368				lincs	LSM-18546;	;formula	C16H15FN2OS
chebi:59364				2,4-di-O-methyl-alpha-L-fucopyranose		2,4-di-O-methyl-alpha-L-fucose	192.20960	6-deoxy-2,4-di-O-methyl-alpha-L-galactopyranose	InChI=1S/C8H16O5/c1-4-6(11-2)5(9)7(12-3)8(10)13-4/h4-10H,1-3H3/t4-,5+,6+,7-,8+/m0/s1	C8H16O5	CO[C@@H]1[C@H](C)O[C@@H](O)[C@@H](OC)[C@@H]1O	2,4-di-O-methyl-alpha-L-fucopyranose	DEZVZPAUENCSBH-FMGWEMOISA-N	GPL-26 terminal monosaccharide				beilstein	5730196;	;pmid	1284113;	;formula	C8H16O5
chebi:87367				alizarin cyanin BBS		anthracene blue SWX	disodium 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate	508.29900	[Na+].[Na+].Oc1c(O)c(c(O)c2C(=O)c3c(O)c(O)c(c(O)c3C(=O)c12)S([O-])(=O)=O)S([O-])(=O)=O	mordant blue 23	C14H6Na2O14S2	MACGOVWEZWQBMW-UHFFFAOYSA-L	C.I. 58610	InChI=1S/C14H8O14S2.2Na/c15-5-1-3(9(19)13(29(23,24)25)11(21)7(1)17)6(16)2-4(5)10(20)14(30(26,27)28)12(22)8(2)18;;/h17-22H,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2				formula	C14H6Na2O14S2
chebi:70385				Ludongnin F		[H][C@@]12CC[C@@]3([H])[C@@]4(CCC[C@@]5(C)CO[C@@H](OC)[C@@]45[H])COC(=O)[C@]3(C1)C(=O)[C@@H]2C	362.45990	C21H30O5	InChI=1S/C21H30O5/c1-12-13-5-6-14-20(11-26-18(23)21(14,9-13)16(12)22)8-4-7-19(2)10-25-17(24-3)15(19)20/h12-15,17H,4-11H2,1-3H3/t12-,13-,14+,15-,17-,19+,20-,21+/m1/s1	YPVJSAYFTDREBJ-YHDMYULQSA-N	(1'S,3R,3aR,4R,6'S,7aR,9'R,10'R)-3-Methoxy-7a,10'-dimethylhexahydro-1H,11'H-spiro[2-benzofuran-4',5'-[3]oxatricyclo[7.2.1.0(1,6)]dodecane]-2',11'-dione		chebi:18946		pmid	20949916;	;formula	C21H30O5
chebi:115742				2-quinolinecarboxylic acid (4-nitrophenyl) ester		294.262	ASTICKBBDNPFLV-UHFFFAOYSA-N	C1=CC=C2C(=C1)C=CC(=N2)C(=O)OC3=CC=C(C=C3)[N+](=O)[O-]	InChI=1S/C16H10N2O4/c19-16(22-13-8-6-12(7-9-13)18(20)21)15-10-5-11-3-1-2-4-14(11)17-15/h1-10H	C16H10N2O4				lincs	LSM-27199;	;formula	C16H10N2O4
chebi:89548				PC(18:3(6Z,9Z,12Z)/18:0)		PC(18:3n6/18:0)	Lecithin	C44H82NO8P	PC(36:3)	GPCho(18:3/18:0)	PC(18:3/18:0)	784.099	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(18:3n6/18:0)	GPCho(18:3n6/18:0)	Phosphatidylcholine(36:3)	GPCho(36:3)	1-g-Linolenoyl-2-stearoyl-sn-glycero-3-phosphocholine	PC aa C36:3	PC(18:3w6/18:0)	GPCho(18:3w6/18:0)	Phosphatidylcholine(18:3/18:0)	Phosphatidylcholine(18:3w6/18:0)	1-gamma-Linolenoyl-2-stearoyl-sn-glycero-3-phosphocholine	HOOCTPAZCNJQPX-OJKLBMRPSA-N	InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,26,28,42H,6-13,15,17-19,21,23-25,27,29-41H2,1-5H3/b16-14-,22-20-,28-26-/t42-/m1/s1	trimethyl(2-{[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08168;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H82NO8P;	;pmid	24023812
chebi:115783				(4R,7R,8R)-14-(ethylsulfonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		YMYKUEFQMUUFAJ-LZJOCLMNSA-N	C23H38N4O6S	InChI=1S/C23H38N4O6S/c1-7-11-24-23(29)27-13-16(3)21(32-6)14-26(5)22(28)19-12-18(25-34(30,31)8-2)9-10-20(19)33-15-17(27)4/h9-10,12,16-17,21,25H,7-8,11,13-15H2,1-6H3,(H,24,29)/t16-,17-,21+/m1/s1	CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@H]1C)C)OC)C	498.638		chebi:24995		lincs	LSM-27240;	;formula	C23H38N4O6S
chebi:67560				paraminabeolide A		InChI=1S/C28H36O4/c1-16-13-25(32-26(31)17(16)2)18(3)22-7-8-24-21-6-5-19-14-20(30)9-11-27(19,4)23(21)10-12-28(22,24)15-29/h9,11,14-15,18,21-25H,5-8,10,12-13H2,1-4H3/t18-,21+,22+,23-,24-,25+,27-,28-/m0/s1	TXZGYZBGLCFIQO-JFDBTBFLSA-N	(22R)-3,26-dioxo-22,26-epoxyergosta-1,4,24-trien-18-al	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C=O)[C@H]1CC(C)=C(C)C(=O)O1	436.58300	C28H36O4		chebi:131565	chebi:18946	chebi:77166	chebi:74716		reaxys	21534301;	;formula	C28H36O4;	;pmid	21425785
chebi:62048				haloacyl-CoA		haloacyl-coenzyme A	haloacyl-coenzyme As	halo-acyl-coenzyme As	halo-acyl-coenzyme A	halo-acyl-CoAs	haloacyl-CoAs	halo-acyl-CoA		chebi:17984		pmid	8470910
chebi:87820				17-phenyl-18,19,20-trinor-prostaglandin E2		InChI=1S/C23H30O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,18-20,22,24,26H,2,7,10-13,16H2,(H,27,28)/b6-1-,15-14+/t18-,19+,20+,22+/m0/s1	17-phenyltrinor-prostaglandin E2	17-phenyl-omega-trinor-prostaglandin E2	386.482	FOBVMYJQWZOGGJ-XYRJXBATSA-N	O[C@H]1[C@@H]([C@@H](C/C=C\\CCCC(=O)O)C(C1)=O)/C=C/[C@@H](O)CCC2=CC=CC=C2	CL 116147	C23H30O5	(5Z)-7-{(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]-5-oxocyclopentyl}hept-5-enoic acid	17-phenyltrinor-PGE2	17-phenyl-18,19,20-trinor-PGE2	17-phenyl-omega-trinor-PGE2		chebi:36132	chebi:35681	chebi:26347	chebi:35868	chebi:55380	chebi:35871		reaxys	5770145;	;formula	C23H30O5;	;pmid	9504958	7874513
chebi:9237				Spirasine I		CC1=C[C@]23CC(=O)[C@H]4[C@]56CCC[C@@]4(C)C4OCCN4[C@@H]5C2C[C@H]1C[C@]36O	355.471	BDYVYNKEWLPLCY-SRCHUMBQSA-N	C22H29NO3	Spirasine I	InChI=1S/C22H29NO3/c1-12-9-20-11-15(24)16-19(2)4-3-5-21(16)17(23-6-7-26-18(19)23)14(20)8-13(12)10-22(20,21)25/h9,13-14,16-18,25H,3-8,10-11H2,1-2H3/t13-,14?,16+,17+,18?,19+,20-,21+,22-/m0/s1				cas	106777-13-3;	;kegg	C08710;	;knapsack	C00001666;	;formula	C22H29NO3
chebi:68158				(+)-(7'S,8S,8'S)-3',4,4'-trihydroxy-5-methoxy-2,7'-cyclolignan		InChI=1S/C19H22O4/c1-10-6-13-8-18(23-3)17(22)9-14(13)19(11(10)2)12-4-5-15(20)16(21)7-12/h4-5,7-11,19-22H,6H2,1-3H3/t10-,11-,19-/m0/s1	314.37560	C19H22O4	GSOJAKKBDGPDIS-ADWYPQAOSA-N	4-[(1S,2S,3S)-7-hydroxy-6-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]benzene-1,2-diol	COc1cc2C[C@H](C)[C@H](C)[C@@H](c3ccc(O)c(O)c3)c2cc1O		chebi:25235		reaxys	21646972;	;formula	C19H22O4;	;pmid	21627109
chebi:92629				(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide		InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1	C21H27N3O2	KPJZHOPZRAFDTN-ZRGWGRIASA-N	353.459	CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C				lincs	LSM-2786;	;formula	C21H27N3O2
chebi:121170				2-[4-chloro-5-(cyclopentylsulfamoyl)-2-methylphenoxy]-N-cyclohexylacetamide		CUVVFMKRBFEJHR-UHFFFAOYSA-N	InChI=1S/C20H29ClN2O4S/c1-14-11-17(21)19(28(25,26)23-16-9-5-6-10-16)12-18(14)27-13-20(24)22-15-7-3-2-4-8-15/h11-12,15-16,23H,2-10,13H2,1H3,(H,22,24)	C20H29ClN2O4S	428.975	CC1=CC(=C(C=C1OCC(=O)NC2CCCCC2)S(=O)(=O)NC3CCCC3)Cl		chebi:35358		lincs	LSM-32613;	;formula	C20H29ClN2O4S
chebi:94013				5,6-dimethyl-2-[2-(1-pyrrolidinyl)ethylthio]-1H-benzimidazole		C15H21N3S	YMAARERCUMHOKE-UHFFFAOYSA-N	275.414	CC1=CC2=C(C=C1C)N=C(N2)SCCN3CCCC3	InChI=1S/C15H21N3S/c1-11-9-13-14(10-12(11)2)17-15(16-13)19-8-7-18-5-3-4-6-18/h9-10H,3-8H2,1-2H3,(H,16,17)				lincs	LSM-4602;	;formula	C15H21N3S
chebi:112778				4-methoxy-N-(4-methyl-5-oxo-2-[1]benzopyrano[4,3-b]pyridinyl)benzamide		C21H16N2O4	360.364	CC1=CC(=NC2=C1C(=O)OC3=CC=CC=C32)NC(=O)C4=CC=C(C=C4)OC	InChI=1S/C21H16N2O4/c1-12-11-17(23-20(24)13-7-9-14(26-2)10-8-13)22-19-15-5-3-4-6-16(15)27-21(25)18(12)19/h3-11H,1-2H3,(H,22,23,24)	GZJBSCBHENRIDX-UHFFFAOYSA-N				lincs	LSM-24188;	;formula	C21H16N2O4
chebi:15570		chebi:41877	chebi:41848	chebi:20893	chebi:4087	chebi:41798	chebi:41756	chebi:12899	chebi:10840		D-alanine		D-Ala	D-alanine	(2R)-2-aminopropanoic acid	(R)-alanine	D-Alanin	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1	D-alpha-alanine	D-Alanine	(R)-2-aminopropanoic acid	C3H7NO2	C[C@@H](N)C(O)=O	QNAYBMKLOCPYGJ-UWTATZPHSA-N	D-2-Aminopropionic acid	DAL	89.09322	D-alpha-aminopropionic acid		chebi:16733	chebi:16449		pdbechem	DAL;	;kegg	C00133;	;formula	C3H7NO2;	;beilstein	1720249;	;metacyc	D-ALANINE;	;ecmdb	ECMDB01310;	;pmid	22313760	22123251	1450921	22075031	10977898	3275662	22005737;	;cas	338-69-2;	;hmdb	HMDB01310;	;ymdb	YMDB00993;	;gmelin	82157;	;drugbank	DB01786;	;knapsack	C00019654;	;reaxys	1720249
chebi:96328				(2R,3R)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C27H34FN3O4	HVXCQDGXUZNQFT-IMWIBFENSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)(C)O)O[C@H]1CN(C)CC3=CC(=CC=C3)F)[C@@H](C)CO	InChI=1S/C27H34FN3O4/c1-18-14-31(19(2)17-32)26(33)23-12-20(9-10-27(3,4)34)13-29-25(23)35-24(18)16-30(5)15-21-7-6-8-22(28)11-21/h6-8,11-13,18-19,24,32,34H,14-17H2,1-5H3/t18-,19+,24+/m1/s1	483.576				lincs	LSM-7707;	;formula	C27H34FN3O4
chebi:103417				1-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		C33H49N5O6	InChI=1S/C33H49N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,39H,10-12,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24+,25-,30+/m0/s1	GBDHSNMZLIRBLK-YDXRHMNESA-N	611.773	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3		chebi:24995		lincs	LSM-14761;	;formula	C33H49N5O6
chebi:132233				1-phenylpropan-2-amine		KWTSXDURSIMDCE-UHFFFAOYSA-N	135.207	C=1(C=CC=CC1)CC(C)N	InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3	C9H13N	1-phenylpropan-2-amine		chebi:32877		formula	C9H13N
chebi:83852				N-tetracosadienoylsphingosine-1-phosphocholine		C24:2 Sphingomyelin	N-(tetracosadienoyl)-sphing-4-enine-1-phosphocholine	C47H91N2O6P	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	SM (d18:1/24:2)	811.2090		chebi:72535	chebi:17636		formula	C47H91N2O6P
chebi:80013				teicoplanin A3		Teichomycin A3	C66H57Cl2N8O23	1401.10500	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(Oc6cc3cc(Oc3ccc1cc3Cl)c6O)c(Cl)c5)NC(=O)[C@H](N)c1ccc(O)c(Oc3cc(O)cc4c3)c1)c1ccc(O)c(c1)-c1c(O[*])cc(O)cc1[C@H](NC2=O)C(O)=O				kegg	C15669;	;formula	C66H57Cl2N8O23
chebi:59199				calcium acetate monohydrate		XQKKWWCELHKGKB-UHFFFAOYSA-L	O.[Ca++].CC([O-])=O.CC([O-])=O	calcium diacetate monohydrate	C4H8CaO5	InChI=1S/2C2H4O2.Ca.H2O/c2*1-2(3)4;;/h2*1H3,(H,3,4);;1H2/q;;+2;/p-2	Ca(OAc)2.H2O	176.18100	calcium acetate	calcium acetate hydrate (1:2:1)	calcium acetate--water (1/1)				cas	5743-26-0;	;drugbank	DB00258;	;kegg	D02257;	;gmelin	44753;	;formula	C4H8CaO5
chebi:122404				2-[(2R,5S,6R)-5-[[2-(dimethylamino)-1-oxoethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(4-methoxyphenyl)methyl]acetamide		InChI=1S/C20H31N3O5/c1-23(2)12-20(26)22-17-9-8-16(28-18(17)13-24)10-19(25)21-11-14-4-6-15(27-3)7-5-14/h4-7,16-18,24H,8-13H2,1-3H3,(H,21,25)(H,22,26)/t16-,17+,18+/m1/s1	393.478	C20H31N3O5	AFXALTHXBUYGQN-SQNIBIBYSA-N	CN(C)CC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CC(=O)NCC2=CC=C(C=C2)OC		chebi:22475		lincs	LSM-33847;	;formula	C20H31N3O5
chebi:98427				N-[(1S,3R,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C1CN(CC2=CC=CC=C21)C(=O)C[C@H]3C[C@H]4[C@@H]([C@@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)C6=CC7=C(C=C6)OCO7	C31H30N2O7	DMKXNQOLMYQXCN-CVKAHQGVSA-N	542.580	InChI=1S/C31H30N2O7/c34-16-28-30-24(13-22(39-28)14-29(35)33-10-9-18-3-1-2-4-20(18)15-33)23-12-21(6-8-25(23)40-30)32-31(36)19-5-7-26-27(11-19)38-17-37-26/h1-8,11-12,22,24,28,30,34H,9-10,13-17H2,(H,32,36)/t22-,24-,28+,30+/m1/s1				lincs	LSM-9806;	;formula	C31H30N2O7
chebi:124000				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea		C32H37F3N4O5	JRHQODKPGBTKIY-LRZFZUCMSA-N	614.656	InChI=1S/C32H37F3N4O5/c1-20-16-39(21(2)19-40)30(41)27-15-25(37-31(42)36-24-9-12-26(43-4)13-10-24)11-14-28(27)44-29(20)18-38(3)17-22-5-7-23(8-6-22)32(33,34)35/h5-15,20-21,29,40H,16-19H2,1-4H3,(H2,36,37,42)/t20-,21-,29+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-35442;	;formula	C32H37F3N4O5
chebi:131136				LSM-42684		C[C@@H]1C(=O)N(CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	415.484	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)10-9-16-6-8-19(28-4)20(30-16)13-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16-,19+,20-/m1/s1	QGQQBUILFZGYME-BXIUTXANSA-N	C22H29N3O5		chebi:24995		lincs	LSM-42684;	;formula	C22H29N3O5
chebi:72692				polyunsaturated fatty aldehyde		polyunsaturated fatty aldehydes		chebi:35746		
chebi:103368				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		ZCWFLIQXFDCFQH-UJFVLINRSA-N	C34H45N5O5	InChI=1S/C34H45N5O5/c1-24-20-39(25(2)23-40)34(42)30-19-29(37-33(41)28-12-16-36-17-13-28)8-9-31(30)44-26(3)7-5-6-18-43-32(24)22-38(4)21-27-10-14-35-15-11-27/h8-17,19,24-26,32,40H,5-7,18,20-23H2,1-4H3,(H,37,41)/t24-,25+,26+,32+/m1/s1	603.753	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-14712;	;formula	C34H45N5O5
chebi:120401				1-[(2-fluorophenyl)methyl]-4-pyrazolamine		InChI=1S/C10H10FN3/c11-10-4-2-1-3-8(10)6-14-7-9(12)5-13-14/h1-5,7H,6,12H2	C1=CC=C(C(=C1)CN2C=C(C=N2)N)F	C10H10FN3	191.205	MOBHPISBSWMGDW-UHFFFAOYSA-N				lincs	LSM-31844;	;formula	C10H10FN3
chebi:110272				2-[(1R,3R,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		InChI=1S/C27H32ClN3O5/c28-17-7-5-16(6-8-17)14-29-25(33)13-20-12-22-21-11-19(31-27(34)30-18-3-1-2-4-18)9-10-23(21)36-26(22)24(15-32)35-20/h5-11,18,20,22,24,26,32H,1-4,12-15H2,(H,29,33)(H2,30,31,34)/t20-,22-,24-,26+/m1/s1	C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	APWJOJJCKFYHHM-DFICYWPVSA-N	C27H32ClN3O5	514.014				lincs	LSM-21721;	;formula	C27H32ClN3O5
chebi:2506				afrormosin		COc1ccc(cc1)-c1coc2cc(O)c(OC)cc2c1=O	7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one	KJGPBYUQZLUKLL-UHFFFAOYSA-N	298.29010	InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3	C17H14O5		chebi:38756	chebi:55465		kegg	C10199;	;formula	C17H14O5;	;lipid_maps_instance	LMPK12050100;	;cas	550-79-8;	;reaxys	1293036;	;knapsack	C00002507
chebi:48323				5-(2-hydroxyethyl)isolongifol-4-ene		2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-5-yl)ethanol	248.40362	FGNGZCVKAOROFW-PYCCJBKGSA-N	C17H28O	InChI=1S/C17H28O/c1-15(2)8-5-12(7-10-18)14-16(3,4)13-6-9-17(14,15)11-13/h5,13-14,18H,6-11H2,1-4H3/t13-,14?,17-/m0/s1	CC1(C)CC=C(CCO)C2C(C)(C)[C@H]3CC[C@@]12C3				patent	WO2007030963;	;formula	C17H28O
chebi:2742				Annolobine		LTSPCGWFQLHECP-CYBMUJFWSA-N	Annolobine	C17H15NO3	InChI=1S/C17H15NO3/c19-11-1-2-12-10(5-11)6-13-15-9(3-4-18-13)7-14-17(16(12)15)21-8-20-14/h1-2,5,7,13,18-19H,3-4,6,8H2/t13-/m1/s1	Anolobine	Oc1ccc-2c(C[C@H]3NCCc4cc5OCOc5c-2c34)c1	281.307				cas	641-17-8;	;kegg	C09338;	;knapsack	C00001806;	;formula	C17H15NO3
chebi:57536				(7R)-7-(5-carboxy-5-oxopentanamido)cephalosporanate(2-)		[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC(=O)C([O-])=O)C([O-])=O	(7R)-7-(5-carboxy-5-oxopentanamido)deacetylcephalosporanate	InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/p-2/t11-,14-/m1/s1	(6R,7R)-3-(acetoxymethyl)-7-[(5-carboxylato-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	UKRMDFPJXIVYCZ-BXUZGUMPSA-L	412.37100	(7R)-7-(5-carboxylato-5-oxopentanamido)cephalosporanate dianion	C16H16N2O9S		chebi:28965	chebi:52440		formula	C16H16N2O9S
chebi:17596		chebi:5927	chebi:24841	chebi:14456	chebi:44407		inosine		InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1	i	9-beta-D-ribofuranosylhypoxanthine	Inosine	inosina	INOSINE	9-beta-D-ribofuranosyl-9H-purin-6-ol	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12	inosinum	Inosin	inosine	hypoxanthine D-riboside	(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-hydroxy-9H-purin-9-yl)tetrahydrofuran-3,4-diol	268.22610	C10H12N4O5	9-(beta-D-ribofuranosyl)-9H-purin-6-ol	UGQMRVRMYYASKQ-KQYNXXCUSA-N	hypoxanthosine		chebi:24844		wikipedia	Inosine;	;pdbechem	NOS;	;kegg	C00294	D00054;	;formula	C10H12N4O5;	;beilstein	624889;	;metacyc	INOSINE;	;ecmdb	ECMDB00195;	;reaxys	624889;	;cas	58-63-9;	;hmdb	HMDB00195;	;ymdb	YMDB00510;	;gmelin	489332;	;knapsack	C00019692;	;pmid	22770225
chebi:102955				N-[(2S,4aR,12aR)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide		OWLQYYZEQLHDAT-ZEYPLWLESA-N	CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@H](O4)CC(=O)NC5CCCC5)N(C3=O)C	C26H32N4O6	InChI=1S/C26H32N4O6/c1-15-11-20(29-36-15)25(32)28-17-7-10-22-19(12-17)26(33)30(2)21-9-8-18(35-23(21)14-34-22)13-24(31)27-16-5-3-4-6-16/h7,10-12,16,18,21,23H,3-6,8-9,13-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,21+,23-/m0/s1	496.556				lincs	LSM-14301;	;formula	C26H32N4O6
chebi:115130				1-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C	CIVNAWRIQAGZDO-LLJLJFOGSA-N	InChI=1S/C26H34N4O5/c1-17-14-30(19(3)31)18(2)16-35-23-12-11-21(28-26(33)27-20-9-7-6-8-10-20)13-22(23)25(32)29(4)15-24(17)34-5/h6-13,17-18,24H,14-16H2,1-5H3,(H2,27,28,33)/t17-,18-,24+/m0/s1	482.573	C26H34N4O5		chebi:24995		lincs	LSM-26591;	;formula	C26H34N4O5
chebi:98423				1-(2-fluorophenyl)-3-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea		C20H27FN4O4	CN1CCN(CC1)C(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3F	InChI=1S/C20H27FN4O4/c1-24-8-10-25(11-9-24)19(27)12-14-6-7-17(18(13-26)29-14)23-20(28)22-16-5-3-2-4-15(16)21/h2-7,14,17-18,26H,8-13H2,1H3,(H2,22,23,28)/t14-,17+,18+/m0/s1	ZHYLMLAAZLDJNG-BMGDILEWSA-N	406.452				lincs	LSM-9802;	;formula	C20H27FN4O4
chebi:122182				8-methoxy-5-methyl-3-[2-(1-pyrrolidinyl)ethyl]-4-pyrimido[5,4-b]indolone		C18H22N4O2	326.394	InChI=1S/C18H22N4O2/c1-20-15-6-5-13(24-2)11-14(15)16-17(20)18(23)22(12-19-16)10-9-21-7-3-4-8-21/h5-6,11-12H,3-4,7-10H2,1-2H3	MJOQUPBJAFHXSW-UHFFFAOYSA-N	CN1C2=C(C=C(C=C2)OC)C3=C1C(=O)N(C=N3)CCN4CCCC4				lincs	LSM-33625;	;formula	C18H22N4O2
chebi:85493				4-saturated-trans-3-enoyl-CoA(4-)		4,5-saturated-(3E)-enoyl-CoA(4-)	C26H37N7O17P3SR	844.59700	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C\\C[*]	4,5-saturated-(3E)-enoyl-CoA		chebi:58521		formula	C26H37N7O17P3SR
chebi:50160				steroid acid anion		steroid acid anions		chebi:29067		
chebi:96015				(2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(2-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C28H36N4O4	UQYDBQHFUBHFMT-CZSZKKDXSA-N	492.611	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO	InChI=1S/C28H36N4O4/c1-20-16-32(21(2)19-33)27(34)24-14-22(9-12-28(35)10-5-6-11-28)15-30-26(24)36-25(20)18-31(3)17-23-8-4-7-13-29-23/h4,7-8,13-15,20-21,25,33,35H,5-6,10-11,16-19H2,1-3H3/t20-,21+,25+/m1/s1				lincs	LSM-7394;	;formula	C28H36N4O4
chebi:89191				2-Methyl-2-phenyl-undecane		C14H22	(1,1-Dimethyldecyl)benzene	190.325	2-Methyl-2-phenyl-Undecane	CQMDBLRKZWOZIW-UHFFFAOYSA-N	(2,4,4-trimethylpentan-2-yl)benzene	InChI=1S/C14H22/c1-13(2,3)11-14(4,5)12-9-7-6-8-10-12/h6-10H,11H2,1-5H3	2-Methyl-2-phenylundecane	C(CC(C)(C)C)(C1=CC=CC=C1)(C)C				cas	27854-40-6;	;hmdb	HMDB13820;	;formula	C14H22
chebi:2294				7alpha-Hydroxydehydrocostus lactone		7alpha-Hydroxydehydrocostus lactone	C15H18O3	O[C@@]12CCC(=C)[C@@H]3CCC(=C)[C@@H]3[C@H]1OC(=O)C2=C	246.302	ZTYPRVNFNKGSDK-RMRHIDDWSA-N	InChI=1S/C15H18O3/c1-8-6-7-15(17)10(3)14(16)18-13(15)12-9(2)4-5-11(8)12/h11-13,17H,1-7H2/t11-,12-,13+,15+/m0/s1		chebi:37667		cas	64225-27-0;	;kegg	C09476;	;knapsack	C00003300;	;formula	C15H18O3
chebi:97396				1-[(5S,6S,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea		C28H37FN4O4	InChI=1S/C28H37FN4O4/c1-18-14-33(15-20-9-10-20)19(2)17-37-25-13-21(30-28(35)31-24-8-6-5-7-23(24)29)11-12-22(25)27(34)32(3)16-26(18)36-4/h5-8,11-13,18-20,26H,9-10,14-17H2,1-4H3,(H2,30,31,35)/t18-,19-,26+/m0/s1	512.617	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CC4	SXLNUQFFJOVPKX-LZJCXSABSA-N		chebi:24995		lincs	LSM-8775;	;formula	C28H37FN4O4
chebi:79948				S 1033		(5Z,9alpha,11alpha,13E)-9,11-Dihydroxyprosta-5,13-dien-1-oic acid monosodium salt	WESGECMANBOOPN-CYMBGFKMSA-M	360.46340	InChI=1S/C20H34O4.Na/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24;/h7,9-10,12,16-19,21-22H,2-6,8,11,13-15H2,1H3,(H,23,24);/q;+1/p-1/b10-7-,12-9+;/t16-,17-,18-,19+;/m1./s1	[Na+].CCCCCC\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC([O-])=O	C20H33NaO4				kegg	C15450;	;formula	C20H33NaO4
chebi:68887				Tribenarthin		C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(O)=O	FEXALOAZGPYIER-XKCQZYHGSA-N	1198.19850	N2-(2,3-Dihydroxybenzoyl)-L-arginyl-O-[(2S,3R)-2-{[N2-(2,3-dihydroxybenzoyl)-L-arginyl]amino}-3-{[N2-(2,3-dihydroxybenzoyl)-L-arginyl-L-threonyl]oxy}butanoyl]-L-threonine	C51H71N15O19	InChI=1S/C51H71N15O19/c1-22(67)34(64-43(77)28(13-7-19-58-49(52)53)61-40(74)25-10-4-16-31(68)37(25)71)47(82)85-24(3)36(66-45(79)30(15-9-21-60-51(56)57)63-42(76)27-12-6-18-33(70)39(27)73)48(83)84-23(2)35(46(80)81)65-44(78)29(14-8-20-59-50(54)55)62-41(75)26-11-5-17-32(69)38(26)72/h4-6,10-12,16-18,22-24,28-30,34-36,67-73H,7-9,13-15,19-21H2,1-3H3,(H,61,74)(H,62,75)(H,63,76)(H,64,77)(H,65,78)(H,66,79)(H,80,81)(H4,52,53,58)(H4,54,55,59)(H4,56,57,60)/t22-,23-,24-,28+,29+,30+,34+,35+,36+/m1/s1		chebi:16670		chemspider	27025795;	;pmid	22014204;	;formula	C51H71N15O19
chebi:32135				Soblidotin		Soblidotin	TZT 1027	C39H67N5O6				cas	149606-27-9;	;kegg	D01919;	;formula	C39H67N5O6
chebi:74828				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-ManpO[CH2]5NH2		NCCCCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O	1562.42820	MGRQNYGNPADYFZ-NRGHLTEFSA-N	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man(1->6)]-alpha-D-Man-(1->6)]-beta-D-ManO[CH2]5NH2	C59H103NO46	InChI=1S/C59H103NO46/c60-4-2-1-3-5-89-51-43(87)45(101-58-50(39(83)30(74)20(11-66)97-58)106-59-49(38(82)29(73)21(12-67)98-59)105-55-42(86)35(79)26(70)17(8-63)94-55)31(75)22(99-51)13-90-52-44(88)46(102-57-48(37(81)28(72)19(10-65)96-57)104-54-41(85)34(78)25(69)16(7-62)93-54)32(76)23(100-52)14-91-56-47(36(80)27(71)18(9-64)95-56)103-53-40(84)33(77)24(68)15(6-61)92-53/h15-59,61-88H,1-14,60H2/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51-,52+,53-,54-,55-,56+,57-,58-,59-/m1/s1	5-aminopentyl alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannoside	5-aminopentyl alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranoside				pmid	16174734;	;formula	C59H103NO46
chebi:47663				[(2R,2'R)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][(2R,2'S)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][(2S)-4-methyl-2-[(2S,4S)-4-methylpiperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium		[(2R,2'R)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][(2R,2'S)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][(2S)-4-methyl-2-[(2S,4S)-4-methylpiperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium	InChI=1S/C12H20N2.2C10H18N2.Ru/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3,10-12H,4-8H2,1-2H3;2*9-10H,1-8H2;/q3*-2;+6/t10-,11-,12-;9-,10+;9-,10-;/m0.1./s1	YAYKSGBDMCLSRX-OYAZEYRKSA-N	625.89748	[H]C1=C(C([H])([H])[H])C([H])([H])[C@]2([H])[N@@](C1([H])[H])[Ru]13([N@]4C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]4([H])[C@@]4([H])[N@]1C([H])([H])C([H])([H])C([H])([H])C4([H])[H])([N@]1C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])[C@]1([H])[N@@]3C([H])([H])C([H])([H])C([H])([H])C1([H])[H])[N@@]1C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]21[H]	C32H56N6Ru				pdbechem	RUA;	;formula	C32H56N6Ru
chebi:120164				3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxanyl]benzamide		COC1=CC=C(C=C1)CNC(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	InChI=1S/C23H27FN2O5/c1-30-18-7-5-15(6-8-18)13-25-22(28)12-19-9-10-20(21(14-27)31-19)26-23(29)16-3-2-4-17(24)11-16/h2-8,11,19-21,27H,9-10,12-14H2,1H3,(H,25,28)(H,26,29)/t19-,20+,21-/m0/s1	430.470	DVYXTDYPIFUIBC-HBMCJLEFSA-N	C23H27FN2O5				lincs	LSM-31607;	;formula	C23H27FN2O5
chebi:59567				(R)-clenbuterol		CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1	277.19000	(1R)-1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol	(-)-clenbuterol	(R)-(-)-clenbuterol	STJMRWALKKWQGH-JTQLQIEISA-N	InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/t10-/m0/s1	C12H18Cl2N2O		chebi:174690		beilstein	11182985;	;drugbank	DB01407;	;reaxys	11182985;	;formula	C12H18Cl2N2O
chebi:121784				LSM-33227		CC=CC(=O)NC1=CC=CC(=C1)C2=NOC3(C2)C[C@H](N(C3)C(=O)COC4=CC=C(C=C4)Cl)C(=O)N	InChI=1S/C25H25ClN4O5/c1-2-4-22(31)28-18-6-3-5-16(11-18)20-12-25(35-29-20)13-21(24(27)33)30(15-25)23(32)14-34-19-9-7-17(26)8-10-19/h2-11,21H,12-15H2,1H3,(H2,27,33)(H,28,31)/t21-,25?/m0/s1	C25H25ClN4O5	FHGYPCDIZJDLGC-BWDMCYIDSA-N	496.944		chebi:22475		lincs	LSM-33227;	;formula	C25H25ClN4O5
chebi:101312				(2R,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-2-azetidinecarbonitrile		342.414	InChI=1S/C18H18N2O3S/c19-11-16-18(15-9-5-2-6-10-15)17(12-21)20(16)24(22,23)13-14-7-3-1-4-8-14/h1-10,16-18,21H,12-13H2/t16-,17+,18+/m0/s1	SEDZELNMUHOWSZ-RCCFBDPRSA-N	C1=CC=C(C=C1)CS(=O)(=O)N2[C@@H]([C@@H]([C@@H]2C#N)C3=CC=CC=C3)CO	C18H18N2O3S				lincs	LSM-12678;	;formula	C18H18N2O3S
chebi:83879				N-tetracosenoyl-D-galactosylsphingosine		N-(tetracosenoyl)-D-galactosyl-sphing-4-enine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC([*])=O	C24:1 galactosylceramide	C48H91NO8	810.2380	D-galactosyl-N-tetracosenoylsphingosine	N-tetracosenoyl-D-galactosylsphing-4-enine		chebi:83866		formula	C48H91NO8
chebi:29861				perylene		CSHWQDPOILHKBI-UHFFFAOYSA-N	dibenz[de,kl]anthracene	Perylen	C20H12	alpha-perylene	InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H	peri-dinaphthalene	perilene	c1cc2cccc3c4cccc5cccc(c(c1)c23)c45	252.30928	perylene				wikipedia	Perylene;	;beilstein	1911335;	;kegg	C19497;	;formula	C20H12;	;gmelin	104944;	;cas	198-55-0;	;pmid	12399915;	;reaxys	1911335
chebi:104634				N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C33H54N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24+,25-,30-/m1/s1	602.806	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3	C33H54N4O6	KOPUKDVKYXJRIR-FJRSXGRASA-N		chebi:24995		lincs	LSM-15997;	;formula	C33H54N4O6
chebi:52133				mitoTracker Green FM		5,6-dichloro-1,3-bis[4-(chloromethyl)phenyl]-2-[3-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-1H-benzimidazol-3-ium chloride	643.81700	IFTVAQUNDKGWDD-UHFFFAOYSA-M	InChI=1S/C32H24Cl4N3O.ClH/c1-37-27-5-2-3-6-30(27)40-32(37)8-4-7-31-38(23-13-9-21(19-33)10-14-23)28-17-25(35)26(36)18-29(28)39(31)24-15-11-22(20-34)12-16-24;/h2-18H,19-20H2,1H3;1H/q+1;/p-1	[Cl-].[H]C(=Cc1n(-c2ccc(CCl)cc2)c2cc(Cl)c(Cl)cc2[n+]1-c1ccc(CCl)cc1)C([H])=C1Oc2ccccc2N1C	2-[3-{5,6-dichloro-1,3-bis[4-(chloromethyl)phenyl]-1,3-dihydro-2H-benzimidazol-2-ylidene}prop-1-en-1-yl]-3-methyl-1,3-benzoxazol-3-ium chloride	C32H24Cl5N3O				formula	C32H24Cl5N3O
chebi:102213				2-[(1R,3R,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		C29H28FN3O7	549.548	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	QUTKLMAKSFRFCA-NAPMWBMBSA-N	InChI=1S/C29H28FN3O7/c30-21-3-1-2-4-22(21)33-29(36)32-17-6-8-23-19(10-17)20-11-18(39-26(14-34)28(20)40-23)12-27(35)31-13-16-5-7-24-25(9-16)38-15-37-24/h1-10,18,20,26,28,34H,11-15H2,(H,31,35)(H2,32,33,36)/t18-,20-,26-,28+/m1/s1				lincs	LSM-13571;	;formula	C29H28FN3O7
chebi:73790				GW 501516 sulfoxide		{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfinyl]phenoxy}acetic acid	469.49700	GW-501516 sulfoxide	Endurobol sulfoxide	InChI=1S/C21H18F3NO4S2/c1-12-9-16(7-8-17(12)29-10-19(26)27)31(28)11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)	GW501,516 sulfoxide	GW1516 sulfoxide	C21H18F3NO4S2	HIAJAADVHQENJP-UHFFFAOYSA-N	GW-1516 sulfoxide	Cc1cc(ccc1OCC(O)=O)S(=O)Cc1sc(nc1C)-c1ccc(cc1)C(F)(F)F	GW 501,516 sulfoxide	GW-501,516 sulfoxide	GW 1516 sulfoxide		chebi:35618	chebi:25384		pmid	23100242	19946680;	;formula	C21H18F3NO4S2
chebi:31550		chebi:42432		epothilone B		EPO 906	C27H41NO6S	C1[C@](OC(C[C@@H](C(C([C@@H]([C@H]([C@H](CCC[C@@]2([C@]1(O2)[H])C)C)O)C)=O)(C)C)O)=O)(/C(=C/C=3N=C(SC3)C)/C)[H]	InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1	patupilone	epothilone B	(-)-epothilone B	patupilonum	507.685	Epo B	QXRSDHAAWVKZLJ-PVYNADRNSA-N	patupilona	(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione	EpoB		chebi:32955	chebi:60831		pdbechem	EPB;	;kegg	C12154;	;formula	C27H41NO6S;	;lipid_maps_instance	LMPK04000041;	;cas	152044-54-7;	;drugbank	DB03010;	;pmid	22234539	24470546	10831849	23801302	26081685	25919223	23214997	25694444	22688083	25765066	24374386	24583341	26316786	25721485	22918719	21743064	24913659	23205945	26308485;	;knapsack	C00044747;	;reaxys	7556514
chebi:114039				N-[[(4R,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide		InChI=1S/C22H29BrN2O6S2/c1-15-5-8-19(9-6-15)32(27,28)24(4)13-21-16(2)12-25(17(3)14-26)33(29,30)22-10-7-18(23)11-20(22)31-21/h5-11,16-17,21,26H,12-14H2,1-4H3/t16-,17-,21+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO	MKFDRGBJPDLEFY-LZJOCLMNSA-N	C22H29BrN2O6S2	561.512		chebi:35358		lincs	LSM-25471;	;formula	C22H29BrN2O6S2
chebi:53162				12'-apo-beta-carotenol		C\\C(CO)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	352.55270	InChI=1S/C25H36O/c1-20(11-7-8-12-22(3)19-26)13-9-14-21(2)16-17-24-23(4)15-10-18-25(24,5)6/h7-9,11-14,16-17,26H,10,15,18-19H2,1-6H3/b8-7+,13-9+,17-16+,20-11+,21-14+,22-12+	NQOXNPMIVIPDNQ-PHPDKTIJSA-N	12'-apo-beta-caroten-12'-ol	C25H36O				beilstein	1997467;	;formula	C25H36O
chebi:15978		chebi:10648	chebi:26705	chebi:12848	chebi:42793	chebi:12843		sn-glycerol 3-phosphate		(2R)-2,3-dihydroxypropyl dihydrogen phosphate	Phosphorsaeure-mono-((R)-2,3-dihydroxy-propylester)	sn-Glycerol 3-phosphate	C3H9O6P	Glycerol-3-phosphate	OC[C@@H](O)COP(O)(O)=O	D-Glycerol 1-phosphate	InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1	phosphoric acid mono-((R)-2,3-dihydroxy-propyl) ester	sn-glycerol 3-(dihydrogen phosphate)	172.07372	D-(glycerol 1-phosphate)	SN-GLYCEROL-3-PHOSPHATE	AWUCVROLDVIAJX-GSVOUGTGSA-N	L-(glycerol 3-phosphate)	Glycerophosphoric acid	(R)-glycerol 1-phosphate	sn-Gro-1-P		chebi:14336		beilstein	1723975;	;pdbechem	G3P	GP9;	;kegg	C00093;	;formula	C3H9O6P;	;cas	17989-41-2;	;metacyc	GLYCEROL-3P;	;pmid	16745347	19049970	1694860;	;knapsack	C00007288;	;reaxys	1723975
chebi:95841				(2S,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[2-(2-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C28H36N4O3	InChI=1S/C28H36N4O3/c1-20-16-32(21(2)19-33)28(34)25-14-23(11-12-24-10-6-7-13-29-24)15-30-27(25)35-26(20)18-31(3)17-22-8-4-5-9-22/h6-7,10,13-15,20-22,26,33H,4-5,8-9,16-19H2,1-3H3/t20-,21-,26-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=N3)O[C@@H]1CN(C)CC4CCCC4)[C@H](C)CO	CLQLHKYRPGBFMB-IPVFLDMMSA-N	476.611		chebi:35618		lincs	LSM-7220;	;formula	C28H36N4O3
chebi:57344				3-methylbut-2-enoyl-CoA(4-)		3-methylbut-2-enoyl-CoA tetraanion	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl]diphosphate}	CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-methylbut-2-enoyl-CoA	845.60300	BXIPALATIYNHJN-ZMHDXICWSA-J	C26H38N7O17P3S	3-methylbut-2-enoyl-coenzyme A(4-)	InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1		chebi:58342		formula	C26H38N7O17P3S
chebi:77727				delta-lactam		delta-lactam	delta-lactams		chebi:24995		formula	
chebi:87465				5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid		acid red 1 free acid	InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29)	465.45700	CC(=O)Nc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S(O)(=O)=O)S(O)(=O)=O	5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid	acid red 1 (free acid form)	5-(Acetylamino)-4-hydroxy-3-(phenylazo)naphthalene-2,7-disulphonic acid	C18H15N3O8S2	azophloxine free acid	RSNSKUBBVCGSND-UHFFFAOYSA-N		chebi:36336	chebi:22160		cas	25317-20-8;	;reaxys	732853;	;formula	C18H15N3O8S2
chebi:131800				(R)-SKF 38393		C16H17NO2	JUDKOGFHZYMDMF-CQSZACIVSA-N	(1R)-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol	255.312	C1CNC[C@@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3	(R)-SKF-38393	InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2/t14-/m1/s1		chebi:131801		reaxys	3619270;	;formula	C16H17NO2
chebi:64980				gammaGluCys(IAN)Gly		C20H23N5O6S	InChI=1S/C20H23N5O6S/c21-7-16(12-8-23-14-4-2-1-3-11(12)14)32-10-15(19(29)24-9-18(27)28)25-17(26)6-5-13(22)20(30)31/h1-4,8,13,15-16,23H,5-6,9-10,22H2,(H,24,29)(H,25,26)(H,27,28)(H,30,31)/t13-,15-,16?/m0/s1	461.49200	N[C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)NCC(O)=O)C(O)=O	L-gamma-glutamyl-S-[cyano(1H-indol-3-yl)methyl]-L-cysteinylglycine	IAN-glutathione conjugate	IYKWLNJKMRZQJG-JFXOEICMSA-N		chebi:18379		metacyc	CPD-12634;	;formula	C20H23N5O6S;	;pmid	19567706
chebi:81248				Cinncassiol D2		CC(CO)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@]2(C)[C@@]2(O)CC[C@](C)(O)[C@@H]42)[C@@]13C	SHKTYUCWKCFSRV-VLTGTMBASA-N	InChI=1S/C20H32O6/c1-10(8-21)11-7-12-15(2)9-19(24)17(11,4)20(12,25)14(26-19)13-16(3,22)5-6-18(13,15)23/h10-14,21-25H,5-9H2,1-4H3/t10?,11-,12-,13+,14+,15+,16-,17+,18+,19?,20+/m0/s1	368.46450	C20H32O6				kegg	C17653;	;formula	C20H32O6
chebi:78852				ascr#15		(2E,9R)-9-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]dec-2-enoic acid	C16H28O6	316.38990	C[C@H](CCCCC\\C=C\\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	9R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-decenoic acid	MZJGOAYSXTVLMG-NSKGPKHTSA-N	InChI=1S/C16H28O6/c1-11(8-6-4-3-5-7-9-15(19)20)21-16-14(18)10-13(17)12(2)22-16/h7,9,11-14,16-18H,3-6,8,10H2,1-2H3,(H,19,20)/b9-7+/t11-,12+,13-,14-,16-/m1/s1		chebi:79020		smid	ascr%2315%0D;	;cas	1355681-49-0;	;pmid	22239548;	;formula	C16H28O6;	;reaxys	22233399
chebi:69908				Ieodomycin D		(2E,4E,9R)-9-hydroxydeca-2,4-dienoic acid	BUNUAXLBBKVLBE-WMCYJUNYSA-N	C10H16O3	C[C@@H](O)CCC\\C=C\\C=C\\C(O)=O	InChI=1S/C10H16O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h2,4,6,8-9,11H,3,5,7H2,1H3,(H,12,13)/b4-2+,8-6+/t9-/m1/s1	184.23220		chebi:24654		pmid	21699149;	;formula	C10H16O3
chebi:116351				3-ethoxy-6-[4-(2-methyl-4-thiazolyl)-1,2-dihydropyrazol-3-ylidene]-1-cyclohexa-2,4-dienone		C15H15N3O2S	InChI=1S/C15H15N3O2S/c1-3-20-10-4-5-11(14(19)6-10)15-12(7-16-18-15)13-8-21-9(2)17-13/h4-8,16,18H,3H2,1-2H3	DSPCYXONPGEYBC-UHFFFAOYSA-N	CCOC1=CC(=O)C(=C2C(=CNN2)C3=CSC(=N3)C)C=C1	301.365				lincs	LSM-27805;	;formula	C15H15N3O2S
chebi:18334		chebi:13738	chebi:2478	chebi:22248		adenosine 5'-(pentahydrogen tetraphosphate)		WWMWAMFHUSTZTA-KQYNXXCUSA-N	Adenosine tetraphosphate	Adenosine 5'-tetraphosphate	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O	587.16090	InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1	adenosine 5'-(pentahydrogen tetraphosphate)	C10H17N5O16P4		chebi:37096	chebi:37067		pdbechem	AQP;	;kegg	C03483;	;formula	C10H17N5O16P4
chebi:103501				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		596.759	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24+,25-,30-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	C33H48N4O6	JZEVKSWSVNZKOH-FJRSXGRASA-N		chebi:24995		lincs	LSM-14845;	;formula	C33H48N4O6
chebi:66584				LMG-4		1-O-[(N-acetyl-alpha-D-neuraminosyl)-(2->8)-(N-acetyl-alpha-D-neuraminosyl)-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]-ceramide	[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O2)[C@H](O)[C@@H](CO)O[C@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O2)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC)[C@H](O)[C@H](O)CCCCCCCCCCCCC)O[C@@H]1CO	VQCKUDCARURQKW-MIIMSBBISA-N	InChI=1S/C73H133N3O31/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-47(84)67(95)76-45(56(88)46(83)34-32-30-28-26-24-16-14-12-10-8-6-2)42-100-68-61(93)60(92)63(53(41-80)102-68)103-69-62(94)66(58(90)51(39-78)101-69)107-73(71(98)99)37-49(86)55(75-44(4)82)65(106-73)59(91)52(40-79)104-72(70(96)97)36-48(85)54(74-43(3)81)64(105-72)57(89)50(87)38-77/h45-66,68-69,77-80,83-94H,5-42H2,1-4H3,(H,74,81)(H,75,82)(H,76,95)(H,96,97)(H,98,99)/t45-,46+,47+,48-,49-,50+,51+,52+,53+,54+,55+,56-,57+,58-,59+,60+,61+,62+,63+,64+,65+,66-,68+,69-,72-,73-/m0/s1	1548.83860	C73H133N3O31				pmid	15305002;	;formula	C73H133N3O31
chebi:40303		chebi:6544	chebi:40299		lovastatin		LOVASTATIN	(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate	C24H36O5	2beta,6alpha-dimethyl-8alpha-(2-methyl-1-oxobutoxy)-mevinic acid lactone	Mevinolin	(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(2R,4R)-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl (S)-2-methyl-butyrate	6alpha-methylcompactin	404.53964	[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC	PCZOHLXUXFIOCF-BXMDZJJMSA-N	ML-530B	InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1	Lovastatin	MK-803	Mevacor		chebi:18946	chebi:35748		wikipedia	Lovastatin;	;lincs	LSM-2189;	;kegg	D00359	C07074;	;formula	C24H36O5	404.53964;	;cas	75330-75-5;	;patent	CN103172602	WO2013090461;	;pdbechem	803;	;knapsack	C00000547;	;pmid	11375168	24093797	18642339	7720768	11483865	11389707;	;beilstein	3631989;	;hmdb	HMDB14372;	;drugbank	DB00227;	;reaxys	4720754
chebi:58691				(3R,4S,5R)-3,4,5-trihydroxy-6-oxocyclohex-1-en-1-olate		159.11680	O[C@@H]1C=C([O-])C(=O)[C@H](O)[C@H]1O	InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4,6-9,11H/p-1/t2-,4+,6-/m1/s1	(3R,4S,5R)-3,4,5-trihydroxy-6-oxocyclohex-1-en-1-olate	YHPMNQOQULEBNK-CJPQEGFPSA-M	C6H7O5				beilstein	5013309;	;formula	C6H7O5
chebi:84880				GDP-D-mannose		605.34110	InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15?/m1/s1	guanosine 5'-[3-(D-mannopyranosyl) dihydrogen diphosphate]	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	MVMSCBBUIHUTGJ-XIYWIPNQSA-N	C16H25N5O16P2	GDP-mannose				kegg	G10614;	;reaxys	954657;	;formula	C16H25N5O16P2
chebi:39572				4H-pyrazolo[3,4-d]pyrimidine-4,6(5H)-dione		150.09514	PYRAZOLO[3,4-D]PYRIMIDINE-4,6-DIONE	4H-pyrazolo[3,4-d]pyrimidine-4,6(5H)-dione	[H]N1C(=O)N=C2N=NC([H])=C2C1=O	C5H2N4O2	VYDGVLUVNDEQCN-UHFFFAOYSA-N	InChI=1S/C5H2N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H,8,10,11)				pdbechem	141;	;formula	C5H2N4O2
chebi:110375				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]methanesulfonamide		InChI=1S/C19H26N2O7S/c1-29(24,25)20-12-2-3-16-14(8-12)15-9-13(27-17(11-22)19(15)28-16)10-18(23)21-4-6-26-7-5-21/h2-3,8,13,15,17,19-20,22H,4-7,9-11H2,1H3/t13-,15+,17-,19-/m1/s1	C19H26N2O7S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)N4CCOCC4	DXACVWBRXAONJE-ZSFPCNDZSA-N	426.486		chebi:35358		lincs	LSM-21824;	;formula	C19H26N2O7S
chebi:82382				1-Amino-2-methylanthraquinone		237.25330	Cc1ccc2C(=O)c3ccccc3C(=O)c2c1N	ZLCUIOWQYBYEBG-UHFFFAOYSA-N	C15H11NO2	InChI=1S/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3		chebi:22580		cas	82-28-0;	;kegg	C19320;	;formula	C15H11NO2
chebi:86623				G a G b G		CC=1C=CC(=C(C1)OC)OC(COC(C)=O)C(C=2C=CC(=C(C2)OC)OC(C)=O)OC=3C=CC(C)=CC3OC	538.220282668	InChI=1S/C30H34O9/c1-18-8-11-24(26(14-18)33-5)38-29(17-36-20(3)31)30(39-25-12-9-19(2)15-27(25)34-6)22-10-13-23(37-21(4)32)28(16-22)35-7/h8-16,29-30H,17H2,1-7H3	NOTJCOGOADPZSL-UHFFFAOYSA-N	C30H34O9		chebi:36054		formula	C30H34O9
chebi:73101				3-hydroxyarachidonoylcarnitine		InChI=1S/C27H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(29)21-27(32)33-25(22-26(30)31)23-28(2,3)4/h9-10,12-13,15-16,18-19,24-25,29H,5-8,11,14,17,20-23H2,1-4H3/b10-9-,13-12-,16-15-,19-18-	OWZBCUNEIOMYKW-SNPVRQPZSA-N	463.64990	3-{[(5Z,8Z,11Z,14Z)-3-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-4-(trimethylammonio)butanoate	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	C27H45NO5	3-{[(5Z,8Z,11Z,14Z)-3-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-4-(trimethylazaniumyl)butanoate		chebi:33308	chebi:17387		pmid	23315938;	;formula	C27H45NO5
chebi:96210				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid propan-2-yl ester		C20H35N5O5	IKLKAEKDATVYNM-SOLBZPMBSA-N	425.523	InChI=1S/C20H35N5O5/c1-14(2)30-20(28)23(5)11-18-15(3)10-24(16(4)12-26)19(27)7-6-8-25-17(13-29-18)9-21-22-25/h9,14-16,18,26H,6-8,10-13H2,1-5H3/t15-,16+,18-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC(C)C)[C@@H](C)CO		chebi:24995		lincs	LSM-7589;	;formula	C20H35N5O5
chebi:111545				N-[[(2R,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		NFFRJINEVFDSRM-GJYPPUQNSA-N	C22H33N5O5S	InChI=1S/C22H33N5O5S/c1-15-10-27(16(2)13-28)22(29)17-8-7-9-18(24(3)4)21(17)32-19(15)11-26(6)33(30,31)20-12-25(5)14-23-20/h7-9,12,14-16,19,28H,10-11,13H2,1-6H3/t15-,16+,19+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO	479.595		chebi:23665		lincs	LSM-22959;	;formula	C22H33N5O5S
chebi:91402				3-[8-amino-1-(2-phenyl-7-quinolinyl)-3-imidazo[1,5-a]pyrazinyl]-1-methyl-1-cyclobutanol		InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)	421.495	CC1(CC(C1)C2=NC(=C3N2C=CN=C3N)C4=CC5=C(C=C4)C=CC(=N5)C6=CC=CC=C6)O	C26H23N5O	PKCDDUHJAFVJJB-UHFFFAOYSA-N				lincs	LSM-1135;	;formula	C26H23N5O
chebi:32382		chebi:18688	chebi:11004		(R)-mandelate		(R)-Mandelate	151.13938	C8H7O3	(R)-mandelate	InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/t7-/m1/s1	(2R)-hydroxy(phenyl)acetate	(R)-2-Hydroxy-2-phenylacetate	O[C@@H](C([O-])=O)c1ccccc1	IWYDHOAUDWTVEP-SSDOTTSWSA-M		chebi:25147		um-bbd_compid	c0153;	;kegg	C01983;	;formula	C8H7O3;	;gmelin	328161;	;cas	611-71-2;	;drugbank	DB02280;	;metacyc	CPD-121
chebi:94927				N-[(3R,9S,10S)-9-[[[anilino(oxo)methyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C36H52N4O6	LCGKYSOTAAWDQI-SQQWPVGBSA-N	636.823	InChI=1S/C36H52N4O6/c1-25-22-40(26(2)24-41)35(43)31-21-30(37-34(42)28-14-7-5-8-15-28)18-19-32(31)46-27(3)13-11-12-20-45-33(25)23-39(4)36(44)38-29-16-9-6-10-17-29/h6,9-10,16-19,21,25-28,33,41H,5,7-8,11-15,20,22-24H2,1-4H3,(H,37,42)(H,38,44)/t25-,26-,27+,33+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4		chebi:24995		lincs	LSM-6146;	;formula	C36H52N4O6
chebi:17529		chebi:24985	chebi:6136	chebi:14494		kievitone hydrate		C20H22O7	3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2,3-dihydro-4H-chromen-4-one	QISUKJAAXYVLMA-UHFFFAOYSA-N	374.38450	kievitone hydrate	CC(C)(O)CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O	Kievitone hydrate	InChI=1S/C20H22O7/c1-20(2,26)6-5-12-15(23)8-16(24)17-18(25)13(9-27-19(12)17)11-4-3-10(21)7-14(11)22/h3-4,7-8,13,21-24,26H,5-6,9H2,1-2H3		chebi:72739	chebi:26878		kegg	C02549;	;hmdb	HMDB38111;	;formula	C20H22O7;	;cas	62682-11-5;	;reaxys	1333051;	;metacyc	CPD-34;	;knapsack	C00020635;	;pmid	1366757
chebi:22302				aldonolactone		aldonolactones		chebi:37421		formula	
chebi:124265				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C22H31N5O5	445.513	InChI=1S/C22H31N5O5/c1-12-10-27(13(2)11-28)21(29)17-8-16(6-7-18(17)31-19(12)9-23-5)24-22(30)25-20-14(3)26-32-15(20)4/h6-8,12-13,19,23,28H,9-11H2,1-5H3,(H2,24,25,30)/t12-,13+,19+/m1/s1	HGTBFUICODGLJG-NQCMUKECSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CNC)[C@@H](C)CO		chebi:35618		lincs	LSM-35707;	;formula	C22H31N5O5
chebi:77298				1-(Z)-alk-1-enyl-sn-glycero-3-phosphoserine(1-)		1-O-(1Z)-alkenyl-sn-glycero-3-phosphoserine	[NH3+][C@@H](COP([O-])(=O)OC[C@H](O)CO\\C=C/[*])C([O-])=O	C8H14NO8PR	1-O-(Z)-alk-1-enyl-sn-glycero-3-phosphoserine(1-)	1-O-(1Z)-alkenyl-sn-phosphatidylserine(1-)		chebi:75151		formula	C8H14NO8PR
chebi:79617				21-Fluoro-11beta-hydroxypregn-4-ene-3,20-dione		348.45160	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CF	C21H29FO3	InChI=1S/C21H29FO3/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1	UXQRVGWQURFJGJ-HJTSIMOOSA-N	21-Fluoro-11beta-hydroxyprogesterone				kegg	C15098;	;formula	C21H29FO3
chebi:70515				20(S)-tubotaiwine		Dihydrocondylocarpine	Condyfolan-16-carboxylic acid, 2,16-didehydro-, methylester	324.41680	RLAKWLFUMAABBE-STJTYLQHSA-N	InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3/t12-,13-,18+,20+/m0/s1	C20H24N2O2	[H][C@@]12CCN3CC[C@@]4(C(Nc5ccccc45)=C1C(=O)OC)[C@@]3([H])[C@H]2CC				cas	6711-69-9;	;pmid	21043460;	;formula	C20H24N2O2
chebi:17212		chebi:11157	chebi:18893	chebi:505		1,2-dihydroxydibenzothiophene		dibenzo[b,d]thiophene-1,2-diol	1,2-Dihydroxydibenzothiophene	C12H8O2S	1,2-dihydroxydibenzothiophene	216.25600	VKHFOUIAKVUCEF-UHFFFAOYSA-N	Oc1ccc2sc3ccccc3c2c1O	InChI=1S/C12H8O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,13-14H	dibenzothiophene-1,2-diol				um-bbd_compid	c0196;	;kegg	C06722;	;metacyc	12-DIHYDROXYDIBENZOTHIOPHENE;	;formula	C12H8O2S	216.25600
chebi:86509				barogenin		InChI=1S/C27H44O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-22,25,28-29H,5-15H2,1-4H3/t16-,17+,18?,19-,20+,21-,22-,25-,26-,27-/m0/s1	C27H44O4	(25S)-3beta,26-dihydroxycholest-5-ene-16,22-dione	432.63590	C[C@H](CO)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	WUCJZZPXANOCFR-MRODEFQISA-N		chebi:47786	chebi:36836		hmdb	HMDB34403;	;reaxys	2187990;	;formula	C27H44O4
chebi:77264				esomeprazole(1-)		InChI=1S/C17H18N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3/q-1/t24-/m0/s1	COc1ccc2[n-]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C	5-methoxy-2-{(S)-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}benzimidazol-1-ide	344.40900	MZXXONIZWOBROX-DEOSSOPVSA-N	C17H18N3O3S				formula	C17H18N3O3S
chebi:32548				2,6-dimethylpyridine		lut	C7H9N	2,6-dimethylpyridine	OISVCGZHLKNMSJ-UHFFFAOYSA-N	2,6-lutidine	Cc1cccc(C)n1	InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3	lutidine	107.15310	alpha,alpha'-lutidine	alpha,alpha'-dimethylpyridine				wikipedia	2\,6-Lutidine;	;beilstein	105690;	;hmdb	HMDB32972;	;formula	C7H9N;	;gmelin	2863;	;cas	108-48-5;	;pmid	16626224;	;reaxys	105690
chebi:72574				hypoxanthine 3-N-oxide		C5H4N4O2	hypoxanthine 3-N-oxide	InChI=1S/C5H4N4O2/c10-5-3-4(7-1-6-3)9(11)2-8-5/h1-2,11H,(H,6,7)	N1C2=C(N=C1)C(N=CN2O)=O	3-hydroxy-3,9-dihydro-6H-purin-6-one	RVVZOZMPKROZAR-UHFFFAOYSA-N	152.111	3-hydroxyhypoxanthine	hypoxanthine 3-oxide				cas	19765-65-2;	;pmid	19583985	22365850;	;formula	C5H4N4O2;	;reaxys	4992039
chebi:65344				aclidinium bromide		564.55500	[Br-].OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1	Tudorza Pressair	(3R)-3-[2-hydroxy(di-2-thienyl)acetoxy]-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide	InChI=1S/C26H30NO4S2.BrH/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21;/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2;1H/q+1;/p-1/t20?,22-,27?;/m0./s1	aclidinium bromide	XLAKJQPTOJHYDR-QTQXQZBYSA-M	LAS 34273	C26H30BrNO4S2				wikipedia	Aclidinium_bromide;	;kegg	D08837;	;formula	C26H30BrNO4S2;	;cas	320345-99-1;	;patent	US2005267078;	;pmid	19431081	21194604	21957094	22213116	22320148	21903737	21417951	19640353	20093184	20573081	20959525	19710368	20044242	20868661	21183326	19592595	20332199	19451700	21628603	19683590	22366196	20884687	19653626	21184745	22541745	22003291;	;reaxys	11340576
chebi:70830				methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate		BSILTUUPJBINLI-UHFFFAOYSA-N	COC(=O)C1CNC(CO)C1	C7H13NO3	methyl 5-(hydroxymethyl)pyrrolidine-3-carboxylate	159.18300	InChI=1S/C7H13NO3/c1-11-7(10)5-2-6(4-9)8-3-5/h5-6,8-9H,2-4H2,1H3		chebi:15734	chebi:25248	chebi:85139		pmid	22770225;	;formula	C7H13NO3
chebi:3424				carnitinium		InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1	C7H16NO3	3-hydroxy-4-(trimethylammonio)butanoic acid	PHIQHXFUZVPYII-UHFFFAOYSA-O	Carnitine	3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium	C[N+](C)(C)CC(O)CC(O)=O	162.20688		chebi:35267		cas	406-76-8	461-06-3;	;kegg	C00487;	;formula	C7H16NO3
chebi:125478				4-(2-aminoethyl)-5-nitrobenzene-1,2-diol		GAWRYVJRKWPEFX-UHFFFAOYSA-N	InChI=1S/C8H10N2O4/c9-2-1-5-3-7(11)8(12)4-6(5)10(13)14/h3-4,11-12H,1-2,9H2	C8H10N2O4	C1=C(C(=CC(=C1O)O)[N+](=O)[O-])CCN	198.176		chebi:33567		lincs	LSM-36976;	;formula	C8H10N2O4
chebi:44920				tetraethylene glycol		PEG-4	TETRAETHYLENE GLYCOL	2-(2-[2-(2-hydroxyethoxy)ethoxy]ethoxy)ethanol	3,6,9-trioxaundecan-1,11-diol	2,2'-[oxybis(2,1-ethanediyloxy)]bisethanol	2,2'-[oxybis(ethane-2,1-diyloxy)]diethanol	2,2'-[Oxybis(2,1-ethanediyloxy)]diethanol	3,6,9-trioxaundecane-1,11-diol	C8H18O5	UWHCKJMYHZGTIT-UHFFFAOYSA-N	InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2	194.22552	OCCOCCOCCOCCO		chebi:46793		beilstein	1634320;	;cas	112-60-7;	;pdbechem	PG4;	;gmelin	102668;	;formula	C8H18O5
chebi:109914				3-[(2R,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide		580.697	GYMQUQFWPBAZQS-BUEREQSYSA-N	C30H36N4O6S	InChI=1S/C30H36N4O6S/c1-20-17-34(21(2)19-35)30(37)26-15-24(22-10-9-11-23(14-22)29(36)32(3)4)16-31-28(26)40-27(20)18-33(5)41(38,39)25-12-7-6-8-13-25/h6-16,20-21,27,35H,17-19H2,1-5H3/t20-,21+,27+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO				lincs	LSM-21341;	;formula	C30H36N4O6S
chebi:86163				1-tetracosanoyl-2-tetradecanoyl-sn-glycero-3-phosphocholine		818.19830	PC(24:0/14:0)	1-Lignoceroyl-2-myristoyl-sn-glycero-3-phosphocholine	(2R)-3-(tetracosanoyloxy)-2-(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	C46H92NO8P	CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	InChI=1S/C46H92NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-28-17-15-13-11-9-7-2/h44H,6-43H2,1-5H3/t44-/m1/s1	GPCho(24:0/14:0)	GPCho(38:0)	AOOITFXGGJDRQB-USYZEHPZSA-N	Phosphatidylcholine(24:0/14:0)		chebi:66861	chebi:87691		hmdb	HMDB08755;	;formula	C46H92NO8P
chebi:15622		chebi:10900	chebi:18578	chebi:60793	chebi:226		2,3-diketogulonic acid		L-threo-hexo-2,3-diulosonic acid	(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate	2,3-dioxo-2,3-dideoxy-L-gulonic acid	(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoate	threo-2,3-Hexodiulosonic acid	C6H8O7	(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid	OC[C@H](O)[C@@H](O)C(=O)C(=O)C(O)=O	GJQWCDSAOUMKSE-STHAYSLISA-N	2,3-L-diketogulonic acid	L-threo-2,3-hexodiurosonic acid	diketo-L-gulonic acid	2,3-Diketo-L-gulonate	2,3-diketo-L-gulonic acid	192.12352	InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m0/s1	L-threo-(2,3)-Hexodiulosonsaeure	(4R,5S)-2,3-dioxo-4,5,6-trihydroxyhexanoic acid		chebi:35868	chebi:33720	chebi:51869	chebi:35951		cas	3409-57-2;	;kegg	C04575;	;formula	C6H8O7;	;beilstein	1711133;	;pmid	9506998;	;reaxys	1711133
chebi:73993				alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-)		alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-di-trans,octa-cis-undecaprenol	1802.05390	C89H146N2O31P2	UQYSJTDLRLYPNU-OOXGFABVSA-L	InChI=1S/C89H148N2O31P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-111-123(107,108)122-124(109,110)121-86-71(91-65(15)97)82(75(101)68(50-94)114-86)117-85-70(90-64(14)96)81(74(100)67(49-93)113-85)118-89-84(120-87-79(105)77(103)72(98)63(13)112-87)83(76(102)69(51-95)116-89)119-88-80(106)78(104)73(99)66(48-92)115-88/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,92-95,98-106H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,96)(H,91,97)(H,107,108)(H,109,110)/p-2/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77+,78-,79-,80+,81+,82+,83-,84+,85+,86+,87-,88+,89-/m0/s1	alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-alpha-D-galactopyranose	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O				pmid	15713070;	;formula	C89H146N2O31P2
chebi:68671				CMP-N-acyl-beta-neuraminate(2-)		[H][C@]1(O[C@](C[C@H](O)[C@H]1NC([*])=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@@H](O)[C@@H](O)CO	a CMP-N-acyl-beta-neuraminate	C19H26N4O16PR				formula	C19H26N4O16PR
chebi:40707				benzyl 2-[N'-(4-aminobutyl)hydrazinocarbonyl]pyrrolidine-1-carboxylate		2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER	334.41350	[H]N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])N([H])C(=O)[C@@]1([H])N(C(=O)OC([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C([H])([H])C1([H])[H]	MOCIXHUQBOUBAK-HNNXBMFYSA-N	benzyl (2S)-2-{[2-(4-aminobutyl)hydrazino]carbonyl}pyrrolidine-1-carboxylate (non-preferred name)	InChI=1S/C17H26N4O3/c18-10-4-5-11-19-20-16(22)15-9-6-12-21(15)17(23)24-13-14-7-2-1-3-8-14/h1-3,7-8,15,19H,4-6,9-13,18H2,(H,20,22)/t15-/m0/s1	C17H26N4O3		chebi:23003	chebi:46783		pdbechem	ALZ;	;formula	C17H26N4O3
chebi:72496				Phe(4-NO2)-Gln		InChI=1S/C16H20N4O7/c1-9(21)18-13(8-10-2-4-11(5-3-10)20(26)27)15(23)19-12(16(24)25)6-7-14(17)22/h2-5,12-13H,6-8H2,1H3,(H2,17,22)(H,18,21)(H,19,23)(H,24,25)/t12-,13-/m0/s1	C16H20N4O7	CC(=O)N[C@@H](Cc1ccc(cc1)[N+]([O-])=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O	380.35260	N-acetyl-4-nitro-L-phenylalanyl-L-glutamine	OGNKZWAQLJPNLL-STQMWFEESA-N	Phe(4-NO2)		chebi:46761		pmid	22877585;	;formula	C16H20N4O7
chebi:100123				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-2-[oxo(1-piperidinyl)methyl]-1-(1-oxopropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		DUBNWEBJLMWVKU-QAMTZSDWSA-N	CCC(=O)N1[C@@H]2[C@@H](CN3C2=CC=CC3=O)[C@@H]([C@H]1C(=O)N4CCCCC4)CO	373.447	C20H27N3O4	InChI=1S/C20H27N3O4/c1-2-16(25)23-18-13(11-22-15(18)7-6-8-17(22)26)14(12-24)19(23)20(27)21-9-4-3-5-10-21/h6-8,13-14,18-19,24H,2-5,9-12H2,1H3/t13-,14-,18+,19-/m0/s1		chebi:22475		lincs	LSM-11502;	;formula	C20H27N3O4
chebi:72183				phosphatidylserine O-34:0(1-)		749.0303	C40H79NO9P	phosphatidylserine(O-34:0)	PS O-34:0	PS(O-34:0)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C40H79NO9P
chebi:2181				L-fucopyranose		L-fucopyranose	C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O	6-deoxy-L-galactopyranose	L-Fucose	SHZGCJCMOBCMKK-DHVFOXMCSA-N	164.15650	InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1	L-fucose	6-Deoxy-L-galactose	C6H12O5		chebi:18287	chebi:48206		cas	2438-80-4;	;kegg	C01019;	;formula	C6H12O5;	;gmelin	863814;	;beilstein	1905878;	;reaxys	1905878;	;pmid	19913595	7688662
chebi:2700		chebi:88116		anandamide		Anandamide (20.4, N-6)	N-arachidonoyl-2-hydroxyethylamide	C(CCC)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(NCCO)=O	(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide	C22H37NO2	(all-Z)-N-(2-hydroxyethyl)-5,8,11,14-eicosatetraenamide	arachidonoyl ethanolamide	AEA	Arachidonic acid N-(hydroxyethyl)amide	N-arachidonoyl ethanolamine	N-arachidonoylethanolamine	(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-5,8,11,14-eicosatetraenamide	Arachidonylethanolamide	347.536	N-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-ethanolamine	N-(5Z,8Z,11Z,14Z-icosatetraenoyl)-ethanolamide	N-(2-Hydroxyethyl)anachidonamide	N-(5Z,8Z,11Z,14Z-eicosatetraenoyl) ethanolamine	LGEQQWMQCRIYKG-DOFZRALJSA-N	Anandamide(20:4, N-6)	Anandamide	InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-		chebi:85281	chebi:15897		wikipedia	Anandamide;	;beilstein	7079463;	;kegg	C11695;	;hmdb	HMDB04080;	;formula	C22H37NO2	347.536;	;lipid_maps_instance	LMFA08040001;	;cas	94421-68-8;	;reaxys	7079463;	;pmid	16957004	18691603	15797258	15997233	15047233	16118355	19330032;	;metacyc	CPD-7598
chebi:84452				3,4-dihydroxy-5-all-trans-octaprenylbenzoate		C47H69O4	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C([O-])=O	3,4-dihydroxy-5-all-trans-octaprenylbenzoate	InChI=1S/C47H70O4/c1-35(2)17-10-18-36(3)19-11-20-37(4)21-12-22-38(5)23-13-24-39(6)25-14-26-40(7)27-15-28-41(8)29-16-30-42(9)31-32-43-33-44(47(50)51)34-45(48)46(43)49/h17,19,21,23,25,27,29,31,33-34,48-49H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,50,51)/p-1/b36-19+,37-21+,38-23+,39-25+,40-27+,41-29+,42-31+	ZTGCMYPRIIAXFD-LHSBZCSKSA-M	698.04890	3,4-dihydroxy-5-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzoate		chebi:36084		metacyc	CPD-9894;	;formula	C47H69O4
chebi:80912				3,5-Dibromo-tyrosine		C9H9Br2NO3	InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)	COESHZUDRKCEPA-UHFFFAOYSA-N	NC(Cc1cc(Br)c(O)c(Br)c1)C(O)=O	338.98100	3,5-Dibromotyrosine		chebi:25384		cas	537-24-6;	;kegg	C17080;	;formula	C9H9Br2NO3
chebi:122886				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC=CC=N5	InChI=1S/C28H27F3N4O5/c29-28(30,31)16-4-6-17(7-5-16)34-27(38)35-18-8-9-23-21(11-18)22-12-20(39-24(15-36)26(22)40-23)13-25(37)33-14-19-3-1-2-10-32-19/h1-11,20,22,24,26,36H,12-15H2,(H,33,37)(H2,34,35,38)/t20-,22-,24+,26+/m1/s1	C28H27F3N4O5	NNNMMCMDOXLHLD-GUAAGHCTSA-N	556.534				lincs	LSM-34329;	;formula	C28H27F3N4O5
chebi:68890				Grahamine A, (rel)-		rel-2-{[(3alpha-hydroxytropo-6beta--yl)oxy]carbonyl}-2-methyl-3-{[((6beta-angeloyloxy)-3alpha-yl)oxy]carbonyl}-4-phenylcyclobutanecarboxylic acid	C35H46N2O9	InChI=1S/C35H46N2O9/c1-6-18(2)32(41)45-26-15-21-13-23(17-25(26)37(21)5)44-33(42)30-28(19-10-8-7-9-11-19)29(31(39)40)35(30,3)34(43)46-27-14-20-12-22(38)16-24(27)36(20)4/h6-11,20-30,38H,12-17H2,1-5H3,(H,39,40)/b18-6-/t20-,21-,22+,23-,24+,25+,26+,27+,28?,29?,30?,35?/m0/s1	638.74770	BUFUGHAGZDAHJK-DJJAPDROSA-N	[H][C@]12C[C@@H](O)C[C@]([H])([C@@H](C1)OC(=O)C1(C)C(C(C1C(=O)O[C@H]1C[C@@]3([H])C[C@@H](OC(=O)C(\\C)=C/C)[C@@]([H])(C1)N3C)c1ccccc1)C(O)=O)N2C				pmid	22047009;	;formula	C35H46N2O9
chebi:110172				(2S,3R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-2-oxolanecarboxamide		308.294	CCNC(=O)[C@@H]1[C@@H](C([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O	InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7?,8+,12-/m1/s1	JADDQZYHOWSFJD-RWFUBLIZSA-N	C12H16N6O4		chebi:26394		lincs	LSM-21607;	;formula	C12H16N6O4
chebi:116676				3-[(2-chlorophenyl)methyl]-N-phenyl-7-triazolo[4,5-d]pyrimidinamine		ZQJNMASSVHKBGN-UHFFFAOYSA-N	336.779	InChI=1S/C17H13ClN6/c18-14-9-5-4-6-12(14)10-24-17-15(22-23-24)16(19-11-20-17)21-13-7-2-1-3-8-13/h1-9,11H,10H2,(H,19,20,21)	C17H13ClN6	C1=CC=C(C=C1)NC2=NC=NC3=C2N=NN3CC4=CC=CC=C4Cl				lincs	LSM-28131;	;formula	C17H13ClN6
chebi:74280				(R)-3-hydroxyhexanoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxyhexanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(3R)-hydroxyhexanoyl-CoA	CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C27H42N7O18P3S	VAAHKRMGOFIORX-RLVCGTLZSA-J	(R)-3-hydroxyhexanoyl-CoA	InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t15-,16-,20-,21-,22+,26-/m1/s1	877.64500	(R)-3-hydroxyhexanoyl-coenzyme A(4-)		chebi:90546	chebi:57319	chebi:65102		metacyc	CPD-14915;	;formula	C27H42N7O18P3S
chebi:29034		chebi:21130	chebi:13320	chebi:49595	chebi:34755	chebi:24877		iron(3+)		iron(3+)	Fe(III)	55.84500	Fe3+	ferric iron	Iron(3+)	Ferric ion	iron(III) cation	[Fe+3]	Fe(3+)	iron, ion (Fe(3+))	VTLYFUHAOXGGBS-UHFFFAOYSA-N	InChI=1S/Fe/q+3	FE (III) ION	Fe	iron(3+) ion		chebi:24875		cas	20074-52-6;	;pdbechem	FE;	;kegg	C14819;	;gmelin	15986;	;formula	Fe
chebi:129082				2-(dimethylamino)-1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-methylsulfonyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		FSKDQLZOIAFXNF-IBGZPJMESA-N	478.607	InChI=1S/C23H34N4O5S/c1-24(2)13-20(29)27-15-23(8-10-26(11-9-23)33(5,30)31)21-17-7-6-16(32-4)12-18(17)25(3)22(21)19(27)14-28/h6-7,12,19,28H,8-11,13-15H2,1-5H3/t19-/m0/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)S(=O)(=O)C)C(=O)CN(C)C)CO	C23H34N4O5S				lincs	LSM-40634;	;formula	C23H34N4O5S
chebi:115656				3-(1-benzotriazolyl)-N'-[(3-methoxy-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]propanehydrazide		InChI=1S/C17H17N5O3/c1-25-13-6-7-16(23)12(10-13)11-18-20-17(24)8-9-22-15-5-3-2-4-14(15)19-21-22/h2-7,10-11,18H,8-9H2,1H3,(H,20,24)	FRRDLZPODSBFFR-UHFFFAOYSA-N	COC1=CC(=CNNC(=O)CCN2C3=CC=CC=C3N=N2)C(=O)C=C1	339.349	C17H17N5O3				lincs	LSM-27113;	;formula	C17H17N5O3
chebi:4503				Dichloroacetylene		ClC#CCl	94.927	ZMJOVJSTYLQINE-UHFFFAOYSA-N	C2Cl2	InChI=1S/C2Cl2/c3-1-2-4	Dichloroacetylene				cas	7572-29-4;	;kegg	C11089;	;formula	C2Cl2
chebi:37601				allene		C3H4	InChI=1S/C3H4/c1-3-2/h1-2H2	propadiene	dimethylenemethane	1,2-propadiene	CH2=C=CH2	allene	propa-1,2-diene	40.06386	IYABWNGZIDDRAK-UHFFFAOYSA-N	C=C=C		chebi:37602		cas	463-49-0;	;beilstein	1730774;	;gmelin	860;	;formula	C3H4
chebi:89035				DG(20:2(11Z,14Z)/20:2(11Z,14Z)/0:0)		Diacylglycerol	DG(20:2n6/20:2n6)	Diglyceride	673.062	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,41,44H,3-10,15-16,21-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t41-/m0/s1	(2S)-1-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propan-2-yl (11Z,14Z)-icosa-11,14-dienoate	DG(20:2w6/20:2w6)	Diacylglycerol(40:4)	Diacylglycerol(20:2w6/20:2w6)	DAG(20:2n6/20:2n6)	Diacylglycerol(20:2n6/20:2n6)	C43H76O5	1,2-Dieicosadienoyl-rac-glycerol	MPOMACSXXDRWJX-KFOZCGKISA-N	DG(40:4)	DG(20:2/20:2)	DAG(40:4)	Diacylglycerol(20:2/20:2)	DAG(20:2w6/20:2w6)	DAG(20:2/20:2)		chebi:18035		hmdb	HMDB07428;	;pmid	20671299;	;formula	C43H76O5
chebi:34486				8(S)-HETE		CCCCC\\C=C/C\\C=C/C=C/[C@@H](O)C\\C=C/CCCC(O)=O	(5Z,8S,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoic acid	C20H32O3	320.46628	(5Z,9E,11Z,14Z)-(8S)-8-hydroxyeicosa-5,9,11,14-tetraenoic acid	InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1	8(S)-HETE	8(S)-hydroxyeicosatetraenoic acid	8S-HETE	NLUNAYAEIJYXRB-VYOQERLCSA-N	(S)-(Z,E,Z,Z)-8-hydroxyeicosa-5,9,11,14-tetraenoic acid	(5Z,8S,9E,11Z,14Z)-8-hydroxyeicosa-5,9,11,14-tetraenoic acid	(8S)-hydroxy-(5Z),(9E),(11Z),(14Z)-eicosatetraenoic acid	(5Z,9E,11Z,14Z)-(8S)-8-Hydroxyicosa-5,9,11,14-tetraenoic acid	(5Z,9E,11Z,14Z)-(8S)-8-Hydroxyeicosa-5,9,11,14-tetraenoic acid		chebi:36275		beilstein	4688095;	;kegg	C14776;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03060006;	;cas	98462-03-4;	;pmid	3081276	20518620;	;reaxys	4688095
chebi:133392				prostaglandin C2(1-)		InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t17-,18+/m0/s1	333.443	PGC2	prostaglandin C2	Prostaglandin C2	C20H29O4	[C@@H]1(C(CC=C1/C=C/[C@H](CCCCC)O)=O)C/C=C\\CCCC([O-])=O	CMBOTAQMTNMTBD-KLASNZEFSA-M		chebi:26336		formula	C20H29O4
chebi:58574				4-hydroxybutyryl-CoA(4-)		849.59200	4-hydroxybutyryl-CoA tetraanion	GHB-CoA(4-)	4-hydroxybutanoyl-CoA	C25H38N7O18P3S	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCO	gamma-hydroxybutyryl-CoA(4-)	BAMBWCGEVIAQBF-CITAKDKDSA-J	InChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,33,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}		chebi:58342		formula	C25H38N7O18P3S
chebi:107601				3-(4-propan-2-ylphenyl)sulfonyl-1H-triazolo[1,5-a]quinazolin-5-one		368.411	CC(C)C1=CC=C(C=C1)S(=O)(=O)C2=NNN3C2=NC(=O)C4=CC=CC=C43	InChI=1S/C18H16N4O3S/c1-11(2)12-7-9-13(10-8-12)26(24,25)18-16-19-17(23)14-5-3-4-6-15(14)22(16)21-20-18/h3-11,21H,1-2H3	GIFXGSITUBUVGH-UHFFFAOYSA-N	C18H16N4O3S				lincs	LSM-18957;	;formula	C18H16N4O3S
chebi:124970				1-[(1S)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-(2-pyridinyl)ethanone		InChI=1S/C24H28N4O5S/c1-3-34(31,32)27-13-24(14-27)15-28(21(30)10-16-6-4-5-9-25-16)20(12-29)23-22(24)18-8-7-17(33-2)11-19(18)26-23/h4-9,11,20,26,29H,3,10,12-15H2,1-2H3/t20-/m1/s1	484.570	C24H28N4O5S	IWRROMMWEPGYPT-HXUWFJFHSA-N	CCS(=O)(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)CC5=CC=CC=N5				lincs	LSM-36430;	;formula	C24H28N4O5S
chebi:65424				3beta-O-\{alpha-L-Rhap-(1->2)-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->2)]-alpha-L-Arap\}primulagenin A		3beta-O-{alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranosyl}-16alpha,28-dihydroxy-olean-12-ene	InChI=1S/C53H88O21/c1-23-33(58)37(62)40(65)44(68-23)74-43-39(64)35(60)27(20-55)70-47(43)71-28-21-67-46(42(36(28)61)73-45-41(66)38(63)34(59)26(19-54)69-45)72-32-12-13-50(6)29(49(32,4)5)11-14-51(7)30(50)10-9-24-25-17-48(2,3)15-16-53(25,22-56)31(57)18-52(24,51)8/h9,23,25-47,54-66H,10-22H2,1-8H3/t23-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,50-,51+,52+,53+/m0/s1	KNJZSRUBTKLEDR-FXRKFYLMSA-N	1061.25320	3beta-O-{alpha-L-Rhap-(1->2)-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->2)]-alpha-L-Arap}-primulagenin A	[H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@@]43C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	C53H88O21	(3beta,16alpha)-16,28-dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranoside	Ardisia saponin	3beta-O-{alpha-L-Rhap-(1->2)-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->2)]-alpha-L-Arap}-16alpha,28-dihydroxyolean-12-ene				reaxys	22007805;	;formula	C53H88O21;	;pmid	19039733	21928797
chebi:64905				C20 sphinganine		DHS (C20)	icosasphinganine	erythro-D-sphinganine (C20)	icosadihydrosphingosine	UFMHYBVQZSPWSS-VQTJNVASSA-N	CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO	(2S,3R)-2-aminoicosane-1,3-diol	eicosadihydrosphingosine	dihydrosphingosine (C20)	329.56090	eicosasphinganine	d20:0	C20H43NO2	InChI=1S/C20H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19-20,22-23H,2-18,21H2,1H3/t19-,20+/m0/s1		chebi:64907		metacyc	CPD-13611;	;cas	24006-62-0;	;pmid	6747465	16670104	3051920	3989384	5363657;	;formula	C20H43NO2;	;reaxys	6091539
chebi:70807				pentalenolactone E		C15H18O4	VDWJABPVVAYLBS-BPYAMOTFSA-N	[H][C@@]12CC(C)(C)C[C@@]11C(=C)C(=O)OC[C@@]1([H])C(=C2)C(O)=O	262.30100	InChI=1S/C15H18O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,9,11H,1,5-7H2,2-3H3,(H,16,17)/t9-,11+,15-/m1/s1	(4aR,7aS,9aR)-6,6-dimethyl-4-methylene-3-oxo-1,3,4,5,6,7,7a,9a-octahydropentaleno[1,6a-c]pyran-9-carboxylic acid		chebi:79020	chebi:37667		pmid	21250661;	;patent	EP0323913;	;reaxys	5349207;	;formula	C15H18O4;	;metacyc	CPD-13632
chebi:81365				Nigakinone		COc1c(O)c(=O)n2c3ccccc3c3ccnc1c23	C15H10N2O3	InChI=1S/C15H10N2O3/c1-20-14-11-12-9(6-7-16-11)8-4-2-3-5-10(8)17(12)15(19)13(14)18/h2-7,18H,1H3	266.25150	PGFKZUOYIFDMQJ-UHFFFAOYSA-N				cas	18110-86-6;	;kegg	C17879;	;formula	C15H10N2O3
chebi:133460				guaiacol sulfate		o-methoxyphenyl hydrogen sulfate	o-Methoxyphenyl sulfate	C=1C=CC=C(C1OC)OS(O)(=O)=O	2-Methoxyphenyl sulfate	2-methoxyphenyl hydrogen sulfate	O-methylcatechol hydrogen sulfate	O-methylcatechol sulfate	C7H8O5S	204.202	AQTYXAPIHMXAAV-UHFFFAOYSA-N	InChI=1S/C7H8O5S/c1-11-6-4-2-3-5-7(6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)		chebi:25235	chebi:37919		cas	3233-59-8;	;hmdb	HMDB60013;	;reaxys	2455916;	;formula	C7H8O5S;	;pmid	13705637
chebi:109486				2-[[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]thio]methyl]isoindole-1,3-dione		QIKOKQUHAPKEDH-UHFFFAOYSA-N	C17H11FN4O2S2	InChI=1S/C17H11FN4O2S2/c18-12-7-3-4-8-13(12)19-16-20-21-17(26-16)25-9-22-14(23)10-5-1-2-6-11(10)15(22)24/h1-8H,9H2,(H,19,20)	386.426	C1=CC=C2C(=C1)C(=O)N(C2=O)CSC3=NN=C(S3)NC4=CC=CC=C4F		chebi:82851		lincs	LSM-20884;	;formula	C17H11FN4O2S2
chebi:122747				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		C24H34F3N5O5S	QGILEVYYFFUMMM-LZJOCLMNSA-N	InChI=1S/C24H34F3N5O5S/c1-16-11-32(9-8-24(25,26)27)17(2)14-37-20-7-6-18(29-38(34,35)22-13-30(3)15-28-22)10-19(20)23(33)31(4)12-21(16)36-5/h6-7,10,13,15-17,21,29H,8-9,11-12,14H2,1-5H3/t16-,17-,21+/m1/s1	561.619	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F		chebi:24995		lincs	LSM-34190;	;formula	C24H34F3N5O5S
chebi:67681				Nervosanin A		C21H32O6	[H][C@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5O)[C@]3(C1)C(=O)[C@@H]2COC	NHFCLVQJGBUOLF-SSTJTVCQSA-N	380.47520	InChI=1S/C21H32O6/c1-18(2)7-6-14(22)19-10-27-21(25,17(24)15(18)19)20-8-11(4-5-13(19)20)12(9-26-3)16(20)23/h11-15,17,22,24-25H,4-10H2,1-3H3/t11-,12+,13-,14-,15+,17-,19+,20-,21+/m0/s1				pmid	21534539;	;formula	C21H32O6
chebi:89965				PC(P-18:0/14:0)		GPCho(18:0/14:0)	Lecithin	PC aa C32:0	718.041	DUKGKTNZVUHGNM-MCBGMKGZSA-N	GPCho(32:0)	PC(32:0)	Phosphatidylcholine(32:0)	C([C@@](CO/C=C\\CCCCCCCCCCCCCCCC)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	trimethyl(2-{[(2R)-3-[(1Z)-octadec-1-en-1-yloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)azanium	InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h32,35,39H,6-31,33-34,36-38H2,1-5H3/b35-32-/t39-/m1/s1	PC(18:0/14:0)	C40H80NO7P	Phosphatidylcholine(18:0/14:0)	1-(1-Enyl-stearoyl)-2-myristoyl-sn-glycero-3-phosphocholine		chebi:36313		hmdb	HMDB11236;	;pmid	24023812;	;formula	C40H80NO7P
chebi:60474				1,2-di-O-[1-(14)C]-palmitoyl-sn-glycero-3-phosphocholine		(7R)-7-[(1-(14)C)hexadecanoyloxy]-4-hydroxy-N,N,N-trimethyl-10-oxo(10-(14)C)-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide	L-alpha-dipalmitoyl-[1-(14)C]-phosphatidylcholine	739.03190	KILNVBDSWZSGLL-WYTZSWIOSA-O	C40H81NO8P	CCCCCCCCCCCCCCC[14C](=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)O[14C](=O)CCCCCCCCCCCCCCC	InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/p+1/t38-/m1/s1/i39+2,40+2		chebi:16110		pmid	9294215;	;formula	C40H81NO8P
chebi:64044				isoquinoline-1,5-diol		5-hydroxy-1(2H)-isoquinolinone	Oc1cccc2c(O)nccc12	161.15740	isoquinoline-1,5-diol	1,5-dihydroxyisoquinoline	LFUJIPVWTMGYDG-UHFFFAOYSA-N	C9H7NO2	InChI=1S/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-10-9(7)12/h1-5,11H,(H,10,12)				cas	5154-02-9;	;lincs	LSM-6689;	;reaxys	128854;	;formula	C9H7NO2
chebi:35328				spirilloxanthin		3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-1,1'-dimethoxy-psi,psi-carotene	COC(C)(C)C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\CC(C)(C)OC	596.92460	C42H60O2	spirilloxanthin	InChI=1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+	VAZQBTJCYODOSV-HZUCFJANSA-N	(3E,3'E)-1,1'-dimethoxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene	rhodoviolascin		chebi:35329		beilstein	1717970;	;kegg	C15881;	;come	MOL000088;	;formula	C42H60O2;	;lipid_maps_instance	LMPR01070122;	;cas	34255-08-8;	;reaxys	1717970;	;pmid	20887710	22428121	22428122	21229315	22623302	19287491	22228659;	;knapsack	C00022893;	;metacyc	CPD-12615
chebi:77137				1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-)		1042.05070	1-stearoyl-2-arachidonoyl-sn-phosphatidylinositol 4,5-biphosphate(5-)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	C47H80O19P3	(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(stearoyloxy)propyl (1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonatooxy)cyclohexyl phosphate	18:0/20:4(omega-6) PtdIns 4,5-P2(5-)	InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/p-5/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43+,44+,45-,46-,47-/m1/s1	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate	1-octadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-)	CNWINRVXAYPOMW-FCNJXWMTSA-I		chebi:58456		formula	C47H80O19P3
chebi:32171		chebi:49787		Sultiame		HMHVCUVYZFYAJI-UHFFFAOYSA-N	C1(N2CCCCS2(=O)=O)=CC=C(C=C1)S(N)(=O)=O	4-(1,1-dioxo-1lambda(6),2-thiazinan-2-yl)benzene-1-sulfonamide	Sulthiame	4-(1,1-dioxido-1,2-thiazinan-2-yl)benzenesulfonamide	290.362	InChI=1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)	C10H14N2O4S2	SULTHIAME				cas	61-56-3;	;pdbechem	OSP;	;kegg	D01787;	;chemspider	5163;	;formula	C10H14N2O4S2
chebi:27771		chebi:775	chebi:19163		16alpha-hydroxydehydroepiandrosterone		16alpha-Hydroxydehydroisoandrosterone	5-Androstene-3beta,16alpha-diol-17-one	3beta,16alpha-dihydroxy-androst-5-en-17-one	QQIVKFZWLZJXJT-DNKQKWOHSA-N	InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1	[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)[C@H](O)C[C@@]21[H]	C19H28O3	16alpha-Hydroxydehydroepiandrosterone	3beta,16alpha-dihydroxyandrost-5-en-17-one	304.42382		chebi:36836	chebi:19168		cas	1232-73-1;	;beilstein	2625823;	;kegg	C05139;	;formula	C19H28O3;	;lipid_maps_instance	LMST02020064
chebi:126240				(6S,7R,8R)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C26H25N3O3/c1-17-4-2-3-5-21(17)18-6-8-19(9-7-18)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)20-10-12-27-13-11-20/h2-13,22-23,25,30H,14-16H2,1H3/t22-,23+,25-/m1/s1	C26H25N3O3	427.496	LURUAEVVSCDZBN-GIFXNVAJSA-N	CC1=CC=CC=C1C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CC=NC=C5				lincs	LSM-37806;	;formula	C26H25N3O3
chebi:123701				N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C24H41N3O6S	InChI=1S/C24H41N3O6S/c1-17-14-27(18(2)16-28)24(29)21-13-20(25-34(6,30)31)10-11-22(21)33-19(3)9-7-8-12-32-23(17)15-26(4)5/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18-,19-,23-/m0/s1	HNAHSZOZZNPVNF-KGYLXKDPSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C	499.666		chebi:24995		lincs	LSM-35143;	;formula	C24H41N3O6S
chebi:108010				5-(dimethylaminomethylidene)-3-(4-methylphenyl)-1,1-dioxo-1,3-thiazolidin-4-one		CC1=CC=C(C=C1)N2CS(=O)(=O)C(=CN(C)C)C2=O	InChI=1S/C13H16N2O3S/c1-10-4-6-11(7-5-10)15-9-19(17,18)12(13(15)16)8-14(2)3/h4-8H,9H2,1-3H3	C13H16N2O3S	280.344	BSQIADCBLJDKBB-UHFFFAOYSA-N				lincs	LSM-19387;	;formula	C13H16N2O3S
chebi:47901		chebi:13809	chebi:33553		alkanesulfonic acid		alkanesulfonic acid	alkylsulfonic acids	alkanesulfonic acids		chebi:33551		
chebi:78409				guanosine 5'-[beta,gamma-imido]triphosphate(4-)		C10H13N6O13P3	InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/p-4/t3-,5-,6-,9-/m1/s1	518.16610	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)NP([O-])([O-])=O)[C@@H](O)[C@H]1O	UQABYHGXWYXDTK-UUOKFMHZSA-J	5'-guanylylimidodiphosphate(4-)	GMP-PNP(4-)	guanylyl imidodiphosphate(4-)	5'-O-({[(phosphonatoamino)phosphinato]oxy}phosphinato)guanosine				reaxys	8374182;	;formula	C10H13N6O13P3
chebi:128976				(6R,7S,8S)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-2-one		CCC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C	JEIGSWUEAJXIOX-JQVVWYNYSA-N	InChI=1S/C22H28N2O3/c1-4-20(26)23-12-18-22(19(14-25)24(18)21(27)13-23)17-10-8-16(9-11-17)7-5-6-15(2)3/h8-11,15,18-19,22,25H,4,6,12-14H2,1-3H3/t18-,19+,22-/m0/s1	368.470	C22H28N2O3				lincs	LSM-40528;	;formula	C22H28N2O3
chebi:31216				Anemone blue anthocyanin 1		Anemone blue anthocyanin 1	C57H61O34	OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O[C@@H]5O[C@H](COC(=O)\\C=C\\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)cc4[o+]c3-c3cc(O)c(O)c(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)c3)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O	1290.076	InChI=1S/C57H60O34/c58-16-33-40(70)45(75)52(91-57-51(44(74)39(69)34(17-59)87-57)89-37(67)8-4-20-2-6-25(61)28(64)10-20)56(86-33)85-32-15-23-26(62)13-22(82-54-47(77)42(72)41(71)35(88-54)18-81-36(66)7-3-19-1-5-24(60)27(63)9-19)14-30(23)83-49(32)21-11-29(65)38(68)31(12-21)84-55-48(78)43(73)46(76)50(90-55)53(79)80/h1-15,33-35,39-48,50-52,54-59,69-78H,16-18H2,(H7-,60,61,62,63,64,65,66,67,68,79,80)/p+1/t33-,34-,35-,39-,40+,41-,42+,43+,44+,45+,46+,47-,48-,50+,51-,52-,54-,55-,56-,57+/m1/s1	DMJFLJSLHRVCBA-YGQRQUBESA-O		chebi:71583		kegg	C12130;	;formula	C57H61O34
chebi:76904				(2E,11Z)-octadecadienoyl-CoA		2trans,11cis-octadecadienoyl-coenzyme A	2trans,11cis-octadecadienoyl-CoA	CCCCCC\\C=C/CCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,18-19,26-28,32-34,38,49-50H,4-8,11-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9-,19-18+/t28-,32-,33-,34+,38-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,11Z)-octadec-2,11-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C39H66N7O17P3S	1029.96400	(2E,11Z)-octadecadienoyl-coenzyme A	OPMPWWFMNYWBGF-PKYBCSRXSA-N		chebi:33184	chebi:50998		formula	C39H66N7O17P3S
chebi:98182				N-[(2R,4aS,12aR)-2-[2-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide		UWMJOJNRDSZDAZ-YZOHHVQUSA-N	InChI=1S/C34H36F2N4O5/c1-39-29-11-9-25(17-32(41)37-24-13-14-40(19-24)18-21-5-3-2-4-6-21)45-31(29)20-44-30-12-8-23(16-26(30)34(39)43)38-33(42)22-7-10-27(35)28(36)15-22/h2-8,10,12,15-16,24-25,29,31H,9,11,13-14,17-20H2,1H3,(H,37,41)(H,38,42)/t24-,25+,29-,31-/m0/s1	C34H36F2N4O5	618.672	CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@H]5CCN(C5)CC6=CC=CC=C6				lincs	LSM-9561;	;formula	C34H36F2N4O5
chebi:93417				(3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(diphenylmethyl)oxypiperidine		C27H29NO3	InChI=1S/C27H29NO3/c1-3-8-22(9-4-1)27(23-10-5-2-6-11-23)31-24-12-7-16-28(19-24)17-15-21-13-14-25-26(18-21)30-20-29-25/h1-6,8-11,13-14,18,24,27H,7,12,15-17,19-20H2/t24-/m1/s1	415.525	BDNFQGRSKSQXRI-XMMPIXPASA-N	C1C[C@H](CN(C1)CCC2=CC3=C(C=C2)OCO3)OC(C4=CC=CC=C4)C5=CC=CC=C5				lincs	LSM-3811;	;formula	C27H29NO3
chebi:96238				N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide		HDWGWTYDTDHGLT-UNVFRBQDSA-N	InChI=1S/C28H38N2O7S/c1-19-16-30(20(2)18-31)38(33,34)27-9-8-23(22-6-5-7-24(14-22)35-4)15-25(27)37-26(19)17-29(3)28(32)21-10-12-36-13-11-21/h5-9,14-15,19-21,26,31H,10-13,16-18H2,1-4H3/t19-,20+,26-/m0/s1	C28H38N2O7S	546.678	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO		chebi:51683		lincs	LSM-7617;	;formula	C28H38N2O7S
chebi:33481				diphosphooctadecatungstate(6-)		tetrapentacontaoxidobis(tetraoxidophosphato)octadecatungstate(6-)	diphosphooctadecatungstate(VI)	InChI=1S/2H3O4P.54O.18W/c2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*(H3,1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-6	[P2W18O62](6-)	O62P2W18	diphosphooctadecatungstate(6-)	4363.03032	[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.O=[W]123O[W]45(=O)O[W]6(=O)(O1)O[W]17(=O)O[W]8(=O)(O2)O[W]29(=O)O[W]%10(=O)(O3)O[W]3(=O)(O4)O[W]4(=O)(O5)O[W]5(=O)(O6)O[W]6(=O)(O1)O[W]1%11(=O)O[W](=O)(O8)(O7)O[W](=O)(O2)(O[W]2(=O)(O9)O[W](=O)(O%10)(O3)O[W](=O)(O4)(O5)O[W](=O)(O2)(O6)O1)O%11	dohexacontaoxido(diphosphorusoctadecatungsten)ate(6-)	IJIMKZZSWWOQQM-UHFFFAOYSA-H	OCTADECATUNGSTENYL DIPHOSPHATE	[W18O54(PO4)2](6-)				pdbechem	WO2;	;gmelin	33765;	;formula	O62P2W18
chebi:58322				3-mercapto-2-mercaptomethylpropanoate(1-)		3-sulfanyl-2-(sulfanylmethyl)propanoate	InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)/p-1	151.22700	C4H7O2S2	3-mercapto-2-mercaptomethylpropanoate anion	[O-]C(=O)C(CS)CS	3-mercapto-2-mercaptomethylpropanoate	KRHAHEQEKNJCSD-UHFFFAOYSA-M		chebi:35757		reaxys	4798613;	;formula	C4H7O2S2
chebi:17759		chebi:13981	chebi:3658	chebi:23181		cholesta-5,7-dien-3beta-ol		cholesta-5,7-dien-3beta-ol	Cholesta-5,7-dien-3beta-ol	(3beta)-cholesta-5,7-dien-3-ol	384.63766	Provitamin D3	InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1	[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	C27H44O	7-Dehydrocholesterol	UCTLRSWJYQTBFZ-DDPQNLDTSA-N	5,7-cholestadien-3-beta-ol	5,7-cholestadien-3beta-ol		chebi:35348		beilstein	2224615;	;kegg	C01164;	;formula	C27H44O;	;gmelin	893079;	;lipid_maps_instance	LMST01010069;	;cas	434-16-2;	;knapsack	C00023747
chebi:97128				LSM-8507		C29H33FN2O5S	540.648	APRVPIVHITUHLQ-CZBREUMFSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)F)[C@@H](C)CO	InChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)27-14-7-6-13-26(27)25-12-5-4-9-22(25)19-37-28(20)17-31(3)38(35,36)24-11-8-10-23(30)15-24/h4-15,20-21,28,33H,16-19H2,1-3H3/t20-,21-,28-/m0/s1		chebi:35358		lincs	LSM-8507;	;formula	C29H33FN2O5S
chebi:133658				Leu-Gly zwitterion		L-leucylglycine zwitterion	[NH3+][C@H](C(=O)NCC(=O)[O-])CC(C)C	LG zwitterion	C8H16N2O3	{[(2S)-2-azaniumyl-4-methylpentanoyl]amino}acetate	LESXFEZIFXFIQR-LURJTMIESA-N	leucylglycine zwitterion	188.225	InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1	L-Leu-Gly zwitterion		chebi:90799		formula	C8H16N2O3
chebi:110929				4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C33H46F3N3O5/c1-23-19-39(24(2)22-40)32(42)28-18-27(37-31(41)15-16-33(34,35)36)13-14-29(28)44-25(3)10-8-9-17-43-30(23)21-38(4)20-26-11-6-5-7-12-26/h5-7,11-14,18,23-25,30,40H,8-10,15-17,19-22H2,1-4H3,(H,37,41)/t23-,24+,25+,30+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	OMPYFAIFRLVIFJ-DUXAABNJSA-N	621.732	C33H46F3N3O5		chebi:24995		lincs	LSM-22373;	;formula	C33H46F3N3O5
chebi:115481				2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]thio]-1-(1-piperidinyl)ethanone		InChI=1S/C15H16ClN3O2S/c16-12-7-3-2-6-11(12)14-17-18-15(21-14)22-10-13(20)19-8-4-1-5-9-19/h2-3,6-7H,1,4-5,8-10H2	GBPZFEGFFOATMH-UHFFFAOYSA-N	C1CCN(CC1)C(=O)CSC2=NN=C(O2)C3=CC=CC=C3Cl	337.826	C15H16ClN3O2S				lincs	LSM-26938;	;formula	C15H16ClN3O2S
chebi:98917				1-[(4S,7S,8R)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C	C28H37FN4O5	InChI=1S/C28H37FN4O5/c1-6-13-30-28(36)31-20-11-12-24-22(14-20)26(34)32(4)16-25(37-5)18(2)15-33(19(3)17-38-24)27(35)21-9-7-8-10-23(21)29/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H2,30,31,36)/t18-,19-,25-/m0/s1	528.617	IESMZGXEKVWDTA-MHPIHPPYSA-N		chebi:24995		lincs	LSM-10296;	;formula	C28H37FN4O5
chebi:66593				lucialdehyde B		(24E)-3,7-dioxolanosta-8,24-dien-26-al	KZOBOICRKKYGAQ-GOUGDUPLSA-N	C30H44O3	[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3=O)[C@H](C)CC\\C=C(/C)C=O	452.66860	InChI=1S/C30H44O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,24H,8,10-17H2,1-7H3/b19-9+/t20-,21-,24+,28-,29-,30+/m1/s1		chebi:17478	chebi:36130		reaxys	9238781;	;formula	C30H44O3;	;pmid	12045343	16378363
chebi:48107		chebi:7580	chebi:25545		nitric acid		O[N+]([O-])=O	acide nitrique	63.01280	hydroxidodioxidonitrogen	HONO2	trioxonitric acid	hydrogen nitrate	hydrogen trioxonitrate(1-)	azotic acid	[NO2(OH)]	acide azotique	Nitric acid	Salpetersaeure	InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4)	HNO3	GRYLNZFGIOXLOG-UHFFFAOYSA-N				wikipedia	Nitric_acid;	;kegg	D02313	C00244;	;gmelin	1576;	;formula	HNO3	63.01280;	;cas	7697-37-2;	;reaxys	3587310;	;pmid	23402861	22285512;	;metacyc	CPD-15028
chebi:18383		chebi:11419	chebi:19309	chebi:876		3-aminoalanine		Dpr	104.10790	2,3-Diaminopropanoate	Dap	2,3-diaminopropanoic acid	PECYZEOJVXMISF-UHFFFAOYSA-N	NCC(N)C(O)=O	2,3-diaminopropionic acid	C3H8N2O2	InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)	2,3-Diaminopropanoic acid	2,3-Diaminopropionate	2,3-Diaminopropionic acid		chebi:33706	chebi:35987	chebi:83925		kegg	C06393;	;formula	C3H8N2O2;	;cas	515-94-6;	;metacyc	CPD-1782;	;pmid	24144917	20480482;	;reaxys	1721398
chebi:49432				5-hydroxyectoine		InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1	158.15520	beta-hydroxyectoine	C6H10N2O3	(S,S)-2-methyl-5-hydroxy-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid	(4S,5S)-2-methyl-4-carboxy-5-hydroxy-3,4,5,6-tetrahydropyrimidine	(4S,5S)-5-HYDROXY-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID	KIIBBJKLKFTNQO-WHFBIAKZSA-N	(4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid	CC1=N[C@@H]([C@@H](O)CN1)C(O)=O	hydroxyectoine	4-pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-5-hydroxy-2-methyl-, (4S,5S)-		chebi:78715	chebi:35681	chebi:25384		pdbechem	6CS;	;kegg	C16432;	;pmid	16098972;	;formula	C6H10N2O3;	;reaxys	14124667
chebi:75784				1-O-(alpha-D-galactopyranosyl)-N-nonanoylphytosphingosine		alpha-GalCer (C9)	(2S,3S,4R)-1-O-(alpha-D-galactosyl)-N-nonanoyl-2-amino-1,3,4-octadecanetriol	InChI=1S/C33H65NO9/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-26(36)29(38)25(34-28(37)22-20-18-10-8-6-4-2)24-42-33-32(41)31(40)30(39)27(23-35)43-33/h25-27,29-33,35-36,38-41H,3-24H2,1-2H3,(H,34,37)/t25-,26+,27+,29-,30-,31-,32+,33-/m0/s1	N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]nonanamide	APBMWQDILBUFBL-BAHUXPPRSA-N	C33H65NO9	Galalpha-Cer(t18:0/9:0)	619.87050	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCC		chebi:59389		pmid	23898038;	;formula	C33H65NO9
chebi:103362				1-[[(3R,9R,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		C33H49N5O6	InChI=1S/C33H49N5O6/c1-22(2)34-33(42)37(6)20-30-23(3)19-38(24(4)21-39)31(40)28-18-27(36-32(41)35-26-13-8-7-9-14-26)15-16-29(28)44-25(5)12-10-11-17-43-30/h7-9,13-16,18,22-25,30,39H,10-12,17,19-21H2,1-6H3,(H,34,42)(H2,35,36,41)/t23-,24-,25+,30-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	611.773	YYAGCQUXHYGTOT-INVAMZEASA-N		chebi:24995		lincs	LSM-14706;	;formula	C33H49N5O6
chebi:18540				(2E,4Z)-2-hydroxy-6-oxoocta-2,4,7-trienoate		InChI=1S/C8H8O4/c1-2-6(9)4-3-5-7(10)8(11)12/h2-5,10H,1H2,(H,11,12)/p-1/b4-3-,7-5+	O\\C(=C\\C=C/C(=O)C=C)C([O-])=O	(2E,4Z)-2-Hydroxy-6-oxoocta-2,4,7-trienoate	BJIODCHLKBGSCT-QVXLNCAUSA-M	C8H7O4	167.13878		chebi:35976	chebi:36059		um-bbd_compid	c0226;	;formula	C8H7O4
chebi:104636				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27-,33-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	FHYFYPZRCDKSKV-BXWHCVCYSA-N	608.813	C35H52N4O5		chebi:24995		lincs	LSM-15999;	;formula	C35H52N4O5
chebi:100451				2-[(3R,6aS,8S,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]acetic acid methyl ester		COC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2)O	259.299	C12H21NO5	InChI=1S/C12H21NO5/c1-16-12(15)4-9-2-3-10-11(18-9)7-17-6-8(14)5-13-10/h8-11,13-14H,2-7H2,1H3/t8-,9+,10+,11-/m1/s1	FKMAUGDURCCEJG-VPOLOUISSA-N				lincs	LSM-11826;	;formula	C12H21NO5
chebi:80904				Valerosidatum		LANCLZFYVLANQS-RHMPUOGUSA-N	462.48810	C21H34O11	Valerosidate	CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@@](C)(O)[C@@H]12	InChI=1S/C21H34O11/c1-9(2)4-14(24)32-19-15-11(5-13(23)21(15,3)28)10(7-29-19)8-30-20-18(27)17(26)16(25)12(6-22)31-20/h7,9,11-13,15-20,22-23,25-28H,4-6,8H2,1-3H3/t11-,12-,13+,15-,16-,17+,18-,19+,20-,21-/m1/s1				kegg	C17068;	;formula	C21H34O11
chebi:41814				4,4'-dipyridyl disulfide		Di(4-pyridyl) disulfide	InChI=1S/C10H8N2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H	4,4'-Dipyridine disulfide	4,4'-dithiodipyridine	UHBAPGWWRFVTFS-UHFFFAOYSA-N	S(Sc1ccncc1)c1ccncc1	C10H8N2S2	4-Pyridyl disulfide	Bis(4-pyridyl) disulfide	Aldrithiol-4	4,4'-disulfanediyldipyridine	220.31400		chebi:35489		pdbechem	D4G;	;formula	C10H8N2S2;	;cas	2645-22-9;	;drugbank	DB07623;	;pmid	4025805;	;metacyc	CPD-9046;	;reaxys	154742
chebi:133599				1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion		PE(18:0/18:2(9Z,12Z))	C(CCCCCCCCCC)CCCCCCC(=O)OC[C@H](COP(=O)(OCC[NH3+])[O-])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC	1-octadecanoyl-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphoethanolamine zwitterion	744.035	2-azaniumylethyl (2R)-2-{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}-3-(octadecanoyloxy)propyl phosphate	InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,39H,3-11,13,15-17,19,21-38,42H2,1-2H3,(H,45,46)/b14-12-,20-18-/t39-/m1/s1	GPE(18:0/18:2)	1-stearoyl-2-linoleoyl-GPE	C41H78NO8P	GPE(18:0/18:2(9Z,12Z))	PE(18:0/18:2)	YDTWOEYVDRKKCR-KNERPIHHSA-N		chebi:75069	chebi:71728		formula	C41H78NO8P
chebi:88135				N-acetylmethionine sulfone		C7H13NO5S	IVORICMEPQUECP-LURJTMIESA-N	223.248	C(=O)([C@@H](NC(C)=O)CCS(C)(=O)=O)O	(2S)-2-acetamido-4-(methanesulfonyl)butanoic acid	N-acetyl-L-methionine sulfone	InChI=1S/C7H13NO5S/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1		chebi:21545	chebi:48927		formula	C7H13NO5S
chebi:112894				2-[2-(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)ethylidene]-3-phenyl-1H-quinazolin-4-one		C22H16N2O3	C1=CC=C(C=C1)N2C(=CC=C3C=CC(=O)C(=C3)O)NC4=CC=CC=C4C2=O	JIPLKCJPMPDGFI-UHFFFAOYSA-N	InChI=1S/C22H16N2O3/c25-19-12-10-15(14-20(19)26)11-13-21-23-18-9-5-4-8-17(18)22(27)24(21)16-6-2-1-3-7-16/h1-14,23,26H	356.375				lincs	LSM-24304;	;formula	C22H16N2O3
chebi:34245				2,5-dichloroaniline		2,5-dichlorobenzenamine	162.01604	C6H5Cl2N	2-amino-1,4-dichlorobenzene	AVYGCQXNNJPXSS-UHFFFAOYSA-N	Nc1cc(Cl)ccc1Cl	1-Amino-2,5-dichlorobenzene	2,5-DCA	2,5-dichloroaniline	InChI=1S/C6H5Cl2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2	2,5-Dichloroaniline	2,5-Dichloranilin	2,5-dichloro-1-aminobenzene	2,5-dichlorobenzeneamine		chebi:23696		cas	95-82-9;	;kegg	C14712;	;formula	C6H5Cl2N;	;gmelin	601975;	;beilstein	1447438;	;pmid	1276995;	;reaxys	1447438
chebi:97149				LSM-8528		C1COCCN1C(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CC=CC=C5)[C@@H]2N3CC6=CN=CC=C6)CO	C28H30N4O4	486.563	InChI=1S/C28H30N4O4/c33-18-22-24-17-32-23(9-8-21(27(32)34)20-6-2-1-3-7-20)26(31(24)16-19-5-4-10-29-15-19)25(22)28(35)30-11-13-36-14-12-30/h1-10,15,22,24-26,33H,11-14,16-18H2/t22-,24-,25+,26+/m1/s1	UHLPFNSCOMKACG-BPHNFWMXSA-N				lincs	LSM-8528;	;formula	C28H30N4O4
chebi:111506				3-deoxypentitol		VHDMXHLHMMROPO-UHFFFAOYSA-N	1,2,4,5-pentanetetrol	136.147	pentane-1,2,4,5-tetrol	C(C(CO)O)C(CO)O	InChI=1S/C5H12O4/c6-2-4(8)1-5(9)3-7/h4-9H,1-3H2	3-deoxypentitol	C5H12O4	1,2,4,5-tetrahydroxypentane				reaxys	1720011;	;formula	C5H12O4
chebi:130367				(6S,7R,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C1[C@@H]2[C@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br	CPZPDKPINUWRBY-NQBHXWOUSA-N	311.174	C13H15BrN2O2	InChI=1S/C13H15BrN2O2/c14-9-3-1-8(2-4-9)13-10-5-15-6-12(18)16(10)11(13)7-17/h1-4,10-11,13,15,17H,5-7H2/t10-,11-,13-/m1/s1				lincs	LSM-41916;	;formula	C13H15BrN2O2
chebi:110258				2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		391.462	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)N(C)C	QAHMIWPLJULOCY-IDVHHABFSA-N	C20H29N3O5	InChI=1S/C20H29N3O5/c1-22(2)10-18(25)21-12-5-6-16-14(7-12)15-8-13(9-19(26)23(3)4)27-17(11-24)20(15)28-16/h5-7,13,15,17,20,24H,8-11H2,1-4H3,(H,21,25)/t13-,15+,17-,20-/m0/s1		chebi:22475		lincs	LSM-21707;	;formula	C20H29N3O5
chebi:114538				5,7-dibromo-6-methoxy-3-methyl-2-benzofurancarboxylic acid		InChI=1S/C11H8Br2O4/c1-4-5-3-6(12)10(16-2)7(13)9(5)17-8(4)11(14)15/h3H,1-2H3,(H,14,15)	C11H8Br2O4	363.986	CC1=C(OC2=C(C(=C(C=C12)Br)OC)Br)C(=O)O	KCROCFSAZNEFKQ-UHFFFAOYSA-N				lincs	LSM-25999;	;formula	C11H8Br2O4
chebi:17347		chebi:15214	chebi:45798	chebi:9461	chebi:26883		testosterone		Testosteron	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]	testosterona	InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1	testosterone	Androderm	288.42440	TESTOSTERONE	testosteronum	17beta-hydroxyandrost-4-en-3-one	Testosterone	MUMGGOZAMZWBJJ-DYKIIFRCSA-N	17beta-hydroxy-4-androsten-3-one	4-androsten-17beta-ol-3-one	17beta-Hydroxy-4-androsten-3-one	C19H28O2		chebi:47788		wikipedia	Testosterone;	;pdbechem	TES;	;kegg	C00535	D00075;	;formula	C19H28O2;	;lipid_maps_instance	LMST02020002;	;cas	58-22-0;	;knapsack	C00003675;	;reaxys	1915399;	;beilstein	1915399	3653705;	;hmdb	HMDB00234;	;gmelin	538843;	;drugbank	DB00624;	;pmid	18900503	24498482	11786693	10438974
chebi:78215		chebi:86461		1-hexanoyl-sn-glycero-3-phosphocholine		1-hexanoyl-sn-glycero-3-phosphocholine	WDNDPXJAUNUOFK-CYBMUJFWSA-N	355.36430	LPC(6:0/0:0)	PC(6:0/0:0)	CCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C	C14H30NO7P	InChI=1S/C14H30NO7P/c1-5-6-7-8-14(17)20-11-13(16)12-22-23(18,19)21-10-9-15(2,3)4/h13,16H,5-12H2,1-4H3/t13-/m1/s1	(2R)-3-(hexanoyloxy)-2-hydroxypropyl 2-(trimethylazanumyl)ethyl phosphate	(2R)-3-(hexanoyloxy)-2-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate		chebi:58168	chebi:87656	chebi:85563		hmdb	HMDB29207;	;reaxys	1893405;	;formula	C14H30NO7P;	;lipid_maps_instance	LMGP01050062
chebi:101503				(2R,3R,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-1-[2-(4-morpholinyl)-1-oxoethyl]-2-azetidinecarbonitrile		C23H24FN3O3	InChI=1S/C23H24FN3O3/c24-19-3-1-2-18(12-19)16-4-6-17(7-5-16)23-20(13-25)27(21(23)15-28)22(29)14-26-8-10-30-11-9-26/h1-7,12,20-21,23,28H,8-11,14-15H2/t20-,21-,23+/m0/s1	409.454	DLEHFJVYHARQFS-QNWVGRARSA-N	C1COCCN1CC(=O)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CC(=CC=C4)F)CO				lincs	LSM-12866;	;formula	C23H24FN3O3
chebi:53775				tergitol NP-9		p-Nonylphenyl polyethylene glycol ether	CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1	26-(4-nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol	InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3	616.82350	FBWNMEQMRUMQSO-UHFFFAOYSA-N	Nonoxynol 9	C33H60O10	Nonaethylene glycol mono(nonylphenyl) ether	Tergitol NP9	PEG-9 Nonyl phenyl ether	26-(Nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol	Nonylphenol octa(oxyethylene) ethanol	Nonaethylene glycol nonylphenyl ether	Polyoxyethylene (9) nonyl phenyl ether		chebi:53774		wikipedia	Nonoxynol-9;	;beilstein	2031786;	;lincs	LSM-3971;	;kegg	D06490;	;formula	C33H60O10
chebi:49928		chebi:49927	chebi:30025		tetracyanonickelate(2-)		FUWOSUXMFKRUSS-UHFFFAOYSA-N	[Ni(CN)4](2-)	InChI=1S/4CN.Ni/c4*1-2;/q;;;;-2	N#C[Ni--](C#N)(C#N)C#N	C4N4Ni	tetracyanidonickelate(2-)	(SP-4-1)-tetrakis(cyano-C)nickelate(2-)	162.76316	tetracyanonickelate	tetracyanidonickelate(II)	TETRACYANONICKELATE ION				cas	48042-08-6;	;pdbechem	TCN;	;gmelin	3182	3181;	;formula	C4N4Ni	162.76316;	;molbase	93
chebi:103584				N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C32H47N5O6	InChI=1S/C32H47N5O6/c1-21(2)34-32(41)35-26-10-11-28-27(17-26)31(40)37(23(4)20-38)18-22(3)29(42-16-8-7-9-24(5)43-28)19-36(6)30(39)25-12-14-33-15-13-25/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H2,34,35,41)/t22-,23+,24-,29-/m0/s1	597.747	TYGOPRMPKRHVEQ-MVPDCNEZSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3		chebi:24995		lincs	LSM-14928;	;formula	C32H47N5O6
chebi:17415		chebi:19385	chebi:938	chebi:11454		2,5-dioxopentanoic acid		2,5-Dioxopentanoate	VHKNBDIQDAXGBL-UHFFFAOYSA-N	130.09874	2,5-dioxopentanoic acid	InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)	C5H6O4	2-Oxoglutarate semialdehyde	[H]C(=O)CCC(=O)C(O)=O		chebi:17478	chebi:35951		pdbechem	DO4;	;kegg	C00433;	;formula	C5H6O4
chebi:31164				Acetomenaphthone		Acetomenaphthone	C15H14O4				cas	573-20-6;	;kegg	D01676;	;formula	C15H14O4
chebi:59497				beta-D-galactofuranose		AVVWPBAENSWJCB-DGPNFKTASA-N	[H][C@]1(O[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO	C6H12O6	beta-D-galactofuranose	180.15590	InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6-/m1/s1		chebi:12936		beilstein	1723612;	;formula	C6H12O6
chebi:106969				1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		584.748	C32H48N4O6	InChI=1S/C32H48N4O6/c1-22-19-36(23(2)21-37)31(38)28-18-26(34(4)5)13-16-29(28)42-24(3)10-8-9-17-41-30(22)20-35(6)32(39)33-25-11-14-27(40-7)15-12-25/h11-16,18,22-24,30,37H,8-10,17,19-21H2,1-7H3,(H,33,39)/t22-,23-,24+,30+/m0/s1	IYJPIDGCXVWPNR-GBXOJDCZSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-18323;	;formula	C32H48N4O6
chebi:129134				[(8S,9R,10S)-9-[4-(4-fluorophenyl)phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		DFXXWLCMZUFDSQ-YPAWHYETSA-N	CN1CCCCN2[C@H](C1)[C@H]([C@H]2CO)C3=CC=C(C=C3)C4=CC=C(C=C4)F	354.462	C22H27FN2O	InChI=1S/C22H27FN2O/c1-24-12-2-3-13-25-20(14-24)22(21(25)15-26)18-6-4-16(5-7-18)17-8-10-19(23)11-9-17/h4-11,20-22,26H,2-3,12-15H2,1H3/t20-,21-,22-/m1/s1				lincs	LSM-40685;	;formula	C22H27FN2O
chebi:22385		chebi:10241		alpha-D-glucan		alpha-D-glucans		chebi:37163		
chebi:105588				N-(1,3-dioxo-5-isoindolyl)butanamide		HYNFGUHAYZBBCE-UHFFFAOYSA-N	InChI=1S/C12H12N2O3/c1-2-3-10(15)13-7-4-5-8-9(6-7)12(17)14-11(8)16/h4-6H,2-3H2,1H3,(H,13,15)(H,14,16,17)	232.236	C12H12N2O3	CCCC(=O)NC1=CC2=C(C=C1)C(=O)NC2=O		chebi:82851		lincs	LSM-16951;	;formula	C12H12N2O3
chebi:68678				UDP-N-acetyl-alpha-D-mannosamine		UDP-acetylmannosamine	uridine diphosphate N-acetylmannosamine	UDP-N-acetyl-D-mannosamine	LFTYTUAZOPRMMI-ZYQOOJPVSA-N	C17H27N3O17P2	CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	607.35370	UDP-ManNAc	InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10+,11-,12-,13-,14-,15-,16-/m1/s1	uridine 5'-[3-(2-acetamido-2-deoxy-alpha-D-mannopyranosyl) dihydrogen diphosphate]		chebi:16287		kegg	C01170	G11112;	;formula	C17H27N3O17P2;	;cas	26575-17-7;	;reaxys	877796;	;pmid	15210128;	;knapsack	C00019345;	;metacyc	UDP-MANNAC
chebi:73779				Gly-Pro zwitterion		(2S)-1-(ammonioacetyl)pyrrolidine-2-carboxylate	Gly-L-Pro zwitterion	172.18180	(2S)-1-(azaniumylacetyl)pyrrolidine-2-carboxylate	glycylproline zwitterion	C7H12N2O3	glycyl-L-proline	GP zwitterion	KZNQNBZMBZJQJO-YFKPBYRVSA-N	InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1	glycyl-L-proline zwitterion	[NH3+]CC(=O)N1CCC[C@H]1C([O-])=O		chebi:60466		metacyc	CPD-10814;	;formula	C7H12N2O3
chebi:69767				Brachystemin I		InChI=1S/C43H55N9O10/c1-23-37(56)45-22-34(55)47-30(19-26-11-5-4-6-12-26)38(57)49-35(24(2)53)41(60)50-36(25(3)54)43(62)52-18-10-16-33(52)40(59)48-31(20-27-21-44-29-14-8-7-13-28(27)29)42(61)51-17-9-15-32(51)39(58)46-23/h4-8,11-14,21,23-25,30-33,35-36,44,53-54H,9-10,15-20,22H2,1-3H3,(H,45,56)(H,46,58)(H,47,55)(H,48,59)(H,49,57)(H,50,60)/t23-,24+,25+,30-,31-,32-,33-,35-,36-/m0/s1	C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC1=O)[C@@H](C)O	857.95110	KADRLXHCWSLEIB-HPAXBWHASA-N	cyclo(Pro-Ala-Gly-Phe-Thr-Thr-Pro-Trp)	C43H55N9O10		chebi:23449		pmid	21634415;	;formula	C43H55N9O10
chebi:122003				6-chloro-2-[(1H-1,2,4-triazol-5-ylthio)methyl]imidazo[1,2-a]pyridine		265.723	C10H8ClN5S	InChI=1S/C10H8ClN5S/c11-7-1-2-9-14-8(4-16(9)3-7)5-17-10-12-6-13-15-10/h1-4,6H,5H2,(H,12,13,15)	C1=CC2=NC(=CN2C=C1Cl)CSC3=NC=NN3	KUPAUUGPMCWERI-UHFFFAOYSA-N				lincs	LSM-33446;	;formula	C10H8ClN5S
chebi:107313				N-(3-methyl-2-pyridinyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide		C20H20N2O3	CC1=C(N=CC=C1)NC(=O)COC2=CC3=C(C=C2)OC4=C3CCCC4	InChI=1S/C20H20N2O3/c1-13-5-4-10-21-20(13)22-19(23)12-24-14-8-9-18-16(11-14)15-6-2-3-7-17(15)25-18/h4-5,8-11H,2-3,6-7,12H2,1H3,(H,21,22,23)	WIGPXJAJZITWLJ-UHFFFAOYSA-N	336.385				lincs	LSM-18667;	;formula	C20H20N2O3
chebi:83222				methyl (S)-lactate		InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3/t3-/m0/s1	methyl (2S)-2-hydroxypropanoate	C4H8O3	methyl (2S)-2-hydroxypropionate	(-)-methyl lactate	L-lactate methyl ester	(-)-2-hydroxypropionic acid methyl ester	L-methyl lactate	(S)-(-)-lactic acid methyl ester	COC(=O)[C@H](C)O	methyl (S)-2-hydroxypropionate	(S)-methyl lactate	LPEKGGXMPWTOCB-VKHMYHEASA-N	(-)-lactic acid methyl ester	methyl (2S)-lactate	methyl L-lactate	104.10450	L-lactic acid methyl ester	methyl (S)-(-)-lactate	(-)-2-hydroxypropanoic acid methyl ester	(S)-lactic acid methyl ester	methyl (S)-2-hydroxypropanoate		chebi:83221		cas	27871-49-4;	;reaxys	1720587;	;formula	C4H8O3;	;pmid	10835235
chebi:132511				alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc-diphosphodolichol(2-)		alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc(PP-Dol)(2-)	(C5H8)n.C54H92N2O32P2	0.0	alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc-diphosphodolichol		chebi:57570	chebi:61937		metacyc	CPD-5162;	;formula	(C5H8)n.C54H92N2O32P2
chebi:36284				lythranidine		425.56044	lythranidine	C26H35NO4	[H][C@@]12CCC[C@]([H])(C[C@@H](O)CCc3ccc(OC)c(c3)-c3cc(CC[C@H](O)C1)ccc3O)N2	IMHNVGKPQLKSHM-CZYKHXBRSA-N	InChI=1S/C26H35NO4/c1-31-26-12-8-18-6-10-22(29)16-20-4-2-3-19(27-20)15-21(28)9-5-17-7-11-25(30)23(13-17)24(26)14-18/h7-8,11-14,19-22,27-30H,2-6,9-10,15-16H2,1H3/t19-,20-,21+,22+/m1/s1				cas	70832-04-1;	;beilstein	1555440;	;formula	C26H35NO4
chebi:21415				L-tyrosyl ester		L-tyrosine esters	180.181	C9H10NO3R	L-tyrosine ester	C=1(C[C@@H](C(O*)=O)N)C=CC(O)=CC1	L-tyrosyl esters		chebi:46874		pmid	24667307;	;formula	C9H10NO3R
chebi:109282				3-(phenylmethyl)-1H-quinoxalin-2-one		236.269	InChI=1S/C15H12N2O/c18-15-14(10-11-6-2-1-3-7-11)16-12-8-4-5-9-13(12)17-15/h1-9H,10H2,(H,17,18)	C1=CC=C(C=C1)CC2=NC3=CC=CC=C3NC2=O	XEVRCXXOIPCZGJ-UHFFFAOYSA-N	C15H12N2O				lincs	LSM-20679;	;formula	C15H12N2O
chebi:115566				3-pyridinecarboxylic acid [2-(2-furanyl)-4-oxo-1-benzopyran-3-yl] ester		333.295	JFTJURXXWDEBAZ-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=O)C(=C(O2)C3=CC=CO3)OC(=O)C4=CN=CC=C4	C19H11NO5	InChI=1S/C19H11NO5/c21-16-13-6-1-2-7-14(13)24-17(15-8-4-10-23-15)18(16)25-19(22)12-5-3-9-20-11-12/h1-11H				lincs	LSM-27023;	;formula	C19H11NO5
chebi:16222		chebi:20945	chebi:4131	chebi:12930	chebi:57686		D-galacto-hexodialdose		O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C=O	C6H10O6	D-galacto-Hexodialdose	InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1-6,9-12H/t3-,4+,5+,6-	178.14000	VYPPEYAOCURAAE-GUCUJZIJSA-N	D-galacto-hexodialdose				beilstein	2440950;	;kegg	C03269;	;formula	C6H10O6
chebi:46242				1-beta-D-ribofuranosylpyridine-2,4(1H,3H)-dione		C10H13NO6	1-((2R,3R,4S,5R)-TETRAHYDRO-3,4-DIHYDROXY-5-(HYDROXYMETHYL)FURAN-2-YL)PYRIDINE-2,4(1H,3H)-DIONE	WIRVQQCUKDPURA-PEBGCTIMSA-N	InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-2,6,8-10,12,15-16H,3-4H2/t6-,8-,9-,10-/m1/s1	[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)C([H])([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H]	243.21336	1-beta-D-ribofuranosylpyridine-2,4(1H,3H)-dione		chebi:47896		pdbechem	URD;	;formula	C10H13NO6
chebi:57987				2-hydroxyadipate(2-)		2-hydroxyhexanedioate(2-)	2-hydroxyhexanedioate	2-hydroxyhexanedioate dianion	InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2	OC(CCCC([O-])=O)C([O-])=O	160.12470	OTTXIFWBPRRYOG-UHFFFAOYSA-L	C6H8O5	2-hydroxyadipate dianion		chebi:28965		formula	C6H8O5
chebi:81807				Quizalofop-ethyl		C19H17ClN2O4	OSUHJPCHFDQAIT-UHFFFAOYSA-N	372.80200	InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3	CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1		chebi:35618		cas	76578-14-8;	;kegg	C18530;	;formula	C19H17ClN2O4
chebi:133532				methyl-4-hydroxybenzoate O-sulfate		C=1(C=CC(=CC1)C(OC)=O)OS(O)(=O)=O	232.212	InChI=1S/C8H8O6S/c1-13-8(9)6-2-4-7(5-3-6)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)	IBEAHXYYSZWGED-UHFFFAOYSA-N	methyl-4-hydroxybenzoate sulfate	methyl 4-(sulfooxy)benzoate	C8H8O6S		chebi:36054	chebi:37919	chebi:25248		formula	C8H8O6S
chebi:15563		chebi:18514	chebi:10830		D-erythro-isocitrate(3-)		InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4-/m0/s1	189.09970	C6H5O7	threo-DS-isocitrate	(1S,2S)-1-hydroxypropane-1,2,3-tricarboxylate	O[C@@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O	ODBLHEXUDAPZAU-OKKQSCSOSA-K		chebi:16087		kegg	C04617;	;formula	C6H5O7
chebi:84201				12-hydroxyoctadecanoate		12-hydroxyoctadecanoate	ULQISTXYYBZJSJ-UHFFFAOYSA-M	CCCCCCC(O)CCCCCCCCCCC([O-])=O	12-hydroxystearate	C18H35O3	299.46920	InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1		chebi:59835	chebi:57560		reaxys	6273653;	;formula	C18H35O3;	;pmid	15984864
chebi:68940				Hinesol beta-D-fucopyranoside, (rel)-		YIBWIRUWDREGPY-WVOJEKKCSA-N	C21H36O5	368.50750	InChI=1S/C21H36O5/c1-12-7-6-8-13(2)21(12)10-9-15(11-21)20(4,5)26-19-18(24)17(23)16(22)14(3)25-19/h7,13-19,22-24H,6,8-11H2,1-5H3/t13-,14+,15+,16-,17-,18+,19-,21+/m0/s1	C[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CCC=C3C)[C@H](O)[C@@H](O)[C@H]1O	rel-(2R,5S,10S)-6,10-Dimethyl-2-[(1-methyl-1-beta-D-fucopyranosyloxy)ethyl]spiro[4.5]dec-6-ene				pmid	22060189;	;formula	C21H36O5
chebi:5963				iridin		5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside	C24H26O13	InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1	522.45540	irigenin 7-O-glucoside	COc1cc(cc(O)c1OC)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c(O)c2c1=O	LNQCUTNLHUQZLR-OZJWLQQPSA-N	irigenin 7-O-beta-D-glucopyranoside		chebi:38756	chebi:22798	chebi:74630	chebi:38755		wikipedia	Iridin;	;kegg	C10465;	;formula	C24H26O13;	;lipid_maps_instance	LMPK12050415;	;cas	491-74-7;	;pmid	25204177	22388969	21465599;	;knapsack	C00010137;	;reaxys	71893
chebi:67888				Timosaponin A-III		C39H64O13	MMTWXUQMLQGAPC-YXOKLLKRSA-N	[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@]1([H])O[C@H](CO)[C@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1	740.91770				kegg	C17075;	;pmid	21370894;	;formula	C39H64O13
chebi:10696				(3S)-3-hydroxy-L-aspartic acid		InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1	149.10212	C4H7NO5	YYLQUHNPNCGKJQ-LWMBPPNESA-N	N[C@@H]([C@H](O)C(O)=O)C(O)=O	DL-threo-beta-Hydroxyaspartic acid	(3S)-3-hydroxy-L-aspartic acid	(2S,3S)-2-amino-3-hydroxybutanedioic acid		chebi:48423		beilstein	2046208;	;pdbechem	BHD;	;kegg	C11511;	;ymdb	YMDB00166;	;formula	C4H7NO5;	;cas	7298-99-9;	;pmid	22735334;	;knapsack	C00018064;	;reaxys	2046208
chebi:5265				Galegine		UVMLHMAIUVSYOL-UHFFFAOYSA-N	InChI=1S/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9)	CC(C)=CCNC(N)=N	C6H13N3	Galegine	127.188				cas	543-83-9;	;kegg	C08303;	;knapsack	C00001410;	;formula	C6H13N3
chebi:47953				aldehydo-D-glucuronic acid		[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O	IAJILQKETJEXLJ-QTBDOELSSA-N	InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1	194.13940	D-glucuronic acid	aldehydo-D-glucuronic acid	(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid	C6H10O7		chebi:4178		beilstein	1727083	2050314;	;pdbechem	REL;	;kegg	C16245;	;formula	C6H10O7;	;gmelin	1876650;	;cas	6556-12-3;	;knapsack	C00001123
chebi:121001				N-(2-pyridinyl)-2-[[5-(3-pyridinyl)-1,3,4-oxadiazol-2-yl]thio]acetamide		InChI=1S/C14H11N5O2S/c20-12(17-11-5-1-2-7-16-11)9-22-14-19-18-13(21-14)10-4-3-6-15-8-10/h1-8H,9H2,(H,16,17,20)	C1=CC=NC(=C1)NC(=O)CSC2=NN=C(O2)C3=CN=CC=C3	C14H11N5O2S	313.336	AEKHNNIENKHATR-UHFFFAOYSA-N				lincs	LSM-32444;	;formula	C14H11N5O2S
chebi:131254				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		593.736	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@@H](C)CO	C32H39N3O6S	JFKKEIVDTMFBMW-FSGGQHMVSA-N	InChI=1S/C32H39N3O6S/c1-22-10-13-28(14-11-22)42(39,40)34(4)20-30-23(2)19-35(24(3)21-36)32(38)18-26-17-27(12-15-29(26)41-30)33-31(37)16-25-8-6-5-7-9-25/h5-15,17,23-24,30,36H,16,18-21H2,1-4H3,(H,33,37)/t23-,24+,30-/m1/s1		chebi:35358		lincs	LSM-20316;	;formula	C32H39N3O6S
chebi:104231				1-[2-[(4-methylphenyl)thio]ethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine		InChI=1S/C23H32N2O3S/c1-18-5-8-20(9-6-18)29-16-15-24-11-13-25(14-12-24)17-19-7-10-21(26-2)23(28-4)22(19)27-3/h5-10H,11-17H2,1-4H3	C23H32N2O3S	CC1=CC=C(C=C1)SCCN2CCN(CC2)CC3=C(C(=C(C=C3)OC)OC)OC	416.579	MAXODDXKVCZCAU-UHFFFAOYSA-N				lincs	LSM-15595;	;formula	C23H32N2O3S
chebi:16742		chebi:7787	chebi:25720	chebi:44781		orotic acid		Uracil-6-carboxylic acid	156.09630	Orotsaeure	OROTIC ACID	C5H4N2O4	InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)	OC(=O)c1cc(=O)[nH]c(=O)[nH]1	Orotic acid	PXQPEWDEAKTCGB-UHFFFAOYSA-N	2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid		chebi:26447		wikipedia	Orotic_acid;	;pdbechem	ORO;	;kegg	D00055	C00295;	;formula	C5H4N2O4;	;cas	65-86-1;	;metacyc	OROTATE;	;knapsack	C00019689;	;reaxys	383901;	;beilstein	383901;	;hmdb	HMDB00226;	;gmelin	101990;	;drugbank	DB02262;	;pmid	11059538	7264771	22371390	22285839	22019295	22707164	22307261	22770225	22634191	22863860
chebi:72300				globostellatate A(1-)		C32H43O7	globostellatate A anion	InChI=1S/C32H44O7/c1-19(10-9-15-29(4,5)38)11-12-22(34)20(2)27-23(35)18-25-30(6)17-14-26(39-21(3)33)32(8,28(36)37)24(30)13-16-31(25,27)7/h9-12,15,24-26,38H,13-14,16-18H2,1-8H3,(H,36,37)/p-1/b12-11+,15-9+,19-10+,27-20+/t24-,25+,26-,30+,31+,32-/m1/s1	FCEBMUDWBVZUAU-JZOYBAOCSA-M	539.67960	(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-(acetyloxy)-3-[(4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylate	[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\\C3=C(\\C)C(=O)\\C=C\\C(C)=C\\C=C\\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O		chebi:35979		formula	C32H43O7
chebi:95721				3-(1,3-benzodioxol-5-yl)-1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C24H34N6O6	InChI=1S/C24H34N6O6/c1-16-10-30(17(2)13-31)23(32)5-4-8-29-11-19(26-27-29)14-34-22(16)12-28(3)24(33)25-18-6-7-20-21(9-18)36-15-35-20/h6-7,9,11,16-17,22,31H,4-5,8,10,12-15H2,1-3H3,(H,25,33)/t16-,17+,22+/m0/s1	502.564	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)N=N2)[C@H](C)CO	DEGZSTUNWMGQCY-GSHUGGBRSA-N		chebi:24995		lincs	LSM-7100;	;formula	C24H34N6O6
chebi:102385				(2S,3S,3aR,9bR)-1-ethyl-7-(4-fluorophenyl)-3-(hydroxymethyl)-N-[2-(1-methyl-4-imidazolyl)ethyl]-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C26H30FN5O3	CCN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=C(C=C4)F)[C@@H]([C@H]1C(=O)NCCC5=CN(C=N5)C)CO	QCFMKJOQGAVCFD-ZQRMPTRQSA-N	InChI=1S/C26H30FN5O3/c1-3-31-23-20(21(14-33)24(31)25(34)28-11-10-18-12-30(2)15-29-18)13-32-22(23)9-8-19(26(32)35)16-4-6-17(27)7-5-16/h4-9,12,15,20-21,23-24,33H,3,10-11,13-14H2,1-2H3,(H,28,34)/t20-,21-,23+,24-/m0/s1	479.547				lincs	LSM-13736;	;formula	C26H30FN5O3
chebi:15966		chebi:21023	chebi:4183		D-glutamic acid		D-Glutaminic acid	(2R)-2-aminopentanedioic acid	glutamic acid D-form	D-2-Aminoglutaric acid	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1	WHUUTDBJXJRKMK-GSVOUGTGSA-N	N[C@H](CCC(O)=O)C(O)=O	DGL	C5H9NO4	D-Glutaminsaeure	D-Glutamic acid	147.12930	(R)-2-aminopentanedioic acid	D-glutamic acid		chebi:18237	chebi:16733		beilstein	1723800;	;pdbechem	DGL;	;kegg	C00217;	;hmdb	HMDB03339;	;gmelin	201189;	;formula	C5H9NO4;	;cas	6893-26-1;	;drugbank	DB02517;	;reaxys	1723800;	;knapsack	C00019577;	;metacyc	D-GLT
chebi:98590				(2R,3S,4R)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile		282.313	InChI=1S/C17H15FN2O/c18-14-3-1-2-13(8-14)11-4-6-12(7-5-11)17-15(9-19)20-16(17)10-21/h1-8,15-17,20-21H,10H2/t15-,16-,17-/m0/s1	C17H15FN2O	C1=CC(=CC(=C1)F)C2=CC=C(C=C2)[C@@H]3[C@@H](N[C@H]3C#N)CO	WYIJFLWERXFFKQ-ULQDDVLXSA-N				lincs	LSM-9969;	;formula	C17H15FN2O
chebi:18361		chebi:13420	chebi:42009		diphosphate(4-)		mu-oxido-bis(trioxidophosphate)(4-)	PPi	Pyrophosphate	[O-]P([O-])(=O)OP([O-])([O-])=O	Diphosphate	Diphosphat	diphosphate	XPPKVPWEQAFLFU-UHFFFAOYSA-J	P2O7(4-)	pyrophosphate ion	mu-oxo-hexaoxodiphosphate	DIPHOSPHATE	173.94332	InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4	Pyrophosphat	O7P2	[O3POPO3](4-)				cas	14000-31-8;	;pdbechem	DPO;	;kegg	C00013;	;gmelin	26938;	;formula	O7P2
chebi:95065				2-cyano-N-(2,5-dibromophenyl)-3-hydroxy-2-butenamide		C11H8Br2N2O2	CC(=C(C#N)C(=O)NC1=C(C=CC(=C1)Br)Br)O	InChI=1S/C11H8Br2N2O2/c1-6(16)8(5-14)11(17)15-10-4-7(12)2-3-9(10)13/h2-4,16H,1H3,(H,15,17)	360.001	UVSVTDVJQAJIFG-UHFFFAOYSA-N		chebi:13248		lincs	LSM-6315;	;formula	C11H8Br2N2O2
chebi:132577				phosphatidylcholine 36:8		C44H72NO8P	PC(36:8)	Phosphatidylcholine(36:8)	PC 36:8	311.226	[C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]	GPCho(36:8)		chebi:57643		formula	C44H72NO8P
chebi:87349				(18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoate		InChI=1S/C36H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-35H2,1H3,(H,37,38)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18-	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCC([O-])=O	36:5(n-6)	C36:5(omega-6)	HWGJWXQWJQVPRP-WMPRHZDHSA-M	525.86890	36:5n-6	(18Z,21Z,24Z,27Z,30Z)-hexatriaconta-18,21,24,27,30-pentaenoate	C36H61O2		chebi:78091		formula	C36H61O2
chebi:458				(alpha-D-glucosyl)2-(alpha-D-mannosyl)8-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol		(alpha-D-Glucosyl)2-(alpha-D-mannosyl)8-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol		chebi:18341		kegg	C05871
chebi:65963				gigantrionenin		HASWAOYLTAODRS-VKJZEEHVSA-N	C37H66O6	InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-33(38)34(39)26-27-35(40)36-28-25-32(43-36)23-20-17-15-16-19-22-31-29-30(2)42-37(31)41/h14,18,29-30,32-36,38-40H,3-13,15-17,19-28H2,1-2H3/b18-14-/t30-,32+,33+,34+,35-,36-/m0/s1	(5S)-5-methyl-3-(7-{(2R,5S)-5-[(1S,4R,5R,8Z)-1,4,5-trihydroxyhenicos-8-en-1-yl]tetrahydrofuran-2-yl}heptyl)furan-2(5H)-one	606.91630	[H][C@]1(CC[C@@H](CCCCCCCC2=C[C@H](C)OC2=O)O1)[C@@H](O)CC[C@@H](O)[C@H](O)CC\\C=C/CCCCCCCCCCCC		chebi:35681	chebi:50523		pmid	1479382;	;formula	C37H66O6;	;reaxys	7630200
chebi:117505				2-[(1R,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		471.522	C25H30FN3O5	AANFNNZNKVIOFO-PMTIONAUSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC(=CC=C4)F	InChI=1S/C25H30FN3O5/c1-29(2)13-24(32)28-17-6-7-21-19(9-17)20-10-18(33-22(14-30)25(20)34-21)11-23(31)27-12-15-4-3-5-16(26)8-15/h3-9,18,20,22,25,30H,10-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,20+,22+,25-/m0/s1		chebi:22475		lincs	LSM-28954;	;formula	C25H30FN3O5
chebi:92942				2-(dichloromethyl)-4-(ethylthio)-6-phenyl-1,3,5-triazine		300.208	C12H11Cl2N3S	InChI=1S/C12H11Cl2N3S/c1-2-18-12-16-10(8-6-4-3-5-7-8)15-11(17-12)9(13)14/h3-7,9H,2H2,1H3	CCSC1=NC(=NC(=N1)C(Cl)Cl)C2=CC=CC=C2	UHWSJFLFFIEREG-UHFFFAOYSA-N		chebi:16385		lincs	LSM-3196;	;formula	C12H11Cl2N3S
chebi:124412				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide		530.744	InChI=1S/C30H50N4O4/c1-22-18-34(23(2)21-35)30(37)17-25-16-26(31-29(36)12-9-15-32(3)4)13-14-27(25)38-28(22)20-33(5)19-24-10-7-6-8-11-24/h13-14,16,22-24,28,35H,6-12,15,17-21H2,1-5H3,(H,31,36)/t22-,23+,28-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3CCCCC3)[C@@H](C)CO	XTYMFXBEGHIJAG-AWVRMFGXSA-N	C30H50N4O4				lincs	LSM-35854;	;formula	C30H50N4O4
chebi:62044				(20R)-20-(carboxymethyl)oxypregn-4-en-3-one		374.51370	{[(20R)-3-oxopregn-4-en-20-yl]oxy}acetic acid	VUKWZNZHAKAFNU-LBPUPLFVSA-N	(20R)-20-hydroxypregn-4-en-3-one carboxymethyl ether	InChI=1S/C23H34O4/c1-14(27-13-21(25)26)18-6-7-19-17-5-4-15-12-16(24)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,14,17-20H,4-11,13H2,1-3H3,(H,25,26)/t14-,17+,18-,19+,20+,22+,23-/m1/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@H](C)OCC(O)=O	C23H34O4		chebi:47909	chebi:25384		pmid	8496956;	;formula	C23H34O4
chebi:44239				4-(\{[(4-methylpiperazin-1-yl)amino]carbothioyl\}amino)benzenesulfonamide		4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE	4-{[(4-methylpiperazin-1-yl)carbamothioyl]amino}benzenesulfonamide	329.44376	BPPLIZHQOIGRPZ-UHFFFAOYSA-N	InChI=1S/C12H19N5O2S2/c1-16-6-8-17(9-7-16)15-12(20)14-10-2-4-11(5-3-10)21(13,18)19/h2-5H,6-9H2,1H3,(H2,13,18,19)(H2,14,15,20)	C12H19N5O2S2	[H]N([H])S(=O)(=O)c1c([H])c([H])c(N([H])C(=S)N([H])N2C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C2([H])[H])c([H])c1[H]		chebi:35358		pdbechem	MPX;	;formula	C12H19N5O2S2
chebi:124660				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		484.611	IDOMJCFPTXQKSJ-RZQQEMMASA-N	InChI=1S/C22H36N4O6S/c1-14(2)23-22(29)24-18-7-8-19-17(9-18)10-21(28)26(16(4)13-27)11-15(3)20(32-19)12-25(5)33(6,30)31/h7-9,14-16,20,27H,10-13H2,1-6H3,(H2,23,24,29)/t15-,16+,20+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	C22H36N4O6S		chebi:35618		lincs	LSM-36102;	;formula	C22H36N4O6S
chebi:100584				(2S,3S,3aR,9bR)-7-(2-fluorophenyl)-3-(hydroxymethyl)-2-[(4-methyl-1-piperazinyl)-oxomethyl]-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		CCCN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=CC=C4F)[C@@H]([C@H]1C(=O)N5CCN(CC5)C)CO	InChI=1S/C26H33FN4O3/c1-3-10-30-23-19(20(16-32)24(30)26(34)29-13-11-28(2)12-14-29)15-31-22(23)9-8-18(25(31)33)17-6-4-5-7-21(17)27/h4-9,19-20,23-24,32H,3,10-16H2,1-2H3/t19-,20-,23+,24-/m0/s1	468.565	C26H33FN4O3	USYUKGCDRIQXPK-JVODISISSA-N				lincs	LSM-11958;	;formula	C26H33FN4O3
chebi:36114				chromenylium		131.15128	C9H7O	benzopyrylium	c1ccc2[o+]cccc2c1	chromenium	JPBGLQJDCUZXEF-UHFFFAOYSA-N	InChI=1S/C9H7O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H/q+1	chromenylium				wikipedia	Chromenylium#Chromenylium_ion;	;beilstein	1562952;	;reaxys	1562952;	;formula	C9H7O
chebi:86596				cis-coniferyl alcohol		JMFRWRFFLBVWSI-IHWYPQMZSA-N	COC=1C=C(/C=C\\CO)C=CC1O	InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2-	180.07864424399997	C10H12O3		chebi:51683		formula	C10H12O3
chebi:5270				Gallocatechin-(4alpha->8)-epigallocatechin		610.520	RTEDIEITOBJPNI-MMKMIGCXSA-N	Gallocatechin-(4alpha->8)-epigallocatechin	O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1cc(O)c(O)c(O)c1	InChI=1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2/t20-,24+,27+,28-,29-/m1/s1	C30H26O14				cas	68964-95-4;	;kegg	C10227;	;knapsack	C00002923;	;formula	C30H26O14
chebi:107784				N-cyclohexyl-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]thio]acetamide		InChI=1S/C19H26N4O2S/c1-23-17(12-14-8-10-16(25-2)11-9-14)21-22-19(23)26-13-18(24)20-15-6-4-3-5-7-15/h8-11,15H,3-7,12-13H2,1-2H3,(H,20,24)	374.502	UKAZHRMYRPVMJF-UHFFFAOYSA-N	CN1C(=NN=C1SCC(=O)NC2CCCCC2)CC3=CC=C(C=C3)OC	C19H26N4O2S		chebi:51683		lincs	LSM-19161;	;formula	C19H26N4O2S
chebi:48530				fumagalone		InChI=1S/C16H24O5/c1-10(2)5-6-12-15(3,21-12)14-13(20-4)11(18)7-8-16(14,19)9-17/h5,9,12-14,19H,6-8H2,1-4H3/t12-,13-,14-,15+,16+/m1/s1	UKNNCBXEELDDCU-SUJAAXHWSA-N	[H]C(=O)[C@@]1(O)CCC(=O)[C@@H](OC)[C@]1([H])[C@@]1(C)O[C@@H]1CC=C(C)C	C16H24O5	(1R,2S,3S)-1-hydroxy-3-methoxy-2-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-4-oxocyclohexanecarbaldehyde	296.35876		chebi:17478		beilstein	9500651;	;patent	FR2872511;	;formula	C16H24O5
chebi:80855				Callytriol C		InChI=1S/C23H24O3/c1-2-3-18-22(25)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-20-23(26)21-24/h1,3,10,12,18,22-26H,7,9,11,14,16,19,21H2/b12-10-,18-3-	348.43490	MCGQEEDLOVPSRE-WUYTVGJRSA-N	OCC(O)C#CC#CCCCC#CC#C\\C=C/CCCC(O)\\C=C/C#C	C23H24O3		chebi:2571		cas	185548-40-7;	;kegg	C17005;	;formula	C23H24O3
chebi:90932				cariprazine hydrochloride		GPPJWWMREQHLQT-BHQIMSFRSA-N	RGH-188 HCL	InChI=1S/C21H32Cl2N4O.ClH/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23;/h3-5,16-17H,6-15H2,1-2H3,(H,24,28);1H/t16-,17-;	N'-(trans-4-{2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl}cyclohexyl)-N,N-dimethylurea hydrochloride	cariprazine monohydrochloride	Cl.C1[C@H](CC[C@@H](C1)CCN2CCN(CC2)C=3C(=C(C=CC3)Cl)Cl)NC(N(C)C)=O	463.873	Vraylar	cariprazine.HCl	C21H33Cl3N4O				wikipedia	Cariprazine;	;kegg	D09876;	;formula	C21H33Cl3N4O;	;patent	WO2009104739	US2011059980	EP2251011;	;cas	1083076-69-0;	;drugbank	DB06016;	;pmid	26535019	26510944;	;reaxys	18784660
chebi:70066				Macrophyllionium		QVNYBASBMONTJV-WHLUUPBTSA-N	(1R,4R,6R,7S,8aR)-7-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-ethyl-4-methylspiro[3,5,6,7,8,8a-hexahydro-2H-indolizin-4-ium1,3'-indole]-2'-olate	C23H30N2O4	[H][C@@]1(C[C@]2([H])[C@]3(CC[N@+]2(C)C[C@@H]1CC)C([O-])=Nc1ccccc31)C(=C/OC)\\C(=O)OC	InChI=1S/C23H30N2O4/c1-5-15-13-25(2)11-10-23(18-8-6-7-9-19(18)24-22(23)27)20(25)12-16(15)17(14-28-3)21(26)29-4/h6-9,14-16,20H,5,10-13H2,1-4H3/b17-14+/t15-,16-,20+,23+,25+/m0/s1	398.49530				pmid	21070010;	;formula	C23H30N2O4
chebi:88603				3,4-O-Dimethylgallic acid		198.173	O(C1=C(C=C(C=C1OC)C(=O)O)O)C	WFIBQVFJXGQICQ-UHFFFAOYSA-N	InChI=1S/C9H10O5/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4,10H,1-2H3,(H,11,12)	C9H10O5	3-hydroxy-4,5-dimethoxybenzoic acid		chebi:27115		lincs	LSM-36993;	;hmdb	HMDB41662;	;pmid	16870009	19812218	20428313;	;formula	C9H10O5
chebi:114603				3-[(2-chloro-6-fluorophenyl)methyl]-5-fluoro-1-(2-oxolanyl)pyrimidine-2,4-dione		C15H13ClF2N2O3	InChI=1S/C15H13ClF2N2O3/c16-10-3-1-4-11(17)9(10)7-20-14(21)12(18)8-19(15(20)22)13-5-2-6-23-13/h1,3-4,8,13H,2,5-7H2	C1CC(OC1)N2C=C(C(=O)N(C2=O)CC3=C(C=CC=C3Cl)F)F	SALKRGIQFMMYBW-UHFFFAOYSA-N	342.726				lincs	LSM-26065;	;formula	C15H13ClF2N2O3
chebi:80080				Lienomycin		C67H107NO18	CC1OC(OC2C\\C=C(CCC=C)/CC\\C=C\\C(O)C(C)C(O)C(C)\\C=C\\C=C\\C=C\\C=C\\C=C\\CCC(=O)OC(CC(O)CC(O)CC(O)C\\C=C\\C(O)CC(O)CC(O)CC(=O)C2C)\\C=C\\CC(O)\\C=C\\CC(O)CCCN)C(O)C(O)C1O	1214.56240	InChI=1S/C67H107NO18/c1-6-7-25-49-26-18-19-34-59(77)47(4)63(80)45(2)24-16-14-12-10-8-9-11-13-15-17-35-62(79)85-58(33-22-29-50(69)27-20-28-51(70)32-23-38-68)43-56(75)41-54(73)39-52(71)30-21-31-53(72)40-55(74)42-57(76)44-60(78)46(3)61(37-36-49)86-67-66(83)65(82)64(81)48(5)84-67/h6,8-16,19-22,24,27,31,33-34,36,45-48,50-59,61,63-67,69-77,80-83H,1,7,17-18,23,25-26,28-30,32,35,37-44,68H2,2-5H3/b10-8+,11-9+,14-12+,15-13+,24-16+,27-20+,31-21+,33-22+,34-19+,49-36-	YUGKVAOWNQMSPU-UAGSSESZSA-N		chebi:25106		cas	12710-02-0;	;kegg	C15752;	;formula	C67H107NO18
chebi:47217		chebi:47215	chebi:22636		arsane		arsane	InChI=1S/AsH3/h1H3	RBFQJDQYXXHULB-UHFFFAOYSA-N	As	Arsenwasserstoff	arsenous hydride	[AsH3]	arsine	AsH3	trihydridoarsenic	[H][As]([H])[H]	arsenic trihydride	77.94542				cas	7440-38-2	7784-42-1;	;kegg	C06269;	;gmelin	599;	;formula	AsH3	77.94542;	;molbase	1657
chebi:117837				4-(dimethylamino)-N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C29H50N4O7S/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-28(35)12-10-15-31(4)5)13-14-26(25)40-23(3)11-8-9-16-39-27(21)19-32(6)41(7,37)38/h13-14,17,21-23,27,34H,8-12,15-16,18-20H2,1-7H3,(H,30,35)/t21-,22+,23-,27+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	C29H50N4O7S	XJLXIOLTLBOFKC-IDIXZGLXSA-N	598.797		chebi:24995		lincs	LSM-29286;	;formula	C29H50N4O7S
chebi:73846				Gln-Gln		LOJYQMFIIJVETK-WDSKDSINSA-N	InChI=1S/C10H18N4O5/c11-5(1-3-7(12)15)9(17)14-6(10(18)19)2-4-8(13)16/h5-6H,1-4,11H2,(H2,12,15)(H2,13,16)(H,14,17)(H,18,19)/t5-,6-/m0/s1	L-Gln-L-Gln	glutaminylglutamine	H-L-Gln-L-Gln-OH	274.27370	L-glutaminyl-L-glutamine	QQ	H-Gln-Gln-OH	C10H18N4O5	Glutaminyl-Glutamine	N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O		chebi:46761		hmdb	HMDB28795;	;reaxys	1716103;	;formula	C10H18N4O5
chebi:71175				7,8-dihydromonapterin		YQIFAMYNGGOTFB-NJGYIYPDSA-N	DHM	InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6-/m0/s1	H2-MPt	7,8-dihydromonapterin	2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-7,8-dihydropteridin-4(3H)-one	C9H13N5O4	255.23060	Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](O)CO				metacyc	CPD-11770;	;reaxys	11201765;	;formula	C9H13N5O4;	;pmid	15107504
chebi:105405				1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]ethanone		InChI=1S/C20H20N4OS/c1-23-19(16-9-3-2-4-10-16)21-22-20(23)26-14-18(25)24-13-7-11-15-8-5-6-12-17(15)24/h2-6,8-10,12H,7,11,13-14H2,1H3	364.466	C20H20N4OS	WGLZAJMYJXKRRG-UHFFFAOYSA-N	CN1C(=NN=C1SCC(=O)N2CCCC3=CC=CC=C32)C4=CC=CC=C4				lincs	LSM-16768;	;formula	C20H20N4OS
chebi:62452				camelliol C		CIDHBCQEXDUWEB-HJSIMFEZSA-N	achilleol C	InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,20,28-29,31H,9-12,16-17,19,21-22H2,1-8H3/b24-14+,25-18+,26-15+/t28-,29+/m1/s1	(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl]cyclohex-3-en-1-ol	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(/C)CC[C@@H]1C(C)=CC[C@H](O)C1(C)C	C30H50O	camelliol C	426.71740		chebi:35681		reaxys	8292867;	;metacyc	CPD-13285;	;formula	C30H50O;	;pmid	10606037	10075756	11858748	17985917
chebi:63525				D-mannosyl-D-glycerate		A D-mannoside of D-glyceric acid anion		chebi:33721		formula	
chebi:89976				PC(P-16:0/20:3(8Z,11Z,14Z))		Lecithin	PC(36:3)	InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,36,39,43H,6-13,15,17-19,21,23,26-35,37-38,40-42H2,1-5H3/b16-14-,22-20-,25-24-,39-36-	Phosphatidylcholine(16:0/20:3n6)	PC(16:0/20:3n6)	C(C(CO/C=C\\CCCCCCCCCCCCCC)OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C	[2-({3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	1-(1-Enyl-palmitoyl)-2-homo-g-linolenoyl-sn-glycero-3-phosphocholine	1-(1-Enyl-palmitoyl)-2-homo-gamma-linolenoyl-sn-glycero-3-phosphocholine	PC(16:0/20:3)	SWWXTMWKIUVGCD-NXTBAPBJSA-N	GPCho(16:0/20:3w6)	Phosphatidylcholine(36:3)	GPCho(36:3)	PC aa C36:3	768.100	Phosphatidylcholine(16:0/20:3w6)	Phosphatidylcholine(16:0/20:3)	GPCho(16:0/20:3)	GPCho(16:0/20:3n6)	C44H82NO7P	PC(16:0/20:3w6)		chebi:36313		hmdb	HMDB11219;	;pmid	24023812;	;formula	C44H82NO7P
chebi:103214				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]-2-pyrazinecarboxamide		InChI=1S/C22H26N6O4/c1-31-20-5-3-2-4-16(20)19-13-28(27-26-19)11-8-15-6-7-17(21(14-29)32-15)25-22(30)18-12-23-9-10-24-18/h2-5,9-10,12-13,15,17,21,29H,6-8,11,14H2,1H3,(H,25,30)/t15-,17+,21-/m0/s1	C22H26N6O4	COC1=CC=CC=C1C2=CN(N=N2)CC[C@@H]3CC[C@H]([C@@H](O3)CO)NC(=O)C4=NC=CN=C4	438.480	WCJFLIIYNCSVNP-XPIZARPCSA-N				lincs	LSM-14558;	;formula	C22H26N6O4
chebi:108558				N-[4-[[3-(4-acetamidophenyl)sulfonyl-2-thiazolidinylidene]amino]sulfonylphenyl]acetamide		InChI=1S/C19H20N4O6S3/c1-13(24)20-15-3-7-17(8-4-15)31(26,27)22-19-23(11-12-30-19)32(28,29)18-9-5-16(6-10-18)21-14(2)25/h3-10H,11-12H2,1-2H3,(H,20,24)(H,21,25)	PMKMZCUWOMVQBX-UHFFFAOYSA-N	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N=C2N(CCS2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C	496.584	C19H20N4O6S3		chebi:35358		lincs	LSM-19932;	;formula	C19H20N4O6S3
chebi:114061				LSM-25493		HDXAYIIPFHKWCX-LZJOCLMNSA-N	InChI=1S/C24H30FN3O5S/c1-5-8-18-11-19-23(26-12-18)33-21(16(2)13-28(24(19)30)17(3)15-29)14-27(4)34(31,32)22-10-7-6-9-20(22)25/h5-12,16-17,21,29H,13-15H2,1-4H3/t16-,17-,21+/m1/s1	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)S(=O)(=O)C3=CC=CC=C3F)C)[C@H](C)CO	C24H30FN3O5S	491.578		chebi:35358		lincs	LSM-25493;	;formula	C24H30FN3O5S
chebi:39429				hexafluoroacetone		hexafluoropropanone	FC(F)(F)C(=O)C(F)(F)F	1,1,1,3,3,3-hexafluoro-2-propanone	(CF3)2CO	VBZWSGALLODQNC-UHFFFAOYSA-N	1,1,1,3,3,3-hexafluoroacetone	6FK	perfluoro-2-propanone	166.02192	perfluoroacetone	C3F6O	InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9		chebi:17087		wikipedia	Hexafluoroacetone;	;beilstein	607236;	;gmelin	27263;	;formula	C3F6O;	;cas	684-16-2;	;patent	CN102964231	CN102976908;	;pmid	22481381	24186328;	;reaxys	607236
chebi:122817				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C19H29N3O4/c1-12-9-20-13(2)11-26-17-7-6-15(21-14(3)23)8-16(17)19(24)22(4)10-18(12)25-5/h6-8,12-13,18,20H,9-11H2,1-5H3,(H,21,23)/t12-,13-,18+/m0/s1	C19H29N3O4	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C	363.452	RENPXZBPSBTSHX-ZJNRKIDTSA-N		chebi:24995		lincs	LSM-34260;	;formula	C19H29N3O4
chebi:83203				1-stearoylglycerone 3-phosphate(2-)		1-octadecanoylglycerone 3-phosphate	InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h2-19H2,1H3,(H2,24,25,26)/p-2	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O	434.50500	2-oxo-3-(stearoyloxy)propyl phosphate	3-(octadecanoyloxy)-2-oxopropyl phosphate	C21H39O7P	1-octadecanoylglycerone 3-phosphate(2-)	GTPATKZCXDKGQS-UHFFFAOYSA-L		chebi:57534		formula	C21H39O7P
chebi:82547				1,2,3-Tris(chloromethoxy)propane		C6H11Cl3O3	237.50900	InChI=1S/C6H11Cl3O3/c7-3-10-1-6(12-5-9)2-11-4-8/h6H,1-5H2	ClCOCC(COCCl)OCCl	SWXSJBPKOPJPJL-UHFFFAOYSA-N		chebi:24353		cas	38571-73-2;	;kegg	C19544;	;formula	C6H11Cl3O3
chebi:21243				L-asparagine amide		L-asparagine amide	(S)-2-amino-butanediamide	asparaginamide		chebi:22475		formula	
chebi:101912				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(2-pyrazinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenyl-1-piperazinyl)ethanone		495.572	InChI=1S/C26H33N5O5/c32-20-16-31(26(34)22-15-27-8-9-28-22)23-7-6-21(36-24(23)18-35-17-20)14-25(33)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-5,8-9,15,20-21,23-24,32H,6-7,10-14,16-18H2/t20-,21+,23-,24+/m1/s1	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=NC=CN=C3)O)O[C@@H]1CC(=O)N4CCN(CC4)C5=CC=CC=C5	C26H33N5O5	LCHNJAZNAXXEPD-JSRBNTPPSA-N				lincs	LSM-13273;	;formula	C26H33N5O5
chebi:39261				2-phenoxyphenol		KDTZBYPBMTXCSO-UHFFFAOYSA-N	2-hydroxydiphenyl ether	o-phenoxyphenol	2-phenoxyphenol	C12H10O2	InChI=1S/C12H10O2/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,13H	Oc1ccccc1Oc1ccccc1	186.20660		chebi:39262		beilstein	1619022;	;cas	2417-10-9;	;formula	C12H10O2
chebi:76627				19-HETE(1-)		19-hydroxy-(5Z,8Z,11Z,14Z)-icosatetraenoate	19-hydroxyarachidonate	C20H31O3	(5Z,8Z,11Z,14Z)-19-hydroxyeicosatetraenoate	319.45830	(5Z,8Z,11Z,14Z)-19-hydroxyicosatetraenoate	19-hydroxy-(5Z,8Z,11Z,14Z)-eicosatetraenoate	CC(O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O	InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/p-1/b5-3-,6-4-,11-9-,12-10-	(5Z,8Z,11Z,14Z)-19-hydroxyicosa-5,8,11,14-tetraenoate	19-OH-C20:4(omega-6)(1-)	XFUXZHQUWPFWPR-TWVHMNNTSA-M		chebi:76567	chebi:59835	chebi:57560	chebi:84497		formula	C20H31O3
chebi:129649				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		InChI=1S/C30H36F3N5O5/c1-17-13-38(18(2)16-39)28(40)24-12-23(34-29(41)35-27-19(3)36-43-20(27)4)10-11-25(24)42-26(17)15-37(5)14-21-6-8-22(9-7-21)30(31,32)33/h6-12,17-18,26,39H,13-16H2,1-5H3,(H2,34,35,41)/t17-,18+,26-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	C30H36F3N5O5	603.634	SUHQAMSFJCSMJM-FIAZIHOUSA-N				lincs	LSM-41200;	;formula	C30H36F3N5O5
chebi:4316				danielone		3',5'-dimethoxy-4'-hydroxy-(2-hydroxy)acetophenone	212.19930	ZTBAPEIDNUHRNC-UHFFFAOYSA-N	InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3	C10H12O5	COc1cc(cc(OC)c1O)C(=O)CO	2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone	2,4'-dihydroxy-3',5'-dimethoxyacetophenone		chebi:76224	chebi:15734	chebi:51681		wikipedia	Danielone;	;kegg	C10674;	;hmdb	HMDB31704;	;formula	C10H12O5;	;cas	90426-22-5;	;reaxys	3096770;	;knapsack	C00002692;	;pmid	9004541
chebi:8349				pradimicin A		C40H44N2O18	CN[C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)c3cc4C(=O)c5c(O)cc(OC)cc5C(=O)c4c(O)c3-c3c(O)c(C(=O)N[C@H](C)C(O)=O)c(C)cc23)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	(2R)-2-({[(5S,6S)-1,6,9,14-tetrahydroxy-5-{[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracen-2-yl]carbonyl}amino)propanoic acid	InChI=1S/C40H44N2O18/c1-11-6-18-24(31(49)21(11)37(53)42-12(2)38(54)55)23-16(9-17-25(32(23)50)28(46)15-7-14(56-5)8-19(43)22(15)27(17)45)29(47)35(18)59-40-34(52)36(26(41-4)13(3)58-40)60-39-33(51)30(48)20(44)10-57-39/h6-9,12-13,20,26,29-30,33-36,39-41,43-44,47-52H,10H2,1-5H3,(H,42,53)(H,54,55)/t12-,13-,20-,26+,29+,30+,33-,34-,35+,36+,39+,40+/m1/s1	WPICPWIIIBCXCV-NJGWPHBESA-N	840.78000		chebi:35618	chebi:35681	chebi:83230	chebi:25830	chebi:33575		cas	117704-65-1;	;kegg	C06784;	;pmid	17050611	21598364	21942374	23832850	2345961	2211352	2167304	2199421;	;formula	C40H44N2O18;	;reaxys	4645458
chebi:111988				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		469.531	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C25H31N3O6/c1-15-11-26-16(2)13-32-20-8-6-18(10-19(20)25(30)28(3)12-23(15)31-4)27-24(29)17-5-7-21-22(9-17)34-14-33-21/h5-10,15-16,23,26H,11-14H2,1-4H3,(H,27,29)/t15-,16+,23-/m0/s1	WNEJENAGGFCDCH-PXAQALGRSA-N	C25H31N3O6		chebi:24995		lincs	LSM-23401;	;formula	C25H31N3O6
chebi:49219				(1S,6R)-alpha-himachalene		[H][C@]12CCC(C)=C[C@@]1([H])C(C)(C)CCCC2=C	InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14-/m1/s1	(4aR,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene	C15H24	1beta,6beta-himachal-4,11-diene	ZJSIKVDEOWWVEH-ZIAGYGMSSA-N	(4aR,9aS)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene	204.35106		chebi:49216		beilstein	2555875	5733419;	;formula	C15H24
chebi:103947				(4-phenyl-2-thiazolyl)hydrazine		C9H9N3S	InChI=1S/C9H9N3S/c10-12-9-11-8(6-13-9)7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)	C1=CC=C(C=C1)C2=CSC(=N2)NN	VTOUNUQLXMNNMQ-UHFFFAOYSA-N	191.254				lincs	LSM-15300;	;formula	C9H9N3S
chebi:124574				1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		470.519	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CNC)[C@H](C)CO	LIDWFCLAMCLFLQ-HLFMIMNKSA-N	C24H30N4O6	InChI=1S/C24H30N4O6/c1-14-11-28(15(2)12-29)23(30)18-8-16(4-6-19(18)34-22(14)10-25-3)26-24(31)27-17-5-7-20-21(9-17)33-13-32-20/h4-9,14-15,22,25,29H,10-13H2,1-3H3,(H2,26,27,31)/t14-,15-,22+/m1/s1				lincs	LSM-36016;	;formula	C24H30N4O6
chebi:74609				(10Z,13Z,16Z,19Z)-3-oxodocosatetraenoyl-CoA		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	3-oxo-C22:4(omega-3)-CoA	3-oxo-all-cis-(omega-3)-docosatetraenoyl-CoA	InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,29-30,32,36-38,42,54-55H,4,7,10,13,16-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b6-5-,9-8-,12-11-,15-14-/t32-,36-,37-,38+,42-/m1/s1	MUBUSEARPWRSQN-BUSXXEPMSA-N	(10Z,13Z,16Z,19Z)-3-oxodocosatetraenoyl-coenzyme A	(10Z,13Z,16Z,19Z)-3-ketodocosatetraenoyl-CoA	1096.02200	(10Z,13Z,16Z,19Z)-3-ketodocosatetraenoyl-coenzyme A	C43H68N7O18P3S		chebi:15489	chebi:51006	chebi:33184		formula	C43H68N7O18P3S
chebi:49076				(S)-2-hydroxymethylglutaric acid		162.14060	OC[C@H](CCC(O)=O)C(O)=O	InChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m0/s1	(S)-2-(Hydroxymethyl)glutarate	C6H10O5	(2S)-2-(hydroxymethyl)pentanedioic acid	XPQIPNORJZZYPV-BYPYZUCNSA-N		chebi:49077		kegg	C16390;	;formula	C6H10O5
chebi:111948				1-(2,5-difluorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=N4	C30H33F2N5O5	581.611	InChI=1S/C30H33F2N5O5/c1-18-15-37(29(39)24-7-5-6-12-33-24)19(2)17-42-26-11-9-21(14-22(26)28(38)36(3)16-27(18)41-4)34-30(40)35-25-13-20(31)8-10-23(25)32/h5-14,18-19,27H,15-17H2,1-4H3,(H2,34,35,40)/t18-,19-,27+/m0/s1	BPZWTLHMBRUMNW-RWYJCYHVSA-N		chebi:24995		lincs	LSM-23361;	;formula	C30H33F2N5O5
chebi:101655				1-(3-fluorophenyl)-3-[(4R,7R,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	C27H35FN4O6	InChI=1S/C27H35FN4O6/c1-17-13-32(25(33)16-36-4)18(2)15-38-23-10-9-21(12-22(23)26(34)31(3)14-24(17)37-5)30-27(35)29-20-8-6-7-19(28)11-20/h6-12,17-18,24H,13-16H2,1-5H3,(H2,29,30,35)/t17-,18-,24-/m1/s1	ZQFWKBSGTDYKBN-QZTZHPFYSA-N	530.589		chebi:24995		lincs	LSM-13018;	;formula	C27H35FN4O6
chebi:72679				11-hydroxy-O-methyldihydrosterigmatocystin		(3aR,12cS)-11-hydroxy-6,8-dimethoxy-1,2,3a,12c-tetrahydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one	C19H16O7	11-hydroxy-8-O-methyldihydrosterigmatocystin	[H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c1oc1c(O)ccc(OC)c1c2=O	AIMJKFPGPQLJBZ-WPCRTTGESA-N	InChI=1S/C19H16O7/c1-22-10-4-3-9(20)17-14(10)16(21)15-11(23-2)7-12-13(18(15)26-17)8-5-6-24-19(8)25-12/h3-4,7-8,19-20H,5-6H2,1-2H3/t8-,19+/m0/s1	356.32610				pmid	21153813;	;formula	C19H16O7
chebi:94237				N-(3-chlorophenyl)-4-[4-(3-methoxyphenyl)-2-thiazolyl]-1-piperazinecarbothioamide		445.004	COC1=CC=CC(=C1)C2=CSC(=N2)N3CCN(CC3)C(=S)NC4=CC(=CC=C4)Cl	C21H21ClN4OS2	InChI=1S/C21H21ClN4OS2/c1-27-18-7-2-4-15(12-18)19-14-29-21(24-19)26-10-8-25(9-11-26)20(28)23-17-6-3-5-16(22)13-17/h2-7,12-14H,8-11H2,1H3,(H,23,28)	BXJYYWCZOQPVNC-UHFFFAOYSA-N				lincs	LSM-4860;	;formula	C21H21ClN4OS2
chebi:99756				LSM-11135		InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)26-14-8-7-13-25(26)24-12-6-5-11-23(24)20-38-28(21)18-31(3)39(35,36)29-16-10-9-15-27(29)37-4/h5-16,21-22,28,33H,17-20H2,1-4H3/t21-,22+,28+/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)[C@@H](C)CO	C30H36N2O6S	IDILRECQKBLRIF-WENCSYSZSA-N	552.684		chebi:35358		lincs	LSM-11135;	;formula	C30H36N2O6S
chebi:29625				Megalomicin B		919.149	WJOASKOPJZDBAH-WKBCHECCSA-N	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)N(C)C	Megalomicin B	C46H82N2O16	InChI=1S/C46H82N2O16/c1-17-32-46(12,56)39(53)24(4)35(50)22(2)20-45(11,64-33-19-31(48(15)16)36(51)27(7)58-33)40(63-43-37(52)30(47(13)14)18-23(3)57-43)25(5)38(26(6)42(54)61-32)62-34-21-44(10,55)41(28(8)59-34)60-29(9)49/h22-28,30-34,36-41,43,51-53,55-56H,17-21H2,1-16H3/t22-,23-,24+,25+,26-,27+,28+,30+,31-,32-,33+,34+,36+,37-,38+,39-,40-,41+,43+,44-,45-,46-/m1/s1				cas	49669-75-2;	;kegg	C11986;	;formula	C46H82N2O16
chebi:51464				alkynyllithium compound		alkynyllithium compounds		chebi:73478		formula	
chebi:96203				N-[[(4S,5R)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		DSAVDXHQQHIKAO-UZINWLIJSA-N	InChI=1S/C28H37N3O5S/c1-20-17-31(21(2)19-32)37(34,35)27-10-9-24(23-7-5-4-6-8-23)16-25(27)36-26(20)18-30(3)28(33)15-22-11-13-29-14-12-22/h7,9-14,16,20-21,26,32H,4-6,8,15,17-19H2,1-3H3/t20-,21+,26-/m0/s1	527.678	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@H](C)CO	C28H37N3O5S		chebi:35618		lincs	LSM-7582;	;formula	C28H37N3O5S
chebi:92951				N-(2-furanylmethyl)-6-(3-methoxyphenyl)-N-methyl-4-quinazolinamine		XRFQRJXLBUIRJS-UHFFFAOYSA-N	C21H19N3O2	345.395	CN(CC1=CC=CO1)C2=NC=NC3=C2C=C(C=C3)C4=CC(=CC=C4)OC	InChI=1S/C21H19N3O2/c1-24(13-18-7-4-10-26-18)21-19-12-16(8-9-20(19)22-14-23-21)15-5-3-6-17(11-15)25-2/h3-12,14H,13H2,1-2H3				lincs	LSM-3205;	;formula	C21H19N3O2
chebi:107200				LSM-18554		InChI=1S/C15H17N5/c1-3-11-5-7-12(8-6-11)20(4-2)15-13-14(17-9-16-13)18-10-19-15/h5-10H,3-4H2,1-2H3,(H,16,17,18,19)/p+1	C15H18N5	268.337	ORQLFPFMAQXHPJ-UHFFFAOYSA-O	CCC1=CC=C(C=C1)N(CC)C2=[NH+]C=NC3=C2NC=N3				lincs	LSM-18554;	;formula	C15H18N5
chebi:59336				(S)-carisoprodol		(S)-2-methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate	260.33000	InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)/t12-/m0/s1	(2S)-2-[(carbamoyloxy)methyl]-2-methylpentyl propan-2-ylcarbamate	CCC[C@@](C)(COC(N)=O)COC(=O)NC(C)C	OFZCIYFFPZCNJE-LBPRGKRZSA-N	C12H24N2O4		chebi:3419		formula	C12H24N2O4
chebi:37002		chebi:25937	chebi:29662		perillyl-coenzyme A		perillyl-coenzyme A	Perillyl-CoA	OXKCUIYSFSJEKA-GIOVMEBGSA-N	915.73708	C31H48N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbonyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	InChI=1S/C31H48N7O17P3S/c1-17(2)18-5-7-19(8-6-18)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(3,4)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h7,15-16,18,20,23-25,29,40-41H,1,5-6,8-14H2,2-4H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t18?,20-,23-,24-,25+,29-/m1/s1	CC(=C)C1CCC(=CC1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:17984		um-bbd_compid	c0677;	;kegg	C11929;	;formula	C31H48N7O17P3S
chebi:128393				(1R)-1-(hydroxymethyl)-7-methoxy-2-[4-oxanyl(oxo)methyl]-N-propan-2-yl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		470.562	CC(C)NC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5CCOCC5	InChI=1S/C25H34N4O5/c1-15(2)26-24(32)28-12-25(13-28)14-29(23(31)16-6-8-34-9-7-16)20(11-30)22-21(25)18-5-4-17(33-3)10-19(18)27-22/h4-5,10,15-16,20,27,30H,6-9,11-14H2,1-3H3,(H,26,32)/t20-/m0/s1	C25H34N4O5	ITKAHHPFNIBSCR-FQEVSTJZSA-N				lincs	LSM-39948;	;formula	C25H34N4O5
chebi:132597				phosphatidylethanolamine 40:10		269.146	Phosphatidylethanolamine(40:10)	C45H70NO8P	PE 40:10	[C@@H](COC(=O)*)(COP(OCC[NH3+])(=O)[O-])OC(=O)*	PE(40:10)		chebi:64612		formula	C45H70NO8P
chebi:8264				Platyphylline		BTHCJHQOYFUIMG-REYNEDSXSA-N	Platyphylline	InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13-,14-,15-,18-/m1/s1	337.411	C\\C=C1\\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@H]23	C18H27NO5		chebi:25106		cas	480-78-4;	;kegg	C10363;	;knapsack	C00002107;	;formula	C18H27NO5
chebi:90291				triacylglycerol 36:0		C(C(OC(*)=O)COC(=O)*)OC(=O)*	triacylglycerol(36:0)	TAG(36:0)	TG(36:0)	C39H74O6	639.0013		chebi:17855		formula	C39H74O6
chebi:81067				o-Methylpsychotrine		FBRKYRSUSJWLHH-HMHJJOSWSA-N	1',2'-Dehydroemetin	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(OC)c(OC)cc12	478.62300	C29H38N2O4	InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,25H,6-12,17H2,1-5H3/t18-,21-,25-/m0/s1				cas	523-01-3;	;kegg	C17411;	;formula	C29H38N2O4
chebi:131428				phosphatidylcholine 39:5		C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*	311.226	C10H18NO8PR2	PC(39:5)		chebi:57643		pmid	23475189;	;formula	C10H18NO8PR2
chebi:39169				(Z)-imidacloprid		[O-][N+](=O)\\N=C1\\NCCN1Cc1ccc(Cl)nc1	InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)	YWTYJOPNNQFBPC-UHFFFAOYSA-N	255.66100	(2Z)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine	C9H10ClN5O2		chebi:5870		beilstein	8323128;	;formula	C9H10ClN5O2
chebi:127078				LSM-38641		InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-12-11-18-9-10-20(31-4)22(34-18)15-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20+,21-,22-/m0/s1	KKWAEGUSNQIREC-GPXNVTIDSA-N	C25H35N3O6	C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC	473.563		chebi:24995		lincs	LSM-38641;	;formula	C25H35N3O6
chebi:123827				N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)C	C31H47N3O6S	589.789	InChI=1S/C31H47N3O6S/c1-22-11-14-27(15-12-22)41(37,38)33(7)20-30-23(2)19-34(24(3)21-35)31(36)28-18-26(32(5)6)13-16-29(28)40-25(4)10-8-9-17-39-30/h11-16,18,23-25,30,35H,8-10,17,19-21H2,1-7H3/t23-,24-,25+,30-/m1/s1	HYZLHQOJAWWHRH-ZASNTINBSA-N		chebi:24995		lincs	LSM-35269;	;formula	C31H47N3O6S
chebi:95760				(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		411.538	InChI=1S/C24H33N3O3/c1-5-11-26(4)15-22-17(2)14-27(18(3)16-28)24(29)21-12-20(13-25-23(21)30-22)19-9-7-6-8-10-19/h6-10,12-13,17-18,22,28H,5,11,14-16H2,1-4H3/t17-,18+,22+/m0/s1	C24H33N3O3	SVKJOHOIDWZOJW-NJNPRVFISA-N	CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC=C3)[C@H](C)CO)C				lincs	LSM-7139;	;formula	C24H33N3O3
chebi:124490				1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C26H33F3N4O6S	586.626	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	InChI=1S/C26H33F3N4O6S/c1-16-13-33(17(2)15-34)24(35)12-18-11-21(31-40(4,37)38)9-10-22(18)39-23(16)14-32(3)25(36)30-20-7-5-19(6-8-20)26(27,28)29/h5-11,16-17,23,31,34H,12-15H2,1-4H3,(H,30,36)/t16-,17-,23+/m1/s1	ULBVSTNRUTTXDI-QZMQVMSPSA-N		chebi:35358		lincs	LSM-35932;	;formula	C26H33F3N4O6S
chebi:105907				N-(3-fluorophenyl)-2-oxo-4,10-dihydro-3H-pyrimido[1,2-a]benzimidazole-4-carboxamide		324.310	InChI=1S/C17H13FN4O2/c18-10-4-3-5-11(8-10)19-16(24)14-9-15(23)21-17-20-12-6-1-2-7-13(12)22(14)17/h1-8,14H,9H2,(H,19,24)(H,20,21,23)	BJUDOKWNSGYHOC-UHFFFAOYSA-N	C17H13FN4O2	C1C(N2C3=CC=CC=C3NC2=NC1=O)C(=O)NC4=CC(=CC=C4)F		chebi:22475		lincs	LSM-17268;	;formula	C17H13FN4O2
chebi:126889				(1S,2aS,8bS)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-[oxo(pyridin-4-yl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		InChI=1S/C24H21ClN4O3/c25-16-4-3-5-17(12-16)27-24(32)28-13-20-22(18-6-1-2-7-19(18)28)21(14-30)29(20)23(31)15-8-10-26-11-9-15/h1-12,20-22,30H,13-14H2,(H,27,32)/t20-,21-,22+/m1/s1	C1[C@@H]2[C@@H]([C@H](N2C(=O)C3=CC=NC=C3)CO)C4=CC=CC=C4N1C(=O)NC5=CC(=CC=C5)Cl	448.902	CCCMDIPFDONFPS-VSKRKVRLSA-N	C24H21ClN4O3				lincs	LSM-38452;	;formula	C24H21ClN4O3
chebi:122481				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide		C1C[C@H]([C@@H](O[C@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)CC3=CC=CC=N3	C21H32N4O5	CAYTZIHCJIWWNW-QRVBRYPASA-N	InChI=1S/C21H32N4O5/c26-15-19-18(24-20(27)13-16-3-1-2-7-22-16)5-4-17(30-19)6-8-23-21(28)14-25-9-11-29-12-10-25/h1-3,7,17-19,26H,4-6,8-15H2,(H,23,28)(H,24,27)/t17-,18-,19+/m1/s1	420.503		chebi:22475		lincs	LSM-33924;	;formula	C21H32N4O5
chebi:115639				N-[[(6-methyl-1,3-benzothiazol-2-yl)amino]-sulfanylidenemethyl]-2-thiophenecarboxamide		CC1=CC2=C(C=C1)N=C(S2)NC(=S)NC(=O)C3=CC=CS3	InChI=1S/C14H11N3OS3/c1-8-4-5-9-11(7-8)21-14(15-9)17-13(19)16-12(18)10-3-2-6-20-10/h2-7H,1H3,(H2,15,16,17,18,19)	333.455	C14H11N3OS3	NZHMXRNRVISYPP-UHFFFAOYSA-N				lincs	LSM-27096;	;formula	C14H11N3OS3
chebi:39831				4-(1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]-6-methylpyrimidine		C21H16N4O4	4-(1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]-6-methylpyrimidine	388.37630	4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE		chebi:48535		pdbechem	391;	;formula	C21H16N4O4
chebi:94771				N-hydroxy-2-[4-[[(1-methyl-3-indolyl)methylamino]methyl]-1-piperidinyl]-5-pyrimidinecarboxamide		394.471	InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)	C21H26N6O2	PAWIYAYFNXQGAP-UHFFFAOYSA-N	CN1C=C(C2=CC=CC=C21)CNCC3CCN(CC3)C4=NC=C(C=N4)C(=O)NO				lincs	LSM-5900;	;formula	C21H26N6O2
chebi:90413				N-benzoyl-D-phenylalanine		N-benzoyl-(R)-phenylalanine	NBDP	C16H15NO3	(2R)-2-benzamido-3-phenylpropanoic acid	N-benzoyl-D-phenylalanine	Bz-D-Phe-OH	(2R)-2-benzamido-3-phenylpropionic acid	NPKISZUVEBESJI-CQSZACIVSA-N	(R)-2-benzamido-3-phenylpropionic acid	N(alpha)-benzoyl-D-phenylalanine	269.296	InChI=1S/C16H15NO3/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18)(H,19,20)/t14-/m1/s1	(R)-2-benzamido-3-phenylpropanoic acid	C([C@@H](CC1=CC=CC=C1)NC(=O)C=2C=CC=CC2)(=O)O		chebi:90419		reaxys	2811418;	;formula	C16H15NO3;	;pmid	11543727	16639877	16129917	9559882	16930298	15807992	16886705	16176335
chebi:128590				4-[4-[(6S,7S,8R)-8-(hydroxymethyl)-2-oxo-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile		389.448	DEKGAOOYVBFWKT-QTEQDKRBSA-N	CCC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N	InChI=1S/C23H23N3O3/c1-2-21(28)25-12-19-23(20(14-27)26(19)22(29)13-25)18-9-7-17(8-10-18)16-5-3-15(11-24)4-6-16/h3-10,19-20,23,27H,2,12-14H2,1H3/t19-,20+,23+/m1/s1	C23H23N3O3		chebi:18379		lincs	LSM-40144;	;formula	C23H23N3O3
chebi:94170				5-(5,6-dimethoxy-1-benzimidazolyl)-3-[(4-methylsulfonylphenyl)methoxy]-2-thiophenecarboxamide		YYZTVTZCYVZGRB-UHFFFAOYSA-N	487.552	InChI=1S/C22H21N3O6S2/c1-29-17-8-15-16(9-18(17)30-2)25(12-24-15)20-10-19(21(32-20)22(23)26)31-11-13-4-6-14(7-5-13)33(3,27)28/h4-10,12H,11H2,1-3H3,(H2,23,26)	C22H21N3O6S2	COC1=C(C=C2C(=C1)N=CN2C3=CC(=C(S3)C(=O)N)OCC4=CC=C(C=C4)S(=O)(=O)C)OC				lincs	LSM-4790;	;formula	C22H21N3O6S2
chebi:130376				1-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		714.846	PHOUKONWRNCAOF-OJQFFXEZSA-N	C36H47FN4O8S	InChI=1S/C36H47FN4O8S/c1-24-21-41(25(2)23-42)35(43)32-20-29(39-36(44)38-28-11-14-30(47-5)15-12-28)13-18-33(32)49-26(3)8-6-7-19-48-34(24)22-40(4)50(45,46)31-16-9-27(37)10-17-31/h9-18,20,24-26,34,42H,6-8,19,21-23H2,1-5H3,(H2,38,39,44)/t24-,25+,26-,34-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F		chebi:24995		lincs	LSM-41925;	;formula	C36H47FN4O8S
chebi:70930				N-pentacosenoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		C47H93N2O6P	CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	15-methyl-N-pentacosenoylhexadecasphing-4-enine-1-phosphocholine		chebi:70775		formula	C47H93N2O6P
chebi:116546				1-[(1'-acetyl-6-hydroxy-4-spiro[3,4-dihydro-2H-1-benzopyran-2,4'-piperidine]ylidene)amino]-3-(4-methylphenyl)thiourea		C23H26N4O3S	438.544	InChI=1S/C23H26N4O3S/c1-15-3-5-17(6-4-15)24-22(31)26-25-20-14-23(9-11-27(12-10-23)16(2)28)30-21-8-7-18(29)13-19(20)21/h3-8,13,29H,9-12,14H2,1-2H3,(H2,24,26,31)	OYHRYVPSYREGSG-UHFFFAOYSA-N	CC1=CC=C(C=C1)NC(=S)NN=C2CC3(CCN(CC3)C(=O)C)OC4=C2C=C(C=C4)O				lincs	LSM-28001;	;formula	C23H26N4O3S
chebi:98215				LSM-9594		CMFJQPXRJRRAOF-FMWKFLBASA-N	C1CCC(CC1)CNC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CN=CN=C5)[C@H]2N3)CO	423.509	C23H29N5O3	InChI=1S/C23H29N5O3/c29-12-17-18-11-28-19(7-6-16(23(28)31)15-9-24-13-25-10-15)21(27-18)20(17)22(30)26-8-14-4-2-1-3-5-14/h6-7,9-10,13-14,17-18,20-21,27,29H,1-5,8,11-12H2,(H,26,30)/t17-,18-,20+,21+/m0/s1				lincs	LSM-9594;	;formula	C23H29N5O3
chebi:69157				pouogenin D		XYFCCKLZJPBWMV-YOOAOJBASA-N	C34H54O8	590.78780	InChI=1S/C34H54O8/c1-21(12-14-27-31(5,6)30(39)16-18-34(27,10)42-24(4)36)11-13-25(37)19-22(2)26(41-23(3)35)20-28-32(7,8)29(38)15-17-33(28,9)40/h11,15,17,19,25-28,30,37,39-40H,12-14,16,18,20H2,1-10H3/b21-11+,22-19+/t25-,26+,27+,28+,30+,33+,34+/m1/s1	CC(=O)O[C@@H](C[C@@H]1[C@@](C)(O)C=CC(=O)C1(C)C)C(\\C)=C\\[C@H](O)C\\C=C(/C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]1(C)OC(C)=O				pmid	22148280;	;formula	C34H54O8
chebi:96613				1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		InChI=1S/C24H36N6O5/c1-17-12-30(18(2)15-31)23(32)9-6-10-29-13-20(26-27-29)16-35-22(17)14-28(3)24(33)25-19-7-5-8-21(11-19)34-4/h5,7-8,11,13,17-18,22,31H,6,9-10,12,14-16H2,1-4H3,(H,25,33)/t17-,18-,22-/m1/s1	YYALKDZNPSDWDC-JBYIUTFZSA-N	488.581	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC)N=N2)[C@H](C)CO	C24H36N6O5		chebi:24995		lincs	LSM-7992;	;formula	C24H36N6O5
chebi:128947				[(2S,3S)-2-(hydroxymethyl)-3-phenyl-1-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-6-yl]-(4-oxanyl)methanone		412.447	C1COCCC1C(=O)N2CC3(C2)[C@H]([C@H](N3CCC(F)(F)F)CO)C4=CC=CC=C4	InChI=1S/C21H27F3N2O3/c22-21(23,24)8-9-26-17(12-27)18(15-4-2-1-3-5-15)20(26)13-25(14-20)19(28)16-6-10-29-11-7-16/h1-5,16-18,27H,6-14H2/t17-,18+/m1/s1	ISOIFFQRPJWVTA-MSOLQXFVSA-N	C21H27F3N2O3				lincs	LSM-40499;	;formula	C21H27F3N2O3
chebi:123286				6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole		InChI=1S/C15H18N4O3S/c1-4-20-11-7-10(8-12(21-5-2)13(11)22-6-3)14-18-19-9-16-17-15(19)23-14/h7-9H,4-6H2,1-3H3	334.395	AYDDWMFQUATJEM-UHFFFAOYSA-N	C15H18N4O3S	CCOC1=CC(=CC(=C1OCC)OCC)C2=NN3C=NN=C3S2		chebi:35618		lincs	LSM-34728;	;formula	C15H18N4O3S
chebi:66251				tolypodiol		InChI=1S/C28H40O5/c1-25(2)11-10-22(30)28(5)20-9-12-27(4)21(26(20,3)15-18(29)23(25)28)14-17-13-16(24(31)32-6)7-8-19(17)33-27/h7-8,13,18,20-23,29-30H,9-12,14-15H2,1-6H3/t18-,20+,21+,22-,23+,26-,27+,28+/m1/s1	456.61420	16,24-Cyclo-D(17a)-homo-21-nor-17a-oxachola-16,20(22),23-triene-23-carboxylic acid, 1,6-dihydroxy-4,4,8-trimethyl-,methyl ester, (1beta,5alpha,6beta)-	NQNQLGPYASRQND-KNFPFGBTSA-N	methyl (4R,4aR,4bS,6aS,12aS,12bR,14R,14aS)-4,14-dihydroxy-1,1,4a,6a,12b-pentamethyl-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-1H-naphtho[2,1-a]xanthene-10-carboxylate	C28H40O5	[H][C@]12CC[C@]3(C)Oc4ccc(cc4C[C@@]3([H])[C@]1(C)C[C@@H](O)[C@@]1([H])C(C)(C)CC[C@@H](O)[C@]21C)C(=O)OC	1H-Naphtho(2,1-a)xanthene-10-carboxylic acid,2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-4,14-dihydroxy-1,1,4a,6a,12b-pentamethyl-, methyl ester,(4R,4aR,4bS,6aS,12aS,12bR,14R,14aS)-		chebi:35681	chebi:25248	chebi:36468		cas	178948-67-9;	;pmid	8792625;	;formula	C28H40O5;	;reaxys	7726367
chebi:7719				ochratoxin A		C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(O)=O)c(O)c2C(=O)O1	InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1	N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]carbonyl}-L-phenylalanine	N-(((3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-L-alanine	C20H18ClNO6	(-)-N-((5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenylalanine	Ochratoxin A	RWQKHEORZBHNRI-BMIGLBTASA-N	403.81300	(R)-N-((5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)phenylalanine		chebi:29347	chebi:77673		wikipedia	Ochratoxin_A;	;beilstein	1301486;	;lincs	LSM-5521;	;kegg	C09955;	;hmdb	HMDB29399;	;formula	C20H18ClNO6;	;cas	303-47-9;	;pmid	23369011	17195275	17580629	16781114	11513689	15056805	23296271	20201966	16332622	16293235	23282670	17218050	18680942	16097797	19919898	16332628	8956233	16022500	11899122	8941986	9894829	23358140	18638518;	;knapsack	C00003008;	;reaxys	1301486
chebi:103802				N-[(4S,7R,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		535.676	InChI=1S/C31H41N3O5/c1-21-18-34(30(36)24-13-9-6-10-14-24)22(2)20-39-27-16-15-25(32-29(35)23-11-7-5-8-12-23)17-26(27)31(37)33(3)19-28(21)38-4/h6,9-10,13-17,21-23,28H,5,7-8,11-12,18-20H2,1-4H3,(H,32,35)/t21-,22+,28+/m1/s1	C31H41N3O5	PQUKNIWUQFCXJV-WENCSYSZSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4		chebi:24995		lincs	LSM-15146;	;formula	C31H41N3O5
chebi:129080				(1R)-2-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-N-propyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C26H31FN4O3/c1-3-10-28-25(33)31-15-26(16-31)14-30(12-17-4-6-18(27)7-5-17)22(13-32)24-23(26)20-9-8-19(34-2)11-21(20)29-24/h4-9,11,22,29,32H,3,10,12-16H2,1-2H3,(H,28,33)/t22-/m0/s1	466.549	WUJMIKHUVFPYKN-QFIPXVFZSA-N	CCCNC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=C(C=C5)F	C26H31FN4O3				lincs	LSM-40632;	;formula	C26H31FN4O3
chebi:90064				2,6-Dimethyl-2,4,6-octatriene		2,6-dimethylocta-2,4,6-triene	InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3	C(=C(C=CC=C(C)C)C)C	GQVMHMFBVWSSPF-UHFFFAOYSA-N	136.234	C10H16				hmdb	HMDB61789;	;pmid	15879447	24421258;	;formula	C10H16
chebi:3759				clopidogrel sulfate		5-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium hydrogen sulfate	Plavix	C16H16ClNO2S.H2SO4	[H+].OS([O-])(=O)=O.COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl	419.90000	InChI=1S/C16H16ClNO2S.H2O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-5(2,3)4/h2-5,7,9,15H,6,8,10H2,1H3;(H2,1,2,3,4)/t15-;/m0./s1	FDEODCTUSIWGLK-RSAXXLAASA-N	Clopidogrel hemisulfate	Clopidogrel bisulfate	Clopidogrel hydrogen sulfate	C16H18ClNO6S2				cas	120202-66-6;	;beilstein	9967887;	;kegg	D00769;	;formula	C16H16ClNO2S.H2SO4	C16H18ClNO6S2;	;drugbank	DB00758
chebi:3685				Chryso-obtusin glucoside		QBFJCZWBSLFTEE-UWBHIVAPSA-N	COc1cc2C(=O)c3cc(C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3C(=O)c2c(OC)c1OC	InChI=1S/C25H28O12/c1-9-6-10-14(18(29)15-11(16(10)27)7-12(32-2)22(33-3)24(15)35-5)23(34-4)21(9)37-25-20(31)19(30)17(28)13(8-26)36-25/h6-7,13,17,19-20,25-26,28,30-31H,8H2,1-5H3/t13-,17-,19+,20-,25+/m1/s1	Chryso-obtusin glucoside	520.484	C25H28O12		chebi:22580		cas	96820-54-1;	;kegg	C10313;	;knapsack	C00002805;	;formula	C25H28O12
chebi:106940				(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C32H49N3O5	555.750	InChI=1S/C32H49N3O5/c1-23-19-35(24(2)22-36)32(37)29-18-27(33(4)5)13-16-30(29)40-25(3)10-8-9-17-39-31(23)21-34(6)20-26-11-14-28(38-7)15-12-26/h11-16,18,23-25,31,36H,8-10,17,19-22H2,1-7H3/t23-,24-,25+,31-/m1/s1	HLAXWBUNQRUQJP-RXDUGQIKSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-18294;	;formula	C32H49N3O5
chebi:31494				Dilevalol hydrochloride		Dilevalol hydrochloride	(R,R)-Labetalol hydrochloride	C19H24N2O3.HCl				cas	75659-08-4;	;kegg	D06395;	;formula	C19H24N2O3.HCl
chebi:99561				LSM-10940		KJLVFPZXKUGLPF-GGPKGHCWSA-N	CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2C#N)C(=O)CN3CCOCC3)CO	355.432	InChI=1S/C20H25N3O3/c1-2-3-15-4-6-16(7-5-15)20-17(12-21)23(18(20)14-24)19(25)13-22-8-10-26-11-9-22/h2-7,17-18,20,24H,8-11,13-14H2,1H3/t17-,18-,20+/m1/s1	C20H25N3O3				lincs	LSM-10940;	;formula	C20H25N3O3
chebi:110625				N-[(5R,6R,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		501.591	InChI=1S/C27H36FN3O5/c1-18-13-31(14-20-8-6-7-9-23(20)28)19(2)16-36-24-12-21(29-26(32)17-34-4)10-11-22(24)27(33)30(3)15-25(18)35-5/h6-12,18-19,25H,13-17H2,1-5H3,(H,29,32)/t18-,19-,25+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3F	PGMRKFIOHDIEMF-RRQZXNHTSA-N	C27H36FN3O5		chebi:24995		lincs	LSM-22070;	;formula	C27H36FN3O5
chebi:117591				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-methylsulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(phenylmethyl)acetamide		412.502	InChI=1S/C19H28N2O6S/c1-28(24,25)21-11-15(22)12-26-13-18-17(21)8-7-16(27-18)9-19(23)20-10-14-5-3-2-4-6-14/h2-6,15-18,22H,7-13H2,1H3,(H,20,23)/t15-,16+,17-,18+/m1/s1	CS(=O)(=O)N1C[C@H](COC[C@H]2[C@H]1CC[C@H](O2)CC(=O)NCC3=CC=CC=C3)O	C19H28N2O6S	CRYMYAPOZVNFQJ-XDNAFOTISA-N				lincs	LSM-29040;	;formula	C19H28N2O6S
chebi:97525				1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		572.712	C31H45FN4O5	InChI=1S/C31H45FN4O5/c1-21-18-36(22(2)20-37)30(38)27-17-26(34(4)5)14-15-28(27)41-23(3)9-7-8-16-40-29(21)19-35(6)31(39)33-25-12-10-24(32)11-13-25/h10-15,17,21-23,29,37H,7-9,16,18-20H2,1-6H3,(H,33,39)/t21-,22+,23+,29+/m0/s1	AGSKCAQZMPMVIM-KAMGSVSWSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F		chebi:24995		lincs	LSM-8904;	;formula	C31H45FN4O5
chebi:34696				dieldrin		380.90752	[H][C@]12[C@H]3C[C@H]([C@@H]4O[C@H]34)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl	rel-(1R,2S,3S,6R,7R,8S,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.1(3,6).0(2,7).0(9,11)]tridec-4-ene	1,2,3,4,10,10-Hexachloro-6,7-epoxy-1,4,4a,5,6,7,8,8a-octahydro-1,4-endo-exo-5,8-dimethanonaphthalene	(1R,4S,4aS,5R,6R,7S,8S,8aR)-1,2,3,4,10,10-Hexachloro-1,4,4a,5,6,7,8,8a-octahydro-6,7-epoxy-1,4:5,8-dimethanonaphthalene	InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-	C12H8Cl6O	Dieldrin	DFBKLUNHFCTMDC-PICURKEMSA-N	2,7:3,6-Dimethanonaphth[2,3-b]oxirene, 3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-, (1aalpha,2beta,2aalpha,3beta,6beta,6aalpha,7beta,7aalpha)-	(1aalpha,2beta,2aalpha,3beta,6beta,6aalpha,7beta,7aalpha)-3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-dimethanonaphtho[2,3-b]oxirene	HEOD		chebi:32955		cas	60-57-1;	;wikipedia	Dieldrin;	;kegg	C13718;	;pmid	18497062	23763672	8597127	20602524	23001942	17848404	23726008	17999924	21724225	22281775;	;formula	C12H8Cl6O
chebi:71744				phosphatidylethanolamine 40:4 zwitterion		PE 40:4	phosphatidylethanolamine(40:4)	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	796.1082	PE(40:4)	C45H82NO8P		chebi:64612		formula	C45H82NO8P
chebi:119709				N-[[(2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(2-pyridinyl)acetamide		UXOYYOHZEHALJU-UMTXDNHDSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@@H]1CN(C)C(=O)CC4=CC=CC=N4)[C@@H](C)CO	C30H38N4O4	518.648	InChI=1S/C30H38N4O4/c1-21-18-34(22(2)20-35)30(37)26-15-24(13-12-23-9-5-4-6-10-23)17-32-29(26)38-27(21)19-33(3)28(36)16-25-11-7-8-14-31-25/h7-8,11,14-15,17,21-23,27,35H,4-6,9-10,16,18-20H2,1-3H3/t21-,22+,27-/m1/s1		chebi:35618		lincs	LSM-31154;	;formula	C30H38N4O4
chebi:81388				Thiazolylethylamine		C5H8N2S	128.19500	InChI=1S/C5H8N2S/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2	2-(2-Aminoethyl)thiazole	NCCc1nccs1	TWZOYAWHWDRMEZ-UHFFFAOYSA-N				cas	18453-07-1;	;kegg	C17927;	;formula	C5H8N2S
chebi:62280				alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)-beta-D-GlcpNAc		6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose	6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-deoxy-alpha-L-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->2)-alpha-L-Fuc-(1->3)-beta-D-GlcNAc	alpha-L-fucopyranosyl-(1->2)-alpha-L-fucoopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	SRUYBLVDFTUSDJ-XANPQJLYSA-N	C26H45NO18	InChI=1S/C26H45NO18/c1-6-12(30)16(34)19(37)24(39-6)44-21-17(35)13(31)8(3)41-26(21)45-22-18(36)14(32)7(2)40-25(22)43-20-11(27-9(4)29)23(38)42-10(5-28)15(20)33/h6-8,10-26,28,30-38H,5H2,1-4H3,(H,27,29)/t6-,7-,8-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22-,23+,24-,25-,26-/m0/s1	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	659.63140				pmid	15848768;	;formula	C26H45NO18
chebi:101148				2-[(2S,4aS,12aR)-5-methyl-6-oxo-8-[[oxo-[3-(trifluoromethyl)phenyl]methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		C24H23F3N2O6	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)C(F)(F)F)CC(=O)O	InChI=1S/C24H23F3N2O6/c1-29-18-7-6-16(11-21(30)31)35-20(18)12-34-19-8-5-15(10-17(19)23(29)33)28-22(32)13-3-2-4-14(9-13)24(25,26)27/h2-5,8-10,16,18,20H,6-7,11-12H2,1H3,(H,28,32)(H,30,31)/t16-,18-,20-/m0/s1	492.445	MPULVBUDJGIXBK-QRFRQXIXSA-N				lincs	LSM-12517;	;formula	C24H23F3N2O6
chebi:44401		chebi:44399	chebi:6395		lawsone		OC1=CC(=O)c2ccccc2C1=O	CSFWPUWCSPOLJW-UHFFFAOYSA-N	InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H	Henna	2-HYDROXYNAPHTHOQUINONE	174.15284	Lawsone	2-hydroxy-1,4-naphthalenedione	2-hydroxy-1,4-naphthoquinone	C10H6O3	2-hydroxynaphthalene-1,4-dione		chebi:132157		beilstein	1565260;	;pdbechem	NQ;	;kegg	C10368;	;formula	C10H6O3	174.15284;	;gmelin	4828;	;cas	83-72-7;	;knapsack	C00002837
chebi:18356		chebi:7882	chebi:15030	chebi:26526		pyrroloquinoline quinol		2,7,9-tricarboxy-1H-pyrrolo(2,3-f)quinoline-4,5-diol	QZMUBZJJJKIXKV-UHFFFAOYSA-N	332.22200	pyrrolo-quinoline quinol	Reduced pyrroloquinoline-quinone	C14H8N2O8	PQQH2	InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,17-18H,(H,19,20)(H,21,22)(H,23,24)	OC(=O)c1cc(C(O)=O)c2c(n1)c(O)c(O)c1cc([nH]c21)C(O)=O	4,5-dihydroxy-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid		chebi:27093		beilstein	3569830;	;cas	79127-57-4;	;kegg	C01359;	;gmelin	108440;	;formula	C14H8N2O8
chebi:17505		chebi:18983	chebi:11212	chebi:11204	chebi:11213	chebi:689	chebi:11203		alpha-D-galactosyl-(1->3)-1D-myo-inositol		1-alpha-D-Galactosyl-myo-inositol	Galactinol	C12H22O11	alpha-D-galactosyl-(1->3)-1D-myo-inositol	O-alpha-D-Galactosyl-(1->3)-1D-myo-inositol	3-O-alpha-D-Galactosyl-1D-myo-inositol	342.29648	InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1	VCWMRQDBPZKXKG-DXNLKLAMSA-N	OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	1-O-alpha-D-Galactosyl-D-myo-inositol		chebi:46953		kegg	G10488	C01235;	;hmdb	HMDB05826;	;formula	C12H22O11;	;cas	3687-64-7;	;metacyc	CPD-458;	;knapsack	C00001162;	;pmid	7688662	17439666
chebi:34026				1,1,1-Trichloro-2-(4-hydroxyphenyl)-2-(4-methoxyphenyl)ethane		BUZUQNXGKRJIJT-UHFFFAOYSA-N	331.622	Monohydroxymethoxychlor	1,1,1-Trichloro-2-(4-hydroxyphenyl)-2-(4-methoxyphenyl)ethane	COc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl	C15H13Cl3O2	InChI=1S/C15H13Cl3O2/c1-20-13-8-4-11(5-9-13)14(15(16,17)18)10-2-6-12(19)7-3-10/h2-9,14,19H,1H3				cas	28463-03-8;	;kegg	C14389;	;formula	C15H13Cl3O2
chebi:97500				LSM-8879		InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-7-5-6-16(12-24)21(18)30-11-10-17-8-9-19(29-4)20(31-17)14-26(3)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17+,19-,20-/m1/s1	WNHZFTQVONQUSH-MCYKXBRJSA-N	C23H31N3O5	429.510	C[C@@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C		chebi:24995		lincs	LSM-8879;	;formula	C23H31N3O5
chebi:48463				N-(2,6-dichlorobenzoyl)-3-[6-(2,6-dimethoxyphenyl)-2-naphthyl]alanine		C28H23Cl2NO5	N-(2,6-dichlorobenzoyl)-3-[6-(2,6-dimethoxyphenyl)naphthalen-2-yl]alanine	2-[(2,6-dichlorobenzoyl)amino]-3-[6-(2,6-dimethoxyphenyl)-2-naphthyl]propanoic acid	FAMJWPBIAKZQIJ-UHFFFAOYSA-N	InChI=1S/C28H23Cl2NO5/c1-35-23-7-4-8-24(36-2)25(23)19-12-11-17-13-16(9-10-18(17)15-19)14-22(28(33)34)31-27(32)26-20(29)5-3-6-21(26)30/h3-13,15,22H,14H2,1-2H3,(H,31,32)(H,33,34)	COc1cccc(OC)c1-c1ccc2cc(CC(NC(=O)c3c(Cl)cccc3Cl)C(O)=O)ccc2c1	524.39200		chebi:51569	chebi:23697		patent	EP1870402;	;formula	C28H23Cl2NO5
chebi:115045				4-[oxo-[1-(2,4,6-trimethylphenyl)sulfonyl-4-piperidinyl]methyl]-1-piperazinecarboxylic acid ethyl ester		CCOC(=O)N1CCN(CC1)C(=O)C2CCN(CC2)S(=O)(=O)C3=C(C=C(C=C3C)C)C	C22H33N3O5S	InChI=1S/C22H33N3O5S/c1-5-30-22(27)24-12-10-23(11-13-24)21(26)19-6-8-25(9-7-19)31(28,29)20-17(3)14-16(2)15-18(20)4/h14-15,19H,5-13H2,1-4H3	RWPGXQYABKRTBC-UHFFFAOYSA-N	451.581		chebi:35358		lincs	LSM-26507;	;formula	C22H33N3O5S
chebi:60860				6-ammonio-5-oxocyclohex-2-ene-1-carboxylate		6-ammonio-5-oxocyclohex-2-ene-1-carboxylate	AQGCSVBPRRQXIN-UHFFFAOYSA-N	155.15130	[NH3+]C1C(C=CCC1=O)C([O-])=O	InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)	C7H9NO3	6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion				formula	C7H9NO3
chebi:106403				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(5-pyrimidinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CN=CN=C3)C)OC)C	469.577	InChI=1S/C25H35N5O4/c1-6-24(31)28-20-7-8-21-22(9-20)34-15-18(3)30(13-19-10-26-16-27-11-19)12-17(2)23(33-5)14-29(4)25(21)32/h7-11,16-18,23H,6,12-15H2,1-5H3,(H,28,31)/t17-,18-,23+/m0/s1	C25H35N5O4	GKKKBEGITMWCFG-IUKKYPGJSA-N		chebi:24995		lincs	LSM-17762;	;formula	C25H35N5O4
chebi:87575				ethyl 4-octenoate		CCCC=CCCC(=O)OCC	WRUZCQAJIHSQPL-UHFFFAOYSA-N	InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h6-7H,3-5,8-9H2,1-2H3	C10H18O2	ethyl oct-4-enoate	170.24870		chebi:78206		reaxys	5245279;	;formula	C10H18O2
chebi:119637				3-[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-N,N-dimethylbenzamide		C24H33N3O5S	475.603	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@@H]1CNC)[C@H](C)CO	BXSLUDILSQPBHO-GSHUGGBRSA-N	InChI=1S/C24H33N3O5S/c1-16-14-27(17(2)15-28)33(30,31)23-10-9-19(12-21(23)32-22(16)13-25-3)18-7-6-8-20(11-18)24(29)26(4)5/h6-12,16-17,22,25,28H,13-15H2,1-5H3/t16-,17+,22+/m0/s1		chebi:22702		lincs	LSM-31083;	;formula	C24H33N3O5S
chebi:4962				Fabianine		InChI=1S/C14H21NO/c1-9-5-8-12(14(3,4)16)13-11(9)7-6-10(2)15-13/h6-7,9,12,16H,5,8H2,1-4H3/t9-,12+/m0/s1	C14H21NO	C[C@H]1CC[C@H](c2nc(C)ccc12)C(C)(C)O	ZKWQRKACMGTYMH-JOYOIKCWSA-N	Fabianine	219.323				cas	6871-51-8;	;kegg	C09949;	;knapsack	C00001973;	;formula	C14H21NO
chebi:91719				2-[[3-(2-amino-2-carboxyethyl)-2,6-dioxo-1-pyrimidinyl]methyl]benzoic acid		C15H15N3O6	333.297	InChI=1S/C15H15N3O6/c16-11(14(22)23)8-17-6-5-12(19)18(15(17)24)7-9-3-1-2-4-10(9)13(20)21/h1-6,11H,7-8,16H2,(H,20,21)(H,22,23)	C1=CC=C(C(=C1)CN2C(=O)C=CN(C2=O)CC(C(=O)O)N)C(=O)O	UUIYULWYHDSXHL-UHFFFAOYSA-N		chebi:33704		lincs	LSM-1574;	;formula	C15H15N3O6
chebi:27602		chebi:12324	chebi:22395	chebi:10252		O-alpha-D-glucosyl poly(glycerol phosphate) macromolecule		alpha-[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]-omega-hydroxypoly{oxy[2-(beta-D-glucopyranosyloxy)propane-1,3-diyl]oxy(hydroxyphosphoryl)}	O-alpha-D-glucosyl poly(glycerol phosphate)	alpha-D-Glucosylpoly(glycerol phosphate)	C9H19O11P(C3H7O5P)n		chebi:15943		kegg	C04508;	;formula	C9H19O11P(C3H7O5P)n
chebi:87777				(4E,6E)-3-hydroxydeca-4,6-dienoic acid		(4E,6E)-3-hydroxydeca-4,6-dienoic acid	CCC/C=C/C=C/C(CC(O)=O)O	184.233	C10H16O3	InChI=1S/C10H16O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h4-7,9,11H,2-3,8H2,1H3,(H,12,13)/b5-4+,7-6+	PHDSHECSYICDQB-YTXTXJHMSA-N		chebi:35868		formula	C10H16O3
chebi:124844				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		C17H27N3O5S	385.480	HMGKWXPABBQPJW-XHBSWPGZSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CNC)[C@H](C)CO	InChI=1S/C17H27N3O5S/c1-11-9-20(12(2)10-21)17(22)14-7-13(19-26(4,23)24)5-6-15(14)25-16(11)8-18-3/h5-7,11-12,16,18-19,21H,8-10H2,1-4H3/t11-,12-,16-/m1/s1		chebi:35358		lincs	LSM-36286;	;formula	C17H27N3O5S
chebi:102005				(2R,3S,4S)-1-[1,3-benzodioxol-5-yl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		C19H16N2O4	InChI=1S/C19H16N2O4/c20-9-14-18(12-4-2-1-3-5-12)15(10-22)21(14)19(23)13-6-7-16-17(8-13)25-11-24-16/h1-8,14-15,18,22H,10-11H2/t14-,15+,18-/m0/s1	C1OC2=C(O1)C=C(C=C2)C(=O)N3[C@@H]([C@H]([C@@H]3C#N)C4=CC=CC=C4)CO	NUSFKYNBTAYYBW-DAYGRLMNSA-N	336.342				lincs	LSM-13366;	;formula	C19H16N2O4
chebi:3416				Carfentrazone-ethyl		412.192	InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3	CCOC(=O)C(Cl)Cc1cc(c(F)cc1Cl)-n1nc(C)n(C(F)F)c1=O	MLKCGVHIFJBRCD-UHFFFAOYSA-N	Carfentrazone-ethyl	C15H14Cl2F3N3O3				cas	128639-02-1;	;kegg	C11094;	;formula	C15H14Cl2F3N3O3
chebi:60689				cembrane		280.53160	InChI=1S/C20H40/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h16-20H,6-15H2,1-5H3	C20H40	LHORCXXUZJAMPU-UHFFFAOYSA-N	1,7,11-trimethyl-4-(propan-2-yl)cyclotetradecane	CC1CCCC(C)CCC(CCC(C)CCC1)C(C)C				cas	1786-12-5;	;formula	C20H40
chebi:50454				acyclic desferrioxamine		acyclic desferrioxamines		chebi:50453		formula	
chebi:83198				desferrialbomycins		deferrialbomycins	C36H58N10O17SR	CC(=O)N(O)CCC[C@H](N)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H](O)[C@H]1S[C@H]([C@H](O)[C@H]1O)n1ccc(=[*])n(C)c1=O)C(O)=O		chebi:24650	chebi:48545	chebi:25384		formula	C36H58N10O17SR
chebi:70360				3beta-Acetoxyeriocasin D		C24H34O8	3beta,19-diacetoxy-1alpha,6beta-dihydroxy-7,16-dioxoent-abieta-15(17)-ene	InChI=1S/C24H34O8/c1-12(10-25)15-6-7-17-16(8-15)20(29)21(30)22-23(4,11-31-13(2)26)19(32-14(3)27)9-18(28)24(17,22)5/h10,15-19,21-22,28,30H,1,6-9,11H2,2-5H3/t15-,16-,17-,18+,19+,21-,22-,23-,24-/m1/s1	MTEJSIXALGJBGG-JWWKOUDBSA-N	450.52200	[H][C@@]12C[C@@H](CC[C@@]1([H])[C@]1(C)[C@@H](O)C[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]1([H])[C@H](O)C2=O)C(=C)C=O				pmid	20949916;	;formula	C24H34O8
chebi:119638				N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridinecarboxamide		523.646	C28H33N3O5S	InChI=1S/C28H33N3O5S/c1-19-9-5-6-10-23(19)22-12-13-27-25(15-22)36-26(17-30(4)28(33)24-11-7-8-14-29-24)20(2)16-31(21(3)18-32)37(27,34)35/h5-15,20-21,26,32H,16-18H2,1-4H3/t20-,21+,26-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@H]1CN(C)C(=O)C4=CC=CC=N4)[C@H](C)CO	UWPUNYQEQGJQBN-UZINWLIJSA-N		chebi:25529		lincs	LSM-31084;	;formula	C28H33N3O5S
chebi:111238				1-(anilinomethylidene)-2-naphthalenone		C1=CC=C(C=C1)NC=C2C(=O)C=CC3=CC=CC=C32	247.292	InChI=1S/C17H13NO/c19-17-11-10-13-6-4-5-9-15(13)16(17)12-18-14-7-2-1-3-8-14/h1-12,18H	CWCYUNGEXLJKIK-UHFFFAOYSA-N	C17H13NO				lincs	LSM-22694;	;formula	C17H13NO
chebi:9457				terpinolene		1-methyl-4-(1-methylethylidene)cyclohexene	136.23404	p-mentha-1,4(8)-diene	1,4(8)-p-menthadiene	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3	4-isopropylidene-1-methylcyclohexene	Terpinolene	1-methyl-4-(propan-2-ylidene)cyclohexene	alpha-terpinolene	1-methyl-4-(1-methylethylidene)-1-cyclohexene	MOYAFQVGZZPNRA-UHFFFAOYSA-N	terpinolene	isoterpinene	CC1=CCC(CC1)=C(C)C	Terpinolen	C10H16		chebi:50073		beilstein	1851203;	;kegg	C06075;	;hmdb	HMDB36994;	;formula	C10H16;	;lipid_maps_instance	LMPR0102090062;	;cas	586-62-9;	;metacyc	CPD-4890;	;reaxys	1851203;	;knapsack	C00000861;	;pmid	22428252	23339024	22740904	22160253
chebi:102563				(2R,3R,4R)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		InChI=1S/C17H15FN2O3S/c18-13-6-8-14(9-7-13)24(22,23)20-15(10-19)17(16(20)11-21)12-4-2-1-3-5-12/h1-9,15-17,21H,11H2/t15-,16-,17+/m0/s1	346.378	C1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2C#N)S(=O)(=O)C3=CC=C(C=C3)F)CO	C17H15FN2O3S	LIAUQGYQVCFFMZ-YESZJQIVSA-N				lincs	LSM-13910;	;formula	C17H15FN2O3S
chebi:107309				2-(4-chlorophenyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole		C14H8ClFN2O	274.678	VWMVJTUMOMXODY-UHFFFAOYSA-N	InChI=1S/C14H8ClFN2O/c15-11-5-1-9(2-6-11)13-17-18-14(19-13)10-3-7-12(16)8-4-10/h1-8H	C1=CC(=CC=C1C2=NN=C(O2)C3=CC=C(C=C3)Cl)F				lincs	LSM-18663;	;formula	C14H8ClFN2O
chebi:126445				(5S)-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		CC(C)[C@H]1COCN2C(=CN=N2)CCCC(=O)N1	252.313	YGTMSLYUXYIAPG-LLVKDONJSA-N	InChI=1S/C12H20N4O2/c1-9(2)11-7-18-8-16-10(6-13-15-16)4-3-5-12(17)14-11/h6,9,11H,3-5,7-8H2,1-2H3,(H,14,17)/t11-/m1/s1	C12H20N4O2				lincs	LSM-38009;	;formula	C12H20N4O2
chebi:88881				TG(18:2(9Z,12Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6]		TAG(18:2w6/18:1w9/18:3w3)	TG(18:2n6/18:1n9/18:3n3)	TAG(18:2n6/18:1n9/18:3n3)	TAG(54:6)	(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	TG(18:2w6/18:1w9/18:3w3)	TG(54:6)	Tracylglycerol(54:6)	InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-30,54H,4-6,8-9,11-15,18,21-24,31-53H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,30-27-/t54-/m0/s1	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O	1-Linoleoyl-2-oleoyl-3-alpha-linolenoyl-glycerol	POGJAUDNOWLVNS-GTFIAHEWSA-N	879.387	TG(18:2/18:1/18:3)	Tracylglycerol(18:2w6/18:1w9/18:3w3)	Triacylglycerol	Tracylglycerol(18:2/18:1/18:3)	Tracylglycerol(18:2n6/18:1n9/18:3n3)	1-Linoleoyl-2-oleoyl-3-a-linolenoyl-glycerol	C57H98O6	Triglyceride	TAG(18:2/18:1/18:3)		chebi:17855		hmdb	HMDB10482;	;pmid	20671299;	;formula	C57H98O6
chebi:44576		chebi:965	chebi:44572		2'-hydroxybiphenyl-2-sulfinic acid		2'-Hydroxybiphenyl-2-sulfinate	InChI=1S/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)	234.273	2'-hydroxy-[1,1'-biphenyl]-2-sulfinic acid	C1(=CC=CC=C1O)C2=CC=CC=C2S(O)=O	2-(2-Hydroxyphenyl)benzenesulfinate	C12H10O3S	HPKSNFTYZHYEKV-UHFFFAOYSA-N		chebi:37783		cas	77136-31-3;	;pdbechem	OBP;	;kegg	C06742;	;formula	C12H10O3S	234.273;	;beilstein	4427340;	;drugbank	DB08319
chebi:93165				(3S)-3-[[[(2S)-1-[(2S)-2-[[(3-chloro-4-methoxyphenyl)-oxomethyl]amino]-3,3-dimethyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-cyanopropanoic acid		CC(C)(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C#N)NC(=O)C2=CC(=C(C=C2)OC)Cl	C23H29ClN4O6	ZTFQTNQZXWLZHY-URLQWDBASA-N	492.953	InChI=1S/C23H29ClN4O6/c1-23(2,3)19(27-20(31)13-7-8-17(34-4)15(24)10-13)22(33)28-9-5-6-16(28)21(32)26-14(12-25)11-18(29)30/h7-8,10,14,16,19H,5-6,9,11H2,1-4H3,(H,26,32)(H,27,31)(H,29,30)/t14-,16-,19+/m0/s1		chebi:16670		lincs	LSM-3482;	;formula	C23H29ClN4O6
chebi:66605				(+)-lyoniresinol 4,4'-bis-O-beta-D-glucopyranoside		4-[(1S,2R,3R)-7-(beta-D-glucopyranosyloxy)-2,3-bis(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2,6-dimethoxyphenyl beta-D-glucopyranoside	WDBFWRZVSDUFTE-AUWKFTQZSA-N	744.73410	InChI=1S/C34H48O18/c1-45-17-7-14(8-18(46-2)30(17)51-33-28(43)26(41)24(39)20(11-37)49-33)22-16(10-36)15(9-35)5-13-6-19(47-3)31(32(48-4)23(13)22)52-34-29(44)27(42)25(40)21(12-38)50-34/h6-8,15-16,20-22,24-29,33-44H,5,9-12H2,1-4H3/t15-,16-,20+,21+,22+,24+,25+,26-,27-,28+,29+,33-,34-/m0/s1	C34H48O18	COc1cc(cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1[C@@H](CO)[C@H](CO)Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c12		chebi:15734	chebi:22798	chebi:51681		reaxys	10142896;	;formula	C34H48O18;	;pmid	15744094
chebi:79910				17beta-Hydroxy-A-norandrost-3(5)-en-2-one propionate		C21H30O3	InChI=1S/C21H30O3/c1-4-19(23)24-18-8-7-16-15-6-5-13-11-14(22)12-21(13,3)17(15)9-10-20(16,18)2/h11,15-18H,4-10,12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1	MXTKBLVVTKERGO-ZKHIMWLXSA-N	CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@]4(C)[C@H]3CC[C@]12C	330.46110		chebi:33308		kegg	C15409;	;formula	C21H30O3
chebi:126419				(2S,3R,4R)-2-(acetamidomethyl)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide		385.501	LLORUJGLHNUMBM-QHAWAJNXSA-N	CCCNC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=C(C=C2)C3=CCCC3)CNC(=O)C	C22H31N3O3	InChI=1S/C22H31N3O3/c1-3-12-23-22(28)25-19(13-24-15(2)27)21(20(25)14-26)18-10-8-17(9-11-18)16-6-4-5-7-16/h6,8-11,19-21,26H,3-5,7,12-14H2,1-2H3,(H,23,28)(H,24,27)/t19-,20+,21-/m1/s1				lincs	LSM-37984;	;formula	C22H31N3O3
chebi:104812				N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		C31H45N3O5	IMDGVULVCKQBDZ-PHBCIFJZSA-N	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h7-9,13-16,18,22-24,29,35H,10-12,17,19-21H2,1-6H3/t22-,23-,24+,29+/m0/s1	539.707	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-16175;	;formula	C31H45N3O5
chebi:79137				oscr#15		C16H28O6	10-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-decenoic acid	316.38990	InChI=1S/C16H28O6/c1-12-13(17)11-14(18)16(22-12)21-10-8-6-4-2-3-5-7-9-15(19)20/h7,9,12-14,16-18H,2-6,8,10-11H2,1H3,(H,19,20)/b9-7+/t12-,13+,14+,16+/m0/s1	(2E)-10-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]dec-2-enoic acid	LNUSDHULQVPZFO-RYJVCDSQSA-N	C[C@@H]1O[C@@H](OCCCCCCC\\C=C\\C(O)=O)[C@H](O)C[C@H]1O		chebi:79020		cas	1355682-03-9;	;smid	oscr%2315;	;pmid	22239548;	;formula	C16H28O6;	;reaxys	22233400
chebi:29712				beta-Fabatriose		alpha-L-Rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucuronopyranoside	InChI=1S/C18H30O16/c1-3-5(20)7(22)11(26)17(30-3)34-14-8(23)6(21)4(2-19)31-18(14)33-13-10(25)9(24)12(15(27)28)32-16(13)29/h3-14,16-26,29H,2H2,1H3,(H,27,28)/t3-,4+,5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,16+,17-,18-/m0/s1	beta-Fabatriose	502.422	NDHWVPLSWYRBNC-HNQAFTETSA-N	C18H30O16	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)O[C@@H]([C@@H](O)[C@@H]2O)C(O)=O)[C@H](O)[C@H](O)[C@H]1O				kegg	C12082;	;formula	C18H30O16
chebi:106949				1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		DYIGNVBEUCFAEB-QBMQIYCRSA-N	558.686	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C	InChI=1S/C30H43FN4O5/c1-20-17-35(21(2)19-36)29(37)26-16-25(33-30(38)32-24-11-9-23(31)10-12-24)13-14-27(26)40-22(3)8-6-7-15-39-28(20)18-34(4)5/h9-14,16,20-22,28,36H,6-8,15,17-19H2,1-5H3,(H2,32,33,38)/t20-,21+,22-,28-/m0/s1	C30H43FN4O5		chebi:24995		lincs	LSM-18303;	;formula	C30H43FN4O5
chebi:76184				alpha-linolenoyl bioconjugate		alpha-linolenoic acid bioconjugate	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC([*])=O	C18H29OR	alpha-linolenoyl-R	(9Z,12Z,15Z)-octadecatrienoic acid bioconjugate	(9Z,12Z,15Z)-octadecatrienoyl-R	(9Z,12Z,15Z)-octadecatrienoyl bioconjugate				formula	C18H29OR
chebi:113525				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-naphthalenyl ester		509.598	C27H35N5O5	JATGFWCPGFHVCF-OHUGHZGNSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)N=N2)[C@@H](C)CO	InChI=1S/C27H35N5O5/c1-19-14-32(20(2)17-33)26(34)9-6-12-31-15-23(28-29-31)18-36-25(19)16-30(3)27(35)37-24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13,15,19-20,25,33H,6,9,12,14,16-18H2,1-3H3/t19-,20+,25-/m1/s1		chebi:24995		lincs	LSM-24932;	;formula	C27H35N5O5
chebi:103652				1-[[(3S,9R,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		C33H49N5O6	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	YYAGCQUXHYGTOT-SODQHWRNSA-N	611.773	InChI=1S/C33H49N5O6/c1-22(2)34-33(42)37(6)20-30-23(3)19-38(24(4)21-39)31(40)28-18-27(36-32(41)35-26-13-8-7-9-14-26)15-16-29(28)44-25(5)12-10-11-17-43-30/h7-9,13-16,18,22-25,30,39H,10-12,17,19-21H2,1-6H3,(H,34,42)(H2,35,36,41)/t23-,24+,25-,30-/m0/s1		chebi:24995		lincs	LSM-14996;	;formula	C33H49N5O6
chebi:97008				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		ZTOSEQHRKGCZOZ-KGVIQGDOSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)N=N2)[C@@H](C)CO	C24H34F3N5O3	497.555	InChI=1S/C24H34F3N5O3/c1-17-11-32(18(2)15-33)23(34)9-6-10-31-13-20(28-29-31)16-35-22(17)14-30(3)12-19-7-4-5-8-21(19)24(25,26)27/h4-5,7-8,13,17-18,22,33H,6,9-12,14-16H2,1-3H3/t17-,18+,22-/m1/s1		chebi:24995		lincs	LSM-8387;	;formula	C24H34F3N5O3
chebi:62060				4-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-NHAc		4-deoxy-alpha-D-xylo-hexopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-N-acetyl-beta-D-glucopyranosylamine	3-deoxy-alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosylamine	529.48960	CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)C[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O	InChI=1S/C20H35NO15/c1-6(25)21-18-14(30)13(29)16(10(5-24)33-18)35-20-15(31)17(12(28)9(4-23)34-20)36-19-11(27)8(26)2-7(3-22)32-19/h7-20,22-24,26-31H,2-5H2,1H3,(H,21,25)/t7-,8-,9+,10+,11+,12-,13+,14+,15+,16+,17-,18+,19+,20-/m0/s1	C20H35NO15	KONSXHPNYHLRJI-SDZDCRGESA-N				pmid	12151204;	;formula	C20H35NO15;	;reaxys	9243401
chebi:130627				1-cyclohexyl-3-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	ZMXRTTQUHKREAD-GBJJYOARSA-N	C37H56N4O6	652.865	InChI=1S/C37H56N4O6/c1-26-22-41(27(2)25-42)36(43)33-21-31(39-37(44)38-30-12-7-6-8-13-30)16-19-34(33)47-28(3)11-9-10-20-46-35(26)24-40(4)23-29-14-17-32(45-5)18-15-29/h14-19,21,26-28,30,35,42H,6-13,20,22-25H2,1-5H3,(H2,38,39,44)/t26-,27-,28-,35+/m1/s1		chebi:24995		lincs	LSM-42176;	;formula	C37H56N4O6
chebi:130155				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	SPNWIHHPPMUGLU-JVAKCPTJSA-N	585.522	InChI=1S/C30H34Cl2N4O4/c1-19-15-36(20(2)18-37)29(38)14-23-13-24(34-30(39)22-8-10-33-11-9-22)5-7-27(23)40-28(19)17-35(3)16-21-4-6-25(31)26(32)12-21/h4-13,19-20,28,37H,14-18H2,1-3H3,(H,34,39)/t19-,20-,28-/m0/s1	C30H34Cl2N4O4		chebi:25529		lincs	LSM-41705;	;formula	C30H34Cl2N4O4
chebi:17334		chebi:14742	chebi:7961	chebi:25869		penicillin		Penicillin	penicillins	C9H11N2O4SR	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC([*])=O)C(O)=O	243.26000		chebi:25865		wikipedia	Penicillin;	;kegg	C00395;	;pmid	7061385	7798534	12833570	1502708	11851248	16033609;	;formula	C9H11N2O4SR
chebi:35982				hepta-4,6-dienoate				chebi:24512		formula	
chebi:130392				(2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-2-(hydroxymethyl)-N-propan-2-yl-4-[(propan-2-ylamino)methyl]-1-azetidinecarboxamide		BSSUTQZTYNNNAP-YTFSRNRJSA-N	InChI=1S/C24H37N3O2/c1-16(2)25-14-21-23(22(15-28)27(21)24(29)26-17(3)4)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h8,10-13,16-17,21-23,25,28H,5-7,9,14-15H2,1-4H3,(H,26,29)/t21-,22+,23+/m0/s1	C24H37N3O2	399.570	CC(C)NC[C@H]1[C@H]([C@H](N1C(=O)NC(C)C)CO)C2=CC=C(C=C2)C3=CCCCC3				lincs	LSM-41941;	;formula	C24H37N3O2
chebi:76218				(R)-2-hydroxyhexacosanoic acid		CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O	(R)-2-hydroxycerotic acid	(2R)-2-hydroxyhexacosanoic acid	412.68930	InChI=1S/C26H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27)26(28)29/h25,27H,2-24H2,1H3,(H,28,29)/t25-/m1/s1	(R)-alpha-hydroxyhexacosanoic acid	IFYDZTDBJZWEPK-RUZDIDTESA-N	C26H52O3		chebi:27283	chebi:10283		reaxys	1729300;	;formula	C26H52O3;	;lipid_maps_instance	LMFA01050263
chebi:125126				LSM-36588		CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)CC4=CC=CC=N4	305.417	NUJLANJDZAUKOX-YOFSQIOKSA-N	C20H23N3	InChI=1S/C20H23N3/c1-2-5-15-7-9-16(10-8-15)20-18-13-23(14-19(20)22-18)12-17-6-3-4-11-21-17/h2-11,18-20,22H,12-14H2,1H3/t18-,19+,20?				lincs	LSM-36588;	;formula	C20H23N3
chebi:60290				alpha-Delta(4,5)HexpUA-(1->3)-beta-D-GalpNAc66-(1->4)-beta-D-GlcpUA-(1->3)-beta-D-GalpNAc6S-(1->4)-beta-D-GlcpUA-(1->3)-beta-D-GalpNAc4S-(1->4)-beta-D-GlcpUA2S-(1->3)-D-GalpNAc6S		DeltaC-C-A-D	InChI=1S/C54H81N3O60S5/c1-8(59)55-15-31(18(62)12(101-47(15)82)5-98-118(83,84)85)107-54-39(117-122(95,96)97)28(72)36(42(115-54)46(80)81)110-53-29(73)37(30(11(4-58)102-53)116-121(92,93)94)111-52-27(71)24(68)35(41(114-52)45(78)79)109-49-17(57-10(3)61)33(20(64)14(104-49)7-100-120(89,90)91)106-51-26(70)23(67)34(40(113-51)44(76)77)108-48-16(56-9(2)60)32(19(63)13(103-48)6-99-119(86,87)88)105-50-25(69)21(65)22(66)38(112-50)43(74)75/h11-21,23-37,39-42,47-54,58,62-73,82H,4-7H2,1-3H3,(H,55,59)(H,56,60)(H,57,61)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)/t11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21?,23-,24-,25?,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37-,39-,40+,41+,42+,47+,48+,49+,50+,51-,52-,53-,54+/m1/s1	CC(=O)N[C@H]1[C@@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@H]7OC(C(O)=O)=C(O)C(O)C7O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1OS(O)(=O)=O)C(O)=O	DeltaHexUAalpha1-3GalNAc(6S)beta1-4GlcUAbeta1-3GalNAc(6S)beta1-4GlcUAbeta1-3GalNAc(4S)beta1-4GlcUA(2S)beta1-3GalNAc(6S)	(1S)-hex-4-enopyranuronosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->3)-4-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-O-sulfo-beta-D-glucopyranuronosyl-(1->3)-2-acetamido-2-deoxy-6-O-sulfo-D-galactopyranose	C54H81N3O60S5	1892.53000	OCOWABIZUVQANM-SWDHKQPOSA-N				pmid	17884822;	;formula	C54H81N3O60S5
chebi:50311				1,2-oxazolidine		C1CNOC1	1,2-oxazolidine	1-oxa-2-azacyclopentane	isoxazolidine	CIISBYKBBMFLEZ-UHFFFAOYSA-N	InChI=1S/C3H7NO/c1-2-4-5-3-1/h4H,1-3H2	73.09382	C3H7NO	2-isoxazolidine		chebi:38330		cas	504-72-3;	;beilstein	102452;	;formula	C3H7NO
chebi:7009				Moxonidine		C9H12ClN5O	Moxonidine	InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)	WPNJAUFVNXKLIM-UHFFFAOYSA-N	COc1nc(C)nc(Cl)c1NC1=NCCN1	241.678				cas	75438-57-2;	;lincs	LSM-3743;	;kegg	C07451	D05087;	;formula	C9H12ClN5O
chebi:29639				N-(3-oxododecanoyl)homoserine lactone		N-(3-ketododecanoyl)homoserine lactone	3-oxo-C12-HSL	N-(3-Oxododecanoyl)homoserine lactone	N-(3-oxododecanoyl)homoserine lactone	3-Oxo-N-(tetrahydro-2-oxo-3-furanyl)dodecanamide	3-oxo-N-(2-oxotetrahydrofuran-3-yl)dodecanamide	Pseudomonas aeruginosa autoinducer	3-oxo-C12-AHL	C16H27NO4	CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O	PHSRRHGYXQCRPU-UHFFFAOYSA-N	PA Autoinducer	InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)	297.38990		chebi:83169		cas	152833-54-0;	;kegg	C11840;	;pmid	7878006	15328111	21190852	15060029	18178738	8830697	14500500	18452426	16984415	17400249	21305014	12837389	18465897;	;formula	C16H27NO4;	;reaxys	10100143
chebi:63085				beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	nLc8Cer	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer	1761.80910	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer	Galbeta1->4GlcNAcbeta1->3Galbeta1->4GlcNAcbeta1->3Galbeta1->4GlcNAcbeta1->3Galbeta1->4GlcCer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O	C73H125N4O43R	(Gal)4 (Glc)1 (GlcNAc)3 (Cer)1		chebi:36644		kegg	G00069;	;pmid	2456365;	;formula	C73H125N4O43R
chebi:82331				Glu-P-2		C10H8N4	BUXVIXBGMQXWGT-UHFFFAOYSA-N	2-Aminodipyrido[1,2-a:3',2'-d]imidazole	184.19730	Nc1ccc2nc3ccccn3c2n1	InChI=1S/C10H8N4/c11-8-5-4-7-10(13-8)14-6-2-1-3-9(14)12-7/h1-6H,(H2,11,13)				cas	67730-10-3;	;kegg	C19245;	;formula	C10H8N4
chebi:76624				20-HETE(1-)		20-hydroxy-(5Z,8Z,11Z,14Z)-eicosatetraenoate	C20H31O3	(5Z,8Z,11Z,14Z)-20-hydroxyicosatetraenoate	20-OH-C20:4(omega-6)(1-)	OCCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O	NNDIXBJHNLFJJP-DTLRTWKJSA-M	(5Z,8Z,11Z,14Z)-20-hydroxyeicosatetraenoate	InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/p-1/b3-1-,6-4-,9-7-,12-10-	omega-hydroxyarachidonate	20-hydroxyarachidonate	20-hydroxy-(5Z,8Z,11Z,14Z)-icosatetraenoate	319.45830	(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate		chebi:76567	chebi:76307	chebi:57560		formula	C20H31O3
chebi:113792				1-cyclohexyl-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CNC)[C@@H](C)CO	C24H38N4O4	446.584	InChI=1S/C24H38N4O4/c1-16-14-28(17(2)15-29)23(30)12-18-11-20(9-10-21(18)32-22(16)13-25-3)27-24(31)26-19-7-5-4-6-8-19/h9-11,16-17,19,22,25,29H,4-8,12-15H2,1-3H3,(H2,26,27,31)/t16-,17+,22+/m1/s1	UULCDSMPFJBLQO-JLHGSKIFSA-N		chebi:35618		lincs	LSM-25224;	;formula	C24H38N4O4
chebi:50091				S-nitrosoglutathione		InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6-/m0/s1	glutathione thionitrite	nitrosoglutathione	HYHSBSXUHZOYLX-WDSKDSINSA-N	SNOG	L-gamma-glutamyl-S-nitroso-L-cysteinylglycine	N-(N-L-gamma-glutamyl-S-nitroso-L-cysteinyl)glycine	C10H16N4O7S	N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(O)=O)C(O)=O	336.32280	GSNO				cas	57564-91-7;	;beilstein	3566211;	;formula	C10H16N4O7S
chebi:50314				fluoronium		fluoranium	H2F(+)	InChI=1S/FH2/h1H2/q+1	[FH2](+)	[H][F+][H]	21.01428	FH2	fluoronium	YNESUKSMQODWNS-UHFFFAOYSA-N				formula	FH2
chebi:97117				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	C27H39N3O6	InChI=1S/C27H39N3O6/c31-17-24-26-22(15-20(35-24)16-25(32)28-8-11-30-9-2-1-3-10-30)21-14-19(4-5-23(21)36-26)29-27(33)18-6-12-34-13-7-18/h4-5,14,18,20,22,24,26,31H,1-3,6-13,15-17H2,(H,28,32)(H,29,33)/t20-,22-,24-,26+/m0/s1	501.616	XIMMKRXXDKAOMK-IFPZXYOKSA-N				lincs	LSM-8496;	;formula	C27H39N3O6
chebi:27919		chebi:27109	chebi:9708		tretamine		TEM	tretamine	204.23202	C9H12N6	C1CN1c1nc(nc(n1)N1CC1)N1CC1	2,4,6-tris(1-aziridinyl)-s-triazine	Triethylenemelamine	Trisaziridinyltriazine	2,4,6-tri(1-aziridinyl)-1,3,5-triazine	2,4,6-tris(1-aziridinyl)-1,3,5-triazine	IUCJMVBFZDHPDX-UHFFFAOYSA-N	2,4,6-tri(aziridin-1-yl)-1,3,5-triazine	InChI=1S/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2	2,4,6-tris(aziridin-1-yl)-1,3,5-triazine				cas	51-18-3;	;beilstein	242245;	;kegg	C07642;	;reaxys	242245;	;formula	C9H12N6
chebi:105063				4-(2-furanyl)-3-methyl-5-(4-methylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one		YSROIMPUTDSXKE-UHFFFAOYSA-N	293.321	C17H15N3O2	InChI=1S/C17H15N3O2/c1-10-5-7-12(8-6-10)20-16(13-4-3-9-22-13)14-11(2)18-19-15(14)17(20)21/h3-9,16H,1-2H3,(H,18,19)	CC1=CC=C(C=C1)N2C(C3=C(NN=C3C2=O)C)C4=CC=CO4				lincs	LSM-16426;	;formula	C17H15N3O2
chebi:130406				N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		389.489	YJKTZHWVYVUUOR-BBTUJRGHSA-N	InChI=1S/C21H31N3O4/c1-3-19(26)24-17(21(18(24)15-25)16-7-5-4-6-8-16)13-22(2)20(27)14-23-9-11-28-12-10-23/h4-8,17-18,21,25H,3,9-15H2,1-2H3/t17-,18-,21+/m0/s1	C21H31N3O4	CCC(=O)N1[C@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CN(C)C(=O)CN3CCOCC3				lincs	LSM-41955;	;formula	C21H31N3O4
chebi:61251				alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol		InChI=1S/C73H122O22P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-88-96(84,85)95-97(86,87)94-73-67(82)65(80)69(61(47-76)91-73)92-72-68(83)70(63(78)60(46-75)90-72)93-71-66(81)64(79)62(77)59(45-74)89-71/h23,25,27,29,31,33,35,37,39,41,43,59-83H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,72+,73-/m1/s1	C73H122O22P2	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O	alpha-D-mannopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl 3-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl] dihydrogen diphosphate	USQFNTGHPUIHAS-KQIVHAJBSA-N	1413.68410		chebi:26186		pmid	10485283	11001941	8759843	1087284;	;formula	C73H122O22P2
chebi:49060				2,3,4-trihydroxybutanoic acid		OCC(O)C(O)C(O)=O	136.10332	2,3,4-trihydroxybutyric acid	JPIJQSOTBSSVTP-UHFFFAOYSA-N	2,3,4-trihydroxybutanoic acid	C4H8O5	InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)	L-Threonate		chebi:24684	chebi:33755		beilstein	2205459;	;kegg	C01620;	;chemspider	388628;	;formula	C4H8O5;	;lipid_maps_instance	LMFA01050097;	;cas	7306-96-9
chebi:129625				(2R)-2-[(4S,5R)-4-methyl-5-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C33H37N3O5S/c1-24-20-36(25(2)23-37)42(38,39)33-14-11-28(27-15-17-34-18-16-27)19-31(33)41-32(24)22-35(3)21-26-9-12-30(13-10-26)40-29-7-5-4-6-8-29/h4-19,24-25,32,37H,20-23H2,1-3H3/t24-,25+,32-/m0/s1	587.731	KBDYTXJNXXZTGD-UNTHUGQZSA-N	C33H37N3O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO		chebi:35618		lincs	LSM-41176;	;formula	C33H37N3O5S
chebi:25136				malonyl-CoAs				chebi:17984		
chebi:92727				2-(3,3-diphenylpropylamino)acetamide		InChI=1S/C17H20N2O/c18-17(20)13-19-12-11-16(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16,19H,11-13H2,(H2,18,20)	C17H20N2O	C1=CC=C(C=C1)C(CCNCC(=O)N)C2=CC=CC=C2	268.354	BYGXICRJQZKUPA-UHFFFAOYSA-N				lincs	LSM-2916;	;formula	C17H20N2O
chebi:16938		chebi:4160	chebi:20989	chebi:12958	chebi:12233		6-O-phosphono-D-glucono-1,5-lactone		C6H11O9P	O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)OC(=O)[C@@H]1O	258.11990	[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate	D-gluconic acid, delta-lactone, 6-(dihydrogen phosphate)	6-phosphonoglucono-delta-lactone	InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/t2-,3-,4+,5-/m1/s1	6-Phospho-D-glucono-1,5-lactone	[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxotetrahydro-2H-pyran-2-yl]methyl dihydrogen phosphate	IJOJIVNDFQSGAB-SQOUGZDYSA-N	D-Glucono-1,5-lactone 6-phosphate				beilstein	7176900;	;cas	2641-81-8;	;kegg	C01236;	;formula	C6H11O9P
chebi:128639				1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-10-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		554.660	C28H34N4O6S	ZCTHAUMPHRHCFX-MHPIHPPYSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO	InChI=1S/C28H34N4O6S/c1-18-15-32(19(2)17-33)27(34)22-12-8-14-24(30-39(4,36)37)26(22)38-25(18)16-31(3)28(35)29-23-13-7-10-20-9-5-6-11-21(20)23/h5-14,18-19,25,30,33H,15-17H2,1-4H3,(H,29,35)/t18-,19-,25-/m0/s1				lincs	LSM-40193;	;formula	C28H34N4O6S
chebi:67588				fruticoside E		CC(C)C(=C)CC[C@H]([C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)C(O)=O	646.85100	C37H58O9	LOHRCIAMXCCSQS-RTWLVPPYSA-N	(2alpha,3beta,4alpha,5alpha)-2-(acetyloxy)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-4-methylergosta-7,24(28)-dien-21-oic acid	4alpha-methyl-2alpha-acetoxy-5alpha-ergost-7,24(28)-dien-21-oic acid-3beta-O-alpha-L-rhamnopyranoside	InChI=1S/C37H58O9/c1-18(2)19(3)9-10-24(34(42)43)27-14-13-26-23-11-12-25-20(4)33(46-35-32(41)31(40)30(39)21(5)44-35)29(45-22(6)38)17-37(25,8)28(23)15-16-36(26,27)7/h11,18,20-21,24-33,35,39-41H,3,9-10,12-17H2,1-2,4-8H3,(H,42,43)/t20-,21-,24+,25-,26-,27+,28-,29+,30-,31+,32+,33+,35-,36-,37-/m0/s1		chebi:25384	chebi:47622		reaxys	21553374;	;formula	C37H58O9;	;pmid	21428418
chebi:17578		chebi:44023	chebi:15248	chebi:9624	chebi:27022		toluene		YXFVVABEGXRONW-UHFFFAOYSA-N	Toluene	InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3	Toluen	C7H8	92.13842	TOLUENE	toluene	methylbenzene	Cc1ccccc1	phenylmethane	Toluol				wikipedia	Toluene;	;beilstein	635760;	;pdbechem	MBN;	;kegg	C01455;	;gmelin	2456;	;formula	C7H8;	;um-bbd_compid	c0114;	;cas	108-88-3;	;drugbank	DB01900;	;pmid	19969016	21802510	20347282	15796064	19635754	17497535	17725881	12213539	14512097	14559343	19384711	12876426	12237258	19928203	21840036	14605898	20837561	15542760	21655021	21430649	16601996	15119846	18832024	12784113	15193425	11314682	16348226	11182169	15567510	11991009	17145141	19261054	19429395	15015825	21731073	12062755	19825861	15019953	15695158	16316648	17175136	19765629	18397809	11846266;	;reaxys	635760
chebi:111078				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C29H43N3O7S	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC	InChI=1S/C29H43N3O7S/c1-20-18-32(21(2)19-33)29(34)26-16-23(31-40(35,36)25-12-10-24(37-5)11-13-25)9-14-27(26)39-22(3)8-6-7-15-38-28(20)17-30-4/h9-14,16,20-22,28,30-31,33H,6-8,15,17-19H2,1-5H3/t20-,21+,22-,28+/m1/s1	MPJVZFHLUPPQBG-LLTQPOKBSA-N	577.735		chebi:24995		lincs	LSM-22521;	;formula	C29H43N3O7S
chebi:91294				12,18-dihydroxyoctadecanoate		InChI=1S/C18H36O4/c19-16-12-8-7-10-14-17(20)13-9-5-3-1-2-4-6-11-15-18(21)22/h17,19-20H,1-16H2,(H,21,22)/p-1	12,18-dihydroxyoctadecanoate	12,18-dihydroxystearate	315.469	C18H35O4	ILQLNMYYQUJEBU-UHFFFAOYSA-M	[O-]C(CCCCCCCCCCC(CCCCCCO)O)=O		chebi:76307	chebi:57560		pmid	9675028;	;formula	C18H35O4
chebi:8687				pyrvinium		C26H28N3	InChI=1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1	CN(C)c1ccc2[n+](C)c(\\C=C\\c3cc(C)n(c3C)-c3ccccc3)ccc2c1	6-(dimethylamino)-2-[(E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl]-1-methylquinolinium	382.52060	QMHSXPLYMTVAMK-UHFFFAOYSA-N				wikipedia	Pyrvinium;	;kegg	C07412;	;formula	C26H28N3;	;cas	7187-62-4;	;patent	GB834990;	;reaxys	4159167;	;pmid	22332749
chebi:22140				[arabino-(1->6)-galacto]-(1->3)-beta-D-galactan		[arabino-galacto-(1->6)]-(1->3)-beta-D-galactan		chebi:37165		kegg	C07286
chebi:101131				2-[(1R,3R,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide		AWBUKOBMSNOSJG-QTRJSKNGSA-N	500.490	C22H23F3N2O6S	InChI=1S/C22H23F3N2O6S/c23-22(24,25)12-26-20(29)10-14-9-17-16-8-13(27-34(30,31)15-4-2-1-3-5-15)6-7-18(16)33-21(17)19(11-28)32-14/h1-8,14,17,19,21,27-28H,9-12H2,(H,26,29)/t14-,17-,19-,21+/m1/s1	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=CC=C4)CO)CC(=O)NCC(F)(F)F		chebi:35358		lincs	LSM-12500;	;formula	C22H23F3N2O6S
chebi:92607				(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide		CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C	InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1	UNBRKDKAWYKMIV-QWQRMKEZSA-N	C20H25N3O2	339.432				lincs	LSM-2758;	;formula	C20H25N3O2
chebi:83994				(R)-penconazole		C13H15Cl2N3	CCC[C@@H](Cn1cncn1)c1ccc(Cl)cc1Cl	InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3/t10-/m0/s1	1-[(2R)-2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole	284.18400	WKBPZYKAUNRMKP-JTQLQIEISA-N		chebi:83993		formula	C13H15Cl2N3
chebi:93531				3-[[2-(3,5-dimethyl-1-pyrazolyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-1-propanol		CC1=CC(=NN1C2=NC(=C3C4=C(CCCC4)SC3=N2)NCCCO)C	357.475	InChI=1S/C18H23N5OS/c1-11-10-12(2)23(22-11)18-20-16(19-8-5-9-24)15-13-6-3-4-7-14(13)25-17(15)21-18/h10,24H,3-9H2,1-2H3,(H,19,20,21)	C18H23N5OS	WEAXENWHNHWGBP-UHFFFAOYSA-N				lincs	LSM-3958;	;formula	C18H23N5OS
chebi:92641				4-chloro-N-(1,3,4-thiadiazol-2-yl)-5-dithiazolimine		C4HClN4S3	ZHOOKWSKEFQZOG-UHFFFAOYSA-N	C1=NN=C(S1)N=C2C(=NSS2)Cl	InChI=1S/C4HClN4S3/c5-2-3(11-12-9-2)7-4-8-6-1-10-4/h1H	236.729				lincs	LSM-2802;	;formula	C4HClN4S3
chebi:114055				(2R)-2-[(4S,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3)O[C@@H]1CN(C)C)[C@H](C)CO	418.552	InChI=1S/C22H30N2O4S/c1-16-13-24(17(2)15-25)29(26,27)22-11-10-19(18-8-6-5-7-9-18)12-20(22)28-21(16)14-23(3)4/h5-12,16-17,21,25H,13-15H2,1-4H3/t16-,17+,21+/m0/s1	VRPITXDQEALDAT-CSODHUTKSA-N	C22H30N2O4S		chebi:35618		lincs	LSM-25487;	;formula	C22H30N2O4S
chebi:44975		chebi:476	chebi:44973		1,10-phenanthroline		1,10-phenanthroline	180.20540	C12H8N2	4,5-diazaphenanthrene	c1cnc2c(c1)ccc1cccnc21	o-Phenanthroline	DGEZNRSVGBDHLK-UHFFFAOYSA-N	InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H	orthophenanthroline	1,10-PHENANTHROLINE	phen	1,10-Phenanthroline		chebi:36417		wikipedia	Phenanthroline;	;beilstein	126461;	;lincs	LSM-18864;	;kegg	C00604;	;pdbechem	PHN;	;gmelin	4040;	;formula	180.20540	C12H8N2;	;cas	66-71-7;	;drugbank	DB02365;	;pmid	6140164	11170445	18499511;	;reaxys	126461
chebi:108357				2-[(7-chloro-4-quinazolinyl)oxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone		C1COC2=C(O1)C=CC(=C2)C(=O)COC3=NC=NC4=C3C=CC(=C4)Cl	356.760	InChI=1S/C18H13ClN2O4/c19-12-2-3-13-14(8-12)20-10-21-18(13)25-9-15(22)11-1-4-16-17(7-11)24-6-5-23-16/h1-4,7-8,10H,5-6,9H2	URPFVTONTHATKL-UHFFFAOYSA-N	C18H13ClN2O4				lincs	LSM-19733;	;formula	C18H13ClN2O4
chebi:102298				[(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperazinyl)methanone		InChI=1S/C31H37FN4O3S/c1-31(2,3)40(39)36-20-23-19-26(30(38)35-15-13-34(4)14-16-35)33-29(28(23)27(36)12-17-37)22-9-7-8-21(18-22)24-10-5-6-11-25(24)32/h5-11,18-19,27,37H,12-17,20H2,1-4H3/t27-,40-/m0/s1	564.716	C31H37FN4O3S	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=CC=C4F)C(=O)N5CCN(CC5)C	SXBHHBYKOFATQA-PDBZVODSSA-N				lincs	LSM-13651;	;formula	C31H37FN4O3S
chebi:32315				zopiclone		zopiclona	GBBSUAFBMRNDJC-UHFFFAOYSA-N	zopiclonum	6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate	InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3	zopiclone	388.80800	6-(5-Chloro-2-pyridinyl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methyl-1-piperazinecarboxylate	(+-)-zopiclone	C17H17ClN6O3	CN1CCN(CC1)C(=O)OC1N(C(=O)c2nccnc12)c1ccc(Cl)cn1		chebi:39172		wikipedia	Zopiclone;	;cas	43200-80-2;	;lincs	LSM-4408;	;kegg	D01372;	;formula	C17H17ClN6O3;	;patent	US3862149	DE2300491;	;beilstein	768704;	;drugbank	DB01198
chebi:97230				(3S)-2-[(S)-tert-butylsulfinyl]-N-cyclobutyl-4-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		PZROTEJUFYWVHW-WTMVGVENSA-N	C30H34FN3O3S	535.675	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=CC=C4F)C(=O)NC5CCC5	InChI=1S/C30H34FN3O3S/c1-30(2,3)38(37)34-18-21-17-25(29(36)32-22-10-7-11-22)33-28(27(21)26(34)14-15-35)20-9-6-8-19(16-20)23-12-4-5-13-24(23)31/h4-6,8-9,12-13,16-17,22,26,35H,7,10-11,14-15,18H2,1-3H3,(H,32,36)/t26-,38-/m0/s1				lincs	LSM-8609;	;formula	C30H34FN3O3S
chebi:115591				5-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one		RDUHDVYPHAQPMC-UHFFFAOYSA-N	289.290	CC1=NNC(=O)N=C1NN=CC2=CC(=C(C=C2)OC)OC	InChI=1S/C13H15N5O3/c1-8-12(15-13(19)18-16-8)17-14-7-9-4-5-10(20-2)11(6-9)21-3/h4-7H,1-3H3,(H2,15,17,18,19)	C13H15N5O3		chebi:51681		lincs	LSM-27048;	;formula	C13H15N5O3
chebi:72698				(2R)-trihomocitric acid		InChI=1S/C9H14O7/c10-6(11)3-1-2-4-9(16,8(14)15)5-7(12)13/h16H,1-5H2,(H,10,11)(H,12,13)(H,14,15)/t9-/m1/s1	(2R)-(homo)3citric acid	(R)-trihomocitric acid	YNPKOQYWJZNZGP-SECBINFHSA-N	(2R)-2-hydroxy-1,2,6-hexanetricarboxylic acid	C9H14O7	234.20330	OC(=O)CCCC[C@@](O)(CC(O)=O)C(O)=O		chebi:27093		kegg	C16598;	;metacyc	CPD-301;	;formula	C9H14O7
chebi:30187				aluminium oxide		dialuminium trioxide	aluminium(III) oxide	Aluminiumoxid	aluminum oxide	Tonerde	Al2O3	alumina				cas	1344-28-1;	;gmelin	11099;	;formula	Al2O3
chebi:67933				petiolaroside decaacetate		C47H50O25	1014.88490	4-{5-(acetyloxy)-4-oxo-3-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]-7-[(2,3,4-tri-O-acetyl-6-deoxy-alpha-L-mannopyranosyl)oxy]-4H-chromen-2-yl}benzene-1,2-diyl diacetate	InChI=1S/C47H50O25/c1-18(48)14-35-40(64-24(7)53)43(66-26(9)55)45(68-28(11)57)47(71-35)72-41-37(58)36-33(62-22(5)51)16-30(17-34(36)70-39(41)29-12-13-31(60-20(3)49)32(15-29)61-21(4)50)69-46-44(67-27(10)56)42(65-25(8)54)38(19(2)59-46)63-23(6)52/h12-13,15-17,19,35,38,40,42-47H,14H2,1-11H3/t19-,35+,38-,40+,42+,43-,44+,45+,46-,47-/m0/s1	C[C@@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(c2)oc(-c2ccc(OC(C)=O)c(OC(C)=O)c2)c(O[C@@H]2O[C@H](CC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c3=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	WVTZEWYTKKLYOF-RFTFDKKMSA-N		chebi:47622	chebi:22798		reaxys	21451712;	;formula	C47H50O25;	;pmid	21466157
chebi:85272				(S)-flumequine		(5S)-9-fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid	DPSPPJIUMHPXMA-ZETCQYMHSA-N	C[C@H]1CCc2cc(F)cc3c2n1cc(C(O)=O)c3=O	261.24840	C14H12FNO3	InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)/t7-/m0/s1		chebi:85269		reaxys	8273774;	;formula	C14H12FNO3
chebi:89453				PC(18:3(9Z,12Z,15Z)/20:2(11Z,14Z))		Phosphatidylcholine(38:5)	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,24,44H,6-8,10,12-13,18-19,23,25-43H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,24-21-/t44-/m1/s1	Lecithin	PC aa C38:5	PC(18:3w3/20:2w6)	WQYONUAQJUQROT-HTEBOPLQSA-N	GPCho(38:5)	PC(38:5)	1-alpha-Linolenoyl-2-eicosadienoyl-sn-glycero-3-phosphocholine	GPCho(18:3n3/20:2n6)	GPCho(18:3/20:2)	(2-{[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	C46H82NO8P	Phosphatidylcholine(18:3n3/20:2n6)	Phosphatidylcholine(18:3w3/20:2w6)	GPCho(18:3w3/20:2w6)	808.121	Phosphatidylcholine(18:3/20:2)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	1-a-Linolenoyl-2-eicosadienoyl-sn-glycero-3-phosphocholine	PC(18:3n3/20:2n6)	PC(18:3/20:2)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08210;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO8P;	;pmid	24023812
chebi:110277				1-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-fluorophenyl)urea		PSOSBQVEQWFUAG-PYTYSOFPSA-N	498.548	CN1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)F	C26H31FN4O5	InChI=1S/C26H31FN4O5/c1-30-8-10-31(11-9-30)24(33)14-19-13-21-20-12-18(6-7-22(20)36-25(21)23(15-32)35-19)29-26(34)28-17-4-2-16(27)3-5-17/h2-7,12,19,21,23,25,32H,8-11,13-15H2,1H3,(H2,28,29,34)/t19-,21+,23-,25-/m0/s1				lincs	LSM-21726;	;formula	C26H31FN4O5
chebi:17229		chebi:20525	chebi:12089	chebi:2017		5-(3-hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene		4-(2,2'-bithien-5-yl)-2-hydroxybut-3-yn-1-yl acetate	C14H12O3S2	CC(=O)OCC(O)C#Cc1ccc(s1)-c1cccs1	1-acetoxy-4-[2,2']bithiophenyl-5-ylbut-3-yn-2-ol	InChI=1S/C14H12O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8,11,16H,9H2,1H3	5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene	PNRXZPUOVXRYEX-UHFFFAOYSA-N	292.37528		chebi:47622	chebi:73474	chebi:35681		beilstein	1320331;	;kegg	C04711;	;formula	C14H12O3S2
chebi:100950				N-[(2R)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl(2-thiazolylmethyl)amino]butyl]-4-methylbenzenesulfonamide		InChI=1S/C21H33N3O4S2/c1-16-6-8-19(9-7-16)30(26,27)24(18(3)15-25)12-17(2)20(28-5)13-23(4)14-21-22-10-11-29-21/h6-11,17-18,20,25H,12-15H2,1-5H3/t17-,18-,20+/m1/s1	455.637	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@@H](C)[C@H](CN(C)CC2=NC=CS2)OC)[C@H](C)CO	C21H33N3O4S2	APKXKRHWPGHKNH-GGPKGHCWSA-N		chebi:35358		lincs	LSM-12323;	;formula	C21H33N3O4S2
chebi:110610				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C26H35N5O5/c1-6-7-24(32)29-19-8-9-22-20(12-19)25(33)30(4)15-23(35-5)17(2)14-31(18(3)16-36-22)26(34)21-13-27-10-11-28-21/h8-13,17-18,23H,6-7,14-16H2,1-5H3,(H,29,32)/t17-,18-,23+/m1/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C	497.588	BHMAENWMFITTIK-PNCHPQGNSA-N	C26H35N5O5		chebi:24995		lincs	LSM-22055;	;formula	C26H35N5O5
chebi:108023				2-amino-1-(dimethylamino)-4-(1-naphthalenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile		434.533	InChI=1S/C28H26N4O/c1-31(2)32-24-15-20(18-9-4-3-5-10-18)16-25(33)27(24)26(23(17-29)28(32)30)22-14-8-12-19-11-6-7-13-21(19)22/h3-14,20,26H,15-16,30H2,1-2H3	C28H26N4O	CN(C)N1C2=C(C(C(=C1N)C#N)C3=CC=CC4=CC=CC=C43)C(=O)CC(C2)C5=CC=CC=C5	BRDWSRHFGGHGAV-UHFFFAOYSA-N				lincs	LSM-19400;	;formula	C28H26N4O
chebi:28623		chebi:3342	chebi:22994		campesterol		InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1	C28H48O	(24R)ergost-5-en-3beta-ol	SGNBVLSWZMBQTH-PODYLUTMSA-N	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C	campest-5-en-3beta-ol	Campesterol	400.68012		chebi:35348		cas	474-62-4;	;kegg	C01789;	;knapsack	C00003647;	;formula	C28H48O;	;lipid_maps_instance	LMST01030097
chebi:86089				1-stearoyl-2-myristoyl-sn-glycero-3-phosphocholine		GPCho(18:0/14:0)	(2R)-3-(octadecanoyloxy)-2-(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	C40H80NO8P	MZWGYEJOZNRLQE-KXQOOQHDSA-N	734.03890	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1	1-octadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(18:0/14:0)		chebi:66850	chebi:87691		hmdb	HMDB08031;	;formula	C40H80NO8P;	;lipid_maps_instance	LMGP01010739
chebi:119290				LSM-30739		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C#N)[C@H](C)CO	InChI=1S/C30H33N3O5S/c1-21-17-33(22(2)19-34)30(35)28-11-7-6-10-27(28)26-9-5-4-8-24(26)20-38-29(21)18-32(3)39(36,37)25-14-12-23(16-31)13-15-25/h4-15,21-22,29,34H,17-20H2,1-3H3/t21-,22+,29-/m0/s1	C30H33N3O5S	547.667	CPEICJXEUQBQMC-KERYWQKISA-N		chebi:35358		lincs	LSM-30739;	;formula	C30H33N3O5S
chebi:112785				N-(2,1,3-benzothiadiazol-4-yl)-3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxamide		CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NC3=CC=CC4=NSN=C43	388.805	InChI=1S/C17H10ClFN4O2S/c1-8-13(16(21-25-8)14-9(18)4-2-5-10(14)19)17(24)20-11-6-3-7-12-15(11)23-26-22-12/h2-7H,1H3,(H,20,24)	PGCUSUQHJOCJEK-UHFFFAOYSA-N	C17H10ClFN4O2S				lincs	LSM-24195;	;formula	C17H10ClFN4O2S
chebi:102603				N-[(1R,3R,4aR,9aS)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5CC5	C23H30N2O5	InChI=1S/C23H30N2O5/c26-12-20-23-18(9-16(29-20)10-21(27)24-11-14-3-4-14)17-8-15(5-6-19(17)30-23)25-22(28)7-13-1-2-13/h5-6,8,13-14,16,18,20,23,26H,1-4,7,9-12H2,(H,24,27)(H,25,28)/t16-,18-,20-,23+/m1/s1	WARQVQDGSWZACN-WVVHNUNQSA-N	414.496				lincs	LSM-13950;	;formula	C23H30N2O5
chebi:51340				pristanic acid		Pristaninsaeure	2,6,10,14-tetramethylpentadecanoic acid	InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)	acido pristanico	2,6,10,14-Tetramethyl-pentadecansaeure	298.50382	PAHGJZDQXIOYTH-UHFFFAOYSA-N	C19H38O2	2,6,10,14-tetramethylpentadecylic acid	CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O	acide pristanique		chebi:15904	chebi:39417	chebi:62499		formula	C19H38O2;	;lipid_maps_instance	LMFA01020250;	;cas	1189-37-3;	;reaxys	1786841;	;metacyc	PRISTANATE;	;pmid	11861706	9819701
chebi:8077				Phenoxybenzamine		303.827	Phenoxybenzamine	QZVCTJOXCFMACW-UHFFFAOYSA-N	InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3	CC(COc1ccccc1)N(CCCl)Cc1ccccc1	C18H22ClNO				cas	59-96-1;	;lincs	LSM-1729;	;kegg	C07435	D08358;	;formula	C18H22ClNO
chebi:93895				3-(1,3-benzothiazol-2-yl)-2-methoxypropanoic acid		InChI=1S/C11H11NO3S/c1-15-8(11(13)14)6-10-12-7-4-2-3-5-9(7)16-10/h2-5,8H,6H2,1H3,(H,13,14)	C11H11NO3S	COC(CC1=NC2=CC=CC=C2S1)C(=O)O	237.276	YMRYELDXMWHXIK-UHFFFAOYSA-N				lincs	LSM-4471;	;formula	C11H11NO3S
chebi:36665				3-(6-hydroxyindol-3-yl)lactic acid		3-(6-hydroxyindol-3-yl)lactic acid	QVXYTCLWWRPFPW-UHFFFAOYSA-N	InChI=1S/C11H11NO4/c13-7-1-2-8-6(3-10(14)11(15)16)5-12-9(8)4-7/h1-2,4-5,10,12-14H,3H2,(H,15,16)	6-hydroxyindole-3-lactic acid	OC(Cc1c[nH]c2cc(O)ccc12)C(O)=O	C11H11NO4	2-hydroxy-3-(6-hydroxy-1H-indol-3-yl)propanoic acid	221.20938	6-hydroxyindolelactic acid		chebi:49302		kegg	C05657;	;formula	C11H11NO4
chebi:129171				(6S,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		423.549	InChI=1S/C25H33N3O3/c1-2-14-26-25(31)27-15-21-24(22(17-29)28(21)23(30)16-27)20-12-10-19(11-13-20)9-5-8-18-6-3-4-7-18/h10-13,18,21-22,24,29H,2-4,6-8,14-17H2,1H3,(H,26,31)/t21-,22+,24+/m1/s1	CCCNC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4	JRGGKERBHXAIAP-GPXNEJASSA-N	C25H33N3O3				lincs	LSM-40722;	;formula	C25H33N3O3
chebi:78642				fatty alcohol 30:1		C30H60O	Fatty alcohol 30:1	O[*]	triaconten-1-ol	436.7968		chebi:24026		formula	C30H60O
chebi:106194				N-[[(2R,3R)-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		C27H34FN3O5	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	OVFNTHNHZTZUMD-GGUMNFRJSA-N	499.575	InChI=1S/C27H34FN3O5/c1-17-14-31(18(2)16-32)27(34)22-12-20(21-6-4-5-7-23(21)28)13-29-25(22)36-24(17)15-30(3)26(33)19-8-10-35-11-9-19/h4-7,12-13,17-19,24,32H,8-11,14-16H2,1-3H3/t17-,18-,24+/m1/s1				lincs	LSM-17555;	;formula	C27H34FN3O5
chebi:125977				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO	InChI=1S/C32H39N3O5/c1-22-18-35(23(2)21-36)32(38)28-17-26(33-31(37)16-24-8-6-5-7-9-24)12-15-29(28)40-30(22)20-34(3)19-25-10-13-27(39-4)14-11-25/h5-15,17,22-23,30,36H,16,18-21H2,1-4H3,(H,33,37)/t22-,23-,30-/m0/s1	545.670	C32H39N3O5	RZTDCHBKGWJHSA-ZRLASMASSA-N		chebi:22160		lincs	LSM-37544;	;formula	C32H39N3O5
chebi:34999				teicoplanin A3-1		SUFIXUDUKRJOBH-JSMFNTJWSA-N	InChI=1S/C72H68Cl2N8O28/c1-24(85)76-55-60(93)58(91)47(22-83)108-71(55)110-63-28-5-9-42(37(74)15-28)106-46-18-30-17-45(57(46)90)105-41-8-2-25(10-36(41)73)11-38-64(96)78-52(29-12-31(86)19-33(13-29)104-43-16-26(3-7-40(43)89)50(75)65(97)77-38)67(99)80-53(30)68(100)79-51-27-4-6-39(88)34(14-27)49-35(54(70(102)103)81-69(101)56(63)82-66(51)98)20-32(87)21-44(49)107-72-62(95)61(94)59(92)48(23-84)109-72/h2-10,12-21,38,47-48,50-56,58-63,71-72,83-84,86-95H,11,22-23,75H2,1H3,(H,76,85)(H,77,97)(H,78,96)(H,79,100)(H,80,99)(H,81,101)(H,82,98)(H,102,103)/t38-,47-,48-,50-,51-,52+,53-,54+,55-,56+,58-,59-,60-,61+,62+,63-,71+,72+/m1/s1	Teicoplanin A3-1	34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-42-O-alpha-D-mannopyranosylristomycin A aglycone	34-O-[2-(acetamido)-2-deoxy-beta-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-42-O-alpha-D-mannopyranosylristomycin A aglycone	1564.25300	C72H68Cl2N8O28	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(Oc6cc3cc(Oc3ccc1cc3Cl)c6O)c(Cl)c5)NC(=O)[C@H](N)c1ccc(O)c(Oc3cc(O)cc4c3)c1)c1ccc(O)c(c1)-c1c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc1[C@H](NC2=O)C(O)=O		chebi:24396	chebi:35618	chebi:22160		cas	93616-27-4;	;kegg	C13613;	;reaxys	6267420;	;formula	C72H68Cl2N8O28;	;pmid	1416858
chebi:125118				LSM-36580		CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)C(=O)NC4=CC=CC=C4F	RUQKMPOOEIYMMQ-YOFSQIOKSA-N	InChI=1S/C21H22FN3O/c1-2-5-14-8-10-15(11-9-14)20-18-12-25(13-19(20)23-18)21(26)24-17-7-4-3-6-16(17)22/h2-11,18-20,23H,12-13H2,1H3,(H,24,26)/t18-,19+,20?	C21H22FN3O	351.418				lincs	LSM-36580;	;formula	C21H22FN3O
chebi:71010				tetradecasphinganine(1+)		C14H32NO2	InChI=1S/C14H31NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)13(15)12-16/h13-14,16-17H,2-12,15H2,1H3/p+1/t13-,14+/m0/s1	tetradecasphinganine	(2S,3R)-1,3-dihydroxytetradecan-2-aminium	CCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO	246.40940	tetradecadihydrosphingosine(1+)	JDTJDLPFECSKQJ-UONOGXRCSA-O		chebi:84410		formula	C14H32NO2
chebi:57901				L-threo-3-phenylserine zwitterion		181.18850	VHVGNTVUSQUXPS-YUMQZZPRSA-N	(2S,3S)-2-ammonio-3-hydroxy-3-phenylpropanoate	(2S,3S)-2-azaniumyl-3-hydroxy-3-phenylpropanoate	[NH3+][C@@H]([C@@H](O)c1ccccc1)C([O-])=O	InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1	C9H11NO3	L-threo-3-phenylserine				formula	C9H11NO3
chebi:124394				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		OLZDAYFSXQRXFW-JLHGSKIFSA-N	InChI=1S/C23H32N4O5S/c1-16-12-27(17(2)15-28)23(29)20-11-19(25-33(4,30)31)5-6-21(20)32-22(16)14-26(3)13-18-7-9-24-10-8-18/h5-11,16-17,22,25,28H,12-15H2,1-4H3/t16-,17+,22+/m1/s1	C23H32N4O5S	476.591	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO		chebi:35358		lincs	LSM-35836;	;formula	C23H32N4O5S
chebi:125405				3-hydroxy-3-methyl-5-phosphonooxypentanoic acid		C6H13O7P	228.137	OKZYCXHTTZZYSK-UHFFFAOYSA-N	InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)	CC(CCOP(=O)(O)O)(CC(=O)O)O				lincs	LSM-36890;	;formula	C6H13O7P
chebi:96348				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester		509.598	C27H35N5O5	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)N=N2)[C@H](C)CO	SUQKGVARFDJMIR-DFIYOIEZSA-N	InChI=1S/C27H35N5O5/c1-19-14-32(20(2)17-33)26(34)12-7-13-31-15-22(28-29-31)18-36-25(19)16-30(3)27(35)37-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,15,19-20,25,33H,7,12-14,16-18H2,1-3H3/t19-,20+,25-/m0/s1		chebi:24995		lincs	LSM-7727;	;formula	C27H35N5O5
chebi:97914				LSM-9293		KUBNHDDGXKERLH-DWZYQQQCSA-N	COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=O)C=CC=C3[C@@H]1N2C(=O)C4CC4)CO	C17H20N2O5	332.352	InChI=1S/C17H20N2O5/c1-24-17(23)14-10(8-20)12-7-18-11(3-2-4-13(18)21)15(14)19(12)16(22)9-5-6-9/h2-4,9-10,12,14-15,20H,5-8H2,1H3/t10-,12-,14+,15+/m1/s1		chebi:33575		lincs	LSM-9293;	;formula	C17H20N2O5
chebi:121066				3-[[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-oxoethyl]amino]-1H-indole-2-carboxylic acid methyl ester		C24H26N4O5	InChI=1S/C24H26N4O5/c1-31-24(30)23-22(17-4-2-3-5-18(17)25-23)26-21(29)14-28-10-8-27(9-11-28)13-16-6-7-19-20(12-16)33-15-32-19/h2-7,12,25H,8-11,13-15H2,1H3,(H,26,29)	450.488	CJFDUIYFAFOGGV-UHFFFAOYSA-N	COC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)CN3CCN(CC3)CC4=CC5=C(C=C4)OCO5		chebi:46867		lincs	LSM-32509;	;formula	C24H26N4O5
chebi:83349				divinyl chlorophyllide a(2-)		InChI=1S/C35H33N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,17,21H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/t17-,21-;/m0./s1	C35H30MgN4O5	610.94300	COC(=O)[C-]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1[C@@H](CCC([O-])=O)[C@H](C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61	UNSKJTNUDHVNJT-PVMVIUQGSA-K	3,8-divinyl chlorophyllide a		chebi:35757		formula	C35H30MgN4O5
chebi:43577				3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid		[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO	3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID	InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1	238.19196	C8H14O8	NNLZBVFSCVTSLA-HXUQBWEZSA-N	alpha-2-keto-3-deoxyoctulosonic acid pyranose	3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	alpha-Kdo	alpha-KDop	Kdo		chebi:11791		pdbechem	KDO;	;formula	C8H14O8;	;beilstein	4234215	4843253;	;drugbank	DB03548;	;reaxys	4234215;	;pmid	27173798	16966407
chebi:87459				3,4-dimethylindole-2-carboxylic acid		3,4-dimethyl-2-indolic acid	189.21050	3,4-dimethyl-1H-indole-2-carboxylic acid	Cc1c([nH]c2cccc(C)c12)C(O)=O	InChI=1S/C11H11NO2/c1-6-4-3-5-8-9(6)7(2)10(12-8)11(13)14/h3-5,12H,1-2H3,(H,13,14)	C11H11NO2	AYWHJTCRGGXKSW-UHFFFAOYSA-N		chebi:38610		formula	C11H11NO2
chebi:64007				EET		epoxyicosatrienoic acid	epoxyeicosatrienoic acids	epoxyicosatrienoic acids	epoxyeicosatrienoic acid		chebi:15904	chebi:73155	chebi:23899	chebi:61498		wikipedia	Epoxyeicosatrienoic_acid;	;pmid	22182836	22182838	22245571	22280237	22298653	16473964	22223859	14636671	22116511	22303912	21704394	22100745;	;formula	
chebi:53557				toluene 2,6-diisocyanate		2,6-TDI	Isocyanic acid, 2-methyl-meta-phenylene ester	m-Tolylene diisocyanate	RUELTTOHQODFPA-UHFFFAOYSA-N	2,6-Diisocyanatotoluene	Cc1c(cccc1N=C=O)N=C=O	2-Methyl-meta-phenylene isocyanate	TDI	2,6-Diisocyanato-1-methylbenzene	174.15610	InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3	meta-Tolylene diisocyanate	1,3-diisocyanato-2-methylbenzene	C9H6N2O2	2,6-Toluene diisocyanate		chebi:53555		wikipedia	Toluene_diisocyanate;	;cas	91-08-7;	;formula	C9H6N2O2;	;beilstein	2211546;	;pmid	6296214	24950844	21878336	17042142	7503403	22229538	24572447	21725071	9811173;	;reaxys	2211546
chebi:112200				(2,5-dimethylphenyl)-(6-methyl-5-imidazo[2,1-b]thiazolyl)methanone		PNAXPGYGWMLYGP-UHFFFAOYSA-N	InChI=1S/C15H14N2OS/c1-9-4-5-10(2)12(8-9)14(18)13-11(3)16-15-17(13)6-7-19-15/h4-8H,1-3H3	C15H14N2OS	CC1=CC(=C(C=C1)C)C(=O)C2=C(N=C3N2C=CS3)C	270.351		chebi:76224		lincs	LSM-23612;	;formula	C15H14N2OS
chebi:112835				N-(1,3-dioxo-2-phenyl-5-isoindolyl)-2-thiophenecarboxamide		C19H12N2O3S	C1=CC=C(C=C1)N2C(=O)C3=C(C2=O)C=C(C=C3)NC(=O)C4=CC=CS4	ODKFYEBYGOSHQC-UHFFFAOYSA-N	348.377	InChI=1S/C19H12N2O3S/c22-17(16-7-4-10-25-16)20-12-8-9-14-15(11-12)19(24)21(18(14)23)13-5-2-1-3-6-13/h1-11H,(H,20,22)		chebi:82851		lincs	LSM-24245;	;formula	C19H12N2O3S
chebi:99321				N-[(2S,3R,6S)-6-[2-[[(3,5-dichlorophenyl)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		C1C[C@H]([C@H](O[C@@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NC(=O)C3CCOCC3	InChI=1S/C21H28Cl2N2O5/c22-15-9-14(10-16(23)11-15)20(27)24-6-3-17-1-2-18(19(12-26)30-17)25-21(28)13-4-7-29-8-5-13/h9-11,13,17-19,26H,1-8,12H2,(H,24,27)(H,25,28)/t17-,18+,19+/m0/s1	BBKVVMQWFBDXMC-IPMKNSEASA-N	459.364	C21H28Cl2N2O5				lincs	LSM-10700;	;formula	C21H28Cl2N2O5
chebi:102010				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		530.570	InChI=1S/C30H30N2O7/c33-16-27-29-23(14-21(38-27)15-28(34)31-11-10-18-4-2-1-3-5-18)22-13-20(7-9-24(22)39-29)32-30(35)19-6-8-25-26(12-19)37-17-36-25/h1-9,12-13,21,23,27,29,33H,10-11,14-17H2,(H,31,34)(H,32,35)/t21-,23-,27-,29+/m1/s1	C30H30N2O7	WERZBRNJFLNQTM-HMISVTBFSA-N	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCCC6=CC=CC=C6				lincs	LSM-13371;	;formula	C30H30N2O7
chebi:81557				Diacylglycerylhomoserine		247.20200	C9H13NO7	NC(CCOCC(COC([*])=O)OC([*])=O)C(O)=O	DGHS				kegg	C18168;	;formula	C9H13NO7
chebi:76168				1-alkyl-sn-glycero-3-phosphoethanolamine zwitterion		1-O-alkyl-sn-glycero-3-phosphoethanolamine	1-O-alkyllysophosphatidylethanolamine zwitterion	1-O-alkyl-2-hydroxy-sn-glycero-3-phosphoethanolamine zwitterion	[NH3+]CCOP([O-])(=O)OC[C@H](O)CO[*]	1-O-alkyl-sn-glycero-3-phosphoethanolamine zwitterion	C5H13NO6PR		chebi:78202	chebi:77578		formula	C5H13NO6PR
chebi:83499				climbazole		rac-1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one	(RS)-1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one	Climbazolum	C15H17ClN2O2	1-(p-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl -2-butanone	climbazol	292.76100				wikipedia	Climbazole;	;pesticides	climbazole;	;formula	C15H17ClN2O2;	;cas	38083-17-9;	;patent	DE102012203240;	;pmid	23958691	23542433	23982925	24811958	21272039;	;reaxys	618020
chebi:13346				Glu-tRNA(Glx)		Glu-tRNA(Glx)	C5H8NO3R	L-glutamyl-tRNA(Glx)		chebi:2651		formula	C5H8NO3R
chebi:118794				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]-2-methoxyacetamide		328.405	C16H28N2O5	DVRCOHXMQROJRA-MGPQQGTHSA-N	COCC(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CC(=O)N2CCCCC2	InChI=1S/C16H28N2O5/c1-22-11-15(20)17-13-6-5-12(23-14(13)10-19)9-16(21)18-7-3-2-4-8-18/h12-14,19H,2-11H2,1H3,(H,17,20)/t12-,13-,14-/m1/s1				lincs	LSM-30243;	;formula	C16H28N2O5
chebi:2969				bacampicillin hydrochloride		Bacampicillin hydrochloride	C21H27N3O7S.HCl	1-[(ethoxycarbonyl)oxy]ethyl 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate hydrochloride	InChI=1S/C21H27N3O7S.ClH/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12;/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25);1H/t11?,13-,14-,15+,18-;/m1./s1	[H+].[Cl-].[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC(C)OC(=O)OCC	bacampicillin HCl	IWVTXAGTHUECPN-ANBBSHPLSA-N	501.98174				beilstein	5721919;	;cas	37661-08-8;	;kegg	C08123	D00927;	;pmid	464583;	;formula	C21H27N3O7S.HCl
chebi:111004				4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		ZCLFEQBFHRMJFK-QAZWXMQQSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	C34H53N5O5	611.816	InChI=1S/C34H53N5O5/c1-25-21-39(26(2)24-40)34(42)30-20-29(36-33(41)11-9-18-37(4)5)12-13-31(30)44-27(3)10-7-8-19-43-32(25)23-38(6)22-28-14-16-35-17-15-28/h12-17,20,25-27,32,40H,7-11,18-19,21-24H2,1-6H3,(H,36,41)/t25-,26-,27+,32+/m0/s1		chebi:24995		lincs	LSM-22448;	;formula	C34H53N5O5
chebi:108852				1-[[(2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		C25H37N5O5	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@@H](C)CO	GPPKFMUWSJEKJP-VVBPWWLESA-N	InChI=1S/C25H37N5O5/c1-15-12-30(16(2)14-31)23(32)11-19-10-20(28(5)6)8-9-21(19)34-22(15)13-29(7)25(33)26-24-17(3)27-35-18(24)4/h8-10,15-16,22,31H,11-14H2,1-7H3,(H,26,33)/t15-,16+,22+/m1/s1	487.593		chebi:23665		lincs	LSM-20251;	;formula	C25H37N5O5
chebi:124470				(2S,3S)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@@H](C)CO	InChI=1S/C24H34N4O3/c1-17-13-28(18(2)16-29)24(30)20-7-6-8-21(26(3)4)23(20)31-22(17)15-27(5)14-19-9-11-25-12-10-19/h6-12,17-18,22,29H,13-16H2,1-5H3/t17-,18-,22+/m0/s1	OVBQAIOLOOTXQW-NPPFBWRTSA-N	426.553	C24H34N4O3		chebi:23665		lincs	LSM-35912;	;formula	C24H34N4O3
chebi:131686				CFTRinh-172		(inh)-172	5-[(4-carboxyphenyl)methylene]-2-thioxo-3-[(3-trifluoromethyl)phenyl]-4-thiazolidinone	409.405	4-({4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene}methyl)benzoic acid	cystic fibrosis transmembrane regulator inhibitor 172	C1(N(C(SC1=CC=2C=CC(=CC2)C(=O)O)=S)C=3C=CC=C(C3)C(F)(F)F)=O	InChI=1S/C18H10F3NO3S2/c19-18(20,21)12-2-1-3-13(9-12)22-15(23)14(27-17(22)26)8-10-4-6-11(7-5-10)16(24)25/h1-9H,(H,24,25)	3-[(3-trifluoromethyl)phenyl]-5-[(3-carboxyphenyl)methylene]-2-thioxo-4-thiazolidinone	C18H10F3NO3S2	CFTR(inh)-172	JIMHYXZZCWVCMI-UHFFFAOYSA-N	Cystic fibrosis transmembrane conductance regulator inhibitor CFTR(inh)-172		chebi:22723		cas	307510-92-5;	;pmid	21998142	15131065	20051483	21940661	18366345	24758416;	;formula	C18H10F3NO3S2;	;reaxys	9949257
chebi:112009				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		InChI=1S/C25H35N3O5S/c1-18-14-28(15-20-9-7-6-8-10-20)19(2)17-33-23-13-21(26-34(5,30)31)11-12-22(23)25(29)27(3)16-24(18)32-4/h6-13,18-19,24,26H,14-17H2,1-5H3/t18-,19+,24-/m1/s1	BSRUCCSBFZPCQT-YDIMBITNSA-N	489.630	C25H35N3O5S	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3		chebi:24995		lincs	LSM-23422;	;formula	C25H35N3O5S
chebi:102003				2-[(2R,5S,6S)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[3-(4-morpholinyl)propyl]acetamide		C23H34N4O7	C1C[C@@H]([C@H](O[C@H]1CC(=O)NCCCN2CCOCC2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	InChI=1S/C23H34N4O7/c28-14-21-18(26-23(30)25-16-2-5-19-20(12-16)33-15-32-19)4-3-17(34-21)13-22(29)24-6-1-7-27-8-10-31-11-9-27/h2,5,12,17-18,21,28H,1,3-4,6-11,13-15H2,(H,24,29)(H2,25,26,30)/t17-,18+,21-/m1/s1	478.540	WGFFUWNETOGMCB-LVCYWYKZSA-N				lincs	LSM-13364;	;formula	C23H34N4O7
chebi:131540				N-tricosenoyl-14-methylhexadecasphingosine		Cer (d17:1;2/23:1)	C(CCCCCC(CC)C)CC\\C=C\\[C@@H](O)[C@@H](NC(=O)*)CO	N-tricosenoyl-14-methylhexadecasphing-4-enine	Cer 40:2;3	C18H34NO3R	312.468		chebi:17761		pmid	23894595;	;formula	C18H34NO3R
chebi:133696				4-methylamino-4-dedimethylamino-anhydrotetracycline zwitterion		C21H20N2O7	412.394	[C@@]12([C@](C(C3=C(C=4C(=CC=CC4C(=C3C1)C)O)O)=O)(C(C(C(N)=O)=C([C@H]2[NH2+]C)[O-])=O)O)[H]	InChI=1S/C21H20N2O7/c1-7-8-4-3-5-11(24)12(8)16(25)13-9(7)6-10-15(23-2)17(26)14(20(22)29)19(28)21(10,30)18(13)27/h3-5,10,15,23-26,30H,6H2,1-2H3,(H2,22,29)/t10-,15-,21-/m0/s1	4-methylamino-4-dedimethylamino-anhydrotetracycline	IIHPMGDKNZPGON-QYAMTVPHSA-N				metacyc	CPD-19271;	;formula	C21H20N2O7
chebi:116623				1-azepanyl-[2-(phenylmethyl)-1-benzimidazolyl]methanone		VJWIPWNYNSKZMP-UHFFFAOYSA-N	C21H23N3O	333.428	InChI=1S/C21H23N3O/c25-21(23-14-8-1-2-9-15-23)24-19-13-7-6-12-18(19)22-20(24)16-17-10-4-3-5-11-17/h3-7,10-13H,1-2,8-9,14-16H2	C1CCCN(CC1)C(=O)N2C3=CC=CC=C3N=C2CC4=CC=CC=C4				lincs	LSM-28078;	;formula	C21H23N3O
chebi:123818				N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C	531.728	VTJNXDUZLOWMHH-YFUNBVQMSA-N	InChI=1S/C30H49N3O5/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-32(4)5/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22+,23+,28-/m1/s1	C30H49N3O5		chebi:24995		lincs	LSM-35260;	;formula	C30H49N3O5
chebi:68065				Ramonanin A, (rel)-		GVLSMMAPMUCRRO-OQZGELFMSA-N	680.73960	InChI=1S/C40H40O10/c1-21-36(22-6-10-28(41)32(16-22)45-2)50-39(25-9-13-31(44)35(19-25)48-5)40(21)15-14-26-27(20-40)38(24-8-12-30(43)34(18-24)47-4)49-37(26)23-7-11-29(42)33(17-23)46-3/h6-13,16-19,36-39,41-44H,1,14-15,20H2,2-5H3/t36-,37-,38+,39-,40+/m0/s1	C40H40O10	rel-4,4',4'',4'''-[(1S,2'S,3R,5R,5'R)-4'-Methylene-1,4,4',5',6,7-hexahydro-3H-spiro[2-benzofuran-5,3'-furan]-1,2',3,5'-tetrayl]tetrakis(2-methoxyphenol)	COc1cc(ccc1O)[C@H]1O[C@@H](c2ccc(O)c(OC)c2)[C@@]2(CCC3=C(C2)[C@H](O[C@H]3c2ccc(O)c(OC)c2)c2ccc(O)c(OC)c2)C1=C				pmid	21391655;	;formula	C40H40O10
chebi:125956				3-[4-[(1R,5S)-6-[(2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile		COC1=CC=CC=C1CN2[C@@H]3CNC[C@H]2C3C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	C26H25N3O	395.497	DZFUMUWZXBFXFA-MAOIWGCQSA-N	InChI=1S/C26H25N3O/c1-30-25-8-3-2-6-22(25)17-29-23-15-28-16-24(29)26(23)20-11-9-19(10-12-20)21-7-4-5-18(13-21)14-27/h2-13,23-24,26,28H,15-17H2,1H3/t23-,24+,26?		chebi:18379		lincs	LSM-37523;	;formula	C26H25N3O
chebi:68118				arthrobotrisin A		(1'R,2'S,5'R,6'S)-1-((1'S,2'E,5'R,6'E)-1,5-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-(hydroxymethyl)-7-oxa-bicyclo[4.1.0]hept-3-ene-2,5-diol	[H][C@@]12O[C@]1([C@@H](O)\\C=C(/C)C[C@@H](O)\\C=C(/C)CCC=C(C)C)[C@@H](O)C=C(CO)[C@H]2O	GIACKNPQRFVICY-XMCVGHNMSA-N	394.50180	C22H34O6	InChI=1S/C22H34O6/c1-13(2)6-5-7-14(3)8-17(24)9-15(4)10-18(25)22-19(26)11-16(12-23)20(27)21(22)28-22/h6,8,10-11,17-21,23-27H,5,7,9,12H2,1-4H3/b14-8+,15-10+/t17-,18-,19-,20+,21-,22+/m0/s1				pmid	21568306;	;formula	C22H34O6
chebi:15475		chebi:19657	chebi:11600	chebi:1170		2-hydroxyphytanoyl-CoA		2-hydroxy-3,7,11,15-tetramethylhexadecanoyl-CoA	1078.04992	2-hydroxy-3,7,11,15-tetramethylhexadecanoyl-coenzyme A	alpha-hydroxyphytanoyl-CoA	alpha-hydroxy-3,7,11,15-tetramethylhexadecanoyl-coenzyme A	2-hydroxyphytanoyl-coenzyme A	alpha-hydroxy-3,7,11,15-tetramethylhexadecanoyl-CoA	alpha-hydroxyphytanoyl-coenzyme A	2-Hydroxyphytanoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-3,7,11,15-tetramethylhexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C41H74N7O18P3S	WNVFJMYPVBOLKV-YLNUKALLSA-N	InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t26?,27?,28?,29-,32?,33-,34-,35+,39-/m1/s1	CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:33184	chebi:18100	chebi:61902	chebi:85348		kegg	C07343;	;hmdb	HMDB01295;	;pmid	7556205	9374128	9375802	16796018	11341778	9266824	8954107;	;formula	C41H74N7O18P3S
chebi:44303		chebi:86024		L-m-tyrosine		m-tyrosine	meta-tyrosine	181.18850	N[C@@H](Cc1cccc(O)c1)C(O)=O	L-m-tyrosine	L-mTyr	JZKXXXDKRQWDET-QMMMGPOBSA-N	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1	(2S)-2-amino-3-(3-hydroxyphenyl)propanoic acid	C9H11NO3	3-hydroxy-L-phenylalanine	L-m-Tyr		chebi:24734	chebi:83822		pdbechem	MTY;	;hmdb	HMDB59720;	;formula	C9H11NO3;	;metacyc	CPD-14541;	;pmid	17925094	22192329	22999310	19549855;	;reaxys	2416854
chebi:97293				2-fluoro-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		HGUJNTNFLCOWHI-WYEJZRMESA-N	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)OC[C@@H]1C)C)OC)C	C27H36FN3O4	InChI=1S/C27H36FN3O4/c1-6-13-31-15-18(2)25(34-5)16-30(4)27(33)22-12-11-20(14-24(22)35-17-19(31)3)29-26(32)21-9-7-8-10-23(21)28/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H,29,32)/t18-,19+,25+/m1/s1	485.592		chebi:24995		lincs	LSM-8672;	;formula	C27H36FN3O4
chebi:17795		chebi:23780	chebi:14164		dihydroxyfumarate(2-)		C4H2O6	(2E)-2,3-dihydroxybut-2-enedioate	InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/p-2/b2-1+	O\\C(C([O-])=O)=C(\\O)C([O-])=O	146.05508	BZCOSCNPHJNQBP-OWOJBTEDSA-L		chebi:61336		kegg	C00975;	;formula	C4H2O6
chebi:51810				ATTO 495-7		[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC34)c2c1)N(C)C	762.35976	ATTO 495 biotin derivative	3,6-bis(dimethylamino)-10-{4-oxo-4-[(5-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}pentyl)amino]butyl}acridinium perchlorate	InChI=1S/C36H51N7O3S.ClHO4/c1-41(2)27-16-14-25-21-26-15-17-28(42(3)4)23-31(26)43(30(25)22-27)20-10-13-34(45)38-19-9-5-8-18-37-33(44)12-7-6-11-32-35-29(24-47-32)39-36(46)40-35;2-1(3,4)5/h14-17,21-23,29,32,35H,5-13,18-20,24H2,1-4H3,(H3-,37,38,39,40,44,45,46);(H,2,3,4,5)	C36H52ClN7O7S	UTEWPWZMKOOWCE-UHFFFAOYSA-N				formula	C36H52ClN7O7S
chebi:85093				O-fumaryl-L-carnitine		C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)\\C=C\\C(O)=O	(3R)-3-[({[(2E)-3-carboxyprop-2-enoyl]oxy}carbonyl)oxy]-4-(trimethylammonio)butanoate	InChI=1S/C11H17NO6/c1-12(2,3)7-8(6-10(15)16)18-11(17)5-4-9(13)14/h4-5,8H,6-7H2,1-3H3,(H-,13,14,15,16)/b5-4+/t8-/m1/s1	QMRSJQVUNCCUCI-WTSVBCDHSA-N	259.25580	C11H17NO6		chebi:75659	chebi:87264		formula	C11H17NO6
chebi:99551				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(1-oxopropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,5-difluorophenyl)methyl]acetamide		InChI=1S/C21H28F2N2O5/c1-2-21(28)25-10-16(26)11-29-12-19-18(25)4-3-17(30-19)8-20(27)24-9-13-5-14(22)7-15(23)6-13/h5-7,16-19,26H,2-4,8-12H2,1H3,(H,24,27)/t16-,17+,18-,19+/m0/s1	426.455	LJZGTTWSAOWWCB-ZSYWTGECSA-N	CCC(=O)N1C[C@@H](COC[C@@H]2[C@@H]1CC[C@@H](O2)CC(=O)NCC3=CC(=CC(=C3)F)F)O	C21H28F2N2O5				lincs	LSM-10930;	;formula	C21H28F2N2O5
chebi:89929				glycoursodeoxycholic acid		N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)glycine	Glycine ursodeoxycholic acid	InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1	C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCC(O)=O)=O)C)[H])C)[H])C	C26H43NO5	449.624	N-[(3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl]glycine	Glycylursodeoxycholic acid	GHCZAUBVMUEKKP-XROMFQGDSA-N	3alpha,7beta-dihydroxy-5beta-cholanoylglycine	GUDCA	Ursodeoxycholylglycine		chebi:16180		cas	64480-66-6;	;hmdb	HMDB00708;	;pmid	26382575	27322559	26639449	24848512	26009005;	;formula	C26H43NO5;	;reaxys	3226178
chebi:104521				N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C22H33N5O5S/c1-15-10-26(4)16(2)13-32-19-8-7-17(24-33(29,30)21-12-25(3)14-23-21)9-18(19)22(28)27(5)11-20(15)31-6/h7-9,12,14-16,20,24H,10-11,13H2,1-6H3/t15-,16+,20-/m1/s1	479.595	SSHPSTSVPAJXGJ-GQIGUUNPSA-N	C22H33N5O5S		chebi:24995		lincs	LSM-15885;	;formula	C22H33N5O5S
chebi:69851				phlomuroside		RIUMIKAUMHZQMP-IQUVFKTMSA-N	C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\\C=C\\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C	388.45260	InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18+,19-/m1/s1	(3S,5S,6R,9R)-3-Hydroxy-5,6-epoxy-beta-ionol-9-O-beta-glucopyranoside	beta-D-glucopyranoside, (1R,2E)-3-[(1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-1-methyl-2-propenyl	C19H32O8				pmid	21561060;	;formula	C19H32O8
chebi:37475				1,2-dihydrophenanthrene-1,2-diol		InChI=1S/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H	C14H12O2	FZOALBNXOKAOEW-UHFFFAOYSA-N	OC1C=Cc2c(ccc3ccccc23)C1O	212.24388	1,2-dihydrophenanthrene-1,2-diol		chebi:23738		formula	C14H12O2
chebi:7857				oxybutynin chloride		InChI=1S/C22H31NO3.ClH/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1H	[H+].[Cl-].CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1	4-Diethylamino-2-butynyl phenyl(cyclohexyl)glycolate hydrochloride	393.94712	C22H31NO3.HCl	4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)phenylacetate hydrochloride	C22H32ClNO3	SWIJYDAEGSIQPZ-UHFFFAOYSA-N	4-(Diethylamino)-2-butynyl alpha-phenylcyclohexaneglycolate hydrochloride				cas	1508-65-2;	;beilstein	4833152;	;kegg	D00722;	;formula	C22H31NO3.HCl	C22H32ClNO3;	;drugbank	DB01062
chebi:116890				N-[4-(4-fluorophenyl)-2-thiazolyl]-3-methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]benzamide		InChI=1S/C23H22FN3O5S/c1-30-20-12-16(4-7-19(20)32-13-21(28)27-8-10-31-11-9-27)22(29)26-23-25-18(14-33-23)15-2-5-17(24)6-3-15/h2-7,12,14H,8-11,13H2,1H3,(H,25,26,29)	JERNHJKJBJXLTA-UHFFFAOYSA-N	471.503	COC1=C(C=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)F)OCC(=O)N4CCOCC4	C23H22FN3O5S		chebi:22702		lincs	LSM-28341;	;formula	C23H22FN3O5S
chebi:85581				(1S,2S)-1,2-dihydroxypropylphosphonate(1-)		C3H8O5P	155.06690	MXMXXUIOCREOTJ-HRFVKAFMSA-M	hydrogen [(1S,2S)-1,2-dihydroxypropyl]phosphonate	InChI=1S/C3H9O5P/c1-2(4)3(5)9(6,7)8/h2-5H,1H3,(H2,6,7,8)/p-1/t2-,3-/m0/s1	C[C@H](O)[C@@H](O)P(O)([O-])=O				pmid	14677948;	;formula	C3H8O5P
chebi:31277				betamethasone valerate		InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1	9-fluoro-11beta,21-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl valerate	C27H37FO6	[H][C@@]12C[C@H](C)[C@](OC(=O)CCCC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione-17-valerate	9-fluoro-11beta,21-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl pentanoate	SNHRLVCMMWUAJD-SUYDQAKGSA-N	Betamethasone 17-valerate	476.57748		chebi:36885	chebi:77166		cas	2152-44-5;	;kegg	D01357;	;formula	C27H37FO6;	;patent	NL6406615;	;beilstein	4240001;	;drugbank	DB00443
chebi:121497				3-[5-(4-ethylphenyl)-2-tetrazolyl]propanoic acid methyl ester		C13H16N4O2	InChI=1S/C13H16N4O2/c1-3-10-4-6-11(7-5-10)13-14-16-17(15-13)9-8-12(18)19-2/h4-7H,3,8-9H2,1-2H3	CCC1=CC=C(C=C1)C2=NN(N=N2)CCC(=O)OC	SXESLUJHEBYPFX-UHFFFAOYSA-N	260.292				lincs	LSM-32940;	;formula	C13H16N4O2
chebi:94004				2-[[5-(5-bromo-2-benzofuranyl)-4-methyl-1,2,4-triazol-3-yl]thio]-N-(5-chloro-2-methoxyphenyl)acetamide		CN1C(=NN=C1SCC(=O)NC2=C(C=CC(=C2)Cl)OC)C3=CC4=C(O3)C=CC(=C4)Br	DFURSLLVUAIOTP-UHFFFAOYSA-N	507.789	InChI=1S/C20H16BrClN4O3S/c1-26-19(17-8-11-7-12(21)3-5-15(11)29-17)24-25-20(26)30-10-18(27)23-14-9-13(22)4-6-16(14)28-2/h3-9H,10H2,1-2H3,(H,23,27)	C20H16BrClN4O3S				lincs	LSM-4592;	;formula	C20H16BrClN4O3S
chebi:130931				cyclopropyl-[(1R)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		481.535	C27H29F2N3O3	InChI=1S/C27H29F2N3O3/c1-30-22-10-19(35-2)6-7-20(22)24-25(30)23(12-33)31(11-17-9-18(28)5-8-21(17)29)13-27(24)14-32(15-27)26(34)16-3-4-16/h5-10,16,23,33H,3-4,11-15H2,1-2H3/t23-/m0/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)C5CC5)CC6=C(C=CC(=C6)F)F)CO	VBBNZRJPYJBSEQ-QHCPKHFHSA-N				lincs	LSM-42479;	;formula	C27H29F2N3O3
chebi:130816				(6R,7S,8R)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4OC	447.527	InChI=1S/C26H29N3O4/c1-17(2)8-9-18-10-12-19(13-11-18)25-21-14-28(15-24(31)29(21)22(25)16-30)26(32)27-20-6-4-5-7-23(20)33-3/h4-7,10-13,17,21-22,25,30H,14-16H2,1-3H3,(H,27,32)/t21-,22-,25-/m0/s1	C26H29N3O4	HGEDECRDPWELMS-HWBMXIPRSA-N				lincs	LSM-42365;	;formula	C26H29N3O4
chebi:105098				4-[[[[8-[(1-tert-butyl-5-tetrazolyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-oxomethyl]amino]benzoic acid ethyl ester		455.554	InChI=1S/C23H33N7O3/c1-5-33-21(31)15-6-8-16(9-7-15)24-22(32)25-17-12-18-10-11-19(13-17)29(18)14-20-26-27-28-30(20)23(2,3)4/h6-9,17-19H,5,10-14H2,1-4H3,(H2,24,25,32)	FOODIZRFHBFNPF-UHFFFAOYSA-N	CCOC(=O)C1=CC=C(C=C1)NC(=O)NC2CC3CCC(C2)N3CC4=NN=NN4C(C)(C)C	C23H33N7O3		chebi:36054		lincs	LSM-16461;	;formula	C23H33N7O3
chebi:74210				N-(2-hydroxyheptacosanoyl)-4-hydroxy-15-methylhexadecasphinganine		2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]heptacosanamide	InChI=1S/C44H89NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-42(48)44(50)45-40(38-46)43(49)41(47)36-33-30-27-25-24-26-29-32-35-39(2)3/h39-43,46-49H,4-38H2,1-3H3,(H,45,50)/t40-,41+,42?,43-/m0/s1	712.18120	C44H89NO5	CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	SOZGTHPKFFKIBN-YIWOKQJZSA-N	N-(2-hydroxyheptacosanoyl)-4-hydroxy-15-methylhexadecadihydrosphingosine		chebi:71234		formula	C44H89NO5
chebi:130557				LSM-42106		C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)CC3=CN=CC=C3)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	C28H27N3O3	InChI=1S/C28H27N3O3/c32-19-25-28(23-12-10-21(11-13-23)9-8-20-5-2-1-3-6-20)24-17-30(18-27(34)31(24)25)26(33)15-22-7-4-14-29-16-22/h1-14,16,24-25,28,32H,15,17-19H2/t24-,25-,28+/m1/s1	ZAAUORSXPDRDRM-SKVJQKLOSA-N	453.533				lincs	LSM-42106;	;formula	C28H27N3O3
chebi:27564		chebi:20133		2-amino-3-methyl-3,7-dihydro-6H-purin-6-one		C6H7N5O	N(3)-methylguanine	2-amino-3-methyl-3,7-dihydro-6H-purin-6-one	Cn1c(N)nc(=O)c2[nH]cnc12	XHBSBNYEHDQRCP-UHFFFAOYSA-N	InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)	165.15288		chebi:1604		beilstein	981316;	;cas	2958-98-7;	;reaxys	981316;	;formula	C6H7N5O
chebi:44003		chebi:21757	chebi:44001		N-methyl-L-methionine		N-Me-Met	YAXAFCHJCYILRU-YFKPBYRVSA-N	N-methyl-L-methionine	N-methylmethionine	C6H13NO2S	N-Me-L-Met	163.23800	InChI=1S/C6H13NO2S/c1-7-5(6(8)9)3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1	CN[C@@H](CCSC)C(O)=O	N-Me-Met-OH	N-Me-L-Met-OH		chebi:21752		cas	42537-72-4;	;pdbechem	MME;	;pmid	2886627	3755757;	;formula	C6H13NO2S;	;reaxys	6856058
chebi:122009				6-[(4-methyl-1-piperidinyl)sulfonyl]-2-(4-phenyl-1-piperazinyl)quinoline		450.598	InChI=1S/C25H30N4O2S/c1-20-11-13-29(14-12-20)32(30,31)23-8-9-24-21(19-23)7-10-25(26-24)28-17-15-27(16-18-28)22-5-3-2-4-6-22/h2-10,19-20H,11-18H2,1H3	C25H30N4O2S	CC1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)N=C(C=C3)N4CCN(CC4)C5=CC=CC=C5	TWZFJQPLNVVNDH-UHFFFAOYSA-N				lincs	LSM-33452;	;formula	C25H30N4O2S
chebi:32067				Protizinic acid		C17H17NO3S	Protizinic acid				cas	13799-03-6;	;kegg	D01185;	;formula	C17H17NO3S
chebi:79593				17alpha-Chloroethynylestradiol		330.84800	21-Chloro-19-nor-17alpha-pregna-1,3,5(10)-trien-20-yne-3,17-diol	RGENIWJSHAAOMP-SWBPCFCJSA-N	InChI=1S/C20H23ClO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5,12,16-18,22-23H,2,4,6-9H2,1H3/t16-,17-,18+,19+,20-/m1/s1	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#CCl	C20H23ClO2				kegg	C15073;	;formula	C20H23ClO2
chebi:110582				3-fluoro-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		PVKMDQXGIZYRFS-RRQZXNHTSA-N	InChI=1S/C27H36FN3O4/c1-6-12-31-15-18(2)25(34-5)16-30(4)27(33)23-14-22(10-11-24(23)35-17-19(31)3)29-26(32)20-8-7-9-21(28)13-20/h7-11,13-14,18-19,25H,6,12,15-17H2,1-5H3,(H,29,32)/t18-,19-,25+/m1/s1	C27H36FN3O4	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C	485.592		chebi:24995		lincs	LSM-22027;	;formula	C27H36FN3O4
chebi:3349				candicidin D		1109.30090	InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(78-59-56(74)54(61)55(73)38(4)77-59)33-51(71)53(58(75)76)50(70)31-46(67)30-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)32-52(72)79-57(35)37(3)26-36(2)48(68)34-49(69)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-45,47-48,50-51,53-57,59,64-66,68,70-71,73-74H,17,19-20,26-34,60-61H2,1-4H3,(H,75,76)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38-,43?,44?,45?,47?,48?,50?,51?,53?,54+,55-,56+,57?,59?/m1/s1	Candicidin D	(23E,25E,27E,29E,31E,33E,35E)-22-[(3-amino-3,6-dideoxy-D-mannopyranosyl)oxy]-38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxooxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylic acid	C59H84N2O18	levorin A2	candicidin D1	OPGSFDUODIJJGF-JBUZINEHSA-N	CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC(=O)CC(O)C(C(O)CC(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C1C)C(O)=O)C(O)CC(=O)c1ccc(N)cc1		chebi:25105		wikipedia	Candicidin;	;beilstein	9183661;	;kegg	C06690;	;formula	C59H84N2O18;	;cas	39372-30-0;	;drugbank	DB01152;	;pmid	5674962
chebi:130838				(6S,7R,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-4-ethylsulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C23H30N2O4S	CGCMBOVQMWYHMO-FUPPJEDESA-N	430.562	InChI=1S/C23H30N2O4S/c1-2-30(28,29)24-14-20-23(21(16-26)25(20)22(27)15-24)19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h10-13,17,20-21,23,26H,2-7,14-16H2,1H3/t20-,21+,23-/m1/s1	CCS(=O)(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CCCCC4				lincs	LSM-42387;	;formula	C23H30N2O4S
chebi:29933				(dioxido)trioxidophosphate(.2-)		AIZYCSWYKJZWGJ-UHFFFAOYSA-L	[O]OP([O-])([O-])=O	110.97076	[PO3(OO)](.2-)	PO5(.2-)	O5P	InChI=1S/H2O5P/c1-5-6(2,3)4/h(H2,2,3,4)/p-2	(dioxido)trioxidophosphate(.2-)				gmelin	1242420;	;formula	O5P
chebi:114779				5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxyphenyl)-4-triazolecarboxamide		397.428	InChI=1S/C20H23N5O4/c1-27-15-7-5-4-6-14(15)25-19(21)18(23-24-25)20(26)22-11-10-13-8-9-16(28-2)17(12-13)29-3/h4-9,12H,10-11,21H2,1-3H3,(H,22,26)	C20H23N5O4	COC1=C(C=C(C=C1)CCNC(=O)C2=C(N(N=N2)C3=CC=CC=C3OC)N)OC	YDISKDVNKWZTKB-UHFFFAOYSA-N				lincs	LSM-26242;	;formula	C20H23N5O4
chebi:58835				pentahomomethionine zwitterion		GYYOKOIBHIWNHE-UHFFFAOYSA-N	2-azaniumyl-9-(methylsulfanyl)nonanoate	2-ammonio-9-(methylsulfanyl)nonanoate	219.34400	pentahomomethionine	CSCCCCCCCC([NH3+])C([O-])=O	C10H21NO2S	InChI=1S/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)				formula	C10H21NO2S
chebi:96544				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C22H33N5O5S/c1-17-13-26(18(2)15-28)22(29)10-7-11-27-19(12-23-24-27)16-32-21(17)14-25(3)33(30,31)20-8-5-4-6-9-20/h4-6,8-9,12,17-18,21,28H,7,10-11,13-16H2,1-3H3/t17-,18+,21-/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO	479.595	YDFSFENEUSKTIZ-UEXGIBASSA-N	C22H33N5O5S		chebi:24995		lincs	LSM-7923;	;formula	C22H33N5O5S
chebi:84139				myo-inositol phosphate(2-)		a myo-inositol phosphate	258.12100	C6H11O9P	a myo-inositol phosphate (2-)		chebi:67140		metacyc	Myo-inositol-monophosphates;	;formula	C6H11O9P
chebi:117913				N-[(2S,3R,6S)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide		InChI=1S/C17H23FN2O4/c1-20(2)16(22)9-13-7-8-14(15(10-21)24-13)19-17(23)11-3-5-12(18)6-4-11/h3-6,13-15,21H,7-10H2,1-2H3,(H,19,23)/t13-,14+,15+/m0/s1	338.375	OYAPENMSDPHQGH-RRFJBIMHSA-N	CN(C)C(=O)C[C@@H]1CC[C@H]([C@H](O1)CO)NC(=O)C2=CC=C(C=C2)F	C17H23FN2O4				lincs	LSM-29362;	;formula	C17H23FN2O4
chebi:113223				1-(7-methyloctyl)-3-[4-(4-morpholinylsulfonyl)phenyl]thiourea		C20H33N3O3S2	OVIAQMLMUCTBFS-UHFFFAOYSA-N	CC(C)CCCCCCNC(=S)NC1=CC=C(C=C1)S(=O)(=O)N2CCOCC2	427.627	InChI=1S/C20H33N3O3S2/c1-17(2)7-5-3-4-6-12-21-20(27)22-18-8-10-19(11-9-18)28(24,25)23-13-15-26-16-14-23/h8-11,17H,3-7,12-16H2,1-2H3,(H2,21,22,27)		chebi:35358		lincs	LSM-24634;	;formula	C20H33N3O3S2
chebi:76451				alloxan		HIMXGTXNXJYFGB-UHFFFAOYSA-N	InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)	5,6-dioxouracil	C4H2N2O4	O=C1NC(=O)C(=O)C(=O)N1	pyrimidine-2,4,5,6(1H,3H)-tetrone	Alloxane	Mesoxalylurea	Pyrimidinetetrone	NSC 7169	142.06970	2,4,5,6(1H,3H)-Pyrimidinetetrone	2,4,5,6-Tetraoxohexahydropyrimidine	5-oxobarbituric acid	Mesoxalylcarbamide				wikipedia	Alloxan;	;pdbechem	LXN;	;hmdb	HMDB02818;	;formula	C4H2N2O4;	;cas	50-71-5;	;reaxys	132451;	;pmid	21344938	23667864	23473942	23658878	23408741	24129090	24374440	23762986;	;metacyc	CPD-3684
chebi:27744		chebi:43013	chebi:24423	chebi:5510		glyphosate		N-(phosphonomethyl)glycine	OC(=O)CNCP(O)(O)=O	169.07310	XDDAORKBJWWYJS-UHFFFAOYSA-N	InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)	Glyphosate	C3H8NO5P		chebi:44976		cas	1071-83-6;	;pdbechem	GPF	GPJ;	;kegg	C01705;	;formula	C3H8NO5P;	;gmelin	279222;	;um-bbd_compid	c0134;	;beilstein	2045054;	;drugbank	DB04539
chebi:68043				23-acetoxy-12-O-deacetyl-12-epi-deoxoscalarin		InChI=1S/C27H42O5/c1-16(28)32-15-27-11-6-10-24(2,3)18(27)9-12-25(4)19-8-7-17-14-31-23(30)22(17)26(19,5)21(29)13-20(25)27/h7,18-23,29-30H,6,8-15H2,1-5H3/t18-,19-,20-,21+,22+,23+,25-,26+,27+/m0/s1	CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C4CO[C@@H](O)[C@@H]4[C@@]3(C)[C@H](O)C[C@H]21	446.61940	rel-[(1R,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-1,13-dihydroxy-5b,8,8,13a-tetramethyl-1,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydrochryseno[1,2-c]furan-11a(3H)-yl]methyl acetate	C27H42O5	YMYZEYRNPFVYQM-UPFWHWMBSA-N		chebi:47622		pmid	21341710;	;formula	C27H42O5;	;reaxys	21448569
chebi:85755				triacylglycerol 58:7		C61H104O6	933.4749	TG(58:7)	TAG(58:7)	[*]C(=O)OCC(COC([*])=O)OC([*])=O		chebi:17855		formula	C61H104O6
chebi:114365				4,5-dimethyl-N-(3-thiophenylmethylideneamino)-3-thiophenecarboxamide		264.369	InChI=1S/C12H12N2OS2/c1-8-9(2)17-7-11(8)12(15)14-13-5-10-3-4-16-6-10/h3-7H,1-2H3,(H,14,15)	SEFLPDGXFQMXCS-UHFFFAOYSA-N	CC1=C(SC=C1C(=O)NN=CC2=CSC=C2)C	C12H12N2OS2				lincs	LSM-25825;	;formula	C12H12N2OS2
chebi:100074				N-[(2S,3R,6S)-6-[2-(4-cyclohexyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide		C1CCC(CC1)C2=CN(N=N2)CC[C@@H]3CC[C@H]([C@H](O3)CO)NC(=O)CN4CCOCC4	InChI=1S/C22H37N5O4/c28-16-21-19(23-22(29)15-26-10-12-30-13-11-26)7-6-18(31-21)8-9-27-14-20(24-25-27)17-4-2-1-3-5-17/h14,17-19,21,28H,1-13,15-16H2,(H,23,29)/t18-,19+,21+/m0/s1	435.561	C22H37N5O4	ASLPZONUTGKWLH-QKNQBKEWSA-N		chebi:22475		lincs	LSM-11453;	;formula	C22H37N5O4
chebi:130126				[(3aS,4R,9bS)-1-(2-fluorophenyl)sulfonyl-5-methyl-8-[2-(3-pyridinyl)ethynyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		InChI=1S/C26H24FN3O3S/c1-29-23-11-10-18(8-9-19-5-4-13-28-16-19)15-21(23)26-20(24(29)17-31)12-14-30(26)34(32,33)25-7-3-2-6-22(25)27/h2-7,10-11,13,15-16,20,24,26,31H,12,14,17H2,1H3/t20-,24-,26-/m0/s1	MGGTXCHPOZATJI-RJWMVNQGSA-N	C26H24FN3O3S	477.553	CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C#CC4=CN=CC=C4)S(=O)(=O)C5=CC=CC=C5F)CO				lincs	LSM-41676;	;formula	C26H24FN3O3S
chebi:101639				2-[(1S,3S,4aS,9aR)-6-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C23H23NO8	InChI=1S/C23H23NO8/c1-28-21(26)9-14-8-16-15-7-13(3-5-17(15)32-22(16)20(10-25)31-14)24-23(27)12-2-4-18-19(6-12)30-11-29-18/h2-7,14,16,20,22,25H,8-11H2,1H3,(H,24,27)/t14-,16-,20-,22+/m0/s1	COC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5	441.432	HFIMGBHSBJMCIP-OZOIZYBVSA-N				lincs	LSM-13002;	;formula	C23H23NO8
chebi:57918				alpha-ribazole 5'-phosphate(2-)		C14H17N2O7P	alpha-ribazole 5'-phosphate dianion	InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/p-2/t11-,12-,13-,14+/m1/s1	Cc1cc2ncn([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2cc1C	alpha-ribazole 5'-phosphate	5,6-dimethyl-1-(5-O-phosphonato-alpha-D-ribofuranosyl)-1H-benzimidazole	356.26770	ZMRGXEJKZPRBPJ-SYQHCUMBSA-L				formula	C14H17N2O7P
chebi:99128				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]-2-pyridinecarboxamide		QWCXAENNPFGWBU-FMKPAKJESA-N	InChI=1S/C18H25N3O5/c22-12-16-14(20-18(24)15-3-1-2-6-19-15)5-4-13(26-16)11-17(23)21-7-9-25-10-8-21/h1-3,6,13-14,16,22H,4-5,7-12H2,(H,20,24)/t13-,14-,16+/m1/s1	C1C[C@H]([C@@H](O[C@H]1CC(=O)N2CCOCC2)CO)NC(=O)C3=CC=CC=N3	C18H25N3O5	363.409				lincs	LSM-10507;	;formula	C18H25N3O5
chebi:96812				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C23H35N5O3/c1-18-13-27(19(2)16-29)23(30)10-7-11-28-21(12-24-25-28)17-31-22(18)15-26(3)14-20-8-5-4-6-9-20/h4-6,8-9,12,18-19,22,29H,7,10-11,13-17H2,1-3H3/t18-,19+,22-/m1/s1	C23H35N5O3	429.557	AYVSZOBZIZEFEA-XQBPLPMBSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3)[C@@H](C)CO		chebi:24995		lincs	LSM-8191;	;formula	C23H35N5O3
chebi:65671				cratoxyarborenone A		8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,5,7-tetrahydroxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one	1,3,5,7-tetrahydroxy-2-isoprenyl-8-geranylxanthone	CC(C)=CCC\\C(C)=C\\Cc1c(O)cc(O)c2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c12	InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-18-20(29)13-22(31)28-24(18)27(33)25-23(34-28)14-21(30)19(26(25)32)11-9-16(3)4/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+	ZAXOSWZCOUYSSE-LICLKQGHSA-N	C28H32O6	464.55010		chebi:51149		pmid	11908969;	;formula	C28H32O6;	;reaxys	9100374
chebi:36218		chebi:43665	chebi:22846	chebi:35463	chebi:10428		beta-lactose		Galb1-4Glcb	beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	C12H22O11	Galbeta1-4Glcbeta	beta-D-Lactose	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	4-O-beta-D-galactopyranosyl-beta-D-glucopyranose	beta-D-Galp-(1->4)-beta-D-Glcp	beta-Lactose	beta-D-galactopyranosyl-(1->4)-beta-D-glucose	LACTOSE	342.29648	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1	GUBGYTABKSRVRQ-DCSYEGIMSA-N	beta-lactose		chebi:17716		wikipedia	Lactose;	;beilstein	90841;	;pdbechem	LAT;	;kegg	C01970;	;hmdb	HMDB41627;	;gmelin	342369;	;formula	C12H22O11;	;cas	5965-66-2;	;metacyc	CPD-15971;	;pmid	19895454	3754827	12985330	5906151	17755819	25568069	19443021	14602193	5967700;	;reaxys	90841
chebi:66988				N-(tetracosanoyl)eicosasphinganine		N-(tetracosanoyl)-eicosasphinganine	DHC-A 20:0/24:0	680.18240	N-tetracosanoyl-C20-sphinganine	N-[(2S,3R)-1,3-dihydroxyicosan-2-yl]tetracosanamide	N-(tetracosanoyl)icosasphinganine	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCCCC	InChI=1S/C44H89NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h42-43,46-47H,3-41H2,1-2H3,(H,45,48)/t42-,43+/m0/s1	Cer(d20:0/24:0)	C44H89NO3	N-tetracosanoylicosasphinganine	N-tetracosanoyleicosasphinganine	OEROUXQFUNUVIP-WZYYJWNZSA-N		chebi:71984		formula	C44H89NO3;	;lipid_maps_instance	LMSP02020027
chebi:113186				LSM-24597		342.352	InChI=1S/C20H14N4O2/c21-20-23-18-15(19(26)24-20)13(10-6-2-1-3-7-10)14-16(22-18)11-8-4-5-9-12(11)17(14)25/h1-9,13-14H,(H3,21,23,24,26)	C20H14N4O2	JYMAOXONWFCTJQ-UHFFFAOYSA-N	C1=CC=C(C=C1)C2C3C(=NC4=C2C(=O)N=C(N4)N)C5=CC=CC=C5C3=O		chebi:24789		lincs	LSM-24597;	;formula	C20H14N4O2
chebi:115672				2-(3,4-dimethylphenyl)-4-(3-indolylidenemethyl)-5-methyl-1H-pyrazol-3-one		329.396	CC1=C(C=C(C=C1)N2C(=O)C(=C(N2)C)C=C3C=NC4=CC=CC=C43)C	C21H19N3O	InChI=1S/C21H19N3O/c1-13-8-9-17(10-14(13)2)24-21(25)19(15(3)23-24)11-16-12-22-20-7-5-4-6-18(16)20/h4-12,23H,1-3H3	NWCTYYOKJWDRQY-UHFFFAOYSA-N				lincs	LSM-27129;	;formula	C21H19N3O
chebi:9956				Vermeerin		Vermeerin	GKYRUDQNQRLJRF-UXVFLIALSA-N	InChI=1S/C15H20O4/c1-8-4-12-10(9(2)14(17)19-12)6-15(3)7-18-13(16)5-11(8)15/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12+,15-/m1/s1	264.317	C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@]2(C)COC(=O)C[C@@H]12	C15H20O4		chebi:18946		cas	16983-23-6;	;kegg	C09574;	;knapsack	C00003383;	;formula	C15H20O4
chebi:38892				disodium tetraborate		237.24990	B4H4Na2O9	sodium borate anhydrous	sodium tetraborate	disodium tetraborate, anhydrous	disodium tetraborate	LVSJLTMNAQBTPE-UHFFFAOYSA-N	InChI=1S/B4H4O9.2Na/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3;;/h5-8H;;/q-2;2*+1	[Na+].[Na+].[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2	sodium 1,3,5,7-tetrahydroxybicyclo[3.3.1]tetraboroxane-1,5-diide	anhydrous borax				cas	1330-43-4;	;wikipedia	Borax;	;gmelin	23561;	;formula	B4H4Na2O9
chebi:1587				3-Methyl-quinolin-2,8-diol		InChI=1S/C10H9NO2/c1-6-5-7-3-2-4-8(12)9(7)11-10(6)13/h2-5,12H,1H3,(H,11,13)	Cc1cc2cccc(O)c2nc1O	GODHBZSNKYNBID-UHFFFAOYSA-N	175.184	3-Methyl-quinolin-2,8-diol	C10H9NO2				kegg	C06344;	;formula	C10H9NO2
chebi:93920				5-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-4-imidazolecarboxamide		258.232	RTRQQBHATOEIAF-LZGMGDPASA-N	InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9?/m1/s1	C1=NC(=C(N1C2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N	C9H14N4O5		chebi:26556		lincs	LSM-4498;	;formula	C9H14N4O5
chebi:70572				(+)-(5S,7R)-7-ethoxy-12-hydroxy-2-oxo-20-norabieta-1(10),8,11,13-tetraene		328.44520	C21H28O3	InChI=1S/C21H28O3/c1-6-24-20-10-18-16(7-13(22)11-21(18,4)5)15-9-19(23)14(12(2)3)8-17(15)20/h7-9,12,18,20,23H,6,10-11H2,1-5H3/t18-,20-/m1/s1	(9R,10aS)-9-ethoxy-6-hydroxy-1,1-dimethyl-7-(propan-2-yl)-1,9,10,10a-tetrahydrophenanthren-3(2H)-one	PBWYWMUNSHLHRZ-UYAOXDASSA-N	CCO[C@@H]1C[C@@H]2C(=CC(=O)CC2(C)C)c2cc(O)c(cc12)C(C)C		chebi:25698	chebi:36130		reaxys	21097457;	;formula	C21H28O3;	;pmid	20961093
chebi:104146				2-(1-methyl-1-pyrrolidin-1-iumyl)acetic acid cyclododecyl ester		AKGQWHSLZGLQQQ-UHFFFAOYSA-N	C[N+]1(CCCC1)CC(=O)OC2CCCCCCCCCCC2	C19H36NO2	InChI=1S/C19H36NO2/c1-20(15-11-12-16-20)17-19(21)22-18-13-9-7-5-3-2-4-6-8-10-14-18/h18H,2-17H2,1H3/q+1	310.495		chebi:46874		lincs	LSM-15505;	;formula	C19H36NO2
chebi:115381				N-[(5R,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	485.549	C26H32FN3O5	InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-12-21(28-25(32)19-7-6-8-20(27)11-19)9-10-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17+,24+/m1/s1	AWPMFDCDNKJCST-KCYKTTMJSA-N		chebi:24995		lincs	LSM-26838;	;formula	C26H32FN3O5
chebi:120303				4-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]benzamide		425.457	C22H24FN5O3	InChI=1S/C22H24FN5O3/c23-16-6-4-15(5-7-16)22(30)25-19-9-8-17(31-21(19)14-29)10-12-28-13-20(26-27-28)18-3-1-2-11-24-18/h1-7,11,13,17,19,21,29H,8-10,12,14H2,(H,25,30)/t17-,19-,21-/m0/s1	C1C[C@@H]([C@@H](O[C@@H]1CCN2C=C(N=N2)C3=CC=CC=N3)CO)NC(=O)C4=CC=C(C=C4)F	JEWVOUSHTDFCPR-CUWPLCDZSA-N				lincs	LSM-31746;	;formula	C22H24FN5O3
chebi:116021				2-methoxy-N-[(4R,7R,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		465.541	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	LPUASZNJMDRPQZ-JXXFODFXSA-N	InChI=1S/C23H35N3O7/c1-15-10-26(22(28)14-31-5)16(2)12-33-19-8-7-17(24-21(27)13-30-4)9-18(19)23(29)25(3)11-20(15)32-6/h7-9,15-16,20H,10-14H2,1-6H3,(H,24,27)/t15-,16-,20-/m1/s1	C23H35N3O7		chebi:24995		lincs	LSM-27477;	;formula	C23H35N3O7
chebi:85122				paraben		parabens	Oc1ccc(cc1)C(=O)O[*]	C7H5O3R	137.11280		chebi:79323		wikipedia	Paraben;	;pmid	25560451	25192815	25677831	25597796	25463195	25644523	15833376	25588598;	;formula	C7H5O3R
chebi:105482				4-(dimethylamino)-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C32H55N5O6	AIBBTECRVWULHH-RTAAPDIRSA-N	InChI=1S/C32H55N5O6/c1-22(2)33-32(41)34-26-14-15-28-27(18-26)31(40)37(24(4)21-38)19-23(3)29(42-17-10-9-12-25(5)43-28)20-36(8)30(39)13-11-16-35(6)7/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H2,33,34,41)/t23-,24+,25+,29-/m0/s1	605.810	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C		chebi:24995		lincs	LSM-16845;	;formula	C32H55N5O6
chebi:118377				2-chloro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyl-1-triazolyl)ethyl]-3-oxanyl]benzenesulfonamide		CCCC1=CN(N=N1)CC[C@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3Cl	442.962	C19H27ClN4O4S	PYJMYSQFCOCJMQ-KBAYOESNSA-N	InChI=1S/C19H27ClN4O4S/c1-2-5-14-12-24(23-21-14)11-10-15-8-9-17(18(13-25)28-15)22-29(26,27)19-7-4-3-6-16(19)20/h3-4,6-7,12,15,17-18,22,25H,2,5,8-11,13H2,1H3/t15-,17-,18-/m1/s1				lincs	LSM-29826;	;formula	C19H27ClN4O4S
chebi:127041				[(3aR,4R,9bR)-8-(2-phenylethynyl)-1-(2-thiazolylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		WNJFORFFFSSMHA-WNOPAQSVSA-N	C24H23N3OS	401.526	C1CN([C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C#CC4=CC=CC=C4)CO)CC5=NC=CS5	InChI=1S/C24H23N3OS/c28-16-22-19-10-12-27(15-23-25-11-13-29-23)24(19)20-14-18(8-9-21(20)26-22)7-6-17-4-2-1-3-5-17/h1-5,8-9,11,13-14,19,22,24,26,28H,10,12,15-16H2/t19-,22+,24-/m1/s1				lincs	LSM-38604;	;formula	C24H23N3OS
chebi:81732				benthiavalicarb-isopropyl		USRKFGIXLGKMKU-ABAIWWIYSA-N	benthiavalicarb isopropyl	381.46500	C18H24FN3O3S	isopropyl ((S)-1-{((1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl)carbamoyl}-2-methylpropyl)carbamate	InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1	CC(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1	1-methylethyl ((1S)-1-((((1R)-1-(6-fluoro-2-benzothiazolyl)ethyl)amino)carbonyl)-2-methylpropyl)carbamate	isopropyl [(2S)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino}-3-methyl-1-oxobutan-2-yl]carbamate		chebi:23003	chebi:87061	chebi:37622		pesticides	derivatives/benthiavalicarb-isopropyl;	;kegg	C18415;	;formula	C18H24FN3O3S;	;cas	177406-68-7;	;pmid	24176337;	;reaxys	11343403
chebi:130070				LSM-41621		InChI=1S/C23H27N3O3/c1-3-5-17-7-9-19(10-8-17)23-20(14-25-16(2)28)26(21(23)15-27)22(29)12-18-6-4-11-24-13-18/h3-11,13,20-21,23,27H,12,14-15H2,1-2H3,(H,25,28)/t20-,21+,23+/m0/s1	C23H27N3O3	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2CO)C(=O)CC3=CN=CC=C3)CNC(=O)C	NGLDGHULOYFZMR-QZNHQXDQSA-N	393.480				lincs	LSM-41621;	;formula	C23H27N3O3
chebi:36129				pentenedioic acid		pentenedioic acids		chebi:35692		formula	
chebi:98913				1-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-methoxyphenyl)urea		C27H34N4O6	CN1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)OC	OQZDFPDHTDCUCP-LFSKCEFNSA-N	510.583	InChI=1S/C27H34N4O6/c1-30-9-11-31(12-10-30)25(33)15-20-14-22-21-13-18(5-8-23(21)37-26(22)24(16-32)36-20)29-27(34)28-17-3-6-19(35-2)7-4-17/h3-8,13,20,22,24,26,32H,9-12,14-16H2,1-2H3,(H2,28,29,34)/t20-,22-,24+,26+/m0/s1				lincs	LSM-10292;	;formula	C27H34N4O6
chebi:106526				N-[(5S,6R,9S)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		C28H36FN5O5S	573.682	UCVSNTHCJARTNZ-BVFVYWQFSA-N	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)F	InChI=1S/C28H36FN5O5S/c1-19-13-34(14-21-7-6-8-22(29)11-21)20(2)17-39-25-12-23(31-40(36,37)27-16-32(3)18-30-27)9-10-24(25)28(35)33(4)15-26(19)38-5/h6-12,16,18-20,26,31H,13-15,17H2,1-5H3/t19-,20+,26-/m1/s1		chebi:24995		lincs	LSM-17884;	;formula	C28H36FN5O5S
chebi:27756		chebi:7121	chebi:21515		N-acetyl-D-galactosaminyl undecaprenyl diphosphate		1004.218	C54H87NO12P2	N-acetyl-D-galactosaminyldiphosphoundecaprenol	ZKFSHNSNRONOEA-NOVYZZLPSA-N	N-Acetyl-D-galactosaminyldiphosphoundecaprenol	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC\\C=C(/C)C\\C=C(/C)C\\C=C(/C)C\\C=C(/C)C\\C=C(/C)C\\C=C(/C)C\\C=C(/C)C\\C=C(/C)C\\C=C(/C)C\\C=C(/C)CCC=C(C)C	InChI=1S/C54H87NO12P2/c1-38(2)15-14-16-39(3)17-18-40(4)19-20-41(5)21-22-42(6)23-24-43(7)25-26-44(8)27-28-45(9)29-30-46(10)31-32-47(11)33-34-48(12)35-36-64-68(60,61)67-69(62,63)66-54-51(55-49(13)57)53(59)52(58)50(37-56)65-54/h15,17,19,21,23,25,27,29,31,33,35,50-54,56,58-59H,14,16,18,20,22,24,26,28,30,32,34,36-37H2,1-13H3,(H,55,57)(H,60,61)(H,62,63)/b39-17+,40-19+,41-21+,42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+/t50-,51-,52+,53-,54-/m1/s1		chebi:26185		kegg	C05845;	;formula	C54H87NO12P2
chebi:100527				2-[(1S,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		C33H31FN2O7S	BHEWHBNGLCOXBN-IFFLXBFKSA-N	InChI=1S/C33H31FN2O7S/c34-22-8-13-27(14-9-22)44(39,40)36-23-10-15-30-28(16-23)29-17-26(42-31(20-37)33(29)43-30)18-32(38)35-19-21-6-11-25(12-7-21)41-24-4-2-1-3-5-24/h1-16,26,29,31,33,36-37H,17-20H2,(H,35,38)/t26-,29-,31+,33+/m1/s1	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6	618.674		chebi:35618		lincs	LSM-11901;	;formula	C33H31FN2O7S
chebi:93707				4-[[(4-methylphenyl)sulfonylamino]methyl]-N-[2-[(phenylmethyl)-propan-2-ylamino]ethyl]benzamide		CC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=C(C=C2)C(=O)NCCN(CC3=CC=CC=C3)C(C)C	InChI=1S/C27H33N3O3S/c1-21(2)30(20-24-7-5-4-6-8-24)18-17-28-27(31)25-13-11-23(12-14-25)19-29-34(32,33)26-15-9-22(3)10-16-26/h4-16,21,29H,17-20H2,1-3H3,(H,28,31)	JEJWQCTZDAJWOX-UHFFFAOYSA-N	479.636	C27H33N3O3S		chebi:35358		lincs	LSM-4195;	;formula	C27H33N3O3S
chebi:126700				(6S,7S,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C28H31N3O3/c32-19-25-28(23-12-10-21(11-13-23)9-8-20-5-2-1-3-6-20)24-17-30(18-27(34)31(24)25)26(33)15-22-7-4-14-29-16-22/h4,7,10-14,16,20,24-25,28,32H,1-3,5-6,15,17-19H2/t24-,25+,28+/m1/s1	C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5	C28H31N3O3	LTPPVAHCAPZBBO-QQNWGBJXSA-N	457.565				lincs	LSM-38263;	;formula	C28H31N3O3
chebi:126963				(6S,7S,8R)-8-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-7-[4-(3-phenylprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C28H30N2O4	458.550	C1COCCC1C(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5=CC=CC=C5	OTPKLDQQMJMGEP-OBDYRVMHSA-N	InChI=1S/C28H30N2O4/c31-19-25-27(22-11-9-21(10-12-22)8-4-7-20-5-2-1-3-6-20)24-17-29(18-26(32)30(24)25)28(33)23-13-15-34-16-14-23/h1-3,5-6,9-12,23-25,27,31H,7,13-19H2/t24-,25+,27+/m1/s1				lincs	LSM-38526;	;formula	C28H30N2O4
chebi:104546				N-[(5S,6S,9R)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		OGUHNRNBJHRPNW-YZZKKUAISA-N	C26H40N4O5	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	InChI=1S/C26H40N4O5/c1-17-13-30(24(31)15-28(3)4)18(2)16-35-22-12-20(27-25(32)19-8-7-9-19)10-11-21(22)26(33)29(5)14-23(17)34-6/h10-12,17-19,23H,7-9,13-16H2,1-6H3,(H,27,32)/t17-,18+,23+/m0/s1	488.621		chebi:24995		lincs	LSM-15910;	;formula	C26H40N4O5
chebi:82822				mollisoside A		(-)-Mollisoside A	OIUKITRGBSRCTB-QJDFTZEUSA-N	CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](CO[C@H]4O[C@H]4CC[C@]5(C)[C@@H]6CC[C@]78[C@H](C(=C)C[C@@]7(C)C6=CC[C@H]5C4(C)C)[C@@](C)(OC8=O)C(=O)CCC(C)=C)OS(O)(=O)=O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O	1177.30500	InChI=1S/C55H84O25S/c1-23(2)11-14-32(58)54(9)45-24(3)19-53(8)27-12-13-31-51(5,6)33(16-17-52(31,7)26(27)15-18-55(45,53)50(66)79-54)75-49-44(36(61)30(22-71-49)80-81(67,68)69)78-46-38(63)37(62)41(25(4)72-46)76-48-40(65)43(35(60)29(21-57)74-48)77-47-39(64)42(70-10)34(59)28(20-56)73-47/h12,25-26,28-31,33-49,56-57,59-65H,1,3,11,13-22H2,2,4-10H3,(H,67,68,69)/t25-,26-,28-,29-,30-,31+,33+,34-,35-,36+,37-,38-,39-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49+,52-,53+,54+,55-/m1/s1	C55H84O25S	(3beta,9beta)-16-methylene-18,22-dioxo-18,20-epoxylanosta-7,25-dien-3-yl 3-O-methyl-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-6-deoxy-beta-D-glucopyranosyl-(1->2)-4-O-sulfo-beta-D-xylopyranoside		chebi:17087	chebi:25000	chebi:37909		knapsack	C00042744;	;formula	C55H84O25S;	;pmid	15974605
chebi:16401		chebi:12292	chebi:22437	chebi:10315		alpha-N-peptidyl-L-glutamate		alpha-N-Peptidyl-L-glutamate	C9H13N3O6R2(C2H2NOR)n	alpha-N-peptidyl-L-glutamate				kegg	C03904;	;formula	C9H13N3O6R2(C2H2NOR)n
chebi:122825				2-[(1R,3S,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	QPCDPRLGXJQWSH-BNGZEQNASA-N	C29H30FN3O6	InChI=1S/C29H30FN3O6/c1-37-24-9-5-2-6-17(24)15-31-27(35)14-19-13-21-20-12-18(10-11-25(20)39-28(21)26(16-34)38-19)32-29(36)33-23-8-4-3-7-22(23)30/h2-12,19,21,26,28,34H,13-16H2,1H3,(H,31,35)(H2,32,33,36)/t19-,21+,26+,28-/m0/s1	535.565				lincs	LSM-34268;	;formula	C29H30FN3O6
chebi:28912		chebi:25039	chebi:6462		limit dextrin		Limit dextrin	limit dextrins		chebi:23652		kegg	C02049
chebi:49222				(3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid		2-[(1Z)-3-carboxy-3-oxoprop-1-en-1-yl]benzoic acid	C11H8O5	InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/b6-5-	APKXMKWCGDBYNV-WAYWQWQTSA-N	cis-2'-Carboxybenzalpyruvate	220.17822	OC(=O)C(=O)\\C=C/c1ccccc1C(O)=O	(3Z)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate		chebi:49223		kegg	C16149;	;formula	C11H8O5
chebi:35888				dimethylphosphine		(CH3)2PH	Me2PH	[H]P(C)C	dimethylphosphine	62.05074	C2H7P	dimethylphosphane	YOTZYFSGUCFUKA-UHFFFAOYSA-N	InChI=1S/C2H7P/c1-3-2/h3H,1-2H3				cas	676-59-5;	;formula	C2H7P
chebi:7477				naproxen sodium		InChI=1S/C14H14O3.Na/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;/h3-9H,1-2H3,(H,15,16);/q;+1/p-1/t9-;/m0./s1	[Na+].COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O	C14H13O3.Na	CDBRNDSHEYLDJV-FVGYRXGTSA-M	252.24100	(-)-Sodium (S)-6-methoxy-alpha-methyl-2-naphthaleneacetate	sodium (2S)-2-(6-methoxy-2-naphthyl)propanoate	C14H13NaO3				cas	26159-34-2;	;drugbank	DB00788;	;kegg	D00970;	;beilstein	6378035;	;formula	C14H13O3.Na	C14H13NaO3
chebi:51811				ticarcillin(2-)		InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t7-,8-,9+,12-/m1/s1	C15H14N2O6S2	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C([O-])=O)c1ccsc1)C([O-])=O	6beta-{[(2R)-2-carboxylato-2-thiophen-3-ylacetyl]amino}-2,2-dimethylpenam-3alpha-carboxylate	382.41354	(2S,5R,6R)-6-{[(2R)-2-carboxylato-2-thiophen-3-ylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	OHKOGUYZJXTSFX-KZFFXBSXSA-L		chebi:51356		beilstein	5780670;	;formula	C15H14N2O6S2
chebi:77027				7-deoxyloganetic acid		DKGYTSKPMLWLEI-FIZOKRMRSA-N	InChI=1S/C10H14O4/c1-5-2-3-6-7(9(11)12)4-14-10(13)8(5)6/h4-6,8,10,13H,2-3H2,1H3,(H,11,12)/t5-,6+,8+,10+/m0/s1	(1S,4aS,7S,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid	C10H14O4	198.21580	C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C(O)=O		chebi:79020		metacyc	CPD-9980;	;formula	C10H14O4;	;pmid	21799001	24104568
chebi:10022				Vomitoxin		CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@@]33CO3)[C@@]2(CO)[C@H](O)C1=O	296.316	Deoxynivalenol	C15H20O6	InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15-/m1/s1	Vomitoxin	LINOMUASTDIRTM-LZTLOYDTSA-N		chebi:55517		cas	51481-10-8;	;kegg	C09747;	;knapsack	C00003201;	;formula	C15H20O6
chebi:84436				1-oleoyl-2-gondoyl-sn-glycerol		Diacylglycerol(18:1/20:1)	DAG(18:1n9/20:1n9)	DAG(38:2)	C41H76O5	CCCCCCCC\\C=C/CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\\C=C/CCCCCCCC	1-(9Z-octadecenoyl)-2-(11Z-eicosenoyl)-sn-glycerol	Diacylglycerol(18:1w9/20:1w9)	(2S)-1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (11Z)-icos-11-enoate	DAG(18:1/20:1)	649.03910	Diacylglycerol(18:1n9/20:1n9)	AKCNIDZVBDSVNW-VDHPRTRFSA-N	DG(18:1(9Z)/20:1(11Z)/0:0)	DG(18:1n9/20:1n9)	InChI=1S/C41H76O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21,39,42H,3-16,20,22-38H2,1-2H3/b19-17-,21-18-/t39-/m0/s1	DAG(18:1w9/20:1w9)	DG(18:1/20:1)	DG(18:1/20:1/0:0)		chebi:17815		hmdb	HMDB07224;	;formula	C41H76O5;	;lipid_maps_instance	LMGL02010090
chebi:66158				salzmannianoside B		1045.21080	InChI=1S/C52H84O21/c1-23-32(56)40(72-42-37(61)33(57)26(55)20-66-42)39(63)44(68-23)73-41-35(59)28(70-43-38(62)36(60)34(58)27(19-53)69-43)21-67-45(41)71-31-11-12-48(4)29(49(31,5)22-54)10-13-51(7)30(48)9-8-24-25-18-47(2,3)14-16-52(25,46(64)65)17-15-50(24,51)6/h8,23,25-45,53-63H,9-22H2,1-7H3,(H,64,65)/t23-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,48-,49-,50+,51+,52-/m0/s1	[H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)[C@]2(C)CO)[C@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O[C@]3([H])OC[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	YEIXSARWQBTGKU-IQEICKHKSA-N	(3beta)-3-{[alpha-L-arabinopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-23-hydroxyolean-12-en-28-oic acid	C52H84O21	3-O-{[beta-D-glucopyranosyl-(1->4)]-[alpha-L-arabinopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-arabinopyranosyl}hederagenin		chebi:35868		pmid	8699187;	;formula	C52H84O21
chebi:73976				3-oxomontanoyl-CoA(4-)		1184.21400	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxooctacosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] diphosphate}	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C49H84N7O18P3S	3-oxooctacosanoyl-CoA(4-)	3-ketooctacosanoyl-CoA(4-)	3-oxomontanoyl-coenzyme A(4-)	3-oxoC28-CoA(4-)	3-oxooctacosanyol-CoA	3-ketomontanoyl-CoA(4-)	BGWXEUDZICRUBP-YLJNVRNNSA-J	3-ketomontanoyl-coenzyme A(4-)	3-ketoC28-CoA(4-)	InChI=1S/C49H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h35-36,38,42-44,48,60-61H,4-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-4/t38-,42-,43-,44+,48-/m1/s1		chebi:84948	chebi:57347		formula	C49H84N7O18P3S
chebi:133800				beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc		beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)]-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-beta-D-glucose	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O[C@@H]%13[C@H]([C@@H](O[C@@H]([C@H]%13O)CO)O)O)O)O)O)O)O)O)O	C78H132O66	2125.846	beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose	InChI=1S/C78H132O66/c79-1-14-27(88)40(101)45(106)67(125-14)120-10-23-29(90)42(103)46(107)68(133-23)121-11-24-30(91)43(104)47(108)69(134-24)122-12-25-31(92)44(105)48(109)70(135-25)123-13-26-39(100)65(144-77-55(116)63(37(98)21(8-86)132-77)142-75-53(114)61(35(96)19(6-84)130-75)140-73-51(112)59(33(94)17(4-82)128-73)138-71-49(110)41(102)28(89)15(2-80)126-71)57(118)78(136-26)143-64-38(99)22(9-87)131-76(56(64)117)141-62-36(97)20(7-85)129-74(54(62)115)139-60-34(95)18(5-83)127-72(52(60)113)137-58-32(93)16(3-81)124-66(119)50(58)111/h14-119H,1-13H2/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64+,65+,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78+/m1/s1	FNQIFMWCAUUZJB-FEPPCTOVSA-N	Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3(Glcbeta1-6Glcbeta1-6Glcbeta1-6Glcbeta1-6)Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta1-3Glcbeta	beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->6)-beta-D-Glcp-(1->6)-beta-D-Glcp-(1->6)-beta-D-Glcp-(1->6)-beta-D-Glcp-(1->6)]-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp		chebi:28793		pmid	27624963;	;formula	C78H132O66
chebi:79154				oscr#32		18-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]octadecanoic acid	C24H46O6	IBSHVVRARSKTDE-JVNMPXIPSA-N	InChI=1S/C24H46O6/c1-20-21(25)19-22(26)24(30-20)29-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-23(27)28/h20-22,24-26H,2-19H2,1H3,(H,27,28)/t20-,21+,22+,24+/m0/s1	18-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-octadecanoic acid	430.61840	C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O	18-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]stearic acid		chebi:25384		cas	1355682-35-7;	;smid	oscr%2332%0D;	;reaxys	22233478;	;formula	C24H46O6;	;pmid	22239548
chebi:77872				precorrin-6A(7-)		887.86500	SOHWQLUTRKYCGZ-YTMGQXKNSA-G	C44H47N4O16	InChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-7/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1	C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(\\C=C4/N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3	precorrin-6A		chebi:59140		formula	C44H47N4O16
chebi:67540				candidusin C		WGKJZQZVJSKRPI-UHFFFAOYSA-N	C21H18O6	InChI=1S/C21H18O6/c1-24-12-6-4-11(5-7-12)13-9-18(25-2)19-14-8-15(22)16(23)10-17(14)27-21(19)20(13)26-3/h4-10,22-23H,1-3H3	6,9-dimethoxy-7-(4-methoxyphenyl)dibenzo[b,d]furan-2,3-diol	COc1ccc(cc1)-c1cc(OC)c2c(oc3cc(O)c(O)cc23)c1OC	366.36400		chebi:35618		reaxys	8510617;	;formula	C21H18O6;	;pmid	21486068
chebi:116224				2-methoxy-1-(1-methyl-2-benzimidazolyl)-1-phenylethanamine		BOHSCRHNXFOGTC-UHFFFAOYSA-N	281.353	CN1C2=CC=CC=C2N=C1C(COC)(C3=CC=CC=C3)N	InChI=1S/C17H19N3O/c1-20-15-11-7-6-10-14(15)19-16(20)17(18,12-21-2)13-8-4-3-5-9-13/h3-11H,12,18H2,1-2H3	C17H19N3O				lincs	LSM-27680;	;formula	C17H19N3O
chebi:128800				LSM-40352		InChI=1S/C25H30FN3O2/c1-2-5-18-6-8-19(9-7-18)24-22-16-28(14-3-4-15-29(22)23(24)17-30)25(31)27-21-12-10-20(26)11-13-21/h2,5-13,22-24,30H,3-4,14-17H2,1H3,(H,27,31)/t22-,23-,24+/m1/s1	CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F	C25H30FN3O2	423.524	XNACUZIZQDXWGE-SMIHKQSGSA-N				lincs	LSM-40352;	;formula	C25H30FN3O2
chebi:10125				zolpidem		zolpidemum	N,N,6-Trimethyl-2-(4-methylphenyl)imidazo(1,2-a)pyridine-3-acetamide	InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3	N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide	zolpidem	ZAFYATHCZYHLPB-UHFFFAOYSA-N	C19H21N3O	307.38950	CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1				wikipedia	Zolpidem;	;beilstein	4355785;	;lincs	LSM-5560;	;kegg	D08690	C07219;	;formula	C19H21N3O;	;patent	US4382938	EP50563;	;cas	82626-48-0;	;drugbank	DB00425
chebi:52009				dapoxyl (2-aminoethyl)sulfonamide		386.46800	N-(2-aminoethyl)-4-{5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl}benzenesulfonamide	MYLMURYPGCSIQM-UHFFFAOYSA-N	C19H22N4O3S	CN(C)c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)S(=O)(=O)NCCN	InChI=1S/C19H22N4O3S/c1-23(2)16-7-3-14(4-8-16)18-13-21-19(26-18)15-5-9-17(10-6-15)27(24,25)22-12-11-20/h3-10,13,22H,11-12,20H2,1-2H3		chebi:35358		formula	C19H22N4O3S
chebi:80881				Obtusin		CFLNHFUPWNRWJA-UHFFFAOYSA-N	InChI=1S/C18H16O7/c1-7-5-8-12(18(25-4)13(7)19)15(21)11-9(14(8)20)6-10(23-2)17(24-3)16(11)22/h5-6,19,22H,1-4H3	344.31540	COc1cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c(O)c1OC	C18H16O7		chebi:37484		cas	70588-05-5;	;kegg	C17040;	;formula	C18H16O7
chebi:113495				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid propan-2-yl ester		C20H35N5O5	IKLKAEKDATVYNM-RYRKJORJSA-N	InChI=1S/C20H35N5O5/c1-14(2)30-20(28)23(5)11-18-15(3)10-24(16(4)12-26)19(27)7-6-8-25-17(13-29-18)9-21-22-25/h9,14-16,18,26H,6-8,10-13H2,1-5H3/t15-,16+,18+/m1/s1	425.523	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC(C)C)[C@@H](C)CO		chebi:24995		lincs	LSM-24902;	;formula	C20H35N5O5
chebi:55407				(R)-camphorsulfonate		MIOPJNTWMNEORI-XVKPBYJWSA-M	R-camphorsulfonate anion	C10H15O4S	InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/p-1/t7-,10-/m0/s1	[(1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonate	CC1(C)[C@H]2CC[C@]1(CS([O-])(=O)=O)C(=O)C2	231.28900		chebi:55384		beilstein	3909523;	;reaxys	3909523;	;formula	C10H15O4S
chebi:88314				(S)-nefopam hydrochloride		C17H20ClNO	Cl.C1N(CCO[C@H](C=2C1=CC=CC2)C=3C=CC=CC3)C	(1S)-5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine hydrochloride	289.800	InChI=1S/C17H19NO.ClH/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18;/h2-10,17H,11-13H2,1H3;1H/t17-;/m0./s1	(1S)-5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-5-ium chloride	(S)-3,4,5,6-Tetrahydro-5-methyl-1-phenyl-1H-2,5-benzoxazocine hydrochloride	CNNVSINJDJNHQK-LMOVPXPDSA-N				cas	53648-31-0;	;reaxys	7105184;	;formula	C17H20ClNO
chebi:92044				6-(1,3-benzodioxol-5-yl)-N-[[(2S)-2-oxolanyl]methyl]-4-quinazolinamine		InChI=1S/C20H19N3O3/c1-2-15(24-7-1)10-21-20-16-8-13(3-5-17(16)22-11-23-20)14-4-6-18-19(9-14)26-12-25-18/h3-6,8-9,11,15H,1-2,7,10,12H2,(H,21,22,23)/t15-/m0/s1	FMWMKOOUBGJSJD-HNNXBMFYSA-N	C20H19N3O3	349.384	C1C[C@H](OC1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5				lincs	LSM-2027;	;formula	C20H19N3O3
chebi:111551				3-cyclohexyl-1-[[(2R,3S)-8-[(4-fluorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C29H39FN4O6S	InChI=1S/C29H39FN4O6S/c1-19-16-34(20(2)18-35)28(36)25-15-23(32-41(38,39)24-12-9-21(30)10-13-24)11-14-26(25)40-27(19)17-33(3)29(37)31-22-7-5-4-6-8-22/h9-15,19-20,22,27,32,35H,4-8,16-18H2,1-3H3,(H,31,37)/t19-,20-,27-/m0/s1	GFSCIXLFWMXIKM-OSOCVKALSA-N	590.709	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO		chebi:35358		lincs	LSM-22965;	;formula	C29H39FN4O6S
chebi:1956				5'-butyrylphosphoinosine		C14H19N4O9P	5'-Butyrylphosphoinosine	InChI=1S/C14H19N4O9P/c1-2-3-8(19)27-28(23,24)25-4-7-10(20)11(21)14(26-7)18-6-17-9-12(18)15-5-16-13(9)22/h5-7,10-11,14,20-21H,2-4H2,1H3,(H,23,24)(H,15,16,22)/t7-,10-,11-,14-/m1/s1	N1(C2=C(C(NC=N2)=O)N=C1)[C@@H]3O[C@H](COP(OC(CCC)=O)(O)=O)[C@H]([C@H]3O)O	OZEQQZFAGTZYSQ-FRJWGUMJSA-N	418.296				kegg	C06435;	;formula	C14H19N4O9P
chebi:95464				N-[(2R,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide		COTLGVLRTBZUTQ-KHMDJKJYSA-N	C34H34N4O6	InChI=1S/C34H34N4O6/c1-21-16-28(37-44-21)33(40)36-25-12-15-30-27(17-25)34(41)38(2)29-14-13-26(43-31(29)20-42-30)18-32(39)35-19-22-8-10-24(11-9-22)23-6-4-3-5-7-23/h3-12,15-17,26,29,31H,13-14,18-20H2,1-2H3,(H,35,39)(H,36,40)/t26-,29-,31+/m1/s1	CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@@H](O4)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6)N(C3=O)C	594.658				lincs	LSM-6843;	;formula	C34H34N4O6
chebi:37739		chebi:24362	chebi:5456		glycerophospholipid		glycerophospholipids	phosphoglyceride	Glycerophospholipid	phosphatide	phosphoglycerides	phosphatides		chebi:16247		pmid	17393491;	;formula	
chebi:58399				isopenicillin N(1-)		InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t6-,8+,9-,11+/m0/s1	6beta-[(5S)-5-ammonio-5-carboxylatopentanamido]-2,2-dimethylpenam-3alpha-carboxylate	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H]([NH3+])C([O-])=O)C([O-])=O	358.39000	isopenicillin N anion	MIFYHUACUWQUKT-GTQWGBSQSA-M	isopenicillin N	C14H20N3O6S	(2S,5R,6R)-6-{[(5S)-5-ammonio-5-carboxylatopentanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate		chebi:51356		formula	C14H20N3O6S
chebi:68029				Leosibirone B, (rel)-		rel-3alpha-acetoxy-7beta,15alpha-dihydroxy-9alpha,13alpha	410.50120	15,16-diepoxy labd-6-one	InChI=1S/C22H34O7/c1-12-16(25)17(26)18-19(3,4)14(28-13(2)23)6-7-20(18,5)22(12)9-8-21(29-22)10-15(24)27-11-21/h12,14-16,18,24-25H,6-11H2,1-5H3/t12-,14-,15+,16-,18+,20+,21+,22-/m1/s1	[H][C@@]12C(=O)[C@H](O)[C@@H](C)[C@]3(CC[C@]4(CO[C@H](O)C4)O3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C	MVQVPUNXXBZCSY-ZRHOJFANSA-N	C22H34O7				pmid	21375312;	;formula	C22H34O7
chebi:92085				2-(4-aminophenyl)-6-hydroxy-1-benzopyran-4-one		C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=CC(=C3)O)N	C15H11NO3	InChI=1S/C15H11NO3/c16-10-3-1-9(2-4-10)15-8-13(18)12-7-11(17)5-6-14(12)19-15/h1-8,17H,16H2	YBQRUOMICVULNM-UHFFFAOYSA-N	253.253				lincs	LSM-2083;	;formula	C15H11NO3
chebi:118847				N-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-2-fluorobenzenesulfonamide		C14H21FN2O4S	InChI=1S/C14H21FN2O4S/c15-11-3-1-2-4-14(11)22(19,20)17-12-6-5-10(7-8-16)21-13(12)9-18/h1-4,10,12-13,17-18H,5-9,16H2/t10-,12+,13-/m1/s1	C1C[C@@H]([C@H](O[C@H]1CCN)CO)NS(=O)(=O)C2=CC=CC=C2F	JZPUUEAQNKYZBD-KGYLQXTDSA-N	332.393				lincs	LSM-30296;	;formula	C14H21FN2O4S
chebi:86377				5beta-dihydroepitestosterone		290.44030	5beta-dihydroepitestosterone	NVKAWKQGWWIWPM-BNFYIPGJSA-N	C19H30O2	(5beta,17alpha)-17-hydroxyandrostan-3-one	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O	(5beta)-17alpha-hydroxyandrostan-3-one	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17-,18+,19+/m1/s1		chebi:47788		pmid	21255593;	;formula	C19H30O2;	;reaxys	3120177
chebi:88884				PC(20:4(5Z,8Z,11Z,14Z)/14:0)		GPCho(20:4n6/14:0)	PC(34:4)	PC aa C34:4	PC(20:4n6/14:0)	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(20:4n6/14:0)	Phosphatidylcholine(34:4)	Lecithin	PC(20:4/14:0)	GPCho(20:4/14:0)	GPCho(20:4w6/14:0)	KMZWZYBLPBQHMP-PVHGPNMRSA-N	PC(20:4w6/14:0)	Phosphatidylcholine(20:4/14:0)	1-Arachidonoyl-2-myristoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(20:4w6/14:0)	(2-{[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	754.030	C42H76NO8P	GPCho(34:4)	InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h14,16,19-20,22-23,26,28,40H,6-13,15,17-18,21,24-25,27,29-39H2,1-5H3/b16-14-,20-19-,23-22-,28-26-/t40-/m1/s1		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08426;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H76NO8P;	;pmid	24023812
chebi:74312				(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4-)		C28:6(omega-3)-CoA(4-)	VBQUMILRYSEOOQ-WWHNOTAJSA-J	all-cis-(omega-3)-octacosahexaenoyl-CoA(4-)	(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-coenzyme A(4-)	(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(10Z,13Z,16Z,19Z,22Z,25Z)-3-octacosa-10,13,16,19,22,25-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C49H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,36-38,42-44,48,59-60H,4,7,10,13,16,19,22-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t38-,42-,43-,44+,48-/m1/s1	C49H74N7O17P3S	1158.13500		chebi:77330		formula	C49H74N7O17P3S
chebi:16495		chebi:12049	chebi:71571	chebi:20487	chebi:1947		4alpha-methyllathosterone		398.66420	4alpha-Methyl-5alpha-cholest-7-en-3-one	[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	C28H46O	(4alpha,5alpha)-4-methylcholest-7-en-3-one	4alpha-methyl-5alpha-cholest-7-en-3-one	OWKGVPXWOHLTSL-LIUJFMQASA-N	InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,27-,28+/m1/s1		chebi:71598		kegg	C04453;	;hmdb	HMDB11606;	;formula	C28H46O	398.66420;	;lipid_maps_instance	LMST01010208;	;cas	2789-43-7;	;patent	US2007219173;	;reaxys	3163492;	;metacyc	4-ALPHA-METHYL-5-ALPHA-CHOLEST-7-EN-3-ON
chebi:68019				nigrasin H		C[C@H]1Oc2cc(O)c3c(oc(-c4ccc(O)cc4O)c(CC=C(C)C)c3=O)c2C1(C)C	(8R*)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,9,9-trimethyl-3-(3-methylbut-2-en-1-yl)-8,9-dihydro-4H-furo[2,3-h]chromen-4-one	422.47030	C25H26O6	InChI=1S/C25H26O6/c1-12(2)6-8-16-22(29)20-18(28)11-19-21(25(4,5)13(3)30-19)24(20)31-23(16)15-9-7-14(26)10-17(15)27/h6-7,9-11,13,26-28H,8H2,1-5H3/t13-/m1/s1	FJZJTEHPYMIMST-CYBMUJFWSA-N				reaxys	21444291;	;formula	C25H26O6;	;pmid	21401118
chebi:79166				13-hydroxytridecanoic acid		230.34370	13-hydroxytridecanoic acid	omega-hydroxytridecanoic acid	OCCCCCCCCCCCCC(O)=O	C13H26O3	DWXOPJCPYKBNEC-UHFFFAOYSA-N	InChI=1S/C13H26O3/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h14H,1-12H2,(H,15,16)		chebi:15904	chebi:39418	chebi:10615		cas	7735-38-8;	;reaxys	1238723;	;formula	C13H26O3;	;lipid_maps_instance	LMFA01050042
chebi:126901				N-[[(2S,3R,4R)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylpropanamide		398.471	InChI=1S/C23H27FN2O3/c1-4-22(29)25(3)13-20-23(21(14-27)26(20)15(2)28)17-11-9-16(10-12-17)18-7-5-6-8-19(18)24/h5-12,20-21,23,27H,4,13-14H2,1-3H3/t20-,21+,23-/m1/s1	C23H27FN2O3	CCC(=O)N(C)C[C@@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CC=CC=C3F	LFVZONGIIWXQAC-FUPPJEDESA-N				lincs	LSM-38464;	;formula	C23H27FN2O3
chebi:17077		chebi:11536	chebi:19495	chebi:1034		2-carboxy-D-arabinitol		InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4-,6-/m1/s1	2-carboxy-D-arabitol	OC[C@@H](O)[C@@H](O)[C@](O)(CO)C(O)=O	XONDRGRALZTVKD-ZMIZWQJLSA-N	196.15528	2-C-(hydroxymethyl)-D-ribonic acid	C6H12O7	2-Carboxy-D-arabinitol		chebi:33843		beilstein	1726018;	;kegg	C03215;	;formula	C6H12O7
chebi:80024				Aureothin		GQKXCBCSVYJUMI-WACKOAQBSA-N	C22H23NO6	COc1oc([C@H]2C\\C(CO2)=C\\C(C)=C\\c2ccc(cc2)[N+]([O-])=O)c(C)c(=O)c1C	397.42110	InChI=1S/C22H23NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19H,11-12H2,1-4H3/b13-9+,17-10-/t19-/m1/s1				cas	2825-00-5;	;kegg	C15689;	;formula	C22H23NO6
chebi:34994				teicoplanin A2		CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(Oc6cc3cc(Oc3ccc1cc3Cl)c6O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC([*])=O)c(Cl)c5)NC(=O)[C@H](N)c1ccc(O)c(Oc3cc(O)cc4c3)c1)c1ccc(O)c(c1)-c1c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc1[C@H](NC2=O)C(O)=O	teicoplanin A2-*	C79H78Cl2N9O33R		chebi:24396	chebi:35618	chebi:22160		kegg	C13781;	;formula	C79H78Cl2N9O33R
chebi:119301				LSM-30750		GTYKJOKWQTUGAM-FSGGQHMVSA-N	InChI=1S/C33H39N3O5S/c1-22-14-16-26(17-15-22)42(39,40)34(4)19-30-23(2)18-36(24(3)20-37)33(38)32-31(27-11-7-6-10-25(27)21-41-30)28-12-8-9-13-29(28)35(32)5/h6-17,23-24,30,37H,18-21H2,1-5H3/t23-,24+,30-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)C5=CC=CC=C5N2C)[C@@H](C)CO	589.747	C33H39N3O5S		chebi:35358		lincs	LSM-30750;	;formula	C33H39N3O5S
chebi:102243				LSM-13599		InChI=1S/C28H38N2O5/c1-19(2)17-35-28(33)29(5)15-26-20(3)14-30(21(4)16-31)27(32)25-13-9-8-12-24(25)23-11-7-6-10-22(23)18-34-26/h6-13,19-21,26,31H,14-18H2,1-5H3/t20-,21-,26+/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)OCC(C)C)[C@@H](C)CO	C28H38N2O5	BBROUNWBLSFMDY-ISJBWFOZSA-N	482.613				lincs	LSM-13599;	;formula	C28H38N2O5
chebi:130085				[(3aS,4S,9bR)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-yl)methanone		C28H28N2O5	ZSJKMADIWCANIW-GNMGOMLTSA-N	InChI=1S/C28H28N2O5/c1-29-23-8-6-18(17-4-3-5-20(12-17)33-2)13-22(23)27-21(24(29)15-31)10-11-30(27)28(32)19-7-9-25-26(14-19)35-16-34-25/h3-9,12-14,21,24,27,31H,10-11,15-16H2,1-2H3/t21-,24-,27-/m1/s1	CN1[C@@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C4=CC(=CC=C4)OC)C(=O)C5=CC6=C(C=C5)OCO6)CO	472.533				lincs	LSM-41635;	;formula	C28H28N2O5
chebi:80728				Pyriculol		C\\C=C\\[C@H](O)[C@H](O)\\C=C\\c1cccc(O)c1C=O	InChI=1S/C14H16O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h2-9,13-14,16-18H,1H3/b4-2+,8-7+/t13-,14+/m0/s1	C14H16O4	248.27440	YUQDGJSYYKKISE-COOXUBAGSA-N				cas	24868-59-5;	;kegg	C16788;	;formula	C14H16O4
chebi:108569				3-(4-bromophenyl)-5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazole		C16H13BrN2O3	COC1=CC(=CC(=C1)C2=NC(=NO2)C3=CC=C(C=C3)Br)OC	InChI=1S/C16H13BrN2O3/c1-20-13-7-11(8-14(9-13)21-2)16-18-15(19-22-16)10-3-5-12(17)6-4-10/h3-9H,1-2H3	361.190	KFRRTXRVGFPNFT-UHFFFAOYSA-N				lincs	LSM-19943;	;formula	C16H13BrN2O3
chebi:113708				N-[(2R,3R)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		UVTNCBQHXJQZIN-RLCGNTSFSA-N	InChI=1S/C32H36N4O7/c1-20-16-36(21(2)18-37)31(39)25-14-23(33-30(38)13-22-7-5-4-6-8-22)9-11-26(25)43-29(20)17-35(3)32(40)34-24-10-12-27-28(15-24)42-19-41-27/h4-12,14-15,20-21,29,37H,13,16-19H2,1-3H3,(H,33,38)(H,34,40)/t20-,21-,29+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@H](C)CO	588.652	C32H36N4O7		chebi:22160		lincs	LSM-25140;	;formula	C32H36N4O7
chebi:66223				thiomarinol D		WJDAODOGPRMXNX-ZFNRTSIQSA-N	654.83500	(5S)-1,5-anhydro-2-deoxy-2-[(2E,4R,5S)-5-hydroxy-4-methylhept-2-en-1-yl]-5-[(1R,2E)-1-hydroxy-2-methyl-4-oxo-4-({8-oxo-8-[(5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)amino]octyl}oxy)but-2-en-1-yl]-L-arabinitol	CC[C@H](O)[C@H](C)\\C=C\\C[C@H]1CO[C@@H]([C@H](O)C(\\C)=C\\C(=O)OCCCCCCCC(=O)Nc2c3sscc3[nH]c2=O)[C@H](O)[C@@H]1O	C31H46N2O9S2	InChI=1S/C31H46N2O9S2/c1-4-22(34)18(2)11-10-12-20-16-42-29(28(39)27(20)38)26(37)19(3)15-24(36)41-14-9-7-5-6-8-13-23(35)33-25-30-21(17-43-44-30)32-31(25)40/h10-11,15,17-18,20,22,26-29,34,37-39H,4-9,12-14,16H2,1-3H3,(H,32,40)(H,33,35)/b11-10+,19-15+/t18-,20+,22+,26-,27-,28-,29+/m1/s1		chebi:24995	chebi:51702		pmid	9207918;	;formula	C31H46N2O9S2;	;reaxys	8179895
chebi:58711				4-azaniumyl-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate		4-azaniumyl-4-deoxy-1-O-({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)-alpha-L-arabinopyranose	4-amino-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate	InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60-/m0/s1	BAFPKKRTAQMYMS-KIBZDBDJSA-N	C60H100NO7P	978.41230	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)O[C@@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O				formula	C60H100NO7P
chebi:95160				1-[4-[4-[[(2R)-2-(2,4-dichlorophenyl)-2-(1-imidazolylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]ethanone		C26H28Cl2N4O4	XMAYWYJOQHXEEK-NASUQTAISA-N	531.432	InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23?,26-/m0/s1	CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl				lincs	LSM-6434;	;formula	C26H28Cl2N4O4
chebi:63052				Jeffamine ED-2001		O,O'-bis(2-aminopropyl) polypropylene glycol-block-polyethylene glycol-block-polypropylene glycol		chebi:46774		formula	
chebi:133148				gamma-CEHC beta-glucuronide		InChI=1S/C21H28O10/c1-9-10(2)17-11(4-6-21(3,31-17)7-5-13(22)23)8-12(9)29-20-16(26)14(24)15(25)18(30-20)19(27)28/h8,14-16,18,20,24-26H,4-7H2,1-3H3,(H,22,23)(H,27,28)/t14-,15-,16+,18-,20+,21?/m0/s1	C21H28O10	2-(2-carboxyethyl)-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-6-yl beta-D-glucopyranosiduronic acid	gamma-CEHC beta-D-glucuronide	gamma-CEHC glucuronide	NOZSTAZEOBPSBY-LWNJIDTBSA-N	2,7,8-trimethyl-2-(beta-carboxyethyl)-6-hydroxychroman beta-glucuronide	440.442	O1C(CCC=2C1=C(C(=C(C2)O[C@@H]3O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]3O)O)C)C)(CCC(=O)O)C	2,7,8-trimethyl-2-(beta-carboxyethyl)-6-hydroxychroman beta-D-glucuronide		chebi:35692	chebi:15341		pmid	26317986;	;formula	C21H28O10
chebi:103881				4-(4-chlorophenyl)-2-(2-propyl-4-pyridinyl)thiazole		314.834	C17H15ClN2S	InChI=1S/C17H15ClN2S/c1-2-3-15-10-13(8-9-19-15)17-20-16(11-21-17)12-4-6-14(18)7-5-12/h4-11H,2-3H2,1H3	QAIDAYZZJYOOJH-UHFFFAOYSA-N	CCCC1=NC=CC(=C1)C2=NC(=CS2)C3=CC=C(C=C3)Cl				lincs	LSM-15234;	;formula	C17H15ClN2S
chebi:18004		chebi:4192	chebi:12988	chebi:21034	chebi:58347		D-hamamelose		D-Hamamelose	2-C-Hydroxymethyl-D-ribose	[H]C(=O)[C@@](O)(CO)[C@H](O)[C@H](O)CO	C6H12O6	2-C-(hydroxymethyl)-D-ribose	ZGVNGXVNRCEBDS-HSUXUTPPSA-N	InChI=1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5-,6-/m1/s1	180.15590	D-hamamelose		chebi:33916		cas	4573-78-8;	;kegg	C01906;	;formula	C6H12O6
chebi:107834				N-[3-chloro-4-(4-methyl-1-piperazinyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-carboxamide		XCJXGQALIMHJSD-UHFFFAOYSA-N	C20H22ClN3O3	CN1CCN(CC1)C2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCCO4)Cl	InChI=1S/C20H22ClN3O3/c1-23-6-8-24(9-7-23)17-4-3-15(13-16(17)21)22-20(25)14-2-5-18-19(12-14)27-11-10-26-18/h2-5,12-13H,6-11H2,1H3,(H,22,25)	387.861				lincs	LSM-19211;	;formula	C20H22ClN3O3
chebi:55308				poly(2,5-furan) macromolecule		66.05810	poly(furan-2,5-diyl)	C4H2O	poly(2,5-furan)	poly(furan)	PFu				formula	C4H2O
chebi:120924				4-[[[2-(4-fluorophenyl)ethylamino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester		CCOC(=O)C1=CC=C(C=C1)NC(=S)NCCC2=CC=C(C=C2)F	C18H19FN2O2S	DESKQVSDJBADCD-UHFFFAOYSA-N	346.421	InChI=1S/C18H19FN2O2S/c1-2-23-17(22)14-5-9-16(10-6-14)21-18(24)20-12-11-13-3-7-15(19)8-4-13/h3-10H,2,11-12H2,1H3,(H2,20,21,24)		chebi:36054		lincs	LSM-32367;	;formula	C18H19FN2O2S
chebi:38851				perfluorodecane		perfluorodecane	docosafluorodecane	538.07190	BPHQIXJDBIHMLT-UHFFFAOYSA-N	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	InChI=1S/C10F22/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)32	C10F22				beilstein	1810507;	;cas	307-45-9;	;formula	C10F22
chebi:59918				acyl monophosphate(2-)		122.98150	acyl monophosphate dianion	[O-]P([O-])(=O)OC([*])=O	CO5PR	an acyl phosphate				formula	CO5PR
chebi:82919				beta-D-glucosyl-(1<->1')-N-acylsphinganine		C25H48NO8R	N-acyl-beta-D-glucosyl-(1<->1')-sphinganine	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	beta-D-glucosyl-(1<->1')-dihydroceramide	GlcCer(d18:0)		chebi:83264	chebi:82918		pmid	20671299;	;formula	C25H48NO8R
chebi:95071				3-[2-butyl-1-[2-(diethylamino)ethyl]-5-benzimidazolyl]-N-hydroxy-2-propenamide		InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)	358.479	CCCCC1=NC2=C(N1CCN(CC)CC)C=CC(=C2)C=CC(=O)NO	C20H30N4O2	JHDKZFFAIZKUCU-UHFFFAOYSA-N				lincs	LSM-6322;	;formula	C20H30N4O2
chebi:110926				4-(dimethylamino)-N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C	InChI=1S/C29H50N4O5/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-28(35)12-10-15-31(4)5)13-14-26(25)38-23(3)11-8-9-16-37-27(21)19-32(6)7/h13-14,17,21-23,27,34H,8-12,15-16,18-20H2,1-7H3,(H,30,35)/t21-,22-,23-,27-/m1/s1	C29H50N4O5	534.732	LTGDTYHJVMKPBL-DVAKJLRASA-N		chebi:24995		lincs	LSM-22370;	;formula	C29H50N4O5
chebi:2481				adenosylcobinamide phosphate		C58H85CoN16O14P	Adenosyl cobinamide phosphate	MQCMBMUJJHSGIF-QMUWONGRSA-M	InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1	1320.30130	C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP(O)(O)=O		chebi:22260		kegg	C06509;	;formula	C58H85CoN16O14P
chebi:32569				mycaminose		C8H17NO4	3,6-Dideoxy-3-(dimethylamino)-D-glucose	InChI=1S/C8H17NO4/c1-5(11)8(13)7(9(2)3)6(12)4-10/h4-8,11-13H,1-3H3/t5-,6+,7-,8-/m1/s1	IJUPCLYLISRDRA-ULAWRXDQSA-N	191.22492	Mycaminose	3,6-dideoxy-3-dimethylamino-D-glucose	[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(N(C)C)[C@@]([H])(O)C=O				cas	519-21-1;	;beilstein	1707593;	;formula	C8H17NO4
chebi:47800				anthracenamine		C14H11N	anthracenamine		chebi:50471		cas	62813-37-0;	;formula	C14H11N
chebi:94698				N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-3-oxolanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-2-butenamide		InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/t16-/m0/s1	485.939	ULXXDDBFHOBEHA-INIZCTEOSA-N	C24H25ClFN5O3	CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)O[C@H]4CCOC4				lincs	LSM-5742;	;formula	C24H25ClFN5O3
chebi:106805				1-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		598.750	InChI=1S/C33H47FN4O5/c1-22-18-38(23(2)21-39)32(40)29-17-28(36-33(41)35-27-12-10-26(34)11-13-27)14-15-30(29)43-24(3)7-5-6-16-42-31(22)20-37(4)19-25-8-9-25/h10-15,17,22-25,31,39H,5-9,16,18-21H2,1-4H3,(H2,35,36,41)/t22-,23-,24-,31+/m1/s1	STYUMYTXFXXJJW-QJWQVSSASA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CC4	C33H47FN4O5		chebi:24995		lincs	LSM-18160;	;formula	C33H47FN4O5
chebi:121819				5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione		224.238	C1=CSC(=C1)CC2C(=O)NC(=O)NC2=O	HXPAYMYIOOYMRG-UHFFFAOYSA-N	C9H8N2O3S	InChI=1S/C9H8N2O3S/c12-7-6(4-5-2-1-3-15-5)8(13)11-9(14)10-7/h1-3,6H,4H2,(H2,10,11,12,13,14)				lincs	LSM-33262;	;formula	C9H8N2O3S
chebi:51135				poly(acrylamide) macromolecule		poly(acrylamide)	PAM	acrylamide polymer	(C3H5NO)n	polyacrylamide	Polyakrylamid	poly(1-carbamoylethylene)	acrylamide homopolymer	PAAm	71.07794	Polyacrylamid	poly(2-propenamide)				cas	9003-05-8;	;beilstein	8193252;	;pmid	18669916;	;formula	(C3H5NO)n
chebi:120161				2-[(2R,3S,6R)-3-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-chlorophenyl)methyl]acetamide		C1OC2=C(O1)C=C(C=C2)NC(=O)N[C@H]3C=C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl	BPRQWUDNJJKTKY-WFXMLNOXSA-N	InChI=1S/C23H24ClN3O6/c24-15-3-1-14(2-4-15)11-25-22(29)10-17-6-7-18(21(12-28)33-17)27-23(30)26-16-5-8-19-20(9-16)32-13-31-19/h1-9,17-18,21,28H,10-13H2,(H,25,29)(H2,26,27,30)/t17-,18-,21-/m0/s1	C23H24ClN3O6	473.907				lincs	LSM-31604;	;formula	C23H24ClN3O6
chebi:70483				(S)-1'-methylhexyl caffeate		C16H22O4	278.34350	InChI=1S/C16H22O4/c1-3-4-5-6-12(2)20-16(19)10-8-13-7-9-14(17)15(18)11-13/h7-12,17-18H,3-6H2,1-2H3/b10-8+/t12-/m0/s1	CCCCC[C@H](C)OC(=O)\\C=C\\c1ccc(O)c(O)c1	(2S)-heptan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	NCSRSZJMEGATGP-OANVXVOSSA-N		chebi:65331		pmid	20954722;	;formula	C16H22O4;	;reaxys	21092026
chebi:2982				Baileyin		PRFWDFBVAWMKOR-BBWOBEDSSA-N	264.317	C15H20O4	InChI=1S/C15H20O4/c1-8-4-10(16)7-15(3)13(19-15)6-11-9(2)14(17)18-12(11)5-8/h4,10-13,16H,2,5-7H2,1,3H3/b8-4-/t10-,11-,12+,13-,15-/m1/s1	C\\C1=C\\[C@@H](O)C[C@@]2(C)O[C@@H]2C[C@H]2[C@H](C1)OC(=O)C2=C	Baileyin		chebi:37581		cas	27875-37-2;	;kegg	C09349;	;knapsack	C00003224;	;formula	C15H20O4
chebi:117836				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C31H45N3O7S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C	InChI=1S/C31H45N3O7S/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)41-24(3)11-9-10-16-40-29(22)20-33(4)42(5,38)39/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23+,24+,29-/m0/s1	XPIAMQJKSFNCJS-SEAFADMZSA-N	603.772		chebi:24995		lincs	LSM-29285;	;formula	C31H45N3O7S
chebi:115126				1-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	CIVNAWRIQAGZDO-YTZAWJCFSA-N	InChI=1S/C26H34N4O5/c1-17-14-30(19(3)31)18(2)16-35-23-12-11-21(28-26(33)27-20-9-7-6-8-10-20)13-22(23)25(32)29(4)15-24(17)34-5/h6-13,17-18,24H,14-16H2,1-5H3,(H2,27,28,33)/t17-,18+,24+/m1/s1	482.573	C26H34N4O5		chebi:24995		lincs	LSM-26587;	;formula	C26H34N4O5
chebi:88394				DG(18:1(11Z)/20:1(11Z)/0:0)		Diacylglycerol(18:1/20:1)	Diacylglycerol	1-Vaccenoyl-2-eicosenoyl-sn-glycerol	Diglyceride	Diacylglycerol(18:1w7/20:1w9)	DAG(38:2)	C41H76O5	InChI=1S/C41H76O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16-17,19,39,42H,3-13,15,18,20-38H2,1-2H3/b16-14-,19-17-/t39-/m0/s1	DAG(18:1w7/20:1w9)	DG(18:1w7/20:1w9)	(2S)-1-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (11Z)-icos-11-enoate	DAG(18:1/20:1)	DG(18:1n7/20:1n9)	649.041	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])O	ZAHZGYVUBKGHCK-PAGAYGOASA-N	Diacylglycerol(38:2)	DG(18:1/20:1)	DG(38:2)	Diacylglycerol(18:1n7/20:1n9)	DAG(18:1n7/20:1n9)		chebi:18035		hmdb	HMDB07195;	;pmid	20671299;	;formula	C41H76O5
chebi:59788				diphenylpyraline		4-(benzhydryloxy)-N-methylpiperidine	4-(benzhydryloxy)-1-methylpiperidine	OWQUZNMMYNAXSL-UHFFFAOYSA-N	InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3	281.39200	1-methyl-4-piperidyl benzhydryl ether	diphenylpyraline	4-(diphenylmethoxy)-1-methylpiperidine	diphenylpyralinum	CN1CCC(CC1)OC(c1ccccc1)c1ccccc1	1-methyl-4-hydroxypiperidine benzhydryl ether	diphenylpyralamine	difenilpiralina	C19H23NO		chebi:32876		wikipedia	Diphenylpyraline;	;beilstein	245467;	;lincs	LSM-5385;	;kegg	D07862;	;hmdb	HMDB15277;	;formula	C19H23NO;	;patent	US2479843;	;cas	147-20-6;	;drugbank	DB01146;	;pmid	14039	22445882	15627433;	;reaxys	245467
chebi:129900				[(8R,9R,10S)-6-(4-oxanylmethyl)-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		421.576	RJZMBPWJQGQEHM-JIMJEQGWSA-N	C1CCN2[C@@H](CN(C1)CC3CCOCC3)[C@H]([C@H]2CO)C4=CC=C(C=C4)C5=CN=CC=C5	InChI=1S/C26H35N3O2/c30-19-25-26(22-7-5-21(6-8-22)23-4-3-11-27-16-23)24-18-28(12-1-2-13-29(24)25)17-20-9-14-31-15-10-20/h3-8,11,16,20,24-26,30H,1-2,9-10,12-15,17-19H2/t24-,25+,26+/m0/s1	C26H35N3O2				lincs	LSM-41451;	;formula	C26H35N3O2
chebi:6419				Leucyl-leucyl-norleucine		YBCFQECBCPDLII-NFOMZHRRSA-N	InChI=1S/C18H35N3O4/c1-6-7-8-14(18(24)25)20-17(23)15(10-12(4)5)21-16(22)13(19)9-11(2)3/h11-15H,6-10,19H2,1-5H3,(H,20,23)(H,21,22)(H,24,25)/t13-,14?,15?/m0/s1	CCCCC(NC(=O)C(CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(O)=O	C18H35N3O4	Leucyl-leucyl-norleucine	357.489		chebi:16670		kegg	C11328;	;formula	C18H35N3O4
chebi:109927				N-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		C23H34N2O6S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO	GOVSZGQIERTMRS-CSODHUTKSA-N	466.593	InChI=1S/C23H34N2O6S/c1-16-12-25(17(2)14-26)32(28,29)22-10-9-19(18-7-5-6-8-18)11-20(22)31-21(16)13-24(3)23(27)15-30-4/h7,9-11,16-17,21,26H,5-6,8,12-15H2,1-4H3/t16-,17+,21+/m0/s1		chebi:35618		lincs	LSM-21354;	;formula	C23H34N2O6S
chebi:105920				4-hydroxy-6-propan-2-ylpyrano[3,2-c]quinoline-2,5-dione		InChI=1S/C15H13NO4/c1-8(2)16-10-6-4-3-5-9(10)14-13(15(16)19)11(17)7-12(18)20-14/h3-8,17H,1-2H3	C15H13NO4	PBBMHDQZZBVLCA-UHFFFAOYSA-N	271.269	CC(C)N1C2=CC=CC=C2C3=C(C1=O)C(=CC(=O)O3)O				lincs	LSM-17281;	;formula	C15H13NO4
chebi:93845				2-phenyl-3,5-dihydro-2H-1,5-benzothiazepine-4-thione		InChI=1S/C15H13NS2/c17-15-10-14(11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)16-15/h1-9,14H,10H2,(H,16,17)	C1C(SC2=CC=CC=C2NC1=S)C3=CC=CC=C3	C15H13NS2	FQEWVXXAJZVQAC-UHFFFAOYSA-N	271.403				lincs	LSM-4400;	;formula	C15H13NS2
chebi:104459				N-[(4S,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C28H37N3O4/c1-19-15-31(16-21-10-11-21)20(2)18-35-25-13-12-23(29-27(32)22-8-6-5-7-9-22)14-24(25)28(33)30(3)17-26(19)34-4/h5-9,12-14,19-21,26H,10-11,15-18H2,1-4H3,(H,29,32)/t19-,20-,26-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	479.612	C28H37N3O4	WREZSNUYDZQHHD-DYLHXGEVSA-N		chebi:24995		lincs	LSM-15823;	;formula	C28H37N3O4
chebi:69664				Ligraminol B		C28H38O14	COc1cc(cc(OC)c1O)[C@@H]1O[C@H]([C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1CO)c1cc(OC)c(O)c(OC)c1	598.59290	(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R)-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol	InChI=1S/C28H38O14/c1-36-16-5-12(6-17(37-2)21(16)31)26-14(9-29)15(11-40-28-25(35)24(34)23(33)20(10-30)41-28)27(42-26)13-7-18(38-3)22(32)19(8-13)39-4/h5-8,14-15,20,23-35H,9-11H2,1-4H3/t14-,15-,20-,23-,24+,25-,26+,27+,28-/m1/s1	FHFLZYGQOCDSKY-FCEOPEINSA-N				pmid	21936523;	;formula	C28H38O14
chebi:84528				2-methoxy-6-all-trans-heptaprenylhydroquinonel		all-trans-2-heptaprenyl-6-methoxyhydroquinone	InChI=1S/C42H64O3/c1-32(2)16-10-17-33(3)18-11-19-34(4)20-12-21-35(5)22-13-23-36(6)24-14-25-37(7)26-15-27-38(8)28-29-39-30-40(43)31-41(45-9)42(39)44/h16,18,20,22,24,26,28,30-31,43-44H,10-15,17,19,21,23,25,27,29H2,1-9H3/b33-18+,34-20+,35-22+,36-24+,37-26+,38-28+	616.95580	6-heptaprenyl-2-methoxy-1,4-benzoquinol	2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-6-methoxybenzene-1,4-diol	COc1cc(O)cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O	WEGXYVFDOLUULO-TUUMQRACSA-N	2-methoxy-6-all-trans-heptaprenyl-1,4-benzoquinol	C42H64O3		chebi:84166		metacyc	CPD-9858;	;formula	C42H64O3
chebi:2850				Arteglasin A		C17H20O5	IJNUSISHBLGZMG-JMZZHWKLSA-N	InChI=1S/C17H20O5/c1-7-5-11(20-9(3)18)13-8(2)16(19)21-15(13)14-10(7)6-12-17(14,4)22-12/h11-15H,2,5-6H2,1,3-4H3/t11-,12+,13+,14-,15-,17+/m0/s1	CC(=O)O[C@H]1CC(C)=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	Arteglasin A	304.338		chebi:37667		cas	33204-39-6;	;kegg	C09303;	;knapsack	C00003219;	;formula	C17H20O5
chebi:76355				4'-(chloroacetyl)acetanilide		N-[4-(chloroacetyl)phenyl]acetamide	4-acetylaminophenacyl chloride	p-(2-chloroacetyl)acetanilide	N-[4-(2-chloroacetyl)phenyl]acetamide	1-acetamido-4-chloroacetylbenzene	211.64500	InChI=1S/C10H10ClNO2/c1-7(13)12-9-4-2-8(3-5-9)10(14)6-11/h2-5H,6H2,1H3,(H,12,13)	4'-chloroacetyl(acetanilide)	p-chloroacetylacetanilide	1-acetylamino-4-chloroacetylbenzene	2-chloro-1-(4-acetamidophenyl)ethanone	p-(acetylamino)phenacyl chloride	CC(=O)Nc1ccc(cc1)C(=O)CCl	C10H10ClNO2	4-acetaminophenacyl chloride	VMMDOCYDNRLESP-UHFFFAOYSA-N	4'-(chloroacetyl)acetanilide	p-acetamidophenacyl chloride		chebi:76224	chebi:51841	chebi:22160		cas	140-49-8;	;reaxys	2724140;	;formula	C10H10ClNO2;	;pmid	12799687
chebi:127660				[(2R,3R)-6-(benzenesulfonyl)-1-(cyclopentylmethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol		C1CCC(C1)CN2[C@H]([C@H](C23CN(C3)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5)CO	426.574	BSIGSQJJGCVKJX-XZOQPEGZSA-N	C24H30N2O3S	InChI=1S/C24H30N2O3S/c27-16-22-23(20-11-3-1-4-12-20)24(26(22)15-19-9-7-8-10-19)17-25(18-24)30(28,29)21-13-5-2-6-14-21/h1-6,11-14,19,22-23,27H,7-10,15-18H2/t22-,23+/m0/s1				lincs	LSM-39217;	;formula	C24H30N2O3S
chebi:100243				1-[(2S,3S,6R)-6-[2-[[(2,5-difluoroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(4-methoxyphenyl)urea		CXRYDROHJOKZNG-SLYNCCJLSA-N	C23H28F2N4O5	478.490	InChI=1S/C23H28F2N4O5/c1-33-16-5-3-15(4-6-16)27-23(32)28-19-9-7-17(34-21(19)13-30)10-11-26-22(31)29-20-12-14(24)2-8-18(20)25/h2-6,8,12,17,19,21,30H,7,9-11,13H2,1H3,(H2,26,29,31)(H2,27,28,32)/t17-,19+,21-/m1/s1	COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)NC3=C(C=CC(=C3)F)F				lincs	LSM-11619;	;formula	C23H28F2N4O5
chebi:112675				4-[(4-fluorophenyl)hydrazinylidene]pyrazole-3,5-diamine		HEXGYJPHYGRRER-UHFFFAOYSA-N	C9H9FN6	InChI=1S/C9H9FN6/c10-5-1-3-6(4-2-5)13-14-7-8(11)15-16-9(7)12/h1-4,13H,(H4,11,12,14,15,16)	C1=CC(=CC=C1NN=C2C(=NN=C2N)N)F	220.207				lincs	LSM-24085;	;formula	C9H9FN6
chebi:72627				15-HEPE		WLKCSMCLEKGITB-XWJJKCKWSA-N	C20H30O3	318.451	C(\\CC)=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O	InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+	(+-)-15-hydroxy-5Z,8Z,11Z,13E,17Z-eicosapentaenoic acid	(5Z,8Z,11Z,13E,17Z)-15-hydroxyeicosa-5,8,11,13,17-pentaenoic acid	(+-)-15-HEPE	(5Z,8Z,11Z,13E,17Z)-15-hydroxyicosa-5,8,11,13,17-pentaenoic acid		chebi:72799		hmdb	HMDB10209;	;formula	C20H30O3;	;lipid_maps_instance	LMFA03070032
chebi:130163				1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C36H38F3N5O5	RLXZBURZGJBDKR-MEYXWREJSA-N	InChI=1S/C36H38F3N5O5/c1-22-19-44(23(2)21-45)33(46)18-25-17-28(40-34(47)42-30-10-6-8-24-7-4-5-9-29(24)30)15-16-31(25)49-32(22)20-43(3)35(48)41-27-13-11-26(12-14-27)36(37,38)39/h4-17,22-23,32,45H,18-21H2,1-3H3,(H,41,48)(H2,40,42,47)/t22-,23+,32-/m1/s1	677.714	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)C(=O)NC5=CC=C(C=C5)C(F)(F)F)[C@@H](C)CO				lincs	LSM-41713;	;formula	C36H38F3N5O5
chebi:77619				1,3-dipalmitoylglycerol		CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC	2-Hydroxypropane-1,3-diyl dipalmitate	DAG(16:0/0:0/16:0)	DG(32:0)	C35H68O5	2-hydroxypropane-1,3-diyl dihexadecanoate	InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-31-33(36)32-40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3	Glyceryl 1,3-dipalmitate	DAG(32:0)	568.91140	1,3-di(hexadecanoyloxy)-2-propanol	1,3-dipalmitin	Diacylglycerol(16:0/0:0/16:0)	DG(16:0/0:0/16:0)	GFAZGHREJPXDMH-UHFFFAOYSA-N	Diacylglycerol(32:0)	1,3-dihexadecanoylglycerol		chebi:47777	chebi:15756		cas	502-52-3;	;hmdb	HMDB56009;	;pmid	9442064;	;formula	C35H68O5;	;reaxys	1809772
chebi:35687				butan-2-ol		methylethylcarbinol	s-Butylalkohol	butan-2-ol	sec-butanol	InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3	BTANRVKWQNVYAZ-UHFFFAOYSA-N	CCC(C)O	s-butyl alcohol	1-methylpropyl alcohol	C4H10O	74.12160	butanol-2	sec-butyl alcohol	2-hydroxybutane	2-butyl alcohol	2-butanol	1-methyl-1-propanol		chebi:35681		wikipedia	2-butanol;	;beilstein	773649;	;hmdb	HMDB11469;	;formula	C4H10O;	;gmelin	1686;	;cas	78-92-2;	;drugbank	DB02606;	;reaxys	773649;	;metacyc	CPD-326;	;pmid	24078128	18214490
chebi:129088				N-[[(2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxy-N-propan-2-ylacetamide		MGAORVRFBDAGHY-MQSCRBSSSA-N	C23H34N2O3	CC(C)N(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CCCCC3)C(=O)COC	386.529	InChI=1S/C23H34N2O3/c1-16(2)25(22(27)15-28-3)13-20-23(21(14-26)24-20)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h7,9-12,16,20-21,23-24,26H,4-6,8,13-15H2,1-3H3/t20-,21-,23-/m1/s1				lincs	LSM-40640;	;formula	C23H34N2O3
chebi:99804				LSM-11183		593.711	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)C5=CC=CC=C5N2C)[C@@H](C)CO	PCQGWFREXHAZIT-RXYILKCJSA-N	C32H36FN3O5S	InChI=1S/C32H36FN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(25-13-7-9-15-27(25)35(31)4)24-12-6-5-11-23(24)20-41-28(21)18-34(3)42(39,40)29-16-10-8-14-26(29)33/h5-16,21-22,28,37H,17-20H2,1-4H3/t21-,22-,28+/m0/s1		chebi:46867		lincs	LSM-11183;	;formula	C32H36FN3O5S
chebi:52608				2-hydroxy-N'-propionylbenzohydrazide		208.21390	CCC(=O)NNC(=O)c1ccccc1O	2-hydroxy-N'-propanoylbenzohydrazide	N-propionylsalicylhydrazide	H3pshz	InChI=1S/C10H12N2O3/c1-2-9(14)11-12-10(15)7-5-3-4-6-8(7)13/h3-6,13H,2H2,1H3,(H,11,14)(H,12,15)	C10H12N2O3	N-propionylsalicylhydrazidate	DXTBBELJZACUHY-UHFFFAOYSA-N	N-propionylsalicylhydrazine		chebi:35363		beilstein	9196446;	;formula	C10H12N2O3
chebi:45976				(4S)-2-\{(R)-carboxy-[(2-thien-2-ylacetyl)amino]methyl\}-5-methylene-5,6-dihydro-4H-1,3-thiazine-4-carboxylic acid		2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID	VBBNCGUNWSPHOY-QWRGUYRKSA-N	InChI=1S/C14H14N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,10-11H,1,5-6H2,(H,15,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1	(4S)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}-5-methylidene-5,6-dihydro-4H-1,3-thiazine-4-carboxylic acid	354.40344	[H]OC(=O)[C@@]1([H])N=C(SC([H])([H])C1=C([H])[H])[C@]([H])(N([H])C(=O)C([H])([H])c1sc([H])c([H])c1[H])C(=O)O[H]	C14H14N2O5S2		chebi:46978		pdbechem	THN;	;formula	C14H14N2O5S2
chebi:88854				(E)-4-Methyl-2-heptene		SVGLFIBXFVQUQY-GQCTYLIASA-N	C/C(=C(/C(C)CCC)\\[H])/[H]	InChI=1S/C8H16/c1-4-6-8(3)7-5-2/h4,6,8H,5,7H2,1-3H3/b6-4+	(2E)-4-methylhept-2-ene	112.213	C8H16	(e)-4-Methyl-2-heptene				hmdb	HMDB61910;	;pmid	24421258	14604362	17602534	24551506	24116177	19325810	22128211	15535727	18612520;	;formula	C8H16
chebi:129561				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	C30H36F3N5O5	InChI=1S/C30H36F3N5O5/c1-17-13-38(18(2)16-39)28(40)24-12-23(34-29(41)35-27-19(3)36-43-20(27)4)10-11-25(24)42-26(17)15-37(5)14-21-6-8-22(9-7-21)30(31,32)33/h6-12,17-18,26,39H,13-16H2,1-5H3,(H2,34,35,41)/t17-,18-,26-/m0/s1	603.634	SUHQAMSFJCSMJM-XWXLMPLOSA-N				lincs	LSM-41112;	;formula	C30H36F3N5O5
chebi:110931				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C29H41N3O5	AOLQWFIMADKXQA-HCUOBIAZSA-N	InChI=1S/C29H41N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,33H,8-10,15,17-19H2,1-4H3,(H,31,34)/t20-,21-,22+,27+/m0/s1	511.654	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-22375;	;formula	C29H41N3O5
chebi:32044				Prednisolone sodium succinate (TN)		InChI=1S/C25H32O8.Na/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30);/q;-1/p-1/t16-,17-,18-,22+,23-,24-,25-;/m0./s1	482.500	C25H31O8.Na	[Na-].C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC([O-])=O	QZMMRXNCFBSYAN-CODXZCKSSA-M	Prednisolone sodium succinate (TN)				cas	1715-33-9;	;kegg	C12666	D01239;	;formula	C25H31O8.Na
chebi:115444				N-[(4R,7R,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C23H33N3O5/c1-14-11-26(22(28)17-6-7-17)15(2)13-31-20-9-8-18(24-16(3)27)10-19(20)23(29)25(4)12-21(14)30-5/h8-10,14-15,17,21H,6-7,11-13H2,1-5H3,(H,24,27)/t14-,15-,21-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CC3	431.526	C23H33N3O5	OTZAREIZRHIYQA-VTJXTGGHSA-N		chebi:24995		lincs	LSM-26901;	;formula	C23H33N3O5
chebi:59314				alpha-D-Galp-(1->4)-beta-D-Galp		C12H22O11	4-O-alpha-D-galactopyranosyl-beta-D-galactopyranose	alpha-Gal-(1->4)-beta-Gal	OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	GUBGYTABKSRVRQ-IBLCYFAMSA-N	alpha-D-galactosyl-(1->4)-beta-D-galactose	alpha-Gal-(1->4)-Gal	alphaGal(1->4)betaGal	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1	alpha-D-Gal-(1->4)-beta-D-Gal	342.29650	alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranose	alpha-Galp-(1->4)-beta-Galp	alpha-D-galactosyl-(1-4)-beta-D-galactose	Galalphal-4Galbeta		chebi:546808		beilstein	4845050;	;pmid	8154046	3416320	10023770	7521740	16966407;	;formula	C12H22O11;	;reaxys	4845050
chebi:31041				1,8-Dihydroxy-3-methylnaphthalene		1,8-Dihydroxy-3-methylnaphthalene	174.196	Cc1cc(O)c2c(O)cccc2c1	C11H10O2	InChI=1S/C11H10O2/c1-7-5-8-3-2-4-9(12)11(8)10(13)6-7/h2-6,12-13H,1H3	MXAXVWCKFBLVSU-UHFFFAOYSA-N				kegg	C12344;	;formula	C11H10O2
chebi:50109				3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate		InChI=1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1	C24H42O7S	474.65208	Petromyzonol 24-sulfate	[H][C@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCOS(O)(=O)=O	BKZKSSHAWFCVDU-JLIFGLSWSA-N	5alpha-Cholan-3alpha,7alpha,12alpha-triol 24-sulfate	3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl hydrogen sulfate		chebi:16158		beilstein	9677191;	;kegg	C16259;	;formula	C24H42O7S
chebi:28305		chebi:19735	chebi:1246		2-Oxoacid oxime		2-Oxoacid oxime	88.042	O\\N=C(/[*])C(O)=O	C3H3NO3R2	2-oxoacid oxime		chebi:22307		kegg	C05718;	;formula	C3H3NO3R2
chebi:91768				6-chloro-1,1-dioxo-3-[(prop-2-enylthio)methyl]-3,4-dihydro-2H-1$l^\{6\},2,4-benzothiadiazine-7-sulfonamide		C11H14ClN3O4S3	C=CCSCC1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl	InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)	VGLGVJVUHYTIIU-UHFFFAOYSA-N	383.898				lincs	LSM-1654;	;formula	C11H14ClN3O4S3
chebi:72568				MTIC		NSC-407347	InChI=1S/C5H8N6O/c1-7-11-10-5-3(4(6)12)8-2-9-5/h2H,1H3,(H2,6,12)(H,7,10)(H,8,9)	NSC 407347	MVBPAIHFZZKRGD-UHFFFAOYSA-N	5-(3-methyl-1-triazeno)imidazole-4-carboxamide	168.15660	5-(3-monomethyl-1-triazeno)imidazole-4-carboxamide	5-monomethyltriazenoimidazole-4-carboxamide	CNN=Nc1[nH]cnc1C(N)=O	C5H8N6O	5-(3-methyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide		chebi:72573	chebi:29347		cas	3413-72-7;	;kegg	C16250;	;pmid	15818507	10698531	985584	9448080	2831926	1168474;	;formula	C5H8N6O;	;reaxys	5004903	11627787	6395897
chebi:28167		chebi:26475	chebi:8699		quercetin 3,4',7-trissulfate		C15H10O16S3	542.42830	InChI=1S/C15H10O16S3/c16-8-3-6(1-2-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)	5-hydroxy-2-[3-hydroxy-4-(sulfooxy)phenyl]-4-oxo-4H-chromene-3,7-diyl bis(hydrogen sulfate)	OHGDJKUWKHBWFH-UHFFFAOYSA-N	Oc1cc(ccc1OS(O)(=O)=O)-c1oc2cc(OS(O)(=O)=O)cc(O)c2c(=O)c1OS(O)(=O)=O	Quercetin 3,4',7-trissulfate		chebi:26483		kegg	C03898;	;knapsack	C00004963;	;metacyc	CPD-10893;	;formula	C15H10O16S3;	;reaxys	6761534
chebi:98350				N-[(2R,3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-fluorobenzamide		AKLLRXAVVXEIMF-ILXRZTDVSA-N	336.359	CN(C)C(=O)C[C@H]1C=C[C@@H]([C@@H](O1)CO)NC(=O)C2=CC=C(C=C2)F	InChI=1S/C17H21FN2O4/c1-20(2)16(22)9-13-7-8-14(15(10-21)24-13)19-17(23)11-3-5-12(18)6-4-11/h3-8,13-15,21H,9-10H2,1-2H3,(H,19,23)/t13-,14+,15+/m1/s1	C17H21FN2O4				lincs	LSM-9729;	;formula	C17H21FN2O4
chebi:96541				2-cyclopropyl-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		InChI=1S/C29H35N3O5/c1-19-16-32(20(2)18-33)29(35)25-13-23(8-5-21-9-11-24(36-4)12-10-21)15-30-28(25)37-26(19)17-31(3)27(34)14-22-6-7-22/h9-13,15,19-20,22,26,33H,6-7,14,16-18H2,1-4H3/t19-,20+,26-/m1/s1	DPWYORMJDFEMPA-BVFVYWQFSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)CC4CC4)[C@@H](C)CO	505.606	C29H35N3O5		chebi:51683		lincs	LSM-7920;	;formula	C29H35N3O5
chebi:45560				sucrose octasulfate		[H]OS(=O)(=O)OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@@]2(O[C@]([H])(C([H])([H])OS(=O)(=O)O[H])[C@@]([H])(OS(=O)(=O)O[H])[C@]2([H])OS(=O)(=O)O[H])C([H])([H])OS(=O)(=O)O[H])[C@]([H])(OS(=O)(=O)O[H])[C@@]([H])(OS(=O)(=O)O[H])[C@]1([H])OS(=O)(=O)O[H]	1,3,4,6-tetra-O-sulfo-beta-D-fructofuranosyl 2,3,4,6-tetra-O-sulfo-alpha-D-glucopyranoside	982.81008	C12H22O35S8	SUCROSE OCTASULFATE	WEPNHBQBLCNOBB-UGDNZRGBSA-N	InChI=1S/C12H22O35S8/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1		chebi:37909		pdbechem	SCR;	;formula	C12H22O35S8
chebi:61192				buclizine(2+)		435.04400	C28H35ClN2	CC(C)(C)c1ccc(C[NH+]2CC[NH+](CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1	MOYGZHXDRJNJEP-UHFFFAOYSA-P	InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3/p+2	1-(4-tert-butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazinediium				formula	C28H35ClN2
chebi:112273				N-[5-[2-(4-morpholinyl)ethyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide		C15H24N4O2S	C1CCC(CC1)C(=O)NC2=NN=C(S2)CCN3CCOCC3	PYPJIIUVKAJBGL-UHFFFAOYSA-N	InChI=1S/C15H24N4O2S/c20-14(12-4-2-1-3-5-12)16-15-18-17-13(22-15)6-7-19-8-10-21-11-9-19/h12H,1-11H2,(H,16,18,20)	324.443				lincs	LSM-23685;	;formula	C15H24N4O2S
chebi:119507				N-[[(4S,5S)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide		OOYLJRYZMKTJGR-UXWDXCIHSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@@H](C)CO	538.700	C30H38N2O5S	InChI=1S/C30H38N2O5S/c1-22-19-32(23(2)21-33)38(35,36)29-16-15-26(14-13-24-9-7-8-10-24)17-27(29)37-28(22)20-31(3)30(34)18-25-11-5-4-6-12-25/h4-6,11-12,15-17,22-24,28,33H,7-10,18-21H2,1-3H3/t22-,23-,28+/m0/s1		chebi:22160		lincs	LSM-30954;	;formula	C30H38N2O5S
chebi:47083		chebi:47081	chebi:30398	chebi:34271		2-chlorophenol		128.55600	o-chlorophenol	ISPYQTSUDJAMAB-UHFFFAOYSA-N	C6H5ClO	Oc1ccccc1Cl	InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H	2-Chlorophenol	2-CHLOROPHENOL	2-chlorophenol	2-Chloro-1-hydroxybenzene		chebi:53291	chebi:38857		beilstein	1905114;	;pdbechem	2CH;	;kegg	C14219;	;formula	128.55600	C6H5ClO;	;gmelin	2999;	;cas	95-57-8;	;drugbank	DB03110
chebi:28913		chebi:18539	chebi:6399		(2E)-hexenal		beta-propyl acrolein	2-trans-hexenal	Leaf aldehyde	98.143	(E)-2-Hexenal	3-Propylacrolein	beta-propylacrolein	InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+	MBDOYVRWFFCFHM-SNAWJCMRSA-N	trans-2-hexenal	C(\\CCC)=C/C=O	(E)-hex-2-enal	2-Hexenal, (2E)-	(2E)-hexenal	C6H10O	(2E)-hex-2-enal	(E)-2-hexenal		chebi:19591		cas	6728-26-3;	;kegg	C08497;	;formula	C6H10O;	;agr	IND500593635;	;pmid	27414986	27434044	25842326	22417509	22420267	26475511	27129773	26170398	23865451	22177713	22978292	26711914	23047086	21548650	27031425;	;reaxys	1699684
chebi:113167				N-(4-acetylphenyl)-2-[[1-(3,5-dimethoxyphenyl)-5-tetrazolyl]thio]acetamide		413.452	CC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=NN2C3=CC(=CC(=C3)OC)OC	InChI=1S/C19H19N5O4S/c1-12(25)13-4-6-14(7-5-13)20-18(26)11-29-19-21-22-23-24(19)15-8-16(27-2)10-17(9-15)28-3/h4-10H,11H2,1-3H3,(H,20,26)	C19H19N5O4S	FDHIYGUPIPFKIF-UHFFFAOYSA-N		chebi:76224		lincs	LSM-24578;	;formula	C19H19N5O4S
chebi:115145				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		FNRFWBTYLPGHMZ-QYWGDWMGSA-N	CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@@H]1C)C)OC)C	C24H35N3O5	445.553	InChI=1S/C24H35N3O5/c1-6-22(28)27-12-15(2)21(31-5)13-26(4)24(30)19-11-18(25-23(29)17-7-8-17)9-10-20(19)32-14-16(27)3/h9-11,15-17,21H,6-8,12-14H2,1-5H3,(H,25,29)/t15-,16-,21-/m0/s1		chebi:24995		lincs	LSM-26606;	;formula	C24H35N3O5
chebi:67675				Adenolin C		C23H34O8	438.51130	GBMIWIKPOUJCQG-CRDFGLHPSA-N	InChI=1S/C23H34O8/c1-12(24)30-10-20(2)5-4-6-21-11-31-23(28,19(27)17(20)21)22-8-13(7-15(25)16(21)22)14(9-29-3)18(22)26/h13-17,19,25,27-28H,4-11H2,1-3H3/t13-,14+,15+,16-,17+,19-,20-,21+,22-,23+/m0/s1	[H][C@]12C[C@@H](O)[C@@]3([H])[C@]45CCC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)[C@@H]2COC				pmid	21534539;	;formula	C23H34O8
chebi:34467				6-chloro-3,5-diaminopyrazine-3-carboxamide		CDPC	AZRZBCASYOBNKQ-UHFFFAOYSA-N	C8H12ClN7O	InChI=1S/C8H12ClN7O/c1-16(2)8(12)15-7(17)3-5(10)14-6(11)4(9)13-3/h1-2H3,(H4,10,11,14)(H2,12,15,17)	6-Chloro-3,5-diaminopyrazine-3-carboxamide	257.680	CN(C)C(=N)NC(=O)c1nc(Cl)c(N)nc1N				cas	1144-27-0;	;kegg	C13753;	;formula	C8H12ClN7O
chebi:79214				alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide(2-)		C38H59N3O29R2	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(C)=O)(O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]3CO)[C@@H]2O)C([O-])=O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O	alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide		chebi:79346		pmid	8631981;	;formula	C38H59N3O29R2
chebi:31189				Allylestrenol		Allylestrenol	ATXHVCQZZJYMCF-XUDSTZEESA-N	C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)CC=C	300.479	C21H32O	InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1				cas	432-60-0;	;kegg	D01374	C12811;	;formula	C21H32O
chebi:103932				(4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O5-[3-(4,4-diphenyl-1-piperidinyl)propyl] ester O3-methyl ester		C36H39N3O6	SVJMLYUFVDMUHP-MGBGTMOVSA-N	CC1=C([C@H](C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC	609.713	InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3/t33-/m1/s1				lincs	LSM-15285;	;formula	C36H39N3O6
chebi:96672				N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		498.576	InChI=1S/C25H34N6O5/c1-17-12-31(18(2)15-32)25(34)21-8-19(20-9-26-16-27-10-20)11-28-24(21)36-22(17)13-29(3)23(33)14-30-4-6-35-7-5-30/h8-11,16-18,22,32H,4-7,12-15H2,1-3H3/t17-,18-,22-/m1/s1	KCOGFDLBSVUITM-JBYIUTFZSA-N	C25H34N6O5	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@@H]1CN(C)C(=O)CN4CCOCC4)[C@H](C)CO				lincs	LSM-8051;	;formula	C25H34N6O5
chebi:84886				GDP-alpha-D-mannuronate		Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C([O-])=O)[C@@H](O)[C@H]1O	InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/p-3/t3-,5-,6+,7+,8-,9+,10+,13-,15-/m1/s1	616.30250	GDP-alpha-D-mannuronate	C16H20N5O17P2	guanosine 5'-[3-(alpha-D-mannopyranosyluronate) diphosphate]	GDP-alpha-D-mannuronate(3-)	DNBSDUDYNPJVCN-ZXTXFPBHSA-K		chebi:17466		formula	C16H20N5O17P2
chebi:74156				3-amino-4,7-dihydroxycoumarin(1-)		QVNNPTBCHMRANE-UHFFFAOYSA-M	C9H6NO4	InChI=1S/C9H7NO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H,10H2/p-1	3-amino-4,7-dihydroxycoumarin	3-amino-4-hydroxycoumarin-7-olate	Nc1c(O)c2ccc([O-])cc2oc1=O	3-amino-4-hydroxy-2-oxo-2H-chromen-7-olate	192.14820				pmid	16274243;	;formula	C9H6NO4
chebi:74133				(15Z)-3-oxotetracosenoyl-CoA		(15Z)-3-ketotetracosenoyl-coenzyme A	(15Z)-3-ketotetracosenoyl-CoA	OYATWRUGHUAXMW-YVBAAGQKSA-N	InChI=1S/C45H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h11-12,31-32,34,38-40,44,56-57H,4-10,13-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b12-11-/t34-,38-,39-,40+,44-/m1/s1	CCCCCCCC\\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1130.12300	C45H78N7O18P3S	(15Z)-3-oxotetracosenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(15Z)-3-oxotetracos-15-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}		chebi:15489	chebi:61910	chebi:51006		formula	C45H78N7O18P3S
chebi:109364				1-[[(5-bromo-2-furanyl)-oxomethyl]amino]-3-[(4-chlorophenyl)methyl]thiourea		C1=CC(=CC=C1CNC(=S)NNC(=O)C2=CC=C(O2)Br)Cl	InChI=1S/C13H11BrClN3O2S/c14-11-6-5-10(20-11)12(19)17-18-13(21)16-7-8-1-3-9(15)4-2-8/h1-6H,7H2,(H,17,19)(H2,16,18,21)	C13H11BrClN3O2S	LVWAWTKAIJTWBK-UHFFFAOYSA-N	388.668		chebi:36055		lincs	LSM-20762;	;formula	C13H11BrClN3O2S
chebi:85909				9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA		BTANWBCJTFWTDB-ISEMAQJJSA-N	C43H66N7O19P3S	1110.00600	9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-coenzyme A	InChI=1S/C43H66N7O19P3S/c1-23(26-8-9-27-28-7-6-24-18-25(51)10-12-42(24,5)43(28,57)14-13-41(26,27)4)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h18,21-23,26-29,32-34,38,53-54,57H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/t23-,26+,27-,28-,29+,32+,33+,34-,38+,41+,42-,43+/m0/s1	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:52135		formula	C43H66N7O19P3S
chebi:60173				purine deoxyribonucleoside		purine deoxyribonucleosides		chebi:23636	chebi:26394		formula	
chebi:80535				methyl farnesoate		Methyl farnesate	(2E,6E)-farnesyl methyl ester	COC(=O)\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	methyl (E,E)-farnesate	methyl (2E,6E)-farnesoate	InChI=1S/C16H26O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+,15-12+	Methyl 3,7,11-trimethyl-2,6,10-dodecatrienoate	methyl (2-trans,6-trans)-farnesoate	250.37640	NWKXNIPBVLQYAB-VDQVFBMKSA-N	methyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate	C16H26O2		chebi:4986	chebi:51702		pmid	23613913	24467367	23211750	21147963	23288569	22642926	22137909;	;kegg	C16503;	;formula	C16H26O2;	;cas	10485-70-8;	;metacyc	CPD-12586;	;reaxys	1726950
chebi:44661				OLOMOUCINE		GTVPOLSIJWJJNY-UHFFFAOYSA-N	2-{[6-(benzylamino)-9-methyl-9H-purin-2-yl]amino}ethanol	298.34326	[H]OC([H])([H])C([H])([H])N([H])c1nc(N([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c2nc([H])n(c2n1)C([H])([H])[H]	C15H18N6O	OLOMOUCINE	InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)		chebi:35666		pdbechem	OLO;	;lincs	LSM-3857;	;formula	C15H18N6O
chebi:21305				L-glutamic acid 1-amide		InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)	4,5-diamino-5-oxapentanoic acid	L-glutamic acid 1-amide	isoglutamine	DL-Isoglutamine	AEFLONBTGZFSGQ-UHFFFAOYSA-N	NC(CCC(O)=O)C(N)=O	4,5-Diamino-5-oxopentanoic acid	(S)-2-amino-1-pentanediamic acid		chebi:22475		cas	328-48-3;	;kegg	C16673;	;formula	
chebi:9436				Temocaprilat		C21H24N2O5S2	448.559	OC(=O)CN1C[C@H](SC[C@H](N[C@@H](CCc2ccccc2)C(O)=O)C1=O)c1cccs1	KZVWEOXAPZXAFB-BQFCYCMXSA-N	Temocaprilat	RS 5139	InChI=1S/C21H24N2O5S2/c24-19(25)12-23-11-18(17-7-4-10-29-17)30-13-16(20(23)26)22-15(21(27)28)9-8-14-5-2-1-3-6-14/h1-7,10,15-16,18,22H,8-9,11-13H2,(H,24,25)(H,27,28)/t15-,16-,18-/m0/s1		chebi:83925		cas	110221-53-9;	;kegg	C11373;	;formula	C21H24N2O5S2
chebi:31833				Methyl 5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate		197.192	InChI=1S/C8H11N3O3/c1-3-4-5-9-8-11-10-6(14-8)7(12)13-2/h3H,1,4-5H2,2H3,(H,9,11)	Methyl5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate	C8H11N3O3	RYZCYLNZNIEFLI-UHFFFAOYSA-N	COC(=O)c1nnc(NCCC=C)o1				kegg	C12245;	;formula	C8H11N3O3
chebi:88523				DG(18:0/18:3(9Z,12Z,15Z)/0:0)		C39H70O5	618.972	DAG(36:3)	Diacylglycerol(18:0/18:3)	DG(36:3)	Diacylglycerol	Diglyceride	DG(18:0/18:3w3)	UBECYQFWKVVULW-RSUCNCGHSA-N	Diacylglycerol(36:3)	1-Stearoyl-2-a-linolenoyl-sn-glycerol	DAG(18:0/18:3w3)	Diacylglycerol(18:0/18:3n3)	InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,37,40H,3-5,7,9-11,13,15-17,19,21-36H2,1-2H3/b8-6-,14-12-,20-18-/t37-/m0/s1	DG(18:0/18:3n3)	Diacylglycerol(18:0/18:3w3)	1-Stearoyl-2-alpha-linolenoyl-sn-glycerol	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	DG(18:0/18:3)	DAG(18:0/18:3)	DAG(18:0/18:3n3)		chebi:18035		hmdb	HMDB07163;	;pmid	20671299;	;formula	C39H70O5
chebi:76062				1-O-palmityl-3-oleoylglycerol		3-(hexadecyloxy)-2-hydroxypropyl (9Z)-octadec-9-enoate	InChI=1S/C37H72O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(39)41-35-36(38)34-40-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36,38H,3-16,18,20-35H2,1-2H3/b19-17-	CCCCCCCCCCCCCCCCOCC(O)COC(=O)CCCCCCC\\C=C/CCCCCCCC	C37H72O4	580.96520	1-O-hexadecyl-3-(9Z)-octadecenoylglycerol	OHCUOFSNZQBCEP-ZPHPHTNESA-N		chebi:76225		formula	C37H72O4
chebi:116569				N-cycloheptyl-1-(4-methylphenyl)sulfonyl-4-piperidinecarboxamide		378.531	InChI=1S/C20H30N2O3S/c1-16-8-10-19(11-9-16)26(24,25)22-14-12-17(13-15-22)20(23)21-18-6-4-2-3-5-7-18/h8-11,17-18H,2-7,12-15H2,1H3,(H,21,23)	C20H30N2O3S	CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)NC3CCCCCC3	JPKBXLDXYCGYJW-UHFFFAOYSA-N		chebi:35358		lincs	LSM-28024;	;formula	C20H30N2O3S
chebi:126588				2-[(3R,6aS,8S,10aS)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		InChI=1S/C27H33FN2O4/c28-22-7-5-19(6-8-22)14-30-16-23(31)17-33-18-26-25(30)10-9-24(34-26)13-27(32)29-12-11-20-3-1-2-4-21(20)15-29/h1-8,23-26,31H,9-18H2/t23-,24+,25+,26-/m1/s1	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC=C(C=C3)F)O)O[C@@H]1CC(=O)N4CCC5=CC=CC=C5C4	C27H33FN2O4	468.561	KNZMNGHBCOUWJQ-KEVKATSASA-N				lincs	LSM-38152;	;formula	C27H33FN2O4
chebi:124272				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	InChI=1S/C31H36FN3O7S/c1-20-15-35(21(2)18-36)31(37)14-23-13-25(33-43(38,39)26-8-5-24(32)6-9-26)7-11-27(23)42-30(20)17-34(3)16-22-4-10-28-29(12-22)41-19-40-28/h4-13,20-21,30,33,36H,14-19H2,1-3H3/t20-,21+,30-/m1/s1	613.699	C31H36FN3O7S	ZVLYFKSMWJQSMB-PHKGMDLESA-N		chebi:35358		lincs	LSM-35714;	;formula	C31H36FN3O7S
chebi:39212				spinosic acid A		[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](O)C(C)(C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C	472.69972	C30H48O4	KFALHTDSQSJCFC-HFYZCPLSSA-N	3beta,19beta-dihydroxyolean-12-en-28-oic acid	Spinossaeure	InChI=1S/C30H48O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23+,27-,28+,29+,30-/m0/s1				beilstein	2229042;	;cas	32205-23-5;	;formula	C30H48O4
chebi:57530				1,5-dihydrocoenzyme F420(4-)		reduced coenzyme F420	IXPYGZIWHPPILV-NALJQGANSA-J	C29H34N5O18P	[H][C@@](CCC([O-])=O)(NC(=O)CC[C@]([H])(NC(=O)[C@H](C)OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C([O-])=O)C([O-])=O	771.57670	1,5-dihydrocoenzyme F420 tetracation	InChI=1S/C29H38N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,9,12,16-17,19-20,23,35-37,41H,4-8,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/p-4/t12-,16-,17-,19-,20+,23-/m0/s1		chebi:35753		formula	C29H34N5O18P
chebi:39358				3,4-dinitrophenol		C6H4N2O5	3,4-DNP	3,4-dinitrophenol	184.10640	InChI=1S/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H	Oc1ccc(c(c1)[N+]([O-])=O)[N+]([O-])=O	AKLOLDQYWQAREW-UHFFFAOYSA-N		chebi:39352		cas	577-71-9;	;beilstein	1969398;	;formula	C6H4N2O5
chebi:113433				(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		430.545	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CN=CC=C3)N=N2)[C@@H](C)CO	InChI=1S/C22H34N6O3/c1-17-11-28(18(2)15-29)22(30)7-5-9-27-13-20(24-25-27)16-31-21(17)14-26(3)12-19-6-4-8-23-10-19/h4,6,8,10,13,17-18,21,29H,5,7,9,11-12,14-16H2,1-3H3/t17-,18-,21+/m0/s1	C22H34N6O3	QSHHTQCGWZKCKD-BBTUJRGHSA-N		chebi:24995		lincs	LSM-24843;	;formula	C22H34N6O3
chebi:37651				pyrimidine ribonucleoside 2'-monophosphate		pyrimidine ribonucleoside 2'-monophosphates		chebi:37650	chebi:26443		formula	
chebi:61391				(S)-chaulmoogric acid		13-[(1S)-cyclopent-2-en-1-yl]tridecanoic acid	InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m1/s1	(S)-2-Cyclopentene-1-tridecanoic acid	C18H32O2	(-)-Chaulmoograsauere	13-(S)-cyclopent-2-enyl-tridecanoic acid	13-[(S)-Cyclopent-2-enyl]-tridecansauere	acido (S)-chaulmogrico	acide (S)-chaulmoogrique	280.44550	(S)-13-(cyclopent-2-en-1-yl)tridecanoic acid	XMVQWNRDPAAMJB-QGZVFWFLSA-N	13-[(S)-cyclopent-2-enyl]-tridecanoic acid	OC(=O)CCCCCCCCCCCC[C@H]1CCC=C1		chebi:27939		cas	29106-32-9;	;kegg	C08282;	;knapsack	C00001212;	;formula	C18H32O2;	;reaxys	6793245
chebi:102900				2-[(1R,3S,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		InChI=1S/C22H24N2O6/c1-28-20(26)11-15-10-17-16-9-14(24-22(27)23-13-5-3-2-4-6-13)7-8-18(16)30-21(17)19(12-25)29-15/h2-9,15,17,19,21,25H,10-12H2,1H3,(H2,23,24,27)/t15-,17-,19+,21+/m0/s1	BVQWYDMOVFWUGX-ICSUOEFDSA-N	412.437	COC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4	C22H24N2O6				lincs	LSM-14246;	;formula	C22H24N2O6
chebi:87513				ethyl 2-hydroxy-3-phenylpropanoate		CCOC(=O)C(O)Cc1ccccc1	ethyl 2-hydroxy-3-phenylpropanoate	HBOGUIFRIAXYNB-UHFFFAOYSA-N	C11H14O3	3-phenyllactic acid ethyl ester	InChI=1S/C11H14O3/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3	194.22710		chebi:33308		cas	15399-05-0;	;reaxys	2212887;	;formula	C11H14O3
chebi:55521				3-fluoropyruvic acid		InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)	3-Fluoropyruvate	CXABZTLXNODUTD-UHFFFAOYSA-N	3-Fluoro-2-oxopropanoic acid	106.05250	Fluoropyruvic acid	OC(=O)C(=O)CF	3-fluoro-2-oxopropanoic acid	C3H3FO3		chebi:35910		beilstein	1746780;	;cas	433-48-7;	;lincs	LSM-6203;	;formula	C3H3FO3
chebi:113307				(8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		473.566	C24H35N5O5	InChI=1S/C24H35N5O5/c1-17-11-28(18(2)14-30)24(31)5-4-8-29-20(10-25-26-29)15-32-23(17)13-27(3)12-19-6-7-21-22(9-19)34-16-33-21/h6-7,9-10,17-18,23,30H,4-5,8,11-16H2,1-3H3/t17-,18+,23-/m1/s1	GOEWTOAFXZXQCM-IEGUWTFLSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO		chebi:24995		lincs	LSM-24718;	;formula	C24H35N5O5
chebi:113270				(8S,9S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C23H41N5O3	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3CCCCC3)N=N2)[C@@H](C)CO	ZIMKOTFORJXDIC-CNNODRBYSA-N	435.604	InChI=1S/C23H41N5O3/c1-18-12-28(19(2)16-29)23(30)10-7-11-27-14-21(24-25-27)17-31-22(18)15-26(3)13-20-8-5-4-6-9-20/h14,18-20,22,29H,4-13,15-17H2,1-3H3/t18-,19-,22+/m0/s1		chebi:24995		lincs	LSM-24681;	;formula	C23H41N5O3
chebi:83709				(S)-flutriafol		O[C@@](Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F	(+)-flutriafol	JWUCHKBSVLQQCO-INIZCTEOSA-N	C16H13F2N3O	(1S)-1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanol	(S)-(+)-flutriafol	InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2/t16-/m0/s1	301.29070		chebi:83707		pmid	24611465	25376483	21740052	25300182;	;formula	C16H13F2N3O
chebi:133171				N-(hexadecanoyl)hexadecasphingosine-1-phosphocholine		(2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyhexadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	sphingomyelin (d16:1/16:0)	C(CCCCCCCC)CC\\C=C\\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C	N-(palmitoyl)hexadecasphingosine-1-phosphocholine	C37H75N2O6P	674.976	N-(hexadecanoyl)-hexadecasphing-4-enine-1-phosphocholine	RPTUKVYGSPDHGQ-PSALXKTOSA-N	InChI=1S/C37H75N2O6P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-37(41)38-35(34-45-46(42,43)44-33-32-39(3,4)5)36(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h28,30,35-36,40H,6-27,29,31-34H2,1-5H3,(H-,38,41,42,43)/b30-28+/t35-,36+/m0/s1	N-(hexadecanoyl)-C16-sphingosine-1-phosphocholine	N-(palmitoyl)-C16-sphingosine-1-phosphocholine	SM(d16:1/16:0)		chebi:82896	chebi:64586		formula	C37H75N2O6P;	;lipid_maps_instance	LMSP03010035
chebi:2961				Azukisaponin III		FXYSHYMHTAACSV-FTHMGGAWSA-N	C[C@]12CC[C@](C)(C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(O)=O	Azukisaponin III	810.966	InChI=1S/C42H66O15/c1-37-13-14-38(2,36(52)53)17-21(37)20-7-8-24-39(3)11-10-25(40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31-,32+,34-,35+,37+,38+,39-,40+,41+,42+/m0/s1	C42H66O15				cas	82801-38-5;	;kegg	C08930;	;knapsack	C00003504;	;formula	C42H66O15
chebi:66846				phosphatidylcholine 32:4		phosphatidylcholine(32:4)	C40H72NO8P	PC(32:4)	PC 32:4	725.97534	GPCho(32:4)		chebi:57643		formula	C40H72NO8P
chebi:34470				6-Hydroxybenzo[a]pyrene		InChI=1S/C20H12O/c21-20-16-7-2-1-6-14(16)15-10-8-12-4-3-5-13-9-11-17(20)19(15)18(12)13/h1-11,21H	C20H12O	MGTMTTGZMPDIQS-UHFFFAOYSA-N	Oc1c2ccccc2c2ccc3cccc4ccc1c2c34	6-Hydroxybenzo[a]pyrene	268.309				cas	33953-73-0;	;kegg	C14576;	;formula	C20H12O
chebi:121873				N'-[[3-(4-chlorophenyl)-4-pyrazolylidene]methyl]-4-nitrobenzohydrazide		InChI=1S/C17H12ClN5O3/c18-14-5-1-11(2-6-14)16-13(9-19-21-16)10-20-22-17(24)12-3-7-15(8-4-12)23(25)26/h1-10,20H,(H,22,24)	C17H12ClN5O3	C1=CC(=CC=C1C2=NN=CC2=CNNC(=O)C3=CC=C(C=C3)[N+](=O)[O-])Cl	369.762	QMSKSWLYPCRJKH-UHFFFAOYSA-N				lincs	LSM-33316;	;formula	C17H12ClN5O3
chebi:99848				N-[(2S,4aR,12aR)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		JZXYXAGICCVVHG-FBILRYNDSA-N	InChI=1S/C29H41N3O6/c1-32-24-9-8-22(16-27(33)30-17-19-5-3-2-4-6-19)38-26(24)18-37-25-10-7-21(15-23(25)29(32)35)31-28(34)20-11-13-36-14-12-20/h7,10,15,19-20,22,24,26H,2-6,8-9,11-14,16-18H2,1H3,(H,30,33)(H,31,34)/t22-,24+,26-/m0/s1	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NCC5CCCCC5	C29H41N3O6	527.653				lincs	LSM-11227;	;formula	C29H41N3O6
chebi:107797				2-[[(2,3-dimethoxyphenyl)-oxomethyl]amino]-5-propan-2-yl-3-thiophenecarboxamide		RFVPUIBACZPPEE-UHFFFAOYSA-N	CC(C)C1=CC(=C(S1)NC(=O)C2=C(C(=CC=C2)OC)OC)C(=O)N	C17H20N2O4S	InChI=1S/C17H20N2O4S/c1-9(2)13-8-11(15(18)20)17(24-13)19-16(21)10-6-5-7-12(22-3)14(10)23-4/h5-9H,1-4H3,(H2,18,20)(H,19,21)	348.418		chebi:51681		lincs	LSM-19174;	;formula	C17H20N2O4S
chebi:35945				hydroxidooxidosulfidosulfate(1-)		[SO(OH)S](-)	OS([S-])=O	HO2S2	97.13874	QAMMXRHDATVZSO-UHFFFAOYSA-M	hydroxidooxidosulfidosulfate(1-)	InChI=1S/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-1		chebi:35944		formula	HO2S2
chebi:120349				2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		371.407	InChI=1S/C16H21NO7S/c1-22-11-3-6-13(7-4-11)25(20,21)17-14-8-5-12(9-16(19)23-2)24-15(14)10-18/h3-8,12,14-15,17-18H,9-10H2,1-2H3/t12-,14-,15-/m1/s1	COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)OC	QXJDCVBLBQBSAR-BPLDGKMQSA-N	C16H21NO7S		chebi:35358		lincs	LSM-31792;	;formula	C16H21NO7S
chebi:120919				[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]cyanamide		403.417	C16H17N7O4S	CC(C)NC1=NC(=NC(=N1)OC)N(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C#N	InChI=1S/C16H17N7O4S/c1-10(2)18-14-19-15(21-16(20-14)27-3)22(8-17)9-23-13(24)11-6-4-5-7-12(11)28(23,25)26/h4-7,10H,9H2,1-3H3,(H,18,19,20,21)	MRLHGQURYDSZJD-UHFFFAOYSA-N				lincs	LSM-32362;	;formula	C16H17N7O4S
chebi:16547		chebi:23372	chebi:14018	chebi:3859		coniferyl aldehyde		(E)-coniferyl aldehyde	DKZBBWMURDFHNE-NSCUHMNNSA-N	Coniferaldehyde	Ferulaldehyde	178.18460	4-Hydroxy-3-methoxycinnamaldehyde	COc1cc(\\C=C\\C=O)ccc1O	3-(4-hydroxy-3-methoxyphenyl)prop-2-enal	4-hydroxy-3-methoxycinnamaldehyde	C10H10O3	Coniferyl aldehyde	InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+		chebi:23245	chebi:25235		pmid	23725839	23302528	22466741	24010325	22034160;	;wikipedia	Coniferyl_aldehyde;	;kegg	C02666;	;formula	C10H10O3;	;cas	458-36-6;	;metacyc	CONIFERYL-ALDEHYDE;	;knapsack	C00002728;	;reaxys	2048208
chebi:123034				1-[(1S,3R,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-methoxyphenyl)urea		COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)N5CCC6=CC=CC=C6C5	C31H33N3O6	XMRNAPLDHHXMNZ-NGEINMRJSA-N	543.611	InChI=1S/C31H33N3O6/c1-38-23-9-6-21(7-10-23)32-31(37)33-22-8-11-27-25(14-22)26-15-24(39-28(18-35)30(26)40-27)16-29(36)34-13-12-19-4-2-3-5-20(19)17-34/h2-11,14,24,26,28,30,35H,12-13,15-18H2,1H3,(H2,32,33,37)/t24-,26-,28+,30+/m1/s1				lincs	LSM-34477;	;formula	C31H33N3O6
chebi:72295				bedaquiline fumarate		C36H35BrN2O6	6-bromo-3-[(1R,2S)-4-(dimethylammonio)-2-hydroxy-2-(1-naphthyl)-1-phenylbutyl]-2-methoxyquinolinium (2E)-but-2-enedioate	OC(=O)\\C=C\\C(O)=O.COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12	671.57700	(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenylbutan-2-ol bis[(2Z)-but-2-enedioate]	Sirturo	InChI=1S/C32H31BrN2O2.C4H4O4/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3;5-3(6)1-2-4(7)8/h4-17,20-21,30,36H,18-19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t30-,32-;/m1./s1	R403323	ZLVSPMRFRHMMOY-WWCCMVHESA-N				wikipedia	Bedaquiline;	;kegg	D09873;	;formula	C36H35BrN2O6;	;cas	845533-86-0;	;patent	WO2008068231;	;reaxys	18368422
chebi:121304				[4-(2-methoxyphenyl)-1-piperazinyl]-[5-(4-methylphenyl)-3-isoxazolyl]methanone		377.437	InChI=1S/C22H23N3O3/c1-16-7-9-17(10-8-16)21-15-18(23-28-21)22(26)25-13-11-24(12-14-25)19-5-3-4-6-20(19)27-2/h3-10,15H,11-14H2,1-2H3	CC1=CC=C(C=C1)C2=CC(=NO2)C(=O)N3CCN(CC3)C4=CC=CC=C4OC	C22H23N3O3	KNNYXMWJUQXPFM-UHFFFAOYSA-N				lincs	LSM-32747;	;formula	C22H23N3O3
chebi:106840				4-(dimethylamino)-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		ZCLFEQBFHRMJFK-ZPCULFKHSA-N	InChI=1S/C34H53N5O5/c1-25-21-39(26(2)24-40)34(42)30-20-29(36-33(41)11-9-18-37(4)5)12-13-31(30)44-27(3)10-7-8-19-43-32(25)23-38(6)22-28-14-16-35-17-15-28/h12-17,20,25-27,32,40H,7-11,18-19,21-24H2,1-6H3,(H,36,41)/t25-,26+,27+,32+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3	C34H53N5O5	611.816		chebi:24995		lincs	LSM-18195;	;formula	C34H53N5O5
chebi:37544				L-arabinarate(2-)		178.09694	C5H6O7	L-arabinarate	[H][C@](O)(C([O-])=O)C([H])(O)[C@@]([H])(O)C([O-])=O	InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/p-2/t2-,3-/m1/s1	NPTTZSYLTYJCPR-PWNYCUMCSA-L		chebi:37540		formula	C5H6O7
chebi:39097				benzotriazine		C7H5N3	benzotriazine				cas	86089-80-7;	;formula	C7H5N3
chebi:80569				Bis(glutathionyl)spermine		N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCNCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O	DTLYCKOAJLQYOS-CMOCDZPBSA-N	C30H56N10O10S2	N1,N12-Bis(glutathionyl)spermine	InChI=1S/C30H56N10O10S2/c31-19(29(47)48)5-7-23(41)39-21(17-51)27(45)37-15-25(43)35-13-3-11-33-9-1-2-10-34-12-4-14-36-26(44)16-38-28(46)22(18-52)40-24(42)8-6-20(32)30(49)50/h19-22,33-34,51-52H,1-18,31-32H2,(H,35,43)(H,36,44)(H,37,45)(H,38,46)(H,39,41)(H,40,42)(H,47,48)(H,49,50)/t19-,20-,21-,22-/m0/s1	780.95700		chebi:16670		kegg	C16563;	;formula	C30H56N10O10S2
chebi:130825				LSM-42374		KBGVHZBKJITMSF-QZWSAVPRSA-N	C25H35N3O6	C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18+,21-,22+,23+/m0/s1	473.563		chebi:24995		lincs	LSM-42374;	;formula	C25H35N3O6
chebi:59281				alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-alpha-D-Galp		alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnosyl-(1->2)-alpha-D-galactose	6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-D-galactopyranose	alpha-L-Rha-(1->3)-alpha-L-Rha-(1->2)-alpha-D-Gal	Rhaalpha1-3Rhaalpha1-2Galalpha	alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-D-galactopyranose	C18H32O14	472.43830	JAAYQVSPTAVCRE-GMGNTGKYSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C18H32O14/c1-4-7(20)10(23)12(25)17(28-4)31-14-8(21)5(2)29-18(13(14)26)32-15-11(24)9(22)6(3-19)30-16(15)27/h4-27H,3H2,1-2H3/t4-,5-,6+,7-,8-,9-,10+,11-,12+,13+,14+,15+,16-,17-,18-/m0/s1				pmid	7520112;	;formula	C18H32O14
chebi:94130				2-(1H-benzimidazol-2-yl)-1,3-benzothiazole		C14H9N3S	C1=CC=C2C(=C1)NC(=N2)C3=NC4=CC=CC=C4S3	251.308	InChI=1S/C14H9N3S/c1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14/h1-8H,(H,15,16)	IIBOKVBFKUNLNA-UHFFFAOYSA-N				lincs	LSM-4740;	;formula	C14H9N3S
chebi:90144				2-nitrophenyl beta-D-galactoside		InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1	2-Nitrophenyl-beta-D-galactopyranoside	KUWPCJHYPSUOFW-YBXAARCKSA-N	C12H15NO8	[C@@H]1([C@@H]([C@@H](O)[C@H]([C@H](O1)CO)O)O)OC=2C=CC=CC2[N+]([O-])=O	301.250	o-nitrophenyl beta-D-galactoside	2-nitrophenyl beta-D-galactopyranoside	o-nitrophenyl beta-D-galactopyranoside		chebi:28034		cas	369-07-3;	;reaxys	92207;	;formula	C12H15NO8
chebi:131138				N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@@H](C)CO	526.690	YNRAMKWVNRHNLY-VHSZZVNMSA-N	InChI=1S/C29H38N2O5S/c1-21-18-31(22(2)20-32)37(34,35)28-15-14-25(24-12-8-5-9-13-24)17-26(28)36-27(21)19-30(3)29(33)16-23-10-6-4-7-11-23/h4,6-7,10-12,14-15,17,21-22,27,32H,5,8-9,13,16,18-20H2,1-3H3/t21-,22+,27+/m1/s1	C29H38N2O5S		chebi:22160		lincs	LSM-42686;	;formula	C29H38N2O5S
chebi:83334				12-HPE(8,10,14)TrE(1-)		CZOASFIZEHMKCK-VHBNVGGOSA-M	C20H33O4	(8Z,10E,14Z)-12-hydroperoxyeicosatrienoate	337.47420	CCCCC\\C=C/CC(OO)\\C=C\\C=C/CCCCCCC([O-])=O	InChI=1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h8,10-11,13-14,17,19,23H,2-7,9,12,15-16,18H2,1H3,(H,21,22)/p-1/b11-8-,13-10-,17-14+	(8Z,10E,14Z)-12-hydroperoxyicosa-8,10,14-trienoate		chebi:76567	chebi:64012	chebi:62937	chebi:57560	chebi:131875		formula	C20H33O4
chebi:63051				diammonium hydrogen phosphate		Ammonium monohydrogen orthophosphate	ammonium monohydrogen phosphate	H9N2O4P	[NH4+].[NH4+].OP([O-])([O-])=O	Diammonium hydrogen phosphate	Hydrogen diammonium phosphate	Secondary ammonium phosphate	Dibasic ammonium phosphate	Ammonium orthophosphate dibasic	ammonium phosphate dibasic	Ammonium phosphate	diazanium hydrogen phosphate	Phosphoric acid, diammonium salt	Diammonium hydrogen orthophosphate	InChI=1S/2H3N.H3O4P/c;;1-5(2,3)4/h2*1H3;(H3,1,2,3,4)	Diammonium monohydrogen phosphate	Diammonium orthophosphate	diammonium hydrogen phosphate	Ammonium phosphate, dibasic	132.05620	diammonium phosphate	MNNHAPBLZZVQHP-UHFFFAOYSA-N	Diammonium acid phosphate				cas	7783-28-0;	;formula	H9N2O4P
chebi:57623				prenyl diphosphate(3-)		dimethylallyl pyrophosphate	CBIDRCWHNCKSTO-UHFFFAOYSA-K	prenyl pyrophosphate trianion	prenyl diphosphate trianion	InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-3	CC(C)=CCOP([O-])(=O)OP([O-])([O-])=O	243.06830	dimethylallyl diphosphate	Dimethylallyl pyrophosphate trianion	C5H9O7P2	3-methylbut-2-en-1-yl diphosphate				beilstein	5288443;	;pmid	7753173;	;formula	C5H9O7P2
chebi:116730				2-[(2-acetamido-1-oxoethyl)amino]-N-(4-methoxyphenyl)-2-(4-methylphenyl)acetamide		C20H23N3O4	LBXLJNVLJXWKRS-UHFFFAOYSA-N	369.415	CC1=CC=C(C=C1)C(C(=O)NC2=CC=C(C=C2)OC)NC(=O)CNC(=O)C	InChI=1S/C20H23N3O4/c1-13-4-6-15(7-5-13)19(23-18(25)12-21-14(2)24)20(26)22-16-8-10-17(27-3)11-9-16/h4-11,19H,12H2,1-3H3,(H,21,24)(H,22,26)(H,23,25)		chebi:16670		lincs	LSM-28183;	;formula	C20H23N3O4
chebi:66320				Rubrisandrin A(2:1 Inseparable mixture of regeoisomers)		C22H28O6	YTAKUZMOQQARQX-UHFFFAOYSA-N	COc1cc2CC(C)C(C)Cc3cc(O)c(OC)c(OC)c3-c2c(O)c1OC	InChI=1S/C22H28O6/c1-11-7-13-9-15(23)20(26-4)22(28-6)18(13)17-14(8-12(11)2)10-16(25-3)21(27-5)19(17)24/h9-12,23-24H,7-8H2,1-6H3	388.45410				pmid	17190445;	;formula	C22H28O6
chebi:75899				iron(3+) sulfide		[S--].[S--].[S--].[Fe+3].[Fe+3]	ferric sulfide	Fe2S3	iron(3+) sulfide	Eisen(III)-sulfid	InChI=1S/2Fe.3S/q2*+3;3*-2	iron sesquisulfide	207.88500	KAEAMHPPLLJBKF-UHFFFAOYSA-N				cas	12063-27-3;	;wikipedia	Iron(III)_sulfide;	;pmid	21383444	19231565	17261073	270488;	;formula	Fe2S3;	;reaxys	13161911
chebi:52786				cryptocyanin cation		C25H25N2	[H]C(=C([H])c1cc[n+](CC)c2ccccc12)C([H])=C1C=CN(CC)c2ccccc12	TVRUNVZRBXNONE-UHFFFAOYSA-N	InChI=1S/C25H25N2/c1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25/h5-19H,3-4H2,1-2H3/q+1	1-ethyl-4-[3-(1-ethylquinolin-4(1H)-ylidene)prop-1-en-1-yl]quinolinium	353.47940				formula	C25H25N2
chebi:118283				2-[(2R,3S,6R)-3-[[(3-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide		CN(C)C(=O)C[C@@H]1C=C[C@@H]([C@@H](O1)CO)NC(=O)NC2=CC(=CC=C2)F	InChI=1S/C17H22FN3O4/c1-21(2)16(23)9-13-6-7-14(15(10-22)25-13)20-17(24)19-12-5-3-4-11(18)8-12/h3-8,13-15,22H,9-10H2,1-2H3,(H2,19,20,24)/t13-,14-,15-/m0/s1	LEYGMNHWBOVNLD-KKUMJFAQSA-N	C17H22FN3O4	351.373				lincs	LSM-29732;	;formula	C17H22FN3O4
chebi:113648				1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		511.614	YWOLVGYTMULQAH-GLDPYIMESA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@H](C)CO	C27H37N5O5	InChI=1S/C27H37N5O5/c1-17(2)28-26(35)29-21-11-12-23-22(13-21)25(34)32(19(4)16-33)14-18(3)24(37-23)15-31(5)27(36)30-20-9-7-6-8-10-20/h6-13,17-19,24,33H,14-16H2,1-5H3,(H,30,36)(H2,28,29,35)/t18-,19+,24-/m0/s1				lincs	LSM-25080;	;formula	C27H37N5O5
chebi:59237				phenolic phthiocerol		576.93340	(3S,4R,9R,11S)-29-(4-hydroxyphenyl)-3-methoxy-4-methylnonacosane-9,11-diol	CC[C@H](OC)[C@H](C)CCCC[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1	C37H68O4	GDIGGEUWHKJEEK-IIVMXCGDSA-N	InChI=1S/C37H68O4/c1-4-37(41-3)32(2)23-21-22-26-36(40)31-35(39)25-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24-33-27-29-34(38)30-28-33/h27-30,32,35-40H,4-26,31H2,1-3H3/t32-,35+,36-,37+/m1/s1				pmid	6193065;	;formula	C37H68O4
chebi:59525				1,6:5,9:8,12:11,16-tetraanhydro-2,3,4,10,13,14-hexadeoxy-D-glycero-D-allo-D-gulo-heptadeca-2,13-dienitol		1,6:5,9:8,12:11,16-tetraanhydro-2,3,4,10,13,14-hexadeoxy-D-glycero-D-allo-D-gulo-heptadeca-2,13-dienitol	340.36830	VJZKPEAYONAPBB-MRBBLFKKSA-N	InChI=1S/C17H24O7/c18-8-14-9(19)4-5-10-12(23-14)7-13-17(24-10)15(20)16-11(22-13)3-1-2-6-21-16/h1-2,4-5,9-20H,3,6-8H2/t9-,10+,11-,12-,13+,14+,15+,16-,17+/m0/s1	C17H24O7	[H][C@]12C[C@@]3([H])O[C@@]4([H])CC=CCO[C@]4([H])[C@@H](O)[C@]3([H])O[C@]1([H])C=C[C@H](O)[C@@H](CO)O2		chebi:36468		beilstein	9432375;	;pdb	2Z93;	;pmid	18463096	19523973;	;formula	C17H24O7;	;reaxys	9432375
chebi:48870		chebi:24764	chebi:33877		idaric acid anion		idaric acid anions	idarates	idarate		chebi:24576		formula	
chebi:108108				N-(3-cyano-5-methyl-4-phenyl-2-thiophenyl)-3,5-dimethyl-4-isoxazolecarboxamide		InChI=1S/C18H15N3O2S/c1-10-15(11(2)23-21-10)17(22)20-18-14(9-19)16(12(3)24-18)13-7-5-4-6-8-13/h4-8H,1-3H3,(H,20,22)	C18H15N3O2S	TZPMWECWAREQGV-UHFFFAOYSA-N	CC1=C(C(=NO1)C)C(=O)NC2=C(C(=C(S2)C)C3=CC=CC=C3)C#N	337.397				lincs	LSM-19485;	;formula	C18H15N3O2S
chebi:17878		chebi:11595	chebi:1152	chebi:19634		2-hydroxycyclohexan-1-one		Adipoin	2-Hydroxycyclohexan-1-one	ODZTXUXIYGJLMC-UHFFFAOYSA-N	InChI=1S/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2	114.14240	OC1CCCCC1=O	2-Hydroxycyclohexanone	C6H10O2	2-hydroxycyclohexan-1-one		chebi:24693		cas	533-60-8;	;kegg	C01147;	;formula	C6H10O2
chebi:32811		chebi:1851	chebi:20390		4-hydroxy-L-glutamic acid		N[C@@H](CC(O)C(O)=O)C(O)=O	C5H9NO5	163.12870	InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3?/m0/s1	4-hydroxy-L-glutamic acid	4-Hydroxy-L-glutamic acid	(2S)-2-amino-4-hydroxypentanedioic acid	HBDWQSHEVMSFGY-SCQFTWEKSA-N		chebi:36164	chebi:24659	chebi:35681	chebi:83822		beilstein	1868867;	;pdbechem	3GL;	;kegg	C03079;	;formula	C5H9NO5
chebi:88598				PI(18:1(11Z)/18:2(9Z,12Z))		1-Vaccenoyl-2-linoleoyl-sn-glycero-3-phosphoinositol	1-(11Z-Octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(18:1n7/18:2n6)	PIno(36:3)	PIno(18:1/18:2)	861.092	FBGOQPZREDXNKQ-VRNJWAGZSA-N	InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,37,40-45,48-52H,3-11,16-17,19,21-36H2,1-2H3,(H,53,54)/b14-12-,15-13-,20-18-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(36:3)	C45H81O13P	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	PI(18:1w7/18:2w6)	Phosphatidylinositol(18:1/18:2)	PIno(18:1n7/18:2n6)	PIno(18:1w7/18:2w6)	PI(18:1/18:2)	Phosphatidylinositol(36:3)	Phosphatidylinositol(18:1w7/18:2w6)	PI(18:1n7/18:2n6)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09826;	;metacyc	Phosphatidylinositols;	;formula	C45H81O13P;	;pmid	20671299
chebi:36476		chebi:9258	chebi:19105		1-stearoylglycerone 3-phosphate		Stearoylglycerone phosphate	2-oxo-3-(phosphonooxy)propyl octadecanoate	InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h2-19H2,1H3,(H2,24,25,26)/p-2	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O	434.50500	C21H39O7P	GTPATKZCXDKGQS-UHFFFAOYSA-L	C21H41O7P		chebi:15835		kegg	C03805;	;formula	C21H41O7P	C21H39O7P
chebi:77624				1-palmitoyl-3-stearoyl-sn-glycerol		(2R)-3-(hexadecanoyloxy)2-hydroxypropyl octadecanoate	Diacylglycerol(34:0)	DAG(16:0/0:0/18:0)	1-hexadecanoyl-3-octadecanoyl-sn-glycerol	Diacylglycerol(16:0/0:0/18:0)	596.96460	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC	InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3/t35-/m1/s1	DG(16:0/0:0/18:0)	DAG(34:0)	(2R)-2-hydroxy-3-(palmitoyloxy)propyl stearate	C37H72O5	BFTGWUUHOMAGPO-PGUFJCEWSA-N	DG(34:0)		chebi:47777		hmdb	HMDB56010;	;pmid	9442064;	;formula	C37H72O5
chebi:26908				tetrahydrofolyl glutamate		tetrahydrofolyl glutamates		chebi:37445		formula	
chebi:129959				N-[[(3R,9R,10R)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	InChI=1S/C32H43ClF3N3O7S/c1-21-18-39(22(2)20-40)31(42)27-17-25(37-47(43,44)26-11-8-24(33)9-12-26)10-13-28(27)46-23(3)7-5-6-16-45-29(21)19-38(4)30(41)14-15-32(34,35)36/h8-13,17,21-23,29,37,40H,5-7,14-16,18-20H2,1-4H3/t21-,22+,23-,29+/m1/s1	706.215	C32H43ClF3N3O7S	HICHWNNNCJDVID-MBWUYLOXSA-N		chebi:24995		lincs	LSM-41510;	;formula	C32H43ClF3N3O7S
chebi:67400				3-hydroxy-6'-O-desmethylterphenyllin		C19H16O6	COc1c(O)c(c(O)cc1-c1ccc(O)cc1)-c1ccc(O)c(O)c1	InChI=1S/C19H16O6/c1-25-19-13(10-2-5-12(20)6-3-10)9-16(23)17(18(19)24)11-4-7-14(21)15(22)8-11/h2-9,20-24H,1H3	ATMBBZRMOGOHOQ-UHFFFAOYSA-N	340.32670	3'-methoxy-1,1':4',1''-terphenyl-2',3,4,4'',6'-pentol		chebi:25235		pmid	21510637;	;formula	C19H16O6;	;reaxys	21548622
chebi:2504				aflatoxin B1		[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12	aflatoxin B1	OQIQSTLJSLGHID-WNWIJWBNSA-N	312.27358	InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1	Aflatoxin B1	(6aR,9aS)-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione	2,3,6aalpha,9aalpha-Tetrahydro-4-methoxycyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione	C17H12O6		chebi:76224	chebi:35618		cas	1162-65-8;	;kegg	C06800;	;knapsack	C00000546;	;formula	C17H12O6
chebi:58773				L-methionine (R)-S-oxide zwitterion		QEFRNWWLZKMPFJ-ZXPFJRLXSA-N	165.21100	C[S@@](=O)CC[C@H]([NH3+])C([O-])=O	InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1	(2S)-2-azaniumyl-4-[(R)-methylsulfinyl]butanoate	L-methionine (R)-S-oxide	C5H11NO3S				formula	C5H11NO3S
chebi:48788		chebi:48787	chebi:37170		ethyl(trimethyl)silane		C5H14Si	ethyl(trimethyl)silane	ethyltrimethylsilane	SiEtMe3	UKAJDOBPPOAZSS-UHFFFAOYSA-N	InChI=1S/C5H14Si/c1-5-6(2,3)4/h5H2,1-4H3	trimethylethylsilane	CC[Si](C)(C)C	102.25016	ETHYL-TRIMETHYL-SILANE				pdbechem	CEQ;	;formula	102.25016	C5H14Si;	;patent	CN1569859;	;cas	3439-38-1;	;drugbank	DB02265;	;reaxys	1730933
chebi:88618				(Z)-alpha-Irone		InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8-/t11?,13-/m1/s1	(Z)-a-Irone	JZQOJFLIJNRDHK-HWELFCKPSA-N	(Z)-alpha-irone	CC1=CCC(C)(C(C)(C)[C@@]1(/C(=C(\\C(C)=O)/[H])/[H])[H])[H]	(3Z)-4-[(1R)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]but-3-en-2-one	206.324	C14H22O				hmdb	HMDB61831;	;pmid	20809147;	;formula	C14H22O
chebi:3404				carboprost tromethamine		(15S)-15-methyl-PGF2alpha tromethamine salt	1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium (5Z,9alpha,11beta,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oate	[NH3+]C(CO)(CO)CO.CCCCC[C@](C)(O)\\C=C\\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC([O-])=O	15(S)-15-methyl-PGF2alpha tromethamine salt	(5Z,9alpha,11beta,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oic acid - 2-amino-2-(hydroxymethyl)propane-1,3-diol (1:1)	(15S)-15-methylprostaglandin F2alpha tromethamine	carboprost trometamol	UMMADZJLZAPZAW-OVXHCKHTSA-N	15(S)-15-methylprostaglandin F2alpha tromethamine	InChI=1S/C21H36O5.C4H11NO3/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25;5-4(1-6,2-7)3-8/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25);6-8H,1-3,5H2/b7-5-,14-12+;/t16-,17-,18+,19+,21+;/m1./s1	489.64260	C25H47NO8				cas	58551-69-2;	;drugbank	DB00429;	;kegg	D00682;	;formula	C25H47NO8
chebi:79963				N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)maleamic acid		InChI=1S/C17H11NO5/c19-15(7-8-16(20)21)18-10-5-6-12-11-3-1-2-4-13(11)17(22)23-14(12)9-10/h1-9H,(H,18,19)(H,20,21)/b8-7-	309.27290	C17H11NO5	HHGLRTMNBJCNJN-FPLPWBNLSA-N	OC(=O)\\C=C/C(=O)Nc1ccc2c(c1)oc(=O)c1ccccc21				kegg	C15466;	;formula	C17H11NO5
chebi:98009				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methyl-6-oxo-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC(=CC=C4)OC)[C@@H]([C@H]1C(=O)NCCN5CCCCC5)CO	480.600	InChI=1S/C27H36N4O4/c1-29-24-21(22(17-32)25(29)26(33)28-11-14-30-12-4-3-5-13-30)16-31-23(24)10-9-20(27(31)34)18-7-6-8-19(15-18)35-2/h6-10,15,21-22,24-25,32H,3-5,11-14,16-17H2,1-2H3,(H,28,33)/t21-,22-,24+,25-/m0/s1	AVDNHTGKAVTISS-HFOXQMJASA-N	C27H36N4O4				lincs	LSM-9388;	;formula	C27H36N4O4
chebi:75468		chebi:86981		1-octadecanoyl-2-[(9Z)-octadecenoyl]-sn-glycerol		CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC	(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate	InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37,40H,3-17,19,21-36H2,1-2H3/b20-18-/t37-/m0/s1	C39H74O5	1-octadecanoyl-2-(9Z)-octadecenoyl-sn-glycerol	SAEPUUXWQQNLGN-LVVMQYBKSA-N	623.00190		chebi:17815	chebi:75590	chebi:86980		cas	53702-48-0;	;hmdb	HMDB07160;	;formula	C39H74O5	623.00190;	;lipid_maps_instance	LMGL02010043
chebi:99691				(3R,6aR,8S,10aR)-N-(3-chlorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C26H32ClN3O5	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)NC4=CC(=CC=C4)Cl)O	QYSMODXJNCJWNA-JCTDHXFVSA-N	502.003	InChI=1S/C26H32ClN3O5/c1-17(18-6-3-2-4-7-18)28-25(32)13-22-10-11-23-24(35-22)16-34-15-21(31)14-30(23)26(33)29-20-9-5-8-19(27)12-20/h2-9,12,17,21-24,31H,10-11,13-16H2,1H3,(H,28,32)(H,29,33)/t17-,21-,22+,23-,24+/m1/s1				lincs	LSM-11070;	;formula	C26H32ClN3O5
chebi:109274				N-[4-[(4,6-dimethyl-2-pyrimidinyl)sulfamoyl]phenyl]-2-nitrobenzamide		CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3[N+](=O)[O-])C	427.436	InChI=1S/C19H17N5O5S/c1-12-11-13(2)21-19(20-12)23-30(28,29)15-9-7-14(8-10-15)22-18(25)16-5-3-4-6-17(16)24(26)27/h3-11H,1-2H3,(H,22,25)(H,20,21,23)	AGHRYYKCIBSXOG-UHFFFAOYSA-N	C19H17N5O5S		chebi:22702		lincs	LSM-20671;	;formula	C19H17N5O5S
chebi:74749				dTT(6-4)TT		InChI=1S/C40H54N8O29P4/c1-16-9-45-28-7-21(76-79(61,62)68-12-23-19(49)5-27(71-23)46-10-17(2)33(50)42-37(46)54)25(73-28)14-69-81(65,66)77-22-8-30(48-32(31(16)41-36(45)53)40(4,57)35(52)44-39(48)56)74-26(22)15-70-80(63,64)75-20-6-29(72-24(20)13-67-78(58,59)60)47-11-18(3)34(51)43-38(47)55/h9-11,19-30,32,49,57H,5-8,12-15H2,1-4H3,(H,61,62)(H,63,64)(H,65,66)(H,42,50,54)(H,43,51,55)(H,44,52,56)(H2,58,59,60)/t19-,20-,21-,22-,23+,24+,25+,26+,27+,28+,29+,30+,32-,40+/m0/s1	WNMQBANWTUTSKF-RIDDKKTKSA-N	C40H54N8O29P4	[H][C@]12N([C@H]3C[C@H](OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4cc(C)c(=O)[nH]c4=O)n4cc(C)c1nc4=O)[C@@H](COP(O)(=O)O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(C)c(=O)[nH]c1=O)O3)C(=O)NC(=O)[C@]2(C)O	[(2R,3S,5R)-3-{[({(2R,4S,5R,10S,11R,13R,18R,19S)-8,18-dihydroxy-4-[(hydroxy{[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methoxy}phosphoryl)oxy]-18,24-dimethyl-8-oxido-15,17,22-trioxo-7,9,12,26-tetraoxa-1,14,16,21-tetraaza-8-phosphapentacyclo[18.2.2.1(2,5).1(10,13).0(14,19)]hexacosa-20,23-dien-11-yl}methoxy)(hydroxy)phosphoryl]oxy}-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate	1234.78800				pmid	22349224;	;formula	C40H54N8O29P4
chebi:4750				Echinorine		KPTSUNASDHGNQY-UHFFFAOYSA-N	InChI=1S/C11H12NO/c1-12-8-7-11(13-2)9-5-3-4-6-10(9)12/h3-8H,1-2H3/q+1	COc1cc[n+](C)c2ccccc12	174.219	Quinolinium, 4-methoxy-1-methyl-	Echinorine	C11H12NO				cas	18095-64-2;	;kegg	C10665;	;knapsack	C00002155;	;formula	C11H12NO
chebi:102089				(3S,6aR,8S,10aR)-3-hydroxy-8-[2-oxo-2-[[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-N-propyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		CCCNC(=O)N1C[C@@H](COC[C@H]2[C@H]1CC[C@H](O2)CC(=O)N[C@@H]3CCN(C3)CC4=CC=CC=C4)O	C26H40N4O5	InChI=1S/C26H40N4O5/c1-2-11-27-26(33)30-16-21(31)17-34-18-24-23(30)9-8-22(35-24)13-25(32)28-20-10-12-29(15-20)14-19-6-4-3-5-7-19/h3-7,20-24,31H,2,8-18H2,1H3,(H,27,33)(H,28,32)/t20-,21+,22+,23-,24+/m1/s1	WWAGOAOIMIOBRQ-BAHGYDIPSA-N	488.621				lincs	LSM-13449;	;formula	C26H40N4O5
chebi:37919		chebi:2860	chebi:22643	chebi:13826	chebi:13216		aryl sulfate		aryl sulfate	aryl sulfates		chebi:25704	chebi:26819		
chebi:105467				2-(4-methoxyphenyl)-N-[2-(4-morpholinyl)ethyl]-4-quinolinecarboxamide		SGBBRKAISVWHMV-UHFFFAOYSA-N	COC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NCCN4CCOCC4	InChI=1S/C23H25N3O3/c1-28-18-8-6-17(7-9-18)22-16-20(19-4-2-3-5-21(19)25-22)23(27)24-10-11-26-12-14-29-15-13-26/h2-9,16H,10-15H2,1H3,(H,24,27)	391.464	C23H25N3O3				lincs	LSM-16830;	;formula	C23H25N3O3
chebi:9364				Suramin sodium		Suramin sodium	C51H34N6O23S6.6Na	Bayer 205				cas	129-46-4;	;kegg	D00808;	;formula	C51H34N6O23S6.6Na
chebi:125766				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		548.502	HSZCUBFTTZDVGX-KABRZNFWSA-N	InChI=1S/C28H35Cl2N3O4/c1-17-13-33(18(2)16-34)27(35)12-21-11-22(31-28(36)20-5-6-20)7-9-25(21)37-26(17)15-32(3)14-19-4-8-23(29)24(30)10-19/h4,7-11,17-18,20,26,34H,5-6,12-16H2,1-3H3,(H,31,36)/t17-,18-,26+/m1/s1	C28H35Cl2N3O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO		chebi:23697		lincs	LSM-37335;	;formula	C28H35Cl2N3O4
chebi:74350				N-diazoacetylnorleucine methyl ester		C9H15N3O3	213.23370	MKAAKOISGFVECA-VQKCLUMFSA-N	InChI=1S/C9H15N3O3/c1-3-4-5-7(9(14)15-2)12-8(13)6-11-10/h6-7,12H,3-5H2,1-2H3/b8-6-/t7-/m0/s1	(Z)-2-diazonio-1-{[(2S)-1-methoxy-1-oxohexan-2-yl]amino}ethenolate	CCCC[C@H](N\\C([O-])=C\\[N+]#N)C(=O)OC		chebi:25248		formula	C9H15N3O3
chebi:15631		chebi:18597	chebi:10923	chebi:252		(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid		(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid	C20H32O4	(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyeicosa-5,9,14-trienoic acid	336.46568	SGTUOBURCVMACZ-CIQDQOFUSA-N	InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1	(5Z,9E)-8-hydroxy-10-{(2R,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,9-dienoic acid	(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid	CCCCC\\C=C/C[C@@H]1O[C@@H]1\\C=C\\C(O)C\\C=C/CCCC(O)=O		chebi:15904	chebi:73155	chebi:24654	chebi:61498		kegg	C04849;	;formula	C20H32O4
chebi:95592				1-[[(4R,5S)-8-(3-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea		C29H30F2N4O5S	584.636	KZMWOMHQUKXWRI-VXLXPWSCSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@@H](C)CO	InChI=1S/C29H30F2N4O5S/c1-18-15-35(19(2)17-36)41(38,39)28-10-7-22(21-6-4-5-20(11-21)14-32)12-26(28)40-27(18)16-34(3)29(37)33-25-13-23(30)8-9-24(25)31/h4-13,18-19,27,36H,15-17H2,1-3H3,(H,33,37)/t18-,19+,27-/m1/s1				lincs	LSM-6971;	;formula	C29H30F2N4O5S
chebi:126559				2-[(3R,6aR,8R,10aR)-1-(cyclopentylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-chlorophenyl)methyl]acetamide		CRLLQFKYKMFPBK-ODAXIHTASA-N	C1CCC(C1)CN2C[C@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)NCC4=CC=C(C=C4)Cl)O	451.000	InChI=1S/C24H35ClN2O4/c25-19-7-5-17(6-8-19)12-26-24(29)11-21-9-10-22-23(31-21)16-30-15-20(28)14-27(22)13-18-3-1-2-4-18/h5-8,18,20-23,28H,1-4,9-16H2,(H,26,29)/t20-,21-,22-,23+/m1/s1	C24H35ClN2O4				lincs	LSM-38123;	;formula	C24H35ClN2O4
chebi:82459				2,4'-Diphenyldiamine		Nc1ccc(cc1)-c1ccccc1N	2,4'-Diaminobiphenyl	184.23710	RDMFEHLCCOQUMH-UHFFFAOYSA-N	C12H12N2	InChI=1S/C12H12N2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H,13-14H2				cas	492-17-1;	;kegg	C19411;	;formula	C12H12N2
chebi:115957				1-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		MYURTGQUXIJGDV-RHGYRFJNSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	482.573	C26H34N4O5	InChI=1S/C26H34N4O5/c1-17-14-30(19(3)31)18(2)16-35-23-13-21(28-26(33)27-20-9-7-6-8-10-20)11-12-22(23)25(32)29(4)15-24(17)34-5/h6-13,17-18,24H,14-16H2,1-5H3,(H2,27,28,33)/t17-,18+,24-/m0/s1		chebi:24995		lincs	LSM-27414;	;formula	C26H34N4O5
chebi:40960				2-[4-(\{2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-oxoethyl\}amino)-4-methylpiperidin-1-yl]isonicotinic acid		C21H29N5O3	SDLYKSXRUIHFDH-IRXDYDNUSA-N	[H]OC(=O)c1c([H])c([H])nc(c1[H])N1C([H])([H])C([H])([H])C(N([H])C([H])([H])C(=O)N2[C@@]([H])(C#C[H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])N([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H]	399.48686	InChI=1S/C21H29N5O3/c1-3-16-4-5-17(13-22)26(16)19(27)14-24-21(2)7-10-25(11-8-21)18-12-15(20(28)29)6-9-23-18/h1,6,9,12,16-17,24H,4-5,7-8,10-11,13-14,22H2,2H3,(H,28,29)/t16-,17-/m0/s1	2-[4-({2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-oxoethyl}amino)-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid	2-[4-({2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-2-OXOETHYL}AMINO)-4-METHYLPIPERIDIN-1-YL]ISONICOTINIC ACID				pdbechem	AXD;	;formula	C21H29N5O3
chebi:41191				6-[4-amino-4-hydroxy-2-oxo-3,4-dihydropyrimidin-1(2H)-yl]-3-[3-amino-5-(N-methylguanidino)pentanoylamino]-3,6-dihydro-2H-pyran-2-carboxylic acid		C17H28N8O6	(4S)-4-amino-1-[4-({(3S)-3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl}amino)-2,3,4-trideoxy-beta-D-erythro-hex-2-enopyranuronosyl]-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one	6-(4-AMINO-4-HYDROXY-2-OXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-3-[3-AMINO-5-(N-METHYL-GUANIDINO)-PENT ANOYLAMINO]-3,6-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID	[H]OC(=O)[C@@]1([H])O[C@]([H])(C([H])=C([H])[C@]1([H])N([H])C(=O)C([H])([H])[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])N(C([H])([H])[H])C(\\N([H])[H])=N\\[H])N1C([H])=C([H])[C@](O[H])(N([H])[H])N([H])C1=O	InChI=1S/C17H28N8O6/c1-24(15(19)20)6-4-9(18)8-11(26)22-10-2-3-12(31-13(10)14(27)28)25-7-5-17(21,30)23-16(25)29/h2-3,5,7,9-10,12-13,30H,4,6,8,18,21H2,1H3,(H3,19,20)(H,22,26)(H,23,29)(H,27,28)/t9-,10-,12+,13-,17-/m0/s1	440.45454	MVFPGTZTOAHVBP-HXYLPHSESA-N		chebi:29347	chebi:48512		pdbechem	BST;	;formula	C17H28N8O6
chebi:50029				(+)-sabinene		NDVASEGYNIMXJL-NXEZZACHSA-N	136.23404	(1R,5R)-thuj-4(10)-ene	[H][C@]12C[C@]1(CCC2=C)C(C)C	(1R,5R)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane	(1R,5R)-1-isopropyl-4-methylenebicyclo[3.1.0]hexane	(1R,5R)-sabinene	C10H16	InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m1/s1		chebi:50027		beilstein	2038285;	;formula	C10H16
chebi:58016				1-guanidiniumyl-1-deoxy-scyllo-inositol(1+)		NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	222.21900	LXQDZCCPYLOHOJ-CDRYSYESSA-O	C7H16N3O5	InChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/p+1/t1-,2-,3+,4+,5-,6-	1-guanidiniumyl-1-deoxy-scyllo-inositol cation		chebi:60251		formula	C7H16N3O5
chebi:84496				4-hydroxy-3-all-trans-heptaprenylbenzoate		C42H61O3	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(ccc1O)C([O-])=O	InChI=1S/C42H62O3/c1-32(2)15-9-16-33(3)17-10-18-34(4)19-11-20-35(5)21-12-22-36(6)23-13-24-37(7)25-14-26-38(8)27-28-39-31-40(42(44)45)29-30-41(39)43/h15,17,19,21,23,25,27,29-31,43H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,44,45)/p-1/b33-17+,34-19+,35-21+,36-23+,37-25+,38-27+	PEMFGDIFKKXFRG-PYHSYOTJSA-M	3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-4-hydroxybenzoate	4-hydroxy-3-all-trans-heptaprenylbenzoate	613.93250		chebi:24675		metacyc	CPD-9852;	;formula	C42H61O3
chebi:84053				resveratrol glucuronide sulfate 1		C20H20O12S	484.43100		chebi:84052		formula	C20H20O12S
chebi:63700				(11S,16S)-misoprostol		382.53410	methyl (8beta,11beta,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate	CCCC[C@](C)(O)C\\C=C\\[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)OC	C22H38O5	OJLOPKGSLYJEMD-MGUNLYMFSA-N	InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22-/m0/s1		chebi:63691		reaxys	7909810;	;formula	C22H38O5
chebi:122608				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		441.544	C20H31N3O6S	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C	VZXWWTHKMGUIJI-PJIJBLCYSA-N	InChI=1S/C20H31N3O6S/c1-13-10-23(30(6,26)27)14(2)12-29-18-8-7-16(21-15(3)24)9-17(18)20(25)22(4)11-19(13)28-5/h7-9,13-14,19H,10-12H2,1-6H3,(H,21,24)/t13-,14-,19-/m1/s1		chebi:24995		lincs	LSM-34051;	;formula	C20H31N3O6S
chebi:129255				cyclobutyl-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5CCC5	458.593	InChI=1S/C29H34N2O3/c1-34-27-10-3-2-7-22(27)14-11-21-12-15-23(16-13-21)28-25-19-30(29(33)24-8-6-9-24)17-4-5-18-31(25)26(28)20-32/h2-3,7,10,12-13,15-16,24-26,28,32H,4-6,8-9,17-20H2,1H3/t25-,26-,28-/m1/s1	C29H34N2O3	NRAVNVUUWRMRFK-STROYTFGSA-N				lincs	LSM-40806;	;formula	C29H34N2O3
chebi:112857				2-methyl-N-[(2-nitrophenyl)methylideneamino]-3-pyrazolecarboxamide		NQTWYHFMDIQHNF-UHFFFAOYSA-N	273.248	C12H11N5O3	CN1C(=CC=N1)C(=O)NN=CC2=CC=CC=C2[N+](=O)[O-]	InChI=1S/C12H11N5O3/c1-16-11(6-7-14-16)12(18)15-13-8-9-4-2-3-5-10(9)17(19)20/h2-8H,1H3,(H,15,18)				lincs	LSM-24267;	;formula	C12H11N5O3
chebi:85489				cis-3-enoyl-CoA(4-)		C25H35N7O17P3SR	(3Z)-enoyl-CoA(4-)	830.57100	(3Z)-enoyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C/[*]		chebi:58342		formula	C25H35N7O17P3SR
chebi:126740				1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-(4-morpholinyl)ethanone		COC1=CC=C(C=C1)C2=CC3=C(C=C2)N[C@@H]([C@@H]4[C@H]3N(CC4)C(=O)CN5CCOCC5)CO	C25H31N3O4	437.532	InChI=1S/C25H31N3O4/c1-31-19-5-2-17(3-6-19)18-4-7-22-21(14-18)25-20(23(16-29)26-22)8-9-28(25)24(30)15-27-10-12-32-13-11-27/h2-7,14,20,23,25-26,29H,8-13,15-16H2,1H3/t20-,23-,25-/m1/s1	VBHFXKMGVUKTSE-QFZRFWILSA-N				lincs	LSM-38303;	;formula	C25H31N3O4
chebi:107350				2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)thio]-N-(2-phenylethyl)acetamide		C1=CC=C(C=C1)CCNC(=O)CSC2=C(C(=C(C(=N2)N)C#N)C3=CC=CS3)C#N	InChI=1S/C21H17N5OS2/c22-11-15-19(17-7-4-10-28-17)16(12-23)21(26-20(15)24)29-13-18(27)25-9-8-14-5-2-1-3-6-14/h1-7,10H,8-9,13H2,(H2,24,26)(H,25,27)	C21H17N5OS2	SJUCPKDGHIEMPP-UHFFFAOYSA-N	419.526		chebi:35683		lincs	LSM-18704;	;formula	C21H17N5OS2
chebi:121562				2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-N-(1,1-dioxo-3-thiolanyl)-N-ethylacetamide		GNHAAOVZKNNSKU-UHFFFAOYSA-N	InChI=1S/C15H21N5O3S2/c1-4-19(12-5-6-25(22,23)9-12)13(21)8-24-15-17-14-16-10(2)7-11(3)20(14)18-15/h7,12H,4-6,8-9H2,1-3H3	C15H21N5O3S2	CCN(C1CCS(=O)(=O)C1)C(=O)CSC2=NN3C(=CC(=NC3=N2)C)C	383.492				lincs	LSM-33005;	;formula	C15H21N5O3S2
chebi:32357				trans-3-coumaric acid		164.15802	(E)-3-(3-hydroxyphenyl)-2-propenoic acid	(2E)-3-(3-hydroxyphenyl)prop-2-enoic acid	trans-3-Hydroxycinnamate	C9H8O3	OC(=O)\\C=C\\c1cccc(O)c1	trans-3-Hydroxycinnamic acid	3-Coumaric acid	KKSDGJDHHZEWEP-SNAWJCMRSA-N	m-Coumaric acid	m-Hydroxycinnamic acid	InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+	(2E)-3-(3-hydroxyphenyl)acrylic acid	(2E)-3-(3-hydroxyphenyl)-2-propenoic acid		chebi:47925		wikipedia	M-coumaric_acid;	;cas	14755-02-3	588-30-7;	;kegg	C12621;	;hmdb	HMDB01713;	;gmelin	2245631;	;formula	C9H8O3;	;beilstein	2084229;	;reaxys	2084229;	;pmid	22770225	15120569	22014177
chebi:9884				5-[bis(2-chloroethyl)amino]uracil		5-(di-2-chloroethyl)aminouracil	uracil nitrogen mustard	5-aminouracil mustard	5-[bis(2-chloroethyl)amino]-2,4(1H,3H)-pyrimidinedione	aminouracil mustard	5-N,N-bis(2-chloroethyl)aminouracil	InChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)	5-[bis(2-chloroethyl)amino]pyrimidine-2,4(1H,3H)-dione	5-[di(beta-chloroethyl)amino]uracil	ClCCN(CCCl)c1c[nH]c(=O)[nH]c1=O	IDPUKCWIGUEADI-UHFFFAOYSA-N	5-[bis(2-chloroethyl)amino]uracil	Uracil mustard	C8H11Cl2N3O2	252.09736				wikipedia	Uramustine;	;cas	66-75-1;	;kegg	C11686	D06265;	;formula	C8H11Cl2N3O2
chebi:31207				Amogastrin		C35H46N6O8S	Amogastrin				cas	16870-37-4;	;kegg	D01237;	;formula	C35H46N6O8S
chebi:117556				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenylphenyl)methyl]acetamide		COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	GRQDGDFBWRYOPG-ZOMOEZKFSA-N	516.586	InChI=1S/C30H32N2O6/c1-36-18-29(35)32-22-11-12-26-24(13-22)25-14-23(37-27(17-33)30(25)38-26)15-28(34)31-16-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-13,23,25,27,30,33H,14-18H2,1H3,(H,31,34)(H,32,35)/t23-,25+,27-,30-/m0/s1	C30H32N2O6				lincs	LSM-29005;	;formula	C30H32N2O6
chebi:96572				(2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[2-(2-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C28H36N4O3/c1-20-16-32(21(2)19-33)28(34)25-14-23(11-12-24-10-6-7-13-29-24)15-30-27(25)35-26(20)18-31(3)17-22-8-4-5-9-22/h6-7,10,13-15,20-22,26,33H,4-5,8-9,16-19H2,1-3H3/t20-,21-,26+/m1/s1	C28H36N4O3	CLQLHKYRPGBFMB-YPCDYVTLSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=N3)O[C@H]1CN(C)CC4CCCC4)[C@H](C)CO	476.611		chebi:35618		lincs	LSM-7951;	;formula	C28H36N4O3
chebi:5729				His-Leu		Histidylleucine	N-L-Histidyl-L-leucine	CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O	268.31220	L-His-L-Leu	HL	InChI=1S/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9-,10-/m0/s1	MMFKFJORZBJVNF-UWVGGRQHSA-N	L-histidyl-L-leucine	C12H20N4O3		chebi:46761		cas	7763-65-7;	;kegg	C05010;	;hmdb	HMDB28889;	;reaxys	90769;	;formula	C12H20N4O3
chebi:39339				(1S)-cis-(alphaS)-cypermethrin		InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20-/m1/s1	C22H19Cl2NO3	(S)-cyano(3-phenoxyphenyl)methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate	CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1	KAATUXNTWXVJKI-QWFCFKBJSA-N	416.29660		chebi:50351		beilstein	8347982;	;formula	C22H19Cl2NO3
chebi:33268				monoatomic nitrogen		N				formula	N
chebi:519990				12-epi-scalarin		12-epi-scalarin	InChI=1S/C27H40O5/c1-15(28)31-20-14-19-25(4)12-7-11-24(2,3)17(25)10-13-26(19,5)18-9-8-16-21(27(18,20)6)23(30)32-22(16)29/h8,17-21,23,30H,7,9-14H2,1-6H3/t17-,18-,19+,20+,21+,23+,25-,26-,27+/m0/s1	C27H40O5	(17a(1)R)-12beta-acetoxy-17a(1)-hydroxy-4,4,8,17,17abeta-pentamethyl-17a-homo-5alpha-androst-16-ene-17,17a(1)-carbolactone	[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC=C3C(=O)O[C@@H](O)[C@]43[H])[C@@]1(C)CCCC2(C)C	VLFJWLVMFJQJEU-VUZQMFHASA-N	444.60350				pmid	17988093;	;formula	C27H40O5
chebi:48520				xaliproden		381.43340	1,2,3,6-tetrahydro-1-(2-(2-naphthyl)ethyl)-4-(alpha,alpha,alpha-trifluoro-m-tolyl)pyridine	C24H22F3N	1-[2-(2-naphthyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine	InChI=1S/C24H22F3N/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18/h1-9,11,16-17H,10,12-15H2	FC(F)(F)c1cccc(c1)C1=CCN(CCc2ccc3ccccc3c2)CC1	1,2,3,6-tetrahydro-1-(2-(2-naphthalenyl)ethyl)-4-(3-(trifluoromethyl)phenyl)-pyridine	WJJYZXPHLSLMGE-UHFFFAOYSA-N	xaliproden				beilstein	8164054;	;lincs	LSM-3966;	;kegg	D06327;	;formula	C24H22F3N;	;cas	135354-02-8;	;patent	US4521428	EP101381
chebi:74233				(13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoA(4-)		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	XGEVUTCMPBIGMN-BNZYNTMKSA-J	(13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-coenzyme A(4-)	1160.15100	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(13Z,16Z,19Z,22Z,21Z)-octacosa-13,16,19,22,25-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	13cis,16cis,19cis,22cis,25cis-octacosapentaenoyl-CoA(4-)	(13Z,16Z,19Z,22Z,25Z)-octacosapentaenoyl-CoA	C28:5(omega-3)-CoA(4-)	InChI=1S/C49H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,36-38,42-44,48,59-60H,4,7,10,13,16,19-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1	C49H76N7O17P3S		chebi:77330		formula	C49H76N7O17P3S
chebi:128046				[(1S)-7-methoxy-2-methyl-1'-(4-methylphenyl)sulfonyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		469.598	IDTLSUBVBUIIPR-JOCHJYFZSA-N	C25H31N3O4S	CC1=CC=C(C=C1)S(=O)(=O)N2CCC3(CC2)CN([C@@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)C	InChI=1S/C25H31N3O4S/c1-17-4-7-19(8-5-17)33(30,31)28-12-10-25(11-13-28)16-27(2)22(15-29)24-23(25)20-9-6-18(32-3)14-21(20)26-24/h4-9,14,22,26,29H,10-13,15-16H2,1-3H3/t22-/m1/s1				lincs	LSM-39602;	;formula	C25H31N3O4S
chebi:17553		chebi:4881	chebi:14814	chebi:23980	chebi:14224	chebi:44681	chebi:12694		O-phosphoethanolamine		PEA	colamine phosphoric acid	monoaminoethyl phosphate	O-Phosphoethanolamine	ethanolamine O-phosphate	phosphoric acid 2-aminoethyl phenyl ester	InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)	O-phosphocolamine	phosphoryl-ethanolamine	mono(2-aminoethyl) phosphate	pEtN	EAP	2-amino-ethanol dihydrogen phosphate	2-amino-ethanol phosphate	phosphonoethanolamine	Phosphoethanolamine	colaminphosphoric acid	2-aminoethyl dihydrogen phosphate	NCCOP(O)(O)=O	141.06302	C2H8NO4P	PETN	SUHOOTKUPISOBE-UHFFFAOYSA-N	OPE	O-Phosphorylethanolamine	Ethanolamine phosphate	colamine phosphate	ethanolamine acid phosphate	PE				cas	1071-23-4;	;pdbechem	OPE;	;kegg	C00346;	;gmelin	663022;	;formula	C2H8NO4P;	;beilstein	1758916;	;drugbank	DB01738;	;reaxys	1758916;	;metacyc	PHOSPHORYL-ETHANOLAMINE;	;pmid	1112054	7791524
chebi:36091				cinnamates				chebi:35757		
chebi:39235				(R)-hydroprene		C17H30O2	266.41890	InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+/t15-/m1/s1	ethyl (2E,4E,7R)-3,7,11-trimethyldodeca-2,4-dienoate	CCOC(=O)\\C=C(C)\\C=C\\C[C@H](C)CCCC(C)C	FYQGBXGJFWXIPP-RCSINJDYSA-N		chebi:39234		beilstein	6844752;	;formula	C17H30O2
chebi:68307				hamayne Trifluoroacetic acid		OC(=O)C(F)(F)F.[H][C@]12C[C@@H](O)C=C[C@@]11[C@@H](O)CN2Cc2cc3OCOc3cc12	C18H18F3NO6	WDVRJTFINXXLSJ-RCGOWTHUSA-N	InChI=1S/C16H17NO4.C2HF3O2/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10;3-2(4,5)1(6)7/h1-3,5,10,14-15,18-19H,4,6-8H2;(H,6,7)/t10-,14-,15-,16-;/m0./s1	401.33380				pmid	21314165;	;formula	C18H18F3NO6
chebi:70236				Argutin E		InChI=1S/C34H48O8/c1-8-10-11-12-13-14-15-16-30(38)41-26-19-27-31(39-24(5)35)42-32(40-25(6)36)34(27)21-28(37)23(4)33(7,29(34)20-26)18-17-22(3)9-2/h9,13-17,19,23,26,28-29,31-32,37H,2,8,10-12,18,20-21H2,1,3-7H3/b14-13+,16-15-,22-17+/t23-,26+,28+,29+,31+,32-,33-,34-/m1/s1	(2R,5S,7S,8S,9S,10S,18R,19S)-18,19-diacetoxy-18,19-epoxy-2-[(2'Z,4'E)-decadienoyloxy]-7-hydroxycleroda-3,12(E),14-triene	C34H48O8	MIQKKZISSIYZBF-MXHFUZJLSA-N	[H][C@@]12C[C@@H](OC(=O)\\C=C/C=C/CCCCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13C[C@H](O)[C@@H](C)[C@@]2(C)C\\C=C(/C)C=C)OC(C)=O	584.74010				pmid	21067210;	;formula	C34H48O8
chebi:131119				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	539.667	InChI=1S/C29H41N5O5/c1-21-17-34(22(2)20-35)29(37)25-16-24(31-28(36)8-11-33-12-14-38-15-13-33)4-5-26(25)39-27(21)19-32(3)18-23-6-9-30-10-7-23/h4-7,9-10,16,21-22,27,35H,8,11-15,17-20H2,1-3H3,(H,31,36)/t21-,22-,27+/m1/s1	VXKDMLCNRLNBMM-LOYIFYEOSA-N	C29H41N5O5				lincs	LSM-42667;	;formula	C29H41N5O5
chebi:117203				4-(3-methoxyphenyl)-2-(4-phenyl-1-piperazinyl)-6-(trifluoromethyl)pyrimidine		InChI=1S/C22H21F3N4O/c1-30-18-9-5-6-16(14-18)19-15-20(22(23,24)25)27-21(26-19)29-12-10-28(11-13-29)17-7-3-2-4-8-17/h2-9,14-15H,10-13H2,1H3	LVYVUROZBDFRGK-UHFFFAOYSA-N	C22H21F3N4O	COC1=CC=CC(=C1)C2=CC(=NC(=N2)N3CCN(CC3)C4=CC=CC=C4)C(F)(F)F	414.424				lincs	LSM-28652;	;formula	C22H21F3N4O
chebi:125836				1-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C29H40N4O6	540.652	InChI=1S/C29H40N4O6/c1-18(2)30-29(36)31-23-7-9-24-22(11-23)12-28(35)33(20(4)16-34)13-19(3)27(39-24)15-32(5)14-21-6-8-25-26(10-21)38-17-37-25/h6-11,18-20,27,34H,12-17H2,1-5H3,(H2,30,31,36)/t19-,20+,27-/m0/s1	LBSHWJURJCXAHO-VKIDHGPPSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO				lincs	LSM-37403;	;formula	C29H40N4O6
chebi:75931				26-desglucoavenacoside B		LULJIKDTCPPZPH-LIBRINKRSA-N	(3beta,22S,25S)-3-{[6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranosyl]oxy}-22,25-epoxyfurost-5-en-26-ol	InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,19-55)74-51)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)66-47-43(72-44-37(61)35(59)32(56)21(2)65-44)39(63)41(30(18-54)69-47)70-46-40(64)42(34(58)29(17-53)68-46)71-45-38(62)36(60)33(57)28(16-52)67-45/h6,20-21,23-47,52-64H,7-19H2,1-5H3/t20-,21-,23-,24+,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45-,46-,47+,48-,49-,50-,51-/m0/s1	1063.18300	26-desgluco-avenacoside B	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@](C)(CO)O1	C51H82O23	(3beta,22S,25S)-26-hydroxy-22,25-epoxyfurost-5-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside	(22S,25S)-3beta-{beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-[alpha-L-rhamnosyl-(1->2)]-glucopyranosyloxy}-22,25-epoxyfurost-5-en-26-ol				agr	IND43989963;	;pmid	8000004;	;formula	C51H82O23
chebi:119920				2,4-dimethyl-5-[(2-methylphenyl)hydrazinylidene]-3-pyrrolecarboxylic acid ethyl ester		InChI=1S/C16H19N3O2/c1-5-21-16(20)14-11(3)15(17-12(14)4)19-18-13-9-7-6-8-10(13)2/h6-9,18H,5H2,1-4H3	CCOC(=O)C1=C(C(=NNC2=CC=CC=C2C)N=C1C)C	C16H19N3O2	285.342	NGMVJZIRSIMVNW-UHFFFAOYSA-N				lincs	LSM-31363;	;formula	C16H19N3O2
chebi:110159				acetic acid [(1R,5R,8S,12aR)-1-(3-furanyl)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f][2]benzopyran-5-yl] ester		470.599	InChI=1S/C28H38O6/c1-16(29)33-22-13-19-25(2,3)21(30)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)14-23(31)34-24(27)17-9-12-32-15-17/h9,12,14-15,18-19,21-22,24,30H,7-8,10-11,13H2,1-6H3/t18?,19?,21-,22+,24-,26?,27+,28?/m0/s1	C28H38O6	CC(=O)O[C@@H]1CC2C([C@H](CCC2(C3C1(C4=CC(=O)O[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C)O)(C)C	FJIIOEQLAAKWEL-VISHRWGOSA-N				lincs	LSM-21586;	;formula	C28H38O6
chebi:102452				N-[(2R,3R,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]propanamide		InChI=1S/C18H25FN2O4/c1-2-17(23)21-15-8-7-13(25-16(15)11-22)9-18(24)20-10-12-5-3-4-6-14(12)19/h3-6,13,15-16,22H,2,7-11H2,1H3,(H,20,24)(H,21,23)/t13-,15-,16+/m1/s1	352.401	CCC(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CC(=O)NCC2=CC=CC=C2F	C18H25FN2O4	BYMJCSXXYVSKMN-BMFZPTHFSA-N				lincs	LSM-13803;	;formula	C18H25FN2O4
chebi:51450				bosentan		bosentan	GJPICJJJRGTNOD-UHFFFAOYSA-N	4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl]benzenesulfonamide	COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1	p-tert-Butyl-N-(6-(2-hydroxyethoxy)-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl)benzenesulfonamide	bosentanum	4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl) benzenesulfornamide	InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)	C27H29N5O6S	551.61526		chebi:35358	chebi:15734		wikipedia	Bosentan;	;lincs	LSM-5825;	;kegg	D07538;	;formula	C27H29N5O6S;	;patent	US2986573;	;cas	147536-97-8;	;drugbank	DB00559
chebi:111890				4-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		491.602	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H33N3O6S/c1-16-13-25-17(2)15-33-22-11-6-18(12-21(22)24(28)27(3)14-23(16)32-5)26-34(29,30)20-9-7-19(31-4)8-10-20/h6-12,16-17,23,25-26H,13-15H2,1-5H3/t16-,17-,23+/m1/s1	C24H33N3O6S	ZTWKONBDQSNZML-QZMQVMSPSA-N		chebi:24995		lincs	LSM-23303;	;formula	C24H33N3O6S
chebi:31056				13-Deoxycarminomycin		13-Deoxycarminomycin	499.511	UHYFCDBUKBJSFA-JYFLSIMMSA-N	CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1	C26H29NO9	InChI=1S/C26H29NO9/c1-3-26(34)8-12-18(15(9-26)36-16-7-13(27)21(29)10(2)35-16)25(33)20-19(23(12)31)22(30)11-5-4-6-14(28)17(11)24(20)32/h4-6,10,13,15-16,21,28-29,31,33-34H,3,7-9,27H2,1-2H3/t10-,13-,15-,16-,21+,26-/m0/s1				cas	76034-18-9;	;kegg	C12428;	;formula	C26H29NO9
chebi:77996				N-oleoylsphingosine		N-(oleoyl)-ceramide	(9Z)-N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide	N-(9Z-octadecenoyl)-sphing-4-enine	563.93800	InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1	OBFSLMQLPNKVRW-RHPAUOISSA-N	N-[(9Z)-octadecenoyl]sphingosine	N-oleoylsphing-4-enine	N-(9Z-octadecenoyl)-ceramide	C18:1 Cer	N-[(9Z)-octadecenoyl]sphing-4-enine	C36H69NO3	Cer(d18:1/18:1(9Z))	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC(=O)CCCCCCC\\C=C/CCCCCCCC		chebi:52639		lipid_maps_instance	LMSP02010003;	;hmdb	HMDB04948;	;reaxys	6283861;	;formula	C36H69NO3;	;pmid	20089856
chebi:36669				1H-indazole		c1ccc2[nH]ncc2c1	InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)	BAXOFTOLAUCFNW-UHFFFAOYSA-N	indazole	118.13602	C7H6N2	1,2-diazaindene	1H-indazole	1H-benzopyrazole	2-azaindole		chebi:36671		cas	271-44-3;	;formula	C7H6N2
chebi:75239				1-acyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine zwitterion		1-acyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphoethanolamine zwitterion	1-acyl-2-(9Z)-hexadecenoyl-sn-phosphatidylethanolamine zwitterion	CCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[NH3+]	C22H41NO8PR	1-acyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphoethanolamine		chebi:64612		formula	C22H41NO8PR
chebi:51196				2,2,3,4-tetramethyloxetene		CC1=C(C)C(C)(C)O1	InChI=1S/C7H12O/c1-5-6(2)8-7(5,3)4/h1-4H3	2,2,3,4-tetramethyl-2H-oxete	C7H12O	ZDZUJEFODBVQAU-UHFFFAOYSA-N	112.16958				beilstein	1679892;	;formula	C7H12O
chebi:109069				N-[5-(4-morpholinylsulfonyl)-2-(1-pyrrolidinyl)phenyl]-2-oxo-1H-quinoline-4-carboxamide		C1CCN(C1)C2=C(C=C(C=C2)S(=O)(=O)N3CCOCC3)NC(=O)C4=CC(=O)NC5=CC=CC=C54	C24H26N4O5S	InChI=1S/C24H26N4O5S/c29-23-16-19(18-5-1-2-6-20(18)25-23)24(30)26-21-15-17(7-8-22(21)27-9-3-4-10-27)34(31,32)28-11-13-33-14-12-28/h1-2,5-8,15-16H,3-4,9-14H2,(H,25,29)(H,26,30)	BWGRZTGWWWUEFA-UHFFFAOYSA-N	482.554				lincs	LSM-20467;	;formula	C24H26N4O5S
chebi:87392				2-ethylhexyl acetate		2-Ethyl-1-hexanol acetate	C10H20O2	2-Ethylhexanyl acetate	2-ethylhexyl acetate	2-Ethylhexyl ethanoate	WOYWLLHHWAMFCB-UHFFFAOYSA-N	InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3	172.26460	CCCCC(CC)COC(C)=O		chebi:47622		cas	103-09-3;	;reaxys	1758321;	;formula	C10H20O2
chebi:88609				trans-2-dodecene		C12H24	trans-dodec-2-ene	(E)-2-dodecene	(2E)-dodec-2-ene	trans-2-dodecene	InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3,5H,4,6-12H2,1-2H3/b5-3+	ADOQBZAVKYCFOI-HWKANZROSA-N	C(CCCCCCCC)/C=C/C	168.319				cas	7206-13-5;	;hmdb	HMDB61819;	;pmid	22291900	23936137	24421258	18612520;	;formula	C12H24
chebi:51868				cis-azoxybenzene		C12H10N2O	[(E)-NNO-azoxy]benzene	InChI=1S/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10H/b14-13+	[O-]\\[N+](c1ccccc1)=N\\c1ccccc1	198.22068	GAUZCKBSTZFWCT-BUHFOSPRSA-N		chebi:51865		beilstein	1841836;	;reaxys	1841836;	;formula	C12H10N2O
chebi:94803				N-methyl-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-3-pyridinecarboxamide		464.542	CC(C)S(=O)(=O)C1=CC=CC=C1NC2=CC(=NC3=C2C=CN3)NC4=NC=C(C=C4)C(=O)NC	INAFQGYNNQIERK-UHFFFAOYSA-N	C23H24N6O3S	InChI=1S/C23H24N6O3S/c1-14(2)33(31,32)19-7-5-4-6-17(19)27-18-12-21(29-22-16(18)10-11-25-22)28-20-9-8-15(13-26-20)23(30)24-3/h4-14H,1-3H3,(H,24,30)(H3,25,26,27,28,29)				lincs	LSM-5982;	;formula	C23H24N6O3S
chebi:133670				p-cresol sulfate(1-)		4-tolyl sulfate(1-)	p-cresyl sulfate(1-)	187.194	4-methylphenyl sulfate	WGNAKZGUSRVWRH-UHFFFAOYSA-M	para-tolyl sulfate(1-)	para-cresol sulfate(1-)	p-cresol sulfate	para-cresyl sulfate(1-)	C7H7O4S	InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1	p-tolyl sulfate(1-)	C=1(C=CC(OS([O-])(=O)=O)=CC1)C		chebi:58958		reaxys	3668793;	;formula	C7H7O4S
chebi:53657				cefazolin(1-)		3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-3,4-didehydrocepham-4-carboxylate	[H][C@]12SCC(CSc3nnc(C)s3)=C(N1C(=O)[C@H]2NC(=O)Cn1cnnn1)C([O-])=O	C14H13N8O4S3	(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/p-1/t9-,12-/m1/s1	453.49900	MLYYVTUWGNIJIB-BXKDBHETSA-M		chebi:52440		beilstein	4241223;	;formula	C14H13N8O4S3
chebi:64551				fumiquinazoline C		InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(22(28)25-12)11-17-18(30)27-23(2,33-24)21-26-15-9-5-3-7-13(15)20(32)29(17)21/h3-10,12,17,22,25H,11H2,1-2H3,(H,27,30)/t12-,17+,22-,23-,24-/m0/s1	[H][C@]12N[C@@H](C)C(=O)N1c1ccccc1[C@@]21C[C@@H]2C(=O)N[C@@](C)(O1)c1nc3ccccc3c(=O)n21	443.45460	(1S,2'S,3S,5R,9a'S)-1,2'-dimethyl-1',9a'-dihydro-4H-spiro[1,5-(epiminomethano)[1,4]oxazepino[3,4-b]quinazoline-3,9'-imidazo[1,2-a]indole]-3',7,13(1H,2'H,5H)-trione	C24H21N5O4	POEYRUBMWIOMTB-LTQSKDJASA-N				pmid	21899262	12530882	22319557;	;formula	C24H21N5O4;	;reaxys	9096080
chebi:41670				6-ethyl-5-phenylpyrimidine-2,4-diamine		6-ethyl-5-phenylpyrimidine-2,4-diamine	[H]N([H])c1nc(N([H])[H])c(-c2c([H])c([H])c([H])c([H])c2[H])c(n1)C([H])([H])C([H])([H])[H]	XREDUPOVEQDQQS-UHFFFAOYSA-N	C12H14N4	InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)	214.26652				pdbechem	CP7;	;formula	C12H14N4
chebi:127933				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		590.734	C29H42N4O7S	InChI=1S/C29H42N4O7S/c1-20-17-33(21(2)19-34)29(36)25-16-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)40-22(3)8-6-7-15-39-27(20)18-32(4)41(5,37)38/h9-14,16,20-22,27,34H,6-8,15,17-19H2,1-5H3,(H,31,35)/t20-,21+,22+,27+/m0/s1	RGRLROMATPOZOC-HRGDABNKSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C		chebi:24995		lincs	LSM-39489;	;formula	C29H42N4O7S
chebi:133497				3-(2-methylthioethyl)malate(2-)		3-(2-methylthioethyl)malate	UZRMQJKPFRLIDG-UHFFFAOYSA-L	206.218	C7H10O5S	C(C(C([O-])=O)O)(CCSC)C(=O)[O-]	InChI=1S/C7H12O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2		chebi:133496	chebi:28965		metacyc	3-2-METHYLTHIOETHYLMALIC-ACID;	;formula	C7H10O5S
chebi:61649				cholesteryl 6-O-decanoyl-beta-D-galactoside		cholest-5-en-3beta-yl 6-O-decanoyl-beta-D-galactoside	cholesteryl 6-O-decanoyl-beta-D-galactopyranoside	703.04350	cholesteryl 6-O-capryl-beta-D-galactopyranoside	FOCCPGVCDPXOQU-DIDMLHEZSA-N	cholest-5-en-3beta-yl 6-O-decanoyl-beta-D-galactopyranoside	C43H74O7	InChI=1S/C43H74O7/c1-7-8-9-10-11-12-13-17-37(44)48-27-36-38(45)39(46)40(47)41(50-36)49-31-22-24-42(5)30(26-31)18-19-32-34-21-20-33(29(4)16-14-15-28(2)3)43(34,6)25-23-35(32)42/h18,28-29,31-36,38-41,45-47H,7-17,19-27H2,1-6H3/t29-,31+,32+,33-,34+,35+,36-,38+,39+,40-,41-,42+,43-/m1/s1	ACGal C10	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](COC(=O)CCCCCCCCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](C)CCCC(C)C		chebi:87658	chebi:61629		pmid	20143357;	;formula	C43H74O7;	;reaxys	20379966
chebi:111746				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		InChI=1S/C23H30N4O6S/c1-15-12-27(16(2)14-28)23(30)19-11-18(25-22(29)17-7-9-24-10-8-17)5-6-20(19)33-21(15)13-26(3)34(4,31)32/h5-11,15-16,21,28H,12-14H2,1-4H3,(H,25,29)/t15-,16-,21+/m0/s1	490.574	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	C23H30N4O6S	WMAXTMTUHGJOAC-CKJXQJPGSA-N		chebi:25529		lincs	LSM-23160;	;formula	C23H30N4O6S
chebi:42575				N(7)-methylformycin A		(1S)-1,4-anhydro-1-[7-(methylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-D-ribitol	2-HYDROXYMETHYL-5-(7-METHYLAMINO-3H-PYRAZOLO[4,3-D]PYRIMIDIN-3-YL)-TETRAHYDRO-FURAN-3,4-DIOL	281.26810	InChI=1S/C11H15N5O4/c1-12-11-7-5(13-3-14-11)6(15-16-7)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H,15,16)(H,12,13,14)/t4-,8-,9-,10+/m1/s1	C11H15N5O4	JRRNRCMIBCSOIH-LFAOKBQASA-N	CNc1ncnc2c(n[nH]c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O				beilstein	1022577;	;pdbechem	FM1;	;formula	C11H15N5O4
chebi:36591				1-acetylpiperidine		1-(piperidin-1-yl)ethan-1-one	N-Acetylpiperidin	N-acetylpiperidine	CC(=O)N1CCCCC1	KDISMIMTGUMORD-UHFFFAOYSA-N	C7H13NO	1-acetylpiperidine	methyl 1-piperidyl ketone	1-(1-piperidinyl)ethanone	127.18420	InChI=1S/C7H13NO/c1-7(9)8-5-3-2-4-6-8/h2-6H2,1H3		chebi:29347		cas	618-42-8;	;beilstein	109570;	;gmelin	26801;	;formula	C7H13NO
chebi:81429				1-epi-Fortimicin B		348.43840	InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/t6-,7+,8-,9+,10-,11-,12+,13+,14+,15+/m0/s1	CN[C@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2N)[C@H](C)N)[C@H](N)[C@H](O)[C@@H]1OC	C15H32N4O5	WFMQYKIRAVMXSU-ZUHZVTTJSA-N				kegg	C17978;	;formula	C15H32N4O5
chebi:109284				N'-[(3-bromo-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-2-(4-morpholinyl)-2-pyridin-4-ylacetohydrazide		CGMBFFUQSLRQMT-UHFFFAOYSA-N	C1COCCN1C(C2=CC=NC=C2)C(=O)NNC=C3C=C(C=CC3=O)Br	C18H19BrN4O3	419.273	InChI=1S/C18H19BrN4O3/c19-15-1-2-16(24)14(11-15)12-21-22-18(25)17(13-3-5-20-6-4-13)23-7-9-26-10-8-23/h1-6,11-12,17,21H,7-10H2,(H,22,25)				lincs	LSM-20681;	;formula	C18H19BrN4O3
chebi:109061				N3,N6-bis(2,5-dimethoxyphenyl)pyridazine-3,6-diamine		382.414	C20H22N4O4	COC1=CC(=C(C=C1)OC)NC2=NN=C(C=C2)NC3=C(C=CC(=C3)OC)OC	FNIFMQONEBLCKJ-UHFFFAOYSA-N	InChI=1S/C20H22N4O4/c1-25-13-5-7-17(27-3)15(11-13)21-19-9-10-20(24-23-19)22-16-12-14(26-2)6-8-18(16)28-4/h5-12H,1-4H3,(H,21,23)(H,22,24)		chebi:51681		lincs	LSM-20459;	;formula	C20H22N4O4
chebi:64490				4-nitrosobenzenesulfonamide		186.18800	C6H6N2O3S	4-nitrosobenzenesulfonamide	NS(=O)(=O)c1ccc(cc1)N=O	InChI=1S/C6H6N2O3S/c7-12(10,11)6-3-1-5(8-9)2-4-6/h1-4H,(H2,7,10,11)	NMCOEEKSSIVNAX-UHFFFAOYSA-N		chebi:35358		pmid	22342371;	;formula	C6H6N2O3S;	;reaxys	2692516
chebi:66038				(10E,12Z,15Z)-9-hydroxy-10,12,15-octadecatrienoic acid methyl ester		methyl (10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoate	CC\\C=C/C\\C=C/C=C/C(O)CCCCCCCC(=O)OC	308.45560	MTOOOXVLHAITCG-RUDXKNGCSA-N	InChI=1S/C19H32O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h4-5,7,9,12,15,18,20H,3,6,8,10-11,13-14,16-17H2,1-2H3/b5-4-,9-7-,15-12+	C19H32O3		chebi:4986		reaxys	2335185;	;formula	C19H32O3;	;pmid	10830513
chebi:87046				4alpha-formyl-4beta-methyl-5alpha-8-cholesten-3beta-ol		(3beta,4alpha,5alpha)-3-hydroxy-4-methylcholest-8-ene-4-carbaldehyde	C29H48O2	InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h18-20,22-23,25-26,31H,7-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1	4alpha-hydroxyformyl-4beta-methyl-5alpha-cholest-8-en-3beta-ol	428.69020	3beta-hydroxy-4-methyl-5alpha-cholest-8-ene-4alpha-carbaldehyde	WWTBBRMTEFBUND-WKYRUEGDSA-N	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3		chebi:131565	chebi:35348		hmdb	HMDB12168;	;metacyc	CPD-8612;	;formula	C29H48O2;	;lipid_maps_instance	LMST01010230
chebi:100700				(2R,3R,3aS,9bS)-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-1-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester		COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4F)[C@H]2N1CC5=CC=NC=C5)CO	C25H24FN3O4	449.475	SOHXSUHWQBDTJV-PJIZGREPSA-N	InChI=1S/C25H24FN3O4/c1-33-25(32)23-19(14-30)18-13-28-21(22(18)29(23)12-15-8-10-27-11-9-15)7-6-17(24(28)31)16-4-2-3-5-20(16)26/h2-11,18-19,22-23,30H,12-14H2,1H3/t18-,19-,22+,23-/m1/s1		chebi:46874		lincs	LSM-12074;	;formula	C25H24FN3O4
chebi:98497				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-2-ylmethyl)acetamide		C21H25N3O6S	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=N4	JZVGIVMTJSWJDH-DOSUHQCWSA-N	447.507	InChI=1S/C21H25N3O6S/c1-31(27,28)24-13-5-6-18-16(8-13)17-9-15(29-19(12-25)21(17)30-18)10-20(26)23-11-14-4-2-3-7-22-14/h2-8,15,17,19,21,24-25H,9-12H2,1H3,(H,23,26)/t15-,17-,19+,21+/m1/s1		chebi:35358		lincs	LSM-9876;	;formula	C21H25N3O6S
chebi:100949				2-[(2S,4aR,12aR)-8-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C33H40N6O6	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@H](O4)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6)N(C3=O)C	616.709	InChI=1S/C33H40N6O6/c1-20-31(21(2)45-37-20)36-33(42)35-23-9-12-28-26(15-23)32(41)38(3)27-11-10-25(44-29(27)19-43-28)16-30(40)34-24-13-14-39(18-24)17-22-7-5-4-6-8-22/h4-9,12,15,24-25,27,29H,10-11,13-14,16-19H2,1-3H3,(H,34,40)(H2,35,36,42)/t24-,25+,27-,29+/m1/s1	JZQJXXSKGFWMTL-IMBSVQIASA-N				lincs	LSM-12322;	;formula	C33H40N6O6
chebi:119680				N-[[(2R,3S)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		LKPBUWUQVMPFSV-SVMVAKDDSA-N	C25H35N5O5S	517.643	InChI=1S/C25H35N5O5S/c1-17-12-30(18(2)15-31)25(32)21-10-20(19-8-6-5-7-9-19)11-26-24(21)35-22(17)13-29(4)36(33,34)23-14-28(3)16-27-23/h8,10-11,14,16-18,22,31H,5-7,9,12-13,15H2,1-4H3/t17-,18+,22-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@H](C)CO		chebi:35618		lincs	LSM-31125;	;formula	C25H35N5O5S
chebi:124419				1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-10-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C31H39N5O5/c1-19(2)32-31(40)35(5)17-27-20(3)16-36(21(4)18-37)29(38)24-13-9-15-26(28(24)41-27)34-30(39)33-25-14-8-11-22-10-6-7-12-23(22)25/h6-15,19-21,27,37H,16-18H2,1-5H3,(H,32,40)(H2,33,34,39)/t20-,21+,27+/m0/s1	561.673	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	MWRGLXXMTKHKJE-FYQCMVGJSA-N	C31H39N5O5				lincs	LSM-35861;	;formula	C31H39N5O5
chebi:77177				alpha-NADPH(4-)		alpha-NADPH	ACFIXJIJDZMPPO-OPDHFMQKSA-J	741.39130	C21H26N7O17P3	NC(=O)C1=CN(C=CC1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-4/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1				metacyc	CPD-16005;	;formula	C21H26N7O17P3
chebi:109728				6-(butylsulfamoyl)-N-(2,2-dimethoxyethyl)-2-thiophen-2-yl-4-quinolinecarboxamide		InChI=1S/C22H27N3O5S2/c1-4-5-10-24-32(27,28)15-8-9-18-16(12-15)17(22(26)23-14-21(29-2)30-3)13-19(25-18)20-7-6-11-31-20/h6-9,11-13,21,24H,4-5,10,14H2,1-3H3,(H,23,26)	477.600	CCCCNS(=O)(=O)C1=CC2=C(C=C1)N=C(C=C2C(=O)NCC(OC)OC)C3=CC=CS3	YLXOIVVLOFESKD-UHFFFAOYSA-N	C22H27N3O5S2				lincs	LSM-21156;	;formula	C22H27N3O5S2
chebi:119440				LSM-30889		486.603	C30H34N2O4	InChI=1S/C30H34N2O4/c1-21-17-32(22(2)19-33)30(35)27-16-10-9-15-26(27)25-14-8-7-13-24(25)20-36-28(21)18-31(3)29(34)23-11-5-4-6-12-23/h4-16,21-22,28,33H,17-20H2,1-3H3/t21-,22+,28+/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=CC=C4)[C@H](C)CO	QXIWLMKZHSHPSY-PFPZSTESSA-N		chebi:22702		lincs	LSM-30889;	;formula	C30H34N2O4
chebi:121831				2,2-dibromo-1-methyl-N-(2-naphthalenyl)-1-cyclopropanecarboxamide		C15H13Br2NO	383.077	CC1(CC1(Br)Br)C(=O)NC2=CC3=CC=CC=C3C=C2	HPWXIQNJBDNUCU-UHFFFAOYSA-N	InChI=1S/C15H13Br2NO/c1-14(9-15(14,16)17)13(19)18-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,9H2,1H3,(H,18,19)				lincs	LSM-33274;	;formula	C15H13Br2NO
chebi:95360				3-carboxy-1-[(3-carboxy-2-oxido-1-naphthalenyl)methyl]-2-naphthalenolate 2-[2-(2,5-dimethyl-1-phenyl-3-pyrrolyl)ethyl]-N,N,1-trimethyl-6-quinolin-1-iumamine hydrate		InChI=1S/2C26H30N3.C23H16O6.H2O/c2*1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;/h2*6-10,12,14-18H,11,13H2,1-5H3;1-10,24-25H,11H2,(H,26,27)(H,28,29);1H2/q2*+1;;/p-2	C75H76N6O7	ZUTOEUQXOJGDCJ-UHFFFAOYSA-L	1173.445	CC1=CC(=C(N1C2=CC=CC=C2)C)CCC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.CC1=CC(=C(N1C2=CC=CC=C2)C)CCC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)[O-])[O-])C(=O)O.O		chebi:25483		lincs	LSM-6739;	;formula	C75H76N6O7
chebi:127130				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C26H33F3N4O6S/c1-16-13-33(17(2)15-34)24(35)12-18-11-21(9-10-22(18)39-23(16)14-32(3)40(4,37)38)31-25(36)30-20-7-5-19(6-8-20)26(27,28)29/h5-11,16-17,23,34H,12-15H2,1-4H3,(H2,30,31,36)/t16-,17-,23-/m1/s1	C26H33F3N4O6S	586.626	HZSXZCOBWRAVOF-SEPYTNNBSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO				lincs	LSM-38692;	;formula	C26H33F3N4O6S
chebi:123744				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C22H31N5O5	445.513	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CNC)[C@H](C)CO	InChI=1S/C22H31N5O5/c1-12-10-27(13(2)11-28)21(29)17-8-16(6-7-18(17)31-19(12)9-23-5)24-22(30)25-20-14(3)26-32-15(20)4/h6-8,12-13,19,23,28H,9-11H2,1-5H3,(H2,24,25,30)/t12-,13-,19-/m1/s1	HGTBFUICODGLJG-VLXJIEOASA-N		chebi:35618		lincs	LSM-35186;	;formula	C22H31N5O5
chebi:59590				clorazepic acid anion		7-chloro-2,3-dihydro-2,2-dihydroxy-5-phenyl-1H-1,4-benzodiazepine-3-carboxylate	313.71500	InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)/p-1	clorazepate	7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate	[O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O	XDDJGVMJFWAHJX-UHFFFAOYSA-M	C16H10ClN2O3		chebi:35757		beilstein	8125954;	;formula	C16H10ClN2O3
chebi:82149				TEPP		IDCBOTIENDVCBQ-UHFFFAOYSA-N	Tetraethyl pyrophosphate	290.18770	InChI=1S/C8H20O7P2/c1-5-11-16(9,12-6-2)15-17(10,13-7-3)14-8-4/h5-8H2,1-4H3	C8H20O7P2	CCOP(=O)(OCC)OP(=O)(OCC)OCC				cas	107-49-3;	;kegg	C19017;	;formula	C8H20O7P2
chebi:19310				2,3-dibromo-1-propanol		QWVCIORZLNBIIC-UHFFFAOYSA-N	InChI=1S/C3H6Br2O/c4-1-3(5)2-6/h3,6H,1-2H2	2,3-dibromo-1-propanol	2,3-Dibromopropanol	OCC(Br)CBr		chebi:26279		cas	96-13-9;	;um-bbd_compid	c0623;	;kegg	C19224
chebi:96961				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylmethanesulfonamide		C17H31N5O5S	InChI=1S/C17H31N5O5S/c1-13-8-22(14(2)11-23)17(24)6-5-7-21-9-15(18-19-21)12-27-16(13)10-20(3)28(4,25)26/h9,13-14,16,23H,5-8,10-12H2,1-4H3/t13-,14+,16-/m1/s1	PUHFBKBPROGAIN-IJEWVQPXSA-N	417.525	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8340;	;formula	C17H31N5O5S
chebi:65741				4'-O-demethylknipholone-4'-O-beta-D-glucopyranoside		AOJYFODHRHWWEN-GQUXZSRASA-N	O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC(=C(C=3C4=C(C(=O)C5=C(C=CC=C5C4=O)O)C(=CC3C)O)C(=C2C(=O)C)O)O	582.510	InChI=1S/C29H26O13/c1-9-6-13(33)21-22(23(35)11-4-3-5-12(32)19(11)26(21)38)17(9)20-14(34)7-15(18(10(2)31)25(20)37)41-29-28(40)27(39)24(36)16(8-30)42-29/h3-7,16,24,27-30,32-34,36-37,39-40H,8H2,1-2H3/t16-,24-,27+,28-,29-/m1/s1	C29H26O13	2-acetyl-4-(4,5-dihydroxy-2-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl)-3,5-dihydroxyphenyl beta-D-glucopyranoside		chebi:51867	chebi:76224	chebi:22798	chebi:37484		pmid	12193014;	;formula	C29H26O13;	;reaxys	10140237
chebi:36504				5-carboxypenta-2,4-dienoate		TXXHDPDFNKHHGW-UHFFFAOYSA-M	[H]C(C=C([H])C(O)=O)=CC([O-])=O	141.10150	InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-1	C6H5O4		chebi:35695		formula	C6H5O4
chebi:128095				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methylbenzenesulfonamide		551.699	InChI=1S/C30H37N3O5S/c1-21-10-13-26(14-11-21)39(36,37)31-25-12-15-28-27(16-25)30(35)33(23(3)20-34)17-22(2)29(38-28)19-32(4)18-24-8-6-5-7-9-24/h5-16,22-23,29,31,34H,17-20H2,1-4H3/t22-,23-,29+/m0/s1	C30H37N3O5S	CRQBJZYLFKMVFS-SBZVUBOMSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO		chebi:35358		lincs	LSM-39651;	;formula	C30H37N3O5S
chebi:124815				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		C1CC1C(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3	InChI=1S/C15H19N3O4S/c19-8-12-11(17-14(21)9-1-2-9)4-3-10(22-12)7-13(20)18-15-16-5-6-23-15/h3-6,9-12,19H,1-2,7-8H2,(H,17,21)(H,16,18,20)/t10-,11+,12-/m1/s1	RVRNWRREFDZYAW-GRYCIOLGSA-N	C15H19N3O4S	337.396				lincs	LSM-36257;	;formula	C15H19N3O4S
chebi:31397				Ciclesonide		Ciclesonide	C32H44O7				cas	126544-47-6;	;kegg	D01703;	;formula	C32H44O7
chebi:94206				2,5-dimethyl-1-(phenylmethyl)pyrrole-3,4-dicarboxaldehyde		InChI=1S/C15H15NO2/c1-11-14(9-17)15(10-18)12(2)16(11)8-13-6-4-3-5-7-13/h3-7,9-10H,8H2,1-2H3	CC1=C(C(=C(N1CC2=CC=CC=C2)C)C=O)C=O	C15H15NO2	RECJWNWZVDPHTR-UHFFFAOYSA-N	241.286		chebi:33855		lincs	LSM-4827;	;formula	C15H15NO2
chebi:122523				1-(3,5-dichlorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H30Cl2N4O4	509.426	WLELUPNUISGFRW-ZCCHDVMBSA-N	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C24H30Cl2N4O4/c1-14-11-27-15(2)13-34-21-10-18(5-6-20(21)23(31)30(3)12-22(14)33-4)28-24(32)29-19-8-16(25)7-17(26)9-19/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15+,22-/m1/s1		chebi:24995		lincs	LSM-33966;	;formula	C24H30Cl2N4O4
chebi:97625				2-[(3R,6aS,8R,10aS)-3-hydroxy-1-(pyridine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		CCNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2C(=O)C3=CC=CC=N3)O	InChI=1S/C19H27N3O5/c1-2-20-18(24)9-14-6-7-16-17(27-14)12-26-11-13(23)10-22(16)19(25)15-5-3-4-8-21-15/h3-5,8,13-14,16-17,23H,2,6-7,9-12H2,1H3,(H,20,24)/t13-,14-,16+,17-/m1/s1	377.436	C19H27N3O5	XTMFCURZJJHNFP-TXCZRRACSA-N		chebi:26420	chebi:33859		lincs	LSM-9004;	;formula	C19H27N3O5
chebi:88698				LysoPC(18:3(6Z,9Z,12Z))		LyPC(18:3w6/0:0)	LyPC(18:3/0:0)	C26H48NO7P	MRTUWVDDQVMUCR-ACHCNROVSA-N	Lysophosphatidylcholine(18:3w6/0:0)	517.637	LPC(18:3w6/0:0)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(O)[H])OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,15-16,25,28H,5-8,11,14,17-24H2,1-4H3/b10-9-,13-12-,16-15-/t25-/m1/s1	LysoPC(18:3/0:0)	1-g-Linolenoyl-glycero-3-phosphocholine	1-gamma-Linolenoyl-glycero-3-phosphocholine	Lysophosphatidylcholine(18:3/0:0)	LysoPC(18:3n6/0:0)	(2-{[(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	LyPC(18:3n6/0:0)	LPC(18:3)	Lysophosphatidylcholine(18:3)	LPC(18:3/0:0)	LysoPC(18:3)	LPC(18:3n6/0:0)	LyPC(18:3)	Lysophosphatidylcholine(18:3n6/0:0)	LysoPC(18:3w6/0:0)		chebi:60479		wikipedia	Lecithin;	;hmdb	HMDB10387;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C26H48NO7P;	;pmid	18953024
chebi:16793		chebi:25200	chebi:5714	chebi:13370	chebi:25199	chebi:49640		mercury(2+)		mercury(2+) ion	Hg(2+)	mercury(II) cation	mercuric ion	Hg	BQPIGGFYSBELGY-UHFFFAOYSA-N	mercury(2+)	200.59000	InChI=1S/Hg/q+2	[Hg++]	MERCURY (II) ION	Hg2+	mercury(II)	Mercuric ion				um-bbd_compid	c0096;	;pdbechem	HG;	;kegg	C00703;	;formula	Hg
chebi:129722				N-[(3R,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		C36H55N3O6S	YKADZYQVAJPHMU-XXMCNVCZSA-N	InChI=1S/C36H55N3O6S/c1-26-14-17-32(18-15-26)46(42,43)37-31-16-19-34-33(21-31)36(41)39(28(3)25-40)22-27(2)35(44-20-10-9-11-29(4)45-34)24-38(5)23-30-12-7-6-8-13-30/h14-19,21,27-30,35,37,40H,6-13,20,22-25H2,1-5H3/t27-,28+,29+,35-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CCCCC4	657.906		chebi:24995		lincs	LSM-41273;	;formula	C36H55N3O6S
chebi:62238				L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate		503.64600	InChI=1S/C26H48O9/c1-4-6-8-10-12-14-19(16-21(27)28)34-22(29)17-20(15-13-11-9-7-5-2)35-26-25(32)24(31)23(30)18(3)33-26/h18-20,23-26,30-32H,4-17H2,1-3H3,(H,27,28)/p-1/t18-,19?,20?,23-,24+,25+,26-/m0/s1	C26H47O9	CCCCCCCC(CC(=O)OC(CCCCCCC)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	PPMPLIBYTIWXPG-MSJADDGSSA-M	L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate		chebi:35757		formula	C26H47O9
chebi:109268				2-cyano-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide		C1=C(C=C(C(=C1[N+](=O)[O-])NNC(=O)CC#N)[N+](=O)[O-])C(F)(F)F	C10H6F3N5O5	InChI=1S/C10H6F3N5O5/c11-10(12,13)5-3-6(17(20)21)9(7(4-5)18(22)23)16-15-8(19)1-2-14/h3-4,16H,1H2,(H,15,19)	333.181	NOWASIRLKQFITN-UHFFFAOYSA-N				lincs	LSM-20665;	;formula	C10H6F3N5O5
chebi:109929				1-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-phenylurea		537.672	InChI=1S/C29H35N3O5S/c1-20-10-12-23(13-11-20)24-14-15-28-26(16-24)37-27(21(2)17-32(22(3)19-33)38(28,35)36)18-31(4)29(34)30-25-8-6-5-7-9-25/h5-16,21-22,27,33H,17-19H2,1-4H3,(H,30,34)/t21-,22+,27-/m0/s1	SOAPYNAROURGPA-XXAUWVGASA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO	C29H35N3O5S				lincs	LSM-21356;	;formula	C29H35N3O5S
chebi:85645				p-nitrophenyl palmitate		InChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(24)27-21-18-16-20(17-19-21)23(25)26/h16-19H,2-15H2,1H3	C22H35NO4	CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+]([O-])=O	(4-nitrophenyl) hexadecanoate	p-nitrophenyl hexadecanoate	Hexadecanoic acid 4-nitrophenyl ester	para-nitrophenyl palmitate	paranitrophenyl palmitate	377.51760	4-nitrophenyl hexadecanoate	LVZSQWIWCANHPF-UHFFFAOYSA-N	4-Nitrophenyl palmitate		chebi:25835		beilstein	1891754;	;pdbechem	PNR;	;formula	C22H35NO4;	;cas	1492-30-4;	;pmid	25765304	25643732	25388475	24879090;	;reaxys	1891754
chebi:58382				5-ammoniopentanamide		5-ammoniopentanamide cation	C5H13N2O	5-amino-5-oxopentan-1-aminium	5-ammmoniovaleramide	OTIAVLWNTIXJDO-UHFFFAOYSA-O	4-carbamoylbutan-1-aminium	InChI=1S/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)/p+1	NC(=O)CCCC[NH3+]	117.16950	5-ammmoniovaleramide cation				formula	C5H13N2O
chebi:112736				N-[3-[(4-chlorophenyl)methylthio]-1H-1,2,4-triazol-5-yl]-4-cyanobenzamide		XENLBTASNXDTDF-UHFFFAOYSA-N	C1=CC(=CC=C1CSC2=NNC(=N2)NC(=O)C3=CC=C(C=C3)C#N)Cl	369.830	C17H12ClN5OS	InChI=1S/C17H12ClN5OS/c18-14-7-3-12(4-8-14)10-25-17-21-16(22-23-17)20-15(24)13-5-1-11(9-19)2-6-13/h1-8H,10H2,(H2,20,21,22,23,24)		chebi:22702		lincs	LSM-24146;	;formula	C17H12ClN5OS
chebi:50950				titanocene		FQYFLFUZRJOLBC-UHFFFAOYSA-N	bis(eta(5)-cyclopentadienyl)titanium(II)	Ti(Cp)2	C10H10Ti	InChI=1S/2C5H5.Ti/c2*1-2-4-5-3-1;/h2*1-5H;	C12C3C4C5C1[Ti]23451234C5C1C2C3C45	bis(eta(5)-cyclopentadienyl)titanium	178.05300	[Ti(eta(5)-C5H5)2]				cas	1271-29-0;	;gmelin	165034;	;reaxys	15444905;	;formula	C10H10Ti
chebi:15561		chebi:10458	chebi:23265	chebi:23271	chebi:12789		cis-1,2-dihydronaphthalene-1,2-diol		cis-1,2-dihydro-1,2-naphthalenediol	(1R,2S)-rel- 1,2-dihydro-1,2-naphthalenediol	cis-1,2-Dihydronaphthalene-1,2-diol	rel-(1R,2S)-1,2-dihydronaphthalene-1,2-diol	cis-1,2-dihydroxy-1,2-dihydronaphthalene	C10H10O2		chebi:28516		beilstein	10079827;	;um-bbd_compid	c0334;	;kegg	C04314;	;formula	C10H10O2;	;cas	31966-70-8
chebi:130527				1-[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(2-pyridinyl)ethanone		446.585	InChI=1S/C27H34N4O2/c1-29(2)15-7-8-21-10-12-22(13-11-21)27-24-19-30(16-5-6-17-31(24)25(27)20-32)26(33)18-23-9-3-4-14-28-23/h3-4,9-14,24-25,27,32H,5-6,15-20H2,1-2H3/t24-,25-,27-/m0/s1	C27H34N4O2	QDVYWOGHSHKQHP-KLJDGLGGSA-N	CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CC=CC=N4				lincs	LSM-42076;	;formula	C27H34N4O2
chebi:77623				1-palmitoyl-2-oleoyl-3-stearoyl-sn-glycerol		1-Palmitoyl-2-oleoyl-3-stearoylglycerol	1-Hexadecanoyl-2-(9Z-octadecenoyl)-3-octadecanoylglycerol	TG(52:1)	1-hexadecanoyl-2-(9Z)-octadecenoyl-3-octadecanoyl-sn-glycerol	Triacylglycerol(16:0/18:1/18:0)	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	861.41070	QXPXMOHHFYONAC-FEKLXSIDSA-N	Triacylglycerol(52:1)	1-(hexadecanyloxy)-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate	1-(palmitoyloxy)-3-(stearoyloxy)propan-2-yl (9Z)-octadec-9-enoate	Glycerol 1-octadecanoate 2-(9Z-octadecenoate) 3-hexadecanoate	TAG(52:1)	InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h26,28,52H,4-25,27,29-51H2,1-3H3/b28-26-/t52-/m1/s1	TG(16:0/18:1(9Z)/18:0)	TG(16:0/18:1/18:0)	C55H104O6		chebi:64615		hmdb	HMDB44110;	;pmid	9442064;	;formula	C55H104O6;	;reaxys	2231022
chebi:96237				4-[(4R,5R)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-2-methyl-3-butyn-2-ol		DFIFSWMEHHNDQD-FHAGJXEFSA-N	518.643	C27H35FN2O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)(C)O)O[C@H]1CN(C)CC3=CC=C(C=C3)F)[C@H](C)CO	InChI=1S/C27H35FN2O5S/c1-19-15-30(20(2)18-31)36(33,34)26-11-8-21(12-13-27(3,4)32)14-24(26)35-25(19)17-29(5)16-22-6-9-23(28)10-7-22/h6-11,14,19-20,25,31-32H,15-18H2,1-5H3/t19-,20-,25+/m1/s1				lincs	LSM-7616;	;formula	C27H35FN2O5S
chebi:119323				LSM-30772		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)C5=CC=CC=C5N2C)[C@H](C)CO	C34H39N3O5	InChI=1S/C34H39N3O5/c1-22-17-37(23(2)20-38)33(39)32-31(28-11-7-8-12-29(28)36(32)4)27-10-6-5-9-26(27)21-42-30(22)19-35(3)18-24-13-15-25(16-14-24)34(40)41/h5-16,22-23,30,38H,17-21H2,1-4H3,(H,40,41)/t22-,23+,30+/m0/s1	569.692	YIOWAERVOJZIKA-DDFCPOBKSA-N		chebi:46867		lincs	LSM-30772;	;formula	C34H39N3O5
chebi:125485				4,6-dioxo-1H-1,3,5-triazine-2-carboxamide		InChI=1S/C4H4N4O3/c5-1(9)2-6-3(10)8-4(11)7-2/h(H2,5,9)(H2,6,7,8,10,11)	C1(=NC(=O)NC(=O)N1)C(=O)N	HJXJVORILFDIOT-UHFFFAOYSA-N	C4H4N4O3	156.100				lincs	LSM-36983;	;formula	C4H4N4O3
chebi:84454				3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate		3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate	C43H63O4	InChI=1S/C43H64O4/c1-32(2)16-10-17-33(3)18-11-19-34(4)20-12-21-35(5)22-13-23-36(6)24-14-25-37(7)26-15-27-38(8)28-29-39-30-40(43(45)46)31-41(47-9)42(39)44/h16,18,20,22,24,26,28,30-31,44H,10-15,17,19,21,23,25,27,29H2,1-9H3,(H,45,46)/p-1/b33-18+,34-20+,35-22+,36-24+,37-26+,38-28+	3-heptaprenyl-4-hydroxy-5-methoxybenzoate	643.95850	COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O)C([O-])=O	KYBJQEICWVEWIL-TUUMQRACSA-M	3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-4-hydroxy-5-methoxybenzoate		chebi:84443		metacyc	CPD-9904;	;formula	C43H63O4
chebi:126961				N-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-(2-thiazolyl)benzamide		548.698	C30H36N4O4S	InChI=1S/C30H36N4O4S/c1-19-15-34(20(2)18-35)30(37)24-5-4-6-25(27(24)38-26(19)17-33(3)16-21-7-8-21)32-28(36)22-9-11-23(12-10-22)29-31-13-14-39-29/h4-6,9-14,19-21,26,35H,7-8,15-18H2,1-3H3,(H,32,36)/t19-,20-,26+/m1/s1	ZMTMHMYHYVDBMT-KYTVRQNUSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@H]1CN(C)CC5CC5)[C@H](C)CO		chebi:22702		lincs	LSM-38524;	;formula	C30H36N4O4S
chebi:32444				(methylsulfonyl)acetonitrile		C3H5NO2S	FOTRKCAZUSJCQD-UHFFFAOYSA-N	119.14334	methylsulfonylacetonitrile	(methylsulfonyl)acetonitrile	CS(=O)(=O)CC#N	mesylacetonitrile	methanesulfonylacetonitrile	InChI=1S/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H3		chebi:80291		cas	2274-42-2;	;beilstein	969929;	;formula	C3H5NO2S
chebi:65029				trihydroxycyclohexanone		trihydroxycyclohexanones		chebi:24693		
chebi:50725				2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate		2,3-digeranylgeranyl sn-G-1-P	WHMXLRRVANEOOG-MVFIEKMPSA-N	2,3-Digeranylgeranyl sn-glycerol 1-phosphate	2,3-Bis-O-(geranylgeranyl)-sn-glycerol-1-phosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@@H](COP(O)(O)=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	(2S)-2,3-bis{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}propyl dihydrogen phosphate	InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m0/s1	C43H73O6P	717.00988		chebi:16266		beilstein	6168771;	;kegg	C04638;	;formula	C43H73O6P
chebi:119016				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]ethyl]-3-oxanyl]propanamide		417.423	CCC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CCNC(=O)NC2=CC=C(C=C2)C(F)(F)F	C19H26F3N3O4	IVJDFQRYYIVNGV-ARFHVFGLSA-N	InChI=1S/C19H26F3N3O4/c1-2-17(27)25-15-8-7-14(29-16(15)11-26)9-10-23-18(28)24-13-5-3-12(4-6-13)19(20,21)22/h3-6,14-16,26H,2,7-11H2,1H3,(H,25,27)(H2,23,24,28)/t14-,15+,16+/m0/s1				lincs	LSM-30465;	;formula	C19H26F3N3O4
chebi:33036				bis(acetylacetonato)chromium		[Cr(acac)2]	C10H14CrO4	[CrAcac2]	bis(pentane-2,4-dionato-O,O')chromium	bis(2,4-dioxopentan-3-ido)chromium	InChI=1S/2C5H7O2.Cr/c2*1-4(6)3-5(2)7;/h2*3H,1-2H3;/q2*-1;+2	CC1=[O][Cr++]2([O]=C(C)[CH-]1)[O]=C(C)[CH-]C(C)=[O]2	250.21186	chromium(II) 2,4-dioxopentan-3-ide	JCHSWVKCCGSOCY-UHFFFAOYSA-N				cas	14024-50-1;	;gmelin	487208;	;molbase	409;	;formula	C10H14CrO4
chebi:60221				Ac-Asp-N(6)-[2-(trifluoromethyl)benzoyl]-KATIGFEVQEE		N-ethanoyl-L-alpha-aspartyl-N(6)-[2-(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	GVAFOFHPDRTLAV-NWJDGMQSSA-N	N-acetyl-L-alpha-aspartyl-N(6)-{[2-(trifluoromethyl)phenyl]carbonyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	1579.58250	N-acetyl-L-alpha-aspartyl-N(6)-[2-(trifluoromethyl)benzoyl]-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccccc1C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	N-acetyl-L-alpha-aspartyl-N(6)-[2-(trifluoromethyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	InChI=1S/C69H97F3N14O25/c1-8-34(4)55(85-67(109)56(36(6)87)86-57(99)35(5)76-59(101)41(79-64(106)47(31-53(97)98)77-37(7)88)20-14-15-29-74-58(100)39-18-12-13-19-40(39)69(70,71)72)65(107)75-32-49(90)78-46(30-38-16-10-9-11-17-38)63(105)81-44(23-27-51(93)94)62(104)84-54(33(2)3)66(108)82-42(21-25-48(73)89)60(102)80-43(22-26-50(91)92)61(103)83-45(68(110)111)24-28-52(95)96/h9-13,16-19,33-36,41-47,54-56,87H,8,14-15,20-32H2,1-7H3,(H2,73,89)(H,74,100)(H,75,107)(H,76,101)(H,77,88)(H,78,90)(H,79,106)(H,80,102)(H,81,105)(H,82,108)(H,83,103)(H,84,104)(H,85,109)(H,86,99)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,110,111)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1	C69H97F3N14O25	N-acetyl-L-alpha-aspartyl-N(6)-[2-(trifluoroformyl)benzoyl]-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu		chebi:15841	chebi:46895		pmid	11509645;	;formula	C69H97F3N14O25
chebi:73285				3-iodo-4-aminobenzyl-5'-N-methylcarboxamidoadenosine		(2S,3S,4R,5R)-5-{6-[(4-amino-3-iodobenzyl)amino]-9H-purin-9-yl}-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide	525.30040	N(6)-(4-amino-3-iodobenzyl)-adenosine-5'-N-methyluronamide	InChI=1S/C18H20IN7O4/c1-21-17(29)14-12(27)13(28)18(30-14)26-7-25-11-15(23-6-24-16(11)26)22-5-8-2-3-10(20)9(19)4-8/h2-4,6-7,12-14,18,27-28H,5,20H2,1H3,(H,21,29)(H,22,23,24)/t12-,13+,14-,18+/m0/s1	C18H20IN7O4	I-AB-MECA	LOGOEBMHHXYBID-MOROJQBDSA-N	CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(N)c(I)c3)ncnc12	N(6)-(3-iodo-4-aminobenzyl)-adenosine-5'-N-methyluronamide	AB-MECA		chebi:22260	chebi:29347		reaxys	6832347;	;formula	C18H20IN7O4;	;pmid	23597562	23219796
chebi:23102				chitobiosyldiphosphodolichol		chitobiosyldiphosphodolichols		chebi:15926	chebi:37531	chebi:23875		kegg	C03854
chebi:2808				Archangelicin		CRQDVOOXGMAUAP-WSRXYXLGSA-N	Archangelicin	C24H26O7	C\\C=C(/C)C(=O)OC(C)(C)C1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)C=C(C)C	426.460	InChI=1S/C24H26O7/c1-7-14(4)23(27)31-24(5,6)22-21(30-18(26)12-13(2)3)19-16(28-22)10-8-15-9-11-17(25)29-20(15)19/h7-12,21-22H,1-6H3/b14-7+/t21-,22?/m1/s1				cas	2607-56-9;	;kegg	C09116;	;knapsack	C00002451;	;formula	C24H26O7
chebi:95009				3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(3,4-dihydro-2H-pyrrol-5-yl)benzamide		RWRBSEISHUTNQL-UHFFFAOYSA-N	363.417	CC(C)N1C2=C(C(=N1)C3=CC(=CC=C3)C(=O)NC4=NCCC4)C(=NC=N2)N	InChI=1S/C19H21N7O/c1-11(2)26-18-15(17(20)22-10-23-18)16(25-26)12-5-3-6-13(9-12)19(27)24-14-7-4-8-21-14/h3,5-6,9-11H,4,7-8H2,1-2H3,(H2,20,22,23)(H,21,24,27)	C19H21N7O				lincs	LSM-6238;	;formula	C19H21N7O
chebi:35287		chebi:2463	chebi:13245	chebi:22227		acylcholine		acylcholines	131.17290	an acylcholine	C[N+](C)(C)CCOC([*])=O	C6H13NO2R		chebi:35267		kegg	C01777;	;formula	C6H13NO2R
chebi:27825		chebi:19836	chebi:1332	chebi:11676		3',5-dihydroxy-3,4',7-trimethoxyflavone		3',5-Dihydroxy-3,4',7-trimethoxyflavone	5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one	3,7,4'-Tri-O-methylquercetin	InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3	COc1cc(O)c2c(c1)oc(-c1ccc(OC)c(O)c1)c(OC)c2=O	C18H16O7	344.31540	KPCRYSMUMBNTCK-UHFFFAOYSA-N		chebi:27124		kegg	C04444;	;knapsack	C00004647;	;formula	C18H16O7
chebi:105031				2-methoxy-4-(methylthio)-N-pyridin-4-ylbenzamide		InChI=1S/C14H14N2O2S/c1-18-13-9-11(19-2)3-4-12(13)14(17)16-10-5-7-15-8-6-10/h3-9H,1-2H3,(H,15,16,17)	274.340	PPEQZNIWAAFDHQ-UHFFFAOYSA-N	C14H14N2O2S	COC1=C(C=CC(=C1)SC)C(=O)NC2=CC=NC=C2		chebi:29256		lincs	LSM-16394;	;formula	C14H14N2O2S
chebi:90725				very long-chain 3-oxoacyl-CoA(4-)		C24H33N7O18P3SR	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(=O)*)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	832.543	a very-long-chain 3-oxoacyl-CoA		chebi:90726	chebi:90736		formula	C24H33N7O18P3SR
chebi:103971				2-[(4-chlorophenyl)sulfonylamino]-N-[2-(4-morpholinyl)-2-thiophen-2-ylethyl]benzamide		506.040	C23H24ClN3O4S2	C1COCCN1C(CNC(=O)C2=CC=CC=C2NS(=O)(=O)C3=CC=C(C=C3)Cl)C4=CC=CS4	NPRHIOZJUCSTDW-UHFFFAOYSA-N	InChI=1S/C23H24ClN3O4S2/c24-17-7-9-18(10-8-17)33(29,30)26-20-5-2-1-4-19(20)23(28)25-16-21(22-6-3-15-32-22)27-11-13-31-14-12-27/h1-10,15,21,26H,11-14,16H2,(H,25,28)		chebi:35358		lincs	LSM-15324;	;formula	C23H24ClN3O4S2
chebi:241349				dimyristoylphosphatidyl choline		677.93250	InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3	dimyristoylphosphatidylcholine	(1)-(7-myristoyl-4-oxido-10-oxo-3,5,9-trioxa-4-phosphatricosyl)trimethylammonium 4-oxide	1,2-ditetradecanoyl-sn-glycero-3-phosphocholine	DMPC	dimyristoyl-phosphatidylcholine	CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	CITHEXJVPOWHKC-UHFFFAOYSA-N	[2-({[2,3-bis(tetradecanoyloxy)propyl] phosphonato}oxy)ethyl]trimethylazanium	C36H72NO8P	2,3-bis(tetradecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	2,3-bis(tetradecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine		chebi:64482		cas	18656-38-7;	;pmid	2538726	2190620;	;formula	C36H72NO8P;	;reaxys	1917934
chebi:59994				6-O-(1-O-stearoyl-sn-glycero-3-phosphono)-1D-myo-inositol		(2R)-2-hydroxy-3-[(hydroxy{[(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl octadecanoate	MXAFDFDAIFZFET-JAKHPNLRSA-N	(2R)-2-hydroxy-3-[(hydroxy{[(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl stearate	lysophosphatidylmyoinositol	6-O-(1-O-octadecanoyl-sn-glycero-3-phosphono)-1D-myo-inositol	InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20-,22-,23+,24+,25+,26-,27-/m1/s1	600.67630	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	C27H53O12P		chebi:28914	chebi:36315		pmid	10681638;	;formula	C27H53O12P
chebi:110354				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		InChI=1S/C26H26N4O5/c31-15-23-25-21(11-19(34-23)12-24(32)29-13-16-5-8-27-9-6-16)20-10-18(3-4-22(20)35-25)30-26(33)17-2-1-7-28-14-17/h1-10,14,19,21,23,25,31H,11-13,15H2,(H,29,32)(H,30,33)/t19-,21-,23-,25+/m1/s1	ZUFBUKYSNNXFMC-YTAKYCMFSA-N	C26H26N4O5	C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC5=CC=NC=C5	474.509				lincs	LSM-21803;	;formula	C26H26N4O5
chebi:6605				lysergic acid diethylamide		LSD 25	VAYOSLLFUXYJDT-RDTXWAMCSA-N	N,N-diethyllysergamide	Lysergsaeurediaethylamid	Lysergic acid diethylamide	N,N-diethyl-(+)-lysergamide	Lysergsaeurediethylamid	323.43200	Lysergide	C20H25N3O	N,N-diethyl-D-lysergamide	(+)-LSD	LSD	[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N(CC)CC)c34	InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1	D-lysergic acid diethylamide	(8R)-9,10-didehydro-N,N-diethyl-6-methylergoline-8-carboxamide		chebi:29347		wikipedia	Lysergic_acid_diethylamide;	;beilstein	94179;	;kegg	C07542;	;formula	C20H25N3O;	;cas	50-37-3;	;patent	US2736728	US3141887	US2774763;	;reaxys	94179;	;pmid	8428600	24594678	23423312	13952224	25036425	24830180	24785760	16005500	17077317	23222128	11723224	9698051	22898355;	;metacyc	CPD-14458
chebi:66878				pseudooxynicotinium(1+)		pseudooxynicotine	179.23890	N-methyl-4-oxo-4-(pyridin-3-yl)butan-1-aminium	pseudooxynicotinium cation	pseudooxynicotine(1+)	C10H15N2O	4-(methylammonio)-1-(pyridin-3-yl)butan-1-one	InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3/p+1	SGDIDUFQYHRMPR-UHFFFAOYSA-O	C[NH2+]CCCC(=O)c1cccnc1				metacyc	CPD-14092;	;formula	C10H15N2O;	;pmid	22267672
chebi:127000				[(1R)-2-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-9-methyl-1'-[(1-methyl-4-imidazolyl)sulfonyl]-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		InChI=1S/C31H39N5O6S/c1-33-17-28(32-20-33)43(38,39)36-10-8-31(9-11-36)19-35(16-21-12-23(41-4)14-24(13-21)42-5)27(18-37)30-29(31)25-7-6-22(40-3)15-26(25)34(30)2/h6-7,12-15,17,20,27,37H,8-11,16,18-19H2,1-5H3/t27-/m0/s1	C31H39N5O6S	609.739	WRIHVNPRMJNQFY-MHZLTWQESA-N	CN1C=C(N=C1)S(=O)(=O)N2CCC3(CC2)CN([C@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO)CC6=CC(=CC(=C6)OC)OC				lincs	LSM-38563;	;formula	C31H39N5O6S
chebi:43010				N-(\{4-[2-(2-amino-4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl\}carbonyl)-L-glutamic acid		FICRNCFTTZHHPO-HNNXBMFYSA-N	[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)c1c([H])c([H])c(c([H])c1[H])C([H])([H])C([H])([H])c1c([H])n([H])c2nc(nc(c12)C([H])([H])[H])N([H])[H])C(=O)O[H]	N-({4-[2-(2-amino-4-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl}carbonyl)-L-glutamic acid	InChI=1S/C21H23N5O5/c1-11-17-14(10-23-18(17)26-21(22)24-11)7-4-12-2-5-13(6-3-12)19(29)25-15(20(30)31)8-9-16(27)28/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,25,29)(H,27,28)(H,30,31)(H3,22,23,24,26)/t15-/m0/s1	425.43802	C21H23N5O5	N-[4-[2-(2-AMINO-4-METHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYL]GLUTAMIC ACID		chebi:21650		pdbechem	GPB;	;formula	C21H23N5O5
chebi:121391				N-[2-(4-acetyl-1-piperazinyl)phenyl]-2-(2,4-dichlorophenoxy)acetamide		CC(=O)N1CCN(CC1)C2=CC=CC=C2NC(=O)COC3=C(C=C(C=C3)Cl)Cl	422.306	InChI=1S/C20H21Cl2N3O3/c1-14(26)24-8-10-25(11-9-24)18-5-3-2-4-17(18)23-20(27)13-28-19-7-6-15(21)12-16(19)22/h2-7,12H,8-11,13H2,1H3,(H,23,27)	GUGSAGLBZLYZFW-UHFFFAOYSA-N	C20H21Cl2N3O3				lincs	LSM-32834;	;formula	C20H21Cl2N3O3
chebi:33914				aldotriose		aldotrioses		chebi:15693		formula	
chebi:132606				mono(2-ethyl-5-oxohexyl) phthalate		phthalic acid mono(2-ethyl-5-oxohexyl) ester	1,2-Benzenedicarboxylic acid, mono(2-ethyl-5-oxohexyl) ester	292.328	InChI=1S/C16H20O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,12H,3,8-10H2,1-2H3,(H,18,19)	C16H20O5	2-{[(2-ethyl-5-oxohexyl)oxy]carbonyl}benzoic acid	Mono(2-ethyl-5-oxohexyl) 1,2-benzenedicarboxylate	HCWNFKHKKHNSSL-UHFFFAOYSA-N	C1(=CC=CC=C1C(=O)OCC(CC)CCC(C)=O)C(=O)O		chebi:51867	chebi:132610		cas	40321-98-0;	;pmid	26834143	26766535	26987946	25637220	26545148	27399734	27372718	26161573	26608625;	;formula	C16H20O5;	;reaxys	9208634
chebi:107084				N-(2-oxolanylmethyl)-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxamide		C1CC(OC1)CNC(=O)C2=CC3=NN4C5=CC=CC=C5COC4=C3C=C2	C20H19N3O3	InChI=1S/C20H19N3O3/c24-19(21-11-15-5-3-9-25-15)13-7-8-16-17(10-13)22-23-18-6-2-1-4-14(18)12-26-20(16)23/h1-2,4,6-8,10,15H,3,5,9,11-12H2,(H,21,24)	349.384	PNBBJVGLWDXTFS-UHFFFAOYSA-N				lincs	LSM-18438;	;formula	C20H19N3O3
chebi:3353		chebi:152166		candoxatril		C29H41NO7	candoxatril	515.63830	4-({1-[(S)-2-(Indan-5-yloxycarbonyl)-3-(2-methoxy-ethoxy)-propyl]-cyclopentanecarbonyl}-amino)-cyclohexanecarboxylic acid	[4(S)-cis]-4-[[[1-[3-[(2,3-dihydro-1H-indeb5-yl)oxy]-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentyl]carbonyl]amino]cyclohexanecarboxylic acid	ZTWZVMIYIIVABD-OEMFJLHTSA-N	InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/t21-,23-,24+/m0/s1	cis-4-{[(1-{(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl}cyclopentyl)carbonyl]amino}cyclohexanecarboxylic acid	COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(=O)Oc1ccc2CCCc2c1		chebi:36244	chebi:29347	chebi:25384		cas	123122-55-4;	;kegg	D01070;	;formula	515.63830	C29H41NO7;	;patent	US5030654	EP274234;	;beilstein	8374063;	;drugbank	DB00616
chebi:84295				propylene 1,2-bis(dithiocarbamate)		InChI=1S/C5H10N2S4/c1-3(7-5(10)11)2-6-4(8)9/h3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11)/p-2	IJIHYLHFNAWUGR-UHFFFAOYSA-L	224.39200	C5H8N2S4	CC(CNC([S-])=S)NC([S-])=S		chebi:84292		formula	C5H8N2S4
chebi:97078				LSM-8457		RNIGAGNWOYTJAX-NGXVIIRPSA-N	517.684	C30H35N3O3S	InChI=1S/C30H35N3O3S/c1-5-10-21-13-9-14-23(17-21)28-27-24(20-33(26(27)15-16-34)37(36)30(2,3)4)18-25(32-28)29(35)31-19-22-11-7-6-8-12-22/h5-14,17-18,26,34H,15-16,19-20H2,1-4H3,(H,31,35)/t26-,37-/m1/s1	CC=CC1=CC=CC(=C1)C2=C3[C@H](N(CC3=CC(=N2)C(=O)NCC4=CC=CC=C4)[S@](=O)C(C)(C)C)CCO				lincs	LSM-8457;	;formula	C30H35N3O3S
chebi:74053				His-Met		L-His-L-Met	286.35100	InChI=1S/C11H18N4O3S/c1-19-3-2-9(11(17)18)15-10(16)8(12)4-7-5-13-6-14-7/h5-6,8-9H,2-4,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t8-,9-/m0/s1	CSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O	AYIZHKDZYOSOGY-IUCAKERBSA-N	C11H18N4O3S	histidylmethionine	L-histidyl-L-methionine	HM	Histidinyl-Methionine		chebi:46761		hmdb	HMDB28891;	;reaxys	10178310;	;formula	C11H18N4O3S
chebi:53669				cefadroxil(1-)		BOEGTKLJZSQCCD-UEKVPHQBSA-M	InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/p-1/t10-,11-,15-/m1/s1	7beta-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,4-didehydrocepham-4-carboxylate	[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C([O-])=O	C16H16N3O5S	(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	362.38000		chebi:52440		formula	C16H16N3O5S
chebi:72415				lysophosphatidylserine 22:1(1-)		578.6984	LPS 22:1	lysophosphatidylserine(22:1)	LPS(22:1)	C28H53NO9P	Lyso-PS(22:1)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68497		formula	C28H53NO9P
chebi:100409				2-[(2R,4aS,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1R)-1-phenylethyl]acetamide		UIBIEJVTTJAUBZ-NTTHZYIWSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC4=C(C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)Cl)C(=O)N3C	C30H32ClN3O6S	598.112	InChI=1S/C30H32ClN3O6S/c1-19(20-6-4-3-5-7-20)32-29(35)17-23-11-14-26-28(40-23)18-39-27-15-10-22(16-25(27)30(36)34(26)2)33-41(37,38)24-12-8-21(31)9-13-24/h3-10,12-13,15-16,19,23,26,28,33H,11,14,17-18H2,1-2H3,(H,32,35)/t19-,23-,26+,28-/m1/s1		chebi:35358		lincs	LSM-11784;	;formula	C30H32ClN3O6S
chebi:50662				marimastat		marimastat	InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1	331.40798	C15H29N3O5	(2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N(1),2-dihydroxy-3-(2-methylpropyl)butanediamide	OCSMOTCMPXTDND-OUAUKWLOSA-N	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C		chebi:50666		drugbank	DB00786;	;kegg	D03795;	;formula	C15H29N3O5
chebi:29020		chebi:10483	chebi:25502		neral		152.23340	Lemonal	cis-Citral	CC(C)=CCC\\C(C)=C/C=O	(2Z)-3,7-dimethylocta-2,6-dienal	C10H16O	WTEVQBCEXWBHNA-YFHOEESVSA-N	cis-citral	Neral	citral B	InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-		chebi:51688		kegg	C09847;	;hmdb	HMDB35092;	;formula	C10H16O;	;lipid_maps_instance	LMPR0102010006;	;cas	106-26-3;	;reaxys	1721872;	;pmid	21809949	23938144	15931590	24066512;	;knapsack	C00003036;	;metacyc	CPD-9762
chebi:33649				cyclic acetylene		cyclic acetylenes		chebi:33644		formula	
chebi:27729		chebi:4548	chebi:23727		digitonin		Digitin	1229.31228	Digitonin	[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])[C@H](O)[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)C[C@@H](O)[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O	InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1	UVYVLBIGDKGWPX-XJVHMSFUSA-N	(25R)-2alpha,15beta-dihydroxy-5alpha-spirostan-3beta-yl beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside	C56H92O29				cas	11024-24-1;	;beilstein	78654;	;kegg	C00765;	;knapsack	C00003574;	;formula	C56H92O29
chebi:52962				N-hexacosanoylsphinganine		CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC	N-[(2S,3R)-1,3-bis(oxidanyl)octadecan-2-yl]hexacosanamide	InChI=1S/C44H89NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h42-43,46-47H,3-41H2,1-2H3,(H,45,48)/t42-,43+/m0/s1	680.18240	N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexacosanamide	Cer(d18:0/26:0)	C44H89NO3	ceramide-1 (sphinganine:N-C26:0)	N-hexacosanoylsphinganine	NWERZHCPHDHUMO-WZYYJWNZSA-N	N-(hexacosanoyl)-sphinganine	C26DH Cer		chebi:31488		formula	C44H89NO3;	;lipid_maps_instance	LMSP02020014
chebi:51503				(eta(5)-cyclopentadienyl)methylzinc		C[Zn]1234C5C1C2C3C45	C6H8Zn	145.51772	(cyclopentadienyl)methylzinc	(eta(5)-cyclopenta-2,4-dien-1-yl)(methyl)zinc	UASAEBJBLIDILG-UHFFFAOYSA-N	(eta(5)-cyclopentadienyl)(methyl)zinc	InChI=1S/C5H5.CH3.Zn/c1-2-4-5-3-1;;/h1-5H;1H3;	[ZnMeCp]				gmelin	142021;	;formula	C6H8Zn;	;molbase	1642
chebi:115655				2-furancarboxylic acid [4-[[[(2-methylpropan-2-yl)oxy-oxomethyl]hydrazinylidene]methyl]phenyl] ester		C17H18N2O5	SHBIXMBNSNZCFJ-UHFFFAOYSA-N	330.336	CC(C)(C)OC(=O)NN=CC1=CC=C(C=C1)OC(=O)C2=CC=CO2	InChI=1S/C17H18N2O5/c1-17(2,3)24-16(21)19-18-11-12-6-8-13(9-7-12)23-15(20)14-5-4-10-22-14/h4-11H,1-3H3,(H,19,21)		chebi:36054		lincs	LSM-27112;	;formula	C17H18N2O5
chebi:93906				9-[(4aR,6R,7S)-2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(4-chlorophenyl)sulfanylpurin-6-amine		CO[C@@H]1[C@@H](O[C@H]2C1OP(=O)(OC2)O)N3C4=C(C(=NC=N4)N)N=C3SC5=CC=C(C=C5)Cl	BCGHHRAUZWOTNH-ZIWBQIBKSA-N	485.840	InChI=1S/C17H17ClN5O6PS/c1-26-13-12-10(6-27-30(24,25)29-12)28-16(13)23-15-11(14(19)20-7-21-15)22-17(23)31-9-4-2-8(18)3-5-9/h2-5,7,10,12-13,16H,6H2,1H3,(H,24,25)(H2,19,20,21)/t10-,12?,13+,16-/m1/s1	C17H17ClN5O6PS		chebi:19834		lincs	LSM-4484;	;formula	C17H17ClN5O6PS
chebi:71827				phosphatidylethanolamine O-30:2 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	645.8907	PE O-30:2	phosphatidylethanolamine(O-30:2)	PE(O-30:2)	C35H68NO7P		chebi:68488		formula	C35H68NO7P
chebi:72514				sphingomyelin 34:1		C39H79N2O6P	702.5675384	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	SM(34:1)	sphingomyelin(34:1)	SM 34:1		chebi:64583		formula	C39H79N2O6P
chebi:34327				3-(dimethylamino)propyl benzoate		HYFRSDYVPRIFOE-UHFFFAOYSA-N	CN(C)CCCOC(=O)c1ccccc1	C12H17NO2	3-(Dimethylamino)propyl benzoate	207.26892	InChI=1S/C12H17NO2/c1-13(2)9-6-10-15-12(14)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3	3-(dimethylamino)propyl benzoate		chebi:36054		beilstein	2049451;	;cas	25314-80-1;	;kegg	C14168;	;formula	C12H17NO2
chebi:82088				Bufencarb		InChI=1S/2C13H19NO2/c1-4-6-10(2)11-7-5-8-12(9-11)16-13(15)14-3;1-4-10(5-2)11-7-6-8-12(9-11)16-13(15)14-3/h5,7-10H,4,6H2,1-3H3,(H,14,15);6-10H,4-5H2,1-3H3,(H,14,15)	CCCC(C)c1cccc(OC(=O)NC)c1.CCC(CC)c1cccc(OC(=O)NC)c1	C26H38N2O4	442.59090	MYTVVMGUDBRCDJ-UHFFFAOYSA-N				cas	8065-36-9;	;kegg	C18948;	;formula	C26H38N2O4
chebi:127644				1-[[(3S,9R,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-cyclohexyl-1-methylurea		C36H53N5O6	DPEMORWFTDHHQZ-KIAQLKRMSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4CCCCC4	InChI=1S/C36H53N5O6/c1-25-22-41(26(2)24-42)34(43)31-21-30(38-35(44)37-28-14-7-5-8-15-28)18-19-32(31)47-27(3)13-11-12-20-46-33(25)23-40(4)36(45)39-29-16-9-6-10-17-29/h5,7-8,14-15,18-19,21,25-27,29,33,42H,6,9-13,16-17,20,22-24H2,1-4H3,(H,39,45)(H2,37,38,44)/t25-,26-,27-,33-/m0/s1	651.837		chebi:24995		lincs	LSM-39201;	;formula	C36H53N5O6
chebi:17314		chebi:750	chebi:19147		13-hydroxydocosanoic acid		BYCZEMFWXYCUSJ-UHFFFAOYSA-N	13-Hydroxydocosanoate	InChI=1S/C22H44O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)	13-Hydroxydocosanoic acid	356.58296	13-hydroxydocosanoic acid	C22H44O3	CCCCCCCCCC(O)CCCCCCCCCCCC(O)=O	HDA		chebi:15904	chebi:24654		kegg	C03049;	;formula	C22H44O3;	;lipid_maps_instance	LMFA01050210;	;cas	13980-16-0;	;reaxys	1795554;	;pmid	422563	5075510
chebi:98363				2,2,2-trifluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C23H31F3N4O5S2/c1-15-10-30(12-21-27-7-8-36-21)16(2)13-35-19-6-5-17(28-37(32,33)14-23(24,25)26)9-18(19)22(31)29(3)11-20(15)34-4/h5-9,15-16,20,28H,10-14H2,1-4H3/t15-,16-,20-/m1/s1	C23H31F3N4O5S2	564.644	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)CC3=NC=CS3	CQZVRHUHRGDROH-JXXFODFXSA-N		chebi:24995		lincs	LSM-9742;	;formula	C23H31F3N4O5S2
chebi:53071				L-galactonate		OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O	InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4+,5-/m0/s1	195.14730	L-galactonate	C6H11O7	RGHNJXZEOKUKBD-RSJOWCBRSA-M		chebi:24148		beilstein	3906527;	;patent	US4246348;	;pmid	381020;	;formula	C6H11O7;	;metacyc	CPD0-1083
chebi:127736				(6S,7R,8S)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		CSXAVIOBTDLUSY-CQOQZXRMSA-N	InChI=1S/C25H22FN3O3/c26-20-6-2-1-5-19(20)16-7-9-17(10-8-16)24-21-13-28(14-23(31)29(21)22(24)15-30)25(32)18-4-3-11-27-12-18/h1-12,21-22,24,30H,13-15H2/t21-,22-,24-/m1/s1	C1[C@@H]2[C@H]([C@H](N2C(=O)CN1C(=O)C3=CN=CC=C3)CO)C4=CC=C(C=C4)C5=CC=CC=C5F	C25H22FN3O3	431.460				lincs	LSM-39293;	;formula	C25H22FN3O3
chebi:30952				sodium thiocyanate		[Na+].[S-]C#N	sodium thiocyanate	sodium rhodanide	sodium rhodanate	NaSCN	VGTPCRGMBIAPIM-UHFFFAOYSA-M	sodium sulfocyanate	InChI=1S/CHNS.Na/c2-1-3;/h3H;/q;+1/p-1	CNNaS	thiocyanate sodium	81.07321				beilstein	3594965;	;cas	540-72-7;	;gmelin	1249825;	;formula	CNNaS
chebi:128756				N-[[(4R,5R)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide		C23H34N2O5S	450.593	NEJRRDNCCIILSE-LZJOCLMNSA-N	CCC(=O)N(C)C[C@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CCCC3)[C@H](C)CO)C	InChI=1S/C23H34N2O5S/c1-5-23(27)24(4)14-21-16(2)13-25(17(3)15-26)31(28,29)22-11-10-19(12-20(22)30-21)18-8-6-7-9-18/h8,10-12,16-17,21,26H,5-7,9,13-15H2,1-4H3/t16-,17-,21+/m1/s1		chebi:35618		lincs	LSM-40309;	;formula	C23H34N2O5S
chebi:28318		chebi:1415	chebi:19916		3,6-dichlorocatechol		OLCABUKQCUOXNU-UHFFFAOYSA-N	3,6-dichloropyrocatechol	3,6-dichlorobenzene-1,2-diol	C6H4Cl2O2	3,6-dichloro-1,2-benzenediol	Oc1c(Cl)ccc(Cl)c1O	InChI=1S/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H	179.00016	3,6-Dichlorocatechol		chebi:23699		cas	3938-16-7;	;beilstein	1867514;	;kegg	C07094;	;formula	C6H4Cl2O2;	;um-bbd_compid	c0590
chebi:7369				N2-Acylated Arg-CH2Cl		C8H14ClN4O2R	N2-Acylated Arg-CH2Cl	233.676	NC(=N)NCCCC(NC([*])=O)C(=O)CCl				kegg	C03151;	;formula	C8H14ClN4O2R
chebi:71356				norsolorinic acid		InChI=1S/C20H18O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,21,23-24,27H,2-5H2,1H3	C20H18O7	370.35270	2-hexanoyl-1,3,6,8-tetrahydroxy-9,10-anthraquinone	XIJDBHLQUYAZJI-UHFFFAOYSA-N	CCCCCC(=O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O		chebi:37496		metacyc	CPD-10162;	;cas	10254-99-6;	;reaxys	2065177;	;formula	C20H18O7;	;pmid	333283	2405850	12323372	22452347	18346044	18798037	1798691	20348292	20136099	9381965	17265325	10584035	10664967	10347069	22625209	8807876	18671724	6789767	7377778
chebi:96132				(2R)-2-[(4R,5R)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C27H36N4O4S/c1-20-15-31(21(2)18-32)36(33,34)27-11-10-23(9-8-22-6-4-5-7-22)12-25(27)35-26(20)17-30(3)16-24-13-28-19-29-14-24/h10-14,19-22,26,32H,4-7,15-18H2,1-3H3/t20-,21-,26+/m1/s1	GVDJVSBPXRZCOM-YPCDYVTLSA-N	C27H36N4O4S	512.666	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@H]1CN(C)CC4=CN=CN=C4)[C@H](C)CO		chebi:35618		lincs	LSM-7511;	;formula	C27H36N4O4S
chebi:96720				N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[2-(3-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		501.597	UDDMVFRUSJXUEW-YCRNBWNJSA-N	C25H31N3O6S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)C(=O)COC)[C@H](C)CO	InChI=1S/C25H31N3O6S/c1-18-14-28(19(2)16-29)35(31,32)24-10-9-20(7-8-21-6-5-11-26-13-21)12-22(24)34-23(18)15-27(3)25(30)17-33-4/h5-6,9-13,18-19,23,29H,14-17H2,1-4H3/t18-,19+,23+/m0/s1		chebi:35618		lincs	LSM-8099;	;formula	C25H31N3O6S
chebi:30140				(dichlorine dioxide)(1+)		Cl2O2(+)	(dioxygen dichloride)(1+)	[Cl2O2](+)	Cl2O2	O2Cl2(+)				formula	Cl2O2
chebi:128987				(1S)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(1-oxobutyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C27H31FN4O4/c1-4-6-23(34)31-14-27(15-31)16-32(26(35)29-18-8-5-7-17(28)11-18)22(13-33)25-24(27)20-10-9-19(36-3)12-21(20)30(25)2/h5,7-12,22,33H,4,6,13-16H2,1-3H3,(H,29,35)/t22-/m1/s1	C27H31FN4O4	CCCC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)NC5=CC(=CC=C5)F	UUOQJBGZVSDHFR-JOCHJYFZSA-N	494.559				lincs	LSM-40539;	;formula	C27H31FN4O4
chebi:46552				3-fluoro-5-morpholin-4-yl-N-[1-(2-pyridin-4-ylethyl)-1H-indol-6-yl]benzamide		C26H25FN4O2	C(=O)(C1=CC(=CC(=C1)N2CCOCC2)F)NC3=CC=4N(C=CC4C=C3)CCC=5C=CN=CC5	3-fluoro-5-(morpholin-4-yl)-N-{1-[2-(pyridin-4-yl)ethyl]-1H-indol-6-yl}benzamide	444.502	InChI=1S/C26H25FN4O2/c27-22-15-21(16-24(17-22)30-11-13-33-14-12-30)26(32)29-23-2-1-20-6-10-31(25(20)18-23)9-5-19-3-7-28-8-4-19/h1-4,6-8,10,15-18H,5,9,11-14H2,(H,29,32)	CPFBZMFUCGHBAP-UHFFFAOYSA-N		chebi:22702		drugbank	DB08730;	;pdbechem	WBT;	;pmid	15658855;	;formula	C26H25FN4O2;	;reaxys	9960763
chebi:84739				amikacin(4+)		(1S,2S,3R,4S,6R)-4-azaniumyl-3-[(6-azaniumyl-6-deoxy-alpha-D-glucopyranosyl)oxy]-6-{[(2S)-4-azaniumyl-2-hydroxybutanoyl]amino}-2-hydroxycyclohexyl 3-azaniumyl-3-deoxy-alpha-D-glucopyranoside	InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/p+4/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1	589.63210	C22H47N5O13	[NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O	LKCWBDHBTVXHDL-RMDFUYIESA-R				formula	C22H47N5O13
chebi:126812				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		590.734	InChI=1S/C29H42N4O7S/c1-20-17-33(21(2)19-34)29(36)25-16-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)40-22(3)8-6-7-15-39-27(20)18-32(4)41(5,37)38/h9-14,16,20-22,27,34H,6-8,15,17-19H2,1-5H3,(H,31,35)/t20-,21+,22+,27-/m0/s1	C29H42N4O7S	RGRLROMATPOZOC-HQKZVIGLSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C		chebi:24995		lincs	LSM-38375;	;formula	C29H42N4O7S
chebi:117567				2-[(1R,3S,4aS,9aR)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		C1CCC(CC1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CN=CC=C5	OBJFROVCRIKTIC-LFSKCEFNSA-N	C27H34N4O5	InChI=1S/C27H34N4O5/c32-16-24-26-22(12-20(35-24)13-25(33)29-15-17-5-4-10-28-14-17)21-11-19(8-9-23(21)36-26)31-27(34)30-18-6-2-1-3-7-18/h4-5,8-11,14,18,20,22,24,26,32H,1-3,6-7,12-13,15-16H2,(H,29,33)(H2,30,31,34)/t20-,22-,24+,26+/m0/s1	494.584				lincs	LSM-29016;	;formula	C27H34N4O5
chebi:125814				2-cyclopropyl-1-[(1R)-2-[(3-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		C27H28FN3O4	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)C(=O)CC5CC5)C(=O)C6=CC(=CC=C6)F)CO	477.528	ZPEKBTGYWQYABR-QFIPXVFZSA-N	InChI=1S/C27H28FN3O4/c1-35-19-7-8-20-21(11-19)29-25-22(12-32)31(26(34)17-3-2-4-18(28)10-17)15-27(24(20)25)13-30(14-27)23(33)9-16-5-6-16/h2-4,7-8,10-11,16,22,29,32H,5-6,9,12-15H2,1H3/t22-/m0/s1				lincs	LSM-37382;	;formula	C27H28FN3O4
chebi:60790				dextrobupivacaine		(2R)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide	288.42770	D-(+)-bupivacaine	InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m1/s1	C18H28N2O	D-bupivacaine	(+)-bupivacaine	LEBVLXFERQHONN-MRXNPFEDSA-N	(R)-bupivacaine	D-1-butyl-2',6'-pipecoloxylidide	CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C	(R)-(+)-bupivacaine	D-(+)-1-butyl-2',6'-pipecoloxylidide		chebi:77431		cas	27262-45-9;	;pmid	16471103	16732097	14556128;	;formula	C18H28N2O;	;reaxys	5382239
chebi:109190				1-[1-[1-(1,3-benzodioxol-5-ylmethyl)-5-tetrazolyl]-2-methylpropyl]-4-phenylpiperazine		CFNUTLPYYGUBGM-UHFFFAOYSA-N	420.508	C23H28N6O2	InChI=1S/C23H28N6O2/c1-17(2)22(28-12-10-27(11-13-28)19-6-4-3-5-7-19)23-24-25-26-29(23)15-18-8-9-20-21(14-18)31-16-30-20/h3-9,14,17,22H,10-13,15-16H2,1-2H3	CC(C)C(C1=NN=NN1CC2=CC3=C(C=C2)OCO3)N4CCN(CC4)C5=CC=CC=C5				lincs	LSM-20587;	;formula	C23H28N6O2
chebi:5866				Illudin M		InChI=1S/C15H20O3/c1-8-10-9(7-13(2,3)12(10)17)11(16)14(4,18)15(8)5-6-15/h7,12,17-18H,5-6H2,1-4H3/t12-,14+/m1/s1	CC1=C2[C@@H](O)C(C)(C)C=C2C(=O)[C@](C)(O)C11CC1	C15H20O3	Illudin M	QVMDIQLUNODCTG-OCCSQVGLSA-N	248.318				cas	1146-04-9;	;kegg	C09687;	;knapsack	C00003150;	;formula	C15H20O3
chebi:94675				(8S,13S,14R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one		BJJXHLWLUDYTGC-CGXNFDGLSA-N	CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@]2(C#C)O	InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19-,20+,21+/m1/s1	C21H24O2	308.415				lincs	LSM-5694;	;formula	C21H24O2
chebi:67633				(-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5'-pentamethoxy-7,9':7',9-diepoxy-4,8''-oxy-8,8'-sesquineolignan-7'',9''-diol		614.63690	COc1cc(cc(OC)c1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@H](O)c2cccc(O)c2OC)c(OC)c1	(1R,2S)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(3-hydroxy-2-methoxyphenyl)propane-1,3-diol	GXFLHQASUNLZNY-QZSXCKCASA-N	InChI=1S/C32H38O12/c1-37-22-9-16(10-23(38-2)28(22)36)29-19-14-43-30(20(19)15-42-29)17-11-24(39-3)32(25(12-17)40-4)44-26(13-33)27(35)18-7-6-8-21(34)31(18)41-5/h6-12,19-20,26-27,29-30,33-36H,13-15H2,1-5H3/t19-,20-,26+,27-,29+,30+/m1/s1	C32H38O12		chebi:15734	chebi:35681	chebi:51681		pmid	21469695;	;formula	C32H38O12
chebi:31061				18-Carbamoyl-9-hydroxy-3,5,7,11,13,15,17-octaoxo-octadecanoyl-[acp]		C19H22NO10R	456.446	NC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*]	18-Carbamoyl-9-hydroxy-3,5,7,11,13,15,17-octaoxo-octadecanoyl-[acp]				kegg	C12442;	;formula	C19H22NO10R
chebi:29400				trisulfur(2+)		96.19800	trisulfur(2+)	S3	[S3](2+)	S=[S+]#[S+]	InChI=1S/S3/c1-3-2/q+2	HJOYLBCIKCATDB-UHFFFAOYSA-N		chebi:33413		gmelin	200409;	;formula	S3
chebi:2913				Atractyloside		C30H44O16S2.2K	[K+].[K+].CC(C)CC(=O)O[C@H]1[C@H](O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@]3(C)C2)C(=C)[C@@H]5O)C(O)=O)O[C@H](CO)[C@@H](OS([O-])(=O)=O)[C@@H]1OS([O-])(=O)=O	IUCNQFHEWLYECJ-FNAJZLPOSA-L	802.991	InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/t16-,17-,18-,19-,20-,21+,23-,24+,25-,26+,28-,29-,30-;;/m1../s1	Atractyloside				cas	17754-44-8;	;kegg	C09064;	;knapsack	C00003405;	;formula	C30H44O16S2.2K
chebi:103532				1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C27H46N4O5	506.679	YWYDVFGOYOJBGO-UKDJSQQHSA-N	InChI=1S/C27H46N4O5/c1-18(2)28-27(34)29-22-11-12-24-23(14-22)26(33)31(20(4)17-32)15-19(3)25(16-30(6)7)35-13-9-8-10-21(5)36-24/h11-12,14,18-21,25,32H,8-10,13,15-17H2,1-7H3,(H2,28,29,34)/t19-,20-,21-,25-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-14876;	;formula	C27H46N4O5
chebi:30559				stannyl		WFUJPKYTFSXASN-UHFFFAOYSA-N	stannyl	trihydridotin(.)	[H][Sn]([H])[H]	SnH3(.)	121.73382	InChI=1S/Sn.3H	tin trihydride	(SnH3)(.)	H3Sn				gmelin	782;	;formula	H3Sn
chebi:30630				propylenediamine		AOHJOMMDDJHIJH-UHFFFAOYSA-N	pn	CC(N)CN	1,2-Diaminopropane	C3H10N2	propylenediamine	InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3	1-methylethylenediamine	74.12498	propane-1,2-diamine	1,2-propanediamine				wikipedia	1\,2-Diaminopropane;	;beilstein	605274;	;hmdb	HMDB13136;	;gmelin	25709;	;formula	C3H10N2;	;cas	78-90-0;	;pmid	24691751;	;reaxys	605274;	;metacyc	CPD-12574
chebi:117727				1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		604.781	UBYZDEGPUXBRQE-WTRZPYMOSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43	C35H48N4O5	InChI=1S/C35H48N4O5/c1-24-21-39(25(2)23-40)34(41)30-20-28(37(4)5)17-18-32(30)44-26(3)12-9-10-19-43-33(24)22-38(6)35(42)36-31-16-11-14-27-13-7-8-15-29(27)31/h7-8,11,13-18,20,24-26,33,40H,9-10,12,19,21-23H2,1-6H3,(H,36,42)/t24-,25+,26-,33-/m1/s1		chebi:24995		lincs	LSM-29176;	;formula	C35H48N4O5
chebi:128739				(2R)-2-[(4R,5S)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CN=CN=C4)[C@H](C)CO	CGOCMQHCURDBDJ-UMEGOILYSA-N	500.656	InChI=1S/C26H36N4O4S/c1-19-14-30(20(2)17-31)35(32,33)26-10-9-23(22-7-5-4-6-8-22)11-24(26)34-25(19)16-29(3)15-21-12-27-18-28-13-21/h7,9-13,18-20,25,31H,4-6,8,14-17H2,1-3H3/t19-,20-,25-/m1/s1	C26H36N4O4S		chebi:35618		lincs	LSM-40293;	;formula	C26H36N4O4S
chebi:5353		chebi:65965		ginkgetin		566.51110	4''',5,5'',7''-tetrahydroxy-4',7-dimethoxy-(3'->8'')-biflavone	InChI=1S/C32H22O10/c1-39-18-10-20(34)30-23(37)13-27(41-28(30)11-18)16-5-8-25(40-2)19(9-16)29-21(35)12-22(36)31-24(38)14-26(42-32(29)31)15-3-6-17(33)7-4-15/h3-14,33-36H,1-2H3	Amentoflavone 7,4'-dimethyl ether	C32H22O10	COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(OC)c(c1)-c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1	5,7-dihydroxy-8-(5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl)-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	AIFCFBUSLAEIBR-UHFFFAOYSA-N	5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]-2-(4-hydroxyphenyl)-4H-chromen-4-one	Ginkgetin	amentoflavone 7,4'-dimethyl ether		chebi:25241		lincs	LSM-42758;	;kegg	C10048;	;formula	566.51110	C32H22O10;	;lipid_maps_instance	LMPK12040003;	;cas	481-46-9;	;reaxys	381052;	;knapsack	C00001044;	;pmid	1329635	16327145	9134745
chebi:35636				17alpha-yohimbol		296.40674	yohimban-17alpha-ol	YZHQOLWNBFSHQZ-NUXNZHGMSA-N	InChI=1S/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/t12-,13-,14-,18-/m0/s1	[H][C@@]12CC[C@H](O)C[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2	C19H24N2O		chebi:35637		beilstein	92823;	;formula	C19H24N2O
chebi:105629				N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide		InChI=1S/C21H14N2O3/c24-19(14-7-2-1-3-8-14)22-16-10-6-9-15(13-16)20-23-18-12-5-4-11-17(18)21(25)26-20/h1-13H,(H,22,24)	C21H14N2O3	342.348	SELRREFXULUALP-UHFFFAOYSA-N	C1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)C3=NC4=CC=CC=C4C(=O)O3		chebi:22702		lincs	LSM-16992;	;formula	C21H14N2O3
chebi:55430		chebi:86505		1-hexadecyl-2-[(5Z,8Z,11Z,14Z)-icosatetraenoyl]-sn-glycero-3-phosphocholine		InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,43H,6-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/b16-14-,22-20-,25-24-,31-29-/t43-/m1/s1	CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	768.09810	C44H82NO7P	PC(O-16:0/20:4(5Z,8Z,11Z,14Z))	(2R)-3-(hexadecyloxy)-2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	DUUSFCFZBREELS-WWBBCYQPSA-N		chebi:28894	chebi:67064		beilstein	7242477;	;cas	86288-11-1;	;formula	C44H82NO7P;	;lipid_maps_instance	LMGP01020056
chebi:83055				1-[(11Z,14Z)]-icosadienoyl-sn-glycero-3-phosphocholine		GPC(20:2)	InChI=1S/C28H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,27,30H,5-8,11,14-26H2,1-4H3/b10-9-,13-12-/t27-/m1/s1	Lysophosphatidylcholine(20:2w6/0:0)	1-dihomo-linoleoyl-GPC (20:2)	LPC(20:2w6/0:0)	1-[(11Z,14Z)]-eicosadienoyl-sn-glycero-3-phosphocholine	YYQVCMMXPIJVHY-ZOIJLGJPSA-N	LysoPC(20:2)	1-dihomo-linoleoyl-GPC	LyPC(20:2w6/0:0)	LyPC(20:2n6/0:0)	LysoPC(20:2(11Z,14Z))	Lysophosphatidylcholine(20:2)	LysoPC(20:2n6/0:0)	LPC(20:2)	1-eicosadienoylglycerophosphocholine	GPC(20:2/0:0)	LyPC(20:2)	LPC(20:2n6/0:0)	547.706	LPC(20:2/0:0)	Lysophosphatidylcholine(20:2n6/0:0)	LysoPC(20:2/0:0)	Lysophosphatidylcholine(20:2/0:0)	(2R)-2-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	LyPC(20:2/0:0)	C28H54NO7P	O(C(=O)CCCCCCCCC/C=C\\C/C=C\\CCCCC)C[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])O	LysoPC(20:2w6/0:0)		chebi:67056		hmdb	HMDB10392;	;formula	C28H54NO7P;	;lipid_maps_instance	LMGP01050132
chebi:61517				gamma-butyrobetainyl-CoA		4-trimethylammoniobutanoyl-coenzyme A	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[N+](C)(C)C	gamma-butyrobetainyl-coenzyme A	QAMRRBGWSPTAEJ-SVHODSNWSA-O	895.72600	4-trimethylammoniobutanoyl-CoA	C28H50N8O17P3S	InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p+1/t17-,21-,22-,23+,27-/m1/s1		chebi:17984	chebi:35267		patent	WO0024919;	;pmid	11409545	10978161	15731894	11551212;	;formula	C28H50N8O17P3S
chebi:70396				hyperaspidinol A		COc1c(C)c(O)c(C(=O)CC(C)C)c2OC3(O[C@@H](C[C@@H]3Cc12)c1ccc2OCOc2c1)c1ccc2OCOc2c1	560.59110	InChI=1S/C32H32O9/c1-16(2)9-22(33)28-29(34)17(3)30(35-4)21-11-20-13-25(18-5-7-23-26(10-18)38-14-36-23)40-32(20,41-31(21)28)19-6-8-24-27(12-19)39-15-37-24/h5-8,10,12,16,20,25,34H,9,11,13-15H2,1-4H3/t20-,25-,32?/m0/s1	YDLZATQDFWVOBH-XCOQECSBSA-N	C32H32O9	1-[(2S,3aS)-2,9a-bis(2H-1,3-benzodioxol-5-yl)-7-hydroxy-5-methoxy-6-methyl-2,3,3a,9a-tetrahydro-4H-furo[2,3-b][1]benzopyran-8-yl]-3-methylbutan-1-one		chebi:76224	chebi:25235		pmid	21043475;	;formula	C32H32O9;	;reaxys	21068378
chebi:29397				disulfur(.1+)		YUWMVWRPXKPVMW-UHFFFAOYSA-N	InChI=1S/S2/c1-2/q+1	disulfur(.1+)	S2	[S2](.+)	S=[S+]	64.13200	S2(.+)	sulfur dimer, positive ion		chebi:33412		cas	12597-02-3;	;gmelin	100454;	;formula	S2
chebi:73615				Met-Tyr		L-methionyl-L-tyrosine	C14H20N2O4S	Methionyl-Tyrosine	methionyltyrosine	312.38500	L-Met-L-Tyr	MY	CSCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	InChI=1S/C14H20N2O4S/c1-21-7-6-11(15)13(18)16-12(14(19)20)8-9-2-4-10(17)5-3-9/h2-5,11-12,17H,6-8,15H2,1H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1	M-Y	PESQCPHRXOFIPX-RYUDHWBXSA-N		chebi:46761		hmdb	HMDB28985;	;reaxys	3104747;	;formula	C14H20N2O4S
chebi:65833				(4betaH)-8alpha-(2-methylbut-2-enoyloxy)-2-oxo-1(5),10(14),11(13)-guaiatrien-12,6alpha-olide		(3aR,4S,9R,9bS)-9-methyl-3,6-dimethylidene-2,7-dioxo-2,3,3a,4,5,6,7,8,9,9b-decahydroazuleno[4,5-b]furan-4-yl (2E)-2-methylbut-2-enoate	InChI=1S/C20H22O5/c1-6-9(2)19(22)24-14-8-11(4)15-13(21)7-10(3)16(15)18-17(14)12(5)20(23)25-18/h6,10,14,17-18H,4-5,7-8H2,1-3H3/b9-6+/t10-,14+,17-,18-/m1/s1	342.38570	C20H22O5	QFLXCTZTPACOEB-MIQTUIGVSA-N	[H][C@@]12[C@H](CC(=C)C3=C([C@H](C)CC3=O)[C@H]1OC(=O)C2=C)OC(=O)C(\\C)=C\\C		chebi:37581	chebi:51702	chebi:51689		reaxys	18556304;	;formula	C20H22O5;	;pmid	18239317
chebi:83626				tetradecanoyl-AMP(1-)		BAGJLYSFNJZQIG-FGSUIDRYSA-M	CCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	556.56950	C24H39N5O8P	InChI=1S/C24H40N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(30)37-38(33,34)35-14-17-20(31)21(32)24(36-17)29-16-28-19-22(25)26-15-27-23(19)29/h15-17,20-21,24,31-32H,2-14H2,1H3,(H,33,34)(H2,25,26,27)/p-1/t17-,20-,21-,24-/m1/s1	myristoyl-AMP(1-)	myristoyl adenylate(1-)	5'-O-[(tetradecanoyloxy)phosphinato]adenosine	tetradecanoyl adenylate(1-)	tetradecanoyl-AMP		chebi:83622	chebi:133490		formula	C24H39N5O8P
chebi:35390				galactarate(1-)		InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-1/t1-,2+,3+,4-	DSLZVSRJTYRBFB-DUHBMQHGSA-M	209.13086	hydrogen meso-galactarate	(2R,3S,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoate	O[C@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C(O)=O	C6H9O8		chebi:48871	chebi:35695		formula	C6H9O8
chebi:80724				HMT-toxin		InChI=1S/C41H68O13/c1-3-4-6-13-30(43)21-38(51)25-34(47)17-10-19-36(49)27-41(54)28-37(50)20-11-18-35(48)26-40(53)23-32(45)15-8-5-7-14-31(44)22-39(52)24-33(46)16-9-12-29(2)42/h30,38-41,43,51-54H,3-28H2,1-2H3	C41H68O13	CCCCCC(O)CC(O)CC(=O)CCCC(=O)CC(O)CC(=O)CCCC(=O)CC(O)CC(=O)CCCCCC(=O)CC(O)CC(=O)CCCC(C)=O	768.97080	VKUFHMGHXWTHSS-UHFFFAOYSA-N		chebi:2571		cas	69935-16-6;	;kegg	C16784;	;formula	C41H68O13
chebi:84428				1-heptadecanoyl-2-myristoyl-sn-glycero-3-phosphate(2-)		632.85000	InChI=1S/C34H67O8P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-33(35)40-30-32(31-41-43(37,38)39)42-34(36)29-27-25-23-21-18-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,37,38,39)/p-2/t32-/m1/s1	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC	PA(17:0/14:0)(2-)	(2R)-3-(heptadecanoyloxy)-2-(tetradecanoyloxy)propyl phosphate	SILURWCVERGITL-JGCGQSQUSA-L	1-heptadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate	C34H65O8P		chebi:58608		formula	C34H65O8P
chebi:108590				(1R,2R,4S)-2-ethyl-2,4,5,7,10-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid methyl ester		C22H20O9	CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O	RWCVSDKDFSVZNF-KRYGIPSASA-N	428.390	InChI=1S/C22H20O9/c1-3-22(30)7-12(25)13-8(17(22)21(29)31-2)6-9-14(19(13)27)20(28)16-11(24)5-4-10(23)15(16)18(9)26/h4-6,12,17,23-25,27,30H,3,7H2,1-2H3/t12-,17-,22+/m0/s1		chebi:25830		lincs	LSM-19968;	;formula	C22H20O9
chebi:46215		chebi:21992	chebi:46200	chebi:46310	chebi:46078		O(4')-sulfo-L-tyrosine		L-Tyrosine O-sulfate	O=C(O)[C@@H](N)CC=1C=CC(=CC1)OS(O)(=O)=O	Tyrosine O-sulfate	261.253	(2S)-2-azanyl-3-(4-sulfooxyphenyl)propanoic acid	CIQHWLTYGMYQQR-QMMMGPOBSA-N	(2S)-2-amino-3-[4-(sulfooxy)phenyl]propanoic acid	Sulfotyrosine	Tyrosine sulfate	C9H11NO6S	O-sulfo-L-tyrosine	InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1		chebi:37862	chebi:37919		pdbechem	TYS;	;formula	261.253	C9H11NO6S;	;cas	956-46-7;	;pmid	26449609;	;lincs	LSM-36390;	;reaxys	2221342
chebi:86562				4-allyl-2,6-dimethoxyphenol		FWMPKHMKIJDEMJ-UHFFFAOYSA-N	2,6-dimethoxy-4-(prop-2-en-1-yl)phenol	C11H14O3	InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4,6-7,12H,1,5H2,2-3H3	COc1cc(CC=C)cc(OC)c1O	194.22710		chebi:51681		reaxys	1911973;	;formula	C11H14O3
chebi:67803				3-O-[beta-D-xylopyranosyl(1->2)-alpha-L-arabinopyranosyl(1->6)]-beta-D-glucopyranosyl oleanolic acid		[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1([H])OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O	C46H74O16	InChI=1S/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)61-38-35(54)33(52)32(51)26(60-38)21-59-39-36(31(50)25(48)20-58-39)62-37-34(53)30(49)24(47)19-57-37/h8,23-39,47-54H,9-21H2,1-7H3,(H,55,56)/t23-,24+,25-,26+,27-,28+,29-,30-,31-,32+,33-,34+,35+,36+,37-,38-,39-,43-,44+,45+,46-/m0/s1	WBBKABSSSHJZGN-WCSFHXAVSA-N	883.07020				pmid	21314099;	;formula	C46H74O16
chebi:131966				(2Z,4S,5R)-2-amino-4,5,6-trihydroxyhex-2-enoic acid		C(=O)(/C(/N)=C/[C@H](O)[C@H](O)CO)O	177.155	InChI=1S/C6H11NO5/c7-3(6(11)12)1-4(9)5(10)2-8/h1,4-5,8-10H,2,7H2,(H,11,12)/b3-1-/t4-,5+/m0/s1	BWCRWWBHRAOURT-VYOXQMNSSA-N	(2Z)-2-amino-2,3-dideoxy-D-erythro-hex-2-enonic acid	C6H11NO5		chebi:63442	chebi:33704		metacyc	CPD-16808;	;formula	C6H11NO5
chebi:114640				N-[5-(1-azepanylsulfonyl)-2-chlorophenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)thio]acetamide		CN1C=NN=C1SCC(=O)NC2=C(C=CC(=C2)S(=O)(=O)N3CCCCCC3)Cl	C17H22ClN5O3S2	443.974	XFNCTCYYVGIOJU-UHFFFAOYSA-N	InChI=1S/C17H22ClN5O3S2/c1-22-12-19-21-17(22)27-11-16(24)20-15-10-13(6-7-14(15)18)28(25,26)23-8-4-2-3-5-9-23/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,20,24)		chebi:35358		lincs	LSM-26102;	;formula	C17H22ClN5O3S2
chebi:60437				[->2)-beta-Man-(1->2)-alpha-Man-(1->2)-[alpha-Glc-(1->3)]-alpha-Man(1->2)-alpha-Man(1->3)-beta-GlcNAc-(1->]2		SSRGLLAFPHWEDN-BXXPUQMKSA-N	C76H128N2O61	InChI=1S/C76H128N2O61/c1-15(91)77-29-54(39(101)25(11-87)117-65(29)116)129-70-60(48(110)36(98)20(6-82)122-70)136-76-64(57(42(104)28(14-90)128-76)132-68-52(114)44(106)32(94)18(4-80)120-68)139-74-62(50(112)38(100)24(10-86)126-74)135-72-58(46(108)34(96)22(8-84)124-72)133-66-30(78-16(2)92)55(40(102)26(12-88)118-66)130-71-61(49(111)37(99)21(7-83)123-71)137-75-63(56(41(103)27(13-89)127-75)131-67-51(113)43(105)31(93)17(3-79)119-67)138-73-59(47(109)35(97)23(9-85)125-73)134-69-53(115)45(107)33(95)19(5-81)121-69/h17-76,79-90,93-116H,3-14H2,1-2H3,(H,77,91)(H,78,92)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65-,66+,67-,68-,69+,70-,71-,72+,73-,74-,75-,76-/m1/s1	2045.80630	alpha-D-glucopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->3)-[beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose	[->2)-beta-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Glc-(1->3)]-alpha-D-Man(1->2)-alpha-D-Man(1->3)-beta-D-GlcNAc-(1->]2	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1NC(C)=O				pmid	7511532;	;formula	C76H128N2O61
chebi:76171				1-acyl-2-(10-methylenealkanoyl)-sn-3-glycerophospholipid		1-acyl-2-(10-methylene)-acyl-sn-glycero-3-phospholipid	C15H23O8PR3	[O-]P(=O)(O[*])OC[C@@H](COC([*])=O)OC(=O)CCCCCCCCC([*])=C		chebi:62643		formula	C15H23O8PR3
chebi:70280				Nitropyrrolin E		C\\C(CC[C@@H](O)C(C)(C)O)=C/CC[C@@](C)(Cl)[C@H](O)Cc1c[nH]c(c1)[N+]([O-])=O	C19H31ClN2O5	402.91300	InChI=1S/C19H31ClN2O5/c1-13(7-8-15(23)18(2,3)25)6-5-9-19(4,20)16(24)10-14-11-17(21-12-14)22(26)27/h6,11-12,15-16,21,23-25H,5,7-10H2,1-4H3/b13-6+/t15-,16-,19-/m1/s1	CAJMFLABBNVXCD-BMGPEXAXSA-N	(E,3R,10R,11R)-10-chloro-2,6,10-trimethyl-12-(5-nitro-1H-pyrrol-3-yl)dodec-6-ene-2,3,11-triol				pmid	21090803;	;formula	C19H31ClN2O5
chebi:98341				LSM-9720		CC(C)NC(=O)N1[C@@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)C(=O)N(C)C)[C@H]1[C@H]([C@@H]2CO)C(=O)O	482.530	InChI=1S/C25H30N4O6/c1-13(2)26-25(35)29-19-11-28-18(21(29)20(24(33)34)17(19)12-30)9-8-16(23(28)32)14-6-5-7-15(10-14)22(31)27(3)4/h5-10,13,17,19-21,30H,11-12H2,1-4H3,(H,26,35)(H,33,34)/t17-,19-,20+,21+/m1/s1	HBVVCYLQQFLTLW-PBASOCQRSA-N	C25H30N4O6				lincs	LSM-9720;	;formula	C25H30N4O6
chebi:38569				trimethacarb		Landrin	C11H15NO2		chebi:23003		cas	12407-86-2;	;formula	C11H15NO2
chebi:126112				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		698.773	C37H45F3N4O6	InChI=1S/C37H45F3N4O6/c1-24-21-44(25(2)23-45)35(47)31-20-30(41-34(46)27-11-6-5-7-12-27)17-18-32(31)50-26(3)10-8-9-19-49-33(24)22-43(4)36(48)42-29-15-13-28(14-16-29)37(38,39)40/h5-7,11-18,20,24-26,33,45H,8-10,19,21-23H2,1-4H3,(H,41,46)(H,42,48)/t24-,25-,26+,33+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F	DMWPLLJNUIKAOY-GMNHBYEWSA-N		chebi:24995		lincs	LSM-37679;	;formula	C37H45F3N4O6
chebi:83248				N-(2-hydroxyhexanoyl)sphinganine		415.65020	InChI=1S/C24H49NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-22(27)21(20-26)25-24(29)23(28)18-6-4-2/h21-23,26-28H,3-20H2,1-2H3,(H,25,29)/t21-,22+,23?/m0/s1	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)CCCC	N-(2-hydroxy-hexanoyl)-sphinganine	C24H49NO4	N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyhexanamide	IBQAJPHETRMPLD-ZVTBYLAHSA-N		chebi:83247		pmid	8713090	8603914;	;formula	C24H49NO4
chebi:124438				N-[(2S,3R,6S)-6-[2-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(3-pyridinyl)acetamide		431.486	LEDFMEUSPBTDMF-RCCFBDPRSA-N	CC1=C(C(=NO1)C)NC(=O)NCC[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)CC3=CN=CC=C3	InChI=1S/C21H29N5O5/c1-13-20(14(2)31-26-13)25-21(29)23-9-7-16-5-6-17(18(12-27)30-16)24-19(28)10-15-4-3-8-22-11-15/h3-4,8,11,16-18,27H,5-7,9-10,12H2,1-2H3,(H,24,28)(H2,23,25,29)/t16-,17+,18+/m0/s1	C21H29N5O5				lincs	LSM-35880;	;formula	C21H29N5O5
chebi:73725				N-gondoylethanolamine		InChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h9-10,24H,2-8,11-21H2,1H3,(H,23,25)/b10-9-	(11Z)-N-(2-hydroxyethyl)icos-11-enamide	C22H43NO2	N-(11Z)-eicosaenoylethanolamine	CCCCCCCC\\C=C/CCCCCCCCCC(=O)NCCO	YDKRGMXLBRWZJR-KTKRTIGZSA-N	N-cis-11-eicosaenoylethanolamine	353.58230		chebi:85282	chebi:29348	chebi:52640		reaxys	7641807;	;formula	C22H43NO2;	;lipid_maps_instance	LMFA08040010
chebi:20669				5beta-ergostane		C28H50	386.69660	InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25-,26-,27-,28+/m0/s1	WAAWMJYYKITCGF-XRWQUZPPSA-N	5beta-ergostane	[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@H](C)C(C)C		chebi:35512		beilstein	3203418;	;formula	C28H50
chebi:102309				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-pyridin-4-ylethyl)acetamide		QCHQNBIYSRQADD-QPXUXIHVSA-N	C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC(=CC=C3)C(F)(F)F)O)O[C@@H]1CC(=O)NCCC4=CC=NC=C4	InChI=1S/C26H32F3N3O4/c27-26(28,29)20-3-1-2-19(12-20)14-32-15-21(33)16-35-17-24-23(32)5-4-22(36-24)13-25(34)31-11-8-18-6-9-30-10-7-18/h1-3,6-7,9-10,12,21-24,33H,4-5,8,11,13-17H2,(H,31,34)/t21-,22+,23-,24+/m1/s1	507.546	C26H32F3N3O4				lincs	LSM-13662;	;formula	C26H32F3N3O4
chebi:121233				4-[(1H-benzimidazol-2-ylthio)methyl]-2-thiazolamine		C1=CC=C2C(=C1)NC(=N2)SCC3=CSC(=N3)N	262.356	RJNOQUZPWTYHLI-UHFFFAOYSA-N	C11H10N4S2	InChI=1S/C11H10N4S2/c12-10-13-7(5-16-10)6-17-11-14-8-3-1-2-4-9(8)15-11/h1-5H,6H2,(H2,12,13)(H,14,15)				lincs	LSM-32676;	;formula	C11H10N4S2
chebi:97574				1-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(2-fluorophenyl)urea		C1COCCN1C(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	485.506	RREKHFLFIWGNNG-MJHBTERZSA-N	C25H28FN3O6	InChI=1S/C25H28FN3O6/c26-19-3-1-2-4-20(19)28-25(32)27-15-5-6-21-17(11-15)18-12-16(34-22(14-30)24(18)35-21)13-23(31)29-7-9-33-10-8-29/h1-6,11,16,18,22,24,30H,7-10,12-14H2,(H2,27,28,32)/t16-,18-,22-,24+/m1/s1				lincs	LSM-8953;	;formula	C25H28FN3O6
chebi:111020				N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C24H41N3O6S	HNAHSZOZZNPVNF-ISJRUSPKSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C	InChI=1S/C24H41N3O6S/c1-17-14-27(18(2)16-28)24(29)21-13-20(25-34(6,30)31)10-11-22(21)33-19(3)9-7-8-12-32-23(17)15-26(4)5/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18+,19-,23-/m1/s1	499.666		chebi:24995		lincs	LSM-22463;	;formula	C24H41N3O6S
chebi:38432				(E,E)-3-chloromuconic acid		InChI=1S/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1+,4-3+	OC(=O)\\C=C\\C(Cl)=C/C(O)=O	C6H5ClO4	(2E,4E)-3-chlorohexa-2,4-dienedioic acid	176.55420	ICMVYBXQDUXEEE-MVJNYCIBSA-N		chebi:38428		beilstein	1724080;	;formula	C6H5ClO4
chebi:102359				N-[(2S,3S)-4-[benzenesulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-4-oxanecarboxamide		C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@@H](CN(C)C(=O)C2CCOCC2)OC	456.598	InChI=1S/C22H36N2O6S/c1-17(21(29-4)15-23(3)22(26)19-10-12-30-13-11-19)14-24(18(2)16-25)31(27,28)20-8-6-5-7-9-20/h5-9,17-19,21,25H,10-16H2,1-4H3/t17-,18+,21+/m0/s1	SLHJHGLJXJFOQY-WAOWUJCRSA-N	C22H36N2O6S		chebi:35358		lincs	LSM-13711;	;formula	C22H36N2O6S
chebi:119776				LSM-31220		KLNYWYJEFXGVNC-UHFFFAOYSA-N	InChI=1S/C14H13F3N2O3/c15-14(16,17)12(21)8-5-3-6-10(8)18-19-13(22)9-4-1-2-7-11(9)20/h1-2,4,7-8,20H,3,5-6H2,(H,19,22)	C14H13F3N2O3	314.260	C1CC(C(=NNC(=O)C2=CC=CC=C2O)C1)C(=O)C(F)(F)F		chebi:53443		lincs	LSM-31220;	;formula	C14H13F3N2O3
chebi:70104				(2E,4E,8E)-N-isobutyl-11-(3,4-methylenedioxyphenyl)undeca-2,4,8-trienamide		C22H29NO3	355.47060	CC(C)CNC(=O)\\C=C\\C=C\\CC\\C=C\\CCc1ccc2OCOc2c1	ZDZNXCGHTVJGMU-YBSKXHOQSA-N	InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h5-8,10,12-15,18H,3-4,9,11,16-17H2,1-2H3,(H,23,24)/b7-5+,8-6+,12-10+				pmid	21158422;	;formula	C22H29NO3
chebi:29512				AminoDAHP		ZGCVXINXGQLNFK-UHFFFAOYSA-N	NC(CC(=O)C(O)=O)C(O)C(O)COP(O)(O)=O	287.161	InChI=1S/C7H14NO9P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,10-11H,1-2,8H2,(H,12,13)(H2,14,15,16)	AminoDAHP	C7H14NO10P				kegg	C12106;	;formula	C7H14NO10P
chebi:4768				elatine		Elatine	C38H50N2O10	694.81108	Elatin	KOWWOODYPWDWOJ-LVBPXUMQSA-N	InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20?,22-,23-,25+,26+,28-,29+,30-,31+,34?,35+,36-,37+,38-/m1/s1	Aconitane-4-methanol, 20-ethyl-7,8-(methylenebis(oxy))-, 1,6,14,16-tetramethoxy-2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate(ester), (1-alpha,6-beta,14-alpha,16-beta)-	20-Ethyl-1,6,14,16-tetramethoxy-7,8-(methylenebis(oxy))aconitane-4-methanol l2-((3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoate (ester), (1alpha,6beta,14alpha,16beta)-	[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC)[C@@]1(C[C@@H]2OC)OCO[C@@]11[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC(=O)c1ccccc1N1C(=O)CC(C)C1=O	20-ethyl-1alpha,6beta,14alpha,16beta-tetramethoxy-7,8-[methylenebis(oxy)]aconitan-4-yl 2-(4-methyl-2,5-dioxopyrrolidin-1-yl)benzoate		chebi:35356	chebi:36054		kegg	C08681;	;formula	C38H50N2O10;	;cas	26000-16-8;	;reaxys	76560;	;knapsack	C00001637;	;pmid	20351801
chebi:55379				camphorsulfonic acid		(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methanesulfonic acid	232.29700	10-CSA	C10H16O4S	CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2	MIOPJNTWMNEORI-UHFFFAOYSA-N	2-Oxobornane-10-sulphonic acid	CSA	Reychler's acid	Camphersulfosaeure	InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)		chebi:33551		beilstein	2216194;	;cas	3144-16-9;	;formula	C10H16O4S
chebi:104225				1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4-(3-phenylprop-2-enyl)piperazine		InChI=1S/C21H23N3O4/c25-24(26)19-14-21-20(27-16-28-21)13-18(19)15-23-11-9-22(10-12-23)8-4-7-17-5-2-1-3-6-17/h1-7,13-14H,8-12,15-16H2	C21H23N3O4	C1CN(CCN1CC=CC2=CC=CC=C2)CC3=CC4=C(C=C3[N+](=O)[O-])OCO4	381.426	WYZVGISWGRQHQB-UHFFFAOYSA-N				lincs	LSM-15589;	;formula	C21H23N3O4
chebi:64761				propyl stearate		CCCCCCCCCCCCCCCCCC(=O)OCCC	InChI=1S/C21H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h3-20H2,1-2H3	Octadecanoic acid, propyl ester	326.55700	stearic acid propyl ester	C21H42O2	propyl octadecanoate	BTAXGNQLYFDKEF-UHFFFAOYSA-N		chebi:35748		cas	3634-92-2;	;pmid	18661154	18795330	17439666;	;formula	C21H42O2;	;reaxys	1791376
chebi:81073				Onjisaponin F		1589.67020	Polygalasaponin XXXI	HDLNHPZHTNFCNP-JJEFWQELSA-N	InChI=1S/C75H112O36/c1-31-53(105-44(82)14-11-33-21-39(96-8)56(98-10)40(22-33)97-9)50(88)58(109-64-52(90)57(108-66-59(91)75(95,29-78)30-101-66)54(32(2)102-64)106-62-51(89)55(38(81)27-100-62)107-61-48(86)45(83)37(80)26-99-61)65(103-31)111-68(94)73-18-17-69(3,4)23-35(73)34-12-13-42-70(5)24-36(79)60(110-63-49(87)47(85)46(84)41(25-76)104-63)72(7,67(92)93)43(70)15-16-71(42,6)74(34,28-77)20-19-73/h11-12,14,21-22,31-32,35-38,41-43,45-55,57-66,76-81,83-91,95H,13,15-20,23-30H2,1-10H3,(H,92,93)/b14-11+/t31-,32+,35+,36+,37+,38-,41-,42-,43-,45+,46-,47+,48-,49-,50+,51-,52-,53+,54+,55+,57+,58-,59+,60+,61+,62+,63+,64+,65+,66+,70-,71-,72+,73+,74+,75-/m1/s1	COc1cc(\\C=C\\C(=O)O[C@H]2[C@@H](C)O[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](C)([C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)C(O)=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@H]2O)cc(OC)c1OC	C75H112O36				kegg	C17417;	;formula	C75H112O36
chebi:130559				N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C36H55N3O7S	HIKKVCQPDRGGEN-PNCWTNKOSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)CC4CCCCC4	InChI=1S/C36H55N3O7S/c1-26-22-39(27(2)25-40)36(41)33-21-30(37-47(42,43)32-17-15-31(44-5)16-18-32)14-19-34(33)46-28(3)11-9-10-20-45-35(26)24-38(4)23-29-12-7-6-8-13-29/h14-19,21,26-29,35,37,40H,6-13,20,22-25H2,1-5H3/t26-,27+,28+,35+/m1/s1	673.905		chebi:24995		lincs	LSM-42108;	;formula	C36H55N3O7S
chebi:85911				3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid		3-keto-23,24-dinorchola-1,4-dien-22-oic acid	20-Carboxy-1,4-pregnadien-3-one	InChI=1S/C22H30O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h8,10,12-13,16-19H,4-7,9,11H2,1-3H3,(H,24,25)/t13-,16-,17+,18-,19-,21-,22+/m0/s1	342.47180	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(O)=O	C22H30O3	OZESBBVMFLIODA-WAMTXRNCSA-N	3-keto-23,24-bisnorchola-1,4-dien-22-oic acid	3-oxo-23,24-dinorchola-1,4-dien-22-oic acid		chebi:77166		cas	20248-18-4;	;pmid	21987574;	;reaxys	4526990;	;formula	C22H30O3;	;metacyc	CPD-13738
chebi:77809				7-O-methylvitexin 2''-O-alpha-L-rhamnoside(1-)		(1S)-1,5-anhydro-2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-[2-(4-hydroxyphenyl)-7-methoxy-5-oxido-4-oxo-4H-chromen-8-yl]-D-glucitol	InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3/p-1/t10-,17+,20-,21+,22+,23-,24+,26-,27+,28-/m0/s1	HFUYHHROXLKXRR-WBXLRLGPSA-M	C28H31O14	591.53790	COc1cc([O-])c2c(oc(cc2=O)-c2ccc(O)cc2)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O				formula	C28H31O14
chebi:31408				Clebopride malate		C20H25ClN3O2.C4H5O5	Clebopride malate				cas	57645-91-7;	;kegg	D01742;	;formula	C20H25ClN3O2.C4H5O5
chebi:37563				CTP(4-)		CTP	PCDQPRRSZKQHHS-XVFCMESISA-J	InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1	ctp	479.12468	Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1	cytidine 5'-triphosphate(4-)	C9H12N3O14P3		chebi:23521		beilstein	4732530;	;gmelin	1265115;	;formula	C9H12N3O14P3
chebi:123903				1-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C29H35Cl2N5O5	604.526	WFBFGDCPYFNMAV-VDYXTEHCSA-N	InChI=1S/C29H35Cl2N5O5/c1-16-12-36(17(2)15-37)28(38)22-11-21(32-29(39)33-27-18(3)34-41-19(27)4)7-9-25(22)40-26(16)14-35(5)13-20-6-8-23(30)24(31)10-20/h6-11,16-17,26,37H,12-15H2,1-5H3,(H2,32,33,39)/t16-,17-,26+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO		chebi:23697		lincs	LSM-35345;	;formula	C29H35Cl2N5O5
chebi:114102				N-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide		InChI=1S/C25H30N4O5/c1-16-12-29(17(2)14-30)25(32)21-9-20(19-7-5-18(10-26)6-8-19)11-27-24(21)34-22(16)13-28(3)23(31)15-33-4/h5-9,11,16-17,22,30H,12-15H2,1-4H3/t16-,17+,22-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO	NTWQDWFFMZTMNG-JKSBSHDWSA-N	C25H30N4O5	466.530				lincs	LSM-25534;	;formula	C25H30N4O5
chebi:115526				2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-dihydrobenzimidazole		306.533	C1=CC=C2C(=C1)NC(=C(C(=C(Cl)Cl)Cl)[N+](=O)[O-])N2	InChI=1S/C10H6Cl3N3O2/c11-7(9(12)13)8(16(17)18)10-14-5-3-1-2-4-6(5)15-10/h1-4,14-15H	NMWNNVAECBLGFO-UHFFFAOYSA-N	C10H6Cl3N3O2				lincs	LSM-26983;	;formula	C10H6Cl3N3O2
chebi:66774				Pordamacrine A, (rel)-		STEHXMPTKMFKML-MXJQEVSQSA-N	C23H31NO5	401.49590	[H][C@]12CCC3=C4[C@]([H])(CC3)[C@@H](C[C@]43[C@@]1(CO)C=C[C@]1(O)[C@H](C)CN(C2)[C@]31O)C(=O)OC	InChI=1S/C23H31NO5/c1-13-10-24-11-15-5-3-14-4-6-16-17(19(26)29-2)9-21(18(14)16)20(15,12-25)7-8-22(13,27)23(21,24)28/h7-8,13,15-17,25,27-28H,3-6,9-12H2,1-2H3/t13-,15-,16-,17-,20-,21-,22+,23+/m1/s1				pmid	17708656;	;formula	C23H31NO5
chebi:34655				cortancyl		InChI=1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12C	21-Acetoxy-17alpha-hydroxypregna-1,4-diene-3,11,20-trione	MOVRKLZUVNCBIP-RFZYENFJSA-N	delta'-Dehydrocortisone acetate	17-hydroxy-3,11,20-trioxopregna-1,4-dien-21-yl acetate	delta1-Cortisone-21-acetate	1,4-Pregnadien-17alpha,21-diol-3,11,20-trione-21-acetate	Prednisone 21-acetate	Cortancyl	400.46480	C23H28O6		chebi:36885	chebi:77166	chebi:47787	chebi:47622		beilstein	2342061;	;cas	125-10-0;	;kegg	C14668	D08416;	;formula	C23H28O6;	;drugbank	DB00635
chebi:74993				Tyr-Ile		L-Tyr-L-Ile	YI	tyrosylisoleucine	C15H22N2O4	CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O	294.34620	L-tyrosyl-L-isoleucine	InChI=1S/C15H22N2O4/c1-3-9(2)13(15(20)21)17-14(19)12(16)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,3,8,16H2,1-2H3,(H,17,19)(H,20,21)/t9-,12-,13-/m0/s1	QJKMCQRFHJRIPU-XDTLVQLUSA-N	Tyrosyl-Isoleucine		chebi:46761		hmdb	HMDB29108;	;reaxys	3559679;	;formula	C15H22N2O4
chebi:127738				2-(dimethylamino)-1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(4-oxanylmethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		C28H42N4O4	YSVODDHIUQNYBN-DEOSSOPVSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)C(=O)CN(C)C)CC5CCOCC5)CO	InChI=1S/C28H42N4O4/c1-29(2)17-25(34)31-11-9-28(10-12-31)19-32(16-20-7-13-36-14-8-20)24(18-33)27-26(28)22-6-5-21(35-4)15-23(22)30(27)3/h5-6,15,20,24,33H,7-14,16-19H2,1-4H3/t24-/m0/s1	498.659				lincs	LSM-39295;	;formula	C28H42N4O4
chebi:121946				N-(3,4-dimethylphenyl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxyanilino]acetamide		442.533	CC1=C(C=C(C=C1)NC(=O)CN(C2=CC=C(C=C2)OC)S(=O)(=O)C3=C(NN=C3C)C)C	InChI=1S/C22H26N4O4S/c1-14-6-7-18(12-15(14)2)23-21(27)13-26(19-8-10-20(30-5)11-9-19)31(28,29)22-16(3)24-25-17(22)4/h6-12H,13H2,1-5H3,(H,23,27)(H,24,25)	QVTJDAICPQMUMU-UHFFFAOYSA-N	C22H26N4O4S		chebi:35358		lincs	LSM-33389;	;formula	C22H26N4O4S
chebi:79015				(19R)-19-hydroxyicosanoic acid		328.52980	C[C@@H](O)CCCCCCCCCCCCCCCCCC(O)=O	(R)-19-hydroxyicosanoic acid	InChI=1S/C20H40O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)/t19-/m1/s1	C20H40O3	(19R)-19-hydroxyeicosanoic acid	NRYRXKPIZDFLGD-LJQANCHMSA-N	(19R)-19-hydroxyarachidic acid	(R)-19-hydroxyarachidic acid	(19R)-19-hydroxyicosanoic acid		chebi:15904	chebi:78954		formula	C20H40O3
chebi:74883				Tyr-Glu		N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	tyrosylglutamic acid	L-tyrosyl-L-glutamic acid	InChI=1S/C14H18N2O6/c15-10(7-8-1-3-9(17)4-2-8)13(20)16-11(14(21)22)5-6-12(18)19/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22)/t10-,11-/m0/s1	Tyrosyl-Glutamate	L-Tyr-L-Glu	310.30250	C14H18N2O6	YE	PDSLRCZINIDLMU-QWRGUYRKSA-N		chebi:46761		hmdb	HMDB29104;	;reaxys	2951967;	;formula	C14H18N2O6
chebi:82155				Chlorfenson		Clc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1	InChI=1S/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H	C12H8Cl2O3S	RZXLPPRPEOUENN-UHFFFAOYSA-N	303.16100		chebi:33555		cas	80-33-1;	;kegg	C19024;	;formula	C12H8Cl2O3S
chebi:98614				2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		InChI=1S/C30H32FN5O5/c1-36-25-8-7-21(17-28(37)33-15-12-19-10-13-32-14-11-19)41-27(25)18-40-26-9-6-20(16-22(26)29(36)38)34-30(39)35-24-5-3-2-4-23(24)31/h2-6,9-11,13-14,16,21,25,27H,7-8,12,15,17-18H2,1H3,(H,33,37)(H2,34,35,39)/t21-,25-,27+/m1/s1	KLEFMXRWIUTPPC-RMXYQJDTSA-N	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4F)CC(=O)NCCC5=CC=NC=C5	561.605	C30H32FN5O5				lincs	LSM-9993;	;formula	C30H32FN5O5
chebi:120870				5-[(5-methoxycarbonyl-2-methyl-3-furanyl)methoxy]-2-methyl-3-benzofurancarboxylic acid methyl ester		RKEHNDHIIBVEJV-UHFFFAOYSA-N	358.343	InChI=1S/C19H18O7/c1-10-12(7-16(25-10)18(20)22-3)9-24-13-5-6-15-14(8-13)17(11(2)26-15)19(21)23-4/h5-8H,9H2,1-4H3	C19H18O7	CC1=C(C=C(O1)C(=O)OC)COC2=CC3=C(C=C2)OC(=C3C(=O)OC)C				lincs	LSM-32313;	;formula	C19H18O7
chebi:746859				travoprost		Travatan	isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[(alpha,alpha,alpha-trifluoro-m-tolyl)oxy]-1-butenyl}cyclopentyl)-5-heptenoate	travoprost	CC(C)OC(=O)CCC\\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\\C=C\\[C@@H](O)COc1cccc(c1)C(F)(F)F	MKPLKVHSHYCHOC-AHTXBMBWSA-N	travoprostum	Travoprost	Travatan Z	propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}cyclopentyl]hept-5-enoate	500.54770	C26H35F3O6	InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1		chebi:33308	chebi:36066		wikipedia	Travoprost;	;kegg	D01964;	;hmdb	HMDB14432;	;formula	C26H35F3O6;	;cas	157283-68-6;	;drugbank	DB00287;	;pmid	22167541	22050687	22259229;	;reaxys	8739060
chebi:38648				dimethylbutyric acid		C6H12O2	dimethylbutanoic acids	dimethylbutyric acids	dimethylbutanoic acid		chebi:26666	chebi:39417	chebi:62499		formula	C6H12O2
chebi:113546				3-(1H-imidazol-5-ylmethylidene)-5-methoxy-1H-indol-2-one		QNUKRWAIZMBVCU-UHFFFAOYSA-N	InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)	241.246	COC1=CC2=C(C=C1)NC(=O)C2=CC3=CN=CN3	C13H11N3O2				lincs	LSM-24967;	;formula	C13H11N3O2
chebi:100134				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	C28H29N3O5	InChI=1S/C28H29N3O5/c1-17(18-6-3-2-4-7-18)30-26(33)14-21-13-23-22-12-20(31-28(34)19-8-5-11-29-15-19)9-10-24(22)36-27(23)25(16-32)35-21/h2-12,15,17,21,23,25,27,32H,13-14,16H2,1H3,(H,30,33)(H,31,34)/t17-,21-,23+,25+,27-/m1/s1	SNGIXDWGPLKZOT-CBYRCLPRSA-N	487.548				lincs	LSM-11513;	;formula	C28H29N3O5
chebi:71378				N-(2-hydroxyhenicosanoyl)-15-methylhexadecasphing-4-enine		N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]-2-hydroxyhenicosanamide	CCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	610.00640	InChI=1S/C38H75NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-26-29-32-37(42)38(43)39-35(33-40)36(41)31-28-25-22-20-17-18-21-24-27-30-34(2)3/h28,31,34-37,40-42H,4-27,29-30,32-33H2,1-3H3,(H,39,43)/b31-28+/t35-,36+,37?/m0/s1	N-(2-hydroxyheneicosanoyl)-15-methylhexadecasphing-4-enine	MOSGEDXWYQEHCU-UGRYJNRPSA-N	C38H75NO4		chebi:70846		formula	C38H75NO4
chebi:82505				3-Nitroperylene		InChI=1S/C20H11NO2/c22-21(23)18-11-10-16-14-7-2-5-12-4-1-6-13(19(12)14)15-8-3-9-17(18)20(15)16/h1-11H	297.30680	[O-][N+](=O)c1ccc2c3cccc4cccc(c5cccc1c25)c34	QZJXXFWGAGHMGG-UHFFFAOYSA-N	C20H11NO2				cas	20589-63-3;	;kegg	C19475;	;formula	C20H11NO2
chebi:104134				2-[[4-(2-pyridinyl)-1-piperazinyl]methyl]-1H-benzimidazole		293.367	C1CN(CCN1CC2=NC3=CC=CC=C3N2)C4=CC=CC=N4	FRPJGTNLZNXQEX-UHFFFAOYSA-N	InChI=1S/C17H19N5/c1-2-6-15-14(5-1)19-16(20-15)13-21-9-11-22(12-10-21)17-7-3-4-8-18-17/h1-8H,9-13H2,(H,19,20)	C17H19N5				lincs	LSM-15492;	;formula	C17H19N5
chebi:27811		chebi:27202	chebi:9872		undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine		N-acetylmuramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine-diphosphoundecaprenyl-N-acetylglucosamine	C94H157N9O25P2	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O	CALJPWOWZPDIQK-PRHZHQPTSA-N	1875.24520	InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1	Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine		chebi:27194		pmid	15228543;	;formula	C94H157N9O25P2
chebi:93373				N-(4-aminobutyl)-2-naphthalenesulfonamide		278.372	C14H18N2O2S	InChI=1S/C14H18N2O2S/c15-9-3-4-10-16-19(17,18)14-8-7-12-5-1-2-6-13(12)11-14/h1-2,5-8,11,16H,3-4,9-10,15H2	BUGAJERDTXSWQA-UHFFFAOYSA-N	C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)NCCCCN				lincs	LSM-3753;	;formula	C14H18N2O2S
chebi:70989				N(4)-acetylcytidine		4-acetyl-1-(beta-D-ribofuranosyl)cytosine	N-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}acetamide	285.25330	InChI=1S/C11H15N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h2-3,6,8-10,15,17-18H,4H2,1H3,(H,12,13,16,19)/t6-,8-,9-,10-/m1/s1	CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	N-acetylcytidine	C11H15N3O6	NIDVTARKFBZMOT-PEBGCTIMSA-N		chebi:23524	chebi:22160		hmdb	HMDB05923;	;formula	C11H15N3O6;	;cas	3768-18-1;	;patent	JP2005255604;	;reaxys	624343;	;metacyc	CPD-11648;	;pmid	22770225
chebi:24241				gibberellin A28		(1S,2S,3S,4S,5S,8R,9R,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4,8-tricarboxylic acid	gibberellin 28	InChI=1S/C20H26O8/c1-9-7-18-8-19(9,28)5-3-10(18)20(16(26)27)6-4-11(21)17(2,15(24)25)13(20)12(18)14(22)23/h10-13,21,28H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/t10-,11+,12-,13-,17-,18+,19+,20-/m1/s1	GA28	YPZCOEDTKIYBEB-ZVBXRXONSA-N	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)([C@@H](O)CC[C@@]21C(O)=O)C(O)=O	394.41564	C20H26O8	2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,4a,10beta-tricarboxylic acid		chebi:20859	chebi:27093		formula	C20H26O8
chebi:80418				Thiobenzamide		137.20200	InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)	C7H7NS	QIOZLISABUUKJY-UHFFFAOYSA-N	NC(=S)c1ccccc1				cas	2227-79-4;	;kegg	C16281;	;formula	C7H7NS
chebi:126647				(1R)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-yl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		C27H33ClN4O3	497.030	GOEKWDDDUSGPML-QHCPKHFHSA-N	CC(C)NC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CC=C(C=C5)Cl	InChI=1S/C27H33ClN4O3/c1-17(2)29-26(34)32-15-27(16-32)14-31(12-18-5-7-19(28)8-6-18)23(13-33)25-24(27)21-10-9-20(35-4)11-22(21)30(25)3/h5-11,17,23,33H,12-16H2,1-4H3,(H,29,34)/t23-/m0/s1				lincs	LSM-38210;	;formula	C27H33ClN4O3
chebi:90335				alpha-N-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)		[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6O)CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)OC[C@@H]([C@@H](*)O)NC(=O)*)O)O)O)NC(C)=O)O[C@@H]8O[C@H]([C@H]([C@H]([C@@H]8O)O)O)C)O)NC(=O)C)O	C61H99N4O45R2	alpha-N-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(1-)	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	III3FucVI3NeuAc-nLc6Cer(1-)	1608.441		chebi:79346		formula	C61H99N4O45R2
chebi:6453				Lichesterol		C28H44O	VILFZDAFELACSG-CMNOFMQQSA-N	InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22,24-25,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,27-,28+/m0/s1	CC(C)[C@@H](C)\\C=C\\[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3	396.649	Lichesterol				cas	50657-31-3;	;kegg	C08823;	;knapsack	C00003658;	;formula	C28H44O
chebi:126746				LSM-38309		InChI=1S/C29H35N3O5/c1-31-15-14-23-12-13-25(35-3)26(37-23)19-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23+,25+,26-/m0/s1	CN1CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	PPQNLGLVWDESKN-JMQONQOQSA-N	505.606	C29H35N3O5		chebi:24995		lincs	LSM-38309;	;formula	C29H35N3O5
chebi:92594				1-[2-(diphenylmethyl)oxyethyl]-4-(3-phenylprop-2-enyl)piperazine		InChI=1S/C28H32N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-17,28H,18-24H2	C28H32N2O	XFBDGHFDKJITGC-UHFFFAOYSA-N	C1CN(CCN1CCOC(C2=CC=CC=C2)C3=CC=CC=C3)CC=CC4=CC=CC=C4	412.568				lincs	LSM-2743;	;formula	C28H32N2O
chebi:31625				fluorometholone		InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1	Fluor-op	9-fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione	376.46170	Fluorometholon	NSC 33001	Oxylone	fluorometolona	C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12	fluorometholone	C22H29FO4	(6alpha,11beta)-9-fluoro-11,17-dihydroxy-6-methylpregna-1,4-diene-3,20-dione	FAOZLTXFLGPHNG-KNAQIMQKSA-N	9-Fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione	fluorometholonum		chebi:77166	chebi:36885		wikipedia	Fluorometholone;	;kegg	D01367;	;hmdb	HMDB14469;	;formula	C22H29FO4;	;cas	426-13-1;	;drugbank	DB00324;	;pmid	23225837	23865053	24227962	24493163	24074291	23023407	22821643	23429038;	;reaxys	3172388
chebi:35920				berbaman		DXOFVPWKAMNEHO-XZWHSSHBSA-N	C32H30N2O2	[H][C@@]12Cc3ccc(Oc4cccc(C[C@@]5([H])NCCc6cccc(Oc7ccc(CCN1)c2c7)c56)c4)cc3	474.59288	berbaman	InChI=1S/C32H30N2O2/c1-3-22-17-26(5-1)35-25-10-7-21(8-11-25)18-29-28-20-27(12-9-23(28)13-15-33-29)36-31-6-2-4-24-14-16-34-30(19-22)32(24)31/h1-12,17,20,29-30,33-34H,13-16,18-19H2/t29-,30+/m0/s1				formula	C32H30N2O2
chebi:108544				4-(4-chlorophenyl)sulfinyl-6-(methoxymethyl)-2-methylpyrimidine		C13H13ClN2O2S	ADJIMOHBRADXIH-UHFFFAOYSA-N	CC1=NC(=CC(=N1)S(=O)C2=CC=C(C=C2)Cl)COC	InChI=1S/C13H13ClN2O2S/c1-9-15-11(8-18-2)7-13(16-9)19(17)12-5-3-10(14)4-6-12/h3-7H,8H2,1-2H3	296.774				lincs	LSM-19918;	;formula	C13H13ClN2O2S
chebi:65381				albizoside C		InChI=1S/C107H170O54/c1-16-102(11,160-94-78(134)68(124)60(116)42(4)143-94)26-18-20-41(3)87(137)153-81-43(5)145-95(79(135)73(81)129)161-103(12,17-2)27-19-21-45(33-108)88(138)151-59-32-107(99(139)159-98-86(71(127)65(121)52(36-111)149-98)158-93-80(136)83(155-91-76(132)69(125)63(119)50(34-109)146-91)82(44(6)144-93)154-90-75(131)66(122)53(37-112)148-90)47(30-100(59,7)8)46-22-23-56-104(13)28-25-58(101(9,10)55(104)24-29-105(56,14)106(46,15)31-57(107)115)152-97-85(157-92-77(133)70(126)64(120)51(35-110)147-92)72(128)67(123)54(150-97)40-142-96-84(62(118)49(114)39-141-96)156-89-74(130)61(117)48(113)38-140-89/h16-17,20-22,42-44,47-86,89-98,108-136H,1-2,18-19,23-40H2,3-15H3/b41-20+,45-21+/t42-,43-,44+,47+,48-,49+,50-,51-,52-,53+,54-,55+,56-,57-,58+,59+,60-,61+,62+,63-,64-,65-,66+,67-,68+,69+,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82+,83+,84-,85-,86-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,102-,103-,104+,105-,106-,107-/m1/s1	2320.46230	alpha-L-arabinofuranosyl-(1->4)-[beta-D-glucopyranosyl-(1->3)]-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(3beta,16alpha,21beta)-21-{[(2E,6S)-6-[(6-deoxy-4-O-{(2E,6S)-6-[(6-deoxy-beta-D-glucopyranosyl)oxy]-2,6-dimethylocta-2,7-dienoyl}-beta-D-glucopyranosyl)oxy]-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-3-{[beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->6)]-beta-D-glucopyranosyl]oxy}-16-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC[C@H]1O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@]([H])(C[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@]([H])(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@@H](O[C@]4([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)OC(=O)C(\\CO)=C\\CC[C@](C)(O[C@]3([H])O[C@H](C)[C@@H](OC(=O)C(\\C)=C\\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)C=C)[C@H](O)[C@H]3O)C=C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	BQDFVCQKHXIFEZ-DEUCODPWSA-N	21-O-{(2E,6S)-2-hydroxymethyl-6-methyl-6-O-[4-O-(2'E,6'S)-2',6'-dimethyl-6'-O-beta-D-quinovopyranosyl-2',7'-octadienoyl-beta-D-quinovopyranosyl]-2,7-octadienoyl}-3-O-{beta-D-xylopyranosyl-(1->2)-beta-D-arabinopyranosyl-(1->6)-[beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranosyl}acacic acid 28-O-beta-D-glucopyranosyl-(1->3)-[alpha-L-arabinofuranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl ester	C107H170O54				pmid	19256478;	;formula	C107H170O54;	;reaxys	19854330
chebi:114986				N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]thio]acetamide		JDSTZSYKWPWHOA-UHFFFAOYSA-N	C21H23N3O4S	InChI=1S/C21H23N3O4S/c1-14-5-4-6-16(11-14)20-23-24-21(28-20)29-13-19(25)22-10-9-15-7-8-17(26-2)18(12-15)27-3/h4-8,11-12H,9-10,13H2,1-3H3,(H,22,25)	CC1=CC=CC(=C1)C2=NN=C(O2)SCC(=O)NCCC3=CC(=C(C=C3)OC)OC	413.492		chebi:51681		lincs	LSM-26448;	;formula	C21H23N3O4S
chebi:85276				(3E)-phycoerythrobilin(2-)		CNEWLWMGPFUJPG-JCEXRVCVSA-L	584.66320	InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7+,27-14-,29-15-/t19-,26-/m1/s1	C33H36N4O6	C\\C=C1/[C@@H](C)C(=O)N/C/1=C\\C1=N\\C(=C/c2[nH]c(C[C@H]3NC(=O)C(C=C)=C3C)c(C)c2CCC([O-])=O)\\C(CCC([O-])=O)=C1C	(2R,3E)-phycoerythrobilin		chebi:28965		pmid	17726096;	;formula	C33H36N4O6
chebi:69432				fungisterol		C28H48O	(5alpha)-ergost-7beta-en-3-ol	InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18-22,24-26,29H,7-9,11-17H2,1-6H3/t19-,20+,21-,22-,24+,25-,26-,27-,28+/m0/s1	gamma-ergostenol	PUGBZUWUTZUUCP-ZRKHGVCBSA-N	Delta(7)-ergostenol	CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	400.68010		chebi:36836		wikipedia	Fungisterol;	;cas	516-78-9;	;formula	C28H48O;	;lipid_maps_instance	LMST01030105;	;agr	IND500660850;	;pmid	21848266	394825	10548595	2689285;	;reaxys	3216965
chebi:46873				6-carboxypyridine-3-carboxylate		LVPMIMZXDYBCDF-UHFFFAOYSA-M	C7H4NO4	OC(=O)c1ccc(cn1)C([O-])=O	InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-1	166.11100	2-carboxypyridine-5-carboxylate	6-carboxynicotinate	6-carboxypyridine-3-carboxylate		chebi:46870		gmelin	1570387;	;formula	C7H4NO4
chebi:40520				(S)-2-amino-6-boronohexanoic acid		(2S)-2-amino-6-boronohexanoic acid	(2S)-2-amino-6-(dihydroxyboryl)hexanoic acid	N[C@@H](CCCCB(O)O)C(O)=O	C6H14BNO4	6-borono-L-norleucine	ABH	6-(dihydroxyboryl)-L-norleucine	2(S)-AMINO-6-BORONOHEXANOIC ACID	InChI=1S/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/t5-/m0/s1	174.99100	HFKKMXCOJQIYAH-YFKPBYRVSA-N		chebi:83822		beilstein	8486411;	;drugbank	DB01983;	;pdbechem	AB5;	;pmid	16141327;	;formula	C6H14BNO4
chebi:83109				(2S)-2,6-dimethylheptyl hydrogen sulfate		C9H20O4S	InChI=1S/C9H20O4S/c1-8(2)5-4-6-9(3)7-13-14(10,11)12/h8-9H,4-7H2,1-3H3,(H,10,11,12)/t9-/m0/s1	LICTUMJMBMBMQH-VIFPVBQESA-N	CC(C)CCC[C@H](C)COS(O)(=O)=O	(2S)-2,6-dimethylheptyl hydrogen sulfate	224.31800		chebi:83108		formula	C9H20O4S
chebi:113603				N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	InChI=1S/C28H39N5O4/c1-19-15-33(20(2)18-34)28(36)22-10-7-11-23(31-27(35)24-14-29-12-13-30-24)26(22)37-25(19)17-32(3)16-21-8-5-4-6-9-21/h7,10-14,19-21,25,34H,4-6,8-9,15-18H2,1-3H3,(H,31,35)/t19-,20+,25+/m0/s1	QUBNYOYZPRCGDK-WZOHSFFVSA-N	509.641	C28H39N5O4		chebi:37622		lincs	LSM-25035;	;formula	C28H39N5O4
chebi:126239				1-[(8S,9S,10R)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone		452.386	C21H30BrN3O3	KXKKPFBBPZKNMX-DYXWJJEUSA-N	InChI=1S/C21H30BrN3O3/c22-17-5-3-16(4-6-17)21-18-13-24(7-1-2-8-25(18)19(21)15-26)20(27)14-23-9-11-28-12-10-23/h3-6,18-19,21,26H,1-2,7-15H2/t18-,19+,21+/m1/s1	C1CCN2[C@H](CN(C1)C(=O)CN3CCOCC3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)Br				lincs	LSM-37805;	;formula	C21H30BrN3O3
chebi:82508				N'-Nitrosoanatabine		C10H11N3O	189.21380	NAT	DBDSNSPWDDZRQK-SNVBAGLBSA-N	InChI=1S/C10H11N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h2-4,6-8,10H,1,5H2/t10-/m1/s1	O=NN1C=CCC[C@@H]1c1cccnc1				cas	71267-22-6;	;kegg	C19478;	;formula	C10H11N3O
chebi:15449		chebi:18553	chebi:10871	chebi:18552	chebi:191		(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA		(S,S)-3-hydroxy-2-methylbutanoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(S,S)-3-hydroxy-2-methylbutyryl-coenzyme A	(2S,3S)-3-hydroxy-2-methylbutanoyl-coenzyme A	C26H44N7O18P3S	PEKYNTFSOBAABV-LQUDNSJZSA-N	InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,14-,15+,18+,19+,20-,24+/m0/s1	(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA	867.65122	(S)-3-Hydroxy-2-methylbutyryl-CoA	C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:20060	chebi:15455	chebi:24685	chebi:25286		kegg	C04405;	;formula	C26H44N7O18P3S
chebi:83271				1-(4-\{4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl\}piperidin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone		1-(4-{4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone	539.52100	InChI=1S/C24H22F5N5O2S/c1-13-9-20(24(27,28)29)31-34(13)11-21(35)33-7-5-14(6-8-33)23-30-18(12-37-23)17-10-19(36-32-17)22-15(25)3-2-4-16(22)26/h2-4,9,12,14,19H,5-8,10-11H2,1H3	Cc1cc(nn1CC(=O)N1CCC(CC1)c1nc(cs1)C1=NOC(C1)c1c(F)cccc1F)C(F)(F)F	C24H22F5N5O2S	IAQLCKZJGNTRDO-UHFFFAOYSA-N		chebi:37622		formula	C24H22F5N5O2S
chebi:109557				1-(diphenylmethyl)-4-(3-phenylprop-1-enyl)piperazine		SSKFWBSXNIWCBH-UHFFFAOYSA-N	InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-12,14-18,26H,13,19-22H2	C1CN(CCN1C=CCC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4	368.515	C26H28N2				lincs	LSM-20985;	;formula	C26H28N2
chebi:108452				N-(2-furanylmethylideneamino)-3,5-dinitrobenzamide		HQKKTKGCUXHHCK-UHFFFAOYSA-N	C1=COC(=C1)C=NNC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]	304.216	InChI=1S/C12H8N4O6/c17-12(14-13-7-11-2-1-3-22-11)8-4-9(15(18)19)6-10(5-8)16(20)21/h1-7H,(H,14,17)	C12H8N4O6				lincs	LSM-19828;	;formula	C12H8N4O6
chebi:113157				2-(4-methyl-1-piperazinyl)aniline		C11H17N3	CN1CCN(CC1)C2=CC=CC=C2N	191.273	INWHDRNGZMHXEZ-UHFFFAOYSA-N	InChI=1S/C11H17N3/c1-13-6-8-14(9-7-13)11-5-3-2-4-10(11)12/h2-5H,6-9,12H2,1H3				lincs	LSM-24568;	;formula	C11H17N3
chebi:36037				(5Z,9E,14Z)-icosa-5,9,14-trienoic acid		C20:3, n-6 cis, 11 trans, 15 cis	(5Z,9E,14Z)-eicosatrienoic acid	InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,11-12,15-16H,2-5,8-10,13-14,17-19H2,1H3,(H,21,22)/b7-6-,12-11+,16-15-	CCCCC\\C=C/CCC\\C=C\\CC\\C=C/CCCC(O)=O	306.48276	C20H34O2	(5Z,9E,14Z)-eicosa-5,9,14-trienoic acid	(5Z,9E,14Z)-icosa-5,9,14-trienoic acid	WTIGEPZSNQRUPU-SXOPFSEXSA-N	5c,9t,11t-20:3		chebi:36036		formula	C20H34O2
chebi:34012				(R)-Indenestrol A		C18H18O2	(R)-Indenestrol A	CCC1=C([C@H](C)c2cc(O)ccc12)c1ccc(O)cc1	BBOUFHMHCBZYJJ-LLVKDONJSA-N	266.335	InChI=1S/C18H18O2/c1-3-15-16-9-8-14(20)10-17(16)11(2)18(15)12-4-6-13(19)7-5-12/h4-11,19-20H,3H2,1-2H3/t11-/m1/s1		chebi:37910		cas	115217-03-3;	;kegg	C14546;	;formula	C18H18O2
chebi:105691				3-[3-(5-methyl-2-furanyl)-1-phenyl-4-pyrazolyl]-2-propenoic acid		AIFVXBUWNSFCAJ-UHFFFAOYSA-N	294.305	InChI=1S/C17H14N2O3/c1-12-7-9-15(22-12)17-13(8-10-16(20)21)11-19(18-17)14-5-3-2-4-6-14/h2-11H,1H3,(H,20,21)	C17H14N2O3	CC1=CC=C(O1)C2=NN(C=C2C=CC(=O)O)C3=CC=CC=C3				lincs	LSM-17053;	;formula	C17H14N2O3
chebi:45642				2-amino-4H-1,3-benzoxathiin-4-ol		DVFUKUONLVBBEH-SFYZADRCSA-N	2-AMINO-4H-1,3-BENZOXATHIIN-4-OL	InChI=1S/C8H9NO2S/c9-8-11-6-4-2-1-3-5(6)7(10)12-8/h1-4,7-8,10H,9H2/t7-,8+/m1/s1	183.22860	(2S,4R)-2-amino-4H-1,3-benzoxathiin-4-ol	[H]O[C@]1([H])S[C@]([H])(Oc2c([H])c([H])c([H])c([H])c12)N([H])[H]	C8H9NO2S				pdbechem	STH;	;formula	C8H9NO2S
chebi:71880				phosphatidylethanolamine O-44:5 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	phosphatidylethanolamine(O-44:5)	PE O-44:5	PE(O-44:5)	836.2152	C49H90NO7P		chebi:68488		formula	C49H90NO7P
chebi:118539				N-[2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]ethyl]-3-(1-piperidinyl)propanamide		462.583	InChI=1S/C24H38N4O5/c1-32-19-7-5-18(6-8-19)26-24(31)27-21-10-9-20(33-22(21)17-29)11-13-25-23(30)12-16-28-14-3-2-4-15-28/h5-8,20-22,29H,2-4,9-17H2,1H3,(H,25,30)(H2,26,27,31)/t20-,21-,22+/m0/s1	COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)CCN3CCCCC3	VIRGWJWOQCDSPY-FDFHNCONSA-N	C24H38N4O5				lincs	LSM-29988;	;formula	C24H38N4O5
chebi:100028				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		530.570	C30H30N2O7	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	InChI=1S/C30H30N2O7/c1-17(18-5-3-2-4-6-18)31-28(34)14-21-13-23-22-12-20(8-10-24(22)39-29(23)27(15-33)38-21)32-30(35)19-7-9-25-26(11-19)37-16-36-25/h2-12,17,21,23,27,29,33H,13-16H2,1H3,(H,31,34)(H,32,35)/t17-,21+,23+,27-,29-/m1/s1	PKVMSJKEIKOOIO-VFVMRXBTSA-N				lincs	LSM-11407;	;formula	C30H30N2O7
chebi:127797				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)OC)[C@@H](C)CO	ZELRDESQNQXQCO-DYLHXGEVSA-N	C28H40N4O5	InChI=1S/C28H40N4O5/c1-18(2)29-28(35)30-22-9-12-25-24(13-22)27(34)32(20(4)17-33)14-19(3)26(37-25)16-31(5)15-21-7-10-23(36-6)11-8-21/h7-13,18-20,26,33H,14-17H2,1-6H3,(H2,29,30,35)/t19-,20-,26-/m0/s1	512.642				lincs	LSM-39353;	;formula	C28H40N4O5
chebi:114262				2-[[(5-ethyl-2-thiophenyl)-oxomethyl]amino]-4-methyl-5-thiazolecarboxylic acid ethyl ester		YKFSPCPAAYVRLV-UHFFFAOYSA-N	324.421	C14H16N2O3S2	InChI=1S/C14H16N2O3S2/c1-4-9-6-7-10(20-9)12(17)16-14-15-8(3)11(21-14)13(18)19-5-2/h6-7H,4-5H2,1-3H3,(H,15,16,17)	CCC1=CC=C(S1)C(=O)NC2=NC(=C(S2)C(=O)OCC)C		chebi:33859		lincs	LSM-25722;	;formula	C14H16N2O3S2
chebi:105260				1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-ethoxyphenyl)methylideneamino]-5-[(4-methyl-1-piperidinyl)methyl]-4-triazolecarboxamide		YHOJEDMEPQJUIJ-UHFFFAOYSA-N	453.498	InChI=1S/C21H27N9O3/c1-3-32-17-7-5-4-6-15(17)12-23-25-21(31)18-16(13-29-10-8-14(2)9-11-29)30(28-24-18)20-19(22)26-33-27-20/h4-7,12,14H,3,8-11,13H2,1-2H3,(H2,22,26)(H,25,31)	C21H27N9O3	CCOC1=CC=CC=C1C=NNC(=O)C2=C(N(N=N2)C3=NON=C3N)CN4CCC(CC4)C		chebi:35618		lincs	LSM-16623;	;formula	C21H27N9O3
chebi:111963				N-[(4R,7S,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		KQGPOQXVBLOFLH-RZQQEMMASA-N	InChI=1S/C22H35N3O7S/c1-7-33(28,29)23-17-8-9-19-18(10-17)22(27)24(4)12-20(31-6)15(2)11-25(16(3)13-32-19)21(26)14-30-5/h8-10,15-16,20,23H,7,11-14H2,1-6H3/t15-,16+,20+/m0/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)COC)C	485.596	C22H35N3O7S		chebi:24995		lincs	LSM-23376;	;formula	C22H35N3O7S
chebi:104554				4-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C24H30FN3O4/c1-15-12-26-16(2)14-32-21-10-9-19(27-23(29)17-5-7-18(25)8-6-17)11-20(21)24(30)28(3)13-22(15)31-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H,27,29)/t15-,16-,22+/m0/s1	NMVKSNPKIBDAFP-PONJGIIJSA-N	C24H30FN3O4	443.512	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-15918;	;formula	C24H30FN3O4
chebi:61679				(-)-endo-alpha-bergamotene		InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15-/m0/s1	(1S,5S,6S)-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene	204.35110	YMBFCQPIMVLNIU-KKUMJFAQSA-N	CC(C)=CCC[C@@]1(C)[C@H]2CC=C(C)[C@@H]1C2	C15H24	(-)-endo-alpha-bergamotene		chebi:62755		reaxys	5249539;	;formula	C15H24;	;pmid	19155349
chebi:110875				N-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		InChI=1S/C35H60N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h17-18,21,26-29,33,40H,7-16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27+,28+,33+/m0/s1	XXBVUIDNUVBELT-AMBSETBHSA-N	616.876	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3	C35H60N4O5		chebi:24995		lincs	LSM-22319;	;formula	C35H60N4O5
chebi:233869				4-(phenylazo)aniline		QPQKUYVSJWQSDY-CCEZHUSRSA-N	4-(phenyldiazenyl)aniline	InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+	p-aminoazobenzene	4-[(E)-phenyldiazenyl]aniline	Aniline Yellow	C12H11N3	197.23580	4-Amino-1,1'-azobenzene	p-AAZB	Nc1ccc(cc1)\\N=N\\c1ccccc1	4-AAB	4-(Phenylazo)benzenamine	4-Phenylazo-phenylamine	4-Phenylazophenylamine	AAB	Aniline yellow	4-Aminoazobenzene		chebi:50471		wikipedia	Aniline_Yellow;	;kegg	C19187;	;formula	C12H11N3;	;cas	60-09-3;	;pmid	11084593	3607307	14906551	7265110	18844695	13233869	8365123	18321769	13243097	17899332	23760354	6010711;	;reaxys	513850
chebi:28592		chebi:8854	chebi:26575		ricinoleic acid		12-Hydroxy-9-octadecenoic acid	Ricinoleic acid	InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1	(cis,R)-12-hydroxyoctadec-9-enoic acid	C18H34O3	WBHHMMIMDMUBKC-QJWNTBNXSA-N	12-OH 9c-18:1	12-Hydroxy-cis-9-octadecenoic acid	298.461	Ricinolsaeure	ricinolic acid	(9Z,12R)-12-hydroxyoctadec-9-enoic acid	OC(CCCCCCC/C=C\\C[C@@H](CCCCCC)O)=O	(Z,R)-12-hydroxyoctadec-9-enoic acid	12-hydroxyoleic acid		chebi:85639		beilstein	1727811;	;kegg	C08365;	;formula	C18H34O3;	;lipid_maps_instance	LMFA01050233;	;cas	141-22-0;	;drugbank	DB02955;	;reaxys	1727811;	;knapsack	C00001237;	;pmid	19191319	18080873	9675028
chebi:78717				UDP-alpha-D-galactosamine(1-)		UDP-alpha-D-galactosamine	CYKLRRKFBPBYEI-KBQKSTHMSA-M	564.30960	C15H24N3O16P2	[NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H](O)[C@@H]1O	InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-1/t5-,6-,8-,9+,10-,11-,12-,13-,14-/m1/s1				formula	C15H24N3O16P2
chebi:77556				SCH51344		316.35500	COc1ccc2nc3[nH]nc(C)c3c(NCCOCCO)c2c1	YWEGXZZAORIRQR-UHFFFAOYSA-N	2-{2-[(6-methoxy-3-methyl-1H-pyrazolo[3,4-b]quinolin-4-yl)amino]ethoxy}ethanol	C16H20N4O3	InChI=1S/C16H20N4O3/c1-10-14-15(17-5-7-23-8-6-21)12-9-11(22-2)3-4-13(12)18-16(14)20-19-10/h3-4,9,21H,5-8H2,1-2H3,(H2,17,18,19,20)		chebi:15734	chebi:35618		pmid	10667224	9309148	7585559;	;formula	C16H20N4O3
chebi:4951				Evoxanthidine		InChI=1S/C15H11NO4/c1-18-15-12-10(6-11-14(15)20-7-19-11)16-9-5-3-2-4-8(9)13(12)17/h2-6H,7H2,1H3,(H,16,17)	HHCAZEOWGVDROC-UHFFFAOYSA-N	C15H11NO4	Evoxanthidine	269.253	COc1c2OCOc2cc2[nH]c3ccccc3c(=O)c12				cas	668-35-9;	;kegg	C10668;	;knapsack	C00002157;	;formula	C15H11NO4
chebi:94741				N-hydroxy-7-(2-naphthalenylthio)heptanamide		C17H21NO2S	303.421	C1=CC=C2C=C(C=CC2=C1)SCCCCCCC(=O)NO	KPNNXHVGOKRBEF-UHFFFAOYSA-N	InChI=1S/C17H21NO2S/c19-17(18-20)9-3-1-2-6-12-21-16-11-10-14-7-4-5-8-15(14)13-16/h4-5,7-8,10-11,13,20H,1-3,6,9,12H2,(H,18,19)				lincs	LSM-5837;	;formula	C17H21NO2S
chebi:28673		chebi:1652	chebi:20181		3-oxopropanoyl-CoA		C24H38N7O18P3S	3-oxopropanoyl-coenzyme A	NMEYBPUHJHMRHU-IEXPHMLFSA-N	837.58100	InChI=1S/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=O	Malonyl semialdehyde-CoA	3-Oxopropionyl-CoA		chebi:26296		kegg	C05989;	;reaxys	78199;	;formula	C24H38N7O18P3S;	;metacyc	CPD-17259
chebi:8908				rubrofusarin		InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3	O1C2=C(C(C=C1C)=O)C(=C3C(=CC(=CC3=C2)OC)O)O	C15H12O5	FPNKCZKRICBAKG-UHFFFAOYSA-N	NSC 258316	5,6-dihydroxy-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one	272.253		chebi:35618		kegg	C09047;	;formula	C15H12O5;	;cas	3567-00-8;	;pmid	20543064	24117691	21296881	23557488	22377027	20506081;	;knapsack	C00002445;	;reaxys	278962
chebi:120364				3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]benzamide		BVKYPNZNGBYIEE-ULQDDVLXSA-N	380.411	C19H25FN2O5	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)N2CCOCC2)CO)NC(=O)C3=CC(=CC=C3)F	InChI=1S/C19H25FN2O5/c20-14-3-1-2-13(10-14)19(25)21-16-5-4-15(27-17(16)12-23)11-18(24)22-6-8-26-9-7-22/h1-3,10,15-17,23H,4-9,11-12H2,(H,21,25)/t15-,16-,17-/m0/s1				lincs	LSM-31807;	;formula	C19H25FN2O5
chebi:42619				(2R,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide		279.22402	(2R,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE	(2R,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide	C12H10FN3O4		chebi:48575		pdbechem	FIR;	;formula	C12H10FN3O4
chebi:128373				N-[[(2S,3S)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		505.629	C25H35N3O6S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO	InChI=1S/C25H35N3O6S/c1-17-14-28(18(2)16-29)25(30)21-8-7-9-22(26(3)4)24(21)34-23(17)15-27(5)35(31,32)20-12-10-19(33-6)11-13-20/h7-13,17-18,23,29H,14-16H2,1-6H3/t17-,18-,23+/m0/s1	OMQHFJKBCUHLTI-IUKKYPGJSA-N		chebi:35358		lincs	LSM-39928;	;formula	C25H35N3O6S
chebi:112999				1-[1-(2-benzofuranyl)ethylideneamino]-3-(2-methylphenyl)thiourea		GRIGWBIWQDASMQ-UHFFFAOYSA-N	C18H17N3OS	InChI=1S/C18H17N3OS/c1-12-7-3-5-9-15(12)19-18(23)21-20-13(2)17-11-14-8-4-6-10-16(14)22-17/h3-11H,1-2H3,(H2,19,21,23)	323.414	CC1=CC=CC=C1NC(=S)NN=C(C)C2=CC3=CC=CC=C3O2				lincs	LSM-24409;	;formula	C18H17N3OS
chebi:101581				2-[(2R,4aR,12aR)-8-[(2-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		QTFAPORQFWHYLC-ZTNFWEORSA-N	C23H25ClN2O7S	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4Cl)CC(=O)OC	InChI=1S/C23H25ClN2O7S/c1-26-18-9-8-15(12-22(27)31-2)33-20(18)13-32-19-10-7-14(11-16(19)23(26)28)25-34(29,30)21-6-4-3-5-17(21)24/h3-7,10-11,15,18,20,25H,8-9,12-13H2,1-2H3/t15-,18-,20+/m1/s1	508.974		chebi:35358		lincs	LSM-12944;	;formula	C23H25ClN2O7S
chebi:17351		chebi:25047	chebi:6479	chebi:42395		linoleic acid		Linoleic acid	all-cis-9,12-octadecadienoic acid	280.44550	acido linoleico	C18:2 9c, 12c omega6 todos cis-9,12-octadienoico	LINOLEIC ACID	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-	9-cis,12-cis-Octadecadienoic acid	OYHQOLUKZRVURQ-HZJYTTRNSA-N	cis,cis-9,12-octadecadienoic acid	acide linoleique	cis-Delta(9,12)-octadecadienoic acid	CCCCC\\C=C/C\\C=C/CCCCCCCC(O)=O	C18H32O2	linolic acid	(9Z,12Z)-Octadecadienoic acid	(9Z,12Z)-octadeca-9,12-dienoic acid	C18:2, n-6,9 all-cis	(Z,Z)-9,12-octadecadienoic acid	cis,cis-linoleic acid	acide cis-linoleique	LA	9Z,12Z-octadecadienoic acid		chebi:36009	chebi:25627		wikipedia	Linoleic_acid;	;pdbechem	EIC;	;kegg	C01595;	;formula	C18H32O2;	;lipid_maps_instance	LMFA01030120;	;beilstein	1727101;	;metacyc	LINOLEIC_ACID;	;knapsack	C00001224;	;pmid	15969511	6205897	11322990	17647039	24081493	14667063	11113630	23900039	14993245	19936816	15115315	16563718	19628674	15642793	16254037	11304127	18990554	18044828;	;cas	60-33-3;	;hmdb	HMDB00673;	;gmelin	57557;	;reaxys	1727101
chebi:70488				(-)-sanguinolignan D		CC(=O)O[C@@H]([C@@H]1[C@H](COC1=O)C(=O)c1ccc2OCOc2c1)c1ccc2OCOc2c1	426.37290	UABDDHIGAKYFRK-ONTRVFCTSA-N	(-)-(8R,7'S,8'S)-7'-acetoxy-3,3',4,4'-bis(methylenedioxy)-7-oxolignano-9',9-lactone	(S)-[(3S,4R)-4-(2H-1,3-benzodioxole-5-carbonyl)-2-oxooxolan-3-yl](2H-1,3-benzodioxol-5-yl)methyl acetate	C22H18O9	InChI=1S/C22H18O9/c1-11(23)31-21(13-3-5-16-18(7-13)30-10-28-16)19-14(8-26-22(19)25)20(24)12-2-4-15-17(6-12)29-9-27-15/h2-7,14,19,21H,8-10H2,1H3/t14-,19-,21+/m0/s1		chebi:37581		reaxys	21092031;	;formula	C22H18O9;	;pmid	20954722
chebi:100822				LSM-12196		InChI=1S/C25H25N3O6S/c1-15-6-3-4-8-21(15)35(32,33)28-20-13-27-19(23(28)22(18(20)14-29)25(31)34-2)10-9-17(24(27)30)16-7-5-11-26-12-16/h3-12,18,20,22-23,29H,13-14H2,1-2H3/t18-,20-,22+,23+/m1/s1	CC1=CC=CC=C1S(=O)(=O)N2[C@@H]3CN4C(=CC=C(C4=O)C5=CN=CC=C5)[C@H]2[C@H]([C@@H]3CO)C(=O)OC	C25H25N3O6S	495.550	IMWJJLFBFPCGES-SQMBMXPBSA-N				lincs	LSM-12196;	;formula	C25H25N3O6S
chebi:59353				(3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate		HMXOGGUFCBUALL-AATRIKPKSA-M	191.16020	C10H7O4	Oc1ccccc1\\C=C\\C(=O)C([O-])=O	(3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate	InChI=1S/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)/p-1/b6-5+		chebi:35179		formula	C10H7O4
chebi:108654				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide		C24H28N4O4S	YQJJHWKDDJGBPX-YZVOILCLSA-N	InChI=1S/C24H28N4O4S/c1-14-12-28(15(2)13-29)24(31)16-7-6-9-18(21(16)32-19(14)11-25-3)26-22(30)23-27-17-8-4-5-10-20(17)33-23/h4-10,14-15,19,25,29H,11-13H2,1-3H3,(H,26,30)/t14-,15-,19+/m0/s1	468.571	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC4=CC=CC=C4S3)O[C@@H]1CNC)[C@@H](C)CO				lincs	LSM-20053;	;formula	C24H28N4O4S
chebi:79042				tasimelteon		245.31690	InChI=1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1	C15H19NO2	VEC-162	tasimelteonum	tasimelteon	PTOIAAWZLUQTIO-GXFFZTMASA-N	VEC 162	BMS-214778	N-{[(1R,2R)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]methyl}propanamide	CCC(=O)NC[C@@H]1C[C@H]1c1cccc2OCCc12	BMS 214778	Hetlioz		chebi:29347		wikipedia	Tasimelteon;	;kegg	D09388;	;formula	C15H19NO2;	;cas	609799-22-6;	;patent	WO2013173707	WO2007137244	WO2007137224;	;pmid	24759294	19579175	22680635	12661062	24534583	21548834	24892896	24228714	24757362	22916799	24958945	24610704	19054552;	;reaxys	15439325
chebi:65968				glioperazine B		(3S,6S)-3-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-6-methoxy-3-(methylsulfanyl)piperazine-2,5-dione	CO[C@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@@](NC1=O)(SC)[C@@H](C)O	XBAWMOXUPDFOKQ-YKJXYISPSA-N	363.43100	InChI=1S/C17H21N3O4S/c1-10(21)17(25-3)15(23)19-16(24-2,14(22)20-17)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,18,21H,8H2,1-3H3,(H,19,23)(H,20,22)/t10-,16+,17+/m1/s1	C17H21N3O4S		chebi:16385	chebi:65061	chebi:25698		chemspider	10480064;	;pmid	17690474;	;formula	C17H21N3O4S;	;reaxys	11195587
chebi:17154		chebi:44258	chebi:14645	chebi:7556	chebi:25521		nicotinamide		Nicotinic acid amide	C6H6N2O	beta-pyridinecarboxamide	pyridine-3-carboxamide	Nicotinamide	122.12472	NC(=O)c1cccnc1	Nikotinsaeureamid	3-pyridinecarboxamide	nicotinamide	Nikotinamid	Nicotinsaeureamid	niacin	NICOTINAMIDE	vitamin B3	DFPAKSUCGFBDDF-UHFFFAOYSA-N	InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)	Nicotinamid	Niacinamide	Vitamin PP		chebi:25529		wikipedia	Nicotinamide;	;lincs	LSM-5428;	;kegg	D00036	C00153;	;formula	C6H6N2O;	;cas	98-92-0;	;patent	US2993051	US2904552;	;metacyc	NIACINAMIDE;	;knapsack	C00000209;	;reaxys	383619;	;beilstein	383619;	;pdbechem	NCA;	;hmdb	HMDB01406;	;gmelin	3336;	;drugbank	DB02701;	;pmid	15497767	18368629	18514428	21891976	22281243	15780941	23016598	8620561	22407380	25504347	17129213	14729974	22232263	23028781	12782109	22699421	19539713	22709272	22543086	23047329	21503886	22770225	18316796	22359146	21918528	24559077	24635573	18234191	19544437	25561219	23043891	12014919	22207684	15995937	14871431	22763693	12890690	16871361	18373238	12519385	22456321	17021258	10884473	21926578	22160932	22067079	22361740	18930755	11355130	18389009	22536229	18987186
chebi:8365				prazosin hydrochloride		WFXFYZULCQKPIP-UHFFFAOYSA-N	2-[4-(2-furoyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine hydrochloride	2-(4-(2-Furoyl)piperazin-1-yl)-4-amino-6,7-dimethoxyquinazoline hydrochloride	Prazosin clorhidrato	Prazosin HCl	419.86198	C19H21N5O4.HCl	[H+].[Cl-].COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1	1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)piperazine hydrochloride	InChI=1S/C19H21N5O4.ClH/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22);1H	C19H22ClN5O4				beilstein	4303561;	;drugbank	DB00457;	;kegg	D00609;	;formula	C19H21N5O4.HCl	C19H22ClN5O4;	;cas	19237-84-4
chebi:121713				2-[4-(difluoromethylthio)anilino]benzoic acid [2-(dimethylamino)-2-oxoethyl] ester		C18H18F2N2O3S	CN(C)C(=O)COC(=O)C1=CC=CC=C1NC2=CC=C(C=C2)SC(F)F	380.411	JLZDKNJXWPLGFL-UHFFFAOYSA-N	InChI=1S/C18H18F2N2O3S/c1-22(2)16(23)11-25-17(24)14-5-3-4-6-15(14)21-12-7-9-13(10-8-12)26-18(19)20/h3-10,18,21H,11H2,1-2H3		chebi:36054		lincs	LSM-33156;	;formula	C18H18F2N2O3S
chebi:65603				caudatin-3-O-beta-cymaropyranoside		InChI=1S/C35H54O10/c1-19(2)20(3)15-28(37)45-27-18-26-31(6)11-10-24(44-29-17-25(42-8)30(38)21(4)43-29)16-23(31)9-12-34(26,40)35(41)14-13-33(39,22(5)36)32(27,35)7/h9,15,19,21,24-27,29-30,38-41H,10-14,16-18H2,1-8H3/b20-15+/t21-,24+,25+,26-,27-,29+,30-,31+,32-,33-,34+,35-/m1/s1	HXGDOYDEDXYRPY-MHKUKWNSSA-N	634.79730	[H][C@@]1(C[C@H](OC)[C@H](O)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]1(O)[C@]2([H])C[C@@H](OC(=O)\\C=C(/C)C(C)C)[C@]2(C)[C@@](O)(CC[C@]12O)C(C)=O	C35H54O10	(3beta,12beta,14beta,17alpha)-3-[(2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy]-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3,4-dimethylpent-2-enoate		chebi:51867	chebi:51702	chebi:26878		reaxys	15851976;	;formula	C35H54O10;	;pmid	18401845
chebi:37624				L-glucose		L-gluco-hexose	L-glucose	C6H12O6	L(-)-glucose		chebi:17234		cas	921-60-8;	;beilstein	1724626;	;formula	C6H12O6
chebi:25640				octamethylcyclotetrasiloxane		InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3	2,2,4,4,6,6,8,8-octamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane	C8H24O4Si4	C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1	cyclic dimethylsiloxane tetramer	296.61576	HMMGMWAXVFQUOA-UHFFFAOYSA-N	Oktamethylzyklotetrasiloxan	2,2,4,4,6,6,8,8-octamethyl-1,3,5,7,2,4,6,8-tetroxatetrasilocane	Octamethylcyclotetrasiloxane				um-bbd_compid	c0578;	;formula	C8H24O4Si4;	;gmelin	408865;	;cas	556-67-2;	;beilstein	1787074;	;pmid	24012894	23200569	24279694;	;reaxys	1787074
chebi:129877				[(3aR,4S,9bR)-1-(1,3-benzodioxol-5-ylmethyl)-8-[2-(4-fluorophenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		InChI=1S/C28H25FN2O3/c29-21-7-3-18(4-8-21)1-2-19-5-9-24-23(13-19)28-22(25(16-32)30-24)11-12-31(28)15-20-6-10-26-27(14-20)34-17-33-26/h3-10,13-14,22,25,28,30,32H,11-12,15-17H2/t22-,25-,28-/m1/s1	C28H25FN2O3	PDJAAYZWMZIDIM-WSOLHVCVSA-N	456.509	C1CN([C@@H]2[C@H]1[C@H](NC3=C2C=C(C=C3)C#CC4=CC=C(C=C4)F)CO)CC5=CC6=C(C=C5)OCO6				lincs	LSM-41428;	;formula	C28H25FN2O3
chebi:87903				an alpha-mycolate		(CH2)n.(CH2)m.(CH2)l.(CH2)kC11H17O3	(Z,Z)-dicyclopropyl-alpha-mycolate	C1C(C1CC2C(CC)C2)C[C@@H](O)[C@H](C([O-])=O)CC	InChI=1S/C15H26O3/c1-3-9-5-10(9)6-11-7-12(11)8-14(16)13(4-2)15(17)18/h9-14,16H,3-8H2,1-2H3,(H,17,18)/p-1/t9?,10?,11?,12?,13-,14-/m1/s1	0.0	QRLPHSLZHKIQHB-NCXJMQDXSA-M				pmid	24374164	22659327;	;formula	(CH2)n.(CH2)m.(CH2)l.(CH2)kC11H17O3
chebi:130233				1-[(2S,3R)-1-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(4-morpholinyl)ethanone		C25H30FN3O3	InChI=1S/C25H30FN3O3/c26-21-8-6-19(7-9-21)14-29-22(16-30)24(20-4-2-1-3-5-20)25(29)17-28(18-25)23(31)15-27-10-12-32-13-11-27/h1-9,22,24,30H,10-18H2/t22-,24-/m1/s1	BMVLNPVPSCCDDT-ISKFKSNPSA-N	C1COCCN1CC(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CC=C(C=C4)F)CO)C5=CC=CC=C5	439.523				lincs	LSM-41782;	;formula	C25H30FN3O3
chebi:121541				4-[1-(2,4-dichlorophenyl)-2-nitroethyl]-5-(2-hydroxyphenyl)-1,2-dihydropyrazol-3-one		394.209	C17H13Cl2N3O4	C1=CC=C(C(=C1)C2=C(C(=O)NN2)C(C[N+](=O)[O-])C3=C(C=C(C=C3)Cl)Cl)O	InChI=1S/C17H13Cl2N3O4/c18-9-5-6-10(13(19)7-9)12(8-22(25)26)15-16(20-21-17(15)24)11-3-1-2-4-14(11)23/h1-7,12,23H,8H2,(H2,20,21,24)	APQNTBCJKKGZJG-UHFFFAOYSA-N				lincs	LSM-32984;	;formula	C17H13Cl2N3O4
chebi:88252				(11Z,14Z)-icosadienoyl-containing glycerolipid		an (11Z,14Z)-icosadienoyl-containing glycerolipid	C(CCCCC/C=C\\C/C=C\\CCCCC)CCCC(*)=O	291.492	C20H35OR		chebi:33308		formula	C20H35OR
chebi:26344				prostaglandins H		PGH	C5H6O2R2	[*][C@H]1[C@@H]2C[C@@H](OO2)[C@@H]1[*]	98.09990		chebi:26333		formula	C5H6O2R2
chebi:50947				1,1-dimethylaziridinium		HNPYZRNUMNPTAQ-UHFFFAOYSA-N	1,1-dimethylaziridinium	InChI=1S/C4H10N/c1-5(2)3-4-5/h3-4H2,1-2H3/q+1	C4H10N	C[N+]1(C)CC1	72.12894				beilstein	4124636;	;formula	C4H10N
chebi:87480				mauveine A		C26H23N4	InChI=1S/C26H22N4/c1-17-8-10-19(11-9-17)28-20-12-13-23-25(15-20)30(21-6-4-3-5-7-21)26-16-22(27)18(2)14-24(26)29-23/h3-16H,1-2H3,(H2,27,28)/p+1	3-amino-2-methyl-7-(4-methylanilino)-5-phenylphenazin-5-ium	391.48710	YXFYAGMZSWNKGA-UHFFFAOYSA-O	Cc1ccc(Nc2ccc3nc4cc(C)c(N)cc4[n+](-c4ccccc4)c3c2)cc1				pmid	24459078;	;formula	C26H23N4;	;reaxys	6617411
chebi:76453				(R)-3-hydroxyicosanoyl-CoA		1078.04900	KNSVYMFEJLUJST-AFMYZWIISA-N	(R)-3-hydroxyeicosanoyl-CoA	(R)-3-hydroxyicosanoyl-coenzyme A	C41H74N7O18P3S	(R)-3-hydroxyeicosanoyl-coenzyme A	CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxyicosanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t29-,30-,34-,35-,36+,40-/m1/s1		chebi:15456	chebi:20060	chebi:85348	chebi:33184		formula	C41H74N7O18P3S
chebi:87264				O-fumarylcarnitine		C[N+](C)(C)CC(CC([O-])=O)OC(=O)\\C=C\\C(O)=O	QMRSJQVUNCCUCI-SNAWJCMRSA-N	3-{[(2E)-3-carboxyprop-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate	InChI=1S/C11H17NO6/c1-12(2,3)7-8(6-10(15)16)18-11(17)5-4-9(13)14/h4-5,8H,6-7H2,1-3H3,(H-,13,14,15,16)/b5-4+	259.25580	C11H17NO6		chebi:17387		formula	C11H17NO6
chebi:88575				PI(18:0/22:5(4Z,7Z,10Z,13Z,16Z))		InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,22-21-,28-26-,34-32-/t41-,44?,45-,46?,47?,48?,49-/m1/s1	[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(18:0/22:5w6)	1-Stearoyl-2-osbondoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(18:0/22:5n6)	PI(18:0/22:5n6)	PIno(40:5)	Phosphatidylinositol(18:0/22:5w6)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	Phosphatidylinositol(18:0/22:5)	Phosphatidylinositol(40:5)	PI(18:0/22:5)	PIno(18:0/22:5)	1-Stearoyl-2-docosapentaenoyl-sn-glycero-3-phosphoinositol	C49H85O13P	MQRZIONTIPBTLX-WYVFJCPGSA-N	913.167	PI(40:5)	PI(18:0/22:5w6)	PIno(18:0/22:5n6)	1-Octadecanoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09819;	;metacyc	Phosphatidylinositols;	;formula	C49H85O13P;	;pmid	20671299
chebi:93230				3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide		C32H37N7O3	InChI=1S/C32H37N7O3/c1-21(40)19-33-32(2,3)18-29(41)34-27-17-16-24-8-4-7-11-28(24)39(31(27)42)20-22-12-14-23(15-13-22)25-9-5-6-10-26(25)30-35-37-38-36-30/h4-15,21,27,33,40H,16-20H2,1-3H3,(H,34,41)(H,35,36,37,38)/t21-,27-/m1/s1	567.682	AYBCFPXLXOLPIZ-JIPXPUAJSA-N	C[C@H](CNC(C)(C)CC(=O)N[C@@H]1CCC2=CC=CC=C2N(C1=O)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)O		chebi:16670		lincs	LSM-3566;	;formula	C32H37N7O3
chebi:36443				(R)-5-methylfuran-2(5H)-one		InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3/t4-/m1/s1	C5H6O2	C[C@H]1OC(=O)C=C1	(5R)-5-methylfuran-2(5H)-one	98.09994	BGLUXFNVVSVEET-SCSAIBSYSA-N		chebi:36436		beilstein	4291217	4657447;	;formula	C5H6O2
chebi:73275				ospemifene		Deamino-hydroxytoremifene	2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethanol	Fc-1271	LUMKNAVTFCDUIE-VHXPQNKSSA-N	OCCOc1ccc(cc1)C(\\c1ccccc1)=C(\\CCCl)c1ccccc1	FC-1271a	C24H23ClO2	Osphena	InChI=1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2/b24-23-	378.89100	2-(4-(4-Chloro-1,2-diphenyl-but-1-enyl)phenoxy)ethanol	ospemifene	2-(p-((Z)-4-Chloro-1,2-diphenyl-1-butenyl)phenoxy)ethanol		chebi:35618	chebi:15734		wikipedia	Ospemifene;	;kegg	D08958;	;formula	C24H23ClO2;	;cas	128607-22-7;	;patent	US2008207956	US2005187301	EP2286806	US2005182143	WO2005105052	US2011015448	US2005187302	CN101636372	WO2010107475	EP2275098;	;pmid	19533603	19857095	20032798	11457665	19466874	23332519	21654612	20107426	10845810	23062036	20073065	22196312	23361170	21926925	20485909	21564348	20429673	23096251	22011753	19182697;	;reaxys	10283864
chebi:28416		chebi:12131	chebi:236	chebi:18587		5-hydroxyimidazole-4-acetic acid		142.113	YHUKSLQXRSAEOH-UHFFFAOYSA-N	(5-hydroxy-1H-imidazol-4-yl)acetic acid	C=1NC(=C(CC(=O)O)N1)O	InChI=1S/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2,10H,1H2,(H,6,7)(H,8,9)	C5H6N2O3				formula	C5H6N2O3
chebi:35249				dTDP-L-glucose		2'-deoxythymidine 5'-[3-(L-glucopyranosyl) dihydrogen diphosphate]	C16H26N2O16P2	InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8-,9+,10+,11-,12+,13-,15?/m0/s1	564.32904	YSYKRGRSMLTJNL-UDMICHEOSA-N	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O		chebi:15700		formula	C16H26N2O16P2
chebi:41046				(4R)-1-benzyl-N-hydroxy-3-[(4-methoxyphenyl)sulfonyl]-6-oxohexahydropyrimidine-4-carboxamide		[H]ON([H])C(=O)[C@]1([H])N(C([H])([H])N(C(=O)C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])S(=O)(=O)c1c([H])c([H])c(OC([H])([H])[H])c([H])c1[H]	419.45266	C19H21N3O6S	(4R)-1-benzyl-N-hydroxy-3-[(4-methoxyphenyl)sulfonyl]-6-oxohexahydropyrimidine-4-carboxamide	InChI=1S/C19H21N3O6S/c1-28-15-7-9-16(10-8-15)29(26,27)22-13-21(12-14-5-3-2-4-6-14)18(23)11-17(22)19(24)20-25/h2-10,17,25H,11-13H2,1H3,(H,20,24)/t17-/m1/s1	1-BENZYL-3-(4-METHOXY-BENZENESULFONYL)-6-OXO-HEXAHYDRO-PYRIMIDINE-4-CARBOXYLIC ACID HYDROXYAMIDE	SUSMVCKSLVPRCL-QGZVFWFLSA-N		chebi:48438	chebi:24650	chebi:35358		pdbechem	BBH;	;formula	C19H21N3O6S
chebi:32145				sodium hydroxide		HEMHJVSKTPXQMS-UHFFFAOYSA-M	InChI=1S/Na.H2O/h;1H2/q+1;/p-1	Aetznatron	sodium hydrate	HNaO	Natriumhydroxid	39.99711	soude caustique	hydroxyde de sodium	NaOH	caustic soda	sodium hydroxide	soda lye	Sodium hydroxide	[OH-].[Na+]				cas	1310-73-2;	;pdbechem	NAO;	;kegg	D01169	C12569;	;gmelin	68430;	;formula	HNaO
chebi:77714				1,1-diethyl-2-hydroxy-3-oxotriazane		CCN(CC)N(O)N=O	1,1-diethyl-2-hydroxy-3-oxotriazane	133.14900	C4H11N3O2	GYEBVHSGJPHJRP-UHFFFAOYSA-N	InChI=1S/C4H11N3O2/c1-3-6(4-2)7(9)5-8/h9H,3-4H2,1-2H3				reaxys	8137588;	;formula	C4H11N3O2
chebi:62993				S. flexneri serotype 3a O-specific polysaccharide		Shigella flexneri serotype 3a O-specific polysaccharide	[2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-2-O-Ac-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->]n	(C34H55NO23)n	[2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-2-O-Ac-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->]n				pmid	6196376;	;formula	(C34H55NO23)n
chebi:99968				N-[2-[(2R,5R,6S)-5-[[(3,4-dichloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-fluorobenzamide		C22H24Cl2FN3O4	InChI=1S/C22H24Cl2FN3O4/c23-17-7-5-15(11-18(17)24)27-22(31)28-19-8-6-16(32-20(19)12-29)9-10-26-21(30)13-1-3-14(25)4-2-13/h1-5,7,11,16,19-20,29H,6,8-10,12H2,(H,26,30)(H2,27,28,31)/t16-,19-,20-/m1/s1	ONEMPWMAPHHZJV-NSISKUIASA-N	C1C[C@H]([C@H](O[C@H]1CCNC(=O)C2=CC=C(C=C2)F)CO)NC(=O)NC3=CC(=C(C=C3)Cl)Cl	484.349				lincs	LSM-11347;	;formula	C22H24Cl2FN3O4
chebi:101836				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		605.788	InChI=1S/C31H47N3O7S/c1-22-19-34(23(2)21-35)31(36)28-18-25(32(4)5)11-16-29(28)41-24(3)10-8-9-17-40-30(22)20-33(6)42(37,38)27-14-12-26(39-7)13-15-27/h11-16,18,22-24,30,35H,8-10,17,19-21H2,1-7H3/t22-,23+,24-,30+/m0/s1	C31H47N3O7S	OKIGVZMNGZVCJM-WUBQMYJQSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-13198;	;formula	C31H47N3O7S
chebi:18094		chebi:18933	chebi:539		1,4-dihydroxy-2-naphthoic acid		1,4-dihydroxynaphthalene-2-carboxylic acid	204.17880	InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)	OC(=O)c1cc(O)c2ccccc2c1O	C11H8O4	1,4-Dihydroxy-2-naphthoic acid	VOJUXHHACRXLTD-UHFFFAOYSA-N	1,4-Dihydroxy-2-naphthalenecarboxylic acid		chebi:25483	chebi:35972		cas	31519-22-9;	;kegg	C03657;	;ecmdb	ECMDB04054;	;formula	C11H8O4;	;beilstein	2111226;	;pmid	1091286	23801651;	;knapsack	C00000736;	;reaxys	2111226
chebi:66619				nerolidol glycoside		[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O[C@H]2OC(C)(CC\\C=C(\\C)CCC=C(C)C)C=C)[C@H](O)[C@@H]1O	(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->6)-[6-deoxy-alpha-L-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)]-beta-D-glucopyranoside	822.93050	InChI=1S/C39H66O18/c1-9-39(8,15-11-14-18(4)13-10-12-17(2)3)57-38-34(28(45)25(42)22(54-38)16-50-35-30(47)26(43)23(40)19(5)51-35)56-37-32(49)29(46)33(21(7)53-37)55-36-31(48)27(44)24(41)20(6)52-36/h9,12,14,19-38,40-49H,1,10-11,13,15-16H2,2-8H3/b18-14-/t19-,20-,21-,22+,23-,24-,25+,26+,27+,28-,29-,30+,31+,32+,33-,34+,35+,36-,37-,38-,39?/m0/s1	RTDSIIMUYUALQO-ZEKYDTLHSA-N	nerolidol 3-O-{alpha-L-rhamnopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->6)]-beta-D-glucopyranoside}	C39H66O18				hmdb	HMDB40847;	;pmid	17291739	15283463;	;formula	C39H66O18;	;reaxys	20295524
chebi:16227		chebi:8662	chebi:14974	chebi:26415		pyridine		c1ccncc1	JUJWROOIHBZHMG-UHFFFAOYSA-N	InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H	Azabenzene	pyridine	Pyridine	C5H5N	py	79.09990				wikipedia	Pyridine;	;cas	110-86-1;	;pdbechem	0PY;	;kegg	C00747;	;hmdb	HMDB00926;	;formula	C5H5N;	;gmelin	1996;	;beilstein	103233;	;reaxys	103233;	;pmid	24364496	24425539	8070089
chebi:122624				2-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H36N4O5/c1-18-13-30(14-20-7-6-10-27-12-20)19(2)16-35-23-11-21(28-25(31)17-33-4)8-9-22(23)26(32)29(3)15-24(18)34-5/h6-12,18-19,24H,13-17H2,1-5H3,(H,28,31)/t18-,19-,24+/m0/s1	484.589	C26H36N4O5	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3	MONOFYZVTFTEBW-AXHZCLLHSA-N		chebi:24995		lincs	LSM-34067;	;formula	C26H36N4O5
chebi:114597				2-(2-bromo-4-methylphenoxy)-N-(2-pyridinylmethyl)acetamide		InChI=1S/C15H15BrN2O2/c1-11-5-6-14(13(16)8-11)20-10-15(19)18-9-12-4-2-3-7-17-12/h2-8H,9-10H2,1H3,(H,18,19)	335.196	C15H15BrN2O2	VEZCYEMCCGWUJM-UHFFFAOYSA-N	CC1=CC(=C(C=C1)OCC(=O)NCC2=CC=CC=N2)Br		chebi:35618		lincs	LSM-26059;	;formula	C15H15BrN2O2
chebi:48461				3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-\{[(S)-1-mesyl-2-piperidyl]carbonyl\}-L-alanine		ITYAUIOZSQYJNF-VXKWHMMOSA-N	CS(=O)(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)C(O)=O	InChI=1S/C25H25Cl2N3O5S/c1-36(34,35)30-12-3-2-7-22(30)24(31)29-21(25(32)33)14-15-8-10-19-16(13-15)9-11-20(28-19)23-17(26)5-4-6-18(23)27/h4-6,8-11,13,21-22H,2-3,7,12,14H2,1H3,(H,29,31)(H,32,33)/t21-,22-/m0/s1	550.45462	C25H25Cl2N3O5S	3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-N-{[(2S)-1-(methanesulfonyl)piperidin-2-yl]carbonyl}-L-alanine	(2S)-3-[2-(2,6-dichlorophenyl)-6-quinolinyl]-2-({[(2S)-1-(methylsulfonyl)piperidinyl]carbonyl}amino)propanoic acid		chebi:23697	chebi:21644	chebi:35358		patent	EP1870402;	;formula	C25H25Cl2N3O5S
chebi:114500				N-(3,4-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carboxamide		BNDNQOBIHDSIDO-UHFFFAOYSA-N	341.423	C20H24FN3O	CC1=C(C=C(C=C1)NC(=O)N2CCCN(C2)CC3=CC=C(C=C3)F)C	InChI=1S/C20H24FN3O/c1-15-4-9-19(12-16(15)2)22-20(25)24-11-3-10-23(14-24)13-17-5-7-18(21)8-6-17/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,25)				lincs	LSM-25961;	;formula	C20H24FN3O
chebi:53806				phenyl isocyanate		PI	DGTNSSLYPYDJGL-UHFFFAOYSA-N	119.12070	Phenylcarbimide	Carbanil	InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H	O=C=Nc1ccccc1	Phenyl carbonimide	isocyanatobenzene	C7H5NO	PhNCO	PIC	Phenyl isocyanate	Isocyanic acid, phenyl ester				wikipedia	Phenylisocyanate;	;beilstein	471391;	;formula	C7H5NO;	;cas	103-71-9;	;pmid	6296214	25532938	2979745	21878336	8960156	6821040	24446265	7737433	12814266;	;reaxys	471391
chebi:79592				6beta,19-Epoxy-17beta-hydroxyandrost-4-en-3-one		C19H26O3	InChI=1S/C19H26O3/c1-18-6-5-14-12(13(18)2-3-17(18)21)9-16-15-8-11(20)4-7-19(14,15)10-22-16/h8,12-14,16-17,21H,2-7,9-10H2,1H3/t12-,13-,14-,16+,17-,18-,19-/m0/s1	C[C@]12CC[C@H]3[C@@H](C[C@H]4OC[C@@]33CCC(=O)C=C43)[C@@H]1CC[C@@H]2O	302.40790	JGXKJMMMNKXSBZ-DTQPDNRZSA-N				kegg	C15072;	;formula	C19H26O3
chebi:70234				Argutin C		InChI=1S/C34H48O9/c1-8-10-11-12-13-14-15-16-28(37)42-25-19-26-31(40-23(5)35)43-32(41-24(6)36)34(26)27(20-25)33(7,18-17-21(3)9-2)22(4)29(38)30(34)39/h9,13-17,19,22,25,27,29-32,38-39H,2,8,10-12,18,20H2,1,3-7H3/b14-13+,16-15-,21-17+/t22-,25+,27+,29-,30-,31+,32-,33-,34-/m1/s1	C34H48O9	[H][C@@]12C[C@@H](OC(=O)\\C=C/C=C/CCCCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@H](O)[C@H](O)[C@@H](C)[C@@]2(C)C\\C=C(/C)C=C)OC(C)=O	600.73950	SYVLIZAFBWNVCK-DEHQYFKSSA-N	(2R,5S,6S,7R,8S,9S,10S,18R,19S)-18,19-diacetoxy-18,19-epoxy-2-[(2'Z,4'E)-decadienoyloxy)-6,7-dihydroxy]cleroda-3,12(E),14-triene				pmid	21067210;	;formula	C34H48O9
chebi:90161				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-6(Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	C118H196N8O86	ASYZPPVXAYVAGQ-WKGIMWBPSA-N	3102.826	Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6(Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	InChI=1S/C118H196N8O86/c1-26(143)119-51-68(160)87(42(17-135)181-102(51)179)198-103-52(120-27(2)144)69(161)94(45(20-138)190-103)205-116-86(178)99(210-118-101(79(171)62(154)37(12-130)189-118)212-109-58(126-33(8)150)75(167)93(49(24-142)196-109)204-115-85(177)98(66(158)41(16-134)187-115)209-107-56(124-31(6)148)73(165)91(47(22-140)194-107)202-113-83(175)96(64(156)39(14-132)185-113)207-105-54(122-29(4)146)71(163)89(44(19-137)192-105)200-111-81(173)77(169)60(152)35(10-128)183-111)67(159)50(197-116)25-180-117-100(78(170)61(153)36(11-129)188-117)211-108-57(125-32(7)149)74(166)92(48(23-141)195-108)203-114-84(176)97(65(157)40(15-133)186-114)208-106-55(123-30(5)147)72(164)90(46(21-139)193-106)201-112-82(174)95(63(155)38(13-131)184-112)206-104-53(121-28(3)145)70(162)88(43(18-136)191-104)199-110-80(172)76(168)59(151)34(9-127)182-110/h34-118,127-142,151-179H,9-25H2,1-8H3,(H,119,143)(H,120,144)(H,121,145)(H,122,146)(H,123,147)(H,124,148)(H,125,149)(H,126,150)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60+,61-,62-,63+,64+,65+,66+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,80-,81-,82-,83-,84-,85-,86+,87-,88-,89-,90-,91-,92-,93-,94-,95+,96+,97+,98+,99+,100+,101+,102-,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118-/m1/s1	Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O[C@H]%11[C@@H]([C@H]([C@H]([C@H](O%11)CO)O)O[C@H]%12[C@@H]([C@H]([C@@H]([C@H](O%12)CO)O[C@H]%13[C@@H]([C@H]([C@H]([C@H](O%13)CO)O)O[C@H]%14[C@@H]([C@H]([C@@H]([C@H](O%14)CO)O[C@H]%15[C@@H]([C@H]([C@H]([C@H](O%15)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%16[C@@H]([C@H]([C@@H](O[C@@H]%16CO)O[C@H]%17[C@@H]([C@H]([C@@H](O[C@@H]%17CO)O)NC(C)=O)O)NC(C)=O)O				pmid	25568069;	;formula	C118H196N8O86
chebi:36445				alkylglucosinolate		alkylglucosinolates		chebi:24279		
chebi:123533				1-(1,3-benzodioxol-5-yl)-3-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]urea		C26H30N4O6	JSIXEHNVWQRETH-AWRGLXIESA-N	C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@@H]3C=C[C@@H]([C@H](O3)CO)NC(=O)NC4=CC5=C(C=C4)OCO5	InChI=1S/C26H30N4O6/c31-16-24-21(28-26(33)27-18-6-9-22-23(14-18)35-17-34-22)8-7-20(36-24)15-25(32)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-9,14,20-21,24,31H,10-13,15-17H2,(H2,27,28,33)/t20-,21-,24+/m0/s1	494.541				lincs	LSM-34975;	;formula	C26H30N4O6
chebi:28038		chebi:19679	chebi:1192		2-methyl-3-hydroxy-5-formylpyridine-4-carboxylate		Cc1ncc(C=O)c(C(O)=O)c1O	JTWNWNJMNSJYDL-UHFFFAOYSA-N	2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate	181.146	C8H7NO4	2-methyl-3-hydroxy-5-formylpyridine-4-carboxylate	InChI=1S/C8H7NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2-3,11H,1H3,(H,12,13)	5-Formyl-3-hydroxy-2-methylpyridine-4-carboxylate	5-formyl-3-hydroxy-2-methylpyridine-4-carboxylate		chebi:38187		kegg	C06050;	;formula	C8H7NO4
chebi:77236				(23Z,26Z,29Z,32Z)-octatriacontatetraenoate		C38:4(omega-6)(1-)	(23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenoate	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCCCCC([O-])=O	InChI=1S/C38H68O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38(39)40/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-37H2,1H3,(H,39,40)/p-1/b7-6-,10-9-,13-12-,16-15-	all-cis-octatriaconta-23,26,29,32-tetraenoate	VBYUCGQGILHSOG-DOFZRALJSA-M	(23Z,26Z,29Z,32Z)-octatriacontatetraenoate	555.93790	C38H67O2		chebi:76567	chebi:58950	chebi:78093		formula	C38H67O2
chebi:66762				Platycodon saponin 2		InChI=1S/C42H68O17/c1-36(2)9-10-41-23(13-36)42(59-35(41)54)24(47)11-22-37(3)12-18(46)32(38(4,17-45)21(37)7-8-39(22,5)40(42,6)14-25(41)48)58-34-30(53)31(27(50)20(16-44)56-34)57-33-29(52)28(51)26(49)19(15-43)55-33/h18-34,43-53H,7-17H2,1-6H3/t18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29+,30+,31-,32-,33-,34-,37-,38-,39+,40-,41+,42+/m0/s1	HGUVKYCMNHIQMI-AFPFBKBNSA-N	C42H68O17	3-O-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-2beta,12alpha,16alpha,23alpha-tetrahydroxyoleanane-28(13)-lactone	844.97910	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])C[C@H](O)[C@]35OC(=O)[C@@]6(CCC(C)(C)C[C@@]36[H])[C@H](O)C[C@@]45C)[C@]2(C)CO)[C@@H]1O				pmid	17851435;	;formula	C42H68O17
chebi:81259				2-Phenylpropyl acetate		C11H14O2	RVPTTWAAIKMYAH-UHFFFAOYSA-N	InChI=1S/C11H14O2/c1-9(8-13-10(2)12)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3	CC(COC(C)=O)c1ccccc1	178.22770				cas	10402-52-5;	;kegg	C17665;	;formula	C11H14O2
chebi:81003				AL-294		360.87400	Ethyl 2-chloro-3-(4-(2-methyl-2-phenylpropoxy)phenyl)propanoate	C21H25ClO3	InChI=1S/C21H25ClO3/c1-4-24-20(23)19(22)14-16-10-12-18(13-11-16)25-15-21(2,3)17-8-6-5-7-9-17/h5-13,19H,4,14-15H2,1-3H3	CCOC(=O)C(Cl)Cc1ccc(OCC(C)(C)c2ccccc2)cc1	KIZXRDIROMPMKU-UHFFFAOYSA-N				cas	62516-91-0;	;kegg	C17302;	;formula	C21H25ClO3
chebi:83721				long-chain 3-substituted propanoyl-CoA(4-)		a long-chain 2,3-saturated fatty acyl-CoA	C24H35N7O17P3SR	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*]		chebi:65111		formula	C24H35N7O17P3SR
chebi:94397				2-naphthalenesulfonic acid propanoic acid [4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] ester		547.707	C32H37NO5S	CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C.C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O	VZPXFHVJUUSVLH-UHFFFAOYSA-N	InChI=1S/C22H29NO2.C10H8O3S/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h6-15,18H,5,16-17H2,1-4H3;1-7H,(H,11,12,13)				lincs	LSM-5079;	;formula	C32H37NO5S
chebi:91561				N-[4-[[2-methoxy-5-[4-oxo-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]phenyl]methoxy]phenyl]acetamide		507.581	CC(=O)NC1=CC=C(C=C1)OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CC=CC=C5)OC	GVURQRCLHKGRCG-UHFFFAOYSA-N	InChI=1S/C31H29N3O4/c1-21(35)32-25-13-15-26(16-14-25)38-20-24-18-23(12-17-29(24)37-2)30-33-28-11-7-6-10-27(28)31(36)34(30)19-22-8-4-3-5-9-22/h3-18,30,33H,19-20H2,1-2H3,(H,32,35)	C31H29N3O4				lincs	LSM-1357;	;formula	C31H29N3O4
chebi:67987		chebi:5361		ginsenoside Rg1		Sanchinoside Rg1	Ginsenoside A2	(3beta,6alpha,12beta)-3,12-dihydroxydammar-24-ene-6,20-diyl bis-beta-D-glucopyranoside	Ginsenoside Rg1	[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	801.01270	YURJSTAIMNSZAE-HHNZYBFYSA-N	Sanchinoside C1	InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1	Rg1	ginsenoside Rg1	C42H72O14	Panaxoside Rg1	(3beta,alpha,12beta)-20-(beta-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl beta-D-glucopyranoside	Panaxoside A		chebi:22798		wikipedia	Ginsenoside_Rg1#Rg1;	;kegg	C08946;	;hmdb	HMDB35857;	;formula	C42H72O14;	;cas	22427-39-0;	;drugbank	DB06750;	;pmid	23063465	23666740	22940261	18256474	23846802	22624755	23833204	23538162	23603302	22997817	22350816	23847444	23228704	22015470	23588117	21417387	22927074	23738715	22381145	23520555	22490838	22372534	23478085	23688497	22170817	23646480	22350182;	;knapsack	C00003520
chebi:131109				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		C29H32Cl2N4O4	GNLIZSFOCYRQDY-DSNGTPCMSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	571.496	InChI=1S/C29H32Cl2N4O4/c1-18-14-35(19(2)17-36)29(38)23-13-22(33-28(37)21-8-10-32-11-9-21)5-7-26(23)39-27(18)16-34(3)15-20-4-6-24(30)25(31)12-20/h4-13,18-19,27,36H,14-17H2,1-3H3,(H,33,37)/t18-,19+,27+/m0/s1		chebi:25529		lincs	LSM-42657;	;formula	C29H32Cl2N4O4
chebi:112939				4-hydroxy-4-(2-quinolinyl)-2-butanone oxime		C13H14N2O2	InChI=1S/C13H14N2O2/c1-9(15-17)8-13(16)12-7-6-10-4-2-3-5-11(10)14-12/h2-7,13,16-17H,8H2,1H3	BRHKOJCUSVQRPC-UHFFFAOYSA-N	CC(=NO)CC(C1=NC2=CC=CC=C2C=C1)O	230.263				lincs	LSM-24349;	;formula	C13H14N2O2
chebi:124320				4-(dimethylamino)-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide		InChI=1S/C27H45N5O5/c1-18(2)28-27(36)31(7)16-24-19(3)15-32(20(4)17-33)26(35)14-21-13-22(10-11-23(21)37-24)29-25(34)9-8-12-30(5)6/h10-11,13,18-20,24,33H,8-9,12,14-17H2,1-7H3,(H,28,36)(H,29,34)/t19-,20+,24-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	C27H45N5O5	519.678	VLBHGRFCSTYTLU-ROKPMTFOSA-N				lincs	LSM-35762;	;formula	C27H45N5O5
chebi:87591				SIS3 free base(1+)		C28H28N3O3	[H+].COc1cc2CCN(Cc2cc1OC)C(=O)\\C=C\\c1c(-c2ccccc2)n(C)c2ncccc12	InChI=1S/C28H27N3O3/c1-30-27(19-8-5-4-6-9-19)22(23-10-7-14-29-28(23)30)11-12-26(32)31-15-13-20-16-24(33-2)25(34-3)17-21(20)18-31/h4-12,14,16-17H,13,15,18H2,1-3H3/p+1/b12-11+	IJYPHMXWKKKHGT-VAWYXSNFSA-O	454.53970				formula	C28H28N3O3
chebi:124100				1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	WMQLAFPHYMXYRJ-CLCXKQKWSA-N	470.585	InChI=1S/C21H34N4O6S/c1-13(2)22-21(28)24(5)11-19-14(3)10-25(15(4)12-26)20(27)17-9-16(23-32(6,29)30)7-8-18(17)31-19/h7-9,13-15,19,23,26H,10-12H2,1-6H3,(H,22,28)/t14-,15-,19+/m1/s1	C21H34N4O6S		chebi:35358		lincs	LSM-35542;	;formula	C21H34N4O6S
chebi:102159				2-[(2R,5S,6R)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetic acid methyl ester		C15H20FNO6S	361.387	InChI=1S/C15H20FNO6S/c1-22-15(19)8-10-6-7-12(13(9-18)23-10)17-24(20,21)14-5-3-2-4-11(14)16/h2-5,10,12-13,17-18H,6-9H2,1H3/t10-,12+,13+/m1/s1	COC(=O)C[C@H]1CC[C@@H]([C@@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2F	OBZPPVVKYJWSJI-WXHSDQCUSA-N				lincs	LSM-13518;	;formula	C15H20FNO6S
chebi:89543				PC(18:2(9Z,12Z)/P-18:0)		Phosphatidylcholine(18:2/18:0)	PC aa C36:2	Phosphatidylcholine(18:2n6/18:0)	C44H84NO7P	PC(18:2w6/18:0)	1-Linoleoyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphocholine	770.116	GPCho(18:2w6/18:0)	Lecithin	C(C(COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)O/C=C\\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	PUXCZIPCPIAUQI-MXZMOBGESA-N	GPCho(18:2/18:0)	trimethyl[2-({2-[(1Z)-octadec-1-en-1-yloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato}oxy)ethyl]azanium	PC(36:2)	PC(18:2n6/18:0)	Phosphatidylcholine(36:2)	PC(18:2/18:0)	GPCho(36:2)	Phosphatidylcholine(18:2w6/18:0)	GPCho(18:2n6/18:0)	InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,36,39,43H,6-14,16,18-20,22,24-35,37-38,40-42H2,1-5H3/b17-15-,23-21-,39-36-		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08160;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H84NO7P;	;pmid	24023812
chebi:73736				22-tricosenoic acid		tricos-22-enoic acid	InChI=1S/C23H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2H,1,3-22H2,(H,24,25)	OC(=O)CCCCCCCCCCCCCCCCCCCCC=C	C23H44O2	352.59430	YGTSVJQQDISEHZ-UHFFFAOYSA-N		chebi:73734		pmid	18290210;	;reaxys	1796711;	;formula	C23H44O2;	;lipid_maps_instance	LMFA01030091
chebi:30199				trioxidosilicate(.1-)		SiO3 radical anion	[O][Si]([O-])=O	[SiO3](.-)	SiO3(.-)	MBOHKLZBATVDTL-UHFFFAOYSA-N	O3Si	76.08370	InChI=1S/O3Si/c1-4(2)3/q-1	trioxidosilicate(.1-)				formula	O3Si
chebi:116371				1-[(3-chlorophenyl)methyl]-3-[5-(methylthio)-1,3,4-oxadiazol-2-yl]-2-pyridinone		333.794	InChI=1S/C15H12ClN3O2S/c1-22-15-18-17-13(21-15)12-6-3-7-19(14(12)20)9-10-4-2-5-11(16)8-10/h2-8H,9H2,1H3	CSC1=NN=C(O1)C2=CC=CN(C2=O)CC3=CC(=CC=C3)Cl	CVMYRMXDQWBOJJ-UHFFFAOYSA-N	C15H12ClN3O2S		chebi:35683		lincs	LSM-27825;	;formula	C15H12ClN3O2S
chebi:123613				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]propanamide		362.421	C19H26N2O5	CCC(=O)N[C@@H]1C=C[C@H](O[C@H]1CO)CC(=O)NCC2=CC=C(C=C2)OC	InChI=1S/C19H26N2O5/c1-3-18(23)21-16-9-8-15(26-17(16)12-22)10-19(24)20-11-13-4-6-14(25-2)7-5-13/h4-9,15-17,22H,3,10-12H2,1-2H3,(H,20,24)(H,21,23)/t15-,16+,17-/m0/s1	XXVQYUMJVNBNLA-BBWFWOEESA-N		chebi:51683		lincs	LSM-35055;	;formula	C19H26N2O5
chebi:94152				1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]ethanone		CN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC(=O)C4=CC=C(C=C4)Cl	368.842	BSXOMXZEQWAYJE-UHFFFAOYSA-N	InChI=1S/C18H13ClN4OS/c1-23-14-5-3-2-4-13(14)16-17(23)20-18(22-21-16)25-10-15(24)11-6-8-12(19)9-7-11/h2-9H,10H2,1H3	C18H13ClN4OS		chebi:76224		lincs	LSM-4767;	;formula	C18H13ClN4OS
chebi:91343				6-bromo-3-[3-(hydroxyamino)-2-indolylidene]-1H-indol-2-one		356.174	C16H10BrN3O2	C1=CC2=C(C(=C3C4=C(C=C(C=C4)Br)NC3=O)N=C2C=C1)NO	WNWSUJQVZJJGLF-UHFFFAOYSA-N	InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,20,22H,(H,19,21)				lincs	LSM-1031;	;formula	C16H10BrN3O2
chebi:101115				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		ISBRQPNQXSURAN-VRTJCWFZSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCOCC5	InChI=1S/C28H34N2O6/c1-17(18-5-3-2-4-6-18)29-26(32)15-21-14-23-22-13-20(30-28(33)19-9-11-34-12-10-19)7-8-24(22)36-27(23)25(16-31)35-21/h2-8,13,17,19,21,23,25,27,31H,9-12,14-16H2,1H3,(H,29,32)(H,30,33)/t17-,21-,23-,25+,27+/m0/s1	C28H34N2O6	494.580				lincs	LSM-12484;	;formula	C28H34N2O6
chebi:58502				adenosylcobinamide phosphate(1-)		adenosylcob(III)inamide phosphate	1318.28540	C58H83CoN16O14P	MQCMBMUJJHSGIF-QMUWONGRSA-K	InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43H,10-18,20-22H2,1-9H3,(H16,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1	C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])([O-])=O				formula	C58H83CoN16O14P
chebi:89901				N-Acetylaminooctanoic acid		2-[(1-hydroxyethylidene)amino]octanoic acid	201.263	C10H19NO3	InChI=1S/C10H19NO3/c1-3-4-5-6-7-9(10(13)14)11-8(2)12/h9H,3-7H2,1-2H3,(H,11,12)(H,13,14)	CCCCCCC(N=C(C)O)C(O)=O	JJGNMSOJTSABGA-UHFFFAOYSA-N		chebi:51569		hmdb	HMDB59745;	;pmid	2338430;	;formula	C10H19NO3
chebi:15588		chebi:11002	chebi:18685		(R)-malate(2-)		D-malate	BJEPYKJPYRNKOW-UWTATZPHSA-L	132.07156	O[C@H](CC([O-])=O)C([O-])=O	C4H4O5	InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1	(R)-malate	(2R)-2-hydroxybutanedioate		chebi:15595		kegg	C00497;	;metacyc	CPD-660;	;formula	C4H4O5
chebi:50730		chebi:49756	chebi:6992		montelukast		CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC(O)=O)c1cccc(\\C=C\\c2ccc3ccc(Cl)cc3n2)c1	Montelukast	586.18398	1-[[[(1 R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl] phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropaneacetic acid	montelukast	UCHDWCPVSPXUMX-TZIWLTJVSA-N	{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid	C35H36ClNO3S	(R-(E))-1-(((1-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid	InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1	MONTELUKAST		chebi:22327	chebi:25384		wikipedia	Montelukast;	;cas	158966-92-8;	;pdbechem	MTK;	;kegg	C07482	D08229;	;formula	586.18398	C35H36ClNO3S;	;drugbank	DB00471;	;beilstein	7896575;	;patent	EP1886997
chebi:52434				temocillin disodium		MRGCZDWBFFUEES-CWBCWDDISA-L	temocillin sodium	Temocillin disodium salt	458.41700	[Na+].[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@]2(NC(=O)C([H])(C([O-])=O)c1ccsc1)OC)C([O-])=O	disodium 6beta-[carboxylato(thiophen-3-yl)acetamido]-6-methoxy-2,2-dimethylpenam-3alpha-carboxylate	InChI=1S/C16H18N2O7S2.2Na/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7;;/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23);;/q;2*+1/p-2/t8?,9-,14+,16-;;/m0../s1	C16H16N2Na2O7S2				cas	61545-06-0;	;formula	C16H16N2Na2O7S2
chebi:123743				1-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea		C35H38N4O6	610.701	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC6=C(C=C5)OCO6)[C@H](C)CO	MDVGURPVGABTFV-JJWUTGECSA-N	InChI=1S/C35H38N4O6/c1-22-17-39(23(2)20-40)34(41)28-16-26(36-35(42)37-29-10-6-8-25-7-4-5-9-27(25)29)12-14-30(28)45-33(22)19-38(3)18-24-11-13-31-32(15-24)44-21-43-31/h4-16,22-23,33,40H,17-21H2,1-3H3,(H2,36,37,42)/t22-,23-,33-/m1/s1				lincs	LSM-35185;	;formula	C35H38N4O6
chebi:120915				N-[(5-chloro-8-hydroxy-7-quinolinyl)-(4-methoxyphenyl)methyl]acetamide		CC(=O)NC(C1=CC=C(C=C1)OC)C2=CC(=C3C=CC=NC3=C2O)Cl	MTDGALZWYHDFPI-UHFFFAOYSA-N	C19H17ClN2O3	356.804	InChI=1S/C19H17ClN2O3/c1-11(23)22-17(12-5-7-13(25-2)8-6-12)15-10-16(20)14-4-3-9-21-18(14)19(15)24/h3-10,17,24H,1-2H3,(H,22,23)				lincs	LSM-32358;	;formula	C19H17ClN2O3
chebi:31661				Gusperimus hydrochloride		Gusperimus trihydrochloride	Gusperimus hydrochloride	C17H37N7O3.3HCl	Spanidin (TN)				cas	85468-01-5;	;kegg	D01566;	;formula	C17H37N7O3.3HCl
chebi:55384				camphorsulfonate anion		MIOPJNTWMNEORI-UHFFFAOYSA-M	2-oxobornane-10-sulfonate	C10H15O4S	(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methanesulfonate	InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/p-1	2-oxobornane-10-sulphonate	231.28900	CC1(C)C2CCC1(CS([O-])(=O)=O)C(=O)C2		chebi:33554		beilstein	3909522;	;formula	C10H15O4S
chebi:15455		chebi:10887	chebi:18566	chebi:208	chebi:11046		(S)-3-hydroxyacyl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)[*]	C24H39N7O18P3SR	(S)-3-Hydroxyacyl-CoA	(3S)-3-Hydroxyacyl-CoA	(3S)-3-hydroxyacyl-CoAs		chebi:65260		kegg	C00640;	;formula	C24H39N7O18P3SR
chebi:75360				(6Z)-octadecenoyl-CoA		CCCCCCCCCCC\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(6Z)-octadec-11-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h14-15,26-28,32-34,38,49-50H,4-13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b15-14-/t28-,32-,33-,34+,38-/m1/s1	1031.98000	cis-6-octadecenoyl-CoA	BHTGEVYSRPHECT-AMGQQMSVSA-N	C39H68N7O17P3S	(6Z)-octadecenoyl-coenzyme A	cis-6-octadecenoyl-coenzyme A		chebi:33184	chebi:51006	chebi:85348		formula	C39H68N7O17P3S
chebi:96889				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		DMKVVNQLOZTLAB-SVMVAKDDSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	C24H34F3N5O3	497.555	InChI=1S/C24H34F3N5O3/c1-17-12-31(18(2)15-33)23(34)5-4-10-32-21(11-28-29-32)16-35-22(17)14-30(3)13-19-6-8-20(9-7-19)24(25,26)27/h6-9,11,17-18,22,33H,4-5,10,12-16H2,1-3H3/t17-,18+,22-/m0/s1		chebi:24995		lincs	LSM-8268;	;formula	C24H34F3N5O3
chebi:128001				4-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol		C21H30N2O4S	YEHATWKIPRQBPF-SLFFLAALSA-N	InChI=1S/C21H30N2O4S/c1-21(2,25)11-10-16-6-8-17(9-7-16)20-18-14-22(28(3,26)27)12-4-5-13-23(18)19(20)15-24/h6-9,18-20,24-25H,4-5,12-15H2,1-3H3/t18-,19-,20+/m0/s1	CC(C)(C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C)O	406.541				lincs	LSM-39557;	;formula	C21H30N2O4S
chebi:35693				dicarboxylic acid anion		dicarboxylic acid anions	dicarboxylic acid anion		chebi:29067		formula	
chebi:65947				garciniaxanthone F		InChI=1S/C24H24O6/c1-7-23(2,3)14-11-15(25)22-17(19(14)27)18(26)13-9-8-12-10-16(24(4,5)28-6)29-20(12)21(13)30-22/h7-11,25,27H,1H2,2-6H3	COC(C)(C)c1cc2ccc3c(oc4c(O)cc(c(O)c4c3=O)C(C)(C)C=C)c2o1	408.44380	7,10-dihydroxy-2-(2-methoxypropan-2-yl)-8-(2-methylbut-3-en-2-yl)-6H-furo[3,2-c]xanthen-6-one	C24H24O6	OZJCGTVVJDALBR-UHFFFAOYSA-N		chebi:3992	chebi:37407		reaxys	7664376;	;formula	C24H24O6
chebi:6808				Methallenestril		CCC(c1ccc2cc(OC)ccc2c1)C(C)(C)C(O)=O	InChI=1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)	Methallenestril	286.366	C18H22O3	KHLJKRBMZVNZOC-UHFFFAOYSA-N				cas	517-18-0;	;kegg	C07621;	;formula	C18H22O3
chebi:52066				mezlocillin(1-)		6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate	538.57400	6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C([O-])=O	(2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	C21H24N5O8S2	YPBATNHYBCGSSN-VWPFQQQWSA-M	InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/p-1/t12-,13-,14+,17-/m1/s1		chebi:51356		beilstein	6049324;	;formula	C21H24N5O8S2
chebi:70505				picrinine		C20H22N2O3	InChI=1S/C20H22N2O3/c1-3-11-10-22-15-8-12(11)17(18(23)24-2)19-9-16(22)25-20(15,19)21-14-7-5-4-6-13(14)19/h3-7,12,15-17,21H,8-10H2,1-2H3/b11-3-/t12-,15-,16-,17-,19-,20-/m0/s1	338.40030	BDXYPHKGNUGUFG-VETGLWQVSA-N	[H][C@]12C[C@]34[C@H](C(=O)OC)[C@@]5([H])C[C@]([H])(N1C\\C5=C\\C)[C@]3(Nc1ccccc41)O2	Methyl(2alpha,5alpha,19E)-1,2-dihydro-2,5-epoxyakuammilan-17-oate				pmid	21043460;	;formula	C20H22N2O3
chebi:105898				N-[(3-ethoxy-2-prop-2-enoxyphenyl)methyl]-2-thiazolamine		CCOC1=CC=CC(=C1OCC=C)CNC2=NC=CS2	C15H18N2O2S	HATDOIIFKXUCRN-UHFFFAOYSA-N	InChI=1S/C15H18N2O2S/c1-3-9-19-14-12(6-5-7-13(14)18-4-2)11-17-15-16-8-10-20-15/h3,5-8,10H,1,4,9,11H2,2H3,(H,16,17)	290.382		chebi:35618		lincs	LSM-17259;	;formula	C15H18N2O2S
chebi:48410				(2S,3S,4S)-4-(hydroxymethyl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone		ULMJZNJSRRRTLJ-ULVLTVHJSA-N	CO[C@H]1[C@@H]([C@@H](CO)CCC1=O)C(\\C)=C\\CCC(C)C	C16H28O3	(2S,3S,4S)-4-(hydroxymethyl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone	InChI=1S/C16H28O3/c1-11(2)6-5-7-12(3)15-13(10-17)8-9-14(18)16(15)19-4/h7,11,13,15-17H,5-6,8-10H2,1-4H3/b12-7+/t13-,15-,16-/m1/s1	2(S)-3(S)-4(S)-3-(1,5-dimethyl-hex-1-enyl)-4-hydroxymethyl-2-methoxycyclohexanone	268.39172				patent	FR2872511;	;formula	C16H28O3
chebi:69814		chebi:9974		vicenin-2		5,7,4'-trihydroxyflavone 6,8-di-C-glucoside	InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1	594.51810	Vicenin-2	5,7,4'-Trihydroxyflavone-6,8-di-C-glucoside	FIAAVMJLAGNUKW-VQVVXJKKSA-N	C27H30O15	apigenin-6,8-di-C-glycopyranoside	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)cc1	Apigenin-6,8-di-C-glycoside				cas	23666-13-9;	;kegg	C10195;	;knapsack	C00006229;	;formula	C27H30O15;	;pmid	21608987
chebi:60608				rhodamine B 5-isothiocyanate		rhodamine B isothiocyanate 5-isomer	C29H30ClN3O3S	InChI=1S/C29H29N3O3S.ClH/c1-5-31(6-2)20-10-13-23-26(16-20)35-27-17-21(32(7-3)8-4)11-14-24(27)28(23)22-12-9-19(30-18-36)15-25(22)29(33)34;/h9-17H,5-8H2,1-4H3;1H	N-[9-(2-carboxy-4-isothiocyanatophenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium chloride	YVSWPCCVTYEEHG-UHFFFAOYSA-N	536.08500	[Cl-].CCN(CC)c1ccc2c(-c3ccc(cc3C(O)=O)N=C=S)c3ccc(cc3oc2c1)=[N+](CC)CC	RITC				beilstein	10753432;	;cas	36877-69-7;	;pmid	20371259;	;formula	C29H30ClN3O3S
chebi:7031				Musca-aurin-I		OC(=O)[C@@H](\\N=C/C=C1C[C@H](NC(=C\\1)C(O)=O)C(O)=O)c1cc(O)no1	351.269	Musca-aurin-I	InChI=1S/C14H13N3O8/c18-10-5-9(25-17-10)11(14(23)24)15-2-1-6-3-7(12(19)20)16-8(4-6)13(21)22/h1-3,5,8,11,16H,4H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b6-1-,15-2-/t8-,11-/m0/s1	C14H13N3O8	AVQHQGYBRFPNMT-JOPLDPTKSA-N		chebi:83925		cas	52012-51-8;	;kegg	C08559;	;knapsack	C00001599;	;formula	C14H13N3O8
chebi:121837				LSM-33280		XLIZSNQPHLLULU-UHFFFAOYSA-N	519.595	COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(S2)C=C(C=C3)N4C(=O)C5C6CC(C5C4=O)C=C6	C26H21N3O5S2	InChI=1S/C26H21N3O5S2/c1-34-25(33)13-4-6-16(7-5-13)27-20(30)12-35-26-28-18-9-8-17(11-19(18)36-26)29-23(31)21-14-2-3-15(10-14)22(21)24(29)32/h2-9,11,14-15,21-22H,10,12H2,1H3,(H,27,30)		chebi:48470		lincs	LSM-33280;	;formula	C26H21N3O5S2
chebi:101179				2-[(2S,3R,6R)-3-[[(2-fluorophenyl)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid		309.290	InChI=1S/C15H16FNO5/c16-11-4-2-1-3-10(11)15(21)17-12-6-5-9(7-14(19)20)22-13(12)8-18/h1-6,9,12-13,18H,7-8H2,(H,17,21)(H,19,20)/t9-,12+,13+/m0/s1	C1=CC=C(C(=C1)C(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)O)F	QPJNNDOFKLWHFX-ZWKOPEQDSA-N	C15H16FNO5				lincs	LSM-12548;	;formula	C15H16FNO5
chebi:51296				anthracenedialdehyde		C16H10O2	anthracenedicarbaldehyde				formula	C16H10O2
chebi:109422				7,7-dimethyl-1-(4-methylphenyl)-N-[3-(4-morpholinyl)propyl]-2,5-dioxo-6,8-dihydroquinoline-3-carboxamide		C26H33N3O4	451.559	CC1=CC=C(C=C1)N2C3=C(C=C(C2=O)C(=O)NCCCN4CCOCC4)C(=O)CC(C3)(C)C	InChI=1S/C26H33N3O4/c1-18-5-7-19(8-6-18)29-22-16-26(2,3)17-23(30)20(22)15-21(25(29)32)24(31)27-9-4-10-28-11-13-33-14-12-28/h5-8,15H,4,9-14,16-17H2,1-3H3,(H,27,31)	BIHFUOLREKBUEB-UHFFFAOYSA-N				lincs	LSM-20820;	;formula	C26H33N3O4
chebi:108504				2-amino-6-ethyl-3-(3-isoxazolyl)-7-methoxy-1-benzopyran-4-one		ZEBJUTVOURFQCN-UHFFFAOYSA-N	InChI=1S/C15H14N2O4/c1-3-8-6-9-12(7-11(8)19-2)21-15(16)13(14(9)18)10-4-5-20-17-10/h4-7H,3,16H2,1-2H3	C15H14N2O4	286.283	CCC1=C(C=C2C(=C1)C(=O)C(=C(O2)N)C3=NOC=C3)OC				lincs	LSM-19880;	;formula	C15H14N2O4
chebi:101365				(2S,3S,4R)-1-[1,3-benzodioxol-5-yl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		C19H16N2O4	InChI=1S/C19H16N2O4/c20-9-14-18(12-4-2-1-3-5-12)15(10-22)21(14)19(23)13-6-7-16-17(8-13)25-11-24-16/h1-8,14-15,18,22H,10-11H2/t14-,15+,18+/m1/s1	NUSFKYNBTAYYBW-VKJFTORMSA-N	336.342	C1OC2=C(O1)C=C(C=C2)C(=O)N3[C@H]([C@H]([C@H]3C#N)C4=CC=CC=C4)CO				lincs	LSM-12729;	;formula	C19H16N2O4
chebi:123856				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		605.788	InChI=1S/C31H47N3O7S/c1-22-18-34(23(2)21-35)31(36)28-17-26(32-42(6,37)38)12-15-29(28)41-24(3)9-7-8-16-40-30(22)20-33(4)19-25-10-13-27(39-5)14-11-25/h10-15,17,22-24,30,32,35H,7-9,16,18-21H2,1-6H3/t22-,23-,24-,30-/m0/s1	C31H47N3O7S	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	XIVCQDXGZVVHDO-CQUCHYGKSA-N		chebi:24995		lincs	LSM-35298;	;formula	C31H47N3O7S
chebi:115101				1-[2-(3,4-dimethoxyphenyl)ethyl]-2-imino-10-methyl-5-oxo-N-(2-oxolanylmethyl)-3-dipyrido[3,4-c:1',2'-f]pyrimidinecarboxamide		517.577	OKNNYFBGZAFSPA-UHFFFAOYSA-N	CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCC4=CC(=C(C=C4)OC)OC)C(=O)NCC5CCCO5	InChI=1S/C28H31N5O5/c1-17-6-4-11-33-25(17)31-26-21(28(33)35)15-20(27(34)30-16-19-7-5-13-38-19)24(29)32(26)12-10-18-8-9-22(36-2)23(14-18)37-3/h4,6,8-9,11,14-15,19,29H,5,7,10,12-13,16H2,1-3H3,(H,30,34)	C28H31N5O5				lincs	LSM-26562;	;formula	C28H31N5O5
chebi:106017				4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-N-(2-oxolanylmethyl)-2-thiazolamine		379.500	C17H21N3O3S2	CS(=O)(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NCC4CCCO4	InChI=1S/C17H21N3O3S2/c1-25(21,22)20-7-6-13-9-12(4-5-16(13)20)15-11-24-17(19-15)18-10-14-3-2-8-23-14/h4-5,9,11,14H,2-3,6-8,10H2,1H3,(H,18,19)	HCUGIGFUDQJVOG-UHFFFAOYSA-N				lincs	LSM-17378;	;formula	C17H21N3O3S2
chebi:71509				anthocyanidin 3-O-sophoroside		C27H29O15R2	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O	anthocyanidin 3-O-sophorosides	anthocyanidin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside	anthocyanidin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosides		chebi:71583		formula	C27H29O15R2
chebi:122079				5-[[(5,6-dimethyl-4-thieno[2,3-d]pyrimidinyl)thio]methyl]-2-furancarboxylic acid methyl ester		334.416	JYASBMHTSQDQDJ-UHFFFAOYSA-N	CC1=C(SC2=C1C(=NC=N2)SCC3=CC=C(O3)C(=O)OC)C	C15H14N2O3S2	InChI=1S/C15H14N2O3S2/c1-8-9(2)22-14-12(8)13(16-7-17-14)21-6-10-4-5-11(20-10)15(18)19-3/h4-5,7H,6H2,1-3H3				lincs	LSM-33522;	;formula	C15H14N2O3S2
chebi:83197				picoxystrobin		367.31910	InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+	methyl (2E)-3-methoxy-2-{2-[6-(trifluoromethyl)-2-pyridyloxymethyl]phenyl}acrylate	methyl (alphaE)-alpha-(methoxymethylene)-2-[[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]benzeneacetate	methyl (2E)-3-methoxy-2-[2-({[6-(trifluoromethyl)pyridin-2-yl]oxy}methyl)phenyl]prop-2-enoate	IBSNKSODLGJUMQ-SDNWHVSQSA-N	C18H16F3NO4	CO\\C=C(\\C(=O)OC)c1ccccc1COc1cccc(n1)C(F)(F)F		chebi:86484	chebi:35618	chebi:51702	chebi:47985		pesticides	picoxystrobin;	;formula	C18H16F3NO4;	;cas	117428-22-5;	;patent	WO2012020774;	;reaxys	11322204;	;pmid	24374376	23371808	21651885	21056720	23818971
chebi:7038				Mycosinol		FZRGCIPZQGXDCM-IZZDOVSWSA-N	C13H10O3	InChI=1S/C13H10O3/c1-2-3-4-5-6-11-7-9-13(16-11)12(14)8-10-15-13/h6-10,12,14H,1H3/b11-6+	214.217	CC#CC#C\\C=C1OC2(OC=CC2O)C=C\\1	Mycosinol				cas	111768-19-5;	;kegg	C08455;	;knapsack	C00001289;	;formula	C13H10O3
chebi:110854				1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		570.678	C30H42N4O7	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CNC	InChI=1S/C30H42N4O7/c1-19-16-34(20(2)17-35)29(36)24-13-22(32-30(37)33-23-9-11-26-27(14-23)40-18-39-26)8-10-25(24)41-21(3)7-5-6-12-38-28(19)15-31-4/h8-11,13-14,19-21,28,31,35H,5-7,12,15-18H2,1-4H3,(H2,32,33,37)/t19-,20+,21-,28+/m0/s1	DZFCVSNNMFSZPA-RTQSYTKOSA-N		chebi:24995		lincs	LSM-22298;	;formula	C30H42N4O7
chebi:88255				nifurtoinol		N1(C(CN(C1=O)/N=C/C=2OC(=CC2)[N+]([O-])=O)=O)CO	3-(Hydroxymethyl)-1-(5-nitrofurfurylideneamino)hydantoin	3-(Hydroxymethyl)-1-(((5-nitro-2-furanyl)methylene)amino)2,4-imidazolidinedione	Hydroxymethylnitrofurantoin	3-(hydroxymethyl)-1-{[(5-nitrofuran-2-yl)methylidene]amino}imidazolidine-2,4-dione	InChI=1S/C9H8N4O6/c14-5-11-7(15)4-12(9(11)16)10-3-6-1-2-8(19-6)13(17)18/h1-3,14H,4-5H2/b10-3+	UIDWQGRXEVDFCA-XCVCLJGOSA-N	C9H8N4O6	nifurtoinol	268.183	nifurtoinolum				cas	1088-92-2;	;kegg	D07243;	;formula	C9H8N4O6;	;beilstein	897492;	;pmid	3243175	3371877	6741394	762206	1272430	6624626;	;reaxys	897492
chebi:53636				neomycin B sulfate		C23H48N6O17S	InChI=1S/C23H46N6O13.H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;(H2,1,2,3,4)/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1	712.72200	OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside sulfate	OIXVKQDWLFHVGR-WQDIDPJDSA-N				pmid	17416529	14970390;	;formula	C23H48N6O17S
chebi:127956				(6S,7S,8S)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylphenyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		471.549	InChI=1S/C28H29N3O4/c1-18-6-5-7-21(14-18)19-10-12-20(13-11-19)27-23-15-30(16-26(33)31(23)24(27)17-32)28(34)29-22-8-3-4-9-25(22)35-2/h3-14,23-24,27,32H,15-17H2,1-2H3,(H,29,34)/t23-,24-,27+/m1/s1	C28H29N3O4	CC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=CC=C5OC	RZOQTESVPDTACV-OASJLCFRSA-N				lincs	LSM-39512;	;formula	C28H29N3O4
chebi:49132		chebi:49129	chebi:42633		2-deoxy-2-fluoro-alpha-D-glucose		2-DEOXY-2FLUORO-GLUCOSE	InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1	182.14694	C6H11FO5	2-deoxy-2-fluoro-alpha-D-glucopyranose	ZCXUVYAZINUVJD-UKFBFLRUSA-N	OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O		chebi:49126		beilstein	1907387;	;drugbank	DB04282;	;pdbechem	G2F;	;formula	182.14694	C6H11FO5
chebi:128916				3-[4-[(8R,9S,10R)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		InChI=1S/C30H41N3O3/c1-31(2)30(35)26-7-5-6-25(18-26)23-8-10-24(11-9-23)29-27-20-32(19-22-12-16-36-17-13-22)14-3-4-15-33(27)28(29)21-34/h5-11,18,22,27-29,34H,3-4,12-17,19-21H2,1-2H3/t27-,28-,29-/m0/s1	C30H41N3O3	491.666	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)CC5CCOCC5	HTOXPRASVGCNJV-AWCRTANDSA-N				lincs	LSM-40468;	;formula	C30H41N3O3
chebi:100695				2-[(2S,3R,6S)-3-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		InChI=1S/C24H27N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-11,15,18-19,22,28H,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18-,19-,22-/m1/s1	453.489	C24H27N3O6	UDMIDSQAUXVXMN-CIVUBGFFSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4				lincs	LSM-12069;	;formula	C24H27N3O6
chebi:107060				1-[(2-chlorophenyl)methylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea		392.228	C1=CC=C(C(=C1)C=NNC(=S)NC2=C(C=CC(=C2)C(F)(F)F)Cl)Cl	InChI=1S/C15H10Cl2F3N3S/c16-11-4-2-1-3-9(11)8-21-23-14(24)22-13-7-10(15(18,19)20)5-6-12(13)17/h1-8H,(H2,22,23,24)	C15H10Cl2F3N3S	YHQPEHQBAIXYKM-UHFFFAOYSA-N				lincs	LSM-18414;	;formula	C15H10Cl2F3N3S
chebi:113226				6-[2-butylimino-3-(cyclopentylideneamino)-4-thiazolyl]-4H-1,4-benzoxazin-3-one		384.497	InChI=1S/C20H24N4O2S/c1-2-3-10-21-20-24(23-15-6-4-5-7-15)17(13-27-20)14-8-9-18-16(11-14)22-19(25)12-26-18/h8-9,11,13H,2-7,10,12H2,1H3,(H,22,25)	OBBFYFVKKMVSJX-UHFFFAOYSA-N	CCCCN=C1N(C(=CS1)C2=CC3=C(C=C2)OCC(=O)N3)N=C4CCCC4	C20H24N4O2S				lincs	LSM-24637;	;formula	C20H24N4O2S
chebi:113395				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C24H37N5O3	443.583	UFUZIZHGCRPPRZ-MZKRTTBSSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3C)[C@H](C)CO	InChI=1S/C24H37N5O3/c1-18-8-5-6-9-21(18)14-27(4)15-23-19(2)13-28(20(3)16-30)24(31)10-7-11-29-22(17-32-23)12-25-26-29/h5-6,8-9,12,19-20,23,30H,7,10-11,13-17H2,1-4H3/t19-,20+,23-/m0/s1		chebi:24995		lincs	LSM-24805;	;formula	C24H37N5O3
chebi:31970				Pelubiprofen		Pelubiprofen	C16H18O3				cas	69956-77-0;	;kegg	D01865;	;formula	C16H18O3
chebi:34827				M2		M2	260.117	3',5'-Dichloro-2-hydroxy-2-methylbut-3-enanilide	InChI=1S/C11H11Cl2NO2/c1-3-11(2,16)10(15)14-9-5-7(12)4-8(13)6-9/h3-6,16H,1H2,2H3,(H,14,15)	CC(O)(C=C)C(=O)Nc1cc(Cl)cc(Cl)c1	N-(3,5-Dichlorophenyl)-2-hydroxy-2-methyl-3-butenamide	FBYYIBNYONAZCU-UHFFFAOYSA-N	C11H11Cl2NO2		chebi:13248		cas	83792-61-4;	;kegg	C14207;	;formula	C11H11Cl2NO2
chebi:93559				2-[2-methoxy-4-(methylthio)phenyl]-3H-imidazo[4,5-c]pyridine		271.339	COC1=C(C=CC(=C1)SC)C2=NC3=C(N2)C=NC=C3	C14H13N3OS	DNCRQPWXCICAHX-UHFFFAOYSA-N	InChI=1S/C14H13N3OS/c1-18-13-7-9(19-2)3-4-10(13)14-16-11-5-6-15-8-12(11)17-14/h3-8H,1-2H3,(H,16,17)				lincs	LSM-3998;	;formula	C14H13N3OS
chebi:69638				Loniphenyruviridoside A, (rel)-		SCTDPJFVWAWKPB-JBKQMOEBSA-N	[H][C@@]12C[C@@]([H])(OC=C1c1ccccc1)[C@@]1([H])[C@@H](OC=C(C(O)=O)[C@@]1([H])C2)O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C24H28O10	476.47310	InChI=1S/C24H28O10/c25-8-17-19(26)20(27)21(28)24(33-17)34-23-18-13(15(10-32-23)22(29)30)6-12-7-16(18)31-9-14(12)11-4-2-1-3-5-11/h1-5,9-10,12-13,16-21,23-28H,6-8H2,(H,29,30)/t12-,13-,16-,17-,18+,19-,20+,21-,23+,24+/m1/s1				pmid	21942812;	;formula	C24H28O10
chebi:57553				P(1),P(4)-bis(5'-guanosyl) tetraphosphate(4-)		P(1),P(4)-bis(5'-guanosyl) tetraphosphate	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O	864.35400	OLGWXCQXRSSQPO-MHARETSRSA-J	P(1),P(4)-bis(5'-guanosyl) tetraphosphate anion	C20H24N10O21P4	InChI=1S/C20H28N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H3,21,25,27,35)(H3,22,26,28,36)/p-4/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1				beilstein	7331899;	;formula	C20H24N10O21P4
chebi:70211				dichotomide III		337.32940	UJECFLWSXCNVMR-BQYQJAHWSA-N	methyl (2E)-3-{[(1-acetyl-9H-beta-carbolin-3-yl)carbonyl]amino}prop-2-enoate	C18H15N3O4	methyl(E)-3-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]prop-2-enoate	COC(=O)\\C=C\\NC(=O)c1cc2c3ccccc3[nH]c2c(n1)C(C)=O	InChI=1S/C18H15N3O4/c1-10(22)16-17-12(11-5-3-4-6-13(11)20-17)9-14(21-16)18(24)19-8-7-15(23)25-2/h3-9,20H,1-2H3,(H,19,24)/b8-7+		chebi:29347	chebi:25248	chebi:76224		pmid	21090796;	;formula	C18H15N3O4;	;reaxys	21155694
chebi:111720				N-[(2R,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C29H39FN4O7S	606.708	InChI=1S/C29H39FN4O7S/c1-20-17-34(21(2)19-35)29(37)25-16-23(31-28(36)10-11-33-12-14-40-15-13-33)6-9-26(25)41-27(20)18-32(3)42(38,39)24-7-4-22(30)5-8-24/h4-9,16,20-21,27,35H,10-15,17-19H2,1-3H3,(H,31,36)/t20-,21+,27-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	NKFYFMCKJSWXRC-ISCCLHIJSA-N				lincs	LSM-23134;	;formula	C29H39FN4O7S
chebi:104641				1-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		604.781	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43	UBYZDEGPUXBRQE-DWAIMSSFSA-N	C35H48N4O5	InChI=1S/C35H48N4O5/c1-24-21-39(25(2)23-40)34(41)30-20-28(37(4)5)17-18-32(30)44-26(3)12-9-10-19-43-33(24)22-38(6)35(42)36-31-16-11-14-27-13-7-8-15-29(27)31/h7-8,11,13-18,20,24-26,33,40H,9-10,12,19,21-23H2,1-6H3,(H,36,42)/t24-,25-,26+,33+/m1/s1		chebi:24995		lincs	LSM-16004;	;formula	C35H48N4O5
chebi:105431				3-[1-(butylamino)ethylidene]-3,4-dihydro-2H-1-benzopyran-2,4-dione		CCCCNC(=C1C(=O)C2=CC=CC=C2OC1=O)C	C15H17NO3	UCQKZPIGAIIJPJ-UHFFFAOYSA-N	InChI=1S/C15H17NO3/c1-3-4-9-16-10(2)13-14(17)11-7-5-6-8-12(11)19-15(13)18/h5-8,16H,3-4,9H2,1-2H3	259.301				lincs	LSM-16794;	;formula	C15H17NO3
chebi:107817				N-(4-benzamido-2-chlorophenyl)-2-furancarboxamide		C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)NC(=O)C3=CC=CO3)Cl	KQCGDUIWZNCAAH-UHFFFAOYSA-N	340.761	C18H13ClN2O3	InChI=1S/C18H13ClN2O3/c19-14-11-13(20-17(22)12-5-2-1-3-6-12)8-9-15(14)21-18(23)16-7-4-10-24-16/h1-11H,(H,20,22)(H,21,23)		chebi:22702		lincs	LSM-19194;	;formula	C18H13ClN2O3
chebi:89123				PC(20:3(5Z,8Z,11Z)/14:1(9Z))		PC(34:4)	PC aa C34:4	PC(20:3w9/14:1w5)	(2-{[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h13,15,19-20,22-23,26,28,40H,6-12,14,16-18,21,24-25,27,29-39H2,1-5H3/b15-13-,20-19-,23-22-,28-26-/t40-/m1/s1	Phosphatidylcholine(34:4)	GPCho(20:3w9/14:1w5)	Lecithin	PC(20:3n9/14:1n5)	Phosphatidylcholine(20:3w9/14:1w5)	1-Meadoyl-2-myristoleoyl-sn-glycero-3-phosphocholine	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(20:3n9/14:1n5)	Phosphatidylcholine(20:3n9/14:1n5)	PC(20:3/14:1)	Phosphatidylcholine(20:3/14:1)	GPCho(20:3/14:1)	754.030	C42H76NO8P	GPCho(34:4)	ZZMZMKGQPOFBFF-HZYDLNOWSA-N		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08362;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H76NO8P;	;pmid	24023812
chebi:133751				dihydroferulate		BOLQJTPHPSDZHR-UHFFFAOYSA-M	C10H11O4	dihydroconiferylate	InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)/p-1	195.192	3-(4-hydroxy-3-methoxyphenyl)propanoate	3-(4-hydroxy-3-methoxyphenyl)propionate	C=1(C=C(C(=CC1)O)OC)CCC(=O)[O-]		chebi:35757		formula	C10H11O4
chebi:109607				4,5-dichloro-3-isothiazolecarboxylic acid [1-(2-furanylmethylamino)-1-oxopropan-2-yl] ester		349.191	XWFUUIKRNQMEEN-UHFFFAOYSA-N	CC(C(=O)NCC1=CC=CO1)OC(=O)C2=NSC(=C2Cl)Cl	InChI=1S/C12H10Cl2N2O4S/c1-6(11(17)15-5-7-3-2-4-19-7)20-12(18)9-8(13)10(14)21-16-9/h2-4,6H,5H2,1H3,(H,15,17)	C12H10Cl2N2O4S		chebi:33859		lincs	LSM-21035;	;formula	C12H10Cl2N2O4S
chebi:16800		chebi:13339	chebi:5224		GDPhexose		GDPhexose	C16H25N5O16P2				kegg	C01581;	;formula	C16H25N5O16P2
chebi:77465				1-oleylglycerone 3-phosphate(2-)		1-O-(9Z)-octadecenylglycerone 3-phosphate	C21H39O6P	418.50560	3-[(9Z)-octadec-9-en-1-yloxy]-2-oxopropyl phosphate	InChI=1S/C21H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h9-10H,2-8,11-20H2,1H3,(H2,23,24,25)/p-2/b10-9-	DAFQBMXTGZLAQG-KTKRTIGZSA-L	CCCCCCCC\\C=C/CCCCCCCCOCC(=O)COP([O-])([O-])=O		chebi:73315		formula	C21H39O6P
chebi:113401				(8R,9R)-9-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C23H35N5O4/c1-17-11-28(18(2)15-29)23(31)8-5-9-27-13-20(24-25-27)16-32-22(17)14-26(3)12-19-6-4-7-21(30)10-19/h4,6-7,10,13,17-18,22,29-30H,5,8-9,11-12,14-16H2,1-3H3/t17-,18+,22+/m1/s1	C23H35N5O4	445.556	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=CC=C3)O)N=N2)[C@@H](C)CO	HYDPWGICXZADLJ-FGSXEWAUSA-N		chebi:24995		lincs	LSM-24811;	;formula	C23H35N5O4
chebi:75828				(8E,10S)-10-hydroxy-8-octadecenoic acid		C18H34O3	RXBFKZNLXJKTLQ-VMEIHUARSA-N	InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)/b15-12+/t17-/m0/s1	(8E,10S)-10-hydroxyoctadec-8-enoic acid	10S-HOME(8E)	CCCCCCCC[C@H](O)\\C=C\\CCCCCCC(O)=O	298.46080		chebi:75830		reaxys	8577116;	;formula	C18H34O3
chebi:103207				2-[(3S,6aS,8S,10aS)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide		InChI=1S/C26H33ClN2O4/c27-21-8-6-20(7-9-21)15-29-16-22(30)17-32-18-25-24(29)11-10-23(33-25)14-26(31)28-13-12-19-4-2-1-3-5-19/h1-9,22-25,30H,10-18H2,(H,28,31)/t22-,23-,24-,25+/m0/s1	C1C[C@H]2[C@@H](COC[C@H](CN2CC3=CC=C(C=C3)Cl)O)O[C@@H]1CC(=O)NCCC4=CC=CC=C4	473.005	CXJRMLHIKXWLHJ-OJJQZRKESA-N	C26H33ClN2O4				lincs	LSM-14552;	;formula	C26H33ClN2O4
chebi:109026				6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-5-pyrazolo[3,4-b]pyridinecarbonitrile		343.358	CDOWYMNKXWPDQS-UHFFFAOYSA-N	CC1=NN(C2=C1C(=C(C(=N2)N)C#N)C3=CC=C(C=C3)F)C4=CC=CC=C4	C20H14FN5	InChI=1S/C20H14FN5/c1-12-17-18(13-7-9-14(21)10-8-13)16(11-22)19(23)24-20(17)26(25-12)15-5-3-2-4-6-15/h2-10H,1H3,(H2,23,24)				lincs	LSM-20424;	;formula	C20H14FN5
chebi:48426				1,2-dioxane		C4H8O2	88.10512	tetrahydro-o-dioxin	C1CCOOC1	1,2-dioxane	InChI=1S/C4H8O2/c1-2-4-6-5-3-1/h1-4H2	OIXUJRCCNNHWFI-UHFFFAOYSA-N	o-dioxane		chebi:46923		cas	5703-46-8;	;formula	C4H8O2
chebi:126654				(2R)-2-[(4R,5R)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C27H37N3O4S/c1-20-16-30(21(2)19-31)35(32,33)27-12-11-24(23-9-5-4-6-10-23)14-25(27)34-26(20)18-29(3)17-22-8-7-13-28-15-22/h7-9,11-15,20-21,26,31H,4-6,10,16-19H2,1-3H3/t20-,21-,26+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO	499.667	C27H37N3O4S	IERISQUFPFVSDP-YPCDYVTLSA-N		chebi:35618		lincs	LSM-38217;	;formula	C27H37N3O4S
chebi:86706				lignin cw compound-2005		C26H28O9	CC(=O)OC/C=C/C1=CC=2C(COC(C)=O)C(C=3C=CC(=C(C3)OC)OC(C)=O)OC2C(=C1)OC	484.173332476	InChI=1S/C26H28O9/c1-15(27)32-10-6-7-18-11-20-21(14-33-16(2)28)25(35-26(20)24(12-18)31-5)19-8-9-22(34-17(3)29)23(13-19)30-4/h6-9,11-13,21,25H,10,14H2,1-5H3/b7-6+	GREYSPLHEFRZST-VOTSOKGWSA-N				formula	C26H28O9
chebi:133397				PDGFR Tyrosine Kinase Inhibitor V		C=1C=CC(=C(C1)C(=O)NC(=S)NC=2C=CC(=CC2)OC=3C=4C=C(C(=CC4N=CC3)OC)OC)C	N-(4-((6,7-Dimethoxy-4-quinoyl)oxy)phenyl)-N'-(2-methylbenzoyl)thiourea	N-({4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}carbamothioyl)-2-methylbenzamide	C26H23N3O4S	Ki11502	InChI=1S/C26H23N3O4S/c1-16-6-4-5-7-19(16)25(30)29-26(34)28-17-8-10-18(11-9-17)33-22-12-13-27-21-15-24(32-3)23(31-2)14-20(21)22/h4-15H,1-3H3,(H2,28,29,30,34)	473.546	ZXGIBSBJQLLUEE-UHFFFAOYSA-N		chebi:35618		cas	347155-76-4;	;formula	C26H23N3O4S
chebi:96027				2-fluoro-N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		InChI=1S/C26H31FN2O6S/c1-18-15-29(19(2)17-30)36(32,33)25-12-11-20(8-7-13-34-4)14-23(25)35-24(18)16-28(3)26(31)21-9-5-6-10-22(21)27/h5-6,9-12,14,18-19,24,30H,13,15-17H2,1-4H3/t18-,19+,24+/m1/s1	KBQBGAWQEUXRRY-IMWIBFENSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@H]1CN(C)C(=O)C3=CC=CC=C3F)[C@@H](C)CO	C26H31FN2O6S	518.600				lincs	LSM-7406;	;formula	C26H31FN2O6S
chebi:80477				Pelargonidin 3-glucoside 5-caffeoylglucoside		OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	XVAALFVCJHPAIQ-AQAMAIGXSA-O	C36H37O18	InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)36(53-25)52-24-12-19-22(50-34(24)16-3-5-17(38)6-4-16)10-18(39)11-23(19)51-35-33(48)31(46)29(44)26(54-35)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1	757.66820		chebi:71583		kegg	C16371;	;formula	C36H37O18
chebi:88248				(4-\{4-[2-(gamma-L-glutamylamino)ethyl]phenoxymethyl\}furan-2-yl)methanamine		NYIWEBCNBZGUSO-KRWDZBQOSA-N	InChI=1S/C19H25N3O5/c20-10-16-9-14(12-27-16)11-26-15-3-1-13(2-4-15)7-8-22-18(23)6-5-17(21)19(24)25/h1-4,9,12,17H,5-8,10-11,20-21H2,(H,22,23)(H,24,25)/t17-/m0/s1	N-[2-(4-{[5-(aminomethyl)furan-3-yl]methoxy}phenyl)ethyl]-L-glutamine	C19H25N3O5	C(CNC(CC[C@@H](C(=O)O)N)=O)C1=CC=C(C=C1)OCC2=COC(=C2)CN	375.420		chebi:35618		pmid	26100040;	;formula	C19H25N3O5;	;metacyc	CPD-7646
chebi:30032				hexaaquamagnesium(2+)		hexaaquamagnesium(2+)	[H][O]([H])[Mg++]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]	InChI=1S/Mg.6H2O/h;6*1H2/q+2;;;;;;	H12MgO6	132.39668	[Mg(OH2)6](2+)	MAGNESIUM ION, 6 WATERS COORDINATED	ONBQDOOAOSDMFK-UHFFFAOYSA-N	hexaaquamagnesium(II)				pdbechem	MO6;	;molbase	12;	;formula	H12MgO6
chebi:121080				4-[2-[[1-(2-methoxyethyl)-2-benzimidazolyl]thio]-1-oxoethyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester		415.508	CCOC(=O)C1=C(NC(=C1C(=O)CSC2=NC3=CC=CC=C3N2CCOC)C)C	C21H25N3O4S	InChI=1S/C21H25N3O4S/c1-5-28-20(26)19-14(3)22-13(2)18(19)17(25)12-29-21-23-15-8-6-7-9-16(15)24(21)10-11-27-4/h6-9,22H,5,10-12H2,1-4H3	LDBFDCQMIDRGJY-UHFFFAOYSA-N				lincs	LSM-32523;	;formula	C21H25N3O4S
chebi:88482				DG(16:1(9Z)/22:2(13Z,16Z)/0:0)		DAG(16:1w7/22:2w6)	Diacylglycerol	(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (13Z,16Z)-docosa-13,16-dienoate	Diglyceride	C41H74O5	647.025	Diacylglycerol(16:1w7/22:2w6)	GPTNTTOKYPVRNK-VWMWQVQRSA-N	DG(16:1/22:2)	DG(16:1n7/22:2n6)	DAG(16:1/22:2)	DAG(16:1n7/22:2n6)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,39,42H,3-10,12,15,19-38H2,1-2H3/b13-11-,16-14-,18-17-/t39-/m0/s1	DG(16:1w7/22:2w6)	1-Palmitoleoyl-2-docosadienoyl-sn-glycerol	Diacylglycerol(38:3)	Diacylglycerol(16:1/22:2)	DAG(38:3)	Diacylglycerol(16:1n7/22:2n6)	DG(38:3)		chebi:18035		hmdb	HMDB07146;	;pmid	20671299;	;formula	C41H74O5
chebi:9693				Trichotomine		InChI=1S/C30H20N4O6/c35-27-17(11-21-25-15(9-23(29(37)38)33(21)27)13-5-1-3-7-19(13)31-25)18-12-22-26-16(14-6-2-4-8-20(14)32-26)10-24(30(39)40)34(22)28(18)36/h1-8,11-12,23-24,31-32H,9-10H2,(H,37,38)(H,39,40)/b18-17+/t23-,24-/m0/s1	532.504	Trichotomine	LOHPAPKRMNSIDN-GKIAHDCUSA-N	C30H20N4O6	OC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2=C\\C(C(=O)N12)=C1\\C=C2N([C@@H](Cc3c2[nH]c2ccccc32)C(O)=O)C1=O				cas	53472-14-3;	;kegg	C09247;	;knapsack	C00001777;	;formula	C30H20N4O6
chebi:114723				2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)thio]-N-(4-methyl-2-thiazolyl)acetamide		366.485	InChI=1S/C14H14N4O2S3/c1-6-4-21-13(15-6)16-9(19)5-22-14-17-11(20)10-7(2)8(3)23-12(10)18-14/h4H,5H2,1-3H3,(H,15,16,19)(H,17,18,20)	SSLFSJSESOYTHY-UHFFFAOYSA-N	CC1=CSC(=N1)NC(=O)CSC2=NC3=C(C(=C(S3)C)C)C(=O)N2	C14H14N4O2S3				lincs	LSM-26185;	;formula	C14H14N4O2S3
chebi:112585				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide		InChI=1S/C26H34N6O5/c1-18-14-31(19(2)16-33)25(34)10-7-11-32-21(13-27-29-32)17-36-24(18)15-30(3)26(35)22-12-23(37-28-22)20-8-5-4-6-9-20/h4-6,8-9,12-13,18-19,24,33H,7,10-11,14-17H2,1-3H3/t18-,19+,24-/m0/s1	510.586	C26H34N6O5	DZRIWTKXHLXUTO-GLDPYIMESA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)[C@H](C)CO		chebi:24995		lincs	LSM-23995;	;formula	C26H34N6O5
chebi:130335				[(8S,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		481.652	OWCQDSOVMCWDRH-SLQPCKNISA-N	CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C#CCN(C)C	InChI=1S/C27H35N3O3S/c1-21-9-4-5-11-26(21)34(32,33)29-17-6-7-18-30-24(19-29)27(25(30)20-31)23-14-12-22(13-15-23)10-8-16-28(2)3/h4-5,9,11-15,24-25,27,31H,6-7,16-20H2,1-3H3/t24-,25-,27+/m1/s1	C27H35N3O3S				lincs	LSM-41884;	;formula	C27H35N3O3S
chebi:98275				2-[(2S,4aR,12aR)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1R)-1-phenylethyl]acetamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC4=C(C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)Cl)C(=O)N3C	InChI=1S/C30H32ClN3O6S/c1-19(20-6-4-3-5-7-20)32-29(35)17-23-11-14-26-28(40-23)18-39-27-15-10-22(16-25(27)30(36)34(26)2)33-41(37,38)24-12-8-21(31)9-13-24/h3-10,12-13,15-16,19,23,26,28,33H,11,14,17-18H2,1-2H3,(H,32,35)/t19-,23+,26-,28+/m1/s1	C30H32ClN3O6S	598.112	UIBIEJVTTJAUBZ-KJCNKPTMSA-N		chebi:35358		lincs	LSM-9654;	;formula	C30H32ClN3O6S
chebi:34649				Clofilium		C21H37ClN	InChI=1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1	Clofilium	WPSYTTKBGAZSCX-UHFFFAOYSA-N	CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1	338.979				cas	68379-02-2;	;lincs	LSM-5214;	;kegg	C13772;	;formula	C21H37ClN
chebi:127767				LSM-39324		C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC	C25H35N3O6	KBGVHZBKJITMSF-KJYLGWKASA-N	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21-,22-,23+/m0/s1	473.563		chebi:24995		lincs	LSM-39324;	;formula	C25H35N3O6
chebi:31052				11-Hydroxyvittatine		InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14+,15?,16+/m1/s1	OC1CN2Cc3cc4OCOc4cc3[C@]11C=C[C@@H](O)C[C@H]21	287.311	11-Hydroxyvittatine	KWAOMPWGIIXDPH-UJONCCOVSA-N	C16H17NO4				kegg	C12194;	;formula	C16H17NO4
chebi:77802				uridine 2'-phosphate(2-)		uridine 2'-phosphate	InChI=1S/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1	2'-O-phosphonatouridine	OC[C@H]1O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]1O)n1ccc(=O)[nH]c1=O	322.16650	HQIDPEYTETUCNF-XVFCMESISA-L	C9H11N2O9P				formula	C9H11N2O9P
chebi:93500				[4-[2-(4-methoxyphenyl)-5-methyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-(3-pyridinyl)methanone		JPLXCDBAUDKKQW-UHFFFAOYSA-N	InChI=1S/C24H24N6O2/c1-17-14-23(28-10-12-29(13-11-28)24(31)19-4-3-9-25-16-19)30-22(26-17)15-21(27-30)18-5-7-20(32-2)8-6-18/h3-9,14-16H,10-13H2,1-2H3	C24H24N6O2	CC1=NC2=CC(=NN2C(=C1)N3CCN(CC3)C(=O)C4=CN=CC=C4)C5=CC=C(C=C5)OC	428.487				lincs	LSM-3921;	;formula	C24H24N6O2
chebi:63201				N(2)-[(R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-cysteinamide		325.42600	InChI=1S/C15H23N3O3S/c1-2-3-8-17-14(20)12(9-22)18-15(21)13(16)10-4-6-11(19)7-5-10/h4-7,12-13,19,22H,2-3,8-9,16H2,1H3,(H,17,20)(H,18,21)/t12-,13+/m0/s1	N(2)-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-cysteinamide	CCCCNC(=O)[C@H](CS)NC(=O)[C@H](N)c1ccc(O)cc1	YHCHZGCUBKKYRZ-QWHCGFSZSA-N	C15H23N3O3S		chebi:46761		pmid	21425867;	;formula	C15H23N3O3S
chebi:64372				emericellamide		emerecellamides		chebi:35213	chebi:63944	chebi:24995	chebi:46895		pmid	22468035	17323993	18559263;	;formula	
chebi:100064				N-[(2S,3S,6R)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyridinecarboxamide		C1=CC=NC(=C1)C(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=CC(=C3)F)F	417.407	InChI=1S/C21H21F2N3O4/c22-14-7-13(8-15(23)9-14)11-25-20(28)10-16-4-5-17(19(12-27)30-16)26-21(29)18-3-1-2-6-24-18/h1-9,16-17,19,27H,10-12H2,(H,25,28)(H,26,29)/t16-,17-,19+/m0/s1	C21H21F2N3O4	UVJMALWFIRFJAR-JENIJYKNSA-N		chebi:25529		lincs	LSM-11443;	;formula	C21H21F2N3O4
chebi:46765				carbapenem		[H][C@]12CC=CN1C(=O)C2	C6H7NO	(5R)-1-azabicyclo[3.2.0]hept-2-en-7-one	109.12592	2,3-didehydro-1-carbapenam	YZBQHRLRFGPBSL-RXMQYKEDSA-N	InChI=1S/C6H7NO/c8-6-4-5-2-1-3-7(5)6/h1,3,5H,2,4H2/t5-/m1/s1		chebi:46633		formula	C6H7NO
chebi:29701				tyrocidine A		cyclo(L-asparaginyl-L-glutaminyl-L-tyrosyl-L-valyl-L-ornithyl-L-leucyl-D-phenylalanyl-L-prolyl-L-phenylalanyl-D-phenylalanyl)	C66H87N13O13	[H][C@@]1(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@]2([H])CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC1=O)C(C)C	TrcA	InChI=1S/C66H87N13O13/c1-38(2)32-47-59(85)77-52(36-42-20-12-7-13-21-42)66(92)79-31-15-23-53(79)64(90)76-49(34-41-18-10-6-11-19-41)61(87)74-48(33-40-16-8-5-9-17-40)60(86)75-51(37-55(69)82)62(88)70-46(28-29-54(68)81)58(84)73-50(35-43-24-26-44(80)27-25-43)63(89)78-56(39(3)4)65(91)71-45(22-14-30-67)57(83)72-47/h5-13,16-21,24-27,38-39,45-53,56,80H,14-15,22-23,28-37,67H2,1-4H3,(H2,68,81)(H2,69,82)(H,70,88)(H,71,91)(H,72,83)(H,73,84)(H,74,87)(H,75,86)(H,76,90)(H,77,85)(H,78,89)/t45-,46-,47-,48+,49-,50-,51-,52+,53-,56-/m0/s1	cyclo-(D-Phe-Pro-Phe-D-Phe-Asn-Gln-Tyr-Val-Orn-Leu)	1270.47630	GSXRBRIWJGAPDU-BBVRJQLQSA-N	cyclo-(D-PheProPhe-D-PheAsnGlnTyrValOrnLeu)		chebi:25903	chebi:24613		cas	8011-61-8;	;kegg	C12041;	;pmid	4320358	5900549;	;formula	C66H87N13O13;	;reaxys	505927
chebi:69372				kalopanaxsaponin C		6-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-[(3beta)-3-{[6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-alpha-L-arabinopyranosyl]oxy}-23-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	WPOFJVWZECLVLS-SLQVDRJLSA-N	InChI=1S/C65H106O31/c1-25-36(70)40(74)45(79)54(87-25)94-51-31(21-67)90-53(49(83)44(51)78)86-23-32-39(73)43(77)48(82)57(91-32)96-59(84)65-17-15-60(3,4)19-28(65)27-9-10-34-61(5)13-12-35(62(6,24-68)33(61)11-14-64(34,8)63(27,7)16-18-65)92-58-52(95-55-46(80)41(75)37(71)26(2)88-55)50(29(69)22-85-58)93-56-47(81)42(76)38(72)30(20-66)89-56/h9,25-26,28-58,66-83H,10-24H2,1-8H3/t25-,26-,28-,29-,30+,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,50-,51+,52+,53+,54-,55-,56-,57-,58-,61-,62-,63+,64+,65-/m0/s1	3-O-beta-D-glucopyranosyl-(1->3)-[alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-arabinopyranosylhederagenin-28-O-alpha-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl ester	C65H106O31	1383.51850	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O		chebi:33308		cas	121449-76-1;	;pmid	21870831;	;formula	C65H106O31;	;reaxys	5488836
chebi:75688				1,3-dipalmitoyl-2-oleoylglycerol		1,3-bis(palmitoyloxy)propan-2-yl (9Z)-octadec-9-enoate	1-Palmitoyl-2-oleoyl-3-palmitoyl-glycerol	833.35750	FDCOHGHEADZEGF-QPLCGJKRSA-N	TG(16:0/18:1/16:0)	TAG(16:0/18:1/16:0)	TG(50:1)	C53H100O6	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1,3-bis(hexadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate	Triacylglycerol(50:1)	1,3-dihexadecanoyl-2-(9Z)-octadecenoylglycerol	InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h25-26,50H,4-24,27-49H2,1-3H3/b26-25-	TAG(50:1)	Triacylglycerol(16:0/18:1/16:0)	TG(16:0/18:1(omega-9)/16:0)	1-Hexadecanoyl-2-(9Z-octadecenoyl)-3-hexadecanoyl-glycerol		chebi:17855		reaxys	1730673;	;formula	C53H100O6
chebi:8976				SB 200646		C15H14N4O	Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc12	N-(1-Methyl-5-indolyl)-N'-(3-pyridyl)urea	SB 200646	InChI=1S/C15H14N4O/c1-19-8-6-11-9-12(4-5-14(11)19)17-15(20)18-13-3-2-7-16-10-13/h2-10H,1H3,(H2,17,18,20)	266.298	OJZZJTLBYXHUSJ-UHFFFAOYSA-N				cas	143797-63-1;	;lincs	LSM-3738;	;kegg	C11739;	;formula	C15H14N4O
chebi:102835				N-[(4R,7S,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2,2,2-trifluoroethanesulfonamide		InChI=1S/C26H40F3N3O5S/c1-18-13-32(14-20-8-6-5-7-9-20)19(2)16-37-23-11-10-21(30-38(34,35)17-26(27,28)29)12-22(23)25(33)31(3)15-24(18)36-4/h10-12,18-20,24,30H,5-9,13-17H2,1-4H3/t18-,19+,24-/m0/s1	C26H40F3N3O5S	IQLGILJFFYEPBE-GLDPYIMESA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3	563.675		chebi:24995		lincs	LSM-14181;	;formula	C26H40F3N3O5S
chebi:86033				O-(hydroxyhexadecenoyl)carnitine		hydroxyhexadecenoylcarnitines	O-(hydroxyhexadecenoyl)carnitines	hydroxyhexadecenoylcarnitine	C[N+](C)(C)CC(CC([O-])=O)OC([*])=O	413.5947	C23H43NO5		chebi:17387		formula	C23H43NO5
chebi:80883				Ophiopogonin D		855.01700	C44H70O16	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1	FHKHGNFKBPFJCB-LYLKFOBISA-N	InChI=1S/C44H70O16/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(45)14-29(43(22,6)25(24)10-11-42(26,30)5)57-41-38(59-40-36(52)34(50)31(47)20(3)55-40)37(32(48)21(4)56-41)58-39-35(51)33(49)27(46)17-53-39/h7,18-21,23-41,45-52H,8-17H2,1-6H3/t18-,19+,20+,21-,23-,24-,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,42+,43+,44-/m1/s1				kegg	C17042;	;formula	C44H70O16
chebi:94449				2-cyclopentyl-2-hydroxy-2-phenylacetic acid (1,1-dimethyl-3-pyrrolidin-1-iumyl) ester		318.431	C19H28NO3	InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1	ANGKOCUUWGHLCE-UHFFFAOYSA-N	C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C				lincs	LSM-5163;	;formula	C19H28NO3
chebi:133749				drilodefensin 1		O1C(=CC(=C1CCCCCC)S(O)(=O)=O)CC	C12H20O4S	HEFS	5-ethyl-2-hexyl-3-sulfofuran	5-ethyl-2-hexylfuran-3-sulfonic acid	ONSMNPXHEJVOQJ-UHFFFAOYSA-N	InChI=1S/C12H20O4S/c1-3-5-6-7-8-11-12(17(13,14)15)9-10(4-2)16-11/h9H,3-8H2,1-2H3,(H,13,14,15)	260.351		chebi:33555		wikipedia	Drilodefensins;	;pmid	26241769;	;formula	C12H20O4S
chebi:16933		chebi:4825	chebi:23942	chebi:14214	chebi:42264		ergosterol		(22E,24S)-24-methylcholesta-5,7,22-trien-3beta-ol	Provitamin D2	C28H44O	(22E)-ergosta-5,7,22-trien-3beta-ol	[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@H](C)C(C)C	DNVPQKQSNYMLRS-APGDWVJJSA-N	396.64836	ERGOSTEROL	Ergosterol	ergosterol	InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1		chebi:35348		beilstein	2338604;	;pdbechem	ERG;	;kegg	C01694;	;formula	C28H44O;	;lipid_maps_instance	LMST01030093;	;cas	57-87-4;	;drugbank	DB04038;	;reaxys	2338604;	;knapsack	C00003652	C00023755
chebi:72875				cardiolipin 60:3(2-)		CL 60:3	C69H126O17P2		chebi:62237		pmid	19656950;	;formula	C69H126O17P2
chebi:116249				(5S)-1-heptyl-5-(2-methylpropyl)-N-phenyl-4,5-dihydroimidazol-2-amine		CCCCCCCN1[C@H](CN=C1NC2=CC=CC=C2)CC(C)C	C20H33N3	InChI=1S/C20H33N3/c1-4-5-6-7-11-14-23-19(15-17(2)3)16-21-20(23)22-18-12-9-8-10-13-18/h8-10,12-13,17,19H,4-7,11,14-16H2,1-3H3,(H,21,22)/t19-/m0/s1	315.497	QXUKVIGEIGRVAI-IBGZPJMESA-N				lincs	LSM-27704;	;formula	C20H33N3
chebi:81462				dTDP-4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose		InChI=1S/C16H27N3O12P2/c1-8-6-19(16(22)18-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(17)9(2)28-14/h6,9-14,20H,3-5,7,17H2,1-2H3,(H,23,24)(H,25,26)(H,18,21,22)/t9-,10+,11+,12-,13-,14-/m1/s1	C16H27N3O12P2	[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(O[C@H]3O[C@@H]([C@H](CC3)N)C)(=O)O)(=O)O)[C@H](C1)O	QBCDCCNQCPTNSU-GSZZWUTPSA-N	515.347	dTDP-[(2R,5S,6R)-5-aminotetrahydro-6-methyl-2H-pyran-2-yl] ester	dTDP-4-amino-2,3,4,6-tetradeoxy-D-glucose				pmid	18345667;	;kegg	C18033;	;metacyc	CPD-13383;	;formula	C16H27N3O12P2;	;reaxys	15876904
chebi:27865		chebi:24120	chebi:5184		fucosterol		fucosterin	24E-ethylidene-cholest-5-en-3beta-ol	(24E)-24-n-propylidenecholesterol	trans-24-ethylidenecholesterol	(3beta,24E)-stigmasta-5,24(28)-dien-3-ol	OSELKOCHBMDKEJ-JUGJNGJRSA-N	(24E)-stigmasta-5,24(28)-dien-3beta-ol	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1	(E)-stigmasta-5,24(28)-dien-3beta-ol	Fucosterol	(3beta,24E)-stigmasta-5,24(28)-dien-ol	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\\C(C(C)C)=C/C	C29H48O	412.69082		chebi:35348		kegg	C08817;	;formula	C29H48O;	;lipid_maps_instance	LMST01040146;	;cas	17605-67-3;	;pmid	14560919;	;knapsack	C00003653
chebi:101689				(2S,3S,3aR,9bR)-7-(1-cyclopentenyl)-1-ethyl-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CCN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CCCC4)[C@@H]([C@H]1C(=O)NCC5=CC(=CC=C5)OC)CO	InChI=1S/C27H33N3O4/c1-3-29-24-21(15-30-23(24)12-11-20(27(30)33)18-8-4-5-9-18)22(16-31)25(29)26(32)28-14-17-7-6-10-19(13-17)34-2/h6-8,10-13,21-22,24-25,31H,3-5,9,14-16H2,1-2H3,(H,28,32)/t21-,22-,24+,25-/m0/s1	463.570	C27H33N3O4	NBNQALGKJVWNKP-HFOXQMJASA-N		chebi:22475		lincs	LSM-13052;	;formula	C27H33N3O4
chebi:30130				oxidoaluminate(1-)		AlO(-)	AlO-	oxidoaluminate(1-)	[AlO](-)	42.98094	[O-][Al]	aluminum oxide anion	CFOAGJJIFDBIGW-UHFFFAOYSA-N	InChI=1S/Al.O/q;-1	AlO				cas	12758-12-2;	;gmelin	130138;	;formula	AlO
chebi:125621				LSM-37175		CCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@](CCCC=CCCC[C@@](C(=O)N1)(C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCNC(=O)C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC(C)C)CC(C)C	InChI=1S/C88H157N29O21/c1-15-17-28-57-72(127)112-61(44-48(5)6)76(131)113-62(45-49(7)8)78(133)116-87(13,36-22-20-18-19-21-23-37-88(14,82(138)114-57)117-79(134)67(50(9)16-2)115-74(129)56(31-26-40-101-85(94)95)106-70(125)54(29-24-38-99-83(90)91)105-65(120)35-42-98-53(12)118)81(137)104-52(11)68(123)103-51(10)69(124)110-63(46-64(89)119)77(132)107-55(30-25-39-100-84(92)93)71(126)111-60(43-47(3)4)75(130)108-58(33-34-66(121)122)73(128)109-59(80(135)136)32-27-41-102-86(96)97/h18-19,47-52,54-63,67H,15-17,20-46H2,1-14H3,(H2,89,119)(H,98,118)(H,103,123)(H,104,137)(H,105,120)(H,106,125)(H,107,132)(H,108,130)(H,109,128)(H,110,124)(H,111,126)(H,112,127)(H,113,131)(H,114,138)(H,115,129)(H,116,133)(H,117,134)(H,121,122)(H,135,136)(H4,90,91,99)(H4,92,93,100)(H4,94,95,101)(H4,96,97,102)/t50-,51-,52-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,67-,87+,88+/m0/s1	UKQJJDPQNQGHEW-JLLTUTCESA-N	C88H157N29O21	1957.373		chebi:15841		lincs	LSM-37175;	;formula	C88H157N29O21
chebi:75489				5-O-cis-caffeoylquinic acid		354.30870	CWVRJTMFETXNAD-XYXZIBEBSA-N	5-O-(Z)-caffeoylquinic acid	O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C/c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O	cis-5-O-caffeoylquinic acid	cis-chlorogenic acid	C16H18O9	InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2-/t11-,12-,14-,16+/m1/s1	(1S,3R,4R,5R)-3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylic acid		chebi:36087	chebi:36123		hmdb	HMDB29278;	;reaxys	9588915;	;formula	C16H18O9
chebi:43005				HEDAMYCIN		C41H52N2O11	(2S,3S,4S,6R)-6-{8-[(2R,4R,5S,6R)-4-(dimethylammonio)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-2-[(2S,2'R,3R,3'S)-3,3'-dimethyl-2,2'-bioxir-3-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-7,12-dihydro-4H-naphtho[2,3-h]chromen-10-yl}-3-hydroxy-N,N,2,4-tetramethyltetrahydro-2H-pyran-4-aminium (non-preferred name)	[H]Oc1c2C(=O)c3c(c([H])c(c4c3oc(c([H])c4=O)[C@@]3(O[C@@]3([H])[C@]3([H])O[C@@]3([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=O)c2c(c([H])c1[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](C([H])([H])[H])(C1([H])[H])[N+]([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C1([H])[H])[N+]([H])(C([H])([H])[H])C([H])([H])[H]	748.85846	RZOFHOWMWMTHDX-KCOMYAKUSA-P	InChI=1S/C41H50N2O11/c1-16-11-22-30(37-28(16)24(44)14-27(53-37)41(6)39(54-41)36-18(3)52-36)35(48)31-29(34(22)47)20(25-13-23(42(7)8)32(45)17(2)50-25)12-21(33(31)46)26-15-40(5,43(9)10)38(49)19(4)51-26/h11-12,14,17-19,23,25-26,32,36,38-39,45-46,49H,13,15H2,1-10H3/p+2/t17-,18+,19+,23-,25-,26-,32-,36-,38-,39+,40+,41+/m1/s1	HEDAMYCIN		chebi:22580		cas	11048-97-8;	;pdbechem	HEH;	;kegg	C15759;	;formula	C41H52N2O11
chebi:32529				histidinate(1-)		NC(Cc1c[nH]cn1)C([O-])=O	2-amino-3-(1H-imidazol-4-yl)propanoate	InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p-1	154.14660	histidinate(1-)	HNDVDQJCIGZPNO-UHFFFAOYSA-M	hydrogen histidinate	histidine anion	C6H8N3O2		chebi:33558		beilstein	3959092;	;gmelin	364417;	;formula	C6H8N3O2
chebi:75624				palmitoleyl oleate		CCCCCCCC\\C=C/CCCCCCCC(=O)OCCCCCCCC\\C=C/CCCCCC	504.87080	1-O-(9Z)-hexadecenyl (9Z)-octadecenoate	XGLAPGGDOHJURU-KXYOHKLBSA-N	InChI=1S/C34H64O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16-17,19H,3-13,15,18,20-33H2,1-2H3/b16-14-,19-17-	C34H64O2	WE(16:1(9Z)/18:1(9Z))	(9Z)-hexadec-9-en-1-yl (9Z)-octadec-9-enoate		chebi:10036		reaxys	2015480;	;formula	C34H64O2;	;lipid_maps_instance	LMFA07010128
chebi:73997				GDP-N-acetyl-alpha-D-perosamine(2-)		C18H26N6O15P2	guanosine 5'-[3-(4-acetamido-4,6-dideoxy-alpha-D-mannopyranose) diphosphate]	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	GDP-4-acetamido-4,6-dideoxy-alpha-D-mannose(2-)	GDP-N-acetyl-alpha-D-perosamine	628.37780	InChI=1S/C18H28N6O15P2/c1-5-8(21-6(2)25)11(27)13(29)17(36-5)38-41(33,34)39-40(31,32)35-3-7-10(26)12(28)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)30/h4-5,7-8,10-13,16-17,26-29H,3H2,1-2H3,(H,21,25)(H,31,32)(H,33,34)(H3,19,22,23,30)/p-2/t5-,7-,8-,10-,11+,12-,13+,16-,17-/m1/s1	QYYLCPNKZRMSFL-XEDXKBCUSA-L				pmid	18201574;	;formula	C18H26N6O15P2
chebi:50426				disulfanediylbis(phosphonic acid)		disulfanediylbis(phosphonic acid)	OP(O)(=O)SSP(O)(O)=O	226.10768	H4O6P2S2	InChI=1S/H4O6P2S2/c1-7(2,3)9-10-8(4,5)6/h(H2,1,2,3)(H2,4,5,6)	QKBSYAOOLDJWIB-UHFFFAOYSA-N				gmelin	185142;	;formula	H4O6P2S2
chebi:64499				shamixanthone		(1R,2S)-1,11-dihydroxy-5-methyl-8-(3-methylbut-2-en-1-yl)-2-(prop-1-en-2-yl)-2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one	CC(C)=CCc1ccc(O)c2c1oc1cc(C)c3OC[C@@H]([C@@H](O)c3c1c2=O)C(C)=C	MXGMZMKTWCNKRS-OPAMFIHVSA-N	InChI=1S/C25H26O5/c1-12(2)6-7-15-8-9-17(26)19-23(28)20-18(30-25(15)19)10-14(5)24-21(20)22(27)16(11-29-24)13(3)4/h6,8-10,16,22,26-27H,3,7,11H2,1-2,4-5H3/t16-,22-/m1/s1	C25H26O5	406.47090		chebi:3992		pmid	18959164	21351751	19627125	17277172;	;formula	C25H26O5;	;reaxys	1442631
chebi:73264				1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate		CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC	InChI=1S/C33H65O8P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-20-17-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H2,36,37,38)/t31-/m1/s1	PA(16:0/14:0)	GLOXZZHEZYKXNV-WJOKGBTCSA-N	620.83820	C33H65O8P	(2R)-3-(phosphonooxy)-2-(tetradecanoyloxy)propyl hexadecanoate	2-myristoyl-1-palmitoyl-sn-glycero-3-phosphate	1-palmitoyl-2-myristoyl-sn-glycero-3-phosphate		chebi:87691	chebi:64873		formula	C33H65O8P;	;lipid_maps_instance	LMGP10010976
chebi:96408				N-[[(2S,3S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		571.687	C29H37N3O7S	BLVPPUGYXWKWFY-ISJBWFOZSA-N	InChI=1S/C29H37N3O7S/c1-20-17-32(21(2)19-33)28(34)25-15-22(11-14-29(35)12-5-6-13-29)16-30-27(25)39-26(20)18-31(3)40(36,37)24-9-7-23(38-4)8-10-24/h7-10,15-16,20-21,26,33,35H,5-6,12-13,17-19H2,1-4H3/t20-,21-,26+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO		chebi:35358		lincs	LSM-7787;	;formula	C29H37N3O7S
chebi:22798		chebi:10400		beta-D-glucoside		beta-D-glucoside	beta-D-glucosides		chebi:35436		formula	
chebi:62551				beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer		beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide	N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	C71H122N3O42R	beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer	N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	1689.72330	beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	blood group antigen B-II	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O		chebi:24121	chebi:36644		pmid	7649187;	;formula	C71H122N3O42R
chebi:30674				ferrocenecarboxylic acid		carboxyferrocene	C11H10FeO2	ferrocene carboxylic acid	OC(=O)C12C3C4C5C1[Fe]23451234C5C1C2C3C45	230.04090	InChI=1S/C6H5O2.C5H5.Fe/c7-6(8)5-3-1-2-4-5;1-2-4-5-3-1;/h1-4H,(H,7,8);1-5H;	ferrocenecarboxylic acid	VUJLGCHOGQEAED-UHFFFAOYSA-N				cas	1271-42-7;	;gmelin	29055;	;formula	C11H10FeO2
chebi:78797				henicosanoate		CKDDRHZIAZRDBW-UHFFFAOYSA-M	325.54960	CCCCCCCCCCCCCCCCCCCCC([O-])=O	InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)/p-1	henicosanoate	C21H41O2		chebi:58954	chebi:57560	chebi:78893		reaxys	3670885;	;formula	C21H41O2
chebi:128591				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		InChI=1S/C20H32N4O4/c1-12(2)22-20(27)23-16-8-6-7-15-18(16)28-17(9-21-5)13(3)10-24(19(15)26)14(4)11-25/h6-8,12-14,17,21,25H,9-11H2,1-5H3,(H2,22,23,27)/t13-,14-,17-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@H]1CNC)[C@@H](C)CO	392.493	C20H32N4O4	IJNNGEYJEFGHTL-ZQIUZPCESA-N		chebi:35618		lincs	LSM-40145;	;formula	C20H32N4O4
chebi:46234		chebi:39438	chebi:46231		ubiquinone-1		250.29032	coenzyme Q1	2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)-1,4-benzoquinone	ubiquinone Q1	COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O	2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione	SOECUQMRSRVZQQ-UHFFFAOYSA-N	CoQ1	coenzyme Q5	2,3-dimethoxy-5-methyl-6-(3-methyl-2-butenyl)-2,5-cyclohexadiene-1,4-dione	2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)benzo-1,4-quinone	InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3	UBIQUINONE-1	C14H18O4		chebi:16389		cas	727-81-1;	;pdbechem	UQ1;	;formula	250.29032	C14H18O4;	;beilstein	1883774;	;drugbank	DB08689;	;pmid	16499885
chebi:102864				1-(2,5-difluorophenyl)-3-[(2R,3R,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]urea		C24H27F2N3O4	459.487	InChI=1S/C24H27F2N3O4/c25-17-5-7-19(26)21(11-17)28-24(32)27-20-8-6-18(33-22(20)14-30)12-23(31)29-10-9-15-3-1-2-4-16(15)13-29/h1-5,7,11,18,20,22,30H,6,8-10,12-14H2,(H2,27,28,32)/t18-,20-,22+/m1/s1	C1C[C@H]([C@@H](O[C@H]1CC(=O)N2CCC3=CC=CC=C3C2)CO)NC(=O)NC4=C(C=CC(=C4)F)F	BOSRLBMZBBTOKS-UZKOGDIHSA-N				lincs	LSM-14210;	;formula	C24H27F2N3O4
chebi:121925				N-(4-acetylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide		C17H18N2O3	QUIANYHQAVDUQC-UHFFFAOYSA-N	CC(=O)C1=CC=C(C=C1)NC(=O)C2=NOC3=C2CCCCC3	InChI=1S/C17H18N2O3/c1-11(20)12-7-9-13(10-8-12)18-17(21)16-14-5-3-2-4-6-15(14)22-19-16/h7-10H,2-6H2,1H3,(H,18,21)	298.337				lincs	LSM-33368;	;formula	C17H18N2O3
chebi:99740				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-2-methoxyacetamide		BHRCWANBCSKYFS-IHRRRGAJSA-N	InChI=1S/C16H26N2O5/c1-22-11-15(20)17-13-6-5-12(23-14(13)10-19)9-16(21)18-7-3-2-4-8-18/h5-6,12-14,19H,2-4,7-11H2,1H3,(H,17,20)/t12-,13-,14-/m0/s1	326.389	C16H26N2O5	COCC(=O)N[C@H]1C=C[C@H](O[C@H]1CO)CC(=O)N2CCCCC2				lincs	LSM-11119;	;formula	C16H26N2O5
chebi:82364				Oil Orange SS		BQFCCCIRTOLPEF-VHEBQXMUSA-N	C17H14N2O	262.30590	InChI=1S/C17H14N2O/c1-12-6-2-5-9-15(12)18-19-17-14-8-4-3-7-13(14)10-11-16(17)20/h2-11,20H,1H3/b19-18+	Cc1ccccc1\\N=N\\c1c(O)ccc2ccccc12				cas	2646-17-5;	;kegg	C19287;	;formula	C17H14N2O
chebi:69429				cordysinin E		C14H14N2O2	InChI=1S/C14H14N2O2/c17-8-9(18)7-13-14-11(5-6-15-13)10-3-1-2-4-12(10)16-14/h1-6,9,16-18H,7-8H2/t9-/m1/s1	OYZWACRLCWKSSL-SECBINFHSA-N	OC[C@H](O)Cc1nccc2c3ccccc3[nH]c12	(2R)-3-(9H-beta-carbolin-1-yl)propane-1,2-diol	242.27320				pmid	21848266;	;formula	C14H14N2O2;	;reaxys	21902662
chebi:102750				(2R,3R,3aS,9bS)-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-2-[oxo(1-piperidinyl)methyl]-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1-carboxamide		C27H33FN4O4	CCCNC(=O)N1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC=C(C=C4)F)[C@H]([C@@H]1C(=O)N5CCCCC5)CO	496.575	VKYOLVDQZLNZRC-CJTFWIGWSA-N	InChI=1S/C27H33FN4O4/c1-2-12-29-27(36)32-23-20(21(16-33)24(32)26(35)30-13-4-3-5-14-30)15-31-22(23)11-10-19(25(31)34)17-6-8-18(28)9-7-17/h6-11,20-21,23-24,33H,2-5,12-16H2,1H3,(H,29,36)/t20-,21-,23+,24-/m1/s1				lincs	LSM-14096;	;formula	C27H33FN4O4
chebi:103736				1-[[(2S,3R)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		536.587	InChI=1S/C27H35F3N4O4/c1-17-14-34(18(2)16-35)25(36)13-19-12-22(32(3)4)10-11-23(19)38-24(17)15-33(5)26(37)31-21-8-6-20(7-9-21)27(28,29)30/h6-12,17-18,24,35H,13-16H2,1-5H3,(H,31,37)/t17-,18-,24-/m1/s1	C27H35F3N4O4	HTAOZDWNFXTPJO-QZTZHPFYSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO				lincs	LSM-15080;	;formula	C27H35F3N4O4
chebi:58284				2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate		[H]C(=CC(=O)c1ccccc1)C=C(O)C([O-])=O	RDRDHXDYMGUCKE-UHFFFAOYSA-M	217.19750	2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate	InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/p-1	C12H9O4		chebi:35975		formula	C12H9O4
chebi:9047				schaftoside		InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1	6-C-beta-glucopyranosyl-8-C-alpha-arabinopyranosylapigenin	564.49210	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)cc1	apigenin 6-C-beta-D-glucopyranosyl-8-C-alpha-L-arabinopyranoside	Schaftoside	C26H28O14	8alpha-L-arabinopyranosyl-6beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-Benzopyran-4-one	MMDUKUSNQNWVET-VYUBKLCTSA-N				kegg	C10181;	;formula	C26H28O14;	;lipid_maps_instance	LMPK12110207;	;cas	51938-32-0;	;patent	CN101773584;	;pmid	21694672	23413560	14667061	23358325	21612369;	;knapsack	C00006177;	;reaxys	1416363
chebi:111447				1-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-4-pyrazolyl]methyl]-4-methoxypiperidine		C23H26FN3O2	SQQVQOVLNKJKPI-UHFFFAOYSA-N	InChI=1S/C23H26FN3O2/c1-28-21-8-6-20(7-9-21)27-16-18(15-26-12-10-22(29-2)11-13-26)23(25-27)17-4-3-5-19(24)14-17/h3-9,14,16,22H,10-13,15H2,1-2H3	COC1CCN(CC1)CC2=CN(N=C2C3=CC(=CC=C3)F)C4=CC=C(C=C4)OC	395.471				lincs	LSM-22903;	;formula	C23H26FN3O2
chebi:57652				chondroitin D-glucuronate anion		chondroitin D-glucuronate	H2O(C14H20NO11)n	chondroitin D-glucuronate polyanion				formula	H2O(C14H20NO11)n
chebi:127694				4-[(3aS,4R,9bS)-4-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile		OCTPJBYCZHYWPY-YGPDHOBYSA-N	473.589	CC1=CC=C(C=C1)S(=O)(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C5=CC=C(C=C5)C#N)N([C@H]3CO)C	C27H27N3O3S	InChI=1S/C27H27N3O3S/c1-18-3-10-22(11-4-18)34(32,33)30-14-13-23-26(17-31)29(2)25-12-9-21(15-24(25)27(23)30)20-7-5-19(16-28)6-8-20/h3-12,15,23,26-27,31H,13-14,17H2,1-2H3/t23-,26-,27-/m0/s1				lincs	LSM-39251;	;formula	C27H27N3O3S
chebi:106727				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-phenylmethanesulfonamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4	InChI=1S/C30H38N4O5S/c1-22-17-34(18-25-11-8-14-31-16-25)23(2)20-39-28-13-12-26(15-27(28)30(35)33(3)19-29(22)38-4)32-40(36,37)21-24-9-6-5-7-10-24/h5-16,22-23,29,32H,17-21H2,1-4H3/t22-,23-,29-/m1/s1	LUADIBMUAAENJU-VDWGHMIBSA-N	C30H38N4O5S	566.714		chebi:24995		lincs	LSM-18083;	;formula	C30H38N4O5S
chebi:90103				(2S,4S)-rose oxide		(2S,4S)-(+)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran	154.250	C1CO[C@@](C[C@H]1C)(C=C(C)C)[H]	trans-(2S,4S)-(+)-rose oxide	CZCBTSFUTPZVKJ-VHSXEESVSA-N	trans-(+)-rose oxide	C10H18O	(+)-trans-rose oxide	(2S,4S)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran	(+)-(2S,4S)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran	InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10+/m0/s1		chebi:90075		cas	5258-10-6;	;reaxys	1281400;	;formula	C10H18O
chebi:106426				2,2,2-trifluoro-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		BYLLLMVPWHFWDU-SPYBWZPUSA-N	563.556	InChI=1S/C22H31F6N3O5S/c1-14-10-31(8-7-21(23,24)25)15(2)12-36-18-9-16(29-37(33,34)13-22(26,27)28)5-6-17(18)20(32)30(3)11-19(14)35-4/h5-6,9,14-15,19,29H,7-8,10-13H2,1-4H3/t14-,15-,19-/m1/s1	C22H31F6N3O5S	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F		chebi:24995		lincs	LSM-17785;	;formula	C22H31F6N3O5S
chebi:116780				2-(3,5-dimethylphenoxy)-N-[3-[5-(2-furanyl)-1,3,4-oxadiazol-2-yl]phenyl]acetamide		389.405	InChI=1S/C22H19N3O4/c1-14-9-15(2)11-18(10-14)28-13-20(26)23-17-6-3-5-16(12-17)21-24-25-22(29-21)19-7-4-8-27-19/h3-12H,13H2,1-2H3,(H,23,26)	CC1=CC(=CC(=C1)OCC(=O)NC2=CC=CC(=C2)C3=NN=C(O3)C4=CC=CO4)C	C22H19N3O4	BMUWSFTUTHJQBY-UHFFFAOYSA-N		chebi:13248		lincs	LSM-28232;	;formula	C22H19N3O4
chebi:97302				LSM-8681		InChI=1S/C37H46N4O4/c1-25-21-41(26(2)23-42)37(44)35-34(30-18-12-13-19-31(30)40(35)6)29-17-11-10-16-28(29)24-45-33(25)22-39(5)36(43)32(38(3)4)20-27-14-8-7-9-15-27/h7-19,25-26,32-33,42H,20-24H2,1-6H3/t25-,26-,32-,33+/m0/s1	C37H46N4O4	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@H](CC4=CC=CC=C4)N(C)C)C5=CC=CC=C5N2C)[C@@H](C)CO	UJZHWGMAKJZUOC-GIFYEKKPSA-N	610.787				lincs	LSM-8681;	;formula	C37H46N4O4
chebi:62686				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp		HZUOSHNDAQUEQC-SKOACJTOSA-N	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	alpha-Fuc-(1->2)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	Fuca1-2Galb1-3GalNAcb1-4(Neu5Aca2-3)Galb1-4Glcb	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucose	Fucalpha1-2Galbeta1-3GalNAcbeta1-4(Neu5Acalpha2-3)Galbeta1-4Glcbeta	InChI=1S/C43H72N2O33/c1-10-21(55)25(59)29(63)39(68-10)76-36-26(60)23(57)15(6-47)71-41(36)75-33-20(45-12(3)52)38(70-16(7-48)24(33)58)74-32-18(9-50)72-40(73-31-17(8-49)69-37(65)28(62)27(31)61)30(64)35(32)78-43(42(66)67)4-13(53)19(44-11(2)51)34(77-43)22(56)14(54)5-46/h10,13-41,46-50,53-65H,4-9H2,1-3H3,(H,44,51)(H,45,52)(H,66,67)/t10-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26-,27+,28+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38-,39-,40-,41-,43-/m0/s1	1145.02540	C43H72N2O33				pmid	19695255	19443021	25568069;	;formula	C43H72N2O33
chebi:18304		chebi:23567	chebi:14104	chebi:14103	chebi:4340		deamido-NAD(+)		Deamido-NAD	Deamino-NAD+	Deamido-NAD+	InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1	adenosine 5'-{3-[1-(3-carboxypyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}	SENPVEZBRZQVST-HISDBWNOSA-O	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O	665.41804	C21H27N6O15P2		chebi:37584		drugbank	DB04099;	;pdbechem	NXX;	;kegg	C00857;	;formula	C21H27N6O15P2
chebi:31002				octacosanoate		montanate	C28H55O2	octaeicosanoate	n-octacosanoate	423.736	UTOPWMOLSKOLTQ-UHFFFAOYSA-M	octacosanoate	1-octacosanoate	InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)/p-1	C(CCCCCCCCCCCCCCCC)CCCCCCCCCCC([O-])=O	CH3-[CH2]26-COO(-)		chebi:78130	chebi:58954	chebi:58950		pmid	15513825;	;formula	C28H55O2
chebi:95136				10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid		CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O	456.701	WCGUUGGRBIKTOS-UHFFFAOYSA-N	InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)	C30H48O3				lincs	LSM-6404;	;formula	C30H48O3
chebi:66830				orbiculin I		1beta-acetoxy-2beta,6alpha,9alpha-tri(3-furoyloxy)-dihydro-beta-agarofuran	InChI=1S/C32H34O12/c1-17-12-23(41-27(34)19-6-9-37-14-19)26(40-18(2)33)31(5)24(42-28(35)20-7-10-38-15-20)13-22-25(32(17,31)44-30(22,3)4)43-29(36)21-8-11-39-16-21/h6-11,14-17,22-26H,12-13H2,1-5H3/t17-,22-,23+,24+,25-,26+,31-,32-/m1/s1	TUOQDKWZMVPMKF-FWBAFIGCSA-N	(3R,5S,5aR,6R,7S,9R,9aS,10R)-6-(acetyloxy)-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine-5,7,10-triyl trifuran-3-carboxylate	[H][C@]12C[C@H](OC(=O)c3ccoc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(=O)c1ccoc1	C32H34O12	610.60520		chebi:47622	chebi:37407		pmid	11809076;	;formula	C32H34O12;	;reaxys	9103566
chebi:35041				UDP-N-acetyl-D-galactosaminuronic acid		C17H25N3O18P2	DZOGQXKQLXAPND-ALERELDYSA-N	621.338	InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8-,9-,10-,11-,12-,13+,14-,16-/m1/s1	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O	UDP-N-acetyl-D-galactosaminuronic acid				kegg	C13952;	;formula	C17H25N3O18P2
chebi:83918				N-(2-hydroxypentacosenoyl)-(3-O-sulfo-D-galactosyl)sphingosine(1-)		2-OH-C25:1 galactosylceramide sulfate	3-O-sulfo-D-galactosyl-N-(2-hydroxypentacosenoyl)sphing-4-enine(1-)	N-(2-hydroxy-pentacosenoyl)-(3-O-sulfo-D-galactosyl)-sphing-4-enine	919.3193	C49H92NO12S	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC(=O)C(O)[*]		chebi:83875		formula	C49H92NO12S
chebi:37487				quinizarin		quinizarin	240.21092	1,4-dihydroxyanthracene-9,10-dione	1,4-Dihydroxyanthrachinon	1,4-dihydroxy-9,10-anthraquinone	Oc1ccc(O)c2C(=O)c3ccccc3C(=O)c12	InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H	C14H8O4	1,4-dihydroxyanthraquinone	GUEIZVNYDFNHJU-UHFFFAOYSA-N	1,4-dihydroxyanthra-9,10-quinone	Chinizarin	quinizarine		chebi:37484		wikipedia	1\,4-Dihydroxyanthraquinone;	;cas	81-64-1;	;gmelin	5759;	;formula	C14H8O4;	;beilstein	1914036;	;pmid	25956560	26695300	1650428	26178874	24434150;	;reaxys	1914036
chebi:53419				poly(1,3-cyclopentylene vinylene)		(C7H10)n	poly[cyclopentane-1,3-diylethene-1,2-diyl]	poly(norbornene)				beilstein	9473041;	;formula	(C7H10)n
chebi:71580				c-GMP-AMP		2-amino-9-[(2R,3R,3aS,7aR,9R,10R,10aS,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one	cyclic GMP-AMP	InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-10(31)12-6(40-18)1-38-45(36,37)43-13-7(2-39-44(34,35)42-12)41-19(11(13)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c(N)ncnc12	674.41130	RFCBNSCSPXMEBK-INFSMZHSSA-N	3',5'-cyclic GMP-AMP	C20H24N10O13P2	c[G(3',5')pA(3',5')p]				reaxys	10410345;	;formula	C20H24N10O13P2;	;pmid	23258412	23910378
chebi:115073				6-tert-butyl-3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine		XJRBAZDZCXFLBD-UHFFFAOYSA-N	CC(C)(C)C1=NN2C(=NN=C2SC1)C3CCCCC3	C14H22N4S	278.418	InChI=1S/C14H22N4S/c1-14(2,3)11-9-19-13-16-15-12(18(13)17-11)10-7-5-4-6-8-10/h10H,4-9H2,1-3H3		chebi:35683		lincs	LSM-26535;	;formula	C14H22N4S
chebi:51473				prop-1-ynyllithium		prop-1-yn-1-yllithium	InChI=1S/C3H3.Li/c1-3-2;/h1H3;	C3H3Li	45.99692	[Li]C#CC	WRQSAQPASDQAJV-UHFFFAOYSA-N	1-propynyllithium		chebi:51464		beilstein	3587240;	;cas	4529-04-8;	;gmelin	1509;	;formula	C3H3Li
chebi:3612				chlordiazepoxide hydrochloride		DMLFJMQTNDSRFU-UHFFFAOYSA-N	chlordiazepoxide monohydrochloride	Psichial	336.21532	Librium	Ansiacal	Reliberan	C16H14ClN3O.HCl	Benzodiapin	Balance	Lentotran	Seren Vita	A-Poxide	Equibral	Viansin	Labican	C16H15Cl2N3O	Cebrum	7-chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-amine 4-oxide hydrochloride	InChI=1S/C16H14ClN3O.ClH/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15;/h2-9H,10H2,1H3,(H,18,19);1H	Elenium	Cl.CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N(=O)C1				beilstein	3639552;	;cas	438-41-5;	;kegg	D00693;	;formula	C16H14ClN3O.HCl	C16H15Cl2N3O;	;drugbank	DB00475
chebi:122411				N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,5R,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide		C22H25FN2O7S	NHCHTYGGSDNPNS-BLIXFSHQSA-N	InChI=1S/C22H25FN2O7S/c23-15-2-1-3-17(9-15)33(28,29)25-18-6-5-16(32-21(18)12-26)10-22(27)24-11-14-4-7-19-20(8-14)31-13-30-19/h1-4,7-9,16,18,21,25-26H,5-6,10-13H2,(H,24,27)/t16-,18-,21+/m1/s1	480.508	C1C[C@H]([C@@H](O[C@H]1CC(=O)NCC2=CC3=C(C=C2)OCO3)CO)NS(=O)(=O)C4=CC=CC(=C4)F				lincs	LSM-33854;	;formula	C22H25FN2O7S
chebi:68205				N,N'-((1Z,3Z)-1,4-bis(4-methoxyphenyl)buta-1,3-diene-2,3-diyl)diformamide		C20H20N2O4	InChI=1S/C20H20N2O4/c1-25-17-7-3-15(4-8-17)11-19(21-13-23)20(22-14-24)12-16-5-9-18(26-2)10-6-16/h3-14H,1-2H3,(H,21,23)(H,22,24)/b19-11-,20-12-	ZRAIRHSUKMHHQT-YZLQMOBTSA-N	COc1ccc(cc1)\\C=C(NC=O)\\C(NC=O)=C\\c1ccc(OC)cc1	352.38380				pmid	21667925;	;formula	C20H20N2O4
chebi:69617				Guangomide A		CC(C)C[C@@H]1OC(=O)[C@H](C)NC(=O)[C@@H](OC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O)C(C)(C)O	spicellamide B	InChI=1S/C31H46N4O9/c1-17(2)15-23-28(39)35(9)22(16-21-13-11-10-12-14-21)25(36)32-18(3)27(38)34(8)20(5)30(41)44-24(31(6,7)42)26(37)33-19(4)29(40)43-23/h10-14,17-20,22-24,42H,15-16H2,1-9H3,(H,32,36)(H,33,37)/t18-,19+,20+,22-,23+,24-/m1/s1	618.71830	HLYUQLKTDIGSLM-SSVGBVEASA-N	C31H46N4O9		chebi:35213		pmid	21978324;	;formula	C31H46N4O9
chebi:120939				1,3-dimethyl-2,4-dioxo-N-(4-propan-2-ylphenyl)-5-pyrimidinesulfonamide		InChI=1S/C15H19N3O4S/c1-10(2)11-5-7-12(8-6-11)16-23(21,22)13-9-17(3)15(20)18(4)14(13)19/h5-10,16H,1-4H3	PBGMONRFPQNYDY-UHFFFAOYSA-N	CC(C)C1=CC=C(C=C1)NS(=O)(=O)C2=CN(C(=O)N(C2=O)C)C	C15H19N3O4S	337.396		chebi:35358		lincs	LSM-32382;	;formula	C15H19N3O4S
chebi:57523				dolichyl D-mannosyl phosphate(1-)		C26H46O9P(C5H8)n	alpha-{4-[hydroxy(D-mannopyranosyloxy)phosphinatooxy]-2-methylbutyl}-omega-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]poly[(2Z)-2-methylbut-2-ene-1,4-diyl]	dolichyl D-mannosyl phosphate anion	601.72880	dolichyl D-mannosyl phosphate				formula	C26H46O9P(C5H8)n
chebi:64527				alpha-D-galactosyl-(1->2)-beta-D-galactose		C12H22O11	OC[C@H]1O[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O	Gala1-2Galb	alpha-D-Galp-(1->2)-beta-D-Galp	Galalpha1-2Galbeta	HIWPGCMGAMJNRG-WSWWMNSNSA-N	InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12-/m1/s1	alpha-D-Gal-(1->2)-beta-D-Gal	342.29650	alpha-D-galactopyranosyl-(1->2)-beta-D-galactopyranose	2-O-alpha-D-galactopyranosyl-beta-D-galactopyranose		chebi:59432		reaxys	4845052;	;formula	C12H22O11;	;pmid	12626386	19443021	25568069
chebi:120014				2-(3,4-dimethylanilino)-5-[(1-methyl-3-indolyl)methylidene]-4-thiazolone		JZEFBZMLAJEBMC-UHFFFAOYSA-N	361.462	CC1=C(C=C(C=C1)NC2=NC(=O)C(=CC3=CN(C4=CC=CC=C43)C)S2)C	InChI=1S/C21H19N3OS/c1-13-8-9-16(10-14(13)2)22-21-23-20(25)19(26-21)11-15-12-24(3)18-7-5-4-6-17(15)18/h4-12H,1-3H3,(H,22,23,25)	C21H19N3OS				lincs	LSM-31457;	;formula	C21H19N3OS
chebi:90911				rolapitant hydrochloride hydrate		(5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-2-oxo-8-phenyl-1,7-diazaspiro[4.5]decan-7-ium chloride--water (1/1)	InChI=1S/C25H26F6N2O2.ClH.H2O/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22;;/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34);1H;1H2/t16-,22-,23-;;/m1../s1	Rolapitant HCl	554.954	rolapitant monohydrochloride monohydrate	VARUBI	Sch 619734	GZQWMYVDLCUBQX-WVZIYJGPSA-N	C25H29ClF6N2O3	C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2(NC[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C.O.Cl	(5S,8S)-8-(((1R)-1-(3,5-bis(Trifluoromethyl)phenyl)ethoxy)methyl)-8-phenyl-1,7-diazaspiro(4.5)decan-2-one monohydrochloride monohydrate	Rolapitant hydrochloride	(5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one hydrochloride--water (1/1)	SCH619734	rolapitant.HCl.H2O				cas	914462-92-3;	;kegg	D08988;	;reaxys	15570190;	;formula	C25H29ClF6N2O3;	;pmid	26535019	26467681
chebi:85126				5,6,7,8-tetramethoxy-3',4'-methylenedioxyisoflavone		386.35210	C20H18O8	COc1c(OC)c(OC)c2c(occ(-c3ccc4OCOc4c3)c2=O)c1OC	3-(1,3-benzodioxol-5-yl)-5,6,7,8-tetramethoxy-4H-chromen-4-one	InChI=1S/C20H18O8/c1-22-16-14-15(21)11(10-5-6-12-13(7-10)28-9-27-12)8-26-17(14)19(24-3)20(25-4)18(16)23-2/h5-8H,9H2,1-4H3	HWBCSFORKNCICS-UHFFFAOYSA-N		chebi:38756		reaxys	1409351;	;formula	C20H18O8
chebi:108940				3-[[4-(4-fluorophenyl)-1-piperazinyl]sulfonyl]benzoic acid [2-(methylamino)-2-oxoethyl] ester		C20H22FN3O5S	InChI=1S/C20H22FN3O5S/c1-22-19(25)14-29-20(26)15-3-2-4-18(13-15)30(27,28)24-11-9-23(10-12-24)17-7-5-16(21)6-8-17/h2-8,13H,9-12,14H2,1H3,(H,22,25)	435.471	CNC(=O)COC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCN(CC2)C3=CC=C(C=C3)F	HBZVCEFRKZBHTJ-UHFFFAOYSA-N				lincs	LSM-20338;	;formula	C20H22FN3O5S
chebi:55514				laminaritriose		InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16?,17+,18+/m1/s1	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	DBTMGCOVALSLOR-OGEYSLCJSA-N	beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-D-Glc	beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-D-glucopyranose	beta-D-glucosyl-(1->3)-beta-D-glucosyl-(1->3)-D-glucose	beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-D-Glcp	504.43710	C18H32O16				beilstein	1443471;	;kegg	G01042;	;reaxys	1443471;	;formula	C18H32O16
chebi:93479				N-[3-(1,3-benzoxazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide		C19H21N3O2S	InChI=1S/C19H21N3O2S/c1-11(2)22-9-8-13-16(10-22)25-19(20-12(3)23)17(13)18-21-14-6-4-5-7-15(14)24-18/h4-7,11H,8-10H2,1-3H3,(H,20,23)	CC(C)N1CCC2=C(C1)SC(=C2C3=NC4=CC=CC=C4O3)NC(=O)C	355.456	RGLVQNVGGWMTAJ-UHFFFAOYSA-N				lincs	LSM-3895;	;formula	C19H21N3O2S
chebi:127862				(6R,7S,8S)-4-[cyclohexyl(oxo)methyl]-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		JWWKORKURDWWBL-ARNLJNQMSA-N	436.519	InChI=1S/C26H29FN2O3/c27-21-9-5-4-8-20(21)17-10-12-18(13-11-17)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)19-6-2-1-3-7-19/h4-5,8-13,19,22-23,25,30H,1-3,6-7,14-16H2/t22-,23+,25-/m0/s1	C1CCC(CC1)C(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=CC=C5F	C26H29FN2O3				lincs	LSM-39418;	;formula	C26H29FN2O3
chebi:131801				1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol		C16H17NO2	1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol	255.312	C1CNCC(C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3	InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2	JUDKOGFHZYMDMF-UHFFFAOYSA-N				formula	C16H17NO2
chebi:92885				[2-hydroxy-4-(4-morpholinyl)phenyl]-phenylmethanone		C17H17NO3	FALILNHGILFDLC-UHFFFAOYSA-N	InChI=1S/C17H17NO3/c19-16-12-14(18-8-10-21-11-9-18)6-7-15(16)17(20)13-4-2-1-3-5-13/h1-7,12,19H,8-11H2	C1COCCN1C2=CC(=C(C=C2)C(=O)C3=CC=CC=C3)O	283.322		chebi:22726		lincs	LSM-3124;	;formula	C17H17NO3
chebi:94062				3-amino-4-[[(4-aminophenyl)-oxomethyl]amino]benzoic acid		InChI=1S/C14H13N3O3/c15-10-4-1-8(2-5-10)13(18)17-12-6-3-9(14(19)20)7-11(12)16/h1-7H,15-16H2,(H,17,18)(H,19,20)	C14H13N3O3	AFVUASODBNYGAO-UHFFFAOYSA-N	C1=CC(=CC=C1C(=O)NC2=C(C=C(C=C2)C(=O)O)N)N	271.272		chebi:22702		lincs	LSM-4664;	;formula	C14H13N3O3
chebi:96979				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C29H39N5O4/c1-22-16-34(23(2)20-35)29(36)10-7-15-33-18-25(30-31-33)21-37-28(22)19-32(3)17-24-11-13-27(14-12-24)38-26-8-5-4-6-9-26/h4-6,8-9,11-14,18,22-23,28,35H,7,10,15-17,19-21H2,1-3H3/t22-,23-,28-/m0/s1	C29H39N5O4	521.652	WVGLRASGSLBUCZ-LXWOLXCRSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)N=N2)[C@@H](C)CO		chebi:35618		lincs	LSM-8358;	;formula	C29H39N5O4
chebi:100260				1-[(2R,3R)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]urea		C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC	PIYRLUCWZXVSBU-JLHGSKIFSA-N	InChI=1S/C23H31ClFN3O5S/c1-16(13-28(17(2)15-29)23(30)26-21-8-6-5-7-20(21)25)22(33-4)14-27(3)34(31,32)19-11-9-18(24)10-12-19/h5-12,16-17,22,29H,13-15H2,1-4H3,(H,26,30)/t16-,17+,22+/m1/s1	C23H31ClFN3O5S	516.028		chebi:35358		lincs	LSM-11635;	;formula	C23H31ClFN3O5S
chebi:68089				Grandilodine C		InChI=1S/C21H20N2O5/c1-27-18(26)23-15-5-3-2-4-13(15)21-10-11-22-16(24)6-7-19(22)8-9-20(21,23)14(12-19)17(25)28-21/h2-7,14H,8-12H2,1H3/t14-,19+,20+,21+/m0/s1	C21H20N2O5	STACHDUHGOCYFP-RKTMXUFFSA-N	[H][C@@]12C[C@@]34CC[C@@]11N(C(=O)OC)c5ccccc5[C@@]1(CCN3C(=O)C=C4)OC2=O	Methyl (1R,9R,12R,21R)-15,20-dioxo-19-oxa-8,16-diazahexacyclo[10.6.4.0[1,9].0[2,7].0[9,21].0[12,16]]docosa-2,4,6,13-tetraene-8-carboxylate	380.39390		chebi:46867		pmid	21428274;	;formula	C21H20N2O5
chebi:95892				N-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide		519.699	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)C(=O)C3CCCCC3)[C@@H](C)CO	InChI=1S/C27H41N3O5S/c1-20-17-30(21(2)19-31)36(33,34)26-14-13-22(10-9-15-28(3)4)16-24(26)35-25(20)18-29(5)27(32)23-11-7-6-8-12-23/h13-14,16,20-21,23,25,31H,6-8,11-12,15,17-19H2,1-5H3/t20-,21+,25-/m1/s1	C27H41N3O5S	UDLZIJJYMLYVSF-TYBLODHISA-N		chebi:35618		lincs	LSM-7271;	;formula	C27H41N3O5S
chebi:108135				1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl]-1-butanone		CCCC(=O)N1CCCC(C1)C2=NC(=NO2)C3=CC(=CC=C3)OC	329.394	AZXOIXAUZOELAK-UHFFFAOYSA-N	InChI=1S/C18H23N3O3/c1-3-6-16(22)21-10-5-8-14(12-21)18-19-17(20-24-18)13-7-4-9-15(11-13)23-2/h4,7,9,11,14H,3,5-6,8,10,12H2,1-2H3	C18H23N3O3				lincs	LSM-19512;	;formula	C18H23N3O3
chebi:1894				4-Methylaminobutanal		101.147	4-Methylaminobutanal	InChI=1S/C5H11NO/c1-6-4-2-3-5-7/h5-6H,2-4H2,1H3	CNCCCC=O	C5H11NO	PJZBKCVVFPTFAW-UHFFFAOYSA-N		chebi:17478		kegg	C10974;	;formula	C5H11NO
chebi:72164				phosphatidylserine O-28:2(1-)		C34H63NO9P	PS O-28:2	PS(O-28:2)	660.8391	phosphatidylserine(O-28:2)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C34H63NO9P
chebi:95444				(2S)-4-[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-3-butyn-2-ol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@H](C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	562.722	C32H38N2O5S	AXBJPSYRCLUHNL-QNBZCSHPSA-N	InChI=1S/C32H38N2O5S/c1-23-19-34(24(2)22-35)40(37,38)32-17-14-26(11-10-25(3)36)18-30(32)39-31(23)21-33(4)20-27-12-15-29(16-13-27)28-8-6-5-7-9-28/h5-9,12-18,23-25,31,35-36H,19-22H2,1-4H3/t23-,24-,25-,31+/m0/s1				lincs	LSM-6823;	;formula	C32H38N2O5S
chebi:19480				2-bromomaleylacetate		2-bromomaleylacetate	InChI=1S/C6H5BrO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/p-2/b4-1+	(2E)-2-bromo-4-oxohex-2-enedioate	C6H3BrO5	2-bromo-4-oxo-2E-hexenedioate	[O-]C(=O)CC(=O)\\C=C(\\Br)C([O-])=O	234.98902	BUEHDPHFFMWTBP-DAFODLJHSA-L		chebi:37159	chebi:36147		um-bbd_compid	c0507;	;kegg	C16249;	;formula	C6H3BrO5
chebi:18005		chebi:26007	chebi:14784	chebi:12821		keto-phenylpyruvate		2-oxo-3-phenylpropanoate	3-phenyl-2-oxopropanoate	BTNMPGBKDVTSJY-UHFFFAOYSA-M	[O-]C(=O)C(=O)Cc1ccccc1	3-(4-hydroxyphenyl)pyruvate	163.15008	InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1	C9H7O3	3-phenylpyruvate		chebi:26008	chebi:35179		beilstein	3944391;	;kegg	C00166;	;gmelin	847922;	;formula	C9H7O3;	;metacyc	PHENYL-PYRUVATE
chebi:52643				1,2-diacylglycerol 3-diphosphate		1,2-diacylglycerol 3-diphosphates	336.12700	CC(=O)OCC(COP(O)(=O)OP(O)(O)=O)OC(C)=O	C5H8O11P2R2	1,2-diacylglycerol 3-pyrophosphates	1,2-diacylglycerol 3-pyrophosphate				formula	C5H8O11P2R2
chebi:118358				2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(1-methyl-4-imidazolyl)sulfonylamino]-2-oxanyl]-N-(4-phenylphenyl)acetamide		FWLXELJMTMEYKB-FKBYEOEOSA-N	484.570	C24H28N4O5S	CN1C=C(N=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	InChI=1S/C24H28N4O5S/c1-28-14-24(25-16-28)34(31,32)27-21-12-11-20(33-22(21)15-29)13-23(30)26-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,14,16,20-22,27,29H,11-13,15H2,1H3,(H,26,30)/t20-,21-,22-/m0/s1				lincs	LSM-29807;	;formula	C24H28N4O5S
chebi:77443				1-nonene		Nonene	Nonene-(1)	JRZJOMJEPLMPRA-UHFFFAOYSA-N	CCCCCCCC=C	alpha-Nonene	n-Non-1-ene	C9H18	Nonylene	InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3	Propylene trimer	non-1-ene	126.23920		chebi:32878		cas	124-11-8;	;hmdb	HMDB31270;	;reaxys	1698439;	;formula	C9H18
chebi:69350				mitchellene B		C15H20O2	232.31810	BFNUVKSKPNBQRT-IGLSZRPSSA-N	C[C@@H]1[C@H]2CC[C@H](C)[C@@H]3CC=C4[C@H]([C@@H]1OC4=O)[C@H]23	InChI=1S/C15H20O2/c1-7-3-4-10-8(2)14-13-11(15(16)17-14)6-5-9(7)12(10)13/h6-10,12-14H,3-5H2,1-2H3/t7-,8+,9-,10+,12-,13-,14+/m0/s1	(4aS,5S,7aS,8R,8aR,8bR,8cS)-5,8-dimethyl-4,4a,5,6,7,7a,8,8a,8b,8c-decahydro-2H-acenaphtho[1,8-bc]furan-2-one		chebi:37667		pmid	21877688;	;formula	C15H20O2;	;reaxys	21902562
chebi:15678		chebi:18724	chebi:11024	chebi:366		(S)-(+)-allantoin		(S)(+)-Allantoin	NC(=O)N[C@H]1NC(=O)NC1=O	InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1	N-[(4S)-2,5-dioxoimidazolidin-4-yl]urea	(S)-Allantoin	C4H6N4O3	158.11560	POJWUDADGALRAB-SFOWXEAESA-N	(S)-allantoin		chebi:15676		pdbechem	3AL;	;kegg	C02350;	;reaxys	83513;	;formula	C4H6N4O3;	;metacyc	S-ALLANTOIN
chebi:113751				3-cyclohexyl-1-[[(2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		C26H42N4O4	474.637	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	InChI=1S/C26H42N4O4/c1-18-15-30(19(2)17-31)25(32)14-20-13-22(28(3)4)11-12-23(20)34-24(18)16-29(5)26(33)27-21-9-7-6-8-10-21/h11-13,18-19,21,24,31H,6-10,14-17H2,1-5H3,(H,27,33)/t18-,19+,24+/m1/s1	NUQLUNTVVQHOLK-IMWIBFENSA-N		chebi:23665		lincs	LSM-25183;	;formula	C26H42N4O4
chebi:98033				N-[(1R,3S,4aS,9aR)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C29H26F2N2O7/c30-17-2-4-22(31)16(7-17)12-32-27(35)11-19-10-21-20-9-18(3-6-23(20)40-28(21)26(13-34)39-19)33-29(36)15-1-5-24-25(8-15)38-14-37-24/h1-9,19,21,26,28,34H,10-14H2,(H,32,35)(H,33,36)/t19-,21-,26+,28+/m0/s1	C29H26F2N2O7	JRAPIMFHFBSUKE-BJSMQDGRSA-N	552.524	C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=C(C=CC(=C6)F)F				lincs	LSM-9412;	;formula	C29H26F2N2O7
chebi:130893				1-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C25H40N4O4	UCKREMIJSDYNRS-STSQHVNTSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3CC3)[C@@H](C)CO	InChI=1S/C25H40N4O4/c1-16(2)26-25(32)27-21-8-9-22-20(10-21)11-24(31)29(18(4)15-30)12-17(3)23(33-22)14-28(5)13-19-6-7-19/h8-10,16-19,23,30H,6-7,11-15H2,1-5H3,(H2,26,27,32)/t17-,18+,23+/m1/s1	460.610		chebi:35618		lincs	LSM-42442;	;formula	C25H40N4O4
chebi:128422				(2S)-2-[(4S,5R)-8-(1-cyclopentenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C27H35FN2O4S/c1-19-15-30(20(2)18-31)35(32,33)27-13-12-22(21-8-4-5-9-21)14-25(27)34-26(19)17-29(3)16-23-10-6-7-11-24(23)28/h6-8,10-14,19-20,26,31H,4-5,9,15-18H2,1-3H3/t19-,20-,26-/m0/s1	PQGYKYWXFAJTLI-DYLHXGEVSA-N	C27H35FN2O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)CC4=CC=CC=C4F)[C@@H](C)CO	502.643				lincs	LSM-39977;	;formula	C27H35FN2O4S
chebi:17111		chebi:20625	chebi:2121	chebi:12159	chebi:12160	chebi:45139		5-O-phosphono-alpha-D-ribofuranosyl diphosphate		5-Phosphoribosyl diphosphate	ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC ACID	phosphoribosylpyrophosphate	PRib-PP	C5H13O14P3	PQGCEDQWHSBAJP-TXICZTDVSA-N	alpha-D-ribofuranose 5-(dihydrogen phosphate) 1-(trihydrogen diphosphate)	5-O-phosphono-alpha-D-ribofuranose 1-(trihydrogen diphosphate)	5-Phosphoribosyl 1-pyrophosphate	InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1	PRPP	390.06960	5-Phospho-alpha-D-ribose 1-diphosphate	phosphoribosyl pyrophosphate	O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O		chebi:48956		cas	7540-64-9;	;pdbechem	PRP;	;kegg	C00119;	;hmdb	HMDB00280;	;formula	C5H13O14P3;	;beilstein	60403;	;drugbank	DB01632;	;reaxys	60403;	;pmid	23509005	23734909	22264286;	;knapsack	C00007296;	;metacyc	PRPP
chebi:21492				N-[(3-O-beta-glucosyl)dioxindole-3-acetyl]-L-aspartic acid		N-[3-(O-beta-glucosyl)dioxindole-3-acetyl]-L-aspartic acid		chebi:38459		formula	
chebi:95949				1-[[(4R,5S)-8-(3-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea		C29H30F2N4O5S	584.636	InChI=1S/C29H30F2N4O5S/c1-18-15-35(19(2)17-36)41(38,39)28-10-7-22(21-6-4-5-20(11-21)14-32)12-26(28)40-27(18)16-34(3)29(37)33-25-13-23(30)8-9-24(25)31/h4-13,18-19,27,36H,15-17H2,1-3H3,(H,33,37)/t18-,19-,27-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@H](C)CO	KZMWOMHQUKXWRI-DRGJWEBESA-N				lincs	LSM-7328;	;formula	C29H30F2N4O5S
chebi:131989				1-nonadecanoyl-sn-glycero-3-phosphocholine		537.711	WYIMORDZGCUBAA-AREMUKBSSA-N	lysophosphatidylcholine (19:0/0:0)	C27H56NO7P	(2R)-2-hydroxy-3-(nonadecanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	GPC(19:0)	LPC(19:0/0:0)	InChI=1S/C27H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h26,29H,5-25H2,1-4H3/t26-/m1/s1	GPC(19:0/0:0)	1-nonadecanoyl-GPC (19:0)	PC(19:0)	C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](O)COC(CCCCCCCCCCCCCCCCCC)=O	PC(19:0/0:0)	1-nonadecanoyl-GPC		chebi:58168	chebi:131988		reaxys	5659459;	;formula	C27H56NO7P;	;lipid_maps_instance	LMGP01050041
chebi:113736				1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		PKTRFCGFRBZOLH-DFIYOIEZSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO	546.681	C27H38N4O6S	InChI=1S/C27H38N4O6S/c1-17(2)28-27(34)29-21-9-12-24-23(13-21)26(33)31(20(5)16-32)14-19(4)25(37-24)15-30(6)38(35,36)22-10-7-18(3)8-11-22/h7-13,17,19-20,25,32H,14-16H2,1-6H3,(H2,28,29,34)/t19-,20+,25-/m0/s1		chebi:35358		lincs	LSM-25168;	;formula	C27H38N4O6S
chebi:36149				2-hydroxyglutarate(1-)		[H+].OC(CCC([O-])=O)C([O-])=O	C5H7O5	147.10610	hydrogen 2-hydroxypentanedioate	InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-1	HWXBTNAVRSUOJR-UHFFFAOYSA-M		chebi:35695	chebi:132941		formula	C5H7O5
chebi:36106		chebi:19725	chebi:34299	chebi:30900		2-naphthoic acid		2-Naphthalenecarboxylic acid	2-Naphthoic acid	2-naphthalenecarboxylic acid	naphthalene-2-carboxylic acid	InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)	OC(=O)c1ccc2ccccc2c1	UOBYKYZJUGYBDK-UHFFFAOYSA-N	C11H8O2	isonaphthoic acid	beta-naphthoic acid	beta-Naphthoic acid	172.18002		chebi:25483		beilstein	972039;	;kegg	C14101;	;formula	C11H8O2	172.18002;	;gmelin	185326;	;cas	93-09-4;	;pmid	19005807	19712381;	;reaxys	972039
chebi:125412				1-(3-hydroxy-4-methoxyphenyl)ethane-1,2-diol		C9H12O4	COC1=C(C=C(C=C1)C(CO)O)O	FBDKAIYPFAFJHV-UHFFFAOYSA-N	InChI=1S/C9H12O4/c1-13-9-3-2-6(4-7(9)11)8(12)5-10/h2-4,8,10-12H,5H2,1H3	184.190		chebi:51683		lincs	LSM-36898;	;formula	C9H12O4
chebi:110130				1-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-phenylurea		537.672	SOAPYNAROURGPA-UMTXDNHDSA-N	InChI=1S/C29H35N3O5S/c1-20-10-12-23(13-11-20)24-14-15-28-26(16-24)37-27(21(2)17-32(22(3)19-33)38(28,35)36)18-31(4)29(34)30-25-8-6-5-7-9-25/h5-16,21-22,27,33H,17-19H2,1-4H3,(H,30,34)/t21-,22+,27-/m1/s1	C29H35N3O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO				lincs	LSM-21557;	;formula	C29H35N3O5S
chebi:64061				CGP 78608		C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O	378.11600	InChI=1S/C11H13BrN3O5P/c1-5(21(18,19)20)13-4-6-2-7(12)3-8-9(6)15-11(17)10(16)14-8/h2-3,5,13H,4H2,1H3,(H,14,16)(H,15,17)(H2,18,19,20)/t5-/m0/s1	C11H13BrN3O5P	DPFHVUSPVHRVFL-YFKPBYRVSA-N	[(1S)-1-{[(7-bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]amino}ethyl]phosphonic acid				patent	US6117873;	;reaxys	8227979;	;formula	C11H13BrN3O5P;	;pmid	15223384	19394327	17405869
chebi:105647				4-[[2-ethoxy-4-[(1-ethyl-2,5-dioxo-4-imidazolidinylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid		InChI=1S/C25H26N2O6/c1-4-7-19-12-17(13-20-23(28)27(5-2)25(31)26-20)14-21(32-6-3)22(19)33-15-16-8-10-18(11-9-16)24(29)30/h4,8-14H,1,5-7,15H2,2-3H3,(H,26,31)(H,29,30)	450.485	C25H26N2O6	CCN1C(=O)C(=CC2=CC(=C(C(=C2)OCC)OCC3=CC=C(C=C3)C(=O)O)CC=C)NC1=O	VXCVAVSWQGYCGY-UHFFFAOYSA-N				lincs	LSM-17010;	;formula	C25H26N2O6
chebi:81494				tricaine		AI3-02743	3-Aminobenzoic acid ethyl ester	165.189	C9H11NO2	InChI=1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3	Ethyl m-aminobenzoate	m-Aminobenzoic acid, ethyl ester	metacaine	m-Ethoxycarbonylaniline	ZMCBYSBVJIMENC-UHFFFAOYSA-N	C1=C(C=CC=C1C(=O)OCC)N	3-(Ethoxycarbonyl)aniline	ethyl 3-aminobenzoate		chebi:36054		wikipedia	Tricaine_mesylate;	;pdbechem	FG7;	;kegg	C18090;	;formula	C9H11NO2;	;cas	582-33-2;	;reaxys	1101967
chebi:132391				chrysen-1-ol		InChI=1S/C18H12O/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18/h1-11,19H	chrysen-1-ol	244.288	ISHBWEUQYFEVES-UHFFFAOYSA-N	1-hydroxychrysene	C=1C=CC=C2C3=CC=C4C(=CC=CC4=C3C=CC21)O	1-chrysenol	C18H12O				cas	63019-38-5;	;pmid	12520076	25659315	20003063	25461072	23376527;	;formula	C18H12O;	;reaxys	3135600
chebi:129825				cyclohexyl-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(pyridin-4-ylmethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		InChI=1S/C29H36N4O3/c1-31-24-14-22(36-2)8-9-23(24)26-27(31)25(16-34)32(15-20-10-12-30-13-11-20)17-29(26)18-33(19-29)28(35)21-6-4-3-5-7-21/h8-14,21,25,34H,3-7,15-19H2,1-2H3/t25-/m0/s1	WMEDZRPLZKJLHD-VWLOTQADSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)C5CCCCC5)CC6=CC=NC=C6)CO	488.622	C29H36N4O3				lincs	LSM-41376;	;formula	C29H36N4O3
chebi:52427				phenethicillin		Pheneticillin	(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	NONJJLVGHLVQQM-JHXYUMNGSA-N	Pheneticillinum	C17H20N2O5S	penicillin B	6beta-(2-phenoxypropanamido)-2,2-dimethylpenam-3alpha-carboxylic acid	364.41600	phenoxypropylpenicillin	Feneticilina	InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/t9?,11-,12+,15-/m1/s1	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C(O)=O	Pheneticilline		chebi:17334		wikipedia	Pheneticillin;	;beilstein	1091754;	;lincs	LSM-15176;	;formula	C17H20N2O5S;	;cas	147-55-7;	;reaxys	1091754;	;pmid	1701026
chebi:104296				1-(3,4-dichlorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H30Cl2N4O4	509.426	LHXFIZLNBSIVPU-AYSMAOOMSA-N	InChI=1S/C24H30Cl2N4O4/c1-14-11-27-15(2)13-34-21-8-6-16(9-18(21)23(31)30(3)12-22(14)33-4)28-24(32)29-17-5-7-19(25)20(26)10-17/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15-,22+/m0/s1	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-15661;	;formula	C24H30Cl2N4O4
chebi:30434				selenium hexafluoride		LMDVZDMBPZVAIV-UHFFFAOYSA-N	F[Se](F)(F)(F)(F)F	selenium(VI) fluoride	InChI=1S/F6Se/c1-7(2,3,4,5)6	hexafluoridoselenium	192.95042	selenium hexafluoride	[SeF6]	selenium(6+) fluoride	F6Se	SeF6				cas	7783-79-1;	;gmelin	68800	936140;	;formula	F6Se;	;molbase	879
chebi:87140				3-oxochola-4,22-dien-24-oyl-CoA		C[C@H](C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C45H68N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h6,11,20,23-25,28-32,36-38,42,56-57H,7-10,12-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1	3-oxo-26,27-bisnorchola-4,22-dien-24-oyl-CoA	3-oxo-26,27-bisnorchola-4,22-dien-24-oyl-coenzyme A	3-oxochola-4,22-dien-24-oyl-coenzyme A	C45H68N7O18P3S	1120.04400	KECDKXTVBMMQTC-ABDXREKHSA-N		chebi:52135		metacyc	CPD-13697;	;formula	C45H68N7O18P3S
chebi:65645				clionastatin B		[H][C@@]12C(=O)C(Cl)=C[C@@]1(C)CCC1=C2C(=O)C=C2C=C[C@H](Cl)[C@@H](Cl)[C@]12CCl	ZNBLDVJPJJWYKW-QWJXWIJWSA-N	418.14100	InChI=1S/C19H16Cl4O2/c1-18-5-4-10-14(15(18)16(25)12(22)7-18)13(24)6-9-2-3-11(21)17(23)19(9,10)8-20/h2-3,6-7,11,15,17H,4-5,8H2,1H3/t11-,15+,17+,18+,19-/m0/s1	C19H16Cl4O2	(1beta,2alpha)-1,2,16,19-tetrachloroandrosta-3,5,8,16-tetraene-7,15-dione		chebi:61834	chebi:47789		chemspider	10480080;	;pmid	15128254;	;formula	C19H16Cl4O2;	;reaxys	9807430
chebi:101258				N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C19H31N3O5S	413.533	DDFPKKGQTCCPIA-HBUWYVDXSA-N	InChI=1S/C19H31N3O5S/c1-13-10-21(3)14(2)12-27-17-8-7-15(20-28(6,24)25)9-16(17)19(23)22(4)11-18(13)26-5/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14-,18-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-12625;	;formula	C19H31N3O5S
chebi:92006				2-(4-fluorophenyl)sulfonyl-3-[1-(3-nitrophenyl)sulfonyl-2-pyrrolyl]-2-propenenitrile		461.446	C19H12FN3O6S2	InChI=1S/C19H12FN3O6S2/c20-14-6-8-17(9-7-14)30(26,27)19(13-21)11-15-4-2-10-22(15)31(28,29)18-5-1-3-16(12-18)23(24)25/h1-12H	C1=CC(=CC(=C1)S(=O)(=O)N2C=CC=C2C=C(C#N)S(=O)(=O)C3=CC=C(C=C3)F)[N+](=O)[O-]	GUCUORSUHTZMBW-UHFFFAOYSA-N		chebi:35358		lincs	LSM-1977;	;formula	C19H12FN3O6S2
chebi:108827				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea		NMJAJKSBHFWFOJ-PONJGIIJSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CNC)[C@@H](C)CO	508.534	InChI=1S/C25H31F3N4O4/c1-15-13-32(16(2)14-33)23(34)11-17-10-20(8-9-21(17)36-22(15)12-29-3)31-24(35)30-19-6-4-18(5-7-19)25(26,27)28/h4-10,15-16,22,29,33H,11-14H2,1-3H3,(H2,30,31,35)/t15-,16-,22+/m0/s1	C25H31F3N4O4				lincs	LSM-20226;	;formula	C25H31F3N4O4
chebi:67797				austroinulin		[H][C@]12[C@H](O)[C@@H](O)[C@](C)(O)[C@@H](C\\C=C(\\C)C=C)[C@]1(C)CCCC2(C)C	InChI=1S/C20H34O3/c1-7-13(2)9-10-14-19(5)12-8-11-18(3,4)16(19)15(21)17(22)20(14,6)23/h7,9,14-17,21-23H,1,8,10-12H2,2-6H3/b13-9-/t14-,15-,16+,17+,19-,20+/m0/s1	JEZOMVOAWYLQAJ-CVYKSZLNSA-N	C20H34O3	322.48220				pmid	21319848;	;formula	C20H34O3
chebi:105665				1-cyclohexyl-3-[4-[(5-methyl-3-isoxazolyl)sulfamoyl]phenyl]urea		CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)NC3CCCCC3	InChI=1S/C17H22N4O4S/c1-12-11-16(20-25-12)21-26(23,24)15-9-7-14(8-10-15)19-17(22)18-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,20,21)(H2,18,19,22)	C17H22N4O4S	378.448	QAEQJUSQLPWAFM-UHFFFAOYSA-N		chebi:35358		lincs	LSM-17028;	;formula	C17H22N4O4S
chebi:125523				8-[(2,6-dimethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methylhydrazo]-8-oxooctanoic acid methyl ester		InChI=1S/C18H26N2O6/c1-24-15-10-13(21)11-16(25-2)14(15)12-19-20-17(22)8-6-4-5-7-9-18(23)26-3/h10-12,19H,4-9H2,1-3H3,(H,20,22)	C18H26N2O6	COC1=CC(=O)C=C(C1=CNNC(=O)CCCCCCC(=O)OC)OC	366.410	CHYBLVIDXFJISP-UHFFFAOYSA-N				lincs	LSM-37033;	;formula	C18H26N2O6
chebi:118188				N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-2-(2-pyridinyl)acetamide		InChI=1S/C22H29N3O6S/c1-30-17-5-8-19(9-6-17)32(28,29)25-20-10-7-18(31-21(20)15-26)11-13-24-22(27)14-16-4-2-3-12-23-16/h2-6,8-9,12,18,20-21,25-26H,7,10-11,13-15H2,1H3,(H,24,27)/t18-,20+,21-/m1/s1	COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)CC3=CC=CC=N3	C22H29N3O6S	463.549	AOROBJTWHRZKJU-HLAWJBBLSA-N				lincs	LSM-29637;	;formula	C22H29N3O6S
chebi:52517				1-bromoindole		MXQJQZOSVMJABL-UHFFFAOYSA-N	C8H6BrN	N-bromoindole	1-bromo-1H-indole	Brn1ccc2ccccc12	N-bromo-1H-indole	InChI=1S/C8H6BrN/c9-10-6-5-7-3-1-2-4-8(7)10/h1-6H	196.04400				beilstein	6499275;	;formula	C8H6BrN
chebi:66893				4-(6-hydroxypyridin-3-yl)-4-oxobutyrate		4-(6-hydroxypyridin-3-yl)-4-oxobutanoate	InChI=1S/C9H9NO4/c11-7(2-4-9(13)14)6-1-3-8(12)10-5-6/h1,3,5H,2,4H2,(H,10,12)(H,13,14)/p-1	OMAJIMAYOJBLJF-UHFFFAOYSA-M	Oc1ccc(cn1)C(=O)CCC([O-])=O	194.16410	C9H8NO4	6-hydroxy-3-succinoyl-pyridine		chebi:35974		metacyc	CPD-14096;	;formula	C9H8NO4;	;pmid	18203859
chebi:115844				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@H]1OC)C)C)CC5=CC=NC=C5	InChI=1S/C31H35N5O4S/c1-20-16-36(17-22-11-13-32-14-12-22)21(2)19-40-26-10-9-23(15-24(26)31(38)35(3)18-27(20)39-4)33-29(37)30-34-25-7-5-6-8-28(25)41-30/h5-15,20-21,27H,16-19H2,1-4H3,(H,33,37)/t20-,21-,27+/m0/s1	VDJCKUULTDNAAX-NOMHHCBYSA-N	573.708	C31H35N5O4S		chebi:24995		lincs	LSM-27301;	;formula	C31H35N5O4S
chebi:90409				5-hydroxymethyluridine-2'-deoxy-5'-phosphate(2-)		WEBVWKFGRVLCNS-XLPZGREQSA-L	InChI=1S/C10H15N2O9P/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(21-8)4-20-22(17,18)19/h2,6-8,13-14H,1,3-4H2,(H,11,15,16)(H2,17,18,19)/p-2/t6-,7+,8+/m0/s1	C10H13N2O9P	336.192	N1([C@@H]2O[C@H](COP([O-])([O-])=O)[C@H](C2)O)C(NC(=O)C(=C1)CO)=O	5-hydroxymethyl-dUMP				formula	C10H13N2O9P
chebi:73395				Ala-Tyr		C12H16N2O4	L-alanyl-L-tyrosine	C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O	252.26640	L-Ala-L-Tyr	AY	ALZVPLKYDKJKQU-XVKPBYJWSA-N	InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1	A-Y		chebi:46761		cas	3061-88-9;	;hmdb	HMDB28699;	;reaxys	2749323;	;formula	C12H16N2O4
chebi:81127				(4S,5S)-(+)-Germacrone 4,5-epoxide		C15H22O2	InChI=1S/C15H22O2/c1-10(2)12-9-14-15(4,17-14)7-5-6-11(3)8-13(12)16/h6,14H,5,7-9H2,1-4H3/b11-6-/t14-,15-/m0/s1	234.33400	DWGVRYKQVZGSIB-ZRDDCUNGSA-N	CC(C)=C1C[C@@H]2O[C@@]2(C)CC\\C=C(C)/CC1=O				kegg	C17489;	;formula	C15H22O2
chebi:72721				phosphatidylethanolamine 20:4/18:1		[H][C@@](COC([*])=O)(COP(O)(=O)OCCN)OC([*])=O	PE 20:4/18:1	766.039202	PE(20:4/18:1)	C43H76NO8P	phosphatidylethanolamine(20:4/18:1)		chebi:64674		pmid	23078175;	;formula	C43H76NO8P
chebi:32166				sulfisomidine		4-Sulfanilamido-2,6-dimethylpyrimidine	YZMCKZRAOLZXAZ-UHFFFAOYSA-N	2,6-Dimethyl-4-sulfanilamidopyrimidine	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1	(p-Aminobenzolsulfonyl)-4-amino-2,6-dimethylpyrimidine	6-(4-Aminobenzenesulfonamido)-2,4-dimethylpyrimidine	6-(p-Aminobenzenesulfonamido)-2,4-dimethylpyrimidine	sulfaisodimidinum	2,4-Dimethyl-6-sulfanilamidopyrimidine	Sulphasomidine	6-Sulfanilamido-2,4-dimethylpyrimidine	4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide	Sulfisomidine	solfisomidina	Sulfasomidine	278.33000	6-(p-Aminobenzenesulfonyl)amino-2,4-dimethylpyrimidine	InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)	Sulfaisodimidine	C12H14N4O2S	(p-Aminobenzolsulfonyl)-4-amino-2,6-dimethylpyrimidin	4-Sulfa-2,6-dimethylpyrimidine	N(1)-(2,6-Dimethyl-4-pyrimidinyl)sulfanilamide		chebi:35358	chebi:87228		cas	515-64-0;	;kegg	D01526;	;formula	C12H14N4O2S;	;beilstein	261305;	;patent	US2386852	US2351333	US2429184	FR886009;	;pmid	24727175	11431418	13316533	621636	6483571	7051761
chebi:41499				4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine		328.35032	4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine	InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)	[H]N([H])c1nc(c(s1)-c1nc(nc([H])c1[H])N([H])c1c([H])c([H])c([H])c(c1[H])[N+]([O-])=O)C([H])([H])[H]	[4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-NITRO-PHENYL)-AMINE	C14H12N6O2S	DYTKVFHLKPDNRW-UHFFFAOYSA-N				pdbechem	CK7;	;formula	C14H12N6O2S
chebi:94022				(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxo-1-benzopyran-3-yl)-3,4-dihydro-2H-pyran-6-carboxylic acid prop-2-enyl ester		C26H24O7	C=CCOC(=O)C1=C[C@@H](C[C@@H](O1)OCC2=CC=C(C=C2)CO)C3=COC4=CC=CC=C4C3=O	InChI=1S/C26H24O7/c1-2-11-30-26(29)23-12-19(21-16-31-22-6-4-3-5-20(22)25(21)28)13-24(33-23)32-15-18-9-7-17(14-27)8-10-18/h2-10,12,16,19,24,27H,1,11,13-15H2/t19-,24+/m0/s1	WPSQOGFIDYKBAN-YADARESESA-N	448.466				lincs	LSM-4614;	;formula	C26H24O7
chebi:48606				fluoren-9-ylmethyl hydrogen carbonate		C15H12O3	InChI=1S/C15H12O3/c16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2,(H,16,17)	FGIVSGPRGVABAB-UHFFFAOYSA-N	[H]C1(COC(O)=O)c2ccccc2-c2ccccc12	9H-fluoren-9-ylmethyl hydrogen carbonate	240.25398		chebi:46722		beilstein	9769076;	;formula	C15H12O3
chebi:79379				YIIKGLFWDPAC		P34166[24-35]	L-tyrosyl-L-isoleucyl-L-isoleucyl-L-lysylglycyl-L-leucyl-L-phenylalanyl-L-tryptophyl-L-alpha-aspartyl-L-prolyl-L-alanyl-L-cysteine	Tyr-Ile-Ile-Lys-Gly-Leu-Phe-Trp-Asp-Pro-Ala-Cys	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(O)=O	InChI=1S/C70H100N14O16S/c1-8-39(5)58(83-68(97)59(40(6)9-2)82-61(90)47(72)31-43-24-26-45(85)27-25-43)67(96)77-49(22-15-16-28-71)62(91)74-36-56(86)76-50(30-38(3)4)63(92)78-51(32-42-18-11-10-12-19-42)64(93)79-52(33-44-35-73-48-21-14-13-20-46(44)48)65(94)80-53(34-57(87)88)69(98)84-29-17-23-55(84)66(95)75-41(7)60(89)81-54(37-101)70(99)100/h10-14,18-21,24-27,35,38-41,47,49-55,58-59,73,85,101H,8-9,15-17,22-23,28-34,36-37,71-72H2,1-7H3,(H,74,91)(H,75,95)(H,76,86)(H,77,96)(H,78,92)(H,79,93)(H,80,94)(H,81,89)(H,82,90)(H,83,97)(H,87,88)(H,99,100)/t39-,40-,41-,47-,49-,50-,51-,52-,53-,54-,55-,58-,59-/m0/s1	L-Tyr-L-Ile-L-Ile-L-Lys-Gly-L-Leu-L-Phe-L-Trp-L-Asp-L-Pro-L-Ala-L-Cys	1425.69200	DAMHYQXGGSDTJL-PDZOUMBWSA-N	C70H100N14O16S		chebi:15841		formula	C70H100N14O16S
chebi:128002				(2R)-2-[(4S,5R)-8-(1-cyclopentenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)CC4=CC=CC=C4F)[C@H](C)CO	PQGYKYWXFAJTLI-UNVFRBQDSA-N	C27H35FN2O4S	502.643	InChI=1S/C27H35FN2O4S/c1-19-15-30(20(2)18-31)35(32,33)27-13-12-22(21-8-4-5-9-21)14-25(27)34-26(19)17-29(3)16-23-10-6-7-11-24(23)28/h6-8,10-14,19-20,26,31H,4-5,9,15-18H2,1-3H3/t19-,20+,26-/m0/s1				lincs	LSM-39558;	;formula	C27H35FN2O4S
chebi:60903				N-(4-aminobenzoyl)-L-glutamate		p-aminobenzoyl-glutamate	N-(4-aminobenzoyl)-L-glutamate	4-aminobenzoyl-glutamate	para-aminobenzoyl-glutamate	GADGMZDHLQLZRI-VIFPVBQESA-L	N-(4-aminobenzoyl)-L-glutamic acid(2-)	(2S)-2-[(4-aminobenzoyl)amino]pentanedioate	Nc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O	InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/p-2/t9-/m0/s1	C12H12N2O5	264.23410		chebi:28965		reaxys	8504215;	;formula	C12H12N2O5
chebi:71185				methyl 3-cyano-2-phenylpropanoate		methyl 3-cyano-2-phenylpropanoate	methyl 3-cyano-2-phenylpropionate	COC(=O)C(CC#N)c1ccccc1	3-cyano-2-phenylpropanoic acid methyl ester	189.21050	InChI=1S/C11H11NO2/c1-14-11(13)10(7-8-12)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3	POZIFRPMDFGLIW-UHFFFAOYSA-N	3-cyano-2-phenylpropionic acid methyl ester	beta-(carbomethoxy)-beta-phenylpropionitrile	C11H11NO2		chebi:18379	chebi:25248		reaxys	6200817;	;formula	C11H11NO2
chebi:89940				PC(P-18:1(11Z)/16:0)		(2-{[2-(hexadecanoyloxy)-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(34:1)	Phosphatidylcholine(18:1n7/16:0)	GPCho(18:1/16:0)	PC(34:1)	Phosphatidylcholine(34:1)	Lecithin	Phosphatidylcholine(18:1/16:0)	C42H82NO7P	PC(18:1/16:0)	InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h16,18,34,37,41H,6-15,17,19-33,35-36,38-40H2,1-5H3/b18-16-,37-34-	GPCho(18:1w7/16:0)	744.078	PC(18:1n7/16:0)	MBRHHFWRXQYYAN-RTVLTNFHSA-N	1-(1-Enyl-vaccenoyl)-2-palmitoyl-sn-glycero-3-phosphocholine	C(C(CO/C=C\\CCCCCCCC/C=C\\CCCCCC)OC(CCCCCCCCCCCCCCC)=O)OP([O-])(=O)OCC[N+](C)(C)C	PC(18:1w7/16:0)	GPCho(18:1n7/16:0)	PC aa C34:1	Phosphatidylcholine(18:1w7/16:0)		chebi:36313		hmdb	HMDB11272;	;pmid	24023812;	;formula	C42H82NO7P
chebi:129568				[(8R,9R,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C28H36N2O4S/c1-21(2)8-6-9-22-12-14-23(15-13-22)28-26-19-29(16-4-5-17-30(26)27(28)20-31)35(32,33)25-11-7-10-24(18-25)34-3/h7,10-15,18,21,26-28,31H,4-5,8,16-17,19-20H2,1-3H3/t26-,27-,28+/m0/s1	C28H36N2O4S	496.664	WJFNNSWULALGOK-HZFUHODCSA-N	CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=CC(=C4)OC				lincs	LSM-41119;	;formula	C28H36N2O4S
chebi:34772				Gallopamil		COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC	InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3	XQLWNAFCTODIRK-UHFFFAOYSA-N	Gallopamil	484.629	C28H40N2O5				cas	16662-47-8;	;lincs	LSM-21596;	;kegg	C13764	D08009;	;formula	C28H40N2O5
chebi:37875				acyl sulfate		acyl sulfates		chebi:25704		formula	
chebi:88149				(S)-4-hydroxy-1-pyrroline-2-carboxylic acid		C5H7NO3	InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/t3-/m0/s1	(3S)-3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylic acid	N1=C(C[C@@H](C1)O)C(O)=O	129.114	AOMLMYXPXUTBQH-VKHMYHEASA-N		chebi:16352		reaxys	471743;	;formula	C5H7NO3
chebi:51193				histamine phosphate		Histamine phosphate (1:2)	ZHIBQGJKHVBLJJ-UHFFFAOYSA-N	4-(2-Aminoethyl)imidazole di-acid phosphate	Histamine diphosphate	2H3PO4.C5H9N3	Histamine dihydrogen phosphate	InChI=1S/C5H9N3.2H3O4P/c6-2-1-5-3-7-4-8-5;2*1-5(2,3)4/h3-4H,1-2,6H2,(H,7,8);2*(H3,1,2,3,4)	Histamine acid phosphate	OP(O)(O)=O.OP(O)(O)=O.NCCc1c[nH]cn1	307.13554	2-(1H-imidazol-4-yl)ethanamine bis(phosphate)	Histamine biphosphate	4-(2-Aminoethyl)imidazole bis(dihydrogen phosphate)				beilstein	3744619;	;kegg	D04445;	;formula	2H3PO4.C5H9N3;	;cas	51-74-1;	;drugbank	DB00667;	;reaxys	3744619
chebi:61546				3-[2-(phenylsulfonyloxy)ethyl]-5,5-dimethyldihydro-2(3H)-furanone		YRWFQIZZZNFANG-UHFFFAOYSA-N	3-[2-(phenylsulfonyloxy)ethyl]-5,5-dimethylbutyrolactone	CC1(C)CC(CCOS(=O)(=O)c2ccccc2)C(=O)O1	2-(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)ethyl benzenesulfonate	InChI=1S/C14H18O5S/c1-14(2)10-11(13(15)19-14)8-9-18-20(16,17)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3	C14H18O5S	298.35500		chebi:83352	chebi:22950		pmid	8075360;	;formula	C14H18O5S
chebi:115367				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		DJUMVAZPGRPTOB-WHSLLNHNSA-N	460.592	InChI=1S/C23H32N4O4S/c1-15-11-27(13-22-24-8-9-32-22)16(2)14-31-20-7-6-18(25-17(3)28)10-19(20)23(29)26(4)12-21(15)30-5/h6-10,15-16,21H,11-14H2,1-5H3,(H,25,28)/t15-,16-,21-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=NC=CS3	C23H32N4O4S		chebi:24995		lincs	LSM-26824;	;formula	C23H32N4O4S
chebi:116176				1-(1,3-benzothiazol-2-yl)-3-phenylurea		269.323	LDFWEBWORFXBQN-UHFFFAOYSA-N	InChI=1S/C14H11N3OS/c18-13(15-10-6-2-1-3-7-10)17-14-16-11-8-4-5-9-12(11)19-14/h1-9H,(H2,15,16,17,18)	C1=CC=C(C=C1)NC(=O)NC2=NC3=CC=CC=C3S2	C14H11N3OS				lincs	LSM-27632;	;formula	C14H11N3OS
chebi:58648		chebi:71473		N(4)-\{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc\}-Asn zwitterion		CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH3+])C([O-])=O	2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-N-[(3S)-3-azaniumyl-3-carboxylatopropanoyl]-2-deoxy-beta-D-glucopyranosylamine	N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine	UPORYLBXQJDYFC-XOEKKIKJSA-N	C54H90N6O38	N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine zwitterion	InChI=1S/C54H90N6O38/c1-13(67)56-26-37(79)42(22(10-65)87-47(26)60-25(71)5-17(55)48(84)85)94-51-29(59-16(4)70)38(80)43(23(11-66)92-51)95-52-41(83)44(96-54-46(40(82)33(75)21(9-64)91-54)98-50-28(58-15(3)69)36(78)31(73)19(7-62)89-50)34(76)24(93-52)12-86-53-45(39(81)32(74)20(8-63)90-53)97-49-27(57-14(2)68)35(77)30(72)18(6-61)88-49/h17-24,26-47,49-54,61-66,72-83H,5-12,55H2,1-4H3,(H,56,67)(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,84,85)/t17-,18+,19+,20+,21+,22+,23+,24+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41-,42+,43+,44-,45-,46-,47+,49-,50-,51-,52-,53-,54+/m0/s1	1431.30980				formula	C54H90N6O38	1431.30980
chebi:105731				N-(2,6-dimethoxyphenyl)-2-(3-methyl-4-oxo-1-phthalazinyl)acetamide		FZWRTZXNJDXKLV-UHFFFAOYSA-N	CN1C(=O)C2=CC=CC=C2C(=N1)CC(=O)NC3=C(C=CC=C3OC)OC	C19H19N3O4	353.373	InChI=1S/C19H19N3O4/c1-22-19(24)13-8-5-4-7-12(13)14(21-22)11-17(23)20-18-15(25-2)9-6-10-16(18)26-3/h4-10H,11H2,1-3H3,(H,20,23)				lincs	LSM-17093;	;formula	C19H19N3O4
chebi:4635				Dipeptide (Xaa-Pro)		N[C@@H]([*])C(=O)N1CCC[C@H]1C(O)=O	171.174	Dipeptide (Xaa-Pro)	C7H11N2O3R				kegg	C02830;	;formula	C7H11N2O3R
chebi:99281				2-[(1S,3S,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		C29H28FN3O7	549.548	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	QUTKLMAKSFRFCA-NOXYHNFTSA-N	InChI=1S/C29H28FN3O7/c30-21-3-1-2-4-22(21)33-29(36)32-17-6-8-23-19(10-17)20-11-18(39-26(14-34)28(20)40-23)12-27(35)31-13-16-5-7-24-25(9-16)38-15-37-24/h1-10,18,20,26,28,34H,11-15H2,(H,31,35)(H2,32,33,36)/t18-,20-,26-,28+/m0/s1				lincs	LSM-10660;	;formula	C29H28FN3O7
chebi:34145				12(R)-HPETE		InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1	C20H32O4	336.46568	(5Z,8Z,10E,12R,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid	(5Z,8Z,10E,14Z)-(12R)-12-Hydroperoxyicosa-5,8,10,14-tetraenoic acid	12(R)-HPETE	(5Z,8Z,10E,14Z)-(12R)-12-Hydroperoxyeicosa-5,8,10,14-tetraenoic acid	CCCCC\\C=C/C[C@@H](OO)\\C=C\\C=C/C\\C=C/CCCC(O)=O	ZIOZYRSDNLNNNJ-ZYBDYUKJSA-N		chebi:24644		kegg	C14812;	;formula	C20H32O4;	;lipid_maps_instance	LMFA03060070
chebi:73900				6-hydroxysphing-4E-enine		InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16(21)13-14-18(22)17(19)15-20/h13-14,16-18,20-22H,2-12,15,19H2,1H3/b14-13+/t16?,17-,18+/m0/s1	LUZYTSCABOWJAC-HLJNGVMWSA-N	C18H37NO3	CCCCCCCCCCCCC(O)\\C=C\\[C@@H](O)[C@@H](N)CO	315.49130	(2S,3R,4E)-2-aminooctadec-4-ene-1,3,6-triol		chebi:22478		formula	C18H37NO3;	;lipid_maps_instance	LMSP01080003
chebi:28267		chebi:9866	chebi:27196		undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-glutaminyl-L-lysyl-D-alanyl-D-alanine		C94H157N9O25P2	Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutaminyl-L-lysyl-D-alanyl-D-alanine	undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-glutaminyl-L-lysyl-D-alanyl-D-alanine		chebi:27194		kegg	C05890;	;formula	C94H157N9O25P2
chebi:76982				sn-2,3-dicaprilin		ZQBULZYTDGUSSK-QGZVFWFLSA-N	2,3-dioctanoyl-sn-glycerol	sn-2,3-dioctanoylglycerol	DG(0:0/8:0/8:0)	C19H36O5	344.487	(2R)-3-hydroxypropane-1,2-diyl dioctanoate	sn-2,3-dioctanoin	OC[C@](COC(CCCCCCC)=O)(OC(=O)CCCCCCC)[H]	2,3-dioctanoylglycerol	sn-2,3-dicapryloylglycerol	sn-2,3-octanoyl-diglyceride	InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3/t17-/m1/s1	2,3-dicapryloyl-sn-glycerol		chebi:75524	chebi:88066		reaxys	7858077;	;formula	C19H36O5
chebi:15482		chebi:11809	chebi:20039	chebi:1520		3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl-CoA		C31H46N7O20P3S	3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA	3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	961.71940	COc1ccc(cc1O)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-17(39)16-4-5-19(53-3)18(40)10-16)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,17,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t17?,20-,24-,25-,26+,30-/m1/s1	3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA	QSLKARMQBYYEDQ-SOHGBHMBSA-N		chebi:62618		kegg	C07302;	;formula	C31H46N7O20P3S
chebi:121659				2-(3-ethoxypropylamino)-8-methyl-5-oxo-N-(2-oxolanylmethyl)-3-dipyrido[1,2-pyrimidinecarboxamide		CCOCCCNC1=C(C=C2C(=N1)N=C3C=CC(=CN3C2=O)C)C(=O)NCC4CCCO4	439.508	FHOSXOVQPWXXSG-UHFFFAOYSA-N	InChI=1S/C23H29N5O4/c1-3-31-10-5-9-24-20-17(22(29)25-13-16-6-4-11-32-16)12-18-21(27-20)26-19-8-7-15(2)14-28(19)23(18)30/h7-8,12,14,16H,3-6,9-11,13H2,1-2H3,(H,24,27)(H,25,29)	C23H29N5O4				lincs	LSM-33102;	;formula	C23H29N5O4
chebi:110748				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC3=CC=CC=C3	InChI=1S/C27H37N3O4/c1-19-16-30(14-13-22-9-7-6-8-10-22)20(2)18-34-25-12-11-23(28-21(3)31)15-24(25)27(32)29(4)17-26(19)33-5/h6-12,15,19-20,26H,13-14,16-18H2,1-5H3,(H,28,31)/t19-,20+,26+/m0/s1	ZQKSOPNYGIRHEN-OUDXUNEISA-N	467.601	C27H37N3O4		chebi:24995		lincs	LSM-22192;	;formula	C27H37N3O4
chebi:129504				[(1S,2aR,8bR)-4-(3-methylphenyl)sulfonyl-2-(4-oxanylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		C24H30N2O4S	CC1=CC(=CC=C1)S(=O)(=O)N2C[C@H]3[C@H]([C@H](N3CC4CCOCC4)CO)C5=CC=CC=C52	YBPZQQJGQWVWGL-RBZQAINGSA-N	InChI=1S/C24H30N2O4S/c1-17-5-4-6-19(13-17)31(28,29)26-15-22-24(20-7-2-3-8-21(20)26)23(16-27)25(22)14-18-9-11-30-12-10-18/h2-8,13,18,22-24,27H,9-12,14-16H2,1H3/t22-,23+,24+/m0/s1	442.573				lincs	LSM-41055;	;formula	C24H30N2O4S
chebi:96856				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)C)N=N2)[C@H](C)CO	C24H37N5O3	443.583	InChI=1S/C24H37N5O3/c1-18-7-9-21(10-8-18)13-27(4)15-23-19(2)12-29(20(3)16-30)24(31)6-5-11-28-14-22(17-32-23)25-26-28/h7-10,14,19-20,23,30H,5-6,11-13,15-17H2,1-4H3/t19-,20-,23-/m1/s1	XSAFYGBYABXFOO-TXTKFYIRSA-N		chebi:24995		lincs	LSM-8235;	;formula	C24H37N5O3
chebi:107202				LSM-18556		RXPRRQLKFXBCSJ-UHFFFAOYSA-N	354.444	InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3	C21H26N2O3	CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)(C(=O)OC)O				lincs	LSM-18556;	;formula	C21H26N2O3
chebi:85617				2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-3-carboxylic acid		InChI=1S/C10H8N2O4/c13-8-5-3-1-2-4-6(5)11-9(14)7(12-8)10(15)16/h1-4,7H,(H,11,14)(H,12,13)(H,15,16)	3-carboxy-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine	OC(=O)C1NC(=O)c2ccccc2NC1=O	kalra3	KZLVPXXVKVLMCG-UHFFFAOYSA-N	2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-3-carboxylic acid	220.18150	C10H8N2O4		chebi:24995	chebi:25384		formula	C10H8N2O4
chebi:65090				1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol		627.680	1-stearoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol	C28H52O13PR	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)*)(=O)O)O		chebi:16749		formula	C28H52O13PR
chebi:118598				3-chloro-N-[(2S,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		InChI=1S/C16H25ClN2O6S2/c1-2-26(21,22)18-9-8-13-6-7-15(16(11-20)25-13)19-27(23,24)14-5-3-4-12(17)10-14/h3-5,10,13,15-16,18-20H,2,6-9,11H2,1H3/t13-,15+,16+/m0/s1	PCAWZXQDZTWTAN-NUEKZKHPSA-N	440.965	CCS(=O)(=O)NCC[C@@H]1CC[C@H]([C@H](O1)CO)NS(=O)(=O)C2=CC(=CC=C2)Cl	C16H25ClN2O6S2				lincs	LSM-30047;	;formula	C16H25ClN2O6S2
chebi:34948				Rifamycin S		CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C2=O)c2C(=O)C=C(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=O)c2c(O)c3C	InChI=1S/C37H45NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,41-43H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1	C37H45NO12	695.754	Rifamycin S	BTVYFIMKUHNOBZ-ODRIEIDWSA-N				cas	13553-79-2;	;kegg	C14540;	;formula	C37H45NO12
chebi:86818				lignin cw compound-295		CC(C(C=1C=CC(=C(C1)OC)OC)=O)OC(C)=O	C13H16O5	InChI=1S/C13H16O5/c1-8(18-9(2)14)13(15)10-5-6-11(16-3)12(7-10)17-4/h5-8H,1-4H3	CNUDSFJAGRLLCN-UHFFFAOYSA-N	252.09977361199998		chebi:76224		formula	C13H16O5
chebi:106666				N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C25H35N3O5S/c1-17-7-10-21(11-8-17)34(30,31)26-20-9-12-23-22(13-20)25(29)28(5)15-24(32-6)18(2)14-27(4)19(3)16-33-23/h7-13,18-19,24,26H,14-16H2,1-6H3/t18-,19-,24+/m1/s1	VNWCVAVKLIIMGX-IECBHUPTSA-N	489.630	C25H35N3O5S		chebi:24995		lincs	LSM-18024;	;formula	C25H35N3O5S
chebi:75263				1-acyl-2-octanoyl-sn-glycero-3-phosphoethanolamine zwitterion		CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[NH3+]	1-acyl-2-octanoyl-sn-glycero-3-phosphoethanolamine	C14H27NO8PR	1-acyl-2-octanoyl-sn-phosphatidylethanolamine zwitterion		chebi:64612	chebi:87657		formula	C14H27NO8PR
chebi:38136		chebi:18892	chebi:34051		8-methylnaphthalene-1,2-diol		Cc1cccc2ccc(O)c(O)c12	174.19590	KYYXBLAPBDWXFX-UHFFFAOYSA-N	8-methylnaphthalene-1,2-diol	C11H10O2	InChI=1S/C11H10O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,12-13H,1H3				um-bbd_compid	c0715;	;kegg	C14084;	;formula	C11H10O2
chebi:92117				6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methyl-4-thiazolyl)methyl]-4-quinazolinamine		InChI=1S/C21H18N4O2S/c1-13-24-16(10-28-13)9-25(2)21-17-7-14(3-5-18(17)22-11-23-21)15-4-6-19-20(8-15)27-12-26-19/h3-8,10-11H,9,12H2,1-2H3	PMDAVRLCSZSLRH-UHFFFAOYSA-N	C21H18N4O2S	CC1=NC(=CS1)CN(C)C2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5	390.460				lincs	LSM-2118;	;formula	C21H18N4O2S
chebi:99543				N-[(3-fluorophenyl)methyl]-2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]-2-oxanyl]acetamide		466.525	ZNMNRMGCWQWZTD-NSHGMRRFSA-N	C22H27FN2O6S	COC1=CC=CC=C1S(=O)(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=CC=C3)F	InChI=1S/C22H27FN2O6S/c1-30-19-7-2-3-8-21(19)32(28,29)25-18-10-9-17(31-20(18)14-26)12-22(27)24-13-15-5-4-6-16(23)11-15/h2-8,11,17-18,20,25-26H,9-10,12-14H2,1H3,(H,24,27)/t17-,18+,20-/m0/s1				lincs	LSM-10922;	;formula	C22H27FN2O6S
chebi:37938				glycolate ester		glycolate esters		chebi:33308		
chebi:73269		chebi:73449		N-hexacosanoylisoglobotriaosyl ceramide		JMENXJYBCQFIRK-KRJDXUSZSA-N	InChI=1S/C62H117NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-50(68)63-45(46(67)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)44-76-60-56(74)54(72)58(49(43-66)79-60)80-62-57(75)59(52(70)48(42-65)78-62)81-61-55(73)53(71)51(69)47(41-64)77-61/h37,39,45-49,51-62,64-67,69-75H,3-36,38,40-44H2,1-2H3,(H,63,68)/b39-37+/t45-,46+,47+,48+,49+,51-,52-,53-,54+,55+,56+,57+,58+,59-,60+,61+,62-/m0/s1	C62H117NO18	1164.58830	iGb3	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-(hexacosanoyl)sphingosine	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide	isoglobotrihexosylceramide		chebi:52570		pmid	21810611	21666690	16494472;	;formula	C62H117NO18	1164.58830;	;reaxys	10327819
chebi:74663				(11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoyl-CoA(4-)		QKZQPYCWWGFPSM-NXZKYKDTSA-J	C47H70N7O18P3S	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-oxo-(11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA(4-)	3-oxo-(11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA	InChI=1S/C47H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,33-34,36,40-42,46,58-59H,4,7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1	1146.08100	3-oxo-C26:5(omega-3)-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11Z,14Z,17Z,20Z,23Z)-3-oxohexacosa-11,14,17,20,23-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	(11Z,14Z,17Z,20Z,23Z)-3-ketohexacosapentaenoyl-CoA(4-)	3-keto-(11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA(4-)		chebi:57347		formula	C47H70N7O18P3S
chebi:98057				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]methanesulfonamide		CN1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C	439.528	C20H29N3O6S	LHGLZDQGJZRLBC-PFSLXQJOSA-N	InChI=1S/C20H29N3O6S/c1-22-5-7-23(8-6-22)19(25)11-14-10-16-15-9-13(21-30(2,26)27)3-4-17(15)29-20(16)18(12-24)28-14/h3-4,9,14,16,18,20-21,24H,5-8,10-12H2,1-2H3/t14-,16-,18-,20+/m0/s1		chebi:35358		lincs	LSM-9436;	;formula	C20H29N3O6S
chebi:90685				pamapimod		pamapimod	C19H20F2N4O4	406.384	R1503	Ro 4402257	InChI=1S/C19H20F2N4O4/c1-25-17-11(10-22-19(24-17)23-13(4-6-26)5-7-27)8-16(18(25)28)29-15-3-2-12(20)9-14(15)21/h2-3,8-10,13,26-27H,4-7H2,1H3,(H,22,23,24)	JYYLVUFNAHSSFE-UHFFFAOYSA-N	6-(2,4-difluorophenoxy)-2-[(1,5-dihydroxypentan-3-yl)amino]-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one	C1=C(F)C=CC(=C1F)OC2=CC3=CN=C(N=C3N(C)C2=O)NC(CCO)CCO		chebi:35618	chebi:15734	chebi:38582		pdbechem	FLW;	;kegg	D08963;	;formula	C19H20F2N4O4;	;cas	449811-01-2;	;pmid	20100913	21375264	20666701	18776065	19180516	21612741	19357113	26279429;	;reaxys	18704012
chebi:43214				2'-(3-iodo-4-methoxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole		4-[2'-(3-iodo-4-methoxyphenyl)-1H,3'H-2,5'-bibenzimidazol-6-yl]-1-methylpiperazin-1-ium	InChI=1S/C26H25IN6O/c1-32-9-11-33(12-10-32)18-5-7-21-23(15-18)31-26(29-21)17-3-6-20-22(14-17)30-25(28-20)16-4-8-24(34-2)19(27)13-16/h3-8,13-15H,9-12H2,1-2H3,(H,28,30)(H,29,31)/p+1	565.42895	2'-(3-IODO-4-METHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE	[H]c1c([H])c2nc(n([H])c2c([H])c1N1C([H])([H])C([H])([H])[N+]([H])(C([H])([H])[H])C([H])([H])C1([H])[H])-c1c([H])c([H])c2nc(n([H])c2c1[H])-c1c([H])c([H])c(OC([H])([H])[H])c(I)c1[H]	SPTCBHDLCJPQQB-UHFFFAOYSA-O	C26H26IN6O				pdbechem	IB;	;formula	C26H26IN6O
chebi:92623				1-ethoxy-N-[3-(4-morpholinyl)-5-oxadiazol-3-iumyl]methanimidate		242.232	CCOC(=NC1=C[N+](=NO1)N2CCOCC2)[O-]	C9H14N4O4	XLFWDASMENKTKL-UHFFFAOYSA-N	InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3				lincs	LSM-2777;	;formula	C9H14N4O4
chebi:83020				decyl sulfate		CCCCCCCCCCOS([O-])(=O)=O	InChI=1S/C10H22O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2-10H2,1H3,(H,11,12,13)/p-1	237.33700	C10H21O4S	CSMFSDCPJHNZRY-UHFFFAOYSA-M	decyl sulfate		chebi:58958		reaxys	1876100;	;formula	C10H21O4S;	;pmid	22700234
chebi:127984				N-[[(3S,9S,10S)-16-benzamido-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C35H44N4O6	InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26-,32+/m0/s1	LFSFSXVVLAKPPY-PXSDZQOHSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	616.748		chebi:24995		lincs	LSM-39540;	;formula	C35H44N4O6
chebi:69757				7-epi-euojaponine A		InChI=1S/C41H47NO17/c1-19-20(2)35(48)57-32-30(55-23(5)45)34(58-36(49)25-13-10-9-11-14-25)40(18-52-21(3)43)33(56-24(6)46)29(54-22(4)44)27-31(47)41(40,39(32,8)51)59-38(27,7)17-53-37(50)26-15-12-16-42-28(19)26/h9-16,19-20,27,29-34,47,51H,17-18H2,1-8H3/t19-,20-,27+,29-,30-,31+,32-,33+,34-,38-,39-,40-,41-/m0/s1	[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](O)[C@@]3([H])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]1OC(C)=O)[C@@]2(C)O	CYMKPLHGMJGZSE-KRYPMMQOSA-N	825.80840	C41H47NO17		chebi:37668		pmid	21634414;	;formula	C41H47NO17
chebi:113477				4-chloro-N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide		XRXVGTRBMNTJPS-WWMYMODYSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO	InChI=1S/C22H32ClN5O5S/c1-16-12-27(17(2)14-29)22(30)5-4-10-28-19(11-24-25-28)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,11,16-17,21,29H,4-5,10,12-15H2,1-3H3/t16-,17+,21+/m1/s1	514.040	C22H32ClN5O5S		chebi:24995		lincs	LSM-24884;	;formula	C22H32ClN5O5S
chebi:118545				N-[(2-fluorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		448.510	InChI=1S/C22H25FN2O5S/c1-15-6-9-18(10-7-15)31(28,29)25-20-11-8-17(30-21(20)14-26)12-22(27)24-13-16-4-2-3-5-19(16)23/h2-11,17,20-21,25-26H,12-14H2,1H3,(H,24,27)/t17-,20+,21-/m1/s1	C22H25FN2O5S	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC=CC=C3F	HGNKQCISEGSFPB-JRGCBEDISA-N		chebi:35358		lincs	LSM-29994;	;formula	C22H25FN2O5S
chebi:98259				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-(oxane-4-carbonyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCOCC3	InChI=1S/C24H37N3O7S/c1-16-13-27(23(28)18-8-10-33-11-9-18)17(2)15-34-21-7-6-19(25-35(5,30)31)12-20(21)24(29)26(3)14-22(16)32-4/h6-7,12,16-18,22,25H,8-11,13-15H2,1-5H3/t16-,17-,22-/m1/s1	C24H37N3O7S	511.633	NPOMWXYRXNIYSA-DRSNIGMVSA-N		chebi:24995		lincs	LSM-9638;	;formula	C24H37N3O7S
chebi:122365				N-cyclohexyl-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[[(4-methoxyanilino)-oxomethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C22H31N3O5/c1-29-17-9-7-16(8-10-17)24-22(28)25-19-12-11-18(30-20(19)14-26)13-21(27)23-15-5-3-2-4-6-15/h7-12,15,18-20,26H,2-6,13-14H2,1H3,(H,23,27)(H2,24,25,28)/t18-,19+,20+/m1/s1	417.499	C22H31N3O5	KHPOILJWMXIQKX-AABGKKOBSA-N	COC1=CC=C(C=C1)NC(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3CCCCC3				lincs	LSM-33808;	;formula	C22H31N3O5
chebi:76010				dolutegravir		C20H19F2N3O5	(4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide	RHWKPHLQXYSBKR-BMIGLBTASA-N	S/GSK1349572	C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12	419.37880	InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1		chebi:29347		wikipedia	Dolutegravir;	;pdbechem	DLU;	;kegg	D10066;	;formula	C20H19F2N3O5;	;cas	1051375-16-6;	;patent	WO2006116764	EP2602260;	;pmid	24074642	23413040	23075918	22905856	23225901	22205735	23295935	23669385	23817375	23798668	23830355	23885999	23845180	22018760	24052331	23807273	23824675	23132334	23306000	22878423	23942060	23455469	23432922	24096683	23777012;	;reaxys	12732602
chebi:28627		chebi:457	chebi:18821		(3Z,6Z,9Z)-dodecatrienol		(3Z,6Z,9Z)-dodeca-3,6,9-trien-1-ol	OFAUAWIRDOCHFP-PDBXOOCHSA-N	C12H20O	CC\\C=C/C\\C=C/C\\C=C/CCO	(Z,Z,Z)-3,6,9-Dodecatrien-1-ol	InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h3-4,6-7,9-10,13H,2,5,8,11-12H2,1H3/b4-3-,7-6-,10-9-	180.28660		chebi:15734		beilstein	4367787;	;cas	81345-02-0;	;kegg	C08375;	;knapsack	C00001249;	;formula	C12H20O
chebi:78876				1-alkyl-2-acylglycero-3-phosphoinositol(1-)		OC1C(O)C(O)C(OP([O-])(=O)OCC(CO[*])OC([*])=O)C(O)C1O	C10H16O12PR2		chebi:78874		formula	C10H16O12PR2
chebi:113441				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)[C@H](C)CO	InChI=1S/C26H36N6O3/c1-19-14-31(20(2)17-33)26(34)7-5-11-32-23(13-28-29-32)18-35-25(19)16-30(3)15-21-8-9-22-6-4-10-27-24(22)12-21/h4,6,8-10,12-13,19-20,25,33H,5,7,11,14-18H2,1-3H3/t19-,20-,25-/m1/s1	C26H36N6O3	OLIWWUKSUJJEPA-UMEGOILYSA-N	480.603		chebi:24995		lincs	LSM-24851;	;formula	C26H36N6O3
chebi:60716				4-chlorobenzoyl chloride		p-Chlorobenzoyl chloride	4-chlorobenzoyl chloride	RKIDDEGICSMIJA-UHFFFAOYSA-N	para-Chlorobenzoyl chloride	ClC(=O)c1ccc(Cl)cc1	175.01200	InChI=1S/C7H4Cl2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H	C7H4Cl2O				cas	122-01-0;	;pmid	7120066	13704282;	;formula	C7H4Cl2O;	;reaxys	471606
chebi:79921				5alpha-Pregn-2-en-20-one		InChI=1S/C21H32O/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h4-5,15-19H,6-13H2,1-3H3/t15-,16+,17-,18+,19+,20+,21-/m1/s1	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C	PERPPAKFLWZECF-QYYVTAPASA-N	300.47820	C21H32O				kegg	C15420;	;formula	C21H32O
chebi:95875				N-[[(4S,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide		519.699	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)C(=O)C3CCCCC3)[C@H](C)CO	InChI=1S/C27H41N3O5S/c1-20-17-30(21(2)19-31)36(33,34)26-14-13-22(10-9-15-28(3)4)16-24(26)35-25(20)18-29(5)27(32)23-11-7-6-8-12-23/h13-14,16,20-21,23,25,31H,6-8,11-12,15,17-19H2,1-5H3/t20-,21+,25+/m0/s1	C27H41N3O5S	UDLZIJJYMLYVSF-BPYKYCOYSA-N		chebi:35618		lincs	LSM-7254;	;formula	C27H41N3O5S
chebi:51852				alpha-ketonitrile		alpha-ketonitriles		chebi:51851		
chebi:125588				4-fluoro-N-[4-[[[2-(methylamino)-4-quinazolinyl]amino]methyl]phenyl]benzamide		401.437	InChI=1S/C23H20FN5O/c1-25-23-28-20-5-3-2-4-19(20)21(29-23)26-14-15-6-12-18(13-7-15)27-22(30)16-8-10-17(24)11-9-16/h2-13H,14H2,1H3,(H,27,30)(H2,25,26,28,29)	WWBNWNFPDKAYDJ-UHFFFAOYSA-N	CNC1=NC2=CC=CC=C2C(=N1)NCC3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)F	C23H20FN5O		chebi:22702		lincs	LSM-37130;	;formula	C23H20FN5O
chebi:58686				chlorophyllide b(1-)		chlorophyllide b anion	CCC1=C(C=O)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2	QPDWBRHRBKXUNS-IEEIVXFASA-K	InChI=1S/C35H34N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20,31H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-3/t16-,20-,31+;/m0./s1	C35H31MgN4O6	627.94900		chebi:35757		formula	C35H31MgN4O6
chebi:55404				N-acetyl-D-galactosamine 1-phosphate		InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8?/m1/s1	C8H16NO9P	FZLJPEPAYPUMMR-KEWYIRBNSA-N	2-acetamido-2-deoxy-1-O-phosphono-D-galactopyranose	301.18770	2-acetamido-2-deoxy-D-galactopyranose 1-(dihydrogen phosphate)	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(O)=O		chebi:28207		beilstein	10280502;	;formula	C8H16NO9P
chebi:120076				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3-oxanyl]cyclobutanecarboxamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3CCC3	InChI=1S/C21H30N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,14,16-19,24H,5,8-13H2,1H3,(H,22,25)(H,23,26)/t14-,17-,18+,19+/m0/s1	C21H30N2O4	374.475	PHXITHQOKRDDQC-WQANXHIZSA-N				lincs	LSM-31519;	;formula	C21H30N2O4
chebi:79361				hydroxy-alkylglucosinolic acid		hydroxy-alkylglucosinolic acids		chebi:79316		
chebi:97334				N-[2-[(2S,5R,6S)-5-[(4-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide		C22H25ClN2O7S	496.963	WVRHSCPXBJSNMQ-YRISNDGFSA-N	C1C[C@H]([C@H](O[C@@H]1CCNC(=O)C2=CC3=C(C=C2)OCO3)CO)NS(=O)(=O)C4=CC=C(C=C4)Cl	InChI=1S/C22H25ClN2O7S/c23-15-2-5-17(6-3-15)33(28,29)25-18-7-4-16(32-21(18)12-26)9-10-24-22(27)14-1-8-19-20(11-14)31-13-30-19/h1-3,5-6,8,11,16,18,21,25-26H,4,7,9-10,12-13H2,(H,24,27)/t16-,18+,21+/m0/s1				lincs	LSM-8713;	;formula	C22H25ClN2O7S
chebi:69810				Chaxamycin B, rel-		C[C@H]1\\C=C\\C=C/C(=O)NC2=C(C)C(=O)c3c(cc(C)c(O)c3C(=O)\\C(C)=C\\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O	YIELQFCSZNNHLS-AIGVRGBASA-N	InChI=1S/C35H45NO9/c1-15-11-9-10-12-24(37)36-27-19(5)34(44)25-23(35(27)45)14-18(4)31(41)26(25)30(40)17(3)13-16(2)29(39)21(7)33(43)22(8)32(42)20(6)28(15)38/h9-16,20-22,28-29,32-33,38-39,41-43H,1-8H3,(H,36,37)/b11-9+,12-10-,17-13+/t15-,16-,20+,21+,22+,28-,29-,32+,33+/m0/s1	623.73310	C35H45NO9		chebi:24995		pmid	21553813;	;formula	C35H45NO9
chebi:126757				(6S,7R,8S)-8-(hydroxymethyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		RZJWPJAQJJGICA-QWFCFKBJSA-N	InChI=1S/C20H19N3O2/c24-13-18-20(17-11-22-12-19(25)23(17)18)16-7-5-14(6-8-16)3-4-15-2-1-9-21-10-15/h1-2,5-10,17-18,20,22,24H,11-13H2/t17-,18-,20-/m1/s1	333.385	C1[C@@H]2[C@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4	C20H19N3O2				lincs	LSM-38320;	;formula	C20H19N3O2
chebi:67703				(+)-(12E,2S,3S,4R,5R,9S,11S,15R)-15-cinnamoyloxy-lathyra-6(17),12-diene-3,5-diol-14-one		464.59310	InChI=1S/C29H36O5/c1-17-11-13-21-22(28(21,4)5)15-18(2)27(33)29(16-19(3)26(32)24(29)25(17)31)34-23(30)14-12-20-9-7-6-8-10-20/h6-10,12,14-15,19,21-22,24-26,31-32H,1,11,13,16H2,2-5H3/b14-12+,18-15+/t19-,21-,22+,24-,25-,26-,29+/m0/s1	C[C@H]1C[C@@]2(OC(=O)\\C=C\\c3ccccc3)[C@H]([C@H]1O)[C@@H](O)C(=C)CC[C@H]1[C@@H](\\C=C(C)\\C2=O)C1(C)C	(1aR,2E,4aR,6S,7S,7aR,8R,11aS)-7,8-dihydroxy-1,1,3,6-tetramethyl-9-methylidene-4-oxo-1,1a,4,5,6,7,7a,8,9,10,11,11a-dodecahydro-4aH-cyclopenta[a]cyclopropa[f][11]annulen-4a-yl (2E)-3-phenylprop-2-enoate	SXGKGXOUXRBQMQ-KIBXAYQRSA-N	C29H36O5		chebi:36087		reaxys	21556532;	;formula	C29H36O5;	;pmid	21534583
chebi:31271				Berberine chloride (TN)		Berberine chloride	[Cl-].COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC	371.815	C20H18NO4.Cl	VKJGBAJNNALVAV-UHFFFAOYSA-M	InChI=1S/C20H18NO4.ClH/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1				cas	633-65-8;	;kegg	C12679;	;formula	C20H18NO4.Cl
chebi:48022				3'-hydroxyflavanone		2-(3-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	C15H12O3	2-(3-hydroxyphenyl)chroman-4-one	JVSPTYZZNUXJHN-UHFFFAOYSA-N	InChI=1S/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2	Oc1cccc(c1)C1CC(=O)c2ccccc2O1	240.25398		chebi:48024	chebi:38748		beilstein	1288274;	;kegg	C15204;	;reaxys	1288274;	;formula	C15H12O3;	;metacyc	3-Hydroxy-Flavanones
chebi:8418				Pristinamycin IB		4-[N-Methyl-4-(methylamino)-L-phenylalanine]virginiamycin S1	CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccc(NC)cc2)N(C)C(=O)C2CCCN2C1=O)c1ccccc1	Pristinamycin IB	C44H52N8O10	InChI=1S/C44H52N8O10/c1-5-30-41(58)51-21-10-13-31(51)42(59)50(4)33(23-26-15-17-28(45-3)18-16-26)43(60)52-22-19-29(53)24-32(52)38(55)49-36(27-11-7-6-8-12-27)44(61)62-25(2)35(39(56)47-30)48-40(57)37-34(54)14-9-20-46-37/h6-9,11-12,14-18,20,25,30-33,35-36,45,54H,5,10,13,19,21-24H2,1-4H3,(H,47,56)(H,48,57)(H,49,55)	852.933	PCOXSOQWQVRJCH-UHFFFAOYSA-N	Vernamycin B beta		chebi:35213		cas	57206-54-9;	;kegg	C11616;	;formula	C44H52N8O10
chebi:112388				2,2-dimethyl-3,4a-dihydro-1H-phenothiazin-4-one		CC1(CC2=NC3=CC=CC=C3SC2C(=O)C1)C	245.342	OADPHFIKCARYPP-UHFFFAOYSA-N	C14H15NOS	InChI=1S/C14H15NOS/c1-14(2)7-10-13(11(16)8-14)17-12-6-4-3-5-9(12)15-10/h3-6,13H,7-8H2,1-2H3				lincs	LSM-23800;	;formula	C14H15NOS
chebi:112641				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(propyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		381.514	CCCN(C)C[C@H]1[C@H](CN(C(=O)CCCN2C=C(CO1)N=N2)[C@H](C)CO)C	C19H35N5O3	InChI=1S/C19H35N5O3/c1-5-8-22(4)12-18-15(2)10-24(16(3)13-25)19(26)7-6-9-23-11-17(14-27-18)20-21-23/h11,15-16,18,25H,5-10,12-14H2,1-4H3/t15-,16+,18-/m0/s1	UYQIVECMKYOLNY-JZXOWHBKSA-N		chebi:24995		lincs	LSM-24051;	;formula	C19H35N5O3
chebi:98318				(2S,3R,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-(3-fluorobenzoyl)-4-(hydroxymethyl)azetidine-2-carbonitrile		BSEGMNXKWUIHHS-DNVJHFABSA-N	C24H23FN2O2	390.451	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)C(=O)C4=CC(=CC=C4)F)CO	InChI=1S/C24H23FN2O2/c25-20-8-4-7-19(13-20)24(29)27-21(14-26)23(22(27)15-28)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h4-5,7-13,21-23,28H,1-3,6,15H2/t21-,22-,23-/m1/s1				lincs	LSM-9697;	;formula	C24H23FN2O2
chebi:15881		chebi:11463	chebi:11644	chebi:19759	chebi:1259		2-oxopropyl-CoM		CC(=O)CSCCS(O)(=O)=O	C5H10O4S2	2-Oxopropyl-CoM	CRNXHFXAXBWIRH-UHFFFAOYSA-N	2-(2-Oxopropylthio)ethanesulfonate	198.26250	2-[(2-oxopropyl)sulfanyl]ethanesulfonic acid	InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)	2-ketopropyl-CoM		chebi:23356		um-bbd_compid	c0781;	;pdbechem	KPC;	;kegg	C11497;	;formula	C5H10O4S2
chebi:101438				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C	InChI=1S/C26H36N4O4/c1-6-25(31)28-21-7-8-23-22(13-21)26(32)29(4)16-24(33-5)18(2)14-30(19(3)17-34-23)15-20-9-11-27-12-10-20/h7-13,18-19,24H,6,14-17H2,1-5H3,(H,28,31)/t18-,19-,24-/m0/s1	C26H36N4O4	468.589	AICRRUIGWBNRBB-JXQFQVJHSA-N		chebi:24995		lincs	LSM-12801;	;formula	C26H36N4O4
chebi:61303				[6)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-alpha-D-Man-(1->]n		S. cerevisiae wild mannan (fraction 1A)	[6)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->]n	[6)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->]n	[6)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->]n	(C54H90O45)n				pmid	8898075;	;formula	(C54H90O45)n
chebi:110547				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F	InChI=1S/C22H32F3N3O4/c1-14-11-28(9-8-22(23,24)25)15(2)13-32-19-10-17(26-16(3)29)6-7-18(19)21(30)27(4)12-20(14)31-5/h6-7,10,14-15,20H,8-9,11-13H2,1-5H3,(H,26,29)/t14-,15-,20+/m0/s1	459.503	C22H32F3N3O4	FSHTZNFJOZLSSX-AUSJPIAWSA-N		chebi:24995		lincs	LSM-21994;	;formula	C22H32F3N3O4
chebi:96975				2-fluoro-N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C22H32FN5O5S/c1-16-11-28(17(2)14-29)22(30)9-6-10-27-12-18(24-25-27)15-33-20(16)13-26(3)34(31,32)21-8-5-4-7-19(21)23/h4-5,7-8,12,16-17,20,29H,6,9-11,13-15H2,1-3H3/t16-,17-,20+/m0/s1	JYOVEVCXPRGJRX-ABSDTBQOSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3F)N=N2)[C@@H](C)CO	C22H32FN5O5S	497.585		chebi:24995		lincs	LSM-8354;	;formula	C22H32FN5O5S
chebi:85806				N,1-dipalmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine		954.38930	FYGZHQXBEOHSAS-WGAYFDSDSA-N	CCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	(24R)-21-hydroxy-16,21,27-trioxo-20,22,26-trioxa-17-aza-21l5-phosphadotetracontan-24-yl (9Z,12Z)-octadeca-9,12-dienoate	N,1-dihexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoethanolamine	InChI=1S/C55H104NO9P/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-55(59)65-52(50-62-54(58)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)51-64-66(60,61)63-49-48-56-53(57)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19,25-26,52H,4-15,17-18,20-24,27-51H2,1-3H3,(H,56,57)(H,60,61)/b19-16-,26-25-/t52-/m1/s1	C55H104NO9P		chebi:61232		reaxys	19898002;	;formula	C55H104NO9P
chebi:120579				N-[[6-[2-[acetyl(methyl)amino]ethyl]-4-methoxy-1,3-benzodioxol-5-yl]methylideneamino]-2-hydroxybenzamide		InChI=1S/C21H23N3O6/c1-13(25)24(2)9-8-14-10-18-20(30-12-29-18)19(28-3)16(14)11-22-23-21(27)15-6-4-5-7-17(15)26/h4-7,10-11,26H,8-9,12H2,1-3H3,(H,23,27)	KLJKYXJKBRDKIO-UHFFFAOYSA-N	C21H23N3O6	413.425	CC(=O)N(C)CCC1=CC2=C(C(=C1C=NNC(=O)C3=CC=CC=C3O)OC)OCO2		chebi:53443		lincs	LSM-32022;	;formula	C21H23N3O6
chebi:73065				(7Z,10Z)-hexadecadienoylcarnitine		7cis,10cis-hexadecadienoylcarnitine	CCCCC\\C=C/C\\C=C/CCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C	3-[(7Z,10Z)-hexadeca-7,10-dienoyloxy]-4-(trimethylazaniumyl)butanoate	XNGJEEKHLXXKLB-UTJQPWESSA-N	395.57590	InChI=1S/C23H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h9-10,12-13,21H,5-8,11,14-20H2,1-4H3/b10-9-,13-12-	C23H41NO4	3-[(7Z,10Z)-hexadeca-7,10-dienoyloxy]-4-(trimethylammonio)butanoate		chebi:86035		pmid	23315938;	;formula	C23H41NO4
chebi:67164				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc		alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	JHHVPUNCTOBDTI-KBWDENNSSA-N	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	C34H58N2O25	Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAc	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine	InChI=1S/C34H58N2O25/c1-8-17(43)22(48)24(50)32(53-8)61-29-23(49)18(44)11(4-37)56-34(29)59-27-14(7-40)57-31(16(21(27)47)36-10(3)42)60-28-19(45)12(5-38)55-33(25(28)51)58-26-13(6-39)54-30(52)15(20(26)46)35-9(2)41/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,24-,25+,26+,27+,28-,29+,30?,31-,32-,33-,34-/m0/s1	894.82270				pmid	19443021;	;formula	C34H58N2O25
chebi:82093				Dioxacarb		InChI=1S/C11H13NO4/c1-12-11(13)16-9-5-3-2-4-8(9)10-14-6-7-15-10/h2-5,10H,6-7H2,1H3,(H,12,13)	SDKQRNRRDYRQKY-UHFFFAOYSA-N	CNC(=O)Oc1ccccc1C1OCCO1	C11H13NO4	223.22520				cas	6988-21-2;	;kegg	C18953;	;formula	C11H13NO4
chebi:73436				Asp-Met-Thr-Pro		DMTP	D-M-T-P	InChI=1S/C18H30N4O8S/c1-9(23)14(17(28)22-6-3-4-12(22)18(29)30)21-16(27)11(5-7-31-2)20-15(26)10(19)8-13(24)25/h9-12,14,23H,3-8,19H2,1-2H3,(H,20,26)(H,21,27)(H,24,25)(H,29,30)/t9-,10+,11+,12+,14+/m1/s1	L-Asp-L-Met-L-Thr-L-Pro	L-alpha-aspartyl-L-methionyl-L-threonyl-L-proline	462.51800	C18H30N4O8S	SHBKFJNZNSGHDS-FGPLHTHASA-N	CSCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(O)=O		chebi:48030		formula	C18H30N4O8S
chebi:120181				2-(dimethylamino)-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]acetamide		C21H31N5O4	417.503	InChI=1S/C21H31N5O4/c1-25(2)13-21(28)22-18-8-7-16(30-20(18)14-27)9-10-26-12-19(23-24-26)15-5-4-6-17(11-15)29-3/h4-6,11-12,16,18,20,27H,7-10,13-14H2,1-3H3,(H,22,28)/t16-,18+,20-/m0/s1	CN(C)CC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CCN2C=C(N=N2)C3=CC(=CC=C3)OC	KWVYROQUXUCXNL-HQRMLTQVSA-N		chebi:22475		lincs	LSM-31624;	;formula	C21H31N5O4
chebi:17648		chebi:21665	chebi:12587	chebi:7243		N-adenylyl-L-phenylalanine		N-(5'-adenylyl)-L-phenylalanine	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)N[C@@H](Cc2ccccc2)C(O)=O)[C@@H](O)[C@H]1O	494.39532	InChI=1S/C19H23N6O8P/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(27)14(26)12(33-18)7-32-34(30,31)24-11(19(28)29)6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,26-27H,6-7H2,(H,28,29)(H2,20,21,22)(H2,24,30,31)/t11-,12+,14+,15+,18+/m0/s1	C19H23N6O8P	OXCQKAQOLIIWJO-URQYDQELSA-N				kegg	C03709;	;formula	C19H23N6O8P
chebi:121392				2-(4-ethylphenyl)-N-(4-methyl-1-piperazinyl)-4-quinolinecarboxamide		CCC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NN4CCN(CC4)C	InChI=1S/C23H26N4O/c1-3-17-8-10-18(11-9-17)22-16-20(19-6-4-5-7-21(19)24-22)23(28)25-27-14-12-26(2)13-15-27/h4-11,16H,3,12-15H2,1-2H3,(H,25,28)	C23H26N4O	BXJXHXNSQWRVHT-UHFFFAOYSA-N	374.480				lincs	LSM-32835;	;formula	C23H26N4O
chebi:99808				3-chloro-N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		ZQAIRSWGSLNDJM-PNLZDCPESA-N	C22H30Cl2N2O6S2	C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)Cl)[C@@H](CN(C)S(=O)(=O)C2=CC(=CC=C2)Cl)OC	InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)20-10-8-18(23)9-11-20)22(32-4)14-25(3)33(28,29)21-7-5-6-19(24)12-21/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17-,22+/m0/s1	553.522		chebi:35358		lincs	LSM-11187;	;formula	C22H30Cl2N2O6S2
chebi:85015				N-tricosenoylsphing-4-enine-1-phosphocholine		SM (d18:1/23:1)	C46H91N2O6P	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	799.198302		chebi:64583		formula	C46H91N2O6P
chebi:71468				D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acid		InChI=1S/C30H46O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h8,10,21-23,31H,9,11-18H2,1-7H3,(H,32,33)/t21-,22+,23-,26+,27+,28+,29+,30-/m0/s1	MKJSCJNRPNXEGW-FPLINDMSSA-N	C30H46O3	(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,14,14a,14b-octadecahydropicene-2-carboxylic acid	454.68440	[H][C@@]12CC=C3C(=CC[C@@]4(C)[C@]5([H])C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C		chebi:35868		reaxys	6616635;	;formula	C30H46O3
chebi:59555				trans-4-(dimethylphenylsilyl)-N-methylpiperidine-N-oxide		C14H23NOSi	InChI=1S/C14H23NOSi/c1-15(16)11-9-14(10-12-15)17(2,3)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3/t14-,15+	HDJXTRKZEHHECC-GASCZTMLSA-N	249.42400	C[N@@+]1([O-])CC[C@@H](CC1)[Si](C)(C)c1ccccc1	trans-4-[dimethyl(phenyl)silyl]-1-methylpiperidine 1-oxide				pdb	1ND0;	;pmid	12742019;	;formula	C14H23NOSi
chebi:68009				lehualide I		3,4-dimethoxy-5-methyl-6-[10-(methylsulfanyl)decyl]-2H-pyran-2-one	InChI=1S/C19H32O4S/c1-15-16(23-19(20)18(22-3)17(15)21-2)13-11-9-7-5-6-8-10-12-14-24-4/h5-14H2,1-4H3	KEAOWFVPPJUFOW-UHFFFAOYSA-N	COc1c(C)c(CCCCCCCCCCSC)oc(=O)c1OC	C19H32O4S	356.52000		chebi:16385	chebi:75885	chebi:25698		reaxys	21452352;	;formula	C19H32O4S;	;pmid	21351759
chebi:67135				2-nitroimidazole		[O-][N+](=O)c1ncc[nH]1	nitroimidazole	113.07480	C3H3N3O2	YZEUHQHUFTYLPH-UHFFFAOYSA-N	Azomycin	InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5)	2-nitro-1H-imidazole	2-nitroimidazole	Amicin				cas	527-73-1;	;kegg	C14531;	;pmid	21244596	22710102	22816283;	;formula	C3H3N3O2;	;reaxys	116444
chebi:109535				3,7-dihydroxy-2-phenyl-1-benzopyran-4-one		InChI=1S/C15H10O4/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9/h1-8,16,18H	C15H10O4	C1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O	UWQJWDYDYIJWKY-UHFFFAOYSA-N	254.238				lincs	LSM-20937;	;formula	C15H10O4
chebi:16319		chebi:21551	chebi:7152	chebi:12461	chebi:12577	chebi:11493		2-acetamido-5-oxopentanoic acid		BCPSFKBPHHBDAI-LURJTMIESA-N	C7H11NO4	173.16658	CC(=O)N[C@@H](CCC=O)C(O)=O	N-Acetyl-L-glutamate 5-semialdehyde	2-acetamido-5-oxovaleric acid	(2S)-2-acetamido-5-oxopentanoic acid	InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1	N-acetyl-5-oxo-L-norvaline		chebi:24313	chebi:22160		kegg	C01250;	;formula	C7H11NO4
chebi:16288		chebi:12709	chebi:12684	chebi:21937	chebi:7667		O-acetyl-L-homoserine		(2S)-4-(acetyloxy)-2-aminobutanoic acid	FCXZBWSIAGGPCB-YFKPBYRVSA-N	C6H11NO4	O-Acetylhomoserine	InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1	CC(=O)OCC[C@H](N)C(O)=O	O-Acetyl-L-homoserine	161.15588		chebi:7671		cas	7540-67-2;	;kegg	C01077;	;formula	C6H11NO4;	;beilstein	1724342;	;metacyc	CPD-667;	;knapsack	C00019570
chebi:60991				2-hydroxyethylphosphonic acid(1-)		HEP	2-hydroxyethylphosphonic acid anion	hydrogen (2-hydroxyethyl)phosphonate	2-hydroxyethylphosphonate	SEHJHHHUIGULEI-UHFFFAOYSA-M	OCCP(O)([O-])=O	InChI=1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)/p-1	125.04040	C2H6O4P				reaxys	20258300;	;formula	C2H6O4P
chebi:69311				Operculinoside C		(20S,24S)-20,24-epoxy-3beta,16R,25-trihydroxydammarane 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside	InChI=1S/C42H72O14/c1-37(2)24-11-15-40(6)25(10-9-20-28(21(45)17-41(20,40)7)42(8)16-13-27(56-42)38(3,4)51)39(24,5)14-12-26(37)54-36-34(32(49)30(47)23(19-44)53-36)55-35-33(50)31(48)29(46)22(18-43)52-35/h20-36,43-51H,9-19H2,1-8H3/t20-,21-,22-,23-,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,39+,40-,41-,42+/m1/s1	801.01270	JVYPBKOZNREJQJ-QKNOUBBRSA-N	C42H72O14	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@]([H])([C@H](O)C[C@@]32C)[C@]2(C)CC[C@H](O2)C(C)(C)O)C1(C)C				pmid	21866900;	;formula	C42H72O14
chebi:74363				Ala-Asp(1-)		(2S)-2-{[(2S)-2-azaniumylpropanoyl]amino}succinate	203.17260	L-Ala-L-Asp(1-)	C7H11N2O5	AD(1-)	InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/p-1/t3-,4-/m0/s1	alanylaspartate(1-)	L-alanyl-L-aspartate(1-)	L-alanyl-L-aspartate	C[C@H]([NH3+])C(=O)N[C@@H](CC([O-])=O)C([O-])=O	XAEWTDMGFGHWFK-IMJSIDKUSA-M				metacyc	CPD-13404;	;formula	C7H11N2O5
chebi:89926				PC(P-18:1(11Z)/20:5(5Z,8Z,11Z,14Z,17Z))		Phosphatidylcholine(18:1/20:5)	PC aa C38:6	(2-{[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Lecithin	790.105	Phosphatidylcholine(38:6)	C([C@@](CO/C=C\\CCCCCCCC/C=C\\CCCCCC)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	FJKJTTCPLFXVEB-VRIHKRKTSA-N	GPCho(18:1w7/20:5w3)	PC(38:6)	InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25,27,31,33,38,41,45H,6-7,9,11-13,15,18,21,23-24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,27-25-,33-31-,41-38-/t45-/m1/s1	GPCho(38:6)	Phosphatidylcholine(18:1w7/20:5w3)	PC(18:1/20:5)	1-(1-Enyl-vaccenoyl)-2-eicosapentaenoyl-sn-glycero-3-phosphocholine	GPCho(18:1n7/20:5n3)	C46H80NO7P	PC(18:1w7/20:5w3)	PC(18:1n7/20:5n3)	Phosphatidylcholine(18:1n7/20:5n3)	GPCho(18:1/20:5)		chebi:36313		hmdb	HMDB11288;	;pmid	24023812;	;formula	C46H80NO7P
chebi:102678				1-[(2S,3S,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(3-fluorophenyl)urea		InChI=1S/C21H25ClFN3O5S/c22-14-3-1-6-18(11-14)32(29,30)24-10-9-17-7-8-19(20(13-27)31-17)26-21(28)25-16-5-2-4-15(23)12-16/h1-6,11-12,17,19-20,24,27H,7-10,13H2,(H2,25,26,28)/t17-,19+,20-/m1/s1	FXPAFMKRDBMTQM-YZGWKJHDSA-N	C1C[C@@H]([C@H](O[C@H]1CCNS(=O)(=O)C2=CC(=CC=C2)Cl)CO)NC(=O)NC3=CC(=CC=C3)F	485.959	C21H25ClFN3O5S				lincs	LSM-14025;	;formula	C21H25ClFN3O5S
chebi:66428				myrsinoic acid C		C22H30O4	InChI=1S/C22H30O4/c1-14(2)7-6-10-22(5)19(23)13-17-12-18(21(24)25)11-16(20(17)26-22)9-8-15(3)4/h7-8,11-12,19,23H,6,9-10,13H2,1-5H3,(H,24,25)/t19-,22-/m0/s1	358.47120	(2S),(3S)-6-carboxy-2,3-dihydro-3-hydroxy-2-methyl-2-(4'-methylpenta-3'-enyl)-8-(3''-methyl-2''-butenyl)chroman	(2S,3S)-3-hydroxy-2-methyl-8-(3-methylbut-2-en-1-yl)-2-(4-methylpent-3-en-1-yl)-3,4-dihydro-2H-chromene-6-carboxylic acid	CC(C)=CCC[C@]1(C)Oc2c(CC=C(C)C)cc(cc2C[C@@H]1O)C(O)=O	BZURYTKOXWYRAG-UGKGYDQZSA-N		chebi:35681	chebi:25384		patent	US2010069477	WO2008013062	KR20090035605	CN101495127;	;pmid	12005065;	;formula	C22H30O4;	;reaxys	9291057
chebi:132354				triptoquinone H		InChI=1S/C20H26O3/c1-11(2)13-10-14(21)17-12(18(13)23)6-7-15-19(3,4)16(22)8-9-20(15,17)5/h10-11,15H,6-9H2,1-5H3/t15-,20-/m0/s1	C20H26O3	314.419	JRDCNBZYYIEMRB-YWZLYKJASA-N	O=C1C([C@]2([C@](CC1)(C3=C(CC2)C(=O)C(=CC3=O)C(C)C)C)[H])(C)C		chebi:36130	chebi:25830		cas	268541-23-7;	;knapsack	C00035884;	;formula	C20H26O3;	;reaxys	8505686
chebi:24675				hydroxybenzoate		hydroxybenzoates		chebi:36059	chebi:22718		formula	
chebi:405237				L-canavanine zwitterion		(2S)-2-ammonio-4-(carbamimidamidooxy)butanoate	NC(=N)NOCC[C@H]([NH3+])C([O-])=O	C5H12N4O3	L-Canavanine	176.17380	InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1	FSBIGDSBMBYOPN-VKHMYHEASA-N	(2S)-2-azaniumyl-4-(carbamimidamidooxy)butanoate				metacyc	CANAVANINE;	;formula	C5H12N4O3
chebi:62727				molybdopterin adenine dinucleotide(3-)		InChI=1S/C20H26N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32,45-46H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H4,22,27,28,29,33)/p-3/t5-,6-,7+,10-,11-,18-,19-/m1/s1	MPT-AMP(3-)	5'-O-{[({[(5aR,8R,9aR)-2-amino-4-oxo-6-sulfanyl-7-sulfido-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}phosphinato)oxy]phosphinato}adenosine	adenylyl-molybdopterin(3-)	XJXFAXLUOKQPAQ-YPRLVJTJSA-K	adenylyl-molybdopterin	adenylated molybdopterin(3-)	[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)O2	721.53400	C20H23N10O12P2S2				metacyc	CPD-8122;	;formula	C20H23N10O12P2S2;	;pmid	15504727	15632135
chebi:63420				UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine		FUUMLYWEEZBCQR-NAGKVERXSA-N	InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1	uridine 5'-[3-(2-acetamido-4-amino-2,4,6-trideoxy-beta-L-altropyranosyl) dihydrogen diphosphate]	590.36950	C17H28N4O15P2	C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1N		chebi:35262		pmid	16421095	16286454;	;formula	C17H28N4O15P2
chebi:48115				1,2,4-trinitrobenzene		C6H3N3O6	1,2,4-trinitrobenzene	OJJRABFYHOHGGU-UHFFFAOYSA-N	[O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)[N+]([O-])=O	1,2,4-Trinitrobenzol	InChI=1S/C6H3N3O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H	213.10450		chebi:48110		cas	610-31-1;	;beilstein	802072;	;formula	C6H3N3O6
chebi:40673		chebi:35229	chebi:40668		L-2-amino-3-oxobutanoic acid		(S)-2-Amino-3-oxobutanoic acid	SAUCHDKDCUROAO-VKHMYHEASA-N	L-2-Amino-3-oxobutanoic acid	L-2-Amino-3-oxobutanoate	(2S)-2-amino-3-oxobutanoic acid	InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1	CC(=O)[C@H](N)C(O)=O	C4H7NO3	2-AMINO-3-KETOBUTYRIC ACID	L-2-Amino-acetoacetate	117.10332		chebi:17844	chebi:83822		drugbank	DB03915;	;pdbechem	AKB;	;kegg	C03508;	;formula	C4H7NO3	117.10332;	;lipid_maps_instance	LMFA01060172
chebi:52825				DY-676(1-)		C42H45N2O9S2	3-(3-carboxypropyl)-2-[3-(9-ethyl-6,8,8-trimethyl-2-phenyl-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl)prop-2-en-1-ylidene]-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate	785.94500	InChI=1S/C42H46N2O9S2/c1-6-44-36-26-38-33(25-32(36)28(2)27-41(44,3)4)30(23-37(53-38)29-13-8-7-9-14-29)15-10-16-39-42(5,20-11-17-40(45)46)34-24-31(55(50,51)52)18-19-35(34)43(39)21-12-22-54(47,48)49/h7-10,13-16,18-19,23-27H,6,11-12,17,20-22H2,1-5H3,(H2-,45,46,47,48,49,50,51,52)/p-1	[H]C(=C([H])c1cc([o+]c2cc3N(CC)C(C)(C)C=C(C)c3cc12)-c1ccccc1)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O	MUBMAAKLVCZOOD-UHFFFAOYSA-M		chebi:33554		formula	C42H45N2O9S2
chebi:5369				glabridin		324.37040	C20H20O4	LBQIJVLKGVZRIW-ZDUSSCGKSA-N	4-[(3R)-8,8-dimethyl-3,4-dihydro-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]benzene-1,3-diol	CC1(C)Oc2ccc3C[C@@H](COc3c2C=C1)c1ccc(O)cc1O	InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1				wikipedia	Glabridin;	;kegg	C10421;	;hmdb	HMDB34188;	;formula	C20H20O4;	;lipid_maps_instance	LMPK12080012;	;cas	59870-68-7;	;reaxys	7141956;	;knapsack	C00002529;	;pmid	24361284	25737160
chebi:74387				Ala-Gln zwitterion		L-alanyl-L-glutamine	alanylglutamine zwitterion	InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1	(2S)-5-amino-2-{[(2S)-2-azaniumylpropanoyl]amino}-5-oxopentanoate	L-alanyl-L-glutamine zwitterion	217.22240	C[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C([O-])=O	AQ zwitterion	C8H15N3O4	L-Ala-L-Gln zwitterion	HJCMDXDYPOUFDY-WHFBIAKZSA-N		chebi:60466		metacyc	CPD-13403;	;formula	C8H15N3O4
chebi:107325				3-[(4-methoxyphenyl)methylidene]-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one		C23H18O3	342.388	LBUIGFCPSGJSAD-UHFFFAOYSA-N	InChI=1S/C23H18O3/c1-25-18-13-11-16(12-14-18)15-20-22(24)19-9-5-6-10-21(19)26-23(20)17-7-3-2-4-8-17/h2-15,23H,1H3	COC1=CC=C(C=C1)C=C2C(OC3=CC=CC=C3C2=O)C4=CC=CC=C4		chebi:28863		lincs	LSM-18679;	;formula	C23H18O3
chebi:39188				bensultap		nereistoxin dibenzenesulfonate	S,S'-2-dimethylaminotrimethylene di(benzenethiosulfonate)	S,S'-[2-(dimethylamino)propane-1,3-diyl] dibenzenesulfonothioate	CN(C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1	YFXPPSKYMBTNAV-UHFFFAOYSA-N	Bensultap	S,S'-(2-(dimethylamino)trimethylene)bis(benzenethiosulfonate)	C17H21NO4S4	InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3	431.61698	S,S'-2-dimethylaminotrimethylene di(benzenethiosulphonate)	S,S'-(2-(dimethylamino)-1,3-propanediyl)dibenzenesulfothioate	thiobenzenesulfonic acid S,S'-(2-(dimethylamino)trimethylene) ester				cas	17606-31-4;	;beilstein	2228033;	;kegg	C18563;	;formula	C17H21NO4S4
chebi:84923				18-methylicosan-1-ol		JVFQCAXVWLGMLD-UHFFFAOYSA-N	C21H44O	18-methylicosan-1-ol	InChI=1S/C21H44O/c1-3-21(2)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22/h21-22H,3-20H2,1-2H3	312.57350	CCC(C)CCCCCCCCCCCCCCCCCO		chebi:77396		formula	C21H44O
chebi:102610				2-[(3R,6aS,8S,10aS)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-phenylethyl)acetamide		CXJRMLHIKXWLHJ-WSOYEBOPSA-N	C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC=C(C=C3)Cl)O)O[C@@H]1CC(=O)NCCC4=CC=CC=C4	InChI=1S/C26H33ClN2O4/c27-21-8-6-20(7-9-21)15-29-16-22(30)17-32-18-25-24(29)11-10-23(33-25)14-26(31)28-13-12-19-4-2-1-3-5-19/h1-9,22-25,30H,10-18H2,(H,28,31)/t22-,23+,24+,25-/m1/s1	473.005	C26H33ClN2O4				lincs	LSM-13957;	;formula	C26H33ClN2O4
chebi:101940				LSM-13301		InChI=1S/C28H39N3O5/c1-30-18-24-23(34-3)11-10-21(36-24)12-15-35-26-20(17-29)8-7-9-22(26)27(33)31(2)19-28(16-25(30)32)13-5-4-6-14-28/h7-9,21,23-24H,4-6,10-16,18-19H2,1-3H3/t21-,23+,24+/m0/s1	NNLRSZHLKPFWRY-QPTUXGOLSA-N	CN1C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N(CC4(CCCCC4)CC1=O)C)C#N)OC	C28H39N3O5	497.627		chebi:35618		lincs	LSM-13301;	;formula	C28H39N3O5
chebi:112451				2-[2-methoxy-4-[2-(8-nitro-2-quinolinyl)ethenyl]phenoxy]acetic acid		PTOFYNLLKNLRKG-UHFFFAOYSA-N	COC1=C(C=CC(=C1)C=CC2=NC3=C(C=CC=C3[N+](=O)[O-])C=C2)OCC(=O)O	C20H16N2O6	380.352	InChI=1S/C20H16N2O6/c1-27-18-11-13(6-10-17(18)28-12-19(23)24)5-8-15-9-7-14-3-2-4-16(22(25)26)20(14)21-15/h2-11H,12H2,1H3,(H,23,24)		chebi:25384		lincs	LSM-23863;	;formula	C20H16N2O6
chebi:113799				4,4,4-trifluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		MJOLMSVGHZLLLZ-AHIWAGSCSA-N	InChI=1S/C20H28F3N3O4/c1-12-10-26(13(2)11-27)19(29)15-8-14(25-18(28)6-7-20(21,22)23)4-5-16(15)30-17(12)9-24-3/h4-5,8,12-13,17,24,27H,6-7,9-11H2,1-3H3,(H,25,28)/t12-,13+,17-/m0/s1	C20H28F3N3O4	431.450	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CNC)[C@H](C)CO				lincs	LSM-25231;	;formula	C20H28F3N3O4
chebi:99637				LSM-11016		C[C@H](C1=CC=CC=C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@H]2N3CCC(F)(F)F)CO	LOVSINJIWNBKBE-VSBLDFDESA-N	449.467	C23H26F3N3O3	InChI=1S/C23H26F3N3O3/c1-14(15-6-3-2-4-7-15)27-22(32)20-16(13-30)18-12-29-17(8-5-9-19(29)31)21(20)28(18)11-10-23(24,25)26/h2-9,14,16,18,20-21,30H,10-13H2,1H3,(H,27,32)/t14-,16+,18+,20-,21-/m1/s1		chebi:46770		lincs	LSM-11016;	;formula	C23H26F3N3O3
chebi:63703				(-)-delta-cadinene		204.35110	(1R,8aS)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene	(-)-delta-cadinene	(1R,8aS)-4,7-dimethyl-1-isopropyl-1,2,3,5,6,8a-hexahydronaphthalene	[H][C@]12C=C(C)CCC1=C(C)CC[C@@H]2C(C)C	FUCYIEXQVQJBKY-UKRRQHHQSA-N	C15H24	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m1/s1				pmid	21276937;	;formula	C15H24;	;reaxys	2501562
chebi:71553		chebi:91285		beta-D-Manp-(1->4)-beta-D-GlcpNAc		2-acetamido-2-deoxy-4-O-beta-D-mannopyranosyl-beta-D-glucopyranose	C14H25NO11	beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosamine	Manbeta1-4GlcNAcbeta	KFEUJDWYNGMDBV-JVHZDDNZSA-N	InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10+,11+,12-,13-,14+/m1/s1	beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	383.34840	Manb1-4GlcNAcb	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O	beta-D-Man-(1->4)-beta-D-GlcNAc		chebi:76821		pmid	19443021	25568069;	;formula	C14H25NO11
chebi:49303				2-hydroxyadipoyl-CoA		911.66072	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)CCCC(O)=O	InChI=1S/C27H44N7O20P3S/c1-27(2,21(40)24(41)30-7-6-16(36)29-8-9-58-26(42)14(35)4-3-5-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-20(53-55(43,44)45)19(39)25(52-15)34-13-33-18-22(28)31-12-32-23(18)34/h12-15,19-21,25,35,39-40H,3-11H2,1-2H3,(H,29,36)(H,30,41)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14?,15-,19-,20-,21+,25-/m1/s1	beta-hydroxyadipoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxy-2-hydroxypentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	DZNDBGBQXVQBCM-XMWLYHNJSA-N	C27H44N7O20P3S		chebi:62618		pmid	21434666;	;formula	C27H44N7O20P3S
chebi:101417				2-[(1R,3R,4aS,9aR)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		ALHQUDNRSCILRO-GUBFDYSESA-N	C24H35N3O5	445.553	CCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCCC4	InChI=1S/C24H35N3O5/c1-2-10-25-22(29)13-17-12-19-18-11-16(27-24(30)26-15-6-4-3-5-7-15)8-9-20(18)32-23(19)21(14-28)31-17/h8-9,11,15,17,19,21,23,28H,2-7,10,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,19+,21-,23-/m1/s1				lincs	LSM-12780;	;formula	C24H35N3O5
chebi:66618				nepalensinol F		InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51-,52-,53+,54+,55-,56-/m1/s1	[H][C@@]12[C@H](Oc3cc(O)cc(c13)[C@]([H])([C@H](c1ccc(O)cc1)c1c(O)cc(O)cc21)[C@@]1([H])[C@H](c2ccc(O)cc2)c2c(O)cc(O)cc2[C@]2([H])[C@H](Oc3cc(O)cc1c23)c1ccc(O)cc1)c1ccc(O)cc1	C56H42O12	906.92550	(1S,1'S,6S,6'S,7R,7'R,11bS,11b'S)-1,1',7,7'-tetrakis(4-hydroxyphenyl)-1,1',6,6',7,7',11b,11b'-octahydro-6,6'-bi-2-oxadibenzo[cd,h]azulene-4,4',8,8',10,10'-hexol	YQQUILZPDYJDQJ-RNDSKEHMSA-N		chebi:37407		pmid	16508191;	;formula	C56H42O12;	;reaxys	10415816
chebi:73654				Thr-Ala-Ala		C10H19N3O5	T-A-A	C[C@@H](O)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O	IGROJMCBGRFRGI-YTLHQDLWSA-N	TAA	261.27500	InChI=1S/C10H19N3O5/c1-4(8(15)13-5(2)10(17)18)12-9(16)7(11)6(3)14/h4-7,14H,11H2,1-3H3,(H,12,16)(H,13,15)(H,17,18)/t4-,5-,6+,7-/m0/s1	L-Thr-L-Ala-L-Ala	L-threonyl-L-alanyl-L-alanine		chebi:47923		formula	C10H19N3O5
chebi:48527				(S)-hydratropic acid		(2S)-2-phenylpropanoic acid	(S)-alpha-methylbenzeneacetic acid	InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m0/s1	C9H10O2	(S)-2-phenylpropanoic acid	(+)-Hydratropasaeure	C[C@H](C(O)=O)c1ccccc1	150.17450	YPGCWEMNNLXISK-ZETCQYMHSA-N	(+)-hydratropic acid		chebi:48526		beilstein	4292113	2044507;	;cas	7782-24-3;	;gmelin	1521971;	;formula	C9H10O2
chebi:109398				N-[2-(2,3,4-trimethoxyphenyl)ethyl]-2-pyrazolo[1,5-a]pyridinecarboxamide		COC1=C(C(=C(C=C1)CCNC(=O)C2=NN3C=CC=CC3=C2)OC)OC	355.388	C19H21N3O4	InChI=1S/C19H21N3O4/c1-24-16-8-7-13(17(25-2)18(16)26-3)9-10-20-19(23)15-12-14-6-4-5-11-22(14)21-15/h4-8,11-12H,9-10H2,1-3H3,(H,20,23)	YGVJIWOUUZVPAG-UHFFFAOYSA-N				lincs	LSM-20796;	;formula	C19H21N3O4
chebi:104659				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide		C30H44FN3O6S	MEJMTXOOFVGIJM-NBOGMJGSSA-N	InChI=1S/C30H44FN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22-,23+,29+/m1/s1	593.752	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F		chebi:24995		lincs	LSM-16022;	;formula	C30H44FN3O6S
chebi:106400				N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-(1-piperidinyl)propanamide		C28H42N4O4	VKSOWNIUNHUMMN-SLSDLSHTSA-N	InChI=1S/C28H42N4O4/c1-5-6-8-11-23-16-24-27(29-17-23)36-25(21(2)18-32(28(24)35)22(3)20-33)19-30(4)26(34)12-15-31-13-9-7-10-14-31/h16-17,21-22,25,33H,5-7,9-10,12-15,18-20H2,1-4H3/t21-,22+,25+/m1/s1	CCCC#CC1=CC2=C(N=C1)O[C@H]([C@@H](CN(C2=O)[C@@H](C)CO)C)CN(C)C(=O)CCN3CCCCC3	498.659				lincs	LSM-17759;	;formula	C28H42N4O4
chebi:76285				(R)-vedaprofen		VZUGVMQFWFVFBX-CYBMUJFWSA-N	(2R)-2-(4-cyclohexyl-1-naphthyl)propanoic acid	InChI=1S/C19H22O2/c1-13(19(20)21)15-11-12-16(14-7-3-2-4-8-14)18-10-6-5-9-17(15)18/h5-6,9-14H,2-4,7-8H2,1H3,(H,20,21)/t13-/m1/s1	(R)-4-cyclohexyl-alpha-methyl-1-naphthaleneacetic acid	282.37680	C19H22O2	C[C@@H](C(O)=O)c1ccc(C2CCCCC2)c2ccccc12		chebi:76284		formula	C19H22O2
chebi:33222				corrole		LYNARWYQOUZXDY-MXCYJBDUSA-N	298.34142	c1cc2nc1cc1ccc(cc3ccc(cc4ccc2[nH]4)[nH]3)[nH]1	InChI=1S/C19H14N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h1-11,20-22H/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,19-18-	corrole	C19H14N4	octadehydrocorrin		chebi:23393		beilstein	1150134;	;reaxys	14648833	1150134;	;formula	C19H14N4
chebi:107814				N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-pyrazinecarboxamide		270.311	InChI=1S/C13H10N4OS/c1-17-10-4-2-3-5-11(10)19-13(17)16-12(18)9-8-14-6-7-15-9/h2-8H,1H3	CN1C2=CC=CC=C2SC1=NC(=O)C3=NC=CN=C3	C13H10N4OS	AJJVYQIKDIKLAT-UHFFFAOYSA-N				lincs	LSM-19191;	;formula	C13H10N4OS
chebi:48414				(1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexyl (2E)-3-(4-methoxyphenyl)acrylate		VZXWJOQUYPNRPF-JUVJZELASA-N	428.56100	C26H36O5	[H]C(=O)[C@H]1CC[C@@H](OC(=O)\\C=C\\c2ccc(OC)cc2)[C@@H](OC)[C@@H]1\\C(C)=C\\CCC(C)C	InChI=1S/C26H36O5/c1-18(2)7-6-8-19(3)25-21(17-27)12-15-23(26(25)30-5)31-24(28)16-11-20-9-13-22(29-4)14-10-20/h8-11,13-14,16-18,21,23,25-26H,6-7,12,15H2,1-5H3/b16-11+,19-8+/t21-,23-,25-,26-/m1/s1	(1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexyl (2E)-3-(4-methoxyphenyl)prop-2-enoate	1(R)-2(S)-3(S)-4(S)-3-(4-methoxy-phenyl)-acrylic acid 3-(1,5-dimethyl- hex-1-enyl)-4- formyl-2-methoxy-cyclohexyl ester		chebi:17478	chebi:51702		patent	FR2872511;	;reaxys	9954516;	;formula	C26H36O5
chebi:94617				(2R)-2-[[oxo-(4-propan-2-ylcyclohexyl)methyl]amino]-3-phenylpropanoic acid		CC(C)C1CCC(CC1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)O	InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15?,16?,17-/m1/s1	317.423	OELFLUMRDSZNSF-OFLPRAFFSA-N	C19H27NO3				lincs	LSM-5555;	;formula	C19H27NO3
chebi:97709				LSM-9088		C25H35N3O4	GAIIVBPAQZZTRV-LGKPFJOYSA-N	441.564	InChI=1S/C25H35N3O4/c1-26(2)25(31)22-19(15-29)21-14-28-20(8-7-18(24(28)30)17-5-3-4-6-17)23(22)27(21)13-16-9-11-32-12-10-16/h5,7-8,16,19,21-23,29H,3-4,6,9-15H2,1-2H3/t19-,21-,22+,23+/m1/s1	CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CCCC4)[C@@H]1N2CC5CCOCC5)CO		chebi:46770		lincs	LSM-9088;	;formula	C25H35N3O4
chebi:7				(+)-car-3-ene		(+)-Delta(3)-carene	136.23404	(1S)-(+)-3-carene	(+)-alpha-carene	(1S,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene	Isodiprene	BQOFWKZOCNGFEC-BDAKNGLRSA-N	[H][C@@]12CC=C(C)C[C@]1([H])C2(C)C	(1S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene	InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1	(+)-car-3-ene	(1S,6R)-(+)-3-carene	1alpha,6alpha-car-3-ene	C10H16	(+)-3-Carene	(S)-(+)-3-carene		chebi:35661		beilstein	4229885	1902767;	;kegg	C11382;	;gmelin	663435;	;formula	C10H16;	;lipid_maps_instance	LMPR0102120021;	;cas	498-15-7;	;reaxys	1902767;	;pmid	22183881	22277889	8373196;	;knapsack	C00011044;	;metacyc	CPD-8756
chebi:133034				yanuthone L		ULUIYCOUZXIMPX-XXMQOAAMSA-N	C24H34O5	(1R,2R,6R)-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl acetate	402.525	C1(C=C([C@H]([C@@H]2[C@@]1(C/C=C(/CC/C=C(/CC/C=C(/CO)\\C)\\C)\\C)O2)OC(C)=O)C)=O	InChI=1S/C24H34O5/c1-16(9-7-11-18(3)15-25)8-6-10-17(2)12-13-24-21(27)14-19(4)22(23(24)29-24)28-20(5)26/h8,11-12,14,22-23,25H,6-7,9-10,13,15H2,1-5H3/b16-8+,17-12+,18-11+/t22-,23-,24+/m1/s1	yanuthone-L		chebi:47622	chebi:15734	chebi:133075		reaxys	27991880;	;formula	C24H34O5;	;pmid	25293978
chebi:123574				1-(1,3-benzodioxol-5-yl)-3-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]urea		C26H30N4O6	JSIXEHNVWQRETH-HFMPRLQTSA-N	InChI=1S/C26H30N4O6/c31-16-24-21(28-26(33)27-18-6-9-22-23(14-18)35-17-34-22)8-7-20(36-24)15-25(32)30-12-10-29(11-13-30)19-4-2-1-3-5-19/h1-9,14,20-21,24,31H,10-13,15-17H2,(H2,27,28,33)/t20-,21-,24-/m0/s1	C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@@H]3C=C[C@@H]([C@@H](O3)CO)NC(=O)NC4=CC5=C(C=C4)OCO5	494.541				lincs	LSM-35016;	;formula	C26H30N4O6
chebi:48974				3-nitroanisoles		COc1c([*])c(c([*])c([*])c1[*])[N+]([O-])=O	C7H3NO3R4		chebi:48721		formula	C7H3NO3R4
chebi:76185				stearidonoyl bioconjugate		stearidonoyl-R	(6Z,9Z,12Z,15Z)-octadecatetraenoic acid bioconjugate	stearidonic acid bioconjugate	(6Z,9Z,12Z,15Z)-octadecatetraenoyl-R	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC([*])=O	C18H27OR	(6Z,9Z,12Z,15Z)-octadecatetraenoyl bioconjugate				formula	C18H27OR
chebi:130399				3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@H](C)CO	InChI=1S/C27H43N5O5/c1-17(2)28-26(35)29-21-11-12-23-22(13-21)25(34)32(19(4)16-33)14-18(3)24(37-23)15-31(5)27(36)30-20-9-7-6-8-10-20/h11-13,17-20,24,33H,6-10,14-16H2,1-5H3,(H,30,36)(H2,28,29,35)/t18-,19+,24+/m0/s1	C27H43N5O5	517.662	ZJSYKXMVEOUFIY-XLNZFTOWSA-N		chebi:35618		lincs	LSM-41948;	;formula	C27H43N5O5
chebi:99659				3-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-pyrrolidinyl)ethylamino]ethyl]-3-oxanyl]benzamide		407.480	InChI=1S/C21H30FN3O4/c22-16-5-3-4-15(12-16)21(28)24-18-7-6-17(29-19(18)14-26)13-20(27)23-8-11-25-9-1-2-10-25/h3-5,12,17-19,26H,1-2,6-11,13-14H2,(H,23,27)(H,24,28)/t17-,18-,19+/m0/s1	C21H30FN3O4	DCVAKYLGJMAIQD-GBESFXJTSA-N	C1CCN(C1)CCNC(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F				lincs	LSM-11038;	;formula	C21H30FN3O4
chebi:101659				(3S)-2-[(S)-tert-butylsulfinyl]-N-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-4-[3-(3-pyridinyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CN=CC=C4)C(=O)NCC5=CC=CC=C5F	YOONRACURWGVIS-VELXTTODSA-N	InChI=1S/C32H33FN4O3S/c1-32(2,3)41(40)37-20-25-17-27(31(39)35-19-24-8-4-5-12-26(24)33)36-30(29(25)28(37)13-15-38)22-10-6-9-21(16-22)23-11-7-14-34-18-23/h4-12,14,16-18,28,38H,13,15,19-20H2,1-3H3,(H,35,39)/t28-,41-/m0/s1	572.695	C32H33FN4O3S				lincs	LSM-13022;	;formula	C32H33FN4O3S
chebi:105552				N-[(3-methoxyphenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-3-piperidinecarboxamide		436.484	C19H24N4O6S	CC1=C(C(=O)NC(=O)N1)S(=O)(=O)N2CCCC(C2)C(=O)NCC3=CC(=CC=C3)OC	BKTJMVLGAXUUAB-UHFFFAOYSA-N	InChI=1S/C19H24N4O6S/c1-12-16(18(25)22-19(26)21-12)30(27,28)23-8-4-6-14(11-23)17(24)20-10-13-5-3-7-15(9-13)29-2/h3,5,7,9,14H,4,6,8,10-11H2,1-2H3,(H,20,24)(H2,21,22,25,26)		chebi:48592		lincs	LSM-16915;	;formula	C19H24N4O6S
chebi:2125				5-Substituted dCMP		306.190	Nc1nc(=O)n(cc1[*])[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1	5-Substituted dCMP	C9H13N3O7PR				kegg	C02654;	;formula	C9H13N3O7PR
chebi:122110				3-(1-azepanylazo)benzoic acid		C13H17N3O2	247.293	OJPBMUUZGYZDMW-UHFFFAOYSA-N	InChI=1S/C13H17N3O2/c17-13(18)11-6-5-7-12(10-11)14-15-16-8-3-1-2-4-9-16/h5-7,10H,1-4,8-9H2,(H,17,18)	C1CCCN(CC1)N=NC2=CC=CC(=C2)C(=O)O		chebi:22723		lincs	LSM-33553;	;formula	C13H17N3O2
chebi:62138				2'-O-sulfo-2-O-tetracosanoyl-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha,alpha-trehalose		CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C(\\C)=C\\[C@@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(O)(=O)=O	NSNRNZOEBYBEBY-ZTTPXEDBSA-N	C64H120O16S	1177.69300	InChI=1S/C64H120O16S/c1-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-55(67)77-61-59(57(69)54(48-66)76-64(61)79-63-60(80-81(72,73)74)58(70)56(68)53(47-65)75-63)78-62(71)52(6)46-51(5)45-50(4)44-49(3)42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-2/h46,49-51,53-54,56-61,63-66,68-70H,7-45,47-48H2,1-6H3,(H,72,73,74)/b52-46+/t49-,50-,51-,53+,54+,56+,57+,58-,59-,60+,61+,63+,64+/m0/s1	2-O-tetracosanoyl-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside		chebi:26829		pmid	19454700;	;formula	C64H120O16S
chebi:88890				TG(18:2(9Z,12Z)/14:0/18:2(9Z,12Z))[iso3]		TG(18:2w6/14:0/18:2w6)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O	827.312	InChI=1S/C53H94O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,50H,4-15,18,21-23,28-49H2,1-3H3/b19-16-,20-17-,26-24-,27-25-	TAG(18:2/14:0/18:2)	Triacylglycerol	TAG(50:4)	JZVVUGYNBNZRQI-ZBTSZJFVSA-N	Tracylglycerol(18:2w6/14:0/18:2w6)	1-Linoleoyl-2-myristoyl-3-linoleoyl-glycerol	TAG(18:2n6/14:0/18:2n6)	Tracylglycerol(18:2/14:0/18:2)	Tracylglycerol(18:2n6/14:0/18:2n6)	TG(18:2n6/14:0/18:2n6)	TG(18:2/14:0/18:2)	Tracylglycerol(50:4)	3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(tetradecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate	TG(50:4)	Triglyceride	C53H94O6	TAG(18:2w6/14:0/18:2w6)		chebi:17855		hmdb	HMDB10470;	;pmid	20671299;	;formula	C53H94O6
chebi:103567				N-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3	610.785	IEZOTXDZAGKSTL-KUXNCQQFSA-N	InChI=1S/C34H50N4O6/c1-23(2)35-34(42)36-28-15-16-30-29(19-28)33(41)38(25(4)22-39)20-24(3)31(43-17-11-10-12-26(5)44-30)21-37(6)32(40)18-27-13-8-7-9-14-27/h7-9,13-16,19,23-26,31,39H,10-12,17-18,20-22H2,1-6H3,(H2,35,36,42)/t24-,25-,26-,31+/m1/s1	C34H50N4O6		chebi:24995		lincs	LSM-14911;	;formula	C34H50N4O6
chebi:82842				N-octanoylphytosphingosine		443.70330	N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octanamide	XQNJLWJVISBYSS-GSLIJJQTSA-N	C26H53NO4	InChI=1S/C26H53NO4/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-24(29)26(31)23(22-28)27-25(30)21-19-16-8-6-4-2/h23-24,26,28-29,31H,3-22H2,1-2H3,(H,27,30)/t23-,24+,26-/m0/s1	N-capryloylphytosphingosine	N-octanoyl-4-hydroxysphinganine	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCC	Cer(t18:0/8:0)	N-caprylylphytoceramide		chebi:31998		reaxys	9885224;	;formula	C26H53NO4
chebi:121964				8-(dimethylamino)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one		C9H13N3OS	211.285	InChI=1S/C9H13N3OS/c1-11(2)7-6-8(13)12-4-3-5-14-9(12)10-7/h6H,3-5H2,1-2H3	GFUSIYBQDRVGCD-UHFFFAOYSA-N	CN(C)C1=CC(=O)N2CCCSC2=N1		chebi:35683		lincs	LSM-33407;	;formula	C9H13N3OS
chebi:30202				phosphorus pentafluoride		InChI=1S/F5P/c1-6(2,3,4)5	pentafluoridophosphorus	phosphorus(V) fluoride	125.96578	PF5	[PF5]	OBCUTHMOOONNBS-UHFFFAOYSA-N	pentafluoro-lambda(5)-phosphane	phosphorus pentafluoride	F5P	FP(F)(F)(F)F				cas	7647-19-0;	;gmelin	2397;	;formula	F5P
chebi:86691				lignin cw compound-140		532.194461844	InChI=1S/C27H32O11/c1-15(35-17(3)29)20-8-10-23(24(12-20)32-6)38-26(14-34-16(2)28)27(37-19(5)31)21-9-11-22(36-18(4)30)25(13-21)33-7/h8-13,15,26-27H,14H2,1-7H3	C27H32O11	CC(C=1C=CC(=C(C1)OC)OC(COC(C)=O)C(C=2C=CC(=C(C2)OC)OC(C)=O)OC(C)=O)OC(C)=O	STSCGTJENSEZFQ-UHFFFAOYSA-N				formula	C27H32O11
chebi:76389				(3R,13Z)-3-hydroxydocosenoyl-CoA(4-)		FIPHCVZAQUEADL-OFJXWJRPSA-J	1100.05400	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,13Z)-3-hydroxydocos-13-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	CCCCCCCC\\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C43H72N7O18P3S	(R)-3-OH-C22:1(omega-9)-CoA(4-)	(3R)-hydroxy-(13Z)-docosenoyl-CoA	InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-32,36-38,42,51,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b12-11-/t31-,32-,36-,37-,38+,42-/m1/s1	(3R,13Z)-3-hydroxydocosenoyl-coenzyme A(4-)		chebi:84948	chebi:57319	chebi:65102		formula	C43H72N7O18P3S
chebi:101718				N-[(2R,3S)-4-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide		464.580	C22H32N4O5S	SBBAPVWHPDIFCH-WFXMLNOXSA-N	InChI=1S/C22H32N4O5S/c1-16-6-8-19(9-7-16)32(29,30)26(18(3)15-27)13-17(2)21(31-5)14-25(4)22(28)20-12-23-10-11-24-20/h6-12,17-18,21,27H,13-15H2,1-5H3/t17-,18-,21-/m0/s1	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H](C)[C@H](CN(C)C(=O)C2=NC=CN=C2)OC)[C@@H](C)CO		chebi:35358		lincs	LSM-13080;	;formula	C22H32N4O5S
chebi:30498				trifluoroberyllate(1-)		[BeF3](-)	trifluoroberyllate(1-)	InChI=1S/Be.3FH/h;3*1H/q+2;;;/p-3	trifluoridoberyllate(1-)	66.00739	BeF3	OGIAHMCCNXDTIE-UHFFFAOYSA-K	F[Be-](F)F	BeF3(-)	BERYLLIUM TRIFLUORIDE ION				cas	19181-26-1;	;pdbechem	BEF;	;gmelin	1520;	;formula	BeF3
chebi:67842				Marinoquinoline D		Oc1ccc(Cc2nc3ccccc3c3cc[nH]c23)cc1	4-(3H-Pyrrolo[2,3-c]quinolin-4-ylmethyl)phenol	InChI=1S/C18H14N2O/c21-13-7-5-12(6-8-13)11-17-18-15(9-10-19-18)14-3-1-2-4-16(14)20-17/h1-10,19,21H,11H2	274.31660	C18H14N2O	IBYIBTVYTZSSQN-UHFFFAOYSA-N				pmid	21456549;	;formula	C18H14N2O
chebi:115225				1-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C22H36N4O4/c1-7-10-23-22(28)24-17-8-9-19-18(11-17)21(27)26(5)13-20(29-6)15(2)12-25(4)16(3)14-30-19/h8-9,11,15-16,20H,7,10,12-14H2,1-6H3,(H2,23,24,28)/t15-,16-,20+/m1/s1	C22H36N4O4	PRQHOYZGRSXLAM-QINHECLXSA-N	420.546	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C)C		chebi:24995		lincs	LSM-26683;	;formula	C22H36N4O4
chebi:52958				calcium green 1(6-)		[O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O	calcium green 1 cation	C43H27Cl2N3O16	[{2-[2-(2-[bis(carboxylatomethyl)amino]-5-{[(2',7'-dichloro-3',6'-dioxido-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbonyl]amino}phenoxy)ethoxy]phenyl}(carboxylatomethyl)amino]acetate	912.59100	InChI=1S/C43H33Cl2N3O16/c44-27-13-25-34(15-31(27)49)63-35-16-32(50)28(45)14-26(35)43(25)24-7-5-21(11-23(24)42(60)64-43)41(59)46-22-6-8-30(48(19-39(55)56)20-40(57)58)36(12-22)62-10-9-61-33-4-2-1-3-29(33)47(17-37(51)52)18-38(53)54/h1-8,11-16,49-50H,9-10,17-20H2,(H,46,59)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/p-6	YSQJDHCDTNBIHZ-UHFFFAOYSA-H	calcium green 1 hexacation		chebi:31624		formula	C43H27Cl2N3O16
chebi:17856		chebi:24304	chebi:5428	chebi:14318		glucuronoxylan 4-O-methyl-D-glucuronate		Glucuronoxylan 4-O-methyl-D-glucuronate	(C6H7O7R)n	4-O-Methylglucuronoxylan	glucuronoxylan 4-O-methyl-D-glucuronate		chebi:33903		kegg	G11623	C04459;	;formula	(C6H7O7R)n
chebi:92428				2-chloro-N-(2-phenyl-5-propyl-3-pyrazolyl)acetamide		C14H16ClN3O	277.750	JFZBHJLHWLTYRN-UHFFFAOYSA-N	CCCC1=NN(C(=C1)NC(=O)CCl)C2=CC=CC=C2	InChI=1S/C14H16ClN3O/c1-2-6-11-9-13(16-14(19)10-15)18(17-11)12-7-4-3-5-8-12/h3-5,7-9H,2,6,10H2,1H3,(H,16,19)				lincs	LSM-2532;	;formula	C14H16ClN3O
chebi:102741				N-[(4R,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide		485.549	C26H32FN3O5	MJQDMCPXEXXQJL-SRGWNRLKSA-N	InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-11-10-19(28-25(32)20-8-6-7-9-22(20)27)12-21(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17+,24-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C		chebi:24995		lincs	LSM-14087;	;formula	C26H32FN3O5
chebi:3323				Calligonine		C[C@H]1NCCc2c1[nH]c1ccccc21	InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/t8-/m1/s1	C12H14N2	Tetrahydroharman	LPIJOZBIVDCQTE-MRVPVSSYSA-N	Calligonine	186.253	Elaeagnine				cas	525-40-6	2254-36-6;	;kegg	C09089;	;knapsack	C00001699;	;formula	C12H14N2
chebi:117398				N-[(1S,3S,4aR,9aS)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C29H27ClN2O7	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=C(C=C6)Cl	CZQHDZKSVGPVAK-HYRFHYEVSA-N	550.988	InChI=1S/C29H27ClN2O7/c30-18-4-1-16(2-5-18)13-31-27(34)12-20-11-22-21-10-19(6-8-23(21)39-28(22)26(14-33)38-20)32-29(35)17-3-7-24-25(9-17)37-15-36-24/h1-10,20,22,26,28,33H,11-15H2,(H,31,34)(H,32,35)/t20-,22+,26-,28-/m0/s1				lincs	LSM-28847;	;formula	C29H27ClN2O7
chebi:62346				L-rhamnopyranose		C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1	L-Mannomethylose	SHZGCJCMOBCMKK-JFNONXLTSA-N	L-Rha	6-Deoxy-L-mannose	164.15650	L-rhamnopyranose	L-rhamnose	C6H12O5	L-(+)-rhamnose		chebi:62345		cas	3615-41-6;	;kegg	C00507;	;pmid	24391831;	;formula	C6H12O5;	;reaxys	1617036
chebi:72962				N-icosanoylsphingosine		XWBWIAOWSABHFI-NUKVNZTCSA-N	N-icosanoylsphing-4-enine	Cer(d18:1/20:0)	N-eicosanoylsphing-4-enine	N-(icosanoyl)ceramide	C38H75NO3	N-(eicosanoyl)ceramide	N-(icosanoyl)sphing-4-enine	N-(eicosanoyl)sphing-4-enine	594.00700	N-eicosanoylsphingosine	N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]icosanamide	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCCCCC	InChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,36-37,40-41H,3-30,32,34-35H2,1-2H3,(H,39,42)/b33-31+/t36-,37+/m0/s1		chebi:52639		hmdb	HMDB04951;	;reaxys	7316231;	;formula	C38H75NO3;	;lipid_maps_instance	LMSP02010007
chebi:119419				LSM-30868		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO	GGYLTZASASDOIP-IQLGONJTSA-N	InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(28-12-8-9-13-29(28)35(32)4)27-11-7-6-10-24(27)21-42-30(22)19-34(3)43(39,40)26-16-14-25(41-5)15-17-26/h6-17,22-23,30,37H,18-21H2,1-5H3/t22-,23-,30-/m1/s1	C33H39N3O6S	605.747		chebi:46867		lincs	LSM-30868;	;formula	C33H39N3O6S
chebi:7645				nuarimol		alpha-(2-chlorophenyl)-alpha-(4-fluorophenyl)-5-pyrimidinemethanol	rac-nuarimol	EL 2289	rac-(2-chlorophenyl)(4-fluorophenyl)pyrimidin-5-ylmethanol	Caswell No. 419G	rac-(R)-(2-chlorophenyl)(4-fluorophenyl)(pyrimidin-5-yl)methanol	Trimidal	C17H12ClFN2O	Guantlet	314.74100	Trimifruit	(RS)-2-chloro-4'-fluoro-alpha-(pyrimidin-5-yl)benzhydryl alcohol	Triminol	EL 228	5-(2-chloro-4'-fluorobenzhydryl)-4-hydroxypyrimidine	(+-)-nuarimol	Murox				cas	63284-71-9;	;kegg	C11185;	;formula	C17H12ClFN2O;	;pesticides	nuarimol;	;agr	IND84094801	IND91056163	IND79082258;	;reaxys	6223667;	;pmid	7822682	16248555	22955670	18810736
chebi:110996				(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		525.724	OPCOPDBCCFUTHV-ZQIPMTRKSA-N	C31H47N3O4	InChI=1S/C31H47N3O4/c1-23-19-34(24(2)22-35)31(36)28-18-27(32(4)5)15-16-29(28)38-25(3)12-10-11-17-37-30(23)21-33(6)20-26-13-8-7-9-14-26/h7-9,13-16,18,23-25,30,35H,10-12,17,19-22H2,1-6H3/t23-,24-,25+,30+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3		chebi:24995		lincs	LSM-22440;	;formula	C31H47N3O4
chebi:60996				(2R)-3-sulfopropanediol		(R)-2,3-dihydroxypropane-1-sulfonic acid	156.15800	InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/t3-/m1/s1	(2R)-2,3-dihydroxypropane-1-sulfonic acid	YPFUJZAAZJXMIP-GSVOUGTGSA-N	C3H8O5S	OC[C@@H](O)CS(O)(=O)=O		chebi:77267		pmid	20150239;	;formula	C3H8O5S
chebi:81505				1,2,3,4,6,7,8-Heptachlorodibenzodioxin		1,2,3,4,6,7,8-HpCDD	Clc1cc2Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Oc2c(Cl)c1Cl	1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin	WCLNVRQZUKYVAI-UHFFFAOYSA-N	425.30600	InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H	C12HCl7O2	PCDD 73				cas	35822-46-9;	;kegg	C18103;	;formula	C12HCl7O2
chebi:63328				4'-hydroxyisoflavones		C15HO3R9	4'-hydroxyisoflavone	Oc1c([*])c([*])c(c([*])c1[*])-c1c([*])oc2c([*])c([*])c([*])c([*])c2c1=O		chebi:38755		pmid	4452353;	;formula	C15HO3R9;	;metacyc	4-Hydroxyisoflavones
chebi:103828				1-[[(4S,5R)-8-(2-cyclopentylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea		CROBQSVNIOLQSN-OSOCVKALSA-N	InChI=1S/C29H35F2N3O5S/c1-19-16-34(20(2)18-35)40(37,38)28-13-10-22(9-8-21-6-4-5-7-21)14-26(28)39-27(19)17-33(3)29(36)32-25-15-23(30)11-12-24(25)31/h10-15,19-21,27,35H,4-7,16-18H2,1-3H3,(H,32,36)/t19-,20-,27-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CCCC3)O[C@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@@H](C)CO	C29H35F2N3O5S	575.669				lincs	LSM-15172;	;formula	C29H35F2N3O5S
chebi:118158				1-(1,3-benzodioxol-5-yl)-3-[(2S,3R,6S)-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		InChI=1S/C21H30N6O5/c1-26(2)10-15-11-27(25-24-15)8-7-16-4-5-17(20(12-28)32-16)23-21(29)22-14-3-6-18-19(9-14)31-13-30-18/h3,6,9,11,16-17,20,28H,4-5,7-8,10,12-13H2,1-2H3,(H2,22,23,29)/t16-,17+,20+/m0/s1	C21H30N6O5	CN(C)CC1=CN(N=N1)CC[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	446.501	JOZKTRAUEBYZEE-SQGPQFPESA-N				lincs	LSM-29607;	;formula	C21H30N6O5
chebi:4489				Diallyl sulfide		C6H10S	3-(prop-2-en-1-ylsulfanyl)prop-1-ene	4-Thia-1,6-heptadiene	3,3'-Thiobis-1-propene, 9CI	InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2	Diallyl sulfide	Thioallyl ether	Allyl sulfide	Diallyl sulphide	Dially monosulfide	Allyl monosulfide	3-(Allylsulfanyl)-1-propene	C=CCSCC=C	UBJVUCKUDDKUJF-UHFFFAOYSA-N	Diallylsulfide	114.210	Diallyl thioether	Diallyl monosulfide	FEMA 2042	Allyl sulphide		chebi:16385		kegg	C08370;	;hmdb	HMDB36491;	;formula	C6H10S;	;cas	592-88-1;	;pmid	24023812;	;knapsack	C00001244
chebi:73221				arabidopside C		InChI=1S/C49H76O17/c1-3-5-11-19-34-31(23-25-36(34)51)17-13-8-7-9-15-21-40(53)61-28-33(64-41(54)22-16-10-14-18-32-24-26-37(52)35(32)20-12-6-4-2)29-62-48-47(60)45(58)43(56)39(66-48)30-63-49-46(59)44(57)42(55)38(27-50)65-49/h5-6,11-12,23-26,31-35,38-39,42-50,55-60H,3-4,7-10,13-22,27-30H2,1-2H3/b11-5-,12-6-/t31?,32?,33-,34?,35?,38-,39-,42+,43+,44+,45+,46-,47-,48-,49+/m1/s1	CC\\C=C/CC1C(CCCCCCCC(=O)OC[C@H](CO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)OC(=O)CCCCCC2C=CC(=O)C2C\\C=C/CC)C=CC1=O	937.11750	C49H76O17	GXTGTCSHGJLVPW-GUDILZOUSA-N		chebi:73153	chebi:28034		pmid	15844959;	;formula	C49H76O17;	;reaxys	21245875	15872049
chebi:9438				Templetine		YUKCLPPRYNXRAF-DXDKGHSRSA-N	Templetine	C1CCC(NC1)[C@@]12C[C@H](C[C@H]3CCCN[C@@H]13)[C@H]1CCCCN1C2	InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16?,17-,18+,19-,20+/m1/s1	317.513	C20H35N3				cas	54274-32-7;	;kegg	C10786;	;knapsack	C00002237;	;formula	C20H35N3
chebi:126115				4-fluoro-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		LNOBJJNUIUOEAB-BTHRYZMCSA-N	C36H48FN3O7S	685.848	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	InChI=1S/C36H48FN3O7S/c1-25-21-40(26(2)24-41)36(42)33-20-30(38-48(43,44)32-16-11-29(37)12-17-32)13-18-34(33)47-27(3)8-6-7-19-46-35(25)23-39(4)22-28-9-14-31(45-5)15-10-28/h9-18,20,25-27,35,38,41H,6-8,19,21-24H2,1-5H3/t25-,26+,27-,35+/m0/s1		chebi:24995		lincs	LSM-37682;	;formula	C36H48FN3O7S
chebi:119182				LSM-30631		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC4=CC=C(C=C4)C)[C@@H](C)CO	516.629	PMCUDQOGLWYNQY-AFKLWXAFSA-N	C31H36N2O5	InChI=1S/C31H36N2O5/c1-21-13-15-25(16-14-21)38-31(36)32(4)18-29-22(2)17-33(23(3)19-34)30(35)28-12-8-7-11-27(28)26-10-6-5-9-24(26)20-37-29/h5-16,22-23,29,34H,17-20H2,1-4H3/t22-,23+,29+/m1/s1		chebi:35618		lincs	LSM-30631;	;formula	C31H36N2O5
chebi:29296				ditritium(.1+)		((3)H2)(.+)	T2	ditritium(.1+)	InChI=1S/H2/h1H/q+1/i1+2T	ZZIJOQHRUPVPQC-JMRXTUGHSA-N	[3H][3H+]	T2(.+)	6.03210	ditritium(1+)		chebi:29293		formula	T2
chebi:121613				N-[[3-(2-furanyl)-2-methylprop-2-enylidene]amino]-3-(2-naphthalenyl)-1H-pyrazole-5-carboxamide		POPNZZMVWVZWBW-UHFFFAOYSA-N	InChI=1S/C22H18N4O2/c1-15(11-19-7-4-10-28-19)14-23-26-22(27)21-13-20(24-25-21)18-9-8-16-5-2-3-6-17(16)12-18/h2-14H,1H3,(H,24,25)(H,26,27)	C22H18N4O2	370.405	CC(=CC1=CC=CO1)C=NNC(=O)C2=CC(=NN2)C3=CC4=CC=CC=C4C=C3				lincs	LSM-33056;	;formula	C22H18N4O2
chebi:127751				N-[(3R,9S,10S)-9-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		656.778	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	InChI=1S/C33H51F3N4O6/c1-22-19-40(23(2)21-41)31(43)27-18-26(37-30(42)15-16-33(34,35)36)13-14-28(27)46-24(3)10-8-9-17-45-29(22)20-39(4)32(44)38-25-11-6-5-7-12-25/h13-14,18,22-25,29,41H,5-12,15-17,19-21H2,1-4H3,(H,37,42)(H,38,44)/t22-,23-,24+,29+/m0/s1	C33H51F3N4O6	VCBFKXUOUMVBRD-PHBCIFJZSA-N		chebi:24995		lincs	LSM-39308;	;formula	C33H51F3N4O6
chebi:40763		chebi:38948	chebi:40755		(R)-albendazole S-oxide		C12H15N3O3S	InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/t19-/m1/s1	CCC[S@@](=O)c1ccc2[nH]c(NC(=O)OC)nc2c1	281.33192	methyl {5-[(R)-propylsulfinyl]-1H-benzimidazol-2-yl}carbamate	VXTGHWHFYNYFFV-LJQANCHMSA-N		chebi:16959		formula	281.33192	C12H15N3O3S
chebi:123250				N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-quinolinecarboxamide		C19H19N3O3S	InChI=1S/C19H19N3O3S/c1-13-8-10-15(12-18(13)26(24,25)22(2)3)20-19(23)17-11-9-14-6-4-5-7-16(14)21-17/h4-12H,1-3H3,(H,20,23)	369.439	REWOYCGJXJSSRQ-UHFFFAOYSA-N	CC1=C(C=C(C=C1)NC(=O)C2=NC3=CC=CC=C3C=C2)S(=O)(=O)N(C)C				lincs	LSM-34692;	;formula	C19H19N3O3S
chebi:86284		chebi:41566		CMP-3-deoxy-beta-D-manno-octulosonic acid		CMP-3-deoxy-D-manno-octulosonate	Nc1ccn([C@@H]2O[C@H](COP(O)(=O)O[C@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H]2O)c(=O)n1	543.37320	InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/t6-,7-,8-,10-,11-,12-,13-,14-,17-/m1/s1	cytidine 5'-[(3-deoxy-beta-D-manno-oct-2-ulopyranosonyl) hydrogen phosphate]	YWWJKULNWGRYAS-UOVSKDHASA-N	C17H26N3O15P	CMP-KDO	CMP-beta-KDO				pdbechem	CMK;	;kegg	C04121;	;formula	C17H26N3O15P	543.37320
chebi:35154				manganese(0)		manganese	Mn	Mnn	54.93805	Mn(0)	PWHULOQIROXLJO-UHFFFAOYSA-N	[Mn]	colloidal manganese	manganese(0)	InChI=1S/Mn				cas	7439-96-5;	;formula	Mn
chebi:95326				1-[(3R,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C35H45FN4O7S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F	684.820	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-35(43)37-28-11-6-5-7-12-28)15-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)48(44,45)30-16-13-27(36)14-17-30/h5-7,11-18,20,24-26,33,41H,8-10,19,21-23H2,1-4H3,(H2,37,38,43)/t24-,25+,26+,33-/m0/s1	GEPQSEIVCGMSGO-DSTDORTESA-N		chebi:24995		lincs	LSM-6684;	;formula	C35H45FN4O7S
chebi:3758				Clonidine hydrochloride		Catapres (TN)	C9H9Cl2N3.HCl	Clonidine hydrochloride				cas	4205-91-8;	;kegg	D00604;	;formula	C9H9Cl2N3.HCl
chebi:66696				metachromin T		(2SS)-6,8-dimethoxy-2-methyl-2-{2-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]ethyl}-2H-chromen-5-ol	KDDVGLFIPJEMAU-ZGNKEGEESA-N	InChI=1S/C23H32O4/c1-15-8-7-10-22(3,16(15)2)12-13-23(4)11-9-17-20(24)18(25-5)14-19(26-6)21(17)27-23/h8-9,11,14,16,24H,7,10,12-13H2,1-6H3/t16-,22-,23-/m1/s1	COc1cc(OC)c2O[C@@](C)(CC[C@@]3(C)CCC=C(C)[C@H]3C)C=Cc2c1O	C23H32O4	372.49780		chebi:35618		chemspider	23076806;	;pmid	18057748;	;formula	C23H32O4;	;reaxys	18556300
chebi:126354				N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]benzenesulfonamide		InChI=1S/C23H31N3O5S/c1-16-13-26(17(2)15-27)23(28)20-12-18(10-11-21(20)31-22(16)14-25(3)4)24-32(29,30)19-8-6-5-7-9-19/h5-12,16-17,22,24,27H,13-15H2,1-4H3/t16-,17+,22+/m0/s1	461.576	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@@H]1CN(C)C)[C@H](C)CO	WIJHLCNCWFONNF-GSHUGGBRSA-N	C23H31N3O5S		chebi:35358		lincs	LSM-37919;	;formula	C23H31N3O5S
chebi:114126				sodium hexanoate		Hexanoic acid, sodium salt	138.140	Sodium n-caproate	Sodium caproate	InChI=1S/C6H12O2.Na/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);/q;+1/p-1	UDWXLZLRRVQONG-UHFFFAOYSA-M	sodium hexanoate	C6H11NaO2	[Na+].CCCCCC([O-])=O	Sodium capronate				cas	10051-44-2;	;reaxys	3631527;	;formula	C6H11NaO2;	;pmid	23871310
chebi:111657				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1-methyl-4-imidazolesulfonamide		C28H34F3N5O5S	DXKOHZBEBBERNQ-XLNZFTOWSA-N	InChI=1S/C28H34F3N5O5S/c1-18-12-36(19(2)16-37)27(38)22-6-5-7-23(33-42(39,40)25-15-35(4)17-32-25)26(22)41-24(18)14-34(3)13-20-8-10-21(11-9-20)28(29,30)31/h5-11,15,17-19,24,33,37H,12-14,16H2,1-4H3/t18-,19+,24+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	609.662		chebi:35358		lincs	LSM-23071;	;formula	C28H34F3N5O5S
chebi:36776				(1S)-bornane-2,5-dione		166.21696	CC1(C)[C@@H]2CC(=O)[C@@]1(C)CC2=O	C10H14O2	UDIUFGIXIGLRSM-LHLIQPBNSA-N	InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m1/s1	(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-dione		chebi:36775		beilstein	2613412;	;formula	C10H14O2
chebi:63547				2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA		C29H42N7O18P3S	ZTMHVINYLDVBNO-FOGVYBFTSA-N	InChI=1S/C29H42N7O18P3S/c1-28(2,23(40)26(41)32-8-6-18(37)31-9-10-58-19(38)11-29-7-4-3-5-17(29)52-29)13-50-57(47,48)54-56(45,46)49-12-16-22(53-55(42,43)44)21(39)27(51-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,39-40H,6,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t16-,17?,21-,22-,23+,27-,29?/m1/s1	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC12OC1C=CC=C2	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ylacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	901.66600		chebi:17984		formula	C29H42N7O18P3S
chebi:113832				(2S,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one		493.563	C26H34F3N3O3	UEVJVAFABFCLJH-YZZKKUAISA-N	InChI=1S/C26H34F3N3O3/c1-17-13-32(18(2)16-33)25(34)21-7-6-8-22(30(3)4)24(21)35-23(17)15-31(5)14-19-9-11-20(12-10-19)26(27,28)29/h6-12,17-18,23,33H,13-16H2,1-5H3/t17-,18+,23+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO				lincs	LSM-25264;	;formula	C26H34F3N3O3
chebi:75843				3-deoxy-L-threo-hex-2-ulopyranosonic acid		O[C@H]1COC(O)(C[C@@H]1O)C(O)=O	C6H10O6	3-deoxy-L-threo-hex-2-ulopyranosonic acid	SQMDJKFNRLCHMW-IUJOKSNGSA-N	178.14000	InChI=1S/C6H10O6/c7-3-1-6(11,5(9)10)12-2-4(3)8/h3-4,7-8,11H,1-2H2,(H,9,10)/t3-,4-,6?/m0/s1		chebi:24963		reaxys	1911400;	;formula	C6H10O6;	;pmid	16879654
chebi:81982				Cinosulfuron		WMLPCIHUFDKWJU-UHFFFAOYSA-N	COCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)nc(OC)n1	413.40600	InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21)	C15H19N5O7S		chebi:35618		cas	94593-91-6;	;kegg	C18818;	;formula	C15H19N5O7S
chebi:123057				N-[(1R,3S,4aR,9aS)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C1CC1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	InChI=1S/C26H28N2O7/c29-12-23-25-19(9-17(34-23)10-24(30)27-11-14-1-2-14)18-8-16(4-6-20(18)35-25)28-26(31)15-3-5-21-22(7-15)33-13-32-21/h3-8,14,17,19,23,25,29H,1-2,9-13H2,(H,27,30)(H,28,31)/t17-,19+,23+,25-/m0/s1	480.511	GLTVTIDBZPANQC-PGFDOFGXSA-N	C26H28N2O7				lincs	LSM-34500;	;formula	C26H28N2O7
chebi:52120				3-(5-chlorobenzoxazol-2-yl)-7-diethylaminocoumarin		InChI=1S/C20H17ClN2O3/c1-3-23(4-2)14-7-5-12-9-15(20(24)26-18(12)11-14)19-22-16-10-13(21)6-8-17(16)25-19/h5-11H,3-4H2,1-2H3	368.81400	C20H17ClN2O3	CBNSBRVOBGWOBM-UHFFFAOYSA-N	Macrolex Fluorescence Yellow 10GN	CCN(CC)c1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1	3-(5-chloro-1,3-benzoxazol-2-yl)-7-(diethylamino)-2H-chromen-2-one				beilstein	1087374;	;cas	35773-43-4;	;formula	C20H17ClN2O3
chebi:82055				Furmecyclox		QTDRLOKFLJJHTG-UHFFFAOYSA-N	C14H21NO3	CON(C1CCCCC1)C(=O)c1cc(C)oc1C	InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3	251.32140		chebi:75606		cas	60568-05-0;	;kegg	C18912;	;formula	C14H21NO3
chebi:121054				6-chloro-N4-[(3,4-dimethoxyphenyl)methylideneamino]pyrimidine-4,5-diamine		COC1=C(C=C(C=C1)C=NNC2=C(C(=NC=N2)Cl)N)OC	307.736	LQYLQIVZSCODTL-UHFFFAOYSA-N	InChI=1S/C13H14ClN5O2/c1-20-9-4-3-8(5-10(9)21-2)6-18-19-13-11(15)12(14)16-7-17-13/h3-7H,15H2,1-2H3,(H,16,17,19)	C13H14ClN5O2		chebi:51681		lincs	LSM-32497;	;formula	C13H14ClN5O2
chebi:28393		chebi:22794	chebi:42813	chebi:10396		beta-D-glucosamine		beta-D-glucosamine	N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	2-amino-2-deoxy-beta-D-glucopyranose	InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1	C6H13NO5	179.17116	beta-D-Glucosamine	D-GLUCOSAMINE	MSWZFWKMSRAUBD-QZABAPFNSA-N		chebi:47977		beilstein	1723616;	;pdbechem	GCS;	;kegg	C08349;	;hmdb	HMDB30091;	;formula	C6H13NO5;	;gmelin	720725;	;cas	14257-69-3	3416-24-8;	;reaxys	1723616;	;metacyc	CPD-12539;	;knapsack	C00001121;	;pmid	24455869	23817094
chebi:127861				(1R)-1'-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		InChI=1S/C27H40N4O3/c1-4-12-28-26(33)31-18-27(16-30(17-27)14-19-8-6-5-7-9-19)24-21-11-10-20(34-3)13-22(21)29(2)25(24)23(31)15-32/h10-11,13,19,23,32H,4-9,12,14-18H2,1-3H3,(H,28,33)/t23-/m0/s1	RGJGMODALZOVRK-QHCPKHFHSA-N	CCCNC(=O)N1CC2(CN(C2)CC3CCCCC3)C4=C([C@@H]1CO)N(C5=C4C=CC(=C5)OC)C	C27H40N4O3	468.633				lincs	LSM-39417;	;formula	C27H40N4O3
chebi:35035				triphenylsilanol		Triphenylsilanol	C18H16OSi	triphenylsilanol	Triphenylhydroxysilane	InChI=1S/C18H16OSi/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H	O[Si](c1ccccc1)(c1ccccc1)c1ccccc1	NLSXASIDNWDYMI-UHFFFAOYSA-N	276.40454	Si(OH)Ph3	hydroxytriphenylsilane				cas	791-31-1;	;beilstein	985007;	;kegg	C14549;	;gmelin	85787;	;formula	C18H16OSi
chebi:84522				2-methoxy-6-(all-trans-nonaprenyl)phenol		C52H80O2	COc1cccc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O	737.19040	2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]phenol	InChI=1S/C52H80O2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)39-40-50-37-20-38-51(54-11)52(50)53/h20-21,23,25,27,29,31,33,35,37-39,53H,12-19,22,24,26,28,30,32,34,36,40H2,1-11H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-39+	2-methoxy-6-(all-trans-nonaprenyl)phenol	XRYXRAOXVPWHHK-SSRAZKMSSA-N		chebi:62731		metacyc	CPD-9866;	;formula	C52H80O2;	;reaxys	2343422
chebi:4040				Cyperaquinone		InChI=1S/C14H10O4/c1-6(2)9-4-8-11(15)10-7(3)5-17-14(10)12(16)13(8)18-9/h4-5H,1H2,2-3H3	Cyperaquinone	C12=C(C(C=3C(C)=COC3C1=O)=O)C=C(O2)C(C)=C	242.227	C14H10O4	KFMPVUGBZZOSGH-UHFFFAOYSA-N		chebi:25830		cas	26962-40-3;	;kegg	C10322;	;knapsack	C00002811;	;formula	C14H10O4
chebi:67163				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta	Fuca1-2Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc	InChI=1S/C48H81N3O35/c1-11-24(61)31(68)33(70)45(74-11)86-41-32(69)25(62)15(5-52)78-48(41)83-38-20(10-57)80-44(23(30(38)67)51-14(4)60)85-40-27(64)17(7-54)77-47(35(40)72)82-37-19(9-56)79-43(22(29(37)66)50-13(3)59)84-39-26(63)16(6-53)76-46(34(39)71)81-36-18(8-55)75-42(73)21(28(36)65)49-12(2)58/h11,15-48,52-57,61-73H,5-10H2,1-4H3,(H,49,58)(H,50,59)(H,51,60)/t11-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28+,29+,30+,31+,32-,33-,34+,35+,36+,37+,38+,39-,40-,41+,42+,43-,44-,45-,46-,47-,48-/m0/s1	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	C48H81N3O35	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	VHZPMDLYJKDNPV-OGBFIVBJSA-N	1260.15580				pmid	19443021	25568069;	;formula	C48H81N3O35
chebi:51066				dapiprazole		RFWZESUMWJKKRN-UHFFFAOYSA-N	5,6,7,8-Tetrahydro-3-(2-(4-(o-tolyl)-1-piperazinyl)ethyl)-s-triazolo(4,3-a)pyridine	dapiprazolum	C19H27N5	Cc1ccccc1N1CCN(CC1)CCc1nnc2CCCCn12	325.45138	dapiprazol	InChI=1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3	3-{2-[4-(2-methylphenyl)piperazin-1-yl]ethyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine	dapiprazole				wikipedia	Dapiprazole;	;beilstein	839674;	;kegg	D07775;	;formula	C19H27N5;	;patent	US4252721	DE2915318;	;cas	72822-12-9;	;drugbank	DB00298
chebi:10724				trans-Dec-2-enoyl-[acp]		trans-Dec-2-enoyl-[acp]	C10H17OSR	CCCCCCC\\C=C\\C(=O)S[*]	trans-Dec-2-enoyl-[acyl-carrier protein]	(2E)-Decenoyl-[acp]	trans-2-Decenoyl-[acyl-carrier protein]				kegg	C05754;	;formula	C10H17OSR
chebi:126997				4-[4-[(6S,7S,8S)-4-(2-cyclopropyl-1-oxoethyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]-N,N-dimethylbenzamide		461.554	UXHPJSJBAOCQQE-PLXFJCCSSA-N	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5CC5	InChI=1S/C27H31N3O4/c1-28(2)27(34)21-11-7-19(8-12-21)18-5-9-20(10-6-18)26-22-14-29(24(32)13-17-3-4-17)15-25(33)30(22)23(26)16-31/h5-12,17,22-23,26,31H,3-4,13-16H2,1-2H3/t22-,23-,26+/m1/s1	C27H31N3O4				lincs	LSM-38560;	;formula	C27H31N3O4
chebi:105500				5-amino-4-[anilino(oxo)methyl]-3-methyl-2-thiophenecarboxylic acid ethyl ester		C15H16N2O3S	InChI=1S/C15H16N2O3S/c1-3-20-15(19)12-9(2)11(13(16)21-12)14(18)17-10-7-5-4-6-8-10/h4-8H,3,16H2,1-2H3,(H,17,18)	CCOC(=O)C1=C(C(=C(S1)N)C(=O)NC2=CC=CC=C2)C	DVFVNLSLZADOIQ-UHFFFAOYSA-N	304.366				lincs	LSM-16863;	;formula	C15H16N2O3S
chebi:116397				N-[3-[3-(1-piperidinylsulfonyl)anilino]-2-quinoxalinyl]benzenesulfonamide		523.630	InChI=1S/C25H25N5O4S2/c31-35(32,20-11-3-1-4-12-20)29-25-24(27-22-14-5-6-15-23(22)28-25)26-19-10-9-13-21(18-19)36(33,34)30-16-7-2-8-17-30/h1,3-6,9-15,18H,2,7-8,16-17H2,(H,26,27)(H,28,29)	JBBGBYPGZPWZBG-UHFFFAOYSA-N	C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC3=NC4=CC=CC=C4N=C3NS(=O)(=O)C5=CC=CC=C5	C25H25N5O4S2				lincs	LSM-27851;	;formula	C25H25N5O4S2
chebi:106053				N'-[(5-methoxy-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-6-oxo-1H-pyridazine-3-carbohydrazide		COC1=CC=CC(=CNNC(=O)C2=NNC(=O)C=C2)C1=O	C13H12N4O4	InChI=1S/C13H12N4O4/c1-21-10-4-2-3-8(12(10)19)7-14-17-13(20)9-5-6-11(18)16-15-9/h2-7,14H,1H3,(H,16,18)(H,17,20)	RXARMWZOLKMNIV-UHFFFAOYSA-N	288.259				lincs	LSM-17414;	;formula	C13H12N4O4
chebi:81201				Uncarine A		368.42630	COC(=O)C1=CO[C@H](C)[C@H]2CN3CC[C@]4([C@@H]3C[C@H]12)C(=O)Nc1ccccc41	C21H24N2O4	JMIAZDVHNCCPDM-DQDWJNSRSA-N	InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13+,14-,18+,21+/m1/s1				cas	6899-73-6;	;kegg	C17593;	;formula	C21H24N2O4
chebi:35247				D-serine zwitterion		D-serine	MTCFGRXMJLQNBG-UWTATZPHSA-N	105.09262	InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1	(2R)-2-ammonio-3-hydroxypropanoate	[NH3+][C@H](CO)C([O-])=O	D-serine zwitterion	C3H7NO3		chebi:35243		metacyc	D-SERINE;	;formula	C3H7NO3
chebi:81192				Bluensidine 6-phosphate		NC(=N)N[C@H]1[C@H](O)[C@@H](OC(N)=O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O	YIKQEDKIDOHFKU-NCGNNJKGSA-N	C8H17N4O9P	344.21570	InChI=1S/C8H17N4O9P/c9-7(10)12-1-2(13)6(20-8(11)16)4(15)3(14)5(1)21-22(17,18)19/h1-6,13-15H,(H2,11,16)(H4,9,10,12)(H2,17,18,19)/t1-,2-,3+,4+,5+,6+/m0/s1				kegg	C17572;	;formula	C8H17N4O9P
chebi:83623				dodecanoyl-AMP(1-)		lauroyl adenylate(1-)	dodecanoyl adenylate(1-)	C12-AMP(1-)	5'-O-[(dodecanoyloxy)phosphinato]adenosine	dodecanoyl-AMP	C22H35N5O8P	InChI=1S/C22H36N5O8P/c1-2-3-4-5-6-7-8-9-10-11-16(28)35-36(31,32)33-12-15-18(29)19(30)22(34-15)27-14-26-17-20(23)24-13-25-21(17)27/h13-15,18-19,22,29-30H,2-12H2,1H3,(H,31,32)(H2,23,24,25)/p-1/t15-,18-,19-,22-/m1/s1	lauroyl-AMP(1-)	528.51630	IKBWVSPLSBIYSK-CIVUBGFFSA-M	CCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12		chebi:83622	chebi:133490		formula	C22H35N5O8P
chebi:115359				3-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C28H39N3O5/c1-7-13-31-16-19(2)26(35-6)17-30(4)28(33)24-12-11-22(15-25(24)36-18-20(31)3)29-27(32)21-9-8-10-23(14-21)34-5/h8-12,14-15,19-20,26H,7,13,16-18H2,1-6H3,(H,29,32)/t19-,20-,26-/m1/s1	CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)OC[C@H]1C)C)OC)C	PRIYVIVOOHHDTI-XMERXJNXSA-N	C28H39N3O5	497.627		chebi:24995		lincs	LSM-26816;	;formula	C28H39N3O5
chebi:108524				4-chloro-3-(1-pyrrolidinylsulfonyl)benzoic acid [2-(butylamino)-2-oxoethyl] ester		InChI=1S/C17H23ClN2O5S/c1-2-3-8-19-16(21)12-25-17(22)13-6-7-14(18)15(11-13)26(23,24)20-9-4-5-10-20/h6-7,11H,2-5,8-10,12H2,1H3,(H,19,21)	BWBDYRRYPYVMET-UHFFFAOYSA-N	C17H23ClN2O5S	402.895	CCCCNC(=O)COC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCC2		chebi:36054		lincs	LSM-19899;	;formula	C17H23ClN2O5S
chebi:96166				N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		MIOBFWIJYZOKSQ-CGQTXMLISA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3OC)O[C@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@@H](C)CO	571.622	InChI=1S/C32H33N3O7/c1-20-16-35(21(2)18-36)32(38)25-13-22(9-10-23-7-5-6-8-26(23)39-4)15-33-30(25)42-29(20)17-34(3)31(37)24-11-12-27-28(14-24)41-19-40-27/h5-8,11-15,20-21,29,36H,16-19H2,1-4H3/t20-,21+,29+/m1/s1	C32H33N3O7				lincs	LSM-7545;	;formula	C32H33N3O7
chebi:62495				D-glucosylsphingosine(1+)		HHJTWTPUPVQKNA-WNCZHHJSSA-O	(2S,3R,4E)-1-(D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-aminium	C24H48NO7	462.64040	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21+,22-,23+,24?/m0/s1				pmid	12649340	19443184	10970788	10951276;	;formula	C24H48NO7
chebi:57824		chebi:25736		oxalurate		oxalurate anion	131.06690	oxalurate	oxalurate(1-)	UWBHMRBRLOJJAA-UHFFFAOYSA-M	NC(=O)NC(=O)C([O-])=O	C3H3N2O4	2-(carbamoylamino)-2-oxoacetate	(carbamoylamino)(oxo)acetate	InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)/p-1		chebi:35179		beilstein	3905016;	;gmelin	1851761;	;formula	C3H3N2O4
chebi:9241		chebi:45692		spironolactone		spironolactonum	[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]33CCC(=O)O3)[C@]1([H])[C@@H](CC1=CC(=O)CC[C@]21C)SC(C)=O	espironolactona	7alpha-(acetylsulfanyl)-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone	Spironolactone	spironolactone	InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1	LXMSZDCAJNLERA-ZHYRCANASA-N	416.57448	spironolattone	C24H32O4S		chebi:51867	chebi:47788	chebi:26766	chebi:51277		wikipedia	Spironolactone;	;beilstein	57767;	;pdbechem	SNL;	;kegg	D00443	C07310;	;hmdb	HMDB14565;	;formula	C24H32O4S;	;patent	US3013012;	;cas	52-01-7;	;drugbank	DB00421;	;reaxys	57767;	;pmid	11300427
chebi:87976				(16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA		(16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-coenzyme A	1248.345	C55H92N7O17P3S	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	InChI=1S/C55H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h8-9,11-12,14-15,17-18,20-21,42-44,48-50,54,65-66H,4-7,10,13,16,19,22-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/b9-8-,12-11-,15-14-,18-17-,21-20-/t44-,48-,49-,50+,54-/m1/s1	DKGVLECOSNIGFF-ZHAZIHDPSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(16Z,19Z,22Z,25Z,28Z)-tetratriaconta-16,19,22,25,28-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}		chebi:61910	chebi:51006		formula	C55H92N7O17P3S
chebi:107135				3-hydroxy-2-naphthalenecarboxylic acid [2-(3,5-dimethyl-1-piperidinyl)-2-oxoethyl] ester		CC1CC(CN(C1)C(=O)COC(=O)C2=CC3=CC=CC=C3C=C2O)C	C20H23NO4	MRZZJIANPBNXMB-UHFFFAOYSA-N	InChI=1S/C20H23NO4/c1-13-7-14(2)11-21(10-13)19(23)12-25-20(24)17-8-15-5-3-4-6-16(15)9-18(17)22/h3-6,8-9,13-14,22H,7,10-12H2,1-2H3	341.402		chebi:25483		lincs	LSM-18489;	;formula	C20H23NO4
chebi:49519		chebi:30806	chebi:49518		12-bromododecanoic acid		C12H23BrO2	279.21382	C12-Br 12:0	12-Brom-dodecansaeure	OC(=O)CCCCCCCCCCCBr	12-bromolauric acid	InChI=1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)	YYKBWYBUCFHYPR-UHFFFAOYSA-N	12-bromo-1-dodecanoic acid	12-bromododecanoic acid	12-Br 12:0		chebi:61709		cas	73367-80-3;	;pdbechem	BRC;	;gmelin	1530040;	;formula	C12H23BrO2	279.21382;	;lipid_maps_instance	LMFA01090007;	;beilstein	1771588;	;drugbank	DB02405;	;reaxys	1771588;	;pmid	9827560	15849199
chebi:65661				3-O-trans-p-coumaroyl actinidic acid		C39H52O7	InChI=1S/C39H52O7/c1-23-15-18-39(34(44)45)20-19-37(5)27(32(39)24(23)2)12-13-30-35(3)21-28(42)33(36(4,22-40)29(35)16-17-38(30,37)6)46-31(43)14-9-25-7-10-26(41)11-8-25/h7-12,14,24,28-30,32-33,40-42H,1,13,15-22H2,2-6H3,(H,44,45)/b14-9+/t24-,28+,29+,30+,32-,33-,35-,36-,37+,38+,39-/m0/s1	632.82600	[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)C(=C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)\\C=C\\c1ccc(O)cc1)[C@@]2(C)CO	IFPMSAOPSQVFLA-VYXVHPRESA-N	3beta-(trans-p-coumaroyl)oxy-2alpha,23-dihydroxyurs-12(13),20(30)-dien-28-oic acid	(2alpha,3beta)-2,23-dihydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ursa-12,20(30)-dien-28-oic acid		chebi:35868	chebi:15734	chebi:35681	chebi:36087		pmid	18481026;	;formula	C39H52O7
chebi:39178				clothianidin		C6H8ClN5O2S	CNC(NCc1cnc(Cl)s1)=N[N+]([O-])=O	249.67800	InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)	PGOOBECODWQEAB-UHFFFAOYSA-N	1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine	CLO		chebi:84773		wikipedia	Clothianidin;	;pesticides	clothianidin;	;pdbechem	CT4;	;kegg	C18508;	;formula	C6H8ClN5O2S;	;beilstein	9196326;	;pmid	22083888	25828917	20824681	21510196	19583978	25835428	20873771	22286500	22025502	22253863	22311678	22235278	22076810	21538459	22290809	21404859	22431174	25839080	22459421;	;reaxys	9196326
chebi:113973				(2S)-2-[(4R,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		418.552	VRPITXDQEALDAT-LLGFUMIMSA-N	InChI=1S/C22H30N2O4S/c1-16-13-24(17(2)15-25)29(26,27)22-11-10-19(18-8-6-5-7-9-18)12-20(22)28-21(16)14-23(3)4/h5-12,16-17,21,25H,13-15H2,1-4H3/t16-,17+,21-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3)O[C@@H]1CN(C)C)[C@@H](C)CO	C22H30N2O4S		chebi:35618		lincs	LSM-25405;	;formula	C22H30N2O4S
chebi:118472				N-[2-[(2S,5R,6S)-5-[[(3-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyridin-4-ylacetamide		C1C[C@H]([C@H](O[C@@H]1CCNC(=O)CC2=CC=NC=C2)CO)NC(=O)NC3=CC(=CC=C3)F	InChI=1S/C22H27FN4O4/c23-16-2-1-3-17(13-16)26-22(30)27-19-5-4-18(31-20(19)14-28)8-11-25-21(29)12-15-6-9-24-10-7-15/h1-3,6-7,9-10,13,18-20,28H,4-5,8,11-12,14H2,(H,25,29)(H2,26,27,30)/t18-,19+,20+/m0/s1	430.473	C22H27FN4O4	CAUJNQQMPJLGLW-XUVXKRRUSA-N				lincs	LSM-29921;	;formula	C22H27FN4O4
chebi:10723				trans-dec-2-enoyl-CoA		3'-phosphoadenosine 5'-[3-(4-{[3-({2-[(2E)-dec-2-noylsulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]	trans-Dec-2-enoyl-CoA	InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b11-10+/t20-,24-,25-,26+,30-/m1/s1	C31H52N7O17P3S	(2E)-2-decenoyl-coenzyme A	2E-decenoyl-coenzyme A	trans-2,3-didehydroacyl-CoA (C10)	MGNBGCRQQFMNBM-YJHHLLFWSA-N	919.76884	trans-dec-2-enoyl-coenzyme A	trans-2-decenoyl-coenzyme A	2-trans-decenoyl-coenzyme A	CCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	2E-decenoyl-CoA	(2E)-Decenoyl-CoA		chebi:61907	chebi:51006		kegg	C05275;	;hmdb	HMDB03948;	;formula	C31H52N7O17P3S;	;lipid_maps_instance	LMFA07050023;	;reaxys	11165744;	;pmid	8439301	1731641
chebi:78255				3alpha-hydroxy-ent-sandaracopimaradiene		288.46750	ATQOOBSXQVRQPY-GNVJSZRZSA-N	C20H32O	ent-sandaracopimaradien-3beta-ol	CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3CC[C@H]12	(3alpha,5beta,9beta,10alpha)-pimara-8(14),15-dien-3-ol	InChI=1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6,13,15-17,21H,1,7-12H2,2-5H3/t15-,16-,17-,19-,20+/m1/s1				reaxys	5276845;	;pmid	23795884;	;formula	C20H32O;	;metacyc	CPD-16610
chebi:38359				(2Z,4Z)-hexa-2,4-dienoic acid		C6H8O2	(2Z,4Z)-hexa-2,4-dienoic acid	(2Z,4Z)-2,4-hexadienoic acid	112.12652	WSWCOQWTEOXDQX-LDIADDGTSA-N	C\\C=C/C=C\\C(O)=O	cis,cis-sorbic acid	InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2-,5-4-		chebi:35962		beilstein	1720451;	;pmid	11206806;	;formula	C6H8O2
chebi:131035				N-[[(2R,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-fluoro-N-propan-2-ylbenzamide		WDEIHSYLMKRAJI-FDFHNCONSA-N	398.471	CC(C)N(C[C@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F	InChI=1S/C23H27FN2O3/c1-15(2)25(23(29)18-9-11-19(24)12-10-18)13-20-22(17-7-5-4-6-8-17)21(14-27)26(20)16(3)28/h4-12,15,20-22,27H,13-14H2,1-3H3/t20-,21-,22+/m0/s1	C23H27FN2O3				lincs	LSM-42583;	;formula	C23H27FN2O3
chebi:88086				(2E,7Z)-hexadecadienoyl-CoA		C37H62N7O17P3S	InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h11-12,16-17,24-26,30-32,36,47-48H,4-10,13-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b12-11-,17-16+/t26-,30-,31-,32+,36-/m1/s1	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/CCC/C=C\\CCCCCCCC)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	trans,cis-2,7-hexadecadienoyl-coenzyme A	1001.914	trans,cis-2,7-hexadecadienoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,7Z)-hexadeca-2,7-dienoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	YQARRKBGBKPBCX-DVZFGLDUSA-N	(2E,7Z)-hexadecadienoyl-coenzyme A		chebi:33184	chebi:51006		formula	C37H62N7O17P3S
chebi:126448				(2R,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-8-[2-(3-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC(=CC=C3)F)O[C@H]1CN(C)CC4CCCC4)[C@@H](C)CO	C29H36FN3O3	QJCUWZPLDSELBK-IZVMNLJQSA-N	493.614	InChI=1S/C29H36FN3O3/c1-20-16-33(21(2)19-34)29(35)26-14-24(12-11-22-9-6-10-25(30)13-22)15-31-28(26)36-27(20)18-32(3)17-23-7-4-5-8-23/h6,9-10,13-15,20-21,23,27,34H,4-5,7-8,16-19H2,1-3H3/t20-,21-,27-/m0/s1				lincs	LSM-38012;	;formula	C29H36FN3O3
chebi:130088				1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		561.673	KYHZFTDIMWCHFE-YHGPEZAFSA-N	InChI=1S/C31H39N5O5/c1-19(2)32-30(39)33-23-13-14-27-25(15-23)29(38)36(21(4)18-37)16-20(3)28(41-27)17-35(5)31(40)34-26-12-8-10-22-9-6-7-11-24(22)26/h6-15,19-21,28,37H,16-18H2,1-5H3,(H,34,40)(H2,32,33,39)/t20-,21-,28+/m0/s1	C31H39N5O5	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO				lincs	LSM-41638;	;formula	C31H39N5O5
chebi:98515				N-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide		InChI=1S/C22H27ClN4O4/c23-15-4-6-16(7-5-15)26-22(30)27-19-9-8-18(31-20(19)14-28)10-12-25-21(29)13-17-3-1-2-11-24-17/h1-7,11,18-20,28H,8-10,12-14H2,(H,25,29)(H2,26,27,30)/t18-,19+,20-/m0/s1	C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)CC2=CC=CC=N2)CO)NC(=O)NC3=CC=C(C=C3)Cl	JTIOTWTUDVMQPE-ZCNNSNEGSA-N	C22H27ClN4O4	446.928				lincs	LSM-9894;	;formula	C22H27ClN4O4
chebi:103132				2-[(1S,3S,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C20H28N2O4/c1-22(2)13-5-6-17-15(7-13)16-8-14(25-18(11-23)20(16)26-17)9-19(24)21-10-12-3-4-12/h5-7,12,14,16,18,20,23H,3-4,8-11H2,1-2H3,(H,21,24)/t14-,16+,18-,20-/m0/s1	360.448	C20H28N2O4	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4CC4	JLJMCVQNTFDIRA-HUOQQOJOSA-N				lincs	LSM-14477;	;formula	C20H28N2O4
chebi:79170				(2E)-16-hydroxyhexadec-2-enoic acid		InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h12,14,17H,1-11,13,15H2,(H,18,19)/b14-12+	270.40760	C16H30O3	YSNNTXAJZMWJCI-WYMLVPIESA-N	trans-16-hydroxyhexadec-2-enoic acid	OCCCCCCCCCCCCC\\C=C\\C(O)=O	(2E)-16-hydroxyhexadec-2-enoic acid		chebi:15904	chebi:79020	chebi:10615	chebi:131869	chebi:59202		reaxys	18655792;	;formula	C16H30O3
chebi:5897				indicine		C15H25NO5	SFVVQRJOGUKCEG-XTWPYSKKSA-N	[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R,3S)-2,3-dihydroxy-2-(propan-2-yl)butanoate	[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R,3S)-2,3-dihydroxy-2-isopropylbutanoate	299.36274	Indicine	InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+/m0/s1	[H][C@@]12[C@H](O)CCN1CC=C2COC(=O)[C@@](O)(C(C)C)[C@H](C)O		chebi:33308		cas	480-82-0;	;beilstein	4704139	4324630;	;kegg	C10326;	;knapsack	C00002091;	;formula	C15H25NO5
chebi:96165				1-[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		442.552	InChI=1S/C24H34N4O4/c1-15(2)26-24(31)27(5)13-21-16(3)12-28(17(4)14-29)23(30)20-10-19(9-8-18-6-7-18)11-25-22(20)32-21/h10-11,15-18,21,29H,6-7,12-14H2,1-5H3,(H,26,31)/t16-,17+,21-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CC3)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	MNKHAAOLWRLKCW-LLGFUMIMSA-N	C24H34N4O4		chebi:35618		lincs	LSM-7544;	;formula	C24H34N4O4
chebi:76922				argemonine(1+)		C21H26NO4	InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/p+1	QEOWCPFWLCIQSL-UHFFFAOYSA-O	356.43490	N-methylpavine	2,3,8,9-tetramethoxy-13-methyl-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulenium	COc1cc2CC3[NH+](C)C(Cc4cc(OC)c(OC)cc34)c2cc1OC				pmid	19624470;	;formula	C21H26NO4
chebi:105445				7-(2,5-dimethoxyphenyl)-5-(trifluoromethyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid ethyl ester		C17H17F3N4O4	CCOC(=O)C1=C(N=C2N=CNN2C1C3=C(C=CC(=C3)OC)OC)C(F)(F)F	InChI=1S/C17H17F3N4O4/c1-4-28-15(25)12-13(10-7-9(26-2)5-6-11(10)27-3)24-16(21-8-22-24)23-14(12)17(18,19)20/h5-8,13H,4H2,1-3H3,(H,21,22,23)	NLPHTDCJPAPIFT-UHFFFAOYSA-N	398.337		chebi:51681		lincs	LSM-16808;	;formula	C17H17F3N4O4
chebi:95778				N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[2-(3-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		UDDMVFRUSJXUEW-YDHSSHFGSA-N	501.597	InChI=1S/C25H31N3O6S/c1-18-14-28(19(2)16-29)35(31,32)24-10-9-20(7-8-21-6-5-11-26-13-21)12-22(24)34-23(18)15-27(3)25(30)17-33-4/h5-6,9-13,18-19,23,29H,14-17H2,1-4H3/t18-,19-,23-/m0/s1	C25H31N3O6S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)C(=O)COC)[C@@H](C)CO		chebi:35618		lincs	LSM-7157;	;formula	C25H31N3O6S
chebi:76302				beta-D-glucosyl-N-(nervonoyl)sphingosine		1-O-beta-D-glucopyranosyl-N-(nervonoyl)sphingosine	C48H91NO8	810.23800	C24:1 beta-D-glucosyl ceramide	N-nervonylglucosylsphingosine	Glucosyl(beta) Ceramide (d18:1/24:1(15Z))	N-nervonoyl-beta-D-glucosylsphingosine	N-(15Z-tetracosenoyl)-1-beta-glucosyl-sphing-4-enine	WBOZIXHPUPAOIA-JZZPSRGZSA-N	N-[(2S,3S,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]-(15Z)-tetracos-15-enamide	D-glucosyl-beta-1,1' N-(15Z-tetracosenoyl)-D-erythro-sphingosine	C24:1-beta-glucosyl ceramide	beta-GlcCer (C24:1)	GlcCer(d18:1/24:1(15Z))	C24:1 beta-GlcCer	InChI=1S/C48H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,41-43,45-48,50-51,53-55H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)/b18-17-,37-35+/t41-,42+,43+,45+,46-,47+,48+/m0/s1	N-(15Z-tetracosenoyl)-1-beta-glucosyl-sphing-4-ene	C24:1 GlcCer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC	N-nervonoylglucosylsphingosine	N-nervonyl-beta-D-glucosylsphingosine	N-nervonyl-beta-glucosylsphingosine	N-nervonoyl-beta-glucosylsphingosine		chebi:18368		pmid	24076636;	;formula	C48H91NO8;	;lipid_maps_instance	LMSP0501AA08
chebi:72535				sphingomyelin 42:3		sphingomyelin(42:3)	810.6614336	SM 42:3	C47H91N2O6P	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	SM(42:3)		chebi:64583		formula	C47H91N2O6P
chebi:128898				[(2S,3R)-6-[(2-methoxyphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol		C28H32N2O3	JNOYTBHGHFWDJH-XNMGPUDCSA-N	444.566	InChI=1S/C28H32N2O3/c1-32-24-13-8-9-21(15-24)16-30-25(18-31)27(22-10-4-3-5-11-22)28(30)19-29(20-28)17-23-12-6-7-14-26(23)33-2/h3-15,25,27,31H,16-20H2,1-2H3/t25-,27-/m1/s1	COC1=CC=CC(=C1)CN2[C@@H]([C@H](C23CN(C3)CC4=CC=CC=C4OC)C5=CC=CC=C5)CO				lincs	LSM-40450;	;formula	C28H32N2O3
chebi:114029				(2S)-2-[(4S,5S)-8-(3-methoxyprop-1-ynyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C19H28N2O5S/c1-14-12-21(15(2)13-22)27(23,24)19-8-7-16(6-5-9-25-4)10-17(19)26-18(14)11-20-3/h7-8,10,14-15,18,20,22H,9,11-13H2,1-4H3/t14-,15-,18+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@@H]1CNC)[C@@H](C)CO	C19H28N2O5S	LUVAADAAXLMVKF-RLFYNMQTSA-N	396.503		chebi:35618		lincs	LSM-25461;	;formula	C19H28N2O5S
chebi:84665				triacylglycerol 50:1		TG(50:1)	C53H100O6	triacylglycerol(50:1)	TAG(50:1)	TAG 50:1	832.7520	[*]C(=O)OCC(COC([*])=O)OC([*])=O		chebi:17855		formula	C53H100O6
chebi:27802		chebi:1666		2,3-dihydroxybenzenesulfonic acid		2,3-Dihydroxybenzenesulfonate	190.17484	VZYDKJOUEPFKMW-UHFFFAOYSA-N	2,3-dihydroxybenzenesulfonic acid	C6H6O5S	Oc1cccc(c1O)S(O)(=O)=O	3-Sulfocatechol	InChI=1S/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)		chebi:26826		pmid	22770225;	;kegg	C06336;	;formula	C6H6O5S;	;beilstein	3271483;	;metacyc	3-SULFOCATECHOL;	;reaxys	3271483
chebi:80				(-)-argemonine		(S,S)-argemonine	N-Methylpavine	(-)-Argemonine	QEOWCPFWLCIQSL-IRXDYDNUSA-N	(-)-(S,S)-N-Methylpavine	(S,S)-N-methylpavine	N-Methylpavin	(5S,11S)-2,3,8,9-tetramethoxy-13-methyl-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene	Argemonine	C21H25NO4	InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/t16-,17-/m0/s1	COc1cc2C[C@@H]3N(C)[C@@H](Cc4cc(OC)c(OC)cc34)c2cc1OC	355.42750		chebi:77060		kegg	C09341;	;formula	C21H25NO4;	;cas	6901-16-2;	;pmid	6065626	6040581	11667387	6035347;	;knapsack	C00001809;	;reaxys	96285
chebi:78646		chebi:85591		N-hexadecanoylsphingosine-1-phosphocholine		N-palmitoylsphing-4-enine-1-phosphocholine	N-(hexadecanoyl)-sphing-4-enine-1-phosphocholine	C39H79N2O6P	Palmitoyl sphingomyelin	703.02810	SM(18:1/16:0)	RWKUXQNLWDTSLO-GWQJGLRPSA-N	Sphingomyelin (d18:1/16:0)	sphingomyelin d18:1/16:0	N-hexadecanoylsphingomyelin	CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCCCCC	(2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	N-hexadecanoylsphingosine-1-phosphocholine	N-palmitoylsphingosine-1-phosphocholine	N-palmitoylsphingomyelin	(2S,3R,4E)-2-(palmitoylamino)-3-hydroxyoctadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	palmitoyl sphingomyelin (d18:1/16:0)	hexadecanoyl sphingomyelin	C16 sphingomyelin	N-hexadecanoylsphing-4-enine-1-phosphocholine	C16-sphingomyelin	SM(d18:1/16:0)	(2S,3R,4E)-3-hydroxy-2-(palmitoylamino)octadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate	sphingomyelin(d18:1/16:0)	InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m0/s1	N-palmitoyl-D-erythro-sphingosylphosphorylcholine	palmitoylsphingomyelin		chebi:106304		pmid	24362891	19454763;	;hmdb	HMDB61712;	;formula	C39H79N2O6P;	;lipid_maps_instance	LMSP03010003;	;cas	6254-89-3;	;reaxys	4833682;	;metacyc	CPD66-42
chebi:99867				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C28H29N3O5	SNGIXDWGPLKZOT-ACIXWCJESA-N	487.548	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	InChI=1S/C28H29N3O5/c1-17(18-6-3-2-4-7-18)30-26(33)14-21-13-23-22-12-20(31-28(34)19-8-5-11-29-15-19)9-10-24(22)36-27(23)25(16-32)35-21/h2-12,15,17,21,23,25,27,32H,13-14,16H2,1H3,(H,30,33)(H,31,34)/t17-,21+,23-,25-,27+/m1/s1				lincs	LSM-11246;	;formula	C28H29N3O5
chebi:69006				dysolenticin I		498.69390	QVTNHGHXAGBGOD-HQOFTSHHSA-N	COC(=O)C(CC(=O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	InChI=1S/C31H46O5/c1-27(2)23-10-9-21-20(29(23,5)14-13-24(27)33)12-16-30(6)19(11-15-31(21,30)7)18(26(34)35-8)17-22(32)25-28(3,4)36-25/h9,18-20,23,25H,10-17H2,1-8H3/t18?,19-,20-,23-,25-,29+,30-,31+/m0/s1	C31H46O5	(13alpha,14beta,17alpha,20xi,24R)-21-methoxy-21,23-dioxo-24,25-epoxylanost-7-en-3-one		chebi:32955	chebi:25248	chebi:36130		pmid	21954912;	;formula	C31H46O5;	;reaxys	22011336
chebi:112344				2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]thio]-N-(4-methyl-2-thiazolyl)acetamide		CC1=CC2=C(C=C1)N=C(N2)C3=CN=C(C=C3)SCC(=O)NC4=NC(=CS4)C	VCCOMOCJKDPJCU-UHFFFAOYSA-N	C19H17N5OS2	395.504	InChI=1S/C19H17N5OS2/c1-11-3-5-14-15(7-11)23-18(22-14)13-4-6-17(20-8-13)26-10-16(25)24-19-21-12(2)9-27-19/h3-9H,10H2,1-2H3,(H,22,23)(H,21,24,25)				lincs	LSM-23756;	;formula	C19H17N5OS2
chebi:49072				(R)-2,3-dihydroxy-3-methylbutanoate		CC(C)(O)[C@@H](O)C([O-])=O	C5H9O4	InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1/t3-/m0/s1	JTEYKUFKXGDTEU-VKHMYHEASA-M	(R)-2,3-Dihydroxy-isovalerate	(2R)-2,3-dihydroxy-3-methylbutanoate	133.12256		chebi:11424		kegg	C04272;	;formula	C5H9O4
chebi:117687				4-(dimethylamino)-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C29H50N4O7S/c1-21-18-33(22(2)20-34)29(36)25-17-24(30-28(35)12-10-15-31(4)5)13-14-26(25)40-23(3)11-8-9-16-39-27(21)19-32(6)41(7,37)38/h13-14,17,21-23,27,34H,8-12,15-16,18-20H2,1-7H3,(H,30,35)/t21-,22-,23+,27-/m1/s1	C29H50N4O7S	XJLXIOLTLBOFKC-IQXSCUCBSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C	598.797		chebi:24995		lincs	LSM-29136;	;formula	C29H50N4O7S
chebi:17781		chebi:6561	chebi:25080	chebi:43772	chebi:14534		lumichrome		C12H10N4O2	ZJTJUVIJVLLGSP-UHFFFAOYSA-N	7,8-Dimethylalloxazine	InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)	Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C	242.23356	LUMICHROME	7,8-dimethylbenzo[g]pteridine-2,4(1H,3H)-dione	Lumichrome		chebi:37324		cas	1086-80-2;	;pdbechem	LUM;	;kegg	C01727;	;formula	C12H10N4O2;	;beilstein	226631;	;drugbank	DB04345;	;reaxys	226631;	;pmid	24451190	15819908	21126007	22953948	24001807;	;knapsack	C00030694;	;metacyc	CPD-605
chebi:110004				1-[[(2S,3R)-8-(3-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		CCCNC(=O)N(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC(=C3)C#N)[C@@H](C)CO)C	C26H33N5O4	479.572	YVWHEBSLRQSAGP-IEGUWTFLSA-N	InChI=1S/C26H33N5O4/c1-5-9-28-26(34)30(4)15-23-17(2)14-31(18(3)16-32)25(33)22-11-21(13-29-24(22)35-23)20-8-6-7-19(10-20)12-27/h6-8,10-11,13,17-18,23,32H,5,9,14-16H2,1-4H3,(H,28,34)/t17-,18+,23-/m1/s1				lincs	LSM-21431;	;formula	C26H33N5O4
chebi:1012				2-AminoAMP		InChI=1S/C10H15N6O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1	WCNLOVDQFDDWLB-QYYRPYCUSA-N	C10H15N6O6P	2-AminoAMP	N[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1cnc2c(N)ncnc12	346.237		chebi:26388		kegg	C01655;	;formula	C10H15N6O6P
chebi:41582		chebi:18704	chebi:41574		D-pipecolic acid		C6H11NO2	(R)-piperidine-2-carboxylic acid	OC(=O)[C@H]1CCCCN1	(R)-pipecolic acid	(2R)-piperidine-2-carboxylic acid	HXEACLLIILLPRG-RXMQYKEDSA-N	129.15700	6-CARBOXYPIPERIDINE	InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1		chebi:17964		cas	1723-00-8;	;pdbechem	CPI;	;hmdb	HMDB05960;	;formula	C6H11NO2	129.15700;	;beilstein	4291592	81094;	;reaxys	81094;	;pmid	24114978	2871866
chebi:64596				1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine		1,2-diacyl-sn-glycero(3)phospho-N-methylethanolamine	(3-sn-phosphatidyl)-N-methylethanolamine	CNCCOP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O	283.173	C8H14NO8PR2	sn-phosphatidyl-N-methylethanolamine		chebi:15958		formula	C8H14NO8PR2
chebi:6701				maytansine		WKPWGQKGSOKKOO-RSFHAFMBSA-N	InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33+,34+/m1/s1	692.19600	NSC 153858	maitansine	(4beta,5beta,11E,13E)-maytansine	NSC-153858	C34H46ClN3O10	Maytansine	maitansina	CO[C@@H]1\\C=C\\C=C(C)\\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2	maitansinum		chebi:23003	chebi:32955	chebi:82760	chebi:46874		wikipedia	Maytansine;	;kegg	D04864	C10606;	;formula	C34H46ClN3O10;	;lipid_maps_instance	LMPK04000017;	;cas	35846-53-8;	;pmid	628025	3834790	367597	20937594	1241159;	;knapsack	C00002351;	;reaxys	5417399
chebi:103492				4-(dimethylamino)-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C32H55N5O6/c1-22(2)33-32(41)36(8)20-29-23(3)19-37(24(4)21-38)31(40)27-18-26(34-30(39)13-11-16-35(6)7)14-15-28(27)43-25(5)12-9-10-17-42-29/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H,33,41)(H,34,39)/t23-,24-,25+,29-/m0/s1	C32H55N5O6	SUHZFPHQAJGSMY-VYUAFQCHSA-N	605.810	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14836;	;formula	C32H55N5O6
chebi:31652				Gimeracil		5-Chloro-2,4-dihydroxypyridine	C5H4ClNO2	Gimeracil	Ts-1 (TN)				cas	103766-25-2;	;kegg	D01846;	;formula	C5H4ClNO2
chebi:8461				promethazine		Promethazine	CC(CN1c2ccccc2Sc2ccccc12)N(C)C	prometazina	promethazinum	(2-dimethylamino-2-methyl)ethyl-N-dibenzoparathiazine	PWWVAXIEGOYWEE-UHFFFAOYSA-N	N-(2'-dimethylamino-2'-methyl)ethylphenothiazine	N,N,alpha-trimethyl-10H-phenothiazine-10-ethanamine	promethazine	proazamine	284.42018	C17H20N2S	10-(2-Dimethylaminopropyl)phenothiazine	N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine	10-[2-(dimethylamino)propyl]phenothiazine	InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3		chebi:32876		wikipedia	Promethazine;	;beilstein	88554;	;lincs	LSM-4440;	;kegg	C07404	D00494;	;hmdb	HMDB15202;	;formula	C17H20N2S;	;gmelin	337077;	;patent	US2530451	US2607773;	;cas	60-87-7;	;drugbank	DB01069;	;reaxys	88554
chebi:97281				N-[(2S,4aR,12aS)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide		CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NCC5CCCCC5	InChI=1S/C29H41N3O6/c1-32-24-9-8-22(16-27(33)30-17-19-5-3-2-4-6-19)38-26(24)18-37-25-10-7-21(15-23(25)29(32)35)31-28(34)20-11-13-36-14-12-20/h7,10,15,19-20,22,24,26H,2-6,8-9,11-14,16-18H2,1H3,(H,30,33)(H,31,34)/t22-,24+,26+/m0/s1	JZXYXAGICCVVHG-GGBSJPMNSA-N	C29H41N3O6	527.653				lincs	LSM-8660;	;formula	C29H41N3O6
chebi:107129				2-[3-[(1-oxo-2-thiazolo[3,2-a]benzimidazolylidene)methyl]-1-indolyl]acetic acid		InChI=1S/C20H13N3O3S/c24-18(25)11-22-10-12(13-5-1-3-7-15(13)22)9-17-19(26)23-16-8-4-2-6-14(16)21-20(23)27-17/h1-10H,11H2,(H,24,25)	375.402	C20H13N3O3S	WUFOGDSZFSPZPX-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=CN2CC(=O)O)C=C3C(=O)N4C5=CC=CC=C5N=C4S3		chebi:46867		lincs	LSM-18483;	;formula	C20H13N3O3S
chebi:114146				(2R)-2-[(4S,5R)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		YWADXHNDBHGHLS-FONBTEPMSA-N	568.683	C30H36N2O7S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	InChI=1S/C30H36N2O7S/c1-20-15-32(21(2)18-33)40(34,35)30-12-10-23(24-7-5-6-8-25(24)36-4)14-28(30)39-29(20)17-31(3)16-22-9-11-26-27(13-22)38-19-37-26/h5-14,20-21,29,33H,15-19H2,1-4H3/t20-,21+,29-/m0/s1				lincs	LSM-25577;	;formula	C30H36N2O7S
chebi:30093				hydrazinyl		H2NNH(.)	31.03730	InChI=1S/H3N2/c1-2/h1H,2H2	[H][N]N([H])[H]	H3N2	hydrazinyl	hydrazinyl radical	trihydridodinitrogen(N--N)(.)	diazanyl	LURQBQNWDYASPJ-UHFFFAOYSA-N				cas	13598-46-4;	;formula	H3N2
chebi:69408				nygerone A		C24H22N2O5	(2S)-4-{[(6-benzyl-4-oxo-1-phenyl-1,4-dihydropyridin-3-yl)carbonyl]amino}-2-methyl-4-oxobutanoic acid	C=1C=C(C=CC1)CC2=CC(C(C(=O)NC(C[C@@H](C(O)=O)C)=O)=CN2C3=CC=CC=C3)=O	NTTJVIQCCNYXRP-INIZCTEOSA-N	InChI=1S/C24H22N2O5/c1-16(24(30)31)12-22(28)25-23(29)20-15-26(18-10-6-3-7-11-18)19(14-21(20)27)13-17-8-4-2-5-9-17/h2-11,14-16H,12-13H2,1H3,(H,30,31)(H,25,28,29)/t16-/m0/s1	418.443		chebi:35356	chebi:25384		pmid	21854017	19156306	21375710;	;formula	C24H22N2O5;	;reaxys	19781449
chebi:113373				sodium 3-hydroxybutyrate		C4H7NaO3	sodium beta-hydroxybutyrate	sodium beta-Hydroxybutyrate	NBPUSGBJDWCHKC-UHFFFAOYSA-M	C(CC(C)O)([O-])=O.[Na+]	sodium 3-hydroxybutanoate	126.087	sodium beta-hydroxybutanoate	InChI=1S/C4H8O3.Na/c1-3(5)2-4(6)7;/h3,5H,2H2,1H3,(H,6,7);/q;+1/p-1				cas	150-83-4;	;wikipedia	Beta-Hydroxybutyric_acid;	;reaxys	4824866;	;formula	C4H7NaO3
chebi:87267				(2E)-1,4-dimethoxybut-2-en-1-yl acetate		InChI=1S/C8H14O4/c1-7(9)12-8(11-3)5-4-6-10-2/h4-5,8H,6H2,1-3H3/b5-4+	174.19440	COC\\C=C\\C(OC)OC(C)=O	C8H14O4	trans-1-acetoxy-1,4-dimethoxy-2-butene	(2E)-1,4-dimethoxybut-2-en-1-yl acetate	GAKZYUOVCHCSBU-SNAWJCMRSA-N		chebi:47622	chebi:25698		reaxys	1937605;	;formula	C8H14O4
chebi:3319		chebi:41431		calicheamicin gamma1(I)		1368.34800	calicheamicin gamma1	calicheamicin gamma(1)I	Calicheamicin gamma(1)I	calicheamicin gamma(1,I)	C55H74IN3O21S4	HXCHCVDVKSCDHU-LHTKNVSWSA-N	[H][C@]1(O[C@@H]2O[C@@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@H](O)[C@H]2O[C@H]2C[C@H](OC)[C@H](CO2)NCC)C#C\\C=C/C#C[C@]2(O)CC(=O)C(NC(=O)OC)=C1/C2=C\\CSSSC	InChI=1S/C55H74IN3O21S4/c1-12-57-30-24-73-35(22-34(30)68-6)78-48-43(63)40(26(3)75-53(48)77-33-17-15-13-14-16-19-55(67)23-32(61)41(58-54(66)72-10)38(33)29(55)18-20-82-84-81-11)59-80-36-21-31(60)50(28(5)74-36)83-51(65)37-25(2)39(56)46(49(71-9)45(37)69-7)79-52-44(64)47(70-8)42(62)27(4)76-52/h13-14,18,26-28,30-31,33-36,40,42-44,47-48,50,52-53,57,59-60,62-64,67H,12,20-24H2,1-11H3,(H,58,66)/b14-13-,29-18+/t26-,27-,28+,30-,31-,33-,34-,35-,36-,40+,42-,43-,44+,47+,48+,50+,52-,53-,55-/m0/s1	Calichemicin gamma1		chebi:64068	chebi:53268		cas	108212-75-5;	;kegg	C11469;	;reaxys	9894883;	;formula	1368.34800	C55H74IN3O21S4;	;pmid	12606118	2753814	1584797	15099529
chebi:64108				8-bromo-3',5'-cyclic GMP		InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/t2-,4-,5-,8-/m1/s1	Nc1nc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1	8-Br-Cyclic GMP	8-bromoguanosine 3',5'-(hydrogen phosphate)	424.10100	8-Bromoguanosine 3',5'-cyclic monophosphate	YUFCOOWNNHGGOD-UMMCILCDSA-N	8-Br-cGMP	8-Bromo-cgmp	8-Bromocyclic GMP	8-Bromoguanosine 3',5'-monophosphate	8-Bromocyclic guanosine monophosphate	C10H11BrN5O7P		chebi:19834		wikipedia	8-Bromoguanosine_3'\,5'-cyclic_monophosphate;	;kegg	C13817;	;formula	C10H11BrN5O7P;	;cas	31356-94-2;	;pmid	21918260	18841072	18509055	10703694;	;reaxys	1233440
chebi:131846				2-hydroxy-2-methylpropanal		C4H8O2	2-Hydroxy-2-methylpropionaldehyde	2-hydroxyisobutyraldehyde	88.105	InChI=1S/C4H8O2/c1-4(2,6)3-5/h3,6H,1-2H3	HNVAGBIANFAIIL-UHFFFAOYSA-N	2-hydroxy-2-methylpropanal	[H]C(C(C)(O)C)=O		chebi:26878	chebi:26282	chebi:50413		cas	20818-81-9;	;reaxys	773741;	;pmid	12019977	19673246	19785114	25576605	14594376;	;formula	C4H8O2;	;metacyc	CPD-19037
chebi:45147				pentasulfide(2-)		[S-]SSS[S-]	InChI=1S/H2S5/c1-3-5-4-2/h1-2H/p-2	pentasulfane-1,5-diide	160.33000	FBNHIFPJXGPDIP-UHFFFAOYSA-L	S5	PENTASULFIDE-SULFUR		chebi:50496		drugbank	DB02956;	;pdbechem	PS5;	;gmelin	184731;	;formula	S5
chebi:74174				N-octadecanoyl-15-methylhexadecasphinganine		553.94310	OCJHLCDJDHMWPE-SZAHLOSFSA-N	C35H71NO3	N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]octadecanamide	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C	InChI=1S/C35H71NO3/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-35(39)36-33(31-37)34(38)29-26-23-20-17-15-16-19-22-25-28-32(2)3/h32-34,37-38H,4-31H2,1-3H3,(H,36,39)/t33-,34+/m0/s1		chebi:70845		formula	C35H71NO3
chebi:798				19-hydroxytestosterone		17beta,19-dihydroxyandrost-4-en-3-one	17beta,19-Dihydroxyandrost-4-en-3-one	19-Hydroxytestosterone	InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1	C19H28O3	19-hydroxytestosterone	YLTCTXBDDHSLCS-KOUJMVCDSA-N	304.42382	[H][C@@]12CCC3=CC(=O)CC[C@]3(CO)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]		chebi:47909		cas	2126-37-6;	;kegg	C05294;	;pmid	8528358	8326254;	;formula	C19H28O3;	;lipid_maps_instance	LMST02020070
chebi:48388				cyclopenta[l]phenanthrene		C1C=c2c3ccccc3c3ccccc3c2=C1	216.27718	C17H12	InChI=1S/C17H12/c1-3-8-14-12(6-1)13-7-2-4-9-15(13)17-11-5-10-16(14)17/h1-4,6-11H,5H2	2H-cyclopenta[l]phenanthrene	BZFTXMNGGSHPNU-UHFFFAOYSA-N				formula	C17H12
chebi:125727				(2S,3R)-1-(2-cyclopropyl-1-oxoethyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		423.481	C1CC1CC(=O)N2[C@@H]([C@H](C23CN(C3)C(=O)NC4=CC=CC=C4F)C5=CC=CC=C5)CO	WQLPCJKSKJLOJT-IFMALSPDSA-N	C24H26FN3O3	InChI=1S/C24H26FN3O3/c25-18-8-4-5-9-19(18)26-23(31)27-14-24(15-27)22(17-6-2-1-3-7-17)20(13-29)28(24)21(30)12-16-10-11-16/h1-9,16,20,22,29H,10-15H2,(H,26,31)/t20-,22-/m1/s1				lincs	LSM-37296;	;formula	C24H26FN3O3
chebi:64398				monodictyphenone		InChI=1S/C15H12O6/c1-7-5-8(15(20)21)12(11(18)6-7)14(19)13-9(16)3-2-4-10(13)17/h2-6,16-18H,1H3,(H,20,21)	UMNWQJSVQOCNEM-UHFFFAOYSA-N	Cc1cc(O)c(C(=O)c2c(O)cccc2O)c(c1)C(O)=O	288.25220	2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylbenzoic acid	C15H12O6		chebi:22726	chebi:22723	chebi:25384		reaxys	11058831;	;formula	C15H12O6;	;pmid	20139316	19448638	21351751	17291041
chebi:103183				(2S,3S,3aR,9bR)-N-cyclobutyl-3-(hydroxymethyl)-6-oxo-1-propyl-7-(3-pyridinyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CCCN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CN=CC=C4)[C@@H]([C@H]1C(=O)NC5CCC5)CO	C24H30N4O3	InChI=1S/C24H30N4O3/c1-2-11-27-21-18(19(14-29)22(27)23(30)26-16-6-3-7-16)13-28-20(21)9-8-17(24(28)31)15-5-4-10-25-12-15/h4-5,8-10,12,16,18-19,21-22,29H,2-3,6-7,11,13-14H2,1H3,(H,26,30)/t18-,19-,21+,22-/m0/s1	422.521	FSWHIZWXGPVXBM-MPJJRAAHSA-N				lincs	LSM-14528;	;formula	C24H30N4O3
chebi:70405				1-hydroxyprotostemonine, (rel)-		C23H31NO7	InChI=1S/C23H31NO7/c1-10-8-16(30-22(10)26)13-9-14(25)18-17-11(2)20(29-15(17)6-5-7-24(13)18)21-19(28-4)12(3)23(27)31-21/h10-11,13-18,25H,5-9H2,1-4H3/b21-20-/t10-,11-,13-,14+,15+,16-,17-,18-/m0/s1	(5Z)-5-{(1S,3aR,8S,10R,10aR,10bR)-10-Hydroxy-1-methyl-8-[(2S,4S)-4-methyl-5-oxotetrahydro-2-furanyl]decahydro-2H-furo[3,2-c]pyrrolo[1,2-a]azepin-2-ylidene}-4-methoxy-3-methyl-2(5H)-furanone	[H][C@]1(C[C@H](C)C(=O)O1)[C@]1([H])C[C@@H](O)[C@]2([H])N1CCC[C@@]1([H])O\\C([C@@H](C)[C@]21[H])=C1OC(=O)C(C)=C/1OC	PVVXZVZMHFPXJR-CJBCMZFDSA-N	433.49470				pmid	21049906;	;formula	C23H31NO7
chebi:58884				(2R)-homocitrate(3-)		(2R)-homocitrate	InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3/t7-/m1/s1	203.12630	O[C@](CCC([O-])=O)(CC([O-])=O)C([O-])=O	(R)-2-hydroxybutane-1,2,4-tricarboxylate	(2R)-2-hydroxybutane-1,2,4-tricarboxylate	XKJVEVRQMLKSMO-SSDOTTSWSA-K	C7H7O7		chebi:27092		gmelin	1425159;	;formula	C7H7O7
chebi:18374		chebi:7354	chebi:20628	chebi:8166	chebi:11195		1-(5-phospho-beta-D-ribosyl)-5'-AMP		5-phosphoribosyl-AMP	1-(5-phosphoribosyl)-AMP	1-(5-O-phosphono-beta-D-ribofuranosyl)adenosine 5'-(dihydrogen phosphate)	559.31594	C15H23N5O14P2	N1-(5-Phospho-D-ribosyl)-AMP	1-(5-Phosphoribosyl)-AMP	1-(5-Phospho-beta-D-ribosyl)-AMP	InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1	1-(5-phospho-beta-D-ribofuranosyl)-5'-adenylic acid	RTQMRTSPTLIIHM-KEOHHSTQSA-N	O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1ncn([C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)c2=N	Phosphoribosyl-AMP				beilstein	7064825;	;kegg	C02741;	;knapsack	C00007241;	;formula	C15H23N5O14P2;	;reaxys	7064825
chebi:127131				(2S,3R,4R)-2-[[benzoyl(methyl)amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propan-2-yl-1-azetidinecarboxamide		395.496	CC(C)NC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CN(C)C(=O)C3=CC=CC=C3	InChI=1S/C23H29N3O3/c1-16(2)24-23(29)26-19(14-25(3)22(28)18-12-8-5-9-13-18)21(20(26)15-27)17-10-6-4-7-11-17/h4-13,16,19-21,27H,14-15H2,1-3H3,(H,24,29)/t19-,20+,21-/m1/s1	ALCJIKHKHIBHCU-QHAWAJNXSA-N	C23H29N3O3				lincs	LSM-38693;	;formula	C23H29N3O3
chebi:53574				poly(methyl methacrylate)-block-polystyrene		PS-block-PMMA	poly(methyl methacrylate)-block-poly(styrene)	PS-b-PMMA	PMMA-block-PS	polystyrene-block-poly(methyl methacrylate)	C13H16O2	PMMA-b-PS	204.26490	poly(styrene)-block-poly(methyl methacrylate)				formula	C13H16O2
chebi:112465				1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea		InChI=1S/C24H33F3N6O4/c1-16-12-32(17(2)14-34)22(35)8-5-9-33-20(11-28-30-33)15-37-21(16)13-31(3)23(36)29-19-7-4-6-18(10-19)24(25,26)27/h4,6-7,10-11,16-17,21,34H,5,8-9,12-15H2,1-3H3,(H,29,36)/t16-,17-,21+/m0/s1	526.553	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@@H](C)CO	IQZUEXURVFCKFC-XGHQBKJUSA-N	C24H33F3N6O4		chebi:24995		lincs	LSM-23877;	;formula	C24H33F3N6O4
chebi:66562				lespeflorin B3		476.60380	CC(C)=CCc1cc(ccc1O)[C@H]1Oc2c(CC=C(C)C)c(O)c(CC=C(C)C)cc2C(=O)[C@@H]1O	C30H36O5	InChI=1S/C30H36O5/c1-17(2)7-10-20-15-22(12-14-25(20)31)29-28(34)27(33)24-16-21(11-8-18(3)4)26(32)23(30(24)35-29)13-9-19(5)6/h7-9,12,14-16,28-29,31-32,34H,10-11,13H2,1-6H3/t28-,29+/m0/s1	IKKCPYPLJMVWMP-URLMMPGGSA-N	(2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-6,8-bis(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one		chebi:38739	chebi:48039		reaxys	19089536;	;formula	C30H36O5;	;pmid	19132934
chebi:114711				5-tert-butyl-N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,5-dimethylphenyl)-3-methyl-2-furancarboxamide		C25H34N2O3	410.550	CC1=CC(=C(C=C1)C)N(CC(=O)NC2CCCC2)C(=O)C3=C(C=C(O3)C(C)(C)C)C	InChI=1S/C25H34N2O3/c1-16-11-12-17(2)20(13-16)27(15-22(28)26-19-9-7-8-10-19)24(29)23-18(3)14-21(30-23)25(4,5)6/h11-14,19H,7-10,15H2,1-6H3,(H,26,28)	FVHDXZMRUQCZTC-UHFFFAOYSA-N				lincs	LSM-26173;	;formula	C25H34N2O3
chebi:55405				N-acetyl-beta-D-galactosamine 1-phosphate		2-acetamido-2-deoxy-beta-D-galactopyranose 1-(dihydrogen phosphate)	InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8+/m1/s1	C8H16NO9P	2-acetamido-2-deoxy-1-O-phosphono-beta-D-galactopyranose	301.18770	FZLJPEPAYPUMMR-CBQIKETKSA-N	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OP(O)(O)=O		chebi:55404		formula	C8H16NO9P
chebi:96262				3-(2,4-dimethoxyphenyl)-1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		InChI=1S/C25H38N6O6/c1-17-12-31(18(2)15-32)24(33)7-6-10-30-13-19(27-28-30)16-37-23(17)14-29(3)25(34)26-21-9-8-20(35-4)11-22(21)36-5/h8-9,11,13,17-18,23,32H,6-7,10,12,14-16H2,1-5H3,(H,26,34)/t17-,18-,23-/m0/s1	518.607	DZDKJIRUSJXCKT-BSRJHKFKSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)N=N2)[C@@H](C)CO	C25H38N6O6		chebi:24995		lincs	LSM-7641;	;formula	C25H38N6O6
chebi:116117				2-methoxy-3-methyl-N-[4-(4-morpholinylmethyl)phenyl]benzamide		CC1=CC=CC(=C1OC)C(=O)NC2=CC=C(C=C2)CN3CCOCC3	C20H24N2O3	InChI=1S/C20H24N2O3/c1-15-4-3-5-18(19(15)24-2)20(23)21-17-8-6-16(7-9-17)14-22-10-12-25-13-11-22/h3-9H,10-14H2,1-2H3,(H,21,23)	DZOUUKYQLDDNKN-UHFFFAOYSA-N	340.417		chebi:22702		lincs	LSM-27573;	;formula	C20H24N2O3
chebi:69195				(S)-3,7-dihydroxychroman-4-one		GLPDBGACWOZVNL-ZETCQYMHSA-N	180.15740	C9H8O4	InChI=1S/C9H8O4/c10-5-1-2-6-8(3-5)13-4-7(11)9(6)12/h1-3,7,10-11H,4H2/t7-/m0/s1	O[C@H]1COc2cc(O)ccc2C1=O				pmid	21800859;	;formula	C9H8O4
chebi:72782				methyl (indol-3-yl)acetate		methyl beta-indoleacetate	methyl beta-indolylacetate	InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3	189.21050	KTHADMDGDNYQRX-UHFFFAOYSA-N	COC(=O)Cc1c[nH]c2ccccc12	methyl (indol-3-yl)acetate	methyl 3-indolylacetate	beta-indolylacetic acid methyl ester	Indole-3-acetic acid, methyl ester	Methyl indol-3-ylacetate	methyl 1H-indol-3-ylacetate	C11H11NO2		chebi:25248		cas	1912-33-0;	;hmdb	HMDB29738;	;formula	C11H11NO2;	;metacyc	CPD-10546;	;pmid	17172432	12897246;	;reaxys	158031
chebi:125109				LSM-36571		334.455	InChI=1S/C22H26N2O/c1-3-5-16-8-10-18(11-9-16)22-20-14-24(15-21(22)23-20)13-17-6-4-7-19(12-17)25-2/h3-12,20-23H,13-15H2,1-2H3/t20-,21+,22?	CC=CC1=CC=C(C=C1)C2[C@H]3CN(C[C@@H]2N3)CC4=CC(=CC=C4)OC	MOAOOJKSWUGZEJ-CBQGHPETSA-N	C22H26N2O				lincs	LSM-36571;	;formula	C22H26N2O
chebi:120586				(4-methylphenyl)-[4-[4-nitro-2-(1-pyrrolyl)phenyl]-1-piperazinyl]methanone		CC1=CC=C(C=C1)C(=O)N2CCN(CC2)C3=C(C=C(C=C3)[N+](=O)[O-])N4C=CC=C4	390.436	C22H22N4O3	InChI=1S/C22H22N4O3/c1-17-4-6-18(7-5-17)22(27)25-14-12-24(13-15-25)20-9-8-19(26(28)29)16-21(20)23-10-2-3-11-23/h2-11,16H,12-15H2,1H3	YOTOYGHHWCITRO-UHFFFAOYSA-N				lincs	LSM-32029;	;formula	C22H22N4O3
chebi:1243				2-Oxo-5-methyl-cis-muconate		InChI=1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-4H,1H3,(H,9,10)(H,11,12)/b3-2-	172.136	CC(\\C=C/C(=O)C(O)=O)C(O)=O	C7H8O5	2-Oxo-5-methyl-cis-muconate	OQBDUIUEEGGDSS-IHWYPQMZSA-N		chebi:35692		kegg	C07479;	;formula	C7H8O5
chebi:126597				[(1R)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-(4-fluorophenyl)methanone		MXMKKVOZZZVICE-QFIPXVFZSA-N	449.518	C26H28FN3O3	InChI=1S/C26H28FN3O3/c1-33-19-8-9-20-21(10-19)28-24-22(12-31)29(11-16-2-3-16)13-26(23(20)24)14-30(15-26)25(32)17-4-6-18(27)7-5-17/h4-10,16,22,28,31H,2-3,11-15H2,1H3/t22-/m0/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)C(=O)C5=CC=C(C=C5)F)CC6CC6)CO				lincs	LSM-38161;	;formula	C26H28FN3O3
chebi:26757				sterculynic acid		7-(2-non-8-yn-1-ylcycloprop-1-en-1-yl)heptanoic acid	290.44030	8,9-methyleneoctadec-8-en-17-ynoic acid	InChI=1S/C19H30O2/c1-2-3-4-5-6-7-10-13-17-16-18(17)14-11-8-9-12-15-19(20)21/h1H,3-16H2,(H,20,21)	C19H30O2	CUWBJXSLCSBCIA-UHFFFAOYSA-N	2-(8-nonynyl)-1-cyclopropene-1-heptanoic acid	OC(=O)CCCCCCC1=C(CCCCCCCC#C)C1	9,10-methylene-octadec-9-en-17-ynoic acid	9,10-Mt 9c17a-18:2		chebi:26208	chebi:23501	chebi:73477	chebi:15904	chebi:25380		beilstein	5338945;	;pmid	11154325;	;reaxys	5338945;	;formula	C19H30O2;	;lipid_maps_instance	LMFA01140016
chebi:39362				mononitrophenol		nitrophenols	hydroxynitrobenzenes	mononitrophenol	nitrophenol	C6H5NO3				cas	25154-55-6;	;formula	C6H5NO3
chebi:70640				S-(+)-3-hydroxynornantenine		VEIMKBPJMXUHHF-LBPRGKRZSA-N	[H][C@@]12Cc3cc4OCOc4cc3-c3c(OC)c(OC)c(O)c(CCN1)c23	341.35790	C19H19NO5	InChI=1S/C19H19NO5/c1-22-18-16-11-7-14-13(24-8-25-14)6-9(11)5-12-15(16)10(3-4-20-12)17(21)19(18)23-2/h6-7,12,20-21H,3-5,8H2,1-2H3/t12-/m0/s1				formula	C19H19NO5
chebi:90302				triacylglycerol 52:1		triacylglycerol(52:1)	C(C(OC(*)=O)COC(=O)*)OC(=O)*	TG(52:1)	861.4107	TAG(52:1)	C55H104O6		chebi:17855		formula	C55H104O6
chebi:127433				LSM-38991		InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-20-19(28-4)8-6-16(30-20)9-10-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16+,19-,20+/m1/s1	OISGRMDYSXSLAB-NVRFMJDISA-N	415.484	C[C@@H]1C(=O)N(C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	C22H29N3O5		chebi:24995		lincs	LSM-38991;	;formula	C22H29N3O5
chebi:88460				15(16)-EpODE		(9Z,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate	15(16)-Epoxy-9Z,12Z-octadecadienoic acid	15(16)-Epoxy-9Z,12Z-octadecadienoate	HKSDVVJONLXYKL-OHPMOLHNSA-N	294.430	CCC1C(C/C=C\\C/C=C\\CCCCCCCC(O)=O)O1	InChI=1S/C18H30O3/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20)/b6-4-,12-10-	alpha-15(16)-EpODE	a-15(16)-EpODE	C18H30O3	(9Z,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid		chebi:61498		hmdb	HMDB10206;	;pmid	18953024;	;formula	C18H30O3
chebi:41032				5-methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ium		DQJCHOQLCLEDLL-UHFFFAOYSA-O	InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3/p+1	190.24604	C9H8N3S	5-methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ium	[H]c1c([H])c(c2c(sc3[n+]([H])nc([H])n23)c1[H])C([H])([H])[H]	5-METHYL-1,2,4-TRIAZOLO[3,4-B]BENZOTHIAZOLE				pdbechem	BEA;	;formula	C9H8N3S
chebi:130418				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		ULSHRNFHFOMVNH-UWWLJTJFSA-N	C36H45F3N4O5	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F	InChI=1S/C36H45F3N4O5/c1-24-20-43(25(2)23-44)35(46)31-19-30(41-34(45)28-14-16-40-17-15-28)12-13-32(31)48-26(3)7-5-6-18-47-33(24)22-42(4)21-27-8-10-29(11-9-27)36(37,38)39/h8-17,19,24-26,33,44H,5-7,18,20-23H2,1-4H3,(H,41,45)/t24-,25-,26+,33-/m0/s1	670.763		chebi:24995		lincs	LSM-41967;	;formula	C36H45F3N4O5
chebi:10447		chebi:66015		beta-thujaplicin		2-hydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one	CC(C)c1cccc(=O)c(O)c1	Hinokitiol	164.20110	C10H12O2	InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)	beta-Thujaplicin	FUWUEFKEXZQKKA-UHFFFAOYSA-N	4-Isopropyltropolone	2-hydroxy-4-isopropyl-cyclohepta2,4,6-trien-1-one		chebi:3992	chebi:33823		wikipedia	Hinokitiol;	;lincs	LSM-2835;	;kegg	D04876	C09904;	;hmdb	HMDB35213;	;formula	164.20110	C10H12O2;	;cas	499-44-5;	;pmid	18379073	10973816	18118412	17927050	23312825	15917561;	;knapsack	C00003062;	;reaxys	2045206
chebi:127196				[(8S,9R,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C1CCN2[C@H](CN(C1)CC3CCOCC3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F	CUZIWLSYIOFIPC-SSBOKUKZSA-N	C29H35FN2O2	462.600	InChI=1S/C29H35FN2O2/c30-26-6-2-1-5-24(26)10-7-22-8-11-25(12-9-22)29-27-20-31(19-23-13-17-34-18-14-23)15-3-4-16-32(27)28(29)21-33/h1-2,5-6,8-9,11-12,23,27-29,33H,3-4,13-21H2/t27-,28+,29-/m1/s1				lincs	LSM-38756;	;formula	C29H35FN2O2
chebi:95816				N-[[(2R,3R)-8-(3-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		506.594	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	C28H34N4O5	InChI=1S/C28H34N4O5/c1-18-15-32(19(2)17-33)28(35)24-12-23(22-6-4-5-20(11-22)13-29)14-30-26(24)37-25(18)16-31(3)27(34)21-7-9-36-10-8-21/h4-6,11-12,14,18-19,21,25,33H,7-10,15-17H2,1-3H3/t18-,19+,25+/m1/s1	JPQXACXLPZYWDI-WYEJZRMESA-N				lincs	LSM-7195;	;formula	C28H34N4O5
chebi:79215				alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide		alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide	C49H78N4O37R2	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(C)=O)(O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(C)=O)(O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]3CO)[C@@H]2O)C(O)=O)C(O)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O		chebi:36544		pmid	8631981;	;formula	C49H78N4O37R2
chebi:1656				3-phospho-D-erythronic acid		C4H9O8P	CMVHVKHUWLAUNF-PWNYCUMCSA-N	216.08322	3-Phospho-D-erythronate	(2R,3R)-2,4-dihydroxy-3-(phosphonooxy)butanoic acid	OC[C@@H](OP(O)(O)=O)[C@@H](O)C(O)=O	InChI=1S/C4H9O8P/c5-1-2(3(6)4(7)8)12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1				kegg	C03356;	;reaxys	1968378;	;formula	C4H9O8P
chebi:108197				5-[1-[4-(diethylamino)anilino]propylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione		C20H26N4O3	CCC(=C1C(=O)NC(=O)N(C1=O)CC=C)NC2=CC=C(C=C2)N(CC)CC	GJGHQVXAHIPWOE-UHFFFAOYSA-N	370.446	InChI=1S/C20H26N4O3/c1-5-13-24-19(26)17(18(25)22-20(24)27)16(6-2)21-14-9-11-15(12-10-14)23(7-3)8-4/h5,9-12,21H,1,6-8,13H2,2-4H3,(H,22,25,27)				lincs	LSM-19574;	;formula	C20H26N4O3
chebi:44884				pentan-1-ol		alcool amylique	n-C5H11OH	InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3	1-pentol	amyl alcohol, normal	n-pentan-1-ol	CCCCCO	1-pentanol	Pentylalkohol	88.14818	n-Amylalkohol	1-pentyl alcohol	primary amyl alcohol	n-amyl alcohol	butylcarbinol	AMQJEAYHLZJPGS-UHFFFAOYSA-N	amylol	pentyl alcohol	PENTAN-1-OL	n-pentyl alcohol	n-butylcarbinol	pentanol-1	Amylalkohol	C5H12O	pentan-1-ol		chebi:50584	chebi:15734		wikipedia	1-Pentanol;	;cas	71-41-0;	;pdbechem	PE9;	;kegg	C16834;	;hmdb	HMDB13036;	;gmelin	25922;	;formula	C5H12O;	;beilstein	1730975;	;reaxys	1730975;	;pmid	21485271	16348804	8033286;	;metacyc	PENTANOL
chebi:48639				N-(2-hydroxyethyl)-4-methoxy-3-nitroaniline		C9H12N2O4	3-nitro-N-hydroxyethyl-p-anisidine	InChI=1S/C9H12N2O4/c1-15-9-3-2-7(10-4-5-12)6-8(9)11(13)14/h2-3,6,10,12H,4-5H2,1H3	BGANLZMZHWJPFY-UHFFFAOYSA-N	212.20266	COc1ccc(NCCO)cc1[N+]([O-])=O	2-[(4-methoxy-3-nitrophenyl)amino]ethanol		chebi:48727		patent	EP1852414;	;formula	C9H12N2O4
chebi:84790				trans-3-hexenoyl-CoA(4-)		859.63200	C27H40N7O17P3S	SKDDJNFRAZIJIG-SYLRIUJSSA-J	CC\\C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3E-hexenoyl-CoA(4-)	(3E)-hexenoyl-CoA	3trans-hexenoyl-CoA(4-)	InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/b6-5+/t16-,20-,21-,22+,26-/m1/s1		chebi:90546	chebi:85493	chebi:58521		formula	C27H40N7O17P3S
chebi:130342				(1R)-1'-[(3-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-N-propyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		CCCNC(=O)N1CC2(CCN(CC2)C(=O)C3=CC(=CC=C3)F)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC	InChI=1S/C28H33FN4O4/c1-3-11-30-27(36)33-17-28(9-12-32(13-10-28)26(35)18-5-4-6-19(29)14-18)24-21-8-7-20(37-2)15-22(21)31-25(24)23(33)16-34/h4-8,14-15,23,31,34H,3,9-13,16-17H2,1-2H3,(H,30,36)/t23-/m0/s1	C28H33FN4O4	AMRZZRHTSOWILQ-QHCPKHFHSA-N	508.585				lincs	LSM-41891;	;formula	C28H33FN4O4
chebi:61529				alpha-L-Fucp-(1->2)-beta-D-Galp		alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranose	alpha-L-fucosyl-(1->2)-beta-D-galactose	Fuca1-2Galb	alpha-Fuc-(1->2)-beta-Gal	alphaFuc(1-2)betaGal	alpha-Fucp-(1->2)-beta-Galp	blood group antigen H	2-O-alpha-L-fucopyranosyl-beta-D-galactopyranose	C12H22O10	326.29710	InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5+,6-,7+,8-,9-,10+,11+,12-/m0/s1	alpha-L-Fuc-(1->2)-beta-D-Gal	VSRVRBXGIRFARR-URMRTOKHSA-N	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	Fucalpha-1->2Galbeta	H antigen disaccharide	H disaccharide	Fucalpha1-2Galbeta	2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranose		chebi:62857		pmid	1609521	19443021	1591768	7531759	25568069;	;formula	C12H22O10;	;reaxys	1290803
chebi:119534				(2S,3R)-8-(2-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		SHRVDEFCKQVYRH-BIENJYKASA-N	InChI=1S/C21H26FN3O3/c1-13-11-25(14(2)12-26)21(27)17-8-15(16-6-4-5-7-18(16)22)9-24-20(17)28-19(13)10-23-3/h4-9,13-14,19,23,26H,10-12H2,1-3H3/t13-,14+,19-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@@H]1CNC)[C@@H](C)CO	C21H26FN3O3	387.449				lincs	LSM-30981;	;formula	C21H26FN3O3
chebi:102996				N-[(2S,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide		OWPXWWCVMFAFIQ-DCLXLUIPSA-N	483.066	CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@H]([C@@H](C)CN(CC2=CC=CC=C2Cl)[C@H](C)CO)OC	C24H35ClN2O4S	InChI=1S/C24H35ClN2O4S/c1-18-10-12-22(13-11-18)32(29,30)26(4)16-24(31-5)19(2)14-27(20(3)17-28)15-21-8-6-7-9-23(21)25/h6-13,19-20,24,28H,14-17H2,1-5H3/t19-,20+,24+/m0/s1		chebi:35358		lincs	LSM-14342;	;formula	C24H35ClN2O4S
chebi:93990				6,11-dioxo-12-naphtho[2,3-b]indolizinecarboxylic acid ethyl ester		319.312	InChI=1S/C19H13NO4/c1-2-24-19(23)14-13-9-5-6-10-20(13)16-15(14)17(21)11-7-3-4-8-12(11)18(16)22/h3-10H,2H2,1H3	RCDIUAFMNCXJRV-UHFFFAOYSA-N	CCOC(=O)C1=C2C=CC=CN2C3=C1C(=O)C4=CC=CC=C4C3=O	C19H13NO4				lincs	LSM-4575;	;formula	C19H13NO4
chebi:105403				4-methoxy-N-[4-[1-[(4-methoxyanilino)-oxomethyl]cyclopentyl]phenyl]benzamide		C27H28N2O4	COC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C3(CCCC3)C(=O)NC4=CC=C(C=C4)OC	444.523	InChI=1S/C27H28N2O4/c1-32-23-13-5-19(6-14-23)25(30)28-21-9-7-20(8-10-21)27(17-3-4-18-27)26(31)29-22-11-15-24(33-2)16-12-22/h5-16H,3-4,17-18H2,1-2H3,(H,28,30)(H,29,31)	VLSCYHLDGQJLAC-UHFFFAOYSA-N		chebi:22702		lincs	LSM-16766;	;formula	C27H28N2O4
chebi:113589				N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide		OICFVEIUUNSOQD-DYLHXGEVSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	C28H43N3O4	485.660	InChI=1S/C28H43N3O4/c1-19-15-31(20(2)18-32)27(33)14-23-13-24(29-28(34)22-7-5-4-6-8-22)11-12-25(23)35-26(19)17-30(3)16-21-9-10-21/h11-13,19-22,26,32H,4-10,14-18H2,1-3H3,(H,29,34)/t19-,20-,26-/m0/s1				lincs	LSM-25021;	;formula	C28H43N3O4
chebi:40460		chebi:49357	chebi:40457	chebi:40366		2'-O-methyladenosine 5'-monophosphate		361.24780	CO[C@@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1n1cnc2c(N)ncnc12	2'-O-methyladenosine 5'-(dihydrogen phosphate)	2'-O-methyl-AMP	InChI=1S/C11H16N5O7P/c1-21-8-7(17)5(2-22-24(18,19)20)23-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1	C11H16N5O7P	TVGFEBXIZUYVFR-IOSLPCCCSA-N		chebi:37096		pdbechem	0AV	A39	A2M;	;reaxys	59877;	;formula	361.24780	C11H16N5O7P
chebi:127690				1-[(3aR,4R,9bR)-8-bromo-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-4-ylethanone		SMISTCVGXCUIKS-DKSSEZFCSA-N	C19H20BrN3O2	InChI=1S/C19H20BrN3O2/c20-13-1-2-16-15(10-13)19-14(17(11-24)22-16)5-8-23(19)18(25)9-12-3-6-21-7-4-12/h1-4,6-7,10,14,17,19,22,24H,5,8-9,11H2/t14-,17+,19-/m1/s1	C1CN([C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)Br)CO)C(=O)CC4=CC=NC=C4	402.285				lincs	LSM-39247;	;formula	C19H20BrN3O2
chebi:46668				amino acid ester		amino acid esters	amino acid ester		chebi:33308		formula	
chebi:18077		chebi:10530	chebi:27000	chebi:14093	chebi:46175		dTTP		Deoxythymidine triphosphate	NHVNXKFIZYSCEB-XLPZGREQSA-N	InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1	C10H17N2O14P3	dTTP	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O	Deoxythymidine 5'-triphosphate	deoxy-TTP	2'-deoxythymidine triphosphate	482.16834	TTP	dThd5'PPP	THYMIDINE-5'-TRIPHOSPHATE	thymidine 5'-(tetrahydrogen triphosphate)	thymidine 5'-triphosphate	pppdT	5'-TTP		chebi:37043		wikipedia	Deoxythymidine_Triphosphate;	;cas	365-08-2;	;pdbechem	TTP;	;kegg	C00459;	;formula	C10H17N2O14P3;	;beilstein	71453;	;drugbank	DB02452;	;knapsack	C00019695
chebi:104246				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		454.563	InChI=1S/C25H34N4O4/c1-17-13-29(14-20-7-6-10-26-12-20)18(2)16-33-23-9-8-21(27-19(3)30)11-22(23)25(31)28(4)15-24(17)32-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,27,30)/t17-,18+,24+/m0/s1	C25H34N4O4	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3	POIAECOHAGPJOS-HOOSLVGPSA-N		chebi:24995		lincs	LSM-15611;	;formula	C25H34N4O4
chebi:120399				[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone		429.429	COC1=CC=C(C=C1)CNC2=NC(=NN2C(=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4	InChI=1S/C23H19N5O4/c1-32-20-13-7-16(8-14-20)15-24-23-25-21(17-5-3-2-4-6-17)26-27(23)22(29)18-9-11-19(12-10-18)28(30)31/h2-14H,15H2,1H3,(H,24,25,26)	C23H19N5O4	NVXZUKLFCQXBAS-UHFFFAOYSA-N				lincs	LSM-31842;	;formula	C23H19N5O4
chebi:100982				2-[(2R,3R,6R)-3-amino-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		C9H15NO4	InChI=1S/C9H15NO4/c1-13-9(12)4-6-2-3-7(10)8(5-11)14-6/h2-3,6-8,11H,4-5,10H2,1H3/t6-,7+,8-/m0/s1	201.220	COC(=O)C[C@@H]1C=C[C@H]([C@@H](O1)CO)N	PDEPTYJJYHVXNY-RNJXMRFFSA-N				lincs	LSM-12355;	;formula	C9H15NO4
chebi:71427				isotridecanoyl-CoA(4-)		11-methyldodecanoyl-coenzyme A(4-)	11-methyldodecanoyl-CoA	C34H56N7O17P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(11-methyldodecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	SAZRNJMTRRCRJX-QYIUPXBKSA-J	11-methyldodecanoyl-CoA(4-)	InChI=1S/C34H60N7O17P3S/c1-22(2)12-10-8-6-5-7-9-11-13-25(43)62-17-16-36-24(42)14-15-37-32(46)29(45)34(3,4)19-55-61(52,53)58-60(50,51)54-18-23-28(57-59(47,48)49)27(44)33(56-23)41-21-40-26-30(35)38-20-39-31(26)41/h20-23,27-29,33,44-45H,5-19H2,1-4H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-4/t23-,27-,28-,29+,33-/m1/s1	CC(C)CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	959.83100	isotridecanoyl-coenzyme A(4-)		chebi:90546	chebi:77332		formula	C34H56N7O17P3S
chebi:101259				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide		377.436	JDHZCDHPHAWVKT-VQHPVUNQSA-N	InChI=1S/C19H27N3O5/c1-21(2)18(24)9-15-3-4-16-17(27-15)12-26-11-14(23)10-22(16)19(25)13-5-7-20-8-6-13/h5-8,14-17,23H,3-4,9-12H2,1-2H3/t14-,15-,16-,17+/m1/s1	C19H27N3O5	CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CC=NC=C3)O		chebi:26420	chebi:33859		lincs	LSM-12626;	;formula	C19H27N3O5
chebi:98078				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-piperidin-1-ylpropanamide		CTEVGNUGMCZMIF-WMTXJRDZSA-N	471.593	C25H37N5O4	InChI=1S/C25H37N5O4/c1-33-20-7-5-19(6-8-20)23-17-30(28-27-23)16-11-21-9-10-22(24(18-31)34-21)26-25(32)12-15-29-13-3-2-4-14-29/h5-8,17,21-22,24,31H,2-4,9-16,18H2,1H3,(H,26,32)/t21-,22+,24+/m0/s1	COC1=CC=C(C=C1)C2=CN(N=N2)CC[C@@H]3CC[C@H]([C@H](O3)CO)NC(=O)CCN4CCCCC4				lincs	LSM-9457;	;formula	C25H37N5O4
chebi:74690				2-hydroxy-L-tryptophan		220.22460	(2S)-2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid	InChI=1S/C11H12N2O3/c12-8(11(15)16)5-7-6-3-1-2-4-9(6)13-10(7)14/h1-4,8,13-14H,5,12H2,(H,15,16)/t8-/m0/s1	C11H12N2O3	2-hydroxy-L-tryptophan	VAUYGGXCASQWHK-QMMMGPOBSA-N	N[C@@H](Cc1c(O)[nH]c2ccccc12)C(O)=O		chebi:70769	chebi:83822		reaxys	8149893;	;formula	C11H12N2O3
chebi:103831				2-[(4-methyl-2-quinolinyl)hydrazinylidene]pentanedioic acid		InChI=1S/C15H15N3O4/c1-9-8-13(16-11-5-3-2-4-10(9)11)18-17-12(15(21)22)6-7-14(19)20/h2-5,8H,6-7H2,1H3,(H,16,18)(H,19,20)(H,21,22)	CC1=CC(=NC2=CC=CC=C12)NN=C(CCC(=O)O)C(=O)O	UDHWXDSRBZYMPZ-UHFFFAOYSA-N	C15H15N3O4	301.298				lincs	LSM-15175;	;formula	C15H15N3O4
chebi:3240		chebi:355508		butoconazole		InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2	C19H17Cl3N2S	butoconazol	SWLMUYACZKCSHZ-UHFFFAOYSA-N	1-[4-(4-Chloro-phenyl)-2-(2,6-dichloro-phenylsulfanyl)-butyl]-1H-imidazole	Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1	butoconazole	1-{4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole	Butoconazole	butoconazolum	411.77600		chebi:35683	chebi:23697		wikipedia	Butoconazole;	;cas	64872-76-0;	;lincs	LSM-1344;	;kegg	C08065	D07598;	;formula	411.77600	C19H17Cl3N2S;	;patent	US4078071;	;beilstein	627151;	;drugbank	DB00639;	;reaxys	627151
chebi:123297				1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-phenylphenyl)urea		JVXQTICAQRFDBP-UHFFFAOYSA-N	InChI=1S/C28H30FN3O/c29-22-15-13-20(14-16-22)19-32-24-9-6-10-25(32)18-23(17-24)30-28(33)31-27-12-5-4-11-26(27)21-7-2-1-3-8-21/h1-5,7-8,11-16,23-25H,6,9-10,17-19H2,(H2,30,31,33)	443.557	C1CC2CC(CC(C1)N2CC3=CC=C(C=C3)F)NC(=O)NC4=CC=CC=C4C5=CC=CC=C5	C28H30FN3O				lincs	LSM-34739;	;formula	C28H30FN3O
chebi:100293				N-[(1S,3S,4aS,9aR)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C23H30N2O5/c26-12-20-23-18(9-16(29-20)10-21(27)24-11-14-3-4-14)17-8-15(5-6-19(17)30-23)25-22(28)7-13-1-2-13/h5-6,8,13-14,16,18,20,23,26H,1-4,7,9-12H2,(H,24,27)(H,25,28)/t16-,18-,20-,23+/m0/s1	C23H30N2O5	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5CC5	WARQVQDGSWZACN-LUFCQUEKSA-N	414.496				lincs	LSM-11668;	;formula	C23H30N2O5
chebi:59201				(2xi)-D-gluco-heptonic acid		(2xi)-D-glycero-D-ido-heptonic acid	InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4+,5-,6?/m1/s1	226.18130	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(O)=O	(2xi)-D-gluco-heptonic acid	(2xi)-D-glycero-D-gulo-heptonic acid	C7H14O8	KWMLJOLKUYYJFJ-GASJEMHNSA-N		chebi:33720	chebi:25384		formula	C7H14O8
chebi:66425				(3beta,16alpha)-16-hydroxy-13,28-epoxyoleanan-3-yl alpha-L-Rhap-(1->2)-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->2)]-alpha-L-arabinopyranoside		1061.25320	InChI=1S/C53H88O21/c1-23-32(57)36(61)39(64)43(68-23)74-42-38(63)34(59)25(20-55)70-46(42)71-26-21-66-45(41(35(26)60)73-44-40(65)37(62)33(58)24(19-54)69-44)72-31-11-12-49(6)27(48(31,4)5)9-13-50(7)28(49)10-14-53-29-17-47(2,3)15-16-52(29,22-67-53)30(56)18-51(50,53)8/h23-46,54-65H,9-22H2,1-8H3/t23-,24+,25+,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50+,51-,52+,53-/m0/s1	MIBQGVWGYOOZBJ-ZDFBONGQSA-N	[H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC[C@]35OC[C@@]6(CCC(C)(C)C[C@@]36[H])[C@H](O)C[C@@]45C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@]1([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	(3beta,16alpha)-16-hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranoside	C53H88O21				pmid	7807121	17243725	21928797;	;formula	C53H88O21;	;reaxys	11058763
chebi:4524				diethyl phenyl phosphate		DHTQKXHLXVUBCF-UHFFFAOYSA-N	CCOP(=O)(OCC)Oc1ccccc1	Phosphoric acid, diethyl phenyl ester	C10H15O4P	Diethyl phenyl phosphate	InChI=1S/C10H15O4P/c1-3-12-15(11,13-4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3	230.198				cas	2510-86-3;	;kegg	C11732;	;formula	C10H15O4P
chebi:124326				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		InChI=1S/C20H32N4O4/c1-12(2)22-20(27)23-15-6-7-17-16(8-15)19(26)24(14(4)11-25)10-13(3)18(28-17)9-21-5/h6-8,12-14,18,21,25H,9-11H2,1-5H3,(H2,22,23,27)/t13-,14+,18+/m0/s1	392.493	NKEDBFYWGSEEHO-PMUMKWKESA-N	C20H32N4O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CNC)[C@H](C)CO		chebi:35618		lincs	LSM-35768;	;formula	C20H32N4O4
chebi:66867				trans,polycis-decaprenyl phosphate		omega, mono-E, poly-Z-decaprenyl phosphate	Decaprenyl phosphate	omega-E-octa-Z-decaprenyl phosphate	trans,octa-cis-decaprenyl phosphate	(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl phosphate	(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl dihydrogen phosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(O)=O	3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38-decaen-1-yl phosphate	mono-trans, poly-cis-Decaprenyl phosphate	779.16540	Decaprenol phosphate	XBEJBEIXLWRYBT-DJNGBRKISA-N	InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39-	C50H83O4P		chebi:16460		pdbechem	DSL;	;kegg	C02970;	;metacyc	CPD-11994;	;formula	C50H83O4P;	;lipid_maps_instance	LMPR03020008
chebi:72001				(3E,5Z)-tetradecadienoyl-CoA		C35H58N7O17P3S	(3E,5Z)-tetradeca-3,5-dienoyl-CoA	megatomoyl-coenzyme A	CCCCCCCC\\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-trans,5-cis-tetradecadienoyl-CoA	(3E,5Z)-tetradeca-3,5-dienoyl-coenzyme A	QADUDNMSWUFMGZ-ROGIYNEGSA-N	3-trans,5-cis-tetradecadienoyl-coenzyme A	(3E,5Z)-tetradecadienoyl-coenzyme A	megatomoyl-CoA	InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-14,22-24,28-30,34,45-46H,4-10,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b12-11-,14-13+/t24-,28-,29-,30+,34-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3E,5Z)-tetradeca-3,5-dienoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	973.85800		chebi:33184	chebi:51006	chebi:85348		metacyc	CPD0-1158;	;formula	C35H58N7O17P3S
chebi:17144		chebi:11464	chebi:19410	chebi:966		2-(3-amino-3-carboxypropyl)-L-histidine		C10H16N4O4	2-(3-carboxy-3-aminopropyl)-L-histidine	2-(3-Carboxy-3-aminopropyl)-L-histidine	NC(CCc1ncc(C[C@H](N)C(O)=O)[nH]1)C(O)=O	256.25860	CJCSNWWKPUXVRD-MLWJPKLSSA-N	InChI=1S/C10H16N4O4/c11-6(9(15)16)1-2-8-13-4-5(14-8)3-7(12)10(17)18/h4,6-7H,1-3,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1	2-(3-amino-3-carboxypropyl)-L-histidine		chebi:84076	chebi:83822		hmdb	HMDB11655;	;formula	C10H16N4O4
chebi:114281				2-(2-furanyl)-3-(4-methylphenyl)imidazo[4,5-b]quinoxaline		326.352	InChI=1S/C20H14N4O/c1-13-8-10-14(11-9-13)24-19(17-7-4-12-25-17)23-18-20(24)22-16-6-3-2-5-15(16)21-18/h2-12H,1H3	CC1=CC=C(C=C1)N2C(=NC3=NC4=CC=CC=C4N=C32)C5=CC=CO5	C20H14N4O	ODTSUZRODNCQKC-UHFFFAOYSA-N				lincs	LSM-25741;	;formula	C20H14N4O
chebi:114488				4-(3-methylphenyl)-3-(5-propan-2-yl-3-thiophenyl)-1H-1,2,4-triazole-5-thione		315.459	C16H17N3S2	JMYWQTYBHNGTSJ-UHFFFAOYSA-N	InChI=1S/C16H17N3S2/c1-10(2)14-8-12(9-21-14)15-17-18-16(20)19(15)13-6-4-5-11(3)7-13/h4-10H,1-3H3,(H,18,20)	CC1=CC(=CC=C1)N2C(=NNC2=S)C3=CSC(=C3)C(C)C				lincs	LSM-25949;	;formula	C16H17N3S2
chebi:122646				N-[(4R,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		475.579	C25H37N3O6	InChI=1S/C25H37N3O6/c1-16-12-28(23(29)15-32-4)17(2)14-34-21-10-9-19(26-24(30)18-7-6-8-18)11-20(21)25(31)27(3)13-22(16)33-5/h9-11,16-18,22H,6-8,12-15H2,1-5H3,(H,26,30)/t16-,17-,22+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	WEZMNWQXUMSVMO-YVHKJVDXSA-N		chebi:24995		lincs	LSM-34089;	;formula	C25H37N3O6
chebi:91243				calcium chloride hexahydrate		InChI=1S/Ca.2ClH.6H2O/h;2*1H;6*1H2/q+2;;;;;;;;/p-2	calcium chloride--water (1/6)	CaCl2.6H2O	[Cl-].[Cl-].[Ca+2].O.O.O.O.O.O	219.076	CaCl2H12O6	QHFQAJHNDKBRBO-UHFFFAOYSA-L				wikipedia	Calcium_chloride;	;formula	CaCl2H12O6;	;cas	7774-34-7;	;drugbank	DB01164;	;reaxys	14675496	16513814;	;pmid	17832579
chebi:66193				deacetyltanghinin		[H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(C2)C[C@]2([H])O[C@]22[C@]3([H])CC[C@]3(C)[C@H](CC[C@]23O)C2=CC(=O)OC2)O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1O	C30H44O9	LVGNJQMAMYJAIL-FWMNQDIBSA-N	(3beta-O-alpha-L-thevetosyl)-14beta-hydroxy-7,8-epoxy-5beta-card-20(22)-enolide	(3beta,5beta,7beta)-3-[(6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxy-7,8-epoxycard-20(22)-enolide	InChI=1S/C30H44O9/c1-15-23(32)25(35-4)24(33)26(37-15)38-18-5-8-27(2)17(12-18)13-21-30(39-21)20(27)7-9-28(3)19(6-10-29(28,30)34)16-11-22(31)36-14-16/h11,15,17-21,23-26,32-34H,5-10,12-14H2,1-4H3/t15-,17-,18-,19+,20+,21-,23-,24-,25+,26-,27-,28+,29+,30+/m0/s1	548.66500		chebi:32955	chebi:26878	chebi:38092		cas	4589-95-1;	;pmid	15305009;	;formula	C30H44O9;	;reaxys	1337482
chebi:61821		chebi:61802		[8)-alpha-Neu5Ac-(2->9)-alpha-Neu5Ac-(2->]n		612.57820	(C22H34N2O16)n	8)-alpha-NAC-(2->9)-alpha-NeuNAC-(2->				pmid	15155652;	;formula	(C22H34N2O16)n
chebi:108263				N-(4,5-dihydrothiazol-2-yl)-3,5-dimethyl-1-adamantanecarboxamide		292.441	XLVMPERBAHLQIC-UHFFFAOYSA-N	InChI=1S/C16H24N2OS/c1-14-5-11-6-15(2,8-14)10-16(7-11,9-14)12(19)18-13-17-3-4-20-13/h11H,3-10H2,1-2H3,(H,17,18,19)	CC12CC3CC(C1)(CC(C3)(C2)C)C(=O)NC4=NCCS4	C16H24N2OS				lincs	LSM-19640;	;formula	C16H24N2OS
chebi:93114				6-(3-methoxyphenyl)-N-(3-pyridinylmethyl)-4-quinazolinamine		COC1=CC=CC(=C1)C2=CC3=C(C=C2)N=CN=C3NCC4=CN=CC=C4	342.395	LFOQBXJAFVJUTK-UHFFFAOYSA-N	C21H18N4O	InChI=1S/C21H18N4O/c1-26-18-6-2-5-16(10-18)17-7-8-20-19(11-17)21(25-14-24-20)23-13-15-4-3-9-22-12-15/h2-12,14H,13H2,1H3,(H,23,24,25)				lincs	LSM-3418;	;formula	C21H18N4O
chebi:58601				alpha-D-glucose 1-phosphate(2-)		C6H11O9P	alpha-D-glucose 1-phosphate	258.11990	OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6-/m1/s1	alpha-D-glucopyranose 1-phosphate	HXXFSFRBOHSIMQ-VFUOTHLCSA-L				beilstein	3560164;	;reaxys	3560164;	;gmelin	2228361;	;formula	C6H11O9P;	;metacyc	GLC-1-P
chebi:46053		chebi:46051	chebi:19337		2,4,6-trinitrotoluene		2,4,6-TNT	C7H5N3O6	Cc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O	1-methyl-2,4,6-trinitrobenzene	trinitrotoluene	2,4,6-Trinitrotoluene	2-methyl-1,3,5-trinitrobenzene	s-trinitrotoluene	TNT	InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3	alpha-TNT	2,4,6-trinitrotoluene	2,4,6-Trinitrotoluol	227.13110	Tritol	SPSSULHKWOKEEL-UHFFFAOYSA-N	Trinitrotoluen	sym-Trinitrotoluol	Trotyl	Trinitrotoluol	s-Trinitrotoluol				wikipedia	Trinitrotoluene;	;cas	118-96-7;	;pdbechem	TNL;	;kegg	C16391;	;formula	227.13110	C7H5N3O6;	;beilstein	1887900;	;drugbank	DB01676;	;reaxys	1887900;	;pmid	19427119	20219247
chebi:127695				N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		539.730	C27H45N3O6S	InChI=1S/C27H45N3O6S/c1-19-15-30(20(2)18-31)27(32)24-14-23(28-37(5,33)34)11-12-25(24)36-21(3)8-6-7-13-35-26(19)17-29(4)16-22-9-10-22/h11-12,14,19-22,26,28,31H,6-10,13,15-18H2,1-5H3/t19-,20+,21-,26+/m0/s1	DRBRVKGUSIXHOZ-KKPNIWNPSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CC3		chebi:24995		lincs	LSM-39252;	;formula	C27H45N3O6S
chebi:88046				cylindrospermopsin		CYL	(-)-cylindrospermopsin	InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13-/m1/s1	[C@@]12(C[C@@H]([C@@H]([C@@]3(N1C(N[C@](C2)([C@H](C4=CC(NC(N4)=O)=O)O)[H])=NC3)[H])C)OS(O)(=O)=O)[H]	(2aS,3R,4S,5aS,7R)-7-[(R)-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl]-3-methyl-2a,3,4,5,5a,6,7,8-octahydro-2H-1,8,8b-triazaacenaphthylen-4-yl hydrogen sulfate	C15H21N5O7S	CYN	LHJPHMKIGRLKDR-VDPNAHCISA-N	415.423		chebi:25704	chebi:35681		cas	143545-90-8;	;wikipedia	Cylindrospermopsin;	;kegg	C19999;	;pmid	25575781	24477983	26191986	25768423	25553582	25219470	18440200	12635096	25661706	24000190	24846598	26091872	11535093	25639895	26209169;	;formula	C15H21N5O7S
chebi:93074				1-(2-bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea		C1=CC=C(C(=C1)NC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])O)Br	352.140	MQBZVUNNWUIPMK-UHFFFAOYSA-N	InChI=1S/C13H10BrN3O4/c14-9-3-1-2-4-10(9)15-13(19)16-11-6-5-8(17(20)21)7-12(11)18/h1-7,18H,(H2,15,16,19)	C13H10BrN3O4				lincs	LSM-3367;	;formula	C13H10BrN3O4
chebi:81380				Coixinden B		C13H14O4	InChI=1S/C13H14O4/c1-8(14)13(15)7-12(17-3)10-6-9(16-2)4-5-11(10)13/h4-7,15H,1-3H3	234.24790	BIUULCNWWFDCPG-UHFFFAOYSA-N	COC1=CC(O)(C(C)=O)c2ccc(OC)cc12		chebi:37910		kegg	C17917;	;formula	C13H14O4
chebi:25401				monomethoxyflavone		monomethoxyflavones	monomethoxyflavone		chebi:25241		formula	
chebi:94846				2-amino-2-methoxypropane-1,3-diol 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]-5-heptenoic acid		C24H45NO8	InChI=1S/C20H34O5.C4H11NO3/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25;1-8-4(5,2-6)3-7/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25);6-7H,2-3,5H2,1H3/t15-,16+,17+,18-,19+;/m0./s1	475.617	CCCCC[C@@H](C=C[C@H]1[C@@H](C[C@@H]([C@@H]1CC=CCCCC(=O)O)O)O)O.COC(CO)(CO)N	RLFNJGOHWGRCER-NULUWHCBSA-N		chebi:26347		lincs	LSM-6063;	;formula	C24H45NO8
chebi:102316				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-phenyl-1-triazolyl)ethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide		InChI=1S/C23H27N5O3/c29-16-22-20(25-23(30)14-18-8-4-5-12-24-18)10-9-19(31-22)11-13-28-15-21(26-27-28)17-6-2-1-3-7-17/h1-8,12,15,19-20,22,29H,9-11,13-14,16H2,(H,25,30)/t19-,20-,22+/m1/s1	421.493	C23H27N5O3	HKZRXKNGDCOEMV-SJBKTWHCSA-N	C1C[C@H]([C@@H](O[C@H]1CCN2C=C(N=N2)C3=CC=CC=C3)CO)NC(=O)CC4=CC=CC=N4				lincs	LSM-13669;	;formula	C23H27N5O3
chebi:39077				eosin b		eosin bluish	disodium 4',5'-dibromo-2',7'-dinitro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate	QGAYMQGSQUXCQO-UHFFFAOYSA-L	C.I. 45400	Saffrosine	Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 4',5'-dibromo-3',6'-dihydroxy-2',7'-dinitro-, disodium salt	2-(4,5-Dibromo-3,6-dihydroxy-2,7-dinitroxanthen-9-yl)-benzoic acid, disodium salt	C.I. Acid Red 91	[Na+].[Na+].[O-]c1c(Br)c2Oc3c(Br)c([O-])c(cc3C3(OC(=O)c4ccccc34)c2cc1[N+]([O-])=O)[N+]([O-])=O	Dibromodinitrofluorescein sodium	acid red 91	624.05726	C10H8Br2N2O9.2Na	InChI=1S/C20H8Br2N2O9.2Na/c21-13-15(25)11(23(28)29)5-9-17(13)32-18-10(6-12(24(30)31)16(26)14(18)22)20(9)8-4-2-1-3-7(8)19(27)33-20;;/h1-6,25-26H;;/q;2*+1/p-2	imperial red				cas	548-24-3;	;formula	C10H8Br2N2O9.2Na
chebi:122767				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		SADWOVYOXJOVIV-YTZAWJCFSA-N	InChI=1S/C26H35N5O4/c1-17-12-31(13-19-10-27-16-28-11-19)18(2)15-35-23-8-7-21(29-25(32)20-5-6-20)9-22(23)26(33)30(3)14-24(17)34-4/h7-11,16-18,20,24H,5-6,12-15H2,1-4H3,(H,29,32)/t17-,18+,24+/m1/s1	C26H35N5O4	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CN=C4	481.588		chebi:24995		lincs	LSM-34210;	;formula	C26H35N5O4
chebi:75111				1-acyl-sn-glycero-3-phosphoglycerol(1-)		C7H13O9PR	OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O	1-acyl-3-sn-phosphatidylglycerol(1-)	1-acyl-sn-glycero-3-phosphoglycerol		chebi:78211		formula	C7H13O9PR
chebi:79160				oscr#38		21-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]heneicosanoic acid	472.69820	21-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]henicosanoic acid	QTWKPFXARCNFRK-AMBDWCSGSA-N	21-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-heneicosanoic acid	C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O	21-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-henicosanoic acid	InChI=1S/C27H52O6/c1-23-24(28)22-25(29)27(33-23)32-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-26(30)31/h23-25,27-29H,2-22H2,1H3,(H,30,31)/t23-,24+,25+,27+/m0/s1	C27H52O6		chebi:25384		cas	1355682-47-1;	;smid	oscr%2338;	;reaxys	22233516;	;formula	C27H52O6;	;pmid	22239548
chebi:92463				4-[(1-methyl-2-oxo-4-quinolinyl)oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]butanamide		CN1C2=CC=CC=C2C(=CC1=O)OCCCC(=O)NC3=NC=CC(=C3)C(F)(F)F	CYAUHOSEQIDURR-UHFFFAOYSA-N	InChI=1S/C20H18F3N3O3/c1-26-15-6-3-2-5-14(15)16(12-19(26)28)29-10-4-7-18(27)25-17-11-13(8-9-24-17)20(21,22)23/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,24,25,27)	405.371	C20H18F3N3O3				lincs	LSM-2578;	;formula	C20H18F3N3O3
chebi:113984				1-[[(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		523.625	InChI=1S/C28H37N5O5/c1-19-16-33(20(2)18-34)27(35)24-14-21(8-7-13-31(3)4)15-29-26(24)38-25(19)17-32(5)28(36)30-22-9-11-23(37-6)12-10-22/h9-12,14-15,19-20,25,34H,13,16-18H2,1-6H3,(H,30,36)/t19-,20+,25+/m1/s1	HTMGNWWTKIFEMM-RNHFSVANSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO	C28H37N5O5				lincs	LSM-25416;	;formula	C28H37N5O5
chebi:96162				2-[[[(2R,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		InChI=1S/C23H28BrN3O5/c1-14-10-27(15(2)13-28)22(29)19-8-17(24)9-25-21(19)32-20(14)12-26(3)11-16-6-4-5-7-18(16)23(30)31/h4-9,14-15,20,28H,10-13H2,1-3H3,(H,30,31)/t14-,15-,20-/m0/s1	NTJUTHLQVNPFFN-AVYPCKFXSA-N	506.390	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)CC3=CC=CC=C3C(=O)O)Br)[C@@H](C)CO	C23H28BrN3O5		chebi:22723		lincs	LSM-7541;	;formula	C23H28BrN3O5
chebi:78441				octacosanal		n-octacosan-1-al	n-octacosanal	montanic aldehyde	octacosanal	1-octacosanal	InChI=1S/C28H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h28H,2-27H2,1H3	408.74360	C28H56O	LVXORIXZNUNHGQ-UHFFFAOYSA-N	montanaldehyde	CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O		chebi:84587	chebi:17176		agr	IND43895656;	;hmdb	HMDB29690;	;formula	C28H56O;	;lipid_maps_instance	LMFA06000108;	;cas	22725-64-0;	;metacyc	CPD-7884;	;reaxys	1883257
chebi:51591				subphthalocyaninate(2-)		GOPACOBFGLQZSF-UHFFFAOYSA-N	(1Z,10Z,20Z)-2,11,20,28,29,30-hexaazaheptacyclo[19.6.1.1(3,10).1(12,19).0(4,9).0(13,18).0(22,27)]triaconta-1,3(30),4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene-28,29-diide	384.39252	C24H12N6	c1ccc2c3nc(nc4[n-]c(nc5[n-]c(n3)c3ccccc53)c3ccccc43)c2c1	InChI=1S/C24H12N6/c1-2-8-14-13(7-1)19-25-20(14)29-22-17-11-5-6-12-18(17)24(27-22)30-23-16-10-4-3-9-15(16)21(26-23)28-19/h1-12H/q-2				beilstein	11082766;	;formula	C24H12N6
chebi:111230				2-[3-[[[1-oxo-2-(8-quinolinyloxy)ethyl]hydrazinylidene]methyl]-1-indolyl]acetic acid methyl ester		416.430	C23H20N4O4	COC(=O)CN1C=C(C2=CC=CC=C21)C=NNC(=O)COC3=CC=CC4=C3N=CC=C4	InChI=1S/C23H20N4O4/c1-30-22(29)14-27-13-17(18-8-2-3-9-19(18)27)12-25-26-21(28)15-31-20-10-4-6-16-7-5-11-24-23(16)20/h2-13H,14-15H2,1H3,(H,26,28)	YMWPUFARMXBPQC-UHFFFAOYSA-N		chebi:46874		lincs	LSM-22686;	;formula	C23H20N4O4
chebi:106254				LSM-17615		C22H35N3O5S	CCCNC(=O)N(C)C[C@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C=CC)[C@@H](C)CO)C	BVEGZLWFKAUDHP-UWVAXJGDSA-N	InChI=1S/C22H35N3O5S/c1-6-8-18-9-10-21-19(12-18)30-20(14-24(5)22(27)23-11-7-2)16(3)13-25(17(4)15-26)31(21,28)29/h6,8-10,12,16-17,20,26H,7,11,13-15H2,1-5H3,(H,23,27)/t16-,17+,20+/m1/s1	453.597				lincs	LSM-17615;	;formula	C22H35N3O5S
chebi:101254				2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		InChI=1S/C22H33N3O5S/c1-17-5-8-19(9-6-17)31(28,29)24-20-10-7-18(30-21(20)16-26)15-22(27)23-11-14-25-12-3-2-4-13-25/h5-10,18,20-21,24,26H,2-4,11-16H2,1H3,(H,23,27)/t18-,20-,21-/m0/s1	VUOOERVJSWLFKU-JBACZVJFSA-N	C22H33N3O5S	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCCN3CCCCC3	451.581		chebi:35358		lincs	LSM-12622;	;formula	C22H33N3O5S
chebi:79610				9-Fluoro-17beta-hydroxy-6alpha,17-dimethylandrost-4-ene-3,11-dione		InChI=1S/C21H29FO3/c1-12-9-16-14-6-8-20(4,25)19(14,3)11-17(24)21(16,22)18(2)7-5-13(23)10-15(12)18/h10,12,14,16,25H,5-9,11H2,1-4H3/t12-,14-,16-,18-,19-,20-,21-/m0/s1	C[C@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)CC(=O)[C@]2(F)[C@@]2(C)CCC(=O)C=C12	348.45160	ROEQORMRPIEYSE-FXZCQDAKSA-N	C21H29FO3				kegg	C15091;	;formula	C21H29FO3
chebi:59695				cyproheptadine hydrochloride (anhydrous)		4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride	cyproheptadine hydrochloride anhydrous	InChI=1S/C21H21N.ClH/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;/h2-11H,12-15H2,1H3;1H	anhydrous cyproheptadine hydrochloride	ZPMVNZLARAEGHB-UHFFFAOYSA-N	cyproheptadine hydrochloride	cyproheptadine HCl	Cl.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12	323.85900	cyproheptadine hydrochloride (anh.)	C21H22ClN				beilstein	3575322;	;cas	969-33-5;	;reaxys	3575322;	;formula	C21H22ClN
chebi:122199				2-[(3-fluorophenyl)methyl-(phenylmethyl)amino]ethanol		C1=CC=C(C=C1)CN(CCO)CC2=CC(=CC=C2)F	InChI=1S/C16H18FNO/c17-16-8-4-7-15(11-16)13-18(9-10-19)12-14-5-2-1-3-6-14/h1-8,11,19H,9-10,12-13H2	259.319	VLXQNFHVIMKNHX-UHFFFAOYSA-N	C16H18FNO				lincs	LSM-33642;	;formula	C16H18FNO
chebi:83733				(R)-vinclozolin		C12H9Cl2NO3	InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3/t12-/m1/s1	FSCWZHGZWWDELK-GFCCVEGCSA-N	C[C@@]1(OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1)C=C	(5R)-3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-2,4-oxazolidinedione	286.11100		chebi:83732		reaxys	8626241;	;formula	C12H9Cl2NO3
chebi:126338				(6R,7R,8S)-N-(4-fluorophenyl)-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C1[C@H]2[C@H]([C@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F	UMFBOOTUKJSJFJ-JBRSBNLGSA-N	C26H23F2N3O3	InChI=1S/C26H23F2N3O3/c27-19-8-10-21(11-9-19)29-26(34)30-13-22-25(23(15-32)31(22)24(33)14-30)17-6-4-16(5-7-17)18-2-1-3-20(28)12-18/h1-12,22-23,25,32H,13-15H2,(H,29,34)/t22-,23+,25+/m0/s1	463.477				lincs	LSM-37904;	;formula	C26H23F2N3O3
chebi:82817				ent-diltiazem hydrochloride		ent-diltiazem HCl	InChI=1S/C22H26N2O4S.ClH/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;/h5-12,20-21H,13-14H2,1-4H3;1H/t20-,21+;/m0./s1	l-cis-diltiazem hydrochloride	HDRXZJPWHTXQRI-JUDYQFGCSA-N	(-)-cis-diltiazem hydrochloride	Cl.COc1ccc(cc1)[C@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@H]1OC(C)=O	2-[(2R,3R)-3-acetoxy-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]-N,N-dimethylethanaminium chloride	(-)-cis-diltiazem HCl	450.97900	(2R-cis)-3-acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one monohydrochloride	C22H27ClN2O4S	(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate hydrochloride	l-cis-diltiazem HCl				cas	42399-54-2;	;pmid	20436480;	;formula	C22H27ClN2O4S
chebi:87454				alpha-D-Galp-(1->4)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Galp-(1->4)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		C74H124N4O56	1965.76960	Gala1-4Galb1-3GlcNAcb1-2Mana1-6(Gala1-4Galb1-3GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4GlcNAcb	alpha-D-Gal-(1->4)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Gal-(1->4)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	InChI=1S/C74H124N4O56/c1-16(89)75-31-42(100)55(26(11-85)115-64(31)113)126-65-32(76-17(2)90)43(101)56(27(12-86)122-65)127-72-54(112)61(132-74-63(47(105)38(96)23(8-82)121-74)134-67-34(78-19(4)92)60(40(98)25(10-84)117-67)131-71-53(111)49(107)58(29(14-88)124-71)129-69-51(109)45(103)36(94)21(6-80)119-69)41(99)30(125-72)15-114-73-62(46(104)37(95)22(7-81)120-73)133-66-33(77-18(3)91)59(39(97)24(9-83)116-66)130-70-52(110)48(106)57(28(13-87)123-70)128-68-50(108)44(102)35(93)20(5-79)118-68/h20-74,79-88,93-113H,5-15H2,1-4H3,(H,75,89)(H,76,90)(H,77,91)(H,78,92)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48-,49-,50-,51-,52-,53-,54+,55-,56-,57+,58+,59-,60-,61+,62+,63+,64-,65+,66+,67+,68-,69-,70+,71+,72+,73+,74-/m1/s1	alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	XANWSESPOMQLDZ-WELLNALTSA-N				pmid	25568069;	;formula	C74H124N4O56
chebi:4372				(6S)-dehydrovomifoliol		(6R)-6-Hydroxy-3-oxo-alpha-ionone	222.28022	InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1	Dehydrovomifoliol	(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one	(4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-enyl]cyclohex-2-en-1-one	C13H18O3	JJRYPZMXNLLZFH-URWSZGRFSA-N	CC(=O)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C		chebi:18429		beilstein	2050827;	;cas	15764-81-5;	;kegg	C02533;	;formula	C13H18O3
chebi:5759				Honokiol		C18H18O2	Oc1ccc(cc1CC=C)-c1cc(CC=C)ccc1O	Honokiol	266.335	InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2	FVYXIJYOAGAUQK-UHFFFAOYSA-N				cas	564-73-8;	;lincs	LSM-6013;	;kegg	C10630;	;knapsack	C00002609;	;formula	C18H18O2
chebi:77439				p-coutaric acid		2-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}succinic acid	coutaric acid	296.22960	InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)	OC(C(OC(=O)C=Cc1ccc(O)cc1)C(O)=O)C(O)=O	INYJZRKTYXTZHP-UHFFFAOYSA-N	C13H12O8		chebi:35692	chebi:63440	chebi:36087		wikipedia	Coutaric_acid;	;hmdb	HMDB29225;	;pmid	23697175;	;formula	C13H12O8
chebi:101910				N-[(2R,3S)-4-[benzenesulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide		C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@H](CN(C)C(=O)C2=NC=CN=C2)OC	C21H30N4O5S	InChI=1S/C21H30N4O5S/c1-16(20(30-4)14-24(3)21(27)19-12-22-10-11-23-19)13-25(17(2)15-26)31(28,29)18-8-6-5-7-9-18/h5-12,16-17,20,26H,13-15H2,1-4H3/t16-,17-,20-/m0/s1	RULZJLKRRRCHIA-ZWOKBUDYSA-N	450.554		chebi:35358		lincs	LSM-13271;	;formula	C21H30N4O5S
chebi:71959				3-amino-5-hydroxybenzoate		Nc1cc(O)cc(c1)C([O-])=O	QPEJHSFTZVMSJH-UHFFFAOYSA-M	InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)/p-1	3-amino-5-hydroxybenzoate	C7H6NO3	152.12740		chebi:25388	chebi:22494		metacyc	CPD-10231;	;formula	C7H6NO3;	;pmid	9497318
chebi:66513				sophoraflavanone L		SXRPAWKWQUYIOI-UHFFFAOYSA-N	424.48620	5,2',4'-trihydroxy-7-(gamma,gamma-dimethylallyloxy)-8-(gamma,gamma-dimethylallyl)flavanone	InChI=1S/C25H28O6/c1-14(2)5-7-18-22(30-10-9-15(3)4)12-20(28)24-21(29)13-23(31-25(18)24)17-8-6-16(26)11-19(17)27/h5-6,8-9,11-12,23,26-28H,7,10,13H2,1-4H3	CC(C)=CCOc1cc(O)c2C(=O)CC(Oc2c1CC=C(C)C)c1ccc(O)cc1O	2-(2,4-dihydroxyphenyl)-5-hydroxy-8-(3-methylbut-2-en-1-yl)-7-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-4H-chromen-4-one	C25H28O6		chebi:38739		pmid	16933887;	;formula	C25H28O6;	;reaxys	15869809
chebi:115234				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzenesulfonamide		537.672	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C29H35N3O5S/c1-20-17-30-21(2)19-37-27-15-12-24(16-26(27)29(33)32(3)18-28(20)36-4)31-38(34,35)25-13-10-23(11-14-25)22-8-6-5-7-9-22/h5-16,20-21,28,30-31H,17-19H2,1-4H3/t20-,21+,28+/m0/s1	C29H35N3O5S	HSWIGQKLSXZYGZ-BALWLHIASA-N		chebi:24995		lincs	LSM-26692;	;formula	C29H35N3O5S
chebi:85609				satraplatin		CKNPWBAXEKSCRG-UHFFFAOYSA-J	BMY 45594	500.28300	JM216	Bis-acetatoamminedichlorocyclohexylamine platinum(IV)	JM-216	satraplatin	C10H22Cl2N2O4Pt	CC(=O)O[Pt--]([NH3+])(Cl)(Cl)([NH2+]C1CCCCC1)OC(C)=O	BMY-45594	bis(acetato-kappaO)(ammine)dichloro(cyclohexanamine)platinum	InChI=1S/C6H13N.2C2H4O2.2ClH.H3N.Pt/c7-6-4-2-1-3-5-6;2*1-2(3)4;;;;/h6H,1-5,7H2;2*1H3,(H,3,4);2*1H;1H3;/q;;;;;;+4/p-4				wikipedia	Satraplatin;	;kegg	D05807;	;formula	C10H22Cl2N2O4Pt;	;cas	129580-63-8;	;pmid	23433892	22643969	25556988	23429330	9658208	25435590	25382189	21481618	23684781;	;reaxys	22320762
chebi:99483				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		428.436	InChI=1S/C22H24N2O7/c1-29-14-5-2-12(3-6-14)23-22(28)24-13-4-7-18-16(8-13)17-9-15(10-20(26)27)30-19(11-25)21(17)31-18/h2-8,15,17,19,21,25H,9-11H2,1H3,(H,26,27)(H2,23,24,28)/t15-,17+,19-,21-/m0/s1	WGYNXZDTDZWEBG-MRCYXTNMSA-N	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)O	C22H24N2O7				lincs	LSM-10862;	;formula	C22H24N2O7
chebi:91828				1-[2-[(2-amino-1-oxopropyl)amino]-3-methyl-1-oxobutyl]-N-(diphenylmethyl)-2-pyrrolidinecarboxamide		InChI=1S/C26H34N4O3/c1-17(2)22(28-24(31)18(3)27)26(33)30-16-10-15-21(30)25(32)29-23(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,17-18,21-23H,10,15-16,27H2,1-3H3,(H,28,31)(H,29,32)	450.574	C26H34N4O3	CC(C)C(C(=O)N1CCCC1C(=O)NC(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)C(C)N	WKJJKOCFFPMSNU-UHFFFAOYSA-N		chebi:16670		lincs	LSM-1743;	;formula	C26H34N4O3
chebi:127144				N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		C27H32Cl2F3N3O4	WYNCONGFJQZCFS-OJLQRUNKSA-N	InChI=1S/C27H32Cl2F3N3O4/c1-16-12-35(17(2)15-36)26(38)20-11-19(33-25(37)8-9-27(30,31)32)5-7-23(20)39-24(16)14-34(3)13-18-4-6-21(28)22(29)10-18/h4-7,10-11,16-17,24,36H,8-9,12-15H2,1-3H3,(H,33,37)/t16-,17-,24+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	590.463		chebi:23697		lincs	LSM-38706;	;formula	C27H32Cl2F3N3O4
chebi:50211		chebi:15037	chebi:26538		retinol		retinol	InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3	3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol	C20H30O	286.45160	CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CCO	FPIPGXGPPPQFEQ-UHFFFAOYSA-N		chebi:15734		lincs	LSM-5317;	;metacyc	Retinols;	;formula	286.45160	C20H30O
chebi:113677				1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		511.614	YWOLVGYTMULQAH-IECBHUPTSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@H](C)CO	C27H37N5O5	InChI=1S/C27H37N5O5/c1-17(2)28-26(35)29-21-11-12-23-22(13-21)25(34)32(19(4)16-33)14-18(3)24(37-23)15-31(5)27(36)30-20-9-7-6-8-10-20/h6-13,17-19,24,33H,14-16H2,1-5H3,(H,30,36)(H2,28,29,35)/t18-,19-,24+/m1/s1				lincs	LSM-25109;	;formula	C27H37N5O5
chebi:114054				2-cyclopropyl-N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		490.657	RFSJWOMDBGLSJS-ROKPMTFOSA-N	InChI=1S/C26H38N2O5S/c1-18(2)7-6-8-21-11-12-25-23(13-21)33-24(16-27(5)26(30)14-22-9-10-22)19(3)15-28(20(4)17-29)34(25,31)32/h11-13,18-20,22,24,29H,7,9-10,14-17H2,1-5H3/t19-,20+,24-/m0/s1	C26H38N2O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@H]1CN(C)C(=O)CC3CC3)[C@H](C)CO		chebi:35618		lincs	LSM-25486;	;formula	C26H38N2O5S
chebi:48845				eseroline		CN1CC[C@]2(C)[C@H]1N(C)c1ccc(O)cc21	218.29480	C13H18N2O	HKGWQUVGHPDEBZ-OLZOCXBDSA-N	(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-ol	InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/t12-,13+/m1/s1				wikipedia	Eseroline;	;beilstein	85274;	;lincs	LSM-36457;	;formula	C13H18N2O;	;cas	469-22-7;	;pmid	6293841	8961166	7279315	22931533	2251681	7194726;	;reaxys	85274
chebi:116471				2-[2-[4-(2-fluorophenyl)-1-piperazinyl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one		C19H18FN3O4S	C1CN(CCN1C2=CC=CC=C2F)C(=O)CN3C(=O)C4=CC=CC=C4S3(=O)=O	JCLPGYGJSIWNCO-UHFFFAOYSA-N	403.429	InChI=1S/C19H18FN3O4S/c20-15-6-2-3-7-16(15)21-9-11-22(12-10-21)18(24)13-23-19(25)14-5-1-4-8-17(14)28(23,26)27/h1-8H,9-13H2				lincs	LSM-27925;	;formula	C19H18FN3O4S
chebi:66582				litseaefoloside C		614.55080	COc1cc(ccc1O)C(=O)OCc1ccc(O[C@@H]2O[C@H](COC(=O)\\C=C\\c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1	3-hydroxy-4-O-beta-D-(6-O-caffeoylglucopyranosyl)benzyl vanilloate	InChI=1S/C30H30O14/c1-40-23-12-17(5-7-19(23)32)29(39)42-13-16-3-8-22(21(34)11-16)43-30-28(38)27(37)26(36)24(44-30)14-41-25(35)9-4-15-2-6-18(31)20(33)10-15/h2-12,24,26-28,30-34,36-38H,13-14H2,1H3/b9-4+/t24-,26-,27+,28-,30-/m1/s1	C30H30O14	4-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-3-hydroxybenzyl 4-hydroxy-3-methoxybenzoate	IMVLKRZWKQBCNJ-ZAHDVKFQSA-N	[4-[(2S,3R,4S,5S,6R)-6-[[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]methyl4-hydroxy-3-methoxybenzoate		chebi:22798	chebi:36087		pmid	16252920;	;formula	C30H30O14;	;reaxys	18614352
chebi:94129				2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetic acid		C11H13BrO5	305.122	CCOC1=C(C=C(C(=C1)CO)Br)OCC(=O)O	HXTJKFGWUCMBNE-UHFFFAOYSA-N	InChI=1S/C11H13BrO5/c1-2-16-9-3-7(5-13)8(12)4-10(9)17-6-11(14)15/h3-4,13H,2,5-6H2,1H3,(H,14,15)		chebi:25384		lincs	LSM-4739;	;formula	C11H13BrO5
chebi:104930				8-methoxy-1-(4-methoxyphenyl)-3-methyl-2-oxidobenzofuro[3,2-c]pyridin-2-ium		InChI=1S/C20H17NO4/c1-12-10-18-19(16-11-15(24-3)8-9-17(16)25-18)20(21(12)22)13-4-6-14(23-2)7-5-13/h4-11H,1-3H3	C20H17NO4	335.354	CC1=[N+](C(=C2C(=C1)OC3=C2C=C(C=C3)OC)C4=CC=C(C=C4)OC)[O-]	DIPRAFIKGBYDDD-UHFFFAOYSA-N				lincs	LSM-16293;	;formula	C20H17NO4
chebi:98971				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		501.575	XWECZACFMCVSEP-QYSLXRHESA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5	C29H31N3O5	InChI=1S/C29H31N3O5/c1-18(20-5-3-2-4-6-20)31-28(35)16-22-15-24-23-14-21(32-27(34)13-19-9-11-30-12-10-19)7-8-25(23)37-29(24)26(17-33)36-22/h2-12,14,18,22,24,26,29,33H,13,15-17H2,1H3,(H,31,35)(H,32,34)/t18-,22-,24+,26-,29-/m0/s1				lincs	LSM-10350;	;formula	C29H31N3O5
chebi:92830				(2R)-1-[(4,8-dimethoxy-7-furo[2,3-b]quinolinyl)oxy]-3-methylbutane-2,3-diol		InChI=1S/C18H21NO6/c1-18(2,21)13(20)9-25-12-6-5-10-14(16(12)23-4)19-17-11(7-8-24-17)15(10)22-3/h5-8,13,20-21H,9H2,1-4H3/t13-/m1/s1	CC(C)([C@@H](COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC)O)O	347.363	FGANMDNHTVJAHL-CYBMUJFWSA-N	C18H21NO6				lincs	LSM-3052;	;formula	C18H21NO6
chebi:132048				N-icosanoyltaurine(1-)		N-arachidoyl-taurine(1-)	N-eicosanoyltaurine(1-)	VQNADUSXOPUIFY-UHFFFAOYSA-M	N-eicosanoyl-taurine	C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCC	N-icosanoyl-taurine(1-)	InChI=1S/C22H45NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h2-21H2,1H3,(H,23,24)(H,25,26,27)/p-1	C22H44NO4S	418.656	2-(icosanoylamino)ethane-1-sulfonate	N-arachidoyltaurine(1-)		chebi:132040		pmid	17116739;	;formula	C22H44NO4S
chebi:113933				2-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		InChI=1S/C29H33FN2O6S/c1-19-16-32(20(2)18-33)39(35,36)28-13-12-22(21-8-7-9-23(14-21)37-4)15-26(28)38-27(19)17-31(3)29(34)24-10-5-6-11-25(24)30/h5-15,19-20,27,33H,16-18H2,1-4H3/t19-,20+,27-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO	556.648	TXBXSWUOPNBBNR-IOKPGSKQSA-N	C29H33FN2O6S				lincs	LSM-25365;	;formula	C29H33FN2O6S
chebi:129141				1-[(2S,3S)-2-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(2-pyridinyl)ethanone		428.484	InChI=1S/C25H24N4O3/c30-15-21-23(18-7-2-1-3-8-18)25(29(21)24(32)19-9-6-11-26-14-19)16-28(17-25)22(31)13-20-10-4-5-12-27-20/h1-12,14,21,23,30H,13,15-17H2/t21-,23+/m1/s1	C25H24N4O3	C1C2(CN1C(=O)CC3=CC=CC=N3)[C@H]([C@H](N2C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5	WYNVVLFFXKOHGG-GGAORHGYSA-N				lincs	LSM-40692;	;formula	C25H24N4O3
chebi:127121				[(8R,9R,10R)-6-(benzenesulfonyl)-9-[4-(2-cyclopentylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C28H34N2O3S	C1CCC(C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)S(=O)(=O)C5=CC=CC=C5	OYGJGQMEHJXORO-HZFUHODCSA-N	478.648	InChI=1S/C28H34N2O3S/c31-21-27-28(24-16-14-23(15-17-24)13-12-22-8-4-5-9-22)26-20-29(18-6-7-19-30(26)27)34(32,33)25-10-2-1-3-11-25/h1-3,10-11,14-17,22,26-28,31H,4-9,18-21H2/t26-,27-,28+/m0/s1				lincs	LSM-38683;	;formula	C28H34N2O3S
chebi:124555				N-[(2S,3R)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4,4,4-trifluorobutanamide		FZONNXCMVIPZJC-XVTZWQNCSA-N	594.581	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	C28H33F3N4O7	InChI=1S/C28H33F3N4O7/c1-16-12-35(17(2)14-36)26(38)20-10-18(32-25(37)8-9-28(29,30)31)4-6-21(20)42-24(16)13-34(3)27(39)33-19-5-7-22-23(11-19)41-15-40-22/h4-7,10-11,16-17,24,36H,8-9,12-15H2,1-3H3,(H,32,37)(H,33,39)/t16-,17+,24-/m1/s1				lincs	LSM-35997;	;formula	C28H33F3N4O7
chebi:80642				2-Propyl-2,4-pentadienoic acid		C8H12O2	140.17970	2,4-Diene-VPA	CCC\\C(=C/C=C)C(O)=O	InChI=1S/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h3,5H,1,4,6H2,2H3,(H,9,10)/b7-5+	UUILWXIBBZVJDU-FNORWQNLSA-N		chebi:62499		cas	72010-18-5;	;kegg	C16656;	;formula	C8H12O2
chebi:19869				(1S,2R)-3,4,6-trichlorocyclohexa-3,5-diene-1,2-diol		215.46080	C6H5Cl3O2	(1S,2R)-3,4,6-trichlorocyclohexa-3,5-diene-1,2-diol	3,4,6-trichloro-cis-1,2-dihydroxycyclohexa-3,5-diene	InChI=1S/C6H5Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,5-6,10-11H/t5-,6+/m1/s1	O[C@H]1[C@@H](O)C(Cl)=C(Cl)C=C1Cl	REPDFJGEZLAWCC-RITPCOANSA-N				um-bbd_compid	c0484;	;kegg	C12832;	;formula	C6H5Cl3O2
chebi:16829		chebi:14858	chebi:8311		polyneuridine aldehyde		[H]\\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@](C=O)(C(=O)OC)[C@]2([H])Cc1c3[nH]c2ccccc12	InChI=1S/C21H22N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,11,15,17-18,22H,8-10H2,1-2H3/b12-3-/t15-,17-,18-,21+/m0/s1	BRJNQOSDCDNITN-QZQCDTMFSA-N	C21H22N2O3	polyneuridine aldehyde	Polyneuridine aldehyde	methyl 16-formylsarpagan-17-oate	350.41100		chebi:38481		kegg	C11632;	;formula	C21H22N2O3
chebi:21663				N-acylneuraminates		N-acylneuraminate		chebi:25506		formula	
chebi:108987				N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,5-dimethyl-3-pyrazolecarboxamide		CC1=C(C(=CC=C1)N2C3=C(C=N2)C(CCC3)NC(=O)C4=CC(=NN4C)C)C	InChI=1S/C21H25N5O/c1-13-7-5-9-18(15(13)3)26-19-10-6-8-17(16(19)12-22-26)23-21(27)20-11-14(2)24-25(20)4/h5,7,9,11-12,17H,6,8,10H2,1-4H3,(H,23,27)	BYIUTBBPZFVDJL-UHFFFAOYSA-N	C21H25N5O	363.457				lincs	LSM-20385;	;formula	C21H25N5O
chebi:58233				UDP-L-iduronate(3-)		577.26150	O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	UDP-L-iduronate	C15H19N2O18P2	HDYANYHVCAPMJV-NATFVASJSA-K	UDP-L-iduronate trianion	InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-3/t4-,6-,7+,8+,9-,10-,11-,12-,14?/m1/s1		chebi:63551		formula	C15H19N2O18P2
chebi:120073				LSM-31516		OMNPDJXLWRDGEE-UZINWLIJSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CS4)C5=CC=CC=C5N2C)[C@H](C)CO	C30H35N3O5S2	581.749	InChI=1S/C30H35N3O5S2/c1-20-16-33(21(2)18-34)30(35)29-28(24-12-7-8-13-25(24)32(29)4)23-11-6-5-10-22(23)19-38-26(20)17-31(3)40(36,37)27-14-9-15-39-27/h5-15,20-21,26,34H,16-19H2,1-4H3/t20-,21+,26-/m0/s1		chebi:46867		lincs	LSM-31516;	;formula	C30H35N3O5S2
chebi:42871				(2S)-3-(3-pyridyl)propyl 1-(3,3-dimethyl-1,2-dioxopentyl)pyrrolidine-2-carboxylate		3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)-L-prolinate	(2S)-[3-PYRIDYL-1-PROPYL]-1-[3,3-DIMETHYL-1,2-DIOXOPENTYL]-2-PYRROLIDINECARBOXYLATE	InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1	C20H28N2O4	OQAHHWOPVDDWHD-INIZCTEOSA-N	[H]c1nc([H])c(c([H])c1[H])C([H])([H])C([H])([H])C([H])([H])OC(=O)[C@@]1([H])N(C(=O)C(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]	360.44740		chebi:46874		pdbechem	GPI;	;formula	C20H28N2O4
chebi:36468				polycyclic ether		polycyclic ethers		chebi:37407		formula	
chebi:109807				N-[(2-furanylmethylamino)-oxomethyl]-2-[4-(2-phenylethenylsulfonyl)-1-piperazinyl]acetamide		432.495	UCAUFTLUBFRUPJ-UHFFFAOYSA-N	InChI=1S/C20H24N4O5S/c25-19(22-20(26)21-15-18-7-4-13-29-18)16-23-9-11-24(12-10-23)30(27,28)14-8-17-5-2-1-3-6-17/h1-8,13-14H,9-12,15-16H2,(H2,21,22,25,26)	C1CN(CCN1CC(=O)NC(=O)NCC2=CC=CO2)S(=O)(=O)C=CC3=CC=CC=C3	C20H24N4O5S				lincs	LSM-21235;	;formula	C20H24N4O5S
chebi:32574				D-rhodosamine		175.22552	2,3,6-trideoxy-3-dimethylamino-D-lyxo-hexose	InChI=1S/C8H17NO3/c1-6(11)8(12)7(4-5-10)9(2)3/h5-8,11-12H,4H2,1-3H3/t6-,7-,8+/m1/s1	2,3,6-Trideoxy-3-dimethylamino-D-lyxo-hexopyranose	[H]C([H])(C=O)[C@@]([H])(N(C)C)[C@@]([H])(O)[C@@]([H])(C)O	D-Rhodosamine	C8H17NO3	WMUYJHSRMOORHK-PRJMDXOYSA-N				beilstein	2433032;	;cas	30636-50-1;	;pmid	4795254;	;formula	C8H17NO3
chebi:34530				Allocain-S		InChI=1S/C20H25NO2/c1-4-21(5-2)16(3)19(17-12-8-6-9-13-17)23-20(22)18-14-10-7-11-15-18/h6-16,19H,4-5H2,1-3H3	C20H25NO2	YOGZOJPVXCHKKZ-UHFFFAOYSA-N	CCN(CC)C(C)C(OC(=O)c1ccccc1)c1ccccc1	311.419	Allocain-S		chebi:36054		kegg	C14174;	;formula	C20H25NO2
chebi:69738				N-[(E)-2-(4-Hydroxyphenyl)ethenyl]-3-methylbutanamide		219.27960	HPFHYVCJRAWMEL-BQYQJAHWSA-N	InChI=1S/C13H17NO2/c1-10(2)9-13(16)14-8-7-11-3-5-12(15)6-4-11/h3-8,10,15H,9H2,1-2H3,(H,14,16)/b8-7+	CC(C)CC(=O)N\\C=C\\c1ccc(O)cc1	C13H17NO2				pmid	21591808;	;formula	C13H17NO2
chebi:3638				chloroquine		Artrichin	N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine	N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine	chloroquine	WHTVZRBIWZFKQO-UHFFFAOYSA-N	CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12	Sanoquin	Chloroquine	InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)	319.87200	Chlorochin	cloroquina	Nivaquine B	C18H26ClN3	Reumachlor	Aralen	chloroquinum	Resoquine	Bemaphate	Capquin				wikipedia	Chloroquine;	;lincs	LSM-1901;	;kegg	C07625	D02366;	;formula	C18H26ClN3;	;cas	54-05-7;	;patent	US2233970	DE683692;	;pdbechem	CLQ;	;reaxys	482809;	;beilstein	482809;	;hmdb	HMDB14746;	;gmelin	781126;	;drugbank	DB00608;	;pmid	23852712	23706562	23891850	23580861	23288916	19426658	11198399	25285162	23644906	17594118	18052874	23635029
chebi:78263				1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion		2-azaniumylethyl (2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propyl phosphate	1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine	FIJFPUAJUDAZEY-MNDXXDKYSA-N	GPE(P-18:0/22:6)	CCCCCCCCCCCCCCCC\\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	C45H78NO7P	InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,40-37-/t44-/m1/s1	776.07710	1-(1-enyl-stearoyl)-2-docosahexaenoyl-GPE		chebi:77290		formula	C45H78NO7P
chebi:104257				N-[(5S,6S,9S)-8-[cyclopentyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCC3	489.605	ODEBYALMHVNZLV-IUKKYPGJSA-N	C26H39N3O6	InChI=1S/C26H39N3O6/c1-17-13-29(25(31)19-8-6-7-9-19)18(2)15-35-22-12-20(27-24(30)16-33-4)10-11-21(22)26(32)28(3)14-23(17)34-5/h10-12,17-19,23H,6-9,13-16H2,1-5H3,(H,27,30)/t17-,18-,23+/m0/s1		chebi:24995		lincs	LSM-15622;	;formula	C26H39N3O6
chebi:79268				bhos#36		(3R)-20-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxyicosanoic acid	3R-hydroxy-20-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-icosanoic acid	3R-hydroxy-20-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-eicosanoic acid	C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O	474.67100	GQQORDYSENBKGT-VIMOMQNVSA-N	InChI=1S/C26H50O7/c1-21-23(28)20-24(29)26(33-21)32-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22(27)19-25(30)31/h21-24,26-29H,2-20H2,1H3,(H,30,31)/t21-,22+,23+,24+,26+/m0/s1	(3R)-20-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxyeicosanoic acid	C26H50O7		chebi:61355	chebi:25384		smid	bhos%2336;	;cas	1355682-89-1;	;pmid	22239548;	;formula	C26H50O7;	;reaxys	22233519
chebi:131427				phosphatidylcholine 39:4		C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(*)=O)COC(=O)*	311.226	C10H18NO8PR2	PC(39:4)		chebi:57643		pmid	23475189;	;formula	C10H18NO8PR2
chebi:66075				inflexin		ent-1alpha-hydroxy-3beta,6a-diacetoxykaur-16-en-11,15-dione	LSJBRRZMOVGSIZ-XRBPMINJSA-N	432.50670	C24H32O7	[H][C@@]12C[C@H](OC(C)=O)[C@@]3([H])[C@]4(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@@]4([H])C(=O)C[C@]3(C1)C(=O)C2=C	InChI=1S/C24H32O7/c1-11-14-7-16(30-12(2)25)20-23(6)17(28)8-18(31-13(3)26)22(4,5)19(23)15(27)10-24(20,9-14)21(11)29/h14,16-20,28H,1,7-10H2,2-6H3/t14-,16+,17+,18+,19-,20+,23-,24+/m1/s1	(1alpha,3beta,5beta,8alpha,9beta,10alpha,11beta,13alpha)-1-hydroxy-6,15-dioxokaur-16-ene-3,11-diyl diacetate		chebi:35681	chebi:47622	chebi:3992		kegg	C09111;	;chemspider	8678266;	;formula	C24H32O7;	;cas	39388-66-4;	;pmid	10896056;	;knapsack	C00003438;	;reaxys	5656672
chebi:130826				[(8S,9S,10S)-9-[4-(2-fluorophenyl)phenyl]-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		XNSBVUHLLQGYEX-CYXNTTPDSA-N	432.534	C26H29FN4O	InChI=1S/C26H29FN4O/c27-23-6-2-1-5-22(23)20-7-9-21(10-8-20)26-24-16-30(15-19-13-28-18-29-14-19)11-3-4-12-31(24)25(26)17-32/h1-2,5-10,13-14,18,24-26,32H,3-4,11-12,15-17H2/t24-,25-,26+/m1/s1	C1CCN2[C@H](CN(C1)CC3=CN=CN=C3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C5=CC=CC=C5F				lincs	LSM-42375;	;formula	C26H29FN4O
chebi:115392				1-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C22H36N4O4/c1-7-10-23-22(28)24-17-8-9-19-18(11-17)21(27)26(5)13-20(29-6)15(2)12-25(4)16(3)14-30-19/h8-9,11,15-16,20H,7,10,12-14H2,1-6H3,(H2,23,24,28)/t15-,16+,20+/m1/s1	C22H36N4O4	PRQHOYZGRSXLAM-GUXCAODWSA-N	420.546	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C)C		chebi:24995		lincs	LSM-26849;	;formula	C22H36N4O4
chebi:69500				rubiarbonol A 7-acetate		C32H52O5	XLTANSFXBPNHCI-WVPSKIRCSA-N	7beta-acetoxy-3beta,19alpha,28-trihydroxyarbor-9(11)-ene	516.75230	InChI=1S/C32H52O5/c1-18(2)21-15-22(35)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)23(37-19(3)34)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-27,33,35-36H,10-17H2,1-8H3/t21-,22+,23-,24-,25-,26-,27+,29+,30-,31+,32+/m0/s1	CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@H](C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C)OC(C)=O	(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,9-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-6-yl acetate		chebi:47622		reaxys	22020819;	;formula	C32H52O5;	;pmid	21973054
chebi:66719				Paeonin A		[H][C@]1(O[C@H](COC(=O)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O)O[C@@]12C[C@@]3([H])[C@@]4(O)C[C@]1(C)O[C@@]([H])(O4)[C@@]23COC(=O)c1ccccc1	LATYEZNGPQKAIK-XUTSOIJVSA-N	584.56790	InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19-,20+,21+,22-,25+,26+,27+,28+,29-,30+/m1/s1	C30H32O12				pmid	12612406;	;formula	C30H32O12
chebi:75452				2-decanoylglycerol		glycerin monocaprate	2-decanoylglycerol	1,3-dihydroxypropan-2-yl decanoate	2-caprinoylglycerol	MG (0:0/10:0/0:0)	CCCCCCCCCC(=O)OC(CO)CO	Glyceryl 2-caprate	2-monocaprin	IYVVKFYDGRJWTR-UHFFFAOYSA-N	246.34310	2-decanoyloxy-propan-1,3-diol	C13H26O4	2-monodecanoylglycerol	InChI=1S/C13H26O4/c1-2-3-4-5-6-7-8-9-13(16)17-12(10-14)11-15/h12,14-15H,2-11H2,1H3		chebi:90605	chebi:17389		cas	3376-48-5;	;reaxys	1782306;	;formula	C13H26O4
chebi:100496				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		C28H35N3O6	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NC5CCCCC5	ATPIYVGDEBDNGC-WWUYVNTOSA-N	InChI=1S/C28H35N3O6/c1-35-20-10-7-18(8-11-20)30-28(34)31-19-9-12-24-22(13-19)23-14-21(36-25(16-32)27(23)37-24)15-26(33)29-17-5-3-2-4-6-17/h7-13,17,21,23,25,27,32H,2-6,14-16H2,1H3,(H,29,33)(H2,30,31,34)/t21-,23+,25-,27-/m1/s1	509.595				lincs	LSM-11870;	;formula	C28H35N3O6
chebi:101681				2-[(3S,6aR,8S,10aR)-3-hydroxy-1-(1-oxopropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,5-difluorophenyl)methyl]acetamide		InChI=1S/C21H28F2N2O5/c1-2-21(28)25-10-16(26)11-29-12-19-18(25)4-3-17(30-19)8-20(27)24-9-13-5-14(22)7-15(23)6-13/h5-7,16-19,26H,2-4,8-12H2,1H3,(H,24,27)/t16-,17-,18+,19-/m0/s1	426.455	CCC(=O)N1C[C@@H](COC[C@H]2[C@H]1CC[C@H](O2)CC(=O)NCC3=CC(=CC(=C3)F)F)O	LJZGTTWSAOWWCB-OKYOBFRVSA-N	C21H28F2N2O5				lincs	LSM-13044;	;formula	C21H28F2N2O5
chebi:58000				D-glutamine zwitterion		(2R)-5-amino-2-ammonio-5-oxopentanoate	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1	146.14450	NC(=O)CC[C@@H]([NH3+])C([O-])=O	D-glutamine	C5H10N2O3	ZDXPYRJPNDTMRX-GSVOUGTGSA-N	(2R)-5-amino-2-azaniumyl-5-oxopentanoate		chebi:17061		formula	C5H10N2O3
chebi:126117				(8R,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		C29H30N4O2	466.575	XVJXRFRHWWJGLK-HZFUHODCSA-N	C1CCN2[C@@H](CN(C1)C(=O)NC3=CC=CC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	InChI=1S/C29H30N4O2/c30-18-21-7-6-8-24(17-21)22-11-13-23(14-12-22)28-26-19-32(15-4-5-16-33(26)27(28)20-34)29(35)31-25-9-2-1-3-10-25/h1-3,6-14,17,26-28,34H,4-5,15-16,19-20H2,(H,31,35)/t26-,27-,28+/m0/s1		chebi:18379		lincs	LSM-37684;	;formula	C29H30N4O2
chebi:58919				(S)-piperazin-4-ium-2-carboxamide(1+)		130.16830	NC(=O)[C@@H]1C[NH2+]CCN1	C5H12N3O	BRYCUMKDWMEGMK-BYPYZUCNSA-O	(S)-piperazine-2-carboxamide	(S)-piperazin-4-ium-2-carboxamide cation	InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/p+1/t4-/m0/s1	(3S)-3-carbamoylpiperazin-1-ium				formula	C5H12N3O
chebi:121050				3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole		SENURBWXHFEHJM-UHFFFAOYSA-N	296.795	C18H17ClN2	InChI=1S/C18H17ClN2/c1-21-18(13-6-9-14(19)10-7-13)16-11-8-12-4-2-3-5-15(12)17(16)20-21/h2-7,9-10,16,18H,8,11H2,1H3	CN1C(C2CCC3=CC=CC=C3C2=N1)C4=CC=C(C=C4)Cl				lincs	LSM-32493;	;formula	C18H17ClN2
chebi:115377				4-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		455.548	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C25H33N3O5/c1-16-13-26-17(2)15-33-22-12-19(27-24(29)18-6-9-20(31-4)10-7-18)8-11-21(22)25(30)28(3)14-23(16)32-5/h6-12,16-17,23,26H,13-15H2,1-5H3,(H,27,29)/t16-,17-,23+/m1/s1	C25H33N3O5	WEWHHSRLSBIWPH-QZMQVMSPSA-N		chebi:24995		lincs	LSM-26834;	;formula	C25H33N3O5
chebi:81801				flusulfamide		415.17200	4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)benzenesulfonamide	GNVDAZSPJWCIQZ-UHFFFAOYSA-N	MTF 651	C13H7Cl2F3N2O4S	Nebijin	InChI=1S/C13H7Cl2F3N2O4S/c14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-12-4-1-7(20(21)22)5-11(12)15/h1-6,19H	2',4-dichloro-alpha,alpha,alpha-trifluoro-4'-nitro-m-toluenesulfonanilide	[O-][N+](=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(c2)C(F)(F)F)c(Cl)c1		chebi:87021	chebi:35358		cas	106917-52-6;	;kegg	C18521;	;formula	C13H7Cl2F3N2O4S;	;pesticides	flusulfamide;	;agr	IND22056923	IND44683021	IND21967732;	;reaxys	11322439
chebi:102762				N-[(2R,4aR,12aS)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		InChI=1S/C29H41N3O6/c1-32-24-9-8-22(16-27(33)30-17-19-5-3-2-4-6-19)38-26(24)18-37-25-10-7-21(15-23(25)29(32)35)31-28(34)20-11-13-36-14-12-20/h7,10,15,19-20,22,24,26H,2-6,8-9,11-14,16-18H2,1H3,(H,30,33)(H,31,34)/t22-,24-,26-/m1/s1	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NCC5CCCCC5	JZXYXAGICCVVHG-QIGHUWCUSA-N	C29H41N3O6	527.653				lincs	LSM-14108;	;formula	C29H41N3O6
chebi:51514				N-acylamide		N-acylamides		chebi:51512		
chebi:89252				PI(20:4(8Z,11Z,14Z,17Z)/18:1(9Z))		[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	AQKOQLPXFXZLKF-WNCVJLDNSA-N	InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,39,42-47,50-54H,3-4,6,8-10,12,14-16,20,24-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,19-17-,21-18-,23-22-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	885.114	PIno(20:4n3/18:1n9)	1-(8Z,11Z,14Z,17Z-Eicosapentaenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	1-Eicsoatetraenoyl-2-oleoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(20:4w3/18:1w9)	PIno(38:5)	1-Eicsoic acid	PI(38:5)	PIno(20:4/18:1)	PI(20:4n3/18:1n9)	Phosphatidylinositol(38:5)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])(O)=O	PIno(20:4w3/18:1w9)	1-Eicsoate	PI(20:4w3/18:1w9)	PI(20:4/18:1)	C47H81O13P	Phosphatidylinositol(20:4/18:1)	Phosphatidylinositol(20:4n3/18:1n9)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09902;	;metacyc	Phosphatidylinositols;	;formula	C47H81O13P;	;pmid	20671299
chebi:83865				androst-5-ene-3,17-dione		C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@]34C)[C@@H]1CCC2=O	286.40850	delta5-Androstene-3,17-dione	InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,14-16H,4-11H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1	androst-5-ene-3,17-dione	C19H26O2	SQGZFRITSMYKRH-QAGGRKNESA-N	Delta(5)-androstene-3,17-dione		chebi:47907	chebi:19168		kegg	C20252;	;formula	C19H26O2;	;cas	571-36-8;	;reaxys	2336399;	;metacyc	CPD66-29;	;pmid	17630785
chebi:81205				Uncarine E		368.42630	InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18-,21-/m0/s1	C21H24N2O4	JMIAZDVHNCCPDM-PFDNRQJHSA-N	COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@]4([C@@H]3C[C@H]12)C(=O)Nc1ccccc41				cas	5171-37-9;	;kegg	C17597;	;formula	C21H24N2O4
chebi:65834				2,5-epoxy-2beta-hydroxy-8alpha-(2-methylbut-2-enoyloxy)-4(15),10(14),11(13)-germacratrien-12,6alpha-olide		[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](CC(=C)C[C@]1(O)C[C@@](C)(OC)[C@@H]2O1)OC(=O)C(\\C)=C\\C	(3aR,4S,8R,10R,11R,11aS)-8-hydroxy-10-methoxy-10-methyl-3,6-dimethylidene-2-oxododecahydro-8,11-epoxycyclodeca[b]furan-4-yl (2E)-2-methylbut-2-enoate	392.44280	PDFFFCDISRKSLI-KSIAICTFSA-N	InChI=1S/C21H28O7/c1-7-12(3)18(22)26-14-8-11(2)9-21(24)10-20(5,25-6)17(28-21)16-15(14)13(4)19(23)27-16/h7,14-17,24H,2,4,8-10H2,1,3,5-6H3/b12-7+/t14-,15+,16-,17+,20+,21+/m0/s1	C21H28O7		chebi:37581	chebi:51702	chebi:26878		pmid	18239317;	;formula	C21H28O7;	;reaxys	11152426
chebi:81185				2-Polyprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone		304.38080	C18H24O4		chebi:67273		kegg	C17562;	;formula	C18H24O4
chebi:108110				5-bromo-2-hydroxy-N-(1-thiophen-2-ylethylideneamino)benzamide		InChI=1S/C13H11BrN2O2S/c1-8(12-3-2-6-19-12)15-16-13(18)10-7-9(14)4-5-11(10)17/h2-7,17H,1H3,(H,16,18)	C13H11BrN2O2S	339.209	PLAMTYWNVFFYPH-UHFFFAOYSA-N	CC(=NNC(=O)C1=C(C=CC(=C1)Br)O)C2=CC=CS2		chebi:53443		lincs	LSM-19487;	;formula	C13H11BrN2O2S
chebi:38896				3,4,5-trimethylphenol		136.19098	Cc1cc(O)cc(C)c1C	3,4,5-Hemimellitenol	InChI=1S/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3	5-Hydroxy-1,2,3-trimethylbenzene	C9H12O	3,4,5-trimethylphenol	1-Hydroxy-3,4,5-trimethylbenzene	FDQQNNZKEJIHMS-UHFFFAOYSA-N				cas	527-54-8;	;reaxys	1907246;	;formula	C9H12O
chebi:99817				N-[(2S,4aR,12aS)-5-methyl-2-[2-[3-(4-morpholinyl)propylamino]-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide		CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)OC)CC(=O)NCCCN5CCOCC5	InChI=1S/C31H40N4O7/c1-34-26-9-8-24(19-29(36)32-11-4-12-35-13-15-40-16-14-35)42-28(26)20-41-27-10-7-22(18-25(27)31(34)38)33-30(37)21-5-3-6-23(17-21)39-2/h3,5-7,10,17-18,24,26,28H,4,8-9,11-16,19-20H2,1-2H3,(H,32,36)(H,33,37)/t24-,26+,28+/m0/s1	C31H40N4O7	ADKYEMYUARXISC-DKRHUIDYSA-N	580.673		chebi:22702		lincs	LSM-11196;	;formula	C31H40N4O7
chebi:30939		chebi:10760	chebi:29558		5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate		Labdadienyl diphosphate	C20H36O7P2	3-methyl-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate	JCAIWDXKLCEQEO-ATPOGHATSA-N	Copalyl diphosphate	(+)-Copalyl diphosphate	1alpha,4aalpha,8abeta-labda-8(20),13-dien-15-yl trihydrogen diphosphate	copalyl diphosphate	InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m0/s1	[H][C@@]12CCC(=C)[C@H](CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C	450.44316		chebi:23375		kegg	C11901;	;knapsack	C00000876;	;formula	C20H36O7P2;	;lipid_maps_instance	LMPR0104030002
chebi:102723				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		530.570	WERZBRNJFLNQTM-IOTICUKNSA-N	InChI=1S/C30H30N2O7/c33-16-27-29-23(14-21(38-27)15-28(34)31-11-10-18-4-2-1-3-5-18)22-13-20(7-9-24(22)39-29)32-30(35)19-6-8-25-26(12-19)37-17-36-25/h1-9,12-13,21,23,27,29,33H,10-11,14-17H2,(H,31,34)(H,32,35)/t21-,23+,27-,29-/m0/s1	C30H30N2O7	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCCC6=CC=CC=C6				lincs	LSM-14069;	;formula	C30H30N2O7
chebi:98330				LSM-9709		559.621	RDYUFLZMPZQAJV-RNHFSVANSA-N	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CCC(F)(F)F)C4=CC=CC=C4N2C)[C@@H](C)CO	InChI=1S/C30H36F3N3O4/c1-19-15-36(20(2)17-37)29(39)28-27(23-11-7-8-12-24(23)35(28)4)22-10-6-5-9-21(22)18-40-25(19)16-34(3)26(38)13-14-30(31,32)33/h5-12,19-20,25,37H,13-18H2,1-4H3/t19-,20+,25+/m1/s1	C30H36F3N3O4		chebi:46867		lincs	LSM-9709;	;formula	C30H36F3N3O4
chebi:30863				5-azaorotic acid		C4H3N3O4	157.08444	1,4,5,6-tetrahydro-4,6-dioxo-1,3,5-triazine-2-carboxylic acid	RYYCJUAHISIHTL-UHFFFAOYSA-N	OC(=O)c1nc(=O)[nH]c(=O)[nH]1	4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazine-2-carboxylic acid	InChI=1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)	oxonic acid		chebi:25384		beilstein	383990;	;drugbank	DB03209;	;formula	C4H3N3O4;	;cas	937-13-3
chebi:65886				euphornin L		[H][C@@]12\\C=C(C)\\[C@@H](C[C@@H](OC(C)=O)C(C)(C)\\C=C\\[C@H](C)[C@@H](OC(C)=O)[C@]1(C[C@@H](C)[C@@H]2OC(=O)c1ccccc1)OC(C)=O)OC(C)=O	InChI=1S/C35H46O10/c1-20-15-16-34(8,9)30(42-24(5)37)18-29(41-23(4)36)21(2)17-28-31(44-33(40)27-13-11-10-12-14-27)22(3)19-35(28,45-26(7)39)32(20)43-25(6)38/h10-17,20,22,28-32H,18-19H2,1-9H3/b16-15+,21-17+/t20-,22+,28-,29+,30+,31-,32+,35+/m0/s1	626.73370	FZKCYZNAORCYGO-YJKPJJMFSA-N	C35H46O10	(1S,2R,3aR,4R,5S,6E,9R,11R,12E,13aS)-3a,4,9,11-tetrakis(acetyloxy)-2,5,8,8,12-pentamethyl-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopenta[12]annulen-1-yl benzoate		chebi:47622	chebi:36054		pmid	18452010	19099222;	;formula	C35H46O10
chebi:133562				2-acetamidophenol sulfate		C=1C=CC=C(C1NC(C)=O)OS(O)(=O)=O	JCVGTUVGDOWZJE-UHFFFAOYSA-N	2-acetamidophenyl hydrogen sulfate	231.227	InChI=1S/C8H9NO5S/c1-6(10)9-7-4-2-3-5-8(7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)	2-acetamidophenyl sulfate	2-Hydroxyacetanilide sulfate	sulfuric acid mono-(2-acetylamino-phenyl ester)	C8H9NO5S		chebi:37919	chebi:22160		cas	40712-60-5;	;reaxys	3329122;	;formula	C8H9NO5S
chebi:51985				alpha-linolenoyl-CoA		all-cis-9,12,15-octadecatrienoyl-CoA	(9Z,12Z,15Z)-9,12,15-octadecatrienoyl-CoA	all-cis-9,12,15-octadecatrienoyl-coenzyme A	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(Z,Z,Z)-octadeca-9,12,15-trienoyl-coenzyme A	alpha-Linolenoyl-CoA	1027.94800	OMKFKBGZHNJNEX-PQBHNYBOSA-N	(9Z,12Z,15Z)-Octadecatrienoyl-CoA	(9Z,12Z,15Z)-9,12,15-octadecatrienoyl-coenzyme A	(Z,Z,Z)-9,12,15-octadecatrienoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z,15Z)-octadeca-6,12,15-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	C39H64N7O17P3S	(Z,Z,Z)-octadeca-9,12,15-trienoyl-CoA	(Z,Z,Z)-9,12,15-octadecatrienoyl-coenzyme A	InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1	alpha-linolenoyl-coenzyme A		chebi:33184	chebi:51006	chebi:76184		kegg	C16162;	;hmdb	HMDB06290;	;pmid	12711134	2597132	21128943;	;formula	C39H64N7O17P3S
chebi:114902				N-[4-[oxo-[(1-oxo-3-phenylpropyl)hydrazo]methyl]phenyl]pentanamide		CCCCC(=O)NC1=CC=C(C=C1)C(=O)NNC(=O)CCC2=CC=CC=C2	FAHXYXLXGLKCBP-UHFFFAOYSA-N	367.442	InChI=1S/C21H25N3O3/c1-2-3-9-19(25)22-18-13-11-17(12-14-18)21(27)24-23-20(26)15-10-16-7-5-4-6-8-16/h4-8,11-14H,2-3,9-10,15H2,1H3,(H,22,25)(H,23,26)(H,24,27)	C21H25N3O3		chebi:48470		lincs	LSM-26365;	;formula	C21H25N3O3
chebi:69596				13-N-demethyl-methylpendolmycin		RNSOUHHDODDYEH-RFUYNDQBSA-N	C22H31N3O2	369.50040	InChI=1S/C22H31N3O2/c1-6-13(3)19-21(27)24-15(12-26)10-14-11-23-20-16(22(4,5)7-2)8-9-17(25-19)18(14)20/h7-9,11,13,15,19,23,25-26H,2,6,10,12H2,1,3-5H3,(H,24,27)/t13-,15-,19-/m0/s1	[H][C@]1(Nc2ccc(c3[nH]cc(C[C@@H](CO)NC1=O)c23)C(C)(C)C=C)[C@@H](C)CC				pmid	21977916;	;formula	C22H31N3O2
chebi:74378				phosphatidylinositol 40:2(1-)		PI 40:2	O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	phosphatidylinositol(40:2)	917.6118613	PI(40:2)	C49H90O13P		chebi:57880		formula	C49H90O13P
chebi:50530				tetradeoxyhexose		tetradeoxyhexoses	tetradeoxyhexose		chebi:23628		formula	
chebi:2905				Athamantin		C24H30O7	Athamantin	430.492	CC(C)CC(=O)O[C@H]1[C@H](Oc2ccc3ccc(=O)oc3c12)C(C)(C)OC(=O)CC(C)C	KPLBOWKEQXYXSD-PKTZIBPZSA-N	InChI=1S/C24H30O7/c1-13(2)11-18(26)30-22-20-16(9-7-15-8-10-17(25)29-21(15)20)28-23(22)24(5,6)31-19(27)12-14(3)4/h7-10,13-14,22-23H,11-12H2,1-6H3/t22-,23+/m1/s1				cas	1892-56-4;	;kegg	C09123;	;knapsack	C00002452;	;formula	C24H30O7
chebi:59819				meso-doxacurium chloride		[Cl-].[Cl-].COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC	C56H78Cl2N2O16	(1R,2S,1'S,2'R)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium] dichloride	InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2/t39-,40+,57-,58+;;	APADFLLAXHIMFU-LGIHQUBZSA-L	(1R,2S;1S,2R)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium chloride, succinate (2:1)	1106.12800				formula	C56H78Cl2N2O16
chebi:133446				monounsaturated fatty acyl-L-carnitine		a monounsaturated fatty acyl-L-carnitine	C([C@@H](CC([O-])=O)OC(=O)*)[N+](C)(C)C	C8H14NO4R	188.201		chebi:75659		formula	C8H14NO4R
chebi:84948				11,12-saturated fatty acyl-CoA(4-)		C33H53N7O17P3SR	an 11,12-saturated fatty acyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC[*]		chebi:77636		pmid	10563812	2295634;	;formula	C33H53N7O17P3SR
chebi:88001				aspartyl-glycyl-glutamic acid		VIRHEUMYXXLCBF-UHFFFAOYSA-N	InChI=1S/C11H17N3O8/c12-5(3-9(18)19)10(20)13-4-7(15)14-6(11(21)22)1-2-8(16)17/h5-6H,1-4,12H2,(H,13,20)(H,14,15)(H,16,17)(H,18,19)(H,21,22)	C11H17N3O8	C(=O)(C(N)CC(O)=O)NCC(=O)NC(C(=O)O)CCC(=O)O	alpha-aspartylglycylglutamic acid	319.268		chebi:47923		chemspider	16569706;	;formula	C11H17N3O8
chebi:27445		chebi:25141	chebi:6667		maltohexaose		InChI=1S/C36H62O31/c37-1-8(44)15(46)27(9(45)2-38)63-33-23(54)18(49)29(11(4-40)59-33)65-35-25(56)20(51)31(13(6-42)61-35)67-36-26(57)21(52)30(14(7-43)62-36)66-34-24(55)19(50)28(12(5-41)60-34)64-32-22(53)17(48)16(47)10(3-39)58-32/h1,8-36,38-57H,2-7H2/t8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+/m0/s1	OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O	Maltohexaose	990.85890	C36H62O31	DJMVHSOAUQHPSN-KZSASMRXSA-N	alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-D-Glc	alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucose				cas	34620-77-4;	;kegg	C01936	G00755;	;formula	C36H62O31
chebi:5364				Gitonin		1051.174	C50H82O23	Gitonin	AULWDENWMBJIIQ-KFRXWHRXSA-N	InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24+,25-,26-,27-,28+,29-,30-,31-,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49+,50-/m1/s1	C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1				cas	39937-47-8;	;kegg	C08900;	;knapsack	C00003578;	;formula	C50H82O23
chebi:19324				2,3-bisphosphoglycerate		260.99740	2,3-diphosphoglycerate	[O-]C(=O)C(COP([O-])([O-])=O)OP([O-])([O-])=O	2,3-bis(phosphonatooxy)propanoate	InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/p-5	C3H3O10P2	XOHUEYCVLUUEJJ-UHFFFAOYSA-I		chebi:61304		formula	C3H3O10P2
chebi:49382		chebi:22924	chebi:49377		bromic acid		InChI=1S/BrHO3/c2-1(3)4/h(H,2,3,4)	Bromsaeure	HBrO3	SXDBWCPKPHAZSM-UHFFFAOYSA-N	bromic acid	128.91014	[BrO2(OH)]	hydroxidodioxidobromine	[H]OBr(=O)=O	BrHO3	BROMIC ACID				cas	7789-31-3;	;pdbechem	202;	;gmelin	25861;	;formula	128.91014	BrHO3
chebi:119965				3-[(4-acetyl-1-piperazinyl)sulfonyl]-N-(1H-benzimidazol-2-yl)benzamide		LASJEFQNBBFWDM-UHFFFAOYSA-N	InChI=1S/C20H21N5O4S/c1-14(26)24-9-11-25(12-10-24)30(28,29)16-6-4-5-15(13-16)19(27)23-20-21-17-7-2-3-8-18(17)22-20/h2-8,13H,9-12H2,1H3,(H2,21,22,23,27)	C20H21N5O4S	CC(=O)N1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=NC4=CC=CC=C4N3	427.479		chebi:35358		lincs	LSM-31408;	;formula	C20H21N5O4S
chebi:46713				fluorite		Flussspat	fluorspar	Fluorit	CaF2		chebi:35437		cas	14542-23-5;	;gmelin	11252;	;formula	CaF2
chebi:102115				LSM-13475		C30H35FN2O3	InChI=1S/C30H35FN2O3/c1-21-16-33(22(2)19-34)30(35)28-14-7-6-13-27(28)26-12-5-4-10-24(26)20-36-29(21)18-32(3)17-23-9-8-11-25(31)15-23/h4-15,21-22,29,34H,16-20H2,1-3H3/t21-,22+,29-/m0/s1	ZIZYGTWNPVBARE-KERYWQKISA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC(=CC=C4)F)[C@H](C)CO	490.610				lincs	LSM-13475;	;formula	C30H35FN2O3
chebi:97734				2,2,2-trifluoro-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		467.505	BGDCTPQGAPJUMB-OGHNNQOOSA-N	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C	C19H28F3N3O5S	InChI=1S/C19H28F3N3O5S/c1-12-8-23-13(2)10-30-16-7-14(24-31(27,28)11-19(20,21)22)5-6-15(16)18(26)25(3)9-17(12)29-4/h5-7,12-13,17,23-24H,8-11H2,1-4H3/t12-,13+,17+/m0/s1		chebi:24995		lincs	LSM-9113;	;formula	C19H28F3N3O5S
chebi:207282		chebi:706203		adenosine-5'-(N-butyl)carboxamide		C14H20N6O4	9-(beta-D-ribofuranuronosyl)-9H-purin-6-amine butylamide	InChI=1S/C14H20N6O4/c1-2-3-4-16-13(23)10-8(21)9(22)14(24-10)20-6-19-7-11(15)17-5-18-12(7)20/h5-6,8-10,14,21-22H,2-4H2,1H3,(H,16,23)(H2,15,17,18)/t8-,9+,10-,14+/m0/s1	MIGNEXCHXYOFBR-AEISUSGSSA-N	1-(6-amino-9H-purin-9-yl)-1-deoxy-N-butylribofuranuronamide	336.34640	CCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12		chebi:22260	chebi:29347		pmid	8863793	11170630	7365748;	;formula	C14H20N6O4
chebi:24234				geranylneryl diphosphate		geranylneryl diphosphates		chebi:37531		
chebi:74338				D-valine zwitterion		CC(C)[C@@H]([NH3+])C([O-])=O	C5H11NO2	KZSNJWFQEVHDMF-SCSAIBSYSA-N	(2R)-2-ammonio-3-methylbutanoate	InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1	117.14630	D-valine		chebi:59871		metacyc	CPD-3642;	;formula	C5H11NO2
chebi:24116				fuconic acid		6-deoxygalactonic acid	C6H12O6		chebi:33752		formula	C6H12O6
chebi:64306				O-5''-beta-D-mannosylqueuosine		(1R,2S,5S)-2-({[2-amino-4-oxo-7-(beta-D-ribofuranosyl)-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl}amino)-5-hydroxycyclopent-3-en-1-yl beta-D-mannopyranoside	C23H33N5O12	PMEPLRGWRNWIRD-FXENENMGSA-N	man q	Nc1nc2n(cc(CN[C@H]3C=C[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	beta-D-mannosylqueuosine	InChI=1S/C23H33N5O12/c24-23-26-19-12(20(37)27-23)7(4-28(19)21-16(35)14(33)10(5-29)38-21)3-25-8-1-2-9(31)18(8)40-22-17(36)15(34)13(32)11(6-30)39-22/h1-2,4,8-11,13-18,21-22,25,29-36H,3,5-6H2,(H3,24,26,27,37)/t8-,9-,10+,11+,13+,14+,15-,16+,17-,18+,21+,22-/m0/s1	571.53440		chebi:27507	chebi:50660		formula	C23H33N5O12
chebi:80695				Corynantheal		C19H22N2O	InChI=1S/C19H22N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,10,13-14,18,20H,1,7-9,11-12H2/t13-,14-,18-/m0/s1	294.39080	SERYQFDKEYVUFP-DEYYWGMASA-N	C=C[C@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1CC=O				kegg	C16735;	;formula	C19H22N2O
chebi:84432				ubiquinol-7		PFIUSPPKANBDHQ-RJYQSXAYSA-N	InChI=1S/C44H68O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30,45-46H,12-17,19,21,23,25,27,29,31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+,38-30+	C44H68O4	2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-5,6-dimethoxy-3-methylbenzene-1,4-diol	661.00830	COc1c(O)c(C)c(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c(O)c1OC	ubiquinol-7	reduced coenzyme Q7		chebi:17976		reaxys	2635685;	;formula	C44H68O4;	;metacyc	CPD-9955
chebi:19029				1-aminopropan-2-yl phosphate		CC(CN)OP(O)(O)=O	1-aminopropan-2-ol O-phosphate	C3H10NO4P	2-amino-1-methylethyl dihydrogen phosphate	InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)	1-aminopropan-2-yl dihydrogen phosphate	YBOLZUJJGUZUDC-UHFFFAOYSA-N	155.08960				formula	C3H10NO4P
chebi:16225		chebi:8956	chebi:22044	chebi:12764	chebi:12746		S-formylglutathione		L-gamma-glutamyl-S-formyl-L-cysteinylglycine	InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1	335.33470	C11H17N3O7S	FHXAGOICBFGEBF-BQBZGAKWSA-N	N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(O)=O)C(O)=O	S-Formylglutathione	N-(S-(formyl-N-L-gamma-glutamyl)-L-cysteinyl)glycine		chebi:18126		um-bbd_compid	c0270;	;kegg	C01031;	;hmdb	HMDB01550;	;ymdb	YMDB00320;	;formula	C11H17N3O7S;	;cas	50409-81-9;	;reaxys	2170960;	;metacyc	CPD-548;	;ecmdb	ECMDB01550;	;pmid	2806555	22937752	23274177
chebi:116141				4-[3,4-dihydro-1H-isoquinolin-2-yl(oxo)methyl]-2-methyl-1-phthalazinone		CLGCYKSLIGYXRS-UHFFFAOYSA-N	InChI=1S/C19H17N3O2/c1-21-18(23)16-9-5-4-8-15(16)17(20-21)19(24)22-11-10-13-6-2-3-7-14(13)12-22/h2-9H,10-12H2,1H3	C19H17N3O2	CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)N3CCC4=CC=CC=C4C3	319.358				lincs	LSM-27597;	;formula	C19H17N3O2
chebi:112159				1-methyl-2-oxo-N-(2-pyridinyl)-6-benzo[cd]indolesulfonamide		339.370	APPXCMLRVQQRNG-UHFFFAOYSA-N	CN1C2=C3C(=C(C=C2)S(=O)(=O)NC4=CC=CC=N4)C=CC=C3C1=O	C17H13N3O3S	InChI=1S/C17H13N3O3S/c1-20-13-8-9-14(11-5-4-6-12(16(11)13)17(20)21)24(22,23)19-15-7-2-3-10-18-15/h2-10H,1H3,(H,18,19)				lincs	LSM-23571;	;formula	C17H13N3O3S
chebi:114093				LSM-25525		InChI=1S/C23H29N5O4/c1-5-6-17-9-18-21(26-10-17)32-20(15(2)12-28(22(18)30)16(3)14-29)13-27(4)23(31)19-11-24-7-8-25-19/h5-11,15-16,20,29H,12-14H2,1-4H3/t15-,16-,20-/m0/s1	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=NC=CN=C3)C)[C@@H](C)CO	439.508	YMXRISRBAYOBDY-FTRWYGJKSA-N	C23H29N5O4		chebi:37622		lincs	LSM-25525;	;formula	C23H29N5O4
chebi:108400				LSM-19776		ZVEXIEYAKCXGHF-UHFFFAOYSA-N	InChI=1S/C21H24N4O3S/c1-21-7-6-14(26)25(21)16-15-12-4-2-3-5-13(12)18(24-8-10-28-11-9-24)22-20(15)29-17(16)19(27)23-21/h2-11H2,1H3,(H,23,27)	412.507	C21H24N4O3S	CC12CCC(=O)N1C3=C(C(=O)N2)SC4=NC(=C5CCCCC5=C34)N6CCOCC6				lincs	LSM-19776;	;formula	C21H24N4O3S
chebi:17671		chebi:20529	chebi:2023	chebi:12093		5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde		5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde	(2E,4Z,7S)-7-amino-5-formyl-2-hydroxyocta-2,4-dienedioic acid	N[C@@H](C\\C(C=O)=C\\C=C(\\O)C(O)=O)C(O)=O	InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/b5-1-,7-2+/t6-/m0/s1	C9H11NO6	229.18670	OAPFPZKGGMKELA-WEBQFGJISA-N		chebi:18634		kegg	C04797;	;formula	C9H11NO6
chebi:123863				(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		525.724	InChI=1S/C31H47N3O4/c1-23-19-34(24(2)22-35)31(36)28-18-27(32(4)5)15-16-29(28)38-25(3)12-10-11-17-37-30(23)21-33(6)20-26-13-8-7-9-14-26/h7-9,13-16,18,23-25,30,35H,10-12,17,19-22H2,1-6H3/t23-,24-,25-,30-/m0/s1	OPCOPDBCCFUTHV-XZSZPMDUSA-N	C31H47N3O4	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3		chebi:24995		lincs	LSM-35305;	;formula	C31H47N3O4
chebi:38845				profenofos		Curacron	O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl phosphorothioate	InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3	CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl	Phosphorothioic acid, O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl ester	O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl thiophosphate	373.63146	QYMMJNLHFKGANY-UHFFFAOYSA-N	C11H15BrClO3PS				beilstein	2150258;	;cas	41198-08-7;	;kegg	C18404;	;formula	C11H15BrClO3PS
chebi:73220				arabidopside B		SYJOSMLJXIQXFJ-BIZWRPQDSA-N	C45H70O12	CC\\C=C/CC1C(CCCCCCCC(=O)OC[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC(=O)CCCCCCCC2C=CC(=O)C2C\\C=C/CC)C=CC1=O	InChI=1S/C45H70O12/c1-3-5-13-21-35-32(25-27-37(35)47)19-15-9-7-11-17-23-40(49)54-30-34(31-55-45-44(53)43(52)42(51)39(29-46)57-45)56-41(50)24-18-12-8-10-16-20-33-26-28-38(48)36(33)22-14-6-4-2/h5-6,13-14,25-28,32-36,39,42-46,51-53H,3-4,7-12,15-24,29-31H2,1-2H3/b13-5-,14-6-/t32?,33?,34-,35?,36?,39-,42+,43+,44-,45-/m1/s1	803.03010		chebi:73153	chebi:17615	chebi:28034		pmid	15844959;	;formula	C45H70O12;	;reaxys	9609172	21245874	11143745
chebi:89458				PC(P-18:1(9Z)/18:3(9Z,12Z,15Z))		1-(1-Enyl-oleoyl)-2-a-linolenoyl-sn-glycero-3-phosphocholine	GPCho(18:1w9/18:3w3)	PC(36:4)	Lecithin	Phosphatidylcholine(18:1w9/18:3w3)	Phosphatidylcholine(18:1n9/18:3n3)	Phosphatidylcholine(36:4)	766.084	Phosphatidylcholine(18:1/18:3)	InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-23,36,39,43H,6-8,10,12-14,16,18-19,24-35,37-38,40-42H2,1-5H3/b11-9-,17-15-,22-20-,23-21-,39-36-/t43-/m1/s1	C44H80NO7P	C([C@@](CO/C=C\\CCCCCC/C=C\\CCCCCCCC)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(18:1n9/18:3n3)	trimethyl(2-{[(2R)-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)azanium	GPCho(18:1/18:3)	PC(18:1w9/18:3w3)	PC aa C36:4	PC(18:1n9/18:3n3)	ACSIRQPNAYTBRW-CBOVKQJBSA-N	GPCho(36:4)	1-(1-Enyl-oleoyl)-2-alpha-linolenoyl-sn-glycero-3-phosphocholine	PC(18:1/18:3)		chebi:36313		hmdb	HMDB11312;	;pmid	24023812;	;formula	C44H80NO7P
chebi:81674				7,9,12-Octaketide intermediate 2		C16H19O8S	371.38200	CC(=O)CC(=O)C1C(=O)CC(O)CC1(O)CC(=O)CC(=O)CC(=O)S[*]				kegg	C18328;	;formula	C16H19O8S
chebi:95833				LSM-7212		555.731	InChI=1S/C30H41N3O5S/c1-22-19-33(23(2)21-34)39(36,37)29-17-16-25(15-14-24-10-6-4-7-11-24)18-27(29)38-28(22)20-32(3)30(35)31-26-12-8-5-9-13-26/h4,6-7,10-11,14-18,22-23,26,28,34H,5,8-9,12-13,19-21H2,1-3H3,(H,31,35)/t22-,23+,28+/m0/s1	C30H41N3O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	DIBJIDYNEHVBAV-SXDGJLEOSA-N				lincs	LSM-7212;	;formula	C30H41N3O5S
chebi:102637				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		CC(C)NC(=O)N[C@@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)NC2CC3=CC=CC=C3C2	C21H29N3O4	InChI=1S/C21H29N3O4/c1-13(2)22-21(27)24-18-8-7-17(28-19(18)12-25)11-20(26)23-16-9-14-5-3-4-6-15(14)10-16/h3-8,13,16-19,25H,9-12H2,1-2H3,(H,23,26)(H2,22,24,27)/t17-,18-,19-/m1/s1	387.473	PBTCYEHOLZFKGG-GUDVDZBRSA-N				lincs	LSM-13984;	;formula	C21H29N3O4
chebi:94902				N-[(3R,9R,10R)-9-[[[anilino(oxo)methyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C36H52N4O6	636.823	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4	InChI=1S/C36H52N4O6/c1-25-22-40(26(2)24-41)35(43)31-21-30(37-34(42)28-14-7-5-8-15-28)18-19-32(31)46-27(3)13-11-12-20-45-33(25)23-39(4)36(44)38-29-16-9-6-10-17-29/h6,9-10,16-19,21,25-28,33,41H,5,7-8,11-15,20,22-24H2,1-4H3,(H,37,42)(H,38,44)/t25-,26-,27-,33+/m1/s1	LCGKYSOTAAWDQI-CDNUTCOBSA-N		chebi:24995		lincs	LSM-6121;	;formula	C36H52N4O6
chebi:48455				2-demethylmenaquinone-8		2-demethylmenaquinone-8	(all-E)-2-(3,7,11,15,19,23,27,31-octamethyl-2,6,10,14,18,22,26,30-dotriacontaoctaenyl)-1,4-naphthalenedione	InChI=1S/C50H70O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+	703.08960	demethylmenaquinone	2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]naphthalene-1,4-dione	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=CC(=O)c2ccccc2C1=O	GDUBPWSFXUAETN-AENDIINCSA-N	C50H70O2		chebi:28192		beilstein	1899159;	;cas	29790-47-4;	;formula	C50H70O2
chebi:67795				Samboginone, (rel)-		250.33340	InChI=1S/C15H22O3/c1-8(2)10-7-12(17)15(4)11(16)6-5-9(3)13(15)14(10)18/h8,10,12,17H,5-7H2,1-4H3/t10-,12-,15+/m0/s1	C15H22O3	CC(C)[C@@H]1C[C@H](O)[C@@]2(C)C(=O)CCC(C)=C2C1=O	NMZVEZTUCAUFCR-ITDIGPHOSA-N				pmid	21319848;	;formula	C15H22O3
chebi:52920				4-(4-diethylaminostyryl)-1-methylpyridinium		4-(4-diethylaminostyryl)-1-methylpyridinium cation	InChI=1S/C18H23N2/c1-4-20(5-2)18-10-8-16(9-11-18)6-7-17-12-14-19(3)15-13-17/h6-15H,4-5H2,1-3H3/q+1	4-{(E)-2-[4-(diethylamino)phenyl]ethenyl}-1-methylpyridinium	YCCVVPMYSGPISC-UHFFFAOYSA-N	267.38860	C18H23N2	CCN(CC)c1ccc(cc1)\\C=C\\c1cc[n+](C)cc1				beilstein	6094997;	;formula	C18H23N2
chebi:103373				1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C28H48N4O5/c1-19(2)29-28(35)31(8)17-26-20(3)16-32(21(4)18-33)27(34)24-15-23(30(6)7)12-13-25(24)37-22(5)11-9-10-14-36-26/h12-13,15,19-22,26,33H,9-11,14,16-18H2,1-8H3,(H,29,35)/t20-,21-,22-,26+/m1/s1	C28H48N4O5	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	520.706	KNZOATPLJIEOET-BILGYAHESA-N		chebi:24995		lincs	LSM-14717;	;formula	C28H48N4O5
chebi:6065				Isoterchebin		Trapain	954.662	QFJVFTCFAZSXCY-KUZSCSPXSA-N	C41H30O27	InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)65-32-30-22(9-62-37(57)14-8-23(49)41(61)40(59,60)25(14)24-13(38(58)64-30)7-21(48)29(53)31(24)68-41)63-39(67-36(56)12-5-19(46)28(52)20(47)6-12)33(32)66-35(55)11-3-17(44)27(51)18(45)4-11/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25-,30-,32+,33-,39+,41-/m1/s1	Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=CC(=O)[C@@]4(O)Oc5c(O)c(O)cc(c5[C@@H]3C4(O)O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1	Isoterchebin				cas	58690-20-3;	;kegg	C10232;	;knapsack	C00002928;	;formula	C41H30O27
chebi:21647				N-acyl-L-aspartic acid		OC(=O)C[C@H](NC([*])=O)C(O)=O	N-acyl-L-aspartic acids	160.10480	C5H6NO5R		chebi:21654	chebi:48927		kegg	C02715;	;formula	C5H6NO5R
chebi:87602				4-hydroxyestrone		4-hydroxyestrone	3,4-dihydroxy-estra-1,3,5(10)-trien-17-one	3,4-dihydroxyestra-1,3,5(10)-trien-17-one	C18H22O3	XQZVQQZZOVBNLU-QDTBLXIISA-N	286.36550	C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O)ccc34)[C@@H]1CCC2=O	estra-1,3,5(10)-triene-3,4-diol-17-one	InChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1		chebi:18135	chebi:19168		cas	3131-23-5;	;hmdb	HMDB05895;	;pmid	7956900	6540166	19926488	11054642	12865317	4616428	15525577	7414657;	;formula	C18H22O3;	;reaxys	2221832
chebi:70187				2'-epi-tuberatolide B		422.55650	BNWXBVSPPVIYFO-URLCLMEBSA-N	InChI=1S/C27H34O4/c1-18(2)8-6-10-22-17-24(30-26(22)29)14-19(3)9-7-12-27(5)13-11-21-16-23(28)15-20(4)25(21)31-27/h8-9,11,13,15-17,24,28H,6-7,10,12,14H2,1-5H3/b19-9+/t24-,27-/m1/s1	CC(C)=CCCC1=C[C@@H](C\\C(C)=C\\CC[C@@]2(C)Oc3c(C)cc(O)cc3C=C2)OC1=O	C27H34O4	(2R)-2-[(E)-5-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-2-methylpent-2-enyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one		chebi:49193		pmid	21142112;	;formula	C27H34O4
chebi:91920				LSM-1859		YKYOQIXTECBVBB-UHFFFAOYSA-N	341.362	CCOC(=O)C1=C2C3CCCN3C(=O)C4=C(N2C=N1)C=CC(=C4)OC	C18H19N3O4	InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3				lincs	LSM-1859;	;formula	C18H19N3O4
chebi:69748				isoderrone		336.33800	3-(2,2-dimethylchromen-7-yl)-5,7-dihydroxychromen-4-one	5,7-dihydroxy-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone	CC1(C)Oc2ccc(cc2C=C1)-c1coc2cc(O)cc(O)c2c1=O	5,7-dihydroxy-2',2'-dimethyl-2'H,4H-[3,6'-bi-1-benzopyran]-4-one	C20H16O5	InChI=1S/C20H16O5/c1-20(2)6-5-12-7-11(3-4-16(12)25-20)14-10-24-17-9-13(21)8-15(22)18(17)19(14)23/h3-10,21-22H,1-2H3	WTNXJYOYGPGIJK-UHFFFAOYSA-N		chebi:38755		reaxys	4331090;	;pmid	21619045;	;formula	C20H16O5;	;lipid_maps_instance	LMPK12050207
chebi:104107				1-(4-benzoyl-1-pyridin-1-iumyl)-3-(1,3,3-trimethyl-2-indolylidene)-2-propanone		C26H25N2O2	WODMGVOQYAYICN-UHFFFAOYSA-N	397.490	CC1(C2=CC=CC=C2N(C1=CC(=O)C[N+]3=CC=C(C=C3)C(=O)C4=CC=CC=C4)C)C	InChI=1S/C26H25N2O2/c1-26(2)22-11-7-8-12-23(22)27(3)24(26)17-21(29)18-28-15-13-20(14-16-28)25(30)19-9-5-4-6-10-19/h4-17H,18H2,1-3H3/q+1		chebi:76224		lincs	LSM-15465;	;formula	C26H25N2O2
chebi:92126				2-(4-fluorophenyl)-1,2-benzothiazol-3-one		C1=CC=C2C(=C1)C(=O)N(S2)C3=CC=C(C=C3)F	245.274	C13H8FNOS	InChI=1S/C13H8FNOS/c14-9-5-7-10(8-6-9)15-13(16)11-3-1-2-4-12(11)17-15/h1-8H	LFFVVGVBSRSFRK-UHFFFAOYSA-N				lincs	LSM-2129;	;formula	C13H8FNOS
chebi:114928				4-(4-propan-2-ylphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one		InChI=1S/C21H22N2O/c1-13(2)14-7-9-16(10-8-14)19-18-12-11-15-5-3-4-6-17(15)20(18)23-21(24)22-19/h3-10,13,19H,11-12H2,1-2H3,(H2,22,23,24)	318.413	CC(C)C1=CC=C(C=C1)C2C3=C(C4=CC=CC=C4CC3)NC(=O)N2	ZGEPBEZNBKLBQM-UHFFFAOYSA-N	C21H22N2O				lincs	LSM-26391;	;formula	C21H22N2O
chebi:128778				[(1R)-1-(hydroxymethyl)-7-methoxy-1'-methylsulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-(2-pyridinyl)methanone		RAQOAUPORXYHHF-SFHVURJKSA-N	456.517	InChI=1S/C22H24N4O5S/c1-31-14-6-7-15-17(9-14)24-20-18(10-27)26(21(28)16-5-3-4-8-23-16)13-22(19(15)20)11-25(12-22)32(2,29)30/h3-9,18,24,27H,10-13H2,1-2H3/t18-/m0/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)S(=O)(=O)C)C(=O)C5=CC=CC=N5)CO	C22H24N4O5S				lincs	LSM-40330;	;formula	C22H24N4O5S
chebi:73589				Leu-Thr		LRKCBIUDWAXNEG-CSMHCCOUSA-N	232.27680	L-T	CC(C)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O	InChI=1S/C10H20N2O4/c1-5(2)4-7(11)9(14)12-8(6(3)13)10(15)16/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t6-,7+,8+/m1/s1	C10H20N2O4	L-leucyl-L-threonine	L-Leu-L-Thr	LT		chebi:46761		hmdb	HMDB28939;	;reaxys	4294110;	;formula	C10H20N2O4
chebi:85030				2-carboxypalmitoyl-CoA		1049.95200	InChI=1S/C38H66N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25(36(50)51)37(52)68-20-19-40-27(46)17-18-41-34(49)31(48)38(2,3)22-61-67(58,59)64-66(56,57)60-21-26-30(63-65(53,54)55)29(47)35(62-26)45-24-44-28-32(39)42-23-43-33(28)45/h23-26,29-31,35,47-48H,4-22H2,1-3H3,(H,40,46)(H,41,49)(H,50,51)(H,56,57)(H,58,59)(H2,39,42,43)(H2,53,54,55)/t25?,26-,29-,30-,31+,35-/m1/s1	2-carboxyhexadecanoyl-coenzyme A	2-carboxypalmitoyl-coenzyme A	XUKMCVIPGKHZGR-QGGHQSAPSA-N	2-carboxyhexadecanoyl-CoA	C38H66N7O19P3S	CCCCCCCCCCCCCCC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:84127		formula	C38H66N7O19P3S
chebi:34291				2-Indanone oxime		ON=C1Cc2ccccc2C1	2-Indanone oxime	1,3-Dihydro-2H-inden-2-one oxime	147.174	InChI=1S/C9H9NO/c11-10-9-5-7-3-1-2-4-8(7)6-9/h1-4,11H,5-6H2	UJLFLOAXKVGYIA-UHFFFAOYSA-N	C9H9NO				cas	3349-63-1;	;kegg	C14639;	;formula	C9H9NO
chebi:111893				N-[(5R,6R,9S)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2,2,2-trifluoroethanesulfonamide		C27H32F3N3O8S	InChI=1S/C27H32F3N3O8S/c1-16-11-33(25(34)18-5-8-21-23(9-18)41-15-40-21)17(2)13-39-22-10-19(31-42(36,37)14-27(28,29)30)6-7-20(22)26(35)32(3)12-24(16)38-4/h5-10,16-17,24,31H,11-15H2,1-4H3/t16-,17+,24+/m1/s1	615.621	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4	IFTYRDLVJFCQIR-KCYKTTMJSA-N		chebi:24995		lincs	LSM-23306;	;formula	C27H32F3N3O8S
chebi:90808				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp6P-(1->6)]-alpha-D-Manp-(1->6)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		InChI=1S/C58H100N2O52P2/c1-12(66)59-23-32(75)44(17(6-64)98-50(23)87)107-51-24(60-13(2)67)33(76)45(18(7-65)102-51)108-56-43(86)47(110-58-49(38(81)27(70)16(5-63)101-58)112-55-41(84)36(79)29(72)22(106-55)11-97-114(91,92)93)31(74)20(105-56)9-95-53-42(85)46(30(73)19(103-53)8-94-52-39(82)35(78)28(71)21(104-52)10-96-113(88,89)90)109-57-48(37(80)26(69)15(4-62)100-57)111-54-40(83)34(77)25(68)14(3-61)99-54/h14-58,61-65,68-87H,3-11H2,1-2H3,(H,59,66)(H,60,67)(H2,88,89,90)(H2,91,92,93)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46+,47+,48+,49+,50?,51+,52+,53+,54-,55-,56+,57-,58-/m1/s1	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[6-O-phosphono-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)-[6-O-phosphono-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	C58H100N2O52P2	1719.347	alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[6-O-phosphono-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)-[6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	HABKKFBOHYGOAX-QOTBAUSGSA-N	C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)COP(=O)(O)O)O)O)O)O)O)NC(C)=O)O)NC(C)=O)O	alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man6P-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man6P-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc				pmid	26503547;	;formula	C58H100N2O52P2
chebi:129024				4-[[[(2S,3S)-8-[[4-(dimethylamino)-1-oxobutyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@H](C)CO	NGHZCWRCBPRMGW-FYQCMVGJSA-N	554.679	InChI=1S/C30H42N4O6/c1-20-16-34(21(2)19-35)29(37)25-15-24(31-28(36)7-6-14-32(3)4)12-13-26(25)40-27(20)18-33(5)17-22-8-10-23(11-9-22)30(38)39/h8-13,15,20-21,27,35H,6-7,14,16-19H2,1-5H3,(H,31,36)(H,38,39)/t20-,21+,27+/m0/s1	C30H42N4O6		chebi:22723		lincs	LSM-40576;	;formula	C30H42N4O6
chebi:34745				Estradiol 17beta-cyclopentylpropionate		C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1	Estradiol 17beta-cyclopentylpropionate	UOACKFBJUYNSLK-XRKIENNPSA-N	InChI=1S/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22-,23+,24+,26+/m1/s1	Estradiol cypionate	396.563	C26H36O3				cas	313-06-4;	;kegg	C14640	D04063;	;formula	C26H36O3
chebi:94114				trimethyl-[2-methyl-4-[oxo(1-piperidinyl)methoxy]-5-propan-2-ylphenyl]ammonium		InChI=1S/C19H31N2O2/c1-14(2)16-13-17(21(4,5)6)15(3)12-18(16)23-19(22)20-10-8-7-9-11-20/h12-14H,7-11H2,1-6H3/q+1	319.462	DAWHVWFOONWLEZ-UHFFFAOYSA-N	C19H31N2O2	CC1=C(C=C(C(=C1)OC(=O)N2CCCCC2)C(C)C)[N+](C)(C)C				lincs	LSM-4722;	;formula	C19H31N2O2
chebi:91529				N-[1,2-dimethoxy-10-(methylthio)-9-oxo-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide		563.619	InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16?,19-,22-,23+,24-,27-/m1/s1	C27H33NO10S	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	LEQAKWQJCITZNK-MSQQGMGVSA-N				lincs	LSM-1316;	;formula	C27H33NO10S
chebi:46827				carboxypyridinecarboxylate		hydrogen pyridinedicarboxylate	C7H4NO4	166.11100	carboxypyridinecarboxylate		chebi:35695		formula	C7H4NO4
chebi:31410				clenbuterol hydrochloride		Cl.CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1	(+-)-clenbuterol monohydrochloride	4-amino-3,5-dichloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol hydrochloride	OPXKTCUYRHXSBK-UHFFFAOYSA-N	clenbuterol HCl	313.65100	C12H19Cl3N2O	InChI=1S/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H	(+-)-clenbuterol hydrochloride	4-amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol hydrochloride	4-amino-3,5-dichloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol monohydrochloride	4-amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol monohydrochloride	clenbuterol monohydrochloride	clenbuterol clorhidrato	1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol hydrochloride				beilstein	5780956;	;cas	21898-19-1;	;kegg	D01360;	;formula	C12H19Cl3N2O
chebi:85883				alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp		alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-Glc	C46H78N2O35	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)O[C@@H]5CO)[C@@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-D-glucose	InChI=1S/C46H78N2O35/c1-10-21(57)27(63)31(67)43(71-10)83-39-38(82-41-19(47-11(2)55)26(62)22(58)13(4-49)73-41)25(61)16(7-52)76-46(39)80-36-20(48-12(3)56)42(74-14(5-50)23(36)59)81-37-24(60)15(6-51)75-45(33(37)69)79-35-18(9-54)77-44(32(68)29(35)65)78-34-17(8-53)72-40(70)30(66)28(34)64/h10,13-46,49-54,57-70H,4-9H2,1-3H3,(H,47,55)(H,48,56)/t10-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,34+,35-,36+,37-,38-,39+,40?,41+,42-,43-,44-,45+,46-/m0/s1	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	YKBRNELVKRWPSY-AJFYBYJFSA-N	alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-D-glucose	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-Glc	1219.10390	alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp				pmid	25568069;	;formula	C46H78N2O35
chebi:81400				Rhizocticin A		351.29600	BLNRPHBKOMCMBX-ABXVWLFBSA-N	C11H22N5O6P	InChI=1S/C11H22N5O6P/c12-7(3-1-5-15-11(13)14)9(17)16-8(10(18)19)4-2-6-23(20,21)22/h2,4,7-8H,1,3,5-6,12H2,(H,16,17)(H,18,19)(H4,13,14,15)(H2,20,21,22)/b4-2-/t7-,8-/m0/s1	N[C@@H](CCCNC(N)=N)C(=O)N[C@H](C(O)=O)\\C=C/CP(O)(O)=O		chebi:16670		cas	114301-25-6;	;kegg	C17944;	;formula	C11H22N5O6P
chebi:86369				3-(3-hydroxyphenyl)-3-hydroxypropanoic acid		3-Hydroxy-3-(3-hydroxyphenyl)propionic acid	HPHPA	InChI=1S/C9H10O4/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2,(H,12,13)	3'-Hydroxyphenylhydracrylic acid	3-Hydroxyphenyl-hydracrylic acid	3-(3-Hydroxyphenyl)hydracrylic acid	3-hydroxy-3-(3-hydroxyphenyl)propanoic acid	3-(3-Hydroxyphenyl)-3-hydroxypropionic acid	C9H10O4	KHTAGVZHYUZYMF-UHFFFAOYSA-N	3-(m-Hydroxyphenyl)hydracrylic acid	OC(CC(O)=O)c1cccc(O)c1	182.17330	(3-Hydroxyphenyl)hydracrylic acid	beta-(m-Hydroxyphenyl)hydracrylic acid	b-(m-Hydroxyphenyl)hydracrylic acid		chebi:35972		cas	3247-75-4;	;hmdb	HMDB02643;	;reaxys	3201161;	;formula	C9H10O4
chebi:85893				beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-[beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc		2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-galactopyranose	SOVIFRCQKUEASB-PJVSLDLMSA-N	N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-alpha-D-galactosamine	C44H74N4O31	1155.06660	GlcNAcb1-3Galb1-4GlcNAcb1-6(GlcNAcb1-3Galb1-3)GalNAca	GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-6(GlcNAc1-3Galbeta1-3)GalNAcalpha	beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->3)-[beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)]-alpha-D-GalNAc	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H]3O)O[C@@H]2CO)[C@@H]1O	InChI=1S/C44H74N4O31/c1-11(54)45-21-30(63)25(58)15(5-49)71-41(21)78-37-27(60)17(7-51)73-43(33(37)66)76-35-19(9-53)75-40(23(32(35)65)47-13(3)56)69-10-20-29(62)36(24(39(68)70-20)48-14(4)57)77-44-34(67)38(28(61)18(8-52)74-44)79-42-22(46-12(2)55)31(64)26(59)16(6-50)72-42/h15-44,49-53,58-68H,5-10H2,1-4H3,(H,45,54)(H,46,55)(H,47,56)(H,48,57)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+/m1/s1				pmid	25568069;	;formula	C44H74N4O31
chebi:96616				N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		InChI=1S/C32H33N3O7/c1-20-16-35(21(2)18-36)32(38)25-13-22(9-10-23-7-5-6-8-26(23)39-4)15-33-30(25)42-29(20)17-34(3)31(37)24-11-12-27-28(14-24)41-19-40-27/h5-8,11-15,20-21,29,36H,16-19H2,1-4H3/t20-,21+,29+/m0/s1	571.622	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3OC)O[C@@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@H](C)CO	MIOBFWIJYZOKSQ-BNJCFXFUSA-N	C32H33N3O7				lincs	LSM-7995;	;formula	C32H33N3O7
chebi:46632				clonidine (amino form)		230.09400	GJSURZIOUXUGAL-UHFFFAOYSA-N	InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)	2-(2,6-dichloroanilino)-2-imidazoline	2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2)	C9H9Cl2N3	N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine	Clc1cccc(Cl)c1NC1=NCCN1		chebi:46631	chebi:53094		cas	4205-90-7;	;lincs	LSM-4223;	;hmdb	HMDB14714;	;formula	C9H9Cl2N3;	;beilstein	883415;	;reaxys	883415
chebi:132916				(S,R,R,R)-nebivolol(1+)		InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/p+1/t17-,18-,21-,22+/m1/s1	(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-N-{(2R)-2-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl}-2-hydroxyethan-1-aminium	KOHIRBRYDXPAMZ-YHBROIRLSA-O	(S,R,R,R)-nebivolol cation	406.444	C22H26F2NO4	C12=CC=C(C=C1CC[C@](O2)([C@@H](C[NH2+]C[C@H]([C@@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F				formula	C22H26F2NO4
chebi:5171				friedelin		(-)-friedelin	friedeline	InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1	(4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS)-4,4a,6b,8a,11,11,12b,14a-octamethylicosahydropicen-3(2H)-one	[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C	C30H50O	friedelan-3-one	OFMXGFHWLZPCFL-SVRPQWSVSA-N	friedelin	D:A-friedooleanan-3-one	426.71740		chebi:36130		kegg	C08626;	;formula	C30H50O;	;cas	559-74-0;	;patent	WO2009072916;	;pmid	21718291	20675291	20610397	17639555;	;knapsack	C00003747;	;metacyc	CPD-13047
chebi:65051				3-hydroxytetracosanoyl-CoA(4-)		3-hydroxy-C24-CoA(4-)	CCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-hydroxytetracosanoyl-CoA (4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxytetracosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	3-hydroxytetracosanoyl-coenzyme A(4-)	QIBKBVRVOFIKLN-SBPVGHMXSA-J	1130.12300	C45H78N7O18P3S	InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t33?,34-,38-,39-,40+,44-/m1/s1		chebi:84948	chebi:65102		formula	C45H78N7O18P3S
chebi:5612				Halofantrine		Halofantrine	C26H30Cl2F3NO	CCCCN(CCCC)CC[C@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(ccc12)C(F)(F)F	InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3/t25-/m0/s1	500.425	FOHHNHSLJDZUGQ-VWLOTQADSA-N				cas	69756-53-2;	;kegg	C07634	D08033;	;formula	C26H30Cl2F3NO
chebi:118779				N-[(2R,3S,6S)-6-[2-[[(2,5-difluoroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-1,3-benzodioxole-5-carboxamide		477.459	KQJSIDVYPJWNIL-WJPUGNRLSA-N	C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)NC2=C(C=CC(=C2)F)F)CO)NC(=O)C3=CC4=C(C=C3)OCO4	InChI=1S/C23H25F2N3O6/c24-14-2-4-16(25)18(10-14)28-23(31)26-8-7-15-3-5-17(21(11-29)34-15)27-22(30)13-1-6-19-20(9-13)33-12-32-19/h1-2,4,6,9-10,15,17,21,29H,3,5,7-8,11-12H2,(H,27,30)(H2,26,28,31)/t15-,17-,21-/m0/s1	C23H25F2N3O6				lincs	LSM-30228;	;formula	C23H25F2N3O6
chebi:16057		chebi:42074	chebi:341937	chebi:8394	chebi:4616	chebi:14883	chebi:26245	chebi:23803	chebi:12280	chebi:14169		prenyl diphosphate		InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)	Prenyl diphosphate	delta2-Isopentenyl diphosphate	3,3-dimethylallyl pyrophosphate	3-methylbut-2-en-1-yl trihydrogen diphosphate	Monoprenyl diphosphate	CBIDRCWHNCKSTO-UHFFFAOYSA-N	2-Isopentenyl diphosphate	Dimethylallyl diphosphate	246.09210	C5H12O7P2	3-methylbut-2-enyl phosphono hydrogen phosphate	DIMETHYLALLYL DIPHOSPHATE	delta-Prenyl diphosphate	Prenol pyrophosphate	CC(C)=CCOP(O)(=O)OP(O)(O)=O	DMAPP	Dimethylallyl pyrophosphate		chebi:26250		beilstein	1713791;	;pdbechem	DMA;	;kegg	C00235	C17627;	;formula	C5H12O7P2;	;lipid_maps_instance	LMPR01010001;	;cas	358-72-5;	;drugbank	DB01785;	;pmid	10608778;	;knapsack	C00007294
chebi:15576		chebi:10852	chebi:176		(24R)-24-methylcycloart-25-en-3beta-ol		440.74398	(3beta,9beta,24R)-24-methyl-9,19-cyclolanost-25-en-3-ol	InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1	C31H52O	[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@@]44C[C@@]34CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)=C	(24R)-24-methyl-9beta,19-cyclolanost-25-en-3beta-ol	IXHACUTUTOCSJE-CUIMAKJMSA-N	(24R)-24-Methylcycloarta-8,25-dien-3-beta-ol	(24R)-24-methylcycloart-25-en-3beta-ol		chebi:36836		beilstein	5484003;	;kegg	C11513;	;formula	C31H52O
chebi:53078				N(6)-(2,4-dinitrophenyl)lysine		Dinitrophenyl-lysine	312.27860	epsilon-Dinitrophenyllysine	epsilon-2,4-Dinitrophenol lysine	Epsilon-dnp-lysine	InChI=1S/C12H16N4O6/c13-9(12(17)18)3-1-2-6-14-10-5-4-8(15(19)20)7-11(10)16(21)22/h4-5,7,9,14H,1-3,6,13H2,(H,17,18)	C12H16N4O6	N(6)-(2,4-dinitrophenyl)lysine	epsilon-Dinitrophenylated-lysine	NC(CCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O	OFKKPUNNTZKBSR-UHFFFAOYSA-N		chebi:83925		beilstein	3039744;	;pmid	14500876;	;formula	C12H16N4O6
chebi:62398				Gly-Ala(thiazol-4-yl)-Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr		C70H107N19O28S	C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cscn1)NC(=O)CN)C(O)=O	InChI=1S/C70H107N19O28S/c1-34(80-66(111)45(83-49(93)26-73)24-37-32-118-33-79-37)60(105)75-27-52(96)84-44(23-36-9-4-3-5-10-36)67(112)86-40(14-13-38(25-72)116-70-59(104)58(103)57(102)47(31-90)117-70)62(107)77-29-50(94)81-42(16-19-54(98)99)64(109)85-41(15-18-48(74)92)63(108)78-30-53(97)89-22-8-12-46(89)68(113)87-39(11-6-7-21-71)61(106)76-28-51(95)82-43(17-20-55(100)101)65(110)88-56(35(2)91)69(114)115/h3-5,9-10,32-35,38-47,56-59,70,90-91,102-104H,6-8,11-31,71-73H2,1-2H3,(H2,74,92)(H,75,105)(H,76,106)(H,77,107)(H,78,108)(H,80,111)(H,81,94)(H,82,95)(H,83,93)(H,84,96)(H,85,109)(H,86,112)(H,87,113)(H,88,110)(H,98,99)(H,100,101)(H,114,115)/t34-,35+,38+,39-,40-,41-,42-,43-,44-,45-,46-,47+,56-,57-,58-,59+,70+/m0/s1	GA(thiazol-4-yl)AGFK(5-GalO)GEQGPKGET	GlyAla(thiazol-4-yl)AlaGlyPheLys(5-GalO)GlyGluGlnGlyProLysGlyGluThr	glycyl-3-(1,3-thiazol-4-yl)-L-alanyl-L-alanylglycyl-L-phenylalanyl-(5R)-5-(beta-D-galactopyranosyloxy)-L-lysylglycyl-L-alpha-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-alpha-glutamyl-L-threonine	1694.77400	XPIOMZFCMPCRCW-SOGKGEDRSA-N		chebi:24396		pmid	21423632;	;formula	C70H107N19O28S
chebi:95648				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO	C23H35N5O5S	PBQVTRJHSYIUGU-JQVVWYNYSA-N	493.621	InChI=1S/C23H35N5O5S/c1-17-7-9-21(10-8-17)34(31,32)26(4)14-22-18(2)13-27(19(3)15-29)23(30)6-5-11-28-20(16-33-22)12-24-25-28/h7-10,12,18-19,22,29H,5-6,11,13-16H2,1-4H3/t18-,19+,22-/m0/s1		chebi:24995		lincs	LSM-7027;	;formula	C23H35N5O5S
chebi:99616				2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-pyridin-4-ylethyl)acetamide		C29H32N4O5S	548.655	OJLJDVMGKDSXAU-YMVVMYQSSA-N	InChI=1S/C29H32N4O5S/c1-33-24-6-5-21(16-27(34)31-13-10-19-8-11-30-12-9-19)38-26(24)18-37-25-7-4-20(15-23(25)29(33)36)32-28(35)17-22-3-2-14-39-22/h2-4,7-9,11-12,14-15,21,24,26H,5-6,10,13,16-18H2,1H3,(H,31,34)(H,32,35)/t21-,24-,26-/m1/s1	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)NCCC5=CC=NC=C5				lincs	LSM-10995;	;formula	C29H32N4O5S
chebi:124798				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-tetrazolyl)acetamide		InChI=1S/C28H34F3N7O4/c1-18-12-38(19(2)16-39)27(41)11-21-10-23(33-26(40)15-37-17-32-34-35-37)8-9-24(21)42-25(18)14-36(3)13-20-4-6-22(7-5-20)28(29,30)31/h4-10,17-19,25,39H,11-16H2,1-3H3,(H,33,40)/t18-,19-,25+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	C28H34F3N7O4	RGXHKJAVIOAWHC-RRQZXNHTSA-N	589.610				lincs	LSM-36240;	;formula	C28H34F3N7O4
chebi:17875		chebi:26474	chebi:14993	chebi:8698		quercetin 3,3'-bissulfate		5,7-dihydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-4H-chromen-3-yl hydrogen sulfate	Quercetin 3,3'-bissulfate	CVENNDDRCHLONB-UHFFFAOYSA-N	quercetin 3,3'-bis(hydrogen sulfate)	Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(OS(O)(=O)=O)c1)c(OS(O)(=O)=O)c2=O	C15H10O13S2	462.36200	InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)		chebi:26481		kegg	C01155;	;knapsack	C00004960;	;reaxys	3639579;	;formula	C15H10O13S2;	;metacyc	QUERCETIN-33-BISSULFATE
chebi:82330				Glu-P-1		Cc1cccn2c1nc1ccc(N)nc21	198.22390	AYLURHVFAYRSHT-UHFFFAOYSA-N	InChI=1S/C11H10N4/c1-7-3-2-6-15-10(7)13-8-4-5-9(12)14-11(8)15/h2-6H,1H3,(H2,12,14)	2-Amino-6-methyldipyrid[1,2-a:3',2'-d]imidazole	C11H10N4				cas	67730-11-4;	;kegg	C19244;	;formula	C11H10N4
chebi:9450				terbutaline sulfate		Brethine	2C12H19NO3.H2O4S	Terbutaline sulfate				cas	23031-32-5;	;kegg	D00688;	;formula	2C12H19NO3.H2O4S
chebi:116832				2-acetamido-5-propyl-3-thiophenecarboxamide		C10H14N2O2S	InChI=1S/C10H14N2O2S/c1-3-4-7-5-8(9(11)14)10(15-7)12-6(2)13/h5H,3-4H2,1-2H3,(H2,11,14)(H,12,13)	PBVVGHBRUOMYLW-UHFFFAOYSA-N	CCCC1=CC(=C(S1)NC(=O)C)C(=O)N	226.297		chebi:22160		lincs	LSM-28283;	;formula	C10H14N2O2S
chebi:59218				beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc		GalNAcb1-4(Neu5Aca2-8Neu5Aca2-3)Galb1-4Glcb	InChI=1S/C42H69N3O32/c1-11(51)43-21-14(54)4-41(39(65)66,75-33(21)24(57)16(56)6-46)74-18(8-48)26(59)34-22(44-12(2)52)15(55)5-42(76-34,40(67)68)77-35-30(63)38(72-31-19(9-49)69-36(64)29(62)28(31)61)71-20(10-50)32(35)73-37-23(45-13(3)53)27(60)25(58)17(7-47)70-37/h14-38,46-50,54-64H,4-10H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)(H,65,66)(H,67,68)/t14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37-,38-,41+,42-/m0/s1	1127.99820	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO	N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucose	alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucose	N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucose	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl]-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	C42H69N3O32	GD2 carbohydrate moiety	QBILBYXKBDIUHD-GYJSMNATSA-N	Neu5Acalpha2-8Neu5Acalpha2-3(GalNAcbeta1-4)Galbeta1-4Glcbeta	beta-D-GalpNAc-(1->4)-[alpha-NeupAc-(2->8)-alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp		chebi:87497		pmid	9317004	19443021	25568069;	;formula	C42H69N3O32
chebi:31257				bendazac		EINECS 243-569-2	282.29400	InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)	Iwazac	[(1-benzyl-1H-indazol-3-yl)oxy]acetic acid	C16H14N2O3	bendazaco	BYFMCKSPFYVMOU-UHFFFAOYSA-N	BRN 0893958	bendazacum	UNII-G4AG71204O	bendazolic acid	bendazac	OC(=O)COc1nn(Cc2ccccc2)c2ccccc12		chebi:25384		wikipedia	Bendazac;	;kegg	D01594;	;formula	C16H14N2O3;	;cas	20187-55-7;	;reaxys	893958;	;pmid	3817034	5746786	3176111	4389308	8736488	3508133	1809299	2190795	4099158	8483582
chebi:78338				wogonin(1-)		283.25610	COc1c([O-])cc(O)c2c1oc(cc2=O)-c1ccccc1	C16H11O5	wogonin	5,7-dihydroxy-8-methoxy-2-phenyl-4H-1-benzopyran-4-one ion(1-)	5-hydroxy-8-methoxy-4-oxo-2-phenyl-4H-chromen-7-olate	XLTFNNCXVBYBSX-UHFFFAOYSA-M	InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3/p-1				formula	C16H11O5
chebi:21887				N(6)-lipoyl-L-lysine		334.49800	C14H26N2O3S2	N[C@@H](CCCCNC(=O)CCCCC1CCSS1)C(O)=O	N(6)-[5-(1,2-dithiolan-3-yl)pentanoyl]-L-lysine	COTIXRRJLCSLLS-KIYNQFGBSA-N	InChI=1S/C14H26N2O3S2/c15-12(14(18)19)6-3-4-9-16-13(17)7-2-1-5-11-8-10-20-21-11/h11-12H,1-10,15H2,(H,16,17)(H,18,19)/t11?,12-/m0/s1	N(6)-6(R,S)-lipoyl-L-lysine		chebi:16232		pmid	7548757;	;formula	C14H26N2O3S2;	;reaxys	33310
chebi:67024				N-docosanoyl-4-hydroxysphinganine		N-behenoyl-4-hydroxysphinganine	C40H81NO4	N-behenoylphytosphingosine	N-(docosanoyl)-4R-hydroxysphinganine	N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide	Cer(t18:0/22:0)	PHC-B 18:0/22:0	N-docosanoylphytoceramide	InChI=1S/C40H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)41-37(36-42)40(45)38(43)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-38,40,42-43,45H,3-36H2,1-2H3,(H,41,44)/t37-,38+,40-/m0/s1	640.07540	N-behenoylphytoceramide	N-docosanoylphytosphingosine	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	CIMNZQFRNXDRER-HIERITDVSA-N	N-(docosanoyl)-4-hydroxysphinganine	N-(docosanoyl)-phytoceramide		chebi:31998		reaxys	6828511;	;formula	C40H81NO4;	;lipid_maps_instance	LMSP02030008
chebi:40666				1,6-anhydro-N-acetyl-beta-muramic acid		InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/t4-,6-,7-,8-,9-,11-/m1/s1	275.25522	2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-3-YLOXY)-PROPIONIC ACID	1,6-anhydro-N-acetylmuramic acid	C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C(O)=O	ZFEGYUMHFZOYIY-YVNCZSHWSA-N	1,6-anhydro-N-acetyl-muramic acid	(2R)-2-{[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoic acid	C11H17NO7	1,6-anhMurNAc	(2R)-2-{[(1R,2S,3R,4R,5R)-4-(acetylamino)-2-hydroxy-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoic acid				beilstein	5094595;	;pdbechem	AH0;	;pmid	15901686;	;formula	C11H17NO7
chebi:99488				(3S,6aR,8S,10aR)-8-[2-(cyclobutylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C1CC(C1)NC(=O)C[C@@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3C(=O)NC4=CC(=C(C=C4)Cl)Cl)O	C22H29Cl2N3O5	486.389	KPSAIAGNOOFEEI-FEHORTKBSA-N	InChI=1S/C22H29Cl2N3O5/c23-17-6-4-14(8-18(17)24)26-22(30)27-10-15(28)11-31-12-20-19(27)7-5-16(32-20)9-21(29)25-13-2-1-3-13/h4,6,8,13,15-16,19-20,28H,1-3,5,7,9-12H2,(H,25,29)(H,26,30)/t15-,16-,19+,20-/m0/s1				lincs	LSM-10867;	;formula	C22H29Cl2N3O5
chebi:17928		chebi:19022	chebi:607	chebi:11250		1-amino-1-deoxy-scyllo-inositol 4-phosphate		AYESCHMRXGYEFV-CDRYSYESSA-N	259.15106	1-Amino-1-deoxy-scyllo-inositol 4-phosphate	C6H14NO8P	1-amino-1-deoxy-scyllo-inositol 4-phosphate	1-amino-1-deoxy-scyllo-inositol 4-(dihydrogen phosphate)	N[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O	InChI=1S/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/t1-,2-,3+,4+,5-,6-	scyllo-Inosamine 4-phosphate				kegg	C01283;	;formula	C6H14NO8P
chebi:107984				3-(3-nitrophenyl)-4-(phenylmethyl)-1H-1,2,4-triazole-5-thione		AQJIGPKXAIINEO-UHFFFAOYSA-N	C15H12N4O2S	C1=CC=C(C=C1)CN2C(=NNC2=S)C3=CC(=CC=C3)[N+](=O)[O-]	InChI=1S/C15H12N4O2S/c20-19(21)13-8-4-7-12(9-13)14-16-17-15(22)18(14)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,22)	312.348				lincs	LSM-19361;	;formula	C15H12N4O2S
chebi:78731				9(R)-HPETE		CCCCC\\C=C/C\\C=C/C[C@@H](OO)\\C=C\\C=C/CCCC(O)=O	C20H32O4	InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/b7-6-,11-9-,13-10-,17-14+/t19-/m1/s1	(5Z,7E,9R,11Z,14Z)-9-hydroperoxyicosa-5,7,11,14-tetraenoic acid	LIYCOTUUWOESJK-AZFZJQGOSA-N	336.46570		chebi:78732		formula	C20H32O4
chebi:117539				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C23H23F3N2O6	MSQUSFAFSKSPPL-ZWVMGRIOSA-N	COC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F	480.435	InChI=1S/C23H23F3N2O6/c1-32-20(30)10-15-9-17-16-8-14(6-7-18(16)34-21(17)19(11-29)33-15)28-22(31)27-13-4-2-12(3-5-13)23(24,25)26/h2-8,15,17,19,21,29H,9-11H2,1H3,(H2,27,28,31)/t15-,17+,19+,21-/m1/s1				lincs	LSM-28988;	;formula	C23H23F3N2O6
chebi:75589				isoschaftoside		564.49210	6-C-alpha-L-arabinopyranosyl-8-C-beta-D-glucosylapigenin	5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]-4H-chromen-4-one	apigenin 6-C-alpha-L-arabinopyranoside-8-C-beta-D-glucopyranoside	InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(O)c2c1oc(cc2=O)-c1ccc(O)cc1	C26H28O14	OVMFOVNOXASTPA-VYUBKLCTSA-N	apigenin 6-C-arabinoside 8-C-glucoside				cas	52012-29-0;	;reaxys	1445782;	;formula	C26H28O14;	;lipid_maps_instance	LMPK12110243
chebi:18060		chebi:627	chebi:11259		1-haloalkane		1-haloalkane	CH2RX				kegg	C01872;	;formula	CH2RX
chebi:50465				2-decenoic acid		1-nonenylcarboxylic acid	10:1	[H]C(=CCCCCCCC)C(O)=O	170.24872	dec-2-enoic acids	WXBXVVIUZANZAU-UHFFFAOYSA-N	Dec-2-en-saeure	InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)	2-decenoic acids	C10:1	C10H18O2	2-Decensaeure	dec-2-enoic acid		chebi:79020	chebi:36003		cas	3913-85-7;	;beilstein	1754370;	;reaxys	1754370;	;formula	C10H18O2
chebi:90140				2-naphthyl beta-D-galactoside		C16H18O6	[C@@H]1([C@@H]([C@@H](O)[C@H]([C@H](O1)CO)O)O)OC=2C=CC=3C=CC=CC3C2	naphthalen-2-yl beta-D-galactopyranoside	InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13+,14+,15-,16-/m1/s1	MWHKPYATGMFFPI-LYYZXLFJSA-N	306.311	2-Naphthyl-beta-D-galactopyranoside		chebi:28034		cas	33993-25-8;	;reaxys	89061;	;formula	C16H18O6
chebi:6359		chebi:302765		lactulose		4-O-beta-D-Galactopyranosyl-D-fructofuranose	C12H22O11	4-O-beta-D-Galactopyranosyl-D-fructose	lactulose	4-O-beta-D-galactopyranosyl-beta-D-fructofuranose	lactulosa	Lactulose	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1	lactulosum	342.29650	JCQLYHFGKNRPGE-FCVZTGTOSA-N	D-Lactulose				wikipedia	Lactulose;	;cas	4618-18-2;	;kegg	G03573	D00352	C07064;	;hmdb	HMDB00740;	;formula	C12H22O11	342.29650;	;beilstein	93773;	;drugbank	DB00581;	;pmid	25916046	25300228	25466139	25935392	25800379	15735433	25586470	12927899	11020286	2432147	23353997	25835949	25700936
chebi:71560				(25S)-Delta(4)-dafachronic acid		(+)-(25S)-3-keto-cholest-4-en-26-oic acid	dafa#4	Delta(4)-DA	PSXQJZDFWDKBIP-KMPPVSSLSA-N	InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1	(+)-(25S)-3-oxocholest-4-en-26-oic acid	(25S)-3-oxocholest-4-en-26-oic acid	Delta(4)-dafachronic acid	(25S)-3-keto-cholest-4-en-26-oic acid	(25S),26-3-keto-4-cholestenoic acid	414.62060	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@H](C)C(O)=O	dafa#2	C27H42O3		chebi:78686		reaxys	10043383;	;formula	C27H42O3;	;pmid	20178781	19005586	16529801
chebi:70514				leuconoxine		RNBQHSCFWXNVOE-BQGOGBDGSA-N	[H][C@]12CC(=O)N3CCC[C@]4(CC)CCC(=O)N(c5ccccc15)C234	310.39020	InChI=1S/C19H22N2O2/c1-2-18-9-5-11-20-17(23)12-14-13-6-3-4-7-15(13)21(19(14,18)20)16(22)8-10-18/h3-4,6-7,14H,2,5,8-12H2,1H3/t14-,18+,19?/m0/s1	C19H22N2O2				pmid	21043460;	;formula	C19H22N2O2
chebi:69284				Suvanine		MUGYGAQKMRBEQJ-VNINRLMRSA-M	(E)-{(8alpha,13E,14alpha)-14-[2-(3-Furyl)ethyl]-8-methylpodocarpan-13-ylidene}methyl hydrogen sulfate - 1,1-dimethylguanidine (1:1)	CN(C)C(N)=N.[H][C@@]12CC[C@]3(C)[C@@H](CCc4ccoc4)\\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\\OS([O-])(=O)=O	InChI=1S/C25H38O5S.C3H9N3/c1-23(2)12-5-13-25(4)21(23)10-14-24(3)20(8-6-18-11-15-29-16-18)19(7-9-22(24)25)17-30-31(26,27)28;1-6(2)3(4)5/h11,15-17,20-22H,5-10,12-14H2,1-4H3,(H,26,27,28);1-2H3,(H3,4,5)/p-1/b19-17+;/t20-,21-,22-,24+,25-;/m0./s1	C28H46N3O5S	536.74700				cas	94203-53-9;	;pmid	21827183;	;formula	C28H46N3O5S
chebi:17821		chebi:46017	chebi:15247	chebi:9580	chebi:27004		thymine		Thy	RWQNBRDOKXIBIV-UHFFFAOYSA-N	2,4-dihydroxy-5-methylpyrimidine	InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)	THYMINE	126.11342	T	Thymine	5-methyl-2,4(1H,3H)-pyrimidinedione	5-methylpyrimidine-2,4(1H,3H)-dione	thymine	Cc1c[nH]c(=O)[nH]c1=O	Thymin	5-Methyluracil	5-methyluracil	C5H6N2O2				wikipedia	Thymine;	;cas	65-71-4;	;pdbechem	TDR;	;kegg	C00178;	;gmelin	278790;	;formula	C5H6N2O2;	;beilstein	607626;	;drugbank	DB03462;	;pmid	23237383;	;knapsack	C00001511
chebi:100311				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(1-oxopropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,5-difluorophenyl)methyl]acetamide		CCC(=O)N1C[C@@H](COC[C@@H]2[C@@H]1CC[C@H](O2)CC(=O)NCC3=CC(=CC(=C3)F)F)O	426.455	InChI=1S/C21H28F2N2O5/c1-2-21(28)25-10-16(26)11-29-12-19-18(25)4-3-17(30-19)8-20(27)24-9-13-5-14(22)7-15(23)6-13/h5-7,16-19,26H,2-4,8-12H2,1H3,(H,24,27)/t16-,17-,18-,19+/m0/s1	C21H28F2N2O5	LJZGTTWSAOWWCB-CADBVGFASA-N				lincs	LSM-11686;	;formula	C21H28F2N2O5
chebi:127618				(6R,7R,8R)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C27H23FN4O3	470.496	InChI=1S/C27H23FN4O3/c28-21-9-11-22(12-10-21)30-27(35)31-15-23-26(24(17-33)32(23)25(34)16-31)20-7-5-18(6-8-20)3-4-19-2-1-13-29-14-19/h1-2,5-14,23-24,26,33H,15-17H2,(H,30,35)/t23-,24-,26+/m0/s1	C1[C@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5	RFRREKCMRAAOSC-KYPHJKQUSA-N				lincs	LSM-39175;	;formula	C27H23FN4O3
chebi:125018				(1S,5R)-3-[(3,5-dimethoxyphenyl)methyl]-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		InChI=1S/C24H26N4O2/c1-29-20-7-16(8-21(9-20)30-2)12-28-13-22-24(23(14-28)27-22)18-5-3-17(4-6-18)19-10-25-15-26-11-19/h3-11,15,22-24,27H,12-14H2,1-2H3/t22-,23+,24?	C24H26N4O2	COC1=CC(=CC(=C1)CN2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CN=CN=C5)OC	OXQDGXHZPCPXBO-VSGJHWFKSA-N	402.490				lincs	LSM-36480;	;formula	C24H26N4O2
chebi:58535				N(8)-acetylspermidinium(2+)		FONIWJIDLJEJTL-UHFFFAOYSA-P	CC(=O)NCCCC[NH2+]CCC[NH3+]	N(8)-acetylspermidine	N-(4-acetamidobutyl)propane-1,3-diaminium	C9H23N3O	InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2	189.29840				metacyc	CPD-3462;	;formula	C9H23N3O
chebi:131806				(R)-SKF 38393(1+)		JUDKOGFHZYMDMF-CQSZACIVSA-O	C1C[NH2+]C[C@@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3	(1R)-7,8-dihydroxy-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium	256.320	InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2/p+1/t14-/m1/s1	C16H18NO2				formula	C16H18NO2
chebi:3311				calcium carbonate		Kalziumkarbonat	[Ca+2].C(=O)([O-])[O-]	Calcium carbonate	E 170	calcium carbonate	CaCO3	CO3.Ca	VTYYLEPIZMXCLO-UHFFFAOYSA-L	Calciumcarbonat	kohlensaurer Kalk	carbonato de calcio	100.087	calcium trioxidocarbonate	InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2	carbonic acid calcium salt (1:1)	CCaO3	calcium carbonate (1:1)	Precipitated calcium carbonate	carbonate de calcium				wikipedia	Calcium_carbonate;	;kegg	C08129	D00932;	;formula	CO3.Ca	CCaO3;	;cas	471-34-1;	;drugbank	DB06724;	;reaxys	8008338
chebi:30379				ethylenediaminetetraacetatonickelate(2-)		[NiEdta](2-)	InChI=1S/C10H16N2O8.Ni/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-4	HTLPAEWBUABNNS-UHFFFAOYSA-J	(ethane-1,2-diyldinitrilo)tetraacetatonickelate(II)	[Ni++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O	[Ni(edta)](2-)	346.90436	C10H12N2NiO8	(ethane-1,2-diyldinitrilo)tetraacetatonickelate(2-)				gmelin	237491;	;formula	C10H12N2NiO8;	;molbase	525
chebi:110656				N-[(5R,6R,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C27H34FN3O6	SKGDHEHUMDACHN-GGUMNFRJSA-N	InChI=1S/C27H34FN3O6/c1-17-13-31(27(34)20-8-6-7-9-22(20)28)18(2)15-37-23-12-19(29-25(32)16-35-4)10-11-21(23)26(33)30(3)14-24(17)36-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,29,32)/t17-,18-,24+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3F	515.575		chebi:24995		lincs	LSM-22101;	;formula	C27H34FN3O6
chebi:65727				Decarine		1-methoxy[1,3]benzodioxolo[5,6-c]phenanthridin-2-ol	Rutaceline	COc1c(O)ccc2c1cnc1c2ccc2cc3OCOc3cc12	GJJFWGQGJJGJEO-UHFFFAOYSA-N	319.31080	C19H13NO4	InChI=1S/C19H13NO4/c1-22-19-14-8-20-18-12(11(14)4-5-15(19)21)3-2-10-6-16-17(7-13(10)18)24-9-23-16/h2-8,21H,9H2,1H3				cas	54354-62-0;	;pmid	11324918	14738394;	;formula	C19H13NO4
chebi:132243				alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS(3S,6S)-(1->4)-beta-D-GlcA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA(2S)-(1->4)-alpha-D-GlcNS(6S)-(1->4)-beta-D-GlcA-O-pNp		alpha-D-GlcpNS(6S)-(1->4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNS(3S,6S)-(1->4)-beta-D-GlcpA(2S)-(1->4)-alpha-D-GlcpNS(6S)-(1->4)-beta-D-GlcpA(2S)-(1->4)-alpha-D-GlcpNS(6S)-(1->4)-beta-D-GlcpA-O-pNp	DRNXELHHXZJHPN-OCLAHLCRSA-N	InChI=1S/C54H81N5O76S11/c60-19-11(5-113-140(92,93)94)118-47(15(20(19)61)55-136(80,81)82)125-34-24(65)26(67)52(130-40(34)44(72)73)124-31-14(8-116-143(101,102)103)121-50(18(58-139(89,90)91)32(31)133-144(104,105)106)128-36-28(69)38(135-146(110,111)112)54(132-42(36)46(76)77)123-30-13(7-115-142(98,99)100)120-49(17(22(30)63)57-138(86,87)88)127-35-27(68)37(134-145(107,108)109)53(131-41(35)45(74)75)122-29-12(6-114-141(95,96)97)119-48(16(21(29)62)56-137(83,84)85)126-33-23(64)25(66)51(129-39(33)43(70)71)117-10-3-1-9(2-4-10)59(78)79/h1-4,11-42,47-58,60-69H,5-8H2,(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H,101,102,103)(H,104,105,106)(H,107,108,109)(H,110,111,112)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39+,40+,41+,42+,47-,48-,49-,50-,51?,52-,53-,54-/m1/s1	C54H81N5O76S11	4-nitrophenyl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-D-glucopyranosiduronic acid	2368.938	4-nitrophenyl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucosyl-(1->4)-2-O-sulfo-beta-D-glucuronosyl-(1->4)-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucosyl-(1->4)-2-O-sulfo-beta-D-glucuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucosyl-(1->4)-2-O-sulfo-beta-D-glucuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucosyl-(1->4)-2-O-sulfo-D-glucosiduronic acid	[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)O[C@@H]3[C@H](O[C@H](O[C@H]4[C@H](O)[C@H]([C@@H](O[C@@H]4C(O)=O)O[C@@H]5[C@H](O[C@H](O[C@H]6[C@H](O)[C@H]([C@@H](O[C@@H]6C(O)=O)O[C@@H]7[C@H](O[C@H](O[C@H]8[C@H](O)[C@H](C(O[C@@H]8C(O)=O)OC=9C=CC(=CC9)[N+]([O-])=O)O)[C@@H]([C@H]7O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]5O)NS(O)(=O)=O)COS(O)(=O)=O)OS(O)(=O)=O)[C@@H]([C@H]3OS(O)(=O)=O)NS(O)(=O)=O)COS(O)(=O)=O)O)O1)NS(O)(=O)=O)O)COS(O)(=O)=O	HS-15		chebi:63436	chebi:37909		pmid	26836755;	;formula	C54H81N5O76S11
chebi:88914				PC(20:4(8Z,11Z,14Z,17Z)/18:1(11Z))		Phosphatidylcholine(38:5)	PC(20:4n3/18:1n7)	Phosphatidylcholine(20:4/18:1)	Lecithin	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC aa C38:5	GPCho(38:5)	PC(38:5)	(2-{[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(20:4/18:1)	Phosphatidylcholine(20:4n3/18:1n7)	C46H82NO8P	1-Eicsoic acid	1-Eicsoatetraenoyl-2-vaccenoyl-sn-glycero-3-phosphocholine	GPCho(20:4/18:1)	Phosphatidylcholine(20:4w3/18:1w7)	GPCho(20:4n3/18:1n7)	PC(20:4w3/18:1w7)	808.121	AKLWUKOTFBFPBC-RCKQDAJWSA-N	1-Eicsoate	InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25-26,44H,6-7,9,11-13,15,18,21,23-24,27-43H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,26-25-/t44-/m1/s1	GPCho(20:4w3/18:1w7)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08465;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO8P;	;pmid	24023812
chebi:120009				2-amino-4-(2-chlorophenyl)-7-[(2-chlorophenyl)methylidene]-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile		C1CC2=C(C1=CC3=CC=CC=C3Cl)OC(=C(C2C4=CC=CC=C4Cl)C#N)N	395.282	C22H16Cl2N2O	InChI=1S/C22H16Cl2N2O/c23-18-7-3-1-5-13(18)11-14-9-10-16-20(15-6-2-4-8-19(15)24)17(12-25)22(26)27-21(14)16/h1-8,11,20H,9-10,26H2	PHVJIUXRWPYOJS-UHFFFAOYSA-N				lincs	LSM-31452;	;formula	C22H16Cl2N2O
chebi:130593				[(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-[2-(3-pyridinyl)ethynyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone		C27H31N3O2	CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C#CC4=CN=CC=C4)C(=O)C5CCCCC5)CO	429.555	RJPOOYBWNWFNOM-ZSQFBXSQSA-N	InChI=1S/C27H31N3O2/c1-29-24-12-11-19(9-10-20-6-5-14-28-17-20)16-23(24)26-22(25(29)18-31)13-15-30(26)27(32)21-7-3-2-4-8-21/h5-6,11-12,14,16-17,21-22,25-26,31H,2-4,7-8,13,15,18H2,1H3/t22-,25+,26-/m1/s1				lincs	LSM-42142;	;formula	C27H31N3O2
chebi:2722				Angularine		MCWACAVORNFEFS-HMNNQIDUSA-N	351.395	Angularine	InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,12-15,20,23H,2,5-9H2,1,3H3/b11-4-/t12-,13+,14+,15+,18+/m0/s1	C\\C=C1\\CC(=C)[C@@](C)(O)C(=O)OC[C@H]2[C@H](O)CN3CC[C@@H](OC1=O)[C@@H]23	C18H25NO6				cas	1354-37-6;	;kegg	C10279;	;knapsack	C00002080;	;formula	C18H25NO6
chebi:111334				[1-[(1,2-dimethyl-3-indolyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]-4-piperidinyl]methanol		XUPRUNUGPGVWPP-UHFFFAOYSA-N	InChI=1S/C25H29F3N2O/c1-18-22(21-8-3-4-9-23(21)29(18)2)16-30-12-10-24(17-31,11-13-30)15-19-6-5-7-20(14-19)25(26,27)28/h3-9,14,31H,10-13,15-17H2,1-2H3	CC1=C(C2=CC=CC=C2N1C)CN3CCC(CC3)(CC4=CC(=CC=C4)C(F)(F)F)CO	430.507	C25H29F3N2O				lincs	LSM-22790;	;formula	C25H29F3N2O
chebi:22599		chebi:33943		arabinose		C5H10O5	150.12990	arabino-pentose	Ara	arabinose		chebi:33916		cas	147-81-9;	;wikipedia	Arabinose;	;hmdb	HMDB29942;	;formula	C5H10O5
chebi:80644				2-Propylglutaric acid		IFNXFIJXYVEYLF-UHFFFAOYSA-N	2-PGA	CCCC(CCC(O)=O)C(O)=O	C8H14O4	174.19440	InChI=1S/C8H14O4/c1-2-3-6(8(11)12)4-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)		chebi:35692		cas	32806-62-5;	;kegg	C16658;	;formula	C8H14O4
chebi:58959				2-amino-4-hydroxy-6-methylpyrimidine		InChI=1S/C5H7N3O/c1-3-2-4(9)8-5(6)7-3/h2H,1H3,(H3,6,7,8,9)	4-Methylisocytosine	125.12860	2-amino-6-methylpyrimidin-4-ol	Mecytosine	C5H7N3O	KWXIPEYKZKIAKR-UHFFFAOYSA-N	Cc1cc(O)nc(N)n1	6-Methylisocytosine				cas	3977-29-5;	;beilstein	606739;	;reaxys	606739;	;formula	C5H7N3O;	;pmid	3377143
chebi:96713				1-[[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		InChI=1S/C29H40N4O6S/c1-19-16-33(20(2)18-34)40(36,37)27-14-13-24(12-8-11-23-9-6-7-10-23)15-25(27)38-26(19)17-32(5)29(35)30-28-21(3)31-39-22(28)4/h13-15,19-20,23,26,34H,6-7,9-11,16-18H2,1-5H3,(H,30,35)/t19-,20+,26+/m0/s1	572.718	C29H40N4O6S	DYHTZISNAWRTSH-OUDXUNEISA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@H](C)CO		chebi:35618		lincs	LSM-8092;	;formula	C29H40N4O6S
chebi:94141				N-(3-anilino-3-oxo-1-phenylprop-1-en-2-yl)benzamide		C1=CC=C(C=C1)C=C(C(=O)NC2=CC=CC=C2)NC(=O)C3=CC=CC=C3	JXJDVNZUISURMT-UHFFFAOYSA-N	InChI=1S/C22H18N2O2/c25-21(18-12-6-2-7-13-18)24-20(16-17-10-4-1-5-11-17)22(26)23-19-14-8-3-9-15-19/h1-16H,(H,23,26)(H,24,25)	C22H18N2O2	342.391		chebi:16180		lincs	LSM-4754;	;formula	C22H18N2O2
chebi:64213				cantharidin		196.19990	DHZBEENLJMYSHQ-XCVPVQRUSA-N	(3aR,4S,7R,7aS)-3a,7a-dimethylhexahydro-4,7-epoxy-2-benzofuran-1,3-dione	InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-	Kantharidin	C[C@]12[C@@H]3CC[C@@H](O3)[C@@]1(C)C(=O)OC2=O	C10H12O4	exo-1,2-cis-Dimethyl-3,6-epoxyhexahydrophthalic anhydride	Cantharidine	Cantharone	1,2-Dimethyl-3,6-epoxyperhydrophthalic anhydride				wikipedia	Cantharidin;	;cas	56-25-7;	;lincs	LSM-42705;	;kegg	C16778;	;formula	C10H12O4;	;beilstein	85302;	;pmid	22001622	21930197	22351815	21595743	21668865	20594813	22233030	22380659	22402807	21907641;	;knapsack	C00010979;	;reaxys	85302
chebi:42335				S)-2-(5(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID		S)-2-(5(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID	[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N1C(=O)c2c([H])c([H])c(N([H])C([H])([H])c3c([H])c([H])c4c([H])c([H])c5nc(n([H])c(=O)c5c4c3[H])C([H])([H])[H])c([H])c2C1([H])[H])C(=O)O[H]	(2S)-2-(5-{[(3-methyl-1-oxo-1,2-dihydrobenzo[f]quinazolin-9-yl)methyl]amino}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid	1843U89	C27H24N4O6	InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/t22-/m0/s1	BRVFNEZMTRVUGW-QFIPXVFZSA-N	500.50282		chebi:46867		cas	139987-54-5;	;pdbechem	F89;	;kegg	C11374;	;formula	C27H24N4O6
chebi:124310				1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea		InChI=1S/C25H32N4O6/c1-15-12-29(16(2)13-30)24(31)9-17-8-18(4-6-20(17)35-23(15)11-26-3)27-25(32)28-19-5-7-21-22(10-19)34-14-33-21/h4-8,10,15-16,23,26,30H,9,11-14H2,1-3H3,(H2,27,28,32)/t15-,16+,23-/m1/s1	C25H32N4O6	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CNC)[C@@H](C)CO	BRYKRAAGJVMQDR-VBURHUQHSA-N	484.546				lincs	LSM-35752;	;formula	C25H32N4O6
chebi:48402				UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronic acid		662.38930	InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t8-,10-,11-,12-,13+,14-,15+,16-,18-/m1/s1	UDP-alpha-D-GlcNAc3NAcA	GZLIMKLKXDFTJR-LTMKHLKMSA-N	uridine 5'-[3-(2,3-diacetamido-2,3-dideoxy-alpha-D-glucopyranuronosyl) dihydrogen diphosphate]	C19H28N4O18P2	CC(=O)N[C@H]1[C@H](O)[C@H](O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(O)=O		chebi:17297		formula	C19H28N4O18P2
chebi:78021				2,3,5-triphenyltetrazolium		c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1ccccc1	C19H15N4	LNOBZXNCABUBKK-UHFFFAOYSA-N	InChI=1S/C19H15N4/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18/h1-15H/q+1	2,3,5-triphenyl-2H-tetrazol-3-ium	299.34870				cas	902-00-1;	;reaxys	3912158;	;formula	C19H15N4
chebi:5379				Glechomanolide		C15H20O2	CC1=C2C\\C=C(C)\\CC\\C=C(C)\\CC2OC1=O	SLGKCOCDZZQQLY-NXAIOARDSA-N	232.319	Glechomanolide	InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,14H,4-5,8-9H2,1-3H3/b10-7+,11-6+		chebi:73011		cas	38146-68-8;	;kegg	C09466;	;knapsack	C00003292;	;formula	C15H20O2
chebi:17854		chebi:14052	chebi:41770	chebi:4014	chebi:23481		cyclohexanone		CYCLOHEXANONE	Ketocyclohexane	Ketohexamethylene	Cyclohexyl ketone	98.14300	JHIVVAPYMSGYDF-UHFFFAOYSA-N	Oxocyclohexane	Cyclohexanone	InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2	C6H10O	O=C1CCCCC1	cyclohexanone		chebi:23482		wikipedia	Cyclohexanone;	;um-bbd_compid	c0195;	;pdbechem	CYH;	;kegg	C00414;	;formula	C6H10O;	;cas	108-94-1;	;patent	US2223493	GB310055	US2223494	US2285914;	;metacyc	CYCLOHEXANONE;	;pmid	21647476	21556397	7814101	21766129	20928898;	;hmdb	HMDB03315;	;drugbank	DB02060;	;reaxys	385735
chebi:64820				3,4-dimethylbenzoate		3,4-dimethylbenzoate anion	OPVAJFQBSDUNQA-UHFFFAOYSA-M	Cc1ccc(cc1C)C([O-])=O	InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)/p-1	C9H9O2	3,4-dimethylbenzoate	149.16660		chebi:64813		hmdb	HMDB02237;	;reaxys	3904796;	;formula	C9H9O2
chebi:7193				N-Acetyl-leucyl-leucine		SQGBTKIDTKOYMS-UHFFFAOYSA-N	InChI=1S/C14H26N2O4/c1-8(2)6-11(15-10(5)17)13(18)16-12(14(19)20)7-9(3)4/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)	CC(C)CC(NC(=O)C(CC(C)C)NC(C)=O)C(O)=O	N-Acetyl-leucyl-leucine	286.368	C14H26N2O4		chebi:16670		kegg	C11333;	;formula	C14H26N2O4
chebi:119441				LSM-30890		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@H](C)C(C)C)C4=CC=CC=C4N2C)[C@H](C)CO	BIOSPGAGQAHCPR-TZTMDHJLSA-N	InChI=1S/C32H44N4O4/c1-20(2)23(5)33-32(39)34(6)17-28-21(3)16-36(22(4)18-37)31(38)30-29(25-13-9-8-12-24(25)19-40-28)26-14-10-11-15-27(26)35(30)7/h8-15,20-23,28,37H,16-19H2,1-7H3,(H,33,39)/t21-,22-,23-,28-/m1/s1	C32H44N4O4	548.717		chebi:46867		lincs	LSM-30890;	;formula	C32H44N4O4
chebi:66783				Protoxylocarpin D		[H][C@@]1(C[C@]([H])([C@@H](OC)O1)[C@]1([H])CC=C2[C@@]1(C)CC[C@@]1([H])[C@@]2(C)[C@H](O)C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)[C@@H](O)C(C)(C)O	InChI=1S/C31H48O6/c1-27(2)22-16-24(33)31(7)20-10-9-18(17-15-19(37-26(17)36-8)25(34)28(3,4)35)29(20,5)13-11-21(31)30(22,6)14-12-23(27)32/h10,12,14,17-19,21-22,24-26,33-35H,9,11,13,15-16H2,1-8H3/t17-,18-,19+,21+,22-,24+,25+,26-,29-,30+,31-/m0/s1	C31H48O6	516.70920	XCCPYESNSWQOFT-REAAIDBESA-N	(5R,7R,8R,9R,10R,13S,17S)-17-((2S,3S,5R)-5-((1R)-1,2-dihydroxy-2-methylpropyl)-2-methoxytetrahydrofuran-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-4,5,6,7,8,9,10,11,12,13,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one				formula	C31H48O6
chebi:110563				1-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C	QIMBDCVCKXPNLA-JKSBSHDWSA-N	440.536	InChI=1S/C24H32N4O4/c1-16-13-25-17(2)15-32-21-12-19(27-24(30)26-18-8-6-5-7-9-18)10-11-20(21)23(29)28(3)14-22(16)31-4/h5-12,16-17,22,25H,13-15H2,1-4H3,(H2,26,27,30)/t16-,17+,22-/m0/s1	C24H32N4O4		chebi:24995		lincs	LSM-22008;	;formula	C24H32N4O4
chebi:63244				pentalen-13-al		InChI=1S/C15H22O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,8,10,12-13H,4-5,7,9H2,1-3H3/t10-,12-,13+,15-/m1/s1	C15H22O	JWMGZDVPJPOYGL-IKVITTDRSA-N	pentalen-13-al	[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(C=O)=C2	(1R,3aR,5aS,8aR)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carbaldehyde	218.33460		chebi:51688		pmid	17017767;	;formula	C15H22O
chebi:41987				3-deoxy-3-methyl-beta-D-fructofuranose		3-DEOXY-3-METHYL-D-FRUCTOSE	InChI=1S/C7H14O5/c1-4-6(10)5(2-8)12-7(4,11)3-9/h4-6,8-11H,2-3H2,1H3/t4-,5+,6-,7+/m0/s1	C7H14O5	178.18306	DUZROZVFCQUFGS-BNHYGAARSA-N	[H]OC([H])([H])[C@@]1([H])O[C@](O[H])(C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])O[H]	3-deoxy-3-methyl-beta-D-fructofuranose				pdbechem	DFR;	;formula	C7H14O5
chebi:74169				L-alaninamide(1+)		L-alanine amide	C3H9N2O	89.11640	L-alaninamide	InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)/p+1/t2-/m0/s1	HQMLIDZJXVVKCW-REOHCLBHSA-O	C[C@H]([NH3+])C(N)=O	(2S)-1-amino-1-oxopropan-2-aminium				metacyc	CPD-11636;	;formula	C3H9N2O
chebi:83261				pyribencarb		methyl N-[[2-chloro-5-[(1E)-1-[[(6-methyl-2-pyridinyl)methoxy]imino]ethyl]phenyl]methyl]carbamate	methyl {2-chloro-5-[(1E)-1-(6-methyl-2-pyridylmethoxyimino)ethyl]benzyl}carbamate	InChI=1S/C18H20ClN3O3/c1-12-5-4-6-16(21-12)11-25-22-13(2)14-7-8-17(19)15(9-14)10-20-18(23)24-3/h4-9H,10-11H2,1-3H3,(H,20,23)/b22-13+	361.82300	COC(=O)NCc1cc(ccc1Cl)C(\\C)=N\\OCc1cccc(C)n1	CRFYLQMIDWBKRT-LPYMAVHISA-N	methyl (2-chloro-5-{(1E)-N-[(6-methylpyridin-2-yl)methoxy]ethanimidoyl}benzyl)carbamate	C18H20ClN3O3		chebi:23003	chebi:36816	chebi:87061		pesticides	pyribencarb;	;formula	C18H20ClN3O3;	;cas	799247-52-2;	;patent	NZ593632;	;reaxys	23250906;	;pmid	24674936
chebi:8717				Quinethazone		AGMMTXLNIQSRCG-UHFFFAOYSA-N	CCC1NC(=O)c2cc(c(Cl)cc2N1)S(N)(=O)=O	Quinethazone	InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)	289.740	C10H12ClN3O3S				cas	73-49-4;	;lincs	LSM-1666;	;kegg	D00461	C07342;	;formula	C10H12ClN3O3S
chebi:119742				N-[[(4R,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		604.781	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)[C@@H](C)CO	LUSCQGWIOGZNHP-AWVRMFGXSA-N	InChI=1S/C30H40N2O7S2/c1-22-19-32(23(2)21-33)41(36,37)30-17-16-25(13-9-12-24-10-5-6-11-24)18-27(30)39-28(22)20-31(3)40(34,35)29-15-8-7-14-26(29)38-4/h7-8,14-18,22-24,28,33H,5-6,10-12,19-21H2,1-4H3/t22-,23+,28-/m1/s1	C30H40N2O7S2		chebi:35358		lincs	LSM-31186;	;formula	C30H40N2O7S2
chebi:64418				austinol		458.50090	C25H30O8	C[C@@H]1OC(=O)[C@@]23C(=C)[C@@](C)(OC(=O)[C@@]12O)[C@H](O)C1=C(C)[C@]2(CC[C@@]31C)C=CC(=O)OC2(C)C	(3S,3aS,6R,7R,9S,11aR,11bS)-3a,7-dihydroxy-2',2',3,6,8,11a-hexamethyl-12-methylene-3,3a,6,7,11,11a-hexahydro-4H,6'H,10H-spiro[6,11b-methanofuro[3,4-e][3]benzoxocin-9,3'-pyran]-1,4,6'-trione	DNKFADXVMUNRRM-NYCRJNSTSA-N	InChI=1S/C25H30O8/c1-12-16-17(27)22(7)13(2)24(18(28)31-14(3)25(24,30)19(29)33-22)21(16,6)10-11-23(12)9-8-15(26)32-20(23,4)5/h8-9,14,17,27,30H,2,10-11H2,1,3-7H3/t14-,17+,21+,22+,23+,24+,25-/m0/s1				reaxys	6832416;	;formula	C25H30O8;	;pmid	21658102	18978088	21601895	22329759
chebi:101165				N-[(2S,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-4-fluoro-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide		488.565	InChI=1S/C23H31F3N2O4S/c1-16(23(32-4)14-27(3)13-18-11-20(25)7-10-22(18)26)12-28(17(2)15-29)33(30,31)21-8-5-19(24)6-9-21/h5-11,16-17,23,29H,12-15H2,1-4H3/t16-,17-,23-/m0/s1	C23H31F3N2O4S	C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@H](CN(C)CC2=C(C=CC(=C2)F)F)OC	HABLAPXLJDLSLY-QQMNAOGKSA-N		chebi:35358		lincs	LSM-12534;	;formula	C23H31F3N2O4S
chebi:116466				1-(2,7-dimethyl-3-imidazo[1,2-a]pyridinyl)-2-(phenylthio)ethanone		InChI=1S/C17H16N2OS/c1-12-8-9-19-16(10-12)18-13(2)17(19)15(20)11-21-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3	C17H16N2OS	CC1=CC2=NC(=C(N2C=C1)C(=O)CSC3=CC=CC=C3)C	296.388	CDBQPALJQSMKSD-UHFFFAOYSA-N				lincs	LSM-27920;	;formula	C17H16N2OS
chebi:70393				hyperione B, (rel)-		340.32670	C19H16O6	USTIGIXBHGGRBQ-CJNGLKHVSA-N	O=C([C@H]1CO[C@@H](C1)c1ccc2OCOc2c1)c1ccc2OCOc2c1	InChI=1S/C19H16O6/c20-19(12-2-4-15-18(6-12)25-10-23-15)13-7-16(21-8-13)11-1-3-14-17(5-11)24-9-22-14/h1-6,13,16H,7-10H2/t13-,16+/m1/s1				pmid	21043475;	;formula	C19H16O6
chebi:16714		chebi:14006	chebi:23348	chebi:3803		codeine		3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-ol	Codeine	O(3)-methylmorphine	7,8-didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6alpha-ol	Codein	(-)-Codeine	(1S,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0(1,13).0(5,17).0(7,18)]octadeca-7(18),8,10,15-tetraen-14-ol	Coducept	OROGSEYTTFOCAN-DNJOTXNNSA-N	methylmorphine	codeine	codeina	299.36420	[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45	morphine-3-methyl ether	(5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol	morphine monomethyl ether	Codicept	morphine 3-methyl ether	l-codeine	C18H21NO3	InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1	codeine anhydrous				wikipedia	Codeine;	;cas	76-57-3;	;kegg	C06174;	;gmelin	232454;	;formula	C18H21NO3;	;beilstein	5303198	5768734	94996;	;drugbank	DB00318;	;pmid	24458010	24491926	24324229	2215478	9776433	24176887	24517264	24069665	23507688	24396053;	;knapsack	C00001837;	;reaxys	94996
chebi:113955				LSM-25387		IBJZSIVAOQZUGO-UFPGJGBJSA-N	C29H38N4O5	522.637	InChI=1S/C29H38N4O5/c1-21-17-33(22(2)20-34)29(36)25-15-24(10-9-23-7-5-4-6-8-23)16-30-28(25)38-26(21)18-31(3)27(35)19-32-11-13-37-14-12-32/h4-10,15-16,21-22,26,34H,11-14,17-20H2,1-3H3/t21-,22+,26+/m1/s1	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)CN3CCOCC3)C=CC4=CC=CC=C4)[C@@H](C)CO				lincs	LSM-25387;	;formula	C29H38N4O5
chebi:61724				hept-2-enal		112.16960	3-butylacrolein	hept-2-enal	InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3	2-heptenal	C7H12O	butylacrolein	NDFKTBCGKNOHPJ-UHFFFAOYSA-N	[H]C(=O)C([H])=C([H])CCCC		chebi:51688	chebi:61870		cas	2463-63-0;	;pmid	18875127	20736172;	;reaxys	1745160;	;formula	C7H12O;	;lipid_maps_instance	LMFA06000019
chebi:30188				hydroxidooxidoaluminium		hydroxidooxidoaluminium	aluminum hydroxide oxide (Al(OH)O)	aluminum oxide hydroxide	OAlOH	aluminum hydroxide oxide	AlO(OH)	[H]O[Al]=O	AlHO2	InChI=1S/Al.H2O.O/h;1H2;/q+1;;/p-1	FAHBNUUHRFUEAI-UHFFFAOYSA-M	59.98828				cas	24623-77-6;	;gmelin	463741;	;formula	AlHO2
chebi:57808				xanthommatin(1-)		InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1	xanthommatin anion	[NH3+]C(CC(=O)c1cccc2oc3cc(=O)c4nc(cc(O)c4c3nc12)C([O-])=O)C([O-])=O	QLAHWTNCEYYDRR-UHFFFAOYSA-M	11-(3-azaniumyl-3-carboxylatopropanoyl)-1-hydroxy-5-oxo-5H-pyrido[3,2-a]phenoxazine-3-carboxylate	C20H12N3O8	422.32460		chebi:37022		formula	C20H12N3O8
chebi:28943		chebi:23070	chebi:3550	chebi:27492		N-acylsphingosine 1-phosphoethanolamine		ceramide 1-phosphoethanolamine	ceramide phosphoethanolamines	C21H42N2O6PR	2-azaniumylethyl (2S,3R,4E)-2-(hexanoylamino)-3-hydroxyoctadec-4-en-1-yl phosphate	449.54170	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(=O)OCCN)NC([*])=O	N-acylsphing-4-enine 1-phosphoethanolamines	N-acylsphing-4-enine 1-phosphoethanolamine	N-acylsphingosine 1-phosphoethanolamines	Ceramide phosphoethanolamine		chebi:73204		kegg	C06062;	;formula	C21H42N2O6PR
chebi:99544				LSM-10923		560.728	InChI=1S/C33H44N4O4/c1-22-18-37(23(2)20-38)32(39)31-30(27-16-10-11-17-28(27)36(31)4)26-15-9-8-12-24(26)21-41-29(22)19-35(3)33(40)34-25-13-6-5-7-14-25/h8-12,15-17,22-23,25,29,38H,5-7,13-14,18-21H2,1-4H3,(H,34,40)/t22-,23-,29-/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4CCCCC4)C5=CC=CC=C5N2C)[C@@H](C)CO	INXMEFHWZGRULI-BOSRLCDASA-N	C33H44N4O4		chebi:46867		lincs	LSM-10923;	;formula	C33H44N4O4
chebi:106356				(2S)-2-[(4R,5S)-8-bromo-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C15H23BrN2O4S/c1-10-8-18(11(2)9-19)23(20,21)15-5-4-12(16)6-13(15)22-14(10)7-17-3/h4-6,10-11,14,17,19H,7-9H2,1-3H3/t10-,11+,14-/m1/s1	C15H23BrN2O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CNC)[C@@H](C)CO	JDNCUSTXITVPAM-UHIISALHSA-N	407.324		chebi:35618		lincs	LSM-17716;	;formula	C15H23BrN2O4S
chebi:44678		chebi:35185	chebi:44674		alpha-D-glucosamine		MSWZFWKMSRAUBD-UKFBFLRUSA-N	2-amino-2-deoxy-alpha-D-glucopyranose	C6H13NO5	N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	179.17116	InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6+/m1/s1		chebi:47977		lincs	LSM-36429;	;pdbechem	PA1;	;formula	C6H13NO5	179.17116;	;gmelin	1653887;	;beilstein	1723617;	;pmid	25568069;	;reaxys	1723617
chebi:28563		chebi:10406	chebi:22807	chebi:41167		beta-D-mannose		InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1	BETA-D-MANNOSE	180.15588	beta-D-mannopyranose	beta-D-mannose	C6H12O6	beta-D-Mannose	OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	WQZGKKKJIJFFOK-RWOPYEJCSA-N		chebi:4208		cas	7322-31-8;	;pdbechem	BMA;	;kegg	C02209;	;gmelin	648640;	;formula	C6H12O6;	;drugbank	DB02687;	;beilstein	1680742;	;metacyc	CPD-12601;	;reaxys	1680742;	;pmid	17157281	25568069
chebi:15693		chebi:22305	chebi:13755	chebi:2561		aldose		C2H4O2(CH2O)n	90.07790	Aldose	aldoses	an aldose				wikipedia	Aldose;	;kegg	C01370;	;formula	C2H4O2(CH2O)n
chebi:114679				N-[(4-fluorophenyl)methylideneamino]-3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide		CN1C(=O)C=C(NC1=O)C(=O)NN=CC2=CC=C(C=C2)F	RSZUJISUKGMDJN-UHFFFAOYSA-N	290.250	InChI=1S/C13H11FN4O3/c1-18-11(19)6-10(16-13(18)21)12(20)17-15-7-8-2-4-9(14)5-3-8/h2-7H,1H3,(H,16,21)(H,17,20)	C13H11FN4O3		chebi:78574		lincs	LSM-26141;	;formula	C13H11FN4O3
chebi:7671				O-acetylhomoserine		4-(acetyloxy)-2-aminobutanoic acid	FCXZBWSIAGGPCB-UHFFFAOYSA-N	C6H11NO4	O-Acetylhomoserine	CC(=O)OCCC(N)C(O)=O	InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)	161.15588		chebi:47622	chebi:83925		beilstein	4130890;	;kegg	C05700;	;reaxys	1724343;	;formula	C6H11NO4
chebi:92829				5-chloro-2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole		BPPGPYJBCVXILI-UHFFFAOYSA-N	246.736	CC1=C(C2=C(N1)C=CC(=C2)Cl)C3=CCNCC3	C14H15ClN2	InChI=1S/C14H15ClN2/c1-9-14(10-4-6-16-7-5-10)12-8-11(15)2-3-13(12)17-9/h2-4,8,16-17H,5-7H2,1H3				lincs	LSM-3051;	;formula	C14H15ClN2
chebi:57691				N(6)-acyl-L-lysine zwitterion		C7H13N2O3R	N(6)-acyl-L-lysine zwitterions	[NH3+][C@@H](CCCCNC([*])=O)C([O-])=O	173.18970				formula	C7H13N2O3R
chebi:129205				N'-(2-aminophenyl)-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		FIGGLCUVZRSRTI-YFGINYGOSA-N	C43H53N5O6	InChI=1S/C43H53N5O6/c1-30-26-48(31(2)29-49)43(52)25-33-24-34(45-41(50)16-8-5-9-17-42(51)46-38-15-11-10-14-37(38)44)20-23-39(33)54-40(30)28-47(3)27-32-18-21-36(22-19-32)53-35-12-6-4-7-13-35/h4,6-7,10-15,18-24,30-31,40,49H,5,8-9,16-17,25-29,44H2,1-3H3,(H,45,50)(H,46,51)/t30-,31-,40+/m0/s1	735.912	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO		chebi:35618		lincs	LSM-40756;	;formula	C43H53N5O6
chebi:17592		chebi:12653	chebi:7399	chebi:21849	chebi:43917		N(5)-methyl-L-glutamine		ONXPDKGXOOORHB-BYPYZUCNSA-N	N-methylglutamine	N5-METHYLGLUTAMINE	160.17116	gamma-methylglutamine	N5-Methyl-L-glutamine	CNC(=O)CC[C@H](N)C(O)=O	N(delta)-methylglutamine	N(5)-methyl-L-glutamine	C6H12N2O3	(2S)-2-amino-5-(methylamino)-5-oxopentanoic acid	InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1				drugbank	DB03473;	;pdbechem	MEQ;	;kegg	C03153;	;formula	C6H12N2O3
chebi:72546				Ins-1-P-Cer(d18:0/14:0)(1-)		(2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	inositol-P-ceramide-A (C14)	inositol-P-ceramide-A (18:0/14:0)	IPC-1 (C14)	IPC-A 18:0/14:0	IPC-A (C14)	752.97650	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC	InChI=1S/C38H76NO11P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2)29-49-51(47,48)50-38-36(45)34(43)33(42)35(44)37(38)46/h30-31,33-38,40,42-46H,3-29H2,1-2H3,(H,39,41)(H,47,48)/p-1/t30-,31+,33-,34-,35+,36+,37+,38-/m0/s1	ROACDTKYUXMDDP-NEEAIHQASA-M	C38H75NO11P		chebi:64941		formula	C38H75NO11P
chebi:32312				zinc sulfate heptahydrate		287.56056	Zinc sulfate	zinc(2+) sulfate--water (1/7)	ZnSO4.7H2O	[Zn++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O	zinc sulfate (1:1) heptahydrate	O4S.Zn.7H2O	InChI=1S/H2O4S.7H2O.Zn/c1-5(2,3)4;;;;;;;;/h(H2,1,2,3,4);7*1H2;/q;;;;;;;;+2/p-2	zinc sulfate heptahydrate (1:1:7)	RZLVQBNCHSJZPX-UHFFFAOYSA-L	H14O11SZn	zinc(2+) sulfate heptahydrate				wikipedia	Zinc_Sulfate;	;cas	7446-20-0;	;kegg	D01081;	;gmelin	47216;	;formula	H14O11SZn	O4S.Zn.7H2O
chebi:81131				Curdione		C15H24O2	CC(C)[C@@H]1CC(=O)[C@@H](C)CCC=C(C)CC1=O	InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6-/t12-,13-/m0/s1	KDPFMRXIVDLQKX-ISGXEFFDSA-N	236.34990				cas	13657-68-6;	;kegg	C17493;	;formula	C15H24O2
chebi:30789		chebi:20477	chebi:1936		4-sulfobenzoic acid		4-Sulfobenzoic acid	4-sulfobenzoic acid	OC(=O)c1ccc(cc1)S(O)(=O)=O	202.18554	InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)	HO3S-C6H4-COOH	p-sulfobenzoic acid	para-sulfobenzoic acid	4-sulphobenzoic acid	HWAQOZGATRIYQG-UHFFFAOYSA-N	C7H6O5S		chebi:26825		cas	636-78-2;	;kegg	C02236;	;formula	C7H6O5S;	;gmelin	1524793;	;beilstein	2212420;	;reaxys	2212420;	;pmid	6438215	16028199	18080250
chebi:77857				cyanidin 3-O-beta-D-glucoside(1-)		C21H19O11	InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p-1/t16-,17-,18+,19-,21-/m1/s1	447.36950	RKWHWFONKJEUEF-GQUPQBGVSA-M	OC[C@H]1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)chromenium-5,7-diolate	cyanidin 3-O-beta-D-glucoside				formula	C21H19O11
chebi:66507				sinularolide B		348.43330	(1aS,4E,8E,10R,10aR,13aR,14aS)-10-hydroxy-1a-(hydroxymethyl)-5,9-dimethyl-13-methylidene-2,3,6,7,10,10a,13,13a,14,14a-decahydrooxireno[4,5]cyclotetradeca[1,2-b]furan-12(1aH)-one	InChI=1S/C20H28O5/c1-12-6-4-8-13(2)17(22)18-15(14(3)19(23)24-18)10-16-20(11-21,25-16)9-5-7-12/h7-8,15-18,21-22H,3-6,9-11H2,1-2H3/b12-7+,13-8+/t15-,16+,17-,18-,20+/m1/s1	MULWDJOXRRXULO-HUUDZGMYSA-N	[H][C@]12C[C@]3([H])C(=C)C(=O)O[C@@]3([H])[C@H](O)\\C(C)=C\\CC\\C(C)=C\\CC[C@@]1(CO)O2	C20H28O5		chebi:37581	chebi:15734	chebi:35681	chebi:32955		reaxys	10725396;	;formula	C20H28O5;	;pmid	15921403
chebi:94555				4-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)-3-ethyl-2-thiazolimine		InChI=1S/C21H24N2OS/c1-5-23-20(17-8-7-15(3)16(4)13-17)14-25-21(23)22-18-9-11-19(12-10-18)24-6-2/h7-14H,5-6H2,1-4H3	CCN1C(=CSC1=NC2=CC=C(C=C2)OCC)C3=CC(=C(C=C3)C)C	C21H24N2OS	ZXODCHCGQQFRMT-UHFFFAOYSA-N	352.495		chebi:35618		lincs	LSM-5403;	;formula	C21H24N2OS
chebi:32045				Prekinamycin		ZVCNREZZUJIBAG-UHFFFAOYSA-N	318.284	Prekinamycin	InChI=1S/C18H10N2O4/c1-7-5-9-12(11(22)6-7)14-15(16(9)20-19)18(24)13-8(17(14)23)3-2-4-10(13)21/h2-6,21-22H,1H3	Cc1cc(O)c2c3c(C(=O)c4c(O)cccc4C3=O)[c-]([N+]#N)c2c1	C18H10N2O4				cas	120796-24-9;	;kegg	C12393;	;knapsack	C00017655;	;formula	C18H10N2O4
chebi:58022				10-oxocaprate		10-oxodecanoate	9-formylpelargonate	C10H17O3	InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)/p-1	[H]C(=O)CCCCCCCCC([O-])=O	FYURGFQVSMALOD-UHFFFAOYSA-M	185.24020	9-formylnonanoate	omega-oxodecanoate	9-aldehydononanoate	omega-oxocaprate		chebi:76309	chebi:71944		kegg	C02217;	;formula	C10H17O3
chebi:59560		chebi:64242		sapropterin		241.24710	6R-BH4	sapropterina	L-erythro-tetrahydrobiopterin	InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1	(6R)-L-erythro-tetrahydrobiopterin	(-)-(6R)-2-amino-6-((1R,2S)-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4(3H)-pteridinone	[H][C@@]1(CNc2nc(N)[nH]c(=O)c2N1)[C@@H](O)[C@H](C)O	2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydoro-4(1H)-pteridinone	C9H15N5O3	sapropterinum	5,6,7,8-Tetrahydrobiopterin	R-THBP	6R-5,6,7,8-tetrahydrobiopterin	FNKQXYHWGSIFBK-RPDRRWSUSA-N	(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one	sapropterin	6R-L-5,6,7,8-tetrahydrobiopterin	tetrahydrobiopterin		chebi:15372		wikipedia	Sapropterin;	;pdbechem	H4B;	;kegg	D08505	C00272;	;formula	C9H15N5O3;	;cas	27070-47-9	17528-72-2;	;patent	US4713454	EP191335;	;metacyc	CPD-14053;	;knapsack	C00018229;	;reaxys	4699705;	;beilstein	4699705;	;hmdb	HMDB00787;	;drugbank	DB00360;	;pmid	21646032	22310224	23712020	23430527	22112818	23462988	22575621	4004257	22110560	22388642	22391997	21466737	10333495	1297822	23743404	23436109	16510994	19627172	22832064	23705856	23266371	23690520	23430545	23235653
chebi:17252		chebi:790	chebi:19173	chebi:11339	chebi:11340		17alpha-hydroxyprogesterone		hidroxiprogesterona	Pregn-4-ene-3,20-dione-17-ol	17alpha-Hydroxy-progesterone	17alpha-Hydroxy-4-pregnene-3,20-dione	17-hydroxypregn-4-ene-3,20-dione	17-Hydroxypregn-4-en-3,20-dione	17alpha-hydroxyprogesterone	17-hydroxyprogesterone	C21H30O3	hydroxyprogesterone	hydroxyprogesteronum	DBPWSSGDRRHUNT-CEGNMAFCSA-N	InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O	delta(4)-Pregnene-17alpha-ol-3,20-dione	17alpha-Hydroxyprogesterone	330.46110				wikipedia	Hydroxyprogesterone;	;cas	68-96-2;	;kegg	D08052	C01176;	;formula	C21H30O3;	;lipid_maps_instance	LMST02030161;	;beilstein	2062088;	;metacyc	17-ALPHA-HYDROXYPROGESTERONE;	;pmid	4339047	5061166	8496956	4343782	518278	4678212	17128559	6632812	17096820	5065810	9931518	5098538	72488	18573861	12915667	14999215	4678211	5571099	4628727	1167988	15863951	19390483	17066953;	;reaxys	2062088
chebi:92849				9-chloro-2-(2-furanyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine		C1=COC(=C1)C2=NN3C(=N2)C4=C(C=CC(=C4)Cl)N=C3N	C13H8ClN5O	285.689	MSJODEOZODDVGW-UHFFFAOYSA-N	InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)				lincs	LSM-3076;	;formula	C13H8ClN5O
chebi:109749				LSM-21177		COC1=C(C=C(C=C1)C2C3C(=NC4=NC(=NN24)C5=CC(=C(C(=C5)OC)OC)OC)CCCC3=O)OC	InChI=1S/C26H28N4O6/c1-32-18-10-9-14(11-19(18)33-2)23-22-16(7-6-8-17(22)31)27-26-28-25(29-30(23)26)15-12-20(34-3)24(36-5)21(13-15)35-4/h9-13,22-23H,6-8H2,1-5H3	NASQBAFZWBTLQN-UHFFFAOYSA-N	C26H28N4O6	492.525				lincs	LSM-21177;	;formula	C26H28N4O6
chebi:132332				thiazole-5-carboxamide		5-thiazolecarboxamide	GGNIKGLUPSHSBV-UHFFFAOYSA-N	128.154	thiazole-5-carboxylic acid amide	InChI=1S/C4H4N2OS/c5-4(7)3-1-6-2-8-3/h1-2H,(H2,5,7)	1,3-thiazole-5-carboxamide	S1C=NC=C1C(N)=O	C4H4N2OS		chebi:29347		cas	74411-19-1;	;patent	US2009023753;	;reaxys	112341;	;formula	C4H4N2OS
chebi:36126				cyclohexenecarboxylate		cyclohexenecarboxylates		chebi:35757		
chebi:98719				LSM-10098		ZQFGNRPCSITOFH-VHEJNBBASA-N	557.724	InChI=1S/C34H43N3O4/c1-24-20-37(25(2)22-38)33(39)30-18-12-11-17-29(30)28-16-10-9-15-27(28)23-41-32(24)21-36(5)34(40)31(35(3)4)19-26-13-7-6-8-14-26/h6-18,24-25,31-32,38H,19-23H2,1-5H3/t24-,25-,31+,32+/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H](CC4=CC=CC=C4)N(C)C)[C@@H](C)CO	C34H43N3O4				lincs	LSM-10098;	;formula	C34H43N3O4
chebi:62277				9-O-acetyl-N-glycoloyl-alpha-neuraminosyl-(2->6)-N-acetyl-D-galactosamine		9-O-acetyl-3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-2-acetamido-2-deoxy-D-galactopyranose	alpha-Neu9Ac5Gc-(2->6)-GalNAc	2-acetamido-2-deoxy-6-O-[9-O-acetyl-3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl]-D-galactopyranose	9-O-acetyl-N-glycoloyl-alpha-neuraminosyl-(2->6)-N-acetylglucosamine	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O	ISLDYJVZWMMZFX-JKSNITKSSA-N	570.49850	C21H34N2O16	InChI=1S/C21H34N2O16/c1-7(25)22-14-17(32)16(31)11(38-19(14)33)6-37-21(20(34)35)3-9(27)13(23-12(29)4-24)18(39-21)15(30)10(28)5-36-8(2)26/h9-11,13-19,24,27-28,30-33H,3-6H2,1-2H3,(H,22,25)(H,23,29)(H,34,35)/t9-,10+,11+,13+,14+,15+,16-,17+,18+,19+,21+/m0/s1				pmid	18669916;	;formula	C21H34N2O16
chebi:122961				2-[(1S,3S,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		InChI=1S/C29H30FN3O6/c1-37-24-9-5-2-6-17(24)15-31-27(35)14-19-13-21-20-12-18(10-11-25(20)39-28(21)26(16-34)38-19)32-29(36)33-23-8-4-3-7-22(23)30/h2-12,19,21,26,28,34H,13-16H2,1H3,(H,31,35)(H2,32,33,36)/t19-,21+,26-,28-/m0/s1	COC1=CC=CC=C1CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	QPCDPRLGXJQWSH-HCJMUSFBSA-N	C29H30FN3O6	535.565				lincs	LSM-34404;	;formula	C29H30FN3O6
chebi:32991				uranium(5+)		InChI=1S/U/q+5	uranium(V) cation	U(5+)	238.02890	uranium(5+) ion	U	uranium(5+)	[U+5]	APPUVMLQTFWVKR-UHFFFAOYSA-N		chebi:33500		gmelin	17735;	;formula	U
chebi:34892				nocodazole		nocodazol	R-17934	COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1cccs1	R17,934	methyl [5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl]carbamate	methyl (5-(2-thienylcarbonyl))-1H-benzimidazole-2-ylcarbamate	C14H11N3O3S	methyl N-(5-thenoyl-2-benzimidazolyl)carbamate	oncodazole	KYRVNWMVYQXFEU-UHFFFAOYSA-N	N-(5-(2-thienoyl)-2-benzimidazolyl)carbamic acid methyl ester	nocodazolum	nocodazole	InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)	301.32000	N-(5-(2-thenoyl)-2-benzimidazolyl)carbamic acid methyl ester	R 17934	(5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl)-carbamic acid methyl ester		chebi:23003	chebi:76224		wikipedia	Nocodazole;	;beilstein	1085978;	;pdbechem	NZO;	;kegg	D05197	C13719;	;formula	C14H11N3O3S;	;cas	31430-18-9;	;drugbank	DB08313;	;pmid	518692	22002881	20399776	7284368	6384770	7344613	7199049	23869451	11679255;	;lincs	LSM-2260;	;reaxys	1085978
chebi:7565				nifedipine		nifedipino	InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3	4-(2'-Nitrophenyl)-2,6-dimethyl-1,4-dihydropyridin-3,5-dicarbonsaeuredimethylester	Nifedipres	Adapine	C17H18N2O6	Adalat	Nifecard	Procardia	Nifecor	nifedipinum	346.33460	Nifedipine	Coracten	dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate	nifedipine	COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OC	HYIMSNHJOBLJNT-UHFFFAOYSA-N				wikipedia	Nifedipine;	;beilstein	497773;	;lincs	LSM-4176;	;kegg	D00437	C07266;	;formula	C17H18N2O6;	;cas	21829-25-4;	;drugbank	DB01115
chebi:101316				3-chloro-N-[(2R,3R)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide		C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC	JTCZGLOUSBJUER-JLHGSKIFSA-N	C22H30Cl2N2O6S2	InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-7-5-6-19(24)12-21)22(32-4)14-25(3)33(28,29)20-10-8-18(23)9-11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17+,22+/m1/s1	553.522		chebi:35358		lincs	LSM-12682;	;formula	C22H30Cl2N2O6S2
chebi:17661		chebi:5217	chebi:21156	chebi:13330		GDP-6-deoxy-alpha-D-mannose		589.34192	GDP-D-rhamnose	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O	GDP-6-deoxy-D-mannose	LQEBEXMHBLQMDB-GDJBGNAASA-N	guanosine 5'-[3-(6-deoxy-alpha-D-mannopyranosyl) dihydrogen diphosphate]	C16H25N5O15P2	InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1				pdbechem	GDR;	;kegg	C03117;	;formula	C16H25N5O15P2
chebi:77895				9(R)-HODE(1-)		9R-hydroxy(10E,12Z)-octadecadienoate	295.43750	C18H31O3	InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+/t17-/m0/s1	(9R)-hydroxy(10E,12Z)-octadecadienoate(1-)	CCCCC\\C=C/C=C/[C@H](O)CCCCCCCC([O-])=O	NPDSHTNEKLQQIJ-WXUVIADPSA-M	(9R,10E,12Z)-9-hydroxyoctadeca-10,12-dienoate		chebi:76567	chebi:59835	chebi:131861	chebi:131860		pmid	8424677;	;formula	C18H31O3
chebi:130822				N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylmethanesulfonamide		C18H28N2O4S	CCC(=O)N1[C@H]([C@H]([C@@H]1CO)C2=CC=CC=C2)CN(C(C)C)S(=O)(=O)C	XIPGPWYGMVQVNH-XYJFISCASA-N	InChI=1S/C18H28N2O4S/c1-5-17(22)20-15(11-19(13(2)3)25(4,23)24)18(16(20)12-21)14-9-7-6-8-10-14/h6-10,13,15-16,18,21H,5,11-12H2,1-4H3/t15-,16-,18+/m0/s1	368.493				lincs	LSM-42371;	;formula	C18H28N2O4S
chebi:118838				2-[(2R,3R,6R)-3-(ethylsulfonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-fluorophenyl)methyl]acetamide		CCS(=O)(=O)N[C@@H]1C=C[C@H](O[C@H]1CO)CC(=O)NCC2=CC=C(C=C2)F	UJYSKGJHSGHRSS-XHSDSOJGSA-N	InChI=1S/C17H23FN2O5S/c1-2-26(23,24)20-15-8-7-14(25-16(15)11-21)9-17(22)19-10-12-3-5-13(18)6-4-12/h3-8,14-16,20-21H,2,9-11H2,1H3,(H,19,22)/t14-,15+,16-/m0/s1	386.440	C17H23FN2O5S				lincs	LSM-30287;	;formula	C17H23FN2O5S
chebi:91348				6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)-4-pyrimidinyl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one		470.454	InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)	CC1(C(=O)NC2=C(O1)C=CC(=N2)NC3=NC(=NC=C3F)NC4=CC(=C(C(=C4)OC)OC)OC)C	C22H23FN6O5	NHHQJBCNYHBUSI-UHFFFAOYSA-N		chebi:51683		lincs	LSM-1040;	;formula	C22H23FN6O5
chebi:5556				guanadrel sulfate		Anarel	1-(1,4-dioxaspiro[4.5]dec-2-ylmethyl)guanidine sulfate	CL 1388R	524.63200	bis{amino[(1,4-dioxaspiro[4.5]dec-2-ylmethyl)amino]methaniminium} sulfate	InChI=1S/2C10H19N3O2.H2O4S/c2*11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10;1-5(2,3)4/h2*8H,1-7H2,(H4,11,12,13);(H2,1,2,3,4)	OS(O)(=O)=O.NC(=N)NCC1COC2(CCCCC2)O1.NC(=N)NCC1COC2(CCCCC2)O1	U-28,288D	C20H40N6O8S	RTEVGQJRTFFMLL-UHFFFAOYSA-N	U 28288D	Hylorel	CL-1388R				kegg	D00607;	;hmdb	HMDB14371;	;formula	C20H40N6O8S;	;cas	22195-34-2;	;drugbank	DB00226;	;pmid	4984037	6351026	4984036	2000792	6762533	6621504;	;reaxys	13410559
chebi:103653				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		ZTXXWNNQGVNFQF-IECBHUPTSA-N	InChI=1S/C27H36N4O5/c1-6-9-25(32)29-20-11-12-23-21(14-20)26(33)30(4)16-24(35-5)18(2)15-31(19(3)17-36-23)27(34)22-10-7-8-13-28-22/h7-8,10-14,18-19,24H,6,9,15-17H2,1-5H3,(H,29,32)/t18-,19-,24+/m1/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=N3)C	496.600	C27H36N4O5		chebi:24995		lincs	LSM-14997;	;formula	C27H36N4O5
chebi:80935				Plocamene C		BUKVVQOGNPNDJN-YEBTWRFZSA-N	InChI=1S/C10H14BrCl3/c1-9(11)6-10(2,14)8(13)5-7(9)3-4-12/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8+,9-,10-/m1/s1	320.48100	C10H14BrCl3	C[C@@]1(Cl)C[C@@](C)(Br)[C@@H](C[C@@H]1Cl)\\C=C\\Cl				cas	57566-88-8;	;kegg	C17109;	;knapsack	C00010463;	;formula	C10H14BrCl3
chebi:59489				3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid 5-phosphate		Kdo5P	[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1OP(O)(O)=O)C(O)=O)[C@H](O)CO	C8H15O11P	3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulosonic acid	318.17190	3-deoxy-5-O-phosphono-alpha-D-manno-oct-2-ulopyranosonic acid	NALGOKZMFWIXAS-HXUQBWEZSA-N	InChI=1S/C8H15O11P/c9-2-4(11)5-6(19-20(15,16)17)3(10)1-8(14,18-5)7(12)13/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/t3-,4-,5-,6-,8-/m1/s1				pmid	9044290;	;formula	C8H15O11P
chebi:122361				2-[(2R,5S,6R)-5-[[(cyclopentylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N,N-dimethylacetamide		InChI=1S/C16H29N3O4/c1-19(2)15(21)9-12-7-8-13(14(10-20)23-12)18-16(22)17-11-5-3-4-6-11/h11-14,20H,3-10H2,1-2H3,(H2,17,18,22)/t12-,13+,14+/m1/s1	MHCXBMBZURQYRG-RDBSUJKOSA-N	327.420	CN(C)C(=O)C[C@H]1CC[C@@H]([C@@H](O1)CO)NC(=O)NC2CCCC2	C16H29N3O4				lincs	LSM-33804;	;formula	C16H29N3O4
chebi:96684				N-[[(4R,5S)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		C28H38N2O7S2	PIKMQEDGBFJLCE-LGVUCKNBSA-N	InChI=1S/C28H38N2O7S2/c1-20-17-30(21(2)19-31)39(34,35)28-14-13-23(22-9-6-5-7-10-22)15-26(28)37-27(20)18-29(3)38(32,33)25-12-8-11-24(16-25)36-4/h8-9,11-16,20-21,27,31H,5-7,10,17-19H2,1-4H3/t20-,21-,27-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)[C@H](C)CO	578.744		chebi:35358		lincs	LSM-8063;	;formula	C28H38N2O7S2
chebi:96900				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester		509.598	C27H35N5O5	WIMCLPXWPPGBKL-OHUGHZGNSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)[C@@H](C)CO	InChI=1S/C27H35N5O5/c1-19-15-31(20(2)17-33)26(34)12-7-13-32-22(14-28-29-32)18-36-25(19)16-30(3)27(35)37-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,14,19-20,25,33H,7,12-13,15-18H2,1-3H3/t19-,20+,25-/m1/s1		chebi:24995		lincs	LSM-8279;	;formula	C27H35N5O5
chebi:94201				LSM-4821		CN(CCOC1=C(C=C(C=C1OC)C=CC(=O)N2CCC=CC2=O)OC)CCOC3=C(C=C(C=C3OC)C=CC(=O)N4CCC=CC4=O)OC	689.753	RTMCABLCJUSQFP-UHFFFAOYSA-N	C37H43N3O10	InChI=1S/C37H43N3O10/c1-38(18-20-49-36-28(45-2)22-26(23-29(36)46-3)12-14-34(43)39-16-8-6-10-32(39)41)19-21-50-37-30(47-4)24-27(25-31(37)48-5)13-15-35(44)40-17-9-7-11-33(40)42/h6-7,10-15,22-25H,8-9,16-21H2,1-5H3				lincs	LSM-4821;	;formula	C37H43N3O10
chebi:106063				LSM-17424		COC1=CC(=CC=C1)OCC2=NN3C=NC4=C(C3=N2)C=NN4C5=CC=CC=C5	JCHUBYMCQWSHHT-UHFFFAOYSA-N	372.381	InChI=1S/C20H16N6O2/c1-27-15-8-5-9-16(10-15)28-12-18-23-20-17-11-22-26(14-6-3-2-4-7-14)19(17)21-13-25(20)24-18/h2-11,13H,12H2,1H3	C20H16N6O2				lincs	LSM-17424;	;formula	C20H16N6O2
chebi:112853				2-methyl-4-(trifluoromethyl)-5-thiazolecarbothioic acid S-(4-methylphenyl) ester		C13H10F3NOS2	InChI=1S/C13H10F3NOS2/c1-7-3-5-9(6-4-7)20-12(18)10-11(13(14,15)16)17-8(2)19-10/h3-6H,1-2H3	YSFAXDHDPRZXTB-UHFFFAOYSA-N	CC1=CC=C(C=C1)SC(=O)C2=C(N=C(S2)C)C(F)(F)F	317.352		chebi:33859		lincs	LSM-24263;	;formula	C13H10F3NOS2
chebi:130365				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-methoxybenzenesulfonamide		C30H37N3O9S2	647.763	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO	LPGYQMOCGVTLEG-UMQWNRPGSA-N	InChI=1S/C30H37N3O9S2/c1-20-17-33(21(2)19-34)30(35)26-7-6-8-27(31-43(36,37)24-13-9-22(40-4)10-14-24)29(26)42-28(20)18-32(3)44(38,39)25-15-11-23(41-5)12-16-25/h6-16,20-21,28,31,34H,17-19H2,1-5H3/t20-,21-,28-/m1/s1		chebi:35358		lincs	LSM-41914;	;formula	C30H37N3O9S2
chebi:27912		chebi:18955	chebi:556		(1->6)-alpha-D-mannan		1,6-alpha-D-Mannosyloligosaccharide	(1->6)-alpha-mannan	S. cerevisiae mnn 2 mutant mannan (fraction A5)	1,6-Mannan	(C6H10O5)n	(1->6)-alpha-D-mannopyranan				kegg	C01654	G10509;	;pmid	8898075;	;formula	(C6H10O5)n
chebi:58324				N(1)-acetylspermidinium(2+)		N(1)-acetylspermidinium dication	N(1)-acetylspermidine	N(1)-acetylspermidinium	C9H23N3O	CC(=O)NCCC[NH2+]CCCC[NH3+]	MQTAVJHICJWXBR-UHFFFAOYSA-P	N-(3-acetamidopropyl)butane-1,4-diaminium	189.29840	InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2				formula	C9H23N3O
chebi:115224				N-[(4R,7R,8R)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C28H36FN3O5/c1-6-9-26(33)30-20-12-13-24-22(14-20)27(34)31(4)16-25(36-5)18(2)15-32(19(3)17-37-24)28(35)21-10-7-8-11-23(21)29/h7-8,10-14,18-19,25H,6,9,15-17H2,1-5H3,(H,30,33)/t18-,19-,25+/m1/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C	C28H36FN3O5	513.602	CNOFTFCPQVHJBJ-RRQZXNHTSA-N		chebi:24995		lincs	LSM-26682;	;formula	C28H36FN3O5
chebi:34047				1,2-dihydrostilbene		(2-Phenylethyl)benzene	InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2	C(Cc1ccccc1)c1ccccc1	C14H14	1,2-Dihydrostilbene	diphenylethane	182.26096	Dibenzyl	Bibenzyl	1,1'-ethane-1,2-diyldibenzene	sym-Diphenylethane	QWUWMCYKGHVNAV-UHFFFAOYSA-N	1,2-Diphenylethane				wikipedia	Bibenzyl;	;cas	103-29-7;	;kegg	C14685;	;formula	C14H14;	;lipid_maps_instance	LMPK13090043;	;beilstein	508068;	;pmid	23724644;	;reaxys	508068
chebi:9386				Tabernanthine		C20H26N2O	InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-16(6-7-22(11-12)20(13)17)15-5-4-14(23-2)10-18(15)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17-,20-/m0/s1	310.434	CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCc1c3[nH]c2cc(OC)ccc12	Tabernanthine	UCIDWKVIQZIKEK-NXWOVTFFSA-N				cas	83-94-3;	;kegg	C09274;	;knapsack	C00001772;	;formula	C20H26N2O
chebi:88026				archaeal dolichyl 3-O-(2,3-diacetamido-2,3-dideoxy- beta-D-glucuronsyl)-N-acetyl- alpha-D-glucosaminyl phosphate(2-)		an archaeal dolichyl 3-O-(2,3-diacetamido-2,3-dideoxy- beta-D-glucuronsyl)-N-acetyl- alpha-D-glucosaminyl phosphate	(C5H8)n.C38H64N3O15P	0.0				pmid	23624439;	;formula	(C5H8)n.C38H64N3O15P
chebi:111360				3-[(4,8-dimethyl-2-quinolinyl)thio]propanoic acid		UKJHYMDKFLEBCX-UHFFFAOYSA-N	CC1=CC=CC2=C1N=C(C=C2C)SCCC(=O)O	C14H15NO2S	261.341	InChI=1S/C14H15NO2S/c1-9-4-3-5-11-10(2)8-12(15-14(9)11)18-7-6-13(16)17/h3-5,8H,6-7H2,1-2H3,(H,16,17)				lincs	LSM-22816;	;formula	C14H15NO2S
chebi:91756				(4S)-4-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid [(3R)-1-azabicyclo[2.2.2]octan-3-yl] ester		362.466	IGCKSKSSHBPKHO-LGTSYYJHSA-N	C1CN2CCC1[C@H](C2)OC(=O)C3[C@H](C4=CC=CC=C4CN3)C5=CC=CC=C5	C23H26N2O2	InChI=1S/C23H26N2O2/c26-23(27-20-15-25-12-10-16(20)11-13-25)22-21(17-6-2-1-3-7-17)19-9-5-4-8-18(19)14-24-22/h1-9,16,20-22,24H,10-15H2/t20-,21-,22?/m0/s1				lincs	LSM-1637;	;formula	C23H26N2O2
chebi:90888				aurachin C		C25H33NO2	aurachin-C	aurachin C	FIHXCHBEHLCXEG-YEFHWUCQSA-N	C1=CC2=C(C=C1)N(C(=C(C2=O)C/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)C)O	InChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26(28)24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16,28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+	379.536	1-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]quinolin-4(1H)-one				pmid	22907798	8119908	7827023	3106289	9880809	25130733	18989924	23103448	25209961;	;formula	C25H33NO2;	;cas	108354-14-9;	;reaxys	19334109;	;knapsack	C00017847;	;metacyc	CPD-7733
chebi:105764				2-[5-(1-pyrrolidinylsulfonyl)-2-thiophenyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide		C18H23N3O5S3	YJJPYTKHCZZEEE-UHFFFAOYSA-N	InChI=1S/C18H23N3O5S3/c19-28(23,24)16-6-3-14(4-7-16)9-10-20-17(22)13-15-5-8-18(27-15)29(25,26)21-11-1-2-12-21/h3-8H,1-2,9-13H2,(H,20,22)(H2,19,23,24)	457.591	C1CCN(C1)S(=O)(=O)C2=CC=C(S2)CC(=O)NCCC3=CC=C(C=C3)S(=O)(=O)N		chebi:35358		lincs	LSM-17126;	;formula	C18H23N3O5S3
chebi:81214				Kikkanol F		DXLKOOQBJKRNLJ-INYXVGHSSA-N	C15H26O3	InChI=1S/C15H26O3/c1-10(2)13-8-7-12(9-16)6-4-5-11(3)14(17)15(13)18/h6,10,13-18H,3-5,7-9H2,1-2H3/b12-6-/t13-,14+,15+/m0/s1	254.36510	CC(C)[C@@H]1CC\\C(CO)=C\\CCC(=C)[C@@H](O)[C@@H]1O				kegg	C17608;	;formula	C15H26O3
chebi:93898				1-[(2-methoxyphenyl)methyl]-5-oxo-3-pyrrolidinecarboxylic acid		249.263	InChI=1S/C13H15NO4/c1-18-11-5-3-2-4-9(11)7-14-8-10(13(16)17)6-12(14)15/h2-5,10H,6-8H2,1H3,(H,16,17)	C13H15NO4	COC1=CC=CC=C1CN2CC(CC2=O)C(=O)O	HUZIUKRMHVQZMF-UHFFFAOYSA-N		chebi:25801		lincs	LSM-4475;	;formula	C13H15NO4
chebi:86568				5-acetylamido-2-chloroaniline		N-(3-amino-4-chloro-phenyl)ethanamide	C8H9ClN2O	N-(3-amino-4-chloro-phenyl)acetamide	184.62300	InChI=1S/C8H9ClN2O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)	3-amino-4-chloroacetanilide	CC(=O)Nc1ccc(Cl)c(N)c1	MIIPQGGYCFVDAI-UHFFFAOYSA-N		chebi:13248	chebi:22160		cas	51867-83-5;	;reaxys	2967590;	;formula	C8H9ClN2O
chebi:111292				4-(1H-benzimidazol-2-ylthio)butanoic acid [2-oxo-2-(4-phenoxyanilino)ethyl] ester		InChI=1S/C25H23N3O4S/c29-23(26-18-12-14-20(15-13-18)32-19-7-2-1-3-8-19)17-31-24(30)11-6-16-33-25-27-21-9-4-5-10-22(21)28-25/h1-5,7-10,12-15H,6,11,16-17H2,(H,26,29)(H,27,28)	461.535	C25H23N3O4S	BVCQNERUSOKMJK-UHFFFAOYSA-N	C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)COC(=O)CCCSC3=NC4=CC=CC=C4N3		chebi:35618		lincs	LSM-22748;	;formula	C25H23N3O4S
chebi:93864				5-O-(4,4-diphenylpiperidin-1-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate		C36H39N3O6	CCCN1C(=C(C(C(=C1C)C(=O)ON2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC)C	609.713	InChI=1S/C36H39N3O6/c1-5-21-38-25(2)31(34(40)44-4)33(27-13-12-18-30(24-27)39(42)43)32(26(38)3)35(41)45-37-22-19-36(20-23-37,28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-18,24,33H,5,19-23H2,1-4H3	SLTFTBXXKKDMPA-UHFFFAOYSA-N				lincs	LSM-4436;	;formula	C36H39N3O6
chebi:81759				diclomezine		Monguard	C11H8Cl2N2O	6-(3,5-dichloro-4-methylphenyl)pyridazin-3(2H)-one	diclomezine	6-(3,5-dichloro-4-methylphenyl)-3(2H)-pyridazinone	6-(3,5-dichloro-4-methylphenyl)-3-pyridazone	255.10000	6-(3,5-dichloro-p-tolyl)pyridazin-3(2H)-one	InChI=1S/C11H8Cl2N2O/c1-6-8(12)4-7(5-9(6)13)10-2-3-11(16)15-14-10/h2-5H,1H3,(H,15,16)	Cc1c(Cl)cc(cc1Cl)-c1ccc(=O)[nH]n1	UWQMKVBQKFHLCE-UHFFFAOYSA-N		chebi:23697		pesticides	diclomezine;	;kegg	C18458;	;formula	C11H8Cl2N2O;	;cas	62865-36-5;	;pmid	21589541;	;reaxys	884391
chebi:60229				Ac-Asp-N(6)-(chloroacetyl)-KATIGFEVQEE		InChI=1S/C63H95ClN14O25/c1-8-31(4)51(77-62(101)52(33(6)79)78-53(92)32(5)68-54(93)36(16-12-13-25-66-44(82)28-64)71-59(98)42(27-49(90)91)69-34(7)80)60(99)67-29-45(83)70-41(26-35-14-10-9-11-15-35)58(97)73-39(19-23-47(86)87)57(96)76-50(30(2)3)61(100)74-37(17-21-43(65)81)55(94)72-38(18-22-46(84)85)56(95)75-40(63(102)103)20-24-48(88)89/h9-11,14-15,30-33,36-42,50-52,79H,8,12-13,16-29H2,1-7H3,(H2,65,81)(H,66,82)(H,67,99)(H,68,93)(H,69,80)(H,70,83)(H,71,98)(H,72,94)(H,73,97)(H,74,100)(H,75,95)(H,76,96)(H,77,101)(H,78,92)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,102,103)/t31-,32-,33+,36-,37-,38-,39-,40-,41-,42-,50-,51-,52-/m0/s1	1483.96000	Ac-Asp-N(6)-(chloroacetyl)-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	N-acetyl-L-alpha-aspartyl-N(6)-(chloroacetyl)-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid	C63H95ClN14O25	N-ethanoyl-L-alpha-aspartyl-N(6)-(chloroacetyl)-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid	GCJUPWXYBKQRJZ-JONZXZGTSA-N	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCl)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O		chebi:15841	chebi:46895		pmid	11509645;	;formula	C63H95ClN14O25
chebi:125479				(2S)-2-methylbutanoic acid [(1S,7S,8S,8aR)-8-[2-[(2R,4S)-4-hydroxy-2-oxanyl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester		PCRLJXQATRCBPW-SOWWUCBVSA-N	CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CCO3)O	376.530	InChI=1S/C23H36O4/c1-4-15(2)23(25)27-21-7-5-6-17-9-8-16(3)20(22(17)21)11-10-19-14-18(24)12-13-26-19/h6,8-9,15-16,18-22,24H,4-5,7,10-14H2,1-3H3/t15-,16-,18-,19+,20-,21-,22-/m0/s1	C23H36O4		chebi:35748		lincs	LSM-36977;	;formula	C23H36O4
chebi:125100				(4-fluorophenyl)-[(1S,5R)-7-[4-(2-fluorophenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone		C24H20F2N2O	C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)C5=CC=CC=C5F	KLMTVAJXWDWQDN-AIZNXBIQSA-N	InChI=1S/C24H20F2N2O/c25-18-11-9-17(10-12-18)24(29)28-13-21-23(22(14-28)27-21)16-7-5-15(6-8-16)19-3-1-2-4-20(19)26/h1-12,21-23,27H,13-14H2/t21-,22+,23?	390.426				lincs	LSM-36562;	;formula	C24H20F2N2O
chebi:53490				N-formyl-L-methionyl-L-leucyl-L-phenylalanine		[H]C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O	C21H31N3O5S	437.55300	fMLP	InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1	PRQROPMIIGLWRP-BZSNNMDCSA-N	F-Met-leu-phe	fMetLeuPhe	N-Formyl-methionyl-leucyl-phenylalanine	N-Formyl-Met-Leu-Phe	N-Formylmethionine leucyl-phenylalanine	fMLF	N-Formyl-L-methionyl-L-leucyl-L-phenylalanine	N-formyl-L-methionyl-L-leucyl-L-phenylalanine		chebi:47923		beilstein	8023425	2315783;	;cas	59880-97-6;	;kegg	C11596;	;formula	C21H31N3O5S
chebi:91647				5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-2-oxolanecarboxamide		308.294	CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O	JADDQZYHOWSFJD-UHFFFAOYSA-N	C12H16N6O4	InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)		chebi:26394		lincs	LSM-1481;	;formula	C12H16N6O4
chebi:87365				propyl hexanoate		caproic acid propyl ester	n-propyl hexanoaten	C9H18O2	InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3	158.23800	CCCCCC(=O)OCCC	HTUIWRWYYVBCFT-UHFFFAOYSA-N	propyl hexanoate	propyl caproate	hexanoic acid propyl ester	caproyl acid propyl ester		chebi:87656		cas	626-77-7;	;reaxys	1752238;	;formula	C9H18O2
chebi:131168				N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-2-methyl-3-pyrazolyl)-2-thiophenecarboxamide		427.325	CN1C(=C(C=N1)Cl)C2=C(SC(=C2)C(=O)N[C@@H](CC3=CC(=CC=C3)F)CN)Cl	InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1	AFJRDFWMXUECEW-LBPRGKRZSA-N	C18H17Cl2FN4OS				lincs	LSM-42768;	;formula	C18H17Cl2FN4OS
chebi:39232				emamectin B1b		[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(O2)O[C@]([H])(C(C)C)[C@@H](C)C=C1)[C@]34O	C48H73NO13	DXIOOXFZLKCVHK-UTAOKEBVSA-N	872.09216	(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-6'-isopropyl-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-alpha-L-arabino-hexopyranosyl]-alpha-L-arabino-hexopyranoside	InChI=1S/C48H73NO13/c1-25(2)42-28(5)17-18-47(62-42)23-34-20-33(61-47)16-15-27(4)43(26(3)13-12-14-32-24-55-45-41(50)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-11)44(31(8)57-39)60-38-21-36(53-10)40(49-9)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,16,20-24H2,1-11H3/b13-12+,27-15+,32-14+/t26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,47+,48+/m0/s1	(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-6'-(propan-2-yl)-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-alpha-L-arabino-hexopyranosyl]-alpha-L-arabino-hexopyranoside		chebi:50346		formula	C48H73NO13
chebi:81657				5-Methylmaleylacetate		MMXCAAVDMQKUFL-IHWYPQMZSA-N	172.13540	CC(C(O)=O)C(=O)\\C=C/C(O)=O	InChI=1S/C7H8O5/c1-4(7(11)12)5(8)2-3-6(9)10/h2-4H,1H3,(H,9,10)(H,11,12)/b3-2-	C7H8O5		chebi:25754		kegg	C18306;	;formula	C7H8O5
chebi:60762				5-chlorouracil		ZFTBZKVVGZNMJR-UHFFFAOYSA-N	C4H3ClN2O2	Clc1c[nH]c(=O)[nH]c1=O	146.53200	5-chloropyrimidine-2,4(1H,3H)-dione	InChI=1S/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)				cas	1820-81-1;	;pmid	3950402	3007759	10513989;	;formula	C4H3ClN2O2;	;reaxys	127173
chebi:3213		chebi:239281		bumetanide		3-butylamino-4-phenoxy-5-sulfamoylbenzoic acid	InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)	CCCCNc1cc(cc(c1Oc1ccccc1)S(N)(=O)=O)C(O)=O	3-butylamino-4-(phenoxy)-5-sulfamoylbenzoic acid	C17H20N2O5S	bumetanide	364.41600	3-butylamino-4-phenoxy-5-sulfamoyl-benzoic acid	bumetanidum	3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid	MAEIEVLCKWDQJH-UHFFFAOYSA-N	3-(aminosulfonyl)-5-(butylamino)-4-phenoxybenzoic acid	bumetanida		chebi:35358	chebi:33709	chebi:22723		wikipedia	Bumetanide;	;cas	28395-03-1;	;lincs	LSM-2848;	;kegg	D00247;	;hmdb	HMDB15024;	;formula	364.41600	C17H20N2O5S;	;patent	DE1964503	DE1964504	US3806534;	;beilstein	2185351;	;drugbank	DB00887;	;pmid	18374572	19454284	3989818;	;reaxys	2185351
chebi:107399				1-(2-hydroxyphenyl)-2-(2H-tetrazol-5-yl)ethanone		C1=CC=C(C(=C1)C(=O)CC2=NNN=N2)O	InChI=1S/C9H8N4O2/c14-7-4-2-1-3-6(7)8(15)5-9-10-12-13-11-9/h1-4,14H,5H2,(H,10,11,12,13)	204.186	C9H8N4O2	HISCKGVWGVRJTC-UHFFFAOYSA-N		chebi:76224		lincs	LSM-18753;	;formula	C9H8N4O2
chebi:94257				N2-methyl-5-nitro-N4-phenylpyrimidine-2,4,6-triamine		260.252	CNC1=NC(=C(C(=N1)NC2=CC=CC=C2)[N+](=O)[O-])N	FOJIGPFBFSLRGR-UHFFFAOYSA-N	C11H12N6O2	InChI=1S/C11H12N6O2/c1-13-11-15-9(12)8(17(18)19)10(16-11)14-7-5-3-2-4-6-7/h2-6H,1H3,(H4,12,13,14,15,16)				lincs	LSM-4880;	;formula	C11H12N6O2
chebi:91005				5-[(E)-caffeoyl]shikimate(1-)		335.286	C1(=CC=C(C(=C1)O)O)/C=C/C(O[C@H]2[C@@H]([C@@H](C=C(C2)C(=O)[O-])O)O)=O	QMPHZIPNNJOWQI-GDDAOPKQSA-M	trans-5-O-caffeoyl-shikimate	5-O-caffeoylshikimate	(3R,4R,5R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylate	InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/p-1/b4-2+/t12-,13-,15-/m1/s1	C16H15O8	5-caffeoylshikimate		chebi:36059	chebi:36126		pmid	23950498;	;formula	C16H15O8;	;metacyc	CAFFEOYLSHIKIMATE
chebi:35011				Thiobencarb		QHTQREMOGMZHJV-UHFFFAOYSA-N	S-4-Chlorobenzyl diethylthiocarbamate	C12H16ClNOS	InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3	CCN(CC)C(=O)SCc1ccc(Cl)cc1	257.781	Thiobencarb	Benthiocarb				cas	28249-77-6;	;kegg	C14428;	;formula	C12H16ClNOS
chebi:125942				[(1S)-2-[(4-fluorophenyl)methyl]-7-methoxy-1'-(2-pyridinylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		472.555	InChI=1S/C28H29FN4O2/c1-35-22-9-10-23-24(12-22)31-27-25(15-34)33(13-19-5-7-20(29)8-6-19)18-28(26(23)27)16-32(17-28)14-21-4-2-3-11-30-21/h2-12,25,31,34H,13-18H2,1H3/t25-/m1/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)CC5=CC=CC=N5)CC6=CC=C(C=C6)F)CO	JXCOUSRHXUUARO-RUZDIDTESA-N	C28H29FN4O2				lincs	LSM-37509;	;formula	C28H29FN4O2
chebi:70574				7-dehydroabietanone		CC(C)c1ccc2c(c1)C(=O)C[C@H]1C(C)(C)CCC[C@]21C	C20H28O	ISHVJVXYPLFKAL-AZUAARDMSA-N	284.43570	abieta-8,11,13-trien-7-one	InChI=1S/C20H28O/c1-13(2)14-7-8-16-15(11-14)17(21)12-18-19(3,4)9-6-10-20(16,18)5/h7-8,11,13,18H,6,9-10,12H2,1-5H3/t18-,20+/m0/s1				reaxys	2129489;	;formula	C20H28O;	;pmid	20961093
chebi:76073				1-oleoyl-2-stearoyl-sn-glycero-3-phosphocholine		C44H86NO8P	PC(18:1(9Z)/18:0)	(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(stearoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	PC [18:1(omega-9)/18:0]	(2R)-2-(octadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate	GPCho(18:1omega9/18:0)	PC(18:1omega9/18:0)	Phosphatidylcholine(36:1)	InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,42H,6-19,21,23-41H2,1-5H3/b22-20-/t42-/m1/s1	PC(36:1)	PC(18:1/18:0)	OSPC	1-(9Z)-octadecenoyl-2-octadecanoyl-sn-glycero-3-phosphocholine	788.12930	Phosphatidylcholine(18:1omega9/18:0)	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	1-(9Z-octadecenoyl)-2-octadecanoyl-sn-glycero-3-phosphocholine	L-alpha-1-oleoyl-2-stearoylphosphatidylcholine	Phosphatidylcholine(18:1/18:0)	1-oleoyl-2-stearoyl-phosphatidylcholine	GPCho(18:1/18:0)	GPCho(36:1)	NMJCSTNQFYPVOR-VHONOUADSA-N		chebi:66857		pmid	7260060;	;hmdb	HMDB08102;	;reaxys	6129690;	;formula	C44H86NO8P;	;lipid_maps_instance	LMGP01010888
chebi:96934				(8R,9S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	C23H33Cl2N5O3	498.447	InChI=1S/C23H33Cl2N5O3/c1-16-11-29(17(2)14-31)23(32)5-4-8-30-19(10-26-27-30)15-33-22(16)13-28(3)12-18-6-7-20(24)21(25)9-18/h6-7,9-10,16-17,22,31H,4-5,8,11-15H2,1-3H3/t16-,17+,22-/m1/s1	FSJQCDSATLDVBC-HYFFOGBASA-N		chebi:24995		lincs	LSM-8313;	;formula	C23H33Cl2N5O3
chebi:84780				alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe		methyl 6-O-sulfo-4-O-(6-O-sulfo-alpha-D-glucosyl)-beta-D-glucoside	methyl 6-O-sulfo-4-O-(6-O-sulfo-alpha-D-glucopyranosyl)-beta-D-glucopyranoside	516.44900	methyl 6-O-sulfo-alpha-D-glucosyl-(1->4)-6-O-sulfo-beta-D-glucoside	alpha-D-Glc6S-(1->4)-beta-D-Glc6SOMe	methyl 6-O-sulfo-alpha-D-glucopyranosyl-(1->4)-6-O-sulfo-beta-D-glucopyranoside	JTMVJCHSEQXVQH-AGVQYRFFSA-N	CO[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@H]2O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	InChI=1S/C13H24O17S2/c1-25-12-10(18)8(16)11(5(29-12)3-27-32(22,23)24)30-13-9(17)7(15)6(14)4(28-13)2-26-31(19,20)21/h4-18H,2-3H2,1H3,(H,19,20,21)(H,22,23,24)/t4-,5-,6-,7+,8-,9-,10-,11-,12-,13-/m1/s1	C13H24O17S2		chebi:37909		pmid	22846255;	;formula	C13H24O17S2
chebi:90894				(-)-5'-desmethylyatein		3-demethylyatein	(R,4R)-4-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]oxolan-2-one	(-)-5'-demethylyatein	InChI=1S/C21H22O7/c1-24-19-9-13(7-16(22)20(19)25-2)6-15-14(10-26-21(15)23)5-12-3-4-17-18(8-12)28-11-27-17/h3-4,7-9,14-15,22H,5-6,10-11H2,1-2H3/t14-,15+/m0/s1	C([C@@H]1[C@H](COC1=O)CC2=CC=C3OCOC3=C2)C4=CC(=C(C(=C4)O)OC)OC	PFCOJAPJHVVASV-LSDHHAIUSA-N	(-)-3-desmethylyatein	386.396	C21H22O7		chebi:22950	chebi:51681		pmid	26359402;	;reaxys	4886287;	;formula	C21H22O7;	;metacyc	CPD-18755
chebi:32651				L-asparaginium		133.12594	InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/t2-/m0/s1	DCXYFEDJOCDNAF-REOHCLBHSA-O	L-asparaginium	C4H9N2O3	L-asparagine cation	(1S)-3-amino-1-carboxy-3-oxopropan-1-aminium	NC(=O)C[C@H]([NH3+])C(O)=O		chebi:32661		formula	C4H9N2O3
chebi:17129		chebi:11071	chebi:442	chebi:18801	chebi:12413		(S)-scoulerine		InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1	(S)-scoulerine	(13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol	KNWVMRVOBAFFMH-HNNXBMFYSA-N	C19H21NO4	327.37438	(S)-Scoulerine	(-)-scoulerine	[H][C@@]12Cc3ccc(OC)c(O)c3CN1CCc1cc(OC)c(O)cc21	(13aS)-5,8,13,13a-tetrahydro-3,10-dimethoxy-6H-dibenzo[a,g]quinolizine-2,9-diol				wikipedia	Scoulerine;	;lincs	LSM-3391;	;kegg	C02106;	;formula	C19H21NO4;	;cas	6451-73-6;	;pmid	18649321	22029392;	;knapsack	C00026092;	;pdbechem	SLX
chebi:78108				1-decyl-2-acetyl-sn-glycero-3-phosphocholine		CCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O	(2R)-2-acetoxy-3-(decyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	InChI=1S/C20H42NO7P/c1-6-7-8-9-10-11-12-13-15-25-17-20(28-19(2)22)18-27-29(23,24)26-16-14-21(3,4)5/h20H,6-18H2,1-5H3/t20-/m1/s1	1-O-decyl-2-O-acetyl-sn-glycero-3-phosphocholine	2-acetyl-1-decyl-sn-glycero-3-phosphocholine	IAKLXPLKBYMOFA-HXUWFJFHSA-N	C20H42NO7P	439.52370		chebi:36707		formula	C20H42NO7P
chebi:97880				1-[(4S,7R,8R)-5-(cyclobutanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C26H40N4O5	InChI=1S/C26H40N4O5/c1-16(2)27-26(33)28-20-10-11-22-21(12-20)25(32)29(5)14-23(34-6)17(3)13-30(18(4)15-35-22)24(31)19-8-7-9-19/h10-12,16-19,23H,7-9,13-15H2,1-6H3,(H2,27,28,33)/t17-,18+,23+/m1/s1	FNBLPFIHIJQMKK-STSQHVNTSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCC3	488.621		chebi:24995		lincs	LSM-9259;	;formula	C26H40N4O5
chebi:31098				3,5,7,9,11,13,15,17-Octaoxo-nonadecanoyl-[acp]		3,5,7,9,11,13,15,17-Octaoxo-nonadecanoyl-[acp]	CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*]	C19H21O9SR				kegg	C12352;	;formula	C19H21O9SR
chebi:96386				1-[[(4S,5R)-8-(3-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(2,5-difluorophenyl)-1-methylurea		C29H30F2N4O5S	584.636	KZMWOMHQUKXWRI-CUMRGQLISA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)C(=O)NC4=C(C=CC(=C4)F)F)[C@H](C)CO	InChI=1S/C29H30F2N4O5S/c1-18-15-35(19(2)17-36)41(38,39)28-10-7-22(21-6-4-5-20(11-21)14-32)12-26(28)40-27(18)16-34(3)29(37)33-25-13-23(30)8-9-24(25)31/h4-13,18-19,27,36H,15-17H2,1-3H3,(H,33,37)/t18-,19+,27-/m0/s1				lincs	LSM-7765;	;formula	C29H30F2N4O5S
chebi:9647				Trachelogenin		COc1cc(C[C@]2(O)[C@@H](Cc3ccc(OC)c(OC)c3)COC2=O)ccc1O	C21H24O7	YFVZKLQNMNKWSB-BTYIYWSLSA-N	388.412	Trachelogenin	(-)-Trachelogenin	InChI=1S/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3/t15-,21-/m0/s1				cas	34209-69-3;	;kegg	C10891;	;knapsack	C00000600;	;formula	C21H24O7
chebi:128775				N-[(2R,3S)-2-[[[anilino(oxo)methyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C30H41N5O6	InChI=1S/C30H41N5O6/c1-21-18-35(22(2)20-36)29(38)25-17-24(31-28(37)11-12-34-13-15-40-16-14-34)9-10-26(25)41-27(21)19-33(3)30(39)32-23-7-5-4-6-8-23/h4-10,17,21-22,27,36H,11-16,18-20H2,1-3H3,(H,31,37)(H,32,39)/t21-,22-,27-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO	567.678	NBWGOUGTHFGVFJ-BERHBOFZSA-N				lincs	LSM-40327;	;formula	C30H41N5O6
chebi:74097				3-O-methylphospho-[2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->]n-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol		C100H168NO46P3(C24H40O20)n		chebi:74095		pmid	15184370	22875852;	;formula	C100H168NO46P3(C24H40O20)n
chebi:96035				1-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		InChI=1S/C29H39N3O6S/c1-20(2)8-7-9-23-10-15-28-26(16-23)38-27(21(3)17-32(22(4)19-33)39(28,35)36)18-31(5)29(34)30-24-11-13-25(37-6)14-12-24/h10-16,20-22,27,33H,8,17-19H2,1-6H3,(H,30,34)/t21-,22+,27-/m0/s1	C29H39N3O6S	JVNQANUBSNFBGV-XXAUWVGASA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO	557.704				lincs	LSM-7414;	;formula	C29H39N3O6S
chebi:8100				3-phenyllactate		VOXXWSYKYCBWHO-UHFFFAOYSA-M	C9H9O3	165.16596	InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1	OC(Cc1ccccc1)C([O-])=O	2-hydroxy-3-phenylpropanoate	phenyllactate		chebi:58896		reaxys	3667177;	;formula	C9H9O3
chebi:93295				2-[(3-butyl-1-isoquinolinyl)oxy]-N,N-dimethylethanamine		272.386	CCCCC1=CC2=CC=CC=C2C(=N1)OCCN(C)C	XNMYNYSCEJBRPZ-UHFFFAOYSA-N	InChI=1S/C17H24N2O/c1-4-5-9-15-13-14-8-6-7-10-16(14)17(18-15)20-12-11-19(2)3/h6-8,10,13H,4-5,9,11-12H2,1-3H3	C17H24N2O				lincs	LSM-3647;	;formula	C17H24N2O
chebi:122218				N-[(2S,3S,6R)-6-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-fluorobenzamide		RNBICINZPSPKFD-FHLIZLRMSA-N	CN(C)CCCNC(=O)C[C@H]1CC[C@@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2F	C20H30FN3O4	395.469	InChI=1S/C20H30FN3O4/c1-24(2)11-5-10-22-19(26)12-14-8-9-17(18(13-25)28-14)23-20(27)15-6-3-4-7-16(15)21/h3-4,6-7,14,17-18,25H,5,8-13H2,1-2H3,(H,22,26)(H,23,27)/t14-,17+,18-/m1/s1				lincs	LSM-33661;	;formula	C20H30FN3O4
chebi:4290				1,1-dimethyl-4-phenylpiperazinium iodide		InChI=1S/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-7H,8-11H2,1-2H3;1H/q+1;/p-1	N,N-Dimethyl-N'-phenylpiperazinium iodide	DMPP	1,1-Dimethyl-4-phenylpiperazinium Iodide	C12H19N2.I	[I-].C[N+]1(C)CCN(CC1)c1ccccc1	1,1-dimethyl-4-phenylpiperazinium iodide	DMPP iodide	318.19721	XFZJGFIKQCCLGK-UHFFFAOYSA-M	1,1-Dimethyl-4-phenylpiperazine iodide	Dimethylphenylpiperazinium iodide				beilstein	3746109;	;cas	54-77-3;	;kegg	C07488;	;formula	C12H19N2.I
chebi:70601				14-angeloyloxy-2alpha,3alpha-epoxy-1beta-hydroxydeltonorcacalol		376.40040	C20H24O7	InChI=1S/C20H24O7/c1-6-8(2)20(24)26-7-11-12-9(3)17-19(27-17)16(23)14(12)18(25-5)15(22)13(11)10(4)21/h6,9,16-17,19,22-23H,7H2,1-5H3/b8-6-/t9-,16+,17+,19-/m1/s1	[H][C@@]12O[C@]1([H])[C@@H](O)c1c(OC)c(O)c(C(C)=O)c(COC(=O)C(\\C)=C/C)c1[C@H]2C	[(1aR,2S,7R,7aS)-5-acetyl-2,4-dihydroxy-3-methoxy-7-methyl-1a,2,7,7a-tetrahydronaphtho[6,7-b]oxiren-6-yl]methyl (Z)-2-methylbut-2-enoate	MTYVORPSHXIKQD-GTNOQCDASA-N				pmid	20968296;	;formula	C20H24O7
chebi:114325				N-[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzoxazol-2-amine		C1NC(=NCN1CCC2=CC=CC=C2)NC3=NC4=CC=CC=C4O3	DWOFIMUFCYMGPZ-UHFFFAOYSA-N	C18H19N5O	InChI=1S/C18H19N5O/c1-2-6-14(7-3-1)10-11-23-12-19-17(20-13-23)22-18-21-15-8-4-5-9-16(15)24-18/h1-9H,10-13H2,(H2,19,20,21,22)	321.377				lincs	LSM-25785;	;formula	C18H19N5O
chebi:127254				LSM-38814		GZBXCCCGVZBCNA-JQERWDHBSA-N	C[C@H]1CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C	InChI=1S/C23H31N3O5/c1-15-13-26(3)23(28)18-7-5-6-16(12-24)21(18)30-14-20-19(29-4)9-8-17(31-20)10-11-25(2)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17+,19+,20+/m0/s1	C23H31N3O5	429.510		chebi:24995		lincs	LSM-38814;	;formula	C23H31N3O5
chebi:120852				1-(2,3-dihydroindol-1-yl)-2-(5-pyridin-4-yl-2-tetrazolyl)ethanone		InChI=1S/C16H14N6O/c23-15(21-10-7-12-3-1-2-4-14(12)21)11-22-19-16(18-20-22)13-5-8-17-9-6-13/h1-6,8-9H,7,10-11H2	C16H14N6O	306.323	XCGWNUBLEGFJEB-UHFFFAOYSA-N	C1CN(C2=CC=CC=C21)C(=O)CN3N=C(N=N3)C4=CC=NC=C4				lincs	LSM-32295;	;formula	C16H14N6O
chebi:30598				tetrasilicide(4-)		InChI=1S/Si4/c1-3-4-2/q-4	tetrasilicide(4-)	[Si--]=[Si]=[Si]=[Si--]	Si4(4-)	DWUJRTRZNSKEEU-UHFFFAOYSA-N	112.34200	Si4	[Si4](4-)	Si4 anion				cas	106389-61-1;	;gmelin	719517;	;formula	Si4
chebi:90925				QINTAKWWKTHF		C75H106N20O17	1559.771	POWNYOIZNYJOKK-TWGMSMPLSA-N	InChI=1S/C75H106N20O17/c1-6-39(2)61(93-65(101)49(78)26-27-59(79)98)72(108)91-57(34-60(80)99)71(107)95-62(41(4)96)73(109)85-40(3)64(100)86-52(24-14-16-28-76)66(102)88-55(32-45-36-83-51-23-13-11-21-48(45)51)69(105)89-54(31-44-35-82-50-22-12-10-20-47(44)50)68(104)87-53(25-15-17-29-77)67(103)94-63(42(5)97)74(110)90-56(33-46-37-81-38-84-46)70(106)92-58(75(111)112)30-43-18-8-7-9-19-43/h7-13,18-23,35-42,49,52-58,61-63,82-83,96-97H,6,14-17,24-34,76-78H2,1-5H3,(H2,79,98)(H2,80,99)(H,81,84)(H,85,109)(H,86,100)(H,87,104)(H,88,102)(H,89,105)(H,90,110)(H,91,108)(H,92,106)(H,93,101)(H,94,103)(H,95,107)(H,111,112)/t39?,40-,41?,42?,49-,52-,53-,54-,55-,56-,57-,58-,61-,62-,63-/m0/s1	C(N[C@H](C(N[C@@H](CC(=O)N)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CC=1C=CC=CC1)=O)CC2=CNC=N2)=O)C(O)C)=O)CCCCN)=O)CC=3C=4C=CC=CC4NC3)=O)CC=5C=6C=CC=CC6NC5)=O)CCCCN)=O)C)=O)C(O)C)=O)=O)C(CC)C)([C@H](CCC(=O)N)N)=O	Gln-Ile-Asn-Thr-Ala-Lys-Trp-Trp-Lys-Thr-His-Phe	L-Gln-L-Ile-L-Asn-L-Thr-L-Ala-L-Lys-L-Trp-L-Trp-L-Lys-L-Thr-L-His-L-Phe	L-glutaminyl-L-isoleucyl-L-asparaginyl-L-threonyl-L-alanyl-L-lysyl-L-tryptophyl-L-tryptophyl-L-lysyl-L-threonyl-L-histidyl-L-phenylalanine		chebi:15841		pmid	26405107;	;formula	C75H106N20O17
chebi:101155				2-[(2S,5R,6R)-5-acetamido-6-(hydroxymethyl)-2-oxanyl]-N-[(3-methoxyphenyl)methyl]acetamide		InChI=1S/C18H26N2O5/c1-12(22)20-16-7-6-15(25-17(16)11-21)9-18(23)19-10-13-4-3-5-14(8-13)24-2/h3-5,8,15-17,21H,6-7,9-11H2,1-2H3,(H,19,23)(H,20,22)/t15-,16+,17-/m0/s1	QHWKOKDSIMAAGX-BBWFWOEESA-N	350.410	C18H26N2O5	CC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CC(=O)NCC2=CC(=CC=C2)OC				lincs	LSM-12524;	;formula	C18H26N2O5
chebi:68471				(Z)-2,3-dehydroadipoyl-CoA		InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b6-4-/t15-,20-,21-,22+,26-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2Z)-(5-carboxypent-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	893.64400	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C/CCC(O)=O	C27H42N7O19P3S	ZFXICKRXPZTFPB-FZHFFJAKSA-N	2,3-dehydroadipyl-CoA		chebi:19573		formula	C27H42N7O19P3S
chebi:63110				(S,S)-formoterol(1+)		(2S)-N-{(2S)-2-[3-(formylamino)-4-hydroxyphenyl]-2-hydroxyethyl}-1-(4-methoxyphenyl)propan-2-aminium	InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/p+1/t13-,19+/m0/s1	[H]C(=O)Nc1cc(ccc1O)[C@H](O)C[NH2+][C@@H](C)Cc1ccc(OC)cc1	BPZSYCZIITTYBL-ORAYPTAESA-O	C19H25N2O4	(+)-formoterol(1+)	345.41280				formula	C19H25N2O4
chebi:93860				LSM-4429		C18H30O5	PVHYZOUHABSMRT-UHFFFAOYSA-N	326.428	InChI=1S/C18H30O5/c19-12-8-6-4-2-1-3-5-7-9-15(20)13-16-10-11-17(23-16)14-18(21)22/h1,3,7,9,15-17,19-20H,2,4-6,8,10-14H2,(H,21,22)	C1CC(OC1CC(C=CCC=CCCCCCO)O)CC(=O)O		chebi:17135		lincs	LSM-4429;	;formula	C18H30O5
chebi:1015				2-aminobenzenesulfonic acid		173.19072	Orthanilic acid	2-Aminobenzenesulfonic acid	C6H7NO3S	ZMCHBSMFKQYNKA-UHFFFAOYSA-N	2-aminobenzenesulfonic acid	InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)	2-sulfanilic acid	1-aminobenzene-2-sulfonic acid	o-Aminobenzenesulfonic acid	Nc1ccccc1S(O)(=O)=O	aniline-o-sulfonic acid	o-sulfanilic acid	aniline-o-sulphonic acid		chebi:33557		beilstein	1309204;	;kegg	C06333;	;gmelin	241097;	;formula	C6H7NO3S;	;cas	88-21-1;	;reaxys	1309204;	;metacyc	2-AMINOBENZENESULFONATE;	;pmid	20638913	23392615
chebi:90775				alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		InChI=1S/C52H89N2O44P/c1-11(60)53-21-29(68)40(16(6-58)86-45(21)79)94-46-22(54-12(2)61)30(69)41(17(7-59)90-46)95-51-39(78)43(97-52-44(34(73)25(64)15(5-57)89-52)98-50-37(76)33(72)26(65)20(93-50)10-85-99(80,81)82)28(67)19(92-51)9-84-48-38(77)42(96-49-36(75)32(71)24(63)14(4-56)88-49)27(66)18(91-48)8-83-47-35(74)31(70)23(62)13(3-55)87-47/h13-52,55-59,62-79H,3-10H2,1-2H3,(H,53,60)(H,54,61)(H2,80,81,82)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42+,43+,44+,45?,46+,47+,48+,49-,50-,51+,52-/m1/s1	alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)-[6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	C52H89N2O44P	C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)COP(=O)(O)O)O)O)O)O)O)NC(C)=O)O)NC(C)=O)O	alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man6P-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc	QVEYNGUKIJBTRR-KIWXPYNMSA-N	alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)-[6-O-phosphono-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	1477.226				pmid	26503547;	;formula	C52H89N2O44P
chebi:94859				1-[[(2R,3R)-8-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	InChI=1S/C31H40F3N5O5/c1-19-16-39(20(2)18-40)28(41)25-15-24(36-29(42)35-22-7-5-4-6-8-22)13-14-26(25)44-27(19)17-38(3)30(43)37-23-11-9-21(10-12-23)31(32,33)34/h9-15,19-20,22,27,40H,4-8,16-18H2,1-3H3,(H,37,43)(H2,35,36,42)/t19-,20+,27+/m1/s1	619.676	YTDSYMZJLPPOGB-JVAFGIKQSA-N	C31H40F3N5O5				lincs	LSM-6078;	;formula	C31H40F3N5O5
chebi:105387				6-[(3,4-difluoroanilino)-oxomethyl]-1-cyclohex-3-enecarboxylic acid		281.255	VIOGDFJFJUBWAY-UHFFFAOYSA-N	InChI=1S/C14H13F2NO3/c15-11-6-5-8(7-12(11)16)17-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,17,18)(H,19,20)	C14H13F2NO3	C1C=CCC(C1C(=O)NC2=CC(=C(C=C2)F)F)C(=O)O		chebi:13248		lincs	LSM-16750;	;formula	C14H13F2NO3
chebi:117638				N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C28H44F3N3O5	InChI=1S/C28H44F3N3O5/c1-19-16-34(20(2)18-35)27(37)23-15-22(32(4)5)10-11-24(23)39-21(3)9-7-8-14-38-25(19)17-33(6)26(36)12-13-28(29,30)31/h10-11,15,19-21,25,35H,7-9,12-14,16-18H2,1-6H3/t19-,20-,21+,25-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	IUWUHICBQVKRRR-NAZDKBRTSA-N	559.662		chebi:24995		lincs	LSM-29087;	;formula	C28H44F3N3O5
chebi:126572				(1R)-1-(hydroxymethyl)-7-methoxy-1'-[1-oxo-2-(3-pyridinyl)ethyl]-N-propyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		477.556	CCCNC(=O)N1CC2(CN(C2)C(=O)CC3=CN=CC=C3)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC	DPDWIGHHXKQASU-NRFANRHFSA-N	C26H31N5O4	InChI=1S/C26H31N5O4/c1-3-8-28-25(34)31-16-26(14-30(15-26)22(33)10-17-5-4-9-27-12-17)23-19-7-6-18(35-2)11-20(19)29-24(23)21(31)13-32/h4-7,9,11-12,21,29,32H,3,8,10,13-16H2,1-2H3,(H,28,34)/t21-/m0/s1				lincs	LSM-38136;	;formula	C26H31N5O4
chebi:92264				1-[5-[4-(methylthio)phenyl]-2-thiazolyl]-4-piperidinecarboxamide		CSC1=CC=C(C=C1)C2=CN=C(S2)N3CCC(CC3)C(=O)N	333.474	InChI=1S/C16H19N3OS2/c1-21-13-4-2-11(3-5-13)14-10-18-16(22-14)19-8-6-12(7-9-19)15(17)20/h2-5,10,12H,6-9H2,1H3,(H2,17,20)	ZFIWZVVHNRUILB-UHFFFAOYSA-N	C16H19N3OS2		chebi:48592		lincs	LSM-2319;	;formula	C16H19N3OS2
chebi:40992		chebi:40986	chebi:21544		N-acetyl-L-alanine		131.12990	KTHDTJVBEPMMGL-VKHMYHEASA-N	C5H9NO3	InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1	N-Acetyl-S-alanine	Acetylalanine	N-acetyl-L-alpha-alanine	2-Acetamidopropionic acid	C[C@H](NC(C)=O)C(O)=O	N-acetyl-L-alanine	Ac-Ala-OH	L-N-Acetylalanine	N-Acetylalanine	(S)-2-(acetylamino)propanoic acid		chebi:21545		pdbechem	AYA;	;hmdb	HMDB00766;	;formula	C5H9NO3;	;cas	97-69-8;	;drugbank	DB02518;	;pmid	16990931	50368	17439666	10794474;	;reaxys	1722932
chebi:87070				acid green 5(1+)		FVGANPIKNNCIKX-UHFFFAOYSA-O	CCN(Cc1cccc(c1)S(O)(=O)=O)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)Cc1cccc(c1)S(O)(=O)=O)c1ccc(cc1)S(O)(=O)=O	InChI=1S/C37H36N2O9S3/c1-3-38(25-27-7-5-9-35(23-27)50(43,44)45)32-17-11-29(12-18-32)37(31-15-21-34(22-16-31)49(40,41)42)30-13-19-33(20-14-30)39(4-2)26-28-8-6-10-36(24-28)51(46,47)48/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1	acid green 5 free acid form	749.89200	N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium	C37H37N2O9S3				formula	C37H37N2O9S3
chebi:36153				2,6-dimethyl-5-methylenehept-2-enoic acid		[H]C(CC(=C)C(C)C)=C(C)C(O)=O	2,6-dimethyl-5-methylenehept-2-enoic acid	InChI=1S/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)	2-methyl-5-isopropylhexa-2,5-dienoic acid	HZNKOKJSWBRPRJ-UHFFFAOYSA-N	168.23280	C10H16O2		chebi:79020		formula	C10H16O2
chebi:62150				(3,4-dimethoxyphenyl)methanol		3,4-dimethoxyphenylmethyl alcohol	C9H12O3	InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3	(3,4-dimethoxyphenyl)methanol	veratrole alcohol	168.18980	3,4-dimethoxybenzyl alcohol	OEGPRYNGFWGMMV-UHFFFAOYSA-N	veratryl alcohol	3,4-dimethoxybenzenemethanol	COc1ccc(CO)cc1OC		chebi:15734	chebi:22743	chebi:51681		cas	93-03-8;	;reaxys	639388;	;pmid	16349197	7673205	11164314	12730009	3717546;	;formula	C9H12O3;	;metacyc	CPD-12798
chebi:111244				3-[(4-bromophenyl)methylthio]-6-(2-furanyl)pyridazine		GHTDIOSUORRDJH-UHFFFAOYSA-N	InChI=1S/C15H11BrN2OS/c16-12-5-3-11(4-6-12)10-20-15-8-7-13(17-18-15)14-2-1-9-19-14/h1-9H,10H2	C1=COC(=C1)C2=NN=C(C=C2)SCC3=CC=C(C=C3)Br	347.231	C15H11BrN2OS		chebi:35683		lincs	LSM-22700;	;formula	C15H11BrN2OS
chebi:66268				1,2,5-trihydroxyxanthone		C13H8O5	Oc1ccc2oc3c(O)cccc3c(=O)c2c1O	244.19960	WRYMABXVDKBFIK-UHFFFAOYSA-N	InChI=1S/C13H8O5/c14-7-4-5-9-10(12(7)17)11(16)6-2-1-3-8(15)13(6)18-9/h1-5,14-15,17H	1,2,5-trihydroxy-9H-xanthen-9-one		chebi:51149		chemspider	8235916;	;pmid	9842731;	;formula	C13H8O5;	;reaxys	6811158
chebi:59958				(3S,6E)-nerolidol		FQTLCLSUCSAZDY-ATGUSINASA-N	C15H26O	222.36630	CC(C)=CCC\\C(C)=C\\CC[C@](C)(O)C=C	(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol	(S-(E))-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol	InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m1/s1	(3S,6E)-Nerolidol	Nerolidol	(3S,6E)-nerolidol		chebi:7524		cas	1119-38-6;	;kegg	C09704;	;formula	C15H26O;	;lipid_maps_instance	LMPR0103010005;	;beilstein	5248349;	;pmid	10482672;	;knapsack	C00003166
chebi:67337				Dolastatin 16		InChI=1S/C47H70N6O10/c1-26(2)36-30(8)46(60)62-31(9)42(56)53-24-16-21-35(53)47(61)63-39(28(5)6)45(59)50(10)38(27(3)4)44(58)52-23-15-20-34(52)41(55)49-37(29(7)25-32-17-12-11-13-18-32)43(57)51-22-14-19-33(51)40(54)48-36/h11-13,17-18,26-31,33-39H,14-16,19-25H2,1-10H3,(H,48,54)(H,49,55)/t29-,30-,31+,33+,34+,35+,36-,37+,38-,39-/m1/s1	879.09290	7-epi-3,4-bis-nor-dolastatin 11	C47H70N6O10	JXOFEBNJOOEXJY-QNCIAAGJSA-N	CC(C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)[C@@H]1C)C(C)C)[C@H](C)Cc1ccccc1		chebi:35213		chemidplus	0192214576;	;pmid	21446699	21539315;	;formula	C47H70N6O10
chebi:65544				norcaesalpinin D		(1R,2S,3S,4aR,6aR,11aS,11bS)-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-1,2,3-triyl triacetate	InChI=1S/C25H32O9/c1-12(26)32-20-21(33-13(2)27)23(4,5)25(30)9-7-15-17(24(25,6)22(20)34-14(3)28)11-18-16(19(15)29)8-10-31-18/h8,10,15,17,20-22,30H,7,9,11H2,1-6H3/t15-,17+,20+,21-,22+,24+,25-/m1/s1	SJZIFWGVHGVKAH-AVZLBZSXSA-N	[H][C@@]12CC[C@@]3(O)C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)[C@@]1([H])Cc1occc1C2=O	C25H32O9	476.51620		chebi:47622	chebi:76224	chebi:37407	chebi:51689	chebi:26878		pmid	15921414;	;formula	C25H32O9;	;reaxys	10735337
chebi:31048				100-1		UHODELBZXFLXFX-UXUTXJLASA-N	InChI=1S/C31H34O10/c1-13-19(32)8-9-23(40-13)41-22-10-21(39-14(2)27(22)34)16-6-7-18-26(28(16)35)30(37)17-5-4-15-11-31(3,38)12-20(33)24(15)25(17)29(18)36/h4-7,13-14,19,21-23,27,32,34-35,38H,8-12H2,1-3H3/t13-,14+,19-,21+,22+,23-,27+,31+/m0/s1	C31H34O10	100-1	C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]1C[C@@H](O[C@H](C)[C@H]1O)c1ccc2C(=O)c3c(ccc4C[C@@](C)(O)CC(=O)c34)C(=O)c2c1O	566.597				kegg	C12405;	;formula	C31H34O10
chebi:58848				N,N-dihydroxytetrahomomethioninate		CSCCCCCCC(N(O)O)C([O-])=O	C9H18NO4S	InChI=1S/C9H19NO4S/c1-15-7-5-3-2-4-6-8(9(11)12)10(13)14/h8,13-14H,2-7H2,1H3,(H,11,12)/p-1	2-(dihydroxyamino)-8-(methylsulfanyl)octanoate	BMIHHOYYQXWVEG-UHFFFAOYSA-M	236.30900		chebi:59699		formula	C9H18NO4S
chebi:61507				(heptosyl)2-(KDO)2-lipid A(6-)		heptosyl-heptosyl-kdo2-lipidA	2617.00390	HHPCMWTVGVTYIC-CFEULOSXSA-H	(heptosyl)2-(KDO)2-lipid A hexaanion	(heptosyl)2-(Kdo)2-lipid A	InChI=1S/C124H226N2O51P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)164-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)168-115-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)163-95(140)67-61-55-49-43-36-30-24-18-12-6)117(161-79-91-102(145)114(167-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(165-91)177-179(158,159)160)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)166-92(113(115)176-178(155,156)157)80-162-123(121(151)152)74-90(173-124(122(153)154)73-85(133)101(144)110(174-124)88(136)77-129)112(111(175-123)89(137)78-130)171-120-107(150)116(106(149)109(170-120)87(135)76-128)172-119-105(148)103(146)104(147)108(169-119)86(134)75-127/h81-92,99-120,127-137,144-150H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,151,152)(H,153,154)(H2,155,156,157)(H2,158,159,160)/p-6/t81-,82-,83-,84-,85-,86+,87+,88-,89-,90-,91-,92-,99-,100-,101-,102-,103+,104+,105+,106-,107+,108-,109-,110-,111-,112-,113-,114-,115-,116+,117-,118-,119-,120-,123-,124-/m1/s1	C124H220N2O51P2	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO	L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A hexaanion	L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A(6-)		chebi:60086		metacyc	CPD0-930;	;formula	C124H220N2O51P2
chebi:120035				4-(2-azaspiro[5.5]undecan-2-ylsulfonyl)-N-butan-2-ylbenzenesulfonamide		428.612	C20H32N2O4S2	CCC(C)NS(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCCC3(C2)CCCCC3	CTTJGUVBPGOYCP-UHFFFAOYSA-N	InChI=1S/C20H32N2O4S2/c1-3-17(2)21-27(23,24)18-8-10-19(11-9-18)28(25,26)22-15-7-14-20(16-22)12-5-4-6-13-20/h8-11,17,21H,3-7,12-16H2,1-2H3				lincs	LSM-31478;	;formula	C20H32N2O4S2
chebi:123217				N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-nitro-1H-benzimidazole-4-carboxamide		YTMAQHHWGOVABH-UHFFFAOYSA-N	349.773	C1CN2CCC1C(C2)NC(=O)C3=CC(=C(C4=C3N=CN4)[N+](=O)[O-])Cl	C15H16ClN5O3	InChI=1S/C15H16ClN5O3/c16-10-5-9(12-13(18-7-17-12)14(10)21(23)24)15(22)19-11-6-20-3-1-8(11)2-4-20/h5,7-8,11H,1-4,6H2,(H,17,18)(H,19,22)				lincs	LSM-34659;	;formula	C15H16ClN5O3
chebi:64375				emericellamide C		595.77110	CCCCCCC[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C)C(C)C	InChI=1S/C30H53N5O7/c1-9-10-11-12-13-14-23-19(6)26(37)31-16-24(36)35-25(18(4)5)29(40)34-22(15-17(2)3)28(39)32-20(7)27(38)33-21(8)30(41)42-23/h17-23,25H,9-16H2,1-8H3,(H,31,37)(H,32,39)(H,33,38)(H,34,40)(H,35,36)/t19-,20+,21+,22+,23-,25+/m1/s1	(3S,6S,9S,12S,18R,19R)-19-heptyl-3,6,18-trimethyl-9-(2-methylpropyl)-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone	C30H53N5O7	UUMZIOKIWJGBCS-IDRTZAGBSA-N		chebi:64372		pmid	18559263;	;formula	C30H53N5O7
chebi:129856				(3aR,4R,9bS)-8-(4-cyanophenyl)-N-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		456.512	InChI=1S/C27H25FN4O2/c1-31-24-10-9-19(18-7-5-17(15-29)6-8-18)13-23(24)26-22(25(31)16-33)11-12-32(26)27(34)30-21-4-2-3-20(28)14-21/h2-10,13-14,22,25-26,33H,11-12,16H2,1H3,(H,30,34)/t22-,25-,26-/m0/s1	CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NC5=CC(=CC=C5)F)CO	C27H25FN4O2	QEZAIRCONQBEHN-HRNNMHKYSA-N				lincs	LSM-41407;	;formula	C27H25FN4O2
chebi:107383				N1',N6'-bis[(5-methyl-1H-pyrazol-3-yl)-oxomethyl]hexanedihydrazide		CC1=CC(=NN1)C(=O)NNC(=O)CCCCC(=O)NNC(=O)C2=NNC(=C2)C	390.398	InChI=1S/C16H22N8O4/c1-9-7-11(19-17-9)15(27)23-21-13(25)5-3-4-6-14(26)22-24-16(28)12-8-10(2)18-20-12/h7-8H,3-6H2,1-2H3,(H,17,19)(H,18,20)(H,21,25)(H,22,26)(H,23,27)(H,24,28)	C16H22N8O4	PNPKTABRPYDDGB-UHFFFAOYSA-N				lincs	LSM-18737;	;formula	C16H22N8O4
chebi:124039				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C29H41N3O5	AOLQWFIMADKXQA-GHIUXRNCSA-N	InChI=1S/C29H41N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,33H,8-10,15,17-19H2,1-4H3,(H,31,34)/t20-,21-,22-,27+/m0/s1	511.654	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-35481;	;formula	C29H41N3O5
chebi:128406				[(1S)-2-(cyclopropylmethyl)-1'-[(4-fluorophenyl)methyl]-7-methoxy-9-methyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)CC5=CC=C(C=C5)F)CC6CC6)CO	477.615	C29H36FN3O2	MUQXDRHJIFCTKS-AREMUKBSSA-N	InChI=1S/C29H36FN3O2/c1-31-25-15-23(35-2)9-10-24(25)27-28(31)26(18-34)33(17-21-3-4-21)19-29(27)11-13-32(14-12-29)16-20-5-7-22(30)8-6-20/h5-10,15,21,26,34H,3-4,11-14,16-19H2,1-2H3/t26-/m1/s1				lincs	LSM-39961;	;formula	C29H36FN3O2
chebi:84741				beta-D-glucosyl-N-(tricosanoyl)sphingosine		N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]tricosanamide	GlcCer(d18:1/23:0)	SJGWLQDELUWRDA-LXFZZQTPSA-N	N-(tricosanoyl)-1-beta-glucosyl-sphing-4-enine	798.22730	InChI=1S/C47H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-43(51)48-40(39-55-47-46(54)45(53)44(52)42(38-49)56-47)41(50)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,40-42,44-47,49-50,52-54H,3-33,35,37-39H2,1-2H3,(H,48,51)/b36-34+/t40-,41+,42+,44+,45-,46+,47+/m0/s1	C47H91NO8	CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC		chebi:22801		formula	C47H91NO8;	;lipid_maps_instance	LMSP0501AA32
chebi:15514		chebi:13853	chebi:22611	chebi:22613	chebi:2800	chebi:13854		arachidonoyl-CoA		all-cis-5,8,11,14-eicosatetraenoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	Arachidonyl-CoA	arachidonoyl-coenzyme A	(5Z,8Z,11Z,14Z)-Icosatetraenoyl-CoA	InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1	1053.98700	(5Z,8Z,11Z,14Z)-5,8,11,14-eicosatetraenoyl-CoA	all-cis-5,8,11,14-eicosatetraenoyl-coenzyme A	cis-Delta(5,8,11,14)-eicosatetraenoyl-CoA	arachidonyl-coenzyme A	C20:4-CoA	Arachidonoyl-CoA	cis-Delta(5,8,11,14)-eicosatetraenoyl-coenzyme A	(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoyl-coenzyme A	C41H66N7O17P3S	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(5Z,8Z,11Z,14Z)-5,8,11,14-eicosatetraenoyl-coenzyme A	JDEPVTUUCBFJIW-YQVDHACTSA-N		chebi:15843	chebi:76180	chebi:51006		kegg	C02249;	;hmdb	HMDB06523;	;formula	C41H66N7O17P3S;	;cas	17046-56-9;	;pmid	8605368	1323964	2528345	2505330	6466693	16181777	6303134	4030780	16344985	2105213	3989882;	;reaxys	9316147
chebi:17119		chebi:7283	chebi:12510	chebi:12597		fMet-tRNA(fMet)		N-Formylmethionyl-tRNA	fMet-tRNA(fMet)	N-formyl-L-methionyl-tRNA(fMet)		chebi:2651		kegg	C03294
chebi:81509				1,2,3,4,7,8-Hexachlorodibenzofuran		LVYBAQIVPKCOEE-UHFFFAOYSA-N	InChI=1S/C12H2Cl6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H	C12H2Cl6O	374.86200	1,2,3,4,7,8-HxCDF	Clc1cc2oc3c(Cl)c(Cl)c(Cl)c(Cl)c3c2cc1Cl	PCDF 118				cas	70648-26-9;	;kegg	C18107;	;formula	C12H2Cl6O
chebi:40218				(5R)-6-(4-\{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino\}phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one		[H]N1N=C(c2c([H])c([H])c(N([H])C3=C(C(=O)C([H])([H])C([H])([H])C3([H])[H])C([H])([H])c3c([H])c([H])c([H])c(I)c3[H])c([H])c2[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1=O	QNURTFDBHAQRSI-OAHLLOKOSA-N	InChI=1S/C24H24IN3O2/c1-15-12-23(30)27-28-24(15)17-8-10-19(11-9-17)26-21-6-3-7-22(29)20(21)14-16-4-2-5-18(25)13-16/h2,4-5,8-11,13,15,26H,3,6-7,12,14H2,1H3,(H,27,30)/t15-/m1/s1	C24H24IN3O2	6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE	513.37085	(5R)-6-(4-{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino}phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one				pdbechem	666;	;formula	C24H24IN3O2
chebi:30470				heptafluorotellurate(1-)		TeF7(-)	InChI=1S/F7Te/c1-8(2,3,4,5,6)7/q-1	heptafluoridotellurate(1-)	260.58882	F[Te-](F)(F)(F)(F)(F)F	DAYKCVOSVHUNMV-UHFFFAOYSA-N	[TeF7](-)	F7Te				gmelin	325559	874063;	;molbase	976;	;formula	F7Te
chebi:2532				Akuammine		COC(=O)C12CO[C@]34[C@@H]5C[C@@H]1\\C(CN5CC[C@]23c1cc(O)ccc1N4C)=C/C	YILKZADAWNUTTB-HWIVZZNESA-N	C22H26N2O4	InChI=1S/C22H26N2O4/c1-4-13-11-24-8-7-21-16-9-14(25)5-6-17(16)23(2)22(21)18(24)10-15(13)20(21,12-28-22)19(26)27-3/h4-6,9,15,18,25H,7-8,10-12H2,1-3H3/b13-4-/t15-,18+,20?,21+,22-/m1/s1	382.454	Akuammine				cas	3512-87-6;	;kegg	C09027;	;knapsack	C00001682;	;formula	C22H26N2O4
chebi:86700				lignin cw compound-192		C10H10O5	WTPDKEAYVAXNRO-UHFFFAOYSA-N	InChI=1S/C10H10O5/c1-6(11)15-8-4-3-7(10(12)13)5-9(8)14-2/h3-5H,1-2H3,(H,12,13)	CC(=O)OC=1C=CC(=CC1OC)C(O)=O	210.05282341999998		chebi:25238		formula	C10H10O5
chebi:117952				N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-2-(2-pyridinyl)acetamide		InChI=1S/C22H29N3O6S/c1-30-17-5-8-19(9-6-17)32(28,29)25-20-10-7-18(31-21(20)15-26)11-13-24-22(27)14-16-4-2-3-12-23-16/h2-6,8-9,12,18,20-21,25-26H,7,10-11,13-15H2,1H3,(H,24,27)/t18-,20+,21+/m0/s1	COC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)CC3=CC=CC=N3	C22H29N3O6S	AOROBJTWHRZKJU-CEWLAPEOSA-N	463.549				lincs	LSM-29401;	;formula	C22H29N3O6S
chebi:103181				LSM-14526		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)CC4=CN=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	526.670	InChI=1S/C32H38N4O3/c1-22-17-36(23(2)20-37)32(38)31-30(27-13-7-8-14-28(27)35(31)4)26-12-6-5-11-25(26)21-39-29(22)19-34(3)18-24-10-9-15-33-16-24/h5-16,22-23,29,37H,17-21H2,1-4H3/t22-,23+,29-/m0/s1	RPGWXCDGQSLPTH-CTWZREHQSA-N	C32H38N4O3		chebi:46867		lincs	LSM-14526;	;formula	C32H38N4O3
chebi:82668				DH335(1+)		InChI=1S/C22H23N2/c1-2-3-14-23-15-13-20-19-11-7-8-12-21(19)24(22(20)17-23)16-18-9-5-4-6-10-18/h4-13,15,17H,2-3,14,16H2,1H3/q+1	315.43090	CCCC[n+]1ccc2c(c1)n(Cc1ccccc1)c1ccccc21	C22H23N2	ANAZHENMBUKVAK-UHFFFAOYSA-N	DH335 cation				formula	C22H23N2
chebi:27051				trans-3,4-dihydrophenanthrene-3,4-diol		trans-3,4-dihydrodiolphenanthrene	C14H12O2	trans-3,4-dihydro-3,4-dihydroxyphenanthrene	phenanthrene-trans-3,4-dihydrodiol	rel-(3R,4R)-3,4-dihydrophenanthrene-3,4-diol	trans-3,4-dihydroxy-3,4-dihydrophenanthrene		chebi:37464		um-bbd_compid	c0495;	;formula	C14H12O2
chebi:71151				N-(2-hydroxyoctacosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		888.34830	C51H101NO10	CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	1-O-beta-D-glucosyl-4-hydroxy-N-(2-hydroxyoctacosanoyl)-15-methylhexadecasphinganine	InChI=1S/C51H101NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-44(55)50(60)52-42(40-61-51-49(59)48(58)47(57)45(39-53)62-51)46(56)43(54)37-34-31-28-26-25-27-30-33-36-41(2)3/h41-49,51,53-59H,4-40H2,1-3H3,(H,52,60)/t42-,43+,44?,45+,46-,47+,48-,49+,51+/m0/s1	WJZDDPBAVXHGTK-KGVJLBNJSA-N		chebi:70814		formula	C51H101NO10
chebi:115927				N-[(5S,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		InChI=1S/C22H33N3O6/c1-14-10-25(16(3)26)15(2)12-31-19-9-17(23-21(27)13-29-5)7-8-18(19)22(28)24(4)11-20(14)30-6/h7-9,14-15,20H,10-13H2,1-6H3,(H,23,27)/t14-,15-,20-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C	XSLDIBSITHUXPL-STXHMFSFSA-N	C22H33N3O6	435.515		chebi:24995		lincs	LSM-27384;	;formula	C22H33N3O6
chebi:92967				2-(4,5-dihydro-1H-imidazol-2-yl)quinoline		197.236	C1CN=C(N1)C2=NC3=CC=CC=C3C=C2	InChI=1S/C12H11N3/c1-2-4-10-9(3-1)5-6-11(15-10)12-13-7-8-14-12/h1-6H,7-8H2,(H,13,14)	OSUVWJGCKQEMHK-UHFFFAOYSA-N	C12H11N3				lincs	LSM-3231;	;formula	C12H11N3
chebi:9278				streptamine 4-phosphate		InChI=1S/C6H15N2O7P/c7-1-3(9)2(8)6(5(11)4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/t1-,2+,3-,4+,5-,6-/m1/s1	C6H15N2O7P	Streptamine 4-phosphate	UGKIWJFUWGWWEX-XJQRDMAOSA-N	N[C@@H]1[C@@H](O)[C@H](N)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O	258.167				kegg	C03433;	;formula	C6H15N2O7P
chebi:32631				L-methioninate		148.20444	FFEARJCKVFRZRR-BYPYZUCNSA-M	C5H10NO2S	(2S)-2-amino-4-(methylsulfanyl)butanoate	L-methioninate	InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-/m0/s1	CSCC[C@H](N)C([O-])=O	L-methionine anion		chebi:32644		beilstein	4740675;	;gmelin	326566;	;formula	C5H10NO2S;	;reaxys	4740675
chebi:105124				N-methyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3-oxolanecarboxamide		290.342	IAXCNAUHQIYKGO-UHFFFAOYSA-N	C13H14N4O2S	InChI=1S/C13H14N4O2S/c1-17(12(18)10-4-7-19-8-10)13-16-15-11(20-13)9-2-5-14-6-3-9/h2-3,5-6,10H,4,7-8H2,1H3	CN(C1=NN=C(S1)C2=CC=NC=C2)C(=O)C3CCOC3				lincs	LSM-16487;	;formula	C13H14N4O2S
chebi:104093				2-[(1,5-dimethyl-2-benzimidazolyl)amino]ethanol		XKRZGNFAXFAKNC-UHFFFAOYSA-N	InChI=1S/C11H15N3O/c1-8-3-4-10-9(7-8)13-11(14(10)2)12-5-6-15/h3-4,7,15H,5-6H2,1-2H3,(H,12,13)	205.257	CC1=CC2=C(C=C1)N(C(=N2)NCCO)C	C11H15N3O				lincs	LSM-15451;	;formula	C11H15N3O
chebi:74731				N(3)-methylpseudouridine 5'-monophosphate		InChI=1S/C10H15N2O9P/c1-12-9(15)4(2-11-10(12)16)8-7(14)6(13)5(21-8)3-20-22(17,18)19/h2,5-8,13-14H,3H2,1H3,(H,11,16)(H2,17,18,19)/t5-,6-,7-,8+/m1/s1	Cn1c(=O)[nH]cc([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1=O	N(3)-methylpseudouridine 5'-phosphate	XBPGZENOIJPXSD-XUTVFYLZSA-N	C10H15N2O9P	338.20790				formula	C10H15N2O9P
chebi:80039				Spinosyn J		CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1OC	InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41(5)6)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)37(44)38(45-7)23(4)48-40/h13-14,19,21-30,32-33,35,37-40,44H,9-12,15-18,20H2,1-8H3/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37-,38+,39-,40+/m1/s1	C40H63NO10	717.92890	IHGXGNJRCONUAC-WNTSOVQUSA-N		chebi:25106		kegg	C15707;	;formula	C40H63NO10
chebi:81975				Spirotetramat		InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)/t15-,21+	C21H27NO5	CLSVJBIHYWPGQY-GGYDESQDSA-N	CCOC(=O)OC1=C(C(=O)N[C@@]11CC[C@@H](CC1)OC)c1cc(C)ccc1C	373.44280				cas	203313-25-1;	;kegg	C18807;	;formula	C21H27NO5
chebi:116993				N-[4-[[2-[1-(4-methoxyphenyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl]thio]phenyl]acetamide		408.515	CC1=CC(=C(N1C2=CC=C(C=C2)OC)C)C(=O)CSC3=CC=C(C=C3)NC(=O)C	TZKOVSFOMCKHCS-UHFFFAOYSA-N	C23H24N2O3S	InChI=1S/C23H24N2O3S/c1-15-13-22(16(2)25(15)19-7-9-20(28-4)10-8-19)23(27)14-29-21-11-5-18(6-12-21)24-17(3)26/h5-13H,14H2,1-4H3,(H,24,26)				lincs	LSM-28441;	;formula	C23H24N2O3S
chebi:119166				LSM-30615		InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(28-12-8-9-13-29(28)35(32)4)27-11-7-6-10-24(27)21-42-30(22)19-34(3)43(39,40)26-16-14-25(41-5)15-17-26/h6-17,22-23,30,37H,18-21H2,1-5H3/t22-,23-,30-/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	GGYLTZASASDOIP-ZRLASMASSA-N	C33H39N3O6S	605.747		chebi:46867		lincs	LSM-30615;	;formula	C33H39N3O6S
chebi:27843		chebi:23425	chebi:3970		cyanidin cation		3,5,7,3',4'-Pentahydroxyflavylium	C15H11O6	2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromenium	2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-Benzopyrylium	Cyanidol	VEVZSMAEJFVWIL-UHFFFAOYSA-O	InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1	3,3',4',5,7-pentahydroxyflavylium	Oc1cc(O)c2cc(O)c([o+]c2c1)-c1ccc(O)c(O)c1	287.24420	2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromenylium	Cyanidin	Cyanidine		chebi:16366		wikipedia	Cyanidin;	;beilstein	1690254;	;kegg	C05905;	;formula	C15H11O6;	;lipid_maps_instance	LMPK12010002;	;cas	13306-05-3;	;reaxys	1690254;	;pmid	23375153	23389674	23360684	23123597;	;knapsack	C00006614;	;metacyc	CPD-591
chebi:60390				D-alanyl-D-serine zwitterion		C6H12N2O4	IPWKGIFRRBGCJO-QWWZWVQMSA-N	InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m1/s1	176.17050	N-[(2R)-2-azaniumylpropanoyl]-D-serinate	D-alanyl-D-serine	C[C@@H]([NH3+])C(=O)N[C@H](CO)C([O-])=O		chebi:60466		gmelin	1921071;	;pmid	9294159;	;formula	C6H12N2O4
chebi:91048				phenyl hydrogen phosphonate		phenyl hydrogen phosphonate	C6H7O3P	NQRYGPXAYYDKJB-UHFFFAOYSA-N	C1=CC=C(C=C1)OP(=O)(O)[H]	monophenyl phosphonate	158.092	phenyl phosphonate	phosphonic acid monophenyl ester	InChI=1S/C6H7O3P/c7-10(8)9-6-4-2-1-3-5-6/h1-5,10H,(H,7,8)				cas	2310-89-6;	;reaxys	1863788;	;formula	C6H7O3P
chebi:3574				Chamissonin		InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-12(17)14-10(3)15(18)19-13(14)6-8/h4,7,11-14,16-17H,3,5-6H2,1-2H3/b8-4+,9-7+/t11-,12-,13+,14+/m1/s1	264.317	C15H20O4	C\\C1=C/C[C@@H](O)\\C(C)=C\\[C@@H](O)[C@H]2[C@H](C1)OC(=O)C2=C	Chamissonin	OFUAVIXDDSZNME-BRWWALNOSA-N		chebi:73011		cas	24112-94-5;	;kegg	C09355;	;knapsack	C00003228;	;formula	C15H20O4
chebi:112446				N-(3-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide		CEMGKLPXDFYUBU-UHFFFAOYSA-N	C24H23ClN2O3S	CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)N2CCC3=CC=CC=C3C2)C4=CC(=CC=C4)Cl	454.971	InChI=1S/C24H23ClN2O3S/c1-18-9-11-23(12-10-18)31(29,30)27(22-8-4-7-21(25)15-22)17-24(28)26-14-13-19-5-2-3-6-20(19)16-26/h2-12,15H,13-14,16-17H2,1H3		chebi:35358		lincs	LSM-23858;	;formula	C24H23ClN2O3S
chebi:94696				(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid		C15H13I2NO4	C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I	ZHSOTLOTTDYIIK-ZDUSSCGKSA-N	InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1	525.078				lincs	LSM-5738;	;formula	C15H13I2NO4
chebi:115247				N-[(5R,6R,9R)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		HUUYFVWWRMTXKP-RRQZXNHTSA-N	InChI=1S/C28H41N3O5/c1-18-15-31(27(33)21-8-6-5-7-9-21)19(2)17-36-24-14-22(29-26(32)20-10-11-20)12-13-23(24)28(34)30(3)16-25(18)35-4/h12-14,18-21,25H,5-11,15-17H2,1-4H3,(H,29,32)/t18-,19-,25+/m1/s1	C28H41N3O5	499.643	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CCCCC4		chebi:24995		lincs	LSM-26704;	;formula	C28H41N3O5
chebi:78677				6-anilino-5,8-quinolinedione		C15H10N2O2	LY-83583	GXIJYWUWLNHKNW-UHFFFAOYSA-N	InChI=1S/C15H10N2O2/c18-13-9-12(17-10-5-2-1-3-6-10)15(19)11-7-4-8-16-14(11)13/h1-9,17H	O=C1C=C(Nc2ccccc2)C(=O)c2cccnc12	LY 83583	6-(Phenylamino)-5,8-quinolinedione	6-anilinoquinoline-5,8-dione	250.25210		chebi:25830		cas	91300-60-6;	;lincs	LSM-3393;	;pmid	8338131	1425959	2552329	9572303	2902213	10064158	22508834;	;formula	C15H10N2O2;	;reaxys	207004
chebi:68163				(+)-(8S,8'R)-9-acetoxy-4,4'-dihydroxy-3,3',5'-trimethoxylignan		TZDZTWKCXMIGJR-RDTXWAMCSA-N	InChI=1S/C23H30O7/c1-14(8-17-11-21(28-4)23(26)22(12-17)29-5)18(13-30-15(2)24)9-16-6-7-19(25)20(10-16)27-3/h6-7,10-12,14,18,25-26H,8-9,13H2,1-5H3/t14-,18-/m1/s1	C23H30O7	COc1cc(C[C@H](COC(C)=O)[C@H](C)Cc2cc(OC)c(O)c(OC)c2)ccc1O	418.48010	(2S,3R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutyl acetate		chebi:47622	chebi:51681		pmid	21627109;	;formula	C23H30O7;	;reaxys	21646981
chebi:118819				N-[2-[(2S,5S,6R)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-oxanecarboxamide		CC1=C(C(=NO1)C)NC(=O)N[C@H]2CC[C@H](O[C@H]2CO)CCNC(=O)C3CCOCC3	InChI=1S/C20H32N4O6/c1-12-18(13(2)30-24-12)23-20(27)22-16-4-3-15(29-17(16)11-25)5-8-21-19(26)14-6-9-28-10-7-14/h14-17,25H,3-11H2,1-2H3,(H,21,26)(H2,22,23,27)/t15-,16-,17-/m0/s1	C20H32N4O6	FADSLUGYRKRULA-ULQDDVLXSA-N	424.492				lincs	LSM-30268;	;formula	C20H32N4O6
chebi:74980				2-N-acetyl-alpha-D-glucosaminopyranosyl-(1->3)-2-N-acetyl-6-(5-aminopentyl phosphoryl)-alpha-D-glucosaminopyranosyl-(1->2)-(2R)-3-hydroxypropanoate dimer		1169.91300	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](COP(O)(=O)OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](COP(O)(=O)OCCCCCN)O[C@H](O[C@H](CO)C(O)=O)[C@@H]3O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)O[C@H](O[C@H](CO)C(O)=O)[C@@H]1O	C39H69N3O33P2	XCBIIXMNTTXMSM-VKJCAURSSA-N	InChI=1S/C39H69N3O33P2/c1-14(46)41-22-28(52)24(48)16(8-43)68-36(22)74-32-27(51)21(73-38(30(32)54)69-17(9-44)34(56)57)13-67-77(62,63)66-11-19-25(49)29(53)23(42-15(2)47)37(71-19)75-33-26(50)20(12-65-76(60,61)64-7-5-3-4-6-40)72-39(31(33)55)70-18(10-45)35(58)59/h16-33,36-39,43-45,48-55H,3-13,40H2,1-2H3,(H,41,46)(H,42,47)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,36-,37-,38+,39+/m1/s1				pmid	23836132;	;formula	C39H69N3O33P2
chebi:57451				dihydrofolate(2-)		N-(4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamate	OZRNSSUDZOLUSN-LBPRGKRZSA-L	InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t12-/m0/s1	dihydrofolate dianion	7,8-dihydrofolate	441.39750	Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)=Nc2c(=O)[nH]1	C19H19N7O6		chebi:67014	chebi:28965		formula	C19H19N7O6
chebi:38978		chebi:34038	chebi:33180		durene		1,2,4,5-Tetramethylbenzene	134.21816	1,2,4,5-tetramethylbenzene	C10H14	Cc1cc(C)c(C)cc1C	Durol	InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3	2,5-dimethyl-p-xylene	Durene	SQNZJJAZBFDUTD-UHFFFAOYSA-N		chebi:38977		wikipedia	Durene;	;beilstein	1903393;	;kegg	C14534;	;gmelin	101593;	;formula	C10H14	134.21816;	;cas	95-93-2;	;pmid	24315030	21319859	11530642;	;reaxys	1903393
chebi:89797				DG(20:3(8Z,11Z,14Z)/18:3(9Z,12Z,15Z)/0:0)		DAG(20:3/18:3)	Diacylglycerol(20:3n6/18:3n3)	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,39,42H,3-5,7,9-10,15-16,20,24-38H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,21-18-,23-22-/t39-/m0/s1	DAG(20:3w6/18:3w3)	C41H68O5	Diacylglycerol	Diglyceride	DG(20:3w6/18:3w3)	1-Homo-gamma-linolenoyl-2-alpha-linolenoyl-sn-glycerol	Diacylglycerol(20:3w6/18:3w3)	Diacylglycerol(20:3/18:3)	DEGJUZYBGJWSHM-YDXNJHLSSA-N	DG(38:6)	Diacylglycerol(38:6)	DG(20:3/18:3)	DAG(20:3n6/18:3n3)	DG(20:3n6/18:3n3)	1-Homo-g-linolenoyl-2-a-linolenoyl-sn-glycerol	(2S)-3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	640.977	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	DAG(38:6)		chebi:18035		hmdb	HMDB07482;	;pmid	20671299;	;formula	C41H68O5
chebi:4400				Dendrobine		263.376	Dendrobine	CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@@H]3CN(C)[C@H]2[C@]13C	InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12-,13-,14-,16+/m1/s1	C16H25NO2	RYAHJFGVOCZDEI-UFFNCVEVSA-N				cas	2115-91-5;	;kegg	C09943;	;knapsack	C00001970;	;formula	C16H25NO2
chebi:100192				2-[(2S,3S,6R)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(4-morpholinyl)propyl]acetamide		C21H30FN3O6S	InChI=1S/C21H30FN3O6S/c22-17-4-1-2-5-20(17)32(28,29)24-18-7-6-16(31-19(18)15-26)14-21(27)23-8-3-9-25-10-12-30-13-11-25/h1-2,4-7,16,18-19,24,26H,3,8-15H2,(H,23,27)/t16-,18-,19+/m0/s1	XLDWFJCTUAPIOT-YTQUADARSA-N	471.545	C1COCCN1CCCNC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3F		chebi:35358		lincs	LSM-11569;	;formula	C21H30FN3O6S
chebi:28288		chebi:20559	chebi:2044		5-chloro-3-methylcatechol		5-chloro-3-methylbenzene-1,2-diol	InChI=1S/C7H7ClO2/c1-4-2-5(8)3-6(9)7(4)10/h2-3,9-10H,1H3	5-chloro-3-methyl-1,2-benzenediol	Cc1cc(Cl)cc(O)c1O	158.58198	5-Chloro-3-methylcatechol	DEMKYMVOIBWYAM-UHFFFAOYSA-N	C7H7ClO2				cas	31934-88-0;	;beilstein	2327399;	;kegg	C03591;	;formula	C7H7ClO2
chebi:77176		chebi:77668		alpha-NADH(2-)		alpha-NADH	NC(=O)C1=CN(C=CC1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	BOPGDPNILDQYTO-OPDHFMQKSA-L	InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-2/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1	C21H27N7O14P2	663.42620				metacyc	CPD-16006;	;formula	663.42620	C21H27N7O14P2
chebi:89685				DG(20:4(5Z,8Z,11Z,14Z)/18:1(11Z)/0:0)		Diacylglycerol	DAG(20:4/18:1)	Diglyceride	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22-23,27,29,39,42H,3-10,12,15,18,20-21,24-26,28,30-38H2,1-2H3/b13-11-,16-14-,19-17-,23-22-,29-27-/t39-/m0/s1	DG(38:5)	1-Arachidonoyl-2-vaccenoyl-sn-glycerol	DG(20:4n6/18:1n7)	Diacylglycerol(20:4w6/18:1w7)	Diacylglycerol(20:4n6/18:1n7)	Diacylglycerol(38:5)	DG(20:4w6/18:1w7)	DAG(38:5)	DAG(20:4w6/18:1w7)	(2S)-3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	642.993	JUFRUXYUYTWCEP-QISYXKOFSA-N	DG(20:4/18:1)	DAG(20:4n6/18:1n7)	Diacylglycerol(20:4/18:1)	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])O	C41H70O5		chebi:18035		hmdb	HMDB07507;	;pmid	20671299;	;formula	C41H70O5
chebi:90282				N(1),N(12)-diethylspermine		BE-3-4-3	N(1), N(12)-diethylspermine	C14H34N4	258.447	N(1),N(12)-bis(ethyl)spermine	PGMIWVSHZMWSSI-UHFFFAOYSA-N	1,12-Besm	N(CCCNCC)CCCCNCCCNCC	N,N'-bis[3-(ethylamino)propyl]butane-1,4-diamine	Be-3-4-3	InChI=1S/C14H34N4/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2/h15-18H,3-14H2,1-2H3	N1,N12-bis(ethyl)spermine				cas	61345-84-4;	;pmid	11485561	9115288	12737625	7577929	11313919;	;formula	C14H34N4;	;reaxys	6475489
chebi:95687				N-[[(4R,5R)-8-(2-cyclopropylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzamide		514.611	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CC3)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO	C27H31FN2O5S	VIOYSSVCFLGZJY-WYEJZRMESA-N	InChI=1S/C27H31FN2O5S/c1-18-15-30(19(2)17-31)36(33,34)26-12-11-21(10-9-20-7-8-20)13-24(26)35-25(18)16-29(3)27(32)22-5-4-6-23(28)14-22/h4-6,11-14,18-20,25,31H,7-8,15-17H2,1-3H3/t18-,19+,25+/m1/s1				lincs	LSM-7066;	;formula	C27H31FN2O5S
chebi:36064				taxane		DKPFODGZWDEEBT-QFIAKTPHSA-N	InChI=1S/C20H36/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h14-18H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,20+/m1/s1	(4R-(4alpha,4abeta,6alpha,9alpha,10alpha,12aalpha))-tetradecahydro-4,9,12a,13,13-pentamethyl-6,10-methanobenzocyclodecene	276.49984	[H][C@]12CC[C@@H](C)[C@]([H])(CC[C@]3(C)CCC[C@@H](C)[C@@]3([H])C1)C2(C)C	(4R,4aR,6S,9R,10S,12aR)-tetradecahydro-4,9,12a,13,13-pentamethyl-6,10-methanobenzocyclodecene	C20H36	taxane				cas	1605-68-1;	;formula	C20H36
chebi:129010				4-[[(6R,7R,8S)-8-(hydroxymethyl)-2-oxo-7-[4-(3-pyridinyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-4-yl]methyl]benzoic acid methyl ester		C27H27N3O4	UKHLHKFXXKIOBA-BFLUCZKCSA-N	457.522	InChI=1S/C27H27N3O4/c1-34-27(33)21-6-4-18(5-7-21)14-29-15-23-26(24(17-31)30(23)25(32)16-29)20-10-8-19(9-11-20)22-3-2-12-28-13-22/h2-13,23-24,26,31H,14-17H2,1H3/t23-,24+,26+/m0/s1	COC(=O)C1=CC=C(C=C1)CN2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CN=CC=C5				lincs	LSM-40562;	;formula	C27H27N3O4
chebi:69480				2-methyl-6-pentadecyl-2,3,4,5-tetrahydropyridine		CCCCCCCCCCCCCCCC1=NC(C)CCC1	C21H41N	307.55690	YMZAXCVACZXRMD-UHFFFAOYSA-N	InChI=1S/C21H41N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20(2)22-21/h20H,3-19H2,1-2H3				pmid	21905650;	;formula	C21H41N
chebi:119740				N-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridinecarboxamide		C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC=CC=N3)Br)[C@H](C)CO	GYAQMILCNYFRMN-IYOUNJFTSA-N	C21H25BrN4O4	477.352	InChI=1S/C21H25BrN4O4/c1-13-10-26(14(2)12-27)20(28)16-8-15(22)9-24-19(16)30-18(13)11-25(3)21(29)17-6-4-5-7-23-17/h4-9,13-14,18,27H,10-12H2,1-3H3/t13-,14+,18-/m0/s1		chebi:25529		lincs	LSM-31184;	;formula	C21H25BrN4O4
chebi:106894				(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		525.724	InChI=1S/C31H47N3O4/c1-23-19-34(24(2)22-35)31(36)28-18-27(32(4)5)15-16-29(28)38-25(3)12-10-11-17-37-30(23)21-33(6)20-26-13-8-7-9-14-26/h7-9,13-16,18,23-25,30,35H,10-12,17,19-22H2,1-6H3/t23-,24-,25+,30-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	C31H47N3O4	OPCOPDBCCFUTHV-INVAMZEASA-N		chebi:24995		lincs	LSM-18248;	;formula	C31H47N3O4
chebi:109367				(4-methyl-1-piperazinyl)-(2-thieno[3,2-b][1]benzothiolyl)methanone		C16H16N2OS2	InChI=1S/C16H16N2OS2/c1-17-6-8-18(9-7-17)16(19)14-10-13-15(21-14)11-4-2-3-5-12(11)20-13/h2-5,10H,6-9H2,1H3	CN1CCN(CC1)C(=O)C2=CC3=C(S2)C4=CC=CC=C4S3	HQGSYTHDYZFBEW-UHFFFAOYSA-N	316.444				lincs	LSM-20765;	;formula	C16H16N2OS2
chebi:24274				glucosaminylphosphodolichol		glucosaminylphosphodolichols		chebi:23875	chebi:26185		formula	
chebi:35611				berbine		BRLDZKPJJNASGG-UHFFFAOYSA-N	235.32362	C1Cc2ccccc2C2Cc3ccccc3CN12	berbine	InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2	C17H17N	5,8,13,13a-tetrahydro-6H-dibenzo[a,g]quinolizine				cas	483-49-8;	;beilstein	86068;	;formula	C17H17N
chebi:119527				(2S)-2-[(4R,5S)-8-(3-methoxyphenyl)-4-methyl-5-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		RUWJTSGBQQPZMY-PBDKAQRYSA-N	C28H35N3O5S	525.662	InChI=1S/C28H35N3O5S/c1-20-16-31(21(2)19-32)37(33,34)28-9-8-24(23-6-5-7-25(14-23)35-4)15-26(28)36-27(20)18-30(3)17-22-10-12-29-13-11-22/h5-15,20-21,27,32H,16-19H2,1-4H3/t20-,21+,27-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO		chebi:51683		lincs	LSM-30974;	;formula	C28H35N3O5S
chebi:72840				1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46)/p-1/b13-11-,18-17-/t37-,38+/m0/s1	(2S)-2,3-dihydroxypropyl (2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphate	ATBOMIWRCZXYSZ-WLGRLVTESA-M	C40H74O10P	2-linoleoyl-1-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)	1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)	745.98330	PG(16:0/18:2(9Z,12Z))		chebi:64716		formula	C40H74O10P
chebi:88652				3,4-Hexanedione		CCC(C(CC)=O)=O	InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3	114.143	KVFQMAZOBTXCAZ-UHFFFAOYSA-N	Diethyl diketone	3,4-Hexandione	Dipropionyl	Bipropionyl	C6H10O2	hexane-3,4-dione	FEMA 3168		chebi:51869		cas	4437-51-8;	;hmdb	HMDB31492;	;pmid	17314143;	;formula	C6H10O2
chebi:7351				N(4)-acetyl-L-2,4-diaminobutyric acid		N-Acetyl-L-2,4-diaminobutyrate	N-Acetyl-L-2,4-diaminobutanoate	CC(=O)NCC[C@H](N)C(O)=O	160.17116	YLZRFVZUZIJABA-YFKPBYRVSA-N	(2S)-4-(acetylamino)-2-aminobutanoic acid	N-gamma-Acetyldiaminobutyrate	C6H12N2O3	InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1		chebi:22160		beilstein	2247855;	;kegg	C06442;	;formula	C6H12N2O3
chebi:124242				N-[(2R,3R)-2-[[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		577.672	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@H](C)CO	RPGMWKJTPRPOSY-DVHCVUMVSA-N	InChI=1S/C31H39N5O6/c1-19-16-36(20(2)18-37)29(39)15-24-14-25(32-28(38)13-23-9-7-6-8-10-23)11-12-26(24)41-27(19)17-35(5)31(40)33-30-21(3)34-42-22(30)4/h6-12,14,19-20,27,37H,13,15-18H2,1-5H3,(H,32,38)(H,33,40)/t19-,20-,27+/m1/s1	C31H39N5O6		chebi:22160		lincs	LSM-35684;	;formula	C31H39N5O6
chebi:101651				2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-pyridinylmethyl)acetamide		397.468	C22H27N3O4	InChI=1S/C22H27N3O4/c1-25(2)15-6-7-19-17(9-15)18-10-16(28-20(13-26)22(18)29-19)11-21(27)24-12-14-5-3-4-8-23-14/h3-9,16,18,20,22,26H,10-13H2,1-2H3,(H,24,27)/t16-,18-,20+,22+/m0/s1	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=N4	PSRJUTPUZRNONK-FDGCKHTNSA-N				lincs	LSM-13014;	;formula	C22H27N3O4
chebi:131101				2-[(3S,6aS,8R,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-phenylphenyl)methyl]acetamide		InChI=1S/C31H33FN2O5/c32-27-9-5-4-8-26(27)31(37)34-18-24(35)19-38-20-29-28(34)15-14-25(39-29)16-30(36)33-17-21-10-12-23(13-11-21)22-6-2-1-3-7-22/h1-13,24-25,28-29,35H,14-20H2,(H,33,36)/t24-,25+,28-,29+/m0/s1	C1C[C@H]2[C@@H](COC[C@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@H]1CC(=O)NCC4=CC=C(C=C4)C5=CC=CC=C5	C31H33FN2O5	532.604	BXOTZZVYBQJZTC-YDEMYLEWSA-N				lincs	LSM-42649;	;formula	C31H33FN2O5
chebi:94591				9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid ethyl ester		HQMNCQVAMBCHCO-UHFFFAOYSA-N	InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3	C23H30O3	354.483	CCOC(=O)C=C(C)C=CC=C(C)C=CC1=C(C(=C(C=C1C)OC)C)C		chebi:16179		lincs	LSM-5491;	;formula	C23H30O3
chebi:69120		chebi:10040		withaferin A		C28H38O6	InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1	DBRXOUCRJQVYJQ-CKNDUULBSA-N	(4beta,5beta,6beta,22R)-4,27-dihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione	C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO)C(=O)O1	470.59770	4beta,27-dihydroxy-1-oxo-5beta,6beta-epoxywitha-2,24-dienolide	Withaferin A		chebi:15734	chebi:35681	chebi:32955	chebi:74716	chebi:18946	chebi:51689		wikipedia	Withaferin_A;	;kegg	C08841;	;formula	C28H38O6;	;cas	5119-48-2;	;patent	WO2010053655	WO2010030395;	;pmid	22989414	22935676	23821767	22098611	23318585	23107437	23129310;	;knapsack	C00003676;	;reaxys	6284722
chebi:119668				3-cyclopentyl-1-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@@H]1CN(C)C(=O)NC4CCCC4)[C@H](C)CO	C26H36N4O5S	AOAVRGNJVMAOBU-XLNZFTOWSA-N	516.655	InChI=1S/C26H36N4O5S/c1-18-15-30(19(2)17-31)36(33,34)25-11-10-20(21-7-6-12-27-14-21)13-23(25)35-24(18)16-29(3)26(32)28-22-8-4-5-9-22/h6-7,10-14,18-19,22,24,31H,4-5,8-9,15-17H2,1-3H3,(H,28,32)/t18-,19+,24+/m0/s1		chebi:35618		lincs	LSM-31114;	;formula	C26H36N4O5S
chebi:31010				mycarose		3-Epi-axenose	InChI=1S/C7H14O4/c1-5(9)6(10)7(2,11)3-4-8/h4-6,9-11H,3H2,1-2H3/t5-,6-,7+/m0/s1	JYAQWANEOPJVEY-LYFYHCNISA-N	[H]C([H])(C=O)[C@@](C)(O)[C@@]([H])(O)[C@]([H])(C)O	C7H14O4	162.18366	2,6-dideoxy-3-C-methyl-L-ribo-hexose				cas	6032-92-4;	;formula	C7H14O4
chebi:92004				1-cyano-2-(2-methylbutan-2-yl)-3-(3-pyridinyl)guanidine		C12H17N5	231.297	HKZNADVVGXKQDL-UHFFFAOYSA-N	InChI=1S/C12H17N5/c1-4-12(2,3)17-11(15-9-13)16-10-6-5-7-14-8-10/h5-8H,4H2,1-3H3,(H2,15,16,17)	CCC(C)(C)N=C(NC#N)NC1=CN=CC=C1				lincs	LSM-1975;	;formula	C12H17N5
chebi:77146				ginsenoside C-K		(3beta,12beta)-3,12-dihydroxydammar-24-en-20-yl beta-D-glucopyranoside	622.87270	InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,44-31-30(42)29(41)28(40)23(19-37)43-31)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(39)32(3,4)24(33)12-17-34(25,35)6/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1	20beta-(beta-D-glucopyranosyloxy)dammar-24-ene-3beta,12beta-diol	ginsenoside C-K	C36H62O8	ginsenoside compound K	FVIZARNDLVOMSU-IRFFNABBSA-N	CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C		chebi:36836	chebi:22798		metacyc	CPD-15450;	;patent	WO2008034328	KR20110087900	KR20110057895	WO2010045787	US2011212909	KR20110073699	KR20110113228;	;pmid	23774035	21586309	18050731	19202288	16931427	24117771	23497352	18179546	17268094	22007540	22426808	23254888	23013417	20979019	20969919	23370854;	;formula	C36H62O8;	;reaxys	5785005
chebi:61144				(Z)-2-methylpropanal oxime		(1Z)-N-hydroxy-2-methylpropan-1-imine	(Z)-isobutyraldehyde oxime	87.12040	InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3-	SYJPAKDNFZLSMV-HYXAFXHYSA-N	C4H9NO	[H]\\C(C(C)C)=N\\O	(Z)-2-methylpropionaldehyde oxime	(Z)-isobutyraldoxime	isobutyraldehyde (Z)-oxime	(Z)-2-methylpropionaldoxime		chebi:17502		reaxys	1720116;	;formula	C4H9NO
chebi:101525				LSM-12888		C26H27N5O5	489.524	InChI=1S/C26H27N5O5/c1-29(2)26(35)22-18(14-32)21-13-30-20(23(22)31(21)25(34)19-12-27-10-11-28-19)9-8-17(24(30)33)15-4-6-16(36-3)7-5-15/h4-12,18,21-23,32H,13-14H2,1-3H3/t18-,21-,22+,23+/m0/s1	CN(C)C(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)OC)[C@H]1N2C(=O)C5=NC=CN=C5)CO	BKGRDMUHEKXYSB-XSEFMFLKSA-N				lincs	LSM-12888;	;formula	C26H27N5O5
chebi:119370				LSM-30819		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C29H34N2O5S/c1-21-17-31(22(2)19-32)29(33)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-36-28(21)18-30(3)37(34,35)24-12-5-4-6-13-24/h4-16,21-22,28,32H,17-20H2,1-3H3/t21-,22+,28-/m1/s1	C29H34N2O5S	NAOMOBPLTHOCBW-RZIGYZOXSA-N	522.658		chebi:35358		lincs	LSM-30819;	;formula	C29H34N2O5S
chebi:43379				S-ISOPROPYL-ISOTHIOUREA		InChI=1S/C4H10N2S/c1-3(2)7-4(5)6/h3H,1-2H3,(H3,5,6)	118.20168	S-ISOPROPYL-ISOTHIOUREA	[H]\\N=C(\\SC([H])(C([H])([H])[H])C([H])([H])[H])N([H])[H]	1-methylethyl imidothiocarbamate	XSSNABKEYXKKMK-UHFFFAOYSA-N	C4H10N2S				lincs	LSM-15203;	;pdbechem	IPU;	;formula	C4H10N2S
chebi:111675				(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	494.455	InChI=1S/C25H33Cl2N3O3/c1-16-12-30(17(2)15-31)25(32)19-7-6-8-22(28(3)4)24(19)33-23(16)14-29(5)13-18-9-10-20(26)21(27)11-18/h6-11,16-17,23,31H,12-15H2,1-5H3/t16-,17+,23-/m1/s1	VYDAAMPIABWJJO-SAHWJRBASA-N	C25H33Cl2N3O3		chebi:23697		lincs	LSM-23089;	;formula	C25H33Cl2N3O3
chebi:126199				(1R)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-N-propyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		CCCNC(=O)N1CC2(CCN(CC2)S(=O)(=O)CC)C3=C([C@@H]1CO)NC4=C3C=CC(=C4)OC	478.607	RSITXVLTPUXVES-IBGZPJMESA-N	InChI=1S/C23H34N4O5S/c1-4-10-24-22(29)27-15-23(8-11-26(12-9-23)33(30,31)5-2)20-17-7-6-16(32-3)13-18(17)25-21(20)19(27)14-28/h6-7,13,19,25,28H,4-5,8-12,14-15H2,1-3H3,(H,24,29)/t19-/m0/s1	C23H34N4O5S				lincs	LSM-37766;	;formula	C23H34N4O5S
chebi:15468		chebi:41614	chebi:14124	chebi:23642	chebi:11793	chebi:4436		3'-dephospho-CoA		Dephospho-CoA	Dephosphocoenzyme A	adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	KDTSHFARGAKYJN-IBOSZNHHSA-N	InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1	687.55550	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS	C21H35N7O13P2S		chebi:37096		kegg	C00882;	;ecmdb	ECMDB01373;	;hmdb	HMDB01373;	;ymdb	YMDB00664;	;formula	C21H35N7O13P2S;	;cas	3633-59-8;	;drugbank	DB03170;	;pmid	4880;	;knapsack	C00007257
chebi:63208				2-hydroxy-dATP		C10H16N5O13P3	d(isoGTP)	InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1	2'-deoxyisoguanosine triphosphate	2-HO-dATP	UOACBPRDWRDEHJ-KVQBGUIXSA-N	2'-deoxy-2-hydroxyadenosine 5'-(tetrahydrogen triphosphate)	2'-deoxy-2-hydroxyadenosine triphosphate	Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1	2'-deoxy-2-oxo-3-hydroadenosine 5'-(tetrahydrogen triphosphate)	507.18100	2-OH-dATP		chebi:37042		reaxys	8372094	9455763;	;formula	C10H16N5O13P3;	;pmid	11756418	10373420
chebi:78343				1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine(1-)		InChI=1S/C44H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,35,37,41-42H,3-10,12,14-16,18,20-21,23,25-27,29,31-34,36,38-40,45H2,1-2H3,(H,47,48)(H,49,50)/p-1/b13-11-,19-17-,24-22-,30-28-,37-35-/t41-,42+/m1/s1	1-(1Z-octadecenyl)-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoserine(1-)	C44H77NO9P	1-(1Z-octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine	(2S,8R,14Z,17Z,20Z,23Z)-2-azaniumyl-8-{[(1Z)-octadec-1-en-1-yloxy]methyl}-5-oxido-10-oxo-4,6,9-trioxa-5-phosphanonacosa-14,17,20,23-tetraen-1-oate 5-oxide	795.05780	CCCCCCCCCCCCCCCC\\C=C/OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	SLORVBLJZVLUCO-IRWABPSZSA-M		chebi:78355		formula	C44H77NO9P
chebi:6370				Lamtidine		InChI=1S/C18H28N6O/c1-23-18(21-17(19)22-23)20-9-6-12-25-16-8-5-7-15(13-16)14-24-10-3-2-4-11-24/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H3,19,20,21,22)	Cn1nc(N)nc1NCCCOc1cccc(CN2CCCCC2)c1	344.455	C18H28N6O	NRIGRKAXOLMTSK-UHFFFAOYSA-N	Lamtidine				cas	73278-54-3;	;kegg	C11804;	;formula	C18H28N6O
chebi:18430		chebi:19160	chebi:768	chebi:11331		3-hydroxy-16-methoxy-2,3-dihydrotabersonine		methyl 3beta-hydroxy-16-methoxy-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate	C22H28N2O4	MLIQIRKAHMVCDD-MMGCJVFTSA-N	16-Methoxy-2,3-dihydro-3-hydroxytabersonine	16-methoxy-2,3-dihydro-3-hydroxytabersonine	384.46880	[H][C@@]12Nc3cc(OC)ccc3[C@@]11CCN3CC=C[C@@](CC)(C[C@]2(O)C(=O)OC)[C@@]13[H]	InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/t17-,18+,20+,21+,22-/m1/s1		chebi:25248	chebi:26878		kegg	C04578;	;formula	C22H28N2O4
chebi:121970				2-(benzenesulfonylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione		OJZAFKHSOAGNHE-UHFFFAOYSA-N	InChI=1S/C20H20O5S/c1-25-16-9-7-14(8-10-16)15-11-19(21)18(20(22)12-15)13-26(23,24)17-5-3-2-4-6-17/h2-10,15,18H,11-13H2,1H3	C20H20O5S	372.437	COC1=CC=C(C=C1)C2CC(=O)C(C(=O)C2)CS(=O)(=O)C3=CC=CC=C3		chebi:35358		lincs	LSM-33413;	;formula	C20H20O5S
chebi:34229				2,3-dinor-8-epi-prostaglandin F1alpha		5-{(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl}pentanoic acid	2,3-Dinor-8-iso prostaglandin F1alpha	2,3-Dinor-8-iso PGF1alpha	C18H32O5	(13E,15S)-9alpha,11alpha,15-trihydroxy-2,3-dinor-8beta-prost-13-en-1-oic acid	InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1	328.44368	XHHYJZGDOMKLEE-RLDLTEIJSA-N	CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@H]1CCCCC(O)=O		chebi:26347		kegg	C14795;	;reaxys	9954057;	;formula	C18H32O5;	;lipid_maps_instance	LMFA03010154
chebi:69763				Euonymine		C38H47NO18	805.77570	PBFGAFDJVQAMRS-MNPNNVDDSA-N	InChI=1S/C38H47NO18/c1-16-17(2)33(46)56-30-28(52-20(5)42)32(55-23(8)45)37(15-49-18(3)40)31(54-22(7)44)27(51-19(4)41)25-29(53-21(6)43)38(37,36(30,10)48)57-35(25,9)14-50-34(47)24-12-11-13-39-26(16)24/h11-13,16-17,25,27-32,48H,14-15H2,1-10H3/t16-,17-,25+,27+,28-,29+,30-,31+,32-,35-,36-,37-,38-/m0/s1	(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R,25R)-20-(Acetoxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0[1,20].0[3,23].0[7,12]]pentacosa-7,9,11-trien e-18,19,21,22,24-pentayl pentaacetate	[H][C@]12OC(=O)[C@@H](C)[C@H](C)c3ncccc3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@@]3([H])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)O		chebi:37668		cas	33458-82-1;	;pmid	21634414;	;formula	C38H47NO18
chebi:84653				beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer(d18:1/16:0)		InChI=1S/C87H151N5O42/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(103)49(92-60(108)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44-123-80-71(115)70(114)73(58(42-97)125-80)127-81-72(116)78(74(59(43-98)126-81)128-79-64(91-48(6)102)69(113)66(110)55(39-94)124-79)134-87(84(121)122)37-53(106)63(90-47(5)101)77(133-87)68(112)57(41-96)130-86(83(119)120)36-52(105)62(89-46(4)100)76(132-86)67(111)56(40-95)129-85(82(117)118)35-51(104)61(88-45(3)99)75(131-85)65(109)54(107)38-93/h31,33,49-59,61-81,93-98,103-107,109-116H,7-30,32,34-44H2,1-6H3,(H,88,99)(H,89,100)(H,90,101)(H,91,102)(H,92,108)(H,117,118)(H,119,120)(H,121,122)/b33-31+/t49-,50+,51-,52-,53-,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,65+,66-,67+,68+,69+,70+,71+,72+,73+,74-,75+,76+,77+,78+,79-,80+,81-,85+,86+,87-/m0/s1	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	1939.13810	C87H151N5O42	GT2-d18:1/16:0	(2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-1-yl (6R)-5-(acetylamino)-6-[(1S,2R)-2-({(6R)-5-(acetylamino)-6-[(1S,2R)-2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-b-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	VEQIRBNQLSOJBN-WQAKHMPDSA-N		chebi:36541		formula	C87H151N5O42;	;lipid_maps_instance	LMSP0601AO01
chebi:60294				testosterone (Z)-3-(O-carboxymethyl)oxime		361.47510	VDYLVWGBLQNNAW-VLXQCQHTSA-N	[H][C@@]12CCC3=C\\C(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=N/OCC(O)=O	(Z)-testosterone-3-CMO	InChI=1S/C21H31NO4/c1-20-9-7-14(22-26-12-19(24)25)11-13(20)3-4-15-16-5-6-18(23)21(16,2)10-8-17(15)20/h11,15-18,23H,3-10,12H2,1-2H3,(H,24,25)/b22-14-/t15-,16-,17-,18-,20-,21-/m0/s1	C21H31NO4	syn-testosterone-3-CMO	({[(3Z)-17beta-hydroxyandrost-4-en-3-ylidene]amino}oxy)acetic acid		chebi:60297		beilstein	2422114;	;pmid	10400384;	;formula	C21H31NO4
chebi:79270				bhos#40		JFATZVZKPLWHAI-HWRPZNHGSA-N	3R-hydroxy-22-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-docosanoic acid	InChI=1S/C28H54O7/c1-23-25(30)22-26(31)28(35-23)34-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-24(29)21-27(32)33/h23-26,28-31H,2-22H2,1H3,(H,32,33)/t23-,24+,25+,26+,28+/m0/s1	(3R)-22-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxydocosanoic acid	502.72420	C28H54O7	C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O		chebi:61355	chebi:25384		smid	bhos%2340;	;pmid	22239548;	;formula	C28H54O7
chebi:36616				quinoxaline		benzo[a]pyrazine	benzopyrazine	benzoparadiazine	1,4-benzodiazine	130.14672	1,4-diazanaphthalene	c1ccc2nccnc2c1	InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H	C8H6N2	1,4-naphthyridine	quinoxaline	Chinoxalin	XSCHRSMBECNVNS-UHFFFAOYSA-N		chebi:36624		wikipedia	Quinoxaline;	;beilstein	109351;	;kegg	C18575;	;formula	C8H6N2;	;gmelin	82755;	;cas	91-19-0;	;pmid	24328679	24476762	16406213	27349448;	;reaxys	109351
chebi:52102				biotin-valyl-alanyl-aspartyl-fluoromethyl ketone		biotin-valyl-alanyl-aspartyl-fluoromethylketone	biotinyl-VAD-FMK	InChI=1S/C23H36FN5O7S/c1-11(2)19(22(35)25-12(3)21(34)26-13(8-18(32)33)15(30)9-24)28-17(31)7-5-4-6-16-20-14(10-37-16)27-23(36)29-20/h11-14,16,19-20H,4-10H2,1-3H3,(H,25,35)(H,26,34)(H,28,31)(H,32,33)(H2,27,29,36)/t12-,13-,14-,16-,19-,20-/m0/s1	biotinyl-Val-Ala-Asp-CH2F	N-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-valyl-N-[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]-L-alaninamide	[H][C@]12CS[C@@H](CCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CF)[C@@]1([H])NC(=O)N2	NENCFBUASFVKCT-NYLVQANASA-N	545.62500	biotin-VAD-FMK	C23H36FN5O7S		chebi:47923		formula	C23H36FN5O7S
chebi:72191				phosphatidylserine O-36:1(1-)		phosphatidylserine(O-36:1)	C42H81NO9P	775.0676	PS(O-36:1)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	PS O-36:1		chebi:68490		formula	C42H81NO9P
chebi:127017				N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C27H35N3O5S	513.651	ZXOCSHLRVHMIRD-RLSLOFABSA-N	InChI=1S/C27H35N3O5S/c1-19-16-30(20(2)18-31)36(33,34)26-9-8-23(22-6-4-5-7-22)15-24(26)35-25(19)17-29(3)27(32)14-21-10-12-28-13-11-21/h6,8-13,15,19-20,25,31H,4-5,7,14,16-18H2,1-3H3/t19-,20-,25-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@@H](C)CO		chebi:35618		lincs	LSM-38580;	;formula	C27H35N3O5S
chebi:93815				5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methylpenta-2,4-dienoic acid		C15H20O4	JLIDBLDQVAYHNE-UHFFFAOYSA-N	CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C	264.317	InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)				lincs	LSM-4347;	;formula	C15H20O4
chebi:39210				spinosyn insecticide		spinosyn insecticides		chebi:39209		formula	
chebi:89485				5-Hydroxydopamine		3,4,5-Trihydroxyphenethylamine	169.178	C8H11NO3	5-(2-Aminoethyl)1,2,3-Benzenetriol	LCAINUZZHIZKKS-UHFFFAOYSA-N	5-(2-Aminoethyl)benzene-1,2,3-triol	5-(2-Aminoethyl)-Pyrogallol	OC1=C(O)C=C(CCN)C=C1O	InChI=1S/C8H11NO3/c9-2-1-5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,1-2,9H2	3,4,5-Trihydroxyphenylethylamine	5-(2-aminoethyl)benzene-1,2,3-triol		chebi:33567		cas	1927-04-4;	;hmdb	HMDB04817;	;pmid	8255370;	;formula	C8H11NO3
chebi:125331				5-[(2-fluorophenoxy)methyl]-N-(4-methyl-2-thiazolyl)-2-furancarboxamide		CC1=CSC(=N1)NC(=O)C2=CC=C(O2)COC3=CC=CC=C3F	RGUDQFXDXGWERA-UHFFFAOYSA-N	InChI=1S/C16H13FN2O3S/c1-10-9-23-16(18-10)19-15(20)14-7-6-11(22-14)8-21-13-5-3-2-4-12(13)17/h2-7,9H,8H2,1H3,(H,18,19,20)	332.351	C16H13FN2O3S		chebi:35618		lincs	LSM-36803;	;formula	C16H13FN2O3S
chebi:108640				1-[[(2R,3R)-9-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C35H45N5O5	InChI=1S/C35H45N5O5/c1-23-20-40(24(2)22-41)33(42)19-26-18-28(37-34(43)36-27-12-5-4-6-13-27)16-17-31(26)45-32(23)21-39(3)35(44)38-30-15-9-11-25-10-7-8-14-29(25)30/h7-11,14-18,23-24,27,32,41H,4-6,12-13,19-22H2,1-3H3,(H,38,44)(H2,36,37,43)/t23-,24-,32+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	ICEMUJZXENLAMO-LFQYBHLRSA-N	615.764				lincs	LSM-20039;	;formula	C35H45N5O5
chebi:129440				LSM-40991		USUYHJGFHZZIFO-JRFVFWCSSA-N	CN1CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(CC4(CCCCC4)CC1=O)C)C#N)OC	InChI=1S/C28H39N3O5/c1-30-15-12-21-10-11-23(34-3)24(36-21)18-35-26-20(17-29)8-7-9-22(26)27(33)31(2)19-28(16-25(30)32)13-5-4-6-14-28/h7-9,21,23-24H,4-6,10-16,18-19H2,1-3H3/t21-,23-,24+/m1/s1	C28H39N3O5	497.627		chebi:35618		lincs	LSM-40991;	;formula	C28H39N3O5
chebi:117435				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C32H34N2O5/c35-19-29-32-27(26-15-24(12-13-28(26)39-32)34-31(37)14-20-6-7-20)16-25(38-29)17-30(36)33-18-21-8-10-23(11-9-21)22-4-2-1-3-5-22/h1-5,8-13,15,20,25,27,29,32,35H,6-7,14,16-19H2,(H,33,36)(H,34,37)/t25-,27-,29+,32+/m0/s1	NKIFYSADZLZERH-JSENQENOSA-N	526.624	C32H34N2O5	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6				lincs	LSM-28884;	;formula	C32H34N2O5
chebi:109420				N-[2-(1-phenylethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanesulfonamide		InChI=1S/C19H22N4O2S/c1-14(15-6-4-3-5-7-15)22-10-11-23-18-9-8-16(21-26(2,24)25)12-17(18)20-19(23)13-22/h3-9,12,14,21H,10-11,13H2,1-2H3	370.470	GLKOCNVIMGSYIJ-UHFFFAOYSA-N	C19H22N4O2S	CC(C1=CC=CC=C1)N2CCN3C(=NC4=C3C=CC(=C4)NS(=O)(=O)C)C2		chebi:35358		lincs	LSM-20818;	;formula	C19H22N4O2S
chebi:82872				(S)-econazole		InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m1/s1	Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1	LEZWWPYKPKIXLL-GOSISDBHSA-N	1-[(2S)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole	381.68400	C18H15Cl3N2O		chebi:82873		reaxys	21389136;	;formula	C18H15Cl3N2O
chebi:92561				(8R)-13-methoxy-7-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,14-diol		LEWKYIVLAXKZAS-CQSZACIVSA-N	CN1CCC2=C3[C@H]1CC4=C(C3=CC(=C2)O)C(=C(C=C4)OC)O	InChI=1S/C18H19NO3/c1-19-6-5-11-7-12(20)9-13-16(11)14(19)8-10-3-4-15(22-2)18(21)17(10)13/h3-4,7,9,14,20-21H,5-6,8H2,1-2H3/t14-/m1/s1	297.349	C18H19NO3				lincs	LSM-2702;	;formula	C18H19NO3
chebi:48700				5beta-cholestane-3alpha,7alpha,24-triol		C27H48O3	VDKSIHRRZLCAGD-RESWAWEDSA-N	5beta-cholestan-3alpha,7alpha,24-triol	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C	5beta-cholestane-3alpha,7alpha,24-triol	420.66822	InChI=1S/C27H48O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1		chebi:36835		formula	C27H48O3;	;lipid_maps_instance	LMST04030022
chebi:72547				Ins-1-P-Cer(d18:0/16:0)(1-)		ZIRQNJUXZWGHLD-FLTMMBLOSA-M	inositol-P-ceramide-A (18:0/16:0)	IPC-A (C16)	IPC-1 (C16)	C40H79NO11P	inositol-P-ceramide-A (C16)	781.02970	(2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	InChI=1S/C40H80NO11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(42)32(31-51-53(49,50)52-40-38(47)36(45)35(44)37(46)39(40)48)41-34(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,35-40,42,44-48H,3-31H2,1-2H3,(H,41,43)(H,49,50)/p-1/t32-,33+,35-,36-,37+,38+,39+,40-/m0/s1	IPC-A 18:0/16:0	CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC		chebi:75476	chebi:64941		formula	C40H79NO11P
chebi:16725		chebi:884		2,3-dihydroxy-p-cumic acid		2,3-Dihydroxy-p-cumate	196.19988	CC(C)c1ccc(C(O)=O)c(O)c1O	ZHDLAGPONFNQMZ-UHFFFAOYSA-N	2,3-dihydroxy-4-(propan-2-yl)benzoic acid	2,3-dihydroxy-4-isopropylbenzoic acid	2,3-dihydroxy-4-(1-methylethyl)benzoic acid	C10H12O4	InChI=1S/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)	4-isopropyl-o-pyrocatechuic acid		chebi:23778		cas	19420-61-2;	;beilstein	2722152;	;kegg	C06580;	;formula	C10H12O4
chebi:18184		chebi:19895	chebi:1392	chebi:1393	chebi:11703		3,5,3'-triiodothyropyruvic acid		3,5,3'-Triiodophenylpyruvate	InChI=1S/C15H9I3O5/c16-9-6-8(1-2-12(9)19)23-14-10(17)3-7(4-11(14)18)5-13(20)15(21)22/h1-4,6,19H,5H2,(H,21,22)	3,5,3'-Triiodothyropyruvate	C15H9I3O5	649.94237	3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-oxopropanoic acid	OC(=O)C(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1	3-[4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-oxopropanoate	UZLGNJCPGBOQIB-UHFFFAOYSA-N				kegg	C11138	C03832;	;formula	C15H9I3O5
chebi:107008				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		LFCBJIZGBQWHQM-XJVVAVADSA-N	InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27+,33+/m1/s1	C35H46N4O5	602.765	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-18362;	;formula	C35H46N4O5
chebi:23133				chlorobenzoate		chlorobenzoates		chebi:22718		
chebi:65150				beta-D-Galp3S-(1->3-)-alpha-D-GalpNAc		463.41200	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O	C14H25NO14S	2-acetamido-2-deoxy-3-O-(3-O-sulfo-beta-D-galactopyranosyl)-alpha-D-galactopyranose	InChI=1S/C14H25NO14S/c1-4(18)15-7-11(8(19)5(2-16)26-13(7)22)28-14-10(21)12(29-30(23,24)25)9(20)6(3-17)27-14/h5-14,16-17,19-22H,2-3H2,1H3,(H,15,18)(H,23,24,25)/t5-,6-,7-,8+,9+,10-,11-,12+,13+,14+/m1/s1	3-O-sulfo-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosamine	[3OSO3]Galbeta1-3GalNAcalpha	JWSDQIUWYOEXRI-DFCCJNKBSA-N	beta-D-Gal3S-(1->3-)-alpha-D-GalNAc	3-O-sulfo-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose		chebi:37909		pmid	19443021	25568069;	;formula	C14H25NO14S
chebi:65244				zeinoxanthin		3-Hydroxy-alpha-carotene	C40H56O	552.87200	CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C	(3R,6'R)-beta,epsilon-caroten-3-ol	InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1	NBZANZVJRKXVBH-NHWXEJKLSA-N	(3R,6'R)-beta,epsilon-Caroten-3-ol				cas	24480-38-4;	;kegg	C08590;	;formula	C40H56O;	;agr	IND23279956	IND43773139	IND44089448	IND43848538;	;pmid	16076119	8837513	3230117	14432452	16492736	16076118	22519635	3771449	18466360;	;knapsack	C00003770
chebi:126764				(2R,3S)-8-(1-cyclohexenyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		481.603	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC(=CC=C4)F)[C@@H](C)CO	InChI=1S/C28H36FN3O3/c1-19-15-32(20(2)18-33)28(34)25-13-23(22-9-5-4-6-10-22)14-30-27(25)35-26(19)17-31(3)16-21-8-7-11-24(29)12-21/h7-9,11-14,19-20,26,33H,4-6,10,15-18H2,1-3H3/t19-,20-,26-/m0/s1	C28H36FN3O3	AVFCLOVKAROERI-DYLHXGEVSA-N				lincs	LSM-38327;	;formula	C28H36FN3O3
chebi:80956				Eudistomin H		InChI=1S/C15H12BrN3/c16-9-3-4-12-11(8-9)10-5-7-18-15(14(10)19-12)13-2-1-6-17-13/h3-5,7-8,19H,1-2,6H2	BJVWSKGRRKQZGZ-UHFFFAOYSA-N	314.18000	C15H12BrN3	Brc1ccc2[nH]c3c(nccc3c2c1)C1=NCCC1				cas	88704-44-3;	;kegg	C17168;	;knapsack	C00026548;	;formula	C15H12BrN3
chebi:38708				thiomalate(1-)		C4H5O4S		chebi:35695		formula	C4H5O4S
chebi:80835				Isoarborinol		InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1	C30H50O	VWYANPOOORUCFJ-MBVQSDBHSA-N	426.71740	CC(C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C				cas	5532-41-2;	;kegg	C16973;	;formula	C30H50O
chebi:61744				beta-chamigrene		CC1=CCC2(CC1)C(=C)CCCC2(C)C	WLNGPDPILFYWKF-UHFFFAOYSA-N	204.35110	InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3	3,7,7-trimethyl-11-methylidenespiro[5.5]undec-2-ene	C15H24				formula	C15H24
chebi:74868				Trp-Asp		N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(O)=O	L-tryptophyl-L-aspartic acid	L-Trp-L-Asp	WD	319.31260	C15H17N3O5	InChI=1S/C15H17N3O5/c16-10(14(21)18-12(15(22)23)6-13(19)20)5-8-7-17-11-4-2-1-3-9(8)11/h1-4,7,10,12,17H,5-6,16H2,(H,18,21)(H,19,20)(H,22,23)/t10-,12-/m0/s1	PEEAINPHPNDNGE-JQWIXIFHSA-N	tryptophylaspartic acid	Tryptophyl-Aspartate		chebi:46761		hmdb	HMDB29079;	;reaxys	14870206;	;formula	C15H17N3O5
chebi:129879				N-(2-aminophenyl)-4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-[4-(2-thiazolyl)phenyl]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@H]1CN(C)CC5=CC=C(C=C5)C(=O)NC6=CC=CC=C6N)[C@@H](C)CO	InChI=1S/C40H42N6O5S/c1-25-21-46(26(2)24-47)40(50)31-7-6-10-34(44-38(49)29-15-17-30(18-16-29)39-42-19-20-52-39)36(31)51-35(25)23-45(3)22-27-11-13-28(14-12-27)37(48)43-33-9-5-4-8-32(33)41/h4-20,25-26,35,47H,21-24,41H2,1-3H3,(H,43,48)(H,44,49)/t25-,26-,35-/m0/s1	C40H42N6O5S	UIWHTZIAIXNFGN-UXVOWUFOSA-N	718.866		chebi:22702		lincs	LSM-41430;	;formula	C40H42N6O5S
chebi:95322				4-[(2R)-2-[(1R,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione		InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11+,12+/m0/s1	C[C@H]1C[C@@H](C(=O)[C@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C	YPHMISFOHDHNIV-GAIPPQHRSA-N	281.348	C15H23NO4				lincs	LSM-6678;	;formula	C15H23NO4
chebi:84855				2-hydroxynonadecanoic acid		InChI=1S/C19H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22/h18,20H,2-17H2,1H3,(H,21,22)	PYNCEZHRMYECCB-UHFFFAOYSA-N	2-hydroxynonadecanoic acid	CCCCCCCCCCCCCCCCCC(O)C(O)=O	314.50320	C19H38O3		chebi:10283		reaxys	1791729;	;formula	C19H38O3;	;lipid_maps_instance	LMFA01050071
chebi:63078				praseodymium acetate		Pr(III) acetate	InChI=1S/3C2H4O2.Pr/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3	praseodymium(III) acetate	Praseodymium(3+) acetate	[Pr+3].CC([O-])=O.CC([O-])=O.CC([O-])=O	318.03970	C6H9O6Pr	KPXRPRLCONABEG-UHFFFAOYSA-K	Acetic acid, praseodymium(3+) salt (3:1)				cas	6192-12-7;	;reaxys	3693606;	;formula	C6H9O6Pr
chebi:110749				2-methoxy-N-[(4R,7S,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		513.627	PWYLLXJABFYBFY-UNVFRBQDSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3OC	InChI=1S/C28H39N3O6/c1-19-14-31(15-21-9-7-8-10-24(21)35-5)20(2)17-37-25-12-11-22(29-27(32)18-34-4)13-23(25)28(33)30(3)16-26(19)36-6/h7-13,19-20,26H,14-18H2,1-6H3,(H,29,32)/t19-,20+,26-/m0/s1	C28H39N3O6		chebi:24995		lincs	LSM-22193;	;formula	C28H39N3O6
chebi:16510		chebi:11836	chebi:20079		3-hydroxypropionate		C3H5O3	InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/p-1	OCCC([O-])=O	3-Hydroxypropionate	beta-hydroxypropionate	3-hydroxypropanoate	89.07000	ALRHLSYJTWAHJZ-UHFFFAOYSA-M		chebi:36059		beilstein	3903725;	;kegg	C01013;	;gmelin	324424;	;formula	C3H5O3;	;reaxys	3903725
chebi:105596				N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanamide		353.310	CCSC1=NN=C(S1)NC(=O)C(C)(C(F)(F)F)C(F)(F)F	C9H9F6N3OS2	InChI=1S/C9H9F6N3OS2/c1-3-20-6-18-17-5(21-6)16-4(19)7(2,8(10,11)12)9(13,14)15/h3H2,1-2H3,(H,16,17,19)	CACIMFREAFKQBY-UHFFFAOYSA-N				lincs	LSM-16959;	;formula	C9H9F6N3OS2
chebi:110476				N-[(1R,3S,4aS,9aR)-3-[2-(dimethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C24H26N2O7/c1-26(2)22(28)10-15-9-17-16-8-14(4-6-18(16)33-23(17)21(11-27)32-15)25-24(29)13-3-5-19-20(7-13)31-12-30-19/h3-8,15,17,21,23,27H,9-12H2,1-2H3,(H,25,29)/t15-,17-,21+,23+/m0/s1	C24H26N2O7	CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5	OYAAAFLFGWLAPV-SSTRHAATSA-N	454.473				lincs	LSM-21923;	;formula	C24H26N2O7
chebi:77827				2-arylethylammomium(1+)		[NH3+]CC[*]	C2H7NR	2-arylethylamine				formula	C2H7NR
chebi:6643				Magnolol		C18H18O2	VVOAZFWZEDHOOU-UHFFFAOYSA-N	InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2	266.335	Magnolol	Oc1ccc(CC=C)cc1-c1cc(CC=C)ccc1O				cas	528-43-8;	;kegg	C10651;	;knapsack	C00000591;	;formula	C18H18O2
chebi:85262				N-(tetradecanoyl)ethanolamine		InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)17-14-15-18/h18H,2-15H2,1H3,(H,17,19)	C16H33NO2	N-(2-hydroxyethyl)tetradecanamide	N-(tetradecanoyl)-ethanolamine	Comperlan MM	JHIXEZNTXMFXEK-UHFFFAOYSA-N	N-(myristoyl)ethanolamine	Loramine MY 228	myristoyl-EA	271.43870	N-tetradecanoylethanolamine	N-(2-hydroxyethyl)myristamide	myristic monoethanolamide	AM 3165	tetradecanoyl ethanolamide	myristoyl-ethanolamine	N-myristoylethanolamine	NAE14:0	myristamide MEA	myristoyl ethanolamide	monoethanolamine myristic acid condensate	CCCCCCCCCCCCCC(=O)NCCO	myristoyl monoethanolamide		chebi:15897	chebi:85283		cas	142-58-5;	;reaxys	513003;	;formula	C16H33NO2;	;lipid_maps_instance	LMFA08040042
chebi:86554				3-morpholinopropylamine		4-(3-aminopropyl)-morpholine	InChI=1S/C7H16N2O/c8-2-1-3-9-4-6-10-7-5-9/h1-8H2	NCCCN1CCOCC1	N-(3-Aminopropyl)morpholine	C7H16N2O	4-Morpholinepropylamine	3-(4-morpholinyl)-1-propanamine	UIKUBYKUYUSRSM-UHFFFAOYSA-N	3-(morpholin-4-yl)propan-1-amine	144.21470	1-Amino-3-morpholinopropane	3-morpholinopropan-1-amine				cas	123-00-2;	;reaxys	105104;	;formula	C7H16N2O;	;pmid	6157666
chebi:129030				3-[4-[(6R,7S,8R)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]-N,N-dimethylbenzamide		461.554	NXDZZIAGJJMBGZ-LSQMVHIFSA-N	InChI=1S/C27H31N3O4/c1-28(2)26(33)21-8-4-7-20(13-21)17-9-11-18(12-10-17)25-22-14-29(27(34)19-5-3-6-19)15-24(32)30(22)23(25)16-31/h4,7-13,19,22-23,25,31H,3,5-6,14-16H2,1-2H3/t22-,23-,25-/m0/s1	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5CCC5	C27H31N3O4				lincs	LSM-40582;	;formula	C27H31N3O4
chebi:132769				sodium fluorate		89.986	sodium fluorate	F([O-])(=O)=O.[Na+]	InChI=1S/FO3.Na/c2-1(3)4;/q-1;+1	KQXSEYBRDDKLOC-UHFFFAOYSA-N	FNaO3	NaFO3				formula	FNaO3
chebi:71167				N-benzoylalanine		dl-N-Benzoylalanine	UAQVHNZEONHPQG-UHFFFAOYSA-N	methylhippuric acid	InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)	193.19920	benzoylalanine	Benzoyl-DL-alanine	alpha-methylhippuric acid	CC(NC(=O)c1ccccc1)C(O)=O	N-Benzoyl-DL-alanine	C10H11NO3		chebi:51569		cas	1205-02-3;	;reaxys	643664;	;formula	C10H11NO3;	;pmid	22770225	4053389
chebi:76704				pseudoguaianolide		pseudoguaianolides		chebi:37667		formula	
chebi:68781				chaetomanone		[H]OC1C([H])C(C([H])C2C1C(=O)[C@@]1(O[H])C(=O)[C@@]3([H])C4C(O[H])C5C(O[C@](C(=O)OC([H])([H])[H])(C([H])([H])C5=O)[C@@]5([H])OC(=O)C([H])([H])C5([H])[H])C([H])C4C([H])([H])[C@@]1(C([H])=C3[H])C2=O)C([H])([H])[H]	C31H36O12	InChI=1S/C31H36O12/c1-12-7-15-22(16(32)8-12)27(38)31(40)26(37)14-5-6-29(31,25(15)36)10-13-9-18-23(24(35)21(13)14)17(33)11-30(43-18,28(39)41-2)19-3-4-20(34)42-19/h5-6,12-16,18-19,21-24,32,35,40H,3-4,7-11H2,1-2H3/t12?,13?,14-,15?,16?,18?,19+,21?,22?,23?,24?,29+,30-,31+/m1/s1	ZVLQJGNLXSDFDN-IYFFJJEWSA-N	600.61030				chemspider	2278588;	;pmid	12357398;	;formula	C31H36O12
chebi:28635		chebi:19667	chebi:11763	chebi:11580		2-isopropylmalic acid		3-carboxy-3-hydroxyisocaproic acid	176.167	C7H12O5	alpha-isopropylmalic acid	InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)	C(C(=O)O)C(C(=O)O)(O)C(C)C	2-hydroxy-2-(propan-2-yl)butanedioic acid	alpha-isopropylmalate	2-hydroxy-2-isopropylsuccinic acid	2-hydroxy-2-(1-methylethyl)butanedioic acid	3-carboxy-3-hydroxy-4-methylpentanoic acid	BITYXLXUCSKTJS-UHFFFAOYSA-N		chebi:35692	chebi:61355	chebi:52618		cas	3237-44-3;	;pmid	22770225	17439666;	;formula	C7H12O5;	;reaxys	1707897
chebi:17297		chebi:22135	chebi:13500	chebi:9840		UDP-sugar		UDP-monosaccharide	C9H13N2O12P2R	UDP-sugars	UDP-sugar				kegg	C05227;	;formula	C9H13N2O12P2R
chebi:57270				N,N-dihydroxy-L-tyrosinate		212.17940	N,N-dihydroxy-L-tyrosine	QPHSFUGCBGILSS-QMMMGPOBSA-M	ON(O)[C@@H](Cc1ccc(O)cc1)C([O-])=O	InChI=1S/C9H11NO5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)/p-1/t8-/m0/s1	(2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanoate	C9H10NO5	N,N-dihydroxy-L-tyrosinate		chebi:33558		formula	C9H10NO5
chebi:78088				tetratriacontahexaenoate		C34H55O2	[O-]C([*])=O	tetratriacontahexaenoate	495.7993		chebi:76567	chebi:58950		formula	C34H55O2
chebi:93430				6-[(2-fluorophenyl)methyl]-2,4-dimethyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone		IEWYEWDDQWYJLU-UHFFFAOYSA-N	InChI=1S/C17H14FN3OS/c1-10-7-14-16(23-10)12-8-19-21(17(22)15(12)20(14)2)9-11-5-3-4-6-13(11)18/h3-8H,9H2,1-2H3	C17H14FN3OS	327.378	CC1=CC2=C(S1)C3=C(N2C)C(=O)N(N=C3)CC4=CC=CC=C4F				lincs	LSM-3830;	;formula	C17H14FN3OS
chebi:49285				trans-hex-3-enoic acid		trans-Hex-3-ensaeure	hex-3t-enoic acid	InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+	(3E)-3-Hexenoic acid	CC\\C=C\\CC(O)=O	XXHDAWYDNSXJQM-ONEGZZNKSA-N	114.14240	(E)-3-Hexenoic acid	6:1, n-3 trans	(3E)-hex-3-enoic acid	trans-3-Hexenoic acid	C6H10O2	3-trans-hexenoic acid	C6:1, n-3 trans		chebi:49283		beilstein	1700862;	;cas	1577-18-0;	;reaxys	1700862;	;formula	C6H10O2;	;lipid_maps_instance	LMFA01030009
chebi:150				(-)-isodihydrocarveol		(1R,2R,5S)-5-isopropenyl-2-methylcyclohexanol	(1R,2R,4S)-Iso-dihydrocarveol	154.24932	C[C@@H]1CC[C@@H](C[C@H]1O)C(C)=C	(1R,2R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol	C10H18O	(1R,2R,4S)-p-menth-8-en-2-ol	KRCZYMFUWVJCLI-KXUCPTDWSA-N	(1R,2R,4S)-isodihydrocarveol	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1		chebi:50215		kegg	C11411;	;formula	C10H18O;	;beilstein	2433199;	;reaxys	2433199;	;pmid	18164872;	;metacyc	CPD-10032
chebi:8368				precocene I		7-methoxy-2,2-dimethylchromene	Precocene I	2,2-dimethyl-7-methoxy-2H-1-benzopyran	C12H14O2	Precocene 1	CPTJXGLQLVPIGP-UHFFFAOYSA-N	6-demethoxyageratochromene	7-methoxy-2,2-dimethyl-2H-chromene	COc1ccc2C=CC(C)(C)Oc2c1	190.23836	PRICOCENE I	InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3	2,2-dimethyl-2H-chromen-7-yl methyl ether		chebi:35618		cas	17598-02-6;	;kegg	C09017;	;formula	C12H14O2;	;agr	IND44337359;	;beilstein	133917;	;reaxys	133917;	;knapsack	C00002439;	;pmid	21741958	11705333	6713597	17262477	3797775
chebi:64466				benzenediazonium		benzenediazonium cation	InChI=1S/C6H5N2/c7-8-6-4-2-1-3-5-6/h1-5H/q+1	N#[N+]c1ccccc1	benzenediazonium	C6H5N2	benzeneazo	phenyldiazonium	105.11730	CIZVQWNPBGYCGK-UHFFFAOYSA-N				cas	2684-02-8;	;pmid	13912955	21210680	22401292	21559535;	;formula	C6H5N2
chebi:52949				cis,cis-1-O-(1,9-octadecadienyl)-2-O-stearoylglycerol		QYZMEQIXKKGYKR-CHAYHAMRSA-N	C39H74O4	CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO\\C=C/CCCCCC\\C=C/CCCCCCCC	1-hydroxy-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propan-2-yl octadecanoate	InChI=1S/C39H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-37-38(36-40)43-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,33,35,38,40H,3-16,18,20-32,34,36-37H2,1-2H3/b19-17-,35-33-	607.00250		chebi:77305		beilstein	4594477;	;formula	C39H74O4
chebi:33081				acenaphthylene		InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H	HXGDTGSAIMULJN-UHFFFAOYSA-N	C12H8	c1cc2C=Cc3cccc(c1)c23	cyclopenta[de]naphthalene	152.19192	acenaphthylene				wikipedia	Acenaphthylene;	;beilstein	774092;	;gmelin	102938;	;formula	C12H8;	;cas	208-96-8;	;pmid	17824537	24631927;	;reaxys	774092
chebi:100210				LSM-11587		C26H23FN2O6	InChI=1S/C26H23FN2O6/c1-35-15-8-6-14(7-9-15)16-10-11-20-23-22(26(33)34)18(13-30)21(12-28(20)24(16)31)29(23)25(32)17-4-2-3-5-19(17)27/h2-11,18,21-23,30H,12-13H2,1H3,(H,33,34)/t18-,21-,22+,23+/m0/s1	478.470	COC1=CC=C(C=C1)C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4C(=O)C5=CC=CC=C5F)CN3C2=O)CO)C(=O)O	HJRLJVUTEJWJEN-XSEFMFLKSA-N				lincs	LSM-11587;	;formula	C26H23FN2O6
chebi:393747				3,4-dichlorophenoxyacetic acid		InChI=1S/C8H6Cl2O3/c9-6-2-1-5(3-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)	OC(=O)COc1ccc(Cl)c(Cl)c1	(3,4-dichlorophenoxy)acetic acid	C8H6Cl2O3	3,4-DA	SNYRXHULAWEECU-UHFFFAOYSA-N	221.03700		chebi:23152		cas	588-22-7;	;reaxys	1969638;	;formula	C8H6Cl2O3
chebi:97229				N-[(2R,4aR,12aR)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-methoxybenzamide		C28H33N3O6	IGRBOWQNYYEHHT-PFATUAPWSA-N	InChI=1S/C28H33N3O6/c1-31-23-11-10-21(14-26(32)29-15-17-3-4-17)37-25(23)16-36-24-12-7-19(13-22(24)28(31)34)30-27(33)18-5-8-20(35-2)9-6-18/h5-9,12-13,17,21,23,25H,3-4,10-11,14-16H2,1-2H3,(H,29,32)(H,30,33)/t21-,23-,25+/m1/s1	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)OC)CC(=O)NCC5CC5	507.579		chebi:22702		lincs	LSM-8608;	;formula	C28H33N3O6
chebi:84219				11-nitro-1-undecene		QSFROPSPQWQTKU-UHFFFAOYSA-N	C11H21NO2	omega-nitroundecylene	InChI=1S/C11H21NO2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2	[O-][N+](=O)CCCCCCCCCC=C	11-nitroundec-1-ene	199.28990				reaxys	1817581;	;formula	C11H21NO2;	;pmid	25518943
chebi:110242				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		C24H30N2O7S	YUJPPMQDMPRDFH-HLPIXKIESA-N	InChI=1S/C24H30N2O7S/c1-3-9-25-23(28)13-17-12-20-19-10-15(7-8-21(19)33-24(20)22(14-27)32-17)26-34(29,30)18-6-4-5-16(11-18)31-2/h4-8,10-11,17,20,22,24,26-27H,3,9,12-14H2,1-2H3,(H,25,28)/t17-,20+,22+,24-/m1/s1	490.571	CCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)OC		chebi:35358		lincs	LSM-21691;	;formula	C24H30N2O7S
chebi:76653				(2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,13Z,16Z,19Z,22Z,25Z)-octacosa-2,13,16,19,22,25-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C49H78N7O17P3S	(2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-coenzyme A	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1162.16700	InChI=1S/C49H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,28-29,36-38,42-44,48,59-60H,4,7,10,13,16,19-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/b6-5-,9-8-,12-11-,15-14-,18-17-,29-28+/t38-,42-,43-,44+,48-/m1/s1	ALJKNJFIRAHTKQ-SXPOZTQLSA-N		chebi:61910	chebi:51006		formula	C49H78N7O17P3S
chebi:125300				LSM-36771		LZTPXYPEJJPIML-HIFRSBDPSA-N	InChI=1S/C17H21NO3/c1-13-8-4-3-7-11-18-16(19)15(12-21-17(13)20)14-9-5-2-6-10-14/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H,18,19)/t13-,15+/m1/s1	C17H21NO3	287.354	C[C@@H]1CC=CCCNC(=O)[C@@H](COC1=O)C2=CC=CC=C2		chebi:24995		lincs	LSM-36771;	;formula	C17H21NO3
chebi:115458				2-[1-(4-chlorophenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-sulfanylidene-4-imidazolidinyl]-N-(4-fluorophenyl)acetamide		InChI=1S/C24H20ClFN4O2S/c25-17-1-7-20(8-2-17)30-23(32)21(15-22(31)28-19-5-3-18(26)4-6-19)29(24(30)33)14-11-16-9-12-27-13-10-16/h1-10,12-13,21H,11,14-15H2,(H,28,31)	C24H20ClFN4O2S	ZYOPHNLIMLMZHQ-UHFFFAOYSA-N	482.960	C1=CC(=CC=C1NC(=O)CC2C(=O)N(C(=S)N2CCC3=CC=NC=C3)C4=CC=C(C=C4)Cl)F				lincs	LSM-26915;	;formula	C24H20ClFN4O2S
chebi:27403		chebi:1701	chebi:20225		3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA		3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA	1200.17000	3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-coenzyme A	InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29-,30+,31+,32?,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1	C48H80N7O20P3S	[H][C@@](C)(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C	SZBMUAIJWNJARR-LUAYSRQUSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}		chebi:23197		kegg	C05448;	;formula	C48H80N7O20P3S
chebi:90940				N-acetyl-L-phosphinothricin(2-)		N([C@@H](CCP(=O)(C)[O-])C([O-])=O)C(C)=O	221.148	N-acetyl-L-phosphinothricin	C7H12NO5P	(2S)-2-acetamido-4-(methylphosphinato)butanoate	VZVQOWUYAAWBCP-LURJTMIESA-L	InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)/p-2/t6-/m0/s1		chebi:58879		metacyc	CPD-9999;	;formula	C7H12NO5P;	;pmid	21950770
chebi:127141				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C21H29N3O5/c25-16-11-24(21(27)15-2-1-7-22-10-15)18-6-5-17(29-19(18)13-28-12-16)8-20(26)23-9-14-3-4-14/h1-2,7,10,14,16-19,25H,3-6,8-9,11-13H2,(H,23,26)/t16-,17+,18-,19+/m1/s1	C21H29N3O5	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CN=CC=C3)O)O[C@@H]1CC(=O)NCC4CC4	403.473	FNQQCFRHHZKPJJ-HCXYKTFWSA-N		chebi:26420	chebi:33859		lincs	LSM-38703;	;formula	C21H29N3O5
chebi:85468				1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-)		InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)24(21(29)23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/p-3/t17-,20-,21+,22-,23-,24+,25+/m1/s1	1,2-dioctanoyl-sn-glycero-3-phospho-(1-D-myo-inositol-4-phosphate)	C25H45O16P2	663.56440	SNIQYSSXZJPPEL-LKTRINTESA-K	(2R)-2,3-bis(octanoyloxy)propyl (1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonatooxy)cyclohexyl phosphate	CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC		chebi:58178		formula	C25H45O16P2
chebi:126503				(5R,8R)-8-[(4-methoxyphenyl)methyl]-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		InChI=1S/C20H28N4O3/c1-14(2)19-12-27-13-24-17(11-21-23-24)7-6-16(20(25)22-19)10-15-4-8-18(26-3)9-5-15/h4-5,8-9,11,14,16,19H,6-7,10,12-13H2,1-3H3,(H,22,25)/t16-,19+/m1/s1	GXBDVNURWIBSDR-APWZRJJASA-N	CC(C)[C@@H]1COCN2C(=CN=N2)CC[C@@H](C(=O)N1)CC3=CC=C(C=C3)OC	C20H28N4O3	372.462		chebi:51683		lincs	LSM-38067;	;formula	C20H28N4O3
chebi:93181				1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-4-quinolinyl)urea		YBLWOZUPHDKFOT-UHFFFAOYSA-N	InChI=1S/C18H16ClN3O2/c1-11-9-15(13-5-3-4-6-14(13)20-11)21-18(23)22-16-10-12(19)7-8-17(16)24-2/h3-10H,1-2H3,(H2,20,21,22,23)	C18H16ClN3O2	CC1=NC2=CC=CC=C2C(=C1)NC(=O)NC3=C(C=CC(=C3)Cl)OC	341.792				lincs	LSM-3505;	;formula	C18H16ClN3O2
chebi:68725				mollicellin L		InChI=1S/C22H20O7/c1-10(2)6-15(25)19-12(4)20-17(8-16(19)27-5)28-21-13(9-23)14(24)7-11(3)18(21)22(26)29-20/h6-9,24H,1-5H3	396.39000	COc1cc2Oc3c(C=O)c(O)cc(C)c3C(=O)Oc2c(C)c1C(=O)C=C(C)C	SEGGMMXRZJRNCN-UHFFFAOYSA-N	3-hydroxy-7-methoxy-1,9-dimethyl-8-(3-methylbut-2-enoyl)-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-4-carbaldehyde	C22H20O7		chebi:76224	chebi:35618	chebi:75939	chebi:17478	chebi:51689		chemspider	24654422;	;reaxys	19895964;	;formula	C22H20O7;	;pmid	19663417
chebi:128859				(6S,7S,8S)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-[oxo(2-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		417.501	InChI=1S/C25H27N3O3/c1-17(2)6-5-7-18-9-11-19(12-10-18)24-21-14-27(15-23(30)28(21)22(24)16-29)25(31)20-8-3-4-13-26-20/h3-4,8-13,17,21-22,24,29H,6,14-16H2,1-2H3/t21-,22-,24+/m1/s1	PXGCQOQEEDCUOW-AKFKNWHVSA-N	C25H27N3O3	CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=CC=N4				lincs	LSM-40411;	;formula	C25H27N3O3
chebi:31485				Difluprednate		508.552	Difluprednate	InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1	WYQPLTPSGFELIB-JTQPXKBDSA-N	C27H34F2O7	CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)COC(C)=O		chebi:50477		cas	23674-86-4;	;kegg	D01266	C12695;	;formula	C27H34F2O7
chebi:119975				1-methoxy-10H-acridin-9-one		NSKBTSFWBPFPMI-UHFFFAOYSA-N	COC1=CC=CC2=C1C(=O)C3=CC=CC=C3N2	C14H11NO2	InChI=1S/C14H11NO2/c1-17-12-8-4-7-11-13(12)14(16)9-5-2-3-6-10(9)15-11/h2-8H,1H3,(H,15,16)	225.243				lincs	LSM-31418;	;formula	C14H11NO2
chebi:84163				anthocyanidin 3-O-(6-O-malonyl-beta-D-glucoside) betaine		an anthocyanidin 3-O-(6-O-malonyl-beta-D-glucoside)	O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@@H]1O	C24H20O13R2				formula	C24H20O13R2
chebi:111058				N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C30H45N3O6S	InChI=1S/C30H45N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h6-8,12-15,17,22-24,29,31,34H,9-11,16,18-21H2,1-5H3/t22-,23+,24+,29+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3	575.762	OJAAEAMCTGSNOQ-MSCBGTKOSA-N		chebi:24995		lincs	LSM-22501;	;formula	C30H45N3O6S
chebi:77021				cellobionic acid		4-O-beta-D-glucopyranosyl-D-gluconic acid	C12H22O12	OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O	358.29590	JYTUSYBCFIZPBE-ZNLUKOTNSA-N	4-O-beta-D-glucosyl-D-gluconic acid	beta-D-glucosyl-(1->4)-D-gluconic acid	beta-D-glucopyranosyl-(1->4)-D-gluconic acid	InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1	Maltobionic acid		chebi:33720		cas	534-41-8;	;agr	IND23333198;	;reaxys	95054;	;formula	C12H22O12;	;pmid	4803827	22546481	19184595	5789873
chebi:100100				(2S,3S,3aR,9bR)-1-acetyl-N-[3-(dimethylamino)propyl]-7-(3-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		CC(=O)N1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC(=CC=C4)F)[C@@H]([C@H]1C(=O)NCCCN(C)C)CO	C25H31FN4O4	KVNOQKWAHHZEJM-RLBLXZPPSA-N	470.537	InChI=1S/C25H31FN4O4/c1-15(32)30-22-19(20(14-31)23(30)24(33)27-10-5-11-28(2)3)13-29-21(22)9-8-18(25(29)34)16-6-4-7-17(26)12-16/h4,6-9,12,19-20,22-23,31H,5,10-11,13-14H2,1-3H3,(H,27,33)/t19-,20-,22+,23-/m0/s1				lincs	LSM-11479;	;formula	C25H31FN4O4
chebi:31357				Carboxymethylcellulose cellulose carboxymethyl ether		Carboxymethylcellulose cellulose carboxymethyl ether	C6H12O6.C2H4O2	Carmellose				cas	9000-11-7;	;kegg	D01544;	;formula	C6H12O6.C2H4O2
chebi:70762				all-trans-retinyl linoleate		Retinyl linoleate	Retinol linoleate	XJKITIOIYQCXQR-SCUNHAKFSA-N	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C	O(15)-[(9Z,12Z)-octadeca-9,12-dienoyl]retinol	(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (9Z,12Z)-octadec-9,12-enoate	C38H60O2	InChI=1S/C38H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h11-12,14-15,22,24-25,28-30H,7-10,13,16-21,23,26-27,31-32H2,1-6H3/b12-11-,15-14-,25-22+,29-28+,33-24+,34-30+	O-linoleoyl-all-trans-retinol	Retinol, (Z,Z)-9,12-octadecadienoate	548.88180		chebi:35748		cas	631-89-0;	;pmid	11879787	12701068	2611253	15936702	15929634	19817120	3080638	8157860	2318596	9368804	11236082	1397791	3229120	6827385	9920938;	;formula	C38H60O2;	;reaxys	11145000
chebi:125520				(5S)-5-(7-benzofuranyl)-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol		C19H18ClNO2	RUSANBIFMAXXSJ-MRXNPFEDSA-N	CN1CCC2=CC(=C(C=C2[C@H](C1)C3=CC=CC4=C3OC=C4)O)Cl	InChI=1S/C19H18ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,6,8-10,16,22H,5,7,11H2,1H3/t16-/m1/s1	327.805				lincs	LSM-37030;	;formula	C19H18ClNO2
chebi:66052				hyemaloside C		C40H30O23	Oc1ccc(O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c(O)cc4C(=O)O[C@H]3[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1	(11aR,13S,14R,15S,15aR)-2,3,4,5,6,7-hexahydroxy-13-(4-hydroxyphenoxy)-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecine-14,15-diyl bis(3,4,5-trihydroxybenzoate)	InChI=1S/C40H30O23/c41-14-1-3-15(4-2-14)59-40-35(63-37(55)13-7-20(44)28(49)21(45)8-13)34(62-36(54)12-5-18(42)27(48)19(43)6-12)33-24(60-40)11-58-38(56)16-9-22(46)29(50)31(52)25(16)26-17(39(57)61-33)10-23(47)30(51)32(26)53/h1-10,24,33-35,40-53H,11H2/t24-,33-,34+,35-,40-/m1/s1	BIUWKTLZFMHRQE-RYQQTUIDSA-N	878.65240		chebi:37576	chebi:22798		pmid	18763827;	;formula	C40H30O23;	;reaxys	19205164
chebi:53421				poly(oxymethylene) macromolecule		(CH2O)n	Formaldehyde polymer	Poly-s-trioxane	polyoxymethylene	Polyformaldehyde	poly(oxymethylene)	poly(oxymethylene)s	polyoxymethylenes	Polytrioxane		chebi:53536		beilstein	1209228;	;cas	9002-81-7;	;formula	(CH2O)n
chebi:65036				didehydroagroclavine		didehydroagroclavine	(2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),3,5,9,12,14-hexaen-6-ium	[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C=C(C)C=[N+]2C	6,8-dimethyl-6,7,8,9-tetradehydroergolin-6-ium	237.31960	6,7-didehydroagroclavine	C16H17N2	InChI=1S/C16H17N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8-9,13,15,17H,7H2,1-2H3/q+1/t13-,15-/m1/s1	CATKRDCRCIXECQ-UKRRQHHQSA-N				pmid	21494745;	;formula	C16H17N2
chebi:3996		chebi:128119		cyclobenzaprine		Cyclobenzaprine	ciclobenzaprina	cyclobenzaprine	CN(C)CCC=C1c2ccccc2C=Cc2ccccc12	3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine	InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3	3-(5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine	C20H21N	JURKNVYFZMSNLP-UHFFFAOYSA-N	cyclobenzaprinum	(3-Dibenzo[a,d]cyclohepten-5-ylidene-propyl)-dimethyl-amine	N,N-dimethyl-5H-dibenzo(a,d)cycloheptene-Delta(5,gamma)-propylamine	275.38740				wikipedia	Cyclobenzaprine;	;beilstein	2126383;	;lincs	LSM-5537;	;kegg	D07758	C06931;	;formula	C20H21N	275.38740;	;drugbank	DB00924;	;cas	303-53-7;	;patent	GB858187;	;pmid	18027916	17725338
chebi:101407				2-[(3R,6aS,8R,10aS)-1-[(3-chlorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide		InChI=1S/C25H37ClN2O4/c26-20-8-4-7-19(11-20)14-28-15-21(29)16-31-17-24-23(28)10-9-22(32-24)12-25(30)27-13-18-5-2-1-3-6-18/h4,7-8,11,18,21-24,29H,1-3,5-6,9-10,12-17H2,(H,27,30)/t21-,22-,23+,24-/m1/s1	C25H37ClN2O4	UWGYAIIPASVTSB-JLLPCOHGSA-N	C1CCC(CC1)CNC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3CC4=CC(=CC=C4)Cl)O	465.026				lincs	LSM-12770;	;formula	C25H37ClN2O4
chebi:125313				N4-hydroxy-N1-methylbenzene-1,4-dicarboxamide		PVWFSNDIULQQLV-UHFFFAOYSA-N	CNC(=O)C1=CC=C(C=C1)C(=O)NO	InChI=1S/C9H10N2O3/c1-10-8(12)6-2-4-7(5-3-6)9(13)11-14/h2-5,14H,1H3,(H,10,12)(H,11,13)	C9H10N2O3	194.188		chebi:22702		lincs	LSM-36784;	;formula	C9H10N2O3
chebi:31457				decanal		n-decyl aldehyde	KSMVZQYAVGTKIV-UHFFFAOYSA-N	1-Decanal	decanaldehyde	Decanal	caprinaldehyde	[H]C(=O)CCCCCCCCC	n-decanal	1-decyl aldehyde	InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3	capraldehyde	n-decaldehyde	decanal	C10H20O	156.26520		chebi:35746		wikipedia	Decanal;	;kegg	C12307;	;formula	C10H20O;	;lipid_maps_instance	LMFA06000052;	;beilstein	1362530;	;patent	JP2002146386;	;metacyc	CPD-8490;	;knapsack	C00030099	C00030804;	;pmid	24444903	23513747	24491729;	;cas	112-31-2;	;hmdb	HMDB11623;	;gmelin	218612;	;reaxys	1362530
chebi:86456				1-tetracosyl-2-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-sn-glycero-3-phosphocholine		VRGNWJUPWGVJBS-LTKJNOFYSA-N	InChI=1S/C52H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,31,33,51H,6-8,10,12-14,16,18-20,22,24-30,32,34-50H2,1-5H3/b11-9-,17-15-,23-21-,33-31-/t51-/m1/s1	C52H98NO7P	PC(O-24:0/20:4(8Z,11Z,14Z,17Z))	CCCCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	(2R)-2-{[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy}-3-(tetracosyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	880.31080		chebi:36702	chebi:67084		formula	C52H98NO7P;	;lipid_maps_instance	LMGP01020254
chebi:123835				1-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C34H52N4O6	InChI=1S/C34H52N4O6/c1-23(2)35-34(41)36-28-13-16-31-30(18-28)33(40)38(25(4)22-39)19-24(3)32(43-17-9-8-10-26(5)44-31)21-37(6)20-27-11-14-29(42-7)15-12-27/h11-16,18,23-26,32,39H,8-10,17,19-22H2,1-7H3,(H2,35,36,41)/t24-,25+,26-,32-/m0/s1	JCVAFPCEYZSYDX-FBIDWWCOSA-N	612.801	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-35277;	;formula	C34H52N4O6
chebi:119613				LSM-31059		C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC4=C(C=C3)OCO4)C=CC5=CC=CC=C5)[C@H](C)CO	C31H33N3O6	LVQXARYEWHFWNX-GTNJKRJXSA-N	543.611	InChI=1S/C31H33N3O6/c1-20-16-34(21(2)18-35)31(37)25-13-23(10-9-22-7-5-4-6-8-22)15-32-29(25)40-28(20)17-33(3)30(36)24-11-12-26-27(14-24)39-19-38-26/h4-15,20-21,28,35H,16-19H2,1-3H3/t20-,21+,28-/m0/s1				lincs	LSM-31059;	;formula	C31H33N3O6
chebi:40306				N-[(1S)-3-methyl-1-(\{(4S)-3-oxo-1-[(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl\}carbamoyl)butyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide		InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1	5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ACID ((S)-3-METHYL-1-{(S)-3-OXO-1-[2-(3-PYRIDIN-2-YLPHENYL)ACETYL]AZEPAN-4-YLCARBAMOYL}BUTYL)AMIDE	709.83068	C40H47N5O7	KRMYDWCAHQJBOD-HEVIKAOCSA-N	N-[(1S)-3-methyl-1-({(4S)-3-oxo-1-[(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl}carbamoyl)butyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide	[H]N(C(=O)c1oc2c([H])c([H])c(OC([H])([H])C([H])([H])N3C([H])([H])C([H])([H])OC([H])([H])C3([H])[H])c([H])c2c1[H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)C([H])([H])N(C(=O)C([H])([H])c2c([H])c([H])c([H])c(c2[H])-c2nc([H])c([H])c([H])c2[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]		chebi:29347		pdbechem	750;	;formula	C40H47N5O7
chebi:28504		chebi:10523	chebi:23552		dTDP-D-glucuronate		thymidine 5'-[3-(D-glucopyranosyluronate) diphosphate]	C16H24N2O17P2	dTDP-D-glucuronate	WNUWWHMCMPDGLG-NESOPGPVSA-K	Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)O2)c(=O)[nH]c1=O	575.28874	InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/p-3/t6-,7+,8+,9-,10-,11+,12-,15?/m0/s1		chebi:33903		kegg	C06017;	;formula	C16H24N2O17P2
chebi:3087		chebi:65491		betulinic acid		456.70030	InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1	Betulinic acid	C30H48O3	Mairin	QGJZLNKBHJESQX-FZFNOLFKSA-N	[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O	3beta-hydroxylup-20(29)-en-28-oic acid		chebi:35868		wikipedia	Betulinic_acid;	;kegg	C08619;	;hmdb	HMDB30094;	;formula	456.70030	C30H48O3;	;lipid_maps_instance	LMPR0106140004;	;cas	472-15-1;	;patent	US2012237629	RU2458933	RU2445317;	;pmid	8176401	15083202	20075711	14595673	7489361;	;knapsack	C00003741;	;reaxys	2711110
chebi:70132				Stemofuran R		YGZZMWPIMILKPS-UHFFFAOYSA-N	328.35910	COc1cc(O)c2cc(oc2c1)-c1cc(OC)c(C)c(OC)c1C	InChI=1S/C19H20O5/c1-10-13(8-16(22-4)11(2)19(10)23-5)18-9-14-15(20)6-12(21-3)7-17(14)24-18/h6-9,20H,1-5H3	C19H20O5	2-(3,5-dimethoxy-2,4-dimethylphenyl)-6-methoxy-1-benzofuran-4-ol				pmid	21126060;	;formula	C19H20O5
chebi:19672				4-oxohex-2-enedioic acid		4-oxohex-2-enedioic acid	158.10884	C6H6O5	[H]C(=C([H])C(=O)CC(O)=O)C(O)=O	SOXXPQLIZIPMIZ-UHFFFAOYSA-N	InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)		chebi:36145		beilstein	8404489;	;wikipedia	Maleylacetic_acid;	;formula	C6H6O5
chebi:93711				2-[[6-(dimethylsulfamoyl)-1H-benzimidazol-2-yl]methoxymethyl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide		BVVPCKYEPGZFQE-UHFFFAOYSA-N	492.575	InChI=1S/C20H24N6O5S2/c1-25(2)32(27,28)13-5-7-15-17(9-13)23-19(21-15)11-31-12-20-22-16-8-6-14(10-18(16)24-20)33(29,30)26(3)4/h5-10H,11-12H2,1-4H3,(H,21,23)(H,22,24)	C20H24N6O5S2	CN(C)S(=O)(=O)C1=CC2=C(C=C1)N=C(N2)COCC3=NC4=C(N3)C=C(C=C4)S(=O)(=O)N(C)C				lincs	LSM-4201;	;formula	C20H24N6O5S2
chebi:16504		chebi:14614	chebi:6981	chebi:25385		monodehydro-L-ascorbic acid		C6H7O6	InChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10H,1H2/t2-,5+/m0/s1	Monodehydroascorbate radical	LHFJOBMTAJJOTB-JLAZNSOCSA-N	[H][C@@]1(OC(=O)C(O)=C1[O])[C@@H](O)CO	[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]oxidanyl	175.11620	Semidehydroascorbic acid	Monodehydroascorbate	Ascorbate radical				kegg	C01041;	;formula	C6H7O6
chebi:117710				1-cyclohexyl-3-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C35H53N5O5	NGSMHOKAGHIENU-IULAASEQSA-N	623.827	InChI=1S/C35H53N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,41H,5-12,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26-,27+,33-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4		chebi:24995		lincs	LSM-29159;	;formula	C35H53N5O5
chebi:60738				N-Ac-Asp-N(6)-lipoyl-KATIGFEVQEE		C69H106N14O25S2	lipoated PDC-E2 173-184 peptide	WMAHEKVCPDZYKL-IRZIGCQNSA-N	InChI=1S/C69H106N14O25S2/c1-8-36(4)57(82-68(106)58(38(6)84)83-59(97)37(5)73-60(98)42(76-65(103)48(33-55(95)96)74-39(7)85)19-14-15-30-71-50(87)20-13-12-18-41-29-31-109-110-41)66(104)72-34-51(88)75-47(32-40-16-10-9-11-17-40)64(102)78-45(23-27-53(91)92)63(101)81-56(35(2)3)67(105)79-43(21-25-49(70)86)61(99)77-44(22-26-52(89)90)62(100)80-46(69(107)108)24-28-54(93)94/h9-11,16-17,35-38,41-48,56-58,84H,8,12-15,18-34H2,1-7H3,(H2,70,86)(H,71,87)(H,72,104)(H,73,98)(H,74,85)(H,75,88)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,97)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,107,108)/t36-,37-,38+,41+,42-,43-,44-,45-,46-,47-,48-,56-,57-,58-/m0/s1	N-acetyl-L-alpha-aspartyl-N(6)-{5-[(3R)-1,2-dithiolan-3-yl]pentanoyl}-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid	N-Ac-Asp-N(6)-{5-[(3R)-1,2-dithiolan-3-yl]pentanoyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	N-Ac-Asp-N(6)-{(R)-lipoyl}-KATIGFEVQEE	1595.78900	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1CCSS1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O		chebi:15841	chebi:18061	chebi:46895		pmid	11509645	15128836;	;formula	C69H106N14O25S2
chebi:94287				2-[1-[4-[2-(4-chlorophenoxy)-1-oxoethyl]-1-piperazinyl]ethyl]-3-(2-ethoxyphenyl)-4-quinazolinone		InChI=1S/C30H31ClN4O4/c1-3-38-27-11-7-6-10-26(27)35-29(32-25-9-5-4-8-24(25)30(35)37)21(2)33-16-18-34(19-17-33)28(36)20-39-23-14-12-22(31)13-15-23/h4-15,21H,3,16-20H2,1-2H3	C30H31ClN4O4	547.046	CCOC1=CC=CC=C1N2C(=O)C3=CC=CC=C3N=C2C(C)N4CCN(CC4)C(=O)COC5=CC=C(C=C5)Cl	BKQFRNYHFIQEKN-UHFFFAOYSA-N				lincs	LSM-4914;	;formula	C30H31ClN4O4
chebi:102792				1-(2,5-difluorophenyl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C24H30F2N4O4	KJNJKXAQFIYZGQ-DFFLPILJSA-N	476.517	InChI=1S/C24H30F2N4O4/c1-14-11-27-15(2)13-34-21-8-6-17(10-18(21)23(31)30(3)12-22(14)33-4)28-24(32)29-20-9-16(25)5-7-19(20)26/h5-10,14-15,22,27H,11-13H2,1-4H3,(H2,28,29,32)/t14-,15-,22-/m0/s1	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-14138;	;formula	C24H30F2N4O4
chebi:132594				monoisodecyl phthalate		ZICLWBMRDQUIDO-UHFFFAOYSA-N	phthalic acid monoisodecyl ester	mono-8-methylnonyl phthalate	1,2-benzenedicarboxylic acid mono-8-methylnonyl ester	phthalic acid mono-8-methylnonyl ester	1,2-Benzenedicarboxylic acid, monoisodecyl ester	306.397	InChI=1S/C18H26O4/c1-14(2)10-6-4-3-5-9-13-22-18(21)16-12-8-7-11-15(16)17(19)20/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3,(H,19,20)	C18H26O4	C1(=CC=CC=C1C(=O)OCCCCCCCC(C)C)C(=O)O	2-{[(8-methylnonyl)oxy]carbonyl}benzoic acid		chebi:132610		cas	31047-64-0;	;reaxys	11158799;	;formula	C18H26O4;	;pmid	27071811	22505951	17536764	19322840	17499416
chebi:82997				(3Z,6Z)-dodeca-3,6-dien-1-ylsulfamate		C12H22NO3S	InChI=1S/C12H23NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(14,15)16/h6-7,9-10,13H,2-5,8,11-12H2,1H3,(H,14,15,16)/p-1/b7-6-,10-9-	260.37400	DLEYFILNNFMARG-HZJYTTRNSA-M	CCCCC\\C=C/C\\C=C/CCNS([O-])(=O)=O	(3Z,6Z)-dodeca-3,6-dien-1-ylsulfamate		chebi:61660		pmid	18175994;	;formula	C12H22NO3S;	;reaxys	15864355
chebi:97298				LSM-8677		CS(=O)(=O)N1[C@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)F)[C@@H]1[C@@H]([C@H]2CO)C(=O)N5CCCCC5	InChI=1S/C24H28FN3O5S/c1-34(32,33)28-20-13-27-19(9-8-17(23(27)30)15-6-5-7-16(25)12-15)22(28)21(18(20)14-29)24(31)26-10-3-2-4-11-26/h5-9,12,18,20-22,29H,2-4,10-11,13-14H2,1H3/t18-,20-,21+,22+/m0/s1	489.562	WZTANFXJBQNXHQ-VXSCBNMQSA-N	C24H28FN3O5S				lincs	LSM-8677;	;formula	C24H28FN3O5S
chebi:95257				N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioic acid O-(5,6,7,8-tetrahydronaphthalen-2-yl) ester		InChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3	C18H20N2O2S	CN(C1=NC(=CC=C1)OC)C(=S)OC2=CC3=C(CCCC3)C=C2	328.430	VPHPQNGOVQYUMG-UHFFFAOYSA-N				lincs	LSM-6583;	;formula	C18H20N2O2S
chebi:68401				Cepharatine C		SYDFEGUVBXTQEP-MOPGFXCFSA-N	C19H21NO4	COc1ccc2C=CC3=CC(=O)[C@]4(C[C@@]3(CCN4C)c2c1O)OC	InChI=1S/C19H21NO4/c1-20-9-8-18-11-19(20,24-3)15(21)10-13(18)6-4-12-5-7-14(23-2)17(22)16(12)18/h4-7,10,22H,8-9,11H2,1-3H3/t18-,19+/m1/s1	327.37430				pmid	21214233;	;formula	C19H21NO4
chebi:65276				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp		InChI=1S/C32H55NO25/c1-7-14(39)18(43)22(47)30(50-7)58-27-19(44)15(40)9(3-34)54-32(27)56-25-13(33-8(2)38)29(52-10(4-35)16(25)41)57-26-17(42)11(5-36)53-31(23(26)48)55-24-12(6-37)51-28(49)21(46)20(24)45/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16+,17-,18+,19-,20+,21+,22-,23+,24+,25+,26-,27+,28+,29-,30-,31-,32-/m0/s1	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	Fuca1-2Galb1-3GlcNAcb1-3Galb1-4Glcb	FZIVHOUANIQOMU-SGPJSDEUSA-N	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc	C32H55NO25	853.77080	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose		chebi:61357		pmid	19443021	25568069;	;formula	C32H55NO25;	;reaxys	5846226
chebi:130722				(2R)-2-[(4S,5S)-5-[[cyclopentylmethyl(methyl)amino]methyl]-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)CC3CCCC3)[C@H](C)CO	C26H41N3O4S	491.689	InChI=1S/C26H41N3O4S/c1-20-16-29(21(2)19-30)34(31,32)26-13-12-22(11-8-14-27(3)4)15-24(26)33-25(20)18-28(5)17-23-9-6-7-10-23/h12-13,15,20-21,23,25,30H,6-7,9-10,14,16-19H2,1-5H3/t20-,21+,25+/m0/s1	DMEPAZNFKDKADQ-BPYKYCOYSA-N		chebi:35618		lincs	LSM-42271;	;formula	C26H41N3O4S
chebi:92890				7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine		CCCCC1=C(NC2=NC=CN=C12)C3=CC=C(C=C3)OC	281.353	WVMANZPBOBRWCB-UHFFFAOYSA-N	InChI=1S/C17H19N3O/c1-3-4-5-14-15(12-6-8-13(21-2)9-7-12)20-17-16(14)18-10-11-19-17/h6-11H,3-5H2,1-2H3,(H,19,20)	C17H19N3O				lincs	LSM-3131;	;formula	C17H19N3O
chebi:85102				KT 5823		InChI=1S/C29H25N3O5/c1-28-29(36-4,27(34)35-3)13-20(37-28)31-18-11-7-5-9-15(18)22-23-17(14-30(2)26(23)33)21-16-10-6-8-12-19(16)32(28)25(21)24(22)31/h5-12,20H,13-14H2,1-4H3/t20-,28+,29+/m1/s1	methyl (5S,6R,8R)-6-methoxy-5,14-dimethyl-13-oxo-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate	495.52590	KT5823	QTYMDECKVKSGSM-YMUMJAELSA-N	COC(=O)[C@]1(C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CN(C)C(=O)c4c4c5ccccc5n2c4c13)OC	KT-5823	C29H25N3O5		chebi:74222	chebi:25248	chebi:73080		cas	126643-37-6;	;pmid	21209020	1666198	10922374	12851655	8529881	14614039;	;formula	C29H25N3O5;	;reaxys	8175390
chebi:106681				1-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		C22H36N4O4	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C	PIHZSTWBUFPGGZ-FTRWYGJKSA-N	420.546	InChI=1S/C22H36N4O4/c1-14(2)23-22(28)24-17-8-9-19-18(10-17)21(27)26(6)12-20(29-7)15(3)11-25(5)16(4)13-30-19/h8-10,14-16,20H,11-13H2,1-7H3,(H2,23,24,28)/t15-,16-,20-/m0/s1		chebi:24995		lincs	LSM-18039;	;formula	C22H36N4O4
chebi:33730				mu4-sulfido-quadro-tetracopper		IGIWMDIIFLPFOP-UHFFFAOYSA-N	Cu4S	[Cu4(mu4-S)](n+)	mu4-sulfido-quadro-tetracopper(4Cu--Cu)	Cu4(mu4-S)	286.25000	(MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION	[Cu]12[Cu]3[Cu]4[Cu]1S234	InChI=1S/4Cu.S				drugbank	DB03151;	;pdbechem	CUZ;	;come	MOL000124;	;formula	Cu4S
chebi:71479				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-alpha-D-Manp		OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man	Mana1-2Mana1-3Mana	InChI=1S/C18H32O16/c19-1-4-7(22)10(25)12(27)17(31-4)34-15-11(26)8(23)5(2-20)32-18(15)33-14-9(24)6(3-21)30-16(29)13(14)28/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1	alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-alpha-D-mannose	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranose	Manalpha1-2Manalpha1-3Manalpha	504.43710	C18H32O16	JJWHEUWGMUSEKK-NAVBLJQLSA-N				pmid	19443021	25568069;	;formula	C18H32O16
chebi:7879				PM-Toxin A		584.826	C33H60O8	CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(C)=O	InChI=1S/C33H60O8/c1-3-4-8-15-28(36)23-29(37)18-11-6-12-19-32(40)25-33(41)21-14-7-13-20-31(39)24-30(38)17-10-5-9-16-27(35)22-26(2)34/h27-28,31-32,35-36,39-40H,3-25H2,1-2H3/t27-,28-,31-,32-/m1/s1	RFJUKGGHUDCGDN-QWWQXMGCSA-N	PM-Toxin A		chebi:2571		cas	88212-12-8;	;kegg	C08553;	;knapsack	C00001325;	;formula	C33H60O8
chebi:28664		chebi:20793		2-amino-7-methyl-1,7-dihydro-6H-purin-6-one		InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)	C6H7N5O	N(7)-methylguanine	2-amino-7-methyl-1,7-dihydro-6H-purin-6-one	7-methylguanine	Cn1cnc2nc(N)[nH]c(=O)c12	165.15288	2-amino-1,7-dihydro-7-methyl-6H-purin-6-one	FZWGECJQACGGTI-UHFFFAOYSA-N	2-amino-7-methylhypoxanthine		chebi:2274		cas	578-76-7;	;pdbechem	MY6;	;kegg	C02242;	;hmdb	HMDB00897;	;formula	C6H7N5O;	;gmelin	201577;	;beilstein	174245;	;metacyc	CPD0-2377;	;reaxys	174245
chebi:102029		chebi:45392		sorbinil		LXANPKRCLVQAOG-NSHDSACASA-N	sorbinol	(S)-6-Fluorospiro(chroman-4,4'-imidazolidine)-2',5'-dione	Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1	(4S)-6-fluoro-2,3-dihydro-2'H,5'H-spiro[chromene-4,4'-imidazolidine]-2',5'-dione	sorbinilum	sorbinilo	InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1	C11H9FN2O3	sorbinil	236.19920				wikipedia	Sorbinil;	;pdbechem	SBI;	;formula	C11H9FN2O3	236.19920;	;drugbank	DB02712;	;cas	68367-52-2;	;patent	US4130714	DE2821966;	;pmid	9088040	9195881	20138035	9349546	10933817	11900277	7564101	11048957	21129963	8692029	19821053	8159110	18772236	9007520	10875546	20354121	20308528	7591626;	;reaxys	4297401
chebi:17973		chebi:22374	chebi:42878	chebi:12305	chebi:12306	chebi:10232		alpha-D-galactose 1-phosphate		alpha-D-Galactopyranose 1-phosphate	InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1	alpha-D-Galactopyranose, 1-(dihydrogen phosphate)	C6H13O9P	Galactose-1-phosphate	alpha-D-Galactose 1-phosphate	alpha-D-Galactosyl phosphate	HXXFSFRBOHSIMQ-FPRJBGLDSA-N	alpha-D-Gal-1-P	alpha-D-galactopyranose 1-(dihydrogen phosphate)	alpha-D-Galactopyranosyl phosphate	260.13578	1-O-phosphono-alpha-D-galactopyranose	OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O		chebi:16326	chebi:37480		wikipedia	Galactose_1-phosphate;	;pdbechem	GL1;	;kegg	C00446;	;hmdb	HMDB00645;	;formula	C6H13O9P;	;cas	2255-14-3;	;drugbank	DB02317;	;reaxys	87854;	;metacyc	GALACTOSE-1P;	;knapsack	C00007391;	;pmid	8154046
chebi:93192				LSM-3520		C18H19N3O2	309.363	UBLXQFIFWUEVGJ-UHFFFAOYSA-N	InChI=1S/C18H19N3O2/c1-23-13-9-7-12(8-10-13)21-18(22)15-11-19-16-6-4-2-3-5-14(16)17(15)20-21/h7-11,20H,2-6H2,1H3	COC1=CC=C(C=C1)N2C(=O)C3=CN=C4CCCCCC4=C3N2				lincs	LSM-3520;	;formula	C18H19N3O2
chebi:29				(+)-Luguine		InChI=1S/C19H13NO5/c21-13-3-9-4-15-16(24-7-23-15)5-11(9)18-17(13)10-1-2-14-19(25-8-22-14)12(10)6-20-18/h1-2,4-6,13,21H,3,7-8H2/t13-/m1/s1	(+)-Luguine	335.311	C19H13NO5	O[C@@H]1Cc2cc3OCOc3cc2-c2ncc3c4OCOc4ccc3c12	PKAFVNJHLLUZFP-CYBMUJFWSA-N				cas	69735-28-0;	;kegg	C09575;	;knapsack	C00001882;	;formula	C19H13NO5
chebi:21390				L-serine thiazolecarboxylic acid		(R)-2-(1-amino-2-hydroxyethyl)-4-thiazolecarboxylic acid	L-serine thiazolecarboxylic acid		chebi:48652		formula	
chebi:66882				4-(methylamino)butyric acid zwitterion		4-(methylamino)butanoate	4-methylaminobutanoic acid zwitterion	AOKCDAVWJLOAHG-UHFFFAOYSA-N	4-(N-methylamino)butyric acid zwitterion	C5H11NO2	4-methylaminobutanoate zwitterion	gamma-(methylamino)butyric acid zwitterion	C[NH2+]CCCC([O-])=O	InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)	4-(methylamino)butyrate zwitterion	117.14630				pmid	15606755;	;formula	C5H11NO2;	;metacyc	CPD-124
chebi:65500				bis-(4-hydroxybenzyl)sulfide		4,4'-(sulfanediyldimethanediyl)diphenol	246.32500	Oc1ccc(CSCc2ccc(O)cc2)cc1	OEISQDWSEZCYNH-UHFFFAOYSA-N	InChI=1S/C14H14O2S/c15-13-5-1-11(2-6-13)9-17-10-12-3-7-14(16)8-4-12/h1-8,15-16H,9-10H2	C14H14O2S		chebi:16385		reaxys	2459138;	;formula	C14H14O2S;	;pmid	17851433	17381154
chebi:92398				1-[(4-methylphenyl)methyl]-4-[4-(2-methylphenyl)-1-piperazinyl]pyrazolo[3,4-d]pyrimidine		CC1=CC=C(C=C1)CN2C3=C(C=N2)C(=NC=N3)N4CCN(CC4)C5=CC=CC=C5C	C24H26N6	InChI=1S/C24H26N6/c1-18-7-9-20(10-8-18)16-30-24-21(15-27-30)23(25-17-26-24)29-13-11-28(12-14-29)22-6-4-3-5-19(22)2/h3-10,15,17H,11-14,16H2,1-2H3	398.504	QFKWGNHOYQRRKI-UHFFFAOYSA-N				lincs	LSM-2495;	;formula	C24H26N6
chebi:128659				(6R,7S,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		C19H24N2O2	InChI=1S/C19H24N2O2/c22-12-17-19(16-10-20-11-18(23)21(16)17)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h4,6-9,16-17,19-20,22H,1-3,5,10-12H2/t16-,17-,19-/m0/s1	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H]4CNCC(=O)N4[C@H]3CO	MYPHLQNYTHZFLP-LNLFQRSKSA-N	312.407				lincs	LSM-40213;	;formula	C19H24N2O2
chebi:81395				10-Hydroxycamptothecin		HAWSQZCWOQZXHI-FQEVSTJZSA-N	364.35140	CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)cc4cc3Cn1c2=O	C20H16N2O5	InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1				cas	19685-09-7;	;lincs	LSM-4685;	;kegg	C17939;	;formula	C20H16N2O5
chebi:58729				N,N-dihydroxy-L-tryptophanate		235.21600	FKJQZUQEYSGYFZ-JTQLQIEISA-M	InChI=1S/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/p-1/t10-/m0/s1	ON(O)[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O	N,N-dihydroxy-L-tryptophanate	C11H11N2O4	N,N-dihydroxy-L-tryptophan		chebi:59699		formula	C11H11N2O4
chebi:109180				N-(2-chlorophenyl)-2-[[cyclopropyl(oxo)methyl]amino]-4-methyl-5-thiazolecarboxamide		335.810	DDUKEPBTDBKOOD-UHFFFAOYSA-N	C15H14ClN3O2S	CC1=C(SC(=N1)NC(=O)C2CC2)C(=O)NC3=CC=CC=C3Cl	InChI=1S/C15H14ClN3O2S/c1-8-12(14(21)18-11-5-3-2-4-10(11)16)22-15(17-8)19-13(20)9-6-7-9/h2-5,9H,6-7H2,1H3,(H,18,21)(H,17,19,20)				lincs	LSM-20577;	;formula	C15H14ClN3O2S
chebi:18269		chebi:23650	chebi:10818	chebi:4467		(1->6)-alpha-D-glucan		(1,6-alpha-D-glucosyl)n	1,6-alpha-D-Glucan	(C6H10O5)nH2O	(1,6-alpha-D-Glucosyl)n		chebi:22385		kegg	C00372;	;formula	(C6H10O5)nH2O
chebi:76272				kaempferol 3-O-beta-D-xyloside(1-)		InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/p-1/t12-,15+,17-,20+/m1/s1	C20H17O10	O[C@@H]1CO[C@@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@H]1O	kaempferol 3-O-beta-D-xyloside	417.34300	RNVUDWOQYYWXBJ-BWYUNELBSA-M	5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-(beta-D-xylopyranosyloxy)-4H-chromen-7-olate				metacyc	CPD-15540;	;formula	C20H17O10
chebi:37276				(1-hydroxycyclohexyl)acetic acid		OC(=O)CC1(O)CCCCC1	InChI=1S/C8H14O3/c9-7(10)6-8(11)4-2-1-3-5-8/h11H,1-6H2,(H,9,10)	1-hydroxycyclohexaneacetic acid	AADJJWDBCQRALD-UHFFFAOYSA-N	C8H14O3	158.19496		chebi:35969		beilstein	2207501;	;reaxys	2207501;	;formula	C8H14O3
chebi:121246				2-phenyl-4-quinolinecarboxylic acid [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] ester		IFTXYVAKRHAAGR-UHFFFAOYSA-N	C26H22ClN3O5S	CN(C)S(=O)(=O)C1=CC(=C(C=C1)Cl)NC(=O)COC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CC=C4	523.990	InChI=1S/C26H22ClN3O5S/c1-30(2)36(33,34)18-12-13-21(27)24(14-18)29-25(31)16-35-26(32)20-15-23(17-8-4-3-5-9-17)28-22-11-7-6-10-19(20)22/h3-15H,16H2,1-2H3,(H,29,31)				lincs	LSM-32689;	;formula	C26H22ClN3O5S
chebi:17239		chebi:23519	chebi:3260	chebi:13254	chebi:41451		CDP		CYTIDINE-5'-DIPHOSPHATE	ZWIADYZPOWUWEW-XVFCMESISA-N	Cytidine, 5'-(trihydrogen pyrophosphate)	CDP	Cytidine 5'-pyrophosphate	403.17654	5'-CDP	Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1	cytidine 5'-(trihydrogen diphosphate)	Cytidine 5'-diphosphoric acid	C9H15N3O11P2	InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1	Cytidine 5'-diphosphate	Cytidine diphosphate		chebi:23521	chebi:37039		cas	63-38-7;	;drugbank	DB04555;	;pdbechem	CDP	CDF;	;kegg	C00112;	;formula	C9H15N3O11P2
chebi:101932				2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		C24H30N2O5	YXRWVZTUBKEEPU-NAOSLSSXSA-N	InChI=1S/C24H30N2O5/c1-26(2)16-8-9-21-18(10-16)19-11-17(30-22(14-27)24(19)31-21)12-23(28)25-13-15-6-4-5-7-20(15)29-3/h4-10,17,19,22,24,27H,11-14H2,1-3H3,(H,25,28)/t17-,19-,22-,24+/m1/s1	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=CC=C4OC	426.506				lincs	LSM-13293;	;formula	C24H30N2O5
chebi:84001				(S)-tetraconazole		S-(-)-Tetraconazole	FC(F)C(F)(F)OC[C@H](Cn1cncn1)c1ccc(Cl)cc1Cl	(-)-Tetraconazole	1-[(2S)-2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1H-1,2,4-triazole	InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2/t8-/m0/s1	C13H11Cl2F4N3O	LQDARGUHUSPFNL-QMMMGPOBSA-N	372.14600		chebi:83999		cas	131320-42-8;	;reaxys	6638562;	;formula	C13H11Cl2F4N3O
chebi:112016				N-[(5S,6R,9S)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2,2,2-trifluoroethanesulfonamide		C27H32F3N3O8S	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4	InChI=1S/C27H32F3N3O8S/c1-16-11-33(25(34)18-5-8-21-23(9-18)41-15-40-21)17(2)13-39-22-10-19(31-42(36,37)14-27(28,29)30)6-7-20(22)26(35)32(3)12-24(16)38-4/h5-10,16-17,24,31H,11-15H2,1-4H3/t16-,17+,24-/m1/s1	615.621	IFTYRDLVJFCQIR-XVTZWQNCSA-N		chebi:24995		lincs	LSM-23429;	;formula	C27H32F3N3O8S
chebi:62991				S. flexneri serotype X O-specific polysaccharide		[2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->]n	(C32H53NO22)n	[2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->]n	Shigella flexneri serotype X O-specific polysaccharide				formula	(C32H53NO22)n
chebi:75393				Y-27632		IYOZTVGMEWJPKR-IJLUTSLNSA-N	InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1	Y 27632	(R)-(+)-trans-N-(4-pyridyl)-4-(1-aminoethyl)-cyclohexanecarboxamide	trans-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexanecarboxamide	4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide	247.33600	C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc1ccncc1	C14H21N3O		chebi:29347		wikipedia	Y-27632;	;formula	C14H21N3O;	;cas	146986-50-7;	;drugbank	DB08756;	;pmid	17105828	17157292	17428993	10973620	10686302;	;reaxys	9134889
chebi:133366				2-(7-aminoheptyl)guanidine		InChI=1S/C8H20N4/c9-6-4-2-1-3-5-7-12-8(10)11/h1-7,9H2,(H4,10,11,12)	172.272	NC(N)=NCCCCCCCN	GC7	N1-Guanyl-1,7-diaminoheptane	N-guanyl-1,7-diaminoheptane	YAOAMZOGXBMLFQ-UHFFFAOYSA-N	C8H20N4				cas	150333-69-0;	;pubchem	448393;	;formula	C8H20N4
chebi:63741				9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid		C13H18O4	[H][C@@]1(CCC(O)=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]	InChI=1S/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/t8-,9-,13-/m0/s1	PCCFNLPWOFTZPJ-RVBZMBCESA-N	3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]propanoic acid	238.27960		chebi:46640	chebi:35951		kegg	C20199;	;reaxys	2656920;	;metacyc	CPD-13711;	;formula	C13H18O4;	;pmid	16151114
chebi:34630				chlorpropham		Isopropyl-m-chlorocarbanilate	CC(C)OC(=O)Nc1cccc(Cl)c1	Isopropyl-N-3-chlorophenyl carbamate	Isopropyl N-(m-chlorophenyl)carbamate	Chlorprophame	Isopropyl m-chlorocarbanilate	propan-2-yl (3-chlorophenyl)carbamate	isopropyl (3-chlorophenyl)carbamate	(3-Chlorophenyl)carbamic acid, 1-methylethyl ester	C10H12ClNO2	O-Isopropyl N-(3-chlorophenyl)carbamate	213.66100	Isopropyl 3-chlorophenylcarbamate	CWJSHJJYOPWUGX-UHFFFAOYSA-N	Isopropyl meta-chlorocarbanilate	Isopropyl-N-(3-chlorphenyl)-carbamat	3-Chlorocarbanilic acid, isopropyl ester	Isopropyl 3-chlorocarbanilate	N-3-Chlorophenylisopropylcarbamate	Isopropyl N-(3-chlorophenyl)carbamate	Isopropyl-N-(3-chlorophenyl)carbamate	N-(3-Chlorophenyl)isopropyl carbamate	Isopropyl-N-m-chlorophenyl-carbamate	InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)	Chloropropham	m-Chlorocarbanilic acid isopropyl ester	1-Methylethyl (3-chlorophenyl)carbamate	m-Chlorocarbanilic acid, isopropyl ester	N-(3-Chlorophenyl)carbamic acid, isopropyl ester		chebi:23003		wikipedia	Chlorpropham;	;beilstein	2211397;	;kegg	C14506;	;formula	C10H12ClNO2;	;cas	101-21-3;	;pmid	22982221	24166079	23674283	23708426	23295769	21757399	22753523;	;reaxys	2211397
chebi:104200				N-[2-(diethylamino)-5-(4-morpholinylsulfonyl)phenyl]-2-[(phenylmethyl)amino]acetamide		TYFHCZDZHOJROC-UHFFFAOYSA-N	460.592	CCN(CC)C1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)NC(=O)CNCC3=CC=CC=C3	InChI=1S/C23H32N4O4S/c1-3-26(4-2)22-11-10-20(32(29,30)27-12-14-31-15-13-27)16-21(22)25-23(28)18-24-17-19-8-6-5-7-9-19/h5-11,16,24H,3-4,12-15,17-18H2,1-2H3,(H,25,28)	C23H32N4O4S		chebi:22475		lincs	LSM-15564;	;formula	C23H32N4O4S
chebi:75959				1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxystearoyl]sphingosine(1-)		823.14900	CCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	2-hydroxyoctadecanoylgalactosylceramide sulfate(1-)	1-(3-O-sulfo-beta-D-galactosyl)-N-2-hydroxy-octadecanoylsphingosine(1-)	C42H80NO12S	QAXLTFVHNINRAJ-BNGZFJQHSA-M	InChI=1S/C42H81NO12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(49)43-34(35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-53-42-39(48)40(55-56(50,51)52)38(47)37(32-44)54-42/h28,30,34-40,42,44-48H,3-27,29,31-33H2,1-2H3,(H,43,49)(H,50,51,52)/p-1/b30-28+/t34-,35+,36+,37+,38-,39+,40-,42+/m0/s1	(2S,3R,4E)-3-hydroxy-2-{[(2R)-2-hydroxyoctadecanoyl]amino}octadec-4-en-1-yl 3-O-sulfonato-beta-D-galactopyranoside	1-(3-O-sulfo-beta-D-galactosyl)-N-(2R)-2-hydroxy-octadecanoylsphingosine		chebi:75956		formula	C42H80NO12S
chebi:34120				1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenoyl)-sn-glycero-3-phosphatidylcholine		649.795	InChI=1S/C32H60NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h19,21,25,29-30,35H,5-18,20,22-24,26-28H2,1-4H3/b21-19+	1-Palmitoyl-2-(5-hydroxy-8-oxo-6-octenoyl)-sn-glycero-3-phosphatidylcholine	CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)\\C=C\\C=O	LQATVQHXAXOSAU-XUTLUUPISA-N	C32H60NO10P		chebi:57643		kegg	C13901;	;formula	C32H60NO10P
chebi:437678				(S)-columbianetin		(8S)-8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one	246.25860	[H][C@]1(Cc2c(O1)ccc1ccc(=O)oc21)C(C)(C)O	C14H14O4	(S)-columbianetin	(8S)-8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one	(+)-columbianetin	YRAQEMCYCSSHJG-NSHDSACASA-N	InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1		chebi:59948		beilstein	17018;	;cas	3804-70-4;	;pmid	16288865	19098286;	;formula	C14H14O4
chebi:103992				N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide		375.487	C19H25N3O3S	YSQYZUUQAGHGFJ-UHFFFAOYSA-N	CN(C)CCN(C1=NC2=CC3=C(C=C2S1)OCO3)C(=O)C4CCCCC4	InChI=1S/C19H25N3O3S/c1-21(2)8-9-22(18(23)13-6-4-3-5-7-13)19-20-14-10-15-16(25-12-24-15)11-17(14)26-19/h10-11,13H,3-9,12H2,1-2H3				lincs	LSM-15346;	;formula	C19H25N3O3S
chebi:63699				moxifloxacinium(1+)		moxifloxacin(1+)	moxifloxacinium	moxifloxacinium cation	InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/p+1/t11-,16+/m0/s1	moxifloxacin cation	FABPRXSRWADJSP-MEDUHNTESA-O	402.43930	[H+].[H][C@@]12CCCN[C@]1([H])CN(C2)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1	C21H25FN3O4				formula	C21H25FN3O4
chebi:122700				1-[(5S,6S,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C26H40N4O5/c1-16(2)27-26(33)28-20-9-10-21-22(12-20)35-15-18(4)30(24(31)11-19-7-8-19)13-17(3)23(34-6)14-29(5)25(21)32/h9-10,12,16-19,23H,7-8,11,13-15H2,1-6H3,(H2,27,28,33)/t17-,18-,23+/m0/s1	C26H40N4O5	UUOIXUNLVHGQEP-IUKKYPGJSA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3	488.621		chebi:24995		lincs	LSM-34143;	;formula	C26H40N4O5
chebi:92984				N-[6-[[(cyclohexylideneamino)oxy-oxomethyl]amino]hexyl]carbamic acid (cyclohexylideneamino) ester		C20H34N4O4	RXSVYGIGWRDVQC-UHFFFAOYSA-N	394.509	C1CCC(=NOC(=O)NCCCCCCNC(=O)ON=C2CCCCC2)CC1	InChI=1S/C20H34N4O4/c25-19(27-23-17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-20(26)28-24-18-13-7-4-8-14-18/h1-16H2,(H,21,25)(H,22,26)		chebi:23003		lincs	LSM-3249;	;formula	C20H34N4O4
chebi:35645				erythrinan		erythrinan	C1CC[C@@]23[C@@H](C1)CC[N@@]2CCc1ccccc31	227.34468	InChI=1S/C16H21N/c1-2-7-15-13(5-1)8-11-17-12-9-14-6-3-4-10-16(14,15)17/h1-2,5,7,14H,3-4,6,8-12H2/t14-,16-/m0/s1	C16H21N	(4aS,13bS)-2,3,4,4a,5,6,8,9-octahydro-1H-indolo[7a,1-a]isoquinoline	PERYEAFHHZTAKL-HOCLYGCPSA-N				beilstein	1429226;	;formula	C16H21N
chebi:83763				N-acyltetradecasphinganine-1-phosphoethanolamine		tetradecadihydroceramide-1-phosphoethanolamine	C17H36N2O6PR	N-acyltetradecadihydrosphingosine-1-phosphoethanolamine	395.45130	CCCCCCCCCCC[C@@H](O)[C@H](COP(O)(=O)OCCN)NC([*])=O		chebi:73204		formula	C17H36N2O6PR
chebi:70215				Dichotomide VII		CC(=O)c1nc(cc2c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3[nH]c12)C(N)=O	C20H21N3O8	OWGHIJSRWBEFSS-GUPBPSBKSA-N	InChI=1S/C20H21N3O8/c1-7(25)13-15-9(5-10(22-13)19(21)29)8-3-2-4-11(14(8)23-15)30-20-18(28)17(27)16(26)12(6-24)31-20/h2-5,12,16-18,20,23-24,26-28H,6H2,1H3,(H2,21,29)/t12-,16-,17+,18-,20-/m1/s1	431.39600				pmid	21090796;	;formula	C20H21N3O8
chebi:104810				4-fluoro-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		565.699	InChI=1S/C28H40FN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20-,21+,27-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CNC	C28H40FN3O6S	OPIQAKQROYPQNZ-CQXYJFHHSA-N		chebi:24995		lincs	LSM-16173;	;formula	C28H40FN3O6S
chebi:47803				(23S)-23,25,26-trihydroxycalciol		C27H44O4	23S,25,26(OH)3D3	GDIBDBUYVICGLY-VVFBGWIOSA-N	(3S,5Z,7E,23S)-9,10-secocholesta-5,7,10-triene-3,23,25,26-tetrol	23S,25,26-trihydroxycholecalciferol	432.63586	[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)C[C@H](O)CC(C)(O)CO	23S,25,26-trihydroxyvitamin D3	InChI=1S/C27H44O4/c1-18-7-10-22(29)15-21(18)9-8-20-6-5-13-27(4)24(11-12-25(20)27)19(2)14-23(30)16-26(3,31)17-28/h8-9,19,22-25,28-31H,1,5-7,10-17H2,2-4H3/b20-8+,21-9-/t19-,22+,23+,24-,25+,26?,27-/m1/s1	(23S)-23,25,26-trihydroxycholecalciferol				formula	C27H44O4
chebi:63449				SU5402		InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)	3-{4-methyl-2-[(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid	SU 5402	3-{[3-(2-carboxyethyl)-4-methylpyrrol-2-yl]methylene}-2-indolinone	296.32050	JNDVEAXZWJIOKB-UHFFFAOYSA-N	[H]C(c1[nH]cc(C)c1CCC(O)=O)=C1C(=O)Nc2ccccc12	SU-5402	C17H16N2O3	3-[3-(2-carboxyethyl)-4-methylpyrrol-2-methylidenyl]-2-indolinone	Su-5402		chebi:38459	chebi:25384		reaxys	8004406;	;formula	C17H16N2O3
chebi:72222				phosphatidylserine O-44:3(1-)		C50H93NO9P	PS(O-44:3)	883.2485	phosphatidylserine(O-44:3)	PS O-44:3	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C50H93NO9P
chebi:62578				alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer		alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	1470.53140	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	C63H109N2O36R	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer	(Gal)3 (Glc)1 (GlcNAc)1 (LFuc)2 (Cer)1	alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide		chebi:24121	chebi:36640		kegg	G01439;	;pmid	2432062;	;formula	C63H109N2O36R
chebi:36726				17,20-dihydroxypregn-4-en-3-one		InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13?,16-,17+,18+,19+,20+,21+/m1/s1	C21H32O3	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)O	MASCESDECGBIBB-JAKCRWNRSA-N	17,20-dihydroxypregn-4-en-3-one	17alpha,20alpha-dihydroxypregn-4-en-3-one	332.47698		chebi:47909		beilstein	5083960;	;reaxys	5083960;	;formula	C21H32O3
chebi:128910				1-[(1R,2aR,8bR)-1-(hydroxymethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-2-yl]-2-methoxyethanone		COCC(=O)N1[C@H]2CNC3=CC=CC=C3[C@H]2[C@@H]1CO	XWXBNJNOOSAFDW-SGMGOOAPSA-N	InChI=1S/C14H18N2O3/c1-19-8-13(18)16-11-6-15-10-5-3-2-4-9(10)14(11)12(16)7-17/h2-5,11-12,14-15,17H,6-8H2,1H3/t11-,12-,14+/m0/s1	C14H18N2O3	262.305				lincs	LSM-40462;	;formula	C14H18N2O3
chebi:122192				2-anilino-N-(4-fluorophenyl)acetamide		C14H13FN2O	244.265	InChI=1S/C14H13FN2O/c15-11-6-8-13(9-7-11)17-14(18)10-16-12-4-2-1-3-5-12/h1-9,16H,10H2,(H,17,18)	C1=CC=C(C=C1)NCC(=O)NC2=CC=C(C=C2)F	VCMBBOYEMGIVFC-UHFFFAOYSA-N		chebi:22475		lincs	LSM-33635;	;formula	C14H13FN2O
chebi:76669				(3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoyl-CoA		1320.44800	(3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoyl-coenzyme A	C59H100N7O18P3S	(R)-3-hydroxy-(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriaconta-23,26,29,32,35-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C59H100N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,45-48,52-54,58,67,70-71H,4,7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/b6-5-,9-8-,12-11-,15-14-,18-17-/t47-,48-,52-,53-,54+,58-/m1/s1	(R)-3-hydroxy-(23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	RRPYBLLFANVYFK-JPSCZFTLSA-N		chebi:15456	chebi:51006	chebi:20060	chebi:61910		formula	C59H100N7O18P3S
chebi:58614				2,5-diamino-4-hydroxy-6-(5-phosphonatoribosylamino)pyrimidine(3-)		1-deoxy-1-[(2,5-diamino-6-hydroxypyrimidin-3-yl)amino]-beta-D-ribofuranose 5-phosphate	Nc1nc(O)c(N)c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)n1	InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-2/t2-,4-,5-,8-/m1/s1	N-(2,5-diamino-6-hydroxypyrimidin-4-yl)-5-O-phosphonato-beta-D-ribofuranosylamine	OCLCLRXKNJCOJD-UMMCILCDSA-L	2,5-diamino-6-hydroxy-4-(5-phosphoribosylamino)-pyrimidine	351.20990	C9H14N5O8P				formula	C9H14N5O8P
chebi:5642				Heliotridine		InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8+/m0/s1	155.195	Heliotridine	HJSJELVDQOXCHO-JGVFFNPUSA-N	C8H13NO2	OCC1=CCN2CC[C@H](O)[C@@H]12				cas	520-63-8;	;kegg	C10321;	;knapsack	C00002089;	;formula	C8H13NO2
chebi:109870				1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		456.539	C23H32N6O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	InChI=1S/C23H32N6O4/c1-14(2)27-23(32)28(5)11-20-15(3)10-29(16(4)12-30)22(31)19-6-17(9-26-21(19)33-20)18-7-24-13-25-8-18/h6-9,13-16,20,30H,10-12H2,1-5H3,(H,27,32)/t15-,16+,20+/m1/s1	LAMQXQQGALMYJX-GUXCAODWSA-N		chebi:35618		lincs	LSM-21298;	;formula	C23H32N6O4
chebi:48948				demethylsulochrin		desmethylsulochrin	InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)	XMNMFMYKFRXRFH-UHFFFAOYSA-N	2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoic acid	318.27816	C16H14O7	COc1cc(O)cc(C(O)=O)c1C(=O)c1c(O)cc(C)cc1O		chebi:22723		cas	59092-92-1;	;beilstein	2707761;	;kegg	C15504;	;knapsack	C00000571;	;formula	C16H14O7
chebi:112423				3-(3,5-dimethyl-7-oxo-6-furo[3,2-g][1]benzopyranyl)propanoic acid		C16H14O5	CC1=COC2=CC3=C(C=C12)C(=C(C(=O)O3)CCC(=O)O)C	286.280	InChI=1S/C16H14O5/c1-8-7-20-13-6-14-12(5-11(8)13)9(2)10(16(19)21-14)3-4-15(17)18/h5-7H,3-4H2,1-2H3,(H,17,18)	GPVASUMRUOWISE-UHFFFAOYSA-N				lincs	LSM-23835;	;formula	C16H14O5
chebi:58299				3-dehydrosphinganinium(1+)		3-dehydrosphinganinium cation	KBUNOSOGGAARKZ-KRWDZBQOSA-O	CCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO	300.49980	3-oxosphinganine	3-dehydrosphinganinium	InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/p+1/t17-/m0/s1	C18H38NO2	(2S)-1-hydroxy-3-oxooctadecan-2-aminium		chebi:84411		formula	C18H38NO2
chebi:92712				(2S)-3-hydroxy-2-phenylpropanoic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester		RKUNBYITZUJHSG-VFSICIBPSA-N	289.370	C17H23NO3	InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3				lincs	LSM-2897;	;formula	C17H23NO3
chebi:117661				4-(dimethylamino)-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C	562.785	NSUWFWDPIIGHAU-RTAAPDIRSA-N	C31H54N4O5	InChI=1S/C31H54N4O5/c1-8-16-34(7)21-29-23(2)20-35(24(3)22-36)31(38)27-19-26(32-30(37)13-11-17-33(5)6)14-15-28(27)40-25(4)12-9-10-18-39-29/h14-15,19,23-25,29,36H,8-13,16-18,20-22H2,1-7H3,(H,32,37)/t23-,24+,25+,29-/m0/s1		chebi:24995		lincs	LSM-29110;	;formula	C31H54N4O5
chebi:104558				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		MDHLDPDUZLKUJE-IEGUWTFLSA-N	489.605	CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@@H]1C)C)OC)C	C26H39N3O6	InChI=1S/C26H39N3O6/c1-6-24(30)29-14-17(2)23(33-5)15-28(4)26(32)21-8-7-20(13-22(21)35-16-18(29)3)27-25(31)19-9-11-34-12-10-19/h7-8,13,17-19,23H,6,9-12,14-16H2,1-5H3,(H,27,31)/t17-,18+,23-/m1/s1		chebi:24995		lincs	LSM-15922;	;formula	C26H39N3O6
chebi:111625				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		594.701	NYKHOXZKFLRULB-TZNXZYKKSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	InChI=1S/C35H38N4O5/c1-24-20-39(25(2)23-40)35(42)31-19-28(37-34(41)27-15-17-36-18-16-27)11-14-32(31)44-33(24)22-38(3)21-26-9-12-30(13-10-26)43-29-7-5-4-6-8-29/h4-19,24-25,33,40H,20-23H2,1-3H3,(H,37,41)/t24-,25-,33-/m0/s1	C35H38N4O5		chebi:35618		lincs	LSM-23039;	;formula	C35H38N4O5
chebi:102813				LSM-14159		PIMBJQHAALXIRA-RLKINFHOSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@H]4CCCN4C)[C@H](C)CO	C29H39N3O4	493.639	InChI=1S/C29H39N3O4/c1-20-16-32(21(2)18-33)28(34)25-13-8-7-12-24(25)23-11-6-5-10-22(23)19-36-27(20)17-31(4)29(35)26-14-9-15-30(26)3/h5-8,10-13,20-21,26-27,33H,9,14-19H2,1-4H3/t20-,21-,26-,27-/m1/s1				lincs	LSM-14159;	;formula	C29H39N3O4
chebi:28359		chebi:18476	chebi:130		(-)-beta-pinene		(1S,5S)-beta-pinene	136.23404	WTARULDDTDQWMU-IUCAKERBSA-N	CC1(C)[C@H]2CCC(=C)[C@@H]1C2	(-)-beta-Pinene	(-)-pin-2(10)-ene	(1S,5S)-pin-2(10)-ene	(-)-nopinene	InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1	(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane	C10H16	(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane		chebi:50025		kegg	C06307;	;hmdb	HMDB36559;	;formula	C10H16;	;lipid_maps_instance	LMPR0102120013;	;cas	18172-67-3;	;reaxys	2038282;	;knapsack	C00000806
chebi:102486				N-[(2S,4aR,12aS)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NCC5=CC6=C(C=C5)OCO6	JZWHDUCFLDKMHA-VBANMALSSA-N	InChI=1S/C30H35N3O8/c1-33-23-5-4-21(14-28(34)31-15-18-2-6-25-26(12-18)40-17-39-25)41-27(23)16-38-24-7-3-20(13-22(24)30(33)36)32-29(35)19-8-10-37-11-9-19/h2-3,6-7,12-13,19,21,23,27H,4-5,8-11,14-17H2,1H3,(H,31,34)(H,32,35)/t21-,23+,27+/m0/s1	C30H35N3O8	565.615				lincs	LSM-13835;	;formula	C30H35N3O8
chebi:63453				AZD4547		COc1cc(CCc2cc(NC(=O)c3ccc(cc3)N3C[C@H](C)N[C@H](C)C3)n[nH]2)cc(OC)c1	N-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide	N-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-4-(cis-3,5-dimethylpiperazin-1-yl)benzamide	463.57190	AZD-4547	VRQMAABPASPXMW-HDICACEKSA-N	C26H33N5O3	InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+		chebi:22702		lincs	LSM-6308;	;formula	C26H33N5O3
chebi:70433				deapio-platyconic acid B lactone		platycogenic acid A 3-O-[beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl]-28-O-[beta-Dxylopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinoside]-gamma-lactone	1251.31780	AEPOICLPQIZZPB-PHOUOENISA-N	[H][C@@]1(OC[C@H]2O[C@@]([H])(O[C@H]3[C@@H]4C[C@@]5(C)[C@@]([H])(CC[C@]6(C)[C@]5([H])CC=C5[C@]7([H])CC(C)(C)CC[C@@]7([C@H](O)C[C@@]65C)C(=O)O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@]5([H])O[C@@H](C)[C@H](O[C@]6([H])OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H]5O)[C@]3(CO)C(=O)O4)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C58H90O29/c1-21-43(84-47-39(71)32(64)24(61)17-77-47)38(70)42(74)48(80-21)85-44-33(65)25(62)18-78-50(44)87-51(75)57-12-11-53(2,3)13-23(57)22-7-8-29-54(4)14-26-45(58(20-60,52(76)83-26)30(54)9-10-55(29,5)56(22,6)15-31(57)63)86-49-41(73)37(69)35(67)28(82-49)19-79-46-40(72)36(68)34(66)27(16-59)81-46/h7,21,23-50,59-74H,8-20H2,1-6H3/t21-,23-,24+,25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-,44+,45-,46+,47-,48-,49-,50-,54+,55+,56+,57+,58+/m0/s1	C58H90O29				pmid	20939516;	;formula	C58H90O29
chebi:2978				Bacterio-pheophytins		CC[C@@H]1[C@@H](C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OCC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C(C)=O	C56H78N4O6	Bacterio-pheophytins	InChI=1S/C56H78N4O6/c1-13-40-35(7)42-30-47-49(39(11)61)37(9)44(58-47)28-43-36(8)41(53(59-43)51-52(56(64)65-12)55(63)50-38(10)45(60-54(50)51)29-46(40)57-42)25-26-48(62)66-27-17-24-34(6)23-16-22-33(5)21-15-20-32(4)19-14-18-31(2)3/h24,28-33,35-36,40-41,52,58,60H,13-23,25-27H2,1-12H3/b34-24+,42-30-,43-28-,44-28-,45-29-,46-29-,47-30-,53-51-/t32-,33-,35-,36+,40-,41+,52-/m1/s1	903.244	PLKAGOSWVNLWHI-QZLYJVGTSA-N				kegg	C05798;	;formula	C56H78N4O6
chebi:78904				4,4-dimethyl-8,14-cholestadien-3beta-ol		4,4-dimethyl-8,14-cholestadien-3beta-ol	4,4-Dimethyl-5alpha-cholesta-8,14-diene-3beta-ol	CC(C)CCC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3	(3beta,5alpha)-4,4-dimethylcholesta-8,14-dien-3-ol	4,4-Dimethylcholesta-8,14-dien-3-ol	4,4-dimethyl-5alpha-cholesta-8,14-dien-3beta-ol	InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h13,19-20,22,25-26,30H,8-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1	OGQJUYXFIOFTMA-PBJLWWPKSA-N	412.69080	C29H48O		chebi:35348		cas	19456-83-8;	;lipid_maps_instance	LMST01010277;	;reaxys	3165163;	;formula	C29H48O;	;metacyc	CPD-8609
chebi:47002		chebi:47001	chebi:41023		beta-D-ribose		BETA-D-RIBOFURANOSYL	InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m1/s1	beta-D-ribofuranose	HMFHBZSHGGEWLO-TXICZTDVSA-N	OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O	150.12990	beta-D-Rib	C5H10O5		chebi:47013		pdbechem	BDR;	;kegg	C16639;	;formula	C5H10O5	150.12990;	;gmelin	396976;	;beilstein	1722194	4291150;	;reaxys	1722194
chebi:120367				1-[(2R,3S,6R)-6-[2-(4-cyclopentyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propylurea		YRYFLIZLJGNRPZ-RYRKJORJSA-N	379.498	CCCNC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CCN2C=C(N=N2)C3CCCC3	InChI=1S/C19H33N5O3/c1-2-10-20-19(26)21-16-8-7-15(27-18(16)13-25)9-11-24-12-17(22-23-24)14-5-3-4-6-14/h12,14-16,18,25H,2-11,13H2,1H3,(H2,20,21,26)/t15-,16+,18+/m1/s1	C19H33N5O3				lincs	LSM-31810;	;formula	C19H33N5O3
chebi:115626				3-ethoxy-6-[4-(2-ethoxyphenoxy)-1,2-dihydropyrazol-3-ylidene]-1-cyclohexa-2,4-dienone		CCOC1=CC(=O)C(=C2C(=CNN2)OC3=CC=CC=C3OCC)C=C1	WLEGHUATPVYRSK-UHFFFAOYSA-N	InChI=1S/C19H20N2O4/c1-3-23-13-9-10-14(15(22)11-13)19-18(12-20-21-19)25-17-8-6-5-7-16(17)24-4-2/h5-12,20-21H,3-4H2,1-2H3	340.374	C19H20N2O4		chebi:35618		lincs	LSM-27083;	;formula	C19H20N2O4
chebi:122303				N-[3-(dimethylamino)propyl]-2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]acetamide		IHGRXRHOBYYXJU-BZSNNMDCSA-N	InChI=1S/C20H32N4O4/c1-24(2)10-4-9-22-19(26)12-16-6-7-17(18(14-25)28-16)23-20(27)11-15-5-3-8-21-13-15/h3,5,8,13,16-18,25H,4,6-7,9-12,14H2,1-2H3,(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1	392.493	C20H32N4O4	CN(C)CCCNC(=O)C[C@@H]1CC[C@@H]([C@@H](O1)CO)NC(=O)CC2=CN=CC=C2				lincs	LSM-33746;	;formula	C20H32N4O4
chebi:93371				1-(3,4-dihydroxyphenyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone		381.450	C20H19N3O3S	CC1=CC=CC(=C1)C2=NN=C(N2CC=C)SCC(=O)C3=CC(=C(C=C3)O)O	NDKRISOEDOWGCA-UHFFFAOYSA-N	InChI=1S/C20H19N3O3S/c1-3-9-23-19(15-6-4-5-13(2)10-15)21-22-20(23)27-12-18(26)14-7-8-16(24)17(25)11-14/h3-8,10-11,24-25H,1,9,12H2,2H3		chebi:76224		lincs	LSM-3751;	;formula	C20H19N3O3S
chebi:124705				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		DRBUEWBLJCFPHK-FDPIWHGQSA-N	InChI=1S/C21H28N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,10-11,14,16-19,24H,5,8-9,12-13H2,1H3,(H,22,25)(H,23,26)/t14-,17+,18-,19+/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3CCC3	372.459	C21H28N2O4				lincs	LSM-36147;	;formula	C21H28N2O4
chebi:61606				alpha-L-Rhap-(1->6)-D-Glcp		alpha-L-Rha-(1->6)-D-Glc	6-deoxy-alpha-L-mannopyranosyl-(1->6)-D-glucopyranose	Rutinose	Mabioside	OVVGHDNPYGTYIT-ROUHPGRKSA-N	6-O-(alpha-L-rhamnopyranosyl)-D-glucopyranose	alpha-L-rhamnopyranosyl-(1->6)-D-glucopyranose	C12H22O10	326.29710	C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11?,12+/m0/s1	Rutinoside	Nicotiflorin	alpha-L-rhamnosyl-(1->6)-D-glucose	Rutin	6-O-(6-deoxy-alpha-L-mannopyranosyl)-D-glucopyranose	Hesperidin	(Glc)1 (LRha)1				kegg	G00283;	;pmid	1368309	2279247;	;formula	C12H22O10;	;reaxys	1433334
chebi:129329				LSM-40880		CIRYYAWURCKBQH-JUIYCPNDSA-N	CN1C[C@@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC	InChI=1S/C29H35N3O5/c1-31-19-27-26(35-3)12-10-23(37-27)13-14-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23-,26+,27-/m1/s1	505.606	C29H35N3O5		chebi:24995		lincs	LSM-40880;	;formula	C29H35N3O5
chebi:72800				sphinga-4E,8E-dienine		(2S,3R,4E,8E)-2-aminooctadeca-4,8-diene-1,3-diol	CCCCCCCCC\\C=C\\CC\\C=C\\[C@@H](O)[C@@H](N)CO	C18H35NO2	sphingadiene	297.47600	InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h10-11,14-15,17-18,20-21H,2-9,12-13,16,19H2,1H3/b11-10+,15-14+/t17-,18+/m0/s1	sphinga-4E,8E-diene	(4E,8E,d18:2)sphingosine	trans,trans-sphinga-4,8-diene	RTQVJTLVVBJRJG-SEXYCKHXSA-N	8,9-didehydrosphingosine				reaxys	2331800;	;formula	C18H35NO2;	;lipid_maps_instance	LMSP01080010
chebi:62465				O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine zwitterion		(2S)-3-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyloxy]-2-azaniumylpropanoate	XDMCWZFLLGVIID-ULCOMTOUSA-N	beta-Galp-(1->3)-alpha-GalpNAc-(1->3)-Ser zwitterion	CC(=O)N[C@H]1[C@@H](OC[C@H]([NH3+])C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	470.42570	O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine	(2S)-3-(2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranosyloxy)-2-azaniumylpropanoate	C17H30N2O13	InChI=1S/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/t6-,7+,8+,9+,10-,11-,12-,13+,14+,16-,17-/m0/s1				formula	C17H30N2O13
chebi:94523				2-[4-(4-chlorophenyl)-2-phenyl-5-thiazolyl]acetic acid		InChI=1S/C17H12ClNO2S/c18-13-8-6-11(7-9-13)16-14(10-15(20)21)22-17(19-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)	JIEKMACRVQTPRC-UHFFFAOYSA-N	C1=CC=C(C=C1)C2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Cl	329.802	C17H12ClNO2S				lincs	LSM-5342;	;formula	C17H12ClNO2S
chebi:74582				1-(gamma-linolenoyl)-2-oleoyl-sn-glycero-3-phosphate(2-)		(6Z,9Z,12Z)-octadecatrienoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate(2-)	1-C18:3(omega-6)-2-C18:1(omega-9)-phosphatidate	C39H67O8P	(6Z,9Z,12Z)-octadecatrienoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\\C=C/C\\C=C/C\\C=C/CCCCC)COP([O-])([O-])=O	(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl phosphate	InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,37H,3-10,12,14-16,21-22,24,26-36H2,1-2H3,(H2,42,43,44)/p-2/b13-11-,19-17-,20-18-,25-23-/t37-/m1/s1	PMILXINPEBVJKS-FCFBPKLPSA-L	694.91820		chebi:58608		formula	C39H67O8P
chebi:90268				11beta,13-dihydrolactucin 15-glycoside		O(CC1=CC(=O)C2=C(C)C[C@H](O)[C@]3([C@H](C)C(=O)O[C@@]3([C@@]12[H])[H])[H])*	15-O-glycosyl-11beta,13-dihydrolactucin	11,13-dihydrolactucin 15-glycoside	C15H17O5R	277.293		chebi:35681	chebi:37667	chebi:36130	chebi:51689		formula	C15H17O5R
chebi:24678				hydroxybenzoyl-CoA		hydroxybenzoyl-CoAs		chebi:62618	chebi:22736		formula	
chebi:71954				BKM120		C18H21F3N6O2	410.39350	NVP-BKM120	5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine	InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)	Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F	CWHUFRVAEUJCEF-UHFFFAOYSA-N	BKM 120				lincs	LSM-1148;	;formula	C18H21F3N6O2;	;cas	1202777-78-3;	;patent	WO2012044727	WO2007084786	WO2012109423;	;pmid	22619567	21169255	22653967	22065080	22037215	22543857	22915752	22162589	22682985	21362200	22737248	22188813	22915751	22207485	22159814	22049316	23319457	23300274	23238639	22355357	22781393;	;reaxys	12938097
chebi:62223		chebi:10487		2-(beta-D-glucosyloxy)-cis-cinnamate		GVRIYIMNJGULCZ-QLFWQTQQSA-M	cis-coumarinate-beta-D-glucosyl	325.29070	(2Z)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoate	cis-beta-D-glucosyl-2-hydroxycinnamate	InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-5-/t10-,12-,13+,14-,15-/m1/s1	(2Z)-3-[2-(beta-D-glucopyranosyloxy)phenyl]acrylate	OC[C@H]1O[C@@H](Oc2ccccc2\\C=C/C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O	beta-D-Glucosyl-2-coumarinate	C15H17O8		chebi:36059		kegg	C05839;	;metacyc	CPD-7417;	;formula	C15H17O8
chebi:25506				neuraminates				chebi:63561		formula	
chebi:118765				2-[(2R,3R,6R)-3-[[(2-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-phenylphenyl)methyl]acetamide		489.539	C1=CC=C(C=C1)C2=CC=C(C=C2)CNC(=O)C[C@@H]3C=C[C@H]([C@@H](O3)CO)NC(=O)NC4=CC=CC=C4F	CHMWYEVRTWMFCL-DFCKQENNSA-N	C28H28FN3O4	InChI=1S/C28H28FN3O4/c29-23-8-4-5-9-24(23)31-28(35)32-25-15-14-22(36-26(25)18-33)16-27(34)30-17-19-10-12-21(13-11-19)20-6-2-1-3-7-20/h1-15,22,25-26,33H,16-18H2,(H,30,34)(H2,31,32,35)/t22-,25+,26-/m0/s1				lincs	LSM-30214;	;formula	C28H28FN3O4
chebi:102957				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C27H38N4O5S	530.682	InChI=1S/C27H38N4O5S/c1-18-14-31(16-25-28-9-12-37-25)19(2)17-36-23-13-21(29-26(32)20-7-10-35-11-8-20)5-6-22(23)27(33)30(3)15-24(18)34-4/h5-6,9,12-13,18-20,24H,7-8,10-11,14-17H2,1-4H3,(H,29,32)/t18-,19-,24+/m0/s1	FGARXSMYVPQAMN-AXHZCLLHSA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4		chebi:24995		lincs	LSM-14303;	;formula	C27H38N4O5S
chebi:16553		chebi:22097	chebi:13451	chebi:9809		UDP-4-dehydro-6-deoxy-D-glucose		DDWGQQADOIMFOI-JOCQNMFKSA-N	C15H22N2O16P2	548.28658	InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6-,9-,10+,11-,12-,13-,14?/m1/s1	uridine 5'-[3-(6-deoxy-D-xylo-hexopyranosyl-4-ulose ) dihydrogen diphosphate]	C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O		chebi:17297		formula	C15H22N2O16P2
chebi:80656				all-trans-4-oxoretinoic acid		C\\C(\\C=C\\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(/C)=C/C(O)=O	4-oxoretinoic acid	GGCUJPCCTQNTJF-FRCNGJHJSA-N	314.41860	C20H26O3	InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+				kegg	C16678;	;hmdb	HMDB06285;	;formula	C20H26O3;	;cas	38030-57-8;	;reaxys	2878846;	;pmid	2051220	435468	2772923
chebi:42995				2-(3,4-dihydro-3-oxo-2H-benzo[b][1,4]thiazin-2-yl)-N-hydroxyacetamide		UKDWCJNGBPZOBU-MRVPVSSYSA-N	2-(3,4-DIHYDRO-3-OXO-2H-BENZO[B][1,4]THIAZIN-2-YL)-N-HYDROXYACETAMIDE	C10H10N2O3S	238.26408	[H]ON([H])C(=O)C([H])([H])[C@@]1([H])Sc2c([H])c([H])c([H])c([H])c2N([H])C1=O	InChI=1S/C10H10N2O3S/c13-9(12-15)5-8-10(14)11-6-3-1-2-4-7(6)16-8/h1-4,8,15H,5H2,(H,11,14)(H,12,13)/t8-/m1/s1	N-hydroxy-2-[(2R)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide		chebi:24650		pdbechem	GNR;	;formula	C10H10N2O3S
chebi:76133				droxicam		C16H11N3O5S	droxicam	OEHFRZLKGRKFAS-UHFFFAOYSA-N	CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O	5-methyl-3-(pyridin-2-yl)-2H,5H-[1,3]oxazino[5,6-c][1,2]benzothiazine-2,4(3H)-dione 6,6-dioxide	InChI=1S/C16H11N3O5S/c1-18-13-14(10-6-2-3-7-11(10)25(18,22)23)24-16(21)19(15(13)20)12-8-4-5-9-17-12/h2-9H,1H3	357.34100	droxicamum				wikipedia	Droxicam;	;kegg	D07267;	;formula	C16H11N3O5S;	;cas	90101-16-9;	;patent	US4563452	US4797482;	;pmid	23656309	1365491	1507922	12093490	1507923	2778095	1545609	8656732	3762266	1365490	3110512	1507924	3221746	1365486	1365489	8616003	1487550	3278945	8489815	1365487	8983932	8492964	3489870	1365484;	;reaxys	6006252
chebi:108549				2-chloro-N-(2-phenylethyl)benzamide		C15H14ClNO	C1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2Cl	259.731	PLSUZSSOFMKWLH-UHFFFAOYSA-N	InChI=1S/C15H14ClNO/c16-14-9-5-4-8-13(14)15(18)17-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18)				lincs	LSM-19923;	;formula	C15H14ClNO
chebi:96092				N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		C28H33N5O6S	RZEXHRSKTOKTQU-OHUGHZGNSA-N	567.659	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3OC)O[C@@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@@H](C)CO	InChI=1S/C28H33N5O6S/c1-19-14-33(20(2)17-34)28(35)23-12-21(10-11-22-8-6-7-9-24(22)38-5)13-29-27(23)39-25(19)15-32(4)40(36,37)26-16-31(3)18-30-26/h6-9,12-13,16,18-20,25,34H,14-15,17H2,1-5H3/t19-,20+,25-/m1/s1		chebi:51683		lincs	LSM-7471;	;formula	C28H33N5O6S
chebi:27441		chebi:4225	chebi:21069		D-prephenyl lactate		LNGMWZFHTXFDNM-RBDZCENOSA-N	298.24550	D-Prephenyllactate	C[C@@H](O)C(=O)O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O	cis-1-(2-carboxy-2-oxoethyl)-4-{[(2R)-2-hydroxypropanoyl]oxy}cyclohexa-2,5-diene-1-carboxylic acid	InChI=1S/C13H14O8/c1-7(14)11(18)21-8-2-4-13(5-3-8,12(19)20)6-9(15)10(16)17/h2-5,7-8,14H,6H2,1H3,(H,16,17)(H,19,20)/t7-,8-,13+/m1/s1	C13H14O8		chebi:36145	chebi:83219		kegg	C00994;	;formula	C13H14O8
chebi:69381				Didehydrostemofoline		XNUWGEPKIOWLHQ-YXLBZEPUSA-N	Aspargamine A	385.45350	C22H27NO5	InChI=1S/C22H27NO5/c1-5-6-8-21-14-7-9-23(21)13-10-15(21)27-22(14)16(13)11(2)18(28-22)19-17(25-4)12(3)20(24)26-19/h6,8,11,13-16H,5,7,9-10H2,1-4H3/b8-6+,19-18-/t11-,13-,14-,15-,16+,21?,22+/m0/s1	[H][C@]12C[C@@H]3O[C@@]4(O\\C([C@@H](C)[C@]14[H])=C1OC(=O)C(C)=C/1OC)[C@@]1([H])CCN2[C@@]31\\C=C\\CC				pmid	21902195;	;formula	C22H27NO5
chebi:128415				[(8S,9R,10R)-6-(4-fluorophenyl)sulfonyl-9-[4-(5-pyrimidinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C25H27FN4O3S	C1CCN2[C@H](CN(C1)S(=O)(=O)C3=CC=C(C=C3)F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CN=CN=C5	482.572	InChI=1S/C25H27FN4O3S/c26-21-7-9-22(10-8-21)34(32,33)29-11-1-2-12-30-23(15-29)25(24(30)16-31)19-5-3-18(4-6-19)20-13-27-17-28-14-20/h3-10,13-14,17,23-25,31H,1-2,11-12,15-16H2/t23-,24+,25-/m1/s1	RKMNLHXHBJLNPW-DSNGMDLFSA-N				lincs	LSM-39970;	;formula	C25H27FN4O3S
chebi:41712				2-hydroperoxycoelenterazine		InChI=1S/C26H21N3O5/c30-20-10-6-18(7-11-20)15-26(34-33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m0/s1	455.46216	HOSWCJDTHOAORT-SANMLTNESA-N	(2S)-8-benzyl-2-hydroperoxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(2H)-one	[H]OO[C@@]1(N=C2N(C([H])=C(N=C2C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c2c([H])c([H])c(O[H])c([H])c2[H])C1=O)C([H])([H])c1c([H])c([H])c(O[H])c([H])c1[H]	C2-HYDROPEROXY-COELENTERAZINE	C26H21N3O5		chebi:35924		pdbechem	CZH;	;formula	C26H21N3O5
chebi:67218				conduritol		146.14120	OC1C=CC(O)C(O)C1O	C6H10O4	cyclohex-5-ene-1,2,3,4-tetrol	InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H	LRUBQXAKGXQBHA-UHFFFAOYSA-N		chebi:35681		wikipedia	Conduritol;	;pmid	21630704	12003543	16267592;	;formula	C6H10O4
chebi:29309				methyl		[H][C]([H])[H]	15.03452	CH3(.)	(CH3)(.)	methyl	WCYWZMWISLQXQU-UHFFFAOYSA-N	CH3	InChI=1S/CH3/h1H3	Methyl radical				beilstein	1696831;	;cas	2229-07-4;	;gmelin	57;	;formula	CH3
chebi:90799				dipeptide zwitterion		130.102	dipeptide	[NH3+]C(C(NC(C([O-])=O)*)=O)*	C4H6N2O3R2		chebi:60466		formula	C4H6N2O3R2
chebi:33982		chebi:21089	chebi:33981		sarmentose		[H]C([H])(C=O)[C@]([H])(OC)[C@@]([H])(O)[C@@]([H])(C)O	InChI=1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7+/m1/s1	D-sarmentose	2,6-dideoxy-3-O-methyl-D-xylo-hexose	C7H14O4	GOYBREOSJSERKM-VQVTYTSYSA-N	162.18366	sarmentose				beilstein	1722807;	;formula	162.18366	C7H14O4
chebi:57722				N(2),N(5)-dibenzoyl-L-ornithinate		C19H19N2O4	N(2),N(5)-dibenzoyl-L-ornithinate anion	InChI=1S/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/p-1/t16-/m0/s1	[O-]C(=O)[C@H](CCCNC(=O)c1ccccc1)NC(=O)c1ccccc1	NTRBNFOLBJWRAO-INIZCTEOSA-M	(2S)-2,5-bis(benzoylamino)pentanoate	N(2),N(5)-dibenzoyl-L-ornithinate	339.36520		chebi:59874		beilstein	6096662;	;formula	C19H19N2O4
chebi:48646				L-sorbofuranose		180.15588	RFSUNEUAIZKAJO-AMVSKUEXSA-N	C6H12O6	InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1	L-sorbofuranose	OC[C@@H]1OC(O)(CO)[C@@H](O)[C@@H]1O		chebi:17266	chebi:48680		beilstein	2206306;	;formula	C6H12O6
chebi:81866				Pyraclonil		IHHMUBRVTJMLQO-UHFFFAOYSA-N	CN(CC#C)c1c(cnn1-c1nn2CCCCc2c1Cl)C#N	314.77300	C15H15ClN6	InChI=1S/C15H15ClN6/c1-3-7-20(2)15-11(9-17)10-18-22(15)14-13(16)12-6-4-5-8-21(12)19-14/h1,10H,4-8H2,2H3				cas	158353-15-2;	;kegg	C18613;	;formula	C15H15ClN6
chebi:29415				dioxidochlorine(.)		dioxido-lambda(5)-chloranyl	OSVXSBDYLRYLIG-UHFFFAOYSA-N	ClO2	dioxidochlorine(.)	O2Cl(.)	[ClO2](.)	Chlorine peroxide	O=[Cl]=O	67.45200	InChI=1S/ClO2/c2-1-3	chlorine dioxide	(OClO)(.)		chebi:52357		cas	10049-04-4;	;kegg	C18368;	;gmelin	1265;	;formula	ClO2
chebi:28261		chebi:52	chebi:46034	chebi:18437		(+)-alpha-pinene		CC1=CC[C@@H]2C[C@H]1C2(C)C	136.23404	(+)-alpha-Pinene	(1R,5R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene	(+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE	alpha-Pinene(dextro)	(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene	InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1	(1R,5R)-pin-2-ene	(1R,5R)-alpha-pinene	C10H16	GRWFGVWFFZKLTI-RKDXNWHRSA-N		chebi:36740		pdbechem	TMH;	;kegg	C06306;	;hmdb	HMDB06525;	;formula	C10H16;	;lipid_maps_instance	LMPR0102120012;	;cas	7785-70-8;	;metacyc	CPD-8754;	;reaxys	2038653
chebi:10027				WIN I(S)		C21H28N2O3	WIN 52084 (S)	NEAZMARKCJKUMF-UHFFFAOYSA-N	5-(7-(5-Hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole	CC1COC(=N1)c1ccc(OCCCCCCCc2cc(C)no2)cc1	356.459	WIN I(S)	InChI=1S/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3		chebi:35618		kegg	C06497;	;formula	C21H28N2O3
chebi:93904				4-[amino(carboxy)methyl]-2-hydroxybenzoic acid		GXZSAQLJWLCLOX-UHFFFAOYSA-N	InChI=1S/C9H9NO5/c10-7(9(14)15)4-1-2-5(8(12)13)6(11)3-4/h1-3,7,11H,10H2,(H,12,13)(H,14,15)	211.172	C1=CC(=C(C=C1C(C(=O)O)N)O)C(=O)O	C9H9NO5		chebi:24676		lincs	LSM-4481;	;formula	C9H9NO5
chebi:61872				L-lysyl-L-alanine		InChI=1S/C9H19N3O3/c1-6(9(14)15)12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1	QOOWRKBDDXQRHC-BQBZGAKWSA-N	217.26550	Lys-Ala	C[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O	C9H19N3O3		chebi:46761		reaxys	1727359;	;formula	C9H19N3O3;	;pmid	15131313
chebi:69922				Clauraila A		255.26860	C15H13NO3	InChI=1S/C15H13NO3/c1-18-10-3-4-11-12-5-9(8-17)6-14(19-2)15(12)16-13(11)7-10/h3-8,16H,1-2H3	LEYWMXGGVZTHDM-UHFFFAOYSA-N	1,7-dimethoxy-9H-carbazole-3-carbaldehyde	COc1ccc2c(c1)[nH]c1c(OC)cc(C=O)cc21				pmid	21302964;	;formula	C15H13NO3
chebi:65993				gypsosaponin B		3-O-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]methyl-beta-D-glucuronopyranosyl gypsogenin 28-O-beta-D-glucopyranosyl-(1->3)[beta-D-xylopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->2)-beta-D-fucopyranoside	[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@]6([H])O[C@@H]([C@@H](O)[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@]6([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(=O)OC)[C@@](C)(C=O)[C@]5([H])CC[C@@]4(C)[C@]2(C)CC3)[C@H](O)[C@@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C71H112O36	beta-D-glucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->4)]-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-1-O-[(3beta)-3-{[beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-6-methyl-beta-D-glucopyranuronosyl]oxy}-23,28-dioxoolean-12-en-28-yl]-beta-D-galactopyranose	InChI=1S/C71H112O36/c1-26-37(77)44(84)55(105-62-50(90)53(103-60-47(87)42(82)40(80)32(21-72)98-60)51(27(2)97-62)101-58-45(85)38(78)30(75)23-94-58)63(96-26)107-65(92)71-18-16-66(3,4)20-29(71)28-10-11-35-67(5)14-13-36(68(6,25-74)34(67)12-15-70(35,8)69(28,7)17-19-71)100-64-56(106-61-48(88)43(83)41(81)33(22-73)99-61)52(49(89)54(104-64)57(91)93-9)102-59-46(86)39(79)31(76)24-95-59/h10,25-27,29-56,58-64,72-73,75-90H,11-24H2,1-9H3/t26-,27+,29+,30-,31-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41+,42+,43+,44+,45-,46-,47-,48-,49+,50-,51+,52+,53+,54+,55-,56-,58+,59+,60+,61+,62+,63+,64-,67+,68+,69-,70-,71+/m1/s1	AGJYKHGGYNIQGQ-KSEKXDIWSA-N	1541.62740		chebi:25248	chebi:17478		reaxys	11101556;	;formula	C71H112O36;	;pmid	17409564
chebi:116354				6-[[(2-methoxycarbonyl-3-thiophenyl)amino]-oxomethyl]-1-cyclohex-3-enecarboxylic acid		309.339	NCLPSSAAUMRJND-UHFFFAOYSA-N	InChI=1S/C14H15NO5S/c1-20-14(19)11-10(6-7-21-11)15-12(16)8-4-2-3-5-9(8)13(17)18/h2-3,6-9H,4-5H2,1H3,(H,15,16)(H,17,18)	COC(=O)C1=C(C=CS1)NC(=O)C2CC=CCC2C(=O)O	C14H15NO5S		chebi:48436		lincs	LSM-27808;	;formula	C14H15NO5S
chebi:124893				1-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C29H35Cl2N5O5	604.526	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	InChI=1S/C29H35Cl2N5O5/c1-16-12-36(17(2)15-37)28(38)22-11-21(32-29(39)33-27-18(3)34-41-19(27)4)7-9-25(22)40-26(16)14-35(5)13-20-6-8-23(30)24(31)10-20/h6-11,16-17,26,37H,12-15H2,1-5H3,(H2,32,33,39)/t16-,17-,26+/m0/s1	WFBFGDCPYFNMAV-PVRZRQTBSA-N		chebi:23697		lincs	LSM-36335;	;formula	C29H35Cl2N5O5
chebi:50090				2,2':4',2''-terthiophene		DNAIRPZIPJONCV-UHFFFAOYSA-N	InChI=1S/C12H8S3/c1-3-10(13-5-1)9-7-12(15-8-9)11-4-2-6-14-11/h1-8H	248.38992	2,2':4',2''-terthiophene	c1csc(c1)-c1csc(c1)-c1cccs1	C12H8S3		chebi:50077		beilstein	13077;	;formula	C12H8S3
chebi:97282				N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide		C21H29ClN2O5	C1C[C@H]([C@H](O[C@H]1CC(=O)NCC2=CC=CC=C2Cl)CO)NC(=O)C3CCOCC3	FKDHCSBIQDWEMT-BHIYHBOVSA-N	InChI=1S/C21H29ClN2O5/c22-17-4-2-1-3-15(17)12-23-20(26)11-16-5-6-18(19(13-25)29-16)24-21(27)14-7-9-28-10-8-14/h1-4,14,16,18-19,25H,5-13H2,(H,23,26)(H,24,27)/t16-,18-,19-/m1/s1	424.919				lincs	LSM-8661;	;formula	C21H29ClN2O5
chebi:108173				2-(4-chlorophenyl)-1-phthalazinone		256.688	QQJQSWFPMBORPH-UHFFFAOYSA-N	C14H9ClN2O	InChI=1S/C14H9ClN2O/c15-11-5-7-12(8-6-11)17-14(18)13-4-2-1-3-10(13)9-16-17/h1-9H	C1=CC=C2C(=C1)C=NN(C2=O)C3=CC=C(C=C3)Cl				lincs	LSM-19550;	;formula	C14H9ClN2O
chebi:103125				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C27H38N4O5S	FGARXSMYVPQAMN-YDIMBITNSA-N	530.682	InChI=1S/C27H38N4O5S/c1-18-14-31(16-25-28-9-12-37-25)19(2)17-36-23-13-21(29-26(32)20-7-10-35-11-8-20)5-6-22(23)27(33)30(3)15-24(18)34-4/h5-6,9,12-13,18-20,24H,7-8,10-11,14-17H2,1-4H3,(H,29,32)/t18-,19+,24-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4		chebi:24995		lincs	LSM-14470;	;formula	C27H38N4O5S
chebi:113539				3-benzamidopropanoic acid		193.200	C1=CC=C(C=C1)C(=O)NCCC(=O)O	InChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)	CWXYHOHYCJXYFQ-UHFFFAOYSA-N	C10H11NO3				lincs	LSM-24956;	;formula	C10H11NO3
chebi:76515				(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4-)		InChI=1S/C57H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,44-46,50-52,56,67-68H,4,7,10,13,16,19,22-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t46-,50-,51-,52+,56-/m1/s1	C36:6(omega-3)-CoA(4-)	1270.34700	(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA	YLCNUSFRBOPINH-JSNRCNKJSA-J	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	C57H90N7O17P3S		chebi:77330		formula	C57H90N7O17P3S
chebi:6770				meropenem trihydrate		InChI=1S/C17H25N3O5S.3H2O/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4;;;/h7-12,18,21H,5-6H2,1-4H3,(H,24,25);3*1H2/t7-,8-,9+,10+,11-,12-;;;/m1.../s1	(6S)-2-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-1beta-methyl-2,3-didehydro-1-carbapenam-3-carboxylic acid--water (1:3)	[H]O[H].[H]O[H].[H]O[H].[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O	CTUAQTBUVLKNDJ-OBZXMJSBSA-N	C17H25N3O5S.3H2O	437.50946	Merrem	Meronem				cas	119478-56-7;	;drugbank	DB00760;	;kegg	D02222;	;formula	C17H25N3O5S.3H2O
chebi:99976				N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C19H31N3O5S	413.533	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C	DDFPKKGQTCCPIA-IYOUNJFTSA-N	InChI=1S/C19H31N3O5S/c1-13-10-21(3)14(2)12-27-17-8-7-15(20-28(6,24)25)9-16(17)19(23)22(4)11-18(13)26-5/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14+,18-/m0/s1		chebi:24995		lincs	LSM-11355;	;formula	C19H31N3O5S
chebi:88796				DG(14:0/20:2(11Z,14Z)/0:0)		DG(14:0/20:2w6)	Diacylglycerol	InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,35,38H,3-10,12,14-15,18-34H2,1-2H3/b13-11-,17-16-/t35-/m0/s1	DG(14:0/20:2)	DAG(34:2)	Diglyceride	Diacylglycerol(14:0/20:2w6)	1-Myristoyl-2-eicosadienoyl-sn-glycerol	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl (11Z,14Z)-icosa-11,14-dienoate	592.934	Diacylglycerol(34:2)	Diacylglycerol(14:0/20:2n6)	DAG(14:0/20:2w6)	DAG(14:0/20:2n6)	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	C37H68O5	DG(14:0/20:2n6)	DAG(14:0/20:2)	Diacylglycerol(14:0/20:2)	YGOMWJXISJKIPY-CJZWHCSYSA-N	DG(34:2)		chebi:23899		hmdb	HMDB07022;	;pmid	20671299;	;formula	C37H68O5
chebi:83925				non-proteinogenic alpha-amino acid		non-proteinogenic alpha-amino-acids	non-proteinogenic alpha-amino-acid	non-proteinogenic alpha-amino acids		chebi:83820	chebi:33704		formula	
chebi:69086				glycyrin		C22H22O6	InChI=1S/C22H22O6/c1-12(2)5-7-15-19(26-3)11-20-17(21(15)27-4)10-16(22(25)28-20)14-8-6-13(23)9-18(14)24/h5-6,8-11,23-24H,7H2,1-4H3	FWWGXZYUURXJLK-UHFFFAOYSA-N	3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-prenylcoumarin	COc1cc2oc(=O)c(cc2c(OC)c1CC=C(C)C)-c1ccc(O)cc1O	3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one	3-(2',4'-dihydroxyphenyl)-5,7-dimethoxy-2-isopentenylcoumarin	382.40650	3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-2-one		chebi:35618		hmdb	HMDB33712;	;formula	C22H22O6;	;lipid_maps_instance	LMPK12160017;	;cas	66056-18-6;	;patent	WO2004064830;	;pmid	14643306	11575586	12127165	22074222	14608046;	;reaxys	1667250
chebi:113273				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C24H37N5O3/c1-18-8-5-6-9-21(18)14-27(4)15-23-19(2)13-28(20(3)16-30)24(31)10-7-11-29-22(17-32-23)12-25-26-29/h5-6,8-9,12,19-20,23,30H,7,10-11,13-17H2,1-4H3/t19-,20+,23-/m1/s1	C24H37N5O3	443.583	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3C)[C@@H](C)CO	UFUZIZHGCRPPRZ-ZRCGQRJVSA-N		chebi:24995		lincs	LSM-24684;	;formula	C24H37N5O3
chebi:24090				formyl phosphate(2-)		123.98940	CHO5P	[H]C(=O)OP([O-])([O-])=O	InChI=1S/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)/p-2	TVISEJUYYBUVNV-UHFFFAOYSA-L	formyl phosphate		chebi:59918		beilstein	3539822;	;formula	CHO5P
chebi:108905				1-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	C27H39N5O5	InChI=1S/C27H39N5O5/c1-16-12-32(17(2)15-33)25(34)11-21-10-22(28-27(35)29-26-18(3)30-37-19(26)4)8-9-23(21)36-24(16)14-31(5)13-20-6-7-20/h8-10,16-17,20,24,33H,6-7,11-15H2,1-5H3,(H2,28,29,35)/t16-,17-,24+/m1/s1	RRKRQZMEMKUNGW-OJLQRUNKSA-N	513.630		chebi:35618		lincs	LSM-20304;	;formula	C27H39N5O5
chebi:100436				1-(3,5-dimethyl-4-isoxazolyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		RYHWAKGNXXOPFN-CKNLXJGOSA-N	InChI=1S/C23H33N5O5/c1-13-10-24-14(2)12-32-19-9-17(25-23(30)26-21-15(3)27-33-16(21)4)7-8-18(19)22(29)28(5)11-20(13)31-6/h7-9,13-14,20,24H,10-12H2,1-6H3,(H2,25,26,30)/t13-,14+,20+/m1/s1	459.540	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C	C23H33N5O5		chebi:24995		lincs	LSM-11811;	;formula	C23H33N5O5
chebi:84374				3-ammonio-L-alanine(1+)		(2S)-2,3-diazaniumylpropanoate	InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p+1/t2-/m0/s1	PECYZEOJVXMISF-REOHCLBHSA-O	(2S)-2,3-diammoniopropanoate	[NH3+]C[C@H]([NH3+])C([O-])=O	105.11520	C3H9N2O2	(S)-2,3-diaminopropanoate(1+)				formula	C3H9N2O2
chebi:78562				saturated fatty ester C44H88O2		[*]C(=O)O[*]	649.16832	C44H88O2		chebi:35748		formula	C44H88O2
chebi:19068				1-methylpseudouridine		InChI=1S/C10H14N2O6/c1-12-2-4(9(16)11-10(12)17)8-7(15)6(14)5(3-13)18-8/h2,5-8,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,8+/m1/s1	Cn1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	258.22800	UVBYMVOUBXYSFV-XUTVFYLZSA-N	m(1)f	C10H14N2O6	(1S)-1,4-anhydro-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol				cas	13860-38-3;	;reaxys	551569;	;formula	C10H14N2O6;	;pmid	7061499	993120	22274953
chebi:70193				(7R)-7-hydroxytaxiresinol		COc1cc(ccc1O)[C@H](O)[C@H]1CO[C@@H]([C@H]1CO)c1ccc(O)c(O)c1	4-[(2S,3R,4R)-4-[(R)-hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)tetrahydrofuran-2-yl]benzene-1,2-diol	C19H22O7	InChI=1S/C19H22O7/c1-25-17-7-10(2-5-15(17)22)18(24)13-9-26-19(12(13)8-20)11-3-4-14(21)16(23)6-11/h2-7,12-13,18-24H,8-9H2,1H3/t12-,13-,18-,19+/m0/s1	PMALFGMVFUCPMK-BIPCEHGGSA-N	362.37380		chebi:25235		pmid	21138310;	;formula	C19H22O7;	;reaxys	21220935
chebi:85873				beta-D-GalpNAc-(1->4)-D-GlcpNAc6S		InChI=1S/C16H28N2O14S/c1-5(20)17-9-13(24)14(8(30-15(9)25)4-29-33(26,27)28)32-16-10(18-6(2)21)12(23)11(22)7(3-19)31-16/h7-16,19,22-25H,3-4H2,1-2H3,(H,17,20)(H,18,21)(H,26,27,28)/t7-,8-,9-,10-,11+,12-,13-,14-,15?,16+/m1/s1	2-acetamido-2-deoxy-4-O-(2-acetamido-2-deoxy-beta-D-galactopyranosyl)-6-O-sulfo-D-glucopyranose	CC(=O)N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	LWTVBQZPIKYRNQ-CAQKAZPESA-N	C16H28N2O14S	GalNAcbeta1-4(6S)GlcNAc	GalNAcb1-4(6S)GlcNAc	504.46400	N-acetyl-4-O-(N-acetyl-beta-D-galactosaminyl)-6-O-sulfo-D-glucosamine	N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-6-O-sulfo-D-glucosamine	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranose		chebi:37909		pmid	25568069;	;formula	C16H28N2O14S
chebi:81324				Lithospermoside		329.30260	C14H19NO8	InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(17)9(18)13(6)23-14-12(21)11(20)10(19)8(5-16)22-14/h1-3,7-14,16-21H,5H2/b6-3-/t7-,8-,9+,10-,11+,12-,13+,14+/m1/s1	Griffonin	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)C=C\\C2=C\\C#N)[C@H](O)[C@@H](O)[C@@H]1O	WIIDBJNWXCWLKF-VVAXPEBGSA-N				cas	63492-69-3;	;kegg	C17771;	;formula	C14H19NO8
chebi:44093				5-(1-methylethyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid		[H]OC(=O)c1nc(sc1C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2C1([H])[H]	HCUGCUQZFBURHR-LBPRGKRZSA-N	C16H18N2O2S	InChI=1S/C16H18N2O2S/c1-9(2)14-13(16(19)20)18-15(21-14)12-7-10-5-3-4-6-11(10)8-17-12/h3-6,9,12,17H,7-8H2,1-2H3,(H,19,20)/t12-/m0/s1	302.39240	5-(1-methylethyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid		chebi:48652		pdbechem	MN8;	;formula	C16H18N2O2S
chebi:117955				N-[(2R,3R,6R)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide		OYAPENMSDPHQGH-KFWWJZLASA-N	CN(C)C(=O)C[C@H]1CC[C@H]([C@@H](O1)CO)NC(=O)C2=CC=C(C=C2)F	338.375	InChI=1S/C17H23FN2O4/c1-20(2)16(22)9-13-7-8-14(15(10-21)24-13)19-17(23)11-3-5-12(18)6-4-11/h3-6,13-15,21H,7-10H2,1-2H3,(H,19,23)/t13-,14-,15+/m1/s1	C17H23FN2O4				lincs	LSM-29404;	;formula	C17H23FN2O4
chebi:105779				N-ethyl-3-[4-morpholinyl(oxo)methyl]-4-oxo-N-phenyl-1H-quinoline-6-sulfonamide		InChI=1S/C22H23N3O5S/c1-2-25(16-6-4-3-5-7-16)31(28,29)17-8-9-20-18(14-17)21(26)19(15-23-20)22(27)24-10-12-30-13-11-24/h3-9,14-15H,2,10-13H2,1H3,(H,23,26)	C22H23N3O5S	441.502	CCN(C1=CC=CC=C1)S(=O)(=O)C2=CC3=C(C=C2)NC=C(C3=O)C(=O)N4CCOCC4	FDOYZIRBMRGKPC-UHFFFAOYSA-N				lincs	LSM-17141;	;formula	C22H23N3O5S
chebi:94563				N,N-dimethyl-3-[[1-(phenylmethyl)-3-indazolyl]oxy]-1-propanamine		InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3	CNBGNNVCVSKAQZ-UHFFFAOYSA-N	C19H23N3O	309.406	CN(C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3				lincs	LSM-5423;	;formula	C19H23N3O
chebi:82207				(4S)-7-Hydroxy-4-isopropenyl-7-methyl-2-oxo-oxepanone		CC(=C)[C@H]1CCC(C)(O)OC(=O)C1	C10H16O3	InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10?/m0/s1	ZZVPZXLETLTSEB-PEHGTWAWSA-N	(4S)-7-Hydroxy-4-isopropenyl-7-methyloxepan-2-one	184.23220		chebi:25000		kegg	C19084;	;formula	C10H16O3
chebi:61556				(KDO)2-(palmitoleoyl-myristoyl)-lipid A		YMYMIWUIGJUAIZ-LSPGFKFTSA-N	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-2-({(3R)-3-[(9Z)-hexadec-9-enoyloxy]tetradecanoyl}amino)-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose	2292.80880	InChI=1S/C114H208N2O39P2/c1-7-13-19-25-31-37-39-40-42-48-54-59-65-71-95(126)145-85(69-63-57-51-45-35-29-23-17-11-5)75-94(125)116-100-108(150-98(129)76-86(70-64-58-52-46-36-30-24-18-12-6)146-96(127)72-66-60-53-47-41-38-32-26-20-14-8-2)106(154-156(137,138)139)92(82-144-113(111(133)134)78-90(102(131)105(152-113)89(123)80-118)151-114(112(135)136)77-87(121)101(130)104(153-114)88(122)79-117)148-109(100)143-81-91-103(132)107(149-97(128)74-84(120)68-62-56-50-44-34-28-22-16-10-4)99(110(147-91)155-157(140,141)142)115-93(124)73-83(119)67-61-55-49-43-33-27-21-15-9-3/h37,39,83-92,99-110,117-123,130-132H,7-36,38,40-82H2,1-6H3,(H,115,124)(H,116,125)(H,133,134)(H,135,136)(H2,137,138,139)(H2,140,141,142)/b39-37-/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,113-,114-/m1/s1	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO	C114H208N2O39P2		chebi:25051	chebi:87691		formula	C114H208N2O39P2
chebi:2258				7-Dehydrologanin tetraacetate		556.514	7-Dehydrologanin tetraacetate	C25H32O14	WXNZYXJASJZABT-SIDXAJJHSA-N	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@@H](C)C(=O)C[C@H]12	InChI=1S/C25H32O14/c1-10-17(30)7-15-16(23(31)32-6)8-34-24(19(10)15)39-25-22(37-14(5)29)21(36-13(4)28)20(35-12(3)27)18(38-25)9-33-11(2)26/h8,10,15,18-22,24-25H,7,9H2,1-6H3/t10-,15+,18+,19+,20+,21-,22+,24-,25-/m0/s1				kegg	C11668;	;formula	C25H32O14
chebi:86878				lignin cw compound-31		InChI=1S/C19H24O6/c1-12(21)13-4-7-15(8-5-13)25-18(11-20)19(22)14-6-9-16(23-2)17(10-14)24-3/h4-10,12,18-22H,11H2,1-3H3	XDNOWOQHNYLXLZ-UHFFFAOYSA-N	348.15728848799995	CC(C1=CC=C(C=C1)OC(CO)C(C=2C=CC(=C(C2)OC)OC)O)O	C19H24O6				formula	C19H24O6
chebi:35656				osmiamate		InChI=1S/N.3O.Os/q;;;-1;	nitridotrioxidoosmate(VIII)	NO3Os	nitridotrioxidoosmate(1-)	GNDOGZCHPZXPCG-UHFFFAOYSA-N	[O-][Os](=O)(=O)#N	[OsN(O)3](-)	252.23494				gmelin	26376;	;formula	NO3Os
chebi:18608				5-methyltetrahydrofolate(2-)		(2S)-2-{[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]amino}pentanedioate	(6S)-5-methyltetrahydrofolate	InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/p-2/t12-,13-/m0/s1	ZNOVTXRBGFNYRX-STQMWFEESA-L	CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12	C20H23N7O6	(6S)-5-methyl-5,6,7,8-tetrahydrofolate	457.43990		chebi:28965	chebi:20612		beilstein	10132446;	;formula	C20H23N7O6
chebi:76108				1-O-[6-O-(1-naphthylcarbamoyl)-alpha-D-galactopyranosyl]-N-hexacosanoylphytosphingosine		C61H106N2O10	alpha-GalCer-6"(1-naphthyl)carbamate	1027.50170	N-{(2S,3S,4R)-3,4-dihydroxy-1-[6-O-(naphthalen-1-ylcarbamoyl)-alpha-D-galactopyranosyloxy]octadecan-2-yl}hexacosanamide	NC-alpha-GalCer	InChI=1S/C61H106N2O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-46-55(65)62-52(56(66)53(64)45-36-34-32-30-28-16-14-12-10-8-6-4-2)47-71-60-59(69)58(68)57(67)54(73-60)48-72-61(70)63-51-44-40-42-49-41-38-39-43-50(49)51/h38-44,52-54,56-60,64,66-69H,3-37,45-48H2,1-2H3,(H,62,65)(H,63,70)/t52-,53+,54+,56-,57-,58-,59+,60-/m0/s1	FWXGYYGDUQYCLV-DBQLOCGYSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)Nc2cccc3ccccc23)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC		chebi:59389		pmid	23960235;	;formula	C61H106N2O10
chebi:28105		chebi:1802	chebi:20332		4-chlorobenzaldehyde		4-chlorobenzaldehyde	AVPYQKSLYISFPO-UHFFFAOYSA-N	C7H5ClO	4-Chlorobenzaldehyde	Clc1ccc(C=O)cc1	InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H	140.567	4-chloranylbenzaldehyde		chebi:22698		cas	104-88-1;	;um-bbd_compid	c0418;	;kegg	C06648;	;formula	C7H5ClO
chebi:82621				monascin		monascusone B	InChI=1S/C21H26O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10,16,18H,4,6-7,9,11-12H2,1-3H3/b8-5+/t16-,18+,21-/m1/s1	CCCCCC(=O)[C@@H]1[C@H]2CC3=C(COC(\\C=C\\C)=C3)C(=O)[C@]2(C)OC1=O	358.42810	C21H26O5	XXKNHBAFFJINCK-RVEJDSBJSA-N	(3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(1E)-prop-1-en-1-yl]-3a,4,8,9a-tetrahydro-2H-furo[3,2-g][2]benzopyran-2,9(3H)-dione		chebi:37581	chebi:51721		cas	21516-68-7;	;pmid	21777645	23673903	23360447	20666456	17191930	22041455	24865672	23848565	23954466	21080714	23237237	24275089;	;formula	C21H26O5;	;reaxys	51355
chebi:87460				6-hydroxy-N-methylmyosmine		InChI=1S/C10H12N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h3-5,7H,2,6H2,1H3,(H,11,13)	C10H12N2O	LWGKCPAYDQWMMS-UHFFFAOYSA-N	CN1CCC=C1c1ccc(O)nc1	176.21510	5-(1-methyl-4,5-dihydro-1H-pyrrol-2-yl)pyridin-2(1H)-one		chebi:23763		reaxys	27655163;	;metacyc	CPD-14077;	;formula	C10H12N2O;	;pmid	22466953	24416227	24026891	25002425	25344232	25546833
chebi:101531				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		CN1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5	SOARVSRWKWCBLL-GBPFJNKXSA-N	InChI=1S/C24H33N3O5/c1-26-7-9-27(10-8-26)22(29)13-17-12-19-18-11-16(25-24(30)15-3-2-4-15)5-6-20(18)32-23(19)21(14-28)31-17/h5-6,11,15,17,19,21,23,28H,2-4,7-10,12-14H2,1H3,(H,25,30)/t17-,19+,21+,23-/m0/s1	443.537	C24H33N3O5				lincs	LSM-12894;	;formula	C24H33N3O5
chebi:95446				(2R,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile		C22H25N3OS	CCC1=CN=C(S1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCCC4)CO	DBVJKEGLTFFIFT-PCCBWWKXSA-N	379.520	InChI=1S/C22H25N3OS/c1-2-18-13-24-22(27-18)25-19(12-23)21(20(25)14-26)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h6,8-11,13,19-21,26H,2-5,7,14H2,1H3/t19-,20-,21+/m0/s1				lincs	LSM-6825;	;formula	C22H25N3OS
chebi:126960				cyclohexyl-[(1S)-1-(hydroxymethyl)-7-methoxy-2-(2-thiazolylmethyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		508.678	InChI=1S/C28H36N4O3S/c1-35-20-7-8-21-22(15-20)30-26-23(17-33)32(16-24-29-11-14-36-24)18-28(25(21)26)9-12-31(13-10-28)27(34)19-5-3-2-4-6-19/h7-8,11,14-15,19,23,30,33H,2-6,9-10,12-13,16-18H2,1H3/t23-/m1/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)C(=O)C5CCCCC5)CC6=NC=CS6)CO	C28H36N4O3S	GXKALLIITMFLID-HSZRJFAPSA-N				lincs	LSM-38523;	;formula	C28H36N4O3S
chebi:127285				N-(2-aminophenyl)-4-[[[(3R,9R,10S)-16-[[(4-fluoroanilino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzamide		InChI=1S/C43H53FN6O6/c1-28-24-50(29(2)27-51)42(53)36-23-35(47-43(54)46-34-18-16-33(44)17-19-34)20-21-39(36)56-30(3)9-7-8-22-55-40(28)26-49(4)25-31-12-14-32(15-13-31)41(52)48-38-11-6-5-10-37(38)45/h5-6,10-21,23,28-30,40,51H,7-9,22,24-27,45H2,1-4H3,(H,48,52)(H2,46,47,54)/t28-,29+,30+,40-/m0/s1	768.918	C43H53FN6O6	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N	SOCVPVCOGFDULT-ZORUDCLVSA-N		chebi:22702		lincs	LSM-38845;	;formula	C43H53FN6O6
chebi:64020				(R,S,S,S)-nebivolol		C22H25F2NO4	[2R,alphaS,2'S,alpha'S]-alpha,alpha'-[imino-bis(methylene)]bis[6-fluoro-3,4-dehydro-2H-1-benzopyran-2-methanol]	(-)-SSSR-nebivolol	[H][C@@]1(CCc2cc(F)ccc2O1)[C@@H](O)CNC[C@H](O)[C@]1([H])CCc2cc(F)ccc2O1	(1S,1'S)-2,2'-iminobis{1-[(2R,2'S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol}	(R,S,S,S)-nebivolol	l-nebivolol	KOHIRBRYDXPAMZ-YHDSQAASSA-N	405.43500	InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/m0/s1		chebi:64019		reaxys	4789058;	;formula	C22H25F2NO4
chebi:75563				3-linoleoyl-sn-glycerol		(R)-1-monolinolein	(2R)-2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate	C21H38O4	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@H](O)CO	354.52400	sn-3-monolinoleoylglycerol	WECGLUPZRHILCT-KKFOGOCZSA-N	InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-/t20-/m1/s1	MG (0:0/0:0/18:2(n-6))	3-(9Z,12Z)-octadecadienoyl-sn-glycerol		chebi:64760	chebi:75568		reaxys	6589758;	;formula	C21H38O4
chebi:83218				dimoxystrobin		C19H22N2O3	(2E)-2-{2-[(2,5-dimethylphenoxy)methyl]phenyl}-2-(methoxyimino)-N-methylacetamide	dimoxystrobine	326.38960	CNC(=O)C(=N\\OC)\\c1ccccc1COc1cc(C)ccc1C	WXUZAHCNPWONDH-DYTRJAOYSA-N	(E)-2-(methoxyimino)-N-methyl-2-[alpha-(2,5-xylyloxy)-o-tolyl]acetamide	(alphaE)-2-[(2,5-dimethylphenoxy)methyl]-alpha-(methoxyimino)-N-methylbenzeneacetamide	InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+		chebi:36816	chebi:35618	chebi:86487	chebi:29347		pesticides	dimoxystrobin;	;formula	C19H22N2O3;	;cas	149961-52-4;	;patent	MX2012002637	WO2012020774;	;reaxys	8430159;	;pmid	23786000	22063534
chebi:66764				Plectranthol B		12-O-(3-methyl-2-butenoyl)-19-O-(3,4-dihydroxybenzoyl)-11-hydroxyabieta-8,11,13-triene	536.65580	QIRPXSKEFCGQDR-FXZLDBAYSA-N	C32H40O7	[H][C@@]12CCc3cc(C(C)C)c(OC(=O)C=C(C)C)c(O)c3[C@@]1(C)CCC[C@]2(C)COC(=O)c1ccc(O)c(O)c1	InChI=1S/C32H40O7/c1-18(2)14-26(35)39-29-22(19(3)4)15-20-9-11-25-31(5,12-7-13-32(25,6)27(20)28(29)36)17-38-30(37)21-8-10-23(33)24(34)16-21/h8,10,14-16,19,25,33-34,36H,7,9,11-13,17H2,1-6H3/t25-,31+,32-/m0/s1				pmid	11558608;	;formula	C32H40O7
chebi:85195				9,10-epoxystearate		CCCCCCCCC1OC1CCCCCCCC([O-])=O	C18H33O3	InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1	9,10-epoxyoctadecanoate	IMYZYCNQZDBZBQ-UHFFFAOYSA-M	8-(3-octyloxiran-2-yl)octanoate	297.45340		chebi:57560	chebi:133585		pmid	22798687;	;formula	C18H33O3
chebi:123960				N-[(3R,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		InChI=1S/C35H60N4O5/c1-26-22-39(27(2)25-40)35(42)31-21-30(36-34(41)16-12-19-37(4)5)17-18-32(31)44-28(3)13-10-11-20-43-33(26)24-38(6)23-29-14-8-7-9-15-29/h17-18,21,26-29,33,40H,7-16,19-20,22-25H2,1-6H3,(H,36,41)/t26-,27-,28+,33-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3	616.876	XXBVUIDNUVBELT-ZQOCDUSVSA-N	C35H60N4O5		chebi:24995		lincs	LSM-35402;	;formula	C35H60N4O5
chebi:113669				1-[[(2R,3S)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C26H35ClN4O6S	567.099	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	InChI=1S/C26H35ClN4O6S/c1-16(2)28-26(34)30(5)14-23-17(3)13-31(18(4)15-32)25(33)21-7-6-8-22(24(21)37-23)29-38(35,36)20-11-9-19(27)10-12-20/h6-12,16-18,23,29,32H,13-15H2,1-5H3,(H,28,34)/t17-,18-,23-/m0/s1	ROXPMFGZZQEKHB-BSRJHKFKSA-N		chebi:35358		lincs	LSM-25101;	;formula	C26H35ClN4O6S
chebi:87449				trans-caffeoyl-CoA		(E)-3,4-dihydroxycinnamoyl-coenzyme A	trans-3,4-dihydroxycinnamoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2E)-(3,4-dihydroxyphenylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\c1ccc(O)c(O)c1	QHRGJMIMHCLHRG-ZSELIEHESA-N	trans-3,4-dihydroxycinnamoyl-coenzyme A	(E)-caffeoyl-CoA	trans-caffeoyl-coenzyme A	(E)-3,4-dihydroxycinnamoyl-CoA	(E)-caffeoyl-coenzyme A	929.67600	C30H42N7O19P3S	InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/b6-4+/t19-,23-,24-,25+,29-/m1/s1		chebi:15518		pmid	2919878;	;cas	1021913-49-4;	;reaxys	4779491;	;formula	C30H42N7O19P3S;	;metacyc	CAFFEOYL-COA
chebi:4969				Fagomine		OC[C@H]1NCC[C@@H](O)[C@@H]1O	InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5-,6-/m1/s1	C6H13NO3	147.173	YZNNBIPIQWYLDM-HSUXUTPPSA-N	Fagomine				cas	53185-12-9;	;kegg	C10144;	;knapsack	C00002038;	;formula	C6H13NO3
chebi:17735		chebi:12424	chebi:7075	chebi:21453		N,N-dimethylaniline N-oxide		InChI=1S/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3	dimethyl(phenyl)amine oxide	LKQUDAOAMBKKQW-UHFFFAOYSA-N	C8H11NO	N,N-dimethylaniline N-oxide	CN(C)(=O)c1ccccc1	dimethylaniline N-oxide	N,N-Dimethylaniline N-oxide	137.17908		chebi:16269		cas	874-52-2;	;kegg	C01183;	;formula	C8H11NO
chebi:66203				ternstroside A		InChI=1S/C22H26O11/c23-10-17-19(29)20(30)21(33-18(28)9-12-2-4-14(25)16(27)8-12)22(32-17)31-6-5-11-1-3-13(24)15(26)7-11/h1-4,7-8,17,19-27,29-30H,5-6,9-10H2/t17-,19-,20+,21-,22-/m1/s1	OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](OC(=O)Cc2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O	QAOKYQQABTYYAS-MIUGBVLSSA-N	466.43520	2-(3,4-dihydroxyphenyl)ethyl 2-O-(3,4-dihydroxyphenylethanoyl)-beta-D-glucopyranoside	C22H26O11	2-(3,4-dihydroxyphenyl)ethyl 2-O-[(3,4-dihydroxyphenyl)acetyl]-beta-D-glucopyranoside		chebi:33308	chebi:22798		reaxys	18608191;	;formula	C22H26O11;	;pmid	17067150
chebi:118978				N-[(2S,3R,6R)-6-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-1,3-benzodioxole-5-carboxamide		KTXYXNLRJUMWJA-TXTKFYIRSA-N	C25H28N2O6	InChI=1S/C25H28N2O6/c28-13-23-20(27-25(30)17-5-8-21-22(11-17)32-14-31-21)7-6-19(33-23)12-24(29)26-18-9-15-3-1-2-4-16(15)10-18/h1-5,8,11,18-20,23,28H,6-7,9-10,12-14H2,(H,26,29)(H,27,30)/t19-,20-,23-/m1/s1	C1C[C@H]([C@H](O[C@H]1CC(=O)NC2CC3=CC=CC=C3C2)CO)NC(=O)C4=CC5=C(C=C4)OCO5	452.501				lincs	LSM-30427;	;formula	C25H28N2O6
chebi:31828				Methenolone acetate		Primobolan (TN)	C22H32O3	Metenolone acetate	Methenolone acetate				cas	434-05-9;	;kegg	D01375;	;formula	C22H32O3
chebi:129338				(1R)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-methylsulfonyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)C(=O)NC5=CC(=CC=C5)F)S(=O)(=O)C)CO	530.614	C26H31FN4O5S	VETZMPBXASKKIE-QFIPXVFZSA-N	InChI=1S/C26H31FN4O5S/c1-29-21-14-19(36-2)7-8-20(21)23-24(29)22(15-32)31(37(3,34)35)16-26(23)9-11-30(12-10-26)25(33)28-18-6-4-5-17(27)13-18/h4-8,13-14,22,32H,9-12,15-16H2,1-3H3,(H,28,33)/t22-/m0/s1				lincs	LSM-40889;	;formula	C26H31FN4O5S
chebi:129708				N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		539.730	C27H45N3O6S	DRBRVKGUSIXHOZ-HJJDGDTKSA-N	InChI=1S/C27H45N3O6S/c1-19-15-30(20(2)18-31)27(32)24-14-23(28-37(5,33)34)11-12-25(24)36-21(3)8-6-7-13-35-26(19)17-29(4)16-22-9-10-22/h11-12,14,19-22,26,28,31H,6-10,13,15-18H2,1-5H3/t19-,20-,21-,26+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CC3		chebi:24995		lincs	LSM-41259;	;formula	C27H45N3O6S
chebi:133149				gamma-CEHC beta-glucuronide anion		gamma-CEHC glucuronide	2,7,8-trimethyl-2-(beta-carboxyethyl)-6-hydroxychroman beta-D-glucuronide anion	2,7,8-trimethyl-2-(beta-carboxyethyl)-6-hydroxychroman beta-glucuronide anion	gamma-CEHC beta-D-glucuronide anion		chebi:35693		formula	
chebi:66735				Persenone A		YLWJMUPPJKELEC-GQQAEKEGSA-N	378.54540	CCCCC\\C=C/C\\C=C/CCCCC\\C=C\\C(=O)CC(O)COC(C)=O	C23H38O4	InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,17-18,23,26H,3-6,9,12-16,19-20H2,1-2H3/b8-7-,11-10-,18-17+	(5E,12Z,15Z)-2-Hydroxy-4-oxo-5,12,15-henicosatrien-1-yl acetate		chebi:17135		pmid	10820058;	;formula	C23H38O4
chebi:36740		chebi:22467	chebi:10326		alpha-pinene		acintene A	136.23404	pin-2-ene	(+-)-2-pinene	alpha-Pinene	2-pinene	CC1=CCC2CC1C2(C)C	InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3	GRWFGVWFFZKLTI-UHFFFAOYSA-N	2,6,6-trimethylbicyclo[3.1.1]hept-2-ene	(+-)-alpha-pinene	pin-2(3)-ene	C10H16		chebi:17187		wikipedia	Alpha-Pinene;	;beilstein	3194807;	;kegg	C09880;	;formula	136.23404	C10H16;	;lipid_maps_instance	LMPR0102120017;	;cas	80-56-8	2437-95-8;	;um-bbd_compid	c0634;	;reaxys	3194807;	;metacyc	Alpha-pinene;	;knapsack	C00000805;	;pmid	11868675	23513743
chebi:114804				3-(9-carbazolylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione		IJTCUQCTNPSRDK-UHFFFAOYSA-N	C16H14N4S	InChI=1S/C16H14N4S/c1-19-15(17-18-16(19)21)10-20-13-8-4-2-6-11(13)12-7-3-5-9-14(12)20/h2-9H,10H2,1H3,(H,18,21)	294.376	CN1C(=NNC1=S)CN2C3=CC=CC=C3C4=CC=CC=C42				lincs	LSM-26266;	;formula	C16H14N4S
chebi:121909				1-[(2R,3R,6S)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(3-fluorophenyl)urea		C1C[C@H]([C@@H](O[C@@H]1CCNS(=O)(=O)C2=CC(=CC=C2)Cl)CO)NC(=O)NC3=CC(=CC=C3)F	FXPAFMKRDBMTQM-SXLOBPIMSA-N	InChI=1S/C21H25ClFN3O5S/c22-14-3-1-6-18(11-14)32(29,30)24-10-9-17-7-8-19(20(13-27)31-17)26-21(28)25-16-5-2-4-15(23)12-16/h1-6,11-12,17,19-20,24,27H,7-10,13H2,(H2,25,26,28)/t17-,19+,20-/m0/s1	485.959	C21H25ClFN3O5S				lincs	LSM-33352;	;formula	C21H25ClFN3O5S
chebi:28733		chebi:84022	chebi:637	chebi:19057	chebi:73869		1-linoleoyl-sn-glycero-3-phosphocholine		1-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphocholine	Lysophosphatidylcholine(18:2)	Lysophosphatidylcholine(18:2/0:0)	1-Linoleoylglycerophosphocholine	1-Linoleoyl-sn-glycero-3-phosphocholine	PC(18:2(9Z,12Z)/0:0)	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C	LyPC(18:2omega6/0:0)	SPJFYYJXNPEZDW-FTJOPAKQSA-N	LPC 18:2(9Z,12Z)/0:0	LysoPC(18:2n6/0:0)	LPC(18:2/0:0)	LPC(18:2omega6/0:0)	1-linoleoyl-GPC	InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1	C26H50NO7P	LPC(18:2n6/0:0)	LyPC(18:2n6/0:0)	PC 18:2(9Z,12Z)/0:0	1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine	Lysophosphatidylcholine(18:2omega6/0:0)	LysoPC(18:2/0:0)	LysoPC(18:2omega6/0:0)	lysophosphatidylcholine(18:2(9Z,12Z)/0:0)	1-linoleoyl-GPC (18:2)	GPC(18:2)	Lysophosphatidylcholine(18:2n6/0:0)	LysoPC(18:2)	519.65150	LysoPC 18:2(9Z,12Z)/0:0	1-18:2-lysoPC	GPC(18:2/0:0)	1-Linoleoyl-glycero-3-phosphocholine	(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate	LPC(18:2)	LyPC(18:2)	1-(9Z,12Z-octadecadienoyl)-glycero-3-phosphocholine	(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	LysoPC(18:2(9Z,12Z)/0:0)		chebi:91309		kegg	C04100;	;hmdb	HMDB10386;	;formula	C26H50NO7P;	;lipid_maps_instance	LMGP01050035;	;metacyc	CPD-8347;	;reaxys	5664613
chebi:120020				4-[[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-yl-6-purinyl]amino]methyl]benzenesulfonamide		NJODIZOLKGNJRX-INIZCTEOSA-N	C20H29N7O3S	447.556	InChI=1S/C20H29N7O3S/c1-12(2)16(10-28)24-20-25-18(17-19(26-20)27(11-23-17)13(3)4)22-9-14-5-7-15(8-6-14)31(21,29)30/h5-8,11-13,16,28H,9-10H2,1-4H3,(H2,21,29,30)(H2,22,24,25,26)/t16-/m0/s1	CC(C)[C@H](CO)NC1=NC2=C(C(=N1)NCC3=CC=C(C=C3)S(=O)(=O)N)N=CN2C(C)C		chebi:35666		lincs	LSM-31463;	;formula	C20H29N7O3S
chebi:82516				Nitrovin		Difurazone	NC(=N)NN=C(\\C=C\\c1ccc(o1)[N+]([O-])=O)/C=C/c1ccc(o1)[N+]([O-])=O	InChI=1S/C14H12N6O6/c15-14(16)18-17-9(1-3-10-5-7-12(25-10)19(21)22)2-4-11-6-8-13(26-11)20(23)24/h1-8H,(H4,15,16,18)/b3-1+,4-2+	XQCFHQBGMWUEMY-ZPUQHVIOSA-N	360.28170	C14H12N6O6				cas	804-36-4;	;kegg	D02534	C19487;	;formula	C14H12N6O6
chebi:99952				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-1-methyl-2-[oxo(1-piperidinyl)methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		AZPGNHDLGJGRCW-LBVMUVSTSA-N	437.532	InChI=1S/C25H31N3O4/c1-26-22-18(19(15-29)23(26)25(31)27-12-6-3-7-13-27)14-28-20(22)11-10-17(24(28)30)16-8-4-5-9-21(16)32-2/h4-5,8-11,18-19,22-23,29H,3,6-7,12-15H2,1-2H3/t18-,19-,22+,23-/m0/s1	CN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=CC=C4OC)[C@@H]([C@H]1C(=O)N5CCCCC5)CO	C25H31N3O4				lincs	LSM-11331;	;formula	C25H31N3O4
chebi:69546				egonol-9(Z),12(Z)linoleate		NHCDDUNWYVJRPS-NQLNTKRDSA-N	588.77340	3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate	C37H48O6	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OCCCc1cc(OC)c2oc(cc2c1)-c1ccc2OCOc2c1	InChI=1S/C37H48O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36(38)40-23-18-19-29-24-31-27-33(43-37(31)35(25-29)39-2)30-21-22-32-34(26-30)42-28-41-32/h7-8,10-11,21-22,24-27H,3-6,9,12-20,23,28H2,1-2H3/b8-7-,11-10-		chebi:35618	chebi:35748		reaxys	22007796;	;formula	C37H48O6;	;pmid	21939219
chebi:98896				2-[(3R,6aS,8S,10aS)-1-[(4-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(1-piperidinyl)ethanone		HWBWJNULPIZKLY-IVAOSVALSA-N	C1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)C4=CC=C(C=C4)F)O	434.502	InChI=1S/C23H31FN2O5/c24-17-6-4-16(5-7-17)23(29)26-13-18(27)14-30-15-21-20(26)9-8-19(31-21)12-22(28)25-10-2-1-3-11-25/h4-7,18-21,27H,1-3,8-15H2/t18-,19+,20+,21-/m1/s1	C23H31FN2O5				lincs	LSM-10275;	;formula	C23H31FN2O5
chebi:133141				1-(octadec-1-enyl)-sn-glycero-3-phosphoethanolamine zwitterion		phosphoethanolamine zwitterion (P-18:0)	PE(P-18:0/0:0) zwitterion	phosphoethanolamine zwitterion (P-18:0/0:0)	465.605	GPE(P-18:0) zwitterion	KACDZDULGKPXHT-HSZRJFAPSA-N	C(CCCCCCCCCCCCCCCC)=COC[C@H](COP(=O)(OCC[NH3+])[O-])O	PE(P-18:0) zwitterion	2-azaniumylethyl (2R)-2-hydroxy-3-[(octadec-1-en-1-yl)oxy]propyl phosphate	C23H48NO6P	1-(1-enyl-stearoyl)-GPE (P-18:0)	GPE(P-18:0/0:0) zwitterion	InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-21-23(25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/t23-/m1/s1		chebi:57514		formula	C23H48NO6P
chebi:31390				Chelilutine		COc1cc(OC)c2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC	LZJHNXHYKRKCDZ-UHFFFAOYSA-N	C22H20NO5	Chelilutine	378.399	InChI=1S/C22H20NO5/c1-23-10-15-20(18(24-2)9-19(25-3)22(15)26-4)13-6-5-12-7-16-17(28-11-27-16)8-14(12)21(13)23/h5-10H,11H2,1-4H3/q+1				kegg	C12229;	;knapsack	C00024635;	;formula	C22H20NO5
chebi:118089				2-[(2R,5S,6S)-5-[[(cyclopentylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(4-fluorophenyl)methyl]acetamide		407.480	InChI=1S/C21H30FN3O4/c22-15-7-5-14(6-8-15)12-23-20(27)11-17-9-10-18(19(13-26)29-17)25-21(28)24-16-3-1-2-4-16/h5-8,16-19,26H,1-4,9-13H2,(H,23,27)(H2,24,25,28)/t17-,18+,19-/m1/s1	C1CCC(C1)NC(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC=C(C=C3)F	C21H30FN3O4	YXHXOQQNNYPEQC-CEXWTWQISA-N				lincs	LSM-29538;	;formula	C21H30FN3O4
chebi:102344				LSM-13696		ZQFGNRPCSITOFH-UADZGEIMSA-N	557.724	InChI=1S/C34H43N3O4/c1-24-20-37(25(2)22-38)33(39)30-18-12-11-17-29(30)28-16-10-9-15-27(28)23-41-32(24)21-36(5)34(40)31(35(3)4)19-26-13-7-6-8-14-26/h6-18,24-25,31-32,38H,19-23H2,1-5H3/t24-,25+,31+,32+/m0/s1	C34H43N3O4	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)[C@@H](CC4=CC=CC=C4)N(C)C)[C@H](C)CO				lincs	LSM-13696;	;formula	C34H43N3O4
chebi:96358				1-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		UFPGTWMRZCUHBI-XXAUWVGASA-N	InChI=1S/C30H39N3O7S/c1-21-18-33(22(2)20-34)41(37,38)28-11-10-23(12-15-30(36)13-5-6-14-30)16-26(28)40-27(21)19-32(3)29(35)31-24-8-7-9-25(17-24)39-4/h7-11,16-17,21-22,27,34,36H,5-6,13-14,18-20H2,1-4H3,(H,31,35)/t21-,22+,27-/m0/s1	585.714	C30H39N3O7S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)OC)[C@H](C)CO				lincs	LSM-7737;	;formula	C30H39N3O7S
chebi:131303				(2R,3S,5R)-2-[6-[[(1S,2S)-2-hydroxycyclopentyl]amino]-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol		C15H21N5O5	GYWXTRVEUURNEW-QPIWWKSXSA-N	C1C[C@@H]([C@H](C1)O)NC2=NC=NC3=C2N=CN3[C@H]4[C@H](C([C@H](O4)CO)O)O	351.358	InChI=1S/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19)/t7-,8-,9+,11?,12-,15+/m0/s1		chebi:26394		lincs	LSM-36452;	;formula	C15H21N5O5
chebi:126950				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC	InChI=1S/C33H47N5O9S2/c1-23-18-38(24(2)21-39)33(40)29-17-26(35-48(41,42)32-20-36(4)22-34-32)10-15-30(29)47-25(3)9-7-8-16-46-31(23)19-37(5)49(43,44)28-13-11-27(45-6)12-14-28/h10-15,17,20,22-25,31,35,39H,7-9,16,18-19,21H2,1-6H3/t23-,24-,25-,31-/m1/s1	SFUGSXPFEQWGAS-GTEDWBNGSA-N	C33H47N5O9S2	721.888		chebi:24995		lincs	LSM-38513;	;formula	C33H47N5O9S2
chebi:128893				(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-yl-2-(3-pyridinylmethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C28H37N5O3	491.626	CC(C)NC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CN=CC=C5	InChI=1S/C28H37N5O3/c1-19(2)30-27(35)32-12-9-28(10-13-32)18-33(16-20-6-5-11-29-15-20)24(17-34)26-25(28)22-8-7-21(36-4)14-23(22)31(26)3/h5-8,11,14-15,19,24,34H,9-10,12-13,16-18H2,1-4H3,(H,30,35)/t24-/m1/s1	FIDLKJOXSFLNIK-XMMPIXPASA-N				lincs	LSM-40445;	;formula	C28H37N5O3
chebi:108190				2-(4-ethoxyphenyl)-3,4-dimethyl-7-[2-(1-pyrrolidinyl)ethylthio]pyrazolo[3,4-d]pyridazine		YVEXVFVRGDSMHQ-UHFFFAOYSA-N	397.539	InChI=1S/C21H27N5OS/c1-4-27-18-9-7-17(8-10-18)26-16(3)19-15(2)22-23-21(20(19)24-26)28-14-13-25-11-5-6-12-25/h7-10H,4-6,11-14H2,1-3H3	C21H27N5OS	CCOC1=CC=C(C=C1)N2C(=C3C(=NN=C(C3=N2)SCCN4CCCC4)C)C				lincs	LSM-19567;	;formula	C21H27N5OS
chebi:125441				(2S,4S,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]-9-purinyl]-3,4-dihydroxy-N-methyl-2-oxolanecarboxamide		CNC(=O)[C@@H]1C([C@@H]([C@@H](O1)N2C=NC3=C2N=C(N=C3NCC4=CC(=CC=C4)I)Cl)O)O	544.731	InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11?,12-,13-,17+/m0/s1	IPSYPUKKXMNCNQ-WLRYYPKHSA-N	C18H18ClIN6O4		chebi:26394		lincs	LSM-36932;	;formula	C18H18ClIN6O4
chebi:132913				(S,R,R,R)-nebivolol hydrochloride		C12=CC=C(C=C1CC[C@](O2)([C@@H](CNC[C@H]([C@@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F.Cl	C22H26ClF2NO4	(S,R,R,R)-nebivolol monohydrochloride	InChI=1S/C22H25F2NO4.ClH/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22;/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;1H/t17-,18-,21-,22+;/m1./s1	(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-N-{(2R)-2-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl}-2-hydroxyethan-1-aminium chloride	441.897	(1R)-1-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-({(2R)-2-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl}amino)ethan-1-ol hydrochloride	JWEXHQAEWHKGCW-VCVZPGOSSA-N				reaxys	4790733;	;formula	C22H26ClF2NO4
chebi:61824				beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-beta-D-GlcpNAc		CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	YRSGVLKUPIDFEV-JYBNDVMISA-N	beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-beta-D-glucopyranose	C20H35NO16	InChI=1S/C20H35NO16/c1-5(24)21-9-12(27)11(26)8(34-18(9)32)4-33-19-16(31)14(29)17(7(3-23)36-19)37-20-15(30)13(28)10(25)6(2-22)35-20/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11-,12-,13+,14-,15-,16-,17-,18-,19-,20+/m1/s1	545.48900				pmid	18678667;	;formula	C20H35NO16
chebi:64208				(2Z,3Z)-bis\{amino[(2-aminophenyl)sulfanyl]methylidene\}butanedinitrile		C18H16N6S2	380.49000	U0126	InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+	U 0126	(2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylene}succinonitrile	DVEXZJFMOKTQEZ-JYFOCSDGSA-N	Nc1ccccc1S\\C(N)=C(C#N)\\C(C#N)=C(/N)Sc1ccccc1N	1,4-Diamino-2,3-dicyano-1,4-bis(o-aminophenylmercapto)butadiene		chebi:51308	chebi:47989		wikipedia	U0126;	;pdbechem	5BM;	;formula	C18H16N6S2;	;cas	109511-58-2;	;pmid	22313325	22273495	22129618	22075021	22101421	22396328	22182511	22354777	22052387	21618303	22301382	22286127	22025280;	;reaxys	3483750
chebi:123017				1-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-fluorophenyl)urea		FIOSTBRHNPGFJR-FVSDWULHSA-N	485.506	C1COCCN1C(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)F	C25H28FN3O6	InChI=1S/C25H28FN3O6/c26-15-1-3-16(4-2-15)27-25(32)28-17-5-6-21-19(11-17)20-12-18(34-22(14-30)24(20)35-21)13-23(31)29-7-9-33-10-8-29/h1-6,11,18,20,22,24,30H,7-10,12-14H2,(H2,27,28,32)/t18-,20+,22-,24-/m0/s1				lincs	LSM-34460;	;formula	C25H28FN3O6
chebi:53487				all-cis-docosa-7,10,13,16-tetraenoic acid		Adrenic acid	InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-	332.52000	C22H36O2	all-cis-7,10,13,16-docosatetraenoic acid	7Z,10Z,13Z,16Z-docosatetraenoic acid	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(O)=O	(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid	cis,cis,cis,cis-Docosa-7,10,13,16-tetraensaeure	(7Z,10Z,13Z,16Z)-Docosa-7,10,13,16-tetraenoic acid	adrenic acid	7,10,13,16-Docosatetraenoic acid	TWSWSIQAPQLDBP-DOFZRALJSA-N		chebi:61205		beilstein	1914611;	;kegg	C16527;	;formula	C22H36O2;	;lipid_maps_instance	LMFA01030178;	;cas	28874-58-0;	;reaxys	1914611;	;pmid	3021726	1532827	17291553	2538146	11971947
chebi:88830				Thiocarbamic acid		DKVNPHBNOWQYFE-UHFFFAOYSA-N	93.173	C(=N)(S)S	sulfanylmethanimidothioic acid	InChI=1S/CH3NS2/c2-1(3)4/h(H3,2,3,4)	Thiocarbamate	CH3NS2				hmdb	HMDB61934;	;pmid	729714	14782663	13166887	1112403	14957737	5948935;	;formula	CH3NS2
chebi:119473				3-cyclohexyl-1-[[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		571.705	C30H38FN3O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC(=CC=C3)F)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	YAJYINBQFXCAPI-WENCSYSZSA-N	InChI=1S/C30H38FN3O5S/c1-21-18-34(22(2)20-35)40(37,38)29-15-14-24(13-12-23-8-7-9-25(31)16-23)17-27(29)39-28(21)19-33(3)30(36)32-26-10-5-4-6-11-26/h7-9,14-17,21-22,26,28,35H,4-6,10-11,18-20H2,1-3H3,(H,32,36)/t21-,22+,28+/m1/s1				lincs	LSM-30921;	;formula	C30H38FN3O5S
chebi:124609				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		InChI=1S/C27H38N4O6S/c1-17(2)28-27(34)29-21-9-12-24-23(13-21)26(33)31(20(5)16-32)14-19(4)25(37-24)15-30(6)38(35,36)22-10-7-18(3)8-11-22/h7-13,17,19-20,25,32H,14-16H2,1-6H3,(H2,28,29,34)/t19-,20+,25+/m0/s1	PKTRFCGFRBZOLH-WZOHSFFVSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO	546.681	C27H38N4O6S		chebi:35358		lincs	LSM-36051;	;formula	C27H38N4O6S
chebi:98416				3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]oxan-3-yl]benzamide		407.480	InChI=1S/C21H30FN3O4/c22-16-5-3-4-15(12-16)21(28)24-18-7-6-17(29-19(18)14-26)13-20(27)23-8-11-25-9-1-2-10-25/h3-5,12,17-19,26H,1-2,6-11,13-14H2,(H,23,27)(H,24,28)/t17-,18-,19+/m1/s1	C1CCN(C1)CCNC(=O)C[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	DCVAKYLGJMAIQD-QRVBRYPASA-N	C21H30FN3O4				lincs	LSM-9795;	;formula	C21H30FN3O4
chebi:97845				(2S,3S,3aR,9bR)-7-(4-fluorophenyl)-3-(hydroxymethyl)-1-methyl-6-oxo-N-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C25H24FN3O3/c1-28-22-19(20(14-30)23(28)24(31)27-17-5-3-2-4-6-17)13-29-21(22)12-11-18(25(29)32)15-7-9-16(26)10-8-15/h2-12,19-20,22-23,30H,13-14H2,1H3,(H,27,31)/t19-,20-,22+,23-/m0/s1	CN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=C(C=C4)F)[C@@H]([C@H]1C(=O)NC5=CC=CC=C5)CO	FCBXOAREBJGYON-RLBLXZPPSA-N	C25H24FN3O3	433.476				lincs	LSM-9224;	;formula	C25H24FN3O3
chebi:118102				N-[(2R,3R,6R)-6-[2-[[(4-chloroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]cyclohexanecarboxamide		437.961	CMUIIZXJLAYAHO-AQNXPRMDSA-N	InChI=1S/C22H32ClN3O4/c23-16-6-8-17(9-7-16)25-22(29)24-13-12-18-10-11-19(20(14-27)30-18)26-21(28)15-4-2-1-3-5-15/h6-9,15,18-20,27H,1-5,10-14H2,(H,26,28)(H2,24,25,29)/t18-,19-,20+/m1/s1	C22H32ClN3O4	C1CCC(CC1)C(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)NC3=CC=C(C=C3)Cl				lincs	LSM-29551;	;formula	C22H32ClN3O4
chebi:95897				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C24H37N5O3	443.583	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)C)N=N2)[C@H](C)CO	InChI=1S/C24H37N5O3/c1-18-7-9-21(10-8-18)13-27(4)15-23-19(2)12-29(20(3)16-30)24(31)6-5-11-28-14-22(17-32-23)25-26-28/h7-10,14,19-20,23,30H,5-6,11-13,15-17H2,1-4H3/t19-,20+,23+/m0/s1	XSAFYGBYABXFOO-MIZPHKNDSA-N		chebi:24995		lincs	LSM-7276;	;formula	C24H37N5O3
chebi:71477				guanosine 3'-diphosphate 5'-triphosphate(7-)		KCPMACXZAITQAX-UUOKFMHZSA-G	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1O	guanosine 3'-diphosphate 5'-triphosphate	3'-O-[(phosphonatooxy)phosphinato]-5'-O-({[(phosphonatooxy)phosphinato]oxy}phosphinato)guanosine	C10H11N5O20P5	InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/p-7/t3-,5-,6-,9-/m1/s1	676.08470				reaxys	6888426;	;formula	C10H11N5O20P5
chebi:114292				2-[(6-chloro-2-phenyl-1-benzimidazolyl)oxy]acetic acid		C1=CC=C(C=C1)C2=NC3=C(N2OCC(=O)O)C=C(C=C3)Cl	KWURJTBVNPJIGP-UHFFFAOYSA-N	302.713	C15H11ClN2O3	InChI=1S/C15H11ClN2O3/c16-11-6-7-12-13(8-11)18(21-9-14(19)20)15(17-12)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20)				lincs	LSM-25752;	;formula	C15H11ClN2O3
chebi:46458				(7R)-7-(5,6-dihydro-8H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-formyl-2,7-dihydro-1,4-thiazepine-3-carboxylic acid		(7R)-7-(5,6-dihydro-8H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-formyl-2,7-dihydro-1,4-thiazepine-3-carboxylic acid	307.32614	InChI=1S/C13H13N3O4S/c17-5-8-3-14-10(13(18)19)7-21-12(8)9-4-16-1-2-20-6-11(16)15-9/h3-5,12H,1-2,6-7H2,(H,18,19)/t12-/m1/s1	CTKODGPKPNVQNS-GFCCVEGCSA-N	[H]OC(=O)C1=NC([H])=C(C([H])=O)[C@@]([H])(SC1([H])[H])c1nc2n(c1[H])C([H])([H])C([H])([H])OC2([H])[H]	7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-FORMYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID	C13H13N3O4S		chebi:48895		pdbechem	WY4;	;formula	C13H13N3O4S
chebi:7239				N-Acylmuramate		278.236	C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC([*])=O)C(O)=O	N-Acylmuramate	C10H16NO8R				kegg	C02173;	;formula	C10H16NO8R
chebi:68169				meso-dihydroguaiaretic acid		ADFOLUXMYYCTRR-OKILXGFUSA-N	dihydroguaiaretic acid	4,4'-dihydroxy-3,3'-dimethoxylignan	330.41800	COc1cc(C[C@H](C)[C@H](C)Cc2ccc(O)c(OC)c2)ccc1O	C20H26O4	4,4'-[(2R,3S)-2,3-dimethylbutane-1,4-diyl]bis(2-methoxyphenol)	InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14+		chebi:25235		pmid	21627109;	;formula	C20H26O4;	;reaxys	3157473
chebi:121512				2-[(1-oxo-2-phenoxyethyl)amino]benzoic acid methyl ester		DJNDEMVSWNRGSC-UHFFFAOYSA-N	C16H15NO4	285.295	COC(=O)C1=CC=CC=C1NC(=O)COC2=CC=CC=C2	InChI=1S/C16H15NO4/c1-20-16(19)13-9-5-6-10-14(13)17-15(18)11-21-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,17,18)		chebi:48470		lincs	LSM-32955;	;formula	C16H15NO4
chebi:104844				N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		561.735	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C	C29H43N3O6S	DKJIIKWCTXJSNY-KKQCDPINSA-N	InChI=1S/C29H43N3O6S/c1-21-18-32(22(2)20-33)29(34)26-17-24(30-39(35,36)25-12-7-6-8-13-25)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-31(4)5/h6-8,12-15,17,21-23,28,30,33H,9-11,16,18-20H2,1-5H3/t21-,22-,23-,28+/m0/s1		chebi:24995		lincs	LSM-16207;	;formula	C29H43N3O6S
chebi:119521				LSM-30968		ZTEKSXAQYWYLFD-HHJKRLRDSA-N	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)C=CC4=CC=CC=C4)[C@@H](C)CO	533.620	C29H35N5O5	InChI=1S/C29H35N5O5/c1-18-15-34(19(2)17-35)28(36)24-13-23(12-11-22-9-7-6-8-10-22)14-30-27(24)38-25(18)16-33(5)29(37)31-26-20(3)32-39-21(26)4/h6-14,18-19,25,35H,15-17H2,1-5H3,(H,31,37)/t18-,19+,25-/m1/s1				lincs	LSM-30968;	;formula	C29H35N5O5
chebi:91379				1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-4-piperidinol		NMJMRSQTDLRCRQ-UHFFFAOYSA-N	535.660	C28H33N5O4S	CC(C)S(=O)(=O)C1=CC=CC=C1NC2=CC(=NC3=C2C=CN3)NC4=C(C=C(C=C4)N5CCC(CC5)O)OC	InChI=1S/C28H33N5O4S/c1-18(2)38(35,36)26-7-5-4-6-23(26)30-24-17-27(32-28-21(24)10-13-29-28)31-22-9-8-19(16-25(22)37-3)33-14-11-20(34)12-15-33/h4-10,13,16-18,20,34H,11-12,14-15H2,1-3H3,(H3,29,30,31,32)				lincs	LSM-1105;	;formula	C28H33N5O4S
chebi:127451				3-cyclopentyl-1-[[(2S,3R,4S)-4-(hydroxymethyl)-3-[4-(3-pyridinyl)phenyl]-2-azetidinyl]methyl]-1-methylurea		394.511	InChI=1S/C23H30N4O2/c1-27(23(29)25-19-6-2-3-7-19)14-20-22(21(15-28)26-20)17-10-8-16(9-11-17)18-5-4-12-24-13-18/h4-5,8-13,19-22,26,28H,2-3,6-7,14-15H2,1H3,(H,25,29)/t20-,21-,22-/m1/s1	CN(C[C@@H]1[C@H]([C@H](N1)CO)C2=CC=C(C=C2)C3=CN=CC=C3)C(=O)NC4CCCC4	WDNBJCSFHKNLMI-YPAWHYETSA-N	C23H30N4O2				lincs	LSM-39009;	;formula	C23H30N4O2
chebi:77265				3-sulfolactaldehyde		C3H6O5S	OC(CS(O)(=O)=O)C=O	InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h1,3,5H,2H2,(H,6,7,8)	2-hydroxy-3-oxopropane-1-sulfonic acid	154.14200	sulpholactaldehyde	2-hydroxy-3-sulfopropanal	GVEIZEMJOBQMCQ-UHFFFAOYSA-N		chebi:26282	chebi:35681	chebi:47901		metacyc	CPD-16503;	;formula	C3H6O5S
chebi:89319				DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/0:0)		1-Docosapentaenoyl-2-linoleoyl-sn-glycerol	DAG(22:5/18:2)	Diacylglycerol(22:5w3/18:2w6)	Diglyceride	Diacylglycerol	(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate	Diacylglycerol(40:7)	667.015	DAG(40:7)	DG(22:5n3/18:2n6)	DG(22:5w3/18:2w6)	DG(22:5/18:2)	C43H70O5	SBQQDCWXRMEXSL-NNZCLDOESA-N	O(C[C@](CO)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])C(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	DAG(22:5w3/18:2w6)	DG(40:7)	Diacylglycerol(22:5/18:2)	Diacylglycerol(22:5n3/18:2n6)	DAG(22:5n3/18:2n6)	InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,25,27,41,44H,3-4,6,8-10,15-16,20,24,26,28-40H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-/t41-/m0/s1		chebi:18035		hmdb	HMDB07741;	;pmid	20671299;	;formula	C43H70O5
chebi:44182				2-(acetylamino)-3-methyl-5-sulfamoyl-1,3,4-thiadiazol-3-ium		[H]N([H])S(=O)(=O)c1n[n+](c(s1)N([H])C(=O)C([H])([H])[H])C([H])([H])[H]	237.28212	2-(acetylamino)-3-methyl-5-sulfamoyl-1,3,4-thiadiazol-3-ium	5-ACETAMIDO-4-METHYL-1,3,4-THIADIAZOLE-2-SULFONAMIDE	InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/p+1	FLOSMHQXBMRNHR-UHFFFAOYSA-O	C5H9N4O3S2		chebi:35358		pdbechem	MZM;	;formula	C5H9N4O3S2
chebi:67673				Adenolin B		WCTFNFXLZNQINE-SCRDNNAUSA-N	InChI=1S/C22H30O8/c1-10-12-6-13(24)15-20-9-30-22(28,21(15,7-12)17(10)26)18(27)16(20)19(3,5-4-14(20)25)8-29-11(2)23/h12-16,18,24-25,27-28H,1,4-9H2,2-3H3/t12-,13+,14-,15-,16+,18-,19-,20-,21-,22+/m0/s1	422.46880	[H][C@]12C[C@@H](O)[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])[C@@](C)(CC[C@@H]5O)COC(C)=O)[C@]3(C1)C(=O)C2=C	C22H30O8				pmid	21534539;	;formula	C22H30O8
chebi:78239				3-methyl-L-tyrosine zwitterion		3-methyl-L-tyrosine	(2S)-2-azaniumyl-3-(4-hydroxy-3-methylphenyl)propanoate	Cc1cc(C[C@H]([NH3+])C([O-])=O)ccc1O	C10H13NO3	MQHLULPKDLJASZ-QMMMGPOBSA-N	InChI=1S/C10H13NO3/c1-6-4-7(2-3-9(6)12)5-8(11)10(13)14/h2-4,8,12H,5,11H2,1H3,(H,13,14)/t8-/m0/s1	195.21510	3-methyltyrosine zwitterion	(2S)-2-ammonio-3-(4-hydroxy-3-methylphenyl)propanoate				pmid	22187429;	;formula	C10H13NO3;	;metacyc	CPD-16511
chebi:106285				LSM-17646		C22H35N3O5S	InChI=1S/C22H35N3O5S/c1-6-8-18-9-10-21-19(12-18)30-20(14-24(5)22(27)23-11-7-2)16(3)13-25(17(4)15-26)31(21,28)29/h6,8-10,12,16-17,20,26H,7,11,13-15H2,1-5H3,(H,23,27)/t16-,17-,20+/m1/s1	BVEGZLWFKAUDHP-HLIPFELVSA-N	453.597	CCCNC(=O)N(C)C[C@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C=CC)[C@H](C)CO)C				lincs	LSM-17646;	;formula	C22H35N3O5S
chebi:60386				di-trans,poly-cis-dodecaprenyl diphosphate(3-)		992.35550	(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-yl diphosphate	InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-	di-trans,poly-cis-dodecaprenyl diphosphate trianion	WURMRKUXTPWSRM-VAWIHWGVSA-K	C60H97O7P2	di-trans,nona-cis-dodecaprenyl diphosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O				pmid	19447338;	;formula	C60H97O7P2
chebi:95605				N-[[(2S,3R)-8-(2-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyrazinecarboxamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO	YCBIAWRDDHRJGU-SAHWJRBASA-N	493.531	InChI=1S/C26H28FN5O4/c1-16-13-32(17(2)15-33)25(34)20-10-18(19-6-4-5-7-21(19)27)11-30-24(20)36-23(16)14-31(3)26(35)22-12-28-8-9-29-22/h4-12,16-17,23,33H,13-15H2,1-3H3/t16-,17+,23-/m1/s1	C26H28FN5O4				lincs	LSM-6984;	;formula	C26H28FN5O4
chebi:101913				3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		C18H18FN3O4S	InChI=1S/C18H18FN3O4S/c19-12-3-1-2-11(8-12)17(25)21-14-5-4-13(26-15(14)10-23)9-16(24)22-18-20-6-7-27-18/h1-8,13-15,23H,9-10H2,(H,21,25)(H,20,22,24)/t13-,14-,15+/m1/s1	UCAVQNBXNWPRQF-KFWWJZLASA-N	391.418	C1=CC(=CC(=C1)F)C(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=NC=CS3				lincs	LSM-13274;	;formula	C18H18FN3O4S
chebi:34058				1,3-dibenzyltetramethyldisiloxane		314.56944	1,3-Dibenzyltetramethyldisiloxane	1,1,3,3-tetramethyl-1,3-bis(phenylmethyl)disiloxane	InChI=1S/C18H26OSi2/c1-20(2,15-17-11-7-5-8-12-17)19-21(3,4)16-18-13-9-6-10-14-18/h5-14H,15-16H2,1-4H3	C[Si](C)(Cc1ccccc1)O[Si](C)(C)Cc1ccccc1	JOZICAJUSHUZLD-UHFFFAOYSA-N	C18H26OSi2	1,3-dibenzyl-1,1,3,3-tetramethyldisiloxane				cas	1833-27-8;	;beilstein	2942429;	;kegg	C14252;	;formula	C18H26OSi2
chebi:115668				2-[[(4-fluoro-2-nitroanilino)-sulfanylidenemethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester		ZWPGINLNSOSFIM-UHFFFAOYSA-N	423.484	C18H18FN3O4S2	InChI=1S/C18H18FN3O4S2/c1-26-17(23)15-11-5-3-2-4-6-14(11)28-16(15)21-18(27)20-12-8-7-10(19)9-13(12)22(24)25/h7-9H,2-6H2,1H3,(H2,20,21,27)	COC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NC3=C(C=C(C=C3)F)[N+](=O)[O-]				lincs	LSM-27125;	;formula	C18H18FN3O4S2
chebi:17211		chebi:42877	chebi:24223	chebi:14299	chebi:5332		geranyl diphosphate		CC(C)=CCC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O	(2E)-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate	314.20912	InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+	Geranyl diphosphate	geranyl pyrophosphate	GERANYL DIPHOSPHATE	GVVPGTZRZFNKDS-JXMROGBWSA-N	C10H20O7P2		chebi:37531		cas	763-10-0;	;pdbechem	GPP;	;kegg	C00341;	;formula	C10H20O7P2;	;lipid_maps_instance	LMPR0102010001;	;beilstein	1915690;	;drugbank	DB02552;	;pmid	23607888	19049370	7753173	19856009;	;knapsack	C00000846;	;reaxys	1915690
chebi:71627				2,3,4-saturated fatty acid(1-)		a 2,3,4-saturated fatty acid	[O-]C(=O)CCC[*]	C4H6O2R		chebi:28868		metacyc	CPD66-39;	;formula	C4H6O2R
chebi:85626				N-hydroxyhexadecenoylsphingosine-1-phosphocholine		SM(d18:1/16:1(OH))	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C39H77N2O7P	717.011642		chebi:17636		formula	C39H77N2O7P
chebi:91337				3-[6-[4-(trifluoromethoxy)anilino]-4-pyrimidinyl]benzamide		InChI=1S/C18H13F3N4O2/c19-18(20,21)27-14-6-4-13(5-7-14)25-16-9-15(23-10-24-16)11-2-1-3-12(8-11)17(22)26/h1-10H,(H2,22,26)(H,23,24,25)	WEVYNIUIFUYDGI-UHFFFAOYSA-N	C18H13F3N4O2	374.317	C1=CC(=CC(=C1)C(=O)N)C2=CC(=NC=N2)NC3=CC=C(C=C3)OC(F)(F)F				lincs	LSM-1022;	;formula	C18H13F3N4O2
chebi:119104				N-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide		MINIXHYBIVPWCS-QILLFSRXSA-N	C20H23FN4O4	C1C[C@@H]([C@H](O[C@@H]1CC(=O)NCC2=CC=CC=C2F)CO)NC(=O)C3=NC=CN=C3	InChI=1S/C20H23FN4O4/c21-15-4-2-1-3-13(15)10-24-19(27)9-14-5-6-16(18(12-26)29-14)25-20(28)17-11-22-7-8-23-17/h1-4,7-8,11,14,16,18,26H,5-6,9-10,12H2,(H,24,27)(H,25,28)/t14-,16-,18+/m0/s1	402.420				lincs	LSM-30553;	;formula	C20H23FN4O4
chebi:37772				nonaoxidotrimolybdenum		[Mo3O9]	[Mo3O6(mu-O)3]	cyclo-tri-mu-oxido-tris(dioxidomolybdenum)	trimolybdenum nonaoxide	PTUMCTKUEJBCQN-UHFFFAOYSA-N	Mo3O9	O=[Mo]1(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O1	431.81460	hexaoxidotri-mu-oxido-triangulo-trimolybdenum	InChI=1S/3Mo.9O				cas	12163-83-6;	;gmelin	102390;	;formula	Mo3O9
chebi:94058				3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoic acid ethyl ester		C8H11N3O4	ZOQNOENAESEUEA-UHFFFAOYSA-N	InChI=1S/C8H11N3O4/c1-2-15-6(12)4-3-5-7(13)9-8(14)11-10-5/h2-4H2,1H3,(H2,9,11,13,14)	213.191	CCOC(=O)CCC1=NNC(=O)NC1=O		chebi:35748		lincs	LSM-4659;	;formula	C8H11N3O4
chebi:115622				N-[4-(4-morpholinyl)phenyl]-5-(2-nitrophenyl)-2-furancarboxamide		C1COCCN1C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)C4=CC=CC=C4[N+](=O)[O-]	C21H19N3O5	InChI=1S/C21H19N3O5/c25-21(22-15-5-7-16(8-6-15)23-11-13-28-14-12-23)20-10-9-19(29-20)17-3-1-2-4-18(17)24(26)27/h1-10H,11-14H2,(H,22,25)	FUOCUISHQOYNHP-UHFFFAOYSA-N	393.393				lincs	LSM-27079;	;formula	C21H19N3O5
chebi:13792		chebi:21739		N-hydroxyarylamine		H2NOR	ON[*]	an N-hydroxyarylamine				formula	H2NOR
chebi:93453				7-[2-[(3S)-3-hydroxyoct-1-enyl]-5-oxo-1-cyclopentenyl]-5-heptenoic acid		PRFXRIUZNKLRHM-KRWDZBQOSA-N	C20H30O4	CCCCC[C@@H](C=CC1=C(C(=O)CC1)CC=CCCCC(=O)O)O	334.451	InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/t17-/m0/s1		chebi:26347		lincs	LSM-3864;	;formula	C20H30O4
chebi:105159				2-chloro-N-(4,7-dimethyl-2-oxo-1-benzopyran-6-yl)acetamide		CC1=CC(=O)OC2=CC(=C(C=C12)NC(=O)CCl)C	LCMGGQOQMSENQL-UHFFFAOYSA-N	265.693	InChI=1S/C13H12ClNO3/c1-7-4-13(17)18-11-3-8(2)10(5-9(7)11)15-12(16)6-14/h3-5H,6H2,1-2H3,(H,15,16)	C13H12ClNO3				lincs	LSM-16522;	;formula	C13H12ClNO3
chebi:9499				tetraneurin E		(3aS,6R,6aR,9S,9aS,9bR)-6a-hydroxy-6-(hydroxymethyl)-9a-methyl-3-methylidene-2-oxododecahydroazuleno[4,5-b]furan-9-yl acetate	324.36890	C17H24O6	CLPRBVIHHFLWQY-SGXNCSQFSA-N	Ambrosanolide	[H][C@@]12CC[C@H](CO)[C@]3(O)CC[C@H](OC(C)=O)[C@@]3(C)[C@]1([H])OC(=O)C2=C	InChI=1S/C17H24O6/c1-9-12-5-4-11(8-18)17(21)7-6-13(22-10(2)19)16(17,3)14(12)23-15(9)20/h11-14,18,21H,1,4-8H2,2-3H3/t11-,12+,13+,14-,16+,17-/m1/s1		chebi:47622	chebi:37581	chebi:37667		kegg	C09560;	;formula	C17H24O6;	;cas	25383-30-6;	;pmid	10883729;	;knapsack	C00003374;	;reaxys	1352454
chebi:69415				5''-dihydrohygromycin A		[H][C@@]1(O[C@@H](Oc2ccc(\\C=C(/C)C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@@]4([H])OCO[C@@]4([H])[C@@H]3O)cc2O)[C@@H](O)[C@@H]1O)[C@H](C)O	InChI=1S/C23H31NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,9,13-21,23,25-31H,7H2,1-2H3,(H,24,32)/b8-5+/t9-,13+,14-,15+,16+,17-,18-,19+,20-,21+,23+/m0/s1	C23H31NO12	(E)-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-3-hydroxyphenyl]-2-methylprop-2-enamide	STCSTCYFNDYMLS-CXUMOKCHSA-N	513.49170		chebi:24689		pmid	21879726;	;formula	C23H31NO12
chebi:105619				3-(4-bromophenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione		362.245	C15H12BrN3OS	CGTFUJNFADHJME-UHFFFAOYSA-N	COC1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=C(C=C3)Br	InChI=1S/C15H12BrN3OS/c1-20-13-8-6-12(7-9-13)19-14(17-18-15(19)21)10-2-4-11(16)5-3-10/h2-9H,1H3,(H,18,21)				lincs	LSM-16982;	;formula	C15H12BrN3OS
chebi:112				(-)-Salsoline		YTPRLBGPGZHUPD-ZETCQYMHSA-N	193.243	(-)-Salsoline	C11H15NO2	COc1cc2[C@H](C)NCCc2cc1O	InChI=1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3/t7-/m0/s1				cas	89-31-6;	;kegg	C09640;	;knapsack	C00027481	C00001914;	;formula	C11H15NO2
chebi:95586				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide		InChI=1S/C23H35N5O5S/c1-17-7-9-21(10-8-17)34(31,32)26(4)14-22-18(2)12-28(19(3)15-29)23(30)6-5-11-27-13-20(16-33-22)24-25-27/h7-10,13,18-19,22,29H,5-6,11-12,14-16H2,1-4H3/t18-,19-,22-/m1/s1	C23H35N5O5S	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)N=N2)[C@H](C)CO	493.621	DGDOMSZWPVXBGZ-WOIUINJBSA-N		chebi:24995		lincs	LSM-6965;	;formula	C23H35N5O5S
chebi:85261				N-dodecanoylsphinganine		C12:0 DHCer	UHWYQXNZIBLESO-URLMMPGGSA-N	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC	N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]dodecanamide	C30H61NO3	Cer(d18:0/12:0)	N-lauroyldihydrosphingosine	483.81020	InChI=1S/C30H61NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h28-29,32-33H,3-27H2,1-2H3,(H,31,34)/t28-,29+/m0/s1	N-(dodecanoyl)-sphinganine	N-lauroylsphinganine	N-dodecanoyldihydrosphingosine		chebi:31488		hmdb	HMDB11758;	;reaxys	1716515;	;formula	C30H61NO3
chebi:111888				1-cyclohexyl-3-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H40N4O4	InChI=1S/C25H40N4O4/c1-17-14-28(3)18(2)16-33-22-12-11-20(27-25(31)26-19-9-7-6-8-10-19)13-21(22)24(30)29(4)15-23(17)32-5/h11-13,17-19,23H,6-10,14-16H2,1-5H3,(H2,26,27,31)/t17-,18+,23+/m1/s1	ZWOJFBYNCHARNU-STSQHVNTSA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C	460.610		chebi:24995		lincs	LSM-23301;	;formula	C25H40N4O4
chebi:68507				UDP-N-acetyl-3-O-(1-carboxyvinyl)-alpha-D-glucosamine		UDP-N-acetylglucosamine enolpyruvate	uridine 5'-{3-[2-acetamido-3-O-(1-carboxyethenyl)-2-deoxy-alpha-D-glucopyranosyl] dihydrogen diphosphate}	CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	BEGZZYPUNCJHKP-DBYWSUQTSA-N	UDP-N-acetylglucosamine-enolpyruvate	Enolpyruvyl-UDP-N-acetylglucosamine	UDP-N-acetylenolpyruvylglucosamine	UDP-N-acetylglucosamine-3-O-pyruvate ether	UdPGNAC-enolpyruvate	UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine	UDP-GlcNAc-pyruvate enol ether	677.40050	EP-UDPGlCNAC	Uridine diphospho-N-acetylglucosamine enolpyruvate	UDP-N-acetylglucosamine-3-O-pyruvateether	UNAGEP	InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1	C20H29N3O19P2	UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine		chebi:16435		pdbechem	EPU;	;kegg	C04631;	;formula	C20H29N3O19P2;	;cas	70222-94-5;	;metacyc	UDP-ACETYL-CARBOXYVINYL-GLUCOSAMINE;	;reaxys	77170;	;knapsack	C00019554;	;pmid	8448160	11284731	6222035	9150408	7920261	22290954
chebi:49279				(+)-delta-selinene		eudesma-4,6-diene	InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3/t15-/m1/s1	(8aR)-6-isopropyl-4,8a-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene	(+)-delta-selinene	VEGYMPQCXPVQJY-OAHLLOKOSA-N	CC(C)C1=CC2=C(C)CCC[C@]2(C)CC1	(8aR)-4,8a-dimethyl-6-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene	C15H24	204.35106		chebi:49278		beilstein	2326947	4382340;	;formula	C15H24
chebi:101847				2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[[oxo-[(phenylmethyl)amino]methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N,N-dimethylacetamide		CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NCC4=CC=CC=C4)CC(=O)N(C)C	IOGMTQBPALZMTJ-LSWJPFSZSA-N	480.557	InChI=1S/C26H32N4O5/c1-29(2)24(31)14-19-10-11-21-23(35-19)16-34-22-12-9-18(13-20(22)25(32)30(21)3)28-26(33)27-15-17-7-5-4-6-8-17/h4-9,12-13,19,21,23H,10-11,14-16H2,1-3H3,(H2,27,28,33)/t19-,21-,23+/m1/s1	C26H32N4O5		chebi:35618		lincs	LSM-13209;	;formula	C26H32N4O5
chebi:124487				N-[(2S,3R)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		602.679	C33H38N4O7	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@H](C)CO	InChI=1S/C33H38N4O7/c1-21-17-37(22(2)19-38)32(40)15-24-14-25(34-31(39)13-23-7-5-4-6-8-23)9-11-27(24)44-30(21)18-36(3)33(41)35-26-10-12-28-29(16-26)43-20-42-28/h4-12,14,16,21-22,30,38H,13,15,17-20H2,1-3H3,(H,34,39)(H,35,41)/t21-,22-,30-/m1/s1	GYOWDDOKYWIKKQ-NPKFRGRUSA-N		chebi:22160		lincs	LSM-35929;	;formula	C33H38N4O7
chebi:123584				1-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propan-2-ylurea		InChI=1S/C17H29N3O4/c1-12(2)18-17(23)19-14-7-6-13(24-15(14)11-21)10-16(22)20-8-4-3-5-9-20/h6-7,12-15,21H,3-5,8-11H2,1-2H3,(H2,18,19,23)/t13-,14+,15-/m0/s1	339.431	CC(C)NC(=O)N[C@@H]1C=C[C@H](O[C@H]1CO)CC(=O)N2CCCCC2	BEBDRHVABAQOSM-ZNMIVQPWSA-N	C17H29N3O4				lincs	LSM-35026;	;formula	C17H29N3O4
chebi:32061				Propentofylline		C15H22N4O3	Propentofylline				cas	55242-55-2;	;kegg	D01630;	;formula	C15H22N4O3
chebi:112021				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		PYPATSURXBWVGX-IEGUWTFLSA-N	InChI=1S/C24H39N3O6S/c1-17-13-27(14-19-8-10-32-11-9-19)18(2)16-33-22-7-6-20(25-34(5,29)30)12-21(22)24(28)26(3)15-23(17)31-4/h6-7,12,17-19,23,25H,8-11,13-16H2,1-5H3/t17-,18+,23-/m1/s1	497.650	C24H39N3O6S	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCOCC3		chebi:24995		lincs	LSM-23434;	;formula	C24H39N3O6S
chebi:82583				alpha-(1,2-Dihydroxyethyl)-1,2,3,4-tetrahydro-7-hydroxy-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-acetaldehyde		PRZJYJAOZVCBCB-UHFFFAOYSA-N	InChI=1S/C17H16O8/c1-24-12-4-10(21)13(8(5-18)11(22)6-19)16-15(12)7-2-3-9(20)14(7)17(23)25-16/h4-5,8,11,19,21-22H,2-3,6H2,1H3	COc1cc(O)c(C(C=O)C(O)CO)c2oc(=O)c3C(=O)CCc3c12	C17H16O8	348.30410				kegg	C19592;	;formula	C17H16O8
chebi:73714				dipivefrin(1+)		OCUJLLGVOUDECM-UHFFFAOYSA-O	C[NH2+]CC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1	InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3/p+1	2-{3,4-bis[(2,2-dimethylpropanoyl)oxy]phenyl}-2-hydroxy-N-methylethanaminium	352.44520	C19H30NO5				formula	C19H30NO5
chebi:80571				Glutathionylaminopropylcadaverine		OPWUFXYXNVOKQD-KBPBESRZSA-N	NCCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O	InChI=1S/C18H36N6O5S/c19-7-2-1-3-8-21-9-4-10-22-16(26)11-23-17(27)14(12-30)24-15(25)6-5-13(20)18(28)29/h13-14,21,30H,1-12,19-20H2,(H,22,26)(H,23,27)(H,24,25)(H,28,29)/t13-,14-/m0/s1	C18H36N6O5S	448.58100		chebi:16670		kegg	C16566;	;formula	C18H36N6O5S
chebi:125083				4-[4-[(1S,5R)-3-(3-methoxyphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]-N,N-dimethylbenzamide		C27H29N3O4S	NLKGQMJFSSLYIS-IQCGEYIDSA-N	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)S(=O)(=O)C5=CC=CC(=C5)OC	491.604	InChI=1S/C27H29N3O4S/c1-29(2)27(31)21-13-9-19(10-14-21)18-7-11-20(12-8-18)26-24-16-30(17-25(26)28-24)35(32,33)23-6-4-5-22(15-23)34-3/h4-15,24-26,28H,16-17H2,1-3H3/t24-,25+,26?				lincs	LSM-36545;	;formula	C27H29N3O4S
chebi:61127				Mo(V)-molybdopterin cytosine dinucleotide		GISCHECZIOGHRK-MQPNXHJTSA-I	{5'-O-[{[{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidinato(2-)}(trihydroxy)molybdenum	InChI=1S/C19H26N8O13P2S2.Mo.3H2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;;/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30);;3*1H2/q;+5;;;/p-5/t5-,6-,8+,10-,11-,16-,17-;;;;/m1..../s1	845.48000	C19H27MoN8O16P2S2	[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](O)(O)(O)S1)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2		chebi:43955		formula	C19H27MoN8O16P2S2
chebi:84296				2-S-cysteinyl-DOPA		2-S-Cysteinyldopa	C12H16N2O6S	316.33000	2-S-cysteinyl-3,4-dihydroxyphenylalanine	IAGPESOLVJAEAG-BQBZGAKWSA-N	2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxy-L-tyrosine	N[C@@H](CSc1c(C[C@H](N)C(O)=O)ccc(O)c1O)C(O)=O	InChI=1S/C12H16N2O6S/c13-6(11(17)18)3-5-1-2-8(15)9(16)10(5)21-4-7(14)12(19)20/h1-2,6-7,15-16H,3-4,13-14H2,(H,17,18)(H,19,20)/t6-,7-/m0/s1	2-S-cysteinyldopa		chebi:35683	chebi:47912	chebi:36164		cas	25565-17-7;	;pmid	6784771	408183	891724	403909	6409012	2438872;	;formula	C12H16N2O6S;	;reaxys	2179160
chebi:4804				Epicainide		Epicainide	LMXFPUVUUSHCMM-UHFFFAOYSA-N	C21H26N2O2	CCN1CCCC1CNC(=O)C(O)(c1ccccc1)c1ccccc1	InChI=1S/C21H26N2O2/c1-2-23-15-9-14-19(23)16-22-20(24)21(25,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,25H,2,9,14-16H2,1H3,(H,22,24)	338.444				cas	66304-03-8;	;kegg	C10940;	;formula	C21H26N2O2
chebi:118645				4-fluoro-N-[2-[(2S,5R,6S)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]benzamide		454.489	DCOUIHVSHDCYLI-QXAKKESOSA-N	C1C[C@H]([C@H](O[C@@H]1CCNC(=O)C2=CC=C(C=C2)F)CO)NS(=O)(=O)C3=CC=CC=C3F	C21H24F2N2O5S	InChI=1S/C21H24F2N2O5S/c22-15-7-5-14(6-8-15)21(27)24-12-11-16-9-10-18(19(13-26)30-16)25-31(28,29)20-4-2-1-3-17(20)23/h1-8,16,18-19,25-26H,9-13H2,(H,24,27)/t16-,18+,19+/m0/s1				lincs	LSM-30094;	;formula	C21H24F2N2O5S
chebi:51924				ethyl 2-cyanoacetoacetate		2-cyanoacetoacetic acid ethyl ester	NWOKVFOTWMZMHL-UHFFFAOYSA-N	Ethyl alpha-cyanoacetoacetate	CCOC(=O)C(C#N)C(C)=O	155.15130	InChI=1S/C7H9NO3/c1-3-11-7(10)6(4-8)5(2)9/h6H,3H2,1-2H3	C7H9NO3	ethyl 2-cyano-3-oxobutanoate		chebi:23990	chebi:51890		beilstein	1770897;	;cas	634-55-9;	;formula	C7H9NO3
chebi:66580				lissoclibadin 2		2,2'-[3,4,9,10-tetramethoxy-2,8-bis(methylsulfanyl)dibenzo[c,f][1,2,5]trithiepine-1,7-diyl]bis(N,N-dimethylethanamine)	COc1c(OC)c2ssc3c(CCN(C)C)c(SC)c(OC)c(OC)c3sc2c(CCN(C)C)c1SC	MGWYCLOYGLKCFF-UHFFFAOYSA-N	C26H38N2O4S5	602.91600	InChI=1S/C26H38N2O4S5/c1-27(2)13-11-15-21(33-9)18(30-6)20(32-8)26-23(15)35-25-19(31-7)17(29-5)22(34-10)16(12-14-28(3)4)24(25)36-37-26/h11-14H2,1-10H3		chebi:35618	chebi:35683		pmid	17268087;	;formula	C26H38N2O4S5;	;reaxys	10130382
chebi:32428				cetoleic acid		C22H42O2	(11Z)-docos-11-enoic acid	CCCCCCCCCC\\C=C/CCCCCCCCCC(O)=O	cis-Delta(11)-docosenoic acid	22:1, n-11 cis	KJDZDTDNIULJBE-QXMHVHEDSA-N	cis-11-docosenoic acid	Docos-11c-ensaeure	InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/b12-11-	docos-11c-enoic acid	cis-docos-11-enoic acid	Cetoleinsaeure	338.56770	(Z)-docos-11-enoic acid	(Z)-11-docosenoic acid	C22:1, n-11 cis		chebi:36031		cas	1002-96-6;	;hmdb	HMDB02884;	;formula	C22H42O2;	;lipid_maps_instance	LMFA01030088;	;beilstein	1728046;	;pmid	16826508	14282926	410406;	;reaxys	1728046
chebi:107655				N-(2-hydroxyethyl)eicosa-5,8,11,14-tetraenamide		CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO	C22H37NO2	347.536	InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)	LGEQQWMQCRIYKG-UHFFFAOYSA-N		chebi:52640		lincs	LSM-19032;	;formula	C22H37NO2
chebi:116514				2-[[3-methyl-5-oxo-1-(phenylmethyl)-4H-pyrazol-4-yl]-phenylmethyl]propanedinitrile		342.395	ZIGSJELRQGYINN-UHFFFAOYSA-N	CC1=NN(C(=O)C1C(C2=CC=CC=C2)C(C#N)C#N)CC3=CC=CC=C3	C21H18N4O	InChI=1S/C21H18N4O/c1-15-19(20(18(12-22)13-23)17-10-6-3-7-11-17)21(26)25(24-15)14-16-8-4-2-5-9-16/h2-11,18-20H,14H2,1H3				lincs	LSM-27968;	;formula	C21H18N4O
chebi:89736				PC(16:1(9Z)/20:0)		Phosphatidylcholine(36:1)	GPCho(16:1w7/20:0)	C44H86NO8P	YFGYYMPGHQJKLU-HTDYWKJCSA-N	Phosphatidylcholine(16:1/20:0)	1-Palmitoleoyl-2-arachidonyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(16:1n7/20:0)	Phosphatidylcholine(16:1w7/20:0)	PC(16:1/20:0)	Lecithin	PC(16:1w7/20:0)	GPCho(16:1/20:0)	PC(16:1n7/20:0)	PC(36:1)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(16:1n7/20:0)	InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h17,19,42H,6-16,18,20-41H2,1-5H3/b19-17-/t42-/m1/s1	(2-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(icosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(36:1)	788.131	PC aa C36:1		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08010;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H86NO8P;	;pmid	24023812
chebi:69876				ajugatakasin A		630.72240	C\\C=C(/C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]21CO1)OC(=O)C(\\C)=C\\C)C1=CC(=O)OC1	(1S)-2-[(1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5,6-dimethyl-4-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-2H-spiro[naphthalene-1,2'-oxiran]-5-yl]-1-(5-oxo-2,5-dihydrofuran-3-yl)ethyl (2E)-2-methylbut-2-enoate	InChI=1S/C34H46O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h9-10,14,21,25-27,29H,11-13,15-18H2,1-8H3/b19-9+,20-10+/t21-,25-,26+,27+,29-,32+,33+,34-/m1/s1	BGAZAIQJEALJJF-NFWHYXGOSA-N	C34H46O11		chebi:47622	chebi:133131	chebi:50523	chebi:51702	chebi:49193		pmid	21682262;	;formula	C34H46O11;	;reaxys	7845928
chebi:98909				(3R,6aR,8R,10aR)-N-(3-chlorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		QYSMODXJNCJWNA-QNBQWMASSA-N	C26H32ClN3O5	InChI=1S/C26H32ClN3O5/c1-17(18-6-3-2-4-7-18)28-25(32)13-22-10-11-23-24(35-22)16-34-15-21(31)14-30(23)26(33)29-20-9-5-8-19(27)12-20/h2-9,12,17,21-24,31H,10-11,13-16H2,1H3,(H,28,32)(H,29,33)/t17-,21+,22+,23+,24-/m0/s1	502.003	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)NC4=CC(=CC=C4)Cl)O				lincs	LSM-10288;	;formula	C26H32ClN3O5
chebi:115657				N-(6-bicyclo[3.2.0]hept-3-enylideneamino)-4-(phenoxymethyl)benzamide		InChI=1S/C21H20N2O2/c24-21(23-22-20-13-17-5-4-8-19(17)20)16-11-9-15(10-12-16)14-25-18-6-2-1-3-7-18/h1-4,6-12,17,19H,5,13-14H2,(H,23,24)	C1C=CC2C1CC2=NNC(=O)C3=CC=C(C=C3)COC4=CC=CC=C4	RCGUBUHAAHJUQJ-UHFFFAOYSA-N	C21H20N2O2	332.396		chebi:22723		lincs	LSM-27114;	;formula	C21H20N2O2
chebi:110378				1-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-fluorophenyl)urea		CN1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)F	498.548	PSOSBQVEQWFUAG-YTAKYCMFSA-N	C26H31FN4O5	InChI=1S/C26H31FN4O5/c1-30-8-10-31(11-9-30)24(33)14-19-13-21-20-12-18(6-7-22(20)36-25(21)23(15-32)35-19)29-26(34)28-17-4-2-16(27)3-5-17/h2-7,12,19,21,23,25,32H,8-11,13-15H2,1H3,(H2,28,29,34)/t19-,21-,23-,25+/m1/s1				lincs	LSM-21827;	;formula	C26H31FN4O5
chebi:68049				pierreione C		InChI=1S/C27H28O6/c1-16(2)10-12-31-20-8-7-17(13-22(20)29-5)19-15-32-23-14-21-18(9-11-27(3,4)33-21)26(30-6)24(23)25(19)28/h7-11,13-15H,12H2,1-6H3	5-methoxy-7-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2,2-dimethyl-2H,6H-pyrano[3,2-g]chromen-6-one	3',5-dimethoxy-4'-O-(3-methyl-2-butenyl)-3'',3''-dimethylpyrano-(6,7)-isoflavone	448.50760	COc1cc(ccc1OCC=C(C)C)-c1coc2cc3OC(C)(C)C=Cc3c(OC)c2c1=O	FDPHNMKJMRWIBY-UHFFFAOYSA-N	C27H28O6		chebi:38756		reaxys	21431979;	;formula	C27H28O6;	;pmid	21452840
chebi:16111		chebi:25577	chebi:14664	chebi:7615		nonane-4,6-dione		156.22214	InChI=1S/C9H16O2/c1-3-5-8(10)7-9(11)6-4-2/h3-7H2,1-2H3	ZDYWPVCQPUPOJV-UHFFFAOYSA-N	Nonane-4,6-dione	C9H16O2	nonane-4,6-dione	CCCC(=O)CC(=O)CCC		chebi:25579	chebi:67265		cas	14090-88-1;	;kegg	C02445;	;metacyc	NONANE-46-DIONE;	;formula	C9H16O2;	;reaxys	1757685
chebi:72503				sphingomyelin 28:4		612.4266955999999	C33H61N2O6P	sphingomyelin(28:4)	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	SM(28:4)	SM 28:4		chebi:64583		formula	C33H61N2O6P
chebi:4837				Erysonine		OOQFZQDSQKMUFW-GUYCJALGSA-N	InChI=1S/C17H19NO3/c1-21-16-9-14-11(8-15(16)20)4-6-18-7-5-12-2-3-13(19)10-17(12,14)18/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3/t13-,17-/m0/s1	COc1cc2c(CCN3CC=C4C=C[C@H](O)C[C@]234)cc1O	285.338	C17H19NO3	Erysonine				cas	7290-05-3;	;kegg	C09422;	;knapsack	C00001850;	;formula	C17H19NO3
chebi:108993				1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methylideneamino]-4-triazolecarboxamide		InChI=1S/C19H13FN8O4/c20-12-3-1-2-10(6-12)8-22-24-19(29)15-16(11-4-5-13-14(7-11)31-9-30-13)28(27-23-15)18-17(21)25-32-26-18/h1-8H,9H2,(H2,21,25)(H,24,29)	436.357	C19H13FN8O4	JHLKANOOHHKIET-UHFFFAOYSA-N	C1OC2=C(O1)C=C(C=C2)C3=C(N=NN3C4=NON=C4N)C(=O)NN=CC5=CC(=CC=C5)F				lincs	LSM-20391;	;formula	C19H13FN8O4
chebi:85054				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	C34H58N2O25	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	Fuca1-2Galb1-4GlcNAcb1-3Galb1-4GlcNAcb	Fucalpha1-2Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc	JHHVPUNCTOBDTI-HYVJUOGISA-N	InChI=1S/C34H58N2O25/c1-8-17(43)22(48)24(50)32(53-8)61-29-23(49)18(44)11(4-37)56-34(29)59-27-14(7-40)57-31(16(21(27)47)36-10(3)42)60-28-19(45)12(5-38)55-33(25(28)51)58-26-13(6-39)54-30(52)15(20(26)46)35-9(2)41/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,24-,25+,26+,27+,28-,29+,30+,31-,32-,33-,34-/m0/s1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	894.82270		chebi:67164		pmid	25568069;	;formula	C34H58N2O25
chebi:67214				2'-deamino-2'-hydroxy-6'-dehydroparomamine(2+)		NINNJPOSRPHVPI-JCLMPDJQSA-P	[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	(1R,3S,4R,5R,6S)-4-(alpha-D-gluco-hexodialdo-1,5-pyranosyloxy)-5,6-dihydroxycyclohexane-1,3-diaminium	C12H24N2O8	2'-deamino-2'-hydroxy-6'-dehydroparomamine	324.32760	InChI=1S/C12H22N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h2-12,16-20H,1,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1				pmid	21983602;	;formula	C12H24N2O8;	;metacyc	CPD-14156
chebi:28594		chebi:437	chebi:18794		(S)-nororientaline		InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/t14-/m0/s1	(S)-Nororientaline	COc1cc(C[C@@H]2NCCc3cc(OC)c(O)cc23)ccc1O	WQTCGADWPORGNB-AWEZNQCLSA-N	(1S)-1-(4-hydroxy-3-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol	C18H21NO4	315.36360		chebi:17048		kegg	C06518;	;formula	C18H21NO4
chebi:23				(+)-Eudesmin		Pinoresinol dimethyl ether	COc1ccc(cc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(OC)c(OC)c1	C22H26O6	386.439	(+)-Eudesmin	InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1	PEUUVVGQIVMSAW-RZTYQLBFSA-N				cas	29106-36-3	526-06-7;	;kegg	C10561;	;knapsack	C00000640;	;formula	C22H26O6
chebi:76417				(3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA(4-)		(R)-3-hydroxy-(9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA(4-)	(3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosa-9,12,15,18-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(3R)-hydroxy-(9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA	DMYSJGJJPTXMAW-JJKILJMSSA-J	C45H70N7O18P3S	(R)-3-hydroxy-(9Z,12Z,15Z,18Z)-tetracosatetraenoyl-coenzyme A(4-)	InChI=1S/C45H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,31-34,38-40,44,53,56-57H,4-7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b9-8-,12-11-,15-14-,18-17-/t33-,34-,38-,39-,40+,44-/m1/s1	1122.06000		chebi:57319	chebi:65102		formula	C45H70N7O18P3S
chebi:97181				(2R,3R,4S)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide		C21H22FN3O2	NYKFFZXKZNVNOG-XUVXKRRUSA-N	CCCNC(=O)N1[C@@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CC=CC=C3F)CO	367.417	InChI=1S/C21H22FN3O2/c1-2-11-24-21(27)25-18(12-23)20(19(25)13-26)15-9-7-14(8-10-15)16-5-3-4-6-17(16)22/h3-10,18-20,26H,2,11,13H2,1H3,(H,24,27)/t18-,19+,20+/m0/s1				lincs	LSM-8560;	;formula	C21H22FN3O2
chebi:7930				Pargyline		DPWPWRLQFGFJFI-UHFFFAOYSA-N	159.228	C11H13N	CN(CC#C)Cc1ccccc1	Pargyline	InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3				cas	555-57-7;	;lincs	LSM-3878;	;kegg	C07414	D08453;	;formula	C11H13N
chebi:92273				1-[(3,4-dichlorophenyl)methyl]indole-2,3-dione		InChI=1S/C15H9Cl2NO2/c16-11-6-5-9(7-12(11)17)8-18-13-4-2-1-3-10(13)14(19)15(18)20/h1-7H,8H2	306.144	C1=CC=C2C(=C1)C(=O)C(=O)N2CC3=CC(=C(C=C3)Cl)Cl	C15H9Cl2NO2	KGRJPLRFGLMQMV-UHFFFAOYSA-N				lincs	LSM-2329;	;formula	C15H9Cl2NO2
chebi:86330				1,2-di-[(6Z)-octadecenoyl]-sn-glycero-3-phosphocholine		InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h26-29,42H,6-25,30-41H2,1-5H3/b28-26-,29-27-/t42-/m1/s1	(2R)-2,3-bis{[(6Z)-octadec-6-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	786.115	[C@@H](COC(=O)CCCC/C=C\\CCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCC/C=C\\CCCCCCCCCCC	C44H84NO8P	KLJBLQFSKZACGJ-MMKOEKFTSA-N	1,2-dipetroselenoyl-sn-glycero-3-phosphocholine		chebi:84836		pmid	25502724;	;formula	C44H84NO8P
chebi:110747				N-[(4R,7S,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C28H38FN3O4	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC(=CC=C3)F)C	499.618	WIPGFEBUHVDPHK-OUDXUNEISA-N	InChI=1S/C28H38FN3O4/c1-6-8-27(33)30-23-11-12-25-24(14-23)28(34)31(4)17-26(35-5)19(2)15-32(20(3)18-36-25)16-21-9-7-10-22(29)13-21/h7,9-14,19-20,26H,6,8,15-18H2,1-5H3,(H,30,33)/t19-,20+,26+/m0/s1		chebi:24995		lincs	LSM-22191;	;formula	C28H38FN3O4
chebi:84557				1-(1Z-hexadecenyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine		InChI=1S/C42H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,34,37,41H,6-13,15,17-19,21,23-33,35-36,38-40H2,1-5H3/b16-14-,22-20-,37-34-/t41-/m1/s1	phosphatidylcholine(P-16:0/18:2(9Z,12Z))	1-(1-enyl-palmitoyl)-2-linoleoyl-GPC	GPC(P-16:0/18:2)	[C@@H](CO/C=C\\CCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC	742.062	GPC(P-16:0/18:2(9Z,12Z))	(2-{[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	QLEHHUPUHJPURI-PWYDUFMYSA-N	phosphatidylcholine(P-16:0/18:2)	1-(1-Enyl-palmitoyl)-2-linoleoyl-sn-glycero-3-phosphocholine	(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	C42H80NO7P	1-[(1Z)-hexadecenyl]-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine	1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)	1-(1Z-hexadecenyl)-2-linoleoyl-sn-glycero-3-phosphocholine	PC(P-16:0/18:2(9Z,12Z))	PC(P-16:0/18:2)		chebi:85861	chebi:77286		hmdb	HMDB11211;	;pmid	24023812;	;formula	C42H80NO7P;	;lipid_maps_instance	LMGP01030008
chebi:18042		chebi:878		(S)-2,3-dihydrodipicolinic acid		InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/t5-/m0/s1	(S)-2,3-Dihydropyridine-2,6-dicarboxylate	C7H7NO4	UWOCFOFVIBZJGH-YFKPBYRVSA-N	169.13482	Dihydrodipicolinic acid	(2S)-2,3-dihydropyridine-2,6-dicarboxylic acid	2,3-Dihydrodipicolinate	OC(=O)[C@@H]1CC=CC(=N1)C(O)=O		chebi:48052		kegg	C03340;	;knapsack	C00007500;	;formula	C7H7NO4
chebi:93995				(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[1-azocanyl(oxo)methyl]-5-[2-(1-cyclohexenyl)ethynyl]-6'-[4-(2-hydroxyethoxy)phenyl]-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione		C50H51N3O6	789.958	UWJNEXMFWQHPDA-UOGMBTEBSA-N	InChI=1S/C50H51N3O6/c54-31-32-58-39-26-24-38(25-27-39)46-50(40-33-35(23-28-41(40)51-49(50)57)22-21-34-15-7-4-8-16-34)42(47(55)52-29-13-2-1-3-14-30-52)44-48(56)59-45(37-19-11-6-12-20-37)43(53(44)46)36-17-9-5-10-18-36/h5-6,9-12,15,17-20,23-28,33,42-46,54H,1-4,7-8,13-14,16,29-32H2,(H,51,57)/t42-,43-,44-,45+,46+,50-/m0/s1	C1CCCN(CCC1)C(=O)[C@@H]2[C@H]3C(=O)O[C@@H]([C@@H](N3[C@@H]([C@]24C5=C(C=CC(=C5)C#CC6=CCCCC6)NC4=O)C7=CC=C(C=C7)OCCO)C8=CC=CC=C8)C9=CC=CC=C9				lincs	LSM-4580;	;formula	C50H51N3O6
chebi:100036				N-[(5R,6S,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		499.560	C25H33N5O6	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC	InChI=1S/C25H33N5O6/c1-16-12-30(23(31)15-34-4)17(2)14-36-21-10-18(28-24(32)20-11-26-8-9-27-20)6-7-19(21)25(33)29(3)13-22(16)35-5/h6-11,16-17,22H,12-15H2,1-5H3,(H,28,32)/t16-,17+,22-/m0/s1	CTEQLXWVFDYWAW-JKSBSHDWSA-N		chebi:24995		lincs	LSM-11415;	;formula	C25H33N5O6
chebi:122524				N-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide		497.584	LCEYSZSEEBOWFL-RPPIVITFSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	InChI=1S/C27H35N3O6/c1-17-14-30(19(3)31)18(2)16-36-24-11-10-21(13-23(24)27(33)29(4)15-25(17)35-6)28-26(32)20-8-7-9-22(12-20)34-5/h7-13,17-18,25H,14-16H2,1-6H3,(H,28,32)/t17-,18-,25-/m0/s1	C27H35N3O6		chebi:24995		lincs	LSM-33967;	;formula	C27H35N3O6
chebi:83354				benzamidoxime		N-Hydroxybenzamidine	benzohydroxamamide	NC(=NO)c1ccccc1	benzamide oxime	N-hydroxybenzenecarboximidamide	InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9)	benzamidoxime	MXOQNVMDKHLYCZ-UHFFFAOYSA-N	136.15120	phenylhydroxamidine	C7H8N2O				cas	613-92-3;	;pmid	15788365	24035094	21203183	3630202	3045129	8267515	24423752	21450516	2783015;	;formula	C7H8N2O;	;reaxys	606795
chebi:105493				9-(2-ethoxy-3-methoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one		HFLRNLKKFQRTCE-UHFFFAOYSA-N	C20H21NO5	355.385	CCOC1=C(C=CC=C1OC)C2CC(=O)NC3=CC4=C(C=C23)OCCO4	InChI=1S/C20H21NO5/c1-3-24-20-12(5-4-6-16(20)23-2)13-10-19(22)21-15-11-18-17(9-14(13)15)25-7-8-26-18/h4-6,9,11,13H,3,7-8,10H2,1-2H3,(H,21,22)				lincs	LSM-16856;	;formula	C20H21NO5
chebi:76139				(-)-cis-epsilon-viniferin		Oc1ccc(cc1)\\C=C/c1cc(O)cc2O[C@H]([C@@H](c12)c1cc(O)cc(O)c1)c1ccc(O)cc1	C28H22O6	InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1-/t27-,28+/m1/s1	454.47070	5-{(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol	FQWLMRXWKZGLFI-HQAJZZHBSA-N				reaxys	9740329;	;formula	C28H22O6
chebi:113590				1-[[(2S,3S)-9-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		C32H45N5O6	SMGQOPDVSHJVMI-DKGMKSHISA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	InChI=1S/C32H45N5O6/c1-21-18-37(22(2)20-38)30(39)17-23-16-26(34-31(40)33-24-8-6-5-7-9-24)12-15-28(23)43-29(21)19-36(3)32(41)35-25-10-13-27(42-4)14-11-25/h10-16,21-22,24,29,38H,5-9,17-20H2,1-4H3,(H,35,41)(H2,33,34,40)/t21-,22+,29+/m0/s1	595.731				lincs	LSM-25022;	;formula	C32H45N5O6
chebi:85850				phosphatidylcholine 40:9		phosphatidylcholine(40:9)	828.1086	C48H78NO8P	GPCho(40:9)	PC(40:9)	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PC 40:9		chebi:57643		formula	C48H78NO8P
chebi:62133				2-O-palmitoyl-2'-O-sulfo-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha,alpha-trehalose		CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)\\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC	C56H104O16S	2-O-palmitoyl-3-O-[(2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside	1065.48000	NEVRXHPVRYSQOZ-ZZLYBKFXSA-N	InChI=1S/C56H104O16S/c1-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-41(3)36-42(4)37-43(5)38-44(6)54(63)70-51-49(61)46(40-58)68-56(71-55-52(72-73(64,65)66)50(62)48(60)45(39-57)67-55)53(51)69-47(59)35-33-31-29-27-25-22-20-18-16-14-12-10-8-2/h38,41-43,45-46,48-53,55-58,60-62H,7-37,39-40H2,1-6H3,(H,64,65,66)/b44-38+/t41-,42-,43-,45+,46+,48+,49+,50-,51-,52+,53+,55+,56+/m0/s1		chebi:26829		pmid	19454700;	;formula	C56H104O16S
chebi:126182				1-[(3aR,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(3-pyridinyl)ethanone		InChI=1S/C26H26FN3O2/c1-29-23-8-7-19(18-5-2-6-20(27)13-18)14-22(23)26-21(24(29)16-31)9-11-30(26)25(32)12-17-4-3-10-28-15-17/h2-8,10,13-15,21,24,26,31H,9,11-12,16H2,1H3/t21-,24-,26-/m0/s1	GPKOVPMMPCOHRN-CVJWPJSTSA-N	431.503	C26H26FN3O2	CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC(=CC=C4)F)C(=O)CC5=CN=CC=C5)CO				lincs	LSM-37749;	;formula	C26H26FN3O2
chebi:55532				(S)-3-fluorolactic acid		UYIAUFVPRSSBGY-UWTATZPHSA-N	O[C@H](CF)C(O)=O	108.06840	C3H5FO3	(2S)-3-fluoro-2-hydroxypropanoic acid	InChI=1S/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1		chebi:17375		beilstein	4857799;	;formula	C3H5FO3
chebi:92468				5-bromo-3-[2-(4-fluorophenyl)-2-oxoethylidene]-1H-indol-2-one		C1=CC(=CC=C1C(=O)C=C2C3=C(C=CC(=C3)Br)NC2=O)F	VVBIXEJMWRHSLL-UHFFFAOYSA-N	InChI=1S/C16H9BrFNO2/c17-10-3-6-14-12(7-10)13(16(21)19-14)8-15(20)9-1-4-11(18)5-2-9/h1-8H,(H,19,21)	346.151	C16H9BrFNO2				lincs	LSM-2584;	;formula	C16H9BrFNO2
chebi:32289				Variotin		Variotin	ZYPGADGCNXOUJP-CXVPHVKISA-N	Pecilocin	291.386	InChI=1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5-6,8,10,13,15,19H,3-4,7,9,11-12H2,1-2H3/b8-5+,10-6+,14-13+/t15-/m1/s1	CCCC[C@@H](O)\\C=C(C)\\C=C\\C=C\\C(=O)N1CCCC1=O	C17H25NO3				cas	19504-77-9;	;kegg	C12905	D01458;	;knapsack	C00018679;	;formula	C17H25NO3
chebi:70365				Maoesin C		C24H32O9	3beta,19-diacetoxy-6beta,7beta,11alpha-trihydroxy-7alpha,20-epoxy-ent-kaur-16-en-15-one	InChI=1S/C24H32O9/c1-11-14-7-15(27)17-22-6-5-16(33-13(3)26)21(4,9-31-12(2)25)18(22)20(29)24(30,32-10-22)23(17,8-14)19(11)28/h14-18,20,27,29-30H,1,5-10H2,2-4H3/t14-,15-,16+,17+,18-,20+,21-,22-,23+,24+/m1/s1	[H][C@@]12C[C@@H](O)[C@@]3([H])[C@]45CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@](O)(OC5)[C@]3(C1)C(=O)C2=C	AQPXLVZGLFFKCW-KCRXFRRKSA-N	464.50550				pmid	20949916;	;formula	C24H32O9
chebi:90012				1-Methyl-3-(2-methyl-2-propenyl)-cyclopentane		InChI=1S/C10H18/c1-8(2)6-10-5-4-9(3)7-10/h9-10H,1,4-7H2,2-3H3	C10H18	LRXVCZRWTBKTGT-UHFFFAOYSA-N	138.250	1-methyl-3-(2-methylprop-2-en-1-yl)cyclopentane	C=C(C)CC1CCC(C)C1				hmdb	HMDB61799;	;pmid	24421258;	;formula	C10H18
chebi:126835				1-[(1S,2aR,8bR)-1-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-(4-morpholinyl)ethanone		C1COCCN1CC(=O)N2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@H]2CO)C(=O)C5=CN=CC=C5	InChI=1S/C23H26N4O4/c28-15-20-22-17-5-1-2-6-18(17)26(23(30)16-4-3-7-24-12-16)13-19(22)27(20)21(29)14-25-8-10-31-11-9-25/h1-7,12,19-20,22,28H,8-11,13-15H2/t19-,20+,22+/m0/s1	422.478	ZCKQQEZZHOAJHU-TUNNFDKTSA-N	C23H26N4O4				lincs	LSM-38398;	;formula	C23H26N4O4
chebi:87246				1-[(6Z,9Z,12Z,15Z)-octadecatetraenoyl]-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycerol		DAG(18:4w3/22:6w3)	C43H64O5	DG(18:4n3/22:6n3)	InChI=1S/C43H64O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,32,34,41,44H,3-4,9-10,15-16,20,24-25,30-31,33,35-40H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-,34-32-/t41-/m0/s1	DAG(18:4n3/22:6n3)	Diacylglycerol(18:4w3/22:6w3)	DG(18:4(6Z,9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	(2S)-1-hydroxy-3-{[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy}propan-2-yl (4Z,7Z,10Z,13Z,16ZZ,19Z)-docosa-4,7,10,13,16,19-hexaenoate	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC(=O)OC[C@H](CO)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	660.96530	DPABDECPOHTCEX-NMFPTBMGSA-N		chebi:87243	chebi:17815		hmdb	HMDB07353;	;formula	C43H64O5;	;lipid_maps_instance	LMGL02010521
chebi:91587				3,3-dimethyl-3aH-benzo[g]indole-2,4,5-trione		CC1(C2C(=NC1=O)C3=CC=CC=C3C(=O)C2=O)C	C14H11NO3	AJVXVYTVAAWZAP-UHFFFAOYSA-N	InChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6,9H,1-2H3	241.243				lincs	LSM-1393;	;formula	C14H11NO3
chebi:62726				nitrosoperoxycarbonate(1-)		KSZMOTXUZYNGAZ-UHFFFAOYSA-M	ONOOCO2(-)	[O-]C(=O)OON=O	InChI=1S/CHNO5/c3-1(4)6-7-2-5/h(H,3,4)/p-1	106.01440	nitrosoperoxycarbonate(-1)	CNO5	nitrosoperoxycarbonate	nitrosoperoxycarbonate anion				pmid	17335089	19374346	21513308	18366210	18655084	16752428	16751762	18704228;	;formula	CNO5
chebi:12886				(R)-4'-phosphopantothenate(1-)		CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC([O-])=O	InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-1/t7-/m0/s1	C9H17NO8P	3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanamido]propanoate	XHFVGHPGDLDEQO-ZETCQYMHSA-M	298.20698				formula	C9H17NO8P
chebi:87972				(2R)-2-[(1R)-1-hydroxy-20-\{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl\}icosyl]hexacosanoate		C80H155O3	C80 alpha-mycolate (l=17, m=10, n=19, p=23)	(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate	1165.088	InChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-28-32-36-40-44-52-58-64-70-78(80(82)83)79(81)71-65-59-53-45-41-37-33-29-26-27-31-35-39-43-49-55-61-67-75-73-77(75)69-63-57-51-47-46-50-56-62-68-76-72-74(76)66-60-54-48-42-38-34-30-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)/p-1/t74?,75?,76?,77?,78-,79-/m1/s1	JAUJGCAKQYMFNX-KOOJLLMASA-M	C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCC	C80 alpha-mycolate (C54/C26)		chebi:59835	chebi:87903		pmid	97292;	;formula	C80H155O3
chebi:70284				Epoxypholamin D, (rel)-		InChI=1S/C22H34O4/c1-12-7-8-15-20(3,4)9-6-10-21(15,5)14(12)11-22-18(25)16(23)13(2)17(24)19(22)26-22/h7,14-19,23-25H,2,6,8-11H2,1,3-5H3/t14-,15-,16-,17+,18-,19+,21+,22-/m0/s1	C22H34O4	LVMIFHFLFLKUHJ-NGJQIILRSA-N	362.50300	[H][C@]12O[C@@]1(C[C@H]1C(C)=CC[C@@]3([H])C(C)(C)CCC[C@]13C)[C@@H](O)[C@@H](O)C(=C)[C@H]2O				pmid	21114274;	;formula	C22H34O4
chebi:62901				pyrimidine 2',3'-dideoxyribonucleoside 5'-triphosphate		pyrimidine 2',3'-dideoxyribonucleoside 5'-triphosphates		chebi:26435		
chebi:62309				\{6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc-(1->\}n		{->6)-[beta-D-GlcpA-(1->3)]-beta-D-GalpNAc-(1->}n	(C14H21NO11)n				pmid	15480463	7989318;	;formula	(C14H21NO11)n
chebi:30596				disilanide		Si2H5(-)	InChI=1S/H5Si2/c1-2/h1H2,2H3/q-1	disilanide	Si2H5 anion	H5Si2	61.21070	[H][Si-]([H])[Si]([H])([H])[H]	[Si2H5](-)	KUHFACXKEXLRAE-UHFFFAOYSA-N				gmelin	81586;	;formula	H5Si2
chebi:27083				trehalose mycolate		trehalose mycolates		chebi:25437		
chebi:105550				N-(cinnamylideneamino)carbamic acid ethyl ester		CCOC(=O)NN=CC=CC1=CC=CC=C1	InChI=1S/C12H14N2O2/c1-2-16-12(15)14-13-10-6-9-11-7-4-3-5-8-11/h3-10H,2H2,1H3,(H,14,15)	218.252	C12H14N2O2	GHFWPCYPKJTPCJ-UHFFFAOYSA-N				lincs	LSM-16913;	;formula	C12H14N2O2
chebi:127685				4-[4-[(6R,7R,8S)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile		OUKAGPBTRJAGIF-NLWGTHIKSA-N	C1[C@H]2[C@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N	InChI=1S/C20H19N3O2/c21-9-13-1-3-14(4-2-13)15-5-7-16(8-6-15)20-17-10-22-11-19(25)23(17)18(20)12-24/h1-8,17-18,20,22,24H,10-12H2/t17-,18+,20+/m0/s1	333.385	C20H19N3O2		chebi:18379		lincs	LSM-39242;	;formula	C20H19N3O2
chebi:69344				8-epiinuviscolide		GTYUWNQOOLJZBM-FTQJZPFOSA-N	(3aR,4aR,5R,7aS,9aR)-5-hydroxy-5-methyl-3,8-dimethylidenedecahydroazuleno[6,5-b]furan-2(3H)-one	C15H20O3	InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h10-13,17H,1-2,4-7H2,3H3/t10-,11-,12-,13-,15-/m1/s1	248.31750	C[C@@]1(O)CC[C@H]2[C@H]1C[C@H]1[C@@H](CC2=C)OC(=O)C1=C		chebi:37581	chebi:26878	chebi:37667		reaxys	6769191;	;formula	C15H20O3;	;pmid	21894898
chebi:98645				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-5-[(1-methyl-4-imidazolyl)sulfonyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C23H33N5O6S	QWCMRWQEQWRTJY-MRUHUIDDSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C3=CN(C=N3)C	507.605	InChI=1S/C23H33N5O6S/c1-15-10-28(35(31,32)22-12-26(4)14-24-22)16(2)13-34-20-8-7-18(25-17(3)29)9-19(20)23(30)27(5)11-21(15)33-6/h7-9,12,14-16,21H,10-11,13H2,1-6H3,(H,25,29)/t15-,16+,21-/m0/s1		chebi:24995		lincs	LSM-10024;	;formula	C23H33N5O6S
chebi:472805		chebi:7805	chebi:44461		ouabain		[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	G-Strophanthin	Oubain	Ouabain	Ouabaine	LPMXVESGRSUGHW-HBYQJFLCSA-N	Ouabain anhydrous	Ouabagenin-L-rhamnosid	Strodival	Ouabagenin L-Rhamnoside	3-(6-deoxy-alpha-L-mannopyranosyloxy)-1beta,5beta,11alpha,14,19-pentahydroxy-5beta-card-20(22)-enolide	C29H44O12	584.65250	InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1	3-(alpha-L-rhamnopyranosyloxy)-1beta,5beta,11alpha,14,19-pentahydroxy-5beta-card-20(22)-enolide		chebi:38092	chebi:27848		wikipedia	Ouabain;	;lincs	LSM-2781;	;kegg	D00112	C01443;	;formula	C29H44O12	584.65250;	;lipid_maps_instance	LMST01120022;	;beilstein	101712;	;pdbechem	OBN;	;knapsack	C00003633;	;reaxys	101712;	;cas	630-60-4;	;hmdb	HMDB15224;	;drugbank	DB01092;	;pmid	1316269	20372980	16529963	9872395	10438974
chebi:87196				2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein(2-)		783.65600	2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate	[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12	RIVZUHBWXRGVOG-UHFFFAOYSA-L	InChI=1S/C20H4Br4Cl4O5/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29/h1-2,29H,(H,31,32)/p-2	C20H2Br4Cl4O5		chebi:22718		reaxys	1415601;	;formula	C20H2Br4Cl4O5
chebi:116718				2-[[(4-chlorophenyl)thio]methyl]imidazo[1,2-a]pyridine		C14H11ClN2S	274.770	PIRPQJDQZWBMJH-UHFFFAOYSA-N	InChI=1S/C14H11ClN2S/c15-11-4-6-13(7-5-11)18-10-12-9-17-8-2-1-3-14(17)16-12/h1-9H,10H2	C1=CC2=NC(=CN2C=C1)CSC3=CC=C(C=C3)Cl				lincs	LSM-28171;	;formula	C14H11ClN2S
chebi:58551				UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine(2-)		C31H51N3O19P2	831.69290	InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/p-2/t19?,20-,21-,24-,25-,26-,27-,28-,29-,30+/m1/s1	TZSJGZGYQDNRRX-VCEDRBFZSA-L	uridine 5'-{3-[2-acetamido-2-deoxy-3-O-(3-hydroxytetradecanoyl)-beta-D-glucopyranosyl] diphosphate}	CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O				formula	C31H51N3O19P2
chebi:130707				(1S,2aR,8bR)-1-(hydroxymethyl)-4-methyl-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		QBCXEZHQPAEOAK-RRFJBIMHSA-N	289.373	CC(C)NC(=O)N1[C@H]2CN(C3=CC=CC=C3[C@H]2[C@H]1CO)C	C16H23N3O2	InChI=1S/C16H23N3O2/c1-10(2)17-16(21)19-13-8-18(3)12-7-5-4-6-11(12)15(13)14(19)9-20/h4-7,10,13-15,20H,8-9H2,1-3H3,(H,17,21)/t13-,14+,15+/m0/s1				lincs	LSM-42256;	;formula	C16H23N3O2
chebi:98364				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		589.991	QUFPSNAFNYGAMM-WWUYVNTOSA-N	C29H27ClF3N3O5	InChI=1S/C29H27ClF3N3O5/c30-18-5-1-16(2-6-18)14-34-26(38)13-21-12-23-22-11-20(9-10-24(22)41-27(23)25(15-37)40-21)36-28(39)35-19-7-3-17(4-8-19)29(31,32)33/h1-11,21,23,25,27,37H,12-15H2,(H,34,38)(H2,35,36,39)/t21-,23+,25-,27-/m1/s1	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F)CO)CC(=O)NCC5=CC=C(C=C5)Cl				lincs	LSM-9743;	;formula	C29H27ClF3N3O5
chebi:17294		chebi:11918	chebi:20259	chebi:1738	chebi:58094		4,21-dehydrogeissoschizine		InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/p+1/b13-3-/t16-,19-/m0/s1	methyl (19E)-16-(hydroxymethylidene)-4,21-didehydrocoryn-19-en-4-ium-17-oate	4,21-dehydrogeissoschizine	methyl (19E)-16-(hydroxymethylidene)coryna-4(21),19-dien-4-ium-17-oate	[H][C@@]1(C[C@@]2([H])c3[nH]c4ccccc4c3CC[N+]2=C\\C1=C\\C)C(=C\\O)\\C(=O)OC	CUHFIPBCFIPFJM-JXSBNBLESA-O	4,21-Dehydrogeissoschizine	351.41900	C21H23N2O3				cas	73385-56-5;	;kegg	C03677;	;reaxys	4723273;	;formula	C21H23N2O3
chebi:33279				vitamin D5		(3beta,5Z,7E)-9,10-secostigmasta-5,7,10(19)-trien-3-ol	sitocalciferol	InChI=1S/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3/b24-13+,25-14-/t22-,23-,26+,27-,28+,29-/m1/s1	RMDJVOZETBHEAR-LQYWTLTGSA-N	(3S,5Z,7E)-9,10-secostigmasta-5,7,10-trien-3-ol	24R-methylcalciol	[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@@H](CC)C(C)C	(5Z,7E)-9,10-secostigmasta-5,7,10(19)-trien-3beta-ol	C29H48O	412.69082	(5Z,7E)-9,10-Secostigmasta-5,7,10(19)-trien-3beta-ol				cas	71761-06-3;	;beilstein	5616721;	;kegg	C18193;	;reaxys	10217937;	;formula	C29H48O
chebi:126836				1-[[(3R,9S,10S)-16-(benzenesulfonamido)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		C35H45FN4O7S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F	684.820	NWAOHTRJRZZISF-GJFGOQOUSA-N	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-48(44,45)30-11-6-5-7-12-30)17-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)35(43)37-28-15-13-27(36)14-16-28/h5-7,11-18,20,24-26,33,38,41H,8-10,19,21-23H2,1-4H3,(H,37,43)/t24-,25+,26+,33+/m0/s1		chebi:24995		lincs	LSM-38399;	;formula	C35H45FN4O7S
chebi:103606				N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3	C32H47N5O6	InChI=1S/C32H47N5O6/c1-21(2)34-32(41)35-26-10-11-28-27(17-26)31(40)37(23(4)20-38)18-22(3)29(42-16-8-7-9-24(5)43-28)19-36(6)30(39)25-12-14-33-15-13-25/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H2,34,35,41)/t22-,23+,24-,29+/m0/s1	TYGOPRMPKRHVEQ-HNFJUSDZSA-N	597.747		chebi:24995		lincs	LSM-14950;	;formula	C32H47N5O6
chebi:80871				Nigakilactone C		CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C=C(OC)C(=O)[C@]4(C)[C@@H]([C@@H]1OC(C)=O)[C@]23C	InChI=1S/C24H34O7/c1-11-8-16(28-6)22(27)24(5)14(11)9-17-23(4)15(10-18(26)31-17)12(2)19(29-7)20(21(23)24)30-13(3)25/h8,11-12,14-15,17,19-21H,9-10H2,1-7H3/t11-,12-,14+,15+,17-,19+,20-,21+,23-,24+/m1/s1	C24H34O7	434.52260	Quassin	JFFUKRBVELYCPJ-FIKFPIMESA-N				cas	24148-78-5;	;kegg	C17029;	;formula	C24H34O7
chebi:131490				1-azakenpaullone		9-bromo-7,12-dihydropyrido[3',2':2,3]azepino[4,5-b]indol-6(5H)-one	1-AKP	328.163	C15H10BrN3O	NTSBZVCEIVPKBJ-UHFFFAOYSA-N	InChI=1S/C15H10BrN3O/c16-8-3-4-11-9(6-8)10-7-13(20)18-12-2-1-5-17-15(12)14(10)19-11/h1-6,19H,7H2,(H,18,20)	N1C2=C(C3=C1C=CC(=C3)Br)CC(NC4=C2N=CC=C4)=O		chebi:24995		pmid	25711857	26778749	26108805;	;formula	C15H10BrN3O;	;reaxys	9571784
chebi:79072				15-ketoprostaglandin F1alpha(1-)		15-oxoprostaglandin F1alpha	QPXXPLNAYDQELM-QNXXGYPUSA-M	InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-19,22-23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t16-,17-,18+,19-/m1/s1	CCCCCC(=O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC([O-])=O	353.47360	(9alpha,11alpha,13E)-9,11-dihydroxy-15-oxoprost-13-en-1-oate	C20H33O5		chebi:59326		formula	C20H33O5
chebi:108226				1,3-dimethyl-8-(4-phenyl-1-piperazinyl)-7H-purine-2,6-dione		CYQZBNXFVGWVOS-UHFFFAOYSA-N	InChI=1S/C17H20N6O2/c1-20-14-13(15(24)21(2)17(20)25)18-16(19-14)23-10-8-22(9-11-23)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,18,19)	C17H20N6O2	340.380	CN1C2=C(C(=O)N(C1=O)C)NC(=N2)N3CCN(CC3)C4=CC=CC=C4				lincs	LSM-19603;	;formula	C17H20N6O2
chebi:112654				3-(2-fluorophenyl)-1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@H](C)CO	C23H33FN6O4	476.545	HYXYHDZNHQRBPW-CSODHUTKSA-N	InChI=1S/C23H33FN6O4/c1-16-12-29(17(2)14-31)22(32)9-6-10-30-18(11-25-27-30)15-34-21(16)13-28(3)23(33)26-20-8-5-4-7-19(20)24/h4-5,7-8,11,16-17,21,31H,6,9-10,12-15H2,1-3H3,(H,26,33)/t16-,17+,21+/m0/s1		chebi:24995		lincs	LSM-24064;	;formula	C23H33FN6O4
chebi:113988				2-fluoro-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		YGCNTAWRLGQTMN-RZIGYZOXSA-N	C30H33FN2O7S2	616.724	InChI=1S/C30H33FN2O7S2/c1-21-18-33(22(2)20-34)42(37,38)30-16-13-24(10-9-23-11-14-25(39-4)15-12-23)17-27(30)40-28(21)19-32(3)41(35,36)29-8-6-5-7-26(29)31/h5-8,11-17,21-22,28,34H,18-20H2,1-4H3/t21-,22+,28-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@@H](C)CO		chebi:35358		lincs	LSM-25420;	;formula	C30H33FN2O7S2
chebi:60428				dioleoyl phosphatidylcholine		1,2-Docpc	C44H85NO8P	(18Z)-4-hydroxy-N,N,N-trimethyl-7-[(9Z)-octadec-9-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide	Dioleoyl lecithin	SNKAWJBJQDLSFF-YEUCEMRASA-O	PC(18:1(9Z)/18:1(9Z))[U]	Dielaidinoyl lecithin	1,2-Dioleoylglycerophosphocholine	1,2-Dioleoylglyceryl-3-phosphorylcholine	1,2-Oleoylphosphatidylcholine	InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-	1,2-Dioleoylglycerol-3-phosphorylcholine	1,2-Dioleoyllecithin	787.12140	CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1-(9Z-octadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	1,2-Dioleoyl glycerophosphocholine	Dielaidoylphosphatidylcholine		chebi:49183		cas	10015-85-7;	;beilstein	4116728;	;pmid	1602135;	;formula	C44H85NO8P;	;lipid_maps_instance	LMGP01010892
chebi:107169				5-amino-3-(4-methoxyphenyl)-7-methyl-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid methyl ester		C16H15N3O4S	CC1=C2C(=C(S1)N)C(=O)N(N=C2C(=O)OC)C3=CC=C(C=C3)OC	JXAGWNZVOPQTCZ-UHFFFAOYSA-N	InChI=1S/C16H15N3O4S/c1-8-11-12(14(17)24-8)15(20)19(18-13(11)16(21)23-3)9-4-6-10(22-2)7-5-9/h4-7H,17H2,1-3H3	345.375				lincs	LSM-18523;	;formula	C16H15N3O4S
chebi:58775				3-oxo-3-ureidopropanoate		145.09350	UCUUMUFWVSUBOL-UHFFFAOYSA-M	InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)/p-1	3-oxo-3-ureidopropanoate	C4H5N2O4	NC(=O)NC(=O)CC([O-])=O	3-(carbamoylamino)-3-oxopropanoate		chebi:35973		formula	C4H5N2O4
chebi:37721				D-fructofuranose		InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1	OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O	RFSUNEUAIZKAJO-VRPWFDPXSA-N	180.15588	D-fructofuranose	C6H12O6	D-arabino-Hexulose	Fruit sugar	Levulose	D-fructose		chebi:37722	chebi:15824		beilstein	1680728;	;kegg	C00095;	;formula	C6H12O6;	;gmelin	1867103;	;cas	57-48-7;	;knapsack	C00001117
chebi:6924				miconazole nitrate		rac-miconazole nitrate	(+-)-miconazole nitrate	(RS)-miconazole nitrate	C18H15Cl4N3O4	1-(2,4-Dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)imidazole mononitrate	1-{2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole nitrate	C18H14Cl4N2O.HNO3	479.14100				wikipedia	Miconazole;	;kegg	C08070	D00882;	;formula	C18H14Cl4N2O.HNO3	C18H15Cl4N3O4;	;cas	22832-87-7;	;drugbank	DB01110;	;pmid	22566173	23263811	24750864	24645507	24741805	24505925	24479833	22172026	22879356	23557492	22407005	23781847	22585373	24528709	23675632	24455998;	;reaxys	4225531
chebi:59316				E. coli strain F653 LPS core oligosaccharide 1		alpha-D-glucosaminyl-(1->3)-[alpha-D-glucosyl-(1->2)-alpha-D-glucosyl-(1->2)]-alpha-D-galactosyl-(1->3)-alpha-D-glucosyl-(1->3)-[L-glycero-alpha-D-manno-heptosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulonosyl-(2->6)-4-O-phosphono-beta-D-glucosaminyl-(1->6)-1-O-phosphono-alpha-D-glucosamine	[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	alpha-D-GlcpN-(1->3)-[alpha-D-Glcp-(1->2)-alpha-D-Glcp-(1->2)]-alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp4P-(1->3)-L-alpha-D-Hepp4P-(1->5)-[alpha-Kdop-(2->4)]-alpha-Kdop-(2->6)-beta-D-GlcpN4P-(1->6)-alpha-D-GlcpN1P	C79H139N3O77P4	alpha-D-GlcN-(1->3)-[alpha-D-Glc-(1->2)-alpha-D-Glc-(1->2)]-alpha-D-Gal-(1->3)-alpha-D-Glc-(1->3)-[L-alpha-D-Hep-(1->7)]-L-alpha-D-Hep4P-(1->3)-L-alpha-D-Hep4P-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-beta-D-GlcN4P-(1->6)-alpha-D-GlcN1P	2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranosyl-(1->2)]-alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->3)-[L-glycero-alpha-D-manno-heptopyranosyl-(1->7)]-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-4-O-phosphono-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-amino-2-deoxy-1-O-phosphono-alpha-D-glucopyranose	2486.81790	YZSZZMQSTXNAIN-NXQKLZQSSA-N	InChI=1S/C79H139N3O77P4/c80-29-39(105)33(99)22(7-87)136-67(29)148-59-38(104)26(11-91)140-75(65(59)152-74-62(44(110)35(101)24(9-89)139-74)151-70-47(113)42(108)34(100)23(8-88)137-70)147-58-37(103)25(10-90)138-71(48(58)114)149-61-50(116)73(145-54(64(61)158-162(127,128)129)20(97)12-133-69-46(112)43(109)45(111)51(143-69)16(93)3-83)150-60-49(115)72(144-53(18(95)5-85)63(60)157-161(124,125)126)146-57-21(153-79(77(119)120)1-15(92)32(98)52(154-79)17(94)4-84)2-78(76(117)118,155-55(57)19(96)6-86)135-14-28-56(156-160(121,122)123)41(107)31(82)66(142-28)134-13-27-36(102)40(106)30(81)68(141-27)159-163(130,131)132/h15-75,83-116H,1-14,80-82H2,(H,117,118)(H,119,120)(H2,121,122,123)(H2,124,125,126)(H2,127,128,129)(H2,130,131,132)/t15-,16+,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49+,50+,51-,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75-,78-,79-/m1/s1	E. coli R3 OS 1 core				pmid	12716894;	;formula	C79H139N3O77P4
chebi:91653				benzoic acid (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) ester		376.489	C25H28O3	InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5	UYIFTLBWAOGQBI-UHFFFAOYSA-N				lincs	LSM-1488;	;formula	C25H28O3
chebi:124641				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		533.661	InChI=1S/C27H43N5O6/c1-18(2)28-27(36)30(5)16-24-19(3)15-32(20(4)17-33)26(35)22-14-21(6-7-23(22)38-24)29-25(34)8-9-31-10-12-37-13-11-31/h6-7,14,18-20,24,33H,8-13,15-17H2,1-5H3,(H,28,36)(H,29,34)/t19-,20+,24+/m1/s1	BDKGXUIQJQYTAB-NMMYMHLASA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	C27H43N5O6				lincs	LSM-36083;	;formula	C27H43N5O6
chebi:61715				ferroheme a(2-)		[3,3'-{7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13-trimethylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)}dipropanoato(4-)]ferrate(2-)	C49H54FeN4O6	850.82100	[H]C(=O)C1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(C(O)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2	heme a	ZGGYGTCPXNDTRV-ONCSLILDSA-J	InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-4/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;				formula	C49H54FeN4O6
chebi:53737				d8-PMMA macromolecule		poly[1-((2)H3)methyl-1-{[((2)H3)methyloxy]carbonyl}((2)H2)ethane-1,2-diyl]	d8-PMMA	(C5H8O2)n	poly[((2)H3)methyl 2-((2)H3)methyl((2)H2)prop-2-enoate]	perdeuterated poly(methyl methacrylate)				beilstein	8898188	9040830	9320952;	;formula	(C5H8O2)n
chebi:93040				LSM-3319		ZEZDUMRAUZWUOA-GOSISDBHSA-N	InChI=1S/C22H20ClN3O2/c1-22(2)19-15(14-8-4-6-10-17(14)24-19)11-18-20(27)25(21(28)26(18)22)12-13-7-3-5-9-16(13)23/h3-10,18,24H,11-12H2,1-2H3/t18-/m1/s1	393.867	CC1(C2=C(C[C@H]3N1C(=O)N(C3=O)CC4=CC=CC=C4Cl)C5=CC=CC=C5N2)C	C22H20ClN3O2				lincs	LSM-3319;	;formula	C22H20ClN3O2
chebi:123629				1-cyclohexyl-3-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C24H38N4O4	446.584	InChI=1S/C24H38N4O4/c1-16-13-28(17(2)15-29)23(30)20-12-19(10-11-21(20)32-22(16)14-27(3)4)26-24(31)25-18-8-6-5-7-9-18/h10-12,16-18,22,29H,5-9,13-15H2,1-4H3,(H2,25,26,31)/t16-,17+,22+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C)[C@@H](C)CO	VXFJIZOVTNBNAE-JLHGSKIFSA-N		chebi:35618		lincs	LSM-35071;	;formula	C24H38N4O4
chebi:107792				1-[2-(1-oxo-2-thiophen-2-ylethoxy)ethyl]-5-[(1-oxo-2-thiophen-2-ylethyl)amino]-4-pyrazolecarboxylic acid ethyl ester		CCOC(=O)C1=C(N(N=C1)CCOC(=O)CC2=CC=CS2)NC(=O)CC3=CC=CS3	C20H21N3O5S2	447.531	MAHQKZVKHHRXNA-UHFFFAOYSA-N	InChI=1S/C20H21N3O5S2/c1-2-27-20(26)16-13-21-23(7-8-28-18(25)12-15-6-4-10-30-15)19(16)22-17(24)11-14-5-3-9-29-14/h3-6,9-10,13H,2,7-8,11-12H2,1H3,(H,22,24)				lincs	LSM-19169;	;formula	C20H21N3O5S2
chebi:94781				7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine		InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3	BUCORZSTKDOEKQ-UHFFFAOYSA-N	CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O	C16H14ClN3O	299.755				lincs	LSM-5922;	;formula	C16H14ClN3O
chebi:27617		chebi:6973	chebi:25376		monensin A		[H][C@@]1(C[C@H](C)[C@@]([H])(O1)[C@]1(CC)CC[C@@]([H])(O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@]([H])(O2)[C@@H](C)[C@@H](OC)[C@H](C)C(O)=O)O1)[C@@]1([H])O[C@@](O)(CO)[C@H](C)C[C@@H]1C	monensinum	monensin	C36H62O11	670.87090	InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1	GAOZTHIDHYLHMS-KEOBGNEYSA-N	(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-{(2S,2'R,3'S,5R,5'R)-2-ethyl-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-3'-methyloctahydro-2,2'-bifuran-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl]-3-methoxy-2-methylpentanoic acid	monensina	monensic acid	Monensin	Monensin A		chebi:59780	chebi:25384		lincs	LSM-5659;	;kegg	D08228	C06693;	;formula	C36H62O11;	;cas	17090-79-8;	;reaxys	1633130;	;pmid	21215424
chebi:64950				pyrrolizidine		1-Azabicyclo(3.3.0)octane	2,3,5,6,7,8-hexahydro-1H-pyrrolizine	C7H13N	1-azabicyclo[3.3.0]octane	InChI=1S/C7H13N/c1-3-7-4-2-6-8(7)5-1/h7H,1-6H2	ADRDEXBBJTUCND-UHFFFAOYSA-N	hexahydro-1H-pyrrolizine	Hexahydropyrrolizine	111.18480	C1CC2CCCN2C1				cas	643-20-9;	;wikipedia	Pyrrolizidine;	;reaxys	103088;	;formula	C7H13N
chebi:94548				1-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-(1-imidazolyl)ethanimine		C1=CC(=C(C=C1Cl)Cl)CON=C(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl	InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2	QRJJEGAJXVEBNE-UHFFFAOYSA-N	429.128	C18H13Cl4N3O		chebi:23697		lincs	LSM-5389;	;formula	C18H13Cl4N3O
chebi:16521		chebi:43584	chebi:14500	chebi:6374	chebi:25011		lanosterol		C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3	CAHGCLMLTWQZNJ-BQNIITSRSA-N	Lanosterin	lanosta-8,24-dien-3beta-ol	(3beta)-lanosta-8,24-dien-3-ol	(3beta,5alpha)-4,4,14-trimethylcholesta-8,24-dien-3-ol	lanosterol	C30H50O	Lanosterol	InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1	LANOSTEROL	4,4',14alpha-Trimethyl-5alpha-cholesta-8,24-dien-3beta-ol	426.71740		chebi:35348		wikipedia	Lanosterol;	;pdbechem	LAN;	;kegg	C01724;	;formula	C30H50O;	;lipid_maps_instance	LMST01010017;	;cas	79-63-0;	;metacyc	LANOSTEROL;	;knapsack	C00003657;	;pmid	21818119	21838962	14660793	16445886	24525128	26069216	22988818	22933236	22824432	26200341;	;beilstein	2226449;	;hmdb	HMDB01251;	;drugbank	DB03696;	;reaxys	2226449
chebi:64057				3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol hydrochloride		BRL 15572 monohydrochloride	C25H28Cl2N2O	Cl.OC(CN1CCN(CC1)c1cccc(Cl)c1)C(c1ccccc1)c1ccccc1	3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol monohydrochloride	BRL 15572 hydrochloride	4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium chloride	3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol hydrochloride	443.40900	KQGJIKWDFWLCHO-UHFFFAOYSA-N	InChI=1S/C25H27ClN2O.ClH/c26-22-12-7-13-23(18-22)28-16-14-27(15-17-28)19-24(29)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21;/h1-13,18,24-25,29H,14-17,19H2;1H				reaxys	9024485;	;formula	C25H28Cl2N2O
chebi:101426				LSM-12789		BONPOAJFWRGMIG-RXIOLPMVSA-N	C31H35N3O3	InChI=1S/C31H35N3O3/c35-20-25-27-19-34-26(16-15-24(31(34)37)22-11-5-2-6-12-22)29(28(25)30(36)32-23-13-7-8-14-23)33(27)18-17-21-9-3-1-4-10-21/h1-6,9-12,15-16,23,25,27-29,35H,7-8,13-14,17-20H2,(H,32,36)/t25-,27-,28+,29+/m1/s1	C1CCC(C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CC=CC=C5)[C@@H]2N3CCC6=CC=CC=C6)CO	497.629				lincs	LSM-12789;	;formula	C31H35N3O3
chebi:26545				rhamnonolactone		rhamnonolactones		chebi:22302		formula	
chebi:58582				UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminoheptanedioate(4-)		1047.76050	InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/p-4/t13-,14+,16+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,34?/m0/s1	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O	C35H51N7O26P2	QUHLBZKCGUXHGP-AJVQVANPSA-J				formula	C35H51N7O26P2
chebi:4331				dauricine		AQASRZOCERRGBL-ROJLCIKYSA-N	C38H44N2O6	InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1	Dauricine	COc1cc2CCN(C)[C@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(OC)cc56)ccc4O)cc3)c2cc1OC	4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)phenol	624.76580		chebi:35618		wikipedia	Dauricine;	;beilstein	75683;	;kegg	C09419;	;formula	C38H44N2O6;	;cas	524-17-4;	;knapsack	C00028131	C00001845
chebi:75362				N-\{4-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenyl\}-2,2-diphenylacetamide		N-[4-[(E)-3-oxidanylidene-3-phenyl-prop-1-enyl]phenyl]-2,2-diphenyl-ethanamide	QFLBUJXYLQQSGF-DYTRJAOYSA-N	InChI=1S/C29H23NO2/c31-27(23-10-4-1-5-11-23)21-18-22-16-19-26(20-17-22)30-29(32)28(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-21,28H,(H,30,32)/b21-18+	O=C(Nc1ccc(\\C=C\\C(=O)c2ccccc2)cc1)C(c1ccccc1)c1ccccc1	N-{4-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenyl}-2,2-diphenylacetamide	417.49840	C29H23NO2		chebi:76224	chebi:51689	chebi:29347		formula	C29H23NO2
chebi:63916				iloprost		(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid	iloprostum	[H][C@]1(\\C=C\\[C@@H](O)C(C)CC#CC)[C@H](O)C[C@@H]2C\\C(C[C@H]12)=C/CCCC(O)=O	360.48710	iloprost	InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1	(16R,S)-methyl-18,18,19,19-tetradehydro-6a-carbaprostaglandin I2	C22H32O4	HIFJCPQKFCZDDL-ACWOEMLNSA-N		chebi:35681	chebi:25384		wikipedia	Iloprost;	;kegg	D02721;	;formula	C22H32O4;	;patent	DE2845770	US4692464;	;cas	78919-13-8;	;drugbank	DB01088;	;pmid	14719835	15241524	19436672	15232651;	;reaxys	4329060
chebi:128730				(6R,7R,8S)-8-(hydroxymethyl)-4-[4-oxanyl(oxo)methyl]-7-[4-(3-pyridinyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C24H27N3O4/c28-15-21-23(17-5-3-16(4-6-17)19-2-1-9-25-12-19)20-13-26(14-22(29)27(20)21)24(30)18-7-10-31-11-8-18/h1-6,9,12,18,20-21,23,28H,7-8,10-11,13-15H2/t20-,21+,23+/m0/s1	C1COCCC1C(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CN=CC=C5	WGGOFDUSRSVELN-QZNHQXDQSA-N	C24H27N3O4	421.490				lincs	LSM-40284;	;formula	C24H27N3O4
chebi:107633				3,4,5-trimethoxybenzoic acid 8-(diethylamino)octyl ester		InChI=1S/C22H37NO5/c1-6-23(7-2)14-12-10-8-9-11-13-15-28-22(24)18-16-19(25-3)21(27-5)20(17-18)26-4/h16-17H,6-15H2,1-5H3	395.534	CCN(CC)CCCCCCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC	IBQMHBGFMLHHLE-UHFFFAOYSA-N	C22H37NO5		chebi:27115		lincs	LSM-18991;	;formula	C22H37NO5
chebi:107474				1-(6,8-dimethyl-2,3-dihydropyrrolo[2,3-g]quinolin-1-yl)ethanone		240.301	CC1=CC(=NC2=CC3=C(C=C12)N(CC3)C(=O)C)C	C15H16N2O	InChI=1S/C15H16N2O/c1-9-6-10(2)16-14-7-12-4-5-17(11(3)18)15(12)8-13(9)14/h6-8H,4-5H2,1-3H3	PWJUBTOPMCVVII-UHFFFAOYSA-N				lincs	LSM-18829;	;formula	C15H16N2O
chebi:118763				1-[2-[(2R,5R,6R)-5-[[anilino(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-3-propan-2-ylurea		IMWIUMROKHVEKK-ZACQAIPSSA-N	C19H30N4O4	378.467	CC(C)NC(=O)NCC[C@H]1CC[C@H]([C@@H](O1)CO)NC(=O)NC2=CC=CC=C2	InChI=1S/C19H30N4O4/c1-13(2)21-18(25)20-11-10-15-8-9-16(17(12-24)27-15)23-19(26)22-14-6-4-3-5-7-14/h3-7,13,15-17,24H,8-12H2,1-2H3,(H2,20,21,25)(H2,22,23,26)/t15-,16-,17+/m1/s1				lincs	LSM-30212;	;formula	C19H30N4O4
chebi:72549				Ins-1-P-Cer(d18:0/20:0)(1-)		CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	IPC-1 (C20)	IPC-A 18:0/20:0	C44H87NO11P	(2S,3R)-3-hydroxy-2-(icosanoylamino)octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	InChI=1S/C44H88NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(47)45-36(37(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)35-55-57(53,54)56-44-42(51)40(49)39(48)41(50)43(44)52/h36-37,39-44,46,48-52H,3-35H2,1-2H3,(H,45,47)(H,53,54)/p-1/t36-,37+,39-,40-,41+,42+,43+,44-/m0/s1	inositol-P-ceramide-A (18:0/20:0)	IPC-A (C20)	837.13600	inositol-P-ceramide-A (C20)	MGOSIQPUTOHGQS-MJFIMMJPSA-M		chebi:75478	chebi:64941		formula	C44H87NO11P
chebi:128736				(6S,7S,8S)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C23H26FN3O3/c1-2-11-25-23(30)26-12-19-22(20(14-28)27(19)21(29)13-26)17-5-3-15(4-6-17)16-7-9-18(24)10-8-16/h3-10,19-20,22,28H,2,11-14H2,1H3,(H,25,30)/t19-,20-,22+/m1/s1	CCCNC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)F	SWSDLRUKDZMMNR-SJBKTWHCSA-N	C23H26FN3O3	411.470				lincs	LSM-40290;	;formula	C23H26FN3O3
chebi:73669				5'-(N(6)-L-lysine)-L-tyrosylquinone		N[C@@H](CCCCNC1=CC(=O)C(=O)C=C1C[C@H](N)C(O)=O)C(O)=O	InChI=1S/C15H21N3O6/c16-9(14(21)22)3-1-2-4-18-11-7-13(20)12(19)6-8(11)5-10(17)15(23)24/h6-7,9-10,18H,1-5,16-17H2,(H,21,22)(H,23,24)/t9-,10-/m0/s1	lysyl oxidase cofactor	ATSBFAGKFWTGFG-UWVGGRQHSA-N	C15H21N3O6	lysine tyrosylquinone	N(6)-{6-[(2S)-2-amino-2-carboxyethyl]-3,4-dioxocyclohexa-1,5-dien-1-yl}-L-lysine	1-[(S)-5-amino-5-carboxypentyl]amino-2-[(S)-2-amino-2-carboxyethyl]-2,6-cyclohexadien-4,5-dione	339.34370	LTQ		chebi:132123	chebi:83822		pmid	12785842	9360949	23319596	8688089;	;formula	C15H21N3O6;	;metacyc	CPD-12143
chebi:33043				pentafluorochromate(2-)		pentafluoridochromate(2-)	InChI=1S/Cr.5FH/h;5*1H/q+3;;;;;/p-5	pentafluoridochromate(III)	[CrF5](2-)	OYXXOLVEEGQFEO-UHFFFAOYSA-I	CrF5	146.98812	F[Cr--](F)(F)(F)F				gmelin	324232;	;molbase	1168;	;formula	CrF5
chebi:102461				N-[(2S,3R)-4-[(2-chlorophenyl)methyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide		OWPXWWCVMFAFIQ-JXALWOEJSA-N	483.066	CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@H]([C@H](C)CN(CC2=CC=CC=C2Cl)[C@@H](C)CO)OC	C24H35ClN2O4S	InChI=1S/C24H35ClN2O4S/c1-18-10-12-22(13-11-18)32(29,30)26(4)16-24(31-5)19(2)14-27(20(3)17-28)15-21-8-6-7-9-23(21)25/h6-13,19-20,24,28H,14-17H2,1-5H3/t19-,20+,24-/m1/s1		chebi:35358		lincs	LSM-13812;	;formula	C24H35ClN2O4S
chebi:127027				2-(dimethylamino)-1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(2-thiazolylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		KSTCOTQDIKKEAC-IBGZPJMESA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)CC5=NC=CS5)C(=O)CN(C)C)CO	InChI=1S/C24H31N5O3S/c1-26(2)11-21(31)29-15-24(13-28(14-24)10-20-25-7-8-33-20)22-17-6-5-16(32-4)9-18(17)27(3)23(22)19(29)12-30/h5-9,19,30H,10-15H2,1-4H3/t19-/m0/s1	C24H31N5O3S	469.602				lincs	LSM-38590;	;formula	C24H31N5O3S
chebi:118305				2-[(2S,5R,6S)-5-[[(2-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(phenylmethyl)acetamide		InChI=1S/C22H26FN3O4/c23-17-8-4-5-9-18(17)25-22(29)26-19-11-10-16(30-20(19)14-27)12-21(28)24-13-15-6-2-1-3-7-15/h1-9,16,19-20,27H,10-14H2,(H,24,28)(H2,25,26,29)/t16-,19+,20+/m0/s1	SDPGYCOKVZGVFV-PWIZWCRZSA-N	415.459	C1C[C@H]([C@H](O[C@@H]1CC(=O)NCC2=CC=CC=C2)CO)NC(=O)NC3=CC=CC=C3F	C22H26FN3O4				lincs	LSM-29754;	;formula	C22H26FN3O4
chebi:92300				3-phenyl-1H-benzofuro[3,2-c]pyrazole		InChI=1S/C15H10N2O/c1-2-6-10(7-3-1)13-15-14(17-16-13)11-8-4-5-9-12(11)18-15/h1-9H,(H,16,17)	234.253	C1=CC=C(C=C1)C2=NNC3=C2OC4=CC=CC=C43	DZQLVVLATXPWBK-UHFFFAOYSA-N	C15H10N2O				lincs	LSM-2363;	;formula	C15H10N2O
chebi:118318				2-[(2S,5S,6S)-5-benzamido-6-(hydroxymethyl)-2-oxanyl]acetic acid methyl ester		COC(=O)C[C@@H]1CC[C@@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2	FMDKDGDDTIJRQT-MELADBBJSA-N	C16H21NO5	InChI=1S/C16H21NO5/c1-21-15(19)9-12-7-8-13(14(10-18)22-12)17-16(20)11-5-3-2-4-6-11/h2-6,12-14,18H,7-10H2,1H3,(H,17,20)/t12-,13-,14+/m0/s1	307.342				lincs	LSM-29767;	;formula	C16H21NO5
chebi:77926				alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone		InChI=1S/C19H28O14/c1-2-3-29-18(16(26)27)4-8(21)13(25)15(33-18)11-7-30-19(17(28)31-11)5-9(22)12(24)14(32-19)10(23)6-20/h2,8-15,20-25H,1,3-7H2,(H,26,27)/t8-,9-,10-,11-,12-,13-,14-,15-,18-,19-/m1/s1	CCSZJBCZZCTGRR-XRXFFOJZSA-N	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-(allyl 3-deoxy-alpha-D-manno-oct-2-ulopyranosid)onic acid II(1),I(7)-lactone	C19H28O14	(2R,4R,5R,6S)-2-(allyloxy)-6-{(3R,6R,8R,9R,10R)-8-[(1R)-1,2-dihydroxyethyl]-9,10-dihydroxy-5-oxo-1,4,7-trioxaspiro[5.5]undec-3-yl}-4,5-dihydroxytetrahydro-2H-pyran-2-carboxylic acid	OC[C@@H](O)[C@H]1O[C@@]2(C[C@@H](O)[C@H]1O)OC[C@@H](OC2=O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C(O)=O	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-(prop-2-en-1-yl 3-deoxy-alpha-D-manno-oct-2-ulopyranosid)onic acid II(1),I(7)-lactone	480.41720	alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone	Kdo-(2->8)-Kdo-1.7-lactone allyl glycoside		chebi:37421		pmid	19665108;	;formula	C19H28O14
chebi:94041				2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)-N-[3-(trifluoromethyl)phenyl]acetamide		C1=CC=C2C(=C1)C3=C(N2)N=C(N=N3)SCC(=O)NC4=CC=CC(=C4)C(F)(F)F	C18H12F3N5OS	403.383	InChI=1S/C18H12F3N5OS/c19-18(20,21)10-4-3-5-11(8-10)22-14(27)9-28-17-24-16-15(25-26-17)12-6-1-2-7-13(12)23-16/h1-8H,9H2,(H,22,27)(H,23,24,26)	PTOOAUVDXYMOSW-UHFFFAOYSA-N				lincs	LSM-4639;	;formula	C18H12F3N5OS
chebi:86625				G b G AcO		C24H28O9	InChI=1S/C24H28O9/c1-14-7-9-20(21(11-14)28-5)33-23(13-30-15(2)25)24(32-17(4)27)18-8-10-19(31-16(3)26)22(12-18)29-6/h7-12,23-24H,13H2,1-6H3	CC=1C=CC(=C(C1)OC)OC(COC(C)=O)C(C=2C=CC(=C(C2)OC)OC(C)=O)OC(C)=O	460.173332476	GZIGKGUZECBHIT-UHFFFAOYSA-N		chebi:36054		formula	C24H28O9
chebi:121150				benzoic acid (2-oxo-2-thiophen-2-ylethyl) ester		C1=CC=C(C=C1)C(=O)OCC(=O)C2=CC=CS2	InChI=1S/C13H10O3S/c14-11(12-7-4-8-17-12)9-16-13(15)10-5-2-1-3-6-10/h1-8H,9H2	246.283	WTRJBRYIHAPCFN-UHFFFAOYSA-N	C13H10O3S		chebi:36054		lincs	LSM-32593;	;formula	C13H10O3S
chebi:52435				propicillin(1-)		377.43500	6beta-(2-phenoxybutanamido)-2,2-dimethylpenam-3alpha-carboxylate	HOCWPKXKMNXINF-XQERAMJGSA-M	InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/p-1/t11?,12-,13+,16-/m1/s1	C18H21N2O5S	(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxybutanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)Oc1ccccc1)C([O-])=O		chebi:51356		beilstein	5405732;	;formula	C18H21N2O5S
chebi:67790				Blumeaene E1		C20H30O6	366.44860	IKMKRVIHSCZYGK-SOPFVOOMSA-N	CC(C)[C@@H]1C[C@H](OC(=O)[C@@]2(C)O[C@H]2C)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O	InChI=1S/C20H30O6/c1-10(2)13-9-14(25-17(22)18(5)12(4)26-18)19(6,23)20(24)8-7-11(3)15(20)16(13)21/h10,12-14,23-24H,7-9H2,1-6H3/t12-,13-,14-,18-,19+,20-/m0/s1				pmid	21319848;	;formula	C20H30O6
chebi:110982				1-cyclohexyl-3-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		532.716	InChI=1S/C29H48N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h13-14,16,20-23,27,30,34H,5-12,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21+,22+,27+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CNC	HLGABPGRBQKPOU-HLIRBWCUSA-N	C29H48N4O5		chebi:24995		lincs	LSM-22426;	;formula	C29H48N4O5
chebi:495055		chebi:655598	chebi:40949		beta-cyclodextrin		cyclomaltoheptaose	C42H70O35	InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1	betadex	OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O	cycloheptaamylose	beta-CD	beta-cyclodextrin	cycloheptaglucosan	1134.98420	WHGYBXFWUBPSRW-FOUAGVGXSA-N	beta-cycloamylose	cycloheptaglucan				cas	7585-39-9;	;kegg	C13183	D02401;	;formula	1134.98420	C42H70O35;	;beilstein	78623;	;reaxys	78623;	;metacyc	CPD-3781;	;pmid	17048043	19616959	18032056	16303630	17234420
chebi:64359		chebi:9357		sumatriptan succinate		3-(2-(Dimethylamino)ethyl)-N-methylindole-5-methanesulfonamide succinate	413.48800	1-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide butanedioate	Imitrex	ONZETRA Xsail	C18H27N3O6S	InChI=1S/C14H21N3O2S.C4H6O4/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3;5-3(6)1-2-4(7)8/h4-5,8-9,15-16H,6-7,10H2,1-3H3;1-2H2,(H,5,6)(H,7,8)	sumatriptan hydrogen succinate	1-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide succinate	OC(=O)CCC(O)=O.CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1	PORMUFZNYQJOEI-UHFFFAOYSA-N	N,N-dimethyl-2-{5-[(methylsulfamoyl)methyl]-1H-indol-3-yl}ethanaminium 3-carboxypropanoate				kegg	D00676;	;formula	C18H27N3O6S;	;drugbank	DB00669;	;cas	103628-48-4;	;patent	US2010008986;	;pmid	20067437	21873014	21128126	20136486	20429812	19888880	21804234	22375417	17182233	20458929	20353434;	;reaxys	5371868
chebi:92204				2,3-dimethoxy-N-[4-(1-piperidinyl)phenyl]aniline		COC1=CC=CC(=C1OC)NC2=CC=C(C=C2)N3CCCCC3	C19H24N2O2	InChI=1S/C19H24N2O2/c1-22-18-8-6-7-17(19(18)23-2)20-15-9-11-16(12-10-15)21-13-4-3-5-14-21/h6-12,20H,3-5,13-14H2,1-2H3	LDKMWLMZBAGXPD-UHFFFAOYSA-N	312.407				lincs	LSM-2245;	;formula	C19H24N2O2
chebi:67345				candidachalcone		InChI=1S/C21H22O6/c1-21(2,26)11-10-15-17(24)12-18(27-3)19(20(15)25)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,22,24-26H,1-3H3/b9-6+,11-10-	370.39580	(2E)-1-{2,4-dihydroxy-3-[(1Z)-3-hydroxy-3-methylbut-1-en-1-yl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one	C21H22O6	KOWOOXVTWKELMT-RQDFUGDESA-N	COc1cc(O)c(\\C=C/C(C)(C)O)c(O)c1C(=O)\\C=C\\c1ccc(O)cc1		chebi:23086	chebi:25235	chebi:26878		pmid	21510635;	;formula	C21H22O6;	;reaxys	21534249
chebi:96916				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C16H29N5O3	DOGJCEWMCMFHOH-GZBFAFLISA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CNC)N=N2)[C@H](C)CO	InChI=1S/C16H29N5O3/c1-12-8-21(13(2)10-22)16(23)5-4-6-20-9-14(18-19-20)11-24-15(12)7-17-3/h9,12-13,15,17,22H,4-8,10-11H2,1-3H3/t12-,13+,15+/m0/s1	339.434		chebi:24995		lincs	LSM-8295;	;formula	C16H29N5O3
chebi:99002				LSM-10381		C33H40N2O5	InChI=1S/C33H40N2O5/c1-23-18-35(24(2)21-36)33(37)29-14-7-6-13-28(29)27-12-5-4-10-26(27)22-40-31(23)20-34(3)19-25-11-8-15-30-32(25)39-17-9-16-38-30/h4-8,10-15,23-24,31,36H,9,16-22H2,1-3H3/t23-,24-,31-/m0/s1	544.682	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=C5C(=CC=C4)OCCCO5)[C@@H](C)CO	MEBNTFIGGVDNJI-MKGJDZFWSA-N		chebi:35618		lincs	LSM-10381;	;formula	C33H40N2O5
chebi:16355		chebi:19666	chebi:1175	chebi:11603		1-iodo-2-methoxybenzene		InChI=1S/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3	o-iodoanisole	234.03435	DVQWNQBEUKXONL-UHFFFAOYSA-N	2-Iodophenol methyl ether	1-iodo-2-methoxybenzene	C7H7IO	COc1ccccc1I		chebi:35618		cas	529-28-2;	;kegg	C03575;	;pmid	16323837	24204408;	;formula	C7H7IO;	;reaxys	1860243
chebi:130483				N-[(2R,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide		470.519	InChI=1S/C24H30N4O6/c1-4-9-25-22(29)12-16-6-7-19-21(33-16)13-32-20-8-5-15(11-17(20)24(31)28(19)3)26-23(30)18-10-14(2)34-27-18/h5,8,10-11,16,19,21H,4,6-7,9,12-13H2,1-3H3,(H,25,29)(H,26,30)/t16-,19-,21+/m1/s1	C24H30N4O6	ULPXGSJQSXNHSY-BSIFCXSSSA-N	CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)C4=NOC(=C4)C)C(=O)N2C				lincs	LSM-42032;	;formula	C24H30N4O6
chebi:82527				Ptaquiloside		C20H30O8	InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16?,17+,18+,20-/m1/s1	GPHSJPVUEZFIDE-VGFVQWJBSA-N	Braxin C	C[C@@H]1C[C@@]2(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C(C)C3(CC3)[C@@](C)(O)C2C1=O	398.44740				cas	87625-62-5;	;kegg	C19515;	;formula	C20H30O8
chebi:133003				androsterone sulfate(1-)		androsterone sulfate anion	ZMITXKRGXGRMKS-HLUDHZFRSA-M	InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/p-1/t12-,13+,14-,15-,16-,18-,19-/m0/s1	369.497	(3alpha,5alpha)-17-oxoandrostan-3-yl sulfate	C1[C@@]2([C@@]([C@@]3([C@](C[C@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4(C(CC[C@@]24[H])=O)C)[H])[H]	17-oxo-5alpha-androstan-3alpha-yl sulfate	C19H29O5S		chebi:59696		formula	C19H29O5S
chebi:71452				beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-D-GlcNAc		L-fucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose	2111.91080	RNSIRNSDALKUCL-LWGMYAFWSA-N	beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc	C80H134N4O60	betaBiF	beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine	InChI=1S/C80H134N4O60/c1-17-37(98)47(108)54(115)73(124-17)122-16-32-65(43(104)33(69(121)125-32)81-18(2)94)136-70-34(82-19(3)95)44(105)62(28(12-91)130-70)139-78-59(120)66(142-80-68(51(112)41(102)25(9-88)129-80)144-72-36(84-21(5)97)46(107)61(27(11-90)132-72)138-77-58(119)53(114)64(30(14-93)134-77)141-75-56(117)49(110)39(100)23(7-86)127-75)42(103)31(135-78)15-123-79-67(50(111)40(101)24(8-87)128-79)143-71-35(83-20(4)96)45(106)60(26(10-89)131-71)137-76-57(118)52(113)63(29(13-92)133-76)140-74-55(116)48(109)38(99)22(6-85)126-74/h17,22-80,85-93,98-121H,6-16H2,1-5H3,(H,81,94)(H,82,95)(H,83,96)(H,84,97)/t17-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52+,53+,54-,55+,56+,57+,58+,59-,60+,61+,62+,63-,64-,65+,66-,67-,68-,69?,70-,71-,72-,73+,74-,75-,76-,77-,78-,79-,80+/m0/s1	L-fucosyl-(1->6)-[beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-N-acetyl-D-glucosamine	C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	6-deoxy-alpha-L-galactopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose				pmid	22948803;	;formula	C80H134N4O60
chebi:104672				N-[(3R,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C31H45N3O8S	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4	619.772	KQLDLPDWVHVVHP-YYFZOHQYSA-N	InChI=1S/C31H45N3O8S/c1-21-16-34(22(2)19-35)31(36)26-15-25(32-43(5,37)38)10-12-27(26)42-23(3)8-6-7-13-39-30(21)18-33(4)17-24-9-11-28-29(14-24)41-20-40-28/h9-12,14-15,21-23,30,32,35H,6-8,13,16-20H2,1-5H3/t21-,22-,23-,30-/m1/s1		chebi:24995		lincs	LSM-16035;	;formula	C31H45N3O8S
chebi:7635				2-hydroxychrysophanol		CQNVSNFEXPKHGW-UHFFFAOYSA-N	Norobtusifolin	270.23690	Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1O	InChI=1S/C15H10O5/c1-6-5-8-11(15(20)12(6)17)14(19)10-7(13(8)18)3-2-4-9(10)16/h2-5,16-17,20H,1H3	2-Hydroxychrysophanol	1,2,8-trihydroxy-3-methyl-9,10-anthraquinone	C15H10O5		chebi:37488		beilstein	3395003;	;kegg	C10379;	;formula	C15H10O5;	;lipid_maps_instance	LMPK13040011;	;cas	58322-78-4;	;knapsack	C00002847
chebi:86081				O-glutaconylcarnitine		3-{[(2E)-4-carboxybut-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate	JXVUHLILXGZLFR-GQCTYLIASA-N	InChI=1S/C12H19NO6/c1-13(2,3)8-9(7-11(16)17)19-12(18)6-4-5-10(14)15/h4,6,9H,5,7-8H2,1-3H3,(H-,14,15,16,17)/b6-4+	273.28240	C[N+](C)(C)CC(CC([O-])=O)OC(=O)\\C=C\\CC(O)=O	C12H19NO6		chebi:17387		formula	C12H19NO6
chebi:132071				N-arachidonoyl-L-alaninate		N-[(5Z,8Z,11Z,14Z)-icosatetraenoyl]-L-alaninate	ZECSOKFEQQDUCP-GDYZQIPQSA-M	C23H36NO3	C(CCC)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(N[C@H](C([O-])=O)C)=O	(2S)-2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino}propanoate	374.538	N-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]alaninate	N-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-L-alaninate	InChI=1S/C23H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24-21(2)23(26)27/h7-8,10-11,13-14,16-17,21H,3-6,9,12,15,18-20H2,1-2H3,(H,24,25)(H,26,27)/p-1/b8-7-,11-10-,14-13-,17-16-/t21-/m0/s1	N-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-alanine	N-arachidonoylalaninate		chebi:59874		formula	C23H36NO3
chebi:99839				N-[(1R,3R,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-fluorobenzenesulfonamide		C1CN(CC2=CC=CC=C21)C(=O)C[C@H]3C[C@H]4[C@@H]([C@H](O3)CO)OC5=C4C=C(C=C5)NS(=O)(=O)C6=CC=C(C=C6)F	C29H29FN2O6S	InChI=1S/C29H29FN2O6S/c30-20-5-8-23(9-6-20)39(35,36)31-21-7-10-26-24(13-21)25-14-22(37-27(17-33)29(25)38-26)15-28(34)32-12-11-18-3-1-2-4-19(18)16-32/h1-10,13,22,25,27,29,31,33H,11-12,14-17H2/t22-,25-,27-,29+/m1/s1	552.616	RHYJRBPAXZYDBS-AMOMVJEUSA-N				lincs	LSM-11218;	;formula	C29H29FN2O6S
chebi:119027				2-fluoro-N-[(2S,3R,6S)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzamide		C22H29FN4O4	432.489	RDGNRWNQTDLRBG-KFKAGJAMSA-N	C1CCC(C1)(C2=CN(N=N2)CC[C@@H]3CC[C@H]([C@H](O3)CO)NC(=O)C4=CC=CC=C4F)O	InChI=1S/C22H29FN4O4/c23-17-6-2-1-5-16(17)21(29)24-18-8-7-15(31-19(18)14-28)9-12-27-13-20(25-26-27)22(30)10-3-4-11-22/h1-2,5-6,13,15,18-19,28,30H,3-4,7-12,14H2,(H,24,29)/t15-,18+,19+/m0/s1				lincs	LSM-30476;	;formula	C22H29FN4O4
chebi:83998				(S)-simeconazole		C14H20FN3OSi	293.41200	YABFPHSQTSFWQB-AWEZNQCLSA-N	C[Si](C)(C)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1	(2S)-2-(4-fluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-3-(trimethylsilyl)propan-2-ol	InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3/t14-/m0/s1		chebi:83996		reaxys	9922182;	;formula	C14H20FN3OSi
chebi:456215				AMP(2-)		AMP	AMP dianion	InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1	345.20530	Adenosine-5-monophosphate(2-)	UDMBCSSLTHHNCD-KQYNXXCUSA-L	C10H12N5O7P	5'-O-phosphonatoadenosine	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O	Adenosine-5-monophosphate dianion				hmdb	HMDB00045;	;metacyc	AMP;	;formula	C10H12N5O7P;	;reaxys	3598274
chebi:51380				doxylamine		N,N-Dimethyl-2-(1-phenyl-1-(2-pyridinyl)ethoxy)ethanamine	Phenyl-2-pyridylmethyl-beta-N,N-dimethylaminoethyl ether	doxylamine	CN(C)CCOC(C)(c1ccccc1)c1ccccn1	N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine	270.36946	InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3	Dossilamina	Doxilminio	2-(alpha-(2-(Dimethylamino)ethoxy)-alpha-methylbenzyl)pyridine	doxilamina	C17H22N2O	HCFDWZZGGLSKEP-UHFFFAOYSA-N	doxylaminum	2-Dimethylaminoethoxyphenylmethyl-2-picoline		chebi:32876		wikipedia	Doxylamine;	;beilstein	230379;	;lincs	LSM-1563;	;kegg	D07878;	;formula	C17H22N2O;	;cas	469-21-6;	;drugbank	DB00366
chebi:125049				(1S,5R)-7-[4-(3-methoxyphenyl)phenyl]-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.1.1]heptane		NGRUIDFBRMTHCY-VSGJHWFKSA-N	COC1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=CC=CC=N5	InChI=1S/C24H25N3O/c1-28-21-7-4-5-19(13-21)17-8-10-18(11-9-17)24-22-15-27(16-23(24)26-22)14-20-6-2-3-12-25-20/h2-13,22-24,26H,14-16H2,1H3/t22-,23+,24?	371.476	C24H25N3O				lincs	LSM-36511;	;formula	C24H25N3O
chebi:80668				N-Demethylnarwedine		InChI=1S/C16H17NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,13,17H,6-9H2,1H3/t13-,16-/m0/s1	COc1ccc2CNCC[C@@]34C=CC(=O)C[C@@H]3Oc1c24	YDTYNIAJZIKMST-BBRMVZONSA-N	271.31110	C16H17NO3				kegg	C16703;	;formula	C16H17NO3
chebi:1606				1-methyl-4-imidazoleacetic acid		1-Methylimidazole-4-acetate	Tele-methylimidazoleacetic acid	140.13990	(1-methyl-1H-imidazol-4-yl)acetic acid	Cn1cnc(CC(O)=O)c1	C6H8N2O2	Methylimidazoleacetic acid	1,4-methyl-imidazoleacetic acid	InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)	Methylimidazoleacetate	ZHCKPJGJQOPTLB-UHFFFAOYSA-N		chebi:38307		kegg	C05828;	;hmdb	HMDB02820;	;formula	C6H8N2O2;	;cas	2625-49-2;	;reaxys	126895;	;pmid	22770225	7130180	7616240
chebi:97006				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-phenylbenzenesulfonamide		C28H37N5O5S	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C28H37N5O5S/c1-21-17-32(22(2)19-34)28(35)10-7-15-33-25(16-29-30-33)20-38-27(21)18-31(3)39(36,37)26-13-11-24(12-14-26)23-8-5-4-6-9-23/h4-6,8-9,11-14,16,21-22,27,34H,7,10,15,17-20H2,1-3H3/t21-,22+,27+/m1/s1	555.691	BKQPNZMATHQHFX-VHSZZVNMSA-N		chebi:24995		lincs	LSM-8385;	;formula	C28H37N5O5S
chebi:98002				LSM-9381		InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20-,21+,22-/m0/s1	C25H35N3O6	C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC	XYLRKRISJMFHFX-KRIDKZTMSA-N	473.563		chebi:24995		lincs	LSM-9381;	;formula	C25H35N3O6
chebi:101494				2-[(2S,4aR,12aR)-8-[[(3-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		InChI=1S/C24H25ClN2O6/c1-27-19-8-7-17(12-22(28)31-2)33-21(19)13-32-20-9-6-16(11-18(20)24(27)30)26-23(29)14-4-3-5-15(25)10-14/h3-6,9-11,17,19,21H,7-8,12-13H2,1-2H3,(H,26,29)/t17-,19+,21-/m0/s1	PZXWXIAUASIELU-DSKINZAPSA-N	472.919	C24H25ClN2O6	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)Cl)CC(=O)OC				lincs	LSM-12857;	;formula	C24H25ClN2O6
chebi:118992				2-[(2R,5S,6R)-5-(ethylsulfonylamino)-6-(hydroxymethyl)-2-oxanyl]-N-(4-phenylphenyl)acetamide		DNFBTYFNFJSDKD-HKBOAZHASA-N	InChI=1S/C22H28N2O5S/c1-2-30(27,28)24-20-13-12-19(29-21(20)15-25)14-22(26)23-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,19-21,24-25H,2,12-15H2,1H3,(H,23,26)/t19-,20+,21+/m1/s1	432.535	C22H28N2O5S	CCS(=O)(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3				lincs	LSM-30441;	;formula	C22H28N2O5S
chebi:113679				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		CHBVISFKEYYRMC-QMTMVMCOSA-N	InChI=1S/C21H31N5O5S/c1-14-10-26(15(2)12-27)21(28)8-16-7-17(5-6-18(16)31-19(14)9-22-3)24-32(29,30)20-11-25(4)13-23-20/h5-7,11,13-15,19,22,24,27H,8-10,12H2,1-4H3/t14-,15+,19+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CNC)[C@H](C)CO	C21H31N5O5S	465.568		chebi:35358		lincs	LSM-25111;	;formula	C21H31N5O5S
chebi:67127				2,2'-dinitrobiphenyl		244.20290	[O-][N+](=O)c1ccccc1-c1ccccc1[N+]([O-])=O	InChI=1S/C12H8N2O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H	QAFJHDNFUMKVIE-UHFFFAOYSA-N	2,2'-dinitrodiphenyl	o,o'-dinitrobiphenyl	o,o'-binitrobiphenyl	C12H8N2O4	2,2'-dinitro-1,1'-biphenyl	1-nitro-2-(2-nitrophenyl)benzene				cas	2436-96-6;	;pmid	1650428;	;formula	C12H8N2O4;	;reaxys	1579851
chebi:106465				N-[(4S,7S,8S)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		471.633	AMXKABWGEBMLDF-XHNVNVPESA-N	C27H41N3O4	InChI=1S/C27H41N3O4/c1-18-14-30(15-20-7-5-6-8-20)19(2)17-34-24-12-11-22(28-26(31)21-9-10-21)13-23(24)27(32)29(3)16-25(18)33-4/h11-13,18-21,25H,5-10,14-17H2,1-4H3,(H,28,31)/t18-,19-,25+/m0/s1	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4CCCC4		chebi:24995		lincs	LSM-17824;	;formula	C27H41N3O4
chebi:115244				N-[(4R,7S,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CNOFTFCPQVHJBJ-OSWQYVSFSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C	C28H36FN3O5	513.602	InChI=1S/C28H36FN3O5/c1-6-9-26(33)30-20-12-13-24-22(14-20)27(34)31(4)16-25(36-5)18(2)15-32(19(3)17-37-24)28(35)21-10-7-8-11-23(21)29/h7-8,10-14,18-19,25H,6,9,15-17H2,1-5H3,(H,30,33)/t18-,19+,25+/m0/s1		chebi:24995		lincs	LSM-26701;	;formula	C28H36FN3O5
chebi:118641				N-[(2R,3S,6R)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]propanamide		InChI=1S/C18H30N2O4/c1-2-17(22)20-15-9-8-14(24-16(15)12-21)10-18(23)19-11-13-6-4-3-5-7-13/h8-9,13-16,21H,2-7,10-12H2,1H3,(H,19,23)(H,20,22)/t14-,15-,16-/m0/s1	C18H30N2O4	ZOKIFIDHVZYURK-JYJNAYRXSA-N	338.442	CCC(=O)N[C@H]1C=C[C@H](O[C@H]1CO)CC(=O)NCC2CCCCC2				lincs	LSM-30090;	;formula	C18H30N2O4
chebi:78095				hexadecenoate		[O-]C([*])=O	hexadecenoate	253.4003	C16H29O2		chebi:2580	chebi:82680	chebi:57560		formula	C16H29O2
chebi:75500				5-p-coumaroylquinic acid		O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C=Cc2ccc(O)cc2)[C@@H]1O)C(O)=O	InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/t11-,12-,14-,16+/m1/s1	BMRSEYFENKXDIS-NCZKRNLISA-N	C16H18O8	338.30930	(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid		chebi:36087	chebi:36123		cas	1899-30-5;	;reaxys	2706506;	;formula	C16H18O8
chebi:116651				4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-sulfanylidene-1,2,4-triazolidin-3-ylidene]-3-hydroxy-1-cyclohexa-2,5-dienone		FVQCCWYCCXEOSE-UHFFFAOYSA-N	InChI=1S/C16H13N3O4S/c20-10-2-3-11(12(21)8-10)15-17-18-16(24)19(15)9-1-4-13-14(7-9)23-6-5-22-13/h1-4,7-8,17,21H,5-6H2,(H,18,24)	C1COC2=C(O1)C=CC(=C2)N3C(=C4C=CC(=O)C=C4O)NNC3=S	C16H13N3O4S	343.359				lincs	LSM-28106;	;formula	C16H13N3O4S
chebi:91499				LSM-1272		PSPANKCQVWSVHM-UHFFFAOYSA-N	C33H32N2O3	C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8N6CC9=CC=CC=C9	InChI=1S/C33H32N2O3/c36-26-13-12-22-16-27-33(37)17-24-23-8-4-5-9-25(23)35(19-20-6-2-1-3-7-20)29(24)31-32(33,28(22)30(26)38-31)14-15-34(27)18-21-10-11-21/h1-9,12-13,21,27,31,36-37H,10-11,14-19H2	504.620				lincs	LSM-1272;	;formula	C33H32N2O3
chebi:105968				(4-chloro-1-ethyl-3-pyrazolyl)-[3-(2-hydroxyphenyl)-5-(2-naphthalenyl)-3,4-dihydropyrazol-2-yl]methanone		InChI=1S/C25H21ClN4O2/c1-2-29-15-20(26)24(28-29)25(32)30-22(19-9-5-6-10-23(19)31)14-21(27-30)18-12-11-16-7-3-4-8-17(16)13-18/h3-13,15,22,31H,2,14H2,1H3	C25H21ClN4O2	VFCFBVVKGKWBBH-UHFFFAOYSA-N	444.914	CCN1C=C(C(=N1)C(=O)N2C(CC(=N2)C3=CC4=CC=CC=C4C=C3)C5=CC=CC=C5O)Cl				lincs	LSM-17329;	;formula	C25H21ClN4O2
chebi:43732		chebi:43728	chebi:30637		thiazole		85.12800	C3H3NS	tz	thiazole	FZWLAAWBMGSTSO-UHFFFAOYSA-N	THIAZOLE	1,3-thiazole	c1cscn1	InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H				cas	288-47-1;	;beilstein	103852;	;pdbechem	LOM;	;gmelin	2172;	;formula	85.12800	C3H3NS
chebi:41840				(S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclohexylmethanediamine)		InChI=1S/C30H40N4O/c31-29(33-25-7-3-1-4-8-25)23-15-11-21(12-16-23)27-19-20-28(35-27)22-13-17-24(18-14-22)30(32)34-26-9-5-2-6-10-26/h11-20,25-26,29-30,33-34H,1-10,31-32H2/t29-,30+	RSCUVHWEUSXGAS-RNPORBBMSA-N	472.66496	(S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclohexylmethanediamine)	[H]N([H])[C@@]([H])(N([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])c1c([H])c([H])c(c([H])c1[H])-c1oc(c([H])c1[H])-c1c([H])c([H])c(c([H])c1[H])[C@]([H])(N([H])[H])N([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	2,5-BIS{[4-(N-CYCLOHEXYLDIAMINOMETHYL)PHENYL]}FURAN	C30H40N4O				pdbechem	D35;	;formula	C30H40N4O
chebi:127900				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,5-difluorophenyl)methyl]acetamide		475.486	InChI=1S/C24H27F2N3O5/c25-17-7-15(8-18(26)9-17)11-28-23(31)10-20-1-2-21-22(34-20)14-33-13-19(30)12-29(21)24(32)16-3-5-27-6-4-16/h3-9,19-22,30H,1-2,10-14H2,(H,28,31)/t19-,20+,21-,22+/m1/s1	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC=NC=C3)O)O[C@@H]1CC(=O)NCC4=CC(=CC(=C4)F)F	C24H27F2N3O5	DSRRCACAQBOFPT-MBDNFAEBSA-N		chebi:26420	chebi:33859		lincs	LSM-39456;	;formula	C24H27F2N3O5
chebi:95424				(8S,9R)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C25H37N5O5	DSHPDBIZJLDJKA-GLDPYIMESA-N	InChI=1S/C25H37N5O5/c1-18-12-30(19(2)16-31)25(32)5-4-8-29-14-21(26-27-29)17-35-24(18)15-28(3)13-20-6-7-22-23(11-20)34-10-9-33-22/h6-7,11,14,18-19,24,31H,4-5,8-10,12-13,15-17H2,1-3H3/t18-,19+,24-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)N=N2)[C@H](C)CO	487.593		chebi:24995		lincs	LSM-6803;	;formula	C25H37N5O5
chebi:122598				1-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		484.611	PQUFACNXJQCPAH-JXXFODFXSA-N	InChI=1S/C22H36N4O6S/c1-14(2)23-22(28)24-17-8-9-18-19(10-17)32-13-16(4)26(33(7,29)30)11-15(3)20(31-6)12-25(5)21(18)27/h8-10,14-16,20H,11-13H2,1-7H3,(H2,23,24,28)/t15-,16-,20-/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C	C22H36N4O6S		chebi:24995		lincs	LSM-34041;	;formula	C22H36N4O6S
chebi:69920				JBIR-56		N-[(3-Ethyl-6-isopropyl-5-oxo-4,5-dihydro-2-pyrazinyl)carbonyl]-D-leucyl-L-alanine	CCc1[nH]c(=O)c(nc1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(O)=O)C(C)C	InChI=1S/C19H30N4O5/c1-7-12-15(23-14(10(4)5)17(25)21-12)18(26)22-13(8-9(2)3)16(24)20-11(6)19(27)28/h9-11,13H,7-8H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)(H,27,28)/t11-,13+/m0/s1	394.46530	C19H30N4O5	XNVDHFYDNXAOFB-WCQYABFASA-N		chebi:16670		pmid	21728289;	;formula	C19H30N4O5
chebi:60691				aza fatty acid		aza fatty acids		chebi:60690		
chebi:78607				alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)		alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(1-)	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	C62H105N3O35R	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphing-4-enine		chebi:79346	chebi:90189		formula	C62H105N3O35R
chebi:115113				4-[2-(difluoromethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid (phenylmethyl) ester		C20H18F2N2O4	VRZFQPRZNSDGPI-UHFFFAOYSA-N	CC1=C(C(NC(=O)N1)C2=CC=CC=C2OC(F)F)C(=O)OCC3=CC=CC=C3	InChI=1S/C20H18F2N2O4/c1-12-16(18(25)27-11-13-7-3-2-4-8-13)17(24-20(26)23-12)14-9-5-6-10-15(14)28-19(21)22/h2-10,17,19H,11H2,1H3,(H2,23,24,26)	388.365		chebi:33308		lincs	LSM-26574;	;formula	C20H18F2N2O4
chebi:40640				(4R)-4-(ethylamino)-2-(2-methoxyethyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide		C11H19N3O5S3	InChI=1S/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/t9-/m0/s1	369.48378	[H]N([H])S(=O)(=O)c1sc2c(c1[H])[C@@]([H])(N([H])C([H])([H])C([H])([H])[H])C([H])([H])N(C([H])([H])C([H])([H])OC([H])([H])[H])S2(=O)=O	(R)-4-ETHYLAMINO-3,4-DIHYDRO-2-(2-METHOYLETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE	XACIEZJJSXJZMD-VIFPVBQESA-N	(4R)-4-(ethylamino)-2-(2-methoxyethyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide		chebi:35358		pdbechem	AL4;	;formula	C11H19N3O5S3
chebi:108839				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		InChI=1S/C33H35N5O5/c1-21-18-38(22(2)20-39)32(41)26-11-7-13-28(35-31(40)24-14-16-34-17-15-24)30(26)43-29(21)19-37(3)33(42)36-27-12-6-9-23-8-4-5-10-25(23)27/h4-17,21-22,29,39H,18-20H2,1-3H3,(H,35,40)(H,36,42)/t21-,22+,29-/m0/s1	UCPVSNSDYZNCRX-KERYWQKISA-N	581.663	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	C33H35N5O5				lincs	LSM-20238;	;formula	C33H35N5O5
chebi:31592				Fasoracetam		NS 105	O=C([C@H]1CCC(=O)N1)N1CCCCC1	GOWRRBABHQUJMX-MRVPVSSYSA-N	196.247	Fasoracetam	InChI=1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13)/t8-/m1/s1	C10H16N2O2		chebi:22475		cas	110958-19-5;	;kegg	C13311;	;formula	C10H16N2O2
chebi:5740				Hiyodorilactone A		C22H28O8	InChI=1S/C22H28O8/c1-12-5-6-17(28-15(4)25)13(2)10-19-20(14(3)21(26)29-19)18(9-12)30-22(27)16(11-24)7-8-23/h5,7,10,17-20,23-24H,3,6,8-9,11H2,1-2,4H3/b12-5+,13-10-,16-7+/t17-,18+,19+,20+/m0/s1	Hiyodorilactone A	XYPJAWWDSQFSQA-RTZOPMFNSA-N	CC(=O)O[C@H]1C\\C=C(C)\\C[C@@H](OC(=O)C(\\CO)=C\\CO)[C@@H]2[C@H](OC(=O)C2=C)\\C=C1\\C	420.454		chebi:73011		cas	38458-58-1;	;kegg	C09475;	;knapsack	C00003299;	;formula	C22H28O8
chebi:72654				EpDPE		epoxydocosapentaenoic acid	epoxydocosapentaenoic acids		chebi:15904	chebi:26208	chebi:61498		formula	
chebi:97719				LSM-9098		C25H31N3O5	453.532	InChI=1S/C25H31N3O5/c1-5-11-27-20-13-28-19(22(27)21(18(20)14-29)25(32)33-4)10-9-17(24(28)31)15-7-6-8-16(12-15)23(30)26(2)3/h6-10,12,18,20-22,29H,5,11,13-14H2,1-4H3/t18-,20-,21+,22+/m1/s1	CCCN1[C@@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)C(=O)N(C)C)[C@H]1[C@H]([C@@H]2CO)C(=O)OC	JSPRJWABJIXCIR-YJMBLLCNSA-N				lincs	LSM-9098;	;formula	C25H31N3O5
chebi:86664				lignin cw compound-1003		COC1=CC=CC=C1OC(CO)C(C=2C=CC(=C(C2)OC)O)OC(\\C=C\\C=3C=CC(=C(C3)OC)O)=O	C27H28O9	496.173332476	InChI=1S/C27H28O9/c1-32-21-6-4-5-7-22(21)35-25(16-28)27(18-10-12-20(30)24(15-18)34-3)36-26(31)13-9-17-8-11-19(29)23(14-17)33-2/h4-15,25,27-30H,16H2,1-3H3/b13-9+	GWJLAISZFAGGET-UKTHLTGXSA-N		chebi:24689		formula	C27H28O9
chebi:125084				4-oxanyl-[(1R,5S)-7-(4-pyridin-4-ylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone		C22H25N3O2	C1COCCC1C(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=NC=C5	363.454	ORYBWWOKLKXUFF-WCRBZPEASA-N	InChI=1S/C22H25N3O2/c26-22(18-7-11-27-12-8-18)25-13-19-21(20(14-25)24-19)17-3-1-15(2-4-17)16-5-9-23-10-6-16/h1-6,9-10,18-21,24H,7-8,11-14H2/t19-,20+,21?				lincs	LSM-36546;	;formula	C22H25N3O2
chebi:122030				2-ethoxy-3-pyridinecarboxylic acid (4-methoxycarbonylphenyl)methyl ester		CCOC1=C(C=CC=N1)C(=O)OCC2=CC=C(C=C2)C(=O)OC	PCTVRHUKEDNDHW-UHFFFAOYSA-N	C17H17NO5	315.321	InChI=1S/C17H17NO5/c1-3-22-15-14(5-4-10-18-15)17(20)23-11-12-6-8-13(9-7-12)16(19)21-2/h4-10H,3,11H2,1-2H3		chebi:36054		lincs	LSM-33473;	;formula	C17H17NO5
chebi:118746				N-[(3-fluorophenyl)methyl]-2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C23H23F4N3O4/c24-16-3-1-2-14(10-16)12-28-21(32)11-18-8-9-19(20(13-31)34-18)30-22(33)29-17-6-4-15(5-7-17)23(25,26)27/h1-10,18-20,31H,11-13H2,(H,28,32)(H2,29,30,33)/t18-,19-,20-/m1/s1	C23H23F4N3O4	ORVKPQZRJOTCIB-VAMGGRTRSA-N	C1=CC(=CC(=C1)F)CNC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	481.441				lincs	LSM-30195;	;formula	C23H23F4N3O4
chebi:90811				beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide		[C@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O)CO)O[C@@H]2[C@H]([C@H](O[C@@H]3[C@H]([C@H](O[C@@H]4[C@H](O[C@@H](OC[C@@H]([C@@H](*)O)NC(=O)*)[C@@H]([C@H]4O)O)CO)O[C@@H]([C@@H]3O)CO)O)O[C@H](CO)[C@H]2O[C@@H]5O[C@H]([C@H]([C@H]([C@@H]5O)O)O)C)NC(C)=O	C36H60N2O27R2	beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	952.860	beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		chebi:24121	chebi:23073		formula	C36H60N2O27R2
chebi:81496				Iopodic acid		C12H13I3N2O2	CN(C)\\C=N\\c1c(I)cc(I)c(CCC(O)=O)c1I	597.95720	YQNFBOJPTAXAKV-OMCISZLKSA-N	InChI=1S/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)/b16-6+		chebi:25384		cas	5587-89-3;	;kegg	C18093;	;formula	C12H13I3N2O2
chebi:82509				para-Nitrosodiphenylamine		C12H10N2O	4-Nitroso-N-phenyl-benzenamine	InChI=1S/C12H10N2O/c15-14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H	198.22060	O=Nc1ccc(Nc2ccccc2)cc1	OIJHFHYPXWSVPF-UHFFFAOYSA-N				cas	156-10-5;	;kegg	C19479;	;formula	C12H10N2O
chebi:80811				Curcumenol		C15H22O2	ISFMXVMWEWLJGJ-UHFFFAOYSA-N	234.33400	InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3	CC1CCC2C(C)=CC3(O)OC12CC3=C(C)C				kegg	C16942;	;formula	C15H22O2
chebi:28768		chebi:10624	chebi:25825		p-cymene		134.21816	Cymene	HFPZCAJZSCWRBC-UHFFFAOYSA-N	4-methyl-1-(propan-2-yl)benzene	p-cimene	p-cymol	1-methyl-4-(1-methylethyl)benzene	Para-cymene	CC(C)c1ccc(C)cc1	1-isopropyl-4-methylbenzene	4-Isopropyltoluene	4-cymene	p-methylcumene	p-methylisopropylbenzene	4-Methyl-1-isopropylbenzene	1-methyl-4-(propan-2-yl)benzene	Isopropyltoluene	p-isopropyltoluene	C10H14	p-Cymene	4-Isopropyl-1-methylbenzene	1-methyl-4-isopropylbenzene	InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3				wikipedia	P-cymene;	;um-bbd_compid	c0375;	;kegg	C06575;	;formula	C10H14;	;lipid_maps_instance	LMPR0102090014;	;beilstein	1903377;	;metacyc	CPD-1001;	;knapsack	C00003040;	;pmid	24421258	24023812	11341314	17826989	15508832	19040104;	;cas	99-87-6;	;hmdb	HMDB05805;	;gmelin	305912;	;reaxys	1903377
chebi:122347				N-cyclohexyl-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[oxo(propylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		KRKFLLVHIFIBNR-HRCADAONSA-N	CCCNC(=O)N[C@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NC2CCCCC2	353.457	InChI=1S/C18H31N3O4/c1-2-10-19-18(24)21-15-9-8-14(25-16(15)12-22)11-17(23)20-13-6-4-3-5-7-13/h8-9,13-16,22H,2-7,10-12H2,1H3,(H,20,23)(H2,19,21,24)/t14-,15-,16+/m0/s1	C18H31N3O4				lincs	LSM-33790;	;formula	C18H31N3O4
chebi:35743				pentacarboxylic acid		pentacarboxylic acids		chebi:33575		
chebi:50948				(2S,3S)-2-methylcitric acid		C[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O	(2S,3S)-2-hydroxybutane-1,2,3-tricarboxylic acid	YNOXCRMFGMSKIJ-NFNCENRGSA-N	3-C-carboxy-2,4-dideoxy-4-methyl-D-erythro-pentaric acid	InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7+/m1/s1	C7H10O7	206.15010		chebi:30835		beilstein	2332363;	;formula	C7H10O7
chebi:118394				N-[2-[(2R,5R,6S)-5-[[(3-chloroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-4-oxanecarboxamide		C21H30ClN3O5	C1C[C@H]([C@H](O[C@H]1CCNC(=O)C2CCOCC2)CO)NC(=O)NC3=CC(=CC=C3)Cl	PBAPATWUXUNVNP-GUDVDZBRSA-N	InChI=1S/C21H30ClN3O5/c22-15-2-1-3-16(12-15)24-21(28)25-18-5-4-17(30-19(18)13-26)6-9-23-20(27)14-7-10-29-11-8-14/h1-3,12,14,17-19,26H,4-11,13H2,(H,23,27)(H2,24,25,28)/t17-,18-,19-/m1/s1	439.934				lincs	LSM-29843;	;formula	C21H30ClN3O5
chebi:4388				deltamethrin		Decamethrin	InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1	OWZREIFADZCYQD-NSHGMRRFSA-N	Deltamethrin	C22H19Br2NO3	505.19920	CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1	(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarboxylate		chebi:50351	chebi:18379	chebi:35618		beilstein	6746312;	;kegg	D07785	C10985;	;formula	C22H19Br2NO3;	;cas	52918-63-5;	;pmid	12706396	16310970	16169030	21324359	20839770	15088704	14563173	21771693	12049274	17507155;	;reaxys	6746312
chebi:101618				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(5-pyrimidinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C24H33N5O4/c1-16-11-29(12-19-9-25-15-26-10-19)17(2)14-33-22-8-20(27-18(3)30)6-7-21(22)24(31)28(4)13-23(16)32-5/h6-10,15-17,23H,11-14H2,1-5H3,(H,27,30)/t16-,17-,23-/m1/s1	C24H33N5O4	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3	UHUINQXCHIPGNT-SEPYTNNBSA-N	455.551		chebi:24995		lincs	LSM-12981;	;formula	C24H33N5O4
chebi:9199				sophoranone		InChI=1S/C30H36O4/c1-18(2)7-10-21-15-23(16-22(29(21)33)11-8-19(3)4)28-17-27(32)25-13-14-26(31)24(30(25)34-28)12-9-20(5)6/h7-9,13-16,28,31,33H,10-12,17H2,1-6H3/t28-/m0/s1	CC(C)=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]1CC(=O)c2ccc(O)c(CC=C(C)C)c2O1	(2S)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-1-benzopyran-4-one	IORSRBKNYXPSDO-NDEPHWFRSA-N	460.60440	C30H36O4		chebi:38749		kegg	C08719;	;formula	C30H36O4;	;lipid_maps_instance	LMPK12140034;	;cas	23057-55-8;	;pmid	24345512	12115492	26068519;	;knapsack	C00001005;	;reaxys	1332986
chebi:104549				N-[(5S,6R,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H32FN3O5/c1-16-13-30(26(33)20-8-6-7-9-22(20)27)17(2)15-35-23-12-19(28-18(3)31)10-11-21(23)25(32)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,31)/t16-,17+,24-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F	485.549	C26H32FN3O5	JPQILOCSRFKHEV-XVTZWQNCSA-N		chebi:24995		lincs	LSM-15913;	;formula	C26H32FN3O5
chebi:120362				N-[(2S,3R,6R)-6-[2-[[(2-fluorophenyl)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyrazinecarboxamide		C20H23FN4O4	C1C[C@H]([C@H](O[C@H]1CCNC(=O)C2=CC=CC=C2F)CO)NC(=O)C3=NC=CN=C3	NKWQDAXEZMPWOL-MZMPZRCHSA-N	InChI=1S/C20H23FN4O4/c21-15-4-2-1-3-14(15)19(27)24-8-7-13-5-6-16(18(12-26)29-13)25-20(28)17-11-22-9-10-23-17/h1-4,9-11,13,16,18,26H,5-8,12H2,(H,24,27)(H,25,28)/t13-,16-,18-/m1/s1	402.420				lincs	LSM-31805;	;formula	C20H23FN4O4
chebi:80034				Tubulysin A		C43H65N5O10S	InChI=1S/C43H65N5O10S/c1-10-27(6)38(46-40(53)34-13-11-12-18-47(34)9)42(54)48(24-57-37(51)19-25(2)3)35(26(4)5)22-36(58-29(8)49)41-45-33(23-59-41)39(52)44-31(20-28(7)43(55)56)21-30-14-16-32(50)17-15-30/h14-17,23,25-28,31,34-36,38,50H,10-13,18-22,24H2,1-9H3,(H,44,52)(H,46,53)(H,55,56)/t27-,28-,31+,34+,35+,36+,38-/m0/s1	CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc1ccc(O)cc1)C(C)C	IBEDDHUHZBDXGB-OEJISELMSA-N	844.06900		chebi:33575		kegg	C15702;	;knapsack	C00015653;	;formula	C43H65N5O10S
chebi:16700		chebi:5895	chebi:14438		indican		XVARCVCWNFACQC-RKQHYHRCSA-N	1H-indol-3-yl beta-D-glucopyranoside	Indican	InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1	OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O	C14H17NO6	Indican, plant	295.28792		chebi:22798		cas	487-60-5;	;kegg	C08481;	;knapsack	C00001541;	;formula	C14H17NO6
chebi:20553				5-bromouridine		5-bromo-1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione	5-bromouridine	BrU	InChI=1S/C9H11BrN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1	1-beta-ribofuranosyl-5-bromo-uracil	AGFIRQJZCNVMCW-UAKXSSHOSA-N	C9H11BrN2O6	323.09752	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O		chebi:27242		cas	957-75-5;	;beilstein	33664;	;gmelin	723432;	;formula	C9H11BrN2O6;	;pmid	3950402
chebi:133555				1-octanoyl-3-(beta-D-galactosyl)-sn-glycerol		InChI=1S/C17H32O9/c1-2-3-4-5-6-7-13(20)24-9-11(19)10-25-17-16(23)15(22)14(21)12(8-18)26-17/h11-12,14-19,21-23H,2-10H2,1H3/t11-,12-,14+,15+,16-,17-/m1/s1	380.431	CINUHOXYJZTZDJ-XUGNVDHISA-N	C17H32O9	1-octanoyl-3-(beta-D-galactosyl)-sn-glycerol	O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC[C@@H](COC(CCCCCCC)=O)O)O)O)O)CO		chebi:90769		formula	C17H32O9
chebi:60007				sulfoglycolithocholate(2-)		N-[3alpha-(sulfonatooxy)-5beta-cholan-24-oyl]glycinate	glycolithocholate sulfate	FHXBAFXQVZOILS-OETIFKLTSA-L	InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/p-2/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1	C26H41NO7S	sulfoglycolithocholate	[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC([O-])=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS([O-])(=O)=O	511.67100		chebi:57670	chebi:59696	chebi:132924		formula	C26H41NO7S
chebi:102430				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		InChI=1S/C25H30N2O6/c1-15(16-6-4-3-5-7-16)26-23(29)12-18-11-20-19-10-17(27-24(30)14-31-2)8-9-21(19)33-25(20)22(13-28)32-18/h3-10,15,18,20,22,25,28H,11-14H2,1-2H3,(H,26,29)(H,27,30)/t15-,18+,20+,22+,25-/m1/s1	454.516	ALLGXHRZPBERLG-SQQWRJQYSA-N	C25H30N2O6	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)COC				lincs	LSM-13781;	;formula	C25H30N2O6
chebi:42265				epoxomicin		(2R,3S)-2-[acetyl(methyl)amino]-N-[(2S,3S)-1-{[(2S,3R)-3-hydroxy-1-({(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl}amino)-1-oxobutan-2-yl]amino}-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide	InChI=1S/C28H50N4O7/c1-11-16(5)21(30-27(38)23(17(6)12-2)32(10)19(8)34)25(36)31-22(18(7)33)26(37)29-20(13-15(3)4)24(35)28(9)14-39-28/h15-18,20-23,33H,11-14H2,1-10H3,(H,29,37)(H,30,38)(H,31,36)/t16-,17-,18+,20-,21-,22-,23-,28+/m0/s1	DOGIDQKFVLKMLQ-JTHVHQAWSA-N	CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1	N-acetyl-N-methyl-L-isoleucyl-L-isoleucyl-N-{(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl}-L-threoninamide	554.71920	C28H50N4O7		chebi:47923		cas	134381-21-8;	;wikipedia	Epoxomicin;	;pmid	10468620	12705480	1468981	10843664	25666501;	;formula	C28H50N4O7
chebi:122381				2-[(2R,3S,6S)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide		FRHMAPNXHVZDAK-AYBZRNKSSA-N	417.407	C21H21F2N3O4	C1=CC=C(C=C1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	InChI=1S/C21H21F2N3O4/c22-13-6-8-16(23)18(10-13)26-21(29)25-17-9-7-15(30-19(17)12-27)11-20(28)24-14-4-2-1-3-5-14/h1-10,15,17,19,27H,11-12H2,(H,24,28)(H2,25,26,29)/t15-,17+,19+/m1/s1				lincs	LSM-33824;	;formula	C21H21F2N3O4
chebi:17304		chebi:8239	chebi:26152	chebi:14842		piperitenone		Piperitenone	HKZQJZIFODOLFR-UHFFFAOYSA-N	CC1=CC(=O)C(CC1)=C(C)C	C10H14O	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3	p-mentha-1,4(8)-dien-3-one	150.21756		chebi:26153		cas	491-09-8;	;kegg	C01951;	;formula	C10H14O;	;beilstein	6717316;	;pmid	24211775;	;knapsack	C00010889
chebi:91345				2-(1,3-benzothiazol-2-yl)-2-[2-[2-(3-pyridinyl)ethylamino]-4-pyrimidinyl]acetonitrile		InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)	RCYPVQCPYKNSTG-UHFFFAOYSA-N	C1=CC=C2C(=C1)N=C(S2)C(C#N)C3=NC(=NC=C3)NCCC4=CN=CC=C4	C20H16N6S	372.448				lincs	LSM-1034;	;formula	C20H16N6S
chebi:58562				all-cis-5,8,11,14,17-icosapentaenoate		icosapentaenoate	(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate	all-cis-5,8,11,14,17-icosapentaenoate	all-cis-5,8,11,14,17-eicosapentaenoate	C20H29O2	eicosapentaenoate	InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O	JAZBEHYOTPTENJ-JLNKQSITSA-M	(EPA; 20:5n3)	(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate	301.44310	cis-Delta(5,8,11,14,17)-eicosapentaenoate		chebi:61330		beilstein	9221337;	;formula	C20H29O2
chebi:82980				(2R,4S)-terconazole		CC(C)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3cncn3)(O2)c2ccc(Cl)cc2Cl)cc1	C26H31Cl2N5O3	InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1	BLSQLHNBWJLIBQ-OZXSUGGESA-N	1-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine	532.46200		chebi:82979		lincs	LSM-3923;	;pmid	16217826	19650049	17607804;	;formula	C26H31Cl2N5O3
chebi:88843				PC(22:5(4Z,7Z,10Z,13Z,16Z)/14:0)		PC(22:5/14:0)	GPCho(36:5)	Lecithin	PC(22:5w6/14:0)	GPCho(22:5/14:0)	C44H78NO8P	Phosphatidylcholine(36:5)	C([C@@](COC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(22:5n6/14:0)	1-Osbondoyl-2-myristoyl-sn-glycero-3-phosphocholine	GPCho(22:5w6/14:0)	(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(22:5/14:0)	1-Docosapentaenoyl-2-myristoyl-sn-glycero-3-phosphocholine	InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h14,16,19-20,22-23,25,27,30,32,42H,6-13,15,17-18,21,24,26,28-29,31,33-41H2,1-5H3/b16-14-,20-19-,23-22-,27-25-,32-30-/t42-/m1/s1	Phosphatidylcholine(22:5w6/14:0)	AJLDCHCYUANNSO-WMUBFXSWSA-N	PC(36:5)	PC aa C36:5	Phosphatidylcholine(22:5n6/14:0)	780.067	PC(22:5n6/14:0)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08656;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H78NO8P
chebi:132442				chondrochloren B		InChI=1S/C30H46ClNO8/c1-8-10-11-17(3)26(34)20(6)27(35)18(4)14-25(39-7)19(5)28(40-9-2)29(36)32-23(30(37)38)16-21-12-13-24(33)22(31)15-21/h12-15,17,19-20,23,25-26,28,33-34H,8-11,16H2,1-7H3,(H,32,36)(H,37,38)/b18-14+/t17-,19-,20+,23-,25-,26+,28-/m1/s1	C30H46ClNO8	583.291	C=1(C(=CC(=CC1)C[C@H](C(=O)O)NC([C@H](OCC)[C@@H]([C@H](OC)/C=C(/C([C@@H](C)[C@H]([C@H](C)CCCC)O)=O)\\C)C)=O)Cl)O	MHQCYKYDUNSKHF-CEGGGRRQSA-N				pmid	19171307;	;formula	C30H46ClNO8
chebi:125258				LSM-36728		623.604	CCOC(=O)[C@H]1CC=CC[C@@H](C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC)CO)OC(=O)NC3=CC=C(C=C3)OC)OC1=O)C(=O)OCC	InChI=1S/C29H37NO14/c1-5-39-24(32)18-9-7-8-10-19(25(33)40-6-2)27(35)43-23-22(42-26(18)34)21(20(15-31)41-28(23)38-4)44-29(36)30-16-11-13-17(37-3)14-12-16/h7-8,11-14,18-23,28,31H,5-6,9-10,15H2,1-4H3,(H,30,36)/t18-,19-,20-,21-,22+,23-,28+/m1/s1	NCHNHYZMDUFVHL-MDEMUCNQSA-N	C29H37NO14				lincs	LSM-36728;	;formula	C29H37NO14
chebi:120309				2-[(2S,3S,6R)-3-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-chlorophenyl)methyl]acetamide		C1OC2=C(O1)C=C(C=C2)NC(=O)N[C@H]3C=C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl	InChI=1S/C23H24ClN3O6/c24-15-3-1-14(2-4-15)11-25-22(29)10-17-6-7-18(21(12-28)33-17)27-23(30)26-16-5-8-19-20(9-16)32-13-31-19/h1-9,17-18,21,28H,10-13H2,(H,25,29)(H2,26,27,30)/t17-,18-,21+/m0/s1	C23H24ClN3O6	BPRQWUDNJJKTKY-BBTUJRGHSA-N	473.907				lincs	LSM-31752;	;formula	C23H24ClN3O6
chebi:88989				DG(18:4(6Z,9Z,12Z,15Z)/18:0/0:0)		OIUBNEPDIZNKBB-PLBZCNGRSA-N	Diacylglycerol(36:4)	Diacylglycerol	DAG(36:4)	Diglyceride	O(C[C@](CO)(OC(CCCCCCCCCCCCCCCCC)=O)[H])C(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	DG(36:4)	DG(18:4n3/18:0)	Diacylglycerol(18:4w3/18:0)	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,37,40H,3-4,6,8-10,12,14-16,18,20-22,24,26-36H2,1-2H3/b7-5-,13-11-,19-17-,25-23-/t37-/m0/s1	Diacylglycerol(18:4/18:0)	DG(18:4w3/18:0)	(2S)-3-hydroxy-2-(octadecanoyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate	DAG(18:4n3/18:0)	DAG(18:4/18:0)	DAG(18:4w3/18:0)	1-Stearidonoyl-2-stearoyl-sn-glycerol	616.956	C39H68O5	Diacylglycerol(18:4n3/18:0)	DG(18:4/18:0)		chebi:18035		hmdb	HMDB07332;	;pmid	20671299;	;formula	C39H68O5
chebi:111914				N-[(4S,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		InChI=1S/C29H39N3O4/c1-20-16-32(17-23-10-11-23)21(2)19-36-26-13-12-24(30-28(33)14-22-8-6-5-7-9-22)15-25(26)29(34)31(3)18-27(20)35-4/h5-9,12-13,15,20-21,23,27H,10-11,14,16-19H2,1-4H3,(H,30,33)/t20-,21+,27+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	C29H39N3O4	CVHVMLMNHJNHLJ-BUEREQSYSA-N	493.639		chebi:24995		lincs	LSM-23327;	;formula	C29H39N3O4
chebi:73510				Glu-Thr		L-alpha-glutamyl-L-threonine	248.23310	InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1	C9H16N2O6	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O	JSIQVRIXMINMTA-ZDLURKLDSA-N	E-T	L-Glu-L-Thr	ET		chebi:46761		hmdb	HMDB28829;	;reaxys	7031908;	;formula	C9H16N2O6
chebi:65774				1alpha-acetoxy-2alpha-hydroxy-6beta,9beta,15-tribenzoyloxy-beta-dihydroagarofuran		(3R,5S,5aR,6R,7S,9R,9aS,10R)-6-(acetyloxy)-5a-[(benzoyloxy)methyl]-7-hydroxy-2,2,9-trimethyloctahydro-2H-3,9a-methano-1-benzoxepine-5,10-diyl dibenzoate	1alpha-acetoxy-2alpha-hydroxy-6beta,9beta,15-tribenzoyloxy-beta-dihydroagarofuran	[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@@H](O)C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccccc1	FCQBGPOADKWYEG-MNRUEBDGSA-N	656.71820	InChI=1S/C38H40O10/c1-23-20-29(40)32(45-24(2)39)37(22-44-33(41)25-14-8-5-9-15-25)30(46-34(42)26-16-10-6-11-17-26)21-28-31(38(23,37)48-36(28,3)4)47-35(43)27-18-12-7-13-19-27/h5-19,23,28-32,40H,20-22H2,1-4H3/t23-,28-,29+,30+,31-,32+,37-,38-/m1/s1	C38H40O10		chebi:35681	chebi:36054	chebi:47622		pmid	17315960;	;formula	C38H40O10;	;reaxys	11042045
chebi:92895				3-furanyl-[4-[2-(2-methoxyphenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone		479.531	C28H25N5O3	InChI=1S/C28H25N5O3/c1-35-25-10-6-5-9-22(25)24-17-26-29-23(20-7-3-2-4-8-20)18-27(33(26)30-24)31-12-14-32(15-13-31)28(34)21-11-16-36-19-21/h2-11,16-19H,12-15H2,1H3	SFNWNSAJWDYPJC-UHFFFAOYSA-N	COC1=CC=CC=C1C2=NN3C(=C2)N=C(C=C3N4CCN(CC4)C(=O)C5=COC=C5)C6=CC=CC=C6				lincs	LSM-3137;	;formula	C28H25N5O3
chebi:90993				MgADP(1-)		SVSKFMJQWMZCRD-MCDZGGTQSA-K	magnesium 5'-O-[(phosphonatooxy)phosphinato]adenosine	448.483	InChI=1S/C10H15N5O10P2.Mg/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);/q;+2/p-3/t4-,6-,7-,10-;/m1./s1	[Mg+2].NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)([O-])[O-])[O-])[C@@H](O)[C@H]3O	C10H12MgN5O10P2				formula	C10H12MgN5O10P2
chebi:79337				1,2-diacyl-3-(3-O-sulfo-beta-D-galactosyl)glycerol		388.30200	OC[C@H]1O[C@@H](OCC(COC([*])=O)OC([*])=O)[C@H](O)[C@@H](OS(O)(=O)=O)[C@H]1O	C11H16O13SR2				formula	C11H16O13SR2
chebi:50560				diuranium		[U]#[U]	diuranium(U--U)	476.05780	InChI=1S/2U	VANPZBANAIIRJW-UHFFFAOYSA-N	U2				gmelin	396577;	;formula	U2
chebi:92213				[4-(diphenylmethyl)-1-piperazinyl]-(5-methyl-4-nitro-3-isoxazolyl)methanone		LIQBVUZFMCEFNE-UHFFFAOYSA-N	CC1=C(C(=NO1)C(=O)N2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)[N+](=O)[O-]	406.435	InChI=1S/C22H22N4O4/c1-16-20(26(28)29)19(23-30-16)22(27)25-14-12-24(13-15-25)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,21H,12-15H2,1H3	C22H22N4O4				lincs	LSM-2256;	;formula	C22H22N4O4
chebi:121097				2-(4-chlorophenyl)-N'-(2-pyrrolylidenemethyl)-4-quinolinecarbohydrazide		InChI=1S/C21H15ClN4O/c22-15-9-7-14(8-10-15)20-12-18(17-5-1-2-6-19(17)25-20)21(27)26-24-13-16-4-3-11-23-16/h1-13,24H,(H,26,27)	C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=C(C=C3)Cl)C(=O)NNC=C4C=CC=N4	C21H15ClN4O	AJPXXLBKPCWSKD-UHFFFAOYSA-N	374.824				lincs	LSM-32540;	;formula	C21H15ClN4O
chebi:113129				2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-methylacetamide		JOHLXSYQNOBEBL-UHFFFAOYSA-N	CC1(CC2=CC=CC=C2C(=CC(=O)NC)N1)C	InChI=1S/C14H18N2O/c1-14(2)9-10-6-4-5-7-11(10)12(16-14)8-13(17)15-3/h4-8,16H,9H2,1-3H3,(H,15,17)	230.306	C14H18N2O				lincs	LSM-24539;	;formula	C14H18N2O
chebi:119367				LSM-30816		593.711	VCVIZFGCRJKFPD-DKGMKSHISA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)C5=CC=CC=C5N2C)[C@H](C)CO	C32H36FN3O5S	InChI=1S/C32H36FN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(27-11-7-8-12-28(27)35(31)4)26-10-6-5-9-23(26)20-41-29(21)18-34(3)42(39,40)25-15-13-24(33)14-16-25/h5-16,21-22,29,37H,17-20H2,1-4H3/t21-,22+,29+/m0/s1		chebi:46867		lincs	LSM-30816;	;formula	C32H36FN3O5S
chebi:72193				phosphatidylserine O-36:3(1-)		PS O-36:3	771.0358	PS(O-36:3)	phosphatidylserine(O-36:3)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	C42H77NO9P		chebi:68490		formula	C42H77NO9P
chebi:60925				glucose 6-monomycolate (C46)		PZSVACHAYJGFOD-GKVQJMFESA-N	D-glucose 6-monomycolate	855.36150	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O	6-O-(3-hydroxy-2-tetradecyldotriacontanoyl)-D-glucopyranose	InChI=1S/C52H102O8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-46(53)45(42-40-38-36-34-32-16-14-12-10-8-6-4-2)51(57)59-44-47-48(54)49(55)50(56)52(58)60-47/h45-50,52-56,58H,3-44H2,1-2H3/t45?,46?,47-,48-,49+,50-,52?/m1/s1	C52H102O8	glucose 6-monomycolate	GMM (C46)				pmid	20519644;	;formula	C52H102O8
chebi:80950				Fistularin 1		775.03300	COC1=C(Br)C(O)C2(CC(=NO2)C(=O)NCC(O)COc2c(Br)cc(cc2Br)C2CNC(=O)O2)C=C1Br	WZKUTASMIUOUPM-UHFFFAOYSA-N	InChI=1S/C22H21Br4N3O8/c1-34-18-13(25)4-22(19(31)16(18)26)5-14(29-37-22)20(32)27-6-10(30)8-35-17-11(23)2-9(3-12(17)24)15-7-28-21(33)36-15/h2-4,10,15,19,30-31H,5-8H2,1H3,(H,27,32)(H,28,33)	C22H21Br4N3O8		chebi:35618		cas	73622-20-5;	;kegg	C17160;	;formula	C22H21Br4N3O8
chebi:124667				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1-methyl-4-imidazolesulfonamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	610.554	DQJASTCPTZTXMM-XFAGBWLFSA-N	C27H33Cl2N5O5S	InChI=1S/C27H33Cl2N5O5S/c1-17-11-34(18(2)15-35)27(36)20-6-5-7-23(31-40(37,38)25-14-33(4)16-30-25)26(20)39-24(17)13-32(3)12-19-8-9-21(28)22(29)10-19/h5-10,14,16-18,24,31,35H,11-13,15H2,1-4H3/t17-,18-,24-/m0/s1		chebi:35358		lincs	LSM-36109;	;formula	C27H33Cl2N5O5S
chebi:88080				(5Z)-3-oxotetradecenoyl-CoA		(5Z)-3-ketotetradecenoyl-CoA	InChI=1S/C35H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h11-12,21-22,24,28-30,34,46-47H,4-10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b12-11-/t24-,28-,29-,30+,34-/m1/s1	989.860	S(C(=O)CC(C/C=C\\CCCCCCCC)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O	(5Z)-3-ketotetradecenoyl-coenzyme A	C35H58N7O18P3S	KADPWMJVUVWQNK-STFCKWFXSA-N	(5Z)-3-oxotetradecenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(5Z)-3-oxotetradec-5-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}		chebi:15489	chebi:51006	chebi:33184		formula	C35H58N7O18P3S
chebi:98433				N-[(2S,3R,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-piperidin-1-ylpropanamide		InChI=1S/C28H43N3O4/c32-21-26-25(29-27(33)13-16-30-14-5-2-6-15-30)10-9-24(35-26)20-28(34)31-17-11-23(12-18-31)19-22-7-3-1-4-8-22/h1,3-4,7-8,23-26,32H,2,5-6,9-21H2,(H,29,33)/t24-,25+,26+/m0/s1	C28H43N3O4	HBACCIGQRKGJSE-JIMJEQGWSA-N	485.660	C1CCN(CC1)CCC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4				lincs	LSM-9812;	;formula	C28H43N3O4
chebi:9213				Spathelia bischromene		Spathelia bischromene	C20H20O4	InChI=1S/C20H20O4/c1-11-10-14(21)15-17(22-11)12-6-8-19(2,3)23-16(12)13-7-9-20(4,5)24-18(13)15/h6-10H,1-5H3	Cc1cc(=O)c2c3OC(C)(C)C=Cc3c3OC(C)(C)C=Cc3c2o1	324.371	CUFLINMPEWUGEH-UHFFFAOYSA-N	2,2,6,6,10-Pentamethyl-2H,6H,12H-benzo[1,2-b:3,4-b':5,6-b'']tripyran-12-one				cas	34411-93-3;	;kegg	C09048;	;knapsack	C00002446;	;formula	C20H20O4
chebi:2622				amarogentin		[H][C@@]12CCOC(=O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)c1c(O)cc(O)cc1-c1cccc(O)c1)[C@@H]2C=C	DBOVHQOUSDWAPQ-WTONXPSSSA-N	C29H30O13	(4aR)-5t-ethenyl-6c-[O(2)-(3,5,3'-trihydroxybiphenyl-2-ylcarbonyl)-beta-D-glucopyranosyloxy]-4,4ar,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one	(4aS,5R,6S)-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl- 2-O-[(3,3',5-trihydroxybiphenyl-2-yl)carbonyl]-beta-D-glucopyranoside	586.54070	Amarogentin	InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1	sweroside-2'-(3'',5'',3'''-trihydroxydiphenyl)-2''-carboxylic acid ester				wikipedia	Amarogentin;	;beilstein	74677;	;kegg	C09767;	;formula	C29H30O13;	;cas	21018-84-8;	;reaxys	74677;	;knapsack	C00003070;	;pmid	8720386
chebi:109940				1-[[(2R,3R)-8-(2-cyclohexylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO	InChI=1S/C30H38N4O4/c1-21-18-34(22(2)20-35)29(36)26-16-24(15-14-23-10-6-4-7-11-23)17-31-28(26)38-27(21)19-33(3)30(37)32-25-12-8-5-9-13-25/h5,8-9,12-13,16-17,21-23,27,35H,4,6-7,10-11,18-20H2,1-3H3,(H,32,37)/t21-,22-,27+/m1/s1	RGYLHRJGNKTVCX-LOYIFYEOSA-N	C30H38N4O4	518.648				lincs	LSM-21367;	;formula	C30H38N4O4
chebi:59261				(S)-bethanechol		(S)-carbamoyl-beta-methylcholine	161.22210	(2S)-2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium	InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m0/s1	NZUPCNDJBJXXRF-LURJTMIESA-O	C[C@@H](C[N+](C)(C)C)OC(N)=O	C7H17N2O2		chebi:3084		beilstein	6890834;	;drugbank	DB01019;	;formula	C7H17N2O2
chebi:49094				tagatose 6-phosphate		tagatose 6-(dihydrogen phosphate)	6-O-phosphonotagatose	6-O-phosphono-lyxo-hex-2-ulose	lyxo-hex-2-ulose 6-(dihydrogen phosphate)	C6H13O9P				pmid	230175	23524682;	;formula	C6H13O9P
chebi:122882				N-[(1S,3S,4aR,9aS)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C27H31ClN2O6	InChI=1S/C27H31ClN2O6/c28-18-3-1-16(2-4-18)14-29-25(32)13-20-12-22-21-11-19(30-27(33)17-7-9-34-10-8-17)5-6-23(21)36-26(22)24(15-31)35-20/h1-6,11,17,20,22,24,26,31H,7-10,12-15H2,(H,29,32)(H,30,33)/t20-,22+,24-,26-/m0/s1	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	514.999	OKSBXXIUCLCGOM-YXOQKGKWSA-N				lincs	LSM-34325;	;formula	C27H31ClN2O6
chebi:51030				nedocromil calcium		C19H15CaNO7	calcium 9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylate	FGUNXXYEYHFDNX-UHFFFAOYSA-L	InChI=1S/C19H17NO7.Ca/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11;/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26);/q;+2/p-2	C19H15NO7.Ca	[Ca++].CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C([O-])=O)C([O-])=O	409.40294	4H-Pyrano(3,2-g)quinoline-2,8-dicarboxylic acid, 9-ethyl-6,9-dihydro-4,6-dioxo-10-propyl-, calcium salt (1:1)				cas	101626-68-0;	;drugbank	DB00716;	;kegg	D05130;	;formula	C19H15CaNO7	C19H15NO7.Ca
chebi:115287				N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		InChI=1S/C21H33N3O6S/c1-7-31(27,28)22-17-8-9-19-18(10-17)21(26)23(5)12-20(29-6)14(2)11-24(16(4)25)15(3)13-30-19/h8-10,14-15,20,22H,7,11-13H2,1-6H3/t14-,15+,20+/m1/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C	IQGWQEXQBGDRAI-SIFCLUCFSA-N	C21H33N3O6S	455.570		chebi:24995		lincs	LSM-26744;	;formula	C21H33N3O6S
chebi:49050		chebi:27224	chebi:9891		ureidoglycolic acid		Ureidoglycolate	InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)	NC(=O)NC(O)C(O)=O	(carbamoylamino)(hydroxy)acetic acid	NWZYYCVIOKVTII-UHFFFAOYSA-N	134.09082	C3H6N2O4		chebi:49052		kegg	C05241;	;formula	134.09082	C3H6N2O4
chebi:77414		chebi:78431		dotriacontan-1-ol		466.86580	C32H66O	InChI=1S/C32H66O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33/h33H,2-32H2,1H3	dotriacontyl alcohol	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	dotriacontanol	QOEHNLSDMADWEF-UHFFFAOYSA-N	1-dotriacontanol		chebi:77396		agr	IND44182864;	;formula	C32H66O;	;lipid_maps_instance	LMFA05000458;	;cas	6624-79-9;	;reaxys	1795623;	;pmid	22654223	12135162
chebi:89172				PC(20:3(8Z,11Z,14Z)/14:1(9Z))		1-Homo-g-linolenoyl-2-myristoleoyl-sn-glycero-3-phosphocholine	PC(34:4)	Lecithin	GPCho(20:3/14:1)	754.030	GPCho(34:4)	PC aa C34:4	Phosphatidylcholine(20:3n6/14:1n5)	1-Homo-gamma-linolenoyl-2-myristoleoyl-sn-glycero-3-phosphocholine	GPCho(20:3n6/14:1n5)	Phosphatidylcholine(20:3/14:1)	C42H76NO8P	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(20:3w6/14:1w5)	(2-{[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(34:4)	InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h13-16,19-20,22-23,40H,6-12,17-18,21,24-39H2,1-5H3/b15-13-,16-14-,20-19-,23-22-/t40-/m1/s1	Phosphatidylcholine(20:3w6/14:1w5)	UGOXZVQDVQJYIN-PCBJBAEXSA-N	GPCho(20:3w6/14:1w5)	PC(20:3/14:1)	PC(20:3n6/14:1n5)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08395;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H76NO8P;	;pmid	24023812
chebi:102810				LSM-14156		COCC(=O)N1[C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@H]1[C@H]([C@@H]2CO)C(=O)NCC5=CC=CC=N5	C27H28N4O5	YNLXOCAZEKAELA-KAKDDGLXSA-N	InChI=1S/C27H28N4O5/c1-36-16-23(33)31-22-14-30-21(11-10-19(27(30)35)17-7-3-2-4-8-17)25(31)24(20(22)15-32)26(34)29-13-18-9-5-6-12-28-18/h2-12,20,22,24-25,32H,13-16H2,1H3,(H,29,34)/t20-,22-,24+,25+/m1/s1	488.536				lincs	LSM-14156;	;formula	C27H28N4O5
chebi:88429				Methylcyclopentane		methylcyclopentane	InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3	84.160	GDOPTJXRTPNYNR-UHFFFAOYSA-N	Methylpentamethylene	Methylcyclopentane [UN2298] [Flammable liquid]	Methyl-Cyclopentane	C6H12	CC1CCCC1	Methyl cyclopentane				cas	96-37-7;	;hmdb	HMDB31542;	;pmid	15081979	19743389	15826190	16045361	21329330	22829453	17898511	24421258	18492346	17228898	12447891	21775152	15474966	17993253	22542255	22578783	12529129	19334733;	;formula	C6H12
chebi:1845				4-hydroxy-3-polyprenylbenzoic acid		(C5H8)nC7H6O3	0.0		chebi:25389		kegg	C05848;	;metacyc	4-Hydroxy-3-polyprenylbenzoates;	;formula	(C5H8)nC7H6O3
chebi:90165				N-hexanoylphytosphingosine 1-phosphate		495.631	InChI=1S/C24H50NO7P/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-22(26)24(28)21(20-32-33(29,30)31)25-23(27)19-16-6-4-2/h21-22,24,26,28H,3-20H2,1-2H3,(H,25,27)(H2,29,30,31)/t21-,22+,24-/m0/s1	C24H50NO7P	CerP(t18:0/6:0)	UDPBJAJIZZTTJS-ZDXQCDESSA-N	(2S,3S,4R)-2-(hexanoylamino)-3,4-dihydroxyoctadecyl dihydrogen phosphate	C(CCCCCCCCCC)CCC[C@H]([C@@H](O)[C@@H](NC(CCCCC)=O)COP(O)(=O)O)O	N-hexanoyl-4-hydroxysphinganine 1-phosphate		chebi:13956		formula	C24H50NO7P
chebi:70520				Meliasenin L, (rel)-		C30H48O4	[H][C@]12CC[C@@]3(C)[C@]([H])([C@H](C)CCC(OO)C(C)=C)[C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C	GMYOLHJETWNFPY-UUKLBSCWSA-N	472.69970	InChI=1S/C30H48O4/c1-18(2)23(34-33)11-9-19(3)26-22(31)17-30(8)21-10-12-24-27(4,5)25(32)14-15-28(24,6)20(21)13-16-29(26,30)7/h10,19-20,22-24,26,31,33H,1,9,11-17H2,2-8H3/t19-,20+,22+,23?,24+,26-,28-,29+,30-/m1/s1	rel-(20R,24RS)-hydroperoxyeupha-7,25-dien-16beta-ol-3-one				pmid	20961091;	;formula	C30H48O4
chebi:113682				N-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	C29H45N3O5	515.686	InChI=1S/C29H45N3O5/c1-20-16-32(21(2)19-33)29(35)24-10-7-11-25(30-28(34)23-12-14-36-15-13-23)27(24)37-26(20)18-31(3)17-22-8-5-4-6-9-22/h7,10-11,20-23,26,33H,4-6,8-9,12-19H2,1-3H3,(H,30,34)/t20-,21-,26+/m1/s1	QPEXUVZRKHXLPB-YPCDYVTLSA-N				lincs	LSM-25114;	;formula	C29H45N3O5
chebi:31437				Crinine		C16H17NO3	Crinine	RPAORVSEYNOMBR-IUIKQTSFSA-N	InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/t11-,15+,16+/m0/s1	O[C@@H]1C[C@H]2N3CC[C@]2(C=C1)c1cc2OCOc2cc1C3	271.312				kegg	C12162;	;knapsack	C00024384;	;formula	C16H17NO3
chebi:68850				azilsartan		C25H20N4O5	TAK 536	KGSXMPPBFPAXLY-UHFFFAOYSA-N	CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[nH]1	456.45010	InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32)	TAK-536	2-ethoxy-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid	azilsartan		chebi:35618	chebi:35688		wikipedia	Azilsartan;	;kegg	D08864;	;formula	C25H20N4O5;	;cas	147403-03-0;	;patent	US2005187269	EP1787647	WO2012107814;	;pmid	21749604	22399858	23034464	22975662	22728984	21983318	22365278	22661897	22745562	23012812	21986624	23051655	22278628;	;reaxys	7673311
chebi:105275				2-(2,4-dioxo-3-phenyl-5-thiazolidinyl)-N-phenylacetamide		C17H14N2O3S	ZFFWPWYTIOOOAS-UHFFFAOYSA-N	326.371	InChI=1S/C17H14N2O3S/c20-15(18-12-7-3-1-4-8-12)11-14-16(21)19(17(22)23-14)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,18,20)	C1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=O)S2)C3=CC=CC=C3		chebi:13248		lincs	LSM-16638;	;formula	C17H14N2O3S
chebi:58478				2-formamido-N(1)-(5-O-phosphonato-D-ribosyl)acetamidine		312.19380	N-(2-formamido-1-iminioethyl)-5-O-phosphonato-D-ribofuranosylamine	O[C@H]1[C@@H](O)C(NC(=[NH2+])CNC=O)O[C@@H]1COP([O-])([O-])=O	PMCOGCVKOAOZQM-ZRTZXPPTSA-M	1-deoxy-1-[2-(formamido)acetimidamido]-D-ribofuranose 5-phosphate	C8H15N3O8P	InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/p-1/t4-,6-,7-,8?/m1/s1				formula	C8H15N3O8P
chebi:75796				kaempferol 3-O-beta-D-allopyranoside		448.37690	C21H20O11	OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@@H]1O	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-allopyranoside	asiaticalin	InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17-,18-,21+/m1/s1	JPUKWEQWGBDDQB-IDRAQACASA-N				reaxys	1359974;	;formula	C21H20O11
chebi:101908				2-[(2R,4aR,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(4-morpholinyl)propyl]acetamide		C29H38N4O6S	CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)NCCCN5CCOCC5	570.702	CJRLOTNMWBMMLN-QQSVUBKYSA-N	InChI=1S/C29H38N4O6S/c1-32-24-7-6-21(17-27(34)30-9-3-10-33-11-13-37-14-12-33)39-26(24)19-38-25-8-5-20(16-23(25)29(32)36)31-28(35)18-22-4-2-15-40-22/h2,4-5,8,15-16,21,24,26H,3,6-7,9-14,17-19H2,1H3,(H,30,34)(H,31,35)/t21-,24-,26+/m1/s1				lincs	LSM-13269;	;formula	C29H38N4O6S
chebi:120297				2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide		C1=CC=NC(=C1)CC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCCC3=CC=NC=C3	410.467	InChI=1S/C22H26N4O4/c27-15-20-19(26-22(29)13-17-3-1-2-9-24-17)5-4-18(30-20)14-21(28)25-12-8-16-6-10-23-11-7-16/h1-7,9-11,18-20,27H,8,12-15H2,(H,25,28)(H,26,29)/t18-,19+,20-/m0/s1	C22H26N4O4	OPJMBNVAUHUOES-ZCNNSNEGSA-N				lincs	LSM-31740;	;formula	C22H26N4O4
chebi:81262				Haemulcholate		C[C@H]([C@@H](O)CC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	IPSHXEXQGICLQN-KLRYQPFDSA-N	3alpha,7alpha,22-Trihydroxy-5beta-cholan-24-oic acid	InChI=1S/C24H40O5/c1-13(19(26)12-21(28)29)16-4-5-17-22-18(7-9-24(16,17)3)23(2)8-6-15(25)10-14(23)11-20(22)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18-,19-,20+,22-,23-,24+/m0/s1	C24H40O5	Hemulcholic acid	408.57140		chebi:3098		cas	14959-83-2;	;kegg	C17668;	;formula	C24H40O5
chebi:108271				2-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitrophenol		CN1CCCN(CC1)CC2=CC(=C(C(=C2)OC)O)[N+](=O)[O-]	295.335	C14H21N3O4	ULYUWBYPEDDMBQ-UHFFFAOYSA-N	InChI=1S/C14H21N3O4/c1-15-4-3-5-16(7-6-15)10-11-8-12(17(19)20)14(18)13(9-11)21-2/h8-9,18H,3-7,10H2,1-2H3		chebi:35618		lincs	LSM-19648;	;formula	C14H21N3O4
chebi:122762				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3=CC=CC=N3)C)OC)C	C27H38N4O4	OXTPNGYEOOIGNP-ZYLNGJIFSA-N	482.616	InChI=1S/C27H38N4O4/c1-6-9-26(32)29-21-11-12-23-24(14-21)35-18-20(3)31(16-22-10-7-8-13-28-22)15-19(2)25(34-5)17-30(4)27(23)33/h7-8,10-14,19-20,25H,6,9,15-18H2,1-5H3,(H,29,32)/t19-,20-,25+/m0/s1		chebi:24995		lincs	LSM-34205;	;formula	C27H38N4O4
chebi:128915				N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-[4-(3-pyridinyl)phenyl]-2-azetidinyl]methyl]-N-(2-methoxyethyl)acetamide		InChI=1S/C21H27N3O3/c1-15(26)24(10-11-27-2)13-19-21(20(14-25)23-19)17-7-5-16(6-8-17)18-4-3-9-22-12-18/h3-9,12,19-21,23,25H,10-11,13-14H2,1-2H3/t19-,20-,21-/m0/s1	C21H27N3O3	WFLPYTPJTVSCLB-ACRUOGEOSA-N	CC(=O)N(CCOC)C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CN=CC=C3	369.458				lincs	LSM-40467;	;formula	C21H27N3O3
chebi:108959				(3-bromo-4-methoxyphenyl)-(4-methyl-1-piperazinyl)methanethione		CN1CCN(CC1)C(=S)C2=CC(=C(C=C2)OC)Br	329.257	ZTDROPBNMRZUIS-UHFFFAOYSA-N	C13H17BrN2OS	InChI=1S/C13H17BrN2OS/c1-15-5-7-16(8-6-15)13(18)10-3-4-12(17-2)11(14)9-10/h3-4,9H,5-8H2,1-2H3		chebi:51683		lincs	LSM-20357;	;formula	C13H17BrN2OS
chebi:4816				Eremantholide A		Eremantholide	LOILTCBRRAVDAF-ZMIPQNLBSA-N	Eremantholide A	CC(C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)\\C(C)=C/[C@H]3OC(=O)[C@@]1(C)[C@H]23	348.391	InChI=1S/C19H24O6/c1-9(2)19(22)18(5)15-12(23-16(18)21)6-10(3)11-7-14(20)17(4,24-11)8-13(15)25-19/h6-7,9,12-13,15,22H,8H2,1-5H3/b10-6-/t12-,13+,15+,17-,18-,19-/m1/s1	C19H24O6				cas	58030-93-6;	;kegg	C09407;	;knapsack	C00003257;	;formula	C19H24O6
chebi:21217				L-alaninamide		C3H8N2O	InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)/t2-/m0/s1	alaninamide	C[C@H](N)C(N)=O	L-alaninamide	HQMLIDZJXVVKCW-REOHCLBHSA-N	88.10840	Alanine amide		chebi:22475		cas	7324-05-2;	;metacyc	CPD-11636;	;formula	C3H8N2O;	;reaxys	1720240
chebi:127228				LSM-38788		OISGRMDYSXSLAB-NLCWTHGUSA-N	415.484	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-20-19(28-4)8-6-16(30-20)9-10-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16-,19+,20+/m1/s1	C[C@@H]1C(=O)N(C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	C22H29N3O5		chebi:24995		lincs	LSM-38788;	;formula	C22H29N3O5
chebi:31894				Nandrolone furylpropionate		C25H32O4	Nandrolone furylpropionate				cas	7642-64-0;	;kegg	D01737;	;formula	C25H32O4
chebi:29149				periodic acid		KHIWWQKSHDUIBK-UHFFFAOYSA-N	Ueberiodsaeure	Periodsaeure	hydroxy-lambda(7)-iodanetrione	InChI=1S/HIO4/c2-1(3,4)5/h(H,2,3,4,5)	periodic acid	hydrogen tetraoxoiodate	[IO3(OH)]	HIO4	[H]OI(=O)(=O)=O	tetraoxoiodic acid	HOIO3	191.91001	hydroxidotrioxidoiodine				cas	13444-71-8;	;gmelin	25967;	;formula	HIO4
chebi:83517				iooxitalamic acid		C12H11I3N2O5	3-(acetylamino)-5-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodobenzoic acid	OLAOYPRJVHUHCF-UHFFFAOYSA-N	643.93960	acido ioxitalamico	5-acetamido-2,4,6-triiodo-N-(2-hydroxyethyl)-isophthalamic acid	acidum ioxitalamicum	acide ioxitalamique	ioxitalamic acid	CC(=O)Nc1c(I)c(C(O)=O)c(I)c(C(=O)NCCO)c1I	InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)		chebi:22723	chebi:22160	chebi:35735		wikipedia	Ioxitalamic_acid;	;kegg	D07418;	;formula	C12H11I3N2O5;	;cas	28179-44-4;	;pmid	4052146	3320896	4645232;	;reaxys	2903918
chebi:128884				(6R,7R,8S)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C22H28N2O3/c1-4-20(26)23-12-18-22(19(14-25)24(18)21(27)13-23)17-10-8-16(9-11-17)7-5-6-15(2)3/h8-11,15,18-19,22,25H,4,6,12-14H2,1-3H3/t18-,19+,22+/m0/s1	JEIGSWUEAJXIOX-NNMXDRDESA-N	C22H28N2O3	CCC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C	368.470				lincs	LSM-40436;	;formula	C22H28N2O3
chebi:76615				3,18-dihydroxystearate		beta,omega-dihydroxystearate	InChI=1S/C18H36O4/c19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17(20)16-18(21)22/h17,19-20H,1-16H2,(H,21,22)/p-1	315.46810	3,18-dihydroxyoctadecanoate	beta,omega-dihydroxyoctadecanoate	C18H35O4	WDMZPXGZMRNVCD-UHFFFAOYSA-M	OCCCCCCCCCCCCCCCC(O)CC([O-])=O	3,18-OH-C18:0(1-)		chebi:76307	chebi:57560		formula	C18H35O4
chebi:105891				2-[[butoxy(oxo)methyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester		297.372	InChI=1S/C14H19NO4S/c1-3-4-8-19-14(17)15-12-11(13(16)18-2)9-6-5-7-10(9)20-12/h3-8H2,1-2H3,(H,15,17)	C14H19NO4S	CCCCOC(=O)NC1=C(C2=C(S1)CCC2)C(=O)OC	CAVOCRZWSBMIPC-UHFFFAOYSA-N		chebi:48436		lincs	LSM-17252;	;formula	C14H19NO4S
chebi:103776				3-(3-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		C27H33FN4O4	QSIOMQGNLKPVMQ-GLDPYIMESA-N	496.575	InChI=1S/C27H33FN4O4/c1-5-6-7-9-20-12-23-25(29-14-20)36-24(18(2)15-32(26(23)34)19(3)17-33)16-31(4)27(35)30-22-11-8-10-21(28)13-22/h8,10-14,18-19,24,33H,5-6,15-17H2,1-4H3,(H,30,35)/t18-,19+,24-/m0/s1	CCCC#CC1=CC2=C(N=C1)O[C@H]([C@H](CN(C2=O)[C@H](C)CO)C)CN(C)C(=O)NC3=CC(=CC=C3)F				lincs	LSM-15120;	;formula	C27H33FN4O4
chebi:113327				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		DXNYPMFBKGSJNE-JBYIUTFZSA-N	InChI=1S/C24H34F3N5O3/c1-17-12-31(18(2)15-33)23(34)8-5-9-32-21(11-28-29-32)16-35-22(17)14-30(3)13-19-6-4-7-20(10-19)24(25,26)27/h4,6-7,10-11,17-18,22,33H,5,8-9,12-16H2,1-3H3/t17-,18-,22-/m1/s1	C24H34F3N5O3	497.555	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)[C@H](C)CO		chebi:24995		lincs	LSM-24738;	;formula	C24H34F3N5O3
chebi:41847				1,2-dioctadecanoyl-sn-glycerol		1,2-distearoyl-sn-glycerol	1,2-dioctadecanoyl-sn-glycerol	(S)-(-)-1,2-distearoyl-sn-glycerol	(2S)-3-hydroxypropane-1,2-diyl dioctadecanoate	1,2-di-O-stearoyl-sn-glycerol	UHUSDOQQWJGJQS-QNGWXLTQSA-N	(-)-(S)-Glycerin-1,2-distearat	(2S)-1,2-bis-O-stearylglycerol	(S)-1,2-distearoylglycerol	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC	(S)-2,3-bis-stearoyloxy-propan-1-ol	(2S)-3-hydroxypropane-1,2-diyl distearoate	DG(18:0/18:0/0:0)	C39H76O5	InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m0/s1	625.01770	diacyl glycerol	(S)-1,2-dioctadecanoylglycerol		chebi:86987	chebi:17815		pdbechem	DGA;	;hmdb	HMDB07158;	;formula	C39H76O5;	;lipid_maps_instance	LMGL02010037;	;pmid	1694860;	;reaxys	1730306
chebi:114990				LSM-26452		InChI=1S/C23H26N2O5/c1-5-13-29-17-8-6-7-16(14-17)20-19(21(26)18-10-9-15(2)30-18)22(27)23(28)25(20)12-11-24(3)4/h5-10,14,19-20H,1,11-13H2,2-4H3	C23H26N2O5	410.464	MPEUEANVNUIUKW-UHFFFAOYSA-N	CC1=CC=C(O1)C(=O)C2C(N(C(=O)C2=O)CCN(C)C)C3=CC(=CC=C3)OCC=C				lincs	LSM-26452;	;formula	C23H26N2O5
chebi:96543				N-[[(2R,3S)-8-[4-[dimethylamino(oxo)methyl]phenyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-pyridinecarboxamide		545.631	C30H35N5O5	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C(=O)N(C)C)O[C@H]1CN(C)C(=O)C4=CC=NC=C4)[C@@H](C)CO	InChI=1S/C30H35N5O5/c1-19-16-35(20(2)18-36)30(39)25-14-24(21-6-8-22(9-7-21)28(37)33(3)4)15-32-27(25)40-26(19)17-34(5)29(38)23-10-12-31-13-11-23/h6-15,19-20,26,36H,16-18H2,1-5H3/t19-,20-,26-/m0/s1	XRFBPINVKMLPSW-DYLHXGEVSA-N				lincs	LSM-7922;	;formula	C30H35N5O5
chebi:99599				1-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C24H37F3N4O4/c1-6-10-28-23(33)29-18-7-8-19-20(12-18)35-15-17(3)31(11-9-24(25,26)27)13-16(2)21(34-5)14-30(4)22(19)32/h7-8,12,16-17,21H,6,9-11,13-15H2,1-5H3,(H2,28,29,33)/t16-,17+,21+/m1/s1	VNTQRTFIXZLISU-WWMYMODYSA-N	502.571	C24H37F3N4O4	CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CCC(F)(F)F)C)OC)C		chebi:24995		lincs	LSM-10978;	;formula	C24H37F3N4O4
chebi:53616				4,4'-diaminoazobenzene		4,4'-azobis(benzenamine)	p'-Amino-p-aminoazobenzene	C12H12N4	4,4'-diazenediylbisaniline	p-Diaminoazobenzene	Nc1ccc(cc1)\\N=N\\c1ccc(N)cc1	KQIKKETXZQDHGE-FOCLMDBBSA-N	212.25050	4,4'-Azobisbenzenamine	4,4'-Azodianiline	p-Azoaniline	4,4'-(E)-diazene-1,2-diyldianiline	InChI=1S/C12H12N4/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H,13-14H2/b16-15+		chebi:50471		beilstein	745553;	;cas	538-41-0;	;pmid	90352	18543376	16408092;	;formula	C12H12N4;	;reaxys	745553
chebi:48216				kinamycin E		C20H16N2O8	FRKARNRSYLXVBE-MTQWCTHYSA-N	InChI=1S/C20H16N2O8/c1-6(23)30-19-13-11(17(27)18(28)20(19,2)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,17-19,24,27-29H,1-2H3/t17-,18+,19+,20+/m0/s1	CC(=O)O[C@@H]1c2c([C@H](O)[C@@H](O)[C@@]1(C)O)c1c(c(=O)c3c(O)cccc3c1=O)c2=[N+]=[N-]	(1R,2R,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-2,3,4,5,10,11-hexahydro-1H-benzo[b]fluoren-1-yl acetate	412.34960				cas	120796-26-1;	;formula	C20H16N2O8
chebi:106736				1-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		568.749	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C	MWWGHCHVGSQFNB-RPQPUBLWSA-N	InChI=1S/C32H48N4O5/c1-6-17-35(5)21-30-23(2)20-36(24(3)22-37)31(38)28-19-27(34-32(39)33-26-13-8-7-9-14-26)15-16-29(28)41-25(4)12-10-11-18-40-30/h7-9,13-16,19,23-25,30,37H,6,10-12,17-18,20-22H2,1-5H3,(H2,33,34,39)/t23-,24+,25+,30-/m0/s1	C32H48N4O5		chebi:24995		lincs	LSM-18092;	;formula	C32H48N4O5
chebi:53214				isophorone diisocyanate		3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate	C12H18N2O2	IPDI	222.28350	Isophorone diisocyanate	InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3	CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O	Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester	NIMLQBUJDJZYEJ-UHFFFAOYSA-N	Isophorone diamine diisocyanate	5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane				cas	4098-71-9;	;wikipedia	Isophorone_diisocyanate;	;pmid	23218325	19851844	22237013	1447476	23548862	23394610	20817708	23484438	23648023	23564646;	;formula	C12H18N2O2
chebi:109013				1-[(1-cyclopentyl-5-tetrazolyl)-thiophen-2-ylmethyl]-4-(2-methoxyphenyl)piperazine		COC1=CC=CC=C1N2CCN(CC2)C(C3=CC=CS3)C4=NN=NN4C5CCCC5	424.564	PBWHJOMTCNWSLB-UHFFFAOYSA-N	C22H28N6OS	InChI=1S/C22H28N6OS/c1-29-19-10-5-4-9-18(19)26-12-14-27(15-13-26)21(20-11-6-16-30-20)22-23-24-25-28(22)17-7-2-3-8-17/h4-6,9-11,16-17,21H,2-3,7-8,12-15H2,1H3				lincs	LSM-20411;	;formula	C22H28N6OS
chebi:96683				N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester		509.598	C27H35N5O5	WIMCLPXWPPGBKL-FHAGJXEFSA-N	InChI=1S/C27H35N5O5/c1-19-15-31(20(2)17-33)26(34)12-7-13-32-22(14-28-29-32)18-36-25(19)16-30(3)27(35)37-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,14,19-20,25,33H,7,12-13,15-18H2,1-3H3/t19-,20-,25+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)[C@H](C)CO		chebi:24995		lincs	LSM-8062;	;formula	C27H35N5O5
chebi:51771				coumarin 120		InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3	175.18400	Cc1cc(=O)oc2cc(N)ccc12	7-Amino-4-methylcoumarin	GLNDAGDHSLMOKX-UHFFFAOYSA-N	C10H9NO2	7-amino-4-methyl-2H-chromen-2-one				beilstein	142231;	;cas	26093-31-2;	;pdbechem	MCM;	;kegg	C01386;	;formula	C10H9NO2
chebi:34670				Demethyl-desacetyl-rifamycin SV		InChI=1S/C34H43NO11/c1-14-9-8-10-15(2)33(44)35-20-13-22(37)23-24(30(20)42)29(41)19(6)31-25(23)32(43)34(7,46-31)45-12-11-21(36)16(3)27(39)18(5)28(40)17(4)26(14)38/h8-14,16-18,21,26-28,36-42H,1-7H3,(H,35,44)/b9-8+,12-11+,15-10-/t14-,16+,17+,18-,21-,26-,27+,28+,34?/m0/s1	SZBBSPYCRZEOIN-JBVOWMGNSA-N	C34H43NO11	C[C@H]1\\C=C\\C=C(C)/C(=O)Nc2cc(O)c3c4C(=O)C(C)(Oc4c(C)c(O)c3c2O)O\\C=C\\[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O	641.707	Demethyl-desacetyl-rifamycin SV		chebi:24995		kegg	C14725;	;formula	C34H43NO11
chebi:37259				3-oxopimelic acid		InChI=1S/C7H10O5/c8-5(4-7(11)12)2-1-3-6(9)10/h1-4H2,(H,9,10)(H,11,12)	174.15130	OC(=O)CCCC(=O)CC(O)=O	IYNRULSFFKEOLT-UHFFFAOYSA-N	3-Ketoheptanedioic acid	3-oxoheptanedioic acid	C7H10O5		chebi:36145		cas	1608-78-2;	;beilstein	1777790;	;reaxys	1777790;	;formula	C7H10O5
chebi:6439				levobunolol hydrochloride		5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one hydrochloride	(2S)-N-(tert-butyl)-2-hydroxy-3-[(5-oxo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propan-1-aminium chloride	C17H25NO3.HCl	(-)-5-(3-(tert-Butylamino)-2-hydroxypropoxy)-3,4-dihydro-1(2H)-naphthalenone hydrochloride	Betagan	Levobunolol hydrochloride	Cl.CC(C)(C)NC[C@H](O)COc1cccc2C(=O)CCCc12	levobunolol monohydrochloride	C17H26ClNO3	DNTDOBSIBZKFCP-YDALLXLXSA-N	327.84600	InChI=1S/C17H25NO3.ClH/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20;/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3;1H/t12-;/m0./s1	(-)-3,4-Dihydro-5-(3-(tert-butylamino)-2-hydroxypropoxy)-1(2H)-naphthalenone hydrochloride	Levobunolol HCl				wikipedia	Levobunolol;	;kegg	D01025	C08228;	;formula	C17H25NO3.HCl	C17H26ClNO3;	;drugbank	DB01210;	;cas	27912-14-7;	;patent	WO2007034140	US5733938	US6159458	CN101342163	WO2008002929;	;pmid	10782624	3058836	9373479	3291837	3246571	1346539	9916610	2628505	18608798	3282501	7898865	3293726	3883971	2895783	1481323	14576520	2663750	1486629	1565455	17760336	12002664	9088734
chebi:64119				(S)-(-)-sulpiride		N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-sulfamoylbenzamide	levosulpiridum	(-)-N-(((S)-1-Ethyl-2-pyrrolidinyl)methyl)-5-sulfamoyl-o-anisamide	(S)-sulpiride	CCN1CCC[C@H]1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O	BGRJTUBHPOOWDU-NSHDSACASA-N	(S)-(-)-N-((1-Ethyl-2-pyrrolidinyl)methyl)-5-sulfamoyl-o-anisamide	341.42600	InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1	(-)-sulpiride	(S)-(-)-5-aminosulfonyl-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxybenzamide	levosulpiride	S-(-)-N-(1-Ethyl-2-pyrrolidinomethyl)-2-methoxy-5-sulfamoylebenzamide	levosulpirida	C15H23N3O4S		chebi:32168		wikipedia	Levosulpiride;	;lincs	LSM-5624;	;kegg	D07312;	;formula	C15H23N3O4S;	;drugbank	DB00391;	;cas	23672-07-3;	;patent	KR20110090142	US2011052700;	;pmid	18186115	19795476	20438811	21615988	19488984	19452563	21223496	19165957	20656570	20850200;	;reaxys	3563418
chebi:59127				thiosalicylate(1-)		thiosalicylate	2-sulfanylbenzoate	NBOMNTLFRHMDEZ-UHFFFAOYSA-M	thiosalicylic acid anion	2-mercaptobenzoate	[O-]C(=O)c1ccccc1S	153.17800	C7H5O2S	InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)/p-1		chebi:22718		beilstein	4933280;	;gmelin	83032;	;reaxys	4933280;	;formula	C7H5O2S
chebi:71333				(S)-cyclopeptine		280.32110	(3S)-3-benzyl-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione	KSQNKZMAMGACTL-HNNXBMFYSA-N	InChI=1S/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20)/t15-/m0/s1	C17H16N2O2	CN1[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2C1=O		chebi:71320		cas	50886-63-0;	;reaxys	4701532;	;formula	C17H16N2O2
chebi:95515				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		430.545	QXBLKCOAOVMUQM-LVCYWYKZSA-N	C22H34N6O3	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=NC=C3)N=N2)[C@@H](C)CO	InChI=1S/C22H34N6O3/c1-17-11-28(18(2)15-29)22(30)5-4-10-27-13-20(24-25-27)16-31-21(17)14-26(3)12-19-6-8-23-9-7-19/h6-9,13,17-18,21,29H,4-5,10-12,14-16H2,1-3H3/t17-,18+,21-/m1/s1		chebi:24995		lincs	LSM-6894;	;formula	C22H34N6O3
chebi:110440				N-[(1R,3S,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		InChI=1S/C28H32N2O5/c31-16-25-28-23(22-12-20(7-8-24(22)35-28)29-26(32)11-17-5-6-17)13-21(34-25)14-27(33)30-10-9-18-3-1-2-4-19(18)15-30/h1-4,7-8,12,17,21,23,25,28,31H,5-6,9-11,13-16H2,(H,29,32)/t21-,23+,25+,28-/m0/s1	C28H32N2O5	HDZKHFXEQLFVHO-BOYVHMQCSA-N	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)N5CCC6=CC=CC=C6C5	476.565				lincs	LSM-21887;	;formula	C28H32N2O5
chebi:84591				7-demethylmitomycin B(1-)		(1aS,8aR,8bS)-8-[(carbamoyloxy)methyl]-6,8a-dihydroxy-1,5-dimethyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-ide	InChI=1S/C15H16N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23)13-7(17(13)2)3-18(9)15/h7,13,20,23H,3-4H2,1-2H3,(H2,16,22)/q-1/t7-,13-,15+,17?/m0/s1	334.30460	CN1[C@H]2CN3C4=C([C-](COC(N)=O)[C@@]3(O)[C@@H]12)C(=O)C(O)=C(C)C4=O	C15H16N3O6	LQVPZGHBDFKRML-LGRCCZASSA-N				pmid	17461583	21538548;	;formula	C15H16N3O6;	;metacyc	CPD-17522
chebi:28721		chebi:8850	chebi:26570		ribulose		C5H10O5	Ribulose	erythro-pent-2-ulose	ribulose				wikipedia	Ribulose;	;cas	488-84-6	5556-48-9;	;kegg	C05052;	;formula	C5H10O5
chebi:73495				Glu-Cys-Cys		E-C-C	C11H19N3O6S2	N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(O)=O	L-Glu-L-Cys-L-Cys	MXPBQDFWIMBACQ-ACZMJKKPSA-N	ECC	InChI=1S/C11H19N3O6S2/c12-5(1-2-8(15)16)9(17)13-6(3-21)10(18)14-7(4-22)11(19)20/h5-7,21-22H,1-4,12H2,(H,13,17)(H,14,18)(H,15,16)(H,19,20)/t5-,6-,7-/m0/s1	353.41500	L-alpha-glutamyl-L-cysteinyl-L-cysteine		chebi:47923		formula	C11H19N3O6S2
chebi:118783				N-cyclobutyl-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[oxo(propylamino)methyl]amino]-2-oxanyl]acetamide		YUDVUYFJPOOWEQ-MGPQQGTHSA-N	CCCNC(=O)N[C@@H]1CC[C@@H](O[C@@H]1CO)CC(=O)NC2CCC2	327.420	InChI=1S/C16H29N3O4/c1-2-8-17-16(22)19-13-7-6-12(23-14(13)10-20)9-15(21)18-11-4-3-5-11/h11-14,20H,2-10H2,1H3,(H,18,21)(H2,17,19,22)/t12-,13-,14-/m1/s1	C16H29N3O4				lincs	LSM-30232;	;formula	C16H29N3O4
chebi:30769		chebi:41523	chebi:23322	chebi:3727		citric acid		192.12350	2-hydroxypropane-1,2,3-tricarboxylic acid	C6H8O7	OC(=O)CC(O)(CC(O)=O)C(O)=O	citric acid	E330	2-Hydroxytricarballylic acid	H3cit	KRKNYBCHXYNGOX-UHFFFAOYSA-N	Citronensaeure	Citric acid	2-Hydroxy-1,2,3-propanetricarboxylic acid	CITRIC ACID	3-Carboxy-3-hydroxypentane-1,5-dioic acid	InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)		chebi:27093		wikipedia	Citric_Acid;	;pdbechem	CIT;	;kegg	D00037	C00158;	;formula	C6H8O7;	;beilstein	782061;	;metacyc	CIT;	;knapsack	C00007619;	;reaxys	782061;	;cas	77-92-9;	;hmdb	HMDB00094;	;gmelin	4240;	;drugbank	DB04272;	;pmid	11762832	22509852	22192423	14537820	18298573	17604395	22115968	15311880	19288211	15934243	17357118	17190852	16232627	11857437	18960216	11782123	22264346	22373571
chebi:102824				LSM-14170		YVZLAXVGGRSZTP-VXSCBNMQSA-N	C1CC1CNC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CN=CC=C5)[C@H]2N3C(=O)C6CC6)CO	448.515	C25H28N4O4	InChI=1S/C25H28N4O4/c30-13-18-20-12-28-19(8-7-17(25(28)33)16-2-1-9-26-11-16)22(29(20)24(32)15-5-6-15)21(18)23(31)27-10-14-3-4-14/h1-2,7-9,11,14-15,18,20-22,30H,3-6,10,12-13H2,(H,27,31)/t18-,20-,21+,22+/m0/s1				lincs	LSM-14170;	;formula	C25H28N4O4
chebi:77107				3-[(1-carboxyvinyl)oxy]benzoic acid		OC(=O)C(=C)Oc1cccc(c1)C(O)=O	C10H8O5	InChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)	208.16750	HGVAHYJMDVROLE-UHFFFAOYSA-N	3-[(1-carboxyvinyl)oxy]benzoic acid		chebi:35692	chebi:35618	chebi:47985	chebi:22723		pmid	24083939;	;formula	C10H8O5;	;reaxys	2373061
chebi:40910		chebi:22679	chebi:40904		azide anion		42.02022	N3(-)	azide	trinitride(1-)	N3	[N-]=[N+]=[N-]	IVRMZWNICZWHMI-UHFFFAOYSA-N	AZIDE ION	InChI=1S/N3/c1-3-2/q-1				cas	14343-69-2;	;pdbechem	AZI;	;gmelin	24977;	;formula	N3	42.02022
chebi:34198				2,2',3,3',6,6'-Hexachloro-4-biphenylol		Oc1cc(Cl)c(c(Cl)c1Cl)-c1c(Cl)ccc(Cl)c1Cl	RKIONRVDQIIZMY-UHFFFAOYSA-N	InChI=1S/C12H4Cl6O/c13-4-1-2-5(14)10(16)8(4)9-6(15)3-7(19)11(17)12(9)18/h1-3,19H	2,2',3,3',6,6'-Hexachloro-4-biphenylol	4-Hydroxy-PCB 136	C12H4Cl6O	376.878		chebi:27096		cas	74443-60-0;	;kegg	C14197;	;formula	C12H4Cl6O
chebi:61591				[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol		1186.07900	[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol	InChI=1S/C42H76NO33PS/c43-17-22(52)33(15(10-47)70-38(17)73-34-29(59)25(55)26(56)30(60)35(34)76-77(63,64)66-5-3-1-2-4-6-78)72-40-32(62)24(54)21(51)16(71-40)11-65-41-36(27(57)19(49)13(8-45)68-41)75-42-37(28(58)20(50)14(9-46)69-42)74-39-31(61)23(53)18(48)12(7-44)67-39/h12-42,44-62,78H,1-11,43H2,(H,63,64)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+,25-,26-,27+,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41+,42-/m1/s1	6-sulfanylhexyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-alpha-D-glucopyranosyl]oxy}cyclohexyl hydrogen phosphate	C42H76NO33PS	[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->4)-alpha-D-GlcpN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol	JZSBCBXGQNBGCY-HOSUYHKVSA-N	N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP(O)(=O)OCCCCCCS	(alpha-D-mannopyranosyl)-(1->2)-(alpha-D-mannopyranosyl)-(1->2)-(alpha-D-mannopyranosyl)-(1->6)-(alpha-D-mannopyranosyl)-(1->4)-(2-amino-2-deoxyalpha-D-glucopyranosyl)-(1->6)-1-O-(6-thiohexylphosphono)-D-myo-inositol				reaxys	10237648;	;formula	C42H76NO33PS;	;pmid	15729674	20471845
chebi:43783				2-morpholin-4-yl-7-phenyl-4H-chromen-4-one		307.34322	2-MORPHOLIN-4-YL-7-PHENYL-4H-CHROMEN-4-ONE	C19H17NO3	2-morpholin-4-yl-8-phenyl-4H-chromen-4-one				pdbechem	LY2;	;formula	C19H17NO3
chebi:5161				Foscarnet sodium		CO5P.3Na	Foscarnet sodium				cas	63585-09-1;	;kegg	D00579;	;formula	CO5P.3Na
chebi:100748				2-[(2S,4aS,12aS)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		TUUZOQPHVDGSNW-RIACCQAKSA-N	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)F)CC(=O)NCCN5CCCCC5	588.693	InChI=1S/C29H37FN4O6S/c1-33-25-10-9-22(18-28(35)31-12-15-34-13-3-2-4-14-34)40-27(25)19-39-26-11-8-21(17-24(26)29(33)36)32-41(37,38)23-7-5-6-20(30)16-23/h5-8,11,16-17,22,25,27,32H,2-4,9-10,12-15,18-19H2,1H3,(H,31,35)/t22-,25-,27+/m0/s1	C29H37FN4O6S		chebi:35358		lincs	LSM-12122;	;formula	C29H37FN4O6S
chebi:127626				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea		C35H37F3N4O4	InChI=1S/C35H37F3N4O4/c1-22-18-42(23(2)21-43)33(44)29-17-27(39-34(45)40-30-10-6-8-25-7-4-5-9-28(25)30)15-16-31(29)46-32(22)20-41(3)19-24-11-13-26(14-12-24)35(36,37)38/h4-17,22-23,32,43H,18-21H2,1-3H3,(H2,39,40,45)/t22-,23-,32+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC=C(C=C5)C(F)(F)F)[C@@H](C)CO	TXGYYWCQXDVHML-JDNLVSNKSA-N	634.689				lincs	LSM-39183;	;formula	C35H37F3N4O4
chebi:115915				1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		InChI=1S/C24H32N4O4/c1-16-13-25-17(2)15-32-21-11-10-19(27-24(30)26-18-8-6-5-7-9-18)12-20(21)23(29)28(3)14-22(16)31-4/h5-12,16-17,22,25H,13-15H2,1-4H3,(H2,26,27,30)/t16-,17-,22+/m0/s1	440.536	VMZAIKVTLMIHQJ-PNLZDCPESA-N	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C	C24H32N4O4		chebi:24995		lincs	LSM-27372;	;formula	C24H32N4O4
chebi:29959		chebi:14975	chebi:26417		quinolinate(2-)		[O-]C(=O)c1cccnc1C([O-])=O	GJAWHXHKYYXBSV-UHFFFAOYSA-L	InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2	C7H3NO4	pyridine-2,3-dicarboxylate	quinolinate	165.10410		chebi:36173	chebi:132942		gmelin	329233;	;formula	C7H3NO4
chebi:73103				3-hydroxyeicosanoylcarnitine		471.71340	O-(3-hydroxyicosanoyl)carnitine	C27H53NO5	3-hydroxyicosanoylcarnitine	CCCCCCCCCCCCCCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	O-(3-hydroxyeicosanoyl)carnitine	3-hydroxyarachidoylcarnitine	ACXPNSWGVZLPRG-UHFFFAOYSA-N	InChI=1S/C27H53NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(29)21-27(32)33-25(22-26(30)31)23-28(2,3)4/h24-25,29H,5-23H2,1-4H3	3-[(3-hydroxyicosanoyl)oxy]-4-(trimethylammonio)butanoate	O-(3-hydroxyarachidoyl)carnitine	3-[(3-hydroxyicosanoyl)oxy]-4-(trimethylazaniumyl)butanoate		chebi:33308	chebi:17387		pmid	23315938;	;formula	C27H53NO5
chebi:127441				4-(dimethylamino)-N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	C32H50N4O7S2	YRAOJEGTHQJVGH-MNGFJMBLSA-N	666.895	InChI=1S/C32H50N4O7S2/c1-23-20-36(24(2)22-37)32(39)27-19-26(33-45(40,41)31-13-10-18-44-31)14-15-28(27)43-25(3)11-7-8-17-42-29(23)21-35(6)30(38)12-9-16-34(4)5/h10,13-15,18-19,23-25,29,33,37H,7-9,11-12,16-17,20-22H2,1-6H3/t23-,24+,25-,29-/m1/s1		chebi:24995		lincs	LSM-38999;	;formula	C32H50N4O7S2
chebi:123886				1-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		C27H36Cl2N4O4	551.506	CQBKMVFNFUTWMH-UZEJHQAJSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	InChI=1S/C27H36Cl2N4O4/c1-16(2)30-27(36)31-20-7-9-24-21(11-20)26(35)33(18(4)15-34)12-17(3)25(37-24)14-32(5)13-19-6-8-22(28)23(29)10-19/h6-11,16-18,25,34H,12-15H2,1-5H3,(H2,30,31,36)/t17-,18+,25+/m1/s1		chebi:23697		lincs	LSM-35328;	;formula	C27H36Cl2N4O4
chebi:115905				N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C24H33N3O5S	BXKRIFOMXVJDTH-STSQHVNTSA-N	475.603	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C24H33N3O5S/c1-17-14-26(3)18(2)16-32-22-12-11-19(25-33(29,30)20-9-7-6-8-10-20)13-21(22)24(28)27(4)15-23(17)31-5/h6-13,17-18,23,25H,14-16H2,1-5H3/t17-,18+,23+/m1/s1		chebi:24995		lincs	LSM-27362;	;formula	C24H33N3O5S
chebi:91120				4-methylumbelliferyl butyate		7-(propylcarbonyl)oxy-4-methyl-2H-1-benzopyran-2-one	4-methyl-2-oxo-2H-1-benzopyran-7-yl butanoate	4-Methylumbelliferone butyrate	WKPUJZVCZXWKCK-UHFFFAOYSA-N	InChI=1S/C14H14O4/c1-3-4-13(15)17-10-5-6-11-9(2)7-14(16)18-12(11)8-10/h5-8H,3-4H2,1-2H3	4-Methylcoumarin-7-yl butyrate	C14H14O4	4-methylumbelliferyl butanoate	C1=2OC(=O)C=C(C1=CC=C(C2)OC(=O)CCC)C	Butanoic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester	4-Methyl-2-oxo-2H-1-benzopyran-7-yl butyrate	246.259	Butyryl 4-methylumbelliferone		chebi:50477		cas	17695-46-4;	;pmid	7430693;	;formula	C14H14O4;	;reaxys	227973
chebi:47817				N(delta)-hydroxy-L-arginine		190.20052	C6H14N4O3	N(5)-[amino(imino)methyl]-N(5)-hydroxy-L-ornithine	N[C@@H](CCCN(O)C(N)=N)C(O)=O	KWDSFGYQALRPMG-BYPYZUCNSA-N	N(5)-hydroxy-L-arginine	InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-10(13)6(8)9/h4,13H,1-3,7H2,(H3,8,9)(H,11,12)/t4-/m0/s1	N(5)-(aminoiminomethyl)-N(5)-hydroxy-L-ornithine		chebi:24658	chebi:83822		cas	42599-90-6;	;beilstein	6713408;	;formula	C6H14N4O3
chebi:120573				2-bromo-N-[2,3-dihydroindol-1-yl(sulfanylidene)methyl]benzamide		361.257	InChI=1S/C16H13BrN2OS/c17-13-7-3-2-6-12(13)15(20)18-16(21)19-10-9-11-5-1-4-8-14(11)19/h1-8H,9-10H2,(H,18,20,21)	NLIZZHPFSIROKI-UHFFFAOYSA-N	C16H13BrN2OS	C1CN(C2=CC=CC=C21)C(=S)NC(=O)C3=CC=CC=C3Br				lincs	LSM-32016;	;formula	C16H13BrN2OS
chebi:47807				sulforaphane		4-isothiocyanatobutyl methyl sulfoxide	SUVMJBTUFCVSAD-UHFFFAOYSA-N	1-isothiocyanato-4-(methylsulfinyl)butane	InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3	C6H11NOS2	CS(=O)CCCCN=C=S	Sulforafan	Sulforaphane	177.28968				wikipedia	Sulforaphane;	;beilstein	1723237;	;lincs	LSM-4919;	;hmdb	HMDB05792;	;formula	C6H11NOS2;	;cas	4478-93-7;	;patent	CA2839972	US2013323225	WO2013179056	WO2013179057	CN103229711;	;reaxys	1723237;	;pmid	17134937	16442570	18090122
chebi:37646		chebi:986	chebi:19440		2-acyl-sn-glycero-3-phosphoserine		N[C@@H](COP(O)(=O)OC[C@@H](CO)OC([*])=O)C(O)=O	2-Acyl-sn-glycero-3-phosphoserine	2-acyl-sn-glycero-3-phosphoserines	C7H13NO9PR	286.15320		chebi:68510		kegg	C05974;	;formula	C7H13NO9PR
chebi:102072				4-methoxy-N-[(5S,6R,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C28H37N3O7	527.610	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	YQOYUVQVCGNRJC-HHJKRLRDSA-N	InChI=1S/C28H37N3O7/c1-18-14-31(26(32)17-35-4)19(2)16-38-24-13-21(29-27(33)20-7-10-22(36-5)11-8-20)9-12-23(24)28(34)30(3)15-25(18)37-6/h7-13,18-19,25H,14-17H2,1-6H3,(H,29,33)/t18-,19+,25-/m1/s1		chebi:24995		lincs	LSM-13432;	;formula	C28H37N3O7
chebi:104843				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		SEDRIVHSDUVLLE-HNFJUSDZSA-N	C32H47N5O6	InChI=1S/C32H47N5O6/c1-21(2)34-32(41)36(6)19-29-22(3)18-37(23(4)20-38)31(40)27-17-26(35-30(39)25-12-14-33-15-13-25)10-11-28(27)43-24(5)9-7-8-16-42-29/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H,34,41)(H,35,39)/t22-,23+,24-,29+/m0/s1	597.747	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-16206;	;formula	C32H47N5O6
chebi:83221				methyl 2-hydroxypropionate		InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3	C4H8O3	methyl lactate	COC(=O)C(C)O	104.10450	LPEKGGXMPWTOCB-UHFFFAOYSA-N	methyl 2-hydroxypropanoate		chebi:83219	chebi:25248		cas	547-64-8;	;formula	C4H8O3
chebi:67176				1-deoxy-3-dehydrosphinganine		HNOAUFBMSISHIO-KRWDZBQOSA-N	InChI=1S/C18H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h17H,3-16,19H2,1-2H3/t17-/m0/s1	CCCCCCCCCCCCCCCC(=O)[C@H](C)N	C18H37NO	283.49250	(2S)-2-aminooctadecan-3-one	(2S)-2-amino-3-octadecanone	1-deoxy-3-dehydrosphinganine (0)				formula	C18H37NO
chebi:70531				7beta-hydroxysitosterol		430.70610	C29H50O2	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C	SXJVFYZNUGGHRG-PZHNMUJHSA-N	Stigmast-5-ene-3,7-diol, (3beta,7beta)-	InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,26+,27+,28+,29-/m1/s1				pmid	20961091;	;formula	C29H50O2
chebi:9162				sinigrin(1-)		1-S-[(1Z)-N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose	PHZOWSSBXJXFOR-GLVDENFASA-M	Sinigrin	allylglucosinolate	sinigrin anion	C10H16NO9S2	358.368	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/CC=C	1-S-[N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose	InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/b11-6-/t5-,7-,8+,9-,10+/m1/s1		chebi:36451		cas	3952-98-5;	;beilstein	1407048;	;kegg	C08427;	;reaxys	1407048;	;formula	C10H16NO9S2
chebi:52126				marina blue dye		2-(6,8-difluoro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetohydrazide	Cc1c(CC(=O)NN)c(=O)oc2c(F)c(O)c(F)cc12	C12H10F2N2O4	KNAHXFRERYYDHC-UHFFFAOYSA-N	InChI=1S/C12H10F2N2O4/c1-4-5-2-7(13)10(18)9(14)11(5)20-12(19)6(4)3-8(17)16-15/h2,18H,3,15H2,1H3,(H,16,17)	284.21560		chebi:35363		formula	C12H10F2N2O4
chebi:88800				DG(14:0/22:1(13Z)/0:0)		Diacylglycerol(14:0/22:1w9)	Diacylglycerol	DAG(36:1)	DG(14:0/22:1n9)	Diglyceride	1-Myristoyl-2-erucoyl-sn-glycerol	Diacylglycerol(14:0/22:1n9)	DAG(14:0/22:1n9)	ZEALQNPZZFKGDN-DPTREUNKSA-N	DAG(14:0/22:1)	Diacylglycerol(36:1)	InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h16-17,37,40H,3-15,18-36H2,1-2H3/b17-16-/t37-/m0/s1	Diacylglycerol(14:0/22:1)	DG(36:1)	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)[H])O	DAG(14:0/22:1w9)	623.003	DG(14:0/22:1w9)	C39H74O5	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl (13Z)-docos-13-enoate	DG(14:0/22:1)		chebi:18035		hmdb	HMDB07029;	;pmid	20671299;	;formula	C39H74O5
chebi:50524				catecholate(1-)		109.10270	InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/p-1	pyrocatechol monoanion	Oc1ccccc1[O-]	2-hydroxyphenolate	C6H5O2	YCIMNLLNPGFGHC-UHFFFAOYSA-M				beilstein	3904355;	;gmelin	142204;	;formula	C6H5O2;	;reaxys	3904355
chebi:111902				N-[(4S,7S,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		KQGPOQXVBLOFLH-TWOQFEAHSA-N	InChI=1S/C22H35N3O7S/c1-7-33(28,29)23-17-8-9-19-18(10-17)22(27)24(4)12-20(31-6)15(2)11-25(16(3)13-32-19)21(26)14-30-5/h8-10,15-16,20,23H,7,11-14H2,1-6H3/t15-,16-,20+/m0/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)COC)C	485.596	C22H35N3O7S		chebi:24995		lincs	LSM-23315;	;formula	C22H35N3O7S
chebi:70068				Macrophylline B		[H][C@@]1(C[C@]2([H])N(CC[C@@]22C(=O)Nc3ccccc23)[C@@H](CC(C)=O)[C@@H]1CC)C(=C/OC)\\C(=O)OC	440.53200	C25H32N2O5	VWNYHBABHBBFQC-KEBVZHCUSA-N	InChI=1S/C25H32N2O5/c1-5-16-17(18(14-31-3)23(29)32-4)13-22-25(10-11-27(22)21(16)12-15(2)28)19-8-6-7-9-20(19)26-24(25)30/h6-9,14,16-17,21-22H,5,10-13H2,1-4H3,(H,26,30)/b18-14+/t16-,17+,21+,22+,25+/m1/s1	methyl(Z)-2-[(3S,5'S,6'R,7'S,8'aS)-6'-ethyl-2-oxo-5'-(2-oxopropyl)spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate				pmid	21070010;	;formula	C25H32N2O5
chebi:125949				(6R,7R,8R)-N-(2-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-(3-pyridinyl)phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		DYGXIGZWPPRTRB-WPFOTENUSA-N	C25H23FN4O3	446.474	C1[C@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)NC3=CC=CC=C3F)CO)C4=CC=C(C=C4)C5=CN=CC=C5	InChI=1S/C25H23FN4O3/c26-19-5-1-2-6-20(19)28-25(33)29-13-21-24(22(15-31)30(21)23(32)14-29)17-9-7-16(8-10-17)18-4-3-11-27-12-18/h1-12,21-22,24,31H,13-15H2,(H,28,33)/t21-,22-,24+/m0/s1				lincs	LSM-37516;	;formula	C25H23FN4O3
chebi:82639		chebi:82938		alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(1-)		C41H66N3O31R2	alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]3CO)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O	beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(1-)	alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)		chebi:79346		pmid	15502825	12629211;	;formula	C41H66N3O31R2
chebi:120018				2-chloro-3-pyridinecarboxylic acid [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] ester		NJMVXXUOYZYXGF-UHFFFAOYSA-N	C1CN(C2=CC=CC=C21)C(=O)COC(=O)C3=C(N=CC=C3)Cl	C16H13ClN2O3	316.740	InChI=1S/C16H13ClN2O3/c17-15-12(5-3-8-18-15)16(21)22-10-14(20)19-9-7-11-4-1-2-6-13(11)19/h1-6,8H,7,9-10H2				lincs	LSM-31461;	;formula	C16H13ClN2O3
chebi:113770				N-[[(2S,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		C24H33N3O5S	475.603	InChI=1S/C24H33N3O5S/c1-17-14-27(18(2)16-28)24(29)21-13-19(25(3)4)11-12-22(21)32-23(17)15-26(5)33(30,31)20-9-7-6-8-10-20/h6-13,17-18,23,28H,14-16H2,1-5H3/t17-,18-,23+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO	ZRFMJOMCDWKIOJ-IUKKYPGJSA-N		chebi:35358		lincs	LSM-25202;	;formula	C24H33N3O5S
chebi:116087				N-[(3-methoxyphenyl)methyl]-1-propyl-5-benzimidazolamine		C18H21N3O	CCCN1C=NC2=C1C=CC(=C2)NCC3=CC(=CC=C3)OC	InChI=1S/C18H21N3O/c1-3-9-21-13-20-17-11-15(7-8-18(17)21)19-12-14-5-4-6-16(10-14)22-2/h4-8,10-11,13,19H,3,9,12H2,1-2H3	295.380	PRPHWGJCZXFCCY-UHFFFAOYSA-N				lincs	LSM-27543;	;formula	C18H21N3O
chebi:47145				(3S)-1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide		(3S)-1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE	(3S)-1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide	InChI=1S/C17H20Cl2N2O2/c18-12-7-13(19)9-14(8-12)20-17(23)11-6-16(22)21(10-11)15-4-2-1-3-5-15/h7-9,11,15H,1-6,10H2,(H,20,23)/t11-/m0/s1	YUFADRZDHJKVOT-NSHDSACASA-N	[H]N(c1c([H])c(Cl)c([H])c(Cl)c1[H])C(=O)[C@]1([H])C([H])([H])N(C(=O)C1([H])[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	C17H20Cl2N2O2	355.25838		chebi:23697	chebi:46770	chebi:74223		pdbechem	641;	;formula	C17H20Cl2N2O2
chebi:58348				3-[hydroxy(oxido)phosphoranyl]pyruvate(2-)		C3H3O5P	150.02670	3-[hydroxy(oxido)phosphoranyl]pyruvate dianion	3-(hydrohydroxyphosphoryl)pyruvate	InChI=1S/C3H5O5P/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)(H,7,8)/p-2	[H]P([O-])(=O)CC(=O)C([O-])=O	3-(dioxidophosphoranyl)-2-oxopropanoate	3-[hydroxy(oxido)phosphoranyl]pyruvate	VHAFWRWGHGSZDL-UHFFFAOYSA-L		chebi:35179		formula	C3H3O5P
chebi:37812				dialkylglycerol		dialkylglycerols		chebi:64611		formula	
chebi:95824				1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea		InChI=1S/C24H36N6O5/c1-17-12-30(18(2)15-31)23(32)9-6-10-29-13-20(26-27-29)16-35-22(17)14-28(3)24(33)25-19-7-5-8-21(11-19)34-4/h5,7-8,11,13,17-18,22,31H,6,9-10,12,14-16H2,1-4H3,(H,25,33)/t17-,18+,22-/m0/s1	488.581	YYALKDZNPSDWDC-SVMVAKDDSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC)N=N2)[C@H](C)CO	C24H36N6O5		chebi:24995		lincs	LSM-7203;	;formula	C24H36N6O5
chebi:108982				7-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one		InChI=1S/C16H14N2O/c1-11-7-8-14-13(9-11)16(17-10-15(19)18-14)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19)	250.296	CC1=CC2=C(C=C1)NC(=O)CN=C2C3=CC=CC=C3	ZZLQGKUTUGIQNL-UHFFFAOYSA-N	C16H14N2O				lincs	LSM-20380;	;formula	C16H14N2O
chebi:127640				(6S,7S,8R)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C23H22N4O3/c28-14-20-22(17-7-5-16(6-8-17)4-3-15-1-2-15)19-12-26(13-21(29)27(19)20)23(30)18-11-24-9-10-25-18/h5-11,15,19-20,22,28H,1-2,12-14H2/t19-,20+,22+/m1/s1	C23H22N4O3	C1CC1C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=NC=CN=C5	VCUIMTGMOAETOU-URVUXULASA-N	402.447				lincs	LSM-39197;	;formula	C23H22N4O3
chebi:119799				2-(2-benzoyl-1-pyrrolyl)-N-methyl-N-(phenylmethyl)acetamide		MMTSMGPWDUNAGV-UHFFFAOYSA-N	InChI=1S/C21H20N2O2/c1-22(15-17-9-4-2-5-10-17)20(24)16-23-14-8-13-19(23)21(25)18-11-6-3-7-12-18/h2-14H,15-16H2,1H3	C21H20N2O2	332.396	CN(CC1=CC=CC=C1)C(=O)CN2C=CC=C2C(=O)C3=CC=CC=C3		chebi:76224		lincs	LSM-31243;	;formula	C21H20N2O2
chebi:3175				brimonidine		5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine	XYLJNLCSTIOKRM-UHFFFAOYSA-N	Brimonidine	brimonidina	brimonidine	brimonidinum	InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)	292.13500	Brc1c(NC2=NCCN2)ccc2nccnc12	5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline	Bromoxidine	C11H10BrN5		chebi:32863		wikipedia	Brimonidine;	;beilstein	751629;	;lincs	LSM-3526;	;kegg	D07540	C07886;	;formula	C11H10BrN5;	;drugbank	DB00484;	;cas	59803-98-4;	;patent	DE2309160	US3890319
chebi:67702				(-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-15-cinnamoyloxy-3,5-di-O-isopropylidenelathyra-6,12-dien-14-one		(1aR,2E,4aR,6S,7S,7aR,8R,9Z,11aS)-1,1,3,6,9-pentamethyl-4-oxo-7,8-bis[(prop-1-en-2-yl)oxy]-1,1a,4,5,6,7,7a,8,11,11a-decahydro-4aH-cyclopenta[a]cyclopropa[f][11]annulen-4a-yl (2E)-3-phenylprop-2-enoate	C[C@H]1C[C@@]2(OC(=O)\\C=C\\c3ccccc3)[C@H]([C@H]1OC(C)=C)[C@@H](OC(C)=C)\\C(C)=C/C[C@H]1[C@@H](\\C=C(C)\\C2=O)C1(C)C	C35H44O5	InChI=1S/C35H44O5/c1-21(2)38-31-23(5)15-17-27-28(34(27,8)9)19-24(6)33(37)35(20-25(7)32(30(31)35)39-22(3)4)40-29(36)18-16-26-13-11-10-12-14-26/h10-16,18-19,25,27-28,30-32H,1,3,17,20H2,2,4-9H3/b18-16+,23-15-,24-19+/t25-,27-,28+,30-,31-,32-,35+/m0/s1	544.72090	MXEVRBCQVDKHEV-CFZYZPLLSA-N		chebi:36087		pmid	21534583;	;formula	C35H44O5
chebi:79357				ibha#24		533.65360	C[C@H](CCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12	3R-hydroxy-13R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tetradecanoic acid	3R-hydroxy-13R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-myristic acid	C29H43NO8	(3R,13R)-13-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxytetradecanoic acid	(3R,13R)-13-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxymyristic acid	InChI=1S/C29H43NO8/c1-19(12-8-6-4-3-5-7-9-13-21(31)16-27(33)34)36-29-25(32)17-26(20(2)37-29)38-28(35)23-18-30-24-15-11-10-14-22(23)24/h10-11,14-15,18-21,25-26,29-32H,3-9,12-13,16-17H2,1-2H3,(H,33,34)/t19-,20+,21-,25-,26-,29-/m1/s1	VEGIRKJOIIBEHY-HFAWLSGZSA-N		chebi:79024	chebi:61355	chebi:25384		smid	ibha%2324;	;cas	1355683-30-5;	;reaxys	22233524;	;formula	C29H43NO8;	;pmid	22239548
chebi:96554				1-[[(4R,5R)-8-(3-hydroxy-3-methylbut-1-ynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		495.634	JAWXPOQCFIAERV-LQWHRVPQSA-N	CCCNC(=O)N(C)C[C@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC(C)(C)O)[C@@H](C)CO)C	C24H37N3O6S	InChI=1S/C24H37N3O6S/c1-7-12-25-23(29)26(6)15-21-17(2)14-27(18(3)16-28)34(31,32)22-9-8-19(13-20(22)33-21)10-11-24(4,5)30/h8-9,13,17-18,21,28,30H,7,12,14-16H2,1-6H3,(H,25,29)/t17-,18+,21+/m1/s1		chebi:35618		lincs	LSM-7933;	;formula	C24H37N3O6S
chebi:68122				Pahayokolide A		1472.67920	InChI=1S/C72H105N13O20/c1-10-46-63(95)81-52(38-86)66(98)76-47(11-2)64(96)82-60(41(7)87)69(101)78-49(27-26-43-20-14-12-15-21-43)71(103)85-31-19-25-54(85)68(100)79-50(35-45(36-57(90)56(89)33-40(5)6)105-72(104)55(32-39(3)4)83(9)42(8)88)61(93)70(102)77-48(28-29-58(73)91)62(94)74-37-59(92)84-30-18-24-53(84)67(99)80-51(65(97)75-46)34-44-22-16-13-17-23-44/h10-17,20-23,39-41,45,48-57,60-61,86-87,89-90,93H,18-19,24-38H2,1-9H3,(H2,73,91)(H,74,94)(H,75,97)(H,76,98)(H,77,102)(H,78,101)(H,79,100)(H,80,99)(H,81,95)(H,82,96)/b46-10-,47-11+/t41-,45?,48-,49-,50-,51+,52+,53+,54+,55+,56?,57?,60+,61?/m1/s1	C72H105N13O20	KAWIJJOWYRPPRV-UZBQVGINSA-N	C\\C=C1/NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)C(O)[C@@H](CC(CC(O)C(O)CC(C)C)OC(=O)[C@H](CC(C)C)N(C)C(C)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H](NC(=O)\\C(NC(=O)[C@H](CO)NC1=O)=C/C)[C@@H](C)O		chebi:16670		pmid	21650153;	;formula	C72H105N13O20
chebi:70078				Stachyline D		AZNLHCRHYZQMCK-GFCCVEGCSA-N	C13H18O4	InChI=1S/C13H18O4/c1-9(2)12(14)8-17-11-5-3-10(4-6-11)7-13(15)16/h3-6,9,12,14H,7-8H2,1-2H3,(H,15,16)/t12-/m1/s1	CC(C)[C@H](O)COc1ccc(CC(O)=O)cc1	238.27960	2-[4-[(2S)-2-hydroxy-3-methylbutoxy]phenyl]acetic acid		chebi:25384		pmid	21162532;	;formula	C13H18O4
chebi:107869				N-(2,4-dichlorophenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]acetamide		InChI=1S/C17H13Cl2N3O3S/c1-24-14-5-3-2-4-11(14)16-21-22-17(25-16)26-9-15(23)20-13-7-6-10(18)8-12(13)19/h2-8H,9H2,1H3,(H,20,23)	COC1=CC=CC=C1C2=NN=C(O2)SCC(=O)NC3=C(C=C(C=C3)Cl)Cl	410.276	C17H13Cl2N3O3S	BKXVJUWSFPDUDR-UHFFFAOYSA-N		chebi:13248		lincs	LSM-19246;	;formula	C17H13Cl2N3O3S
chebi:58432				histaminium		histaminium cation	2-(1H-imidazol-4-yl)ethanaminium	NTYJJOPFIAHURM-UHFFFAOYSA-O	InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+1	C5H10N3	[NH3+]CCc1c[nH]cn1	112.15300	histamine				formula	C5H10N3
chebi:18422		chebi:8992	chebi:9351	chebi:45789		sulfur dioxide		O=S=O	R-764	sulfurous oxide	Schwefeldioxid	SULFUR DIOXIDE	[SO2]	Schwefel(IV)-oxid	sulphur dioxide	sulfurous anhydride	Sulfur dioxide	InChI=1S/O2S/c1-3-2	RAHZWNYVWXNFOC-UHFFFAOYSA-N	O2S	dioxidosulfur	64.06480	SO2	sulfur dioxide				cas	7446-09-5;	;pdbechem	SO2;	;kegg	C05532	C09306	D05961;	;gmelin	1443;	;formula	O2S
chebi:97327				(3S,6aS,8S,10aS)-3-hydroxy-8-[2-[2-(1-methylimidazol-4-yl)ethylamino]-2-oxoethyl]-N-[4-(trifluoromethyl)phenyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		539.548	InChI=1S/C25H32F3N5O5/c1-32-11-18(30-15-32)8-9-29-23(35)10-20-6-7-21-22(38-20)14-37-13-19(34)12-33(21)24(36)31-17-4-2-16(3-5-17)25(26,27)28/h2-5,11,15,19-22,34H,6-10,12-14H2,1H3,(H,29,35)(H,31,36)/t19-,20-,21-,22+/m0/s1	TWGHTEGHSVIJBR-MYGLTJDJSA-N	C25H32F3N5O5	CN1C=C(N=C1)CCNC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)NC4=CC=C(C=C4)C(F)(F)F)O				lincs	LSM-8706;	;formula	C25H32F3N5O5
chebi:17000		chebi:15268	chebi:27156		tropate		165.16596	C9H9O3	OCC(C([O-])=O)c1ccccc1	JACRWUWPXAESPB-UHFFFAOYSA-M	tropate	InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1	3-hydroxy-2-phenylpropanoate		chebi:36059		cas	529-64-6	552-63-6;	;kegg	C01456;	;gmelin	329096;	;metacyc	TROPATE;	;formula	C9H9O3
chebi:33077				heptalene		heptalene	C12H10	154.20780	InChI=1S/C12H10/c1-3-7-11-9-5-2-6-10-12(11)8-4-1/h1-10H	C1=CC=C2C=CC=CC=C2C=C1	DDTGNKBZWQHIEH-UHFFFAOYSA-N				beilstein	2038188;	;formula	C12H10
chebi:119549				(2S,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(2-pyridinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C27H31FN4O3	BCONNRULZQNARA-OSWQYVSFSA-N	InChI=1S/C27H31FN4O3/c1-18-14-32(19(2)17-33)27(34)24-12-21(20-7-6-8-22(28)11-20)13-30-26(24)35-25(18)16-31(3)15-23-9-4-5-10-29-23/h4-13,18-19,25,33H,14-17H2,1-3H3/t18-,19+,25+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO	478.559				lincs	LSM-30996;	;formula	C27H31FN4O3
chebi:111117				1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		604.781	UBYZDEGPUXBRQE-GMNHBYEWSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43	InChI=1S/C35H48N4O5/c1-24-21-39(25(2)23-40)34(41)30-20-28(37(4)5)17-18-32(30)44-26(3)12-9-10-19-43-33(24)22-38(6)35(42)36-31-16-11-14-27-13-7-8-15-29(27)31/h7-8,11,13-18,20,24-26,33,40H,9-10,12,19,21-23H2,1-6H3,(H,36,42)/t24-,25-,26+,33+/m0/s1	C35H48N4O5		chebi:24995		lincs	LSM-22560;	;formula	C35H48N4O5
chebi:106582				1-(3-fluorophenyl)-3-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C	BDMDWUGESBMSSG-XFAGBWLFSA-N	514.590	InChI=1S/C27H35FN4O5/c1-6-25(33)32-14-17(2)24(36-5)15-31(4)26(34)22-11-10-21(13-23(22)37-16-18(32)3)30-27(35)29-20-9-7-8-19(28)12-20/h7-13,17-18,24H,6,14-16H2,1-5H3,(H2,29,30,35)/t17-,18-,24-/m0/s1	C27H35FN4O5		chebi:24995		lincs	LSM-17940;	;formula	C27H35FN4O5
chebi:15423		chebi:14003	chebi:3733		clavaminic acid		clavaminic acid	198.17608	C8H10N2O4	[H][C@]12CC(=O)N1[C@H](C(O)=O)\\C(O2)=C\\CN	(2S,3Z,5S)-3-(2-aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1	GQHALSXZONOXGJ-WHJCQOFKSA-N	Clavaminic acid	Clavaminate		chebi:25384		beilstein	3610424;	;kegg	C06660;	;formula	C8H10N2O4
chebi:97747				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		COCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F	523.502	JDHDHCLBKAEOSQ-RAKJYXHLSA-N	C25H28F3N3O6	InChI=1S/C25H28F3N3O6/c1-35-9-8-29-22(33)12-17-11-19-18-10-16(6-7-20(18)37-23(19)21(13-32)36-17)31-24(34)30-15-4-2-14(3-5-15)25(26,27)28/h2-7,10,17,19,21,23,32H,8-9,11-13H2,1H3,(H,29,33)(H2,30,31,34)/t17-,19-,21-,23+/m0/s1				lincs	LSM-9126;	;formula	C25H28F3N3O6
chebi:22896				bis-L-cysteinyl L-N3'-histidino L-serinyl tetrairon tetrasulfide		tetra-mu3-sulfidobis(S-cysteinyliron)(N3'-histidinoiron)(O3-serinyliron)	bis-L-cysteinyl L-N3'-histidino L-serinyl tetrairon tetrasulfide		chebi:21137		
chebi:118284				3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]benzenesulfonamide		KSBPLIKBKJINFF-JQHSSLGASA-N	C19H27FN2O5S	C1CCN(CC1)C(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	InChI=1S/C19H27FN2O5S/c20-14-5-4-6-16(11-14)28(25,26)21-17-8-7-15(27-18(17)13-23)12-19(24)22-9-2-1-3-10-22/h4-6,11,15,17-18,21,23H,1-3,7-10,12-13H2/t15-,17+,18-/m0/s1	414.493				lincs	LSM-29733;	;formula	C19H27FN2O5S
chebi:133496				3-(omega-methylthio)alkylmalate(2-)		a 3-(omega-methylthio)alkylmalate	(CH2)n.C6H8O5S	0.0		chebi:28965		metacyc	CPD-19483;	;formula	(CH2)n.C6H8O5S;	;pmid	19597944
chebi:132129				(8S)-hepoxilin A3(1-)		C20H31O4	SGTUOBURCVMACZ-JQGBYENFSA-M	(8S)-hydroxy-(11S,12S)-hepoxilin A3(1-)	C(=C/[C@]1([C@](C/C=C\\CCCCC)(O1)[H])[H])\\[C@H](C/C=C\\CCCC(=O)[O-])O	InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17-,18-,19-/m0/s1	(8S)-hydroxy-(11S,12S)-epoxy-(5Z,9E,14Z)-icosatrienoate	(5Z,8S,9E)-8-hydroxy-10-{(2S,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,9-dienoate	335.459	(8S)-hydroxy-(11S,12S)-epoxy-(5Z,9E,14Z)-eicosatrienoate		chebi:132127		pmid	15123652	17608719;	;formula	C20H31O4
chebi:79797				17beta-Hydroxy-3-methoxyestra-1,3,5(10)-trien-16-one		C19H24O3	16-Oxoestradiol 3-methyl ether	300.39210	HYTUXCLDWATLGA-SMYFESCOSA-N	InChI=1S/C19H24O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-16,18,21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,18+,19+/m1/s1	COc1ccc2[C@H]3CC[C@]4(C)[C@@H](O)C(=O)C[C@H]4[C@@H]3CCc2c1				kegg	C15295;	;formula	C19H24O3
chebi:6099				kaempferide		1.3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4-benzopyrone	Kaempferide	SQFSKOYWJBQGKQ-UHFFFAOYSA-N	3,5,7-trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one	InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3	Kaempferol 4'-methyl ether	COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O	4'-O-Methylkaempferol	300.26288	C16H12O6	Campheride		chebi:25401	chebi:52267		wikipedia	Kaempferide;	;patent	KR20110062726;	;kegg	C10098;	;hmdb	HMDB37441;	;formula	C16H12O6;	;lipid_maps_instance	LMPK12110563;	;cas	491-54-3;	;metacyc	CPD-7252;	;reaxys	305378;	;knapsack	C00001060;	;pmid	19571393	22993853	23311465	23123452	23208771
chebi:70452				Yungensin G		800.92960	C46H56O12	DCPXDAYXKKMUTO-JJIBRWJFSA-N	CCCC(=O)c1c(O)c(Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)CCC)c2O)c(O)c(CC2=C(O)C(C)(C\\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c1O	InChI=1S/C46H56O12/c1-10-13-31(48)34-38(52)28(21-27-36(50)26-18-19-45(7,8)58-42(26)35(40(27)54)32(49)14-11-2)37(51)29(39(34)53)22-30-41(55)33(25(6)47)44(57)46(9,43(30)56)20-17-24(5)16-12-15-23(3)4/h15,17-19,50-54,56-57H,10-14,16,20-22H2,1-9H3/b24-17+				pmid	21043474;	;formula	C46H56O12
chebi:100396				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		501.575	InChI=1S/C29H31N3O5/c1-18(20-5-3-2-4-6-20)31-28(35)16-22-15-24-23-14-21(32-27(34)13-19-9-11-30-12-10-19)7-8-25(23)37-29(24)26(17-33)36-22/h2-12,14,18,22,24,26,29,33H,13,15-17H2,1H3,(H,31,35)(H,32,34)/t18-,22-,24-,26+,29+/m0/s1	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5	C29H31N3O5	XWECZACFMCVSEP-IELIKYLDSA-N				lincs	LSM-11771;	;formula	C29H31N3O5
chebi:92292				4-[(1-hydroxy-2-naphthalenyl)hydrazinylidene]-7-nitro-3-oxo-1-naphthalenesulfonic acid		C1=CC=C2C(=C1)C=CC(=C2O)NN=C3C4=C(C=C(C=C4)[N+](=O)[O-])C(=CC3=O)S(=O)(=O)O	C20H13N3O7S	InChI=1S/C20H13N3O7S/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25/h1-10,21,25H,(H,28,29,30)	439.400	HXCVORTXAHFAHC-UHFFFAOYSA-N				lincs	LSM-2354;	;formula	C20H13N3O7S
chebi:114523				2-methylbenzoic acid [(7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-ylidene)amino] ester		BPJAUPJAHPJOEU-UHFFFAOYSA-N	C15H13NO4S2	InChI=1S/C15H13NO4S2/c1-10-4-2-3-5-11(10)14(17)20-16-13-7-9-22(18,19)15-12(13)6-8-21-15/h2-6,8H,7,9H2,1H3	335.401	CC1=CC=CC=C1C(=O)ON=C2CCS(=O)(=O)C3=C2C=CS3		chebi:22723		lincs	LSM-25984;	;formula	C15H13NO4S2
chebi:114617				N-cyclohexyl-2-[[6-(4-ethoxyphenyl)-3-pyridazinyl]thio]acetamide		CCOC1=CC=C(C=C1)C2=NN=C(C=C2)SCC(=O)NC3CCCCC3	C20H25N3O2S	MYUMGRCPXLLNIV-UHFFFAOYSA-N	InChI=1S/C20H25N3O2S/c1-2-25-17-10-8-15(9-11-17)18-12-13-20(23-22-18)26-14-19(24)21-16-6-4-3-5-7-16/h8-13,16H,2-7,14H2,1H3,(H,21,24)	371.498				lincs	LSM-26079;	;formula	C20H25N3O2S
chebi:50567				levosimendan		280.28492	({4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}hydrazono)propanedintrile	WHXMKTBCFHIYNQ-SECBINFHSA-N	C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1	levosimendanum	C14H12N6O	InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m1/s1	Simdax	levosimendan		chebi:18379		beilstein	6959885;	;kegg	D04720;	;formula	C14H12N6O;	;drugbank	DB00922;	;cas	141505-33-1;	;patent	US5569657	GB2251615
chebi:126187				(6S,7R,8R)-4-[cyclopropyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(4-methoxyphenyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C24H26N2O4	406.475	WAHANFXMDDRLLD-FUPPJEDESA-N	InChI=1S/C24H26N2O4/c1-30-19-10-8-16(9-11-19)15-2-4-17(5-3-15)23-20-12-25(24(29)18-6-7-18)13-22(28)26(20)21(23)14-27/h2-5,8-11,18,20-21,23,27H,6-7,12-14H2,1H3/t20-,21+,23-/m1/s1	COC1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5CC5				lincs	LSM-37754;	;formula	C24H26N2O4
chebi:93826				benzoic acid 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl ester		CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=CC=C2	CJAVTWRYCDNHSM-UHFFFAOYSA-N	351.364	InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3	C19H20F3NO2		chebi:36054		lincs	LSM-4365;	;formula	C19H20F3NO2
chebi:103178				LSM-14523		InChI=1S/C31H38N4O6S/c1-19-15-35(20(2)17-36)31(37)29-28(25-13-9-10-14-26(25)34(29)6)24-12-8-7-11-23(24)18-40-27(19)16-33(5)42(38,39)30-21(3)32-41-22(30)4/h7-14,19-20,27,36H,15-18H2,1-6H3/t19-,20+,27+/m1/s1	594.724	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@@H](C)CO	HAVPCKYPPPKWEI-JVAFGIKQSA-N	C31H38N4O6S		chebi:46867		lincs	LSM-14523;	;formula	C31H38N4O6S
chebi:103278				LSM-14622		RQFILIGFJPUTQD-GFRNBQLOSA-N	InChI=1S/C25H28N4O4/c1-2-6-15-10-11-19-22-21(23(31)27-16-7-5-8-16)17(14-30)20(13-28(19)24(15)32)29(22)25(33)18-9-3-4-12-26-18/h2-4,6,9-12,16-17,20-22,30H,5,7-8,13-14H2,1H3,(H,27,31)/t17-,20-,21+,22+/m1/s1	CC=CC1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3C(=O)C4=CC=CC=N4)CN2C1=O)CO)C(=O)NC5CCC5	448.515	C25H28N4O4		chebi:26420	chebi:33859		lincs	LSM-14622;	;formula	C25H28N4O4
chebi:126707				2-cyclopropyl-1-[(2S,3S)-1-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		TWVMRGSVCHLTGK-GGAORHGYSA-N	394.483	C24H27FN2O2	C1CC1CC(=O)N2CC3(C2)[C@H]([C@H](N3CC4=CC(=CC=C4)F)CO)C5=CC=CC=C5	InChI=1S/C24H27FN2O2/c25-20-8-4-5-18(11-20)13-27-21(14-28)23(19-6-2-1-3-7-19)24(27)15-26(16-24)22(29)12-17-9-10-17/h1-8,11,17,21,23,28H,9-10,12-16H2/t21-,23+/m1/s1				lincs	LSM-38270;	;formula	C24H27FN2O2
chebi:98347				2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		414.471	WXYXTVXIMWIJFY-RAKJYXHLSA-N	InChI=1S/C23H27FN2O4/c1-26(2)16-6-7-20-18(9-16)19-10-17(29-21(13-27)23(19)30-20)11-22(28)25-12-14-4-3-5-15(24)8-14/h3-9,17,19,21,23,27H,10-13H2,1-2H3,(H,25,28)/t17-,19-,21-,23+/m0/s1	C23H27FN2O4	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CC(=CC=C4)F				lincs	LSM-9726;	;formula	C23H27FN2O4
chebi:126959				4-[4-[(8S,9S,10S)-10-(hydroxymethyl)-6-(3-pyridinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		BRTODLBRZJDUON-NLDZOOGBSA-N	484.634	CN(C)C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)CC5=CN=CC=C5	InChI=1S/C30H36N4O2/c1-32(2)30(36)26-13-9-24(10-14-26)23-7-11-25(12-8-23)29-27-20-33(19-22-6-5-15-31-18-22)16-3-4-17-34(27)28(29)21-35/h5-15,18,27-29,35H,3-4,16-17,19-21H2,1-2H3/t27-,28-,29+/m1/s1	C30H36N4O2				lincs	LSM-38522;	;formula	C30H36N4O2
chebi:69585				3beta,4beta,23-trihydroxy-24,30-dinor-olean-12,20(29)-dien-28-oic acid		InChI=1S/C28H42O5/c1-17-7-12-27(23(31)32)14-13-25(3)18(19(27)15-17)5-6-20-24(2)10-9-22(30)28(33,16-29)21(24)8-11-26(20,25)4/h5,19-22,29-30,33H,1,6-16H2,2-4H3,(H,31,32)/t19-,20+,21+,22-,24+,25+,26+,27-,28+/m0/s1	458.63010	C28H42O5	[H][C@@]12CC(=C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](O)(CO)[C@]3([H])CC[C@@]12C)C(O)=O	CWGWAPNPOADHFH-KZXOKDQESA-N				pmid	21954959;	;formula	C28H42O5
chebi:69788				cycloshizukaol A		YSPXFYFVBVEVBW-WCQVQBNASA-N	C32H36O8	InChI=1S/C32H36O8/c1-29(27(37)39-5)11-15-13-7-17(13)32(4)20(15)10-22(24(34)26(32)36)30(2,28(38)40-6)12-16-14-8-18(14)31(3)19(16)9-21(29)23(33)25(31)35/h9-10,13-14,17-18,25-26,35-36H,7-8,11-12H2,1-6H3/t13-,14-,17-,18-,25+,26+,29-,30-,31+,32+/m1/s1	[H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)C3=CC1=C2C[C@@](C)(C(=O)OC)C1=CC2=C(C[C@@]3(C)C(=O)OC)[C@@]3([H])C[C@@]3([H])[C@]2(C)[C@@H](O)C1=O	548.62340				pmid	21650224;	;formula	C32H36O8
chebi:101574				2-[(2R,3R,6S)-3-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		UDMIDSQAUXVXMN-KBZIOIMTSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	453.489	C24H27N3O6	InChI=1S/C24H27N3O6/c1-15(16-5-3-2-4-6-16)25-23(29)12-18-8-9-19(22(13-28)33-18)27-24(30)26-17-7-10-20-21(11-17)32-14-31-20/h2-11,15,18-19,22,28H,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t15-,18+,19+,22-/m0/s1				lincs	LSM-12937;	;formula	C24H27N3O6
chebi:124848				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		InChI=1S/C30H32F3N5O5/c1-18-15-38(19(2)17-39)28(41)24-14-23(35-27(40)20-10-12-34-13-11-20)8-9-25(24)43-26(18)16-37(3)29(42)36-22-6-4-21(5-7-22)30(31,32)33/h4-14,18-19,26,39H,15-17H2,1-3H3,(H,35,40)(H,36,42)/t18-,19+,26+/m1/s1	599.602	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	CEYHIDAYCYBVJJ-MVYHEMRASA-N	C30H32F3N5O5				lincs	LSM-36290;	;formula	C30H32F3N5O5
chebi:84782				beta-D-glucosyl-(1<->1')-N-hexadecanoylsphinganine		BLGKYYVFGMKTEZ-UKDORTLVSA-N	C16DH GlcCer	N-(hexadecanoyl)-1-beta-glucosyl-sphinganine	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC	InChI=1S/C40H79NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,37-40,42-43,45-47H,3-32H2,1-2H3,(H,41,44)/t33-,34+,35+,37+,38-,39+,40+/m0/s1	702.05720	N-[(2S,3R)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadecan-2-yl]hexadecanamide	beta-D-glucosyl-(1<->1')-N-palmitoylsphinganine	GlcCer(d18:0/16:0)	C40H79NO8		chebi:82919		formula	C40H79NO8;	;lipid_maps_instance	LMSP0501AA04
chebi:99646				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		C23H28N2O6S	InChI=1S/C23H28N2O6S/c1-32(28,29)25-16-7-8-20-18(11-16)19-12-17(30-21(14-26)23(19)31-20)13-22(27)24-10-9-15-5-3-2-4-6-15/h2-8,11,17,19,21,23,25-26H,9-10,12-14H2,1H3,(H,24,27)/t17-,19+,21+,23-/m1/s1	TVZJESBMTOHXDE-QXPQREGVSA-N	460.545	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCCC4=CC=CC=C4		chebi:35358		lincs	LSM-11025;	;formula	C23H28N2O6S
chebi:21553		chebi:44561		N-acetyl-L-glutamine		C7H12N2O4	InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1	CC(=O)N[C@@H](CCC(N)=O)C(O)=O	KSMRODHGGIIXDV-YFKPBYRVSA-N	188.18120	N~2~-acetyl-L-glutamine	NN(2)-acetyl-L-glutamine	(2S)-2-(acetylamino)-5-amino-5-oxopentanoic acid		chebi:21545	chebi:73685	chebi:17008		pdbechem	NLQ;	;hmdb	HMDB06029;	;formula	C7H12N2O4;	;cas	35305-74-9;	;patent	CN101468955;	;reaxys	1727471;	;pmid	15331932	11312773	17253138	5747861
chebi:102454				LSM-13805		CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CN=CN=C4)[C@@H]1N2C(=O)NC5=CC=CC=C5)CO	NNSFVWHQEZSLFM-LGKPFJOYSA-N	488.539	C26H28N6O4	InChI=1S/C26H28N6O4/c1-2-10-29-24(34)22-19(14-33)21-13-31-20(9-8-18(25(31)35)16-11-27-15-28-12-16)23(22)32(21)26(36)30-17-6-4-3-5-7-17/h3-9,11-12,15,19,21-23,33H,2,10,13-14H2,1H3,(H,29,34)(H,30,36)/t19-,21-,22+,23+/m1/s1				lincs	LSM-13805;	;formula	C26H28N6O4
chebi:101234				N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]-2-pyrazinecarboxamide		LUVVHBIYDBULDN-SZVBFZGTSA-N	434.511	InChI=1S/C20H26N4O5S/c1-14-3-2-4-16(11-14)30(27,28)24-17-6-5-15(29-19(17)13-25)7-8-23-20(26)18-12-21-9-10-22-18/h2-4,9-12,15,17,19,24-25H,5-8,13H2,1H3,(H,23,26)/t15-,17-,19-/m1/s1	C20H26N4O5S	CC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)C3=NC=CN=C3				lincs	LSM-12602;	;formula	C20H26N4O5S
chebi:30775		chebi:5114	chebi:24065		fluoroacetic acid		78.04242	acide-monofluoracetique	InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)	QEWYKACRFQMRMB-UHFFFAOYSA-N	HFA	Monofluoressigsaure	fluoroacetic acid	UN 2642	OC(=O)CF	C2H3FO2	Gifblaar poison	Cymonic acid	monofluoroacetic acid	Fluoroacetic acid		chebi:16277		wikipedia	Fluoroacetic_acid;	;beilstein	1739053;	;pdbechem	FAH;	;kegg	C06108;	;formula	C2H3FO2;	;gmelin	25730;	;cas	144-49-0;	;pmid	19069133	21411227	19279811	17141253	18803668	17425556;	;knapsack	C00001196;	;reaxys	1739053
chebi:118912				N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		CC(C)NC(=O)N[C@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NCCCN(C)C	C17H32N4O4	LJGUQBBKFZFLJA-SOUVJXGZSA-N	InChI=1S/C17H32N4O4/c1-12(2)19-17(24)20-14-7-6-13(25-15(14)11-22)10-16(23)18-8-5-9-21(3)4/h6-7,12-15,22H,5,8-11H2,1-4H3,(H,18,23)(H2,19,20,24)/t13-,14-,15+/m0/s1	356.461				lincs	LSM-30361;	;formula	C17H32N4O4
chebi:29159		chebi:6312	chebi:13179		Trp-tRNA(Trp)		L-Tryptophanyl-tRNA(Trp)	Trp-tRNA(Trp)	C26H31N7O11PR(C5H8O6PR)n		chebi:2651		kegg	C03512;	;formula	C26H31N7O11PR(C5H8O6PR)n
chebi:109947				LSM-21374		InChI=1S/C25H32FN3O3/c1-5-8-19-11-21-24(27-12-19)32-23(17(2)13-29(25(21)31)18(3)16-30)15-28(4)14-20-9-6-7-10-22(20)26/h5-12,17-18,23,30H,13-16H2,1-4H3/t17-,18+,23+/m0/s1	C25H32FN3O3	441.539	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)CC3=CC=CC=C3F)C)[C@H](C)CO	BFKPGMXAQGECHU-YZZKKUAISA-N				lincs	LSM-21374;	;formula	C25H32FN3O3
chebi:85146				carboxymethylcellulose		Carmellose	Carboxymethyl cellulose	Carboximethylcellulosum	carmellosum	carmelosa	croscarmelosa	Glycolic acid cellulose ether	croscarmellose	Carboxymethylcellulosum	Celluloseglycolic acid	CMC	croscarmellosum		chebi:63436		wikipedia	Carboxymethylcellulose;	;kegg	D07622;	;formula	;	;cas	9000-11-7;	;pmid	25605426	25498671	25444812	25515526;	;reaxys	11312318	8189711
chebi:87743				(R)-warfarin(1-)		2-oxo-3-[(1R)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate	307.321	PJVWKTKQMONHTI-OAHLLOKOSA-M	InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/p-1/t15-/m1/s1	C19H15O4	C1=CC=CC2=C1C(=C(C(O2)=O)[C@H](CC(C)=O)C3=CC=CC=C3)[O-]				formula	C19H15O4
chebi:91433				3-(4-quinolinylmethylamino)-N-[4-(trifluoromethoxy)phenyl]-2-thiophenecarboxamide		443.443	FGTCROZDHDSNIO-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=CC=N2)CNC3=C(SC=C3)C(=O)NC4=CC=C(C=C4)OC(F)(F)F	InChI=1S/C22H16F3N3O2S/c23-22(24,25)30-16-7-5-15(6-8-16)28-21(29)20-19(10-12-31-20)27-13-14-9-11-26-18-4-2-1-3-17(14)18/h1-12,27H,13H2,(H,28,29)	C22H16F3N3O2S				lincs	LSM-1179;	;formula	C22H16F3N3O2S
chebi:128122				4-(dimethylamino)-N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		InChI=1S/C32H50N4O7S2/c1-23-20-36(24(2)22-37)32(39)27-19-26(33-45(40,41)31-13-10-18-44-31)14-15-28(27)43-25(3)11-7-8-17-42-29(23)21-35(6)30(38)12-9-16-34(4)5/h10,13-15,18-19,23-25,29,33,37H,7-9,11-12,16-17,20-22H2,1-6H3/t23-,24+,25-,29-/m0/s1	YRAOJEGTHQJVGH-JLMYGFKKSA-N	C32H50N4O7S2	666.895	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C		chebi:24995		lincs	LSM-39677;	;formula	C32H50N4O7S2
chebi:31232				Aranidipine		C19H20N2O7	Aranidipine	Sapresta (TN)				cas	86780-90-7;	;kegg	D01562;	;formula	C19H20N2O7
chebi:34419				4-Hydroxy-3,5-dichlorobiphenyl		Oc1c(Cl)cc(cc1Cl)-c1ccccc1	HHFXDKAXCKUSIV-UHFFFAOYSA-N	InChI=1S/C12H8Cl2O/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7,15H	3,5-Dichloro-4-hydroxybiphenyl	C12H8Cl2O	4-Hydroxy-3,5-dichlorobiphenyl	239.098		chebi:23697		cas	1137-59-3;	;kegg	C14371;	;formula	C12H8Cl2O
chebi:17704		chebi:2891	chebi:22666	chebi:13863		aspulvinone E		C17H12O5	Aspulvinone E	296.27418	4-hydroxy-5-(4-hydroxybenzylidene)-3-(4-hydroxyphenyl)furan-2(5H)-one	InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/b14-9-	BNNVVTQUWNGKPH-ZROIWOOFSA-N	Oc1ccc(cc1)\\C=C1OC(=O)C(=C/1O)c1ccc(O)cc1		chebi:22669		cas	49637-60-7;	;kegg	C02006;	;formula	C17H12O5
chebi:83507				N-ethylperfluorooctane sulfonamidoacetic acid		CCN(CC(O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	InChI=1S/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32)	2-(N-ethyl-perfluorooctane sulfonamido) acetic acid	585.23400	CKRXVVGETMYFIO-UHFFFAOYSA-N	C12H8F17NO4S		chebi:35358	chebi:25384		cas	2991-50-6;	;reaxys	1811212;	;formula	C12H8F17NO4S
chebi:96867				(8S,9R)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)[C@H](C)CO	C25H37N5O5	InChI=1S/C25H37N5O5/c1-18-13-29(19(2)16-31)25(32)5-4-8-30-21(12-26-27-30)17-35-24(18)15-28(3)14-20-6-7-22-23(11-20)34-10-9-33-22/h6-7,11-12,18-19,24,31H,4-5,8-10,13-17H2,1-3H3/t18-,19+,24-/m0/s1	KKGFASYBCNAVFA-GLDPYIMESA-N	487.593		chebi:24995		lincs	LSM-8246;	;formula	C25H37N5O5
chebi:69475				TAN-931		302.23570	OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2O)c(C=O)c1	Tan 931	4-(2,6-dihydroxybenzoyl)-3-formyl-5-hydroxybenzoic acid	InChI=1S/C15H10O7/c16-6-8-4-7(15(21)22)5-11(19)12(8)14(20)13-9(17)2-1-3-10(13)18/h1-6,17-19H,(H,21,22)	INVAPAXTQZQLGN-UHFFFAOYSA-N	C15H10O7		chebi:22726	chebi:22698	chebi:22723		cas	127448-92-4;	;patent	EP0342665;	;pmid	21879714	2071487	2071488;	;formula	C15H10O7;	;reaxys	21878450
chebi:65735				dehydrodiconiferyl dibenzoate		C34H30O8	VSDDOTKKJQUPSV-MDZDMXLPSA-N	InChI=1S/C34H30O8/c1-38-29-20-25(15-16-28(29)35)31-27(21-41-34(37)24-13-7-4-8-14-24)26-18-22(19-30(39-2)32(26)42-31)10-9-17-40-33(36)23-11-5-3-6-12-23/h3-16,18-20,27,31,35H,17,21H2,1-2H3/b10-9+	COc1cc(ccc1O)C1Oc2c(OC)cc(\\C=C\\COC(=O)c3ccccc3)cc2C1COC(=O)c1ccccc1	rac-(2E)-3-{3-[(benzoyloxy)methyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl}prop-2-en-1-yl benzoate	(2E)-3-{3-[(benzoyloxy)methyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl}prop-2-en-1-yl benzoate	566.59720		chebi:35618	chebi:36054		pmid	12502338;	;formula	C34H30O8;	;reaxys	9454646
chebi:37816				cyclononyne		C9H14	C1CCCC#CCCC1	cyclononyne	WXUICIMSUQBFMI-UHFFFAOYSA-N	InChI=1S/C9H14/c1-2-4-6-8-9-7-5-3-1/h1-7H2	122.20746		chebi:33648		cas	6573-52-0;	;beilstein	1920441;	;formula	C9H14
chebi:17068		chebi:20381	chebi:11996	chebi:1844		3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA		C31H46N7O20P3S	COc1cc(ccc1O)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)propionyl-CoA	SDNPOBCYTJKZSD-XWQDBIPASA-N	961.71940	InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18?,20-,24-,25-,26+,30-/m1/s1	4-Hydroxy-3-methoxyphenyl-beta-hydroxypropionyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:20081		kegg	C07303;	;formula	C31H46N7O20P3S
chebi:5240				Gaillardin		CC(=O)O[C@H]1C[C@@](C)(O)[C@@H]2C[C@H]3[C@@H](OC(=O)C3=C)C=C(C)[C@@H]12	InChI=1S/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3/t11-,12-,13+,14+,15-,17-/m1/s1	C17H22O5	UTPGJEROJZHISI-DFGCRIRUSA-N	306.354	Gaillardin		chebi:37667		cas	14682-46-3;	;kegg	C09455;	;knapsack	C00003288;	;formula	C17H22O5
chebi:116450				N-methyl-N-(3-pyridinylmethyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-3-isoxazolecarboxamide		MPDNXORLVWKNOG-UHFFFAOYSA-N	377.437	InChI=1S/C22H23N3O3/c1-25(14-16-5-4-10-23-13-16)22(26)21-12-20(28-24-21)15-27-19-9-8-17-6-2-3-7-18(17)11-19/h4-5,8-13H,2-3,6-7,14-15H2,1H3	C22H23N3O3	CN(CC1=CN=CC=C1)C(=O)C2=NOC(=C2)COC3=CC4=C(CCCC4)C=C3				lincs	LSM-27904;	;formula	C22H23N3O3
chebi:58760				demethylsulochrin(1-)		InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)/p-1	XMNMFMYKFRXRFH-UHFFFAOYSA-M	2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate	317.27020	C16H13O7	COc1cc(O)cc(C([O-])=O)c1C(=O)c1c(O)cc(C)cc1O		chebi:36059		formula	C16H13O7
chebi:78133				fatty alcohol 14:0		fatty alcohol 14:0	C14H30O	O[*]	214.38740		chebi:24026		formula	C14H30O
chebi:66706				7-methoxypraecansone B		InChI=1S/C23H24O5/c1-23(2)12-11-16-19(28-23)14-20(26-4)21(22(16)27-5)17(24)13-18(25-3)15-9-7-6-8-10-15/h6-14H,1-5H3/b18-13-	CO\\C(=C/C(=O)c1c(OC)cc2OC(C)(C)C=Cc2c1OC)c1ccccc1	C23H24O5	7,2',6'-trimethoxy-6'',6''-dimethylpyrano-(3',4':2'',3'')-chalcone	KLIBVTLWIJEYNK-AQTBWJFISA-N	380.43370	(2Z)-1-(5,7-dimethoxy-2,2-dimethyl-2H-chromen-6-yl)-3-methoxy-3-phenylprop-2-en-1-one		chebi:23086	chebi:47985		lipid_maps_instance	LMPK12120394;	;reaxys	5139778;	;formula	C23H24O5;	;pmid	14510596
chebi:120976				5-phenyl-2-(1,1,1-trifluoro-3-methoxy-3-oxopropan-2-ylidene)-1,3-oxathiole-4-carboxylic acid ethyl ester		SOIAWOQSOUAHMP-UHFFFAOYSA-N	CCOC(=O)C1=C(OC(=C(C(=O)OC)C(F)(F)F)S1)C2=CC=CC=C2	C16H13F3O5S	374.333	InChI=1S/C16H13F3O5S/c1-3-23-14(21)12-11(9-7-5-4-6-8-9)24-15(25-12)10(13(20)22-2)16(17,18)19/h4-8H,3H2,1-2H3		chebi:36087		lincs	LSM-32419;	;formula	C16H13F3O5S
chebi:77438				11-methyldodecan-1-ol		11-methyldodecan-1-ol	isotridecanol	200.36080	C13H28O	11-methyldodecanol	InChI=1S/C13H28O/c1-13(2)11-9-7-5-3-4-6-8-10-12-14/h13-14H,3-12H2,1-2H3	Isotridecyl alcohol	CC(C)CCCCCCCCCCO	XUJLWPFSUCHPQL-UHFFFAOYSA-N	isotridecan-1-ol		chebi:77396	chebi:78132		cas	27458-92-0;	;reaxys	1740018;	;formula	C13H28O;	;pmid	20659641
chebi:29573				Deoxyanisatin		312.316	InChI=1S/C15H20O7/c1-7-3-8(16)15(20)13(7)4-9(22-10(17)5-13)12(2,19)14(15)6-21-11(14)18/h7-9,16,19-20H,3-6H2,1-2H3/t7-,8-,9?,12+,13-,14+,15-/m1/s1	C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(COC3=O)[C@@](C)(O)[C@H]3C[C@@]12CC(=O)O3	C15H20O7	LHLMFHLJVCWKPV-LOYGANHASA-N	Deoxyanisatin		chebi:18946		kegg	C12076;	;formula	C15H20O7
chebi:80241				Protein-omega-N-(ADP-D-ribosyl)-L-arginine		740.51090	Protein-Nomega-(ADP-D-ribosyl)-L-arginine	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](NC(=N)NCCC[C@H](NC([*])=O)C(=O)N[*])[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	Nomega-(ADP-D-ribosyl)-protein-L-arginine	C22H34N10O15P2				kegg	C16011;	;formula	C22H34N10O15P2
chebi:84048				resveratrol sulfate		resveratrol-sulfates	C14H12O6S	resveratrol sulfates	308.30600	resveratrol-sulfate		chebi:37919		formula	C14H12O6S
chebi:16308		chebi:15129	chebi:26813	chebi:9315	chebi:15130		sucrose 6(F)-phosphate		OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	beta-D-Fructofuranosyl-6-O-phosphono-alpha-D-glucopyranoside	Sucrose 6-phosphate	PJTTXANTBQDXME-UGDNZRGBSA-N	InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1	6-O-phosphono-beta-D-fructofuranosyl alpha-D-glucopyranoside	6-Phosphosucrose	C12H23O14P	sugar 1-phosphate	6-O-Phosphonosucrose	422.27640	Sucrose 6F-phosphate				pdbechem	SUP;	;kegg	C02591	G10508;	;formula	C12H23O14P
chebi:102854				2-[(1S,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		410.507	InChI=1S/C24H30N2O4/c1-15(16-7-5-4-6-8-16)25-23(28)13-18-12-20-19-11-17(26(2)3)9-10-21(19)30-24(20)22(14-27)29-18/h4-11,15,18,20,22,24,27H,12-14H2,1-3H3,(H,25,28)/t15-,18+,20-,22-,24+/m0/s1	LSNSUZUVRXFZLV-AUPQHMSCSA-N	C24H30N2O4	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)N(C)C				lincs	LSM-14200;	;formula	C24H30N2O4
chebi:118921				3,5-dichloro-N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]ethyl]benzamide		C22H25Cl2N3O4	InChI=1S/C22H25Cl2N3O4/c23-15-9-14(10-16(24)11-15)22(30)26-8-6-18-4-5-19(20(13-28)31-18)27-21(29)12-17-3-1-2-7-25-17/h1-3,7,9-11,18-20,28H,4-6,8,12-13H2,(H,26,30)(H,27,29)/t18-,19+,20-/m1/s1	C1C[C@@H]([C@H](O[C@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NC(=O)CC3=CC=CC=N3	KCRDNBZRFZAOKR-HSALFYBXSA-N	466.358				lincs	LSM-30370;	;formula	C22H25Cl2N3O4
chebi:28287		chebi:9792	chebi:22085		alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer		alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	(Gal)3 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1	N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	1324.39020	C57H99N2O32R	alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer	Type IB glycolipid	alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer	N-[(2S,3R,4E)-1-{[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide		chebi:24121	chebi:36642		kegg	G00039	C06130;	;pmid	3392043	1373469;	;formula	C57H99N2O32R
chebi:76756				N-2-hydroxylignoceroylsphingosine		N-(2-hydroxytetracosanoyl)-4-sphingenine	N-2-hydroxytetracosanoyl ceramide	CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCCCCC	N-2-hydroxytetracosanoylsphingosine	2-OH-C24 :0 Ceramide	666.11270	WAYLDHLWVYQNSQ-KEFDUYNTSA-N	C42H83NO4	N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide	Cer(d18:1/24:0(2OH))	N-2-cerabronoylsphingosine	InChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,39-41,44-46H,3-33,35,37-38H2,1-2H3,(H,43,47)/b36-34+/t39-,40+,41?/m0/s1		chebi:16456		reaxys	22207341;	;formula	C42H83NO4
chebi:90051				TG(16:1(9Z)/16:1(9Z)/18:1(9Z))[iso3]		Tracylglycerol(16:1n7/16:1n7/18:1n9)	UFHNZOACKFBCOM-YXKNDSBASA-N	TAG(16:1/16:1/18:1)	InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h20-21,23-26,50H,4-19,22,27-49H2,1-3H3/b23-20-,24-21-,26-25-/t50-/m1/s1	Tracylglycerol(16:1w7/16:1w7/18:1w9)	(2R)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate	Tracylglycerol(50:3)	1-Palmitoleoyl-2-palmitoleoyl-3-oleoyl-glycerol	Triacylglycerol	Tracylglycerol(16:1/16:1/18:1)	TG(16:1n7/16:1n7/18:1n9)	TAG(16:1n7/16:1n7/18:1n9)	TAG(16:1w7/16:1w7/18:1w9)	829.328	C53H96O6	TG(50:3)	TG(16:1/16:1/18:1)	O([C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCC)C(=O)CCCCCCC/C=C\\CCCCCC	Triglyceride	TG(16:1w7/16:1w7/18:1w9)	TAG(50:3)		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05433;	;metacyc	Triacylglycerols;	;formula	C53H96O6;	;pmid	20671299
chebi:29202				isocyanic acid		methenamide	isocyansaeure	oxidoazanediidocarbon	CHNO	OWIKHYCFFJSOEH-UHFFFAOYSA-N	ICA	carbimide	isozyansaeure	hydrogen isocyanate	HN=C=O	HNCO	isocyanic acid	[C(NH)O]	43.02478	N=C=O	InChI=1S/CHNO/c2-1-3/h2H				beilstein	1616281;	;formula	CHNO;	;gmelin	840;	;cas	75-13-8;	;reaxys	1616281;	;pmid	977566	19494520	26760716	26124058
chebi:88868				Phenylglyoxal		C1=CC=C(C=C1)C(C=O)=O	C8H6O2	134.132	OJUGVDODNPJEEC-UHFFFAOYSA-N	InChI=1S/C8H6O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6H	2-oxo-2-phenylacetaldehyde		chebi:25973		hmdb	HMDB61916;	;pmid	19167006;	;formula	C8H6O2
chebi:102231				LSM-13587		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C33H39N3O6S/c1-22-18-36(23(2)20-37)33(38)32-31(26-14-8-9-15-27(26)35(32)4)25-13-7-6-12-24(25)21-42-29(22)19-34(3)43(39,40)30-17-11-10-16-28(30)41-5/h6-17,22-23,29,37H,18-21H2,1-5H3/t22-,23+,29+/m1/s1	VHDWJFVGOVHSLC-AFKLWXAFSA-N	C33H39N3O6S	605.747		chebi:46867		lincs	LSM-13587;	;formula	C33H39N3O6S
chebi:82341				Methylazoxymethanol acetate		CC(=O)OC\\N=[N+](\\C)[O-]	InChI=1S/C4H8N2O3/c1-4(7)9-3-5-6(2)8/h3H2,1-2H3/b6-5-	132.11790	C4H8N2O3	BELPJCDYWUCHKF-WAYWQWQTSA-N				cas	592-62-1;	;kegg	C19258;	;formula	C4H8N2O3
chebi:15583		chebi:10971	chebi:308	chebi:18648		(R)-2-ethylmalic acid		162.14060	(R)-2-ethylmalate	(R)-2-ethylmalic acid	(2R)-2-ethyl-2-hydroxybutanedioic acid	C6H10O5	YVYGHRNLPUMVBU-ZCFIWIBFSA-N	(R)-2-Ethylmalate	CC[C@@](O)(CC(O)=O)C(O)=O	InChI=1S/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/t6-/m1/s1		chebi:50263		kegg	C02488;	;formula	C6H10O5
chebi:70934				N-(2-hydroxytricosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		4-hydroxy-N-(2-hydroxytricosanoyl)-15-methylhexadecasphinganine-1-phosphocholine	InChI=1S/C45H93N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-43(49)45(51)46-41(39-55-56(52,53)54-38-37-47(4,5)6)44(50)42(48)35-32-29-26-24-23-25-28-31-34-40(2)3/h40-44,48-50H,7-39H2,1-6H3,(H-,46,51,52,53)/t41-,42+,43?,44-/m0/s1	CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	C45H93N2O8P	821.20230	ZZNZVGLAJBOMHN-GJMRQECBSA-N		chebi:70776		formula	C45H93N2O8P
chebi:60005				3-amino-4-hydroxybenzoate		3-amino-4-hydroxybenzoate	InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)/p-1	3-amino-4-hydroxybenzoate anion	C7H6NO3	152.12740	MRBKRZAPGUCWOS-UHFFFAOYSA-M	Nc1cc(ccc1O)C([O-])=O		chebi:25388	chebi:63473		formula	C7H6NO3
chebi:100318				LSM-11693		InChI=1S/C34H38N4O6/c1-21-16-38(22(2)18-39)33(40)32-31(26-11-7-8-12-27(26)37(32)4)25-10-6-5-9-23(25)19-42-30(21)17-36(3)34(41)35-24-13-14-28-29(15-24)44-20-43-28/h5-15,21-22,30,39H,16-20H2,1-4H3,(H,35,41)/t21-,22-,30-/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)C6=CC=CC=C6N2C)[C@@H](C)CO	598.690	KFLLAZWDLYDTFJ-PWWNZBMUSA-N	C34H38N4O6		chebi:46867		lincs	LSM-11693;	;formula	C34H38N4O6
chebi:112378				2-[5-(4-chlorophenyl)-1,3,5-dithiazinan-2-ylidene]-2-diethoxyphosphorylacetonitrile		ZALVDCZZODGNLH-UHFFFAOYSA-N	CCOP(=O)(C(=C1SCN(CS1)C2=CC=C(C=C2)Cl)C#N)OCC	404.874	InChI=1S/C15H18ClN2O3PS2/c1-3-20-22(19,21-4-2)14(9-17)15-23-10-18(11-24-15)13-7-5-12(16)6-8-13/h5-8H,3-4,10-11H2,1-2H3	C15H18ClN2O3PS2		chebi:23665		lincs	LSM-23790;	;formula	C15H18ClN2O3PS2
chebi:113526				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3C)[C@H](C)CO	InChI=1S/C24H37N5O3/c1-18-8-5-6-9-21(18)14-27(4)15-23-19(2)13-28(20(3)16-30)24(31)10-7-11-29-22(17-32-23)12-25-26-29/h5-6,8-9,12,19-20,23,30H,7,10-11,13-17H2,1-4H3/t19-,20-,23-/m1/s1	C24H37N5O3	443.583	UFUZIZHGCRPPRZ-TXTKFYIRSA-N		chebi:24995		lincs	LSM-24933;	;formula	C24H37N5O3
chebi:49985				monoatomic xenon		Xe				formula	Xe
chebi:72551				Ins-1-P-Cer(d18:0/28:0)(1-)		inositol-P-ceramide-A (18:0/28:0)	OVFIDFVVVDQFRV-OSOATLSDSA-M	inositol-P-ceramide-A (C28)	949.34860	IPC-1 (C28)	InChI=1S/C52H104NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-46(55)53-44(45(54)41-39-37-35-33-31-29-16-14-12-10-8-6-4-2)43-63-65(61,62)64-52-50(59)48(57)47(56)49(58)51(52)60/h44-45,47-52,54,56-60H,3-43H2,1-2H3,(H,53,55)(H,61,62)/p-1/t44-,45+,47-,48-,49+,50+,51+,52-/m0/s1	IPC-A 18:0/28:0	(2S,3R)-3-hydroxy-2-(octacosanoylamino)octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	C52H103NO11P	IPC-A (C28)		chebi:64941		formula	C52H103NO11P
chebi:131984				PC(22:4/0:0)		[C@@H](COC(=O)*)(COP(OCC[N+](C)(C)C)(=O)[O-])O	571.727	C30H54NO7P		chebi:91312		formula	C30H54NO7P
chebi:68162				(+)-(8S,8'R)-4-hydroxy-3,3',4',5'-tetramethoxylignan		HDQFIVFINXJTNV-LSDHHAIUSA-N	4-[(2S,3R)-2,3-dimethyl-4-(3,4,5-trimethoxyphenyl)butyl]-2-methoxyphenol	C22H30O5	374.47060	InChI=1S/C22H30O5/c1-14(9-16-7-8-18(23)19(11-16)24-3)15(2)10-17-12-20(25-4)22(27-6)21(13-17)26-5/h7-8,11-15,23H,9-10H2,1-6H3/t14-,15+/m0/s1	COc1cc(C[C@H](C)[C@H](C)Cc2cc(OC)c(OC)c(OC)c2)ccc1O		chebi:51683		pmid	21627109;	;formula	C22H30O5;	;reaxys	21646971
chebi:55498				ceftizoxime(1-)		382.39500	C13H12N5O5S2	NNULBSISHYWZJU-LLKWHZGFSA-M	InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/p-1/b17-7-/t8-,11-/m1/s1	[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O	7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2,3-didehydropenam-2-carboxylate		chebi:35757		beilstein	8449783;	;formula	C13H12N5O5S2
chebi:32543				kansosamine		C8H17NO4	[H][C@@](C)(O)[C@]([H])(N)[C@@](C)(O)[C@@]([H])(OC)C=O	4-amino-4,6-dideoxy-3-C-methyl-2-O-methyl-L-mannose	191.22492	4,6-dideoxy-3-C-methyl-2-O-methyl-L-mannose	InChI=1S/C8H17NO4/c1-5(11)7(9)8(2,12)6(4-10)13-3/h4-7,11-12H,9H2,1-3H3/t5-,6-,7-,8-/m0/s1	VYVWNADPXPVZPS-XAMCCFCMSA-N				formula	C8H17NO4
chebi:33685				dihelium		helium dimer	dihelium	He2	GHVQTHCLRQIINU-UHFFFAOYSA-N	InChI=1S/He2/c1-2	8.00520	[He][He]		chebi:33687		cas	12184-98-4;	;gmelin	48;	;formula	He2
chebi:67698				(-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-3-cinnamoyloxylathyra-6,12-diene-5,15-diol-14-one		464.59310	(1aR,2E,4aR,6S,7S,7aS,9Z,11aS)-4a,8-dihydroxy-1,1,3,6,9-pentamethyl-4-oxo-1a,4,4a,5,6,7,7a,8,11,11a-decahydro-1H-cyclopenta[a]cyclopropa[f][11]annulen-7-yl (2E)-3-phenylprop-2-enoate	InChI=1S/C29H36O5/c1-17-11-13-21-22(28(21,4)5)15-18(2)27(32)29(33)16-19(3)26(24(29)25(17)31)34-23(30)14-12-20-9-7-6-8-10-20/h6-12,14-15,19,21-22,24-26,31,33H,13,16H2,1-5H3/b14-12+,17-11-,18-15+/t19-,21-,22+,24-,25-,26-,29+/m0/s1	C[C@H]1C[C@@]2(O)[C@H]([C@H]1OC(=O)\\C=C\\c1ccccc1)[C@@H](O)\\C(C)=C/C[C@H]1[C@@H](\\C=C(C)\\C2=O)C1(C)C	BFKWILVOTONIQI-NXMQWNJLSA-N	C29H36O5		chebi:36087		reaxys	21556531;	;formula	C29H36O5;	;pmid	21534583
chebi:79168				(2E)-15-hydroxypentadec-2-enoic acid		256.38100	C15H28O3	trans-15-hydroxypentadec-2-enoic acid	OCCCCCCCCCCCC\\C=C\\C(O)=O	(2E)-15-hydroxypentadec-2-enoic acid	ZVRQKBZSJNBTCW-ACCUITESSA-N	InChI=1S/C15H28O3/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(17)18/h11,13,16H,1-10,12,14H2,(H,17,18)/b13-11+		chebi:15904	chebi:79020	chebi:10615	chebi:131869	chebi:59202		reaxys	18655790;	;formula	C15H28O3
chebi:63596				5-[(1-phenylcyclohexyl)amino]pentanoic acid		5-(1-Phenylcyclohexylamino)valeric acid	PCHP	5-[N-(1'-phenylcyclohexyl)amino]pentanoic acid	5-Pchap	OC(=O)CCCCNC1(CCCCC1)c1ccccc1	C17H25NO2	5-[(1-phenylcyclohexyl)amino]pentanoic acid	RZGZMLICFFEUIQ-UHFFFAOYSA-N	InChI=1S/C17H25NO2/c19-16(20)11-5-8-14-18-17(12-6-2-7-13-17)15-9-3-1-4-10-15/h1,3-4,9-10,18H,2,5-8,11-14H2,(H,19,20)	275.38590				cas	77160-83-9;	;pmid	8371148;	;formula	C17H25NO2;	;reaxys	5282428
chebi:129361				[(1R)-1'-[(4-chlorophenyl)methyl]-7-methoxy-9-methyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C25H30ClN3O2	InChI=1S/C25H30ClN3O2/c1-28-22-13-19(31-2)7-8-20(22)23-24(28)21(15-30)27-16-25(23)9-11-29(12-10-25)14-17-3-5-18(26)6-4-17/h3-8,13,21,27,30H,9-12,14-16H2,1-2H3/t21-/m0/s1	MPBINKULMNZBIT-NRFANRHFSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CCN(CC4)CC5=CC=C(C=C5)Cl)CO	439.978				lincs	LSM-40912;	;formula	C25H30ClN3O2
chebi:110754				N-[(5S,6S,9R)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H33F2N3O4/c1-16-12-31(13-19-10-20(27)6-9-23(19)28)17(2)15-35-24-11-21(29-18(3)32)7-8-22(24)26(33)30(4)14-25(16)34-5/h6-11,16-17,25H,12-15H2,1-5H3,(H,29,32)/t16-,17+,25+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=C(C=CC(=C3)F)F	C26H33F2N3O4	489.556	BJYPLSOQEPUFOR-RJYGXOMWSA-N		chebi:24995		lincs	LSM-22198;	;formula	C26H33F2N3O4
chebi:126265				(8S,9R,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		464.576	InChI=1S/C27H33FN4O2/c1-30(2)15-7-8-20-11-13-21(14-12-20)26-24-18-31(16-5-6-17-32(24)25(26)19-33)27(34)29-23-10-4-3-9-22(23)28/h3-4,9-14,24-26,33H,5-6,15-19H2,1-2H3,(H,29,34)/t24-,25+,26-/m1/s1	C27H33FN4O2	UHSGINZYOHEQBA-UODIDJSMSA-N	CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4F				lincs	LSM-37831;	;formula	C27H33FN4O2
chebi:109307				4-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-1-piperazinecarboxylic acid ethyl ester		C15H19N3O6S	369.395	InChI=1S/C15H19N3O6S/c1-2-23-15(20)17-5-7-18(8-6-17)25(21,22)11-3-4-12-13(9-11)24-10-14(19)16-12/h3-4,9H,2,5-8,10H2,1H3,(H,16,19)	CCOC(=O)N1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)NC(=O)CO3	DLDSJSUYAFFPOP-UHFFFAOYSA-N				lincs	LSM-20705;	;formula	C15H19N3O6S
chebi:57462				leukotriene E4(1-)		leukotriene E4	InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/p-1/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1	438.60100	OTZRAYGBFWZKMX-FRFVZSDQSA-M	leukotriene E4 anion	S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteinium	C23H36NO5S	(5S,6R,7E,9E,11Z,14Z)-6-(cysteinium-S-yl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid	CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O		chebi:62942	chebi:35693		formula	C23H36NO5S
chebi:124919				(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol		InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17?,19?,22-,25-,26-,29-/m1/s1	CC(C)N(C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O)C4CC(C4)CCC5=NC6=C(N5)C=C(C=C6)C(C)(C)C	LXFOLMYKSYSZQS-XKHGBIBOSA-N	562.707	C30H42N8O3		chebi:36988		lincs	LSM-36363;	;formula	C30H42N8O3
chebi:101649				(2S,3S,3aR,9bR)-N-(2,3-dihydro-1H-inden-2-yl)-3-(hydroxymethyl)-1-methyl-6-oxo-7-(5-pyrimidinyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C26H27N5O3/c1-30-23-20(12-31-22(23)7-6-19(26(31)34)17-10-27-14-28-11-17)21(13-32)24(30)25(33)29-18-8-15-4-2-3-5-16(15)9-18/h2-7,10-11,14,18,20-21,23-24,32H,8-9,12-13H2,1H3,(H,29,33)/t20-,21-,23+,24-/m0/s1	DWBOFDUJFWPQPT-ZQRMPTRQSA-N	457.525	CN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CN=CN=C4)[C@@H]([C@H]1C(=O)NC5CC6=CC=CC=C6C5)CO	C26H27N5O3		chebi:22475		lincs	LSM-13012;	;formula	C26H27N5O3
chebi:79703				5alpha,17alpha-Pregn-2-en-20-yn-17-ol acetate		C23H32O2	CC(=O)O[C@]1(CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C)C#C	17alpha-Ethynyl-5alpha-androst-2-en 17beta-acetate	InChI=1S/C23H32O2/c1-5-23(25-16(2)24)15-12-20-18-10-9-17-8-6-7-13-21(17,3)19(18)11-14-22(20,23)4/h1,6-7,17-20H,8-15H2,2-4H3/t17-,18-,19+,20+,21+,22+,23+/m1/s1	SQRBBVVZRKZEPF-OWNQEUAMSA-N	340.49900				cas	124-85-6;	;kegg	C15186;	;formula	C23H32O2
chebi:104658				4-(dimethylamino)-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		ZCLFEQBFHRMJFK-WASVBOSJSA-N	C34H53N5O5	611.816	InChI=1S/C34H53N5O5/c1-25-21-39(26(2)24-40)34(42)30-20-29(36-33(41)11-9-18-37(4)5)12-13-31(30)44-27(3)10-7-8-19-43-32(25)23-38(6)22-28-14-16-35-17-15-28/h12-17,20,25-27,32,40H,7-11,18-19,21-24H2,1-6H3,(H,36,41)/t25-,26-,27+,32-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3		chebi:24995		lincs	LSM-16021;	;formula	C34H53N5O5
chebi:16428		chebi:1814	chebi:20350	chebi:11980		4-coumaroylshikimic acid		GVECSFFLZYNEBO-PDXJTRCTSA-N	trans-5-O-(4-Coumaroyl)shikimate	O[C@@H]1C=C(C[C@@H](OC(=O)\\C=C\\c2ccc(O)cc2)[C@@H]1O)C(O)=O	320.29404	C16H16O7	4-Coumaroylshikimate	trans-5-O-(4-coumaroyl)shikimate	InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15-/m1/s1	(3R,4R,5R)-3,4-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohex-1-ene-1-carboxylic acid		chebi:79020	chebi:23483		kegg	C02947;	;formula	C16H16O7
chebi:119277				LSM-30726		InChI=1S/C32H38N4O3/c1-22-17-36(23(2)20-37)32(38)31-30(27-11-7-8-12-28(27)35(31)4)26-10-6-5-9-25(26)21-39-29(22)19-34(3)18-24-13-15-33-16-14-24/h5-16,22-23,29,37H,17-21H2,1-4H3/t22-,23+,29+/m0/s1	VVAFPBTXPBKEIX-QFWOEDSFSA-N	526.670	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=NC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	C32H38N4O3		chebi:46867		lincs	LSM-30726;	;formula	C32H38N4O3
chebi:75556				7-O-[beta-D-arabinopyranosyl-(1->6)-beta-D-glucosyl]apigenin		O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	apigenin 7-O-arabinosylglucoside	564.49210	5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-beta-D-arabinopyranosyl-beta-D-glucopyranoside	FKLICTGYYKTNMS-IGVLBNGYSA-N	InChI=1S/C26H28O14/c27-11-3-1-10(2-4-11)16-7-14(29)19-13(28)5-12(6-17(19)39-16)38-26-24(35)22(33)21(32)18(40-26)9-37-25-23(34)20(31)15(30)8-36-25/h1-7,15,18,20-28,30-35H,8-9H2/t15-,18-,20-,21-,22+,23+,24-,25+,26-/m1/s1	C26H28O14				formula	C26H28O14
chebi:61576		chebi:90263		alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		asialo FucGM1	C51H89N2O27R	1162.252	O[C@H]1[C@H](O[C@@H](O[C@@H]2[C@H]([C@H](O[C@@H]3[C@H](O)[C@H]([C@H](O[C@@H]4[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]4O)O)CO)O[C@@H]3CO)O)O[C@H](CO)[C@@H]2O)NC(C)=O)[C@@H]([C@H]1O)O[C@@H]5O[C@H]([C@H]([C@H]([C@@H]5O)O)O)C)CO	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphing-4-enine	IV2Fuc-Gg4-Cer	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine	N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	fucosyl asialo-GM1 (d18:1)	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-acylsphing-4-enine	alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-beta-D-N-acetylgalactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	(Gal)2 (GalNAc)1 (Glc)1 (LFuc)1 (Cer)1		chebi:24121	chebi:90262		kegg	G00476;	;pmid	8905401;	;formula	C51H89N2O27R	1162.252
chebi:63998				19-HETE		C20H32O3	(all-cis)-19-hydroxy-5,8,11,14-eicosatetraenoic acid	(all-cis)-19-hydroxy-5,8,11,14-icosatetraenoic acid	19-hydroxyarachidonic acid	320.46630	19-hydroxy-5Z,8Z,11Z,14Z-icosatetraenoic acid	(5Z,8Z,11Z,14Z)-19-hydroxy-5,8,11,14-icosatetraenoic acid	CC(O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O	InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10-	XFUXZHQUWPFWPR-TWVHMNNTSA-N	19-hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid	(5Z,8Z,11Z,14Z)-19-hydroxy-5,8,11,14-eicosatetraenoic acid		chebi:36275		cas	79551-85-2;	;reaxys	3059697;	;formula	C20H32O3
chebi:107351				N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide		PYQWSUQYZGASHS-UHFFFAOYSA-N	CC(=NNC(=O)C1=CC2=C(C=C1)OCO2)C3=CC4=C(C=C3)OCO4	C17H14N2O5	326.304	InChI=1S/C17H14N2O5/c1-10(11-2-4-13-15(6-11)23-8-21-13)18-19-17(20)12-3-5-14-16(7-12)24-9-22-14/h2-7H,8-9H2,1H3,(H,19,20)				lincs	LSM-18705;	;formula	C17H14N2O5
chebi:112407				5-(4-propylphenyl)-1H-pyrazol-3-amine		201.268	CCCC1=CC=C(C=C1)C2=CC(=NN2)N	ZKXPZJHRBDVHIA-UHFFFAOYSA-N	C12H15N3	InChI=1S/C12H15N3/c1-2-3-9-4-6-10(7-5-9)11-8-12(13)15-14-11/h4-8H,2-3H2,1H3,(H3,13,14,15)				lincs	LSM-23819;	;formula	C12H15N3
chebi:115631				1-(4-bromophenyl)-3-[[[4-(4-morpholinyl)-3-nitrophenyl]-oxomethyl]amino]thiourea		OGTNJANPSONZFG-UHFFFAOYSA-N	480.337	InChI=1S/C18H18BrN5O4S/c19-13-2-4-14(5-3-13)20-18(29)22-21-17(25)12-1-6-15(16(11-12)24(26)27)23-7-9-28-10-8-23/h1-6,11H,7-10H2,(H,21,25)(H2,20,22,29)	C18H18BrN5O4S	C1COCCN1C2=C(C=C(C=C2)C(=O)NNC(=S)NC3=CC=C(C=C3)Br)[N+](=O)[O-]				lincs	LSM-27088;	;formula	C18H18BrN5O4S
chebi:43411				3,4-didehydro-N(4)-deethylbrinzolamide		COCCCN1C=C(N)c2cc(sc2S1(=O)=O)S(N)(=O)=O	InChI=1S/C10H15N3O5S3/c1-18-4-2-3-13-6-8(11)7-5-9(20(12,14)15)19-10(7)21(13,16)17/h5-6H,2-4,11H2,1H3,(H2,12,14,15)	353.44132	4-amino-2-(3-methoxypropyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide	JWGVKMKDRPFFRV-UHFFFAOYSA-N	4-AMINO-6-[N-(3-METHOXYLPROPYL)-2H-THIENO[3,2-E][1,2]THIAZINE 1,1-DIOXIDE]-SULFONAMIDE	C10H15N3O5S3		chebi:35358		pdbechem	INM;	;formula	C10H15N3O5S3
chebi:98831				LSM-10210		InChI=1S/C32H39N3O4/c1-22-18-35(23(2)20-36)31(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-39-30(22)19-34(4)32(38)33-24(3)25-12-6-5-7-13-25/h5-17,22-24,30,36H,18-21H2,1-4H3,(H,33,38)/t22-,23+,24-,30-/m1/s1	C32H39N3O4	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@H](C)C4=CC=CC=C4)[C@@H](C)CO	VBARFQGDBKSOKL-UTSVKBTJSA-N	529.671				lincs	LSM-10210;	;formula	C32H39N3O4
chebi:96435				LSM-7814		InChI=1S/C26H33N3O5/c1-5-7-19-11-22-24(27-12-19)34-23(17(2)13-29(25(22)31)18(3)16-30)15-28(4)14-20-8-6-9-21(10-20)26(32)33/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,32,33)/t17-,18+,23+/m0/s1	467.558	C26H33N3O5	FNIHZEFWPVWWQI-YZZKKUAISA-N	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)CC3=CC=CC(=C3)C(=O)O)C)[C@H](C)CO		chebi:22723		lincs	LSM-7814;	;formula	C26H33N3O5
chebi:122319				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		389.446	ZNNAKNJWDLOPKK-FGTMMUONSA-N	C1COCCC1C(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC=NC=C3	C20H27N3O5	InChI=1S/C20H27N3O5/c24-13-18-17(23-20(26)15-5-9-27-10-6-15)2-1-16(28-18)11-19(25)22-12-14-3-7-21-8-4-14/h1-4,7-8,15-18,24H,5-6,9-13H2,(H,22,25)(H,23,26)/t16-,17+,18-/m1/s1				lincs	LSM-33762;	;formula	C20H27N3O5
chebi:101874				LSM-13235		C1[C@H]2[C@@H]([C@H]([C@H](N2S(=O)(=O)C3=CC=CC=C3F)C4=CC=C(C(=O)N41)C5=CC=NC=C5)C(=O)O)CO	485.487	OZRBNBICDFVIFO-GDVKCFTOSA-N	InChI=1S/C23H20FN3O6S/c24-16-3-1-2-4-19(16)34(32,33)27-18-11-26-17(21(27)20(23(30)31)15(18)12-28)6-5-14(22(26)29)13-7-9-25-10-8-13/h1-10,15,18,20-21,28H,11-12H2,(H,30,31)/t15-,18-,20+,21+/m0/s1	C23H20FN3O6S				lincs	LSM-13235;	;formula	C23H20FN3O6S
chebi:36314		chebi:35765	chebi:26700		glycerophosphoethanolamine		Glycerophosphoethanolamine	glycerophosphoethanolamines		chebi:37739		formula	
chebi:129051				1-[(3aS,4S,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone		InChI=1S/C21H23BrN2O2/c1-23-18-8-7-15(22)12-17(18)21-16(19(23)13-25)9-10-24(21)20(26)11-14-5-3-2-4-6-14/h2-8,12,16,19,21,25H,9-11,13H2,1H3/t16-,19-,21-/m1/s1	415.324	CDWQQECEQQYKFS-OZOXKJRCSA-N	C21H23BrN2O2	CN1[C@@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)Br)C(=O)CC4=CC=CC=C4)CO				lincs	LSM-40603;	;formula	C21H23BrN2O2
chebi:86997				(S)-fluoxetine hydrochloride		(+)-fluoxetine hydrochloride	(3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-aminium chloride	C17H19ClF3NO	(3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine hydrochloride	Cl.CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1	(S)-(+)-fluoxetine hydrochloride	GIYXAJPCNFJEHY-NTISSMGPSA-N	(+)-(S)-fluoxetine hydrochloride	InChI=1S/C17H18F3NO.ClH/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;/h2-10,16,21H,11-12H2,1H3;1H/t16-;/m0./s1	(S)-fluoxetine HCl	345.78700				cas	114247-06-2;	;formula	C17H19ClF3NO
chebi:81024				nocardicin G		385.371	(2R)-[(3S)-3-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoazetidin-1-yl](4-hydroxyphenyl)acetic acid	FR 29644	SAVAPYNOQXYBJS-ARFHVFGLSA-N	[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)O)=O)NC([C@@H](C3=CC=C(C=C3)O)N)=O	(-)-nocardicin G	C19H19N3O6	InChI=1S/C19H19N3O6/c20-15(10-1-5-12(23)6-2-10)17(25)21-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14-16,23-24H,9,20H2,(H,21,25)(H,27,28)/t14-,15+,16+/m0/s1	Antibiotic FR 29644		chebi:50695	chebi:35871		beilstein	3572724;	;kegg	C17355;	;formula	C19H19N3O6;	;cas	65309-11-7;	;metacyc	CPD-9418;	;pmid	15629944;	;reaxys	3572724
chebi:118600				N-(cyclopropylmethyl)-2-[(2R,5R,6R)-5-[[(3-fluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetamide		C1C[C@H]([C@@H](O[C@H]1CC(=O)NCC2CC2)CO)NC(=O)NC3=CC(=CC=C3)F	InChI=1S/C19H26FN3O4/c20-13-2-1-3-14(8-13)22-19(26)23-16-7-6-15(27-17(16)11-24)9-18(25)21-10-12-4-5-12/h1-3,8,12,15-17,24H,4-7,9-11H2,(H,21,25)(H2,22,23,26)/t15-,16-,17+/m1/s1	379.427	C19H26FN3O4	LHRABQACLPZHAR-ZACQAIPSSA-N				lincs	LSM-30049;	;formula	C19H26FN3O4
chebi:115418				N-[(5R,6R,9S)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3CC3)C)OC)C	C24H35N3O5	445.553	InChI=1S/C24H35N3O5/c1-6-22(28)25-18-9-10-19-20(11-18)32-14-16(3)27(23(29)17-7-8-17)12-15(2)21(31-5)13-26(4)24(19)30/h9-11,15-17,21H,6-8,12-14H2,1-5H3,(H,25,28)/t15-,16+,21+/m1/s1	VQXGITUCISALNO-XFQAVAEZSA-N		chebi:24995		lincs	LSM-26875;	;formula	C24H35N3O5
chebi:108769				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		InChI=1S/C20H29N3O4/c1-12-10-23(13(2)11-24)20(26)15-5-4-6-16(22-19(25)14-7-8-14)18(15)27-17(12)9-21-3/h4-6,12-14,17,21,24H,7-11H2,1-3H3,(H,22,25)/t12-,13+,17-/m1/s1	375.463	C20H29N3O4	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@@H]1CNC)[C@@H](C)CO	COTDYGDWXSSLGS-IIYDPXPESA-N				lincs	LSM-20168;	;formula	C20H29N3O4
chebi:87126				TDP-beta-L-rhamnose		C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O	TDP-beta-rhamnose	5-methyluridine 5'-[3-(beta-L-rhamnopyranosyl) dihydrogen diphosphate]	564.32900	C16H26N2O16P2	DLZAXXFFRZYLDH-SIJAZLDASA-N	dTDP-6-deoxy-beta-L-mannose	InChI=1S/C16H26N2O16P2/c1-5-3-18(16(25)17-13(5)24)14-11(22)9(20)7(32-14)4-30-35(26,27)34-36(28,29)33-15-12(23)10(21)8(19)6(2)31-15/h3,6-12,14-15,19-23H,4H2,1-2H3,(H,26,27)(H,28,29)(H,17,24,25)/t6-,7+,8-,9+,10+,11+,12+,14+,15+/m0/s1				pmid	19058170;	;formula	C16H26N2O16P2
chebi:55363				(S)-azelastine		4-(4-chlorobenzyl)-2-[(4S)-1-methylazepan-4-yl]phthalazin-1(2H)-one	MBUVEWMHONZEQD-SFHVURJKSA-N	C22H24ClN3O	381.89800	InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-/m0/s1	CN1CCC[C@@H](CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O		chebi:2950		formula	C22H24ClN3O
chebi:22792				beta-D-galactosylqueosine		beta-D-galactosylqueosine		chebi:29098		
chebi:129402				1-[(1S)-2-[(3-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone		InChI=1S/C25H28ClN3O4/c1-32-12-22(31)29-14-25(15-29)13-28(10-16-4-3-5-17(26)8-16)21(11-30)24-23(25)19-7-6-18(33-2)9-20(19)27-24/h3-9,21,27,30H,10-15H2,1-2H3/t21-/m1/s1	STGHCIGDQPEIEX-OAQYLSRUSA-N	C25H28ClN3O4	469.961	COCC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC(=CC=C5)Cl				lincs	LSM-40953;	;formula	C25H28ClN3O4
chebi:84077				D-histidine derivative		D-histidine derivatives		chebi:24599		formula	
chebi:17981		chebi:12724	chebi:7668	chebi:21938	chebi:12710	chebi:44568	chebi:12685		O-acetyl-L-serine		O-acetyl-L-serine	InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1	O-Acetyl-L-serine	C5H9NO4	O3-acetyl-L-serine	CC(=O)OC[C@H](N)C(O)=O	O3-Acetyl-L-serine	147.12930	L-Serine, acetate (ester)	VZXPDPZARILFQX-BYPYZUCNSA-N		chebi:47622		wikipedia	O-Acetylserine;	;pdbechem	OAS;	;kegg	C00979;	;hmdb	HMDB03011;	;formula	C5H9NO4;	;cas	5147-00-2;	;drugbank	DB01837;	;reaxys	1723791;	;metacyc	ACETYLSERINE;	;knapsack	C00007459;	;pmid	23483228
chebi:61398				carbohydroximic acid		ON=C(O)[*]	60.03210	carbohydroximic acids	CH2NO2R				formula	CH2NO2R
chebi:77234				(19Z,22Z,25Z,28Z)-tetratriacontatetraenoate		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCCC([O-])=O	C34:4(omega-6)(1-)	499.83160	C34H59O2	all-cis-tetratriaconta-19,22,25,28-tetraenoate	FFLHEAAGYSHPEZ-DOFZRALJSA-M	InChI=1S/C34H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-33H2,1H3,(H,35,36)/p-1/b7-6-,10-9-,13-12-,16-15-	(19Z,22Z,25Z,28Z)-tetratriacontatetraenoate	(19Z,22Z,25Z,28Z)-tetratriaconta-19,22,25,28-tetraenoate		chebi:76567	chebi:58950	chebi:78086		formula	C34H59O2
chebi:128498				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		HPXQJKADXJMKNX-RNDKRWLGSA-N	InChI=1S/C35H38N4O4/c1-24-20-39(25(2)23-40)35(42)31-19-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)43-33(24)22-38(3)21-26-9-11-28(12-10-26)27-7-5-4-6-8-27/h4-19,24-25,33,40H,20-23H2,1-3H3,(H,37,41)/t24-,25+,33-/m1/s1	C35H38N4O4	578.702	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO				lincs	LSM-40052;	;formula	C35H38N4O4
chebi:111616				4-chloro-N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide		InChI=1S/C30H42ClN3O5S/c1-21-17-34(22(2)20-35)30(36)16-24-15-26(32-40(37,38)27-12-9-25(31)10-13-27)11-14-28(24)39-29(21)19-33(3)18-23-7-5-4-6-8-23/h9-15,21-23,29,32,35H,4-8,16-20H2,1-3H3/t21-,22-,29-/m1/s1	592.192	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	YELAEPJECDEDIZ-IEOSBIPESA-N	C30H42ClN3O5S		chebi:35358		lincs	LSM-23030;	;formula	C30H42ClN3O5S
chebi:16699		chebi:11553	chebi:19531	chebi:19525	chebi:19524	chebi:11554	chebi:1054	chebi:11545		2-dehydro-3-deoxy-D-arabinonate		InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m0/s1	2-Dehydro-3-deoxy-D-arabinonate	C5H7O5	OC[C@@H](O)CC(=O)C([O-])=O	147.10608	3-deoxy-D-glycero-pent-2-ulosonate	(4S)-4,5-dihydroxy-2-oxopentanoate	UQIGQRSJIKIPKZ-VKHMYHEASA-M	2-dehydro-3-deoxy-D-arabinonate		chebi:24961	chebi:33764		formula	147.10608	C5H7O5
chebi:74711				3,6-diaminoacridine(1+)		210.25450	3,6-diaminoacridinium	WDVSHHCDHLJJJR-UHFFFAOYSA-O	InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2/p+1	Nc1ccc2cc3ccc(N)cc3[nH+]c2c1	C13H12N3				formula	C13H12N3
chebi:74831				1-linolenoyl-sn-glycero-3-phosphate		PA(18:3(9Z,12Z,15Z)/0:0)	C21H37O7P	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O	1-(9Z,12Z,15Z-octadecatrienoyl)-glycero-3-phosphate	(2R)-2-hydroxy-3-(phosphonooxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	DVNZKWQUAXJYGB-LVTNFWOSSA-N	InChI=1S/C21H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h3-4,6-7,9-10,20,22H,2,5,8,11-19H2,1H3,(H2,24,25,26)/b4-3-,7-6-,10-9-/t20-/m1/s1	432.48800	1-(9Z,12Z,15Z)-octadecatrienoyl-sn-glycero-3-phosphate		chebi:16975		formula	C21H37O7P;	;lipid_maps_instance	LMGP10050035
chebi:106968				4-fluoro-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		565.699	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CNC	OPIQAKQROYPQNZ-CVWKGPCHSA-N	C28H40FN3O6S	InChI=1S/C28H40FN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20-,21-,27+/m1/s1		chebi:24995		lincs	LSM-18322;	;formula	C28H40FN3O6S
chebi:77916				2-methylbut-2-ene		C5H10	2-Methylbutene-2	beta-Isoamylene	(CH3)2C=CHCH3	Amylene	Trimethylethylene	beta-isoamylene	2-Methyl-2-butene	InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3	2-methylbut-2-ene	1,1,2-Trimethylethylene	n-Amylene	70.13290	CC=C(C)C	BKOOMYPCSUNDGP-UHFFFAOYSA-N	3-Methyl-2-butene		chebi:32878		cas	513-35-9;	;reaxys	1361353;	;formula	C5H10;	;pmid	21524786
chebi:68712				globosuxanthone A		1R*,2R*,8-trihydroxanthenone-1-carboxylic acid methyl ester	304.25160	COC(=O)[C@]1(O)[C@H](O)C=Cc2oc3cccc(O)c3c(=O)c12	InChI=1S/C15H12O7/c1-21-14(19)15(20)10(17)6-5-9-12(15)13(18)11-7(16)3-2-4-8(11)22-9/h2-6,10,16-17,20H,1H3/t10-,15+/m1/s1	C15H12O7	HEFOWMGZUBJFBY-BMIGLBTASA-N	rel-methyl (1R,2R)-1,2,8-trihydroxy-9-oxo-2,9-dihydro-1H-xanthene-1-carboxylate		chebi:51149	chebi:25248		chemspider	13174524;	;pmid	16904330;	;formula	C15H12O7;	;reaxys	10577630
chebi:98036				LSM-9415		C1CC=C(C1)C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4C(=O)C5=CC=NC=C5)CN3C2=O)CO)C(=O)N6CCOCC6	COTUBAWVYSPTNF-IQFVJIFQSA-N	490.552	C27H30N4O5	InChI=1S/C27H30N4O5/c32-16-20-22-15-30-21(6-5-19(26(30)34)17-3-1-2-4-17)24(23(20)27(35)29-11-13-36-14-12-29)31(22)25(33)18-7-9-28-10-8-18/h3,5-10,20,22-24,32H,1-2,4,11-16H2/t20-,22-,23+,24+/m0/s1		chebi:26420	chebi:33859		lincs	LSM-9415;	;formula	C27H30N4O5
chebi:53722				linoleylanilide		(9Z,12Z)-N-phenyloctadeca-9,12-dienamide	cis-Delta9,12-octadecadienoic acid anilide	cis,cis-9,12-octadecadienoic acid anilide	(Z,Z)-N-phenyl-9,12-octadecadienamide	all-cis-9,12-octadecadienoic acid anilide	cis-9,cis-12-octadecadienoic acid anilide	(9Z,12Z)-N-phenyl-9,12-octadecadienamide	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)Nc1ccccc1	linoleic acid anilide	cis,cis-linoleic acid anilide	linoleic anilide	355.55670	InChI=1S/C24H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22H2,1H3,(H,25,26)/b7-6-,10-9-	alpha-linoleic acid anilide	C24H37NO	HFRLHSQAZLWVEE-HZJYTTRNSA-N		chebi:13248	chebi:29348		beilstein	3152993;	;cas	19878-10-5;	;pmid	1882119	6205897	1891781	11304127	1439192;	;formula	C24H37NO;	;reaxys	3152993
chebi:86670				lignin cw compound-1013		CC(=O)OC=1C=CC(/C=C/C(=O)OCC(C(C=2C=CC(=C(C2)OC)OC(C)=O)O)OC3=CC=CC=C3OC)=CC1OC	InChI=1S/C31H32O11/c1-19(32)40-25-13-10-21(16-27(25)37-4)11-15-30(34)39-18-29(42-24-9-7-6-8-23(24)36-3)31(35)22-12-14-26(41-20(2)33)28(17-22)38-5/h6-17,29,31,35H,18H2,1-5H3/b15-11+	MSKVRCHOFOMMFX-RVDMUPIBSA-N	580.194461844	C31H32O11				formula	C31H32O11
chebi:113464				N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester		C24H35N5O6	DYYSINDAYMXOAQ-SPEDKVCISA-N	InChI=1S/C24H35N5O6/c1-17-13-28(18(2)15-30)23(31)6-5-11-29-19(12-25-26-29)16-34-22(17)14-27(3)24(32)35-21-9-7-20(33-4)8-10-21/h7-10,12,17-18,22,30H,5-6,11,13-16H2,1-4H3/t17-,18-,22-/m0/s1	489.566	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)[C@@H](C)CO		chebi:24995		lincs	LSM-24871;	;formula	C24H35N5O6
chebi:108468				N2-(3-fluorophenyl)-N4-(2-furanylmethyl)-5-nitropyrimidine-2,4,6-triamine		ASPPPXMWIWFZPH-UHFFFAOYSA-N	344.301	C1=CC(=CC(=C1)F)NC2=NC(=C(C(=N2)NCC3=CC=CO3)[N+](=O)[O-])N	C15H13FN6O3	InChI=1S/C15H13FN6O3/c16-9-3-1-4-10(7-9)19-15-20-13(17)12(22(23)24)14(21-15)18-8-11-5-2-6-25-11/h1-7H,8H2,(H4,17,18,19,20,21)				lincs	LSM-19844;	;formula	C15H13FN6O3
chebi:108040				N-[2-(dipropylamino)ethyl]-4-methyl-2-furo[3,2-c]quinolinecarboxamide		C21H27N3O2	CCCN(CCC)CCNC(=O)C1=CC2=C(O1)C3=CC=CC=C3N=C2C	353.459	InChI=1S/C21H27N3O2/c1-4-11-24(12-5-2)13-10-22-21(25)19-14-17-15(3)23-18-9-7-6-8-16(18)20(17)26-19/h6-9,14H,4-5,10-13H2,1-3H3,(H,22,25)	LBSDNKSTXVABRZ-UHFFFAOYSA-N				lincs	LSM-19417;	;formula	C21H27N3O2
chebi:116307				4-[2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]morpholine		C1CCC2=NC3=CC(=NN3C(=C2C1)N4CCOCC4)C5=CC(=CC=C5)F	LIKGABHWCKZCMD-UHFFFAOYSA-N	C20H21FN4O	352.406	InChI=1S/C20H21FN4O/c21-15-5-3-4-14(12-15)18-13-19-22-17-7-2-1-6-16(17)20(25(19)23-18)24-8-10-26-11-9-24/h3-5,12-13H,1-2,6-11H2				lincs	LSM-27762;	;formula	C20H21FN4O
chebi:107115				2-[[3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]-N-(2-oxolanylmethyl)acetamide		C17H25N3O4S2	SMUZSXNGFPOHJN-UHFFFAOYSA-N	399.531	CC1CC2=C(S1)C(=O)N(C(=N2)SCC(=O)NCC3CCCO3)CCOC	InChI=1S/C17H25N3O4S2/c1-11-8-13-15(26-11)16(22)20(5-7-23-2)17(19-13)25-10-14(21)18-9-12-4-3-6-24-12/h11-12H,3-10H2,1-2H3,(H,18,21)				lincs	LSM-18469;	;formula	C17H25N3O4S2
chebi:25412				monoterpenyl phosphate		monoterpenyl phosphates		chebi:26875		formula	
chebi:106466				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C19H29N3O4	PEWYMSZXRIJNLE-VFVRVIDISA-N	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C	363.452	InChI=1S/C19H29N3O4/c1-12-9-20-13(2)11-26-17-8-15(21-14(3)23)6-7-16(17)19(24)22(4)10-18(12)25-5/h6-8,12-13,18,20H,9-11H2,1-5H3,(H,21,23)/t12-,13-,18+/m1/s1		chebi:24995		lincs	LSM-17825;	;formula	C19H29N3O4
chebi:73701				Val-Pro		CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(O)=O	214.26150	L-valyl-L-proline	GIAZPLMMQOERPN-YUMQZZPRSA-N	InChI=1S/C10H18N2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8H,3-5,11H2,1-2H3,(H,14,15)/t7-,8-/m0/s1	VP	L-Val-L-Pro	C10H18N2O3	valylproline	V-P		chebi:46761		hmdb	HMDB29135;	;reaxys	4747842;	;formula	C10H18N2O3
chebi:61289				(S)-3-sulfonatolactate(2-)		(S)-2-hydroxy-3-sulfonatopropanoate	(S)-3-sulfonatolactate dianion	InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m1/s1	(S)-3-Sulfolactate	168.12500	C3H4O6S	O[C@H](CS([O-])(=O)=O)C([O-])=O	(2S)-3-sulfolactate	(S)-3-sulfolactate	(2S)-2-hydroxy-3-sulfonatopropanoate	CQQGIWJSICOUON-UWTATZPHSA-L	(S)-3-sulfonatolactate		chebi:58683		kegg	C11499;	;formula	C3H4O6S
chebi:109228				8-[[4-(5-chloro-2-methylphenyl)-1-piperazinyl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione		CC1=C(C=C(C=C1)Cl)N2CCN(CC2)CC3=NC4=C(N3CCC5=CC=CC=C5)C(=O)NC(=O)N4C	493.001	InChI=1S/C26H29ClN6O2/c1-18-8-9-20(27)16-21(18)32-14-12-31(13-15-32)17-22-28-24-23(25(34)29-26(35)30(24)2)33(22)11-10-19-6-4-3-5-7-19/h3-9,16H,10-15,17H2,1-2H3,(H,29,34,35)	DMXSESYFIYHLOH-UHFFFAOYSA-N	C26H29ClN6O2				lincs	LSM-20625;	;formula	C26H29ClN6O2
chebi:78683				1-(4-butylbenzyl)isoquinoline		CCCCc1ccc(Cc2nccc3ccccc23)cc1	InChI=1S/C20H21N/c1-2-3-6-16-9-11-17(12-10-16)15-20-19-8-5-4-7-18(19)13-14-21-20/h4-5,7-14H,2-3,6,15H2,1H3	1-(4-butylbenzyl)isoquinoline	C20H21N	WCAVKYHIWOXXMB-UHFFFAOYSA-N	275.38740				reaxys	13496023;	;formula	C20H21N
chebi:34253				2-(S-Glutathionyl)acetyl chloride		N[C@@H](CCC(=O)N[C@@H](CSCC(Cl)=O)C(=O)NCC(O)=O)C(O)=O	2-(S-Glutathionyl)acetyl chloride	QUWRSBQWJGCKIV-BQBZGAKWSA-N	InChI=1S/C12H18ClN3O7S/c13-8(17)5-24-4-7(11(21)15-3-10(19)20)16-9(18)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7-/m0/s1	383.807	C12H18ClN3O7S		chebi:16670		kegg	C14865;	;formula	C12H18ClN3O7S
chebi:84490				1-heptadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion		C22H46NO7P	CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+]	1-heptadecanoyl-sn-glycero-3-phosphoethanolamine	PE(17:0/0:0)	RVNBVQKDPQVSOY-OAQYLSRUSA-N	467.57690	InChI=1S/C22H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23/h21,24H,2-20,23H2,1H3,(H,26,27)/t21-/m1/s1	2-azaniumylethyl (2R)-3-(heptadecanoyloxy)-2-hydroxypropyl phosphate	lysophosphatidylethanolamine zwitterion 17:0		chebi:64381		pmid	25580854;	;formula	C22H46NO7P
chebi:17994		chebi:13012	chebi:4234	chebi:21079		D-ribose 1,5-bisphosphate		D-Ribofuranose, 1,5-bis(dihydrogen phosphate)	InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5?/m1/s1	C5H12O11P2	310.08970	Ribose-1,5-diphosphate	O[C@H]1[C@@H](O)C(O[C@@H]1COP(O)(O)=O)OP(O)(O)=O	D-Ribose 1,5-bisphosphate	Ribose-1,5-bisphosphate	D-ribofuranose 1,5-bis(dihydrogen phosphate)	1,5-di-O-phosphono-D-ribofuranose	AAAFZMYJJHWUPN-SOOFDHNKSA-N				cas	14689-84-0;	;kegg	C01151;	;formula	C5H12O11P2
chebi:126355				1-[(1R)-1'-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone		InChI=1S/C25H28ClN3O4/c1-32-12-22(31)29-15-25(13-28(14-25)10-16-3-5-17(26)6-4-16)23-19-8-7-18(33-2)9-20(19)27-24(23)21(29)11-30/h3-9,21,27,30H,10-15H2,1-2H3/t21-/m0/s1	C25H28ClN3O4	COCC(=O)N1CC2(CN(C2)CC3=CC=C(C=C3)Cl)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC	469.961	BZEIZDCGDFUHRQ-NRFANRHFSA-N				lincs	LSM-37920;	;formula	C25H28ClN3O4
chebi:109979				N-[[(2S,3R)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide		InChI=1S/C21H31N3O5S/c1-14-11-24(15(2)13-25)21(26)18-9-17(16-7-5-6-8-16)10-22-20(18)29-19(14)12-23(3)30(4,27)28/h7,9-10,14-15,19,25H,5-6,8,11-13H2,1-4H3/t14-,15+,19-/m1/s1	YKXPYIASKYVMCP-ZRGWGRIASA-N	437.555	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	C21H31N3O5S		chebi:35618		lincs	LSM-21406;	;formula	C21H31N3O5S
chebi:114154				2-cyclopropyl-N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		490.657	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)C(=O)CC3CC3)[C@H](C)CO	C26H38N2O5S	RFSJWOMDBGLSJS-YOSAUDMPSA-N	InChI=1S/C26H38N2O5S/c1-18(2)7-6-8-21-11-12-25-23(13-21)33-24(16-27(5)26(30)14-22-9-10-22)19(3)15-28(20(4)17-29)34(25,31)32/h11-13,18-20,22,24,29H,7,9-10,14-17H2,1-5H3/t19-,20-,24-/m1/s1		chebi:35618		lincs	LSM-25585;	;formula	C26H38N2O5S
chebi:110307				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(propylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C22H30N2O5	402.485	InChI=1S/C22H30N2O5/c1-2-7-23-20(26)11-15-10-17-16-9-14(24-21(27)8-13-3-4-13)5-6-18(16)29-22(17)19(12-25)28-15/h5-6,9,13,15,17,19,22,25H,2-4,7-8,10-12H2,1H3,(H,23,26)(H,24,27)/t15-,17+,19+,22-/m1/s1	ZXIOEXCQTCPDNZ-TXDFXGTJSA-N	CCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4CC4				lincs	LSM-21756;	;formula	C22H30N2O5
chebi:65692				cumingianoside D		C40H64O11	PVMHLUQSCKSBOW-AJQNEZDESA-N	[H][C@]1(CC[C@]23C[C@]12CC[C@]1([H])[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@]2([H])C[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@]31C)[C@@H](C)C[C@@H](O)[C@H](O)C(C)=C	(3alpha,7alpha,17alpha,20S,23R,24R)-7-[(6-O-acetyl-beta-D-glucopyranosyl)oxy]-23,24-dihydroxy-13,30-cyclodammar-25-en-3-yl acetate	3-O-acetyl-3alpha,7alpha,23,24-tetrahydroxy-14,18-cycloapoeuph-25-enyl 7-O-beta-D-(6'-O-acetyl)glucopyranoside	720.92960	InChI=1S/C40H64O11/c1-20(2)31(44)25(43)16-21(3)24-10-15-40-19-39(24,40)14-11-27-37(8)13-12-29(49-23(5)42)36(6,7)28(37)17-30(38(27,40)9)51-35-34(47)33(46)32(45)26(50-35)18-48-22(4)41/h21,24-35,43-47H,1,10-19H2,2-9H3/t21-,24-,25+,26+,27+,28-,29+,30+,31+,32+,33-,34+,35-,37+,38-,39+,40+/m0/s1		chebi:35681	chebi:47622	chebi:22798		chemspider	8503002;	;pmid	9392879	7623027;	;formula	C40H64O11;	;reaxys	5844003
chebi:57316				(S)-3-hydroxybutanoyl-CoA(4-)		849.59200	C25H38N7O18P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(3S)-hydroxybutanoyl-CoA	C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	QHHKKMYHDBRONY-VKBDFPRVSA-J	InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14+,18+,19+,20-,24+/m0/s1		chebi:58342		formula	C25H38N7O18P3S
chebi:48726				nitroanisoles				chebi:25235		formula	
chebi:118058				2-[(2R,3R,6R)-3-[[anilino(oxo)methyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridinylmethyl)acetamide		396.440	C1=CC=C(C=C1)NC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC=CC=N3	InChI=1S/C21H24N4O4/c26-14-19-18(25-21(28)24-15-6-2-1-3-7-15)10-9-17(29-19)12-20(27)23-13-16-8-4-5-11-22-16/h1-11,17-19,26H,12-14H2,(H,23,27)(H2,24,25,28)/t17-,18+,19-/m0/s1	C21H24N4O4	UTHIGKUIGCKQQD-OTWHNJEPSA-N				lincs	LSM-29507;	;formula	C21H24N4O4
chebi:85728				triacylglycerol 49:1		819.3309	TAG(49:1)	TG(49:1)	[*]C(=O)OCC(COC([*])=O)OC([*])=O	C52H98O6		chebi:17855		formula	C52H98O6
chebi:41608				\{(2R)-2-[(1S)-1-aminoethyl]-2-hydroxy-4-methylidene-5-oxoimidazolidin-1-yl\}acetic acid		{(2R)-2-[(1S)-1-aminoethyl]-2-hydroxy-4-methylidene-5-oxoimidazolidin-1-yl}acetic acid	C8H13N3O4	[2-(1-AMINOETHYL)-2-HYDROXY-4-METHYLENE-5-OXOIMIDAZOLIDIN-1-YL]ACETIC ACID	215.20664	[H]OC(=O)C([H])([H])N1C(=O)C(=C([H])[H])N([H])[C@]1(O[H])[C@@]([H])(N([H])[H])C([H])([H])[H]	InChI=1S/C8H13N3O4/c1-4-7(14)11(3-6(12)13)8(15,10-4)5(2)9/h5,10,15H,1,3,9H2,2H3,(H,12,13)/t5-,8+/m0/s1	KGHMLYAJQPCDLM-YLWLKBPMSA-N				pdbechem	CRX;	;formula	C8H13N3O4
chebi:98413				N-[(1S,3S,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide		506.591	C29H34N2O6	InChI=1S/C29H34N2O6/c32-17-26-28-24(14-22(36-26)15-27(33)31-10-7-18-3-1-2-4-20(18)16-31)23-13-21(5-6-25(23)37-28)30-29(34)19-8-11-35-12-9-19/h1-6,13,19,22,24,26,28,32H,7-12,14-17H2,(H,30,34)/t22-,24-,26-,28+/m0/s1	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)N5CCC6=CC=CC=C6C5	AJGJMULVCJFZBU-AJWNWGNMSA-N				lincs	LSM-9792;	;formula	C29H34N2O6
chebi:78836				11(R)-HETE(1-)		GCZRCCHPLVMMJE-WXMXURGXSA-M	(5Z,8Z,11R,12E,14Z)-11-hydroxyicosatetraenoate	C20H31O3	319.45890	(5Z,8Z,11R,12E,14Z)-11-hydroxyeicosatetraenoate	CCCCC\\C=C/C=C/[C@H](O)C\\C=C/C\\C=C/CCCC([O-])=O	(5Z,8Z,11R,12E,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate	11(R)-hydroxy-(5Z,8Z,12E,14Z)-eicosatetraenoate	InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1		chebi:78833		pmid	9048568;	;formula	C20H31O3
chebi:6838				methotrimeprazine		(-)-(2R)-3-(2-methoxy-10H-phenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine	2-Methoxytrimeprazine	levomepromazinum	levomepromazina	VRQVVMDWGGWHTJ-CQSZACIVSA-N	(2R)-3-(2-methoxy-10H-phenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine	levomepromazine	C19H24N2OS	Methotrimeprazine	(-)-10-(3-(Dimethylamino)-2-methylpropyl)-2-methoxyphenothiazine	Levomepromazine	InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1	COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1	328.47274		chebi:32876		wikipedia	Levomepromazine;	;cas	60-99-1;	;lincs	LSM-2778;	;kegg	D00403	C07192	D06474;	;hmdb	HMDB15474;	;formula	C19H24N2OS;	;patent	US2837518;	;beilstein	92434;	;drugbank	DB01403;	;pmid	15700129	11260766	20825390	11026079;	;reaxys	92434
chebi:128634				(6S,7S,8R)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		COCC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=CC=C4F	InChI=1S/C22H23FN2O4/c1-29-13-21(28)24-10-18-22(19(12-26)25(18)20(27)11-24)15-8-6-14(7-9-15)16-4-2-3-5-17(16)23/h2-9,18-19,22,26H,10-13H2,1H3/t18-,19+,22+/m1/s1	ZZVYHDNDRLPCJL-DXIQSLLYSA-N	398.428	C22H23FN2O4				lincs	LSM-40188;	;formula	C22H23FN2O4
chebi:107888				4-phenyl-N-(3-pyridinylmethyl)-6-(trifluoromethyl)-2-pyrimidinamine		InChI=1S/C17H13F3N4/c18-17(19,20)15-9-14(13-6-2-1-3-7-13)23-16(24-15)22-11-12-5-4-8-21-10-12/h1-10H,11H2,(H,22,23,24)	330.308	C1=CC=C(C=C1)C2=CC(=NC(=N2)NCC3=CN=CC=C3)C(F)(F)F	C17H13F3N4	JUYPHOHITMKBLE-UHFFFAOYSA-N				lincs	LSM-19265;	;formula	C17H13F3N4
chebi:125556				8-chloro-10H-phenothiazine-1,4-dione		C1=CC2=C(C=C1Cl)NC3=C(S2)C(=O)C=CC3=O	DXMUJVLGRJRVIZ-UHFFFAOYSA-N	InChI=1S/C12H6ClNO2S/c13-6-1-4-10-7(5-6)14-11-8(15)2-3-9(16)12(11)17-10/h1-5,14H	263.701	C12H6ClNO2S		chebi:25830		lincs	LSM-37082;	;formula	C12H6ClNO2S
chebi:58844				N-hydroxyhexahomomethioninate		C11H22NO3S	YUVSLMOWLXLZEG-UHFFFAOYSA-M	248.36200	CSCCCCCCCCC(NO)C([O-])=O	InChI=1S/C11H23NO3S/c1-16-9-7-5-3-2-4-6-8-10(12-15)11(13)14/h10,12,15H,2-9H2,1H3,(H,13,14)/p-1	2-(hydroxyamino)-10-(methylsulfanyl)decanoate		chebi:59258		formula	C11H22NO3S
chebi:62949				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-Galp		6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose	JAGCYJQYIZLILX-UZXJMBPOSA-N	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-beta-D-galactose	C18H32O15	alphaFuc(1-2)betaGal(1-3)betaGal	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	H type 5	488.43770	InChI=1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-11(25)8(22)5(2-19)31-18(15)32-14-9(23)6(3-20)30-16(28)13(14)27/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10+,11-,12-,13+,14-,15+,16+,17-,18-/m0/s1	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranose	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-Gal				pmid	8737251	1609521;	;formula	C18H32O15
chebi:70715				ceftaroline fosamil acetate		UGHHNQFYEVOFIV-VRDMTWHKSA-N	(6R,7R)-7-({(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl}amino)-3-{[4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate acetate	CC(O)=O.[H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\\c1nsc(NP(O)(O)=O)n1)C([O-])=O	ceftaroline fosamil acetate (anhydrous)	InChI=1S/C22H21N8O8PS4.C2H4O2/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10;1-2(3)4/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37);1H3,(H,3,4)/b26-13-;/t14-,19-;/m1./s1	744.73700	C24H25N8O10PS4				cas	400827-46-5;	;wikipedia	Ceftaroline_fosamil;	;pmid	18625769;	;formula	C24H25N8O10PS4;	;reaxys	9540645
chebi:66395				miquelianin		C21H18O13	quercetin-3-O-beta-D-glucuronopyranoside	DUBCCGAQYVUYEU-ZUGPOPFOSA-N	O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1	478.35980	InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranosiduronic acid	quercetin 3-O-glucuronide	quercituron		chebi:15341		wikipedia	Miquelianin;	;hmdb	HMDB29212;	;formula	C21H18O13;	;lipid_maps_instance	LMPK12112173;	;cas	22688-79-5;	;pmid	18618463	15742803	16521111	14735439	10479312	11809447;	;reaxys	72004
chebi:49277				chola-4,6-dien-24-oic acid		356.54144	C24H36O2	InChI=1S/C24H36O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h6,8-9,16,18-21H,4-5,7,10-15H2,1-3H3,(H,25,26)/t16-,18+,19-,20+,21+,23+,24-/m1/s1	GEVCCQBVZLDDJV-HGZXIFPPSA-N	[H][C@@]1(CC[C@@]2([H])[C@]3([H])C=CC4=CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O	chola-4,6-dien-24-oic acid				beilstein	3162958;	;formula	C24H36O2
chebi:113036				5-[3-(2-chlorophenyl)-1-oxoprop-2-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid methyl ester		InChI=1S/C17H16ClNO3/c1-10-15(17(21)22-3)11(2)19-16(10)14(20)9-8-12-6-4-5-7-13(12)18/h4-9,19H,1-3H3	C17H16ClNO3	CC1=C(NC(=C1C(=O)OC)C)C(=O)C=CC2=CC=CC=C2Cl	FRCYQWPLOQLUQC-UHFFFAOYSA-N	317.767				lincs	LSM-24446;	;formula	C17H16ClNO3
chebi:89778				1-hexadecanoyl-2-[(9Z)-octadecenoyl]-3-[(11Z)-icosenoyl]-sn-glycerol		C57H106O6	O([C@H](COC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCC/C=C\\CCCCCCCC)C(=O)CCCCCCC/C=C\\CCCCCCCC	FPUBLSPUCGHELU-AWEKCPRFSA-N	Triacylglycerol(54:2)	TG(16:0/18:1(9Z)/20:1(11Z))[iso6]	1-Palmitoyl-2-oleoyl-3-eicosenoyl-glycerol	1-hexadecanoyl-2-[(9Z)-octadecenoyl]-3-[(11Z)-eicosenoyl]-sn-glycerol	Triacylglycerol(16:0/18:1n9/20:1n9)	TG(16:0/18:1/20:1)[iso6]	TG(16:0/18:1w9/20:1w9)	(2R)-3-(hexadecanoyloxy)-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (11Z)-icos-11-enoate	TAG(54:2)	1-palmitoyl-2-oleoyl-3-gondoyl-sn-glycerol	TAG(16:0/18:1w9/20:1w9)	1-hexadecanoyl-2-(9Z-octadecenoyl)-3-(11Z-eicosenoyl)-sn-glycerol	Triacylglycerol(16:0/18:1/20:1)	TG(16:0/18:1(9Z)/20:1(11Z))	TAG(16:0/18:1/20:1)	Triacylglycerol(16:0/18:1w9/20:1w9)	InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h25-27,29,54H,4-24,28,30-53H2,1-3H3/b27-25-,29-26-/t54-/m1/s1	TG(16:0/18:1/20:1)	TG(16:0/18:1n9/20:1n9)	TAG(16:0/18:1n9/20:1n9)	887.450	TG(54:2)		chebi:64615	chebi:85743		hmdb	HMDB05383;	;pmid	20671299;	;formula	C57H106O6;	;lipid_maps_instance	LMGL03010234
chebi:93715				7-chloro-5,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-one		250.706	C1=CC2=C(C=C1Cl)NC(=O)C3=CSC=C3N2	PHNFXXZEKWQHDX-UHFFFAOYSA-N	C11H7ClN2OS	InChI=1S/C11H7ClN2OS/c12-6-1-2-8-9(3-6)14-11(15)7-4-16-5-10(7)13-8/h1-5,13H,(H,14,15)				lincs	LSM-4207;	;formula	C11H7ClN2OS
chebi:130041				(8R,9R,10S)-N-cyclopentyl-10-(hydroxymethyl)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4CCCC4	C25H35N3O3	425.565	LNDCJTLPGUEJLJ-RBZQAINGSA-N	InChI=1S/C25H35N3O3/c1-31-16-6-7-19-10-12-20(13-11-19)24-22-17-27(25(30)26-21-8-2-3-9-21)14-4-5-15-28(22)23(24)18-29/h10-13,21-24,29H,2-5,8-9,14-18H2,1H3,(H,26,30)/t22-,23+,24+/m0/s1				lincs	LSM-41592;	;formula	C25H35N3O3
chebi:61680				(1S,4aS)-1,4a-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene		C12H20	InChI=1S/C12H20/c1-10-6-5-9-12(2)8-4-3-7-11(10)12/h3,7,10-11H,4-6,8-9H2,1-2H3/t10-,11?,12+/m0/s1	HDVGBFCTHLFNEE-ASKATJPDSA-N	164.28720	(1S,4aS)-1,4a-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene	C[C@H]1CCC[C@@]2(C)CCC=CC12				reaxys	10427599;	;formula	C12H20;	;pmid	16787064
chebi:74682				2-ethylisonicotinic acid		151.16260	InChI=1S/C8H9NO2/c1-2-7-5-6(8(10)11)3-4-9-7/h3-5H,2H2,1H3,(H,10,11)	C8H9NO2	CCc1cc(ccn1)C(O)=O	YRCQSPCQYCXBJK-UHFFFAOYSA-N	2-ethylpyridine-4-carboxylic acid		chebi:26420		reaxys	116470;	;formula	C8H9NO2
chebi:58380				pseudouridine 5'-phosphate(2-)		5-(5-O-phosphonato-beta-D-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione	pseudouridine 5'-phosphate	InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/p-2/t4-,5-,6-,7+/m1/s1	(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol 5-phosphate	pseudouridine 5'-phosphate dianion	(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphonato-D-ribitol	O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O	C9H11N2O9P	322.16540	MOBMOJGXNHLLIR-GBNDHIKLSA-L				formula	C9H11N2O9P
chebi:98844				(2S,3S,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-2-azetidinecarbonitrile		C22H26N2O3	C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H](N([C@@H]3C#N)C(=O)C4CCOCC4)CO	366.454	RYSHWXRXFKBMCF-HKBOAZHASA-N	InChI=1S/C22H26N2O3/c23-13-19-21(17-7-5-16(6-8-17)15-3-1-2-4-15)20(14-25)24(19)22(26)18-9-11-27-12-10-18/h3,5-8,18-21,25H,1-2,4,9-12,14H2/t19-,20+,21+/m1/s1				lincs	LSM-10223;	;formula	C22H26N2O3
chebi:76199				loxoprofen(1-)		245.29370	YMBXTVYHTMGZDW-UHFFFAOYSA-M	InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)/p-1	2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoate	C15H17O3	CC(C([O-])=O)c1ccc(CC2CCCC2=O)cc1	loxoprofen anion		chebi:35902		formula	C15H17O3
chebi:85834				triacylglycerol 51:4		TG(51:4)	C54H96O6	841.3364	[*]C(=O)OCC(COC([*])=O)OC([*])=O	TAG(51:4)		chebi:17855		formula	C54H96O6
chebi:59632				N-acetyl-S-phenacyl-L-cysteine		281.32800	CC(=O)N[C@@H](CSCC(=O)c1ccccc1)C(O)=O	C13H15NO4S	N-acetyl-S-(2-oxo-2-phenylethyl)-L-cysteine	InChI=1S/C13H15NO4S/c1-9(15)14-11(13(17)18)7-19-8-12(16)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)(H,17,18)/t11-/m0/s1	(2R)-2-acetamido-3-phenacylsulfanylpropionic acid	(2R)-2-acetamido-3-(2-oxo-2-phenylethyl)sulfanylpropanoic acid	(2R)-2-acetamido-3-(2-oxo-2-phenylethyl)sulfanylpropionic acid	(2R)-2-acetamido-3-phenacylsulfanylpropanoic acid	GBXIYVFOFVBRGY-NSHDSACASA-N		chebi:16385	chebi:47911		beilstein	6583750;	;pmid	18772286;	;formula	C13H15NO4S
chebi:126587				4-[[(6R,7R,8R)-8-(hydroxymethyl)-2-oxo-7-[4-(3-pyridinyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-4-yl]methyl]benzoic acid methyl ester		C27H27N3O4	COC(=O)C1=CC=C(C=C1)CN2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CN=CC=C5	457.522	InChI=1S/C27H27N3O4/c1-34-27(33)21-6-4-18(5-7-21)14-29-15-23-26(24(17-31)30(23)25(32)16-29)20-10-8-19(9-11-20)22-3-2-12-28-13-22/h2-13,23-24,26,31H,14-17H2,1H3/t23-,24-,26+/m0/s1	UKHLHKFXXKIOBA-KYPHJKQUSA-N				lincs	LSM-38151;	;formula	C27H27N3O4
chebi:101081				2-[(1R,3S,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C21H28N2O6	COC(=O)C[C@@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCC4	KXSIODNMTPRENB-UQWBFEFOSA-N	404.458	InChI=1S/C21H28N2O6/c1-27-19(25)10-14-9-16-15-8-13(23-21(26)22-12-4-2-3-5-12)6-7-17(15)29-20(16)18(11-24)28-14/h6-8,12,14,16,18,20,24H,2-5,9-11H2,1H3,(H2,22,23,26)/t14-,16+,18+,20-/m0/s1				lincs	LSM-12453;	;formula	C21H28N2O6
chebi:27458		chebi:20213	chebi:1691		3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA		C48H80N7O21P3S	1216.16900	InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25?,26+,27-,28-,29+,30+,31?,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1	3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA	3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-coenzyme A	3alpha,7alpha,12alpha,24zeta-Tetrahydroxy-5beta-cholestanoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}	PXHZOQNODUPJKC-YZBUYOTGSA-N	[H][C@@](C)(CCC(O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C		chebi:23197		kegg	C05450;	;formula	C48H80N7O21P3S
chebi:39408		chebi:39008	chebi:39009	chebi:44084		2-(N-morpholiniumyl)ethanesulfonate		C6H13NO4S	[H][N+]1(CCOCC1)CCS([O-])(=O)=O	195.23776	2-(morpholin-4-ium-4-yl)ethanesulfonate	2-(N-MORPHOLINO)-ETHANESULFONIC ACID	2-morpholin-4-ium-4-ylethanesulfonate	InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)	SXGZJKUKBWWHRA-UHFFFAOYSA-N				drugbank	DB03814;	;pdbechem	MES;	;formula	C6H13NO4S	195.23776
chebi:5597				HR 780		CC(C)c1nc(cc(-c2ccc(F)cc2)c1\\C=C\\[C@@H]1C[C@@H](O)CC(=O)O1)-c1ccccc1	LJIZUXQINHXGAO-ITWZMISCSA-N	InChI=1S/C27H26FNO3/c1-17(2)27-23(13-12-22-14-21(30)15-26(31)32-22)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19/h3-13,16-17,21-22,30H,14-15H2,1-2H3/b13-12+/t21-,22-/m1/s1	C27H26FNO3	Glenvastatin	431.500	HR 780				cas	122254-45-9;	;kegg	C11699;	;formula	C27H26FNO3
chebi:85463				O-octadecadienoyl-L-carnitine		423.62910	C25H45NO4	C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O	O-octadecadienoyl-(R)-carnitine	O-octadecadienoyl-L-carnitines	O-octadecadienoyl-(R)-carnitines		chebi:86480	chebi:75659		formula	C25H45NO4
chebi:112458				1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea		526.553	IQZUEXURVFCKFC-CSODHUTKSA-N	InChI=1S/C24H33F3N6O4/c1-16-12-32(17(2)14-34)22(35)8-5-9-33-20(11-28-30-33)15-37-21(16)13-31(3)23(36)29-19-7-4-6-18(10-19)24(25,26)27/h4,6-7,10-11,16-17,21,34H,5,8-9,12-15H2,1-3H3,(H,29,36)/t16-,17+,21+/m0/s1	C24H33F3N6O4	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@H](C)CO		chebi:24995		lincs	LSM-23870;	;formula	C24H33F3N6O4
chebi:69572				Alpinnanin B		COc1cc(O)c([C@@H](\\C=C\\C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)\\C=C\\c1ccccc1	550.64090	InChI=1S/C35H34O6/c1-41-32-23-31(39)33(35(40)34(32)30(38)22-16-25-11-6-3-7-12-25)29(26-17-20-28(37)21-18-26)14-8-13-27(36)19-15-24-9-4-2-5-10-24/h2-12,14,16-18,20-23,27,29,36-37,39-40H,13,15,19H2,1H3/b14-8+,22-16+/t27-,29+/m1/s1	DJTINKKXBIBDGX-SVQXNTIBSA-N	C35H34O6	(E)-1-[2,4-dihydroxy-3-[(E,1S,5S)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-2-enyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one				pmid	21942765;	;formula	C35H34O6
chebi:129941				(6R,7S,8S)-N-(3-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C25H26FN3O3	435.492	CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC(=CC=C4)F	UCBYLLYLADIOJP-ZDXQCDESSA-N	InChI=1S/C25H26FN3O3/c1-2-3-4-6-17-9-11-18(12-10-17)24-21-14-28(15-23(31)29(21)22(24)16-30)25(32)27-20-8-5-7-19(26)13-20/h5,7-13,21-22,24,30H,2-3,14-16H2,1H3,(H,27,32)/t21-,22+,24-/m0/s1				lincs	LSM-41492;	;formula	C25H26FN3O3
chebi:108947				N-(1,3-benzodioxol-5-yl)-2-(2,4-dimethylphenoxy)acetamide		CC1=CC(=C(C=C1)OCC(=O)NC2=CC3=C(C=C2)OCO3)C	C17H17NO4	FSGKMSJYQKDZPE-UHFFFAOYSA-N	299.322	InChI=1S/C17H17NO4/c1-11-3-5-14(12(2)7-11)20-9-17(19)18-13-4-6-15-16(8-13)22-10-21-15/h3-8H,9-10H2,1-2H3,(H,18,19)				lincs	LSM-20345;	;formula	C17H17NO4
chebi:77617				senecionine(1+)		senecionine	C\\C=C1\\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[NH+]3CC[C@@H](OC1=O)[C@@H]23	senecionine cation	HKODIGSRFALUTA-JTLQZVBZSA-O	336.40220	12-hydroxy-11,16-dioxosenecionan-4-ium	C18H26NO5	InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/p+1/b12-4-/t11-,14-,15-,18-/m1/s1				formula	C18H26NO5
chebi:103862				1-(5-bromo-2-thiophenyl)-2-[(5-methoxy-1-methyl-2-benzimidazolyl)thio]ethanone		CN1C2=C(C=C(C=C2)OC)N=C1SCC(=O)C3=CC=C(S3)Br	KYWBSXBSDBEGKE-UHFFFAOYSA-N	InChI=1S/C15H13BrN2O2S2/c1-18-11-4-3-9(20-2)7-10(11)17-15(18)21-8-12(19)13-5-6-14(16)22-13/h3-7H,8H2,1-2H3	397.312	C15H13BrN2O2S2				lincs	LSM-15213;	;formula	C15H13BrN2O2S2
chebi:10076				Xerantholide		C15H18O3	246.302	Xerantholide	InChI=1S/C15H18O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h7,10,12,14H,3-6H2,1-2H3/t7-,10-,12+,14-/m0/s1	C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC2=C(C)C(=O)C[C@@H]12	UQNONRHPSCIIJO-BNYHBGRESA-N		chebi:37667		cas	65017-97-2;	;kegg	C09605;	;knapsack	C00003396;	;formula	C15H18O3
chebi:120885				4-[4-(3-chlorophenyl)-1-piperazinyl]aniline		IBQKAPDMHHRMRH-UHFFFAOYSA-N	287.788	InChI=1S/C16H18ClN3/c17-13-2-1-3-16(12-13)20-10-8-19(9-11-20)15-6-4-14(18)5-7-15/h1-7,12H,8-11,18H2	C16H18ClN3	C1CN(CCN1C2=CC=C(C=C2)N)C3=CC(=CC=C3)Cl				lincs	LSM-32328;	;formula	C16H18ClN3
chebi:87323				2-phenylethyl pentanoate		2-phenylethyl pentanoate	CCCCC(=O)OCCc1ccccc1	2-phenethyl valerate	InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3	206.28080	valeric acid phenethyl ester	C13H18O2	PDGPIBIURNPBSE-UHFFFAOYSA-N		chebi:35748		cas	7460-74-4;	;reaxys	3275613;	;formula	C13H18O2
chebi:122127				2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]thio]-1-(1H-indol-3-yl)-2-phenylethanone		XEMJLSFPVMSMKU-UHFFFAOYSA-N	C26H23N5O3S	485.560	InChI=1S/C26H23N5O3S/c1-33-21-13-12-17(14-22(21)34-2)25-29-30-26(31(25)27)35-24(16-8-4-3-5-9-16)23(32)19-15-28-20-11-7-6-10-18(19)20/h3-15,24,28H,27H2,1-2H3	COC1=C(C=C(C=C1)C2=NN=C(N2N)SC(C3=CC=CC=C3)C(=O)C4=CNC5=CC=CC=C54)OC				lincs	LSM-33570;	;formula	C26H23N5O3S
chebi:130856				N-[[(2R,3R,4S)-1-acetyl-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylpropanamide		398.471	InChI=1S/C23H27FN2O3/c1-4-22(29)25(3)13-20-23(21(14-27)26(20)15(2)28)17-11-9-16(10-12-17)18-7-5-6-8-19(18)24/h5-12,20-21,23,27H,4,13-14H2,1-3H3/t20-,21+,23+/m0/s1	LFVZONGIIWXQAC-QZNHQXDQSA-N	C23H27FN2O3	CCC(=O)N(C)C[C@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CC=CC=C3F				lincs	LSM-42405;	;formula	C23H27FN2O3
chebi:84922				16-methyloctadecan-1-ol		16-methyloctadecan-1-ol	InChI=1S/C19H40O/c1-3-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20/h19-20H,3-18H2,1-2H3	C19H40O	CCC(C)CCCCCCCCCCCCCCCO	16-methylstearyl alcohol	284.52030	OZIRXBOVLMZHDU-UHFFFAOYSA-N		chebi:77396		reaxys	1758383;	;formula	C19H40O
chebi:35064				alpha-Zearalanol		Zeranol	C18H26O5	InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1	alpha-Zearalanol	322.397	DWTTZBARDOXEAM-GXTWGEPZSA-N	C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1		chebi:25106		cas	26538-44-3;	;kegg	D06362	C14752;	;formula	C18H26O5
chebi:106389				(2R,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		372.258	C15H22BrN3O3	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CNC)Br)[C@@H](C)CO	InChI=1S/C15H22BrN3O3/c1-9-7-19(10(2)8-20)15(21)12-4-11(16)5-18-14(12)22-13(9)6-17-3/h4-5,9-10,13,17,20H,6-8H2,1-3H3/t9-,10-,13-/m0/s1	WOUSVQRWYFHTGE-KWBADKCTSA-N		chebi:35618		lincs	LSM-17748;	;formula	C15H22BrN3O3
chebi:125880				1-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-methoxyphenyl)urea		QWIQMHSQTXUQBK-FONBTEPMSA-N	590.668	InChI=1S/C32H38N4O7/c1-20-15-36(21(2)18-37)31(38)25-6-5-7-26(34-32(39)33-23-9-11-24(40-4)12-10-23)30(25)43-29(20)17-35(3)16-22-8-13-27-28(14-22)42-19-41-27/h5-14,20-21,29,37H,15-19H2,1-4H3,(H2,33,34,39)/t20-,21+,29-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	C32H38N4O7				lincs	LSM-37447;	;formula	C32H38N4O7
chebi:75205				2'-linoleoylcardiolipin(2-)		CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	1-1'-diacyl-2-acyl-2'-(9Z,12Z)-octadecadienoylcardiolipin(2-)	linoleoyl-CL(2-)	1'-[1,2-diacyl-sn-glycero-3-phospho],3'-[1-acyl,2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phospho]-glycerol	C30H47O17P2R3		chebi:62237		formula	C30H47O17P2R3
chebi:128908				N-[(3R,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		601.799	BVXYTNIWYSYKAL-CNFUJFEGSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4	C32H47N3O6S	InChI=1S/C32H47N3O6S/c1-23-19-35(24(2)22-36)32(37)29-18-27(33-42(38,39)28-11-6-5-7-12-28)15-16-30(29)41-25(3)10-8-9-17-40-31(23)21-34(4)20-26-13-14-26/h5-7,11-12,15-16,18,23-26,31,33,36H,8-10,13-14,17,19-22H2,1-4H3/t23-,24-,25+,31+/m0/s1		chebi:24995		lincs	LSM-40460;	;formula	C32H47N3O6S
chebi:123134				N-[(1S,3S,4aS,9aR)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C27H31ClN2O6	OKSBXXIUCLCGOM-IFPZXYOKSA-N	InChI=1S/C27H31ClN2O6/c28-18-3-1-16(2-4-18)14-29-25(32)13-20-12-22-21-11-19(30-27(33)17-7-9-34-10-8-17)5-6-23(21)36-26(22)24(15-31)35-20/h1-6,11,17,20,22,24,26,31H,7-10,12-15H2,(H,29,32)(H,30,33)/t20-,22-,24-,26+/m0/s1	514.999	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl				lincs	LSM-34576;	;formula	C27H31ClN2O6
chebi:127067				1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		554.660	C28H34N4O6S	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO	MYLZFEJTJGFFCG-MVYHEMRASA-N	InChI=1S/C28H34N4O6S/c1-18-15-32(19(2)17-33)27(34)23-14-21(30-39(4,36)37)12-13-25(23)38-26(18)16-31(3)28(35)29-24-11-7-9-20-8-5-6-10-22(20)24/h5-14,18-19,26,30,33H,15-17H2,1-4H3,(H,29,35)/t18-,19+,26+/m1/s1				lincs	LSM-38630;	;formula	C28H34N4O6S
chebi:37173				silanol		[H][Si]([H])([H])O	H4OSi	48.11666	SCPYDCQAZCOKTP-UHFFFAOYSA-N	silanol	hydroxysilane	InChI=1S/H4OSi/c1-2/h1H,2H3				wikipedia	Silanol;	;cas	14475-38-8;	;gmelin	384;	;reaxys	13193608;	;formula	H4OSi
chebi:70606				Gumoside A		[H][C@]1(O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1CC(=C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@]2(C)CC[C@@H](O)C(C)(C)[C@@]12[H]	692.74720	C35H48O14	NYTFNIAPHAVHOA-ORYSZERHSA-N	InChI=1S/C35H48O14/c1-17-11-22(48-31-28(41)27(40)26(39)23(49-31)14-45-32-30(42)35(43,15-36)16-46-32)29-33(2,3)24(37)9-10-34(29,4)20(17)13-44-19-7-5-18-6-8-25(38)47-21(18)12-19/h5-8,12,20,22-24,26-32,36-37,39-43H,1,9-11,13-16H2,2-4H3/t20-,22-,23-,24-,26-,27+,28-,29-,30+,31-,32-,34+,35-/m1/s1				pmid	20961138;	;formula	C35H48O14
chebi:69032				Talathermophilins A		YIQGITGRXJJWJG-WJDWOHSUSA-N	CC1(C)Oc2ccc3c(\\C=C4/NC(=O)CNC4=O)c([nH]c3c2C=C1)C(C)(C)C=C	InChI=1S/C23H25N3O3/c1-6-22(2,3)20-15(11-16-21(28)24-12-18(27)25-16)13-7-8-17-14(19(13)26-20)9-10-23(4,5)29-17/h6-11,26H,1,12H2,2-5H3,(H,24,28)(H,25,27)/b16-11-	391.46290	(3Z)-3-[[7,7-dimethyl-2-(2-methylbut-3-en-2-yl)-1H-pyrano[2,3-g]indol-3-yl]methylidene]piperazine-2,5-dione	C23H25N3O3				pmid	21967034;	;formula	C23H25N3O3
chebi:60609				rhodamine B 6-isothiocyanate		CCN(CC)c1ccc2c(-c3cc(ccc3C(O)=O)N=C=S)c3ccc(cc3oc2c1)=[N+](CC)CC	rhodamine B isothiocyanate 6-isomer	AVJBELCJSGWQNV-UHFFFAOYSA-O	RITC	500.63200	N-[9-(2-carboxy-5-isothiocyanatophenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium chloride	InChI=1S/C29H29N3O3S/c1-5-31(6-2)20-10-13-23-26(16-20)35-27-17-21(32(7-3)8-4)11-14-24(27)28(23)25-15-19(30-18-36)9-12-22(25)29(33)34/h9-17H,5-8H2,1-4H3/p+1	C29H30N3O3S				pmid	20371259;	;formula	C29H30N3O3S
chebi:133488				[(ppy)2Ir(mbpy-monoacid)]Cl		C34H30ClIrN4O2	Ir-Cooh	[Cl-].C1=C2C(=CC=C1)C=3N(=CC=CC3)[Ir]245(N6=CC=C(C=C6C=7N4=CC=C(C7)C(=O)O)C)N8=CC=CC=C8C9=CC=CC=C95	754.298	InChI=1S/C12H10N2O2.2C11H8N.ClH.Ir/c1-8-2-4-13-10(6-8)11-7-9(12(15)16)3-5-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h2-7H,1H3,(H,15,16);2*1-6,8-9H;1H;/p-1	RWTPLZNSIDEMQA-UHFFFAOYSA-M		chebi:33575		pmid	25890727;	;formula	C34H30ClIrN4O2
chebi:64156				imetit		NC(=N)SCCc1c[nH]cn1	170.23500	InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)	PEHSVUKQDJULKE-UHFFFAOYSA-N	S-(2-(4-Imidazolyl)ethyl)isothiourea	2-(1H-imidazol-4-yl)ethyl carbamimidothioate	C6H10N4S				cas	102203-18-9;	;wikipedia	Imetit;	;kegg	C17931;	;reaxys	880781;	;formula	C6H10N4S
chebi:75092		chebi:6998		morin		2',4',3,5,7-Pentahydroxyflavone	2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one	302.23570	3,5,7,2',4'-Pentahydroxyflavone	C15H10O7	2',3,4',5,7-Pentahydroxyflavone	2',4',5,7-Tetrahydroxyflavan-3-ol	YXOLAZRVSSWPPT-UHFFFAOYSA-N	C.I.Natural Yellow 8	InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H	2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one	Oc1ccc(c(O)c1)-c1oc2cc(O)cc(O)c2c(=O)c1O	2',4',5,7-Tetrahydroxyflavonol		chebi:52267		wikipedia	Morin_(flavonol);	;lincs	LSM-36988;	;kegg	C10105;	;hmdb	HMDB30796;	;formula	C15H10O7;	;lipid_maps_instance	LMPK12112517;	;cas	480-16-0;	;reaxys	327474;	;knapsack	C00004624;	;pmid	16806951	23279849	23254912	23757948	23432089	19774509	23030699	19539802	23952478	23590821	22740350	23352912	23384060	15516722	18629640
chebi:112877				4,5-dimethyl-2-[[[(1-oxo-3-thiophen-2-ylprop-2-enyl)amino]-sulfanylidenemethyl]amino]-3-thiophenecarboxylic acid ethyl ester		394.535	C17H18N2O3S3	CCOC(=O)C1=C(SC(=C1C)C)NC(=S)NC(=O)C=CC2=CC=CS2	InChI=1S/C17H18N2O3S3/c1-4-22-16(21)14-10(2)11(3)25-15(14)19-17(23)18-13(20)8-7-12-6-5-9-24-12/h5-9H,4H2,1-3H3,(H2,18,19,20,23)	BPYSVVWTKRDOGG-UHFFFAOYSA-N		chebi:48436		lincs	LSM-24287;	;formula	C17H18N2O3S3
chebi:90169				alpha-Neup5Ac-(2->8)-alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc		Neu5Acalpha2-8Neu5Gcalpha2-3Galbeta1-4GlcNAc	alpha-N-acetylneuraminyl-(2->8)-alpha-N-glycoloylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(CO)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O)O)O[C@H]4[C@@H]([C@H](C(O[C@@H]4CO)O)NC(C)=O)O	alpha-Neu5Ac-(2->8)-alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-D-GlcNAc	LFSRTBCQYLOLDP-NXQFGNLWSA-N	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-(2-hydroxyacetamido)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	C36H59N3O28	981.858	N-acetyl-alpha-neuraminyl-(2->8)-N-glycoloyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl--D-glucosamine	InChI=1S/C36H59N3O28/c1-10(45)37-19-12(47)3-35(33(57)58,65-28(19)22(51)14(49)5-40)64-16(7-42)24(53)29-20(39-18(50)9-44)13(48)4-36(66-29,34(59)60)67-30-23(52)15(6-41)62-32(26(30)55)63-27-17(8-43)61-31(56)21(25(27)54)38-11(2)46/h12-17,19-32,40-44,47-49,51-56H,3-9H2,1-2H3,(H,37,45)(H,38,46)(H,39,50)(H,57,58)(H,59,60)/t12-,13-,14+,15+,16+,17+,19+,20+,21+,22+,23-,24+,25+,26+,27+,28+,29+,30-,31?,32-,35+,36-/m0/s1	Neu5Aca2-8Neu5Gca2-3Galb1-4GlcNAc				pmid	25568069;	;formula	C36H59N3O28
chebi:72933				cardiolipin 80:16(2-)		CL 80:16	OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	1544.0012	C89H140O17P2		chebi:62237		pmid	18454555	18373617	18703489;	;formula	C89H140O17P2
chebi:59455				chlormerodrin ((197)Hg)		chlormerodrin Hg 197	chloro(2-methoxy-3-ureidopropyl)((197)Hg)mercury(II)	chlormerodrin (197Hg)	[3-(carbamoylamino)-2-methoxypropyl](chloro)((197)Hg)mercury	InChI=1S/C4H9O.ClH.Hg/c1-4(2)5-3;;/h4H,1H2,2-3H3;1H;/q;;+1/p-1/i;;1-4	305.53400	C4H9ClHgO	3-ureido-2-methoxypropyl((197)Hg)mercury(II) chloride	XVUKSLOWICFXTO-WUYZZQIKSA-M	COC(C)C[197Hg]Cl		chebi:59445		cas	10375-56-1;	;drugbank	DB00534;	;kegg	D03465;	;formula	C4H9ClHgO
chebi:2169				6-Acetylpicropolin		InChI=1S/C24H28O9/c1-13-19(27)20(32-15(3)26)24(12-30-14(2)25)18(5-4-7-22(24)11-31-22)23(13)9-17(33-21(23)28)16-6-8-29-10-16/h6,8,10,13,17-18,20H,4-5,7,9,11-12H2,1-3H3/t13-,17+,18-,20+,22+,23-,24+/m1/s1	OATKJIMDMRXKBR-ATQQKGJMSA-N	C24H28O9	C[C@@H]1C(=O)[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CCC[C@]22CO2)[C@@]11C[C@H](OC1=O)c1ccoc1	460.475	6-Acetylpicropolin		chebi:23482		cas	116187-56-5;	;kegg	C09055;	;formula	C24H28O9
chebi:74842				ancitabine(1+)		226.20930	BBDAGFIXKZCXAH-CCXZUQQUSA-O	C9H12N3O4	InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/p+1/t4-,6-,7+,8-/m1/s1	[H+].OC[C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn23)[C@@H]1O				formula	C9H12N3O4
chebi:92536				N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-2,2-difluoroacetamide		C1CNCC2=C1C(=C(S2)NC(=O)C(F)F)C3=NC4=CC=CC=C4S3	C16H13F2N3OS2	365.423	NRYSIYZIRHQJSQ-UHFFFAOYSA-N	InChI=1S/C16H13F2N3OS2/c17-13(18)14(22)21-16-12(8-5-6-19-7-11(8)24-16)15-20-9-3-1-2-4-10(9)23-15/h1-4,13,19H,5-7H2,(H,21,22)				lincs	LSM-2670;	;formula	C16H13F2N3OS2
chebi:114572				3-[(1-cyclopentyl-5-tetrazolyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methoxy-1H-quinolin-2-one		456.541	InChI=1S/C26H28N6O2/c1-34-21-11-10-18-14-22(26(33)27-23(18)15-21)24(25-28-29-30-32(25)20-8-4-5-9-20)31-13-12-17-6-2-3-7-19(17)16-31/h2-3,6-7,10-11,14-15,20,24H,4-5,8-9,12-13,16H2,1H3,(H,27,33)	COC1=CC2=C(C=C1)C=C(C(=O)N2)C(C3=NN=NN3C4CCCC4)N5CCC6=CC=CC=C6C5	C26H28N6O2	FRLDXENFROMZGP-UHFFFAOYSA-N				lincs	LSM-26033;	;formula	C26H28N6O2
chebi:87469				benzo scarlet 4BNS free acid		direct red 72 free acid	InChI=1S/C38H28N6O13S3/c1-57-28-4-2-3-26(19-28)41-43-34-32(59(51,52)53)17-22-14-24(8-11-30(22)36(34)45)39-38(47)40-25-9-12-31-23(15-25)18-33(60(54,55)56)35(37(31)46)44-42-27-7-5-21-16-29(58(48,49)50)10-6-20(21)13-27/h2-19,45-46H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)	LKEXMQMWPUWGCE-UHFFFAOYSA-N	C38H28N6O13S3	872.85600	amyloid red free acid	4-hydroxy-7-[({5-hydroxy-6-[(3-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl}carbamoyl)amino]-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid	COc1cccc(c1)N=Nc1c(O)c2ccc(NC(=O)Nc3ccc4c(O)c(N=Nc5ccc6cc(ccc6c5)S(O)(=O)=O)c(cc4c3)S(O)(=O)=O)cc2cc1S(O)(=O)=O		chebi:35618	chebi:36336		formula	C38H28N6O13S3
chebi:103586				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		532.608	InChI=1S/C26H32N2O8S/c1-17-2-6-21(7-3-17)37(31,32)28-13-19(29)14-33-15-25-22(28)8-5-20(36-25)11-26(30)27-12-18-4-9-23-24(10-18)35-16-34-23/h2-4,6-7,9-10,19-20,22,25,29H,5,8,11-16H2,1H3,(H,27,30)/t19-,20+,22-,25+/m0/s1	CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)NCC4=CC5=C(C=C4)OCO5)O	C26H32N2O8S	HNAQDDNENYJUKU-FOTFPPMPSA-N		chebi:35358		lincs	LSM-14930;	;formula	C26H32N2O8S
chebi:112695				6,6-dimethyl-5,8-dihydropyrano[4,5]thieno[1,2-c]pyrimidin-4-amine		InChI=1S/C11H13N3OS/c1-11(2)3-6-7(4-15-11)16-10-8(6)9(12)13-5-14-10/h5H,3-4H2,1-2H3,(H2,12,13,14)	IPQMQCWBHBHOLZ-UHFFFAOYSA-N	C11H13N3OS	235.307	CC1(CC2=C(CO1)SC3=NC=NC(=C23)N)C				lincs	LSM-24105;	;formula	C11H13N3OS
chebi:35943				dioxidosulfanidosulfate(1-)		97.13874	[SO2(SH)](-)	HO2S2	QAMMXRHDATVZSO-UHFFFAOYSA-M	[O-]S(S)=O	InChI=1S/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-1	dioxidosulfanidosulfate(1-)		chebi:35944		formula	HO2S2
chebi:121714				2-(1-oxopropylamino)acetic acid phenacyl ester		CCC(=O)NCC(=O)OCC(=O)C1=CC=CC=C1	InChI=1S/C13H15NO4/c1-2-12(16)14-8-13(17)18-9-11(15)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16)	249.263	C13H15NO4	ZSCYIFHRAOGUKU-UHFFFAOYSA-N		chebi:51569		lincs	LSM-33157;	;formula	C13H15NO4
chebi:65388				Aloe C-glucosylchromone		[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)\\C=C\\c1ccccc1)c1c(OC)cc(C)c2c1oc(C[C@@H](C)O)cc2=O	540.55840	8-[C-beta-D-[2-O-(E)-cinnamoyl]glucopyranosyl]-2-[(R)-2-hydroxypropyl]-7-methoxy-5-methylchromone	InChI=1S/C29H32O10/c1-15-11-20(36-3)24(27-23(15)19(32)13-18(37-27)12-16(2)31)28-29(26(35)25(34)21(14-30)38-28)39-22(33)10-9-17-7-5-4-6-8-17/h4-11,13,16,21,25-26,28-31,34-35H,12,14H2,1-3H3/b10-9+/t16-,21-,25-,26+,28+,29-/m1/s1	C29H32O10	YDJIHVUNYBLYLF-CNYNUZHASA-N	(1S)-1,5-anhydro-1-{2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxo-4H-chromen-8-yl}-2-O-[(2E)-3-phenylprop-2-enoyl]-D-glucitol		chebi:35681	chebi:36087		pmid	8778246;	;formula	C29H32O10
chebi:48399				13(2)-carboxypyropheophorbide a		(3S,4S,21R)-3-(2-carboxyethyl)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbine-21-carboxylic acid	HSGTVFFMFUJNOZ-NFFVJZDFSA-N	578.65772	C-132-Carboxylpyropheophorbide a	C34H34N4O5	InChI=1S/C34H34N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21/h7,11-13,16,20,30,35,38H,1,8-10H2,2-6H3,(H,39,40)(H,42,43)/b21-11-,22-12-,23-11-,24-13-,25-12-,26-13-,31-29-/t16-,20-,30+/m0/s1	CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4[C@@H](C(O)=O)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C				beilstein	10051785;	;kegg	C18063;	;formula	C34H34N4O5
chebi:50464		chebi:30826	chebi:46425		cis-vaccenic acid		CCCCCC\\C=C/CCCCCCCCCC(O)=O	(Z)-octadec-11-enoic acid	282.46136	trans-11-Octadecensaeure	UWHZIFQPPBDJPM-FPLPWBNLSA-N	VACCENIC ACID	C18H34O2	cis-octadec-11-enoic acid	(11Z)-octadec-11-enoic acid	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-	(Z)-11-octadecenoic acid	cis-11-octadecenoic acid	asclepic acid		chebi:36023		beilstein	1726565;	;pdbechem	VCA;	;formula	C18H34O2	282.46136;	;lipid_maps_instance	LMFA01030076;	;cas	506-17-2;	;reaxys	1726565;	;pmid	7050094
chebi:110601				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C25H38N4O6	LEPGJAGERZQBIM-IEGUWTFLSA-N	490.593	InChI=1S/C25H38N4O6/c1-17-13-29(24(31)15-28-8-10-34-11-9-28)18(2)16-35-22-12-20(26-19(3)30)6-7-21(22)25(32)27(4)14-23(17)33-5/h6-7,12,17-18,23H,8-11,13-16H2,1-5H3,(H,26,30)/t17-,18+,23-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN3CCOCC3		chebi:24995		lincs	LSM-22046;	;formula	C25H38N4O6
chebi:129150				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54	C39H47N5O6	UHIMEEWAODCTDO-FRTDHOJOSA-N	681.822	InChI=1S/C39H47N5O6/c1-26-23-44(27(2)25-45)38(47)33-22-31(41-37(46)30-17-19-40-20-18-30)15-16-35(33)50-28(3)10-7-8-21-49-36(26)24-43(4)39(48)42-34-14-9-12-29-11-5-6-13-32(29)34/h5-6,9,11-20,22,26-28,36,45H,7-8,10,21,23-25H2,1-4H3,(H,41,46)(H,42,48)/t26-,27+,28+,36-/m1/s1		chebi:24995		lincs	LSM-40701;	;formula	C39H47N5O6
chebi:105048				1-[4-(2-chlorophenoxy)butyl]imidazole		InChI=1S/C13H15ClN2O/c14-12-5-1-2-6-13(12)17-10-4-3-8-16-9-7-15-11-16/h1-2,5-7,9,11H,3-4,8,10H2	XOMVWWHMMQAEMP-UHFFFAOYSA-N	C1=CC=C(C(=C1)OCCCCN2C=CN=C2)Cl	250.724	C13H15ClN2O		chebi:35618		lincs	LSM-16411;	;formula	C13H15ClN2O
chebi:101002				2-[(3S,6aS,8S,10aS)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide		460.519	ZIIKQONHXRNGRF-UOVPBQLFSA-N	InChI=1S/C20H29FN2O7S/c1-28-9-8-22-20(25)10-15-6-7-17-18(30-15)13-29-12-14(24)11-23(17)31(26,27)19-5-3-2-4-16(19)21/h2-5,14-15,17-18,24H,6-13H2,1H3,(H,22,25)/t14-,15-,17-,18+/m0/s1	C20H29FN2O7S	COCCNC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2S(=O)(=O)C3=CC=CC=C3F)O		chebi:35358		lincs	LSM-12375;	;formula	C20H29FN2O7S
chebi:103305				LSM-14649		C27H33FN4O4	ZXRDMZYXGOPOHF-ZMUKGBGYSA-N	496.575	InChI=1S/C27H33FN4O4/c1-4-8-17-11-12-21-24-23(25(34)29-13-7-14-30(2)3)19(16-33)22(15-31(21)26(17)35)32(24)27(36)18-9-5-6-10-20(18)28/h4-6,8-12,19,22-24,33H,7,13-16H2,1-3H3,(H,29,34)/t19-,22-,23+,24+/m0/s1	CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3C(=O)C4=CC=CC=C4F)CN2C1=O)CO)C(=O)NCCCN(C)C				lincs	LSM-14649;	;formula	C27H33FN4O4
chebi:66404				moromycin B		IVVLBSCKLIYBCU-GEMPFEMJSA-N	InChI=1S/C31H30O10/c1-12-18(32)8-22-30(39-12)41-29-13(2)38-20(9-21(29)40-22)15-6-7-17-25(26(15)34)28(36)16-5-4-14-10-31(3,37)11-19(33)23(14)24(16)27(17)35/h4-7,12-13,20-22,29-30,34,37H,8-11H2,1-3H3/t12-,13+,20+,21+,22-,29+,30-,31+/m0/s1	C31H30O10	562.56390	[H][C@@]12C[C@@H](O[C@H](C)[C@@]1([H])O[C@]1([H])O[C@@H](C)C(=O)C[C@]1([H])O2)c1ccc2C(=O)c3c(ccc4C[C@@](C)(O)CC(=O)c34)C(=O)c2c1O				pmid	18666798;	;formula	C31H30O10;	;reaxys	19172513
chebi:59329				(S)-carbinoxamine		(-)-carbinoxamine	OJFSXZCBGQGRNV-INIZCTEOSA-N	rotoxamina	C16H19ClN2O	(-)-2-(p-chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine	rotoxaminum	CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1	rotoxamine	2-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine	290.78800	(S)-(-)-carbinoxamine	InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/t16-/m0/s1	levocarbinoxamine		chebi:3398		beilstein	1541461;	;kegg	D05769;	;formula	C16H19ClN2O;	;patent	GB905993;	;cas	5560-77-0;	;drugbank	DB00748;	;reaxys	1541461
chebi:101187				2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		COC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5CC5	C25H30N2O7S	InChI=1S/C25H30N2O7S/c1-32-17-5-7-19(8-6-17)35(30,31)27-16-4-9-22-20(10-16)21-11-18(33-23(14-28)25(21)34-22)12-24(29)26-13-15-2-3-15/h4-10,15,18,21,23,25,27-28H,2-3,11-14H2,1H3,(H,26,29)/t18-,21+,23+,25-/m0/s1	UYFCGOQSYKFWAJ-PFJUQGFLSA-N	502.582		chebi:35358		lincs	LSM-12556;	;formula	C25H30N2O7S
chebi:116800				2-phenyl-5-sulfanylidene-3,7,8,9,10,11-hexahydropyrazolo[4,5]pyrimido[3,5-a]azepin-1-one		InChI=1S/C16H16N4OS/c21-15-13-12-9-5-2-6-10-19(12)16(22)17-14(13)18-20(15)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,17,18,22)	312.391	QUUZUIMRZFXPLL-UHFFFAOYSA-N	C16H16N4OS	C1CCC2=C3C(=NC(=S)N2CC1)NN(C3=O)C4=CC=CC=C4				lincs	LSM-28252;	;formula	C16H16N4OS
chebi:118370				2-chloro-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propyl-1-triazolyl)ethyl]-3-oxanyl]benzenesulfonamide		CCCC1=CN(N=N1)CC[C@@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3Cl	442.962	C19H27ClN4O4S	PYJMYSQFCOCJMQ-CGTJXYLNSA-N	InChI=1S/C19H27ClN4O4S/c1-2-5-14-12-24(23-21-14)11-10-15-8-9-17(18(13-25)28-15)22-29(26,27)19-7-4-3-6-16(19)20/h3-4,6-7,12,15,17-18,22,25H,2,5,8-11,13H2,1H3/t15-,17+,18+/m0/s1				lincs	LSM-29819;	;formula	C19H27ClN4O4S
chebi:59984				2,5-furandimethanol		InChI=1S/C6H8O3/c7-3-5-1-2-6(4-8)9-5/h1-2,7-8H,3-4H2	128.12590	C6H8O3	DSLRVRBSNLHVBH-UHFFFAOYSA-N	2,5-furanylmethanol	OCc1ccc(CO)o1	2,5-Bis(hydroxymethyl)furan	Furan-2,5-diyldimethanol				cas	1883-75-6;	;beilstein	114239;	;gmelin	1042677;	;formula	C6H8O3
chebi:119615				2-(dimethylamino)-N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyridin-4-yl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		C24H34N4O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)CN(C)C)[C@@H](C)CO	InChI=1S/C24H34N4O5S/c1-17-13-28(18(2)16-29)34(31,32)23-7-6-20(19-8-10-25-11-9-19)12-21(23)33-22(17)14-27(5)24(30)15-26(3)4/h6-12,17-18,22,29H,13-16H2,1-5H3/t17-,18-,22+/m0/s1	490.618	NALQGZGZTMNLHT-NPPFBWRTSA-N				lincs	LSM-31061;	;formula	C24H34N4O5S
chebi:68841				gadobutrol		gadobutrolum	OC[C@H](O)[C@H](CO)[N+]12CC[N+]3(CC[N+]4(CC[N+](CC1)(CC([O-])=O)[Gd-]234)CC([O-])=O)CC([O-])=O	Gd-DO3A-butriol	Gadolinium-DO3A-butriol	gadobutrol	InChI=1S/C18H34N4O9.Gd/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3/t14-,15-;/m0./s1	rac-[2,2',2''-{10-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl-kappa(4)N(1),N(4),N(7),N(10)}triacetato(3-)]gadolinium	C18H31GdN4O9	Gadavist	ZPDFIIGFYAHNSK-YYLIZZNMSA-K	604.71000				wikipedia	Gadobutrol;	;kegg	D07420;	;hmdb	HMDB15649;	;formula	C18H31GdN4O9;	;drugbank	DB06703;	;cas	770691-21-9;	;patent	US2007202047;	;pmid	22848033	22383237	22898688	23011188	22645046	22997905	22297185	22749801	22183078	21980209	22409261	22451545	22797979	22543971	22772150	22826184;	;reaxys	15557943
chebi:114838				4-[[3-(4-chlorophenyl)-5-isoxazolyl]methyl]-1-[(2-methylpropan-2-yl)oxy-oxomethyl]-4-piperidinecarboxylic acid		C21H25ClN2O5	InChI=1S/C21H25ClN2O5/c1-20(2,3)28-19(27)24-10-8-21(9-11-24,18(25)26)13-16-12-17(23-29-16)14-4-6-15(22)7-5-14/h4-7,12H,8-11,13H2,1-3H3,(H,25,26)	CC(C)(C)OC(=O)N1CCC(CC1)(CC2=CC(=NO2)C3=CC=C(C=C3)Cl)C(=O)O	420.887	CJEIOHLLURWDLL-UHFFFAOYSA-N		chebi:33575		lincs	LSM-26300;	;formula	C21H25ClN2O5
chebi:96323				3-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		571.687	C29H37N3O7S	ZBKDHRFNQBVZSS-ASHZAFPQSA-N	InChI=1S/C29H37N3O7S/c1-19-15-32(20(2)17-33)40(35,36)28-12-9-22(21-7-5-4-6-8-21)13-26(28)39-27(19)16-31(3)29(34)30-23-10-11-24-25(14-23)38-18-37-24/h7,9-14,19-20,27,33H,4-6,8,15-18H2,1-3H3,(H,30,34)/t19-,20+,27+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@H](C)CO				lincs	LSM-7702;	;formula	C29H37N3O7S
chebi:53502				beryllium sulfate tetrahydrate		beryllium sulfate--water (1/4)	BeH8O8S	Beryllium sulphate tetrahydrate	Beryllium sulfate tetrahydrate	177.13600	[Be++].O.O.O.O.[O-]S([O-])(=O)=O	InChI=1S/Be.H2O4S.4H2O/c;1-5(2,3)4;;;;/h;(H2,1,2,3,4);4*1H2/q+2;;;;;/p-2	DIMYTQPLZWDZFE-UHFFFAOYSA-L	beryllium sulfate tetrahydrate	Beryllium sulfate, tetrahydrate (1:1:4)	Beryllium monosulfate tetrahydrate				cas	7787-56-6;	;gmelin	38154;	;pmid	18886197	11207315;	;formula	BeH8O8S;	;reaxys	16702373
chebi:117946				N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-2-oxanyl]ethyl]-3-(1-piperidinyl)propanamide		ZCGNSQNJACZJHF-HBMCJLEFSA-N	C1CCN(CC1)CCC(=O)NCC[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)CC3=CN=CC=C3	InChI=1S/C23H36N4O4/c28-17-21-20(26-23(30)15-18-5-4-10-24-16-18)7-6-19(31-21)8-11-25-22(29)9-14-27-12-2-1-3-13-27/h4-5,10,16,19-21,28H,1-3,6-9,11-15,17H2,(H,25,29)(H,26,30)/t19-,20+,21-/m0/s1	432.557	C23H36N4O4				lincs	LSM-29395;	;formula	C23H36N4O4
chebi:16266		chebi:11416	chebi:871	chebi:19305		2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate		InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+	WHMXLRRVANEOOG-RQZHECMVSA-N	2,3-bis-O-(geranylgeranyl)glycerol 1-(dihydrogen phosphate)	2,3-Bis-O-(geranylgeranyl)glycerol 1-phosphate	2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate	2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl dihydrogen phosphate	C43H73O6P	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COCC(COP(O)(O)=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	717.00988		chebi:24232		kegg	C04638;	;formula	C43H73O6P
chebi:57657				11-O-demethyl-17-O-deacetylvindolinium(1+)		InChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/p+1/t16-,17+,18+,20+,21-,22-/m0/s1	11-O-demethyl-17-O-deacetylvindoline	401.47610	MNCVVTFLNVITRD-WQMAJOMYSA-O	C22H29N2O5	11-O-demethyl-17-O-deacetylvindolinium cation	methyl (2beta,3beta,4beta,5alpha,19alpha)-3,4,16-trihydroxy-1-methyl-6,7-didehydroaspidospermidin-9-ium-3-carboxylate	[H][C@@]12N(C)c3cc(O)ccc3[C@]11CC[NH+]3CC=C[C@@](CC)([C@@H](O)[C@]2(O)C(=O)OC)[C@@]13[H]				formula	C22H29N2O5
chebi:66566				lespeflorin G3		[H][C@@]12COc3cc(O)c(CC=C(C)C)c(OC)c3[C@]1([H])Oc1c(CC=C(C)C)c(OC)c(O)cc21	HZCGTSDDHHPRDX-UZTOHYMASA-N	C27H32O6	(6aR,11aR)-1,9-dimethoxy-2,10-bis(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,8-diol	452.53940	InChI=1S/C27H32O6/c1-14(2)7-9-16-20(28)12-22-23(26(16)31-6)27-19(13-32-22)18-11-21(29)25(30-5)17(24(18)33-27)10-8-15(3)4/h7-8,11-12,19,27-29H,9-10,13H2,1-6H3/t19-,27+/m0/s1		chebi:35618	chebi:26377		reaxys	19089535;	;formula	C27H32O6;	;pmid	19132934
chebi:121794				N-(2-ethoxyphenyl)-1-[4-(1-pyrrolidinylsulfonyl)phenyl]-4-piperidinecarboxamide		VUUGZXQBIDNYNT-UHFFFAOYSA-N	CCOC1=CC=CC=C1NC(=O)C2CCN(CC2)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4	457.588	C24H31N3O4S	InChI=1S/C24H31N3O4S/c1-2-31-23-8-4-3-7-22(23)25-24(28)19-13-17-26(18-14-19)20-9-11-21(12-10-20)32(29,30)27-15-5-6-16-27/h3-4,7-12,19H,2,5-6,13-18H2,1H3,(H,25,28)				lincs	LSM-33237;	;formula	C24H31N3O4S
chebi:33874				mannaric acid derivative		mannaric acid derivatives	mannaric acids		chebi:63438		formula	
chebi:132966				hippurate		N-benzoylglycine anion	hippurates	N-benzoylglycine anions	N-benzoylglycinate	N-benzoylglycinates		chebi:57670		
chebi:69722				14-deoxo-3-O-propionyl-5,15-di-O-acetyl-7-O-benzoylmyrsinol-14beta-acetate		InChI=1S/C36H44O11/c1-9-27(40)46-29-20(4)17-36(47-23(7)39)28(29)31(43-21(5)37)35-18-42-34(8,33(36)44-22(6)38)30(35)25(19(2)3)15-16-26(35)45-32(41)24-13-11-10-12-14-24/h10-16,20,25-26,28-31,33H,2,9,17-18H2,1,3-8H3/t20-,25+,26+,28+,29-,30-,31-,33-,34+,35+,36+/m0/s1	[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)OC[C@]3([C@H](OC(=O)c4ccccc4)C=C[C@H](C(C)=C)[C@@]13[H])[C@H]2OC(C)=O	HUVLAOORYMIHTC-OBKKVEPQSA-N	652.72800	C36H44O11		chebi:36054		pmid	21928782;	;formula	C36H44O11
chebi:52440				cephalosporin carboxylic acid anion		cephalosporincarboxylate	cephalosporin carboxylates	cephalosporin carboxylate	cephalosporin carboxylic acid anions		chebi:29067		
chebi:113803				N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3CC3)[C@@H](C)CO	439.571	InChI=1S/C21H33N3O5S/c1-14-10-24(15(2)13-25)21(26)18-9-17(22-30(4,27)28)7-8-19(18)29-20(14)12-23(3)11-16-5-6-16/h7-9,14-16,20,22,25H,5-6,10-13H2,1-4H3/t14-,15-,20-/m0/s1	BGZVNGLBILQJCV-AVYPCKFXSA-N	C21H33N3O5S		chebi:35358		lincs	LSM-25235;	;formula	C21H33N3O5S
chebi:80425				Cyanidin 3-O-3'',6''-O-dimalonylglucoside		O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1OC(=O)CC(O)=O	621.47720	CXGHPQSURHQOBH-MQWSOPDOSA-O	InChI=1S/C27H24O17/c28-11-4-14(30)12-6-17(25(41-16(12)5-11)10-1-2-13(29)15(31)3-10)42-27-24(39)26(44-22(37)8-20(34)35)23(38)18(43-27)9-40-21(36)7-19(32)33/h1-6,18,23-24,26-27,38-39H,7-9H2,(H5-,28,29,30,31,32,33,34,35)/p+1/t18-,23-,24-,26+,27-/m1/s1	C27H25O17		chebi:71583		kegg	C16289;	;formula	C27H25O17
chebi:38006				4-(4-dimethylaminostyryl)-1-ethylpyridinium		JPZBIVKZLHGQNS-UHFFFAOYSA-N	253.36212	InChI=1S/C17H21N2/c1-4-19-13-11-16(12-14-19)6-5-15-7-9-17(10-8-15)18(2)3/h5-14H,4H2,1-3H3/q+1	C17H21N2	4-{2-[4-(dimethylamino)phenyl]vinyl}-1-ethylpyridinium	[H]C(=C([H])c1cc[n+](CC)cc1)c1ccc(cc1)N(C)C	4-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylpyridinium				beilstein	4143090;	;gmelin	1150306;	;formula	C17H21N2
chebi:70785				CDP-3,6-dideoxy-alpha-D-glucose(2-)		InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,7+,8-,9-,11-,12-,13-,14-/m1/s1	C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O	JHEDABDMLBOYRG-VZRUIPTFSA-L	CDP-alpha-D-paratose(2-)	cytidine 5'-[3-(3,6-dideoxy-alpha-D-ribo-hexopyranosyl) diphosphate]	CDP-3,6-dideoxy-alpha-D-ribo-hexose	CDP-alpha-D-paratose	531.30230	C15H23N3O14P2	CDP-3,6-dideoxy-alpha-D-glucose		chebi:58110		metacyc	CDP-36-DIDEOXY-D-MANNOSE;	;formula	C15H23N3O14P2;	;pmid	9538012
chebi:79776				allobetulinol		C30H50O2	BZNIIOGSANMIET-HWNNWUPFSA-N	19beta,28-Epoxy-18alpha-oleanan-3beta-ol	442.71680	Allobetulin	(3beta,18alpha)-19,28-epoxyoleanan-3-ol	InChI=1S/C30H50O2/c1-25(2)14-16-30-17-15-28(6)19(23(30)24(25)32-18-30)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,28)7/h19-24,31H,8-18H2,1-7H3/t19-,20+,21-,22+,23+,24-,27+,28-,29-,30-/m1/s1	CC1(C)CC[C@@]23CO[C@H]1[C@@H]2[C@H]1CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]2(C)[C@]1(C)CC3		chebi:37407	chebi:35681		kegg	C15274;	;formula	C30H50O2;	;cas	1617-72-7;	;patent	RU2374261	US2002119935;	;pmid	22551630	20386589	21403601;	;reaxys	36180
chebi:126630				(2-fluorophenyl)-[(2S,3R)-2-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone		404.457	C20H21FN2O4S	WBKLPYUDVKUXGC-QZTJIDSGSA-N	CS(=O)(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=C3F)C4=CC=CC=C4)CO	InChI=1S/C20H21FN2O4S/c1-28(26,27)23-17(11-24)18(14-7-3-2-4-8-14)20(23)12-22(13-20)19(25)15-9-5-6-10-16(15)21/h2-10,17-18,24H,11-13H2,1H3/t17-,18-/m1/s1				lincs	LSM-38193;	;formula	C20H21FN2O4S
chebi:31173				Actarit		Orcl (TN)	Actarit	C10H11NO3				cas	18699-02-0;	;kegg	D01395;	;formula	C10H11NO3
chebi:95334				N,N'-bis(phenylmethyl)ethane-1,2-diamine (5R,6R)-3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenoxyethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		CC1(C(N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C.CC1(C(N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2	InChI=1S/2C16H18N2O5S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12?,14-;/m11./s1	C48H56N6O10S2	941.126	BBTOYUUSUQNIIY-ZTWPQOGYSA-N		chebi:17334		lincs	LSM-6700;	;formula	C48H56N6O10S2
chebi:125847				N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		InChI=1S/C37H55N3O6/c1-26-22-40(27(2)25-41)37(43)33-21-31(38-36(42)30-12-7-6-8-13-30)16-19-34(33)46-28(3)11-9-10-20-45-35(26)24-39(4)23-29-14-17-32(44-5)18-15-29/h14-19,21,26-28,30,35,41H,6-13,20,22-25H2,1-5H3,(H,38,42)/t26-,27-,28+,35-/m0/s1	UVSCGJDGVAXROK-OCJGHMAWSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	C37H55N3O6	637.851		chebi:24995		lincs	LSM-37414;	;formula	C37H55N3O6
chebi:124998				(1S,5R)-7-[4-(2-methylphenyl)phenyl]-3-(5-pyrimidinylmethyl)-3,6-diazabicyclo[3.1.1]heptane		PQDQNYFYDRGGNI-AIZNXBIQSA-N	CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=CN=CN=C5	InChI=1S/C23H24N4/c1-16-4-2-3-5-20(16)18-6-8-19(9-7-18)23-21-13-27(14-22(23)26-21)12-17-10-24-15-25-11-17/h2-11,15,21-23,26H,12-14H2,1H3/t21-,22+,23?	356.464	C23H24N4				lincs	LSM-36460;	;formula	C23H24N4
chebi:51344				benzathine		C16H20N2	240.34348	C(CNCc1ccccc1)NCc1ccccc1	N,N'-dibenzylethane-1,2-diamine	JUHORIMYRDESRB-UHFFFAOYSA-N	InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2	DBED	N,N'-dibenzyl-1,2-ethylenediamine	1,2-bis(benzylamino)ethane	N,N'-dibenzylethylenediamine				cas	140-28-3;	;beilstein	786668;	;gmelin	1224731;	;formula	C16H20N2;	;patent	US2773098	DE98031
chebi:63483				6-[(3-bromo-4-hydroxy-5-nitrophenyl)acetamido]caproic acid		6-[(3-bromo-4-hydroxy-5-nitrophenyl)acetamido]hexanoic acid	RSADQOMOZNOEQE-UHFFFAOYSA-N	C14H17BrN2O6	InChI=1S/C14H17BrN2O6/c15-10-6-9(7-11(14(10)21)17(22)23)8-12(18)16-5-3-1-2-4-13(19)20/h6-7,21H,1-5,8H2,(H,16,18)(H,19,20)	6-{[(3-bromo-4-hydroxy-5-nitrophenyl)acetyl]amino}hexanoic acid	OC(=O)CCCCCNC(=O)Cc1cc(Br)c(O)c(c1)[N+]([O-])=O	389.19900		chebi:86421	chebi:51569		formula	C14H17BrN2O6
chebi:133039				1-(2-aminophenyl)decane-1,3-dione		C16H23NO2	C=1(C(=CC=CC1)N)C(CC(CCCCCCC)=O)=O	261.360	InChI=1S/C16H23NO2/c1-2-3-4-5-6-9-13(18)12-16(19)14-10-7-8-11-15(14)17/h7-8,10-11H,2-6,9,12,17H2,1H3	1-(2-aminophenyl)decane-1,3-dione	ZJDQJGJPYGJSGW-UHFFFAOYSA-N				metacyc	CPD-19115;	;formula	C16H23NO2
chebi:86049				O-pivaloylcarnitine		YICAQFPUDACYGQ-VIFPVBQESA-N	3-[(2,2-dimethylpropanoyl)oxy]-4-(trimethylazaniumyl)butanoate	245.31530	CC(C)(C)C(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C	C12H23NO4	InChI=1S/C12H23NO4/c1-12(2,3)11(16)17-9(7-10(14)15)8-13(4,5)6/h9H,7-8H2,1-6H3/t9-/m0/s1		chebi:86492		hmdb	HMDB41993;	;formula	C12H23NO4
chebi:74661				parabanic acid		2,4,5-imidazolidinetrione	InChI=1S/C3H2N2O3/c6-1-2(7)5-3(8)4-1/h(H2,4,5,6,7,8)	imidazolidine-2,4,5-trione	C3H2N2O3	oxalylurea	114.05960	O=C1NC(=O)C(=O)N1	ZFLIKDUSUDBGCD-UHFFFAOYSA-N				formula	C3H2N2O3;	;patent	SE522294;	;cas	120-89-8;	;metacyc	CPD-3685;	;reaxys	117020;	;pmid	8541489	2155712	5453531	22583701	13215781
chebi:106963				1-cyclohexyl-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C35H53N5O5	623.827	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	InChI=1S/C35H53N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,41H,5-12,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26+,27+,33+/m0/s1	NGSMHOKAGHIENU-ZJXZHUIYSA-N		chebi:24995		lincs	LSM-18317;	;formula	C35H53N5O5
chebi:129779				N-[(3R,9R,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3	InChI=1S/C34H52N4O7S/c1-25-22-38(26(2)24-39)34(41)30-21-28(35-33(40)16-12-19-36(4)5)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-37(6)46(42,43)29-14-8-7-9-15-29/h7-9,14-15,17-18,21,25-27,32,39H,10-13,16,19-20,22-24H2,1-6H3,(H,35,40)/t25-,26-,27-,32+/m1/s1	660.867	XJDNFUDAKLJUOC-XLXCLFHOSA-N	C34H52N4O7S		chebi:24995		lincs	LSM-41330;	;formula	C34H52N4O7S
chebi:80865				Navenone C		ONNZAZQZGRSKKD-VTXBTNDESA-N	240.29700	C16H16O2	InChI=1S/C16H16O2/c1-14(17)8-6-4-2-3-5-7-9-15-10-12-16(18)13-11-15/h2-13,18H,1H3/b4-2+,5-3+,8-6+,9-7+	CC(=O)\\C=C\\C=C\\C=C\\C=C\\c1ccc(O)cc1				cas	62695-69-6;	;kegg	C17021;	;formula	C16H16O2
chebi:58030				5-formyl-2-hydroxyhepta-2,4-dienedioate		5-formyl-2-hydroxyhepta-2,4-dienedioate	[H]C(=O)C(\\CC([O-])=O)=C/C=C(\\O)C([O-])=O	5-formyl-2-hydroxyhepta-2,4-dienedioate(2-)	2-hydroxy-5-carboxymethylmuconate semialdehyde	198.12960	InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/p-2/b5-1-,6-2-	C8H6O6	NLXIEJRQAIHYPN-IOBHVTPZSA-L	5-formyl-2-hydroxyhepta-2,4-dienedioate dianion		chebi:28965		formula	C8H6O6
chebi:84157				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->5)-alpha-Kdo		InChI=1S/C38H64O33/c39-2-9(45)28-27(8(44)1-38(60,71-28)37(58)59)67-34-26(57)29(19(50)14(66-34)7-61-32-24(55)20(51)15(46)10(3-40)62-32)68-35-31(23(54)18(49)12(5-42)64-35)70-36-30(22(53)17(48)13(6-43)65-36)69-33-25(56)21(52)16(47)11(4-41)63-33/h8-36,39-57,60H,1-7H2,(H,58,59)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,38-/m1/s1	1048.89500	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->5)-alpha-Kdo	alpha-D-mannosyl-(1->6)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)]-alpha-D-mannosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulosonic acid	C38H64O33	alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->5)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranosonic acid	ONPDBVNQHQPGDU-BRFMRJAHSA-N	OC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)C(O)=O	alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-alpha-D-mannopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid				pmid	25380763;	;formula	C38H64O33
chebi:102827				(2R,3R,3aS,9bS)-1-acetyl-N-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-(5-pyrimidinyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		C25H24ClN5O4	NRDXZHALSORZQF-PJIZGREPSA-N	CC(=O)N1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CN=CN=C4)[C@H]([C@@H]1C(=O)NCC5=CC=CC=C5Cl)CO	493.943	InChI=1S/C25H24ClN5O4/c1-14(33)31-22-18(11-30-21(22)7-6-17(25(30)35)16-8-27-13-28-9-16)19(12-32)23(31)24(34)29-10-15-4-2-3-5-20(15)26/h2-9,13,18-19,22-23,32H,10-12H2,1H3,(H,29,34)/t18-,19-,22+,23-/m1/s1		chebi:22475		lincs	LSM-14173;	;formula	C25H24ClN5O4
chebi:10120				Ziziphin		Ziziphin	C[C@@H]1O[C@@H](O[C@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@@H]4[C@@H]6[C@]7(C[C@@]54CO7)O[C@H](C[C@]6(C)O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]4OC(C)=O)C=C(C)C)C3(C)C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	981.172	C51H80O18	SPFBVQWRJFUDBB-FYBFSNJASA-N	InChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)40(64-26(5)52)35(55)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)67-43-38(58)36(56)30(20-60-43)66-44-39(59)37(57)34(54)24(3)62-44/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3/t24-,25-,28-,29+,30-,31-,32+,33-,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,47-,48+,49-,50-,51-/m0/s1				cas	73667-51-3;	;kegg	C08991;	;knapsack	C00003561;	;formula	C51H80O18
chebi:69510				rubiarboside G 28-al		C42H68O14	(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-3a-formyl-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	InChI=1S/C42H68O14/c1-19(2)21-14-23(46)35-41(7)11-8-20-28(40(41,6)12-13-42(21,35)18-44)22(45)15-26-38(3,4)27(9-10-39(20,26)5)56-37-34(52)32(50)30(48)25(55-37)17-53-36-33(51)31(49)29(47)24(16-43)54-36/h8,18-19,21-37,43,45-52H,9-17H2,1-7H3/t21-,22-,23+,24+,25+,26-,27-,28-,29+,30+,31-,32-,33+,34+,35+,36+,37-,39+,40-,41+,42+/m0/s1	LILZAHFTZBUNDM-REZAIECBSA-N	796.98090	28beta-formyl-3beta,7beta,19alpha-trihydroxyarbor-9(11)-en-3-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside	CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@]1(CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]21C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C=O		chebi:17478	chebi:22798		reaxys	22020824;	;formula	C42H68O14;	;pmid	21973054
chebi:83058				1-linoleoyl-sn-glycero-3-phosphoethanolamine		(9Z,12Z-octadecadienoyl)-lysophosphatidylethanolamine	InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1	477.573	DBHKHNGBVGWQJE-USWSLJGRSA-N	LysoPE(18:2w6/0:0)	C23H44NO7P	(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate	Lyso-PE(18:2n6/0:0)	O(C(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)C[C@H](COP(OCCN)(=O)O)O	1-(9Z,12Z-octadecadienoyl)-glycero-3-phosphoethanolamine	1-Linoleoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine	PE(18:2(9Z,12Z)/0:0)	LysoPE(18:2(9Z,12Z)/0:0)		chebi:29017	chebi:91296		hmdb	HMDB11507;	;formula	C23H44NO7P;	;lipid_maps_instance	LMGP02050011
chebi:64779				2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion		C4H6N2O2S	InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)	VHPXSBIFWDAFMB-UHFFFAOYSA-N	2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate	NC1=[NH+]C(CS1)C([O-])=O	146.16800	2-amino-2-thiazoline-4-carboxylic acid zwitterion	2-amino-4-carboxythiazoline zwitterion				pmid	22353743	22350333;	;formula	C4H6N2O2S
chebi:110857				1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C28H43N5O6	InChI=1S/C28H43N5O6/c1-17-15-33(18(2)16-34)27(35)23-13-22(30-28(36)31-26-20(4)32-39-21(26)5)10-11-24(23)38-19(3)9-7-8-12-37-25(17)14-29-6/h10-11,13,17-19,25,29,34H,7-9,12,14-16H2,1-6H3,(H2,30,31,36)/t17-,18+,19+,25+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CNC	OIOMLIQJBPNRTR-UFXZXOMWSA-N	545.672		chebi:24995		lincs	LSM-22301;	;formula	C28H43N5O6
chebi:60130				hexachlororhodate(3-)		IMPKJEVBJJJVBX-UHFFFAOYSA-H	InChI=1S/6ClH.Rh/h6*1H;/q;;;;;;+3/p-6	Cl[Rh-3](Cl)(Cl)(Cl)(Cl)Cl	[RhCl6](3-)	Cl6Rh	315.62400				gmelin	26807;	;formula	Cl6Rh
chebi:52953				Alexa Fluor 488 para-isomer(2-)		OWJHMOVSIFSCKQ-UHFFFAOYSA-L	InChI=1S/C21H14N2O11S2/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30/h1-7H,22-23H2,(H3-,24,25,26,27,28,29,30,31,32,33)/p-2	C21H12N2O11S2	532.45700	4-carboxy-2-(3,6-diamino-4,5-disulfonatoxanthenium-9-yl)benzoate	Nc1ccc2c(-c3cc(ccc3C([O-])=O)C(O)=O)c3ccc(N)c(c3[o+]c2c1S([O-])(=O)=O)S([O-])(=O)=O		chebi:33554		formula	C21H12N2O11S2
chebi:117806				N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C	C31H45N3O5	539.707	InChI=1S/C31H45N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32-30(36)17-25-12-7-6-8-13-25)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-33(4)5/h6-8,12-15,18,22-24,29,35H,9-11,16-17,19-21H2,1-5H3,(H,32,36)/t22-,23-,24-,29-/m0/s1	ZJHDPNYYPDHDNF-UITIVDIESA-N		chebi:24995		lincs	LSM-29255;	;formula	C31H45N3O5
chebi:8214				pindolol		1-(1H-indol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol	Blocklin L	1-(1H-indol-4-yloxy)-3-[(1-methylethyl)amino]propan-2-ol	248.32080	Pindolol	C14H20N2O2	Durapindol	Carvisken	Calvisken	pindolol	Decreten	Betapindol	JZQKKSLKJUAGIC-UHFFFAOYSA-N	Blocklin-L	pindololum	1-(1H-indol-4-yloxy)-3-(isopropylamino)propan-2-ol	InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3	Cardilate	Visken	Pynastin	Pectobloc	Blockin L	1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)-propan-2-ol	Prinodolol	Glauco-Visken	Pinbetol	4-(2-hydroxy-3-isopropylaminopropoxy)-indole	CC(C)NCC(O)COc1cccc2[nH]ccc12		chebi:32863		wikipedia	Pindolol;	;beilstein	1536506;	;lincs	LSM-1953;	;kegg	D00513	C07445;	;hmdb	HMDB15095;	;formula	C14H20N2O2;	;patent	NL6601040;	;cas	13523-86-9;	;drugbank	DB00960;	;pmid	11050366	11379796	23020995	11185947	11022403;	;reaxys	1536506
chebi:71584				cyanidin 3,7-di-O-beta-D-glucoside		OC[C@H]1O[C@@H](Oc2cc(O)c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([o+]c3c2)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-16(41-27-24(38)22(36)20(34)18(8-29)43-27)25(40-15(11)5-10)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1	ULXBEUBSYSSVTP-ZOTFFYTFSA-O	611.52540	C27H31O16	2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5-hydroxychromenium-7-yl beta-D-glucopyranoside		chebi:22798		metacyc	CPD-15005;	;formula	C27H31O16
chebi:132964				fluazifop-P-butyl		C1(=CC=C(N=C1)OC2=CC=C(C=C2)O[C@@H](C(OCCCC)=O)C)C(F)(F)F	InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m1/s1	C19H20F3NO4	butyl (2R)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate	butyl (2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate	VAIZTNZGPYBOGF-CYBMUJFWSA-N	butyl (R)-2-{4-[5-(trifluoromethyl)-2-pyridyloxy]phenoxy}propionate	Fusilade II	383.362		chebi:132963		pesticides	fluazifop-p-butyl;	;formula	C19H20F3NO4;	;cas	79241-46-6;	;agr	IND601311742;	;pmid	26628016	27378613	25149239	23387923	26147883	26735732	21487707	27157530;	;reaxys	8346184
chebi:126784				(6R,7R,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C28H31N3O3/c32-19-25-28(23-12-10-21(11-13-23)9-8-20-5-2-1-3-6-20)24-17-30(18-27(34)31(24)25)26(33)15-22-7-4-14-29-16-22/h4,7,10-14,16,20,24-25,28,32H,1-3,5-6,15,17-19H2/t24-,25-,28+/m0/s1	C28H31N3O3	LTPPVAHCAPZBBO-PNIUZAESSA-N	C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5	457.565				lincs	LSM-38347;	;formula	C28H31N3O3
chebi:39472				1,3,4-thiadiazole		1,3,4-thiadiazole	InChI=1S/C2H2N2S/c1-3-4-2-5-1/h1-2H	86.11676	MBIZXFATKUQOOA-UHFFFAOYSA-N	c1nncs1	C2H2N2S		chebi:39467		cas	289-06-5;	;beilstein	104768;	;gmelin	600662;	;formula	C2H2N2S
chebi:122496				2-[(2R,3S,6R)-3-[[2-(dimethylamino)-1-oxoethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		CN(C)CC(=O)N[C@H]1C=C[C@H](O[C@H]1CO)CC(=O)NCCN2CCCCC2	HAYHGVRNUREYAI-ULQDDVLXSA-N	InChI=1S/C19H34N4O4/c1-22(2)13-19(26)21-16-7-6-15(27-17(16)14-24)12-18(25)20-8-11-23-9-4-3-5-10-23/h6-7,15-17,24H,3-5,8-14H2,1-2H3,(H,20,25)(H,21,26)/t15-,16-,17-/m0/s1	382.498	C19H34N4O4		chebi:22475		lincs	LSM-33939;	;formula	C19H34N4O4
chebi:17262		chebi:10522	chebi:14087	chebi:23551		dTDP-D-galacturonic acid		InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/t6-,7+,8+,9-,10+,11+,12-,15?/m0/s1	dTDP-D-galacturonate	C16H24N2O17P2	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)O2)c(=O)[nH]c1=O	WNUWWHMCMPDGLG-PCKFEYPISA-N	dTDP-D-galacturonic acid	578.31256	thymidine 5'-[3-(D-galactopyranosyluronic acid) dihydrogen diphosphate]		chebi:33808		kegg	C03034;	;formula	C16H24N2O17P2
chebi:15411		chebi:18495	chebi:10781	chebi:103		(-)-menthyl beta-D-glucoside		C16H30O6	GZSDZJZIZBGBON-NZZARTGWSA-N	(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl beta-D-glucopyranoside	C[C@@H]1CC[C@@H](C(C)C)[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	(-)-menthyl beta-D-glucoside	318.40580	(-)-Menthyl O-beta-D-glucoside	InChI=1S/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10+,11-,12-,13-,14+,15-,16-/m1/s1	(-)-menthyl O-beta-D-glucoside	(-)-menthyl O-beta-glucopyranoside		chebi:22798		kegg	C03962;	;formula	C16H30O6
chebi:26073				phosphopantetheine		phosphopantetheines		chebi:25845		formula	
chebi:53799				(4-hydroxy-5-iodo-3-nitrophenyl)acetate		nitrohydroxyiodophenylacetate	Oc1c(I)cc(CC([O-])=O)cc1[N+]([O-])=O	KPWFDZXSCIFGNO-UHFFFAOYSA-M	2-(4-hydroxy-3-iodo-5-nitrophenyl)acetate	InChI=1S/C8H6INO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)/p-1	(4-hydroxy-3-iodo-5-nitrophenyl)acetate	C8H5INO5	322.03350		chebi:35757		formula	C8H5INO5
chebi:9106				Senampeline A		Senampeline A	DZBWFFPQOFEYIE-LSKSLASESA-N	473.517	C25H31NO8	C\\C=C(/C)C(=O)O[C@@H]1C[C@H](OC(C)=O)n2ccc(COC(=O)C(\\COC(=O)C=C(C)C)=C\\C)c12	InChI=1S/C25H31NO8/c1-7-16(5)24(29)34-20-12-21(33-17(6)27)26-10-9-19(23(20)26)14-32-25(30)18(8-2)13-31-22(28)11-15(3)4/h7-11,20-21H,12-14H2,1-6H3/b16-7+,18-8+/t20-,21+/m1/s1				cas	62787-00-2;	;kegg	C10388;	;knapsack	C00002115;	;formula	C25H31NO8
chebi:84966				ipsdienone		2-methyl-6-methylene-2,7-octadien-4-one	CC(C)=CC(=O)CC(=C)C=C	InChI=1S/C10H14O/c1-5-9(4)7-10(11)6-8(2)3/h5-6H,1,4,7H2,2-3H3	C10H14O	RPDIIOSMVGHNKJ-UHFFFAOYSA-N	ipsdienone	2-methyl-6-methylideneocta-2,7-dien-4-one	150.21760		chebi:25408	chebi:51689		cas	539-70-8;	;formula	C10H14O;	;agr	IND22016409;	;metacyc	CPD-15919;	;pmid	24318848	20727970	22101251;	;reaxys	1924646
chebi:58717		chebi:74258		S-substituted L-cysteine zwitterion		C3H6NO2SR	[NH3+][C@@H](CS[*])C([O-])=O	an S-substituted L-cysteine	S-substituted L-cysteine zwitterions				pmid	17012540;	;formula	C3H6NO2SR;	;metacyc	S-Substituted-L-Cysteines
chebi:26888				tetrachlorobenzene		Tetrachlorbenzol	C6H2Cl4	tetrachlorobenzene				cas	12408-10-5;	;formula	C6H2Cl4
chebi:74146				C24:1-CoA(4-)		tetracosenoyl-coenzyme A(4-)	C45H76N7O17P3S	1112.10800	tetracosenoyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O		chebi:77331		formula	C45H76N7O17P3S
chebi:119429				LSM-30878		536.684	InChI=1S/C30H36N2O5S/c1-21-13-15-25(16-14-21)38(35,36)31(4)18-29-22(2)17-32(23(3)19-33)30(34)28-12-8-7-11-27(28)26-10-6-5-9-24(26)20-37-29/h5-16,22-23,29,33H,17-20H2,1-4H3/t22-,23+,29-/m0/s1	LHOOKUAZFMTYME-CTWZREHQSA-N	C30H36N2O5S	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@H](C)CO		chebi:35358		lincs	LSM-30878;	;formula	C30H36N2O5S
chebi:109669				6-[5-[[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)thio]methyl]-2-oxo-1,3-dihydroimidazol-4-yl]-6-oxohexanoic acid ethyl ester		PVSZILJUJHCSJB-UHFFFAOYSA-N	InChI=1S/C23H23N5O5S/c1-2-33-18(30)11-7-6-10-17(29)20-16(25-22(32)26-20)13-34-23-27-19(14-8-4-3-5-9-14)15(12-24)21(31)28-23/h3-5,8-9H,2,6-7,10-11,13H2,1H3,(H2,25,26,32)(H,27,28,31)	C23H23N5O5S	481.526	CCOC(=O)CCCCC(=O)C1=C(NC(=O)N1)CSC2=NC(=O)C(=C(N2)C3=CC=CC=C3)C#N				lincs	LSM-21097;	;formula	C23H23N5O5S
chebi:94601				(2S)-3-hydroxy-2-phenylpropanoic acid [(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester		InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14-,16-/m1/s1	289.370	RKUNBYITZUJHSG-IIAWOOMASA-N	C17H23NO3	CN1[C@@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3				lincs	LSM-5514;	;formula	C17H23NO3
chebi:86888				lignin cw compound-80		C21H22O8	InChI=1S/C21H22O8/c1-12(23)14-5-7-16(8-6-14)29-19(11-22)20(25)15-9-17(26-3)21(28-13(2)24)18(10-15)27-4/h5-10,19,22H,11H2,1-4H3	NPPWHGHDALTEFC-UHFFFAOYSA-N	402.13146766399996	CC(C1=CC=C(C=C1)OC(CO)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)=O)=O		chebi:76224		formula	C21H22O8
chebi:51622				1H-diazirine		42.04006	N1C=N1	KFJGTWZIOKFALT-UHFFFAOYSA-N	CH2N2	InChI=1S/CH2N2/c1-2-3-1/h1H,(H,2,3)	1H-diazirine		chebi:51624		beilstein	605388;	;formula	CH2N2
chebi:38874				(R)-desflurane		difluoromethyl (1R)-1,2,2,2-tetrafluoroethyl ether	FC(F)O[C@H](F)C(F)(F)F	InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m0/s1	168.03780	DPYMFVXJLLWWEU-SFOWXEAESA-N	(2R)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane	C3H2F6O		chebi:4445		beilstein	6367676;	;formula	C3H2F6O
chebi:16054		chebi:3059	chebi:22751	chebi:13891	chebi:28962		2-benzylsuccinic acid		beta-carboxybenzenebutanoic acid	GTOFKXZQQDSVFH-UHFFFAOYSA-N	(phenylmethyl)butanedioic acid	2-benzylbutanedioic acid	alpha-benzylsuccinic acid	Benzylsuccinate	D,L-Benzylsuccinic Acid	2-benzylsuccinic acid	208.21058	C11H12O4	benzylsuccinic acid	OC(=O)CC(Cc1ccccc1)C(O)=O	InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)		chebi:35692		beilstein	1966188;	;kegg	C09816;	;formula	C11H12O4;	;um-bbd_compid	c0340;	;cas	884-33-3;	;reaxys	1966188;	;pmid	1610173	12058935	4735879
chebi:106198				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		NKXMQWDASBSVNS-ROKPMTFOSA-N	InChI=1S/C27H33N3O4/c1-5-6-8-11-21-14-23-25(28-15-21)34-24(19(2)16-30(27(23)33)20(3)18-31)17-29(4)26(32)22-12-9-7-10-13-22/h7,9-10,12-15,19-20,24,31H,5-6,16-18H2,1-4H3/t19-,20+,24-/m0/s1	CCCC#CC1=CC2=C(N=C1)O[C@H]([C@H](CN(C2=O)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	463.570	C27H33N3O4		chebi:22702		lincs	LSM-17559;	;formula	C27H33N3O4
chebi:31119				3-Methylpyrrole-2,4-dicarboxylic acid		3-Methylpyrrole-2,4-dicarboxylic acid	InChI=1S/C7H7NO4/c1-3-4(6(9)10)2-8-5(3)7(11)12/h2,8H,1H3,(H,9,10)(H,11,12)	C7H7NO4	Cc1c(c[nH]c1C(O)=O)C(O)=O	DVIKMLHVAWYDMS-UHFFFAOYSA-N	169.135		chebi:33575		kegg	C12477;	;formula	C7H7NO4
chebi:123515				1-(4-chlorophenyl)-3-[(2S,3R,6S)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		C1CCC(C1)(C2=CN(N=N2)CC[C@@H]3CC[C@H]([C@H](O3)CO)NC(=O)NC4=CC=C(C=C4)Cl)O	CRKZLQDDCDYEJL-IPMKNSEASA-N	C22H30ClN5O4	InChI=1S/C22H30ClN5O4/c23-15-3-5-16(6-4-15)24-21(30)25-18-8-7-17(32-19(18)14-29)9-12-28-13-20(26-27-28)22(31)10-1-2-11-22/h3-6,13,17-19,29,31H,1-2,7-12,14H2,(H2,24,25,30)/t17-,18+,19+/m0/s1	463.958				lincs	LSM-34957;	;formula	C22H30ClN5O4
chebi:30409				iron-sulfur-molybdenum cofactor		FeMo cofactor	IVLRYDBNBOIKIM-UHFFFAOYSA-K	C8H6Fe7MoO7S9	InChI=1S/C7H9O7.C.7Fe.Mo.9S/c8-4(9)1-2-7(14,6(12)13)3-5(10)11;;;;;;;;;;;;;;;;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;;;;;;;;;;;;;;/q-1;-4;;;;;;;;+2;;;;;;;;;/p-3	[O-]C(=O)CCC1(CC([O-])=O)O[Mo]23(OC1=O)[S]1[Fe]45S[Fe]67[S]8[Fe]9[S]6[Fe]6%10S[Fe]%11([S]24)[S]3[Fe]11S[Fe]8([S]96)[C-4]57%10%111	989.57000	FeMoco	[7Fe-Mo-9S-C-homocitryl] cluster				come	MOL000083;	;formula	C8H6Fe7MoO7S9;	;pmid	22096198	23019652	22096190	23514429
chebi:4781				emetine		Emetan	Emetin	AUVVAXYIELKVAI-CKBKHPSWSA-N	Emetine	methyl cephaeline	cephaeline methyl ether	480.63898	C29H40N2O4	[H][C@]1(C[C@@]2([H])NCCc3cc(OC)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC	6',7',10,11-tetramethoxyemetan	InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1				wikipedia	Emetine;	;beilstein	100834	6253162;	;lincs	LSM-2041;	;kegg	C09421;	;formula	C29H40N2O4;	;cas	483-18-1;	;metacyc	CPD-14817;	;pmid	17094176	16109351;	;knapsack	C00001849;	;reaxys	100834
chebi:99054				1-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea		InChI=1S/C26H33FN4O5/c1-16-13-31(18(3)32)17(2)15-36-23-12-21(29-26(34)28-20-8-6-7-19(27)11-20)9-10-22(23)25(33)30(4)14-24(16)35-5/h6-12,16-17,24H,13-15H2,1-5H3,(H2,28,29,34)/t16-,17+,24-/m0/s1	MGTDWSJKTZULMI-SRGWNRLKSA-N	C26H33FN4O5	500.563	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C		chebi:24995		lincs	LSM-10433;	;formula	C26H33FN4O5
chebi:37419		chebi:27169	chebi:9772		12-hydroxyjasmonic acid 12-O-beta-D-glucoside		Tuberonic acid glucoside	CC[C@H]1O[C@@H](OCC\\C=C/C[C@@H]2[C@H](CCC2=O)CC(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	MUTMEENBPQXSKZ-XHNXTXELSA-N	C18H28O9	{(1R,2R)-2-[(2Z)-5-(beta-D-glucopyranosyloxy)pent-2-en-1-yl]-3-oxocyclopentyl}acetic acid	386.43670	InChI=1S/C19H30O8/c1-2-14-16(23)17(24)18(25)19(27-14)26-9-5-3-4-6-12-11(10-15(21)22)7-8-13(12)20/h3-4,11-12,14,16-19,23-25H,2,5-10H2,1H3,(H,21,22)/b4-3-/t11-,12-,14-,16-,17+,18-,19-/m1/s1		chebi:22798		cas	120399-24-8;	;kegg	C08558;	;knapsack	C00001326;	;formula	C18H28O9
chebi:8837				Rhombifoline		InChI=1S/C15H20N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,4-6,12-13H,1,3,7-11H2	244.333	Rhombifoline	C15H20N2O	C=CCCN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	(1R)-3-(3-Butenyl)-1,2,3,4,5,6-hexahydro-1,5-methano-8H-pyrido[1,2-a][1,4]diazocin-8-one	ZVTFRRVBMAUIQW-UHFFFAOYSA-N				cas	529-78-2;	;kegg	C10781;	;knapsack	C00002234;	;formula	C15H20N2O
chebi:89435				DG(22:5(4Z,7Z,10Z,13Z,16Z)/14:0/0:0)		Diacylglycerol(22:5/14:0)	DG(36:5)	DG(22:5w6/14:0)	DAG(36:5)	DAG(22:5n6/14:0)	InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h11,13,16-17,19-20,22,24,27,29,37,40H,3-10,12,14-15,18,21,23,25-26,28,30-36H2,1-2H3/b13-11-,17-16-,20-19-,24-22-,29-27-/t37-/m0/s1	614.940	Diacylglycerol(22:5n6/14:0)	C([C@@](COC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O	DAG(22:5/14:0)	Diacylglycerol	DAG(22:5w6/14:0)	Diglyceride	Diacylglycerol(22:5w6/14:0)	1-Osbondoyl-2-myristoyl-sn-glycerol	DG(22:5/14:0)	Diacylglycerol(36:5)	DG(22:5n6/14:0)	1-Docosapentaenoyl-2-myristoyl-sn-glycerol	VQVOIPHXRHXGBT-VZVMZLABSA-N	C39H66O5	(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate		chebi:18035		hmdb	HMDB07704;	;pmid	20671299;	;formula	C39H66O5
chebi:118827				2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]-2-oxanyl]-N-(pyridin-4-ylmethyl)acetamide		C21H27N3O6S	449.522	InChI=1S/C21H27N3O6S/c1-29-16-3-2-4-18(11-16)31(27,28)24-19-6-5-17(30-20(19)14-25)12-21(26)23-13-15-7-9-22-10-8-15/h2-4,7-11,17,19-20,24-25H,5-6,12-14H2,1H3,(H,23,26)/t17-,19+,20+/m0/s1	XDZGUUVZSOVFIF-DFQSSKMNSA-N	COC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCC3=CC=NC=C3				lincs	LSM-30276;	;formula	C21H27N3O6S
chebi:92535				4-tert-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide		455.416	C19H19F6NO3S	BQNYQKAQOAPYER-UHFFFAOYSA-N	InChI=1S/C19H19F6NO3S/c1-16(2,3)12-6-10-15(11-7-12)30(28,29)26-14-8-4-13(5-9-14)17(27,18(20,21)22)19(23,24)25/h4-11,26-27H,1-3H3	CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O		chebi:35358		lincs	LSM-2669;	;formula	C19H19F6NO3S
chebi:61456				11,12-methyleneoctadecanoic acid		10-(2-hexylcyclopropyl)decanoic acids	11,12-Methylenoctadecansaeure	acide methylene-11,12-octadecanoique	11,12-methyleneoctadecanoic acids	CCCCCCC1CC1CCCCCCCCCC(O)=O	10-(2-hexylcyclopropyl)decanoic acid	296.48790	IJKRDVKGCQRKBI-UHFFFAOYSA-N	InChI=1S/C19H36O2/c1-2-3-4-10-13-17-16-18(17)14-11-8-6-5-7-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)	C19H36O2		chebi:15904	chebi:35744	chebi:26607		reaxys	2331562;	;formula	C19H36O2
chebi:117131				1-[[3-(9-carbazolyl)-1-oxopropyl]amino]-3-(2-methylprop-2-enyl)thiourea		InChI=1S/C20H22N4OS/c1-14(2)13-21-20(26)23-22-19(25)11-12-24-17-9-5-3-7-15(17)16-8-4-6-10-18(16)24/h3-10H,1,11-13H2,2H3,(H,22,25)(H2,21,23,26)	YMZXQOZXMNYOEJ-UHFFFAOYSA-N	C20H22N4OS	CC(=C)CNC(=S)NNC(=O)CCN1C2=CC=CC=C2C3=CC=CC=C31	366.482				lincs	LSM-28580;	;formula	C20H22N4OS
chebi:58225				alpha-D-glucose 6-phosphate(2-)		6-O-phosphonato-alpha-D-glucopyranose	C6H11O9P	alpha-D-glucose 6-phosphate	258.11990	NBSCHQHZLSJFNQ-DVKNGEFBSA-L	O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6+/m1/s1	alpha-D-glucose 6-phosphate dianion	alpha-D-glucopyranose 6-phosphate				reaxys	7519041;	;formula	C6H11O9P;	;pmid	16697986
chebi:68088				Grandilodine B, (rel)-		454.47240	C24H26N2O7	VOHFPFMHDXIAOK-JUJUEEDWSA-N	InChI=1S/C24H26N2O7/c1-31-19(28)16-14-22-9-8-18(27)25(22)13-12-23(20(29)32-2)15-6-4-5-7-17(15)26(21(30)33-3)24(16,23)11-10-22/h4-9,16H,10-14H2,1-3H3/t16-,22-,23-,24-/m1/s1	COC(=O)[C@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2C(=O)C=C3)C(=O)OC		chebi:46867		pmid	21428274;	;formula	C24H26N2O7
chebi:108382				2-(2,6-dimethylphenoxy)-N-[2-(1-piperidinyl)phenyl]acetamide		338.444	InChI=1S/C21H26N2O2/c1-16-9-8-10-17(2)21(16)25-15-20(24)22-18-11-4-5-12-19(18)23-13-6-3-7-14-23/h4-5,8-12H,3,6-7,13-15H2,1-2H3,(H,22,24)	HFMAHKZHWMDPFO-UHFFFAOYSA-N	CC1=C(C(=CC=C1)C)OCC(=O)NC2=CC=CC=C2N3CCCCC3	C21H26N2O2				lincs	LSM-19758;	;formula	C21H26N2O2
chebi:99118				(2S,3S,3aR,9bR)-1-[(2-chlorophenyl)methyl]-3-(hydroxymethyl)-2-[oxo(1-piperidinyl)methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		InChI=1S/C24H28ClN3O3/c25-19-8-3-2-7-16(19)13-28-22-17(14-27-20(22)9-6-10-21(27)30)18(15-29)23(28)24(31)26-11-4-1-5-12-26/h2-3,6-10,17-18,22-23,29H,1,4-5,11-15H2/t17-,18-,22+,23-/m0/s1	C1CCN(CC1)C(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@@H]3N2CC5=CC=CC=C5Cl)CO	VQCZTXNNKFBGGK-JRSMBCBASA-N	441.951	C24H28ClN3O3		chebi:22475		lincs	LSM-10497;	;formula	C24H28ClN3O3
chebi:5880				Imipenem-cilastatin		Primaxin	C16H26N2O5S.C12H17N3O4S	Imipenem-cilastatin				cas	92309-29-0;	;kegg	D00344;	;formula	C16H26N2O5S.C12H17N3O4S
chebi:37568				dTTP(4-)		478.13658	dTTP	thymidine 5'-triphosphate(4-)	C10H13N2O14P3	NHVNXKFIZYSCEB-XLPZGREQSA-J	Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)[nH]c1=O	InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1				beilstein	4628471;	;formula	C10H13N2O14P3
chebi:94569				calcium (3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoate		RHGYHLPFVJEAOC-ZGSPBYFDSA-L	C50H46CaF2N2O8	880.986	C1CC1C2=NC3=CC=CC=C3C(=C2C=C[C@H](C[C@H](CC(=O)[O-])O)O)C4=CC=C(C=C4)F.C1CC1C2=NC3=CC=CC=C3C(=C2C=C[C@H](C[C@H](CC(=O)[O-])O)O)C4=CC=C(C=C4)F.[Ca+2]	InChI=1S/2C25H24FNO4.Ca/c2*26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h2*1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/q;;+2/p-2/t2*18-,19-;/m11./s1				lincs	LSM-5439;	;formula	C50H46CaF2N2O8
chebi:29120				oxidonitrogen(1+)		30.00614	Nitrosyl ion	Nitrogen oxide cation	oxidonitrogen(1+)	[NO](+)	NO	InChI=1S/NO/c1-2/q+1	oxidonitrogen(+)	NO(+)	nitrosonium ion	N#[O+]	nitric oxide(1+)	nitrilooxonium	KEJOCWOXCDWNID-UHFFFAOYSA-N	nitrosonium				gmelin	456;	;formula	NO;	;cas	14452-93-8;	;reaxys	3587265;	;molbase	934;	;pmid	15531583	22741609	16526748	14998536
chebi:102053				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(3-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		481.542	InChI=1S/C26H31N3O6/c30-15-23-25-21(11-19(34-23)12-24(31)28-14-16-2-1-7-27-13-16)20-10-18(3-4-22(20)35-25)29-26(32)17-5-8-33-9-6-17/h1-4,7,10,13,17,19,21,23,25,30H,5-6,8-9,11-12,14-15H2,(H,28,31)(H,29,32)/t19-,21+,23-,25-/m0/s1	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CN=CC=C5	UAPJRYKULVRBJS-PYTYSOFPSA-N	C26H31N3O6				lincs	LSM-13413;	;formula	C26H31N3O6
chebi:75704				2-(4-chloro-2-methylphenoxy)propanoic acid		CC(Oc1ccc(Cl)cc1C)C(O)=O	2-(p-Chloro-o-tolyloxy)propionic acid	WNTGYJSOUMFZEP-UHFFFAOYSA-N	O-(4-chloro-2-methylphenyl)lactic acid	C10H11ClO3	2-(4-Chloro-2-tolyloxy)propionic acid	2-(4-chloro-2-methylphenoxy)propionic acid	Mecoprop	4-Chloro-2-methylphenoxy-alpha-propionic acid	2-(4-chloro-2-methylphenoxy)propanoic acid	214.64600	InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)		chebi:35618	chebi:25384		cas	93-65-2;	;wikipedia	Mecoprop;	;kegg	C18742;	;reaxys	2212752;	;formula	C10H11ClO3
chebi:72179				phosphatidylserine O-32:3(1-)		PS(O-32:3)	714.9295	phosphatidylserine(O-32:3)	C38H69NO9P	PS O-32:3	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C38H69NO9P
chebi:118247				4-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-oxanyl]benzenesulfonamide		InChI=1S/C24H30FN3O5S/c25-18-6-9-21(10-7-18)34(31,32)26-22-11-8-20(33-23(22)17-29)16-24(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-7,9-10,20,22-23,26,29H,8,11-17H2/t20-,22-,23-/m0/s1	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)N2CCN(CC2)C3=CC=CC=C3)CO)NS(=O)(=O)C4=CC=C(C=C4)F	PZEUIISKRRGKSB-PMVMPFDFSA-N	C24H30FN3O5S	491.578				lincs	LSM-29696;	;formula	C24H30FN3O5S
chebi:103452				4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C32H55N5O6	SUHZFPHQAJGSMY-MNGFJMBLSA-N	InChI=1S/C32H55N5O6/c1-22(2)33-32(41)36(8)20-29-23(3)19-37(24(4)21-38)31(40)27-18-26(34-30(39)13-11-16-35(6)7)14-15-28(27)43-25(5)12-9-10-17-42-29/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H,33,41)(H,34,39)/t23-,24+,25-,29-/m1/s1	605.810	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-14796;	;formula	C32H55N5O6
chebi:131312				[(8R,9R,10S)-9-[4-(2-fluorophenyl)phenyl]-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C1CCN2[C@@H](CN(C1)CC3=CN=CN=C3)[C@H]([C@H]2CO)C4=CC=C(C=C4)C5=CC=CC=C5F	432.534	C26H29FN4O	InChI=1S/C26H29FN4O/c27-23-6-2-1-5-22(23)20-7-9-21(10-8-20)26-24-16-30(15-19-13-28-18-29-14-19)11-3-4-12-31(24)25(26)17-32/h1-2,5-10,13-14,18,24-26,32H,3-4,11-12,15-17H2/t24-,25+,26+/m0/s1	XNSBVUHLLQGYEX-JIMJEQGWSA-N				lincs	LSM-38712;	;formula	C26H29FN4O
chebi:6373				lancerin		406.34020	InChI=1S/C19H18O10/c20-5-11-15(25)16(26)17(27)19(29-11)13-9(23)4-8(22)12-14(24)7-3-6(21)1-2-10(7)28-18(12)13/h1-4,11,15-17,19-23,25-27H,5H2/t11-,15-,16+,17-,19+/m1/s1	4-C-Glucosyl-1,3,7-trihydroxyxanthone	JUZGXATTXYZBGK-HBVDJMOISA-N	(1S)-1,5-anhydro-1-(1,3,7-trihydroxy-9-oxo-9H-xanthen-4-yl)-D-glucitol	C19H18O10	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc1ccc(O)cc1c2=O		chebi:51149		kegg	C10075;	;formula	C19H18O10;	;cas	81991-99-3;	;pmid	24702811	15974611	22006717	19296391;	;knapsack	C00002960;	;reaxys	6546680
chebi:117572				2-[(1S,3S,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		443.469	IVKRNFCOUULTQI-OZOIZYBVSA-N	C23H26FN3O5	InChI=1S/C23H26FN3O5/c1-27(2)21(29)11-14-10-16-15-9-13(7-8-19(15)32-22(16)20(12-28)31-14)25-23(30)26-18-6-4-3-5-17(18)24/h3-9,14,16,20,22,28H,10-12H2,1-2H3,(H2,25,26,30)/t14-,16-,20-,22+/m0/s1	CN(C)C(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4F				lincs	LSM-29021;	;formula	C23H26FN3O5
chebi:34808				LY382884		317.380	OC(=O)[C@@H]1C[C@H]2C[C@@H](Cc3ccc(cc3)C(O)=O)CC[C@H]2CN1	C18H23NO4	YVMADKYPKNLVGU-BVUBDWEXSA-N	InChI=1S/C18H23NO4/c20-17(21)13-4-1-11(2-5-13)7-12-3-6-14-10-19-16(18(22)23)9-15(14)8-12/h1-2,4-5,12,14-16,19H,3,6-10H2,(H,20,21)(H,22,23)/t12-,14+,15-,16+/m1/s1	LY382884		chebi:22723		kegg	C13730;	;formula	C18H23NO4
chebi:109016				5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methoxyanilino)-4-thiazolone		NKPNQUGCYMLOHH-UHFFFAOYSA-N	C18H16N2O4S	356.397	InChI=1S/C18H16N2O4S/c1-23-13-6-4-12(5-7-13)19-18-20-17(22)16(25-18)10-11-3-8-14(21)15(9-11)24-2/h3-10,21H,1-2H3,(H,19,20,22)	COC1=CC=C(C=C1)NC2=NC(=O)C(=CC3=CC(=C(C=C3)O)OC)S2		chebi:51683		lincs	LSM-20414;	;formula	C18H16N2O4S
chebi:79309				beta-Ala-Lys-N(epsilon)-AMCA		beta-alanyl-N(6)-[(7-amino-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]-L-lysine	432.47020	BXZFTTVQAOLWHY-INIZCTEOSA-N	C21H28N4O6	Cc1c(CC(=O)NCCCC[C@H](NC(=O)CCN)C(O)=O)c(=O)oc2cc(N)ccc12	beta-Ala-Lys-N(6)-AMCA	beta-Ala-Lys(AMCA)	InChI=1S/C21H28N4O6/c1-12-14-6-5-13(23)10-17(14)31-21(30)15(12)11-19(27)24-9-3-2-4-16(20(28)29)25-18(26)7-8-22/h5-6,10,16H,2-4,7-9,11,22-23H2,1H3,(H,24,27)(H,25,26)(H,28,29)/t16-/m0/s1		chebi:46761		pmid	21980510	9888294;	;formula	C21H28N4O6
chebi:40953				doramapimod		527.658	N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-{4-[2-(morpholin-4-yl)ethoxy]naphthalen-1-yl}urea	BIRB 796	doramapimod	C(=O)(NC=1N(N=C(C1)C(C)(C)C)C=2C=CC(=CC2)C)NC=3C4=C(C=CC=C4)C(=CC3)OCCN5CCOCC5	1-(3-(1,1-Dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl)-3-(4-(2-(morpholin-4-yl)ethoxy)naphthalen-1-yl)urea	C31H37N5O3	1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea	InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)	BIRB-796	MVCOAUNKQVWQHZ-UHFFFAOYSA-N		chebi:35618		pdbechem	B96;	;kegg	D03736;	;formula	C31H37N5O3;	;cas	285983-48-4;	;pmid	26044359	11896401	25589935	19244237	20655210	23685672	26232862	25358442;	;lincs	LSM-1170;	;reaxys	9170597
chebi:104791				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CNC	InChI=1S/C28H40N4O5/c1-19-17-32(20(2)18-33)28(35)24-15-23(31-27(34)22-10-12-30-13-11-22)8-9-25(24)37-21(3)7-5-6-14-36-26(19)16-29-4/h8-13,15,19-21,26,29,33H,5-7,14,16-18H2,1-4H3,(H,31,34)/t19-,20+,21-,26-/m0/s1	C28H40N4O5	UGHRLCJQQBYBPV-LMMUWCHVSA-N	512.642		chebi:24995		lincs	LSM-16154;	;formula	C28H40N4O5
chebi:36062		chebi:41912	chebi:16798	chebi:20270	chebi:1380	chebi:20272	chebi:19879		3,4-dihydroxybenzoic acid		C7H6O4	YQUVCSBJEUQKSH-UHFFFAOYSA-N	4-Carboxy-1,2-dihydroxybenzene	C(=O)(C1=CC(=C(C=C1)O)O)O	InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)	154.120	3,4-dihydroxybenzoic acid	Protocatehuic acid	Protocatechuic acid	4,5-Dihydroxybenzoic acid	3,4-Dihydroxybenzoic acid		chebi:23778		wikipedia	Protocatechuic_acid;	;cas	99-50-3;	;pdbechem	DHB;	;kegg	C00230;	;hmdb	HMDB01856;	;formula	C7H6O4;	;metacyc	3-4-DIHYDROXYBENZOATE;	;pmid	17709440	21619045	21569764	22770225	20840540	20973550	19160570;	;knapsack	C00002668;	;reaxys	1448841
chebi:30793		chebi:19506	chebi:1043		2-chlorobenzoic acid		2-Chlorobenzoic acid	156.56600	C7H5ClO2	IKCLCGXPQILATA-UHFFFAOYSA-N	o-chlorobenzoic acid	OC(=O)c1ccccc1Cl	o-Chlorobenzoic acid	InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)	2-chlorobenzoic acid		chebi:51967	chebi:70862		beilstein	907340;	;kegg	C02357;	;gmelin	165221;	;formula	C7H5ClO2;	;cas	118-91-2;	;metacyc	CPD-256;	;reaxys	907340;	;pmid	2743216	18623396	21312330	8934785	8846991	20149490
chebi:91395				4-amino-5-fluoro-3-[5-(4-methyl-1-piperazinyl)-1,3-dihydrobenzimidazol-2-ylidene]-2-quinolinone		InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11,24-25H,7-10,23H2,1H3	392.430	KCOYQXZDFIIGCY-UHFFFAOYSA-N	C21H21FN6O	CN1CCN(CC1)C2=CC3=C(C=C2)NC(=C4C(=C5C(=NC4=O)C=CC=C5F)N)N3				lincs	LSM-1127;	;formula	C21H21FN6O
chebi:88744				Dihyroxy-1H-indole glucuronide I		325.271	(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(5-hydroxy-1H-indol-6-yl)oxy]oxane-2-carboxylic acid	InChI=1S/C14H15NO8/c16-7-3-5-1-2-15-6(5)4-8(7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14-19H,(H,20,21)/t9-,10-,11+,12-,14+/m1/s1	C14H15NO8	C1=C(C(=CC=2NC=CC12)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)C(O)=O)O)O)O)O	IAHCDPVIVIKDFJ-DIACKHNESA-N		chebi:24302		hmdb	HMDB59997;	;pmid	22827565;	;formula	C14H15NO8
chebi:17698		chebi:23108	chebi:23106	chebi:13965	chebi:3603	chebi:47327		chloramphenicol		Chlorocid	chlornitromycin	Halomycetin	Fenicol	CHLORAMPHENICOL	levomycetin	cloramfenicol	Chloramphenicol	Chlorocol	InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1	D-(-)-2,2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenylethyl)acetamide	Chloramex	D-(-)-threo-1-p-nitrophenyl-2-dichloroacetylamino-1,3-propanediol	chloramphenicol	WIIZWVCIJKGZOK-RKDXNWHRSA-N	Sificetina	323.130	C11H12Cl2N2O5	levomicetina	Chloromycetin	chloramphenicolum	C1=C([C@H]([C@H](NC(C(Cl)Cl)=O)CO)O)C=CC(=C1)[N+]([O-])=O	Oleomycetin	laevomycetinum	Globenicol	2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide		chebi:37622		wikipedia	Chloramphenicol;	;beilstein	2225532;	;lincs	LSM-5256;	;kegg	C00918	D00104;	;formula	C11H12Cl2N2O5;	;drugbank	DB00446;	;cas	56-75-7;	;patent	US2483871	GB796901	GB795131	US2839577	US2483892	US2483884;	;pmid	6653106	657786	16659995	11468347	18657290	23512826	23142491	17692887	12217690	16897441	17217404	23317719	23494278	18559535	23395526	18794387;	;pdbechem	CLM
chebi:43042		chebi:43036	chebi:21325		L-histidine amide		L-HISTIDINE AMIDE	(S)-2-amino-3-(1H-imidazol-4-yl)propanamide	histidinamide	L-histidinamide	L-histidine amide	C6H10N4O		chebi:22475	chebi:84076		pdbechem	HIA;	;formula	C6H10N4O
chebi:86552				3-acetylphenylboronic acid		C8H9BO3	CC(=O)c1cccc(c1)B(O)O	(3-ethanoylphenyl)boronic acid	163.96600	(3-acetylphenyl)boronic acid	InChI=1S/C8H9BO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5,11-12H,1H3	SJGGDZCTGBKBCK-UHFFFAOYSA-N		chebi:76224	chebi:38269		reaxys	8255673;	;formula	C8H9BO3
chebi:124319				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CNC)[C@H](C)CO	399.507	C18H29N3O5S	InChI=1S/C18H29N3O5S/c1-12-10-21(13(2)11-22)18(23)8-14-7-15(20-27(4,24)25)5-6-16(14)26-17(12)9-19-3/h5-7,12-13,17,19-20,22H,8-11H2,1-4H3/t12-,13+,17-/m0/s1	XOTYHNIEAMYTDW-AHIWAGSCSA-N		chebi:35358		lincs	LSM-35761;	;formula	C18H29N3O5S
chebi:118966				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propyl-1-triazolyl)ethyl]-3-oxanyl]cyclohexanecarboxamide		InChI=1S/C20H34N4O3/c1-2-6-16-13-24(23-22-16)12-11-17-9-10-18(19(14-25)27-17)21-20(26)15-7-4-3-5-8-15/h13,15,17-19,25H,2-12,14H2,1H3,(H,21,26)/t17-,18+,19-/m0/s1	C20H34N4O3	GHLUFTIHFDMMKJ-OTWHNJEPSA-N	CCCC1=CN(N=N1)CC[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3CCCCC3	378.510				lincs	LSM-30415;	;formula	C20H34N4O3
chebi:102604				LSM-13951		557.724	InChI=1S/C34H43N3O4/c1-24-20-37(25(2)22-38)33(39)30-18-12-11-17-29(30)28-16-10-9-15-27(28)23-41-32(24)21-36(5)34(40)31(35(3)4)19-26-13-7-6-8-14-26/h6-18,24-25,31-32,38H,19-23H2,1-5H3/t24-,25+,31-,32-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H](CC4=CC=CC=C4)N(C)C)[C@H](C)CO	C34H43N3O4	ZQFGNRPCSITOFH-GLGRRZRYSA-N				lincs	LSM-13951;	;formula	C34H43N3O4
chebi:78586				aflatoxin B1 endo-8,9-oxide		(6aS,7aR,8aS,8bR)-4-methoxy-2,3,6a,7a,8a,8b-hexahydrocyclopenta[c]oxireno[4',5']furo[3',2':4,5]furo[2,3-h]chromene-1,10-dione	aflatoxin B1 endo-8,9-epoxide	InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14+,16+,17-/m1/s1	KHBXRZGALJGBPA-NQZOLGFYSA-N	COc1cc2O[C@H]3O[C@H]4O[C@H]4[C@H]3c2c2oc(=O)c3C(=O)CCc3c12	C17H12O7	328.27300		chebi:35618	chebi:32955	chebi:76224		cas	141899-13-0;	;kegg	C19595;	;pmid	7766804;	;formula	C17H12O7;	;reaxys	6852034
chebi:9721				Trihexyphenidyl hydrochloride		Artane	Trihexyphenidyl hydrochloride	C20H31NO.HCl				cas	52-49-3;	;kegg	D00787;	;formula	C20H31NO.HCl
chebi:78153				2-dimethylaminoethyl chloride hydrochloride		C4H11Cl2N	2-chloro-N,N-dimethylethanamine hydrochloride	144.04300	LQLJZSJKRYTKTP-UHFFFAOYSA-N	Cl.CN(C)CCCl	2-chloro-N,N-dimethylethanaminium chloride	InChI=1S/C4H10ClN.ClH/c1-6(2)4-3-5;/h3-4H2,1-2H3;1H				reaxys	3591234;	;formula	C4H11Cl2N
chebi:128518				1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-(4-morpholinyl)ethanone		C25H31N3O4	437.532	VBHFXKMGVUKTSE-JHMXWDHMSA-N	InChI=1S/C25H31N3O4/c1-31-19-5-2-17(3-6-19)18-4-7-22-21(14-18)25-20(23(16-29)26-22)8-9-28(25)24(30)15-27-10-12-32-13-11-27/h2-7,14,20,23,25-26,29H,8-13,15-16H2,1H3/t20-,23+,25-/m1/s1	COC1=CC=C(C=C1)C2=CC3=C(C=C2)N[C@H]([C@@H]4[C@H]3N(CC4)C(=O)CN5CCOCC5)CO				lincs	LSM-40072;	;formula	C25H31N3O4
chebi:127650				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)OC)[C@@H](C)CO	C28H40N4O5	InChI=1S/C28H40N4O5/c1-18(2)29-28(35)30-22-9-12-25-24(13-22)27(34)32(20(4)17-33)14-19(3)26(37-25)16-31(5)15-21-7-10-23(36-6)11-8-21/h7-13,18-20,26,33H,14-17H2,1-6H3,(H2,29,30,35)/t19-,20+,26+/m1/s1	512.642	ZELRDESQNQXQCO-GOHWNWGWSA-N				lincs	LSM-39207;	;formula	C28H40N4O5
chebi:51379				imidazol-2-ylidene		1,3-dihydro-2H-imidazol-2-ylidene	[C]1NC=CN1	68.07734	ATQYNBNTEXNNIK-UHFFFAOYSA-N	C3H4N2	InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-2,4-5H				beilstein	1560966;	;formula	C3H4N2
chebi:117037				4-[3-(1,3-dioxo-2-isoindolyl)propylamino]-2-methylisoindole-1,3-dione		InChI=1S/C20H17N3O4/c1-22-17(24)14-8-4-9-15(16(14)20(22)27)21-10-5-11-23-18(25)12-6-2-3-7-13(12)19(23)26/h2-4,6-9,21H,5,10-11H2,1H3	C20H17N3O4	CN1C(=O)C2=C(C1=O)C(=CC=C2)NCCCN3C(=O)C4=CC=CC=C4C3=O	VDIAQKCISZOWEH-UHFFFAOYSA-N	363.367		chebi:82851		lincs	LSM-28485;	;formula	C20H17N3O4
chebi:10274				alpha-Elemolic acid		alpha-Elemolic acid	InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24-,25+,28+,29-,30+/m0/s1	C30H48O3	NBSBUIQBEPROBM-IMJUUJEHSA-N	CC(C)=CCC[C@@H]([C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3)C(O)=O	456.701				cas	28282-27-1;	;kegg	C08623;	;knapsack	C00003744;	;formula	C30H48O3
chebi:85674				3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate(1-)		C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoate	C27H45O5	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate	CNWPIIOQKZNXBB-VCVMUKOKSA-M	449.64370		chebi:35757		kegg	C04722;	;hmdb	HMDB00601;	;pmid	1708392;	;formula	C27H45O5;	;lipid_maps_instance	LMST04030001
chebi:67586				fruticoside C		BFCFMIFGAHEHCB-YOIAMOGFSA-N	C35H56O8	(2alpha,3beta,4alpha,5alpha)-3-[(6-deoxy-alpha-L-glucopyranosyl)oxy]-2-hydroxy-4-methylergosta-7,24(28)-dien-21-oic acid	604.81430	CC(C)C(=C)CC[C@H]([C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(O)=O	4alpha-methyl-2alpha-hydroxy-5alpha-ergost-7,24(28)-dien-21-oic acid-3beta-O-alpha-L-quinovopyranoside	InChI=1S/C35H56O8/c1-17(2)18(3)8-9-22(32(40)41)25-13-12-24-21-10-11-23-19(4)31(43-33-30(39)29(38)28(37)20(5)42-33)27(36)16-35(23,7)26(21)14-15-34(24,25)6/h10,17,19-20,22-31,33,36-39H,3,8-9,11-16H2,1-2,4-7H3,(H,40,41)/t19-,20-,22+,23-,24-,25+,26-,27+,28-,29+,30-,31+,33-,34-,35-/m0/s1		chebi:25384		pmid	21428418;	;formula	C35H56O8;	;reaxys	21553373
chebi:80467				Cyanidin 3-O-beta-D-glucoside 5-O-(6-coumaroyl-beta-D-glucoside)		InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)36(53-25)52-24-12-19-22(50-34(24)16-4-7-20(40)21(41)9-16)10-18(39)11-23(19)51-35-33(48)31(46)29(44)26(54-35)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1	NHTJKRAGLGHCLR-AQAMAIGXSA-O	C36H37O18	OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)\\C=C\\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	757.66820		chebi:71583		kegg	C16350;	;formula	C36H37O18
chebi:46996				beta-D-arabinopyranose		InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m1/s1	O[C@@H]1CO[C@@H](O)[C@@H](O)[C@@H]1O	SRBFZHDQGSBBOR-SQOUGZDYSA-N	150.12990	beta-D-arabinopyranose	C5H10O5		chebi:46994		beilstein	1722182;	;gmelin	1043744;	;formula	C5H10O5;	;reaxys	1722182
chebi:7021				Multiflorine		InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11?,12?,14-,15+/m0/s1	Multiflorine	O=C1C[C@@H]2[C@@H]3C[C@@H](CN2C=C1)[C@@H]1CCCCN1C3	C15H22N2O	HQSKZPOVBDNEGN-CXTZMWEQSA-N	246.349				cas	529-80-6;	;kegg	C10775;	;knapsack	C00002228;	;formula	C15H22N2O
chebi:29873				oxidobromine(1+)		BrO(+)	oxidobromine(1+)	InChI=1S/BrO/c1-2/q+1	AONHAXGGZGXMAU-UHFFFAOYSA-N	BrO	O=[Br+]	95.90340	[BrO](+)				formula	BrO
chebi:126201				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		InChI=1S/C20H32N4O4/c1-12(2)22-20(27)23-16-8-6-7-15-18(16)28-17(9-21-5)13(3)10-24(19(15)26)14(4)11-25/h6-8,12-14,17,21,25H,9-11H2,1-5H3,(H2,22,23,27)/t13-,14+,17+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@@H]1CNC)[C@H](C)CO	IJNNGEYJEFGHTL-JJRVBVJISA-N	392.493	C20H32N4O4		chebi:35618		lincs	LSM-37768;	;formula	C20H32N4O4
chebi:7859				oxycodone hydrochloride		InChI=1S/C18H21NO4.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;/h3-4,13,16,21H,5-9H2,1-2H3;1H/t13-,16+,17+,18-;/m1./s1	[H+].[Cl-].COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O	4,5alpha-Epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one hydrochloride	14-Hydroxydihydrocodeinone hydrochloride	Oxycodone hydrochloride	C18H22ClNO4	Oxycodone HCl	Dihydroxycodeinone hydrochloride	14-hydroxy-3-methoxy-17-methyl-4,5alpha-epoxymorphinan-6-one hydrochloride	Dihydrone hydrochloride	C18H21NO4.HCl	351.82432	MUZQPDBAOYKNLO-RKXJKUSZSA-N	Dihydrooxycodeinone hydrochloride				cas	124-90-3;	;drugbank	DB00497;	;kegg	D00847	C08026;	;formula	C18H21NO4.HCl	C18H22ClNO4
chebi:116732				(3R,3aS,7R,7aS)-3-[3-(4-acetylphenyl)-4-fluorophenyl]-7-methyl-2-(phenylmethyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one		453.548	C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N([C@H]2C3=CC(=C(C=C3)F)C4=CC=C(C=C4)C(=O)C)CC5=CC=CC=C5	C30H28FNO2	DNDVOBNXWAHKHM-WFGXUNSGSA-N	InChI=1S/C30H28FNO2/c1-19-7-6-10-25-28(19)30(34)32(18-21-8-4-3-5-9-21)29(25)24-15-16-27(31)26(17-24)23-13-11-22(12-14-23)20(2)33/h3-6,8-17,19,25,28-29H,7,18H2,1-2H3/t19-,25+,28+,29+/m1/s1		chebi:76224		lincs	LSM-28185;	;formula	C30H28FNO2
chebi:97448				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide		C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@@H]4CO)CC(=O)NCCC5=CC=CC=C5	XBPCNRNKOXKUQA-RXDHMRHRSA-N	InChI=1S/C27H32N2O5/c30-16-24-26-22(14-20(33-24)15-25(31)28-12-11-17-5-2-1-3-6-17)21-13-19(9-10-23(21)34-26)29-27(32)18-7-4-8-18/h1-3,5-6,9-10,13,18,20,22,24,26,30H,4,7-8,11-12,14-16H2,(H,28,31)(H,29,32)/t20-,22+,24+,26-/m0/s1	464.554	C27H32N2O5				lincs	LSM-8827;	;formula	C27H32N2O5
chebi:7189				N-Acetyl-leu-leu-leu-leu-tyr-amide		NAc-L4Y-amide	InChI=1S/C35H58N6O7/c1-19(2)14-27(37-23(9)42)32(45)39-29(16-21(5)6)34(47)41-30(17-22(7)8)35(48)40-28(15-20(3)4)33(46)38-26(31(36)44)18-24-10-12-25(43)13-11-24/h10-13,19-22,26-30,43H,14-18H2,1-9H3,(H2,36,44)(H,37,42)(H,38,46)(H,39,45)(H,40,48)(H,41,47)	CC(C)CC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(N)=O	N-Acetyl-leu-leu-leu-leu-tyr-amide	UDNYENJTSAIONB-UHFFFAOYSA-N	C35H58N6O7	674.872		chebi:16670		kegg	C11295;	;formula	C35H58N6O7
chebi:96018				LSM-7397		C25H32FN3O5S	PICQTSXUFYQQHP-IXFSTUDKSA-N	505.604	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)NC3=CC(=CC=C3)F)C)[C@H](C)CO	InChI=1S/C25H32FN3O5S/c1-5-7-19-10-11-24-22(12-19)34-23(17(2)14-29(18(3)16-30)35(24,32)33)15-28(4)25(31)27-21-9-6-8-20(26)13-21/h5-13,17-18,23,30H,14-16H2,1-4H3,(H,27,31)/t17-,18+,23-/m0/s1				lincs	LSM-7397;	;formula	C25H32FN3O5S
chebi:76549				(3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoyl-CoA		CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(R)-3-hydroxy-(11Z,14Z,17Z,20Z)-hexacosatetraenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosa-11,14,17,20-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C47H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h8-9,11-12,14-15,17-18,33-36,40-42,46,55,58-59H,4-7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/b9-8-,12-11-,15-14-,18-17-/t35-,36-,40-,41-,42+,46-/m1/s1	C47H78N7O18P3S	JGQXTWKIPSTHPW-RRFHJBMGSA-N	hydroxy-(11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA	(3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoyl-coenzyme A	1154.14500		chebi:15456	chebi:51006	chebi:20060	chebi:61910		formula	C47H78N7O18P3S
chebi:128344				(3R)-3-(2-hydroxyethyl)-N,N-dimethyl-2-(1-oxopropyl)-4-[3-(5-pyrimidinyl)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		YAJZZTSJZGKQMS-OAQYLSRUSA-N	InChI=1S/C25H27N5O3/c1-4-22(32)30-14-18-11-20(25(33)29(2)3)28-24(23(18)21(30)8-9-31)17-7-5-6-16(10-17)19-12-26-15-27-13-19/h5-7,10-13,15,21,31H,4,8-9,14H2,1-3H3/t21-/m1/s1	C25H27N5O3	445.515	CCC(=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CN=CN=C4)C(=O)N(C)C				lincs	LSM-39899;	;formula	C25H27N5O3
chebi:103915				5-bromo-N-[2-(4-fluorophenyl)-2-(4-morpholinyl)ethyl]-2-furancarboxamide		397.239	TUKUCXHWROPNBD-UHFFFAOYSA-N	InChI=1S/C17H18BrFN2O3/c18-16-6-5-15(24-16)17(22)20-11-14(21-7-9-23-10-8-21)12-1-3-13(19)4-2-12/h1-6,14H,7-11H2,(H,20,22)	C17H18BrFN2O3	C1COCCN1C(CNC(=O)C2=CC=C(O2)Br)C3=CC=C(C=C3)F				lincs	LSM-15268;	;formula	C17H18BrFN2O3
chebi:88917				PC(14:1(9Z)/20:3(5Z,8Z,11Z))		(2-{[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(34:4)	GPCho(14:1w5/20:3w9)	PC(14:1/20:3)	PC aa C34:4	1-Myristoleoyl-2-meadoyl-sn-glycero-3-phosphocholine	InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h13,15,19-20,22-23,27,29,40H,6-12,14,16-18,21,24-26,28,30-39H2,1-5H3/b15-13-,20-19-,23-22-,29-27-/t40-/m1/s1	PONMSDSBSOWGHR-DKHJBHHKSA-N	Phosphatidylcholine(34:4)	Lecithin	Phosphatidylcholine(14:1w5/20:3w9)	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(14:1w5/20:3w9)	Phosphatidylcholine(14:1/20:3)	GPCho(14:1n5/20:3n9)	PC(14:1n5/20:3n9)	754.030	C42H76NO8P	GPCho(34:4)	GPCho(14:1/20:3)	Phosphatidylcholine(14:1n5/20:3n9)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07914;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H76NO8P;	;pmid	24023812
chebi:125322				5-(1,4-diazepan-1-ylsulfonyl)-4-ethylisoquinoline		319.424	CCC1=C2C(=CN=C1)C=CC=C2S(=O)(=O)N3CCCNCC3	InChI=1S/C16H21N3O2S/c1-2-13-11-18-12-14-5-3-6-15(16(13)14)22(20,21)19-9-4-7-17-8-10-19/h3,5-6,11-12,17H,2,4,7-10H2,1H3	AZCPHIJXTJGNPK-UHFFFAOYSA-N	C16H21N3O2S				lincs	LSM-36794;	;formula	C16H21N3O2S
chebi:100350				N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridinecarboxamide		C1C[C@H]([C@H](O[C@@H]1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CO)NC(=O)C3=CC=CC=N3	InChI=1S/C20H24ClN3O5S/c21-14-4-7-16(8-5-14)30(27,28)23-12-10-15-6-9-17(19(13-25)29-15)24-20(26)18-3-1-2-11-22-18/h1-5,7-8,11,15,17,19,23,25H,6,9-10,12-13H2,(H,24,26)/t15-,17+,19+/m0/s1	453.941	VBSGUKREVIUPDG-KVSKMBFKSA-N	C20H24ClN3O5S				lincs	LSM-11725;	;formula	C20H24ClN3O5S
chebi:62357				alpha-D-Manp-(1->6)-alpha-D-Manp		alpha-D-Man-(1->6)-alpha-D-Man	C12H22O11	alpha-D-mannosyl-(1->6)-alpha-D-mannose	DLRVVLDZNNYCBX-ONPLHCRPSA-N	6-O-alpha-D-mannopyranosyl-alpha-D-mannopyranose	OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranose	(1->6)-alpha-D-mannobiose	alphaMan(1->6)alphaMan	InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12+/m1/s1	342.29650		chebi:53445		kegg	C01728;	;pmid	7521740;	;formula	C12H22O11;	;reaxys	6278823
chebi:66518				SPF-32629B		C18H19NO6	4-hydroxy-6-{[(3-methylbutanoyl)oxy](phenyl)methyl}-2-oxo-1,2-dihydropyridine-3-carboxylic acid	InChI=1S/C18H19NO6/c1-10(2)8-14(21)25-16(11-6-4-3-5-7-11)12-9-13(20)15(18(23)24)17(22)19-12/h3-7,9-10,16H,8H2,1-2H3,(H,23,24)(H2,19,20,22)	RQSUJBPFSUWQSA-UHFFFAOYSA-N	CC(C)CC(=O)OC(c1ccccc1)c1cc(O)c(C(O)=O)c(=O)[nH]1	345.34660		chebi:33308	chebi:25384		pmid	21397370	16568716;	;formula	C18H19NO6
chebi:80577				4'-Hydroxyropivacaine		290.40050	BWDXZCNWLNJBBI-HNNXBMFYSA-N	CCCN1CCCC[C@H]1C(=O)Nc1c(C)cc(O)cc1C	InChI=1S/C17H26N2O2/c1-4-8-19-9-6-5-7-15(19)17(21)18-16-12(2)10-14(20)11-13(16)3/h10-11,15,20H,4-9H2,1-3H3,(H,18,21)/t15-/m0/s1	C17H26N2O2		chebi:22475		kegg	C16574;	;formula	C17H26N2O2
chebi:5515				Gniditrin		InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,25-,27+,29-,30+,31-,32-,33+,34-,35+,36+,37?/m1/s1	CCC\\C=C\\C=C\\C=C\\C(=O)O[C@@H]1[C@@H](C)[C@@]23OC4(O[C@H]([C@@H]2[C@@H]2O[C@]2(CO)[C@@H](O)[C@@]2(O)[C@H]3C=C(C)C2=O)[C@]1(O4)C(C)=C)c1ccccc1	NEIGQRKMHFDLTK-YUPNYMRISA-N	Gniditrin	646.725	C37H42O10				cas	55306-10-0;	;kegg	C09102;	;knapsack	C00003433;	;formula	C37H42O10
chebi:70600				14-angeloyloxy-3beta-hydroxydeltonorcacalol		RCIOEOWZSQVXEU-YKMVYGBISA-N	InChI=1S/C20H24O6/c1-6-10(2)20(24)26-9-14-16-11(3)15(22)8-7-13(16)19(25-5)18(23)17(14)12(4)21/h6-8,11,15,22-23H,9H2,1-5H3/b10-6-/t11-,15-/m0/s1	C20H24O6	360.40100	[(7S,8R)-2-Acetyl-3,7-dihydroxy-4-methoxy-8-methyl-7,8-dihydro-1-naphthalenyl]methyl (2Z)-2-methyl-2-butenoate	COc1c(O)c(C(C)=O)c(COC(=O)C(\\C)=C/C)c2[C@@H](C)[C@@H](O)C=Cc12				pmid	20968296;	;formula	C20H24O6
chebi:97322				N-[(2R,3R,6S)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide		BBKVVMQWFBDXMC-OTWHNJEPSA-N	InChI=1S/C21H28Cl2N2O5/c22-15-9-14(10-16(23)11-15)20(27)24-6-3-17-1-2-18(19(12-26)30-17)25-21(28)13-4-7-29-8-5-13/h9-11,13,17-19,26H,1-8,12H2,(H,24,27)(H,25,28)/t17-,18+,19-/m0/s1	C1C[C@H]([C@@H](O[C@@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NC(=O)C3CCOCC3	459.364	C21H28Cl2N2O5				lincs	LSM-8701;	;formula	C21H28Cl2N2O5
chebi:67183				pyochelin I		NYBZAGXTZXPYND-GBIKHYSHSA-N	324.41800	(2R,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid	(4'R,2''R,4''R)-2'-(2-hydroxyphenyl)-3''-methyl-2'',3'',4'',4',5'-hexahydro-[2,4']-bisthiazolyl-4''-carboxylic acid	InChI=1S/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/t9-,10+,13-/m1/s1	[H][C@@]1(CSC(=N1)c1ccccc1O)[C@@]1([H])SC[C@H](N1C)C(O)=O	C14H16N2O3S2		chebi:29669		metacyc	CPD-9992;	;pmid	12040125	15259361;	;formula	C14H16N2O3S2;	;reaxys	7255526
chebi:111703				4-(dimethylamino)-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		InChI=1S/C30H41F3N4O4/c1-20-16-37(21(2)19-38)29(40)25-15-24(34-28(39)7-6-14-35(3)4)12-13-26(25)41-27(20)18-36(5)17-22-8-10-23(11-9-22)30(31,32)33/h8-13,15,20-21,27,38H,6-7,14,16-19H2,1-5H3,(H,34,39)/t20-,21-,27+/m0/s1	C30H41F3N4O4	DDFOXWCTSAMXEO-NOMHHCBYSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	578.667				lincs	LSM-23117;	;formula	C30H41F3N4O4
chebi:39726				6,7-dimethoxy-4-\{8-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydroisoquinolin-2-(1H)-yl\}quinazoline		InChI=1S/C24H29N5O4S/c1-27-9-11-29(12-10-27)34(30,31)23-6-4-5-17-7-8-28(15-19(17)23)24-18-13-21(32-2)22(33-3)14-20(18)25-16-26-24/h4-6,13-14,16H,7-12,15H2,1-3H3	6,7-dimethoxy-4-{8-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydroisoquinolin-2(1H)-yl}quinazoline	XOFGGFSZAJCEEW-UHFFFAOYSA-N	C24H29N5O4S	[H]c1nc(N2C([H])([H])c3c(c([H])c([H])c([H])c3S(=O)(=O)N3C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])C2([H])[H])c2c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c2n1	483.58436	6,7-DIMETHOXY-4-{8-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-3,4-DIHYDROISOQUINOLIN-2(1H)-YL}QUINAZOLINE		chebi:46918		pdbechem	227;	;formula	C24H29N5O4S
chebi:96862				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-phenylbenzenesulfonamide		C28H37N5O5S	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	BKQPNZMATHQHFX-UMTXDNHDSA-N	555.691	InChI=1S/C28H37N5O5S/c1-21-17-32(22(2)19-34)28(35)10-7-15-33-25(16-29-30-33)20-38-27(21)18-31(3)39(36,37)26-13-11-24(12-14-26)23-8-5-4-6-9-23/h4-6,8-9,11-14,16,21-22,27,34H,7,10,15,17-20H2,1-3H3/t21-,22+,27-/m1/s1		chebi:24995		lincs	LSM-8241;	;formula	C28H37N5O5S
chebi:48976				4-nitroanisoles		149.10360	COc1c([*])c([*])c(c([*])c1[*])[N+]([O-])=O	C7H3NO3R4		chebi:48721		formula	C7H3NO3R4
chebi:86746				lignin cw compound-2052		414.13146766399996	C22H22O8	CCOC(\\C=C\\C1=CC=2C(C(C=3C=CC(=C(C3)OC)O)OC2C(=C1)OC)C(O)=O)=O	InChI=1S/C22H22O8/c1-4-29-18(24)8-5-12-9-14-19(22(25)26)20(30-21(14)17(10-12)28-3)13-6-7-15(23)16(11-13)27-2/h5-11,19-20,23H,4H2,1-3H3,(H,25,26)/b8-5+	TVSCTGGSWBBHSY-VMPITWQZSA-N				formula	C22H22O8
chebi:127996				N-[(3S,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C36H59N3O5	NILCQTKEVAIMRT-NWWIOOOSSA-N	613.872	InChI=1S/C36H59N3O5/c1-26-22-39(27(2)25-40)36(42)32-21-31(37-35(41)30-16-9-6-10-17-30)18-19-33(32)44-28(3)13-11-12-20-43-34(26)24-38(4)23-29-14-7-5-8-15-29/h18-19,21,26-30,34,40H,5-17,20,22-25H2,1-4H3,(H,37,41)/t26-,27-,28-,34-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4CCCCC4		chebi:24995		lincs	LSM-39552;	;formula	C36H59N3O5
chebi:36882		chebi:10890	chebi:18571	chebi:215		(3S)-citramalyl-CoA		897.63414	L-Citramalyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-3-carboxy-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(3S)-Citramalyl-CoA	XYGOWHUIVNMEIA-XBVYHAPZSA-N	C26H42N7O20P3S	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C(O)=O	InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26+/m1/s1		chebi:15457		kegg	C01011;	;hmdb	HMDB06345;	;metacyc	CPD-627;	;formula	C26H42N7O20P3S
chebi:31327				Butropium bromide		C28H38NO4.Br	Butropium bromide				cas	29025-14-7;	;kegg	D01491;	;formula	C28H38NO4.Br
chebi:59617				6-P-[alpha-L-Araf-(1->2)-beta-D-Galp-(1->3)]-beta-D-Galp-(1->4)-alpha-D-Manp		716.53160	PO4-6-[alpha-L-Araf-(1->2)-beta-D-Galp-(1->3)]-beta-D-Galp-(1->4)-alpha-D-Manp	C23H41O23P	alpha-L-arabinosyl-(1->2)-beta-D-galactosyl-(1->3)-6-O-phosphono-beta-D-galactosyl-(1->4)-alpha-D-mannose	InChI=1S/C23H41O23P/c24-1-5-9(27)12(30)19(46-21-15(33)10(28)6(2-25)41-21)23(42-5)45-18-11(29)8(4-39-47(36,37)38)43-22(16(18)34)44-17-7(3-26)40-20(35)14(32)13(17)31/h5-35H,1-4H2,(H2,36,37,38)/t5-,6+,7-,8-,9+,10+,11+,12+,13-,14+,15-,16-,17-,18+,19-,20+,21+,22+,23+/m1/s1	UBPIVIAUCLQNKS-CLAPQHCWSA-N	alpha-L-arabinofuranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-6-O-phosohono-beta-D-galactopyranosyl-(1->4)-alpha-D-mannopyranose	6-P-[alpha-L-Ara-(1->2)-beta-D-Gal-(1->3)]-beta-D-Gal-(1->4)-alpha-D-Man	OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@H]1O				pmid	7808469;	;formula	C23H41O23P
chebi:33541				thiosulfate(1-)		hydrogen sulfurothioate	HS2O3(-)	HO3S2				kegg	C00320;	;formula	HO3S2
chebi:17551		chebi:14206	chebi:23892	chebi:4742		ecdysone palmitate		C43H74O7	GLFFUXFTPFZULM-AQHFZAGCSA-N	(22R)-2beta,14,22,25-tetrahydroxy-6-oxo-5beta-cholest-7-en-3beta-yl hexadecanoate	[H][C@@]12C[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)C[C@]1(C)C1CC[C@]3(C)[C@H](CC[C@@]3(O)C1=CC2=O)[C@H](C)[C@H](O)CCC(C)(C)O	InChI=1S/C43H74O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(47)50-38-28-34-36(45)27-33-32(41(34,5)29-37(38)46)21-25-42(6)31(22-26-43(33,42)49)30(2)35(44)23-24-40(3,4)48/h27,30-32,34-35,37-38,44,46,48-49H,7-26,28-29H2,1-6H3/t30-,31+,32?,34-,35+,37-,38+,41+,42+,43+/m0/s1	Ecdysone palmitate	703.04346		chebi:23895	chebi:25835		kegg	C02681;	;formula	C43H74O7
chebi:107251				2-ethoxy-N-[4-(4-morpholinylsulfonyl)phenyl]benzamide		InChI=1S/C19H22N2O5S/c1-2-26-18-6-4-3-5-17(18)19(22)20-15-7-9-16(10-8-15)27(23,24)21-11-13-25-14-12-21/h3-10H,2,11-14H2,1H3,(H,20,22)	390.455	NCEJFCLKSROESK-UHFFFAOYSA-N	C19H22N2O5S	CCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCOCC3		chebi:22702		lincs	LSM-18605;	;formula	C19H22N2O5S
chebi:128783				LSM-40335		InChI=1S/C27H35N3O2/c1-28(2)19-26(32)29-16-6-7-17-30-24(18-29)27(25(30)20-31)23-14-12-22(13-15-23)11-10-21-8-4-3-5-9-21/h3-5,8-15,24-25,27,31H,6-7,16-20H2,1-2H3/t24-,25-,27+/m0/s1	ZAHXKZOKOUSJMC-OHSXHVKISA-N	C27H35N3O2	433.587	CN(C)CC(=O)N1CCCCN2[C@@H](C1)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C=CC4=CC=CC=C4				lincs	LSM-40335;	;formula	C27H35N3O2
chebi:35009				tetrapentylammonium		InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1	CCCCC[N+](CCCCC)(CCCCC)CCCCC	Tetrapentylammonium	GJSGYPDDPQRWPK-UHFFFAOYSA-N	N,N,N-tripentylpentanaminium	N,N,N-tripentyl-1-pentanaminium	tetrapentylazanium	tetrapentylammonium ion	C20H44N	298.57010	tetrapentylammonium		chebi:35267		cas	15959-61-2;	;beilstein	1777164;	;kegg	C13815;	;gmelin	335132;	;formula	C20H44N
chebi:80813				Cyperol		220.35050	C15H24O	InChI=1S/C15H24O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12,14,16H,1,5-9H2,2-4H3/t12-,14-,15+/m1/s1	CC(=C)[C@@H]1CC[C@@]2(C)CC[C@@H](O)C(C)=C2C1	APWLDLGOYJHNIK-YUELXQCFSA-N				cas	20084-99-5;	;kegg	C16945;	;formula	C15H24O
chebi:31464				2-deoxyribose 5-triphosphate		Deoxyribose triphosphate	2-deoxy-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-erythro-pentofuranose	C5H13O13P3	InChI=1S/C5H13O13P3/c6-3-1-5(7)16-4(3)2-15-20(11,12)18-21(13,14)17-19(8,9)10/h3-7H,1-2H2,(H,11,12)(H,13,14)(H2,8,9,10)/t3-,4+,5+/m0/s1	374.07020	O[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1	VGYGUKCLUFVVQO-VPENINKCSA-N				beilstein	6540370;	;kegg	C12347;	;reaxys	6540370;	;formula	C5H13O13P3;	;metacyc	DEOXYRIBOSE-TRIPHOSPHATE
chebi:32519				streptose		162.14060	InChI=1S/C6H10O5/c1-4(9)6(11,3-8)5(10)2-7/h2-5,9-11H,1H3/t4-,5-,6+/m0/s1	5-deoxy-3-C-formyl-L-lyxose	[H][C@@](C)(O)[C@](O)(C=O)[C@@]([H])(O)C=O	streptose	C6H10O5	NMHIUKCEPXGTRP-HCWXCVPCSA-N				beilstein	1240299;	;formula	C6H10O5
chebi:108546				N-(2-aminophenyl)-1-butyl-4-hydroxy-2-oxo-3-quinolinecarboxamide		C20H21N3O3	351.400	CCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3N)O	ZWENHLHARKXUOW-UHFFFAOYSA-N	InChI=1S/C20H21N3O3/c1-2-3-12-23-16-11-7-4-8-13(16)18(24)17(20(23)26)19(25)22-15-10-6-5-9-14(15)21/h4-11,24H,2-3,12,21H2,1H3,(H,22,25)				lincs	LSM-19920;	;formula	C20H21N3O3
chebi:65858				ergosterol peroxide		(22E,24R)-5alpha,8alpha-epidioxyergosta-6,22-dien-3beta-ol	ergosterol-5,8-peroxide	428.64720	(24R)-5alpha,8alpha-epidioxy-24-methylcholesta-6,22-dien-3beta-ol	(3beta,5alpha,8alpha,22E)-5,8-epidioxyergosta-6,22-dien-3-ol	VXOZCESVZIRHCJ-KGHQQZOUSA-N	peroxyergosterol	ergosterol 5alpha,8alpha-epidioxide	5alpha,8alpha-epidioxy-22E-ergosta-6,22-dien-3beta-ol	C28H44O3	[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3)[C@H](C)\\C=C\\[C@H](C)C(C)C	InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1	ergosterol endoperoxide	(3S,5S,8S,9R,10R,13R,14R,17R)-17-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-2H-5,8-epidioxycyclopenta[a]phenanthren-3-ol		chebi:25702	chebi:35348		wikipedia	Ergosterol_peroxide;	;chemspider	4508532;	;formula	C28H44O3;	;cas	2061-64-5;	;pmid	22083593	10423860	21341709	11014261	9635497	21469696	15665489	21428374;	;reaxys	96852
chebi:48558				roxindole		346.466	InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2	3-(4-(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)butyl)-1H-indol-5-ol	C1=C(C2=CC=CC=C2)CCN(CCCCC=3C=4C(=CC=C(C4)O)NC3)C1	roxindol	C23H26N2O	3-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)butyl]-1H-indol-5-ol	roxindole	roxindolum	HGEYJZMMUGWEOT-UHFFFAOYSA-N	3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol				wikipedia	Roxindole;	;beilstein	5855538;	;formula	C23H26N2O;	;cas	112192-04-8
chebi:30678				cobaltocene		bis(eta(5)-cyclopentadienyl)cobalt	C10H10Co	[Co(eta(5)-C5H5)2]	189.11960	C12C3C4C5C1[Co]23451234C5C1C2C3C45	PXFGMRZPRDJDEK-UHFFFAOYSA-N	InChI=1S/2C5H5.Co/c2*1-2-4-5-3-1;/h2*1-5H;	cobaltocene	bis(eta(5)-cyclopentadienyl)cobalt(II)				cas	1277-43-6;	;gmelin	3372;	;formula	C10H10Co
chebi:69936				Clausine O		227.21550	InChI=1S/C13H9NO3/c15-6-7-3-10-9-2-1-8(16)4-11(9)14-12(10)5-13(7)17/h1-6,14,16-17H	C13H9NO3	RTRVKTRUQDUIKV-UHFFFAOYSA-N	Oc1ccc2c(c1)[nH]c1cc(O)c(C=O)cc21	2,7-dihydroxy-9H-carbazole-3-carbaldehyde				pmid	21302964;	;formula	C13H9NO3
chebi:23837				diphenic acid		OC(=O)c1ccccc1-c1ccccc1C(O)=O	2,2'-biphenyldicarboxylic acid	[1,1'-biphenyl]-2,2'-dicarboxylic acid	2,2'-bibenzoic acid	2,2'-diphenic acid	InChI=1S/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)	2,2'-dicarboxybiphenyl	C14H10O4	diphenic acid	biphenyl-2,2'-dicarboxylic acid	242.22680	GWZCCUDJHOGOSO-UHFFFAOYSA-N		chebi:35692		beilstein	2053625;	;cas	482-05-3;	;gmelin	536420;	;formula	C14H10O4
chebi:83604				(R)-fenticonazole		InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2/t24-/m0/s1	ZCJYUTQZBAIHBS-DEOSSOPVSA-N	455.39900	1-[(2R)-2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]-1H-imidazole	C24H20Cl2N2OS	Clc1ccc([C@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1		chebi:83602		pmid	22164967;	;formula	C24H20Cl2N2OS
chebi:100994				(2R,3R,4R)-4-(hydroxymethyl)-3-[4-(3-methoxyprop-1-ynyl)phenyl]-1-(1-oxo-2-phenylethyl)-2-azetidinecarbonitrile		C23H22N2O3	COCC#CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2C#N)C(=O)CC3=CC=CC=C3)CO	InChI=1S/C23H22N2O3/c1-28-13-5-8-17-9-11-19(12-10-17)23-20(15-24)25(21(23)16-26)22(27)14-18-6-3-2-4-7-18/h2-4,6-7,9-12,20-21,23,26H,13-14,16H2,1H3/t20-,21-,23+/m0/s1	ZCPNEUJBLOUKDH-QNWVGRARSA-N	374.433				lincs	LSM-12367;	;formula	C23H22N2O3
chebi:91118				N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphinganine		C59H104N3O32R	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer(d18:0)	alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer(d18:0)	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-dihydroceramide	1367.460	[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)OC[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(=O)*)O)O)O)NC(=O)C)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphinganine		chebi:36642		formula	C59H104N3O32R
chebi:127088				[(1R)-1'-ethylsulfonyl-7-methoxy-1-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C19H27N3O4S	InChI=1S/C19H27N3O4S/c1-3-27(24,25)22-8-6-19(7-9-22)12-20-16(11-23)18-17(19)14-5-4-13(26-2)10-15(14)21-18/h4-5,10,16,20-21,23H,3,6-9,11-12H2,1-2H3/t16-/m0/s1	393.502	FUGMCAUAETXRSX-INIZCTEOSA-N	CCS(=O)(=O)N1CCC2(CC1)CN[C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO				lincs	LSM-38651;	;formula	C19H27N3O4S
chebi:129023				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-methyl-4-imidazolyl)sulfonyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		661.855	C33H51N5O7S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CN(C=N4)C	InChI=1S/C33H51N5O7S/c1-23-18-38(24(2)21-39)33(41)28-17-27(35-32(40)26-12-7-6-8-13-26)14-15-29(28)45-25(3)11-9-10-16-44-30(23)19-37(5)46(42,43)31-20-36(4)22-34-31/h14-15,17,20,22-26,30,39H,6-13,16,18-19,21H2,1-5H3,(H,35,40)/t23-,24+,25+,30+/m0/s1	PWUGLEHJBFSKRW-RZDWVWPCSA-N		chebi:24995		lincs	LSM-40575;	;formula	C33H51N5O7S
chebi:59712				squarate		squarate(2-)	C4O4	PWEBUXCTKOWPCW-UHFFFAOYSA-L	112.04040	squarate dianion	InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H/p-2	3,4-dioxocyclobut-1-ene-1,2-diolate	[O-]c1c([O-])c(=O)c1=O				beilstein	4231182;	;formula	C4O4
chebi:44096				methyl N-acetyl-alpha-D-galactosaminide		alpha-D-GalpNAc-OMe	alphaGalNAcOMe	ZEVOCXOZYFLVKN-ZEBDFXRSSA-N	alpha-D-GalNAc-OMe	GalNAcalpha1->OMe	methyl N-acetyl-alpha-D-galactosaminide	235.23440	C9H17NO6	CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7+,8-,9+/m1/s1	methyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside	methyl 2-(acetylamino)-2-deoxy-alpha-D-galactopyranoside		chebi:28257		beilstein	85904;	;pdbechem	MGC;	;formula	C9H17NO6;	;cas	6082-22-0;	;pmid	19913595;	;reaxys	85904
chebi:28232		chebi:21084	chebi:4239		D-ribose 5-triphosphate		D-Ribose 5-triphosphate	D-ribose 5-(tetrahydrogen triphosphate)		chebi:18159		cas	62746-84-3;	;beilstein	1717685;	;kegg	C02884;	;formula	
chebi:105498				N2-(2-furanylmethyl)-6-(3-methyl-1-piperidinyl)-5-nitropyrimidine-2,4-diamine		BMOMGGXGNNCQLN-UHFFFAOYSA-N	C15H20N6O3	InChI=1S/C15H20N6O3/c1-10-4-2-6-20(9-10)14-12(21(22)23)13(16)18-15(19-14)17-8-11-5-3-7-24-11/h3,5,7,10H,2,4,6,8-9H2,1H3,(H3,16,17,18,19)	CC1CCCN(C1)C2=C(C(=NC(=N2)NCC3=CC=CO3)N)[N+](=O)[O-]	332.358				lincs	LSM-16861;	;formula	C15H20N6O3
chebi:122239				N-cyclohexyl-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]acetamide		C1CCC(CC1)NC(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	397.510	InChI=1S/C20H35N3O5/c24-14-18-17(22-20(26)13-23-8-10-27-11-9-23)7-6-16(28-18)12-19(25)21-15-4-2-1-3-5-15/h15-18,24H,1-14H2,(H,21,25)(H,22,26)/t16-,17-,18+/m0/s1	NIFMHKNMYGHVIX-OKZBNKHCSA-N	C20H35N3O5		chebi:22475		lincs	LSM-33682;	;formula	C20H35N3O5
chebi:16394		chebi:7313		N-methylanthranilic acid		151.16260	N-Methyl-2-aminobenzoic acid	N-Methylanthranilic acid	o-(Methylamino)benzoic acid	C8H9NO2	InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)	2-(Methylamino)benzoic acid	N-Methyl-o-aminobenzoic acid	CNc1ccccc1C(O)=O	2-(methylamino)benzoic acid	WVMBPWMAQDVZCM-UHFFFAOYSA-N		chebi:33856		beilstein	2208135;	;lincs	LSM-20003;	;kegg	C03005;	;hmdb	HMDB32609;	;formula	C8H9NO2;	;cas	119-68-6;	;pmid	17404992	14267380	17404973;	;reaxys	2208135
chebi:67467				14,15-dihydroajugapitin		XMVULWKEVGKECE-DBNYLVSFSA-N	(1R,2S,3R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-3-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylbutanoate	C29H44O10	CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]11CO1	552.65370	InChI=1S/C29H44O10/c1-7-15(2)25(33)39-24-20(32)12-21-27(6,22-11-19-8-9-34-26(19)38-22)16(3)10-23(37-18(5)31)28(21,13-35-17(4)30)29(24)14-36-29/h15-16,19-24,26,32H,7-14H2,1-6H3/t15?,16-,19-,20-,21-,22+,23+,24+,26+,27+,28+,29-/m1/s1		chebi:133131	chebi:47622		pmid	21539300;	;formula	C29H44O10;	;reaxys	6759279
chebi:65071				2'-deamino-2'-hydroxyparomamine(2+)		2'-deamino-2'-hydroxyparomaminium dication	2'-deamino-2'-hydroxyparomamine	InChI=1S/C12H24N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1	2'-deamino-2'-hydroxyparomaminium(2+)	[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	C12H26N2O8	KXYGCYIEINSYLN-JCLMPDJQSA-P	(1R,3S,4R,5R,6S)-4-(alpha-D-glucopyranosyloxy)-5,6-dihydroxycyclohexane-1,3-diaminium	326.34340				formula	C12H26N2O8
chebi:37998				glycolithocholic acid		[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2	Glycolithocholic acid	C26H43NO4	InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1	XBSQTYHEGZTYJE-OETIFKLTSA-N	N-((3-alpha,5-beta)-3-Hydroxy-24-oxocholan-24-yl)glycine	Lithocholylglycine	Glycolithocholate	Lithocholic acid glycine conjugate	N-(3alpha-hydroxy-5beta-cholan-24-oyl)glycine	433.62390		chebi:16180		beilstein	3174407;	;cas	474-74-8;	;kegg	C15557;	;formula	C26H43NO4
chebi:89057				DG(20:1(11Z)/20:3(8Z,11Z,14Z)/0:0)		DG(20:1/20:3)	DAG(20:1n9/20:3n6)	GUCWFGHNWKOBJT-VSVXWRETSA-N	1-Eicosenoyl-2-homo-g-linolenoyl-sn-glycerol	Diacylglycerol	Diglyceride	(2S)-1-hydroxy-3-[(11Z)-icos-11-enoyloxy]propan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	C43H76O5	DG(20:1w9/20:3w6)	DAG(40:4)	Diacylglycerol(20:1n9/20:3n6)	673.062	Diacylglycerol(20:1w9/20:3w6)	Diacylglycerol(40:4)	1-Eicosenoyl-2-homo-gamma-linolenoyl-sn-glycerol	InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,24,26,41,44H,3-11,13,15-16,21-23,25,27-40H2,1-2H3/b14-12-,19-17-,20-18-,26-24-/t41-/m0/s1	DG(40:4)	DAG(20:1/20:3)	Diacylglycerol(20:1/20:3)	O(C[C@](CO)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])C(CCCCCCCCC/C=C\\CCCCCCCC)=O	DAG(20:1w9/20:3w6)	DG(20:1n9/20:3n6)		chebi:18035		hmdb	HMDB07401;	;pmid	20671299;	;formula	C43H76O5
chebi:39086				linkable Ro 320-1195 analogue		370.37772	C19H19FN4O3	linkable Ro-320-1195 analogue	[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl][3-(3-amino-2-hydroxypropoxy)phenyl]methanone	NCC(O)COc1cccc(c1)C(=O)c1cnn(-c2ccc(F)cc2)c1N	IWTHDTIMGKIRDQ-UHFFFAOYSA-N	InChI=1S/C19H19FN4O3/c20-13-4-6-14(7-5-13)24-19(22)17(10-23-24)18(26)12-2-1-3-16(8-12)27-11-15(25)9-21/h1-8,10,15,25H,9,11,21-22H2				formula	C19H19FN4O3
chebi:94880				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		InChI=1S/C29H34N4O4/c1-20-16-33(21(2)19-34)29(36)24-10-7-11-25(31-28(35)23-12-14-30-15-13-23)27(24)37-26(20)18-32(3)17-22-8-5-4-6-9-22/h4-15,20-21,26,34H,16-19H2,1-3H3,(H,31,35)/t20-,21+,26-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO	GQBJBCNAEKUCKM-YZIHRLCOSA-N	502.606	C29H34N4O4		chebi:25529		lincs	LSM-6099;	;formula	C29H34N4O4
chebi:82986				3-carboxy-4-methyl-5-propyl-2-furanpropanoate		239.24500	3-(3-carboxy-4-methyl-5-propylfuran-2-yl)propanoate	CCCc1oc(CCC([O-])=O)c(C(O)=O)c1C	C12H15O5	WMCQWXZMVIETAO-UHFFFAOYSA-M	InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)/p-1		chebi:35695		formula	C12H15O5
chebi:105238				2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)thio]-N-(3-ethoxyphenyl)acetamide		InChI=1S/C21H23N3O2S/c1-3-26-16-8-6-7-15(11-16)24-20(25)13-27-21-19(12-22)18-10-5-4-9-17(18)14(2)23-21/h6-8,11H,3-5,9-10,13H2,1-2H3,(H,24,25)	C21H23N3O2S	CCOC1=CC=CC(=C1)NC(=O)CSC2=NC(=C3CCCCC3=C2C#N)C	381.493	LPEJECVDLDVRQG-UHFFFAOYSA-N		chebi:13248		lincs	LSM-16601;	;formula	C21H23N3O2S
chebi:61921				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)		alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl dihydrogen diphosphate	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol	C90H154N2O62P2(C5H8)n	D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->2)-D-Man-alpha-(1->6)]-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol		chebi:15926		pmid	15987956	19929855	15044395;	;formula	C90H154N2O62P2(C5H8)n
chebi:107692				4-[(6-methoxy-2-naphthalenyl)sulfonyl]morpholine		307.366	JHJANECTTGXRKJ-UHFFFAOYSA-N	InChI=1S/C15H17NO4S/c1-19-14-4-2-13-11-15(5-3-12(13)10-14)21(17,18)16-6-8-20-9-7-16/h2-5,10-11H,6-9H2,1H3	COC1=CC2=C(C=C1)C=C(C=C2)S(=O)(=O)N3CCOCC3	C15H17NO4S				lincs	LSM-19071;	;formula	C15H17NO4S
chebi:122593				N-[(4S,7R,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		InChI=1S/C26H39N3O5/c1-6-7-24(30)27-20-10-11-22-21(13-20)26(32)28(4)15-23(33-5)17(2)14-29(18(3)16-34-22)25(31)12-19-8-9-19/h10-11,13,17-19,23H,6-9,12,14-16H2,1-5H3,(H,27,30)/t17-,18+,23+/m1/s1	MQBPYFVBIBWVKN-STSQHVNTSA-N	C26H39N3O5	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C	473.606		chebi:24995		lincs	LSM-34036;	;formula	C26H39N3O5
chebi:50473				phenanthrenamine		C14H11N	phenanthrenamine		chebi:50471		formula	C14H11N
chebi:64875				1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)		1-palmitoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O	1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol	1-palmitoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)	C26H47O13PR		chebi:57880		formula	C26H47O13PR
chebi:120691				LSM-32133		CN(C)CCN1C(C(C(=O)C1=O)C(=O)C2=CC3=C(C=C2)OCCO3)C4=CC(=CC=C4)OC	XCGKOMSXPSDERT-UHFFFAOYSA-N	InChI=1S/C24H26N2O6/c1-25(2)9-10-26-21(15-5-4-6-17(13-15)30-3)20(23(28)24(26)29)22(27)16-7-8-18-19(14-16)32-12-11-31-18/h4-8,13-14,20-21H,9-12H2,1-3H3	C24H26N2O6	438.474				lincs	LSM-32133;	;formula	C24H26N2O6
chebi:116728				2-(2-bromophenyl)-3-[3-(4-morpholinyl)propyl]-1,2-dihydroquinazolin-4-one		C1COCCN1CCCN2C(NC3=CC=CC=C3C2=O)C4=CC=CC=C4Br	430.338	InChI=1S/C21H24BrN3O2/c22-18-8-3-1-6-16(18)20-23-19-9-4-2-7-17(19)21(26)25(20)11-5-10-24-12-14-27-15-13-24/h1-4,6-9,20,23H,5,10-15H2	C21H24BrN3O2	XKZUXXSJJHVVCD-UHFFFAOYSA-N				lincs	LSM-28181;	;formula	C21H24BrN3O2
chebi:99797				3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-N-[(2S,3S)-3-methoxy-2-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]butyl]benzenesulfonamide		FYUSSFRUYFLLAK-SFYKDHMMSA-N	CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@H]([C@@H](C)CN([C@@H](C)CO)S(=O)(=O)C2=CC(=CC=C2)Cl)OC	533.104	C23H33ClN2O6S2	InChI=1S/C23H33ClN2O6S2/c1-17-9-11-21(12-10-17)33(28,29)25(4)15-23(32-5)18(2)14-26(19(3)16-27)34(30,31)22-8-6-7-20(24)13-22/h6-13,18-19,23,27H,14-16H2,1-5H3/t18-,19-,23+/m0/s1		chebi:35358		lincs	LSM-11176;	;formula	C23H33ClN2O6S2
chebi:121406				N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxin-6-carboxamide		PHMLBQFRUYRQSN-UHFFFAOYSA-N	InChI=1S/C17H13ClN2O5/c18-12-7-16-15(24-9-25-16)6-11(12)8-19-20-17(21)10-1-2-13-14(5-10)23-4-3-22-13/h1-2,5-8H,3-4,9H2,(H,20,21)	360.749	C17H13ClN2O5	C1COC2=C(O1)C=CC(=C2)C(=O)NN=CC3=CC4=C(C=C3Cl)OCO4				lincs	LSM-32849;	;formula	C17H13ClN2O5
chebi:1391				3,4-methylenedioxymethamphetamine		N-Methyl-3,4-methylenedioxyamphetamine	SHXWCVYOXRDMCX-UHFFFAOYSA-N	193.24234	1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine	C11H15NO2	3,4-Methylenedioxymethamphetamine	ecstasy	InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3	CNC(C)Cc1ccc2OCOc2c1	DL-(3,4-Methylenedioxy)methamphetamine	N,alpha-dimethyl-1,3-benzodioxole-5-ethanamine	MDMA	(RS)-3,4-(methylenedioxy)methamphetamine	1-(1,3-Benzodioxol-5-yl)-N-methyl-2-propanamine				wikipedia	MDMA;	;kegg	C07577;	;hmdb	HMDB41931;	;formula	C11H15NO2;	;cas	42542-10-9;	;drugbank	DB01454;	;pmid	18570171	15062945;	;reaxys	158675
chebi:112257				3-[(4-methoxyphenyl)hydrazo]-2-nitroso-N-phenyl-2-butenamide		SAQGMFGWIYSNHX-UHFFFAOYSA-N	InChI=1S/C17H18N4O3/c1-12(19-20-14-8-10-15(24-2)11-9-14)16(21-23)17(22)18-13-6-4-3-5-7-13/h3-11,19-20H,1-2H3,(H,18,22)	CC(=C(C(=O)NC1=CC=CC=C1)N=O)NNC2=CC=C(C=C2)OC	326.350	C17H18N4O3		chebi:22475		lincs	LSM-23669;	;formula	C17H18N4O3
chebi:95187				(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O	C16H17N3O5S	BOEGTKLJZSQCCD-HUFXEGEASA-N	InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10?,11-,15-/m1/s1	363.390		chebi:23066		lincs	LSM-6468;	;formula	C16H17N3O5S
chebi:65048		chebi:65062		cyclo(tyrosyl-tyrosyl)		3,6-di(4-hydroxybenzyl)-2,5-dioxopiperazine	InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)	326.34650	cyclo(tyr-tyr)	cyclo(tyrosyl-tyrosyl)	3,6-bis[(4-hydroxyphenyl)methyl]-2,5-piperazinedione	C18H18N2O4	3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione	cyclodityrosine	NGPCLOGFGKJCBP-UHFFFAOYSA-N	Oc1ccc(CC2NC(=O)C(Cc3ccc(O)cc3)NC2=O)cc1		chebi:65061		cas	5625-40-1;	;pmid	21325056	19430487;	;formula	326.34650	C18H18N2O4;	;reaxys	94440
chebi:109934				1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(5-pyrimidinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		456.539	C23H32N6O4	InChI=1S/C23H32N6O4/c1-14(2)27-23(32)28(5)11-20-15(3)10-29(16(4)12-30)22(31)19-6-17(9-26-21(19)33-20)18-7-24-13-25-8-18/h6-9,13-16,20,30H,10-12H2,1-5H3,(H,27,32)/t15-,16+,20-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CN=C3)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	LAMQXQQGALMYJX-YRNRMSPPSA-N		chebi:35618		lincs	LSM-21361;	;formula	C23H32N6O4
chebi:117330				2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		InChI=1S/C19H26N2O6/c1-21(2)18(24)8-12-7-14-13-6-11(20-17(23)10-25-3)4-5-15(13)27-19(14)16(9-22)26-12/h4-6,12,14,16,19,22H,7-10H2,1-3H3,(H,20,23)/t12-,14+,16-,19-/m0/s1	C19H26N2O6	CN(C)C(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)COC	378.420	YUNRHRZDARIPJN-YIYSPXCVSA-N				lincs	LSM-28779;	;formula	C19H26N2O6
chebi:5061				Finaconitine		630.727	C33H46N2O10	Finaconitine	InChI=1S/C33H46N2O10/c1-6-35-16-28(17-45-26(37)19-9-7-8-10-21(19)34-18(2)36)12-11-24(43-4)32-23(28)15-29(38,27(32)35)30(39)14-22(42-3)20-13-31(32,40)33(30,41)25(20)44-5/h7-10,20,22-25,27,38-41H,6,11-17H2,1-5H3,(H,34,36)/t20-,22+,23-,24+,25+,27?,28+,29-,30+,31-,32+,33+/m1/s1	CCN1C[C@]2(COC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@@]34[C@@H]2C[C@@](O)(C13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@]1(O)[C@H]2OC	IUJWSEFNAUXHTB-PEOOALOTSA-N				cas	81161-27-5;	;kegg	C08684;	;knapsack	C00001640;	;formula	C33H46N2O10
chebi:74404				N-(octanoyl)-L-homoserine		InChI=1S/C12H23NO4/c1-2-3-4-5-6-7-11(15)13-10(8-9-14)12(16)17/h10,14H,2-9H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1	245.31530	C12H23NO4	DFDLFCATYPBJHB-JTQLQIEISA-N	N-(octanoyl)-L-homoserine	CCCCCCCC(=O)N[C@@H](CCO)C(O)=O		chebi:55412		chemspider	24775577;	;reaxys	19191739;	;formula	C12H23NO4
chebi:71266				pyrazine-2-carboxylate		123.08950	pyrazine-2-carboxylate	[O-]C(=O)c1cnccn1	InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)/p-1	pyrazinoate	NIPZZXUFJPQHNH-UHFFFAOYSA-M	C5H3N2O2	2-pyrazinecarboxylate		chebi:35757		pmid	20217461;	;metacyc	PYRAZINOIC-ACID;	;formula	C5H3N2O2;	;reaxys	8442654
chebi:128389				1-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(2-thiazolylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-butanone		440.560	InChI=1S/C23H28N4O3S/c1-3-4-20(29)27-14-23(12-26(13-23)10-19-24-7-8-31-19)21-16-6-5-15(30-2)9-17(16)25-22(21)18(27)11-28/h5-9,18,25,28H,3-4,10-14H2,1-2H3/t18-/m1/s1	C23H28N4O3S	RHAHIDRIPBSPCL-GOSISDBHSA-N	CCCC(=O)N1CC2(CN(C2)CC3=NC=CS3)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC				lincs	LSM-39944;	;formula	C23H28N4O3S
chebi:98227				2-[(1S,3R,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide		CCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCCC4	C24H35N3O5	445.553	InChI=1S/C24H35N3O5/c1-2-10-25-22(29)13-17-12-19-18-11-16(27-24(30)26-15-6-4-3-5-7-15)8-9-20(18)32-23(19)21(14-28)31-17/h8-9,11,15,17,19,21,23,28H,2-7,10,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,19+,21+,23-/m1/s1	ALHQUDNRSCILRO-QXPQREGVSA-N				lincs	LSM-9606;	;formula	C24H35N3O5
chebi:101185				2-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		491.602	VZMYSNMKMPUTCO-YVHKJVDXSA-N	InChI=1S/C24H33N3O6S/c1-16-13-25-17(2)15-33-20-11-10-18(12-19(20)24(28)27(3)14-22(16)32-5)26-34(29,30)23-9-7-6-8-21(23)31-4/h6-12,16-17,22,25-26H,13-15H2,1-5H3/t16-,17-,22+/m1/s1	C24H33N3O6S	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-12554;	;formula	C24H33N3O6S
chebi:90306				alpha-aminoorcein		C21H18N2O4	NNZHGEUZKBYASA-UHFFFAOYSA-N	7-amino-8-(2,4-dihydroxy-6-methylphenyl)-1,9-dimethyl-3H-phenoxazin-3-one	C=12C=C(C(=C(C1N=C3C(O2)=CC(C=C3C)=O)C)C=4C(=CC(=CC4C)O)O)N	InChI=1S/C21H18N2O4/c1-9-4-12(24)6-15(26)18(9)19-11(3)21-17(8-14(19)22)27-16-7-13(25)5-10(2)20(16)23-21/h4-8,24,26H,22H2,1-3H3	362.379		chebi:3992		cas	642-61-5;	;reaxys	358067;	;formula	C21H18N2O4
chebi:93651				[1-[4-(4-bromophenyl)-2-thiazolyl]-4-piperidinyl]-(1-piperazinyl)methanone		C1CN(CCC1C(=O)N2CCNCC2)C3=NC(=CS3)C4=CC=C(C=C4)Br	QKLJLRGZFIWPLI-UHFFFAOYSA-N	435.382	C19H23BrN4OS	InChI=1S/C19H23BrN4OS/c20-16-3-1-14(2-4-16)17-13-26-19(22-17)24-9-5-15(6-10-24)18(25)23-11-7-21-8-12-23/h1-4,13,15,21H,5-12H2		chebi:48592		lincs	LSM-4121;	;formula	C19H23BrN4OS
chebi:30762		chebi:26595	chebi:15061		salicylate		Salicylate	2-hydroxybenzoate	sal	InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1	salicylate	o-hydroxybenzoate	Oc1ccccc1C([O-])=O	C7H5O3	2-hydroxybenzoic acid ion(1-)	YGSDEFSMJLZEOE-UHFFFAOYSA-M	137.11280		chebi:25388		beilstein	3605209;	;kegg	C00805;	;formula	C7H5O3;	;gmelin	3417;	;um-bbd_compid	c0043;	;cas	63-36-5;	;pmid	16934829	16669002;	;reaxys	3605209
chebi:84918				26-methylheptacosan-1-ol		InChI=1S/C28H58O/c1-28(2)26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29/h28-29H,3-27H2,1-2H3	C28H58O	CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCO	410.75950	ZVVIVHWMFKRBSY-UHFFFAOYSA-N	26-methylheptacosan-1-ol		chebi:77396		reaxys	1786861;	;formula	C28H58O
chebi:62984				zinc acetate		Acetic acid, zinc salt (2:1)	[Zn++].CC([O-])=O.CC([O-])=O	Zinc(II) acetate	183.49700	InChI=1S/2C2H4O2.Zn/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2	Zn(OAc)2	Zinc di(acetate)	Zinc acetate anhydrous	DJWUNCQRNNEAKC-UHFFFAOYSA-L	C4H6O4Zn	Dicarbomethoxyzinc	Acetic acid, zinc(II) salt	zinc diacetate	acetic acid, zinc salt	Zn(II)Ac2				cas	557-34-6;	;reaxys	3563830;	;formula	C4H6O4Zn;	;pmid	21109379	20634118	21381680
chebi:67844				Marinoquinoline F		C20H13N3O	1H-Indol-3-yl(3H-pyrrolo[2,3-c]quinolin-4-yl)methanone	O=C(c1c[nH]c2ccccc12)c1nc2ccccc2c2cc[nH]c12	LLIFNBFVMVAQMZ-UHFFFAOYSA-N	311.33670	InChI=1S/C20H13N3O/c24-20(15-11-22-16-7-3-1-6-13(15)16)19-18-14(9-10-21-18)12-5-2-4-8-17(12)23-19/h1-11,21-22H				pmid	21456549;	;formula	C20H13N3O
chebi:108619				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1-methyl-4-imidazolesulfonamide		C28H34F3N5O5S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	DXKOHZBEBBERNQ-KHCICDEESA-N	InChI=1S/C28H34F3N5O5S/c1-18-12-36(19(2)16-37)27(38)22-6-5-7-23(33-42(39,40)25-15-35(4)17-32-25)26(22)41-24(18)14-34(3)13-20-8-10-21(11-9-20)28(29,30)31/h5-11,15,17-19,24,33,37H,12-14,16H2,1-4H3/t18-,19-,24-/m1/s1	609.662		chebi:35358		lincs	LSM-20019;	;formula	C28H34F3N5O5S
chebi:131288				6-benzoyl-2-phenyl-5-(trifluoromethyl)-3-pyridazinone		WQTJIKOELXSWGM-UHFFFAOYSA-N	C18H11F3N2O2	344.288	InChI=1S/C18H11F3N2O2/c19-18(20,21)14-11-15(24)23(13-9-5-2-6-10-13)22-16(14)17(25)12-7-3-1-4-8-12/h1-11H	C1=CC=C(C=C1)C(=O)C2=NN(C(=O)C=C2C(F)(F)F)C3=CC=CC=C3		chebi:76224		lincs	LSM-28298;	;formula	C18H11F3N2O2
chebi:107791				2-[5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenyl-4-pyrazolyl]methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]acetic acid		InChI=1S/C25H23N3O4S2/c1-16(2)15-32-20-10-8-17(9-11-20)23-18(13-28(26-23)19-6-4-3-5-7-19)12-21-24(31)27(14-22(29)30)25(33)34-21/h3-13,16H,14-15H2,1-2H3,(H,29,30)	C25H23N3O4S2	CC(C)COC1=CC=C(C=C1)C2=NN(C=C2C=C3C(=O)N(C(=S)S3)CC(=O)O)C4=CC=CC=C4	SALDPLRWBABLIU-UHFFFAOYSA-N	493.601				lincs	LSM-19168;	;formula	C25H23N3O4S2
chebi:46321				3-[(2S)-3-(4-beta-alanylpiperazin-1-yl)-3-oxo-2-\{[(2,4,6-triisopropylphenyl)sulfonyl]amino\}propyl]benzenecarboximidamide		[H]\\N=C(/N([H])[H])c1c([H])c([H])c([H])c(c1[H])C([H])([H])[C@]([H])(N([H])S(=O)(=O)c1c(c([H])c(c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N1C([H])([H])C([H])([H])N(C(=O)C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1([H])[H]	612.82756	WATXEHGLYJKXOF-NDEPHWFRSA-N	InChI=1S/C32H48N6O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)43(41,42)36-28(17-23-8-7-9-24(16-23)31(34)35)32(40)38-14-12-37(13-15-38)29(39)10-11-33/h7-9,16,18-22,28,36H,10-15,17,33H2,1-6H3,(H3,34,35)/t28-/m0/s1	C32H48N6O4S	3-[(2S)-3-(4-beta-alanylpiperazin-1-yl)-3-oxo-2-({[2,4,6-tris(1-methylethyl)phenyl]sulfonyl}amino)propyl]benzenecarboximidamide	[2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLALANINYL]]-N'-BETA-ALANINYL-PIPERAZINE		chebi:35358		pdbechem	UKP;	;formula	C32H48N6O4S
chebi:103361				N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C30H45N3O7S	InChI=1S/C30H45N3O7S/c1-21-18-33(22(2)20-34)30(35)27-17-24(31-41(36,37)26-13-11-25(38-6)12-14-26)10-15-28(27)40-23(3)9-7-8-16-39-29(21)19-32(4)5/h10-15,17,21-23,29,31,34H,7-9,16,18-20H2,1-6H3/t21-,22+,23-,29+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C	IVNRRFOIDKKMKL-MBWUYLOXSA-N	591.761		chebi:24995		lincs	LSM-14705;	;formula	C30H45N3O7S
chebi:18200		chebi:6057	chebi:14480	chebi:24924		isoscoparin		COc1cc(ccc1O)-c1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1	C-Glucosyl-6 chrysoeriol	Isoscoparin	InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1	Chrysoeriol 6-C-glucoside	C22H22O11	KOMUHHCFAXYRPO-DGHBBABESA-N	(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol	462.40348		chebi:25401		kegg	C10096	C05990;	;cba	464459;	;formula	C22H22O11;	;lipid_maps_instance	LMPK12110738;	;cas	20013-23-4;	;reaxys	1444632;	;metacyc	ISOSCOPARIN;	;knapsack	C00001058;	;pmid	22529049	17655145	18215689
chebi:153				(-)-neoisodihydrocarveol		KRCZYMFUWVJCLI-UTLUCORTSA-N	(1R,2S,4S)-neoisodihydrocarveol	C[C@@H]1CC[C@@H](C[C@@H]1O)C(C)=C	(1R,2S,4S)-p-menth-8-en-2-ol	154.24932	C10H18O	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1	(1S,2R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol	(1R,2S,4S)- Neoiso-dihydrocarveol	(1S,2R,5S)-5-isopropenyl-2-methylcyclohexanol		chebi:50215		beilstein	3195555;	;kegg	C11410;	;reaxys	3195555;	;formula	C10H18O;	;metacyc	CPD-10033
chebi:8097				Phenylethylmalonamide		JFZHPFOXAAIUMB-UHFFFAOYSA-N	C11H14N2O2	CCC(C(N)=O)(C(N)=O)c1ccccc1	Phenylethylmalonamide	206.241	PEMA	InChI=1S/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15)	2-Phenyl-2-ethylmalondiamide				cas	7206-76-0;	;kegg	C07499;	;formula	C11H14N2O2
chebi:122705				4-methoxy-N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		NCKJLHVNZDVZFX-HOOSLVGPSA-N	C26H35N3O5	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-12-9-20(13-22(23)26(31)29(4)15-24(17)33-6)27-25(30)19-7-10-21(32-5)11-8-19/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18+,24+/m0/s1	469.574		chebi:24995		lincs	LSM-34148;	;formula	C26H35N3O5
chebi:64816				doxorubicin(1+)		InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22+,27-/m0/s1	doxorubicin cation	doxorubicin	COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO	544.52720	AOJJSUZBOXZQNB-TZSSRYMLSA-O	(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-azaniumyl-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside	C27H30NO11				reaxys	5898339;	;formula	C27H30NO11
chebi:51677				5-methyl-2,3-dihydrofuran		CC1=CCCO1	4,5-Dihydrosylvan	C5H8O	2,3-Dihydro-5-methylfuran	InChI=1S/C5H8O/c1-5-3-2-4-6-5/h3H,2,4H2,1H3	5-methyl-2,3-dihydrofuran	84.11642	BGCWDXXJMUHZHE-UHFFFAOYSA-N	2-Methyl-4,5-dihydrofuran	4,5-Dihydro-2-methylfuran				beilstein	103487;	;cas	1487-15-6;	;formula	C5H8O
chebi:125664				3-(2-aminoethyl)-1-benzothiophen-5-ol		C1=CC2=C(C=C1O)C(=CS2)CCN	193.267	InChI=1S/C10H11NOS/c11-4-3-7-6-13-10-2-1-8(12)5-9(7)10/h1-2,5-6,12H,3-4,11H2	C10H11NOS	ONTWCYDBNXHETF-UHFFFAOYSA-N				lincs	LSM-37228;	;formula	C10H11NOS
chebi:6822				Methazolamide		Methazolamide	236.274	C5H8N4O3S2	InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4+	CC(=O)\\N=c1\\sc(nn1C)S(N)(=O)=O	FLOSMHQXBMRNHR-QPJJXVBHSA-N		chebi:35358		cas	554-57-4;	;kegg	D00655	C07764;	;formula	C5H8N4O3S2
chebi:126499				N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C35H46N4O5	602.765	InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h5-7,11-18,20,25-27,33,40H,8-10,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27+,33-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4	OANCONKVZGQSHB-HYHRRZRMSA-N		chebi:24995		lincs	LSM-38063;	;formula	C35H46N4O5
chebi:10446				beta-Substituted alpha-L-amino acid		beta-Substituted alpha-L-amino acid	N[C@@H](C([*])[*])C(O)=O	C3H5NO2R2	87.077				kegg	C04313;	;formula	C3H5NO2R2
chebi:64330				wybutoxosine		osyw	WCNMEQDMUYVWMJ-JPZHCBQBSA-N	wybutoxosin	COC(=O)N[C@@H](C(Cc1c(C)nc2n(C)c3n(cnc3c(=O)n12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)OO)C(=O)OC	7-{(3S)-2-hydroperoxy-4-methoxy-3-[(methoxycarbonyl)amino]-4-oxobutyl}-4,6-dimethyl-3-(beta-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one	C21H28N6O11	Peroxy Y nucleoside	InChI=1S/C21H28N6O11/c1-8-9(5-10(38-34)12(19(32)35-3)24-21(33)36-4)27-17(31)13-16(25(2)20(27)23-8)26(7-22-13)18-15(30)14(29)11(6-28)37-18/h7,10-12,14-15,18,28-30,34H,5-6H2,1-4H3,(H,24,33)/t10?,11-,12+,14-,15-,18-/m1/s1	540.48060		chebi:23003	chebi:25248		cas	78355-49-4;	;formula	C21H28N6O11
chebi:88145				2''-O-succinyl-ADP-D-ribose		AKEYIRFGFICPER-DBTCLECXSA-N	659.389	InChI=1S/C19H27N5O17P2/c20-16-11-17(22-5-21-16)24(6-23-11)18-14(30)12(28)7(38-18)3-36-42(32,33)41-43(34,35)37-4-8-13(29)15(19(31)39-8)40-10(27)2-1-9(25)26/h5-8,12-15,18-19,28-31H,1-4H2,(H,25,26)(H,32,33)(H,34,35)(H2,20,21,22)/t7-,8-,12-,13-,14-,15-,18-,19?/m1/s1	adenosine 5'-{3-[2-O-(3-carboxypropanoyl)-D-ribofuranos-5-O-yl] dihydrogen diphosphate}	2''-O-succinyl-ADP-ribose	C19H27N5O17P2	O1C(O)[C@H](OC(CCC(=O)O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)O)(=O)O				reaxys	21769012;	;formula	C19H27N5O17P2
chebi:86510				N-[(2S,3S,4R)-1-(alpha-D-galactosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanethioamide		InChI=1S/C50H99NO8S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(60)51-42(41-58-50-49(57)48(56)47(55)44(40-52)59-50)46(54)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-57H,3-41H2,1-2H3,(H,51,60)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1	MSKBSPRYFRAUPB-BYSUZVQFSA-N	874.38800	N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanethioamide	C50H99NO8S	DB06-1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC				pdbechem	4LX;	;pmid	26078271;	;formula	C50H99NO8S;	;reaxys	21391481
chebi:75397				N-acetyl-beta-D-galactosaminyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannose		beta-D-GalpNAc-(1->3)-beta-D-GlcpNAc-(1->4)-alpha-D-Manp	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@@H]1NC(C)=O	beta-D-GalNAc-(1->3)-beta-D-GlcNAc-(1->4)-alpha-D-Man	MXNHKOPLTPWKHU-KUHOBFLWSA-N	InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)13(30)8(3-25)37-21(11)40-19-12(24-7(2)29)22(38-9(4-26)14(19)31)39-18-10(5-27)36-20(35)17(34)16(18)33/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14-,15-,16-,17+,18-,19-,20+,21+,22+/m1/s1	586.54090	2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-alpha-D-mannopyranose	C22H38N2O16				formula	C22H38N2O16
chebi:17489		chebi:19827	chebi:41588	chebi:1325	chebi:11673		3',5'-cyclic AMP		adenosine 3',5'-(hydrogen phosphate)	C10H12N5O6P	Cyclic adenylic acid	Adenosine 3',5'-cyclic phosphate	Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O	329.20614	InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1	cAMP	3',5'-Cyclic AMP	adenosine 3',5'-cyclic monophosphate	Adenosine 3',5'-phosphate	IVOMOUWHDPKRLL-KQYNXXCUSA-N	ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE	Cyclic AMP		chebi:19834		wikipedia	Cyclic_AMP;	;pdbechem	CMP;	;kegg	C00575;	;formula	C10H12N5O6P;	;beilstein	52645;	;metacyc	CAMP;	;knapsack	C00001497;	;pmid	18372334	22770225	16295522;	;cas	60-92-4;	;hmdb	HMDB00058;	;drugbank	DB02527;	;reaxys	52645
chebi:133753				nigragillin		222.327	Nigragilline	C1N([C@@H](CN([C@H]1C)C)C)C(/C=C/C=C/C)=O	C13H22N2O	DVCNHRTYSUTLOS-OJRXFFSMSA-N	(2E,4E)-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]hexa-2,4-dien-1-one	InChI=1S/C13H22N2O/c1-5-6-7-8-13(16)15-10-11(2)14(4)9-12(15)3/h5-8,11-12H,9-10H2,1-4H3/b6-5+,8-7+/t11-,12+/m0/s1		chebi:51751		cas	24779-38-2;	;reaxys	23183184;	;formula	C13H22N2O;	;pmid	15803385	18486645	21176790	23190013	26669099	23605430
chebi:2688				Amurensine		BXWVSGUITWLTOD-CABCVRRESA-N	325.359	InChI=1S/C19H19NO4/c1-20-8-14-11-5-16(21)17(22-2)4-10(11)3-15(20)13-7-19-18(6-12(13)14)23-9-24-19/h4-7,14-15,21H,3,8-9H2,1-2H3/t14-,15+/m1/s1	COc1cc2C[C@@H]3N(C)C[C@H](c2cc1O)c1cc2OCOc2cc31	C19H19NO4	Amurensine				cas	10481-92-2;	;kegg	C09333;	;knapsack	C00001801;	;formula	C19H19NO4
chebi:2375				(-)-syringaresinol O,O'-bis(beta-D-glucoside)		742.71820	InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,33+,34+/m1/s1	C34H46O18	Acanthoside D	(-)-Syringaresinol di-beta-D-glucoside	(7beta,7'beta,8beta,8'beta)-4,4'-bis(beta-D-glucopyranosyloxy)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignan	[H][C@@]12CO[C@@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@]1([H])CO[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1	FFDULTAFAQRACT-NYYYOYJKSA-N		chebi:22798		cas	66791-77-3;	;kegg	C10543;	;reaxys	4839236;	;formula	C34H46O18;	;pmid	23453782	25241331	25335286
chebi:74600				(14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA		InChI=1S/C53H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,40-42,46-48,52,63-64H,4,7,10,13,16,19,22-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t42-,46-,47-,48+,52-/m1/s1	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C53H86N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C32:6(omega-3)-CoA	(14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-coenzyme A	all-cis-(omega-3)-dotriacontahexaenoyl-CoA	1218.27300	WFUHXHKCMNTWFI-RRVBCPTNSA-N		chebi:61910	chebi:51006		formula	C53H86N7O17P3S
chebi:17021		chebi:22005	chebi:13430	chebi:8745		S-substitued glutathione		N[C@@H](CCC(=O)N[C@@H](CS[*])C(=O)NCC(O)=O)C(O)=O	C10H16N3O6SR	R-S-Glutathione	R-S-glutathione				kegg	C02320;	;formula	C10H16N3O6SR
chebi:18047		chebi:4569	chebi:23752		dihydrolipoic acid		IZFHEQBZOYJLPK-UHFFFAOYSA-N	6,8-Dihydrothioctic acid	dihydro-alpha-lipoic acid	Dihydrolipoic acid	6,8-dimercapto-octanoic acid	dihydro-lipoic acid	OC(=O)CCCCC(S)CCS	208.34344	6,8-disulfanyloctanoic acid	DHLA	C8H16O2S2	6,8-bis-sulfanyloctanoic acid	6,8-dimercaptooctanoic acid	InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)	Dihydrothioctic acid		chebi:59913		wikipedia	Dihydrolipoic_acid;	;cas	462-20-4;	;kegg	C02147;	;hmdb	HMDB12210;	;formula	C8H16O2S2;	;gmelin	675796;	;beilstein	1722777;	;drugbank	DB03760;	;reaxys	1722777;	;pmid	12127266	18951944	17403519	1345759
chebi:127294				1-[(3R,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C32H49N5O6	599.763	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4CC4	InChI=1S/C32H49N5O6/c1-20-16-37(21(2)19-38)31(39)27-15-26(33-32(40)34-30-23(4)35-43-24(30)5)12-13-28(27)42-22(3)9-7-8-14-41-29(20)18-36(6)17-25-10-11-25/h12-13,15,20-22,25,29,38H,7-11,14,16-19H2,1-6H3,(H2,33,34,40)/t20-,21+,22+,29+/m0/s1	JVILTGOVTWEXFK-PVGLJACCSA-N		chebi:24995		lincs	LSM-38854;	;formula	C32H49N5O6
chebi:88692				5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide		(2S,3S,4S,5R,6S)-6-{2,6-dihydroxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	InChI=1S/C17H20O11/c18-8-4-6(3-7-1-2-10(20)26-7)5-9(19)14(8)27-17-13(23)11(21)12(22)15(28-17)16(24)25/h4-5,7,11-13,15,17-19,21-23H,1-3H2,(H,24,25)/t7?,11-,12-,13+,15-,17+/m0/s1	400.335	ATYNVCXMADLPJQ-YSVLGHOVSA-N	C=1(C=C(C=C(C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)O)CC3OC(CC3)=O)O	C17H20O11		chebi:24302		hmdb	HMDB59986;	;pmid	22827565;	;formula	C17H20O11
chebi:102439				N-[(4R,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		KBKSWHGSXCIXAL-DSNGTPCMSA-N	InChI=1S/C29H37N3O6/c1-18-13-32(14-20-5-6-20)19(2)16-36-24-10-8-22(12-23(24)29(34)31(3)15-27(18)35-4)30-28(33)21-7-9-25-26(11-21)38-17-37-25/h7-12,18-20,27H,5-6,13-17H2,1-4H3,(H,30,33)/t18-,19+,27+/m0/s1	523.622	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)CC5CC5	C29H37N3O6		chebi:24995		lincs	LSM-13790;	;formula	C29H37N3O6
chebi:100404				LSM-11779		InChI=1S/C33H41N3O4/c1-23-18-36(24(2)21-37)33(38)29-12-8-7-11-28(29)27-10-6-5-9-26(27)22-40-32(23)20-34(3)19-25-13-14-30-31(17-25)39-16-15-35(30)4/h5-14,17,23-24,32,37H,15-16,18-22H2,1-4H3/t23-,24-,32-/m0/s1	C33H41N3O4	543.698	LYDBHCHWWOEKQE-TWVHRYOLSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC5=C(C=C4)N(CCO5)C)[C@@H](C)CO				lincs	LSM-11779;	;formula	C33H41N3O4
chebi:51596				2',7'-dichlorofluorescein		C20H10Cl2O5	Fluorescein 27	401.19580	Oc1cc2Oc3cc(O)c(Cl)cc3C3(OC(=O)c4ccccc34)c2cc1Cl	InChI=1S/C20H10Cl2O5/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H	VFNKZQNIXUFLBC-UHFFFAOYSA-N	2',7'-dichloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one				cas	76-54-0;	;beilstein	58009;	;formula	C20H10Cl2O5
chebi:81761				etridiazole		InChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3	5-Aethoxy-3-trichlormethyl-1,2,4-thiadiazol	Planvate	OM 2424	Olin mathieson 2,424	Banrot	CCOc1nc(ns1)C(Cl)(Cl)Cl	Echlomezole	KQTVWCSONPJJPE-UHFFFAOYSA-N	5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole	Terrazole	C5H5Cl3N2OS	247.53000	Pansoil	Terracoat	5-ethoxy-3-trichloromethyl-1,2,4-thiadiazole		chebi:35618		cas	2593-15-9;	;kegg	C18460;	;formula	C5H5Cl3N2OS;	;pesticides	etridiazole;	;agr	IND21980085	IND91054641	IND93025710	IND20397439;	;pmid	1747060	19476968;	;reaxys	1074817
chebi:103756				LSM-15100		C18H28N2O4S	InChI=1S/C18H28N2O4S/c1-5-6-15-7-8-18-16(9-15)24-17(10-19-4)13(2)11-20(14(3)12-21)25(18,22)23/h5-9,13-14,17,19,21H,10-12H2,1-4H3/t13-,14+,17+/m0/s1	NUVSEORICCJOQH-JJRVBVJISA-N	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@H](O2)CNC)C)[C@H](C)CO	368.493				lincs	LSM-15100;	;formula	C18H28N2O4S
chebi:98992				N-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]propanamide		352.401	CCC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CC(=O)NCC2=CC=CC=C2F	C18H25FN2O4	BYMJCSXXYVSKMN-CWRNSKLLSA-N	InChI=1S/C18H25FN2O4/c1-2-17(23)21-15-8-7-13(25-16(15)11-22)9-18(24)20-10-12-5-3-4-6-14(12)19/h3-6,13,15-16,22H,2,7-11H2,1H3,(H,20,24)(H,21,23)/t13-,15-,16+/m0/s1				lincs	LSM-10371;	;formula	C18H25FN2O4
chebi:89145				PI(20:1(11Z)/18:1(9Z))		InChI=1S/C47H87O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h17-19,21,39,42-47,50-54H,3-16,20,22-38H2,1-2H3,(H,55,56)/b19-17-,21-18-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	PIno(20:1n9/18:1n9)	PIno(20:1w9/18:1w9)	PVFWIBBIGUXTRP-KIRWWLEESA-N	[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(20:1w9/18:1w9)	PI(20:1n9/18:1n9)	1-Eicosenoyl-2-oleoyl-sn-glycero-3-phosphoinositol	PI(38:2)	C47H87O13P	PIno(20:1/18:1)	Phosphatidylinositol(20:1n9/18:1n9)	Phosphatidylinositol(38:2)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])(O)=O	1-(11-Eicosenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(38:2)	PI(20:1/18:1)	891.161	Phosphatidylinositol(20:1/18:1)	Phosphatidylinositol(20:1w9/18:1w9)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09871;	;metacyc	Phosphatidylinositols;	;formula	C47H87O13P;	;pmid	20671299
chebi:120603				4-(2-fluorophenyl)-N-(2-methylbut-3-yn-2-yl)benzamide		C18H16FNO	KYEMOYLSRWFQBI-UHFFFAOYSA-N	CC(C)(C#C)NC(=O)C1=CC=C(C=C1)C2=CC=CC=C2F	281.325	InChI=1S/C18H16FNO/c1-4-18(2,3)20-17(21)14-11-9-13(10-12-14)15-7-5-6-8-16(15)19/h1,5-12H,2-3H3,(H,20,21)				lincs	LSM-32046;	;formula	C18H16FNO
chebi:4668				Divaricoside		Divaricoside	534.683	LEORFFVSVUWAEY-WJOPOJKJSA-N	InChI=1S/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-26(28)22(31)14-29(3)20(8-10-30(21,29)34)17-11-24(32)36-15-17/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3/t16-,18+,19-,20+,21+,22+,23-,25-,26+,27-,28-,29+,30-/m0/s1	C30H46O8	Sarmentogenin 3-O-alpha-L-oleandroside	CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3[C@H](O)C[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@@H](C)[C@@H]1O		chebi:38092		cas	508-84-9;	;kegg	C08863;	;knapsack	C00003619;	;formula	C30H46O8
chebi:123413				N-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-sulfanylidenemethyl]-2-furancarboxamide		InChI=1S/C12H7ClN4O2S2/c13-6-3-4-7-10(17-21-16-7)9(6)14-12(20)15-11(18)8-2-1-5-19-8/h1-5H,(H2,14,15,18,20)	338.795	C1=COC(=C1)C(=O)NC(=S)NC2=C(C=CC3=NSN=C32)Cl	OQXWYEIXTWDOGX-UHFFFAOYSA-N	C12H7ClN4O2S2				lincs	LSM-34855;	;formula	C12H7ClN4O2S2
chebi:58377				L-tyrosine methyl ester 4-sulfate(1-)		VBDFIILFQPTRLI-VIFPVBQESA-M	methyl O-sulfonato-L-tyrosinate	C10H12NO6S	274.27000	L-tyrosine methyl ester 4-sulfate	COC(=O)[C@@H](N)Cc1ccc(OS([O-])(=O)=O)cc1	InChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/p-1/t9-/m0/s1	L-tyrosine methyl ester 4-sulfate anion		chebi:58958		formula	C10H12NO6S
chebi:69223				3alpha-hydroxyolean-11,13(18)-dien-28-oic acid		CC1(C)CC[C@@]2(CC[C@]3(C)C(C=C[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)=C2C1)C(O)=O	(3alpha)-3-hydroxyoleana-11,13(18)-dien-28-oic acid	C30H46O3	InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8-9,21-23,31H,10-18H2,1-7H3,(H,32,33)/t21-,22+,23+,27-,28+,29+,30-/m0/s1	XMOMYSSKYVFTKO-LNVXMQETSA-N	454.68440		chebi:35868		pmid	21766884;	;formula	C30H46O3;	;reaxys	8739750
chebi:99675				(2R,3S,4S)-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]-2-azetidinecarbonitrile		C23H21FN2O2	376.424	CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@H]2C#N)C(=O)C3=CC(=CC=C3)F)CO	DGEMMPDKDCWCNC-BDTNDASRSA-N	InChI=1S/C23H21FN2O2/c1-15(2)6-7-16-8-10-17(11-9-16)22-20(13-25)26(21(22)14-27)23(28)18-4-3-5-19(24)12-18/h3-5,8-12,15,20-22,27H,14H2,1-2H3/t20-,21+,22-/m0/s1				lincs	LSM-11054;	;formula	C23H21FN2O2
chebi:52441				cefonicid(2-)		[H][C@]12SCC(CSc3nnnn3CS([O-])(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O	540.55000	6beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-({[1-(sulfonatomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)ceph-3-em-4-carboxylate	(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfonatomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	C18H16N6O8S3	InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/p-2/t11-,13-,16-/m1/s1	DYAIAHUQIPBDIP-AXAPSJFSSA-L		chebi:52440		beilstein	8372103;	;formula	C18H16N6O8S3
chebi:114380				1-[(1,3-benzothiazol-2-ylthio)methyl]-2-azepanone		C14H16N2OS2	C1CCC(=O)N(CC1)CSC2=NC3=CC=CC=C3S2	KRMYPFNABQFRFT-UHFFFAOYSA-N	InChI=1S/C14H16N2OS2/c17-13-8-2-1-5-9-16(13)10-18-14-15-11-6-3-4-7-12(11)19-14/h3-4,6-7H,1-2,5,8-10H2	292.422				lincs	LSM-25840;	;formula	C14H16N2OS2
chebi:36336				naphthalenesulfonic acid		naphthalenesulfonic acids		chebi:33555		formula	
chebi:9936				Vasicinone		SDIVYZXRQHWCKF-VIFPVBQESA-N	202.210	Vasicinone	InChI=1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2/t9-/m0/s1	O[C@H]1CCn2c1nc1ccccc1c2=O	C11H10N2O2				cas	486-64-6;	;kegg	C10744;	;knapsack	C00002202;	;formula	C11H10N2O2
chebi:598		chebi:19009		1-alkyl-2-acylglycerol		2-Acyl-1-alkyl-sn-glycerol	OCC(CO[*])OC([*])=O	1-alkyl-2-acylglycerols	118.08800	C4H6O4R2		chebi:24353	chebi:33308	chebi:64611		formula	118.08800	C4H6O4R2
chebi:90207				beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc		2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O)NC(C)=O)O)NC(C)=O)NC(C)=O)O	830.787	C32H54N4O21	GalNAcb1-4GlcNAcb1-3GalNAcb1-4GlcNAcb	KBQRWGDBOMGYNX-PKEPFUKASA-N	beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-GalNAc-(1->4)-beta-D-GlcNAc	GalNAcbeta1-4GlcNAcbeta1-3GalNAcbeta1-4GlcNAcbeta	InChI=1S/C32H54N4O21/c1-9(41)33-17-24(48)26(15(7-39)51-29(17)50)56-32-20(36-12(4)44)28(22(46)14(6-38)53-32)57-31-19(35-11(3)43)25(49)27(16(8-40)54-31)55-30-18(34-10(2)42)23(47)21(45)13(5-37)52-30/h13-32,37-40,45-50H,5-8H2,1-4H3,(H,33,41)(H,34,42)(H,35,43)(H,36,44)/t13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25-,26-,27-,28-,29-,30+,31+,32+/m1/s1	N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosamine				pmid	25568069;	;formula	C32H54N4O21
chebi:79881				9-Fluoro-11beta,16alpha-dihydroxypregn-4-ene-3,20-dione		C21H29FO4	InChI=1S/C21H29FO4/c1-11(23)18-16(25)9-15-14-5-4-12-8-13(24)6-7-20(12,3)21(14,22)17(26)10-19(15,18)2/h8,14-18,25-26H,4-7,9-10H2,1-3H3/t14-,15-,16+,17-,18-,19-,20-,21-/m0/s1	364.45100	UJCIAYKVFFBSLE-FJCZRMHDSA-N	CC(=O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C				kegg	C15380;	;formula	C21H29FO4
chebi:119009				2-fluoro-N-[(2R,3R,6S)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzamide		C1CCC(C1)(C2=CN(N=N2)CC[C@@H]3CC[C@H]([C@@H](O3)CO)NC(=O)C4=CC=CC=C4F)O	C22H29FN4O4	432.489	InChI=1S/C22H29FN4O4/c23-17-6-2-1-5-16(17)21(29)24-18-8-7-15(31-19(18)14-28)9-12-27-13-20(25-26-27)22(30)10-3-4-11-22/h1-2,5-6,13,15,18-19,28,30H,3-4,7-12,14H2,(H,24,29)/t15-,18+,19-/m0/s1	RDGNRWNQTDLRBG-IPELMVKDSA-N				lincs	LSM-30458;	;formula	C22H29FN4O4
chebi:64292				coniferyl ester		C11H11O4R	a coniferyl ester	COc1cc(\\C=C\\COC([*])=O)ccc1O	(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl ester		chebi:33308		metacyc	Coniferyl-Esters;	;formula	C11H11O4R
chebi:115550				2-chloro-N-[(2-hydroxy-5-methylanilino)-sulfanylidenemethyl]benzamide		C15H13ClN2O2S	CC1=CC(=C(C=C1)O)NC(=S)NC(=O)C2=CC=CC=C2Cl	320.796	InChI=1S/C15H13ClN2O2S/c1-9-6-7-13(19)12(8-9)17-15(21)18-14(20)10-4-2-3-5-11(10)16/h2-8,19H,1H3,(H2,17,18,20,21)	KECHDTKJESICOZ-UHFFFAOYSA-N				lincs	LSM-27007;	;formula	C15H13ClN2O2S
chebi:16431		chebi:14508		limonene 1,2-epoxide		limonene 1,2-epoxide	CCEFMUBVSUDRLG-UHFFFAOYSA-N	152.23344	CC(=C)C1CCC2(C)OC2C1	1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane	C10H16O	4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane	InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3	1,2-epoxylimonene	limonene 1,2-oxide	1,2-epoxy-p-menth-8-ene		chebi:32955		beilstein	111814;	;hmdb	HMDB35158;	;formula	C10H16O;	;cas	1195-92-2;	;reaxys	111814;	;pmid	21925621
chebi:64446				phosphatidylcholine 38:3		GPCho(38:3)	PC 38:3	[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O	PC(38:3)	C46H86NO8P		chebi:57643		pmid	19347970;	;formula	C46H86NO8P
chebi:116804				5-(1-naphthalenylamino)-3H-1,3,4-thiadiazole-2-thione		KVUKMOJONYGVNE-UHFFFAOYSA-N	C12H9N3S2	InChI=1S/C12H9N3S2/c16-12-15-14-11(17-12)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,13,14)(H,15,16)	259.353	C1=CC=C2C(=C1)C=CC=C2NC3=NNC(=S)S3				lincs	LSM-28256;	;formula	C12H9N3S2
chebi:80148				Anhydrorhodovibrin		COC(C)(C)C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCC=C(C)C	C41H58O	OCDSWQXGIQUZCF-AGVJHCIFSA-N	InChI=1S/C41H58O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-22,24-32H,14,23,33H2,1-11H3/b13-12+,24-15+,25-16+,29-17+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+	566.89860				kegg	C15877;	;knapsack	C00022852;	;formula	C41H58O
chebi:127834				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO	InChI=1S/C32H37F3N4O7S/c1-20-17-39(21(2)19-40)30(41)16-22-15-25(37-31(42)36-24-7-5-23(6-8-24)32(33,34)35)9-14-28(22)46-29(20)18-38(3)47(43,44)27-12-10-26(45-4)11-13-27/h5-15,20-21,29,40H,16-19H2,1-4H3,(H2,36,37,42)/t20-,21-,29-/m1/s1	678.721	C32H37F3N4O7S	AIWMNFKLTIXQRS-GVNDJSPXSA-N		chebi:35358		lincs	LSM-39390;	;formula	C32H37F3N4O7S
chebi:118361				2-[(2R,5R,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]-N-(2-pyridin-4-ylethyl)acetamide		C1C[C@H]([C@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	DSHMBJFFZMCEDJ-MISYRCLQSA-N	451.514	InChI=1S/C21H26FN3O5S/c22-16-1-4-18(5-2-16)31(28,29)25-19-6-3-17(30-20(19)14-26)13-21(27)24-12-9-15-7-10-23-11-8-15/h1-2,4-5,7-8,10-11,17,19-20,25-26H,3,6,9,12-14H2,(H,24,27)/t17-,19-,20-/m1/s1	C21H26FN3O5S				lincs	LSM-29810;	;formula	C21H26FN3O5S
chebi:65569				camellianoside		[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	GSTBDLJYXUQTFK-FODKTCEYSA-N	C32H38O20	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-xylopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-glucopyranoside	InChI=1S/C32H38O20/c1-9-19(38)28(51-30-24(43)20(39)15(37)7-46-30)26(45)31(48-9)47-8-17-21(40)23(42)25(44)32(50-17)52-29-22(41)18-14(36)5-11(33)6-16(18)49-27(29)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,28,30-40,42-45H,7-8H2,1H3/t9-,15+,17+,19-,20-,21+,23-,24+,25+,26+,28+,30-,31+,32-/m0/s1	quercetin 3-O-beta-xylopyranosyl-(1->3)-O-alpha-L-rhamnopyranosyl-(1->6)-O-beta-D-glucopyranoside	742.63210		chebi:22798		pmid	16926516;	;formula	C32H38O20;	;reaxys	11115000
chebi:122695				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C27H34N4O5/c1-17-14-31(26(33)20-9-11-28-12-10-20)18(2)16-36-23-13-21(29-25(32)19-5-6-19)7-8-22(23)27(34)30(3)15-24(17)35-4/h7-13,17-19,24H,5-6,14-16H2,1-4H3,(H,29,32)/t17-,18-,24+/m1/s1	YAZRVZYRDGQLIX-GGUMNFRJSA-N	C27H34N4O5	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=NC=C4	494.584		chebi:24995		lincs	LSM-34138;	;formula	C27H34N4O5
chebi:111489				1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		InChI=1S/C21H34N4O6S/c1-13(2)22-21(28)23-17-9-7-8-16-19(17)31-18(11-24(5)32(6,29)30)14(3)10-25(20(16)27)15(4)12-26/h7-9,13-15,18,26H,10-12H2,1-6H3,(H2,22,23,28)/t14-,15+,18-/m1/s1	JMXMRSKNTVHTGA-RVKKMQEKSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	470.585	C21H34N4O6S		chebi:35618		lincs	LSM-22945;	;formula	C21H34N4O6S
chebi:129135				(2S,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		C23H21FN2O2	376.424	C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)C4=CC(=CC=C4)F)CO	InChI=1S/C23H21FN2O2/c24-19-7-3-6-18(12-19)23(28)26-20(13-25)22(21(26)14-27)17-10-8-16(9-11-17)15-4-1-2-5-15/h3-4,6-12,20-22,27H,1-2,5,14H2/t20-,21-,22+/m1/s1	RQWDDWOJEWOFIG-VSKRKVRLSA-N				lincs	LSM-40686;	;formula	C23H21FN2O2
chebi:95070				N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxybenzamide		C16H13ClF3NO2	CCOC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F	YDXZSNHARVUYNM-UHFFFAOYSA-N	InChI=1S/C16H13ClF3NO2/c1-2-23-14-6-4-3-5-11(14)15(22)21-10-7-8-13(17)12(9-10)16(18,19)20/h3-9H,2H2,1H3,(H,21,22)	343.729		chebi:22702		lincs	LSM-6321;	;formula	C16H13ClF3NO2
chebi:87008				1-oleoyl-2-acylglycerolipid		382.53410	a 1-[(9Z)-octadecenoyl]-2-acyl-glycerolipid	1-[(9Z)-octadecenoyl]-2-acylglycerolipids	1-[(9Z)-octadecenoyl]-2-acylglycerolipid	1-oleoyl-2-acylglycerolipids	C22H38O5R2	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O		chebi:33308		formula	C22H38O5R2
chebi:101036				2-[(2R,4aR,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C29H38N4O6S	570.702	InChI=1S/C29H38N4O6S/c1-3-40(36,37)31-21-9-12-26-24(15-21)29(35)32(2)25-11-10-23(39-27(25)19-38-26)16-28(34)30-22-13-14-33(18-22)17-20-7-5-4-6-8-20/h4-9,12,15,22-23,25,27,31H,3,10-11,13-14,16-19H2,1-2H3,(H,30,34)/t22-,23-,25-,27+/m1/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@@H](CC[C@@H](O3)CC(=O)N[C@@H]4CCN(C4)CC5=CC=CC=C5)N(C2=O)C	IJWLFSVDDGQQHF-LADVCJOISA-N		chebi:35358		lincs	LSM-12409;	;formula	C29H38N4O6S
chebi:73715				(2E,4E,8E,10E)-dodecatetraenedioic acid		(all-trans)-dodeca-2,4,8,10-tetraenedioic acid	OC(=O)\\C=C\\C=C\\CC\\C=C\\C=C\\C(O)=O	(all-E)-dodeca-2,4,8,10-tetraenedioic acid	(2E,4E,8E,10E)-dodeca-2,4,8,10-tetraenedioic acid	C12H14O4	222.23720	SXPCMUCUZSVRMB-MIIZMDLZSA-N	InChI=1S/C12H14O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h3-10H,1-2H2,(H,13,14)(H,15,16)/b5-3+,6-4+,9-7+,10-8+		chebi:73717		reaxys	3605456;	;formula	C12H14O4;	;lipid_maps_instance	LMFA01170008
chebi:93473				LSM-3888		FFKOKIOJYNDYIL-GOSISDBHSA-N	CC1(C2=C(C[C@H]3N1C(=O)N(C3=O)CC4=CC=C(C=C4)F)C5=CC=CC=C5N2)C	C22H20FN3O2	377.412	InChI=1S/C22H20FN3O2/c1-22(2)19-16(15-5-3-4-6-17(15)24-19)11-18-20(27)25(21(28)26(18)22)12-13-7-9-14(23)10-8-13/h3-10,18,24H,11-12H2,1-2H3/t18-/m1/s1				lincs	LSM-3888;	;formula	C22H20FN3O2
chebi:63243				pentalen-13-ol		pentalen-13-ol	220.35050	[(1R,3aR,5aS,8aR)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalen-4-yl]methanol	C15H24O	UUWZJPBRBCIXLA-IKVITTDRSA-N	InChI=1S/C15H24O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,10,12-13,16H,4-5,7-9H2,1-3H3/t10-,12-,13+,15-/m1/s1	[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(CO)=C2		chebi:15734		pmid	17017767;	;formula	C15H24O
chebi:119867				N-[(2S)-1-hydroxypropan-2-yl]-3-methyl-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxamide		337.373	CC1=CC2=C(C=C1)N3C(=C4C=CC(=CC4=N3)C(=O)N[C@@H](C)CO)OC2	C19H19N3O3	COSCCPQWPLNIIT-LBPRGKRZSA-N	InChI=1S/C19H19N3O3/c1-11-3-6-17-14(7-11)10-25-19-15-5-4-13(8-16(15)21-22(17)19)18(24)20-12(2)9-23/h3-8,12,23H,9-10H2,1-2H3,(H,20,24)/t12-/m0/s1				lincs	LSM-31311;	;formula	C19H19N3O3
chebi:33448				orthoperiodate(2-)		H3IO6(2-)	trihydrogen orthoperiodate	H3IO6	TWLXDPFBEPBAQB-UHFFFAOYSA-L	trihydroxidotrioxidoiodate(2-)	225.92469	OI(O)(O)([O-])([O-])=O	[IO3(OH)3](2-)	InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-2				gmelin	141967;	;formula	H3IO6
chebi:68415				plakortolide R		384.50850	C24H32O4	(3S,4aS,7aS)-3,4a-dimethyl-3-[(7E,9E)-10-phenyldeca-7,9-dien-1-yl]tetrahydrofuro[3,2-c][1,2]dioxin-6(3H)-one	[H][C@]12CC(=O)O[C@@]1(C)C[C@](C)(CCCCCC\\C=C\\C=C\\c1ccccc1)OO2	VIBYZHWNCSGZMC-AANDXKHTSA-N	InChI=1S/C24H32O4/c1-23(19-24(2)21(27-28-23)18-22(25)26-24)17-13-8-6-4-3-5-7-10-14-20-15-11-9-12-16-20/h5,7,9-12,14-16,21H,3-4,6,8,13,17-19H2,1-2H3/b7-5+,14-10+/t21-,23-,24-/m0/s1		chebi:37581		reaxys	21309197;	;formula	C24H32O4;	;pmid	21261297
chebi:52127		chebi:91	chebi:52085		(-)-glyceollin II		C20H18O5	DDJVLBCETGUEBO-AZUAARDMSA-N	InChI=1S/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1	(-)-Glyceollin II	(7S,12aS)-3,3-dimethyl-3H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromene-7a,10(12aH)-diol	338.35390	[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc3OC(C)(C)C=Cc3cc21	glyceollin II	(-)-glyceollin II				agr	GUA85013620;	;kegg	C10422;	;formula	338.35390	C20H18O5;	;cas	67314-98-1;	;beilstein	1664105;	;patent	WO2009111428	US2011144195	WO2012006750;	;reaxys	1664105;	;knapsack	C00002531
chebi:101735				2-[(3S,6aR,8S,10aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		C31H34N2O6	C1C[C@@H]2[C@H](COC[C@H](CN2CC3=CC4=C(C=C3)OCO4)O)O[C@@H]1CC(=O)NC5=CC=C(C=C5)C6=CC=CC=C6	OJBHRHOQEWVARJ-MHTMXISKSA-N	InChI=1S/C31H34N2O6/c34-25-17-33(16-21-6-13-28-29(14-21)38-20-37-28)27-12-11-26(39-30(27)19-36-18-25)15-31(35)32-24-9-7-23(8-10-24)22-4-2-1-3-5-22/h1-10,13-14,25-27,30,34H,11-12,15-20H2,(H,32,35)/t25-,26-,27+,30-/m0/s1	530.613				lincs	LSM-13097;	;formula	C31H34N2O6
chebi:130356				N'-(2-aminophenyl)-N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)[C@@H](C)CO)C)CN(C)C	PNYYFPKFZGOVKX-CLFOAKAGSA-N	653.853	InChI=1S/C36H55N5O6/c1-25-22-41(26(2)24-42)36(45)29-21-28(18-19-32(29)47-27(3)13-11-12-20-46-33(25)23-40(4)5)38-34(43)16-7-6-8-17-35(44)39-31-15-10-9-14-30(31)37/h9-10,14-15,18-19,21,25-27,33,42H,6-8,11-13,16-17,20,22-24,37H2,1-5H3,(H,38,43)(H,39,44)/t25-,26-,27-,33+/m0/s1	C36H55N5O6		chebi:24995		lincs	LSM-41905;	;formula	C36H55N5O6
chebi:115650				4-(4-chlorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione		315.822	DVHVILYRNLYZRM-UHFFFAOYSA-N	InChI=1S/C16H14ClN3S/c17-13-7-9-14(10-8-13)20-15(18-19-16(20)21)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H,19,21)	C1=CC=C(C=C1)CCC2=NNC(=S)N2C3=CC=C(C=C3)Cl	C16H14ClN3S				lincs	LSM-27107;	;formula	C16H14ClN3S
chebi:96963				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		MEJUTVOAQGGYHA-JTAQYXEDSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC(=C3)C)N=N2)[C@@H](C)CO	C24H37N5O3	443.583	InChI=1S/C24H37N5O3/c1-18-7-5-8-21(11-18)13-27(4)15-23-19(2)12-29(20(3)16-30)24(31)9-6-10-28-14-22(17-32-23)25-26-28/h5,7-8,11,14,19-20,23,30H,6,9-10,12-13,15-17H2,1-4H3/t19-,20-,23-/m0/s1		chebi:24995		lincs	LSM-8342;	;formula	C24H37N5O3
chebi:129757				(6S,7R,8R)-8-(hydroxymethyl)-7-[4-(3-methoxyphenyl)phenyl]-4-[oxo(3-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CN=CC=C5	443.495	InChI=1S/C26H25N3O4/c1-33-21-6-2-4-19(12-21)17-7-9-18(10-8-17)25-22-14-28(15-24(31)29(22)23(25)16-30)26(32)20-5-3-11-27-13-20/h2-13,22-23,25,30H,14-16H2,1H3/t22-,23+,25-/m1/s1	C26H25N3O4	REQXYHQUJXPQQP-GIFXNVAJSA-N				lincs	LSM-41308;	;formula	C26H25N3O4
chebi:39333				theta-cypermethrin		C22H19Cl2NO3	theta-Cypermethrin		chebi:4042		cas	71697-59-1;	;formula	C22H19Cl2NO3
chebi:52202				palladium(II)-5,10,15,20-tetrakis-(2,3,4,5,6-pentafluorphenyl)-porphyrin		Fc1c(F)c(F)c(c(F)c1F)C1=C2C=CC3=[N]2[Pd]24n5c1ccc5C(c1c(F)c(F)c(F)c(F)c1F)=C1C=CC(C(c5c(F)c(F)c(F)c(F)c5F)=c5ccc(=C3c3c(F)c(F)c(F)c(F)c3F)n25)=[N]41	InChI=1S/C44H8F20N4.Pd/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-1-2-10(65-9)18(22-27(47)35(55)42(62)36(56)28(22)48)12-5-6-14(67-12)20(24-31(51)39(59)44(64)40(60)32(24)52)16-8-7-15(68-16)19(13-4-3-11(17)66-13)23-29(49)37(57)43(63)38(58)30(23)50;/h1-8H;/q-2;+2/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+;	[5,10,15,20-tetrakis(pentafluorophenyl)porphyrin-kappa(4)N(21),N(22),N(23),N(24)]palladium	1078.95000	PdTFPP	GRRRJZUTYPIXFO-HQJDZOCDSA-N	C44H8F20N4Pd				formula	C44H8F20N4Pd
chebi:116396				N'-(9-acridinyl)-2-(3-methylphenoxy)acetohydrazide		WXYVQORSQWZKSQ-UHFFFAOYSA-N	InChI=1S/C22H19N3O2/c1-15-7-6-8-16(13-15)27-14-21(26)24-25-22-17-9-2-4-11-19(17)23-20-12-5-3-10-18(20)22/h2-13H,14H2,1H3,(H,23,25)(H,24,26)	CC1=CC(=CC=C1)OCC(=O)NNC2=C3C=CC=CC3=NC4=CC=CC=C42	357.406	C22H19N3O2				lincs	LSM-27850;	;formula	C22H19N3O2
chebi:101804				LSM-13166		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@@H](C)C4=CC=CC=C4)[C@H](C)CO	C32H39N3O4	InChI=1S/C32H39N3O4/c1-22-18-35(23(2)20-36)31(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-39-30(22)19-34(4)32(38)33-24(3)25-12-6-5-7-13-25/h5-17,22-24,30,36H,18-21H2,1-4H3,(H,33,38)/t22-,23-,24+,30+/m1/s1	VBARFQGDBKSOKL-UCTCLUAXSA-N	529.671				lincs	LSM-13166;	;formula	C32H39N3O4
chebi:78370				cyclooctatin		(1S,3S,3aR,4R,6Z,7S,9aS,10aS)-1-(hydroxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,7,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d]cyclooctene-3,4-diol	C20H34O3	(1S,3S,3aR,4R,6Z,7S,9aS,10aS)-1-(hydroxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,7,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-3,4-diol	(1S,3S,3aR,4R,6Z,7S,9aS,10aS)-1-(hydroxymethyl)-7-isopropyl-4,9a-dimethyl-1,2,3,3a,4,5,7,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-3,4-diol	MSKFOQCDNOFJAT-CPIYLCBRSA-N	(1S,3S,3aR,4R,6Z,7S,9aS,10aS)-1-(hydroxymethyl)-7-isopropyl-4,9a-dimethyl-1,2,3,3a,4,5,7,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d]cyclooctene-3,4-diol	InChI=1S/C20H34O3/c1-12(2)14-5-7-19(3)10-15-13(11-21)9-17(22)18(15)20(4,23)8-6-16(14)19/h6,12-15,17-18,21-23H,5,7-11H2,1-4H3/b16-6-/t13-,14+,15+,17+,18-,19+,20-/m1/s1	322.48220	CC(C)[C@@H]1CC[C@@]2(C)C[C@H]3[C@@H](CO)C[C@H](O)[C@@H]3[C@](C)(O)C\\C=C1/2				reaxys	19724693;	;formula	C20H34O3;	;pmid	19635410
chebi:80996				Aliphatic oxo acid		OC(=O)C(=O)C[*]	87.05410	C3H3O3	2-Oxo acid with one additional methylene group				kegg	C17265;	;formula	C3H3O3
chebi:70269				cabraleahydroxylactone		(3alpha,5alpha)-3-hydroxy-4,4,8,14-tetramethyl-20,24-epoxy-18-norcholan-24-one	C27H44O3	AHDUWGQSZYSNEY-HUOCPXEISA-N	C[C@]1(CCC(=O)O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@@]21C	InChI=1S/C27H44O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h17-21,28H,7-16H2,1-6H3/t17-,18+,19+,20-,21-,24+,25-,26-,27+/m1/s1	416.63650		chebi:37581	chebi:35681		pmid	21087017;	;formula	C27H44O3;	;reaxys	1628323
chebi:16669		chebi:20560	chebi:12115	chebi:2047		5-dehydro-2-deoxy-D-gluconate		5-Dehydro-2-deoxy-D-gluconate	C6H9O6	InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/p-1/t3-,6+/m1/s1	UCYNJPYWOSFBAT-CVYQJGLWSA-M	177.13210	5-dehydro-2-deoxy-D-gluconate	2-deoxy-D-threo-hex-5-ulosonate	OCC(=O)[C@@H](O)[C@H](O)CC([O-])=O		chebi:24961		kegg	C03932;	;formula	C6H9O6
chebi:55550				dalnigrein beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside		C30H36O16	OBZQFWQGMXWKEI-VUYKUYEJSA-N	COc1cc(OC)c(cc1OC)-c1coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2c1=O	6-methoxy-4-oxo-3-(2,4,5-trimethoxyphenyl)-4H-chromen-7-yl 3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranosyl-(1->6)-beta-D-glucopyranoside	InChI=1S/C30H36O16/c1-38-16-7-20(41-4)18(39-2)5-13(16)15-9-42-17-8-21(19(40-3)6-14(17)23(15)32)45-28-26(35)25(34)24(33)22(46-28)10-43-29-27(36)30(37,11-31)12-44-29/h5-9,22,24-29,31,33-37H,10-12H2,1-4H3/t22-,24-,25+,26-,27+,28-,29-,30-/m1/s1	dalnigrein beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside	652.59720		chebi:55464		formula	C30H36O16
chebi:115564				2-thiophenecarboxylic acid (6-methyl-2-oxo-1H-quinolin-3-yl)methyl ester		InChI=1S/C16H13NO3S/c1-10-4-5-13-11(7-10)8-12(15(18)17-13)9-20-16(19)14-3-2-6-21-14/h2-8H,9H2,1H3,(H,17,18)	CC1=CC2=C(C=C1)NC(=O)C(=C2)COC(=O)C3=CC=CS3	MKZQTGYFCIZIKT-UHFFFAOYSA-N	C16H13NO3S	299.346				lincs	LSM-27021;	;formula	C16H13NO3S
chebi:81435				Istamycin AP		C13H28N4O4	CN[C@H]1[C@H](O)C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@@H]1O	304.38580	CPVYVUXPFHPEFB-LJKYVLQWSA-N	InChI=1S/C13H28N4O4/c1-17-10-9(18)4-8(16)12(11(10)19)21-13-7(15)3-2-6(5-14)20-13/h6-13,17-19H,2-5,14-16H2,1H3/t6-,7+,8-,9+,10-,11+,12+,13+/m0/s1				kegg	C17984;	;formula	C13H28N4O4
chebi:132856				viscumneoside I		HGMGIRJXPKZTBP-XJBIVIJWSA-N	O(C=1C=CC(=CC1OC)[C@H]2OC3=CC(=CC(=C3C(C2)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@@H]5OC[C@@]([C@@]5([H])O)(CO)O	homoeriodictyol-7-O-beta-D-glucopyranoside-4'-O-beta-D-apiofuranoside	InChI=1S/C27H32O15/c1-37-17-4-11(2-3-15(17)41-26-24(35)27(36,9-29)10-38-26)16-7-14(31)20-13(30)5-12(6-18(20)40-16)39-25-23(34)22(33)21(32)19(8-28)42-25/h2-6,16,19,21-26,28-30,32-36H,7-10H2,1H3/t16-,19+,21+,22-,23+,24-,25+,26-,27+/m0/s1	C27H32O15	(2S)-2-(4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranoside	596.535		chebi:133718	chebi:72730	chebi:22798		pmid	21922656	18247260;	;knapsack	C00008440;	;reaxys	15816678;	;formula	C27H32O15;	;lipid_maps_instance	LMPK12140581
chebi:12336				alpha-cyclopiazonic acids		C20H20N2O3	alpha-Zyklopiazonsaeure	alpha-Cyclopiazonsaeure				formula	C20H20N2O3
chebi:131162				(2R)-3-[(2S,6R,8S,11R)-2-[(2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylene-2'-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid		C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)C=C[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O	QNDVLZJODHBUFM-JGAYSDMHSA-N	C44H68O13	InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1	805.005				lincs	LSM-42759;	;formula	C44H68O13
chebi:47124				N(7)-butyl-N(2)-(5-chloro-2-methylphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine		344.84178	N~7~-butyl-N~2~-(5-chloro-2-methylphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine	C17H21ClN6	N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE				pdbechem	501;	;formula	C17H21ClN6
chebi:102136				2-[(1S,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		InChI=1S/C25H29F2N3O5/c1-30(2)12-24(33)29-16-4-6-21-18(8-16)19-9-17(34-22(13-31)25(19)35-21)10-23(32)28-11-14-7-15(26)3-5-20(14)27/h3-8,17,19,22,25,31H,9-13H2,1-2H3,(H,28,32)(H,29,33)/t17-,19-,22-,25+/m0/s1	489.513	PTZKUMYBXIPSAJ-DOPDFTPFSA-N	C25H29F2N3O5	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=C(C=CC(=C4)F)F		chebi:22475		lincs	LSM-13495;	;formula	C25H29F2N3O5
chebi:32078				Pyrrole-2-carboxyl-[pcp]		[*]SC(=O)c1ccc[nH]1	Pyrrole-2-carboxyl-[pcp]	C5H4NOSR				kegg	C12483;	;formula	C5H4NOSR
chebi:104279				1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		462.583	WKMZWDZZZDEYCM-LLGFUMIMSA-N	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC)C	InChI=1S/C24H38N4O5/c1-7-11-25-24(31)26-18-9-10-20-19(12-18)23(30)27(5)14-21(32-6)16(3)13-28(22(29)8-2)17(4)15-33-20/h9-10,12,16-17,21H,7-8,11,13-15H2,1-6H3,(H2,25,26,31)/t16-,17+,21-/m1/s1	C24H38N4O5		chebi:24995		lincs	LSM-15644;	;formula	C24H38N4O5
chebi:86437				1-hexadecyl-2-[(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl]-sn-glycero-3-phosphocholine		CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,43H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-/t43-/m1/s1	(2R)-3-(hexadecyloxy)-2-{[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	766.08230	YHSSHPWVFALMBA-IARQOZKNSA-N	PC(O-16:0/20:5(5Z,8Z,11Z,14Z,17Z))	C44H80NO7P		chebi:36702	chebi:64540		formula	C44H80NO7P;	;lipid_maps_instance	LMGP01020058
chebi:68151				(-)-Acorenone		220.35050	CC(C)[C@@H]1CC[C@H](C)[C@@]11CC=C(C)C(=O)C1	C15H24O	(1S,4S,5S)-1-Isopropyl-4,8-dimethylspiro[4.5]dec-8-en-7-one	HBTHUBMUAHAWBC-YDHLFZDLSA-N	InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13-,15-/m0/s1		chebi:51689	chebi:47985		pmid	21563811;	;formula	C15H24O
chebi:73839				D-Leu-D-Leu		InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t9-,10-/m1/s1	D-leucyl-D-leucine	C12H24N2O3	CC(C)C[C@@H](N)C(=O)N[C@H](CC(C)C)C(O)=O	LCPYQJIKPJDLLB-NXEZZACHSA-N	244.33060		chebi:46761		reaxys	1727878;	;formula	C12H24N2O3
chebi:99412				LSM-10791		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	504.594	C30H33FN2O4	InChI=1S/C30H33FN2O4/c1-20-16-33(21(2)18-34)30(36)27-11-7-6-10-26(27)25-9-5-4-8-23(25)19-37-28(20)17-32(3)29(35)22-12-14-24(31)15-13-22/h4-15,20-21,28,34H,16-19H2,1-3H3/t20-,21-,28+/m0/s1	HTGRXZBGTMWDTQ-YHGPEZAFSA-N				lincs	LSM-10791;	;formula	C30H33FN2O4
chebi:118040				2-[(2S,3S,6S)-3-[[(cyclohexylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(phenylmethyl)acetamide		InChI=1S/C22H31N3O4/c26-15-20-19(25-22(28)24-17-9-5-2-6-10-17)12-11-18(29-20)13-21(27)23-14-16-7-3-1-4-8-16/h1,3-4,7-8,11-12,17-20,26H,2,5-6,9-10,13-15H2,(H,23,27)(H2,24,25,28)/t18-,19+,20-/m1/s1	C1CCC(CC1)NC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC=CC=C3	401.500	HHODKCKBDGVCKH-HSALFYBXSA-N	C22H31N3O4				lincs	LSM-29489;	;formula	C22H31N3O4
chebi:84713				beta-D-glucosyl-(1<->1')-N-[(17Z)-hexacosenoyl]sphinganine		InChI=1S/C50H97NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,43-45,47-50,52-53,55-57H,3-16,19-42H2,1-2H3,(H,51,54)/b18-17-/t43-,44+,45+,47+,48-,49+,50+/m0/s1	840.30710	N-(17Z-hexacosenoyl)-1-beta-glucosyl-sphinganine	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\\C=C/CCCCCCCC	C26:1DH GlcCer	(17Z)-N-[(2S,3R)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadecan-2-yl]hexacos-17-enamide	GlcCer(d18:0/26:1(17Z))	BSRSUMIOOGETSD-BNIYAIRKSA-N	C50H97NO8		chebi:82919		formula	C50H97NO8;	;lipid_maps_instance	LMSP0501AA24
chebi:82307				para-Cresidine		p-Cresidine	InChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3	WXWCDTXEKCVRRO-UHFFFAOYSA-N	137.17900	COc1ccc(C)cc1N	C8H11NO		chebi:51683		cas	120-71-8;	;pdbechem	ZZT;	;kegg	C19216;	;formula	C8H11NO
chebi:95028				sulfamic acid [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7-pyrrolo[2,3-d]pyrimidinyl]-2-hydroxycyclopentyl]methyl ester		C21H25N5O4S	C1CC2=CC=CC=C2[C@H]1NC3=NC=NC4=C3C=CN4[C@@H]5C[C@H]([C@H](C5)O)COS(=O)(=O)N	InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1	MPUQHZXIXSTTDU-QXGSTGNESA-N	443.521				lincs	LSM-6263;	;formula	C21H25N5O4S
chebi:86151				ammonium nickel sulfate		nickel ammonium sulfate (anhydrous)	Ammonium disulfatonickelate(II)	InChI=1S/2H3N.Ni.2H2O4S/c;;;2*1-5(2,3)4/h2*1H3;;2*(H2,1,2,3,4)/q;;+2;;/p-2	DAPUDVOJPZKTSI-UHFFFAOYSA-L	Nickel(II) ammonium sulfate	ammonium nickel(2+) sulfate (2/1/2)	[NH4+].[NH4+].[Ni++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O	Diammonium nickel bis(sulphate)	nickel ammonium sulfate	H8N2NiO8S2	ammonium nickel sulfate (anhydrous)	286.89600				cas	15699-18-0;	;reaxys	15155902;	;formula	H8N2NiO8S2
chebi:45951		chebi:45949	chebi:9709		trifluoperazine		trifluoperazinum	trifluoperazina	10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPYL]-2-TRIFLUOROMETHYL-10H-PHENOTHIAZINE	trifluoperazine	CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1	10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine	Trifluoperazine	trifluperazine	C21H24F3N3S	InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3	trifluoroperazine	10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)-10H-phenothiazine	ZEWQUBUPAILYHI-UHFFFAOYSA-N	407.49669	trifluoromethyl-10-(3'-(1-methyl-4-piperazinyl)propyl)phenothiazine				wikipedia	Trifluoperazine;	;lincs	LSM-4010;	;kegg	D08636	C07168;	;formula	C21H24F3N3S	407.49669;	;beilstein	57272;	;pdbechem	TFP;	;reaxys	57272;	;cas	117-89-5;	;hmdb	HMDB14969;	;gmelin	2415561;	;drugbank	DB00831;	;pmid	1650428	9730919	19747949	11121417	14974020	7404501	20544963	15722405	19277699
chebi:111316				4-(5,6-dimethyl-1-benzimidazolyl)-5-phenylthieno[2,3-d]pyrimidine		CC1=CC2=C(C=C1C)N(C=N2)C3=C4C(=CSC4=NC=N3)C5=CC=CC=C5	C21H16N4S	JQSJRYIIMMVOBB-UHFFFAOYSA-N	356.445	InChI=1S/C21H16N4S/c1-13-8-17-18(9-14(13)2)25(12-24-17)20-19-16(15-6-4-3-5-7-15)10-26-21(19)23-11-22-20/h3-12H,1-2H3				lincs	LSM-22772;	;formula	C21H16N4S
chebi:118546				N-[(2S,3S,6S)-6-[2-(4-cyclopropyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzenesulfonamide		DBHQDXKAYSPQOJ-VDZJLULYSA-N	InChI=1S/C19H25FN4O4S/c20-14-3-6-16(7-4-14)29(26,27)22-17-8-5-15(28-19(17)12-25)9-10-24-11-18(21-23-24)13-1-2-13/h3-4,6-7,11,13,15,17,19,22,25H,1-2,5,8-10,12H2/t15-,17-,19+/m0/s1	424.491	C1C[C@@H]([C@H](O[C@@H]1CCN2C=C(N=N2)C3CC3)CO)NS(=O)(=O)C4=CC=C(C=C4)F	C19H25FN4O4S				lincs	LSM-29995;	;formula	C19H25FN4O4S
chebi:33769				fuconates				chebi:33760		
chebi:106700				1-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		PIHZSTWBUFPGGZ-TWOQFEAHSA-N	C22H36N4O4	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C	420.546	InChI=1S/C22H36N4O4/c1-14(2)23-22(28)24-17-8-9-19-18(10-17)21(27)26(6)12-20(29-7)15(3)11-25(5)16(4)13-30-19/h8-10,14-16,20H,11-13H2,1-7H3,(H2,23,24,28)/t15-,16-,20+/m0/s1		chebi:24995		lincs	LSM-18058;	;formula	C22H36N4O4
chebi:10116				Zinnimidine		COc1c2CNC(=O)c2cc(OCC=C(C)C)c1C	C15H19NO3	Zinnimidine	261.317	DSOITGJEUKHAJN-UHFFFAOYSA-N	InChI=1S/C15H19NO3/c1-9(2)5-6-19-13-7-11-12(8-16-15(11)17)14(18-4)10(13)3/h5,7H,6,8H2,1-4H3,(H,16,17)				cas	148717-77-5;	;kegg	C10626;	;knapsack	C00002370;	;formula	C15H19NO3
chebi:131841				pregnanoic acid anion		pregnanoic acid anions		chebi:50160		formula	
chebi:123864				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		C29H43N3O7S	InChI=1S/C29H43N3O7S/c1-20-18-32(21(2)19-33)29(34)26-16-23(31-40(35,36)25-12-10-24(37-5)11-13-25)9-14-27(26)39-22(3)8-6-7-15-38-28(20)17-30-4/h9-14,16,20-22,28,30-31,33H,6-8,15,17-19H2,1-5H3/t20-,21-,22-,28-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC	MPJVZFHLUPPQBG-SOLZYKTISA-N	577.735		chebi:24995		lincs	LSM-35306;	;formula	C29H43N3O7S
chebi:127035				1-[(1R,2aR,8bR)-1-(hydroxymethyl)-2-(4-oxanylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoro-1-propanone		C20H25F3N2O3	C1COCCC1CN2[C@H]3CN(C4=CC=CC=C4[C@H]3[C@@H]2CO)C(=O)CC(F)(F)F	DJGMPCRJWDHKNS-JENIJYKNSA-N	InChI=1S/C20H25F3N2O3/c21-20(22,23)9-18(27)25-11-16-19(14-3-1-2-4-15(14)25)17(12-26)24(16)10-13-5-7-28-8-6-13/h1-4,13,16-17,19,26H,5-12H2/t16-,17-,19+/m0/s1	398.420				lincs	LSM-38598;	;formula	C20H25F3N2O3
chebi:35538				5alpha-spirostan		400.63706	[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])O[C@]5(CCC(C)CO5)[C@@H](C)[C@]34[H])[C@]1([H])CC2	5alpha-spirostan	InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17?,18-,19+,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1	INLFWQCRAJUDCR-JCKOLVSCSA-N	C27H44O2		chebi:26745		formula	C27H44O2
chebi:100355				(2S,3S,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-2-azetidinecarbonitrile		C20H18N2O2	InChI=1S/C20H18N2O2/c1-24-17-4-2-3-15(11-17)6-5-14-7-9-16(10-8-14)20-18(12-21)22-19(20)13-23/h2-4,7-11,18-20,22-23H,13H2,1H3/t18-,19-,20+/m1/s1	318.370	COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3C#N)CO	XRGAKVKGJSFEJA-AQNXPRMDSA-N				lincs	LSM-11730;	;formula	C20H18N2O2
chebi:92158				N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]-1,3-benzothiazol-2-amine		381.536	C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC3=NC4=CC=CC=C4S3	KUBONGDXTUOOLM-UHFFFAOYSA-N	C22H27N3OS	InChI=1S/C22H27N3OS/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)				lincs	LSM-2182;	;formula	C22H27N3OS
chebi:105851				1-[2-[(4-chlorophenyl)thio]ethyl]-3-(2,4-dimethylphenyl)thiourea		C17H19ClN2S2	InChI=1S/C17H19ClN2S2/c1-12-3-8-16(13(2)11-12)20-17(21)19-9-10-22-15-6-4-14(18)5-7-15/h3-8,11H,9-10H2,1-2H3,(H2,19,20,21)	CC1=CC(=C(C=C1)NC(=S)NCCSC2=CC=C(C=C2)Cl)C	350.932	ODTZZGNKAXMTLT-UHFFFAOYSA-N				lincs	LSM-17212;	;formula	C17H19ClN2S2
chebi:4466				dexmedetomidine		dexmedetomidinum	200.27962	CUHVIMMYOGQXCV-NSHDSACASA-N	C13H16N2	InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1	MPV 1440	Dexmedetomidine	C[C@H](c1c[nH]cn1)c1cccc(C)c1C	dexmedetomidina	4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole	(+)-4-((S)-alpha,2,3-trimethylbenzyl)imidazole	dexmedetomidine		chebi:48552		wikipedia	Dexmedetomidine;	;beilstein	5906875;	;kegg	D00514	C07450;	;formula	C13H16N2;	;patent	US4910214	GB2206880;	;cas	113775-47-6;	;drugbank	DB00633
chebi:110132				(2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C28H39N3O4/c1-19-15-31(20(2)18-32)28(33)25-13-23(22-10-7-11-24(12-22)34-4)14-29-27(25)35-26(19)17-30(3)16-21-8-5-6-9-21/h7,10-14,19-21,26,32H,5-6,8-9,15-18H2,1-4H3/t19-,20-,26+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)CC4CCCC4)[C@H](C)CO	IDUFABHFDSGNRC-KYTVRQNUSA-N	C28H39N3O4	481.628				lincs	LSM-21559;	;formula	C28H39N3O4
chebi:131237				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide		ANVCKVJMNHXGBG-CQAGSAPUSA-N	InChI=1S/C28H43N3O6S2/c1-20-17-31(21(2)19-32)28(33)24-16-23(29(4)5)12-13-25(24)37-22(3)10-7-8-14-36-26(20)18-30(6)39(34,35)27-11-9-15-38-27/h9,11-13,15-16,20-22,26,32H,7-8,10,14,17-19H2,1-6H3/t20-,21-,22+,26+/m1/s1	581.791	C28H43N3O6S2	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3		chebi:24995		lincs	LSM-15949;	;formula	C28H43N3O6S2
chebi:126826				1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		InChI=1S/C37H40N4O7/c1-24-19-41(25(2)22-42)36(43)31-17-27(38-37(44)39-28-12-16-33-34(18-28)46-23-45-33)11-15-32(31)48-35(24)21-40(3)20-26-9-13-30(14-10-26)47-29-7-5-4-6-8-29/h4-18,24-25,35,42H,19-23H2,1-3H3,(H2,38,39,44)/t24-,25-,35+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CN(C)CC5=CC=C(C=C5)OC6=CC=CC=C6)[C@H](C)CO	SIHGKWCNYKQFFR-IOAOZTLTSA-N	C37H40N4O7	652.738		chebi:35618		lincs	LSM-38389;	;formula	C37H40N4O7
chebi:132943				aspartate		aspartic acid anion	aspartate anion		chebi:35693	chebi:33558		formula	
chebi:104600				4,4,4-trifluoro-N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		LBVOXJOHMPITGR-UECWXEIQSA-N	InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-41(5,37)38)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)25(35)11-12-27(28,29)30/h9-10,14,18-20,24,31,34H,6-8,11-13,15-17H2,1-5H3/t18-,19+,20+,24+/m0/s1	609.701	C27H42F3N3O7S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F		chebi:24995		lincs	LSM-15963;	;formula	C27H42F3N3O7S
chebi:104049				1-(2-furanyl)-2-(3-heptyl-2-imino-1-benzimidazolyl)ethanol		GANLGRNROBRFHX-UHFFFAOYSA-N	InChI=1S/C20H27N3O2/c1-2-3-4-5-8-13-22-16-10-6-7-11-17(16)23(20(22)21)15-18(24)19-12-9-14-25-19/h6-7,9-12,14,18,21,24H,2-5,8,13,15H2,1H3	CCCCCCCN1C2=CC=CC=C2N(C1=N)CC(C3=CC=CO3)O	341.448	C20H27N3O2				lincs	LSM-15407;	;formula	C20H27N3O2
chebi:102736				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		501.575	XWECZACFMCVSEP-PXEJVSPGSA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5	InChI=1S/C29H31N3O5/c1-18(20-5-3-2-4-6-20)31-28(35)16-22-15-24-23-14-21(32-27(34)13-19-9-11-30-12-10-19)7-8-25(23)37-29(24)26(17-33)36-22/h2-12,14,18,22,24,26,29,33H,13,15-17H2,1H3,(H,31,35)(H,32,34)/t18-,22+,24-,26+,29+/m0/s1	C29H31N3O5				lincs	LSM-14082;	;formula	C29H31N3O5
chebi:95746				4-fluoro-N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		592.702	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	InChI=1S/C28H33FN2O7S2/c1-19-16-31(20(2)18-32)40(35,36)28-14-9-21(24-7-5-6-8-25(24)37-4)15-26(28)38-27(19)17-30(3)39(33,34)23-12-10-22(29)11-13-23/h5-15,19-20,27,32H,16-18H2,1-4H3/t19-,20+,27+/m0/s1	NAXOUWLFRBOFLI-ASHZAFPQSA-N	C28H33FN2O7S2		chebi:35358		lincs	LSM-7125;	;formula	C28H33FN2O7S2
chebi:102319				2-[(1S,3R,4aR,9aS)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		C1CCN(CC1)CCNC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5	VIZOEWJOWGMLTK-RESCMLIYSA-N	508.610	InChI=1S/C28H36N4O5/c33-18-25-27-23(16-21(36-25)17-26(34)29-11-14-32-12-5-2-6-13-32)22-15-20(9-10-24(22)37-27)31-28(35)30-19-7-3-1-4-8-19/h1,3-4,7-10,15,21,23,25,27,33H,2,5-6,11-14,16-18H2,(H,29,34)(H2,30,31,35)/t21-,23-,25+,27+/m1/s1	C28H36N4O5				lincs	LSM-13672;	;formula	C28H36N4O5
chebi:100015				N-[(4-chlorophenyl)methyl]-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-methoxy-1-oxoethyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		382.839	C18H23ClN2O5	InChI=1S/C18H23ClN2O5/c1-25-11-18(24)21-15-7-6-14(26-16(15)10-22)8-17(23)20-9-12-2-4-13(19)5-3-12/h2-7,14-16,22H,8-11H2,1H3,(H,20,23)(H,21,24)/t14-,15+,16+/m0/s1	XHJSWNOOJCOHJI-ARFHVFGLSA-N	COCC(=O)N[C@@H]1C=C[C@H](O[C@@H]1CO)CC(=O)NCC2=CC=C(C=C2)Cl				lincs	LSM-11394;	;formula	C18H23ClN2O5
chebi:130590				1-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		C25H40N4O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)CC3CC3)[C@H](C)CO	UCKREMIJSDYNRS-YZZKKUAISA-N	InChI=1S/C25H40N4O4/c1-16(2)26-25(32)27-21-8-9-22-20(10-21)11-24(31)29(18(4)15-30)12-17(3)23(33-22)14-28(5)13-19-6-7-19/h8-10,16-19,23,30H,6-7,11-15H2,1-5H3,(H2,26,27,32)/t17-,18+,23+/m0/s1	460.610		chebi:35618		lincs	LSM-42139;	;formula	C25H40N4O4
chebi:105900				N-(3-chlorophenyl)-1H-imidazole-5-carboxamide		C1=CC(=CC(=C1)Cl)NC(=O)C2=CN=CN2	221.643	C10H8ClN3O	SLGHCWAHCAQQCA-UHFFFAOYSA-N	InChI=1S/C10H8ClN3O/c11-7-2-1-3-8(4-7)14-10(15)9-5-12-6-13-9/h1-6H,(H,12,13)(H,14,15)				lincs	LSM-17261;	;formula	C10H8ClN3O
chebi:111975				N-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide		C29H39N3O5	QPDXZJGVGOHLSD-VKIDHGPPSA-N	509.638	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	InChI=1S/C29H39N3O5/c1-19-15-32(16-21-10-11-21)20(2)18-37-26-13-12-22(14-24(26)29(34)31(3)17-27(19)36-5)30-28(33)23-8-6-7-9-25(23)35-4/h6-9,12-14,19-21,27H,10-11,15-18H2,1-5H3,(H,30,33)/t19-,20+,27-/m0/s1		chebi:24995		lincs	LSM-23388;	;formula	C29H39N3O5
chebi:99223				LSM-10602		InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-7-5-6-16(12-24)21(18)30-11-10-17-8-9-19(29-4)20(31-17)14-26(3)22(15)27/h5-7,15,17,19-20H,8-11,13-14H2,1-4H3/t15-,17+,19+,20+/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C	C23H31N3O5	429.510	WNHZFTQVONQUSH-JQERWDHBSA-N		chebi:24995		lincs	LSM-10602;	;formula	C23H31N3O5
chebi:20640				5alpha-campestane		[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@@H](C)C(C)C	WAAWMJYYKITCGF-IOIYRQMXSA-N	(24R)-5alpha-ergostane	C28H50	386.69660	InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21-,22-,23+,24-,25+,26+,27+,28-/m1/s1	5alpha-campestane		chebi:35518		beilstein	6793089;	;formula	C28H50
chebi:102571				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		495.634	InChI=1S/C24H37N3O6S/c1-16-13-27(34(5,30)31)17(2)15-33-21-12-19(25-23(28)18-8-6-7-9-18)10-11-20(21)24(29)26(3)14-22(16)32-4/h10-12,16-18,22H,6-9,13-15H2,1-5H3,(H,25,28)/t16-,17+,22-/m1/s1	C24H37N3O6S	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C	LHVPUDAVHZTECS-HYFFOGBASA-N		chebi:24995		lincs	LSM-13918;	;formula	C24H37N3O6S
chebi:96579				N-[[(4S,5S)-8-(2-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		YKCDBQLHOOFCLT-PNLZDCPESA-N	C24H31FN2O6S	InChI=1S/C24H31FN2O6S/c1-16-12-27(17(2)14-28)34(30,31)23-10-9-18(19-7-5-6-8-20(19)25)11-21(23)33-22(16)13-26(3)24(29)15-32-4/h5-11,16-17,22,28H,12-15H2,1-4H3/t16-,17-,22+/m0/s1	494.578	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)COC)[C@@H](C)CO				lincs	LSM-7958;	;formula	C24H31FN2O6S
chebi:3560				Cernuine		Cernuine	IWSJXTCXZSUCNS-LXFSFDBISA-N	C16H26N2O	InChI=1S/C16H26N2O/c1-11-8-12-4-2-6-15-17(12)14(9-11)10-13-5-3-7-16(19)18(13)15/h11-15H,2-10H2,1H3/t11-,12-,13-,14+,15-/m0/s1	262.391	C[C@H]1C[C@@H]2CCC[C@H]3N2[C@H](C1)C[C@@H]1CCCC(=O)N31				cas	6880-84-8;	;kegg	C09860;	;knapsack	C00001935;	;formula	C16H26N2O
chebi:86043				O-acyl-D-carnitine		O-acyl-D-carnitines	C[N+](C)(C)C[C@H](CC([O-])=O)OC([*])=O	C8H14NO4R		chebi:17387		formula	C8H14NO4R
chebi:59262				(R)-bethanechol chloride		196.67500	[Cl-].C[C@H](C[N+](C)(C)C)OC(N)=O	(2R)-2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium chloride	(R)-carbamoyl-beta-methylcholine chloride	C7H17ClN2O2	(-)-carbamoyl-beta-methylcholine chloride	(R)-(-)-carbamoyl-beta-methylcholine chloride	XXRMYXBSBOVVBH-FYZOBXCZSA-N	(R)-2-((aminocarbonyl)oxy)-N,N,N-trimethyl-1-propanaminium chloride	InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H/t6-;/m1./s1		chebi:3085		drugbank	DB01019;	;formula	C7H17ClN2O2
chebi:357241				glycinexylidide		2-Amino-N-(2,6-dimethyl-phenyl)-acetamide	178.23100	N-(2,6-dimethylphenyl)-2-aminoacetamide	C10H14N2O	2-amino-2',6'-dimethylacetoanilide	InChI=1S/C10H14N2O/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)	glycine xylidide	GX	Cc1cccc(C)c1NC(=O)CN	N-(2,6-dimethylphenyl)glycinamide	IXYVBZOSGGJWCW-UHFFFAOYSA-N	2-Amino-2',6'-acetoxylidide	Glycylxylidide		chebi:22475		beilstein	2416240;	;kegg	C16569;	;hmdb	HMDB60679;	;formula	C10H14N2O;	;cas	18865-38-8;	;pmid	9989796	17296334	7898072	2457460;	;reaxys	2416240
chebi:97049				N-[(4S,7S,8S)-8-methoxy-5-[(4-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=C(C=C4)OC	SOKZPMDKQQIJSP-OWOAZTCBSA-N	C29H39N3O5	509.638	InChI=1S/C29H39N3O5/c1-19-15-32(16-21-6-11-24(35-4)12-7-21)20(2)18-37-26-13-10-23(30-28(33)22-8-9-22)14-25(26)29(34)31(3)17-27(19)36-5/h6-7,10-14,19-20,22,27H,8-9,15-18H2,1-5H3,(H,30,33)/t19-,20-,27+/m0/s1		chebi:24995		lincs	LSM-8428;	;formula	C29H39N3O5
chebi:29547				Bis-noryangonin		InChI=1S/C13H10O4/c14-10-4-1-9(2-5-10)3-6-12-7-11(15)8-13(16)17-12/h1-8,14-15H/b6-3+	C13H10O4	ORVQWHLMVLOZPX-ZZXKWVIFSA-N	Oc1ccc(cc1)\\C=C\\c1cc(O)cc(=O)o1	Bis-noryangonin	230.217				cas	13709-27-8;	;kegg	C12085;	;formula	C13H10O4
chebi:125224				3-[(4R,5R)-4-carbamoyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-oxazol-4-yl]propanoic acid tert-butyl ester		468.543	C26H32N2O6	InChI=1S/C26H32N2O6/c1-25(2,3)34-21(30)14-15-26(24(27)31)22(18-8-5-4-6-9-18)33-23(28-26)19-10-12-20(13-11-19)32-17-7-16-29/h4-6,8-13,22,29H,7,14-17H2,1-3H3,(H2,27,31)/t22-,26-/m1/s1	CC(C)(C)OC(=O)CC[C@@]1([C@H](OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3)C(=O)N	PIXILRNRMRRSLQ-ATIYNZHBSA-N				lincs	LSM-36692;	;formula	C26H32N2O6
chebi:97481				2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-piperidin-1-ylethyl)acetamide		CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCCN3CCCCC3	VUOOERVJSWLFKU-HMXCVIKNSA-N	InChI=1S/C22H33N3O5S/c1-17-5-8-19(9-6-17)31(28,29)24-20-10-7-18(30-21(20)16-26)15-22(27)23-11-14-25-12-3-2-4-13-25/h5-10,18,20-21,24,26H,2-4,11-16H2,1H3,(H,23,27)/t18-,20-,21-/m1/s1	C22H33N3O5S	451.581		chebi:35358		lincs	LSM-8860;	;formula	C22H33N3O5S
chebi:6391				Laurifine		313.392	Laurifine	C19H23NO3	COc1ccc2CCNCCc3cc(OC)c(OC)cc3-c2c1	QTERLNHMRBRQSX-UHFFFAOYSA-N	InChI=1S/C19H23NO3/c1-21-15-5-4-13-6-8-20-9-7-14-10-18(22-2)19(23-3)12-17(14)16(13)11-15/h4-5,10-12,20H,6-9H2,1-3H3		chebi:51683		cas	56261-28-0;	;kegg	C09565;	;knapsack	C00001877;	;formula	C19H23NO3
chebi:124643				4-fluoro-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide		570.678	KBGZPWAPJDTCOK-UMQWNRPGSA-N	InChI=1S/C29H35FN4O5S/c1-20-16-34(21(2)19-35)29(36)15-23-14-25(32-40(37,38)26-7-4-24(30)5-8-26)6-9-27(23)39-28(20)18-33(3)17-22-10-12-31-13-11-22/h4-14,20-21,28,32,35H,15-19H2,1-3H3/t20-,21-,28-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	C29H35FN4O5S		chebi:35358		lincs	LSM-36085;	;formula	C29H35FN4O5S
chebi:73694				Trp-Ser		tryptophylserine	291.30250	W-S	C14H17N3O4	L-Trp-L-Ser	InChI=1S/C14H17N3O4/c15-10(13(19)17-12(7-18)14(20)21)5-8-6-16-11-4-2-1-3-9(8)11/h1-4,6,10,12,16,18H,5,7,15H2,(H,17,19)(H,20,21)/t10-,12-/m0/s1	WS	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(O)=O	MYVYPSWUSKCCHG-JQWIXIFHSA-N	L-tryptophyl-L-serine		chebi:46761		hmdb	HMDB29092;	;reaxys	7223046;	;formula	C14H17N3O4
chebi:17676		chebi:11137	chebi:511	chebi:18866		2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid		C12H18O13	1,2-beta-D-Glucuronosyl-D-glucuronate	(1->2)-beta-D-Glucuronosyl-D-glucuronate	370.26352	IMNADAQGVSDVMI-CCLDAEICSA-N	1,2-beta-D-glucuronosyl-D-glucuronate	InChI=1S/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2-,3-,4-,5+,6-,7-,8+,11+,12-/m0/s1	O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O	(beta-D-glucopyranosyloxyuronic acid)-(1->2)-beta-D-glucopyranuronic acid		chebi:33886		kegg	G00301	C04354;	;formula	C12H18O13
chebi:107760				5-(2-furanyl)-N-(4-methylphenyl)-3-isoxazolecarboxamide		268.268	C15H12N2O3	CC1=CC=C(C=C1)NC(=O)C2=NOC(=C2)C3=CC=CO3	VCFGDUWXFDGNLF-UHFFFAOYSA-N	InChI=1S/C15H12N2O3/c1-10-4-6-11(7-5-10)16-15(18)12-9-14(20-17-12)13-3-2-8-19-13/h2-9H,1H3,(H,16,18)				lincs	LSM-19137;	;formula	C15H12N2O3
chebi:126838				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		505.629	C25H35N3O6S	InChI=1S/C25H35N3O6S/c1-17-13-28(18(2)16-29)25(30)21-7-6-8-22(26-35(5,31)32)24(21)34-23(17)15-27(3)14-19-9-11-20(33-4)12-10-19/h6-12,17-18,23,26,29H,13-16H2,1-5H3/t17-,18+,23+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=C(C=C3)OC)[C@@H](C)CO	IAKBBZLEORGFOS-STSQHVNTSA-N		chebi:35358		lincs	LSM-38401;	;formula	C25H35N3O6S
chebi:104505				N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)C	SSHPSTSVPAJXGJ-JXXFODFXSA-N	C22H33N5O5S	InChI=1S/C22H33N5O5S/c1-15-10-26(4)16(2)13-32-19-8-7-17(24-33(29,30)21-12-25(3)14-23-21)9-18(19)22(28)27(5)11-20(15)31-6/h7-9,12,14-16,20,24H,10-11,13H2,1-6H3/t15-,16-,20-/m1/s1	479.595		chebi:24995		lincs	LSM-15869;	;formula	C22H33N5O5S
chebi:98001				LSM-9380		InChI=1S/C20H23N3O5S/c1-29(27,28)23-16-11-22-15(8-5-9-17(22)25)19(23)18(14(16)12-24)20(26)21-10-13-6-3-2-4-7-13/h2-9,14,16,18-19,24H,10-12H2,1H3,(H,21,26)/t14-,16-,18+,19+/m1/s1	CS(=O)(=O)N1[C@@H]2CN3C(=O)C=CC=C3[C@H]1[C@H]([C@@H]2CO)C(=O)NCC4=CC=CC=C4	417.481	C20H23N3O5S	BTVFIDRKUITRHL-JZGRTCEGSA-N		chebi:46770		lincs	LSM-9380;	;formula	C20H23N3O5S
chebi:71657				versiconol acetate		402.352	4-hydroxy-3-(1,3,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)butyl acetate	InChI=1S/C20H18O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3	C1(=CC(=CC2=C1C(C3=C(C(=C(C=C3C2=O)O)C(CO)CCOC(C)=O)O)=O)O)O	C20H18O9	BWYUKBCRHDFWFF-UHFFFAOYSA-N		chebi:47622	chebi:37496		cas	70979-72-5;	;reaxys	2067482;	;pmid	12513978	19211038	15933021	8368837	16349333	15184162	1770361;	;formula	C20H18O9;	;metacyc	CPD-10172
chebi:17710		chebi:345	chebi:18691		(R)-mevalonic acid		KJTLQQUUPVSXIM-ZCFIWIBFSA-N	C[C@@](O)(CCO)CC(O)=O	3,5-Dihydroxy-3-methylvaleric acid	Mevalonic acid	(R)-3,5-dihydroxy-3-methylvaleric acid	(R)-mevalonic acid	C6H12O4	InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1	(R)-Mevalonate	148.15710	(3R)-3,5-dihydroxy-3-methylpentanoic acid		chebi:25351		wikipedia	Mevalonic_acid;	;pdbechem	MEV;	;kegg	C00418;	;formula	C6H12O4;	;lipid_maps_instance	LMFA01050352;	;cas	150-97-0	17817-88-8;	;drugbank	DB03518;	;reaxys	1722593;	;knapsack	C00001195;	;metacyc	MEVALONATE
chebi:83958				(2E,6E,10E)-omega-hydroxyfarnesyl diphosphate(3-)		SYIRLGLBHJFFBK-RDUMTQBOSA-K	395.30340	C15H25O8P2	(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl diphosphate(3-)	(2E,6E,10E)-12-hydroxyfarnesyl diphosphate(3-)	C\\C(CO)=C/CC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O	(2E,6E)-omega-hydroxy-farnesyl diphosphate	12-hydroxyfarnesyl diphosphate(3-)	InChI=1S/C15H28O8P2/c1-13(7-5-9-15(3)12-16)6-4-8-14(2)10-11-22-25(20,21)23-24(17,18)19/h6,9-10,16H,4-5,7-8,11-12H2,1-3H3,(H,20,21)(H2,17,18,19)/p-3/b13-6+,14-10+,15-9+				pmid	19933331;	;formula	C15H25O8P2
chebi:114981				[4-(benzenesulfonyl)-1-piperazinyl]-[6-bromo-2-(2-pyridinyl)-4-quinolinyl]methanone		C1CN(CCN1C(=O)C2=CC(=NC3=C2C=C(C=C3)Br)C4=CC=CC=N4)S(=O)(=O)C5=CC=CC=C5	InChI=1S/C25H21BrN4O3S/c26-18-9-10-22-20(16-18)21(17-24(28-22)23-8-4-5-11-27-23)25(31)29-12-14-30(15-13-29)34(32,33)19-6-2-1-3-7-19/h1-11,16-17H,12-15H2	ZQPCEFWSXOJISA-UHFFFAOYSA-N	C25H21BrN4O3S	537.430				lincs	LSM-26443;	;formula	C25H21BrN4O3S
chebi:5355				Ginkgolide A		408.400	Ginkgolide A	C20H24O9	FPUXKXIZEIDQKW-TVPHMGRTSA-N	InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17?,18?,19-,20-/m1/s1	C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)C33C(O)C(=O)O[C@H]3O[C@@]4(C(=O)O5)[C@@]12O		chebi:49193		cas	15291-75-5;	;kegg	C07601;	;knapsack	C00003429;	;formula	C20H24O9
chebi:131247				1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C31H44N4O7	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)C	584.705	InChI=1S/C31H44N4O7/c1-20-16-35(21(2)18-36)30(37)25-14-23(32-31(38)33-24-10-12-27-28(15-24)41-19-40-27)9-11-26(25)42-22(3)8-6-7-13-39-29(20)17-34(4)5/h9-12,14-15,20-22,29,36H,6-8,13,16-19H2,1-5H3,(H2,32,33,38)/t20-,21-,22-,29+/m0/s1	BFYBBBSDVFDXJC-LLIWRNBMSA-N		chebi:24995		lincs	LSM-18238;	;formula	C31H44N4O7
chebi:60054				clinolamide		clinolamida	C24H43NO	OFSPDNIHQQKLPZ-HZJYTTRNSA-N	N-cyclohexyllinoleamide	361.60430	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)NC1CCCCC1	linoleic acid cyclohexylaminde	(Z,Z)-N-cyclohexyl-9,12-octadecadienamide	clinolamidum	InChI=1S/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h6-7,9-10,23H,2-5,8,11-22H2,1H3,(H,25,26)/b7-6-,10-9-	(9Z,12Z)-N-cyclohexyloctadeca-9,12-dienamide	clinolamide		chebi:29348		cas	3207-50-9;	;beilstein	2702239;	;formula	C24H43NO
chebi:99115				LSM-10494		C30H35FN2O3	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=C(C=C4)F)[C@@H](C)CO	KXTDYBDROYGOSG-IHMCZWCLSA-N	490.610	InChI=1S/C30H35FN2O3/c1-21-16-33(22(2)19-34)30(35)28-11-7-6-10-27(28)26-9-5-4-8-24(26)20-36-29(21)18-32(3)17-23-12-14-25(31)15-13-23/h4-15,21-22,29,34H,16-20H2,1-3H3/t21-,22-,29+/m0/s1				lincs	LSM-10494;	;formula	C30H35FN2O3
chebi:27599		chebi:19844	chebi:1339		3'-deoxydihydrostreptomycin 3''-phosphate		C21H42N7O14P	N,N'''-[(1R,2R,3S,4R,5R,6S)-4-{3,5-dideoxy-2-O-(2-deoxy-2-methylamino-3-O-phosphono-alpha-L-glucopyranosyl)-3-hydroxymethyl-alpha-L-arabinofuranosyloxy}-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine	CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@@H]1[C@@H](CO)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N	InChI=1S/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)17(42-43(35,36)37)11(31)7(4-30)39-18)19(38-5)41-16-9(28-21(24)25)12(32)8(27-20(22)23)13(33)14(16)34/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+,15+,16+,17-,18-,19-/m0/s1	647.57072	IVYIIYNMXYWZJH-SPEROGKNSA-N	3'-Deoxydihydrostreptomycin 3''-phosphate				kegg	C04526;	;formula	C21H42N7O14P
chebi:9919				Valacyclovir hydrochloride		BW 256U87	InChI=1S/C13H20N6O4.ClH/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20;/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20);1H/t8-;/m0./s1	Valacyclovir	C13H20N6O4.HCl	Cl.CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O	ZCDDBUOENGJMLV-QRPNPIFTSA-N	Valacyclovir hydrochloride				cas	124832-27-5;	;kegg	C07184	D00398;	;formula	C13H20N6O4.HCl
chebi:18366		chebi:6189	chebi:13079	chebi:13080		Arg-tRNA(Arg)		L-Arginyl-tRNA	C21H33N9O11PR(C5H8O6PR)n	Arg-tRNA(Arg)	L-Arginyl-tRNA(Arg)		chebi:2651		kegg	C02163;	;formula	C21H33N9O11PR(C5H8O6PR)n
chebi:107458				N-[(2,3-dimethoxyphenyl)methyl]-4-(4-methyl-1-piperidinyl)aniline		MATSUFORSCSJSR-UHFFFAOYSA-N	C21H28N2O2	340.460	CC1CCN(CC1)C2=CC=C(C=C2)NCC3=C(C(=CC=C3)OC)OC	InChI=1S/C21H28N2O2/c1-16-11-13-23(14-12-16)19-9-7-18(8-10-19)22-15-17-5-4-6-20(24-2)21(17)25-3/h4-10,16,22H,11-15H2,1-3H3				lincs	LSM-18813;	;formula	C21H28N2O2
chebi:89556				Vanilloylglycine		C10H11NO5	InChI=1S/C10H11NO5/c1-16-8-4-6(2-3-7(8)12)10(15)11-5-9(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)	225.198	COC1=C(C=CC(=C1)C(=O)NCC(=O)O)O	2-[(4-hydroxy-3-methoxybenzoyl)amino]acetic acid	2-[(4-hydroxy-3-methoxyphenyl)formamido]acetic acid	3-Methoxy-4-hydroxyhippuric acid	LOODYTDRRBLQNH-UHFFFAOYSA-N		chebi:16180		hmdb	HMDB60026;	;pmid	22827565;	;formula	C10H11NO5
chebi:121781				N'-[2-[(4-amino-5-cyano-2-pyrimidinyl)thio]-1-oxoethyl]-2-(4-methylphenoxy)acetohydrazide		372.403	InChI=1S/C16H16N6O3S/c1-10-2-4-12(5-3-10)25-8-13(23)21-22-14(24)9-26-16-19-7-11(6-17)15(18)20-16/h2-5,7H,8-9H2,1H3,(H,21,23)(H,22,24)(H2,18,19,20)	C16H16N6O3S	FEPWHJZCQSXKQD-UHFFFAOYSA-N	CC1=CC=C(C=C1)OCC(=O)NNC(=O)CSC2=NC=C(C(=N2)N)C#N		chebi:35618		lincs	LSM-33224;	;formula	C16H16N6O3S
chebi:17338		chebi:13259	chebi:3261	chebi:20860		CDP-3,6-dideoxy-D-glucose		InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7+,8-,9-,11-,12-,13-,14?/m1/s1	JHEDABDMLBOYRG-WRAWDCBKSA-N	533.31834	C15H25N3O14P2	cytidine 5'-[3-(3,6-dideoxy-D-ribo-hexopyranosyl) dihydrogen diphosphate]	C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O				formula	C15H25N3O14P2
chebi:37277				cyclohexylacetic acid		LJOODBDWMQKMFB-UHFFFAOYSA-N	Cyclohexylethanoic acid	OC(=O)CC1CCCCC1	C8H14O2	Cyclohexaneacetic acid	142.19556	cyclohexylacetic acid	InChI=1S/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)		chebi:25384		cas	5292-21-7;	;beilstein	2041326;	;hmdb	HMDB31403;	;reaxys	2041326;	;formula	C8H14O2
chebi:130779				N-[[(4S,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	C28H35FN2O5S	530.653	InChI=1S/C28H35FN2O5S/c1-19-16-31(20(2)18-32)37(34,35)27-14-11-23(21-7-5-4-6-8-21)15-25(27)36-26(19)17-30(3)28(33)22-9-12-24(29)13-10-22/h7,9-15,19-20,26,32H,4-6,8,16-18H2,1-3H3/t19-,20-,26-/m0/s1	GJXITPCKIIOKJV-DYLHXGEVSA-N				lincs	LSM-42328;	;formula	C28H35FN2O5S
chebi:131262				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C23H39N3O6S	485.639	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CNC	GOTBAIXNEHVFNA-FOUBCARRSA-N	InChI=1S/C23H39N3O6S/c1-16-14-26(17(2)15-27)23(28)20-12-19(25-33(5,29)30)9-10-21(20)32-18(3)8-6-7-11-31-22(16)13-24-4/h9-10,12,16-18,22,24-25,27H,6-8,11,13-15H2,1-5H3/t16-,17+,18-,22+/m1/s1		chebi:24995		lincs	LSM-22449;	;formula	C23H39N3O6S
chebi:79584				17beta-(Hydroxymethyl)androst-4-en-3-one acetate		344.48770	C22H32O3	InChI=1S/C22H32O3/c1-14(23)25-13-16-5-7-19-18-6-4-15-12-17(24)8-10-21(15,2)20(18)9-11-22(16,19)3/h12,16,18-20H,4-11,13H2,1-3H3/t16-,18+,19+,20+,21+,22-/m1/s1	CC(=O)OC[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	BZOKWUURHSTMML-UFMPMKONSA-N				kegg	C15064;	;formula	C22H32O3
chebi:74048				5-hydroxypipecolic acid		InChI=1S/C6H11NO3/c8-4-1-2-5(6(9)10)7-3-4/h4-5,7-8H,1-3H2,(H,9,10)	OC1CCC(NC1)C(O)=O	C6H11NO3	145.15640	RKEYKDXXZCICFZ-UHFFFAOYSA-N	5-hydroxypiperidine-2-carboxylic acid		chebi:26148		cas	13096-31-6;	;reaxys	81661;	;formula	C6H11NO3;	;pmid	11065274	13324096	3661981
chebi:104253				N-[(5S,6R,9S)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	C26H40N4O5	InChI=1S/C26H40N4O5/c1-17-13-30(24(31)15-28(3)4)18(2)16-35-22-12-20(27-25(32)19-8-7-9-19)10-11-21(22)26(33)29(5)14-23(17)34-6/h10-12,17-19,23H,7-9,13-16H2,1-6H3,(H,27,32)/t17-,18+,23-/m1/s1	OGUHNRNBJHRPNW-IEGUWTFLSA-N	488.621		chebi:24995		lincs	LSM-15618;	;formula	C26H40N4O5
chebi:105867				2-[3-(2-furanylmethyl)-2,4-dioxo-6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-b]pyrimidin-1-yl]acetamide		373.428	CFNHADLXRJXJRK-UHFFFAOYSA-N	InChI=1S/C18H19N3O4S/c19-14(22)10-21-17-15(12-6-2-1-3-7-13(12)26-17)16(23)20(18(21)24)9-11-5-4-8-25-11/h4-5,8H,1-3,6-7,9-10H2,(H2,19,22)	C1CCC2=C(CC1)SC3=C2C(=O)N(C(=O)N3CC(=O)N)CC4=CC=CO4	C18H19N3O4S				lincs	LSM-17228;	;formula	C18H19N3O4S
chebi:95542				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid propan-2-yl ester		C20H35N5O5	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC(C)C)[C@H](C)CO	425.523	InChI=1S/C20H35N5O5/c1-14(2)30-20(28)23(5)11-18-15(3)10-24(16(4)12-26)19(27)7-6-8-25-17(13-29-18)9-21-22-25/h9,14-16,18,26H,6-8,10-13H2,1-5H3/t15-,16+,18-/m0/s1	IKLKAEKDATVYNM-JZXOWHBKSA-N		chebi:24995		lincs	LSM-6921;	;formula	C20H35N5O5
chebi:57809				N-formyl-L-methioninate		N-formyl-L-methioninate	(2S)-2-formamido-4-(methylsulfanyl)butanoate	InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1/t5-/m0/s1	N-formyl-L-methionine	C6H10NO3S	N-formyl-L-methioninate(1-)	N-formyl-L-methioninate anion	PYUSHNKNPOHWEZ-YFKPBYRVSA-M	[H]C(=O)N[C@@H](CCSC)C([O-])=O	176.21300		chebi:59874		formula	C6H10NO3S
chebi:116481				N-tert-butyl-2-[[(3-nitrophenyl)-oxomethyl]hydrazo]-2-oxoacetamide		URXYMNAGVPADIN-UHFFFAOYSA-N	C13H16N4O5	308.290	InChI=1S/C13H16N4O5/c1-13(2,3)14-11(19)12(20)16-15-10(18)8-5-4-6-9(7-8)17(21)22/h4-7H,1-3H3,(H,14,19)(H,15,18)(H,16,20)	CC(C)(C)NC(=O)C(=O)NNC(=O)C1=CC(=CC=C1)[N+](=O)[O-]		chebi:22475		lincs	LSM-27935;	;formula	C13H16N4O5
chebi:5121				flupenthixol		4-(3-(2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol	[H]C(CCN1CCN(CCO)CC1)=C1C2C=C(C=CC2Sc2ccccc12)C(F)(F)F	2-(4-{3-[2-(trifluoromethyl)-4a,9a-dihydro-9H-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethanol	InChI=1S/C23H27F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,20,22,29H,3,9-15H2	2-Trifluoromethyl-9-(3-(4-(beta-hydroxyethyl)-1-piperazinyl)propylidene)thioxanthene	DTTVNHWDONBIKE-UHFFFAOYSA-N	436.53300	4-(3-(2-(Trifluoromethyl)thioxanthen-9-ylidene)propyl)-1-piperazineethanol	flupentixolum	2-Trifluoromethyl-9-(3-(4-(2-hydroxyethyl)piperazin-1-yl)propylidene)thioxanthene	C23H27F3N2OS	flupentixol		chebi:15734		wikipedia	Flupentixol;	;kegg	D01044;	;formula	C23H27F3N2OS;	;drugbank	DB00875;	;cas	2709-56-0;	;patent	GB925538	US3282930	US3681346;	;pmid	8826544	1650428	20825390	9682999	26945819
chebi:114968				4-morpholinecarboxylic acid [3-(6-amino-5-cyano-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] ester		InChI=1S/C21H23N5O4/c1-12(2)18-17-16(15(11-22)19(23)30-20(17)25-24-18)13-4-3-5-14(10-13)29-21(27)26-6-8-28-9-7-26/h3-5,10,12,16H,6-9,23H2,1-2H3,(H,24,25)	C21H23N5O4	VDPBIFHDBGERIF-UHFFFAOYSA-N	CC(C)C1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=CC=C3)OC(=O)N4CCOCC4	409.439				lincs	LSM-26430;	;formula	C21H23N5O4
chebi:79916				1-Phenyl-5-mercaptotetrazole		Sc1nnnn1-c1ccccc1	178.21400	InChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12)	1-Phenyltetrazole-5-thiol	C7H6N4S	GGZHVNZHFYCSEV-UHFFFAOYSA-N				cas	86-93-1;	;kegg	C15415;	;formula	C7H6N4S
chebi:34179				17alpha-Methylestradiol		JXQJDYXWHSVOEF-GFEQUFNTSA-N	286.409	C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C	InChI=1S/C19H26O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h4,6,11,15-17,20-21H,3,5,7-10H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1	C19H26O2	17alpha-Methylestradiol				cas	302-76-1;	;kegg	C14483;	;formula	C19H26O2
chebi:127251				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C36H45F3N4O5	ULSHRNFHFOMVNH-GHTOCUPCSA-N	670.763	InChI=1S/C36H45F3N4O5/c1-24-20-43(25(2)23-44)35(46)31-19-30(41-34(45)28-14-16-40-17-15-28)12-13-32(31)48-26(3)7-5-6-18-47-33(24)22-42(4)21-27-8-10-29(11-9-27)36(37,38)39/h8-17,19,24-26,33,44H,5-7,18,20-23H2,1-4H3,(H,41,45)/t24-,25-,26-,33-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F		chebi:24995		lincs	LSM-38811;	;formula	C36H45F3N4O5
chebi:51831				ATTO 635-4		9-(dimethylamino)-1-(4-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]amino}-4-oxobutyl)-2,2,4,11,11-pentamethyl-2,11-dihydronaphtho[2,3-g]quinolinium perchlorate	653.16480	C34H41ClN4O7	[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(=O)NCCN5C(=O)C=CC5=O)=c4cc3C(C)(C)c2c1	InChI=1S/C34H40N4O3.ClHO4/c1-22-21-33(2,3)38(15-8-9-30(39)35-14-16-37-31(40)12-13-32(37)41)29-20-28-24(18-26(22)29)17-23-10-11-25(36(6)7)19-27(23)34(28,4)5;2-1(3,4)5/h10-13,17-21H,8-9,14-16H2,1-7H3;(H,2,3,4,5)	NQYXUSAGGPTLMF-UHFFFAOYSA-N	ATTO 635 maleimide		chebi:35356		formula	C34H41ClN4O7
chebi:79546				19-Chloro-3beta-hydroxyandrost-5-en-17-one acetate		364.90600	CC(=O)O[C@H]1CC[C@]2(CCl)[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC=C2C1	InChI=1S/C21H29ClO3/c1-13(23)25-15-7-10-21(12-22)14(11-15)3-4-16-17-5-6-19(24)20(17,2)9-8-18(16)21/h3,15-18H,4-12H2,1-2H3/t15-,16-,17-,18-,20-,21+/m0/s1	C21H29ClO3	SIBJPHIFXVTUQA-JPRZGNOKSA-N				kegg	C15023;	;formula	C21H29ClO3
chebi:119588				N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridinecarboxamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)C4=CC=CC=N4)[C@@H](C)CO	563.667	WYRLQFCCGHRJLO-VPYPWEPUSA-N	InChI=1S/C30H33N3O6S/c1-21-18-33(22(2)20-34)40(36,37)29-15-12-24(9-8-23-10-13-25(38-4)14-11-23)17-27(29)39-28(21)19-32(3)30(35)26-7-5-6-16-31-26/h5-7,10-17,21-22,28,34H,18-20H2,1-4H3/t21-,22-,28-/m0/s1	C30H33N3O6S		chebi:25529		lincs	LSM-31034;	;formula	C30H33N3O6S
chebi:108740				1-[[(2S,3S)-10-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C26H35ClN4O6S	567.099	ROXPMFGZZQEKHB-IUKKYPGJSA-N	InChI=1S/C26H35ClN4O6S/c1-16(2)28-26(34)30(5)14-23-17(3)13-31(18(4)15-32)25(33)21-7-6-8-22(24(21)37-23)29-38(35,36)20-11-9-19(27)10-12-20/h6-12,16-18,23,29,32H,13-15H2,1-5H3,(H,28,34)/t17-,18-,23+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO		chebi:35358		lincs	LSM-20139;	;formula	C26H35ClN4O6S
chebi:89883				PC(o-18:1(9Z)/18:1(11Z))		PC(18:1n9/18:1n7)	O(C[C@](COP([O-])(=O)OCC[N+](C)(C)C)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])CCCCCCCC/C=C\\CCCCCCCC	1-Oleyl-2-vaccenoyl-sn-glycero-3-phosphocholine	Lecithin	772.132	trimethyl(2-{[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-en-1-yloxy]propyl phosphonato]oxy}ethyl)azanium	GPCho(18:1w9/18:1w7)	GPCho(18:1n9/18:1n7)	GPCho(18:1/18:1)	PC ae C36:2	PC(36:2)	InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19-20,22,43H,6-16,18,21,23-42H2,1-5H3/b19-17-,22-20-/t43-/m1/s1	C44H86NO7P	PC(18:1/18:1)	Phosphatidylcholine(18:1/18:1)	Phosphatidylcholine(18:1w9/18:1w7)	GSROTDACALJGFK-YIFANWOHSA-N	PC(O-36:2)	Phosphatidylcholine(36:2)	Phosphatidylcholine(18:1n9/18:1n7)	GPCho(36:2)	PC(18:1w9/18:1w7)		chebi:36313		hmdb	HMDB13428;	;pmid	24023812;	;formula	C44H86NO7P
chebi:71323				alpha-D-GlcpNAc-(1->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc		2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	N-acetyl-alpha-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-alpha-D-glucosamine	alpha-D-GlcNAc-(1->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc	CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	GlcNAcalpha1-6Galbeta1-4GlcNAcbeta	InChI=1S/C22H38N2O16/c1-6(27)23-11-16(32)19(9(4-26)37-20(11)35)40-22-18(34)17(33)14(30)10(39-22)5-36-21-12(24-7(2)28)15(31)13(29)8(3-25)38-21/h8-22,25-26,29-35H,3-5H2,1-2H3,(H,23,27)(H,24,28)/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17+,18-,19-,20-,21+,22+/m1/s1	ILSGXQJDFRRBKD-BFOOFDDQSA-N	586.54090	GlcNAca1-6Galb1-4GlcNAcb	C22H38N2O16				pmid	19443021	25568069;	;formula	C22H38N2O16
chebi:47768				1,2-distearoylphosphatidylethanolamine zwitterion		InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)	748.06548	CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC	2-azaniumylethyl 2,3-bis(stearoyloxy)propyl phosphate	LVNGJLRDBYCPGB-UHFFFAOYSA-N	2-ammonioethyl 2,3-bis(stearoyloxy)propyl phosphate	C41H82NO8P		chebi:57613		formula	C41H82NO8P
chebi:117576				N-[(1R,3R,4aS,9aR)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	InChI=1S/C27H30N2O7/c30-13-24-27-20(19-9-17(4-6-21(19)36-27)29-26(32)8-15-1-2-15)10-18(35-24)11-25(31)28-12-16-3-5-22-23(7-16)34-14-33-22/h3-7,9,15,18,20,24,27,30H,1-2,8,10-14H2,(H,28,31)(H,29,32)/t18-,20+,24-,27-/m1/s1	494.537	C27H30N2O7	LBWAYGFZRYCTOK-NGJNWXRCSA-N				lincs	LSM-29025;	;formula	C27H30N2O7
chebi:130326				1-[(1S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-1-propanone		497.609	HARLTPKAQNPILR-JOCHJYFZSA-N	CCC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)S(=O)(=O)C5=CC=CC=C5	InChI=1S/C26H31N3O5S/c1-3-23(31)28-13-11-26(12-14-28)17-29(35(32,33)19-7-5-4-6-8-19)22(16-30)25-24(26)20-10-9-18(34-2)15-21(20)27-25/h4-10,15,22,27,30H,3,11-14,16-17H2,1-2H3/t22-/m1/s1	C26H31N3O5S				lincs	LSM-41875;	;formula	C26H31N3O5S
chebi:3165				bradykinin		InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1	BK	L-bradykinin	N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O	C50H73N15O11	1060.20850	QXZGBUJJYSLZLT-FDISYFBBSA-N	L-Arg-L-Pro-L-Pro-Gly-L-Phe-L-Ser-L-Pro-L-Phe-L-Arg	Arg-Pro-Pro-Gly-Phe-Ser-Pro-Phe-Arg	L-arginyl-L-prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-L-phenylalanyl-L-arginine	RPPGFSPFR		chebi:25676		wikipedia	Bradykinin;	;cas	58-82-2;	;pmid	11799074	18127230	27318425	14597148	27328010	11975815	8723398	16680069	9403361	27445816	7859389	13811230	27432758	13446366	15105283;	;formula	C50H73N15O11;	;reaxys	24162492	2801232
chebi:129195				N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methoxyethyl)-3-pyridinecarboxamide		397.468	CC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(CCOC)C(=O)C3=CN=CC=C3	QFILVVKSXIQKON-NJDAHSKKSA-N	C22H27N3O4	InChI=1S/C22H27N3O4/c1-16(27)25-19(21(20(25)15-26)17-7-4-3-5-8-17)14-24(11-12-29-2)22(28)18-9-6-10-23-13-18/h3-10,13,19-21,26H,11-12,14-15H2,1-2H3/t19-,20-,21-/m1/s1				lincs	LSM-40746;	;formula	C22H27N3O4
chebi:46181				N-[(3aS,4R,5S,6S,6aS)-4,5,6-trihydroxy-4-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazol-2-yl]-alpha-D-glucopyranosylamine		InChI=1S/C13H22N2O9S/c16-1-3-4(18)5(19)6(20)11(24-3)15-12-14-9-8(25-12)7(21)10(22)13(9,23)2-17/h3-11,16-23H,1-2H2,(H,14,15)/t3-,4-,5+,6-,7-,8-,9-,10+,11+,13+/m1/s1	[H]OC([H])([H])[C@@]1([H])O[C@]([H])(N([H])C2=N[C@]3([H])[C@]([H])(S2)[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3(O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]	N-[(3aS,4R,5S,6S,6aS)-4,5,6-trihydroxy-4-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazol-2-yl]-alpha-D-glucopyranosylamine	N-[(3AS,4R,5S,6S,6AS)-4,5,6-TRIHYDROXY-4-(HYDROXYMETHYL)-4,5,6,6A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]THIAZOL-2-YL]-ALPHA-D-GLUCOPYRANOSYLAMINE	382.38786	UISBBVOCYJQFAA-UXTOMXPUSA-N	C13H22N2O9S				pdbechem	TTZ;	;formula	C13H22N2O9S
chebi:121044				4-methyl-N-[2-(phenylmethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzenesulfonamide		C24H24N4O2S	CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)N4CCN(CC4=N3)CC5=CC=CC=C5	432.540	SKXUNYLMUZTGRV-UHFFFAOYSA-N	InChI=1S/C24H24N4O2S/c1-18-7-10-21(11-8-18)31(29,30)26-20-9-12-23-22(15-20)25-24-17-27(13-14-28(23)24)16-19-5-3-2-4-6-19/h2-12,15,26H,13-14,16-17H2,1H3		chebi:35358		lincs	LSM-32487;	;formula	C24H24N4O2S
chebi:113552				4-oxo-1-benzopyran-2-carboxylic acid		RVMGXWBCQGAWBR-UHFFFAOYSA-N	190.153	C10H6O4	C1=CC=C2C(=C1)C(=O)C=C(O2)C(=O)O	InChI=1S/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)				lincs	LSM-24977;	;formula	C10H6O4
chebi:29128				thymine glycol		GUKSGXOLJNWRLZ-UHFFFAOYSA-N	thymine glycol	5,6-dihydroxy-5-methyldihydropyrimidine-2,4(1H,3H)-dione	CC1(O)C(O)NC(=O)NC1=O	C5H8N2O4	160.12810	InChI=1S/C5H8N2O4/c1-5(11)2(8)6-4(10)7-3(5)9/h2,8,11H,1H3,(H2,6,7,9,10)				cas	2943-56-8;	;formula	C5H8N2O4
chebi:66024				1beta-hydroxy arbusculin A		(3aS,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidenedecahydronaphtho[1,2-b]furan-2(3H)-one	266.33280	InChI=1S/C15H22O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h9-12,16,18H,1,4-7H2,2-3H3/t9-,10+,11-,12+,14-,15+/m0/s1	LVABKRFKENTQBT-SYPGZIFDSA-N	[H][C@@]12CC[C@@]3(C)[C@H](O)CC[C@@](C)(O)[C@]3([H])[C@@]1([H])OC(=O)C2=C	C15H22O4		chebi:37667		chemspider	4476767;	;pmid	18409040	22803366;	;formula	C15H22O4;	;reaxys	1247707
chebi:95472				2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		C33H31FN2O7S	BHEWHBNGLCOXBN-VNUFNPPTSA-N	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6	InChI=1S/C33H31FN2O7S/c34-22-8-13-27(14-9-22)44(39,40)36-23-10-15-30-28(16-23)29-17-26(42-31(20-37)33(29)43-30)18-32(38)35-19-21-6-11-25(12-7-21)41-24-4-2-1-3-5-24/h1-16,26,29,31,33,36-37H,17-20H2,(H,35,38)/t26-,29+,31+,33-/m1/s1	618.674		chebi:35618		lincs	LSM-6851;	;formula	C33H31FN2O7S
chebi:113002				LSM-24412		430.547	MBIKWKCJOBYLIT-UHFFFAOYSA-N	COC(=O)CSC1=NC=NC2=C1SC3=NC(=C4CCCCC4=C23)N5CCOCC5	InChI=1S/C20H22N4O3S2/c1-26-14(25)10-28-20-17-16(21-11-22-20)15-12-4-2-3-5-13(12)18(23-19(15)29-17)24-6-8-27-9-7-24/h11H,2-10H2,1H3	C20H22N4O3S2				lincs	LSM-24412;	;formula	C20H22N4O3S2
chebi:82447				2,6-Dichloro-para-phenylenediamine		177.03100	InChI=1S/C6H6Cl2N2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,9-10H2	2,6-Dichloro-1,4-benzenediamine	HQCHAOKWWKLXQH-UHFFFAOYSA-N	Nc1cc(Cl)c(N)c(Cl)c1	C6H6Cl2N2		chebi:23697		cas	609-20-1;	;kegg	C19399;	;formula	C6H6Cl2N2
chebi:111964				N-[(4R,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)COC)C	KQGPOQXVBLOFLH-QINHECLXSA-N	485.596	C22H35N3O7S	InChI=1S/C22H35N3O7S/c1-7-33(28,29)23-17-8-9-19-18(10-17)22(27)24(4)12-20(31-6)15(2)11-25(16(3)13-32-19)21(26)14-30-5/h8-10,15-16,20,23H,7,11-14H2,1-6H3/t15-,16-,20+/m1/s1		chebi:24995		lincs	LSM-23377;	;formula	C22H35N3O7S
chebi:85708				diacylglycerol 40:7		DG(40:7)	[*]OCC(CO[*])O[*]	diacylglycerol (40:7)	667.0129	C43H70O5		chebi:18035		formula	C43H70O5
chebi:107789				5-(2-furanyl)-2-[(2-phenylanilino)methylidene]cyclohexane-1,3-dione		C23H19NO3	C1C(CC(=O)/C(=C\\NC2=CC=CC=C2C3=CC=CC=C3)/C1=O)C4=CC=CO4	InChI=1S/C23H19NO3/c25-21-13-17(23-11-6-12-27-23)14-22(26)19(21)15-24-20-10-5-4-9-18(20)16-7-2-1-3-8-16/h1-12,15,17,24H,13-14H2/b19-15-	357.403	ADYXMVASDKFVMG-CYVLTUHYSA-N				lincs	LSM-19166;	;formula	C23H19NO3
chebi:105516				N-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methylamino]phenyl]acetamide		CC(=O)NC1=CC=C(C=C1)NC=C2C(=O)NC(=O)N(C2=O)CCC3=CC(=C(C=C3)OC)OC	C23H24N4O6	YIYRLFJOQLGDMQ-UHFFFAOYSA-N	InChI=1S/C23H24N4O6/c1-14(28)25-17-7-5-16(6-8-17)24-13-18-21(29)26-23(31)27(22(18)30)11-10-15-4-9-19(32-2)20(12-15)33-3/h4-9,12-13,24H,10-11H2,1-3H3,(H,25,28)(H,26,29,31)	452.461		chebi:13248	chebi:22160		lincs	LSM-16879;	;formula	C23H24N4O6
chebi:79350				xi-progoitrin		1-S-[(1Z)-3-hydroxy-N-(sulfooxy)pent-4-enimidoyl]-1-thio-beta-D-glucopyranose	LHAVWGNSJBYOAH-KIKSCADISA-N	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\S(O)(=O)=O)/CC(C=C)O	InChI=1S/C11H19NO9S2/c1-2-5(14)3-7(12-23(18,19)20)22-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7-/t5?,6-,8-,9+,10-,11+/m1/s1	C11H19NO9S2	373.402		chebi:35681	chebi:79348		formula	C11H19NO9S2
chebi:59354				(3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid		(3E)-4-(2-Hydroxyphenyl)-2-oxobut-3-enoate	InChI=1S/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)/b6-5+	192.16810	HMXOGGUFCBUALL-AATRIKPKSA-N	2-Hydroxybenzalpyruvate	ortho-Hydroxybenzalpyruvate	OC(=O)C(=O)\\C=C\\c1ccccc1O	C10H8O4	(3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid	4-(2-Hydroxyphenyl)-2-oxo-3-butenoic acid		chebi:35910		cas	90293-62-2;	;drugbank	DB08636;	;kegg	C06203;	;beilstein	2692063;	;formula	C10H8O4
chebi:52817				dilC18(5)(1+)		860.45220	2-[5-(3,3-dimethyl-1-octadecyl-1,3-dihydro-2H-indol-2-ylidene)penta-1,3-dien-1-yl]-3,3-dimethyl-1-octadecyl-3H-indolium	InChI=1S/C61H99N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-52-62-56-48-42-40-46-54(56)60(3,4)58(62)50-38-37-39-51-59-61(5,6)55-47-41-43-49-57(55)63(59)53-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h37-43,46-51H,7-36,44-45,52-53H2,1-6H3/q+1	JLLQMAQKNZBSAI-UHFFFAOYSA-N	[H]C(=C([H])C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C	C61H99N2		chebi:37989		formula	C61H99N2
chebi:27705		chebi:10538	chebi:23606		delta-carotene		536.87264	C40H56	InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+	epsilon,psi-carotene	WGIYGODPCLMGQH-BXOLYSJBSA-N	CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1C(C)=CCCC1(C)C				cas	472-92-4;	;beilstein	1896231;	;kegg	C08586;	;knapsack	C00003766;	;formula	C40H56
chebi:72589				1-elaidoyl-sn-glycero-3-phosphocholine		(2R)-2-hydroxy-3-[(9E)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12+/t25-/m1/s1	YAMUFBLWGFFICM-ZOGNMOHXSA-N	521.66730	C26H52NO7P	[H][C@@](O)(COC(=O)CCCCCCC\\C=C\\CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	(2R)-2-hydroxy-3-[(9E)-octadec-9-enoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate	(4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide		chebi:64566		pdbechem	LSC;	;pmid	22395072;	;formula	C26H52NO7P
chebi:51558				sodium tetrabromoaurate		PMPPMRNISYJZFW-UHFFFAOYSA-J	[Na+].Br[Au-](Br)(Br)Br	sodium tetrabromoaurate(1-)	sodium gold bromide	sodium tetrabromidoaurate(III)	sodium tetrabromoaurate(III)	sodium tetrabromidoaurate(1-)	AuBr4Na	539.57232	InChI=1S/Au.4BrH.Na/h;4*1H;/q+3;;;;;+1/p-4	Na[AuBr4]				cas	52495-41-7;	;gmelin	168091;	;formula	AuBr4Na
chebi:35987				diamino acid				chebi:33709		formula	
chebi:97873				2-[(2S,4aR,12aS)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-piperidin-1-ylethyl)acetamide		InChI=1S/C29H37FN4O6S/c1-33-25-10-9-22(18-28(35)31-12-15-34-13-3-2-4-14-34)40-27(25)19-39-26-11-8-21(17-24(26)29(33)36)32-41(37,38)23-7-5-6-20(30)16-23/h5-8,11,16-17,22,25,27,32H,2-4,9-10,12-15,18-19H2,1H3,(H,31,35)/t22-,25+,27+/m0/s1	TUUZOQPHVDGSNW-GEWUYGHSSA-N	588.693	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)F)CC(=O)NCCN5CCCCC5	C29H37FN4O6S		chebi:35358		lincs	LSM-9252;	;formula	C29H37FN4O6S
chebi:29586				Gardneral		InChI=1S/C20H22N2O2/c1-3-11-9-22-18-8-15-13-5-4-12(24-2)6-17(13)21-20(15)19(22)7-14(11)16(18)10-23/h3-6,10,14,16,18-19,21H,7-9H2,1-2H3/b11-3-/t14-,16?,18-,19-/m0/s1	C20H22N2O2	FYFYFFSSNSDDOY-DINRHSDHSA-N	COc1ccc2c3C[C@H]4C(C=O)[C@H]5C[C@H](N4C\\C5=C\\C)c3[nH]c2c1	Gardneral	322.402				kegg	C12072;	;formula	C20H22N2O2
chebi:3082		chebi:101354		betaxolol		betaxolol	betaxololum	NWIUTZDMDHAVTP-UHFFFAOYSA-N	C18H29NO3	1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol	1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-2-propanol	CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1	1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol	InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3	307.42780		chebi:35533		wikipedia	Betaxolol;	;beilstein	1991268;	;lincs	LSM-1255;	;kegg	D07526	C06849;	;hmdb	HMDB14341;	;formula	307.42780	C18H29NO3;	;patent	US4252984	DE2649605;	;cas	63659-18-7;	;drugbank	DB00195;	;reaxys	1991268;	;pmid	15993593	1865331	2569884	14971904	1361581	10891117
chebi:132347				triptonolide		326.387	MHZZHUMKOAYLPH-QRWLVFNGSA-N	C20H22O4	InChI=1S/C20H22O4/c1-10(2)11-4-5-14-17(18(11)22)16(21)8-15-13-9-24-19(23)12(13)6-7-20(14,15)3/h4-5,10,15,22H,6-9H2,1-3H3/t15-,20+/m1/s1	O1CC=2[C@@]3([C@@](CCC2C1=O)(C=4C(C(C3)=O)=C(O)C(=CC4)C(C)C)C)[H]	(3bR,9bS)-6-hydroxy-9b-methyl-7-(propan-2-yl)-3,3b,4,9b,10,11-hexahydrophenanthro[1,2-c]furan-1,5-dione		chebi:37581	chebi:36130	chebi:76224		reaxys	7440891;	;formula	C20H22O4;	;pmid	7304185
chebi:29616				abieta-8(14),12-diene		ASPVQUYRFYUDSC-CMKODMSKSA-N	abieta-8(14),12-diene	C20H32	272.46808	InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,13-14,17-18H,6,8-12H2,1-5H3/t17-,18-,20+/m0/s1	[H][C@]12CC=C(C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C)C(C)C	Levopimaradiene		chebi:50072		cas	122712-77-0;	;beilstein	3131200;	;kegg	C11879;	;formula	C20H32
chebi:34988				sulmazole		2-[2-methoxy-4-(methylsulfinyl)phenyl]-3H-imidazo[4,5-b]pyridine	2-[2-methoxy-4-(methylsulfinyl)phenyl]-1H-imidazo[4,5-b]pyridine	C14H13N3O2S	sulmazol	sulmazole	sulmazolum	287.33700	XMFCOYRWYYXZMY-UHFFFAOYSA-N	COc1cc(ccc1-c1nc2ncccc2[nH]1)S(C)=O	InChI=1S/C14H13N3O2S/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8H,1-2H3,(H,15,16,17)				cas	73384-60-8;	;patent	US3985891	NL7401254;	;lincs	LSM-4362;	;kegg	C13749;	;formula	C14H13N3O2S
chebi:108202				[4-[(2-bromophenoxy)methyl]phenyl]-(1-piperidinyl)methanone		C1CCN(CC1)C(=O)C2=CC=C(C=C2)COC3=CC=CC=C3Br	374.272	ZZLYSPCQPXRIKW-UHFFFAOYSA-N	C19H20BrNO2	InChI=1S/C19H20BrNO2/c20-17-6-2-3-7-18(17)23-14-15-8-10-16(11-9-15)19(22)21-12-4-1-5-13-21/h2-3,6-11H,1,4-5,12-14H2		chebi:22702		lincs	LSM-19579;	;formula	C19H20BrNO2
chebi:43978				trifluoro-L-methionine		N[C@@H](CCSC(F)(F)F)C(O)=O	trifluoro-L-methionine	C5H8F3NO2S	2-AMINO-4-TRIFLUOROMETHYLSULFANYL-BUTYRIC ACID	203.18300	trifluoromethionine	YLJLTSVBCXYTQK-VKHMYHEASA-N	InChI=1S/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1		chebi:83822		drugbank	DB03799;	;pdbechem	MF3;	;pmid	21676903	19910163	11353620	22110087;	;formula	C5H8F3NO2S;	;reaxys	6967050
chebi:84033				fosetyl-Al		Fosetyl-aluminium	InChI=1S/3C2H7O3P.Al/c3*1-2-5-6(3)4;/h3*6H,2H2,1H3,(H,3,4);/q;;;+3/p-3	Phosphonic acid monoethyl ester aluminum salt	[Al+3].CCOP([O-])=O.CCOP([O-])=O.CCOP([O-])=O	C6H18AlO9P3	354.10450	aluminium tris(ethyl phosphonate)	Phosethyl Al	Aluminum tris(O-ethylphosphonate)	Aluminum tris(O-ethyl phosphonate)	Phosethyl aluminum	Aluminium phosethyl	ZKZMJOFIHHZSRW-UHFFFAOYSA-K				pesticides	fosetyl-aluminium;	;formula	C6H18AlO9P3;	;cas	39148-24-8;	;patent	NZ583584	EP2319323;	;agr	IND500602767;	;pmid	24361796	20352944	17390852;	;reaxys	8162646
chebi:64888				(S)-malyl alpha-D-glucosaminide		InChI=1S/C10H17NO9/c11-6-8(16)7(15)4(2-12)20-10(6)19-3(9(17)18)1-5(13)14/h3-4,6-8,10,12,15-16H,1-2,11H2,(H,13,14)(H,17,18)/t3-,4+,6+,7+,8+,10-/m0/s1	C10H17NO9	alpha-D-GlcN-L-Mal	malyl-D-glucosamine	DFSUVSNIIHLGAX-NKQVSKEESA-N	295.24330	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O	GlcN-Mal		chebi:35373		metacyc	CPD8J2-2;	;formula	C10H17NO9;	;reaxys	21732761
chebi:105282				N,N,4-trimethyl-2-[(1-oxo-3-phenylprop-2-enyl)amino]-5-thiazolecarboxamide		JBQYUENBTAYOTN-UHFFFAOYSA-N	C16H17N3O2S	CC1=C(SC(=N1)NC(=O)C=CC2=CC=CC=C2)C(=O)N(C)C	315.392	InChI=1S/C16H17N3O2S/c1-11-14(15(21)19(2)3)22-16(17-11)18-13(20)10-9-12-7-5-4-6-8-12/h4-10H,1-3H3,(H,17,18,20)		chebi:23247		lincs	LSM-16645;	;formula	C16H17N3O2S
chebi:78958				ascr#20		SNWMNYQPRXIDAR-ORDFZIBCSA-N	11R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-dodecanoic acid	InChI=1S/C18H34O6/c1-13(23-18-16(20)12-15(19)14(2)24-18)10-8-6-4-3-5-7-9-11-17(21)22/h13-16,18-20H,3-12H2,1-2H3,(H,21,22)/t13-,14+,15-,16-,18-/m1/s1	11R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-lauric acid	C18H34O6	(11R)-11-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]lauric acid	C[C@H](CCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	346.45900	(11R)-11-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]dodecanoic acid		chebi:25384		cas	1355681-57-0;	;smid	ascr%2320%0D;	;pmid	22239548	22503501;	;formula	C18H34O6;	;reaxys	22233413
chebi:111255				1-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)thiourea		GSCBKQRAURNVKC-UHFFFAOYSA-N	C15H12N4O2S2	C1OC2=C(O1)C=C(C=C2)CNC(=S)NC3=CC4=NSN=C4C=C3	344.414	InChI=1S/C15H12N4O2S2/c22-15(17-10-2-3-11-12(6-10)19-23-18-11)16-7-9-1-4-13-14(5-9)21-8-20-13/h1-6H,7-8H2,(H2,16,17,22)				lincs	LSM-22711;	;formula	C15H12N4O2S2
chebi:81916				Endothal-disodium		230.12570	XRHVZWWRFMCBAZ-UHFFFAOYSA-L	[Na+].[Na+].[O-]C(=O)C1C2CCC(O2)C1C([O-])=O	InChI=1S/C8H10O5.2Na/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;;/h3-6H,1-2H2,(H,9,10)(H,11,12);;/q;2*+1/p-2	C8H8Na2O5				cas	129-67-9;	;kegg	C18724;	;formula	C8H8Na2O5
chebi:35043				UR-12947		563.736	MEZPFQCSPHLLNE-NRFANRHFSA-N	InChI=1S/C26H37N5O5S2/c1-17(2)22-23(37-26(29-22)31-14-10-19(11-15-31)18-8-12-27-13-9-18)24(32)28-16-21(25(33)34)30-38(35,36)20-6-4-3-5-7-20/h3-7,17-19,21,27,30H,8-16H2,1-2H3,(H,28,32)(H,33,34)/t21-/m0/s1	CC(C)c1nc(sc1C(=O)NC[C@H](NS(=O)(=O)c1ccccc1)C(O)=O)N1CCC(CC1)C1CCNCC1	UR-12947	C26H37N5O5S2				cas	718595-27-8;	;kegg	C14125;	;formula	C26H37N5O5S2
chebi:20838				9-ribosylzeatin		ribosylzeatin	C15H21N5O5	CC(CO)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1	N-(4-hydroxy-3-methylbut-2-en-1-yl)adenosine	zeatin riboside	351.35770	N-(4-hydroxy-3-methyl-2-butenyl)adenosine	GOSWTRUMMSCNCW-SDBHATRESA-N		chebi:22260		cas	28542-78-1;	;reaxys	1044889;	;formula	C15H21N5O5
chebi:110569				N-[(5S,6S,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C27H34FN3O6	SKGDHEHUMDACHN-LLJLJFOGSA-N	InChI=1S/C27H34FN3O6/c1-17-13-31(27(34)20-8-6-7-9-22(20)28)18(2)15-37-23-12-19(29-25(32)16-35-4)10-11-21(23)26(33)30(3)14-24(17)36-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,29,32)/t17-,18-,24+/m0/s1	515.575	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3F		chebi:24995		lincs	LSM-22014;	;formula	C27H34FN3O6
chebi:107331				[(2S,4S)-4-(1-benzothiophen-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-[4-(phenylmethyl)-1-piperazinyl]methanone		C33H34N2O4S	C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=C[C@H](C[C@H](O3)OCC4=CC=C(C=C4)CO)C5=CSC6=CC=CC=C65	PTTHOVHGPPERMY-ZUKKLESISA-N	554.701	InChI=1S/C33H34N2O4S/c36-21-25-10-12-26(13-11-25)22-38-32-19-27(29-23-40-31-9-5-4-8-28(29)31)18-30(39-32)33(37)35-16-14-34(15-17-35)20-24-6-2-1-3-7-24/h1-13,18,23,27,32,36H,14-17,19-22H2/t27-,32+/m1/s1				lincs	LSM-18685;	;formula	C33H34N2O4S
chebi:86645				Guaiacol acetate		CC(=O)OC1=CC=CC=C1OC	C9H10O3	BHJHPYFAYGAPLS-UHFFFAOYSA-N	166.06299417999998	InChI=1S/C9H10O3/c1-7(10)12-9-6-4-3-5-8(9)11-2/h3-6H,1-2H3		chebi:36054		formula	C9H10O3
chebi:96342				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		YAZCQYURBLEIHO-MRJKTFCFSA-N	InChI=1S/C29H39N5O3/c1-22-17-33(23(2)20-35)29(36)10-7-15-34-27(16-30-31-34)21-37-28(22)19-32(3)18-24-11-13-26(14-12-24)25-8-5-4-6-9-25/h4-6,8-9,11-14,16,22-23,28,35H,7,10,15,17-21H2,1-3H3/t22-,23-,28+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO	505.653	C29H39N5O3		chebi:24995		lincs	LSM-7721;	;formula	C29H39N5O3
chebi:36502				(2E,4E)-5-carboxypenta-2,4-dienoate		141.10150	OC(=O)\\C=C\\C=C\\C([O-])=O	(2E,4E)-5-carboxypenta-2,4-dienoate	TXXHDPDFNKHHGW-ZPUQHVIOSA-M	C6H5O4	InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-1/b3-1+,4-2+		chebi:35695		formula	C6H5O4
chebi:35052				Zindoxifene		KSZGVNZSUJHOJA-UHFFFAOYSA-N	Zindoxifene	C21H21NO4	InChI=1S/C21H21NO4/c1-5-22-20-11-10-18(26-15(4)24)12-19(20)13(2)21(22)16-6-8-17(9-7-16)25-14(3)23/h6-12H,5H2,1-4H3	CCn1c(c(C)c2cc(OC(C)=O)ccc12)-c1ccc(OC(C)=O)cc1	351.397				cas	86111-26-4;	;kegg	C14745;	;formula	C21H21NO4
chebi:3084		chebi:506520		bethanechol		Bethanechol	CC(C[N+](C)(C)C)OC(N)=O	C7H17N2O2	carbamyl-beta-methylcholine	amidopropyldimethylbetaine	(2-hydroxypropyl)trimethylammonium carbamate	NZUPCNDJBJXXRF-UHFFFAOYSA-O	161.22150	2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium	carbamoyl-beta-methylcholine	InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1	2-carbamoyloxypropyl-trimethylazanium		chebi:23003	chebi:35267		cas	674-38-4;	;lincs	LSM-5196;	;kegg	C06850;	;formula	161.22150	C7H17N2O2;	;beilstein	1773706;	;drugbank	DB01019;	;pmid	17889543
chebi:16352		chebi:684	chebi:11296	chebi:19094		4-hydroxy-1-pyrroline-2-carboxylic acid		129.11402	1-Pyrroline-4-hydroxy-2-carboxylate	3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylic acid	C5H7NO3	AOMLMYXPXUTBQH-UHFFFAOYSA-N	OC1CN=C(C1)C(O)=O	InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)	4-hydroxy-1-pyrroline-2-carboxylic acid		chebi:19098		beilstein	471742;	;kegg	C04282;	;hmdb	HMDB02234;	;formula	C5H7NO3
chebi:126262				2-[(2S,4aS,12aR)-8-[[(3,4-difluoroanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide		CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC(=C(C=C4)F)F)CC(=O)NCC5=CC=CC=C5OC	C31H32F2N4O6	GFNSWXFTZDIFMO-QLADTWODSA-N	594.607	InChI=1S/C31H32F2N4O6/c1-37-25-11-9-21(15-29(38)34-16-18-5-3-4-6-26(18)41-2)43-28(25)17-42-27-12-8-19(13-22(27)30(37)39)35-31(40)36-20-7-10-23(32)24(33)14-20/h3-8,10,12-14,21,25,28H,9,11,15-17H2,1-2H3,(H,34,38)(H2,35,36,40)/t21-,25-,28-/m0/s1				lincs	LSM-37828;	;formula	C31H32F2N4O6
chebi:121479				N-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-2-[(6-methyl-1H-benzimidazol-2-yl)thio]acetamide		GANKKCSDAXWCPT-UHFFFAOYSA-N	CC1=CC2=C(C=C1)N=C(N2)SCC(=O)NC3=C(N(N(C3=O)C4=CC=CC=C4)C)C	407.491	InChI=1S/C21H21N5O2S/c1-13-9-10-16-17(11-13)23-21(22-16)29-12-18(27)24-19-14(2)25(3)26(20(19)28)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,22,23)(H,24,27)	C21H21N5O2S				lincs	LSM-32922;	;formula	C21H21N5O2S
chebi:47280				3-(5-bromouracil-1-yl)-L-alanine		2-AMINO-3-(5-BROMO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID	278.06024	C7H8BrN3O4	InChI=1S/C7H8BrN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1	3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine	[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])n1c([H])c(Br)c(=O)n([H])c1=O	AEKIJKSVXKWGRJ-BYPYZUCNSA-N		chebi:83822		pdbechem	BWD;	;formula	C7H8BrN3O4
chebi:72015				N-tetradecanoylicosasphinganine		Cer(d20:0/14:0)	CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC	DHC-A 20:0/14:0	InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1	N-[(2S,3R)-1,3-dihydroxyicosan-2-yl]tetradecanamide	N-(tetradecanoyl)icosasphinganine	N-(myristoyl)eicosasphinganine	N-tetradecanoylicosadihydrosphingosine	539.91660	N-tetradecanoyleicosasphinganine	DLAWGLXYNHYFNK-JHOUSYSJSA-N	N-myristoyl-C20-sphinganine	C34H69NO3	N-(myristoyl)icosasphinganine	N-tetradecanoyl-C20-sphinganine		chebi:71984		formula	C34H69NO3
chebi:35044				Ulifloxacin		SUXQDLLXIBLQHW-UHFFFAOYSA-N	349.382	InChI=1S/C16H16FN3O3S/c1-8-20-11-7-12(19-4-2-18-3-5-19)10(17)6-9(11)14(21)13(16(22)23)15(20)24-8/h6-8,18H,2-5H2,1H3,(H,22,23)	NM 394	C16H16FN3O3S	Ulifloxacin	CC1Sc2c(C(O)=O)c(=O)c3cc(F)c(cc3n12)N1CCNCC1				cas	112984-60-8;	;kegg	C14492;	;formula	C16H16FN3O3S
chebi:120385				2-chloro-N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		C1C[C@@H]([C@H](O[C@H]1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CO)NS(=O)(=O)C3=CC=CC=C3Cl	QAKAPBFRRSNHFG-AYOQOUSVSA-N	C20H24Cl2N2O6S2	523.453	InChI=1S/C20H24Cl2N2O6S2/c21-14-5-8-16(9-6-14)31(26,27)23-12-11-15-7-10-18(19(13-25)30-15)24-32(28,29)20-4-2-1-3-17(20)22/h1-6,8-9,15,18-19,23-25H,7,10-13H2/t15-,18+,19-/m1/s1				lincs	LSM-31828;	;formula	C20H24Cl2N2O6S2
chebi:52857				S-sulfanylglutathione		N[C@@H](CCC(=O)N[C@@H](CSS)C(=O)NCC(O)=O)C(O)=O	S-Sulfanylglutathione	L-gamma-glutamyl-3-disulfanyl-L-alanylglycine	C10H17N3O6S2	L-gamma-glutamyl-3-dithio-L-alanylglycine	InChI=1S/C10H17N3O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1	QBOLVLBSUGJHGB-WDSKDSINSA-N	339.38800		chebi:47923		kegg	C17267;	;formula	C10H17N3O6S2
chebi:65894				F390C		methyl (4R,4aS)-4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4,9-dihydro-4aH-xanthene-4a-carboxylate	InChI=1S/C16H14O7/c1-22-15(21)16-9(3-2-4-12(16)19)14(20)13-10(18)5-8(7-17)6-11(13)23-16/h2-6,12,17-19H,7H2,1H3/t12-,16+/m1/s1	PMHCAQUSIVAZPO-WBMJQRKESA-N	318.27820	C16H14O7	COC(=O)[C@]12Oc3cc(CO)cc(O)c3C(=O)C1=CC=C[C@H]2O		chebi:51149	chebi:22743	chebi:25248		pmid	10784438	9711252;	;formula	C16H14O7;	;reaxys	8161679
chebi:91921				3,5-dimethylbenzoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester		C17H23NO2	InChI=1S/C17H23NO2/c1-11-6-12(2)8-13(7-11)17(19)20-16-9-14-4-5-15(10-16)18(14)3/h6-8,14-16H,4-5,9-10H2,1-3H3	HDDNYFLPWFSBLN-UHFFFAOYSA-N	273.371	CC1=CC(=CC(=C1)C(=O)OC2CC3CCC(C2)N3C)C		chebi:36054		lincs	LSM-1860;	;formula	C17H23NO2
chebi:7100				N-(methyl-1,2-thiazolin-5-ylidene)phenylacetamide		CN(C(=O)Cc1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)c1snc(C)c1Cl	InChI=1S/C20H16ClF3N2O2S/c1-12-18(21)19(29-25-12)26(2)17(27)11-13-3-7-15(8-4-13)28-16-9-5-14(6-10-16)20(22,23)24/h3-10H,11H2,1-2H3	ITOPA	C20H16ClF3N2O2S	440.868	AWUHASQZSYOAQH-UHFFFAOYSA-N	N-(Methylisothiazolin-5-ylidene)phenylacetamide				kegg	C10951;	;formula	C20H16ClF3N2O2S
chebi:129897				LSM-41448		NYIRBEWLHVXNKD-SJBKTWHCSA-N	CCN(C[C@@H]1[C@@H]([C@H](N1)CO)C2=CC=C(C=C2)C=CC)C(=O)CN3CCOCC3	387.517	C22H33N3O3	InChI=1S/C22H33N3O3/c1-3-5-17-6-8-18(9-7-17)22-19(23-20(22)16-26)14-25(4-2)21(27)15-24-10-12-28-13-11-24/h3,5-9,19-20,22-23,26H,4,10-16H2,1-2H3/t19-,20-,22+/m1/s1				lincs	LSM-41448;	;formula	C22H33N3O3
chebi:63701				(-)-alpha-cuprenene		1-methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-1,3-diene	(-)-alpha-cuprenene	204.35110	InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,8H,5,7,9-11H2,1-4H3/t15-/m1/s1	CC1=CC=C(CC1)[C@@]1(C)CCCC1(C)C	DYQFFTPJVWEYMH-OAHLLOKOSA-N	C15H24				knapsack	C00036712;	;reaxys	8143778;	;formula	C15H24;	;pmid	20419721
chebi:61822				2-O-glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine		1-palmitoyl-2-glutaryl-glycerophosphocholine	CDZVJFRXJAUXPP-AREMUKBSSA-N	1-palmitoyl-2-glutaryl-sn-glycero-3-phosphocholine	609.72940	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)=O	PGPC	1-O-palmitoyl-2-O-glutaroyl-sn-glycero-3-phosphocholine	2-O-glutaryl-1-O-palmitoyl-sn-glycero-3-phosphocholine	(2R)-2-[(4-carboxybutanoyl)oxy]-3-(palmitoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	1-palmitoyl-2-glutaroyl-sn-glycero-3-phosphocholine	1-O-palmitoyl-2-O-glutaryl-sn-glycero-3-phosphocholine	C29H56NO10P	InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36)/t26-/m1/s1		chebi:57643		reaxys	9679963;	;formula	C29H56NO10P;	;pmid	17135656	14580708	11031211	16904371	20387820	20378846	12816958	19608875	10518567
chebi:83051				(10Z)-nonadec-10-enoic acid		(10Z)-nonadec-10-enoic acid	CCCCCCCC\\C=C/CCCCCCCCC(O)=O	BBOWBNGUEWHNQZ-KTKRTIGZSA-N	296.48790	InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h9-10H,2-8,11-18H2,1H3,(H,20,21)/b10-9-	C19H36O2		chebi:83050		hmdb	HMDB13622;	;formula	C19H36O2
chebi:87314				4-hydroxy-2-methylacetophenone		IAMNVCJECQWBLZ-UHFFFAOYSA-N	1-(4-hydroxy-2-methylphenyl)ethan-1-one	CC(=O)c1ccc(O)cc1C	C9H10O2	InChI=1S/C9H10O2/c1-6-5-8(11)3-4-9(6)7(2)10/h3-5,11H,1-2H3	150.17450	1-acetyl-4-hydroxy-2-methylbenzene		chebi:22187		cas	875-59-2;	;reaxys	2043591;	;formula	C9H10O2
chebi:45565				7-benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione		7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE	7-benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-1H-purine-2,6-dione	BDPX	354.40652	Cn1c2nc(N3CCNCC3)n(Cc3ccccc3)c2c(=O)n(C)c1=O	InChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3	QFSMMXJBEBXTJP-UHFFFAOYSA-N	C18H23N6O2				drugbank	DB08530;	;formula	C18H23N6O2
chebi:103279				LSM-14623		YAZSZKUPWYSKIW-SMMRIJLZSA-N	InChI=1S/C22H28N4O4S/c1-3-4-14-5-6-16-20-19(21(28)24-7-9-30-2)15(13-27)17(11-26(16)22(14)29)25(20)12-18-23-8-10-31-18/h3-6,8,10,15,17,19-20,27H,7,9,11-13H2,1-2H3,(H,24,28)/t15-,17-,19+,20+/m0/s1	444.549	C22H28N4O4S	CC=CC1=CC=C2[C@@H]3[C@@H]([C@H]([C@@H](N3CC4=NC=CS4)CN2C1=O)CO)C(=O)NCCOC		chebi:46770		lincs	LSM-14623;	;formula	C22H28N4O4S
chebi:71132				N-hexacosenoyl-1-O-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	1-O-O-beta-D-glucosyl-N-hexacosenoyl-15-methylhexadecasphing-4-enine	C49H93NO8		chebi:70815		formula	C49H93NO8
chebi:124510				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		C30H37N5O6	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	563.646	JBQLQJBKRILBSN-ZNFWPTJWSA-N	InChI=1S/C30H37N5O6/c1-18-13-35(20(3)16-36)30(38)22-7-6-8-23(31-29(37)24-11-19(2)32-34(24)5)28(22)41-27(18)15-33(4)14-21-9-10-25-26(12-21)40-17-39-25/h6-12,18,20,27,36H,13-17H2,1-5H3,(H,31,37)/t18-,20+,27-/m1/s1				lincs	LSM-35952;	;formula	C30H37N5O6
chebi:120448				N-(2-methoxyethyl)-4-[4-(2-methoxyethylsulfamoyl)phenyl]benzenesulfonamide		InChI=1S/C18H24N2O6S2/c1-25-13-11-19-27(21,22)17-7-3-15(4-8-17)16-5-9-18(10-6-16)28(23,24)20-12-14-26-2/h3-10,19-20H,11-14H2,1-2H3	C18H24N2O6S2	COCCNS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)NCCOC	428.526	OXWJAGUCBGEUKV-UHFFFAOYSA-N				lincs	LSM-31891;	;formula	C18H24N2O6S2
chebi:89153				PI(20:3(5Z,8Z,11Z)/16:0)		Phosphatidylinositol(20:3w9/16:0)	PIno(36:3)	PI(20:3/16:0)	InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h17-18,20,22,25,27,37,40-45,48-52H,3-16,19,21,23-24,26,28-36H2,1-2H3,(H,53,54)/b18-17-,22-20-,27-25-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	1-Meadoyl-2-palmitoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(20:3/16:0)	YTYJZGFQFJFVNA-QJAFZAPUSA-N	1-(5Z,8Z,11Z-Eicosatrienoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	PI(20:3n9/16:0)	Phosphatidylinositol(20:3n9/16:0)	Phosphatidylinositol(36:3)	C45H81O13P	[(2R)-2-(hexadecanoyloxy)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O	PIno(20:3n9/16:0)	861.092	PIno(20:3/16:0)	PI(20:3w9/16:0)	PIno(20:3w9/16:0)	PI(36:3)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09879;	;metacyc	Phosphatidylinositols;	;formula	C45H81O13P;	;pmid	20671299
chebi:116415				6-[4-[2-(4-morpholinyl)ethylamino]-1H-quinazolin-2-ylidene]-1-cyclohexa-2,4-dienone		InChI=1S/C20H22N4O2/c25-18-8-4-2-6-16(18)20-22-17-7-3-1-5-15(17)19(23-20)21-9-10-24-11-13-26-14-12-24/h1-8,22H,9-14H2,(H,21,23)	RHXFAMLRFSPTDN-UHFFFAOYSA-N	C20H22N4O2	C1COCCN1CCNC2=NC(=C3C=CC=CC3=O)NC4=CC=CC=C42	350.415				lincs	LSM-27869;	;formula	C20H22N4O2
chebi:22713				arenesulfonate oxoanion		arenesulfonates		chebi:33554		
chebi:96622				1-[[(4R,5S)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C23H27BrF3N3O5S	594.443	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO	YXMZKKBYJQSMSA-STXHMFSFSA-N	InChI=1S/C23H27BrF3N3O5S/c1-14-11-30(15(2)13-31)36(33,34)21-9-6-17(24)10-19(21)35-20(14)12-29(3)22(32)28-18-7-4-16(5-8-18)23(25,26)27/h4-10,14-15,20,31H,11-13H2,1-3H3,(H,28,32)/t14-,15-,20-/m1/s1				lincs	LSM-8001;	;formula	C23H27BrF3N3O5S
chebi:48200				griseusin B		ZALAFWZWSLVCID-VXUQJGMHSA-N	C22H22O10	446.40408	[(1R,3S,3'S,4'R,6'R)-4'-acetoxy-3',9-dihydroxy-6'-methyl-5,10-dioxo-3,3',4,4',5,5',6',10-octahydrospiro[naphtho[2,3-c]pyran-1,2'-pyran]-3-yl]acetic acid	InChI=1S/C22H22O10/c1-9-6-15(30-10(2)23)21(29)22(31-9)18-13(7-11(32-22)8-16(25)26)19(27)12-4-3-5-14(24)17(12)20(18)28/h3-5,9,11,15,21,24,29H,6-8H2,1-2H3,(H,25,26)/t9-,11+,15-,21+,22-/m1/s1	C[C@@H]1C[C@@H](OC(C)=O)[C@H](O)[C@]2(O1)O[C@H](CC(O)=O)CC1=C2C(=O)c2c(O)cccc2C1=O		chebi:48129	chebi:25830		beilstein	5184599;	;formula	C22H22O10
chebi:8632				Pteryxin		Pteryxin	InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m1/s1	C\\C=C(\\C)C(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)Oc2ccc3ccc(=O)oc3c12	386.396	LYUZYPKZQDYMEE-YRCPKEQFSA-N	C21H22O7				cas	13161-75-6;	;kegg	C09307;	;knapsack	C00002494;	;formula	C21H22O7
chebi:73551				2-thio-N(6)-(Delta(2)-isopentenyl)adenosine		2-thio-N(6)-(dimethylallyl)adenosine	N(6)-(dimethylallyl)-2-thioadenosine	367.42300	N-(3-methylbut-2-en-1-yl)-2-sulfanyladenosine	C15H21N5O4S	CC(C)=CCNc1nc(S)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O		chebi:82711		formula	C15H21N5O4S
chebi:37452		chebi:37428	chebi:18897		phenanthrene-1,2-diol		C14H10O2	210.22800	InChI=1S/C14H10O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,15-16H	HNMUTKMLCMUDSB-UHFFFAOYSA-N	phenanthrene-1,2-diol	Oc1ccc2c(ccc3ccccc23)c1O	1,2-dihydroxyphenanthrene		chebi:37453		beilstein	2579683;	;um-bbd_compid	c0546;	;formula	C14H10O2	210.22800
chebi:37747				L-allose		L-allo-hexose	L-allose	L-All	C6H12O6		chebi:37690		formula	C6H12O6
chebi:117983				N-[2-[(2S,5S,6S)-5-acetamido-6-(hydroxymethyl)-2-oxanyl]ethyl]cyclopropanecarboxamide		GIRVAELHWNMQPN-RWMBFGLXSA-N	CC(=O)N[C@H]1CC[C@H](O[C@@H]1CO)CCNC(=O)C2CC2	284.352	InChI=1S/C14H24N2O4/c1-9(18)16-12-5-4-11(20-13(12)8-17)6-7-15-14(19)10-2-3-10/h10-13,17H,2-8H2,1H3,(H,15,19)(H,16,18)/t11-,12-,13+/m0/s1	C14H24N2O4				lincs	LSM-29432;	;formula	C14H24N2O4
chebi:110820				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methylbenzenesulfonamide		C24H33N3O5S	InChI=1S/C24H33N3O5S/c1-16-7-6-8-20(11-16)33(29,30)26-19-9-10-21-22(12-19)32-15-18(3)25-13-17(2)23(31-5)14-27(4)24(21)28/h6-12,17-18,23,25-26H,13-15H2,1-5H3/t17-,18+,23-/m1/s1	475.603	XSBCZNRPWNAZBQ-IEGUWTFLSA-N	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)C)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-22264;	;formula	C24H33N3O5S
chebi:133791				2-hydroxybutyrates		2-hydroxybutyrate anions		chebi:76176		
chebi:53056				6-O-[alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]-O-acyl-1-phosphatidyl-1D-myo-inositol		6-O-[alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl]-O-acyl-1-phosphatidyl-1D-myo-inositols		chebi:53122		kegg	G00146
chebi:128513				N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-(4-morpholinyl)acetamide		PTHHJXYLCZQWJA-LMMKCTJWSA-N	C19H27N3O4	CC(=O)N1[C@@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CNC(=O)CN3CCOCC3	361.436	InChI=1S/C19H27N3O4/c1-14(24)22-16(11-20-18(25)12-21-7-9-26-10-8-21)19(17(22)13-23)15-5-3-2-4-6-15/h2-6,16-17,19,23H,7-13H2,1H3,(H,20,25)/t16-,17-,19+/m1/s1		chebi:22475		lincs	LSM-40067;	;formula	C19H27N3O4
chebi:107695				2-[[5-methyl-2-[4-(methylthio)phenyl]-4-oxazolyl]methylthio]-1-(4-morpholinyl)ethanone		InChI=1S/C18H22N2O3S2/c1-13-16(11-25-12-17(21)20-7-9-22-10-8-20)19-18(23-13)14-3-5-15(24-2)6-4-14/h3-6H,7-12H2,1-2H3	378.512	CC1=C(N=C(O1)C2=CC=C(C=C2)SC)CSCC(=O)N3CCOCC3	CYJJTSNMEGELMP-UHFFFAOYSA-N	C18H22N2O3S2				lincs	LSM-19074;	;formula	C18H22N2O3S2
chebi:106408				N-[(4R,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C25H38N4O5/c1-16-12-29(23(30)14-27(3)4)17(2)15-34-21-10-9-19(26-24(31)18-7-8-18)11-20(21)25(32)28(5)13-22(16)33-6/h9-11,16-18,22H,7-8,12-15H2,1-6H3,(H,26,31)/t16-,17+,22+/m0/s1	474.594	C25H38N4O5	JUIHLWHRNYURSY-GSHUGGBRSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C		chebi:24995		lincs	LSM-17767;	;formula	C25H38N4O5
chebi:95240				1-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea		ORCUQVZUTYUDHO-OWOAZTCBSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	585.522	InChI=1S/C30H34Cl2N4O4/c1-19-15-36(20(2)18-37)29(38)23-10-7-11-26(34-30(39)33-22-8-5-4-6-9-22)28(23)40-27(19)17-35(3)16-21-12-13-24(31)25(32)14-21/h4-14,19-20,27,37H,15-18H2,1-3H3,(H2,33,34,39)/t19-,20-,27+/m0/s1	C30H34Cl2N4O4				lincs	LSM-6560;	;formula	C30H34Cl2N4O4
chebi:28440		chebi:19400		(2,6-dihydroxyphenyl)acetate		2,6-Dihydroxyphenylacetate	Oc1cccc(O)c1CC([O-])=O	CROCAQYJJNCZQH-UHFFFAOYSA-M	C8H7O4	167.13878	InChI=1S/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1	(2,6-dihydroxyphenyl)acetate		chebi:36059		kegg	C06207;	;formula	C8H7O4
chebi:84255				4-hydroxy-5-methyl-6-heptadecylpyran-2-one		OQUNSAJGPYUYHA-UHFFFAOYSA-N	6-heptadecyl-4-hydroxy-5-methyl-2H-pyran-2-one	C23H40O3	4-hydroxy-5-methyl-6-heptadecylpyran-2-one	InChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(2)21(24)19-23(25)26-22/h19,24H,3-18H2,1-2H3	364.56190	CCCCCCCCCCCCCCCCCc1oc(=O)cc(O)c1C		chebi:75885		pmid	23615910;	;formula	C23H40O3
chebi:69692				(Z)-9-hydroxybenzo[c]oxepin-3(1H)-one		OMBMYWYFYLOVPT-UHFFFAOYSA-N	176.16870	C10H8O3	InChI=1S/C10H8O3/c11-9-3-1-2-7-4-5-10(12)13-6-8(7)9/h1-5,11H,6H2	Oc1cccc2C=CC(=O)OCc12				pmid	21942847;	;formula	C10H8O3
chebi:96090				(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C23H35N5O3	429.557	InChI=1S/C23H35N5O3/c1-18-12-28(19(2)16-29)23(30)10-7-11-27-14-21(24-25-27)17-31-22(18)15-26(3)13-20-8-5-4-6-9-20/h4-6,8-9,14,18-19,22,29H,7,10-13,15-17H2,1-3H3/t18-,19+,22+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3)N=N2)[C@@H](C)CO	AIVZVDBTBOXKNA-DXIQSLLYSA-N		chebi:24995		lincs	LSM-7469;	;formula	C23H35N5O3
chebi:23747				dihydrojasmonic acid				chebi:35871		
chebi:68190				Dihydroauroglaucin		C19H24O3	300.39210	InChI=1S/C19H24O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h6-10,12-13,21-22H,4-5,11H2,1-3H3/b7-6+,9-8+	CCC\\C=C\\C=C\\c1c(O)cc(CC=C(C)C)c(O)c1C=O	JXIPKNRBDKQMAN-BLHCBFLLSA-N	2-[(1E,3E)-hepta-1,3-dienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde				pmid	21667972;	;formula	C19H24O3
chebi:81554				Deoxymiroestrol		InChI=1S/C20H22O5/c1-19(2)12-6-20(24)7-13(22)15(16(12)18(20)23)11-8-25-14-5-9(21)3-4-10(14)17(11)19/h3-5,8,12,15-18,21,23-24H,6-7H2,1-2H3/t12-,15+,16+,17+,18+,20+/m0/s1	342.38570	C20H22O5	AZKZPXFWTQSDET-ZMNKABNMSA-N	CC1(C)[C@@H]2C[C@]3(O)CC(=O)[C@H]([C@@H]2[C@H]3O)C2=COc3cc(O)ccc3[C@@H]12				kegg	C18164;	;formula	C20H22O5
chebi:41650				beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp-(1->4)-beta-D-Glcp		CELLOTETRAOSE	YQOYPGXRGJBUOY-KDVIFMGPSA-N	InChI=1S/C24H42O22/c25-1-5-9(29)10(30)13(33)21(40-5)43-17-6(2-26)41-22(14(34)11(17)31)44-18-7(3-27)42-23(15(35)12(18)32)45-19-8(4-28)46-24(38,39)20(37)16(19)36/h5-23,25-39H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21+,22+,23+/m1/s1	682.57708	C24H42O22	[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]2([H])C([H])([H])O[H])O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]2([H])C([H])([H])O[H])O[C@]2([H])[C@]([H])(OC(O[H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]		chebi:62974		pdbechem	CTT;	;formula	C24H42O22
chebi:28782		chebi:22765	chebi:10372		gentianose		beta-D-fructofuranosyl beta-D-glucopyranosyl-(1->6)-alpha-D-glucopyranoside	MUPFEKGTMRGPLJ-WSCXOGSTSA-N	InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1	beta-D-Glcp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf	beta-D-fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside	OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	C18H32O16	504.43708	Gentianose	beta-D-Fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside				kegg	C08239;	;hmdb	HMDB34072;	;formula	C18H32O16;	;cas	25954-44-3;	;patent	US2011251068	EP2351484	WO2010047050;	;pmid	8588862	24257774	14935697;	;knapsack	C00001135;	;reaxys	99541
chebi:73674				carbamoyl adenylate(1-)		NC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12	CHSNPOFVFYPELH-KQYNXXCUSA-M	InChI=1S/C11H15N6O8P/c12-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(24-10)1-23-26(21,22)25-11(13)20/h2-4,6-7,10,18-19H,1H2,(H2,13,20)(H,21,22)(H2,12,14,15)/p-1/t4-,6-,7-,10-/m1/s1	carbamoyl adenylate	C11H14N6O8P	5'-O-[(carbamoyloxy)phosphinato]adenosine	389.23800				formula	C11H14N6O8P
chebi:80037				Tubulysin E		CCCC(=O)OCN([C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc1ccccc1)C(C)C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC	C42H63N5O9S	InChI=1S/C42H63N5O9S/c1-9-16-36(49)55-25-47(41(52)37(27(5)10-2)45-39(51)33-19-14-15-20-46(33)8)34(26(3)4)23-35(56-29(7)48)40-44-32(24-57-40)38(50)43-31(21-28(6)42(53)54)22-30-17-12-11-13-18-30/h11-13,17-18,24,26-28,31,33-35,37H,9-10,14-16,19-23,25H2,1-8H3,(H,43,50)(H,45,51)(H,53,54)/t27-,28-,31+,33+,34+,35+,37-/m0/s1	814.04300	SEIXESXDPXDGRK-CAPJTEJHSA-N		chebi:50477		kegg	C15705;	;knapsack	C00015656;	;formula	C42H63N5O9S
chebi:112756				2-(2-furanyl)-N-phenyl-3-imidazo[1,2-a]pyridinamine		InChI=1S/C17H13N3O/c1-2-7-13(8-3-1)18-17-16(14-9-6-12-21-14)19-15-10-4-5-11-20(15)17/h1-12,18H	SLWCTSPVYONLNO-UHFFFAOYSA-N	C1=CC=C(C=C1)NC2=C(N=C3N2C=CC=C3)C4=CC=CO4	275.305	C17H13N3O				lincs	LSM-24166;	;formula	C17H13N3O
chebi:114047				(2R)-2-[(4R,5R)-8-(3-cyclopentylprop-1-ynyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		LJUASEIATGHWBE-OTPAQWSUSA-N	C26H40N2O4S	476.674	CCCN(C)C[C@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CCC3CCCC3)[C@H](C)CO)C	InChI=1S/C26H40N2O4S/c1-5-15-27(4)18-25-20(2)17-28(21(3)19-29)33(30,31)26-14-13-23(16-24(26)32-25)12-8-11-22-9-6-7-10-22/h13-14,16,20-22,25,29H,5-7,9-11,15,17-19H2,1-4H3/t20-,21-,25+/m1/s1		chebi:35618		lincs	LSM-25479;	;formula	C26H40N2O4S
chebi:57247				6-deoxy-D-glucono-1,5-lactone		162.14060	(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-one	C[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C6H10O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-5,7-9H,1H3/t2-,3-,4+,5-/m1/s1	(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-one	C6H10O5	ZVAHHEYPLKVJSO-SQOUGZDYSA-N		chebi:57246		beilstein	7200602;	;formula	C6H10O5
chebi:96696				(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-2-[[methyl(5-pyrimidinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C25H33N5O3/c1-17(2)6-7-20-8-22-24(28-11-20)33-23(14-29(5)13-21-9-26-16-27-10-21)18(3)12-30(25(22)32)19(4)15-31/h8-11,16-19,23,31H,12-15H2,1-5H3/t18-,19-,23-/m0/s1	C25H33N5O3	451.562	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)C)O[C@H]1CN(C)CC3=CN=CN=C3)[C@@H](C)CO	KVTAKNNJYPDOHV-YDHSSHFGSA-N		chebi:35618		lincs	LSM-8075;	;formula	C25H33N5O3
chebi:128194				1-[(1S,2aS,8bS)-2-[(3-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone		IRGPAELJLNMAJN-OYRHQHFDSA-N	C1[C@@H]2[C@@H]([C@H](N2C(=O)C3=CC(=CC=C3)F)CO)C4=CC=CC=C4N1C(=O)CC5=CC=CC=C5	InChI=1S/C26H23FN2O3/c27-19-10-6-9-18(14-19)26(32)29-22-15-28(24(31)13-17-7-2-1-3-8-17)21-12-5-4-11-20(21)25(22)23(29)16-30/h1-12,14,22-23,25,30H,13,15-16H2/t22-,23-,25+/m1/s1	C26H23FN2O3	430.472				lincs	LSM-39749;	;formula	C26H23FN2O3
chebi:20747				6-oxocampestanol		416.67952	InChI=1S/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-25,29H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,27-,28-/m1/s1	NBJZGNFIZZWBOJ-JSHJXQBASA-N	(24R)-3beta-hydroxy-5alpha-ergostan-6-one	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C	C28H48O2	6-oxo-5alpha-campestan-3beta-ol		chebi:36883		beilstein	7415873;	;kegg	C15789;	;knapsack	C00007273;	;formula	C28H48O2;	;lipid_maps_instance	LMST01030133
chebi:62810				cis-heme d hydroxychlorin gamma-spirolactone methyl ester		HSOAODYTIXUNJD-PFHIRXQESA-N	{methyl 3-[(2RS,5'SR)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1(3,6).1(8,11).1(13,16)]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa(4)N(21'),N(22'),N(23'),N(24')]propanoatato(2-)}iron	InChI=1S/C35H34N4O5.Fe/c1-8-21-18(3)24-14-25-20(5)23(10-11-32(40)43-7)29(38-25)17-31-35(13-12-33(41)44-35)34(6,42)30(39-31)16-28-22(9-2)19(4)26(37-28)15-27(21)36-24;/h8-9,14-17,42H,1-2,10-13H2,3-7H3;/q-2;+2/t34-,35+;/m0./s1	COC(=O)CCc1c(C)c2=CC3=[N+]4C(=Cc5c(C)c(C=C)c6C=C7[N+]8=C(C=c1n2[Fe--]48n56)[C@]1(CCC(=O)O1)[C@@]7(C)O)C(C=C)=C3C	C35H34FeN4O5	646.51300		chebi:37581	chebi:25248		pmid	7663946;	;formula	C35H34FeN4O5
chebi:51693				(Z)-4-aminopent-3-en-2-one		CC(=O)\\C=C(\\C)N	C5H9NO	(3Z)-4-aminopent-3-en-2-one	InChI=1S/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3/b4-3-	99.13110	OSLAYKKXCYSJSF-ARJAWSKDSA-N		chebi:51692		beilstein	1699705;	;formula	C5H9NO
chebi:70467				(-)-dehydrodiconiferyl alcohol		358.38510	C20H22O6	InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m1/s1	KUSXBOZNRPQEON-GWKPYITFSA-N	COc1cc(ccc1O)[C@@H]1Oc2c(OC)cc(\\C=C\\CO)cc2[C@H]1CO	4-[(2R,3S)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol		chebi:91184		pmid	20939540;	;formula	C20H22O6
chebi:127757				N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide		C32H44N4O6S2	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	InChI=1S/C32H44N4O6S2/c1-23-19-36(24(2)22-37)32(38)28-18-27(34-44(39,40)31-9-7-17-43-31)10-11-29(28)42-25(3)8-5-6-16-41-30(23)21-35(4)20-26-12-14-33-15-13-26/h7,9-15,17-18,23-25,30,34,37H,5-6,8,16,19-22H2,1-4H3/t23-,24+,25-,30+/m1/s1	PUGQOLSXQKZMDA-ZXPXOXBPSA-N	644.848		chebi:24995		lincs	LSM-39314;	;formula	C32H44N4O6S2
chebi:88959				DG(20:1(11Z)/18:2(9Z,12Z)/0:0)		Diacylglycerol	Diglyceride	DAG(20:1/18:2)	(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z)-icos-11-enoate	InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,39,42H,3-11,13,15-16,20,22-38H2,1-2H3/b14-12-,19-17-,21-18-/t39-/m0/s1	DG(20:1/18:2)	C41H74O5	Diacylglycerol(20:1/18:2)	Diacylglycerol(20:1n9/18:2n6)	Diacylglycerol(20:1w9/18:2w6)	647.025	O(C[C@](CO)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])C(CCCCCCCCC/C=C\\CCCCCCCC)=O	YTBITHSVLHBAPO-OUXUMZNPSA-N	Diacylglycerol(38:3)	1-Eicosenoyl-2-linoleoyl-sn-glycerol	DG(20:1w9/18:2w6)	DAG(20:1n9/18:2n6)	DAG(20:1w9/18:2w6)	DAG(38:3)	DG(20:1n9/18:2n6)	DG(38:3)		chebi:18035		hmdb	HMDB07393;	;pmid	20671299;	;formula	C41H74O5
chebi:29913				nonaoxidodiiodate(4-)		nonaoxidodiiodate(4-)	InChI=1S/H4I2O9/c3-1(4,5)9-2(6,7,8,10-1)11-1/h(H2,3,4,5)(H2,6,7,8)/p-4	I2O9(4-)	tri-mu-oxido-bis(trioxidoiodate)(4-)	397.80354	I2O9	[O3I(mu-O)3IO3](4-)	RVYSMQOJSHVIJL-UHFFFAOYSA-J	[O-]I12([O-])(=O)OI([O-])([O-])(=O)(O1)O2				gmelin	328157;	;formula	I2O9
chebi:50223				(+)-dexrazoxane		InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1	C11H16N4O4	Dextrorazoxane	268.26930	(+)-1,2-Bis(3,5-dioxo-1-piperazinyl)propane	C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1	4,4'-(2S)-propane-1,2-diyldipiperazine-2,6-dione	dexrazoxano	dexrazoxanum	(+)-(S)-4,4'-Propylenedi-2,6-piperazinedione	dexrazoxane	BMKDZUISNHGIBY-ZETCQYMHSA-N		chebi:50225		wikipedia	Dexrazoxane;	;cas	24584-09-6;	;lincs	LSM-5248;	;kegg	D03730;	;formula	C11H16N4O4;	;beilstein	8441732	6658412;	;drugbank	DB00380
chebi:81750				Halosulfuron-methyl		C13H15ClN6O7S	InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)	COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1	FMGZEUWROYGLAY-UHFFFAOYSA-N	434.81200				cas	100784-20-1;	;kegg	C18442;	;formula	C13H15ClN6O7S
chebi:117137				N5,N5-dimethyl-2,1,3-benzoxadiazole-4,5-diamine		C8H10N4O	ZZSBFYCJHLWUNQ-UHFFFAOYSA-N	InChI=1S/C8H10N4O/c1-12(2)6-4-3-5-8(7(6)9)11-13-10-5/h3-4H,9H2,1-2H3	178.192	CN(C)C1=C(C2=NON=C2C=C1)N				lincs	LSM-28586;	;formula	C8H10N4O
chebi:89280				PG(18:0/22:5(7Z,10Z,13Z,16Z,19Z))		GPG(18:0/22:5)	Phosphatidylglycerol(18:0/22:5n3)	1-Stearoyl-2-docosapentaenoyl-sn-glycero-3-phosphoglycerol	PG(40:5)	C46H81O10P	825.105	1-Octadecanoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phospho-(1'-glycerol)	GPG(40:5)	PG(18:0/22:5w3)	Phosphatidylglycerol(40:5)	GPG(18:0/22:5n3)	C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	VERJFSNAZVEOPC-IFCQHGPPSA-N	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid	Phosphatidylglycerol(18:0/22:5w3)	InChI=1S/C46H81O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-/t43-,44+/m0/s1	Phosphatidylglycerol(18:0/22:5)	PG(18:0/22:5n3)	GPG(18:0/22:5w3)	PG(18:0/22:5)		chebi:17517		hmdb	HMDB10613;	;pmid	20671299;	;formula	C46H81O10P
chebi:77222				(6Z,9Z,12Z,15Z)-octadecatetraenoate		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC([O-])=O	(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate	(18:4n3)	C18:4(omega-3)(1-)	JIWBIWFOSCKQMA-LTKCOYKYSA-M	InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-,13-12-	stearidonate	275.40630	all-cis-octadeca-6,9,12,15-tetraenoate	C18H27O2	stearidonate (18:4n3)	(6Z,9Z,12Z,15Z)-octadecatetraenoate		chebi:78050		formula	C18H27O2
chebi:615597		chebi:51506		benzyl chloride		alpha-Chlorotoluene	omega-Chlorotoluene	Chlorure de benzyle	InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2	KCXMKQUNVWSEMD-UHFFFAOYSA-N	ClCc1ccccc1	Benzylchlorid	(chloromethyl)benzene	126.58318	alpha-Chlortoluol	C7H7Cl				wikipedia	Benzyl_chloride;	;beilstein	471308;	;kegg	C19167;	;hmdb	HMDB59882;	;formula	126.58318	C7H7Cl;	;cas	100-44-7;	;pmid	24559471;	;reaxys	471308
chebi:128462				LSM-40016		CN(C)CC(=O)N1CCCCN2[C@H](C1)[C@@H]([C@@H]2CO)C3=CC=C(C=C3)C=CC4=CC=CC=C4	C27H35N3O2	433.587	ZAHXKZOKOUSJMC-OBDYRVMHSA-N	InChI=1S/C27H35N3O2/c1-28(2)19-26(32)29-16-6-7-17-30-24(18-29)27(25(30)20-31)23-14-12-22(13-15-23)11-10-21-8-4-3-5-9-21/h3-5,8-15,24-25,27,31H,6-7,16-20H2,1-2H3/t24-,25+,27+/m1/s1				lincs	LSM-40016;	;formula	C27H35N3O2
chebi:67631				(-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5-tetramethoxy-7,9':7',9-diepoxy-4,8''-oxy-8,8'-sesquineolignan-7'',9''-diol		(1R,2S)-1-(3-hydroxy-2-methoxyphenyl)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol	QHRLSLOEICSBNJ-UOILNLDMSA-N	InChI=1S/C31H36O11/c1-36-23-10-16(8-9-21(23)33)28-19-14-41-29(20(19)15-40-28)17-11-24(37-2)31(25(12-17)38-3)42-26(13-32)27(35)18-6-5-7-22(34)30(18)39-4/h5-12,19-20,26-29,32-35H,13-15H2,1-4H3/t19-,20-,26+,27-,28+,29+/m1/s1	C31H36O11	584.61090	COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(O[C@@H](CO)[C@H](O)c2cccc(O)c2OC)c(OC)c1		chebi:15734	chebi:51681		pmid	21469695;	;formula	C31H36O11
chebi:4787				Enalkiren		COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1	Enalkiren	C35H56N6O6	656.857	KQXVERRYBYGQJZ-WRPDIKACSA-N	InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1	A 64662		chebi:16670		cas	113082-98-7;	;kegg	C07466	D03738;	;formula	C35H56N6O6
chebi:89791				2,6-Dimethylpyrazine		2,6-Dimethyl-Pyrazine	2,6-Dimethylparadiazine	InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3	3,5-Dimethylpyrazine	HJFZAYHYIWGLNL-UHFFFAOYSA-N	2,6-Dimethyl-1,4-diazine	2,6-Dimethylpiazine	FEMA 3273	108.141	2,6-dimethylpyrazine	C6H8N2	CC=1C=NC=C(C)N1				cas	108-50-9;	;wikipedia	2\,6-Dimethylpyrazine;	;hmdb	HMDB35248;	;pmid	21386183;	;formula	C6H8N2
chebi:133740				caffeic acid 3-sulfate(2-)		C9H6O7S	258.206	caffeate sulfate(2-)	(2E)-3-[4-hydroxy-3-(sulfonatooxy)phenyl]prop-2-enoate	O(C=1C=C(/C=C/C([O-])=O)C=CC1O)S([O-])(=O)=O	InChI=1S/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/p-2/b4-2+	caffeic acid sulfate	VWQNTRNACRFUCQ-DUXPYHPUSA-L		chebi:58958		formula	C9H6O7S
chebi:85675				3-phenylpropanoyl-CoA		InChI=1S/C30H44N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-7,16-17,19,23-25,29,40-41H,8-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/m1/s1	dihydrocinnamoyl-coenzyme A	3-phenylpropionyl-coenzyme A	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCc1ccccc1	899.69300	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-phenylpropanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl]dihydrogen diphosphate}	Phenylpropionyl-coenzyme A	3-phenylpropionyl-CoA	dihydrocinnamoyl-CoA	C30H44N7O17P3S	HYSDRCZPYSOWME-FUEUKBNZSA-N		chebi:17984		metacyc	CPD-503;	;cas	117411-09-3;	;reaxys	21852894;	;formula	C30H44N7O17P3S;	;pmid	22587726	20184857
chebi:123225				1-(2-phenylethyl)-4-([1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-2,6-dione		C1C(=O)N(C(=O)CN1C2=NC3=CC=CC=C3N4C2=NN=C4)CCC5=CC=CC=C5	SMWBUXZLLHGKHV-UHFFFAOYSA-N	386.407	C21H18N6O2	InChI=1S/C21H18N6O2/c28-18-12-25(13-19(29)26(18)11-10-15-6-2-1-3-7-15)20-21-24-22-14-27(21)17-9-5-4-8-16(17)23-20/h1-9,14H,10-13H2				lincs	LSM-34667;	;formula	C21H18N6O2
chebi:114831				N-(7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide		ULZRSQREYWUMAP-UHFFFAOYSA-N	InChI=1S/C18H13N5O/c24-16(14-9-5-2-6-10-14)20-17-21-18-19-12-11-15(23(18)22-17)13-7-3-1-4-8-13/h1-12H,(H,20,22,24)	315.329	C18H13N5O	C1=CC=C(C=C1)C2=CC=NC3=NC(=NN23)NC(=O)C4=CC=CC=C4				lincs	LSM-26293;	;formula	C18H13N5O
chebi:133297				Microcystin LF		O([C@]([C@](\\C(=C(\\C(=C(\\C1(N(C(=O)[C@@](N(C(=O)[C@]([C@@](N(C(=O)[C@@](N(C(=O)[C@](N(C(=O)C(N(C(=O)C(C([C@@](N(C(=O)C1(C([H])([H])[H])[H])[H])(C(O[H])=O)[H])([H])[H])([H])[H])C([H])([H])[H])=C([H])[H])[H])(C([H])([H])[H])[H])[H])(C(C(C([H])([H])[H])(C([H])([H])[H])[H])([H])[H])[H])[H])(C(O[H])=O)[H])(C([H])([H])[H])[H])[H])(C(C2=C(C(=C(C(=C2[H])[H])[H])[H])[H])([H])[H])[H])[H])[H])/[H])\\[H])/C([H])([H])[H])\\[H])(C([H])([H])[H])[H])(C(C3=C(C(=C(C(=C3[H])[H])[H])[H])[H])([H])[H])[H])C([H])([H])[H]	InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+/t31-,32?,33-,34+,38?,39+,40-,41-,42-,44+/m0/s1	C52H71N7O12	986.162	(5R,8S,11R,12S,15S,22R)-15-benzyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid InChI	FEVBMCJUKWWWBT-WMNGZLKISA-N		chebi:48041		pdbechem	101684217;	;formula	C52H71N7O12
chebi:101168				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		454.516	ALLGXHRZPBERLG-UUTHAWMKSA-N	C25H30N2O6	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)COC	InChI=1S/C25H30N2O6/c1-15(16-6-4-3-5-7-16)26-23(29)12-18-11-20-19-10-17(27-24(30)14-31-2)8-9-21(19)33-25(20)22(13-28)32-18/h3-10,15,18,20,22,25,28H,11-14H2,1-2H3,(H,26,29)(H,27,30)/t15-,18-,20-,22+,25+/m1/s1				lincs	LSM-12537;	;formula	C25H30N2O6
chebi:89262				DG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/0:0)		InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,37,40H,3-4,6,8-10,15-16,21-36H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-/t37-/m0/s1	DG(36:5)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	DAG(18:3w3/18:2w6)	DAG(36:5)	614.940	Diacylglycerol(18:3w3/18:2w6)	Diacylglycerol	Diglyceride	DG(18:3n3/18:2n6)	DG(18:3/18:2)	DG(18:3w3/18:2w6)	Diacylglycerol(18:3n3/18:2n6)	1-a-Linolenoyl-2-linoleoyl-sn-glycerol	DAG(18:3/18:2)	Diacylglycerol(36:5)	C39H66O5	1-alpha-Linolenoyl-2-linoleoyl-sn-glycerol	DAG(18:3n3/18:2n6)	Diacylglycerol(18:3/18:2)	JLNOLJTYJZCGLK-XSZFGFPMSA-N		chebi:18035		hmdb	HMDB07306;	;pmid	20671299;	;formula	C39H66O5
chebi:49150				(R)-alpha-campholenaldehyde		alpha-Campholenal	[H]C(=O)C[C@H]1CC=C(C)C1(C)C	152.23344	InChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3/t9-/m1/s1	[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde	C10H16O	(R)-2,2,3-Trimethyl-3-cyclopentene-1-acetaldehyde	OGCGGWYLHSJRFY-SECBINFHSA-N	(+)-campholenic aldehyde	(R)-(+)-campholenic aldehyde		chebi:48697		beilstein	2042103;	;cas	4501-58-0;	;formula	C10H16O
chebi:27758		chebi:1938		3,4-dihydroxybenzenesulfonic acid		190.17484	Oc1ccc(cc1O)S(O)(=O)=O	3,4-dihydroxybenzenesulfonic acid	C6H6O5S	InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)	LTPDITOEDOAWRU-UHFFFAOYSA-N	4-Sulfocatechol		chebi:26826		beilstein	2099722;	;kegg	C06674;	;formula	C6H6O5S;	;cas	7134-09-0;	;metacyc	CPD-10418;	;pmid	22770225;	;reaxys	2099722
chebi:66741				PF 1163B		C27H43NO5	InChI=1S/C27H43NO5/c1-4-5-6-10-24-15-12-21(2)9-7-8-11-26(30)28(3)25(27(31)33-24)20-22-13-16-23(17-14-22)32-19-18-29/h13-14,16-17,21,24-25,29H,4-12,15,18-20H2,1-3H3/t21-,24-,25+/m1/s1	CCCCC[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@@H](Cc2ccc(OCCO)cc2)C(=O)O1	PCRJJAXIHTZHNU-SDUSCBPUSA-N	(-)-PF 1163B	461.63400	(3S,10R,13R)-3-[4-(2-hydroxyethoxy)benzyl]-4,10-dimethyl-13-pentyl-1-oxa-4-azacyclotridecane-2,5-dione		chebi:35618	chebi:25105	chebi:24995		reaxys	8521076;	;formula	C27H43NO5;	;pmid	10724006	10724005	14572246	10695680
chebi:69158				pouoside H		InChI=1S/C38H60O12/c1-21(10-12-24(41)18-22(2)25(42)19-28-35(4,5)29(43)14-16-37(28,8)47)11-13-27-36(6,7)30(15-17-38(27,9)50-23(3)40)49-34-33(46)32(45)31(44)26(20-39)48-34/h10,14,16,18,24,26-28,30-34,39,41,44-47H,11-13,15,17,19-20H2,1-9H3/b21-10+,22-18+/t24-,26-,27+,28+,30+,31+,32+,33-,34+,37+,38+/m1/s1	708.87580	[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\\C(C)=C\\C[C@@H](O)\\C=C(/C)C(=O)C[C@@H]2[C@@](C)(O)C=CC(=O)C2(C)C)C1(C)C	C38H60O12	RVCBSKDHQLKQNF-UMLJRGLSSA-N				pmid	22148280;	;formula	C38H60O12
chebi:117980				2-[(2S,3R,6R)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		CCC(=O)N[C@@H]1C=C[C@H](O[C@@H]1CO)CC(=O)OC	InChI=1S/C12H19NO5/c1-3-11(15)13-9-5-4-8(6-12(16)17-2)18-10(9)7-14/h4-5,8-10,14H,3,6-7H2,1-2H3,(H,13,15)/t8-,9+,10+/m0/s1	C12H19NO5	FSRWVHNAALREIT-IVZWLZJFSA-N	257.283				lincs	LSM-29429;	;formula	C12H19NO5
chebi:120775				2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]thio]acetic acid propan-2-yl ester		NERMGOLFRVSVAQ-UHFFFAOYSA-N	InChI=1S/C17H24N4O2S/c1-11(2)23-14(22)10-24-16-20-19-15(21(16)18)12-6-8-13(9-7-12)17(3,4)5/h6-9,11H,10,18H2,1-5H3	CC(C)OC(=O)CSC1=NN=C(N1N)C2=CC=C(C=C2)C(C)(C)C	348.465	C17H24N4O2S				lincs	LSM-32217;	;formula	C17H24N4O2S
chebi:106216				N-[[(2S,3R)-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		C27H34FN3O5	OVFNTHNHZTZUMD-QZTZHPFYSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	499.575	InChI=1S/C27H34FN3O5/c1-17-14-31(18(2)16-32)27(34)22-12-20(21-6-4-5-7-23(21)28)13-29-25(22)36-24(17)15-30(3)26(33)19-8-10-35-11-9-19/h4-7,12-13,17-19,24,32H,8-11,14-16H2,1-3H3/t17-,18-,24-/m1/s1				lincs	LSM-17577;	;formula	C27H34FN3O5
chebi:117503				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C23H23F3N2O6	InChI=1S/C23H23F3N2O6/c1-32-20(30)10-15-9-17-16-8-14(6-7-18(16)34-21(17)19(11-29)33-15)28-22(31)27-13-4-2-12(3-5-13)23(24,25)26/h2-8,15,17,19,21,29H,9-11H2,1H3,(H2,27,28,31)/t15-,17-,19-,21+/m0/s1	COC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(F)(F)F	480.435	MSQUSFAFSKSPPL-WRGRXTPVSA-N				lincs	LSM-28952;	;formula	C23H23F3N2O6
chebi:76170				olefinic phospholipid		olefinic phospholipids		chebi:16247		formula	
chebi:110114				3-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide		580.697	InChI=1S/C30H36N4O6S/c1-20-17-34(21(2)19-35)30(37)26-15-24(22-10-9-11-23(14-22)29(36)32(3)4)16-31-28(26)40-27(20)18-33(5)41(38,39)25-12-7-6-8-13-25/h6-16,20-21,27,35H,17-19H2,1-5H3/t20-,21+,27-/m0/s1	C30H36N4O6S	GYMQUQFWPBAZQS-ISCCLHIJSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO				lincs	LSM-21541;	;formula	C30H36N4O6S
chebi:71983				C20 sphingosine(1+)		(2S,3R,4E)-1,3-dihydroxyicos-4-en-2-aminium	(2S,3R,4E)-1,3-dihydroxyeicos-4-en-2-aminium	HTJSZHKGNMXZJN-YIVRLKKSSA-O	328.55300	eicosasphingosine(1+)	eicosasphing-4-enine	icosasphing-4-enine(1+)	C20H42NO2	CCCCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])CO	InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h16-17,19-20,22-23H,2-15,18,21H2,1H3/p+1/b17-16+/t19-,20+/m0/s1	icosasphingosine(1+)		chebi:84410		formula	C20H42NO2
chebi:85330				dapdiamide A		CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)\\C=C\\C(N)=O)C(O)=O	C12H20N4O5	3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-L-alanyl-L-valine	InChI=1S/C12H20N4O5/c1-6(2)10(12(20)21)16-11(19)7(13)5-15-9(18)4-3-8(14)17/h3-4,6-7,10H,5,13H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)(H,20,21)/b4-3+/t7-,10-/m0/s1	300.31100	JAGLEOBXISHNNM-BRUQVKLWSA-N		chebi:51751	chebi:85331		metacyc	CPD-17539;	;reaxys	20499534;	;formula	C12H20N4O5;	;pmid	20945916	19807062	20041689	21520904
chebi:117861				N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C24H41N3O6S	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C	HNAHSZOZZNPVNF-XQQXVUDOSA-N	InChI=1S/C24H41N3O6S/c1-17-14-27(18(2)16-28)24(29)21-13-20(25-34(6,30)31)10-11-22(21)33-19(3)9-7-8-12-32-23(17)15-26(4)5/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18+,19+,23+/m1/s1	499.666		chebi:24995		lincs	LSM-29310;	;formula	C24H41N3O6S
chebi:102543				LSM-13890		559.621	RDYUFLZMPZQAJV-WZOHSFFVSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)CCC(F)(F)F)C4=CC=CC=C4N2C)[C@H](C)CO	InChI=1S/C30H36F3N3O4/c1-19-15-36(20(2)17-37)29(39)28-27(23-11-7-8-12-24(23)35(28)4)22-10-6-5-9-21(22)18-40-25(19)16-34(3)26(38)13-14-30(31,32)33/h5-12,19-20,25,37H,13-18H2,1-4H3/t19-,20+,25+/m0/s1	C30H36F3N3O4		chebi:46867		lincs	LSM-13890;	;formula	C30H36F3N3O4
chebi:49086				CDP-choline(1+)		RZZPDXZPRHQOCG-OJAKKHQRSA-O	C[N+](C)(C)CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O	489.33206	C14H27N4O11P2	cytidine 5'-(trihydrogen diphosphate), mono(2-(trimethylammonio)ethyl) ester	5'-O-[hydroxy({hydroxy[2-(trimethylammonio)ethoxy]phosphoryl}oxy)phosphoryl]cytidine	InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1		chebi:25604		beilstein	4169611;	;cas	1256-10-6;	;formula	C14H27N4O11P2
chebi:31047				10-carboxy-13-deoxycarminomycin		D-788-1	D788-1	543.51930	CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(O)=O	MMYTYGXIKKVLES-AGMCFEMXSA-N	InChI=1S/C27H29NO11/c1-3-27(37)8-13(39-14-7-11(28)21(30)9(2)38-14)16-17(20(27)26(35)36)25(34)18-19(24(16)33)23(32)15-10(22(18)31)5-4-6-12(15)29/h4-6,9,11,13-14,20-21,29-30,33-34,37H,3,7-8,28H2,1-2H3,(H,35,36)/t9-,11-,13-,14-,20-,21+,27+/m0/s1	C27H29NO11	D 788-1	(1R,2R,4S)-4-[(3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy]-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid		chebi:35868	chebi:25830		cas	97583-07-8;	;kegg	C12427;	;pmid	1880908	7490224	8436560	3700249	9098063;	;formula	C27H29NO11;	;metacyc	CPD-15739
chebi:81829				Benzofenap		JDWQITFHZOBBFE-UHFFFAOYSA-N	C22H20Cl2N2O3	InChI=1S/C22H20Cl2N2O3/c1-12-5-7-15(8-6-12)18(27)11-29-22-19(14(3)25-26(22)4)21(28)16-9-10-17(23)13(2)20(16)24/h5-10H,11H2,1-4H3	431.31200	Cc1nn(C)c(OCC(=O)c2ccc(C)cc2)c1C(=O)c1ccc(Cl)c(C)c1Cl		chebi:22187		cas	82692-44-2;	;kegg	C18555;	;formula	C22H20Cl2N2O3
chebi:88963				DG(20:1(11Z)/18:4(6Z,9Z,12Z,15Z)/0:0)		DAG(20:1n9/18:4n3)	DAG(20:1/18:4)	1-Eicosenoyl-2-stearidonoyl-sn-glycerol	Diglyceride	Diacylglycerol	Diacylglycerol(20:1/18:4)	DG(20:1n9/18:4n3)	DG(38:5)	C41H70O5	Diacylglycerol(38:5)	DG(20:1/18:4)	MPZCOUDYBXGVNA-WBTSYADVSA-N	DG(20:1w9/18:4w3)	DAG(38:5)	642.993	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,26,28,39,42H,3-5,7,9-11,13,15-16,20,22-25,27,29-38H2,1-2H3/b8-6-,14-12-,19-17-,21-18-,28-26-/t39-/m0/s1	DAG(20:1w9/18:4w3)	O(C[C@](CO)(OC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])C(CCCCCCCCC/C=C\\CCCCCCCC)=O	(2S)-3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (11Z)-icos-11-enoate	Diacylglycerol(20:1n9/18:4n3)	Diacylglycerol(20:1w9/18:4w3)		chebi:18035		hmdb	HMDB07396;	;pmid	20671299;	;formula	C41H70O5
chebi:125193				(3S,4S)-3-[4-(hydroxymethyl)phenyl]-2-[(2-methoxyphenyl)methyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione		InChI=1S/C34H29F3N2O4/c1-43-29-13-7-3-9-25(29)19-38-30(23-16-14-22(20-40)15-17-23)33(27-11-5-4-10-26(27)31(38)41)18-24-8-2-6-12-28(24)39(32(33)42)21-34(35,36)37/h2-17,30,40H,18-21H2,1H3/t30-,33-/m0/s1	C34H29F3N2O4	586.602	GXXRYUSAEABPFY-DITALETJSA-N	COC1=CC=CC=C1CN2[C@H]([C@]3(CC4=CC=CC=C4N(C3=O)CC(F)(F)F)C5=CC=CC=C5C2=O)C6=CC=C(C=C6)CO				lincs	LSM-36660;	;formula	C34H29F3N2O4
chebi:124334				1-[[(2S,3R)-9-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		C32H45N5O6	InChI=1S/C32H45N5O6/c1-21-18-37(22(2)20-38)30(39)17-23-16-26(34-31(40)33-24-8-6-5-7-9-24)12-15-28(23)43-29(21)19-36(3)32(41)35-25-10-13-27(42-4)14-11-25/h10-16,21-22,24,29,38H,5-9,17-20H2,1-4H3,(H,35,41)(H2,33,34,40)/t21-,22+,29-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	SMGQOPDVSHJVMI-UETOGOEVSA-N	595.731				lincs	LSM-35776;	;formula	C32H45N5O6
chebi:123309				3-[5-[anilino(oxo)methyl]-2-furanyl]-2-thiophenecarboxylic acid methyl ester		RLESMLWWGMYSAV-UHFFFAOYSA-N	InChI=1S/C17H13NO4S/c1-21-17(20)15-12(9-10-23-15)13-7-8-14(22-13)16(19)18-11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)	327.356	C17H13NO4S	COC(=O)C1=C(C=CS1)C2=CC=C(O2)C(=O)NC3=CC=CC=C3				lincs	LSM-34752;	;formula	C17H13NO4S
chebi:104783				N-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		MOSVBDAIGOGSPE-IDCDSMMUSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CCCCC3	InChI=1S/C30H51N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h14-15,17,22-25,29,31,34H,6-13,16,18-21H2,1-5H3/t22-,23-,24+,29-/m1/s1	581.810	C30H51N3O6S		chebi:24995		lincs	LSM-16146;	;formula	C30H51N3O6S
chebi:88088				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(1-)		Sialyl Lewis(a)(1-)	1452.499	O([C@H]1[C@H]([C@@H]([C@H](O)[C@@H](O1)C)O)O)[C@H]2[C@@H]([C@H]([C@H](O[C@@H]3[C@H]([C@H](O[C@@H]4[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]4O)O)CO)O[C@@H]([C@@H]3O)CO)O)O[C@@H]2CO)NC(C)=O)O[C@@H]5O[C@@H]([C@H](O)[C@@H]([C@H]5O)O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C([O-])=O)CO	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-alpha-L-fucosyl-(1->4)-[N-acetyl-beta-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphing-4-enine	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(1-)	C62H105N3O35R	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-alpha-[L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine(1-)		chebi:79346		formula	C62H105N3O35R
chebi:131892				beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->2)-alpha-D-GlcpO[CH2]5NH2		InChI=1S/C23H43NO16/c24-4-2-1-3-5-35-23-20(15(31)13(29)10(7-26)37-23)40-22-18(34)16(32)19(11(8-27)38-22)39-21-17(33)14(30)12(28)9(6-25)36-21/h9-23,25-34H,1-8,24H2/t9-,10-,11-,12-,13-,14+,15+,16-,17-,18-,19-,20-,21+,22-,23+/m1/s1	[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OCCCCCN	5-aminopentyl beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranoside	5-aminopentyl beta-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->2)-alpha-D-glucoside	C23H43NO16	RSLKXIVNBJBTNH-INBVPNEKSA-N	589.586	beta-D-Glc-(1->4)-alpha-D-Glc-(1->2)-alpha-D-GlcO[CH2]5NH2				reaxys	23330037;	;formula	C23H43NO16;	;pmid	27091615	23795894
chebi:34931				Pretilachlor		InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3	YLPGTOIOYRQOHV-UHFFFAOYSA-N	C17H26ClNO2	311.847	CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC	Pretilachlor		chebi:13248		cas	51218-49-6;	;kegg	C14517;	;formula	C17H26ClNO2
chebi:60187		chebi:62782		alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-Gal		InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14+,15+,16?,17-,18+/m1/s1	ODDPRQJTYDIWJU-RXOJRZLOSA-N	alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-galactopyranose	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-D-galactose	alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-Galp	504.43710	(Gal)3	OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	alphaGal1-3betaGal1-4Gal	C18H32O16				beilstein	10406081;	;kegg	G02476;	;pmid	19913595	8154046	16442513;	;formula	C18H32O16;	;reaxys	10406081
chebi:63163				L-cystine anion		L-cystine dianion	N[C@@H](CSSC[C@H](N)C([O-])=O)C([O-])=O	(2R,2'R)-3,3'-disulfanediylbis(2-aminopropanoate)	C6H10N2O4S2	LEVWYRKDKASIDU-IMJSIDKUSA-L	238.28500	InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/p-2/t3-,4-/m0/s1		chebi:59814		reaxys	6116766;	;formula	C6H10N2O4S2
chebi:127977				[(1S,2aS,8bS)-2-(4-oxanylmethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol		C1COCCC1CN2[C@@H]3CNC4=CC=CC=C4[C@@H]3[C@H]2CO	C17H24N2O2	QQTYRLGWWFXAQY-ZACQAIPSSA-N	InChI=1S/C17H24N2O2/c20-11-16-17-13-3-1-2-4-14(13)18-9-15(17)19(16)10-12-5-7-21-8-6-12/h1-4,12,15-18,20H,5-11H2/t15-,16-,17+/m1/s1	288.385				lincs	LSM-39533;	;formula	C17H24N2O2
chebi:102627				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		454.516	ALLGXHRZPBERLG-ZAWIEKPNSA-N	C25H30N2O6	InChI=1S/C25H30N2O6/c1-15(16-6-4-3-5-7-16)26-23(29)12-18-11-20-19-10-17(27-24(30)14-31-2)8-9-21(19)33-25(20)22(13-28)32-18/h3-10,15,18,20,22,25,28H,11-14H2,1-2H3,(H,26,29)(H,27,30)/t15-,18-,20-,22-,25+/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)COC				lincs	LSM-13974;	;formula	C25H30N2O6
chebi:94665				N-(diaminomethylidene)-4-morpholinecarboximidamide		171.201	InChI=1S/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10)	C6H13N5O	C1COCCN1C(=N)N=C(N)N	KJHOZAZQWVKILO-UHFFFAOYSA-N				lincs	LSM-5675;	;formula	C6H13N5O
chebi:124507				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		UUINWFIMSXKYJK-RYGBOPQRSA-N	C29H35Cl2N5O4	InChI=1S/C29H35Cl2N5O4/c1-17-13-36(19(3)16-37)29(39)21-7-6-8-24(32-28(38)25-11-18(2)33-35(25)5)27(21)40-26(17)15-34(4)14-20-9-10-22(30)23(31)12-20/h6-12,17,19,26,37H,13-16H2,1-5H3,(H,32,38)/t17-,19+,26-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	588.526		chebi:23697		lincs	LSM-35949;	;formula	C29H35Cl2N5O4
chebi:101622				2-[(3R,6aS,8R,10aS)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide		LTCDBOWOUBSGLM-RMVXJAJNSA-N	406.492	InChI=1S/C22H31FN2O4/c23-19-7-2-1-4-15(19)11-25-12-17(26)13-28-14-21-20(25)9-8-18(29-21)10-22(27)24-16-5-3-6-16/h1-2,4,7,16-18,20-21,26H,3,5-6,8-14H2,(H,24,27)/t17-,18-,20+,21-/m1/s1	C1CC(C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3CC4=CC=CC=C4F)O	C22H31FN2O4				lincs	LSM-12985;	;formula	C22H31FN2O4
chebi:57295				(-)-ephedrinium		166.24010	KWGRBVOPPLSCSI-WPRPVWTQSA-O	C10H16NO	C[NH2+][C@@H](C)[C@H](O)c1ccccc1	(1R,2S)-1-hydroxy-N-methyl-1-phenylpropan-2-aminium	InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m0/s1				beilstein	4921787;	;gmelin	2740959;	;formula	C10H16NO
chebi:108717				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide		491.602	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H]1CNC)[C@H](C)CO	WHSSCNZRIKSNFR-SEPYTNNBSA-N	InChI=1S/C24H33N3O6S/c1-16-14-27(17(2)15-28)24(29)12-18-11-19(5-10-22(18)33-23(16)13-25-3)26-34(30,31)21-8-6-20(32-4)7-9-21/h5-11,16-17,23,25-26,28H,12-15H2,1-4H3/t16-,17-,23-/m1/s1	C24H33N3O6S		chebi:35358		lincs	LSM-20116;	;formula	C24H33N3O6S
chebi:93431				1-[(3S,9R,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C35H45FN4O7S	684.820	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-35(43)37-28-11-6-5-7-12-28)15-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)48(44,45)30-16-13-27(36)14-17-30/h5-7,11-18,20,24-26,33,41H,8-10,19,21-23H2,1-4H3,(H2,37,38,43)/t24-,25-,26+,33+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F	GEPQSEIVCGMSGO-DWAIMSSFSA-N		chebi:24995		lincs	LSM-3831;	;formula	C35H45FN4O7S
chebi:80133				1'-Hydroxy-gamma-carotene		C40H58O	InChI=1S/C40H58O/c1-32(20-13-22-34(3)23-14-24-35(4)26-16-31-40(9,10)41)18-11-12-19-33(2)21-15-25-36(5)28-29-38-37(6)27-17-30-39(38,7)8/h11-15,18-25,28-29,41H,16-17,26-27,30-31H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,29-28+,32-18+,33-19+,34-22+,35-24+,36-25+	DROCAXVXABCPBS-BXJPXMKJSA-N	554.88790	C\\C(CCCC(C)(C)O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C				kegg	C15859;	;knapsack	C00022847;	;formula	C40H58O
chebi:76114				benoxaprofen		benoxaprofeno	2-(p-chlorophenyl)-alpha-methyl-5-benzoxazoleacetic acid	Lilly 90459	2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid	301.72400	benoxaprofen	2-(4-chlorophenyl)-alpha-methyl-5-benzoxazoleacetic acid	benoxaprofene	(1)-2-(4-Chlorophenyl)benzoxazole-5-propionic acid	C16H12ClNO3	CC(C(O)=O)c1ccc2oc(nc2c1)-c1ccc(Cl)cc1	benoxaprofenum	MITFXPHMIHQXPI-UHFFFAOYSA-N	InChI=1S/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)	DL-benoxaprofen	(+-)-benoxaprofen	2-(4-Chlorophenyl)-alpha-methyl-5-benzoxazoleacetic acid		chebi:25384		wikipedia	Benoxaprofen;	;kegg	D03080;	;formula	C16H12ClNO3;	;drugbank	DB04812;	;cas	51234-28-7;	;patent	DE2324443	US3912748	US4391814	WO2008020270	US6338855;	;pmid	6993670	23250699	2413686	7044799	19773537	6993671	21128314	19439485	6407402	22514582	6526401	7221526	3981515	6993669	6993672	2833969	7084287	6645654	6813936	2947294	7084283	7044801;	;reaxys	1085080
chebi:107483				N-(1,3-benzodioxol-5-yl)-3-[(2-methoxy-1-oxoethyl)amino]-2-benzofurancarboxamide		VWJSKICDWRRKPJ-UHFFFAOYSA-N	InChI=1S/C19H16N2O6/c1-24-9-16(22)21-17-12-4-2-3-5-13(12)27-18(17)19(23)20-11-6-7-14-15(8-11)26-10-25-14/h2-8H,9-10H2,1H3,(H,20,23)(H,21,22)	C19H16N2O6	COCC(=O)NC1=C(OC2=CC=CC=C21)C(=O)NC3=CC4=C(C=C3)OCO4	368.341				lincs	LSM-18838;	;formula	C19H16N2O6
chebi:27949		chebi:9153	chebi:26684		sinapoyl aldehyde		(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenal	(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal	CDICDSOGTRCHMG-ONEGZZNKSA-N	C11H12O4	Sinapoyl aldehyde	InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+	sinapyl aldehyde	[H]C(=O)\\C=C\\c1cc(OC)c(O)c(OC)c1	(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylaldehyde	(E)-sinapoyl aldehyde	208.21058	Sinapaldehyde		chebi:23245	chebi:51681		wikipedia	Sinapaldehyde;	;beilstein	2215799;	;kegg	C05610;	;formula	C11H12O4;	;cas	4206-58-0;	;metacyc	SINAPALDEHYDE;	;pmid	23561163	21080014	22466741	22034160;	;knapsack	C00002775;	;reaxys	2215799
chebi:32692				4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one		4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one	CN(CCCC(=O)c1cccnc1)N=O	NNK (carcinogen)	207.22924	4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone	4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone	NNK	InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3	C10H13N3O2	FLAQQSHRLBFIEZ-UHFFFAOYSA-N		chebi:35803		beilstein	3548355;	;cas	64091-91-4;	;kegg	C16453;	;formula	C10H13N3O2
chebi:58816				2-(2-methylthioethyl)malate(2-)		2-hydroxy-2-[2-(methylsulfanyl)ethyl]butanedioate	InChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2	FZNWJRXTACKOPU-UHFFFAOYSA-L	206.21600	C7H10O5S	2-(2-methylthio)ethylmalate	CSCCC(O)(CC([O-])=O)C([O-])=O	2-hydroxy-2-[2-(methylsulfanyl)ethyl]succinate		chebi:28965	chebi:133494		formula	C7H10O5S
chebi:65258				L-pyrrolysinium		C12H22N3O3	C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H]([NH3+])C(O)=O	(1S)-1-carboxy-5-({[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}amino)pentan-1-aminium	L-pyrrolysine(1+)	InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/p+1/t8-,9+,10-/m1/s1	ZFOMKMMPBOQKMC-KXUCPTDWSA-O	256.32140				formula	C12H22N3O3
chebi:96973				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C24H37N5O3	443.583	InChI=1S/C24H37N5O3/c1-18-7-5-8-21(11-18)13-27(4)15-23-19(2)12-29(20(3)16-30)24(31)9-6-10-28-14-22(17-32-23)25-26-28/h5,7-8,11,14,19-20,23,30H,6,9-10,12-13,15-17H2,1-4H3/t19-,20-,23-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC(=C3)C)N=N2)[C@H](C)CO	MEJUTVOAQGGYHA-TXTKFYIRSA-N		chebi:24995		lincs	LSM-8352;	;formula	C24H37N5O3
chebi:55376		chebi:60515		ferriheme b(1-)		ferriprotoporphyrin IX	GGIDWJQWCUJYRY-RGGAHWMASA-J	InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+3/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;	[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24))dipropanoato(4-)]iron(1-)	ferriheme b	614.47200	C34H30FeN4O4	CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe-]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2		chebi:26355		formula	C34H30FeN4O4
chebi:127812				N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3,5-dimethyl-4-isoxazolesulfonamide		InChI=1S/C27H33ClN4O8S2/c1-16-13-32(17(2)15-33)27(34)22-7-6-8-23(30-41(35,36)26-18(3)29-40-19(26)4)25(22)39-24(16)14-31(5)42(37,38)21-11-9-20(28)10-12-21/h6-12,16-17,24,30,33H,13-15H2,1-5H3/t16-,17-,24-/m0/s1	641.159	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=C(ON=C3C)C)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO	YCBAHVPGHXUZCR-UAVUOLJFSA-N	C27H33ClN4O8S2		chebi:35358		lincs	LSM-39368;	;formula	C27H33ClN4O8S2
chebi:103897				carbamimidothioic acid (2-chlorophenyl)methyl ester		200.690	C1=CC=C(C(=C1)CSC(=N)N)Cl	C8H9ClN2S	InChI=1S/C8H9ClN2S/c9-7-4-2-1-3-6(7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)	SFKYKNIIEFCNBX-UHFFFAOYSA-N				lincs	LSM-15250;	;formula	C8H9ClN2S
chebi:130500				(2S,3S,4S)-2-cyano-3-[4-(1-cyclohexenyl)phenyl]-N-cyclopentyl-4-(hydroxymethyl)-1-azetidinecarboxamide		PCZGVGBSCJCBHS-VSKRKVRLSA-N	C23H29N3O2	InChI=1S/C23H29N3O2/c24-14-20-22(18-12-10-17(11-13-18)16-6-2-1-3-7-16)21(15-27)26(20)23(28)25-19-8-4-5-9-19/h6,10-13,19-22,27H,1-5,7-9,15H2,(H,25,28)/t20-,21-,22+/m1/s1	C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)NC4CCCC4)CO	379.496				lincs	LSM-42049;	;formula	C23H29N3O2
chebi:67247				(+)-secoisolariciresinol		InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m1/s1	C20H26O6	PUETUDUXMCLALY-HZPDHXFCSA-N	(+)-secoisolariciresinol	(2S,3S)-2,3-bis(4-hydroxy-3-methoxybenzyl)butane-1,4-diol	362.41680	COc1cc(C[C@H](CO)[C@@H](CO)Cc2ccc(O)c(OC)c2)ccc1O				wikipedia	Secoisolariciresinol;	;reaxys	3220852;	;pmid	8262939;	;formula	C20H26O6;	;metacyc	CPD-8910
chebi:86198				1,2-di-[(11Z)-eicosenoyl]-sn-glycero-3-phosphocholine		Phosphatidylcholine(20:1w9/20:1w9)	PC(20:1w9/20:1w9)	GPCho(20:1n9/20:1n9)	842.21970	Phosphatidylcholine(20:1n9/20:1n9)	C48H92NO8P	(2R)-2,3-bis{[(11Z)-icos-11-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(20:1n9/20:1n9)	GPCho(20:1w9/20:1w9)	PC(20:1(11Z)/20:1(11Z))	InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,46H,6-19,24-45H2,1-5H3/b22-20-,23-21-/t46-/m1/s1	CCCCCCCC\\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\\C=C/CCCCCCCC	AEUCYCQYAUFAKH-DITNKEBASA-N		chebi:66864		hmdb	HMDB08308;	;formula	C48H92NO8P;	;lipid_maps_instance	LMGP01011038
chebi:130019				1-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		VNWGQZGENSFMNJ-YRNRMSPPSA-N	C22H36N4O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)C)[C@H](C)CO	InChI=1S/C22H36N4O4/c1-14(2)23-22(29)24-18-7-8-19-17(9-18)10-21(28)26(16(4)13-27)11-15(3)20(30-19)12-25(5)6/h7-9,14-16,20,27H,10-13H2,1-6H3,(H2,23,24,29)/t15-,16+,20-/m0/s1	420.546		chebi:35618		lincs	LSM-41570;	;formula	C22H36N4O4
chebi:97852				LSM-9231		InChI=1S/C23H26N4O4/c28-14-15-18-13-26-17(8-6-9-19(26)29)21(20(15)23(31)25-11-4-1-5-12-25)27(18)22(30)16-7-2-3-10-24-16/h2-3,6-10,15,18,20-21,28H,1,4-5,11-14H2/t15-,18-,20+,21+/m0/s1	C1CCN(CC1)C(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@H]2N3C(=O)C5=CC=CC=N5)CO	422.478	NNGWCWYYPXSIHJ-GDVKCFTOSA-N	C23H26N4O4		chebi:26420	chebi:33859		lincs	LSM-9231;	;formula	C23H26N4O4
chebi:34203				2,2',4,4',6,6'-hexachlorobiphenyl		InChI=1S/C12H4Cl6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4H	2,4,6,2',4',6'-Hexachlorobiphenyl	2,2',4,4',6,6'-Hexachlorobiphenyl	Clc1cc(Cl)c(c(Cl)c1)-c1c(Cl)cc(Cl)cc1Cl	2,2',4,4',6,6'-hexachloro-1,1'-biphenyl	PCB 155	C12H4Cl6	2,2',4,4',6,6'-Hexachlorodiphenyl	ICOAEPDGFWLUTI-UHFFFAOYSA-N	360.87636	2,2',4,4',6,6'-Hcb		chebi:36722	chebi:27096		cas	33979-03-2;	;beilstein	2058693;	;kegg	C14202;	;formula	C12H4Cl6
chebi:90551				monohexosyldiradylglycerol		89.070	C3H5O3R3	O(CC(CO*)O*)*				formula	C3H5O3R3
chebi:99169				(2R,3R,4R)-4-(hydroxymethyl)-1-[1-oxo-3-(1-piperidinyl)propyl]-3-phenyl-2-azetidinecarbonitrile		C1CCN(CC1)CCC(=O)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=CC=C3)CO	DNWBFORDJWKZCR-JENIJYKNSA-N	InChI=1S/C19H25N3O2/c20-13-16-19(15-7-3-1-4-8-15)17(14-23)22(16)18(24)9-12-21-10-5-2-6-11-21/h1,3-4,7-8,16-17,19,23H,2,5-6,9-12,14H2/t16-,17-,19+/m0/s1	C19H25N3O2	327.421				lincs	LSM-10548;	;formula	C19H25N3O2
chebi:17396		chebi:36463	chebi:11011	chebi:353	chebi:18706		(R)-prunasin		(R)-prunasin	(R)-mandelonitrile beta-D-glucopyranoside	(R)-Prunasin	prunasin	(R)-mandelonitrile beta-D-glucoside	D-prunasin	ZKSZEJFBGODIJW-GMDXDWKASA-N	OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	(2R)-(beta-D-glucopyranosyloxy)(phenyl)acetonitrile	InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1	C14H17NO6	(R)-alpha-(beta-D-glucopyranosyloxy)benzene-acetonitrile	(R)-(beta-D-glucopyranosyloxy)phenylacetonitrile	295.28792		chebi:25150		beilstein	91509;	;cas	99-18-3;	;kegg	C00844;	;formula	C14H17NO6
chebi:130014				N-[[(2R,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-2-azetidinyl]methyl]-2-pyridinecarboxamide		388.463	InChI=1S/C23H24N4O2/c28-16-21-22(18-8-2-1-3-9-18)20(27(21)15-17-7-6-11-24-13-17)14-26-23(29)19-10-4-5-12-25-19/h1-13,20-22,28H,14-16H2,(H,26,29)/t20-,21+,22-/m0/s1	C1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2CO)CC3=CN=CC=C3)CNC(=O)C4=CC=CC=N4	C23H24N4O2	SYVBQOCIBBMOLP-BDTNDASRSA-N				lincs	LSM-41565;	;formula	C23H24N4O2
chebi:108073				5-(2,4-dichlorophenyl)-N-(2-methylphenyl)-2-furancarboxamide		346.208	JDGFSBXMSNOFJV-UHFFFAOYSA-N	CC1=CC=CC=C1NC(=O)C2=CC=C(O2)C3=C(C=C(C=C3)Cl)Cl	InChI=1S/C18H13Cl2NO2/c1-11-4-2-3-5-15(11)21-18(22)17-9-8-16(23-17)13-7-6-12(19)10-14(13)20/h2-10H,1H3,(H,21,22)	C18H13Cl2NO2				lincs	LSM-19450;	;formula	C18H13Cl2NO2
chebi:88442				3'-Sialyl-3-fucosyllactose		O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->4)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-delta-glucose	(2S,4S,5R,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid	O-(N-Acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->4)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-D-glucose	3-Sialyl-3-fucosyllactose	779.693	C29H49NO23	OC[C@H]([C@@H](O)[C@]1([C@H](NC(C)=O)[C@@H](O)C[C@](O1)(O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)CO)O[C@@]([C@@]([C@@H](O)C=O)(O[C@H]3[C@H]([C@H](O)[C@@H]([C@@H](O3)C)O)O)[H])([C@@H](CO)O)[H])C(O)=O)[H])O	FNCPZGGSTQEGGK-DRSOAOOLSA-N	InChI=1S/C29H49NO23/c1-8-16(40)19(43)20(44)26(48-8)50-22(12(38)5-32)23(13(39)6-33)51-27-21(45)25(18(42)14(7-34)49-27)53-29(28(46)47)3-10(36)15(30-9(2)35)24(52-29)17(41)11(37)4-31/h5,8,10-27,31,33-34,36-45H,3-4,6-7H2,1-2H3,(H,30,35)(H,46,47)/t8-,10-,11+,12-,13+,14+,15+,16+,17+,18-,19+,20-,21+,22+,23+,24+,25-,26-,27-,29-/m0/s1				cas	122560-33-2;	;hmdb	HMDB06606;	;pmid	10683228;	;formula	C29H49NO23
chebi:48479				N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine		481.32700	OC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)c1c(Cl)cccc1Cl	N-(2,6-dichlorobenzoyl)-3-(2-phenoxy-6-quinolyl)alanine	YEKXMINYMSLPNZ-UHFFFAOYSA-N	C25H18Cl2N2O4	2-[(2,6-dichlorobenzoyl)amino]-3-(2-phenoxy-6-quinolinyl)propanoic acid	InChI=1S/C25H18Cl2N2O4/c26-18-7-4-8-19(27)23(18)24(30)29-21(25(31)32)14-15-9-11-20-16(13-15)10-12-22(28-20)33-17-5-2-1-3-6-17/h1-13,21H,14H2,(H,29,30)(H,31,32)		chebi:35618	chebi:51569	chebi:23697		patent	EP1870402;	;formula	C25H18Cl2N2O4
chebi:62591				(2R)-2-[(1R)-1-hydroxy-18-\{(1R,2S)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl\}octadecyl]hexacosanoic acid		1254.24100	(2R)-2-[(1R)-1-hydroxy-18-{(1R,2S)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl}octadecyl]hexacosanoic acid	InChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-82(85(87)88)83(86)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-80-78-81(80)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-84(89-4)79(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)/t79-,80-,81+,82-,83-,84-/m1/s1	C85H168O4	CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@@H](OC)[C@H](C)CCCCCCCCCCCCCCCCCC)C(O)=O	AAIWMXAOKUXQTP-MQCQKMNGSA-N		chebi:62583		reaxys	10760842;	;formula	C85H168O4;	;pmid	20875402
chebi:123327				3-[2-hydroxyethyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]benzoic acid ethyl ester		InChI=1S/C22H24N2O7S/c1-3-31-22(27)15-5-4-6-19(13-15)32(28,29)24(9-10-25)14-17-11-16-12-18(30-2)7-8-20(16)23-21(17)26/h4-8,11-13,25H,3,9-10,14H2,1-2H3,(H,23,26)	460.502	ZPQBYZNZLXLTPX-UHFFFAOYSA-N	C22H24N2O7S	CCOC(=O)C1=CC(=CC=C1)S(=O)(=O)N(CCO)CC2=CC3=C(C=CC(=C3)OC)NC2=O				lincs	LSM-34770;	;formula	C22H24N2O7S
chebi:73139				oseltamivir acid		284.35140	CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O	oseltamivir carboxylate	Ro 64-0802	(3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid	NENPYTRHICXVCS-YNEHKIRRSA-N	InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1	C14H24N2O4	GS 4071		chebi:47622	chebi:23483	chebi:33709		cas	187227-45-8;	;pmid	22145997	21338262	23000242	23362894	21495632	23507284	10628898	23443310	23459475	23208436	21803598	23353784	23436258;	;formula	C14H24N2O4;	;reaxys	7714446
chebi:34242				2,4-dinitroaniline		C6H5N3O4	2,4-dinitroaniline	LXQOQPGNCGEELI-UHFFFAOYSA-N	2,4-Nitroaniline	2,4-dinitrobenzenamine	2,4-dinitrobenzeneamine	2,4-Dinitroanilina	1-Amino-2,4-dinitrobenzene	2,4-dinitroaminobenzene	Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O	183.12160	InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2	2,4-Dinitrobenzenamine	2,4-Dinitrophenylamine	2,4-Dinitroanilin				cas	97-02-9;	;kegg	C14713;	;reaxys	982999;	;formula	C6H5N3O4;	;pmid	4981513	14927800	21284083	18504561	20663537
chebi:79264				bhos#28		InChI=1S/C22H42O7/c1-17-19(24)16-20(25)22(29-17)28-14-12-10-8-6-4-2-3-5-7-9-11-13-18(23)15-21(26)27/h17-20,22-25H,2-16H2,1H3,(H,26,27)/t17-,18+,19+,20+,22+/m0/s1	418.56470	(3R)-16-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxyhexadecanoic acid	SNINRZCQHRQHTE-SXEONFLVSA-N	C[C@@H]1O[C@@H](OCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O	C22H42O7	(3R)-16-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxypalmitic acid	3R-hydroxy-16-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-hexadecanoic acid	3R-hydroxy-16-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-palmitic acid		chebi:61355	chebi:25384		cas	1355682-81-3;	;smid	bhos%2328%0D;	;reaxys	22233474;	;formula	C22H42O7;	;pmid	22239548
chebi:94949				3-cyclohexyl-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		InChI=1S/C31H40F3N5O5/c1-19-16-39(20(2)18-40)28(41)24-10-7-11-25(37-29(42)35-23-14-12-21(13-15-23)31(32,33)34)27(24)44-26(19)17-38(3)30(43)36-22-8-5-4-6-9-22/h7,10-15,19-20,22,26,40H,4-6,8-9,16-18H2,1-3H3,(H,36,43)(H2,35,37,42)/t19-,20-,26+/m0/s1	KVTKEIYDKINGSH-CUVVAGTFSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	619.676	C31H40F3N5O5				lincs	LSM-6168;	;formula	C31H40F3N5O5
chebi:100203				LSM-11580		InChI=1S/C32H42N4O4/c1-21-17-36(22(2)19-37)32(39)30-29(25-13-8-9-14-26(25)35(30)5)24-12-7-6-11-23(24)20-40-28(21)18-34(4)31(38)27-15-10-16-33(27)3/h6-9,11-14,21-22,27-28,37H,10,15-20H2,1-5H3/t21-,22-,27+,28-/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H]4CCCN4C)C5=CC=CC=C5N2C)[C@@H](C)CO	QNPXTRYBNJAKIP-VPCISXJNSA-N	C32H42N4O4	546.701				lincs	LSM-11580;	;formula	C32H42N4O4
chebi:105952				N'-[2-[(2-cyclohexyl-4-quinazolinyl)thio]-1-oxoethyl]-2-methylpropanehydrazide		C20H26N4O2S	386.513	InChI=1S/C20H26N4O2S/c1-13(2)19(26)24-23-17(25)12-27-20-15-10-6-7-11-16(15)21-18(22-20)14-8-4-3-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3,(H,23,25)(H,24,26)	CC(C)C(=O)NNC(=O)CSC1=NC(=NC2=CC=CC=C21)C3CCCCC3	YTDUGUOAMUKPPO-UHFFFAOYSA-N				lincs	LSM-17313;	;formula	C20H26N4O2S
chebi:123937				(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		C26H35N3O5	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	InChI=1S/C26H35N3O5/c1-17-12-29(18(2)15-30)26(31)21-11-20(27(3)4)7-9-22(21)34-25(17)14-28(5)13-19-6-8-23-24(10-19)33-16-32-23/h6-11,17-18,25,30H,12-16H2,1-5H3/t17-,18-,25-/m1/s1	MBHGKJGFOSPGKL-QJMRKGMQSA-N	469.574				lincs	LSM-35379;	;formula	C26H35N3O5
chebi:75568				1-monolinolein		1-Linoleylglycerol	C21H38O4	WECGLUPZRHILCT-HZJYTTRNSA-N	monolinolein	2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OCC(O)CO	354.52400	alpha-Glyceryl linoleate	InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-	1-monolinolein	Glycerol 1-monolinolate	1-Linoleoylglycerol	1-(9Z,12Z-octadecadienoyl)-glycerol	octadeca-9,12-dienoic acid-(2,3-dihydroxy-propyl ester)	2,3-Dihydroxypropyl linoleate		chebi:87257	chebi:35759		cas	2277-28-3;	;pmid	18973338	14661857	3707358;	;formula	C21H38O4;	;reaxys	1802720
chebi:25962				phenanthrol		C14H10O	phenanthrenol	phenanthrols				cas	30774-95-9;	;formula	C14H10O
chebi:128866				LSM-40418		CN1CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC	InChI=1S/C29H35N3O5/c1-31-14-13-23-10-12-26(35-3)27(37-23)19-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23-,26+,27+/m0/s1	ZJDDJVCOZFKVQY-KEKSMWEKSA-N	505.606	C29H35N3O5		chebi:24995		lincs	LSM-40418;	;formula	C29H35N3O5
chebi:97876				2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide		CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCCN4CCCCC4	C23H35N3O4	InChI=1S/C23H35N3O4/c1-25(2)16-6-7-20-18(12-16)19-13-17(29-21(15-27)23(19)30-20)14-22(28)24-8-11-26-9-4-3-5-10-26/h6-7,12,17,19,21,23,27H,3-5,8-11,13-15H2,1-2H3,(H,24,28)/t17-,19+,21-,23-/m1/s1	417.543	HWEAQBDEOFZYHR-GUBFDYSESA-N				lincs	LSM-9255;	;formula	C23H35N3O4
chebi:95275				2-chloro-N-[6-[[(2-chloro-5-nitrophenyl)-oxomethyl]amino]-2-pyridinyl]-5-nitrobenzamide		InChI=1S/C19H11Cl2N5O6/c20-14-6-4-10(25(29)30)8-12(14)18(27)23-16-2-1-3-17(22-16)24-19(28)13-9-11(26(31)32)5-7-15(13)21/h1-9H,(H2,22,23,24,27,28)	476.227	C19H11Cl2N5O6	C1=CC(=NC(=C1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl	CQUNMROLUJQCJW-UHFFFAOYSA-N				lincs	LSM-6608;	;formula	C19H11Cl2N5O6
chebi:10092				Yiamoloside B		C43H68O15	InChI=1S/C43H68O15/c1-38(2)25-10-13-42(6)26(9-8-21-22-18-39(3,37(53)54-7)14-16-43(22,36(51)52)17-15-41(21,42)5)40(25,4)12-11-27(38)57-34-32(50)30(48)33(24(20-45)56-34)58-35-31(49)29(47)28(46)23(19-44)55-35/h8,22-35,44-50H,9-20H2,1-7H3,(H,51,52)/t22-,23+,24+,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,35-,39-,40-,41+,42+,43-/m0/s1	IDTIOCYBMWJUGJ-JEEHKKCPSA-N	COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O	Yiamoloside B	824.993				cas	80311-28-0;	;kegg	C08990;	;knapsack	C00003560;	;formula	C43H68O15
chebi:87482				mauveine B2		Cc1ccc(Nc2ccc3nc4cc(C)c(N)cc4[n+](-c4ccc(C)cc4)c3c2)cc1	C27H25N4	InChI=1S/C27H24N4/c1-17-4-8-20(9-5-17)29-21-10-13-24-26(15-21)31(22-11-6-18(2)7-12-22)27-16-23(28)19(3)14-25(27)30-24/h4-16H,1-3H3,(H2,28,29)/p+1	DKQUIODWVIDJTF-UHFFFAOYSA-O	405.51370	3-amino-2-methyl-7-(4-methylanilino)-5-(4-methylphenyl)phenazin-5-ium				reaxys	11140322;	;formula	C27H25N4;	;pmid	17579759
chebi:32984		chebi:7390	chebi:12645		N(4)-\{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl\}-L-asparagine		C60H100N6O42	1577.45124	N(4)-{2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl}-L-asparagine	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](NC(=O)C[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	ZIOILIBSCHTXHY-XXTOJQTLSA-N	InChI=1S/C60H100N6O42/c1-14-32(77)42(87)45(90)57(96-14)94-13-26-48(40(85)28(62-15(2)72)52(97-26)66-27(76)6-19(61)53(92)93)104-56-31(65-18(5)75)41(86)47(24(11-71)102-56)105-58-46(91)49(106-60-51(44(89)36(81)23(10-70)101-60)108-55-30(64-17(4)74)39(84)34(79)21(8-68)99-55)37(82)25(103-58)12-95-59-50(43(88)35(80)22(9-69)100-59)107-54-29(63-16(3)73)38(83)33(78)20(7-67)98-54/h14,19-26,28-52,54-60,67-71,77-91H,6-13,61H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,92,93)/t14-,19-,20+,21+,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49-,50-,51-,52+,54-,55-,56-,57+,58-,59-,60+/m0/s1		chebi:21836		kegg	G00016;	;formula	C60H100N6O42
chebi:43405				para-isopropylaniline		Cumidine	4-(propan-2-yl)aniline	135.20620	4-Aminocumene	CC(C)c1ccc(N)cc1	LRTFPLFDLJYEKT-UHFFFAOYSA-N	4-Amino-1-isopropylbenzene	InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3	p-Cumidine	4-(1-methylethyl)aniline	C9H13N				cas	99-88-7;	;pdbechem	ISO;	;pmid	19836052	21110068	11838430;	;formula	C9H13N;	;reaxys	1930544
chebi:86822				lignin cw compound-3001		InChI=1S/C24H26O8/c1-5-30-22(25)11-8-16-7-10-18(19(13-16)28-3)32-21-15-17(9-12-23(26)31-6-2)14-20(29-4)24(21)27/h7-15,27H,5-6H2,1-4H3/b11-8+,12-9+	CCOC(\\C=C\\C=1C=CC(=C(C1)OC)OC2=CC(/C=C/C(=O)OCC)=CC(=C2O)OC)=O	ZZACKBSWRKVJIL-HZOWPXDZSA-N	442.16276779199995	C24H26O8		chebi:35618		formula	C24H26O8
chebi:63200				N(2)-[(R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-serinamide		309.36080	N(2)-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]-N-butyl-L-serinamide	KYIHERVMDNDRBE-QWHCGFSZSA-N	InChI=1S/C15H23N3O4/c1-2-3-8-17-14(21)12(9-19)18-15(22)13(16)10-4-6-11(20)7-5-10/h4-7,12-13,19-20H,2-3,8-9,16H2,1H3,(H,17,21)(H,18,22)/t12-,13+/m0/s1	CCCCNC(=O)[C@H](CO)NC(=O)[C@H](N)c1ccc(O)cc1	C15H23N3O4				pmid	21425867;	;formula	C15H23N3O4
chebi:15489		chebi:1629	chebi:20161	chebi:13606	chebi:11868		3-oxo-fatty acyl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O	3-oxo fatty acyl-coenzyme A	3-Oxoacyl-CoA	3-oxo fatty acyl-CoAs	836.57300	C24H37N7O18P3SR		chebi:61903		kegg	C00264;	;pmid	11879205	7957058	11418601	11315193	8541311;	;formula	C24H37N7O18P3SR
chebi:47989				enamine		C2NR5	enamines	38.02810	[*]\\C([*])=C(\\[*])N([*])[*]				formula	C2NR5
chebi:102548				2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1R)-1-phenylethyl]acetamide		540.605	SUQCIPRCFCPKOO-RXYIMMQSSA-N	C28H29FN2O6S	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	InChI=1S/C28H29FN2O6S/c1-17(18-5-3-2-4-6-18)30-27(33)15-21-14-24-23-13-20(9-12-25(23)37-28(24)26(16-32)36-21)31-38(34,35)22-10-7-19(29)8-11-22/h2-13,17,21,24,26,28,31-32H,14-16H2,1H3,(H,30,33)/t17-,21-,24+,26+,28-/m1/s1		chebi:35358		lincs	LSM-13895;	;formula	C28H29FN2O6S
chebi:102469				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		ZGJMWZDWXNCIBA-STSQHVNTSA-N	InChI=1S/C25H35N5O4/c1-6-11-30-14-17(2)23(33-5)15-29(4)25(32)20-12-19(7-8-22(20)34-16-18(30)3)28-24(31)21-13-26-9-10-27-21/h7-10,12-13,17-18,23H,6,11,14-16H2,1-5H3,(H,28,31)/t17-,18+,23+/m1/s1	469.577	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C	C25H35N5O4		chebi:24995		lincs	LSM-13819;	;formula	C25H35N5O4
chebi:77886				demethylsulochrin(2-)		demethylsulochrin	COc1cc(O)cc(C([O-])=O)c1C(=O)c1c(O)cc(C)cc1[O-]	C16H12O7	InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)/p-2	XMNMFMYKFRXRFH-UHFFFAOYSA-L	5-hydroxy-2-(2-hydroxy-4-methyl-6-oxidobenzoyl)-3-methoxybenzoate	316.26340		chebi:36059		formula	C16H12O7
chebi:97711				N-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		C27H35N3O5	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	InChI=1S/C27H35N3O5/c1-18-15-30(20(3)31)19(2)17-35-24-12-11-22(28-26(32)13-21-9-7-6-8-10-21)14-23(24)27(33)29(4)16-25(18)34-5/h6-12,14,18-19,25H,13,15-17H2,1-5H3,(H,28,32)/t18-,19-,25+/m1/s1	BBRWISDMGXAAHU-RRQZXNHTSA-N	481.585		chebi:24995		lincs	LSM-9090;	;formula	C27H35N3O5
chebi:16315		chebi:7004	chebi:14623	chebi:25420		morphinone		InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/t10-,11+,16-,17-/m0/s1	Didehydro-4,5-alpha-epoxy-3-hydroxy-17-methylmorphinan-6-one	3-hydroxy-17-methyl-7,8-didehydro-4,5-epoxy-5alpha-morphinan-6-one	283.32182	Morphinone	[H][C@]12C=CC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45	PFBSOANQDDTNGJ-YNHQPCIGSA-N	C17H17NO3				cas	467-02-7;	;kegg	C01735;	;formula	C17H17NO3
chebi:89126				PI(20:4(5Z,8Z,11Z,14Z)/18:1(9Z))		Phosphatidylinositol(20:4n6/18:1n9)	1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PI(20:4w6/18:1w9)	WDEXQPPLSHRNLR-ZGNZFFCSSA-N	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])(O)=O	InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,39,42-47,50-54H,3-10,12,14-16,20,24-26,28,30-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,21-18-,23-22-,29-27-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	PIno(38:5)	PI(38:5)	Phosphatidylinositol(20:4w6/18:1w9)	885.114	PIno(20:4w6/18:1w9)	PIno(20:4/18:1)	1-Arachidonoyl-2-oleoyl-sn-glycero-3-phosphoinositol	[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(20:4n6/18:1n9)	PI(20:4/18:1)	C47H81O13P	Phosphatidylinositol(20:4/18:1)	Phosphatidylinositol(38:5)	PI(20:4n6/18:1n9)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09896;	;metacyc	Phosphatidylinositols;	;formula	C47H81O13P;	;pmid	20671299
chebi:107744				2-(3-carboxy-2-pyridinyl)-3-pyridinecarboxylic acid		C12H8N2O4	244.203	InChI=1S/C12H8N2O4/c15-11(16)7-3-1-5-13-9(7)10-8(12(17)18)4-2-6-14-10/h1-6H,(H,15,16)(H,17,18)	KNVZVRWMLMPTTJ-UHFFFAOYSA-N	C1=CC(=C(N=C1)C2=C(C=CC=N2)C(=O)O)C(=O)O				lincs	LSM-19121;	;formula	C12H8N2O4
chebi:121094				2-[[[5-(3-chlorophenyl)-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-1H-benzimidazole		InChI=1S/C21H16ClN5OS/c22-15-6-3-5-14(11-15)20-25-26-21(27(20)12-16-7-4-10-28-16)29-13-19-23-17-8-1-2-9-18(17)24-19/h1-11H,12-13H2,(H,23,24)	C21H16ClN5OS	CFGNRLRSPNPFQP-UHFFFAOYSA-N	C1=CC=C2C(=C1)NC(=N2)CSC3=NN=C(N3CC4=CC=CO4)C5=CC(=CC=C5)Cl	421.904				lincs	LSM-32537;	;formula	C21H16ClN5OS
chebi:59807				(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA(4-)		PXHZOQNODUPJKC-MTLGCJAASA-J	(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA tetraanion	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}	[H][C@@](C)(CC[C@@H](O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C	1212.13800	InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1	C48H76N7O21P3S	(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA		chebi:131622		formula	C48H76N7O21P3S
chebi:51917				formamidines		CHN2R3	41.03200	[H]C(=N[*])N([*])[*]				formula	CHN2R3
chebi:85076				1-oleoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine		Phosphatidylethanolamine(18:1/18:0)	GPEtn(18:1/18:0)	PE(18:1n9/18:0)	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP(O)(=O)OCCN	1-(9Z-octadecenoyl)-2-octadecanoyl-sn-glycero-3-phosphoethanolamine	InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,39H,3-16,18,20-38,42H2,1-2H3,(H,45,46)/b19-17-/t39-/m1/s1	Phosphatidylethanolamine(18:1w9/18:0)	GPEtn(36:1)	GPEtn(18:1w9/18:0)	C41H80NO8P	Phosphatidylethanolamine(36:1)	LICSIKXBSOVGBP-VEAYGOGPSA-N	PE(18:1/18:0)	PE(18:1(9Z)/18:0)	Phosphatidylethanolamine(18:1n9/18:0)	PE(36:1)	746.04960	GPEtn(18:1n9/18:0)	(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(octadecanoyloxy)propyl (9Z)-octadec-9-enoate	PE(18:1w9/18:0)		chebi:64674		hmdb	HMDB09057;	;reaxys	6129369;	;formula	C41H80NO8P;	;lipid_maps_instance	LMGP02010050
chebi:102726				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		IQCMSFSSZNINGU-VHGAITISSA-N	546.569	InChI=1S/C30H30N2O8/c1-36-23-5-3-2-4-18(23)14-31-28(34)13-20-12-22-21-11-19(7-9-24(21)40-29(22)27(15-33)39-20)32-30(35)17-6-8-25-26(10-17)38-16-37-25/h2-11,20,22,27,29,33H,12-16H2,1H3,(H,31,34)(H,32,35)/t20-,22-,27-,29+/m1/s1	COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6	C30H30N2O8				lincs	LSM-14072;	;formula	C30H30N2O8
chebi:117809				4,4,4-trifluoro-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C	ZPGALQDMRVAORJ-MTXNFPGFSA-N	609.701	C27H42F3N3O7S	InChI=1S/C27H42F3N3O7S/c1-18-15-33(19(2)17-34)26(36)22-14-21(31-25(35)11-12-27(28,29)30)9-10-23(22)40-20(3)8-6-7-13-39-24(18)16-32(4)41(5,37)38/h9-10,14,18-20,24,34H,6-8,11-13,15-17H2,1-5H3,(H,31,35)/t18-,19-,20+,24-/m1/s1		chebi:24995		lincs	LSM-29258;	;formula	C27H42F3N3O7S
chebi:35306		chebi:20813	chebi:31146		9'-cis-neoxanthin		(3S,3'S,5R,5'R,6R,6'S,8R,9'cis)-6,7-didehydro-5,5',6,6'-tetrahydro-5',6'-epoxy-beta,beta-carotene-3,3',5-triol	600.87024	InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22-,33-,34-,38+,39+,40-/m0/s1	[H]C(=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C(\\C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C	9'-cis-Neoxanthin	C40H56O4	PGYAYSRVSAJXTE-OQASCVKESA-N	(3S,5R,6R,3'S,5'R,6'S)-9'-cis-6,7-didehydro-5,6,5',6'-tetrahydro-5',6'-epoxy-beta,beta-carotene-3,5,3'-triol	9'-cis-neoxanthin		chebi:51973	chebi:25501		pmid	19344105	16277423	17186379	17350636;	;cas	14660-91-4;	;pdbechem	NEX;	;kegg	C13431;	;formula	C40H56O4	600.87024;	;beilstein	101196;	;metacyc	CPD-7424;	;reaxys	101196
chebi:125581				2-[[2-[(dimethylamino)methyl]phenyl]thio]-5-isocyanoaniline		CN(C)CC1=CC=CC=C1SC2=C(C=C(C=C2)[N+]#[C-])N	C16H17N3S	283.393	InChI=1S/C16H17N3S/c1-18-13-8-9-16(14(17)10-13)20-15-7-5-4-6-12(15)11-19(2)3/h4-10H,11,17H2,2-3H3	ISSGCGBRAJLRIY-UHFFFAOYSA-N		chebi:35683		lincs	LSM-37120;	;formula	C16H17N3S
chebi:104799				(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		435.601	AHFPIWRBAUHSCU-QPXQOZNCSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CNC	InChI=1S/C24H41N3O4/c1-17-15-27(18(2)16-28)24(29)21-13-20(26(5)6)10-11-22(21)31-19(3)9-7-8-12-30-23(17)14-25-4/h10-11,13,17-19,23,25,28H,7-9,12,14-16H2,1-6H3/t17-,18+,19-,23+/m0/s1	C24H41N3O4		chebi:24995		lincs	LSM-16162;	;formula	C24H41N3O4
chebi:2940				Avizafone		C22H27ClN4O3	LTKOVYBBGBGKTA-SFHVURJKSA-N	430.929	Avizafone	LDZ	InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/t18-/m0/s1	CN(C(=O)CNC(=O)[C@@H](N)CCCCN)c1ccc(Cl)cc1C(=O)c1ccccc1		chebi:16670		cas	65617-86-9;	;kegg	C11725;	;formula	C22H27ClN4O3
chebi:126975				N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3CC3	585.700	InChI=1S/C30H46F3N3O5/c1-20-16-36(21(2)19-37)29(39)25-15-24(34-28(38)12-13-30(31,32)33)10-11-26(25)41-22(3)7-5-6-14-40-27(20)18-35(4)17-23-8-9-23/h10-11,15,20-23,27,37H,5-9,12-14,16-19H2,1-4H3,(H,34,38)/t20-,21+,22+,27-/m0/s1	PHMVYNHJMOYKRN-HQKZVIGLSA-N	C30H46F3N3O5		chebi:24995		lincs	LSM-38538;	;formula	C30H46F3N3O5
chebi:91179				indolmycin(1+)		C14H16N3O2	InChI=1S/C14H15N3O2/c1-8(12-13(18)17-14(15-2)19-12)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,15,17,18)/p+1/t8-,12+/m1/s1	GNTVWGDQPXCYBV-PELKAZGASA-O	C12=CC=CC=C1C(=CN2)[C@@H](C)[C@]3(C([NH+]=C(O3)NC)=O)[H]	indolmycin	258.296	indolmycin cation				formula	C14H16N3O2
chebi:118317				2-[(2S,5R,6S)-5-benzamido-6-(hydroxymethyl)-2-oxanyl]acetic acid methyl ester		COC(=O)C[C@@H]1CC[C@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2	InChI=1S/C16H21NO5/c1-21-15(19)9-12-7-8-13(14(10-18)22-12)17-16(20)11-5-3-2-4-6-11/h2-6,12-14,18H,7-10H2,1H3,(H,17,20)/t12-,13+,14+/m0/s1	C16H21NO5	FMDKDGDDTIJRQT-BFHYXJOUSA-N	307.342				lincs	LSM-29766;	;formula	C16H21NO5
chebi:42122				(S)-2-\{4-[2-(2-hydroxyethylthio)acetamido]benzyl\}-DOTA		C27H41N5O10S	PMSNEOWGSKSXKR-QFIPXVFZSA-N	627.70700	InChI=1S/C27H41N5O10S/c33-11-12-43-19-23(34)28-21-3-1-20(2-4-21)13-22-14-31(17-26(39)40)8-7-29(15-24(35)36)5-6-30(16-25(37)38)9-10-32(22)18-27(41)42/h1-4,22,33H,5-19H2,(H,28,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)/t22-/m0/s1	2,2',2'',2'''-{(2S)-2-[4-({[(2-hydroxyethyl)sulfanyl]acetyl}amino)benzyl]-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl}tetraacetic acid	(S)-2-(4-(2-(2-HYDROXYETHYLTHIO)-ACETAMIDO)-BENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE	OCCSCC(=O)Nc1ccc(C[C@H]2CN(CCN(CCN(CCN2CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)cc1		chebi:35742		beilstein	9604585;	;pdb	1NC2;	;pmid	14653738;	;formula	C27H41N5O10S
chebi:127687				N'-(2-aminophenyl)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		ISYWMCSQLOVTPH-RCUDDFTLSA-N	643.817	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO	C37H49N5O5	InChI=1S/C37H49N5O5/c1-26-22-42(27(2)25-43)37(46)21-29-20-30(18-19-33(29)47-34(26)24-41(3)23-28-12-6-4-7-13-28)39-35(44)16-8-5-9-17-36(45)40-32-15-11-10-14-31(32)38/h4,6-7,10-15,18-20,26-27,34,43H,5,8-9,16-17,21-25,38H2,1-3H3,(H,39,44)(H,40,45)/t26-,27+,34+/m0/s1				lincs	LSM-39244;	;formula	C37H49N5O5
chebi:79322				thia-alkylglucosinolic acid		thia-alkylglucosinolic acids		chebi:79316	chebi:16385		formula	
chebi:108160				2-bromo-6-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl(oxo)methyl]-11-pyrido[2,1-b]quinazolinone		InChI=1S/C20H18BrN3O4/c21-13-3-4-16-15(12-13)19(26)24-7-1-2-14(17(24)22-16)18(25)23-8-5-20(6-9-23)27-10-11-28-20/h1-4,7,12H,5-6,8-11H2	444.279	C1CN(CCC12OCCO2)C(=O)C3=CC=CN4C3=NC5=C(C4=O)C=C(C=C5)Br	C20H18BrN3O4	OOJANGFXTFGKRR-UHFFFAOYSA-N				lincs	LSM-19537;	;formula	C20H18BrN3O4
chebi:75999				(S)-laudanine(1+)		InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/p+1/t16-/m0/s1	MPYHGNAJOKCMAQ-INIZCTEOSA-O	(1S)-1-(3-hydroxy-4-methoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium	344.42470	(S)-laudanine	COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1O	C20H26NO4		chebi:76102		pmid	15353584;	;formula	C20H26NO4;	;metacyc	CPD-8924
chebi:117818				N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C30H44N4O5	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)30(37)26-17-25(32(4)5)10-11-27(26)39-23(3)9-7-8-16-38-28(21)19-33(6)29(36)24-12-14-31-15-13-24/h10-15,17,21-23,28,35H,7-9,16,18-20H2,1-6H3/t21-,22+,23-,28-/m1/s1	540.695	BRKIAEBRDYHMFE-JTNFPWQOSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3		chebi:24995		lincs	LSM-29267;	;formula	C30H44N4O5
chebi:104664				4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		ZCLFEQBFHRMJFK-YDCVZUCISA-N	C34H53N5O5	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	611.816	InChI=1S/C34H53N5O5/c1-25-21-39(26(2)24-40)34(42)30-20-29(36-33(41)11-9-18-37(4)5)12-13-31(30)44-27(3)10-7-8-19-43-32(25)23-38(6)22-28-14-16-35-17-15-28/h12-17,20,25-27,32,40H,7-11,18-19,21-24H2,1-6H3,(H,36,41)/t25-,26-,27-,32-/m1/s1		chebi:24995		lincs	LSM-16027;	;formula	C34H53N5O5
chebi:79804				11beta,17,21-Trihydroxy-2alpha-methylpregn-4-ene-3,20-dione 21-acetate		C[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C[C@@]4(C)[C@@H](CC[C@]4(O)C(=O)COC(C)=O)[C@@H]3CCC2=CC1=O	InChI=1S/C24H34O6/c1-13-10-22(3)15(9-18(13)26)5-6-16-17-7-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22/h9,13,16-17,19,21,27,29H,5-8,10-12H2,1-4H3/t13-,16+,17+,19+,21-,22+,23+,24+/m1/s1	IKJVLEFNIBROAJ-GUTMJZMYSA-N	17-Hydroxy-2alpha-methylcorticosterone 21-acetate	418.52320	C24H34O6	2alpha-Methylcortisol acetate				kegg	C15302;	;formula	C24H34O6
chebi:70551				12beta-acetoxyhuratoxin		Pimelea simplex subtoxin A	[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@]4(O[C@H]([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C)\\C=C\\C=C\\CCCCCCCCC	ADIURPPZKNTYEV-PGLHEYDMSA-N	C36H50O10	InChI=1S/C36H50O10/c1-7-8-9-10-11-12-13-14-15-16-17-18-33-44-30-26-29-32(20-37,43-29)31(40)34(41)25(19-22(4)27(34)39)36(26,46-33)23(5)28(42-24(6)38)35(30,45-33)21(2)3/h15-19,23,25-26,28-31,37,40-41H,2,7-14,20H2,1,3-6H3/b16-15+,18-17+/t23-,25-,26+,28-,29+,30-,31-,32+,33?,34-,35+,36+/m1/s1	wikstroelide A	642.77620				pmid	21049973;	;formula	C36H50O10
chebi:125617				N-methyl-3-(5-oxo-10-phenothiazinyl)-1-propanamine		CRUIFUVNTJOTFY-UHFFFAOYSA-N	InChI=1S/C16H18N2OS/c1-17-11-6-12-18-13-7-2-4-9-15(13)20(19)16-10-5-3-8-14(16)18/h2-5,7-10,17H,6,11-12H2,1H3	CNCCCN1C2=CC=CC=C2S(=O)C3=CC=CC=C31	286.394	C16H18N2OS				lincs	LSM-37171;	;formula	C16H18N2OS
chebi:10562				gamma-Fagarine		gamma-Fagarine	COc1cccc2c(OC)c3ccoc3nc12	InChI=1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3	KFBCTNNQFGONHB-UHFFFAOYSA-N	C13H11NO3	Fagarine	229.232				cas	524-15-2;	;kegg	C10676;	;knapsack	C00002159;	;formula	C13H11NO3
chebi:87146				(Z)-14-methylpentadec-2-enoic acid		C16H30O2	WTXXSZUATXIAJO-OWBHPGMISA-N	254.409	cis-14-methylpentadec-2-enoic acid	InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h12,14-15H,3-11,13H2,1-2H3,(H,17,18)/b14-12-	C12	C(CCCCCC/C=C\\C(=O)O)CCCC(C)C	(2Z)-14-methylpentadec-2-enoic acid		chebi:25413	chebi:79020	chebi:15904		formula	C16H30O2
chebi:71046				tetradecasphinganine		tetradecadihydrosphingosine	C14 dihydrosphingosine	JDTJDLPFECSKQJ-UONOGXRCSA-N	C14 sphinganine	245.40140	InChI=1S/C14H31NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)13(15)12-16/h13-14,16-17H,2-12,15H2,1H3/t13-,14+/m0/s1	CCCCCCCCCCC[C@@H](O)[C@@H](N)CO	C14H31NO2		chebi:22501		pmid	18023840;	;formula	C14H31NO2
chebi:52453				xenon-129 atom		128.90478	Xe	FHNFHKCVQCLJFQ-YPZZEJLDSA-N	(129)54Xe	[129Xe]	InChI=1S/Xe/i1-2	xenon-129	(129)Xe		chebi:49956		formula	Xe
chebi:68402				Cepharatine D		GMYQKJUSRFZHML-MOPGFXCFSA-N	C19H21NO4	InChI=1S/C19H21NO4/c1-20-7-6-18-11-19(20,22)17(21)9-13(18)5-4-12-8-15(23-2)16(24-3)10-14(12)18/h4-5,8-10,22H,6-7,11H2,1-3H3/t18-,19+/m1/s1	327.37430	COc1cc2C=CC3=CC(=O)[C@@]4(O)C[C@@]3(CCN4C)c2cc1OC				pmid	21214233;	;formula	C19H21NO4
chebi:124531				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		InChI=1S/C23H35N3O4/c1-15-13-26(16(2)14-27)23(29)19-11-18(9-10-20(19)30-21(15)12-24-3)25-22(28)17-7-5-4-6-8-17/h9-11,15-17,21,24,27H,4-8,12-14H2,1-3H3,(H,25,28)/t15-,16+,21-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@@H]1CNC)[C@@H](C)CO	C23H35N3O4	417.543	NQJCYDIBEOZMBZ-VWKPWSFCSA-N				lincs	LSM-35973;	;formula	C23H35N3O4
chebi:9605		chebi:40602		tirofiban		InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1	C22H36N2O5S	N-(Butylsulfonyl)-O-(4-(4-piperidyl)butyl)-L-tyrosine	COKMIXFXJJXBQG-NRFANRHFSA-N	tirofibanum	440.59700	Tirofiban	CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O	tirofiban	N-(butylsulfonyl)-O-(4-piperidin-4-ylbutyl)-L-tyrosine	(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid		chebi:35358		wikipedia	Tirofiban;	;beilstein	6182267;	;pdbechem	AGG;	;kegg	D08607	C07965;	;formula	C22H36N2O5S;	;patent	US5292756	EP478363;	;cas	144494-65-5;	;drugbank	DB00775
chebi:68054				9alpha,11alpha-dihydroxyergosta-4,6,8(14),22-tetraen-3-one		InChI=1S/C28H40O3/c1-17(2)18(3)7-8-19(4)22-11-12-23-24-10-9-20-15-21(29)13-14-27(20,6)28(24,31)25(30)16-26(22,23)5/h7-10,15,17-19,22,25,30-31H,11-14,16H2,1-6H3/b8-7+/t18-,19+,22+,25+,26+,27-,28-/m0/s1	rel-(11alpha,22E)-9,11-dihydroxyergosta-4,6,8(14),22-tetraen-3-one	[H][C@@]1(CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@]3(O)[C@H](O)C[C@]12C)[C@H](C)\\C=C\\[C@H](C)C(C)C	424.61540	GBAGTCNHJJTJIL-YVVZYAQMSA-N	C28H40O3		chebi:47788		pmid	21513291;	;formula	C28H40O3;	;reaxys	21559820
chebi:36012				trans-stilbene-4,4'-diol		Oc1ccc(cc1)\\C=C\\c1ccc(O)cc1	InChI=1S/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H/b2-1+	4,4'-[(1E)-ethene-1,2-diyl]diphenol	C14H12O2	XLAIWHIOIFKLEO-OWOJBTEDSA-N	212.24388	4,4'-(E)-ethene-1,2-diyldiphenol		chebi:34368		beilstein	2048565;	;cas	659-22-3;	;kegg	C14233;	;gmelin	2250544;	;formula	C14H12O2
chebi:40896				beta-(1->4)-galactotriose		beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp	InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14+,15+,16-,17+,18+/m1/s1	beta-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Gal	beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose	FYGDTMLNYKFZSV-XJJKTWKOSA-N	OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	504.43710	C18H32O16	beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-galactose				pdbechem	B4G;	;reaxys	8375514;	;formula	C18H32O16;	;pmid	10230039	7763824
chebi:89190				PC(20:3(8Z,11Z,14Z)/18:0)		C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Phosphatidylcholine(20:3n6/18:0)	Lecithin	GPCho(20:3w6/18:0)	PC(20:3/18:0)	(2-{[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	1-Homo-gamma-linolenoyl-2-stearoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(38:3)	812.152	Phosphatidylcholine(20:3w6/18:0)	C46H86NO8P	InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25-26,44H,6-13,15,17-19,21,23-24,27-43H2,1-5H3/b16-14-,22-20-,26-25-/t44-/m1/s1	GPCho(20:3n6/18:0)	PC aa C38:3	1-Homo-g-linolenoyl-2-stearoyl-sn-glycero-3-phosphocholine	PC(20:3w6/18:0)	UTVPIFAQLMVRBR-DXLHFBPTSA-N	Phosphatidylcholine(20:3/18:0)	GPCho(20:3/18:0)	PC(20:3n6/18:0)	GPCho(38:3)	PC(38:3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08399;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H86NO8P;	;pmid	24023812
chebi:81041				OA-6129 B2		C[C@H](O)[C@@H]1[C@H]2CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO)=C(N2C1=O)C(O)=O	HNLNYXRYILRJHY-CIGZNWKYSA-N	C20H31N3O8S	InChI=1S/C20H31N3O8S/c1-10(25)14-11-8-12(15(19(30)31)23(11)18(14)29)32-7-6-21-13(26)4-5-22-17(28)16(27)20(2,3)9-24/h10-11,14,16,24-25,27H,4-9H2,1-3H3,(H,21,26)(H,22,28)(H,30,31)/t10-,11+,14+,16-/m0/s1	473.54000		chebi:46633		cas	82475-10-3;	;kegg	C17374;	;formula	C20H31N3O8S
chebi:58367				UDP-D-glucose(2-)		UDP-D-glucose	UDP-D-glucose dianion	InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1	C15H22N2O17P2	uridine 5'-[3-D-glucopyranosyl diphosphate]	OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O	564.28590	UDP-Glc(2-)	HSCJRCZFDFQWRP-RDKQLNKOSA-L				formula	C15H22N2O17P2
chebi:17958		chebi:2582	chebi:13758		alkyl cinnamate		147.15070	alkyl cinnamates	[*]OC(=O)C=Cc1ccccc1	an alkyl cinnamate	C9H7O2R	alkyl 3-phenylacrylate		chebi:36087		kegg	C06357;	;pmid	16968063	25145249	22414757	16608217;	;formula	C9H7O2R
chebi:31243				atazanavir sulfate		[H+].[H+].[O-]S([O-])(=O)=O.COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C	Reyataz	C38H54N6O11S	802.93520	C38H52N6O7.H2SO4	DQSGVVGOPRWTKI-QVFAWCHISA-N	InChI=1S/C38H52N6O7.H2O4S/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28;1-5(2,3)4/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47);(H2,1,2,3,4)/t29-,30-,31+,32+;/m0./s1	dimethyl (3S,8S,9S,12S)-9-benzyl-3,12-di-tert-butyl-8-hydroxy-4,11-dioxo-6-[4-(2-pyridyl)benzyl]-2,5,6,10,13-pentaazatetradecanedioate sulfate				cas	229975-97-7;	;drugbank	DB01072;	;kegg	D01276;	;formula	C38H54N6O11S	C38H52N6O7.H2SO4
chebi:31426				cloxazolam		349.21074	InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)	ZIXNZOBDFKSQTC-UHFFFAOYSA-N	C17H14Cl2N2O2	Clc1ccc2NC(=O)CN3CCOC3(c3ccccc3Cl)c2c1				cas	24166-13-0;	;kegg	D01268;	;formula	C17H14Cl2N2O2
chebi:102485				5-carboxy-2'-deoxyuridine		GAGYTXTVUMXAOC-RRKCRQDMSA-N	5-carboxy-2'-deoxyuridine	[C@@H]1(N2C(NC(=O)C(=C2)C(=O)O)=O)O[C@H](CO)[C@H](C1)O	2'-Deoxy-5-carboxyuridine	InChI=1S/C10H12N2O7/c13-3-6-5(14)1-7(19-6)12-2-4(9(16)17)8(15)11-10(12)18/h2,5-7,13-14H,1,3H2,(H,16,17)(H,11,15,18)/t5-,6+,7+/m0/s1	C10H12N2O7	272.212		chebi:19255	chebi:33859		cas	14599-46-3;	;hmdb	HMDB60774;	;pmid	28691	6116773	6048518	110152	22817898	14565347;	;formula	C10H12N2O7;	;reaxys	433778
chebi:28484		chebi:24930	chebi:43426	chebi:6069		isovaleric acid		3-Methylbuttersaeure	delphinic acid	GWYFCOCPABKNJV-UHFFFAOYSA-N	InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)	Isovaleric acid	CC(C)CC(O)=O	3-Methylbutanoic acid	102.13170	C5H10O2	isopropylacetic acid	3-methylbutanoic acid	3-methylbutyric acid	3-methyl-n-butyric acid	beta-methylbutyric acid	isobutylformic acid	isovalerianic acid	Isovalerate	ISOVALERIC ACID	Isovaleriansaeure	isopentanoic acid		chebi:38653	chebi:26666	chebi:39417		beilstein	1098522;	;pdbechem	IVA;	;kegg	C08262;	;formula	C5H10O2;	;gmelin	101117;	;lipid_maps_instance	LMFA01020181;	;cas	503-74-2;	;drugbank	DB03750;	;pmid	12743728;	;knapsack	C00001189
chebi:6369				Lamprolobine		C15H24N2O2	264.364	Lamprolobine	IFGFYNRAHYENJQ-CHWSQXEVSA-N	InChI=1S/C15H24N2O2/c18-14-7-3-8-15(19)17(14)11-12-5-4-10-16-9-2-1-6-13(12)16/h12-13H,1-11H2/t12-,13-/m1/s1	O=C1CCCC(=O)N1C[C@H]1CCCN2CCCC[C@H]12				cas	18688-40-9;	;kegg	C10769;	;knapsack	C00002223;	;formula	C15H24N2O2
chebi:130435				[(1R)-7-methoxy-9-methyl-2-(4-methylphenyl)sulfonyl-1'-(3-pyridinylmethyl)-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C31H36N4O4S	InChI=1S/C31H36N4O4S/c1-22-6-9-25(10-7-22)40(37,38)35-21-31(12-15-34(16-13-31)19-23-5-4-14-32-18-23)29-26-11-8-24(39-3)17-27(26)33(2)30(29)28(35)20-36/h4-11,14,17-18,28,36H,12-13,15-16,19-21H2,1-3H3/t28-/m0/s1	DQPBTBBLMJFMME-NDEPHWFRSA-N	CC1=CC=C(C=C1)S(=O)(=O)N2CC3(CCN(CC3)CC4=CN=CC=C4)C5=C([C@@H]2CO)N(C6=C5C=CC(=C6)OC)C	560.709				lincs	LSM-41984;	;formula	C31H36N4O4S
chebi:7824				oxcarbazepine		10,11-Dihydro-10-oxo-5H-dibenz(b,f)azepine-5-carboxamide	NC(=O)N1c2ccccc2CC(=O)c2ccccc12	InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)	oxcarbazepine	Oxcarbazepine	oxcarbazepinum	CTRLABGOLIVAIY-UHFFFAOYSA-N	oxcarbazepina	10-oxo-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide	252.26800	C15H12N2O2		chebi:3992		cas	28721-07-5;	;lincs	LSM-5219;	;kegg	C07492	D00533;	;pmid	21924464;	;formula	C15H12N2O2
chebi:119784				1-cyclohexyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea		319.424	CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)NC3CCCCC3	InChI=1S/C16H21N3O2S/c1-2-21-12-8-9-13-14(10-12)22-16(18-13)19-15(20)17-11-6-4-3-5-7-11/h8-11H,2-7H2,1H3,(H2,17,18,19,20)	QKSMMTXJKVNQMY-UHFFFAOYSA-N	C16H21N3O2S				lincs	LSM-31228;	;formula	C16H21N3O2S
chebi:34873				N-nitrosodiethylamine		Diethylnitrosamine	N,N-diethylnitrosamine	102.135	CCN(CC)N=O	WBNQDOYYEUMPFS-UHFFFAOYSA-N	N-ethyl-N-nitrosoethanamine	InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3	NDEA	diethylnitrosoamine	C4H10N2O	1,1-diethyl-2-oxohydrazine	N-Nitrosodiethylamine	DANA	DEN	N,N-diethylnitrosoamine		chebi:35803		cas	55-18-5;	;kegg	C14422;	;formula	C4H10N2O;	;beilstein	1744991;	;reaxys	1744991;	;pmid	24755254	24696076
chebi:84272				dodecamethylpentasiloxane		384.83930	C12H36O4Si5	dodecamethylpentasiloxane	FBZANXDWQAVSTQ-UHFFFAOYSA-N	C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	InChI=1S/C12H36O4Si5/c1-17(2,3)13-19(7,8)15-21(11,12)16-20(9,10)14-18(4,5)6/h1-12H3				cas	141-63-9;	;reaxys	1792965;	;formula	C12H36O4Si5;	;pmid	9105171	24255951	24753603	25518943
chebi:59894				(Z)-3-aminoacrylate		InChI=1S/C3H5NO2/c4-2-1-3(5)6/h1-2H,4H2,(H,5,6)/p-1/b2-1-	C3H4NO2	3-aminoacrylate	N\\C=C/C([O-])=O	(Z)-3-aminoacrylate	86.06940	YTLYLLTVENPWFT-UPHRSURJSA-M	aminoacrylate	(2Z)-3-aminoprop-2-enoate		chebi:35757		formula	C3H4NO2
chebi:16146		chebi:25116	chebi:14557		maleamate		114.07950	maleamate	C4H4NO3	(2Z)-4-amino-4-oxobut-2-enoate	NC(=O)\\C=C/C([O-])=O	InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/p-1/b2-1-	FSQQTNAZHBEJLS-UPHRSURJSA-M		chebi:35757		metacyc	MALEAMATE;	;formula	C4H4NO3
chebi:58409				alpha-D-mannose 1-phosphate(2-)		C6H11O9P	258.11990	OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O	alpha-D-mannose 1-phosphate	1-O-phosphonato-alpha-D-mannopyranose	InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6-/m1/s1	HXXFSFRBOHSIMQ-RWOPYEJCSA-L				beilstein	3911528;	;metacyc	MANNOSE-1P;	;formula	C6H11O9P
chebi:28179		chebi:46351	chebi:22701	chebi:3021		benzamide		InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)	C7H7NO	Benzoic acid amide	benzamide	121.13662	KXDAEFPNCMNJSK-UHFFFAOYSA-N	Phenylcarboxyamide	PhC(=O)NH2	Benzenecarboxamide	NC(=O)c1ccccc1	Benzoylamide	Phenylcarboxamide	PhC(O)NH2	Benzamide		chebi:22702		wikipedia	Benzamide;	;beilstein	385876;	;kegg	C09815;	;hmdb	HMDB04461;	;formula	C7H7NO;	;um-bbd_compid	c0368;	;cas	55-21-0;	;reaxys	385876;	;pmid	20133863
chebi:65619				chloropeptin II		[H][C@@]12NC(=O)[C@H](NC(=O)[C@@H](Cc3c[nH]c4cc(ccc34)-c3cc1cc(Oc1ccc(C[C@H](N(C)C(=O)[C@H](NC2=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@@H](C(O)=O)c2ccc(O)cc2)cc1)c3O)NC(=O)C(=O)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1	InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t43-,44+,46-,47-,48-,49-/m1/s1	alpha-(((8,13-bis(3,5-dichloro-4-hydroxyphenyl)-5-(((3,5-dichloro-4-hydroxyphenyl)oxoacetyl)amino)-2,4,5,6,7,8,9,10,10a,11,12,13,14,15,16,17-hexadecahydro-31-hydroxy-15-methyl-6,9,11,14-tetraoxo-18,21-etheno-1,27:23,26-dimethenopyrrolo(3',4':12,13)(1,4)diazacyclohexadecino(6,5-d)(1,7,10)oxadiazacyclohexadecin-16-yl)carbonyl)amino)-4-hydroxyphenylacetic acid	1328.76600	C61H45Cl6N7O15	JJGZGELTZPACID-OTLJHNKQSA-N	Complestatin		chebi:24533	chebi:25903	chebi:37407		kegg	C15695;	;formula	C61H45Cl6N7O15;	;cas	69598-75-0;	;reaxys	20323892;	;knapsack	C00016684;	;pmid	9066767
chebi:119697				N-[[(4R,5S)-8-(4-fluorophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)F)O[C@@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	C22H29FN2O6S2	InChI=1S/C22H29FN2O6S2/c1-15-12-25(16(2)14-26)33(29,30)22-10-7-18(17-5-8-19(23)9-6-17)11-20(22)31-21(15)13-24(3)32(4,27)28/h5-11,15-16,21,26H,12-14H2,1-4H3/t15-,16+,21-/m1/s1	500.607	COMCBBHOXAZBGZ-VWKPWSFCSA-N				lincs	LSM-31142;	;formula	C22H29FN2O6S2
chebi:8183				Physalien		CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C2=C(C)C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1	C72H116O4	InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/m1/s1	XACHQDDXHDTRLX-XLVVAOPESA-N	1045.692	Zeaxanthin dipalmitate	Physalien				cas	144-67-2;	;kegg	C08609;	;knapsack	C00003783;	;formula	C72H116O4
chebi:82194				Bromofenoxim		InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H/b16-6+	C13H7Br2N3O6	461.01900	XTFNPKDYCLFGPV-OMCISZLKSA-N	Oc1c(Br)cc(\\C=N\\Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)cc1Br				cas	13181-17-4;	;kegg	C19069;	;formula	C13H7Br2N3O6
chebi:91351				(2S)-1-(1H-indol-3-yl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-2-propanamine		YWTBGJGMTBHQTM-IBGZPJMESA-N	CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OC[C@H](CC4=CNC5=CC=CC=C54)N	C24H23N5O	InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1	397.473				lincs	LSM-1045;	;formula	C24H23N5O
chebi:67096				ytterbium(III) chloride		ytterbium(3+) trichloride	[Cl-].[Cl-].[Cl-].[Yb+3]	Cl3Yb	279.40000	Ytterbium trichloride	InChI=1S/3ClH.Yb/h3*1H;/q;;;+3/p-3	Ytterbium chloride	CKLHRQNQYIJFFX-UHFFFAOYSA-K				wikipedia	Ytterbium(III)_chloride;	;cas	10361-91-8;	;reaxys	16120858;	;formula	Cl3Yb
chebi:80966				2-(4'-Methylthio)butylmalic acid		CSCCCCC(O)(CC(O)=O)C(O)=O	MHYITDUVXNMMNZ-UHFFFAOYSA-N	236.28500	InChI=1S/C9H16O5S/c1-15-5-3-2-4-9(14,8(12)13)6-7(10)11/h14H,2-6H2,1H3,(H,10,11)(H,12,13)	C9H16O5S	2-(4'-Methylthio)butylmalate		chebi:35692		kegg	C17218;	;knapsack	C00007644;	;formula	C9H16O5S
chebi:89539				PC(18:3(6Z,9Z,12Z)/14:0)		1-g-Linolenoyl-2-myristoyl-sn-glycero-3-phosphocholine	trimethyl(2-{[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)azanium	PC(18:3/14:0)	Phosphatidylcholine(18:3n6/14:0)	GPCho(32:3)	Lecithin	Phosphatidylcholine(18:3w6/14:0)	C40H74NO8P	Phosphatidylcholine(18:3/14:0)	GPCho(18:3w6/14:0)	PC(18:3w6/14:0)	UXEFXNOSLOCOLX-ZCHSEWAGSA-N	GPCho(18:3/14:0)	1-gamma-Linolenoyl-2-myristoyl-sn-glycero-3-phosphocholine	PC(18:3n6/14:0)	Phosphatidylcholine(32:3)	727.993	GPCho(18:3n6/14:0)	InChI=1S/C40H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h14,16,19-20,23-24,38H,6-13,15,17-18,21-22,25-37H2,1-5H3/b16-14-,20-19-,24-23-/t38-/m1/s1	PC(32:3)	C([C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC aa C32:3		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08163;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C40H74NO8P;	;pmid	24023812
chebi:95903				(2S)-2-[(4R,5S)-8-(1-cyclopentenyl)-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C26H35N3O4S	InChI=1S/C26H35N3O4S/c1-19-15-29(20(2)18-30)34(31,32)26-12-11-22(21-8-4-5-9-21)14-24(26)33-25(19)17-28(3)16-23-10-6-7-13-27-23/h6-8,10-14,19-20,25,30H,4-5,9,15-18H2,1-3H3/t19-,20+,25-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO	UEIRNIQKIBOUIF-OHUGHZGNSA-N	485.641				lincs	LSM-7282;	;formula	C26H35N3O4S
chebi:90021				PS(18:1(9Z)/14:0)		PS(18:1/14:0)	Phosphatidylserine(32:1)	733.954	1-Oleoyl-2-myristoyl-sn-glycero-3-phosphoserine	Phosphatidylserine(18:1/14:0)	PS(18:1w9/14:0)	PSer(18:1n9/14:0)	PSer(18:1w9/14:0)	PSer(18:1/14:0)	PS(18:1n9/14:0)	PS(32:1)	PSer(32:1)	C38H72NO10P	HEKHACWHBXMEFM-ZZURSVERSA-N	InChI=1S/C38H72NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,34-35H,3-15,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/b17-16-/t34-,35+/m1/s1	[H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N	(2S)-2-amino-3-({hydroxy[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid	Phosphatidylserine(18:1w9/14:0)	Phosphatidylserine(18:1n9/14:0)		chebi:18303		hmdb	HMDB12385;	;pmid	20671299;	;formula	C38H72NO10P
chebi:43254				(4S)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one		(4S)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one	DEAAWXYGBWCVJW-VKHMYHEASA-N	[H]O[C@]1([H])N([H])C(=O)N([H])C([H])=C1[H]	C4H6N2O2	4-HYDROXY-3,4-DIHYDRO-1H-PYRIMIDIN-2-ONE	114.10272	InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-3,7H,(H2,5,6,8)/t3-/m0/s1				pdbechem	HPY;	;formula	C4H6N2O2
chebi:95124				LSM-6390		C15H20O3	CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C	248.318	InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3	KTEXNACQROZXEV-UHFFFAOYSA-N		chebi:73011		lincs	LSM-6390;	;formula	C15H20O3
chebi:91563				6-[(3-aminophenyl)methyl]-4-methyl-2-methylsulfinyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone		372.467	CN1C2=C(C3=C1C(=O)N(N=C3)CC4=CC(=CC=C4)N)SC(=C2)S(=O)C	InChI=1S/C17H16N4O2S2/c1-20-13-7-14(25(2)23)24-16(13)12-8-19-21(17(22)15(12)20)9-10-4-3-5-11(18)6-10/h3-8H,9,18H2,1-2H3	C17H16N4O2S2	ZWKJWVSEDISQIS-UHFFFAOYSA-N				lincs	LSM-1361;	;formula	C17H16N4O2S2
chebi:129441				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide		HTMJKWITGYZJOG-ZBNTXBBCSA-N	553.738	InChI=1S/C26H39N3O6S2/c1-18-16-29(19(2)17-30)26(31)22-14-21(28-37(32,33)25-9-7-13-36-25)10-11-23(22)35-20(3)8-5-6-12-34-24(18)15-27-4/h7,9-11,13-14,18-20,24,27-28,30H,5-6,8,12,15-17H2,1-4H3/t18-,19+,20-,24-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CNC	C26H39N3O6S2		chebi:24995		lincs	LSM-40992;	;formula	C26H39N3O6S2
chebi:113413				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)[C@@H](C)CO	C23H35N5O5S	InChI=1S/C23H35N5O5S/c1-17-7-5-8-21(11-17)34(31,32)26(4)14-22-18(2)13-27(19(3)15-29)23(30)9-6-10-28-20(16-33-22)12-24-25-28/h5,7-8,11-12,18-19,22,29H,6,9-10,13-16H2,1-4H3/t18-,19-,22+/m0/s1	493.621	GSLUEEWCAUTOBV-CNNODRBYSA-N		chebi:24995		lincs	LSM-24823;	;formula	C23H35N5O5S
chebi:37286				gadolinium(2+)		Gd(2+)	InChI=1S/Gd/q+2	[Gd++]	157.25000	gadolinium(2+)	gadolinium(II) cation	gadolinium(2+) ion	UVTDZAPQOTUWGV-UHFFFAOYSA-N	Gd				gmelin	336961;	;formula	Gd
chebi:61172				metoclopramide(2+)		InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)/p+2	TTWJBBZEZQICBI-UHFFFAOYSA-P	C14H24ClN3O2	2-chloro-4-{[2-(diethylammonio)ethyl]carbamoyl}-5-methoxyanilinium	301.81200	CC[NH+](CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC				formula	C14H24ClN3O2
chebi:62498				beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	1396.47600	N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp-(1<->1')-Cer	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	C59H102N3O33R		chebi:36642		pmid	429966;	;formula	C59H102N3O33R
chebi:109463				4-(2,4-dimethyl-5-thiazolyl)-N-(phenylmethyl)-2-thiazolamine		C15H15N3S2	NNJQVTFINZWWKM-UHFFFAOYSA-N	InChI=1S/C15H15N3S2/c1-10-14(20-11(2)17-10)13-9-19-15(18-13)16-8-12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3,(H,16,18)	CC1=C(SC(=N1)C)C2=CSC(=N2)NCC3=CC=CC=C3	301.432				lincs	LSM-20860;	;formula	C15H15N3S2
chebi:90539				1-[5-t-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]urea		CC=1C=CC(=CC1)N2N=C(C=C2NC(=O)NC3=NC(=CS3)CCOCC=4C=CC=CC4)C(C)(C)C	MZGQVTBIULKWER-UHFFFAOYSA-N	InChI=1S/C27H31N5O2S/c1-19-10-12-22(13-11-19)32-24(16-23(31-32)27(2,3)4)29-25(33)30-26-28-21(18-35-26)14-15-34-17-20-8-6-5-7-9-20/h5-13,16,18H,14-15,17H2,1-4H3,(H2,28,29,30,33)	489.634	N-{4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-N'-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea	C27H31N5O2S		chebi:59859		pdbechem	Z85;	;reaxys	22288593;	;formula	C27H31N5O2S
chebi:42533				4-FLUOROPHENOL		4-fluorophenol	C6H5FO	4-FLUOROPHENOL	112.10170				cas	371-41-5;	;pdbechem	FPN;	;kegg	C16485;	;formula	C6H5FO
chebi:111105				N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C29H41N3O5	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC	511.654	InChI=1S/C29H41N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,33H,8-10,15,17-19H2,1-4H3,(H,31,34)/t20-,21-,22-,27-/m1/s1	AOLQWFIMADKXQA-XAYSYOTPSA-N		chebi:24995		lincs	LSM-22548;	;formula	C29H41N3O5
chebi:72661				11-oxo-ent-cassa-12,15-dien-2alpha,3alpha-diol		C20H30O3	InChI=1S/C20H30O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-18,22-23H,1,7-8,10H2,2-5H3/t11-,13-,15-,16-,17+,18-,20-/m1/s1	(1S,4aR,4bR,6R,7S,8aS,10aR)-6,7-dihydroxy-1,4b,8,8-tetramethyl-2-vinyl-4a,4b,5,6,7,8,8a,9,10,10a-decahydrophenanthren-4(1H)-one	ZFELGQUOUOELBZ-YHDXIDRWSA-N	[H][C@]12CC[C@]3([H])C(C)(C)[C@H](O)[C@H](O)C[C@@]3(C)[C@]1([H])C(=O)C=C(C=C)[C@H]2C	2alpha,3alpha-dihydroxy-11-oxo-ent-cassa-12,15-diene	2alpha,3alpha-dihydroxy-11-keto-ent-cassa-12,15-diene	318.45040	11-keto-ent-cassa-12,15-dien-2alpha,3alpha-diol	(1S,4aR,4bR,6R,7S,8aS,10aR)-6,7-dihydroxy-2-ethenyl-1,4b,8,8-tetramethyl-4a,4b,5,6,7,8,8a,9,10,10a-decahydrophenanthren-4(1H)-one		chebi:51689	chebi:35681		formula	C20H30O3
chebi:127416				cyclopropyl-[(2S,3S)-2-(hydroxymethyl)-3-phenyl-1-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone		InChI=1S/C20H23N3O2S/c24-11-16-18(14-4-2-1-3-5-14)20(23(16)10-17-21-8-9-26-17)12-22(13-20)19(25)15-6-7-15/h1-5,8-9,15-16,18,24H,6-7,10-13H2/t16-,18+/m1/s1	369.482	C1CC1C(=O)N2CC3(C2)[C@H]([C@H](N3CC4=NC=CS4)CO)C5=CC=CC=C5	LUPCTIQIYASSGU-AEFFLSMTSA-N	C20H23N3O2S				lincs	LSM-38974;	;formula	C20H23N3O2S
chebi:100402				2-[(2S,4aS,12aS)-5-methyl-8-[[(3-methylanilino)-oxomethyl]amino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-chlorophenyl)methyl]acetamide		C31H33ClN4O5	SECMWWJMRQEFAV-PAUTXSKSSA-N	InChI=1S/C31H33ClN4O5/c1-19-6-5-8-21(14-19)34-31(39)35-22-10-13-27-24(15-22)30(38)36(2)26-12-11-23(41-28(26)18-40-27)16-29(37)33-17-20-7-3-4-9-25(20)32/h3-10,13-15,23,26,28H,11-12,16-18H2,1-2H3,(H,33,37)(H2,34,35,39)/t23-,26-,28+/m0/s1	577.072	CC1=CC(=CC=C1)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@H](O4)CC(=O)NCC5=CC=CC=C5Cl)N(C3=O)C				lincs	LSM-11777;	;formula	C31H33ClN4O5
chebi:51781				(E)-hex-2-en-4-ynal		InChI=1S/C6H6O/c1-2-3-4-5-6-7/h4-6H,1H3/b5-4+	NTDJURCPQZXMKS-SNAWJCMRSA-N	94.11124	(2E)-hex-2-en-4-ynal	[H]C(=O)\\C=C\\C#CC	C6H6O		chebi:51780		beilstein	2203519;	;formula	C6H6O
chebi:122690				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenoxybenzamide		C30H35N3O5	HUDWACAATGSXNV-CZBREUMFSA-N	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C30H35N3O5/c1-20-17-31-21(2)19-37-27-15-12-23(16-26(27)30(35)33(3)18-28(20)36-4)32-29(34)22-10-13-25(14-11-22)38-24-8-6-5-7-9-24/h5-16,20-21,28,31H,17-19H2,1-4H3,(H,32,34)/t20-,21-,28-/m0/s1	517.617		chebi:35618		lincs	LSM-34133;	;formula	C30H35N3O5
chebi:104196				N-(2-phenylethyl)-N-(phenylmethyl)-1-(3-phenylpropyl)-4-piperidinecarboxamide		BJEUNDABMRVMTC-UHFFFAOYSA-N	C1CN(CCC1C(=O)N(CCC2=CC=CC=C2)CC3=CC=CC=C3)CCCC4=CC=CC=C4	InChI=1S/C30H36N2O/c33-30(29-19-22-31(23-20-29)21-10-17-26-11-4-1-5-12-26)32(25-28-15-8-3-9-16-28)24-18-27-13-6-2-7-14-27/h1-9,11-16,29H,10,17-25H2	440.621	C30H36N2O				lincs	LSM-15560;	;formula	C30H36N2O
chebi:50362				cimetidine hydrochloride		C10H16N6S.HCl	InChI=1S/C10H16N6S.ClH/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11;/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14);1H	QJHCNBWLPSXHBL-UHFFFAOYSA-N	C10H17ClN6S	[H+].[Cl-].CN\\C(NCCSCc1nc[nH]c1C)=N\\C#N	288.80112	Tagamet	Cimetidine HCl				cas	70059-30-2;	;drugbank	DB00501;	;kegg	D03503;	;formula	C10H17ClN6S	C10H16N6S.HCl
chebi:96314				(2S)-2-[(4R,5S)-8-(2-fluorophenyl)-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@@H]1CN(C)CC4=CN=CC=C4)[C@@H](C)CO	C27H32FN3O4S	513.626	InChI=1S/C27H32FN3O4S/c1-19-15-31(20(2)18-32)36(33,34)27-11-10-22(23-8-4-5-9-24(23)28)13-25(27)35-26(19)17-30(3)16-21-7-6-12-29-14-21/h4-14,19-20,26,32H,15-18H2,1-3H3/t19-,20+,26-/m1/s1	JEPVQKOMBMDDOB-BVFVYWQFSA-N				lincs	LSM-7693;	;formula	C27H32FN3O4S
chebi:15387		chebi:55	chebi:10752	chebi:18445		(+)-cis-sabinol		152.23340	MDFQXBNVOAKNAY-BBBLOLIVSA-N	(+)-cis-Sabinol	Sabinol	InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,10+/m1/s1	(1S,3R,5S)-sabinol	C10H16O	(+)-cis-sabinol	[H][C@]12C[C@]1(C[C@@H](O)C2=C)C(C)C	(1S,3R,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol		chebi:26590		cas	471-16-9;	;kegg	C02213;	;knapsack	C00000831;	;formula	C10H16O
chebi:71874				phosphatidylethanolamine O-44:0 zwitterion		PE O-44:0	PE(O-44:0)	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	phosphatidylethanolamine(O-44:0)	846.2946	C49H100NO7P		chebi:68488		formula	C49H100NO7P
chebi:126272				N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4	InChI=1S/C34H45N3O7S2/c1-24-21-37(25(2)23-38)34(40)29-20-28(35-46(41,42)33-14-10-18-45-33)15-16-30(29)44-26(3)11-8-9-17-43-31(24)22-36(4)32(39)19-27-12-6-5-7-13-27/h5-7,10,12-16,18,20,24-26,31,35,38H,8-9,11,17,19,21-23H2,1-4H3/t24-,25+,26-,31-/m0/s1	AXIYWUVAYXRWBH-XZSHTLEFSA-N	671.870	C34H45N3O7S2		chebi:24995		lincs	LSM-37838;	;formula	C34H45N3O7S2
chebi:78877				1,3-indandione		indan-1,3-dione	146.14270	diketohydrindene	InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2	C9H6O2	1H-indene-1,3(2H)-dione	1,3-indanedione	1,3-indanone	1,3-diketohydrindene	UHKAJLSKXBADFT-UHFFFAOYSA-N	O=C1CC(=O)c2ccccc12		chebi:67265	chebi:76224	chebi:24789		cas	606-23-5;	;wikipedia	1\,3-Indandione;	;reaxys	1210061;	;formula	C9H6O2
chebi:76464				(2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,9Z,12Z,15Z,18Z,21Z)-tetracosa-2,9,12,16,18,21-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,25-24+/t34-,38-,39-,40+,44-/m1/s1	C45H66N7O17P3S	1102.02900	2trans,9cis,12cis,15cis,18cis,21cis-tetracosahexaenoyl-CoA(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	MMZJVINJFSRJOK-CYNJBPNESA-J	(2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA	(2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-coenzyme A(4-)		chebi:58856		formula	C45H66N7O17P3S
chebi:110042				(2R)-2-[(4R,5S)-5-[(dimethylamino)methyl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C21H32N2O4S/c1-15(2)7-8-18-9-10-21-19(11-18)27-20(13-22(5)6)16(3)12-23(17(4)14-24)28(21,25)26/h9-11,15-17,20,24H,12-14H2,1-6H3/t16-,17-,20-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@@H]1CN(C)C)[C@H](C)CO	408.557	C21H32N2O4S	WPCNIHGKOXVEOP-MBOZVWFJSA-N		chebi:35618		lincs	LSM-21469;	;formula	C21H32N2O4S
chebi:131548				N-pentacosanoyl-14-methylhexadecasphingosine		N-[(2S,3R,4E)-1,3-dihydroxy-14-methylhexadec-4-en-2-yl]pentacosanamide	Cer 42:1;3	650.115	N-pentacosanoyl-14-methylhexadecasphing-4-enine	C(CCCCCC(CC)C)CC\\C=C\\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO	C42H83NO3	InChI=1S/C42H83NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-42(46)43-40(38-44)41(45)36-33-30-27-25-24-26-29-32-35-39(3)5-2/h33,36,39-41,44-45H,4-32,34-35,37-38H2,1-3H3,(H,43,46)/b36-33+/t39?,40-,41+/m0/s1	Cer (d17:1;3/25:0)	WZIDRQSTDHWOFE-APFDGTSBSA-N		chebi:17761		pmid	23894595;	;formula	C42H83NO3
chebi:83523				pethoxamide		CCOCCN(C(=O)CCl)C(=C(C)C)c1ccccc1	CSWIKHNSBZVWNQ-UHFFFAOYSA-N	C16H22ClNO2	InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3	pethoxamid	295.80400	2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-en-1-yl)acetamide		chebi:29347	chebi:25698		cas	106700-29-2;	;patent	WO0217719	EP1315420;	;reaxys	4873772;	;formula	C16H22ClNO2;	;pesticides	pethoxamid
chebi:76542				(2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,7Z,10Z,13Z,16Z)-docosa-2,7,10,13,16-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	1080.02300	C43H68N7O17P3S	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4-7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36-,37-,38+,42-/m1/s1	XSIBQUOFLNIVEK-XPBIURITSA-N	(2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-coenzyme A		chebi:33184	chebi:51006		formula	C43H68N7O17P3S
chebi:64872		chebi:76586		2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)		1-{[{[(2R)-2-(acyloxy)-2-hydroxypropyl]oxy}(hydroxy)phosphinato]oxy}-1D-myo-inositol	2-acyl-sn-glycero-3-phospho-D-myo-inositol	C10H17O12PR	OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O		chebi:78233	chebi:68498		formula	C10H17O12PR
chebi:59633				mycothiol S-conjugate		mycothiol S-conjugates	CC(=O)N[C@@H](CS[*])C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	485.48300	C17H29N2O12SR	mycothiol S-conjugate		chebi:37449		pmid	18772286;	;formula	C17H29N2O12SR
chebi:85939				cis-3-octenoyl-CoA		CSCVMTFVEARIET-IJKSGAABSA-N	cis-oct-3-enoyl-CoA	cis-oct-3-enoyl-coenzyme A	(Z)-oct-3-enoyl-CoA	InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h7-8,16-18,22-24,28,39-40H,4-6,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b8-7-/t18-,22-,23-,24+,28-/m1/s1	CCCC\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C29H48N7O17P3S	891.71400	(3Z)-octenoyl-CoA	cis-3-octenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(3Z)-oct-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	(3Z)-octenoyl-coenzyme A	(Z)-oct-3-enoyl-coenzyme A		chebi:61907	chebi:51006		reaxys	11165741;	;formula	C29H48N7O17P3S
chebi:118813				N-[(3-fluorophenyl)methyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		C1=CC(=CC(=C1)F)CNC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	ORVKPQZRJOTCIB-SLFFLAALSA-N	C23H23F4N3O4	InChI=1S/C23H23F4N3O4/c24-16-3-1-2-14(10-16)12-28-21(32)11-18-8-9-19(20(13-31)34-18)30-22(33)29-17-6-4-15(5-7-17)23(25,26)27/h1-10,18-20,31H,11-13H2,(H,28,32)(H2,29,30,33)/t18-,19-,20+/m0/s1	481.441				lincs	LSM-30262;	;formula	C23H23F4N3O4
chebi:132785				beta-D-glucosyl-(1<->1')-N-pentacosanoyl-14-methylhexadecasphingosine		812.256	C(CCCCCC(CC)C)CC\\C=C\\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO	GlcCer 42:1;3	JSVJUAWJQBUWJW-VZJKPVBPSA-N	HexCer(d17:1;3/25:0)	HexCer 42:1;3	C48H93NO8	InChI=1S/C48H93NO8/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-44(52)49-41(39-56-48-47(55)46(54)45(53)43(38-50)57-48)42(51)36-33-30-27-25-24-26-29-32-35-40(3)5-2/h33,36,40-43,45-48,50-51,53-55H,4-32,34-35,37-39H2,1-3H3,(H,49,52)/b36-33+/t40?,41-,42+,43+,45+,46-,47+,48+/m0/s1	N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxy-14-methylhexadec-4-en-2-yl]pentacosanamide	beta-D-glucosyl-(1<->1')-N-pentacosanoyl-14-methylhexadecasphing-4-enine	GlcCer(d17:1;3/25:0)		chebi:83264		formula	C48H93NO8
chebi:70252				4'-O-methylgallocatechin		InChI=1S/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5,13,15,17-21H,6H2,1H3/t13-,15+/m0/s1	COc1c(O)cc(cc1O)[C@H]1Oc2cc(O)cc(O)c2C[C@@H]1O	C16H16O7	ITDYPNOEEHONAH-DZGCQCFKSA-N	(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol	320.29400				pmid	21080642;	;formula	C16H16O7
chebi:68358				dehydroeburiconic acid		InChI=1S/C31H48O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h19,21-22,25H,3,9-18H2,1-2,4-8H3,(H,33,34)/t21-,22-,25+,29-,30-,31+/m1/s1	468.71100	24-methylidene-3-oxolanost-8-en-21-oic acid	CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(O)=O	KBZOWVQYHZLSSX-DIQRFASRSA-N	fomefficinic acid A	C31H48O3		chebi:36130	chebi:25384		reaxys	3179399;	;formula	C31H48O3;	;pmid	21250700
chebi:35988				1,5-diazabicyclo[3.3.1]nonane		1,5-diazabicyclo[3.3.1]nonane	C1CN2CCCN(C1)C2	1,5-Diazabicyclo(3.3.1)nonane	HYTQTNKKOHXGKR-UHFFFAOYSA-N	126.19954	InChI=1S/C7H14N2/c1-3-8-5-2-6-9(4-1)7-8/h1-7H2	C7H14N2		chebi:18945		beilstein	605609;	;cas	281-17-4;	;formula	C7H14N2
chebi:81138				Sugetriol		252.34930	InChI=1S/C15H24O3/c1-7-11(17)6-15-8(2)10(16)5-9(14(15,3)4)13(18)12(7)15/h8-11,13,16-18H,5-6H2,1-4H3/t8-,9-,10+,11+,13+,15?/m1/s1	VHGXIMBEBNQFKD-FVBIHALLSA-N	C[C@@H]1[C@@H](O)C[C@@H]2[C@H](O)C3=C(C)[C@@H](O)CC13C2(C)C	C15H24O3				kegg	C17502;	;formula	C15H24O3
chebi:60538				Mo(V)-molybdopterin cytosine dinucleotide(2-)		GISCHECZIOGHRK-MQPNXHJTSA-G	InChI=1S/C19H26N8O13P2S2.Mo.3H2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;;/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30);;3*1H2/q;+5;;;/p-7/t5-,6-,8+,10-,11-,16-,17-;;;;/m1..../s1	Mo(V)-molybdopterin cytosine dinucleotide dianion	C19H25MoN8O16P2S2	[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](O)(O)(O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2	Mo(V)-molybdopterin cytosine dinucleotide	843.46000				formula	C19H25MoN8O16P2S2
chebi:122937				1-[(1R,3S,4aS,9aR)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(4-methoxyphenyl)urea		COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)N5CCC6=CC=CC=C6C5	C31H33N3O6	XMRNAPLDHHXMNZ-QHBLOKIQSA-N	543.611	InChI=1S/C31H33N3O6/c1-38-23-9-6-21(7-10-23)32-31(37)33-22-8-11-27-25(14-22)26-15-24(39-28(18-35)30(26)40-27)16-29(36)34-13-12-19-4-2-3-5-20(19)17-34/h2-11,14,24,26,28,30,35H,12-13,15-18H2,1H3,(H2,32,33,37)/t24-,26-,28+,30+/m0/s1				lincs	LSM-34380;	;formula	C31H33N3O6
chebi:129378				(6S,7R,8R)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		COCC(=O)N1C[C@@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=CC=C4F	InChI=1S/C22H23FN2O4/c1-29-13-21(28)24-10-18-22(19(12-26)25(18)20(27)11-24)15-8-6-14(7-9-15)16-4-2-3-5-17(16)23/h2-9,18-19,22,26H,10-13H2,1H3/t18-,19+,22-/m1/s1	ZZVYHDNDRLPCJL-XQBPLPMBSA-N	398.428	C22H23FN2O4				lincs	LSM-40929;	;formula	C22H23FN2O4
chebi:65454				asphodelin A-4'-O-beta-glucoside		448.37690	C21H20O11	InChI=1S/C21H20O11/c22-7-14-17(26)18(27)19(28)21(32-14)30-9-2-4-10(12(24)6-9)15-16(25)11-3-1-8(23)5-13(11)31-20(15)29/h1-6,14,17-19,21-28H,7H2/t14-,17-,18+,19-,21-/m1/s1	4-(4,7-dihydroxy-2-oxo-2H-chromen-3-yl)-3-hydroxyphenyl beta-D-glucopyranoside	OEZWCAHAQBRTTP-FKRBRYKNSA-N	OC[C@H]1O[C@@H](Oc2ccc(c(O)c2)-c2c(O)c3ccc(O)cc3oc2=O)[C@H](O)[C@@H](O)[C@@H]1O	3-(2'-hydroxy-p-O-beta-D-glucopyranosyloxyphenyl)-4,7-dihydroxy-2H-1-benzopyran-2-one		chebi:22798		reaxys	11288781;	;formula	C21H20O11;	;pmid	17253862
chebi:68846				alpha-Glu-Val		L-alpha-Glu-L-Val	(4S)-4-amino-5-{[(1S)-1-carboxy-2-methylpropyl]amino}-5-oxopentanoic acid	L-alpha-glutamyl-L-valine	CC(C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O	SITLTJHOQZFJGG-XPUUQOCRSA-N	C10H18N2O5	Glutamylvaline	Glutamyl-Valine	L-Glu-L-Val	L-glutamyl-L-valine	246.26030	InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-9(15)6(11)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,8-/m0/s1		chebi:24323		cas	5879-06-1;	;hmdb	HMDB28832;	;pmid	22770225;	;formula	C10H18N2O5;	;reaxys	1714273
chebi:67099				potassium 2-(N-morpholino)ethanesulfonate		IMFIKFZWLAWMQE-UHFFFAOYSA-M	233.32700	[K+].[O-]S(=O)(=O)CCN1CCOCC1	MES potassium salt	C6H12KNO4S	4-Morpholineethanesulfonic acid, potassium salt (1:1)	potassium MES	potassium 2-(morpholin-4-yl)ethanesulfonate	2-(N-morpholino)ethanesulfonic acid potassium salt	InChI=1S/C6H13NO4S.K/c8-12(9,10)6-3-7-1-4-11-5-2-7;/h1-6H2,(H,8,9,10);/q;+1/p-1	4-Morpholineethanesulfonic acid, potassium salt				reaxys	16743380;	;formula	C6H12KNO4S
chebi:100121				1-[(5R,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea		InChI=1S/C28H37FN4O4/c1-18-14-33(15-20-9-10-20)19(2)17-37-25-13-21(30-28(35)31-24-8-6-5-7-23(24)29)11-12-22(25)27(34)32(3)16-26(18)36-4/h5-8,11-13,18-20,26H,9-10,14-17H2,1-4H3,(H2,30,31,35)/t18-,19+,26+/m1/s1	C28H37FN4O4	SXLNUQFFJOVPKX-MVYHEMRASA-N	512.617	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4		chebi:24995		lincs	LSM-11500;	;formula	C28H37FN4O4
chebi:73076				(9Z)-3-hydroxyoctadecenoylcarnitine		InChI=1S/C25H47NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h12-13,22-23,27H,5-11,14-21H2,1-4H3/b13-12-	YBCVTTMMURGSEY-SEYXRHQNSA-N	CCCCCCCC\\C=C/CCCCCC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	C25H47NO5	9-cis-3-hydroxyoctadecenoylcarnitine	3-hydroxyoleoylcarnitine	441.64440	3-{[(9Z)-3-hydroxyoctadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoate	3-{[(9Z)-3-hydroxyoctadec-9-enoyl]oxy}-4-(trimethylammonio)butanoate		chebi:17387		pmid	23315938;	;formula	C25H47NO5
chebi:104773				1-cyclohexyl-3-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C30H50N4O5	546.743	InChI=1S/C30H50N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h14-15,17,21-24,28,35H,6-13,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22+,23+,28-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C	VUABGABXFJSUSX-YFUNBVQMSA-N		chebi:24995		lincs	LSM-16136;	;formula	C30H50N4O5
chebi:126731				[(3aR,4R,9bR)-8-(3-methoxyphenyl)-1-(2-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		C26H28N2O4S	464.579	CC1=CC=CC=C1S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CC(=CC=C5)OC)N[C@H]3CO	RRFOQXNARJTCOZ-LJGDZFJRSA-N	InChI=1S/C26H28N2O4S/c1-17-6-3-4-9-25(17)33(30,31)28-13-12-21-24(16-29)27-23-11-10-19(15-22(23)26(21)28)18-7-5-8-20(14-18)32-2/h3-11,14-15,21,24,26-27,29H,12-13,16H2,1-2H3/t21-,24+,26-/m1/s1				lincs	LSM-38294;	;formula	C26H28N2O4S
chebi:87257				monoacylglycerol 18:2		C21H38O4	354.525	MG(18:2)	[*]OCC(CO[*])O[*]	monoacylglycerol (18:2)		chebi:17408		pmid	25502724;	;formula	C21H38O4
chebi:117395				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		C21H25N3O6S	InChI=1S/C21H25N3O6S/c1-31(27,28)24-14-2-3-18-16(8-14)17-9-15(29-19(12-25)21(17)30-18)10-20(26)23-11-13-4-6-22-7-5-13/h2-8,15,17,19,21,24-25H,9-12H2,1H3,(H,23,26)/t15-,17+,19+,21-/m1/s1	447.507	IMSLJZJFFZYXRC-ZWVMGRIOSA-N	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=NC=C4		chebi:35358		lincs	LSM-28844;	;formula	C21H25N3O6S
chebi:70598				Penasin E		451.76840	InChI=1S/C29H57NO2/c1-3-4-5-16-19-22-26(2)23-20-17-14-12-10-8-6-7-9-11-13-15-18-21-24-28-29(31)27(30)25-32-28/h7,9,26-29,31H,3-6,8,10-25,30H2,1-2H3/b9-7-/t26?,27-,28-,29-/m0/s1	OUKNGSYCVUDFOT-VUDYHDPXSA-N	C29H57NO2	(2S,3S,4S)-4-Amino-2-[(7Z)-17-methyl-7-tetracosen-1-yl]tetrahydro-3-furanol	CCCCCCCC(C)CCCCCCCC\\C=C/CCCCCC[C@@H]1OC[C@H](N)[C@@H]1O				pmid	20949915;	;formula	C29H57NO2
chebi:58685				3''-deamino-3''-oxonicotianaminium(1-)		(2S)-1-{(3S)-3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl}azetidinium-2-carboxylate	C12H17N2O7	3''-deamino-3''-oxonicotianamine	[O-]C(=O)[C@H](CC[NH+]1CC[C@H]1C([O-])=O)[NH2+]CCC(=O)C([O-])=O	InChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-/m0/s1	PSBHIGYNXQIUQY-YUMQZZPRSA-M	301.27260		chebi:35753		formula	C12H17N2O7
chebi:116644				3-chloro-1-benzothiophene-2-carboxylic acid [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] ester		CQFMERDFIJAWPC-UHFFFAOYSA-N	C19H12ClNO5S	C1C(=O)NC2=C(O1)C=CC(=C2)C(=O)COC(=O)C3=C(C4=CC=CC=C4S3)Cl	401.822	InChI=1S/C19H12ClNO5S/c20-17-11-3-1-2-4-15(11)27-18(17)19(24)26-8-13(22)10-5-6-14-12(7-10)21-16(23)9-25-14/h1-7H,8-9H2,(H,21,23)				lincs	LSM-28099;	;formula	C19H12ClNO5S
chebi:103202				N-[(4S,7R,8R)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C27H35F2N3O5	519.582	InChI=1S/C27H35F2N3O5/c1-17-12-32(13-19-10-20(28)6-8-23(19)29)18(2)15-37-24-9-7-21(30-26(33)16-35-4)11-22(24)27(34)31(3)14-25(17)36-5/h6-11,17-18,25H,12-16H2,1-5H3,(H,30,33)/t17-,18+,25+/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=C(C=CC(=C3)F)F	ZVOSTPFCAQQCID-UZEJHQAJSA-N		chebi:24995		lincs	LSM-14547;	;formula	C27H35F2N3O5
chebi:115964				N-[(5S,6S,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		C27H34FN3O5	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C	499.575	InChI=1S/C27H34FN3O5/c1-6-25(32)29-19-11-12-21-23(13-19)36-16-18(3)31(27(34)20-9-7-8-10-22(20)28)14-17(2)24(35-5)15-30(4)26(21)33/h7-13,17-18,24H,6,14-16H2,1-5H3,(H,29,32)/t17-,18-,24+/m0/s1	KOWUZEVVBMMFIA-LLJLJFOGSA-N		chebi:24995		lincs	LSM-27420;	;formula	C27H34FN3O5
chebi:22748				benzyl 2-methyl-3-hydroxybutanoate		208.25360	InChI=1S/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3	CC(O)C(C)C(=O)OCc1ccccc1	benzyl 3-hydroxy-2-methylbutanoate	C12H16O3	VDARBCCMTDKLBW-UHFFFAOYSA-N		chebi:35748	chebi:90628		formula	C12H16O3
chebi:38406		chebi:60309		4-nitrophenyl N-acetyl-beta-D-galactosaminide		OMRLTNCLYHKQCK-RKQHYHRCSA-N	C14H18N2O8	4-nitrophenyl 2-acetamido-2-deoxy-beta-D-galactopyranoside	InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12+,13-,14-/m1/s1	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc1ccc(cc1)[N+]([O-])=O	342.30130		chebi:28451		beilstein	96194;	;cas	14948-96-0;	;pmid	19913595;	;formula	C14H18N2O8
chebi:128369				1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		584.630	InChI=1S/C31H35F3N4O4/c1-20-16-38(21(2)19-39)29(40)26-15-25(36-30(41)35-24-7-5-4-6-8-24)13-14-27(26)42-28(20)18-37(3)17-22-9-11-23(12-10-22)31(32,33)34/h4-15,20-21,28,39H,16-19H2,1-3H3,(H2,35,36,41)/t20-,21+,28-/m1/s1	C31H35F3N4O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	RUOZLMFIBHXSJW-PHVLTXCSSA-N				lincs	LSM-39924;	;formula	C31H35F3N4O4
chebi:128361				1-[(2S,3R)-1-(cyclopropylmethyl)-3-[4-(4-fluorophenyl)phenyl]-2-(hydroxymethyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone		394.483	C24H27FN2O2	InChI=1S/C24H27FN2O2/c1-16(29)26-14-24(15-26)23(22(13-28)27(24)12-17-2-3-17)20-6-4-18(5-7-20)19-8-10-21(25)11-9-19/h4-11,17,22-23,28H,2-3,12-15H2,1H3/t22-,23-/m1/s1	CC(=O)N1CC2(C1)[C@@H]([C@H](N2CC3CC3)CO)C4=CC=C(C=C4)C5=CC=C(C=C5)F	MTVJASOJIYMHQI-DHIUTWEWSA-N				lincs	LSM-39916;	;formula	C24H27FN2O2
chebi:68032				Eusynstyelamide D		InChI=1S/C30H36Br2N6O4/c31-19-5-7-21-18(16-36-24(21)13-19)15-29(41)26(23-17-37-25-14-20(32)6-8-22(23)25)30(42,27(39)35-11-3-1-9-33)38(28(29)40)12-4-2-10-34/h5-8,13-14,16-17,26,36-37,41-42H,1-4,9-12,15,33-34H2,(H,35,39)/t26-,29+,30+/m1/s1	704.45300	NCCCCNC(=O)[C@@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCN	C30H36Br2N6O4	PIHIJDUVKHNVTR-POLDFPFKSA-N	(2S,3R,4S)-N,1-bis(4-aminobutyl)-3-(6-bromo-1H-indol-3-yl)-4-[(6-bromo-1H-indol-3-yl)methyl]-2,4-dihydroxy-5-oxopyrrolidine-2-carboxamide		chebi:22475		pmid	21370896;	;formula	C30H36Br2N6O4
chebi:92032				cyclopropanecarboxylic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		InChI=1S/C20H16N2O3S/c23-19(15-10-11-15)24-12-3-4-13-26-20-22-21-18(25-20)17-9-5-7-14-6-1-2-8-16(14)17/h1-2,5-9,15H,10-13H2	C20H16N2O3S	VJICXSGFDHBEPP-UHFFFAOYSA-N	364.419	C1CC1C(=O)OCC#CCSC2=NN=C(O2)C3=CC=CC4=CC=CC=C43				lincs	LSM-2010;	;formula	C20H16N2O3S
chebi:121057				N-(3-chlorophenyl)-3-[ethyl(phenyl)sulfamoyl]-4-fluorobenzamide		C21H18ClFN2O3S	IRCBCZWNDSWXMQ-UHFFFAOYSA-N	InChI=1S/C21H18ClFN2O3S/c1-2-25(18-9-4-3-5-10-18)29(27,28)20-13-15(11-12-19(20)23)21(26)24-17-8-6-7-16(22)14-17/h3-14H,2H2,1H3,(H,24,26)	CCN(C1=CC=CC=C1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NC3=CC(=CC=C3)Cl)F	432.897		chebi:22702		lincs	LSM-32500;	;formula	C21H18ClFN2O3S
chebi:123599				1-(4-chlorophenyl)-3-[(2R,3R,6R)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		InChI=1S/C22H30ClN5O4/c23-15-3-5-16(6-4-15)24-21(30)25-18-8-7-17(32-19(18)14-29)9-12-28-13-20(26-27-28)22(31)10-1-2-11-22/h3-6,13,17-19,29,31H,1-2,7-12,14H2,(H2,24,25,30)/t17-,18-,19+/m1/s1	C22H30ClN5O4	C1CCC(C1)(C2=CN(N=N2)CC[C@H]3CC[C@H]([C@@H](O3)CO)NC(=O)NC4=CC=C(C=C4)Cl)O	463.958	CRKZLQDDCDYEJL-QRVBRYPASA-N				lincs	LSM-35041;	;formula	C22H30ClN5O4
chebi:90832				NMNH(2-)		C11H15N2O8P	XQHMUSRSLNRVGA-TURQNECASA-L	reduced beta-nicotinamide D-ribonucleotide	C1(C(=O)N)=CN([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H]([C@H]2O)O)C=CC1	InChI=1S/C11H17N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1,3-4,7-9,11,14-15H,2,5H2,(H2,12,16)(H2,17,18,19)/p-2/t7-,8-,9-,11-/m1/s1	334.220				formula	C11H15N2O8P
chebi:96827				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		509.621	InChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)6-5-11-28-19(12-24-25-28)16-34-22(17)14-26(3)35(31,32)21-9-7-20(33-4)8-10-21/h7-10,12,17-18,22,29H,5-6,11,13-16H2,1-4H3/t17-,18+,22+/m0/s1	C23H35N5O6S	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO	QVFRXOMYJDWMPT-NJNPRVFISA-N		chebi:24995		lincs	LSM-8206;	;formula	C23H35N5O6S
chebi:34704				dihydro-beta-ergocryptine mesylate		C33H47N5O8S	673.82000	YKEUOHBRJUALFI-LWPOTHECSA-N	Dihydro-beta-ergocryptine mesylate	9,10-dihydro-beta-ergocryptine methanesulfonate	CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)CC)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C	InChI=1S/C32H43N5O5.CH4O3S/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t18?,20-,22-,24-,25+,27+,31-,32+;/m1./s1	9,10-dihydro-beta-ergocryptine mesylate	dihydro-beta-ergocryptine methanesulfonate				beilstein	8606672;	;cas	65914-79-6;	;kegg	C14054;	;formula	C33H47N5O8S
chebi:100361				LSM-11736		RPGWXCDGQSLPTH-VDWGHMIBSA-N	InChI=1S/C32H38N4O3/c1-22-17-36(23(2)20-37)32(38)31-30(27-13-7-8-14-28(27)35(31)4)26-12-6-5-11-25(26)21-39-29(22)19-34(3)18-24-10-9-15-33-16-24/h5-16,22-23,29,37H,17-21H2,1-4H3/t22-,23-,29-/m1/s1	526.670	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CN=CC=C4)C5=CC=CC=C5N2C)[C@H](C)CO	C32H38N4O3		chebi:46867		lincs	LSM-11736;	;formula	C32H38N4O3
chebi:31868				Moxisylyte hydrochloride		C16H26NO3.Cl	Opilon (TN)	Moxisylyte hydrochloride				cas	964-52-3;	;kegg	D01571;	;formula	C16H26NO3.Cl
chebi:48316				triphosphate(4-)		OP(=O)(OP([O-])([O-])=O)OP([O-])([O-])=O	253.92322	HP3O10(4-)	hydrogen triphosphate	UNXRWKVEANCORM-UHFFFAOYSA-J	HO10P3	InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-4				gmelin	365536;	;formula	HO10P3
chebi:50713				pentahomomethionine		GYYOKOIBHIWNHE-UHFFFAOYSA-N	219.34528	CSCCCCCCCC(N)C(O)=O	C10H21NO2S	InChI=1S/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)	2-amino-9-(methylsulfanyl)nonanoic acid		chebi:83925	chebi:26834		kegg	C17229;	;knapsack	C00007652;	;formula	C10H21NO2S
chebi:79246				9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O	InChI=1S/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-19,21,26-28,32,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/t18-,19-,21+,26+,27+,28-,32+,34-/m0/s1	3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]propanooyl-coenzyme A	9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-coenzyme A	IWNWMTZIJPUDPV-MDQHZGBLSA-N	3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]propanooyl-CoA	987.79800	C34H52N7O19P3S		chebi:17984		formula	C34H52N7O19P3S
chebi:95165				4-amino-1-[4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3,5-triazin-2-one		228.206	XAUDJQYHKZQPEU-UHFFFAOYSA-N	C1C(C(OC1N2C=NC(=NC2=O)N)CO)O	C8H12N4O4	InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)				lincs	LSM-6440;	;formula	C8H12N4O4
chebi:107494				4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-4-oxazolyl]methyl]morpholine		InChI=1S/C16H17F3N2O2/c1-11-14(10-21-5-7-22-8-6-21)20-15(23-11)12-3-2-4-13(9-12)16(17,18)19/h2-4,9H,5-8,10H2,1H3	326.314	FXCQJWRNGGAQKW-UHFFFAOYSA-N	C16H17F3N2O2	CC1=C(N=C(O1)C2=CC(=CC=C2)C(F)(F)F)CN3CCOCC3				lincs	LSM-18849;	;formula	C16H17F3N2O2
chebi:74665				(10Z,13Z,16Z)-3-oxodocosatrienoyl-CoA		(10Z,13Z,16Z)-3-ketodocosatrienoyl-CoA	3-oxo-C22:3(omega-6)-CoA	1098.03800	GPKHWNMCLWDFOL-VCMLSESPSA-N	CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C43H70N7O18P3S	(10Z,13Z,16Z)-3-ketodocosatrienoyl-coenzyme A	(10Z,13Z,16Z)-3-oxodocosatrienoyl-coenzyme A	InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,29-30,32,36-38,42,54-55H,4-7,10,13,16-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b9-8-,12-11-,15-14-/t32-,36-,37-,38+,42-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}		chebi:61910	chebi:51006	chebi:15489		formula	C43H70N7O18P3S
chebi:55482				4-(2-nitrobutyl)morpholine		4-(2-nitrobutyl)-morpholine	N-(2-Nitrobutyl)morpholine	CCC(CN1CCOCC1)[N+]([O-])=O	4-(2-nitrobutyl)morpholine	GQHVWDKJTDUZRP-UHFFFAOYSA-N	188.22420	C8H16N2O3	InChI=1S/C8H16N2O3/c1-2-8(10(11)12)7-9-3-5-13-6-4-9/h8H,2-7H2,1H3				beilstein	149001;	;cas	2224-44-4;	;pmid	8930473;	;formula	C8H16N2O3;	;patent	US5489588
chebi:107730				[4-[(2-chlorophenyl)methylsulfonyl]-3-nitrophenyl]-[4-(2-pyridinyl)-1-piperazinyl]methanone		InChI=1S/C23H21ClN4O5S/c24-19-6-2-1-5-18(19)16-34(32,33)21-9-8-17(15-20(21)28(30)31)23(29)27-13-11-26(12-14-27)22-7-3-4-10-25-22/h1-10,15H,11-14,16H2	500.957	C1CN(CCN1C2=CC=CC=N2)C(=O)C3=CC(=C(C=C3)S(=O)(=O)CC4=CC=CC=C4Cl)[N+](=O)[O-]	ASWWIJZCKSFRRK-UHFFFAOYSA-N	C23H21ClN4O5S				lincs	LSM-19108;	;formula	C23H21ClN4O5S
chebi:128714				N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		C36H55N3O6S	YKADZYQVAJPHMU-XMUPGDTHSA-N	InChI=1S/C36H55N3O6S/c1-26-14-17-32(18-15-26)46(42,43)37-31-16-19-34-33(21-31)36(41)39(28(3)25-40)22-27(2)35(44-20-10-9-11-29(4)45-34)24-38(5)23-30-12-7-6-8-13-30/h14-19,21,27-30,35,37,40H,6-13,20,22-25H2,1-5H3/t27-,28+,29-,35+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4	657.906		chebi:24995		lincs	LSM-40268;	;formula	C36H55N3O6S
chebi:118057				N-(2,3-dihydro-1H-inden-2-yl)-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C24H28N2O6S/c1-31-19-7-4-8-21(13-19)33(29,30)26-22-10-9-20(32-23(22)15-27)14-24(28)25-18-11-16-5-2-3-6-17(16)12-18/h2-10,13,18,20,22-23,26-27H,11-12,14-15H2,1H3,(H,25,28)/t20-,22-,23-/m0/s1	COC1=CC(=CC=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NC3CC4=CC=CC=C4C3	472.556	UBQLRBWDFCIPMC-PMVMPFDFSA-N	C24H28N2O6S		chebi:35358		lincs	LSM-29506;	;formula	C24H28N2O6S
chebi:36693				1,3-dichlorobenzene		m-phenylene dichloride	ZPQOPVIELGIULI-UHFFFAOYSA-N	1,3-dichlorobenzene	meta-dichlorobenzene	Clc1cccc(Cl)c1	InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H	147.00136	C6H4Cl2	metadichlorobenzene	m-dichlorobenzene	meta-Dichlorobenzene		chebi:23697		beilstein	956618;	;kegg	C19397;	;hmdb	HMDB59855;	;formula	C6H4Cl2;	;gmelin	142106;	;cas	541-73-1;	;pmid	4035682	1352205	3952733	22283148	6470924;	;reaxys	956618
chebi:99467				N-[(5S,6R,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzenesulfonamide		C31H38FN3O6S	599.716	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4F	WUHLCXCEWBJVDE-VDZJOXJSSA-N	InChI=1S/C31H38FN3O6S/c1-21-17-35(18-23-9-6-7-12-28(23)32)22(2)20-41-29-15-24(13-14-27(29)31(36)34(3)19-30(21)40-5)33-42(37,38)26-11-8-10-25(16-26)39-4/h6-16,21-22,30,33H,17-20H2,1-5H3/t21-,22+,30-/m1/s1		chebi:24995		lincs	LSM-10846;	;formula	C31H38FN3O6S
chebi:17972		chebi:15047	chebi:8846	chebi:26559		ribonucleoside triphosphate		ribonucleoside triphosphates	C5H12O13P3R	Ribonucleoside triphosphate	373.063	ribonucleoside triphosphate		chebi:17326		kegg	C03802;	;formula	C5H12O13P3R
chebi:65026				D-glucosyl 6-hydroxyindole-3-carboxylate		OC[C@H]1OC(OC(=O)c2c[nH]c3cc(O)ccc23)[C@H](O)[C@@H](O)[C@@H]1O	1-O-[(6-hydroxy-1H-indol-3-yl)carbonyl]-D-glucopyranose	InChI=1S/C15H17NO8/c17-5-10-11(19)12(20)13(21)15(23-10)24-14(22)8-4-16-9-3-6(18)1-2-7(8)9/h1-4,10-13,15-21H,5H2/t10-,11-,12+,13-,15?/m1/s1	VZZSVZUINKFSIE-CKMVWSRUSA-N	1-(6-hydroxyindol-3-ylcarbonyl)-D-glucose	6-OH-I3CO2Glc	339.29740	C15H17NO8	3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 6-hydroxy-1H-indole-3-carboxylate		chebi:35436		pmid	19567706;	;formula	C15H17NO8
chebi:78242				cholesteryl acetate		Cholesterol 3-acetate	(3beta)-cholest-5-en-3-yl acetate	Cholest-5-en-3beta-yl acetate	3beta-acetoxycholest-5-ene	C29H48O2	cholesterol 3beta-acetate	Cholesterol acetate	(-)-Cholesteryl acetate	Cholest-5-en-3beta-ol acetate	3-Cholesteryl acetate	428.69020	InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1	3beta-Acetoxycholest-5-ene	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O	5-cholesten-3beta-ol acetate	cholest-5-en-3beta-yl acetate	XUGISPSHIFXEHZ-VEVYEIKRSA-N	cholest-5-en-3beta-ol acetate	(3beta)-cholest-5-en-3-ol acetate		chebi:47622	chebi:17002		hmdb	HMDB03822;	;formula	C29H48O2;	;lipid_maps_instance	LMST01010245;	;cas	604-35-3;	;reaxys	2064235;	;pmid	24598142	23027975	16099704
chebi:90432				phosphatidylinositol(18:0/20:4)		C47H83O13P	PI(18:0/20:4)	887.1279	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(=O)*)(=O)O)O		chebi:28874	chebi:16749		formula	C47H83O13P
chebi:80786				Nakitriol		ZUPUPHLFVHTOID-BAQGIRSFSA-N	InChI=1S/C11H12O3/c1-2-3-8(7-12)10-6-9(13)4-5-11(10)14/h2-6,12-14H,1,7H2/b8-3-	192.21120	C11H12O3	OC\\C(=C\\C=C)c1cc(O)ccc1O				cas	161407-86-9;	;kegg	C16896;	;formula	C11H12O3
chebi:62109				beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-(docosanoyl)sphingosine		N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosanamide	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	QYWVASPEUXEHSY-NNRNTGNWSA-N	InChI=1S/C52H99NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(57)53-40(41(56)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)39-63-51-49(62)47(60)50(43(38-55)65-51)66-52-48(61)46(59)45(58)42(37-54)64-52/h33,35,40-43,45-52,54-56,58-62H,3-32,34,36-39H2,1-2H3,(H,53,57)/b35-33+/t40-,41+,42+,43+,45-,46-,47+,48+,49+,50+,51+,52-/m0/s1	CDH	beta-lactosylceramide	beta-LacCer	C52H99NO13	946.34140	N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosanamide	beta-lactosyl-N-(docosanoyl)sphingosine		chebi:17950		pmid	15727820;	;formula	C52H99NO13
chebi:77866				1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium)		394.71930	InChI=1S/C26H54N2/c1-27(23-17-18-24-27)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-28(2)25-19-20-26-28/h3-26H2,1-2H3/q+2	C[N+]1(CCCCCCCCCCCCCCCC[N+]2(C)CCCC2)CCCC1	LDNONSUMLZKBND-UHFFFAOYSA-N	C26H54N2	1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium)		chebi:35267		reaxys	8595657;	;formula	C26H54N2
chebi:69294				3-(3,4-dimethoxyphenyl)-4-[(Z)-3,4-dimethoxystyryl]cyclohex-1-ene		C24H28O4	InChI=1S/C24H28O4/c1-25-21-13-10-17(15-23(21)27-3)9-11-18-7-5-6-8-20(18)19-12-14-22(26-2)24(16-19)28-4/h6,8-16,18,20H,5,7H2,1-4H3/b11-9-	PHLVYOUORNHOLU-LUAWRHEFSA-N	380.47670	(+-)-3-(3,4-dimethoxyphenyl)-4-[(Z)-3,4-dimethoxystyryl]cyclohex-1-ene	COc1ccc(\\C=C/C2CCC=CC2c2ccc(OC)c(OC)c2)cc1OC		chebi:51683		pmid	21770432;	;formula	C24H28O4
chebi:119259				LSM-30708		C32H39N3O6	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=C(C=C(C=C4)OC)OC)[C@@H](C)CO	561.670	InChI=1S/C32H39N3O6/c1-21-17-35(22(2)19-36)31(37)27-13-9-8-12-26(27)25-11-7-6-10-23(25)20-41-30(21)18-34(3)32(38)33-28-15-14-24(39-4)16-29(28)40-5/h6-16,21-22,30,36H,17-20H2,1-5H3,(H,33,38)/t21-,22-,30-/m0/s1	XPWZMLBKMSEGRL-PWWNZBMUSA-N				lincs	LSM-30708;	;formula	C32H39N3O6
chebi:58531				Se-methyl-L-selenocysteine zwitterion		Se-methyl-L-selenocysteine	InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1	(2R)-2-ammonio-3-(methylselanyl)propanoate	C4H9NO2Se	182.08000	C[Se]C[C@H]([NH3+])C([O-])=O	XDSSPSLGNGIIHP-VKHMYHEASA-N				formula	C4H9NO2Se
chebi:38946				amocarzine		C18H21N5O2S	UFLRJROFPAGRPN-UHFFFAOYSA-N	4-methyl-N-(4-((4-nitrophenyl)amino)phenyl)-1-piperazinecarbothioamide	4-methyl-N-{4-[(4-nitrophenyl)amino]phenyl}piperazine-1-carbothioamide	phenthiourezine	amocarzine	amocarzina	amocarzinum	InChI=1S/C18H21N5O2S/c1-21-10-12-22(13-11-21)18(26)20-16-4-2-14(3-5-16)19-15-6-8-17(9-7-15)23(24)25/h2-9,19H,10-13H2,1H3,(H,20,26)	C=1C(NC=2C=CC(NC(=S)N3CCN(CC3)C)=CC2)=CC=C([N+](=O)[O-])C1	371.458				beilstein	850745;	;cas	36590-19-9;	;pmid	1671945	9229021	8703886;	;formula	C18H21N5O2S
chebi:107639				8,10-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxo-2-benzo[b][1,4]benzodioxepincarboxylic acid methyl ester		InChI=1S/C18H14Cl2O7/c1-6-11-16(13(20)14(21)12(6)19)27-15-7(2)10(17(22)25-4)8(24-3)5-9(15)26-18(11)23/h5,21H,1-4H3	413.206	RPHAAJGBADUATP-UHFFFAOYSA-N	CC1=C2C(=C(C(=C1Cl)O)Cl)OC3=C(C(=C(C=C3OC2=O)OC)C(=O)OC)C	C18H14Cl2O7				lincs	LSM-18999;	;formula	C18H14Cl2O7
chebi:15890		chebi:4620	chebi:14172	chebi:42126	chebi:20516		5,6-dimethylbenzimidazole		5,6-Dimethylbenzimidazole	5,6-DIMETHYLBENZIMIDAZOLE	C9H10N2	InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)	5,6-dimethylbenzimidazole	Dimedazole	5,6-dimethyl-1H-benzimidazole	146.18910	LJUQGASMPRMWIW-UHFFFAOYSA-N	Dimethylbenzimidazole	Dimedazol	Dimesol	Cc1cc2nc[nH]c2cc1C	Dimezol				wikipedia	Dimethylbenzimidazole;	;pdbechem	DMD;	;kegg	C03114;	;formula	C9H10N2;	;beilstein	116595;	;metacyc	DIMETHYLBENZIMIDAZOLE;	;pmid	23479751;	;cas	582-60-5;	;hmdb	HMDB03701;	;gmelin	279255;	;drugbank	DB02591;	;reaxys	116595
chebi:84287				N-butylformamide		QQGNLKJAIVSNCO-UHFFFAOYSA-N	CCCCNC=O	101.14690	C5H11NO	N-n-butylformamide	N-butylformamide	InChI=1S/C5H11NO/c1-2-3-4-6-5-7/h5H,2-4H2,1H3,(H,6,7)		chebi:24079		cas	871-71-6;	;agr	IND85055597;	;reaxys	1700042;	;formula	C5H11NO;	;pmid	13897056
chebi:119505				3-fluoro-N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		YKMJVYSWBOXOTH-YTZAWJCFSA-N	C26H29FN4O5S	InChI=1S/C26H29FN4O5S/c1-17-13-31(18(2)15-32)37(34,35)25-8-7-19(21-11-28-16-29-12-21)10-23(25)36-24(17)14-30(3)26(33)20-5-4-6-22(27)9-20/h4-12,16-18,24,32H,13-15H2,1-3H3/t17-,18+,24+/m1/s1	528.598	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO				lincs	LSM-30952;	;formula	C26H29FN4O5S
chebi:20361				(4-deoxygluc-4-enosyluronic acid)-(1->3)-N-acetyl-D-galactosamine sulfate		4-deoxygluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine sulfates	(4-deoxygluc-4-enosyluronic acid)-(1->3)-N-acetyl-D-galactosamine sulfates		chebi:37909		formula	
chebi:69935				7-Methoxymurrayacine		InChI=1S/C19H17NO3/c1-19(2)7-6-14-17-15(8-11(10-21)18(14)23-19)13-5-4-12(22-3)9-16(13)20-17/h4-10,20H,1-3H3	COc1ccc2c(c1)[nH]c1c3C=CC(C)(C)Oc3c(C=O)cc21	9-methoxy-3,3-dimethyl-11H-pyrano[3,2-a]carbazole-5-carbaldehyde	C19H17NO3	ULTYRPCVVWZHPO-UHFFFAOYSA-N	307.34320				pmid	21302964;	;formula	C19H17NO3
chebi:50991				thiazolidenedione		thiazolidenedione	C3H3NO2S				formula	C3H3NO2S
chebi:129935				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		COIGCJCCSTWSLX-HOOSLVGPSA-N	575.584	C27H32F3N7O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	InChI=1S/C27H32F3N7O4/c1-17-11-37(18(2)15-38)26(40)22-10-21(32-25(39)14-36-16-31-33-34-36)8-9-23(22)41-24(17)13-35(3)12-19-4-6-20(7-5-19)27(28,29)30/h4-10,16-18,24,38H,11-15H2,1-3H3,(H,32,39)/t17-,18+,24+/m0/s1				lincs	LSM-41486;	;formula	C27H32F3N7O4
chebi:129093				1-[(1S,2aS,8bS)-4-(2-fluorophenyl)sulfonyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-cyclopropylethanone		C22H23FN2O4S	C1CC1CC(=O)N2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@H]2CO)S(=O)(=O)C5=CC=CC=C5F	ZYQPXGZEYFFOJA-KNKQGSTJSA-N	InChI=1S/C22H23FN2O4S/c23-16-6-2-4-8-20(16)30(28,29)24-12-18-22(15-5-1-3-7-17(15)24)19(13-26)25(18)21(27)11-14-9-10-14/h1-8,14,18-19,22,26H,9-13H2/t18-,19-,22+/m1/s1	430.494				lincs	LSM-40644;	;formula	C22H23FN2O4S
chebi:37723				keto-fructose		C6H12O6	keto-fructose		chebi:28757		formula	C6H12O6
chebi:105425				N-(4-methoxyphenyl)carbamic acid propan-2-yl ester		209.242	C11H15NO3	CBGPYPHIFVEQTQ-UHFFFAOYSA-N	CC(C)OC(=O)NC1=CC=C(C=C1)OC	InChI=1S/C11H15NO3/c1-8(2)15-11(13)12-9-4-6-10(14-3)7-5-9/h4-8H,1-3H3,(H,12,13)		chebi:23003		lincs	LSM-16788;	;formula	C11H15NO3
chebi:116535				5,6-dimethyl-2-(prop-2-enylthio)-4-thieno[2,3-d]pyrimidinamine		251.374	CC1=C(SC2=NC(=NC(=C12)N)SCC=C)C	C11H13N3S2	InChI=1S/C11H13N3S2/c1-4-5-15-11-13-9(12)8-6(2)7(3)16-10(8)14-11/h4H,1,5H2,2-3H3,(H2,12,13,14)	QNVCAWNRXRVYSQ-UHFFFAOYSA-N				lincs	LSM-27990;	;formula	C11H13N3S2
chebi:117520				2-[(1R,3S,4aR,9aS)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclopentylacetamide		C26H31N3O5	C1CCC(C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5	465.542	InChI=1S/C26H31N3O5/c30-15-23-25-21(13-19(33-23)14-24(31)27-16-8-4-5-9-16)20-12-18(10-11-22(20)34-25)29-26(32)28-17-6-2-1-3-7-17/h1-3,6-7,10-12,16,19,21,23,25,30H,4-5,8-9,13-15H2,(H,27,31)(H2,28,29,32)/t19-,21+,23+,25-/m0/s1	MCJXNBRGFCMFNB-VUHNXCBZSA-N				lincs	LSM-28969;	;formula	C26H31N3O5
chebi:61983				L-Ala-gamma-D-Glu-meso-Dap-D-Ala(1-)		(2S,6R)-2-azaniumyl-6-{[(4R)-4-{[(2S)-2-azaniumylpropanoyl]amino}-4-carboxylatobutanoyl]amino}-7-{[(1R)-1-carboxylatoethyl]amino}-7-oxoheptanoate	L-alanyl-gamma-D-glutamyl-meso-diaminopimelate-D-alanine	L-Ala-gamma-D-Glu-meso-Dap-D-Ala anion	L-Ala-gamma-D-Glu-Dap-D-Ala anion	L-Ala-gamma-D-Glu-Dap-D-Ala(1-)	C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O	C18H30N5O9	InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/p-1/t8-,9+,10-,11+,12+/m0/s1	VFGFFQOPKZHQLZ-RNWYCLNJSA-M	460.45890				formula	C18H30N5O9
chebi:95638				1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-pyridinyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CN=CC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO	BUQVOPHSTBMFAQ-XLNZFTOWSA-N	InChI=1S/C27H31N5O4/c1-18-15-32(19(2)17-33)26(34)23-12-21(20-8-7-11-28-13-20)14-29-25(23)36-24(18)16-31(3)27(35)30-22-9-5-4-6-10-22/h4-14,18-19,24,33H,15-17H2,1-3H3,(H,30,35)/t18-,19+,24+/m0/s1	489.567	C27H31N5O4				lincs	LSM-7017;	;formula	C27H31N5O4
chebi:13637				flavanone 7-O-beta-D-glucoside		a flavanone 7-O-beta-D-glucoside	flavanone 7-O-beta-D-glucosides	C6H11O6R		chebi:72730	chebi:22798		formula	C6H11O6R
chebi:122867				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6	526.624	InChI=1S/C32H34N2O5/c35-19-29-31-27(26-15-24(13-14-28(26)39-31)34-32(37)23-7-4-8-23)16-25(38-29)17-30(36)33-18-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-3,5-6,9-15,23,25,27,29,31,35H,4,7-8,16-19H2,(H,33,36)(H,34,37)/t25-,27+,29-,31-/m0/s1	C32H34N2O5	DTKVBNZNKFXGOR-VIVMLURYSA-N				lincs	LSM-34310;	;formula	C32H34N2O5
chebi:97294				2-[(1S,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide		AWBUKOBMSNOSJG-TVLKCDEOSA-N	500.490	C22H23F3N2O6S	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=CC=C4)CO)CC(=O)NCC(F)(F)F	InChI=1S/C22H23F3N2O6S/c23-22(24,25)12-26-20(29)10-14-9-17-16-8-13(27-34(30,31)15-4-2-1-3-5-15)6-7-18(16)33-21(17)19(11-28)32-14/h1-8,14,17,19,21,27-28H,9-12H2,(H,26,29)/t14-,17+,19-,21-/m0/s1		chebi:35358		lincs	LSM-8673;	;formula	C22H23F3N2O6S
chebi:114951				1-[1-(4-methoxyphenyl)-2,5-dimethyl-3-pyrrolyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)thio]ethanone		CC1=CC(=C(N1C2=CC=C(C=C2)OC)C)C(=O)CSC3=NN=C(O3)C4=CC=CS4	C21H19N3O3S2	JLYSXIINKUKSSB-UHFFFAOYSA-N	425.527	InChI=1S/C21H19N3O3S2/c1-13-11-17(14(2)24(13)15-6-8-16(26-3)9-7-15)18(25)12-29-21-23-22-20(27-21)19-5-4-10-28-19/h4-11H,12H2,1-3H3				lincs	LSM-26414;	;formula	C21H19N3O3S2
chebi:128314				(2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		554.476	KKXMOCLEUFUTQS-BVFVYWQFSA-N	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)Br)[C@@H](C)CO	C28H32BrN3O4	InChI=1S/C28H32BrN3O4/c1-19-15-32(20(2)18-33)28(34)25-13-22(29)14-30-27(25)36-26(19)17-31(3)16-21-9-11-24(12-10-21)35-23-7-5-4-6-8-23/h4-14,19-20,26,33H,15-18H2,1-3H3/t19-,20+,26-/m1/s1		chebi:35618		lincs	LSM-39869;	;formula	C28H32BrN3O4
chebi:119880				5-amino-N'-[(3-bromo-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-4-cyano-3-methyl-2-thiophenecarbohydrazide		C14H11BrN4O2S	InChI=1S/C14H11BrN4O2S/c1-7-9(5-16)13(17)22-12(7)14(21)19-18-6-8-2-3-11(20)10(15)4-8/h2-4,6,18H,17H2,1H3,(H,19,21)	379.233	CC1=C(SC(=C1C#N)N)C(=O)NNC=C2C=CC(=O)C(=C2)Br	QIUVOCFVMCFRCX-UHFFFAOYSA-N				lincs	LSM-31324;	;formula	C14H11BrN4O2S
chebi:109741				5-[3-(2-chloro-6-methoxy-3-quinolinyl)-5-(2-furanyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid		HLSPTDWBJQDVGR-UHFFFAOYSA-N	441.865	C22H20ClN3O5	COC1=CC2=CC(=C(N=C2C=C1)Cl)C3CC(=NN3C(=O)CCCC(=O)O)C4=CC=CO4	InChI=1S/C22H20ClN3O5/c1-30-14-7-8-16-13(10-14)11-15(22(23)24-16)18-12-17(19-4-3-9-31-19)25-26(18)20(27)5-2-6-21(28)29/h3-4,7-11,18H,2,5-6,12H2,1H3,(H,28,29)				lincs	LSM-21169;	;formula	C22H20ClN3O5
chebi:110870				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		InChI=1S/C29H47N3O5/c1-20-18-32(21(2)19-33)29(35)25-16-24(31-28(34)23-11-6-5-7-12-23)13-14-26(25)37-22(3)10-8-9-15-36-27(20)17-30-4/h13-14,16,20-23,27,30,33H,5-12,15,17-19H2,1-4H3,(H,31,34)/t20-,21+,22-,27-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CNC	JMPHEZKYQLUQMM-RJESQKRESA-N	517.702	C29H47N3O5		chebi:24995		lincs	LSM-22314;	;formula	C29H47N3O5
chebi:28006		chebi:23713	chebi:4533	chebi:49572		O,O-diethyl hydrogen thiophosphate		C4H11O3PS	PKUWKAXTAVNIJR-UHFFFAOYSA-N	DETP	CCOP(O)(=S)OCC	InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)	O,O-diethyl hydrogen phosphorothioate	170.16700	Diethylthiophosphoric acid				pdbechem	DPJ;	;kegg	C06607;	;hmdb	HMDB01460;	;formula	C4H11O3PS	170.16700;	;cas	5871-17-0;	;reaxys	774277;	;pmid	23892639	15050412
chebi:27700		chebi:27054	chebi:10712		trans-3-enoyl-CoA		834.60000	C25H39N7O17P3SR	trans-3-Enoyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C\\[*]		chebi:20012		kegg	C05067;	;formula	C25H39N7O17P3SR
chebi:91772				1-(2-amino-1-oxobutyl)-N-butyl-2,3-dihydroindole-2-carboxamide		CCCCNC(=O)C1CC2=CC=CC=C2N1C(=O)C(CC)N	HAQIRIMIVLFYIX-UHFFFAOYSA-N	303.400	InChI=1S/C17H25N3O2/c1-3-5-10-19-16(21)15-11-12-8-6-7-9-14(12)20(15)17(22)13(18)4-2/h6-9,13,15H,3-5,10-11,18H2,1-2H3,(H,19,21)	C17H25N3O2		chebi:46867		lincs	LSM-1660;	;formula	C17H25N3O2
chebi:109112				N-(2-furanylmethyl)-3-(2-furanylmethylimino)-1-isoindolamine		305.331	DGHZEOSBRYIBME-UHFFFAOYSA-N	C18H15N3O2	C1=CC=C2C(=C1)C(=NC2=NCC3=CC=CO3)NCC4=CC=CO4	InChI=1S/C18H15N3O2/c1-2-8-16-15(7-1)17(19-11-13-5-3-9-22-13)21-18(16)20-12-14-6-4-10-23-14/h1-10H,11-12H2,(H,19,20,21)				lincs	LSM-20510;	;formula	C18H15N3O2
chebi:68605				rilpivirine(1+)		367.42650	[H+].Cc1cc(\\C=C\\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1	C22H19N6	rilpivirine cation	InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/p+1/b4-3+	YIBOMRUWOWDFLG-ONEGZZNKSA-O				formula	C22H19N6
chebi:41795				(R,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclopenta-2,4-dien-1-ylmethanediamine)		InChI=1S/C28H28N4O/c29-27(31-23-5-1-2-6-23)21-13-9-19(10-14-21)25-17-18-26(33-25)20-11-15-22(16-12-20)28(30)32-24-7-3-4-8-24/h1-18,23-24,27-28,31-32H,29-30H2/t27-,28+	C28H28N4O	IKWANHYVTLMFON-HNRBIFIRSA-N	436.54828	[H]N([H])[C@@]([H])(N([H])C1([H])C([H])=C([H])C([H])=C1[H])c1c([H])c([H])c(c([H])c1[H])-c1oc(c([H])c1[H])-c1c([H])c([H])c(c([H])c1[H])[C@]([H])(N([H])[H])N([H])C1([H])C([H])=C([H])C([H])=C1[H]	(R,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclopenta-2,4-dien-1-ylmethanediamine)	2,5-BIS-[4-[CYCLOPENTA-1,3-DIEN-5-YLAMINO-1-AMINOMETHYL]-PHEN-1-YL]FURAN				pdbechem	D24;	;formula	C28H28N4O
chebi:29051		chebi:21061	chebi:13001		D-mannosyl undecaprenyl phosphate		IGWCSVFNNDSUBK-HYSPDNIISA-N	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	1009.42300	C61H101O9P	1-O-{hydroxy[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yloxy]phosphoryl}-D-mannopyranose	InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60+,61?/m1/s1		chebi:26185		kegg	C15542;	;formula	C61H101O9P
chebi:63970		chebi:34489		8,9-DHET		338.48160	InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10-	(5Z,11Z,14Z)-8,9-Dihydroxyicosa-5,11,14-trienoic acid	8,9-dihydroxyeicosatrienoic acid	8,9-DHET	(5Z,11Z,14Z)-8,9-Dihydroxyeicosa-5,11,14-trienoic acid	C20H34O4	(5Z,11Z,14Z)-8,9-dihydroxyicosa-5,11,14-trienoic acid	8,9-DiHETrE	CCCCC\\C=C/C\\C=C/CC(O)C(O)C\\C=C/CCCC(O)=O	(+/-)8,9-DiHETrE	8,9-dihydroxy-5Z,11Z,14Z-icosatrienoic acid	8,9-dihydroxy-5Z,11Z,14Z-eicosatrienoic acid	DCJBINATHQHPKO-TYAUOURKSA-N		chebi:64005		kegg	C14773;	;hmdb	HMDB02311;	;formula	C20H34O4;	;lipid_maps_instance	LMFA03050006;	;cas	192461-96-4;	;reaxys	9871378
chebi:89553				trans-isoeugenol-O-glucuronide		340.326	HBQGHTRBYUFZLV-MIJQFFSFSA-N	COC1=CC(/C=C/C)=CC=C1OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O	C16H20O8	(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}oxane-2-carboxylic acid	InChI=1S/C16H20O8/c1-3-4-8-5-6-9(10(7-8)22-2)23-16-13(19)11(17)12(18)14(24-16)15(20)21/h3-7,11-14,16-19H,1-2H3,(H,20,21)/b4-3+/t11-,12-,13+,14-,16?/m0/s1		chebi:24302		hmdb	HMDB60021;	;pmid	22827565;	;formula	C16H20O8
chebi:81693				5,5'-Dehydrodivanillate		InChI=1S/C16H14O8/c1-23-11-5-7(15(19)20)3-9(13(11)17)10-4-8(16(21)22)6-12(24-2)14(10)18/h3-6,17-18H,1-2H3,(H,19,20)(H,21,22)	QGCWGSXMGCSFDM-UHFFFAOYSA-N	C16H14O8	334.27760	COc1cc(cc(c1O)-c1cc(cc(OC)c1O)C(O)=O)C(O)=O				cas	2134-90-9;	;kegg	C18347;	;formula	C16H14O8
chebi:67921				comosusol B		LXQUYFOONKATDQ-FPLPWBNLSA-N	C16H22O3	2-[(1Z)-3-Hydroxy-3-methyl-1-buten-1-yl]-5-(2-methyl-3-buten-2-yl)-1,4-benzenediol	InChI=1S/C16H22O3/c1-6-15(2,3)12-10-13(17)11(9-14(12)18)7-8-16(4,5)19/h6-10,17-19H,1H2,2-5H3/b8-7-	CC(C)(O)\\C=C/c1cc(O)c(cc1O)C(C)(C)C=C	262.34410				pmid	21348445;	;formula	C16H22O3
chebi:25626				octadecadienoate		[O-]C([*])=O	octadecadienoate	279.4393	C18H31O2		chebi:76567	chebi:57560		formula	C18H31O2
chebi:114794				LSM-26256		MLNLMDQZKUYJES-UHFFFAOYSA-N	441.526	C21H19N3O4S2	CC1(CC2=C3C4=C(C(=NC=N4)SCC(=O)OC)SC3=NC(=C2CO1)C5=CC=CO5)C	InChI=1S/C21H19N3O4S2/c1-21(2)7-11-12(8-28-21)16(13-5-4-6-27-13)24-19-15(11)17-18(30-19)20(23-10-22-17)29-9-14(25)26-3/h4-6,10H,7-9H2,1-3H3				lincs	LSM-26256;	;formula	C21H19N3O4S2
chebi:104795				4-fluoro-N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		565.699	OPIQAKQROYPQNZ-RFACUBCZSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC	C28H40FN3O6S	InChI=1S/C28H40FN3O6S/c1-19-17-32(20(2)18-33)28(34)25-15-23(31-39(35,36)24-11-8-22(29)9-12-24)10-13-26(25)38-21(3)7-5-6-14-37-27(19)16-30-4/h8-13,15,19-21,27,30-31,33H,5-7,14,16-18H2,1-4H3/t19-,20-,21-,27-/m0/s1		chebi:24995		lincs	LSM-16158;	;formula	C28H40FN3O6S
chebi:98366				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-1-phenylmethanesulfonamide		InChI=1S/C24H30N4O5S/c1-32-21-9-5-8-19(14-21)23-15-28(27-25-23)13-12-20-10-11-22(24(16-29)33-20)26-34(30,31)17-18-6-3-2-4-7-18/h2-9,14-15,20,22,24,26,29H,10-13,16-17H2,1H3/t20-,22+,24+/m1/s1	486.586	C24H30N4O5S	LQIYJTVMCFCXBS-SFLYRZDNSA-N	COC1=CC=CC(=C1)C2=CN(N=N2)CC[C@H]3CC[C@@H]([C@@H](O3)CO)NS(=O)(=O)CC4=CC=CC=C4				lincs	LSM-9745;	;formula	C24H30N4O5S
chebi:81193				Bluensomycin		InChI=1S/C21H39N5O14/c1-5-21(35,4-28)16(40-17-8(25-2)10(30)9(29)6(3-27)37-17)18(36-5)38-14-7(26-19(22)23)11(31)15(39-20(24)34)13(33)12(14)32/h5-18,25,27-33,35H,3-4H2,1-2H3,(H2,24,34)(H4,22,23,26)/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,21+/m0/s1	RQLDKUSQKQMFCN-AEXVNIBOSA-N	C21H39N5O14	585.55950	CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC(N)=O)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)CO				cas	11011-72-6;	;kegg	C17573;	;formula	C21H39N5O14
chebi:33135				pyrrolidine		RWRDLPDLKQPQOW-UHFFFAOYSA-N	pyrrolidine	azolidine	tetramethylenimine	C4H9N	C1CCNC1	tetrahydropyrrole	InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2	71.12100				cas	123-75-1;	;beilstein	102395;	;gmelin	1704;	;formula	C4H9N
chebi:31677		chebi:199284		hydrocortisone succinate		Cortisol succinate	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CCC(O)=O	11beta,17alpha,21-trihydroxypregn-4-ene-3,20-dione 21-succinate	InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1	Hydrocortisone succinate	462.53270	VWQWXZAWFPZJDA-CGVGKPPMSA-N	11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-(hydrogensuccinate)	C25H34O8		chebi:36244		lincs	LSM-5816;	;kegg	D01442	C12888;	;formula	C25H34O8	462.53270;	;lipid_maps_instance	LMST02030126
chebi:132193				2'-deoxy-5-(4,5-dihydroxypentyl)uridine 5'-monophosphate		5-(4,5-dihydroxypentyl)-dUMP	2'-deoxy-5-(4,5-dihydroxypentyl)uridine 5'-phosphate	DZWBOVINFCXKSX-FGHRXAJISA-N	O(P(O)(=O)O)C[C@H]1O[C@@H](N2C=C(CCCC(CO)O)C(NC2=O)=O)C[C@@H]1O	5-(4,5-dihydroxypentyl)-2'-deoxyuridine 5'-monophosphate	InChI=1S/C14H23N2O10P/c17-6-9(18)3-1-2-8-5-16(14(21)15-13(8)20)12-4-10(19)11(26-12)7-25-27(22,23)24/h5,9-12,17-19H,1-4,6-7H2,(H,15,20,21)(H2,22,23,24)/t9?,10-,11+,12+/m0/s1	dhpdUMP	5-(4,5-dihydroxypentyl)-2'-deoxyuridylic acid	410.314	C14H23N2O10P	5-(4,5-dihydroxypentyl)-2'-deoxy-5'-uridylic acid	2'-deoxy-5-(4,5-dihydroxypentyl)uridine 5'-(dihydrogen phosphate)	5-(4,5-dihydroxypentyl)-2'-deoxyuridine 5'-phosphate		chebi:36995		pmid	153409	22817898;	;formula	C14H23N2O10P
chebi:129078				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)CC5=CC=NC=C5)[C@@H](C)CO	C33H37N5O4	VJMXJNGUWGEFKS-UDKTZTBJSA-N	567.679	InChI=1S/C33H37N5O4/c1-22-18-38(23(2)21-39)32(40)28-17-26(35-33(41)36-29-10-6-8-25-7-4-5-9-27(25)29)11-12-30(28)42-31(22)20-37(3)19-24-13-15-34-16-14-24/h4-17,22-23,31,39H,18-21H2,1-3H3,(H2,35,36,41)/t22-,23+,31+/m1/s1				lincs	LSM-40630;	;formula	C33H37N5O4
chebi:94735				N-hydroxy-3-[1-methyl-4-(1-oxo-2-phenylethyl)-2-pyrrolyl]-2-propenamide		C16H16N2O3	284.310	UFQOXIMRSMFQRI-UHFFFAOYSA-N	CN1C=C(C=C1C=CC(=O)NO)C(=O)CC2=CC=CC=C2	InChI=1S/C16H16N2O3/c1-18-11-13(10-14(18)7-8-16(20)17-21)15(19)9-12-5-3-2-4-6-12/h2-8,10-11,21H,9H2,1H3,(H,17,20)		chebi:76224		lincs	LSM-5823;	;formula	C16H16N2O3
chebi:133771				PGJ2-S-(R)-glutathione(2-)		639.760	[C@H]1([C@H](C(C[C@H]1SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])=O)/C=C/[C@H](CCCCC)O)C/C=C\\CCCC(=O)[O-]	C30H45N3O10S	RJCPXHXLCWWGHO-PVBZBVPYSA-L	prostaglandin J2-S-(R)-glutathione	InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-2/b7-4-,13-12+/t19-,20+,21+,22-,23-,25+/m0/s1		chebi:62943		pmid	9084911;	;formula	C30H45N3O10S
chebi:61521				gamma-glutamyl-gamma-aminobutyraldehyde		JZNLEPLZUABCSQ-ZETCQYMHSA-N	gamma-glutamyl-gamma-aminobutanal	216.23430	N-(4-oxobutyl)-L-glutamine	InChI=1S/C9H16N2O4/c10-7(9(14)15)3-4-8(13)11-5-1-2-6-12/h6-7H,1-5,10H2,(H,11,13)(H,14,15)/t7-/m0/s1	[H]C(=O)CCCNC(=O)CC[C@H](N)C(O)=O	C9H16N2O4		chebi:17478	chebi:83822		kegg	C15700;	;formula	C9H16N2O4
chebi:99914				N-[(2S,4aS,12aR)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-methoxybenzamide		C28H33N3O6	InChI=1S/C28H33N3O6/c1-31-23-11-10-21(14-26(32)29-15-17-3-4-17)37-25(23)16-36-24-12-7-19(13-22(24)28(31)34)30-27(33)18-5-8-20(35-2)9-6-18/h5-9,12-13,17,21,23,25H,3-4,10-11,14-16H2,1-2H3,(H,29,32)(H,30,33)/t21-,23-,25-/m0/s1	IGRBOWQNYYEHHT-RSEQLOHWSA-N	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)OC)CC(=O)NCC5CC5	507.579		chebi:22702		lincs	LSM-11293;	;formula	C28H33N3O6
chebi:121017				(2S)-2-[[(2-chlorophenyl)-oxomethyl]amino]-3-methylbutanoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester		InChI=1S/C21H21ClN2O7/c1-12(2)18(23-20(25)16-5-3-4-6-17(16)22)21(26)30-10-14-8-15(24(27)28)7-13-9-29-11-31-19(13)14/h3-8,12,18H,9-11H2,1-2H3,(H,23,25)/t18-/m0/s1	NGUGKXKGCUGHKI-SFHVURJKSA-N	C21H21ClN2O7	448.854	CC(C)[C@@H](C(=O)OCC1=C2C(=CC(=C1)[N+](=O)[O-])COCO2)NC(=O)C3=CC=CC=C3Cl		chebi:16180		lincs	LSM-32460;	;formula	C21H21ClN2O7
chebi:9460				testolactone		C19H24O3	1,2-didehydrotestololactone	InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1	Delta(1)-testololactone	13-hydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid delta-lactone	Testolactone	1-dehydrotestololactone	D-homo-17a-oxaandrosta-1,4-diene-3,17-dione	300.39206	(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-3,4,4a,5,6,10a,10b,11,12,12a-decahydro-2H-naphtho[2,1-f]chromene-2,8(4bH)-dione	BPEWUONYVDABNZ-DZBHQSCQSA-N	[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H]	3-oxo-13,17-secoandrosta-1,4-dieno-17,13alpha-lactone	Teslac		chebi:77166		wikipedia	Testolactone;	;beilstein	36921;	;kegg	C02197	D00153;	;formula	C19H24O3;	;cas	968-93-4;	;drugbank	DB00894
chebi:53269				poly(sodium acrylate) macromolecule		Sodium polyacrylate	poly(sodium acrylate)	Poly(acrylic acid), sodium salt	(C3H3NaO2)n	polysodium acrylate	Sodium poly acrylate	Polyacrylic acid, sodium salt	Polyacrylate sodium salt	PNaA	poly(sodiumacrylate)	polysodiumacrylate				cas	9003-04-7;	;beilstein	11035392;	;gmelin	318186	1340370;	;formula	(C3H3NaO2)n
chebi:52617				7,8-dihydro-8-oxoguanine		InChI=1S/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)	8-Hydroxyguanine	Nc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1	C5H5N5O2	8-oxoguanine	CLGFIVUFZRGQRP-UHFFFAOYSA-N	167.12550	2-amino-7,9-dihydro-1H-purine-6,8-dione				cas	5614-64-2;	;formula	C5H5N5O2
chebi:37125				5-hydroxy monocarboxylic acid		5-hydroxy acid	5-hydroxy monocarboxylic acid	5-hydroxy monocarboxylic acids		chebi:35868		formula	
chebi:78169				monoalkylglycerophosphate(2-)		C3H5O6PR2	monoalkylglycero-3-phosphate	[O-]P([O-])(=O)OCC(CO[*])O[*]		chebi:78185		formula	C3H5O6PR2
chebi:57432				gibberellin A12 aldehyde(1-)		315.42660	InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20-/m1/s1	ZCTUNYRXJKLWPY-LLCOKINKSA-M	[H][C@]12CC[C@@]3([H])[C@]4(C)CCC[C@@](C)(C([O-])=O)[C@@]4([H])[C@H](C=O)[C@@]3(CC1=C)C2	gibberellin A12 aldehyde	C20H27O3	(1R,2S,3S,4R,8S,9S,12R)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-4-carboxylate	(1alpha,4aalpha,4bbeta,10beta)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylate	10beta-formyl-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha-carboxylate		chebi:59139		formula	C20H27O3
chebi:104597				N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide		C30H44FN3O6S	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F	MEJMTXOOFVGIJM-DGGNIJSCSA-N	593.752	InChI=1S/C30H44FN3O6S/c1-21-18-34(22(2)20-35)30(36)27-17-25(32(4)5)12-15-28(27)40-23(3)9-7-8-16-39-29(21)19-33(6)41(37,38)26-13-10-24(31)11-14-26/h10-15,17,21-23,29,35H,7-9,16,18-20H2,1-6H3/t21-,22-,23+,29-/m0/s1		chebi:24995		lincs	LSM-15960;	;formula	C30H44FN3O6S
chebi:71581				4alpha-methyl-5alpha-cholest-8(14)-en-3beta-ol		C28H48O	4alpha-methyl-5alpha-cholest-8(14)-en-3beta-ol	[H][C@@]1(CCC2=C3CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	(3beta,4alpha,5alpha)-4-methylcholest-8(14)-en-3-ol	InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-23,25-26,29H,7-17H2,1-6H3/t19-,20+,22-,23+,25+,26+,27-,28+/m1/s1	UIPYFONRKZTOIY-GQZGFCDBSA-N	400.68010		chebi:35348		reaxys	3158178;	;formula	C28H48O;	;pmid	22505847	19531354
chebi:64291				Reactive Blue 5 quinol form		InChI=1S/C29H24ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,25-26,32,38-39H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)	Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S(O)(=O)=O)n3)c2)S(O)(=O)=O)c2C(O)c3ccccc3C(O)c12)S(O)(=O)=O	1-amino-4-{[3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino}-9,10-dihydroxy-9,10-dihydroanthracene-2-sulfonic acid	C29H24ClN7O11S3	778.18900	reduced Reactive Blue 5	TWSFSSBSSCLGKM-UHFFFAOYSA-N		chebi:33555		formula	C29H24ClN7O11S3
chebi:89583				PC(14:0/22:5(4Z,7Z,10Z,13Z,16Z))		PC(14:0/22:5)	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h14,16,19-20,22-23,25,27,31,33,42H,6-13,15,17-18,21,24,26,28-30,32,34-41H2,1-5H3/b16-14-,20-19-,23-22-,27-25-,33-31-/t42-/m1/s1	Phosphatidylcholine(14:0/22:5n6)	GPCho(14:0/22:5)	GPCho(36:5)	Lecithin	GPCho(14:0/22:5n6)	C44H78NO8P	1-Myristoyl-2-osbondoyl-sn-glycero-3-phosphocholine	PC(14:0/22:5w6)	Phosphatidylcholine(36:5)	(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	MGUTYWPZCZBAGE-JZDIRDTQSA-N	PC(14:0/22:5n6)	PC(36:5)	PC aa C36:5	1-Myristoyl-2-docosapentaenoyl-sn-glycero-3-phosphocholine	780.067	GPCho(14:0/22:5w6)	Phosphatidylcholine(14:0/22:5)	Phosphatidylcholine(14:0/22:5w6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07890;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H78NO8P;	;pmid	24023812
chebi:94835				LSM-6048		C49H48N4O8	CN1CCCN=C1C=CC2=CC(=CC=C2)O.CN1CCCN=C1C=CC2=CC(=CC=C2)O.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)O)C(=O)O)C(=O)O)O	InChI=1S/C23H16O6.2C13H16N2O/c24-18-9-12-5-1-3-7-14(12)16(20(18)22(26)27)11-17-15-8-4-2-6-13(15)10-19(25)21(17)23(28)29;2*1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*2,4-7,10,16H,3,8-9H2,1H3	WSYDAPQDBDVYIO-UHFFFAOYSA-N	820.929		chebi:25483		lincs	LSM-6048;	;formula	C49H48N4O8
chebi:92051				N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-[2-(methylthio)-4-pyrimidinyl]-2-thiophenesulfonamide		DRCYXOOOMNTCET-UHFFFAOYSA-N	529.503	CSC1=NC=CC(=N1)C2=CC=C(S2)S(=O)(=O)NC3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O	InChI=1S/C18H13F6N3O3S3/c1-31-15-25-9-8-12(26-15)13-6-7-14(32-13)33(29,30)27-11-4-2-10(3-5-11)16(28,17(19,20)21)18(22,23)24/h2-9,27-28H,1H3	C18H13F6N3O3S3		chebi:35358		lincs	LSM-2036;	;formula	C18H13F6N3O3S3
chebi:36515				(-)-germacrene A		(1E,4E,7betaH)-germacra-1(10),4,11(12)-triene	(E,E)-germacra-3,9,11-triene	(1E,5E,8S)-1,5-dimethyl-8-(1-methylethenyl)-1,5-cyclodecadiene	germacrene A	[S-(E,E)]-1,5-dimethyl-8-(1-methylethenyl)-1,5-cyclodecadiene	InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m0/s1	(-)-germacrene A	(1E,5E,8S)-8-isopropenyl-1,5-dimethylcyclodeca-1,5-diene	XMRKUJJDDKYUHV-SDFJSLCBSA-N	CC(=C)[C@H]1CC\\C(C)=C\\CC\\C(C)=C\\C1	C15H24	204.35106		chebi:36517		beilstein	2502353;	;cas	28387-44-2;	;formula	C15H24
chebi:36816				oxime O-ether		[*]O\\N=C(/[*])[*]	oxime O-ethers	oxime ethers	oxime O-ether	O-substituted oximes	oxime ether	CNOR3		chebi:25698		formula	CNOR3
chebi:58918				beta-alaninium amide		3-amino-3-oxopropan-1-aminium	C3H9N2O	InChI=1S/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)/p+1	beta-alaninamide	89.11640	NC(=O)CC[NH3+]	RSDOASZYYCOXIB-UHFFFAOYSA-O	2-carbamoylethan-1-aminium				formula	C3H9N2O
chebi:10303				alpha-Methyl-m-tyrosine		195.216	InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12H,6,11H2,1H3,(H,13,14)	alpha-Methyl-m-tyrosine	C10H13NO3	CC(N)(Cc1cccc(O)c1)C(O)=O	CAHPJJJZLQXPKS-UHFFFAOYSA-N		chebi:25384		cas	305-96-4;	;kegg	C11820;	;formula	C10H13NO3
chebi:62330				alpha-D-Galp-(1->3)-beta-D-Galp		Galalpha1-3Galbeta	C12H22O11	alphaGal(1->3)betaGal	alpha-D-Gal-(1->3)-beta-D-Gal	alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranose	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11-,12-/m1/s1	3-O-alpha-D-galactopyranosyl-beta-D-galactopyranose	Gala1-3Galb	OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	342.29650	QIGJYVCQYDKYDW-VZGRRIPQSA-N	alpha-D-galactosyl-(1->3)-beta-D-galactose	alphaGal1-3betaGal		chebi:53651		reaxys	1625914;	;formula	C12H22O11;	;pmid	7438134	8154046	10629950	9806390	25568069	7521740	19443021
chebi:118582				N-[(2R,3S,6R)-6-[2-[[(2,5-difluoroanilino)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-1,3-benzodioxole-5-carboxamide		477.459	KQJSIDVYPJWNIL-KUDFPVQQSA-N	C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)NC2=C(C=CC(=C2)F)F)CO)NC(=O)C3=CC4=C(C=C3)OCO4	InChI=1S/C23H25F2N3O6/c24-14-2-4-16(25)18(10-14)28-23(31)26-8-7-15-3-5-17(21(11-29)34-15)27-22(30)13-1-6-19-20(9-13)33-12-32-19/h1-2,4,6,9-10,15,17,21,29H,3,5,7-8,11-12H2,(H,27,30)(H2,26,28,31)/t15-,17+,21+/m1/s1	C23H25F2N3O6				lincs	LSM-30031;	;formula	C23H25F2N3O6
chebi:98637				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide		LOZCXWBJFMLABO-MANSERQUSA-N	InChI=1S/C21H35F3N2O4/c22-21(23,24)8-9-26-12-16(27)13-29-14-19-18(26)7-6-17(30-19)10-20(28)25-11-15-4-2-1-3-5-15/h15-19,27H,1-14H2,(H,25,28)/t16-,17+,18+,19-/m0/s1	C1CCC(CC1)CNC(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@H](CN3CCC(F)(F)F)O	C21H35F3N2O4	436.510				lincs	LSM-10016;	;formula	C21H35F3N2O4
chebi:116483				10-methyl-3-(2-phenylethyl)-2-propan-2-ylpyrimido[4,5-b]quinoline-4,5-dione		373.448	GAXKMKSYYAMYNY-UHFFFAOYSA-N	C23H23N3O2	InChI=1S/C23H23N3O2/c1-15(2)21-24-22-19(20(27)17-11-7-8-12-18(17)25(22)3)23(28)26(21)14-13-16-9-5-4-6-10-16/h4-12,15H,13-14H2,1-3H3	CC(C)C1=NC2=C(C(=O)C3=CC=CC=C3N2C)C(=O)N1CCC4=CC=CC=C4				lincs	LSM-27937;	;formula	C23H23N3O2
chebi:76277				tepoxalin		tepoxaliume	tepoxaline	RWJ 20485	COc1ccc(cc1)-n1nc(CCC(=O)N(C)O)cc1-c1ccc(Cl)cc1	tepoxalin	ORF-20485	C20H20ClN3O3	385.84400	XYKWNRUXCOIMFZ-UHFFFAOYSA-N	Zubrin	tepoxalina	InChI=1S/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3	5-(p-Chlorophenyl)-1-(p-methoxyphenyl)-N-methylpyrazole-3-propionohydroxamic acid	ORF 20485	3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-3-yl]-N-hydroxy-N-methylpropanamide		chebi:24650	chebi:35618		wikipedia	Tepoxalin;	;kegg	C18362	D06075;	;formula	C20H20ClN3O3;	;cas	103475-41-8;	;patent	WO2007022427;	;pmid	21497474	20000343	22287649	19161461	21565533	19175721	23802664	16343292	21062309	21962280	23718664	9703407	19552701	20807147	21036634	7652766	19566476	21348304	22726277	22986275	22240988	22091562	23349526	21569197	19624842;	;reaxys	4334297
chebi:110031				2-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		491.555	LKWROLXNVKNHNW-CEYNDMKZSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO	C28H30FN3O4	InChI=1S/C28H30FN3O4/c1-18-15-32(19(2)17-33)28(35)23-13-21(20-9-5-4-6-10-20)14-30-26(23)36-25(18)16-31(3)27(34)22-11-7-8-12-24(22)29/h4-14,18-19,25,33H,15-17H2,1-3H3/t18-,19+,25-/m0/s1				lincs	LSM-21458;	;formula	C28H30FN3O4
chebi:16047		chebi:6267	chebi:13138	chebi:13137		Lys-tRNA(Lys)		L-Lysyl-tRNA	L-Lysyl-tRNA(Lys)	Lys-tRNA(Lys)		chebi:2651		kegg	C01931
chebi:7936				paroxetine		(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine	C19H20FNO3	InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1	[H][C@]1(CCNC[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1	paroxetinum	Paroxetine	(-)-(3S,4R)-4-(p-fluorophenyl)-3-((3,4-(methylenedioxy)phenoxy)methyl)piperidine	paroxetina	(3S-trans)-3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine	AHOUBRCZNHFOSL-YOEHRIQHSA-N	329.36540		chebi:35618		wikipedia	Paroxetine;	;beilstein	7467879;	;lincs	LSM-2843;	;kegg	C07415	D02362;	;formula	C19H20FNO3;	;cas	61869-08-7;	;drugbank	DB00715;	;pmid	18808757	17452166	12906023	15845695	11819027	18345955	16395417	15264994	11360029	22240860	14689334	22283559	22377745	14673053	21939725	12088162	17122538	15853570	17652957	21452176	11563413	16822276	15374134	17286545	21404089	15241233	21922171	12818234	11513198	19851065	14624192	16397315	11324355	15963219	15613191	18273418	11271409	15199661	21739267	12920419	11893234	19687003	17219219	12820211	16913391	14521492	15048901	17162096	14566196	12369443	12027788	22198456	21909633	11910269	17874333	22353759	16426087	15376524	11565622	14978354	14619895	17612590	14516531	14566200	11169163	22212003	15544025	18983224	15903129	12421645	15992089	22153922	22263916	11281965	11009210	16765127	17559097	21908494;	;reaxys	7467879
chebi:92749				N3-(4-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine		244.228	C1=CC(=CC=C1NC2=C3C(=NC=NC3=NN2)N)F	InChI=1S/C11H9FN6/c12-6-1-3-7(4-2-6)16-11-8-9(13)14-5-15-10(8)17-18-11/h1-5H,(H4,13,14,15,16,17,18)	UQPMANVRZYYQMD-UHFFFAOYSA-N	C11H9FN6				lincs	LSM-2944;	;formula	C11H9FN6
chebi:101707				N-[(2R,3S,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]propanamide		352.401	BYMJCSXXYVSKMN-BPUTZDHNSA-N	C18H25FN2O4	InChI=1S/C18H25FN2O4/c1-2-17(23)21-15-8-7-13(25-16(15)11-22)9-18(24)20-10-12-5-3-4-6-14(12)19/h3-6,13,15-16,22H,2,7-11H2,1H3,(H,20,24)(H,21,23)/t13-,15-,16-/m0/s1	CCC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CC(=O)NCC2=CC=CC=C2F				lincs	LSM-13070;	;formula	C18H25FN2O4
chebi:127457				(6S,7R,8R)-8-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		452.568	InChI=1S/C25H28N2O4S/c1-3-4-5-9-19-11-13-20(14-12-19)25-21-15-26(16-24(29)27(21)22(25)17-28)32(30,31)23-10-7-6-8-18(23)2/h6-8,10-14,21-22,25,28H,3-4,15-17H2,1-2H3/t21-,22+,25-/m1/s1	C25H28N2O4S	YGJZTJCUYCBWQH-OTNCWRBYSA-N	CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4C				lincs	LSM-39015;	;formula	C25H28N2O4S
chebi:36160				protoporphyrin monomethyl ester		C35H36N4O4	protoporphyrin IX monomethyl ester	7,12-diethenyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-2-propanoic acid	UQTUZBGPJOOSQY-RYKNAGBNSA-N	InChI=1S/C35H36N4O4/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26/h8-9,14-17,36,39H,1-2,10-13H2,3-7H3,(H,40,41)/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-	3-[8,13-diethenyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-2-yl]propanoic acid	576.68490	COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)c(C)c4C=C)c(C)c3C=C		chebi:36244		cas	16053-68-2;	;beilstein	4834384;	;reaxys	4834384;	;formula	C35H36N4O4
chebi:72177				phosphatidylserine O-32:1(1-)		718.9613	PS(O-32:1)	phosphatidylserine(O-32:1)	C38H73NO9P	PS O-32:1	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C38H73NO9P
chebi:45448				5-iodo-5,6-dihydro-6-azatubercidin		395.15393	2-RIBOFURANOSYL-3-IODO-2,3-DIHYDRO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE	IPMOTTQXPAXTMS-CKVFBBIQSA-N	(3R)-3-iodo-1-(beta-D-ribofuranosyl)-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-amine	7-iodo-7,8-dihydro-8-aza-7-deazaadenosine	C10H14IN5O4	Nc1ncnc2N(N[C@H](I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	InChI=1S/C10H14IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-7,10,15,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,7+,10-/m1/s1	5-iodo-5,6-dihydro-6-azatubercidin				pdbechem	RPP;	;formula	C10H14IN5O4
chebi:68483				UDP-N-acetyl-3-O-(1-carboxylatovinyl)-alpha-D-glucosamine(3-)		UDP-N-acetyl-3-O-(1-carboxyvinyl)-alpha-D-glucosamine	uridine 5'-{3-[2-acetamido-3-O-(1-carboxylatoethenyl)-2-deoxy-alpha-D-glucopyranosyl] diphosphate}	674.37670	CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	UDP-N-acetylglucosamine-3-O-pyruvate ether	UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine	UDP-GlcNAc-enolpyruvate	C20H26N3O19P2	BEGZZYPUNCJHKP-DBYWSUQTSA-K	UDP-GlcNAc-pyruvate enol ether	InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-3/t9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1		chebi:57771		metacyc	UDP-ACETYL-CARBOXYVINYL-GLUCOSAMINE;	;formula	C20H26N3O19P2
chebi:110160				N-(4-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)propanamide		279.377	CCC(=O)NC1CC(C2=CC=CC=C2C1)C3=CC=CC=C3	C19H21NO	InChI=1S/C19H21NO/c1-2-19(21)20-16-12-15-10-6-7-11-17(15)18(13-16)14-8-4-3-5-9-14/h3-11,16,18H,2,12-13H2,1H3,(H,20,21)	RCYLUNPFECYGDW-UHFFFAOYSA-N				lincs	LSM-21587;	;formula	C19H21NO
chebi:103525				3-cyclohexyl-1-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		STZYNHZFNFWBAK-RPQPUBLWSA-N	InChI=1S/C33H55N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24+,25+,30-/m0/s1	C33H55N5O6	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	617.821		chebi:24995		lincs	LSM-14869;	;formula	C33H55N5O6
chebi:92412				[4-[2-(3-chlorophenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-phenylmethanone		493.988	C1CN(CCN1C2=CC(=NC3=CC(=NN32)C4=CC(=CC=C4)Cl)C5=CC=CC=C5)C(=O)C6=CC=CC=C6	WXHYFUVEJDZJNH-UHFFFAOYSA-N	InChI=1S/C29H24ClN5O/c30-24-13-7-12-23(18-24)26-19-27-31-25(21-8-3-1-4-9-21)20-28(35(27)32-26)33-14-16-34(17-15-33)29(36)22-10-5-2-6-11-22/h1-13,18-20H,14-17H2	C29H24ClN5O				lincs	LSM-2512;	;formula	C29H24ClN5O
chebi:84455				3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoic acid		3-all-trans-octaprenyl-4-hydroxy-5-methoxybenzoic acid	713.08290	4-hydroxy-3-methoxy-5-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzoic acid	InChI=1S/C48H72O4/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48(50)51)35-46(52-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3,(H,50,51)/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+	C48H72O4	COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O)C(O)=O	DZWHYPVPTJPQQX-MYCGWMCTSA-N		chebi:84442		metacyc	CPD-9899;	;formula	C48H72O4
chebi:44804				6,7-dimethoxy-4-[(3R)-3-(quinoxalin-2-yloxy)pyrrolidin-1-yl]quinazoline		[H]c1nc(N2C([H])([H])C([H])([H])[C@@]([H])(Oc3nc4c([H])c([H])c([H])c([H])c4nc3[H])C2([H])[H])c2c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c2n1	UBIIFKJMNRPNMT-CQSZACIVSA-N	InChI=1S/C22H21N5O3/c1-28-19-9-15-18(10-20(19)29-2)24-13-25-22(15)27-8-7-14(12-27)30-21-11-23-16-5-3-4-6-17(16)26-21/h3-6,9-11,13-14H,7-8,12H2,1-2H3/t14-/m1/s1	403.43404	6,7-dimethoxy-4-[(3R)-3-(quinoxalin-2-yloxy)pyrrolidin-1-yl]quinazoline	6,7-DIMETHOXY-4-[(3R)-3-(QUINOXALIN-2-YLOXY)PYRROLIDIN-1-YL]QUINAZOLINE	C22H21N5O3				pdbechem	PFJ;	;formula	C22H21N5O3
chebi:119020				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]ethanesulfonamide		InChI=1S/C15H26N2O5S/c1-2-23(20,21)16-13-7-6-12(22-14(13)11-18)10-15(19)17-8-4-3-5-9-17/h6-7,12-14,16,18H,2-5,8-11H2,1H3/t12-,13-,14+/m0/s1	CCS(=O)(=O)N[C@H]1C=C[C@H](O[C@@H]1CO)CC(=O)N2CCCCC2	C15H26N2O5S	346.444	RUXRIVSLYZEBAJ-MELADBBJSA-N				lincs	LSM-30469;	;formula	C15H26N2O5S
chebi:91163				5-(6-O-malonyl-beta-D-glucosyloxy)-indole-3-carboxylic acid		O([C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(CC(=O)O)=O)C=2C=CC3=C(C2)C(=CN3)C(=O)O	InChI=1S/C18H19NO11/c20-12(21)4-13(22)28-6-11-14(23)15(24)16(25)18(30-11)29-7-1-2-10-8(3-7)9(5-19-10)17(26)27/h1-3,5,11,14-16,18-19,23-25H,4,6H2,(H,20,21)(H,26,27)/t11-,14-,15+,16-,18-/m1/s1	425.344	WXIACXAKMZPXKX-AJZPPWIDSA-N	5-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-1H-indole-3-carboxylic acid	C18H19NO11	6-(Malonyl-GlcO)-I3CO2H		chebi:46867	chebi:35692	chebi:22798		pmid	25457500;	;formula	C18H19NO11
chebi:67357		chebi:4684		dolastatin 10		C42H68N6O6S	OFDNQWIFNXBECV-VFSYNPLYSA-N	785.09100	Dolastatin 10	L-Valinamide, N,N-dimethyl-L-valyl-N-(2-methoxy-4-(2-(1-methoxy-2-methyl-3-oxo-3-((2-phenyl-1-(2-thiazolyl)ethyl)amino)propyl)-1-pyrrolidinyl)-1-(1-methylpropyl)-4-oxobutyl)-N-methyl-, (2S-(1(1R*(R*),2S*),2R*(1S*,2S*,3(R*))))-	InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/t28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1	[H][C@]1(CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1				cas	110417-88-4;	;kegg	C11280;	;pmid	21534541;	;formula	C42H68N6O6S
chebi:52406				p-quinomethane		OJPNKYLDSDFUPG-UHFFFAOYSA-N	4-Methylene-2,5-cyclohexadiene-1-one	InChI=1S/C7H6O/c1-6-2-4-7(8)5-3-6/h2-5H,1H2	106.12190	p-quinone methide	C=C1C=CC(=O)C=C1	C7H6O	4-methylidenecyclohexa-2,5-dien-1-one				cas	502-87-4;	;formula	C7H6O
chebi:75622				palmityl oleate		hexadecanol oleate ester	hexadecyl (9Z)-octadec-9-enoate	InChI=1S/C34H66O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-33H2,1-2H3/b19-17-	CCCCCCCCCCCCCCCCOC(=O)CCCCCCC\\C=C/CCCCCCCC	506.88660	WE(16:0/18:1(9Z))	hexadecanyl (9Z)-octadecenoate	JYTMDBGMUIAIQH-ZPHPHTNESA-N	1-hexadecyl oleate	C34H66O2		chebi:10036		reaxys	1716753;	;formula	C34H66O2;	;lipid_maps_instance	LMFA07010137
chebi:73555				7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion		InChI=1S/C18H24N6O7/c1-7-9(4-3-8(19)17(29)30)24-15(28)11-14(22(2)18(24)21-7)23(6-20-11)16-13(27)12(26)10(5-25)31-16/h6,8,10,12-13,16,25-27H,3-5,19H2,1-2H3,(H,29,30)/t8-,10+,12+,13+,16+/m0/s1	WFCOGXPRDSFHPT-TXRSOIPOSA-N	Cc1nc2n(C)c3n(cnc3c(=O)n2c1CC[C@H]([NH3+])C([O-])=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	436.41920	7-[(3S)-3-azaniumyl-3-carboxylatopropyl]-4,6-dimethyl-3-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one	C18H24N6O7				formula	C18H24N6O7
chebi:62762				(+)-2-epi-prezizaene		204.35110	RFSYBMDOYOBTCL-OPQSFPLASA-N	InChI=1S/C15H24/c1-10-5-6-13-14(3,4)11(2)12-7-8-15(10,13)9-12/h10,12-13H,2,5-9H2,1,3-4H3/t10-,12-,13-,15+/m1/s1	(+)-2-epi-prezizaene	[H][C@@]12CC[C@]3(C1)[C@H](C)CC[C@]3([H])C(C)(C)C2=C	(3R,3aS,6R,8aS)-3,8,8-trimethyl-7-methylideneoctahydro-1H-3a,6-methanoazulene	C15H24				reaxys	20236660;	;pmid	20175559	20201526;	;formula	C15H24;	;metacyc	CPD-13069
chebi:51823				ATTO 590 para-isomer		6-(2,5-dicarboxyphenyl)-1,11-diethyl-2,2,8,10,10-pentamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium perchlorate	JWFILYKQXSGKIU-UHFFFAOYSA-N	[O-]Cl(=O)(=O)=O.CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=Cc5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(ccc1C(O)=O)C(O)=O	InChI=1S/C36H36N2O5.ClHO4/c1-8-37-28-17-30-26(14-21(28)12-13-35(37,4)5)32(25-15-22(33(39)40)10-11-23(25)34(41)42)27-16-24-20(3)19-36(6,7)38(9-2)29(24)18-31(27)43-30;2-1(3,4)5/h10-19H,8-9H2,1-7H3,(H-,39,40,41,42);(H,2,3,4,5)	677.14000	ATTO 590 free 2,5-dicarboxylic acid	C36H37ClN2O9		chebi:51820		formula	C36H37ClN2O9
chebi:29522				Avermectin A1a		CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C4/CO[C@@H]5[C@H](OC)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C	C49H74O14	Avermectin A1a	AFSHKCWTGFDXJR-BWFQMGBFSA-N	887.105	InChI=1S/C49H74O14/c1-12-26(2)43-29(5)18-19-48(63-43)24-35-21-34(62-48)17-16-28(4)42(60-40-23-38(54-10)45(32(8)58-40)61-39-22-37(53-9)41(50)31(7)57-39)27(3)14-13-15-33-25-56-46-44(55-11)30(6)20-36(47(51)59-35)49(33,46)52/h13-16,18-20,26-27,29,31-32,34-46,50,52H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26?,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46+,48+,49+/m0/s1				cas	65195-51-9;	;kegg	C11984;	;formula	C49H74O14
chebi:70924				N-tetracosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	C46H93N2O6P	801.21420	15-methyl-N-tetracosanoylhexadecasphing-4-enine-1-phosphocholine	ROJCVVUGPVIFSW-NTQLBPEASA-N	InChI=1S/C46H93N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-33-36-39-46(50)47-44(42-54-55(51,52)53-41-40-48(4,5)6)45(49)38-35-32-29-26-24-25-28-31-34-37-43(2)3/h35,38,43-45,49H,7-34,36-37,39-42H2,1-6H3,(H-,47,50,51,52)/b38-35+/t44-,45+/m0/s1		chebi:70775		formula	C46H93N2O6P
chebi:123796				4-(dimethylamino)-N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	548.759	C30H52N4O5	InChI=1S/C30H52N4O5/c1-22-19-34(23(2)21-35)30(37)26-18-25(32(6)7)14-15-27(26)39-24(3)12-9-10-17-38-28(22)20-33(8)29(36)13-11-16-31(4)5/h14-15,18,22-24,28,35H,9-13,16-17,19-21H2,1-8H3/t22-,23-,24+,28-/m1/s1	FCDOAUZTELHSSL-QUIZSENMSA-N		chebi:24995		lincs	LSM-35238;	;formula	C30H52N4O5
chebi:31893				Nandrolone cyclohexanepropionate		Nandrolone cyclohexylpropionate	C27H40O3	Sanabolicum (TN)	Nandrolone cyclohexanepropionate				cas	912-57-2;	;kegg	D01476;	;formula	C27H40O3
chebi:79707				12alpha-Methylpregna-4,9(11)-diene-3,20-dione		C22H30O2	C[C@H]1C=C2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]2CC[C@H](C(C)=O)[C@@]12C	JPIUWRVPCMVEFM-JCLYDMDCSA-N	InChI=1S/C22H30O2/c1-13-11-20-17(19-8-7-18(14(2)23)22(13,19)4)6-5-15-12-16(24)9-10-21(15,20)3/h11-13,17-19H,5-10H2,1-4H3/t13-,17-,18+,19-,21-,22+/m0/s1	326.47240		chebi:36885		kegg	C15190;	;formula	C22H30O2
chebi:94081				2-[(2-amino-4,5-dimethyl-3-furanyl)sulfonyl]-3-(3,5-dichlorophenyl)-2-propenenitrile		CC1=C(OC(=C1S(=O)(=O)C(=CC2=CC(=CC(=C2)Cl)Cl)C#N)N)C	C15H12Cl2N2O3S	InChI=1S/C15H12Cl2N2O3S/c1-8-9(2)22-15(19)14(8)23(20,21)13(7-18)5-10-3-11(16)6-12(17)4-10/h3-6H,19H2,1-2H3	371.240	VXDZPPNEVUVXEP-UHFFFAOYSA-N		chebi:23697		lincs	LSM-4687;	;formula	C15H12Cl2N2O3S
chebi:40580				(3R,4R)-1-[(1S)-carboxy-2-(methylsulfinyl)ethyl]-3-[(5S)-5-amino-5-carboxypentanamido]-4-sulfanylazetidin-2-one		1-[(1S)-CARBOXY-2-(METHYLSULFINYL)ETHYL]-(3R)-[(5S)-5-AMINO-5-CARBOXYPENTANAMIDO]-(4R)-SULFANYLAZETIDIN-2-ONE	[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])[C@]1([H])C(=O)N([C@]1([H])S[H])[C@@]([H])(C(=O)O[H])C([H])([H])[S@](=O)C([H])([H])[H]	N~6~-[(3R,4R)-1-{(1S)-1-carboxy-2-[(S)-methylsulfinyl]ethyl}-2-oxo-4-sulfanylazetidin-3-yl]-6-oxo-L-lysine	InChI=1S/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/t6-,7+,9+,11+,25+/m0/s1	395.45386	UFLVUEXXBDLOEJ-PESMXUNJSA-N	C13H21N3O7S2		chebi:35692		pdbechem	ACS;	;formula	C13H21N3O7S2
chebi:64491				L-erythro-5,6,7,8-tetrahydrobiopterin		241.24710	C[C@H](O)[C@H](O)C1CNc2nc(N)[nH]c(=O)c2N1	FNKQXYHWGSIFBK-BYAPIUGTSA-N	L-erythro-tetrahydrobiopterin	InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4?,6-/m0/s1	C9H15N5O3	L-erythro-5,6,7,8-tetrahydrobiopterin	2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one		chebi:15372		pmid	627558	6141794	7141403	21871890	7357009	7076129;	;formula	C9H15N5O3;	;reaxys	6277924
chebi:110096				N-[[(2S,3S)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide		DGDCFHNDGOPSJV-XHNVNVPESA-N	499.562	C28H29N5O4	InChI=1S/C28H29N5O4/c1-18-15-33(19(2)17-34)28(36)24-11-23(21-8-6-20(12-29)7-9-21)14-31-26(24)37-25(18)16-32(3)27(35)22-5-4-10-30-13-22/h4-11,13-14,18-19,25,34H,15-17H2,1-3H3/t18-,19-,25+/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)C4=CN=CC=C4)[C@@H](C)CO				lincs	LSM-21523;	;formula	C28H29N5O4
chebi:101510				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenoxyphenyl)methylamino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		C29H30N2O7	C1C[C@H]([C@H](O[C@@H]1CC(=O)NCC2=CC=C(C=C2)OC3=CC=CC=C3)CO)NC(=O)C4=CC5=C(C=C4)OCO5	InChI=1S/C29H30N2O7/c32-17-27-24(31-29(34)20-8-13-25-26(14-20)36-18-35-25)12-11-23(38-27)15-28(33)30-16-19-6-9-22(10-7-19)37-21-4-2-1-3-5-21/h1-10,13-14,23-24,27,32H,11-12,15-18H2,(H,30,33)(H,31,34)/t23-,24+,27+/m0/s1	518.559	IKYPBPDRSBKALY-CLCZQPDDSA-N		chebi:35618		lincs	LSM-12873;	;formula	C29H30N2O7
chebi:122734				1-[(4R,7S,8R)-5-[cyclohexyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		InChI=1S/C28H44N4O5/c1-6-14-29-28(35)30-22-12-13-24-23(15-22)27(34)31(4)17-25(36-5)19(2)16-32(20(3)18-37-24)26(33)21-10-8-7-9-11-21/h12-13,15,19-21,25H,6-11,14,16-18H2,1-5H3,(H2,29,30,35)/t19-,20+,25-/m0/s1	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCCCC3)C	VUNNIGMMXHQHNM-DFIYOIEZSA-N	C28H44N4O5	516.674		chebi:24995		lincs	LSM-34177;	;formula	C28H44N4O5
chebi:120762				6-methyl-2-[(4-nitrophenyl)methylthio]-1H-benzimidazole		InChI=1S/C15H13N3O2S/c1-10-2-7-13-14(8-10)17-15(16-13)21-9-11-3-5-12(6-4-11)18(19)20/h2-8H,9H2,1H3,(H,16,17)	CC1=CC2=C(C=C1)N=C(N2)SCC3=CC=C(C=C3)[N+](=O)[O-]	299.349	C15H13N3O2S	RUAWVULWPTYWLK-UHFFFAOYSA-N				lincs	LSM-32204;	;formula	C15H13N3O2S
chebi:28091		chebi:633	chebi:19048		1-hydroxy-2-naphthaldehyde		OITQDWKMIPXGFL-UHFFFAOYSA-N	1-hydroxynaphthalene-2-carbaldehyde	InChI=1S/C11H8O2/c12-7-9-6-5-8-3-1-2-4-10(8)11(9)13/h1-7,13H	Oc1c(C=O)ccc2ccccc12	C11H8O2	172.18000		chebi:25468		cas	574-96-9;	;kegg	C11427;	;pmid	21423923	20836507	22042218;	;formula	C11H8O2;	;reaxys	1564255
chebi:112008				N-[(4S,7R,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide		495.572	InChI=1S/C26H33N5O5/c1-16-13-31(25(33)18-5-6-18)17(2)15-36-22-8-7-19(29-24(32)21-12-27-9-10-28-21)11-20(22)26(34)30(3)14-23(16)35-4/h7-12,16-18,23H,5-6,13-15H2,1-4H3,(H,29,32)/t16-,17+,23-/m1/s1	C26H33N5O5	XITJMNWLTPOVPR-SAHWJRBASA-N	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4		chebi:24995		lincs	LSM-23421;	;formula	C26H33N5O5
chebi:102730				LSM-14076		431.507	C21H25N3O5S	InChI=1S/C21H25N3O5S/c1-13-6-4-7-14(10-13)30(28,29)24-17-11-23-16(8-5-9-18(23)26)20(24)19(15(17)12-25)21(27)22(2)3/h4-10,15,17,19-20,25H,11-12H2,1-3H3/t15-,17-,19+,20+/m1/s1	DIVLOMPALFPCBT-BEKAIBRUSA-N	CC1=CC(=CC=C1)S(=O)(=O)N2[C@@H]3CN4C(=O)C=CC=C4[C@H]2[C@H]([C@@H]3CO)C(=O)N(C)C		chebi:35358		lincs	LSM-14076;	;formula	C21H25N3O5S
chebi:26463				pyruvate family amino acid		pyruvate family amino acids		chebi:83813	chebi:15705		formula	
chebi:86588				3,4-dimethoxybenzyl acetate		COc1ccc(COC(C)=O)cc1OC	210.22650	acetylated veratryl alcohol	KQWHHDCWLCCRLQ-UHFFFAOYSA-N	veratryl acetate	C11H14O4	(3,4-dimethoxyphenyl)methyl acetate	InChI=1S/C11H14O4/c1-8(12)15-7-9-4-5-10(13-2)11(6-9)14-3/h4-6H,7H2,1-3H3		chebi:47622	chebi:51681		cas	53751-40-9;	;reaxys	1972387;	;formula	C11H14O4
chebi:87031				flexirubin		C43H54O4	CCCCCCCCCCCCc1c(O)cc(C)cc1OC(=O)C=CC=CC=CC=CC=CC=CC=CC=Cc1ccc(O)c(C)c1	InChI=1S/C43H54O4/c1-4-5-6-7-8-9-17-20-23-26-29-39-41(45)33-36(2)34-42(39)47-43(46)30-27-24-21-18-15-13-11-10-12-14-16-19-22-25-28-38-31-32-40(44)37(3)35-38/h10-16,18-19,21-22,24-25,27-28,30-35,44-45H,4-9,17,20,23,26,29H2,1-3H3	634.88650	2-dodecyl-3-hydroxy-5-methylphenyl 17-(4-hydroxy-3-methylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate	GFNJWVBJKYYUIN-UHFFFAOYSA-N		chebi:87032		cas	54363-90-5;	;reaxys	3026434;	;formula	C43H54O4;	;pmid	4217145
chebi:68482				alpha-D-Galp-(1->4)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc		alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->4)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C26H45NO20/c1-6-12(32)15(35)17(37)24(41-6)47-22-19(39)21(45-25-18(38)16(36)13(33)8(3-28)43-25)10(5-30)44-26(22)46-20-9(4-29)42-23(40)11(14(20)34)27-7(2)31/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14+,15+,16-,17-,18+,19-,20+,21-,22+,23+,24-,25+,26-/m0/s1	C26H45NO20	alpha-D-Gal-(1->4)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc	OMCHHUSBRVKTRT-WEOUCFKTSA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	Galalpha1-4(Fucalpha1-2)Galbeta1-4GlcNAcbeta	691.63020	Gala1-4(Fuca1-2)Galb1-4GlcNAcb				pmid	19443021	25568069;	;formula	C26H45NO20
chebi:113578				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1-methyl-4-imidazolesulfonamide		C28H34F3N5O5S	InChI=1S/C28H34F3N5O5S/c1-18-12-36(19(2)16-37)27(38)22-6-5-7-23(33-42(39,40)25-15-35(4)17-32-25)26(22)41-24(18)14-34(3)13-20-8-10-21(11-9-20)28(29,30)31/h5-11,15,17-19,24,33,37H,12-14,16H2,1-4H3/t18-,19-,24+/m0/s1	DXKOHZBEBBERNQ-AXHZCLLHSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	609.662		chebi:35358		lincs	LSM-25010;	;formula	C28H34F3N5O5S
chebi:124205				4-[[[(2R,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C26H35N3O5	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)O)[C@@H](C)CO	InChI=1S/C26H35N3O5/c1-17-13-29(18(2)16-30)25(31)21-7-6-8-22(27(3)4)24(21)34-23(17)15-28(5)14-19-9-11-20(12-10-19)26(32)33/h6-12,17-18,23,30H,13-16H2,1-5H3,(H,32,33)/t17-,18+,23+/m1/s1	UVOFBRDPHAWRDI-STSQHVNTSA-N	469.574		chebi:22723		lincs	LSM-35647;	;formula	C26H35N3O5
chebi:66269				trikendiol		CCc1c(C)c2c([C@@H](C)C[C@@]2(C)O)c(C)c1C1=C\\C(C(=O)N1)=C1\\C=C(NC1=O)c1c(C)c2[C@H](C)C[C@](C)(O)c2c(C)c1CC	InChI=1S/C38H46N2O4/c1-11-23-19(5)33-29(17(3)15-37(33,9)43)21(7)31(23)27-13-25(35(41)39-27)26-14-28(40-36(26)42)32-22(8)30-18(4)16-38(10,44)34(30)20(6)24(32)12-2/h13-14,17-18,43-44H,11-12,15-16H2,1-10H3,(H,39,41)(H,40,42)/b26-25+/t17-,18+,37+,38-	594.78280	C38H46N2O4	(3E)-5-[(1R,3S)-6-ethyl-1-hydroxy-1,3,4,7-tetramethyl-2,3-dihydro-1H-inden-5-yl]-3-{5-[(1S,3R)-6-ethyl-1-hydroxy-1,3,4,7-tetramethyl-2,3-dihydro-1H-inden-5-yl]-2-oxo-1,2-dihydro-3H-pyrrol-3-ylidene}-1,3-dihydro-2H-pyrrol-2-one	BIILLAVODXFDEL-NBGPHLIOSA-N		chebi:23763	chebi:74222	chebi:26878		reaxys	6948933;	;formula	C38H46N2O4
chebi:18037		chebi:1635	chebi:20168		3-oxolauric acid		3-oxododecanoic acid	CCCCCCCCCC(=O)CC(O)=O	InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)	DZHSPYMHDVROSM-UHFFFAOYSA-N	3-Oxododecanoic acid	214.30128	C12H22O3	3-Oxododecanoate		chebi:47881		pdbechem	3LA;	;kegg	C02367;	;formula	C12H22O3;	;lipid_maps_instance	LMFA01060091
chebi:25505				neuraminate		InChI=1S/C9H17NO8/c10-6(3(12)1-4(13)9(17)18)8(16)7(15)5(14)2-11/h3,5-8,11-12,14-16H,1-2,10H2,(H,17,18)/p-1/t3-,5+,6+,7+,8+/m0/s1	N[C@H]([C@@H](O)CC(=O)C([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CO	5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonate	C9H16NO8	266.22520	BQINXKOTJQCISL-GRCPKETISA-M		chebi:25506		formula	C9H16NO8
chebi:125477				N-(2-aminophenyl)-2-anilino-5-pyrimidinecarboxamide		C1=CC=C(C=C1)NC2=NC=C(C=N2)C(=O)NC3=CC=CC=C3N	KOZXGRRSZNBQGK-UHFFFAOYSA-N	305.335	InChI=1S/C17H15N5O/c18-14-8-4-5-9-15(14)22-16(23)12-10-19-17(20-11-12)21-13-6-2-1-3-7-13/h1-11H,18H2,(H,22,23)(H,19,20,21)	C17H15N5O				lincs	LSM-36975;	;formula	C17H15N5O
chebi:90411				pyronin B-FeCl3 complex		SUVPQRYDMCNTPV-UHFFFAOYSA-J	C21H27Cl4FeN2O	C1=CC2=C(OC=3C(C=CC(C3)=[N+](CC)CC)=C2)C=C1N(CC)CC.Cl[Fe-](Cl)(Cl)Cl	pyronin B-iron(III) chloride complex	InChI=1S/C21H27N2O.4ClH.Fe/c1-5-22(6-2)18-11-9-16-13-17-10-12-19(23(7-3)8-4)15-21(17)24-20(16)14-18;;;;;/h9-15H,5-8H2,1-4H3;4*1H;/q+1;;;;;+3/p-4	C.l. 45010	6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium tetrachloroferrate(1-)	521.110				reaxys	3846969;	;formula	C21H27Cl4FeN2O
chebi:126074				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H]1CNC)[C@H](C)CO	InChI=1S/C23H31N3O5S/c1-16-14-26(17(2)15-27)23(28)12-18-11-19(9-10-21(18)31-22(16)13-24-3)25-32(29,30)20-7-5-4-6-8-20/h4-11,16-17,22,24-25,27H,12-15H2,1-3H3/t16-,17+,22-/m0/s1	461.576	C23H31N3O5S	QTKSJTZHLLMPJE-JKSBSHDWSA-N		chebi:35358		lincs	LSM-37641;	;formula	C23H31N3O5S
chebi:2908				athyriol		IFNAQIAMTNJLIF-UHFFFAOYSA-N	1,6,7-trihydroxy-3-methoxy-9H-xanthen-9-one	InChI=1S/C14H10O6/c1-19-6-2-10(17)13-12(3-6)20-11-5-9(16)8(15)4-7(11)14(13)18/h2-5,15-17H,1H3	3-Methoxy-1,6,7-trihydroxyxanthone	COc1cc(O)c2c(c1)oc1cc(O)c(O)cc1c2=O	274.22560	C14H10O6		chebi:35618	chebi:51149		cas	28283-84-3;	;kegg	C10052;	;knapsack	C00002942;	;formula	C14H10O6;	;reaxys	1351022
chebi:93128				acetic acid 2-[4-methyl-8-(4-morpholinylsulfonyl)-1,3-dioxo-2-pyrrolo[3,4-c]quinolinyl]ethyl ester		447.464	MWXJJTMEUGWKKY-UHFFFAOYSA-N	C20H21N3O7S	InChI=1S/C20H21N3O7S/c1-12-17-18(20(26)23(19(17)25)7-10-30-13(2)24)15-11-14(3-4-16(15)21-12)31(27,28)22-5-8-29-9-6-22/h3-4,11H,5-10H2,1-2H3	CC1=C2C(=C3C=C(C=CC3=N1)S(=O)(=O)N4CCOCC4)C(=O)N(C2=O)CCOC(=O)C				lincs	LSM-3438;	;formula	C20H21N3O7S
chebi:71391				N-(2-hydroxyoctacosanoyl)-15-methylhexadecasphing-4-enine		InChI=1S/C45H89NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30-33-36-39-44(49)45(50)46-42(40-47)43(48)38-35-32-29-27-24-25-28-31-34-37-41(2)3/h35,38,41-44,47-49H,4-34,36-37,39-40H2,1-3H3,(H,46,50)/b38-35+/t42-,43+,44?/m0/s1	PFLNVQWDBPBFRS-OZRVOQIZSA-N	C45H89NO4	708.19250	CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	N-[(2S,3R,4E)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]-2-hydroxyoctacosanamide		chebi:70846		formula	C45H89NO4
chebi:10980				(R)-3-(4-hydroxyphenyl)lactate		(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate	JVGVDSSUAVXRDY-MRVPVSSYSA-M	181.16536	O[C@H](Cc1ccc(O)cc1)C([O-])=O	C9H9O4	(R)-3-(4-hydroxyphenyl)lactate	InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1/t8-/m1/s1	(R)-3-(4-Hydroxyphenyl)lactate		chebi:36659		kegg	C03964;	;formula	C9H9O4
chebi:124946				(3aS,4S,9bR)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-N-[4-(trifluoromethyl)phenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		535.558	InChI=1S/C30H28F3N3O3/c1-35-26-14-7-20(4-3-19-5-12-23(39-2)13-6-19)17-25(26)28-24(27(35)18-37)15-16-36(28)29(38)34-22-10-8-21(9-11-22)30(31,32)33/h5-14,17,24,27-28,37H,15-16,18H2,1-2H3,(H,34,38)/t24-,27-,28-/m1/s1	YNQWKSZELRAZNO-RYRVMRHHSA-N	C30H28F3N3O3	CN1[C@@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C#CC4=CC=C(C=C4)OC)C(=O)NC5=CC=C(C=C5)C(F)(F)F)CO				lincs	LSM-36405;	;formula	C30H28F3N3O3
chebi:90166				alpha-Neup5Gc-(2->8)-alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc		Neu5Gcalpha2-8Neu5Gcalpha2-3Galbeta1-4GlcNAc	alpha-Neu5Gc-(2->8)-alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-D-GlcNAc	3,5-dideoxy-5-(2-hydroxyacetamido)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-(2-hydroxyacetamido)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	QMUZGNWEFVQBBD-ZSQBQFCQSA-N	N-glycoloyl-alpha-neuraminyl-(2->8)-N-glycoloyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl--D-glucosamine	Neu5Gca2-8Neu5Gca2-3Galb1-4GlcNAc	[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(CO)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(CO)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O)O)O[C@H]4[C@@H]([C@H](C(O[C@@H]4CO)O)NC(C)=O)O	alpha-N-glycoloylneuraminyl-(2->8)-alpha-N-glycoloylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine	C36H59N3O29	3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	997.858	InChI=1S/C36H59N3O29/c1-10(46)37-21-25(55)27(16(7-43)62-31(21)57)64-32-26(56)30(23(53)14(5-41)63-32)68-36(34(60)61)3-12(48)20(39-18(51)9-45)29(67-36)24(54)15(6-42)65-35(33(58)59)2-11(47)19(38-17(50)8-44)28(66-35)22(52)13(49)4-40/h11-16,19-32,40-45,47-49,52-57H,2-9H2,1H3,(H,37,46)(H,38,50)(H,39,51)(H,58,59)(H,60,61)/t11-,12-,13+,14+,15+,16+,19+,20+,21+,22+,23-,24+,25+,26+,27+,28+,29+,30-,31?,32-,35+,36-/m0/s1				pmid	25568069;	;formula	C36H59N3O29
chebi:52587				6-O-\{alpha-D-mannosyl-(1->6)-2-O-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannosyl-(1->4)-beta-D-glucosaminyl\}-1-phosphatidyl-1D-myo-inositol		980.70400	C31H54N2O29P2R2	NCCP(O)(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](N)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(=O)OCC(COC([*])=O)OC([*])=O	6-O-{alpha-D-mannopyranosyl-(1->6)-2-O-[(2-aminoethyl)(hydroxy)phosphoryl]-alpha-D-mannopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl}-1-O-phosphatidyl-1D-myo-inositol		chebi:52572		formula	C31H54N2O29P2R2
chebi:106566				N-[(4S,7R,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		471.633	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCCC4	C27H41N3O4	InChI=1S/C27H41N3O4/c1-18-14-30(15-20-7-5-6-8-20)19(2)17-34-24-12-11-22(28-26(31)21-9-10-21)13-23(24)27(32)29(3)16-25(18)33-4/h11-13,18-21,25H,5-10,14-17H2,1-4H3,(H,28,31)/t18-,19+,25+/m1/s1	AMXKABWGEBMLDF-WYEJZRMESA-N		chebi:24995		lincs	LSM-17924;	;formula	C27H41N3O4
chebi:15668		chebi:279	chebi:10954	chebi:18629		(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid		OC(=O)\\C=C(/CC(=O)C(O)=O)C(O)=O	202.11830	C7H6O7	(E)-4-oxobut-1-ene-1,2,4-tricarboxylate	InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/b3-2+	4-Oxalmesaconic acid	ODTDYYZJDQGKQT-NSCUHMNNSA-N	4-Oxalomesaconate	(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid	(E)-4-Oxobut-1-ene-1,2,4-tricarboxylate		chebi:27093		cas	85179-60-8;	;kegg	C04434;	;formula	C7H6O7
chebi:86791				lignin cw compound-26		390.13146766399996	CC(=O)OC1=C(C=C(C=C1OC)C(COC2=C(C=CC=C2OC)OC)=O)OC	C20H22O8	InChI=1S/C20H22O8/c1-12(21)28-20-17(25-4)9-13(10-18(20)26-5)14(22)11-27-19-15(23-2)7-6-8-16(19)24-3/h6-10H,11H2,1-5H3	KWBZUIOGUHGDCS-UHFFFAOYSA-N		chebi:76224		formula	C20H22O8
chebi:101768				(2R,3S,4R)-1-(5-ethyl-2-thiazolyl)-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		CCC1=CN=C(S1)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CC(=CC=C4)F)CO	InChI=1S/C22H20FN3OS/c1-2-18-12-25-22(28-18)26-19(11-24)21(20(26)13-27)15-8-6-14(7-9-15)16-4-3-5-17(23)10-16/h3-10,12,19-21,27H,2,13H2,1H3/t19-,20-,21-/m0/s1	IQRVCTXELZIWDH-ACRUOGEOSA-N	393.479	C22H20FN3OS				lincs	LSM-13130;	;formula	C22H20FN3OS
chebi:8306				Polygonolide		C12H12O4	ISJYICQTJIFNAX-UHFFFAOYSA-N	220.222	InChI=1S/C12H12O4/c1-6-7(2)16-12(14)11-9(6)4-8(15-3)5-10(11)13/h4-5,13H,1-3H3	COc1cc(O)c2c(c1)c(C)c(C)oc2=O	Polygonolide		chebi:38758		cas	100560-66-5;	;kegg	C09963;	;knapsack	C00003012;	;formula	C12H12O4
chebi:58895				2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-)		264.17200	PQMCQNOVNFNPFJ-UHFFFAOYSA-K	4-methyl-5-[2-(phosphonatooxy)ethylidene]-2,5-dihydro-1,3-thiazole-2-carboxylate	InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2,6H,3H2,1H3,(H,9,10)(H2,11,12,13)/p-3	C7H7NO6PS	CC1=NC(SC1=CCOP([O-])([O-])=O)C([O-])=O	2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole trianion				formula	C7H7NO6PS
chebi:39066				[bis(2-hydroxyethyl)ammonio]acetate		163.17176	InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)	[H][N+](CCO)(CCO)CC([O-])=O	FSVCELGFZIQNCK-UHFFFAOYSA-N	[bis(2-hydroxyethyl)ammonio]acetate	C6H13NO4	bicine buffer				wikipedia	Bicine;	;gmelin	1811410;	;formula	C6H13NO4
chebi:100504				(2R,3R,3aS,9bS)-2-[3,4-dihydro-1H-isoquinolin-2-yl(oxo)methyl]-7-(2-fluorophenyl)-3-(hydroxymethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizin-6-one		C1CN(CC2=CC=CC=C21)C(=O)[C@H]3[C@@H]([C@H]4CN5C(=CC=C(C5=O)C6=CC=CC=C6F)[C@H]4N3)CO	InChI=1S/C27H26FN3O3/c28-22-8-4-3-7-18(22)19-9-10-23-24-20(14-31(23)26(19)33)21(15-32)25(29-24)27(34)30-12-11-16-5-1-2-6-17(16)13-30/h1-10,20-21,24-25,29,32H,11-15H2/t20-,21-,24+,25-/m1/s1	459.513	FZFLVCQZKXFTSN-KZKYLIHBSA-N	C27H26FN3O3				lincs	LSM-11878;	;formula	C27H26FN3O3
chebi:89000				DG(20:0/18:2(9Z,12Z)/0:0)		DAG(20:0/18:2w6)	DAG(20:0/18:2)	Diacylglycerol(20:0/18:2n6)	Diglyceride	Diacylglycerol	DAG(38:2)	C41H76O5	DG(20:0/18:2)	1-Arachidonyl-2-linoleoyl-sn-glycerol	DAG(20:0/18:2n6)	DG(20:0/18:2w6)	649.041	(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl icosanoate	DG(20:0/18:2n6)	InChI=1S/C41H76O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,39,42H,3-11,13,15-17,19-20,22-38H2,1-2H3/b14-12-,21-18-/t39-/m0/s1	PAZSROGSZMWHFZ-LWXJMYDFSA-N	C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	Diacylglycerol(20:0/18:2)	Diacylglycerol(38:2)	Diacylglycerol(20:0/18:2w6)	DG(38:2)		chebi:18035		hmdb	HMDB07364;	;pmid	20671299;	;formula	C41H76O5
chebi:85386				1-heptadecanoyl-2-palmitoyl-sn-glycero-3-phosphate		(2R)-2-(hexadecanoyloxy)-3-(phosphonooxy)propyl heptadecanoate	1-heptadecanoyl-2-hexadecanoyl-glycero-3-phosphate	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCC	RWBVHFWDPWKJJF-UUWRZZSWSA-N	InChI=1S/C36H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H2,39,40,41)/t34-/m1/s1	C36H71O8P	1-heptadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphate	PA(17:0/16:0)	662.91790		chebi:29089		formula	C36H71O8P;	;lipid_maps_instance	LMGP10010227
chebi:5007				Fenothiocarb sulfoxide		WGIJTANMVWTGKB-UHFFFAOYSA-N	InChI=1S/C13H19NO3S/c1-14(2)13(15)18(16)11-7-6-10-17-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3	C13H19NO3S	269.361	Fenothiocarb sulfoxide	CN(C)C(=O)S(=O)CCCCOc1ccccc1		chebi:35618		kegg	C11085;	;formula	C13H19NO3S
chebi:66423				myricitrin-5-methyl ether		LPVCLSBWFKENQA-FDNTWFBCSA-N	478.40290	7-hydroxy-5-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside	C22H22O12	COc1cc(O)cc2oc(-c3cc(O)c(O)c(O)c3)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c12	3,7,3',4',5'-pentahydroxy-5-methoxyflavone-3-O-alpha-L-rhamnopyranoside	InChI=1S/C22H22O12/c1-7-15(26)18(29)19(30)22(32-7)34-21-17(28)14-12(31-2)5-9(23)6-13(14)33-20(21)8-3-10(24)16(27)11(25)4-8/h3-7,15,18-19,22-27,29-30H,1-2H3/t7-,15-,18+,19+,22-/m0/s1		chebi:27848	chebi:25401		pmid	17366733;	;formula	C22H22O12
chebi:114180				4-[(4-methylphenyl)thio]-2-thieno[2,3-c]pyridinecarboxamide		QQGWEXFLMJGCAL-UHFFFAOYSA-N	300.401	CC1=CC=C(C=C1)SC2=C3C=C(SC3=CN=C2)C(=O)N	C15H12N2OS2	InChI=1S/C15H12N2OS2/c1-9-2-4-10(5-3-9)19-13-7-17-8-14-11(13)6-12(20-14)15(16)18/h2-8H,1H3,(H2,16,18)		chebi:35683		lincs	LSM-25619;	;formula	C15H12N2OS2
chebi:128438				(6R,7R,8R)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-4-[oxo(pyridin-4-yl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		DUFLBGPFMCCCEO-JAXLGGSGSA-N	COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4	405.447	InChI=1S/C23H23N3O4/c1-30-12-2-3-16-4-6-17(7-5-16)22-19-13-25(14-21(28)26(19)20(22)15-27)23(29)18-8-10-24-11-9-18/h4-11,19-20,22,27H,12-15H2,1H3/t19-,20-,22+/m0/s1	C23H23N3O4				lincs	LSM-39993;	;formula	C23H23N3O4
chebi:102299				2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		InChI=1S/C26H26FN3O6S/c27-17-3-6-20(7-4-17)37(33,34)30-18-5-8-23-21(10-18)22-11-19(35-24(15-31)26(22)36-23)12-25(32)29-14-16-2-1-9-28-13-16/h1-10,13,19,22,24,26,30-31H,11-12,14-15H2,(H,29,32)/t19-,22+,24-,26-/m1/s1	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CN=CC=C5	527.567	MZNDQAVBBCTOIA-OLTCJGHMSA-N	C26H26FN3O6S		chebi:35358		lincs	LSM-13652;	;formula	C26H26FN3O6S
chebi:121601				7-(2,4-dichlorophenyl)-5-oxo-2,3-dihydrothiazolo[3,2-a]pyrimidine-6-carbonitrile		InChI=1S/C13H7Cl2N3OS/c14-7-1-2-8(10(15)5-7)11-9(6-16)12(19)18-3-4-20-13(18)17-11/h1-2,5H,3-4H2	C1CSC2=NC(=C(C(=O)N21)C#N)C3=C(C=C(C=C3)Cl)Cl	C13H7Cl2N3OS	WMSFKHMQPWDNKG-UHFFFAOYSA-N	324.187				lincs	LSM-33044;	;formula	C13H7Cl2N3OS
chebi:61024				cyclobutyrol		1-Hydroxy-alpha-ethylcyclohexylacetic acid	InChI=1S/C10H18O3/c1-2-8(9(11)12)10(13)6-4-3-5-7-10/h8,13H,2-7H2,1H3,(H,11,12)	cyclobutyrolum	alpha-ethyl-1-hydroxycyclohexaneacetic acid	2-(1-hydroxycyclohexyl)butanoic acid	CCC(C(O)=O)C1(O)CCCCC1	(RS)-2-(1-Hydroxycyclohexyl)buttersaeure	alpha-(1-hydroxycyclohexyl)butyric acid	1-Cyclohexanol-alpha-butyric acid	186.24810	ciclobutirol	C10H18O3	cyclobutyrol	cyclobutyral	NIVFTEMPSCMWDE-UHFFFAOYSA-N		chebi:35868		cas	512-16-3;	;kegg	D07104;	;formula	C10H18O3;	;beilstein	2209058;	;reaxys	2209058;	;pmid	509935
chebi:125662				(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxobutyl]amino]-4-methylpentanoic acid		766.884	InChI=1S/C30H50N6O13S2/c1-15(2)11-19(28(46)47)35-25(43)16(7-8-22(38)39)33-27(45)20(14-50)32-21(37)13-31-24(42)18(12-23(40)41)34-26(44)17(9-10-51-6)36-29(48)49-30(3,4)5/h15-20,50H,7-14H2,1-6H3,(H,31,42)(H,32,37)(H,33,45)(H,34,44)(H,35,43)(H,36,48)(H,38,39)(H,40,41)(H,46,47)/t16-,17-,18-,19-,20-/m0/s1	AOPLBFBLFXYCNE-HVTWWXFQSA-N	C30H50N6O13S2	CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C		chebi:16670		lincs	LSM-37223;	;formula	C30H50N6O13S2
chebi:24233				geranylhydroquinone		geranylhydroquinone	geroquinolum	trans-1,4-dihydroxy-2-(3,7-dimethyl-2,6-octadienyl)benzene	CC(C)=CCC\\C(C)=C\\Cc1cc(O)ccc1O	2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]benzene-1,4-diol	trans-(3,7-dimethyl-2,6-octadienyl)hydroquinone	geranyl-1,4-benzenediol	ZSCRTFONTNMQBL-NTUHNPAUSA-N	2-diprenyl-1,4-hydroquinone	C16H22O2	geroquinol	246.34470	InChI=1S/C16H22O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11,17-18H,4,6,8H2,1-3H3/b13-7+				cas	10457-66-6;	;kegg	C10793;	;knapsack	C00002650;	;reaxys	1972680;	;formula	C16H22O2
chebi:60369				trans,poly-cis-decaprenyl diphosphate(3-)		trans,octacis-decaprenyl diphosphate	(2E,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z)-decaprenyl diphosphate	(2E,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl diphosphate	CC(C)=CCC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O	C50H81O7P2	FSCYHDCTHRVSKN-BBIBYTCUSA-K	856.12150	InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39+				formula	C50H81O7P2
chebi:120835				4-bromo-N-phenacylbenzamide		C1=CC=C(C=C1)C(=O)CNC(=O)C2=CC=C(C=C2)Br	UHMOQHJNKKRHSY-UHFFFAOYSA-N	C15H12BrNO2	318.165	InChI=1S/C15H12BrNO2/c16-13-8-6-12(7-9-13)15(19)17-10-14(18)11-4-2-1-3-5-11/h1-9H,10H2,(H,17,19)		chebi:76224		lincs	LSM-32278;	;formula	C15H12BrNO2
chebi:37127				3-methylbut-2-enoic acid		C5H8O2	InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)	YYPNJNDODFVZLE-UHFFFAOYSA-N	3,3-Dimethylacrylic acid	CC(C)=CC(O)=O	3-methylbut-2-enoic acid	beta,beta-Dimethylacrylic acid	Senecioic acid	100.11582	beta,beta-Dimethacrylic acid	beta-Methylcrotonic acid	SENECIC ACID	3-Methylcrotonic acid	3-Methyl-2-butenoic acid		chebi:25413	chebi:79020	chebi:26666	chebi:62499		cas	541-47-9;	;formula	C5H8O2;	;lipid_maps_instance	LMFA01020097;	;beilstein	1720305;	;patent	CN101391948	WO2012025270;	;agr	IND44433137;	;reaxys	1720305;	;pmid	17200891	5370660
chebi:15646		chebi:10932	chebi:19796	chebi:1293		20-hydroxy-leukotriene B4		(5S,6Z,8E,10E,12R,14Z)-5,12,20-trihydroxyicosa-6,8,10,14-tetraenoic acid	InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1	20-OH-Leukotriene B4	20-hydroxy-LTB4	20-OH-LTB4	(6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyicosa-6,8,10,14-tetraenoate	20-Hydroxy-leukotriene B4	C20H32O5	OCCCCC\\C=C/C[C@@H](O)\\C=C\\C=C\\C=C/[C@@H](O)CCCC(O)=O	PTJFJXLGRSTECQ-PSPARDEHSA-N	352.46508	(6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyeicosa-6,8,10,14-tetraenoate		chebi:35868		kegg	C04853;	;hmdb	HMDB01509;	;pmid	8609415	3000366	8382231;	;formula	C20H32O5;	;lipid_maps_instance	LMFA03020018
chebi:129328				LSM-40879		InChI=1S/C26H28N2O3/c29-17-23-26(21-12-10-19(11-13-21)7-6-18-4-2-1-3-5-18)22-15-27(16-25(31)28(22)23)24(30)14-20-8-9-20/h1-7,10-13,20,22-23,26,29H,8-9,14-17H2/t22-,23+,26-/m0/s1	416.513	C26H28N2O3	C1CC1CC(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	TULNDZSSKZKGPL-ZEVJAHDQSA-N				lincs	LSM-40879;	;formula	C26H28N2O3
chebi:76351				benzyl trimethylsilyl ether		PhCH2OSiMe3	trimethyl(phenylmethoxy)silane	AOKMFXQCRBQJOP-UHFFFAOYSA-N	PhCH2OTMS	C[Si](C)(C)OCc1ccccc1	InChI=1S/C10H16OSi/c1-12(2,3)11-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3	(benzyloxy)(trimethyl)silane	180.31890	C10H16OSi		chebi:47988		reaxys	1906392;	;formula	C10H16OSi;	;pmid	12007481
chebi:129919				N-ethyl-N-[[(2R,3S,4S)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide		C19H23N3O2	CCN(C[C@H]1[C@@H]([C@H](N1)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3	325.406	NGOYQTUHARRYEH-KSZLIROESA-N	InChI=1S/C19H23N3O2/c1-2-22(19(24)15-8-10-20-11-9-15)12-16-18(17(13-23)21-16)14-6-4-3-5-7-14/h3-11,16-18,21,23H,2,12-13H2,1H3/t16-,17+,18-/m0/s1				lincs	LSM-41470;	;formula	C19H23N3O2
chebi:8483				Propantheline chloride		Propantheline chloride	403.943	BCKRMIBTFWVFEV-UHFFFAOYSA-M	[Cl-].CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc12)C(C)C	C23H30NO3.Cl	InChI=1S/C23H30NO3.ClH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1				kegg	C11762;	;formula	C23H30NO3.Cl
chebi:33756				fuconic acid derivative		fuconic acids	fuconic acid derivatives		chebi:63442		formula	
chebi:128284				N-[(2S,3S)-2-[[[(4-fluoroanilino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	OTRZZVMKCVISTM-OBWXTZQISA-N	C27H33FN4O5	InChI=1S/C27H33FN4O5/c1-16-13-32(17(2)15-33)26(35)22-12-21(29-25(34)18-4-5-18)10-11-23(22)37-24(16)14-31(3)27(36)30-20-8-6-19(28)7-9-20/h6-12,16-18,24,33H,4-5,13-15H2,1-3H3,(H,29,34)(H,30,36)/t16-,17+,24+/m0/s1	512.574				lincs	LSM-39839;	;formula	C27H33FN4O5
chebi:16434		chebi:12600	chebi:7295	chebi:21735		N-hydroxy-4-acetylaminobiphenyl		InChI=1S/C14H13NO2/c1-11(16)15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,17H,1H3	N-4-Biphenylylacetohydroxamic acid	N-Acetyl-4-biphenylhydroxylamine	UNHSJQXRZCIATF-UHFFFAOYSA-N	N-Hydroxy-4-acetylaminobiphenyl	N-Hydroxy-N-4-biphenylacetamide	N-Hydroxy-4-acetamidodiphenyl	CC(=O)N(O)c1ccc(cc1)-c1ccccc1	N-Hydroxy-4-acetamidobiphenyl	C14H13NO2	227.25856	N-(4-biphenylyl)acetohydroxamic acid	N-hydroxy-4-acetylaminobiphenyl	N-([1,1'-biphenyl]-4-yl)-N-hydroxyacetamide		chebi:24650		beilstein	2807692;	;kegg	C04081;	;formula	C14H13NO2;	;cas	4463-22-3;	;pmid	6644748	4987694	11473382	9586769	6765899;	;reaxys	2807692
chebi:2538				alangiside		BCYNGTTVQNJTCV-KFWOGKQRSA-N	InChI=1S/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12?,14-,16-,19-,20-,21+,22-,24+,25+/m1/s1	505.51438	[H][C@]12C[C@@]3([H])N(CCc4cc(OC)c(O)cc34)C(=O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2C=C	(11S,12aR,13aR)-12-ethenyl-11-(beta-D-glucopyranosyloxy)-2-hydroxy-3-methoxy-5,6,12,12a,13,13a-hexahydro-11H-pyrano[4',3':4,5]pyrido[2,1-a]isoquinolin-8-one	Alangiside	C25H31NO10		chebi:35618	chebi:22798		cas	34482-51-4;	;kegg	C09330;	;knapsack	C00001798;	;pmid	1171883	16124751;	;formula	C25H31NO10
chebi:115963				(4S,7S,8S)-14-(ethylsulfonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		InChI=1S/C23H38N4O6S/c1-7-11-24-23(29)27-13-16(3)21(32-6)14-26(5)22(28)19-12-18(25-34(30,31)8-2)9-10-20(19)33-15-17(27)4/h9-10,12,16-17,21,25H,7-8,11,13-15H2,1-6H3,(H,24,29)/t16-,17-,21+/m0/s1	YMYKUEFQMUUFAJ-XGHQBKJUSA-N	C23H38N4O6S	CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@@H]1C)C)OC)C	498.638		chebi:24995		lincs	LSM-27419;	;formula	C23H38N4O6S
chebi:57572				UDP-D-apiose(2-)		OC[C@@]1(O)COC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O	534.25990	uridine 5'-{3-[3-C-(hydroxymethyl)-D-erythrofuranosyl] diphosphate}	C14H20N2O16P2	UDP-D-apiose dianion	InChI=1S/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/p-2/t6-,8-,9-,10+,11-,12?,14-/m1/s1	SYVORCSTSYHSPN-NJYNAKMISA-L				formula	C14H20N2O16P2
chebi:4367				Dehydromyodesmone		UFRHZDWJDMQBIC-NSHDSACASA-N	230.303	InChI=1S/C15H18O2/c1-10(2)8-14(16)15-11(3)4-5-13(15)12-6-7-17-9-12/h6-9,11H,4-5H2,1-3H3/t11-/m0/s1	C[C@H]1CCC(c2ccoc2)=C1C(=O)C=C(C)C	C15H18O2	Dehydromyodesmone				cas	39031-29-3;	;kegg	C09658;	;knapsack	C00003127;	;formula	C15H18O2
chebi:59058				hexyl isocyanate		1-isocyanatohexane	HMI	C7H13NO	ANJPRQPHZGHVQB-UHFFFAOYSA-N	CCCCCCN=C=O	hexylmonoisocyanate	1-Hexyl isocyanate	InChI=1S/C7H13NO/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3	127.18420	hexyl monoisocyanate				cas	2525-62-4;	;formula	C7H13NO;	;gmelin	200966;	;beilstein	1751836;	;pmid	3810654	6821040	16091349;	;reaxys	1751836
chebi:77171				GCK152		CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](NC(=O)CCCCCCCc1ccccc1)\\C=C\\[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	C39H67NO8	InChI=1S/C39H67NO8/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-32(42)36(44)31(27-28-33-37(45)39(47)38(46)34(29-41)48-33)40-35(43)26-21-15-12-13-17-22-30-23-18-16-19-24-30/h16,18-19,23-24,27-28,31-34,36-39,41-42,44-47H,2-15,17,20-22,25-26,29H2,1H3,(H,40,43)/b28-27+/t31-,32+,33+,34+,36-,37-,38-,39+/m0/s1	RWGUVAAXYHWJFZ-CSYYKWSVSA-N	677.95120	(1R)-1,5-anhydro-1-{(1E,3S,4S,5R)-4,5-dihydroxy-3-[(8-phenyloctanoyl)amino]nonadec-1-en-1-yl}-D-galactitol				pmid	19489127	19734232;	;formula	C39H67NO8;	;reaxys	13041123
chebi:84445				N-acylheptadecasphingosine		CCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC([*])=O	N-acylheptadecasphing-4-enine	C18H34NO3R	N-acyl-heptadecasphing-4-enine		chebi:17761		formula	C18H34NO3R
chebi:89086				2-Methylpropyl 3-methylbutanoate		2-Methylpropyl-3-methylbutyrate	Isobutyl isovalerate	InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3	C9H18O2	Isobutylisovalerate	Isovaleric acid, isobutyl ester	Isobutyl isopentanoate	Butanoic acid, 3-methyl-, 2-methylpropyl ester	2-Methylpropyl isovalerate	FEMA 3369	KEBDNKNVCHQIJU-UHFFFAOYSA-N	2-methylpropyl 3-methylbutanoate	2-Methylpropyl 3-methylbutyrate	Isobutyl 3-methylbutanoate	Isobutyl 3-methylpropanoate	158.238	CC(C)CC(=O)OCC(C)C		chebi:35748		cas	589-59-3;	;hmdb	HMDB38040;	;pmid	23454028;	;formula	C9H18O2
chebi:131862				HPODE(1-)		HPODE anion	hydroperoxyoctadecadienoates	hydroperoxyoctadecadienoate	HPODE anions		chebi:131860		
chebi:18083		chebi:642	chebi:11265	chebi:21802		1-methyladenine		1-Methyladenine	Cn1cnc2ncnc2c1N	149.15330	HPZMWTNATZPBIH-UHFFFAOYSA-N	1-methyl-1H-purin-6-amine	N1-methyladenine	C6H7N5	InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3				pmid	17396151	22770225	10208753;	;kegg	C02216;	;hmdb	HMDB11599;	;formula	C6H7N5;	;cas	5142-22-3;	;metacyc	1-METHYLADENINE;	;reaxys	137917
chebi:102160				N-[2-[(2R,5R,6R)-5-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide		InChI=1S/C21H24N4O6/c26-11-19-15(25-20(27)13-1-4-17-18(9-13)30-12-29-17)3-2-14(31-19)5-6-24-21(28)16-10-22-7-8-23-16/h1,4,7-10,14-15,19,26H,2-3,5-6,11-12H2,(H,24,28)(H,25,27)/t14-,15-,19+/m1/s1	C1C[C@H]([C@@H](O[C@H]1CCNC(=O)C2=NC=CN=C2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	OAEJMSHQDKFBTQ-CLCXKQKWSA-N	428.439	C21H24N4O6				lincs	LSM-13519;	;formula	C21H24N4O6
chebi:65838				elongatol E		252.34930	InChI=1S/C15H24O3/c1-9-5-4-7-15(17)8-6-11-12(14(9,15)3)10(2)13(16)18-11/h4,7,9-13,16-17H,5-6,8H2,1-3H3/t9-,10-,11-,12-,13-,14-,15+/m0/s1	JUSXNWZMQUAENG-XFWXNGHDSA-N	lemnal-1(2)-en-10alpha,12beta-diol	(1S,2S,3aS,5aS,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,8,9,9a,9b-octahydronaphtho[2,1-b]furan-2,5a(3aH)-diol	[H][C@]12CC[C@]3(O)C=CC[C@H](C)[C@@]3(C)[C@@]1([H])[C@H](C)[C@@H](O)O2	C15H24O3		chebi:37407		chemspider	17626997;	;pmid	17473464;	;formula	C15H24O3;	;reaxys	11101575
chebi:91808				4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]-1-piperazinyl]benzoic acid		C19H19N3O5S	401.438	InChI=1S/C19H19N3O5S/c23-18-12-14-11-16(5-6-17(14)20-18)28(26,27)22-9-7-21(8-10-22)15-3-1-13(2-4-15)19(24)25/h1-6,11H,7-10,12H2,(H2-,20,23,24,25,26,27)	WWUJBAQOZFYHEB-UHFFFAOYSA-N	C1CN(CCN1C2=CC=C(C=C2)C(=O)O)[S+](=O)(C3=CC4=C(C=C3)NC(=O)C4)[O-]				lincs	LSM-1712;	;formula	C19H19N3O5S
chebi:52800				ATTO 610-2(1+)		391.52580	CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1	ZATJNJILYGVNCV-UHFFFAOYSA-O	C25H31N2O2	1-(3-carboxypropyl)-9-(dimethylamino)-11,11-dimethyl-2,3,4,11-tetrahydronaphtho[2,3-g]quinolinium	InChI=1S/C25H30N2O2/c1-25(2)21-15-20(26(3)4)10-9-17(21)13-19-14-18-7-5-11-27(12-6-8-24(28)29)23(18)16-22(19)25/h9-10,13-16H,5-8,11-12H2,1-4H3/p+1				formula	C25H31N2O2
chebi:90422				L-methionine 2-naphthylamide		N-naphthalen-2-yl-L-methioninamide	InChI=1S/C15H18N2OS/c1-19-9-8-14(16)15(18)17-13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10,14H,8-9,16H2,1H3,(H,17,18)/t14-/m0/s1	CHWHUPKCZKLQIM-AWEZNQCLSA-N	C15H18N2OS	L-methionine beta-naphthylamide	C(=O)([C@@H](N)CCSC)NC=1C=CC2=C(C1)C=CC=C2	274.383		chebi:90421		reaxys	2380981;	;formula	C15H18N2OS
chebi:124653				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		C33H40N4O6	588.695	InChI=1S/C33H40N4O6/c1-22-19-37(23(2)21-38)32(40)18-25-17-27(34-31(39)16-24-8-6-5-7-9-24)12-15-29(25)43-30(22)20-36(3)33(41)35-26-10-13-28(42-4)14-11-26/h5-15,17,22-23,30,38H,16,18-21H2,1-4H3,(H,34,39)(H,35,41)/t22-,23+,30-/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	CGYYYKYOQGTOJG-DUELTEGESA-N				lincs	LSM-36095;	;formula	C33H40N4O6
chebi:79340				pentylglucosinolic acid		389.445	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/CCCCC	HWFSIYKVSPYQJX-AHMUMSBHSA-N	InChI=1S/C12H23NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1	1-S-[(1Z)-N-(sulfooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose	C12H23NO9S2		chebi:79327		reaxys	23133612;	;formula	C12H23NO9S2
chebi:101183				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide		InChI=1S/C25H31ClN2O6S/c1-17-6-2-5-9-24(17)35(31,32)28-14-19(29)15-33-16-23-22(28)11-10-20(34-23)12-25(30)27-13-18-7-3-4-8-21(18)26/h2-9,19-20,22-23,29H,10-16H2,1H3,(H,27,30)/t19-,20+,22+,23-/m1/s1	JLFHHDVKVXKGLO-DWQJTFDBSA-N	C25H31ClN2O6S	523.043	CC1=CC=CC=C1S(=O)(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)NCC4=CC=CC=C4Cl)O		chebi:35358		lincs	LSM-12552;	;formula	C25H31ClN2O6S
chebi:125810				[(8S,9S,10R)-6-(2-fluorophenyl)sulfonyl-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C28H31FN2O3S	494.623	InChI=1S/C28H31FN2O3S/c1-20-7-6-8-23(17-20)21-11-13-22(14-12-21)28-25-18-30(15-4-5-16-31(25)26(28)19-32)35(33,34)27-10-3-2-9-24(27)29/h2-3,6-14,17,25-26,28,32H,4-5,15-16,18-19H2,1H3/t25-,26+,28+/m1/s1	CC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)S(=O)(=O)C5=CC=CC=C5F	AYZWBNSPUGXEJF-PBWSGDRGSA-N				lincs	LSM-37378;	;formula	C28H31FN2O3S
chebi:82191				Profluralin		ITVQAKZNYJEWKS-UHFFFAOYSA-N	InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3	CCCN(CC1CC1)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O	C14H16F3N3O4	347.28970				cas	26399-36-0;	;kegg	C19065;	;formula	C14H16F3N3O4
chebi:38388				9,11,14-octadecatrienoic acid		octadeca-9,11,14-trienoic acid	9,11,14-octadecatrienoic acids	9,11,14-octadecatrienoic acid	[H]C(CCC)=CCC=C([H])C=C([H])CCCCCCCC(O)=O	STPHBDZEVRWTQO-UHFFFAOYSA-N	278.42960	C18:3, n-4,7,9	octadeca-9,11,14-trienoic acids	Octadeca-9,11,14-triensaeure	9,11,14-Octadecatriensaeure	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-10H,2-3,6,11-17H2,1H3,(H,19,20)	C18H30O2		chebi:25633		formula	C18H30O2
chebi:34674				dextran sulfate		Dextran sulphate	Dextran sulfate	Polydextran sulfate	Dextran sulfuric acid ester	(C12H20O29S6)n	Dextran sulfuric acid	Dextran polysulfate	Dextran sulfate 500		chebi:37944		beilstein	8187464;	;cas	9042-14-2;	;kegg	C13723;	;pmid	8713797;	;formula	(C12H20O29S6)n
chebi:94194				2,4-bis(1-pyrrolidinyl)quinazoline		C16H20N4	C1CCN(C1)C2=NC(=NC3=CC=CC=C32)N4CCCC4	InChI=1S/C16H20N4/c1-2-8-14-13(7-1)15(19-9-3-4-10-19)18-16(17-14)20-11-5-6-12-20/h1-2,7-8H,3-6,9-12H2	VGDXTDLSFZUVNN-UHFFFAOYSA-N	268.357				lincs	LSM-4814;	;formula	C16H20N4
chebi:125612				2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-amine		C1CCC2=C(C1)C(=C3CCCC3=N2)N	188.269	YLUSMKAJIQOXPV-UHFFFAOYSA-N	InChI=1S/C12H16N2/c13-12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12/h1-7H2,(H2,13,14)	C12H16N2				lincs	LSM-37163;	;formula	C12H16N2
chebi:90115				Guinee green B(1-)		C37H35N2O6S2	SRRJCDUOSQWHGS-UHFFFAOYSA-M	667.817	C/1(=C(/C2=CC=C(C=C2)N(CC)CC3=CC(=CC=C3)S([O-])(=O)=O)\\C4=CC=CC=C4)\\C=C/C(=[N+](\\CC5=CC(=CC=C5)S([O-])(=O)=O)/CC)/C=C1	3-[(ethyl{4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}azaniumyl)methyl]benzene-1-sulfonate	InChI=1S/C37H36N2O6S2/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45)/p-1		chebi:33554		formula	C37H35N2O6S2
chebi:30954				pyridazine		orthodiazine	1,2-diazine	Pyridazin	80.08804	PBMFSQRYOILNGV-UHFFFAOYSA-N	pyridazine	InChI=1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H	1,2-Diazin	o-diazine	C4H4N2	c1ccnnc1		chebi:38627		cas	289-80-5;	;beilstein	103906;	;gmelin	49310;	;formula	C4H4N2
chebi:1283				(E,E)-2-methyl-6-oxohepta-2,4-dienal		C8H10O2	(2E,4E)-2-methyl-6-oxohepta-2,4-dienal	2-Methyl-6-oxohepta-2,4-dienal	CC(=O)\\C=C\\C=C(/C)C=O	138.16380	FDZCRHSDRBSPBW-HJIKTHEYSA-N	InChI=1S/C8H10O2/c1-7(6-9)4-3-5-8(2)10/h3-6H,1-2H3/b5-3+,7-4+		chebi:51867	chebi:51921	chebi:51689		beilstein	4953271;	;kegg	C11480;	;reaxys	4953271;	;formula	C8H10O2
chebi:8496				Propoxycaine		Propoxycaine	InChI=1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3	C16H26N2O3	CAJIGINSTLKQMM-UHFFFAOYSA-N	CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC	294.390		chebi:36054		cas	86-43-1;	;lincs	LSM-2397;	;kegg	C07895;	;formula	C16H26N2O3
chebi:75032				1-palmitoyl-2-arachidonoyl-sn-glycero3-phosphoserine(1-)		CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	DKLQKRSJZISZKW-KNFJROLASA-M	C42H73NO10P	783.00350	(2S,8R,14Z,17Z,20Z,23Z)-2-azaniumyl-5-oxido-10-oxo-8-[(hexadecanoyloxy)methyl]-4,6,9-trioxa-5-phosphanonacosa-14,17,20,23-tetraen-1-oate 5-oxide	InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,38-39H,3-10,12,14-16,19,21,23-25,27,29-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b13-11-,18-17-,22-20-,28-26-/t38-,39+/m1/s1	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphoserine(1-)	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-L-serine	1-C16:0-2-C20:4(omega-6)-phosphatidylserine(1-)		chebi:72068		formula	C42H73NO10P
chebi:74551				1-oleoyl-2-palmitoyl-sn-glycero-3-phosphate(2-)		(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(palmitoyloxy)propyl phosphate	C37H69O8P	ZSXHMDPHNCOWSV-QEJMHMKOSA-L	1-(9Z)-octadecenoyl-2-hexadecanoyl-sn-glycero-3-phosphate(2-)	672.91270	1-(9Z)-octadecenoyl-2-hexadecanoyl-sn-glycero-3-phosphate	InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/p-2/b18-17-/t35-/m1/s1	1-C18:1(omega-9)-2-C16:0-phosphatidate	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\\C=C/CCCCCCCC)COP([O-])([O-])=O		chebi:64862		formula	C37H69O8P
chebi:76145				(2R,3S)-cis-epsilon-viniferin		InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1-/t27-,28-/m0/s1	C28H22O6	454.47070	Oc1ccc(cc1)\\C=C/c1cc(O)cc2O[C@H]([C@H](c12)c1cc(O)cc(O)c1)c1ccc(O)cc1	FQWLMRXWKZGLFI-KLWFCIHOSA-N	5-{(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol				reaxys	22162631;	;formula	C28H22O6
chebi:31323				Bupranolol hydrochloride		C14H22ClNO2.HCl	Bupranolol hydrochloride				cas	15148-80-8;	;kegg	D01454;	;formula	C14H22ClNO2.HCl
chebi:116428				2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid methyl ester		215.248	InChI=1S/C13H13NO2/c1-9-12(13(15)16-2)11(8-14-9)10-6-4-3-5-7-10/h3-8,14H,1-2H3	OCIWPTHNKMNUIK-UHFFFAOYSA-N	CC1=C(C(=CN1)C2=CC=CC=C2)C(=O)OC	C13H13NO2				lincs	LSM-27882;	;formula	C13H13NO2
chebi:105544				2-[4-chloro-2-[3-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid methyl ester		InChI=1S/C24H21ClN2O5/c1-30-17-10-8-16(9-11-17)27-23(26-20-6-4-3-5-18(20)24(27)29)19-13-15(25)7-12-21(19)32-14-22(28)31-2/h3-13,23,26H,14H2,1-2H3	C24H21ClN2O5	LVQVEKLXWORDSL-UHFFFAOYSA-N	452.888	COC1=CC=C(C=C1)N2C(NC3=CC=CC=C3C2=O)C4=C(C=CC(=C4)Cl)OCC(=O)OC		chebi:25384		lincs	LSM-16907;	;formula	C24H21ClN2O5
chebi:133470				beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-R		382.341	[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)C)O*	beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-R	C14H24NO11R		chebi:28257		metacyc	beta-Gal-13-alpha-GalNac-R;	;formula	C14H24NO11R
chebi:106627				2-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(5-phenyl-3-isoxazolyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		PRNRGPRWJXZYIE-UMQWNRPGSA-N	C30H38N4O6	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=NOC(=C3)C4=CC=CC=C4	550.647	InChI=1S/C30H38N4O6/c1-20-15-34(16-24-14-27(40-32-24)22-9-7-6-8-10-22)21(2)18-39-26-12-11-23(31-29(35)19-37-4)13-25(26)30(36)33(3)17-28(20)38-5/h6-14,20-21,28H,15-19H2,1-5H3,(H,31,35)/t20-,21-,28-/m1/s1		chebi:24995		lincs	LSM-17985;	;formula	C30H38N4O6
chebi:121365				N-[4-[[anilino(sulfanylidene)methyl]amino]-2,5-diethoxyphenyl]-4-methoxybenzamide		CCOC1=CC(=C(C=C1NC(=O)C2=CC=C(C=C2)OC)OCC)NC(=S)NC3=CC=CC=C3	AEGHTOQCTCAWMW-UHFFFAOYSA-N	C25H27N3O4S	465.567	InChI=1S/C25H27N3O4S/c1-4-31-22-16-21(28-25(33)26-18-9-7-6-8-10-18)23(32-5-2)15-20(22)27-24(29)17-11-13-19(30-3)14-12-17/h6-16H,4-5H2,1-3H3,(H,27,29)(H2,26,28,33)		chebi:22702		lincs	LSM-32808;	;formula	C25H27N3O4S
chebi:110405				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC=CC=C4F	YAXGDUBZOVIXTE-KHNCNGADSA-N	464.509	C22H25FN2O6S	InChI=1S/C22H25FN2O6S/c1-32(28,29)25-14-6-7-19-16(8-14)17-9-15(30-20(12-26)22(17)31-19)10-21(27)24-11-13-4-2-3-5-18(13)23/h2-8,15,17,20,22,25-26H,9-12H2,1H3,(H,24,27)/t15-,17-,20+,22+/m1/s1		chebi:35358		lincs	LSM-21853;	;formula	C22H25FN2O6S
chebi:126712				1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		561.630	C30H35N5O6	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CN(C)CC5=CC=NC=C5)[C@H](C)CO	RPGIBJKWWMWOCH-TWUWCHPWSA-N	InChI=1S/C30H35N5O6/c1-19-14-35(20(2)17-36)29(37)24-12-22(32-30(38)33-23-5-7-26-27(13-23)40-18-39-26)4-6-25(24)41-28(19)16-34(3)15-21-8-10-31-11-9-21/h4-13,19-20,28,36H,14-18H2,1-3H3,(H2,32,33,38)/t19-,20+,28+/m0/s1				lincs	LSM-38275;	;formula	C30H35N5O6
chebi:120906				1-[1-(3-fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-2-[(1-methyl-5-tetrazolyl)thio]ethanone		CC1=CC(=C(N1C2=CC(=CC=C2)F)C)C(=O)CSC3=NN=NN3C	345.396	InChI=1S/C16H16FN5OS/c1-10-7-14(15(23)9-24-16-18-19-20-21(16)3)11(2)22(10)13-6-4-5-12(17)8-13/h4-8H,9H2,1-3H3	C16H16FN5OS	WMPQHBDLTZKKCZ-UHFFFAOYSA-N				lincs	LSM-32349;	;formula	C16H16FN5OS
chebi:46861				cinchomeronate(2-)		C7H3NO4	[O-]C(=O)c1ccncc1C([O-])=O	165.10306	MUYSADWCWFFZKR-UHFFFAOYSA-L	pyridine-3,4-dicarboxylate	cinchomeronate	InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2		chebi:36173		gmelin	1343263;	;formula	C7H3NO4
chebi:114777				2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)thio]-N-(2-methoxy-3-dibenzofuranyl)acetamide		CCN1C(=NN=C1SCC(=O)NC2=C(C=C3C4=CC=CC=C4OC3=C2)OC)C5=CC=CS5	GHGULWMGPZJWNQ-UHFFFAOYSA-N	C23H20N4O3S2	InChI=1S/C23H20N4O3S2/c1-3-27-22(20-9-6-10-31-20)25-26-23(27)32-13-21(28)24-16-12-18-15(11-19(16)29-2)14-7-4-5-8-17(14)30-18/h4-12H,3,13H2,1-2H3,(H,24,28)	464.563				lincs	LSM-26240;	;formula	C23H20N4O3S2
chebi:124292				(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		InChI=1S/C26H35Cl2N3O3/c1-17-13-31(18(2)16-32)26(33)12-20-11-21(29(3)4)7-9-24(20)34-25(17)15-30(5)14-19-6-8-22(27)23(28)10-19/h6-11,17-18,25,32H,12-16H2,1-5H3/t17-,18+,25+/m0/s1	C26H35Cl2N3O3	HRJWZMGFKMCORO-YYULODDRSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	508.481		chebi:23697		lincs	LSM-35734;	;formula	C26H35Cl2N3O3
chebi:39271				1,4-diphenoxybenzene		InChI=1S/C18H14O2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14H	p-phenoxyphenoxybenzene	1,1'-[1,4-phenylenebis(oxy)]dibenzene	4-phenoxydiphenyl oxide	262.30256	p-diphenoxybenzene	hydroquinone diphenyl ether	1,4-diphenoxybenzene	UVGPELGZPWDPFP-UHFFFAOYSA-N	O(c1ccccc1)c1ccc(Oc2ccccc2)cc1	C18H14O2		chebi:39272		beilstein	2215945;	;cas	3061-36-7;	;gmelin	915882;	;formula	C18H14O2
chebi:132140				methane clathrate		gas hydrate	fire ice	InChI=1S/4CH4.23H2O/h4*1H4;23*1H2	hydromethane	methane hydrate	C4H62O23	natural gas hydrate	NMJORVOYSJLJGU-UHFFFAOYSA-N	4(CH4).23(H2O)	C([H])([H])([H])[H].C([H])([H])([H])[H].C([H])([H])([H])[H].C([H])([H])([H])[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H]	methane ice	478.522				wikipedia	Methane_clathrate;	;pmid	26907550	27009239	26869357	26996773;	;formula	4(CH4).23(H2O)	C4H62O23
chebi:121266				1-(2-fluoro-5-nitrophenyl)-3-phenylurea		C13H10FN3O3	C1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])F	275.236	InChI=1S/C13H10FN3O3/c14-11-7-6-10(17(19)20)8-12(11)16-13(18)15-9-4-2-1-3-5-9/h1-8H,(H2,15,16,18)	VCRWTSUAWNVEPD-UHFFFAOYSA-N				lincs	LSM-32709;	;formula	C13H10FN3O3
chebi:88666				2-Acetyl-3,5,5,6,8,8-hexamethyl-5,6,7,8- tetrahydronaphthalene		CC1=CC2=C(C=C1C(C)=O)C(C)(C)CC(C)C2(C)C	1-(3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one	258.399	DNRJTBAOUJJKDY-UHFFFAOYSA-N	C18H26O	InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3				hmdb	HMDB61860;	;pmid	24421258	21298260;	;formula	C18H26O
chebi:31690				imatinib methanesulfonate		InChI=1S/C29H31N7O.CH4O3S/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-5(2,3)4/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1H3,(H,2,3,4)	Glivec	589.70968	YLMAHDNUQAMNNX-UHFFFAOYSA-N	C29H31N7O.CH4O3S	Gleevec	imatinib monomesylate	4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide methanesulfonate	imatinib mesylate	imatinib methansulfonate	imatinib mesilate	CS(O)(=O)=O.CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1	C30H35N7O4S				beilstein	10229624;	;kegg	D01441;	;hmdb	HMDB14757;	;formula	C29H31N7O.CH4O3S	C30H35N7O4S;	;patent	WO2011161689	RU2365587	WO2004106326	WO9903854;	;cas	220127-57-1;	;drugbank	DB00619;	;pmid	19542718	16570351	23462796	12669406	12975485	15059881	15161340	21333826	19508953	21084823	15727903	19258052	16835496	16805961	12616857	19568828	14760091	18422477	15601563	15206509	19073506	17212133	15250677	12047970;	;reaxys	10229624
chebi:93595				(3S)-3-(4-chlorophenyl)-4-oxo-3-propan-2-yldiazetidine-1,2-dicarboxylic acid dimethyl ester		CC(C)[C@@]1(C(=O)N(N1C(=O)OC)C(=O)OC)C2=CC=C(C=C2)Cl	340.759	InChI=1S/C15H17ClN2O5/c1-9(2)15(10-5-7-11(16)8-6-10)12(19)17(13(20)22-3)18(15)14(21)23-4/h5-9H,1-4H3/t15-/m0/s1	C15H17ClN2O5	UOTOWPKHODSOBQ-HNNXBMFYSA-N				lincs	LSM-4049;	;formula	C15H17ClN2O5
chebi:77163				1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)		1-octadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phospho-1D-myo-inositol	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	1-octadecanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)	C45H84O13P	YOBFISPJJWPPTK-BAAZTTAESA-M	1-stearoyl-2-oleoyl-phosphatidylinositol(1-)	(2R)-3-(octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	864.11500	PI 18:0/18:1(omega-9)(1-)	18:0/18:1(omega-9) PtdIns(1-)	InChI=1S/C45H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37,40-45,48-52H,3-17,19,21-36H2,1-2H3,(H,53,54)/p-1/b20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1		chebi:65055		metacyc	CPD-8324;	;formula	C45H84O13P
chebi:126026				N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-(4-phenylphenyl)-2-azetidinyl]methyl]-N-propan-2-ylacetamide		CC(C)N(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CC=CC=C3)C(=O)C	C22H28N2O2	HKQKKWWMRZRAPL-FKBYEOEOSA-N	352.471	InChI=1S/C22H28N2O2/c1-15(2)24(16(3)26)13-20-22(21(14-25)23-20)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,15,20-23,25H,13-14H2,1-3H3/t20-,21-,22-/m0/s1				lincs	LSM-37593;	;formula	C22H28N2O2
chebi:131218				N-[(2R,3S,6R)-6-[2-(4-cyclohexyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-methoxybenzenesulfonamide		COC1=CC=CC=C1S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCN3C=C(N=N3)C4CCCCC4	478.607	InChI=1S/C23H34N4O5S/c1-31-21-9-5-6-10-23(21)33(29,30)25-19-12-11-18(32-22(19)16-28)13-14-27-15-20(24-26-27)17-7-3-2-4-8-17/h5-6,9-10,15,17-19,22,25,28H,2-4,7-8,11-14,16H2,1H3/t18-,19+,22+/m1/s1	HBWIVVUPODMQBV-DXIQSLLYSA-N	C23H34N4O5S				lincs	LSM-13490;	;formula	C23H34N4O5S
chebi:18319		chebi:18965	chebi:78110	chebi:11028	chebi:572		SAICAR		SAICA riboside	C13H19N4O12P	SAICAR	succinylaminoimidazolecarboxamide ribose-5'-phosphate	NAQGHJTUZRHGAC-ZZZDFHIKSA-N	InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1	5'-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole	Succino-AICAR	(S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate	N-{[5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-4-yl]carbonyl}-L-aspartic acid	1-(5'-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole	454.28330	(2S)-2-[5-amino-1-(5-O-phosphono-beta-D-ribosyl)imidazole-4-carboxamido]succinic acid	succinyl-5-aminoimidazole-4-carboxamide-1-ribose-5-phosphate	1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole	Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC(O)=O)C(O)=O	(2S)-2-[5-amino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamido]succinic acid		chebi:37290		wikipedia	Phosphoribosylaminoimidazolesuccinocarboxamide;	;kegg	C04823;	;hmdb	HMDB00797;	;formula	C13H19N4O12P;	;cas	3031-95-6;	;metacyc	P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE;	;pmid	23086999
chebi:2290				7alpha-hydroxy-5beta-cholestan-3-one		5beta-cholestan-7alpha-ol-3-one	7alpha-Hydroxy-5beta-cholestan-3-one	HWOOALPDOJHOPO-YREUSXKVSA-N	[H][C@]12C[C@@H](O)[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2	402.65294	InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-19,21-25,29H,6-16H2,1-5H3/t18-,19+,21-,22+,23+,24-,25+,26+,27-/m1/s1	C27H46O2	7alpha-hydroxy-5beta-cholestan-3-one	5beta-Cholestan-7alpha-ol-3-one		chebi:47788		kegg	C05451;	;hmdb	HMDB06892;	;formula	C27H46O2;	;lipid_maps_instance	LMST04030112;	;beilstein	2300476	3159830;	;metacyc	CPD-10548;	;reaxys	3159830
chebi:60382				alpha-D-Kdo-(2->8)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->4)-alpha-D-Kdo		3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)]-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	C32H50O29	InChI=1S/C32H50O29/c33-5-11(38)21-17(42)9(36)1-30(59-21,26(48)49)55-8-14(41)24-20(45)16(57-31(27(50)51)2-10(37)18(43)22(60-31)12(39)6-34)4-32(61-24,28(52)53)56-15-3-29(54,25(46)47)58-23(19(15)44)13(40)7-35/h9-24,33-45,54H,1-8H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,29-,30-,31-,32-/m1/s1	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@@](C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)(O[C@@H]1C[C@@](O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)CO	NICOKFYERIUMFB-AGBXRWQGSA-N	898.72200	Kdo(2->8)[Kdo(2->4)]Kdo(2->4)Kdo				pmid	20000757;	;formula	C32H50O29
chebi:118494				1-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea		DEUGGSUTAOAWFI-BZSNNMDCSA-N	C20H27N3O6	405.446	COC1=CC=CC(=C1)NC(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)N3CCOCC3	InChI=1S/C20H27N3O6/c1-27-15-4-2-3-14(11-15)21-20(26)22-17-6-5-16(29-18(17)13-24)12-19(25)23-7-9-28-10-8-23/h2-6,11,16-18,24H,7-10,12-13H2,1H3,(H2,21,22,26)/t16-,17-,18-/m0/s1				lincs	LSM-29943;	;formula	C20H27N3O6
chebi:53765				(3S)-methylthiofentanyl		C21H28N2OS	SRARDYUHGVMEQI-DIMJTDRSSA-N	CCC(=O)N(C1CCN(CCc2cccs2)C[C@@H]1C)c1ccccc1	N-{(3S)-3-methyl-1-[2-(2-thienyl)ethyl]piperidin-4-yl}-N-phenylpropanamide	356.52500	InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3/t17-,20?/m0/s1		chebi:53763		drugbank	DB01439;	;formula	C21H28N2OS
chebi:46372				ubiquinone-2		(E)-2-(3,7-dimethyl-2,6-octadienyl)-5,6-dimethoxy-3-methyl-p-benzoquinone	SQQWBSBBCSFQGC-JLHYYAGUSA-N	InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+	C19H26O4	2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione	COC1=C(OC)C(=O)C(C\\C=C(/C)CCC=C(C)C)=C(C)C1=O	ubiquinone 10	UBIQUINONE-2	318.40734	2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone		chebi:16389		beilstein	2059805;	;pdbechem	UQ2;	;formula	C19H26O4;	;cas	606-06-4;	;drugbank	DB08690;	;pmid	13744475	15905035
chebi:7714				Obamegine		C36H38N2O6	594.698	COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(O)c(Oc1cc23)c67)ccc5O)cc4	(+)-Obamegine	InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m0/s1	XGEAUXVPBXUBKN-WUFINQPMSA-N	Obamegine				cas	479-37-8;	;kegg	C06513;	;knapsack	C00025981;	;formula	C36H38N2O6
chebi:42565				N-[6-(acetylamino)hexyl]-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxamide		InChI=1S/C29H28N2O7/c1-17(32)30-12-4-2-3-5-13-31-27(35)18-6-9-21-24(14-18)29(38-28(21)36)22-10-7-19(33)15-25(22)37-26-16-20(34)8-11-23(26)29/h6-11,14-16,33-34H,2-5,12-13H2,1H3,(H,30,32)(H,31,35)	[H]Oc1c([H])c([H])c2c(Oc3c([H])c(O[H])c([H])c([H])c3C22OC(=O)c3c([H])c([H])c(c([H])c23)C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H])c1[H]	NYDPRVGMTFCAQC-UHFFFAOYSA-N	N-[6-(ACETYLAMINO)HEXYL]-3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-6-CARBOXAMIDE	N-[6-(acetylamino)hexyl]-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxamide	C29H28N2O7	516.54190		chebi:29347		pdbechem	FLQ;	;formula	C29H28N2O7
chebi:76504				(2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA(4-)		(2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA	1212.22500	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-2,14,17,20,23,26,29-heptaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-coenzyme A(4-)	C53H80N7O17P3S	KAFBLEUUSSNJSY-QLMIOEOTSA-J	InChI=1S/C53H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,32-33,40-42,46-48,52,63-64H,4,7,10,13,16,19,22-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,33-32+/t42-,46-,47-,48+,52-/m1/s1	2trans,14cis,17cis,20cis,23cis,26cis,29cis-dotriacontaheptaenoyl-CoA(4-)		chebi:58856		formula	C53H80N7O17P3S
chebi:76702				5'-GsCsGsTsAsCsGsAsCsAsTsGsGsAsCsCsTsCsGsGsC-3'		phosphorothioate-linked 5'-GCG TAC GAC ATG GAC CTC GGC-3'	Cc1cn([C@H]2C[C@H](OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(S)=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)[C@@H](COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O	[All-PS]-d(GCGTACGACATGGACCTCGGC)	[PS]-5'-GCGTACGACATGGACCTCGGC-3'	C203H257N82O105P21S21	FVYOTBSSVWPIJC-WSDFBDMOSA-N	InChI=1S/C203H257N82O105P21S21/c1-78-39-272(201(304)262-177(78)287)137-26-89(378-400(317,421)332-46-106-86(23-134(353-106)269-15-8-127(208)245-198(269)301)376-398(315,419)345-59-119-99(36-148(366-119)283-75-238-159-174(283)252-191(219)259-184(159)294)389-410(327,431)347-61-121-96(33-145(368-121)280-72-235-156-171(280)249-188(216)256-181(156)291)385-393(310,414)329-43-103-82(370-391(307,308)412)19-130(350-103)265-11-4-123(204)241-194(265)297)110(357-137)50-336-395(312,416)373-85-22-133(268-14-7-126(207)244-197(268)300)352-105(85)45-331-394(311,415)372-84-21-132(267-13-6-125(206)243-196(267)299)354-107(84)47-333-404(321,425)382-93-30-141(276-68-231-152-163(212)223-64-227-167(152)276)363-116(93)56-342-409(326,430)388-101-38-150(285-77-240-161-176(285)254-193(221)261-186(161)296)369-122(101)62-348-411(328,432)390-100-37-149(284-76-239-160-175(284)253-192(220)260-185(160)295)367-120(100)60-346-402(319,423)380-91-28-139(274-41-80(3)179(289)264-203(274)306)358-111(91)51-337-406(323,427)384-95-32-143(278-70-233-154-165(214)225-66-229-169(154)278)360-113(95)53-339-396(313,417)375-87-24-135(270-16-9-128(209)246-199(270)302)355-108(87)48-334-405(322,426)383-94-31-142(277-69-232-153-164(213)224-65-228-168(153)277)362-115(94)55-341-408(325,429)387-98-35-147(282-74-237-158-173(282)251-190(218)258-183(158)293)365-118(98)58-344-399(316,420)377-88-25-136(271-17-10-129(210)247-200(271)303)356-109(88)49-335-403(320,424)381-92-29-140(275-67-230-151-162(211)222-63-226-166(151)275)361-114(92)54-340-401(318,422)379-90-27-138(273-40-79(2)178(288)263-202(273)305)359-112(90)52-338-407(324,428)386-97-34-146(281-73-236-157-172(281)250-189(217)257-182(157)292)364-117(97)57-343-397(314,418)374-83-20-131(266-12-5-124(205)242-195(266)298)351-104(83)44-330-392(309,413)371-81-18-144(349-102(81)42-286)279-71-234-155-170(279)248-187(215)255-180(155)290/h4-17,39-41,63-77,81-122,130-150,286H,18-38,42-62H2,1-3H3,(H,309,413)(H,310,414)(H,311,415)(H,312,416)(H,313,417)(H,314,418)(H,315,419)(H,316,420)(H,317,421)(H,318,422)(H,319,423)(H,320,424)(H,321,425)(H,322,426)(H,323,427)(H,324,428)(H,325,429)(H,326,430)(H,327,431)(H,328,432)(H2,204,241,297)(H2,205,242,298)(H2,206,243,299)(H2,207,244,300)(H2,208,245,301)(H2,209,246,302)(H2,210,247,303)(H2,211,222,226)(H2,212,223,227)(H2,213,224,228)(H2,214,225,229)(H,262,287,304)(H,263,288,305)(H,264,289,306)(H2,307,308,412)(H3,215,248,255,290)(H3,216,249,256,291)(H3,217,250,257,292)(H3,218,251,258,293)(H3,219,252,259,294)(H3,220,253,260,295)(H3,221,254,261,296)/t81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,392?,393?,394?,395?,396?,397?,398?,399?,400?,401?,402?,403?,404?,405?,406?,407?,408?,409?,410?,411?/m0/s1	d[GPSCPSGPSTPSAPSCPSGPSAPSCPSAPSTPSGPSGPSAPSCPSCPSTPSCPSPSGPSGPSC]	phosphorothioate-linked 5'-GCGTACGACATGGACCTCGGC-3'	6849.51300				pmid	10199390;	;formula	C203H257N82O105P21S21
chebi:83348				chlorophyllide a(2-)		chlorophyllide a	CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C-](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2	C35H32MgN4O5	IZOAGQOHKWGYKF-PVMVIUQGSA-K	612.95800	InChI=1S/C35H35N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,17,21H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q-1;+2/p-3/t17-,21-;/m0./s1		chebi:35757		formula	C35H32MgN4O5
chebi:41218		chebi:6766	chebi:41215		mercaptoethanol		Mercaptoethanol	beta-mercaptoethanol	BETA-MERCAPTOETHANOL	OCCS	DGVVWUTYPXICAM-UHFFFAOYSA-N	2-Mercaptoethanol	C2H6OS	2-sulfanylethanol	78.13444	InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2	Thioglycol		chebi:47908	chebi:15734		beilstein	773648;	;pdbechem	BME;	;kegg	C00928;	;formula	78.13444	C2H6OS;	;gmelin	1368;	;cas	60-24-2;	;drugbank	DB03345
chebi:32356				2,3-dihydroxy-trans-cinnamic acid		OC(=O)\\C=C\\c1cccc(O)c1O	InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/b5-4+	SIUKXCMDYPYCLH-SNAWJCMRSA-N	(2E)-3-(2,3-dihydroxyphenyl)prop-2-enoic acid	C9H8O4	trans-2,3-Dihydroxycinnamate	180.15742	(2E)-3-(2,3-dihydroxyphenyl)acrylic acid		chebi:48681		beilstein	2097344;	;kegg	C12623;	;formula	C9H8O4
chebi:64999				3,3'-bipyridine-2,2',5,5',6,6'-hexol		NBIHFUSWKJIAKM-UHFFFAOYSA-N	252.18030	3,3'-bipyridine-2,2',5,5',6,6'-hexol	C10H8N2O6	InChI=1S/C10H8N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H2,11,15,17)(H2,12,16,18)	nicotine blue leuco form	Oc1cc(c(O)nc1O)-c1cc(O)c(O)nc1O				metacyc	CPD-14082;	;reaxys	270111;	;formula	C10H8N2O6;	;pmid	17293530
chebi:73274				canagliflozin		[C@@H]1([C@@H]([C@H]([C@@](O[C@@H]1CO)(C2=CC=C(C(=C2)CC=3SC(=CC3)C4=CC=C(C=C4)F)C)[H])O)O)O	InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1	XTNGUQKDFGDXSJ-ZXGKGEBGSA-N	(1S)-1,5-anhydro-1-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl}-4-methylphenyl)-D-glucitol	1-(Glucopyranosyl)-4-methyl-3-(5-(4-fluorophenyl)-2-thienylmethyl)benzene	444.518	C24H25FO5S				wikipedia	Canagliflozin;	;formula	C24H25FO5S;	;cas	842133-18-0;	;patent	US2012289694	WO2009035969	US2008146515	US2010099883	WO2011142478;	;pmid	22548646	23279307	23585665	22226086	23590413	22621689	22492586	21457428	23564919	23464594	23412078	22355316	23370138	23087012	20690635	22385274	23563279	22632452;	;reaxys	18362681
chebi:125093				(1R,5S)-N-(4-methoxyphenyl)-7-(4-pyridin-4-ylphenyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxamide		C24H24N4O2	InChI=1S/C24H24N4O2/c1-30-20-8-6-19(7-9-20)26-24(29)28-14-21-23(22(15-28)27-21)18-4-2-16(3-5-18)17-10-12-25-13-11-17/h2-13,21-23,27H,14-15H2,1H3,(H,26,29)/t21-,22+,23?	400.474	COQDKCRLRIUNRV-AIZNXBIQSA-N	COC1=CC=C(C=C1)NC(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=NC=C5				lincs	LSM-36555;	;formula	C24H24N4O2
chebi:80351				(1E,4S,5E,7R)-Germacra-1(10),5-dien-11-ol		InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,11,13-14,16H,5,7-8,10H2,1-4H3/b11-9+,12-6-/t13-,14+/m0/s1	C[C@H]1CCC=C(C)CC[C@H](\\C=C\\1)C(C)(C)O	C15H26O	222.36630	ZVZPKUXZGROCDB-BRNABIDRSA-N	Germacradienol				kegg	C16143;	;formula	C15H26O
chebi:92679				2-(2-fluorophenyl)-1,2-benzothiazol-3-one		C1=CC=C2C(=C1)C(=O)N(S2)C3=CC=CC=C3F	IFVNDQLFGOHRTK-UHFFFAOYSA-N	245.274	C13H8FNOS	InChI=1S/C13H8FNOS/c14-10-6-2-3-7-11(10)15-13(16)9-5-1-4-8-12(9)17-15/h1-8H				lincs	LSM-2855;	;formula	C13H8FNOS
chebi:132483				triptonoterpene methyl ether		330.462	O=C1C([C@]2([C@](CC1)(C=3C(CC2)=C(OC)C(=CC3O)C(C)C)C)[H])(C)C	11-hydroxy-14-methoxyabieta-8,11,13-trien-3-one	SPNKZMRXBVCONG-KKSFZXQISA-N	C21H30O3	InChI=1S/C21H30O3/c1-12(2)14-11-15(22)18-13(19(14)24-6)7-8-16-20(3,4)17(23)9-10-21(16,18)5/h11-12,16,22H,7-10H2,1-6H3/t16-,21-/m0/s1	11-hydroxy-14-methoxyabieta-8(14),9(11),12-trien-3-one		chebi:35618	chebi:3992		reaxys	7386633;	;formula	C21H30O3;	;pmid	18554602	22256754
chebi:102759				LSM-14105		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CS4)[C@@H](C)CO	C27H32N2O5S2	InChI=1S/C27H32N2O5S2/c1-19-15-29(20(2)17-30)27(31)24-12-7-6-11-23(24)22-10-5-4-9-21(22)18-34-25(19)16-28(3)36(32,33)26-13-8-14-35-26/h4-14,19-20,25,30H,15-18H2,1-3H3/t19-,20+,25-/m1/s1	YEGLVGBFCXLPBD-OHUGHZGNSA-N	528.687				lincs	LSM-14105;	;formula	C27H32N2O5S2
chebi:36374				veratraman		veratraman	C27H43N	InChI=1S/C27H43N/c1-17-8-13-26(28-16-17)19(3)21-11-12-22-23-10-9-20-7-5-6-14-27(20,4)25(23)15-24(22)18(21)2/h9,17,19,21-23,25-26,28H,5-8,10-16H2,1-4H3/t17-,19-,21+,22-,23-,25-,26+,27-/m0/s1	[H][C@@]1(CC[C@H](C)CN1)[C@@H](C)[C@]1([H])CC[C@]2([H])C(C[C@@]3([H])[C@@]2([H])CC=C2CCCC[C@]32C)=C1C	INQCTYQIXKBOAE-HVZOBAMXSA-N	381.63706				formula	C27H43N
chebi:7676				O-butanoylcarnitine		231.28870	Butyrylcarnitine	3-(butanoyloxy)-4-(trimethylazaniumyl)butanoate	O-butyrylcarnitine	InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3	QWYFHHGCZUCMBN-UHFFFAOYSA-N	C11H21NO4	CCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C		chebi:50477	chebi:86490		kegg	C02862;	;reaxys	1879339;	;formula	C11H21NO4;	;pmid	22770225
chebi:80987				Glucolesquerellin		CSCCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O	ZAKICGFSIJSCSF-LPUQOGTASA-N	C14H27NO9S3	6-Methylthiohexyl glucosinolate	InChI=1S/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/t9-,11-,12+,13-,14+/m1/s1	449.56000		chebi:24279		kegg	C17250;	;formula	C14H27NO9S3
chebi:91144				1-octadecylglycero-3-phosphocholine		509.701	C26H56NO6P	InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3	lyso-PC (O-18:0/0:0)	2-hydroxy-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	O(CC(COP(OCC[N+](C)(C)C)(=O)[O-])O)CCCCCCCCCCCCCCCCCC	XKBJVQHMEXMFDZ-UHFFFAOYSA-N	lyso-PAF C-18		chebi:78193		cas	72490-82-5;	;pmid	25502724;	;formula	C26H56NO6P;	;reaxys	4721672
chebi:69563				lobophytumin E		InChI=1S/C20H30O/c1-12(2)10-15(21)11-14(4)16-8-9-20(5)17-7-6-13(3)18(17)19(16)20/h10,14,16-19H,3,6-9,11H2,1-2,4-5H3/t14?,16-,17-,18+,19-,20+/m1/s1	286.45160	C20H30O	QCUYCSJANBKKLA-CIQMHLMDSA-N	CC(CC(=O)C=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CCC(=C)[C@@H]3[C@@H]12	2-methyl-6-[(1R,3aS,3bR,6aS,6bR)-3a-methyl-6-methylidenedecahydrocyclobuta[1,2-a:3,4-a']dicyclopenten-1-yl]hept-2-en-4-one		chebi:51689		pmid	21954851;	;formula	C20H30O;	;reaxys	21975509
chebi:81376				Isodehydrocostus lactone		CC1=CC[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C	230.30220	HOKNRQOXIXGZDY-XUXIUFHCSA-N	InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5,11-14H,1,3-4,6-7H2,2H3/t11-,12-,13-,14-/m0/s1	C15H18O2		chebi:37667		kegg	C17913;	;formula	C15H18O2
chebi:7203				N-acetylhexosamine		221.208	N-Acetylhexosamine	InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)	C8H15NO6	CC(=O)NC1C(O)OC(CO)C(O)C1O	OVRNDRQMDRJTHS-UHFFFAOYSA-N				kegg	C02711;	;formula	C8H15NO6
chebi:125339				N-(2-methyl-1-benzimidazolyl)-1-(5-nitro-2-thiophenyl)methanimine		InChI=1S/C13H10N4O2S/c1-9-15-11-4-2-3-5-12(11)16(9)14-8-10-6-7-13(20-10)17(18)19/h2-8H,1H3	CC1=NC2=CC=CC=C2N1N=CC3=CC=C(S3)[N+](=O)[O-]	C13H10N4O2S	RBCPBVNYTIFDIR-UHFFFAOYSA-N	286.311				lincs	LSM-36811;	;formula	C13H10N4O2S
chebi:123354				3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one		C10H11N3OS	CN1C(=O)C2=C(N=N1)SC3=C2CCCC3	InChI=1S/C10H11N3OS/c1-13-10(14)8-6-4-2-3-5-7(6)15-9(8)11-12-13/h2-5H2,1H3	JRNMITOICVFZHK-UHFFFAOYSA-N	221.280				lincs	LSM-34797;	;formula	C10H11N3OS
chebi:80876				Nigakilactone L		InChI=1S/C22H30O7/c1-10-6-12(26-5)18(24)20(2)11(10)7-14-21(3)13(8-15(23)29-14)22(4,25)19-16(17(20)21)27-9-28-19/h6,10-11,13-14,16-17,19,25H,7-9H2,1-5H3/t10-,11+,13?,14-,16+,17-,19-,20+,21-,22+/m1/s1	406.46940	COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)CC4[C@](C)(O)[C@@H]5OCO[C@H]5[C@@H]([C@@]34C)[C@@]2(C)C1=O	DUAQCTANPNATFA-IXRXLRCOSA-N	C22H30O7				cas	35334-40-8;	;kegg	C17034;	;formula	C22H30O7
chebi:89691				PC(18:1(11Z)/18:2(9Z,12Z))		Phosphatidylcholine(18:1w7/18:2w6)	Phosphatidylcholine(36:3)	GPCho(36:3)	Lecithin	Phosphatidylcholine(18:1/18:2)	GPCho(18:1w7/18:2w6)	PC aa C36:3	PC(18:1w7/18:2w6)	784.099	C44H82NO8P	1-Vaccenoyl-2-linoleoyl-sn-glycero-3-phosphocholine	GPCho(18:1/18:2)	PC(36:3)	PC(18:1/18:2)	trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium	InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15-18,21,23,42H,6-14,19-20,22,24-41H2,1-5H3/b17-15-,18-16-,23-21-/t42-/m1/s1	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(18:1n7/18:2n6)	PC(18:1n7/18:2n6)	YBNAKFLXDDROCX-YGRWKTHCSA-N	Phosphatidylcholine(18:1n7/18:2n6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08072;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H82NO8P;	;pmid	24023812
chebi:119358				LSM-30807		489.650	LKZZFECXVBIFRU-BUEREQSYSA-N	C30H39N3O3	InChI=1S/C30H39N3O3/c1-20-15-33(21(2)18-34)30(35)29-28(25-11-7-8-12-26(25)32(29)4)24-10-6-5-9-23(24)19-36-27(20)17-31(3)16-22-13-14-22/h5-12,20-22,27,34H,13-19H2,1-4H3/t20-,21+,27+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)CC4CC4)C5=CC=CC=C5N2C)[C@@H](C)CO		chebi:46867		lincs	LSM-30807;	;formula	C30H39N3O3
chebi:86289				DMH1		DMH 1	4-(6-{4-[(propan-2-yl)oxy]phenyl}pyrazolo[1,5-a]pyrimidin-3-yl)quinoline	DMH-1	380.44180	C24H20N4O	CC(C)Oc1ccc(cc1)-c1cnc2c(cnn2c1)-c1ccnc2ccccc12	InChI=1S/C24H20N4O/c1-16(2)29-19-9-7-17(8-10-19)18-13-26-24-22(14-27-28(24)15-18)20-11-12-25-23-6-4-3-5-21(20)23/h3-16H,1-2H3	JMIFGARJSWXZSH-UHFFFAOYSA-N		chebi:35618		pmid	25247550	24778011	22860217	26171831	24603907	24998846	26133550	24943256;	;formula	C24H20N4O;	;reaxys	20934957
chebi:957				2,6-dinitrotoluene		2,6-dinitromethylbenzene	1-methyl-2,6-dinitrobenzene	C7H6N2O4	182.13350	2-methyl-1,3-dinitrobenzene	Cc1c(cccc1[N+]([O-])=O)[N+]([O-])=O	2,6-DNT	XTRDKALNCIHHNI-UHFFFAOYSA-N	2,6-Dinitrotoluene	InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3				cas	606-20-2;	;kegg	C11008;	;formula	C7H6N2O4;	;beilstein	2052046;	;metacyc	CPD-9133;	;reaxys	2052046;	;pmid	22155124
chebi:67930				paeonoside decaacetate		1030.88430	InChI=1S/C47H50O26/c1-19(48)59-17-34-39(63-23(5)52)42(65-25(7)54)44(67-27(9)56)46(71-34)69-31-15-32(62-22(4)51)36-33(16-31)70-38(29-11-13-30(14-12-29)61-21(3)50)41(37(36)58)73-47-45(68-28(10)57)43(66-26(8)55)40(64-24(6)53)35(72-47)18-60-20(2)49/h11-16,34-35,39-40,42-47H,17-18H2,1-10H3/t34-,35-,39-,40-,42+,43+,44-,45-,46-,47+/m1/s1	4-{5-(acetyloxy)-4-oxo-3,7-bis[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]-4H-chromen-2-yl}phenyl acetate	CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(c2)oc(-c2ccc(OC(C)=O)cc2)c(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	NLVNWKWBXDAKIC-GHNQEIAISA-N	kaempferol-3,7-di-O-beta-D-glucopyranoside decacetate	C47H50O26		chebi:47622	chebi:22798		pmid	21466157;	;formula	C47H50O26;	;reaxys	23277590
chebi:91113				2-nitrophenyl beta-D-glucoside 6-phosphate		2-nitrophenyl 6-O-phosphono-beta-D-glucoside	C12H16NO11P	InChI=1S/C12H16NO11P/c14-9-8(5-22-25(19,20)21)24-12(11(16)10(9)15)23-7-4-2-1-3-6(7)13(17)18/h1-4,8-12,14-16H,5H2,(H2,19,20,21)/t8-,9-,10+,11-,12-/m1/s1	o-nitrophenyl beta-D-glucoside 6-phosphate	381.230	o-nitrophenyl beta-D-glucoside 6-monophosphate	o-nitrophenyl 6-O-phosphono-beta-D-glucoside	2-nitrophenyl beta-D-glucoside 6-monophosphate	2-nitrophenyl 6-O-phosphono-beta-D-glucopyranoside	[C@@H]1([C@@H]([C@@H](O)[C@@H]([C@H](O1)COP(O)(=O)O)O)O)OC=2C=CC=CC2[N+]([O-])=O	BZVDGXNREJHQSK-RMPHRYRLSA-N		chebi:22798		formula	C12H16NO11P
chebi:28666		chebi:6423	chebi:25026		leukotriene D4		LTD4	Leukotriene D4	CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O	(R-(R*,S*-(E,E,Z,Z)))-N-(S-(1-(4-Carboxy-1-hydroxybutyl)-2,4,6,9-pentadecatetraenyl)-L-cysteinyl)glycine	496.66000	InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1	C25H40N2O6S	5S-hydroxy-6R-(S-cysteinylglycinyl)-7E,9E,11E,14Z-eicosatetraenoic acid	YEESKJGWJFYOOK-IJHYULJSSA-N	S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteinylglycine		chebi:16385	chebi:25029		wikipedia	Leukotriene_D4;	;kegg	C05951;	;hmdb	HMDB03080;	;formula	C25H40N2O6S;	;lipid_maps_instance	LMFA03020006;	;cas	73836-78-9;	;pmid	9160411	23825762;	;reaxys	4726738
chebi:103657				1-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C	InChI=1S/C29H50N4O5/c1-8-14-32(7)18-27-21(4)17-33(22(5)19-34)28(35)25-16-24(31-29(36)30-20(2)3)12-13-26(25)38-23(6)11-9-10-15-37-27/h12-13,16,20-23,27,34H,8-11,14-15,17-19H2,1-7H3,(H2,30,31,36)/t21-,22+,23+,27+/m0/s1	OXLKGXSDHBDOHC-IILZIBOQSA-N	C29H50N4O5	534.732		chebi:24995		lincs	LSM-15001;	;formula	C29H50N4O5
chebi:125695				3-(2-aminoethyl)-1H-indol-4-ol 2-amino-3-methyl-4H-imidazol-5-one		289.334	C14H19N5O2	InChI=1S/C10H12N2O.C4H7N3O/c11-5-4-7-6-12-8-2-1-3-9(13)10(7)8;1-7-2-3(8)6-4(7)5/h1-3,6,12-13H,4-5,11H2;2H2,1H3,(H2,5,6,8)	CN1CC(=O)N=C1N.C1=CC2=C(C(=C1)O)C(=CN2)CCN	HINKXEZWHNBZFE-UHFFFAOYSA-N				lincs	LSM-37264;	;formula	C14H19N5O2
chebi:35384				idarate(1-)		hydrogen idarate	C6H9O8		chebi:48870	chebi:35695		formula	C6H9O8
chebi:67533				prenylterphenyllin		COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(O)c(CC=C(C)C)c1	3',6'-dimethoxy-3-(3-methylbut-2-en-1-yl)-1,1':4',1''-terphenyl-2',4,4''-triol	C25H26O5	YEVBMDOXFLFVJJ-UHFFFAOYSA-N	InChI=1S/C25H26O5/c1-15(2)5-6-17-13-18(9-12-21(17)27)23-22(29-3)14-20(25(30-4)24(23)28)16-7-10-19(26)11-8-16/h5,7-14,26-28H,6H2,1-4H3	406.47090		chebi:51681		reaxys	21577511;	;formula	C25H26O5;	;pmid	21486068
chebi:58024				deoxylimonoate		[H][C@]12CC(=O)OC[C@@]1([C@@]1([H])CC[C@]3(C)C(CC(=O)O[C@@]3([H])c3ccoc3)=C1C)[C@@]([H])(CC([O-])=O)C(C)(C)O2	{(3R,3aR,7aS)-3a-[(1R,6S,8aR)-1-furan-3-yl-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-isochromen-6-yl]-2,2-dimethyl-6-oxohexahydro-4H-furo[3,2-c]pyran-3-yl}acetate	deoxylimonoate anion	471.51950	deoxylimonoate(1-)	InChI=1S/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8,12,16,18-19,23H,5,7,9-11,13H2,1-4H3,(H,27,28)/p-1/t16-,18-,19-,23-,25+,26+/m0/s1	NLNLACOJSWLNHE-DYNITIQCSA-M	C26H31O8		chebi:35757		formula	C26H31O8
chebi:80690				Thyroglobulin triiodothyronine		675.98300	Thyroglobulin L-3,5,3'-triiodothyronine	C16H11I3N2O4	Oc1ccc(Oc2c(I)cc(C[C@H](NC([*])=O)C(=O)N[*])cc2I)cc1I				kegg	C16730;	;formula	C16H11I3N2O4
chebi:118211				4-chloro-N-[(2R,3R,6S)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]benzenesulfonamide		C1CCC(C1)(C2=CN(N=N2)CC[C@@H]3CC[C@H]([C@@H](O3)CO)NS(=O)(=O)C4=CC=C(C=C4)Cl)O	484.999	C21H29ClN4O5S	SNSIFAOUIDJYAO-UHOSZYNNSA-N	InChI=1S/C21H29ClN4O5S/c22-15-3-6-17(7-4-15)32(29,30)24-18-8-5-16(31-19(18)14-27)9-12-26-13-20(23-25-26)21(28)10-1-2-11-21/h3-4,6-7,13,16,18-19,24,27-28H,1-2,5,8-12,14H2/t16-,18+,19-/m0/s1				lincs	LSM-29660;	;formula	C21H29ClN4O5S
chebi:115424				N-[(5S,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C23H35N3O4	417.543	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CC3	YNEIZQUEDXPWMX-ZMPRRUGASA-N	InChI=1S/C23H35N3O4/c1-15-11-26(12-18-6-7-18)16(2)14-30-21-10-19(24-17(3)27)8-9-20(21)23(28)25(4)13-22(15)29-5/h8-10,15-16,18,22H,6-7,11-14H2,1-5H3,(H,24,27)/t15-,16+,22-/m1/s1		chebi:24995		lincs	LSM-26881;	;formula	C23H35N3O4
chebi:43580				3-(1H-indol-3-yl)propanoic acid		InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)	189.21050	GOLXRNDWAUTYKT-UHFFFAOYSA-N	OC(=O)CCc1c[nH]c2ccccc12	Indole-3-propionic acid	Indolepropionic acid	3-(1H-indol-3-yl)propanoic acid	C11H11NO2	beta-(3-Indolyl)propionic acid		chebi:24810		pdbechem	IOP;	;hmdb	HMDB02302;	;formula	C11H11NO2;	;cas	830-96-6;	;pmid	12212784	22885049	21307383	14606996	24510403;	;reaxys	147733
chebi:85218				(2S)-2-methylheptadecanoic acid		C18H36O2	InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20/h17H,3-16H2,1-2H3,(H,19,20)/t17-/m0/s1	CCCCCCCCCCCCCCC[C@H](C)C(O)=O	IZUAKSAWRVFBPE-KRWDZBQOSA-N	284.47720	(2S)-2-methylheptadecanoic acid		chebi:15904	chebi:39417	chebi:62499		formula	C18H36O2
chebi:4873				estropipate		Estropipate	C18H22O5S.C4H10N2	Piperazine estrone sulfate		chebi:16158		cas	7280-37-7;	;kegg	D00948;	;formula	C18H22O5S.C4H10N2
chebi:111390				4-methoxy-N-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzamide		326.271	CN1C(=CC=C(C1=O)NC(=O)C2=CC=C(C=C2)OC)C(F)(F)F	BWLBTNBENBKXPH-UHFFFAOYSA-N	InChI=1S/C15H13F3N2O3/c1-20-12(15(16,17)18)8-7-11(14(20)22)19-13(21)9-3-5-10(23-2)6-4-9/h3-8H,1-2H3,(H,19,21)	C15H13F3N2O3		chebi:22702		lincs	LSM-22846;	;formula	C15H13F3N2O3
chebi:108094				2-(2-methoxyethylthio)-N-(1,3,4-thiadiazol-2-yl)benzamide		COCCSC1=CC=CC=C1C(=O)NC2=NN=CS2	HXTTZPRRADQPJR-UHFFFAOYSA-N	InChI=1S/C12H13N3O2S2/c1-17-6-7-18-10-5-3-2-4-9(10)11(16)14-12-15-13-8-19-12/h2-5,8H,6-7H2,1H3,(H,14,15,16)	295.383	C12H13N3O2S2				lincs	LSM-19471;	;formula	C12H13N3O2S2
chebi:92156				[[4-(4-fluorophenoxy)phenyl]methylideneamino]urea		C1=CC(=CC=C1C=NNC(=O)N)OC2=CC=C(C=C2)F	C14H12FN3O2	MHUUDVZSPFRUSK-UHFFFAOYSA-N	InChI=1S/C14H12FN3O2/c15-11-3-7-13(8-4-11)20-12-5-1-10(2-6-12)9-17-18-14(16)19/h1-9H,(H3,16,18,19)	273.263		chebi:35618		lincs	LSM-2180;	;formula	C14H12FN3O2
chebi:52379				fecosteryl oleate		[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\\C=C/CCCCCCCC	5alpha-ergosta-8,24(28)-dien-3beta-yl (9Z)-octadec-9-enoate	C46H78O2	663.11030	InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,35,37-39,41-42H,4,8-14,17-34H2,1-3,5-7H3/b16-15-/t37-,38+,39+,41-,42+,45+,46-/m1/s1	HMMVQRABXKLEQV-ASZKISFMSA-N		chebi:52321		formula	C46H78O2
chebi:98753				N-[(1S,3R,4aS,9aR)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C28H32N2O8	524.563	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	MOISLORHFJLABX-ZPNKKQCCSA-N	InChI=1S/C28H32N2O8/c31-14-25-27-21(20-10-18(2-4-22(20)38-27)30-28(33)17-5-7-34-8-6-17)11-19(37-25)12-26(32)29-13-16-1-3-23-24(9-16)36-15-35-23/h1-4,9-10,17,19,21,25,27,31H,5-8,11-15H2,(H,29,32)(H,30,33)/t19-,21+,25+,27-/m1/s1				lincs	LSM-10132;	;formula	C28H32N2O8
chebi:27922		chebi:9203	chebi:26727		sorbose		180.156	xylo-Hexulose	C6H12O6	Sorbose				wikipedia	Sorbose;	;kegg	C01452	C08356;	;pmid	24702787	24619085;	;formula	C6H12O6
chebi:65932				funalenone		8-deoxyxanthoherquein	COC1=C(O)c2c(O)cc(C)c3c(O)cc(O)c(C1=O)c23	QAPJKCNKHLDDAK-UHFFFAOYSA-N	InChI=1S/C15H12O6/c1-5-3-6(16)10-12-9(5)7(17)4-8(18)11(12)14(20)15(21-2)13(10)19/h3-4,16-19H,1-2H3	288.25220	3,4,7,9-tetrahydroxy-2-methoxy-6-methyl-1H-phenalen-1-one	C15H12O6		chebi:51689		pmid	21892239	15813183	21277986	17150233;	;formula	C15H12O6;	;reaxys	8508660
chebi:87822				1-methyl-N,N-bis(trimethylsilyl)-5-[(trimethylsilyl)oxy]imidazol-2-amine		WSIMYNVGZCRMEY-UHFFFAOYSA-N	329.661	InChI=1S/C13H31N3OSi3/c1-15-12(17-20(8,9)10)11-14-13(15)16(18(2,3)4)19(5,6)7/h11H,1-10H3	1-methyl-N,N-bis(trimethylsilyl)-5-[(trimethylsilyl)oxy]-1H-imidazol-2-amine	C13H31N3OSi3	[Si](N([Si](C)(C)C)C=1N(C(O[Si](C)(C)C)=CN1)C)(C)(C)C		chebi:47988		chemspider	480823;	;formula	C13H31N3OSi3
chebi:6444				Levorphanol		InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1	Levorphanol	C17H23NO	257.371	JAQUASYNZVUNQP-USXIJHARSA-N	CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc31				cas	77-07-6;	;kegg	D08123	C08014;	;formula	C17H23NO
chebi:93705				6-(4-fluorophenyl)-5-pyridin-4-yl-2,3-dihydroimidazo[2,1-b]thiazole		C1CSC2=NC(=C(N21)C3=CC=NC=C3)C4=CC=C(C=C4)F	YOELZIQOLWZLQC-UHFFFAOYSA-N	297.352	InChI=1S/C16H12FN3S/c17-13-3-1-11(2-4-13)14-15(12-5-7-18-8-6-12)20-9-10-21-16(20)19-14/h1-8H,9-10H2	C16H12FN3S				lincs	LSM-4189;	;formula	C16H12FN3S
chebi:96020				N-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide		583.722	GOIFBKSVWMRRGJ-UXWDXCIHSA-N	InChI=1S/C29H33N3O6S2/c1-21-5-10-26(11-6-21)39(34,35)31(4)19-28-22(2)18-32(23(3)20-33)40(36,37)29-12-9-25(17-27(29)38-28)8-7-24-13-15-30-16-14-24/h5-6,9-17,22-23,28,33H,18-20H2,1-4H3/t22-,23-,28+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@@H](C)CO	C29H33N3O6S2		chebi:35358		lincs	LSM-7399;	;formula	C29H33N3O6S2
chebi:125090				3-[4-[(1S,5R)-3-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]-N,N-dimethylbenzamide		429.530	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)CC5=CC=CC=C5F	C27H28FN3O	InChI=1S/C27H28FN3O/c1-30(2)27(32)21-8-5-7-20(14-21)18-10-12-19(13-11-18)26-24-16-31(17-25(26)29-24)15-22-6-3-4-9-23(22)28/h3-14,24-26,29H,15-17H2,1-2H3/t24-,25+,26?	MMNQAUQQDWQNRV-IQCGEYIDSA-N				lincs	LSM-36552;	;formula	C27H28FN3O
chebi:86100				1-[(9Z)-octadecenoyl]-2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine		Phosphatidylcholine(18:1/16:1)	758.06030	QJZAWHQVXYMEQR-RWGOWQMXSA-N	(2R)-2-{[(9Z)-hexadec-9-enoyl]oxy}-3-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	PC(18:1(9Z)/16:1(9Z))	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCC	C42H80NO8P	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h17,19-21,40H,6-16,18,22-39H2,1-5H3/b19-17-,21-20-/t40-/m1/s1	PC(18:1/16:1)	GPCho(18:1w9/16:1w7)	GPCho(18:1/16:1)	Phosphatidylcholine(18:1n9/16:1n7)	GPCho(18:1n9/16:1n7)	PC(18:1n9/16:1n7)	PC(18:1w9/16:1w7)	Phosphatidylcholine(18:1w9/16:1w7)	1-Oleoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine		chebi:64516		hmdb	HMDB08101;	;formula	C42H80NO8P;	;lipid_maps_instance	LMGP01010887
chebi:130870				1-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(3-pyridinylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-methoxyethanone		C27H34N4O4	478.584	IWOCERDKTBEBEC-HSZRJFAPSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)CC5=CN=CC=C5)C(=O)COC)CO	InChI=1S/C27H34N4O4/c1-29-22-13-20(35-3)6-7-21(22)25-26(29)23(16-32)31(24(33)17-34-2)18-27(25)8-11-30(12-9-27)15-19-5-4-10-28-14-19/h4-7,10,13-14,23,32H,8-9,11-12,15-18H2,1-3H3/t23-/m1/s1				lincs	LSM-42419;	;formula	C27H34N4O4
chebi:100824				LSM-12198		465.546	BUXSVEZUKJHFER-SQMBMXPBSA-N	C25H31N5O4	CN(C)CC(=O)N1[C@@H]2CN3C(=CC=C(C3=O)C4=CN=CC=C4)[C@H]1[C@H]([C@@H]2CO)C(=O)NC5CCC5	InChI=1S/C25H31N5O4/c1-28(2)13-21(32)30-20-12-29-19(9-8-17(25(29)34)15-5-4-10-26-11-15)23(30)22(18(20)14-31)24(33)27-16-6-3-7-16/h4-5,8-11,16,18,20,22-23,31H,3,6-7,12-14H2,1-2H3,(H,27,33)/t18-,20-,22+,23+/m1/s1				lincs	LSM-12198;	;formula	C25H31N5O4
chebi:82929				1,2-dipalmitoyl-sn-glycerol		Diacylglycerol(16:0/16:0)	DG(32:0)	DG(16:0/16:0/0:0)	C35H68O5	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC	DG(16:0/16:0)	(S)-1-(Hydroxymethyl)ethane-1,2-diyl dipalmitate	InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1	JEJLGIQLPYYGEE-XIFFEERXSA-N	DAG(32:0)	568.91140	(2S)-3-hydroxypropane-1,2-diyl dihexadecanoate	1,2-dihexadecanoyl-sn-glycerol	Diacylglycerol(32:0)	DAG(16:0/16:0)		chebi:78090	chebi:17815		cas	30334-71-5;	;hmdb	HMDB07098;	;reaxys	3597346;	;formula	C35H68O5;	;lipid_maps_instance	LMGL02010009
chebi:4604				dimenhydrinate		dimenhydrinate	Benzhydryl-beta-dimethylaminoethylether 8-chlorotheophylline	diphenhydramine 8-chlorotheophyllinate	DKHVTDUUNTVKOW-UHFFFAOYSA-N	O-benzhydryldimethylaminoethanol 8-chlorotheophyllinate	beta-dimethylaminoethyl benzhydryl ether 1,3-dimethyl-8-chloroxanthine	dimenhidrinato	diphenhydramine 8-chlorotheophylline	(O-benzhydryl(dimethylamino)ethanol) 8-chlorotheophyllinate	2-(diphenylmethoxy)-N,N-dimethylethanaminium 8-chloro-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-ide	C24H28ClN5O3	Cn1c2nc(Cl)[n-]c2c(=O)n(C)c1=O.C[NH+](C)CCOC(c1ccccc1)c1ccccc1	dimenhydrinatum	N,N-dimethyl-2-diphenylmethoxyethylamine 8-chlorotheophyllinate	diphenhydramine theoclate	InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;1-2H3,(H,9,10,13)	469.96400	8-chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione - 2-(diphenylmethoxy)-N,N-dimethylethanamine (1:1)				cas	523-87-5;	;drugbank	DB00985;	;kegg	D00520;	;formula	C24H28ClN5O3;	;patent	US2499058	US2534813
chebi:84352				cholesteryl behenate		(3beta)-cholest-5-en-3-yl docosanoate	cholesteryl docosanoate	C49H88O2	22:0 Cholesteryl ester	CE(22:0)	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C	709.22180	InChI=1S/C49H88O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h30,39-40,42-46H,7-29,31-38H2,1-6H3/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1	WBOQXYUYHINMOC-FTAWAYKBSA-N		chebi:17002		cas	61510-09-6;	;reaxys	2318876;	;formula	C49H88O2;	;lipid_maps_instance	LMST01020016
chebi:114628				2-[6,7-dimethoxy-3-(3-methoxyphenyl)-2,4-dioxo-1-quinazolinyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide		C23H23N5O6	465.460	CC1=CC(=NN1)NC(=O)CN2C3=CC(=C(C=C3C(=O)N(C2=O)C4=CC(=CC=C4)OC)OC)OC	CSJPKRLBZNAWAB-UHFFFAOYSA-N	InChI=1S/C23H23N5O6/c1-13-8-20(26-25-13)24-21(29)12-27-17-11-19(34-4)18(33-3)10-16(17)22(30)28(23(27)31)14-6-5-7-15(9-14)32-2/h5-11H,12H2,1-4H3,(H2,24,25,26,29)				lincs	LSM-26090;	;formula	C23H23N5O6
chebi:116197				N-[(3,5-dimethyl-4-isoxazolyl)methylideneamino]-2-quinolinamine		C15H14N4O	PDZNEDAWBRMLDI-UHFFFAOYSA-N	266.298	CC1=C(C(=NO1)C)C=NNC2=NC3=CC=CC=C3C=C2	InChI=1S/C15H14N4O/c1-10-13(11(2)20-19-10)9-16-18-15-8-7-12-5-3-4-6-14(12)17-15/h3-9H,1-2H3,(H,17,18)				lincs	LSM-27653;	;formula	C15H14N4O
chebi:9074				Secogalioside		InChI=1S/C17H24O12/c1-24-14(22)6-4-25-16(9-5(6)2-8-27-13(9)15(23)28-8)29-17-12(21)11(20)10(19)7(3-18)26-17/h4-5,7-13,15-21,23H,2-3H2,1H3/t5-,7-,8+,9+,10-,11+,12-,13+,15-,16+,17+/m1/s1	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H]3O[C@H](C[C@H]12)O[C@H]3O	PSTHWEAXBIXPRZ-LGMONBIRSA-N	Secogalioside	420.366	C17H24O12				kegg	C11674;	;knapsack	C00010791;	;formula	C17H24O12
chebi:76144				flunixin meglumine		C14H11F3N2O2.C7H17NO5	InChI=1S/C14H11F3N2O2.C7H17NO5/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-7H,1H3,(H,18,19)(H,20,21);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1	1-Deoxy-1-(methylamino)-D-glucitol 2-(2-methyl-3-(perfluoromethyl)anilino)nicotinate	CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F	Banamine	1-deoxy-1-(methylazaniumyl)-D-glucitol 2-{[2-methyl-3-(trifluoromethyl)phenyl]amino}nicotinate	MGCCHNLNRBULBU-WZTVWXICSA-N	Flunixin-S	491.45810	C21H28F3N3O7	2-{[2-methyl-3-(trifluoromethyl)phenyl]amino}nicotinic acid--1-deoxy-1-(methylamino)-D-glucitol (1/1)	Flumeglumine	Flunixin N-methylglucanine				wikipedia	Flunixin;	;kegg	D04216;	;formula	C14H11F3N2O2.C7H17NO5	C21H28F3N3O7;	;cas	42461-84-7;	;patent	US2008153885;	;pmid	23186183	22724509	21856895	22533402	23276097	23953743	23497993	22648045	23614516	22765373	23505714	23522957	22960692	23942701	23659780	23972493	22667101	23614639	23182358	24045487	23447872	23438126	22943507	23941181;	;reaxys	8888607
chebi:101300				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		InChI=1S/C26H37N3O5S/c1-6-14-29-16-19(2)25(33-5)17-28(4)26(30)23-15-21(12-13-24(23)34-18-20(29)3)27-35(31,32)22-10-8-7-9-11-22/h7-13,15,19-20,25,27H,6,14,16-18H2,1-5H3/t19-,20+,25+/m1/s1	HWYKCLATECFWDF-RNHFSVANSA-N	C26H37N3O5S	CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C	503.656		chebi:24995		lincs	LSM-12666;	;formula	C26H37N3O5S
chebi:98686				LSM-10065		SONVGTXFTWWDQR-IPMKNSEASA-N	InChI=1S/C20H19N3O2/c1-2-4-14-6-8-15(9-7-14)19-17(11-21)23(18(19)13-24)20(25)16-5-3-10-22-12-16/h2-10,12,17-19,24H,13H2,1H3/t17-,18+,19+/m0/s1	333.385	CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@H]2C#N)C(=O)C3=CN=CC=C3)CO	C20H19N3O2				lincs	LSM-10065;	;formula	C20H19N3O2
chebi:99991				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3	InChI=1S/C26H34N4O5/c1-17-14-30(25(32)13-20-8-6-7-11-27-20)18(2)16-35-23-12-21(28-19(3)31)9-10-22(23)26(33)29(4)15-24(17)34-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,28,31)/t17-,18+,24-/m1/s1	CZFNYPFIGBHAGJ-NXMSCROESA-N	482.573	C26H34N4O5		chebi:24995		lincs	LSM-11370;	;formula	C26H34N4O5
chebi:29271				peroxynitric acid		HNO4	79.01228	[H]OON(=O)=O	azoperoxoic acid	[NO2(OOH)]	peroxynitric acid	(dioxidanido)dioxidonitrogen	InChI=1S/HNO4/c2-1(3)5-4/h4H	UUZZMWZGAZGXSF-UHFFFAOYSA-N				cas	26404-66-0;	;gmelin	49370;	;formula	HNO4
chebi:116323				3-[3-(N-ethylanilino)propyl]-6-(4-morpholinyl)-2-sulfanylidene-1H-quinazolin-4-one		InChI=1S/C23H28N4O2S/c1-2-25(18-7-4-3-5-8-18)11-6-12-27-22(28)20-17-19(26-13-15-29-16-14-26)9-10-21(20)24-23(27)30/h3-5,7-10,17H,2,6,11-16H2,1H3,(H,24,30)	C23H28N4O2S	CCN(CCCN1C(=O)C2=C(C=CC(=C2)N3CCOCC3)NC1=S)C4=CC=CC=C4	MMGHBKRCUCRVNT-UHFFFAOYSA-N	424.561				lincs	LSM-27777;	;formula	C23H28N4O2S
chebi:100810				2-[(3R,6aS,8S,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide		C25H27Cl2FN2O5	InChI=1S/C25H27Cl2FN2O5/c26-19-7-5-15(9-20(19)27)11-29-24(32)10-17-6-8-22-23(35-17)14-34-13-16(31)12-30(22)25(33)18-3-1-2-4-21(18)28/h1-5,7,9,16-17,22-23,31H,6,8,10-14H2,(H,29,32)/t16-,17+,22+,23-/m1/s1	525.398	NLZWENHPOORBAO-YHFSLCLQSA-N	C1C[C@H]2[C@@H](COC[C@@H](CN2C(=O)C3=CC=CC=C3F)O)O[C@@H]1CC(=O)NCC4=CC(=C(C=C4)Cl)Cl				lincs	LSM-12184;	;formula	C25H27Cl2FN2O5
chebi:45288				(S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propionic acid		3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)-L-alanine	C5H7N3O5	(S)-2-AMINO-3-(3,5-DIOXO-[1,2,4]OXADIAZOLIDIN-2-YL)-PROPIONIC ACID	189.12630		chebi:35356		pdbechem	QUS;	;formula	C5H7N3O5
chebi:117015				7-methyl-3-(phenylhydrazo)-1,5-benzodiazepin-2-one		C16H14N4O	278.309	AUGULEYODXXYMM-UHFFFAOYSA-N	CC1=CC2=NC=C(C(=O)N=C2C=C1)NNC3=CC=CC=C3	InChI=1S/C16H14N4O/c1-11-7-8-13-14(9-11)17-10-15(16(21)18-13)20-19-12-5-3-2-4-6-12/h2-10,19H,1H3,(H,18,20,21)				lincs	LSM-28463;	;formula	C16H14N4O
chebi:112405				2-[4-[[4-(4-methoxyphenyl)-1-phthalazinyl]amino]phenyl]acetamide		COC1=CC=C(C=C1)C2=NN=C(C3=CC=CC=C32)NC4=CC=C(C=C4)CC(=O)N	384.431	InChI=1S/C23H20N4O2/c1-29-18-12-8-16(9-13-18)22-19-4-2-3-5-20(19)23(27-26-22)25-17-10-6-15(7-11-17)14-21(24)28/h2-13H,14H2,1H3,(H2,24,28)(H,25,27)	C23H20N4O2	MAECILYKCQUQAF-UHFFFAOYSA-N				lincs	LSM-23817;	;formula	C23H20N4O2
chebi:48567				allo-yohimbine		methyl 17alpha-hydroxy-20alpha-yohimban-16alpha-carboxylate	[H][C@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2	BLGXFZZNTVWLAY-FJDMERLMSA-N	methyl (16alpha,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylate	alloyohimbine	354.44282	Alloyohimbin	C21H26N2O3	InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19-/m1/s1	(16alpha,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylic acid methyl ester		chebi:48565		cas	522-94-1;	;beilstein	97278;	;formula	C21H26N2O3
chebi:111310				2-[(4-ethoxyphenyl)sulfonylamino]-N-[2-(4-morpholinyl)phenyl]benzamide		481.566	InChI=1S/C25H27N3O5S/c1-2-33-19-11-13-20(14-12-19)34(30,31)27-22-8-4-3-7-21(22)25(29)26-23-9-5-6-10-24(23)28-15-17-32-18-16-28/h3-14,27H,2,15-18H2,1H3,(H,26,29)	CCOC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NC3=CC=CC=C3N4CCOCC4	DPONPIOYOBVPOK-UHFFFAOYSA-N	C25H27N3O5S		chebi:22702		lincs	LSM-22766;	;formula	C25H27N3O5S
chebi:104220				N-(9-ethyl-3-carbazolyl)-2-(2-oxolanylmethylamino)acetamide		C21H25N3O2	351.443	WEQMXWTVSYUUSB-UHFFFAOYSA-N	CCN1C2=C(C=C(C=C2)NC(=O)CNCC3CCCO3)C4=CC=CC=C41	InChI=1S/C21H25N3O2/c1-2-24-19-8-4-3-7-17(19)18-12-15(9-10-20(18)24)23-21(25)14-22-13-16-6-5-11-26-16/h3-4,7-10,12,16,22H,2,5-6,11,13-14H2,1H3,(H,23,25)				lincs	LSM-15584;	;formula	C21H25N3O2
chebi:102872				2-[(1S,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		InChI=1S/C23H35N3O4/c1-25(2)16-6-7-20-18(12-16)19-13-17(29-21(15-27)23(19)30-20)14-22(28)24-8-11-26-9-4-3-5-10-26/h6-7,12,17,19,21,23,27H,3-5,8-11,13-15H2,1-2H3,(H,24,28)/t17-,19-,21+,23+/m1/s1	C23H35N3O4	CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCCN4CCCCC4	417.543	HWEAQBDEOFZYHR-YZBYQZESSA-N				lincs	LSM-14218;	;formula	C23H35N3O4
chebi:72002				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6(Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-2Manalpha1-3)Manbeta1-4GlcNAcbeta1-4GlcNAc	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	InChI=1S/C84H138N6O62/c1-20(100)85-39-26(106)7-83(81(128)129,150-66(39)45(110)28(108)9-91)133-19-38-49(114)56(121)59(124)76(142-38)144-63-34(15-97)140-75(44(54(63)119)90-25(6)105)149-71-58(123)48(113)31(12-94)137-80(71)147-68-51(116)37(141-77(60(68)125)145-64-35(16-98)138-73(42(53(64)118)88-23(4)103)143-62-33(14-96)134-72(127)41(52(62)117)87-22(3)102)18-132-79-70(57(122)47(112)30(11-93)136-79)148-74-43(89-24(5)104)55(120)65(36(17-99)139-74)146-78-61(126)69(50(115)32(13-95)135-78)152-84(82(130)131)8-27(107)40(86-21(2)101)67(151-84)46(111)29(109)10-92/h26-80,91-99,106-127H,7-19H2,1-6H3,(H,85,100)(H,86,101)(H,87,102)(H,88,103)(H,89,104)(H,90,105)(H,128,129)(H,130,131)/t26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51+,52+,53+,54+,55+,56-,57-,58-,59+,60-,61+,62+,63+,64+,65+,66+,67+,68-,69-,70-,71-,72+,73-,74-,75-,76-,77-,78-,79-,80+,83+,84-/m0/s1	Neu5Acalpha2-6Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Neu5Acalpha2-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAc	2223.99750	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	C84H138N6O62	alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	ZECFWZSUQLSCQU-LEBUUVDNSA-N				pmid	19443021;	;formula	C84H138N6O62
chebi:117653				1-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C34H52N4O6	JCVAFPCEYZSYDX-ZQIYOYMASA-N	InChI=1S/C34H52N4O6/c1-23(2)35-34(41)36-28-13-16-31-30(18-28)33(40)38(25(4)22-39)19-24(3)32(43-17-9-8-10-26(5)44-31)21-37(6)20-27-11-14-29(42-7)15-12-27/h11-16,18,23-26,32,39H,8-10,17,19-22H2,1-7H3,(H2,35,36,41)/t24-,25-,26+,32-/m0/s1	612.801	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-29102;	;formula	C34H52N4O6
chebi:118306				N-cyclohexyl-2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		395.494	C20H33N3O5	C1CCC(CC1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)CN3CCOCC3	InChI=1S/C20H33N3O5/c24-14-18-17(22-20(26)13-23-8-10-27-11-9-23)7-6-16(28-18)12-19(25)21-15-4-2-1-3-5-15/h6-7,15-18,24H,1-5,8-14H2,(H,21,25)(H,22,26)/t16-,17-,18+/m1/s1	DQIDKWUHVOLFRC-KURKYZTESA-N		chebi:22475		lincs	LSM-29755;	;formula	C20H33N3O5
chebi:127230				[(1S)-2-[(4-chlorophenyl)methyl]-7-methoxy-1'-methylsulfonyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		BKEQBVYQSWYCAQ-HXUWFJFHSA-N	475.990	InChI=1S/C23H26ClN3O4S/c1-31-17-7-8-18-19(9-17)25-22-20(11-28)26(10-15-3-5-16(24)6-4-15)12-23(21(18)22)13-27(14-23)32(2,29)30/h3-9,20,25,28H,10-14H2,1-2H3/t20-/m1/s1	C23H26ClN3O4S	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)S(=O)(=O)C)CC5=CC=C(C=C5)Cl)CO				lincs	LSM-38790;	;formula	C23H26ClN3O4S
chebi:70277				Nitropyrrolin B		CC(C)=CCC\\C(C)=C\\CC[C@@]1(C)O[C@@H]1Cc1c[nH]c(c1)[N+]([O-])=O	NDZMZBQXLOVJER-AXTVGJDGSA-N	C19H28N2O3	332.43720	InChI=1S/C19H28N2O3/c1-14(2)7-5-8-15(3)9-6-10-19(4)17(24-19)11-16-12-18(20-13-16)21(22)23/h7,9,12-13,17,20H,5-6,8,10-11H2,1-4H3/b15-9+/t17-,19-/m1/s1	4-[[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]methyl]-2-nitro-1H-pyrrole				pmid	21090803;	;formula	C19H28N2O3
chebi:121486				2-anilino-N-(3,5-dimethylphenyl)-2-phenylacetamide		330.424	InChI=1S/C22H22N2O/c1-16-13-17(2)15-20(14-16)24-22(25)21(18-9-5-3-6-10-18)23-19-11-7-4-8-12-19/h3-15,21,23H,1-2H3,(H,24,25)	C22H22N2O	LLDVHTHYXJXWQV-UHFFFAOYSA-N	CC1=CC(=CC(=C1)NC(=O)C(C2=CC=CC=C2)NC3=CC=CC=C3)C		chebi:22475		lincs	LSM-32929;	;formula	C22H22N2O
chebi:100240				1-(2-chlorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C24H31ClN4O4/c1-15-12-26-16(2)14-33-21-11-17(27-24(31)28-20-8-6-5-7-19(20)25)9-10-18(21)23(30)29(3)13-22(15)32-4/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16-,22+/m1/s1	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C	474.981	C24H31ClN4O4	VOCYCOKXIBOWBC-MCFFVMPBSA-N		chebi:24995		lincs	LSM-11617;	;formula	C24H31ClN4O4
chebi:103630				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-2-[4-morpholinyl(oxo)methyl]-7-(3-pyridinyl)-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one		InChI=1S/C24H27F3N4O4/c25-24(26,27)5-7-30-20-17(18(14-32)21(30)23(34)29-8-10-35-11-9-29)13-31-19(20)4-3-16(22(31)33)15-2-1-6-28-12-15/h1-4,6,12,17-18,20-21,32H,5,7-11,13-14H2/t17-,18-,20+,21-/m0/s1	C24H27F3N4O4	C1COCCN1C(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CN=CC=C5)[C@@H]3N2CCC(F)(F)F)CO	492.492	FOQMOMHPOVABOQ-MMKMLUHNSA-N				lincs	LSM-14974;	;formula	C24H27F3N4O4
chebi:115520				benzoic acid [[5-[(2-chlorophenyl)methylthio]-1-methyl-3-(trifluoromethyl)-4-pyrazolyl]methylideneamino] ester		InChI=1S/C20H15ClF3N3O2S/c1-27-18(30-12-14-9-5-6-10-16(14)21)15(17(26-27)20(22,23)24)11-25-29-19(28)13-7-3-2-4-8-13/h2-11H,12H2,1H3	AFVGONWLNGCEGV-UHFFFAOYSA-N	C20H15ClF3N3O2S	CN1C(=C(C(=N1)C(F)(F)F)C=NOC(=O)C2=CC=CC=C2)SCC3=CC=CC=C3Cl	453.867		chebi:22723		lincs	LSM-26977;	;formula	C20H15ClF3N3O2S
chebi:128527				1-[(1S)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone		MJMXLJSDDFUPOG-HXUWFJFHSA-N	CCCC(=O)N1CC2(CCN(CC2)S(=O)(=O)CC)C3=C([C@H]1CO)N(C4=C3C=CC(=C4)OC)C	InChI=1S/C24H35N3O5S/c1-5-7-21(29)27-16-24(10-12-26(13-11-24)33(30,31)6-2)22-18-9-8-17(32-4)14-19(18)25(3)23(22)20(27)15-28/h8-9,14,20,28H,5-7,10-13,15-16H2,1-4H3/t20-/m1/s1	C24H35N3O5S	477.619				lincs	LSM-40081;	;formula	C24H35N3O5S
chebi:18084		chebi:26882	chebi:11866	chebi:20148	chebi:15213	chebi:1620		testololactone		C19H26O3	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H]	D-homo-17a-oxaandrost-4-ene-3,17-dione	3-oxo-13,17-secoandrost-4-eno-17,13-alpha-lactone	Testololactone	hydrotestolactone	3-oxo-13,17-secoandrost-4-eno-17,13alpha-lactone	CNIXJDVUMXTEKX-DZBHQSCQSA-N	(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-3,4,4a,5,6,9,10,10a,10b,11,12,12a-dodecahydro-2H-naphtho[2,1-f]chromene-2,8(4bH)-dione	17a-oxa-D-homoandrost-4-ene-3,17-dione	302.40794	InChI=1S/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1	3-Oxo-13,17-secoandrost-4-ene-17,13alpha-lactone		chebi:47788	chebi:26766		cas	4416-57-3;	;beilstein	34272;	;kegg	C04676;	;formula	C19H26O3;	;lipid_maps_instance	LMST02020061
chebi:110332				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		C24H30N2O7S	InChI=1S/C24H30N2O7S/c1-3-9-25-23(28)13-17-12-20-19-10-15(7-8-21(19)33-24(20)22(14-27)32-17)26-34(29,30)18-6-4-5-16(11-18)31-2/h4-8,10-11,17,20,22,24,26-27H,3,9,12-14H2,1-2H3,(H,25,28)/t17-,20-,22+,24+/m0/s1	YUJPPMQDMPRDFH-HYWXBTQMSA-N	CCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)OC	490.571		chebi:35358		lincs	LSM-21781;	;formula	C24H30N2O7S
chebi:85165				prostaglandin G2 2-glyceryl ester		CCCCC[C@H](OO)\\C=C\\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\\C=C/CCCC(=O)OC(CO)CO	C23H38O8	CSMKZOGJSGGURC-PKBBWAGBSA-N	InChI=1S/C23H38O8/c1-2-3-6-9-17(29-27)12-13-20-19(21-14-22(20)31-30-21)10-7-4-5-8-11-23(26)28-18(15-24)16-25/h4,7,12-13,17-22,24-25,27H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,21-,22+/m0/s1	1,3-dihydroxypropan-2-yl (5Z,9S,11R,13E,15S)-15-hydroperoxy-9,11-epidioxyprosta-5,13-dien-1-oate	442.54300	1,3-dihydroxypropan-2-yl (5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl}hept-5-enoate		chebi:26343	chebi:17389	chebi:35924	chebi:25702		pmid	22942274;	;formula	C23H38O8
chebi:36720				tetrachlorobiphenyl		291.98684	tetrachloro-1,1'-biphenyl	C12H6Cl4				formula	C12H6Cl4
chebi:52431				naphthalene 1,2-oxide		1a,7b-dihydronaphtho[1,2-b]oxirene	144.16990	C10H8O	XQIJIALOJPIKGX-UHFFFAOYSA-N	1,2-Epoxy-1,2-dihydro-naphthalene	1,2-Epoxy-1,2-dihydronaphthalene	Naphthalene-1,2-oxide	O1C2C=Cc3ccccc3C12	InChI=1S/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H	naphthalene 1,2-epoxide		chebi:37410		beilstein	1342398;	;cas	17180-88-0;	;formula	C10H8O
chebi:98626				4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		InChI=1S/C28H48N4O5/c1-20-18-32(21(2)19-33)28(35)24-16-23(30-27(34)11-9-14-31(5)6)12-13-25(24)37-22(3)10-7-8-15-36-26(20)17-29-4/h12-13,16,20-22,26,29,33H,7-11,14-15,17-19H2,1-6H3,(H,30,34)/t20-,21+,22-,26+/m0/s1	C28H48N4O5	SBFFLWUBRLNFSF-IMIIHFCZSA-N	520.706	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CNC		chebi:24995		lincs	LSM-10005;	;formula	C28H48N4O5
chebi:67002				beta-D-Galp-(1->3)-[beta-Neup5Ac-(2->6)]-alpha-D-GalpNAc		beta-D-Gal-(1->3)-[beta-Neu5Ac-(2->6)]-alpha-D-GalNAc	beta-D-galactosyl-(1->3)-[beta-N-acetylneuraminosyl-(2->6)]-N-acetyl-alpha-D-galactosamine	Galbeta1->3(Neu5Acbeta2->6)GalNAcalpha	beta-Neu5Ac-(2->6)-[beta-D-Gal-(1->3)]-alpha-D-GalNAc	[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	WGMXQFVVADPLGR-IXQOGYPSSA-N	Neu5Acb2-6(Galb1-3)GalNAca	beta-N-acetylneuraminosyl-(2->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-alpha-D-galactosamine	C25H42N2O19	674.60300	beta-Neup5Ac-(2->6)-[beta-D-Galp-(1->3)]-alpha-D-GalpNAc	InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-17(36)20(14(22(39)43-12)27-8(2)31)45-23-19(38)18(37)16(35)11(5-29)44-23/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17-,18-,19+,20+,21+,22-,23-,25-/m0/s1	Galbeta1-3(Neu5Acbeta2-6)GalNAcalpha	Neu5Acbeta2-6(Galbeta1-3)GalNAcalpha	5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranonosyl-(2->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactopyranose				pmid	19695255	19443021	25568069;	;formula	C25H42N2O19
chebi:58779				CDP-choline(1-)		CDP-choline	RZZPDXZPRHQOCG-OJAKKHQRSA-M	C14H25N4O11P2	5'-O-[({[2-(trimethylazaniumyl)ethoxy]phosphinato}oxy)phosphinato]cytidine	C[N+](C)(C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O	487.31600	InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-1/t9-,11-,12-,13-/m1/s1				beilstein	4170622;	;formula	C14H25N4O11P2
chebi:132054				phosphatidylethanolamine O-38:7 zwitterion		phosphatidylethanolamine(O-38:7)	748.026	PE(O-38:7)	PE O-38:7	[C@](CO*)(O*)([H])COP(OCC[NH3+])(=O)[O-]	C43H74NO7P		chebi:68488		formula	C43H74NO7P
chebi:66375				michaolide B		JIGSIVJOPLTXIT-BEEFYKMDSA-N	InChI=1S/C24H32O8/c1-12-7-9-18(29-15(4)25)13(2)8-10-19(30-16(5)26)24(6)22(32-24)21-20(17(27)11-12)14(3)23(28)31-21/h7-8,17-22,27H,3,9-11H2,1-2,4-6H3/b12-7+,13-8+/t17-,18+,19-,20-,21+,22+,24+/m1/s1	[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](O)C\\C(C)=C\\C[C@H](OC(C)=O)\\C(C)=C\\C[C@@H](OC(C)=O)[C@]1(C)O[C@@]21[H]	C24H32O8	448.50610	(1aS,1bS,4aR,5R,7E,10S,11E,14R,14aS)-5-hydroxy-7,11,14a-trimethyl-4-methylidene-3-oxo-1a,1b,3,4,4a,5,6,9,10,13,14,14a-dodecahydrooxireno[13,14]cyclotetradeca[1,2-b]furan-10,14-diyl diacetate		chebi:37581	chebi:35681	chebi:32955	chebi:47622		reaxys	11101586;	;formula	C24H32O8;	;pmid	17473465
chebi:91076				PD-153035		4-(3-Bromophenylamino)-6,7-dimethoxyquinazoline	N1=C2C(=C(N=C1)NC3=CC=CC(=C3)Br)C=C(C(=C2)OC)OC	NSC-669364	PD153035	N-(3-bromophenyl)-6,7-dimethoxyquinazolin-4-amine	360.205	(3-Bromophenyl)(6,7-dimethoxyquinazolin-4-yl)amine	C16H14BrN3O2	SU-5271	LSPANGZZENHZNJ-UHFFFAOYSA-N	InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)	PD 153035	AG-1517		chebi:35618		cas	153436-54-5;	;pmid	23765435	26464147	26125777	26334931;	;formula	C16H14BrN3O2;	;reaxys	7384032
chebi:62990		chebi:68427		alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc		alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine	InChI=1S/C34H58N2O24/c1-8-17(42)22(47)24(49)32(52-8)58-27-16(36-11(4)41)30(51)54-14(7-39)26(27)57-34-29(60-33-25(50)23(48)18(43)9(2)53-33)28(20(45)13(6-38)56-34)59-31-15(35-10(3)40)21(46)19(44)12(5-37)55-31/h8-9,12-34,37-39,42-51H,5-7H2,1-4H3,(H,35,40)(H,36,41)/t8-,9-,12+,13+,14+,15+,16+,17+,18+,19-,20-,21+,22+,23+,24-,25-,26+,27+,28-,29+,30+,31+,32-,33-,34-/m0/s1	878.82330	GalNAca1-3(Fuca1-2)Galb1-4(Fuca1-3)GlcNAcb	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	C34H58N2O24	NHIFBPDKRQCTIX-MDWWWGDXSA-N	Fucalpha1->(GalNAcalpha1->3)Galbeta1->4(Fucalpha1->3)GlcNAcbeta	GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4(Fucalpha1-3)GlcNAcbeta	alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	LFucalpha1->(DGalNAcalpha1->3)DGalbeta1->4(LFucalpha1->3)DGlcNAcbeta				pmid	25568069	19443021	75942;	;formula	C34H58N2O24	878.82330
chebi:123543				N-[(2R,3R,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide		C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	InChI=1S/C23H31Cl2N3O4/c24-18-6-4-16(12-19(18)25)14-26-23(31)13-17-5-7-20(21(15-29)32-17)27-22(30)8-11-28-9-2-1-3-10-28/h4-7,12,17,20-21,29H,1-3,8-11,13-15H2,(H,26,31)(H,27,30)/t17-,20+,21-/m0/s1	FPUISOVZIDCXHC-WMQCIHAUSA-N	C23H31Cl2N3O4	484.417				lincs	LSM-34985;	;formula	C23H31Cl2N3O4
chebi:15998		chebi:11512	chebi:19465	chebi:1011	chebi:11517		(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl trihydrogen diphosphate		7,8-Dihydropterin pyrophosphate	2-amino-4-hydroxy-6-pyrophosphoryl-methylpteridine	Pteridine diphosphate	C7H11N5O8P2	InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)	(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl trihydrogen diphosphate	FCQGJGLSOWZZON-UHFFFAOYSA-N	Nc1nc(O)c2N=C(CNc2n1)COP(O)(=O)OP(O)(O)=O	355.13866	2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine diphosphate	2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine				wikipedia	2-Amino-4-hydroxy-6-pyrophosphoryl-methylpteridine;	;cas	3545-84-4;	;pdbechem	2PH;	;kegg	C04807;	;formula	C7H11N5O8P2;	;beilstein	8397629;	;pmid	10426953;	;metacyc	DIHYDROPTERIN-CH2OH-PP
chebi:39970				(2S)-1-(dimethylamino)-3-\{4-[(6-\{[2-fluoro-5-(trifluoromethyl)phenyl]amino\}pyrimidin-4-yl)amino]phenoxy\}propan-2-ol		[H]O[C@]([H])(C([H])([H])Oc1c([H])c([H])c(N([H])C2=C([H])[C@](O[H])(N=C([H])N2[H])N([H])c2c([H])c(c([H])c([H])c2F)C(F)(F)F)c([H])c1[H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]	InChI=1S/C22H25F4N5O3/c1-31(2)11-16(32)12-34-17-6-4-15(5-7-17)29-20-10-21(33,28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,29-30,32-33H,11-12H2,1-2H3,(H,27,28)/t16-,21-/m0/s1	(4S)-6-[(4-{[(2S)-3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]-4-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}-1,4-dihydropyrimidin-4-ol	483.45941	C22H25F4N5O3	NCMGCAICQSAQFF-KKSFZXQISA-N	(2S)-1-(dimethylamino)-3-{4-[(6-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol				pdbechem	3FQ;	;formula	C22H25F4N5O3
chebi:50574				octadec-2-ene		[H]C(C)=C([H])CCCCCCCCCCCCCCC	C18H36	252.47844	KUQIWULJSBTNPX-UHFFFAOYSA-N	InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3,5H,4,6-18H2,1-2H3		chebi:37606		formula	C18H36
chebi:99954				(2R,3R,3aS,9bS)-7-(1-cyclopentenyl)-3-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide		C25H29N3O3	419.517	C[C@@H](C1=CC=CC=C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CCCC5)[C@H]3N2)CO	DEERBQNZFWMEPS-OLHFQXMRSA-N	InChI=1S/C25H29N3O3/c1-15(16-7-3-2-4-8-16)26-24(30)23-20(14-29)19-13-28-21(22(19)27-23)12-11-18(25(28)31)17-9-5-6-10-17/h2-4,7-9,11-12,15,19-20,22-23,27,29H,5-6,10,13-14H2,1H3,(H,26,30)/t15-,19+,20+,22-,23+/m0/s1		chebi:22475		lincs	LSM-11333;	;formula	C25H29N3O3
chebi:85716				3-[(2-aminoethyl)thio]-1-azabicyclo[3.2.0]heptan-7-one		InChI=1S/C8H14N2OS/c9-1-2-12-7-3-6-4-8(11)10(6)5-7/h6-7H,1-5,9H2	XUDBEWBIFKREBQ-UHFFFAOYSA-N	C8H14N2OS	3-[(2-aminoethyl)sulfanyl]-1-azabicyclo[3.2.0]heptan-7-one	NCCSC1CC2CC(=O)N2C1	186.27500		chebi:22327	chebi:35627		formula	C8H14N2OS
chebi:119153				3,5-dichloro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]ethyl]benzamide		C22H25Cl2N3O4	KCRDNBZRFZAOKR-XUVXKRRUSA-N	C1C[C@H]([C@H](O[C@@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NC(=O)CC3=CC=CC=N3	InChI=1S/C22H25Cl2N3O4/c23-15-9-14(10-16(24)11-15)22(30)26-8-6-18-4-5-19(20(13-28)31-18)27-21(29)12-17-3-1-2-7-25-17/h1-3,7,9-11,18-20,28H,4-6,8,12-13H2,(H,26,30)(H,27,29)/t18-,19+,20+/m0/s1	466.358				lincs	LSM-30602;	;formula	C22H25Cl2N3O4
chebi:131194		chebi:45954		3,3',5,5'-tetraiodothyroacetic acid		PPJYSSNKSXAVDB-UHFFFAOYSA-N	InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)	Acide 3,5,3',5'-tetraiodothyroacetique	Tetrac	C14H8I4O4	O(C1=CC(=C(C(=C1)I)O)I)C=2C(=CC(=CC2I)CC(O)=O)I	3,5-Diiodo-4-(4-hydroxy-3,5-diiodophenoxy)benzeneacetic acid	Tetraiodothyroacetic acid	747.829		chebi:53291	chebi:35618	chebi:24863	chebi:25384		lincs	LSM-25628;	;pdbechem	T4A;	;formula	747.829	C14H8I4O4;	;cas	67-30-1;	;drugbank	DB01751;	;pmid	25866761	26041883	26384643	24214887	25628605	26756636	25258542	26307023	23103412;	;metacyc	CPD-11403;	;reaxys	2173215
chebi:74063				Ile-Asn		C10H19N3O4	isoleucylasparagine	InChI=1S/C10H19N3O4/c1-3-5(2)8(12)9(15)13-6(10(16)17)4-7(11)14/h5-6,8H,3-4,12H2,1-2H3,(H2,11,14)(H,13,15)(H,16,17)/t5-,6-,8-/m0/s1	HZYHBDVRCBDJJV-HAFWLYHUSA-N	L-Ile-L-Asn	CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O	IN	Isoleucyl-Asparagine	L-isoleucyl-L-asparagine	245.27560		chebi:46761		hmdb	HMDB28902;	;reaxys	1714318;	;formula	C10H19N3O4
chebi:85773				phosphatidylcholine (P-40:7)		816.140942	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC=C[*])OC([*])=O	C48H82NO7P		chebi:17810		formula	C48H82NO7P
chebi:87999				3,5-dioxooctanedioic acid		succinyl-acetoacetate	3,5-dioxooctanedioic acid	InChI=1S/C8H10O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-4H2,(H,11,12)(H,13,14)	OMFWHSRZHVVVAL-UHFFFAOYSA-N	succinylacetoacetate	C(CC(CC(CCC(O)=O)=O)=O)(O)=O	3,5-dioxosuberic acid	C8H10O6	202.162		chebi:67265	chebi:28383		cas	65115-74-4;	;pmid	7171740	20003495	17513424	7246125	2611997;	;formula	C8H10O6
chebi:119149				2-cyclopropyl-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]acetamide		RLBPWNWBWPNMOA-KMDXXIMOSA-N	434.528	C26H30N2O4	C1CC1CC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC=C(C=C3)C4=CC=CC=C4	InChI=1S/C26H30N2O4/c29-17-24-23(28-26(31)14-18-6-7-18)13-12-22(32-24)15-25(30)27-16-19-8-10-21(11-9-19)20-4-2-1-3-5-20/h1-5,8-13,18,22-24,29H,6-7,14-17H2,(H,27,30)(H,28,31)/t22-,23-,24+/m0/s1				lincs	LSM-30598;	;formula	C26H30N2O4
chebi:35084				iGb5Cer		CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	GalNAc-alpha1->3GalNAc-beta1->3Gal-alpha1->3Gal-beta1->4Glc-beta1->1'Cer	1219.303	iGb5Cer	C53H92N3O28R				kegg	G02977	C13926;	;formula	C53H92N3O28R
chebi:109963				1-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		C24H37N3O5S	CCCNC(=O)N(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CCCC3)[C@@H](C)CO)C	479.635	UDSHYHUEGCAODY-SPEDKVCISA-N	InChI=1S/C24H37N3O5S/c1-5-12-25-24(29)26(4)15-22-17(2)14-27(18(3)16-28)33(30,31)23-11-10-20(13-21(23)32-22)19-8-6-7-9-19/h8,10-11,13,17-18,22,28H,5-7,9,12,14-16H2,1-4H3,(H,25,29)/t17-,18-,22-/m0/s1		chebi:35618		lincs	LSM-21390;	;formula	C24H37N3O5S
chebi:2801				Aralionine A		CC[C@H](C)[C@H](N(C)C)C(=O)N[C@H]1[C@H](Oc2ccc(cc2)\\C=C/NC(=O)[C@@H](NC1=O)C(=O)c1ccccc1)c1ccccc1	C34H38N4O5	Aralionine A	JGTFUPZKTHJDJO-NLPARSELSA-N	582.691	InChI=1S/C34H38N4O5/c1-5-22(2)29(38(3)4)34(42)37-28-31(25-14-10-7-11-15-25)43-26-18-16-23(17-19-26)20-21-35-32(40)27(36-33(28)41)30(39)24-12-8-6-9-13-24/h6-22,27-29,31H,5H2,1-4H3,(H,35,40)(H,36,41)(H,37,42)/b21-20-/t22-,27-,28-,29-,31+/m0/s1		chebi:23449		cas	21761-48-8;	;kegg	C09999;	;knapsack	C00001994;	;formula	C34H38N4O5
chebi:79955				(alphaS,betaS)-alpha-Ethyl-alpha-(4-methoxyphenyl)-beta-phenyl-2-pyridineethanol		CC[C@](O)([C@@H](c1ccccc1)c1ccccn1)c1ccc(OC)cc1	C22H23NO2	333.42350	InChI=1S/C22H23NO2/c1-3-22(24,18-12-14-19(25-2)15-13-18)21(17-9-5-4-6-10-17)20-11-7-8-16-23-20/h4-16,21,24H,3H2,1-2H3/t21-,22+/m0/s1	AAIGFEFEYXEACA-FCHUYYIVSA-N				kegg	C15458;	;formula	C22H23NO2
chebi:96605				N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[2-(3-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		501.597	UDDMVFRUSJXUEW-SELNLUPBSA-N	C25H31N3O6S	InChI=1S/C25H31N3O6S/c1-18-14-28(19(2)16-29)35(31,32)24-10-9-20(7-8-21-6-5-11-26-13-21)12-22(24)34-23(18)15-27(3)25(30)17-33-4/h5-6,9-13,18-19,23,29H,14-17H2,1-4H3/t18-,19+,23-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)C(=O)COC)[C@@H](C)CO		chebi:35618		lincs	LSM-7984;	;formula	C25H31N3O6S
chebi:99639				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		InChI=1S/C30H34N2O6S/c1-21-6-5-9-27(16-21)39(35,36)32-18-25(33)19-37-20-29-28(32)15-14-26(38-29)17-30(34)31-24-12-10-23(11-13-24)22-7-3-2-4-8-22/h2-13,16,25-26,28-29,33H,14-15,17-20H2,1H3,(H,31,34)/t25-,26+,28-,29+/m1/s1	LOPBZILAZMWERO-GEEWNISJSA-N	C30H34N2O6S	550.668	CC1=CC(=CC=C1)S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)NC4=CC=C(C=C4)C5=CC=CC=C5)O				lincs	LSM-11018;	;formula	C30H34N2O6S
chebi:100382				LSM-11757		GTRXSASKUSVSHJ-SYZUXVNWSA-N	C30H36N2O6S	InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)28-15-8-7-14-27(28)26-13-6-5-10-23(26)20-38-29(21)18-31(3)39(35,36)25-12-9-11-24(16-25)37-4/h5-16,21-22,29,33H,17-20H2,1-4H3/t21-,22-,29-/m0/s1	552.684	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)OC)[C@@H](C)CO		chebi:35358		lincs	LSM-11757;	;formula	C30H36N2O6S
chebi:68937				(+-)-chartaceone E		660.75150	OC(=O)CCC\\C=C\\C(c1ccccc1)c1c(O)c(C(CCCC(O)=O)\\C=C\\c2ccccc2)c(O)c2C(=O)CC(Oc12)c1ccccc1	(5E)-7-{6-[(1E)-6-carboxy-1-phenylhex-1-en-3-yl]-5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-chromen-8-yl}-7-phenylhept-5-enoic acid	InChI=1S/C41H40O8/c42-32-26-33(29-18-9-3-10-19-29)49-41-37(31(28-16-7-2-8-17-28)21-11-4-12-22-34(43)44)39(47)36(40(48)38(32)41)30(20-13-23-35(45)46)25-24-27-14-5-1-6-15-27/h1-3,5-11,14-19,21,24-25,30-31,33,47-48H,4,12-13,20,22-23,26H2,(H,43,44)(H,45,46)/b21-11+,25-24+	C41H40O8	HAZLNOUWLROAAU-KQFLDCGVSA-N		chebi:35692	chebi:38749		pmid	22050318;	;formula	C41H40O8;	;reaxys	22123629
chebi:55388				disodium acetylide		[Na+].[Na+].[C-]#[C-]	C2Na2	InChI=1S/C2.2Na/c1-2;;/q-2;2*+1	WAJKHNTVDCZXPH-UHFFFAOYSA-N	disodium ethynediide	70.00090		chebi:73478		beilstein	3674825;	;formula	C2Na2
chebi:107774				3-methyl-1-phenyl-5-thieno[2,3-c]pyrazolecarboxylic acid [2-(butylamino)-2-oxoethyl] ester		C19H21N3O3S	BPSBWFCKMLDGLC-UHFFFAOYSA-N	CCCCNC(=O)COC(=O)C1=CC2=C(S1)N(N=C2C)C3=CC=CC=C3	371.455	InChI=1S/C19H21N3O3S/c1-3-4-10-20-17(23)12-25-19(24)16-11-15-13(2)21-22(18(15)26-16)14-8-6-5-7-9-14/h5-9,11H,3-4,10,12H2,1-2H3,(H,20,23)				lincs	LSM-19151;	;formula	C19H21N3O3S
chebi:17197		chebi:7675	chebi:73385	chebi:21941	chebi:13813	chebi:12688		1-alkylglycerone 3-phosphate		O-Alkylglycerone phosphate	O-alkylglycerone phosphates	Alkyl-glycerone 3-phosphate	Dihydroxyacetone phosphate alkyl ether	1-alkylglycerone 3-phosphates	OP(O)(=O)OCC(=O)CO[*]	C3H6O6PR		chebi:22335		kegg	C03715;	;formula	C3H6O6PR
chebi:98257				2-[(3R,6aS,8S,10aS)-1-(cyclopentylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide		QGGFARYSPQJNIH-IVAOSVALSA-N	CN(C)CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2CC3CCCC3)O	C22H41N3O4	411.579	InChI=1S/C22H41N3O4/c1-24(2)11-5-10-23-22(27)12-19-8-9-20-21(29-19)16-28-15-18(26)14-25(20)13-17-6-3-4-7-17/h17-21,26H,3-16H2,1-2H3,(H,23,27)/t18-,19+,20+,21-/m1/s1				lincs	LSM-9636;	;formula	C22H41N3O4
chebi:77589				monoacyl-sn-glycerol 3-phosphate(2-)		[O-]P([O-])(=O)OC[C@@H](CO[*])O[*]	C4H6O7PR	monoacyl-sn-glycero-3-phosphate		chebi:76530		formula	C4H6O7PR
chebi:75424				5-bromo-4-chloro-3-indolyl beta-D-glucoside		408.62900	InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11-,12+,13-,14-/m1/s1	5-bromo-4-chloroindol-3-yl-beta-D-glucopyranoside	5-bromo-4-chloro-3-indolyl beta-glucoside	EINECS 239-603-0	5-bromo-4-chloro-1H-indol-3-yl beta-D-glucopyranoside	X-glucoside	Indoxyl-Glucoside	C14H15BrClNO6	X-Glc	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)Oc1c[nH]c2ccc(Br)c(Cl)c12	OPIFSICVWOWJMJ-LNNRFACYSA-N	(-)-5-bromo-4-chloro-3-indolyl-beta-D-glucoside		chebi:22798		cas	15548-60-4;	;reaxys	1552603;	;formula	C14H15BrClNO6;	;pmid	1725950
chebi:109618				N-[4-[4-[(2-methylphenyl)-oxomethyl]-1-piperazinyl]phenyl]propanamide		C21H25N3O2	351.443	PAUYPTCSCWPZSU-UHFFFAOYSA-N	InChI=1S/C21H25N3O2/c1-3-20(25)22-17-8-10-18(11-9-17)23-12-14-24(15-13-23)21(26)19-7-5-4-6-16(19)2/h4-11H,3,12-15H2,1-2H3,(H,22,25)	CCC(=O)NC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC=CC=C3C				lincs	LSM-21046;	;formula	C21H25N3O2
chebi:8534				Protein L-isoaspartate methyl ester		Protein L-isoaspartate methyl ester	C6H8N2O4R2	COC(=O)[C@H](CC(=O)N[*])NC([*])=O	172.139	Protein L-isoaspartate alpha-methyl ester				kegg	C04311;	;formula	C6H8N2O4R2
chebi:126315				1-[(3aR,4S,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-(4-morpholinyl)ethanone		FVZAMJIWWLWJHV-YJLNNSPDSA-N	InChI=1S/C19H26BrN3O3/c1-21-16-3-2-13(20)10-15(16)19-14(17(21)12-24)4-5-23(19)18(25)11-22-6-8-26-9-7-22/h2-3,10,14,17,19,24H,4-9,11-12H2,1H3/t14-,17+,19-/m0/s1	424.332	C19H26BrN3O3	CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)Br)C(=O)CN4CCOCC4)CO				lincs	LSM-37881;	;formula	C19H26BrN3O3
chebi:115257				N-[(4R,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		484.611	InChI=1S/C22H36N4O6S/c1-15-11-26(21(27)13-24(3)4)16(2)14-32-19-9-8-17(23-33(7,29)30)10-18(19)22(28)25(5)12-20(15)31-6/h8-10,15-16,20,23H,11-14H2,1-7H3/t15-,16+,20+/m0/s1	BDXAOMRZMUOHST-RZQQEMMASA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C	C22H36N4O6S		chebi:24995		lincs	LSM-26714;	;formula	C22H36N4O6S
chebi:118242				2-[(2R,3S,6R)-3-[[anilino(oxo)methyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid		InChI=1S/C15H18N2O5/c18-9-13-12(7-6-11(22-13)8-14(19)20)17-15(21)16-10-4-2-1-3-5-10/h1-7,11-13,18H,8-9H2,(H,19,20)(H2,16,17,21)/t11-,12-,13-/m0/s1	IZNXMLLZVKASMZ-AVGNSLFASA-N	C15H18N2O5	C1=CC=C(C=C1)NC(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)O	306.314				lincs	LSM-29691;	;formula	C15H18N2O5
chebi:72738				phosphatidylserine O-18:0/0:0		InChI=1S/C24H50NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-19-22(26)20-32-34(29,30)33-21-23(25)24(27)28/h22-23,26H,2-21,25H2,1H3,(H,27,28)(H,29,30)/t22-,23+/m1/s1	1-octadecyl-glycero-3-phosphoserine	C24H50NO8P	PS(O-18:0/0:0)	[H][C@@](O)(COCCCCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@H](N)C(O)=O	511.62950	LLZPQHOZAQNDCM-PKTZIBPZSA-N	PS O-18:0/0:0	O-{hydroxy[(2R)-2-hydroxy-3-(octadecyloxy)propoxy]phosphoryl}-L-serine	phosphatidylserine(O-18:0/0:0)		chebi:35766		pmid	22882828;	;formula	C24H50NO8P;	;lipid_maps_instance	LMGP03060002
chebi:127734				[(8S,9S,10R)-6-(4-oxanylmethyl)-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		421.576	RJZMBPWJQGQEHM-ZNZIZOMTSA-N	InChI=1S/C26H35N3O2/c30-19-25-26(22-7-5-21(6-8-22)23-4-3-11-27-16-23)24-18-28(12-1-2-13-29(24)25)17-20-9-14-31-15-10-20/h3-8,11,16,20,24-26,30H,1-2,9-10,12-15,17-19H2/t24-,25+,26+/m1/s1	C1CCN2[C@H](CN(C1)CC3CCOCC3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CN=CC=C5	C26H35N3O2				lincs	LSM-39291;	;formula	C26H35N3O2
chebi:97622				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C28H27N3O7	PHEIPYKARIAFSI-ZPNKKQCCSA-N	517.531	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CN=CC=C6	InChI=1S/C28H27N3O7/c32-14-25-27-21(10-19(37-25)11-26(33)30-13-16-2-1-7-29-12-16)20-9-18(4-6-22(20)38-27)31-28(34)17-3-5-23-24(8-17)36-15-35-23/h1-9,12,19,21,25,27,32H,10-11,13-15H2,(H,30,33)(H,31,34)/t19-,21+,25+,27-/m1/s1				lincs	LSM-9001;	;formula	C28H27N3O7
chebi:88123				(R)-12-hydroxysqualene		(6E,10E,12R,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-ol	426.719	hydroxysqualene	C30H50O	InChI=1S/C30H50O/c1-24(2)13-9-15-26(5)17-11-19-28(7)21-22-30(31)23-29(8)20-12-18-27(6)16-10-14-25(3)4/h13-14,17-18,21,23,30-31H,9-12,15-16,19-20,22H2,1-8H3/b26-17+,27-18+,28-21+,29-23+/t30-/m1/s1	(12R)-hydroxysqualene	IBTBZLYRNUPSAW-HWKIJRFISA-N	C(/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)[C@H](/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)O		chebi:35681		pmid	26258173;	;metacyc	CPD-18508;	;formula	C30H50O;	;reaxys	7256007
chebi:98632				3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide		427.492	C19H26FN3O5S	BAJOMULNWMTCGT-NXHRZFHOSA-N	CN1CCN(CC1)C(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	InChI=1S/C19H26FN3O5S/c1-22-7-9-23(10-8-22)19(25)12-15-5-6-17(18(13-24)28-15)21-29(26,27)16-4-2-3-14(20)11-16/h2-6,11,15,17-18,21,24H,7-10,12-13H2,1H3/t15-,17-,18+/m1/s1		chebi:35358		lincs	LSM-10011;	;formula	C19H26FN3O5S
chebi:106844				1-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		C29H45N5O6	559.699	InChI=1S/C29H45N5O6/c1-18-15-34(19(2)17-35)28(36)24-14-23(30-29(37)31-27-21(4)32-40-22(27)5)11-12-25(24)39-20(3)10-8-9-13-38-26(18)16-33(6)7/h11-12,14,18-20,26,35H,8-10,13,15-17H2,1-7H3,(H2,30,31,37)/t18-,19+,20+,26+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C	YDWJBUOXSRVMJV-NXHWOCBTSA-N		chebi:24995		lincs	LSM-18199;	;formula	C29H45N5O6
chebi:4994				Febrifugine		FWVHWDSCPKXMDB-LSDHHAIUSA-N	InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m0/s1	C16H19N3O3	Febrifugine	301.341	O[C@@H]1CCCN[C@H]1CC(=O)Cn1cnc2ccccc2c1=O				cas	24159-07-7;	;kegg	C10677;	;knapsack	C00002160;	;formula	C16H19N3O3
chebi:94788				(3S)-3,6-diamino-N-[(3S,9S,12S,15S)-3-[(4S,6R)-2-amino-4-hydroxy-1,4,5,6-tetrahydropyrimidin-6-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]hexanamide		InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/t10-,11+,12-,14-,15-,17-,18-/m0/s1	C1[C@@H](NC(=N[C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(=CNC(=O)N)C(=O)N2)CO)CO)NC(=O)C[C@H](CCCN)N	GXFAIFRPOKBQRV-XYMATORPSA-N	685.691	C25H43N13O10		chebi:16670		lincs	LSM-5937;	;formula	C25H43N13O10
chebi:2788				apraclonidine		Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1	2,6-dichloro-N(1)-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine	apraclonidinum	4-Aminoclonidine	InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)	apraclonidine	IEJXVRYNEISIKR-UHFFFAOYSA-N	C9H10Cl2N4	245.10900	apraclonidina		chebi:23697		wikipedia	Apraclonidine;	;beilstein	5436106;	;kegg	C07668	D07461;	;formula	C9H10Cl2N4;	;patent	US4517199;	;cas	66711-21-5;	;drugbank	DB00964
chebi:119710				N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide		504.579	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3OC)O[C@@H]1CN(C)C(=O)C4=CN=CC=C4)[C@H](C)CO	DLWWRBINVHEARI-MPCDZSKCSA-N	C28H32N4O5	InChI=1S/C28H32N4O5/c1-18-15-32(19(2)17-33)28(35)23-12-21(22-9-5-6-10-24(22)36-4)14-30-26(23)37-25(18)16-31(3)27(34)20-8-7-11-29-13-20/h5-14,18-19,25,33H,15-17H2,1-4H3/t18-,19-,25-/m1/s1				lincs	LSM-31155;	;formula	C28H32N4O5
chebi:96721				(2S)-4-[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-3-butyn-2-ol		InChI=1S/C32H38N2O5S/c1-23-19-34(24(2)22-35)40(37,38)32-17-14-26(11-10-25(3)36)18-30(32)39-31(23)21-33(4)20-27-12-15-29(16-13-27)28-8-6-5-7-9-28/h5-9,12-18,23-25,31,35-36H,19-22H2,1-4H3/t23-,24-,25-,31-/m0/s1	562.722	AXBJPSYRCLUHNL-OSYMNAPVSA-N	C32H38N2O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#C[C@H](C)O)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO				lincs	LSM-8100;	;formula	C32H38N2O5S
chebi:33538				hydroxidooxidosulfate(1-)		65.07274	InChI=1S/H2O2S/c1-3-2/h1-2H/p-1	(hydroxythio)oxidanide	HRKQOINLCJTGBK-UHFFFAOYSA-M	hydroxidooxidosulfate(1-)	[H]OS[O-]	HO2S				gmelin	323188;	;formula	HO2S
chebi:130017				[(1S,2aR,8bR)-2-(benzenesulfonyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		C18H20N2O3S	CN1C[C@H]2[C@H]([C@H](N2S(=O)(=O)C3=CC=CC=C3)CO)C4=CC=CC=C41	344.430	InChI=1S/C18H20N2O3S/c1-19-11-16-18(14-9-5-6-10-15(14)19)17(12-21)20(16)24(22,23)13-7-3-2-4-8-13/h2-10,16-18,21H,11-12H2,1H3/t16-,17+,18+/m0/s1	MGMULPPYCMIXAA-RCCFBDPRSA-N				lincs	LSM-41568;	;formula	C18H20N2O3S
chebi:129826				[(3aS,4S,9bS)-1-(2-fluorophenyl)sulfonyl-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		InChI=1S/C26H27FN2O4S/c1-28-23-11-10-18(17-6-5-7-19(14-17)33-2)15-21(23)26-20(24(28)16-30)12-13-29(26)34(31,32)25-9-4-3-8-22(25)27/h3-11,14-15,20,24,26,30H,12-13,16H2,1-2H3/t20-,24+,26-/m0/s1	C26H27FN2O4S	CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC(=CC=C4)OC)S(=O)(=O)C5=CC=CC=C5F)CO	482.569	OQGGSWBKNXINQW-KHMOSXFSSA-N				lincs	LSM-41377;	;formula	C26H27FN2O4S
chebi:124235				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide		QQQKJHRAECATSB-KERYWQKISA-N	C31H43N3O5	537.691	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO	InChI=1S/C31H43N3O5/c1-21-17-34(22(2)20-35)31(37)27-16-25(32-30(36)24-8-6-5-7-9-24)12-15-28(27)39-29(21)19-33(3)18-23-10-13-26(38-4)14-11-23/h10-16,21-22,24,29,35H,5-9,17-20H2,1-4H3,(H,32,36)/t21-,22+,29-/m0/s1				lincs	LSM-35677;	;formula	C31H43N3O5
chebi:29180		chebi:15187	chebi:10690		tRNA(Thr)		C10H17O10PR2(C5H8O6PR)n	threonine tRNA	tRNA(Thr)	transfer RNA-Thr		chebi:17843		kegg	C01651;	;formula	C10H17O10PR2(C5H8O6PR)n
chebi:98937				2-[(3R,6aR,8S,10aR)-1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		C31H34N2O6	C1C[C@@H]2[C@H](COC[C@@H](CN2CC3=CC4=C(C=C3)OCO4)O)O[C@@H]1CC(=O)NC5=CC=C(C=C5)C6=CC=CC=C6	OJBHRHOQEWVARJ-BXAWWBQVSA-N	InChI=1S/C31H34N2O6/c34-25-17-33(16-21-6-13-28-29(14-21)38-20-37-28)27-12-11-26(39-30(27)19-36-18-25)15-31(35)32-24-9-7-23(8-10-24)22-4-2-1-3-5-22/h1-10,13-14,25-27,30,34H,11-12,15-20H2,(H,32,35)/t25-,26+,27-,30+/m1/s1	530.613				lincs	LSM-10316;	;formula	C31H34N2O6
chebi:68075				chrysogedone B		InChI=1S/C10H15NO3/c1-2-3-9(13)7-4-5-10(14)11-8(7)6-12/h4-5,9,12-13H,2-3,6H2,1H3,(H,11,14)/t9-/m0/s1	197.23100	CCC[C@H](O)c1ccc(=O)[nH]c1CO	5-[(1S)-1-hydroxybutyl]-6-(hydroxymethyl)pyridin-2(1H)-one	FNQPTDUMOGZQBY-VIFPVBQESA-N	C10H15NO3		chebi:15734	chebi:35681		pmid	21381678;	;formula	C10H15NO3;	;reaxys	21559823
chebi:81560				Resolvin E2		5S,18R-Dihydroxy-6E,8Z,11Z,14Z,16E-eicosapentaenoic acid	KPRHYAOSTOHNQA-NNQKPOSRSA-N	334.44980	C20H30O4	CC[C@@H](O)\\C=C\\C=C/C\\C=C/C\\C=C/C=C/[C@@H](O)CCCC(O)=O	InChI=1S/C20H30O4/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(22)16-13-17-20(23)24/h3-4,7-12,14-15,18-19,21-22H,2,5-6,13,16-17H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1		chebi:132120		kegg	C18173;	;formula	C20H30O4
chebi:109638				2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-(2-chlorophenyl)methyl]-3-chloro-N-(2-hydroxyethyl)anilino]ethanol		553.906	C1=CC=C(C(=C1)C(C2=C(C=C(C=C2)N(CCO)CCO)Cl)C3=C(C=C(C=C3)N(CCO)CCO)Cl)Cl	VLCFEOVOOOOSGK-UHFFFAOYSA-N	C27H31Cl3N2O4	InChI=1S/C27H31Cl3N2O4/c28-24-4-2-1-3-21(24)27(22-7-5-19(17-25(22)29)31(9-13-33)10-14-34)23-8-6-20(18-26(23)30)32(11-15-35)12-16-36/h1-8,17-18,27,33-36H,9-16H2				lincs	LSM-21066;	;formula	C27H31Cl3N2O4
chebi:95702				N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		529.650	InChI=1S/C27H35N3O6S/c1-6-7-8-10-21-13-24-26(28-15-21)36-25(19(2)16-30(27(24)32)20(3)18-31)17-29(4)37(33,34)23-12-9-11-22(14-23)35-5/h9,11-15,19-20,25,31H,6-7,16-18H2,1-5H3/t19-,20-,25+/m0/s1	C27H35N3O6S	LMGISOPGJGQDCH-ZYLNGJIFSA-N	CCCC#CC1=CC2=C(N=C1)O[C@@H]([C@H](CN(C2=O)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC(=C3)OC		chebi:35358		lincs	LSM-7081;	;formula	C27H35N3O6S
chebi:81239				Cinncassiol C1		380.43210	BKRBOORGXGTRIL-VYBQUAJNSA-N	C[C@@H](CO)C1=CC(=O)[C@]2(C)C[C@]3(O)O[C@@]4([C@H](O)[C@@H](C)CC[C@]24O)C(=O)[C@]13C	InChI=1S/C20H28O7/c1-10-5-6-18(25)16(3)9-19(26)17(4,12(7-13(16)22)11(2)8-21)15(24)20(18,27-19)14(10)23/h7,10-11,14,21,23,25-26H,5-6,8-9H2,1-4H3/t10-,11-,14+,16?,17-,18-,19-,20-/m0/s1	C20H28O7				kegg	C17643;	;formula	C20H28O7
chebi:161680		chebi:2960	chebi:41008		aztreonam		(Z,)-2-((((2-Amino-4-thiazolyl)(((2S,3S,)-2-methyl-4-oxo-1-sulfo-3-azetidinyl)carbamoyl)methylene)amino)oxy)-2-methylpropionic acid	Primbactam	C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\\c2csc([NH3+])n2)C(=O)N1S([O-])(=O)=O	InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1	aztreonamum	435.43300	(2S,3S)-3-{(2Z)-2-(2-ammonio-1,3-thiazol-4-yl)-2-[(2-carboxypropan-2-yloxy)imino]acetamido}-2-methyl-4-oxoazetidine-1-sulfonate	aztreonam	C13H17N5O8S2	WZPBZJONDBGPKJ-VEHQQRBSSA-N	Azactam		chebi:50695		wikipedia	Aztreonam;	;beilstein	3577211;	;pdbechem	AZR;	;kegg	C06840	D00240;	;formula	C13H17N5O8S2	435.43300;	;drugbank	DB00355;	;cas	78110-38-0;	;patent	NL8100571;	;pmid	24369293	25295210	15123864	24176390	25049240	1384868	25091537	24119095;	;reaxys	3577211
chebi:41005		chebi:37717	chebi:41000		beta-D-fructopyranose		BETA-D-FRUCTOPYRANOSE	beta-D-fructopyranose	180.15588	InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1	C6H12O6	OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	LKDRXBCSQODPBY-ARQDHWQXSA-N		chebi:37714		cas	7660-25-5;	;pdbechem	BDF;	;gmelin	1007082;	;formula	180.15588	C6H12O6;	;pdb	3OAY;	;beilstein	1423189;	;drugbank	DB02561;	;reaxys	1423189;	;pmid	20852065	16038890	12477047
chebi:73935				2-chloroacrylate		2-chloroprop-2-enoate	InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)/p-1	[O-]C(=O)C(Cl)=C	105.50000	2-chloroacrylate	alpha-chloroacrylate	C3H2ClO2	SZTBMYHIYNGYIA-UHFFFAOYSA-M		chebi:35757		reaxys	3661137;	;formula	C3H2ClO2;	;pmid	15781461
chebi:61905				short-chain fatty acyl-CoA		SCFA-coenzyme A	short-chain fatty acyl-coenzyme As	SCFA-CoA	short-chain fatty acyl-coenzyme A	SCFA-coenzyme As	SCFA-CoAs	short-chain fatty acyl-CoAs		chebi:37554		pmid	20376488	20429031	20371198
chebi:65278				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-\{alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->6)\}-beta-D-Galp-(1->4)-beta-D-Glcp		6-deoxy-alpha-L-galactosyl-(1->2)-beta-D-galactosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->3)-{6-deoxy-alpha-L-galactosyl-[beta-D-galactosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucosyl-(1->6)}-beta-D-galactosyl-(1->4)-beta-D-glucose	InChI=1S/C52H88N2O39/c1-11-23(62)29(68)35(74)48(80-11)91-42-22(54-14(4)61)46(86-19(9-59)40(42)89-50-37(76)31(70)25(64)15(5-55)84-50)79-10-20-28(67)43(38(77)51(87-20)88-39-18(8-58)82-45(78)34(73)33(39)72)92-47-21(53-13(3)60)41(27(66)17(7-57)83-47)90-52-44(32(71)26(65)16(6-56)85-52)93-49-36(75)30(69)24(63)12(2)81-49/h11-12,15-52,55-59,62-78H,5-10H2,1-4H3,(H,53,60)(H,54,61)/t11-,12-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,39+,40+,41+,42+,43-,44+,45+,46+,47-,48-,49-,50-,51-,52-/m0/s1	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucosyl-{alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucosyl-(1->6)}-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucose	1365.24510	C52H88N2O39	Fucalpha1-2Galbeta1-3GlcNAcbeta1-3[Galbeta1-4(Fucalpha1-3)GlcNAcbeta1-6]Galbeta1-4Glc	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-{alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)}-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O	VAOYDISGFKDTAC-IYWMIPTCSA-N	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-{6-deoxy-alpha-L-galactopyranosyl-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)}-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose				pmid	19443021;	;formula	C52H88N2O39
chebi:77260				5-methoxy-2-\{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl\}-1H-benzimidazole		SUBDBMMJDZJVOS-UHFFFAOYSA-N	COc1ccc2[nH]c(nc2c1)S(=O)Cc1ncc(C)c(OC)c1C	5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole	C17H19N3O3S	InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)	345.41600		chebi:35618		cas	73590-58-6;	;kegg	D00455	C07324;	;formula	C17H19N3O3S
chebi:118991				N-[(2R,3R,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-1-phenylmethanesulfonamide		InChI=1S/C15H24N2O4S/c16-9-8-13-6-7-14(15(10-18)21-13)17-22(19,20)11-12-4-2-1-3-5-12/h1-5,13-15,17-18H,6-11,16H2/t13-,14-,15+/m1/s1	C1C[C@H]([C@@H](O[C@H]1CCN)CO)NS(=O)(=O)CC2=CC=CC=C2	MDKMCQYBVAECJP-KFWWJZLASA-N	C15H24N2O4S	328.429				lincs	LSM-30440;	;formula	C15H24N2O4S
chebi:8352				Pradimicinone I		C28H23NO11	MXDWXJYFRRURMW-BCGWSGGWSA-N	549.483	COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O)c5cc(C)c(C(=O)NC(C)C(O)=O)c(O)c5-c4c(O)c3C(=O)c2c1	InChI=1S/C28H23NO11/c1-8-4-11-18(25(35)16(8)27(37)29-9(2)28(38)39)19-13(24(34)23(11)33)7-14-20(26(19)36)22(32)12-5-10(40-3)6-15(30)17(12)21(14)31/h4-7,9,23-24,30,33-36H,1-3H3,(H,29,37)(H,38,39)/t9?,23-,24-/m0/s1	Pradimicinone I		chebi:25830		kegg	C06777;	;knapsack	C00016803;	;formula	C28H23NO11
chebi:53332				poly(diacetylene) macromolecule		poly(diacetylene)	polydiacetylene	poly(diacetylene)s	(C4R2)n	polydiacetylenes				formula	(C4R2)n
chebi:125474				4-[3-(dimethylamino)propylamino]phenol		CN(C)CCCNC1=CC=C(C=C1)O	InChI=1S/C11H18N2O/c1-13(2)9-3-8-12-10-4-6-11(14)7-5-10/h4-7,12,14H,3,8-9H2,1-2H3	HOTWTRJOWNHOEH-UHFFFAOYSA-N	194.274	C11H18N2O		chebi:18000		lincs	LSM-36970;	;formula	C11H18N2O
chebi:86662				lignin cw compound-100		532.194461844	InChI=1S/C27H32O11/c1-15(35-17(3)29)20-8-10-22(11-9-20)38-25(14-34-16(2)28)26(36-18(4)30)21-12-23(32-6)27(37-19(5)31)24(13-21)33-7/h8-13,15,25-26H,14H2,1-7H3	CC(C1=CC=C(C=C1)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC(C)=O	JOUUMQRHSWWUHM-UHFFFAOYSA-N	C27H32O11				formula	C27H32O11
chebi:113800				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide		XTYMFXBEGHIJAG-MVOZIGHISA-N	530.744	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H]1CN(C)CC3CCCCC3)[C@H](C)CO	InChI=1S/C30H50N4O4/c1-22-18-34(23(2)21-35)30(37)17-25-16-26(31-29(36)12-9-15-32(3)4)13-14-27(25)38-28(22)20-33(5)19-24-10-7-6-8-11-24/h13-14,16,22-24,28,35H,6-12,15,17-21H2,1-5H3,(H,31,36)/t22-,23-,28-/m1/s1	C30H50N4O4				lincs	LSM-25232;	;formula	C30H50N4O4
chebi:88009				3,7-diamino-5-phenylphenazin-5-ium		InChI=1S/C18H14N4/c19-12-6-8-15-17(10-12)22(14-4-2-1-3-5-14)18-11-13(20)7-9-16(18)21-15/h1-11H,(H3,19,20)/p+1	3,7-diamino-5-phenylphenazin-5-ium	287.339	[N+]1(=C2C(=NC3=C1C=C(C=C3)N)C=CC(=C2)N)C4=CC=CC=C4	GCJIBOGVEKFXNS-UHFFFAOYSA-O	C18H15N4				wikipedia	Safranin;	;formula	C18H15N4
chebi:123068				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		COCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)OC	DSSRCRDYJCNLRE-UYLMIGBBSA-N	485.531	InChI=1S/C25H31N3O7/c1-32-10-9-26-23(30)13-18-12-20-19-11-16(5-8-21(19)35-24(20)22(14-29)34-18)28-25(31)27-15-3-6-17(33-2)7-4-15/h3-8,11,18,20,22,24,29H,9-10,12-14H2,1-2H3,(H,26,30)(H2,27,28,31)/t18-,20-,22-,24+/m0/s1	C25H31N3O7				lincs	LSM-34511;	;formula	C25H31N3O7
chebi:79672				4beta,5beta-Epoxypregnane-3,20-dione		C21H30O3	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@]45O[C@H]4C(=O)CC[C@]5(C)[C@H]3CC[C@]12C	AHUAGQAMTIBPDR-JFYOIKPISA-N	InChI=1S/C21H30O3/c1-12(22)14-4-5-15-13-6-11-21-18(24-21)17(23)8-10-20(21,3)16(13)7-9-19(14,15)2/h13-16,18H,4-11H2,1-3H3/t13-,14+,15-,16-,18-,19+,20+,21-/m0/s1	330.46110				kegg	C15154;	;formula	C21H30O3
chebi:91962				2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-ylamino)-1-piperidinyl]ethanone		InChI=1S/C20H21BrN4O2/c21-15-3-1-13(2-4-15)19(26)20(27)25-9-7-16(8-10-25)23-17-5-6-18-14(11-17)12-22-24-18/h1-6,11-12,16,19,23,26H,7-10H2,(H,22,24)	429.311	C20H21BrN4O2	NQYWUAZXGFMIIN-UHFFFAOYSA-N	C1CN(CCC1NC2=CC3=C(C=C2)NN=C3)C(=O)C(C4=CC=C(C=C4)Br)O		chebi:22160		lincs	LSM-1916;	;formula	C20H21BrN4O2
chebi:27273				vanadic acid		InChI=1S/3H2O.O.V/h3*1H2;;/q;;;;+3/p-3	trihydroxidooxidovanadium	WQEVDHBJGNOKKO-UHFFFAOYSA-K	trihydrogen(tetraoxidovanadate)	[VO(OH)3]	H3VO4	H3O4V	Vanadiumsaeure	[H]O[V](=O)(O[H])O[H]	117.96292				gmelin	82029;	;formula	H3O4V
chebi:31394				Chlormadinone acetate		404.928	QMBJSIBWORFWQT-DFXBJWIESA-N	C23H29ClO4	Chlormadinone acetate	InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1	CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O				cas	302-22-7;	;kegg	D01299	C12729;	;formula	C23H29ClO4
chebi:75334				2-(benzoylamino)-4-nitrobenzoic acid		C14H10N2O5	GLIMMXWHTYHCJS-UHFFFAOYSA-N	2-benzamido-4-nitrobenzoic acid	InChI=1S/C14H10N2O5/c17-13(9-4-2-1-3-5-9)15-12-8-10(16(20)21)6-7-11(12)14(18)19/h1-8H,(H,15,17)(H,18,19)	286.23960	2-benzoylamino-4-nitro-benzoesaeure	N-benzoyl-4-nitroanthranilsaeure	2-(benzoylamino)-4-nitrobenzoic acid	OC(=O)c1ccc(cc1NC(=O)c1ccccc1)[N+]([O-])=O		chebi:25553	chebi:22702		reaxys	2817255;	;formula	C14H10N2O5
chebi:130382				(1R)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(2-thiazolylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		521.608	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)CC5=NC=CS5)C(=O)NC6=CC(=CC=C6)F)CO	C27H28FN5O3S	InChI=1S/C27H28FN5O3S/c1-31-21-11-19(36-2)6-7-20(21)24-25(31)22(13-34)33(26(35)30-18-5-3-4-17(28)10-18)16-27(24)14-32(15-27)12-23-29-8-9-37-23/h3-11,22,34H,12-16H2,1-2H3,(H,30,35)/t22-/m0/s1	HAMKAMUMLNLHFC-QFIPXVFZSA-N				lincs	LSM-41931;	;formula	C27H28FN5O3S
chebi:92307				LSM-2372		HRLYAAABGFNEGU-UHFFFAOYSA-N	377.865	C18H17ClFN3OS	CC1=CC(=C(N1C2=C(C=C(C=C2)Cl)F)C)C=C3C(=O)N(C(=NC)S3)C	InChI=1S/C18H17ClFN3OS/c1-10-7-12(8-16-17(24)22(4)18(21-3)25-16)11(2)23(10)15-6-5-13(19)9-14(15)20/h5-9H,1-4H3				lincs	LSM-2372;	;formula	C18H17ClFN3OS
chebi:52414				p-azaxylylene		aza-p-xylylenes	p-azaxylylenes	aza-p-xylylene	aza-para-xylylenes	aza-para-xylylene		chebi:52412		
chebi:81245				Vulpecholate		C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C	InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23-,24+/m1/s1	GYUVAHWOVINGNE-RMVWDZDYSA-N	C24H40O5	1alpha,3alpha,7alpha-Trihydroxy-5beta-cholan-24-oic acid	Vulpecholic acid	408.57140				cas	107368-95-6;	;kegg	C17650;	;formula	C24H40O5
chebi:79985				flavanone 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucoside]		C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O	NGCDNNXVUMHGTD-UJZKHPIGSA-N	548.53580	InChI=1S/C27H32O12/c1-12-20(30)22(32)24(34)26(35-12)39-25-23(33)21(31)19(11-28)38-27(25)36-14-7-8-15-16(29)10-17(37-18(15)9-14)13-5-3-2-4-6-13/h2-9,12,17,19-28,30-34H,10-11H2,1H3/t12-,17?,19+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1	flavanone 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucoside]	4-oxo-2-phenyl-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	C27H32O12		chebi:72730		kegg	C15579;	;formula	C27H32O12
chebi:28427		chebi:22602	chebi:2797		arabinoxylan		C40H64O32	1056.91700	Arabinoxylan		chebi:22603		cas	9040-27-1;	;kegg	C01889;	;pmid	21535740	16659029	21615152;	;formula	C40H64O32
chebi:106924				N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)C	C30H45N3O6S	InChI=1S/C30H45N3O6S/c1-21-10-13-26(14-11-21)40(36,37)31-25-12-15-28-27(17-25)30(35)33(23(3)20-34)18-22(2)29(19-32(5)6)38-16-8-7-9-24(4)39-28/h10-15,17,22-24,29,31,34H,7-9,16,18-20H2,1-6H3/t22-,23+,24-,29-/m1/s1	575.762	PRCUBQSECBZBSK-CDLOMYRSSA-N		chebi:24995		lincs	LSM-18278;	;formula	C30H45N3O6S
chebi:75706				peonidin 3-O-(6-O-(Z)-4-coumaroyl-beta-D-glucoside)		peonidin-3-O-(6-O-cis-p-coumaryl-beta-D-glucoside)	COc1cc(ccc1O)-c1[o+]c2cc(O)cc(O)c2cc1O[C@@H]1O[C@H](COC(=O)\\C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	609.55420	InChI=1S/C31H28O13/c1-40-23-10-16(5-8-20(23)34)30-24(13-19-21(35)11-18(33)12-22(19)42-30)43-31-29(39)28(38)27(37)25(44-31)14-41-26(36)9-4-15-2-6-17(32)7-3-15/h2-13,25,27-29,31,37-39H,14H2,1H3,(H3-,32,33,34,35,36)/p+1/t25-,27-,28+,29-,31-/m1/s1	C31H29O13	MFHMTMFSFNMTFQ-GVFKUQRYSA-O	5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenium-3-yl 6-O-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside		chebi:35618	chebi:22798	chebi:36087		reaxys	9604757;	;formula	C31H29O13
chebi:110194				1-[4-[[(2S,4S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-1-propanone		ITVGXXMINPYUHD-YEQDQGAISA-N	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2[C@H](C([C@H](O[C@H]2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O	InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22?,23+,24-,25+,26?,27-,28+/m0/s1	612.578	C28H36O15				lincs	LSM-21641;	;formula	C28H36O15
chebi:30320		chebi:15233	chebi:26951		thioacetate		Thioacetat	75.11062	InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)/p-1	DUYAAUVXQSMXQP-UHFFFAOYSA-M	thioacetate	C2H3OS	ethanethioate	CC([S-])=O				beilstein	1848542	3903387;	;cas	29632-72-2;	;gmelin	323277;	;formula	C2H3OS
chebi:27719		chebi:21154	chebi:5215		GDP-4-dehydro-6-deoxy-L-mannose		GDP-4-oxo-6-deoxy-L-mannose	587.32604	C16H23N5O15P2	GDP-4-oxo-L-rhamnose	GDP-4-dehydro-6-deoxy-L-mannose	C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@H](O)C1=O	PNHLMHWWFOPQLK-OSLYQTMWSA-N	guanosine 5'-[3-(6-deoxy-L-lyxo-hexopyranosyl-4-ulose) dihydrogen diphosphate]	InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,8+,9+,10+,11+,14+,15?/m0/s1				kegg	C05344;	;formula	C16H23N5O15P2
chebi:127632				1-[(1R)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone		InChI=1S/C24H35N3O5S/c1-5-7-21(29)27-16-24(10-12-26(13-11-24)33(30,31)6-2)22-18-9-8-17(32-4)14-19(18)25(3)23(22)20(27)15-28/h8-9,14,20,28H,5-7,10-13,15-16H2,1-4H3/t20-/m0/s1	MJMXLJSDDFUPOG-FQEVSTJZSA-N	C24H35N3O5S	477.619	CCCC(=O)N1CC2(CCN(CC2)S(=O)(=O)CC)C3=C([C@@H]1CO)N(C4=C3C=CC(=C4)OC)C				lincs	LSM-39189;	;formula	C24H35N3O5S
chebi:119894				N-(4-tert-butylphenyl)-2-[4-(1-imidazolyl)phenoxy]acetamide		InChI=1S/C21H23N3O2/c1-21(2,3)16-4-6-17(7-5-16)23-20(25)14-26-19-10-8-18(9-11-19)24-13-12-22-15-24/h4-13,15H,14H2,1-3H3,(H,23,25)	NZFCFDWXPKNCBN-UHFFFAOYSA-N	C21H23N3O2	CC(C)(C)C1=CC=C(C=C1)NC(=O)COC2=CC=C(C=C2)N3C=CN=C3	349.427				lincs	LSM-31338;	;formula	C21H23N3O2
chebi:85153				methyl 3,4-dicaffeoylquinate		COC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)\\C=C\\c2ccc(O)c(OC)c2)[C@@H](C1)OC(=O)\\C=C\\c1ccc(O)c(O)c1	methyl 3-caffeoyl-4-feruloylquinate	InChI=1S/C27H28O12/c1-36-21-12-16(4-8-18(21)29)6-10-24(33)39-25-20(31)13-27(35,26(34)37-2)14-22(25)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h3-12,20,22,25,28-31,35H,13-14H2,1-2H3/b9-5+,10-6+/t20-,22-,25+,27-/m1/s1	RTLCSWCXZWROFK-XKHJDCLGSA-N	544.50400	methyl (1R,3R,4S,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate	C27H28O12		chebi:65331	chebi:26493	chebi:25248		hmdb	HMDB37093;	;reaxys	21817159;	;formula	C27H28O12;	;pmid	25172103
chebi:90098				(2S,4R)-rose oxide		(2S,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran	C1CO[C@@](C[C@@H]1C)(C=C(C)C)[H]	cis-(-)-rose oxide	(-)-(2S,4R)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran	(2S,4R)-(-)-4-methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran	(-)-cis-rose oxide	154.250	CZCBTSFUTPZVKJ-NXEZZACHSA-N	C10H18O	(2S,4R)-4-methyl-2-(2-methyl-1-propenyl)tetrahydro-2H-pyran	InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10-/m1/s1		chebi:90075		cas	3033-23-6;	;reaxys	2464;	;formula	C10H18O;	;pmid	18247534	25911965
chebi:32133				Sivelestat sodium hydrate		Elaspol (TN)	C20H21N2O7S.4H2O.Na	Sivelestat sodium hydrate				cas	201677-61-4;	;kegg	D01918;	;formula	C20H21N2O7S.4H2O.Na
chebi:113786				N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide		C24H32FN3O5S	493.593	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H]1CN(C)C)[C@H](C)CO	VCRKNKMPQDEVAF-YGKZAACZSA-N	InChI=1S/C24H32FN3O5S/c1-16-13-28(17(2)15-29)24(30)12-18-11-20(7-10-22(18)33-23(16)14-27(3)4)26-34(31,32)21-8-5-19(25)6-9-21/h5-11,16-17,23,26,29H,12-15H2,1-4H3/t16-,17+,23+/m0/s1		chebi:35358		lincs	LSM-25218;	;formula	C24H32FN3O5S
chebi:114811				5-amino-1-[2-(3-chlorophenyl)-3,4-dimethyl-7-pyrazolo[3,4-d]pyridazinyl]-4-pyrazolecarbonitrile		XSRKAFTZNYRSSC-UHFFFAOYSA-N	364.792	C17H13ClN8	CC1=C2C(=NN=C(C2=NN1C3=CC(=CC=C3)Cl)N4C(=C(C=N4)C#N)N)C	InChI=1S/C17H13ClN8/c1-9-14-10(2)25(13-5-3-4-12(18)6-13)24-15(14)17(23-22-9)26-16(20)11(7-19)8-21-26/h3-6,8H,20H2,1-2H3				lincs	LSM-26273;	;formula	C17H13ClN8
chebi:53053				1-chloro-2,4,6-trinitrobenzene		2-chloro-1,3,5-trinitrobenzene	Picryl chloride	Trinitrochlorobenzene	247.55000	HJRJRUMKQCMYDL-UHFFFAOYSA-N	Tncb	[O-][N+](=O)c1cc(c(Cl)c(c1)[N+]([O-])=O)[N+]([O-])=O	2,4,6-Trinitrochlorobenzene	2-Chloro-1,3,5-trinitrobenzene	C6H2ClN3O6	1-Chloro-2,4,6-trinitrobenzene	InChI=1S/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H	2,4,6-Trinitro-1-chlorobenzene	TNCB				wikipedia	Picryl_chloride;	;cas	88-88-0;	;formula	C6H2ClN3O6;	;gmelin	241377;	;beilstein	1588666;	;pmid	14112263	23661987	12809997	11168631	22834538	22289731	19870667	16675348	23106683	3918942	12631250	9326394	21986191	21664903	23149290	15696100	7843258;	;reaxys	1588666
chebi:17585		chebi:19791	chebi:1288	chebi:11490		trans-hexadec-2-enal		C16H30O	InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h14-16H,2-13H2,1H3/b15-14+	2-trans-Hexadecenal	[H]C(=O)\\C=C\\CCCCCCCCCCCCC	238.40880	KLJFYXOVGVXZKT-CCEZHUSRSA-N	(2E)-hexadec-2-enal	2-trans-hexadecenal		chebi:51688	chebi:84588	chebi:24547		kegg	C02788	C06123;	;formula	C16H30O;	;lipid_maps_instance	LMFA06000089
chebi:78375				N(5)-phenyl-L-glutamine zwitterion		InChI=1S/C11H14N2O3/c12-9(11(15)16)6-7-10(14)13-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1	(2S)-2-azaniumyl-5-anilino-5-oxopentanoate	N(5)-phenyl-L-glutamine	C11H14N2O3	[NH3+][C@@H](CCC(=O)Nc1ccccc1)C([O-])=O	VMNRUJGOLBSEPK-VIFPVBQESA-N	222.24050				metacyc	CPD-15475;	;formula	C11H14N2O3;	;pmid	23893114
chebi:111548				1-[[(2R,3S)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		GIKJWVQVMSIYNX-YRNRMSPPSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	C22H36N4O4	420.546	InChI=1S/C22H36N4O4/c1-14(2)23-22(29)25(7)12-20-15(3)11-26(16(4)13-27)21(28)18-10-17(24(5)6)8-9-19(18)30-20/h8-10,14-16,20,27H,11-13H2,1-7H3,(H,23,29)/t15-,16+,20-/m0/s1		chebi:23665		lincs	LSM-22962;	;formula	C22H36N4O4
chebi:98469				LSM-9848		C31H38N2O4	InChI=1S/C31H38N2O4/c1-22-17-33(23(2)20-34)31(35)29-15-8-7-14-28(29)27-13-6-5-11-25(27)21-37-30(22)19-32(3)18-24-10-9-12-26(16-24)36-4/h5-16,22-23,30,34H,17-21H2,1-4H3/t22-,23-,30-/m0/s1	502.646	JYPGTBVWUBFVKL-ZRLASMASSA-N	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC(=CC=C4)OC)[C@@H](C)CO				lincs	LSM-9848;	;formula	C31H38N2O4
chebi:16551		chebi:12281	chebi:15251	chebi:22365	chebi:12284	chebi:12287	chebi:10202	chebi:46211		alpha,alpha-trehalose		(Glc)2	alpha-D-Glcp-(1<->1)-alpha-D-Glcp	alpha,alpha-trehalose	D-(+)-trehalose	TREHALOSE	mycose	alpha-D-Trehalose	C12H22O11	HDTRYLNUVZCQOY-LIZSDCNHSA-N	alpha,alpha-Trehalose	alpha-trehalose	342.29648	alpha-D-glucopyranosyl-alpha-D-glucopyranoside	OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	ergot sugar	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1	Trehalose	alpha,alpha'-Trehalose	alpha-D-glucopyranosyl alpha-D-glucopyranoside		chebi:27082		wikipedia	Trehalose;	;lincs	LSM-37121;	;kegg	G00293	C01083;	;formula	C12H22O11;	;cas	99-20-7;	;metacyc	TREHALOSE;	;knapsack	C00001152;	;pmid	17439666;	;beilstein	1292766;	;pdbechem	TRE;	;hmdb	HMDB00975;	;gmelin	2145829;	;reaxys	1292766
chebi:97847				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		585.762	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCCN5CCCC5	RNFNRXMTASYMQO-WHAQVLKXSA-N	InChI=1S/C33H39N5O3S/c1-33(2,3)42(41)38-22-27-20-28(32(40)35-13-16-37-14-4-5-15-37)36-31(30(27)29(38)12-17-39)26-11-7-10-25(19-26)24-9-6-8-23(18-24)21-34/h6-11,18-20,29,39H,4-5,12-17,22H2,1-3H3,(H,35,40)/t29-,42-/m0/s1	C33H39N5O3S		chebi:18379		lincs	LSM-9226;	;formula	C33H39N5O3S
chebi:59961				alpha-selinene		(2R-(2alpha,4aalpha,8abeta))-1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)naphthalene	204.35110	(2R,4aR,8aR)-4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene	2-Isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene	[H][C@]1(CC[C@@]2(C)CCC=C(C)[C@]2([H])C1)C(C)=C	alpha-selinene	InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1	Eudesma-3,11-diene	OZQAPQSEYFAMCY-QLFBSQMISA-N	C15H24				beilstein	2501574;	;hmdb	HMDB35810;	;formula	C15H24;	;cas	473-13-2;	;reaxys	2501574;	;metacyc	Alpha-selinene;	;pmid	15516500
chebi:38822				thioquinox		trithiocarbonic acid, cyclic ester with 2,3-quinoxalinedithiol	S=c1sc2nc3ccccc3nc2s1	ILERPRJWJPJZDN-UHFFFAOYSA-N	thioquinox	quinothionate	C9H4N2S3	InChI=1S/C9H4N2S3/c12-9-13-7-8(14-9)11-6-4-2-1-3-5(6)10-7/h1-4H	2,3-quinoxalinedithiol cyclic-trithiocarbonate	[1,3]dithiolo[4,5-b]quinoxaline-2-thione	236.33954				cas	93-75-4;	;beilstein	521713;	;kegg	C18946;	;formula	C9H4N2S3
chebi:110359				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		CN1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	UJBMHCLCDUZLRI-PMSBSAKUSA-N	443.537	InChI=1S/C24H33N3O5/c1-26-6-8-27(9-7-26)23(30)13-17-12-19-18-11-16(25-22(29)10-15-2-3-15)4-5-20(18)32-24(19)21(14-28)31-17/h4-5,11,15,17,19,21,24,28H,2-3,6-10,12-14H2,1H3,(H,25,29)/t17-,19+,21-,24-/m0/s1	C24H33N3O5				lincs	LSM-21808;	;formula	C24H33N3O5
chebi:107078				1-[(2-methoxyphenyl)-[1-(2-phenylethyl)-5-tetrazolyl]methyl]-4-phenylpiperazine		454.568	COC1=CC=CC=C1C(C2=NN=NN2CCC3=CC=CC=C3)N4CCN(CC4)C5=CC=CC=C5	QITXFIQUENDJAS-UHFFFAOYSA-N	InChI=1S/C27H30N6O/c1-34-25-15-9-8-14-24(25)26(32-20-18-31(19-21-32)23-12-6-3-7-13-23)27-28-29-30-33(27)17-16-22-10-4-2-5-11-22/h2-15,26H,16-21H2,1H3	C27H30N6O				lincs	LSM-18432;	;formula	C27H30N6O
chebi:74195				N-(2-hydroxynonadecanoyl)-4-hydroxy-15-methylhexadecasphinganine		CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]nonadecanamide	C36H73NO5	599.96850	N-(2-hydroxynonadecanoyl)-4-hydroxy-15-methylhexadecahydrosphingosine	InChI=1S/C36H73NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-23-26-29-34(40)36(42)37-32(30-38)35(41)33(39)28-25-22-19-17-16-18-21-24-27-31(2)3/h31-35,38-41H,4-30H2,1-3H3,(H,37,42)/t32-,33+,34?,35-/m0/s1	HGSGLLXIQQEMBW-MFZOPHKMSA-N		chebi:71234		formula	C36H73NO5
chebi:94254				4-[5-[(1-oxo-2-thiazolo[3,2-a]benzimidazolylidene)methyl]-2-furanyl]benzoic acid		C1=CC=C2C(=C1)N=C3N2C(=O)C(=CC4=CC=C(O4)C5=CC=C(C=C5)C(=O)O)S3	C21H12N2O4S	InChI=1S/C21H12N2O4S/c24-19-18(28-21-22-15-3-1-2-4-16(15)23(19)21)11-14-9-10-17(27-14)12-5-7-13(8-6-12)20(25)26/h1-11H,(H,25,26)	PBRCPUKRPJYRTF-UHFFFAOYSA-N	388.398				lincs	LSM-4877;	;formula	C21H12N2O4S
chebi:102798				N-[(2S)-1-hydroxypropan-2-yl]-N-[(2S,3R)-3-methoxy-2-methyl-4-[methyl(2-thiazolylmethyl)amino]butyl]-4-methylbenzenesulfonamide		InChI=1S/C21H33N3O4S2/c1-16-6-8-19(9-7-16)30(26,27)24(18(3)15-25)12-17(2)20(28-5)13-23(4)14-21-22-10-11-29-21/h6-11,17-18,20,25H,12-15H2,1-5H3/t17-,18-,20-/m0/s1	455.637	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H](C)[C@H](CN(C)CC2=NC=CS2)OC)[C@@H](C)CO	C21H33N3O4S2	APKXKRHWPGHKNH-BJLQDIEVSA-N		chebi:35358		lincs	LSM-14144;	;formula	C21H33N3O4S2
chebi:95927				3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]-N,N-dimethylbenzamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)C(=O)N(C)C)O[C@@H]1CNC)[C@H](C)CO	440.536	InChI=1S/C24H32N4O4/c1-15-13-28(16(2)14-29)24(31)20-10-19(11-26-22(20)32-21(15)12-25-3)17-7-6-8-18(9-17)23(30)27(4)5/h6-11,15-16,21,25,29H,12-14H2,1-5H3/t15-,16-,21-/m1/s1	JOFZJSROTWODFL-WHSLLNHNSA-N	C24H32N4O4				lincs	LSM-7306;	;formula	C24H32N4O4
chebi:112352				N,N-diethyl-2-[(4-fluorophenyl)methylthio]-1,3-benzoxazole-5-sulfonamide		CCN(CC)S(=O)(=O)C1=CC2=C(C=C1)OC(=N2)SCC3=CC=C(C=C3)F	InChI=1S/C18H19FN2O3S2/c1-3-21(4-2)26(22,23)15-9-10-17-16(11-15)20-18(24-17)25-12-13-5-7-14(19)8-6-13/h5-11H,3-4,12H2,1-2H3	NDZYDBLDEGHKTQ-UHFFFAOYSA-N	C18H19FN2O3S2	394.486				lincs	LSM-23764;	;formula	C18H19FN2O3S2
chebi:101903				N-[(2R,3R,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]propanamide		InChI=1S/C18H25FN2O4/c1-2-17(23)21-15-8-7-13(25-16(15)11-22)9-18(24)20-10-12-5-3-4-6-14(12)19/h3-6,13,15-16,22H,2,7-11H2,1H3,(H,20,24)(H,21,23)/t13-,15+,16-/m0/s1	352.401	C18H25FN2O4	BYMJCSXXYVSKMN-IMJJTQAJSA-N	CCC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CC(=O)NCC2=CC=CC=C2F				lincs	LSM-13264;	;formula	C18H25FN2O4
chebi:130732				LSM-42281		385.501	InChI=1S/C22H31N3O3/c1-4-5-15-6-8-16(9-7-15)20-18(12-23-22(28)24-14(2)3)25(19(20)13-26)21(27)17-10-11-17/h4-9,14,17-20,26H,10-13H2,1-3H3,(H2,23,24,28)/t18-,19+,20+/m1/s1	CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@H]2CO)C(=O)C3CC3)CNC(=O)NC(C)C	C22H31N3O3	ZSUGEGVLQGZVEF-AABGKKOBSA-N				lincs	LSM-42281;	;formula	C22H31N3O3
chebi:64791				tetrahydrotyrosine zwitterion		185.22030	[NH3+]C(CC1CCC(O)C=C1)C([O-])=O	tetrahydrotyrosine	InChI=1S/C9H15NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1,3,6-8,11H,2,4-5,10H2,(H,12,13)	C9H15NO3	IDAZNKKJQCQDMT-UHFFFAOYSA-N	2-ammonio-3-(4-hydroxycyclohex-2-en-1-yl)propanoate	H4Tyr	2-azaniumyl-3-(4-hydroxycyclohex-2-en-1-yl)propanoate				metacyc	CPD8J2-7;	;formula	C9H15NO3
chebi:111270				N-[[1-(2-methylpropyl)-2-oxo-3-indolylidene]amino]-3-(1-piperidinylsulfonyl)benzamide		C24H28N4O4S	CC(C)CN1C2=CC=CC=C2C(=NNC(=O)C3=CC(=CC=C3)S(=O)(=O)N4CCCCC4)C1=O	InChI=1S/C24H28N4O4S/c1-17(2)16-28-21-12-5-4-11-20(21)22(24(28)30)25-26-23(29)18-9-8-10-19(15-18)33(31,32)27-13-6-3-7-14-27/h4-5,8-12,15,17H,3,6-7,13-14,16H2,1-2H3,(H,26,29)	468.571	CXQKGEQHZSDRRJ-UHFFFAOYSA-N		chebi:35358		lincs	LSM-22726;	;formula	C24H28N4O4S
chebi:19814				25-deoxyecdysone		(22R)-2beta,3beta,14,22-tetrahydroxy-5beta-cholest-7-en-6-one	HHQGPNBMKUXKRM-JUJQDXCZSA-N	[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)C	448.63526	C27H44O5	InChI=1S/C27H44O5/c1-15(2)6-7-21(28)16(3)17-9-11-27(32)19-12-22(29)20-13-23(30)24(31)14-25(20,4)18(19)8-10-26(17,27)5/h12,15-18,20-21,23-24,28,30-32H,6-11,13-14H2,1-5H3/t16-,17+,18-,20-,21+,23+,24-,25+,26+,27+/m0/s1		chebi:36883	chebi:36836	chebi:51689		beilstein	7149326;	;cas	22005-50-1;	;reaxys	7149326;	;formula	C27H44O5
chebi:64958				N-(2-hydroxyhexacosanoyl)phytosphingosine		N-(2-hydroxyhexacosanoyl)phytoceramide	712.18120	C44H89NO5	InChI=1S/C44H89NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-43,46-49H,3-39H2,1-2H3,(H,45,50)/t40-,41?,42?,43-/m0/s1	N-(2-hydroxyhexacosanoyl)phytosphingosine	XNLFLZXNXQVPII-SCFNZONMSA-N	CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)C(O)CCCCCCCCCCCCCC	Cer(t18:0/26:0(2-OH))	PHS-C26		chebi:31998		formula	C44H89NO5
chebi:4878				ethambutol dihydrochloride		InChI=1S/C10H24N2O2.2ClH/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;;/h9-14H,3-8H2,1-2H3;2*1H/t9-,10-;;/m0../s1	C10H26Cl2N2O2	ethambutol HCl	(2S,2'E)-2,2'-(ethane-1,2-diyldiimino)dibutan-1-ol dihydrochloride	N,N'-bis[(2S)-1-hydroxybutan-2-yl]ethane-1,2-diaminium dichloride	[Cl-].[Cl-].CC[C@@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO	(+)-2,2'-(ethylenediimino)di-1-butanol dihydrochloride	(+)-2,2'-(ethylenediimino)-di-1-butanol dihydrochloride	(+)-ethambutol dihydrochloride	277.23200	AUAHHJJRFHRVPV-BZDVOYDHSA-N	ethambutol hydrochloride	(+)-N,N'-bis(1-(hydroxymethyl)propyl)ethylenediamine dihydrochloride	(+)-(S,S)-ethambutol dihydrochloride				beilstein	6317056;	;cas	1070-11-7;	;kegg	D00878;	;formula	C10H26Cl2N2O2;	;drugbank	DB00330
chebi:124795				3-(1,3-benzodioxol-5-yl)-1-[[(2S,3S)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea		InChI=1S/C27H36N4O6/c1-17-13-31(18(2)15-32)26(33)11-19-10-21(29(3)4)7-9-22(19)37-25(17)14-30(5)27(34)28-20-6-8-23-24(12-20)36-16-35-23/h6-10,12,17-18,25,32H,11,13-16H2,1-5H3,(H,28,34)/t17-,18-,25+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	C27H36N4O6	512.599	UVGUUEZCVXVZPI-DPOKWSEZSA-N				lincs	LSM-36237;	;formula	C27H36N4O6
chebi:35637				17-yohimbol		296.40674	YZHQOLWNBFSHQZ-YALINYFNSA-N	C19H24N2O	InChI=1S/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/t12-,13-,14?,18-/m0/s1	[H][C@@]12CCC(O)C[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2	yohimban-17-ol				formula	C19H24N2O
chebi:22470				alpha-tocopherol		dl-alpha-tocopherol	E307	E 307	rel-(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol	2,5,7,8-tetramethyl-2-(4',8',12'-trimethyltridecyl)-6-chromanol	C29H50O2	E-307	(+-)-alpha-tocopherol				cas	10191-41-0;	;beilstein	8176170;	;wikipedia	Alpha-Tocopherol;	;pmid	23949732	24683365;	;formula	C29H50O2
chebi:48632				2,7-dimethylnaphthalene		156.22368	2,7-dimethylnaphthalene	InChI=1S/C12H12/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3-8H,1-2H3	2,7-DMN	Cc1ccc2ccc(C)cc2c1	LRQYSMQNJLZKPS-UHFFFAOYSA-N	C12H12				cas	582-16-1;	;patent	EP1852409;	;beilstein	1852737;	;formula	C12H12
chebi:86772				lignin cw compound-2082		420.142032348	DATHBCFUBBBJIJ-UHFFFAOYSA-N	InChI=1S/C21H24O9/c1-12(23)29-21-16(27-4)9-13(10-17(21)28-5)19(24)18(11-22)30-20-14(25-2)7-6-8-15(20)26-3/h6-10,18,22H,11H2,1-5H3	C21H24O9	CC(=O)OC1=C(C=C(C=C1OC)C(C(CO)OC2=C(C=CC=C2OC)OC)=O)OC		chebi:76224		formula	C21H24O9
chebi:62657				alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp		alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-D-mannopyranose	(Man)5	C30H52O26	InChI=1S/C30H52O26/c31-1-6-13(37)18(42)24(26(47)49-6)55-30-25(19(43)14(38)9(4-34)52-30)56-29-22(46)23(54-28-21(45)17(41)12(36)8(3-33)51-28)15(39)10(53-29)5-48-27-20(44)16(40)11(35)7(2-32)50-27/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27+,28-,29-,30-/m1/s1	alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose	OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O	alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man	Mannopentaose	828.71830	YETHWGOYCQLNKG-FHERGOJNSA-N	Manalpha1->3(Manalpha1->6)Manalpha1->2Manalpha1->2Man				kegg	G07153;	;pmid	8898075;	;formula	C30H52O26
chebi:94474				LSM-5227		C15H20O3	InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/t11-,12+,13-,15+/m0/s1	KTEXNACQROZXEV-SFDCQRBFSA-N	CC1=CCC[C@@]2([C@@H](O2)[C@H]3[C@@H](CC1)C(=C)C(=O)O3)C	248.318		chebi:73011		lincs	LSM-5227;	;formula	C15H20O3
chebi:92419				2-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(dimethylamino)-4-oxazolecarbonitrile		C19H16ClN3O2	CMVJGSUPZYIDHO-UHFFFAOYSA-N	InChI=1S/C19H16ClN3O2/c1-23(2)19-17(11-21)22-18(25-19)14-5-9-16(10-6-14)24-12-13-3-7-15(20)8-4-13/h3-10H,12H2,1-2H3	CN(C)C1=C(N=C(O1)C2=CC=C(C=C2)OCC3=CC=C(C=C3)Cl)C#N	353.803				lincs	LSM-2521;	;formula	C19H16ClN3O2
chebi:97990				2-fluoro-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-5-(oxan-4-ylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4CCOCC4	InChI=1S/C30H40FN3O5/c1-20-16-34(17-22-11-13-38-14-12-22)21(2)19-39-27-10-9-23(32-29(35)24-7-5-6-8-26(24)31)15-25(27)30(36)33(3)18-28(20)37-4/h5-10,15,20-22,28H,11-14,16-19H2,1-4H3,(H,32,35)/t20-,21+,28+/m1/s1	PDYFFKDIVHOONQ-GGJMMHKRSA-N	C30H40FN3O5	541.655		chebi:24995		lincs	LSM-9369;	;formula	C30H40FN3O5
chebi:125324				5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(2-pyridinylamino)-4-thiazolone		COC1=C(C=CC(=C1)C=C2C(=O)N=C(S2)NC3=CC=CC=N3)O	C16H13N3O3S	KLOUDXWXLQTXME-UHFFFAOYSA-N	327.359	InChI=1S/C16H13N3O3S/c1-22-12-8-10(5-6-11(12)20)9-13-15(21)19-16(23-13)18-14-4-2-3-7-17-14/h2-9,20H,1H3,(H,17,18,19,21)		chebi:51683		lincs	LSM-36796;	;formula	C16H13N3O3S
chebi:103544				1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	KNZOATPLJIEOET-PIXQIBFHSA-N	C28H48N4O5	InChI=1S/C28H48N4O5/c1-19(2)29-28(35)31(8)17-26-20(3)16-32(21(4)18-33)27(34)24-15-23(30(6)7)12-13-25(24)37-22(5)11-9-10-14-36-26/h12-13,15,19-22,26,33H,9-11,14,16-18H2,1-8H3,(H,29,35)/t20-,21-,22-,26-/m1/s1	520.706		chebi:24995		lincs	LSM-14888;	;formula	C28H48N4O5
chebi:80663				Plastoquinone-1		C13H16O2	InChI=1S/C13H16O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7H,6H2,1-4H3	204.26490	CC(C)=CCC1=CC(=O)C(C)=C(C)C1=O	VBFJJMPOYIKNHB-UHFFFAOYSA-N		chebi:26255		kegg	C16694;	;formula	C13H16O2
chebi:93416				1-cyclohexyl-3-[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-2-isoquinolinyl)ethyl]phenyl]sulfonylurea		527.635	InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)	C27H33N3O6S	LLJFMFZYVVLQKT-UHFFFAOYSA-N	CC1(C2=C(C=C(C=C2)OC)C(=O)N(C1=O)CCC3=CC=C(C=C3)S(=O)(=O)NC(=O)NC4CCCCC4)C				lincs	LSM-3809;	;formula	C27H33N3O6S
chebi:124189				N-[(2R,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3,5-dimethyl-4-isoxazolesulfonamide		InChI=1S/C25H36N4O6S/c1-15-11-29(16(2)14-30)25(31)21-10-20(27-36(32,33)24-17(3)26-35-18(24)4)8-9-22(21)34-23(15)13-28(5)12-19-6-7-19/h8-10,15-16,19,23,27,30H,6-7,11-14H2,1-5H3/t15-,16+,23-/m0/s1	LVCITGSSVCBXFI-PXAQALGRSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)O[C@H]1CN(C)CC4CC4)[C@H](C)CO	520.644	C25H36N4O6S		chebi:35358		lincs	LSM-35631;	;formula	C25H36N4O6S
chebi:114414				4,5-dimethoxy-2-[(1-oxo-2-phenoxypropyl)amino]benzoic acid		345.347	InChI=1S/C18H19NO6/c1-11(25-12-7-5-4-6-8-12)17(20)19-14-10-16(24-3)15(23-2)9-13(14)18(21)22/h4-11H,1-3H3,(H,19,20)(H,21,22)	C18H19NO6	CC(C(=O)NC1=CC(=C(C=C1C(=O)O)OC)OC)OC2=CC=CC=C2	LKEPKOUIYQXLDG-UHFFFAOYSA-N		chebi:48470		lincs	LSM-25875;	;formula	C18H19NO6
chebi:121667				3-amino-5-phenyl-2-thiophenecarboxylic acid ethyl ester		ALFMTFUIVUKCCM-UHFFFAOYSA-N	CCOC(=O)C1=C(C=C(S1)C2=CC=CC=C2)N	247.314	C13H13NO2S	InChI=1S/C13H13NO2S/c1-2-16-13(15)12-10(14)8-11(17-12)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3		chebi:48436		lincs	LSM-33110;	;formula	C13H13NO2S
chebi:16755		chebi:3593	chebi:23094	chebi:3588		chenodeoxycholic acid		392.57200	Chenix	3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid	7alpha-hydroxylithocholic acid	anthropodeoxycholic acid	CDCA	Chenodiol	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1	[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O	C24H40O4	chenic acid	3alpha,7alpha-Dihydroxy-5beta-cholanic acid	RUDATBOHQWOJDD-BSWAIDMHSA-N	gallodesoxycholic acid	Chenodeoxycholic acid	anthropodesoxycholic acid		chebi:23775	chebi:3098		wikipedia	Chenodiol;	;lincs	LSM-5353;	;kegg	D00163	C02528;	;formula	C24H40O4;	;lipid_maps_instance	LMST04010032;	;cas	474-25-9;	;pdbechem	JN3;	;pmid	16037564	24448653	11530998	24464484;	;beilstein	3219887;	;hmdb	HMDB00518;	;drugbank	DB06777;	;reaxys	3219887
chebi:47418				N-(2-\{4-[3-(4-\{[4-(acetylamino)benzyl]oxy\}-2,3-dichlorophenyl)-1-methyl-1H-pyrazol-5-yl]piperidin-1-yl\}-2-oxoethyl)-N(2)-carbamimidoyl-D-leucinamide		N-(2-{4-[3-(4-{[4-(acetylamino)benzyl]oxy}-2,3-dichlorophenyl)-1-methyl-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-N~2~-carbamimidoyl-D-leucinamide	C33H42Cl2N8O4	685.64350	VCXMTWSYQSVWRK-AREMUKBSSA-N	InChI=1S/C33H42Cl2N8O4/c1-19(2)15-26(40-33(36)37)32(46)38-17-29(45)43-13-11-22(12-14-43)27-16-25(41-42(27)4)24-9-10-28(31(35)30(24)34)47-18-21-5-7-23(8-6-21)39-20(3)44/h5-10,16,19,22,26H,11-15,17-18H2,1-4H3,(H,38,46)(H,39,44)(H4,36,37,40)/t26-/m1/s1	[H]\\N=C(/N([H])[H])N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C(=O)N1C([H])([H])C([H])([H])C([H])(c2c([H])c(nn2C([H])([H])[H])-c2c([H])c([H])c(OC([H])([H])c3c([H])c([H])c(N([H])C(=O)C([H])([H])[H])c([H])c3[H])c(Cl)c2Cl)C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	2-GUANIDINO-4-METHYL-PENTANOIC ACID [2-(4-{5-[4-(4-ACETYLAMINO-BENZYLOXY)-2,3-DICHLORO-PHENYL]-2-METHYL-2H-PYRAZOL-3-YL}-PIPERIDIN-1-YL)-2-OXO-ETHYL]-AMIDE		chebi:23697		pdbechem	FRI;	;formula	C33H42Cl2N8O4
chebi:52866				lissamine rhodamine anion		4-[3,6-bis(diethylamino)-2,7-dimethylxanthenium-9-yl]benzene-1,3-disulfonate	InChI=1S/C29H34N2O7S2/c1-7-30(8-2)24-16-26-22(13-18(24)5)29(21-12-11-20(39(32,33)34)15-28(21)40(35,36)37)23-14-19(6)25(17-27(23)38-26)31(9-3)10-4/h11-17H,7-10H2,1-6H3,(H-,32,33,34,35,36,37)/p-1	lissamine rhodamine(1-)	585.71200	CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c2cc1C	FNZDMJUSJBQBQL-UHFFFAOYSA-M	C29H33N2O7S2		chebi:33554		formula	C29H33N2O7S2
chebi:72887				cardiolipin 68:5(2-)		C77H138O17P2	CL 68:5		chebi:62237		pmid	18373617	18454555	16449763	18703489;	;formula	C77H138O17P2
chebi:87739				(R)-warfarin sodium		InChI=1S/C19H16O4.Na/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1/t15-;/m1./s1	KYITYFHKDODNCQ-XFULWGLBSA-M	330.310	sodium 2-oxo-3-[(1R)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate	[Na+].C1=CC=CC2=C1C(=C(C(O2)=O)[C@H](CC(C)=O)C3=CC=CC=C3)[O-]	C19H15NaO4				formula	C19H15NaO4
chebi:104241				4-[2-[1-[4-(1-imidazolyl)phenyl]ethylidene]hydrazinyl]benzoic acid		C18H16N4O2	WEMUNNMUGUQEJO-UHFFFAOYSA-N	320.346	CC(=NNC1=CC=C(C=C1)C(=O)O)C2=CC=C(C=C2)N3C=CN=C3	InChI=1S/C18H16N4O2/c1-13(20-21-16-6-2-15(3-7-16)18(23)24)14-4-8-17(9-5-14)22-11-10-19-12-22/h2-12,21H,1H3,(H,23,24)				lincs	LSM-15606;	;formula	C18H16N4O2
chebi:51053				(S)-idazoxan		C11H12N2O2	2-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-4,5-dihydro-1H-imidazole	O1C2=C(O[C@@](C=3NCCN3)(C1)[H])C=CC=C2	HPMRFMKYPGXPEP-SNVBAGLBSA-N	204.226	InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)/t10-/m1/s1		chebi:5862		beilstein	8259138;	;formula	C11H12N2O2
chebi:100639				LSM-12013		UPHSEAQPRHOHRJ-LOYIFYEOSA-N	InChI=1S/C31H42N4O4/c1-21-17-35(22(2)19-36)31(38)30-29(25-13-9-10-14-26(25)34(30)6)24-12-8-7-11-23(24)20-39-27(21)18-33(5)28(37)15-16-32(3)4/h7-14,21-22,27,36H,15-20H2,1-6H3/t21-,22-,27+/m1/s1	534.691	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CCN(C)C)C4=CC=CC=C4N2C)[C@H](C)CO	C31H42N4O4		chebi:46867		lincs	LSM-12013;	;formula	C31H42N4O4
chebi:73463				Gln-Leu-Leu-Pro		Q-L-L-P	469.57500	C22H39N5O6	L-Gln-L-Leu-L-Leu-L-Pro	OAOOXBSVCJEIFY-QAETUUGQSA-N	QLLP	InChI=1S/C22H39N5O6/c1-12(2)10-15(25-19(29)14(23)7-8-18(24)28)20(30)26-16(11-13(3)4)21(31)27-9-5-6-17(27)22(32)33/h12-17H,5-11,23H2,1-4H3,(H2,24,28)(H,25,29)(H,26,30)(H,32,33)/t14-,15-,16-,17-/m0/s1	CC(C)C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(O)=O	L-glutaminyl-L-leucyl-L-leucyl-L-proline		chebi:48030		formula	C22H39N5O6
chebi:4383				Delphinidin 3,3',5'-tri-O-glucoside		Delphinidin 3,3',5'-tri-O-glucoside	InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-1-9(2-15(20(14)39)51-32-28(47)25(44)22(41)18(7-35)54-32)30-16(5-11-12(38)3-10(37)4-13(11)49-30)52-33-29(48)26(45)23(42)19(8-36)55-33/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/p+1/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1	C33H41O22	QLGDRYVFMZAWDU-KCRRSQHJSA-O	789.667	OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O		chebi:71583		cas	132548-17-5;	;kegg	C08640;	;formula	C33H41O22
chebi:122941				2-[(1R,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		C23H27FN2O6S	XRZWMSINEDMJNA-PZMSFCMUSA-N	478.536	InChI=1S/C23H27FN2O6S/c1-2-9-25-22(28)12-16-11-19-18-10-15(5-8-20(18)32-23(19)21(13-27)31-16)26-33(29,30)17-6-3-14(24)4-7-17/h3-8,10,16,19,21,23,26-27H,2,9,11-13H2,1H3,(H,25,28)/t16-,19-,21+,23+/m0/s1	CCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)F		chebi:35358		lincs	LSM-34384;	;formula	C23H27FN2O6S
chebi:65490				BF 6		Cc1c(O)c2C(=O)C[C@H](Oc2c2C(c3ccccc3)C3=C(Oc12)C(C)(C)C(=O)C(C)(C)C3=O)c1ccccc1	InChI=1S/C33H30O6/c1-17-26(35)23-20(34)16-21(18-12-8-6-9-13-18)38-28(23)24-22(19-14-10-7-11-15-19)25-29(36)32(2,3)31(37)33(4,5)30(25)39-27(17)24/h6-15,21-22,35H,16H2,1-5H3/t21-,22?/m0/s1	C33H30O6	522.58770	XFYRJHANHCHCTK-HMTLIYDFSA-N	(2S)-5-hydroxy-6,8,8,10,10-pentamethyl-2,12-diphenyl-8,12-dihydro-2H,9H-pyrano[2,3-a]xanthene-4,9,11(3H,10H)-trione	Baeckea frutescens 6				formula	C33H30O6
chebi:123158				6-[2-(4-butan-2-yloxy-3-ethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione		CCC(C)OC1=C(C=C(C=C1)C=CC2=C(C(=O)NC(=O)N2)[N+](=O)[O-])OCC	DSADXIMEVUBUNH-UHFFFAOYSA-N	C18H21N3O6	375.377	InChI=1S/C18H21N3O6/c1-4-11(3)27-14-9-7-12(10-15(14)26-5-2)6-8-13-16(21(24)25)17(22)20-18(23)19-13/h6-11H,4-5H2,1-3H3,(H2,19,20,22,23)		chebi:35618		lincs	LSM-34600;	;formula	C18H21N3O6
chebi:67314				beta-nimolactone		InChI=1S/C23H30O5/c1-13(24)27-18-11-15-20(2,3)17(25)8-9-21(15,4)14-7-10-22(5)16(23(14,18)6)12-19(26)28-22/h8-9,12,14-15,18H,7,10-11H2,1-6H3/t14-,15+,18-,21-,22+,23-/m1/s1	386.48130	C23H30O5	AJBUFFHLKFFHRG-RPHKCIOSSA-N	CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)OC(=O)C=C3[C@]12C	(3bR,4R,5aR,9aR,9bR,11aS)-3b,6,6,9a,11a-pentamethyl-2,7-dioxo-2,3b,4,5,5a,6,7,9a,9b,10,11,11a-dodecahydrophenanthro[2,1-b]furan-4-yl acetate		chebi:37581	chebi:36130	chebi:47622	chebi:51689		pmid	21381696;	;formula	C23H30O5;	;reaxys	5857534
chebi:83046				5-dodecenoate		C12H21O2	CCCCCCC=CCCCC([O-])=O	IJBFSOLHRKELLR-UHFFFAOYSA-M	InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/p-1	dodec-5-enoate	197.29450		chebi:83045		formula	C12H21O2
chebi:41332				5'-O-[(R)-hydroxy(\{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl\}oxy)phosphoryl]adenosine		KBOGUFFJCBPJEH-SQGSUPJISA-N	C20H30N7O8PS	5'-O-[(R)-hydroxy({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}oxy)phosphoryl]adenosine	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])O[P@](=O)(O[H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])SC([H])([H])[C@]3([H])N([H])C(=O)N([H])[C@]23[H])[C@@]1([H])O[H])n1c([H])nc2c(nc([H])nc12)N([H])[H]	InChI=1S/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/m0/s1	559.53434	((2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)METHYL 5-((3AS,4S,6AR)-2-OXO-HEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL)PENTYL HYDROGEN PHOSPHATE		chebi:37021		pdbechem	BTX;	;formula	C20H30N7O8PS
chebi:88508				trans-4-Hydroxycyclohexylacetic acid		2-[(1r,4r)-4-hydroxycyclohexyl]acetic acid	trans-4-Hydroxycyclohexylacetate	ALTAAUJNHYWOGS-LJGSYFOKSA-N	158.195	4-Hydroxycyclohexyl acetate	InChI=1S/C8H14O3/c9-7-3-1-6(2-4-7)5-8(10)11/h6-7,9H,1-5H2,(H,10,11)/t6-,7-	[C@@H]1(CC[C@@H](CC1)O)CC(=O)O	C8H14O3	4-Hydroxy-cyclohexyl Acetic acid ester				cas	68592-23-4;	;hmdb	HMDB00909;	;pmid	24029555	701419	11978597	6619234	719903;	;formula	C8H14O3
chebi:96746				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		430.545	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CN=CC=C3)[C@@H](C)CO	InChI=1S/C22H34N6O3/c1-17-12-27(18(2)15-29)22(30)7-5-9-28-20(11-24-25-28)16-31-21(17)14-26(3)13-19-6-4-8-23-10-19/h4,6,8,10-11,17-18,21,29H,5,7,9,12-16H2,1-3H3/t17-,18-,21-/m0/s1	C22H34N6O3	BVMGYWBUQYFDAA-WFXMLNOXSA-N		chebi:24995		lincs	LSM-8125;	;formula	C22H34N6O3
chebi:6705				Mecambrine		Mecambrine	295.333	NMVDXQMYKKNYFO-ZDUSSCGKSA-N	C18H17NO3	InChI=1S/C18H17NO3/c1-19-7-4-11-8-14-17(22-10-21-14)16-15(11)13(19)9-18(16)5-2-12(20)3-6-18/h2-3,5-6,8,13H,4,7,9-10H2,1H3/t13-/m0/s1	CN1CCc2cc3OCOc3c3c2[C@@H]1CC31C=CC(=O)C=C1				cas	1093-07-8;	;kegg	C09588;	;knapsack	C00001886;	;formula	C18H17NO3
chebi:95185				6-amino-2-[[2-[(2-amino-1-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]hexanoic acid		InChI=1S/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)	C14H24N6O4	C1=C(NC=N1)CC(C(=O)NC(CCCCN)C(=O)O)NC(=O)CN	340.379	MVORZMQFXBLMHM-UHFFFAOYSA-N		chebi:16670		lincs	LSM-6466;	;formula	C14H24N6O4
chebi:64694				3,4-dihydroxy-5-polyprenylbenzoate		3,4-dihydroxy-5-all-trans-polyprenylbenzoate	C7H5O4(C5H8)n	3,4-Dihydroxy-5-polyprenylbenzoate		chebi:22718		kegg	C17554;	;pmid	11583838;	;formula	C7H5O4(C5H8)n
chebi:97242				1-[(2S,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea		C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)CC2=C(C=CC(=C2)F)F)OC	FEKMHVLVYAIVTJ-MFEFFIJZSA-N	467.525	InChI=1S/C24H32F3N3O3/c1-16(23(33-4)14-29(3)13-18-11-20(26)7-10-22(18)27)12-30(17(2)15-31)24(32)28-21-8-5-19(25)6-9-21/h5-11,16-17,23,31H,12-15H2,1-4H3,(H,28,32)/t16-,17+,23-/m0/s1	C24H32F3N3O3				lincs	LSM-8621;	;formula	C24H32F3N3O3
chebi:21374		chebi:43707		L-prolinamide		C5H10N2O	InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1	L-prolinamide	VLJNHYLEOZPXFW-BYPYZUCNSA-N	Prolinamide	(S)-Pyrrolidine-2-carboxamide	NC(=O)[C@@H]1CCCN1	114.14570		chebi:22475	chebi:46770		beilstein	80807;	;pdbechem	LPD;	;kegg	C19781;	;gmelin	874252;	;formula	114.14570	C5H10N2O;	;cas	7531-52-4;	;patent	CN102432616	CN103360296;	;pmid	20422630	22761132;	;reaxys	80807
chebi:29060		chebi:12341	chebi:10327	chebi:22466		alpha-pinene oxide		2,3-epoxypinane	NQFUSWIGRKFAHK-UHFFFAOYSA-N	alpha-Pinene-oxide	152.23344	alpha-pinene epoxide	InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3	2-pinene oxide	C10H16O	CC1(C)C2CC3OC3(C)C1C2	2,7,7-trimethyl-3-oxatricyclo[4.1.1.0(2,4)]octane		chebi:32955		um-bbd_compid	c0679;	;kegg	C02759;	;formula	C10H16O;	;lipid_maps_instance	LMPR0102120007;	;beilstein	80360;	;patent	RU2235712;	;metacyc	ALPHA-PINENE-OXIDE;	;pmid	3667521;	;cas	1686-14-2	74525-43-2	72936-74-4;	;hmdb	HMDB03667;	;gmelin	1773234;	;reaxys	80360
chebi:19718				2-methylthio-N(6)-(3-methylbut-2-enyl)adenosine		2-methylthio-N6-(delta2-isopentenyl)adenosine		chebi:24909		formula	
chebi:129060				(3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		AUIPUTFGLWBLIN-LANXFFHOSA-N	CC(C)(C)S(=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C#CCN(C)C)C(=O)NCC4=CC5=C(C=C4)OCO5	602.746	C33H38N4O5S	InChI=1S/C33H38N4O5S/c1-33(2,3)43(40)37-20-25-18-26(32(39)34-19-23-11-12-28-29(17-23)42-21-41-28)35-31(30(25)27(37)13-15-38)24-10-6-8-22(16-24)9-7-14-36(4)5/h6,8,10-12,16-18,27,38H,13-15,19-21H2,1-5H3,(H,34,39)/t27-,43?/m0/s1				lincs	LSM-40612;	;formula	C33H38N4O5S
chebi:91368				3-(1-methyl-3-indolyl)-4-[1-[1-(2-pyridinylmethyl)-4-piperidinyl]-3-indolyl]pyrrole-2,5-dione		InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)	AXRCEOKUDYDWLF-UHFFFAOYSA-N	CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)C6CCN(CC6)CC7=CC=CC=N7	515.606	C32H29N5O2				lincs	LSM-1069;	;formula	C32H29N5O2
chebi:102106				N-[(3,5-difluorophenyl)methyl]-2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]acetamide		CXBDXCVDLXJCMX-ZCNNSNEGSA-N	C23H24F5N3O4	C1C[C@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC(=CC(=C2)F)F)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	501.447	InChI=1S/C23H24F5N3O4/c24-15-7-13(8-16(25)9-15)11-29-21(33)10-18-5-6-19(20(12-32)35-18)31-22(34)30-17-3-1-14(2-4-17)23(26,27)28/h1-4,7-9,18-20,32H,5-6,10-12H2,(H,29,33)(H2,30,31,34)/t18-,19+,20-/m0/s1				lincs	LSM-13466;	;formula	C23H24F5N3O4
chebi:60153				melamine cyanurate		C6H9N9O3	1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, compound with 1,3,5-triazine-2,4,6-triamine (1:1)	Melamine isocyanurate	s-Triazine, 2,4,6-triamino-, compd. with s-triazine-triol	melamine-cyanuric acid complex	255.19420	Melamine-cyanuric acid compd	1,3,5-triazinane-2,4,6-trione--1,3,5-triazine-2,4,6-triamine (1/1)	melamine-cyanuric acid adduct	1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, compd. with 1,3,5-triazine-2,4,6-triamine (1:1)				cas	37640-57-6;	;beilstein	4074256;	;formula	C6H9N9O3
chebi:101053				1-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-(2-fluorophenyl)urea		RREKHFLFIWGNNG-IGSZLMQBSA-N	C1COCCN1C(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	485.506	InChI=1S/C25H28FN3O6/c26-19-3-1-2-4-20(19)28-25(32)27-15-5-6-21-17(11-15)18-12-16(34-22(14-30)24(18)35-21)13-23(31)29-7-9-33-10-8-29/h1-6,11,16,18,22,24,30H,7-10,12-14H2,(H2,27,28,32)/t16-,18-,22+,24+/m0/s1	C25H28FN3O6				lincs	LSM-12426;	;formula	C25H28FN3O6
chebi:122083				1-[2-[[4,6-bis(1-piperidinyl)-1,3,5-triazin-2-yl]oxy]ethyl]-3-phenylurea		C22H31N7O2	LMCCBWSELFUBDN-UHFFFAOYSA-N	425.528	InChI=1S/C22H31N7O2/c30-21(24-18-10-4-1-5-11-18)23-12-17-31-22-26-19(28-13-6-2-7-14-28)25-20(27-22)29-15-8-3-9-16-29/h1,4-5,10-11H,2-3,6-9,12-17H2,(H2,23,24,30)	C1CCN(CC1)C2=NC(=NC(=N2)OCCNC(=O)NC3=CC=CC=C3)N4CCCCC4				lincs	LSM-33526;	;formula	C22H31N7O2
chebi:51055				9H-thioxanthene		9H-thioxanthene	C1c2ccccc2Sc2ccccc12	198.28300	thioxanthene	C13H10S	InChI=1S/C13H10S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2	thioxanthine	PQJUJGAVDBINPI-UHFFFAOYSA-N		chebi:51056		wikipedia	Thioxanthene;	;beilstein	133941;	;formula	C13H10S;	;gmelin	1046006;	;cas	261-31-4;	;pmid	14725481	24372388;	;reaxys	133941
chebi:71869				phosphatidylethanolamine O-42:2 zwitterion		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	814.2096	phosphatidylethanolamine(O-42:2)	PE O-42:2	C47H92NO7P	PE(O-42:2)		chebi:68488		formula	C47H92NO7P
chebi:81871				L-Homotyrosine		N[C@@H](CCc1ccc(O)cc1)C(O)=O	C10H13NO3	195.21510	LOOZZTFGSTZNRX-VIFPVBQESA-N	InChI=1S/C10H13NO3/c11-9(10(13)14)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,9,12H,3,6,11H2,(H,13,14)/t9-/m0/s1		chebi:83925		kegg	C18622;	;formula	C10H13NO3
chebi:79375				ibho#24		3R-hydroxy-14-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-myristic acid	533.65360	C[C@@H]1O[C@@H](OCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12	3R-hydroxy-14-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tetradecanoic acid	C29H43NO8	LXVPUPUKAHIWDZ-STNUDKPESA-N	(3R)-14-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxymyristic acid	InChI=1S/C29H43NO8/c1-20-26(38-28(35)23-19-30-24-15-11-10-14-22(23)24)18-25(32)29(37-20)36-16-12-8-6-4-2-3-5-7-9-13-21(31)17-27(33)34/h10-11,14-15,19-21,25-26,29-32H,2-9,12-13,16-18H2,1H3,(H,33,34)/t20-,21+,25+,26+,29+/m0/s1	(3R)-14-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxytetradecanoic acid		chebi:79024	chebi:61355	chebi:25384		cas	1355683-47-4;	;smid	ibho%2324;	;reaxys	23412686;	;formula	C29H43NO8;	;pmid	22239548
chebi:17258		chebi:8639	chebi:14968		7H-purine		C5H4N4	purine	Purine base	InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)	120.11222	KDCGOANMDULRCW-UHFFFAOYSA-N	c1ncc2[nH]cnc2n1	7H-purine	Purine		chebi:35584		kegg	C15587;	;hmdb	HMDB01366;	;gmelin	601779;	;formula	C5H4N4;	;beilstein	3200;	;reaxys	3200
chebi:116917				4-[4-[(5-chloro-2-hydroxyphenyl)-oxomethyl]-1-pyrazolyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide		MDVQAMMRMRWHPC-UHFFFAOYSA-N	528.924	InChI=1S/C23H17ClN4O7S/c1-35-17-5-3-16(4-6-17)26-36(33,34)18-7-8-20(21(11-18)28(31)32)27-13-14(12-25-27)23(30)19-10-15(24)2-9-22(19)29/h2-13,26,29H,1H3	C23H17ClN4O7S	COC1=CC=C(C=C1)NS(=O)(=O)C2=CC(=C(C=C2)N3C=C(C=N3)C(=O)C4=C(C=CC(=C4)Cl)O)[N+](=O)[O-]				lincs	LSM-28367;	;formula	C23H17ClN4O7S
chebi:39547				(R)-carnitinium		C7H16NO3	InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1	C[N+](C)(C)C[C@H](O)CC(O)=O	CARNITINE	(2R)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium	PHIQHXFUZVPYII-ZCFIWIBFSA-O	162.20688		chebi:3424		pdbechem	152;	;formula	C7H16NO3
chebi:97075				LSM-8454		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H]4CCCN4C)[C@H](C)CO	InChI=1S/C29H39N3O4/c1-20-16-32(21(2)18-33)28(34)25-13-8-7-12-24(25)23-11-6-5-10-22(23)19-36-27(20)17-31(4)29(35)26-14-9-15-30(26)3/h5-8,10-13,20-21,26-27,33H,9,14-19H2,1-4H3/t20-,21+,26+,27-/m0/s1	C29H39N3O4	PIMBJQHAALXIRA-BEYVDOMISA-N	493.639				lincs	LSM-8454;	;formula	C29H39N3O4
chebi:112721				1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-piperidinecarboxamide		490.599	C22H26N4O5S2	RILWIHZZVLHXNW-UHFFFAOYSA-N	InChI=1S/C22H26N4O5S2/c1-30-18-7-6-15(14-19(18)31-2)8-11-23-22(27)16-9-12-26(13-10-16)33(28,29)20-5-3-4-17-21(20)25-32-24-17/h3-7,14,16H,8-13H2,1-2H3,(H,23,27)	COC1=C(C=C(C=C1)CCNC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC4=NSN=C43)OC		chebi:51681		lincs	LSM-24131;	;formula	C22H26N4O5S2
chebi:327119				azetidin-2-one		O=C1CCN1	71.07790	2-Azetidinone	azetidin-2-one	beta-Propiolactam	C3H5NO	InChI=1S/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)	Propiolactam	MNFORVFSTILPAW-UHFFFAOYSA-N		chebi:35627		beilstein	104563;	;formula	C3H5NO;	;gmelin	719474;	;cas	930-21-2;	;pmid	11063627	12569987	22296309	22799571;	;reaxys	104563
chebi:93383				3-amino-5-(1-naphthalenylmethyl)-1H-pyrazole-4-carbonitrile		DOKSQKWQQSQCLS-UHFFFAOYSA-N	C15H12N4	InChI=1S/C15H12N4/c16-9-13-14(18-19-15(13)17)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8H2,(H3,17,18,19)	C1=CC=C2C(=C1)C=CC=C2CC3=C(C(=NN3)N)C#N	248.283				lincs	LSM-3766;	;formula	C15H12N4
chebi:31778				Lobenzarit disodium		C14H8ClNO4.2Na	Lobenzarit sodium	Lobenzarit disodium				cas	64808-48-6;	;kegg	D01808;	;formula	C14H8ClNO4.2Na
chebi:130195				N-[[(3R,9R,10R)-16-(benzenesulfonamido)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		QYHFPUZBYVVXLB-HZTMJRFTSA-N	671.770	InChI=1S/C32H44F3N3O7S/c1-22-19-38(23(2)21-39)31(41)27-18-25(36-46(42,43)26-11-6-5-7-12-26)13-14-28(27)45-24(3)10-8-9-17-44-29(22)20-37(4)30(40)15-16-32(33,34)35/h5-7,11-14,18,22-24,29,36,39H,8-10,15-17,19-21H2,1-4H3/t22-,23+,24-,29+/m1/s1	C32H44F3N3O7S	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F		chebi:24995		lincs	LSM-41744;	;formula	C32H44F3N3O7S
chebi:90437				phosphatidylserine(18:1/18:1)		C42H78NO10P	[C@@H](COC(=O)*)(COP(OC[C@@H](C(=O)O)N)(=O)O)OC(=O)*	PS(18:1/18:1)	788.0432		chebi:11750		formula	C42H78NO10P
chebi:133624				1-heptadecanoyl-2-oleoyl-sn-glycero-3-phosphocholine		1-heptadecanoyl-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine	1-margaroyl-2-oleoyl-sn-glycero-3-phosphocholine	1-heptadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	774.104	1-margaroyl-2-linoleoyl-GPC	PC(17:0/18:1)	1-margaroyl-2-linoleoyl-GPC (17:0/18:2)	InChI=1S/C43H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,41H,6-19,21,23-40H2,1-5H3/b22-20-/t41-/m1/s1	C43H84NO8P	SXNXGNVZTLZDHE-IYEJTHTFSA-N	GPC(17:0/18:2)	PC(17:0/18:1(9Z))	(2R)-3-(heptadecanoyloxy)-2-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	C(CCCCCCC/C=C\\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCCCCCCCCCCC		chebi:57643		formula	C43H84NO8P;	;lipid_maps_instance	LMGP01010711
chebi:112114				N-[(4R,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide		C29H39N3O5	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4	509.638	InChI=1S/C29H39N3O5/c1-19-15-32(16-21-10-11-21)20(2)18-37-26-13-12-22(14-24(26)29(34)31(3)17-27(19)36-5)30-28(33)23-8-6-7-9-25(23)35-4/h6-9,12-14,19-21,27H,10-11,15-18H2,1-5H3,(H,30,33)/t19-,20+,27+/m0/s1	QPDXZJGVGOHLSD-ASHZAFPQSA-N		chebi:24995		lincs	LSM-23526;	;formula	C29H39N3O5
chebi:32372				palmitoleate		(Z)-9-hexadecenoate	(Z)-hexadec-9-enoate	zoomarate	cis-Delta(9)-hexadecenoate	CCCCCC\\C=C/CCCCCCCC([O-])=O	SECPZKHBENQXJG-FPLPWBNLSA-M	palmitolinoleate	(9Z)-hexadecenoate	9-cis-hexadecenoate	(9Z)-hexadec-9-enoate	253.40026	cis-9-hexadecenoate	InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/p-1/b8-7-	(16:1n7)	C16H29O2		chebi:71449		beilstein	6394065;	;gmelin	1789543;	;reaxys	6394065;	;formula	C16H29O2
chebi:74159				D-cycloserine zwitterion		alpha-cycloserine zwitterion	[H][C@@]1([NH3+])CO[N-]C1=O	(4R)-4-ammonio-3-oxo-1,2-oxazolidin-2-ide	C3H6N2O2	DYDCUQKUCUHJBH-UWTATZPHSA-N	102.09190	D-4-amino-3-isoxazolidinone zwitterion	cycloserine zwitterion	(+)-4-amino-3-isoxazolidinone zwitterion	InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1	(4R)-4-aminoisoxazolidin-3-one zwitterion				metacyc	CPD-2482;	;formula	C3H6N2O2
chebi:50764				N-hydroxyhexahomomethionine		YUVSLMOWLXLZEG-UHFFFAOYSA-N	249.37126	2-(hydroxyamino)-10-(methylsulfanyl)decanoic acid	C11H23NO3S	InChI=1S/C11H23NO3S/c1-16-9-7-5-3-2-4-6-8-10(12-15)11(13)14/h10,12,15H,2-9H2,1H3,(H,13,14)	CSCCCCCCCCC(NO)C(O)=O		chebi:50760		formula	C11H23NO3S
chebi:9339				Sulfentrazone		Sulfentrazone	C11H10Cl2F2N4O3S	F6285	Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F	InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3	OORLZFUTLGXMEF-UHFFFAOYSA-N	387.191		chebi:35358		cas	122836-35-5;	;kegg	C11125;	;formula	C11H10Cl2F2N4O3S
chebi:125496				(2S)-2-[[[4-[[(2R)-2-amino-3-mercaptopropyl]amino]-2-(1-naphthalenyl)phenyl]-oxomethyl]amino]-4-methylpentanoic acid		PKMVDYSKPDHRLR-KOSHJBKYSA-N	CC(C)C[C@@H](C(=O)O)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC3=CC=CC=C32	InChI=1S/C26H31N3O3S/c1-16(2)12-24(26(31)32)29-25(30)22-11-10-19(28-14-18(27)15-33)13-23(22)21-9-5-7-17-6-3-4-8-20(17)21/h3-11,13,16,18,24,28,33H,12,14-15,27H2,1-2H3,(H,29,30)(H,31,32)/t18-,24+/m1/s1	465.610	C26H31N3O3S				lincs	LSM-36998;	;formula	C26H31N3O3S
chebi:77984				quercetin 3,3',7-trissulfate(4-)		quercetin 3,3',7-trissulfate	2-[4-hydroxy-3-(sulfonatooxy)phenyl]-5-oxido-4-oxo-4H-chromene-3,7-diyl disulfate	WWSKELVNYRIPTL-UHFFFAOYSA-J	538.39600	C15H6O16S3	Oc1ccc(cc1OS([O-])(=O)=O)-c1oc2cc(OS([O-])(=O)=O)cc([O-])c2c(=O)c1OS([O-])(=O)=O	InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4		chebi:58958		formula	C15H6O16S3
chebi:36183				ferriheme a		InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+3/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;	852.83730	(cytoporphyrinato)iron(1+)	(cytoporphyrinato)iron(III)	[H]C(=O)C1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C(O)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe+]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2	HIXFOFPPNIASLP-ONCSLILDSA-L	C49H56FeN4O6		chebi:24479		formula	C49H56FeN4O6
chebi:69122				viscosalactone B		InChI=1S/C28H40O7/c1-13-9-21(34-25(33)16(13)12-29)14(2)17-5-6-18-15-10-23-28(35-23)24(32)20(30)11-22(31)27(28,4)19(15)7-8-26(17,18)3/h14-15,17-21,23-24,29-30,32H,5-12H2,1-4H3/t14-,15-,17+,18-,19-,20-,21+,23+,24-,26+,27-,28-/m0/s1	488.61300	WVMINIQLCDVTLH-IVFYTCICSA-N	C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)[C@@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO)C(=O)O1	(3beta,4beta,5beta,6beta,22R)-3,4,27-trihydroxy-5,6:22,26-diepoxyergost-24-ene-1,26-dione	C28H40O7		chebi:15734	chebi:35681	chebi:32955	chebi:74716	chebi:18946	chebi:36836		chemspider	9320487;	;reaxys	8601157;	;formula	C28H40O7;	;pmid	22098611
chebi:111997				4-fluoro-N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		PXVIPBIFKVRXRA-MFEFFIJZSA-N	InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-12-20(27-24(30)18-6-8-19(26)9-7-18)10-11-21(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23-/m0/s1	457.539	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C	C25H32FN3O4		chebi:24995		lincs	LSM-23410;	;formula	C25H32FN3O4
chebi:123112				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		JXDOTDJWTJAHDX-HMISVTBFSA-N	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	C30H31N3O8	InChI=1S/C30H31N3O8/c1-37-20-6-3-18(4-7-20)32-30(36)33-19-5-9-24-22(11-19)23-12-21(40-27(15-34)29(23)41-24)13-28(35)31-14-17-2-8-25-26(10-17)39-16-38-25/h2-11,21,23,27,29,34H,12-16H2,1H3,(H,31,35)(H2,32,33,36)/t21-,23-,27-,29+/m1/s1	561.584				lincs	LSM-34555;	;formula	C30H31N3O8
chebi:104901				2-[5-[[2-(3-methoxypropylamino)-2-oxoethyl]thio]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(phenylmethyl)acetamide		493.580	C25H27N5O4S	COCCCNC(=O)CSC1=NC2=CC=CC=C2C3=NC(C(=O)N31)CC(=O)NCC4=CC=CC=C4	InChI=1S/C25H27N5O4S/c1-34-13-7-12-26-22(32)16-35-25-29-19-11-6-5-10-18(19)23-28-20(24(33)30(23)25)14-21(31)27-15-17-8-3-2-4-9-17/h2-6,8-11,20H,7,12-16H2,1H3,(H,26,32)(H,27,31)	UXBJMSCERFPFDH-UHFFFAOYSA-N				lincs	LSM-16264;	;formula	C25H27N5O4S
chebi:61067				N-benzyloxycarbonylaminoethyl-4-azido-3-O-benzoyl-2-O-methyl-4,6-dideoxy-alpha-D-glucopyranoside		2-{[(benzyloxy)carbonyl]amino}ethyl (4xi)-3-O-benzyl-4,6-dideoxy-2-O-methyl-4-triaza-1,2-dien-2-ium-1-yl-alpha-D-xylo-hexopyranoside	benzyl {2-[(4-azido-3-O-benzoyl-4,6-dideoxy-2-O-methyl-alpha-D-glucopyranosyl)oxy]ethyl}carbamate	InChI=1S/C24H28N4O7/c1-16-19(27-28-25)20(35-22(29)18-11-7-4-8-12-18)21(31-2)23(34-16)32-14-13-26-24(30)33-15-17-9-5-3-6-10-17/h3-12,16,19-21,23H,13-15H2,1-2H3,(H,26,30)/t16-,19-,20+,21-,23+/m1/s1	SDCWYEULSLFJBK-CKSGFJDPSA-N	484.50170	C24H28N4O7	CO[C@H]1[C@@H](OCCNC(=O)OCc2ccccc2)O[C@H](C)[C@@H](N=[N+]=[N-])[C@@H]1OC(=O)c1ccccc1				pmid	18155682;	;formula	C24H28N4O7
chebi:111990				1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		RPQYAYCERJLDHX-NJNPRVFISA-N	C24H40N4O4	InChI=1S/C24H40N4O4/c1-7-11-25-24(30)26-19-9-10-21-20(13-19)23(29)27(5)15-22(31-6)17(3)14-28(12-8-2)18(4)16-32-21/h9-10,13,17-18,22H,7-8,11-12,14-16H2,1-6H3,(H2,25,26,30)/t17-,18+,22+/m0/s1	448.600	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC)C		chebi:24995		lincs	LSM-23403;	;formula	C24H40N4O4
chebi:92566				3-[2-(dipropylamino)ethyl]-1H-indole-5-carboxamide		CCCN(CCC)CCC1=CNC2=C1C=C(C=C2)C(=O)N	C17H25N3O	287.401	DPXOFRGRKPFZOD-UHFFFAOYSA-N	InChI=1S/C17H25N3O/c1-3-8-20(9-4-2)10-7-14-12-19-16-6-5-13(17(18)21)11-15(14)16/h5-6,11-12,19H,3-4,7-10H2,1-2H3,(H2,18,21)		chebi:46921		lincs	LSM-2709;	;formula	C17H25N3O
chebi:81826				fluoroimide		N-p-fluorophenyl-2,3-dichloromaleimide	C10H4Cl2FNO2	InChI=1S/C10H4Cl2FNO2/c11-7-8(12)10(16)14(9(7)15)6-3-1-5(13)2-4-6/h1-4H	IPENDKRRWFURRE-UHFFFAOYSA-N	MK 23	2,3-dichloro-N-4-fluorophenylmaleimide	fluoromide	Fc1ccc(cc1)N1C(=O)C(Cl)=C(Cl)C1=O	260.04900	3,4-dichloro-1-(4-fluorophenyl)-1N-pyrrole-2,5-dione		chebi:55417	chebi:87195		cas	41205-21-4;	;pesticides	fluoroimide;	;kegg	C18551;	;reaxys	1534427;	;formula	C10H4Cl2FNO2
chebi:125760				LSM-37329		InChI=1S/C27H30N2O3S2/c30-20-25-27(23-14-12-22(13-15-23)11-10-21-7-2-1-3-8-21)24-19-28(16-4-5-17-29(24)25)34(31,32)26-9-6-18-33-26/h1-3,6-15,18,24-25,27,30H,4-5,16-17,19-20H2/t24-,25+,27+/m0/s1	DTWGTGRILLYOKN-ZWEKWIFMSA-N	C1CCN2[C@@H](CN(C1)S(=O)(=O)C3=CC=CS3)[C@H]([C@H]2CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	494.672	C27H30N2O3S2				lincs	LSM-37329;	;formula	C27H30N2O3S2
chebi:70100				1-[(2E,10E)-11-(3,4-methylenedioxyphenyl)-2,10-undecadienoyl]pyrrolidine		C22H29NO3	355.47060	VZDKNTSKFORBBF-MKICQXMISA-N	InChI=1S/C22H29NO3/c24-22(23-15-9-10-16-23)12-8-6-4-2-1-3-5-7-11-19-13-14-20-21(17-19)26-18-25-20/h7-8,11-14,17H,1-6,9-10,15-16,18H2/b11-7+,12-8+	O=C(\\C=C\\CCCCCC\\C=C\\c1ccc2OCOc2c1)N1CCCC1				pmid	21158422;	;formula	C22H29NO3
chebi:114979				5-methyl-N-[4-(2-pyridinyl)-2-thiazolyl]-2-furancarboxamide		InChI=1S/C14H11N3O2S/c1-9-5-6-12(19-9)13(18)17-14-16-11(8-20-14)10-4-2-3-7-15-10/h2-8H,1H3,(H,16,17,18)	C14H11N3O2S	285.323	CC1=CC=C(O1)C(=O)NC2=NC(=CS2)C3=CC=CC=N3	JBHGMEXQQLQBSO-UHFFFAOYSA-N				lincs	LSM-26441;	;formula	C14H11N3O2S
chebi:74662				(10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA		all-cis-(omega-3)-docosatetraenoyl-CoA	C43H70N7O17P3S	(10Z,13Z,16Z,19Z)-docosatetraenoyl-coenzyme A	BEEQBBPNTYBGDP-BUSXXEPMSA-N	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C22:4(omega-3)-CoA	InChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,30-32,36-38,42,53-54H,4,7,10,13,16-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-11-,15-14-/t32-,36-,37-,38+,42-/m1/s1	1082.03900		chebi:33184	chebi:51006		formula	C43H70N7O17P3S
chebi:9782				Tussilagine		C10H17NO3	COC(=O)[C@H]1[C@@H]2CCCN2C[C@@]1(C)O	199.247	Tussilagine	InChI=1S/C10H17NO3/c1-10(13)6-11-5-3-4-7(11)8(10)9(12)14-2/h7-8,13H,3-6H2,1-2H3/t7-,8+,10+/m0/s1	LADVYSUMGRTFSZ-QXFUBDJGSA-N				cas	80151-77-5;	;kegg	C10411;	;knapsack	C00002125;	;formula	C10H17NO3
chebi:65371				adxanthromycin A		(10S)-10-{[(9S)-3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl]peroxy}-3-(alpha-D-galactopyranosyloxy)-8-hydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid	C42H40O17	JQXRWMLDLWYXKW-KWEXCAGTSA-N	Cc1ccc2c(C(=O)c3c(C)c(C(O)=O)c(O)cc3[C@]2(C)OO[C@]2(C)c3ccc(C)c(O)c3C(=O)c3c(C)c(C(O)=O)c(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc23)c1O	InChI=1S/C42H40O17/c1-14-7-9-18-29(31(14)45)34(48)25-16(3)27(38(52)53)22(44)11-20(25)41(18,5)58-59-42(6)19-10-8-15(2)32(46)30(19)35(49)26-17(4)28(39(54)55)23(12-21(26)42)56-40-37(51)36(50)33(47)24(13-43)57-40/h7-12,24,33,36-37,40,43-47,50-51H,13H2,1-6H3,(H,52,53)(H,54,55)/t24-,33+,36+,37-,40+,41-,42-/m1/s1	816.75680		chebi:46953	chebi:35692	chebi:25702		pmid	10344578;	;formula	C42H40O17
chebi:65725				15-O-deacetylnimbolidin B		[H][C@]1(C[C@H](O)C(=C1C)[C@@]1(C)[C@H](CC(=O)OC)[C@@]2(C)[C@H](C[C@@H](OC(C)=O)[C@@]3(C)CO[C@@]([H])([C@H]1OC(=O)C(\\C)=C\\C)[C@]23[H])OC(C)=O)c1ccoc1	(2aR,3R,5S,5aR,6R,7R,8S,8aR,8bR)-3,5-bis(acetyloxy)-7-[(3R,5S)-3-(furan-3-yl)-5-hydroxy-2-methylcyclopent-1-en-1-yl]-6-(2-methoxy-2-oxoethyl)-2a,5a,7-trimethyldecahydro-2H-naphtho[1,8-bc]furan-8-yl (2E)-2-methylbut-2-enoate	C36H48O11	656.75970	BMWZKYUHNUEOJU-PNHGQMSBSA-N	InChI=1S/C36H48O11/c1-10-18(2)33(41)47-32-30-31-34(6,17-44-30)26(45-20(4)37)15-27(46-21(5)38)35(31,7)25(14-28(40)42-9)36(32,8)29-19(3)23(13-24(29)39)22-11-12-43-16-22/h10-12,16,23-27,30-32,39H,13-15,17H2,1-9H3/b18-10+/t23-,24+,25-,26-,27+,30-,31+,32-,34-,35+,36-/m1/s1		chebi:35681	chebi:51702	chebi:25248	chebi:47622	chebi:37407		pmid	16205005;	;formula	C36H48O11;	;reaxys	10233019
chebi:123764				N-[(2S,3R)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		C30H41N5O5	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	551.678	OBYISRQTVLJVSP-PBDKAQRYSA-N	InChI=1S/C30H41N5O5/c1-20-17-35(21(2)19-36)28(37)16-23-15-25(32-29(38)22-11-13-31-14-12-22)9-10-26(23)40-27(20)18-34(3)30(39)33-24-7-5-4-6-8-24/h9-15,20-21,24,27,36H,4-8,16-19H2,1-3H3,(H,32,38)(H,33,39)/t20-,21+,27-/m1/s1		chebi:25529		lincs	LSM-35206;	;formula	C30H41N5O5
chebi:94871				3-cyclohexyl-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-10-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	InChI=1S/C30H42N4O7S/c1-20-17-34(21(2)19-35)29(36)25-11-8-12-26(32-42(38,39)24-15-13-23(40-4)14-16-24)28(25)41-27(20)18-33(3)30(37)31-22-9-6-5-7-10-22/h8,11-16,20-22,27,32,35H,5-7,9-10,17-19H2,1-4H3,(H,31,37)/t20-,21+,27-/m0/s1	602.744	C30H42N4O7S	BOEAWUHMOQSHIW-ISCCLHIJSA-N		chebi:35358		lincs	LSM-6090;	;formula	C30H42N4O7S
chebi:37100				(S)-3-hydroxyoctanoic acid		(S)-beta-hydroxyoctanoic acid	(S)-beta-hydroxycaprylic acid	(3S)-3-hydroxy-octanoic acid	(3S)-3-hydroxyoctanoic acid	(S)-3-OH-caprylic acid	(S)-beta-OH-octanoic acid	NDPLAKGOSZHTPH-ZETCQYMHSA-N	CCCCC[C@H](O)CC(O)=O	160.21080	(S)-3-hydroxycaprylic acid	C8H16O3	(S)-beta-OH-caprylic acid	(S)-3-OH octanoic acid	InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1		chebi:37098		beilstein	1722649;	;formula	C8H16O3
chebi:103784				(2R)-2-[(4R,5R)-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-[2-(3-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		VXDFRUAWHFSTRR-LOYIFYEOSA-N	InChI=1S/C28H37N3O4S/c1-21-17-31(22(2)20-32)36(33,34)28-13-12-23(10-11-24-9-6-14-29-16-24)15-26(28)35-27(21)19-30(3)18-25-7-4-5-8-25/h6,9,12-16,21-22,25,27,32H,4-5,7-8,17-20H2,1-3H3/t21-,22-,27+/m1/s1	C28H37N3O4S	511.678	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)CC4CCCC4)[C@H](C)CO		chebi:35618		lincs	LSM-15128;	;formula	C28H37N3O4S
chebi:30363				isobutane		InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3	2-methylpropane	(CH3)2CH-CH3	E943b	R-600a	58.12220	NNPPMTNAJDCUHE-UHFFFAOYSA-N	C4H10	CC(C)C	isobutane		chebi:18310		wikipedia	Isobutane;	;beilstein	1730720;	;kegg	D04623;	;gmelin	1301;	;formula	C4H10;	;cas	75-28-5;	;pmid	24179026	24464945;	;reaxys	1730720
chebi:57260				2-methylbut-2-enoyl-CoA(4-)		2-methylbut-2-enoyl-CoA	3'-phosphonatoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) diphosphate]	845.60300	InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,18-,19-,20+,24-/m1/s1	CC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	C26H38N7O17P3S	PMWATMXOQQZNBX-DJVIHCHSSA-J		chebi:58342		formula	C26H38N7O17P3S
chebi:57662				S-carboxylatomethyl-L-cysteine(1-)		InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1	C5H8NO4S	(2R)-2-azaniumyl-3-[(carboxylatomethyl)sulfanyl]propanoate	S-(carboxylatomethyl)-L-cysteine	(2R)-2-ammonio-3-[(carboxylatomethyl)sulfanyl]propanoate	S-carboxymethyl-L-cysteine anion	GBFLZEXEOZUWRN-VKHMYHEASA-M	[NH3+][C@@H](CSCC([O-])=O)C([O-])=O	178.18600		chebi:35693	chebi:33558		formula	C5H8NO4S
chebi:123944				1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-10-[(4-methylphenyl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		580.697	InChI=1S/C30H36N4O6S/c1-20-13-15-24(16-14-20)41(38,39)32-26-12-8-11-25-28(26)40-27(21(2)17-34(29(25)36)22(3)19-35)18-33(4)30(37)31-23-9-6-5-7-10-23/h5-16,21-22,27,32,35H,17-19H2,1-4H3,(H,31,37)/t21-,22-,27+/m1/s1	C30H36N4O6S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO	IAQUYCHTUWTPPM-LOYIFYEOSA-N		chebi:35358		lincs	LSM-35386;	;formula	C30H36N4O6S
chebi:71970		chebi:32055		proansamycin X		Proansamycin X	(6Z,8E,10S,11S,12R,13R,14R,15R,16R,17S,18S,19Z)-11,13,15,17,22,24-hexahydroxy-6,10,12,14,16,18,20,23-octamethyl-11,12,13,14,15,16,17,18,23,24-decahydro-1H-3,25-methano-4-benzazacyclotricosine-1,5,21,26(4H,10H)-tetrone	proansamycin X	C35H47NO10	MHOUUNHTVCQAIF-BTYVTDDSSA-N	641.74840	C[C@H]1\\C=C\\C=C(C)/C(=O)NC2=CC(=O)C3=C(C(O)C(C)C(O)=C3C(=O)\\C(C)=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O	InChI=1S/C35H47NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-21,27-28,30-31,33,38-39,41-44H,1-8H3,(H,36,46)/b10-9+,15-11-,17-12-/t14-,16-,18+,19+,20+,21?,27-,28-,30+,31+,33?/m0/s1		chebi:25830	chebi:24995	chebi:51689		kegg	C12176;	;formula	C35H47NO10;	;lipid_maps_instance	LMPK05000006;	;cas	246255-43-6;	;metacyc	CPD-10241;	;pmid	10430893	16681144
chebi:128997				(1R,2aS,8bS)-N-(4-fluorophenyl)-1-(hydroxymethyl)-4-(1-oxobutyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		InChI=1S/C22H24FN3O3/c1-2-5-20(28)25-12-18-21(16-6-3-4-7-17(16)25)19(13-27)26(18)22(29)24-15-10-8-14(23)9-11-15/h3-4,6-11,18-19,21,27H,2,5,12-13H2,1H3,(H,24,29)/t18-,19+,21+/m1/s1	C22H24FN3O3	CSSMSPNQBLKMRG-DYXWJJEUSA-N	CCCC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=CC=C41	397.443				lincs	LSM-40549;	;formula	C22H24FN3O3
chebi:15542		chebi:26972	chebi:9562	chebi:15238		thiophene-2-carbonyl-CoA		877.67018	C26H38N7O17P3S2	APTYNAZODMUFPO-CITAKDKDSA-N	InChI=1S/C26H38N7O17P3S2/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)15-4-3-8-54-15)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(35)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-14,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1	Thiophene-2-carbonyl-CoA	thiophene-2-carbonyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(thiophene-2-carbonyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccs1		chebi:17984		kegg	C07347;	;formula	C26H38N7O17P3S2
chebi:89221				DG(18:1(9Z)/20:3(5Z,8Z,11Z)/0:0)		Diacylglycerol	DG(18:1/20:3)	Diglyceride	Diacylglycerol(18:1/20:3)	645.009	Diacylglycerol(18:1w9/20:3w9)	DAG(18:1w9/20:3w9)	DAG(18:1n9/20:3n9)	DAG(18:1/20:3)	DQSFBANQICKGFN-UONOXIPDSA-N	(2S)-1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate	DG(38:4)	DAG(38:4)	DG(18:1n9/20:3n9)	C41H72O5	DG(18:1w9/20:3w9)	InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21-22,24,28,30,39,42H,3-16,20,23,25-27,29,31-38H2,1-2H3/b19-17-,21-18-,24-22-,30-28-/t39-/m0/s1	O(C[C@](CO)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])C(CCCCCCC/C=C\\CCCCCCCC)=O	Diacylglycerol(38:4)	Diacylglycerol(18:1n9/20:3n9)	1-Oleoyl-2-meadoyl-sn-glycerol		chebi:18035		hmdb	HMDB07226;	;pmid	20671299;	;formula	C41H72O5
chebi:79695				17-Methylandrosta-2,4-dieno[2,3-d]isoxazol-17beta-ol		327.46050	NYIRPOUXYQWAQW-OBQKJFGGSA-N	C21H29NO2	InChI=1S/C21H29NO2/c1-19-11-13-12-22-24-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)23/h10,12,15-17,23H,4-9,11H2,1-3H3/t15-,16+,17+,19+,20+,21+/m1/s1	C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@]12C				kegg	C15177;	;formula	C21H29NO2
chebi:89983				LPS core		AAXCQFOXUJMCCW-PETQGJDISA-N	Core oligosaccharide lipid A	Ra-LPS	C175H317N5O101P6	Endotoxin Lipopolysaccharide core	4293.212	InChI=1S/C175H317N5O101P6/c1-8-14-20-26-32-38-39-45-51-57-63-69-118(202)252-98(67-61-55-49-43-36-30-24-18-12-5)77-120(204)261-152-123(180-116(200)76-97(66-60-54-48-42-35-29-23-17-11-4)251-117(201)68-62-56-50-44-37-31-25-19-13-6)160(246-91-112-130(211)151(260-119(203)75-96(192)65-59-53-47-41-34-28-22-16-10-3)122(162(257-112)280-284(236,237)238)179-115(199)74-95(191)64-58-52-46-40-33-27-21-15-9-2)259-114(150(152)277-282(230,231)232)93-248-173(170(224)225)80-107(272-174(171(226)227)78-105(128(209)144(273-174)99(193)81-181)271-175(172(228)229)79-106(276-285(239,240)249-72-70-176)129(210)145(274-175)100(194)82-182)149(148(275-173)103(197)85-185)265-167-142(223)155(159(147(264-167)102(196)84-184)279-287(243,244)281-286(241,242)250-73-71-177)268-166-141(222)154(139(220)143(262-166)104(198)90-245-164-138(219)136(217)156(278-283(233,234)235)146(263-164)101(195)83-183)266-165-140(221)153(131(212)113(258-165)92-247-163-137(218)133(214)125(206)109(87-187)254-163)267-168-158(135(216)127(208)110(88-188)255-168)270-169-157(134(215)126(207)111(89-189)256-169)269-161-121(178-94(7)190)132(213)124(205)108(86-186)253-161/h95-114,121-169,181-189,191-198,205-223H,8-93,176-177H2,1-7H3,(H,178,190)(H,179,199)(H,180,200)(H,224,225)(H,226,227)(H,228,229)(H,239,240)(H,241,242)(H,243,244)(H2,230,231,232)(H2,233,234,235)(H2,236,237,238)/t95-,96-,97-,98-,99+,100+,101+,102+,103+,104+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,121-,122-,123-,124-,125+,126-,127+,128+,129+,130-,131-,132-,133+,134+,135+,136-,137-,138+,139-,140-,141+,142+,143-,144-,145-,146-,147-,148-,149+,150-,151-,152-,153+,154+,155-,156+,157-,158-,159-,160-,161+,162-,163+,164?,165?,166?,167?,168-,169?,173-,174-,175-/m1/s1	Endotoxin LPS core	Lipopolysaccharide Ra component	Core oligosaccharide	(2R,4R,5S,6R)-5-{[(3S,4R,5R,6R)-5-[({[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4S,5R,6R)-6-[(1S)-2-{[(3S,4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-5-(phosphonooxy)oxan-2-yl]oxy}-1-hydroxyethyl]-4-{[(3R,4S,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3-{[(3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxyoxan-2-yl]oxy}-4-{[(2R,4R,5S,6R)-4-{[(2R,4R,5R,6R)-4-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-carboxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy}-2-carboxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy}-6-[(1S)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-5-[(3R)-3-(dodecanoyloxy)tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid	[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O)O[C@@H]4[C@H](C(O[C@@H]([C@H]4O)CO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@@H]6[C@@H](C(O[C@@H]([C@H]6O)[C@H](COC7[C@H]([C@H]([C@@H]([C@H](O7)[C@H](CO)O)OP(=O)(O)O)O)O)O)O[C@@H]8[C@@H](C(O[C@@H]([C@H]8OP(=O)(OP(=O)(O)OCCN)O)[C@H](CO)O)O[C@H]9[C@@H](C[C@@](O[C@@H]9[C@H](CO)O)(C(O)=O)OC[C@@H]%10[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O%10)OC[C@@H]%11[C@H]([C@@H]([C@H]([C@H](O%11)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O[C@@]%12(C[C@H]([C@@H]([C@H](O%12)[C@H](CO)O)O)O[C@@]%13(C[C@H]([C@@H]([C@H](O%13)[C@H](CO)O)O)OP(=O)(OCCN)O)C(O)=O)C(O)=O)O)O)O	Lipopolysaccharide core endotoxin				wikipedia	Lipopolysaccharide;	;hmdb	HMDB13471;	;pmid	14754910;	;formula	C175H317N5O101P6;	;metacyc	CPD0-2271
chebi:131047				LSM-42595		InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-11-16(12-24)5-7-19(18)30-10-9-17-6-8-20(29-4)21(31-17)14-26(3)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17+,20-,21+/m1/s1	C23H31N3O5	429.510	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C	QSJJIXXWPSYZRO-UWGQAIRJSA-N		chebi:24995		lincs	LSM-42595;	;formula	C23H31N3O5
chebi:53274				glyoxylate ester		C2HO3R	[H]C(=O)C(=O)O[*]	glyoxylate esters	73.02750		chebi:33308	chebi:17478		formula	C2HO3R
chebi:100431				LSM-11806		InChI=1S/C19H21N3OS/c1-3-5-13-6-8-14(9-7-13)18-16(10-20)22(17(18)11-23)19-21-15(4-2)12-24-19/h3,5-9,12,16-18,23H,4,11H2,1-2H3/t16-,17-,18+/m1/s1	339.456	SLFKQKCTISPXPS-KURKYZTESA-N	C19H21N3OS	CCC1=CSC(=N1)N2[C@@H]([C@H]([C@H]2C#N)C3=CC=C(C=C3)C=CC)CO				lincs	LSM-11806;	;formula	C19H21N3OS
chebi:125702				[(3aR,4S,9bR)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-1-[(4-methyl-4H-imidazol-2-yl)sulfonyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol		C26H28N4O4S	CC1C=NC(=N1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C#CC5=CC=C(C=C5)OC)N([C@@H]3CO)C	InChI=1S/C26H28N4O4S/c1-17-15-27-26(28-17)35(32,33)30-13-12-21-24(16-31)29(2)23-11-8-19(14-22(23)25(21)30)5-4-18-6-9-20(34-3)10-7-18/h6-11,14-15,17,21,24-25,31H,12-13,16H2,1-3H3/t17?,21-,24-,25-/m1/s1	492.592	JIACUDNUQKRFPQ-JYTPXTGVSA-N				lincs	LSM-37271;	;formula	C26H28N4O4S
chebi:67252				farnesyl acetone		CC(=O)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	farnesylacetone	(E,E)-farnesylacetone	262.43020	(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one	(E,E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one	trans,trans-farnesylacetone	LTUMRKDLVGQMJU-IUBLYSDUSA-N	C18H30O	InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+		chebi:26872		formula	C18H30O;	;cas	1117-52-8;	;patent	WO2009019132	EP2188240	US2010204520;	;reaxys	1725396;	;pmid	6203810	16462080	411588	7736867	2561085;	;metacyc	CPD-12898
chebi:96928				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		MEJUTVOAQGGYHA-MZKRTTBSSA-N	C24H37N5O3	443.583	InChI=1S/C24H37N5O3/c1-18-7-5-8-21(11-18)13-27(4)15-23-19(2)12-29(20(3)16-30)24(31)9-6-10-28-14-22(17-32-23)25-26-28/h5,7-8,11,14,19-20,23,30H,6,9-10,12-13,15-17H2,1-4H3/t19-,20+,23-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC(=C3)C)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-8307;	;formula	C24H37N5O3
chebi:116366				N-(3-methylphenyl)-4-(4-nitrophenyl)-2-phenyl-5-thiazolecarboxamide		InChI=1S/C23H17N3O3S/c1-15-6-5-9-18(14-15)24-22(27)21-20(16-10-12-19(13-11-16)26(28)29)25-23(30-21)17-7-3-2-4-8-17/h2-14H,1H3,(H,24,27)	CC1=CC(=CC=C1)NC(=O)C2=C(N=C(S2)C3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-]	415.466	C23H17N3O3S	FOBVSAMPFBXORL-UHFFFAOYSA-N				lincs	LSM-27820;	;formula	C23H17N3O3S
chebi:84307				(12Z,15Z,18Z,21Z,24Z)-2-hydroxytriacontapentaenoate		InChI=1S/C30H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(31)30(32)33/h6-7,9-10,12-13,15-16,18-19,29,31H,2-5,8,11,14,17,20-28H2,1H3,(H,32,33)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18-	457.70880	GZYKLSAPTLKGNM-WMPRHZDHSA-M	(12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoate	2-OH-30:5n-6	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC(O)C([O-])=O	2-hydroxy-(12Z,15Z,18Z,21Z,24Z)-triacontapentaenoate	C30H49O3		chebi:76176	chebi:58950	chebi:131871		formula	C30H49O3
chebi:67496				3'-hydroxy-4,6,4'-trimethoxyaurone		YUECETOWCFGWQI-APSNUPSMSA-N	328.31600	(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3(2H)-one	InChI=1S/C18H16O6/c1-21-11-8-14(23-3)17-15(9-11)24-16(18(17)20)7-10-4-5-13(22-2)12(19)6-10/h4-9,19H,1-3H3/b16-7-	C18H16O6	COc1cc2O\\C(=C/c3ccc(OC)c(O)c3)C(=O)c2c(OC)c1		chebi:85967		pmid	21504148;	;formula	C18H16O6;	;reaxys	43306
chebi:30819				cis-urocanate		InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/b2-1-	(2Z)-3-(1H-imidazol-4-yl)prop-2-enoate	137.11618	C6H5N2O2	[O-]C(=O)\\C=C/c1c[nH]cn1	LOIYMIARKYCTBW-UPHRSURJSA-M		chebi:27247		beilstein	5735281;	;formula	C6H5N2O2
chebi:88056				ganglioside GM1/1b(1-)				chebi:79346		formula	
chebi:31920				Norsanguinine		Norsanguinine	O[C@@H]1C[C@@H]2Oc3c4c(CNCC[C@@]24C=C1)ccc3O	259.301	C15H17NO3	UAJBMQOTHJIJOI-WBIUFABUSA-N	InChI=1S/C15H17NO3/c17-10-3-4-15-5-6-16-8-9-1-2-11(18)14(13(9)15)19-12(15)7-10/h1-4,10,12,16-18H,5-8H2/t10-,12-,15-/m0/s1				kegg	C12253;	;formula	C15H17NO3
chebi:91362				3-[4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethyl-3-pyrazolyl]phenyl]-1,1-dimethylurea		C30H33N7O	507.630	CCN1C=C(C(=N1)C2=CC=C(C=C2)NC(=O)N(C)C)C3=C4C=C(NC4=NC=C3)C5=CC(=CC=C5)CN(C)C	QTBWCSQGBMPECM-UHFFFAOYSA-N	InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)				lincs	LSM-1062;	;formula	C30H33N7O
chebi:124258				N-[(2S,3S)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide		552.620	YDROTQNFRPJPRD-QSAFDGGLSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	InChI=1S/C29H36N4O7/c1-17-13-33(18(2)15-34)27(35)11-20-10-21(30-28(36)19-4-5-19)6-8-23(20)40-26(17)14-32(3)29(37)31-22-7-9-24-25(12-22)39-16-38-24/h6-10,12,17-19,26,34H,4-5,11,13-16H2,1-3H3,(H,30,36)(H,31,37)/t17-,18-,26+/m0/s1	C29H36N4O7				lincs	LSM-35700;	;formula	C29H36N4O7
chebi:95491				4,4,4-trifluoro-N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbutanamide		CMMUKIKJYLMGMW-HLLBOEOZSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)CCC(F)(F)F)N=N2)[C@@H](C)CO	InChI=1S/C20H32F3N5O4/c1-14-9-28(15(2)12-29)19(31)5-4-8-27-10-16(24-25-27)13-32-17(14)11-26(3)18(30)6-7-20(21,22)23/h10,14-15,17,29H,4-9,11-13H2,1-3H3/t14-,15+,17-/m1/s1	463.495	C20H32F3N5O4		chebi:24995		lincs	LSM-6870;	;formula	C20H32F3N5O4
chebi:112497				(8S,9S)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C26H39N5O5/c1-19-14-30(20(2)17-32)25(33)9-5-10-31-22(13-27-28-31)18-36-24(19)16-29(3)15-21-7-4-8-23-26(21)35-12-6-11-34-23/h4,7-8,13,19-20,24,32H,5-6,9-12,14-18H2,1-3H3/t19-,20-,24+/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)[C@@H](C)CO	501.619	C26H39N5O5	XBPVHNZVBFLVIV-MZLICYQSSA-N		chebi:24995		lincs	LSM-23909;	;formula	C26H39N5O5
chebi:29629				Methylstyrylpyron		DDJMTYQKHHPPOP-QPJJXVBHSA-N	Cc1c(O)cc(\\C=C\\c2ccc(O)cc2)oc1=O	244.243	InChI=1S/C14H12O4/c1-9-13(16)8-12(18-14(9)17)7-4-10-2-5-11(15)6-3-10/h2-8,15-16H,1H3/b7-4+	Methylstyrylpyron	C14H12O4				kegg	C12090;	;formula	C14H12O4
chebi:112057				1-cyclohexyl-3-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H40N4O4	InChI=1S/C25H40N4O4/c1-17-14-28(3)18(2)16-33-22-12-11-20(27-25(31)26-19-9-7-6-8-10-19)13-21(22)24(30)29(4)15-23(17)32-5/h11-13,17-19,23H,6-10,14-16H2,1-5H3,(H2,26,27,31)/t17-,18+,23+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C	ZWOJFBYNCHARNU-YZZKKUAISA-N	460.610		chebi:24995		lincs	LSM-23470;	;formula	C25H40N4O4
chebi:109101				4-(2,4-dichlorophenyl)-2-[(1-oxo-2-phenylethyl)amino]-3-thiophenecarboxamide		XMGIGDNDRCSVQI-UHFFFAOYSA-N	C1=CC=C(C=C1)CC(=O)NC2=C(C(=CS2)C3=C(C=C(C=C3)Cl)Cl)C(=O)N	C19H14Cl2N2O2S	InChI=1S/C19H14Cl2N2O2S/c20-12-6-7-13(15(21)9-12)14-10-26-19(17(14)18(22)25)23-16(24)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2,(H2,22,25)(H,23,24)	405.299		chebi:22160		lincs	LSM-20499;	;formula	C19H14Cl2N2O2S
chebi:118564				1-(2-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyl-1-triazolyl)ethyl]-3-oxanyl]urea		C20H28FN5O3	405.467	CCCC1=CN(N=N1)CC[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3F	JUDGCNLDIJTAJU-LZQZEXGQSA-N	InChI=1S/C20H28FN5O3/c1-2-5-14-12-26(25-24-14)11-10-15-8-9-18(19(13-27)29-15)23-20(28)22-17-7-4-3-6-16(17)21/h3-4,6-7,12,15,18-19,27H,2,5,8-11,13H2,1H3,(H2,22,23,28)/t15-,18-,19+/m1/s1				lincs	LSM-30013;	;formula	C20H28FN5O3
chebi:37161				fumarylacetate		InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1+	(2E)-4-oxohex-2-enedioate	156.09296	SOXXPQLIZIPMIZ-OWOJBTEDSA-L	C6H4O5	[O-]C(=O)CC(=O)\\C=C\\C([O-])=O		chebi:12040		formula	C6H4O5
chebi:124987				2-(1H-imidazol-5-yl)ethyl-trimethylammonium		C[N+](C)(C)CCC1=CN=CN1	InChI=1S/C8H16N3/c1-11(2,3)5-4-8-6-9-7-10-8/h6-7H,4-5H2,1-3H3,(H,9,10)/q+1	C8H16N3	SRANXDVUQSKKNX-UHFFFAOYSA-N	154.233		chebi:18000		lincs	LSM-36447;	;formula	C8H16N3
chebi:63740				P(1),P(6)-bis(5'-adenosyl)hexaphosphate(6-)		PZCFFCOJNXGTIM-XPWFQUROSA-H	990.29910	P(1),P(6)-bis(5'-adenosyl)hexaphosphate	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	C20H24N10O25P6	InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/p-6/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1				formula	C20H24N10O25P6
chebi:112116				N-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide		C29H39N3O5	InChI=1S/C29H39N3O5/c1-19-15-32(16-21-10-11-21)20(2)18-37-26-13-12-22(14-24(26)29(34)31(3)17-27(19)36-5)30-28(33)23-8-6-7-9-25(23)35-4/h6-9,12-14,19-21,27H,10-11,15-18H2,1-5H3,(H,30,33)/t19-,20-,27+/m0/s1	509.638	QPDXZJGVGOHLSD-OWOAZTCBSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4		chebi:24995		lincs	LSM-23528;	;formula	C29H39N3O5
chebi:83430				(E)-flumorph		InChI=1S/C21H22FNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+	(2E)-3-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-(morpholin-4-yl)prop-2-en-1-one	371.40210	COc1ccc(cc1OC)C(=C\\C(=O)N1CCOCC1)\\c1ccc(F)cc1	C21H22FNO4	BKBSMMUEEAWFRX-NBVRZTHBSA-N		chebi:35618	chebi:51750		reaxys	14811005;	;formula	C21H22FNO4
chebi:113175				4-(3-methylanilino)-4-oxobutanoic acid (4-bromophenyl)methyl ester		CC1=CC(=CC=C1)NC(=O)CCC(=O)OCC2=CC=C(C=C2)Br	C18H18BrNO3	InChI=1S/C18H18BrNO3/c1-13-3-2-4-16(11-13)20-17(21)9-10-18(22)23-12-14-5-7-15(19)8-6-14/h2-8,11H,9-10,12H2,1H3,(H,20,21)	376.245	KAGHTNIGBARZLK-UHFFFAOYSA-N		chebi:33308		lincs	LSM-24586;	;formula	C18H18BrNO3
chebi:117392				2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide		471.522	InChI=1S/C25H30FN3O5/c1-29(2)13-24(32)28-17-6-7-21-19(9-17)20-10-18(33-22(14-30)25(20)34-21)11-23(31)27-12-15-4-3-5-16(26)8-15/h3-9,18,20,22,25,30H,10-14H2,1-2H3,(H,27,31)(H,28,32)/t18-,20-,22+,25+/m1/s1	C25H30FN3O5	AANFNNZNKVIOFO-NARIEAHCSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=CC(=CC=C4)F		chebi:22475		lincs	LSM-28841;	;formula	C25H30FN3O5
chebi:92833				2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]pyrimidine		C16H18N4O2	C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4	298.340	InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2	OQDPVLVUJFGPGQ-UHFFFAOYSA-N				lincs	LSM-3057;	;formula	C16H18N4O2
chebi:43419		chebi:36236	chebi:43417		isoursodeoxycholic acid		392.57200	3beta,7beta-Dihydroxy-5beta-cholanoic acid	3beta,7beta-dihydroxy-5beta-cholan-24-oic acid	3beta,7beta-Dihydroxy-5beta-cholan-24-oic acid	(3beta,5beta,7beta)-3,7-dihydroxycholan-24-oic acid	[H][C@@]12C[C@@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CCC(O)=O	Isoursodeoxycholic acid	isoursodeoxycholic acid	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1	ISO-URSODEOXYCHOLIC ACID	C24H40O4	RUDATBOHQWOJDD-DNMBCGTGSA-N		chebi:23775		beilstein	4710930;	;pdbechem	IU5;	;kegg	C17662;	;hmdb	HMDB00686;	;formula	C24H40O4	392.57200;	;lipid_maps_instance	LMST04010035;	;cas	78919-26-3;	;reaxys	4710930;	;pmid	1918882	9126801	1940629
chebi:131340				1-cyclopentylethanol		alpha-Methylcyclopentanemethanol	1-cyclopentylethan-1-ol	WPCMSUSLCWXTKB-UHFFFAOYSA-N	114.186	InChI=1S/C7H14O/c1-6(8)7-4-2-3-5-7/h6-8H,2-5H2,1H3	1-hydroxyethylcyclopentane	C7H14O	OC(C1CCCC1)C		chebi:35681		cas	52829-98-8;	;reaxys	2069851;	;formula	C7H14O
chebi:59643				thia fatty acid		sulfur-containing fatty acids	thia fatty acids	sulfur-containing fatty acid		chebi:35366	chebi:33576		pmid	15949791	9030189	15825830;	;formula	
chebi:99418				LSM-10797		C29H33FN2O5S	APRVPIVHITUHLQ-UMQWNRPGSA-N	540.648	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC(=C4)F)[C@H](C)CO	InChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)27-14-7-6-13-26(27)25-12-5-4-9-22(25)19-37-28(20)17-31(3)38(35,36)24-11-8-10-23(30)15-24/h4-15,20-21,28,33H,16-19H2,1-3H3/t20-,21-,28-/m1/s1		chebi:35358		lincs	LSM-10797;	;formula	C29H33FN2O5S
chebi:61676				gorlic acid		XADKGDBMULSEAC-MMTGSJLXSA-N	13R-(2-cyclopenten-1-yl)-6Z-tridecenoic acid	InChI=1S/C18H30O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h2,4,11,14,17H,1,3,5-10,12-13,15-16H2,(H,19,20)/b4-2-/t17-/m0/s1	13-(1R)-Cp 6c-13:1	(6Z)-13-[(1R)-cyclopent-2-en-1-yl]tridec-6-enoic acid	278.42960	13-Cp 6c-13:1	OC(=O)CCCC\\C=C/CCCCCC[C@@H]1CCC=C1	Gorlisaeure	C18H30O2	13R-Cyclopent-2-enyl-tridec-cis-6-ensaeure		chebi:61673		formula	C18H30O2;	;lipid_maps_instance	LMFA01140020
chebi:49230				(1R,6R)-gamma-himachalene		6beta-himachal-4,10-diene	PUWNTRHCKNHSAT-UONOGXRCSA-N	InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+/m0/s1	(4aR,9aR)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene	[H][C@@]12CCC(C)=C[C@@]1([H])C(C)(C)CCC=C2C	C15H24	204.35106		chebi:49226		formula	C15H24
chebi:124682				1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		InChI=1S/C32H41N5O5/c1-20(2)33-32(41)36(5)18-29-21(3)17-37(22(4)19-38)30(39)16-24-15-25(13-14-28(24)42-29)34-31(40)35-27-12-8-10-23-9-6-7-11-26(23)27/h6-15,20-22,29,38H,16-19H2,1-5H3,(H,33,41)(H2,34,35,40)/t21-,22-,29+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	JDCHXCNXENSYDX-QLVXXPONSA-N	C32H41N5O5	575.700				lincs	LSM-36124;	;formula	C32H41N5O5
chebi:127598				(5S,8S)-8-methyl-5-propan-2-yl-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		KMVPRHZQAHHWPR-CMPLNLGQSA-N	266.340	InChI=1S/C13H22N4O2/c1-9(2)12-7-19-8-17-11(6-14-16-17)5-4-10(3)13(18)15-12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,15,18)/t10-,12+/m0/s1	C13H22N4O2	C[C@H]1CCC2=CN=NN2COC[C@@H](NC1=O)C(C)C				lincs	LSM-39155;	;formula	C13H22N4O2
chebi:31865				Moperone hydrochloride		C22H26FNO2.HCl	Moperone hydrochloride				kegg	D01105;	;formula	C22H26FNO2.HCl
chebi:6438				levobunolol		CC(C)(C)NC[C@H](O)COc1cccc2C(=O)CCCc12	291.38534	IXHBTMCLRNMKHZ-LBPRGKRZSA-N	InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1	5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one	levobunololum	(S)-5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-1(2H)-naphthalenone	(-)-Bunolol	Levobunolol	C17H25NO3		chebi:3992	chebi:35618	chebi:35533		wikipedia	Levobunolol;	;beilstein	6484587;	;lincs	LSM-6578;	;kegg	C07914	D08115;	;hmdb	HMDB15341;	;formula	C17H25NO3;	;drugbank	DB01210;	;cas	47141-42-4;	;patent	US2011275617	US2011263638	WO2011140194	WO2008002929;	;pmid	3058836	2873545	21368570	20960417	3067745	3881032	3912600	3062528	3513594	23390358	3050679	2881799	19626454	3019819;	;reaxys	6484587
chebi:17275		chebi:1179	chebi:19668	chebi:11604		2-isopropylmaleic acid		NJMGRJLQRLFQQX-HYXAFXHYSA-N	2-Isopropylmaleate	beta-Isopropylmaleate	(2Z)-2-(propan-2-yl)but-2-enedioic acid	CC(C)C(\\C(O)=O)=C\\C(O)=O	C7H10O4	2-isopropylmaleic acid	InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-	158.15190		chebi:35692		kegg	C02631;	;formula	C7H10O4
chebi:28346		chebi:6776	chebi:25202		mescaline		Mescaline	C11H17NO3	Meskalin	Mescalin	211.25760	TMPEA	3,4,5-trimethoxyphenylethylamine	1-amino-2-(3,4,5-trimethoxyphenyl)ethane	RHCSKNNOAZULRK-UHFFFAOYSA-N	InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3	COc1cc(CCN)cc(OC)c1OC	3,4,5-trimethoxyphenethylamine	mezcalina	3,4,5-trimethoxybenzeneethanamine	mescalina	2-(3,4,5-trimethoxyphenyl)ethanamine		chebi:51683		wikipedia	Mescaline;	;beilstein	1374088;	;kegg	C06546;	;formula	C11H17NO3;	;cas	54-04-6;	;pmid	20890669	25036425	22251567	14516493	22900815;	;knapsack	C00001419;	;reaxys	1374088
chebi:128327				N-[[(4R,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		ZXOCSHLRVHMIRD-UMEGOILYSA-N	C27H35N3O5S	InChI=1S/C27H35N3O5S/c1-19-16-30(20(2)18-31)36(33,34)26-9-8-23(22-6-4-5-7-22)15-24(26)35-25(19)17-29(3)27(32)14-21-10-12-28-13-11-21/h6,8-13,15,19-20,25,31H,4-5,7,14,16-18H2,1-3H3/t19-,20-,25-/m1/s1	513.651	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@H](C)CO		chebi:35618		lincs	LSM-39882;	;formula	C27H35N3O5S
chebi:121889				1-(3-methoxyphenyl)-3-(4-phenylbutyl)urea		InChI=1S/C18H22N2O2/c1-22-17-12-7-11-16(14-17)20-18(21)19-13-6-5-10-15-8-3-2-4-9-15/h2-4,7-9,11-12,14H,5-6,10,13H2,1H3,(H2,19,20,21)	C18H22N2O2	298.380	TYECHBPQPJADGA-UHFFFAOYSA-N	COC1=CC=CC(=C1)NC(=O)NCCCCC2=CC=CC=C2				lincs	LSM-33332;	;formula	C18H22N2O2
chebi:119888				1-(4-ethoxyphenyl)-3-(5-isoquinolinyl)thiourea		C18H17N3OS	InChI=1S/C18H17N3OS/c1-2-22-15-8-6-14(7-9-15)20-18(23)21-17-5-3-4-13-12-19-11-10-16(13)17/h3-12H,2H2,1H3,(H2,20,21,23)	VLNSVTSRPOFHBE-UHFFFAOYSA-N	323.414	CCOC1=CC=C(C=C1)NC(=S)NC2=CC=CC3=C2C=CN=C3				lincs	LSM-31332;	;formula	C18H17N3OS
chebi:103765				4-[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		471.614	MGOWLZBQMGKWLP-JXQFQVJHSA-N	C25H33N3O4S	InChI=1S/C25H33N3O4S/c1-5-12-27(4)16-24-18(2)15-28(19(3)17-29)33(30,31)25-11-10-22(13-23(25)32-24)21-8-6-20(14-26)7-9-21/h6-11,13,18-19,24,29H,5,12,15-17H2,1-4H3/t18-,19-,24-/m0/s1	CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=C(C=C3)C#N)[C@@H](C)CO)C		chebi:18379		lincs	LSM-15109;	;formula	C25H33N3O4S
chebi:68892				Grahamine C, (rel)-		C35H46N2O9	638.74770	InChI=1S/C35H46N2O9/c1-6-18(2)31(39)45-27-15-21-13-23(17-25(27)37(21)5)44-32(40)29-28(19-10-8-7-9-11-19)30(35(29,3)34(42)43)33(41)46-26-14-20-12-22(38)16-24(26)36(20)4/h6-11,20-30,38H,12-17H2,1-5H3,(H,42,43)/b18-6-/t20-,21-,22+,23-,24+,25+,26+,27+,28?,29?,30?,35?/m0/s1	rel-1-methyl-2-{[(3alpha-hydroxytropo-6beta-yl)oxy]carbonyl}-4-{[((6beta-angeloyloxy)-3alpha-yl)oxy]carbonyl}-3-phenylcyclobutanecarboxylic acid	[H][C@]12C[C@@H](O)C[C@]([H])([C@@H](C1)OC(=O)C1C(C(C(=O)O[C@H]3C[C@@]4([H])C[C@@H](OC(=O)C(\\C)=C/C)[C@@]([H])(C3)N4C)C1(C)C(O)=O)c1ccccc1)N2C	GASKASBXVJUTPJ-DJJAPDROSA-N				pmid	22047009;	;formula	C35H46N2O9
chebi:120039				5-nitro-2-thiophenecarboxylic acid [2-oxo-2-(1-phenylethylamino)ethyl] ester		C15H14N2O5S	InChI=1S/C15H14N2O5S/c1-10(11-5-3-2-4-6-11)16-13(18)9-22-15(19)12-7-8-14(23-12)17(20)21/h2-8,10H,9H2,1H3,(H,16,18)	NHJYQKGRAJXZSA-UHFFFAOYSA-N	334.349	CC(C1=CC=CC=C1)NC(=O)COC(=O)C2=CC=C(S2)[N+](=O)[O-]				lincs	LSM-31482;	;formula	C15H14N2O5S
chebi:96405				(2S,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[2-(2-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=N3)O[C@@H]1CN(C)CC4CCCC4)[C@H](C)CO	C28H36N4O3	InChI=1S/C28H36N4O3/c1-20-16-32(21(2)19-33)28(34)25-14-23(11-12-24-10-6-7-13-29-24)15-30-27(25)35-26(20)18-31(3)17-22-8-4-5-9-22/h6-7,10,13-15,20-22,26,33H,4-5,8-9,16-19H2,1-3H3/t20-,21+,26+/m0/s1	CLQLHKYRPGBFMB-LZCXECNNSA-N	476.611		chebi:35618		lincs	LSM-7784;	;formula	C28H36N4O3
chebi:49659		chebi:33208	chebi:49658		mercury diiodide		diiodomercury	I[Hg]I	mercury diiodide	YFDLHELOZYVNJE-UHFFFAOYSA-L	mercury(II) iodide	454.39894	MERCURY (II) IODIDE	mercuric iodide	mercury(2+) iodide	InChI=1S/Hg.2HI/h;2*1H/q+2;;/p-2	HgI2				wikipedia	Mercury(II)_iodide;	;pdbechem	HGI;	;formula	454.39894	HgI2;	;gmelin	277788;	;cas	7774-29-0;	;drugbank	DB04445
chebi:30394				hexakis(pyridine)nickel(2+)		hexakis(pyridine)nickel(II)	C30H30N6Ni	533.29304	InChI=1S/6C5H5N.Ni/c6*1-2-4-6-5-3-1;/h6*1-5H;/q;;;;;;+2	YMCHEAMBCNIJLW-UHFFFAOYSA-N	[Ni(py)6](2+)	C1=CC=[N](C=C1)[Ni++]([N]1=CC=CC=C1)([N]1=CC=CC=C1)([N]1=CC=CC=C1)([N]1=CC=CC=C1)[N]1=CC=CC=C1	hexakis(pyridine)nickel(2+)				gmelin	361283;	;formula	C30H30N6Ni
chebi:105473				3-nitro-N-(2-pyridinylmethylideneamino)benzamide		C1=CC=NC(=C1)C=NNC(=O)C2=CC(=CC=C2)[N+](=O)[O-]	InChI=1S/C13H10N4O3/c18-13(10-4-3-6-12(8-10)17(19)20)16-15-9-11-5-1-2-7-14-11/h1-9H,(H,16,18)	270.244	BDIPDGBKQLKZNG-UHFFFAOYSA-N	C13H10N4O3				lincs	LSM-16836;	;formula	C13H10N4O3
chebi:129217				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		C29H32Cl2N4O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO	571.496	GNLIZSFOCYRQDY-BATDWUPUSA-N	InChI=1S/C29H32Cl2N4O4/c1-18-14-35(19(2)17-36)29(38)23-13-22(33-28(37)21-8-10-32-11-9-21)5-7-26(23)39-27(18)16-34(3)15-20-4-6-24(30)25(31)12-20/h4-13,18-19,27,36H,14-17H2,1-3H3,(H,33,37)/t18-,19-,27-/m0/s1		chebi:25529		lincs	LSM-40768;	;formula	C29H32Cl2N4O4
chebi:74425				(12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA(4-)		C24:4(omega-3)-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] diphosphate}	1106.06000	C45H70N7O17P3S	(12Z,15Z,18Z,21Z)-tetracosatetraenoyl-coenzyme A(4-)	(12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	LLJDAYKOCIXVML-LEAJHPDKSA-J	all-cis-(omega-3)-tetracosatetraenoyl-CoA(4-)	InChI=1S/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,32-34,38-40,44,55-56H,4,7,10,13,16-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b6-5-,9-8-,12-11-,15-14-/t34-,38-,39-,40+,44-/m1/s1		chebi:77330		formula	C45H70N7O17P3S
chebi:58115				GMP(2-)		C10H12N5O8P	361.20470	guanosine 5'-phosphate dianion	RQFCJASXJCIDSX-UUOKFMHZSA-L	GMP dianion	guanosine 5'-phosphate	5'-O-phosphonatoguanosine	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O	GMP	InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1	guanosine 5'-phosphate(2-)				pmid	19527031;	;formula	C10H12N5O8P;	;reaxys	3598735
chebi:28744		chebi:19637	chebi:42267	chebi:1155		2-hydroxy-17beta-estradiol		estra-1,3,5(10)-triene-2,3,17beta-triol	2-hydroxy-17beta-estradiol	2-OH-estradiol	288.38136	(17beta)-estra-1,3,5(10)-triene-2,3,17-triol	2-OH-E2	2-Hydroxyestradiol-17beta	[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(O)cc21	2-OH-Estradiol	DILDHNKDVHLEQB-XSSYPUMDSA-N	C18H24O3	InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1				beilstein	2219367;	;kegg	C05301;	;formula	C18H24O3;	;lipid_maps_instance	LMST02010027;	;cas	362-05-0;	;drugbank	DB07706;	;reaxys	2219367;	;pmid	15662657	14872091	16421288	14563383	16788039	16404153	11812141
chebi:123053				2-[(1S,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		DDTMCUFVLBWJID-LTBBQRNISA-N	InChI=1S/C26H33N3O5/c1-16(17-7-5-4-6-8-17)27-24(31)13-19-12-21-20-11-18(28-25(32)14-29(2)3)9-10-22(20)34-26(21)23(15-30)33-19/h4-11,16,19,21,23,26,30H,12-15H2,1-3H3,(H,27,31)(H,28,32)/t16-,19-,21-,23-,26+/m0/s1	467.558	C26H33N3O5	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CN(C)C		chebi:22475		lincs	LSM-34496;	;formula	C26H33N3O5
chebi:40107				4-(\{4-[(4-aminobut-2-ynyl)oxy]phenyl\}sulfonyl)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide		C17H23N3O5S2	[H]ON([H])C(=O)[C@]1([H])N(C([H])([H])C([H])([H])SC1(C([H])([H])[H])C([H])([H])[H])S(=O)(=O)c1c([H])c([H])c(OC([H])([H])C#CC([H])([H])N([H])[H])c([H])c1[H]	(3S)-4-({4-[(4-aminobut-2-yn-1-yl)oxy]phenyl}sulfonyl)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide	AANXPIMDONQTQF-HNNXBMFYSA-N	InChI=1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/t15-/m0/s1	4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE	413.51374		chebi:35358	chebi:24650		pdbechem	4NH;	;formula	C17H23N3O5S2
chebi:115728				3-[[(3-chloro-4-ethoxyphenyl)-oxomethyl]amino]benzoic acid		C16H14ClNO4	InChI=1S/C16H14ClNO4/c1-2-22-14-7-6-10(9-13(14)17)15(19)18-12-5-3-4-11(8-12)16(20)21/h3-9H,2H2,1H3,(H,18,19)(H,20,21)	VWSMSCNGEPAHSW-UHFFFAOYSA-N	CCOC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(=O)O)Cl	319.740		chebi:22702		lincs	LSM-27185;	;formula	C16H14ClNO4
chebi:48110				trinitrobenzene		trinitrobenzene	C6H3N3O6	Trinitrobenzol				formula	C6H3N3O6
chebi:85155				netupitant		578.59170	CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1C)N1CCN(C)CC1	netupitant	C30H32F6N4O	WAXQNWCZJDTGBU-UHFFFAOYSA-N	InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3	2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide		chebi:29347		cas	290297-26-6;	;kegg	D05152;	;pmid	23765630	23748441	23729226	24603643	24631949	22732666	24969614	25105088	25227565	24122871	25404586	24468892	24942276	25687374	25552904	25360998	24608196	25077526;	;formula	C30H32F6N4O;	;reaxys	10314678
chebi:55527				4-(hydroxymethylphosphinyl)-2-oxobutyrate		CP(O)(=O)CCC(=O)C([O-])=O	179.08780	4-(hydroxymethylphosphinyl)-2-oxobutanoate	YJTNHDYMQPHXFO-UHFFFAOYSA-M	C5H8O5P	InChI=1S/C5H9O5P/c1-11(9,10)3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)/p-1	4-[hydroxy(methyl)phosphoryl]-2-oxobutanoate		chebi:35179		formula	C5H8O5P
chebi:75854				2,3-dilinoleoyl-sn-glycerol		616.95420	DG[0:0/18:2(omega-6)/18:2(omega-6)]	(2R)-3-hydroxypropane-1,2-diyl (9Z,12Z,9'Z,12'Z)bis-octadeca-9,12-dienoate	MQGBAQLIFKSMEM-UCEXZFFASA-N	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	2,3-di-(9Z,12Z)-octadecadienoyl-sn-glycerol	C39H68O5	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t37-/m1/s1		chebi:75524		formula	C39H68O5
chebi:64518				cordyol C		246.25860	1-(3-Hydroxy-5-methylphenyloxy)-2,3-dihydroxy-5-methylbenzene	C14H14O4	Cc1cc(O)cc(Oc2cc(C)cc(O)c2O)c1	2,3,2'-trihydroxy-5,5'-dimethyl-diphenyl ether	InChI=1S/C14H14O4/c1-8-3-10(15)7-11(4-8)18-13-6-9(2)5-12(16)14(13)17/h3-7,15-17H,1-2H3	3-(3-hydroxy-5-methylphenoxy)-5-methylbenzene-1,2-diol	SCUIHYCLCWYXKC-UHFFFAOYSA-N		chebi:35618		pmid	17268106;	;formula	C14H14O4;	;reaxys	10680892
chebi:119217				LSM-30666		519.608	HMFLWOKWXXLBBI-GTNJKRJXSA-N	InChI=1S/C30H34FN3O4/c1-20-16-34(21(2)18-35)29(36)27-14-7-6-13-26(27)25-12-5-4-9-22(25)19-38-28(20)17-33(3)30(37)32-24-11-8-10-23(31)15-24/h4-15,20-21,28,35H,16-19H2,1-3H3,(H,32,37)/t20-,21+,28-/m0/s1	C30H34FN3O4	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC(=CC=C4)F)[C@H](C)CO				lincs	LSM-30666;	;formula	C30H34FN3O4
chebi:91145				alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA-O-pNP		4-nitrophenyl alpha-D-N-acetylglucosaminyl-(1->4)-->-glucuronosyl-(1->4)-alpha-D-N-acetylglucosaminyl-(1->4)-->-glucuronic acid	alpha-D-GlcpNAc-(1->4)-c-GlcpA-(1->4)-alpha-D-GlcpNAc-(1->4)-beta-D-GlcpA-O-pNP	C34H47N3O25	heparin oligosaccharide dp4, N-acetylated	GlcNAc-GlcUA-GlcNAc-GlcUA-pNP	897.743	ZJMSAUYOZVVTAZ-VCBCDUGOSA-N	4-nitrophenyl 2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-->-glucopyranuronosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-->-glucopyranosiduronic acid	[C@H]1([C@H]([C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@@H](O[C@@H]2C(O)=O)OC=3C=CC(=CC3)[N+]([O-])=O)O)O1)NC(C)=O)O[C@@H]4O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]4O)O[C@@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O)NC(C)=O)CO	InChI=1S/C34H47N3O25/c1-9(40)35-15-18(43)17(42)13(7-38)56-31(15)59-26-21(46)23(48)34(62-28(26)30(51)52)58-24-14(8-39)57-32(16(19(24)44)36-10(2)41)60-25-20(45)22(47)33(61-27(25)29(49)50)55-12-5-3-11(4-6-12)37(53)54/h3-6,13-28,31-34,38-39,42-48H,7-8H2,1-2H3,(H,35,40)(H,36,41)(H,49,50)(H,51,52)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,31-,32-,33-,34-/m1/s1		chebi:63436		pmid	26575439;	;formula	C34H47N3O25
chebi:59892				(Z)-3-aminoperacrylic acid		InChI=1S/C3H5NO3/c4-2-1-3(5)7-6/h1-2,6H,4H2/b2-1-	(Z)-3-aminoperacrylic acid	C3H5NO3	N\\C=C/C(=O)OO	(2Z)-3-aminoprop-2-eneperoxoic acid	WQKGFGLGYOHJOG-UPHRSURJSA-N	103.07670	peroxyaminoacrylate		chebi:52094		formula	C3H5NO3
chebi:29480				3-Hydroxypropenoate		O\\C=C\\C(O)=O	ZJKIBABOSPFBNO-OWOJBTEDSA-N	3-Hydroxypropenoate	InChI=1S/C3H4O3/c4-2-1-3(5)6/h1-2,4H,(H,5,6)/b2-1+	C3H4O3	88.062		chebi:33575		kegg	C12069;	;formula	C3H4O3
chebi:90865				flibanserin		C1=C(C=C(C=C1)C(F)(F)F)N2CCN(CC2)CCN3C4=C(NC3=O)C=CC=C4	Addyi	1,3-Dihydro-1-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-2H-benzimidazol-2-one	1-(2-(4-alpha,alpha,alpha-Trifluoro-m-tolyl)-1-(piperazinyl)ethyl)-2-benzimidazolinone	Bimt-17	1-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-1,3-dihydro-2H-benzimidazol-2-one	InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28)	C20H21F3N4O	flibanserin	390.403	Bimt 17	BIMT 17 BS	Female Viagra (Street Name)	PPRRDFIXUUSXRA-UHFFFAOYSA-N				wikipedia	Flibanserin;	;kegg	D02577;	;formula	C20H21F3N4O;	;cas	167933-07-5;	;pmid	24531007	26455357	26496594	26375434	26519340	26395164	24281236	26535020	26165387	26382159	26692273	26529137	25187905	26124287	26635207	26412054	25659981;	;reaxys	8942243
chebi:98940				LSM-10319		C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20+,21+,22+/m0/s1	C25H35N3O6	XYLRKRISJMFHFX-QXPVWKFPSA-N	473.563		chebi:24995		lincs	LSM-10319;	;formula	C25H35N3O6
chebi:107308				1-(4-bromophenyl)-4-[1-naphthalenyl(oxo)methyl]-3-pyrazolecarboxylic acid ethyl ester		ZGEFYVLRNRIVJL-UHFFFAOYSA-N	C23H17BrN2O3	InChI=1S/C23H17BrN2O3/c1-2-29-23(28)21-20(14-26(25-21)17-12-10-16(24)11-13-17)22(27)19-9-5-7-15-6-3-4-8-18(15)19/h3-14H,2H2,1H3	449.297	CCOC(=O)C1=NN(C=C1C(=O)C2=CC=CC3=CC=CC=C32)C4=CC=C(C=C4)Br				lincs	LSM-18662;	;formula	C23H17BrN2O3
chebi:38100		chebi:32405	chebi:22714		benzenesulfinate		InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)/p-1	[O-]S(=O)c1ccccc1	JEHKKBHWRAXMCH-UHFFFAOYSA-M	141.16870	benzenesulfinate	C6H5O2S	phenylsulfinate				beilstein	3588828	3588827;	;gmelin	327850;	;formula	C6H5O2S	141.16870
chebi:34559				benzarone		InChI=1S/C17H14O3/c1-2-14-16(13-5-3-4-6-15(13)20-14)17(19)11-7-9-12(18)10-8-11/h3-10,18H,2H2,1H3	Benzarone	CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1	C17H14O3	266.292	RFRXIWQYSOIBDI-UHFFFAOYSA-N	2-Ethyl-3-(4-hydroxybenzoyl)benzofuran				cas	1477-19-6;	;kegg	C14474;	;formula	C17H14O3
chebi:79580				4',7-dimethoxy-2,2,4-trimethyl-Delta(3)-isoflavan		310.38690	7-methoxy-3-(4-methoxyphenyl)-2,2,4-trimethyl-2H-1-benzopyran	InChI=1S/C20H22O3/c1-13-17-11-10-16(22-5)12-18(17)23-20(2,3)19(13)14-6-8-15(21-4)9-7-14/h6-12H,1-5H3	PNVONQDZKVXBHJ-UHFFFAOYSA-N	COc1ccc(cc1)C1=C(C)c2ccc(OC)cc2OC1(C)C	C20H22O3		chebi:77002		kegg	C15060;	;reaxys	1291547;	;formula	C20H22O3
chebi:83621				fatty acyl-AMP		fatty acyl-adenosine-5-monophosphate	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC([*])=O)[C@@H](O)[C@H]1O	fatty acyl-adenylate	C11H13N5O8PR		chebi:37096		formula	C11H13N5O8PR
chebi:82016				Fluridone		C19H14F3NO	YWBVHLJPRPCRSD-UHFFFAOYSA-N	329.31580	InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3	Cn1cc(-c2ccccc2)c(=O)c(c1)-c1cccc(c1)C(F)(F)F				cas	59756-60-4;	;kegg	C18857;	;formula	C19H14F3NO
chebi:98322				2-[(3R,6aS,8R,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-piperidin-1-ylethyl)acetamide		InChI=1S/C18H33N3O4/c22-14-11-20-16-5-4-15(25-17(16)13-24-12-14)10-18(23)19-6-9-21-7-2-1-3-8-21/h14-17,20,22H,1-13H2,(H,19,23)/t14-,15-,16+,17-/m1/s1	C1CCN(CC1)CCNC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3)O	355.473	WSFSIZCPNKDEIH-WCXIOVBPSA-N	C18H33N3O4				lincs	LSM-9701;	;formula	C18H33N3O4
chebi:89910				2,3-Methyleneglutaric acid		YNNMOGWGBFSMGB-UHFFFAOYSA-N	InChI=1S/C7H8O4/c1-4(3-6(8)9)5(2)7(10)11/h1-3H2,(H,8,9)(H,10,11)	OC(=O)CC(=C)C(=C)C(O)=O	2,3-dimethylidenepentanedioic acid	156.136	C7H8O4		chebi:35819		hmdb	HMDB59731;	;pmid	2338430;	;formula	C7H8O4
chebi:90680				12(S)-HETE(1-)		C20H31O3	InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1	ZNHVWPKMFKADKW-LQWMCKPYSA-M	C(=C\\[C@H](C/C=C\\CCCCC)O)/C=C\\C/C=C\\CCCC(=O)[O-]	(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate	(12S)-hydroxy-(5Z,8Z,10E,14Z)-eicosatetraenoate	319.459		chebi:76567	chebi:59835	chebi:62937	chebi:57560	chebi:131858		formula	C20H31O3
chebi:68716				2-hydroxyvertixanthone		RHTSTEXCCXSDAD-UHFFFAOYSA-N	286.23630	InChI=1S/C15H10O6/c1-20-15(19)12-8(17)5-6-10-13(12)14(18)11-7(16)3-2-4-9(11)21-10/h2-6,16-17H,1H3	C15H10O6	COC(=O)c1c(O)ccc2oc3cccc(O)c3c(=O)c12	methyl 2,8-dihydroxy-9-oxo-9H-xanthene-1-carboxylate		chebi:35618	chebi:51149	chebi:25248		pmid	16904330;	;formula	C15H10O6;	;reaxys	10570283
chebi:19287				2,2-bis(4-hydroxyphenyl)propanoic acid		2,2-bis(4-hydroxyphenyl)propanoic acid	2,2-bis(4-Hydroxyphenyl)-propanoic acid	YWXSOBSAHZIXED-UHFFFAOYSA-N	CC(C(O)=O)(c1ccc(O)cc1)c1ccc(O)cc1	C15H14O4	258.26926	InChI=1S/C15H14O4/c1-15(14(18)19,10-2-6-12(16)7-3-10)11-4-8-13(17)9-5-11/h2-9,16-17H,1H3,(H,18,19)				beilstein	2698705;	;um-bbd_compid	c0789;	;kegg	C13633;	;formula	C15H14O4;	;cas	92549-67-2
chebi:30488				sulfonium		H3S	sulfanium	sulfonium	35.08982	H3S(+)	H3S+	[SH3](+)	RWSOTUBLDIXVET-UHFFFAOYSA-O	sulphonium	[H][S+]([H])[H]	trihydridosulfur(1+)	InChI=1S/H2S/h1H2/p+1				cas	18155-21-0;	;gmelin	307;	;formula	H3S
chebi:64029				(3R,11bR)-9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one		(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one	InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1	[H][C@@]1(CC(C)C)CN2CCc3cc(OC)c(OC)cc3[C@@]2([H])CC1=O	MKJIEFSOBYUXJB-GDBMZVCRSA-N	(+)-Ro 1-9569	(+)-tetrabenazine	(3R,11bR)-3-isobutyl-9,10-dimethoxy-3,4,6,7-tetrahydro-1H-pyrido[2,1-a]isoquinolin-2(11bH)-one	317.42260	(R,R)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-one	C19H27NO3		chebi:64028		lincs	LSM-37018;	;reaxys	18336520;	;formula	C19H27NO3
chebi:117669				N-[(3R,9S,10S)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C35H52N4O6	InChI=1S/C35H52N4O6/c1-25-22-39(26(2)24-40)35(43)30-21-29(36-34(42)28-14-8-7-9-15-28)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-38(6)33(41)16-12-19-37(4)5/h7-9,14-15,17-18,21,25-27,32,40H,10-13,16,19-20,22-24H2,1-6H3,(H,36,42)/t25-,26+,27+,32+/m0/s1	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C	ZMTJRORPEDZKCY-MYECLKKLSA-N	624.812		chebi:24995		lincs	LSM-29118;	;formula	C35H52N4O6
chebi:23523				cytidine phosphate		cytidine phosphates		chebi:23524		formula	
chebi:85483				4-hydroxy-6-(2-methyldecyl)-pyran-2-one		266.37580	C16H26O3	InChI=1S/C16H26O3/c1-3-4-5-6-7-8-9-13(2)10-15-11-14(17)12-16(18)19-15/h11-13,17H,3-10H2,1-2H3	KVHQKDOXKYEICJ-UHFFFAOYSA-N	4-hydroxy-6-(2-methyldecyl)-2H-pyran-2-one	3-methylundecanoyl triketide pyrone	4-hydroxy-6-(2-methyldecyl)-pyran-2-one	CCCCCCCCC(C)Cc1cc(O)cc(=O)o1		chebi:85514		reaxys	10175247;	;formula	C16H26O3;	;pmid	15984864
chebi:97629				LSM-9008		UJZHWGMAKJZUOC-QRSNXCHESA-N	InChI=1S/C37H46N4O4/c1-25-21-41(26(2)23-42)37(44)35-34(30-18-12-13-19-31(30)40(35)6)29-17-11-10-16-28(29)24-45-33(25)22-39(5)36(43)32(38(3)4)20-27-14-8-7-9-15-27/h7-19,25-26,32-33,42H,20-24H2,1-6H3/t25-,26+,32-,33-/m0/s1	C37H46N4O4	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H](CC4=CC=CC=C4)N(C)C)C5=CC=CC=C5N2C)[C@H](C)CO	610.787				lincs	LSM-9008;	;formula	C37H46N4O4
chebi:112805				4-bromo-N-(3-pyridinylmethylideneamino)-1H-pyrazole-5-carboxamide		C1=CC(=CN=C1)C=NNC(=O)C2=C(C=NN2)Br	InChI=1S/C10H8BrN5O/c11-8-6-14-15-9(8)10(17)16-13-5-7-2-1-3-12-4-7/h1-6H,(H,14,15)(H,16,17)	QQBZAPFTTITRFK-UHFFFAOYSA-N	C10H8BrN5O	294.107				lincs	LSM-24215;	;formula	C10H8BrN5O
chebi:32287				Valacillin (TN)		Valacillin (TN)	Lenampicillin hydrochloride	C21H24N3O7S.Cl	Kbt 1585				cas	80734-02-7;	;kegg	D01696;	;formula	C21H24N3O7S.Cl
chebi:104571				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		605.788	C31H47N3O7S	XIVCQDXGZVVHDO-ZUHGBKBGSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	InChI=1S/C31H47N3O7S/c1-22-18-34(23(2)21-35)31(36)28-17-26(32-42(6,37)38)12-15-29(28)41-24(3)9-7-8-16-40-30(22)20-33(4)19-25-10-13-27(39-5)14-11-25/h10-15,17,22-24,30,32,35H,7-9,16,18-21H2,1-6H3/t22-,23-,24-,30+/m0/s1		chebi:24995		lincs	LSM-15935;	;formula	C31H47N3O7S
chebi:71004				20,22-dihydrodigoxigenin		InChI=1S/C23H36O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h13-19,24-25,27H,3-12H2,1-2H3/t13-,14+,15-,16+,17+,18-,19+,21-,22-,23-/m0/s1	3beta,12beta,14-trihydroxy-5beta-cardanolide	C23H36O5	dihydrodigoxigenin	392.52890	MWPLZPAHTHIKQB-YNFYBLEISA-N	[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C		chebi:36836		pmid	6302244	2858377	3782404;	;formula	C23H36O5
chebi:28787		chebi:7595	chebi:25559		nitroglycerin		Nitromist	trinitroglycerol	nitroglycerine	nitroglycerol	1,2,3-propanetriyl nitrate	C3H5N3O9	Nitrostat	227.08650	Nitrolingual	Glyceryl trinitrate	[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O	Nitro-Dur	1,2,3-propanetrioltrinitrate	Rectogesic	glycerol trinitrate	1,2,3-trinitrooxypropane	Nitroglycerin	Natispray	glycerin trinitrate	InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2	SNIOPGDIGTZGOP-UHFFFAOYSA-N	Minitran	Transderm Nitro	trinitroglycerin	NG	glycerol, nitric acid triester	propane-1,2,3-triyl trinitrate				wikipedia	Glyceryl_trinitrate_(pharmacology)	Nitroglycerin;	;beilstein	1802063;	;kegg	C07455	D00515;	;formula	C3H5N3O9;	;gmelin	165859;	;um-bbd_compid	c0061;	;cas	55-63-0;	;drugbank	DB00727;	;pmid	11016328	9492718	22675243	23205544	22040938	11470751	11943517	23301717;	;reaxys	1802063
chebi:82868				(S)-diflumetorim		C15H16ClF2N3O	NEKULYKCZPJMMJ-LBPRGKRZSA-N	5-chloro-N-{(1S)-1-[4-(difluoromethoxy)phenyl]propyl}-6-methylpyrimidin-4-amine	CC[C@H](Nc1ncnc(C)c1Cl)c1ccc(OC(F)F)cc1	InChI=1S/C15H16ClF2N3O/c1-3-12(21-14-13(16)9(2)19-8-20-14)10-4-6-11(7-5-10)22-15(17)18/h4-8,12,15H,3H2,1-2H3,(H,19,20,21)/t12-/m0/s1	327.75700		chebi:82861		formula	C15H16ClF2N3O
chebi:114784				N-[4-[5-(2-furanyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-(2-methoxyphenyl)acetamide		COC1=CC=CC=C1CC(=O)NC2=CC=C(C=C2)C3=NN=C(O3)C4=CC=CO4	C21H17N3O4	InChI=1S/C21H17N3O4/c1-26-17-6-3-2-5-15(17)13-19(25)22-16-10-8-14(9-11-16)20-23-24-21(28-20)18-7-4-12-27-18/h2-12H,13H2,1H3,(H,22,25)	OHSIRHBXHGGCQC-UHFFFAOYSA-N	375.378		chebi:22160		lincs	LSM-26247;	;formula	C21H17N3O4
chebi:23245				cinnamaldehydes				chebi:51688		
chebi:95288				N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (phenylmethyl) ester		ATFNUSPXCODRJQ-HJOGWXRNSA-N	InChI=1S/C27H43N3O5/c1-17(2)13-22(20(7)31)28-25(32)23(14-18(3)4)29-26(33)24(15-19(5)6)30-27(34)35-16-21-11-9-8-10-12-21/h8-12,17-19,22-24H,13-16H2,1-7H3,(H,28,32)(H,29,33)(H,30,34)/t22-,23-,24-/m0/s1	CC(C)C[C@@H](C(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1	C27H43N3O5	489.648		chebi:16670		lincs	LSM-6623;	;formula	C27H43N3O5
chebi:126004				(8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		InChI=1S/C30H32N4O3/c1-37-28-10-3-2-9-25(28)32-30(36)33-15-4-5-16-34-26(19-33)29(27(34)20-35)23-13-11-22(12-14-23)24-8-6-7-21(17-24)18-31/h2-3,6-14,17,26-27,29,35H,4-5,15-16,19-20H2,1H3,(H,32,36)/t26-,27+,29-/m1/s1	WYTFSBUXHVGTCT-IUAQSZDVSA-N	C30H32N4O3	COC1=CC=CC=C1NC(=O)N2CCCCN3[C@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N	496.601		chebi:18379		lincs	LSM-37571;	;formula	C30H32N4O3
chebi:96853				3-cyclopentyl-1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C22H38N6O4	InChI=1S/C22H38N6O4/c1-16-11-28(17(2)14-29)21(30)9-6-10-27-12-19(24-25-27)15-32-20(16)13-26(3)22(31)23-18-7-4-5-8-18/h12,16-18,20,29H,4-11,13-15H2,1-3H3,(H,23,31)/t16-,17-,20-/m0/s1	450.576	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3CCCC3)N=N2)[C@@H](C)CO	NHKODMKPZBXGEI-ZWOKBUDYSA-N		chebi:24995		lincs	LSM-8232;	;formula	C22H38N6O4
chebi:122859				N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		441.478	C23H27N3O6	InChI=1S/C23H27N3O6/c1-30-8-7-25-21(28)11-16-10-18-17-9-15(26-23(29)14-3-2-6-24-12-14)4-5-19(17)32-22(18)20(13-27)31-16/h2-6,9,12,16,18,20,22,27H,7-8,10-11,13H2,1H3,(H,25,28)(H,26,29)/t16-,18+,20+,22-/m1/s1	COCCNC(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CN=CC=C4	IZHKYGZZVSGRFT-DCZASFAJSA-N				lincs	LSM-34302;	;formula	C23H27N3O6
chebi:69630				3beta,7beta-dihydroxy-22(29)-hopene		CC(=C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@@]12C	C30H50O2	(3beta,7beta)-hop-22(29)-ene-3,7-diol	WJRKSWSWERNJOC-HXLHWMEPSA-N	442.71680	InChI=1S/C30H50O2/c1-18(2)19-11-14-27(5)20(19)12-16-29(7)21(27)9-10-22-28(6)15-13-24(31)26(3,4)23(28)17-25(32)30(22,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23+,24+,25+,27+,28-,29-,30+/m1/s1				pmid	21995505;	;formula	C30H50O2;	;reaxys	21969319
chebi:72441				englerin A		InChI=1S/C26H34O6/c1-16(2)26-14-20(30-22(29)15-27)25(4,32-26)19-12-10-17(3)23(19)24(26)31-21(28)13-11-18-8-6-5-7-9-18/h5-9,11,13,16-17,19-20,23-24,27H,10,12,14-15H2,1-4H3/b13-11+/t17-,19-,20-,23-,24+,25+,26-/m1/s1	[H][C@@]12CC[C@@H](C)[C@@]1([H])[C@H](OC(=O)\\C=C\\c1ccccc1)[C@@]1(C[C@@H](OC(=O)CO)[C@@]2(C)O1)C(C)C	442.54460	(1R,3aR,4S,5R,7R,8S,8aR)-5-(glycoloyloxy)-7-isopropyl-1,4-dimethyldecahydro-4,7-epoxyazulen-8-yl (2E)-3-phenylacrylate	GACOFEKSDCOVMV-RRYXBOBMSA-N	C26H34O6		chebi:37938	chebi:36087		patent	WO2009088854	WO2011120886	US2010286259;	;pmid	22564056	21780264	23352416	22871030	21472928	20544902	22162365	23144724	19061394	23292997	20669919	20496885	19882614	21476574	22415793;	;formula	C26H34O6;	;reaxys	21475559
chebi:73614				Met-Thr		CSCC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O	KAKJTZWHIUWTTD-VQVTYTSYSA-N	Methionylthreonine	M-T	250.31500	C9H18N2O4S	InChI=1S/C9H18N2O4S/c1-5(12)7(9(14)15)11-8(13)6(10)3-4-16-2/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1	L-Met-L-Thr	L-methionyl-L-threonine	MT		chebi:46761		hmdb	HMDB28983;	;formula	C9H18N2O4S
chebi:69046				7alpha-Obacunyl acetate		VGEVFODMPBFOHX-XJHXUBQGSA-N	InChI=1S/C28H34O8/c1-15(29)33-19-13-18-24(2,3)35-20(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,36-22)27(17,19)6/h8-10,12,14,17-19,21-22H,7,11,13H2,1-6H3/t17-,18+,19-,21-,22-,25-,26+,27+,28-/m1/s1	498.56480	[H][C@]12O[C@@]11[C@@](C)(CC[C@]3([H])[C@@]4(C)C=CC(=O)OC(C)(C)[C@]4([H])C[C@@H](OC(C)=O)[C@@]13C)[C@H](OC2=O)c1ccoc1	C28H34O8				pmid	21985060;	;formula	C28H34O8
chebi:107936				1-(4-chlorophenyl)-3-[[1-(4-methoxyphenyl)-3-pyrrolidinyl]methyl]urea		InChI=1S/C19H22ClN3O2/c1-25-18-8-6-17(7-9-18)23-11-10-14(13-23)12-21-19(24)22-16-4-2-15(20)3-5-16/h2-9,14H,10-13H2,1H3,(H2,21,22,24)	359.851	PVAFMKDKWQMBLH-UHFFFAOYSA-N	C19H22ClN3O2	COC1=CC=C(C=C1)N2CCC(C2)CNC(=O)NC3=CC=C(C=C3)Cl				lincs	LSM-19313;	;formula	C19H22ClN3O2
chebi:48028				HC toxin		C21H32N4O6	436.50214	Cyclo(aoe-pro-ala-ala)	[H][C@]12CCCN1C(=O)[C@H](CCCCCC(=O)C1CO1)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC2=O	HC-toxin	Cyclo(2-amino-8-oxo-9,10-epoxydecanoic acid-prolyl-alanyl-alanine)	GNYCTMYOHGBSBI-KVUCBBCISA-N	InChI=1S/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13+,14-,15+,17?/m0/s1		chebi:48030	chebi:24613		beilstein	4729824;	;kegg	C15676;	;formula	C21H32N4O6;	;cas	83209-65-8;	;patent	EP2194061;	;pmid	3918884	18262346	9917303	16839576	19737099	15283467	12297630	10671527	18074352	18230731;	;reaxys	4729824
chebi:80919				alpha-Cyperone		C15H22O2	234.33400	JJQLZXVYTGKGNA-QTWGFKIWSA-N	CC(=C)[C@H]1CC2=C(C)C(=O)CC[C@@]2(C)CC1O	InChI=1S/C15H22O2/c1-9(2)11-7-12-10(3)13(16)5-6-15(12,4)8-14(11)17/h11,14,17H,1,5-8H2,2-4H3/t11-,14?,15+/m1/s1				kegg	C17090;	;formula	C15H22O2
chebi:89669				DG(20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/0:0)		DG(20:4/18:2)	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,39,42H,3-4,6,8-10,15-16,20,24-38H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,21-18-,23-22-/t39-/m0/s1	C41H68O5	DAG(20:4w3/18:2w6)	DAG(20:4n3/18:2n6)	Diacylglycerol	Diglyceride	DG(20:4n3/18:2n6)	Diacylglycerol(20:4w3/18:2w6)	1-Eicsoatetraenoyl-2-linoleoyl-sn-glycerol	DG(20:4w3/18:2w6)	DG(38:6)	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	HOAWEJZWXPKSQB-WJVKJRFCSA-N	1-Eicsoic acid	Diacylglycerol(38:6)	Diacylglycerol(20:4n3/18:2n6)	Diacylglycerol(20:4/18:2)	(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	1-Eicsoate	640.977	DAG(38:6)	DAG(20:4/18:2)		chebi:18035		hmdb	HMDB07538;	;pmid	20671299;	;formula	C41H68O5
chebi:118739				2-[(2R,3S,6R)-3-(ethylsulfonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide		430.519	C22H26N2O5S	WANWEHJGGGHASC-ACRUOGEOSA-N	InChI=1S/C22H26N2O5S/c1-2-30(27,28)24-20-13-12-19(29-21(20)15-25)14-22(26)23-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-13,19-21,24-25H,2,14-15H2,1H3,(H,23,26)/t19-,20-,21-/m0/s1	CCS(=O)(=O)N[C@H]1C=C[C@H](O[C@H]1CO)CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3				lincs	LSM-30188;	;formula	C22H26N2O5S
chebi:121721				N-methyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline		300.353	CN(C1=CC=CC=C1)N=CC2=CC(=C(C=C2OC)OC)OC	InChI=1S/C17H20N2O3/c1-19(14-8-6-5-7-9-14)18-12-13-10-16(21-3)17(22-4)11-15(13)20-2/h5-12H,1-4H3	C17H20N2O3	HXBXALUFSKVNNJ-UHFFFAOYSA-N				lincs	LSM-33164;	;formula	C17H20N2O3
chebi:108031				benzoic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester		InChI=1S/C14H13NO4/c16-13(15-9-12-7-4-8-18-12)10-19-14(17)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,15,16)	C14H13NO4	C1=CC=C(C=C1)C(=O)OCC(=O)NCC2=CC=CO2	259.258	KYYBWMIQPYMZNV-UHFFFAOYSA-N		chebi:36054		lincs	LSM-19408;	;formula	C14H13NO4
chebi:90385				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc		C124H206N8O90	6-deoxy-alpha-L-galactopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	RYLLPOKDAMMXBN-RYWPFHBESA-N	Fucalpha1-6[Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4]GlcNAcbeta	Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-6(Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-3)Manb1-4GlcNAcb1-4(Fuca1-6)GlcNAcb	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosamine	alpha-L-fucosyl-(1->6)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-N-acetyl-beta-D-glucosamine	[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O[C@H]%11[C@@H]([C@H]([C@H]([C@H](O%11)CO)O)O[C@H]%12[C@@H]([C@H]([C@@H]([C@H](O%12)CO)O[C@H]%13[C@@H]([C@H]([C@H]([C@H](O%13)CO)O)O[C@H]%14[C@@H]([C@H]([C@@H]([C@H](O%14)CO)O[C@H]%15[C@@H]([C@H]([C@H]([C@H](O%15)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]%16[C@@H]([C@H]([C@@H](O[C@@H]%16CO)O[C@H]%17[C@@H]([C@H](C(O[C@@H]%17CO[C@H]%18[C@H]([C@@H]([C@@H]([C@@H](O%18)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O	Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4(Fucalpha1-6)GlcNAcbeta	alpha-L-fucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C124H206N8O90/c1-27-61(156)79(174)84(179)115(190-27)188-26-52-99(71(166)53(107(187)191-52)125-28(2)148)208-108-54(126-29(3)149)72(167)98(46(20-143)200-108)215-122-91(186)104(220-124-106(83(178)65(160)39(13-136)199-124)222-114-60(132-35(9)155)78(173)97(50(24-147)206-114)214-121-90(185)103(69(164)43(17-140)197-121)219-112-58(130-33(7)153)76(171)95(48(22-145)204-112)212-119-88(183)101(67(162)41(15-138)195-119)217-110-56(128-31(5)151)74(169)93(45(19-142)202-110)210-117-86(181)81(176)63(158)37(11-134)193-117)70(165)51(207-122)25-189-123-105(82(177)64(159)38(12-135)198-123)221-113-59(131-34(8)154)77(172)96(49(23-146)205-113)213-120-89(184)102(68(163)42(16-139)196-120)218-111-57(129-32(6)152)75(170)94(47(21-144)203-111)211-118-87(182)100(66(161)40(14-137)194-118)216-109-55(127-30(4)150)73(168)92(44(18-141)201-109)209-116-85(180)80(175)62(157)36(10-133)192-116/h27,36-124,133-147,156-187H,10-26H2,1-9H3,(H,125,148)(H,126,149)(H,127,150)(H,128,151)(H,129,152)(H,130,153)(H,131,154)(H,132,155)/t27-,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62-,63-,64+,65+,66-,67-,68-,69-,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80-,81-,82-,83-,84-,85+,86+,87+,88+,89+,90+,91-,92+,93+,94+,95+,96+,97+,98+,99+,100-,101-,102-,103-,104-,105-,106-,107?,108-,109-,110-,111-,112-,113-,114-,115+,116-,117-,118-,119-,120-,121-,122-,123-,124+/m0/s1	Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-3(Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-3Galb1-4GlcNAcb1-2Mana1-6)Manb1-4GlcNAcb1-4(Fuca1-6)GlcNAcb	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc	3248.967				pmid	25568069;	;formula	C124H206N8O90
chebi:88172				2,2-dimethyl-3,6,9,12,15-pentaoxa-2-silahexadecane		2,2-dimethyl-3,6,9,12,15-pentaoxa-2-silahexadecane	QKHDUFRVIZBBBW-UHFFFAOYSA-N	C12H28O5Si	COCCOCCOCCOCCO[Si](C)(C)C	1NM4	2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxytrimethylsilane	280.434	InChI=1S/C12H28O5Si/c1-13-5-6-14-7-8-15-9-10-16-11-12-17-18(2,3)4/h5-12H2,1-4H3		chebi:47988	chebi:46774		reaxys	19896294;	;formula	C12H28O5Si
chebi:69121				2,3-dihydro-3beta-methoxy withaferin A		InChI=1S/C29H42O7/c1-14-10-21(35-26(33)17(14)13-30)15(2)18-6-7-19-16-11-24-29(36-24)25(32)22(34-5)12-23(31)28(29,4)20(16)8-9-27(18,19)3/h15-16,18-22,24-25,30,32H,6-13H2,1-5H3/t15-,16-,18+,19-,20-,21+,22-,24+,25-,27+,28-,29-/m0/s1	C29H42O7	502.63960	CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3C[C@H]3O[C@@]23[C@H]1O)[C@H](C)[C@H]1CC(C)=C(CO)C(=O)O1	Quresimine A	(3beta,4beta,5beta,6beta,22R)-4,27-dihydroxy-3-methoxy-5,6:22,26-diepoxyergost-24-ene-1,26-dione	MKTMIPAPOLDOQT-QAYSIJLNSA-N		chebi:15734	chebi:35681	chebi:32955	chebi:74716	chebi:18946		reaxys	6773328;	;formula	C29H42O7;	;pmid	22098611
chebi:99080				N-[(4R,7S,8R)-5-[(4-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C26H32FN3O5/c1-16-13-30(25(32)19-6-8-20(27)9-7-19)17(2)15-35-23-11-10-21(28-18(3)31)12-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,31)/t16-,17+,24-/m0/s1	485.549	C26H32FN3O5	OZIBRDAYFOJMNO-SRGWNRLKSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=C(C=C3)F		chebi:24995		lincs	LSM-10459;	;formula	C26H32FN3O5
chebi:122594				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C24H36F3N3O4	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CCC(F)(F)F)C	InChI=1S/C24H36F3N3O4/c1-6-7-22(31)28-18-8-9-20-19(12-18)23(32)29(4)14-21(33-5)16(2)13-30(17(3)15-34-20)11-10-24(25,26)27/h8-9,12,16-17,21H,6-7,10-11,13-15H2,1-5H3,(H,28,31)/t16-,17-,21-/m0/s1	487.556	HECXZILGRZYZSJ-FIKGOQFSSA-N		chebi:24995		lincs	LSM-34037;	;formula	C24H36F3N3O4
chebi:8875				Rizatriptan benzoate		Maxalt (TN)	Rizatriptan benzoate	C15H19N5.C7H6O2				cas	145202-66-0;	;kegg	D00675;	;formula	C15H19N5.C7H6O2
chebi:52368		chebi:34298	chebi:19721		2-naphthaldehyde		beta-naphthaldehyde	2-Naphthalenecarboxaldehyde	2-Formylnaphthalene	156.18060	beta-formylnaphthalene	C11H8O	2-Naphthaldehyde	naphthalene-2-carbaldehyde	PJKVFARRVXDXAD-UHFFFAOYSA-N	InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H	[H]C(=O)c1ccc2ccccc2c1		chebi:52366		beilstein	507750;	;kegg	C14099;	;hmdb	HMDB60349;	;formula	C11H8O;	;um-bbd_compid	c0701;	;cas	66-99-9;	;reaxys	507750;	;pmid	24122667
chebi:89612				Pyrogallol-2-O-glucuronide		InChI=1S/C12H14O9/c13-4-2-1-3-5(14)9(4)20-12-8(17)6(15)7(16)10(21-12)11(18)19/h1-3,6-8,10,12-17H,(H,18,19)/t6-,7-,8+,10-,12+/m0/s1	C=1(C(=CC=CC1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O	302.235	(2S,3S,4S,5R,6S)-6-(2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	SOHXEAWMMVSJFL-COGRHJPHSA-N	C12H14O9		chebi:24302		hmdb	HMDB60017;	;pmid	22827565;	;formula	C12H14O9
chebi:112989				2-[(3,4-dichlorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate		InChI=1S/C10H8Cl2N2O/c11-8-2-1-7(5-9(8)12)6-14-4-3-10(15)13-14/h1-2,5-6H,3-4H2	C1C[N+](=CC2=CC(=C(C=C2)Cl)Cl)N=C1[O-]	243.090	LMPZWYJEHZUASK-UHFFFAOYSA-N	C10H8Cl2N2O		chebi:23697		lincs	LSM-24399;	;formula	C10H8Cl2N2O
chebi:100478				N-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	485.549	C26H32FN3O5	InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-11-10-19(28-25(32)20-8-6-7-9-22(20)27)12-21(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17-,24+/m1/s1	MJQDMCPXEXXQJL-OJLQRUNKSA-N		chebi:24995		lincs	LSM-11852;	;formula	C26H32FN3O5
chebi:53379				poly(ethylene glycol diacrylate)		PEG-DA	poly(ethyleneglycol diacrylate)	poly(ethyleneglycoldiacrylate)	polyethyleneglycol diacrylate	poly(ethyleneglycol) diacrylate	alpha-(acryloyloxy)-omega-acryloylpoly(ethyleneoxy)		chebi:46793		beilstein	9253556
chebi:77534				(15Z,18Z,21Z,24Z)-triacontatetraenoic acid		OYFUVVSDGVEUMN-DOFZRALJSA-N	InChI=1S/C30H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-29H2,1H3,(H,31,32)/b7-6-,10-9-,13-12-,16-15-	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCC(O)=O	(15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoic acid	444.73270	all-cis-triaconta-15,18,21,24-tetraenoic acid	30:4n6	C30H52O2	30:4(15Z,18Z,21Z,24Z)	30:4(omega6)	15Z,18Z,21Z,24Z-triacontatetraenoic acid		chebi:36009	chebi:78915		formula	C30H52O2;	;lipid_maps_instance	LMFA01030826
chebi:81724				diminazene		diminazeno	InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)	4,4'-triaz-1-ene-1,3-diyldibenzenecarboximidamide	diminazenum	281.31580	4,4'-(1-triazene-1,3-diyl)bis-benzenecarboximidamide	NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1	C14H15N7	XNYZHCFCZNMTFY-UHFFFAOYSA-N	diminazene		chebi:72573		wikipedia	Diminazen;	;pdbechem	BRN;	;kegg	C18388;	;formula	C14H15N7;	;cas	536-71-0;	;drugbank	DB03608;	;pmid	7902657	24533295;	;reaxys	5757660	3153756
chebi:100592				LSM-11966		InChI=1S/C26H35N5O4/c1-29(2)11-5-10-27-25(33)23-20(14-32)22-13-31-21(24(23)30(22)12-18-15-35-16-28-18)9-8-19(26(31)34)17-6-3-4-7-17/h6,8-9,15-16,20,22-24,32H,3-5,7,10-14H2,1-2H3,(H,27,33)/t20-,22-,23+,24+/m0/s1	C26H35N5O4	CN(C)CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CCCC4)[C@H]1N2CC5=COC=N5)CO	481.588	GJSDPDSQBZFABN-IQFVJIFQSA-N		chebi:46770		lincs	LSM-11966;	;formula	C26H35N5O4
chebi:105206				N-[3-[4-(4-fluorophenyl)-1-piperazinyl]-1,4-dioxo-2-naphthalenyl]benzenesulfonamide		MTZPSZZQVKEZFF-UHFFFAOYSA-N	491.536	C1CN(CCN1C2=CC=C(C=C2)F)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=CC=C5	C26H22FN3O4S	InChI=1S/C26H22FN3O4S/c27-18-10-12-19(13-11-18)29-14-16-30(17-15-29)24-23(28-35(33,34)20-6-2-1-3-7-20)25(31)21-8-4-5-9-22(21)26(24)32/h1-13,28H,14-17H2				lincs	LSM-16569;	;formula	C26H22FN3O4S
chebi:122186				3-[[[1-(2,4-dimethylphenyl)-5-tetrazolyl]thio]methyl]-1,2,3-benzotriazin-4-one		GGGABHNGOJPZKD-UHFFFAOYSA-N	InChI=1S/C17H15N7OS/c1-11-7-8-15(12(2)9-11)24-17(19-20-22-24)26-10-23-16(25)13-5-3-4-6-14(13)18-21-23/h3-9H,10H2,1-2H3	CC1=CC(=C(C=C1)N2C(=NN=N2)SCN3C(=O)C4=CC=CC=C4N=N3)C	365.414	C17H15N7OS				lincs	LSM-33629;	;formula	C17H15N7OS
chebi:100111				LSM-11490		InChI=1S/C28H34F3N3O5S/c1-18-13-34(19(2)15-35)27(36)26-25(22-11-7-8-12-23(22)33(26)4)21-10-6-5-9-20(21)16-39-24(18)14-32(3)40(37,38)17-28(29,30)31/h5-12,18-19,24,35H,13-17H2,1-4H3/t18-,19-,24-/m0/s1	581.649	BZAPUCLBFKATKI-JXQFQVJHSA-N	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)CC(F)(F)F)C4=CC=CC=C4N2C)[C@@H](C)CO	C28H34F3N3O5S		chebi:46867		lincs	LSM-11490;	;formula	C28H34F3N3O5S
chebi:122391				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		389.446	C1COCCC1C(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC=NC=C3	ZNNAKNJWDLOPKK-KSZLIROESA-N	InChI=1S/C20H27N3O5/c24-13-18-17(23-20(26)15-5-9-27-10-6-15)2-1-16(28-18)11-19(25)22-12-14-3-7-21-8-4-14/h1-4,7-8,15-18,24H,5-6,9-13H2,(H,22,25)(H,23,26)/t16-,17+,18-/m0/s1	C20H27N3O5				lincs	LSM-33834;	;formula	C20H27N3O5
chebi:107680				[5,6-dimethyl-3-(pyridin-4-ylmethyl)-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(2-furanyl)methanone		CC1=C(SC2=C1CN(CN2C(=O)C3=CC=CO3)CC4=CC=NC=C4)C	C19H19N3O2S	353.440	InChI=1S/C19H19N3O2S/c1-13-14(2)25-19-16(13)11-21(10-15-5-7-20-8-6-15)12-22(19)18(23)17-4-3-9-24-17/h3-9H,10-12H2,1-2H3	XVIRJCHXURZDMW-UHFFFAOYSA-N				lincs	LSM-19059;	;formula	C19H19N3O2S
chebi:88585				trans-Jasmone		InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4+	(E)-Jasmone	164.245	C11H16O	3-methyl-2-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-one	2-Cyclopenten-1-one, 3-methyl-2-(2-pentenyl)-, (E)- (8CI)	XMLSXPIVAXONDL-SNAWJCMRSA-N	3-Methyl-2-(2E)-2-penten-1-yl-2-Cyclopenten-1-one	CC/C=C/CC1=C(C)CCC1=O		chebi:17087		cas	6261-18-3;	;wikipedia	Jasmone;	;hmdb	HMDB31454;	;pmid	20809147;	;formula	C11H16O
chebi:70523				Meliasenin O		484.66740	InChI=1S/C30H44O5/c1-17(2)21(35-33)10-8-18-25-22(34-26(18)32)16-30(7)20-9-11-23-27(3,4)24(31)13-14-28(23,5)19(20)12-15-29(25,30)6/h9,18-19,21-23,25,33H,1,8,10-16H2,2-7H3/t18-,19+,21-,22+,23+,25-,28-,29+,30-/m1/s1	C30H44O5	(24R)-hydroperoxyeupha-7,25-dien-3-oxo-16beta,21beta-olide	HASDXLPYERWHOW-STBDDEOLSA-N	[H][C@]12C[C@]3(C)C4=CC[C@@]5([H])C(C)(C)C(=O)CC[C@]5(C)[C@@]4([H])CC[C@@]3(C)[C@]1([H])[C@@]([H])(CC[C@@H](OO)C(C)=C)C(=O)O2				pmid	20961091;	;formula	C30H44O5
chebi:87310				4-chlorobutanol		C4H9ClO	4-hydroxybutyl chloride	4-chlorobutan-1-ol	InChI=1S/C4H9ClO/c5-3-1-2-4-6/h6H,1-4H2	hydroxypropyl methyl chloride	OCCCCCl	108.56700	HXHGULXINZUGJX-UHFFFAOYSA-N	tetramethylene chlorohydrin		chebi:15734		cas	928-51-8;	;reaxys	1731408;	;formula	C4H9ClO;	;pmid	15178004
chebi:100046				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(1-oxo-2-phenylethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		C28H34N2O5	InChI=1S/C28H34N2O5/c31-23-16-30(28(33)12-19-6-2-1-3-7-19)25-11-10-24(35-26(25)18-34-17-23)15-27(32)29-22-13-20-8-4-5-9-21(20)14-22/h1-9,22-26,31H,10-18H2,(H,29,32)/t23-,24-,25-,26+/m1/s1	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)CC3=CC=CC=C3)O)O[C@H]1CC(=O)NC4CC5=CC=CC=C5C4	JKLIXGQQXOXZKK-POTDNYQPSA-N	478.581		chebi:22160		lincs	LSM-11425;	;formula	C28H34N2O5
chebi:70545				Pimelotide A		546.64910	XRYQMTUHMOLDGS-AIOQNSAXSA-N	[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)C[C@@]6(O5)C(C)=C)[C@@]31[H]	C30H42O9	InChI=1S/C30H42O9/c1-15(2)26-13-17(4)29-19-21(26)35-28(38-26,39-29)12-10-8-6-7-9-11-16(3)18-20(29)30(24(33)36-25(18,5)37-30)23(32)27(14-31)22(19)34-27/h16-23,31-32H,1,6-14H2,2-5H3/t16-,17+,18+,19+,20-,21+,22-,23+,25-,26+,27-,28?,29+,30-/m0/s1		chebi:25106		pmid	21049973;	;formula	C30H42O9
chebi:47300				5-chloro-N'-\{[2-(trifluoromethyl)phenyl]sulfonyl\}-1-benzofuran-2-carbohydrazide		C16H10ClF3N2O4S	5-chloro-N'-{[2-(trifluoromethyl)phenyl]sulfonyl}-1-benzofuran-2-carbohydrazide	418.77559	InChI=1S/C16H10ClF3N2O4S/c17-10-5-6-12-9(7-10)8-13(26-12)15(23)21-22-27(24,25)14-4-2-1-3-11(14)16(18,19)20/h1-8,22H,(H,21,23)	[H]N(N([H])S(=O)(=O)c1c([H])c([H])c([H])c([H])c1C(F)(F)F)C(=O)c1oc2c([H])c([H])c(Cl)c([H])c2c1[H]	N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULFONOHYDRAZIDE	ZLQBZYKAQQWOTK-UHFFFAOYSA-N		chebi:35363		pdbechem	CBC;	;formula	C16H10ClF3N2O4S
chebi:116943				5-amino-3-ethyl-1-phenyl-4-pyrazolecarbonitrile		InChI=1S/C12H12N4/c1-2-11-10(8-13)12(14)16(15-11)9-6-4-3-5-7-9/h3-7H,2,14H2,1H3	LTRKZIXDSRFKLT-UHFFFAOYSA-N	212.251	C12H12N4	CCC1=NN(C(=C1C#N)N)C2=CC=CC=C2				lincs	LSM-28392;	;formula	C12H12N4
chebi:7191				N-Acetyl-leu-leu-tyr		CC(C)CC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(O)=O	N-Acetyl-leu-leu-tyr	449.541	C23H35N3O6	NAc-LLY	UOLJNXIDIXAGKF-UHFFFAOYSA-N	InChI=1S/C23H35N3O6/c1-13(2)10-18(24-15(5)27)21(29)25-19(11-14(3)4)22(30)26-20(23(31)32)12-16-6-8-17(28)9-7-16/h6-9,13-14,18-20,28H,10-12H2,1-5H3,(H,24,27)(H,25,29)(H,26,30)(H,31,32)		chebi:16670		kegg	C11330;	;formula	C23H35N3O6
chebi:77925				alpha-Kdo-(2->8)-alpha-Kdo-OAll(1-) II(1),I(7)-lactone		3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-(allyl 3-deoxy-alpha-D-manno-oct-2-ulopyranosid)onate II(1),I(7)-lactone	479.40980	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-(prop-2-en-1-yl 3-deoxy-alpha-D-manno-oct-2-ulopyranosid)onate	CCSZJBCZZCTGRR-XRXFFOJZSA-M	OC[C@@H](O)[C@H]1O[C@@]2(C[C@@H](O)[C@H]1O)OC[C@@H](OC2=O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OCC=C)C([O-])=O	(2R,4R,5R,6S)-2-(allyloxy)-6-{(3R,6R,8R,9R,10R)-8-[(1R)-1,2-dihydroxyethyl]-9,10-dihydroxy-5-oxo-1,4,7-trioxaspiro[5.5]undec-3-yl}-4,5-dihydroxytetrahydro-2H-pyran-2-carboxylate	InChI=1S/C19H28O14/c1-2-3-29-18(16(26)27)4-8(21)13(25)15(33-18)11-7-30-19(17(28)31-11)5-9(22)12(24)14(32-19)10(23)6-20/h2,8-15,20-25H,1,3-7H2,(H,26,27)/p-1/t8-,9-,10-,11-,12-,13-,14-,15-,18-,19-/m1/s1	alpha-Kdo-(2->8)-alpha-Kdo-OAll(1-) II(1),I(7)-lactone	C19H27O14		chebi:63551		pmid	19665108;	;formula	C19H27O14
chebi:61786				D-GalpNAc-(1->3)-D-GalpNAc		CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	D-GalNAc-(1->3)-D-GalNAc	2-acetamido-2-deoxy-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose	N-acetyl-D-galactosaminyl-(1->3)-N-acetyl-D-galactosamine	2-(acetylamino)-2-deoxy-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-galactopyranose	C16H28N2O11	InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12+,13-,14-,15?,16?/m1/s1	2-(acetylamino)-3-O-[2-(acetylamino)-2-deoxy-D-galactopyranosyl]-2-deoxy-D-galactopyranose	2-acetamido-3-O-[2-acetamido-2-deoxy-D-galactopyranosyl]-2-deoxy-D-galactopyranose	424.40030	FJGXDMQHNYEUHI-CNMPHPJXSA-N				pmid	59831;	;formula	C16H28N2O11
chebi:113496				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		459.583	InChI=1S/C24H37N5O4/c1-18-13-28(19(2)16-30)24(31)10-7-11-29-21(12-25-26-29)17-33-23(18)15-27(3)14-20-8-5-6-9-22(20)32-4/h5-6,8-9,12,18-19,23,30H,7,10-11,13-17H2,1-4H3/t18-,19+,23-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3OC)[C@@H](C)CO	C24H37N5O4	QHTRHHVBBSPOHC-SELNLUPBSA-N		chebi:24995		lincs	LSM-24903;	;formula	C24H37N5O4
chebi:91489				N-(1-cyano-3-pyrrolidinyl)-3-methoxybenzenesulfonamide		OYPCPJBAOPUYOB-UHFFFAOYSA-N	C12H15N3O3S	281.332	InChI=1S/C12H15N3O3S/c1-18-11-3-2-4-12(7-11)19(16,17)14-10-5-6-15(8-10)9-13/h2-4,7,10,14H,5-6,8H2,1H3	COC1=CC(=CC=C1)S(=O)(=O)NC2CCN(C2)C#N		chebi:35358		lincs	LSM-1258;	;formula	C12H15N3O3S
chebi:113293				(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(3-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC(=CC=C3)OC)N=N2)[C@@H](C)CO	459.583	RQWMQWHENJCHFR-SFYKDHMMSA-N	C24H37N5O4	InChI=1S/C24H37N5O4/c1-18-12-29(19(2)16-30)24(31)9-6-10-28-14-21(25-26-28)17-33-23(18)15-27(3)13-20-7-5-8-22(11-20)32-4/h5,7-8,11,14,18-19,23,30H,6,9-10,12-13,15-17H2,1-4H3/t18-,19-,23+/m0/s1		chebi:24995		lincs	LSM-24704;	;formula	C24H37N5O4
chebi:52655				2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium		FWPUUAZMOBDYAM-UHFFFAOYSA-N	371.49470	C25H27N2O	InChI=1S/C25H27N2O/c1-5-16-13-18-15-19-14-17-6-2-10-27-12-4-8-21(23(17)27)25(19)28-24(18)20-7-3-11-26(9-1)22(16)20/h13-15H,1-12H2/q+1	2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium	C1CN2CCCc3c2c(C1)cc1cc2cc4CCCN5CCCc(c45)c2[o+]c31				formula	C25H27N2O
chebi:71505				anthocyanidin 3-O-[6-O-(4-hydroxycinnamoyl)-beta-D-glucoside]		an anthocyanidin 3-O-[6-O-(4-hydroxycinnamoyl)-beta-D--glucoside]	O[C@H]1[C@H](O)[C@@H](COC(=O)C=Cc2ccc(O)cc2)O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@@H]1O	C30H24O12R2		chebi:22569		pmid	10845463;	;formula	C30H24O12R2
chebi:95599				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3OC)[C@H](C)CO	459.583	QHTRHHVBBSPOHC-YCRNBWNJSA-N	InChI=1S/C24H37N5O4/c1-18-13-28(19(2)16-30)24(31)10-7-11-29-21(12-25-26-29)17-33-23(18)15-27(3)14-20-8-5-6-9-22(20)32-4/h5-6,8-9,12,18-19,23,30H,7,10-11,13-17H2,1-4H3/t18-,19+,23+/m0/s1	C24H37N5O4		chebi:24995		lincs	LSM-6978;	;formula	C24H37N5O4
chebi:96573				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		509.621	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)N=N2)[C@H](C)CO	C23H35N5O6S	AWVASGRLDZTAAI-SVMVAKDDSA-N	InChI=1S/C23H35N5O6S/c1-17-12-28(18(2)15-29)23(30)6-5-11-27-13-19(24-25-27)16-34-22(17)14-26(3)35(31,32)21-9-7-20(33-4)8-10-21/h7-10,13,17-18,22,29H,5-6,11-12,14-16H2,1-4H3/t17-,18+,22-/m0/s1		chebi:24995		lincs	LSM-7952;	;formula	C23H35N5O6S
chebi:24495				heparan alpha-D-glucosaminide		heparan alpha-D-glucosaminide	heparan alpha-D-glucosaminides		chebi:35373		formula	
chebi:102956				LSM-14302		CN1C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC	InChI=1S/C29H35N3O5/c1-31-19-26-25(35-3)13-12-23(37-26)14-15-36-28-21(17-30)10-7-11-24(28)29(34)32(2)18-22(16-27(31)33)20-8-5-4-6-9-20/h4-11,22-23,25-26H,12-16,18-19H2,1-3H3/t22-,23-,25-,26+/m0/s1	DIIJYNJFSHJSFY-NLJWQWLVSA-N	505.606	C29H35N3O5		chebi:24995		lincs	LSM-14302;	;formula	C29H35N3O5
chebi:8884		chebi:340257		rocuronium		529.77420	InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1	YXRDKMPIGHSVRX-OOJCLDBCSA-N	(2beta,3alpha,5alpha,16beta,17beta)-17-acetoxy-16-(1-allylpyrrolidinium-1-yl)-3-hydroxy-2-(morpholin-4-yl)androstane	[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(CCCC3)CC=C)[C@@]1(C)C[C@@H]([C@@H](O)C2)N1CCOCC1	C32H53N2O4		chebi:36835	chebi:35509	chebi:35267		wikipedia	Rocuronium;	;cas	143558-00-3;	;kegg	C07556;	;formula	C32H53N2O4;	;beilstein	7155288;	;drugbank	DB00728;	;pmid	23544332	8279688	23641322	23859417	23238810	23372882	10594422	7741284	24147111	11123992	23678983	23560186	17667569	16764586;	;reaxys	7155288
chebi:73975				3-oxomontanoyl-CoA		3-keto-C28-CoA	3-oxooctacosanoyl coenzyme A	3-ketooctacosanoyl coenzyme A	3-oxomontanoyl coenzyme A	3-ketooctacosanoyl-CoA	BGWXEUDZICRUBP-YLJNVRNNSA-N	3-ketomontanoyl coenzyme A	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-oxooctacosanoyl-CoA	InChI=1S/C49H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h35-36,38,42-44,48,60-61H,4-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/t38-,42-,43-,44+,48-/m1/s1	3-ketomontanoyl-CoA	1188.24500	3-oxo-C28-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(3-oxooctacosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}	C49H88N7O18P3S		chebi:15489	chebi:61910		formula	C49H88N7O18P3S
chebi:93919				LSM-4497		GZBSICLBZYSADI-PQTPMANUSA-N	CO[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@@](O2)([C@H]([C@@H]([C@H](O3)C(=O)OC)O)O)O)OC1N4C=NC5=C4N=CN=C5N	453.404	C18H23N5O9	InChI=1S/C18H23N5O9/c1-28-12-10-6(30-16(12)23-5-22-8-14(19)20-4-21-15(8)23)3-7-18(27,32-10)13(25)9(24)11(31-7)17(26)29-2/h4-7,9-13,16,24-25,27H,3H2,1-2H3,(H2,19,20,21)/t6-,7-,9-,10+,11+,12-,13+,16?,18-/m1/s1				lincs	LSM-4497;	;formula	C18H23N5O9
chebi:8196				phytuberin		AC1L9CQ2	2-[(3aR,5aS,8R,9aR)-3a,5a-dimethyl-5,5a,6,7,8,9-hexahydro-3aH-furo[3,2-c][2]benzofuran-8-yl]propan-2-yl acetate	YARAJYKHRCCDLG-XLNGHYISSA-N	C17H26O4	CC(=O)OC(C)(C)[C@@H]1CC[C@@]2(C)CO[C@]3(C)C=CO[C@]23C1	294.38590	InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3/t13-,15+,16-,17-/m1/s1		chebi:47622	chebi:37407		cas	37209-50-0;	;kegg	C09709;	;hmdb	HMDB35754;	;formula	C17H26O4;	;agr	IND20430548;	;pmid	556731	10777963	12762747	24498209;	;knapsack	C00003172;	;reaxys	1255858
chebi:129019				[(2S,3S)-6-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol		InChI=1S/C21H25FN2O3S/c1-2-28(26,27)23-14-21(15-23)20(17-6-4-3-5-7-17)19(13-25)24(21)12-16-8-10-18(22)11-9-16/h3-11,19-20,25H,2,12-15H2,1H3/t19-,20+/m1/s1	CCS(=O)(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC=C(C=C3)F)CO)C4=CC=CC=C4	404.500	C21H25FN2O3S	ZAJITYGKPNYIKO-UXHICEINSA-N				lincs	LSM-40571;	;formula	C21H25FN2O3S
chebi:122098				N-(4-chlorophenyl)-1-(2-furanyl)methanimine oxide		MEOPKNOHIKFEFO-UHFFFAOYSA-N	InChI=1S/C11H8ClNO2/c12-9-3-5-10(6-4-9)13(14)8-11-2-1-7-15-11/h1-8H	221.640	C1=COC(=C1)C=[N+](C2=CC=C(C=C2)Cl)[O-]	C11H8ClNO2				lincs	LSM-33541;	;formula	C11H8ClNO2
chebi:112804				1,3-dimethyl-5-[2-(1-methyl-2-pyrrolidinylidene)ethylidene]-2-sulfanylidene-4-imidazolidinone		CN1CCCC1=CC=C2C(=O)N(C(=S)N2C)C	InChI=1S/C12H17N3OS/c1-13-8-4-5-9(13)6-7-10-11(16)15(3)12(17)14(10)2/h6-7H,4-5,8H2,1-3H3	251.349	SXRPCRZFBUCPSR-UHFFFAOYSA-N	C12H17N3OS				lincs	LSM-24214;	;formula	C12H17N3OS
chebi:129952				[(8S,9R,10S)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C29H35FN2O2/c30-26-6-2-1-5-24(26)10-7-22-8-11-25(12-9-22)29-27-20-31(19-23-13-17-34-18-14-23)15-3-4-16-32(27)28(29)21-33/h1-2,5-6,8-9,11-12,23,27-29,33H,3-4,13-21H2/t27-,28-,29-/m1/s1	CUZIWLSYIOFIPC-MPFGFTFXSA-N	C29H35FN2O2	C1CCN2[C@H](CN(C1)CC3CCOCC3)[C@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F	462.600				lincs	LSM-41503;	;formula	C29H35FN2O2
chebi:67027				N-eicosanoylsphinganine		N-eicosanoylsphinganine	InChI=1S/C38H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,39,42)/t36-,37+/m0/s1	N-(eicosanoyl)-dihydroceramide	C38H77NO3	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC	N-icosanoyldihydroceramide	ZWAUSWHRQBSECP-PQQNNWGCSA-N	N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]eicosanamide	N-icosanoylsphinganine	N-(eicosanoyl)-sphinganine	N-eicosanoyldihydroceramide	596.02290	C20DH Cer	N-eicosanoyldihydrosphingosine	N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]icosanamide	N-icosanoyldihydrosphingosine	Cer(d18:0/20:0)	DHC-A 18:0/20:0		chebi:31488		hmdb	HMDB11764;	;reaxys	21314542;	;formula	C38H77NO3;	;lipid_maps_instance	LMSP02020009
chebi:96830				1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)N=N2)[C@@H](C)CO	InChI=1S/C24H36N6O5/c1-17-12-30(18(2)15-31)23(32)6-5-11-29-13-20(26-27-29)16-35-22(17)14-28(3)24(33)25-19-7-9-21(34-4)10-8-19/h7-10,13,17-18,22,31H,5-6,11-12,14-16H2,1-4H3,(H,25,33)/t17-,18-,22+/m0/s1	488.581	OFOUXQSPHPQRAF-NPPFBWRTSA-N	C24H36N6O5		chebi:24995		lincs	LSM-8209;	;formula	C24H36N6O5
chebi:65685				(-)-3,4-dimethoxy-3,4-desmethylenedioxycubebin		(3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxybenzyl)tetrahydrofuran-2-ol	C21H24O6	3-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol	[H][C@@]1(COC(O)[C@]1([H])Cc1ccc2OCOc2c1)Cc1ccc(OC)c(OC)c1	VHLUROMCVXTWNM-PTHSTZKBSA-N	372.41170	InChI=1S/C21H24O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3/t15-,16+,21?/m0/s1	9-hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan		chebi:35681	chebi:38131		hmdb	HMDB32734;	;reaxys	10028545;	;formula	C21H24O6;	;pmid	15467205	18057734	18827366
chebi:131643				ketocholestane		oxocholestane	oxocholestanes	ketocholestanes		chebi:35789		formula	
chebi:109946				LSM-21373		InChI=1S/C25H32N4O4/c1-5-8-19-11-21-24(27-13-19)33-22(17(2)14-29(25(21)32)18(3)16-30)15-28(4)23(31)12-20-9-6-7-10-26-20/h5-11,13,17-18,22,30H,12,14-16H2,1-4H3/t17-,18+,22+/m0/s1	452.547	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)CC3=CC=CC=N3)C)[C@H](C)CO	C25H32N4O4	QZTHWNUUUJWOTB-NJNPRVFISA-N		chebi:35618		lincs	LSM-21373;	;formula	C25H32N4O4
chebi:217301				benzylideneacetone		Benzylidene acetone	2-Phenylvinyl methyl ketone	Benzalaceton	4-Phenyl-3-buten-2-one	C10H10O	BWHOZHOGCMHOBV-UHFFFAOYSA-N	Benzalacetone	InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3	Methyl beta-styryl ketone	Methyl styryl ketone	Methyl 2-phenylvinyl ketone	Benzilideneacetone	146.18580	CC(=O)C=Cc1ccccc1	Styryl methyl ketone	BENZ	4-phenylbut-3-en-2-one	Acetocinnamone	Benzilidene acetone		chebi:51689		wikipedia	Benzylideneacetone;	;cas	122-57-6;	;formula	C10H10O;	;beilstein	742046;	;reaxys	742046;	;pmid	25441446	3918942	15476972	21112333	18330113
chebi:40238				2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]acetamide		2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]acetamide	InChI=1S/C22H26N8O3S/c1-13-4-2-5-14(10-13)19-28-11-15(23)21(33)30(19)12-17(31)29-16(6-3-7-27-22(24)25)18(32)20-26-8-9-34-20/h2,4-5,8-11,16H,3,6-7,12,23H2,1H3,(H,29,31)(H4,24,25,27)/t16-/m0/s1	C22H26N8O3S	WNJLVFWJWNGWKN-INIZCTEOSA-N	[H]\\N=C(/N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])n1c(nc([H])c(N([H])[H])c1=O)-c1c([H])c([H])c([H])c(c1[H])C([H])([H])[H])C(=O)c1nc([H])c([H])s1	482.55996	2-(5-AMINO-6-OXO-2-M-TOLYL-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE				pdbechem	62A;	;formula	C22H26N8O3S
chebi:33165				octacene		C34H20	PFTXKXWAXWAZBP-UHFFFAOYSA-N	InChI=1S/C34H20/c1-2-6-22-10-26-14-30-18-34-20-32-16-28-12-24-8-4-3-7-23(24)11-27(28)15-31(32)19-33(34)17-29(30)13-25(26)9-21(22)5-1/h1-20H	428.52260	octacene	c1ccc2cc3cc4cc5cc6cc7cc8ccccc8cc7cc6cc5cc4cc3cc2c1		chebi:35297		formula	C34H20
chebi:6263		chebi:21353		L-lysinamide		C6H15N3O	InChI=1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/t5-/m0/s1	NCCCC[C@H](N)C(N)=O	145.20280	L-lysinamide	HKXLAGBDJVHRQG-YFKPBYRVSA-N	L-Lysinamide		chebi:22475		pdbechem	LYN;	;kegg	C01930;	;formula	C6H15N3O;	;patent	EP1159261;	;pmid	5658546;	;reaxys	1704444
chebi:59026				4-aminoantipyrine		Metapirazone	Solvapyrin-A	Solnapyrin-A	Aminoantipyrin	Aminoantipyrine	4-Amino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one	203.24040	4-amino-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one	RLFWWDJHLFCNIJ-UHFFFAOYSA-N	InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3	4-Aminoantipyrene	Aminoazophene	Ampyrone	C11H13N3O	Cc1c(N)c(=O)n(-c2ccccc2)n1C	Aminoazophenazone	4-AAP	4-Aminophenazone				wikipedia	Ampyrone;	;beilstein	181635;	;lincs	LSM-5369;	;formula	C11H13N3O;	;cas	83-07-8;	;pmid	25476354	3425858	25947243	24508878	24056243	25652276;	;reaxys	181635
chebi:109316				2-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione		CC(C(=O)N1CCCC2=CC=CC=C21)N3C(=O)C4=CC=CC=C4C3=O	C20H18N2O3	InChI=1S/C20H18N2O3/c1-13(22-19(24)15-9-3-4-10-16(15)20(22)25)18(23)21-12-6-8-14-7-2-5-11-17(14)21/h2-5,7,9-11,13H,6,8,12H2,1H3	NKNFPVOPLUIORL-UHFFFAOYSA-N	334.369		chebi:82851		lincs	LSM-20714;	;formula	C20H18N2O3
chebi:114980				6-amino-4-(2,4-dimethoxyphenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile		CCCC1=C2C(C(=C(OC2=NN1)N)C#N)C3=C(C=C(C=C3)OC)OC	InChI=1S/C18H20N4O3/c1-4-5-13-16-15(11-7-6-10(23-2)8-14(11)24-3)12(9-19)17(20)25-18(16)22-21-13/h6-8,15H,4-5,20H2,1-3H3,(H,21,22)	340.377	BDGSLSCWWPISTB-UHFFFAOYSA-N	C18H20N4O3		chebi:51681		lincs	LSM-26442;	;formula	C18H20N4O3
chebi:30539				dimethyltin		dimethyltin	InChI=1S/2CH3.Sn/h2*1H3;	SnMe2	148.77904	PWEVMPIIOJUPRI-UHFFFAOYSA-N	dimethyl-lambda(2)-stannane	C2H6Sn	C[Sn]C	[SnMe2]	dimethyltin(II)	dimethylstannylene				cas	23120-99-2;	;beilstein	4122991	3925118;	;gmelin	25416;	;formula	C2H6Sn
chebi:115375				4-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		455.548	InChI=1S/C25H33N3O5/c1-16-13-26-17(2)15-33-22-12-19(27-24(29)18-6-9-20(31-4)10-7-18)8-11-21(22)25(30)28(3)14-23(16)32-5/h6-12,16-17,23,26H,13-15H2,1-5H3,(H,27,29)/t16-,17+,23+/m0/s1	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C	WEWHHSRLSBIWPH-YGKZAACZSA-N	C25H33N3O5		chebi:24995		lincs	LSM-26832;	;formula	C25H33N3O5
chebi:91204				2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-7H-pyrano[2,3-g][1,4]benzodioxin-7-one		2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-7H-pyrano[2,3-g][1,4]benzodioxin-7-one	C20H18O8	386.353	C=1C=2C=C3C(=CC2OC(C1)=O)OC(C(O3)C4=CC(=C(C(=C4)OC)O)OC)CO	S(8-O-4)Esculetin	GIQLHVXLWDFBDW-UHFFFAOYSA-N	InChI=1S/C20H18O8/c1-24-15-6-11(7-16(25-2)19(15)23)20-17(9-21)26-14-8-12-10(5-13(14)28-20)3-4-18(22)27-12/h3-8,17,20-21,23H,9H2,1-2H3		chebi:15734	chebi:51681		reaxys	28063975;	;formula	C20H18O8
chebi:62281				5-O-(trans-feruloyl)-L-arabinofuranose		C15H18O8	326.29860	COc1cc(\\C=C\\C(=O)OC[C@@H]2OC(O)[C@H](O)[C@H]2O)ccc1O	5-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-L-arabinofuranose	InChI=1S/C15H18O8/c1-21-10-6-8(2-4-9(10)16)3-5-12(17)22-7-11-13(18)14(19)15(20)23-11/h2-6,11,13-16,18-20H,7H2,1H3/b5-3+/t11-,13-,14+,15?/m0/s1	BDEXCUQHBTVULQ-PQRDISFUSA-N	Ara1F				pmid	15221383;	;formula	C15H18O8;	;reaxys	7080322
chebi:50570				trans-2-octadecenoyl-CoA		(E)-octadec-2-enoyl-CoA	(E)-octadec-2-enoyl-coenzyme A	(2E)-Octadecenoyl-CoA	(E)-2-octadecenoyl-coenzyme A	trans-Octadec-2-enoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-octadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	trans-octadec-2-enoyl-coenzyme A	CCCCCCCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(E)-2-octadecenoyl-CoA	1031.98148	InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b19-18+/t28-,32-,33-,34+,38-/m1/s1	trans-octadec-2-enoyl-CoA	NBCCUIHOHUKBMK-ZDDAFBBHSA-N	C39H68N7O17P3S		chebi:33184	chebi:50998	chebi:85348		kegg	C16218;	;pmid	30485;	;formula	C39H68N7O17P3S
chebi:130212				4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4,4,4-trifluoro-1-oxobutyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C30H43F6N3O6	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	655.670	InChI=1S/C30H43F6N3O6/c1-19-16-39(20(2)18-40)28(43)23-15-22(37-26(41)10-12-29(31,32)33)8-9-24(23)45-21(3)7-5-6-14-44-25(19)17-38(4)27(42)11-13-30(34,35)36/h8-9,15,19-21,25,40H,5-7,10-14,16-18H2,1-4H3,(H,37,41)/t19-,20-,21+,25+/m1/s1	VVKQUOIOXTWGEY-HSGJQSDISA-N		chebi:24995		lincs	LSM-41761;	;formula	C30H43F6N3O6
chebi:97356				LSM-8735		YEGLVGBFCXLPBD-RNHFSVANSA-N	C27H32N2O5S2	InChI=1S/C27H32N2O5S2/c1-19-15-29(20(2)17-30)27(31)24-12-7-6-11-23(24)22-10-5-4-9-21(22)18-34-25(19)16-28(3)36(32,33)26-13-8-14-35-26/h4-14,19-20,25,30H,15-18H2,1-3H3/t19-,20+,25+/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CS4)[C@@H](C)CO	528.687				lincs	LSM-8735;	;formula	C27H32N2O5S2
chebi:15827		chebi:12633	chebi:25684	chebi:7364		N(omega)-(ADP-D-ribosyl)-L-arginine		Nomega-(ADP-D-ribosyl)-L-arginine	C21H35N9O15P2	adenosine 5'-{3-[1-(N(omega)-arginino)-1-deoxy-alpha-D-ribofuranos-5-yl] dihydrogen diphosphate}	IWVSYNGKNZFSSA-PTDVUUCPSA-N	N[C@@H](CCCNC(=N)N[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O)C(O)=O	InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)/t8-,9+,10+,12+,13+,14+,15+,18-,19+/m0/s1	715.50140	N(omega)-(ADP-D-ribosyl)-L-arginine				kegg	C01201;	;formula	C21H35N9O15P2
chebi:122631				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide		C28H40N4O4S	528.709	BRQCDNWRPXIVHI-FHAGJXEFSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4	InChI=1S/C28H40N4O4S/c1-19-15-32(17-26-29-12-13-37-26)20(2)18-36-24-11-10-22(30-27(33)21-8-6-5-7-9-21)14-23(24)28(34)31(3)16-25(19)35-4/h10-14,19-21,25H,5-9,15-18H2,1-4H3,(H,30,33)/t19-,20-,25+/m1/s1		chebi:24995		lincs	LSM-34074;	;formula	C28H40N4O4S
chebi:80018				Mycinamicin II		C37H61NO13	Mirosamicin	InChI=1S/C37H61NO13/c1-11-27-37(43,18-46-36-33(45-10)32(44-9)29(41)23(6)48-36)34-26(49-34)14-13-25(39)20(3)16-21(4)31(19(2)12-15-28(40)50-27)51-35-30(42)24(38(7)8)17-22(5)47-35/h12-15,19-24,26-27,29-36,41-43H,11,16-18H2,1-10H3/b14-13+,15-12+/t19-,20+,21-,22+,23+,24-,26+,27+,29+,30+,31+,32+,33+,34-,35-,36+,37-/m0/s1	WWIDEZOUVSJVHS-LWQULZAOSA-N	727.87910	CC[C@H]1OC(=O)\\C=C\\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\\C=C\\[C@H]2O[C@@H]2[C@]1(O)CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC		chebi:25106		cas	73684-69-2;	;kegg	C15680;	;knapsack	C00018282;	;formula	C37H61NO13
chebi:108592				5-hydroxy-2,8-dimethyl-6,9-dihydropyrano[3,2-h][1]benzoxepin-4-one		258.270	IUIHYYSAVUBPQO-UHFFFAOYSA-N	C15H14O4	CC1=CCC2=C(C=C3C(=C2O)C(=O)C=C(O3)C)OC1	InChI=1S/C15H14O4/c1-8-3-4-10-12(18-7-8)6-13-14(15(10)17)11(16)5-9(2)19-13/h3,5-6,17H,4,7H2,1-2H3				lincs	LSM-19973;	;formula	C15H14O4
chebi:99604				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C28H27N3O7	517.531	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC=CC=N6	FEEKZGTVSGSFLP-DBXGMPFESA-N	InChI=1S/C28H27N3O7/c32-14-25-27-21(11-19(37-25)12-26(33)30-13-18-3-1-2-8-29-18)20-10-17(5-7-22(20)38-27)31-28(34)16-4-6-23-24(9-16)36-15-35-23/h1-10,19,21,25,27,32H,11-15H2,(H,30,33)(H,31,34)/t19-,21+,25-,27-/m1/s1				lincs	LSM-10983;	;formula	C28H27N3O7
chebi:66238				TMC-52A		422.47540	PRCZPOBZJVCPKL-GTPINHCMSA-N	InChI=1S/C20H30N4O6/c21-8-1-2-9-22-10-3-11-23-18(26)15(12-13-4-6-14(25)7-5-13)24-19(27)16-17(30-16)20(28)29/h4-7,15-17,22,25H,1-3,8-12,21H2,(H,23,26)(H,24,27)(H,28,29)/t15-,16?,17?/m0/s1	NCCCCNCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1OC1C(O)=O	(2R*,3R*)-3-{[(2S)-1-({3-[(4-aminobutyl)amino]propyl}amino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}oxirane-2-carboxylic acid	C20H30N4O6		chebi:35735	chebi:32955	chebi:25384		reaxys	8171444;	;formula	C20H30N4O6;	;pmid	9727388
chebi:111355				6-(4-methoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole		308.359	OYYTYUQHNVLXFT-UHFFFAOYSA-N	COC1=CC=C(C=C1)C2=NN3C(=NN=C3S2)C4=CC=CC=C4	C16H12N4OS	InChI=1S/C16H12N4OS/c1-21-13-9-7-12(8-10-13)15-19-20-14(17-18-16(20)22-15)11-5-3-2-4-6-11/h2-10H,1H3				lincs	LSM-22811;	;formula	C16H12N4OS
chebi:26078				phosphoric acid		Phosphorsaeureloesungen	Orthophosphoric acid	NBIIXXVUZAFLBC-UHFFFAOYSA-N	tetraoxophosphoric acid	H3PO4	acidum phosphoricum	phosphoric acid	acide phosphorique	orthophosphoric acid	Phosphate	[PO(OH)3]	InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)	97.99520	Phosphoric acid	Phosphorsaeure	H3O4P	[H]OP(=O)(O[H])O[H]	trihydrogen tetraoxophosphate(3-)	trihydroxidooxidophosphorus				wikipedia	Phosphoric_Acid;	;beilstein	1921286;	;kegg	C00009	D05467;	;hmdb	HMDB02142;	;gmelin	2000;	;formula	H3O4P;	;cas	7664-38-2;	;pmid	22381614	22333268	22401268	22282755	17439666	17518491	15630224	11455380;	;knapsack	C00007408;	;reaxys	1921286
chebi:118851				N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]cyclohexanecarboxamide		CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)C3CCCCC3	C22H34N2O5S	InChI=1S/C22H34N2O5S/c1-16-7-10-19(11-8-16)30(27,28)24-20-12-9-18(29-21(20)15-25)13-14-23-22(26)17-5-3-2-4-6-17/h7-8,10-11,17-18,20-21,24-25H,2-6,9,12-15H2,1H3,(H,23,26)/t18-,20+,21+/m1/s1	438.583	DVSDZAFRLPIFCS-GIVPXCGWSA-N				lincs	LSM-30300;	;formula	C22H34N2O5S
chebi:111563				1-[[(2R,3S)-8-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		FXKMHYTYNRWQSP-MFEFFIJZSA-N	472.553	InChI=1S/C25H33FN4O4/c1-16-13-30(17(2)15-31)24(32)21-12-20(28(3)4)10-11-22(21)34-23(16)14-29(5)25(33)27-19-8-6-18(26)7-9-19/h6-12,16-17,23,31H,13-15H2,1-5H3,(H,27,33)/t16-,17+,23-/m0/s1	C25H33FN4O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)F)[C@H](C)CO				lincs	LSM-22977;	;formula	C25H33FN4O4
chebi:28248		chebi:19571	chebi:1091		2-deoxystreptidine		NC(=N)N[C@@H]1C[C@H](NC(N)=N)[C@@H](O)[C@H](O)[C@H]1O	246.26690	PYSUDYHJSLFULD-JDCCYXBGSA-N	1,1'''-[(1R,3S,4R,5r,6S)-4,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine	InChI=1S/C8H18N6O3/c9-7(10)13-2-1-3(14-8(11)12)5(16)6(17)4(2)15/h2-6,15-17H,1H2,(H4,9,10,13)(H4,11,12,14)/t2-,3+,4+,5-,6-	N,N'''-[(1R,3S,4R,5r,6S)-4,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine	2-Deoxystreptidine	C8H18N6O3				kegg	C02628;	;formula	C8H18N6O3
chebi:28212		chebi:23581	chebi:4355		deethylatrazine		desethyl atrazine	Deethylatrazin	4-deethylatrazine	CC(C)Nc1nc(N)nc(Cl)n1	187.63000	C6H10ClN5	6-chloro-N-isopropyl-1,3,5-triazine-2,4-diamine	6-chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine	Deethylatrazine	2-chloro-4-amino-6-(isopropylamino)-s-triazine	InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)	DFWFIQKMSFGDCQ-UHFFFAOYSA-N	6-chloro-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine	2-amino-4-chloro-6-(isopropylamino)-s-triazine				beilstein	610488;	;kegg	C06559;	;hmdb	HMDB33249;	;formula	C6H10ClN5;	;um-bbd_compid	c0169;	;cas	6190-65-4;	;metacyc	CPD-801;	;reaxys	610488;	;pmid	15506812	25281136	11476505
chebi:108551				N-[(4-fluorophenyl)methyl]-2-[4-[(4-fluorophenyl)-oxomethyl]phenoxy]acetamide		381.373	RXJOOSRKNDQMBU-UHFFFAOYSA-N	InChI=1S/C22H17F2NO3/c23-18-7-1-15(2-8-18)13-25-21(26)14-28-20-11-5-17(6-12-20)22(27)16-3-9-19(24)10-4-16/h1-12H,13-14H2,(H,25,26)	C22H17F2NO3	C1=CC(=CC=C1CNC(=O)COC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)F)F		chebi:22726		lincs	LSM-19925;	;formula	C22H17F2NO3
chebi:87587				3-methylsuccinic anhydride		DFATXMYLKPCSCX-UHFFFAOYSA-N	114.09930	InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h3H,2H2,1H3	3-methyloxolane-2,5-dione	C5H6O3	methylsuccinic anhydride	Pyrotartaric anhydride	CC1CC(=O)OC1=O				cas	4100-80-5;	;reaxys	80816;	;formula	C5H6O3
chebi:124350				N-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide		InChI=1S/C27H36N4O4/c1-18-14-31(19(2)17-32)26(33)13-22-12-23(29-27(34)21-8-10-28-11-9-21)6-7-24(22)35-25(18)16-30(3)15-20-4-5-20/h6-12,18-20,25,32H,4-5,13-17H2,1-3H3,(H,29,34)/t18-,19+,25+/m0/s1	480.600	SYFPIFMYPOUWQT-OSWQYVSFSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO	C27H36N4O4		chebi:25529		lincs	LSM-35792;	;formula	C27H36N4O4
chebi:2852				Artemisin		InChI=1S/C15H18O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h4-5,8,10-11,13,17H,6H2,1-3H3/t8-,10-,11+,13-,15+/m0/s1	LUHMMHZLDLBAKX-DBIGVJDZSA-N	Artemisin	C15H18O4	C[C@H]1[C@H]2[C@H](OC1=O)C1=C(C)C(=O)C=C[C@]1(C)C[C@@H]2O	262.302				cas	481-05-0;	;kegg	C09344;	;knapsack	C00003221;	;formula	C15H18O4
chebi:120698				N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethyl-2-pyrimidinamine		InChI=1S/C14H13ClN6/c1-8-7-9(2)17-13(16-8)19-14-18-12(20-21-14)10-5-3-4-6-11(10)15/h3-7H,1-2H3,(H2,16,17,18,19,20,21)	300.747	C14H13ClN6	PQKWRTGLQLSVTI-UHFFFAOYSA-N	CC1=CC(=NC(=N1)NC2=NNC(=N2)C3=CC=CC=C3Cl)C				lincs	LSM-32140;	;formula	C14H13ClN6
chebi:130466				1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO	PFQWGWQENUDDJX-OWOAZTCBSA-N	568.687	InChI=1S/C29H36N4O6S/c1-19-16-33(20(2)18-34)28(35)15-22-14-23(31-40(4,37)38)12-13-26(22)39-27(19)17-32(3)29(36)30-25-11-7-9-21-8-5-6-10-24(21)25/h5-14,19-20,27,31,34H,15-18H2,1-4H3,(H,30,36)/t19-,20-,27+/m0/s1	C29H36N4O6S				lincs	LSM-42015;	;formula	C29H36N4O6S
chebi:131527		chebi:32031		dipotassium hydrogen phosphate		P(=O)([O-])([O-])O.[K+].[K+]	Potassium dibasic phosphate	potassium dibasic phosphate trihydrate	Dipotassium hydrogenorthophosphate	Potassium monohydrogen phosphate	Hydrogen dipotassium phosphate	Potassium phosphate (dibasic)	dipotassium hydrogenphosphate	Dipotassium monophosphate	HO4P.2K	Dibasic potassium phosphate	Potassium phosphate, dibasic	dipotassium hydrogen phosphate	K2HPO4	Phosphoric acid, dipotassium salt	Dipotassium phosphate	Potassium monophosphate	InChI=1S/2K.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2	Dipotassium monohydrogen phosphate	Dipotassium orthophosphate	174.176	ZPWVASYFFYYZEW-UHFFFAOYSA-L	HK2O4P				wikipedia	Dipotassium_phosphate;	;kegg	C13197	D02403;	;formula	HO4P.2K	174.176	HK2O4P;	;cas	7758-11-4;	;reaxys	11343458;	;metacyc	CPD0-2433
chebi:36231				alpha-allolactose		C12H22O11	DLRVVLDZNNYCBX-HPMVBDDHSA-N	342.29648	OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	beta-D-galactopyranosyl-(1->6)-alpha-D-glucopyranose	InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11+,12-/m1/s1	beta-D-Galp-(1->6)-alpha-D-Glcp	6-O-beta-D-galactopyranosyl-alpha-D-glucopyranose		chebi:36229		formula	C12H22O11
chebi:94161				N-(2-fluorophenyl)-2-[[3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)-1-benzopyran-7-yl]oxy]acetamide		COC1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3)OCC(=O)NC4=CC=CC=C4F)C(F)(F)F	PJEDMSHJQJWCMM-UHFFFAOYSA-N	InChI=1S/C25H17F4NO6/c1-33-14-6-8-15(9-7-14)35-23-22(32)17-11-10-16(12-20(17)36-24(23)25(27,28)29)34-13-21(31)30-19-5-3-2-4-18(19)26/h2-12H,13H2,1H3,(H,30,31)	C25H17F4NO6	503.400				lincs	LSM-4777;	;formula	C25H17F4NO6
chebi:6853				Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-meta-toluate		C16H20N2O3	TYIHVCIQMMTVHE-UHFFFAOYSA-N	COC(=O)c1cc(C)ccc1C1=NC(C)(C(C)C)C(=O)N1	Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate	InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)11-7-6-10(3)8-12(11)14(19)21-5/h6-9H,1-5H3,(H,17,18,20)	288.342		chebi:36054		kegg	C11495;	;formula	C16H20N2O3
chebi:64349				N(6)-methyllysine		PQNASZJZHFPQLE-UHFFFAOYSA-N	CNCCCCC(N)C(O)=O	C7H16N2O2	N(epsilon)-methyllysine	160.21410	N(6)-methyllysine	InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)	N-methyllysine	MeLys		chebi:83925		reaxys	1705267;	;formula	C7H16N2O2
chebi:112403				2-[4-(3-chlorophenyl)-1-piperazinyl]-3-pyridinecarboxylic acid propan-2-yl ester		InChI=1S/C19H22ClN3O2/c1-14(2)25-19(24)17-7-4-8-21-18(17)23-11-9-22(10-12-23)16-6-3-5-15(20)13-16/h3-8,13-14H,9-12H2,1-2H3	359.851	C19H22ClN3O2	CC(C)OC(=O)C1=C(N=CC=C1)N2CCN(CC2)C3=CC(=CC=C3)Cl	AEBHMQALVKZIOJ-UHFFFAOYSA-N				lincs	LSM-23815;	;formula	C19H22ClN3O2
chebi:52499				cob(II)yrinic acid		[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\\C(N1[Co+])=C(C)\\C1=N\\C(=C/C3=N/C(=C(C)\\C4=N[C@]2(C)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O	3,3',3'',3'''-{[(1R,2S,3S,7S,8S,17R,18R,19R)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethylcorrin-3,8,13,17-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}cobalt(II)	InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1	C45H59CoN4O14	938.90160	ZRAQEEAQQLYOBK-OKJGWHJPSA-M		chebi:52500	chebi:23389		formula	C45H59CoN4O14
chebi:64550				fumiquinazoline F		SUVZUTHVKIBYOH-KPZWWZAWSA-N	(1S,4R)-4-(1H-indol-3-ylmethyl)-1-methyl-2H-pyrazino[2,1-b]quinazoline-3,6(1H,4H)-dione	C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)n2c1nc1ccccc1c2=O	C21H18N4O2	358.39320	InChI=1S/C21H18N4O2/c1-12-19-24-17-9-5-3-7-15(17)21(27)25(19)18(20(26)23-12)10-13-11-22-16-8-4-2-6-14(13)16/h2-9,11-12,18,22H,10H2,1H3,(H,23,26)/t12-,18+/m0/s1				pmid	10757098	9748389	16050695	10814050	12530882	20804163	21899262;	;formula	C21H18N4O2;	;reaxys	7417628
chebi:69478		chebi:3358		cannabidiol		C21H30O2	QHMBSVQNZZTUGM-ZWKOTPCHSA-N	(-)-trans-cannabidiol	(1'R,2'R)-5'-methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydrobiphenyl-2,6-diol	(-)-cannabidiol	cannabidiol	Delta(1(2))-trans-cannabidiol	(-)-CBD	(-)-trans-2-p-mentha-1,8-dien-3-yl-5-pentylresorcinol	314.462	C=1(C(=CC(=CC1O)CCCCC)O)[C@H]2[C@](CCC(=C2)C)([H])C(C)=C	cannabidiolum	InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1				wikipedia	Cannabidiol;	;drugbank	DB09061;	;kegg	C07578;	;formula	C21H30O2;	;lipid_maps_instance	LMPK13120001;	;cas	13956-29-1;	;patent	US2304669;	;reaxys	2222023;	;pmid	27430346	27157263	27506704	27215129	26976797	27285147	26845349	25703248	27344041	27471947	27374322	27267317	27067870;	;knapsack	C00002641;	;metacyc	CPD-7173
chebi:118903				N-[(2S,3S,6R)-6-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-1,3-benzodioxole-5-carboxamide		C1C[C@@H]([C@H](O[C@H]1CC(=O)NC2CC3=CC=CC=C3C2)CO)NC(=O)C4=CC5=C(C=C4)OCO5	C25H28N2O6	KTXYXNLRJUMWJA-ZRCGQRJVSA-N	InChI=1S/C25H28N2O6/c28-13-23-20(27-25(30)17-5-8-21-22(11-17)32-14-31-21)7-6-19(33-23)12-24(29)26-18-9-15-3-1-2-4-16(15)10-18/h1-5,8,11,18-20,23,28H,6-7,9-10,12-14H2,(H,26,29)(H,27,30)/t19-,20+,23-/m1/s1	452.501				lincs	LSM-30352;	;formula	C25H28N2O6
chebi:117436				2-[(1R,3R,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide		UYPIQWDIZXMNDJ-DJKZJWHWSA-N	C27H27FN4O5	InChI=1S/C27H27FN4O5/c28-21-3-1-2-4-22(21)32-27(35)31-17-5-6-23-19(11-17)20-12-18(36-24(15-33)26(20)37-23)13-25(34)30-14-16-7-9-29-10-8-16/h1-11,18,20,24,26,33H,12-15H2,(H,30,34)(H2,31,32,35)/t18-,20+,24-,26-/m1/s1	506.527	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC5=CC=NC=C5				lincs	LSM-28885;	;formula	C27H27FN4O5
chebi:100564				(2R,3R,3aS,9bS)-7-(1-cyclopentenyl)-N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-6-oxo-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C25H35F3N4O3/c1-30(2)12-5-11-29-23(34)22-19(15-33)18-14-32-20(21(18)31(22)13-10-25(26,27)28)9-8-17(24(32)35)16-6-3-4-7-16/h6,8-9,18-19,21-22,33H,3-5,7,10-15H2,1-2H3,(H,29,34)/t18-,19-,21+,22-/m1/s1	C25H35F3N4O3	CN(C)CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CCCC4)[C@H]2N1CCC(F)(F)F)CO	VFQPYNAQKZTJPV-KRXUUXHPSA-N	496.567		chebi:22475		lincs	LSM-11938;	;formula	C25H35F3N4O3
chebi:86758				lignin cw compound-2066		InChI=1S/C31H30O11/c1-19(32)40-23-13-10-21(11-14-23)12-15-29(34)39-18-28(42-25-9-7-6-8-24(25)36-3)30(35)22-16-26(37-4)31(41-20(2)33)27(17-22)38-5/h6-17,28H,18H2,1-5H3/b15-12+	CC(=O)OC1=CC=C(C=C1)/C=C/C(=O)OCC(C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)=O)OC3=CC=CC=C3OC	578.1788117799999	C31H30O11	JRDCTNINZPMCDO-NTCAYCPXSA-N		chebi:76224		formula	C31H30O11
chebi:6965				Molindone		KLPWJLBORRMFGK-UHFFFAOYSA-N	CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12	Molindone	276.375	C16H24N2O2	InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3				cas	7416-34-4;	;lincs	LSM-1709;	;kegg	C07230	D08226;	;formula	C16H24N2O2
chebi:128878				N-(2-aminophenyl)-4-[[[(2R,3S)-10-[[anilino(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO	C37H42N6O5	InChI=1S/C37H42N6O5/c1-24-20-43(25(2)23-44)36(46)29-12-9-15-32(41-37(47)39-28-10-5-4-6-11-28)34(29)48-33(24)22-42(3)21-26-16-18-27(19-17-26)35(45)40-31-14-8-7-13-30(31)38/h4-19,24-25,33,44H,20-23,38H2,1-3H3,(H,40,45)(H2,39,41,47)/t24-,25-,33-/m0/s1	XHCFGJIATIGRMD-TZNXZYKKSA-N	650.768		chebi:22702		lincs	LSM-40430;	;formula	C37H42N6O5
chebi:92257				[4-[[4-(1-benzothiophen-2-yl)-2-pyrimidinyl]amino]phenyl]-[4-(1-pyrrolidinyl)-1-piperidinyl]methanone		C1CCN(C1)C2CCN(CC2)C(=O)C3=CC=C(C=C3)NC4=NC=CC(=N4)C5=CC6=CC=CC=C6S5	BWZJBXAPRCVCKQ-UHFFFAOYSA-N	InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31)	483.630	C28H29N5OS		chebi:22702		lincs	LSM-2309;	;formula	C28H29N5OS
chebi:39063				N-tris(hydroxymethyl)methylglycine		Tricine	N-tris(hydroxymethyl)methylglycine	OCC(CO)(CO)NCC(O)=O	InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)	C6H13NO5	SEQKRHFRPICQDD-UHFFFAOYSA-N	179.17116	N-(tri(hydroxymethyl)methyl)glycine	N-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]glycine				cas	5704-04-1;	;beilstein	1937804;	;gmelin	3688;	;formula	C6H13NO5
chebi:65808				dorsilurin K		C30H34O6	5,6-7,8-bis(2,2-dimethyldihydropyrano)-3'-hydroxy-4'-prenyl-flavonol	JHDGWJWVSUFMAQ-UHFFFAOYSA-N	InChI=1S/C30H34O6/c1-16(2)7-8-17-9-10-18(15-21(17)31)25-24(33)23(32)22-27(34-25)19-11-13-29(3,4)35-26(19)20-12-14-30(5,6)36-28(20)22/h7,9-10,15,31,33H,8,11-14H2,1-6H3	CC(C)=CCc1ccc(cc1O)-c1oc2c3CCC(C)(C)Oc3c3CCC(C)(C)Oc3c2c(=O)c1O	11-hydroxy-10-[3-hydroxy-4-(3-methylbut-2-en-1-yl)phenyl]-2,2,6,6-tetramethyl-3,4,7,8-tetrahydro-2H,6H,12H-dipyrano[2,3-f:2',3'-h]chromen-12-one	490.58740		chebi:28802		reaxys	19384762;	;formula	C30H34O6;	;pmid	19061390
chebi:102729				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C	OTFQVXLKCTXKNS-YDIMBITNSA-N	C27H35N3O5	InChI=1S/C27H35N3O5/c1-6-25(31)30-15-18(2)24(34-5)16-29(4)27(33)22-13-12-21(14-23(22)35-17-19(30)3)28-26(32)20-10-8-7-9-11-20/h7-14,18-19,24H,6,15-17H2,1-5H3,(H,28,32)/t18-,19+,24-/m1/s1	481.585		chebi:24995		lincs	LSM-14075;	;formula	C27H35N3O5
chebi:67502				gordonoside N		CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1237.33430	GNQHWAAORKJVMT-FYPKULKMSA-N	C58H92O28	InChI=1S/C58H92O28/c1-53(2)14-15-58(52(76)86-49-40(72)37(69)35(67)27(19-60)80-49)23(16-53)22-8-9-29-55(5)12-11-31(54(3,4)28(55)10-13-56(29,6)57(22,7)17-30(58)63)81-51-45(85-48-39(71)36(68)34(66)26(18-59)79-48)42(41(73)43(83-51)46(74)75)82-50-44(33(65)25(62)21-78-50)84-47-38(70)32(64)24(61)20-77-47/h8,23-45,47-51,59-73H,9-21H2,1-7H3,(H,74,75)/t23-,24+,25-,26+,27+,28-,29+,30+,31-,32-,33-,34+,35+,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,47-,48-,49-,50-,51+,55-,56+,57+,58+/m0/s1	1-O-[(3beta,16alpha)-3-{[beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->3)]-beta-D-glucopyranuronosyl]oxy}-16-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose		chebi:15341	chebi:33308		reaxys	21534296;	;formula	C58H92O28;	;pmid	21473609
chebi:122446				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-pyrimidinylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide		C1=CC=C(C=C1)C(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=NC=NC=C3	382.414	C20H22N4O4	InChI=1S/C20H22N4O4/c25-12-18-17(24-20(27)14-4-2-1-3-5-14)7-6-16(28-18)10-19(26)22-11-15-8-9-21-13-23-15/h1-9,13,16-18,25H,10-12H2,(H,22,26)(H,24,27)/t16-,17-,18-/m1/s1	JMJYAJMXQVZTFW-KZNAEPCWSA-N		chebi:22702		lincs	LSM-33889;	;formula	C20H22N4O4
chebi:5105				Flumipropyn		347.769	S-23121	C18H15ClFNO3	Flumipropyn	CC(Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl)C#C	InChI=1S/C18H15ClFNO3/c1-3-10(2)24-16-9-15(14(20)8-13(16)19)21-17(22)11-6-4-5-7-12(11)18(21)23/h1,8-10H,4-7H2,2H3	ONNQFZOZHDEENE-UHFFFAOYSA-N		chebi:23763		cas	84478-52-4;	;kegg	C10993;	;formula	C18H15ClFNO3
chebi:98836				2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		C22H32N2O4	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NC4CCCCC4	388.501	FNFGUCPTYHKNGE-JXYHXMIBSA-N	InChI=1S/C22H32N2O4/c1-24(2)15-8-9-19-17(10-15)18-11-16(27-20(13-25)22(18)28-19)12-21(26)23-14-6-4-3-5-7-14/h8-10,14,16,18,20,22,25H,3-7,11-13H2,1-2H3,(H,23,26)/t16-,18-,20-,22+/m0/s1				lincs	LSM-10215;	;formula	C22H32N2O4
chebi:123220				2-cyano-N-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-3-[9-methyl-2-(2-methylphenoxy)-4-oxo-3-pyrido[1,2-a]pyrimidinyl]-2-propenamide		C31H26N6O4	InChI=1S/C31H26N6O4/c1-19-11-8-9-15-25(19)41-29-24(30(39)36-16-10-12-20(2)27(36)34-29)17-22(18-32)28(38)33-26-21(3)35(4)37(31(26)40)23-13-6-5-7-14-23/h5-17H,1-4H3,(H,33,38)	HQQPWBLJSLTCET-UHFFFAOYSA-N	CC1=CC=CC=C1OC2=C(C(=O)N3C=CC=C(C3=N2)C)C=C(C#N)C(=O)NC4=C(N(N(C4=O)C5=CC=CC=C5)C)C	546.577				lincs	LSM-34662;	;formula	C31H26N6O4
chebi:85000				1-octadecenoyl-2-icosatetraenoyl-sn-glycero-3-phosphoethanolamine		C43H76NO8P	NCCOP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O	766.0392	PE(18:1/20:4)		chebi:64674		formula	C43H76NO8P
chebi:97901				N-[(4R,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide		519.659	C25H37N5O5S	InChI=1S/C25H37N5O5S/c1-17-11-30(12-19-6-7-19)18(2)15-35-22-9-8-20(27-36(32,33)24-14-28(3)16-26-24)10-21(22)25(31)29(4)13-23(17)34-5/h8-10,14,16-19,23,27H,6-7,11-13,15H2,1-5H3/t17-,18+,23+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4CC4	QARSUPNDRVVANH-YZZKKUAISA-N		chebi:24995		lincs	LSM-9280;	;formula	C25H37N5O5S
chebi:111792				1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea		456.536	SBTJRJPUBKNDRG-DMPWYTOCSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CNC)[C@H](C)CO	InChI=1S/C24H32N4O5/c1-15-13-28(16(2)14-29)23(30)20-11-18(7-10-21(20)33-22(15)12-25-3)27-24(31)26-17-5-8-19(32-4)9-6-17/h5-11,15-16,22,25,29H,12-14H2,1-4H3,(H2,26,27,31)/t15-,16+,22-/m0/s1	C24H32N4O5				lincs	LSM-23205;	;formula	C24H32N4O5
chebi:28479		chebi:42299	chebi:4258	chebi:21111		D-tyrosine		D-TYROSINE	(R)-2-Amino-3-(p-hydroxyphenyl)propionic acid	N[C@H](Cc1ccc(O)cc1)C(O)=O	D-Tyr	(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid	D-Tyrosin	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1	(R)-3-(p-Hydroxyphenyl)alanine	D-Tyrosine	OUYCCCASQSFEME-MRVPVSSYSA-N	181.18858	C9H11NO3	DTY	D-tyrosine		chebi:18186	chebi:16733		pdbechem	DTY;	;kegg	C06420;	;formula	C9H11NO3;	;beilstein	2212157;	;metacyc	D-TYROSINE;	;ymdb	YMDB00805;	;pmid	24936396	15292242	23381872;	;cas	556-02-5;	;ecmdb	ECMDB21520;	;gmelin	603524;	;drugbank	DB03839;	;reaxys	2212157
chebi:109177				5-ethyl-4-oxo-N-(thiophen-2-ylmethyl)-2-thieno[3,2-c]quinolinecarboxamide		InChI=1S/C19H16N2O2S2/c1-2-21-15-8-4-3-7-13(15)17-14(19(21)23)10-16(25-17)18(22)20-11-12-6-5-9-24-12/h3-10H,2,11H2,1H3,(H,20,22)	CCN1C2=CC=CC=C2C3=C(C1=O)C=C(S3)C(=O)NCC4=CC=CS4	368.475	C19H16N2O2S2	VRQPWYSWGUEMGT-UHFFFAOYSA-N				lincs	LSM-20574;	;formula	C19H16N2O2S2
chebi:100439				LSM-11814		540.654	C32H36N4O4	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)C4=CC=NC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	BXWHKXPVJGEBOL-RZIGYZOXSA-N	InChI=1S/C32H36N4O4/c1-21-17-36(22(2)19-37)32(39)30-29(26-11-7-8-12-27(26)35(30)4)25-10-6-5-9-24(25)20-40-28(21)18-34(3)31(38)23-13-15-33-16-14-23/h5-16,21-22,28,37H,17-20H2,1-4H3/t21-,22+,28-/m1/s1		chebi:46867		lincs	LSM-11814;	;formula	C32H36N4O4
chebi:60393				alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo		C24H38O22	Kdo(2->8)[Kdo(2->4)]Kdo	[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(OC[C@@H](O)[C@@]1([H])O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)C(O)=O)[C@H](O)CO	678.54530	InChI=1S/C24H38O22/c25-4-9(29)16-13(32)7(27)1-23(45-16,20(37)38)42-6-11(31)18-15(34)12(3-22(41,44-18)19(35)36)43-24(21(39)40)2-8(28)14(33)17(46-24)10(30)5-26/h7-18,25-34,41H,1-6H2,(H,35,36)(H,37,38)(H,39,40)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,22-,23-,24-/m1/s1	3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-[3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)]-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	ODUXWSZMWJAAPV-VGCKMWDQSA-N				pmid	20000757;	;formula	C24H38O22
chebi:131091				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-1-methyl-4-imidazolesulfonamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@H]1CNC)[C@H](C)CO	CHBVISFKEYYRMC-KHYOSLBOSA-N	InChI=1S/C21H31N5O5S/c1-14-10-26(15(2)12-27)21(28)8-16-7-17(5-6-18(16)31-19(14)9-22-3)24-32(29,30)20-11-25(4)13-23-20/h5-7,11,13-15,19,22,24,27H,8-10,12H2,1-4H3/t14-,15+,19-/m0/s1	C21H31N5O5S	465.568		chebi:35358		lincs	LSM-42639;	;formula	C21H31N5O5S
chebi:75610				1-alpha-linolenoylglycerol		C21H36O4	2,3-Dihydroxypropyl 9,12,15-octadecatrienoate	GGJRAQULURVTAJ-PDBXOOCHSA-N	2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	9,12,15-Octadecatrienoic acid, 2,3-dihydroxypropyl ester	352.50810	Glyceryl linolenate	1-(9Z,12Z,15Z-octadecatrienoyl)-glycerol	Glyceryl monolinolenate	CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)OCC(O)CO	InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-		chebi:35759		cas	18465-99-1;	;formula	C21H36O4
chebi:116496				N-[[4-[bis(2-chloroethyl)amino]-2-methylphenyl]methylideneamino]-2-furancarboxamide		CC1=C(C=CC(=C1)N(CCCl)CCCl)C=NNC(=O)C2=CC=CO2	InChI=1S/C17H19Cl2N3O2/c1-13-11-15(22(8-6-18)9-7-19)5-4-14(13)12-20-21-17(23)16-3-2-10-24-16/h2-5,10-12H,6-9H2,1H3,(H,21,23)	368.258	YUSOZANRPRLVOT-UHFFFAOYSA-N	C17H19Cl2N3O2				lincs	LSM-27951;	;formula	C17H19Cl2N3O2
chebi:109389				4-(1H-benzimidazol-2-yl)quinoline		245.279	C16H11N3	InChI=1S/C16H11N3/c1-2-6-13-11(5-1)12(9-10-17-13)16-18-14-7-3-4-8-15(14)19-16/h1-10H,(H,18,19)	WQWLWMHHMQYNIE-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=CC=N2)C3=NC4=CC=CC=C4N3				lincs	LSM-20787;	;formula	C16H11N3
chebi:66862				phosphatidylcholine 40:4		phosphatidylcholine(40:4)	C48H88NO8P	GPCho(40:4)	PC(40:4)	PC 40:4	838.18798		chebi:57643		formula	C48H88NO8P
chebi:71193				liraglutide		Victoza	liraglutidum	N2()-(L-histidyl-L-alanyl-L-alpha-glutamylglycyl-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-L-alpha-aspartyl-L-valyl-L-seryl-L-seryl-L-tyrosyl-L-leucyl-L-alpha-glutamylglycyl-L-glutaminyl-L-alanyl-L-alanyl)-N(6)-(N-hexadecanoyl-L-gamma-glutamyl)-L-lysyl-L-alpha-glutamyl-L-phenylalanyl-L-isoleucyl-L-alanyl-L-tryptophyl-L-leucyl-L-valyl-L-arginylglycyl-L-arginylglycine	NN2211	C172H265N43O51	InChI=1S/C172H265N43O51/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-53-129(224)195-116(170(265)266)59-64-128(223)180-68-41-40-50-111(153(248)199-115(62-67-135(232)233)154(249)204-120(73-100-44-33-31-34-45-100)159(254)214-140(93(11)19-2)167(262)192-97(15)146(241)201-122(76-103-79-183-108-49-39-38-48-106(103)108)157(252)203-118(72-90(5)6)158(253)212-138(91(7)8)165(260)200-110(52-43-70-182-172(177)178)149(244)184-81-130(225)193-109(51-42-69-181-171(175)176)148(243)187-84-137(236)237)196-144(239)95(13)189-143(238)94(12)191-152(247)114(58-63-127(174)222)194-131(226)82-185-151(246)113(61-66-134(230)231)198-155(250)117(71-89(3)4)202-156(251)119(75-102-54-56-105(221)57-55-102)205-162(257)124(85-216)208-164(259)126(87-218)209-166(261)139(92(9)10)213-161(256)123(78-136(234)235)206-163(258)125(86-217)210-169(264)142(99(17)220)215-160(255)121(74-101-46-35-32-36-47-101)207-168(263)141(98(16)219)211-132(227)83-186-150(245)112(60-65-133(228)229)197-145(240)96(14)190-147(242)107(173)77-104-80-179-88-188-104/h31-36,38-39,44-49,54-57,79-80,88-99,107,109-126,138-142,183,216-221H,18-30,37,40-43,50-53,58-78,81-87,173H2,1-17H3,(H2,174,222)(H,179,188)(H,180,223)(H,184,244)(H,185,246)(H,186,245)(H,187,243)(H,189,238)(H,190,242)(H,191,247)(H,192,262)(H,193,225)(H,194,226)(H,195,224)(H,196,239)(H,197,240)(H,198,250)(H,199,248)(H,200,260)(H,201,241)(H,202,251)(H,203,252)(H,204,249)(H,205,257)(H,206,258)(H,207,263)(H,208,259)(H,209,261)(H,210,264)(H,211,227)(H,212,253)(H,213,256)(H,214,254)(H,215,255)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,265,266)(H4,175,176,181)(H4,177,178,182)/t93-,94-,95-,96-,97-,98+,99+,107-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,138-,139-,140-,141-,142-/m0/s1	YSDQQAXHVYUZIW-QCIJIYAXSA-N	CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O)C(O)=O	NN-2211	liraglutide	3751.20200	liraglutida	NN 2211		chebi:15841	chebi:46895		wikipedia	Liraglutide;	;kegg	D06404;	;formula	C172H265N43O51;	;patent	WO2008011518	US2006160736;	;cas	204656-20-2;	;drugbank	DB06655;	;reaxys	10331362;	;pmid	22851600	22958381	22592020	22382611	22446097	22338093	23068961	22985213	22846777	22569791	22051096	22973968	23082308	22587909	22927782	22405264	22038829	22862847	22443187	22938097	23149376	22727533	22245694	22536087	21964769
chebi:46900				cholesteryl octadec-9-enoate		[H]C(CCCCCCCC)=C([H])CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]1([H])[C@]2([H])CC[C@]2(C)[C@]([H])(CC[C@@]12[H])[C@H](C)CCCC(C)C	(3beta)-cholest-5-en-3-yl octadec-9-enoate	RJECHNNFRHZQKU-XNTGVSEISA-N	InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1	651.09962	C45H78O2		chebi:132001		beilstein	5464973;	;formula	C45H78O2
chebi:97878				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclobutanecarboxamide		CZXCLXHYAUMTPI-KURKYZTESA-N	375.463	C20H29N3O4	C1CC(C1)C(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)CC3=CC=NC=C3	InChI=1S/C20H29N3O4/c24-13-18-17(23-20(26)15-2-1-3-15)5-4-16(27-18)8-11-22-19(25)12-14-6-9-21-10-7-14/h6-7,9-10,15-18,24H,1-5,8,11-13H2,(H,22,25)(H,23,26)/t16-,17-,18+/m1/s1				lincs	LSM-9257;	;formula	C20H29N3O4
chebi:119621				3-(3-fluorophenyl)-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		QSIOMQGNLKPVMQ-KHCICDEESA-N	C27H33FN4O4	496.575	CCCC#CC1=CC2=C(N=C1)O[C@@H]([C@@H](CN(C2=O)[C@H](C)CO)C)CN(C)C(=O)NC3=CC(=CC=C3)F	InChI=1S/C27H33FN4O4/c1-5-6-7-9-20-12-23-25(29-14-20)36-24(18(2)15-32(26(23)34)19(3)17-33)16-31(4)27(35)30-22-11-8-10-21(28)13-22/h8,10-14,18-19,24,33H,5-6,15-17H2,1-4H3,(H,30,35)/t18-,19-,24-/m1/s1				lincs	LSM-31067;	;formula	C27H33FN4O4
chebi:44777				oregon green 488		C21H10F2O7	4-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)isophthalic acid	InChI=1S/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29)	oregon green 488 carboxylate	BRJCLSQFZSHLRL-UHFFFAOYSA-N	412.29670	OC(=O)c1ccc(c(c1)C(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12				beilstein	7837365;	;drugbank	DB04750;	;pmid	16195545;	;formula	C21H10F2O7;	;pdb	2A9N
chebi:94405				2-[(2-ethoxyphenoxy)methyl]morpholine		237.295	YWPHCCPCQOJSGZ-UHFFFAOYSA-N	InChI=1S/C13H19NO3/c1-2-15-12-5-3-4-6-13(12)17-10-11-9-14-7-8-16-11/h3-6,11,14H,2,7-10H2,1H3	CCOC1=CC=CC=C1OCC2CNCCO2	C13H19NO3		chebi:35618		lincs	LSM-5092;	;formula	C13H19NO3
chebi:39287				sulfuryl difluoride		sulfonyl fluoride	SF2O2	sulfonyl difluoride	InChI=1S/F2O2S/c1-5(2,3)4	sulfur dioxide difluoride	sulfur difluoride dioxide	F2O2S	sulfuryl fluoride	Sulfurylfluorid	102.06161	sulphuryl difluoride	FS(F)(=O)=O	sulphuryl fluoride	sulfuric oxyfluoride	difluoridodioxidosulfur	SO2F2	OBTWBSRJZRCYQV-UHFFFAOYSA-N	difluorodioxosulfur	sulfuryl difluoride				cas	2699-79-8;	;gmelin	2095;	;formula	F2O2S
chebi:28954		chebi:24011	chebi:4968		fagaronine		COc1cc2c(ccc3c4cc(OC)c(OC)cc4c[n+](C)c23)cc1O	350.38784	InChI=1S/C21H19NO4/c1-22-11-13-8-19(25-3)20(26-4)9-15(13)14-6-5-12-7-17(23)18(24-2)10-16(12)21(14)22/h5-11H,1-4H3/p+1	C21H20NO4	OOKZVPUCASIEBL-UHFFFAOYSA-O	Fagaronine	2-hydroxy-3,8,9-trimethoxy-5-methylbenzo[c]phenanthridinium				cas	52259-65-1;	;kegg	C09438;	;knapsack	C00001857;	;formula	C21H20NO4
chebi:36732				bilene-b		bilene-b	C19H18N4	5,15,22,24-tetrahydro-21H-biline	b-bilene	InChI=1S/C19H18N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-10,13,20-22H,11-12H2	[H]C(c1ccc(Cc2ccc[nH]2)[nH]1)=C1C=CC(Cc2ccc[nH]2)=N1	302.37318	AWZAJKCMZKXLPZ-UHFFFAOYSA-N		chebi:36737		formula	C19H18N4
chebi:17216		chebi:25742	chebi:7827	chebi:14709		oxidized Cypridina luciferin		Oxidized Cypridina luciferin	CC[C@H](C)C(=O)Nc1ncc(nc1CCCNC(N)=N)-c1c[nH]c2ccccc12	PSYJEEMZZIZTSR-ZDUSSCGKSA-N	C21H27N7O	1-(3-{6-(1H-indol-3-yl)-3-[(2S)-2-methylbutanamido]pyrazin-2-yl}propyl)guanidine	InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/t13-/m0/s1	393.48566		chebi:17073		kegg	C03887;	;formula	C21H27N7O
chebi:111850				N-[(4R,7S,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		471.565	InChI=1S/C26H34FN3O4/c1-17-13-30(14-20-7-6-8-21(27)11-20)18(2)16-34-24-10-9-22(28-19(3)31)12-23(24)26(32)29(4)15-25(17)33-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)/t17-,18+,25+/m0/s1	AQYOFVQGYZLVTG-YYULODDRSA-N	C26H34FN3O4	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC(=CC=C3)F		chebi:24995		lincs	LSM-23263;	;formula	C26H34FN3O4
chebi:1689				3alpha,20alpha,21-Trihydroxy-5beta-pregnane-11-one		InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,18-19,22-23,25H,3-11H2,1-2H3/t12?,13-,14?,15?,16?,18?,19?,20?,21?/m1/s1	350.493	C21H34O4	CC12CC(=O)C3C(CCC4C[C@H](O)CCC34C)C1CCC2C(O)CO	NGYONPIMXAHRCT-GSAWHMRWSA-N	3alpha,20alpha,21-Trihydroxy-5beta-pregnane-11-one				kegg	C05483;	;formula	C21H34O4
chebi:117402				2-[(1R,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		C26H33N3O6	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)OC	483.558	UPMRBEOCYVNRMT-YDOBTQPPSA-N	InChI=1S/C26H33N3O6/c1-29(2)14-25(32)28-17-6-9-22-20(10-17)21-11-19(34-23(15-30)26(21)35-22)12-24(31)27-13-16-4-7-18(33-3)8-5-16/h4-10,19,21,23,26,30H,11-15H2,1-3H3,(H,27,31)(H,28,32)/t19-,21+,23-,26-/m1/s1		chebi:22475		lincs	LSM-28851;	;formula	C26H33N3O6
chebi:113069				N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-furancarboxamide		335.767	C14H10ClN3O3S	C1=COC(=C1)C(=O)NC2=NN=C(S2)COC3=CC=C(C=C3)Cl	SUNWRFCJTJOSRY-UHFFFAOYSA-N	InChI=1S/C14H10ClN3O3S/c15-9-3-5-10(6-4-9)21-8-12-17-18-14(22-12)16-13(19)11-2-1-7-20-11/h1-7H,8H2,(H,16,18,19)		chebi:35618		lincs	LSM-24479;	;formula	C14H10ClN3O3S
chebi:90733				glycylglycine 2-naphthylamide		C(=O)(CN)NCC(=O)NC=1C=CC2=C(C1)C=CC=C2	InChI=1S/C14H15N3O2/c15-8-13(18)16-9-14(19)17-12-6-5-10-3-1-2-4-11(10)7-12/h1-7H,8-9,15H2,(H,16,18)(H,17,19)	Gly-Gly 2-naphthylamide	C14H15N3O2	257.288	glycyl-N-naphthalen-2-ylglycinamide	BJDWMUJHVVQXKQ-UHFFFAOYSA-N		chebi:46761	chebi:88330		formula	C14H15N3O2
chebi:111285				2-(1-iminoethyl)-4-[[3-(4-methylphenyl)-4-oxo-2-quinazolinyl]thio]-3-oxobutanenitrile		ZCFIIUPFTMHMFP-UHFFFAOYSA-N	C21H18N4O2S	InChI=1S/C21H18N4O2S/c1-13-7-9-15(10-8-13)25-20(27)16-5-3-4-6-18(16)24-21(25)28-12-19(26)17(11-22)14(2)23/h3-10,17,23H,12H2,1-2H3	CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)C(C#N)C(=N)C	390.460				lincs	LSM-22741;	;formula	C21H18N4O2S
chebi:113301				N-(2-aminophenyl)-4-[[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl-methylamino]methyl]benzamide		DAHNEQAICFEUKA-RZIGYZOXSA-N	C30H41N7O4	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@@H](C)CO	563.692	InChI=1S/C30H41N7O4/c1-21-16-36(22(2)19-38)29(39)9-6-14-37-25(15-32-34-37)20-41-28(21)18-35(3)17-23-10-12-24(13-11-23)30(40)33-27-8-5-4-7-26(27)31/h4-5,7-8,10-13,15,21-22,28,38H,6,9,14,16-20,31H2,1-3H3,(H,33,40)/t21-,22+,28-/m1/s1		chebi:22702		lincs	LSM-24712;	;formula	C30H41N7O4
chebi:114251				3-(2,5-dimethyl-1-pyrrolyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-4-thiazolidinone		CC1=CC=C(N1N2C(=O)C(=CC3=CC=C(C=C3)OC)SC2=S)C	InChI=1S/C17H16N2O2S2/c1-11-4-5-12(2)18(11)19-16(20)15(23-17(19)22)10-13-6-8-14(21-3)9-7-13/h4-10H,1-3H3	344.454	PZOXRWHIFUFFGV-UHFFFAOYSA-N	C17H16N2O2S2		chebi:51683		lincs	LSM-25711;	;formula	C17H16N2O2S2
chebi:130388				1-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)CC4CC4	610.785	InChI=1S/C34H50N4O6/c1-23-19-38(24(2)22-39)33(40)30-18-28(36-34(41)35-27-11-14-29(42-5)15-12-27)13-16-31(30)44-25(3)8-6-7-17-43-32(23)21-37(4)20-26-9-10-26/h11-16,18,23-26,32,39H,6-10,17,19-22H2,1-5H3,(H2,35,36,41)/t23-,24+,25-,32-/m0/s1	NRXGVPPIKRTMIX-WQLOUEFUSA-N	C34H50N4O6		chebi:24995		lincs	LSM-41937;	;formula	C34H50N4O6
chebi:91932				N-(1-cyano-3-pyrrolidinyl)-4-(trifluoromethyl)benzenesulfonamide		C12H12F3N3O2S	319.304	InChI=1S/C12H12F3N3O2S/c13-12(14,15)9-1-3-11(4-2-9)21(19,20)17-10-5-6-18(7-10)8-16/h1-4,10,17H,5-7H2	CTSPVUQNMVWMFM-UHFFFAOYSA-N	C1CN(CC1NS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C#N		chebi:35358		lincs	LSM-1872;	;formula	C12H12F3N3O2S
chebi:19566				2-deoxyecdysone		(22R)-3beta,14,22,25-tetrahydroxy-5beta-cholest-7-en-6-one	CRAPXAGGASWTPU-VQOIUDCISA-N	2-Deoxy-alpha-ecdysone	448.63526	InChI=1S/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22+,25+,26+,27+/m0/s1	C27H44O5	[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O		chebi:36883	chebi:36836	chebi:51689		cas	31575-91-4;	;kegg	C16495;	;reaxys	5311326;	;formula	C27H44O5
chebi:89267				2-Methyl-4-pentenoic acid		2-Methylpent-4-en-1-oic acid	2-methylpent-4-enoic acid	FEMA 3511	InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h3,5H,1,4H2,2H3,(H,7,8)	2-Methylpent-4-enoic acid	114.143	HVRZYSHVZOELOH-UHFFFAOYSA-N	C6H10O2	Methylallylacetic acid	C=CCC(C)C(=O)O		chebi:35819		cas	1575-74-2;	;hmdb	HMDB31158;	;formula	C6H10O2
chebi:98023				1-[(5R,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea		SXLNUQFFJOVPKX-UDCNLSRBSA-N	C28H37FN4O4	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	512.617	InChI=1S/C28H37FN4O4/c1-18-14-33(15-20-9-10-20)19(2)17-37-25-13-21(30-28(35)31-24-8-6-5-7-23(24)29)11-12-22(25)27(34)32(3)16-26(18)36-4/h5-8,11-13,18-20,26H,9-10,14-17H2,1-4H3,(H2,30,31,35)/t18-,19-,26+/m1/s1		chebi:24995		lincs	LSM-9402;	;formula	C28H37FN4O4
chebi:80707				(Z)-Ajoene		234.40200	C=CCSS\\C=C/CS(=O)CC=C	InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5-	IXELFRRANAOWSF-ALCCZGGFSA-N	C9H14OS3				cas	92285-00-2;	;kegg	C16757;	;formula	C9H14OS3
chebi:103404				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		596.759	JZEVKSWSVNZKOH-ZQIPMTRKSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24-,25+,30+/m0/s1	C33H48N4O6		chebi:24995		lincs	LSM-14748;	;formula	C33H48N4O6
chebi:55538				(R)-2-hydroxynonanoic acid		CCCCCCC[C@@H](O)C(O)=O	BTJFTHOOADNOOS-MRVPVSSYSA-N	InChI=1S/C9H18O3/c1-2-3-4-5-6-7-8(10)9(11)12/h8,10H,2-7H2,1H3,(H,11,12)/t8-/m1/s1	C9H18O3	(+)-2-hydroxynonanoic acid	(+)-2-hydroxypelargonic acid	174.23740	(R)-2-hydroxynonanoic acid	(2R)-2-hydroxypelargonic acid	(2R)-2-hydroxynonanoic acid		chebi:17893	chebi:10283		beilstein	7198003;	;formula	C9H18O3
chebi:61582				5-amino-4-oxo-2-tetradecylnonadecanamide		C33H66N2O2	522.88930	CCCCCCCCCCCCCCC(N)C(=O)CC(CCCCCCCCCCCCCC)C(N)=O	QAPWTVVHYVDAFL-UHFFFAOYSA-N	InChI=1S/C33H66N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30(33(35)37)29-32(36)31(34)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31H,3-29,34H2,1-2H3,(H2,35,37)	5-amino-4-oxo-2-tetradecylnonadecanamide		chebi:29348		pmid	21028828;	;formula	C33H66N2O2
chebi:129097				[(3aR,4R,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone		419.288	CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)Br)C(=O)C4=CC(=CC=C4)F)CO	IUDCWEZUNCWYDS-SNRMKQJTSA-N	C20H20BrFN2O2	InChI=1S/C20H20BrFN2O2/c1-23-17-6-5-13(21)10-16(17)19-15(18(23)11-25)7-8-24(19)20(26)12-3-2-4-14(22)9-12/h2-6,9-10,15,18-19,25H,7-8,11H2,1H3/t15-,18-,19-/m0/s1				lincs	LSM-40648;	;formula	C20H20BrFN2O2
chebi:99406				1-(3,5-dimethyl-4-isoxazolyl)-3-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]urea		C19H31N5O5	InChI=1S/C19H31N5O5/c1-12-18(13(2)29-22-12)21-19(27)20-15-5-4-14(28-16(15)11-25)10-17(26)24-8-6-23(3)7-9-24/h14-16,25H,4-11H2,1-3H3,(H2,20,21,27)/t14-,15+,16+/m1/s1	409.481	CC1=C(C(=NO1)C)NC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)N3CCN(CC3)C	ZKSUBHWMVQQNNI-PMPSAXMXSA-N				lincs	LSM-10785;	;formula	C19H31N5O5
chebi:7926				Parasorbic acid		C6H8O2	112.127	O1[C@H](CC=CC1=O)C	Parasorbic acid	DYNKRGCMLGUEMN-YFKPBYRVSA-N	InChI=1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3/t5-/m0/s1		chebi:75885		cas	10048-32-5;	;kegg	C08502;	;knapsack	C00000303;	;formula	C6H8O2
chebi:128822				(1R,2aS,8bS)-N-(2,5-difluorophenyl)-1-(hydroxymethyl)-2-(2-methoxy-1-oxoethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		417.407	VUMKAXCAFCSXAP-HBFSDRIKSA-N	C21H21F2N3O4	COCC(=O)N1[C@@H]2CN(C3=CC=CC=C3[C@@H]2[C@@H]1CO)C(=O)NC4=C(C=CC(=C4)F)F	InChI=1S/C21H21F2N3O4/c1-30-11-19(28)26-17-9-25(21(29)24-15-8-12(22)6-7-14(15)23)16-5-3-2-4-13(16)20(17)18(26)10-27/h2-8,17-18,20,27H,9-11H2,1H3,(H,24,29)/t17-,18+,20+/m1/s1				lincs	LSM-40374;	;formula	C21H21F2N3O4
chebi:117238				3-methyl-5-[(2-oxolanylmethylamino)methyl]-1-phenyl-2H-pyrazolo[3,4-b]pyridin-6-one		CZIGCRDGPBGIIC-UHFFFAOYSA-N	338.404	InChI=1S/C19H22N4O2/c1-13-17-10-14(11-20-12-16-8-5-9-25-16)19(24)21-18(17)23(22-13)15-6-3-2-4-7-15/h2-4,6-7,10,16,20,22H,5,8-9,11-12H2,1H3	C19H22N4O2	CC1=C2C=C(C(=O)N=C2N(N1)C3=CC=CC=C3)CNCC4CCCO4				lincs	LSM-28687;	;formula	C19H22N4O2
chebi:27918		chebi:4586	chebi:23768		dihydrostreptomycin 3''-phosphate		CN[C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP(O)(O)=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N	Dihydrostreptomycin 3''-phosphate	N,N'''-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-3-O-phosphono-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine	663.57012	ISHZQVDNXXXTHD-GOUKQLAUSA-N	C21H42N7O15P	InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1				kegg	C04191;	;formula	C21H42N7O15P
chebi:89660				DG(20:4(8Z,11Z,14Z,17Z)/16:1(9Z)/0:0)		DG(36:5)	DAG(36:5)	ZNGGGMQOPKOZLZ-YGFCVJAISA-N	614.940	Diacylglycerol	Diglyceride	Diacylglycerol(20:4/16:1)	DG(20:4n3/16:1n7)	DAG(20:4n3/16:1n7)	DAG(20:4/16:1)	DAG(20:4w3/16:1w7)	DG(20:4/16:1)	1-Eicsoic acid	Diacylglycerol(36:5)	Diacylglycerol(20:4n3/16:1n7)	Diacylglycerol(20:4w3/16:1w7)	(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	DG(20:4w3/16:1w7)	C39H66O5	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])O	1-Eicsoate	1-Eicsoatetraenoyl-2-palmitoleoyl-sn-glycerol	InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20,22,37,40H,3-4,6,8-10,12,15,19,21,23-36H2,1-2H3/b7-5-,13-11-,16-14-,18-17-,22-20-/t37-/m0/s1		chebi:18035		hmdb	HMDB07534;	;pmid	20671299;	;formula	C39H66O5
chebi:125623				2-(6-methyl-1H-indol-3-yl)ethanamine		GEVXFHYJXGYXJP-UHFFFAOYSA-N	CC1=CC2=C(C=C1)C(=CN2)CCN	174.243	InChI=1S/C11H14N2/c1-8-2-3-10-9(4-5-12)7-13-11(10)6-8/h2-3,6-7,13H,4-5,12H2,1H3	C11H14N2				lincs	LSM-37177;	;formula	C11H14N2
chebi:62995				2-methylpentane-2,4-diol		2-Methyl-2,4-pentanediol	1,3-dimethyl-3-hydroxybutanol	alpha,alpha,alpha'-trimethyltrimethylene glycol	CC(O)CC(C)(C)O	2,4-Dihydroxy-2-methylpentane	1,1,3-trimethyl-1,3-propanediol	1,1,3-Trimethyltrimethylenediol	2-Methyl pentane-2,4-diol	1,3,3-trimethyl-1,3-propanediol	118.17420	SVTBMSDMJJWYQN-UHFFFAOYSA-N	4-Methyl-2,4-pentanediol	2-methylpentane-2,4-diol	InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3	2-Methyl-2,4-pentandiol	Hexylene glycol	C6H14O2	MPD				wikipedia	2-Methyl-2\,4-pentanediol;	;cas	107-41-5;	;formula	C6H14O2;	;beilstein	1098298;	;patent	WO2010048675;	;pmid	14524450	886995	20185893	2529099;	;reaxys	1098298
chebi:101934				2-[(1R,3S,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		InChI=1S/C28H36N4O5/c33-18-25-27-23(16-21(36-25)17-26(34)29-11-14-32-12-5-2-6-13-32)22-15-20(9-10-24(22)37-27)31-28(35)30-19-7-3-1-4-8-19/h1,3-4,7-10,15,21,23,25,27,33H,2,5-6,11-14,16-18H2,(H,29,34)(H2,30,31,35)/t21-,23-,25+,27+/m0/s1	C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5	VIZOEWJOWGMLTK-JZEPBHRJSA-N	508.610	C28H36N4O5				lincs	LSM-13295;	;formula	C28H36N4O5
chebi:130793				1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea		C37H46F3N5O6	KRABOCAJHYGCGX-WCPDHXNLSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4	InChI=1S/C37H46F3N5O6/c1-24-21-45(25(2)23-46)34(47)31-20-30(42-35(48)41-29-15-13-27(14-16-29)37(38,39)40)17-18-32(31)51-26(3)10-8-9-19-50-33(24)22-44(4)36(49)43-28-11-6-5-7-12-28/h5-7,11-18,20,24-26,33,46H,8-10,19,21-23H2,1-4H3,(H,43,49)(H2,41,42,48)/t24-,25-,26-,33+/m1/s1	713.788		chebi:24995		lincs	LSM-42342;	;formula	C37H46F3N5O6
chebi:36331				octadeca-10,12-dienoic acid		C18:2, n-6,8	10,12-18:2	18:2, n-6,8	C18H32O2	GKJZMAHZJGSBKD-UHFFFAOYSA-N	10,12-octadecadienoic acid	[H]C(CCCCCCCCC(O)=O)=CC([H])=CCCCCC	280.44548	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)	octadeca-10,12-dienoic acid		chebi:61159		reaxys	9276105;	;formula	C18H32O2;	;pmid	8169661
chebi:99672				2-[(1R,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		C24H35N3O5	445.553	KRQAAGOFZVBHDO-NOOBJOLFSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NC4CCCCC4	InChI=1S/C24H35N3O5/c1-27(2)13-23(30)26-16-8-9-20-18(10-16)19-11-17(31-21(14-28)24(19)32-20)12-22(29)25-15-6-4-3-5-7-15/h8-10,15,17,19,21,24,28H,3-7,11-14H2,1-2H3,(H,25,29)(H,26,30)/t17-,19-,21+,24+/m0/s1		chebi:22475		lincs	LSM-11051;	;formula	C24H35N3O5
chebi:468				poly[(1->4)-beta-D-mannuronic acid]		poly[(1->4)-beta-D-ManpA]	(C6H8O7)n	(C6H8O6)nH2O	Polymannuronate	Poly(beta-D-mannuronate)	0.0	(beta-D-Mannuronate)n				kegg	C05144;	;formula	(C6H8O7)n	(C6H8O6)nH2O
chebi:113449				sodium 4-hydroxybenzoate		Sodium p-hydroxybenzoate	C7H5NaO3	4-Hydroxybenzoic acid sodium salt	p-Hydroxybenzoic acid sodium salt	C(C=1C=CC(=CC1)O)([O-])=O.[Na+]	sodium 4-hydroxybenzoate	InChI=1S/C7H6O3.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1	160.103	ZLVSYODPTJZFMK-UHFFFAOYSA-M	Monosodium 4-hydroxybenzoate	Monosodium p-hydroxybenzoate				cas	114-63-6;	;reaxys	4163553;	;formula	C7H5NaO3
chebi:51608				yakima yellow phosphoramidite		1014.79100	C48H61Cl4N2O11P	InChI=1S/C48H61Cl4N2O11P/c1-26(2)54(27(3)4)66(61-21-19-55)60-20-15-13-12-14-18-53-37(56)17-16-29-22-32-42(38(52)41(29)64-45(59)47(9,10)11)62-39-28(5)40(63-44(58)46(6,7)8)36(51)25-33(39)48(32)31-24-35(50)34(49)23-30(31)43(57)65-48/h22-27,55H,12-21H2,1-11H3,(H,53,56)	VGBRSXHVKYAAQZ-UHFFFAOYSA-N	2',5,5',6-tetrachloro-7'-{12-[di(propan-2-yl)amino]-15-hydroxy-3-oxo-11,13-dioxa-4-aza-12-phosphapentadecyl}-4'-methyl-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diyl bis(2,2-dimethylpropanoate)	CC(C)N(C(C)C)P(OCCO)OCCCCCCNC(=O)CCc1cc2c(Oc3c(C)c(OC(=O)C(C)(C)C)c(Cl)cc3C22OC(=O)c3cc(Cl)c(Cl)cc23)c(Cl)c1OC(=O)C(C)(C)C				formula	C48H61Cl4N2O11P
chebi:121279				5-[3-[[(4-methylphenyl)-oxomethyl]hydrazo]-2,5-dioxo-1-pyrrolidinyl]benzene-1,3-dicarboxylic acid dimethyl ester		439.419	C22H21N3O7	CC1=CC=C(C=C1)C(=O)NNC2CC(=O)N(C2=O)C3=CC(=CC(=C3)C(=O)OC)C(=O)OC	MRJUFPTYMKONJH-UHFFFAOYSA-N	InChI=1S/C22H21N3O7/c1-12-4-6-13(7-5-12)19(27)24-23-17-11-18(26)25(20(17)28)16-9-14(21(29)31-2)8-15(10-16)22(30)32-3/h4-10,17,23H,11H2,1-3H3,(H,24,27)		chebi:48470		lincs	LSM-32722;	;formula	C22H21N3O7
chebi:119460				LSM-30909		InChI=1S/C29H34N2O5S/c1-21-17-31(22(2)19-32)29(33)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-36-28(21)18-30(3)37(34,35)24-12-5-4-6-13-24/h4-16,21-22,28,32H,17-20H2,1-3H3/t21-,22+,28+/m0/s1	NAOMOBPLTHOCBW-PFPZSTESSA-N	C29H34N2O5S	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@H](C)CO	522.658		chebi:35358		lincs	LSM-30909;	;formula	C29H34N2O5S
chebi:126472				(4R,7S)-7-(2-methylpropyl)-4-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		PJFGCUVPYCUKFQ-ROUUACIJSA-N	C20H28N4O2	CC(C)C[C@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=CC=C3)N=N2	InChI=1S/C20H28N4O2/c1-15(2)10-18-13-26-14-19-12-24(23-22-19)9-8-17(20(25)21-18)11-16-6-4-3-5-7-16/h3-7,12,15,17-18H,8-11,13-14H2,1-2H3,(H,21,25)/t17-,18-/m0/s1	356.463		chebi:24995		lincs	LSM-38036;	;formula	C20H28N4O2
chebi:102001				2-[(3S,6aS,8S,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		C19H26N2O6	InChI=1S/C19H26N2O6/c22-13-8-20-15-3-2-14(27-18(15)10-24-9-13)6-19(23)21-7-12-1-4-16-17(5-12)26-11-25-16/h1,4-5,13-15,18,20,22H,2-3,6-11H2,(H,21,23)/t13-,14-,15-,18+/m0/s1	YFRMSEXFMHDWES-YRBFXIGRSA-N	378.420	C1C[C@H]2[C@@H](COC[C@H](CN2)O)O[C@@H]1CC(=O)NCC3=CC4=C(C=C3)OCO4				lincs	LSM-13362;	;formula	C19H26N2O6
chebi:77086				O-lauroyl-L-carnitine		O-dodecanoyl-R-carnitine	(-)-Lauroylcarnitine	CCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	Lauroyl-L(-)-carnitin	L-Carnitine dodecanoyl ester	laurylcarnitine	Lauroyl-L-carnitine	343.50140	(3R)-3-(dodecanoyloxy)-4-(trimethylazaniumyl)butanoate	C19H37NO4	InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1	FUJLYHJROOYKRA-QGZVFWFLSA-N	Dodecanoyl-L-carnitine	Lauroylcarnitine	(3R)-3-(dodecanoyloxy)-4-(trimethylammonio)butanoate	(R)-Dodecanoylcarnitine		chebi:75659	chebi:87659	chebi:133445	chebi:73054		cas	25518-54-1;	;hmdb	HMDB02250;	;reaxys	4147610;	;formula	C19H37NO4
chebi:20555				5-carboxymethylaminoethyl-2-thiouridine		5-carboxymethylaminoethyl-2-thiouridine		chebi:26978		formula	
chebi:91429				4-hydroxy-3-[4-(2-hydroxyphenyl)phenyl]-6-oxo-7H-thieno[2,3-b]pyridine-5-carbonitrile		InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)	C20H12N2O3S	C1=CC=C(C(=C1)C2=CC=C(C=C2)C3=CSC4=C3C(=C(C(=O)N4)C#N)O)O	CTESJDQKVOEUOY-UHFFFAOYSA-N	360.388				lincs	LSM-1175;	;formula	C20H12N2O3S
chebi:57525				dolichyl beta-D-glucosyl phosphate(1-)		alpha-(3-methylbut-2-en-1-yl)-omega-{4-[(beta-D-glucopyranosyloxy)(hydroxy)phosphinatooxy]-2-methylbutyl}poly[(2E)-2-methylbut-2-ene-1,4-diyl]	C26H46O9P(C5H8)n	601.72880	dolichyl beta-D-glucosyl phosphate				formula	C26H46O9P(C5H8)n
chebi:68136				hydramacrophyllol A		C15H12O5	272.25280	(3S)-7-hydroxy-3-[(S)-hydroxy(4-hydroxyphenyl)methyl]-2-benzofuran-1(3H)-one	(3S)-7-hydroxy-3-((S)-hydroxy(4-hydroxyphenyl)methyl)- isobenzofuran-1(3H)-one	O[C@H]([C@H]1OC(=O)c2c1cccc2O)c1ccc(O)cc1	InChI=1S/C15H12O5/c16-9-6-4-8(5-7-9)13(18)14-10-2-1-3-11(17)12(10)15(19)20-14/h1-7,13-14,16-18H/t13-,14-/m0/s1	FADYYEHFGLVECU-KBPBESRZSA-N		chebi:37581	chebi:35681		cas	157598-00-0;	;pmid	21650157;	;formula	C15H12O5;	;reaxys	6959573
chebi:88759				DG(16:0/14:0/0:0)		Diacylglycerol	(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl hexadecanoate	Diglyceride	YXWUQOYZMIXAFY-HKBQPEDESA-N	DG(30:0)	DG(16:0/14:0)	540.860	DAG(16:0/14:0)	DAG(30:0)	Diacylglycerol(30:0)	C33H64O5	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O	InChI=1S/C33H64O5/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(35)37-30-31(29-34)38-33(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h31,34H,3-30H2,1-2H3/t31-/m0/s1	1-Palmitoyl-2-myristoyl-sn-glycerol	Diacylglycerol(16:0/14:0)		chebi:18035		hmdb	HMDB07095;	;pmid	20671299;	;formula	C33H64O5
chebi:125589				4-[acetyl(methyl)amino]-N-(2-aminophenyl)benzamide		C16H17N3O2	283.326	InChI=1S/C16H17N3O2/c1-11(20)19(2)13-9-7-12(8-10-13)16(21)18-15-6-4-3-5-14(15)17/h3-10H,17H2,1-2H3,(H,18,21)	CC(=O)N(C)C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2N	LLDOKKPMONKORD-UHFFFAOYSA-N		chebi:22702		lincs	LSM-37131;	;formula	C16H17N3O2
chebi:128667				[(1S,2aS,8bS)-4-[(2-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone		408.466	CAEYGZMFCDCAEW-VSKRKVRLSA-N	InChI=1S/C24H25FN2O3/c25-18-11-5-3-9-16(18)24(30)26-13-20-22(17-10-4-6-12-19(17)26)21(14-28)27(20)23(29)15-7-1-2-8-15/h3-6,9-12,15,20-22,28H,1-2,7-8,13-14H2/t20-,21-,22+/m1/s1	C1CCC(C1)C(=O)N2[C@@H]3CN(C4=CC=CC=C4[C@@H]3[C@H]2CO)C(=O)C5=CC=CC=C5F	C24H25FN2O3				lincs	LSM-40221;	;formula	C24H25FN2O3
chebi:121444				N-[(3,5-dimethoxyphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine		C19H25NO5	InChI=1S/C19H25NO5/c1-21-15-8-13(9-16(10-15)22-2)11-20-12-14-6-7-17(23-3)19(25-5)18(14)24-4/h6-10,20H,11-12H2,1-5H3	COC1=C(C(=C(C=C1)CNCC2=CC(=CC(=C2)OC)OC)OC)OC	VHQABWCDGKANRB-UHFFFAOYSA-N	347.406		chebi:51681		lincs	LSM-32887;	;formula	C19H25NO5
chebi:104354				(4R,7R,8S)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		484.611	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	VUTYSYZKXJFCMD-JXXFODFXSA-N	InChI=1S/C22H36N4O6S/c1-14(2)23-22(28)26-11-15(3)20(31-6)12-25(5)21(27)18-10-17(24-33(7,29)30)8-9-19(18)32-13-16(26)4/h8-10,14-16,20,24H,11-13H2,1-7H3,(H,23,28)/t15-,16-,20-/m1/s1	C22H36N4O6S		chebi:24995		lincs	LSM-15719;	;formula	C22H36N4O6S
chebi:121450				9-methyl-4-oxo-2-(1-piperidinyl)-3-pyrido[1,2-a]pyrimidinecarboxaldehyde oxime		C15H18N4O2	InChI=1S/C15H18N4O2/c1-11-6-5-9-19-13(11)17-14(12(10-16-21)15(19)20)18-7-3-2-4-8-18/h5-6,9-10,21H,2-4,7-8H2,1H3	286.330	CC1=CC=CN2C1=NC(=C(C2=O)C=NO)N3CCCCC3	PGSNERQBACUBBO-UHFFFAOYSA-N				lincs	LSM-32893;	;formula	C15H18N4O2
chebi:124636				N-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-methoxybenzenesulfonamide		491.602	IFPHIOSYEQPMRT-SEPYTNNBSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)C)[C@H](C)CO	C24H33N3O6S	InChI=1S/C24H33N3O6S/c1-16-13-27(17(2)15-28)24(29)21-12-18(6-11-22(21)33-23(16)14-26(3)4)25-34(30,31)20-9-7-19(32-5)8-10-20/h6-12,16-17,23,25,28H,13-15H2,1-5H3/t16-,17-,23-/m1/s1		chebi:35358		lincs	LSM-36078;	;formula	C24H33N3O6S
chebi:90549				1-monohexosyl-2,3-diacylglycerol		1-monohexopyranosyl-2,3-diacylglycerol	308.239	1,2-diacyl-3-monohexopyranosylglycerol	1,2-diacyl-3-monohexosylglycerol	C11H16O10R2	C1(O)C(CO)OC(C(C1O)O)OCC(COC(=O)*)OC(*)=O		chebi:90550		formula	C11H16O10R2
chebi:94252				N-(3-bromo-2-nitrophenyl)-4-chloro-5-dithiazolimine		BCBIJQMMXLMHSB-UHFFFAOYSA-N	352.617	C8H3BrClN3O2S2	C1=CC(=C(C(=C1)Br)[N+](=O)[O-])N=C2C(=NSS2)Cl	InChI=1S/C8H3BrClN3O2S2/c9-4-2-1-3-5(6(4)13(14)15)11-8-7(10)12-17-16-8/h1-3H				lincs	LSM-4875;	;formula	C8H3BrClN3O2S2
chebi:109327				acetic acid (4-acetyloxy-6,7-dimethyl-5,8-dihydronaphthalen-1-yl) ester		SEGUKPAFTPETCX-UHFFFAOYSA-N	CC1=C(CC2=C(C=CC(=C2C1)OC(=O)C)OC(=O)C)C	274.312	C16H18O4	InChI=1S/C16H18O4/c1-9-7-13-14(8-10(9)2)16(20-12(4)18)6-5-15(13)19-11(3)17/h5-6H,7-8H2,1-4H3				lincs	LSM-20725;	;formula	C16H18O4
chebi:113814				N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	C31H43N3O4	InChI=1S/C31H43N3O4/c1-22-18-34(23(2)21-35)31(37)27-17-26(32-30(36)16-24-10-6-4-7-11-24)14-15-28(27)38-29(22)20-33(3)19-25-12-8-5-9-13-25/h4,6-7,10-11,14-15,17,22-23,25,29,35H,5,8-9,12-13,16,18-21H2,1-3H3,(H,32,36)/t22-,23-,29-/m0/s1	521.692	WNQBBBBVHQGMNA-BOSRLCDASA-N		chebi:22160		lincs	LSM-25246;	;formula	C31H43N3O4
chebi:63235				alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc		Fucalpha1->2(Galalpha1->3)Galbeta1->3(Fucalpha1->4)GlcNAcbeta	alpha-L-fucopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	AAKHDGZVKNZPFG-XUGDEEITSA-N	B Le(b)	C32H55NO24	837.77140	B Lewis b	alphaFuc(1-2)-[alphaGal(1-3)]betaGal(1-3)[alphaFuc(1-4)]betaGlcNAc	InChI=1S/C32H55NO24/c1-7-14(38)18(42)21(45)29(49-7)54-24-12(6-36)51-28(48)13(33-9(3)37)25(24)55-32-27(57-30-22(46)19(43)15(39)8(2)50-30)26(17(41)11(5-35)53-32)56-31-23(47)20(44)16(40)10(4-34)52-31/h7-8,10-32,34-36,38-48H,4-6H2,1-3H3,(H,33,37)/t7-,8-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27+,28+,29-,30-,31+,32-/m0/s1	6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	LFucalpha1->2(DGalalpha1->3)DGalbeta1->3(LFucalpha1->4)DGlcNAcbeta	alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc	alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosamine				pmid	1609521;	;formula	C32H55NO24
chebi:52583				isobacteriochlorin		C20H18N4	isobacteriochlorin	InChI=1S/C20H18N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-4,9-12,21,24H,5-8H2/b15-9-,16-10-,19-11-,20-12-	314.38370	C1Cc2cc3ccc(cc4ccc(cc5CCc(cc1n2)[nH]5)n4)[nH]3	2,3,7,8-tetrahydroporphyrin	FWBFDXIBOYYUPH-DBLYXWCISA-N				beilstein	320115	1164153;	;formula	C20H18N4
chebi:77294				1-(Z)-alk-1-enyl-2-oleoyl-sn-glycero-3-phosphocholine		1-O-(1Z)-alkenyl-2-(9Z)-octadecenoyl-sn-phosphatidylcholine	C28H53NO7PR	1-O-(1Z)-alkenyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphocholine	CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](CO\\C=C/[*])COP([O-])(=O)OCC[N+](C)(C)C		chebi:75148		formula	C28H53NO7PR
chebi:69360				Tritoniopsin B, rel-		[H][C@]12CC(=C)[C@H](CC[C@@](C)(OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]3([H])C[C@@]([H])(OC[C@@H]3C)[C@](C)(O)[C@]21[H])OO	rel-(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-Hydroperoxy-8-hydroxy-4,8,16-trimethyl-12-methylene-6,17-dioxatetracyclo[8.6.1.1(3,7).0(2,9)]octadec-16-yl butyrate	438.55430	VYGDZAKXSTVQPQ-CVMYZUFNSA-N	InChI=1S/C24H38O7/c1-6-7-19(25)30-23(4)9-8-16(31-27)13(2)10-17-21-20(22(23)29-17)15-11-18(24(21,5)26)28-12-14(15)3/h14-18,20-22,26-27H,2,6-12H2,1,3-5H3/t14-,15+,16-,17+,18+,20+,21+,22+,23+,24-/m0/s1	C24H38O7		chebi:50477		pmid	21861494;	;formula	C24H38O7
chebi:47518				(2S,4R)-ketoconazole		XMAYWYJOQHXEEK-ZEQKJWHPSA-N	(2S,4R)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine	1-acetyl-4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine	531.43048	InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1	C26H28Cl2N4O4	CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1	1-ACETYL-4-(4-{[(2S,4R)-2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHOXY}PHENYL)PIPERAZINE		chebi:86411		beilstein	5488107;	;pdbechem	KLN;	;formula	C26H28Cl2N4O4
chebi:103686				(2S,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)F)[C@@H](C)CO	C29H31FN4O3	InChI=1S/C29H31FN4O3/c1-20-16-34(21(2)19-35)29(36)26-13-24(7-6-22-5-4-12-31-14-22)15-32-28(26)37-27(20)18-33(3)17-23-8-10-25(30)11-9-23/h4-5,8-15,20-21,27,35H,16-19H2,1-3H3/t20-,21-,27+/m0/s1	502.581	XTWZIVUPDNYJMX-NOMHHCBYSA-N				lincs	LSM-15030;	;formula	C29H31FN4O3
chebi:127217				3-cyclohexyl-1-[[(2R,3S)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea		C25H40N4O4	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	LUEDFXFVYWVEMN-SPEDKVCISA-N	InChI=1S/C25H40N4O4/c1-17-14-29(18(2)16-30)24(31)20-12-9-13-21(27(3)4)23(20)33-22(17)15-28(5)25(32)26-19-10-7-6-8-11-19/h9,12-13,17-19,22,30H,6-8,10-11,14-16H2,1-5H3,(H,26,32)/t17-,18-,22-/m0/s1	460.610		chebi:23665		lincs	LSM-38777;	;formula	C25H40N4O4
chebi:29423				dioxidonitrate(.2-)		NO2	[O-][N][O-]	(NO2)(.2-)	dioxidonitrate(.2-)	OYMZVIYGRISCFN-UHFFFAOYSA-L	InChI=1S/H2NO2/c2-1-3/h2-3H/p-2	46.00554				formula	NO2
chebi:83387				5-formyl-2-furoate		SHNRXUWGUKDPMA-UHFFFAOYSA-M	139.08620	C6H3O4	InChI=1S/C6H4O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9)/p-1	2-carboxylato-5-formylfuran	[O-]C(=O)c1ccc(C=O)o1	5-formyl-2-furoate	2-carboxy-5-formylfuran		chebi:36056	chebi:71944		formula	C6H3O4
chebi:6885				(S)-2-methyl-3-oxosuccinic acid		InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/t2-/m0/s1	146.09814	C5H6O5	(2S)-2-methyl-3-oxobutanedioic acid	C[C@H](C(O)=O)C(=O)C(O)=O	Methyloxaloacetate	CXJNNMFPXAHDPF-REOHCLBHSA-N		chebi:50793		kegg	C06030;	;formula	C5H6O5
chebi:109257				3-(3-pyridinylmethylthio)-6-thiophen-2-ylpyridazine		C1=CC(=CN=C1)CSC2=NN=C(C=C2)C3=CC=CS3	285.390	DFPYKZRJDUFPCN-UHFFFAOYSA-N	C14H11N3S2	InChI=1S/C14H11N3S2/c1-3-11(9-15-7-1)10-19-14-6-5-12(16-17-14)13-4-2-8-18-13/h1-9H,10H2		chebi:35683		lincs	LSM-20654;	;formula	C14H11N3S2
chebi:129896				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		C33H39N5O4	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)CC5=CC=NC=C5)[C@@H](C)CO	569.695	NHCHRXXZNQAEEO-WDCWYOMISA-N	InChI=1S/C33H39N5O4/c1-22-17-38(23(2)21-39)33(41)28-16-26(35-32(40)15-25-19-37(4)29-8-6-5-7-27(25)29)9-10-30(28)42-31(22)20-36(3)18-24-11-13-34-14-12-24/h5-14,16,19,22-23,31,39H,15,17-18,20-21H2,1-4H3,(H,35,40)/t22-,23-,31+/m0/s1				lincs	LSM-41447;	;formula	C33H39N5O4
chebi:44600				4-[amino(imino)methyl]-1-[2-(3-ammoniopropoxy)-5-methoxybenzyl]piperazin-1-ium		323.43396	C16H29N5O2	XWWAFELYNPUCDX-UHFFFAOYSA-P	4-[amino(imino)methyl]-1-[2-(3-ammoniopropoxy)-5-methoxybenzyl]piperazin-1-ium	[H]\\N=C(/N([H])[H])N1C([H])([H])C([H])([H])[N+]([H])(C([H])([H])c2c([H])c(OC([H])([H])[H])c([H])c([H])c2OC([H])([H])C([H])([H])C([H])([H])[N+]([H])([H])[H])C([H])([H])C1([H])[H]	InChI=1S/C16H27N5O2/c1-22-14-3-4-15(23-10-2-5-17)13(11-14)12-20-6-8-21(9-7-20)16(18)19/h3-4,11H,2,5-10,12,17H2,1H3,(H3,18,19)/p+2	1-[2-(3-ammoniopropoxy)-5-methoxybenzyl]-4-carbamimidoylpiperazin-1-ium				pdbechem	P12;	;formula	C16H29N5O2
chebi:128856				(6S,7S,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-(1-oxo-2-phenylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CC4=CC=CC=C4	416.513	InChI=1S/C26H28N2O3/c1-18(2)8-9-19-10-12-21(13-11-19)26-22-15-27(16-25(31)28(22)23(26)17-29)24(30)14-20-6-4-3-5-7-20/h3-7,10-13,18,22-23,26,29H,14-17H2,1-2H3/t22-,23-,26+/m1/s1	C26H28N2O3	QLTLHCXYXFRUOC-PLXFJCCSSA-N				lincs	LSM-40408;	;formula	C26H28N2O3
chebi:89101				PC(20:1(11Z)/18:3(6Z,9Z,12Z))		PC aa C38:4	Phosphatidylcholine(20:1/18:3)	Lecithin	FHOBLZOUZRDCHR-VSYNYFESSA-N	Phosphatidylcholine(20:1w9/18:3w6)	GPCho(20:1/18:3)	Phosphatidylcholine(38:4)	PC(20:1n9/18:3n6)	PC(20:1/18:3)	1-Eicosenoyl-2-g-linolenoyl-sn-glycero-3-phosphocholine	InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h15,17,20-22,24,29,31,44H,6-14,16,18-19,23,25-28,30,32-43H2,1-5H3/b17-15-,22-20-,24-21-,31-29-/t44-/m1/s1	(2-{[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	PC(20:1w9/18:3w6)	810.137	Phosphatidylcholine(20:1n9/18:3n6)	GPCho(20:1w9/18:3w6)	PC(38:4)	C46H84NO8P	1-Eicosenoyl-2-gamma-linolenoyl-sn-glycero-3-phosphocholine	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(38:4)	GPCho(20:1n9/18:3n6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08304;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H84NO8P;	;pmid	24023812
chebi:92523				1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenyl-2-propen-1-one		284.307	COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC=CC=C2)O	C17H16O4	QKQLSQLKXBHUSO-UHFFFAOYSA-N	InChI=1S/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3		chebi:23086		lincs	LSM-2656;	;formula	C17H16O4
chebi:16632		chebi:46315	chebi:27277	chebi:15301		vanillate		WKOLLVMJNQIZCI-UHFFFAOYSA-M	InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1	4-hydroxy-3-methoxybenzoate	C8H7O4	COc1cc(ccc1O)C([O-])=O	167.13878	vanillate	4-HYDROXY-3-METHOXYBENZOATE		chebi:25388	chebi:25236		um-bbd_compid	c0194;	;pdbechem	VNL;	;kegg	C06672;	;formula	C8H7O4;	;beilstein	6504377;	;drugbank	DB08711;	;reaxys	6504377
chebi:52739				FluorX 6-isomer		InChI=1S/C27H23NO8/c29-16-6-9-19-22(13-16)36-23-14-17(30)7-10-20(23)25(19)21-12-15(5-8-18(21)27(34)35)26(33)28-11-3-1-2-4-24(31)32/h5-10,12-14,29H,1-4,11H2,(H,28,33)(H,31,32)(H,34,35)	C27H23NO8	WSKBRFDZDFZNSQ-UHFFFAOYSA-N	4-[(5-carboxypentyl)carbamoyl]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid	489.47340	OC(=O)CCCCCNC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12				formula	C27H23NO8
chebi:101845				(2S,3S,3aR,9bR)-1-[cyclohexyl(oxo)methyl]-3-(hydroxymethyl)-6-oxo-7-(5-pyrimidinyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid		QRMANUUKSUBTTM-XEYPJELSSA-N	C23H26N4O5	438.477	C1CCC(CC1)C(=O)N2[C@@H]3[C@@H](CN4C3=CC=C(C4=O)C5=CN=CN=C5)[C@@H]([C@H]2C(=O)O)CO	InChI=1S/C23H26N4O5/c28-11-17-16-10-26-18(7-6-15(22(26)30)14-8-24-12-25-9-14)19(16)27(20(17)23(31)32)21(29)13-4-2-1-3-5-13/h6-9,12-13,16-17,19-20,28H,1-5,10-11H2,(H,31,32)/t16-,17-,19+,20-/m0/s1		chebi:21644		lincs	LSM-13207;	;formula	C23H26N4O5
chebi:60071				ertapenem(1-)		[H][C@]1(C[NH2+][C@@]([H])(C1)C(=O)Nc1cccc(c1)C([O-])=O)SC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])[C@H]1C)C([O-])=O	JUZNIMUFDBIJCM-ANEDZVCMSA-M	InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/p-1/t9-,10-,13+,14+,15-,16-/m1/s1	C22H24N3O7S	474.50700		chebi:29067		beilstein	8177331;	;formula	C22H24N3O7S
chebi:65700				Cuscuta propenamide 1		C18H19NO4	313.34780	(2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide	JRKPLTBLTYEYJJ-WEVVVXLNSA-N	7'-(3',4'-dihydroxyphenyl)-N-[(4-methoxyphenyl)ethyl]propenamide	InChI=1S/C18H19NO4/c1-23-15-6-2-13(3-7-15)10-11-19-18(22)9-5-14-4-8-16(20)17(21)12-14/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+	COc1ccc(CCNC(=O)\\C=C\\c2ccc(O)c(O)c2)cc1		chebi:51751	chebi:25235		pmid	11824569;	;formula	C18H19NO4;	;reaxys	9145353
chebi:96745				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-phenoxybenzenesulfonamide		InChI=1S/C28H37N5O6S/c1-21-16-33(22(2)19-34)28(35)10-7-15-32-17-23(29-30-32)20-38-27(21)18-31(3)40(36,37)26-13-11-25(12-14-26)39-24-8-5-4-6-9-24/h4-6,8-9,11-14,17,21-22,27,34H,7,10,15-16,18-20H2,1-3H3/t21-,22-,27+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)N=N2)[C@@H](C)CO	C28H37N5O6S	571.690	SYWTUHWEQAODFK-BCQCSXDESA-N		chebi:35618		lincs	LSM-8124;	;formula	C28H37N5O6S
chebi:93490				1-(5-bromo-2-thiazolyl)-4-piperidinecarboxamide		C9H12BrN3OS	MIMIVBJPBQWWPP-UHFFFAOYSA-N	InChI=1S/C9H12BrN3OS/c10-7-5-12-9(15-7)13-3-1-6(2-4-13)8(11)14/h5-6H,1-4H2,(H2,11,14)	C1CN(CCC1C(=O)N)C2=NC=C(S2)Br	290.181		chebi:48592		lincs	LSM-3909;	;formula	C9H12BrN3OS
chebi:58608				1,2-diacyl-sn-glycerol 3-phosphate(2-)		C5H5O8PR2	[O-]P([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	a 1,2-diacyl-sn-glycero-3-phosphate	(2R)-2,3-bis(acyloxy)propyl phosphate	224.06220		chebi:76530	chebi:57739		formula	C5H5O8PR2
chebi:7625				nordihydroguaiaretic acid		beta,gamma-dimethyl-alpha,delta-bis(3,4-dihydroxyphenyl)butane	4,4'-(2,3-dimethyltetramethylene)dipyrocatechol	InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3	norhydroguaiaretic acid	CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1	302.36490	NSC 4291	2,3-bis(3,4-dihydroxyphenylmethyl)butane	C18H22O4	HCZKYJDFEPMADG-UHFFFAOYSA-N	nordihydroguaiaretic acid (unspecified)	nordihydroguaiaretic acid	1,4-bis(3,4-dihydroxyphenyl)-2,3-dimethylbutane	4,4'-(2,3-dimethyl-1,4-butanediyl)bis(pyrocatechol)	NDGA	4,4'-(2,3-dimethylbutane-1,4-diyl)dibenzene-1,2-diol				wikipedia	Nordihydroguaiaretic_acid;	;lincs	LSM-6507;	;kegg	C10719;	;hmdb	HMDB12270;	;formula	C18H22O4;	;cas	500-38-9;	;reaxys	9803564;	;pmid	23044922	22432798	15814253	23563831	15389564	14706572	21264886	20848390	23053656	21858850	12375879	22325100	23603407	16061348;	;metacyc	CPD-7661
chebi:30109		chebi:12051	chebi:1946		4alpha-methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol		delta8,14-sterol	4alpha-Methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol	HLAWVOWADPNAGN-BAHZUFOISA-N	C29H46O	[H][C@@]12CCC3=C(CC[C@@]4(C)C3=CC[C@]4([H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)[C@H]2C	4alpha-methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol	410.67490	delta8,14 -Sterol	InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h13,18,20-21,23-24,27,30H,3,8-12,14-17H2,1-2,4-7H3/t20-,21+,23-,24+,27+,28-,29+/m1/s1		chebi:35348		kegg	C11508;	;hmdb	HMDB06928;	;formula	C29H46O;	;lipid_maps_instance	LMST01031020;	;cas	74635-33-9;	;reaxys	8240768;	;knapsack	C00007523
chebi:131183				N(gamma)-nitro-L-arginine methyl ester(1+)		[C@@H](CCCNC(N[N+](=O)[O-])=N)(N)C(OC)=O.[H+]	C7H16N5O4	InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/p+1/t5-/m0/s1	234.233	KCWZGJVSDFYRIX-YFKPBYRVSA-O				formula	C7H16N5O4
chebi:40431				2-amino-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one		150.13820	2-amino-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one	FFYPRJYSJODFFD-UHFFFAOYSA-N	C6H6N4O	9-DEAZAGUANINE	InChI=1S/C6H6N4O/c7-6-9-3-1-2-8-4(3)5(11)10-6/h1-2,8H,(H3,7,9,10,11)	[H]N([H])c1nc2c([H])c([H])n([H])c2c(=O)n1[H]				pdbechem	9DG;	;formula	C6H6N4O
chebi:132683				(5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid		(5S,6E,8Z,11Z)-5-hydroperoxy-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-6,8,11-trienoic acid	C20H32O5	C(CCC(O)=O)[C@@H](/C=C/C=C\\C/C=C\\C[C@@H]1[C@H](CCCCC)O1)OO	(5S)-HP-(14R,15S)-EET	InChI=1S/C20H32O5/c1-2-3-8-14-18-19(24-18)15-10-7-5-4-6-9-12-17(25-23)13-11-16-20(21)22/h4,6-7,9-10,12,17-19,23H,2-3,5,8,11,13-16H2,1H3,(H,21,22)/b6-4-,10-7-,12-9+/t17-,18+,19-/m1/s1	(5S)-hydroperoxy-(14R,15S)-EET	KTJVOVFOUDDZLQ-UDZUBBEJSA-N	352.466	(5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-eicosatrienoic acid		chebi:64009	chebi:15904	chebi:73155	chebi:23899	chebi:61498		pmid	25293588;	;formula	C20H32O5
chebi:102982				LSM-14328		468.546	C25H32N4O5	InChI=1S/C25H32N4O5/c1-4-12-27-25(33)29-19-13-28-18(22(29)21(17(19)14-30)23(31)26-5-2)11-10-16(24(28)32)15-8-6-7-9-20(15)34-3/h6-11,17,19,21-22,30H,4-5,12-14H2,1-3H3,(H,26,31)(H,27,33)/t17-,19-,21+,22+/m1/s1	CCCNC(=O)N1[C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4OC)[C@H]1[C@H]([C@@H]2CO)C(=O)NCC	RDJLSMVLUOAMPE-IVOMFYJKSA-N				lincs	LSM-14328;	;formula	C25H32N4O5
chebi:53200				poly(caprolactone) macromolecule		poly(caprolactone)	poly(epsilon-caprolactone)	(C6H10O2)n	poly(capro-lactone)	PCL	poly[(1-oxohexane-1,6-diyl)oxy]				formula	(C6H10O2)n
chebi:61090				alpha-L-Rhap-(1->3)-D-ribitol		6-deoxy-alpha-L-mannopyranosyl-(1->3)-D-ribitol	RZSIIUVVXLZKJB-BSPBUIKGSA-N	InChI=1S/C11H22O9/c1-4-7(16)8(17)9(18)11(19-4)20-10(5(14)2-12)6(15)3-13/h4-18H,2-3H2,1H3/t4-,5-,6+,7-,8+,9+,10-,11-/m0/s1	alpha-L-rhamnosyl-(1->3)-D-ribitol	alpha-L-rhamnopyranosyl-(1->3)-D-ribitol	298.28700	3-O-(6-deoxy-alpha-L-mannopyranosyl)-D-ribitol	C[C@@H]1O[C@@H](O[C@@H]([C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O	C11H22O9	3-O-(alpha-L-rhamnopyranosyl)-D-ribitol		chebi:27848		pmid	18439990	19856369;	;formula	C11H22O9
chebi:122233				2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-methoxy-1-oxoethyl)amino]-2-oxanyl]-N-[(2-methoxyphenyl)methyl]acetamide		380.436	PZSXLCWRMIJETI-UXLLHSPISA-N	InChI=1S/C19H28N2O6/c1-25-12-19(24)21-15-8-7-14(27-17(15)11-22)9-18(23)20-10-13-5-3-4-6-16(13)26-2/h3-6,14-15,17,22H,7-12H2,1-2H3,(H,20,23)(H,21,24)/t14-,15+,17-/m0/s1	COCC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CC(=O)NCC2=CC=CC=C2OC	C19H28N2O6				lincs	LSM-33676;	;formula	C19H28N2O6
chebi:129978				1-[(1S)-2-[(4-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-butanone		465.518	C26H28FN3O4	CCCC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5=CC=C(C=C5)F	VYVXGZYSBGMWAY-OAQYLSRUSA-N	InChI=1S/C26H28FN3O4/c1-3-4-22(32)29-13-26(14-29)15-30(25(33)16-5-7-17(27)8-6-16)21(12-31)24-23(26)19-10-9-18(34-2)11-20(19)28-24/h5-11,21,28,31H,3-4,12-15H2,1-2H3/t21-/m1/s1				lincs	LSM-41529;	;formula	C26H28FN3O4
chebi:35855				L-valyl ester		L-valinyl ester	L-valinyl esters	L-valyl esters		chebi:46874		formula	
chebi:63205				(+)-gamma-cadinene		204.35110	(1S,4aR,8aR)-7-methyl-4-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene	[H][C@@]12C=C(C)CC[C@@]1([H])C(=C)CC[C@H]2C(C)C	(+)-gamma-cadinene	epi-muurolene	D-gamma-cadinene	WRHGORWNJGOVQY-KKUMJFAQSA-N	C15H24	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m0/s1				cas	483-74-9;	;metacyc	CPD-8787;	;reaxys	2207725;	;formula	C15H24;	;pmid	15516500	18264780
chebi:30332				tetranitratocobaltate(2-)		O=N(=O)O[Co--]12345ON(=O)=[O]1.O=N(O2)=[O]3.O=N(O4)=[O]5	306.95296	InChI=1S/Co.4NO3/c;4*2-1(3)4/q+2;4*-1	[Co(NO3)4](2-)	CoN4O12	tetranitratocobaltate(II)	NWUGAGGAALRGQE-UHFFFAOYSA-N	tetranitratocobaltate(2-)				gmelin	1878154;	;molbase	131;	;formula	CoN4O12
chebi:65210				(2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoic acid		delta2-tetracosahexaenoic acid	delta2-THA	CAOQRBMKUULMGN-AWZVLNPTSA-N	(2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-2,6,9,12,15,18,21-heptaenoic acid	354.52560	InChI=1S/C24H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h3-4,6-7,9-10,12-13,15-16,18-19,22-23H,2,5,8,11,14,17,20-21H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-,23-22+	C24H34O2	2E,6Z,9Z,12Z,15Z,18Z,21Z-tetracosaheptaenoic acid	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC\\C=C\\C(O)=O		chebi:26208	chebi:27283	chebi:79020	chebi:59202		reaxys	22175622;	;formula	C24H34O2;	;lipid_maps_instance	LMFA01030852
chebi:72749				lysophosphatidylethanolamine (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		(2R)-1-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-3-hydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate	LPE(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	LPE 0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)	PE 0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)	C27H44NO7P	TWBVHOYVCUOMJY-PAUXXPOVSA-N	[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	Lyso-PE(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,29H,2,5,8,11,14,17,20-25,28H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t26-/m1/s1	PE(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	LysoPE(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	525.61450		chebi:28936	chebi:72734		hmdb	HMDB11496;	;pmid	22882828;	;formula	C27H44NO7P
chebi:106264				N-[[(2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide		C22H32BrN3O4	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)C(=O)C3CCCCC3)Br)[C@@H](C)CO	482.412	WYZAJQOJJPDCBL-ZRGWGRIASA-N	InChI=1S/C22H32BrN3O4/c1-14-11-26(15(2)13-27)22(29)18-9-17(23)10-24-20(18)30-19(14)12-25(3)21(28)16-7-5-4-6-8-16/h9-10,14-16,19,27H,4-8,11-13H2,1-3H3/t14-,15+,19-/m1/s1		chebi:35618		lincs	LSM-17625;	;formula	C22H32BrN3O4
chebi:118357				2-chloro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propyl-1-triazolyl)ethyl]-3-oxanyl]benzenesulfonamide		CCCC1=CN(N=N1)CC[C@@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3Cl	442.962	C19H27ClN4O4S	PYJMYSQFCOCJMQ-JQHSSLGASA-N	InChI=1S/C19H27ClN4O4S/c1-2-5-14-12-24(23-21-14)11-10-15-8-9-17(18(13-25)28-15)22-29(26,27)19-7-4-3-6-16(19)20/h3-4,6-7,12,15,17-18,22,25H,2,5,8-11,13H2,1H3/t15-,17+,18-/m0/s1				lincs	LSM-29806;	;formula	C19H27ClN4O4S
chebi:130878				LSM-42427		C28H25F2N3O3	489.514	InChI=1S/C28H25F2N3O3/c29-21-12-13-22(30)23(14-21)31-28(36)32-15-24-27(25(17-34)33(24)26(35)16-32)20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h1-14,24-25,27,34H,15-17H2,(H,31,36)/t24-,25-,27+/m1/s1	C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)NC3=C(C=CC(=C3)F)F)CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	URSPAAAIEYOBBQ-SLQPCKNISA-N				lincs	LSM-42427;	;formula	C28H25F2N3O3
chebi:102143				2-[(1S,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-cyclohexylacetamide		C1CCC(CC1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F	InChI=1S/C26H31FN2O6S/c27-16-6-9-20(10-7-16)36(32,33)29-18-8-11-23-21(12-18)22-13-19(34-24(15-30)26(22)35-23)14-25(31)28-17-4-2-1-3-5-17/h6-12,17,19,22,24,26,29-30H,1-5,13-15H2,(H,28,31)/t19-,22-,24-,26+/m0/s1	SGAJFFANPLXWDT-CLKGCZJISA-N	C26H31FN2O6S	518.600		chebi:35358		lincs	LSM-13502;	;formula	C26H31FN2O6S
chebi:110969				N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C33H54N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24+,25+,30-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3	602.806	C33H54N4O6	KOPUKDVKYXJRIR-RPQPUBLWSA-N		chebi:24995		lincs	LSM-22413;	;formula	C33H54N4O6
chebi:112394				2-(2-chlorophenyl)-5-(methylamino)-4-oxazolecarbonitrile		233.654	CNC1=C(N=C(O1)C2=CC=CC=C2Cl)C#N	XDZDENBDOGWINS-UHFFFAOYSA-N	InChI=1S/C11H8ClN3O/c1-14-11-9(6-13)15-10(16-11)7-4-2-3-5-8(7)12/h2-5,14H,1H3	C11H8ClN3O				lincs	LSM-23806;	;formula	C11H8ClN3O
chebi:113755				N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-(2-thiazolyl)benzamide		590.778	InChI=1S/C33H42N4O4S/c1-22-18-37(23(2)21-38)33(40)27-10-7-11-28(30(27)41-29(22)20-36(3)19-24-8-5-4-6-9-24)35-31(39)25-12-14-26(15-13-25)32-34-16-17-42-32/h7,10-17,22-24,29,38H,4-6,8-9,18-21H2,1-3H3,(H,35,39)/t22-,23+,29-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@H]1CN(C)CC5CCCCC5)[C@H](C)CO	ZVHZCYJHGRNXGN-CTWZREHQSA-N	C33H42N4O4S		chebi:22702		lincs	LSM-25187;	;formula	C33H42N4O4S
chebi:88701				5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-sulphate		InChI=1S/C11H12O8S/c12-8-4-6(3-7-1-2-10(13)18-7)5-9(11(8)14)19-20(15,16)17/h4-5,7,12,14H,1-3H2,(H,15,16,17)	C11H12O8S	OMISYDASOKPVDK-UHFFFAOYSA-N	304.275	C=1(C=C(C=C(C1O)O)CC2OC(CC2)=O)OS(=O)(=O)O	{2,3-dihydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid		chebi:38757		hmdb	HMDB59985;	;pmid	22827565;	;formula	C11H12O8S
chebi:104819				1-cyclohexyl-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		574.796	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H](CCCCO1)C)[C@@H](C)CO)C	InChI=1S/C32H54N4O5/c1-6-17-35(5)21-30-23(2)20-36(24(3)22-37)31(38)28-19-27(34-32(39)33-26-13-8-7-9-14-26)15-16-29(28)41-25(4)12-10-11-18-40-30/h15-16,19,23-26,30,37H,6-14,17-18,20-22H2,1-5H3,(H2,33,34,39)/t23-,24-,25-,30-/m0/s1	DKJNEIWLBYXYNW-XZSZPMDUSA-N	C32H54N4O5		chebi:24995		lincs	LSM-16182;	;formula	C32H54N4O5
chebi:64161				asperthecin		318.236	1,2,5,6,8-pentahydroxy-3-(hydroxymethyl)anthracene-9,10-dione	C15H10O8	DLOLMYKOOZLTPY-UHFFFAOYSA-N	C1(C2=C(C(C3=C1C(=C(C=C3O)O)O)=O)C(=C(C(=C2)CO)O)O)=O	InChI=1S/C15H10O8/c16-3-4-1-5-8(15(23)11(4)19)14(22)9-6(17)2-7(18)13(21)10(9)12(5)20/h1-2,16-19,21,23H,3H2		chebi:132198		cas	10089-00-6;	;pmid	14363122;	;formula	C15H10O8;	;reaxys	2674392
chebi:96277				N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		InChI=1S/C28H37N3O5S/c1-20-17-31(21(2)19-32)37(34,35)27-10-9-24(23-7-5-4-6-8-23)16-25(27)36-26(20)18-30(3)28(33)15-22-11-13-29-14-12-22/h7,9-14,16,20-21,26,32H,4-6,8,15,17-19H2,1-3H3/t20-,21+,26+/m1/s1	527.678	DSAVDXHQQHIKAO-SWYRRKHMSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@@H](C)CO	C28H37N3O5S		chebi:35618		lincs	LSM-7656;	;formula	C28H37N3O5S
chebi:78321				ethyl 2-hydroxypropanoate		118.13110	ethyl lactate	C5H10O3	InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3	CCOC(=O)C(C)O	ethyl 2-hydroxypropanoate	LZCLXQDLBQLTDK-UHFFFAOYSA-N		chebi:23990	chebi:83219	chebi:35681		formula	C5H10O3
chebi:84554				3,5-dihydroxyphenylacetyl-CoA(4-)		(3,5-dihydroxyphenyl)acetyl-CoA	3,5-dihydroxyphenylacetyl-coenzyme A(4-)	C29H38N7O19P3S	913.63600	InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-4-3-19(39)31-5-6-59-20(40)9-15-7-16(37)10-17(38)8-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h7-8,10,13-14,18,22-24,28,37-38,41-42H,3-6,9,11-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-4/t18-,22-,23-,24+,28-/m1/s1	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1cc(O)cc(O)c1	MAFTTXQJASXWBB-CECATXLMSA-J		chebi:58342		metacyc	CPD-17515;	;formula	C29H38N7O19P3S
chebi:119645				1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		C28H36N4O4	InChI=1S/C28H36N4O4/c1-5-14-29-28(35)31(4)18-25-20(2)17-32(21(3)19-33)27(34)24-15-23(16-30-26(24)36-25)13-9-12-22-10-7-6-8-11-22/h6-8,10-11,15-16,20-21,25,33H,5,12,14,17-19H2,1-4H3,(H,29,35)/t20-,21+,25+/m0/s1	492.611	CCCNC(=O)N(C)C[C@@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CCC3=CC=CC=C3)[C@H](C)CO)C	FGDWBZCHFJENJN-BPYKYCOYSA-N		chebi:35618		lincs	LSM-31091;	;formula	C28H36N4O4
chebi:9084				Seiricardine A		C15H26O2	238.366	CGKHVNUMMHTZJY-UMBPPFEGSA-N	Seiricardine A	C[C@@H]1[C@]2(C)C[C@H](O)[C@H]([C@H]2CC[C@]1(C)O)C(C)=C	InChI=1S/C15H26O2/c1-9(2)13-11-6-7-15(5,17)10(3)14(11,4)8-12(13)16/h10-13,16-17H,1,6-8H2,2-5H3/t10-,11-,12+,13+,14+,15+/m1/s1		chebi:26878		cas	132970-76-4;	;kegg	C09722;	;knapsack	C00003185;	;formula	C15H26O2
chebi:128494				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		C24H31Cl2N3O5S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	544.493	InChI=1S/C24H31Cl2N3O5S/c1-15-11-29(16(2)14-30)24(31)18-6-5-7-21(27-35(4,32)33)23(18)34-22(15)13-28(3)12-17-8-9-19(25)20(26)10-17/h5-10,15-16,22,27,30H,11-14H2,1-4H3/t15-,16+,22-/m0/s1	DFZXWWYSPBEGFY-DMPWYTOCSA-N		chebi:35358		lincs	LSM-40048;	;formula	C24H31Cl2N3O5S
chebi:16079		chebi:22741	chebi:3052	chebi:13887		benzyl 2-methyl-3-oxobutanoate		CC(C(C)=O)C(=O)OCc1ccccc1	benzyl 2-methyl-3-oxobutanoate	Benzyl 2-methyl-3-oxobutanoate	C12H14O3	206.23776	OKNHVWOSKITDKX-UHFFFAOYSA-N	InChI=1S/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3		chebi:51849	chebi:51867	chebi:35748	chebi:90628		kegg	C04000;	;reaxys	2417095;	;formula	C12H14O3
chebi:47144				6-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]pyridazin-3(2H)-one		324.74034	6-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]pyridazin-3(2H)-one	C13H9ClN2O4S	InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)	[H]c1c([H])c2oc(c(c2c([H])c1Cl)C([H])([H])[H])S(=O)(=O)c1nn([H])c(=O)c([H])c1[H]	FXFPQPNUMWQRAO-UHFFFAOYSA-N	6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDAZIN-3(2H)-ONE				pdbechem	62P;	;formula	C13H9ClN2O4S
chebi:83948				dihydrocanadensolide		212.24230	CCCC[C@@H]1OC(=O)[C@@H]2[C@@H](C)C(=O)O[C@H]12	AKGDZWRMFDLKFE-BZNPZCIMSA-N	(3R,3aR,6S,6aS)-6-butyl-3-methyltetrahydrofuro[3,4-b]furan-2,4-dione	InChI=1S/C11H16O4/c1-3-4-5-7-9-8(11(13)14-7)6(2)10(12)15-9/h6-9H,3-5H2,1-2H3/t6-,7+,8-,9-/m1/s1	(+)-dihydrocanadensolide	C11H16O4		chebi:37581		patent	WO2011134355;	;pmid	11674753	25090452	11667215;	;formula	C11H16O4;	;reaxys	4294813
chebi:73639				Phe-Val-Asp		FVD	CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O	F-V-D	InChI=1S/C18H25N3O6/c1-10(2)15(17(25)20-13(18(26)27)9-14(22)23)21-16(24)12(19)8-11-6-4-3-5-7-11/h3-7,10,12-13,15H,8-9,19H2,1-2H3,(H,20,25)(H,21,24)(H,22,23)(H,26,27)/t12-,13-,15-/m0/s1	L-Phe-L-Val-L-Asp	379.40760	JSGWNFKWZNPDAV-YDHLFZDLSA-N	C18H25N3O6	L-phenylalanyl-L-valyl-L-aspartic acid		chebi:47923		formula	C18H25N3O6
chebi:16794		chebi:15066	chebi:26610	chebi:9056		scopolamine		6,7-Epoxytropine tropate	(-)-Hyoscine	alpha-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester	Hyoscine	Scopolamine	scopine (-)-tropate	C17H21NO4	(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate	STECJAGHUSJQJN-FWXGHANASA-N	303.35290	(-)-hyoscine	Transderm-Scop	(-)-scopolamine	scopolamine	CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1	InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1	(1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate	6-beta,7-beta-Epoxy-3-alpha-tropanyl S-(-)-tropate		chebi:36243	chebi:32955		wikipedia	Scopolamine;	;kegg	C01851	D00138;	;hmdb	HMDB03573;	;formula	C17H21NO4;	;drugbank	DB00747;	;cas	51-34-3;	;metacyc	SCOPOLAMINE;	;pmid	23334071	11718188;	;knapsack	C00002292;	;reaxys	91904
chebi:64569				lysophosphatidylethanolamine 20:4		LPE 20:4	Lyso-PE(20:4)	C25H44NO7P	PE 20:4_0.0	[H][C@@](COC)(COP(O)(=O)OCCN)OC	Lysophosphatidylethanolamine(20:4)	LysoPE(20:4)	LPE(20:4)		chebi:64574		pmid	19347970;	;formula	C25H44NO7P
chebi:88665				PI(18:3(6Z,9Z,12Z)/18:0)		PI(18:3/18:0)	1-(6Z,9Z,12Z-Octadecatrienoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	1-gamma-Linolenoyl-2-stearoyl-sn-glycero-3-phosphoinositol	PIno(36:3)	[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PIno(18:3/18:0)	PIno(18:3n6/18:0)	InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,37,40-45,48-52H,3-10,12,14-16,18,20-22,24,26-36H2,1-2H3,(H,53,54)/b13-11-,19-17-,25-23-/t37-,40?,41-,42?,43?,44?,45-/m1/s1	PIno(18:3w6/18:0)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O	PI(18:3w6/18:0)	C45H81O13P	Phosphatidylinositol(18:3n6/18:0)	Phosphatidylinositol(18:3/18:0)	1-g-Linolenoyl-2-stearoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(18:3w6/18:0)	PI(18:3n6/18:0)	861.092	VSINDPRRAFDFGR-WEWIXEHKSA-N	Phosphatidylinositol(36:3)	PI(36:3)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09858;	;metacyc	Phosphatidylinositols;	;formula	C45H81O13P;	;pmid	20671299
chebi:60584		chebi:3091		bicozamycin		bicozamycin	WOUDXEYYJPOSNE-VKZDFBPFSA-N	InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/t7-,10-,11+,12-/m0/s1	C12H18N2O7	bicozamycine	bicozamycinum	bicozamicina	302.28050	Bicozamycin	C[C@](O)(CO)[C@H](O)[C@@]12NC(=O)[C@@](O)(NC1=O)C(=C)CCO2	Bicyclomycin	aizumycin				cas	38129-37-2;	;kegg	C11259;	;knapsack	C00018850;	;reaxys	566286;	;formula	C12H18N2O7
chebi:22788		chebi:12364	chebi:22789	chebi:5245	chebi:21176		beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucosylceramide		beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucosylceramides	Ceramidetetrahexoside (beta 1->4)	(Gal)2 (GalNAc)1 (Glc)1 (Cer)1	C45H79N2O23R	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O	Gal-beta1->4GalNAc-beta1->3Gal-beta1->4Glc-beta1->1'Cer	paragloboside	Galbeta1-4GalNAcbeta1-3Galbeta1-4Glcbeta-Cer	N-[(2S,3R,4E)-1-{[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc-(1<->1)-Cer	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranosyl-(1<->1')-ceramide	Ceramidetetrasaccharide (beta 1->4)	D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucosyl-(1<->1')-N-acyl-sphing-4-enine	1031.14290	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucosylceramide	Paragloboside (beta 1->4)		chebi:23075		kegg	G01184	C06273	C04922;	;pmid	2432147	850070	21303663	1384262;	;formula	C45H79N2O23R
chebi:118755				2-[(2R,3R,6S)-3-[[(2-fluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-phenylphenyl)methyl]acetamide		CHMWYEVRTWMFCL-RCXJIHSJSA-N	489.539	InChI=1S/C28H28FN3O4/c29-23-8-4-5-9-24(23)31-28(35)32-25-15-14-22(36-26(25)18-33)16-27(34)30-17-19-10-12-21(13-11-19)20-6-2-1-3-7-20/h1-15,22,25-26,33H,16-18H2,(H,30,34)(H2,31,32,35)/t22-,25-,26+/m1/s1	C1=CC=C(C=C1)C2=CC=C(C=C2)CNC(=O)C[C@H]3C=C[C@H]([C@@H](O3)CO)NC(=O)NC4=CC=CC=C4F	C28H28FN3O4				lincs	LSM-30204;	;formula	C28H28FN3O4
chebi:93506				2-[(5-phenyl-1,3-benzoxazol-2-yl)amino]-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one		GCGNFYVCXLTUEU-UHFFFAOYSA-N	InChI=1S/C25H24N4O2/c30-20-10-6-9-18-22(20)25(13-4-5-14-25)29-23(26-18)28-24-27-19-15-17(11-12-21(19)31-24)16-7-2-1-3-8-16/h1-3,7-8,11-12,15H,4-6,9-10,13-14H2,(H2,26,27,28,29)	C1CCC2(C1)C3=C(CCCC3=O)NC(=N2)NC4=NC5=C(O4)C=CC(=C5)C6=CC=CC=C6	412.485	C25H24N4O2				lincs	LSM-3929;	;formula	C25H24N4O2
chebi:121134				N-[(2-methoxyphenyl)methyl]-6H-indolo[2,3-b]quinoxaline-2-carboxamide		COC1=CC=CC=C1CNC(=O)C2=CC3=C(C=C2)N=C4C(=N3)C5=CC=CC=C5N4	C23H18N4O2	InChI=1S/C23H18N4O2/c1-29-20-9-5-2-6-15(20)13-24-23(28)14-10-11-18-19(12-14)25-21-16-7-3-4-8-17(16)26-22(21)27-18/h2-12H,13H2,1H3,(H,24,28)(H,26,27)	382.415	SDNBEVPGQRBNEI-UHFFFAOYSA-N				lincs	LSM-32577;	;formula	C23H18N4O2
chebi:39913				5'-O-(dihydroxyphosphanyl)-2'-O-\{2-[2-(dimethylamino)ethoxy]ethyl\}-5-methyluridine		JWZCBFHCKRALNP-RGCMKSIDSA-N	5'-O-(dihydroxyphosphanyl)-2'-O-{2-[2-(dimethylamino)ethoxy]ethyl}-5-methyluridine	C16H28N3O9P	InChI=1S/C16H28N3O9P/c1-10-8-19(16(22)17-14(10)21)15-13(26-7-6-25-5-4-18(2)3)12(20)11(28-15)9-27-29(23)24/h8,11-13,15,20,23-24H,4-7,9H2,1-3H3,(H,17,21,22)/t11-,12-,13-,15-/m1/s1	437.38210	[H]OP(O[H])OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])c(c(=O)n([H])c2=O)C([H])([H])[H])[C@]([H])(OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])[C@]1([H])O[H]				pdbechem	3ME;	;formula	C16H28N3O9P
chebi:108151				3-chloro-4-[(2-fluorophenyl)methoxy]benzaldehyde oxime		279.695	InChI=1S/C14H11ClFNO2/c15-12-7-10(8-17-18)5-6-14(12)19-9-11-3-1-2-4-13(11)16/h1-8,18H,9H2	C14H11ClFNO2	XSTRSHVVFZMLFQ-UHFFFAOYSA-N	C1=CC=C(C(=C1)COC2=C(C=C(C=C2)C=NO)Cl)F		chebi:35618		lincs	LSM-19528;	;formula	C14H11ClFNO2
chebi:22500				aminobutanoyl-CoA				chebi:22954		
chebi:127170				LSM-38731		C23H29N3O2	JQIVQIXEWIJDCO-FUDKSRODSA-N	CCC(=O)NC[C@H]1[C@@H]([C@@H](N1CC2=CC=CC=N2)CO)C3=CC=C(C=C3)C=CC	InChI=1S/C23H29N3O2/c1-3-7-17-9-11-18(12-10-17)23-20(14-25-22(28)4-2)26(21(23)16-27)15-19-8-5-6-13-24-19/h3,5-13,20-21,23,27H,4,14-16H2,1-2H3,(H,25,28)/t20-,21-,23-/m0/s1	379.496				lincs	LSM-38731;	;formula	C23H29N3O2
chebi:113390				(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		WVGLRASGSLBUCZ-UXWDXCIHSA-N	InChI=1S/C29H39N5O4/c1-22-16-34(23(2)20-35)29(36)10-7-15-33-18-25(30-31-33)21-37-28(22)19-32(3)17-24-11-13-27(14-12-24)38-26-8-5-4-6-9-26/h4-6,8-9,11-14,18,22-23,28,35H,7,10,15-17,19-21H2,1-3H3/t22-,23-,28+/m0/s1	C29H39N5O4	521.652	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)N=N2)[C@@H](C)CO		chebi:35618		lincs	LSM-24800;	;formula	C29H39N5O4
chebi:94779				(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol		InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/t19-,23-,24-,25+,26+,27-/m1/s1	C27H44O2	OFHCOWSQAMBJIW-HBHUAMBYSA-N	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](C[C@@H](C3=C)O)O)C	400.638				lincs	LSM-5918;	;formula	C27H44O2
chebi:96881				(8S,9S)-9-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C23H35N5O4	445.556	InChI=1S/C23H35N5O4/c1-17-12-27(18(2)15-29)23(31)8-5-9-28-20(11-24-25-28)16-32-22(17)14-26(3)13-19-6-4-7-21(30)10-19/h4,6-7,10-11,17-18,22,29-30H,5,8-9,12-16H2,1-3H3/t17-,18+,22+/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC(=CC=C3)O)[C@H](C)CO	GQDZDOSXBZGUQJ-NJNPRVFISA-N		chebi:24995		lincs	LSM-8260;	;formula	C23H35N5O4
chebi:34903				Oranabol		C20H30O3	4-Hydroxy-17alpha-methyltestosterone	318.451	RXXBBHGCAXVBES-XMUHMHRVSA-N	C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	Oranabol	Oxymesterone	4,17beta-Dihydroxy-17alpha-methylandrost-4-en-3-one	InChI=1S/C20H30O3/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,22-23H,4-11H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1				cas	145-12-0;	;kegg	C14665;	;formula	C20H30O3
chebi:133832				fumonisin B4		InChI=1S/C34H59NO13/c1-5-6-14-22(3)32(48-31(42)20-25(34(45)46)18-29(39)40)27(47-30(41)19-24(33(43)44)17-28(37)38)16-21(2)13-11-9-7-8-10-12-15-26(36)23(4)35/h21-27,32,36H,5-20,35H2,1-4H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t21-,22+,23-,24+,25+,26-,27-,32+/m0/s1	C34H59NO13	CCCC[C@H]([C@H]([C@H](C[C@H](CCCCCCCC[C@@H]([C@H](C)N)O)C)OC(C[C@@H](CC(=O)O)C(=O)O)=O)OC(=O)C[C@@H](CC(O)=O)C(=O)O)C	WYYKRDVIBOEORL-JLCKPESSSA-N	689.832		chebi:38224		formula	C34H59NO13
chebi:104428				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C29H39N3O4/c1-20-17-32(15-14-22-8-6-5-7-9-22)21(2)19-36-26-13-12-24(30-28(33)23-10-11-23)16-25(26)29(34)31(3)18-27(20)35-4/h5-9,12-13,16,20-21,23,27H,10-11,14-15,17-19H2,1-4H3,(H,30,33)/t20-,21-,27-/m0/s1	PRTUIZBAVMDHAZ-IZVMNLJQSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4	C29H39N3O4	493.639		chebi:24995		lincs	LSM-15792;	;formula	C29H39N3O4
chebi:52373				N-(2-hydroxytetracosanoyl)phytosphingosine		ZFUXWVVVWGWGPQ-KGXKBISVSA-N	CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	cer3_24	C42H85NO5	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide	N-(2-hydroxytetracosanoyl)phytosphingosine	N-(2-hydroxytetracosanoyl)-4S-hydroxysphinganine	N-(2-hydroxytetracosanoyl)-phytoceramide	InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-41,44-47H,3-37H2,1-2H3,(H,43,48)/t38-,39+,40?,41-/m0/s1	ceramide-3 (phytosphingosine:N-C24:2OH)	Cer(t18:0/24:0(2-OH))	684.12800		chebi:31998		formula	C42H85NO5;	;lipid_maps_instance	LMSP02030002
chebi:33835				anthrone		194.22860	anthracen-9(10H)-one	O=C1c2ccccc2Cc2ccccc12	anthranone	anthrone	RJGDLRCDCYRQOQ-UHFFFAOYSA-N	InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2	9-oxoanthracene	C14H10O	carbothrone	9(10H)-anthracenone	Az-O	9,10-dihydro-9-oxoanthracene				wikipedia	Anthrone;	;beilstein	1910173;	;formula	C14H10O;	;gmelin	875472;	;cas	90-44-8;	;pmid	22494822	21452374	14500876	21659042	21462270	23212388	8234446;	;reaxys	1910173
chebi:108097				3,7,7-trimethyl-4-(4-methylphenyl)-4,4a,6,8-tetrahydro-[1,2]oxazolo[5,4-b]quinolin-5-one		RXFKKSWJCDSNAU-UHFFFAOYSA-N	C20H22N2O2	322.402	CC1=CC=C(C=C1)C2C3C(=NC4=C2C(=NO4)C)CC(CC3=O)(C)C	InChI=1S/C20H22N2O2/c1-11-5-7-13(8-6-11)17-16-12(2)22-24-19(16)21-14-9-20(3,4)10-15(23)18(14)17/h5-8,17-18H,9-10H2,1-4H3				lincs	LSM-19474;	;formula	C20H22N2O2
chebi:114482				N4-(2,5-dimethoxyphenyl)-N2-(3-methylbutyl)-5-nitropyrimidine-2,4,6-triamine		CC(C)CCNC1=NC(=C(C(=N1)NC2=C(C=CC(=C2)OC)OC)[N+](=O)[O-])N	376.411	InChI=1S/C17H24N6O4/c1-10(2)7-8-19-17-21-15(18)14(23(24)25)16(22-17)20-12-9-11(26-3)5-6-13(12)27-4/h5-6,9-10H,7-8H2,1-4H3,(H4,18,19,20,21,22)	HTXRVZKYSPGFDM-UHFFFAOYSA-N	C17H24N6O4		chebi:51681		lincs	LSM-25943;	;formula	C17H24N6O4
chebi:84762				beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-docosanoylsphingosine		LacCer(d18:1/22:0)	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\\C=C\\CCCCCCCCCCCCC	QYWVASPEUXEHSY-NNRNTGNWSA-N	InChI=1S/C52H99NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(57)53-40(41(56)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)39-63-51-49(62)47(60)50(43(38-55)65-51)66-52-48(61)46(59)45(58)42(37-54)64-52/h33,35,40-43,45-52,54-56,58-62H,3-32,34,36-39H2,1-2H3,(H,53,57)/b35-33+/t40-,41+,42+,43+,45-,46-,47+,48+,49+,50+,51+,52-/m0/s1	C52H99NO13	N-(docosanoyl)-1-b-lactosyl-sphing-4-enine	946.34140	N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosanamide		chebi:17950		hmdb	HMDB11594;	;formula	C52H99NO13;	;lipid_maps_instance	LMSP0501AB06
chebi:106148				1-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-phenylurea		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)C)O[C@@H]1CN(C)C(=O)NC3=CC=CC=C3)[C@H](C)CO	C27H35N3O5S	513.651	GKCJFKOMNRYVJH-BPYKYCOYSA-N	InChI=1S/C27H35N3O5S/c1-19(2)11-12-22-13-14-26-24(15-22)35-25(20(3)16-30(21(4)18-31)36(26,33)34)17-29(5)27(32)28-23-9-7-6-8-10-23/h6-10,13-15,19-21,25,31H,16-18H2,1-5H3,(H,28,32)/t20-,21+,25+/m0/s1				lincs	LSM-17509;	;formula	C27H35N3O5S
chebi:92626				1H-indole-4-carboxylic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		InChI=1S/C25H17N3O3S/c29-24(21-11-6-12-22-19(21)13-14-26-22)30-15-3-4-16-32-25-28-27-23(31-25)20-10-5-8-17-7-1-2-9-18(17)20/h1-2,5-14,26H,15-16H2	C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=C5C=CNC5=CC=C4	C25H17N3O3S	439.488	QAGFDTOVQKCZRK-UHFFFAOYSA-N		chebi:46867		lincs	LSM-2783;	;formula	C25H17N3O3S
chebi:63088				purine-6-caboxamide		InChI=1S/C6H5N5O/c7-5(12)3-4-6(10-1-8-3)11-2-9-4/h1-2H,(H2,7,12)(H,8,9,10,11)	DDSCCYSKFCZQMP-UHFFFAOYSA-N	purine-6-carboxamide	Purin-6-carbonsaeureamid	9H-purine-6-carboxamide	Purin-6-carboxamid	C6H5N5O	6-carboxamidopurine	NC(=O)c1ncnc2[nH]cnc12	163.13680		chebi:29347		reaxys	517129;	;formula	C6H5N5O;	;pmid	14253484
chebi:117255				2-[(2,6-dichlorophenyl)methyl]-6-phenyl-5-(1-piperidinyl)-3-pyridazinone		InChI=1S/C22H21Cl2N3O/c23-18-10-7-11-19(24)17(18)15-27-21(28)14-20(26-12-5-2-6-13-26)22(25-27)16-8-3-1-4-9-16/h1,3-4,7-11,14H,2,5-6,12-13,15H2	414.328	C22H21Cl2N3O	BWXJBWLAHJFDHA-UHFFFAOYSA-N	C1CCN(CC1)C2=CC(=O)N(N=C2C3=CC=CC=C3)CC4=C(C=CC=C4Cl)Cl				lincs	LSM-28704;	;formula	C22H21Cl2N3O
chebi:67827				austocystin D		412.38940	(3aR,12aR)-3a,4,6-trihydroxy-9-(3-hydroxy-3-methylbutyl)-3a,12a-dihydro-5H-furo[3',2':4,5]furo[3,2-b]xanthen-5-one	VXTQFTUOAJRUDO-IFMALSPDSA-N	C22H20O8	CC(C)(O)CCc1ccc(O)c2c1oc1cc3O[C@H]4OC=C[C@@]4(O)c3c(O)c1c2=O	InChI=1S/C22H20O8/c1-21(2,26)6-5-10-3-4-11(23)14-17(24)15-12(29-19(10)14)9-13-16(18(15)25)22(27)7-8-28-20(22)30-13/h3-4,7-9,20,23,25-27H,5-6H2,1-2H3/t20-,22-/m1/s1		chebi:3992		cas	55256-53-6;	;reaxys	5176992;	;formula	C22H20O8;	;pmid	23356844	21348461
chebi:95540				2-cyclopropyl-N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)OC)O[C@H]1CN(C)C(=O)CC4CC4)[C@@H](C)CO	DPWYORMJDFEMPA-GOHWNWGWSA-N	InChI=1S/C29H35N3O5/c1-19-16-32(20(2)18-33)29(35)25-13-23(8-5-21-9-11-24(36-4)12-10-21)15-30-28(25)37-26(19)17-31(3)27(34)14-22-6-7-22/h9-13,15,19-20,22,26,33H,6-7,14,16-18H2,1-4H3/t19-,20+,26+/m1/s1	505.606	C29H35N3O5		chebi:51683		lincs	LSM-6919;	;formula	C29H35N3O5
chebi:111565				1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=CC=C4)[C@@H](C)CO	516.632	C30H36N4O4	HYMZOYYGWSDRHJ-RXYILKCJSA-N	InChI=1S/C30H36N4O4/c1-21-17-34(22(2)20-35)29(36)26-16-25(32-30(37)31-24-12-8-5-9-13-24)14-15-27(26)38-28(21)19-33(3)18-23-10-6-4-7-11-23/h4-16,21-22,28,35H,17-20H2,1-3H3,(H2,31,32,37)/t21-,22-,28+/m0/s1				lincs	LSM-22979;	;formula	C30H36N4O4
chebi:86880				lignin cw compound-33		504.19954722399996	InChI=1S/C26H32O10/c1-15(34-17(3)28)19-8-11-22(24(12-19)32-7)36-25(14-33-16(2)27)26(35-18(4)29)20-9-10-21(30-5)23(13-20)31-6/h8-13,15,25-26H,14H2,1-7H3	C26H32O10	CC(C=1C=CC(=C(C1)OC)OC(COC(C)=O)C(C=2C=CC(=C(C2)OC)OC)OC(C)=O)OC(C)=O	WFTOIRORPUJMIN-UHFFFAOYSA-N		chebi:33308		formula	C26H32O10
chebi:108929				3-amino-8-methyl-N-[4-(4-morpholinyl)phenyl]-2-thieno[2,3-b]quinolinecarboxamide		418.513	InChI=1S/C23H22N4O2S/c1-14-3-2-4-15-13-18-19(24)21(30-23(18)26-20(14)15)22(28)25-16-5-7-17(8-6-16)27-9-11-29-12-10-27/h2-8,13H,9-12,24H2,1H3,(H,25,28)	FCAYVRJFEQPSKT-UHFFFAOYSA-N	CC1=CC=CC2=CC3=C(N=C12)SC(=C3N)C(=O)NC4=CC=C(C=C4)N5CCOCC5	C23H22N4O2S				lincs	LSM-20327;	;formula	C23H22N4O2S
chebi:47905				coniferyl acetate		222.23716	XLZFUNZRKIQHOL-ONEGZZNKSA-N	COc1cc(\\C=C\\COC(C)=O)ccc1O	C12H14O4	(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl acetate	coniferyl acetate	InChI=1S/C12H14O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,8,14H,7H2,1-2H3/b4-3+	coniferyl-9-O-acetate		chebi:47622	chebi:64292		formula	C12H14O4;	;beilstein	5433401;	;patent	DE3211773;	;pmid	19222805	16782809	18208524	17912370	18987218	17241449;	;metacyc	CPD-9875;	;reaxys	5433401
chebi:38114				(R,S,S)-nicotianamine		(2R)-1-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid	N[C@@H](CCN[C@@H](CCN1CC[C@@H]1C(O)=O)C(O)=O)C(O)=O	InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9+/m0/s1	303.31160	KRGPXXHMOXVMMM-XHNCKOQMSA-N	C12H21N3O6		chebi:25520		beilstein	6281405;	;formula	C12H21N3O6
chebi:66523				stevastelin B3		C34H61N3O9	655.86280	CCCCCCCCCCCCC[C@@H](O)[C@H](C)[C@H]1OC(=O)[C@H](COC(C)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C)[C@@H](C)O	InChI=1S/C34H61N3O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-27(40)22(4)30-23(5)31(41)36-28(21(2)3)32(42)37-29(24(6)38)33(43)35-26(34(44)46-30)20-45-25(7)39/h21-24,26-30,38,40H,8-20H2,1-7H3,(H,35,43)(H,36,41)(H,37,42)/t22-,23+,24+,26-,27+,28-,29-,30+/m0/s1	NVCZDYLTENUTNV-RFYOCORYSA-N	[(3S,6S,9S,12R,13R)-6-(1-hydroxyethyl)-13-[(2S,3R)-3-hydroxyhexadecan-2-yl]-12-methyl-2,5,8,11-tetraoxo-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotridecan-3-yl]methyl acetate		chebi:35213		pmid	8002401	8698640	16277304;	;formula	C34H61N3O9;	;reaxys	9979425
chebi:130676				1-[(1R)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-2-(dimethylamino)ethanone		C28H34F2N4O3	GQQZXCYXCIWXIH-DEOSSOPVSA-N	512.592	InChI=1S/C28H34F2N4O3/c1-32(2)15-25(36)33-10-8-28(9-11-33)17-34(14-18-12-19(29)4-7-22(18)30)24(16-35)27-26(28)21-6-5-20(37-3)13-23(21)31-27/h4-7,12-13,24,31,35H,8-11,14-17H2,1-3H3/t24-/m0/s1	CN(C)CC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=C(C=CC(=C5)F)F				lincs	LSM-42225;	;formula	C28H34F2N4O3
chebi:61943				alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-)		alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc-diphosphodolichol	C72H122N2O47P2(C5H8)n	1897.78880	D-Man-alpha-(1->2)-D-Man-alpha-(1->2)-D-Man-alpha-(1->3)-[D-Man-alpha-(1->3)-D-Man-alpha-(1->6)]-D-Man-beta-(1->4)-D-GlcNAc-beta-(1->4)-D-GlcNAc-diphosphodolichol	alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyl dolichyl diphosphate		chebi:57570		pmid	19451548	15987956	19929855	15044395;	;formula	C72H122N2O47P2(C5H8)n
chebi:71630				octyl alpha-D-glucopyranoside		C14H28O6	HEGSGKPQLMEBJL-RGDJUOJXSA-N	Oct alpha-Glc	octyl alpha-D-glucoside	octyl alpha-D-glucopyranoside	InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1	octyl glucoside	1-O-octyl alpha-D-glucopyranoside	octyl alpha-D-glucose	Glcp-alpha-octyl	292.36850	CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O		chebi:22390		cas	29781-80-4;	;metacyc	CPD0-1048;	;reaxys	4232620;	;formula	C14H28O6;	;pmid	3427584
chebi:106013				4-[3-[oxo(1-pyrrolidinyl)methyl]-2H-isoxazol-5-ylidene]-1-cyclohexa-2,5-dienone		NHYXKHBYXYDSCK-UHFFFAOYSA-N	InChI=1S/C14H14N2O3/c17-11-5-3-10(4-6-11)13-9-12(15-19-13)14(18)16-7-1-2-8-16/h3-6,9,15H,1-2,7-8H2	258.273	C1CCN(C1)C(=O)C2=CC(=C3C=CC(=O)C=C3)ON2	C14H14N2O3				lincs	LSM-17374;	;formula	C14H14N2O3
chebi:70964				8-hydroxy-dAMP		C10H14N5O7P	InChI=1S/C10H14N5O7P/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H2,11,12,13)(H2,18,19,20)/t4-,5+,6+/m0/s1	347.22120	8-hydroxy-2'-deoxyadenosine monophosphate	2'-deoxy-8-hydroxyadenosine 5'-(dihydrogen phosphate)	8-hydroxy-2'-deoxyadenosine 5'-monophosphate	8-HO-dAMP	QFGWDFAYOAGQDH-KVQBGUIXSA-N	Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c(O)nc12		chebi:36993		reaxys	6162061;	;formula	C10H14N5O7P;	;pmid	22556419
chebi:57602				(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate(3-)		(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate	352.11460	C7H8N5O8P2	Nc1nc(O)c2N=C(CNc2n1)COP([O-])(=O)OP([O-])([O-])=O	FCQGJGLSOWZZON-UHFFFAOYSA-K	(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate trianion	InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/p-3				pmid	10426953;	;formula	C7H8N5O8P2;	;metacyc	DIHYDROPTERIN-CH2OH-PP
chebi:48400				3-(3,4-dihydroxyphenyl)propanoic acid		3,4-dihydroxyhydrocinnamic acid	hydrocaffeic acid	dihydrocaffeic acid	C9H10O4	OC(=O)CCc1ccc(O)c(O)c1	3-(3,4-dihydroxyphenyl)propanoic acid	3,4-dihydroxyphenylpropionic acid	3,4-Dihydroxyphenylpropionic acid	3-(3,4-dihydroxyphenyl)propionic acid	3,4-dihydroxybenzenepropanoic acid	Dihydrocaffeic acid	182.17330	InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)	DZAUWHJDUNRCTF-UHFFFAOYSA-N		chebi:25384		beilstein	2213449;	;kegg	C10447;	;hmdb	HMDB00423;	;gmelin	482169;	;formula	C9H10O4;	;cas	1078-61-1;	;reaxys	2213449;	;knapsack	C00002735;	;pmid	22490054	23904092	15607645
chebi:47973				pyrimidine 2',3'-dideoxyribonucleoside monophosphate		pyrimidine 2',3'-dideoxyribonucleoside monophosphates		chebi:26438		
chebi:7545				nevadensin		5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one	Pedunculin	5,7-hydroxy-4',6,8-trimethoxyflavone	KRFBMPVGAYGGJE-UHFFFAOYSA-N	C18H16O7	344.31540	InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3	COc1ccc(cc1)-c1cc(=O)c2c(O)c(OC)c(O)c(OC)c2o1		chebi:27124		kegg	C10111;	;formula	C18H16O7;	;lipid_maps_instance	LMPK12111442;	;cas	10176-66-6;	;pmid	23747095	23894034	25218219	21775221;	;knapsack	C00001075;	;reaxys	1355696
chebi:104097				2-(7-chloro-2-methyl-4-thiazolo[5,4-b]indolyl)-N,N-diethylethanamine		321.870	WCIBEZJZJGVGON-UHFFFAOYSA-N	InChI=1S/C16H20ClN3S/c1-4-19(5-2)8-9-20-14-7-6-12(17)10-13(14)15-16(20)21-11(3)18-15/h6-7,10H,4-5,8-9H2,1-3H3	C16H20ClN3S	CCN(CC)CCN1C2=C(C=C(C=C2)Cl)C3=C1SC(=N3)C				lincs	LSM-15455;	;formula	C16H20ClN3S
chebi:52229				(3S)-all-trans-3-hydroxyretinal		(2E,4E,6E,8E)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal	[H]C(=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@H](O)CC1(C)C	(+)-(S)-all-trans-3-hydroxyretinal	QPRQNCDEPWLQRO-IRVDFSNZSA-N	(3S)-all-trans-3-hydroxyretinal	C20H28O2	InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m0/s1	300.43510				formula	C20H28O2
chebi:27527		chebi:6732	chebi:25181		melibiitol		PYZZIILDSAJNLZ-QZNPSGCDSA-N	6-O-alpha-D-Galactosyl-D-glucitol	InChI=1S/C12H24O11/c13-1-4(14)7(16)8(17)5(15)2-22-3-6-9(18)10(19)11(20)12(21)23-6/h4-21H,1-3H2/t4-,5+,6-,7-,8-,9+,10+,11-,12+/m1/s1	6-O-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-alpha-D-galactopyranose	6-O-(1-deoxy-D-glucitol-1-yl)-alpha-D-galactopyranose	6-O-(D-gluco-2,3,4,5,6-pentahydroxyhexyl)-alpha-D-galactopyranose	Melibiitol	C12H24O11	344.31236	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O		chebi:17522		kegg	C05399;	;formula	C12H24O11
chebi:79191				L-Cys(IAN) zwitterion		XNBDZHNCVGUXMR-NUHJPDEHSA-N	C13H13N3O2S	275.32600	[NH3+][C@@H](CSC(C#N)c1c[nH]c2ccccc12)C([O-])=O	(2R)-2-azaniumyl-3-{[cyano(1H-indol-3-yl)methyl]sulfanyl}propanoate	L-Cys-indole-3-acetonitrile	InChI=1S/C13H13N3O2S/c14-5-12(19-7-10(15)13(17)18)9-6-16-11-4-2-1-3-8(9)11/h1-4,6,10,12,16H,7,15H2,(H,17,18)/t10-,12?/m0/s1		chebi:59869		metacyc	CPD-12636;	;formula	C13H13N3O2S
chebi:101060				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2,5-difluorophenyl)methyl]acetamide		InChI=1S/C22H24F2N2O6S/c1-33(29,30)26-14-3-5-19-16(7-14)17-8-15(31-20(11-27)22(17)32-19)9-21(28)25-10-12-6-13(23)2-4-18(12)24/h2-7,15,17,20,22,26-27H,8-11H2,1H3,(H,25,28)/t15-,17-,20+,22+/m1/s1	C22H24F2N2O6S	IELDZLYSVNRCSJ-KHNCNGADSA-N	CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)NCC4=C(C=CC(=C4)F)F	482.499		chebi:35358		lincs	LSM-12433;	;formula	C22H24F2N2O6S
chebi:73590				Leu-Trp		LW	L-W	C17H23N3O3	leucyltryptophan	317.38280	BQVUABVGYYSDCJ-ZFWWWQNUSA-N	L-leucyl-L-tryptophan	InChI=1S/C17H23N3O3/c1-10(2)7-13(18)16(21)20-15(17(22)23)8-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,19H,7-8,18H2,1-2H3,(H,20,21)(H,22,23)/t13-,15-/m0/s1	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	L-Leu-L-Trp		chebi:46761		hmdb	HMDB28940;	;reaxys	94548;	;formula	C17H23N3O3
chebi:106842				1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		622.720	C32H45F3N4O5	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F	QSYAMXVABCSWEP-VCTIXIOLSA-N	InChI=1S/C32H45F3N4O5/c1-21-18-39(22(2)20-40)30(41)27-17-26(37(4)5)14-15-28(27)44-23(3)9-7-8-16-43-29(21)19-38(6)31(42)36-25-12-10-24(11-13-25)32(33,34)35/h10-15,17,21-23,29,40H,7-9,16,18-20H2,1-6H3,(H,36,42)/t21-,22-,23-,29-/m0/s1		chebi:24995		lincs	LSM-18197;	;formula	C32H45F3N4O5
chebi:63637				vemurafenib		C23H18ClF2N3O3S	489.924	InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)	C(CC)S(NC1=CC=C(C(=C1F)C(C=2C3=C(N=CC(=C3)C=4C=CC(=CC4)Cl)NC2)=O)F)(=O)=O	Zelboraf	vemurafenib	vemurafenibum	N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide	GPXBXXGIAQBQNI-UHFFFAOYSA-N		chebi:35358	chebi:76224	chebi:38582		wikipedia	Vemurafenib;	;pdbechem	032;	;kegg	D09996;	;formula	C23H18ClF2N3O3S;	;cas	918504-65-1;	;patent	WO2010114928;	;reaxys	12833468;	;lincs	LSM-1068;	;pmid	22083257	21609436	22180495	22037033	22028422	21639808
chebi:131088				1-[(3aR,4R,9bR)-8-[2-(4-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone		InChI=1S/C23H23FN2O3/c1-29-14-22(28)26-11-10-18-21(13-27)25-20-9-6-16(12-19(20)23(18)26)3-2-15-4-7-17(24)8-5-15/h4-9,12,18,21,23,25,27H,10-11,13-14H2,1H3/t18-,21+,23-/m1/s1	COCC(=O)N1CC[C@H]2[C@@H]1C3=C(C=CC(=C3)C#CC4=CC=C(C=C4)F)N[C@H]2CO	BXHWESSKUTYEBR-RZFNWQHOSA-N	C23H23FN2O3	394.440				lincs	LSM-42636;	;formula	C23H23FN2O3
chebi:32956				epoxytwinol A		(1S,2S,4S,5R,7R,10S,11S,14R,16R,17S,20R,21R)-4,17-dihydroxy-20,21-dimethyl-6,15,19,22-tetraoxaheptacyclo[9.7.2.2(2,10).0(3,9).0(5,7).0(12,18).0(14,16)]docosa-3(9),12(18)-diene-8,13-dione	C20H20O8	InChI=1S/C20H20O8/c1-3-5-6-4(2)26-16(10-8(6)12(22)18-20(28-18)14(10)24)15(25-3)9-7(5)11(21)17-19(27-17)13(9)23/h3-6,13-20,23-24H,1-2H3/t3-,4-,5+,6+,13+,14+,15+,16+,17+,18+,19-,20-/m1/s1	ISNQEMOAOOBDGE-ZMUZJQFCSA-N	388.36800	C[C@H]1O[C@@H]2[C@H]3O[C@H](C)[C@@H]([C@H]1C1=C2[C@H](O)[C@H]2O[C@H]2C1=O)C1=C3[C@H](O)[C@H]2O[C@H]2C1=O				formula	C20H20O8
chebi:71610				cyclo(L-phenylalanyl-L-phenylalanyl)		cyclo(L-Phe-L-Phe)	Cyclo(phenylalanyl-phenylalanyl)	(3S,6Z)-3,6-dibenzylpiperazine-2,5-dione	C18H18N2O2	294.34770	O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1	cFF	InChI=1S/C18H18N2O2/c21-17-15(11-13-7-3-1-4-8-13)19-18(22)16(20-17)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,22)(H,20,21)/t15-,16-/m0/s1	JUAPMRSLDANLAS-HOTGVXAUSA-N		chebi:65061		cas	2862-51-3;	;reaxys	90194;	;formula	C18H18N2O2;	;pmid	19430487
chebi:126292				[(3aR,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-oxanyl)methanone		CQFOTEJANFUFPP-ZTCOLXNVSA-N	424.509	InChI=1S/C25H29FN2O3/c1-27-22-6-5-18(17-3-2-4-19(26)13-17)14-21(22)24-20(23(27)15-29)7-10-28(24)25(30)16-8-11-31-12-9-16/h2-6,13-14,16,20,23-24,29H,7-12,15H2,1H3/t20-,23+,24-/m0/s1	CN1[C@@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC(=CC=C4)F)C(=O)C5CCOCC5)CO	C25H29FN2O3				lincs	LSM-37858;	;formula	C25H29FN2O3
chebi:4327				Dasytrichone		InChI=1S/C18H16O4/c1-10-15(20)14-12(19)9-13(11-7-5-4-6-8-11)22-17(14)18(2,3)16(10)21/h4-9,20H,1-3H3	296.318	VOEVEGYLKQKGLZ-UHFFFAOYSA-N	CC1=C(O)c2c(oc(cc2=O)-c2ccccc2)C(C)(C)C1=O	C18H16O4	Dasytrichone				cas	151655-69-5;	;kegg	C10035;	;knapsack	C00001035;	;formula	C18H16O4
chebi:114284				N-[4-[2-(2-oxolanylmethylamino)-6H-1,3,4-thiadiazin-5-yl]phenyl]acetamide		C16H20N4O2S	CC(=O)NC1=CC=C(C=C1)C2=NN=C(SC2)NCC3CCCO3	InChI=1S/C16H20N4O2S/c1-11(21)18-13-6-4-12(5-7-13)15-10-23-16(20-19-15)17-9-14-3-2-8-22-14/h4-7,14H,2-3,8-10H2,1H3,(H,17,20)(H,18,21)	332.422	RXUFKHRJDTWTLV-UHFFFAOYSA-N		chebi:13248	chebi:22160		lincs	LSM-25744;	;formula	C16H20N4O2S
chebi:86578				trans-coniferyl alcohol diacetate		InChI=1S/C14H16O5/c1-10(15)18-8-4-5-12-6-7-13(19-11(2)16)14(9-12)17-3/h4-7,9H,8H2,1-3H3/b5-4+	264.27380	COc1cc(\\C=C\\COC(C)=O)ccc1OC(C)=O	C14H16O5	KCODNVFFXXYJPA-SNAWJCMRSA-N	(2E)-3-[4-(acetyloxy)-3-methoxyphenyl]prop-2-en-1-yl acetate	acetylated coniferyl alcohol		chebi:47622	chebi:25235		reaxys	2058808;	;formula	C14H16O5
chebi:122774				4-methoxy-N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-12-9-20(13-22(23)26(31)29(4)15-24(17)33-6)27-25(30)19-7-10-21(32-5)11-8-19/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18-,24+/m0/s1	C26H35N3O5	NCKJLHVNZDVZFX-LLJLJFOGSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C	469.574		chebi:24995		lincs	LSM-34217;	;formula	C26H35N3O5
chebi:98720				2-cyclopropyl-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]acetamide		InChI=1S/C15H21F3N2O4/c16-15(17,18)8-19-13(22)6-10-3-4-11(12(7-21)24-10)20-14(23)5-9-1-2-9/h3-4,9-12,21H,1-2,5-8H2,(H,19,22)(H,20,23)/t10-,11+,12-/m0/s1	C1CC1CC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC(F)(F)F	350.334	C15H21F3N2O4	QQIOQVYYWJVUEN-TUAOUCFPSA-N				lincs	LSM-10099;	;formula	C15H21F3N2O4
chebi:120454				2-(4-chlorophenoxy)-4-(dimethylamino)-3-pyridinecarbonitrile		C14H12ClN3O	CN(C)C1=C(C(=NC=C1)OC2=CC=C(C=C2)Cl)C#N	DIKNWBKZSAJDIQ-UHFFFAOYSA-N	InChI=1S/C14H12ClN3O/c1-18(2)13-7-8-17-14(12(13)9-16)19-11-5-3-10(15)4-6-11/h3-8H,1-2H3	273.718		chebi:35618		lincs	LSM-31897;	;formula	C14H12ClN3O
chebi:60589				alpha-D-Kdo-5P-O(CH2)3S(CH2)2NH(polyacrylamide) macromolecule		alpha-D-Kdo-5P-O(CH2)3C(CH2)2NHPA	alpha-D-Kdo-5P-O(CH2)3S(CH2)2NH(polyacrylamide)	575.54400	C20H36N2O13PS	alpha-D-Kdo-5P-PA		chebi:63436	chebi:33575		pmid	9044290;	;formula	C20H36N2O13PS
chebi:91484				3-(3-ethyl-1-methyl-3-azepanyl)phenol		InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3	CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O	233.350	JLICHNCFTLFZJN-UHFFFAOYSA-N	C15H23NO				lincs	LSM-1252;	;formula	C15H23NO
chebi:74494				pyrimidine 5'-deoxyribonucleoside		pyrimidine 5'-deoxyribonucleosides		chebi:68472		metacyc	Pyrimidine-5-Deoxyribonucleosides;	;formula	
chebi:95861				1-[[(2S,3S)-8-(2-cyclopropylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		442.552	MNKHAAOLWRLKCW-CSODHUTKSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CC3)O[C@@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	InChI=1S/C24H34N4O4/c1-15(2)26-24(31)27(5)13-21-16(3)12-28(17(4)14-29)23(30)20-10-19(9-8-18-6-7-18)11-25-22(20)32-21/h10-11,15-18,21,29H,6-7,12-14H2,1-5H3,(H,26,31)/t16-,17+,21+/m0/s1	C24H34N4O4		chebi:35618		lincs	LSM-7240;	;formula	C24H34N4O4
chebi:84769				3-aminopropyl beta-D-galactopyranosiduronic acid		C9H17NO7	GDHKPCYWNVPHIH-SDBNBOCMSA-N	NCCCO[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O	3-aminopropyl beta-D-galactopyranosiduronic acid	InChI=1S/C9H17NO7/c10-2-1-3-16-9-6(13)4(11)5(12)7(17-9)8(14)15/h4-7,9,11-13H,1-3,10H2,(H,14,15)/t4-,5+,6+,7-,9+/m0/s1	251.23380				pmid	22846255;	;formula	C9H17NO7
chebi:53346				poly[2-(dimethylamino)ethyl methacrylate] macromolecule		poly[2-(dimethylamino)ethylmethacrylate]	poly(2-(dimethylamino)ethyl methacrylate)	(C8H15NO2)n	PDMAEMA	poly(1-{[2-(dimethylamino)ethoxy]carbonyl}-1-methylethylene)	poly(2-(dimethylamino)ethylmethacrylate)	poly[2-(dimethylamino)ethyl methacrylate]				beilstein	10523097	10646703;	;formula	(C8H15NO2)n
chebi:58209				4-(3-methylbut-2-enyl)-L-tryptophan zwitterion		MZSPRSJAOSKAAT-ZDUSSCGKSA-N	272.34220	InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/t13-/m0/s1	C16H20N2O2	(2S)-2-azaniumyl-3-[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]propanoate	CC(C)=CCc1cccc2[nH]cc(C[C@H]([NH3+])C([O-])=O)c12	4-(3-methylbut-2-enyl)-L-tryptophan				formula	C16H20N2O2
chebi:126286				(6R,7R,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-phenyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=CC=C5	VRBTUMPNFWEVOL-ZWEKWIFMSA-N	C28H31N3O3	InChI=1S/C28H31N3O3/c32-19-25-27(22-15-13-21(14-16-22)12-11-20-7-3-1-4-8-20)24-17-30(18-26(33)31(24)25)28(34)29-23-9-5-2-6-10-23/h2,5-6,9-10,13-16,20,24-25,27,32H,1,3-4,7-8,17-19H2,(H,29,34)/t24-,25+,27+/m0/s1	457.565				lincs	LSM-37852;	;formula	C28H31N3O3
chebi:94350				LSM-5008		YBCNXCRZPWQOBR-RNAXYUFPSA-N	CCCC[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C	360.468	C21H30NO4	InChI=1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1/t15?,16-,17-,18+,19+,20+,22?/m1/s1		chebi:61355		lincs	LSM-5008;	;formula	C21H30NO4
chebi:111744				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		InChI=1S/C30H39N3O7/c1-19-14-33(20(2)17-34)30(36)23-5-4-6-24(31-29(35)22-9-11-37-12-10-22)28(23)40-27(19)16-32(3)15-21-7-8-25-26(13-21)39-18-38-25/h4-8,13,19-20,22,27,34H,9-12,14-18H2,1-3H3,(H,31,35)/t19-,20-,27-/m1/s1	C30H39N3O7	553.648	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@H](C)CO	NQBSYXGUJZNUSC-SEXOINJZSA-N				lincs	LSM-23158;	;formula	C30H39N3O7
chebi:81465				Strigolactone ABC-rings		InChI=1S/C14H18O3/c1-14(2)5-3-4-8-6-9-10(7-15)13(16)17-12(9)11(8)14/h7,9,12,15H,3-6H2,1-2H3/b10-7+/t9-,12+/m1/s1	234.29090	CC1(C)CCCC2=C1[C@H]1OC(=O)\\C([C@H]1C2)=C\\O	C14H18O3	UTOQMVIHBGIRGU-DTHKZTQTSA-N		chebi:37581		kegg	C18036;	;formula	C14H18O3
chebi:38598				chlorfenvinfos		FSAVDKDHPDSCTO-UHFFFAOYSA-N	beta-2-chloro-1-(2',4'-dichlorophenyl) vinyl diethylphosphate	2-chloro-1-(2,4-dichlorophenyl)vinyl diethyl phosphate	C12H14Cl3O4P	359.56902	diethyl 1-(2,4-dichlorophenyl)-2-chlorovinyl phosphate	2,4-dichloro-alpha-(chloromethylene)benzyl diethyl phosphate	InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3	phosphoric acid, 2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl ester	CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl	2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate	chlorfenvinphos		chebi:23697		beilstein	2338385;	;cas	470-90-6;	;kegg	D07722	C18654;	;formula	C12H14Cl3O4P
chebi:113981				N-[[(4R,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide		InChI=1S/C22H29BrN2O6S2/c1-15-5-8-19(9-6-15)32(27,28)24(4)13-21-16(2)12-25(17(3)14-26)33(29,30)22-10-7-18(23)11-20(22)31-21/h5-11,16-17,21,26H,12-14H2,1-4H3/t16-,17+,21+/m1/s1	MKFDRGBJPDLEFY-WWMYMODYSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO	C22H29BrN2O6S2	561.512		chebi:35358		lincs	LSM-25413;	;formula	C22H29BrN2O6S2
chebi:108723				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-(2-thiazolyl)benzamide		C26H30N4O4S	494.608	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@H]1CNC)[C@H](C)CO	FXDXYRRSNQUVQL-JKSBSHDWSA-N	InChI=1S/C26H30N4O4S/c1-16-14-30(17(2)15-31)26(33)20-5-4-6-21(23(20)34-22(16)13-27-3)29-24(32)18-7-9-19(10-8-18)25-28-11-12-35-25/h4-12,16-17,22,27,31H,13-15H2,1-3H3,(H,29,32)/t16-,17+,22-/m0/s1		chebi:22702		lincs	LSM-20122;	;formula	C26H30N4O4S
chebi:110487				N-[(1S,3R,4aR,9aS)-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		468.518	InChI=1S/C26H29FN2O5/c27-21-4-2-1-3-16(21)13-28-24(31)12-18-11-20-19-10-17(29-25(32)9-15-5-6-15)7-8-22(19)34-26(20)23(14-30)33-18/h1-4,7-8,10,15,18,20,23,26,30H,5-6,9,11-14H2,(H,28,31)(H,29,32)/t18-,20-,23+,26+/m1/s1	RQLOITHXBXVBKT-ZCXMQSQVSA-N	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5=CC=CC=C5F	C26H29FN2O5				lincs	LSM-21934;	;formula	C26H29FN2O5
chebi:82446				trans-1,4-Dichlorobutene		C4H6Cl2	trans-1,4-Dichloro-2-butene	InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1+	ClC\\C=C\\CCl	124.99600	FQDIANVAWVHZIR-OWOJBTEDSA-N				cas	110-57-6;	;kegg	C19398;	;formula	C4H6Cl2
chebi:122895				N-[(1S,3R,4aS,9aR)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC5=CC(=CC=C5)F	C27H26FN3O5	InChI=1S/C27H26FN3O5/c28-18-5-1-3-16(9-18)13-30-25(33)12-20-11-22-21-10-19(31-27(34)17-4-2-8-29-14-17)6-7-23(21)36-26(22)24(15-32)35-20/h1-10,14,20,22,24,26,32H,11-13,15H2,(H,30,33)(H,31,34)/t20-,22+,24+,26-/m1/s1	491.512	OGUMJARTEHRGNP-GRTAZNFBSA-N				lincs	LSM-34338;	;formula	C27H26FN3O5
chebi:62655				alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer		alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide	(Gal)3 (Glc)1 (GlcNAc)1 (LFuc)1 (Cer)1	1324.39020	C57H99N2O32R	alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer	N-[(2S,3R,4E)-1-{[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]alkanamide	Type II B antigen	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphing-4-enine	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramide	alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer	alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-Cer	alpha-Gal-(1->3)-[alpha-Fuc-(1->2)]-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-Cer	alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-Cer	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O		chebi:24121	chebi:36642		kegg	G00052;	;pmid	1373469;	;formula	C57H99N2O32R
chebi:106149				N-[[(4R,5S)-8-[2-(2-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		594.653	InChI=1S/C31H31FN2O7S/c1-20-16-34(21(2)18-35)42(37,38)30-13-9-22(8-10-23-6-4-5-7-25(23)32)14-28(30)41-29(20)17-33(3)31(36)24-11-12-26-27(15-24)40-19-39-26/h4-7,9,11-15,20-21,29,35H,16-19H2,1-3H3/t20-,21+,29-/m1/s1	JDSMWWFCTGPOGF-HNMNOHOESA-N	C31H31FN2O7S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@@H](C)CO				lincs	LSM-17510;	;formula	C31H31FN2O7S
chebi:116889				3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-2-methyl-1-benzopyran-4-one		C18H16O6	InChI=1S/C18H16O6/c1-9-16(10-4-5-13(22-2)14(6-10)23-3)18(21)17-12(20)7-11(19)8-15(17)24-9/h4-8,19-20H,1-3H3	CC1=C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=CC(=C(C=C3)OC)OC	328.317	OKMZAQXBYWZWCL-UHFFFAOYSA-N		chebi:38756		lincs	LSM-28340;	;formula	C18H16O6
chebi:114596				1,5,6-trimethyl-2,2,4-trioxo-N-phenyl-3-thieno[2,3-c]thiazinecarboxamide		C16H16N2O4S2	InChI=1S/C16H16N2O4S2/c1-9-10(2)23-16-12(9)13(19)14(24(21,22)18(16)3)15(20)17-11-7-5-4-6-8-11/h4-8,14H,1-3H3,(H,17,20)	364.442	QUMIRJUBNASFDK-UHFFFAOYSA-N	CC1=C(SC2=C1C(=O)C(S(=O)(=O)N2C)C(=O)NC3=CC=CC=C3)C				lincs	LSM-26058;	;formula	C16H16N2O4S2
chebi:80666				Norbelladine		C15H17NO3	Oc1ccc(CCNCc2ccc(O)c(O)c2)cc1	259.30040	InChI=1S/C15H17NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9,16-19H,7-8,10H2	YJYUDTAJVLORNV-UHFFFAOYSA-N				kegg	C16701;	;formula	C15H17NO3
chebi:94300				4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1-xanthenecarboxylic acid methyl ester		InChI=1S/C16H12O7/c1-22-16(21)8-2-3-9(18)15-12(8)14(20)13-10(19)4-7(6-17)5-11(13)23-15/h2-5,17-19H,6H2,1H3	BFKWUALLEWQMII-UHFFFAOYSA-N	COC(=O)C1=C2C(=C(C=C1)O)OC3=C(C2=O)C(=CC(=C3)CO)O	C16H12O7	316.263		chebi:51149		lincs	LSM-4932;	;formula	C16H12O7
chebi:63555				lauramidopropyl betaine		InChI=1S/C17H36N4O3/c1-2-3-4-5-6-7-8-9-10-12-16(22)20-13-11-14-21(18,19)15-17(23)24/h2-15,18-19H2,1H3,(H-,20,22,23,24)	C17H36N4O3	AWLNSWJVBZROPZ-UHFFFAOYSA-N	{2-[3-(dodecanoylamino)propyl]triazan-2-ium-2-yl}acetate	344.49270	CCCCCCCCCCCC(=O)NCCC[N+](N)(N)CC([O-])=O	dodecanamidopropyl betaine				patent	CN101816625	US7578857	WO2010074717;	;formula	C17H36N4O3
chebi:74678				5-aminomethyl-2-thiouridine 5'-monophosphate		C10H16N3O8PS	NCc1cn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O	5-(aminomethyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one	369.28800	ZSPPRYMGXXVXGZ-JXOAFFINSA-N	InChI=1S/C10H16N3O8PS/c11-1-4-2-13(10(23)12-8(4)16)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,1,3,11H2,(H,12,16,23)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1		chebi:39457		formula	C10H16N3O8PS
chebi:115484				1-(4-tert-butylphenoxy)-3-(1H-1,2,4-triazol-5-ylthio)-2-propanol		InChI=1S/C15H21N3O2S/c1-15(2,3)11-4-6-13(7-5-11)20-8-12(19)9-21-14-16-10-17-18-14/h4-7,10,12,19H,8-9H2,1-3H3,(H,16,17,18)	C15H21N3O2S	GELABSIHEHAUTB-UHFFFAOYSA-N	CC(C)(C)C1=CC=C(C=C1)OCC(CSC2=NC=NN2)O	307.413				lincs	LSM-26941;	;formula	C15H21N3O2S
chebi:89735				PC(16:1(9Z)/20:3(5Z,8Z,11Z))		Phosphatidylcholine(16:1n7/20:3n9)	1-Palmitoleoyl-2-meadoyl-sn-glycero-3-phosphocholine	GPCho(36:4)	782.083	GPCho(16:1w7/20:3w9)	PC(16:1/20:3)	PC(36:4)	C44H80NO8P	PC(16:1w7/20:3w9)	Lecithin	PC(16:1n7/20:3n9)	PC aa C36:4	SKHRULFMZYNDLW-IRKGUOCTSA-N	Phosphatidylcholine(16:1/20:3)	Phosphatidylcholine(16:1w7/20:3w9)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(16:1/20:3)	(2-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h17,19-21,23,25,29,31,42H,6-16,18,22,24,26-28,30,32-41H2,1-5H3/b19-17-,21-20-,25-23-,31-29-/t42-/m1/s1	GPCho(16:1n7/20:3n9)	Phosphatidylcholine(36:4)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08013;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H80NO8P;	;pmid	24023812
chebi:8211				Pimelea factor P2		Pimelea factor P2	IAPHKDDUYAWCMB-FSMYGLCCSA-N	C37H50O9	Daphnopsis factor R1	InChI=1S/C37H50O9/c1-20(2)33-18-22(4)37-26-29(33)44-35(45-33,46-37)17-13-8-6-7-10-14-21(3)25-23(5)28(42-31(39)24-15-11-9-12-16-24)36(41,27(25)37)32(40)34(19-38)30(26)43-34/h9,11-12,15-16,21-23,25-30,32,38,40-41H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22-,23+,25+,26-,27-,28+,29-,30+,32-,33-,34+,35?,36-,37-/m1/s1	C[C@@H]1[C@H](OC(=O)c2ccccc2)[C@]2(O)[C@H]3[C@H]1[C@H](C)CCCCCCCC14O[C@@H]5[C@H]([C@@H]6O[C@]6(CO)[C@H]2O)[C@]3(O1)[C@H](C)C[C@@]5(O4)C(C)=C	638.789				cas	66107-37-7;	;kegg	C09161;	;knapsack	C00003469;	;formula	C37H50O9
chebi:9041				Saucernetin		JLJAVUZBHSLLJL-HCIHMXRSSA-N	Saucernetin	InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21+,22+/m0/s1	COc1ccc(cc1OC)[C@@H]1O[C@H]([C@@H](C)[C@@H]1C)c1ccc(OC)c(OC)c1	372.456	C22H28O5				cas	83377-13-3;	;kegg	C10879;	;knapsack	C00002623;	;formula	C22H28O5
chebi:103700				(2R)-2-[(4S,5R)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C24H38N2O4S/c1-5-13-25(4)16-23-18(2)15-26(19(3)17-27)31(28,29)24-12-11-21(14-22(24)30-23)20-9-7-6-8-10-20/h9,11-12,14,18-19,23,27H,5-8,10,13,15-17H2,1-4H3/t18-,19+,23-/m0/s1	CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CCCCC3)[C@H](C)CO)C	450.637	C24H38N2O4S	GQEOHDGNFBZEER-YYDVJCTNSA-N		chebi:35618		lincs	LSM-15044;	;formula	C24H38N2O4S
chebi:89687				DG(20:4(5Z,8Z,11Z,14Z)/18:0/0:0)		Diacylglycerol	Diglyceride	DAG(20:4/18:0)	645.009	C([C@@](COC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])O	DG(20:4/18:0)	DG(20:4n6/18:0)	Diacylglycerol(20:4n6/18:0)	Diacylglycerol(20:4/18:0)	Diacylglycerol(20:4w6/18:0)	DG(38:4)	SSLUIKJWXSAHQW-JEKYZICCSA-N	DAG(20:4n6/18:0)	1-Arachidonoyl-2-stearoyl-sn-glycerol	C41H72O5	InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,27,29,39,42H,3-10,12,14-16,18,20-21,24-26,28,30-38H2,1-2H3/b13-11-,19-17-,23-22-,29-27-/t39-/m0/s1	DAG(20:4w6/18:0)	Diacylglycerol(38:4)	(2S)-3-hydroxy-2-(octadecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	DG(20:4w6/18:0)	DAG(38:4)		chebi:18035		hmdb	HMDB07506;	;pmid	20671299;	;formula	C41H72O5
chebi:51010				trans-3-ethenylcyclohexa-3,5-diene-1,2-diol		C8H10O2	rel-(1R,2R)-3-ethenylcyclohexa-3,5-diene-1,2-diol		chebi:51007		formula	C8H10O2
chebi:83829				1-[2-(allyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole		Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1	PZBPKYOVPCNPJY-UHFFFAOYSA-N	InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2	297.18000	1-[2-(allyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole	C14H14Cl2N2O		chebi:23697	chebi:25698		lincs	LSM-4333;	;formula	C14H14Cl2N2O
chebi:97010				2-fluoro-N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3F)N=N2)[C@H](C)CO	InChI=1S/C22H32FN5O5S/c1-16-11-28(17(2)14-29)22(30)9-6-10-27-12-18(24-25-27)15-33-20(16)13-26(3)34(31,32)21-8-5-4-7-19(21)23/h4-5,7-8,12,16-17,20,29H,6,9-11,13-15H2,1-3H3/t16-,17-,20+/m1/s1	JYOVEVCXPRGJRX-HLIPFELVSA-N	C22H32FN5O5S	497.585		chebi:24995		lincs	LSM-8389;	;formula	C22H32FN5O5S
chebi:8654				pyrantel		C11H14N2S	InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3/b6-5+	CN1CCCN=C1\\C=C\\c1cccs1	pyrantel	YSAUAVHXTIETRK-AATRIKPKSA-N	pyrantelum	206.30700	pirantel	1-methyl-2-[(E)-2-(2-thienyl)vinyl]-1,4,5,6-tetrahydropyrimidine		chebi:78715		wikipedia	Pyrantel;	;kegg	D08451	C07409;	;formula	C11H14N2S;	;cas	15686-83-6;	;patent	BE658987	US3502661;	;pmid	20307935	5124439	7402460	552733	2619378	21689886;	;reaxys	518505
chebi:33117				bromine(.)		bromine	monobromine	bromine(.)	[Br]	InChI=1S/Br	WKBOTKDWSSQWDR-UHFFFAOYSA-N	Br	79.90400	Br(.)	bromine atom		chebi:36896		cas	10097-32-2;	;formula	Br
chebi:72827				1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		PG(18:0/0:0)	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO	InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30)/p-1/t22-,23+/m0/s1	1-stearoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)	(2S)-2,3-dihydroxypropyl (2R)-2-hydroxy-3-(stearoyloxy)propyl phosphate	C24H48O9P	(2S)-2,3-dihydroxypropyl (2R)-2-hydroxy-3-(octadecanoyloxy)propyl phosphate	1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	511.60630	HFJVKBVEKQHVTO-XZOQPEGZSA-M		chebi:64840		formula	C24H48O9P
chebi:84330				N(3)-fumaroyl-(S)-2,3-diaminopropanoate		(2E)-4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxobut-2-enoate	C7H9N2O5	[NH3+][C@@H](CNC(=O)\\C=C\\C([O-])=O)C([O-])=O	InChI=1S/C7H10N2O5/c8-4(7(13)14)3-9-5(10)1-2-6(11)12/h1-2,4H,3,8H2,(H,9,10)(H,11,12)(H,13,14)/p-1/b2-1+/t4-/m0/s1	201.15730	(2E)-4-{[(2S)-2-azaniumyl-2-carboxylatoethyl]amino}-4-oxobut-2-enoate	N(3)-fumaroyl-(S)-2,3-diaminopropanoate	FYPSRFSOOLJBNE-QPHDTYRISA-M		chebi:33558		pmid	19807062;	;formula	C7H9N2O5
chebi:116403				4-(4-chlorophenyl)-1-(2-methoxyethyl)-4H-pyridine-3,5-dicarboxylic acid dimethyl ester		365.809	C18H20ClNO5	COCCN1C=C(C(C(=C1)C(=O)OC)C2=CC=C(C=C2)Cl)C(=O)OC	YIXFNDKDMFPVQV-UHFFFAOYSA-N	InChI=1S/C18H20ClNO5/c1-23-9-8-20-10-14(17(21)24-2)16(15(11-20)18(22)25-3)12-4-6-13(19)7-5-12/h4-7,10-11,16H,8-9H2,1-3H3				lincs	LSM-27857;	;formula	C18H20ClNO5
chebi:85149				luteolin 7-O-beta-D-glucoside-4'-(Z-2-methyl-2-butenoate)		C\\C=C(\\C)C(=O)Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1	4-[7-(beta-D-glucopyranosyloxy)-5-hydroxy-4-oxo-4H-chromen-2-yl]-2-hydroxyphenyl (2Z)-2-methylbut-2-enoate	VEORDRJFZGGQLP-YQROEJBVSA-N	5,3'-dihydroxy-4'-O-angeloxyflavone-7-O-beta-D-glucopyranoside	C26H26O12	530.47740	InChI=1S/C26H26O12/c1-3-11(2)25(34)37-17-5-4-12(6-14(17)28)18-9-16(30)21-15(29)7-13(8-19(21)36-18)35-26-24(33)23(32)22(31)20(10-27)38-26/h3-9,20,22-24,26-29,31-33H,10H2,1-2H3/b11-3-/t20-,22-,23+,24-,26-/m1/s1		chebi:51702	chebi:22798		knapsack	C00013668;	;reaxys	9241697;	;formula	C26H26O12
chebi:108904				(2S,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		349.468	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@@H]1CNC)[C@H](C)CO	InChI=1S/C19H31N3O3/c1-13-11-22(14(2)12-23)19(24)9-15-8-16(21(4)5)6-7-17(15)25-18(13)10-20-3/h6-8,13-14,18,20,23H,9-12H2,1-5H3/t13-,14+,18+/m0/s1	C19H31N3O3	WYKJOBISBUCKND-PMUMKWKESA-N		chebi:23665		lincs	LSM-20303;	;formula	C19H31N3O3
chebi:24546				hexadecen-1-ol		hexadecen-1-ols		chebi:77396	chebi:50582		formula	
chebi:69818				prostratin		InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1	12-deoxyphorbol-13-acetate	390.47000	C22H30O6	[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(C)=O)[C@@]2([H])C1(C)C	BOJKFRKNLSCGHY-HXGSDTCMSA-N		chebi:37532		cas	60857-08-1;	;pmid	21534540;	;formula	C22H30O6
chebi:82157				Chloromethiuron		IBZZDPVVVSNQOY-UHFFFAOYSA-N	C10H13ClN2S	CN(C)C(=S)Nc1ccc(Cl)cc1C	InChI=1S/C10H13ClN2S/c1-7-6-8(11)4-5-9(7)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)	228.74200				cas	28217-97-2;	;kegg	C19026;	;formula	C10H13ClN2S
chebi:116295				4,5-dichloro-3-isothiazolecarboxylic acid [1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl] ester		C13H12Cl2N2O3S2	BYVGVYCVFJGXSL-UHFFFAOYSA-N	CCC(C(=O)NCC1=CC=CS1)OC(=O)C2=NSC(=C2Cl)Cl	379.285	InChI=1S/C13H12Cl2N2O3S2/c1-2-8(12(18)16-6-7-4-3-5-21-7)20-13(19)10-9(14)11(15)22-17-10/h3-5,8H,2,6H2,1H3,(H,16,18)		chebi:33859		lincs	LSM-27750;	;formula	C13H12Cl2N2O3S2
chebi:67327				didemnimide B		3-(6-Bromo-1H-indol-3-yl)-4-(1H-imidazol-5-yl)-1H-pyrrole-2,5-dione	C15H9BrN4O2	Brc1ccc2c(c[nH]c2c1)C1=C(C(=O)NC1=O)c1c[nH]cn1	JAEXYIAXFPZAAX-UHFFFAOYSA-N	357.16200	InChI=1S/C15H9BrN4O2/c16-7-1-2-8-9(4-18-10(8)3-7)12-13(11-5-17-6-19-11)15(22)20-14(12)21/h1-6,18H,(H,17,19)(H,20,21,22)				chemspider	353259;	;pmid	21348447;	;formula	C15H9BrN4O2
chebi:131928				N-hydroxy-2-methylpropanamine		NDCGVLJXFQKXOF-UHFFFAOYSA-N	N-hydroxyisobutylamine	N-(2-methylpropyl)-hydroxylamine	N-(isobutyl)hydroxylamine	N-(2-methylpropanyl)hydroxylamine	N-isobutylhydroxylamine	N-hydroxy-2-methylpropan-1-amine	CC(CNO)C	89.136	isobutylhydroxylamine	InChI=1S/C4H11NO/c1-4(2)3-5-6/h4-6H,3H2,1-2H3	C4H11NO				reaxys	2343556;	;pmid	8990292	9287340	9056232	12688722	18451033;	;formula	C4H11NO;	;metacyc	CPD-14697
chebi:98566				2-[(1R,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-piperidin-1-ylethyl)acetamide		HWEAQBDEOFZYHR-VARILPKDSA-N	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCCN4CCCCC4	C23H35N3O4	417.543	InChI=1S/C23H35N3O4/c1-25(2)16-6-7-20-18(12-16)19-13-17(29-21(15-27)23(19)30-20)14-22(28)24-8-11-26-9-4-3-5-10-26/h6-7,12,17,19,21,23,27H,3-5,8-11,13-15H2,1-2H3,(H,24,28)/t17-,19-,21+,23+/m0/s1				lincs	LSM-9945;	;formula	C23H35N3O4
chebi:101893				2-[(2R,4aR,12aS)-8-[(2-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide		C30H32FN3O7S	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC(=CC=C5)OC	InChI=1S/C30H32FN3O7S/c1-34-25-12-11-22(16-29(35)32-17-19-6-5-7-21(14-19)39-2)41-27(25)18-40-26-13-10-20(15-23(26)30(34)36)33-42(37,38)28-9-4-3-8-24(28)31/h3-10,13-15,22,25,27,33H,11-12,16-18H2,1-2H3,(H,32,35)/t22-,25-,27-/m1/s1	597.657	MRUYUJCJGOFQDV-AVPJRLCVSA-N		chebi:35358		lincs	LSM-13254;	;formula	C30H32FN3O7S
chebi:70623				lippiolidolic acid		GLULXLZRZYHBBI-IYUQAJJVSA-N	C30H46O4	[H][C@]1(CC[C@]2(C)[C@]([H])(CC[C@]3([H])[C@@]4([H])[C@@H](OC(=O)C[C@]4(C)CC[C@@]23C)C(C)=C)[C@@]1(C)CCC(O)=O)C(C)=C	InChI=1S/C30H46O4/c1-18(2)20-11-14-30(8)22(28(20,6)13-12-23(31)32)10-9-21-25-26(19(3)4)34-24(33)17-27(25,5)15-16-29(21,30)7/h20-22,25-26H,1,3,9-17H2,2,4-8H3,(H,31,32)/t20-,21+,22+,25-,26-,27-,28-,29+,30+/m0/s1	470.68380	3,4:19,21-di-secolupa-4(23),20(29)-diene-21,19-lacton-3-oic acid		chebi:49193		pmid	20942442;	;formula	C30H46O4
chebi:60080				O-phosphoviomycin(1+)		[H][C@@]1(C[C@H](O)NC(=[NH2+])N1)[C@]1([H])NC(=O)\\C(NC(=O)[C@H](CO)NC(=O)[C@H](COP([O-])([O-])=O)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H]([NH3+])CCC[NH3+])=C\\NC(N)=O	[(2S,5S,8Z,11S,15S)-8-[(carbamoylamino)methylidene]-15-{[(3S)-3,6-diammoniohexanoyl]amino}-11-[(4R,6S)-6-hydroxy-2-iminiohexahydropyrimidin-4-yl]-5-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-2-yl]methyl phosphate	766.67790	O-phosphoviomycin	C25H45N13O13P	KFNFRHMHJQINPB-GHXCTMGLSA-O	InChI=1S/C25H44N13O13P/c26-3-1-2-10(27)4-16(40)32-12-6-30-23(46)18(11-5-17(41)37-24(28)36-11)38-20(43)13(7-31-25(29)47)33-21(44)14(8-39)34-22(45)15(35-19(12)42)9-51-52(48,49)50/h7,10-12,14-15,17-18,39,41H,1-6,8-9,26-27H2,(H,30,46)(H,32,40)(H,33,44)(H,34,45)(H,35,42)(H,38,43)(H3,28,36,37)(H3,29,31,47)(H2,48,49,50)/p+1/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1				formula	C25H45N13O13P
chebi:358732		chebi:34685		dibenzo-18-crown-6		C20H24O6	360.40096	InChI=1S/C20H24O6/c1-2-6-18-17(5-1)23-13-9-21-11-15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18/h1-8H,9-16H2	YSSSPARMOAYJTE-UHFFFAOYSA-N	2,3:11,12-dibenzo-1,4,7,10,13,16-hexaoxacyclooctadecane	C1COc2ccccc2OCCOCCOc2ccccc2OCCO1	Dibenzo-18-crown-6	dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecane	dibenzo-18-crown-6-ether	6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine		chebi:37408		cas	14187-32-7;	;lincs	LSM-15178;	;kegg	C14289;	;gmelin	32482;	;formula	360.40096	C20H24O6;	;beilstein	1162153;	;pmid	17300184	6220152
chebi:99709				N-[(5S,6S,9R)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C25H40N4O5	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)CN(C)C)C)OC)C	REUNTGUOEHKOBZ-NJNPRVFISA-N	InChI=1S/C25H40N4O5/c1-8-9-23(30)26-19-10-11-20-21(12-19)34-16-18(3)29(24(31)15-27(4)5)13-17(2)22(33-7)14-28(6)25(20)32/h10-12,17-18,22H,8-9,13-16H2,1-7H3,(H,26,30)/t17-,18+,22+/m0/s1	476.610		chebi:24995		lincs	LSM-11088;	;formula	C25H40N4O5
chebi:6611				MC-207,110		446.546	N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)Nc1ccc2ccccc2c1	C25H30N6O2	MC-207,110	InChI=1S/C25H30N6O2/c26-21(15-17-7-2-1-3-8-17)23(32)31-22(11-6-14-29-25(27)28)24(33)30-20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15,26H2,(H,30,33)(H,31,32)(H4,27,28,29)/t21-,22-/m0/s1	ZNHUFUZDUQRKBB-VXKWHMMOSA-N		chebi:16670		pdbechem	MC2;	;kegg	C11602;	;formula	C25H30N6O2
chebi:119614				N-[[(4R,5R)-8-(2-cyclopropylethynyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylmethanesulfonamide		C21H30N2O6S2	InChI=1S/C21H30N2O6S2/c1-15-12-23(16(2)14-24)31(27,28)21-10-9-18(8-7-17-5-6-17)11-19(21)29-20(15)13-22(3)30(4,25)26/h9-11,15-17,20,24H,5-6,12-14H2,1-4H3/t15-,16+,20+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3CC3)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	470.606	MCOJFHYNZBKTQP-GUXCAODWSA-N		chebi:35618		lincs	LSM-31060;	;formula	C21H30N2O6S2
chebi:52950				(2S,3R)-3-farnesyl-2,3-dihydro-2,N(alpha)-cyclo-L-tryptophan		408.57620	3'-farnesyl-2',N2-cyclotryptophan	C26H36N2O2	[H][C@@]12N[C@@H](C[C@]1(C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1ccccc1N2)C(O)=O	CDIMKTSDCHCEQN-HIXCIXFFSA-N	InChI=1S/C26H36N2O2/c1-18(2)9-7-10-19(3)11-8-12-20(4)15-16-26-17-23(24(29)30)28-25(26)27-22-14-6-5-13-21(22)26/h5-6,9,11,13-15,23,25,27-28H,7-8,10,12,16-17H2,1-4H3,(H,29,30)/b19-11+,20-15+/t23-,25+,26+/m0/s1	3'-farnesyl-2',3'-dihydro-2',N2-cyclo-L-tryptophan	(2S,3aR,8aS)-3a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-2-carboxylic acid		chebi:25384		beilstein	11370019;	;resid	AA0500;	;formula	C26H36N2O2
chebi:125038				(1S,5R)-3-methylsulfonyl-7-(4-phenylphenyl)-3,6-diazabicyclo[3.1.1]heptane		CS(=O)(=O)N1C[C@@H]2C([C@H](C1)N2)C3=CC=C(C=C3)C4=CC=CC=C4	InChI=1S/C18H20N2O2S/c1-23(21,22)20-11-16-18(17(12-20)19-16)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,16-19H,11-12H2,1H3/t16-,17+,18?	C18H20N2O2S	PJULWIACZWVPPT-JWTNVVGKSA-N	328.430				lincs	LSM-36500;	;formula	C18H20N2O2S
chebi:114623				N-(5-chloro-2-pyridinyl)-2-(3,5-dimethyl-4-nitro-1-pyrazolyl)acetamide		309.709	InChI=1S/C12H12ClN5O3/c1-7-12(18(20)21)8(2)17(16-7)6-11(19)15-10-4-3-9(13)5-14-10/h3-5H,6H2,1-2H3,(H,14,15,19)	WVYVUDBLFBLFJK-UHFFFAOYSA-N	CC1=C(C(=NN1CC(=O)NC2=NC=C(C=C2)Cl)C)[N+](=O)[O-]	C12H12ClN5O3				lincs	LSM-26085;	;formula	C12H12ClN5O3
chebi:31171				Aclarubicin hydrochloride		C42H53NO15.HCl	Aclarubicin hydrochloride				cas	75443-99-1;	;kegg	D01911;	;formula	C42H53NO15.HCl
chebi:71424				beta-D-Glcp3(1-carboxyEt)NAc-(1->4)-beta-D-GlcpNAc		C19H32N2O13	2-acetamido-4-O-[2-acetamido-3-O-(1-carboxyethyl)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-beta-D-glucopyranose	SJKBAJLKHOPUHW-NHFRPMDVSA-N	InChI=1S/C19H32N2O13/c1-6(17(28)29)31-16-12(21-8(3)25)19(33-9(4-22)13(16)26)34-15-10(5-23)32-18(30)11(14(15)27)20-7(2)24/h6,9-16,18-19,22-23,26-27,30H,4-5H2,1-3H3,(H,20,24)(H,21,25)(H,28,29)/t6?,9-,10-,11-,12-,13-,14-,15-,16-,18-,19+/m1/s1	N-acetyl-3-O-(1-carboxyethyl)-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	HOOC(CH3)CH-3-O-GlcNAcbeta1-4GlcNAcbeta	CC(O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H]1NC(C)=O)C(O)=O	496.46300	2-acetamido-3-O-(1-carboxyethyl)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose				pmid	19443021;	;formula	C19H32N2O13
chebi:52387				hexanitroplatinate(2-)		CVAWSEMLGMRYCA-UHFFFAOYSA-N	[O-][N+](=O)[Pt--]([N+]([O-])=O)([N+]([O-])=O)([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O	N6O12Pt	471.11700	hexanitrito-kappa(6)N-platinate(2-)	[Pt(NO2)](2-)	InChI=1S/6NO2.Pt/c6*2-1-3;/q;;;;;;-2				formula	N6O12Pt
chebi:77221				(17Z)-hexacosenoate		C26H49O2	InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h9-10H,2-8,11-25H2,1H3,(H,27,28)/p-1/b10-9-	C26:1(omega-9)(1-)	393.66660	CCCCCCCC\\C=C/CCCCCCCCCCCCCCCC([O-])=O	RQIDQEBURXNDKG-KTKRTIGZSA-M	(17Z)-hexacosenoate	(17Z)-hexacos-17-enoate		chebi:2580	chebi:78055	chebi:58950		formula	C26H49O2
chebi:102133				LSM-13492		JSYMGQYFJZOBEJ-WZOHSFFVSA-N	C27H34N4O5S	InChI=1S/C27H34N4O5S/c1-19-13-31(20(2)16-32)27(33)24-12-8-7-11-23(24)22-10-6-5-9-21(22)17-36-25(19)14-30(4)37(34,35)26-15-29(3)18-28-26/h5-12,15,18-20,25,32H,13-14,16-17H2,1-4H3/t19-,20+,25+/m0/s1	526.650	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CN(C=N4)C)[C@H](C)CO				lincs	LSM-13492;	;formula	C27H34N4O5S
chebi:64113				GR 127935(1+)		498.59610	C29H32N5O3	GR127935 cation	GR127935(1+)	GR 127935 cation	4-[2-methoxy-5-({[2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]carbonyl}amino)phenyl]-1-methylpiperazin-1-ium	YDBCEBYHYKAFRX-UHFFFAOYSA-O	InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)/p+1	COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CC[NH+](C)CC1				formula	C29H32N5O3
chebi:129494				(3R)-4-(3-bromophenyl)-3-(2-hydroxyethyl)-2-[oxo-(propan-2-ylamino)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxylic acid ethyl ester		InChI=1S/C22H26BrN3O4/c1-4-30-21(28)17-11-15-12-26(22(29)24-13(2)3)18(8-9-27)19(15)20(25-17)14-6-5-7-16(23)10-14/h5-7,10-11,13,18,27H,4,8-9,12H2,1-3H3,(H,24,29)/t18-/m1/s1	476.364	C22H26BrN3O4	CCOC(=O)C1=NC(=C2[C@H](N(CC2=C1)C(=O)NC(C)C)CCO)C3=CC(=CC=C3)Br	RISBSKFIYPXXNI-GOSISDBHSA-N				lincs	LSM-41045;	;formula	C22H26BrN3O4
chebi:127612				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[oxo(2-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide		C21H29N3O5	PBSPTXLCKNYIOO-KCITZHQASA-N	InChI=1S/C21H29N3O5/c25-15-11-24(21(27)17-6-1-2-9-22-17)18-8-7-16(29-19(18)13-28-12-15)10-20(26)23-14-4-3-5-14/h1-2,6,9,14-16,18-19,25H,3-5,7-8,10-13H2,(H,23,26)/t15-,16+,18+,19-/m1/s1	403.473	C1CC(C1)NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)C4=CC=CC=N4)O		chebi:26420	chebi:33859		lincs	LSM-39169;	;formula	C21H29N3O5
chebi:103844				1-(4-chlorophenyl)-2-(3-methyl-1-imidazol-3-iumyl)ethanone		C12H12ClN2O	235.690	C[N+]1=CN(C=C1)CC(=O)C2=CC=C(C=C2)Cl	InChI=1S/C12H12ClN2O/c1-14-6-7-15(9-14)8-12(16)10-2-4-11(13)5-3-10/h2-7,9H,8H2,1H3/q+1	VAPRSYGEPKZLNA-UHFFFAOYSA-N		chebi:76224		lincs	LSM-15194;	;formula	C12H12ClN2O
chebi:17606		chebi:14461	chebi:5947		diiodine		II	diiodine	253.80894	InChI=1S/I2/c1-2	molecular iodine	Jod	PNDPGZBMCMUPRI-UHFFFAOYSA-N	Iodine	I2		chebi:36891		beilstein	3587194;	;kegg	C01382	D00108;	;formula	I2;	;gmelin	1160;	;cas	7553-56-2;	;pmid	15206581	24504625	19672279	20045605
chebi:89026				DG(20:0/14:0/0:0)		Diacylglycerol	Diglyceride	Diacylglycerol(34:0)	C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O	DAG(20:0/14:0)	InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-21-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3/t35-/m0/s1	Diacylglycerol(20:0/14:0)	1-Arachidonyl-2-myristoyl-sn-glycerol	DAG(34:0)	C37H72O5	YDLMMTKGYJYOBB-DHUJRADRSA-N	DG(20:0/14:0)	596.966	(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl icosanoate	DG(34:0)		chebi:18035		hmdb	HMDB07356;	;pmid	20671299;	;formula	C37H72O5
chebi:48596				triphenylsulfonium		triphenylsulfonium(1+)	InChI=1S/C18H15S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H/q+1	WLOQLWBIJZDHET-UHFFFAOYSA-N	263.37770	c1ccc(cc1)[S+](c1ccccc1)c1ccccc1	C18H15S	triphenylsulfonium				beilstein	1881698;	;gmelin	262627;	;formula	C18H15S
chebi:57855				protochlorophyllide(1-)		CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6C(CCC([O-])=O)=C(C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2	611.95000	QBPCOMNNISRCTC-KKNVGXODSA-K	protochlorophyllide anion	InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-3/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1	{3-[(21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3,4-didehydrophorbin-3-yl-kappa(2)N(23),N(25)]propanoato(3-)}magnesate(1-)	C35H31MgN4O5		chebi:35757		formula	C35H31MgN4O5
chebi:31551		chebi:83322		eprazinone hydrochloride		Eprazinone dihydrochloride	2-(4-(beta-Ethoxyphenethyl)-1-piperazinylmethyl)propiophenone dihydrochloride	Eprazinone HCl	C24H34Cl2N2O2	BPMQVOKMMQFZGV-UHFFFAOYSA-N	Eftapan	3-[4-(2-ethoxy-2-phenylethyl)piperazin-1-yl]-2-methyl-1-phenylpropan-1-one dihydrochloride	1-(2-Benzoylpropyl)-2-(2-ethoxy-2-phenylethyl)piperazine dihydrochloride	453.44500	Cl.Cl.CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1	Resplen	1-(2-ethoxy-2-phenylethyl)-4-(2-methyl-3-oxo-3-phenylpropyl)piperazinediium dichloride	1-(2-Phenyl-2-ethoxy)ethyl-4-(2-benzyloxy)propylpiperazine dihydrochloride	InChI=1S/C24H32N2O2.2ClH/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22;;/h4-13,20,23H,3,14-19H2,1-2H3;2*1H				wikipedia	Eprazinone;	;kegg	D01106;	;formula	C24H34Cl2N2O2;	;patent	CN1602869;	;cas	10402-53-6;	;drugbank	DB08990;	;pmid	6997154	1237604	19059327	1237603	1237598	16409921;	;reaxys	4625548
chebi:52578				alkylacylglycerophosphoethanolamine		alkylacylglycerophosphoethanolamines	O-alkyl-O-acylglycerophosphoethanolamines	O-alkyl-O-acylglycerophosphoethanolamine		chebi:36314		formula	
chebi:80898				Isotetrandrine		C38H42N2O6	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3	COc1ccc2CC3N(C)CCc4cc(OC)c(OC)c(Oc5cc6C(Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34	622.74990	WVTKBKWTSCPRNU-UHFFFAOYSA-N				cas	477-57-6;	;kegg	C17060;	;formula	C38H42N2O6
chebi:127617				(1S,5R)-6-[(4-fluorophenyl)methyl]-7-(4-phenylphenyl)-3,6-diazabicyclo[3.1.1]heptane		InChI=1S/C24H23FN2/c25-21-12-6-17(7-13-21)16-27-22-14-26-15-23(27)24(22)20-10-8-19(9-11-20)18-4-2-1-3-5-18/h1-13,22-24,26H,14-16H2/t22-,23+,24?	C1[C@@H]2C([C@@H](N2CC3=CC=C(C=C3)F)CN1)C4=CC=C(C=C4)C5=CC=CC=C5	C24H23FN2	LOASXRAPWWMBQD-VSGJHWFKSA-N	358.452				lincs	LSM-39174;	;formula	C24H23FN2
chebi:91373				1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]-3-pyridinecarboxamide		GCWCGSPBENFEPE-VWLOTQADSA-N	C28H22F2N4O4	C1=CC=C(C=C1)[C@H](COC2=CC3=C(C=C2)NC(=O)N3)NC(=O)C4=CC=CN(C4=O)CC5=CC(=C(C=C5)F)F	516.497	InChI=1S/C28H22F2N4O4/c29-21-10-8-17(13-22(21)30)15-34-12-4-7-20(27(34)36)26(35)31-25(18-5-2-1-3-6-18)16-38-19-9-11-23-24(14-19)33-28(37)32-23/h1-14,25H,15-16H2,(H,31,35)(H2,32,33,37)/t25-/m0/s1				lincs	LSM-1081;	;formula	C28H22F2N4O4
chebi:125854				LSM-37421		JQIVQIXEWIJDCO-MQSCRBSSSA-N	C23H29N3O2	CCC(=O)NC[C@@H]1[C@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=C(C=C3)C=CC	InChI=1S/C23H29N3O2/c1-3-7-17-9-11-18(12-10-17)23-20(14-25-22(28)4-2)26(21(23)16-27)15-19-8-5-6-13-24-19/h3,5-13,20-21,23,27H,4,14-16H2,1-2H3,(H,25,28)/t20-,21-,23-/m1/s1	379.496				lincs	LSM-37421;	;formula	C23H29N3O2
chebi:60501				6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-oxo tautomer)(1-)		BOYBRVGGKOJNFE-BBVRLYRLSA-M	327.27010	InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20H,2-3H2,1H3,(H2,14,15,21,22,23)/p-1/t5-,6+,8-/m0/s1	C12H15N4O7	Cc1nc2c(nc(=O)[n-]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1O	6-methyl-7-oxo-8-(1-D-ribityl)lumazine				formula	C12H15N4O7
chebi:122297				2-[(2S,5S,6S)-5-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(4-methoxyphenyl)methyl]acetamide		C24H29N3O7	BXPDQGCNKCQIEP-CNNODRBYSA-N	COC1=CC=C(C=C1)CNC(=O)C[C@@H]2CC[C@@H]([C@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4	InChI=1S/C24H29N3O7/c1-31-17-5-2-15(3-6-17)12-25-23(29)11-18-7-8-19(22(13-28)34-18)27-24(30)26-16-4-9-20-21(10-16)33-14-32-20/h2-6,9-10,18-19,22,28H,7-8,11-14H2,1H3,(H,25,29)(H2,26,27,30)/t18-,19-,22+/m0/s1	471.504				lincs	LSM-33740;	;formula	C24H29N3O7
chebi:39567		chebi:10616	chebi:39557		12-hydroxylauric acid		OCCCCCCCCCCCC(O)=O	12-hydroxydodecanoic acid	omega-OH lauric acid	omega-OH dodecanoic acid	omega-hydroxy lauric acid	C12H24O3	omega-hydroxydodecanoic acid	ZDHCZVWCTKTBRY-UHFFFAOYSA-N	12-Hydroxydodecanoic acid	omega-Hydroxydodecanoic acid	12-hydroxy lauric acid	12-HYDROXYDODECANOIC ACID	2-hydroxy-dodecanoic acid	216.31720	InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)		chebi:59554	chebi:10615		beilstein	1238370;	;pdbechem	12H;	;kegg	C08317;	;hmdb	HMDB02059;	;formula	216.31720	C12H24O3;	;lipid_maps_instance	LMFA01050039;	;cas	505-95-3;	;drugbank	DB03704;	;reaxys	1238370;	;knapsack	C00001219;	;pmid	7872779	113393	16719385	2155662
chebi:97043				3-cyclopentyl-1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		InChI=1S/C22H38N6O4/c1-16-11-28(17(2)14-29)21(30)9-6-10-27-12-19(24-25-27)15-32-20(16)13-26(3)22(31)23-18-7-4-5-8-18/h12,16-18,20,29H,4-11,13-15H2,1-3H3,(H,23,31)/t16-,17-,20-/m1/s1	C22H38N6O4	NHKODMKPZBXGEI-MBOZVWFJSA-N	450.576	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3CCCC3)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-8422;	;formula	C22H38N6O4
chebi:109904				N-[[(4R,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@@H](C)CO	QKGFYTRNDUTRSH-UFPGJGBJSA-N	C29H37N3O6S	InChI=1S/C29H37N3O6S/c1-21-18-32(22(2)20-33)39(36,37)27-7-6-23(8-13-29(35)11-4-5-12-29)16-25(27)38-26(21)19-31(3)28(34)17-24-9-14-30-15-10-24/h6-7,9-10,14-16,21-22,26,33,35H,4-5,11-12,17-20H2,1-3H3/t21-,22+,26+/m1/s1	555.688		chebi:35618		lincs	LSM-21331;	;formula	C29H37N3O6S
chebi:74820				Ser-Pro		L-seryl-L-proline	serylproline	InChI=1S/C8H14N2O4/c9-5(4-11)7(12)10-3-1-2-6(10)8(13)14/h5-6,11H,1-4,9H2,(H,13,14)/t5-,6-/m0/s1	WBAXJMCUFIXCNI-WDSKDSINSA-N	N[C@@H](CO)C(=O)N1CCC[C@H]1C(O)=O	202.20780	C8H14N2O4	L-Ser-L-Pro	SP		chebi:46761		hmdb	HMDB29047;	;reaxys	15214;	;formula	C8H14N2O4
chebi:33593				hexahydro-closo-hexaborate(2-)		closo-B6H6(2-)	hexahydro-closo-hexaborate(2-)	70.91364	WKDGPYFMQJMSGF-UHFFFAOYSA-N	B6H6	InChI=1S/B6H6/c1-2-3(1)5(1)4(1,2)6(2,3)5/h1-6H/q-2	hexahydrido-closo-hexaborate(2-)	[H][B]123[B]45([H])[B]67([H])[B]1([H])([B-]246[H])[B-]357[H]				gmelin	2142;	;formula	B6H6
chebi:105384				2-(5-methyl-1,3-dihydrobenzimidazol-2-ylidene)-2-nitrosoacetonitrile		WPGNUVFHNFLKCX-UHFFFAOYSA-N	CC1=CC2=C(C=C1)NC(=C(C#N)N=O)N2	InChI=1S/C10H8N4O/c1-6-2-3-7-8(4-6)13-10(12-7)9(5-11)14-15/h2-4,12-13H,1H3	C10H8N4O	200.197				lincs	LSM-16747;	;formula	C10H8N4O
chebi:100651				N-[(1R,3R,4aR,9aS)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C26H29ClN2O5	InChI=1S/C26H29ClN2O5/c27-17-5-3-16(4-6-17)13-28-24(31)12-19-11-21-20-10-18(29-25(32)9-15-1-2-15)7-8-22(20)34-26(21)23(14-30)33-19/h3-8,10,15,19,21,23,26,30H,1-2,9,11-14H2,(H,28,31)(H,29,32)/t19-,21-,23-,26+/m1/s1	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	LDGCPXKMKGRZSF-INZVZTLUSA-N	484.973				lincs	LSM-12025;	;formula	C26H29ClN2O5
chebi:123041				2-[(1S,3R,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5F	InChI=1S/C29H30FN3O6/c1-37-24-9-5-2-6-17(24)15-31-27(35)14-19-13-21-20-12-18(10-11-25(20)39-28(21)26(16-34)38-19)32-29(36)33-23-8-4-3-7-22(23)30/h2-12,19,21,26,28,34H,13-16H2,1H3,(H,31,35)(H2,32,33,36)/t19-,21+,26+,28-/m1/s1	QPCDPRLGXJQWSH-GGUBSOLTSA-N	C29H30FN3O6	535.565				lincs	LSM-34484;	;formula	C29H30FN3O6
chebi:119912				3-chloro-N-propan-2-yl-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxamide		InChI=1S/C18H16ClN3O2/c1-10(2)20-17(23)11-3-5-14-15(8-11)21-22-16-6-4-13(19)7-12(16)9-24-18(14)22/h3-8,10H,9H2,1-2H3,(H,20,23)	CC(C)NC(=O)C1=CC2=NN3C4=C(COC3=C2C=C1)C=C(C=C4)Cl	C18H16ClN3O2	KHAMQGKCFWSRSR-UHFFFAOYSA-N	341.792				lincs	LSM-31356;	;formula	C18H16ClN3O2
chebi:112271				2-[[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]thio]acetic acid butyl ester		CCCCOC(=O)CSCC(=O)N1C(CC(=N1)C2=CC=CS2)C3=CC=C(C=C3)F	OVVJEAXJBXVSEO-UHFFFAOYSA-N	434.550	C21H23FN2O3S2	InChI=1S/C21H23FN2O3S2/c1-2-3-10-27-21(26)14-28-13-20(25)24-18(15-6-8-16(22)9-7-15)12-17(23-24)19-5-4-11-29-19/h4-9,11,18H,2-3,10,12-14H2,1H3				lincs	LSM-23683;	;formula	C21H23FN2O3S2
chebi:60822				streptothricin F(3+)		antibiotic S 15-1A(3+)	streptothricin VI tri-cation	racemomycin A tri-cation	streptothricin F	racemomycin A(3+)	antibiotic S 15-1A tri-cation	505.54590	streptothricin VI(3+)	yazumycin A(3+)	streptothricin F tri-cation	[H][C@]12N\\C(N[C@]1([H])C(=O)NC[C@H]2O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCC[NH3+]	(4S)-6-{[(2R,3R,4S,5R,6R)-5-(carbamoyloxy)-4-hydroxy-6-(hydroxymethyl)-2-{[(2E,3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]ammonio}tetrahydro-2H-pyran-3-yl]amino}-6-oxohexane-1,4-diaminium	yazumycin A tri-cation	InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/p+3/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1	NRAUADCLPJTGSF-VLSXYIQESA-Q	C19H37N8O8		chebi:58001	chebi:60251		pmid	19897889	16641084;	;formula	C19H37N8O8
chebi:113075				2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-cyclooctylacetamide		C21H29ClFN3O2	YFDIWTRTLQONPY-UHFFFAOYSA-N	InChI=1S/C21H29ClFN3O2/c22-19-13-17(23)10-9-16(19)14-25-11-6-12-26(21(25)28)15-20(27)24-18-7-4-2-1-3-5-8-18/h9-10,13,18H,1-8,11-12,14-15H2,(H,24,27)	C1CCCC(CCC1)NC(=O)CN2CCCN(C2=O)CC3=C(C=C(C=C3)F)Cl	409.926				lincs	LSM-24485;	;formula	C21H29ClFN3O2
chebi:38902				tetrafluoroboric acid		tetrafluoroboric acid	hydrogen tetrafluoroborate(1-)	[H+].F[B-](F)(F)F	ODGCEQLVLXJUCC-UHFFFAOYSA-O	HBF4	fluoroboric acid	fluoboric acid	borofluoric acid	hydrogen tetrafluoridoborate	BHF4	87.81255	InChI=1S/BF4/c2-1(3,4)5/q-1/p+1	hydrogen tetrafluoroborate				cas	16872-11-0;	;gmelin	21702;	;formula	BHF4
chebi:16834		chebi:10569	chebi:18582	chebi:12399		L-gamma-glutamyl-D-alanine		L-gamma-glutamyl-D-alanine	C[C@@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O	WQXXXVRAFAKQJM-UHNVWZDZSA-N	L-gamma-Glutamyl-D-alanine	C8H14N2O5	218.20724	gamma-L-Glutamyl-D-alanine	InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t4-,5+/m1/s1		chebi:50621		beilstein	1728786;	;kegg	C03738;	;formula	C8H14N2O5
chebi:63197				N(2)-[(R)-2-amino-2-phenylacetyl]-N-butyl-L-serinamide		N(2)-[(2R)-2-amino-2-phenylacetyl]-N-butyl-L-serinamide	InChI=1S/C15H23N3O3/c1-2-3-9-17-14(20)12(10-19)18-15(21)13(16)11-7-5-4-6-8-11/h4-8,12-13,19H,2-3,9-10,16H2,1H3,(H,17,20)(H,18,21)/t12-,13+/m0/s1	C15H23N3O3	293.36140	CCCCNC(=O)[C@H](CO)NC(=O)[C@H](N)c1ccccc1	GUBXRZGAKGBYJV-QWHCGFSZSA-N				pmid	21425867;	;formula	C15H23N3O3
chebi:37620				beta-L-galactose		180.15588	WQZGKKKJIJFFOK-KGJVWPDLSA-N	C6H12O6	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m0/s1	beta-L-galactopyranose	OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O		chebi:37619		beilstein	1907370;	;reaxys	1907370;	;formula	C6H12O6
chebi:57604				3-phosphonato-D-glyceroyl phosphate(4-)		C3H4O10P2	(2R)-2-hydroxy-1-oxopropane-1,3-diyl bis(phosphate)	3-phosphonato-D-glyceroyl phosphate tetraanion	O[C@H](COP([O-])([O-])=O)C(=O)OP([O-])([O-])=O	3-phospho-D-glyceroyl phosphate	262.00540	LJQLQCAXBUHEAZ-UWTATZPHSA-J	InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/p-4/t2-/m1/s1				formula	C3H4O10P2
chebi:113564				N-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		466.574	InChI=1S/C26H34N4O4/c1-17-13-30(18(2)16-31)26(33)21-5-4-6-22(28-25(32)20-9-11-27-12-10-20)24(21)34-23(17)15-29(3)14-19-7-8-19/h4-6,9-12,17-19,23,31H,7-8,13-16H2,1-3H3,(H,28,32)/t17-,18-,23+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO	BMWRPMHXUFNAQO-IUKKYPGJSA-N	C26H34N4O4		chebi:25529		lincs	LSM-24996;	;formula	C26H34N4O4
chebi:76112				5'-AATTTAA-3'		d(AATTTAA)	5'-d[AATTTAA]-3'	5'-ApApTpTpTpApA-3'	RFJUIPOSTLYNSM-CAICXCIRSA-N	2103.44110	Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O	InChI=1S/C70H88N26O39P6/c1-29-11-90(68(102)87-65(29)99)47-6-34(131-138(109,110)120-17-42-36(8-49(126-42)92-13-31(3)67(101)89-70(92)104)133-140(113,114)122-20-45-37(9-51(129-45)95-27-85-55-59(73)77-23-81-63(55)95)134-136(105,106)117-15-40-32(98)4-46(124-40)93-25-83-53-57(71)75-21-79-61(53)93)41(125-47)16-119-139(111,112)132-35-7-48(91-12-30(2)66(100)88-69(91)103)127-43(35)18-121-141(115,116)135-38-10-52(96-28-86-56-60(74)78-24-82-64(56)96)128-44(38)19-118-137(107,108)130-33-5-50(123-39(33)14-97)94-26-84-54-58(72)76-22-80-62(54)94/h11-13,21-28,32-52,97-98H,4-10,14-20H2,1-3H3,(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H2,71,75,79)(H2,72,76,80)(H2,73,77,81)(H2,74,78,82)(H,87,99,102)(H,88,100,103)(H,89,101,104)/t32-,33-,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+/m0/s1	d(A-A-T-T-T-A-A)	C70H88N26O39P6				pmid	7525097;	;formula	C70H88N26O39P6
chebi:9901				Urocortisone		5a-Pregnan-3b,17a,21-triol-11,20-dion	C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO	Urocortisone	3,17-Dihydroxy-17-hydroxyacetyl-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-11-one	Tetrahydrocompound E	Ba 2681	C21H32O5	SYGWGHVTLUBCEM-ZIZPXRJBSA-N	3b,17,21-Trihydroxy-5a-pregnane-11,20-dione	3a,17,21-Trihydroxy-5a-pregnane-11,20-dione	(3a,5b)-3,17,21-trihydroxy-pregnane-11,20-dione	3alpha,17,21-Trihydroxypregnane-11,20-dione	InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14+,15+,18-,19+,20+,21+/m1/s1	364.477	(1S,2S,5S,7S,10S,11S,14R,15S)-5,14-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one	Tetrahydro E	3alpha,17,21-trihydroxy-5beta-Pregnane-11,20-dione	Tetrahydro-Cortisone	Tetrahydrocortison	3a,17,21-Trihydroxy-5b-pregnane-11,20-dione				cas	53-05-4;	;kegg	C05470;	;hmdb	HMDB00903;	;pmid	12944030	12450320	15212658	12649576	2591044	9794723	15900108	8641723	18545203	314453	2165347;	;formula	C21H32O5
chebi:44680		chebi:44675	chebi:37106		3-oxooctanoic acid		beta-oxocaprylic acid	beta-ketooctanoic acid	beta-ketocaprylic acid	CCCCCC(=O)CC(O)=O	3-oxooctanoic acid	InChI=1S/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)	FWNRRWJFOZIGQZ-UHFFFAOYSA-N	3-Ketooctanoic acid	beta-oxooctanoic acid	3-keto-n-caprylic acid	C8H14O3	158.19496		chebi:59644	chebi:47881		cas	13283-91-5;	;beilstein	1761409;	;pmid	2765701;	;formula	C8H14O3	158.19496;	;lipid_maps_instance	LMFA01060017
chebi:50939				tetraethynylborate		C8H4B	PHDUQIUZQMNJAK-UHFFFAOYSA-N	110.92836	InChI=1S/C8H4B/c1-5-9(6-2,7-3)8-4/h1-4H/q-1	tetraethynylborate(1-)	C#C[B-](C#C)(C#C)C#C				beilstein	4126488;	;gmelin	559831;	;formula	C8H4B
chebi:36328				HODE		HODEs		chebi:24654	chebi:36326		formula	
chebi:66835				oriciacridone C		CC(=C)[C@H]1Cc2c(O1)cc(O)c1c2[nH]c2c(O)cccc2c1=O	(2R)-5,10-dihydroxy-2-(prop-1-en-2-yl)-1,11-dihydrofuro[2,3-c]acridin-6(2H)-one	309.31600	InChI=1S/C18H15NO4/c1-8(2)13-6-10-14(23-13)7-12(21)15-17(10)19-16-9(18(15)22)4-3-5-11(16)20/h3-5,7,13,20-21H,1,6H2,2H3,(H,19,22)/t13-/m1/s1	C18H15NO4	YCCBQDLGMCWIQU-CYBMUJFWSA-N	(+)-1,5-dihydroxy-2-isopropenyldihydrofuran[3,4-c]acridone		chebi:61878	chebi:37407		pmid	16508179;	;formula	C18H15NO4;	;reaxys	10391016
chebi:111993				4-fluoro-N-[(5S,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-12-20(27-24(30)18-6-8-19(26)9-7-18)10-11-21(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17-,23-/m1/s1	457.539	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C	C25H32FN3O4	PXVIPBIFKVRXRA-SEPYTNNBSA-N		chebi:24995		lincs	LSM-23406;	;formula	C25H32FN3O4
chebi:6451				Licarin A		Licarin A	326.387	COc1cc(\\C=C\\C)cc2[C@H](C)[C@H](Oc12)c1ccc(O)c(OC)c1	ITDOFWOJEDZPCF-FNINDUDTSA-N	C20H22O4	InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+/t12-,19-/m0/s1	(+)(-)-trans-Dehydrodiisoeugenol				cas	51020-86-1;	;kegg	C10650;	;knapsack	C00002611;	;formula	C20H22O4
chebi:30263				terbutylazine		CCNc1nc(Cl)nc(NC(C)(C)C)n1	FZXISNSWEXTPMF-UHFFFAOYSA-N	229.71000	N-(tert-butyl)-6-chloro-N'-ethyl-1,3,5-triazine-2,4-diamine	C9H16ClN5	Terbutylethylazine	Terbuthylazine	Terbutylazine	InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)				wikipedia	Terbuthylazine;	;cas	5915-41-3;	;kegg	C18810;	;formula	C9H16ClN5;	;pesticides	terbuthylazine;	;beilstein	3951137;	;pmid	24468338	23288680	16526725	23280488;	;reaxys	3951137
chebi:24536				hexachlorocyclohexane		hexachlorocyclohexane	HCH	hexachlorocyclohexanes	1,2,3,4,5,6-Hexachlorocyclohexane	benzene hexachloride	InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H	1,2,3,4,5,6-hexachlorocyclohexane	Hexachlorzyklohexan	C6H6Cl6	ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl	BHC	Hexachlorcyclohexan	JLYXXMFPNIAWKQ-UHFFFAOYSA-N	290.82804				cas	608-73-1;	;beilstein	1907331;	;kegg	C18738;	;gmelin	261134;	;formula	C6H6Cl6
chebi:128402				1-[(1S,2aR,8bR)-1-(hydroxymethyl)-2-(phenylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-methoxyethanone		COCC(=O)N1C[C@H]2[C@H]([C@H](N2CC3=CC=CC=C3)CO)C4=CC=CC=C41	MGHMIPQLSFYHQM-QKNQBKEWSA-N	C21H24N2O3	InChI=1S/C21H24N2O3/c1-26-14-20(25)23-12-18-21(16-9-5-6-10-17(16)23)19(13-24)22(18)11-15-7-3-2-4-8-15/h2-10,18-19,21,24H,11-14H2,1H3/t18-,19+,21+/m0/s1	352.428				lincs	LSM-39957;	;formula	C21H24N2O3
chebi:115206				3-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		491.602	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H33N3O6S/c1-16-13-25-17(2)15-33-22-11-18(9-10-21(22)24(28)27(3)14-23(16)32-5)26-34(29,30)20-8-6-7-19(12-20)31-4/h6-12,16-17,23,25-26H,13-15H2,1-5H3/t16-,17-,23+/m1/s1	HWGKHULHTVQYGT-QZMQVMSPSA-N	C24H33N3O6S		chebi:24995		lincs	LSM-26665;	;formula	C24H33N3O6S
chebi:106261				N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		CCCC#CC1=CC2=C(N=C1)O[C@H]([C@@H](CN(C2=O)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C	503.616	InChI=1S/C24H33N5O5S/c1-6-7-8-9-19-10-20-23(25-11-19)34-21(17(2)12-29(24(20)31)18(3)15-30)13-28(5)35(32,33)22-14-27(4)16-26-22/h10-11,14,16-18,21,30H,6-7,12-13,15H2,1-5H3/t17-,18+,21+/m1/s1	YVOLCZAPMPCUFP-LQWHRVPQSA-N	C24H33N5O5S		chebi:35618		lincs	LSM-17622;	;formula	C24H33N5O5S
chebi:58038				Photinus luciferin(1-)		Photinus luciferin carboxylate	C11H7N2O3S2	279.31500	Photinus luciferin	Photinus luciferin anion	InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/p-1/t7-/m1/s1	(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate	[H][C@@]1(CSC(=N1)c1nc2ccc(O)cc2s1)C([O-])=O	BJGNCJDXODQBOB-SSDOTTSWSA-M		chebi:35757		formula	C11H7N2O3S2
chebi:133659				Pro-Ala zwitterion		[C@@H](NC([C@H]1[NH2+]CCC1)=O)(C(=O)[O-])C	PA zwitterion	FELJDCNGZFDUNR-WDSKDSINSA-N	L-Pro-L-Ala zwitterion	(2S)-2-{[(2S)-pyrrolidin-1-ium-2-carbonyl]amino}propanoate	InChI=1S/C8H14N2O3/c1-5(8(12)13)10-7(11)6-3-2-4-9-6/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1	C8H14N2O3	186.209	L-prolyl-L-alanine zwitterion	prolylalanine zwitterion		chebi:90799		formula	C8H14N2O3
chebi:131536				N-pentacosenoyl-15-methylhexadecasphingosine		Cer (d17:1;2/25:1)	C42H81NO3	C(CCCCCCC(C)C)CC\\C=C\\[C@@H](O)[C@@H](NC(=O)*)CO	Cer 42:2;2	N-pentacosenoyl-15-methylhexadecasphing-4-enine	648.0974		chebi:70846		pmid	23894595;	;formula	C42H81NO3
chebi:67007				N-(2-hydroxyoctadecanoyl)-4-hydroxyeicosasphinganine		N-(2-hydroxyoctadecanoyl)-4-hydroxyicosasphinganine	LIDMMQBRVABQJM-FXKDJHKMSA-N	N-(2-hydroxyoctadecanoyl)-hydroxyeicosasphinganine	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyeicosan-2-yl]octadecanamide	N-(2-hydroxyoctadecanoyl)-4R-hydroxyeicosasphinganine	InChI=1S/C38H77NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(41)37(43)34(33-40)39-38(44)36(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-37,40-43H,3-33H2,1-2H3,(H,39,44)/t34-,35+,36?,37-/m0/s1	Cer(t20:0/18:0(2OH))	2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]octadecanamide	PHC-C 20:0/18:0	CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCCCCCC	C38H77NO5	628.02170	N-(2-hydroxyoctadecanoyl)-C20-phytosphingosine		chebi:71985		formula	C38H77NO5;	;lipid_maps_instance	LMSP02030020
chebi:37857				hexacarbonylvanadium		hexacarbonylvanadium(0)	[V(CO)6]	vanadium hexacarbonyl	InChI=1S/6CO.V/c6*1-2;	C6O6V	BVSRFQDQORQURQ-UHFFFAOYSA-N	hexacarbonylvanadium	219.00210	[O]#C[V](C#[O])(C#[O])(C#[O])(C#[O])C#[O]	vanadium carbonyl				cas	20644-87-5;	;gmelin	3893;	;formula	C6O6V;	;molbase	274
chebi:32216				thiethylperazine maleate		C22H29N3S2.(C4H4O4)2	2-(ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine di[(2Z)-but-2-enedioate]	631.76220	C30H37N3O8S2	Torecan	InChI=1S/C22H29N3S2.2C4H4O4/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;2*5-3(6)1-2-4(7)8/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-	10H-Phenothiazine, 2-(ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)-, (Z)-2-butenedioate (1:2)	C22H29N3S2.C8H8O8	2-Ethylmercapto-10-(3-(1-methyl-4-piperazinyl)propyl)phenothiazine dimaleate	[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1	RVBRTNPNFYFDMZ-SPIKMXEPSA-N	Thiethylperazine dimaleate	2-(Ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine dimaleate	Tietylperazine maleate				cas	1179-69-7;	;drugbank	DB00372;	;kegg	D01130;	;beilstein	3864479;	;formula	C30H37N3O8S2	C22H29N3S2.(C4H4O4)2	C22H29N3S2.C8H8O8
chebi:98172				N-[(2S,3S,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-2-fluorobenzamide		C15H21FN2O3	DUQQDWAUZUWJHX-LEWSCRJBSA-N	C1C[C@@H]([C@H](O[C@@H]1CCN)CO)NC(=O)C2=CC=CC=C2F	InChI=1S/C15H21FN2O3/c16-12-4-2-1-3-11(12)15(20)18-13-6-5-10(7-8-17)21-14(13)9-19/h1-4,10,13-14,19H,5-9,17H2,(H,18,20)/t10-,13-,14+/m0/s1	296.338				lincs	LSM-9551;	;formula	C15H21FN2O3
chebi:66477				sesterstatin 3		(5aS,5bR,7aR,8R,11aR,11bR,13R,13aS)-13-hydroxy-8-(hydroxymethyl)-5b,8,11a,13a-tetramethyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydrochryseno[1,2-c]furan-1(3H)-one	InChI=1S/C25H38O4/c1-22(14-26)9-5-10-23(2)16(22)8-11-24(3)17-7-6-15-13-29-21(28)20(15)25(17,4)19(27)12-18(23)24/h16-19,26-27H,5-14H2,1-4H3/t16-,17-,18+,19+,22-,23-,24-,25+/m0/s1	C25H38O4	[H][C@@]12CC[C@@]3(C)[C@]4([H])CCC5=C(C(=O)OC5)[C@@]4(C)[C@H](O)C[C@]3([H])[C@@]1(C)CCC[C@@]2(C)CO	402.56680	BHUWRPVVYSATJU-PWBGEZQRSA-N		chebi:37581	chebi:15734	chebi:35681	chebi:37668		pmid	9461648;	;formula	C25H38O4;	;reaxys	8043360
chebi:130404				N'-(2-aminophenyl)-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		FIGGLCUVZRSRTI-QXULMBECSA-N	C43H53N5O6	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	735.912	InChI=1S/C43H53N5O6/c1-30-26-48(31(2)29-49)43(52)25-33-24-34(45-41(50)16-8-5-9-17-42(51)46-38-15-11-10-14-37(38)44)20-23-39(33)54-40(30)28-47(3)27-32-18-21-36(22-19-32)53-35-12-6-4-7-13-35/h4,6-7,10-15,18-24,30-31,40,49H,5,8-9,16-17,25-29,44H2,1-3H3,(H,45,50)(H,46,51)/t30-,31-,40-/m0/s1		chebi:35618		lincs	LSM-41953;	;formula	C43H53N5O6
chebi:29789				hydroxidodioxidocarbon(.)		[H]OC([O])=O	HOCO2(.)	ZHUXMBYIONRQQX-UHFFFAOYSA-N	61.01684	(HOCO2)(.)	hydroxidodioxidocarbon(.)	InChI=1S/CHO3/c2-1(3)4/h(H,2,3)	CHO3				formula	CHO3
chebi:106336				1-[[(2S,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		InChI=1S/C26H38N4O5/c1-5-12-27-25(33)29(4)16-22-18(2)15-30(19(3)17-31)24(32)21-13-20(14-28-23(21)35-22)8-11-26(34)9-6-7-10-26/h13-14,18-19,22,31,34H,5-7,9-10,12,15-17H2,1-4H3,(H,27,33)/t18-,19-,22-/m1/s1	C26H38N4O5	LOALBDSDXWHRAT-WOIUINJBSA-N	CCCNC(=O)N(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CC3(CCCC3)O)[C@H](C)CO)C	486.605		chebi:35618		lincs	LSM-17696;	;formula	C26H38N4O5
chebi:105836				5-(1-phenyl-5-tetrazolyl)-2-pyridin-4-yl-4-thiophen-2-ylpyrimidine		C1=CC=C(C=C1)N2C(=NN=N2)C3=CN=C(N=C3C4=CC=CS4)C5=CC=NC=C5	InChI=1S/C20H13N7S/c1-2-5-15(6-3-1)27-20(24-25-26-27)16-13-22-19(14-8-10-21-11-9-14)23-18(16)17-7-4-12-28-17/h1-13H	BCFFQUDODISUEF-UHFFFAOYSA-N	383.431	C20H13N7S				lincs	LSM-17197;	;formula	C20H13N7S
chebi:94744				N-[(1-hydroxy-4-oxido-2-quinoxalin-4-iumylidene)methylimino]carbamic acid methyl ester		C11H10N4O4	InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7,18H,1H3	262.222	BPMVRAQIQQEBLN-UHFFFAOYSA-N	COC(=O)N=NC=C1C=[N+](C2=CC=CC=C2N1O)[O-]				lincs	LSM-5843;	;formula	C11H10N4O4
chebi:132605				mono-2-heptyl phthalate		1,2-benzenedicarboxylic acid mono-2-heptyl ester	2-{[(heptan-2-yl)oxy]carbonyl}benzoic acid	InChI=1S/C15H20O4/c1-3-4-5-8-11(2)19-15(18)13-10-7-6-9-12(13)14(16)17/h6-7,9-11H,3-5,8H2,1-2H3,(H,16,17)	C1(=CC=CC=C1C(=O)OC(CCCCC)C)C(=O)O	264.317	C15H20O4	NTIWNFLUZQSLDR-UHFFFAOYSA-N	phthalic acid mono-2-heptyl ester		chebi:132610		reaxys	2123449;	;formula	C15H20O4
chebi:94362				6-amino-2-methyl-2-heptanol		LREQLEBVOXIEOM-UHFFFAOYSA-N	InChI=1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3	CC(CCCC(C)(C)O)N	145.243	C8H19NO		chebi:26878		lincs	LSM-5026;	;formula	C8H19NO
chebi:83284				3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate		3-(2-methylpiperidin-1-yl)propyl 3,4-dichlorobenzoate	330.24900	InChI=1S/C16H21Cl2NO2/c1-12-5-2-3-8-19(12)9-4-10-21-16(20)13-6-7-14(17)15(18)11-13/h6-7,11-12H,2-5,8-10H2,1H3	CC1CCCCN1CCCOC(=O)c1ccc(Cl)c(Cl)c1	BZGLBXYQOMFXAU-UHFFFAOYSA-N	C16H21Cl2NO2		chebi:36054	chebi:23697		formula	C16H21Cl2NO2
chebi:66163				samaderine Y		C20H26O7	(1beta,11beta,12alpha)-1,11,12-trihydroxy-13,20-epoxypicras-3-ene-2,16-dione	(-)-samaderine Y	RIJRPXOHKGHZPR-SEAJDPHJSA-N	InChI=1S/C20H26O7/c1-8-4-10(21)16(24)18(2)9(8)5-12-20-7-26-19(3,11(20)6-13(22)27-12)17(25)14(23)15(18)20/h4,9,11-12,14-17,23-25H,5-7H2,1-3H3/t9-,11-,12+,14+,15+,16+,17-,18-,19-,20+/m0/s1	378.41620	[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]13[C@@]4([H])CC(=O)O2		chebi:35681	chebi:18946	chebi:37407	chebi:51689		pmid	16927353	16283683	8945767;	;formula	C20H26O7;	;reaxys	6939405
chebi:125945				(1R,5S)-6-(2-methoxyphenyl)sulfonyl-7-(4-pyridin-4-ylphenyl)-3,6-diazabicyclo[3.1.1]heptane		421.514	COC1=CC=CC=C1S(=O)(=O)N2[C@@H]3CNC[C@H]2C3C4=CC=C(C=C4)C5=CC=NC=C5	InChI=1S/C23H23N3O3S/c1-29-21-4-2-3-5-22(21)30(27,28)26-19-14-25-15-20(26)23(19)18-8-6-16(7-9-18)17-10-12-24-13-11-17/h2-13,19-20,23,25H,14-15H2,1H3/t19-,20+,23?	MITDCEQWVIFCFM-DETIRCLXSA-N	C23H23N3O3S				lincs	LSM-37512;	;formula	C23H23N3O3S
chebi:28480		chebi:21357	chebi:6269		aldehydo-L-lyxose		L-lyxose	L-Lyxose	L-Lyx	OC[C@H](O)[C@@H](O)[C@@H](O)C=O	150.12990	PYMYPHUHKUWMLA-YUPRTTJUSA-N	InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1	C5H10O5		chebi:62320		cas	1949-78-6;	;kegg	C01508;	;formula	C5H10O5
chebi:28034		chebi:10384	chebi:22776	chebi:22775		beta-D-galactoside		beta-D-galactopyranoside	C6H11O6R	a beta-D-galactoside	179.14790	beta-D-galactosides	beta-D-Galactoside	OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O				kegg	C00602;	;formula	C6H11O6R
chebi:109213				4-[[(3,6-dichloro-2-methoxyphenyl)-oxomethyl]amino]benzoic acid propyl ester		382.238	VVJJAMABZXTOCM-UHFFFAOYSA-N	C18H17Cl2NO4	CCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(C=CC(=C2OC)Cl)Cl	InChI=1S/C18H17Cl2NO4/c1-3-10-25-18(23)11-4-6-12(7-5-11)21-17(22)15-13(19)8-9-14(20)16(15)24-2/h4-9H,3,10H2,1-2H3,(H,21,22)		chebi:22702		lincs	LSM-20610;	;formula	C18H17Cl2NO4
chebi:6475				Lindheimerine		C22H31NO2	CC(=O)O[C@@H]1C(=C)[C@H]2C[C@@]11CC[C@@H]3[C@@]4(C)CCC[C@@]3(C=NC4)[C@@H]1CC2	XLRFZCAOXVMMEG-IREFKKHBSA-N	InChI=1S/C22H31NO2/c1-14-16-5-6-18-21(11-16,19(14)25-15(2)24)10-7-17-20(3)8-4-9-22(17,18)13-23-12-20/h13,16-19H,1,4-12H2,2-3H3/t16?,17-,18-,19-,20+,21-,22+/m1/s1	Lindheimerine	341.488				cas	68831-67-4;	;kegg	C08695;	;knapsack	C00001651;	;formula	C22H31NO2
chebi:77820				glucose 6-monomycolate (C80)		InChI=1S/C86H166O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-57-59-61-63-65-67-69-71-73-75-77-80(87)79(85(91)93-78-81-82(88)83(89)84(90)86(92)94-81)76-74-72-70-68-66-64-62-60-58-56-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,49-50,79-84,86-90,92H,3-33,36-48,51-78H2,1-2H3/b35-34-,50-49-/t79-,80-,81-,82-,83+,84-,86?/m1/s1	C86H166O8	1328.23340	6-O-[(2R,3R,20Z,35Z)-3-hydroxy-2-tetracosanylhexapentaconta-20,35-dienoyl]-D-glucopyranose	CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCC\\C=C/CCCCCCCCCCCCC\\C=C/CCCCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O	C80 GMM (2R,3R)	UZBLVFFCIZOXHU-AUSPVBCUSA-N		chebi:74253		pmid	21807869;	;formula	C86H166O8
chebi:6554				Lucidin		OCc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O	Lucidin	270.237	AMIDUPFSOUCLQB-UHFFFAOYSA-N	InChI=1S/C15H10O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-5,16-17,20H,6H2	C15H10O5		chebi:37484		cas	478-08-0;	;kegg	C10369;	;knapsack	C00002838;	;formula	C15H10O5
chebi:129459				(8R,9R,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4F	464.576	C27H33FN4O2	UHSGINZYOHEQBA-JIMJEQGWSA-N	InChI=1S/C27H33FN4O2/c1-30(2)15-7-8-20-11-13-21(14-12-20)26-24-18-31(16-5-6-17-32(24)25(26)19-33)27(34)29-23-10-4-3-9-22(23)28/h3-4,9-14,24-26,33H,5-6,15-19H2,1-2H3,(H,29,34)/t24-,25+,26+/m0/s1				lincs	LSM-41010;	;formula	C27H33FN4O2
chebi:72446				alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-[beta-D-GalpNAc-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp		PHZYRUOONBDALQ-NBZTYAIBSA-N	N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucose	GalNAcb1-4(Neu5Aca2-8Neu5Aca2-8Neu5Aca2-3)Galb1-4Glcb	Neu5Aca2-8Neu5Aca2-8Neu5Aca2-3(GalNAcab1-4)Galb1-4Glcb	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonyl-(2->3)-[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	C53H86N4O40	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-[beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc	1419.25270	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO	Neu5Acalpha2-8Neu5Acalpha2-8Neu5Acalpha2-3(GalNAcbeta1-4)Galbeta1-4Glcbeta	InChI=1S/C53H86N4O40/c1-14(64)54-27-18(68)5-51(48(81)82,94-41(27)31(72)21(71)8-58)92-23(10-60)33(74)42-28(55-15(2)65)19(69)6-52(95-42,49(83)84)93-24(11-61)34(75)43-29(56-16(3)66)20(70)7-53(96-43,50(85)86)97-44-38(79)47(90-39-25(12-62)87-45(80)37(78)36(39)77)89-26(13-63)40(44)91-46-30(57-17(4)67)35(76)32(73)22(9-59)88-46/h18-47,58-63,68-80H,5-13H2,1-4H3,(H,54,64)(H,55,65)(H,56,66)(H,57,67)(H,81,82)(H,83,84)(H,85,86)/t18-,19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37+,38+,39+,40-,41+,42+,43+,44+,45+,46-,47-,51+,52+,53-/m0/s1				pmid	2468656	19443021	25568069;	;formula	C53H86N4O40
chebi:116186				5-[(2-phenyl-5-pyrimidinyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione		412.442	CC(C)C1=CC=C(C=C1)N2C(=O)C(=CC3=CN=C(N=C3)C4=CC=CC=C4)C(=O)NC2=O	InChI=1S/C24H20N4O3/c1-15(2)17-8-10-19(11-9-17)28-23(30)20(22(29)27-24(28)31)12-16-13-25-21(26-14-16)18-6-4-3-5-7-18/h3-15H,1-2H3,(H,27,29,31)	C24H20N4O3	AGXWWAUSOBQQID-UHFFFAOYSA-N				lincs	LSM-27642;	;formula	C24H20N4O3
chebi:121264				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5-dimethyl-4-pyrazolecarboxamide		C14H15N3O3	CC1=C(C=NN1C)C(=O)NC2=CC3=C(C=C2)OCCO3	CNFJQRYOZISEMO-UHFFFAOYSA-N	InChI=1S/C14H15N3O3/c1-9-11(8-15-17(9)2)14(18)16-10-3-4-12-13(7-10)20-6-5-19-12/h3-4,7-8H,5-6H2,1-2H3,(H,16,18)	273.288				lincs	LSM-32707;	;formula	C14H15N3O3
chebi:66122				jerantinine D		C22H24N2O6	[H][C@@]12O[C@]1([H])[C@@]1(CC)CC(C(=O)OC)=C3Nc4cc(OC)c(O)cc4[C@@]33CCN(C2=O)[C@@]13[H]	412.43580	NCDJGOXCXAXUIG-PVUPTQESSA-N	InChI=1S/C22H24N2O6/c1-4-21-9-10(19(27)29-3)16-22(11-7-13(25)14(28-2)8-12(11)23-16)5-6-24(20(21)22)18(26)15-17(21)30-15/h7-8,15,17,20,23,25H,4-6,9H2,1-3H3/t15-,17+,20+,21-,22+/m1/s1	methyl (5alpha,6alpha,7alpha,12beta,19alpha)-15-hydroxy-16-methoxy-8-oxo-2,3-didehydro-6,7-epoxyaspidospermidine-3-carboxylate		chebi:35618	chebi:38481	chebi:25248	chebi:32955	chebi:24995		reaxys	19172526;	;formula	C22H24N2O6;	;pmid	18778099
chebi:4671				dobutamine hydrochloride		InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H	[Cl-].CC(CCc1ccc(O)cc1)[NH2+]CCc1ccc(O)c(O)c1	(+-)-4-(2-((3-(p-hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol hydrochloride	C18H24ClNO3	337.84100	dobutamine HCl	N-[2-(3,4-dihydroxyphenyl)ethyl]-4-(4-hydroxyphenyl)butan-2-aminium chloride	4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol hydrochloride	BQKADKWNRWCIJL-UHFFFAOYSA-N	DL-dobutamine hydrochloride				cas	49745-95-1;	;beilstein	6023420;	;kegg	D00632;	;formula	C18H24ClNO3;	;drugbank	DB00841
chebi:67136				cannabidiolate		cannabidiolate	WVOLTBSCXRRQFR-DLBZAZTESA-M	C22H29O4	cannabidiolate(1-)	InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/p-1/t16-,17+/m0/s1	357.46330	[H][C@]1(C=C(C)CC[C@H]1C(C)=C)c1c(O)cc(CCCCC)c(C([O-])=O)c1O	cannabidiolate anion	2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-6-pentylbenzoate	CBDA		chebi:36084		pmid	17544411;	;formula	C22H29O4;	;metacyc	CPD-7170
chebi:125984				(6S,7S,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		461.554	InChI=1S/C27H31N3O4/c1-34-22-9-5-8-21(14-22)28-27(33)29-15-23-26(24(17-31)30(23)25(32)16-29)20-12-10-19(11-13-20)18-6-3-2-4-7-18/h5-6,8-14,23-24,26,31H,2-4,7,15-17H2,1H3,(H,28,33)/t23-,24+,26+/m1/s1	COC1=CC=CC(=C1)NC(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCCC5	ACZHHJQQIHGUIJ-USZFVNFHSA-N	C27H31N3O4				lincs	LSM-37551;	;formula	C27H31N3O4
chebi:106327				2-(dimethylamino)-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide		C26H33N5O4	479.572	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)C(=O)CN(C)C)[C@H](C)CO	ATGVLJGFQJXEPR-YYDVJCTNSA-N	InChI=1S/C26H33N5O4/c1-18-14-31(19(2)17-32)26(34)22-11-21(9-8-20-7-6-10-27-12-20)13-28-25(22)35-23(18)15-30(5)24(33)16-29(3)4/h6-7,10-13,18-19,23,32H,14-17H2,1-5H3/t18-,19+,23-/m0/s1				lincs	LSM-17687;	;formula	C26H33N5O4
chebi:111650				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		C33H40N4O6	588.695	CGYYYKYOQGTOJG-ZTNZZFSWSA-N	InChI=1S/C33H40N4O6/c1-22-19-37(23(2)21-38)32(40)18-25-17-27(34-31(39)16-24-8-6-5-7-9-24)12-15-29(25)43-30(22)20-36(3)33(41)35-26-10-13-28(42-4)14-11-26/h5-15,17,22-23,30,38H,16,18-21H2,1-4H3,(H,34,39)(H,35,41)/t22-,23-,30+/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO				lincs	LSM-23064;	;formula	C33H40N4O6
chebi:76573				chartaceone A1		458.50240	InChI=1S/C28H26O6/c29-21-17-24-27(22(30)16-23(34-24)19-10-5-2-6-11-19)28(33)26(21)20(12-7-13-25(31)32)15-14-18-8-3-1-4-9-18/h1-6,8-11,14-15,17,20,23,29,33H,7,12-13,16H2,(H,31,32)/b15-14+/t20-,23-/m1/s1	OC(=O)CCC[C@H](\\C=C\\c1ccccc1)c1c(O)cc2O[C@H](CC(=O)c2c1O)c1ccccc1	(5R,6E)-5-[(2R)-5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-chromen-6-yl]-7-phenylhept-6-enoic acid	SBOVSSLXUHHHLZ-WKWUPWNMSA-N	C28H26O6		chebi:76572		pmid	22050318;	;formula	C28H26O6;	;reaxys	22123623
chebi:48281				(S)-(-)-pindolol		(-)-pindolol	(2S)-1-(1H-indol-4-yloxy)-3-[(1-methylethyl)amino]propan-2-ol	(2S)-1-(1H-indol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol	CC(C)NC[C@H](O)COc1cccc2[nH]ccc12	JZQKKSLKJUAGIC-NSHDSACASA-N	248.32080	C14H20N2O2	(2S)-1-(1H-indol-4-yloxy)-3-(isopropylamino)propan-2-ol	InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/t11-/m0/s1	(S)-pindolol		chebi:8214		beilstein	5747766	5747768;	;cas	26328-11-0;	;lincs	LSM-24941;	;formula	C14H20N2O2
chebi:36238				5beta-cholanic acid		(5beta)-cholan-24-oic acid	(5beta,17beta)-gamma-methylandrostane-17-butanoic acid	[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC(O)=O	InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1	ursocholanic acid	5beta-cholanoic acid	RPKLZQLYODPWTM-LVVAJZGHSA-N	5beta-cholanic acid	C24H40O2	5beta-cholan-24-oic acid	360.57320		chebi:36237		cas	546-18-9;	;beilstein	3214794;	;formula	C24H40O2;	;lipid_maps_instance	LMST04010441
chebi:46892				2-amino-3-methyl-3,9-dihydro-6H-purin-6-one		2-Amino-3,7-dihydro-3-methyl-6H-purin-6-one	C6H7N5O	Cn1c(N)nc(=O)c2nc[nH]c12	XHBSBNYEHDQRCP-UHFFFAOYSA-N	InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)	2-amino-3-methyl-3,9-dihydro-6H-purin-6-one	165.15288		chebi:1604		beilstein	979248;	;cas	2958-98-7;	;kegg	C02230;	;reaxys	979248;	;formula	C6H7N5O
chebi:96373				1-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		NMUQMAVVZJKKCB-CSODHUTKSA-N	InChI=1S/C23H33N5O5S/c1-5-8-26-23(30)27(4)13-21-16(2)12-28(17(3)14-29)34(31,32)22-7-6-18(9-20(22)33-21)19-10-24-15-25-11-19/h6-7,9-11,15-17,21,29H,5,8,12-14H2,1-4H3,(H,26,30)/t16-,17+,21+/m0/s1	491.606	C23H33N5O5S	CCCNC(=O)N(C)C[C@@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CN=CN=C3)[C@H](C)CO)C				lincs	LSM-7752;	;formula	C23H33N5O5S
chebi:15970		chebi:21950	chebi:7677	chebi:12689		O-carbamoyl-L-serine		O-Carbamoyl-L-serine	148.11730	(2S)-2-amino-3-(carbamoyloxy)propanoic acid	C4H8N2O4	InChI=1S/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1	O-carbamoyl-L-serine	MYFVWSDZEBSNKM-REOHCLBHSA-N	N[C@@H](COC(N)=O)C(O)=O		chebi:83822		cas	2105-23-9;	;kegg	C03015;	;formula	C4H8N2O4
chebi:118390				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(phenylmethyl)-1-triazolyl]ethyl]-3-oxanyl]-2-pyridinecarboxamide		GMABBLNRVHCWFG-JAXLGGSGSA-N	421.493	C23H27N5O3	C1C[C@@H]([C@H](O[C@@H]1CCN2C=C(N=N2)CC3=CC=CC=C3)CO)NC(=O)C4=CC=CC=N4	InChI=1S/C23H27N5O3/c29-16-22-20(25-23(30)21-8-4-5-12-24-21)10-9-19(31-22)11-13-28-15-18(26-27-28)14-17-6-2-1-3-7-17/h1-8,12,15,19-20,22,29H,9-11,13-14,16H2,(H,25,30)/t19-,20-,22+/m0/s1				lincs	LSM-29839;	;formula	C23H27N5O3
chebi:71310				Mo(VI)-molybdopterin guanine dinucleotide(2-)		Mo-molybdopterin guanine dinucleotide	C20H22MoN10O15P2S2	InChI=1S/C20H26N10O13P2S2.Mo.2O/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;;/h3-6,9-10,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);;;/q;+2;;/p-4/t4-,5-,6+,9-,10-,17-,18-;;;/m1.../s1	RQPREYSMTBNTJA-JNXJJIQFSA-J	[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](=O)(=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c1nc(N)[nH]c3=O)O2	{5'-O-[{[{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosinato(4-)}(dioxo)molybdate(2-)	864.46000	MoO2-molybdopterin guanine dinucleotide(2-)				metacyc	CPD-582;	;formula	C20H22MoN10O15P2S2
chebi:119884				8-(3,5-dimethyl-1-pyrazolyl)quinoline		InChI=1S/C14H13N3/c1-10-9-11(2)17(16-10)13-7-3-5-12-6-4-8-15-14(12)13/h3-9H,1-2H3	BSSICVUIJQVDJZ-UHFFFAOYSA-N	C14H13N3	223.274	CC1=CC(=NN1C2=CC=CC3=C2N=CC=C3)C				lincs	LSM-31328;	;formula	C14H13N3
chebi:39524				dodecaethylene glycol		C24H50O13	DODECAETHYLENE GLYCOL	3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontane-1,35-diol	546.64600	InChI=1S/C24H50O13/c25-1-3-27-5-7-29-9-11-31-13-15-33-17-19-35-21-23-37-24-22-36-20-18-34-16-14-32-12-10-30-8-6-28-4-2-26/h25-26H,1-24H2	WRZXKWFJEFFURH-UHFFFAOYSA-N	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO		chebi:46793		beilstein	1895802;	;cas	6790-09-6;	;pdbechem	12P;	;formula	C24H50O13
chebi:120440				3-[(2-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methylamino]-2-propyl-4-quinazolinone		C18H17N3O3	323.347	CCCC1=NC2=CC=CC=C2C(=O)N1NC=C3C=CC(=O)C=C3O	CMDSKYZSZYZOEG-UHFFFAOYSA-N	InChI=1S/C18H17N3O3/c1-2-5-17-20-15-7-4-3-6-14(15)18(24)21(17)19-11-12-8-9-13(22)10-16(12)23/h3-4,6-11,19,23H,2,5H2,1H3				lincs	LSM-31883;	;formula	C18H17N3O3
chebi:115766				N-[(5S,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C23H35N3O5	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C	InChI=1S/C23H35N3O5/c1-7-8-22(28)24-18-9-10-19-20(11-18)31-14-16(3)26(17(4)27)12-15(2)21(30-6)13-25(5)23(19)29/h9-11,15-16,21H,7-8,12-14H2,1-6H3,(H,24,28)/t15-,16+,21+/m0/s1	HCBZRBWAINIAIP-GCKMJXCFSA-N	433.542		chebi:24995		lincs	LSM-27223;	;formula	C23H35N3O5
chebi:83425				gamma-glutamyltyramine zwitterion		N-(gamma-glutamyl)tyramine zwitterion	gamma-L-glutamyltyramine zwitterion	ICIIWGMCNMZIQX-NSHDSACASA-N	gamma-L-glutamyltyramine	N-(gamma-L-glutamyl)tyramine zwitterion	(2S)-2-azaniumyl-5-{[2-(4-hydroxyphenyl)ethyl]amino}-5-oxopentanoate	InChI=1S/C13H18N2O4/c14-11(13(18)19)5-6-12(17)15-8-7-9-1-3-10(16)4-2-9/h1-4,11,16H,5-8,14H2,(H,15,17)(H,18,19)/t11-/m0/s1	[NH3+][C@@H](CCC(=O)NCCc1ccc(O)cc1)C([O-])=O	C13H18N2O4	266.29300		chebi:59869		pmid	25211225;	;formula	C13H18N2O4;	;metacyc	CPD-17179
chebi:111821				N-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		466.574	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO	InChI=1S/C26H34N4O4/c1-17-13-30(18(2)16-31)26(33)21-5-4-6-22(28-25(32)20-9-11-27-12-10-20)24(21)34-23(17)15-29(3)14-19-7-8-19/h4-6,9-12,17-19,23,31H,7-8,13-16H2,1-3H3,(H,28,32)/t17-,18+,23-/m1/s1	BMWRPMHXUFNAQO-IEGUWTFLSA-N	C26H34N4O4		chebi:25529		lincs	LSM-23234;	;formula	C26H34N4O4
chebi:90628				benzyl ester		C(=O)(*)OC(C=1C(=C(C(=C(C1[H])[H])[H])[H])[H])([H])[H]	135.140	benzyl esters	C8H7O2R	phenylmethyl esters	phenylmethyl ester		chebi:33308		formula	C8H7O2R
chebi:74409				(17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-CoA		C32:5(omega-3)-CoA	(17Z,20Z,23Z,26Z,29Z)-dotriacontapentanoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	17cis,20cis,23cis,26cis,29cis-dotriacontapentanoyl-CoA	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	1220.28900	17cis,20cis,23cis,26cis,29cis-dotriacontapentanoyl-coenzyme A	UOHRTBRFHCUNEG-VDFNWWPHSA-N	InChI=1S/C53H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,40-42,46-48,52,63-64H,4,7,10,13,16,19-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/b6-5-,9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1	C53H88N7O17P3S		chebi:61910	chebi:51006		formula	C53H88N7O17P3S
chebi:64197				paroxetinium(1+)		AHOUBRCZNHFOSL-YOEHRIQHSA-O	(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidinium	paroxetine cation	InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/p+1/t14-,17-/m0/s1	paroxetinium cation	330.37330	C19H21FNO3	paroxetine(1+)	[H][C@]1(CC[NH2+]C[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1				formula	C19H21FNO3
chebi:90127				scytonemin		CGZKSPLDUIRCIO-RPCRKUJJSA-N	(3E,3'E)-3,3'-bis[(4-hydroxyphenyl)methylidene][1,1'-bicyclopenta[b]indole]-2,2'(3H,3'H)-dione	C36H20N2O4	InChI=1S/C36H20N2O4/c39-21-13-9-19(10-14-21)17-25-33-29(23-5-1-3-7-27(23)37-33)31(35(25)41)32-30-24-6-2-4-8-28(24)38-34(30)26(36(32)42)18-20-11-15-22(40)16-12-20/h1-18,39-40H/b25-17+,26-18+	544.556	C1(C2=C3C(=NC4=C3C=CC=C4)\\C(\\C2=O)=C/C5=CC=C(C=C5)O)=C6C(=NC7=C6C=CC=C7)\\C(\\C1=O)=C/C8=CC=C(C=C8)O		chebi:51689		wikipedia	Scytonemin;	;formula	C36H20N2O4;	;cas	152075-98-4;	;pmid	26452010	22688245	8405307	25368346	25226055	25056905	24111939	26013282	21501195;	;knapsack	C00045068;	;reaxys	22043325
chebi:76079				2-arachidonoyl-sn-glycero-3-phosphocholine		InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h9-10,12-13,15-16,18-19,27,30H,5-8,11,14,17,20-26H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t27-/m1/s1	GPC(20:4)	C28H50NO7P	(2R)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate	LPC(0:0/20:4(5Z,8Z,11Z,14Z))	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C	2-arachidonoyl-GPC	IGJKYDBBINVMLH-JXRLJXCWSA-N	GPC(0:0/20:4)	2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phosphocholine	2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phosphocholine	543.67290	PC(0:0/20:4(5Z,8Z,11Z,14Z))	2-arachidonoyllysophosphatidylcholine		chebi:91303		reaxys	9530194;	;formula	C28H50NO7P;	;lipid_maps_instance	LMGP01050121
chebi:109541				7-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]-5-heptenoic acid		C18H21F3O5	ZWAVGFSZMACJHA-DQYPLSBCSA-N	374.352	InChI=1S/C18H21F3O5/c19-18(20,21)17-25-11-12(7-3-1-2-4-10-15(23)24)16(26-17)13-8-5-6-9-14(13)22/h1,3,5-6,8-9,12,16-17,22H,2,4,7,10-11H2,(H,23,24)/t12-,16+,17+/m1/s1	C1[C@H]([C@H](O[C@H](O1)C(F)(F)F)C2=CC=CC=C2O)CC=CCCCC(=O)O		chebi:59554		lincs	LSM-20946;	;formula	C18H21F3O5
chebi:95717				N-[[(4R,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide		C28H35N3O6S	InChI=1S/C28H35N3O6S/c1-20-17-31(21(2)19-32)38(35,36)26-9-8-22(10-13-28(34)11-4-5-12-28)15-24(26)37-25(20)18-30(3)27(33)23-7-6-14-29-16-23/h6-9,14-16,20-21,25,32,34H,4-5,11-12,17-19H2,1-3H3/t20-,21-,25+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)C4=CN=CC=C4)[C@H](C)CO	WKIFXSCDZKRENS-OTPAQWSUSA-N	541.661		chebi:25529		lincs	LSM-7096;	;formula	C28H35N3O6S
chebi:122720				N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		444.525	SSJRVKKQRIQXRQ-PZPWOCDFSA-N	InChI=1S/C23H32N4O5/c1-14-11-26(4)15(2)13-31-20-10-17(24-22(28)19-9-16(3)32-25-19)7-8-18(20)23(29)27(5)12-21(14)30-6/h7-10,14-15,21H,11-13H2,1-6H3,(H,24,28)/t14-,15-,21+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C	C23H32N4O5		chebi:24995		lincs	LSM-34163;	;formula	C23H32N4O5
chebi:71972				4-phenylcoumarin		222.23870	C15H10O2	SAZHWFFOFMSQPA-UHFFFAOYSA-N	phenylcoumarin	4-phenyl-2H-1-benzopyran-2-one	O=c1cc(-c2ccccc2)c2ccccc2o1	InChI=1S/C15H10O2/c16-15-10-13(11-6-2-1-3-7-11)12-8-4-5-9-14(12)17-15/h1-10H	4-phenyl-2H-chromen-2-one				reaxys	157542;	;formula	C15H10O2
chebi:15831		chebi:14300	chebi:24230		geranylgeranyl diphosphate		3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate	OINNEUNVOZHBOX-UHFFFAOYSA-N	InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)	C20H36O7P2	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O	450.44316		chebi:37531		drugbank	DB07841;	;lincs	LSM-36848;	;formula	C20H36O7P2
chebi:70387				Ludongnin H		(1'S,3S,3aR,4R,6'S,7aR,9'R,10'S)-3-Methoxy-7a,10'-dimethylhexahydro-1H,11'H-spiro[2-benzofuran-4,5'-[3]oxatricyclo[7.2.1.0(1,6)]dodecane]-2',11'-dione	YPVJSAYFTDREBJ-ADEJXDBKSA-N	362.45990	[H][C@@]12CC[C@@]3([H])[C@@]4(CCC[C@@]5(C)CO[C@H](OC)[C@@]45[H])COC(=O)[C@]3(C1)C(=O)[C@H]2C	InChI=1S/C21H30O5/c1-12-13-5-6-14-20(11-26-18(23)21(14,9-13)16(12)22)8-4-7-19(2)10-25-17(24-3)15(19)20/h12-15,17H,4-11H2,1-3H3/t12-,13+,14-,15+,17-,19-,20+,21-/m0/s1	C21H30O5		chebi:18946		pmid	20949916;	;formula	C21H30O5
chebi:106965				N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C29H42N4O5	526.669	FBKKOHUHBUWDTB-VZUSRKGYSA-N	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C	InChI=1S/C29H42N4O5/c1-20-17-33(21(2)19-34)29(36)25-16-24(31-28(35)23-11-13-30-14-12-23)9-10-26(25)38-22(3)8-6-7-15-37-27(20)18-32(4)5/h9-14,16,20-22,27,34H,6-8,15,17-19H2,1-5H3,(H,31,35)/t20-,21+,22+,27-/m1/s1		chebi:24995		lincs	LSM-18319;	;formula	C29H42N4O5
chebi:8464				prontosil		InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)/b17-16+	Nc1ccc(c(N)c1)\\N=N\\c1ccc(cc1)S(N)(=O)=O	4-[(2,4-diaminophenyl)diazenyl]benzenesulfonamide	p-((2,4-Diaminophenyl)azo)benzenesulphonamide	Sulfamidochrysoidine	Prontosil rubrum	291.32900	Rubiazol	ABBQGOCHXSPKHJ-WUKNDPDISA-N	C12H13N5O2S	Prontosil		chebi:35358		wikipedia	Prontosil;	;beilstein	757127;	;kegg	C07573	D08542;	;formula	C12H13N5O2S;	;cas	103-12-8;	;patent	US2085037	DE607537;	;pmid	20781405	19283418	2080660;	;reaxys	757127
chebi:80282				Defensin beta-2				chebi:82761		kegg	C16060
chebi:87610				alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-\{alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)\}-D-GalpNAc		IJMYQNTYOOHACO-BKWHCUMISA-N	Gala1-3(Fuca1-2)Galb1-4GlcNAcb1-6(Gala1-3(Fuca1-2)Galb1-4GlcNAcb1-3)GalNAc	1568.43760	6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactopyranose	alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-{alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->6)}-D-GalNAc	alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-2-acetamido-2-deoxy-D-galactopyranose	C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]4OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	C60H101N3O44	InChI=1S/C60H101N3O44/c1-13-28(73)37(82)41(86)55(92-13)106-50-48(104-57-43(88)39(84)30(75)18(6-64)95-57)32(77)20(8-66)97-59(50)101-45-22(10-68)99-53(25(35(45)80)61-15(3)70)91-12-24-34(79)47(27(52(90)94-24)63-17(5)72)103-54-26(62-16(4)71)36(81)46(23(11-69)100-54)102-60-51(107-56-42(87)38(83)29(74)14(2)93-56)49(33(78)21(9-67)98-60)105-58-44(89)40(85)31(76)19(7-65)96-58/h13-14,18-60,64-69,73-90H,6-12H2,1-5H3,(H,61,70)(H,62,71)(H,63,72)/t13-,14-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,41-,42-,43+,44+,45+,46+,47+,48-,49-,50+,51+,52?,53+,54-,55-,56-,57+,58+,59-,60-/m0/s1	alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-D-galactose	alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-N-acetyl-D-galactose				pmid	25568069;	;formula	C60H101N3O44
chebi:72080				phosphatidylserine 40:2(1-)		C46H85NO10P	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	PS 40:2	843.1416	PS(40:2)	phosphatidylserine(40:2)		chebi:57262		formula	C46H85NO10P
chebi:62003				galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-)		DNFPUONWCBGXPM-AZUGHDOASA-D	C1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP([O-])(=O)[O-])OC3[C@@H]([C@H]([C@@H]([C@H](O3)COC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)OC6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@@H]([C@H](O[C@@H]([C@H]7OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]8[C@@H](C[C@](O[C@@]8([C@@H](CO)O)[H])(OC[C@@H]9[C@@H](OP(=O)([O-])[O-])[C@H](OC(C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]%10[C@H]([C@@H]([C@H]([C@H](O%10)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O9)C([O-])=O)O[C@]%11(C([O-])=O)C[C@@H](O)[C@H]([C@](O%11)([C@H](O)CO)[H])O)O)O	galactosyl-glucosyl3-heptosyl3-KDO2-lipid A-bisphosphate(10-)	InChI=1S/C155H280N2O83P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-106(176)217-89(66-60-54-48-42-35-29-23-17-11-5)72-108(178)225-136-110(157-104(174)71-88(65-59-53-47-41-34-28-22-16-10-4)216-105(175)67-61-55-49-43-36-30-24-18-12-6)143(213-83-100-115(183)135(224-107(177)70-87(166)64-58-52-46-40-33-27-21-15-9-3)109(144(221-100)240-244(209,210)211)156-103(173)69-86(165)63-57-51-45-39-32-26-20-14-8-2)223-102(134(136)237-241(200,201)202)85-215-154(152(196)197)74-96(234-155(153(198)199)73-90(167)111(179)129(235-155)92(169)76-159)133(132(236-154)94(171)78-161)229-149-126(194)138(141(238-242(203,204)205)130(227-149)93(170)77-160)232-150-127(195)139(142(239-243(206,207)208)131(228-150)95(172)82-212-146-123(191)119(187)121(189)128(226-146)91(168)75-158)231-148-125(193)137(116(184)101(222-148)84-214-145-122(190)117(185)112(180)97(79-162)218-145)230-151-140(120(188)114(182)99(81-164)220-151)233-147-124(192)118(186)113(181)98(80-163)219-147/h86-102,109-151,158-172,179-195H,7-85H2,1-6H3,(H,156,173)(H,157,174)(H,196,197)(H,198,199)(H2,200,201,202)(H2,203,204,205)(H2,206,207,208)(H2,209,210,211)/p-10/t86-,87-,88-,89-,90-,91+,92-,93+,94-,95+,96-,97-,98-,99-,100-,101-,102-,109-,110-,111-,112+,113-,114-,115-,116-,117+,118+,119+,120+,121+,122-,123+,124-,125-,126+,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137+,138-,139-,140-,141-,142-,143-,144-,145?,146?,147?,148?,149-,150-,151?,154-,155-/m1/s1	galactosyl-(glucosyl)3-heptosyl-(phosphoheptosyl)2-(Kdo)2-lipid A-bisphosphate	C155H270N2O83P4	3613.667		chebi:60086		metacyc	CPD0-938;	;formula	C155H270N2O83P4
chebi:128734				N-(2-aminophenyl)-4-[[[(2S,3R)-10-[[anilino(oxo)methyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)[C@@H](C)CO	C37H42N6O5	XHCFGJIATIGRMD-RNDKRWLGSA-N	650.768	InChI=1S/C37H42N6O5/c1-24-20-43(25(2)23-44)36(46)29-12-9-15-32(41-37(47)39-28-10-5-4-6-11-28)34(29)48-33(24)22-42(3)21-26-16-18-27(19-17-26)35(45)40-31-14-8-7-13-30(31)38/h4-19,24-25,33,44H,20-23,38H2,1-3H3,(H,40,45)(H2,39,41,47)/t24-,25+,33-/m1/s1		chebi:22702		lincs	LSM-40288;	;formula	C37H42N6O5
chebi:108236				1-[oxo-(2-oxo-1-benzopyran-3-yl)methyl]-4-piperidinecarboxylic acid methyl ester		COC(=O)C1CCN(CC1)C(=O)C2=CC3=CC=CC=C3OC2=O	C17H17NO5	315.321	InChI=1S/C17H17NO5/c1-22-16(20)11-6-8-18(9-7-11)15(19)13-10-12-4-2-3-5-14(12)23-17(13)21/h2-5,10-11H,6-9H2,1H3	SVGHNFFSCWKXDJ-UHFFFAOYSA-N				lincs	LSM-19613;	;formula	C17H17NO5
chebi:88822				3-Methylhexanal		ZSJUABCTGCNBPF-UHFFFAOYSA-N	3-Methyl-Hexanal	114.186	CCCC(C)CC=O	3-methylhexanal	C7H14O	InChI=1S/C7H14O/c1-3-4-7(2)5-6-8/h6-7H,3-5H2,1-2H3		chebi:35746		cas	19269-28-4;	;hmdb	HMDB32405;	;pmid	17314143;	;formula	C7H14O
chebi:101652				3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide		427.492	C19H26FN3O5S	BAJOMULNWMTCGT-NJAFHUGGSA-N	InChI=1S/C19H26FN3O5S/c1-22-7-9-23(10-8-22)19(25)12-15-5-6-17(18(13-24)28-15)21-29(26,27)16-4-2-3-14(20)11-16/h2-6,11,15,17-18,21,24H,7-10,12-13H2,1H3/t15-,17+,18+/m1/s1	CN1CCN(CC1)C(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F		chebi:35358		lincs	LSM-13015;	;formula	C19H26FN3O5S
chebi:73046				(2E,5Z,7E)-decatrienoylcarnitine		DUQXBEFMRJGSKH-PJQYHSPVSA-N	2-trans,5-cis,7-trans-decatrienoylcarnitine	3-[(2E,5Z,7E)-deca-2,5,7-trienoyloxy]-4-(trimethylammonio)butanoate	(2E,5Z,7E)-deca-2,5,7-trienoylcarnitine	CC\\C=C\\C=C/C\\C=C\\C(=O)OC(CC([O-])=O)C[N+](C)(C)C	C17H27NO4	3-[(2E,5Z,7E)-deca-2,5,7-trienoyloxy]-4-(trimethylazaniumyl)butanoate	InChI=1S/C17H27NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h6-9,11-12,15H,5,10,13-14H2,1-4H3/b7-6+,9-8-,12-11+	309.40060	O-[(2E,5Z,7E)-decatrienoyl]carnitine		chebi:17387		pmid	23315938;	;formula	C17H27NO4
chebi:55427				salicylaldehyde N-tosylimines		N-tosyl salicylaldehyde imines		chebi:55425		
chebi:2443				actinidine		C[C@H]1CCc2c(C)cncc12	(S)-(-)-actidine	147.21696	C10H13N	InChI=1S/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3/t7-/m0/s1	Actinidine	ZHQQRIUYLMXDPP-ZETCQYMHSA-N	(7S)-4,7-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridine				wikipedia	Actinidine;	;cas	524-03-8;	;kegg	C09910;	;hmdb	HMDB30346;	;formula	C10H13N;	;beilstein	81308;	;reaxys	81308;	;knapsack	C00001961;	;pmid	547813	6061704	24233898
chebi:125290				N-[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enyl-5-spiro[indole-3,2'-oxolane]yl]acetamide		508.682	InChI=1S/C28H36N2O5Si/c1-7-15-30-24-13-8-20(29-19(3)32)17-23(24)28(27(30)33)18(2)26(25(35-28)14-16-31)36(5,6)22-11-9-21(34-4)10-12-22/h7-13,17-18,25-26,31H,1,14-16H2,2-6H3,(H,29,32)/t18-,25+,26-,28+/m0/s1	C28H36N2O5Si	GCZNRSZQFGKQHN-KFCPPXMASA-N	C[C@H]1[C@@H]([C@H](O[C@@]12C3=C(C=CC(=C3)NC(=O)C)N(C2=O)CC=C)CCO)[Si](C)(C)C4=CC=C(C=C4)OC				lincs	LSM-36761;	;formula	C28H36N2O5Si
chebi:121733				N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3,4-dimethylbenzamide		InChI=1S/C20H24N2O3S/c1-15-3-6-18(13-16(15)2)20(23)21-19-7-4-17(5-8-19)14-22-9-11-26(24,25)12-10-22/h3-8,13H,9-12,14H2,1-2H3,(H,21,23)	IYIBNPKZDWNTHA-UHFFFAOYSA-N	372.483	C20H24N2O3S	CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)CN3CCS(=O)(=O)CC3)C		chebi:22702		lincs	LSM-33176;	;formula	C20H24N2O3S
chebi:121511				3-[5-(diethylsulfamoyl)-1-methyl-2-benzimidazolyl]propanoic acid [2-(3,5-dichloroanilino)-2-oxoethyl] ester		CZXHKBLFHGFFQK-UHFFFAOYSA-N	C23H26Cl2N4O5S	InChI=1S/C23H26Cl2N4O5S/c1-4-29(5-2)35(32,33)18-6-7-20-19(13-18)27-21(28(20)3)8-9-23(31)34-14-22(30)26-17-11-15(24)10-16(25)12-17/h6-7,10-13H,4-5,8-9,14H2,1-3H3,(H,26,30)	CCN(CC)S(=O)(=O)C1=CC2=C(C=C1)N(C(=N2)CCC(=O)OCC(=O)NC3=CC(=CC(=C3)Cl)Cl)C	541.449				lincs	LSM-32954;	;formula	C23H26Cl2N4O5S
chebi:35558				2H-pyrrole		2H-pyrrole	67.08924	InChI=1S/C4H5N/c1-2-4-5-3-1/h1-3H,4H2	JZIBVTUXIVIFGC-UHFFFAOYSA-N	C4H5N	C1C=CC=N1		chebi:35556		beilstein	1633591;	;formula	C4H5N
chebi:68925				bruceolline N		QKHYSKWZRQYVRE-JYHHGOMKSA-N	C19H27NO9	413.41900	CC(C)(O)[C@@H](O)C[C@]1(O)C(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12	(3R)-3-[(2S)-2,3-dihydroxy-3-methylbutyl]-1-(beta-D-glucopyranosyl)-3-hydroxy-1,3-dihydro-2H-indol-2-one	InChI=1S/C19H27NO9/c1-18(2,27)12(22)7-19(28)9-5-3-4-6-10(9)20(17(19)26)16-15(25)14(24)13(23)11(8-21)29-16/h3-6,11-16,21-25,27-28H,7-8H2,1-2H3/t11-,12+,13-,14+,15-,16-,19-/m1/s1		chebi:35681	chebi:3992	chebi:26878		reaxys	22123615;	;formula	C19H27NO9;	;pmid	22070654
chebi:66532				(+)-subersic acid		410.58880	4-hydroxy-3-{(2E)-3-methyl-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl}benzoic acid	[H][C@@]12CCC(C)=C(CC\\C(C)=C\\Cc3cc(ccc3O)C(O)=O)[C@@]1(C)CCCC2(C)C	InChI=1S/C27H38O3/c1-18(7-10-20-17-21(25(29)30)11-13-23(20)28)8-12-22-19(2)9-14-24-26(3,4)15-6-16-27(22,24)5/h7,11,13,17,24,28H,6,8-10,12,14-16H2,1-5H3,(H,29,30)/b18-7+/t24-,27+/m0/s1	RIYHRKNIDKXDII-UEKCLBEQSA-N	C27H38O3		chebi:25389		reaxys	9817280;	;formula	C27H38O3;	;pmid	15620270
chebi:125426				3-(2-chloro-5-oxo-10-phenothiazinyl)-1-propanamine		InChI=1S/C15H15ClN2OS/c16-11-6-7-15-13(10-11)18(9-3-8-17)12-4-1-2-5-14(12)20(15)19/h1-2,4-7,10H,3,8-9,17H2	306.812	C1=CC=C2C(=C1)N(C3=C(S2=O)C=CC(=C3)Cl)CCCN	C15H15ClN2OS	YGJLHHBXRHEYRU-UHFFFAOYSA-N				lincs	LSM-36914;	;formula	C15H15ClN2OS
chebi:60447				Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t20:0/2,3-OH-26:0)		M(IP)2C-4 (C26)	inositol phosphomannosylinositol phosphoceramide D (20:0/26:0)	CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC	InChI=1S/C64H125NO27P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(67)47(69)63(82)65-42(46(68)43(66)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)40-87-93(83,84)92-62-58(80)54(76)53(75)57(79)61(62)90-64-59(81)49(71)48(70)45(89-64)41-88-94(85,86)91-60-55(77)51(73)50(72)52(74)56(60)78/h42-62,64,66-81H,3-41H2,1-2H3,(H,65,82)(H,83,84)(H,85,86)/t42-,43?,44?,45+,46-,47?,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58+,59-,60-,61+,62+,64?/m0/s1	KVUDWRDHWCQARR-YWFWKPILSA-N	1D-6-O-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]}-myo-inositol 1-[(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyicosyl hydrogen phosphate]	inositol phosphomannosylinositol phosphoceramide D (C26)	(2S,3S)-2-[(2,3-dihydroxyhexacosanoyl)amino]-3,4-dihydroxyicosyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[6-O-(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)-D-mannopyranosyl]oxy}cyclohexyl hydrogen phosphate	C64H125NO27P2	M(IP)2C-D (C26)	1402.61530		chebi:65006		pmid	12923229	18296751;	;formula	C64H125NO27P2
chebi:116843				2-[4-(4-fluorophenyl)-2-thiazolyl]-5-methyl-4H-pyrazol-3-one		NGSWSSYWGRGCNV-UHFFFAOYSA-N	CC1=NN(C(=O)C1)C2=NC(=CS2)C3=CC=C(C=C3)F	275.303	C13H10FN3OS	InChI=1S/C13H10FN3OS/c1-8-6-12(18)17(16-8)13-15-11(7-19-13)9-2-4-10(14)5-3-9/h2-5,7H,6H2,1H3				lincs	LSM-28294;	;formula	C13H10FN3OS
chebi:89494				3-Methylsulfinylpropyl isothiocyanate		163.263	LELAOEBVZLPXAZ-UHFFFAOYSA-N	S(=O)(CCCN=C=S)C	InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3	C5H9NOS2	3-Isothiocyanatopropyl methyl sulfoxide	Methylsulfinylpropylisothiocyanate	1-isothiocyanato-3-methanesulfinylpropane	1-Isothiocyanato-3-(methylsulfinyl)propane				cas	505-44-2;	;hmdb	HMDB06095;	;pmid	16289008;	;formula	C5H9NOS2
chebi:34384				4-Aminophenyl ether		4,4'-Oxybisbenzenamine	InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2	C12H12N2O	200.237	4,4'-Oxydianiline	HLBLWEWZXPIGSM-UHFFFAOYSA-N	4-Aminophenyl ether	Nc1ccc(Oc2ccc(N)cc2)cc1		chebi:35618		cas	101-80-4;	;kegg	C14759;	;formula	C12H12N2O
chebi:98542				(3R,6aS,8R,10aS)-8-[2-(cyclopropylmethylamino)-2-oxoethyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		XOXZVIQHUYDNGA-ZJPYXAASSA-N	CC1=C(C(=NO1)C)NC(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)NCC4CC4)O	InChI=1S/C21H32N4O6/c1-12-20(13(2)31-24-12)23-21(28)25-9-15(26)10-29-11-18-17(25)6-5-16(30-18)7-19(27)22-8-14-3-4-14/h14-18,26H,3-11H2,1-2H3,(H,22,27)(H,23,28)/t15-,16-,17+,18-/m1/s1	436.503	C21H32N4O6				lincs	LSM-9921;	;formula	C21H32N4O6
chebi:114188				9H-pyrido[3,4-b]indol-3-ylmethanol		C1=CC=C2C(=C1)C3=CC(=NC=C3N2)CO	C12H10N2O	CPBYHTDUBNSBQM-UHFFFAOYSA-N	InChI=1S/C12H10N2O/c15-7-8-5-10-9-3-1-2-4-11(9)14-12(10)6-13-8/h1-6,14-15H,7H2	198.221				lincs	LSM-25633;	;formula	C12H10N2O
chebi:68867				rel-(+)-(1R,4S,10R)-4-hydroxycembra-2E,7E,11Z-trien-20,10-olide		C20H30O3	(4R*,5E,7S*,10E,13R*)-7-hydroxy-7,11-dimethyl-4-(propan-2-yl)-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one	CC(C)[C@H]1CCC2=C[C@@H](C\\C(C)=C\\CC[C@](C)(O)\\C=C\\1)OC2=O	KLOZYZWTTNSEEN-IBKADNNNSA-N	InChI=1S/C20H30O3/c1-14(2)16-7-8-17-13-18(23-19(17)21)12-15(3)6-5-10-20(4,22)11-9-16/h6,9,11,13-14,16,18,22H,5,7-8,10,12H2,1-4H3/b11-9+,15-6+/t16-,18+,20-/m0/s1	318.45040		chebi:49193	chebi:26878		pmid	22032651;	;formula	C20H30O3
chebi:127106				L-O,2,3-trimethyltyrosine		XOXKSLGPWZNSBO-JTQLQIEISA-N	O,2,3-trimethyl-L-tyrosine	O(C1=C(C(=C(C[C@H](N)C(O)=O)C=C1)C)C)C	C12H17NO3	(2S)-2-amino-3-(4-methoxy-2,3-dimethylphenyl)propanoic acid	223.269	InChI=1S/C12H17NO3/c1-7-8(2)11(16-3)5-4-9(7)6-10(13)12(14)15/h4-5,10H,6,13H2,1-3H3,(H,14,15)/t10-/m0/s1		chebi:83822	chebi:90142		formula	C12H17NO3
chebi:87771				(2Z,4Z)-2-hydroxyhepta-2,4-dienedioic acid		172.136	C(=C\\C=C(\\C(O)=O)/O)\\CC(O)=O	ZBCBETMBSDTINL-NWJCXACMSA-N	C7H8O5	InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-3,8H,4H2,(H,9,10)(H,11,12)/b2-1-,5-3-	(2Z,4Z)-2-hydroxyhepta-2,4-dienedioic acid		chebi:35692	chebi:33823		reaxys	7410551;	;formula	C7H8O5
chebi:86935				S b SA acetate		C30H36O13	604.2155912119999	InChI=1S/C30H36O13/c1-17(31)39-11-9-10-21-12-23(35-5)30(24(13-21)36-6)43-27(16-40-18(2)32)28(41-19(3)33)22-14-25(37-7)29(42-20(4)34)26(15-22)38-8/h9-10,12-15,27-28H,11,16H2,1-8H3/b10-9+	VZZHYTQELVSLBD-MDZDMXLPSA-N	CC(=O)OC/C=C/C1=CC(=C(C(=C1)OC)OC(COC(C)=O)C(C2=CC(=C(C(=C2)OC)OC(C)=O)OC)OC(C)=O)OC				formula	C30H36O13
chebi:62267				alpha-Neu5Gc-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer		alpha-Neu5Gc-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	GM3-NeuGc	alpha-Neu5Gc-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer	GM3(Gc)	C42H73N2O22R	958.02920	Neu5Gc(alpha2-3)Gal(beta1-4)Glc(beta1-1)Cer	(Gal)1 (Glc)1 (Neu5Gc)1 (Cer)1	(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 3,5-dideoxy-5-(glycoloylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	Neu5Gcalpha2-3Galbeta1-4Glcbeta1-1'Cer	alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide		chebi:36544		kegg	G00258;	;pmid	1379980	18669916	2449247;	;formula	C42H73N2O22R
chebi:69395				(5S,7R,8R,9R,10S)-(-)-7,8-seco-7,8-oxacassa-13,15-diene-7,17-diol		320.46630	AXIGYXLFTGICHT-HBWRTXEVSA-N	C20H32O3	[H][C@@]12O[C@@H](O)C[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CCC(C=C)=C2CO	InChI=1S/C20H32O3/c1-5-13-7-8-15-18(14(13)12-21)23-17(22)11-16-19(2,3)9-6-10-20(15,16)4/h5,15-18,21-22H,1,6-12H2,2-4H3/t15-,16-,17+,18-,20+/m0/s1				pmid	21894904;	;formula	C20H32O3
chebi:39068				cis-chlordane		alpha-Chlordane	InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8+,9-/m1/s1	(1S,2S,3aS,4S,7R,7aR)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene	C10H6Cl8	409.77624	(1R,2R,3S,4R,6R,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0(2,6)]dec-8-ene	BIWJNBZANLAXMG-IDTQJTQFSA-N	(1alpha,2alpha,3aalpha,4beta,7beta,7aalpha)-1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methano-1H-indene	[H][C@@]12C[C@@H](Cl)[C@@H](Cl)[C@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl		chebi:34623		cas	5103-71-9;	;beilstein	2221008;	;formula	C10H6Cl8
chebi:67786				trigoxyphin B		[H][C@@]12O[C@]1(C)[C@@H](O)[C@]1(O)C(=O)[C@@H](C)C[C@@]1([H])[C@]13OC4(O[C@]([H])([C@]21[H])[C@@](O4)([C@@H](OC(=O)c1ccccc1)[C@H]3C)C(C)=C)c1ccccc1	InChI=1S/C34H36O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-15,18-19,22-23,25-27,29,37-38H,1,16H2,2-5H3/t18-,19+,22+,23-,25-,26-,27+,29+,30-,31+,32-,33-,34?/m0/s1	C34H36O9	VUPIVOZJYBEXBH-CNRLWDEJSA-N	588.64420				chemspider	25048591;	;pmid	21192108;	;formula	C34H36O9
chebi:130734				[(8R,9S,10R)-9-[4-(2-methylphenyl)phenyl]-6-(phenylmethyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		CC1=CC=CC=C1C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)S(=O)(=O)CC5=CC=CC=C5	InChI=1S/C29H34N2O3S/c1-22-9-5-6-12-26(22)24-13-15-25(16-14-24)29-27-19-30(17-7-8-18-31(27)28(29)20-32)35(33,34)21-23-10-3-2-4-11-23/h2-6,9-16,27-29,32H,7-8,17-21H2,1H3/t27-,28-,29-/m0/s1	C29H34N2O3S	490.659	TYDVUMQVQAFQQR-AWCRTANDSA-N				lincs	LSM-42283;	;formula	C29H34N2O3S
chebi:72354				phosphatidylethanolamine 46:1		C51H100NO8P	PE 46:1	phosphatidylethanolamine(46:1)	886.3154	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PE(46:1)		chebi:64612		formula	C51H100NO8P
chebi:87980				(2R)-2-[(1R)-1-hydroxy-20-\{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl\}icosyl]hexacosanoate		C81 alpha-mycolate (l=18, m=10, n=19, p=23)	C81 alpha-mycolate (C55/C26)	C(CCCCCCCCC1C(CCCCCCCCCCC2C(CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](C([O-])=O)CCCCCCCCCCCCCCCCCCCCCCCC)C2)C1)CCCCCCCCCC	DBEVGXIYWUUDPS-IXLNILOOSA-M	C81H157O3	InChI=1S/C81H158O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-29-33-37-41-45-53-59-65-71-79(81(83)84)80(82)72-66-60-54-46-42-38-34-30-26-28-32-36-40-44-50-56-62-68-76-74-78(76)70-64-58-52-48-47-51-57-63-69-77-73-75(77)67-61-55-49-43-39-35-31-27-20-18-16-14-12-10-8-6-4-2/h75-80,82H,3-74H2,1-2H3,(H,83,84)/p-1/t75?,76?,77?,78?,79-,80-/m1/s1	1179.115	(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate		chebi:59835	chebi:87903		pmid	97292;	;formula	C81H157O3
chebi:82679				7-oxolithocholic acid		7-oxo-3alpha-hydroxycholan-24-oic acid	InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1	(3alpha,5beta)-3-hydroxy-7-oxocholan-24-oic acid	C24H38O4	390.55610	3alpha-hydroxy-7-oxo-5beta-cholan-24-oic acid	DXOCDBGWDZAYRQ-AURDAFMXSA-N	7-Ketolithocholic acid	3alpha-Hydroxy-7-oxo-5beta-cholanic acid	C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O	Nutriacholic acid	3-alpha-Hydroxy-7-oxo-5-beta-cholan-24-oic acid	7-oxolithocholic acid		chebi:3098		hmdb	HMDB00467;	;formula	C24H38O4;	;lipid_maps_instance	LMST04010150;	;cas	4651-67-6;	;reaxys	3222783;	;pmid	3943699	7380227	3943698	13525374	6631218	4090568	4063074	3480039	21453287	520764	7084613	23933573	7435569	2912152	4016150	2401860	2811609
chebi:78397				5-(2-oxoethylideneamino)-6-D-ribitylaminouracil		OC[C@@H](O)[C@@H](O)[C@@H](O)CNc1[nH]c(=O)[nH]c(=O)c1\\N=C\\C=O	316.26730	5-OE-RU	InChI=1S/C11H16N4O7/c16-2-1-12-7-9(14-11(22)15-10(7)21)13-3-5(18)8(20)6(19)4-17/h1-2,5-6,8,17-20H,3-4H2,(H3,13,14,15,21,22)/b12-1+/t5-,6+,8-/m0/s1	C11H16N4O7	PUEQUELBQOQOOV-GJQDMXJLSA-N	1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxoethylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol				pdbechem	2L4;	;pmid	24695216;	;formula	C11H16N4O7
chebi:121440				4-[4-[[1-[(4-methoxyphenyl)methyl]-5-tetrazolyl]-(3-pyridinyl)methyl]-1-piperazinyl]phenol		InChI=1S/C25H27N7O2/c1-34-23-10-4-19(5-11-23)18-32-25(27-28-29-32)24(20-3-2-12-26-17-20)31-15-13-30(14-16-31)21-6-8-22(33)9-7-21/h2-12,17,24,33H,13-16,18H2,1H3	MSXLTLOPFIFHLJ-UHFFFAOYSA-N	457.529	COC1=CC=C(C=C1)CN2C(=NN=N2)C(C3=CN=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)O	C25H27N7O2				lincs	LSM-32883;	;formula	C25H27N7O2
chebi:98258				methyl (2S,3S,3aR,9bR)-3-(hydroxymethyl)-1-(oxan-4-ylmethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate		362.421	C19H26N2O5	InChI=1S/C19H26N2O5/c1-25-19(24)18-14(11-22)13-10-20-15(3-2-4-16(20)23)17(13)21(18)9-12-5-7-26-8-6-12/h2-4,12-14,17-18,22H,5-11H2,1H3/t13-,14-,17+,18-/m0/s1	HJKBIQDSPUJSJY-ZZCKCESHSA-N	COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=O)C=CC=C3[C@@H]2N1CC4CCOCC4)CO		chebi:46874		lincs	LSM-9637;	;formula	C19H26N2O5
chebi:38681				4-(methylsulfanyl)-m-cresol		154.23040	Methylthiomethylphenol	3-Methyl-4-(1-methylthio)phenol	InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3	VKALYYFVKBXHTF-UHFFFAOYSA-N	4-(Methylthio)-m-cresol	3-methyl-4-(methylsulfanyl)phenol	C8H10OS	CSc1ccc(O)cc1C		chebi:35683		beilstein	1210322;	;cas	3120-74-9;	;formula	C8H10OS
chebi:85678				(3R)-3-hydroxy fatty acid		C3H5O3R	O[C@H]([*])CC(O)=O	(3R)-beta-hydroxy fatty acid	(3R)-3-hydroxy fatty acids	(3R)-beta-hydroxy fatty acids		chebi:59845		formula	C3H5O3R
chebi:82573				gamma-Hydroxy-3-pyridinebutanoate		181.18850	STZOZPPVGWNSMC-UHFFFAOYSA-N	InChI=1S/C9H11NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2,(H,12,13)	C9H11NO3	OC(CCC(O)=O)c1cccnc1				cas	15569-97-8;	;kegg	C19579;	;formula	C9H11NO3
chebi:70085				3-(4-hydroxy-3,5-dimethoxyphenyl)propanoylpyrrole		275.29980	InChI=1S/C15H17NO4/c1-19-12-9-11(10-13(20-2)15(12)18)5-6-14(17)16-7-3-4-8-16/h3-4,7-10,18H,5-6H2,1-2H3	C15H17NO4	LTAWLNXRMOAJDO-UHFFFAOYSA-N	COc1cc(CCC(=O)n2cccc2)cc(OC)c1O		chebi:51683		pmid	21158422;	;formula	C15H17NO4
chebi:29114		chebi:927	chebi:19368	chebi:11446		2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine		InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1	2,5-Diamino-6-hydroxy-4-(5'-phosphoribosylamino)-pyrimidine	Nc1nc(O)c(N)c(N[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)n1	353.22600	OCLCLRXKNJCOJD-UMMCILCDSA-N	2,5-diamino-6-hydroxy-4-(5-phosphoribosylamino)pyrimidine	1-deoxy-1-[(2,5-diamino-6-hydroxypyrimidin-3-yl)amino]-beta-D-ribofuranose 5-(dihydrogen phosphate)	C9H16N5O8P	N-(2,5-diamino-6-hydroxypyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine				kegg	C01304;	;formula	C9H16N5O8P
chebi:132331				citral dimethyl acetal		C12H22O2	ZSKAJFSSXURRGL-UHFFFAOYSA-N	1,1-dimethoxy-3,7-dimethylocta-2,6-diene	3,7-dimethyl-2,6-octadienal dimethyl acetal	O(C(C=C(CCC=C(C)C)C)OC)C	Citral dimethylacetal	1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene	InChI=1S/C12H22O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,9,12H,6,8H2,1-5H3	198.302				cas	7549-37-3;	;patent	WO9945912	WO2009063807	EP1061907	WO2009063931;	;pmid	16185885	25934692	8206439;	;formula	C12H22O2;	;reaxys	1706336
chebi:110431				2-[(1S,3R,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCCC5=CC=CC=C5	519.565	OEYUNRREIFVABF-OEZGUAFWSA-N	C29H30FN3O5	InChI=1S/C29H30FN3O5/c30-23-8-4-5-9-24(23)33-29(36)32-19-10-11-25-21(14-19)22-15-20(37-26(17-34)28(22)38-25)16-27(35)31-13-12-18-6-2-1-3-7-18/h1-11,14,20,22,26,28,34H,12-13,15-17H2,(H,31,35)(H2,32,33,36)/t20-,22-,26+,28+/m1/s1				lincs	LSM-21878;	;formula	C29H30FN3O5
chebi:86815				lignin cw compound-292		226.120509056	C12H18O4	InChI=1S/C12H18O4/c1-5-9(13)8-6-10(14-2)12(16-4)11(7-8)15-3/h6-7,9,13H,5H2,1-4H3	CCC(C1=CC(=C(C(=C1)OC)OC)OC)O	FLYMDKWKEGXJLA-UHFFFAOYSA-N				formula	C12H18O4
chebi:64331				phosphoroselenoic acid		160.96000	OP(O)([SeH])=O	InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)	selenophosphate, neutral charge	phosphoroselenoic O,O,Se-acid	Selenophosphoric acid	H3O3PSe	JRPHGDYSKGJTKZ-UHFFFAOYSA-N				kegg	C05172;	;formula	H3O3PSe
chebi:122200				3-(5-bromo-2-furanyl)-N-[(4-methylphenyl)methyl]-2-propenamide		InChI=1S/C15H14BrNO2/c1-11-2-4-12(5-3-11)10-17-15(18)9-7-13-6-8-14(16)19-13/h2-9H,10H2,1H3,(H,17,18)	MXCPSRWEMZBKLR-UHFFFAOYSA-N	320.181	CC1=CC=C(C=C1)CNC(=O)C=CC2=CC=C(O2)Br	C15H14BrNO2				lincs	LSM-33643;	;formula	C15H14BrNO2
chebi:92163				1-(6-chloro-2-pyridinyl)-4-piperidinamine		WPVVMKYQOMJPIN-UHFFFAOYSA-N	C1CN(CCC1N)C2=NC(=CC=C2)Cl	InChI=1S/C10H14ClN3/c11-9-2-1-3-10(13-9)14-6-4-8(12)5-7-14/h1-3,8H,4-7,12H2	C10H14ClN3	211.692		chebi:23665		lincs	LSM-2188;	;formula	C10H14ClN3
chebi:107990				5-chloro-4-[methoxy(phenyl)methyl]-1-methyl-3-phenylpyrazole		C18H17ClN2O	InChI=1S/C18H17ClN2O/c1-21-18(19)15(16(20-21)13-9-5-3-6-10-13)17(22-2)14-11-7-4-8-12-14/h3-12,17H,1-2H3	GNFHAMHITFBPIH-UHFFFAOYSA-N	312.794	CN1C(=C(C(=N1)C2=CC=CC=C2)C(C3=CC=CC=C3)OC)Cl				lincs	LSM-19367;	;formula	C18H17ClN2O
chebi:124941				[(3aR,4R,9bR)-8-[2-(4-fluorophenyl)ethynyl]-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		476.564	ZFXNPHKQAQZOJC-DURWQBQJSA-N	CC1=CC=C(C=C1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C#CC5=CC=C(C=C5)F)N[C@H]3CO	C27H25FN2O3S	InChI=1S/C27H25FN2O3S/c1-18-2-11-22(12-3-18)34(32,33)30-15-14-23-26(17-31)29-25-13-8-20(16-24(25)27(23)30)5-4-19-6-9-21(28)10-7-19/h2-3,6-13,16,23,26-27,29,31H,14-15,17H2,1H3/t23-,26+,27-/m1/s1				lincs	LSM-36400;	;formula	C27H25FN2O3S
chebi:95814				N-[[(2R,3R)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		XXZIILLLBOPLBY-GBPOLFSSSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@H]1CN(C)C(=O)CC3=CC=NC=C3)[C@H](C)CO	InChI=1S/C26H32N4O5/c1-17-14-30(18(2)16-31)26(34)22-11-21(6-5-19(3)32)13-28-25(22)35-23(17)15-29(4)24(33)12-20-7-9-27-10-8-20/h7-11,13,17-19,23,31-32H,12,14-16H2,1-4H3/t17-,18-,19+,23+/m1/s1	480.557	C26H32N4O5		chebi:35618		lincs	LSM-7193;	;formula	C26H32N4O5
chebi:121658				1-ethyl-4-[[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]-2-pyrrolidinone		C18H21F3N4O2	CCN1CC(CC1=O)CN(C)CC2=NC(=NO2)C3=CC=C(C=C3)C(F)(F)F	InChI=1S/C18H21F3N4O2/c1-3-25-10-12(8-16(25)26)9-24(2)11-15-22-17(23-27-15)13-4-6-14(7-5-13)18(19,20)21/h4-7,12H,3,8-11H2,1-2H3	YGKXSUXTJJEUGF-UHFFFAOYSA-N	382.381				lincs	LSM-33101;	;formula	C18H21F3N4O2
chebi:38055				melem		1,3,4,6,7,9,9b-heptaazaphenalene-2,5,8-triamine	melem	YSRVJVDFHZYRPA-UHFFFAOYSA-N	2,5,8-triamino-1,3,4,6,7,9,9b-heptaaza-phenalene	cyamelurotriamide	Nc1nc2nc(N)nc3nc(N)nc(n1)n23	triamino-s-heptazine	2,5,8-triamino-tri-s-triazine	InChI=1S/C6H6N10/c7-1-10-4-12-2(8)14-6-15-3(9)13-5(11-1)16(4)6/h(H6,7,8,9,10,11,12,13,14,15)	218.17924	C6H6N10				cas	1502-47-2;	;beilstein	27284;	;gmelin	241276;	;formula	C6H6N10
chebi:112791				LSM-24201		269.322	PFBJGFQKZPMHFG-UHFFFAOYSA-O	C15H17N4O	InChI=1S/C15H16N4O/c1-2-6-12-11(5-1)13-14(19-12)15(18-9-17-13)16-8-10-4-3-7-20-10/h1-2,5-6,9-10,19H,3-4,7-8H2,(H,16,17,18)/p+1	C1CC(OC1)CNC2=[NH+]C=NC3=C2NC4=CC=CC=C43				lincs	LSM-24201;	;formula	C15H17N4O
chebi:58200				N(5)-methyl-L-glutamine zwitterion		ONXPDKGXOOORHB-BYPYZUCNSA-N	(2S)-2-azaniumyl-5-(methylamino)-5-oxopentanoate	CNC(=O)CC[C@H]([NH3+])C([O-])=O	(2S)-2-ammonio-5-(methylamino)-5-oxopentanoate	C6H12N2O3	InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1	160.17110				formula	C6H12N2O3
chebi:70270				cabraleahydroxylactone acetate		C29H46O4	458.67310	InChI=1S/C29H46O4/c1-18(30)32-23-12-14-26(4)21(25(23,2)3)11-16-28(6)22(26)9-8-19-20(10-15-27(19,28)5)29(7)17-13-24(31)33-29/h19-23H,8-17H2,1-7H3/t19-,20+,21+,22-,23-,26+,27-,28-,29+/m1/s1	CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H](CC[C@@]32C)[C@]2(C)CCC(=O)O2)C1(C)C	CKGAIIJMVWESST-LKJFLBAOSA-N		chebi:47622	chebi:37581		pmid	21087017;	;formula	C29H46O4
chebi:98986				2-[(3R,6aS,8S,10aS)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone		UZQWVSGPDQQYNK-CLAROIROSA-N	C23H34FN3O4	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3CC4=CC(=CC=C4)F)O	435.533	InChI=1S/C23H34FN3O4/c1-25-7-9-26(10-8-25)23(29)12-20-5-6-21-22(31-20)16-30-15-19(28)14-27(21)13-17-3-2-4-18(24)11-17/h2-4,11,19-22,28H,5-10,12-16H2,1H3/t19-,20+,21+,22-/m1/s1				lincs	LSM-10365;	;formula	C23H34FN3O4
chebi:85668				N-octadecanoyl-sn-glycero-3-phosphoethanolamine		N-stearoyl-sn-glycero-3-phosphoethanolamine	InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h22,25-26H,2-21H2,1H3,(H,24,27)(H,28,29)/t22-/m1/s1	GWPSWVKRTQYSAW-JOCHJYFZSA-N	CCCCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)CO	(2R)-2,3-dihydroxypropyl 2-(octadecanoylamino)ethyl hydrogen phosphate	481.60350	C23H48NO7P		chebi:85658		formula	C23H48NO7P
chebi:116965				2-[(3-methyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)thio]-N-(4-methylphenyl)acetamide		CC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C(=O)N2C)NC4=CC=CC=C43	C20H18N4O2S	378.449	TUWKZBRJNSSHKT-UHFFFAOYSA-N	InChI=1S/C20H18N4O2S/c1-12-7-9-13(10-8-12)21-16(25)11-27-20-23-17-14-5-3-4-6-15(14)22-18(17)19(26)24(20)2/h3-10,22H,11H2,1-2H3,(H,21,25)				lincs	LSM-28413;	;formula	C20H18N4O2S
chebi:68267				Platencinic acid glycerol ester		InChI=1S/C20H28O5/c1-13-10-20-7-3-14(13)9-16(20)19(2,17(23)4-8-20)6-5-18(24)25-12-15(22)11-21/h4,8,14-16,21-22H,1,3,5-7,9-12H2,2H3/t14-,15?,16-,19-,20+/m0/s1	FYKIZBPSTADBEK-HEXGFAOWSA-N	348.43330	C20H28O5	[H][C@@]12CC[C@]3(CC1=C)C=CC(=O)[C@@](C)(CCC(=O)OCC(O)CO)[C@]3([H])C2		chebi:35759		pmid	21214253;	;formula	C20H28O5
chebi:84917				24-methylpentacosan-1-ol		24-methylpentacosan-1-ol	C26H54O	InChI=1S/C26H54O/c1-26(2)24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27/h26-27H,3-25H2,1-2H3	382.70640	XCAKLCDEUPZJOI-UHFFFAOYSA-N	CC(C)CCCCCCCCCCCCCCCCCCCCCCCO		chebi:77396		reaxys	1783181;	;formula	C26H54O
chebi:128793				1-[(1S)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-cyclopropylethanone		C30H36ClN3O3	522.079	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)C(=O)CC5CC5)CC6=CC=CC=C6Cl)CO	InChI=1S/C30H36ClN3O3/c1-32-25-16-22(37-2)9-10-23(25)28-29(32)26(18-35)34(17-21-5-3-4-6-24(21)31)19-30(28)11-13-33(14-12-30)27(36)15-20-7-8-20/h3-6,9-10,16,20,26,35H,7-8,11-15,17-19H2,1-2H3/t26-/m1/s1	MDSJDARPNRSSLZ-AREMUKBSSA-N				lincs	LSM-40345;	;formula	C30H36ClN3O3
chebi:76646				(2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,9Z,12Z,15Z,18Z,21Z)-tetracosa-2,9,12,16,18,21-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	C45H70N7O17P3S	InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5-,9-8-,12-11-,15-14-,18-17-,25-24+/t34-,38-,39-,40+,44-/m1/s1	MMZJVINJFSRJOK-CYNJBPNESA-N	(2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-coenzyme A	1106.06000		chebi:61910	chebi:51006		formula	C45H70N7O17P3S
chebi:100813				1-(3-chlorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		InChI=1S/C24H31ClN4O4/c1-15-12-26-16(2)14-33-21-9-8-19(11-20(21)23(30)29(3)13-22(15)32-4)28-24(31)27-18-7-5-6-17(25)10-18/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16-,22+/m0/s1	474.981	C24H31ClN4O4	WJKSFTDVZIMVMK-PONJGIIJSA-N	C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-12187;	;formula	C24H31ClN4O4
chebi:58361				diphthinate		298.33820	C[N+](C)(C)[C@@H](CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C([O-])=O	C13H22N4O4	(2S)-4-{4-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl}-2-(trimethylazaniumyl)butanoate	CBQVLMCHMFGPMX-UWVGGRQHSA-N	InChI=1S/C13H22N4O4/c1-17(2,3)10(13(20)21)4-5-11-15-7-8(16-11)6-9(14)12(18)19/h7,9-10H,4-6,14H2,1-3H3,(H2-,15,16,18,19,20,21)/t9-,10-/m0/s1				formula	C13H22N4O4
chebi:76123				bumadizone calcium		calcium bis{2-[(1,2-diphenylhydrazino)carbonyl]hexanoate}	InChI=1S/2C19H22N2O3.Ca/c2*1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15;/h2*4-13,17,20H,2-3,14H2,1H3,(H,23,24);/q;;+2/p-2	[Ca++].CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1.CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1	RKINNRASCJRSHD-UHFFFAOYSA-L	Calcium-N-n-butylmalonic acid N,N'-diphenylhydrazide	690.84100	C38H42CaN4O6	anhydrous bumadizone calcium	Butylmalonic acid mono(1,2-diphenylhydrazide) calcium	bumadizone calcium salt				cas	34461-73-9;	;wikipedia	Bumadizone;	;pmid	208174	4801213	335681	331502	4209902;	;formula	C38H42CaN4O6
chebi:89729				(Z)-3-Phenyl-2-propenal		KJPRLNWUNMBNBZ-DAXSKMNVSA-N	3-Phenyl-(Z)-2-Propenal	cis-Cinnamaldehyde	132.160	cis-Cinnamic aldehyde	(2Z)-3-phenylprop-2-enal	InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4-	(Z)-Cinnamaldehyde	C1=CC=C(C=C1)/C=C\\C=O	C9H8O	(Z)-Cinnamylaldehyde		chebi:23245		cas	57194-69-1;	;wikipedia	Cinnamaldehyde;	;hmdb	HMDB32072;	;pmid	19167006	24421258;	;formula	C9H8O
chebi:101753				(2R,3R,3aS,9bS)-1-(cyclohexylmethyl)-N-ethyl-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		373.490	ZLPHSXDBJGBVPE-YAJHFMINSA-N	InChI=1S/C21H31N3O3/c1-2-22-21(27)20-16(13-25)15-12-23-17(9-6-10-18(23)26)19(15)24(20)11-14-7-4-3-5-8-14/h6,9-10,14-16,19-20,25H,2-5,7-8,11-13H2,1H3,(H,22,27)/t15-,16-,19+,20-/m1/s1	CCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=O)C=CC=C3[C@H]2N1CC4CCCCC4)CO	C21H31N3O3		chebi:22475		lincs	LSM-13115;	;formula	C21H31N3O3
chebi:90627				2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide		2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide	450.515	InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)	C22H22N6O3S	C1=C(C(=CC=N1)N2CCNCC2)NC(C3=CSC(=N3)N4C(C5=C(C4)C=CC(=C5)OC)=O)=O	KLJVDMAOKMSBQX-UHFFFAOYSA-N		chebi:74222	chebi:35618		pdbechem	1AM;	;reaxys	18325535;	;formula	C22H22N6O3S;	;pmid	23535330
chebi:125541				N'-hydroxy-N-[(4-phenylphenyl)methylideneamino]heptanediamide		C1=CC=C(C=C1)C2=CC=C(C=C2)C=NNC(=O)CCCCCC(=O)NO	InChI=1S/C20H23N3O3/c24-19(9-5-2-6-10-20(25)23-26)22-21-15-16-11-13-18(14-12-16)17-7-3-1-4-8-17/h1,3-4,7-8,11-15,26H,2,5-6,9-10H2,(H,22,24)(H,23,25)	AEIVDBATQVVQFS-UHFFFAOYSA-N	353.416	C20H23N3O3				lincs	LSM-37056;	;formula	C20H23N3O3
chebi:85411				sn-glycero-3-phosphoglycerol		(2R)-2,3-dihydroxypropyl 2,3-dihydroxypropyl hydrogen phosphate	OCC(O)COP(O)(=O)OC[C@H](O)CO	C6H15O8P	246.15230	InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/t5-,6?/m1/s1	LLCSXHMJULHSJN-LWOQYNTDSA-N		chebi:5457		reaxys	27152782;	;formula	C6H15O8P
chebi:77142				dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose(2-)		dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose	571.36730	C18H27N3O14P2	IKOVYVWEGRIBDT-JGQKHYKVSA-L	InChI=1S/C18H29N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/p-2/t10-,11-,12+,13+,14+,15-,18-/m0/s1	CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)N=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O				metacyc	CPD-16428;	;formula	C18H27N3O14P2;	;pmid	20866105	18983146
chebi:60468				ditrans,polycis-undecaprenyl phosphate		Undecaprenyl phosphate	InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-	C55H91O4P	UFPHFKCTOZIAFY-NTDVEAECSA-N	ditrans,octacis-Undecaprenyl phosphate	(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl dihydrogen phosphate	847.28240	ditrans,polycis-undecaprenol phosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(O)=O		chebi:27193		kegg	C17556;	;formula	C55H91O4P
chebi:93312				N'-(3-chlorophenyl)-N-[(3-chlorophenyl)methylidene]methanimidamide		277.149	InChI=1S/C14H10Cl2N2/c15-12-4-1-3-11(7-12)9-17-10-18-14-6-2-5-13(16)8-14/h1-10H	IVDUVYRBLGSJAO-UHFFFAOYSA-N	C1=CC(=CC(=C1)Cl)C=NC=NC2=CC(=CC=C2)Cl	C14H10Cl2N2				lincs	LSM-3669;	;formula	C14H10Cl2N2
chebi:65336				acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4-)		937.65400	InChI=1S/C28H46N7O21P3S/c1-13(36)60-7-6-30-16(37)4-5-31-25(42)22(41)28(2,3)10-52-59(48,49)56-58(46,47)51-9-15-19(39)21(26(53-15)35-12-34-17-23(29)32-11-33-24(17)35)55-27-20(40)18(38)14(54-27)8-50-57(43,44)45/h11-12,14-15,18-22,26-27,38-41H,4-10H2,1-3H3,(H,30,37)(H,31,42)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-4/t14-,15-,18-,19-,20-,21-,22+,26-,27+/m1/s1	acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-coenzyme A(4-)	CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12	acetyl 2'-(5''-phosphoribosyl)-3'-dephospho-CoA	C28H42N7O21P3S	WOVNUYQNJCXFOM-FHTDTEFWSA-J				formula	C28H42N7O21P3S
chebi:73883				UDP-alpha-D-apiose(2-)		SYVORCSTSYHSPN-UXAZDEAISA-L	534.25990	5'-O-{[({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy}phosphinato)oxy]phosphinato}uridine	InChI=1S/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/p-2/t6-,8-,9-,10+,11-,12-,14-/m1/s1	UDP-alpha-D-apiose	C14H20N2O16P2	uridine 5'-{3-[3-C-(hydroxymethyl)-alpha-D-erythrofuranosyl] diphosphate}	OC[C@@]1(O)CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O		chebi:57572		formula	C14H20N2O16P2
chebi:44048				N-\{[4-([(2-amino-4-oxo-3,4-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]\{(2E)-3-[4-carbamoyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-yl]prop-2-enoyl\}amino)phenyl]carbonyl\}-L-glutamic acid		N-{[4-([(2-amino-4-oxo-3,4-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]{(2E)-3-[4-carbamoyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-yl]prop-2-enoyl}amino)phenyl]carbonyl}-L-glutamic acid	C32H34N9O15P	InChI=1S/C32H34N9O15P/c33-27(47)24-19(41(13-35-24)30-26(46)25(45)20(56-30)12-55-57(52,53)54)8-9-21(42)40(11-15-3-6-17-23(36-15)29(49)39-32(34)38-17)16-4-1-14(2-5-16)28(48)37-18(31(50)51)7-10-22(43)44/h1-6,8-9,13,18,20,25-26,30,45-46H,7,10-12H2,(H2,33,47)(H,37,48)(H,43,44)(H,50,51)(H2,52,53,54)(H3,34,38,39,49)/b9-8+/t18-,20+,25+,26+,30+/m0/s1	XRZABKCMPVBQFX-UGTLBTQMSA-N	815.63778	[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)c1c([H])c([H])c(c([H])c1[H])N(C(=O)C(\\[H])=C(/[H])c1c(nc([H])n1[C@]1([H])O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H])C(=O)N([H])[H])C([H])([H])c1nc2c(nc(N([H])[H])n([H])c2=O)c([H])c1[H])C(=O)O[H]	2-[4-((2-AMINO-4-OXO-3,4-DIHYDRO-PYRIDO[3,2-D]PYRIMIDIN-6-YLMETHYL)-{3-[5-CARBAMOYL-3-(3,4- DIHYDROXY-5-PHOSPHONOOXYMETHYL-TETRAHYDRO-FURAN-2-YL)-3H-IMIDAZOL-4-YL]-ACRYLOYL}-AMINO)-BENZOYLAMINO]- PENTANEDIOIC ACID		chebi:21650		pdbechem	MS1;	;formula	C32H34N9O15P
chebi:92827				4-(2-benzamidoethylamino)-1-piperidinecarboxylic acid ethyl ester		CCOC(=O)N1CCC(CC1)NCCNC(=O)C2=CC=CC=C2	C17H25N3O3	319.399	VNRSRVXFGIQMBW-UHFFFAOYSA-N	InChI=1S/C17H25N3O3/c1-2-23-17(22)20-12-8-15(9-13-20)18-10-11-19-16(21)14-6-4-3-5-7-14/h3-7,15,18H,2,8-13H2,1H3,(H,19,21)		chebi:33575		lincs	LSM-3045;	;formula	C17H25N3O3
chebi:97214				1-(2-fluorophenyl)-3-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		HTKHLCDDEOIAQO-HHJKRLRDSA-N	InChI=1S/C27H37FN4O4/c1-6-13-32-15-18(2)25(35-5)16-31(4)26(33)21-14-20(11-12-24(21)36-17-19(32)3)29-27(34)30-23-10-8-7-9-22(23)28/h7-12,14,18-19,25H,6,13,15-17H2,1-5H3,(H2,29,30,34)/t18-,19+,25-/m1/s1	500.607	C27H37FN4O4	CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)OC[C@@H]1C)C)OC)C		chebi:24995		lincs	LSM-8593;	;formula	C27H37FN4O4
chebi:91589				LSM-1395		SLIRURSWQCRWFG-UHFFFAOYSA-N	810.976	C46H58N4O9	CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)C(=O)OC)CC)OC)C(=O)OC)O	InChI=1S/C46H58N4O9/c1-8-42(54)23-27-24-45(40(52)58-6,36-29(15-19-49(25-27)26-42)28-13-10-11-14-32(28)47-36)31-21-30-33(22-34(31)56-4)48(3)39-44(30)17-20-50-18-12-16-43(9-2,38(44)50)35(37(51)57-5)46(39,55)41(53)59-7/h10-14,16,21-22,27,35,38-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3				lincs	LSM-1395;	;formula	C46H58N4O9
chebi:14649				NMN(-)		NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O	C11H14N2O8P	3-carbamoyl-1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridinium	333.21130	beta-nicotinamide D-ribonucleotide	InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p-1/t7-,8-,9-,11-/m1/s1	DAYLJWODMCOQEW-TURQNECASA-M				beilstein	5153835;	;formula	C11H14N2O8P
chebi:86530				1,2-diguaiacylpropane-1,3-diol		C17H20O6	DFUOJBWSSSODTR-UHFFFAOYSA-N	COc1cc(ccc1O)C(O)C(CO)c1ccc(O)c(OC)c1	1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol	320.33710	InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3		chebi:25235		reaxys	1892302;	;formula	C17H20O6
chebi:129271				N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)CC5=CC6=C(C=C5)OCO6)[C@H](C)CO	InChI=1S/C35H40N4O6/c1-22-16-39(23(2)20-40)35(42)28-15-26(36-34(41)14-25-18-38(4)29-8-6-5-7-27(25)29)10-12-30(28)45-33(22)19-37(3)17-24-9-11-31-32(13-24)44-21-43-31/h5-13,15,18,22-23,33,40H,14,16-17,19-21H2,1-4H3,(H,36,41)/t22-,23-,33-/m1/s1	JVQYZDSRPVTFBX-JJWUTGECSA-N	612.717	C35H40N4O6				lincs	LSM-40822;	;formula	C35H40N4O6
chebi:96917				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(7-quinolinylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=CC=N4)C=C3)N=N2)[C@H](C)CO	InChI=1S/C26H36N6O3/c1-19-13-32(20(2)17-33)26(34)7-5-11-31-15-23(28-29-31)18-35-25(19)16-30(3)14-21-8-9-22-6-4-10-27-24(22)12-21/h4,6,8-10,12,15,19-20,25,33H,5,7,11,13-14,16-18H2,1-3H3/t19-,20-,25+/m1/s1	C26H36N6O3	480.603	PJEXWGOYWCOKCP-FHAGJXEFSA-N		chebi:24995		lincs	LSM-8296;	;formula	C26H36N6O3
chebi:521393				3,5-di-O-caffeoyl-muco-quinic acid		(3R,5S)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4-dihydroxycyclohexanecarboxylic acid	KRZBCHWVBQOTNZ-KZIMDKONSA-N	O[C@H]1[C@@H](C[C@@](O)(C[C@@H]1OC(=O)\\C=C\\c1ccc(O)c(O)c1)C(O)=O)OC(=O)\\C=C\\c1ccc(O)c(O)c1	C25H24O12	3,5-di-O-caffeoyl-muco-quinic acid	InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20+,23+,25-	516.45090		chebi:36123		beilstein	7399519;	;pmid	18029179;	;formula	C25H24O12
chebi:52859				choline hydrogen sulfate		N,N,N-trimethyl-2-(sulfooxy)ethanaminium	choline sulfate	C5H14NO4S	184.23400	WXCQAWGXWVRCGP-UHFFFAOYSA-O	C[N+](C)(C)CCOS(O)(=O)=O	InChI=1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3/p+1		chebi:23216	chebi:35267		cas	16655-25-7;	;beilstein	4133268;	;formula	C5H14NO4S
chebi:98929				LSM-10308		CC(C)NC(=O)N1[C@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)C(=O)N(C)C)[C@@H]1[C@@H]([C@H]2CO)C(=O)O	482.530	InChI=1S/C25H30N4O6/c1-13(2)26-25(35)29-19-11-28-18(21(29)20(24(33)34)17(19)12-30)9-8-16(23(28)32)14-6-5-7-15(10-14)22(31)27(3)4/h5-10,13,17,19-21,30H,11-12H2,1-4H3,(H,26,35)(H,33,34)/t17-,19-,20+,21+/m0/s1	HBVVCYLQQFLTLW-MJUUVYJYSA-N	C25H30N4O6				lincs	LSM-10308;	;formula	C25H30N4O6
chebi:57810				UDP-4-dehydro-6-deoxy-D-glucose(2-)		UDP-4-dehydro-6-deoxy-D-glucose dianion	C15H20N2O16P2	546.27060	uridine 5'-[3-(6-deoxy-D-xylo-hexopyranosyl-4-ulose ) diphosphate]	C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O	DDWGQQADOIMFOI-JOCQNMFKSA-L	InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-2/t5-,6-,9-,10+,11-,12-,13-,14?/m1/s1				formula	C15H20N2O16P2
chebi:101011				LSM-12384		598.690	InChI=1S/C34H38N4O6/c1-21-16-38(22(2)18-39)33(40)32-31(26-11-7-8-12-27(26)37(32)4)25-10-6-5-9-23(25)19-42-30(21)17-36(3)34(41)35-24-13-14-28-29(15-24)44-20-43-28/h5-15,21-22,30,39H,16-20H2,1-4H3,(H,35,41)/t21-,22+,30-/m1/s1	C34H38N4O6	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)C6=CC=CC=C6N2C)[C@@H](C)CO	KFLLAZWDLYDTFJ-VDZJOXJSSA-N		chebi:46867		lincs	LSM-12384;	;formula	C34H38N4O6
chebi:109147				N-[3-(2-methylcyclohexyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-1,3-benzothiazol-2-amine		CC1CCCCC1N2CNC(=NC2)NC3=NC4=CC=CC=C4S3	FDWGGRWUHUOODU-UHFFFAOYSA-N	329.465	C17H23N5S	InChI=1S/C17H23N5S/c1-12-6-2-4-8-14(12)22-10-18-16(19-11-22)21-17-20-13-7-3-5-9-15(13)23-17/h3,5,7,9,12,14H,2,4,6,8,10-11H2,1H3,(H2,18,19,20,21)				lincs	LSM-20544;	;formula	C17H23N5S
chebi:113056				4-[3-[methyl(2-phenylethyl)amino]butyl]phenol		283.409	CC(CCC1=CC=C(C=C1)O)N(C)CCC2=CC=CC=C2	KJAVDHZFEIJNMJ-UHFFFAOYSA-N	C19H25NO	InChI=1S/C19H25NO/c1-16(8-9-18-10-12-19(21)13-11-18)20(2)15-14-17-6-4-3-5-7-17/h3-7,10-13,16,21H,8-9,14-15H2,1-2H3		chebi:32877		lincs	LSM-24466;	;formula	C19H25NO
chebi:70333				3beta,11alpha-dihydroxyergosta-8,24(28)-dien-7-one		428.64720	InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)21-9-10-22-25-23(30)14-19-13-20(29)11-12-27(19,5)26(25)24(31)15-28(21,22)6/h16,18-22,24,29,31H,3,7-15H2,1-2,4-6H3/t18-,19-,20+,21-,22+,24-,27+,28-/m1/s1	C28H44O3	IWSQIMKLMWQADE-MOKAYLCWSA-N	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C([C@H](O)C[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3=O	(3beta,5alpha,11alpha)-3,11-dihydroxyergosta-8,24(28)-dien-7-one		chebi:47789	chebi:36836		pmid	21043476;	;formula	C28H44O3;	;reaxys	21092009
chebi:31539				epalrestat		epalrestat	ONO-2	epalrestatum	ONO 2	319.39900	ONO-2235	{(5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid	C\\C(\\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/c1ccccc1	InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-	5-((Z,E)-beta-methylcinnamylidene)-4-oxo-2-thioxo-3-thiazolidineacetic acid	CHNUOJQWGUIOLD-NFZZJPOKSA-N	Kinedak	Ono 2235	C15H13NO3S2	5-((1Z,2E)-2-methyl-3-phenylpropenylidene)-4-oxo-2-thioxo-3-thiazolidineacetic acid		chebi:25384		wikipedia	Epalrestat;	;pdbechem	EPR;	;kegg	D01688;	;formula	C15H13NO3S2;	;cas	82159-09-9;	;patent	EP47109	US4464382;	;pmid	22820572	24363998	19716319	23426701	3025043;	;reaxys	4236712
chebi:21834				N4-(N-acetyl-beta-D-glucosaminyl-1,2alpha-D-mannosyl-1,3-(R(1)-alpha-1,6)-beta-D-mannosyl-beta-N-acetyl-1,4-D-glucosaminyl-1,4-N-acetyl-D-glucosaminyl)asparagine		N4-(N-acetyl-beta-D-glucosaminyl-1,2alpha-D-mannosyl-1,3-(R(1)-alpha-1,6)-beta-D-mannosyl-beta-N-acetyl-1,4-D-glucosaminyl-1,4-N-acetyl-D-glucosaminyl)asparagine		chebi:21836		kegg	C04941;	;formula	
chebi:88871				PC(22:2(13Z,16Z)/20:2(11Z,14Z))		GPCho(22:2n6/20:2n6)	C([C@@](COC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(22:2/20:2)	Phosphatidylcholine(22:2w6/20:2w6)	1-Docosadienoyl-2-eicosadienoyl-sn-glycero-3-phosphocholine	Lecithin	866.243	Phosphatidylcholine(42:4)	GPCho(22:2w6/20:2w6)	GPCho(22:2/20:2)	PC aa C42:4	(2-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(42:4)	Phosphatidylcholine(22:2n6/20:2n6)	C50H92NO8P	PC(22:2w6/20:2w6)	AGTWPYRVVNKJKX-OARALLPOSA-N	Phosphatidylcholine(22:2/20:2)	PC(42:4)	InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,48H,6-13,18-19,24-47H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t48-/m1/s1	PC(22:2n6/20:2n6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08604;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H92NO8P;	;pmid	24023812
chebi:51385				circumcircumcoronene		MUFSDFDJYHRYPC-UHFFFAOYSA-N	1177.21776	InChI=1S/C96H24/c1-2-26-14-38-16-28-5-6-30-18-40-20-32-9-11-35-23-42-24-36-12-10-34-22-41-21-33-8-7-31-19-39-17-29-4-3-27-15-37-13-25(1)43-44(26)62-56(38)64-46(28)48(30)66-58(40)68-51(32)53(35)71-60(42)72-54(36)52(34)70-59(41)69-50(33)49(31)67-57(39)65-47(29)45(27)63-55(37)61(43)73-74(62)86-76(64)78(66)88-81(68)83(71)90-84(72)82(70)89-80(69)79(67)87-77(65)75(63)85(73)91-92(86)94(88)96(90)95(89)93(87)91/h1-24H	C96H24	c1cc2cc3cc4ccc5cc6cc7ccc8cc9cc%10ccc%11cc%12cc%13ccc%14cc%15cc%16ccc%17cc%18cc1c1c2c2c3c3c4c5c4c6c5c7c8c6c9c7c%10c%11c8c%12c9c%13c%14c%10c%15c%11c%16c%17c%12c%18c1c1c2c2c3c4c3c5c6c4c7c8c5c9c%10c6c%11c%12c1c1c2c3c4c5c61				beilstein	2496419;	;gmelin	2047616;	;formula	C96H24
chebi:33418				graphite		mineral carbon	graphite	*:c1c(:*)c2c(:*)c(:*)c3c(:*)c4c(:*)c(:*)c(:*)c5c(:*)c(:*)c6c(:*)c(c1:*)c2c3c6c45.*:c1c(:*)c2c(:*)c(:*)c3c(:*)c4c(:*)c(:*)c(:*)c5c(:*)c(:*)c6c(:*)c(c1:*)c2c3c6c45.*:c1c(:*)c2c(:*)c(:*)c3c(:*)c4c(:*)c(:*)c(:*)c5c(:*)c(:*)c6c(:*)c(c1:*)c2c3c6c45.*:c1c(:*)c2c(:*)c(:*)c3c(:*)c4c(:*)c(:*)c(:*)c5c(:*)c(:*)c6c(:*)c(c1:*)c2c3c6c45	grafito	black lead	Cn	Graphit	C	plumbago				cas	12751-41-6	7782-42-5;	;gmelin	22250;	;formula	C
chebi:76019				poly[d(TTC)].poly[d(GAA)]		H4O2.(C29H38N7O20P3)n.(C30H38N15O16P3)n				pmid	7509814;	;formula	H4O2.(C29H38N7O20P3)n.(C30H38N15O16P3)n
chebi:52904				rose bengal(2-)		2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate	[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12	C20H2Cl4I4O5	971.65700	VDNLFJGJEQUWRB-UHFFFAOYSA-L	InChI=1S/C20H4Cl4I4O5/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28/h1-2,29H,(H,31,32)/p-2	rose bengal anion	rose bengal dianion		chebi:35757		beilstein	1445395;	;formula	C20H2Cl4I4O5
chebi:155				(-)-isodihydrocarvone		(1R,4S)-p-menth-8-en-2-one	152.23344	AZOCECCLWFDTAP-BDAKNGLRSA-N	(2R,5S)-5-isopropenyl-2-methylcyclohexanone	C[C@@H]1CC[C@@H](CC1=O)C(C)=C	(1R,4S)-isodihydrocarvone	(2R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanone	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1	(1R,4S)-Iso-dihydrocarvone	C10H16O	(2R,5S)-2-methyl-5-isopropenylcyclohexanone		chebi:23733		beilstein	2326990;	;kegg	C11412;	;reaxys	2326990;	;formula	C10H16O;	;lipid_maps_instance	LMPR0102090037
chebi:83184				beta-D-glucosyl-(1<->1')-N-acyl-(4E,6E)-hexadecasphingadienine		CCCCCCCCC\\C=C\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	C23H40NO8R		chebi:83264		pmid	23260625;	;formula	C23H40NO8R
chebi:94260				3-bromo-7-[[5-(3,5-dichlorophenyl)-2-furanyl]methylidene]-8-thiazolo[4,5]imidazo[1,2-b]pyridinone		C19H8BrCl2N3O2S	InChI=1S/C19H8BrCl2N3O2S/c20-10-5-14-17(23-8-10)25-18(26)16(28-19(25)24-14)7-13-1-2-15(27-13)9-3-11(21)6-12(22)4-9/h1-8H	GIBYLKGNOHXSMJ-UHFFFAOYSA-N	C1=C(OC(=C1)C2=CC(=CC(=C2)Cl)Cl)C=C3C(=O)N4C5=NC=C(C=C5N=C4S3)Br	493.162				lincs	LSM-4883;	;formula	C19H8BrCl2N3O2S
chebi:114438				3,4-diethoxybenzoic acid [2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl] ester		CCOC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=NOC(=C2)C)OCC	DGIXGIISUHFSPW-UHFFFAOYSA-N	C17H20N2O6	InChI=1S/C17H20N2O6/c1-4-22-13-7-6-12(9-14(13)23-5-2)17(21)24-10-16(20)18-15-8-11(3)25-19-15/h6-9H,4-5,10H2,1-3H3,(H,18,19,20)	348.351		chebi:36054		lincs	LSM-25899;	;formula	C17H20N2O6
chebi:96351				1-[[(2R,3S)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		511.614	GOGVGZCTCHGHTM-QQMNAOGKSA-N	InChI=1S/C27H37N5O5/c1-16-13-32(17(2)15-33)26(34)22-11-21(20-9-7-6-8-10-20)12-28-25(22)36-23(16)14-31(5)27(35)29-24-18(3)30-37-19(24)4/h9,11-12,16-17,23,33H,6-8,10,13-15H2,1-5H3,(H,29,35)/t16-,17-,23-/m0/s1	C27H37N5O5	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@@H](C)CO		chebi:35618		lincs	LSM-7730;	;formula	C27H37N5O5
chebi:127565				3-[(3aS,4R,9bS)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		WTDKFZXRKKYFSG-TUSQITKMSA-N	InChI=1S/C25H22FN3O3S/c26-19-5-7-20(8-6-19)33(31,32)29-11-10-21-24(15-30)28-23-9-4-18(13-22(23)25(21)29)17-3-1-2-16(12-17)14-27/h1-9,12-13,21,24-25,28,30H,10-11,15H2/t21-,24-,25-/m0/s1	C1CN([C@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC=CC(=C4)C#N)CO)S(=O)(=O)C5=CC=C(C=C5)F	463.526	C25H22FN3O3S				lincs	LSM-39122;	;formula	C25H22FN3O3S
chebi:112806				5-[1-(4-chlorophenyl)-2,5-dimethyl-3-pyrrolyl]-N-methyl-6H-1,3,4-thiadiazin-2-amine		332.853	C16H17ClN4S	InChI=1S/C16H17ClN4S/c1-10-8-14(15-9-22-16(18-3)20-19-15)11(2)21(10)13-6-4-12(17)5-7-13/h4-8H,9H2,1-3H3,(H,18,20)	GKGQQMGABWPFEZ-UHFFFAOYSA-N	CC1=CC(=C(N1C2=CC=C(C=C2)Cl)C)C3=NN=C(SC3)NC				lincs	LSM-24216;	;formula	C16H17ClN4S
chebi:24668				hydroxyacetophenone		hydroxyacetophenones		chebi:22187		formula	
chebi:204928		chebi:41475	chebi:3497	chebi:112504		cefotaxime		(6R,7R,Z)-3-(acetoxymethyl)-7-(2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid	(6R,7R)-3-Acetoxymethyl-7-{2-(2-amino-thiazol-4-yl)-2-[(Z)-methoxyimino]-acetylamino}-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid	[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O	C16H17N5O7S2	cefotaxime	GPRBEKHLDVQUJE-QSWIMTSFSA-N	cefotaximum	Cephotaxime	InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1	3-(acetoxymethyl)-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3,4-didehydrocepham-4-carboxylic acid	455.46500	cefotaxima	(6R,7R)-3-(acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		chebi:36816	chebi:23066		wikipedia	Cefotaxime;	;beilstein	1096643;	;pdbechem	CE3;	;kegg	C06885	D07647;	;formula	455.46500	C16H17N5O7S2;	;drugbank	DB00493;	;cas	63527-52-6;	;patent	US4098888	US4152432	DE2702501	DE2556736;	;pmid	17386217	18611527	11061623	12833570	11034276	24038683	15361989	19741292	9131470	15969234	10866367	14512220	1384868	11677129	1635063	1502708	17006042	15164972	21425867	24211456;	;reaxys	1096643
chebi:117652				N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		605.788	OKIGVZMNGZVCJM-UCTCLUAXSA-N	InChI=1S/C31H47N3O7S/c1-22-19-34(23(2)21-35)31(36)28-18-25(32(4)5)11-16-29(28)41-24(3)10-8-9-17-40-30(22)20-33(6)42(37,38)27-14-12-26(39-7)13-15-27/h11-16,18,22-24,30,35H,8-10,17,19-21H2,1-7H3/t22-,23-,24+,30+/m1/s1	C31H47N3O7S	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-29101;	;formula	C31H47N3O7S
chebi:120047				6-(4-fluorophenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile		InChI=1S/C13H6F4N2O/c14-8-3-1-7(2-4-8)11-5-10(13(15,16)17)9(6-18)12(20)19-11/h1-5H,(H,19,20)	282.194	JGPWZOMOEKOIMO-UHFFFAOYSA-N	C13H6F4N2O	C1=CC(=CC=C1C2=CC(=C(C(=O)N2)C#N)C(F)(F)F)F				lincs	LSM-31490;	;formula	C13H6F4N2O
chebi:83628				N-acylammonia		a monocarboxylic acid amide	CH2NOR	NC([*])=O		chebi:37622		formula	CH2NOR
chebi:78091				hexatriacontapentaenoate		[O-]C([*])=O	hexatriacontapentaenoate	C36H61O2	525.8683		chebi:76567	chebi:58950		formula	C36H61O2
chebi:125422				1-(5-methoxy-1H-indol-3-yl)-2-propanamine		InChI=1S/C12H16N2O/c1-8(13)5-9-7-14-12-4-3-10(15-2)6-11(9)12/h3-4,6-8,14H,5,13H2,1-2H3	CC(CC1=CNC2=C1C=C(C=C2)OC)N	204.269	C12H16N2O	OGNJZVNNKBZFRM-UHFFFAOYSA-N				lincs	LSM-36910;	;formula	C12H16N2O
chebi:110949				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		554.722	CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	C31H46N4O5	InChI=1S/C31H46N4O5/c1-6-16-34(5)20-29-22(2)19-35(23(3)21-36)31(38)27-18-26(33-30(37)25-12-14-32-15-13-25)10-11-28(27)40-24(4)9-7-8-17-39-29/h10-15,18,22-24,29,36H,6-9,16-17,19-21H2,1-5H3,(H,33,37)/t22-,23+,24-,29-/m1/s1	UGZNIWWZAWAINA-CDLOMYRSSA-N		chebi:24995		lincs	LSM-22393;	;formula	C31H46N4O5
chebi:94909				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-fluorobenzenesulfonamide		QILUDTBVFILERX-CUMRGQLISA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO	624.553	InChI=1S/C29H32Cl2FN3O5S/c1-18-14-35(19(2)17-36)29(37)23-5-4-6-26(33-41(38,39)22-10-8-21(32)9-11-22)28(23)40-27(18)16-34(3)15-20-7-12-24(30)25(31)13-20/h4-13,18-19,27,33,36H,14-17H2,1-3H3/t18-,19+,27-/m0/s1	C29H32Cl2FN3O5S		chebi:35358		lincs	LSM-6128;	;formula	C29H32Cl2FN3O5S
chebi:97548				2-[(3S,6aS,8R,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide		C24H35FN2O6S	CDWYTZLAFHIRLQ-PABCKOPISA-N	498.610	InChI=1S/C24H35FN2O6S/c25-18-6-9-21(10-7-18)34(30,31)27-14-19(28)15-32-16-23-22(27)11-8-20(33-23)12-24(29)26-13-17-4-2-1-3-5-17/h6-7,9-10,17,19-20,22-23,28H,1-5,8,11-16H2,(H,26,29)/t19-,20+,22-,23+/m0/s1	C1CCC(CC1)CNC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3S(=O)(=O)C4=CC=C(C=C4)F)O		chebi:35358		lincs	LSM-8927;	;formula	C24H35FN2O6S
chebi:38859				perfluoro-N-methyldecahydroisoquinoline		1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluorodecahydro-2-(trifluoromethyl)isoquinoline	C10F19N	InChI=1S/C10F19N/c11-1-2(12,4(15,16)7(21,22)6(19,20)3(1,13)14)8(23,24)30(10(27,28)29)9(25,26)5(1,17)18	FMIQ	495.08340	MRQNKLRMROXHTI-UHFFFAOYSA-N	1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-2-(trifluoromethyl)decahydroisoquinoline	FC(F)(F)N1C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F	Perfluoro-fmiq				beilstein	6016981;	;cas	86714-34-3;	;formula	C10F19N
chebi:120243				2-(dimethylamino)-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)-1-triazolyl]ethyl]-3-oxanyl]acetamide		C21H31N5O4	417.503	InChI=1S/C21H31N5O4/c1-25(2)13-21(28)22-18-8-7-16(30-20(18)14-27)9-10-26-12-19(23-24-26)15-5-4-6-17(11-15)29-3/h4-6,11-12,16,18,20,27H,7-10,13-14H2,1-3H3,(H,22,28)/t16-,18-,20+/m1/s1	CN(C)CC(=O)N[C@@H]1CC[C@@H](O[C@H]1CO)CCN2C=C(N=N2)C3=CC(=CC=C3)OC	KWVYROQUXUCXNL-POAQFYNOSA-N		chebi:22475		lincs	LSM-31686;	;formula	C21H31N5O4
chebi:38865				perfluoro-N-(4-methylcyclohexyl)piperidine		FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(N2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)C(F)(F)C1(F)F	InChI=1S/C12F23N/c13-1(10(29,30)31)2(14,15)5(20,21)9(28,6(22,23)3(1,16)17)36-11(32,33)7(24,25)4(18,19)8(26,27)12(36,34)35	FMCP	WDWGWHKCNGASHA-UHFFFAOYSA-N	1-[1,2,2,3,3,4,5,5,6,6-decafluoro-4-(trifluoromethyl)cyclohexyl]-2,2,3,3,4,4,5,5,6,6-decafluoropiperidine	595.09841	MCPPF	C12F23N	Methylcyclohexyl piperidine perfluoride				beilstein	3578928;	;cas	86630-50-4;	;formula	C12F23N
chebi:108032				4-(1-azepanylsulfonyl)-N-[5-[(4-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]benzamide		QHJHZMGPAXDRGP-UHFFFAOYSA-N	InChI=1S/C25H26ClN3O6S2/c26-19-7-9-20(10-8-19)28-36(32,33)22-13-14-24(30)23(17-22)27-25(31)18-5-11-21(12-6-18)37(34,35)29-15-3-1-2-4-16-29/h5-14,17,28,30H,1-4,15-16H2,(H,27,31)	564.077	C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=C(C=CC(=C3)S(=O)(=O)NC4=CC=C(C=C4)Cl)O	C25H26ClN3O6S2		chebi:22702		lincs	LSM-19409;	;formula	C25H26ClN3O6S2
chebi:31741				kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]		Kaempferol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]	LFLDSGWMOQHQIG-WRICPQPISA-N	InChI=1S/C42H46O23/c43-13-23-29(51)34(56)39(41(60-23)63-37-31(53)27-21(48)11-20(47)12-22(27)59-36(37)17-4-8-19(46)9-5-17)65-42-38(33(55)28(50)24(14-44)61-42)64-40-35(57)32(54)30(52)25(62-40)15-58-26(49)10-3-16-1-6-18(45)7-2-16/h1-12,23-25,28-30,32-35,38-48,50-52,54-57H,13-15H2/b10-3+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,38-,39-,40+,41+,42+/m1/s1	C42H46O23	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O[C@@H]2O[C@H](COC(=O)\\C=C\\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	918.80080	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside		chebi:52268	chebi:36087		cas	370883-67-3;	;beilstein	9037372;	;kegg	C12636;	;reaxys	9037372;	;formula	C42H46O23
chebi:32120				sapropterin dihydrochloride		sapropterin 2HCl	RKSUYBCOVNCALL-NTVURLEBSA-N	(6R)-tetrahydrobiopterin dihydrochloride	(6R)-tetrahydrobiopterin hydrochloride	InChI=1S/C9H15N5O3.2ClH/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7;;/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17);2*1H/t3-,4+,6-;;/m0../s1	(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one dihydrochloride	C9H17Cl2N5O3	sapropterin dihydrochloride	sapropterin hydrochloride	314.16900	Cl.Cl.[H][C@@]1(CNc2nc(N)[nH]c(=O)c2N1)[C@@H](O)[C@H](C)O				cas	69056-38-8;	;kegg	D01798;	;formula	C9H17Cl2N5O3;	;beilstein	4613446;	;pmid	21646032	22112818	20714359	22310224	21077779	21645517	20830319	20206791	20418136	21967857	20556789	20179079	20667834;	;reaxys	12490572
chebi:70576				(+)-pisiferic acid		InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,18(22)23)15(13)11-16(14)21/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/t17-,20-/m0/s1	C20H28O3	CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C(O)=O)c2cc1O	ATHWSPHADLLZSS-PXNSSMCTSA-N	316.43450	12-hydroxyabieta-8,11,13-trien-20-oic acid		chebi:25384		kegg	C09163;	;formula	C20H28O3;	;cas	67494-15-9;	;reaxys	6893431;	;knapsack	C00003470;	;pmid	20961093
chebi:100847				(3R,6aR,8R,10aR)-N-(3,5-dichlorophenyl)-3-hydroxy-8-[2-(4-morpholinyl)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		IDLNHXHJUITYBI-WTGUMLROSA-N	C22H29Cl2N3O6	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)NC3=CC(=CC(=C3)Cl)Cl)O)O[C@H]1CC(=O)N4CCOCC4	InChI=1S/C22H29Cl2N3O6/c23-14-7-15(24)9-16(8-14)25-22(30)27-11-17(28)12-32-13-20-19(27)2-1-18(33-20)10-21(29)26-3-5-31-6-4-26/h7-9,17-20,28H,1-6,10-13H2,(H,25,30)/t17-,18-,19-,20+/m1/s1	502.389				lincs	LSM-12221;	;formula	C22H29Cl2N3O6
chebi:120350				2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide		InChI=1S/C22H26N4O4/c27-15-20-19(26-22(29)13-17-3-1-2-9-24-17)5-4-18(30-20)14-21(28)25-12-8-16-6-10-23-11-7-16/h1-7,9-11,18-20,27H,8,12-15H2,(H,25,28)(H,26,29)/t18-,19+,20+/m1/s1	410.467	C1=CC=NC(=C1)CC(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCCC3=CC=NC=C3	C22H26N4O4	OPJMBNVAUHUOES-AABGKKOBSA-N				lincs	LSM-31793;	;formula	C22H26N4O4
chebi:112331				1-[4-[4-[[1-(4-chlorophenyl)sulfonylcyclopropyl]-oxomethyl]-1-piperazinyl]phenyl]ethanone		MZUHVPWGQTUABI-UHFFFAOYSA-N	InChI=1S/C22H23ClN2O4S/c1-16(26)17-2-6-19(7-3-17)24-12-14-25(15-13-24)21(27)22(10-11-22)30(28,29)20-8-4-18(23)5-9-20/h2-9H,10-15H2,1H3	C22H23ClN2O4S	446.949	CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C(=O)C3(CC3)S(=O)(=O)C4=CC=C(C=C4)Cl		chebi:76224		lincs	LSM-23743;	;formula	C22H23ClN2O4S
chebi:113506				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid 1-naphthalenyl ester		509.598	C27H35N5O5	InChI=1S/C27H35N5O5/c1-19-15-31(20(2)17-33)26(34)12-7-13-32-22(14-28-29-32)18-36-25(19)16-30(3)27(35)37-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,14,19-20,25,33H,7,12-13,15-18H2,1-3H3/t19-,20+,25+/m0/s1	WIMCLPXWPPGBKL-WZOHSFFVSA-N	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=CC4=CC=CC=C43)[C@H](C)CO		chebi:24995		lincs	LSM-24913;	;formula	C27H35N5O5
chebi:72845				1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC	PG(18:0/18:1(9Z))	2-oleoyl-1-stearoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)	1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)	ZEFGRNLJASLRBZ-QIJYXWHJSA-M	(2S)-2,3-dihydroxypropyl (2R)-3-(octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl phosphate	InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39-40,43-44H,3-17,19,21-38H2,1-2H3,(H,47,48)/p-1/b20-18-/t39-,40+/m0/s1	C42H80O10P	776.05240	1-stearoyl-2-oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)		chebi:64716	chebi:75199		formula	C42H80O10P
chebi:126542				1-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)urea		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO	InChI=1S/C31H43FN4O4/c1-21-17-36(22(2)20-37)30(38)16-24-15-27(34-31(39)33-26-11-9-25(32)10-12-26)13-14-28(24)40-29(21)19-35(3)18-23-7-5-4-6-8-23/h9-15,21-23,29,37H,4-8,16-20H2,1-3H3,(H2,33,34,39)/t21-,22-,29+/m1/s1	VLABVJXETLVVIO-QLVXXPONSA-N	554.697	C31H43FN4O4				lincs	LSM-38106;	;formula	C31H43FN4O4
chebi:108085				N-[[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-2-hydroxybenzamide		389.405	C1=CC=C(C=C1)NC(=O)COC2=CC=C(C=C2)C=NNC(=O)C3=CC=CC=C3O	InChI=1S/C22H19N3O4/c26-20-9-5-4-8-19(20)22(28)25-23-14-16-10-12-18(13-11-16)29-15-21(27)24-17-6-2-1-3-7-17/h1-14,26H,15H2,(H,24,27)(H,25,28)	C22H19N3O4	CCINUCVYCWIIPV-UHFFFAOYSA-N		chebi:53443		lincs	LSM-19462;	;formula	C22H19N3O4
chebi:46888				silanediol		silanediol	InChI=1S/H4O2Si/c1-3-2/h1-2H,3H2	SiH2(OH)2	[H][Si]([H])(O)O	KCIKCCHXZMLVDE-UHFFFAOYSA-N	H4O2Si	64.11606				gmelin	49099;	;formula	H4O2Si
chebi:62246				(S)-2-hydroxypropylphosphonate		139.06700	C3H8O4P	C[C@H](O)CP(O)([O-])=O	InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-1/t3-/m0/s1	(S)-2-hydroxypropylphosphonate	hydrogen [(2S)-2-hydroxypropyl]phosphonate	ZFVCONUOLQASEW-VKHMYHEASA-M				pmid	18656958;	;formula	C3H8O4P
chebi:31091				3,5,7,11,13,15-Heptaoxo-9-hydroxy-heptadecanoyl-[acp]		C17H21O8SR	3,5,7,11,13,15-Heptaoxo-9-hydroxy-heptadecanoyl-[acp]	CCC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*]				kegg	C12358;	;formula	C17H21O8SR
chebi:94024				2-(2-methylphenoxy)-N-[2-(4-methylphenyl)-5-benzotriazolyl]acetamide		CC1=CC=C(C=C1)N2N=C3C=CC(=CC3=N2)NC(=O)COC4=CC=CC=C4C	LKAZLKLHUAIYCE-UHFFFAOYSA-N	C22H20N4O2	372.421	InChI=1S/C22H20N4O2/c1-15-7-10-18(11-8-15)26-24-19-12-9-17(13-20(19)25-26)23-22(27)14-28-21-6-4-3-5-16(21)2/h3-13H,14H2,1-2H3,(H,23,27)				lincs	LSM-4618;	;formula	C22H20N4O2
chebi:106740				N-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		596.759	DXYWKCBATINIRK-INVAMZEASA-N	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24-,25+,30-/m0/s1	C33H48N4O6	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3		chebi:24995		lincs	LSM-18095;	;formula	C33H48N4O6
chebi:112053				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(2-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		HCZWFODQKFSZHJ-MHPIHPPYSA-N	508.610	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CC=CC=N4	InChI=1S/C28H36N4O5/c1-18-15-32(26(33)14-21-7-5-6-12-29-21)19(2)17-37-24-11-10-22(30-27(34)20-8-9-20)13-23(24)28(35)31(3)16-25(18)36-4/h5-7,10-13,18-20,25H,8-9,14-17H2,1-4H3,(H,30,34)/t18-,19-,25-/m0/s1	C28H36N4O5		chebi:24995		lincs	LSM-23466;	;formula	C28H36N4O5
chebi:117465				2-[(1R,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		561.024	C27H26ClFN2O6S	RQEGAPRBBMLFLJ-MUUNGVPUSA-N	C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CC=C(C=C5)Cl	InChI=1S/C27H26ClFN2O6S/c28-17-3-1-16(2-4-17)14-30-26(33)13-20-12-23-22-11-19(7-10-24(22)37-27(23)25(15-32)36-20)31-38(34,35)21-8-5-18(29)6-9-21/h1-11,20,23,25,27,31-32H,12-15H2,(H,30,33)/t20-,23-,25+,27+/m0/s1		chebi:35358		lincs	LSM-28914;	;formula	C27H26ClFN2O6S
chebi:251408		chebi:4758	chebi:42376		edrophonium		EDROPHONIUM ION	EDROPHONIUM	N-ethyl-3-hydroxy-N,N-dimethylbenzenaminium	Edrophonium	166.24010	Ethyl-(3-hydroxy-phenyl)-dimethyl-ammonium	C10H16NO	(3-hydroxyphenyl)dimethylethylammonium	VWLHWLSRQJQWRG-UHFFFAOYSA-O	N-ethyl-3-hydroxy-N,N-dimethylanilinium	InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1	edrophonium	3-hydroxy-N,N-dimethyl-N-ethylanilinium	CC[N+](C)(C)c1cccc(O)c1		chebi:35267		cas	312-48-1;	;lincs	LSM-5867;	;kegg	C06976;	;formula	C10H16NO	166.24010;	;beilstein	3905622;	;drugbank	DB01010;	;pmid	7488499;	;pdbechem	EDR
chebi:124426				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-methoxyphenyl)urea		456.536	InChI=1S/C24H32N4O5/c1-15-13-28(16(2)14-29)23(30)19-6-5-7-20(22(19)33-21(15)12-25-3)27-24(31)26-17-8-10-18(32-4)11-9-17/h5-11,15-16,21,25,29H,12-14H2,1-4H3,(H2,26,27,31)/t15-,16-,21-/m1/s1	MNZQRFVQCQGZAM-WHSLLNHNSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H]1CNC)[C@H](C)CO	C24H32N4O5				lincs	LSM-35868;	;formula	C24H32N4O5
chebi:111140				1-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		C30H41F3N4O5	594.667	InChI=1S/C30H41F3N4O5/c1-19-17-37(20(2)18-38)28(39)25-15-24(36-29(40)35-23-10-8-22(9-11-23)30(31,32)33)12-13-26(25)42-21(3)7-5-6-14-41-27(19)16-34-4/h8-13,15,19-21,27,34,38H,5-7,14,16-18H2,1-4H3,(H2,35,36,40)/t19-,20+,21+,27+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CNC	JTLOVMZMVDHICP-GMAGDTKFSA-N		chebi:24995		lincs	LSM-22583;	;formula	C30H41F3N4O5
chebi:93840				5-[amino(carboxy)methyl]-2-hydroxybenzoic acid		InChI=1S/C9H9NO5/c10-7(9(14)15)4-1-2-6(11)5(3-4)8(12)13/h1-3,7,11H,10H2,(H,12,13)(H,14,15)	CHZBCZTXSTWCIG-UHFFFAOYSA-N	211.172	C1=CC(=C(C=C1C(C(=O)O)N)C(=O)O)O	C9H9NO5		chebi:24676		lincs	LSM-4391;	;formula	C9H9NO5
chebi:79234				bhas#28		(3R,15R)-15-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxypalmitic acid	InChI=1S/C22H42O7/c1-16(28-22-20(25)15-19(24)17(2)29-22)12-10-8-6-4-3-5-7-9-11-13-18(23)14-21(26)27/h16-20,22-25H,3-15H2,1-2H3,(H,26,27)/t16-,17+,18-,19-,20-,22-/m1/s1	QQIOQZRDFXAPQI-IGKFWFGWSA-N	C[C@H](CCCCCCCCCCC[C@@H](O)CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	(3R,15R)-15-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxyhexadecanoic acid	C22H42O7	418.56470	3R-hydroxy-15R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-hexadecanoic acid		chebi:61355	chebi:25384		smid	bhas%2328%0D;	;cas	1355682-60-8;	;pmid	19174521	22239548;	;formula	C22H42O7;	;reaxys	22233462
chebi:108448				5-bromo-3-pyridinecarboxylic acid [3-(3-methylphenoxy)-4-oxo-1-benzopyran-7-yl] ester		452.255	C22H14BrNO5	LLSXYFJOCGQBQY-UHFFFAOYSA-N	CC1=CC(=CC=C1)OC2=COC3=C(C2=O)C=CC(=C3)OC(=O)C4=CC(=CN=C4)Br	InChI=1S/C22H14BrNO5/c1-13-3-2-4-16(7-13)28-20-12-27-19-9-17(5-6-18(19)21(20)25)29-22(26)14-8-15(23)11-24-10-14/h2-12H,1H3				lincs	LSM-19824;	;formula	C22H14BrNO5
chebi:94731				2-[3-(trifluoromethyl)anilino]benzoic acid 2-(2-hydroxyethoxy)ethyl ester		369.336	C1=CC=C(C(=C1)C(=O)OCCOCCO)NC2=CC=CC(=C2)C(F)(F)F	XILVEPYQJIOVNB-UHFFFAOYSA-N	InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2	C18H18F3NO4		chebi:36054		lincs	LSM-5813;	;formula	C18H18F3NO4
chebi:61227				beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(3-)		C79H127O28P2	beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-di-trans,octa-cis-undecaprenol	BZESDHPZHQIIGZ-LNZPCPEVSA-K	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O	InChI=1S/C79H130O28P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-98-108(94,95)107-109(96,97)106-78-69(90)67(88)71(61(47-82)101-78)102-77-70(91)72(63(84)60(46-81)99-77)103-79-74(65(86)62(83)59(45-80)100-79)105-76-68(89)64(85)66(87)73(104-76)75(92)93/h23,25,27,29,31,33,35,37,39,41,43,59-74,76-91H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,92,93)(H,94,95)(H,96,97)/p-3/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,76+,77+,78-,79-/m1/s1	1586.78440				pmid	9537354	18854951	7683019;	;formula	C79H127O28P2
chebi:112709				N-[4-[[anilino(sulfanylidene)methyl]amino]-2,5-diethoxyphenyl]benzamide		435.541	InChI=1S/C24H25N3O3S/c1-3-29-21-16-20(27-24(31)25-18-13-9-6-10-14-18)22(30-4-2)15-19(21)26-23(28)17-11-7-5-8-12-17/h5-16H,3-4H2,1-2H3,(H,26,28)(H2,25,27,31)	WABWYBYEMDVSRE-UHFFFAOYSA-N	C24H25N3O3S	CCOC1=CC(=C(C=C1NC(=O)C2=CC=CC=C2)OCC)NC(=S)NC3=CC=CC=C3		chebi:22702		lincs	LSM-24119;	;formula	C24H25N3O3S
chebi:82036				prothioconazole		rac-prothioconazole	rac-2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2-dihydro-3H-1,2,4-triazole-3-thione	344.25900	racemic prothioconazole	C14H15Cl2N3OS	(+-)-prothioconazole	(RS)-prothioconazole				pesticides	prothioconazole;	;kegg	C18888;	;formula	C14H15Cl2N3OS;	;cas	178928-70-6;	;patent	US2011144172	WO2012033590	US2012046328;	;pmid	23275516	21169436	25470433	24585700	20398299	21480466	23471588;	;reaxys	11343019
chebi:101841				(3R,6aR,8S,10aR)-3-hydroxy-8-[2-oxo-2-(4-pyrimidinylmethylamino)ethyl]-N-phenyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		DCLGJFWUMIZFMI-MHTWAQMVSA-N	InChI=1S/C23H29N5O5/c29-18-12-28(23(31)27-16-4-2-1-3-5-16)20-7-6-19(33-21(20)14-32-13-18)10-22(30)25-11-17-8-9-24-15-26-17/h1-5,8-9,15,18-21,29H,6-7,10-14H2,(H,25,30)(H,27,31)/t18-,19+,20-,21+/m1/s1	455.508	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)NC3=CC=CC=C3)O)O[C@@H]1CC(=O)NCC4=NC=NC=C4	C23H29N5O5				lincs	LSM-13203;	;formula	C23H29N5O5
chebi:123308				4-(5-methyl-2-furanyl)-2-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3-thiophenecarboxylic acid ethyl ester		InChI=1S/C18H22N2O5S/c1-3-24-18(22)16-13(14-5-4-12(2)25-14)11-26-17(16)19-15(21)10-20-6-8-23-9-7-20/h4-5,11H,3,6-10H2,1-2H3,(H,19,21)	378.444	CCOC(=O)C1=C(SC=C1C2=CC=C(O2)C)NC(=O)CN3CCOCC3	C18H22N2O5S	GIKHIJAMYRIXKY-UHFFFAOYSA-N		chebi:22475		lincs	LSM-34751;	;formula	C18H22N2O5S
chebi:15467		chebi:392	chebi:61659	chebi:11045	chebi:18747		(3S)-3-hydroxy-3-methylglutaryl-CoA		Hydroxymethylglutaryl-CoA	(S)-3-Hydroxy-3-methylglutaryl-CoA	(3S)-3-hydroxy-3-methylglutaryl-coenzyme A	911.66072	CABVTRNMFUVUDM-VRHQGPGLSA-N	InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27+/m1/s1	HMG-coenzyme A	(S)-3-hydroxy-3-methylglutaryl-coenzyme A	HMG-CoA	Hydroxymethylglutaroyl coenzyme A	(S)-3-hydroxy-3-methylglutaryl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C[C@](O)(CC(O)=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-Hydroxy-3-methylglutaryl-CoA	C27H44N7O20P3S		chebi:20060	chebi:11814		pdbechem	HMG;	;kegg	C00356;	;formula	C27H44N7O20P3S;	;cas	1553-55-5;	;pmid	20640529	4052443	6135457	9160173;	;knapsack	C00007270
chebi:72520				sphingomyelin 36:3		SM(36:3)	SM 36:3	sphingomyelin(36:3)	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	726.5675384	C41H79N2O6P		chebi:64583		formula	C41H79N2O6P
chebi:84310				anticapsin zwitterion		InChI=1S/C9H13NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-5,7-8H,1-3,10H2,(H,12,13)/t4-,5-,7+,8-/m0/s1	(2S)-2-azaniumyl-3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]hept-2-yl]propanoate	[NH3+][C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C([O-])=O	L-anticapsin zwitterion	L-anticapsin	KHVZXXWDPSCGEK-MGVQOFIGSA-N	C9H13NO4	199.20380		chebi:59869		formula	C9H13NO4
chebi:121589				3-(4-methoxyphenyl)-2-propenoic acid (4-oxo-2-pyrimido[2,1-b][1,3]benzothiazolyl)methyl ester		InChI=1S/C21H16N2O4S/c1-26-16-9-6-14(7-10-16)8-11-20(25)27-13-15-12-19(24)23-17-4-2-3-5-18(17)28-21(23)22-15/h2-12H,13H2,1H3	UPHLRCWSZFEBCN-UHFFFAOYSA-N	392.430	C21H16N2O4S	COC1=CC=C(C=C1)C=CC(=O)OCC2=CC(=O)N3C4=CC=CC=C4SC3=N2		chebi:36087		lincs	LSM-33032;	;formula	C21H16N2O4S
chebi:6431				Levallorphan		Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC=C)c2c1	C19H25NO	OZYUPQUCAUTOBP-QXAKKESOSA-N	Levallorphan	InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1				cas	152-02-3;	;kegg	C07069;	;formula	C19H25NO
chebi:19208				1R-(1alpha,2alpha(Z))-tuberonic acid		1R-(1alpha,2alpha(Z))-tuberonic acid		chebi:35871		
chebi:60370				(R)-etodolac		(-)-[1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid	(R)-(-)-etodolac	[(1R)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid	(-)-etodolac	NNYBQONXHNTVIJ-QGZVFWFLSA-N	C17H21NO3	287.35350	CCc1cccc2c3CCO[C@](CC)(CC(O)=O)c3[nH]c12	InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/t17-/m1/s1		chebi:4909		cas	848873-99-4;	;lincs	LSM-6021;	;formula	C17H21NO3
chebi:34513				9-Hydroxybenzo[a]pyrene-4,5-oxide		284.309	Oc1ccc2cc3C4OC4c4cccc5ccc(c2c1)c3c45	9-Hydroxybenzo[a]pyrene-4,5-epoxide	InChI=1S/C20H12O2/c21-12-6-4-11-8-16-18-13(15(11)9-12)7-5-10-2-1-3-14(17(10)18)19-20(16)22-19/h1-9,19-21H	9-Hydroxybenzo[a]pyrene-4,5-oxide	C20H12O2	QMJJLPWCBGOGAF-UHFFFAOYSA-N				cas	61133-85-5;	;kegg	C14854;	;formula	C20H12O2
chebi:84638				8-(4-chlorophenylthio)-cGMP		8-(4-chlorophenylthio)guanosine 3',5'-cyclic phosphate	8-(4-chlorophenylthio)guanosine 3',5'-cyclic monophosphate	8-pCPT-cGMP	ZDJHIEHUVPCEDK-IDTAVKCVSA-N	InChI=1S/C16H15ClN5O7PS/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(28-14)5-27-30(25,26)29-11/h1-4,8,10-11,14,23H,5H2,(H,25,26)(H3,18,20,21,24)/t8-,10-,11-,14-/m1/s1	Nc1nc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Sc3ccc(Cl)cc3)nc2c(=O)[nH]1	C16H15ClN5O7PS	8-((4-Chlorophenyl)thio)cyclic-3',5'-GMP	8-(4-chlorophenylthio)-cyclic GMP	2-amino-8-[(4-chlorophenyl)sulfanyl]-9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one	8-(4-chlorophenylthio)-3',5'-cyclic GMP	487.81100		chebi:35683	chebi:19834		cas	54364-02-2;	;reaxys	1199328;	;formula	C16H15ClN5O7PS;	;pmid	24605759	24481877	24534906
chebi:57630				gamma-amino-beta-hydroxybutyric acid zwitterion		C4H9NO3	119.11920	4-azaniumyl-3-hydroxybutanoate	InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)	YQGDEPYYFWUPGO-UHFFFAOYSA-N	4-ammonio-3-hydroxybutanoate	[NH3+]CC(O)CC([O-])=O				formula	C4H9NO3
chebi:75637				(3R)-citramalyl-CoA(5-)		(3R)-citramalyl-coenzyme A(5-)	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)C([O-])=O	C26H37N7O20P3S	XYGOWHUIVNMEIA-FCVHJOHKSA-I	InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-5/t13-,17-,18-,19+,23-,26-/m1/s1	892.59300	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3R)-3-carboxylato-3-hydroxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	(3R)-citramalyl-CoA		chebi:57320		pmid	16952935;	;formula	C26H37N7O20P3S;	;metacyc	CPD-9414
chebi:91643				2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one		InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3	IKGXIBQEEMLURG-UHFFFAOYSA-N	C27H30O16	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O	610.519				lincs	LSM-1477;	;formula	C27H30O16
chebi:66630				NK154183B		912.19750	C49H85NO14	CCC(O)CC1CCCC2(CC3OC(=O)\\C=C\\C(C)(O)C(O)C(C)C(O)C(OC4CCC(C(C)O4)N(C)C)C(O)C(C)(O)CCCCC\\C=C\\C4CC(C)(C)OC4(O)CC(O2)C3C)O1	(4E,18E)-13-{[5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-11,12,14,16,17,27a-hexahydroxy-6'-(2-hydroxybutyl)-2,2,11,15,17,28-hexamethyl-2,3,3',3a,4',5',6,6',7,8,9,10,11,12,13,14,15,16,17,22,23,26,27,27a-tetracosahydro-20H-spiro[22,26-methanofuro[2,3-h][1,5]dioxacyclohexacosine-24,2'-pyran]-20-one	InChI=1S/C49H85NO14/c1-11-34(51)26-35-19-17-24-48(62-35)28-37-30(2)38(63-48)29-49(58)33(27-45(5,6)64-49)18-15-13-12-14-16-23-46(7,56)44(55)42(61-40-21-20-36(50(9)10)32(4)59-40)41(53)31(3)43(54)47(8,57)25-22-39(52)60-37/h15,18,22,25,30-38,40-44,51,53-58H,11-14,16-17,19-21,23-24,26-29H2,1-10H3/b18-15+,25-22+	XGECDDPXIKFBTE-WXJXXXITSA-N		chebi:35681	chebi:25105	chebi:32876	chebi:59780	chebi:26878		cas	152986-49-7;	;pmid	9031676;	;formula	C49H85NO14;	;reaxys	8182998
chebi:1177				2-Isoprenylemodin		338.355	C20H18O5	WQTDARJAYXTHNU-UHFFFAOYSA-N	CC(C)=CCc1c(O)cc2C(=O)c3cc(C)cc(O)c3C(=O)c2c1O	2-Isoprenylemodin	InChI=1S/C20H18O5/c1-9(2)4-5-11-14(21)8-13-17(19(11)24)20(25)16-12(18(13)23)6-10(3)7-15(16)22/h4,6-8,21-22,24H,5H2,1-3H3		chebi:37488		cas	82345-58-2;	;kegg	C10360;	;knapsack	C00002832;	;formula	C20H18O5
chebi:104340				3-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		CTXMNAKEZUVJQX-IEOSBIPESA-N	C31H38N4O7S	610.723	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4	InChI=1S/C31H38N4O7S/c1-21-18-35(30(36)14-23-8-7-13-32-17-23)22(2)20-42-28-15-24(11-12-27(28)31(37)34(3)19-29(21)41-5)33-43(38,39)26-10-6-9-25(16-26)40-4/h6-13,15-17,21-22,29,33H,14,18-20H2,1-5H3/t21-,22-,29-/m1/s1		chebi:24995		lincs	LSM-15705;	;formula	C31H38N4O7S
chebi:133499				2-(2-methylthio)ethylmaleate(2-)		InChI=1S/C7H10O4S/c1-12-3-2-5(7(10)11)4-6(8)9/h4H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/b5-4-	FCGNCJNTFRMBQY-PLNGDYQASA-L	C(=C/C([O-])=O)(\\CCSC)/C(=O)[O-]	188.202	2-(2-methylthio)ethylmaleate	C7H8O4S		chebi:28965	chebi:133498		metacyc	CPD-19476;	;formula	C7H8O4S
chebi:39159				(S)-trichostatic acid		287.35358	(-)-trichostatic acid	InChI=1S/C17H21NO3/c1-12(5-10-16(19)20)11-13(2)17(21)14-6-8-15(9-7-14)18(3)4/h5-11,13H,1-4H3,(H,19,20)/b10-5+,12-11+/t13-/m0/s1	C17H21NO3	(-)-Trichostatsaeure	C[C@H](C(=O)c1ccc(cc1)N(C)C)\\C=C(C)\\C=C\\C(O)=O	VKEITMNFEJHFCX-LEJRBOCMSA-N	(2E,4E,6S)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoic acid		chebi:39157		beilstein	5284074;	;formula	C17H21NO3
chebi:113543				2,4,5-trimethoxybenzaldehyde		InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3	IAJBQAYHSQIQRE-UHFFFAOYSA-N	COC1=CC(=C(C=C1C=O)OC)OC	196.200	C10H12O4				lincs	LSM-24961;	;formula	C10H12O4
chebi:98998				N-[(2R)-1-hydroxypropan-2-yl]-N-[(2R,3S)-3-methoxy-2-methyl-4-[methyl(2-thiazolylmethyl)amino]butyl]-4-methylbenzenesulfonamide		455.637	InChI=1S/C21H33N3O4S2/c1-16-6-8-19(9-7-16)30(26,27)24(18(3)15-25)12-17(2)20(28-5)13-23(4)14-21-22-10-11-29-21/h6-11,17-18,20,25H,12-15H2,1-5H3/t17-,18-,20-/m1/s1	APKXKRHWPGHKNH-QWFCFKBJSA-N	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@@H](C)[C@@H](CN(C)CC2=NC=CS2)OC)[C@H](C)CO	C21H33N3O4S2		chebi:35358		lincs	LSM-10377;	;formula	C21H33N3O4S2
chebi:41761				1-(2-deoxy-beta-D-ribofuranosyl)-4-(3-benzamido)phenylimidazole		OCVGIISTWVVLJA-XUVXKRRUSA-N	459.38916	InChI=1S/C21H22N3O7P/c25-18-10-20(31-19(18)12-30-32(27,28)29)24-11-17(22-13-24)15-7-4-8-16(9-15)23-21(26)14-5-2-1-3-6-14/h1-9,11,13,18-20,25H,10,12H2,(H,23,26)(H2,27,28,29)/t18-,19+,20+/m0/s1	1-(2-DEOXY-BETA-D-RIBOFURANOSYL)-4-(3-BENZAMIDO)PHENYLIMIDAZOLE	C21H22N3O7P	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])n1c([H])nc(c1[H])-c1c([H])c([H])c([H])c(N([H])C(=O)c2c([H])c([H])c([H])c([H])c2[H])c1[H]	1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-{3-[(phenylcarbonyl)amino]phenyl}-1H-imidazole		chebi:22702		pdbechem	D3;	;formula	C21H22N3O7P
chebi:127548				(1S,5R)-N-(4-chlorophenyl)-7-[4-(2-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide		CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4C(=O)NC5=CC=C(C=C5)Cl	417.931	BFVIYEWYACRVHH-VSGJHWFKSA-N	InChI=1S/C25H24ClN3O/c1-16-4-2-3-5-21(16)17-6-8-18(9-7-17)24-22-14-27-15-23(24)29(22)25(30)28-20-12-10-19(26)11-13-20/h2-13,22-24,27H,14-15H2,1H3,(H,28,30)/t22-,23+,24?	C25H24ClN3O				lincs	LSM-39105;	;formula	C25H24ClN3O
chebi:107114				(3-methyl-1-phenyl-5-thieno[2,3-c]pyrazolyl)-(3-methyl-1-pyrazolyl)methanone		QGUDJZHCGYSSSX-UHFFFAOYSA-N	C17H14N4OS	322.386	CC1=NN(C=C1)C(=O)C2=CC3=C(S2)N(N=C3C)C4=CC=CC=C4	InChI=1S/C17H14N4OS/c1-11-8-9-20(18-11)16(22)15-10-14-12(2)19-21(17(14)23-15)13-6-4-3-5-7-13/h3-10H,1-2H3				lincs	LSM-18468;	;formula	C17H14N4OS
chebi:48678				beta-D-sorbopyranose		LKDRXBCSQODPBY-JGWLITMVSA-N	180.15588	C6H12O6	beta-D-sorbopyranose	OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1		chebi:48674		beilstein	1423188;	;reaxys	1423188;	;formula	C6H12O6
chebi:119158				N-[3-(dimethylamino)propyl]-2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[oxo-(propan-2-ylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		CC(C)NC(=O)N[C@@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NCCCN(C)C	C17H32N4O4	LJGUQBBKFZFLJA-KFWWJZLASA-N	InChI=1S/C17H32N4O4/c1-12(2)19-17(24)20-14-7-6-13(25-15(14)11-22)10-16(23)18-8-5-9-21(3)4/h6-7,12-15,22H,5,8-11H2,1-4H3,(H,18,23)(H2,19,20,24)/t13-,14-,15+/m1/s1	356.461				lincs	LSM-30607;	;formula	C17H32N4O4
chebi:99818				2-[(1S,3R,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		ZSBYESKXZOGBOW-NHAHXKBOSA-N	C21H31N3O6	InChI=1S/C21H31N3O6/c1-24(2)11-20(27)23-13-4-5-17-15(8-13)16-9-14(10-19(26)22-6-7-28-3)29-18(12-25)21(16)30-17/h4-5,8,14,16,18,21,25H,6-7,9-12H2,1-3H3,(H,22,26)(H,23,27)/t14-,16+,18+,21-/m1/s1	421.488	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@H]3CO)CC(=O)NCCOC		chebi:22475		lincs	LSM-11197;	;formula	C21H31N3O6
chebi:103444				1-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		492.652	C26H44N4O5	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CNC	DGSOXKKLHVIDDH-KCOOYEKVSA-N	InChI=1S/C26H44N4O5/c1-17(2)28-26(33)29-21-10-11-23-22(13-21)25(32)30(19(4)16-31)15-18(3)24(14-27-6)34-12-8-7-9-20(5)35-23/h10-11,13,17-20,24,27,31H,7-9,12,14-16H2,1-6H3,(H2,28,29,33)/t18-,19+,20+,24-/m1/s1		chebi:24995		lincs	LSM-14788;	;formula	C26H44N4O5
chebi:112032				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		BSRUCCSBFZPCQT-GLDPYIMESA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3	489.630	C25H35N3O5S	InChI=1S/C25H35N3O5S/c1-18-14-28(15-20-9-7-6-8-10-20)19(2)17-33-23-13-21(26-34(5,30)31)11-12-22(23)25(29)27(3)16-24(18)32-4/h6-13,18-19,24,26H,14-17H2,1-5H3/t18-,19+,24-/m0/s1		chebi:24995		lincs	LSM-23445;	;formula	C25H35N3O5S
chebi:105286				2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylic acid propyl ester		SRRQGJHZWQUMGX-UHFFFAOYSA-N	CCCOC(=O)C1C(C2=C(CCCC2=O)N=C1C)C3=CC=CS3	331.431	InChI=1S/C18H21NO3S/c1-3-9-22-18(21)15-11(2)19-12-6-4-7-13(20)16(12)17(15)14-8-5-10-23-14/h5,8,10,15,17H,3-4,6-7,9H2,1-2H3	C18H21NO3S		chebi:48953		lincs	LSM-16649;	;formula	C18H21NO3S
chebi:71434				alpha-KDN-(2->3)-beta-D-Galp-(1->3)-alpha-D-GalpNAc		KDNalpha2-3Galbeta1-3GalNAcalpha	C23H39NO19	alpha-KDN-(2->3)-beta-D-Gal-(1->3)-alpha-D-GalNAc	633.55110	deamino-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosamine	UOKYHGGASIPMNN-ZWUHLMBSSA-N	[H][C@]1(O[C@@](C[C@H](O)[C@H]1O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	InChI=1S/C23H39NO19/c1-6(28)24-11-17(14(33)9(4-26)39-20(11)36)41-21-16(35)19(15(34)10(5-27)40-21)43-23(22(37)38)2-7(29)12(31)18(42-23)13(32)8(30)3-25/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/t7-,8+,9+,10+,11+,12+,13+,14-,15-,16+,17+,18+,19-,20-,21-,23-/m0/s1	(6R)-3-deoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose	3-deoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranose				pmid	19443021;	;formula	C23H39NO19
chebi:108355				2-benzoyl-N-(6-methoxy-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide		InChI=1S/C23H21N3O3/c1-29-21-12-11-19(14-24-21)25-22(27)20-13-17-9-5-6-10-18(17)15-26(20)23(28)16-7-3-2-4-8-16/h2-12,14,20H,13,15H2,1H3,(H,25,27)	ISPYAMDRPOSHQY-UHFFFAOYSA-N	C23H21N3O3	COC1=NC=C(C=C1)NC(=O)C2CC3=CC=CC=C3CN2C(=O)C4=CC=CC=C4	387.432				lincs	LSM-19731;	;formula	C23H21N3O3
chebi:50703				8-methylthiooctanaldoxime		189.31930	8-(methylsulfanyl)octanal oxime	[H]C(CCCCCCCSC)=NO	XKNUDVRSFJJTNT-UHFFFAOYSA-N	8-methylthiooctanaldoxime	InChI=1S/C9H19NOS/c1-12-9-7-5-3-2-4-6-8-10-11/h8,11H,2-7,9H2,1H3	C9H19NOS		chebi:82744		kegg	C17251;	;knapsack	C00007676;	;formula	C9H19NOS
chebi:22388				D-glucopyranose 3-phosphate		OC[C@H]1OC(O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O	D-glucopyranose 3-(dihydrogen phosphate)	JZWRCHGIQIXEPB-RSVSWTKNSA-N	InChI=1S/C6H13O9P/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4-,5+,6?/m1/s1	260.13578	C6H13O9P	3-O-phosphono-D-glucopyranose		chebi:50416		beilstein	2467377;	;formula	C6H13O9P
chebi:79548				L-365260		KDFQABSFVYLGPM-QFIPXVFZSA-N	CN1c2ccccc2C(=N[C@@H](NC(=O)Nc2cccc(C)c2)C1=O)c1ccccc1	N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea	398.45710	C24H22N4O2	InChI=1S/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30)/t22-/m0/s1				cas	118101-09-0;	;kegg	C15026;	;formula	C24H22N4O2
chebi:111468				N-(1,3-benzothiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide		NFJAXZDABROSEY-UHFFFAOYSA-N	C19H19N3O3S2	401.505	CCS(=O)(=O)N1CC2=CC=CC=C2CC1C(=O)NC3=NC4=CC=CC=C4S3	InChI=1S/C19H19N3O3S2/c1-2-27(24,25)22-12-14-8-4-3-7-13(14)11-16(22)18(23)21-19-20-15-9-5-6-10-17(15)26-19/h3-10,16H,2,11-12H2,1H3,(H,20,21,23)		chebi:22475		lincs	LSM-22924;	;formula	C19H19N3O3S2
chebi:116136				N-[[2-(1-piperidinyl)-4-thiophen-2-yl-5-thiazolyl]methylideneamino]cyclopropanecarboxamide		360.500	C1CCN(CC1)C2=NC(=C(S2)C=NNC(=O)C3CC3)C4=CC=CS4	C17H20N4OS2	InChI=1S/C17H20N4OS2/c22-16(12-6-7-12)20-18-11-14-15(13-5-4-10-23-13)19-17(24-14)21-8-2-1-3-9-21/h4-5,10-12H,1-3,6-9H2,(H,20,22)	ACSNUPGSJBXXDR-UHFFFAOYSA-N				lincs	LSM-27592;	;formula	C17H20N4OS2
chebi:108562				3-nitro-4-[[4-(2-oxolanylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]thio]benzamide		C18H17N5O4S2	C1CC(OC1)CN2C(=NN=C2SC3=C(C=C(C=C3)C(=O)N)[N+](=O)[O-])C4=CC=CS4	PDZHTLVMZXEBHV-UHFFFAOYSA-N	431.492	InChI=1S/C18H17N5O4S2/c19-16(24)11-5-6-14(13(9-11)23(25)26)29-18-21-20-17(15-4-2-8-28-15)22(18)10-12-3-1-7-27-12/h2,4-6,8-9,12H,1,3,7,10H2,(H2,19,24)		chebi:35683		lincs	LSM-19936;	;formula	C18H17N5O4S2
chebi:47748				(2S)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylic acid		4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL] METHYL]-2-PIPERAZINECARBOXYLIC ACID	QLUPDKQDBWRPGQ-VWLOTQADSA-N	529.05172	InChI=1S/C26H29ClN4O4S/c27-22-3-1-21-16-24(4-2-20(21)15-22)36(34,35)31-14-13-30(25(18-31)26(32)33)17-19-7-11-29(12-8-19)23-5-9-28-10-6-23/h1-6,9-10,15-16,19,25H,7-8,11-14,17-18H2,(H,32,33)/t25-/m0/s1	[H]OC(=O)[C@@]1([H])N(C([H])([H])C([H])([H])N(C1([H])[H])S(=O)(=O)c1c([H])c([H])c2c([H])c(Cl)c([H])c([H])c2c1[H])C([H])([H])C1([H])C([H])([H])C([H])([H])N(c2c([H])c([H])nc([H])c2[H])C([H])([H])C1([H])[H]	C26H29ClN4O4S	(2S)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylic acid		chebi:46918	chebi:48683		pdbechem	XMG;	;formula	C26H29ClN4O4S
chebi:131830				1,2-di-[(9Z)-hexadecenoyl]glycerol		1,2-dipalmitoleoylglycerol	C35H64O5	DG(16:1/16:1/0:0)	564.881	3-hydroxypropane-1,2-diyl (9Z,9'Z)di-hexadec-9-enoate	DG(16:1(9Z)/16:1(9Z)/0:0)	DG(32:2)	1,2-di-[(9Z)-hexadec-9-enoyl]glycerol	HSQHRRHRYJNSOC-VMNXYWKNSA-N	InChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,33,36H,3-12,17-32H2,1-2H3/b15-13-,16-14-	O(C(CO)COC(CCCCCCC/C=C\\CCCCCC)=O)C(CCCCCCC/C=C\\CCCCCC)=O		chebi:49172	chebi:85686		pmid	22817898;	;formula	C35H64O5
chebi:133695				21-hydroxypregnenolone disulfate		C1[C@@]2([C@]3(CC[C@]4(C)[C@](CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS(O)(=O)=O)[H])[H])(C(COS(O)(=O)=O)=O)[H])[H])C	C21H32O9S2	(3beta)-20-oxopregn-5-ene-3,21-diyl bis(hydrogen sulfate)	Pregnenolone-3,21-disulfate	20-oxopregn-5-ene-3beta,21-diyl bis(hydrogen sulfate)	CBOVWLYQUCVTFA-WPWXJNKXSA-N	492.606	InChI=1S/C21H32O9S2/c1-20-9-7-14(30-32(26,27)28)11-13(20)3-4-15-16-5-6-18(19(22)12-29-31(23,24)25)21(16,2)10-8-17(15)20/h3,14-18H,4-12H2,1-2H3,(H,23,24,25)(H,26,27,28)/t14-,15-,16-,17-,18+,20-,21-/m0/s1		chebi:36885	chebi:16158		cas	5639-07-6;	;pmid	9219925;	;formula	C21H32O9S2;	;reaxys	6024733
chebi:98148				(5S,6S,9R)-14-(cyclobutanecarbonylamino)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		C26H40N4O5	InChI=1S/C26H40N4O5/c1-6-12-27-26(33)30-14-17(2)23(34-5)15-29(4)25(32)21-11-10-20(13-22(21)35-16-18(30)3)28-24(31)19-8-7-9-19/h10-11,13,17-19,23H,6-9,12,14-16H2,1-5H3,(H,27,33)(H,28,31)/t17-,18+,23+/m0/s1	JIFPRSYXXRNMQX-YZZKKUAISA-N	CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCC3)OC[C@H]1C)C)OC)C	488.621		chebi:24995		lincs	LSM-9527;	;formula	C26H40N4O5
chebi:41209				3-(galactopyranosyloxy)-N-(3-\{4-[3-(\{2-[(3-\{4-[3-(\{[3-(galactopyranosyloxy)-5-nitrophenyl]carbonyl\}amino)propyl]piperazin-1-yl\}propyl)amino]-3,4-dioxocyclobut-1-en-1-yl\}amino)propyl]piperazin-1-yl\}propyl)-5-nitrobenzamide		C50H72N10O20	3-(alpha-D-galactopyranosyloxy)-N-(3-{4-[3-({2-[(3-{4-[3-({[3-(hexopyranosyloxy)-5-nitrophenyl]carbonyl}amino)propyl]piperazin-1-yl}propyl)amino]-3,4-dioxocyclobut-1-en-1-yl}amino)propyl]piperazin-1-yl}propyl)-5-nitrobenzamide	WWGXKLSKKKQRMN-IRMXONEKSA-N	1133.16208	[H]OC([H])([H])[C@]1([H])O[C@]([H])(Oc2c([H])c(c([H])c(c2[H])[N+]([O-])=O)C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])N(C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])c2c(N([H])C([H])([H])C([H])([H])C([H])([H])N3C([H])([H])C([H])([H])N(C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)c3c([H])c(O[C@@]4([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])c([H])c(c3[H])[N+]([O-])=O)c(=O)c2=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H]	[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO] -2-(3-{4-[3-(3-NITRO-5-[GALACTOPYRANOSYLOXY]-BENZOYLAMINO)-PROPYL]-PIPERAZIN-1-YL} -PROPYL-AMINO)-3,4-DIOXO-CYCLOBUTENE	InChI=1S/C50H72N10O20/c61-27-35-39(63)43(67)45(69)49(79-35)77-33-23-29(21-31(25-33)59(73)74)47(71)53-7-3-11-57-17-13-55(14-18-57)9-1-5-51-37-38(42(66)41(37)65)52-6-2-10-56-15-19-58(20-16-56)12-4-8-54-48(72)30-22-32(60(75)76)26-34(24-30)78-50-46(70)44(68)40(64)36(28-62)80-50/h21-26,35-36,39-40,43-46,49-52,61-64,67-70H,1-20,27-28H2,(H,53,71)(H,54,72)/t35-,36+,39+,40-,43+,44-,45-,46-,49+,50+/m1/s1		chebi:46944	chebi:22702		pdbechem	BV1;	;formula	C50H72N10O20
chebi:51077				methyl 13-sophorosyloxydocosanoate		CCCCCCCCCC(CCCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C35H66O13/c1-3-4-5-6-10-13-16-19-24(20-17-14-11-8-7-9-12-15-18-21-27(38)44-2)45-35-33(31(42)29(40)26(23-37)47-35)48-34-32(43)30(41)28(39)25(22-36)46-34/h24-26,28-37,39-43H,3-23H2,1-2H3/t24?,25-,26-,28-,29-,30+,31+,32-,33-,34+,35-/m1/s1	694.89074	NKQRPULMZRZDJA-IPORWCFUSA-N	C35H66O13	methyl 13-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]docosanoate		chebi:25248		beilstein	1278128;	;formula	C35H66O13
chebi:30466				telluronic acid		177.61408	telluronic acid	hydridohydroxidodioxidotellurium	NPTIASHZBHWDSH-UHFFFAOYSA-N	[H]O[Te]([H])(=O)=O	H2O3Te	[TeHO2(OH)]	InChI=1S/H2O3Te/c1-4(2)3/h4H,(H,1,2,3)	Telluronsaeure	HTeHO3				formula	H2O3Te
chebi:84251				1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)		C41H81O19P3	InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/t33-,36-,37+,38+,39-,40-,41-/m1/s1	HKWJHKSHEWVOSS-MRQSADPDSA-N	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	970.99170	PIP2[4',5'](16:0/16:0)	1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)		chebi:18348		reaxys	8535734;	;formula	C41H81O19P3
chebi:77510				2,4,6,10-tetramethylpentadecane		2,4,6,10-tetramethylpentadecane	InChI=1S/C19H40/c1-7-8-9-11-17(4)12-10-13-18(5)15-19(6)14-16(2)3/h16-19H,7-15H2,1-6H3	C19H40	RLENBLIPUDEJMW-UHFFFAOYSA-N	CCCCCC(C)CCCC(C)CC(C)CC(C)C	268.52090		chebi:83563		cas	20265-60-5;	;reaxys	1815859;	;formula	C19H40
chebi:125480				LSM-36978		InChI=1S/C21H25N3O3/c25-20(10-6-1-2-7-11-21(26)24-27)23-22-16-17-12-14-19(15-13-17)18-8-4-3-5-9-18/h3-5,8-9,12-16,27H,1-2,6-7,10-11H2,(H,23,25)(H,24,26)	C1=CC=C(C=C1)C2=CC=C(C=C2)C=NNC(=O)CCCCCCC(=O)NO	367.442	C21H25N3O3	BRWRMTIGOLBNCP-UHFFFAOYSA-N				lincs	LSM-36978;	;formula	C21H25N3O3
chebi:127561				[(1R)-1'-(cyclopropylmethyl)-7-methoxy-9-methyl-2-(phenylmethyl)-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		C27H33N3O2	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)CC5CC5)CC6=CC=CC=C6)CO	431.571	LWLKJGUACUOZJJ-DEOSSOPVSA-N	InChI=1S/C27H33N3O2/c1-28-23-12-21(32-2)10-11-22(23)25-26(28)24(15-31)30(14-19-6-4-3-5-7-19)18-27(25)16-29(17-27)13-20-8-9-20/h3-7,10-12,20,24,31H,8-9,13-18H2,1-2H3/t24-/m0/s1				lincs	LSM-39118;	;formula	C27H33N3O2
chebi:110814				1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		DZGZFXRKNSZUSK-JLELKNTQSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4	C33H43N5O4	573.727	InChI=1S/C33H43N5O4/c1-22(2)35-33(40)36-27-14-15-30-28(17-27)32(39)37(5)20-31(41-6)23(3)18-38(24(4)21-42-30)19-25-10-12-26(13-11-25)29-9-7-8-16-34-29/h7-17,22-24,31H,18-21H2,1-6H3,(H2,35,36,40)/t23-,24+,31-/m0/s1		chebi:24995		lincs	LSM-22258;	;formula	C33H43N5O4
chebi:118327				2-[(2R,5S,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]-N-[2-(1-piperidinyl)ethyl]acetamide		C1CCN(CC1)CCNC(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3	439.571	InChI=1S/C21H33N3O5S/c25-16-20-19(23-30(27,28)18-7-3-1-4-8-18)10-9-17(29-20)15-21(26)22-11-14-24-12-5-2-6-13-24/h1,3-4,7-8,17,19-20,23,25H,2,5-6,9-16H2,(H,22,26)/t17-,19+,20-/m1/s1	C21H33N3O5S	WDGFJBRIXWVRNV-YZGWKJHDSA-N				lincs	LSM-29776;	;formula	C21H33N3O5S
chebi:75623				(Z)-hexadec-9-en-1-ol		240.42470	CCCCCC\\C=C/CCCCCCCCO	InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,17H,2-6,9-16H2,1H3/b8-7-	C16H32O	(9Z)-hexadecen-1-ol	palmitoleyl alcohol	(9Z)-hexadec-9-en-1-ol	LBIYNOAMNIKVKF-FPLPWBNLSA-N		chebi:24546		lipid_maps_instance	LMFA05000204;	;pmid	24362891	20195781;	;formula	C16H32O;	;reaxys	3538811
chebi:6603				Lypressin		Lypressin	NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O	InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)	BJFIDCADFRDPIO-UHFFFAOYSA-N	C46H65N13O12S2	8-L-Lysine vasopressin	LVP	DIAPID (TN)	1056.222		chebi:23449		cas	50-57-7;	;kegg	C07105	D00366;	;formula	C46H65N13O12S2
chebi:97424				LSM-8803		CCIBAFIAEKPPJU-RLPNJSHFSA-N	536.684	InChI=1S/C30H36N2O5S/c1-22-17-32(23(2)19-33)30(34)28-16-10-9-15-27(28)26-14-8-7-13-25(26)20-37-29(22)18-31(3)38(35,36)21-24-11-5-4-6-12-24/h4-16,22-23,29,33H,17-21H2,1-3H3/t22-,23+,29-/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)CC4=CC=CC=C4)[C@@H](C)CO	C30H36N2O5S				lincs	LSM-8803;	;formula	C30H36N2O5S
chebi:41212				(4R)-4-(ethylamino)-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide		C12H21N3O5S3	HCRKCZRJWPKOAR-JTQLQIEISA-N	(4R)-4-(ethylamino)-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide	(+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE	[H]N([H])S(=O)(=O)c1sc2c(c1[H])[C@@]([H])(N([H])C([H])([H])C([H])([H])[H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H])S2(=O)=O	383.51036	InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1		chebi:35358		pdbechem	BZ1;	;formula	C12H21N3O5S3
chebi:106116				(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C23H26FN3O3/c1-15-13-27(16(2)14-28)23(29)19-10-17(8-9-18-6-4-5-7-20(18)24)11-26-22(19)30-21(15)12-25-3/h4-7,10-11,15-16,21,25,28H,12-14H2,1-3H3/t15-,16-,21-/m0/s1	NUAJGQJLZRKPPD-QYWGDWMGSA-N	C23H26FN3O3	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=C3F)O[C@H]1CNC)[C@@H](C)CO	411.470				lincs	LSM-17477;	;formula	C23H26FN3O3
chebi:34498				9(S)-HPODE		9(S)-HPOD	9(S)-HpODE	(9S,10E,12Z)-9-hydroperoxy-10,12-octadecadienoic acid	9(S)-HPODE	C18H32O4	(10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoic acid	(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid	312.44430	InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6-,14-11+/t17-/m1/s1	CCCCC\\C=C/C=C/[C@H](CCCCCCCC(O)=O)OO	JGUNZIWGNMQSBM-UINYOVNOSA-N		chebi:36329		kegg	C14827;	;formula	C18H32O4;	;lipid_maps_instance	LMFA02000012;	;cas	29774-12-7;	;pmid	11696374	15670154	17085514;	;knapsack	C00000393;	;reaxys	4192711
chebi:132880				bensulfuron		2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}methyl)benzoic acid	2-[[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]methyl]benzoic acid	396.377	O=C(NS(CC=1C=CC=CC1C(O)=O)(=O)=O)NC2=NC(=CC(=N2)OC)OC	C15H16N4O7S	alpha-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl]-o-toluic acid	PPWBRCCBKOWDNB-UHFFFAOYSA-N	InChI=1S/C15H16N4O7S/c1-25-11-7-12(26-2)17-14(16-11)18-15(22)19-27(23,24)8-9-5-3-4-6-10(9)13(20)21/h3-7H,8H2,1-2H3,(H,20,21)(H2,16,17,18,19,22)		chebi:35618	chebi:76983	chebi:22723		cas	99283-01-9;	;reaxys	8397287;	;formula	C15H16N4O7S;	;pmid	24406793
chebi:103743				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methyl-3-indolyl)acetamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	556.676	InChI=1S/C28H36N4O6S/c1-18-14-32(19(2)17-33)28(35)23-13-21(10-11-25(23)38-26(18)16-31(4)39(5,36)37)29-27(34)12-20-15-30(3)24-9-7-6-8-22(20)24/h6-11,13,15,18-19,26,33H,12,14,16-17H2,1-5H3,(H,29,34)/t18-,19+,26+/m1/s1	VGRSZYTVZUQTAY-MVYHEMRASA-N	C28H36N4O6S				lincs	LSM-15087;	;formula	C28H36N4O6S
chebi:88461				12,13-DiHODE		RGRKFKRAFZJQMS-OOHFSOINSA-N	C18H32O4	312.445	CC/C=C\\CC(C(C/C=C\\CCCCCCCC(O)=O)O)O	(+/-)-12,13-dihydroxy-9Z,15Z-octadecadienoic acid	(9Z,15Z)-12,13-dihydroxyoctadeca-9,15-dienoate	a-12,13-DiHODE	(+/-)-12,13-dihydroxy-9Z,15Z-octadecadienoate	alpha-12,13-DiHODE	InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3,8,10-11,16-17,19-20H,2,4-7,9,12-15H2,1H3,(H,21,22)/b10-3-,11-8-	(9Z,15Z)-12,13-dihydroxyoctadeca-9,15-dienoic acid				hmdb	HMDB10201;	;pmid	21359215;	;formula	C18H32O4;	;lipid_maps_instance	LMFA02000046
chebi:128988				1-[(1S)-1'-[cyclopropyl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-1-butanone		CCCC(=O)N1CC2(CN(C2)C(=O)C3CC3)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C	C24H31N3O4	425.522	InChI=1S/C24H31N3O4/c1-4-5-20(29)27-14-24(12-26(13-24)23(30)15-6-7-15)21-17-9-8-16(31-3)10-18(17)25(2)22(21)19(27)11-28/h8-10,15,19,28H,4-7,11-14H2,1-3H3/t19-/m1/s1	UPZBRRHRCMATBT-LJQANCHMSA-N				lincs	LSM-40540;	;formula	C24H31N3O4
chebi:132567				phosphatidic acid 18:0		PA 18:0	Phosphatidic acid(18:0)	C21H41O8P	226.078	PA(18:0)	O(C(*)=O)C(COC(=O)*)COP(=O)(O)O		chebi:16337		formula	C21H41O8P
chebi:30322				3-acetamidopropanal		C5H9NO2	3-acetamidopropanal	N-(3-oxopropyl)acetamide	InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)	ARJPPNFIEQKVBB-UHFFFAOYSA-N	115.13050	[H]C(=O)CCNC(C)=O		chebi:29347	chebi:73359		beilstein	4364596;	;kegg	C18170;	;formula	C5H9NO2
chebi:96583				N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-phenoxybenzenesulfonamide		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C28H37N5O6S/c1-21-17-32(22(2)19-34)28(35)10-7-15-33-23(16-29-30-33)20-38-27(21)18-31(3)40(36,37)26-13-11-25(12-14-26)39-24-8-5-4-6-9-24/h4-6,8-9,11-14,16,21-22,27,34H,7,10,15,17-20H2,1-3H3/t21-,22+,27+/m1/s1	C28H37N5O6S	571.690	QEXGJGRYUGYWJV-VHSZZVNMSA-N		chebi:35618		lincs	LSM-7962;	;formula	C28H37N5O6S
chebi:81166				Cylindrin		MRNPHCMRIQYRFU-UWAWSDATSA-N	InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3/t21-,23+,24-,25-,26-,28+,29-,30-,31+/m0/s1	CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3C2=CC[C@]2(C)[C@H]4CC[C@@H](C(C)C)[C@]4(C)CC[C@@]32C)C1(C)C	C31H52O	440.74400				kegg	C17534;	;formula	C31H52O
chebi:130057				(1R,5S)-7-[4-(2-fluorophenyl)phenyl]-6-(3-fluorophenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane		NXJMFQMEORUICT-AIZNXBIQSA-N	C23H20F2N2O2S	C1[C@@H]2C([C@@H](N2S(=O)(=O)C3=CC=CC(=C3)F)CN1)C4=CC=C(C=C4)C5=CC=CC=C5F	426.481	InChI=1S/C23H20F2N2O2S/c24-17-4-3-5-18(12-17)30(28,29)27-21-13-26-14-22(27)23(21)16-10-8-15(9-11-16)19-6-1-2-7-20(19)25/h1-12,21-23,26H,13-14H2/t21-,22+,23?				lincs	LSM-41608;	;formula	C23H20F2N2O2S
chebi:119660				N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		C25H36N4O6	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)CN3CCOCC3)[C@@H](C)CO	ZBLNAKCVTQSUGS-IPJJNNNSSA-N	488.578	InChI=1S/C25H36N4O6/c1-18-14-29(19(2)17-30)25(32)21-12-20(6-5-9-33-4)13-26-24(21)35-22(18)15-27(3)23(31)16-28-7-10-34-11-8-28/h12-13,18-19,22,30H,7-11,14-17H2,1-4H3/t18-,19-,22-/m0/s1				lincs	LSM-31106;	;formula	C25H36N4O6
chebi:34374				4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene		C30H29N3O7S	4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene	InChI=1S/C30H29N3O7S/c31-21(30(39)40)10-11-23(34)33-22(29(38)32-13-24(35)36)14-41-28-20-12-16-4-1-2-6-17(16)18-9-8-15-5-3-7-19(27(28)37)25(15)26(18)20/h1-9,12,21-22,27-28,37H,10-11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/t21-,22-,27?,28?/m0/s1	N[C@@H](CCC(=O)N[C@@H](CSC1C(O)c2cccc3ccc4c5ccccc5cc1c4c23)C(=O)NCC(O)=O)C(O)=O	PZXCOGFLSNREMF-SUZCJKPRSA-N	575.634		chebi:16670		kegg	C14855;	;formula	C30H29N3O7S
chebi:7739				Oleanoglycotoxin-A		InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-38(66-40-35(57)33(55)31(53)25(20-50)62-40)36(58)37(26(21-51)63-41)65-39-34(56)32(54)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/t23-,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-,34+,35+,36-,37+,38+,39-,40-,41-,45-,46+,47+,48-/m0/s1	C48H78O18	IPJFUYXEIWFMMG-ZFZFIKJNSA-N	Oleanoglycotoxin-A	943.124	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O				cas	50657-29-9;	;kegg	C08963;	;knapsack	C00003537;	;formula	C48H78O18
chebi:132474				fatty acid-taurine conjugate		*C(NCCS(O)(=O)=O)=O	C3H6NO4SR	N-fatty acyl-taurine	152.150		chebi:33551	chebi:29347		pmid	17116739;	;formula	C3H6NO4SR
chebi:106877				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		561.735	C29H43N3O6S	SKZBTEBCBLPBIZ-KYALDGGBSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CNC	InChI=1S/C29H43N3O6S/c1-20-9-12-25(13-10-20)39(35,36)31-24-11-14-27-26(16-24)29(34)32(22(3)19-33)18-21(2)28(17-30-5)37-15-7-6-8-23(4)38-27/h9-14,16,21-23,28,30-31,33H,6-8,15,17-19H2,1-5H3/t21-,22+,23-,28-/m0/s1		chebi:24995		lincs	LSM-18232;	;formula	C29H43N3O6S
chebi:95128				(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[benzofuran-2,4'-cyclohexane]-1',3-dione		IIUZTXTZRGLYTI-LKUJNTHKSA-N	InChI=1S/C17H19ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h7-8,12H,5-6H2,1-4H3/t8-,12?,17+/m1/s1	C17H19ClO6	354.783	C[C@@H]1CC(=O)CC([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC				lincs	LSM-6396;	;formula	C17H19ClO6
chebi:130168				1,3-benzodioxol-5-yl-[(8R,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O	InChI=1S/C27H30N2O5/c1-18(31)4-5-19-6-8-20(9-7-19)26-22-15-28(12-2-3-13-29(22)23(26)16-30)27(32)21-10-11-24-25(14-21)34-17-33-24/h6-11,14,18,22-23,26,30-31H,2-3,12-13,15-17H2,1H3/t18-,22-,23+,26+/m0/s1	C27H30N2O5	462.539	UELXIDKHDZHDNE-CHWIKRQMSA-N				lincs	LSM-41718;	;formula	C27H30N2O5
chebi:58089				5-phosphonato-D-ribosylaminium(1-)		InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/p-1/t2-,3-,4-,5?/m1/s1	5-phosphonato-D-ribosylaminium anion	SKCBPEVYGOQGJN-SOOFDHNKSA-M	[NH3+]C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O	228.11710	C5H11NO7P	5-phosphonato-D-ribosylaminium	5-O-phosphonato-D-ribofuranosylaminium				formula	C5H11NO7P
chebi:97644				N-[(2S,3R)-4-[benzenesulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-2-fluoro-N-methylbenzamide		InChI=1S/C23H31FN2O5S/c1-17(14-26(18(2)16-27)32(29,30)19-10-6-5-7-11-19)22(31-4)15-25(3)23(28)20-12-8-9-13-21(20)24/h5-13,17-18,22,27H,14-16H2,1-4H3/t17-,18-,22-/m1/s1	466.568	CZAUCXDPQANXEN-JBYIUTFZSA-N	C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@@H](CN(C)C(=O)C2=CC=CC=C2F)OC	C23H31FN2O5S		chebi:35358		lincs	LSM-9023;	;formula	C23H31FN2O5S
chebi:71337				minocycline(1-)		[H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C([O-])[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@]1([H])C2)N(C)C	InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/p-1/t9-,11-,17-,23-/m0/s1	C23H26N3O7	DYKFCLLONBREIL-KVUCHLLUSA-M	456.46840	(1S,4aS,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-1-(dimethylazaniumyl)-4a,7-dihydroxy-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracene-2,5-diolate	minocycline anion				pmid	20212112;	;formula	C23H26N3O7
chebi:105530				3-[1-butyl-5-(diethylsulfamoyl)-2-benzimidazolyl]propanoic acid		NYWAELKLKKYXFV-UHFFFAOYSA-N	381.491	CCCCN1C2=C(C=C(C=C2)S(=O)(=O)N(CC)CC)N=C1CCC(=O)O	InChI=1S/C18H27N3O4S/c1-4-7-12-21-16-9-8-14(26(24,25)20(5-2)6-3)13-15(16)19-17(21)10-11-18(22)23/h8-9,13H,4-7,10-12H2,1-3H3,(H,22,23)	C18H27N3O4S				lincs	LSM-16893;	;formula	C18H27N3O4S
chebi:132994				dihydroxypregnene disulfate anion		pregnenediol disulfate anion	pregnen-diol disulfate		chebi:59696		
chebi:77580				1-hexadecyl-sn-glycero-3-phosphate(2-)		InChI=1S/C19H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-19(20)18-25-26(21,22)23/h19-20H,2-18H2,1H3,(H2,21,22,23)/p-2/t19-/m1/s1	1-O-hexadecyl-sn-glycero-3-phosphate	C19H39O6P	1-O-hexadecyl-sn-glycerol 3-phosphate(2-)	CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])([O-])=O	394.48420	(2R)-3-(hexadecyloxy)-2-hydroxypropyl phosphate	XLVRFPVHQPHXAA-LJQANCHMSA-L		chebi:58014		formula	C19H39O6P
chebi:69621		chebi:9692		Trichothecin		Trichothecin	LJWZOKOFCBPNAG-HULHSAFCSA-N	InChI=1S/C19H24O5/c1-5-6-16(21)24-14-8-15-19(10-22-19)18(14,4)17(3)9-12(20)11(2)7-13(17)23-15/h5-7,13-15H,8-10H2,1-4H3/b6-5-/t13-,14-,15-,17+,18-,19+/m1/s1	C19H24O5	[H][C@]12C[C@@H](OC(=O)\\C=C/C)[C@](C)([C@@]3(C)CC(=O)C(C)=C[C@@]3([H])O1)[C@]21CO1	12,13-Epoxy-4-hydroxytrichothec-9-en-8-one crotonate	332.39090		chebi:55517		cas	6379-69-7;	;kegg	C09742;	;knapsack	C00003196;	;pmid	21978324;	;formula	C19H24O5
chebi:92794				5-amino-1-(2-cyanoethyl)-3-(1-naphthalenylmethyl)-4-pyrazolecarbonitrile		301.346	C18H15N5	C1=CC=C2C(=C1)C=CC=C2CC3=NN(C(=C3C#N)N)CCC#N	GIJOLWKRVUVZJW-UHFFFAOYSA-N	InChI=1S/C18H15N5/c19-9-4-10-23-18(21)16(12-20)17(22-23)11-14-7-3-6-13-5-1-2-8-15(13)14/h1-3,5-8H,4,10-11,21H2				lincs	LSM-3000;	;formula	C18H15N5
chebi:114445				3-[4-(2-furanylmethyl)-5-sulfanylidene-1,2,4-triazolidin-3-ylidene]-2-naphthalenone		InChI=1S/C17H13N3O2S/c21-15-9-12-5-2-1-4-11(12)8-14(15)16-18-19-17(23)20(16)10-13-6-3-7-22-13/h1-9,18H,10H2,(H,19,23)	C1=CC2=CC(=C3NNC(=S)N3CC4=CC=CO4)C(=O)C=C2C=C1	WDIOBSJNOGRWCQ-UHFFFAOYSA-N	C17H13N3O2S	323.371				lincs	LSM-25906;	;formula	C17H13N3O2S
chebi:93198				N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(2-prop-2-enoxyphenyl)methyl]acetamide		C=CCOC1=CC=CC=C1CN(C2=CC3=C(C=C2)OCO3)C(=O)CCl	QQPZDSQLEDTJRI-UHFFFAOYSA-N	InChI=1S/C19H18ClNO4/c1-2-9-23-16-6-4-3-5-14(16)12-21(19(22)11-20)15-7-8-17-18(10-15)25-13-24-17/h2-8,10H,1,9,11-13H2	C19H18ClNO4	359.804				lincs	LSM-3527;	;formula	C19H18ClNO4
chebi:25051				lipid As		lipid A		chebi:24397		formula	
chebi:97624				2-[(2R,5S,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	450.526	InChI=1S/C22H27FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-9,12,15,18,20-21,25-26H,10-11,13-14H2,1H3,(H,24,27)/t15-,18+,20-,21+/m0/s1	YLLZUOSUTCBCJJ-DZLUEKEQSA-N	C22H27FN2O5S				lincs	LSM-9003;	;formula	C22H27FN2O5S
chebi:99015				2-[(2S,4aR,12aS)-8-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C33H40N6O6	616.709	JZQJXXSKGFWMTL-ABMPEJCWSA-N	InChI=1S/C33H40N6O6/c1-20-31(21(2)45-37-20)36-33(42)35-23-9-12-28-26(15-23)32(41)38(3)27-11-10-25(44-29(27)19-43-28)16-30(40)34-24-13-14-39(18-24)17-22-7-5-4-6-8-22/h4-9,12,15,24-25,27,29H,10-11,13-14,16-19H2,1-3H3,(H,34,40)(H2,35,36,42)/t24-,25+,27-,29-/m1/s1	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@@H](CC[C@H](O4)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6)N(C3=O)C				lincs	LSM-10394;	;formula	C33H40N6O6
chebi:63485				N-(phosphonomethyl)iminodiacetic acid		InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)	2,2'-[(phosphonomethyl)imino]diacetic acid	OC(=O)CN(CC(O)=O)CP(O)(O)=O	Phosphonomethyliminodiacetic acid	C5H10NO7P	227.10920	AZIHIQIVLANVKD-UHFFFAOYSA-N	N-(Carboxymethyl)-N-(phosphonomethyl)glycine		chebi:36164		cas	5994-61-6;	;patent	EP0464017	WO9640698	CN101619076	CN101602779	CN101648969	WO9324611	EP0439445;	;pmid	22043012	9057299	18962615;	;formula	C5H10NO7P;	;reaxys	1795744
chebi:108243				2-[(4-fluorophenoxy)methyl]-5-[3-(1-imidazolyl)propylamino]-4-oxazolecarbonitrile		C17H16FN5O2	InChI=1S/C17H16FN5O2/c18-13-2-4-14(5-3-13)24-11-16-22-15(10-19)17(25-16)21-6-1-8-23-9-7-20-12-23/h2-5,7,9,12,21H,1,6,8,11H2	C1=CC(=CC=C1OCC2=NC(=C(O2)NCCCN3C=CN=C3)C#N)F	341.340	LZHVIPISAHVSNV-UHFFFAOYSA-N				lincs	LSM-19620;	;formula	C17H16FN5O2
chebi:92943				2-[[(3R)-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetic acid		393.452	CN(CC[C@H](C1=CC=C(C=C1)F)OC2=CC=C(C=C2)C3=CC=CC=C3)CC(=O)O	FDORQEIHOKEJNX-HSZRJFAPSA-N	C24H24FNO3	InChI=1S/C24H24FNO3/c1-26(17-24(27)28)16-15-23(20-7-11-21(25)12-8-20)29-22-13-9-19(10-14-22)18-5-3-2-4-6-18/h2-14,23H,15-17H2,1H3,(H,27,28)/t23-/m1/s1				lincs	LSM-3197;	;formula	C24H24FNO3
chebi:15783		chebi:12533	chebi:7073	chebi:12422	chebi:21450		N,N-dimethyl-1,4-phenylenediamine		136.19436	N,N-Dimethyl-p-phenylenediamine	InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3	BZORFPDSXLZWJF-UHFFFAOYSA-N	CN(C)c1ccc(N)cc1	N,N-Dimethyl-1,4-phenylenediamine	p-Amino-N,N-dimethylaniline	N,N-dimethyl-p-phenylenediamine	C8H12N2	N,N-dimethylbenzene-1,4-diamine	p-amino-N,N-dimethylaniline	N,N-dimethyl-1,4-phenylenediamine				cas	99-98-9;	;kegg	C04203;	;formula	C8H12N2
chebi:609827		chebi:616834	chebi:42902	chebi:3345		L-canavanine		L-CANAVANINE	Canavanine	C5H12N4O3	O-((Aminoiminomethyl)amino)-L-homoserine	L-Canavanine	N[C@@H](CCONC(N)=N)C(O)=O	176.17380	InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1	FSBIGDSBMBYOPN-VKHMYHEASA-N	O-carbamimidamido-L-homoserine	2-Amino-4-(guanidinooxy)butyric acid		chebi:83822		wikipedia	Canavanine;	;pdbechem	GGB;	;kegg	C00308;	;hmdb	HMDB02706;	;formula	C5H12N4O3	176.17380;	;cas	543-38-4;	;metacyc	CANAVANINE;	;pmid	23671680	22279227;	;knapsack	C00001347;	;reaxys	1726113
chebi:70069				Rhynchophylline		InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1	C22H28N2O4	[H][C@@]1(C[C@]2([H])N(CC[C@]22C(=O)Nc3ccccc23)C[C@@H]1CC)C(=C/OC)\\C(=O)OC	DAXYUDFNWXHGBE-KAXDATADSA-N	Mitrinermine	methyl(E)-2-[(3R,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate	Rhynchophylline	384.46870				cas	76-66-4;	;kegg	C09236;	;knapsack	C00001764;	;pmid	21070010;	;formula	C22H28N2O4
chebi:10224				alpha-Cubebene		alpha-cubeben	204.352	alpha-cubebene	4,10-dimethyl-7-(propan-2-yl)tricyclo[4.4.0.0¹,⁵]dec-3-ene	alpha-Cubebene	alpha-cubenene	XUEHVOLRMXNRKQ-KHMAMNHCSA-N	CC(C)[C@@H]1CC[C@@H](C)[C@@]23CC=C(C)[C@@H]2[C@@H]13	InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1	(-)-alpha-cubebene	a-Cubebene	C15H24				kegg	C09647;	;hmdb	HMDB36413;	;formula	C15H24;	;cas	17699-14-8;	;pmid	21970810	24421258;	;knapsack	C00003120
chebi:16453		chebi:18925	chebi:11168	chebi:533		1,4,5,6-tetrahydro-6-oxonicotinic acid		SDKCWSUZEUBWLP-UHFFFAOYSA-N	1,4,5,6-Tetrahydro-6-oxonicotinate	1,4,5,6-Tetrahydro-6-oxonicotinic acid	InChI=1S/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)	1,4,5,6-tetrahydro-6-oxonicotinic acid	6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylic acid	OC(=O)C1=CNC(=O)CC1	141.12472	C6H7NO3		chebi:79020	chebi:35950		beilstein	472164;	;cas	5155-13-5;	;kegg	C04226;	;formula	C6H7NO3
chebi:63541				(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA		1080.02300	all-cis-7,10,13,16,19-docosapentaenoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C43H68N7O17P3S	docosapentaenoyl-CoA	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	NDRVWKXEWNMEEO-HVGANWHPSA-N	InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4,7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1	22:5(n-3)-CoA	7Z,10Z,13Z,16Z,19Z-Docosapentaenoyl-CoA		chebi:33184	chebi:51006		kegg	C16166;	;formula	C43H68N7O17P3S
chebi:116033				N-[(5R,6S,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CC=CC=C3F)C)OC)C	DGGJSEMSEUAJQA-CEYNDMKZSA-N	C27H36FN3O4	InChI=1S/C27H36FN3O4/c1-6-26(32)29-21-11-12-22-24(13-21)35-17-19(3)31(15-20-9-7-8-10-23(20)28)14-18(2)25(34-5)16-30(4)27(22)33/h7-13,18-19,25H,6,14-17H2,1-5H3,(H,29,32)/t18-,19+,25-/m0/s1	485.592		chebi:24995		lincs	LSM-27489;	;formula	C27H36FN3O4
chebi:115840				1-(4-chlorophenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33ClN4O4	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C	489.008	InChI=1S/C25H33ClN4O4/c1-16-13-29(3)17(2)15-34-22-12-20(28-25(32)27-19-8-6-18(26)7-9-19)10-11-21(22)24(31)30(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17-,23+/m0/s1	JEYMQXVPUHGLIB-HKARXFIJSA-N		chebi:24995		lincs	LSM-27297;	;formula	C25H33ClN4O4
chebi:16130		chebi:18849	chebi:472	chebi:11129		DDT		Clofenotane	1,1,1-trichloro-2,2-bis(4-chlorophenyl)ethane	1,1,1-Trichloro-2,2-bis-(4'-chlorophenyl)ethane	1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane	1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene	1,1-bis(4-chlorophenyl)-2,2,2-trichloroethane	Dichlorodiphenyltrichloroethane	alpha,alpha-bis(p-chlorophenyl)-beta,beta,beta-trichlorethane	clofenotane	354.48476	1,1'-(2,2,2-trichloroethylidene)bis[4-chlorobenzene]	C14H9Cl5	InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H	DDT	p,p'-DDT	p,p'-dichlorodiphenyltrichloroethane	4,4'-DDT	YVGGHNCTFXOJCH-UHFFFAOYSA-N	dichlorodiphenyltrichloroethane	Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl				wikipedia	DDT;	;um-bbd_compid	c0384;	;lincs	LSM-19015;	;kegg	C04623	D07367;	;formula	C14H9Cl5;	;beilstein	1882657;	;metacyc	CPD-43;	;reaxys	1882657;	;cas	50-29-3;	;hmdb	HMDB32127;	;gmelin	509864;	;pmid	24328540	17949680
chebi:95294				2-(1H-benzimidazol-2-yl)-3-(3-nitrophenyl)-2-propenenitrile		C1=CC=C2C(=C1)NC(=N2)C(=CC3=CC(=CC=C3)[N+](=O)[O-])C#N	290.277	C16H10N4O2	BMVPYKZTAYDWTM-UHFFFAOYSA-N	InChI=1S/C16H10N4O2/c17-10-12(8-11-4-3-5-13(9-11)20(21)22)16-18-14-6-1-2-7-15(14)19-16/h1-9H,(H,18,19)				lincs	LSM-6638;	;formula	C16H10N4O2
chebi:83429				(Z)-flumorph		InChI=1S/C21H22FNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14-	371.40210	(2Z)-3-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-(morpholin-4-yl)prop-2-en-1-one	C21H22FNO4	BKBSMMUEEAWFRX-JXAWBTAJSA-N	COc1ccc(cc1OC)C(=C/C(=O)N1CCOCC1)\\c1ccc(F)cc1		chebi:35618	chebi:51750		reaxys	13258328;	;formula	C21H22FNO4
chebi:62131				2-O-palmitoyl-3-O-[(2E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]-2'-O-sulfo-alpha,alpha-trehalose		WOMXHODQVZCNSB-XKNIDABXSA-N	C55H102O16S	InChI=1S/C55H102O16S/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-41(3)37-42(4)38-43(5)53(62)69-50-48(60)45(40-57)67-55(70-54-51(71-72(63,64)65)49(61)47(59)44(39-56)66-54)52(50)68-46(58)36-34-32-30-28-26-23-19-17-15-13-11-9-7-2/h38,41-42,44-45,47-52,54-57,59-61H,6-37,39-40H2,1-5H3,(H,63,64,65)/b43-38+/t41-,42-,44+,45+,47+,48+,49-,50-,51+,52+,54+,55+/m0/s1	CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)\\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC	2-O-palmitoyl-3-O-[(2E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]-alpha-D-glucopyranosyl 2-O-sulfo-alpha-D-glucopyranoside	1051.45400		chebi:26829		pmid	19454700;	;formula	C55H102O16S
chebi:25336				methylpropanoyl-CoA		methylpropanoyl-CoAs		chebi:26296		
chebi:103376				N-[[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		InChI=1S/C32H47N5O6/c1-21(2)34-32(41)35-26-10-11-28-27(17-26)31(40)37(23(4)20-38)18-22(3)29(42-16-8-7-9-24(5)43-28)19-36(6)30(39)25-12-14-33-15-13-25/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H2,34,35,41)/t22-,23-,24+,29+/m1/s1	C32H47N5O6	TYGOPRMPKRHVEQ-CHCBTGSZSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3	597.747		chebi:24995		lincs	LSM-14720;	;formula	C32H47N5O6
chebi:108732				1-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-propan-2-ylurea		ZPQZMRPPCAYKJS-YPCDYVTLSA-N	C28H40N4O4	InChI=1S/C28H40N4O4/c1-19(2)29-28(35)30-24-11-12-25-23(13-24)14-27(34)32(21(4)18-33)15-20(3)26(36-25)17-31(5)16-22-9-7-6-8-10-22/h6-13,19-21,26,33H,14-18H2,1-5H3,(H2,29,30,35)/t20-,21-,26+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CN(C)CC3=CC=CC=C3)[C@H](C)CO	496.643				lincs	LSM-20131;	;formula	C28H40N4O4
chebi:681569				clofarabine		clofarabine	WDDPHFBMKLOVOX-AYQXTPAHSA-N	Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F	2-chloro-9-(2'-deoxy-2'-fluoro-beta-D-arabinofuranosyl)adenine	2-chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)adenine	Cl-F-Ara-A	InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1	clofarabinum	CAFdA	C10H11ClFN5O3	clofarabina	(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol	2-chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-9H-purin-6-amine	303.67700		chebi:22260		wikipedia	Clofarabine;	;cas	123318-82-1;	;kegg	D03546;	;formula	C10H11ClFN5O3;	;beilstein	4882539;	;drugbank	DB00631;	;pmid	19929004
chebi:87315				1-decene		CCCCCCCCC=C	InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3	AFFLGGQVNFXPEV-UHFFFAOYSA-N	dec-1-ene	C10H20	alpha-decene	n-decylene	decylene	140.26580		chebi:32878		cas	872-05-9;	;pmid	25523187;	;reaxys	1737236;	;formula	C10H20;	;lipid_maps_instance	LMFA11000311
chebi:80696				Thiol-containing reductant		HS	S[*]	R'-SH	33.07300				kegg	C16736;	;formula	HS
chebi:133081				class II yanuthone		class 2 yanuthone	class II yanuthones	class 2 yanuthones		chebi:133070		pmid	24684908	25293978;	;formula	
chebi:104299				N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		SSHPSTSVPAJXGJ-FTRWYGJKSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C22H33N5O5S/c1-15-10-26(4)16(2)13-32-19-8-7-17(24-33(29,30)21-12-25(3)14-23-21)9-18(19)22(28)27(5)11-20(15)31-6/h7-9,12,14-16,20,24H,10-11,13H2,1-6H3/t15-,16-,20-/m0/s1	C22H33N5O5S	479.595		chebi:24995		lincs	LSM-15664;	;formula	C22H33N5O5S
chebi:33044				chromium hexafluoride		InChI=1S/Cr.6FH/h;6*1H/q+6;;;;;;/p-6	CrF6	chromium(VI) fluoride	ZLMUYRIFFZDBSE-UHFFFAOYSA-H	hexafluoridochromium	F[Cr](F)(F)(F)(F)F	[CrF6]	165.98652	chromium hexafluoride				gmelin	26615;	;molbase	411;	;formula	CrF6
chebi:24462				gulonic acid		C6H12O7		chebi:33752		pmid	19768707;	;formula	C6H12O7
chebi:20503				5,10-methylenetetrahydrofolylpolyglutamate		N-(N-(N-(N-(N-(N-(N-(N-(4-(3-amino-1,2,5,6,6a,7-hexahydro-1-oxoimidazo(1,5-f)pteridin-8(9H)-yl)benzoyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-L-gamma-glutamyl)-glutamate	5,10-methylenetetrahydrofolylpolyglutamate		chebi:26908		formula	
chebi:84226				(3E)-2,3,4-trimethylhex-3-enal		140.22270	(3E)-2,3,4-trimethylhex-3-enal	InChI=1S/C9H16O/c1-5-7(2)9(4)8(3)6-10/h6,8H,5H2,1-4H3/b9-7+	C9H16O	BVVNPUJZXVWJAQ-VQHVLOKHSA-N	CC\\C(C)=C(/C)C(C)C=O		chebi:24578		pmid	25518943;	;formula	C9H16O
chebi:59247				sulcofuron-sodium		N-(3,4-Dichlorophenyl)-N'-2-(2-sulfo-4-chlorophenoxy)-5-chlorophenyl urea sodium salt	544.16800	Sodium 5-chloro-2-(4-chloro-2-((((3,4-dichlorophenyl)amino)carbonyl)amino)phenoxy)benzenesulphonate	N-3,4-Dichlorophenyl N-5-chloro-2-(2-sodium sulfonyl-4-chlorophenoxy)phenyl urea	Sulcofuron	Sodium 5-chloro-2-(4-chloro-2-(3-(3,4-dichlorophenyl)-ureido)phenoxy)benzenesulfonate	InChI=1S/C19H12Cl4N2O5S.Na/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12;/h1-9H,(H2,24,25,26)(H,27,28,29);/q;+1/p-1	[Na+].[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1	C19H11Cl4N2NaO5S	NMGNJWORLGLLHQ-UHFFFAOYSA-M	sodium 5-chloro-2-(4-chloro-2-{[(3,4-dichlorophenyl)carbamoyl]amino}phenoxy)benzene-1-sulfonate				cas	3567-25-7;	;pmid	8841454;	;formula	C19H11Cl4N2NaO5S;	;reaxys	14188156
chebi:93304				4-methyl-3-nitrobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester		ADBWXKRHRFJRHX-UHFFFAOYSA-N	C18H13N3O6S	399.379	InChI=1S/C18H13N3O6S/c1-11-3-4-12(7-14(11)21(24)25)17(23)27-16-9-26-13(8-15(16)22)10-28-18-19-5-2-6-20-18/h2-9H,10H2,1H3	CC1=C(C=C(C=C1)C(=O)OC2=COC(=CC2=O)CSC3=NC=CC=N3)[N+](=O)[O-]		chebi:25553		lincs	LSM-3660;	;formula	C18H13N3O6S
chebi:17109		chebi:20766	chebi:12243	chebi:2249		7,8-dihydro-7,8-dihydroxykynurenic acid		C10H9NO5	OC1C=Cc2c(O)cc(nc2C1O)C(O)=O	InChI=1S/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,6,9,12,14H,(H,11,13)(H,15,16)	4,7,8-trihydroxy-7,8-dihydroquinoline-2-carboxylic acid	223.18220	LLAWHKBFIBTIBH-UHFFFAOYSA-N	7,8-Dihydro-7,8-dihydroxykynurenate		chebi:26512		kegg	C01249;	;formula	C10H9NO5
chebi:27449		chebi:7335	chebi:21783		N-propanoylimidazole		InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3	GDBUORNHWAZSNU-UHFFFAOYSA-N	N-Propionylimidazole	124.14050	1-(1-Oxopropyl)-1H-imidazole	N-Propanoylimidazole	Propionylimidazolide	C6H8N2O	CCC(=O)n1ccnc1	1-(1H-imidazol-1-yl)propan-1-one				cas	4122-52-5;	;beilstein	112458;	;kegg	C03007;	;formula	C6H8N2O
chebi:35104		chebi:34982	chebi:49891	chebi:33514		strontium(2+)		87.62000	Sr(2+)	strontium(2+)	[Sr++]	Strontium	strontium(2+) ion	PWYYWQHXAPXYMF-UHFFFAOYSA-N	STRONTIUM ION	Sr	strontium(II) cation	InChI=1S/Sr/q+2	Sr2+		chebi:39129		cas	22537-39-9;	;pdbechem	SR;	;kegg	C13884;	;gmelin	6868;	;formula	87.62000	Sr
chebi:101614				2-[(1R,3R,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		QQFBCVYCCQBHCE-RIPRBREISA-N	InChI=1S/C25H30N2O4/c1-26(2)18-7-8-22-20(11-18)21-12-19(30-23(15-28)25(21)31-22)13-24(29)27-10-9-16-5-3-4-6-17(16)14-27/h3-8,11,19,21,23,25,28H,9-10,12-15H2,1-2H3/t19-,21+,23-,25-/m1/s1	422.518	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@@H](O[C@@H]3CO)CC(=O)N4CCC5=CC=CC=C5C4	C25H30N2O4				lincs	LSM-12977;	;formula	C25H30N2O4
chebi:79370				ibho#10		HYGXRAVBIUWTNN-HIYLOANVSA-N	C[C@@H]1O[C@@H](OCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12	(3R)-9-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}-3-hydroxynonanoic acid	463.52070	C24H33NO8	3R-hydroxy-9-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-nonanoic acid	InChI=1S/C24H33NO8/c1-15-21(33-23(30)18-14-25-19-10-6-5-9-17(18)19)13-20(27)24(32-15)31-11-7-3-2-4-8-16(26)12-22(28)29/h5-6,9-10,14-16,20-21,24-27H,2-4,7-8,11-13H2,1H3,(H,28,29)/t15-,16+,20+,21+,24+/m0/s1		chebi:79024	chebi:61355	chebi:25384		cas	1355683-38-3;	;smid	ibho%2310;	;pmid	22239548;	;formula	C24H33NO8;	;reaxys	22233486
chebi:105759				N-[(tert-butylamino)-oxomethyl]-2-[4-(3-chlorophenyl)-1-piperazinyl]acetamide		InChI=1S/C17H25ClN4O2/c1-17(2,3)20-16(24)19-15(23)12-21-7-9-22(10-8-21)14-6-4-5-13(18)11-14/h4-6,11H,7-10,12H2,1-3H3,(H2,19,20,23,24)	C17H25ClN4O2	CC(C)(C)NC(=O)NC(=O)CN1CCN(CC1)C2=CC(=CC=C2)Cl	352.860	DFEKTQJALPKHPK-UHFFFAOYSA-N				lincs	LSM-17121;	;formula	C17H25ClN4O2
chebi:72451				hexaammineiridium(3+)		[NH3+][Ir-3]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]	InChI=1S/Ir.6H3N/h;6*1H3/q+3;;;;;;	hexaammineiridium(III)	hexaammineiridium(3+)	294.40000	[Ir(NH3)6](3+)	CGMAOQLDNKCXGK-UHFFFAOYSA-N	IRIDIUM HEXAMMINE ION	H18IrN6				pdbechem	IRI;	;formula	H18IrN6
chebi:2675				amoxapine		2-chloro-11-(piperazin-1-yl)dibenzo[b,f][1,4]oxazepine	Desmethylloxapin	Clc1ccc2Oc3ccccc3N=C(N3CCNCC3)c2c1	2-Chloro-11-(1-piperazinyl)dibenz(b,f)(1,4)oxazepine	InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2	amoxapina	C17H16ClN3O	313.78100	amoxapinum	amoxapine	QWGDMFLQWFTERH-UHFFFAOYSA-N				wikipedia	Amoxapine;	;beilstein	832057;	;lincs	LSM-2021;	;kegg	D00228;	;formula	C17H16ClN3O;	;patent	US3663696	FR1508536;	;cas	14028-44-5;	;drugbank	DB00543
chebi:67614				chaetoviridin E		CC[C@H](C)\\C=C\\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)C(\\C)=C\\C)=C3C2=CO1	414.87900	C23H23ClO5	(6aS)-5-chloro-6a-methyl-9-[(2E)-2-methylbut-2-enoyl]-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6H-furo[2,3-h]isochromene-6,8(6aH)-dione	XEBNYZYYHZZSJR-IIWQDEIUSA-N	InChI=1S/C23H23ClO5/c1-6-12(3)8-9-14-10-15-16(11-28-14)18-17(20(25)13(4)7-2)22(27)29-23(18,5)21(26)19(15)24/h7-12H,6H2,1-5H3/b9-8+,13-7+/t12-,23-/m0/s1		chebi:37581	chebi:51689		pmid	21548578;	;formula	C23H23ClO5;	;reaxys	18602628
chebi:133709				3-methoxytyramine sulfate zwitterion		InChI=1S/C9H13NO5S/c1-14-9-6-7(4-5-10)2-3-8(9)15-16(11,12)13/h2-3,6H,4-5,10H2,1H3,(H,11,12,13)	ORZHQEJEAKXCJA-UHFFFAOYSA-N	C(CC=1C=C(C(=CC1)OS([O-])(=O)=O)OC)[NH3+]	C9H13NO5S	4-(2-azaniumylethyl)-2-methoxyphenyl sulfate	247.270				formula	C9H13NO5S
chebi:68517				17beta(H),21beta(H)-bishomohopanol		PLFFHJWXOGYWPR-BPLMESIISA-N	bishomohopanol	bacteriohopan-32-ol	17beta(H),21beta(H) bishomohopanol	17betaH,21betaH-bishomohopanol	C32H56O	beta,beta-bishomohopanol	[H][C@@]1(CC[C@@]2(C)[C@@]1([H])CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]12C)C(C)CCCO	bacteriohopane-32-ol	456.78640	InChI=1S/C32H56O/c1-22(10-8-21-33)23-13-18-29(4)24(23)14-19-31(6)26(29)11-12-27-30(5)17-9-16-28(2,3)25(30)15-20-32(27,31)7/h22-27,33H,8-21H2,1-7H3/t22?,23-,24+,25+,26-,27-,29+,30+,31-,32-/m1/s1		chebi:15734		pmid	7550095	11540730;	;formula	C32H56O;	;reaxys	7625942
chebi:28071		chebi:14442	chebi:14441	chebi:19426	chebi:5911	chebi:24818		(indol-3-ylacetyl)-myo-inositol 3-L-arabinoside		(indol-3-yl)acetyl-myo-inositol 3-L-arabinoside	(1S,2S,3R,4S,5S,6S)-4-(beta-L-arabinopyranosyloxy)-2,3,5,6-tetrahydroxycyclohexyl 1H-indol-3-ylacetate	O[C@H]1CO[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](OC(=O)Cc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O	Indole-3-ylacetyl-myo-inositol L-arabinoside	469.43922	C21H27NO11	RBVNENAKUTUHCM-JLJUYRCPSA-N	InChI=1S/C21H27NO11/c23-11-7-31-21(18(30)13(11)25)33-20-16(28)14(26)19(15(27)17(20)29)32-12(24)5-8-6-22-10-4-2-1-3-9(8)10/h1-4,6,11,13-23,25-30H,5,7H2/t11-,13-,14-,15-,16-,17+,18+,19+,20+,21+/m0/s1				kegg	C04611;	;formula	C21H27NO11
chebi:63576				maltose 1-phosphate(2-)		alpha-maltose 1-phosphate(2-)	alpha-D-glucopyranosyl-(1->4)-1-O-phosphonato-alpha-D-glucopyranose	VRKQBSISJQUWFI-QUYVBRFLSA-L	4-O-alpha-D-glucopyranosyl-1-O-phosphonato-alpha-D-glucopyranose	420.26050	C12H21O14P	InChI=1S/C12H23O14P/c13-1-3-5(15)6(16)8(18)11(23-3)25-10-4(2-14)24-12(9(19)7(10)17)26-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1	alpha-maltose 1-phosphate	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O				pmid	20507595;	;formula	C12H21O14P
chebi:97047				(8R,9S)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)O)N=N2)[C@H](C)CO	C23H35N5O4	445.556	InChI=1S/C23H35N5O4/c1-17-11-28(18(2)15-29)23(31)5-4-10-27-13-20(24-25-27)16-32-22(17)14-26(3)12-19-6-8-21(30)9-7-19/h6-9,13,17-18,22,29-30H,4-5,10-12,14-16H2,1-3H3/t17-,18-,22-/m1/s1	YNSZNIPNNMZZOV-JBYIUTFZSA-N		chebi:24995		lincs	LSM-8426;	;formula	C23H35N5O4
chebi:123268				4-(2,5-dioxo-1-pyrrolidinyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide		448.496	COC1=CC=C(C=C1)N2C(=C3CSCC3=N2)NC(=O)C4=CC=C(C=C4)N5C(=O)CCC5=O	SWYRPMKZMBENEA-UHFFFAOYSA-N	InChI=1S/C23H20N4O4S/c1-31-17-8-6-16(7-9-17)27-22(18-12-32-13-19(18)25-27)24-23(30)14-2-4-15(5-3-14)26-20(28)10-11-21(26)29/h2-9H,10-13H2,1H3,(H,24,30)	C23H20N4O4S		chebi:48470		lincs	LSM-34710;	;formula	C23H20N4O4S
chebi:116057				2-methoxy-N-[(4S,7S,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		465.541	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)COC	LPUASZNJMDRPQZ-TWOQFEAHSA-N	InChI=1S/C23H35N3O7/c1-15-10-26(22(28)14-31-5)16(2)12-33-19-8-7-17(24-21(27)13-30-4)9-18(19)23(29)25(3)11-20(15)32-6/h7-9,15-16,20H,10-14H2,1-6H3,(H,24,27)/t15-,16-,20+/m0/s1	C23H35N3O7		chebi:24995		lincs	LSM-27513;	;formula	C23H35N3O7
chebi:119789				2-[2-[[4-oxo-3-[(6-oxo-1-cyclohexa-2,4-dienylidene)methylamino]-2-sulfanylidene-5-thiazolidinylidene]methyl]phenoxy]acetic acid		C1=CC=C(C(=C1)C=C2C(=O)N(C(=S)S2)NC=C3C=CC=CC3=O)OCC(=O)O	C19H14N2O5S2	XNRKOFJGIHDTAX-UHFFFAOYSA-N	414.458	InChI=1S/C19H14N2O5S2/c22-14-7-3-1-6-13(14)10-20-21-18(25)16(28-19(21)27)9-12-5-2-4-8-15(12)26-11-17(23)24/h1-10,20H,11H2,(H,23,24)		chebi:25384		lincs	LSM-31233;	;formula	C19H14N2O5S2
chebi:107392				1H-benzimidazole-5,6-diamine		SJVPHAOWYMKBPE-UHFFFAOYSA-N	148.165	C1=C2C(=CC(=C1N)N)N=CN2	C7H8N4	InChI=1S/C7H8N4/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,8-9H2,(H,10,11)				lincs	LSM-18746;	;formula	C7H8N4
chebi:94193				5-(3-cyclohexyl-1-pyrrolidinyl)-6-phenyl-3-(2-pyridinyl)-1,2,4-triazine		JNMZVPMPLIWXEY-UHFFFAOYSA-N	C1CCC(CC1)C2CCN(C2)C3=C(N=NC(=N3)C4=CC=CC=N4)C5=CC=CC=C5	385.506	C24H27N5	InChI=1S/C24H27N5/c1-3-9-18(10-4-1)20-14-16-29(17-20)24-22(19-11-5-2-6-12-19)27-28-23(26-24)21-13-7-8-15-25-21/h2,5-8,11-13,15,18,20H,1,3-4,9-10,14,16-17H2		chebi:23665		lincs	LSM-4813;	;formula	C24H27N5
chebi:71353				Mo(VI)-molybdopterin cytosine dinucleotide		MoO2(OH)Dtpp-mCDP	KGCKMLSJAXDKBP-RRNIHQQDSA-L	InChI=1S/C19H26N8O13P2S2.Mo.2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30);;;/q;+2;;/p-2/t5-,6-,8+,10-,11-,16-,17-;;;/m1.../s1	C19H24MoN8O15P2S2	cytidylyl molybdenum cofactor	826.46000	{5'-O-[{[{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidinato(2-)}(dioxo)molybdenum	MoO2-molybdopterin cytosine dinucleotide	[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](=O)(=O)S1)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2		chebi:37146		metacyc	CPD0-1882;	;formula	C19H24MoN8O15P2S2
chebi:29003		chebi:18776	chebi:18570	chebi:415	chebi:385		L-citramalic acid		(2S)-2-hydroxy-2-methylbutanedioic acid	(S)-2-Hydroxy-2-methylsuccinic acid	148.11402	XFTRTWQBIOMVPK-YFKPBYRVSA-N	C5H8O5	L-Citramalic acid	(3S)-Citramalic acid	S-alpha-Hydroxypyrotartaric acid	C[C@](O)(CC(O)=O)C(O)=O	(3S)-alpha-Hydroxypyrotartaric acid	InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1	(2S)-2-Hydroxy-2-methylbutanedioate	(2S)-2-hydroxy-2-methylsuccinic acid	S-Citramalic acid	(S)-2-Methylmalic acid	L-alpha-Hydroxypyrotartaric acid	(S)-Citramalic acid		chebi:15584		cas	6236-09-5;	;kegg	C08645	C02614;	;knapsack	C00001181;	;formula	C5H8O5
chebi:51432				cucurbit[6]uril		MSBXTPRURXJCPF-DQWIULQBSA-N	996.82560	C36H36N24O12	CB[6]	dodecahydro-1H,4H,14H,17H-2,16:3,15-dimethano-5H,6H,7H,8H,9H,10H,11H,12H,13H,18H,19H,20H,21H,22H,23H,24H,25H,26H-2,3,4a,5a,6a,7a,8a,9a,10a,11a,12a,13a,15,16,17a,18a,19a,20a,21a,22a,23a,24a,25a,26a-tetracosaazabispentaleno[1''',6''':5'',6'',7'']cycloocta[1'',2'',3'':3',4']pentaleno(1',6':5,6,7)cycloocta(1,2,3-gh:1',2',3'-g'h')cycloocta(1,2,3-cd:5,6,7-c'd')dipentalene-1,4,6,8,10,12,14,17,19,21,23,25-dodecone	cucurbituril	[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN(C3=O)[C@]1([H])N1CN3C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN2C1=O)[C@]4([H])[C@@]5%17[H])[C@]6([H])[C@@]7%16[H])[C@]8([H])[C@@]9%15[H])[C@]%10([H])[C@@]%11%14[H])[C@]%12([H])[C@@]%133[H]	InChI=1S/C36H36N24O12/c61-25-37-1-38-14-16-42(26(38)62)4-46-18-20-50(30(46)66)8-54-22-24-58(34(54)70)11-57-23-21-53(33(57)69)7-49-19-17-45(29(49)65)3-41(25)15-13(37)39-2-40(14)28(64)44(16)6-48(18)32(68)52(20)10-56(22)36(72)60(24)12-59(23)35(71)55(21)9-51(19)31(67)47(17)5-43(15)27(39)63/h13-24H,1-12H2/t13-,14+,15+,16-,17-,18+,19+,20-,21-,22+,23+,24-				beilstein	4933186;	;cas	80262-44-8;	;gmelin	1445189	1445227;	;formula	C36H36N24O12
chebi:107387				5-ethyl-N-[[2-(3-pyridinyl)-4-thiazolyl]methyl]-2-thiophenesulfonamide		365.497	MSZJNNMULKOVET-UHFFFAOYSA-N	InChI=1S/C15H15N3O2S3/c1-2-13-5-6-14(22-13)23(19,20)17-9-12-10-21-15(18-12)11-4-3-7-16-8-11/h3-8,10,17H,2,9H2,1H3	CCC1=CC=C(S1)S(=O)(=O)NCC2=CSC(=N2)C3=CN=CC=C3	C15H15N3O2S3				lincs	LSM-18741;	;formula	C15H15N3O2S3
chebi:120779				1-[1-(4-fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-2-(4-methyl-1-piperidinyl)ethanone		CC1CCN(CC1)CC(=O)C2=C(N(C(=C2)C)C3=CC=C(C=C3)F)C	InChI=1S/C20H25FN2O/c1-14-8-10-22(11-9-14)13-20(24)19-12-15(2)23(16(19)3)18-6-4-17(21)5-7-18/h4-7,12,14H,8-11,13H2,1-3H3	C20H25FN2O	JZCVNTHDAGQJFQ-UHFFFAOYSA-N	328.424				lincs	LSM-32221;	;formula	C20H25FN2O
chebi:96119				(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C24H29N3O4/c1-16-14-27(17(2)15-28)24(29)21-11-19(12-26-23(21)31-22(16)13-25-3)9-8-18-6-5-7-20(10-18)30-4/h5-7,10-12,16-17,22,25,28H,13-15H2,1-4H3/t16-,17-,22-/m1/s1	FZSLNURVQGYNPU-DRSNIGMVSA-N	C24H29N3O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC(=CC=C3)OC)O[C@@H]1CNC)[C@H](C)CO	423.506		chebi:51683		lincs	LSM-7498;	;formula	C24H29N3O4
chebi:80776				S 1319		CNCC(O)c1ccc(O)c2[nH]c(=O)sc12	AWWPNKWNJLNEKN-UHFFFAOYSA-N	C10H12N2O3S	InChI=1S/C10H12N2O3S/c1-11-4-7(14)5-2-3-6(13)8-9(5)16-10(15)12-8/h2-3,7,11,13-14H,4H2,1H3,(H,12,15)	240.27900				cas	220752-37-4;	;kegg	C16880;	;formula	C10H12N2O3S
chebi:64449				phenylarsonate(1-)		201.03160	LVKZSFMYNWRPJX-UHFFFAOYSA-M	O[As]([O-])(=O)c1ccccc1	hydrogen phenylarsonate	C6H6AsO3	InChI=1S/C6H7AsO3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)/p-1				cas	67303-65-5;	;reaxys	3942088;	;formula	C6H6AsO3
chebi:6401				Ledol		222.367	C15H26O	Ledol	C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C	AYXPYQRXGNDJFU-AOWZIMASSA-N	InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15-/m1/s1				cas	577-27-5;	;kegg	C09698;	;knapsack	C00003161;	;formula	C15H26O
chebi:15508		chebi:24198	chebi:10574	chebi:12405		gamma-linolenoyl-CoA		InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,14-15,26-28,32-34,38,49-50H,4-7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1	gamolenoyl-CoA	CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	6-cis,9-cis,12-cis-octadecatrienoyl-CoA	gamma-linolenoyl-coenzyme A	6-cis,9-cis,12-cis-octadecatrienoyl-coenzyme A	(Z,Z,Z)-6,9,12-octadecatrienoyl-coenzyme A	gamma-Linolenoyl-CoA	1027.94972	C39H64N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(6Z,12Z,15Z)-octadeca-6,12,15-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	XZQYPTBYQYZGRU-FHDVEODPSA-N	(6Z,9Z,12Z)-6,9,12-octadecatrienoyl-CoA	(Z,Z,Z)-6,9,12-octadecatrienoyl-CoA	GLA-CoA		chebi:51006		kegg	C03035;	;hmdb	HMDB06368;	;pmid	3722151	2297524	1310052;	;formula	C39H64N7O17P3S
chebi:121565				2-[(3-cyano-5,7-dimethyl-2-quinolinyl)thio]-N-(2-furanylmethyl)acetamide		351.424	C19H17N3O2S	CC1=CC(=C2C=C(C(=NC2=C1)SCC(=O)NCC3=CC=CO3)C#N)C	InChI=1S/C19H17N3O2S/c1-12-6-13(2)16-8-14(9-20)19(22-17(16)7-12)25-11-18(23)21-10-15-4-3-5-24-15/h3-8H,10-11H2,1-2H3,(H,21,23)	GLKWLQVECQPEBT-UHFFFAOYSA-N				lincs	LSM-33008;	;formula	C19H17N3O2S
chebi:85821				triacylglycerol 47:4		TG(47:4)	785.23012	TAG 47:4	[*]C(=O)OCC(COC([*])=O)OC([*])=O	C50H88O6		chebi:17855		formula	C50H88O6
chebi:122167				4-bromo-2-phenyl-5-(1-piperidinyl)-3-pyridazinone		InChI=1S/C15H16BrN3O/c16-14-13(18-9-5-2-6-10-18)11-17-19(15(14)20)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2	334.211	C15H16BrN3O	C1CCN(CC1)C2=C(C(=O)N(N=C2)C3=CC=CC=C3)Br	PFFQYDKLRPGBSH-UHFFFAOYSA-N		chebi:23665		lincs	LSM-33610;	;formula	C15H16BrN3O
chebi:121751				6-[(4-bromoanilino)methylidene]-2,4-dichloro-1-cyclohexa-2,4-dienone		InChI=1S/C13H8BrCl2NO/c14-9-1-3-11(4-2-9)17-7-8-5-10(15)6-12(16)13(8)18/h1-7,17H	C13H8BrCl2NO	345.019	HYFOXYILVSJTRI-UHFFFAOYSA-N	C1=CC(=CC=C1NC=C2C=C(C=C(C2=O)Cl)Cl)Br				lincs	LSM-33194;	;formula	C13H8BrCl2NO
chebi:9536				thiamylal		5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dione	5-allyl-5-(1-methylbutyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione	5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid	InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)	thioseconal	Thiamylal	XLOMZPUITCYLMJ-UHFFFAOYSA-N	CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O	C12H18N2O2S	254.34960	dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-4,6(1H,5H)-pyrimidinedione	5-allyl-5-(1-methylbutyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione				wikipedia	Thiamylal;	;beilstein	225331;	;lincs	LSM-4367;	;kegg	C07846	D06106;	;hmdb	HMDB15285;	;formula	C12H18N2O2S;	;cas	77-27-0;	;drugbank	DB01154;	;pmid	24351886	20434100	23852608	1943061;	;reaxys	225331
chebi:118650				N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[(4-methoxyanilino)-oxomethyl]amino]-2-oxanyl]ethyl]-3-(1-piperidinyl)propanamide		462.583	InChI=1S/C24H38N4O5/c1-32-19-7-5-18(6-8-19)26-24(31)27-21-10-9-20(33-22(21)17-29)11-13-25-23(30)12-16-28-14-3-2-4-15-28/h5-8,20-22,29H,2-4,9-17H2,1H3,(H,25,30)(H2,26,27,31)/t20-,21+,22+/m1/s1	COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CCNC(=O)CCN3CCCCC3	VIRGWJWOQCDSPY-FSSWDIPSSA-N	C24H38N4O5				lincs	LSM-30099;	;formula	C24H38N4O5
chebi:70796				1-deoxy-11beta-hydroxypentalenic acid		InChI=1S/C15H22O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11-12,16H,5-7H2,1-3H3,(H,17,18)/t8-,9-,11+,12-,15-/m1/s1	250.33340	[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)[C@H](O)C[C@@]1([H])C(=C2)C(O)=O	(1S,2R,3aR,5aS,8aR)-2-hydroxy-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid	IZHNAGBQRXWHMT-QLLAZOAUSA-N	C15H22O3		chebi:37125		metacyc	CPD-13620;	;formula	C15H22O3;	;pmid	16704250
chebi:30958				Sudan I		InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H/b18-17+	MRQIXHXHHPWVIL-ISLYRVAYSA-N	Fast Orange	benzeneazo-beta-naphthol	1-(Phenylazo)-2-naphthalenol	248.27936	Oc1ccc2ccccc2c1\\N=N\\c1ccccc1	1-phenylazo-beta-naphthol	1-Phenylazo-2-naphthol	Fast Oil Orange	1-(phenyldiazenyl)naphthalen-2-ol	Soudan I	C.I. Solvent Yellow 14	Grasal Orange	C16H12N2O	Spirit Orange				cas	842-07-9;	;kegg	C19525;	;formula	C16H12N2O
chebi:37872				octanediol		octanediol	C8H18O2				formula	C8H18O2
chebi:117157				N,N-dimethylcarbamic acid [4-[6-(trifluoromethyl)-2-imidazo[1,2-a]pyridinyl]phenyl] ester		C17H14F3N3O2	349.308	PHLZGTFMDLJGLR-UHFFFAOYSA-N	InChI=1S/C17H14F3N3O2/c1-22(2)16(24)25-13-6-3-11(4-7-13)14-10-23-9-12(17(18,19)20)5-8-15(23)21-14/h3-10H,1-2H3	CN(C)C(=O)OC1=CC=C(C=C1)C2=CN3C=C(C=CC3=N2)C(F)(F)F				lincs	LSM-28606;	;formula	C17H14F3N3O2
chebi:128078				(1R,2aS,8bS)-1-(hydroxymethyl)-2-[2-(4-morpholinyl)-1-oxoethyl]-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide		BIVWTSHLSFNMQV-HBFSDRIKSA-N	InChI=1S/C21H30N4O4/c1-2-7-22-21(28)24-12-17-20(15-5-3-4-6-16(15)24)18(14-26)25(17)19(27)13-23-8-10-29-11-9-23/h3-6,17-18,20,26H,2,7-14H2,1H3,(H,22,28)/t17-,18+,20+/m1/s1	C21H30N4O4	402.488	CCCNC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)CN3CCOCC3)CO)C4=CC=CC=C41				lincs	LSM-39634;	;formula	C21H30N4O4
chebi:117230				5-[(4-methoxy-3-methylphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione		InChI=1S/C14H14N2O3S/c1-8-6-9(4-5-11(8)19-3)7-10-12(17)15-14(20)16(2)13(10)18/h4-7H,1-3H3,(H,15,17,20)	C14H14N2O3S	CC1=C(C=CC(=C1)C=C2C(=O)NC(=S)N(C2=O)C)OC	CJSJRXHMLSWSKZ-UHFFFAOYSA-N	290.339				lincs	LSM-28679;	;formula	C14H14N2O3S
chebi:43394				alpha-L-iduronic acid		AEMOLEFTQBMNLQ-VCSGLWQLSA-N	InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4+,6+/m0/s1	O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	194.13940	C6H10O7	alpha-L-idopyranuronic acid	L-IDURONIC ACID		chebi:47903		pdbechem	IDR;	;reaxys	22923501;	;formula	C6H10O7
chebi:83414				alkyl sulfate(1-)		an alkyl sulfate	alkyl sulfate anion	O4SR	[O-]S(=O)(=O)O[*]		chebi:58958		metacyc	Organo-Sulfates;	;formula	O4SR
chebi:5958				Iproniazid		CC(C)NNC(=O)c1ccncc1	InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)	NYMGNSNKLVNMIA-UHFFFAOYSA-N	179.21900	C9H13N3O	Iproniazid		chebi:35363		cas	54-92-2;	;lincs	LSM-5940;	;kegg	C11777	D02579;	;formula	C9H13N3O
chebi:22065		chebi:44727		S-palmitoyl-L-cysteine		FRAMWPHPFIXRCP-KRWDZBQOSA-N	S-hexadecanoyl-L-cysteine	InChI=1S/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)24-16-17(20)19(22)23/h17H,2-16,20H2,1H3,(H,22,23)/t17-/m0/s1	359.56700	CCCCCCCCCCCCCCCC(=O)SC[C@H](N)C(O)=O	C19H37NO3S		chebi:51277		drugbank	DB08342;	;pdbechem	P1L;	;formula	359.56700	C19H37NO3S
chebi:28470		chebi:20428	chebi:2083	chebi:1884		3,5-dihydro-4H-imidazol-4-one		C3H4N2O	CAAMSDWKXXPUJR-UHFFFAOYSA-N	InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6)	3,5-dihydro-4H-imidazol-4-one	84.07674	4-Imidazolone	O=C1CN=CN1	Imidazolone				beilstein	105893;	;kegg	C06195;	;formula	C3H4N2O	84.07674
chebi:76265				1,2-diacyl-3-O-(beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc)-sn-glycerol		1,2-diacyl-3-O-(beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc)-sn-glycerol	C23H36O20R2	1,2-diacyl-3-O-(beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl)-sn-glycerol	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O				pmid	9720862	21835921;	;formula	C23H36O20R2
chebi:63536				5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid		5-[(2-amino-3H-benzimidazol-5-yl)amino]-5-oxopentanoic acid	5-[(2-amino-1H-benzimidazol-6-yl)amino]-5-oxopentanoic acid	C12H14N4O3	262.26460	2-amino-6-glutaramidobenzimidazole	KYOKAWLLGVBQKM-UHFFFAOYSA-N	InChI=1S/C12H14N4O3/c13-12-15-8-5-4-7(6-9(8)16-12)14-10(17)2-1-3-11(18)19/h4-6H,1-3H2,(H,14,17)(H,18,19)(H3,13,15,16)	Nc1nc2ccc(NC(=O)CCCC(O)=O)cc2[nH]1		chebi:35735	chebi:25384		reaxys	10458230;	;formula	C12H14N4O3;	;pmid	19846764
chebi:68661				beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer 1(II''),9(II')-lactone		Ganglioside GD1b-lactone	(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside 1(II''),9(II')-lactone	disialo GD1b-lactone	[H][C@]1(O[C@@]2(C[C@H](O)[C@H]1NC(C)=O)O[C@H](COC2=O)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]1CO)C(O)=O)[C@H](O)[C@H](O)CO	C67H111N4O38R	beta-Galp-(1->3)-beta-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer 1(II''),9(II')-lactone	disialoganglioside GD1b-lactone		chebi:25000	chebi:36543		pmid	21131969;	;formula	C67H111N4O38R
chebi:107959				4-(2-methoxyphenoxy)-N-(3-pyridinyl)benzenesulfonamide		YPBLFFVWZZGYBR-UHFFFAOYSA-N	C18H16N2O4S	InChI=1S/C18H16N2O4S/c1-23-17-6-2-3-7-18(17)24-15-8-10-16(11-9-15)25(21,22)20-14-5-4-12-19-13-14/h2-13,20H,1H3	356.397	COC1=CC=CC=C1OC2=CC=C(C=C2)S(=O)(=O)NC3=CN=CC=C3		chebi:35618		lincs	LSM-19336;	;formula	C18H16N2O4S
chebi:6113				karakoline		C22H35NO4	20-ethyl-16beta-methoxy-4-methylaconitane-1alpha,8,14alpha-triol	Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-methyl-, (1-alpha,14-alpha,16-beta)-	Karacoline	[H][C@]12C[C@]3([H])[C@]([H])([C@H]1O)[C@](O)(C[C@@H]2OC)[C@@]1([H])C[C@]2([H])[C@@]4(C)CC[C@H](O)[C@@]32C1N(CC)C4	377.51764	Carmicheline	InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18+,19?,20+,21+,22-/m1/s1	Karakoline	HKQZUYOVMYOFIT-VHNBHZRZSA-N	Carmichaeline		chebi:35681	chebi:26878		cas	39089-30-0;	;kegg	C08693;	;knapsack	C00001649;	;formula	C22H35NO4
chebi:120499				3-chloro-4-propan-2-ylsulfonyl-2-thiophenecarbohydrazide		C8H11ClN2O3S2	InChI=1S/C8H11ClN2O3S2/c1-4(2)16(13,14)5-3-15-7(6(5)9)8(12)11-10/h3-4H,10H2,1-2H3,(H,11,12)	CC(C)S(=O)(=O)C1=CSC(=C1Cl)C(=O)NN	UFJMBCWOADVTNU-UHFFFAOYSA-N	282.770				lincs	LSM-31942;	;formula	C8H11ClN2O3S2
chebi:120226				3,5-dichloro-N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[1-oxo-3-(1-piperidinyl)propyl]amino]-2-oxanyl]ethyl]benzamide		486.433	C1CCN(CC1)CCC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)C3=CC(=CC(=C3)Cl)Cl	QXXUXEAVRGHKMM-NJDAHSKKSA-N	InChI=1S/C23H33Cl2N3O4/c24-17-12-16(13-18(25)14-17)23(31)26-8-6-19-4-5-20(21(15-29)32-19)27-22(30)7-11-28-9-2-1-3-10-28/h12-14,19-21,29H,1-11,15H2,(H,26,31)(H,27,30)/t19-,20-,21-/m1/s1	C23H33Cl2N3O4				lincs	LSM-31669;	;formula	C23H33Cl2N3O4
chebi:131222				2-[(1S,3S,4aS,9aR)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		ZSBYESKXZOGBOW-YZZRYBLGSA-N	C21H31N3O6	InChI=1S/C21H31N3O6/c1-24(2)11-20(27)23-13-4-5-17-15(8-13)16-9-14(10-19(26)22-6-7-28-3)29-18(12-25)21(16)30-17/h4-5,8,14,16,18,21,25H,6-7,9-12H2,1-3H3,(H,22,26)(H,23,27)/t14-,16-,18-,21+/m0/s1	421.488	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCCOC		chebi:22475		lincs	LSM-13611;	;formula	C21H31N3O6
chebi:32364		chebi:11781	chebi:12122		3-dehydroquinate		189.14276	O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C([O-])=O	3-dehydroquinate	WVMWZWGZRAXUBK-SYTVJDICSA-M	InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/p-1/t3-,5+,7-/m1/s1	rel-(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylate	3-Dehydroquinate	5-Dehydroquinate	C7H9O6		chebi:36059		kegg	C00944;	;metacyc	DEHYDROQUINATE;	;formula	C7H9O6
chebi:125403				LSM-36888		325.358	C16H23NO6	QVCMHGGNRFRMAD-UHFFFAOYSA-N	InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3	CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O				lincs	LSM-36888;	;formula	C16H23NO6
chebi:52358				tris(2,2'-bipyridine)ruthenium(II) dichloride		SJFYGUKHUNLZTK-UHFFFAOYSA-L	640.53000	[Cl-].[Cl-].C1=CC=[N]2C(=C1)C1=CC=CC=[N]1[Ru++]2123[N]4=CC=CC=C4C4=CC=CC=[N]14.C1=CC=[N]2C(=C1)C1=CC=CC=[N]31	InChI=1S/3C10H8N2.2ClH.Ru/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;/h3*1-8H;2*1H;/q;;;;;+2/p-2	tris(2,2'-bipyridine-kappa(2)N(1),N(1'))ruthenium(II) dichloride	Tris(2,2'-bipyridine)ruthenium(II) dichloride	C30H24Cl2N6Ru				cas	14323-06-9;	;formula	C30H24Cl2N6Ru
chebi:95759				2-cyclopropyl-N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)CC4CC4)[C@H](C)CO	GCPZFZZKEDFKSA-FHAGJXEFSA-N	C27H36N2O5S	InChI=1S/C27H36N2O5S/c1-18-5-9-22(10-6-18)23-11-12-26-24(14-23)34-25(16-28(4)27(31)13-21-7-8-21)19(2)15-29(20(3)17-30)35(26,32)33/h5-6,9-12,14,19-21,25,30H,7-8,13,15-17H2,1-4H3/t19-,20-,25+/m1/s1	500.652				lincs	LSM-7138;	;formula	C27H36N2O5S
chebi:74020				diosgenin 3-O-beta-D-glucoside		576.76120	disogluside	(25R)-3beta-(beta-D-Glucopyranosyloxy)spirost-5-ene	WXMARHKAXWRNDM-GAMIEDRGSA-N	InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1	(3beta,25R)-spirost-5-en-3-yl beta-D-glucopyranoside	collettiside I	C33H52O8	3-O-beta-D-Glc-diosgenin	3-O-(Glcbeta)-(25R)-spirost-5en-3beta-ol	disoglusidum	(25R)-spirost-5-en-3beta-yl beta-D-glucopyranoside	Diosgenin glucoside	diosgenin 3-beta-D-glucoside	disoglusido	(25R)-spirost-5-en-3beta-ol 3-O-beta-D-glucopyranoside	[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O		chebi:37424		hmdb	HMDB29310;	;formula	C33H52O8;	;lipid_maps_instance	LMST01080092;	;cas	14144-06-0;	;reaxys	70308;	;pmid	20622501	16079518
chebi:96349				1-[2-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]ethynyl]-1-cyclopentanol		InChI=1S/C22H32N2O5S/c1-16-14-24(17(2)15-25)30(27,28)21-7-6-18(8-11-22(26)9-4-5-10-22)12-19(21)29-20(16)13-23-3/h6-7,12,16-17,20,23,25-26H,4-5,9-10,13-15H2,1-3H3/t16-,17+,20-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@@H]1CNC)[C@@H](C)CO	C22H32N2O5S	LZCYHHOYYPSMEH-FUHIMQAGSA-N	436.567		chebi:35618		lincs	LSM-7728;	;formula	C22H32N2O5S
chebi:10136				gingerol		6-Gingerol	CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1	[6]-Gingerol	(+)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-decanone	InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1	C17H26O4	(S)-(+)-[6]Gingerol	(S)-(6)-Gingerol	294.38590	NLDDIKRKFXEWBK-AWEZNQCLSA-N	(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one		chebi:55380	chebi:25235		wikipedia	Gingerol;	;lincs	LSM-2569;	;kegg	C10462;	;hmdb	HMDB05783;	;formula	C17H26O4;	;cas	23513-14-6;	;metacyc	CPD-13494;	;pmid	23437345	23369342	22719783	23519881;	;knapsack	C00002748;	;reaxys	5287467
chebi:75209				2-linoleoyl-2'-monolysocardiolipin(2-)		C29H48O16P2R2	1'-[1-acyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phospho],3'-[1-acyl,2-hydroxy-sn-glycero-3-phospho]-glycerol	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O		chebi:64743		formula	C29H48O16P2R2
chebi:31737				Iturin A		887.874	Iturin A	C37H51N12O14R	NC(=O)CC[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CC([*])NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O				cas	52229-90-0;	;kegg	C12266;	;formula	C37H51N12O14R
chebi:59979		chebi:9694		3',5'-di-O-methyltricetin		InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3	5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one	330.28890	COc1cc(cc(OC)c1O)-c1cc(=O)c2c(O)cc(O)cc2o1	HRGUSFBJBOKSML-UHFFFAOYSA-N	C17H14O7	5,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-1-benzopyran-4-one	3',5'-O-Dimethyltricetin	tricin	Tricin		chebi:23798		wikipedia	Tricin;	;beilstein	322590;	;kegg	C10193;	;formula	C17H14O7;	;cas	520-32-1;	;reaxys	322590;	;knapsack	C00013329
chebi:76039				D-rhamnofuranose		C[C@@H](O)[C@H]1OC(O)[C@@H](O)[C@H]1O	InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6?/m1/s1	AFNUZVCFKQUDBJ-GASJEMHNSA-N	164.15650	6-deoxy-D-mannofuranose	C6H12O5		chebi:63150		formula	C6H12O5
chebi:96268				3-(2-fluorophenyl)-1-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		ZRJLNIRQYSTGIF-RLSLOFABSA-N	InChI=1S/C27H34FN3O5S/c1-5-6-7-10-21-13-14-26-24(15-21)36-25(19(2)16-31(20(3)18-32)37(26,34)35)17-30(4)27(33)29-23-12-9-8-11-22(23)28/h8-9,11-15,19-20,25,32H,5-6,16-18H2,1-4H3,(H,29,33)/t19-,20-,25-/m0/s1	C27H34FN3O5S	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)NC3=CC=CC=C3F)C)[C@@H](C)CO	531.641				lincs	LSM-7647;	;formula	C27H34FN3O5S
chebi:126062				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide		OSTXBBBXOSEBLK-TWMKSMIVSA-N	377.436	InChI=1S/C19H27N3O5/c1-2-21-18(24)8-15-5-6-16-17(27-15)12-26-11-14(23)10-22(16)19(25)13-4-3-7-20-9-13/h3-4,7,9,14-17,23H,2,5-6,8,10-12H2,1H3,(H,21,24)/t14-,15+,16-,17+/m1/s1	C19H27N3O5	CCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CN=CC=C3)O		chebi:26420	chebi:33859		lincs	LSM-37629;	;formula	C19H27N3O5
chebi:95092				5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-2-pyrimidinamine		CN1CCN(CC1)C2CCN(CC2)C3=CC(=C(C=C3)NC4=NC=C(C(=N4)C5=CNC6=CC=CC=C65)Cl)OC	InChI=1S/C29H34ClN7O/c1-35-13-15-37(16-14-35)20-9-11-36(12-10-20)21-7-8-26(27(17-21)38-2)33-29-32-19-24(30)28(34-29)23-18-31-25-6-4-3-5-22(23)25/h3-8,17-20,31H,9-16H2,1-2H3,(H,32,33,34)	HRYNCLKDKCPYBF-UHFFFAOYSA-N	532.081	C29H34ClN7O				lincs	LSM-6345;	;formula	C29H34ClN7O
chebi:64199				carmoxirole hydrochloride		Cl.OC(=O)c1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1	3-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)butyl]-1H-indole-5-carboxylic acid hydrochloride	InChI=1S/C24H26N2O2.ClH/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18;/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28);1H	410.93600	LRJUHOBITQUXIO-UHFFFAOYSA-N	C24H27ClN2O2	1-[4-(5-carboxy-1H-indol-3-yl)butyl]-4-phenyl-1,2,3,6-tetrahydropyridinium chloride				reaxys	5689787;	;formula	C24H27ClN2O2
chebi:29388				trisulfur		InChI=1S/S3/c1-3-2	NVSDADJBGGUCLP-UHFFFAOYSA-N	96.19800	trisulfur	S3	S=S=S		chebi:33413		cas	12597-03-4;	;formula	S3
chebi:8107		chebi:100921		phenytoin		phenytoine	DILANTIN	CXOFVDLJLONNDW-UHFFFAOYSA-N	5,5-diphenylimidazolidine-2,4-dione	5,5-diphenyltetrahydro-1H-2,4-imidazoledione	5,5-Diphenyl-imidazolidine-2,4-dione	fenitoina	PHENTYTOIN	phenytoin	252.26800	O=C1NC(=O)C(N1)(c1ccccc1)c1ccccc1	InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)	C15H12N2O2	phenytoinum				wikipedia	Phenytoin;	;cas	57-41-0;	;lincs	LSM-5663;	;kegg	D00512	C07443;	;hmdb	HMDB14397;	;formula	C15H12N2O2	252.26800;	;drugbank	DB00252;	;beilstein	384532;	;patent	WO2012174723;	;pmid	16303054	7602118	15246836	15744730	9186244	12952753	7105825	10698828;	;reaxys	384532
chebi:104167				4-bromo-N-[3-(dimethylamino)propyl]-N-[4-(4-methoxyphenyl)-2-thiazolyl]benzamide		CN(C)CCCN(C1=NC(=CS1)C2=CC=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Br	InChI=1S/C22H24BrN3O2S/c1-25(2)13-4-14-26(21(27)17-5-9-18(23)10-6-17)22-24-20(15-29-22)16-7-11-19(28-3)12-8-16/h5-12,15H,4,13-14H2,1-3H3	C22H24BrN3O2S	474.415	ITOFQOOZDWVBAP-UHFFFAOYSA-N				lincs	LSM-15531;	;formula	C22H24BrN3O2S
chebi:66049				21beta-hydroxyolean-12-en-3-one		21beta-hydroxy-beta-amyrenone	(21beta)-21-hydroxyolean-12-en-3-one	C30H48O2	[H][C@@]12CC(C)(C)[C@@H](O)C[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C	CYAGVDMNRPMVDV-ZMIVVTAWSA-N	InChI=1S/C30H48O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)18-24(25)32/h9,20-22,24,32H,10-18H2,1-8H3/t20-,21-,22+,24-,27-,28-,29+,30+/m0/s1	440.70090		chebi:3992	chebi:35681		pmid	17385912;	;formula	C30H48O2;	;reaxys	11223003
chebi:92076				4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol		C26H29NO2	InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3	TXUZVZSFRXZGTL-UHFFFAOYSA-N	CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3	387.515				lincs	LSM-2071;	;formula	C26H29NO2
chebi:86905				methyl sinapate		238.08412354799998	JHLPYWLKSLVYOI-SNAWJCMRSA-N	InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+	C12H14O5	O(C1=CC(=CC(OC)=C1O)/C=C/C(OC)=O)C	(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrylic acid methyl ester	methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate	(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid methyl ester	methyl (E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate		chebi:24689		formula	C12H14O5
chebi:90224				2-methylhexanoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}	2-Methylcaproyl-CoA	alpha-Methylcaproyl-Coenzyme A	2-Methylcaproyl-Coenzyme A	InChI=1S/C28H48N7O17P3S/c1-5-6-7-16(2)27(40)56-11-10-30-18(36)8-9-31-25(39)22(38)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,5-13H2,1-4H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t16?,17-,20-,21-,22+,26-/m1/s1	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCC)C)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	879.706	2-methylhexanoyl-coenzyme A	alpha-Methylcaproyl-CoA	QZBBWKARTWOCMU-CRVKRRNDSA-N	C28H48N7O17P3S		chebi:61907	chebi:25271		hmdb	HMDB11660;	;formula	C28H48N7O17P3S
chebi:95675				LSM-7054		InChI=1S/C26H33N3O5/c1-5-7-19-11-22-24(27-12-19)34-23(17(2)13-29(25(22)31)18(3)16-30)15-28(4)14-20-8-6-9-21(10-20)26(32)33/h5-12,17-18,23,30H,13-16H2,1-4H3,(H,32,33)/t17-,18-,23+/m1/s1	FNIHZEFWPVWWQI-PNCHPQGNSA-N	467.558	C26H33N3O5	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@H]([C@@H](O2)CN(C)CC3=CC=CC(=C3)C(=O)O)C)[C@H](C)CO		chebi:22723		lincs	LSM-7054;	;formula	C26H33N3O5
chebi:49217				trans-alpha-himachalene		rel-(4aR,9aR)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene	rel-(4aR,9aR)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene	C15H24		chebi:49214		beilstein	6792093;	;formula	C15H24
chebi:94316				6-methoxy-N-[(1-prop-2-enyl-2-pyrrolidinyl)methyl]-2H-benzotriazole-5-carboxamide		315.371	KSEYRUGYKHXGFW-UHFFFAOYSA-N	InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20)	C16H21N5O2	COC1=CC2=NNN=C2C=C1C(=O)NCC3CCCN3CC=C				lincs	LSM-4953;	;formula	C16H21N5O2
chebi:63735				(2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid		128.12590	(2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid	C\\C=C/C=C(\\O)C(O)=O	VPGPQVKJUYKKNN-LDIADDGTSA-N	C6H8O3	(Z,Z)-2-hydroxyhexa-2,4-dienoic acid	InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/b3-2-,5-4-		chebi:79020	chebi:33823		pmid	16151114;	;formula	C6H8O3;	;reaxys	8198424
chebi:108184				2-[2-(4-chlorophenoxy)ethylthio]pyrimidine		C1=CN=C(N=C1)SCCOC2=CC=C(C=C2)Cl	C12H11ClN2OS	266.748	JCTOSNXWCPXGLF-UHFFFAOYSA-N	InChI=1S/C12H11ClN2OS/c13-10-2-4-11(5-3-10)16-8-9-17-12-14-6-1-7-15-12/h1-7H,8-9H2		chebi:35618		lincs	LSM-19561;	;formula	C12H11ClN2OS
chebi:87700				(24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-)		[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)/C(/C)=C/CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	SEBZZAWTQNNGPK-RDYMGNODSA-J	InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/b27-9+/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1	(24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-coenzyme A(4-)	(24E)-3alpha,7alpha-dihydroxy-5beta-cholest-24-en-26-oyl-CoA	C48H74N7O19P3S	1178.126		chebi:131622		formula	C48H74N7O19P3S
chebi:109317				N-butyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-furancarboxamide		OFVLNBHHTWJVHV-UHFFFAOYSA-N	417.481	C20H23N3O5S	InChI=1S/C20H23N3O5S/c1-5-6-9-23(19(24)14-8-7-10-28-14)20-22-21-18(29-20)13-11-15(25-2)17(27-4)16(12-13)26-3/h7-8,10-12H,5-6,9H2,1-4H3	CCCCN(C1=NN=C(S1)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC=CO3		chebi:51683		lincs	LSM-20715;	;formula	C20H23N3O5S
chebi:89218				DG(18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)		Diacylglycerol	DAG(18:1/20:5)	Diglyceride	DG(38:6)	Diacylglycerol(18:1/20:5)	JLJZWBKQVKCOJP-GZAZVFSZSA-N	DAG(18:1w9/20:5w3)	Diacylglycerol(18:1w9/20:5w3)	1-Oleoyl-2-eicosapentaenoyl-sn-glycerol	DG(18:1/20:5)	DAG(38:6)	DAG(18:1n9/20:5n3)	O(C[C@](CO)(OC(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])C(CCCCCCC/C=C\\CCCCCCCC)=O	Diacylglycerol(38:6)	DG(18:1w9/20:5w3)	640.977	Diacylglycerol(18:1n9/20:5n3)	(2S)-1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate	InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-22,24,28,30,39,42H,3-4,6,8-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3/b7-5-,13-11-,19-17-,21-18-,24-22-,30-28-/t39-/m0/s1	DG(18:1n9/20:5n3)	C41H68O5		chebi:18035		hmdb	HMDB07230;	;pmid	20671299;	;formula	C41H68O5
chebi:45192		chebi:85884		1,2-dilauroyl-sn-glycero-3-phosphate		1,2-Didodecanoyl phosphatidyl 1'-sn-glycerol	Dilauroyl phosphatidic acid	536.67870	(2R)-2,3-bis(dodecanoyloxy)propyl hydrogen phosphate	(2R)-3-(phosphonooxy)propane-1,2-diyl didodecanoate	C27H53O8P	InChI=1S/C27H53O8P/c1-3-5-7-9-11-13-15-17-19-21-26(28)33-23-25(24-34-36(30,31)32)35-27(29)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,30,31,32)/t25-/m1/s1	PA(12:0/12:0)	OKLASJZQBDJAPH-RUZDIDTESA-N	CCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCC		chebi:64877	chebi:87659		pdbechem	PX2;	;reaxys	7084359;	;formula	C27H53O8P;	;lipid_maps_instance	LMGP10010030
chebi:24848				inositol		inositols	180.15588	OC1C(O)C(O)C(O)C(O)C1O	inositol	C6H12O6	CDAISMWEOUEBRE-UHFFFAOYSA-N	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H	1,2,3,4,5,6-cyclohexanehexol				formula	C6H12O6
chebi:128702				(2S,3R)-1-acetyl-2-(hydroxymethyl)-N-(3-methoxyphenyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		395.452	InChI=1S/C22H25N3O4/c1-15(27)25-19(12-26)20(16-7-4-3-5-8-16)22(25)13-24(14-22)21(28)23-17-9-6-10-18(11-17)29-2/h3-11,19-20,26H,12-14H2,1-2H3,(H,23,28)/t19-,20-/m1/s1	C22H25N3O4	CC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)NC3=CC(=CC=C3)OC)C4=CC=CC=C4)CO	BMFQPRSVJKABNP-WOJBJXKFSA-N				lincs	LSM-40256;	;formula	C22H25N3O4
chebi:6009				isofenphos		isopropylsalicylate, O-ester with O-ethyl isopropylphosphoramidothioate	345.39516	1-methylethyl-2-((ethoxy((1-methylethyl)amino)phosphinothioyl)oxy) benzoate	isopropyl 2-{[ethoxy(isopropylamino)phosphorothioyl]oxy}benzoate	Oftanol	propan-2-yl 2-({ethoxy[(propan-2-yl)amino]phosphorothioyl}oxy)benzoate	2-[[ethoxy[(1-methylethyl)amino]phosphinothioyl]oxy]benzoic acid 1-methylethyl ester	isophenphos	CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C	HOQADATXFBOEGG-UHFFFAOYSA-N	C15H24NO4PS	1-methylethyl 2-({ethoxy[(1-methylethyl)amino]phosphorothioyl}oxy)benzoate	Isofenphos	InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)	O-ethyl O-(2-isopropoxycarbonyl)phenyl isopropylphosphoramidothioate				cas	25311-71-1;	;beilstein	2949615;	;kegg	C11002;	;formula	C15H24NO4PS
chebi:46875				dinicotinic acid		Dinicotinic acid	pyridine-3,5-dicarboxylic acid	3,5-pyridinedicarboxylic acid	5-carboxynicotinic acid	InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)	OC(=O)c1cncc(c1)C(O)=O	MPFLRYZEEAQMLQ-UHFFFAOYSA-N	C7H5NO4	167.11894		chebi:36112		cas	499-81-0;	;beilstein	131640;	;gmelin	279307;	;formula	C7H5NO4
chebi:101817				3-chloro-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C23H30ClN3O5S	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C	PSXVKIUCJIMJLV-MCFFVMPBSA-N	496.021	InChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-21-11-18(26-33(29,30)19-7-5-6-17(24)10-19)8-9-20(21)23(28)27(3)13-22(15)31-4/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16-,22+/m1/s1		chebi:24995		lincs	LSM-13179;	;formula	C23H30ClN3O5S
chebi:57504				L-dopa zwitterion		InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1	197.18790	L-dopa	(2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate	WTDRDQBEARUVNC-LURJTMIESA-N	(2S)-2-ammonio-3-(3,4-dihydroxyphenyl)propanoate	[NH3+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O	C9H11NO4				gmelin	487331;	;formula	C9H11NO4
chebi:128307				(2S,3S)-1-[(3-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		CCCNC(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC(=CC=C3)Cl)CO)C4=CC=CC=C4	413.941	C23H28ClN3O2	WLTMADYYAYENMT-RTWAWAEBSA-N	InChI=1S/C23H28ClN3O2/c1-2-11-25-22(29)26-15-23(16-26)21(18-8-4-3-5-9-18)20(14-28)27(23)13-17-7-6-10-19(24)12-17/h3-10,12,20-21,28H,2,11,13-16H2,1H3,(H,25,29)/t20-,21+/m1/s1				lincs	LSM-39862;	;formula	C23H28ClN3O2
chebi:72391				lysophosphatidylethanolamine zwitterion 20:1		[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	LPE 20:1	C25H49NO7P	LPE(20:1)	lysophosphatidylethanolamine (20:1)	506.6354		chebi:67274		formula	C25H49NO7P
chebi:104740				4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		CWMFJYTZROJEEY-MVPDCNEZSA-N	622.720	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	C32H45F3N4O5	InChI=1S/C32H45F3N4O5/c1-22-18-39(23(2)21-40)31(42)27-17-26(37-30(41)10-13-32(33,34)35)8-9-28(27)44-24(3)7-5-6-16-43-29(22)20-38(4)19-25-11-14-36-15-12-25/h8-9,11-12,14-15,17,22-24,29,40H,5-7,10,13,16,18-21H2,1-4H3,(H,37,41)/t22-,23+,24-,29-/m0/s1		chebi:24995		lincs	LSM-16103;	;formula	C32H45F3N4O5
chebi:123090				N-[(1S,3S,4aS,9aR)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C29H27FN2O7/c30-18-3-1-2-16(8-18)13-31-27(34)12-20-11-22-21-10-19(5-7-23(21)39-28(22)26(14-33)38-20)32-29(35)17-4-6-24-25(9-17)37-15-36-24/h1-10,20,22,26,28,33H,11-15H2,(H,31,34)(H,32,35)/t20-,22-,26-,28+/m0/s1	HIMABYNGDRMZAM-UCAWGOPWSA-N	C29H27FN2O7	534.533	C1[C@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CC(=CC=C6)F				lincs	LSM-34533;	;formula	C29H27FN2O7
chebi:86184				1-[(5Z,8Z,11Z,14Z)-eicosatetraenoyl]-2-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phosphocholine		Phosphatidylcholine(20:4w6/18:2w6)	1-Arachidonoyl-2-linoleoyl-sn-glycero-3-phosphocholine	PC(20:4w6/18:2w6)	806.10310	PC(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z))	PLZBTDKJYHXIEW-DZUXOTHRSA-N	InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-26,30,32,44H,6-13,18-19,23,27-29,31,33-43H2,1-5H3/b16-14-,17-15-,22-20-,24-21-,26-25-,32-30-/t44-/m1/s1	GPCho(20:4n6/18:2n6)	(2R)-3-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy}-2-{[(9Z,12)-octadeca-9,12-dienoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	Phosphatidylcholine(20:4n6/18:2n6)	PC(20:4n6/18:2n6)	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C	GPCho(20:4w6/18:2w6)	C46H80NO8P		chebi:64519		hmdb	HMDB08434;	;formula	C46H80NO8P;	;lipid_maps_instance	LMGP01011909
chebi:123122				N-[(1S,3R,4aS,9aR)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5CC5	C23H30N2O5	RVCZJXOSFIZTQF-DCZASFAJSA-N	InChI=1S/C23H30N2O5/c26-12-20-22-18(9-16(29-20)10-21(27)24-11-13-4-5-13)17-8-15(6-7-19(17)30-22)25-23(28)14-2-1-3-14/h6-8,13-14,16,18,20,22,26H,1-5,9-12H2,(H,24,27)(H,25,28)/t16-,18+,20+,22-/m1/s1	414.496				lincs	LSM-34564;	;formula	C23H30N2O5
chebi:58798				N-(6-aminohexanoyl)-6-aminohexanoic acid zwitterion		6-(6-azaniumylhexanamido)hexanoate	6-[(6-azaniumylhexanoyl)amino]hexanoate	N-(6-azaniumylhexanamido)hexanoate	[NH3+]CCCCCC(=O)NCCCCCC([O-])=O	InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)	C12H24N2O3	N-(6-aminohexanoyl)-6-aminohexanoate	IWENLYKHSZCPRD-UHFFFAOYSA-N	6-[(6-ammoniohexanoyl)amino]hexanoate	244.33060				formula	C12H24N2O3
chebi:96966				(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C24H37N5O3/c1-18-7-5-8-21(11-18)14-27(4)15-23-19(2)13-28(20(3)16-30)24(31)9-6-10-29-22(17-32-23)12-25-26-29/h5,7-8,11-12,19-20,23,30H,6,9-10,13-17H2,1-4H3/t19-,20+,23-/m1/s1	C24H37N5O3	443.583	JFBDPIUUNLHCPK-ZRCGQRJVSA-N	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC(=C3)C)[C@@H](C)CO		chebi:24995		lincs	LSM-8345;	;formula	C24H37N5O3
chebi:107272				2-cyclopentylacetic acid [2-[(3-chloro-9,10-dioxo-2-anthracenyl)amino]-2-oxoethyl] ester		VPJKPQFPNJWADZ-UHFFFAOYSA-N	C1CCC(C1)CC(=O)OCC(=O)NC2=C(C=C3C(=C2)C(=O)C4=CC=CC=C4C3=O)Cl	InChI=1S/C23H20ClNO5/c24-18-10-16-17(23(29)15-8-4-3-7-14(15)22(16)28)11-19(18)25-20(26)12-30-21(27)9-13-5-1-2-6-13/h3-4,7-8,10-11,13H,1-2,5-6,9,12H2,(H,25,26)	C23H20ClNO5	425.862		chebi:22580		lincs	LSM-18626;	;formula	C23H20ClNO5
chebi:35436		chebi:21009	chebi:4173		D-glucoside		D-glucosides	D-Glucoside	C6H11O6R				kegg	C01798;	;formula	C6H11O6R
chebi:35797				21H-bilin		InChI=1S/C19H14N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-13,20H	C1=CC(=CC2=NC(C=C2)=CC2=NC(C=C2)=Cc2ccc[nH]2)N=C1	CMSRNSXLYBWBIT-UHFFFAOYSA-N	298.34142	21H-biline	C19H14N4	21H-Bilin		chebi:35799		formula	C19H14N4
chebi:9631				Tomentosin		InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13+,14+/m0/s1	C15H20O3	C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2CC=C1CCC(C)=O	AVFIYMSJDDGDBQ-CUOATXAZSA-N	248.318	Tomentosin		chebi:37667		cas	33649-15-9;	;kegg	C09562;	;knapsack	C00003376;	;formula	C15H20O3
chebi:80645				2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine		EDDP	InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+	C20H23N	277.40330	AJRJPORIQGYFMT-RMOCHZDMSA-N	C\\C=C1\\N(C)C(C)CC1(c1ccccc1)c1ccccc1				cas	30223-73-5;	;kegg	C16659;	;formula	C20H23N
chebi:70779				1-deoxy-11beta-hydroxypentalenate		(1S,2R,3aR,5aS,8aR)-2-hydroxy-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylate	[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)[C@H](O)C[C@@]1([H])C(=C2)C([O-])=O	249.32540	InChI=1S/C15H22O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11-12,16H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,12-,15-/m1/s1	1-deoxy-11beta-hydroxypentalenate	C15H21O3	IZHNAGBQRXWHMT-QLLAZOAUSA-M		chebi:36059		metacyc	CPD-13620;	;formula	C15H21O3;	;pmid	16704250
chebi:91879				1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)-2-butanol		277.402	CC1=C2CCCC2=C(C=C1)OCC(C(C)NC(C)C)O	InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3	C17H27NO2	VFIDUCMKNJIJTO-UHFFFAOYSA-N				lincs	LSM-1812;	;formula	C17H27NO2
chebi:75516				7-O-(6-sinapoylglucosyl)isoorientin		SPZZJPXQZUPDMN-JXXWXCJOSA-N	COc1cc(\\C=C\\C(=O)OC[C@H]2OC(Oc3cc4oc(cc(=O)c4c(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	InChI=1S/C38H40O20/c1-52-22-7-14(8-23(53-2)29(22)44)3-6-26(43)54-13-25-31(46)34(49)36(51)38(58-25)57-21-11-20-27(18(42)10-19(55-20)15-4-5-16(40)17(41)9-15)32(47)28(21)37-35(50)33(48)30(45)24(12-39)56-37/h3-11,24-25,30-31,33-41,44-51H,12-13H2,1-2H3/b6-3+/t24-,25-,30-,31-,33+,34+,35-,36-,37+,38?/m1/s1	C38H40O20	816.71220		chebi:36087		formula	C38H40O20
chebi:62790				3-nonaprenyl-4-hydroxy-5-methoxybenzoic acid		781.19990	FDPPBYXDOXRDHA-JSGWLJPKSA-N	all-trans-4-hydroxy-3-methoxy-5-nonaprenylbenzoic acid	InChI=1S/C53H80O4/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53(55)56)39-51(57-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3,(H,55,56)/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+	3-(3,7,11,15,19,23-nonamethyltetracosa-2,6,10,14,18,22-hexaenyl) -4-hydroxy-5-methoxy-benzoic acid	COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O)C(O)=O	all-trans-3-nonaprenyl-4-hydroxy-5-methoxybenzoic acid	4-hydroxy-3-methoxy-5-nonaprenylbenzoic acid	4-hydroxy-3-methoxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzoic acid	C53H80O4		chebi:25389	chebi:25238		metacyc	CPD-9898;	;formula	C53H80O4
chebi:105787				8-[[4-(4-fluorophenyl)-1-piperazinyl]methyl]-1,3-dimethyl-7-[2-(4-morpholinyl)ethyl]purine-2,6-dione		485.555	MGFKKCXGOOGLBK-UHFFFAOYSA-N	CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCN(CC3)C4=CC=C(C=C4)F)CCN5CCOCC5	InChI=1S/C24H32FN7O3/c1-27-22-21(23(33)28(2)24(27)34)32(12-9-29-13-15-35-16-14-29)20(26-22)17-30-7-10-31(11-8-30)19-5-3-18(25)4-6-19/h3-6H,7-17H2,1-2H3	C24H32FN7O3				lincs	LSM-17149;	;formula	C24H32FN7O3
chebi:60180				alpha-D-galactosyl-(1->3)-alpha-D-galactose		C12H22O11	alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranose	OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11+,12-/m1/s1	342.29650	alpha-D-Galp-(1->3)-alpha-D-Galp	QIGJYVCQYDKYDW-TXYCDVDISA-N	3-O-alpha-D-galactopyranosyl-alpha-D-galactopyranose		chebi:53651		beilstein	1435324;	;formula	C12H22O11
chebi:68317				1-O-acetylbulbisine Trifluoroacetic acid		PHKPVEVVOAOZGO-QCAFIXIBSA-N	OC(=O)C(F)(F)F.[H][C@@]12CC[C@H](O)[C@H](OC(C)=O)[C@]11CCN2Cc2c(OC)c3OCOc3cc12	C21H24F3NO8	475.41240	InChI=1S/C19H23NO6.C2HF3O2/c1-10(21)26-18-13(22)3-4-15-19(18)5-6-20(15)8-11-12(19)7-14-17(16(11)23-2)25-9-24-14;3-2(4,5)1(6)7/h7,13,15,18,22H,3-6,8-9H2,1-2H3;(H,6,7)/t13-,15+,18-,19-;/m0./s1				pmid	21314165;	;formula	C21H24F3NO8
chebi:110889				1-cyclohexyl-3-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C30H50N4O5	546.743	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C	VUABGABXFJSUSX-TZTMDHJLSA-N	InChI=1S/C30H50N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h14-15,17,21-24,28,35H,6-13,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22-,23-,28-/m1/s1		chebi:24995		lincs	LSM-22333;	;formula	C30H50N4O5
chebi:49180				cis-3,4-didehydroadipoyl-CoA semialdehyde		3,4-dehydroadipyl-CoA semialdehyde	HTYJHFRYROLBDM-YINSCCIPSA-N	C27H42N7O18P3S	877.64604	[H]C(=O)C\\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(3Z)-6-oxohex-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}	InChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/b4-3-/t16-,20-,21-,22+,26-/m1/s1		chebi:27773		formula	C27H42N7O18P3S
chebi:121085				2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]thio]acetic acid ethyl ester		XJUATJBQCZPMSW-UHFFFAOYSA-N	C12H10Cl2N2O3S	333.192	CCOC(=O)CSC1=NN=C(O1)C2=C(C=C(C=C2)Cl)Cl	InChI=1S/C12H10Cl2N2O3S/c1-2-18-10(17)6-20-12-16-15-11(19-12)8-4-3-7(13)5-9(8)14/h3-5H,2,6H2,1H3		chebi:23697		lincs	LSM-32528;	;formula	C12H10Cl2N2O3S
chebi:96610				(2R)-2-[(4S,5R)-8-(2-fluorophenyl)-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C27H32FN3O4S	513.626	JEPVQKOMBMDDOB-UNVFRBQDSA-N	InChI=1S/C27H32FN3O4S/c1-19-15-31(20(2)18-32)36(33,34)27-11-10-22(23-8-4-5-9-24(23)28)13-25(27)35-26(19)17-30(3)16-21-7-6-12-29-14-21/h4-14,19-20,26,32H,15-18H2,1-3H3/t19-,20+,26-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@H]1CN(C)CC4=CN=CC=C4)[C@H](C)CO				lincs	LSM-7989;	;formula	C27H32FN3O4S
chebi:8707				quetiapine		383.50700	Quetiapine	quetiapina	2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethoxy]ethanol	quetiapinum	InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2	URKOMYMAXPYINW-UHFFFAOYSA-N	OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12	quetiapine	2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol	C21H25N3O2S				wikipedia	Quetiapine;	;lincs	LSM-3543;	;kegg	C07397	D08456;	;formula	C21H25N3O2S;	;drugbank	DB01224;	;cas	111974-69-7;	;patent	US4879288	EP240228
chebi:7549				N(gamma)-nitro-L-arginine methyl ester		[C@@H](CCCNC(N[N+](=O)[O-])=N)(N)C(OC)=O	N(G)-Nitroarginine methyl ester	C7H15N5O4	KCWZGJVSDFYRIX-YFKPBYRVSA-N	Arg(NO2)-OMe	NG-Nitroarginine methyl ester	L-NAME	233.225	Ngamma-Nitro-L-arginine methyl ester	N(5)-(Imino(nitroamino)methyl)-L-ornithine methyl ester	N(G)-Nitro-L-arginine methyl ester	methyl N(gamma)-nitro-L-argininate	InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m0/s1	N-Nitroarginine methyl ester	methyl N(5)-(N-nitrocarbamimidoyl)-L-ornithinate		chebi:25248	chebi:46874		cas	50903-99-6;	;kegg	C04337;	;reaxys	1714622;	;formula	C7H15N5O4;	;pmid	26747502	26888719	26852741	26698393	26593708	26774228	26753696	26519026	26619941	26836124	26551598	20304164	26510967	26606650
chebi:91371				N-[6,6-dimethyl-5-[(1-methyl-4-piperidinyl)-oxomethyl]-1,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-3-methylbutanamide		C19H31N5O2	InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)	CC(C)CC(=O)NC1=NNC2=C1CN(C2(C)C)C(=O)C3CCN(CC3)C	361.482	HUXYBQXJVXOMKX-UHFFFAOYSA-N		chebi:48592		lincs	LSM-1073;	;formula	C19H31N5O2
chebi:83210				(S)-mandestrobin		PDPWCKVFIFAQIQ-SFHVURJKSA-N	InChI=1S/C19H23NO3/c1-13-9-10-14(2)17(11-13)23-12-15-7-5-6-8-16(15)18(22-4)19(21)20-3/h5-11,18H,12H2,1-4H3,(H,20,21)/t18-/m0/s1	313.39080	C19H23NO3	CNC(=O)[C@@H](OC)c1ccccc1COc1cc(C)ccc1C	(2S)-2-{2-[(2,5-dimethylphenoxy)methyl]phenyl}-2-methoxy-N-methylacetamide		chebi:83208		formula	C19H23NO3
chebi:108893				N-[(2S,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO	620.083	C27H33ClF3N3O6S	BTSOZOCIIHDJJX-HOOSLVGPSA-N	InChI=1S/C27H33ClF3N3O6S/c1-17-14-34(18(2)16-35)26(37)13-19-12-21(32-25(36)10-11-27(29,30)31)6-9-23(19)40-24(17)15-33(3)41(38,39)22-7-4-20(28)5-8-22/h4-9,12,17-18,24,35H,10-11,13-16H2,1-3H3,(H,32,36)/t17-,18+,24+/m0/s1		chebi:35358		lincs	LSM-20292;	;formula	C27H33ClF3N3O6S
chebi:4302				DTP		C12H10Cl2N2O2	Cc1nn(C)c(O)c1C(=O)c1ccc(Cl)cc1Cl	DTP	XMSHRLOQLUNKSN-UHFFFAOYSA-N	285.126	4-(2,4-Dichlorobenzoyl)-1,3-dimethyl-5-hydroxypyrazole	(2,4-Dichlorophenyl)(5-hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)methanone	InChI=1S/C12H10Cl2N2O2/c1-6-10(12(18)16(2)15-6)11(17)8-4-3-7(13)5-9(8)14/h3-5,18H,1-2H3		chebi:22187		cas	58010-98-3;	;kegg	C11122;	;formula	C12H10Cl2N2O2
chebi:17905		chebi:19673	chebi:1185	chebi:11608	chebi:13366	chebi:41549	chebi:14011		coenzyme M		reduced CoM	2-sulfanylethanesulfonic acid	142.19924	reduced coenzyme M	2-mercaptoethanesulphonic acid	OS(=O)(=O)CCS	Coenzym M	2-mercaptoethanesulfonic acid	1-THIOETHANESULFONIC ACID	beta-mercaptoethanesulfonic acid	HS-CoM	2-Mercaptoethanesulfonate	CoM	2-mercaptoethylsulfonate	Mesna	ZNEWHQLOPFWXOF-UHFFFAOYSA-N	2-sulfanylethylsulfonate	InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)	coenzima M	C2H6O3S2	Coenzyme M		chebi:33551	chebi:29256		lincs	LSM-6047;	;kegg	C03576;	;formula	C2H6O3S2;	;cas	3375-50-6;	;metacyc	CoM;	;knapsack	C00000761;	;pmid	24151448;	;beilstein	1098878;	;pdbechem	COM;	;hmdb	HMDB03745;	;come	MOL000060;	;gmelin	240303;	;reaxys	1098878
chebi:10088				Yangambin		Yangambin	InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22+/m0/s1	HRLFUIXSXUASEX-RZTYQLBFSA-N	C24H30O8	COc1cc(cc(OC)c1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(OC)c(OC)c1	Lirioresinol-B dimethyl ether	446.491				cas	13060-14-5;	;kegg	C10894;	;knapsack	C00000642;	;formula	C24H30O8
chebi:16771		chebi:13737	chebi:22246	chebi:2477		adenosine 5'-phosphoramidate		LDEMREUBLBGZBO-KQYNXXCUSA-N	C10H15N6O6P	AMP-NH2	NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(N)O)[C@@H](O)[C@H]3O	Adenosine 5'-phosphoramidate	adenosine 5'-(hydrogen phosphoramidate)	InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1	346.237				cas	6154-31-0;	;kegg	C03851;	;metacyc	CPD-487;	;formula	C10H15N6O6P;	;reaxys	54615
chebi:105457				N-[[4-(diethylamino)phenyl]methyl]-1-[2-(1-piperidinyl)ethyl]-2-benzimidazolamine		C25H35N5	InChI=1S/C25H35N5/c1-3-29(4-2)22-14-12-21(13-15-22)20-26-25-27-23-10-6-7-11-24(23)30(25)19-18-28-16-8-5-9-17-28/h6-7,10-15H,3-5,8-9,16-20H2,1-2H3,(H,26,27)	UBXVEORGGYZAAZ-UHFFFAOYSA-N	CCN(CC)C1=CC=C(C=C1)CNC2=NC3=CC=CC=C3N2CCN4CCCCC4	405.580				lincs	LSM-16820;	;formula	C25H35N5
chebi:27435		chebi:647	chebi:19069		1-methylpyrrolinium		1-methyl-Delta(1)-pyrrolinium	FDWZAOGDOVQOLD-UHFFFAOYSA-N	N-methylpyrrolinium	1-Methylpyrrolinium	84.13964	C[N+]1=CCCC1	1-methyl-3,4-dihydro-2H-pyrrolium	C5H10N	InChI=1S/C5H10N/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3/q+1				cas	16032-02-3;	;kegg	C06178;	;formula	C5H10N;	;beilstein	1634266;	;pmid	19002761	21343426;	;reaxys	1634266
chebi:116269				3-hydroxy-2-(3-methylphenyl)-5-nitro-N-[1-(phenylmethyl)-4-piperidinyl]-4-triazolimine		C21H24N6O3	ZSEYFLVXUDVIEZ-UHFFFAOYSA-N	InChI=1S/C21H24N6O3/c1-16-6-5-9-19(14-16)25-23-21(27(29)30)20(26(25)28)22-18-10-12-24(13-11-18)15-17-7-3-2-4-8-17/h2-9,14,18,28H,10-13,15H2,1H3	408.454	CC1=CC(=CC=C1)N2N=C(C(=NC3CCN(CC3)CC4=CC=CC=C4)N2O)[N+](=O)[O-]				lincs	LSM-27724;	;formula	C21H24N6O3
chebi:86497				hydroxykynurenine		224.21336	C10H12N2O4		chebi:24662		formula	C10H12N2O4
chebi:568802				2-(4-methoxyphenyl)-2-oxoethyl dithiobutyrate		2-(4-methoxyphenyl)-2-oxoethyl butane(dithioate)	C13H16O2S2	InChI=1S/C13H16O2S2/c1-3-4-13(16)17-9-12(14)10-5-7-11(15-2)8-6-10/h5-8H,3-4,9H2,1-2H3	AZUXMHLRMMAHNL-UHFFFAOYSA-N	268.39500	CCCC(=S)SCC(=O)c1ccc(OC)cc1	2-(p-methoxyphenyl)-2-oxoethyl dithiobutyrate		chebi:59785		beilstein	11686061;	;pmid	18558669;	;formula	C13H16O2S2
chebi:80906				Sumaresinol		C30H48O4	KLHSKTMVSOWVLD-WPDRYGPBSA-N	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2C1)C(O)=O	472.69970	Sumaresinolic acid	InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21+,22-,23-,27+,28+,29+,30-/m0/s1				kegg	C17070;	;formula	C30H48O4
chebi:129934				1-[(2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-2-(hydroxymethyl)-4-[(propan-2-ylamino)methyl]-1-azetidinyl]-2-cyclopropylethanone		InChI=1S/C25H36N2O2/c1-17(2)26-15-22-25(23(16-28)27(22)24(29)14-18-8-9-18)21-12-10-20(11-13-21)19-6-4-3-5-7-19/h6,10-13,17-18,22-23,25-26,28H,3-5,7-9,14-16H2,1-2H3/t22-,23-,25-/m1/s1	CC(C)NC[C@@H]1[C@H]([C@H](N1C(=O)CC2CC2)CO)C3=CC=C(C=C3)C4=CCCCC4	396.566	BZNYZFKVAGNWDK-VDKIKQQVSA-N	C25H36N2O2				lincs	LSM-41485;	;formula	C25H36N2O2
chebi:47150				(3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide		C17H21BrN2O2	[H]N(c1c([H])c([H])c([H])c(Br)c1[H])C(=O)[C@]1([H])C([H])([H])N(C(=O)C1([H])[H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	InChI=1S/C17H21BrN2O2/c18-13-5-4-6-14(10-13)19-17(22)12-9-16(21)20(11-12)15-7-2-1-3-8-15/h4-6,10,12,15H,1-3,7-9,11H2,(H,19,22)/t12-/m0/s1	(3S)-N-(3-BROMOPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE	(3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide	365.26492	MVPIURCUINFSAB-LBPRGKRZSA-N		chebi:74223	chebi:46770		pdbechem	665;	;formula	C17H21BrN2O2
chebi:48012				cis-N-(3-aminopropyl)but-2-ene-1,4-diamine		143.23010	(2Z)-N-(3-aminopropyl)but-2-ene-1,4-diamine	C7H17N3	NCCCNC\\C=C/CN	WLSWOWSGPRTMKO-UPHRSURJSA-N	InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2/b2-1-		chebi:48008		beilstein	5241846;	;reaxys	5241846;	;formula	C7H17N3
chebi:119964				5-bromo-N-[4-(4-methyl-1-piperazinyl)phenyl]-2-furancarboxamide		C16H18BrN3O2	364.237	FRBBRTZSUHKCCB-UHFFFAOYSA-N	InChI=1S/C16H18BrN3O2/c1-19-8-10-20(11-9-19)13-4-2-12(3-5-13)18-16(21)14-6-7-15(17)22-14/h2-7H,8-11H2,1H3,(H,18,21)	CN1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)Br				lincs	LSM-31407;	;formula	C16H18BrN3O2
chebi:101320				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		428.436	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@H]4CO)CC(=O)O	WGYNXZDTDZWEBG-ZWVMGRIOSA-N	InChI=1S/C22H24N2O7/c1-29-14-5-2-12(3-6-14)23-22(28)24-13-4-7-18-16(8-13)17-9-15(10-20(26)27)30-19(11-25)21(17)31-18/h2-8,15,17,19,21,25H,9-11H2,1H3,(H,26,27)(H2,23,24,28)/t15-,17+,19+,21-/m1/s1	C22H24N2O7				lincs	LSM-12686;	;formula	C22H24N2O7
chebi:52007				monodansylcadaverine		C17H25N3O2S	349.49100	Dansyl cadaverine	MDDJCYLRROTRCO-UHFFFAOYSA-N	InChI=1S/C18H27N3O2S/c1-21(2)17-11-7-10-16-15(17)9-8-12-18(16)24(22,23)20-14-6-4-3-5-13-19/h7-12,20H,3-6,13-14,19H2,1-2H3	CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCCN	N-(6-aminohexyl)-5-(dimethylamino)naphthalene-1-sulfonamide		chebi:35358		cas	10121-91-2;	;beilstein	2951070;	;formula	C17H25N3O2S
chebi:43659				3-methoxy-6-[4-(3-methylphenyl)piperazin-1-yl]pyridazine		3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZINE	[H]c1c([H])c(c([H])c(c1[H])C([H])([H])[H])N1C([H])([H])C([H])([H])N(c2nnc(OC([H])([H])[H])c([H])c2[H])C([H])([H])C1([H])[H]	284.35636	InChI=1S/C16H20N4O/c1-13-4-3-5-14(12-13)19-8-10-20(11-9-19)15-6-7-16(21-2)18-17-15/h3-7,12H,8-11H2,1-2H3	C16H20N4O	DDOAUTHWSCUHQA-UHFFFAOYSA-N	3-methoxy-6-[4-(3-methylphenyl)piperazin-1-yl]pyridazine				pdbechem	JEN;	;formula	C16H20N4O
chebi:95120				2-[(2-acetamido-3-carboxy-1-oxopropyl)amino]pentanedioic acid		OPVPGKGADVGKTG-UHFFFAOYSA-N	InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)	C11H16N2O8	CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O	304.254		chebi:16670		lincs	LSM-6385;	;formula	C11H16N2O8
chebi:122445				N-cyclohexyl-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]acetamide		InChI=1S/C20H35N3O5/c24-14-18-17(22-20(26)13-23-8-10-27-11-9-23)7-6-16(28-18)12-19(25)21-15-4-2-1-3-5-15/h15-18,24H,1-14H2,(H,21,25)(H,22,26)/t16-,17-,18-/m1/s1	397.510	NIFMHKNMYGHVIX-KZNAEPCWSA-N	C1CCC(CC1)NC(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	C20H35N3O5		chebi:22475		lincs	LSM-33888;	;formula	C20H35N3O5
chebi:113497				4-chloro-N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		FLBHXJCYMARYBO-FIKGOQFSSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@@H](C)CO	InChI=1S/C22H32ClN5O5S/c1-16-11-28(17(2)14-29)22(30)5-4-10-27-12-19(24-25-27)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,12,16-17,21,29H,4-5,10-11,13-15H2,1-3H3/t16-,17-,21-/m0/s1	514.040	C22H32ClN5O5S		chebi:24995		lincs	LSM-24904;	;formula	C22H32ClN5O5S
chebi:52549				sordarin		Antibiotic SL-2266	InChI=1S/C27H40O8/c1-13(2)19-8-16-9-25(11-28)18-7-6-14(3)17(18)10-26(16,27(19,25)24(31)32)12-34-23-21(30)20(29)22(33-5)15(4)35-23/h8,11,13-18,20-23,29-30H,6-7,9-10,12H2,1-5H3,(H,31,32)/t14-,15-,16-,17-,18-,20+,21+,22-,23-,25+,26+,27+/m1/s1	[H][C@@]12C[C@]3(C=O)[C@]4([H])CC[C@@H](C)[C@@]4([H])C[C@@]1(CO[C@@H]1O[C@H](C)[C@@H](OC)[C@@H](O)[C@@H]1O)[C@]3(C(O)=O)C(=C2)C(C)C	(1S,3aR,4S,4aR,7R,7aR,8aS)-8a-{[(6-deoxy-4-O-methyl-beta-D-altropyranosyl)oxy]methyl}-4-formyl-7-methyl-3-(propan-2-yl)-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylic acid	492.60170	sordarin B	OGGVRVMISBQNMQ-MDGIRFSOSA-N	C27H40O8				cas	11076-17-8;	;formula	C27H40O8
chebi:98666				2-[(3R,6aS,8S,10aS)-1-(3-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-pyrimidinylmethyl)acetamide		494.538	InChI=1S/C22H27FN4O6S/c23-15-2-1-3-19(8-15)34(30,31)27-11-17(28)12-32-13-21-20(27)5-4-18(33-21)9-22(29)25-10-16-6-7-24-14-26-16/h1-3,6-8,14,17-18,20-21,28H,4-5,9-13H2,(H,25,29)/t17-,18+,20+,21-/m1/s1	C1C[C@H]2[C@@H](COC[C@@H](CN2S(=O)(=O)C3=CC=CC(=C3)F)O)O[C@@H]1CC(=O)NCC4=NC=NC=C4	C22H27FN4O6S	FPMJOPUHYZGMQU-YXYSEUPNSA-N		chebi:35358		lincs	LSM-10045;	;formula	C22H27FN4O6S
chebi:115559				N-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-4,5-dihydroisoxazole-5-carboxamide		C19H20N2O5	RUSNEHISXMHECV-UHFFFAOYSA-N	COC1=C(C=C(C=C1)NC(=O)C2CC(=NO2)C3=CC(=CC=C3)OC)OC	InChI=1S/C19H20N2O5/c1-23-14-6-4-5-12(9-14)15-11-18(26-21-15)19(22)20-13-7-8-16(24-2)17(10-13)25-3/h4-10,18H,11H2,1-3H3,(H,20,22)	356.373		chebi:51681		lincs	LSM-27016;	;formula	C19H20N2O5
chebi:121081				3-cyclopentylpropanoic acid [[amino(phenyl)methylidene]amino] ester		C1CCC(C1)CCC(=O)ON=C(C2=CC=CC=C2)N	C15H20N2O2	JPBPZIJXUXANRK-UHFFFAOYSA-N	260.332	InChI=1S/C15H20N2O2/c16-15(13-8-2-1-3-9-13)17-19-14(18)11-10-12-6-4-5-7-12/h1-3,8-9,12H,4-7,10-11H2,(H2,16,17)				lincs	LSM-32524;	;formula	C15H20N2O2
chebi:63521				3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucoside		C54H104O20S2	CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CS(=O)(=O)CCCCCCCCCCCCCCCC	3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	VRODFFFMOXQLQM-BFLIEDCBSA-N	1137.52200	CD77-bisulfone	InChI=1S/C54H104O20S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-75(65,66)37-39(38-76(67,68)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-69-52-48(63)45(60)50(41(34-56)71-52)74-54-49(64)46(61)51(42(35-57)72-54)73-53-47(62)44(59)43(58)40(33-55)70-53/h39-64H,3-38H2,1-2H3/t40-,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51+,52-,53-,54+/m1/s1				reaxys	4227591;	;formula	C54H104O20S2;	;pmid	10023770
chebi:94045				1-(4-chloro-2,5-dimethoxyphenyl)sulfonylbenzotriazole		COC1=CC(=C(C=C1Cl)OC)S(=O)(=O)N2C3=CC=CC=C3N=N2	OYAORDJKGQUPNL-UHFFFAOYSA-N	C14H12ClN3O4S	353.782	InChI=1S/C14H12ClN3O4S/c1-21-12-8-14(13(22-2)7-9(12)15)23(19,20)18-11-6-4-3-5-10(11)16-17-18/h3-8H,1-2H3		chebi:35358		lincs	LSM-4644;	;formula	C14H12ClN3O4S
chebi:128013				1-[(3R,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		YUYBEPSVBUXRNH-YUAZXLJXSA-N	715.708	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl	C37H48Cl2N4O6	InChI=1S/C37H48Cl2N4O6/c1-24-20-43(25(2)23-44)36(45)31-19-29(41-37(46)40-28-10-13-30(47-5)14-11-28)12-16-34(31)49-26(3)8-6-7-17-48-35(24)22-42(4)21-27-9-15-32(38)33(39)18-27/h9-16,18-19,24-26,35,44H,6-8,17,20-23H2,1-5H3,(H2,40,41,46)/t24-,25-,26+,35+/m0/s1		chebi:24995		lincs	LSM-39569;	;formula	C37H48Cl2N4O6
chebi:35874				imidazo[1,2-c]pyrimidine		PQWQQQGKMHENOC-UHFFFAOYSA-N	c1cc2nccn2cn1	C6H5N3	imidazo[1,2-c]pyrimidine	InChI=1S/C6H5N3/c1-2-7-5-9-4-3-8-6(1)9/h1-5H	119.12412				beilstein	606563;	;formula	C6H5N3
chebi:36424				4aH-carbazole		C1=CC2C(C=C1)=Nc1ccccc21	167.20660	CYBHWCLUGRHMCK-UHFFFAOYSA-N	InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-9H	C12H9N	4aH-carbazole		chebi:3391		formula	C12H9N
chebi:39163				acetamiprid		N-((6-chloro-3-pyridinyl)methyl)-N'-cyano-N-methylethanimidamide	C10H11ClN4	222.67400	InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3	N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide	CN(Cc1ccc(Cl)nc1)C(C)=NC#N	WCXDHFDTOYPNIE-UHFFFAOYSA-N		chebi:18379	chebi:39172		beilstein	8546705;	;cas	160430-64-8;	;pmid	24620941	25373182	24840877;	;formula	C10H11ClN4;	;reaxys	8546705
chebi:122633				N-[(5S,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4CC4	InChI=1S/C28H36FN3O4/c1-18-14-32(15-20-8-9-20)19(2)17-36-25-13-23(30-27(33)21-6-5-7-22(29)12-21)10-11-24(25)28(34)31(3)16-26(18)35-4/h5-7,10-13,18-20,26H,8-9,14-17H2,1-4H3,(H,30,33)/t18-,19+,26-/m1/s1	497.603	C28H36FN3O4	QXMKZAKCOIHKOR-UYXZNNOOSA-N		chebi:24995		lincs	LSM-34076;	;formula	C28H36FN3O4
chebi:93653				N-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide		CC1=CC=C(C=C1)NS(=O)(=O)C2=CC3=C(C=C2)NC(=O)CC3	YIKOTMZSQQKCNN-UHFFFAOYSA-N	C16H16N2O3S	316.377	InChI=1S/C16H16N2O3S/c1-11-2-5-13(6-3-11)18-22(20,21)14-7-8-15-12(10-14)4-9-16(19)17-15/h2-3,5-8,10,18H,4,9H2,1H3,(H,17,19)				lincs	LSM-4125;	;formula	C16H16N2O3S
chebi:97527				LSM-8906		NQAPPCYATWXMBW-ZBXIDMRXSA-N	InChI=1S/C26H26N4O5/c31-14-18-20-13-29-19(4-1-5-23(29)32)25(30(20)12-17-3-2-8-27-10-17)24(18)26(33)28-11-16-6-7-21-22(9-16)35-15-34-21/h1-10,18,20,24-25,31H,11-15H2,(H,28,33)/t18-,20-,24+,25+/m1/s1	C26H26N4O5	C1[C@@H]2[C@H]([C@@H]([C@@H](N2CC3=CN=CC=C3)C4=CC=CC(=O)N41)C(=O)NCC5=CC6=C(C=C5)OCO6)CO	474.509				lincs	LSM-8906;	;formula	C26H26N4O5
chebi:67897		chebi:4981		farrerol		InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1	(S)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-4-benzopyrone	DYHOLQACRGJEHX-ZDUSSCGKSA-N	Farrerol	Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1	C17H16O5	300.30590				cas	24211-30-1;	;kegg	C09734;	;knapsack	C00008239;	;formula	C17H16O5;	;pmid	21443171
chebi:89195				2-Methyl-4-heptanone		2,6-dimethylheptan-4-one	2-Methylheptan-4-one	2-methyl-4-heptanone	Isobutyl propyl ketone	C9H18O	InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3	PTTPXKJBFFKCEK-UHFFFAOYSA-N	142.239	O=C(CC(C)C)CC(C)C	4-Heptanone, 2-methyl-	Isobutyl N-propyl ketone		chebi:17087		cas	626-33-5;	;hmdb	HMDB13821;	;formula	C9H18O
chebi:58949				3,4,5-trimethoxycinnamate		3-(3,4,5-trimethoxyphenyl)acrylate	YTFVRYKNXDADBI-UHFFFAOYSA-M	[H]C(=Cc1cc(OC)c(OC)c(OC)c1)C([O-])=O	C12H13O5	237.22860	3,4,5-trimethoxycinnamic acid anion	InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/p-1		chebi:36091		formula	C12H13O5
chebi:74023		chebi:4627		dioscin		Collettiside III	(25R)-spirost-5-en-3beta-yl alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-mannopyranosyl-(1->4)]-beta-D-glucopyranoside	[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	869.04360	Dioscine	3-O-[alpha-L-Rhap-(1->4)-[alpha-L-Rhap-(1->2)]-beta-D-Glcp]-diosgenin	dioscin	C45H72O16	InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1	3-O-(Rhaalpha1-4(Rhaalpha1-2)Glcbeta)-(25R)-spirost-5-en-3beta-ol	VNONINPVFQTJOC-ZGXDEBHDSA-N	3-O-[alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc]-diosgenin				kegg	C08897;	;formula	C45H72O16;	;lipid_maps_instance	LMST01080053;	;cas	19057-60-4;	;pmid	23552851	20622501	23193420	23678800	22334414	16079518	22516057	23238077	23621869	22386816	23262192	23467827	22939915	23396419	23107741	22231406	22895655;	;knapsack	C00003575;	;reaxys	77615
chebi:11573				2-(pentaprenyloxy)dihydrophenazine		2-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yloxy]-5,10-dihydrophenazine	CUHQFDMJGFZXLP-QVNVCYKHSA-N	InChI=1S/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-25,27,38-39H,9-12,14,16,18,20,26H2,1-6H3/b29-15+,30-17+,31-19+,32-25+	538.80578	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COc1ccc2Nc3ccccc3Nc2c1	C37H50N2O				formula	C37H50N2O
chebi:64873				1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate		C18H34O8PR	1-acyl-2-myristoyl-sn-glycero-3-phosphate	[H][C@@](COC([*])=O)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC		chebi:29089	chebi:87691		formula	C18H34O8PR
chebi:116457				3-(4-methoxyphenyl)-8-(6-methyl-2-phenyl-4-pyrimidinyl)-8-azabicyclo[3.2.1]octan-3-ol		CC1=CC(=NC(=N1)C2=CC=CC=C2)N3C4CCC3CC(C4)(C5=CC=C(C=C5)OC)O	C25H27N3O2	KWDYFRJIOOERNJ-UHFFFAOYSA-N	InChI=1S/C25H27N3O2/c1-17-14-23(27-24(26-17)18-6-4-3-5-7-18)28-20-10-11-21(28)16-25(29,15-20)19-8-12-22(30-2)13-9-19/h3-9,12-14,20-21,29H,10-11,15-16H2,1-2H3	401.502				lincs	LSM-27911;	;formula	C25H27N3O2
chebi:51854				beta-ketonitrile		beta-ketonitriles		chebi:51851		
chebi:111301				4-methyl-7-[[4-[[4-(4-nitrophenyl)-1-piperazinyl]-oxomethyl]phenyl]methoxy]-1-benzopyran-2-one		C28H25N3O6	CC1=CC(=O)OC2=C1C=CC(=C2)OCC3=CC=C(C=C3)C(=O)N4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]	InChI=1S/C28H25N3O6/c1-19-16-27(32)37-26-17-24(10-11-25(19)26)36-18-20-2-4-21(5-3-20)28(33)30-14-12-29(13-15-30)22-6-8-23(9-7-22)31(34)35/h2-11,16-17H,12-15,18H2,1H3	ZOFSNNLJQCNHOO-UHFFFAOYSA-N	499.516				lincs	LSM-22757;	;formula	C28H25N3O6
chebi:81054				sakuranin		COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1	(2S)-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl beta-D-glucopyranoside	InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1	C22H24O10	NSC 407308	NEPMMBQHELYZIW-YMTXFHFDSA-N	448.42000	(S)-5-beta-D-glucopyranosyloxy-2-(4-hydroxy-phenyl)-7-methoxy-chroman-4-one		chebi:72730	chebi:38738	chebi:38748		wikipedia	Sakuranin;	;kegg	C17391;	;formula	C22H24O10;	;lipid_maps_instance	LMPK12140564;	;cas	529-39-5;	;pmid	25593395	22860454	20577825	15796208;	;knapsack	C00008219;	;reaxys	100817
chebi:127616				[(1R,2aS,8bS)-1-(hydroxymethyl)-4-[(3-methoxyphenyl)-oxomethyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(4-fluorophenyl)methanone		446.471	InChI=1S/C26H23FN2O4/c1-33-19-6-4-5-17(13-19)25(31)28-14-22-24(20-7-2-3-8-21(20)28)23(15-30)29(22)26(32)16-9-11-18(27)12-10-16/h2-13,22-24,30H,14-15H2,1H3/t22-,23+,24+/m1/s1	C26H23FN2O4	COC1=CC=CC(=C1)C(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C4=CC=C(C=C4)F)CO)C5=CC=CC=C52	DMZOAGGJCGYILZ-SGNDLWITSA-N				lincs	LSM-39173;	;formula	C26H23FN2O4
chebi:27141				tris-L-cysteinyl L-N1'-histidino tetrairon tetrasulfide		tetra-mu3-sulfidotris(S-cysteinyliron)(N1'-histidinoiron)	tris-L-cysteinyl L-N1'-histidino tetrairon tetrasulfide		chebi:21137		
chebi:90787				alpha-D-Manp-(1->3)-[alpha-D-Manp6P-(1->6)]-alpha-D-Manp-(1->6)-[alpha-D-Manp6P-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc		alpha-D-mannosyl-(1->3)-[6-O-phosphono-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)-[6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine	alpha-D-Man-(1->3)-[alpha-D-Man6P-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man6P-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc	C52H90N2O47P2	C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)COP(=O)(O)O)O)O)O)O)O)NC(C)=O)O)NC(C)=O)O	InChI=1S/C52H90N2O47P2/c1-11(59)53-21-29(67)40(15(5-57)89-45(21)78)97-46-22(54-12(2)60)30(68)41(16(6-58)92-46)98-51-39(77)43(100-52-44(34(72)24(62)14(4-56)91-52)101-50-37(75)33(71)26(64)20(96-50)10-88-103(82,83)84)28(66)18(95-51)8-86-48-38(76)42(99-49-36(74)31(69)23(61)13(3-55)90-49)27(65)17(93-48)7-85-47-35(73)32(70)25(63)19(94-47)9-87-102(79,80)81/h13-52,55-58,61-78H,3-10H2,1-2H3,(H,53,59)(H,54,60)(H2,79,80,81)(H2,82,83,84)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42+,43+,44+,45?,46+,47+,48+,49-,50-,51+,52-/m1/s1	1557.206	RTGLEXZSBCDNFA-KIWXPYNMSA-N	alpha-D-mannopyranosyl-(1->3)-[6-O-phosphono-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)-[6-O-phosphono-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose				pmid	26503547;	;formula	C52H90N2O47P2
chebi:113097				2-[[1-oxo-2-[2-oxo-2-(1-piperidinyl)ethyl]-5-isoquinolinyl]oxy]acetic acid ethyl ester		InChI=1S/C20H24N2O5/c1-2-26-19(24)14-27-17-8-6-7-16-15(17)9-12-22(20(16)25)13-18(23)21-10-4-3-5-11-21/h6-9,12H,2-5,10-11,13-14H2,1H3	C20H24N2O5	372.416	CCOC(=O)COC1=CC=CC2=C1C=CN(C2=O)CC(=O)N3CCCCC3	JKVGORVIWSKTIM-UHFFFAOYSA-N				lincs	LSM-24507;	;formula	C20H24N2O5
chebi:111637				(2R,3R)-8-amino-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N)O[C@H]1CNC)[C@@H](C)CO	WSNJSIDVSXIFLT-ZETOZRRWSA-N	InChI=1S/C16H25N3O3/c1-10-8-19(11(2)9-20)16(21)13-6-12(17)4-5-14(13)22-15(10)7-18-3/h4-6,10-11,15,18,20H,7-9,17H2,1-3H3/t10-,11+,15+/m1/s1	307.389	C16H25N3O3		chebi:35618		lincs	LSM-23051;	;formula	C16H25N3O3
chebi:53278				poly(styrene-4-sulfonic acid)		Polystyrene sulfonate	poly[1-(4-sulfophenyl)ethylene]	polystyrenesulfonic acid	PSSA	4-Ethenylbenzenesulfonic acid homopolymer	(C8H8O3S)n	Polystyrene sulfonic acid	poly(styrene sulfonic acid)	polystyrene sulfonic acid	Tolevamer		chebi:33551		cas	28210-41-5;	;beilstein	9994415	9898147	9385369;	;formula	(C8H8O3S)n
chebi:93005				6-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine		C24H26N4O4S	466.555	COC1=CC(=C(C=C1)OC)C2=NN=C3N2N=C(CS3)C4=CC(=C(C=C4)OC)OC5CCCC5	HHVDAPYADHRFBI-UHFFFAOYSA-N	InChI=1S/C24H26N4O4S/c1-29-17-9-11-20(30-2)18(13-17)23-25-26-24-28(23)27-19(14-33-24)15-8-10-21(31-3)22(12-15)32-16-6-4-5-7-16/h8-13,16H,4-7,14H2,1-3H3				lincs	LSM-3276;	;formula	C24H26N4O4S
chebi:10038		chebi:69747		wighteone		erythrinin B	InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3	C20H18O5	5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one	5,7,4'-trihydroxy-6-prenylisoflavone	CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O	KIMDVVKVNNSHGZ-UHFFFAOYSA-N	338.35390	5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one		chebi:55465		wikipedia	Wighteone;	;kegg	C10542;	;formula	338.35390	C20H18O5;	;lipid_maps_instance	LMPK12050188;	;cas	51225-30-0;	;pmid	16369693	23850732	22837700	21619045	12150799;	;knapsack	C00002586;	;reaxys	1265128
chebi:22723				benzoic acids				chebi:33859		formula	
chebi:87645				night blue		4-{(4-anilinonaphthalen-1-yl)[4-(diethylamino)phenyl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium chloride	NSC 9620	C37H40ClN3	[Cl-].CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1ccc(Nc2ccccc2)c2ccccc12	NTPMRTUYLKDNSS-UHFFFAOYSA-N	C.I. 44085	basic blue 15	InChI=1S/C37H39N3.ClH/c1-5-39(6-2)31-22-18-28(19-23-31)37(29-20-24-32(25-21-29)40(7-3)8-4)35-26-27-36(34-17-13-12-16-33(34)35)38-30-14-10-9-11-15-30;/h9-27H,5-8H2,1-4H3;1H	C.I. Basic Blue 15	562.18700				cas	4692-38-0;	;reaxys	6113932;	;formula	C37H40ClN3;	;pmid	19971436
chebi:93879				4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid		InChI=1S/C16H26O7/c1-2-3-4-5-6-7-8-9-10-11-14(19)23-12(13(17)18)16(11,22)15(20)21/h11-12,22H,2-10H2,1H3,(H,17,18)(H,20,21)	C16H26O7	NBMBQDMXBCIEMX-UHFFFAOYSA-N	CCCCCCCCCCC1C(=O)OC(C1(C(=O)O)O)C(=O)O	330.374				lincs	LSM-4453;	;formula	C16H26O7
chebi:132181				diethylammonium		74.145	C4H12N	HPNMFZURTQLUMO-UHFFFAOYSA-O	InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3/p+1	CC[NH2+]CC	N-ethylethanaminium		chebi:58855		formula	C4H12N
chebi:75631				palmityl stearate		SSZBUIDZHHWXNJ-UHFFFAOYSA-N	cetyl alcohol stearate	cetyl stearate	WE(16:0/18:0)	CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC	InChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3	stearic acid hexadecyl ester	C34H68O2	508.90250	hexadecyl octadecanoate	hexadecanyl octadecanoate	hexadecan-1-ol octadecanoate ester		chebi:10036		reaxys	1806382;	;formula	C34H68O2;	;lipid_maps_instance	LMFA07010048
chebi:59760				ethyl phosphate(2-)		MEP	InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)/p-2	ZJXZSIYSNXKHEA-UHFFFAOYSA-L	C2H5O4P	ethyl phosphate dianion	124.03250	CCOP([O-])([O-])=O	ethyl phosphate				gmelin	324862;	;formula	C2H5O4P;	;beilstein	3904325;	;reaxys	3904325;	;metacyc	CPD-8978;	;pmid	7584140	17439666
chebi:88835				Trihydroxybutane		butane-1,1,1-triol	GTTSNKDQDACYLV-UHFFFAOYSA-N	C4H10O3	InChI=1S/C4H10O3/c1-2-3-4(5,6)7/h5-7H,2-3H2,1H3	CCCC(O)(O)O	106.121				hmdb	HMDB61944;	;pmid	18941289	22308371;	;formula	C4H10O3
chebi:133544				4-vinylguaiacol sulfate		2-methoxy-4-vinylphenyl sulfate	InChI=1S/C9H10O5S/c1-3-7-4-5-8(9(6-7)13-2)14-15(10,11)12/h3-6H,1H2,2H3,(H,10,11,12)	230.239	C=1C(=CC=C(C1OC)OS(O)(=O)=O)C=C	C9H10O5S	4-ethenyl-2-methoxyphenyl hydrogen sulfate	FKCHAXAGQVCJPN-UHFFFAOYSA-N		chebi:25235	chebi:37919		formula	C9H10O5S
chebi:43515		chebi:27215	chebi:43511		dioxouranium(2+)		UO2(2+)	dioxidouranium(2+)	O=[U++]=O	dioxouranium(VI)	dioxouranium(2+)	[UO2](2+)	uranyl ion(2+)	uranyl(2+)	InChI=1S/2O.U/q;;+2	uranyl(2+) ion	URANYL (VI) ION	270.02770	WYICGPHECJFCBA-UHFFFAOYSA-N	uranyl(VI) cation	uranyl ion	dioxidouranium(VI)	O2U				um-bbd_compid	c0722;	;pdbechem	IUM;	;formula	270.02770	O2U;	;gmelin	1893;	;cas	16637-16-4;	;molbase	1876
chebi:2989				Balsoxine		VABIMQUXFWWAPI-UHFFFAOYSA-N	C17H15NO3	InChI=1S/C17H15NO3/c1-19-14-9-8-13(10-15(14)20-2)16-11-18-17(21-16)12-6-4-3-5-7-12/h3-11H,1-2H3	Balsoxine	COc1ccc(cc1OC)-c1cnc(o1)-c1ccccc1	281.307		chebi:51683		cas	70216-32-9;	;kegg	C10572;	;knapsack	C00002317;	;formula	C17H15NO3
chebi:58682				6-hydroxypseudooxynicotinium(1+)		UMLOUOBDBGOHHR-UHFFFAOYSA-O	6-hydroxypseudooxynicotine	C10H15N2O2	C[NH2+]CCCC(=O)c1ccc(O)nc1	195.23830	4-(6-hydroxypyridin-3-yl)-N-methyl-4-oxobutan-1-aminium	InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)/p+1				formula	C10H15N2O2
chebi:5496				Glycoside of aldohexose		OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@@H]1O	Glycoside of aldohexose	179.148	C6H11O6R				kegg	C03400;	;formula	C6H11O6R
chebi:64124				phytosphingosine(1+)		phytosphingosinium(1+)	4-hydroxysphinganine	InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/p+1/t16-,17+,18-/m0/s1	AERBNCYCJBRYDG-KSZLIROESA-O	(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-aminium	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO	4-hydroxysphinganine(1+)	318.51510	C18H40NO3	4-hydroxysphinganinium(1+)		chebi:84410		metacyc	PHYTOSPINGOSINE;	;formula	C18H40NO3
chebi:94866				1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@H](C)CO	InChI=1S/C30H36N4O7S/c1-20-17-34(21(2)19-35)29(36)25-11-8-12-26(32-30(37)31-22-9-6-5-7-10-22)28(25)41-27(20)18-33(3)42(38,39)24-15-13-23(40-4)14-16-24/h5-16,20-21,27,35H,17-19H2,1-4H3,(H2,31,32,37)/t20-,21-,27-/m1/s1	596.697	C30H36N4O7S	FVBMANNWVHBCBY-LGVUCKNBSA-N		chebi:35358		lincs	LSM-6085;	;formula	C30H36N4O7S
chebi:33696				nucleic acid		acide nucleique	nucleic acids	acides nucleiques	Nukleinsaeuren	acido nucleico	NA	acidos nucleicos	Nukleinsaeure		chebi:15986		
chebi:59169				benzphetamine hydrochloride		[Cl-].C[C@@H](Cc1ccccc1)[NH+](C)Cc1ccccc1	InChI=1S/C17H21N.ClH/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17;/h3-12,15H,13-14H2,1-2H3;1H/t15-;/m0./s1	benzphetamine HCl	(2S)-N-benzyl-1-phenylpropan-2-aminium chloride	ANFSNXAXVLRZCG-RSAXXLAASA-N	(+)-N-benzyl-N,alpha-dimethylphenethylamine hydrochloride	C17H22ClN	275.81600	(2S)-N-benzyl-1-phenylpropan-2-amine hydrochloride (1:1)				cas	5411-22-3;	;beilstein	3917155;	;formula	C17H22ClN
chebi:81660				3-Chloro-2-methyldienelactone		OYEYSZZDZDSDCR-RQOWECAXSA-N	C7H5ClO4	InChI=1S/C7H5ClO4/c1-3-6(8)4(2-5(9)10)12-7(3)11/h2H,1H3,(H,9,10)/b4-2-	188.56500	CC1=C(Cl)/C(OC1=O)=C/C(O)=O		chebi:60692		kegg	C18309;	;formula	C7H5ClO4
chebi:92184				(2,3-dichlorophenyl)-[5-methoxy-2-methyl-3-[2-(4-morpholinyl)ethyl]-1-indolyl]methanone		447.355	FSFZRNZSZYDVLI-UHFFFAOYSA-N	C23H24Cl2N2O3	CC1=C(C2=C(N1C(=O)C3=C(C(=CC=C3)Cl)Cl)C=CC(=C2)OC)CCN4CCOCC4	InChI=1S/C23H24Cl2N2O3/c1-15-17(8-9-26-10-12-30-13-11-26)19-14-16(29-2)6-7-21(19)27(15)23(28)18-4-3-5-20(24)22(18)25/h3-7,14H,8-13H2,1-2H3		chebi:75884		lincs	LSM-2217;	;formula	C23H24Cl2N2O3
chebi:72644				15-HETrE		(8Z,11Z,13E)-15-hydroxyicosa-8,11,13-trienoic acid	CCCCCC(O)\\C=C\\C=C/C\\C=C/CCCCCCC(O)=O	IUKXMNDGTWTNTP-RHDCIPCHSA-N	15-hydroxyeicosa-8Z,11Z,13E-trienoic acid	C20H34O3	15-hydroxyicosa-8Z,11Z,13E-trienoic acid	15-hydroxy-8Z,11Z,13E-eicosatrienoic acid	InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+	15-hydroxy-8Z,11Z,13E-icosatrienoic acid	(8Z,11Z,13E)-15-hydroxyeicosa-8,11,13-trienoic acid	322.48220		chebi:72793		reaxys	22960808	2700264;	;formula	C20H34O3
chebi:78399				trans-benzylideneacetone		InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+	CC(=O)\\C=C\\c1ccccc1	trans-4-Phenyl-3-butene-2-one	C10H10O	(3E)-4-phenylbut-3-en-2-one	146.18580	Methyl trans-styryl ketone	trans-Benzalacetone	BWHOZHOGCMHOBV-BQYQJAHWSA-N		chebi:217301		cas	1896-62-4;	;hmdb	HMDB31617;	;pmid	21464604	22692228;	;formula	C10H10O;	;reaxys	742047
chebi:93105				1-[4-(4-propan-2-yloxyphenyl)-2-thiazolyl]-4-piperidinecarboxamide		InChI=1S/C18H23N3O2S/c1-12(2)23-15-5-3-13(4-6-15)16-11-24-18(20-16)21-9-7-14(8-10-21)17(19)22/h3-6,11-12,14H,7-10H2,1-2H3,(H2,19,22)	CC(C)OC1=CC=C(C=C1)C2=CSC(=N2)N3CCC(CC3)C(=O)N	C18H23N3O2S	LORWWPLQPMGJSR-UHFFFAOYSA-N	345.461		chebi:48592		lincs	LSM-3407;	;formula	C18H23N3O2S
chebi:10302				alpha-Methyl-m-tyramine		alpha-Methyl-m-tyramine	151.206	Gepefrine	InChI=1S/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3	CC(N)Cc1cccc(O)c1	C9H13NO	WTDGMHYYGNJEKQ-UHFFFAOYSA-N				cas	1075-61-2;	;kegg	C11776;	;formula	C9H13NO
chebi:92993				5-(dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide		CC1=C(ON=C1C)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C	345.418	C17H19N3O3S	InChI=1S/C17H19N3O3S/c1-11-12(2)18-23-17(11)19-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)20(3)4/h5-10,19H,1-4H3	MJRGSRRZKSJHOE-UHFFFAOYSA-N				lincs	LSM-3258;	;formula	C17H19N3O3S
chebi:27535		chebi:22405	chebi:10262		alpha-D-mannoside		alpha-D-Mannoside	179.148	C6H11O6R	alpha-D-mannosides				kegg	C02603;	;formula	C6H11O6R
chebi:65139				(2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA		InChI=1S/C45H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1	NVOWZIBKQIWTDG-ADUCOSNASA-N	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	THA-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-2,6,9,12,15,18,21-heptaenoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	tetracosaheptaenoyl-CoA	CoA(24:7(2E,6Z,9Z,12Z,15Z,18Z,21Z))	(2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-coenzyme A	C45H68N7O17P3S	1104.04400	delta2-THA-CoA	1-(2E,6Z,9Z,12Z,15Z,18Z,21Z-tetracosaheptaenoyl)-CoA		chebi:61910	chebi:51006		formula	C45H68N7O17P3S;	;lipid_maps_instance	LMFA07050066
chebi:69905				Ieodomycin A		242.31140	COC(=O)C[C@@H](O)C[C@H](O)CC\\C(C)=C\\C=C	LMFWMDRALYGQES-SRXIBPRUSA-N	(3S,5R,8E)-methyl 3,5-dihydroxy-8-methylundeca-8,10-dienoate	C13H22O4	InChI=1S/C13H22O4/c1-4-5-10(2)6-7-11(14)8-12(15)9-13(16)17-3/h4-5,11-12,14-15H,1,6-9H2,2-3H3/b10-5+/t11-,12+/m1/s1		chebi:2571		pmid	21699149;	;formula	C13H22O4
chebi:72742				lysophosphatidylethanolamine (20:4(8Z,11Z,14Z,17Z)/0:0)		(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	Lyso-PE(20:4(8Z,11Z,14Z,17Z)/0:0)	501.59310	[H][C@@](O)(COC(=O)CCCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CC)COP(O)(=O)OCCN	C25H44NO7P	LPE 20:4(8Z,11Z,14Z,17Z)/0:0	InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h3-4,6-7,9-10,12-13,24,27H,2,5,8,11,14-23,26H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-,13-12-/t24-/m1/s1	PE(20:4(8Z,11Z,14Z,17Z)/0:0)	PE 20:4(8Z,11Z,14Z,17Z)/0:0	LPE(20:4(8Z,11Z,14Z,17Z)/0:0)	JPNPIRVRGLGTRE-YSKCIPFOSA-N	LysoPE(20:4(8Z,11Z,14Z,17Z)/0:0)		chebi:29017	chebi:64569		hmdb	HMDB11518;	;pmid	22882828;	;formula	C25H44NO7P
chebi:31487				dihydro-alpha-ergocryptine mesylate		9,10-dihydro-alpha-ergocryptine methanesulfonate	C33H47N5O8S	673.82000	C32H43N5O5.CH4O3S	dihydro-alpha-ergocryptine methanesulfonate	9,10alpha-Dihydro-12'-hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione monomethanesulphonate	(10alphaH)-12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman methanesulfonate	9,10-dihydro-alpha-ergocryptine mesylate	Dihydro-alpha-ergocryptine mesylate	CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C	InChI=1S/C32H43N5O5.CH4O3S/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t20-,22-,24-,25+,26+,31-,32+;/m1./s1	TZGKQIBPZOZAKF-PJLVGBPESA-N				cas	14271-05-7;	;beilstein	3894872;	;kegg	C13167;	;formula	C32H43N5O5.CH4O3S	C33H47N5O8S
chebi:17340		chebi:13957	chebi:23082	chebi:3563		cetraxate		3-[4-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoic acid	InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/t13-,14-	FHRSHSOEWXUORL-HDJSIYSDSA-N	NC[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(O)=O)cc1	p-hydroxyhydrocinnamic acid trans-(4-aminomethyl)cyclohexanecarboxylate	305.36886	Cetraxate	3-[4-({[(1r,4r)-4-(aminomethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoic acid	C17H23NO4	trans-4-(((4-(aminomethyl)cyclohexyl)carbonyl)oxy)benzenepropanoic acid		chebi:23084		wikipedia	Cetraxate;	;cas	34675-84-8;	;kegg	C01564	D07663;	;formula	C17H23NO4;	;beilstein	2820321;	;pmid	1003703	4029808	3367546	3435599	8020637	8871449	8350665	17323190	12436309	15099451;	;reaxys	2820321
chebi:118872				2-cyclopropyl-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]-3,6-dihydro-2H-pyran-3-yl]acetamide		434.528	C26H30N2O4	RLBPWNWBWPNMOA-SMIHKQSGSA-N	InChI=1S/C26H30N2O4/c29-17-24-23(28-26(31)14-18-6-7-18)13-12-22(32-24)15-25(30)27-16-19-8-10-21(11-9-19)20-4-2-1-3-5-20/h1-5,8-13,18,22-24,29H,6-7,14-17H2,(H,27,30)(H,28,31)/t22-,23-,24+/m1/s1	C1CC1CC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC=C(C=C3)C4=CC=CC=C4				lincs	LSM-30321;	;formula	C26H30N2O4
chebi:103892				(1S)-N-(4-fluorophenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide		InChI=1S/C19H21FN2O2S/c1-12-16-11-18(24-3)17(23-2)10-13(16)8-9-22(12)19(25)21-15-6-4-14(20)5-7-15/h4-7,10-12H,8-9H2,1-3H3,(H,21,25)/t12-/m0/s1	C[C@H]1C2=CC(=C(C=C2CCN1C(=S)NC3=CC=C(C=C3)F)OC)OC	360.447	C19H21FN2O2S	NXNWXRXLSFGZDX-LBPRGKRZSA-N				lincs	LSM-15245;	;formula	C19H21FN2O2S
chebi:72003				3-hydroxyisoheptadecanoyl-CoA		C38H68N7O18P3S	UXWUSXRGWGOULX-JKWRZQDASA-N	3-hydroxy-15-methylhexadecanoyl-CoA	CC(C)CCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-15-methylhexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C38H68N7O18P3S/c1-25(2)14-12-10-8-6-5-7-9-11-13-15-26(46)20-29(48)67-19-18-40-28(47)16-17-41-36(51)33(50)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-32(62-64(52,53)54)31(49)37(61-27)45-24-44-30-34(39)42-23-43-35(30)45/h23-27,31-33,37,46,49-50H,5-22H2,1-4H3,(H,40,47)(H,41,51)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/t26?,27-,31-,32-,33+,37-/m1/s1	3-hydroxy-15-methylpalmitoyl-coenzyme A	3-hydroxy-15-methylpalmitoyl-CoA	3-hydroxyisoheptadecanoyl-coenzyme A	3-hydroxy-15-methylhexadecanoyl-coenzyme A	1035.96900		chebi:20060	chebi:85348	chebi:33184	chebi:25271		formula	C38H68N7O18P3S
chebi:6644				Magnosalicin		InChI=1S/C24H32O7/c1-13-23(15-9-19(27-5)21(29-7)11-17(15)25-3)14(2)31-24(13)16-10-20(28-6)22(30-8)12-18(16)26-4/h9-14,23-24H,1-8H3/t13-,14-,23-,24-/m0/s1	COc1cc(OC)c(cc1OC)[C@H]1O[C@@H](C)[C@H]([C@@H]1C)c1cc(OC)c(OC)cc1OC	XCWBENSTFQIQNV-NHCASCSRSA-N	C24H32O7	Magnosalicin	432.508				cas	93376-03-5;	;kegg	C10657;	;knapsack	C00002612;	;formula	C24H32O7
chebi:95574				1-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		NMUQMAVVZJKKCB-CBGDNZLLSA-N	InChI=1S/C23H33N5O5S/c1-5-8-26-23(30)27(4)13-21-16(2)12-28(17(3)14-29)34(31,32)22-7-6-18(9-20(22)33-21)19-10-24-15-25-11-19/h6-7,9-11,15-17,21,29H,5,8,12-14H2,1-4H3,(H,26,30)/t16-,17-,21-/m1/s1	491.606	C23H33N5O5S	CCCNC(=O)N(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CN=CN=C3)[C@H](C)CO)C				lincs	LSM-6953;	;formula	C23H33N5O5S
chebi:60861				(1S,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate		(1S,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate	(1S,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion		chebi:60860		
chebi:37529				cyclohexenecarboxylate ester		cyclohexenecarboxylate esters		chebi:51702		
chebi:129849				1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(2-thiazolylmethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]-2-methoxyethanone		ATQFYPXUBHFLNM-SFHVURJKSA-N	456.560	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)COC)CC5=NC=CS5)CO	InChI=1S/C23H28N4O4S/c1-25-17-8-15(31-3)4-5-16(17)21-22(25)18(10-28)26(9-19-24-6-7-32-19)12-23(21)13-27(14-23)20(29)11-30-2/h4-8,18,28H,9-14H2,1-3H3/t18-/m0/s1	C23H28N4O4S				lincs	LSM-41400;	;formula	C23H28N4O4S
chebi:89568				bicyclo-PGE2		(5Z,11beta)-9,15-Dioxo-11,16-cycloprost-5-en-1-oic acid	(Z)-7-[(1R,3aS,7aS)-4-butyl-2,5-dioxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]hept-5-enoic acid	CGCZPIJMGKLVTQ-PAJBVNRRSA-N	C20H30O4	(5Z)-7-[(1R,3aS,7aS)-4-butyl-2,5-dioxo-octahydro-1H-inden-1-yl]hept-5-enoic acid	InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6-4-/t14-,15-,16?,17+/m1/s1	334.451	CCCCC1[C@H]2CC(=O)[C@H](C/C=C\\CCCC(O)=O)[C@H]2CCC1=O		chebi:26347		hmdb	HMDB60054;	;pmid	20671299;	;formula	C20H30O4
chebi:34350				3alpha,11beta-Dihydroxy-5alpha-androstane-17-one		11-beta-Hydroxyandrosterone	(1S,2S,5R,7S,10S,11S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-one	11-Hydroxy-androsterone	11beta-hydroxy-androsterone	C19H30O3	PIXFHVWJOVNKQK-PTXZMSDUSA-N	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O	3alpha,11beta-Dihydroxy-5alpha-androstane-17-one	InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14-,15-,17+,18-,19-/m0/s1	306.440	11-Hydroxyetiocholanolone	11beta-Hydroxyandrosterone				cas	57-61-4;	;kegg	C14606;	;hmdb	HMDB02984;	;pmid	3007576	11085621	7127837	16212787	3740084	7632620;	;formula	C19H30O3
chebi:87775				(3S)-3-hydroxyicosanoyl-CoA		[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCCCCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O	(3S)-3-hydroxyeicosanoyl-CoA	1078.051	KNSVYMFEJLUJST-JKRKJKJSSA-N	(3S)-3-hydroxyicosanoyl-coenzyme A	InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t29-,30+,34+,35+,36-,40+/m0/s1	C41H74N7O18P3S	(3S)-3-hydroxyeicosanoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyicosanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:52324		formula	C41H74N7O18P3S
chebi:123177				[4-[6,8-dimethyl-2-(trifluoromethyl)-4-quinazolinyl]-1-piperazinyl]-(2-furanyl)methanone		InChI=1S/C20H19F3N4O2/c1-12-10-13(2)16-14(11-12)17(25-19(24-16)20(21,22)23)26-5-7-27(8-6-26)18(28)15-4-3-9-29-15/h3-4,9-11H,5-8H2,1-2H3	JHONAAPETLFWPL-UHFFFAOYSA-N	404.386	C20H19F3N4O2	CC1=CC(=C2C(=C1)C(=NC(=N2)C(F)(F)F)N3CCN(CC3)C(=O)C4=CC=CO4)C				lincs	LSM-34619;	;formula	C20H19F3N4O2
chebi:122887				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C26H31N3O6/c1-33-18-7-4-16(5-8-18)28-26(32)29-17-6-9-22-20(10-17)21-11-19(34-23(14-30)25(21)35-22)12-24(31)27-13-15-2-3-15/h4-10,15,19,21,23,25,30H,2-3,11-14H2,1H3,(H,27,31)(H2,28,29,32)/t19-,21-,23+,25+/m1/s1	SRZDSTZFHOVQBI-ASASOQJESA-N	481.542	COC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)NCC5CC5	C26H31N3O6				lincs	LSM-34330;	;formula	C26H31N3O6
chebi:93096				2-(3,7,11-trimethyldodeca-2,6,10-trienylthio)acetic acid		296.470	GNWWFEVBHYESNK-UHFFFAOYSA-N	C17H28O2S	InChI=1S/C17H28O2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-20-13-17(18)19/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)	CC(=CCCC(=CCCC(=CCSCC(=O)O)C)C)C				lincs	LSM-3398;	;formula	C17H28O2S
chebi:83305				oritavancin bisphosphate		InChI=1S/C86H97Cl3N10O26.2H3O4P/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114;2*1-5(2,3)4/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117);2*(H3,1,2,3,4)/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66-,67+,68-,69+,70+,71-,72+,74+,75-,76-,84-,85-,86-;;/m0../s1	OP(O)(O)=O.OP(O)(O)=O.CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(NCc3ccc(cc3)-c3ccc(Cl)cc3)[C@@H](O)[C@H](C)O1)c(Cl)c2	LY 333328 diphosphate	LY333328 diphosphate	Oritavancin diphosphate	C86H103Cl3N10O34P2	(4''R)-22-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-arabino-hexopyranosyl)-N(3'')-((4'-chloro(1,1'-biphenyl)-4-yl)methyl)vancomycin phosphate(1:2)	Orbactiv	PWTROOMOPLCZHB-BHYQHFGMSA-N	oritavancin phosphate	1989.09100				wikipedia	Oritavancin;	;kegg	D05271;	;formula	C86H103Cl3N10O34P2;	;cas	192564-14-0;	;pmid	20852166;	;reaxys	18507222
chebi:28441		chebi:6400	chebi:21432		alpha-Fuc-(1->4)-[alpha-Fuc-(1->2)-beta-Gal-(1->3)]-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer		Fuc-alpha1->4(Fuc-alpha1->2Gal-beta1->3)GlcNAc-beta1->3LacCer	Leb glycolipid		chebi:24121	chebi:36642		kegg	C06279;	;formula	
chebi:131944				(2E,5E)-tetradecadienoyl-CoA(4-)		(2E,5E)-tetradeca-2,5-dienoyl-coenzyme A(4-)	(2E,5E)-tetradeca-2,5-dienoyl-CoA(4-)	(2E,5E)-tetradecadienoyl-coenzyme A(4-)	JVEFYXPCQBMMAA-DPXGSKNSSA-J	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)/C=C/C/C=C/CCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O	InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,14-15,22-24,28-30,34,45-46H,4-10,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b12-11+,15-14+/t24-,28-,29-,30+,34-/m1/s1	trans,trans-2,5-tetradecadienoyl-CoA(4-)	(2E,5E)-tetradecadienoyl-CoA	969.829	C35H54N7O17P3S	trans,trans-tetradeca-2,5-dienoyl-coenzyme A(4-)	trans,trans-tetradeca-2,5-dienoyl-CoA(4-)		chebi:77330	chebi:83139		pmid	15466478;	;formula	C35H54N7O17P3S
chebi:132979				3-hydroxydecanoate		C(CC(CCCCCCC)O)(=O)[O-]	beta-hydroxycaprate	3-hydroxycaprate	InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/p-1	3-hydroxydecanoate anion	3-hydroxydecanoate	beta-hydroxydecanoate	FYSSBMZUBSBFJL-UHFFFAOYSA-M	187.256	C10H19O3		chebi:59558	chebi:131872	chebi:84196		formula	C10H19O3
chebi:132603				phosphatidylethanolamine 44:12		269.146	PE 44:12	PE(44:12)	Phosphatidylethanolamine(44:12)	[C@@H](COC(=O)*)(COP(OCC[NH3+])(=O)[O-])OC(=O)*	C49H74NO8P		chebi:64612		formula	C49H74NO8P
chebi:87467				prenyl-FMNH2(2-)		prFMNH2	InChI=1S/C22H31N4O9P/c1-10-7-12-16-15(11(10)2)22(3,4)5-6-25(16)17-19(23-21(31)24-20(17)30)26(12)8-13(27)18(29)14(28)9-35-36(32,33)34/h7,13-14,17-18,27-29H,5-6,8-9H2,1-4H3,(H,24,30,31)(H2,32,33,34)/p-2/t13-,14+,17?,18-/m0/s1	Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C3=NC(=O)NC(=O)C3N3CCC(C)(C)c(c1C)c23	LPYXQZQRAPEQHK-YWGCOLQPSA-L	C22H29N4O9P	prenylated FMNH2	prenyl-FMNH2	524.46190	prenylated reduced flavin mononucleotide	1-deoxy-5-O-phosphonato-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,9,10,11,11a-hexahydro-1H,7H-quinolino[1,8-fg]pteridin-7-yl)-D-ribitol				pmid	26083754	26083748;	;formula	C22H29N4O9P
chebi:110649				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		454.563	InChI=1S/C25H34N4O4/c1-17-13-29(14-20-8-10-26-11-9-20)18(2)16-33-23-12-21(27-19(3)30)6-7-22(23)25(31)28(4)15-24(17)32-5/h6-12,17-18,24H,13-16H2,1-5H3,(H,27,30)/t17-,18+,24-/m1/s1	C25H34N4O4	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=NC=C3	BIISFJSDUGYLNA-NXMSCROESA-N		chebi:24995		lincs	LSM-22094;	;formula	C25H34N4O4
chebi:48624				2,6-dichlorobenzoate		InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)/p-1	MRUDNSFOFOQZDA-UHFFFAOYSA-M	190.00292	[O-]C(=O)c1c(Cl)cccc1Cl	2,6-dichlorobenzoate	C7H3Cl2O2		chebi:23133		beilstein	3667228;	;formula	C7H3Cl2O2
chebi:3958				Cularine		InChI=1S/C20H23NO4/c1-21-8-7-12-5-6-15(22-2)20-19(12)14(21)9-13-10-17(23-3)18(24-4)11-16(13)25-20/h5-6,10-11,14H,7-9H2,1-4H3/t14-/m0/s1	Cularine	C20H23NO4	COc1cc2C[C@@H]3N(C)CCc4ccc(OC)c(Oc2cc1OC)c34	DTMXRZMJFCVJQS-AWEZNQCLSA-N	341.402				cas	479-39-0;	;kegg	C09411;	;knapsack	C00001842;	;formula	C20H23NO4
chebi:109558				N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide		InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)	C13H15IN2O2	358.175	FJDDSMSDZHURBJ-UHFFFAOYSA-N	CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)I		chebi:22160		lincs	LSM-20986;	;formula	C13H15IN2O2
chebi:74202				N-tetracosanoyl-4-hydroxy-15-methylhexadecasphinganine		CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	N-tetracosanoyl-4-hydroxy-15-methylhexadecahydrosphingosine	OYQYPMMBJPEZKT-CUVPNIRJSA-N	654.10200	InChI=1S/C41H83NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-40(45)42-38(36-43)41(46)39(44)34-31-28-25-23-22-24-27-30-33-37(2)3/h37-39,41,43-44,46H,4-36H2,1-3H3,(H,42,45)/t38-,39+,41-/m0/s1	C41H83NO4	N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]tetracosanamide		chebi:71234		formula	C41H83NO4
chebi:109339				4-chloro-N-(2-pyridinyl)-1-naphthalenesulfonamide		QOZADSWVTBGRKS-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=CC=C2Cl)S(=O)(=O)NC3=CC=CC=N3	C15H11ClN2O2S	318.780	InChI=1S/C15H11ClN2O2S/c16-13-8-9-14(12-6-2-1-5-11(12)13)21(19,20)18-15-7-3-4-10-17-15/h1-10H,(H,17,18)				lincs	LSM-20737;	;formula	C15H11ClN2O2S
chebi:30058				sodium dicyanoaurate(1-)		LGYSFIGTWNEYKS-UHFFFAOYSA-N	sodium dicyanidoaurate(1-)	271.99120	C2AuN2Na	sodium dicyanidoaurate(I)	sodium dicyanoaurate	Na[Au(CN)2]	[Na+].N#C[Au-]C#N	sodium gold(I) cyanide	sodium bis(cyano-kappaC)aurate(1-)	sodium dicyanoaurate(I)	InChI=1S/2CN.Au.Na/c2*1-2;;/q;;-1;+1				cas	15280-09-8;	;gmelin	1431729;	;formula	C2AuN2Na
chebi:66134				kaempferol 7-O-(2-E-p-coumaroyl-alpha-L-rhamnopyranoside)		InChI=1S/C30H26O12/c1-14-24(35)26(37)29(42-22(34)11-4-15-2-7-17(31)8-3-15)30(39-14)40-19-12-20(33)23-21(13-19)41-28(27(38)25(23)36)16-5-9-18(32)10-6-16/h2-14,24,26,29-33,35,37-38H,1H3/b11-4+/t14-,24-,26+,29+,30-/m0/s1	C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O)c3=O)[C@H](OC(=O)\\C=C\\c2ccc(O)cc2)[C@H](O)[C@H]1O	XUUODWXANHZAFB-OKOXDJDNSA-N	C30H26O12	3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-deoxy-2-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-alpha-L-mannopyranoside	578.52020		chebi:36087		reaxys	15775333;	;formula	C30H26O12;	;pmid	16378372
chebi:36217		chebi:22836	chebi:35462	chebi:41353	chebi:10358		beta-cellobiose		Glcb1-4Glcb	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1	C12H22O11	beta-Cellobiose	GUBGYTABKSRVRQ-QRZGKKJRSA-N	Glcbeta1-4Glcbeta	4-O-beta-D-glucopyranosyl-beta-D-glucopyranose	beta-D-glucosyl-(1->4)-beta-D-glucose	beta-D-Glc-(1->4)-beta-D-Glc	342.29648	1-beta-D-Glucopyranosyl-4-beta-D-glucopyranose	beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	CELLOBIOSE	beta-D-Glcp-(1->4)-beta-D-Glcp		chebi:17057		pdbechem	CBI;	;kegg	C06422	G00289;	;gmelin	1149290;	;formula	342.29648	C12H22O11;	;beilstein	90840;	;pmid	19443021	25568069;	;knapsack	C00001134
chebi:182290		chebi:48239		N,N'-diethylethylenediamine		116.20472	CJKRXEBLWJVYJD-UHFFFAOYSA-N	InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3	1,2-bis(ethylamino)ethane	N,N'-diethyl-1,2-diaminoethane	N,N'-diethylethylenediamine	CCNCCNCC	N,N'-diethylethane-1,2-diamine	N,N'-diethyl-1,2-ethanediamine	3,6-diazaoctane	C6H16N2				cas	111-74-0;	;reaxys	1732916;	;formula	C6H16N2	116.20472
chebi:105376				1,4-dimethyl-6-[[4-(phenylmethyl)-1-piperidinyl]sulfonyl]quinoxaline-2,3-dione		CN1C2=C(C=C(C=C2)S(=O)(=O)N3CCC(CC3)CC4=CC=CC=C4)N(C(=O)C1=O)C	InChI=1S/C22H25N3O4S/c1-23-19-9-8-18(15-20(19)24(2)22(27)21(23)26)30(28,29)25-12-10-17(11-13-25)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3	C22H25N3O4S	IBTKJRKFYXEURN-UHFFFAOYSA-N	427.519				lincs	LSM-16739;	;formula	C22H25N3O4S
chebi:92365				3-oxo-2-phenyl-1,2-benzothiazole-5-carbonitrile		InChI=1S/C14H8N2OS/c15-9-10-6-7-13-12(8-10)14(17)16(18-13)11-4-2-1-3-5-11/h1-8H	252.293	C1=CC=C(C=C1)N2C(=O)C3=C(S2)C=CC(=C3)C#N	C14H8N2OS	XQEDKYZZOOXEPS-UHFFFAOYSA-N				lincs	LSM-2448;	;formula	C14H8N2OS
chebi:123175				2-chloro-4-[5-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-furanyl]benzoic acid		450.829	SJUSNSIEIKNHNB-UHFFFAOYSA-N	InChI=1S/C23H15ClN2O6/c1-12-2-5-14(6-3-12)26-21(28)17(20(27)25-23(26)31)11-15-7-9-19(32-15)13-4-8-16(22(29)30)18(24)10-13/h2-11H,1H3,(H,29,30)(H,25,27,31)	CC1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)C4=CC(=C(C=C4)C(=O)O)Cl)C(=O)NC2=O	C23H15ClN2O6		chebi:22723		lincs	LSM-34617;	;formula	C23H15ClN2O6
chebi:83503				neotame		378.46260	InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1	HLIAVLHNDJUHFG-HOTGVXAUSA-N	C20H30N2O5	N-[N-(3,3-dimethylbutyl)-L-alpha-aspartyl]-L-phenylalanine methyl ester	COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NCCC(C)(C)C	methyl N-(3,3-dimethylbutyl)-L-alpha-aspartyl-L-phenylalaninate		chebi:46761		wikipedia	Neotame;	;hmdb	HMDB34566;	;formula	C20H30N2O5;	;cas	165450-17-9;	;pmid	25216979	23595253	24612793;	;reaxys	8352678
chebi:86968				ceramide phosphoethanolamine (38:2)		PE-Cer(38:2)	C40H79N2O6P	714.5676	NCCOP(O)(=O)OC[C@H](NC([*])=O)[C@H](O)[*]		chebi:73204		pmid	25502724;	;formula	C40H79N2O6P
chebi:97104				LSM-8483		NFYJHTUTLOTQBL-AZOUXBGGSA-N	445.511	C26H27N3O4	InChI=1S/C26H27N3O4/c1-28-22-14-29-21(13-12-19(26(29)32)16-8-10-18(33-2)11-9-16)24(28)23(20(22)15-30)25(31)27-17-6-4-3-5-7-17/h3-13,20,22-24,30H,14-15H2,1-2H3,(H,27,31)/t20-,22-,23+,24+/m1/s1	CN1[C@@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)OC)[C@H]1[C@H]([C@@H]2CO)C(=O)NC5=CC=CC=C5				lincs	LSM-8483;	;formula	C26H27N3O4
chebi:98601				LSM-9980		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)N[C@@H](C)C4=CC=CC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	C35H42N4O4	WVFRUYXRTWIHMU-QNBZCSHPSA-N	InChI=1S/C35H42N4O4/c1-23-19-39(24(2)21-40)34(41)33-32(29-17-11-12-18-30(29)38(33)5)28-16-10-9-15-27(28)22-43-31(23)20-37(4)35(42)36-25(3)26-13-7-6-8-14-26/h6-18,23-25,31,40H,19-22H2,1-5H3,(H,36,42)/t23-,24-,25-,31+/m0/s1	582.734		chebi:46867		lincs	LSM-9980;	;formula	C35H42N4O4
chebi:98026				LSM-9405		InChI=1S/C29H36N4O5/c1-18-14-33(19(2)16-34)28(35)25-13-9-8-12-24(25)23-11-7-6-10-22(23)17-37-26(18)15-32(5)29(36)30-27-20(3)31-38-21(27)4/h6-13,18-19,26,34H,14-17H2,1-5H3,(H,30,36)/t18-,19-,26+/m1/s1	SNXQORXMPHKSCQ-UDCNLSRBSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=C(ON=C4C)C)[C@H](C)CO	C29H36N4O5	520.621				lincs	LSM-9405;	;formula	C29H36N4O5
chebi:93537				1H-imidazole-5-carboxylic acid 4-[[5-(1-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester		C20H14N4O3S	WXPWXVFSLOPCOW-UHFFFAOYSA-N	C1=CC=C2C(=C1)C=CC=C2C3=NN=C(O3)SCC#CCOC(=O)C4=CN=CN4	InChI=1S/C20H14N4O3S/c25-19(17-12-21-13-22-17)26-10-3-4-11-28-20-24-23-18(27-20)16-9-5-7-14-6-1-2-8-15(14)16/h1-2,5-9,12-13H,10-11H2,(H,21,22)	390.417				lincs	LSM-3968;	;formula	C20H14N4O3S
chebi:108523				4-methoxy-N-[4-[[(1-oxopropylamino)-sulfanylidenemethyl]amino]phenyl]benzamide		PDVUQZUQFIWMBC-UHFFFAOYSA-N	C18H19N3O3S	InChI=1S/C18H19N3O3S/c1-3-16(22)21-18(25)20-14-8-6-13(7-9-14)19-17(23)12-4-10-15(24-2)11-5-12/h4-11H,3H2,1-2H3,(H,19,23)(H2,20,21,22,25)	357.429	CCC(=O)NC(=S)NC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)OC		chebi:22702		lincs	LSM-19898;	;formula	C18H19N3O3S
chebi:126120				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		SFUGSXPFEQWGAS-UMDYSXRGSA-N	C33H47N5O9S2	InChI=1S/C33H47N5O9S2/c1-23-18-38(24(2)21-39)33(40)29-17-26(35-48(41,42)32-20-36(4)22-34-32)10-15-30(29)47-25(3)9-7-8-16-46-31(23)19-37(5)49(43,44)28-13-11-27(45-6)12-14-28/h10-15,17,20,22-25,31,35,39H,7-9,16,18-19,21H2,1-6H3/t23-,24+,25+,31-/m0/s1	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC	721.888		chebi:24995		lincs	LSM-37687;	;formula	C33H47N5O9S2
chebi:112710				2-[[(3-methoxyanilino)-oxomethyl]-[(3-methyl-2-thiophenyl)methyl]amino]acetic acid ethyl ester		C18H22N2O4S	InChI=1S/C18H22N2O4S/c1-4-24-17(21)12-20(11-16-13(2)8-9-25-16)18(22)19-14-6-5-7-15(10-14)23-3/h5-10H,4,11-12H2,1-3H3,(H,19,22)	362.445	GHYGOOADYJZDTK-UHFFFAOYSA-N	CCOC(=O)CN(CC1=C(C=CS1)C)C(=O)NC2=CC(=CC=C2)OC		chebi:46874		lincs	LSM-24120;	;formula	C18H22N2O4S
chebi:20400				4-hydroxybutanal		4-hydroxybutanal		chebi:24682		um-bbd_compid	c0021
chebi:89959				TG(16:1(9Z)/18:0/18:1(9Z))[iso6]		TAG(16:1/18:0/18:1)	Triacylglycerol	1-Palmitoleoyl-2-stearoyl-3-oleoyl-glycerol	Tracylglycerol(16:1/18:0/18:1)	TAG(52:2)	TAG(16:1n7/18:0/18:1n9)	TG(52:2)	Tracylglycerol(52:2)	859.397	TG(16:1n7/18:0/18:1n9)	O(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCC	TG(16:1w7/18:0/18:1w9)	TAG(16:1w7/18:0/18:1w9)	Tracylglycerol(16:1w7/18:0/18:1w9)	InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h21,24-25,27,52H,4-20,22-23,26,28-51H2,1-3H3/b24-21-,27-25-/t52-/m1/s1	SZXNLYZNXCGSMY-JWVPJFKJSA-N	(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propyl (9Z)-octadec-9-enoate	Tracylglycerol(16:1n7/18:0/18:1n9)	Triglyceride	TG(16:1/18:0/18:1)	C55H102O6		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05423;	;metacyc	Triacylglycerols;	;formula	C55H102O6;	;pmid	20671299
chebi:118116				2-[(2R,3S,6S)-3-[[(cyclohexylamino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(phenylmethyl)acetamide		C1CCC(CC1)NC(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC=CC=C3	InChI=1S/C22H31N3O4/c26-15-20-19(25-22(28)24-17-9-5-2-6-10-17)12-11-18(29-20)13-21(27)23-14-16-7-3-1-4-8-16/h1,3-4,7-8,11-12,17-20,26H,2,5-6,9-10,13-15H2,(H,23,27)(H2,24,25,28)/t18-,19+,20+/m1/s1	401.500	HHODKCKBDGVCKH-AABGKKOBSA-N	C22H31N3O4				lincs	LSM-29565;	;formula	C22H31N3O4
chebi:120568				5-chloro-4-[2-[(3-methyl-2-thiophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one		InChI=1S/C10H9ClN4OS/c1-6-2-3-17-8(6)5-13-14-7-4-12-15-10(16)9(7)11/h2-5H,1H3,(H2,14,15,16)	CC1=C(SC=C1)C=NNC2=C(C(=O)NN=C2)Cl	JCNJPGWVPZKTDO-UHFFFAOYSA-N	C10H9ClN4OS	268.724				lincs	LSM-32011;	;formula	C10H9ClN4OS
chebi:58375				trans-4-hydroxy-L-proline zwitterion		InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1	131.12990	C5H9NO3	O[C@H]1C[NH2+][C@@H](C1)C([O-])=O	trans-4-hydroxy-L-proline	(2S,4R)-4-hydroxypyrrolidinium-2-carboxylate	hydroxyproline zwitterion	PMMYEEVYMWASQN-DMTCNVIQSA-N		chebi:59869		formula	C5H9NO3
chebi:75661				(-)-epicatechin-(4alpha->8)-(-)-epicatechin		O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	(2R,2'R,3R,3'R,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol	XFZJEEAOWLFHDH-DNQXJSMESA-N	C30H26O12	578.52020	InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27-,28-,29-/m1/s1				reaxys	6049629;	;formula	C30H26O12
chebi:122288				1-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propylurea		354.445	CCCNC(=O)N[C@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)N2CCN(CC2)C	AVCGIXMUPLIHTE-QLFBSQMISA-N	InChI=1S/C17H30N4O4/c1-3-6-18-17(24)19-14-5-4-13(25-15(14)12-22)11-16(23)21-9-7-20(2)8-10-21/h4-5,13-15,22H,3,6-12H2,1-2H3,(H2,18,19,24)/t13-,14+,15-/m1/s1	C17H30N4O4				lincs	LSM-33731;	;formula	C17H30N4O4
chebi:130378				N-[[(2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylacetamide		InChI=1S/C24H34N2O2/c1-17(28)25(2)15-22-24(23(16-27)26(22)14-18-8-9-18)21-12-10-20(11-13-21)19-6-4-3-5-7-19/h6,10-13,18,22-24,27H,3-5,7-9,14-16H2,1-2H3/t22-,23-,24-/m1/s1	C24H34N2O2	RMSBTBYDSRQQAX-WXFUMESZSA-N	382.540	CC(=O)N(C)C[C@@H]1[C@H]([C@H](N1CC2CC2)CO)C3=CC=C(C=C3)C4=CCCCC4				lincs	LSM-41927;	;formula	C24H34N2O2
chebi:53430				poly(alpha-methylstyrene)		(C9H10)n	PAMS	poly(alpha-methyl styrene)	PMS	poly(1-methyl-1-phenylethylene)				formula	(C9H10)n
chebi:96217				N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide		C27H33FN2O5S	KAJKYFHMOFZFFV-CEYNDMKZSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@H](C)CO	516.627	InChI=1S/C27H33FN2O5S/c1-18-15-30(19(2)17-31)36(33,34)26-13-10-22(20-6-4-5-7-20)14-24(26)35-25(18)16-29(3)27(32)21-8-11-23(28)12-9-21/h6,8-14,18-19,25,31H,4-5,7,15-17H2,1-3H3/t18-,19+,25-/m0/s1				lincs	LSM-7596;	;formula	C27H33FN2O5S
chebi:93650				4-(2,6-difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine		InChI=1S/C19H19F2NO6S2/c20-15-2-1-3-16(21)19(15)29(23,24)13-6-8-22(9-7-13)30(25,26)14-4-5-17-18(12-14)28-11-10-27-17/h1-5,12-13H,6-11H2	C1CN(CCC1S(=O)(=O)C2=C(C=CC=C2F)F)S(=O)(=O)C3=CC4=C(C=C3)OCCO4	459.487	C19H19F2NO6S2	NXEHFHDFBNFPHZ-UHFFFAOYSA-N				lincs	LSM-4120;	;formula	C19H19F2NO6S2
chebi:113059				N-[2-(3-methyl-1-oxobutyl)-3-oxo-1,2,4-thiadiazol-5-yl]benzamide		C14H15N3O3S	CC(C)CC(=O)N1C(=O)N=C(S1)NC(=O)C2=CC=CC=C2	305.354	InChI=1S/C14H15N3O3S/c1-9(2)8-11(18)17-14(20)16-13(21-17)15-12(19)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,16,19,20)	BBJHCWYVJLCXTK-UHFFFAOYSA-N		chebi:22702		lincs	LSM-24469;	;formula	C14H15N3O3S
chebi:129234				[(1S)-1'-(cyclopropylmethyl)-2-[(2-fluorophenyl)methyl]-7-methoxy-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)CC5CC5)CC6=CC=CC=C6F)CO	JMZBJDDNBVRKTA-HSZRJFAPSA-N	InChI=1S/C26H30FN3O2/c1-32-19-8-9-20-22(10-19)28-25-23(13-31)30(12-18-4-2-3-5-21(18)27)16-26(24(20)25)14-29(15-26)11-17-6-7-17/h2-5,8-10,17,23,28,31H,6-7,11-16H2,1H3/t23-/m1/s1	C26H30FN3O2	435.535				lincs	LSM-40785;	;formula	C26H30FN3O2
chebi:89853				1,3-Dimethoxybenzene		m-Dimethoxybenzene	C8H10O2	Dimethylresorcinol	DPZNOMCNRMUKPS-UHFFFAOYSA-N	Dimethyl resorcinol	138.164	Butyl ricinoleate	InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3	m-Methoxyanisole	m-Dimethoxy-Benzene	3-Methoxyanisole	1,3-dimethoxybenzene	Resorcinol dimethyl ether	O(C)C1=CC=CC(OC)=C1		chebi:51683		cas	151-10-0;	;hmdb	HMDB29672;	;pmid	17314143;	;formula	C8H10O2
chebi:96522				(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC=C3)[C@H](C)CO)C	411.538	InChI=1S/C24H33N3O3/c1-5-11-26(4)15-22-17(2)14-27(18(3)16-28)24(29)21-12-20(13-25-23(21)30-22)19-9-7-6-8-10-19/h6-10,12-13,17-18,22,28H,5,11,14-16H2,1-4H3/t17-,18-,22-/m1/s1	SVKJOHOIDWZOJW-JBYIUTFZSA-N	C24H33N3O3				lincs	LSM-7901;	;formula	C24H33N3O3
chebi:76485				(R)-3-hydroxymelissoyl-CoA		3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxytriacontanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	OOHJFDLXKWKOIL-YRELWKTGSA-N	CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C51H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h37-40,44-46,50,59,62-63H,4-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/t39-,40-,44-,45-,46+,50-/m1/s1	(R)-3-hydroxytriacontanoyl-CoA	(R)-3-hydroxytriacontanoyl-coenzyme A	1218.31400	(R)-3-hydroxymelissoyl-coenzyme A	C51H94N7O18P3S		chebi:15456	chebi:61910	chebi:20060		formula	C51H94N7O18P3S
chebi:94505				5-fluoro-N-hexyl-2,4-dioxo-1-pyrimidinecarboxamide		C11H16FN3O3	InChI=1S/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)	CCCCCCNC(=O)N1C=C(C(=O)NC1=O)F	257.262	AOCCBINRVIKJHY-UHFFFAOYSA-N				lincs	LSM-5293;	;formula	C11H16FN3O3
chebi:124463				1-cyclohexyl-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO	C29H41N5O4	InChI=1S/C29H41N5O4/c1-20-16-34(21(2)19-35)28(36)25-15-24(32-29(37)31-23-7-5-4-6-8-23)9-10-26(25)38-27(20)18-33(3)17-22-11-13-30-14-12-22/h9-15,20-21,23,27,35H,4-8,16-19H2,1-3H3,(H2,31,32,37)/t20-,21+,27+/m1/s1	523.668	YVEASBWYPHDRCF-BUEREQSYSA-N		chebi:35618		lincs	LSM-35905;	;formula	C29H41N5O4
chebi:89898				3,4-Methyleneadipic acid		C8H10O4	170.163	3,4-dimethylidenehexanedioic acid	ZPWVTTHIHKYUQK-UHFFFAOYSA-N	InChI=1S/C8H10O4/c1-5(3-7(9)10)6(2)4-8(11)12/h1-4H2,(H,9,10)(H,11,12)	OC(=O)CC(=C)C(=C)CC(O)=O		chebi:35819		hmdb	HMDB59756;	;pmid	2338430;	;formula	C8H10O4
chebi:115378				2-chloro-N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		HHYKIZYLLRVKIM-QYWGDWMGSA-N	C23H30ClN3O5S	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-20-11-17(26-33(29,30)22-8-6-5-7-19(22)24)9-10-18(20)23(28)27(3)13-21(15)31-4/h5-11,15-16,21,25-26H,12-14H2,1-4H3/t15-,16-,21-/m0/s1	496.021		chebi:24995		lincs	LSM-26835;	;formula	C23H30ClN3O5S
chebi:125878				(2S)-2-[(4R,5R)-8-(1-cyclohexenyl)-5-[[cyclopentylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4CCCC4)[C@@H](C)CO	InChI=1S/C27H42N2O4S/c1-20-16-29(21(2)19-30)34(31,32)27-14-13-24(23-11-5-4-6-12-23)15-25(27)33-26(20)18-28(3)17-22-9-7-8-10-22/h11,13-15,20-22,26,30H,4-10,12,16-19H2,1-3H3/t20-,21+,26+/m1/s1	C27H42N2O4S	490.700	HXWMLPVQOJFMRY-SWYRRKHMSA-N		chebi:35618		lincs	LSM-37445;	;formula	C27H42N2O4S
chebi:3418				Carinatine		Carinatine	TZJUAPRPYXCUDU-GLZXHMCRSA-N	C17H21NO4	303.354	COc1cc2CN3CCC4=C[C@H](CO)[C@@H](O)[C@H]([C@H]34)c2cc1O	InChI=1S/C17H21NO4/c1-22-14-5-10-7-18-3-2-9-4-11(8-19)17(21)15(16(9)18)12(10)6-13(14)20/h4-6,11,15-17,19-21H,2-3,7-8H2,1H3/t11-,15+,16-,17-/m1/s1				cas	64937-89-9;	;kegg	C08523;	;knapsack	C00001567;	;formula	C17H21NO4
chebi:127165				[(1S)-2-(cyclopropylmethyl)-1'-[(2,5-difluorophenyl)methyl]-7-methoxy-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		C26H29F2N3O2	InChI=1S/C26H29F2N3O2/c1-33-19-5-6-20-22(9-19)29-25-23(12-32)31(10-16-2-3-16)15-26(24(20)25)13-30(14-26)11-17-8-18(27)4-7-21(17)28/h4-9,16,23,29,32H,2-3,10-15H2,1H3/t23-/m1/s1	JDIQGVGSGGZIBV-HSZRJFAPSA-N	453.525	COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)CC5=C(C=CC(=C5)F)F)CC6CC6)CO				lincs	LSM-38726;	;formula	C26H29F2N3O2
chebi:118716				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3-oxanyl]propanamide		InChI=1S/C18H33N3O4/c1-2-17(23)20-15-7-6-14(25-16(15)13-22)12-18(24)19-8-11-21-9-4-3-5-10-21/h14-16,22H,2-13H2,1H3,(H,19,24)(H,20,23)/t14-,15-,16-/m0/s1	355.473	FOYMHNRGVNUWHD-JYJNAYRXSA-N	CCC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CC(=O)NCCN2CCCCC2	C18H33N3O4				lincs	LSM-30165;	;formula	C18H33N3O4
chebi:109536				N-(2-hydroxyethyl)docosa-7,10,13,16-tetraenamide		C24H41NO2	InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H2,1H3,(H,25,27)	CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCO	375.589	FMVHVRYFQIXOAF-UHFFFAOYSA-N		chebi:52640		lincs	LSM-20938;	;formula	C24H41NO2
chebi:102732				2-[(2S,3R,6S)-3-[(2-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(4-morpholinyl)propyl]acetamide		InChI=1S/C21H30FN3O6S/c22-17-4-1-2-5-20(17)32(28,29)24-18-7-6-16(31-19(18)15-26)14-21(27)23-8-3-9-25-10-12-30-13-11-25/h1-2,4-7,16,18-19,24,26H,3,8-15H2,(H,23,27)/t16-,18-,19-/m1/s1	C21H30FN3O6S	C1COCCN1CCCNC(=O)C[C@H]2C=C[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3F	471.545	XLDWFJCTUAPIOT-BHIYHBOVSA-N		chebi:35358		lincs	LSM-14078;	;formula	C21H30FN3O6S
chebi:7500				neocarlinoside		580.49150	XBGYTZHKGMCEGE-LQYCTPBQSA-N	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1	InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25+,26-/m0/s1	C26H28O15				kegg	C10109;	;hmdb	HMDB37408;	;formula	C26H28O15;	;lipid_maps_instance	LMPK12110490;	;cas	83151-89-7;	;pmid	24310066;	;knapsack	C00006188;	;reaxys	6563442
chebi:122286				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3-oxanyl]-4-oxanecarboxamide		BGYIYMFDHNUKRK-HZSPNIEDSA-N	383.464	C17H25N3O5S	InChI=1S/C17H25N3O5S/c21-10-14-13(19-16(23)11-3-6-24-7-4-11)2-1-12(25-14)9-15(22)20-17-18-5-8-26-17/h5,8,11-14,21H,1-4,6-7,9-10H2,(H,19,23)(H,18,20,22)/t12-,13+,14-/m1/s1	C1C[C@@H]([C@H](O[C@H]1CC(=O)NC2=NC=CS2)CO)NC(=O)C3CCOCC3				lincs	LSM-33729;	;formula	C17H25N3O5S
chebi:88012				ethyl violet cation		C1(=C(C2=CC=C(C=C2)N(CC)CC)C3=CC=C(C=C3)N(CC)CC)C=CC(=[N+](CC)CC)C=C1	C31H42N3	4-{bis[4-(diethylamino)phenyl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium	456.686	VYYRJGKHDDYUGK-UHFFFAOYSA-N	ethyl violet carbocation	ethyl violet(1+)	InChI=1S/C31H42N3/c1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6/h13-24H,7-12H2,1-6H3/q+1				reaxys	3915490;	;formula	C31H42N3
chebi:125484				5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-N-(1-piperidinyl)-3-pyrazolecarboxamide		522.265	InChI=1S/C23H23BrCl2N4O/c1-2-18-21(23(31)28-29-12-4-3-5-13-29)27-30(20-11-10-17(25)14-19(20)26)22(18)15-6-8-16(24)9-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)	CCC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Br	C23H23BrCl2N4O	HMXDWDSNPRNUKI-UHFFFAOYSA-N				lincs	LSM-36982;	;formula	C23H23BrCl2N4O
chebi:73165				elf18		AcSKEKFERTKPHVNVGTIG	InChI=1S/C91H149N27O28/c1-10-48(6)72(86(142)101-43-69(129)130)116-89(145)73(49(7)120)113-66(124)42-100-85(141)70(46(2)3)114-82(138)62(40-65(95)123)112-87(143)71(47(4)5)115-81(137)61(39-53-41-98-45-102-53)111-84(140)64-28-21-37-118(64)90(146)59(26-16-19-35-94)109-88(144)74(50(8)121)117-79(135)56(27-20-36-99-91(96)97)105-78(134)58(30-32-68(127)128)108-80(136)60(38-52-22-12-11-13-23-52)110-76(132)55(25-15-18-34-93)104-77(133)57(29-31-67(125)126)107-75(131)54(24-14-17-33-92)106-83(139)63(44-119)103-51(9)122/h11-13,22-23,41,45-50,54-64,70-74,119-121H,10,14-21,24-40,42-44,92-94H2,1-9H3,(H2,95,123)(H,98,102)(H,100,141)(H,101,142)(H,103,122)(H,104,133)(H,105,134)(H,106,139)(H,107,131)(H,108,136)(H,109,144)(H,110,132)(H,111,140)(H,112,143)(H,113,124)(H,114,138)(H,115,137)(H,116,145)(H,117,135)(H,125,126)(H,127,128)(H,129,130)(H4,96,97,99)/t48-,49+,50+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,70-,71-,72-,73-,74-/m0/s1	Ac-Ser-Lys-Glu-Lys-Phe-Glu-Arg-Thr-Lys-Pro-His-Val-Asn-Val-Gly-Thr-Ile-Gly	C91H149N27O28	N-acetyl-L-seryl-L-lysyl-L-alpha-glutamyl-L-lysyl-L-phenylalanyl-L-alpha-glutamyl-L-arginyl-L-threonyl-L-lysyl-L-prolyl-L-histidyl-L-valyl-L-asparaginyl-L-valylglycyl-L-threonyl-L-isoleucylglycine	ZRPZZJCWIPRUMJ-BEVCUQGISA-N	2069.32090	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)C(=O)NCC(O)=O		chebi:15841		pmid	22899057	15548740	20410299	23560104;	;formula	C91H149N27O28;	;reaxys	21212151
chebi:111549				N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide		C32H44N4O7	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	NYPOLWMMHTZHKU-ZTNZZFSWSA-N	InChI=1S/C32H44N4O7/c1-22-17-36(23(2)20-37)32(39)16-25-15-26(33-31(38)8-9-35-10-12-40-13-11-35)5-7-27(25)43-30(22)19-34(3)18-24-4-6-28-29(14-24)42-21-41-28/h4-7,14-15,22-23,30,37H,8-13,16-21H2,1-3H3,(H,33,38)/t22-,23-,30+/m0/s1	596.716				lincs	LSM-22963;	;formula	C32H44N4O7
chebi:94840				N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine		C36H44N4S2	596.895	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C.CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C	InChI=1S/2C18H22N2S/c2*1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h2*4-11,14H,12-13H2,1-3H3	QVKSGMJGGSXIQM-UHFFFAOYSA-N				lincs	LSM-6055;	;formula	C36H44N4S2
chebi:111137				1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		InChI=1S/C30H47N5O6/c1-19-16-35(20(2)18-36)29(37)25-15-24(33(6)7)12-13-26(25)40-21(3)11-9-10-14-39-27(19)17-34(8)30(38)31-28-22(4)32-41-23(28)5/h12-13,15,19-21,27,36H,9-11,14,16-18H2,1-8H3,(H,31,38)/t19-,20+,21-,27+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C	AQPDNHSQVUKPGE-RBZJZWSTSA-N	573.725	C30H47N5O6		chebi:24995		lincs	LSM-22580;	;formula	C30H47N5O6
chebi:124897				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	595.689	GERLECOIYRNVRK-MKGJDZFWSA-N	C34H37N5O5	InChI=1S/C34H37N5O5/c1-23-19-39(24(2)22-40)34(42)28-10-7-11-29(37-33(41)30-18-35-16-17-36-30)32(28)44-31(23)21-38(3)20-25-12-14-27(15-13-25)43-26-8-5-4-6-9-26/h4-18,23-24,31,40H,19-22H2,1-3H3,(H,37,41)/t23-,24-,31-/m0/s1		chebi:35618		lincs	LSM-36339;	;formula	C34H37N5O5
chebi:105718				[2-(3,4-dimethylphenyl)-4-quinolinyl]-(1-piperidinyl)methanone		CC1=C(C=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CCCCC4)C	CGPOPEFAVJUOPY-UHFFFAOYSA-N	InChI=1S/C23H24N2O/c1-16-10-11-18(14-17(16)2)22-15-20(19-8-4-5-9-21(19)24-22)23(26)25-12-6-3-7-13-25/h4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3	C23H24N2O	344.450				lincs	LSM-17080;	;formula	C23H24N2O
chebi:58532				precorrin-6Y(6-)		NWRSYSRVTYBWJV-WFECKALKSA-H	precorrin-6B	C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(/C=C4\\[NH2+][C@@](C)([C@@H]5N=C(\\C=C([NH2+]1)\\C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=N3	890.88500	C44H50N4O16	InChI=1S/C44H56N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h16-17,23,25,39,47-48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-6/b26-16-,27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1		chebi:59140		formula	C44H50N4O16
chebi:80732				Panaxytriol		C17H26O3	RDIMTXDFGHNINN-BRWVUGGUSA-N	InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3/t15-,16-,17-/m1/s1	278.38650	CCCCCCC[C@@H](O)[C@H](O)CC#CC#C[C@H](O)C=C		chebi:17135		cas	87005-03-6;	;kegg	C16792;	;knapsack	C00030923;	;formula	C17H26O3
chebi:57978				2-hydroxy-3-oxopropanoate		2-hydroxy-3-oxopropanoate	2-hydroxy-3-oxopropanoate anion	C3H3O4	103.05350	InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)/p-1	[H]C(=O)C(O)C([O-])=O	2-hydroxy-3-oxopropanoate(1-)	QWBAFPFNGRFSFB-UHFFFAOYSA-M		chebi:35973	chebi:36059		formula	C3H3O4
chebi:93326				N4,N6-dicyclopentyl-2-(methylthio)-5-nitropyrimidine-4,6-diamine		CSC1=NC(=C(C(=N1)NC2CCCC2)[N+](=O)[O-])NC3CCCC3	InChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19)	C15H23N5O2S	GSGVDKOCBKBMGG-UHFFFAOYSA-N	337.442		chebi:35683		lincs	LSM-3686;	;formula	C15H23N5O2S
chebi:128569				N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-methoxyacetamide		COCC(=O)NC[C@@H]1[C@H]([C@@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3	C21H24N2O4	InChI=1S/C21H24N2O4/c1-27-14-19(25)22-12-17-20(15-8-4-2-5-9-15)18(13-24)23(17)21(26)16-10-6-3-7-11-16/h2-11,17-18,20,24H,12-14H2,1H3,(H,22,25)/t17-,18+,20-/m1/s1	HYTBDRSJFLLOBU-WSTZPKSXSA-N	368.427				lincs	LSM-40123;	;formula	C21H24N2O4
chebi:102406				N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N,4-dimethylbenzenesulfonamide		483.066	OWPXWWCVMFAFIQ-ROKPMTFOSA-N	InChI=1S/C24H35ClN2O4S/c1-18-10-12-22(13-11-18)32(29,30)26(4)16-24(31-5)19(2)14-27(20(3)17-28)15-21-8-6-7-9-23(21)25/h6-13,19-20,24,28H,14-17H2,1-5H3/t19-,20+,24-/m0/s1	C24H35ClN2O4S	CC1=CC=C(C=C1)S(=O)(=O)N(C)C[C@@H]([C@@H](C)CN(CC2=CC=CC=C2Cl)[C@H](C)CO)OC		chebi:35358		lincs	LSM-13757;	;formula	C24H35ClN2O4S
chebi:4967				Fagaridine		Fagaridine	C20H16NO4	InChI=1S/C20H15NO4/c1-21-9-15-12(5-6-16(23-2)20(15)22)13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21/h3-9H,10H2,1-2H3/p+1	COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1O	RSCIYYHIBVZXDI-UHFFFAOYSA-O	334.346				cas	51059-64-4;	;kegg	C09430;	;knapsack	C00001856;	;formula	C20H16NO4
chebi:110423				clodronic acid		acido clodronico	(dichloromethylene)bisphosphonic acid	clodronic acid	acide clodronique	(Dichloro-phosphono-methyl)-phosphonic acid	CH4Cl2O6P2	ACSIXWWBWUQEHA-UHFFFAOYSA-N	clodronsaeure	dichloromethylene-1,1-bisphosphonic acid	OP(O)(=O)C(Cl)(Cl)P(O)(O)=O	dichloromethylidene diphosphonate	dichloromethylene-1,1-diphosphonic acid	InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)	(dichloromethanediyl)bis(phosphonic acid)	244.89200	(dichloromethylene)diphosphonic acid	acidum clodronicum	clodronate		chebi:77383		beilstein	1876367;	;lincs	LSM-5802;	;kegg	D03545;	;formula	CH4Cl2O6P2;	;patent	BE672205;	;cas	10596-23-3;	;drugbank	DB00720;	;pmid	7818726	15658873	8421279
chebi:124917				1-[5-bromo-4-methyl-2-[[(2S)-2-morpholinyl]methoxy]phenyl]-3-(5-methyl-2-pyrazinyl)urea		436.303	CC1=CC(=C(C=C1Br)NC(=O)NC2=NC=C(N=C2)C)OC[C@@H]3CNCCO3	C18H22BrN5O3	SYYBDNPGDKKJDU-ZDUSSCGKSA-N	InChI=1S/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t13-/m0/s1				lincs	LSM-36359;	;formula	C18H22BrN5O3
chebi:114760				3-[(2-methoxyphenyl)methyl]imidazo[4,5-b]pyridine		C14H13N3O	COC1=CC=CC=C1CN2C=NC3=C2N=CC=C3	InChI=1S/C14H13N3O/c1-18-13-7-3-2-5-11(13)9-17-10-16-12-6-4-8-15-14(12)17/h2-8,10H,9H2,1H3	QWDUXZVXSWTBGA-UHFFFAOYSA-N	239.273				lincs	LSM-26222;	;formula	C14H13N3O
chebi:108238				1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,4-difluorophenyl)urea		InChI=1S/C15H12F4N2O2/c1-8-2-4-12(13(6-8)23-14(18)19)21-15(22)20-11-5-3-9(16)7-10(11)17/h2-7,14H,1H3,(H2,20,21,22)	ZNQDIRRWCMWISP-UHFFFAOYSA-N	328.262	CC1=CC(=C(C=C1)NC(=O)NC2=C(C=C(C=C2)F)F)OC(F)F	C15H12F4N2O2				lincs	LSM-19615;	;formula	C15H12F4N2O2
chebi:83596				(S)-eberconazole(1+)		InChI=1S/C18H14Cl2N2/c19-14-9-13-6-5-12-3-1-2-4-15(12)18(17(13)16(20)10-14)22-8-7-21-11-22/h1-4,7-11,18H,5-6H2/p+1/t18-/m0/s1	(S)-eberconazole cation	MPTJIDOGFUQSQH-SFHVURJKSA-O	[H+].Clc1cc(Cl)c2[C@H](c3ccccc3CCc2c1)n1ccnc1	330.23100	C18H15Cl2N2				formula	C18H15Cl2N2
chebi:46471				(3R)-8-cyclopropyl-6-(morpholin-4-ylmethyl)-7-(1-naphthylmethyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid		(3R)-8-cyclopropyl-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid	476.58830	C27H28N2O4S	InChI=1S/C27H28N2O4S/c30-25-22(15-28-10-12-33-13-11-28)21(14-19-6-3-5-17-4-1-2-7-20(17)19)24(18-8-9-18)26-29(25)23(16-34-26)27(31)32/h1-7,18,23H,8-16H2,(H,31,32)/t23-/m0/s1	QFNHKTSOHATKEL-QHCPKHFHSA-N	[H]OC(=O)[C@@]1([H])n2c(SC1([H])[H])c(c(c(c2=O)C([H])([H])N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c2c([H])c([H])c([H])c([H])c12)C1([H])C([H])([H])C1([H])[H]	(3R)-8-CYCLOPROPYL-6-(MORPHOLIN-4-YLMETHYL)-7-(1-NAPHTHYLMETHYL)-5-OXO-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID		chebi:25384		pdbechem	XC2;	;formula	C27H28N2O4S
chebi:96201				3-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]benzonitrile		C26H33N3O4S	483.625	InChI=1S/C26H33N3O4S/c1-18-14-29(19(2)17-30)34(31,32)26-10-9-23(22-6-4-5-21(11-22)13-27)12-24(26)33-25(18)16-28(3)15-20-7-8-20/h4-6,9-12,18-20,25,30H,7-8,14-17H2,1-3H3/t18-,19+,25-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO	PCKDIUISIKHUJW-HHJKRLRDSA-N		chebi:18379		lincs	LSM-7580;	;formula	C26H33N3O4S
chebi:92730				5-(2-furanyl)-7-[4-(3-furanylmethyl)-1-piperazinyl]-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine		DJLHRZNYEFTLQE-UHFFFAOYSA-N	439.510	C26H25N5O2	InChI=1S/C26H25N5O2/c1-19-4-6-21(7-5-19)22-15-25-27-23(24-3-2-13-33-24)16-26(31(25)28-22)30-11-9-29(10-12-30)17-20-8-14-32-18-20/h2-8,13-16,18H,9-12,17H2,1H3	CC1=CC=C(C=C1)C2=NN3C(=C2)N=C(C=C3N4CCN(CC4)CC5=COC=C5)C6=CC=CO6				lincs	LSM-2919;	;formula	C26H25N5O2
chebi:124806				1-[[(2S,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea		473.566	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)C(=O)NC3=C(ON=C3C)C)[C@@H](C)CO	C24H35N5O5	ABTIQNBQOPCZIO-LRAJWGHMSA-N	InChI=1S/C24H35N5O5/c1-14-11-29(15(2)13-30)23(31)19-10-18(27(5)6)8-9-20(19)33-21(14)12-28(7)24(32)25-22-16(3)26-34-17(22)4/h8-10,14-15,21,30H,11-13H2,1-7H3,(H,25,32)/t14-,15+,21-/m1/s1		chebi:23665		lincs	LSM-36248;	;formula	C24H35N5O5
chebi:93138				[5-[4-[(5-methyl-2-furanyl)methylamino]-6-quinazolinyl]-2-furanyl]methanol		InChI=1S/C19H17N3O3/c1-12-2-4-14(24-12)9-20-19-16-8-13(3-6-17(16)21-11-22-19)18-7-5-15(10-23)25-18/h2-8,11,23H,9-10H2,1H3,(H,20,21,22)	C19H17N3O3	335.357	CC1=CC=C(O1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC=C(O4)CO	ROCFOIBAEVAOLQ-UHFFFAOYSA-N				lincs	LSM-3449;	;formula	C19H17N3O3
chebi:96692				2-cyclopropyl-N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide		GCPZFZZKEDFKSA-OHUGHZGNSA-N	InChI=1S/C27H36N2O5S/c1-18-5-9-22(10-6-18)23-11-12-26-24(14-23)34-25(16-28(4)27(31)13-21-7-8-21)19(2)15-29(20(3)17-30)35(26,32)33/h5-6,9-12,14,19-21,25,30H,7-8,13,15-17H2,1-4H3/t19-,20+,25-/m1/s1	C27H36N2O5S	500.652	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)CC4CC4)[C@@H](C)CO				lincs	LSM-8071;	;formula	C27H36N2O5S
chebi:108387				1-ethyl-3-[[[2-(2-methylpropyl)-4-quinolinyl]-oxomethyl]amino]thiourea		MYTRQYCYPXKAQI-UHFFFAOYSA-N	330.450	C17H22N4OS	CCNC(=S)NNC(=O)C1=CC(=NC2=CC=CC=C21)CC(C)C	InChI=1S/C17H22N4OS/c1-4-18-17(23)21-20-16(22)14-10-12(9-11(2)3)19-15-8-6-5-7-13(14)15/h5-8,10-11H,4,9H2,1-3H3,(H,20,22)(H2,18,21,23)				lincs	LSM-19763;	;formula	C17H22N4OS
chebi:49739		chebi:33175	chebi:49738		trifluoromagnesate(1-)		F3Mg	trifluoridomagnesate(1-)	GJOMWUHGUQLOAC-UHFFFAOYSA-K	TRIFLUOROMAGNESATE	81.30021	F[Mg-](F)F	[MgF3](-)	InChI=1S/3FH.Mg/h3*1H;/q;;;+2/p-3	MgF3(-)				pdbechem	MGF;	;gmelin	323325;	;formula	81.30021	F3Mg
chebi:85636				(2R)-2-hydroxytetradecanoate		(R)-2-hydroxytetradecanoate	(2R)-2-hydroxytetradecanoate(1-)	243.36290	C14H27O3	(R)-2-hydroxymyristate	JYZJYKOZGGEXSX-CYBMUJFWSA-M	CCCCCCCCCCCC[C@@H](O)C([O-])=O	(2R)-2-hydroxytetradecanoate	(2R)-2-hydroxymyristate	(2R)-hydroxytetradecanoate	InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1/t13-/m1/s1		chebi:76177	chebi:84335		pmid	10529095;	;formula	C14H27O3
chebi:132419				enzyme bound BLM intermediate		C=1(N=C(C=C(N1)N)C(=O)NC(C(NC(C(O)C(C(=O)NC(C(S*)=O)C(O)C)C)C)=O)CC=2N=CNC2)C(C)CC(N)=O	606.246	C25H36N9O7S				pmid	17216057;	;formula	C25H36N9O7S
chebi:102042				LSM-13402		RKZCTJVPZQLRIW-VXSCBNMQSA-N	C25H31FN4O5	CC(C)NC(=O)N1[C@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)F)[C@@H]1[C@@H]([C@H]2CO)C(=O)NCCOC	InChI=1S/C25H31FN4O5/c1-14(2)28-25(34)30-20-12-29-19(8-7-17(24(29)33)15-5-4-6-16(26)11-15)22(30)21(18(20)13-31)23(32)27-9-10-35-3/h4-8,11,14,18,20-22,31H,9-10,12-13H2,1-3H3,(H,27,32)(H,28,34)/t18-,20-,21+,22+/m0/s1	486.537				lincs	LSM-13402;	;formula	C25H31FN4O5
chebi:68786				rotiorinol C		KRCVYHUEUHHWKT-XOEIKTSYSA-N	C[C@@H](CCO)\\C=C(C)\\C=C\\C1=CC2=CC3=C(C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1	InChI=1S/C23H26O6/c1-13(9-14(2)7-8-24)5-6-17-10-16-11-19-20(15(3)25)22(27)29-23(19,4)21(26)18(16)12-28-17/h5-6,9-12,14,21,24,26H,7-8H2,1-4H3/b6-5+,13-9+/t14-,21+,23+/m0/s1	(9R,9aR)-3-acetyl-9-hydroxy-6-[(1E,3E,5S)-7-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-9a-methyl-9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one	C23H26O6	398.44890	6-acetyl-3-(3,5-dimethyl-1E,3E-heptadien-7-ol)-9R-hydroxy-8a(R)-methyl-7H-furo[2,3-g]-2-benzopyran-7-one		chebi:51867	chebi:37581	chebi:15734		pmid	16792406;	;formula	C23H26O6;	;reaxys	15840538
chebi:77183				(2E)-hexadecenedioyl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\CCCCCCCCCCCCC(O)=O	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-15-carboxypentadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	SJBSPCRLRGPAHQ-OHCWBFRRSA-N	InChI=1S/C37H62N7O19P3S/c1-37(2,32(50)35(51)40-18-17-26(45)39-19-20-67-28(48)16-14-12-10-8-6-4-3-5-7-9-11-13-15-27(46)47)22-60-66(57,58)63-65(55,56)59-21-25-31(62-64(52,53)54)30(49)36(61-25)44-24-43-29-33(38)41-23-42-34(29)44/h14,16,23-25,30-32,36,49-50H,3-13,15,17-22H2,1-2H3,(H,39,45)(H,40,51)(H,46,47)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/b16-14+/t25-,30-,31-,32+,36-/m1/s1	trans-2-hexadecenedioyl-coenzyme A	C37H62N7O19P3S	trans-2-hexadecenedioyl-CoA	(2E)-hexadecenedioyl-coenzyme A	1033.91000		chebi:17984		formula	C37H62N7O19P3S
chebi:32086				Rabelomycin		JJOLHRYZQSDLSA-LJQANCHMSA-N	C19H14O6	Rabelomycin	InChI=1S/C19H14O6/c1-19(25)6-8-5-11(21)15-16(13(8)12(22)7-19)17(23)9-3-2-4-10(20)14(9)18(15)24/h2-5,20-21,25H,6-7H2,1H3/t19-/m1/s1	C[C@]1(O)CC(=O)c2c(C1)cc(O)c1C(=O)c3c(O)cccc3C(=O)c21	338.312				cas	28399-50-0;	;kegg	C12402;	;knapsack	C00017940;	;formula	C19H14O6
chebi:64512				emericellin		InChI=1S/C25H28O5/c1-14(2)6-7-17-8-9-19(27)22-23(28)21-18(13-26)24(29-11-10-15(3)4)16(5)12-20(21)30-25(17)22/h6,8-10,12,26-27H,7,11,13H2,1-5H3	CC(C)=CCOc1c(C)cc2oc3c(CC=C(C)C)ccc(O)c3c(=O)c2c1CO	JZHBEPYIKRDWBE-UHFFFAOYSA-N	8-hydroxy-1-(hydroxymethyl)-3-methyl-5-(3-methylbut-2-en-1-yl)-2-[(3-methylbut-2-en-1-yl)oxy]-9H-xanthen-9-one	C25H28O5	Variecoxanthone B	408.48680		chebi:51149	chebi:35618		cas	55812-93-6;	;reaxys	1693449;	;formula	C25H28O5;	;pmid	21351751	17277172
chebi:48581		chebi:20579	chebi:48580		idramantone		166.21696	OC12CC3CC(C1)C(=O)C(C3)C2	C10H14O2	5-hydroxyadamantan-2-one	5-hydroxytricyclo[3.3.1.1(3,7)]decanone	5-Hydroxy-2-adamantanone	idramantone	TZBDEVBNMSLVKT-UHFFFAOYSA-N	InChI=1S/C10H14O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12H,1-5H2	Kemantane		chebi:22235		cas	20098-14-0;	;um-bbd_compid	c0607;	;formula	166.21696	C10H14O2
chebi:15441		chebi:372	chebi:11026	chebi:11072	chebi:18728		(S)-2,3-epoxysqualene		2,3-oxidosqualene	426.71740	2,3-EDSQ	(S)-Squalene-2,3-epoxide	Squalene 2,3-oxide	(3S)-2,3-epoxy-2,3-dihydrosqualene	Squalene 2,3-epoxide	2,3-epoxisqualene	(S)-2,3-epoxy-2,3-dihydrosqualene	(S)-2,3-Epoxysqualene	C30H50O	(3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane	QYIMSPSDBYKPPY-RSKUXYSASA-N	InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(/C)CC\\C=C(/C)CC[C@@H]1OC1(C)C	(S)-squalene-2,3-epoxide	(S)-2,3-oxidosqualene	oxidosqualene	(S)-2,3-dihydro-2,3-epoxysqualene	(S)-2,3-epoxysqualene	(3S)-2,3-dihydro-2,3-epoxysqualene		chebi:78662		pdbechem	2TX;	;kegg	C01054;	;hmdb	HMDB59621	HMDB01188;	;formula	C30H50O;	;lipid_maps_instance	LMPR0106010010;	;metacyc	EPOXYSQUALENE;	;pmid	26058429	19951700;	;knapsack	C00007282;	;reaxys	4710524
chebi:68469				tetrahydrofolyl-poly(L-glutamate) macromolecule		tetrahydrofolyl-(L-Glu)n	C14H15N6O3(C5H6NO3)n		chebi:58580		formula	C14H15N6O3(C5H6NO3)n
chebi:115576				1-[(1,3-benzodioxol-5-ylmethylamino)-sulfanylidenemethyl]-4-piperidinecarboxamide		321.396	GZHPZIVORGWFLM-UHFFFAOYSA-N	C15H19N3O3S	InChI=1S/C15H19N3O3S/c16-14(19)11-3-5-18(6-4-11)15(22)17-8-10-1-2-12-13(7-10)21-9-20-12/h1-2,7,11H,3-6,8-9H2,(H2,16,19)(H,17,22)	C1CN(CCC1C(=O)N)C(=S)NCC2=CC3=C(C=C2)OCO3				lincs	LSM-27033;	;formula	C15H19N3O3S
chebi:28894		chebi:19011	chebi:600		1-O-alkyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine		1-alkyl-2-arachidonyl-sn-glycero-3-phosphocholines	1-Alkyl-2-arachidonyl-sn-glycero-3-phosphocholine	C28H49NO7PR	1-Organyl-2-arachidonyl-sn-glycero-3-phosphocholine	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](CO[*])COP([O-])(=O)OCC[N+](C)(C)C	542.66490		chebi:36702		kegg	C05208;	;formula	C28H49NO7PR
chebi:109362				N,N-dibutyl-2-[[2-(1,3-dioxo-2-isoindolyl)-1-oxoethyl]amino]benzamide		C25H29N3O4	InChI=1S/C25H29N3O4/c1-3-5-15-27(16-6-4-2)23(30)20-13-9-10-14-21(20)26-22(29)17-28-24(31)18-11-7-8-12-19(18)25(28)32/h7-14H,3-6,15-17H2,1-2H3,(H,26,29)	CCCCN(CCCC)C(=O)C1=CC=CC=C1NC(=O)CN2C(=O)C3=CC=CC=C3C2=O	435.516	GJCCJDRRBVXLGE-UHFFFAOYSA-N		chebi:48470		lincs	LSM-20760;	;formula	C25H29N3O4
chebi:23965		chebi:42364		estradiol		VOXZDWNPVJITMN-WKUFJEKOSA-N	estra-1,3,5(10)-triene-3,17-diol	InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1	C18H24O2	oestradiol	272.38196	[H][C@]12CC[C@]3(C)C(O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21				wikipedia	Estradiol;	;pmid	10696569	24084694;	;formula	C18H24O2
chebi:28651		chebi:18793	chebi:436		(S)-norlaudanosoline		Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1O	(S)-Tetrahydropapaveroline	287.31050	(1S)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol	InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m0/s1	(S)-Norlaudanosoline	C16H17NO4	ABXZOXDTHTTZJW-LBPRGKRZSA-N		chebi:28770		beilstein	4710748;	;kegg	C02916;	;formula	C16H17NO4
chebi:126381				1-[(2R,3R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-1-oxoethyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone		InChI=1S/C21H29N3O4/c1-2-18(26)24-17(13-25)20(16-6-4-3-5-7-16)21(24)14-23(15-21)19(27)12-22-8-10-28-11-9-22/h3-7,17,20,25H,2,8-15H2,1H3/t17-,20+/m0/s1	C21H29N3O4	CCC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)CN3CCOCC3)C4=CC=CC=C4)CO	387.473	BPUIWZWXAYCJKI-FXAWDEMLSA-N				lincs	LSM-37946;	;formula	C21H29N3O4
chebi:102657				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide		VWRSVZSWDSMGOW-YSFYHYPLSA-N	InChI=1S/C24H28FN3O5/c25-18-3-1-2-16(10-18)12-27-23(30)11-20-4-5-21-22(33-20)15-32-14-19(29)13-28(21)24(31)17-6-8-26-9-7-17/h1-3,6-10,19-22,29H,4-5,11-15H2,(H,27,30)/t19-,20-,21-,22+/m1/s1	C24H28FN3O5	457.496	C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC=NC=C3)O)O[C@H]1CC(=O)NCC4=CC(=CC=C4)F		chebi:26420	chebi:33859		lincs	LSM-14004;	;formula	C24H28FN3O5
chebi:36750				(R)-1-pyrroline-5-carboxylic acid		113.11460	(2R)-3,4-dihydro-2H-pyrrole-2-carboxylic acid	OC(=O)[C@H]1CCC=N1	InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m1/s1	DWAKNKKXGALPNW-SCSAIBSYSA-N	C5H7NO2		chebi:1372		beilstein	8760341;	;reaxys	8760341;	;formula	C5H7NO2
chebi:126563				LSM-38127		ZJDDJVCOZFKVQY-CIMSBJEKSA-N	InChI=1S/C29H35N3O5/c1-31-14-13-23-10-12-26(35-3)27(37-23)19-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23-,26-,27+/m1/s1	CN1CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC	505.606	C29H35N3O5		chebi:24995		lincs	LSM-38127;	;formula	C29H35N3O5
chebi:71559				cyclic N(6)-threonylcarbamoyladenosine		ct(6)A	NIMLOKNRDJCYPO-DWVDDHQFSA-N	C15H18N6O7	394.33940	N-{(4S)-4-[(1R)-1-hydroxyethyl]-5-oxo-1,3-oxazolidin-2-ylidene}adenosine	C[C@@H](O)[C@@H]1N\\C(OC1=O)=N/c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	cyclic N(6)-(L-threonylcarbamoyl)adenosine	cyclic t(6)A	cyclic threonylcarbamoyladenosine	InChI=1S/C15H18N6O7/c1-5(23)7-14(26)28-15(19-7)20-11-8-12(17-3-16-11)21(4-18-8)13-10(25)9(24)6(2-22)27-13/h3-7,9-10,13,22-25H,2H2,1H3,(H,16,17,19,20)/t5-,6-,7+,9-,10-,13-/m1/s1		chebi:37581	chebi:22260		pmid	23242255;	;formula	C15H18N6O7
chebi:74856				antimony trichloride		antimony(III) trichloride	Antimontrichlorid	Antimony(III) chloride	trichlorure d'antimoine	Sb2Cl6	Trichlorostibine	antimony chloride	FAPDDOBMIUGHIN-UHFFFAOYSA-K	chlorure antimonieux	Cl[Sb](Cl)Cl	228.11900	antimony(III) chloride	SbCl3	trichlorostibine	InChI=1S/3ClH.Sb/h3*1H;/q;;;+3/p-3	Cl3Sb				cas	10025-91-9;	;kegg	C15235;	;pmid	1021287	1021254	663961	9657841	1451533	9772090	5924140	15423457	4338731;	;formula	Cl3Sb;	;reaxys	3600276
chebi:76538				(2E,8Z,11Z,14Z)-icosatetraenoyl-CoA		1053.98600	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,8Z,11Z,14Z)-icosa-2,8,11,14-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(2E,8Z,11Z,14Z)-eicosatetraenoyl-coenzyme A	(2E,8Z,11Z,14Z)-icosatetraenoyl-coenzyme A	C41H66N7O17P3S	InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,20-21,28-30,34-36,40,51-52H,4-7,10,13,16-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-,21-20+/t30-,34-,35-,36+,40-/m1/s1	(2E,8Z,11Z,14Z)-eicosatetraenoyl-CoA	CCCCC\\C=C/C\\C=C/C\\C=C/CCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	WQDZFNIBNFNRLF-XBLGNFGOSA-N		chebi:33184	chebi:51006		formula	C41H66N7O17P3S
chebi:119399				LSM-30848		519.608	HMFLWOKWXXLBBI-PHVLTXCSSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC(=CC=C4)F)[C@@H](C)CO	InChI=1S/C30H34FN3O4/c1-20-16-34(21(2)18-35)29(36)27-14-7-6-13-26(27)25-12-5-4-9-22(25)19-38-28(20)17-33(3)30(37)32-24-11-8-10-23(31)15-24/h4-15,20-21,28,35H,16-19H2,1-3H3,(H,32,37)/t20-,21+,28-/m1/s1	C30H34FN3O4				lincs	LSM-30848;	;formula	C30H34FN3O4
chebi:3405				carboxin		2,3-Dihydro-5-carboxanilido-6-methyl-1,4-oxathiin	2,3-Dihydro-6-methyl-5-phenylcarbamoyl-1,4-oxathiin	InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)	GYSSRZJIHXQEHQ-UHFFFAOYSA-N	Carbathiin	5,6-Dihydro-2-methyl-3-carboxanilido-1,4-oxathiin	235.30200	5,6-Dihydro-2-methyl-N-phenyl-1,4-oxathiin-3-carboxamide	2,3-Dihydro-6-methyl-1,4-oxathiin-5-carboxanilide	5-Carboxanilido-2,3-dihydro-6-methyl-1,4-oxathiin	C12H13NO2S	2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide	CC1=C(SCCO1)C(=O)Nc1ccccc1	5,6-Dihydro-2-methyl-1,4-oxathiin-3-carboxanilide	oxatin	Carboxine		chebi:51751	chebi:13248		beilstein	983249;	;lincs	LSM-25660;	;kegg	C11255;	;formula	C12H13NO2S;	;pesticides	carboxin;	;cas	5234-68-4;	;metacyc	CPD0-1366;	;reaxys	983249;	;pdbechem	CBE;	;pmid	23047320	24119086	23261124	24785712	21228470
chebi:94265				9-acetyl-7-[(4-amino-5-hydroxy-6-methyl-2-oxanyl)oxy]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione		C27H29NO10	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O	527.521	STQGQHZAVUOBTE-UHFFFAOYSA-N	InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3				lincs	LSM-4891;	;formula	C27H29NO10
chebi:102851				LSM-14197		593.711	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)C5=CC=CC=C5N2C)[C@H](C)CO	InChI=1S/C32H36FN3O5S/c1-21-17-36(22(2)19-37)32(38)31-30(25-13-7-9-15-27(25)35(31)4)24-12-6-5-11-23(24)20-41-28(21)18-34(3)42(39,40)29-16-10-8-14-26(29)33/h5-16,21-22,28,37H,17-20H2,1-4H3/t21-,22+,28-/m0/s1	C32H36FN3O5S	PCQGWFREXHAZIT-TYPXCFOJSA-N		chebi:46867		lincs	LSM-14197;	;formula	C32H36FN3O5S
chebi:6797				Metaxalone		C12H15NO3	InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)	221.253	Cc1cc(C)cc(OCC2CNC(=O)O2)c1	IMWZZHHPURKASS-UHFFFAOYSA-N	Metaxalone		chebi:35618		cas	1665-48-1;	;lincs	LSM-1929;	;kegg	C07934	D00773;	;formula	C12H15NO3
chebi:121833				N-(4-ethoxyphenyl)-1,5-dimethyl-4-oxo-2-pyrrolo[3,2-c]quinolinecarboxamide		375.421	C22H21N3O3	ANDGYYJMMCTBPP-UHFFFAOYSA-N	CCOC1=CC=C(C=C1)NC(=O)C2=CC3=C(N2C)C4=CC=CC=C4N(C3=O)C	InChI=1S/C22H21N3O3/c1-4-28-15-11-9-14(10-12-15)23-21(26)19-13-17-20(24(19)2)16-7-5-6-8-18(16)25(3)22(17)27/h5-13H,4H2,1-3H3,(H,23,26)				lincs	LSM-33276;	;formula	C22H21N3O3
chebi:98107				N-[(2R,3R)-4-[benzenesulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-2-fluoro-N-methylbenzamide		CZAUCXDPQANXEN-HMFYCAOWSA-N	InChI=1S/C23H31FN2O5S/c1-17(14-26(18(2)16-27)32(29,30)19-10-6-5-7-11-19)22(31-4)15-25(3)23(28)20-12-8-9-13-21(20)24/h5-13,17-18,22,27H,14-16H2,1-4H3/t17-,18-,22+/m1/s1	466.568	C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@H](CN(C)C(=O)C2=CC=CC=C2F)OC	C23H31FN2O5S		chebi:35358		lincs	LSM-9486;	;formula	C23H31FN2O5S
chebi:68288				methyl 3,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate		methyl 3,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate	C16H12O6	MJOGVUMPZLEYIH-UHFFFAOYSA-N	COC(=O)c1cc(O)cc2oc3cc(C)cc(O)c3c(=O)c12	InChI=1S/C16H12O6/c1-7-3-10(18)14-11(4-7)22-12-6-8(17)5-9(16(20)21-2)13(12)15(14)19/h3-6,17-18H,1-2H3	300.26290		chebi:51149	chebi:25248		reaxys	304750;	;formula	C16H12O6;	;pmid	21244021	21718031
chebi:16060		chebi:696	chebi:11301		10-deoxysarpagine		294.39086	C19H22N2O	10-deoxysarpagine	InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2-/t13-,15+,17+,18-/m0/s1	[H]\\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@]([H])(CO)[C@@]2([H])Cc1c3[nH]c2ccccc12	sarpagan-17-ol	VXTDUGOBAOLMED-HDFJDURCSA-N	10-Deoxysarpagine	Sarpagan-17-ol		chebi:15734		cas	604-99-9;	;kegg	C11635;	;knapsack	C00025193;	;formula	C19H22N2O
chebi:104921				3-(2-methylphenyl)-2-(2-thiazolyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one		C16H17N3OS	299.392	CC1=CC=CC=C1C2N3CCCC3C(=O)N2C4=NC=CS4	QLCVVLDQCWMGQX-UHFFFAOYSA-N	InChI=1S/C16H17N3OS/c1-11-5-2-3-6-12(11)14-18-9-4-7-13(18)15(20)19(14)16-17-8-10-21-16/h2-3,5-6,8,10,13-14H,4,7,9H2,1H3				lincs	LSM-16284;	;formula	C16H17N3OS
chebi:59349				cefepime(1+)		C19H25N6O5S2	InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/b23-12-/t13-,17-/m1/s1	HVFLCNVBZFFHBT-ZKDACBOMSA-O	1-{[(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-methylpyrrolidinium	cefepime conjugate acid	481.56900	7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(1-methylpyrrolidinium-1-yl)methyl]-3,4-didehydrocepham-4-carboxylic acid	[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O		chebi:23066		beilstein	5196242;	;formula	C19H25N6O5S2
chebi:53069				2,4-dinitrobenzenesulfonate		2,4-dinitrobenzenesulfonate	247.16200	InChI=1S/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)/p-1	2,4-dinitrobenzene-1-sulfonate(1-)	C6H3N2O7S	OVOJUAKDTOOXRF-UHFFFAOYSA-M	DNBS	[O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)S([O-])(=O)=O		chebi:22713		beilstein	3912248;	;pmid	8074186;	;gmelin	241723;	;formula	C6H3N2O7S;	;reaxys	3912248
chebi:89740				PC(16:1(9Z)/20:3(8Z,11Z,14Z))		PC(36:4)	Lecithin	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	GPCho(16:1/20:3)	Phosphatidylcholine(36:4)	Phosphatidylcholine(16:1w7/20:3w6)	GPCho(16:1w7/20:3w6)	(2-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	1-Palmitoleoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphocholine	PC(16:1/20:3)	C44H80NO8P	Phosphatidylcholine(16:1n7/20:3n6)	PC aa C36:4	Phosphatidylcholine(16:1/20:3)	PC(16:1n7/20:3n6)	1-Palmitoleoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphocholine	GPCho(36:4)	782.083	GPCho(16:1n7/20:3n6)	SCFKGVINVZBYAF-MLQXCARSSA-N	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16-17,19-21,23,25,42H,6-13,15,18,22,24,26-41H2,1-5H3/b16-14-,19-17-,21-20-,25-23-/t42-/m1/s1	PC(16:1w7/20:3w6)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08014;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H80NO8P;	;pmid	24023812
chebi:91398				LSM-1131		C1CC2=CC=CC3=C2N(C1)C=C3[C@H]4[C@@H](C(=O)NC4=O)C5=CNC6=CC=CC=C65	InChI=1S/C23H19N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28)/t19-,20-/m0/s1	UCEQXRCJXIVODC-PMACEKPBSA-N	369.417	C23H19N3O2				lincs	LSM-1131;	;formula	C23H19N3O2
chebi:131141				8-hydroxy-N-[3-(2-imidazo[1,2-a]pyridinyl)phenyl]-2-oxo-1-benzopyran-3-carboxamide		397.384	FCODPGUEFHCCIA-UHFFFAOYSA-N	InChI=1S/C23H15N3O4/c27-19-8-4-6-15-12-17(23(29)30-21(15)19)22(28)24-16-7-3-5-14(11-16)18-13-26-10-2-1-9-20(26)25-18/h1-13,27H,(H,24,28)	C1=CC2=NC(=CN2C=C1)C3=CC(=CC=C3)NC(=O)C4=CC5=C(C(=CC=C5)O)OC4=O	C23H15N3O4				lincs	LSM-42689;	;formula	C23H15N3O4
chebi:120894				N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5,6-dimethyl-4-thieno[2,3-d]pyrimidinamine		InChI=1S/C17H17N3O2S/c1-10-11(2)23-17-15(10)16(19-9-20-17)18-7-12-8-21-13-5-3-4-6-14(13)22-12/h3-6,9,12H,7-8H2,1-2H3,(H,18,19,20)	CC1=C(SC2=NC=NC(=C12)NCC3COC4=CC=CC=C4O3)C	C17H17N3O2S	327.403	WXGIXNLIJQWFLG-UHFFFAOYSA-N				lincs	LSM-32337;	;formula	C17H17N3O2S
chebi:21911				N(alpha)-methyl-L-histidines				chebi:21752		
chebi:2787				Apovincamine		OZDNDGXASTWERN-CTNGQTDRSA-N	Apovincamine	C21H24N2O2	336.428	InChI=1S/C21H24N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3/t19-,21+/m1/s1	CC[C@@]12CCCN3CCc4c([C@H]13)n(C(=C2)C(=O)OC)c1ccccc41				cas	4880-92-6;	;kegg	C09035;	;knapsack	C00001688;	;formula	C21H24N2O2
chebi:69054				(1S,3S,3aR,6S,6aR,9aS,9bS)-6-isocyano-3,6-dimethyl-9-methylidene-1-(2-methylprop-2-enyl)-2,3,3a,4,5,6a,7,8,9a,9b-decahydro-1H-phenalene		IHQUZDWCMMAOFI-YMJVXHRNSA-N	C21H31N	InChI=1S/C21H31N/c1-13(2)11-16-12-15(4)17-9-10-21(5,22-6)18-8-7-14(3)19(16)20(17)18/h15-20H,1,3,7-12H2,2,4-5H3/t15-,16+,17+,18+,19-,20+,21-/m0/s1	297.47750	[H][C@@]12CC[C@](C)([N+]#[C-])[C@]3([H])CCC(=C)[C@@]([H])([C@@H](C[C@@H]1C)CC(C)=C)[C@]23[H]				pmid	21985105;	;formula	C21H31N
chebi:62703				Ins-1-P-Cer(t20:0/2,3-OH-24:0)		IPC-4	(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyicosyl 1D-myo-inositol hydrogen phosphate	C50H100NO14P	InChI=1S/C50H100NO14P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-41(53)43(55)50(61)51-39(38-64-66(62,63)65-49-47(59)45(57)44(56)46(58)48(49)60)42(54)40(52)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h39-49,52-60H,3-38H2,1-2H3,(H,51,61)(H,62,63)/t39-,40?,41?,42-,43?,44-,45-,46+,47+,48+,49-/m0/s1	CCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC	CKYNTCPMWFNUCH-XDEHNCITSA-N	inositol-P-ceramide-D	970.30110	IPC-D	(2S,3S)-2-[(2,3-dihydroxytetracosanoyl)amino]-3,4-dihydroxyicosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate		chebi:60245		formula	C50H100NO14P
chebi:73126				1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine		1-palmitoyl-2-stearoyl-sn-glycero-3-phosphoethanolamine	Phosphatidylethanolamine(16:0/18:0)	Phosphatidylethanolamine(34:0)	RPJZYOHZALDGKI-DIPNUNPCSA-N	(19R)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda(5)-phosphapentacosan-19-yl octadecanoate	PE(16:0/18:0)	C39H78NO8P	InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1	[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC	PE(34:0)	GPEtn(16:0/18:0)	2-aminoethyl (2R)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl hydrogen phosphate	GPEtn(34:0)	720.01230		chebi:64674		hmdb	HMDB08925;	;reaxys	10411943;	;formula	C39H78NO8P;	;lipid_maps_instance	LMGP02011225
chebi:58604				L-mimosine(1-)		197.168	InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/p-1/t5-/m0/s1	C8H9N2O4	C1=C(C(C=CN1C[C@@H](C([O-])=O)[NH3+])=O)[O-]	WZNJWVWKTVETCG-YFKPBYRVSA-M	(2S)-2-azaniumyl-3-(3-oxido-4-oxopyridin-1(4H)-yl)propanoate				formula	C8H9N2O4
chebi:2444				actinodaphnine		(S)-11-methoxy-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]quinolin-10-ol	Actinodaphine	VYJUHRAQPIBWNV-LBPRGKRZSA-N	(+)-Actinodaphnine	1,2-Methylenedioxy-9-hydroxy-10-methoxynoraporphine	Actinodaphnine	InChI=1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m0/s1	C18H17NO4	[H][C@@]12Cc3cc(O)c(OC)cc3-c3c4OCOc4cc(CCN1)c23	311.33192		chebi:35618		kegg	C09322;	;formula	C18H17NO4;	;cas	517-69-1;	;pmid	2609975	3267205	16168547;	;knapsack	C00001790;	;reaxys	44828
chebi:53568				poly(p-divinylbenzene) macromolecule		poly(para-divinylbenzene)	poly(1,4-divinylbenzene)	(C10H10)n	poly(p-divinylbenzene)	poly(1,4-diethenylbenzene)				beilstein	11140986;	;formula	(C10H10)n
chebi:73036				4-hydroxy-2-oxoheptanedioate		C7H8O6	2-oxo-4-hydroxyhepta-1,7-dioate	2-keto-4-hydroxypimelate	4-hydroxy-2-ketopimelate	188.13480	4-hydroxy-2-ketoheptanedioate	4-hydroxy-2-oxoheptanedioate	OC(CCC([O-])=O)CC(=O)C([O-])=O	HNOAJOYERZTSNK-UHFFFAOYSA-L	InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)/p-2	4-hydroxy-2-ketoheptane-1,7-dioate		chebi:28965		reaxys	21272089;	;pmid	17881002;	;formula	C7H8O6;	;metacyc	CPD-804
chebi:31252		chebi:102256		5,5-diethylbarbituric acid		184.19256	2,4,6(1H,3H,5H)-pyrimidinetrione	5,5-Diethyl-pyrimidine-2,4,6-trione	5,5-diethylbarbituric acid	Barbitone	Veronal	C8H12N2O3	Barbital	5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione	InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)	CCC1(CC)C(=O)NC(=O)NC1=O	DEBA	FTOAOBMCPZCFFF-UHFFFAOYSA-N	diethylmalonyl urea				wikipedia	Barbital;	;beilstein	163999;	;kegg	D01740;	;gmelin	4113;	;formula	C8H12N2O3;	;cas	57-44-3;	;drugbank	DB01483;	;pmid	6864729	10866370	17827020	15857133	3654008	20681553	22467201;	;reaxys	163999
chebi:96447				(2S,3S)-8-(1-cyclopentenyl)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		467.577	InChI=1S/C27H34FN3O3/c1-18-14-31(19(2)17-32)27(33)23-12-22(20-8-4-5-9-20)13-29-26(23)34-25(18)16-30(3)15-21-10-6-7-11-24(21)28/h6-8,10-13,18-19,25,32H,4-5,9,14-17H2,1-3H3/t18-,19+,25+/m0/s1	C27H34FN3O3	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)CC4=CC=CC=C4F)[C@H](C)CO	UPQGSBDKNNCSHF-OSWQYVSFSA-N				lincs	LSM-7826;	;formula	C27H34FN3O3
chebi:115409				N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		495.572	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4	InChI=1S/C26H33N5O5/c1-16-13-31(26(34)21-12-27-9-10-28-21)17(2)15-36-22-11-19(29-24(32)18-5-6-18)7-8-20(22)25(33)30(3)14-23(16)35-4/h7-12,16-18,23H,5-6,13-15H2,1-4H3,(H,29,32)/t16-,17-,23-/m1/s1	C26H33N5O5	KUWUIGLKRHREQK-SEPYTNNBSA-N		chebi:24995		lincs	LSM-26866;	;formula	C26H33N5O5
chebi:109020				6-methyl-2-(methylthio)-N-phenyl-5-prop-2-enyl-4-pyrimidinamine		ZIDHKBXHAVJWKD-UHFFFAOYSA-N	InChI=1S/C15H17N3S/c1-4-8-13-11(2)16-15(19-3)18-14(13)17-12-9-6-5-7-10-12/h4-7,9-10H,1,8H2,2-3H3,(H,16,17,18)	271.382	C15H17N3S	CC1=C(C(=NC(=N1)SC)NC2=CC=CC=C2)CC=C		chebi:35683		lincs	LSM-20418;	;formula	C15H17N3S
chebi:106744				N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-11-6-5-7-12-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-15-17-36-18-16-28/h13-18,20,25-27,29,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26-,27-,33+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4	608.813	C35H52N4O5	FHYFYPZRCDKSKV-CLFOAKAGSA-N		chebi:24995		lincs	LSM-18099;	;formula	C35H52N4O5
chebi:75721				kaempferol 3-O-glucuronide		kaempferol 3-O-beta-D-glucoronopyranoside	O[C@H]1[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	kaempferol 3-O-beta-D-glucopyranosiduronic acid	InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranosiduronic acid	462.36040	C21H18O12	Kaempferol 3-glucuronide	FNTJVYCFNVUBOL-ZUGPOPFOSA-N		chebi:75720		reaxys	1277549;	;formula	C21H18O12;	;lipid_maps_instance	LMPK12111843
chebi:87340				3,8-dimethyldeca-4,6-diyne-3,8-diol		CCC(C)(O)C#CC#CC(C)(O)CC	GLWDRGVPXZBLDS-UHFFFAOYSA-N	3,8-dimethyldeca-4,6-diyne-3,8-diol	InChI=1S/C12H18O2/c1-5-11(3,13)9-7-8-10-12(4,14)6-2/h13-14H,5-6H2,1-4H3	194.27010	C12H18O2		chebi:73474		cas	6626-33-1;	;reaxys	1238087;	;formula	C12H18O2
chebi:95306				1-[(3S,9S,10R)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C35H45FN4O7S	GEPQSEIVCGMSGO-PHAQOQMTSA-N	684.820	InChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-35(43)37-28-11-6-5-7-12-28)15-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)48(44,45)30-16-13-27(36)14-17-30/h5-7,11-18,20,24-26,33,41H,8-10,19,21-23H2,1-4H3,(H2,37,38,43)/t24-,25+,26+,33-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F		chebi:24995		lincs	LSM-6658;	;formula	C35H45FN4O7S
chebi:67500				gordonoside L		CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	InChI=1S/C52H82O23/c1-47(2)14-15-52(46(67)75-43-35(62)33(60)32(59)25(18-53)70-43)22(16-47)21-8-9-27-49(5)12-11-29(48(3,4)26(49)10-13-50(27,6)51(21,7)17-28(52)56)71-44-37(64)38(36(63)39(73-44)41(65)66)72-45-40(31(58)24(55)20-69-45)74-42-34(61)30(57)23(54)19-68-42/h8,22-40,42-45,53-64H,9-20H2,1-7H3,(H,65,66)/t22-,23-,24-,25+,26-,27+,28+,29-,30-,31-,32+,33-,34+,35+,36-,37+,38-,39-,40+,42-,43-,44+,45-,49-,50+,51+,52+/m0/s1	1075.19370	1-O-[(3beta,16alpha)-3-{[alpha-L-arabinopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->3)-beta-D-glucopyranuronosyl]oxy}-16-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose	DIPDDQDKKVVWRH-ILKBLGRDSA-N	C52H82O23		chebi:15341	chebi:33308		reaxys	21534292;	;formula	C52H82O23;	;pmid	21473609
chebi:6921				Michelenolide		InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(18-14)5-7-15(3)12(19-15)11(9)17-13(8)16/h9-12H,1,4-7H2,2-3H3/t9-,10+,11-,12+,14+,15+/m0/s1	ZNURDDCKOFUOKI-NMAMFNKQSA-N	Michelenolide	C[C@@]12CC[C@@H]3[C@H](OC(=O)C3=C)[C@H]3O[C@]3(C)CC[C@H]1O2	264.317	C15H20O4		chebi:37581		cas	66392-96-9;	;kegg	C09506;	;knapsack	C00003327;	;formula	C15H20O4
chebi:89851				5-Methoxytryptophol		QLWKTGDEPLRFAT-UHFFFAOYSA-N	InChI=1S/C11H13NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,6-7,12-13H,4-5H2,1H3	2-(5-methoxy-1H-indol-3-yl)ethan-1-ol	Methoxytryptophol	C11H13NO2	C1(=CC=C2C(=C1)C(=CN2)CCO)OC	5-Methoxy-1H-indole-3-ethanol	191.227	5-Methoxyindole-3-ethanol				cas	712-09-4;	;hmdb	HMDB01896;	;pmid	8912232	288858	2245336	1184685;	;formula	C11H13NO2
chebi:130939				3-[(3aR,4R,9bR)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		C26H22FN3O2	InChI=1S/C26H22FN3O2/c27-22-7-2-1-6-19(22)26(32)30-11-10-20-24(15-31)29-23-9-8-18(13-21(23)25(20)30)17-5-3-4-16(12-17)14-28/h1-9,12-13,20,24-25,29,31H,10-11,15H2/t20-,24+,25-/m1/s1	GUNIHDHNDNIIMI-DCEDVJGZSA-N	427.471	C1CN([C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC=CC(=C4)C#N)CO)C(=O)C5=CC=CC=C5F				lincs	LSM-42487;	;formula	C26H22FN3O2
chebi:131075				N'-(2-aminophenyl)-N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide		VYCOOHAMPRTWAW-VEFCPFGPSA-N	InChI=1S/C43H53N5O5/c1-30-26-48(31(2)29-49)43(52)25-35-24-36(45-41(50)16-8-5-9-17-42(51)46-38-15-11-10-14-37(38)44)22-23-39(35)53-40(30)28-47(3)27-32-18-20-34(21-19-32)33-12-6-4-7-13-33/h4,6-7,10-15,18-24,30-31,40,49H,5,8-9,16-17,25-29,44H2,1-3H3,(H,45,50)(H,46,51)/t30-,31-,40+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@H](C)CO	C43H53N5O5	719.913				lincs	LSM-42623;	;formula	C43H53N5O5
chebi:34043				1,2-phenylenediamine		benzene-1,2-diamine	1,2-Diaminobenzene	108.14120	InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2	Nc1ccccc1N	OPDA	phenylene-1,2-dimaine	GEYOCULIXLDCMW-UHFFFAOYSA-N	2-Phenylene diamine	2-Aminoaniline	C6H8N2	o-Phenylenediamine		chebi:51402		wikipedia	O-Phenylenediamine;	;beilstein	606074;	;kegg	C14402;	;formula	C6H8N2;	;cas	95-54-5;	;pmid	23172354	23099167	23317160	23220522	23452313	9025914	23364618	23232561	2420897	23245188	23323634;	;reaxys	606074
chebi:88370				2-Hexanol		QNVRIHYSUZMSGM-UHFFFAOYSA-N	C6H14O	InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3	hexan-2-ol	102.175	OC(C)CCCC		chebi:35681		wikipedia	2-Hexanol;	;hmdb	HMDB61886;	;pmid	19038237	20659633	734671	20237722	24657864;	;formula	C6H14O
chebi:121244				7-(2-methoxyethyl)-3-methyl-8-(phenylthio)purine-2,6-dione		CN1C2=C(C(=O)NC1=O)N(C(=N2)SC3=CC=CC=C3)CCOC	NOTJZVQLRMNYII-UHFFFAOYSA-N	InChI=1S/C15H16N4O3S/c1-18-12-11(13(20)17-14(18)21)19(8-9-22-2)15(16-12)23-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,17,20,21)	C15H16N4O3S	332.379				lincs	LSM-32687;	;formula	C15H16N4O3S
chebi:58928				N-formimidoyl-L-glutamate(1-)		[H]C(=[NH2+])N[C@@H](CCC([O-])=O)C([O-])=O	N-formimidoyl-L-glutamate anion	InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/p-1/t4-/m0/s1	C6H9N2O4	(2S)-2-[(iminiomethyl)amino]pentanedioate	(2S)-2-[(iminiumylmethyl)amino]pentanedioate	N-(iminiumylmethyl)-L-glutamic acid	173.14670	N-formimidoyl-L-glutamate	NRXIKWMTVXPVEF-BYPYZUCNSA-M		chebi:35693	chebi:33558		formula	C6H9N2O4
chebi:75566				6-C-alpha-L-arabinopyranosyl-8-C-beta-D-glucosylluteolin		luteolin 6-C-arabinoside 8-C-glucoside	C26H28O15	luteolin 6-C-beta-arabinoside 8-C-beta-glucoside	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]-4H-chromen-4-one	WYYFCTVKFALPQV-VYUBKLCTSA-N	InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)16-20(35)15(25-22(37)17(32)11(31)6-39-25)19(34)14-10(30)4-12(40-24(14)16)7-1-2-8(28)9(29)3-7/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1	580.49150	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1	Isocarlinoside				reaxys	6555937;	;formula	C26H28O15;	;lipid_maps_instance	LMPK12110489
chebi:116408				1,1-bis(4-chlorophenyl)-2-[(3-methoxyphenyl)methylamino]ethanol		COC1=CC=CC(=C1)CNCC(C2=CC=C(C=C2)Cl)(C3=CC=C(C=C3)Cl)O	IHESIDBSDQSQLP-UHFFFAOYSA-N	C22H21Cl2NO2	402.314	InChI=1S/C22H21Cl2NO2/c1-27-21-4-2-3-16(13-21)14-25-15-22(26,17-5-9-19(23)10-6-17)18-7-11-20(24)12-8-18/h2-13,25-26H,14-15H2,1H3				lincs	LSM-27862;	;formula	C22H21Cl2NO2
chebi:2552				Alchornine		OWOGBGTWYNGTCR-UHFFFAOYSA-N	C11H17N3O	Alchornine	CC(=C)C1CN2C(NC(C)(C)CC2=O)=N1	207.273	InChI=1S/C11H17N3O/c1-7(2)8-6-14-9(15)5-11(3,4)13-10(14)12-8/h8H,1,5-6H2,2-4H3,(H,12,13)				cas	25819-91-4;	;kegg	C10567;	;knapsack	C00002312;	;formula	C11H17N3O
chebi:99201				3-chloro-N-[(2R,3R)-4-[(3-chlorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzenesulfonamide		InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-10-6-8-19(24)12-21)22(32-4)14-25(3)33(28,29)20-9-5-7-18(23)11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17+,22+/m1/s1	C[C@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@H](CN(C)S(=O)(=O)C2=CC(=CC=C2)Cl)OC	C22H30Cl2N2O6S2	WFGAJOALFFTPKS-JLHGSKIFSA-N	553.522		chebi:35358		lincs	LSM-10580;	;formula	C22H30Cl2N2O6S2
chebi:15421		chebi:14773	chebi:25938	chebi:8023		perillyl aldehyde		p-mentha-1,8-dien-7-al	[H]C(=O)C1=CCC(CC1)C(C)=C	4-(1-methylethenyl)-1-cyclohexene1-carboxyaldehyde	Perillyl aldehyde	Perillaldehyde	InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3	perillylaldehyde	perillal	C10H14O	perillic aldehyde	150.21756	RUMOYJJNUMEFDD-UHFFFAOYSA-N	perillyl aldehyde	4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde		chebi:17478		um-bbd_compid	c0666;	;kegg	C02576;	;formula	C10H14O;	;lipid_maps_instance	LMPR0102090010;	;cas	2111-75-3;	;pmid	23413567;	;knapsack	C00003050
chebi:63719				olsalazine(2-)		C14H8N2O6	QQBDLJCYGRGAKP-UHFFFAOYSA-L	olsalazinate dianion	olsalazinate(2-)	3,3'-diazene-1,2-diylbis(6-hydroxybenzoate)	olsalazine dianion	InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/p-2	Oc1ccc(cc1C([O-])=O)N=Nc1ccc(O)c(c1)C([O-])=O	300.22310		chebi:28965		formula	C14H8N2O6
chebi:67256				beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol		1532.76020	C76H127NO26P2	beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-1-O-[{[{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-alpha-D-glucopyranose	RUVOVZNNKIXXAL-ZVNAIUDSSA-N	beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-2-acetamido-1-O-[{[{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-alpha-D-glucopyranose	beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-1-diphospho-trans,octacis-decaprenol	InChI=1S/C76H127NO26P2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)41-42-94-104(90,91)103-105(92,93)102-73-61(77-57(13)81)72(62(83)59(44-79)96-73)101-74-66(87)63(84)69(56(12)95-74)98-76-68(89)65(86)71(100-76)60(45-80)97-75-67(88)64(85)70(99-75)58(82)43-78/h23,25,27,29,31,33,35,37,39,41,56,58-76,78-80,82-89H,14-22,24,26,28,30,32,34,36,38,40,42-45H2,1-13H3,(H,77,81)(H,90,91)(H,92,93)/b47-25+,48-27-,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-/t56-,58+,59+,60+,61+,62+,63-,64+,65+,66+,67+,68+,69-,70-,71-,72+,73+,74-,75+,76+/m0/s1	[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CCC=C(C)C)[C@@H]4NC(C)=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO		chebi:26185		pmid	18055597	16952951;	;formula	C76H127NO26P2;	;metacyc	CPD-12030
chebi:51874				auramine O free base		C17H21N3	267.36886	CI Basic Yellow 2, free base	4,4'-carbonimidoylbis(N,N-dimethylaniline)	InChI=1S/C17H21N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,18H,1-4H3	4,4'-(Imidocarbonyl)bis(N,N-dimethylaniline)	auramine	Yellow pyoctanine	Apyonine auramine base	C.I. 41000B	CN(C)c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C	C.I. Solvent Yellow 34	JPIYZTWMUGTEHX-UHFFFAOYSA-N	Bis(p-dimethylaminophenyl)methyleneimine	Brilliant Oil Yellow	Tetramethyl-p-diamino-imido-benzophenone	Auramine (free base)	4,4'-Dimethylaminobenzophenonimide		chebi:24783		beilstein	2215338;	;cas	492-80-8;	;kegg	C19193;	;reaxys	2215338;	;formula	C17H21N3
chebi:37323				7,8-dimethylisoalloxazine		C12H10N4O2	ZJTJUVIJVLLGSP-UHFFFAOYSA-N	7,8-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione	InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)	dimethylisoalloxazine	242.23356	Cc1cc2nc3c(nc(=O)[nH]c3=O)[nH]c2cc1C		chebi:37324		beilstein	539579;	;pmid	16128574;	;formula	C12H10N4O2;	;reaxys	539579
chebi:27995		chebi:20123	chebi:1593		3-Methylbenzyl alcohol		Cc1cccc(CO)c1	JJCKHVUTVOPLBV-UHFFFAOYSA-N	122.165	3-Methylbenzyl alcohol	InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3	3-methylbenzyl alcohol	C8H10O	(3-methylphenyl)methanol		chebi:25281		cas	587-03-1;	;um-bbd_compid	c0241;	;kegg	C07216;	;formula	C8H10O
chebi:83843				(S)-oxpoconazole(1+)		FJBGIXKIXPUXBY-IBGZPJMESA-O	InChI=1S/C19H24ClN3O2/c1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15/h6-9,11-12,14H,4-5,10,13H2,1-3H3/p+1/t19-/m0/s1	362.87300	C19H25ClN3O2	[H+].CC1(C)CO[C@@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1				formula	C19H25ClN3O2
chebi:50776				3-decaprenyl-4-hydroxy-5-methoxybenzoic acid		3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4-hydroxy-5-methoxybenzoic acid	all-trans-3-decaprenyl-4-hydroxy-5-methoxybenzoic acid	4-hydroxy-3-methoxy-5-decaprenylbenzoic acid	InChI=1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+	all-trans-4-hydroxy-3-methoxy-5-decaprenylbenzoic acid	C58H88O4	WCQCNOIKXGNDLX-RDSVHMIISA-N	849.31692	COc1cc(cc(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O)C(O)=O		chebi:25389	chebi:25238		formula	C58H88O4;	;lipid_maps_instance	LMPR02010035
chebi:99056				LSM-10435		C29H34N4O3S	518.672	InChI=1S/C29H34N4O3S/c1-5-9-20-10-8-11-21(16-20)27-26-22(19-33(25(26)13-15-34)37(36)29(2,3)4)17-24(32-27)28(35)31-18-23-12-6-7-14-30-23/h5-12,14,16-17,25,34H,13,15,18-19H2,1-4H3,(H,31,35)/t25-,37-/m0/s1	CC=CC1=CC=CC(=C1)C2=C3[C@@H](N(CC3=CC(=N2)C(=O)NCC4=CC=CC=N4)[S@@](=O)C(C)(C)C)CCO	NLVITHYZUKLHNS-RSUXDYMJSA-N				lincs	LSM-10435;	;formula	C29H34N4O3S
chebi:125923				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		COC1=CC=C(C=C1)CN2C[C@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)N4CCC5=CC=CC=C5C4)O	MWUVOMKQDMDDFC-GYUKIKGESA-N	480.597	C28H36N2O5	InChI=1S/C28H36N2O5/c1-33-24-8-6-20(7-9-24)15-30-17-23(31)18-34-19-27-26(30)11-10-25(35-27)14-28(32)29-13-12-21-4-2-3-5-22(21)16-29/h2-9,23,25-27,31H,10-19H2,1H3/t23-,25+,26+,27-/m1/s1				lincs	LSM-37490;	;formula	C28H36N2O5
chebi:81839				Oxaziclomefone		C20H19Cl2NO2	InChI=1S/C20H19Cl2NO2/c1-13-18(14-7-5-4-6-8-14)19(24)23(12-25-13)20(2,3)15-9-16(21)11-17(22)10-15/h4-11H,12H2,1-3H3	FCOHEOSCARXMMS-UHFFFAOYSA-N	376.27600	CC1=C(C(=O)N(CO1)C(C)(C)c1cc(Cl)cc(Cl)c1)c1ccccc1				cas	153197-14-9;	;kegg	C18571;	;formula	C20H19Cl2NO2
chebi:94382				butanedioic acid O4-[4-(dimethylamino)-2-[[14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl)oxy]-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyl-3-oxanyl] ester O1-ethyl ester		CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CCC(=O)OCC)(C)O)C)C)O)(C)O	862.054	InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3	NSYZCCDSJNWWJL-UHFFFAOYSA-N	C43H75NO16				lincs	LSM-5056;	;formula	C43H75NO16
chebi:115142				N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		InChI=1S/C29H36N4O5S/c1-21-17-33(18-24-10-8-9-15-30-24)22(2)20-38-27-14-13-23(31-39(35,36)25-11-6-5-7-12-25)16-26(27)29(34)32(3)19-28(21)37-4/h5-16,21-22,28,31H,17-20H2,1-4H3/t21-,22-,28+/m1/s1	552.687	C29H36N4O5S	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4	GRFOSLOREGQSPJ-XJGOYTCSSA-N		chebi:24995		lincs	LSM-26603;	;formula	C29H36N4O5S
chebi:84089				2,5-dihydroxycinnamic acid methyl ester		methyl 3-(2',5'dihydroxyphenyl)acrylate	methyl 2,5-dihydroxycinnamate	C10H10O4	COC(=O)\\C=C\\c1cc(O)ccc1O	194.18400	BQCNSTFWSKOWMA-GORDUTHDSA-N	InChI=1S/C10H10O4/c1-14-10(13)5-2-7-6-8(11)3-4-9(7)12/h2-6,11-12H,1H3/b5-2+	methyl grevillate	methyl (2E)-3-(2,5-dihydroxyphenyl)prop-2-enoate		chebi:36087	chebi:25248		reaxys	6968758;	;formula	C10H10O4;	;pmid	22770225
chebi:112408				9-(dimethylamino)-3-(4-methoxyphenyl)-4-pyrido[1,2]thieno[3,4-d]pyrimidinone		InChI=1S/C18H16N4O2S/c1-21(2)13-8-9-19-17-14(13)15-16(25-17)18(23)22(10-20-15)11-4-6-12(24-3)7-5-11/h4-10H,1-3H3	C18H16N4O2S	352.412	CN(C)C1=C2C3=C(C(=O)N(C=N3)C4=CC=C(C=C4)OC)SC2=NC=C1	COQPVKMATNFNLG-UHFFFAOYSA-N				lincs	LSM-23820;	;formula	C18H16N4O2S
chebi:116899				3-(1,3-benzothiazol-2-ylhydrazo)-1-(4-ethylphenyl)pyrrolidine-2,5-dione		C19H18N4O2S	InChI=1S/C19H18N4O2S/c1-2-12-7-9-13(10-8-12)23-17(24)11-15(18(23)25)21-22-19-20-14-5-3-4-6-16(14)26-19/h3-10,15,21H,2,11H2,1H3,(H,20,22)	366.439	CCC1=CC=C(C=C1)N2C(=O)CC(C2=O)NNC3=NC4=CC=CC=C4S3	DOISQXLKUHAYKN-UHFFFAOYSA-N				lincs	LSM-28350;	;formula	C19H18N4O2S
chebi:93785				LSM-4296		C23H23N3O5	421.447	InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3	CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=C(C5=C4)CN(C)C)O)O	UCFGDBYHRUNTLO-UHFFFAOYSA-N				lincs	LSM-4296;	;formula	C23H23N3O5
chebi:119238				LSM-30687		InChI=1S/C32H38N4O3/c1-22-17-36(23(2)20-37)32(38)31-30(27-11-7-8-12-28(27)35(31)4)26-10-6-5-9-25(26)21-39-29(22)19-34(3)18-24-13-15-33-16-14-24/h5-16,22-23,29,37H,17-21H2,1-4H3/t22-,23-,29-/m0/s1	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=NC=C4)C5=CC=CC=C5N2C)[C@@H](C)CO	526.670	VVAFPBTXPBKEIX-BOSRLCDASA-N	C32H38N4O3		chebi:46867		lincs	LSM-30687;	;formula	C32H38N4O3
chebi:120838				N-(1-methyl-2-benzimidazolyl)-1-thiophen-2-ylmethanimine		241.313	CN1C2=CC=CC=C2N=C1N=CC3=CC=CS3	DBJPVRXEDJLFDX-UHFFFAOYSA-N	C13H11N3S	InChI=1S/C13H11N3S/c1-16-12-7-3-2-6-11(12)15-13(16)14-9-10-5-4-8-17-10/h2-9H,1H3				lincs	LSM-32281;	;formula	C13H11N3S
chebi:36176				thiazolidinedicarboxylic acid		thiazolidinedicarboxylic acids		chebi:35692		formula	
chebi:71668				2,3,4-saturated fatty acyl CoA		2,3,4-saturated fatty acyl coenzyme A	C25H41N7O17P3SR	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[*]	2,3,4-saturated fatty acyl coenzyme As	2,3,4-saturated fatty acyl CoAs		chebi:37554		metacyc	Saturated-Fatty-Acyl-CoA;	;formula	C25H41N7O17P3SR
chebi:28155		chebi:1004	chebi:19458		6-(erythro-1,2,3-trihydroxypropyl)-5,6,7,8-tetrahydroxy-5,6,7,8-tetrahydropterin		C9H15N5O8	2-amino-4-oxo-3,4,5,6,7,8-hexahydro-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypteridine				kegg	C05252;	;formula	C9H15N5O8
chebi:125710				LSM-37279		250.297	C1CC2COCC3=CN(CCCC(=O)N2C1)N=N3	C12H18N4O2	JBAAUGIFXKWWRR-UHFFFAOYSA-N	InChI=1S/C12H18N4O2/c17-12-4-2-5-15-7-10(13-14-15)8-18-9-11-3-1-6-16(11)12/h7,11H,1-6,8-9H2		chebi:24995		lincs	LSM-37279;	;formula	C12H18N4O2
chebi:108462				2-(4-fluoro-N-methylsulfonylanilino)-N-(3-methylphenyl)acetamide		C16H17FN2O3S	InChI=1S/C16H17FN2O3S/c1-12-4-3-5-14(10-12)18-16(20)11-19(23(2,21)22)15-8-6-13(17)7-9-15/h3-10H,11H2,1-2H3,(H,18,20)	CC1=CC(=CC=C1)NC(=O)CN(C2=CC=C(C=C2)F)S(=O)(=O)C	336.383	DEHTUHBUVQYNFL-UHFFFAOYSA-N		chebi:35358		lincs	LSM-19838;	;formula	C16H17FN2O3S
chebi:126745				[(8S,9R,10S)-9-[4-(2-methylphenyl)phenyl]-6-(phenylmethyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C29H34N2O3S/c1-22-9-5-6-12-26(22)24-13-15-25(16-14-24)29-27-19-30(17-7-8-18-31(27)28(29)20-32)35(33,34)21-23-10-3-2-4-11-23/h2-6,9-16,27-29,32H,7-8,17-21H2,1H3/t27-,28-,29-/m1/s1	C29H34N2O3S	CC1=CC=CC=C1C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@@H]3CO)S(=O)(=O)CC5=CC=CC=C5	TYDVUMQVQAFQQR-MPFGFTFXSA-N	490.659				lincs	LSM-38308;	;formula	C29H34N2O3S
chebi:102989				1-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-3-(4-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea		C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@@H](CN(C)CC2=C(C=CC(=C2)F)F)OC	FEKMHVLVYAIVTJ-YGKZAACZSA-N	InChI=1S/C24H32F3N3O3/c1-16(23(33-4)14-29(3)13-18-11-20(26)7-10-22(18)27)12-30(17(2)15-31)24(32)28-21-8-5-19(25)6-9-21/h5-11,16-17,23,31H,12-15H2,1-4H3,(H,28,32)/t16-,17+,23+/m0/s1	467.525	C24H32F3N3O3				lincs	LSM-14335;	;formula	C24H32F3N3O3
chebi:83647				(S)-metolachlor		C15H22ClNO2	283.79400	InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3/t12-/m0/s1	WVQBLGZPHOPPFO-LBPRGKRZSA-N	CCc1cccc(C)c1N([C@@H](C)COC)C(=O)CCl	2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide		chebi:83645		cas	87392-12-9;	;pesticides	s-metolachlor;	;reaxys	6483536;	;formula	C15H22ClNO2
chebi:132806				TG(18:2/18:2/16:0)		173.101	C(C(OC(*)=O)COC(=O)*)OC(=O)*	C55H98O6		chebi:84660		formula	C55H98O6
chebi:89573				Glucosylgalactosyl hydroxylysine		5-[O-a-D-Glucopyranosyl-(1->2)-b-D-galactopyranosyloxy]-L-lysine	2-O-alpha-D-Glucopyranosyl-O-beta-D-galactopyranosylhydroxylysine	Glucosylgalactosylhydroxylysine	1,2alpha-Glucosylgalactosyl-O-hydroxylysine	5-[O-alpha-delta-Glucopyranosyl-(1->2)-beta-delta-galactopyranosyloxy]-L-lysine	InChI=1S/C18H34N2O13/c19-3-6(1-2-7(20)16(28)29)30-18-15(13(26)11(24)9(5-22)32-18)33-17-14(27)12(25)10(23)8(4-21)31-17/h6-15,17-18,21-27H,1-5,19-20H2,(H,28,29)/t6?,7-,8+,9+,10+,11-,12?,13-,14+,15+,17+,18+/m0/s1	O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1OC(CC[C@H](N)C(O)=O)CN)CO)[C@H]2O[C@@H]([C@@H](O)C(O)[C@H]2O)CO	2-O-alpha-delta-Glucopyranosyl-O-beta-delta-galactopyranosylhydroxylysine	Glucopyranosylgalactopyranosylhydroxylysine	C18H34N2O13	Glucosyl galactosyl-delta-hydroxylysine	(2S)-2,6-diamino-5-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}hexanoic acid	L-5-((2-O-alpha-D-Glucopyranosyl-beta-D-galactopyranosyl)oxy)-Lysine	UTIRJVJBKWSIOX-SRMFCGEKSA-N	5-[O-alpha-D-Glucopyranosyl-(1->2)-beta-D-galactopyranosyloxy]-L-lysine	Hydroxylysine-glucose-galactose	L-5-((2-O-alpha-delta-Glucopyranosyl-beta-delta-galactopyranosyl)oxy)-Lysine	Hydroxylysine-galactose-glucose	Glucosyl galactosyl-D-hydroxylysine	Glucosido-galactosyl-hydroxylysine	486.469	2-O-a-D-Glucopyranosyl-O-b-D-galactopyranosylhydroxylysine				cas	32448-35-4;	;hmdb	HMDB00585;	;pmid	10928217	5472370	3774073	6746836	5016372	2419268	3696326	6449670	11360267	8690072	436278;	;formula	C18H34N2O13
chebi:18287		chebi:13102	chebi:21293		L-fucose		L-(-)-fucose	164.15648	(-)-fucose	6-deoxy-L-galactose	L-galactomethylose	(-)-L-fucose	L-fucose	L-Fuc	C6H12O5		chebi:33984		cas	2438-80-4;	;pmid	20877283;	;formula	C6H12O5
chebi:101031				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		InChI=1S/C23H35N3O5/c1-15-12-24-16(2)14-31-20-11-18(25-22(27)17-7-9-30-10-8-17)5-6-19(20)23(28)26(3)13-21(15)29-4/h5-6,11,15-17,21,24H,7-10,12-14H2,1-4H3,(H,25,27)/t15-,16+,21-/m1/s1	C23H35N3O5	BIFUFKYMXIZDEA-VWKPWSFCSA-N	433.542	C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C		chebi:24995		lincs	LSM-12404;	;formula	C23H35N3O5
chebi:120291				2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		371.407	InChI=1S/C16H21NO7S/c1-22-11-3-6-13(7-4-11)25(20,21)17-14-8-5-12(9-16(19)23-2)24-15(14)10-18/h3-8,12,14-15,17-18H,9-10H2,1-2H3/t12-,14-,15+/m0/s1	C16H21NO7S	COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)OC	QXJDCVBLBQBSAR-AEGPPILISA-N		chebi:35358		lincs	LSM-31734;	;formula	C16H21NO7S
chebi:35953				L-lysyl ester				chebi:46874		formula	
chebi:36967				carbonotrithioic acid		SC(S)=S	sulfidodisulfanidocarbon	carbonotrithioic acid	H2CS3	110.22458	CH2S3	HIZCIEIDIFGZSS-UHFFFAOYSA-N	HS-CS-SH	[CS(SH)2]	InChI=1S/CH2S3/c2-1(3)4/h(H2,2,3,4)	trithiocarbonic acid				cas	594-08-1;	;beilstein	1734864;	;gmelin	164142;	;formula	CH2S3
chebi:121754				N-[3-(1-azepanylsulfonyl)phenyl]-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxo-1-imidazolidinyl]acetamide		523.606	C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)CN3C(=O)C(NC3=O)CC4=CNC5=CC=CC=C54	ZUPNTFFWGZHVSX-UHFFFAOYSA-N	InChI=1S/C26H29N5O5S/c32-24(28-19-8-7-9-20(15-19)37(35,36)30-12-5-1-2-6-13-30)17-31-25(33)23(29-26(31)34)14-18-16-27-22-11-4-3-10-21(18)22/h3-4,7-11,15-16,23,27H,1-2,5-6,12-14,17H2,(H,28,32)(H,29,34)	C26H29N5O5S				lincs	LSM-33197;	;formula	C26H29N5O5S
chebi:68966				koaburside		NBLLRWANAFOKON-ZHZXCYKASA-N	COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC	3,4,5-trimethoxyphenyl beta-D-glucopyranoside	InChI=1S/C15H22O9/c1-20-8-4-7(5-9(21-2)14(8)22-3)23-15-13(19)12(18)11(17)10(6-16)24-15/h4-5,10-13,15-19H,6H2,1-3H3/t10-,11-,12+,13-,15-/m1/s1	C15H22O9	346.32980				pmid	22032697;	;formula	C15H22O9
chebi:28541		chebi:21917	chebi:7535	chebi:5233		N-acetylneuraminyl-(2->8)-N-acetylneuraminyl-(2->8)-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine		alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer	(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	(Gal)1 (Glc)1 (Neu5Ac)3 (Cer)1	1524.53900	N-acetylneuraminyl-(2->8)-N-acetylneuraminyl-(2->8)-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	ganglioside GT3	NeuAc-alpha2->8NeuAc-alpha2->8NeuAc2->3Gal-beta1->4Glc-beta1->1'Cer	C64H107N4O37R	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O	alpha-Neup5NAc-(2->8)-alpha-Neup5NAc-(2->8)-alpha-Neup5NAc-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	GT3	NeuAc-alpha2->8NeuAc-alpha2->8NeuAc2->3LacCer		chebi:36544	chebi:79215		kegg	G00118	C06299;	;pmid	1371229;	;formula	C64H107N4O37R
chebi:79851				11beta,17beta-Dihydroxy-17-methyl-5alpha-androstan-3-one		C20H32O3	RNPQQCQDRWIESD-CGAVUXQXSA-N	4,5alpha-Dihydro-11beta-hydroxy-17-methyltestosterone	320.46630	InChI=1S/C20H32O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h12,14-17,22-23H,4-11H2,1-3H3/t12-,14-,15-,16-,17+,18-,19-,20-/m0/s1	C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C				kegg	C15349;	;formula	C20H32O3
chebi:83964				7-hydroxyflavanone 7-O-[beta-L-rhamnosyl-(1->2)-beta-D-glucoside]		NGCDNNXVUMHGTD-WFEBQDFASA-N	548.53580	InChI=1S/C27H32O12/c1-12-20(30)22(32)24(34)26(35-12)39-25-23(33)21(31)19(11-28)38-27(25)36-14-7-8-15-16(29)10-17(37-18(15)9-14)13-5-3-2-4-6-13/h2-9,12,17,19-28,30-34H,10-11H2,1H3/t12-,17?,19+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1	4-oxo-2-phenyl-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-beta-L-rhamnopyranosyl)-beta-D-glucopyranoside	C27H32O12	C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O				formula	C27H32O12
chebi:101482				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		CS(=O)(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCCC4=CC=CC=C4	C23H28N2O6S	TVZJESBMTOHXDE-LHWDRQQYSA-N	InChI=1S/C23H28N2O6S/c1-32(28,29)25-16-7-8-20-18(11-16)19-12-17(30-21(14-26)23(19)31-20)13-22(27)24-10-9-15-5-3-2-4-6-15/h2-8,11,17,19,21,23,25-26H,9-10,12-14H2,1H3,(H,24,27)/t17-,19-,21-,23+/m1/s1	460.545		chebi:35358		lincs	LSM-12845;	;formula	C23H28N2O6S
chebi:96326				(2S)-2-[(4R,5S)-8-(3-methoxyprop-1-ynyl)-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C25H33N3O5S/c1-19-15-28(20(2)18-29)34(30,31)25-11-10-21(8-7-13-32-4)14-23(25)33-24(19)17-27(3)16-22-9-5-6-12-26-22/h5-6,9-12,14,19-20,24,29H,13,15-18H2,1-4H3/t19-,20+,24-/m1/s1	487.614	XQGYHBQFJUCHTM-JXALWOEJSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@@H]1CN(C)CC3=CC=CC=N3)[C@@H](C)CO	C25H33N3O5S				lincs	LSM-7705;	;formula	C25H33N3O5S
chebi:133052				6beta-hydroxycannabidiol		330.462	6beta-hydroxy-CBD	YYLPAYRRVSQJRR-RCCFBDPRSA-N	(1'R,2'R,4'R)-5'-methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydrobiphenyl-2,4',6-triol	C=1(C(=CC(=CC1O)CCCCC)O)[C@H]2[C@](C[C@H](C(=C2)C)O)([H])C(C)=C	6beta-HO-cannabidiol	C21H30O3	InChI=1S/C21H30O3/c1-5-6-7-8-15-10-19(23)21(20(24)11-15)17-9-14(4)18(22)12-16(17)13(2)3/h9-11,16-18,22-24H,2,5-8,12H2,1,3-4H3/t16-,17+,18+/m0/s1	6beta-hydroxy-cannabidiol	6beta-OH-CBD	6beta-OH-cannabidiol	6beta-HO-CBD		chebi:35681		pmid	21704641	942726;	;formula	C21H30O3;	;reaxys	7283367
chebi:127390				(6S,7S,8R)-4-(benzenesulfonyl)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		VZUXFTGZMHEPAS-GPXNEJASSA-N	C24H26N2O4S	InChI=1S/C24H26N2O4S/c1-17(2)8-9-18-10-12-19(13-11-18)24-21-14-25(15-23(28)26(21)22(24)16-27)31(29,30)20-6-4-3-5-7-20/h3-7,10-13,17,21-22,24,27H,14-16H2,1-2H3/t21-,22+,24+/m1/s1	438.541	CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4				lincs	LSM-38948;	;formula	C24H26N2O4S
chebi:38735				oxydemeton-methyl		S-[2-(ethanesulfinyl)ethyl] O,O-dimethyl phosphorothioate	C6H15O4PS2	CCS(=O)CCSP(=O)(OC)OC	PMCVMORKVPSKHZ-UHFFFAOYSA-N	S-[2-(ethylsulfinyl)ethyl] O,O-dimethyl thiophosphate	Oxydemeton methyl	InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3	Phosphorothioic acid, S-(2-(ethylsulfinyl)ethyl) O,O-dimethyl ester	246.28500	Metasystox-R				wikipedia	Oxydemeton-methyl;	;beilstein	1711268;	;kegg	C18664;	;formula	C6H15O4PS2;	;cas	301-12-2;	;reaxys	1711268
chebi:26900				tetradecenoyl-CoA		tetradecenoyl-coenzyme A	tetradecenoyl-coenzyme As		chebi:33184	chebi:51006		
chebi:93083				2-(2-phenylethylthio)-3-pyridinecarboxylic acid		C1=CC=C(C=C1)CCSC2=C(C=CC=N2)C(=O)O	259.325	InChI=1S/C14H13NO2S/c16-14(17)12-7-4-9-15-13(12)18-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,16,17)	C14H13NO2S	UZERZZRWECLIKE-UHFFFAOYSA-N		chebi:33859		lincs	LSM-3378;	;formula	C14H13NO2S
chebi:81709				Alkyldiaminoethylglycine hydrochloride		C6H15ClN3O2	Alkylpolyaminoethylglycine hydrochloride	Cl.OC(=O)CNCCNCCN[*]	196.65500				kegg	D04734	C18370;	;formula	C6H15ClN3O2
chebi:84705				beta-D-glucosyl-(1<->1')-N-docosanoylsphinganine		N-[(2S,3R)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadecan-2-yl]docosanamide	BCRCIDJHDMYLDJ-WGYZNKDKSA-N	C46H91NO8	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	InChI=1S/C46H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h39-41,43-46,48-49,51-53H,3-38H2,1-2H3,(H,47,50)/t39-,40+,41+,43+,44-,45+,46+/m0/s1	786.21660	N-(docosanoyl)-1-beta-glucosyl-sphinganine	C22DH GlcCer	GlcCer(d18:0/22:0)		chebi:82919		formula	C46H91NO8;	;lipid_maps_instance	LMSP0501AA21
chebi:38144				4a,8a-dihydronaphthalene		C10H10	C1=CC2C=CC=CC2C=C1	4a,8a-dihydronaphthalene	VWKKDGVKAXUQEB-UHFFFAOYSA-N	130.18640	InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-10H		chebi:38141		beilstein	2551908;	;formula	C10H10
chebi:70322				Operculinic acid C		[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@H]2[C@H](C)O[C@@]([H])(O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]3O[C@@H](CCCCC)CCCCCCCCCC(O)=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	(11S)-11-{[6-Deoxy-alpha-L-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-beta-D-galactopyranosyl]oxy}hexadecanoic acid	C40H72O19	YWGSNDLKHDCUPK-CHPIRXAKSA-N	InChI=1S/C40H72O19/c1-6-7-13-16-23(17-14-11-9-8-10-12-15-18-24(41)42)56-40-36(28(46)26(44)20(3)53-40)59-39-33(51)30(48)35(22(5)55-39)58-38-32(50)29(47)34(21(4)54-38)57-37-31(49)27(45)25(43)19(2)52-37/h19-23,25-40,43-51H,6-18H2,1-5H3,(H,41,42)/t19-,20+,21-,22-,23-,25-,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36+,37-,38-,39-,40-/m0/s1	856.98830				pmid	20961090;	;formula	C40H72O19
chebi:65438				arisugacin D		COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)[C@@H](CC[C@]4(C)[C@@]3(O)Cc2c(=O)o1)OC(C)=O	(3R,4aR,6aR,12aS,12bS)-4a,12a-dihydroxy-9-(4-methoxyphenyl)-4,4,6a,12b-tetramethyl-11-oxo-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-3-yl acetate	C29H36O8	LHKWCVMCNOROFZ-MCPFUKIPSA-N	512.59130	InChI=1S/C29H36O8/c1-17(30)35-23-11-12-26(4)28(32,25(23,2)3)14-13-27(5)29(26,33)16-20-22(37-27)15-21(36-24(20)31)18-7-9-19(34-6)10-8-18/h7-10,15,23,32-33H,11-14,16H2,1-6H3/t23-,26+,27-,28-,29+/m1/s1		chebi:35618	chebi:18946	chebi:47622	chebi:3992	chebi:26878		reaxys	8525638;	;formula	C29H36O8;	;pmid	10724008
chebi:117422				2-[(1S,3R,4aS,9aR)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C1CC1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=CC=C5	InChI=1S/C24H28N2O6S/c27-14-22-24-20(11-17(31-22)12-23(28)25-13-15-6-7-15)19-10-16(8-9-21(19)32-24)26-33(29,30)18-4-2-1-3-5-18/h1-5,8-10,15,17,20,22,24,26-27H,6-7,11-14H2,(H,25,28)/t17-,20+,22+,24-/m1/s1	472.556	C24H28N2O6S	UITZQDWRSZBATF-HLPIXKIESA-N		chebi:35358		lincs	LSM-28871;	;formula	C24H28N2O6S
chebi:16179		chebi:15039	chebi:8818	chebi:26540		retinyl ester		CC(=CCOC([*])=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C	retinyl esters	Retinyl ester	313.45380	C21H29O2R	retinyl ester		chebi:33308		formula	C21H29O2R
chebi:50517				7alpha,24-dihydroxycholesterol		[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C	418.65234	InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1	C27H46O3	cholest-5-ene-3beta,7alpha,24-triol	ZNCHPOYZMVVJCK-ZANKPZNPSA-N				formula	C27H46O3
chebi:52796				ATTO 565 meta-isomer(1+)		6-(2,4-dicarboxyphenyl)-1,11-diethyl-3,4,8,9,10,11-hexahydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium	511.58820	C31H31N2O5	CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3ccc(cc3C(O)=O)C(O)=O)cc12	InChI=1S/C31H30N2O5/c1-3-32-11-5-7-18-13-23-27(16-25(18)32)38-28-17-26-19(8-6-12-33(26)4-2)14-24(28)29(23)21-10-9-20(30(34)35)15-22(21)31(36)37/h9-10,13-17H,3-8,11-12H2,1-2H3,(H-,34,35,36,37)/p+1	JSUSGWOUEVOMBB-UHFFFAOYSA-O		chebi:35692		formula	C31H31N2O5
chebi:95422				(8R,9R)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C25H37N5O5	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)N=N2)[C@@H](C)CO	InChI=1S/C25H37N5O5/c1-18-12-30(19(2)16-31)25(32)5-4-8-29-14-21(26-27-29)17-35-24(18)15-28(3)13-20-6-7-22-23(11-20)34-10-9-33-22/h6-7,11,14,18-19,24,31H,4-5,8-10,12-13,15-17H2,1-3H3/t18-,19+,24+/m1/s1	DSHPDBIZJLDJKA-IMWIBFENSA-N	487.593		chebi:24995		lincs	LSM-6801;	;formula	C25H37N5O5
chebi:67271				MK-2206		407.46710	8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3(2H)-one	InChI=1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31)	ULDXWLCXEDXJGE-UHFFFAOYSA-N	NC1(CCC1)c1ccc(cc1)-c1nc2ccn3c(n[nH]c3=O)c2cc1-c1ccccc1	C25H21N5O				lincs	LSM-1057;	;reaxys	18391321;	;formula	C25H21N5O
chebi:95459				2-[(2S,4aS,12aR)-5-methyl-6-oxo-8-[(1-oxo-2-thiophen-2-ylethyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-phenylphenyl)methyl]acetamide		DRCDGYYITPZHEH-BOAXMXEYSA-N	609.737	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)CC4=CC=CS4)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6	C35H35N3O5S	InChI=1S/C35H35N3O5S/c1-38-30-15-14-27(19-33(39)36-21-23-9-11-25(12-10-23)24-6-3-2-4-7-24)43-32(30)22-42-31-16-13-26(18-29(31)35(38)41)37-34(40)20-28-8-5-17-44-28/h2-13,16-18,27,30,32H,14-15,19-22H2,1H3,(H,36,39)(H,37,40)/t27-,30-,32-/m0/s1				lincs	LSM-6838;	;formula	C35H35N3O5S
chebi:126603				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		InChI=1S/C30H38N6O6/c1-18-15-36(20(3)17-37)29(39)23-8-7-9-24(32-28(38)25-14-19(2)33-35(25)5)27(23)42-26(18)16-34(4)30(40)31-21-10-12-22(41-6)13-11-21/h7-14,18,20,26,37H,15-17H2,1-6H3,(H,31,40)(H,32,38)/t18-,20+,26+/m1/s1	C30H38N6O6	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	578.660	HPUYAVSHZWULCP-FXABVQRQSA-N				lincs	LSM-38166;	;formula	C30H38N6O6
chebi:299				(R)-(+)-citronellal		InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1	(R)-3,7-dimethyloct-6-enal	(3R)-3,7-dimethyloct-6-enal	(3R)-3,7-dimethyl-6-octenal	154.24932	NEHNMFOYXAPHSD-SNVBAGLBSA-N	C10H18O	[H]C(=O)C[C@H](C)CCC=C(C)C	(R)-(+)-Citronellal	(3R)-(+)-citronellal	(R)-3,7-dimethyl-6-octenal		chebi:47856		cas	2385-77-5;	;kegg	C09848;	;formula	C10H18O;	;gmelin	985290;	;lipid_maps_instance	LMPR0102010007;	;beilstein	1720791	4654384;	;knapsack	C00003037
chebi:89822				DG(22:2(13Z,16Z)/14:0/0:0)		Diacylglycerol	Diglyceride	DAG(22:2n6/14:0)	620.987	C39H72O5	Diacylglycerol(36:2)	DG(36:2)	Diacylglycerol(22:2w6/14:0)	QHYUDKBZLXVCCQ-KAOSVWFWSA-N	Diacylglycerol(22:2/14:0)	InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h11,13,16-17,37,40H,3-10,12,14-15,18-36H2,1-2H3/b13-11-,17-16-/t37-/m0/s1	(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate	1-Docosadienoyl-2-myristoyl-sn-glycerol	DAG(36:2)	DAG(22:2w6/14:0)	C([C@@](COC(CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O	DAG(22:2/14:0)	DG(22:2/14:0)	DG(22:2n6/14:0)	DG(22:2w6/14:0)	Diacylglycerol(22:2n6/14:0)		chebi:18035		hmdb	HMDB07646;	;pmid	20671299;	;formula	C39H72O5
chebi:110048				1-[[(2R,3S)-8-(3-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		C26H33N5O4	479.572	InChI=1S/C26H33N5O4/c1-5-9-28-26(34)30(4)15-23-17(2)14-31(18(3)16-32)25(33)22-11-21(13-29-24(22)35-23)20-8-6-7-19(10-20)12-27/h6-8,10-11,13,17-18,23,32H,5,9,14-16H2,1-4H3,(H,28,34)/t17-,18+,23-/m0/s1	CCCNC(=O)N(C)C[C@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC(=C3)C#N)[C@H](C)CO)C	YVWHEBSLRQSAGP-IXFSTUDKSA-N				lincs	LSM-21475;	;formula	C26H33N5O4
chebi:5554				Guanabenz acetate		C8H9Cl2N4.C2H3O2	Guanabenz acetate	Wytensin (TN)				cas	23256-50-0;	;kegg	D00605;	;formula	C8H9Cl2N4.C2H3O2
chebi:35576		chebi:26182	chebi:24614		polygalacturonic acid_tomerge		galacturonan	polygalacturonic acids				formula	
chebi:80412				(2S,2'S)-Oscillol		C40H56O4	CC(\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\[C@H](O)C(C)(C)O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O)C(C)(C)O	FREWEFHGNSZGSU-WICQBGSZSA-N	600.87020	InChI=1S/C40H56O4/c1-31(19-13-21-33(3)23-15-25-35(5)27-29-37(41)39(7,8)43)17-11-12-18-32(2)20-14-22-34(4)24-16-26-36(6)28-30-38(42)40(9,10)44/h11-30,37-38,41-44H,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,31-17+,32-18+,33-21+,34-22+,35-25+,36-26+/t37-,38-/m0/s1				kegg	C16274;	;formula	C40H56O4
chebi:72178				phosphatidylserine O-32:2(1-)		phosphatidylserine(O-32:2)	C38H71NO9P	PS(O-32:2)	716.9454	PS O-32:2	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C38H71NO9P
chebi:130785				[(2S,3S)-1-[(4-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(3-pyridinyl)methanone		433.931	C25H24ClN3O2	C1C2(CN1C(=O)C3=CN=CC=C3)[C@H]([C@H](N2CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C5	InChI=1S/C25H24ClN3O2/c26-21-10-8-18(9-11-21)14-29-22(15-30)23(19-5-2-1-3-6-19)25(29)16-28(17-25)24(31)20-7-4-12-27-13-20/h1-13,22-23,30H,14-17H2/t22-,23+/m1/s1	HSSRQQLXJHDWBD-PKTZIBPZSA-N				lincs	LSM-42334;	;formula	C25H24ClN3O2
chebi:8633				puerarin		C21H20O9	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)ccc2c1occ(-c1ccc(O)cc1)c2=O	InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1	HKEAFJYKMMKDOR-VPRICQMDSA-N	416.37810	(1S)-1,5-anhydro-1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]-D-glucitol		chebi:38755		kegg	C10524;	;formula	C21H20O9;	;cas	3681-99-0;	;pmid	25310912	25553536;	;knapsack	C00006094;	;reaxys	64198
chebi:119664				(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	C27H33N3O6	KFAQLLCHSMBKLV-WYEJZRMESA-N	InChI=1S/C27H33N3O6/c1-18-13-30(19(2)16-31)27(32)22-10-20(6-5-9-33-4)12-28-26(22)36-25(18)15-29(3)14-21-7-8-23-24(11-21)35-17-34-23/h7-8,10-12,18-19,25,31H,9,13-17H2,1-4H3/t18-,19+,25+/m1/s1	495.568				lincs	LSM-31110;	;formula	C27H33N3O6
chebi:82158				Dialifor		InChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3	MUMQYXACQUZOFP-UHFFFAOYSA-N	CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O	C14H17ClNO4PS2	393.84600				cas	10311-84-9;	;kegg	C19028;	;formula	C14H17ClNO4PS2
chebi:24556				1,3,5-trinitro-1,3,5-triazinane		222.11658	1,3,5-trinitrohexahydro-s-triazine	trinitrotrimethylenetriamine	InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2	C3H6N6O6	Cyclonite	1,3,5-trinitro-1,3,5-triazinane	cyclotrimethylenetrinitramine	hexahydro-1,3,5-trinitro-1,3,5-triazine	Hexogen	1,3,5-trinitro-1,3,5-triazacyclohexane	sym-trimethylene trinitramine	RDX	XTFIVUDBNACUBN-UHFFFAOYSA-N	[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O	trimethyleentrinitramine	1,3,5-trinitrohexahydro-1,3,5-triazine				wikipedia	RDX;	;um-bbd_compid	c0639;	;formula	C3H6N6O6;	;gmelin	985564;	;cas	121-82-4;	;pmid	27387802	26247847	27010164	25142696	27301804	26552520	27285383
chebi:90843				cangrelor(4-)		cangrelor tetraanion	5'-O-[({[dichloro(phosphonato)methyl]phosphinato}oxy)phosphinato]-N-[2-(methylsulfanyl)ethyl]-2-[(3,3,3-trifluoropropyl)sulfanyl]adenosine	C17H21Cl2F3N5O12P3S2	cangrelor tetra-anion	PAEBIVWUMLRPSK-IDTAVKCVSA-J	772.330	C1(=NC(=C2C(=N1)N(C=N2)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)COP(OP(C(P([O-])(=O)[O-])(Cl)Cl)(=O)[O-])(=O)[O-])NCCSC)SCCC(F)(F)F	InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/p-4/t8-,10-,11-,14-/m1/s1				reaxys	24729035;	;formula	C17H21Cl2F3N5O12P3S2
chebi:38717				carboxylic acid trianion		carboxylic acid trianions	carboxylic acid trianion		chebi:29067		
chebi:80564				Carboxyifosfamide		C7H15Cl2N2O4P	InChI=1S/C7H15Cl2N2O4P/c8-2-4-10-16(14,11-5-3-9)15-6-1-7(12)13/h1-6H2,(H,12,13)(H2,10,11,14)	OC(=O)CCOP(=O)(NCCCl)NCCCl	293.08500	DNDBVHDNSYHKLI-UHFFFAOYSA-N				cas	53459-52-2;	;kegg	C16557;	;formula	C7H15Cl2N2O4P
chebi:110771				2-[[(5R,6S,9R)-14-[[(2-fluoroanilino)-oxomethyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]methyl]benzoic acid		UVCFUAKKGJETNH-FONBTEPMSA-N	C32H37FN4O6	592.659	InChI=1S/C32H37FN4O6/c1-20-16-37(17-22-9-5-6-10-24(22)31(39)40)21(2)19-43-28-15-23(34-32(41)35-27-12-8-7-11-26(27)33)13-14-25(28)30(38)36(3)18-29(20)42-4/h5-15,20-21,29H,16-19H2,1-4H3,(H,39,40)(H2,34,35,41)/t20-,21+,29-/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=C4C(=O)O		chebi:24995		lincs	LSM-22215;	;formula	C32H37FN4O6
chebi:17623		chebi:14056	chebi:4020	chebi:23488		cyclomaltodextrin		Cyclomaltodextrin	cyclomaltodextrin	C18H30O15(C6H10O5)n		chebi:25140		kegg	G10546	C00973;	;formula	C18H30O15(C6H10O5)n
chebi:96299				(2R)-2-[(4R,5S)-8-(3-fluorophenyl)-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		BJNIKYIOOVPCTN-PMAPCBKXSA-N	C24H33FN2O4S	CCCN(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC(=CC=C3)F)[C@H](C)CO)C	464.595	InChI=1S/C24H33FN2O4S/c1-5-11-26(4)15-23-17(2)14-27(18(3)16-28)32(29,30)24-10-9-20(13-22(24)31-23)19-7-6-8-21(25)12-19/h6-10,12-13,17-18,23,28H,5,11,14-16H2,1-4H3/t17-,18-,23-/m1/s1				lincs	LSM-7678;	;formula	C24H33FN2O4S
chebi:21336				L-idonic acid		196.15530	OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O	InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5+/m0/s1	C6H12O7	RGHNJXZEOKUKBD-SKNVOMKLSA-N	L-idonic acid		chebi:21337		kegg	C00770;	;formula	C6H12O7;	;cas	1114-17-6;	;pmid	14973046	1182275;	;ecmdb	ECMDB21376;	;reaxys	1726056
chebi:74317				(14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA(4-)		1214.24100	C32:6(omega-3)-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	C53H82N7O17P3S	InChI=1S/C53H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,40-42,46-48,52,63-64H,4,7,10,13,16,19,22-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t42-,46-,47-,48+,52-/m1/s1	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	WFUHXHKCMNTWFI-RRVBCPTNSA-J	(14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA		chebi:77330		formula	C53H82N7O17P3S
chebi:57940				3-sulfonatopyruvate(2-)		InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)/p-2	3-sulfopyruvate	166.10900	[O-]C(=O)C(=O)CS([O-])(=O)=O	C3H2O6S	3-sulfonatopyruvate	2-oxo-3-sulfonatopropanoate	3-sulfonatopyruvate dianion	BUTHMSUEBYPMKJ-UHFFFAOYSA-L		chebi:33554	chebi:35179		formula	C3H2O6S
chebi:34539				Ar4Cer		Ar4Cer	GalNAc-beta1->4GlcNAc-beta1->3Man-beta1->4Glc-beta1->1'Cer	C47H82N3O23R	1057.162	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H]1O)NC([*])=O				kegg	G00708	C13922;	;formula	C47H82N3O23R
chebi:95672				(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		AYVSZOBZIZEFEA-KNKQGSTJSA-N	InChI=1S/C23H35N5O3/c1-18-13-27(19(2)16-29)23(30)10-7-11-28-21(12-24-25-28)17-31-22(18)15-26(3)14-20-8-5-4-6-9-20/h4-6,8-9,12,18-19,22,29H,7,10-11,13-17H2,1-3H3/t18-,19-,22+/m1/s1	C23H35N5O3	429.557	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3)[C@H](C)CO		chebi:24995		lincs	LSM-7051;	;formula	C23H35N5O3
chebi:109218				3-[(3-chlorophenyl)methyl]-N-(2-furanylmethyl)-7-oxo-2H-triazolo[4,5-d]pyrimidine-5-carboxamide		C17H13ClN6O3	InChI=1S/C17H13ClN6O3/c18-11-4-1-3-10(7-11)9-24-15-13(22-23-24)16(25)21-14(20-15)17(26)19-8-12-5-2-6-27-12/h1-7,23H,8-9H2,(H,19,26)	AWPAAZFCCGIYEK-UHFFFAOYSA-N	384.777	C1=CC(=CC(=C1)Cl)CN2C3=NC(=NC(=O)C3=NN2)C(=O)NCC4=CC=CO4				lincs	LSM-20615;	;formula	C17H13ClN6O3
chebi:85752				triacylglycerol 58:10		TAG(58:10)	927.4272	TG(58:10)	C61H98O6	triacylglycerol(58:10)	[*]C(=O)OCC(COC([*])=O)OC([*])=O		chebi:17855		formula	C61H98O6
chebi:17682		chebi:3031	chebi:13880	chebi:22724		benzoin		Benzoin	Hydroxy-2-phenyl acetophenone	alpha-Hydroxy-alpha-phenylacetophenone	Phenylbenzoyl carbinol	Benzoylphenylcarbinol	ISAOCJYIOMOJEB-UHFFFAOYSA-N	OC(C(=O)c1ccccc1)c1ccccc1	C14H12O2	alpha-hydroxy-alpha-phenylacetophenone	benzoin	PhCOCH(OH)Ph	2-Hydroxy-2-phenylacetophenone	PhCH(OH)COPh	Phenyl-alpha-hydroxybenzyl ketone	2-hydroxy-1,2-diphenylethanone	2-Hydroxy-1,2-diphenylethanone	InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H	212.24388	phenyl-alpha-hydroxybenzyl ketone	alpha-Hydroxybenzyl phenyl ketone		chebi:51586		wikipedia	Benzoin;	;beilstein	391839;	;kegg	C01408;	;hmdb	HMDB32039;	;formula	C14H12O2;	;cas	119-53-9;	;pmid	15828829	16107154	17399985;	;reaxys	391839
chebi:101648				2-[(1R,3R,4aR,9aS)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-fluorophenyl)methyl]acetamide		MSBIHNOYSLVJHR-UNMCOINBSA-N	InChI=1S/C27H32FN3O5/c28-22-8-4-1-5-16(22)14-29-25(33)13-19-12-21-20-11-18(31-27(34)30-17-6-2-3-7-17)9-10-23(20)36-26(21)24(15-32)35-19/h1,4-5,8-11,17,19,21,24,26,32H,2-3,6-7,12-15H2,(H,29,33)(H2,30,31,34)/t19-,21-,24-,26+/m1/s1	497.560	C27H32FN3O5	C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=C5F				lincs	LSM-13011;	;formula	C27H32FN3O5
chebi:91370				N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]methyl]-2-pyridinyl]methanesulfonamide		CN(C1=C(C=CC=N1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)C4)S(=O)(=O)C	InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30)	MZDKLVOWGIOKTN-UHFFFAOYSA-N	507.491	C21H20F3N7O3S				lincs	LSM-1072;	;formula	C21H20F3N7O3S
chebi:123605				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-oxanyl]-2-pyrazinecarboxamide		CC1=CC=C(C=C1)S(=O)(=O)NCC[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=NC=CN=C3	434.511	C20H26N4O5S	DDPFGBWVBZCTOM-IEZWGBDMSA-N	InChI=1S/C20H26N4O5S/c1-14-2-5-16(6-3-14)30(27,28)23-9-8-15-4-7-17(19(13-25)29-15)24-20(26)18-12-21-10-11-22-18/h2-3,5-6,10-12,15,17,19,23,25H,4,7-9,13H2,1H3,(H,24,26)/t15-,17-,19-/m0/s1				lincs	LSM-35047;	;formula	C20H26N4O5S
chebi:6756				mephentermine sulfate		Mephentermine sulfate	Wyamine sulfate (TN)	2C11H17N.H2O4S				cas	1212-72-2;	;kegg	D01018;	;formula	2C11H17N.H2O4S
chebi:90688				metformin(1+)		XZWYZXLIPXDOLR-UHFFFAOYSA-O	InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)/p+1	NC(=N)NC(=N)N(C)C.[H+]	130.172	metformin cation	C4H12N5		chebi:60251		formula	C4H12N5
chebi:97640				2-[(2R,4aS,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide		389.446	WVVDCAKHEAPTNY-UWWQBHOKSA-N	InChI=1S/C20H27N3O5/c1-4-21-19(25)10-14-6-7-16-18(28-14)11-27-17-8-5-13(22-12(2)24)9-15(17)20(26)23(16)3/h5,8-9,14,16,18H,4,6-7,10-11H2,1-3H3,(H,21,25)(H,22,24)/t14-,16+,18-/m1/s1	C20H27N3O5	CCNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC3=C(C=C(C=C3)NC(=O)C)C(=O)N2C		chebi:22160		lincs	LSM-9019;	;formula	C20H27N3O5
chebi:133223				2-aminoheptanoic acid zwitterion		2-azaniumylheptanoate	145.200	C(C(CCCCC)[NH3+])([O-])=O	C7H15NO2	RDFMDVXONNIGBC-UHFFFAOYSA-N	2-aminoheptanoate	InChI=1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)	alpha-aminoheptanoic acid zwitterion		chebi:78608		formula	C7H15NO2
chebi:35258				glyco-amino acid		glyco-amino acids	glyco-amino acid		chebi:33709		formula	
chebi:92413				5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid		C1=CC=C(C(=C1)CN(CC2=C(C=CC(=C2)O)O)C3=CC(=C(C=C3)O)C(=O)O)O	ULTTYPMRMMDONC-UHFFFAOYSA-N	C21H19NO6	InChI=1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28)	381.379				lincs	LSM-2514;	;formula	C21H19NO6
chebi:3700				Cimicifugoside		InChI=1S/C37H54O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h9,17,19-21,23-30,39-42H,8,10-16H2,1-7H3/t17-,19-,20+,21+,23+,24-,25+,26+,27-,28+,29?,30?,32+,33-,34?,35-,36+,37?/m1/s1	XUJMHSCMPCZWOV-UJAIUVFWSA-N	674.819	C[C@@H]1CC2(OC(O)C3(C)OC23)O[C@H]2C[C@@]3(C)C4=CC[C@@H]5[C@]6(C[C@@]46C[C@@H](OC(C)=O)[C@]3(C)[C@@H]12)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C5(C)C	Cimicifugoside	C37H54O11				cas	66176-93-0;	;kegg	C08935;	;knapsack	C00003509;	;formula	C37H54O11
chebi:31516				Doramectin		Doramectin	C50H74O14				cas	117704-25-3;	;kegg	D01129;	;formula	C50H74O14
chebi:113108				2-(2-methoxyethylthio)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide		309.410	C13H15N3O2S2	CC1=NN=C(S1)NC(=O)C2=CC=CC=C2SCCOC	InChI=1S/C13H15N3O2S2/c1-9-15-16-13(20-9)14-12(17)10-5-3-4-6-11(10)19-8-7-18-2/h3-6H,7-8H2,1-2H3,(H,14,16,17)	YRNRMTXPKCSCRY-UHFFFAOYSA-N				lincs	LSM-24518;	;formula	C13H15N3O2S2
chebi:109027				4-methyl-N-(3-nitrophenyl)-5-phenyl-3-thiophenecarboxamide		InChI=1S/C18H14N2O3S/c1-12-16(11-24-17(12)13-6-3-2-4-7-13)18(21)19-14-8-5-9-15(10-14)20(22)23/h2-11H,1H3,(H,19,21)	VQSIMGZYWMLUOD-UHFFFAOYSA-N	338.382	CC1=C(SC=C1C(=O)NC2=CC(=CC=C2)[N+](=O)[O-])C3=CC=CC=C3	C18H14N2O3S				lincs	LSM-20425;	;formula	C18H14N2O3S
chebi:44748				heptaethylene glycol		XPJRQAIZZQMSCM-UHFFFAOYSA-N	3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL	OCCOCCOCCOCCOCCOCCOCCO	InChI=1S/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2	326.38320	3,6,9,12,15,18-hexaoxaicosane-1,20-diol	Heptaethylene glycol	3,6,9,12,15,18-hexaoxaeicosane-1,20-diol	C14H30O8		chebi:46793		cas	5617-32-3;	;beilstein	1792815;	;pdbechem	P33;	;gmelin	760027;	;formula	C14H30O8
chebi:33109				cis-diarsene		InChI=1S/As2H2/c1-2/h1-2H	[H]\\[As]=[As]/[H]	(Z)-diarsene	151.85908	As2H2	RDUYICIYUADWAP-UHFFFAOYSA-N		chebi:33107		gmelin	935571;	;formula	As2H2
chebi:120570				2-(2,5-dioxo-4-imidazolidinyl)-N-(1-naphthalenyl)acetamide		283.283	C15H13N3O3	C1=CC=C2C(=C1)C=CC=C2NC(=O)CC3C(=O)NC(=O)N3	InChI=1S/C15H13N3O3/c19-13(8-12-14(20)18-15(21)17-12)16-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12H,8H2,(H,16,19)(H2,17,18,20,21)	TYLHRPBDFWODNS-UHFFFAOYSA-N				lincs	LSM-32013;	;formula	C15H13N3O3
chebi:32570				mycosamine		163.17176	Mycosamin	[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(N)[C@]([H])(O)C=O	3-amino-3,6-dideoxy-D-mannose	DTSSDPFTHGBSDX-KVTDHHQDSA-N	InChI=1S/C6H13NO4/c1-3(9)6(11)5(7)4(10)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5-,6-/m1/s1	C6H13NO4	3-Amino-3-desoxy-D-rhamnose				cas	527-38-8;	;formula	C6H13NO4
chebi:83344				8-HPETE methyl ester		methyl 8-hydroperoxy-(5Z,9E,11Z,14Z)-eicosatetraenoate	methyl (5Z,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate	350.49230	InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-14-17-20(25-23)18-15-12-13-16-19-21(22)24-2/h7-8,10-12,14-15,17,20,23H,3-6,9,13,16,18-19H2,1-2H3/b8-7-,11-10-,15-12-,17-14+	1-O-methyl-8-hydroperoxy-(5Z,9E,11Z,14Z)-eicosatetraenoate	methyl 8-hydroperoxy-(5Z,9E,11Z,14Z)-icosatetraenoate	C21H34O4	GNTURDCSUKZVNZ-WIAJBTPCSA-N	(5Z,9E,11Z,14Z)-8-hydroperoxyeicosatetraenoyl methyl ester	CCCCC\\C=C/C\\C=C/C=C/C(C\\C=C/CCCC(=O)OC)OO		chebi:61051	chebi:4986		formula	C21H34O4
chebi:31982				Perisoxal citrate		2C16H20N2O2.C6H8O7	Perisoxal citrate				cas	2139-25-5;	;kegg	D01439;	;formula	2C16H20N2O2.C6H8O7
chebi:37418				1,4,7-trithionane		PQNPKQVPJAHPSB-UHFFFAOYSA-N	InChI=1S/C6H12S3/c1-2-8-5-6-9-4-3-7-1/h1-6H2	C6H12S3	C1CSCCSCCS1	[9]aneS3	1,4,7-trithionane	180.35748				beilstein	1616445;	;cas	6573-11-1;	;gmelin	49987;	;formula	C6H12S3
chebi:32				(+)-N-methylconiine		InChI=1S/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/t9-/m0/s1	(2S)-1-methyl-2-propylpiperidine	C9H19N	CUBHREGSQFAWDJ-VIFPVBQESA-N	(+)-N-Methylconiine	Methylconiine	(S)-1-methyl-2-propylpiperidine	141.25390	CCC[C@H]1CCCCN1C				beilstein	79936;	;kegg	C10159;	;formula	C9H19N;	;cas	35305-13-6;	;pmid	5640211	79936;	;knapsack	C00002055
chebi:95561				N-[[(4S,5S)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		InChI=1S/C28H37N3O5S/c1-20-17-31(21(2)19-32)37(34,35)27-10-9-24(23-7-5-4-6-8-23)16-25(27)36-26(20)18-30(3)28(33)15-22-11-13-29-14-12-22/h7,9-14,16,20-21,26,32H,4-6,8,15,17-19H2,1-3H3/t20-,21-,26+/m0/s1	527.678	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)CC4=CC=NC=C4)[C@@H](C)CO	DSAVDXHQQHIKAO-ISJBWFOZSA-N	C28H37N3O5S		chebi:35618		lincs	LSM-6940;	;formula	C28H37N3O5S
chebi:5072				Flavidin		InChI=1S/C15H12O3/c16-11-3-8-1-2-9-4-12(17)6-13-15(9)14(8)10(5-11)7-18-13/h3-6,16-17H,1-2,7H2	9,10-Dihydro-5H-phenanthro[4,5-bcd]pyran-2,7-diol	C15H12O3	240.255	Flavidin	Oc1cc2CCc3cc(O)cc4OCc(c1)c2-c34	QMOLHJKSZMURCV-UHFFFAOYSA-N				cas	83924-98-5;	;kegg	C10258;	;knapsack	C00002881;	;formula	C15H12O3
chebi:111160				1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C27H39N5O4/c1-18(2)29-27(34)30-21-10-11-23-24(13-21)36-17-20(4)32(15-22-9-7-8-12-28-22)14-19(3)25(35-6)16-31(5)26(23)33/h7-13,18-20,25H,14-17H2,1-6H3,(H2,29,30,34)/t19-,20-,25+/m1/s1	C27H39N5O4	497.631	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3	YDXYYDXTJISMJT-FHAGJXEFSA-N		chebi:24995		lincs	LSM-22603;	;formula	C27H39N5O4
chebi:36539				kaurane		[H][C@@]12CC[C@@]34C[C@@H](C)[C@@H](CC[C@]3([H])[C@@]1(C)CCCC2(C)C)C4	C20H34	kaurane	IVZWRQBQDVHDNG-XWIHJEQYSA-N	InChI=1S/C20H34/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17-,19+,20+/m1/s1	274.48396				beilstein	6791834;	;formula	C20H34
chebi:102272				(2R,3R,3aS,9bS)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-1-methyl-6-oxo-7-(3-pyridinyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C25H32N4O3/c1-28-22-19(20(15-30)23(28)24(31)27-12-16-6-3-2-4-7-16)14-29-21(22)10-9-18(25(29)32)17-8-5-11-26-13-17/h5,8-11,13,16,19-20,22-23,30H,2-4,6-7,12,14-15H2,1H3,(H,27,31)/t19-,20-,22+,23-/m1/s1	436.548	C25H32N4O3	ODVRBXJNMOGDSF-YXPKMTABSA-N	CN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CN=CC=C4)[C@H]([C@@H]1C(=O)NCC5CCCCC5)CO				lincs	LSM-13625;	;formula	C25H32N4O3
chebi:98467				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-3-carboxamide		InChI=1S/C21H30N4O4/c26-15-19-18(24-21(28)16-5-4-8-22-14-16)7-6-17(29-19)13-20(27)23-9-12-25-10-2-1-3-11-25/h4-8,14,17-19,26H,1-3,9-13,15H2,(H,23,27)(H,24,28)/t17-,18-,19+/m0/s1	C21H30N4O4	402.488	C1CCN(CC1)CCNC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3	VGDFEWNPUKUXSQ-GBESFXJTSA-N		chebi:25529		lincs	LSM-9846;	;formula	C21H30N4O4
chebi:109421				LSM-20819		CCOC(=O)C1=CC(=CC=C1)N2C(=O)C3C4C=CC(C3C2=O)C45CC5	337.370	C20H19NO4	LTYOSFJRLOPDLJ-UHFFFAOYSA-N	InChI=1S/C20H19NO4/c1-2-25-19(24)11-4-3-5-12(10-11)21-17(22)15-13-6-7-14(16(15)18(21)23)20(13)8-9-20/h3-7,10,13-16H,2,8-9H2,1H3		chebi:48470		lincs	LSM-20819;	;formula	C20H19NO4
chebi:90031				8-Hydroxyguanosine		Purine-6,8(1H,9H)-dione, 2-amino-9-.beta.-delta-ribofuranosyl- (7CI,8CI)	C10H13N5O6	8-Oxoguanosine	2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7,8,9-tetrahydro-1H-purine-6,8-dione	299.241	InChI=1S/C10H13N5O6/c11-9-13-6-3(7(19)14-9)12-10(20)15(6)8-5(18)4(17)2(1-16)21-8/h2,4-5,8,16-18H,1H2,(H,12,20)(H3,11,13,14,19)/t2-,4-,5-,8-/m1/s1	N1([C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(NC=3C(NC(=NC13)N)=O)=O	7,8-Dihydro-8-oxo-Guanosine	FPGSEBKFEJEOSA-UMMCILCDSA-N	Purine-6,8(1H,9H)-dione, 2-amino-9-.beta.-D-ribofuranosyl- (7CI,8CI)		chebi:26394		cas	3868-31-3;	;hmdb	HMDB02044;	;pmid	14607529	12499051	12391605	12546425;	;formula	C10H13N5O6
chebi:42694				(4S)-5-fluoro-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one		C4H5FN2O2	(4S)-5-FLUORO-4-HYDROXY-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE	132.09318	(4S)-5-fluoro-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one	[H]O[C@]1([H])N([H])C(=O)N([H])C([H])=C1F	InChI=1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h1,3,8H,(H2,6,7,9)/t3-/m0/s1	PRVUBDAKZJCBTI-VKHMYHEASA-N				pdbechem	FPY;	;formula	C4H5FN2O2
chebi:2759				Anthranoyllycoctonine		586.717	CCN1C[C@]2(COC(=O)c3ccccc3N)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14	Anthranoyllycoctonine	NNDHDYDFEDRMGH-CAEIVAEBSA-N	C32H46N2O8	InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19-,21+,22+,23-,24+,25-,26+,28?,29+,30-,31+,32-/m1/s1	Inuline				cas	22413-78-1;	;kegg	C08659;	;knapsack	C00001615;	;formula	C32H46N2O8
chebi:67839				Marinoquinoline A		InChI=1S/C12H10N2/c1-8-12-10(6-7-13-12)9-4-2-3-5-11(9)14-8/h2-7,13H,1H3	C12H10N2	4-methyl-3H-pyrrolo[2,3-c]quinolin	182.22120	ACXUHCGZGZYMGI-UHFFFAOYSA-N	Cc1nc2ccccc2c2cc[nH]c12				pmid	21456549;	;formula	C12H10N2
chebi:44126				(5-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1,2-dideoxyribofuranose 5-monophosphate		305.22104	InChI=1S/C11H16NO7P/c1-6-2-7(4-12-11(6)14)9-3-8(13)10(19-9)5-18-20(15,16)17/h2,4,8-10,13H,3,5H2,1H3,(H,12,14)(H2,15,16,17)/t8-,9+,10+/m0/s1	(1R)-1,4-anhydro-2-deoxy-1-(5-methyl-6-oxo-1,6-dihydropyridin-3-yl)-5-O-phosphono-D-erythro-pentitol	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])c1c([H])n([H])c(=O)c(c1[H])C([H])([H])[H]	(5-METHYL-6-OXO-1,6-DIHYDRO-PYRIDIN-3-YL)-1,2-DIDEOXY-RIBOFURANOSE-5-MONOPHOSPHATE	C11H16NO7P	MUWYCJQCZPFLFI-IVZWLZJFSA-N				pdbechem	MTR;	;formula	C11H16NO7P
chebi:39576				3,6,9,12,15,18-hexaoxaicosane		3,6,9,12,15,18-hexaoxaeicosane	3,6,9,12,15,18-hexaoxaicosane	InChI=1S/C14H30O6/c1-3-15-5-7-17-9-11-19-13-14-20-12-10-18-8-6-16-4-2/h3-14H2,1-2H3	3,6,9,12,15,18-HEXAOXAICOSANE	294.38440	C14H30O6	IXFAFGFZFQHRLB-UHFFFAOYSA-N	CCOCCOCCOCCOCCOCCOCC		chebi:46774		cas	23601-39-0;	;drugbank	DB06867;	;pdbechem	16P;	;beilstein	1910162;	;formula	C14H30O6
chebi:125552				3-(2-chloro-5,5-dioxo-10-phenothiazinyl)-N,N-dimethyl-1-propanamine		InChI=1S/C17H19ClN2O2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)23(21,22)17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3	CN(C)CCCN1C2=CC=CC=C2S(=O)(=O)C3=C1C=C(C=C3)Cl	350.865	C17H19ClN2O2S	QBZBVQGQXSKQPX-UHFFFAOYSA-N				lincs	LSM-37074;	;formula	C17H19ClN2O2S
chebi:67254				3-(2-methoxyethoxy)propanoic acid		3-(2-methoxyethoxy)propanoic acid	COCCOCCC(O)=O	C6H12O4	InChI=1S/C6H12O4/c1-9-4-5-10-3-2-6(7)8/h2-5H2,1H3,(H,7,8)	KWMXBFIAGYXCCC-UHFFFAOYSA-N	148.15710		chebi:25698	chebi:25384		reaxys	1756159;	;formula	C6H12O4;	;pmid	22770225
chebi:51700				apalcillin potassium		[K+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)c1cnc2cccnc2c1O)c1ccccc1)C([O-])=O	potassium 6beta-{(2R)-2-[(4-hydroxy-1,5-naphthyridin-3-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate	559.63500	DJGARAMCIQLSIP-FSWJYKAZSA-M	C25H22KN5O6S	InChI=1S/C25H23N5O6S.K/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31;/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36);/q;+1/p-1/t15-,17-,19+,23-;/m1./s1				patent	ZA7205865	US3864329;	;formula	C25H22KN5O6S
chebi:93002				1-[4-(4-bromophenyl)-2-thiazolyl]-4-piperidinecarboxamide		366.277	C1CN(CCC1C(=O)N)C2=NC(=CS2)C3=CC=C(C=C3)Br	YWCKNSAYJDPHQO-UHFFFAOYSA-N	C15H16BrN3OS	InChI=1S/C15H16BrN3OS/c16-12-3-1-10(2-4-12)13-9-21-15(18-13)19-7-5-11(6-8-19)14(17)20/h1-4,9,11H,5-8H2,(H2,17,20)		chebi:48592		lincs	LSM-3270;	;formula	C15H16BrN3OS
chebi:133174				2-hydroxydecanoate		alpha-hydroxycaprate	GHPVDCPCKSNJDR-UHFFFAOYSA-M	2-hydroxydecanoate	2-hydroxycaprate	C(CCCCCC)CC(C(=O)[O-])O	InChI=1S/C10H20O3/c1-2-3-4-5-6-7-8-9(11)10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/p-1	alpha-hydroxydecanoate	187.256	C10H19O3		chebi:59558	chebi:76176		formula	C10H19O3
chebi:121860				3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine		C1CCC2=NN=C(N2CC1)C3=CC=NC=C3	RZQQPARKDTYYBY-UHFFFAOYSA-N	InChI=1S/C12H14N4/c1-2-4-11-14-15-12(16(11)9-3-1)10-5-7-13-8-6-10/h5-8H,1-4,9H2	C12H14N4	214.267				lincs	LSM-33303;	;formula	C12H14N4
chebi:80718				Oscillatoxin A		InChI=1S/C31H46O10/c1-18(10-11-24(37-6)21-8-7-9-22(33)12-21)28-20(3)25-15-31(40-28)29(4,5)14-19(2)30(36,41-31)16-27(35)38-23(17-32)13-26(34)39-25/h7-9,12,18-20,23-25,28,32-33,36H,10-11,13-17H2,1-6H3/t18-,19+,20-,23+,24-,25?,28+,30-,31-/m0/s1	GKTXURNRIDXUNG-IYYTYHDMSA-N	C31H46O10	CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23CC(OC(=O)C[C@H](CO)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cccc(O)c1	578.69090		chebi:25106		cas	66671-95-2;	;kegg	C16771;	;formula	C31H46O10
chebi:109667				N-[1-[4-(2-methoxyphenyl)-1-piperazinyl]-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide		CSEFYVKZPKHWJA-UHFFFAOYSA-N	C24H29N3O3S2	InChI=1S/C24H29N3O3S2/c1-19(25-32(28,29)20-9-4-3-5-10-20)24(23-13-8-18-31-23)27-16-14-26(15-17-27)21-11-6-7-12-22(21)30-2/h3-13,18-19,24-25H,14-17H2,1-2H3	471.638	CC(C(C1=CC=CS1)N2CCN(CC2)C3=CC=CC=C3OC)NS(=O)(=O)C4=CC=CC=C4				lincs	LSM-21095;	;formula	C24H29N3O3S2
chebi:119336				LSM-30785		C30H36N2O4	488.619	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=C(C=C4)O)[C@@H](C)CO	IFRWHSKAJVBXTO-SYZUXVNWSA-N	InChI=1S/C30H36N2O4/c1-21-16-32(22(2)19-33)30(35)28-11-7-6-10-27(28)26-9-5-4-8-24(26)20-36-29(21)18-31(3)17-23-12-14-25(34)15-13-23/h4-15,21-22,29,33-34H,16-20H2,1-3H3/t21-,22-,29-/m0/s1				lincs	LSM-30785;	;formula	C30H36N2O4
chebi:87579				kappa-bifenthrin		(1R)-cis-Bifenthrin	422.86800	InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1	C23H22ClF3O2	(+)-(1R)-cis-Bifenthrin	(R)-Bifenthrin	kappa-Bifenthrin	kappa-Bifenthrine	(2-methyl-[1,1'-biphenyl]-3-yl)methyl (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate	Cc1c(COC(=O)[C@@H]2[C@H](\\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1	OMFRMAHOUUJSGP-IRHGGOMRSA-N		chebi:33308		cas	439680-76-9;	;pesticides	kappa-bifenthrin;	;reaxys	11182954;	;formula	C23H22ClF3O2
chebi:52718				Cy7 dye		626.74000	1-(5-carboxypentyl)-2-[7-(1-ethyl-5-sulfo-1,3-dihydro-2H-indol-2-ylidene)hepta-1,3,5-trien-1-yl]-3H-indolium-5-sulfonate	C31H34N2O8S2	InChI=1S/C31H34N2O8S2/c1-2-32-25(19-23-21-27(42(36,37)38)14-16-29(23)32)11-7-4-3-5-8-12-26-20-24-22-28(43(39,40)41)15-17-30(24)33(26)18-10-6-9-13-31(34)35/h3-5,7-8,11-12,14-17,21-22H,2,6,9-10,13,18-20H2,1H3,(H2-,34,35,36,37,38,39,40,41)	LOPCOKFMJOYXHI-UHFFFAOYSA-N	[H]C(=CC([H])=CC([H])=C1Cc2cc(ccc2N1CC)S(O)(=O)=O)C=C([H])C1=[N+](CCCCCC(O)=O)c2ccc(cc2C1)S([O-])(=O)=O	2-{7-[1-(5-carboxypentyl)-5-sulfo-1,3-dihydro-2H-indol-2-ylidene]hepta-1,3,5-trien-1-yl}-1-ethyl-3H-indolium-5-sulfonate				formula	C31H34N2O8S2
chebi:91271				15-HPETE		BFWYTORDSFIVKP-USWFWKISSA-N	15-hydroperoxy-(5Z,8Z,11Z,13E)-eicosatetraenoic acid	15-Hydroperoxy-5,8,11,13-eicosatetraenoic acid	336.466	C20H32O4	(6E,8Z,11Z,14Z)-15-hydroperoxyicosa-6,8,11,14-tetraenoic acid	(6E,8Z,11Z,14Z)-15-hydroperoxyicosatetraenoic acid	15-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid	InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,17-14+	C(CCC(/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)OO)CC		chebi:24644		cas	67675-14-3;	;reaxys	2474123;	;formula	C20H32O4;	;pmid	10542053
chebi:99622				N-[(2R,3S,6R)-6-[2-[[(3,5-dichlorophenyl)-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		C1C[C@@H]([C@@H](O[C@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NC(=O)C3CCOCC3	BBKVVMQWFBDXMC-QYZOEREBSA-N	InChI=1S/C21H28Cl2N2O5/c22-15-9-14(10-16(23)11-15)20(27)24-6-3-17-1-2-18(19(12-26)30-17)25-21(28)13-4-7-29-8-5-13/h9-11,13,17-19,26H,1-8,12H2,(H,24,27)(H,25,28)/t17-,18+,19+/m1/s1	459.364	C21H28Cl2N2O5				lincs	LSM-11001;	;formula	C21H28Cl2N2O5
chebi:119090				N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[oxo-(propan-2-ylamino)methyl]amino]-2-oxanyl]ethyl]-4-oxanecarboxamide		CC(C)NC(=O)N[C@H]1CC[C@H](O[C@H]1CO)CCNC(=O)C2CCOCC2	371.472	C18H33N3O5	DMROSRCUXVWXJU-JYJNAYRXSA-N	InChI=1S/C18H33N3O5/c1-12(2)20-18(24)21-15-4-3-14(26-16(15)11-22)5-8-19-17(23)13-6-9-25-10-7-13/h12-16,22H,3-11H2,1-2H3,(H,19,23)(H2,20,21,24)/t14-,15-,16-/m0/s1				lincs	LSM-30539;	;formula	C18H33N3O5
chebi:90629				leupeptin hemisulfate		bis{N-acetyl-L-leucyl-N-[(2S)-5-{[azaniumyl(imino)methyl]amino}-1-oxopentan-2-yl]-L-leucinamide} sulfate	C40H78N12O12S	CIPMKIHUGVGQTG-VFFZMTJFSA-N	InChI=1S/2C20H38N6O4.H2O4S/c2*1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22;1-5(2,3)4/h2*11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23);(H2,1,2,3,4)/t2*15-,16-,17-;/m00./s1	leupeptin sulfate	C([C@@H](NC([C@@H](NC([C@@H](NC(C)=O)CC(C)C)=O)CC(C)C)=O)CCCNC(=N)N)(=O)[H].C([C@@H](NC([C@@H](NC([C@@H](NC(C)=O)CC(C)C)=O)CC(C)C)=O)CCCNC(=N)N)(=O)[H].OS(O)(=O)=O	N-acetyl-L-leucyl-N-[(2S)-5-carbamimidamido-1-oxopentan-2-yl]-L-leucinamide sulfate (2:1)	951.188	Leupeptin hemisulfate anhydrous				cas	103476-89-7;	;formula	C40H78N12O12S
chebi:111837				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCOCC3	497.650	PYPATSURXBWVGX-PMAPCBKXSA-N	InChI=1S/C24H39N3O6S/c1-17-13-27(14-19-8-10-32-11-9-19)18(2)16-33-22-7-6-20(25-34(5,29)30)12-21(22)24(28)26(3)15-23(17)31-4/h6-7,12,17-19,23,25H,8-11,13-16H2,1-5H3/t17-,18-,23-/m1/s1	C24H39N3O6S		chebi:24995		lincs	LSM-23250;	;formula	C24H39N3O6S
chebi:85396				alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo		C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC=O)[C@H](O[C@H]3O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1NC=O	alpha-D-Rha4NFo-(1->3)-alpha-D-Rha4NFo-(1->2)-alpha-D-Rha4NFo	InChI=1S/C21H35N3O13/c1-7-11(23-5-26)14(29)18(19(32)33-7)37-21-16(31)17(12(24-6-27)9(3)35-21)36-20-15(30)13(28)10(22-4-25)8(2)34-20/h4-21,28-32H,1-3H3,(H,22,25)(H,23,26)(H,24,27)/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21-/m1/s1	537.51490	C21H35N3O13	4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->3)-4,6-dideoxy-4-formamido-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-formamido-alpha-D-mannopyranose	N-formyl-alpha-D-perosaminyl-(1->3)-N-formyl-alpha-D-perosaminyl-(1->2)-N-formyl-alpha-D-perosamine	4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->3)-4-deoxy-4-formamido-alpha-D-rhamnopyranosyl-(1->2)-4-deoxy-4-formamido-alpha-D-rhamnopyranose	GARDBWDFOGRXDU-HNCOHPHFSA-N				pmid	26063236	25653412;	;formula	C21H35N3O13
chebi:77598				alpha-D-GlcNAc-(1->2)-L-alpha-D-Hep-(1->3)-[beta-D-Glc-(1->4)]-L-alpha-D-Hep-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo		InChI=1S/C44H73NO37/c1-10(52)45-19-23(61)21(59)17(8-50)72-37(19)78-35-26(64)25(63)29(12(54)4-46)74-40(35)77-34-28(66)39(75-31(14(56)6-48)36(34)79-38-27(65)24(62)22(60)18(9-51)73-38)76-33-16(3-43(71,41(67)68)81-32(33)15(57)7-49)80-44(42(69)70)2-11(53)20(58)30(82-44)13(55)5-47/h11-40,46-51,53-66,71H,2-9H2,1H3,(H,45,52)(H,67,68)(H,69,70)/t11-,12+,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28+,29-,30-,31-,32-,33-,34-,35+,36-,37-,38+,39-,40-,43-,44-/m1/s1	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-[(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranonosyl-(2->4)]-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranosonic acid	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->5)-[(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranonosyl-(2->4)]-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-beta-L-erythro-hex-2-ulopyranosonic acid	PCHRYGZWVXTYCG-KZVNFAGQSA-N	alpha-D-GlcpNAc-(1->2)-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp- (1->4)]-L-alpha-D-Hepp-(1->5)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](C[C@@](O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO	1208.03490	C44H73NO37				pmid	24488440;	;formula	C44H73NO37
chebi:8230				Pipecuronium		602.893	Pipecuronium	OWWLUIWOFHMHOQ-XGHATYIMSA-N	InChI=1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1	CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1	C35H62N4O4				cas	68399-58-6;	;kegg	C07554;	;formula	C35H62N4O4
chebi:114680				phenyl-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)methanone		C1C2C3=CC=CC=C3OC(N2N=C1C4=CC=CS4)C(=O)C5=CC=CC=C5	360.431	ZUXHVMXOTOYINI-UHFFFAOYSA-N	InChI=1S/C21H16N2O2S/c24-20(14-7-2-1-3-8-14)21-23-17(15-9-4-5-10-18(15)25-21)13-16(22-23)19-11-6-12-26-19/h1-12,17,21H,13H2	C21H16N2O2S		chebi:76224		lincs	LSM-26142;	;formula	C21H16N2O2S
chebi:35647				hasubanan		InChI=1S/C16H21N/c1-2-6-14-13(5-1)7-10-16-9-4-3-8-15(14,16)11-12-17-16/h1-2,5-6,17H,3-4,7-12H2/t15-,16+/m1/s1	227.34468	C1CC[C@]23CCN[C@@]2(C1)CCc1ccccc31	RKWPQIQYRNOTMT-CVEARBPZSA-N	hasubanan	C16H21N				beilstein	1573964;	;formula	C16H21N
chebi:116740				N-[1-[(4-chlorophenyl)methyl]-5-methyl-3-pyrazolyl]-5-(3,4-dimethoxyphenyl)-3-isoxazolecarboxamide		AAXMQQXWRPGRCS-UHFFFAOYSA-N	C23H21ClN4O4	452.891	InChI=1S/C23H21ClN4O4/c1-14-10-22(26-28(14)13-15-4-7-17(24)8-5-15)25-23(29)18-12-20(32-27-18)16-6-9-19(30-2)21(11-16)31-3/h4-12H,13H2,1-3H3,(H,25,26,29)	CC1=CC(=NN1CC2=CC=C(C=C2)Cl)NC(=O)C3=NOC(=C3)C4=CC(=C(C=C4)OC)OC		chebi:51681		lincs	LSM-28192;	;formula	C23H21ClN4O4
chebi:116657				N-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide		C28H35N3O6S	InChI=1S/C28H35N3O6S/c1-20-17-31(21(2)19-32)38(35,36)26-9-8-22(10-13-28(34)11-4-5-12-28)15-24(26)37-25(20)18-30(3)27(33)23-7-6-14-29-16-23/h6-9,14-16,20-21,25,32,34H,4-5,11-12,17-19H2,1-3H3/t20-,21-,25-/m0/s1	WKIFXSCDZKRENS-WATLYSKOSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)C4=CN=CC=C4)[C@@H](C)CO	541.661		chebi:25529		lincs	LSM-28112;	;formula	C28H35N3O6S
chebi:21833				N4-(N-acetyl-beta-D-glucosaminyl-1,2alpha-D-mannosyl-1,3-(R(1)-alpha-1,6)-beta-D-mannosyl-1,4-beta-N-acetyl-D-glucosaminyl-1,4-(alpha-L-fucosyl-1,6)-N-acetyl-D-glucosaminyl)asparagine		N4-(N-acetyl-beta-D-glucosaminyl-1,2alpha-D-mannosyl-1,3-(R(1)-alpha-1,6)-beta-D-mannosyl-1,4-beta-N-acetyl-D-glucosaminyl-1,4-(alpha-L-fucosyl-1,6)-N-acetyl-D-glucosaminyl)asparagine		chebi:21836		kegg	C04945;	;formula	
chebi:112317				N2-(4-fluorophenyl)-6-(3-methyl-2-benzofuranyl)-1,3,5-triazine-2,4-diamine		335.336	C18H14FN5O	UXYJKRZHUCDGEH-UHFFFAOYSA-N	InChI=1S/C18H14FN5O/c1-10-13-4-2-3-5-14(13)25-15(10)16-22-17(20)24-18(23-16)21-12-8-6-11(19)7-9-12/h2-9H,1H3,(H3,20,21,22,23,24)	CC1=C(OC2=CC=CC=C12)C3=NC(=NC(=N3)NC4=CC=C(C=C4)F)N				lincs	LSM-23729;	;formula	C18H14FN5O
chebi:37094				(1S,2R)-1,2-epoxy-1,2-dihydrophenanthrene		194.22860	(1aS,9aR)-1a,9a-dihydrophenanthro[1,2-b]oxirene	InChI=1S/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H/t13-,14+/m1/s1	C14H10O	ALTXUIJFJAHUPS-KGLIPLIRSA-N	O1[C@@H]2C=Cc3c(ccc4ccccc34)[C@H]12		chebi:28668		cas	66226-25-3;	;beilstein	1426469;	;kegg	C11431;	;formula	C14H10O
chebi:111305				N-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-3-thiazolidinyl]benzenesulfonamide		C1=CC=C(C=C1)S(=O)(=O)NN2C(=O)C(=CC3=CC=CS3)SC2=S	VWAZCVPSBKHJKM-UHFFFAOYSA-N	C14H10N2O3S4	InChI=1S/C14H10N2O3S4/c17-13-12(9-10-5-4-8-21-10)22-14(20)16(13)15-23(18,19)11-6-2-1-3-7-11/h1-9,15H	382.506		chebi:35358		lincs	LSM-22761;	;formula	C14H10N2O3S4
chebi:67565				paraminabeolide F		C[C@@H]1[C@@H](C)C(=O)OC1[C@H]1OC(=O)[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@]45C)[C@@H]2CC[C@@H]3[C@@H]1C	CSYZCEMSEOUURJ-NQRURKCISA-N	C28H36O5	InChI=1S/C28H36O5/c1-14-15(2)25(30)32-23(14)24-16(3)20-7-8-22-19-6-5-17-13-18(29)9-11-27(17,4)21(19)10-12-28(20,22)26(31)33-24/h9,11,13-16,19-24H,5-8,10,12H2,1-4H3/t14-,15-,16+,19-,20-,21+,22+,23-,24+,27+,28+/m1/s1	(22S,23R,25R)-18,22:23,26-diepoxyergosta-1,4-diene-3,18,26-trione	452.58240		chebi:74716	chebi:37581	chebi:51689		reaxys	21534304;	;formula	C28H36O5;	;pmid	21425785
chebi:47354				5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-pyrazolo[1,5-a]pyrimidin-8-ium		[H]N(c1c([H])c(nc2c([H])c([H])n([H])[n+]12)-c1c([H])c([H])c([H])c(Br)c1[H])C([H])([H])c1c([H])c([H])nc([H])c1[H]	InChI=1S/C18H14BrN5/c19-15-3-1-2-14(10-15)16-11-18(24-17(23-16)6-9-22-24)21-12-13-4-7-20-8-5-13/h1-11H,12H2,(H,21,22,23)/p+1	WSIQKQLAGWVKSL-UHFFFAOYSA-O	C18H15BrN5	5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-pyrazolo[1,5-a]pyrimidin-8-ium	381.24940				pdbechem	CT6;	;formula	C18H15BrN5
chebi:25990				phenylethanolamines				chebi:23981		formula	
chebi:107243				4-[[[[2-(3-pyridinyl)-1-piperidinyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester		COC(=O)C1=CC=C(C=C1)NC(=S)NN2CCCCC2C3=CN=CC=C3	370.470	JYHJDKYRRNJQCO-UHFFFAOYSA-N	C19H22N4O2S	InChI=1S/C19H22N4O2S/c1-25-18(24)14-7-9-16(10-8-14)21-19(26)22-23-12-3-2-6-17(23)15-5-4-11-20-13-15/h4-5,7-11,13,17H,2-3,6,12H2,1H3,(H2,21,22,26)		chebi:36054		lincs	LSM-18597;	;formula	C19H22N4O2S
chebi:84302				trilinoleoyl 2-monolysocardiolipin		1'-[1,2-dilinoleoyl-sn-glycero-3-phospho]-3'-[1-linoleoyl-sn-glycero-3-phospho]-glycerol	InChI=1S/C63H112O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,58-60,64-65H,4-15,22-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1	1187.50130	CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	1'-[1,2-di-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-3'-[1-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho]-glycerol	C63H112O16P2	(6Z,9Z,21R,33R,44Z,47Z)-24,27,30,33-tetrahydroxy-24,30-dioxido-18,36-dioxo-19,23,25,29,31,35-hexaoxa-24lambda(5),30lambda(5)-diphosphatripentaconta-6,9,44,47-tetraen-21-yl (9Z,12Z)-octadeca-9,12-dienoate	XGVZPSSAPUZKKQ-GJZMZSJTSA-N		chebi:60430		formula	C63H112O16P2
chebi:89582				gamma-Glu-Phe		N-(gamma-L-Glutamyl)phenylalanine	L-gamma-Glutamyl-L-phenylalanine	(2S)-2-amino-4-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}butanoic acid	gamma-Glu-phe	N-L-gamma-Glutamyl-3-phenyl-L-alanine	C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)O)N)CC=1C=CC=CC1)O	C14H18N2O5	L-gamma-glutamyl-L-phenylalanine	InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1	L-gamma-Glu-L-Phe	N-L-gamma-Glutamyl-L-phenylalanine	XHHOHZPNYFQJKL-QWRGUYRKSA-N	294.304	gamma-glutamylphenylalanine	gamma-Glutamylphenylalanine		chebi:46761		cas	7432-24-8;	;hmdb	HMDB00594;	;pmid	3782411	466810	3997870	7371187	237763;	;formula	C14H18N2O5;	;reaxys	2820776
chebi:86577				4-acetyl-2-methoxyphenyl acetate		1-(4-acetoxy-3-methoxy-phenyl)-ethanone	InChI=1S/C11H12O4/c1-7(12)9-4-5-10(15-8(2)13)11(6-9)14-3/h4-6H,1-3H3	4-acetyl-2-methoxyphenyl acetate	208.21060	GCVAEUQDYWOLCF-UHFFFAOYSA-N	C11H12O4	COc1cc(ccc1OC(C)=O)C(C)=O		chebi:47622	chebi:25235	chebi:22187		reaxys	2116960;	;formula	C11H12O4
chebi:124873				(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		QSGCCBXTIZPHMD-KCYKTTMJSA-N	494.455	InChI=1S/C25H33Cl2N3O3/c1-16-12-30(17(2)15-31)25(32)20-11-19(28(3)4)7-9-23(20)33-24(16)14-29(5)13-18-6-8-21(26)22(27)10-18/h6-11,16-17,24,31H,12-15H2,1-5H3/t16-,17+,24+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@@H](C)CO	C25H33Cl2N3O3		chebi:23697		lincs	LSM-36315;	;formula	C25H33Cl2N3O3
chebi:122275				N-[2-[(2R,5S,6S)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyridin-4-ylacetamide		C1C[C@@H]([C@H](O[C@H]1CCNC(=O)CC2=CC=NC=C2)CO)NS(=O)(=O)C3=CC=CC=C3Cl	InChI=1S/C21H26ClN3O5S/c22-17-3-1-2-4-20(17)31(28,29)25-18-6-5-16(30-19(18)14-26)9-12-24-21(27)13-15-7-10-23-11-8-15/h1-4,7-8,10-11,16,18-19,25-26H,5-6,9,12-14H2,(H,24,27)/t16-,18+,19-/m1/s1	C21H26ClN3O5S	467.968	TUNGNDZZYYVKEI-NZSAHSFTSA-N				lincs	LSM-33718;	;formula	C21H26ClN3O5S
chebi:72789				15-epi-lipoxin A4		(5S,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid	15R-LXA4	InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19+/m1/s1	15-epi-LXA4	C20H32O5	352.46510	CCCCC[C@@H](O)\\C=C\\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O	IXAQOQZEOGMIQS-JEWNPAEBSA-N		chebi:15904	chebi:6497	chebi:24654	chebi:26208		hmdb	HMDB12587;	;reaxys	8358078;	;formula	C20H32O5
chebi:91880				3H-indole-3-carboxylic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester		284.354	InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,15H,6-9H2,1H3/t11-,12+,13?,15?	RIJFNUHYNBVLOZ-DOOHLRMFSA-N	C17H20N2O2	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3C=NC4=CC=CC=C34		chebi:46867		lincs	LSM-1813;	;formula	C17H20N2O2
chebi:34652				Compactin diol lactone		WWSNTLOVYSRDEL-DZSDEGEFSA-N	InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14+,15-,16-,18-/m0/s1	Compactin diol lactone	306.397	C18H26O4	C[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1	ML-236A		chebi:18946		cas	58889-19-3;	;kegg	C14183;	;knapsack	C00018116;	;formula	C18H26O4
chebi:132115				UDP-N-acetyl-alpha-D-galactosamine 4,6-bissulfate(4-)		C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O)NC(=O)C)(=O)[O-])(=O)[O-]	C17H23N3O23P2S2	UDP-N-acetyl-alpha-D-galactosamine 4,6-bissulfate	InChI=1S/C17H27N3O23P2S2/c1-6(21)18-10-12(24)14(42-47(34,35)36)8(5-38-46(31,32)33)40-16(10)41-45(29,30)43-44(27,28)37-4-7-11(23)13(25)15(39-7)20-3-2-9(22)19-17(20)26/h2-3,7-8,10-16,23-25H,4-5H2,1H3,(H,18,21)(H,27,28)(H,29,30)(H,19,22,26)(H,31,32,33)(H,34,35,36)/p-4/t7-,8-,10-,11-,12-,13-,14+,15-,16-/m1/s1	LPADIYKTUSHKJJ-ACMLXWNCSA-J	763.451		chebi:57806		formula	C17H23N3O23P2S2
chebi:113935				3-(4-fluorophenyl)-1-[[(2R,3S)-8-(3-hydroxy-3-methylbut-1-ynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea		LSQXOCNKPAEEQI-IXFSTUDKSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)(C)O)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)F)[C@H](C)CO	C27H33FN4O5	InChI=1S/C27H33FN4O5/c1-17-14-32(18(2)16-33)25(34)22-12-19(10-11-27(3,4)36)13-29-24(22)37-23(17)15-31(5)26(35)30-21-8-6-20(28)7-9-21/h6-9,12-13,17-18,23,33,36H,14-16H2,1-5H3,(H,30,35)/t17-,18+,23-/m0/s1	512.574				lincs	LSM-25367;	;formula	C27H33FN4O5
chebi:92281				N-[2-[3-(dimethylamino)propylthio]phenyl]-3-phenyl-2-propenamide		InChI=1S/C20H24N2OS/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23)	RSUVYMGADVXGOU-UHFFFAOYSA-N	C20H24N2OS	CN(C)CCCSC1=CC=CC=C1NC(=O)C=CC2=CC=CC=C2	340.484		chebi:23247		lincs	LSM-2337;	;formula	C20H24N2OS
chebi:106983				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	C30H45N3O6S	InChI=1S/C30H45N3O6S/c1-22-18-33(23(2)21-34)30(35)27-17-26(31-40(5,36)37)14-15-28(27)39-24(3)11-9-10-16-38-29(22)20-32(4)19-25-12-7-6-8-13-25/h6-8,12-15,17,22-24,29,31,34H,9-11,16,18-21H2,1-5H3/t22-,23+,24+,29+/m0/s1	OJAAEAMCTGSNOQ-CMSZEEODSA-N	575.762		chebi:24995		lincs	LSM-18337;	;formula	C30H45N3O6S
chebi:30334				phosphorus trichloride		Cl3P	137.33186	PCl3	InChI=1S/Cl3P/c1-4(2)3	[PCl3]	FAIAAWCVCHQXDN-UHFFFAOYSA-N	trichlorophosphane	trichloridophosphorus	ClP(Cl)Cl	phosphorus trichloride	phosphorus(III) chloride				cas	7719-12-2;	;gmelin	1869;	;formula	Cl3P;	;molbase	358
chebi:89984				6-Methyl-3,5-heptadien-2-one		6-Methyl-3,5-heptadiene-2-one	InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4-	6-Methyl-hepta-3,5-diene-2-one	CC(C)=C/C=C\\C(C)=O	(3E)-6-Methyl-3,5-heptadien-2-one	KSKXSFZGARKWOW-XQRVVYSFSA-N	6-Methyl-3,5-Heptadien-2-one	124.181	FEMA 3363	6-Methyl-(E)-3,5-Heptadien-2-one	Methylheptadienone	C8H12O	(3Z)-6-methylhepta-3,5-dien-2-one	6-Methylhepta-3,5-dien-2-one	2-Methylhepta-2,4-dien-6-one	2-Methyl-2,4-heptadien-6-one	6-Methyl-3,5-heptadienone-2				cas	1604-28-0;	;hmdb	HMDB31582;	;pmid	17314143;	;formula	C8H12O
chebi:1933				4-Substituted phenylacetate		C8H7O2R	OC(=O)Cc1ccc([*])cc1	4-Substituted phenylacetate	135.140				kegg	C03768;	;formula	C8H7O2R
chebi:86837				lignin cw compound-3023		InChI=1S/C32H34O10/c1-36-25-15-11-23(19-28(25)38-3)32(41-24-12-6-21(7-13-24)9-16-30(34)39-4)29(20-33)42-26-14-8-22(18-27(26)37-2)10-17-31(35)40-5/h6-19,29,32-33H,20H2,1-5H3/b16-9+,17-10+	IOQHAKNXRTYMLC-CZCYGEDCSA-N	C32H34O10	COC=1C=CC(=CC1OC)C(C(CO)OC=2C=CC(/C=C/C(=O)OC)=CC2OC)OC3=CC=C(C=C3)/C=C/C(=O)OC	578.215197288		chebi:24689		formula	C32H34O10
chebi:53005				Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-26:0)		MIP2C	1358.56280	MHASFCCXBKBCFW-DOTAPBNDSA-N	inositol phosphomannosylinositol phosphoceramide (18:0/26:0)	InChI=1S/C62H121NO26P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(65)61(79)63-41(45(66)42(64)37-35-33-31-29-27-16-14-12-10-8-6-4-2)39-84-90(80,81)89-60-55(76)51(72)52(73)58(57(60)78)87-62-56(77)47(68)46(67)44(86-62)40-85-91(82,83)88-59-53(74)49(70)48(69)50(71)54(59)75/h41-60,62,64-78H,3-40H2,1-2H3,(H,63,79)(H,80,81)(H,82,83)/t41-,42+,43?,44+,45-,46+,47-,48-,49-,50+,51-,52-,53+,54+,55+,56-,57+,58+,59-,60-,62-/m0/s1	C62H121NO26P2	CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](COP(O)(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC	inositol phosphomannosylinositol phosphoceramide (C26)		chebi:65006		pmid	12923229	7957179;	;formula	C62H121NO26P2;	;lipid_maps_instance	LMSP03030003
chebi:132189				5,6-dihydroxy-2'-deoxyuridine		InChI=1S/C9H12N2O7/c12-2-4-3(13)1-5(18-4)11-8(16)6(14)7(15)10-9(11)17/h3-5,12-14,16H,1-2H2,(H,10,15,17)/t3-,4+,5+/m0/s1	C9H12N2O7	2'-deoxy-5,6-dihydroxyuridine	C1(=C(O)C(NC(N1[C@@H]2O[C@H](CO)[C@H](C2)O)=O)=O)O	DHdU	ONQUCILPUGRQOR-VPENINKCSA-N	260.201		chebi:19255		pmid	22817898;	;formula	C9H12N2O7
chebi:75483				phytyl phosphate(2-)		CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\COP([O-])([O-])=O	InChI=1S/C20H41O4P/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-24-25(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H2,21,22,23)/p-2/b20-15+/t18-,19-/m1/s1	C20H39O4P	YRXRHZOKDFCXIB-PYDDKJGSSA-L	phytyl phosphate	phytolmonophosphate	374.49500	(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl phosphate	phytyl monophosphate(2-)				pmid	16361393;	;formula	C20H39O4P;	;metacyc	CPD-7025
chebi:104312				(4S,7S,8S)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		484.611	VUTYSYZKXJFCMD-TWOQFEAHSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C	InChI=1S/C22H36N4O6S/c1-14(2)23-22(28)26-11-15(3)20(31-6)12-25(5)21(27)18-10-17(24-33(7,29)30)8-9-19(18)32-13-16(26)4/h8-10,14-16,20,24H,11-13H2,1-7H3,(H,23,28)/t15-,16-,20+/m0/s1	C22H36N4O6S		chebi:24995		lincs	LSM-15677;	;formula	C22H36N4O6S
chebi:60904				4-hydroxy-L-threonine zwitterion		(2S,3S)-2-ammonio-3,4-dihydroxybutanoate	JBNUARFQOCGDRK-GBXIJSLDSA-N	4-hydroxy-L-threonine	C4H9NO4	(2S,3S)-2-azaniumyl-3,4-dihydroxybutanoate	135.11860	[NH3+][C@@H]([C@H](O)CO)C([O-])=O	InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3+/m1/s1				formula	C4H9NO4
chebi:131097				N-[[(2R,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-fluoro-N-propan-2-ylbenzamide		CC(C)N(C[C@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F	398.471	WDEIHSYLMKRAJI-BHDDXSALSA-N	C23H27FN2O3	InChI=1S/C23H27FN2O3/c1-15(2)25(23(29)18-9-11-19(24)12-10-18)13-20-22(17-7-5-4-6-8-17)21(14-27)26(20)16(3)28/h4-12,15,20-22,27H,13-14H2,1-3H3/t20-,21+,22+/m0/s1				lincs	LSM-42645;	;formula	C23H27FN2O3
chebi:112986				3-(2-methoxyphenyl)-2-phenyl-2-propenoic acid [2-(2,5-dimethylanilino)-2-oxoethyl] ester		NEEGVWAAPDHIGY-UHFFFAOYSA-N	415.482	CC1=CC(=C(C=C1)C)NC(=O)COC(=O)C(=CC2=CC=CC=C2OC)C3=CC=CC=C3	InChI=1S/C26H25NO4/c1-18-13-14-19(2)23(15-18)27-25(28)17-31-26(29)22(20-9-5-4-6-10-20)16-21-11-7-8-12-24(21)30-3/h4-16H,17H2,1-3H3,(H,27,28)	C26H25NO4				lincs	LSM-24396;	;formula	C26H25NO4
chebi:84482				5'-GUUUGGCGACGUCCCACAUGAGCC-3' RNA fragment		Nc1ccn([C@@H]2O[C@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](COP(O)(=O)O[C@@H]%11[C@@H](COP(O)(=O)O[C@@H]%12[C@@H](COP(O)(=O)O[C@@H]%13[C@@H](COP(O)(=O)O[C@@H]%14[C@@H](COP(O)(=O)O[C@@H]%15[C@@H](COP(O)(=O)O[C@@H]%16[C@@H](COP(O)(=O)O[C@@H]%17[C@@H](COP(O)(=O)O[C@@H]%18[C@@H](COP(O)(=O)O[C@@H]%19[C@@H](COP(O)(=O)O[C@@H]%20[C@@H](COP(O)(=O)O[C@@H]%21[C@@H](COP(O)(=O)O[C@@H]%22[C@@H](COP(O)(=O)O[C@@H]%23[C@@H](COP(O)(=O)O[C@@H]%24[C@@H](COP(O)(=O)O[C@@H]%25[C@@H](CO)O[C@H]([C@@H]%25O)n%25cnc%26c%25nc(N)[nH]c%26=O)O[C@H]([C@@H]%24O)n%24ccc(=O)[nH]c%24=O)O[C@H]([C@@H]%23O)n%23ccc(=O)[nH]c%23=O)O[C@H]([C@@H]%22O)n%22ccc(=O)[nH]c%22=O)O[C@H]([C@@H]%21O)n%21cnc%22c%21nc(N)[nH]c%22=O)O[C@H]([C@@H]%20O)n%20cnc%21c%20nc(N)[nH]c%21=O)O[C@H]([C@@H]%19O)n%19ccc(N)nc%19=O)O[C@H]([C@@H]%18O)n%18cnc%19c%18nc(N)[nH]c%19=O)O[C@H]([C@@H]%17O)n%17cnc%18c(N)ncnc%17%18)O[C@H]([C@@H]%16O)n%16ccc(N)nc%16=O)O[C@H]([C@@H]%15O)n%15cnc%16c%15nc(N)[nH]c%16=O)O[C@H]([C@@H]%14O)n%14ccc(=O)[nH]c%14=O)O[C@H]([C@@H]%13O)n%13ccc(N)nc%13=O)O[C@H]([C@@H]%12O)n%12ccc(N)nc%12=O)O[C@H]([C@@H]%11O)n%11ccc(N)nc%11=O)O[C@H]([C@@H]%10O)n%10cnc%11c(N)ncnc%10%11)O[C@H]([C@@H]9O)n9ccc(N)nc9=O)O[C@H]([C@@H]8O)n8cnc9c(N)ncnc89)O[C@H]([C@@H]7O)n7ccc(=O)[nH]c7=O)O[C@H]([C@@H]6O)n6cnc7c6nc(N)[nH]c7=O)O[C@H]([C@@H]5O)n5cnc6c(N)ncnc56)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3ccc(N)nc3=O)[C@@H](OP(O)(O)=O)[C@H]2O)c(=O)n1	InChI=1S/C227H285N89O170P24/c228-90-1-14-293(215(354)266-90)184-115(324)139(463-487(367,368)369)67(440-184)28-416-489(372,373)465-140-71(444-185(116(140)325)294-15-2-91(229)267-216(294)355)35-425-504(402,403)481-157-88(461-203(133(157)342)312-61-261-109-172(312)281-210(242)288-179(109)349)49-437-507(408,409)480-155-83(456-200(131(155)340)309-58-258-106-165(239)250-54-254-169(106)309)44-432-509(412,413)485-160-86(459-206(136(160)345)315-64-264-112-175(315)284-213(245)291-182(112)352)47-435-500(394,395)476-151-78(451-196(127(151)336)305-26-13-102(322)278-227(305)366)39-427-503(400,401)479-153-81(454-198(129(153)338)307-56-256-104-163(237)248-52-252-167(104)307)42-430-496(386,387)469-144-72(445-189(120(144)329)298-19-6-95(233)271-220(298)359)33-423-501(396,397)477-152-80(453-197(128(152)337)306-55-255-103-162(236)247-51-251-166(103)306)41-429-495(384,385)468-143-70(443-188(119(143)328)297-18-5-94(232)270-219(297)358)31-419-491(376,377)466-141-68(441-186(117(141)326)295-16-3-92(230)268-217(295)356)30-418-490(374,375)467-142-69(442-187(118(142)327)296-17-4-93(231)269-218(296)357)32-420-492(378,379)473-149-79(452-194(125(149)334)303-24-11-100(320)276-225(303)364)40-428-506(406,407)483-156-84(457-202(132(156)341)311-60-260-108-171(311)280-209(241)287-178(108)348)45-433-497(388,389)470-145-73(446-190(121(145)330)299-20-7-96(234)272-221(299)360)34-424-502(398,399)478-154-82(455-199(130(154)339)308-57-257-105-164(238)249-53-253-168(105)308)43-431-508(410,411)484-159-85(458-205(135(159)344)314-63-263-111-174(314)283-212(244)290-181(111)351)46-434-498(390,391)471-146-74(447-191(122(146)331)300-21-8-97(235)273-222(300)361)36-426-505(404,405)482-158-89(462-204(134(158)343)313-62-262-110-173(313)282-211(243)289-180(110)350)50-438-510(414,415)486-161-87(460-207(137(161)346)316-65-265-113-176(316)285-214(246)292-183(113)353)48-436-499(392,393)475-150-77(450-195(126(150)335)304-25-12-101(321)277-226(304)365)38-422-494(382,383)474-148-76(449-193(124(148)333)302-23-10-99(319)275-224(302)363)37-421-493(380,381)472-147-75(448-192(123(147)332)301-22-9-98(318)274-223(301)362)29-417-488(370,371)464-138-66(27-317)439-201(114(138)323)310-59-259-107-170(310)279-208(240)286-177(107)347/h1-26,51-89,114-161,184-207,317,323-346H,27-50H2,(H,370,371)(H,372,373)(H,374,375)(H,376,377)(H,378,379)(H,380,381)(H,382,383)(H,384,385)(H,386,387)(H,388,389)(H,390,391)(H,392,393)(H,394,395)(H,396,397)(H,398,399)(H,400,401)(H,402,403)(H,404,405)(H,406,407)(H,408,409)(H,410,411)(H,412,413)(H,414,415)(H2,228,266,354)(H2,229,267,355)(H2,230,268,356)(H2,231,269,357)(H2,232,270,358)(H2,233,271,359)(H2,234,272,360)(H2,235,273,361)(H2,236,247,251)(H2,237,248,252)(H2,238,249,253)(H2,239,250,254)(H,274,318,362)(H,275,319,363)(H,276,320,364)(H,277,321,365)(H,278,322,366)(H2,367,368,369)(H3,240,279,286,347)(H3,241,280,287,348)(H3,242,281,288,349)(H3,243,282,289,350)(H3,244,283,290,351)(H3,245,284,291,352)(H3,246,285,292,353)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-/m1/s1	C227H285N89O170P24	YLANHXFPZFAXCW-LRTNIACYSA-N	GpUpUpUpGpGpCpGpApCpGpUpCpCpCpApCpApUpGpApGpCpC	7723.55640	G-U-U-U-G-G-C-G-A-C-G-U-C-C-C-A-C-A-U-G-A-G-C-C				pmid	12022352;	;formula	C227H285N89O170P24
chebi:61327				1-ethyl-3-methylimidazolium chloride		C6H11ClN2	1-ethyl-3-methyl-1H-imidazol-3-ium chloride	InChI=1S/C6H11N2.ClH/c1-3-8-5-4-7(2)6-8;/h4-6H,3H2,1-2H3;1H/q+1;/p-1	[Cl-].CCn1cc[n+](C)c1	146.61800	BMQZYMYBQZGEEY-UHFFFAOYSA-M				reaxys	5163190;	;formula	C6H11ClN2
chebi:111377				2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-4-thiazolecarbohydrazide		C15H17N5O2S	COC1=CC2=C(C=C1)C(=NNC3=NC(=CS3)C(=O)NN)CCC2	IDFQFWCLAOPALJ-UHFFFAOYSA-N	InChI=1S/C15H17N5O2S/c1-22-10-5-6-11-9(7-10)3-2-4-12(11)19-20-15-17-13(8-23-15)14(21)18-16/h5-8H,2-4,16H2,1H3,(H,17,20)(H,18,21)	331.394				lincs	LSM-22833;	;formula	C15H17N5O2S
chebi:128381				N-[[(4S,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-phenylacetamide		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)CC4=CC=CC=C4)[C@@H](C)CO	526.690	InChI=1S/C29H38N2O5S/c1-21-18-31(22(2)20-32)37(34,35)28-15-14-25(24-12-8-5-9-13-24)17-26(28)36-27(21)19-30(3)29(33)16-23-10-6-4-7-11-23/h4,6-7,10-12,14-15,17,21-22,27,32H,5,8-9,13,16,18-20H2,1-3H3/t21-,22-,27-/m0/s1	YNRAMKWVNRHNLY-BERHBOFZSA-N	C29H38N2O5S		chebi:22160		lincs	LSM-39936;	;formula	C29H38N2O5S
chebi:133185				N-(3-acetamidopropyl)pyrrolidin-2-one		N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide	Acisoga	N-acetylisoputreanine-gamma-lactam	OAUYENAPBFTAQT-UHFFFAOYSA-N	N-(3-acetylaminopropyl)pyrrolidin-2-one	InChI=1S/C9H16N2O2/c1-8(12)10-5-3-7-11-6-2-4-9(11)13/h2-7H2,1H3,(H,10,12)	N1(C(CCC1)=O)CCCNC(=O)C	C9H16N2O2	184.236		chebi:22160	chebi:74223		cas	106692-36-8;	;reaxys	7807247;	;formula	C9H16N2O2;	;pmid	2061374	26317986	7159392	3558558
chebi:31780				lofepramine hydrochloride		1-(4-chlorophenyl)-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)propyl)methylamino)ethan-1-one monohydrochloride	ZWZIQPOLMDPIQM-UHFFFAOYSA-N	455.41880	Lofepramine hydrochloride	InChI=1S/C26H27ClN2O.ClH/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29;/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3;1H	1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]methylamino}ethanone hydrochloride	C26H27ClN2O.HCl	1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl](methyl)amino}ethanone hydrochloride	clopepramine hydrochloride	4'-chloro-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)propyl)methylamino)acetophenone monohydrochloride	Gamonil	Cl[H].CN(CCCN1c2ccccc2CCc2ccccc12)CC(=O)c1ccc(Cl)cc1				beilstein	6555366;	;cas	26786-32-3;	;kegg	D01285;	;formula	C26H27ClN2O.HCl
chebi:83189				phosphatidylinositol monophosphate(3-)		C11H15O16P2R2		chebi:62643		formula	C11H15O16P2R2
chebi:88715				3,5-Dimethoxyphenol		InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3	C8H10O3	XQDNFAMOIPNVES-UHFFFAOYSA-N	154.164	3,5-dimethoxyphenol	C1(=CC(=CC(=C1)OC)OC)O		chebi:51683		hmdb	HMDB59966;	;pmid	19812218	20942244;	;formula	C8H10O3
chebi:64871				(S)-malyl alpha-D-glucosaminide(1-)		294.23530	(2S)-2-[(2-azaniumyl-2-deoxy-alpha-D-glucopyranosyl)oxy]butanedioate	(S)-malyl alpha-D-glucosaminide	C10H16NO9	InChI=1S/C10H17NO9/c11-6-8(16)7(15)4(2-12)20-10(6)19-3(9(17)18)1-5(13)14/h3-4,6-8,10,12,15-16H,1-2,11H2,(H,13,14)(H,17,18)/p-1/t3-,4+,6+,7+,8+,10-/m0/s1	DFSUVSNIIHLGAX-NKQVSKEESA-M	malyl-D-glucosamine	[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC([O-])=O)C([O-])=O	GlcN-Mal(1-)		chebi:63551		metacyc	CPD8J2-2;	;formula	C10H16NO9
chebi:77380				beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo		InChI=1S/C44H77N2O38P/c1-11(53)46-19-22(60)20(58)16(8-50)73-38(19)82-37-35(84-85(70,71)72-3-2-45)27(65)29(13(55)5-47)76-42(37)80-34-28(66)41(77-30-12(54)4-44(69,43(67)68)83-32(30)15(57)7-49)78-31(14(56)6-48)36(34)81-40-26(64)24(62)33(18(10-52)75-40)79-39-25(63)23(61)21(59)17(9-51)74-39/h12-42,47-52,54-66,69H,2-10,45H2,1H3,(H,46,53)(H,67,68)(H,70,71)/t12-,13+,14+,15-,16-,17-,18-,19-,20-,21+,22-,23+,24-,25-,26-,27-,28+,29-,30-,31-,32-,33-,34-,35+,36-,37+,38-,39+,40+,41+,42-,44?/m1/s1	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)CC(O)(O[C@@H]3[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN	1273.04650	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-D-manno-oct-2-ulopyranosonic acid	2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->2)-(5R)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-(5R)-5-[(1S)-1,2-dihydroxyethyl]-alpha-D-lyxopyranosyl-(1->5)-(6R)-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-L-erythro-hex-2-ulopyranosonic acid	beta-D-Gal-(1->4)-beta-D-Glc-(1->4)-[alpha-D-GlcNAc-(1->2)-3-PEA-L-alpha-D-Hep-(1->3)]-L-alpha-D-Hep-(1->5)-Kdo	C44H77N2O38P	N-acetyl-alpha-D-glucosaminyl-(1->2)-3-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-alpha-D-manno-heptosyl-(1->3)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->4)]-L-glycero-alpha-D-manno-heptosyl-(1->5)-3-deoxy-D-manno-oct-2-ulosonic acid	GITSKHJBUVKZQB-ZRYBOVRQSA-N				pmid	24013955;	;formula	C44H77N2O38P
chebi:118124				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[3-(4-morpholinyl)propylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide		395.494	InChI=1S/C20H33N3O5/c24-14-18-17(22-20(26)15-3-1-4-15)6-5-16(28-18)13-19(25)21-7-2-8-23-9-11-27-12-10-23/h5-6,15-18,24H,1-4,7-14H2,(H,21,25)(H,22,26)/t16-,17-,18-/m1/s1	C20H33N3O5	C1CC(C1)C(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCCCN3CCOCC3	AGYKQGZRDSIEQP-KZNAEPCWSA-N				lincs	LSM-29573;	;formula	C20H33N3O5
chebi:112103				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		PWNDPCFAFIGLCA-KHCICDEESA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=NC=C3)C	496.600	InChI=1S/C27H36N4O5/c1-6-7-25(32)29-21-8-9-23-22(14-21)27(34)30(4)16-24(35-5)18(2)15-31(19(3)17-36-23)26(33)20-10-12-28-13-11-20/h8-14,18-19,24H,6-7,15-17H2,1-5H3,(H,29,32)/t18-,19-,24-/m1/s1	C27H36N4O5		chebi:24995		lincs	LSM-23516;	;formula	C27H36N4O5
chebi:38950				(S)-albendazole S-oxide		CCC[S@](=O)c1ccc2[nH]c(NC(=O)OC)nc2c1	C12H15N3O3S	InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/t19-/m0/s1	VXTGHWHFYNYFFV-IBGZPJMESA-N	281.33192	methyl {5-[(S)-propylsulfinyl]-1H-benzimidazol-2-yl}carbamate		chebi:16959		formula	C12H15N3O3S
chebi:107487				1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-4-triazolecarboxamide		451.526	CCCN(CCC)CC1=C(N=NN1C2=NON=C2N)C(=O)NN=CC(=CC3=CC=CC=C3)C	C22H29N9O2	InChI=1S/C22H29N9O2/c1-4-11-30(12-5-2)15-18-19(25-29-31(18)21-20(23)27-33-28-21)22(32)26-24-14-16(3)13-17-9-7-6-8-10-17/h6-10,13-14H,4-5,11-12,15H2,1-3H3,(H2,23,27)(H,26,32)	NRDCILSNYFGEBU-UHFFFAOYSA-N		chebi:18000		lincs	LSM-18842;	;formula	C22H29N9O2
chebi:34036				1,2,3-Trichloropropane		InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2	147.431	CFXQEHVMCRXUSD-UHFFFAOYSA-N	ClCC(Cl)CCl	C3H5Cl3	1,2,3-Trichloropropane				cas	96-18-4;	;kegg	C14400;	;formula	C3H5Cl3
chebi:66672				2alpha-hydroxymaprounic acid 2,3-bis-p-hydroxybenzoate		C44H56O8	XPEVLOSUULAUFH-AHHVVZNJSA-N	D-Friedoolean-14-en-28-oic acid, 1,3-bis((4-hydroxybenzoyl)oxy)-,(1beta,3beta)-	[H][C@@]12CC[C@@]3(C)C4=CC[C@]5(CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)C[C@@H](OC(=O)c1ccc(O)cc1)[C@H](OC(=O)c1ccc(O)cc1)C2(C)C)C(O)=O	(4aS,6bR,8aR,10R,11R,12aR,12bR,14aS,14bS)-10,11-bis[(4-hydroxybenzoyl)oxy]-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydropicene-4a(2H)-carboxylic acid	InChI=1S/C44H56O8/c1-39(2)22-23-44(38(49)50)21-18-32-41(5)19-16-31-40(3,4)35(52-37(48)27-10-14-29(46)15-11-27)30(51-36(47)26-8-12-28(45)13-9-26)24-43(31,7)33(41)17-20-42(32,6)34(44)25-39/h8-15,18,30-31,33-35,45-46H,16-17,19-25H2,1-7H3,(H,49,50)/t30-,31+,33+,34+,35+,41+,42-,43+,44-/m1/s1	712.91060		chebi:36054		cas	155510-78-4;	;pmid	7515410;	;formula	C44H56O8
chebi:77946				anthocyanidin 3-O-sophoroside betaine		an anthocyanidin 3-O-sophoroside	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O	C27H28O15R2				formula	C27H28O15R2
chebi:98472				N-[(2S,4aR,12aS)-2-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide		C28H30FN5O5	InChI=1S/C28H30FN5O5/c1-16-22(14-33(2)32-16)31-26(35)13-20-8-9-23-25(39-20)15-38-24-10-7-19(12-21(24)28(37)34(23)3)30-27(36)17-5-4-6-18(29)11-17/h4-7,10-12,14,20,23,25H,8-9,13,15H2,1-3H3,(H,30,36)(H,31,35)/t20-,23+,25+/m0/s1	CC1=NN(C=C1NC(=O)C[C@@H]2CC[C@@H]3[C@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=CC(=CC=C5)F)C(=O)N3C)C	LLFGMIFPADLUOD-QUURXOELSA-N	535.568				lincs	LSM-9851;	;formula	C28H30FN5O5
chebi:122776				2-methoxy-N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-12-11-19(13-21(23)26(31)29(4)15-24(17)33-6)27-25(30)20-9-7-8-10-22(20)32-5/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18-,24-/m1/s1	C26H35N3O5	IASRPSUKVFSJOB-QZTZHPFYSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C	469.574		chebi:24995		lincs	LSM-34219;	;formula	C26H35N3O5
chebi:59748				phosphoramidous acid		amidodihydroxidophosphorus	81.01100	SXADIBFZNXBEGI-UHFFFAOYSA-N	InChI=1S/H4NO2P/c1-4(2)3/h2-3H,1H2	H4NO2P	NP(O)O				formula	H4NO2P
chebi:91614				(2S)-2-amino-N-[(2S,3S,4R)-5-[6-(dimethylamino)-9-purinyl]-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl]-3-(4-methoxyphenyl)propanamide		471.510	InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22?/m0/s1	CN(C)C1=NC=NC2=C1N=CN2C3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OC)N)O	RXWNCPJZOCPEPQ-DYKMBDCPSA-N	C22H29N7O5		chebi:36987		lincs	LSM-1431;	;formula	C22H29N7O5
chebi:94670				6-methyl-1,1-dioxo-3,4-dihydro-2H-1-benzothiopyran-7-sulfonamide		275.347	CC1=C(C=C2C(=C1)CCCS2(=O)=O)S(=O)(=O)N	C10H13NO4S2	FNQQBFNIYODEMB-UHFFFAOYSA-N	InChI=1S/C10H13NO4S2/c1-7-5-8-3-2-4-16(12,13)10(8)6-9(7)17(11,14)15/h5-6H,2-4H2,1H3,(H2,11,14,15)				lincs	LSM-5683;	;formula	C10H13NO4S2
chebi:122842				N-[(1S,3R,4aS,9aR)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		GLTVTIDBZPANQC-LBEPQCADSA-N	InChI=1S/C26H28N2O7/c29-12-23-25-19(9-17(34-23)10-24(30)27-11-14-1-2-14)18-8-16(4-6-20(18)35-25)28-26(31)15-3-5-21-22(7-15)33-13-32-21/h3-8,14,17,19,23,25,29H,1-2,9-13H2,(H,27,30)(H,28,31)/t17-,19+,23+,25-/m1/s1	480.511	C26H28N2O7	C1CC1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6				lincs	LSM-34285;	;formula	C26H28N2O7
chebi:69634				7beta,15alpha,22-trihydroxyhopane		InChI=1S/C30H52O3/c1-25(2)13-9-14-28(6)21-11-10-20-27(5)15-12-18(26(3,4)33)19(27)16-23(31)29(20,7)30(21,8)24(32)17-22(25)28/h18-24,31-33H,9-17H2,1-8H3/t18-,19-,20+,21+,22-,23-,24-,27-,28+,29-,30-/m0/s1	460.73210	MUDIIOVXLJPGOB-HJXUHABWSA-N	C30H52O3	CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@H](O)[C@@]12C	(7beta,15alpha)-hopane-7,15,22-triol				pmid	21995505;	;formula	C30H52O3;	;reaxys	21969321
chebi:104814				N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide		C29H42FN3O6S	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C	KDWFAOIYLGHTDK-STFWXSJUSA-N	InChI=1S/C29H42FN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21-,22-,28-/m0/s1	579.726		chebi:24995		lincs	LSM-16177;	;formula	C29H42FN3O6S
chebi:51252				calix[6]arene		540.73524	heptacyclo[31.3.1.1(3,7).1(9,13).1(15,19).1(21,25).1(27,31)]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene	C1c2cccc(Cc3cccc(Cc4cccc(Cc5cccc(Cc6cccc(Cc7cccc1c7)c6)c5)c4)c3)c2	C42H36	InChI=1S/C42H36/c1-7-31-19-32(8-1)26-34-10-3-12-36(21-34)28-38-14-5-16-40(23-38)30-42-18-6-17-41(24-42)29-39-15-4-13-37(22-39)27-35-11-2-9-33(20-35)25-31/h1-24H,25-30H2	MMYYTPYDNCIFJU-UHFFFAOYSA-N				formula	C42H36
chebi:80927				3,5-Dinitroguaiacol		InChI=1S/C7H6N2O6/c1-15-7-5(9(13)14)2-4(8(11)12)3-6(7)10/h2-3,10H,1H3	COc1c(O)cc(cc1[N+]([O-])=O)[N+]([O-])=O	214.13230	C7H6N2O6	BWXKGZVAOLOFJU-UHFFFAOYSA-N				cas	63975-57-5;	;kegg	C17101;	;formula	C7H6N2O6
chebi:119515				(2S)-2-[(4R,5R)-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		446.537	SJHPEWGCSFZDDK-JLHGSKIFSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@H]1CNC)[C@@H](C)CO	C23H27FN2O4S	InChI=1S/C23H27FN2O4S/c1-16-14-26(17(2)15-27)31(28,29)23-11-9-18(12-21(23)30-22(16)13-25-3)8-10-19-6-4-5-7-20(19)24/h4-7,9,11-12,16-17,22,25,27H,13-15H2,1-3H3/t16-,17+,22+/m1/s1				lincs	LSM-30962;	;formula	C23H27FN2O4S
chebi:70731				UDP-N-acetyl-alpha-D-mannosaminouronate(3-)		InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8+,9-,10-,11+,12-,13+,14-,16-/m1/s1	618.31340	C17H22N3O18P2	UDP-N-acetyl-alpha-D-mannosaminouronate	CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O	DZOGQXKQLXAPND-XHUKORKBSA-K		chebi:58578		metacyc	UDP-NAC-MANNOS;	;formula	C17H22N3O18P2
chebi:87595				1-isopropoxyacetone		116.15830	C6H12O2	InChI=1S/C6H12O2/c1-5(2)8-4-6(3)7/h5H,4H2,1-3H3	SICINPWJIHTHON-UHFFFAOYSA-N	1-[(propan-2-yl)oxy]propan-2-one	1-(1-methylethoxy)-2-propanone	CC(C)OCC(C)=O		chebi:51867	chebi:25698		reaxys	1699876;	;formula	C6H12O2
chebi:37124				guanosine bisphosphate		guanosine bisphosphates		chebi:24455		formula	
chebi:72357				phosphatidylethanolamine 48:1		PE(48:1)	C53H104NO8P	phosphatidylethanolamine(48:1)	914.3738	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PE 48:1		chebi:64612		formula	C53H104NO8P
chebi:92316				carbamimidothioic acid 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl ester		UMJUNUMSJDTYTM-UHFFFAOYSA-N	C16H17N3O3S	InChI=1S/C16H17N3O3S/c17-16(18)23-10-9-12-3-7-15(8-4-12)22-11-13-1-5-14(6-2-13)19(20)21/h1-8H,9-11H2,(H3,17,18)	C1=CC(=CC=C1CCSC(=N)N)OCC2=CC=C(C=C2)[N+](=O)[O-]	331.391				lincs	LSM-2384;	;formula	C16H17N3O3S
chebi:17987		chebi:13888	chebi:22742	chebi:3053		benzyl alcohol		108.13782	Benzenemethanol	benzylic alcohol	phenylmethanol	alcoholum benzylicum	benzenecarbinol	WVDDGKGOMKODPV-UHFFFAOYSA-N	benzyl alcohol	InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2	Phenylcarbinol	Benzylalkohol	(hydroxymethyl)benzene	phenylmethyl alcohol	alpha-Hydroxytoluene	Benzyl alcohol	OCc1ccccc1	Phenylmethanol	C7H8O	Hydroxymethylbenzene	alcool benzylique	alpha-toluenol	Aromatic alcohol		chebi:22743		wikipedia	Benzyl_Alcohol;	;um-bbd_compid	c0278;	;kegg	C00556	D00077	C03485;	;formula	C7H8O;	;beilstein	878307;	;metacyc	BENZYL-ALCOHOL;	;knapsack	C00029811;	;reaxys	878307;	;cas	100-51-6;	;hmdb	HMDB03119;	;gmelin	26514;	;pmid	22036973	21557223	11766131
chebi:93069				5-chloro-N4-(cyclopropylmethyl)-2-methyl-N4-propyl-N6-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine		InChI=1S/C18H20Cl4N4/c1-3-6-26(9-11-4-5-11)18-15(22)17(23-10(2)24-18)25-16-13(20)7-12(19)8-14(16)21/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)	KNADXBVKFAUMCR-UHFFFAOYSA-N	C18H20Cl4N4	434.191	CCCN(CC1CC1)C2=NC(=NC(=C2Cl)NC3=C(C=C(C=C3Cl)Cl)Cl)C		chebi:23665		lincs	LSM-3360;	;formula	C18H20Cl4N4
chebi:100635				(2S,3S,3aR,9bR)-N2-(cyclopropylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-6-oxo-N1-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-1,2-dicarboxamide		InChI=1S/C27H34N4O5/c1-15(2)29-27(35)31-23-20(21(14-32)24(31)25(33)28-12-16-4-5-16)13-30-22(23)11-10-19(26(30)34)17-6-8-18(36-3)9-7-17/h6-11,15-16,20-21,23-24,32H,4-5,12-14H2,1-3H3,(H,28,33)(H,29,35)/t20-,21-,23+,24-/m0/s1	KGEBAFQSPNEEIE-ZQRMPTRQSA-N	C27H34N4O5	CC(C)NC(=O)N1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=C(C=C4)OC)[C@@H]([C@H]1C(=O)NCC5CC5)CO	494.584				lincs	LSM-12009;	;formula	C27H34N4O5
chebi:31873				Myxalamid B		QQZJCNSHAVQKIC-DDKJXSSXSA-N	401.583	Myxalamid B	InChI=1S/C25H39NO3/c1-18(2)15-21(5)24(28)22(6)16-19(3)13-11-9-8-10-12-14-20(4)25(29)26-23(7)17-27/h8-16,18,22-24,27-28H,17H2,1-7H3,(H,26,29)/b9-8-,12-10+,13-11+,19-16+,20-14+,21-15+/t22-,23+,24+/m1/s1	C25H39NO3	CC(C)\\C=C(/C)[C@H](O)[C@H](C)\\C=C(C)\\C=C\\C=C/C=C/C=C(\\C)C(=O)N[C@@H](C)CO		chebi:29348		cas	86934-10-3;	;kegg	C12159;	;formula	C25H39NO3
chebi:17768		chebi:7222	chebi:21629	chebi:12473		N-acetylputrescine		InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)	130.18824	N-(4-aminobutyl)acetamide	C6H14N2O	KLZGKIDSEJWEDW-UHFFFAOYSA-N	N-Acetylputrescine	CC(=O)NCCCCN		chebi:35414		kegg	C02714;	;hmdb	HMDB02064;	;formula	C6H14N2O;	;cas	18233-70-0	5699-41-2;	;reaxys	1749697;	;pmid	16232710	10198034	2320051	22770225	7817785	6257381	8955325	2775189	8441357	23081916	7092834	894508	7630314	15073218	197226	3627168	7663691	7406885;	;metacyc	CPD-569
chebi:76409				(2E,11Z,14Z)-icosatrienoyl-CoA(4-)		C41H64N7O17P3S	(2E,11Z,14Z)-eicosatrienoyl-CoA	(2E,11Z,14Z)-eicosatrienoyl-coenzyme A(4-)	(2E,11Z,14Z)-eicosatrienoyl-CoA(4-)	CCCCC\\C=C/C\\C=C/CCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,20-21,28-30,34-36,40,51-52H,4-7,10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1	2trans,11cis,14cis-icosatrienoyl-CoA(4-)	1051.97000	JLHULLPFTGLIGF-DBYUABGNSA-J	(2E,11Z,14Z)-icosatrienoyl-coenzyme A(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,11Z,14Z)-icosa-2,11,14-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}		chebi:58856		formula	C41H64N7O17P3S
chebi:75458				carbonyl cyanide p-trifluoromethoxyphenylhydrazone		FCCP	FC(F)(F)Oc1ccc(NN=C(C#N)C#N)cc1	254.16810	C10H5F3N4O	InChI=1S/C10H5F3N4O/c11-10(12,13)18-9-3-1-7(2-4-9)16-17-8(5-14)6-15/h1-4,16H	{[4-(trifluoromethoxy)phenyl]hydrazono}malononitrile	Carbonyl cyanide 4-trifluoromethoxyphenylhydrazone	BMZRVOVNUMQTIN-UHFFFAOYSA-N		chebi:18379	chebi:35618		wikipedia	Carbonyl_cyanide-p-trifluoromethoxyphenylhydrazone;	;lincs	LSM-2317;	;formula	C10H5F3N4O;	;cas	370-86-5;	;patent	WO2007016419	US2002045621;	;reaxys	4693268;	;pmid	23832656	23376829	23626747	23851285	23376234	23876326	23645464	21308897	23891695	20445170	23529126	22343009	23830853;	;metacyc	CPD-10715
chebi:127673				3-[4-[(8S,9S,10R)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide		C30H41N3O3	InChI=1S/C30H41N3O3/c1-31(2)30(35)26-7-5-6-25(18-26)23-8-10-24(11-9-23)29-27-20-32(19-22-12-16-36-17-13-22)14-3-4-15-33(27)28(29)21-34/h5-11,18,22,27-29,34H,3-4,12-17,19-21H2,1-2H3/t27-,28+,29+/m1/s1	491.666	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)CC5CCOCC5	HTOXPRASVGCNJV-ULNSLHSMSA-N				lincs	LSM-39230;	;formula	C30H41N3O3
chebi:82455				1,4-Dimethylphenanthrene		206.28240	InChI=1S/C16H14/c1-11-7-8-12(2)16-14(11)10-9-13-5-3-4-6-15(13)16/h3-10H,1-2H3	C16H14	Cc1ccc(C)c2c1ccc1ccccc21	DWMAJXVIIUYYOH-UHFFFAOYSA-N				cas	22349-59-3;	;kegg	C19407;	;formula	C16H14
chebi:23577				decaprenol		decaprenols		chebi:26199		
chebi:85608				(1S,2S)-ormaplatin		VPOCYEOOFRNHNL-LOAWPBJCSA-J	451.08500	InChI=1S/C6H14N2.4ClH.Pt/c7-5-3-1-2-4-6(5)8;;;;;/h5-6H,1-4,7-8H2;4*1H;/q;;;;;+4/p-4/t5-,6-;;;;;/m0...../s1	tetrachloro[(1S,2S)-cyclohexane-1,2-diamine-kappa(2)N,N']platinum	C6H14Cl4N2Pt	Cl[Pt--]1(Cl)(Cl)(Cl)[NH2+][C@H]2CCCC[C@@H]2[NH2+]1		chebi:85604		reaxys	26146254;	;formula	C6H14Cl4N2Pt
chebi:67312				17-defurano-17-oxosalannin		LGQIDAUSKKGKHE-RYKSROFQSA-N	C30H40O9	InChI=1S/C30H40O9/c1-9-14(2)27(34)39-21-12-20(37-16(4)31)28(5)13-36-24-25(28)29(21,6)19(11-22(33)35-8)30(7)23-15(3)17(32)10-18(23)38-26(24)30/h9,18-21,24-26H,10-13H2,1-8H3/b14-9+/t18-,19-,20-,21+,24-,25+,26-,28-,29+,30-/m1/s1	(2aR,3R,5S,5aR,6R,6aR,9aR,10aS,10bR,10cR)-3-(acetyloxy)-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-8-oxo-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-5-yl (2E)-2-methylbut-2-enoate	544.63320	COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3CC(=O)C(C)=C23)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3OC(C)=O)OC(=O)C(\\C)=C\\C		chebi:25248	chebi:36130	chebi:47622	chebi:51689		reaxys	21448582;	;formula	C30H40O9;	;pmid	21381696	21263200
chebi:124263				1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(4-methoxyphenyl)urea		456.536	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CNC)[C@@H](C)CO	MNZQRFVQCQGZAM-QYWGDWMGSA-N	InChI=1S/C24H32N4O5/c1-15-13-28(16(2)14-29)23(30)19-6-5-7-20(22(19)33-21(15)12-25-3)27-24(31)26-17-8-10-18(32-4)11-9-17/h5-11,15-16,21,25,29H,12-14H2,1-4H3,(H2,26,27,31)/t15-,16-,21-/m0/s1	C24H32N4O5				lincs	LSM-35705;	;formula	C24H32N4O5
chebi:21306				L-glutamic acid 5-methyl ester		glutamic acid gamma-methyl ester	L-glutamic acid 5-methyl ester	5-methyl L-glutamate	(S)-2-aminopentanedioic acid 5-methyl ester		chebi:83822		formula	
chebi:68477				alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc		C26H45NO20	alpha-L-fucosyl-(1->3)-[alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosamine	Galalpha1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta	alpha-L-fucopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C26H45NO20/c1-6-12(32)15(35)17(37)24(41-6)46-21-11(27-7(2)31)23(40)42-10(5-30)20(21)45-26-19(39)22(14(34)9(4-29)44-26)47-25-18(38)16(36)13(33)8(3-28)43-25/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13-,14-,15+,16-,17-,18+,19+,20+,21+,22-,23+,24-,25+,26-/m0/s1	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	WVQFNDOCPKKOKN-AALLDIECSA-N	691.63020	alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc	Gala1-3Galb1-4(Fuca1-3)GlcNAcb				pmid	19443021	25568069;	;formula	C26H45NO20
chebi:26661				shidasterone		C27H42O6	InChI=1S/C27H42O6/c1-23(2)9-8-22(33-23)26(5,31)21-7-11-27(32)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-32H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22?,24+,25+,26+,27+/m0/s1	JWXMXJQGIRXWDG-SASGHFKCSA-N	462.61878	2beta,3beta,14,20-tetrahydroxy-22,25-epoxy-5beta-cholest-7-en-6-one	[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)C1CCC(C)(C)O1	22,25-Oxido-5beta-cholest-7-en-6-one-2beta,3beta,14alpha,20-tetrol		chebi:36883	chebi:36836		cas	26361-67-1;	;formula	C27H42O6
chebi:127974				(6S,7R,8S)-4-[(2-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C28H23FN2O3	JVSILEAOSOYGNI-RGSZASNESA-N	454.493	C1[C@@H]2[C@H]([C@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5	InChI=1S/C28H23FN2O3/c29-23-9-5-4-8-22(23)28(34)30-16-24-27(25(18-32)31(24)26(33)17-30)21-14-12-20(13-15-21)11-10-19-6-2-1-3-7-19/h1-9,12-15,24-25,27,32H,16-18H2/t24-,25-,27-/m1/s1				lincs	LSM-39530;	;formula	C28H23FN2O3
chebi:2185				6-geranylchrysin		CC(C)=CCC\\C(C)=C\\Cc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1	InChI=1S/C25H26O4/c1-16(2)8-7-9-17(3)12-13-19-20(26)14-23-24(25(19)28)21(27)15-22(29-23)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,26,28H,7,9,13H2,1-3H3/b17-12+	6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2-phenyl-4H-1-benzopyran-4-one	ZGOCQRKXVIGZMZ-SFQUDFHCSA-N	390.47150	C25H26O4		chebi:52267		kegg	C11574;	;reaxys	8873310;	;formula	C25H26O4
chebi:91804				2-(6-amino-2-anilino-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol		C1=CC=C(C=C1)NC2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)CO)O)O	C16H18N6O4	358.353	InChI=1S/C16H18N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H3,17,19,20,21)	SCNILGOVBBRMBK-UHFFFAOYSA-N		chebi:26394		lincs	LSM-1705;	;formula	C16H18N6O4
chebi:75464				D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-Glu		N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O	C45H65N9O28	1180.04110	(gamma-D-Glu)9	InChI=1S/C45H65N9O28/c46-19(37(65)66)1-10-28(55)47-20(38(67)68)2-11-29(56)48-21(39(69)70)3-12-30(57)49-22(40(71)72)4-13-31(58)50-23(41(73)74)5-14-32(59)51-24(42(75)76)6-15-33(60)52-25(43(77)78)7-16-34(61)53-26(44(79)80)8-17-35(62)54-27(45(81)82)9-18-36(63)64/h19-27H,1-18,46H2,(H,47,55)(H,48,56)(H,49,57)(H,50,58)(H,51,59)(H,52,60)(H,53,61)(H,54,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)/t19-,20-,21-,22-,23-,24-,25-,26-,27-/m1/s1	(D-gamma-Glu)9	D-gamma-glutamyl-D-gamma-glutamyl-D-gamma-glutamyl-D-gamma-glutamyl-D-gamma-glutamyl-D-gamma-glutamyl-D-gamma-glutamyl-D-gamma-glutamyl-D-glutamic acid	XWEIRHOFOHTVMX-VBCUAXOFSA-N		chebi:25676		pmid	15322045;	;formula	C45H65N9O28
chebi:122015				LSM-33458		InChI=1S/C26H29N3O5/c1-4-28(5-2)14-7-15-29-22(17-10-12-27-13-11-17)21(24(31)26(29)32)23(30)20-16-18-8-6-9-19(33-3)25(18)34-20/h6,8-13,16,21-22H,4-5,7,14-15H2,1-3H3	XAZDYEPMILUFDK-UHFFFAOYSA-N	C26H29N3O5	463.527	CCN(CC)CCCN1C(C(C(=O)C1=O)C(=O)C2=CC3=C(O2)C(=CC=C3)OC)C4=CC=NC=C4				lincs	LSM-33458;	;formula	C26H29N3O5
chebi:92238				4-[4-(phenylmethyl)-1-piperidinyl]thieno[2,3-d]pyrimidine		AJQCKNBBHOVJGO-UHFFFAOYSA-N	C18H19N3S	C1CN(CCC1CC2=CC=CC=C2)C3=C4C=CSC4=NC=N3	309.430	InChI=1S/C18H19N3S/c1-2-4-14(5-3-1)12-15-6-9-21(10-7-15)17-16-8-11-22-18(16)20-13-19-17/h1-5,8,11,13,15H,6-7,9-10,12H2				lincs	LSM-2288;	;formula	C18H19N3S
chebi:120124				2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]-2-oxanyl]acetic acid methyl ester		InChI=1S/C16H23NO7S/c1-22-11-3-6-13(7-4-11)25(20,21)17-14-8-5-12(9-16(19)23-2)24-15(14)10-18/h3-4,6-7,12,14-15,17-18H,5,8-10H2,1-2H3/t12-,14+,15-/m1/s1	C16H23NO7S	373.423	PJOLWCYMJOXMFX-VHDGCEQUSA-N	COC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CC(=O)OC				lincs	LSM-31567;	;formula	C16H23NO7S
chebi:99545				2-[(2R,4aR,12aS)-8-[[(2-chloroanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[3-(4-morpholinyl)propyl]acetamide		MRBZRZGKCPBOJB-FZBZCGEPSA-N	600.107	InChI=1S/C30H38ClN5O6/c1-35-25-9-8-21(18-28(37)32-11-4-12-36-13-15-40-16-14-36)42-27(25)19-41-26-10-7-20(17-22(26)29(35)38)33-30(39)34-24-6-3-2-5-23(24)31/h2-3,5-7,10,17,21,25,27H,4,8-9,11-16,18-19H2,1H3,(H,32,37)(H2,33,34,39)/t21-,25-,27-/m1/s1	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4Cl)CC(=O)NCCCN5CCOCC5	C30H38ClN5O6				lincs	LSM-10924;	;formula	C30H38ClN5O6
chebi:123129				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		441.478	C23H27N3O6	COCCNC(=O)C[C@@H]1C[C@H]2[C@@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CN=CC=C4	IZHKYGZZVSGRFT-UPSSIMKTSA-N	InChI=1S/C23H27N3O6/c1-30-8-7-25-21(28)11-16-10-18-17-9-15(26-23(29)14-3-2-6-24-12-14)4-5-19(17)32-22(18)20(13-27)31-16/h2-6,9,12,16,18,20,22,27H,7-8,10-11,13H2,1H3,(H,25,28)(H,26,29)/t16-,18+,20-,22-/m0/s1				lincs	LSM-34571;	;formula	C23H27N3O6
chebi:128705				N-[[(4R,5S)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide		C26H33FN2O6S2	CZHSEBKISOBDGL-MPCDZSKCSA-N	InChI=1S/C26H33FN2O6S2/c1-18-15-29(19(2)17-30)37(33,34)26-13-8-21(20-6-4-5-7-20)14-24(26)35-25(18)16-28(3)36(31,32)23-11-9-22(27)10-12-23/h6,8-14,18-19,25,30H,4-5,7,15-17H2,1-3H3/t18-,19-,25-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	552.682		chebi:35358		lincs	LSM-40259;	;formula	C26H33FN2O6S2
chebi:62112				11-deoxycorticosterone-21-hemisuccinate		C25H34O6	21-hydroxyprogesterone 21-hemisuccinate	InChI=1S/C25H34O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h13,17-20H,3-12,14H2,1-2H3,(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1	P4-21-HS	4-(progesteron-21-yloxy)-4-oxobutanoic acid	succinic acid mono-(3,20-dioxo-pregn-4-en-21-yl ester)	21-(3-Carboxy-1-oxopropoxy)pregn-4-ene-3,20-dione	21-hydroxyprogesterone 21-(hydrogen succinate)	430.53390	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(=O)COC(=O)CCC(O)=O	4-[(3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoic acid	11-Deoxycorticosterone hydrogen succinate	21-hydroxypregn-4-ene-3,20-dione 21-(hydrogen succinate)	deoxycorticosterone-21-hemisuccinate	CYWICJWKZPXJSA-PQWRYPMOSA-N		chebi:36885	chebi:36244	chebi:47909		cas	10215-74-4;	;kegg	C15425;	;reaxys	2513401;	;formula	C25H34O6;	;pmid	18791859
chebi:2734				Anisessine		Anisessine	InChI=1S/C20H19N3O3/c1-2-26-20(25)14-8-4-6-10-16(14)21-17-11-12-23-18(17)22-15-9-5-3-7-13(15)19(23)24/h3-10,17,21H,2,11-12H2,1H3	C20H19N3O3	XESDUHSYWZBXPQ-UHFFFAOYSA-N	349.384	CCOC(=O)c1ccccc1NC1CCn2c1nc1ccccc1c2=O				cas	16688-20-3;	;kegg	C10637;	;knapsack	C00002133;	;formula	C20H19N3O3
chebi:129870				2-(dimethylamino)-1-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[oxo(3-pyridinyl)methyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		InChI=1S/C27H33N5O4/c1-30(2)15-23(34)31-11-8-27(9-12-31)17-32(26(35)18-5-4-10-28-14-18)22(16-33)25-24(27)20-7-6-19(36-3)13-21(20)29-25/h4-7,10,13-14,22,29,33H,8-9,11-12,15-17H2,1-3H3/t22-/m1/s1	491.583	XZKQJEPKKLKDAY-JOCHJYFZSA-N	CN(C)CC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5=CN=CC=C5	C27H33N5O4				lincs	LSM-41421;	;formula	C27H33N5O4
chebi:70773				capsazepine		N-(2-[4-chlorophenyl]ethyl)-1,3,4,5-tetrahydro-7,8-dihydroxy-2H-2-benzazepine-2-carbothioamide	DRCMAZOSEIMCHM-UHFFFAOYSA-N	Oc1cc2CCCN(Cc2cc1O)C(=S)NCCc1ccc(Cl)cc1	capsazepin	InChI=1S/C19H21ClN2O2S/c20-16-5-3-13(4-6-16)7-8-21-19(25)22-9-1-2-14-10-17(23)18(24)11-15(14)12-22/h3-6,10-11,23-24H,1-2,7-9,12H2,(H,21,25)	ST50826300	N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2H-2-benzazepine-2-carbothioamide	2-[2-(4-chlorophenyl)ethylamino-thiocarbonyl]-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-2-benzazepine	C19H21ClN2O2S	376.90000	N-[2-(4-chlorophenyl)ethyl]-1,3,4,5-tetrahydro-7,8-dihydroxy-2H-2-benzazepine-2-carbothioamide				wikipedia	Capsazepine;	;lincs	LSM-2983;	;formula	C19H21ClN2O2S;	;cas	138977-28-3;	;reaxys	7047754;	;pmid	8027976	1422598	22922338	14757700	9257928	18230728	15032662	9197280	20719804	9126180
chebi:58064				taurocyamine zwitterion		C3H9N3O3S	2-{[amino(iminio)methyl]amino}ethanesulfonate	InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)	JKLRIMRKZBSSED-UHFFFAOYSA-N	taurocyamine	NC(=[NH2+])NCCS([O-])(=O)=O	167.18700				formula	C3H9N3O3S
chebi:102858				2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide		LOZCXWBJFMLABO-ZSYWTGECSA-N	C1CCC(CC1)CNC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3CCC(F)(F)F)O	InChI=1S/C21H35F3N2O4/c22-21(23,24)8-9-26-12-16(27)13-29-14-19-18(26)7-6-17(30-19)10-20(28)25-11-15-4-2-1-3-5-15/h15-19,27H,1-14H2,(H,25,28)/t16-,17+,18-,19+/m0/s1	C21H35F3N2O4	436.510				lincs	LSM-14204;	;formula	C21H35F3N2O4
chebi:108127				2-(4-chlorophenoxy)-N-(2-thiophen-2-yl-3-imidazo[1,2-a]pyridinyl)acetamide		C19H14ClN3O2S	383.853	ORMCSTJORVCAJC-UHFFFAOYSA-N	C1=CC2=NC(=C(N2C=C1)NC(=O)COC3=CC=C(C=C3)Cl)C4=CC=CS4	InChI=1S/C19H14ClN3O2S/c20-13-6-8-14(9-7-13)25-12-17(24)22-19-18(15-4-3-11-26-15)21-16-5-1-2-10-23(16)19/h1-11H,12H2,(H,22,24)				lincs	LSM-19504;	;formula	C19H14ClN3O2S
chebi:46736				trioxidane		JSPLKZUTYZBBKA-UHFFFAOYSA-N	HOOOH	[H]OOO[H]	InChI=1S/H2O3/c1-3-2/h1-2H	H2O3	trioxidane	50.01408				gmelin	200290;	;formula	H2O3
chebi:116268				5-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-1-piperidinyl)thieno[2,3-d]pyrimidine		InChI=1S/C21H25N3O2S/c1-13-7-9-24(10-8-13)20-19-16(12-27-21(19)23-14(2)22-20)15-5-6-17(25-3)18(11-15)26-4/h5-6,11-13H,7-10H2,1-4H3	CC1CCN(CC1)C2=C3C(=CSC3=NC(=N2)C)C4=CC(=C(C=C4)OC)OC	C21H25N3O2S	QAXNAVOAQMKWLX-UHFFFAOYSA-N	383.509		chebi:51681		lincs	LSM-27723;	;formula	C21H25N3O2S
chebi:123905				N-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		OSDYIDHMEFCWIS-LGVUCKNBSA-N	C29H39N3O4	InChI=1S/C29H39N3O4/c1-20-16-32(21(2)19-33)29(35)15-24-14-25(30-28(34)13-22-7-5-4-6-8-22)11-12-26(24)36-27(20)18-31(3)17-23-9-10-23/h4-8,11-12,14,20-21,23,27,33H,9-10,13,15-19H2,1-3H3,(H,30,34)/t20-,21-,27-/m1/s1	493.639	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO		chebi:22160		lincs	LSM-35347;	;formula	C29H39N3O4
chebi:71722				phosphatidylethanolamine 34:3 zwitterion		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	PE(34:3)	PE 34:3	phosphatidylethanolamine(34:3)	C39H72NO8P		chebi:64612		formula	C39H72NO8P
chebi:124563				N-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO	InChI=1S/C28H31FN4O6S/c1-18-15-33(19(2)17-34)28(36)24-14-22(31-27(35)20-10-12-30-13-11-20)6-9-25(24)39-26(18)16-32(3)40(37,38)23-7-4-21(29)5-8-23/h4-14,18-19,26,34H,15-17H2,1-3H3,(H,31,35)/t18-,19+,26-/m1/s1	SQBTVDLOUYEYHC-UYXZNNOOSA-N	C28H31FN4O6S	570.634		chebi:35358		lincs	LSM-36005;	;formula	C28H31FN4O6S
chebi:117267				4-[[1-azepanyl(oxo)methyl]amino]benzoic acid ethyl ester		InChI=1S/C16H22N2O3/c1-2-21-15(19)13-7-9-14(10-8-13)17-16(20)18-11-5-3-4-6-12-18/h7-10H,2-6,11-12H2,1H3,(H,17,20)	MRDBXIHGMCDHLT-UHFFFAOYSA-N	C16H22N2O3	290.358	CCOC(=O)C1=CC=C(C=C1)NC(=O)N2CCCCCC2		chebi:36054		lincs	LSM-28716;	;formula	C16H22N2O3
chebi:71517				2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phospho-L-serine(1-)		UPNGZNGTSDAVMT-JAQDALRISA-M	(2S,8S,12E,16E,20E)-2-azaniumyl-13,17,21,25-tetramethyl-5-oxido-8-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-4,6,10-trioxa-5-phosphahexacosa-12,16,20,24-tetraen-1-oate 5-oxide	archaetidylserine	803.07920	C46H77NO8P	InChI=1S/C46H78NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h17-18,21-22,25-26,29-30,44-45H,11-16,19-20,23-24,27-28,31-35,47H2,1-10H3,(H,48,49)(H,50,51)/p-1/b38-21+,39-22+,40-25+,41-26+,42-29+,43-30+/t44-,45-/m0/s1	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COC[C@@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C		chebi:62643		pmid	23055819;	;formula	C46H77NO8P;	;metacyc	CPD-10741
chebi:96126				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(3-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC(=CC=C3)OC)N=N2)[C@H](C)CO	459.583	InChI=1S/C24H37N5O4/c1-18-12-29(19(2)16-30)24(31)9-6-10-28-14-21(25-26-28)17-33-23(18)15-27(3)13-20-7-5-8-22(11-20)32-4/h5,7-8,11,14,18-19,23,30H,6,9-10,12-13,15-17H2,1-4H3/t18-,19-,23-/m1/s1	RQWMQWHENJCHFR-DNVFCKCGSA-N	C24H37N5O4		chebi:24995		lincs	LSM-7505;	;formula	C24H37N5O4
chebi:75627				icosan-1-ol		BTFJIXJJCSYFAL-UHFFFAOYSA-N	arachidic alcohol	icosan-1-ol	298.54690	eicosan-1-ol	C20H42O	CCCCCCCCCCCCCCCCCCCCO	1-eicosanol	arachidyl alcohol	InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3	eicosyl alcohol		chebi:77396	chebi:78139		wikipedia	Arachidyl_alcohol;	;formula	C20H42O;	;lipid_maps_instance	LMFA05000221;	;cas	629-96-9;	;metacyc	CPD-7869;	;reaxys	1705104
chebi:47133				5'-chloro-5'-deoxyadenosine		Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O	5'-chloro-5'-deoxyadenosine	C10H12ClN5O3	5'-chloroadenosine	5'-CHLORO-5'-DEOXYADENOSINE	285.68688	IYSNPOMTKFZDHZ-KQYNXXCUSA-N	InChI=1S/C10H12ClN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1		chebi:22260		cas	892-48-8;	;beilstein	624885;	;pdbechem	5CD;	;gmelin	697760;	;formula	C10H12ClN5O3
chebi:107974				LSM-19351		InChI=1S/C25H29N3O2/c1-14-10-19-20(11-15(14)2)28-24(17-6-8-18(9-7-17)26-16(3)29)23-21(27-19)12-25(4,5)13-22(23)30/h6-11,23-24,28H,12-13H2,1-5H3,(H,26,29)	403.518	CC1=CC2=C(C=C1C)N=C3CC(CC(=O)C3C(N2)C4=CC=C(C=C4)NC(=O)C)(C)C	WVJPABJAYYPHQO-UHFFFAOYSA-N	C25H29N3O2				lincs	LSM-19351;	;formula	C25H29N3O2
chebi:58393				aureusidin-6-olate		WBEFUVAYFSOUEA-PQMHYQBVSA-M	(2Z)-2-(3,4-dihydroxybenzylidene)-4-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-6-olate	InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/p-1/b13-4-	C15H9O6	285.22840	aureusidin(1-)	Oc1ccc(cc1O)\\C=C1/Oc2cc([O-])cc(O)c2C1=O				formula	C15H9O6
chebi:71721				phosphatidylethanolamine 34:2 zwitterion		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	C39H74NO8P	PE 34:2	phosphatidylethanolamine(34:2)	PE(34:2)		chebi:64612		formula	C39H74NO8P
chebi:3477				Ceceline		C19H16N2O2	BHOQLEQHXKFSAO-UHFFFAOYSA-N	InChI=1S/C19H16N2O2/c1-23-14-6-7-17-16(11-14)15-8-9-20-18(19(15)21-17)10-12-2-4-13(22)5-3-12/h2-9,11,21-22H,10H2,1H3	Ceceline	COc1ccc2[nH]c3c(Cc4ccc(O)cc4)nccc3c2c1	304.343				cas	76525-09-2;	;kegg	C09130;	;knapsack	C00001706;	;formula	C19H16N2O2
chebi:75135				5'-d[GCGAGTGAT(6-4)TATGGACGG]-3'		FAGVMMPDSZXGIJ-PNRYCHAYSA-N	InChI=1S/C178H221N74O106P17/c1-64-27-237-108-13-71(345-363(281,282)313-37-92-75(17-112(331-92)241-53-202-125-138(182)194-49-198-142(125)241)350-367(289,290)310-35-90-72(14-109(329-90)238-28-65(2)153(255)232-175(238)269)346-364(283,284)320-44-99-82(24-120(338-99)250-62-211-134-151(250)222-170(191)230-161(134)263)357-373(301,302)322-46-101-83(25-121(340-101)251-63-212-135-152(251)223-171(192)231-162(135)264)356-371(297,298)314-38-93-74(16-111(332-93)240-52-201-124-137(181)193-48-197-141(124)240)349-366(287,288)309-33-88-70(12-107(327-88)236-8-6-104(180)214-173(236)267)344-361(277,278)317-41-96-78(20-116(335-96)246-58-207-130-147(246)218-166(187)226-157(130)259)348-359(273,274)307-31-86-67(254)9-105(325-86)244-56-205-128-145(244)216-164(185)224-155(128)257)89(328-108)34-312-375(305,306)358-84-26-122(252-136(123(64)215-174(237)268)178(4,272)163(265)234-177(252)271)341-102(84)47-323-374(303,304)352-77-19-114(243-55-204-127-140(184)196-51-200-144(127)243)334-95(77)40-316-372(299,300)355-81-23-119(249-61-210-133-150(249)221-169(190)229-160(133)262)337-98(81)43-319-365(285,286)347-73-15-110(239-29-66(3)154(256)233-176(239)270)330-91(73)36-311-368(291,292)353-79-21-117(247-59-208-131-148(247)219-167(188)227-158(131)260)339-100(79)45-321-369(293,294)351-76-18-113(242-54-203-126-139(183)195-50-199-143(126)242)333-94(76)39-315-370(295,296)354-80-22-118(248-60-209-132-149(248)220-168(189)228-159(132)261)336-97(80)42-318-362(279,280)343-69-11-106(235-7-5-103(179)213-172(235)266)326-87(69)32-308-360(275,276)342-68-10-115(324-85(68)30-253)245-57-206-129-146(245)217-165(186)225-156(129)258/h5-8,27-29,48-63,67-102,105-122,136,253-254,272H,9-26,30-47H2,1-4H3,(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,301,302)(H,303,304)(H,305,306)(H2,179,213,266)(H2,180,214,267)(H2,181,193,197)(H2,182,194,198)(H2,183,195,199)(H2,184,196,200)(H,232,255,269)(H,233,256,270)(H,234,265,271)(H3,185,216,224,257)(H3,186,217,225,258)(H3,187,218,226,259)(H3,188,219,227,260)(H3,189,220,228,261)(H3,190,221,229,262)(H3,191,222,230,263)(H3,192,223,231,264)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,136-,178+/m0/s1	C178H221N74O106P17	5'-GCGAGTGAT(6-4)TATGGACGG-3'	DNA (5'-D(*GP*CP*GP*AP*GP*TP*GP*AP*(64T)P*(5PY)P*AP*TP*GP*GP*AP*CP*GP*G)-3')	Cc1cn2[C@H]3C[C@H](OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4ccc(N)nc4=O)n4cnc5c(N)ncnc45)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c(N)ncnc45)[C@@H](COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(O)(=O)O[C@H]4C[C@@H](O[C@@H]4CO)n4cnc5c4nc(N)[nH]c5=O)n4ccc(N)nc4=O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c(N)ncnc45)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c(N)ncnc45)N4[C@@H](c1nc2=O)[C@@](C)(O)C(=O)NC4=O)O3	5619.64550				pdb	3VW3;	;pmid	23519658;	;formula	C178H221N74O106P17
chebi:65548				caffeoylglycolic acid methyl ester		InChI=1S/C12H12O6/c1-17-12(16)7-18-11(15)5-3-8-2-4-9(13)10(14)6-8/h2-6,13-14H,7H2,1H3/b5-3+	BTLDPXVDOAPOIR-HWKANZROSA-N	2-methoxy-2-oxoethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate	C12H12O6	COC(=O)COC(=O)\\C=C\\c1ccc(O)c(O)c1	252.22010		chebi:25248	chebi:36087		reaxys	11261689;	;formula	C12H12O6;	;pmid	15089035
chebi:28880		chebi:18791	chebi:428		(S)-mevalonic acid		KJTLQQUUPVSXIM-LURJTMIESA-N	C[C@](O)(CCO)CC(O)=O	(S)-3,5-Dihydroxy-3-methylvaleric acid	(3S)-3,5-dihydroxy-3-methylpentanoic acid	C6H12O4	(S)-Mevalonic acid	InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m0/s1	148.15710		chebi:25351		cas	32451-23-3;	;kegg	C02104;	;knapsack	C00001195;	;formula	C6H12O4;	;reaxys	1722594
chebi:16423		chebi:23407	chebi:3912	chebi:3913		(9Z)-octadec-9-en-12-ynoic acid		CCCCCC#CC\\C=C/CCCCCCCC(O)=O	(Z)-octadec-9-en-12-ynoic acid	(9Z)-octadec-9-en-12-ynoic acid	Crepenynic acid	SAOSKFBYQJLQOS-KTKRTIGZSA-N	cis-Octadec-9-en-12-in-1-saeure	(Z)-9-Octadecen-12-ynoic acid	9c12a-18:2	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b10-9-	278.42960	Crepenynsaeure	cis-9-Octadecen-12-ynoic acid	C18H30O2		chebi:25635		kegg	C07289;	;formula	C18H30O2;	;lipid_maps_instance	LMFA01030742;	;cas	2277-31-8;	;pmid	4086624	17805875	2822134	4676643	17329262	5028298;	;knapsack	C00001278;	;reaxys	1911942
chebi:85119				polyanethol sulfonate macromolecule		polyanethole sulfonate macromolecule	(C9H9O4S)n				formula	(C9H9O4S)n
chebi:70571				(+)-(5S)-12-hydroxy-2-oxo-20-norabieta-1(10),8,11,13-tetraene		284.39270	CCJNNPFPCPVLJY-QGZVFWFLSA-N	CC(C)c1cc2CC[C@@H]3C(=CC(=O)CC3(C)C)c2cc1O	C19H24O2	(10aS)-6-hydroxy-1,1-dimethyl-7-(propan-2-yl)-1,9,10,10a-tetrahydrophenanthren-3(2H)-one	InChI=1S/C19H24O2/c1-11(2)14-7-12-5-6-17-16(15(12)9-18(14)21)8-13(20)10-19(17,3)4/h7-9,11,17,21H,5-6,10H2,1-4H3/t17-/m1/s1		chebi:36130		pmid	20961093;	;formula	C19H24O2;	;reaxys	21097452
chebi:15929		chebi:14602	chebi:6879	chebi:25243		(-)-methyl jasmonate		methyl {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate	CC\\C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC1=O	3-oxo-2-(2-pentenyl)cyclopentaneacetic acid methyl ester	C13H20O3	(-)-Methyl jasmonate	methyl (-)-jasmonate	GEWDNTWNSAZUDX-WQMVXFAESA-N	Methyl jasmonate	224.29610	InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1		chebi:52464	chebi:25248		wikipedia	Methyl_jasmonate;	;kegg	C11512;	;hmdb	HMDB36583;	;formula	C13H20O3;	;lipid_maps_instance	LMFA02020010;	;cas	1211-29-6;	;reaxys	4232548;	;pmid	18038760	17043086	24497113;	;knapsack	C00000219;	;metacyc	CPD1F-2
chebi:114436				1-(3-bromophenyl)-5-(3-thiophenylmethylidene)-1,3-diazinane-2,4,6-trione		C1=CC(=CC(=C1)Br)N2C(=O)C(=CC3=CSC=C3)C(=O)NC2=O	RJGKMSIQAPIBBF-UHFFFAOYSA-N	C15H9BrN2O3S	377.214	InChI=1S/C15H9BrN2O3S/c16-10-2-1-3-11(7-10)18-14(20)12(13(19)17-15(18)21)6-9-4-5-22-8-9/h1-8H,(H,17,19,21)				lincs	LSM-25897;	;formula	C15H9BrN2O3S
chebi:112636				3-cyclohexyl-1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		C23H40N6O4	InChI=1S/C23H40N6O4/c1-17-13-28(18(2)15-30)22(31)10-7-11-29-20(12-24-26-29)16-33-21(17)14-27(3)23(32)25-19-8-5-4-6-9-19/h12,17-19,21,30H,4-11,13-16H2,1-3H3,(H,25,32)/t17-,18-,21+/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO	WMEBRZUCENJNIY-BBTUJRGHSA-N	464.602		chebi:24995		lincs	LSM-24046;	;formula	C23H40N6O4
chebi:29352				nitrogen(1+)		Nitrogen cation	N	InChI=1S/N/q+1	14.00674	DELRCXTYJVVNEW-UHFFFAOYSA-N	N(+)	nitrogen(1+)	[N+]		chebi:33268		cas	14158-23-7;	;formula	N
chebi:59067				penotonium bromide		XYNTWLNZQXOKPR-UHFFFAOYSA-M	InChI=1S/C23H32NO2.BrH/c1-4-17-24(5-2,6-3)18-19-26-23(25)22(20-13-9-7-10-14-20)21-15-11-8-12-16-21;/h7-16,22H,4-6,17-19H2,1-3H3;1H/q+1;/p-1	[2-(2,2-diphenylacetoxy)ethyl](diethyl)(propyl)ammonium bromide	Penotonium-Br	[Br-].CCC[N+](CC)(CC)CCOC(=O)C(c1ccccc1)c1ccccc1	434.41000	N-{2-[(diphenylacetyl)oxy]ethyl}-N,N-diethylpropan-1-aminium bromide	C23H32BrNO2	N-[2-(2,2-diphenylacetoxy)ethyl]-N,N-diethylpropan-1-aminium bromide		chebi:33308		pmid	1650428;	;formula	C23H32BrNO2
chebi:3952				Cucurbitacin Q		560.720	C32H48O8	InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25-26,34-35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,20-,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1	LMJMTWXDWFWZHV-CWJYERATSA-N	Cucurbitacin Q	CC(=O)OC(C)(C)\\C=C\\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C				cas	25383-25-9;	;kegg	C08805;	;knapsack	C00003693;	;formula	C32H48O8
chebi:77633				isonocardicin A(2-)		isonocardicin A	InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18-/t16-,17+,19?/m1/s1	498.44330	CTNZOGJNVIFEBA-SWEPBHGFSA-L	C23H22N4O9	(2R)-2-azaniumyl-4-{4-[(1Z)-2-({(3S)-1-[carboxylato(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl}amino)-N-oxido-2-oxoethanimidoyl]phenoxy}butanoate	[NH3+][C@H](CCOc1ccc(cc1)C(=N\\[O-])\\C(=O)N[C@H]1CN(C(C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O		chebi:28965		formula	C23H22N4O9
chebi:4222		chebi:45012		D-pantetheine 4'-phosphate		InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1	Phosphopantetheine	N(3)-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide	Pantetheine-4'-phosphate	JDMUPRLRUUMCTL-VIFPVBQESA-N	358.34800	4'-PHOSPHOPANTETHEINE	O(4)-phosphono-D-pantethein	C11H23N2O7PS	4'-Phosphopantetheine	Psh-4'-P	CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS	D-Pantetheine 4'-phosphate	(2R)-2-Hydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethyl-4-(phosphonooxy)butanamide		chebi:16858		pdbechem	PNS;	;kegg	C01134;	;formula	358.34800	C11H23N2O7PS;	;cas	2226-71-3;	;reaxys	1716796;	;knapsack	C00007448
chebi:132005				(1R)-1,4,5,10-tetrahydrophenazine-1-carboxylate		C1=CC=CC2=C1NC=3[C@@H](C=CCC3N2)C(=O)[O-]	WGOVWFNMPRCMBJ-MRVPVSSYSA-M	C13H11N2O2	(1R)-1,4,5,10-tetrahydrophenazine-1-carboxylate	InChI=1S/C13H12N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-6,8,14-15H,7H2,(H,16,17)/p-1/t8-/m1/s1	227.239		chebi:35757	chebi:63473		metacyc	CPD-19108;	;formula	C13H11N2O2
chebi:47355				5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium		YWBFPKPWMSWWEA-UHFFFAOYSA-O	C17H14BrN6	[H]N(c1c([H])c(nc2nc([H])n([H])[n+]12)-c1c([H])c([H])c([H])c(Br)c1[H])C([H])([H])c1c([H])c([H])nc([H])c1[H]	382.23750	InChI=1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1	5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium				pdbechem	CT8;	;formula	C17H14BrN6
chebi:127867				(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C28H36N4O4/c1-20-16-32(21(2)19-33)28(34)25-14-24(5-4-22-6-10-29-11-7-22)15-30-27(25)36-26(20)18-31(3)17-23-8-12-35-13-9-23/h6-7,10-11,14-15,20-21,23,26,33H,8-9,12-13,16-19H2,1-3H3/t20-,21+,26+/m0/s1	C28H36N4O4	IZHXFWGDPYEIJI-LZCXECNNSA-N	492.611	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)CC4CCOCC4)[C@H](C)CO		chebi:35618		lincs	LSM-39423;	;formula	C28H36N4O4
chebi:112224				2-[(2-furanylmethylthio)methyl]-5-methylimidazo[1,2-a]pyridine		CYWMXGBFAQKKHN-UHFFFAOYSA-N	InChI=1S/C14H14N2OS/c1-11-4-2-6-14-15-12(8-16(11)14)9-18-10-13-5-3-7-17-13/h2-8H,9-10H2,1H3	C14H14N2OS	CC1=CC=CC2=NC(=CN12)CSCC3=CC=CO3	258.340				lincs	LSM-23636;	;formula	C14H14N2OS
chebi:114668				2-amino-4-(2-chlorophenyl)-6-[(4-chlorophenyl)thio]pyridine-3,5-dicarbonitrile		397.282	C1=CC=C(C(=C1)C2=C(C(=NC(=C2C#N)SC3=CC=C(C=C3)Cl)N)C#N)Cl	InChI=1S/C19H10Cl2N4S/c20-11-5-7-12(8-6-11)26-19-15(10-23)17(14(9-22)18(24)25-19)13-3-1-2-4-16(13)21/h1-8H,(H2,24,25)	MBIBRDAYPLTCFX-UHFFFAOYSA-N	C19H10Cl2N4S				lincs	LSM-26130;	;formula	C19H10Cl2N4S
chebi:98453				2-[(2S,3S,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide		C21H22Cl2N2O5S	C1=CC=C(C=C1)S(=O)(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	485.383	InChI=1S/C21H22Cl2N2O5S/c22-17-8-6-14(10-18(17)23)12-24-21(27)11-15-7-9-19(20(13-26)30-15)25-31(28,29)16-4-2-1-3-5-16/h1-10,15,19-20,25-26H,11-13H2,(H,24,27)/t15-,19-,20+/m0/s1	LRDWIZFOJOHHOT-RYGJVYDSSA-N		chebi:35358		lincs	LSM-9832;	;formula	C21H22Cl2N2O5S
chebi:50742				cyproterone		[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](O)(C(C)=O)[C@@]3(C)CC[C@]12[H]	Ciproterone	6-Chlor-delta(6)-1,2-alpha-methylen-17-alpha-hydroxyprogesteron	374.90068	ciproterona	cyproteronum	C22H27ClO3	InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12-,13+,14-,15-,16-,20-,21-,22-/m0/s1	6-chloro-17-hydroxy-1beta,2beta-dihydro-3'H-cyclopropa[1,2]pregna-4,6-diene-3,20-dione	cyproterone	DUSHUSLJJMDGTE-ZJPMUUANSA-N		chebi:36885	chebi:47909		cas	2098-66-0;	;drugbank	DB04839;	;beilstein	4208522;	;formula	C22H27ClO3;	;patent	US3234093	DE1189991
chebi:97478				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide		C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C	RIFMDYVXBSMSIP-BSRJHKFKSA-N	439.548	C25H33N3O4	InChI=1S/C25H33N3O4/c1-17-14-26-18(2)16-32-22-11-10-20(27-24(29)12-19-8-6-5-7-9-19)13-21(22)25(30)28(3)15-23(17)31-4/h5-11,13,17-18,23,26H,12,14-16H2,1-4H3,(H,27,29)/t17-,18-,23-/m0/s1		chebi:24995		lincs	LSM-8857;	;formula	C25H33N3O4
chebi:111189				4-[(1-phenyl-3-thiophen-2-yl-4-pyrazolyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione		434.564	InChI=1S/C20H14N6S3/c27-20-23-22-19(17-9-5-11-29-17)26(20)21-12-14-13-25(15-6-2-1-3-7-15)24-18(14)16-8-4-10-28-16/h1-13H,(H,23,27)	RQEAZYGFPYYARZ-UHFFFAOYSA-N	C20H14N6S3	C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=CS3)C=NN4C(=NNC4=S)C5=CC=CS5				lincs	LSM-22645;	;formula	C20H14N6S3
chebi:9922				Valerianine		InChI=1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1	Valerianine	177.243	C11H15NO	ZRJLCVQCZVXUFB-QMMMGPOBSA-N	COCc1cncc2[C@@H](C)CCc12				cas	30634-66-3;	;kegg	C09991;	;knapsack	C00001986;	;formula	C11H15NO
chebi:75635				mesaconyl-CoA(5-)		InChI=1S/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/b13-8+/t14-,18-,19-,20+,24-/m1/s1	mesaconyl-coenzyme A(5-)	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-3-carboxy-2-methylprop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	874.57800	C\\C(=C/C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	2-methylfumaryl-CoA	2-methylfumaroyl-CoA(5-)	LVBVWNJPMXCQJE-CBBDEUQJSA-I	2-methylfumaroyl-coenzyme A(5-)	C26H35N7O19P3S				metacyc	CPD-9408;	;formula	C26H35N7O19P3S;	;pmid	19955419
chebi:58815				5-methylthio-2-oxopentanoate		MPJMAJLPWRBNBU-UHFFFAOYSA-M	CSCCCC(=O)C([O-])=O	5-methylthio-2-oxopentanoate	InChI=1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1	C6H9O3S	5-(methylsulfanyl)-2-oxopentanoate	161.19900		chebi:133493		formula	C6H9O3S
chebi:62586				(2R)-2-\{(1R)-1-hydroxy-16-[(1R,2S)-2-(20-methyl-19-oxooctatriacontyl)cyclopropyl]hexadecyl\}hexacosanoic acid		CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O	YVKMSRXZEVQXKZ-KDCFMQBJSA-N	1238.19860	InChI=1S/C84H164O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-32-38-44-50-56-62-68-74-81(84(87)88)83(86)76-70-64-58-52-46-40-34-37-43-49-55-61-67-73-80-77-79(80)72-66-60-54-48-42-36-31-28-29-33-39-45-51-57-63-69-75-82(85)78(3)71-65-59-53-47-41-35-30-21-19-17-15-13-11-9-7-5-2/h78-81,83,86H,4-77H2,1-3H3,(H,87,88)/t78?,79-,80+,81+,83+/m0/s1	(2R)-2-{(1R)-1-hydroxy-16-[(1R,2S)-2-(20-methyl-19-oxooctatriacontyl)cyclopropyl]hexadecyl}hexacosanoic acid	C84H164O4		chebi:62583		pmid	20875402	19885800;	;formula	C84H164O4
chebi:47925				3-coumaric acid		3-(3-hydroxyphenyl)prop-2-enoic acid	3-hydroxycinnamic acid	3-(3-hydroxyphenyl)-2-propenoic acid	164.15802	3-(3-hydroxyphenyl)acrylic acid	3-coumaric acid	m-hydroxycinnamic acid	C9H8O3	m-coumaric acid	[H]C(=Cc1cccc(O)c1)C(O)=O	InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)	KKSDGJDHHZEWEP-UHFFFAOYSA-N		chebi:23401		beilstein	2690254;	;cas	588-30-7;	;formula	C9H8O3
chebi:80511				(2E)-5-Methylhexa-2,4-dienoyl-CoA		CC(C)=C\\C=C\\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	IFMYVRQEHQTINS-DKIDORRISA-N	875.67200	C28H44N7O17P3S	InChI=1S/C28H44N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h5-7,14-15,17,21-23,27,38-39H,8-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/b7-5+/t17-,21-,22-,23?,27-/m1/s1				kegg	C16468;	;formula	C28H44N7O17P3S
chebi:100295				(3S,6aS,8R,10aS)-8-[2-(cyclobutylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		InChI=1S/C22H29Cl2N3O5/c23-17-6-4-14(8-18(17)24)26-22(30)27-10-15(28)11-31-12-20-19(27)7-5-16(32-20)9-21(29)25-13-2-1-3-13/h4,6,8,13,15-16,19-20,28H,1-3,5,7,9-12H2,(H,25,29)(H,26,30)/t15-,16+,19-,20+/m0/s1	C22H29Cl2N3O5	486.389	C1CC(C1)NC(=O)C[C@H]2CC[C@H]3[C@H](O2)COC[C@H](CN3C(=O)NC4=CC(=C(C=C4)Cl)Cl)O	KPSAIAGNOOFEEI-ACZWYYKOSA-N				lincs	LSM-11670;	;formula	C22H29Cl2N3O5
chebi:70258				Epigallocatechin-3-O-ferulate		COc1cc(\\C=C\\C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)ccc1O	482.43620	NZXFMXDJYAHTHS-RKFPQKHCSA-N	C25H22O10	InChI=1S/C25H22O10/c1-33-21-6-12(2-4-16(21)27)3-5-23(31)34-22-11-15-17(28)9-14(26)10-20(15)35-25(22)13-7-18(29)24(32)19(30)8-13/h2-10,22,25-30,32H,11H2,1H3/b5-3+/t22-,25-/m1/s1				pmid	21080642;	;formula	C25H22O10
chebi:69678				Sarmentosumin D		ITTFKAGXWJOGGC-DXQCBLCSSA-N	(2S)-5,7-dihydroxy-6-(2'''-hydroxy-5'''-(2''' ''-hydroxy-5'''''-(2''' '''-hydroxybenzyl)benzyl)benzyl)-8-(2''-hydroxy-5''-(2''''-hydroxybenzyl)-benzyl)flavanone	InChI=1S/C50H42O9/c51-40-12-6-4-10-33(40)20-29-14-17-42(53)35(22-29)23-31-16-19-43(54)36(25-31)26-38-48(57)39(27-37-24-30(15-18-44(37)55)21-34-11-5-7-13-41(34)52)50-47(49(38)58)45(56)28-46(59-50)32-8-2-1-3-9-32/h1-19,22,24-25,46,51-55,57-58H,20-21,23,26-28H2/t46-/m0/s1	C50H42O9	786.86310	Oc1ccccc1Cc1ccc(O)c(Cc2ccc(O)c(Cc3c(O)c(Cc4cc(Cc5ccccc5O)ccc4O)c4O[C@@H](CC(=O)c4c3O)c3ccccc3)c2)c1				pmid	21973101;	;formula	C50H42O9
chebi:119366				LSM-30815		JOGVUONFALHXEE-ZTNZZFSWSA-N	600.730	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C#N)C5=CC=CC=C5N2C)[C@@H](C)CO	C33H36N4O5S	InChI=1S/C33H36N4O5S/c1-22-18-37(23(2)20-38)33(39)32-31(28-11-7-8-12-29(28)36(32)4)27-10-6-5-9-25(27)21-42-30(22)19-35(3)43(40,41)26-15-13-24(17-34)14-16-26/h5-16,22-23,30,38H,18-21H2,1-4H3/t22-,23-,30+/m0/s1		chebi:46867		lincs	LSM-30815;	;formula	C33H36N4O5S
chebi:81590				Jamaicamide B		CO\\C(CCNC(=O)CC\\C=C\\C(C)CC\\C(CCCC#C)=C\\Cl)=C\\C(=O)N1[C@@H](C)C=CC1=O	KZVHAGNFWJIOMX-YIEYWENTSA-N	489.04700	InChI=1S/C27H37ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h1,8,10,14,16,19-22H,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31)/b10-8+,23-20+,24-19+/t21?,22-/m0/s1	C27H37ClN2O4		chebi:29348		kegg	C18213;	;formula	C27H37ClN2O4
chebi:32184				tazarotene		InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3	OGQICQVSFDPSEI-UHFFFAOYSA-N	ethyl 6-[(4,4-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)ethynyl]nicotinate	tazaroteno	Zorac	Tazorac	CCOC(=O)c1ccc(nc1)C#Cc1ccc2SCCC(C)(C)c2c1	tazarotenum	Avage	C21H21NO2S	tazarotene	351.46200		chebi:73474	chebi:23990		wikipedia	Tazarotene;	;cas	118292-40-3;	;kegg	D01132	C12531;	;hmdb	HMDB14937;	;formula	C21H21NO2S;	;drugbank	DB00799;	;beilstein	8159145;	;patent	EP284288	US5089509
chebi:57265				6-(N-acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol(1-)		590.40320	(1R,2R,3S,4R,5R,6R)-2-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]-3,4,5,6-tetrahydroxycyclohexyl 2,3-bis(alkanoyloxy)propyl phosphate	a 6-(N-acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol	C19H29NO18PR2	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O				formula	C19H29NO18PR2
chebi:114800				N-[(1-ethyl-3,5-dimethyl-4-pyrazolyl)methylideneamino]-1H-indole-3-carboxamide		ZOTYKHWGDRVZAA-UHFFFAOYSA-N	C17H19N5O	InChI=1S/C17H19N5O/c1-4-22-12(3)14(11(2)21-22)10-19-20-17(23)15-9-18-16-8-6-5-7-13(15)16/h5-10,18H,4H2,1-3H3,(H,20,23)	CCN1C(=C(C(=N1)C)C=NNC(=O)C2=CNC3=CC=CC=C32)C	309.366		chebi:46921		lincs	LSM-26262;	;formula	C17H19N5O
chebi:113045				4-nitrobenzoic acid [3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]methyl ester		CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)COC(=O)C3=CC=C(C=C3)[N+](=O)[O-]	JJGMDNJHMGALRK-UHFFFAOYSA-N	407.205	InChI=1S/C18H12Cl2N2O5/c1-10-13(17(21-27-10)16-14(19)3-2-4-15(16)20)9-26-18(23)11-5-7-12(8-6-11)22(24)25/h2-8H,9H2,1H3	C18H12Cl2N2O5		chebi:25553		lincs	LSM-24455;	;formula	C18H12Cl2N2O5
chebi:87337				N(4)-\{alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc\}		InChI=1S/C50H84N4O38/c1-11(60)52-22-29(68)39(17(7-58)82-43(22)54-21(62)3-13(51)44(78)79)89-45-23(53-12(2)61)30(69)40(18(8-59)86-45)90-50-38(77)42(92-49-36(75)33(72)26(65)16(6-57)85-49)28(67)20(88-50)10-81-47-37(76)41(91-48-35(74)32(71)25(64)15(5-56)84-48)27(66)19(87-47)9-80-46-34(73)31(70)24(63)14(4-55)83-46/h13-20,22-43,45-50,55-59,63-77H,3-10,51H2,1-2H3,(H,52,60)(H,53,61)(H,54,62)(H,78,79)/t13-,14+,15+,16+,17+,18+,19+,20+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43+,45-,46-,47-,48+,49+,50-/m0/s1	N(4)-{alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}	Man5GlcNAc2-Asn	C50H84N4O38	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O	1349.20600	alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-N-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine	TYCJIEQLYQJRRV-JVAJVDMPSA-N	alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucosyl-(1->4)-2-acetamido-N-L-beta-aspartyl-2-deoxy-beta-D-glucosylamine	(GlcNAc)2 (Man)5 (Asn)1		chebi:21836		pmid	22113616;	;formula	C50H84N4O38
chebi:114013				N-[[(4R,5S)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO	MKFDRGBJPDLEFY-LLGFUMIMSA-N	InChI=1S/C22H29BrN2O6S2/c1-15-5-8-19(9-6-15)32(27,28)24(4)13-21-16(2)12-25(17(3)14-26)33(29,30)22-10-7-18(23)11-20(22)31-21/h5-11,16-17,21,26H,12-14H2,1-4H3/t16-,17+,21-/m1/s1	C22H29BrN2O6S2	561.512		chebi:35358		lincs	LSM-25445;	;formula	C22H29BrN2O6S2
chebi:71136				N-(2-hydroxytetracosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		XATOAUGQRUVQKV-CHIUOPMQSA-N	1-O-beta-D-glucosyl-4-hydroxy-N-(2-hydroxytetracosanoyl)-15-methylhexadecasphinganine	CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	832.24200	C47H93NO10	InChI=1S/C47H93NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-40(51)46(56)48-38(36-57-47-45(55)44(54)43(53)41(35-49)58-47)42(52)39(50)33-30-27-24-22-21-23-26-29-32-37(2)3/h37-45,47,49-55H,4-36H2,1-3H3,(H,48,56)/t38-,39+,40?,41+,42-,43+,44-,45+,47+/m0/s1		chebi:70814		formula	C47H93NO10
chebi:114835				N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide		C18H17N3O6S2	435.477	AOHIWHBKJBUJOF-UHFFFAOYSA-N	InChI=1S/C18H17N3O6S2/c1-27-10-9-20-15-8-7-12(29(2,25)26)11-16(15)28-18(20)19-17(22)13-5-3-4-6-14(13)21(23)24/h3-8,11H,9-10H2,1-2H3	COCCN1C2=C(C=C(C=C2)S(=O)(=O)C)SC1=NC(=O)C3=CC=CC=C3[N+](=O)[O-]				lincs	LSM-26297;	;formula	C18H17N3O6S2
chebi:62500				methacrylyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] diphosphate}	NPALUEYCDZWBOV-NDZSKPAWSA-J	C25H36N7O17P3S	831.57600	InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t14-,17-,18-,19+,23-/m1/s1	CC(=C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(2E)-2-methylpropenoyl-CoA	2-methylprop-2-enoyl-CoA(4-)				metacyc	METHACRYLYL-COA;	;formula	C25H36N7O17P3S
chebi:86695				lignin cw compound-161		226.08412354799998	COC=1C=CC(=CC1OC)C(C(CO)O)=O	C11H14O5	JPBXWMPAUUZPQK-UHFFFAOYSA-N	InChI=1S/C11H14O5/c1-15-9-4-3-7(5-10(9)16-2)11(14)8(13)6-12/h3-5,8,12-13H,6H2,1-2H3		chebi:76224		formula	C11H14O5
chebi:107198				[[4-(dimethylamino)phenyl]-(2-methylpropoxy)phosphoryl]-(2-fluorophenyl)methanol		InChI=1S/C19H25FNO3P/c1-14(2)13-24-25(23,16-11-9-15(10-12-16)21(3)4)19(22)17-7-5-6-8-18(17)20/h5-12,14,19,22H,13H2,1-4H3	365.380	QOVNMUHVDCGDOR-UHFFFAOYSA-N	CC(C)COP(=O)(C1=CC=C(C=C1)N(C)C)C(C2=CC=CC=C2F)O	C19H25FNO3P		chebi:23665		lincs	LSM-18552;	;formula	C19H25FNO3P
chebi:6932				Midazolam hydrochloride		C18H13ClFN3.HCl	Versed	Midazolam hydrochloride				cas	59467-96-8;	;kegg	D00696;	;formula	C18H13ClFN3.HCl
chebi:57470				(2E)-3-(methoxycarbonyl)pent-2-enedioate(2-)		COC(=O)C(\\CC([O-])=O)=C\\C([O-])=O	(2E)-3-(methoxycarbonyl)pent-2-enedioate dianion	InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/p-2/b4-2+	186.11890	(2E)-3-(methoxycarbonyl)pent-2-enedioate	BRYKYSQCLNCYQW-DUXPYHPUSA-L	C7H6O6		chebi:28965		formula	C7H6O6
chebi:63080				1-O-(6-acetamido-6-deoxy-alpha-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]phytosphingosine		PBS-57	LIXVHWQNKBIZBR-ICAJWQFTSA-N	PBS57	CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CNC(C)=O)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC	869.30520	InChI=1S/C50H96N2O9/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(55)52-42(40-60-50-49(59)48(58)47(57)44(61-50)39-51-41(3)53)46(56)43(54)37-35-33-31-29-27-17-15-13-11-9-7-5-2/h18-19,42-44,46-50,54,56-59H,4-17,20-40H2,1-3H3,(H,51,53)(H,52,55)/b19-18-/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1	(15Z)-N-{(2S,3S,4R)-1-[(6-acetamido-6-deoxy-alpha-D-galactopyranosyl)oxy]-3,4-dihydroxyoctadecan-2-yl}tetracos-15-enamide	C50H96N2O9		chebi:59389		pmid	18684920	16647712	21155575	21167756	17237410;	;formula	C50H96N2O9;	;reaxys	15721779
chebi:122131				acetic acid [4-[[3-[5-(2-furanyl)-1,3,4-oxadiazol-2-yl]anilino]-oxomethyl]phenyl] ester		CC(=O)OC1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)C3=NN=C(O3)C4=CC=CO4	389.362	CCEYCFHUDXNHDC-UHFFFAOYSA-N	InChI=1S/C21H15N3O5/c1-13(25)28-17-9-7-14(8-10-17)19(26)22-16-5-2-4-15(12-16)20-23-24-21(29-20)18-6-3-11-27-18/h2-12H,1H3,(H,22,26)	C21H15N3O5		chebi:22702		lincs	LSM-33574;	;formula	C21H15N3O5
chebi:76541				(3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA		(R)-3-hydroxy-(7Z,10Z,13Z,16Z)-docosatetraenoyl-coenzyme A	(3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-coenzyme A	InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b9-8-,12-11-,15-14-,18-17-/t31-,32-,36-,37-,38+,42-/m1/s1	1098.03800	C43H70N7O18P3S	(R)-3-hydroxy-(7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA	JHXLRLHTJYMVBK-DHDHVEHBSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,7Z,10Z,13Z,16Z)-3-hydroxydocosa-7,10,13,16-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:15456	chebi:51006	chebi:20060	chebi:33184		formula	C43H70N7O18P3S
chebi:89091				PG(16:0/22:4(7Z,10Z,13Z,16Z))		Phosphatidylglycerol(16:0/22:4n6)	Phosphatidylglycerol(38:4)	PG(16:0/22:4n6)	799.068	C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	GPG(16:0/22:4w6)	OJGRJXYPAAIUAW-YGUNRICGSA-N	PG(16:0/22:4w6)	GPG(16:0/22:4)	C44H79O10P	GPG(38:4)	Phosphatidylglycerol(16:0/22:4)	1-Palmitoyl-2-adrenoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(16:0/22:4w6)	InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,41-42,45-46H,3-10,12,14-16,19,22-23,25,27-40H2,1-2H3,(H,49,50)/b13-11-,18-17-,21-20-,26-24-/t41-,42+/m0/s1	1-Hexadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-glycerol)	PG(16:0/22:4)	GPG(16:0/22:4n6)	PG(38:4)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(hexadecanoyloxy)propoxy]phosphinic acid		chebi:17517		hmdb	HMDB10581;	;pmid	20671299;	;formula	C44H79O10P
chebi:90890				3-farnesyl-3-hydroxy-2-methyl-1-oxo-1lambda(5)-quinolin-4-one		4-hydroxy-2-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]quinolin-3(4H)-one 1-oxide	C1=CC2=C(C=C1)[N+](=C(C(C2=O)(C/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)O)C)[O-]	C25H33NO3	3-hydroxy-2-methyl-1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-1lambda(5)-quinolin-4(3H)-one	[(2E,6E)-farnesyl]-3-hydroxy-2-methyl-1-oxo-1lambda(5)-quinolin-4-one	2-hydroxy-1a-methyl-7a-[(2E,6E)-farnesyl]-1a,2-dihydrooxireno[2,3-b]quinolin-7(7aH)-one	395.535	HZBJGDKEAJESLM-YEFHWUCQSA-N	InChI=1S/C25H33NO3/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-25(28)21(5)26(29)23-15-7-6-14-22(23)24(25)27/h6-7,10,12,14-16,28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+		chebi:26878		pmid	22907798;	;formula	C25H33NO3;	;metacyc	CPD-18762
chebi:123005				2-[(1S,3R,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CN(C)C	467.558	C26H33N3O5	InChI=1S/C26H33N3O5/c1-16(17-7-5-4-6-8-17)27-24(31)13-19-12-21-20-11-18(28-25(32)14-29(2)3)9-10-22(20)34-26(21)23(15-30)33-19/h4-11,16,19,21,23,26,30H,12-15H2,1-3H3,(H,27,31)(H,28,32)/t16-,19+,21+,23-,26-/m0/s1	DDTMCUFVLBWJID-PGLPDAPXSA-N		chebi:22475		lincs	LSM-34448;	;formula	C26H33N3O5
chebi:101022				(2R,3R,3aS,9bS)-7-(1-cyclohexenyl)-N-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-1-(1-oxopropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		YUSKIZLEIJYDDG-ULDOEVFSSA-N	493.571	C28H32FN3O4	InChI=1S/C28H32FN3O4/c1-2-24(34)32-25-21(15-31-23(25)13-12-20(28(31)36)18-6-4-3-5-7-18)22(16-33)26(32)27(35)30-14-17-8-10-19(29)11-9-17/h6,8-13,21-22,25-26,33H,2-5,7,14-16H2,1H3,(H,30,35)/t21-,22-,25+,26-/m1/s1	CCC(=O)N1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CCCCC4)[C@H]([C@@H]1C(=O)NCC5=CC=C(C=C5)F)CO		chebi:22475		lincs	LSM-12395;	;formula	C28H32FN3O4
chebi:86671				lignin cw compound-1015		466.16276779199995	InChI=1S/C26H26O8/c1-31-21-5-3-4-6-22(21)34-24(26(30)18-10-13-20(28)23(15-18)32-2)16-33-25(29)14-9-17-7-11-19(27)12-8-17/h3-15,24,26-28,30H,16H2,1-2H3/b14-9+	COC1=CC=CC=C1OC(COC(\\C=C\\C2=CC=C(C=C2)O)=O)C(C=3C=CC(=C(C3)OC)O)O	KHNXSFIGQZAVGX-NTEUORMPSA-N	C26H26O8				formula	C26H26O8
chebi:103100				(2R,3S,4R)-2-cyano-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propan-2-yl-1-azetidinecarboxamide		C21H22FN3O2	InChI=1S/C21H22FN3O2/c1-13(2)24-21(27)25-18(11-23)20(19(25)12-26)16-5-3-14(4-6-16)15-7-9-17(22)10-8-15/h3-10,13,18-20,26H,12H2,1-2H3,(H,24,27)/t18-,19-,20-/m0/s1	CC(C)NC(=O)N1[C@H]([C@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CC=C(C=C3)F)CO	GQNJFXBZXQABNJ-UFYCRDLUSA-N	367.417				lincs	LSM-14445;	;formula	C21H22FN3O2
chebi:79499				D-Homo-17a-oxa-5alpha-androstan-3beta-ol		VNPJDUYJTSUJJA-JUKXBMAYSA-N	InChI=1S/C19H32O2/c1-18-9-7-14(20)12-13(18)5-6-15-16(18)8-10-19(2)17(15)4-3-11-21-19/h13-17,20H,3-12H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-/m0/s1	C19H32O2	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CCCO2	292.45620				kegg	C14975;	;formula	C19H32O2
chebi:24589				monosaccharide sulfate		monosaccharide sulfates		chebi:35724		formula	
chebi:433				[3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]alanine		368.40500	InChI=1S/C16H20N2O6S/c1-8(16(20)21)17-15(19)11-5-10(12(6-25)18(11)22)9-2-3-13-14(4-9)24-7-23-13/h2-4,8,10-12,22,25H,5-7H2,1H3,(H,17,19)(H,20,21)/t8-,10?,11-,12?/m0/s1	(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine	C16H20N2O6S	LNRYWMBIOOXPID-MLHUMARHSA-N	4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(sulfanylmethyl)-L-prolyl-L-alanine	C[C@H](NC(=O)[C@@H]1CC(C(CS)N1O)c1ccc2OCOc2c1)C(O)=O		chebi:46761		kegg	C01314;	;formula	C16H20N2O6S
chebi:110816				1-(2-fluorophenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33FN4O4	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C	ZXTSYIHAQFFGAZ-DGGJZMOXSA-N	472.553	InChI=1S/C25H33FN4O4/c1-16-13-29(3)17(2)15-34-22-12-18(27-25(32)28-21-9-7-6-8-20(21)26)10-11-19(22)24(31)30(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17+,23+/m1/s1		chebi:24995		lincs	LSM-22260;	;formula	C25H33FN4O4
chebi:128				(S)-(-)-alpha-terpineol		(S)-alpha-terpineol	(-)-alpha-Terpineol	(S)-alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol	InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1	2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol	(-)-alpha-terpineol	154.24930	[H][C@@]1(CCC(C)=CC1)C(C)(C)O	(S)-(-)-p-menth-1-en-8-ol	(4S)-p-menth-1-en-8-ol	C10H18O	WUOACPNHFRMFPN-SECBINFHSA-N	(L)-alpha-Terpineol	(1S)-alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol		chebi:22469		cas	10482-56-1;	;kegg	C11393;	;hmdb	HMDB36086;	;formula	C10H18O;	;beilstein	3648762	2325137;	;reaxys	2325137;	;knapsack	C00010932;	;metacyc	CPD-4887
chebi:92627				4-(4-bromophenyl)-2-methylsulfonylthiazole		C10H8BrNO2S2	InChI=1S/C10H8BrNO2S2/c1-16(13,14)10-12-9(6-15-10)7-2-4-8(11)5-3-7/h2-6H,1H3	CS(=O)(=O)C1=NC(=CS1)C2=CC=C(C=C2)Br	318.212	JMHJVLCQKIFLRZ-UHFFFAOYSA-N				lincs	LSM-2784;	;formula	C10H8BrNO2S2
chebi:59069				2-cyanocinnamic acid		C10H7NO2	3-(2-cyanophenyl)prop-2-enoic acid	InChI=1S/C10H7NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)	HQVOPXGNHGTKOD-UHFFFAOYSA-N	173.16810	2-cyano-cinnamic acid	[H]C(=Cc1ccccc1C#N)C(O)=O	3-(2-cyanophenyl)acrylic acid		chebi:23252		beilstein	2614689;	;patent	DE116123;	;pmid	3756884	1650428	3581072;	;formula	C10H7NO2
chebi:81278				4-(4-Hydroxyphenyl)-2-butanol		C10H14O2	166.21700	InChI=1S/C10H14O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,11-12H,2-3H2,1H3	4-HPB	SFUCGABQOMYVJW-UHFFFAOYSA-N	Betuligenol	CC(O)CCc1ccc(O)cc1	Rhododendrol				kegg	C17690;	;formula	C10H14O2
chebi:128525				N-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4	PRNQDRDIWPOXBY-ZJXZHUIYSA-N	608.813	C35H52N4O5	InChI=1S/C35H52N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-30(37-34(41)29-15-17-36-18-16-29)13-14-32(31)44-27(3)10-8-9-19-43-33(25)23-38(4)22-28-11-6-5-7-12-28/h13-18,20,25-28,33,40H,5-12,19,21-24H2,1-4H3,(H,37,41)/t25-,26+,27+,33+/m0/s1		chebi:24995		lincs	LSM-40079;	;formula	C35H52N4O5
chebi:107222				N-(2-phenylethyl)-1,3-benzothiazol-2-amine		C15H14N2S	ZONFDQCCZSBEFC-UHFFFAOYSA-N	254.352	InChI=1S/C15H14N2S/c1-2-6-12(7-3-1)10-11-16-15-17-13-8-4-5-9-14(13)18-15/h1-9H,10-11H2,(H,16,17)	C1=CC=C(C=C1)CCNC2=NC3=CC=CC=C3S2				lincs	LSM-18576;	;formula	C15H14N2S
chebi:78279				lysophosphatidate 18:1		[O-]P([O-])(=O)OC[C@@H](CO[*])O[*]	C21H39O7P	octadecenoyl-sn-glycero-3-phosphate	434.5039		chebi:77589		formula	C21H39O7P
chebi:25644				octyl hydroperoxide		octaneperoxol	146.22732	n-octyl hydroperoxide	octane hydroperoxide	1-octyl hydroperoxide	InChI=1S/C8H18O2/c1-2-3-4-5-6-7-8-10-9/h9H,2-8H2,1H3	octyl hydroperoxide	CCCCCCCCOO	BESWQAXCVAOXFV-UHFFFAOYSA-N	C8H18O2		chebi:61050		cas	7530-07-6;	;beilstein	1698104;	;formula	C8H18O2;	;um-bbd_compid	c0608
chebi:108391				2-[[(3-methylphenyl)-oxomethyl]amino]benzoic acid (3,5-dimethyl-4-isoxazolyl)methyl ester		CC1=CC=CC(=C1)C(=O)NC2=CC=CC=C2C(=O)OCC3=C(ON=C3C)C	C21H20N2O4	InChI=1S/C21H20N2O4/c1-13-7-6-8-16(11-13)20(24)22-19-10-5-4-9-17(19)21(25)26-12-18-14(2)23-27-15(18)3/h4-11H,12H2,1-3H3,(H,22,24)	KSINNJSNPXGHAP-UHFFFAOYSA-N	364.395		chebi:22702		lincs	LSM-19767;	;formula	C21H20N2O4
chebi:18300		chebi:25119	chebi:43836	chebi:6653		maleic acid		InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-	cis-1,2-ethylenedicarboxylic acid	(Z)-2-butenedioic acid	MALEIC ACID	C4H4O4	toxilic acid	(2Z)-but-2-enedioic acid	H2male	cis-but-2-enedioic acid	OC(=O)\\C=C/C(O)=O	116.07216	Maleic acid	cis-Butenedioic acid	(Z)-butenedioic acid	VZCYOOQTPOCHFL-UPHRSURJSA-N		chebi:22958		wikipedia	Maleic_acid;	;pdbechem	MAE;	;kegg	C01384;	;formula	C4H4O4;	;beilstein	1903639	605762;	;metacyc	MALEATE;	;knapsack	C00007417;	;reaxys	605762;	;cas	110-16-7;	;hmdb	HMDB00176;	;gmelin	49854;	;drugbank	DB04299;	;pmid	9591280	22770225	11386868	10952545
chebi:62573				CDP-1L-myo-inositol(2-)		5'-O-{[({[(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphinato)oxy]phosphinato}cytidine	CDP-3D-myo-inositol(2-)	563.30110	CDP-1L-myo-inositol	InChI=1S/C15H25N3O16P2/c16-5-1-2-18(15(26)17-5)14-12(25)6(19)4(32-14)3-31-35(27,28)34-36(29,30)33-13-10(23)8(21)7(20)9(22)11(13)24/h1-2,4,6-14,19-25H,3H2,(H,27,28)(H,29,30)(H2,16,17,26)/p-2/t4-,6-,7-,8-,9+,10+,11+,12-,13-,14-/m1/s1	Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)n1	C15H23N3O16P2	FWZKVMBRYZSGFS-WRUQXNMMSA-L				pmid	17526717;	;formula	C15H23N3O16P2;	;metacyc	CPD-12855
chebi:65525				bromophycolide A		CC1=C2Cc3cc(ccc3O)C(=O)O[C@@H](CC[C@](C)(O)[C@H](Br)CC[C@]2(C)[C@@H](Br)CC1)C(C)(C)Br	InChI=1S/C27H37Br3O4/c1-16-6-9-21(28)26(4)12-10-22(29)27(5,33)13-11-23(25(2,3)30)34-24(32)17-7-8-20(31)18(14-17)15-19(16)26/h7-8,14,21-23,31,33H,6,9-13,15H2,1-5H3/t21-,22+,23-,26-,27-/m0/s1	665.29200	SKIHYPQTROYIIT-VHXXJFIISA-N	(9S,12S,13R,15aS,16S)-13,16-dibromo-9-(2-bromopropan-2-yl)-3,12-dihydroxy-12,15a,19-trimethyl-1,9,10,11,12,13,14,15,15a,16,17,18-dodecahydro-7H-6,2-(metheno)-8-benzoxacycloheptadecin-7-one	C27H37Br3O4		chebi:25106	chebi:26878		chemspider	10480986;	;pmid	22214291	21309525	16268553;	;formula	C27H37Br3O4;	;reaxys	10220528
chebi:113099				1-(3-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea		282.815	C12H11ClN2S2	C1=CC(=CC(=C1)Cl)NC(=S)NCC2=CC=CS2	HUQUGVIUYLNXEX-UHFFFAOYSA-N	InChI=1S/C12H11ClN2S2/c13-9-3-1-4-10(7-9)15-12(16)14-8-11-5-2-6-17-11/h1-7H,8H2,(H2,14,15,16)				lincs	LSM-24509;	;formula	C12H11ClN2S2
chebi:69424				actinopolysporin C		C16H30O2	254.40820	InChI=1S/C16H30O2/c1-7-15(17)14(5)10-12(3)9-13(4)11-16(6,18)8-2/h10,12-13,18H,7-9,11H2,1-6H3/b14-10+	NFZDDCVNVZBRDV-GXDHUFHOSA-N	CCC(=O)C(\\C)=C\\C(C)CC(C)CC(C)(O)CC				pmid	21870828;	;formula	C16H30O2
chebi:104154				N,N-diethyl-2-[2-methyl-3-[2-(1-methyl-4-pyridin-1-iumyl)ethenyl]-1-indolyl]acetamide		CCN(CC)C(=O)CN1C(=C(C2=CC=CC=C21)C=CC3=CC=[N+](C=C3)C)C	JMQIUTULSXUGLC-UHFFFAOYSA-N	C23H28N3O	362.489	InChI=1S/C23H28N3O/c1-5-25(6-2)23(27)17-26-18(3)20(21-9-7-8-10-22(21)26)12-11-19-13-15-24(4)16-14-19/h7-16H,5-6,17H2,1-4H3/q+1				lincs	LSM-15513;	;formula	C23H28N3O
chebi:106162				N-[[(2S,3R)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridinecarboxamide		464.558	HJKYHUWIGCJTPR-PMAPCBKXSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4=CC=CC=N4)[C@H](C)CO	C26H32N4O4	InChI=1S/C26H32N4O4/c1-17-14-30(18(2)16-31)25(32)21-12-20(19-8-4-5-9-19)13-28-24(21)34-23(17)15-29(3)26(33)22-10-6-7-11-27-22/h6-8,10-13,17-18,23,31H,4-5,9,14-16H2,1-3H3/t17-,18-,23-/m1/s1		chebi:25529		lincs	LSM-17523;	;formula	C26H32N4O4
chebi:38320				(+)-usnic acid		WEYVVCKOOFYHRW-SFHVURJKSA-N	344.31544	InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m0/s1	d-Usnic acid	d-Usninic acid	CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O	(R)-usnic acid	C18H16O7	(9bR)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzo[b,d]furan-1(9bH)-one		chebi:38319		cas	7562-61-0;	;beilstein	4765696	4272511;	;formula	C18H16O7
chebi:25437				mycolates		mycolates		chebi:28868		
chebi:71868				phosphatidylethanolamine O-42:1 zwitterion		C47H94NO7P	816.2255	[NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	PE O-42:1	phosphatidylethanolamine(O-42:1)	PE(O-42:1)		chebi:68488		formula	C47H94NO7P
chebi:127382				(6R,7R,8S)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		447.527	HGEDECRDPWELMS-SGIRGMQISA-N	C26H29N3O4	CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4OC	InChI=1S/C26H29N3O4/c1-17(2)8-9-18-10-12-19(13-11-18)25-21-14-28(15-24(31)29(21)22(25)16-30)26(32)27-20-6-4-5-7-23(20)33-3/h4-7,10-13,17,21-22,25,30H,14-16H2,1-3H3,(H,27,32)/t21-,22+,25+/m0/s1				lincs	LSM-38940;	;formula	C26H29N3O4
chebi:98244				N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide		InChI=1S/C20H24ClN3O5S/c21-14-4-7-16(8-5-14)30(27,28)23-12-10-15-6-9-17(19(13-25)29-15)24-20(26)18-3-1-2-11-22-18/h1-5,7-8,11,15,17,19,23,25H,6,9-10,12-13H2,(H,24,26)/t15-,17+,19-/m0/s1	453.941	VBSGUKREVIUPDG-WDYCEAGBSA-N	C1C[C@H]([C@@H](O[C@@H]1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CO)NC(=O)C3=CC=CC=N3	C20H24ClN3O5S				lincs	LSM-9623;	;formula	C20H24ClN3O5S
chebi:85772				phosphatidylcholine O-40:7		phosphatidylcholine(O-40:7)	GPCho(O-40:7)	PC(O-40:7)	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	817.61419	C48H84NO7P	PC O-40:7		chebi:68489		formula	C48H84NO7P
chebi:7769				Olopatadine		CN(C)CC\\C=C1/c2ccccc2COc2ccc(CC(O)=O)cc12	337.413	C21H23NO3	InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8+	Olopatadine	JBIMVDZLSHOPLA-QGMBQPNBSA-N				cas	113806-05-6;	;kegg	C07789	D08293;	;formula	C21H23NO3
chebi:65679				CT2108B		370.39580	(7S)-3-[(1E,3E,5E)-hepta-1,3,5-trien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl (3S)-3-hydroxybutanoate	InChI=1S/C21H22O6/c1-4-5-6-7-8-9-16-11-15-12-18(23)21(3,20(25)17(15)13-26-16)27-19(24)10-14(2)22/h4-9,11-14,22H,10H2,1-3H3/b5-4+,7-6+,9-8+/t14-,21-/m0/s1	C\\C=C\\C=C\\C=C\\C1=CC2=CC(=O)[C@](C)(OC(=O)C[C@H](C)O)C(=O)C2=CO1	C21H22O6	DWEOLLYPKQIHIN-JOAINMFFSA-N		chebi:35681	chebi:33308	chebi:37407	chebi:51689		pmid	12932120;	;formula	C21H22O6;	;reaxys	9513719
chebi:75592				L-cycloserine		(S)-4-amino-isoxazolidin-3-one	[H][C@]1(N)CONC1=O	DYDCUQKUCUHJBH-REOHCLBHSA-N	cyclo-L-serine	C3H6N2O2	102.09190	InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1	(-)-4-amino-3-isoxazolidinone	(-)-cycloserine	L-CS	(-)-4-aminoisoxazolidin-3-one	levcycloserine	(4S)-4-amino-1,2-oxazolidin-3-one	L-4-aminoisoxazolidin-3-one	(S)-(-)-cycloserine	(4S)-4-aminoisoxazolidin-3-one	levcicloserina	(S)-4-amino-3-isoxazolidinone	levcycloserinum		chebi:23503		cas	339-72-0;	;lincs	LSM-5639;	;kegg	D04706;	;hmdb	HMDB14405;	;formula	C3H6N2O2;	;metacyc	CPD-2483;	;drugbank	DB00260;	;pmid	6501090	8556395	7353584	638858	19932170	3430071	6723595	3771514	4150977;	;reaxys	80799
chebi:75922				nepafenac		nepafenac	254.28390	QEFAQIPZVLVERP-UHFFFAOYSA-N	AL 6515	Nevanac	AL-6515	NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N	2-amino-3-benzoylbenzeneacetamide	InChI=1S/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18)	2-(2-amino-3-benzoylphenyl)acetamide	nepafenaco	C15H14N2O2	AHR 9434	AHR-9434	nepafenacum		chebi:29347		wikipedia	Nepafenac;	;kegg	D05143;	;hmdb	HMDB15678;	;formula	C15H14N2O2;	;cas	78281-72-8;	;drugbank	DB06802;	;pmid	17060788	23715071	20674259	22927737	21932014	10850858	23928675	16529348	10850857	16466612	21926942;	;reaxys	4256257
chebi:28000		chebi:21596	chebi:7183		N-acetyl-D-hexosaminide		CC(=O)NC1C(O)C(O)C(CO)O[C@H]1O[*]	N-acetyl-D-hexosaminides	220.19990	N-Acetyl-beta-D-hexosaminide	C8H14NO6R				kegg	C03879;	;formula	C8H14NO6R
chebi:89510				Deoxypyridinoline		412.438	4-(2-Amino-2-carboxyethyl)-1-(5-amino-5-carboxypentyl)-3-(3-amino-3-carboxypropyl)-5-hydroxy-Pyridinium inner salt stereoisomer	Deoxypiridinoline	Desoxypyridinoline	Lysylpyridinoline	Deoxypyridinolone	InChI=1S/C18H28N4O7/c19-12(16(24)25)3-1-2-6-22-8-10(4-5-13(20)17(26)27)11(15(23)9-22)7-14(21)18(28)29/h8-9,12-14H,1-7,19-21H2,(H3-,23,24,25,26,27,28,29)/t12-,13-,14-/m0/s1	Deoxypirydynoline	4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxylatopropyl]-1-[(5S)-5-amino-5-carboxypentyl]-5-hydroxypyridin-1-ium	Deoxypyridoline	N-(5-Amino-5-carboxypentyl)-3-hydroxy-4-(2-amino-2-carboxyethyl)-5-(3-amino-3-carboxypropyl)pyridine	Deoxy-pyridinoline	Deoxipyridinoline	C18H28N4O7	C=1C(=C(C(=C[N+]1CCCC[C@@H](C(=O)O)N)O)C[C@@H](C(=O)O)N)CC[C@@H](C(=O)[O-])N	ZAHDXEIQWWLQQL-IHRRRGAJSA-N				cas	83462-55-9;	;hmdb	HMDB00569;	;pmid	12488435	8581871	16751696	10982756	12595629	17229003	8450043	16583470	17022050	11805003	15968302	7987481	16404967	15225370;	;formula	C18H28N4O7
chebi:128141				(4R,7S)-4-[(4-methoxyphenyl)methyl]-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		CC(C)[C@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2	InChI=1S/C20H28N4O3/c1-14(2)19-13-27-12-17-11-24(23-22-17)9-8-16(20(25)21-19)10-15-4-6-18(26-3)7-5-15/h4-7,11,14,16,19H,8-10,12-13H2,1-3H3,(H,21,25)/t16-,19+/m0/s1	BUJNRAADAGIHRJ-QFBILLFUSA-N	C20H28N4O3	372.462		chebi:24995		lincs	LSM-39696;	;formula	C20H28N4O3
chebi:129824				cyclohexyl-[(1R)-1-(hydroxymethyl)-7-methoxy-1'-methyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		InChI=1S/C25H35N3O3/c1-27-12-10-25(11-13-27)16-28(24(30)17-6-4-3-5-7-17)21(15-29)23-22(25)19-9-8-18(31-2)14-20(19)26-23/h8-9,14,17,21,26,29H,3-7,10-13,15-16H2,1-2H3/t21-/m0/s1	C25H35N3O3	425.565	RFBNFQOGRBGJJB-NRFANRHFSA-N	CN1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5CCCCC5				lincs	LSM-41375;	;formula	C25H35N3O3
chebi:113694				1-[[(2R,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		C22H36N4O4	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	GIKJWVQVMSIYNX-GUXCAODWSA-N	420.546	InChI=1S/C22H36N4O4/c1-14(2)23-22(29)25(7)12-20-15(3)11-26(16(4)13-27)21(28)18-10-17(24(5)6)8-9-19(18)30-20/h8-10,14-16,20,27H,11-13H2,1-7H3,(H,23,29)/t15-,16+,20+/m1/s1		chebi:23665		lincs	LSM-25126;	;formula	C22H36N4O4
chebi:73636				Phe-Thr		L-Phe-L-Thr	L-phenylalanyl-L-threonine	F-T	FT	C[C@@H](O)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O	C13H18N2O4	InChI=1S/C13H18N2O4/c1-8(16)11(13(18)19)15-12(17)10(14)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10+,11+/m1/s1	NYQBYASWHVRESG-MIMYLULJSA-N	266.29300		chebi:46761		hmdb	HMDB29005;	;reaxys	5072339;	;formula	C13H18N2O4
chebi:69315				endiandramide A		C26H31NO3	405.52920	InChI=1S/C26H31NO3/c1-14(2)12-27-26(28)19-5-4-16-11-21-20(18-7-6-17(19)24(16)25(18)21)9-15-3-8-22-23(10-15)30-13-29-22/h3-8,10,14,16-21,24-25H,9,11-13H2,1-2H3,(H,27,28)/t16-,17+,18-,19-,20-,21+,24-,25-/m1/s1	VJYDYOYYSFAXSI-DLGBIPEUSA-N	(1S,1aS,2aS,5R,5aR,7aR,7bS,7cS)-1-(1,3-Benzodioxol-5-ylmethyl)-N-isobutyl-1a,2,2a,5,5a,7a,7b,7c-octahydro-1H-cyclobuta[bc]acenaphthylene-5-carboxamide	[H][C@]12C[C@@]3([H])[C@H](Cc4ccc5OCOc5c4)[C@@]4([H])C=C[C@@]([H])([C@@H](C=C1)C(=O)NCC(C)C)[C@]2([H])[C@@]34[H]				pmid	21846089;	;formula	C26H31NO3
chebi:130029				1-[(3R,9S,10S)-9-[[(3,5-dimethyl-4-isoxazolyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea		QMGYLKINQXSPDQ-ZAUAPEEVSA-N	753.831	C35H46F3N5O8S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=C(ON=C4C)C	InChI=1S/C35H46F3N5O8S/c1-21-18-43(22(2)20-44)33(45)29-17-28(40-34(46)39-27-12-10-26(11-13-27)35(36,37)38)14-15-30(29)50-23(3)9-7-8-16-49-31(21)19-42(6)52(47,48)32-24(4)41-51-25(32)5/h10-15,17,21-23,31,44H,7-9,16,18-20H2,1-6H3,(H2,39,40,46)/t21-,22-,23+,31+/m0/s1		chebi:24995		lincs	LSM-41580;	;formula	C35H46F3N5O8S
chebi:125996				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide		519.612	BIPWQDPXNYPYPT-OJLQRUNKSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	InChI=1S/C25H33N3O7S/c1-16-11-28(17(2)14-29)25(30)20-10-19(26-36(4,31)32)6-8-21(20)35-24(16)13-27(3)12-18-5-7-22-23(9-18)34-15-33-22/h5-10,16-17,24,26,29H,11-15H2,1-4H3/t16-,17-,24+/m1/s1	C25H33N3O7S		chebi:35358		lincs	LSM-37563;	;formula	C25H33N3O7S
chebi:120193				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide		OVKJLPKMZNQLNH-CYXNTTPDSA-N	InChI=1S/C28H37N3O4/c32-20-26-25(30-27(33)15-18-31-16-5-2-6-17-31)14-13-24(35-26)19-28(34)29-23-11-9-22(10-12-23)21-7-3-1-4-8-21/h1,3-4,7-12,24-26,32H,2,5-6,13-20H2,(H,29,34)(H,30,33)/t24-,25-,26+/m1/s1	C1CCN(CC1)CCC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4	479.612	C28H37N3O4				lincs	LSM-31636;	;formula	C28H37N3O4
chebi:15367		chebi:45376	chebi:8815		all-trans-retinoic acid		Stieva-A	(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid	Retisol-A	trans-Retinoic acid	all-trans-Vitamin A acid	SHGAZHPCJJPHSC-YCNIQYBTSA-N	RETINOIC ACID	3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8-nonatetraenoic acid (ECL)	Retinoic acid	tretinoin	Ro 1-5488	InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+	(all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid	all-trans-Vitamin A1 acid	all-trans-Tretinoin	beta-Retinoic acid	Renova	Vitamin A acid	Tretin M	CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(O)=O	all-trans-beta-Retinoic acid	Acide retinoique (French) (DSL)	Vesanoid	AGN 100335	all-trans-Retinoic acid	all-(E)-Retinoic acid	Retin-A	Tretinoine (French) (EINECS)	C20H28O2	300.43512		chebi:26536		wikipedia	Tretinoin;	;cas	302-79-4;	;pdbechem	REA;	;kegg	C00777	D00094;	;hmdb	HMDB01852;	;formula	C20H28O2;	;lipid_maps_instance	LMPR01090019;	;beilstein	2057223;	;drugbank	DB00755;	;pmid	22177959	18977311	19427305	15476854	18183617	22514600	16569247	18678272	21924320	18162363	18052213	18819820	14705145	15675886	18322276	18440196	18400206	22538278	17166212	15537748	11904404	22532966	14978018	22741806	18085670	18318655	16688769	15376324	22428994	19597529	14581379	22244299	19112091	18404486	11073974	16819260	14627725	11896294	17204142	19144697	15839997	16685080	11214352	15327395	14704332	22534100	15194426	17073551	11332619	15539337	21993673	22134377	11437362	11556813	16720557	22261335	19587328	16920920	21898109	15318809	11722649	15359008	16847436	19841174	14605492	22180426	11343416	19814868;	;reaxys	2057223
chebi:60234				Ac-Asp-N(6)-\{(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl\}-KATIGFEVQEE		C71H99F3N14O25	1605.61980	KMYLUWLRCJIQBK-IFOGSSKMSA-N	N-acetyl-L-alpha-aspartyl-N(6)-{(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl}-L-lysyl-L-alanyl-L-threonyl-L-isoleucylglycyl-L-phenylalanyl-L-alpha-glutamyl-L-valyl-L-glutaminyl-L-alpha-glutamyl-L-glutamic acid	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)\\C=C\\c1ccc(cc1)C(F)(F)F)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	InChI=1S/C71H99F3N14O25/c1-8-36(4)58(87-69(111)59(38(6)89)88-60(102)37(5)78-61(103)43(81-66(108)49(33-56(100)101)79-39(7)90)16-12-13-31-76-51(92)27-19-40-17-20-42(21-18-40)71(72,73)74)67(109)77-34-52(93)80-48(32-41-14-10-9-11-15-41)65(107)83-46(24-29-54(96)97)64(106)86-57(35(2)3)68(110)84-44(22-26-50(75)91)62(104)82-45(23-28-53(94)95)63(105)85-47(70(112)113)25-30-55(98)99/h9-11,14-15,17-21,27,35-38,43-49,57-59,89H,8,12-13,16,22-26,28-34H2,1-7H3,(H2,75,91)(H,76,92)(H,77,109)(H,78,103)(H,79,90)(H,80,93)(H,81,108)(H,82,104)(H,83,107)(H,84,110)(H,85,105)(H,86,106)(H,87,111)(H,88,102)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,112,113)/b27-19+/t36-,37-,38+,43-,44-,45-,46-,47-,48-,49-,57-,58-,59-/m0/s1	Ac-Asp-N-{(2E)-3-[4-(trifluoroformyl)phenyl]prop-2-enoyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu	Ac-Asp-N-{(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl}-Lys-Ala-Thr-Ile-Gly-Phe-Glu-Val-Gln-Glu-Glu		chebi:15841	chebi:46895		pmid	11509645;	;formula	C71H99F3N14O25
chebi:5957				ipratropium bromide hydrate		[Br-].[H]O[H].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C	InChI=1S/C20H30NO3.BrH.H2O/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H;1H2/q+1;;/p-1/t16-,17+,18+,19?,21+;;	(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane bromide--water (1/1)	ipratropium bromide hydrate	KEWHKYJURDBRMN-ZEODDXGYSA-M	430.37642	C20H30NO3.H2O.Br	ipratropium bromide monohydrate	ipratropium bromide	C20H32BrNO4				cas	66985-17-9;	;drugbank	DB00332;	;kegg	D02212;	;formula	C20H32BrNO4	C20H30NO3.H2O.Br
chebi:9777				Tuliposide A		InChI=1S/C11H18O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-16H,1-4H2/t6-,7-,8+,9-,11+/m1/s1	278.256	SQRUWMQAWMLKPR-DZEUPHNYSA-N	C11H18O8	Tuliposide A	OCCC(=C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O				cas	19870-30-5;	;kegg	C08561;	;knapsack	C00001327;	;formula	C11H18O8
chebi:31399		chebi:551341		cilnidipine		C27H28N2O7	cilnidipine	492.52040	2-methoxyethyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate	KJEBULYHNRNJTE-DHZHZOJOSA-N	COCCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC\\C=C\\c1ccccc1	(+-)-(E)-cinnamyl 2-methoxyethyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate	InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8+				cas	132203-70-4;	;wikipedia	Cilnidipine;	;kegg	D01173;	;formula	492.52040	C27H28N2O7;	;patent	EP161877	US4672068
chebi:47855				difluoromethane		methylene difluoride	RWRIWBAIICGTTQ-UHFFFAOYSA-N	difluoromethane	CF2H2	[H]C([H])(F)F	InChI=1S/CH2F2/c2-1-3/h1H2	methylene fluoride	Difluormethan	52.02339	CH2F2	Freon 32				beilstein	1730795;	;cas	75-10-5;	;gmelin	259463;	;formula	CH2F2
chebi:99835				N-[(2R,3S,6S)-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(3-pyridinyl)acetamide		402.491	InChI=1S/C20H30N6O3/c1-25(2)12-16-13-26(24-23-16)9-7-17-5-6-18(19(14-27)29-17)22-20(28)10-15-4-3-8-21-11-15/h3-4,8,11,13,17-19,27H,5-7,9-10,12,14H2,1-2H3,(H,22,28)/t17-,18-,19-/m0/s1	C20H30N6O3	CN(C)CC1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)CC3=CN=CC=C3	NKPFHNDONDWVBL-FHWLQOOXSA-N				lincs	LSM-11214;	;formula	C20H30N6O3
chebi:102492				N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]-2-methylbenzenesulfonamide		NMMAJMJUDCVZMW-ZCNNSNEGSA-N	CC1=CC=CC=C1S(=O)(=O)NCC[C@@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC=C3C	C22H30N2O6S2	InChI=1S/C22H30N2O6S2/c1-16-7-3-5-9-21(16)31(26,27)23-14-13-18-11-12-19(20(15-25)30-18)24-32(28,29)22-10-6-4-8-17(22)2/h3-10,18-20,23-25H,11-15H2,1-2H3/t18-,19+,20-/m0/s1	482.616				lincs	LSM-13841;	;formula	C22H30N2O6S2
chebi:96811				3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		BKRQCUCZQROLSQ-PMAPCBKXSA-N	C25H36N6O6	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)N=N2)[C@H](C)CO	InChI=1S/C25H36N6O6/c1-17-12-31(18(2)15-32)24(33)5-4-8-30-13-20(27-28-30)16-37-23(17)14-29(3)25(34)26-19-6-7-21-22(11-19)36-10-9-35-21/h6-7,11,13,17-18,23,32H,4-5,8-10,12,14-16H2,1-3H3,(H,26,34)/t17-,18-,23-/m1/s1	516.591		chebi:24995		lincs	LSM-8190;	;formula	C25H36N6O6
chebi:74604				guanosine 2'-monophosphate(2-)		C10H12N5O8P	361.20470	WTIFIAZWCCBCGE-UUOKFMHZSA-L	2'-O-phosphonatoguanosine	guanosine 2'-monophosphate	InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1	guanosine 2'-phosphate(2-)	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP([O-])([O-])=O				reaxys	4166268;	;formula	C10H12N5O8P;	;metacyc	CPD-13025
chebi:103472				1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C27H46N4O5	InChI=1S/C27H46N4O5/c1-18(2)28-27(34)29-22-11-12-24-23(14-22)26(33)31(20(4)17-32)15-19(3)25(16-30(6)7)35-13-9-8-10-21(5)36-24/h11-12,14,18-21,25,32H,8-10,13,15-17H2,1-7H3,(H2,28,29,34)/t19-,20+,21-,25+/m0/s1	506.679	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C	YWYDVFGOYOJBGO-UGCAPWQASA-N		chebi:24995		lincs	LSM-14816;	;formula	C27H46N4O5
chebi:59409				S. flexneri serotype 2b O-specific polysaccharide		[(->2)-[alpha-D-Glc-(1->3)]-alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-[alpha-D-Glc-(1->4)]-alpha-L-Rha-(1->3)-beta-D-GlcNAc-(1->)]n	[(->2)-[alpha-D-Glcp-(1->3)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-[alpha-D-Glcp-(1->4)]-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc-(1->)]n	(C38H63NO27)n	S. flexneri serotype 2b O-PS repeating unit	Shigella flexneri serotype 2b O-specific polysaccharide				pmid	6196376;	;formula	(C38H63NO27)n
chebi:28902		chebi:11112	chebi:24710	chebi:7299		N-phenylhydroxylamine		N-hydroxyaniline	CKRZKMFTZCFYGB-UHFFFAOYSA-N	(Hydroxyamino)benzene	Hydroxylaminobenzene	N-hydroxybenzenamine	phenylhydroxylamine	ONc1ccccc1	C6H7NO	109.12592	N-hydroxylaniline	N-phenylhydroxylamine	InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H				beilstein	507174;	;kegg	C16685	C02720;	;gmelin	101500;	;formula	C6H7NO;	;um-bbd_compid	c0315;	;cas	100-65-2;	;reaxys	507174;	;pmid	23766821	11304127
chebi:69592				Marinacarboline A		C23H21N3O3	1-acetyl-N-[2-(4-methoxyphenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide	COc1ccc(CCNC(=O)c2cc3c4ccccc4[nH]c3c(n2)C(C)=O)cc1	InChI=1S/C23H21N3O3/c1-14(27)21-22-18(17-5-3-4-6-19(17)25-22)13-20(26-21)23(28)24-12-11-15-7-9-16(29-2)10-8-15/h3-10,13,25H,11-12H2,1-2H3,(H,24,28)	VKJCZWWGRIELQT-UHFFFAOYSA-N	387.43110				pmid	21977916;	;formula	C23H21N3O3
chebi:128536				1-[(3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-(2-pyridinyl)ethanone		C25H24FN3O2	417.476	InChI=1S/C25H24FN3O2/c26-18-5-3-4-16(12-18)17-7-8-22-21(13-17)25-20(23(15-30)28-22)9-11-29(25)24(31)14-19-6-1-2-10-27-19/h1-8,10,12-13,20,23,25,28,30H,9,11,14-15H2/t20-,23+,25-/m0/s1	GZOHHZSSNRGAHO-ZWSUVBHBSA-N	C1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)C4=CC(=CC=C4)F)CO)C(=O)CC5=CC=CC=N5				lincs	LSM-40090;	;formula	C25H24FN3O2
chebi:120179				2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		417.499	C22H31N3O5	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	InChI=1S/C22H31N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-8,16,18-20,26H,9-15H2,1H3,(H,23,27)(H,24,28)/t16-,18-,19-,20+/m0/s1	NQVHKOMHSOOYQX-FRYIKTPZSA-N		chebi:22475		lincs	LSM-31622;	;formula	C22H31N3O5
chebi:133485				4'-Methyl-2,2'-bipyridine-4-carboxaldehyde		C12H10N2O	O=C(C1=C(C(=NC(=C1[H])[H])C2=NC(=C(C(=C2[H])C([H])([H])[H])[H])[H])[H])[H]	SMPJZGCAUYUJJE-UHFFFAOYSA-N	2-(4-methylpyridin-2-yl)pyridine-4-carbaldehyde	198.221	InChI=1S/C12H10N2O/c1-9-2-4-13-11(6-9)12-7-10(8-15)3-5-14-12/h2-8H,1H3	bpy-CHO		chebi:35545		cas	104704-09-8;	;pubchem	11193972;	;formula	C12H10N2O
chebi:118882				N-[3-(dimethylamino)propyl]-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[[1-oxo-2-(3-pyridinyl)ethyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide		390.477	CN(C)CCCNC(=O)C[C@H]1C=C[C@@H]([C@@H](O1)CO)NC(=O)CC2=CN=CC=C2	DTKWTAJBQNGVNM-SQNIBIBYSA-N	InChI=1S/C20H30N4O4/c1-24(2)10-4-9-22-19(26)12-16-6-7-17(18(14-25)28-16)23-20(27)11-15-5-3-8-21-13-15/h3,5-8,13,16-18,25H,4,9-12,14H2,1-2H3,(H,22,26)(H,23,27)/t16-,17+,18+/m1/s1	C20H30N4O4				lincs	LSM-30331;	;formula	C20H30N4O4
chebi:102671				1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-cyclopentylurea		457.563	GFIPGJIGSRXJBU-AYEZKCMBSA-N	C1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5	C25H35N3O5	InChI=1S/C25H35N3O5/c29-15-22-24-20(13-18(32-22)14-23(30)28-10-4-1-5-11-28)19-12-17(8-9-21(19)33-24)27-25(31)26-16-6-2-3-7-16/h8-9,12,16,18,20,22,24,29H,1-7,10-11,13-15H2,(H2,26,27,31)/t18-,20+,22+,24-/m0/s1				lincs	LSM-14018;	;formula	C25H35N3O5
chebi:102273				N-[(3,5-difluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]acetamide		InChI=1S/C23H24F5N3O4/c24-15-7-13(8-16(25)9-15)11-29-21(33)10-18-5-6-19(20(12-32)35-18)31-22(34)30-17-3-1-14(2-4-17)23(26,27)28/h1-4,7-9,18-20,32H,5-6,10-12H2,(H,29,33)(H2,30,31,34)/t18-,19-,20-/m1/s1	CXBDXCVDLXJCMX-VAMGGRTRSA-N	C23H24F5N3O4	C1C[C@H]([C@H](O[C@H]1CC(=O)NCC2=CC(=CC(=C2)F)F)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	501.447				lincs	LSM-13626;	;formula	C23H24F5N3O4
chebi:104114				N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclopentanamine		OXBGNWDZXDFSIY-UHFFFAOYSA-N	InChI=1S/C21H26ClNO2/c1-2-24-20-13-17(14-23-18-10-6-7-11-18)12-19(22)21(20)25-15-16-8-4-3-5-9-16/h3-5,8-9,12-13,18,23H,2,6-7,10-11,14-15H2,1H3	359.890	C21H26ClNO2	CCOC1=C(C(=CC(=C1)CNC2CCCC2)Cl)OCC3=CC=CC=C3				lincs	LSM-15472;	;formula	C21H26ClNO2
chebi:30374				tetraamminediaquanickel(2+)		WRYRPCCQFHGQPU-UHFFFAOYSA-N	H16N4NiO2	tetraamminediaquanickel(2+)	InChI=1S/4H3N.Ni.2H2O/h4*1H3;;2*1H2/q;;;;+2;;	[H][O]([H])[Ni++]([O]([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]	tetraamminediaquanickel(II)	[Ni(NH3)4(OH2)2](2+)	162.84620				gmelin	430835;	;formula	H16N4NiO2;	;molbase	615
chebi:57303				deoxyamidinoproclavaminic acid zwitterion		UYADDEKIZFRINK-LURJTMIESA-N	(2S)-5-{[amino(iminio)methyl]amino}-2-(2-oxoazetidin-1-yl)pentanoate	228.24830	deoxyamidinoproclavaminate	InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1	C9H16N4O3	NC(=[NH2+])NCCC[C@H](N1CCC1=O)C([O-])=O				formula	C9H16N4O3
chebi:79197				glas#1		ascr#1 beta-D-glucopyranosyl ester	438.46670	beta-D-glucopyranos-1-yl (6R)-6-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]heptanoate	(6R)-6-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]heptanoic acid beta-D-glucopyranos-1-yl ester	beta-D-glucopyranosyl (6R)-6-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]heptanoate	C[C@H](CCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	MVQVASRYTUDSCI-POLQEPQQSA-N	C19H34O11	ascr#1 beta-D-glucopyranos-1-yl ester	1-O-{(6R)-6-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]heptanoyl}-beta-D-glucopyranose	InChI=1S/C19H34O11/c1-9(27-18-12(22)7-11(21)10(2)28-18)5-3-4-6-14(23)30-19-17(26)16(25)15(24)13(8-20)29-19/h9-13,15-22,24-26H,3-8H2,1-2H3/t9-,10+,11-,12-,13-,15-,16+,17-,18-,19+/m1/s1	(6R)-6-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]heptanoic acid beta-D-glucopyranosyl ester	beta-D-glucos-1''-yl-6R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-heptanoate		chebi:79198		smid	glas%231;	;reaxys	22233476;	;formula	C19H34O11;	;pmid	22239548
chebi:71444				alpha-KDN-(2->6)-beta-D-Galp-(1->4)-D-GlcpNAc		RTFNKGDEJCVTBF-UMDFHDSISA-N	[H][C@]1(O[C@@](C[C@H](O)[C@H]1O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	KDNalpha2-6Galbeta1-4GlcNAc	C23H39NO19	3-deoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	deamino-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine	(6R)-3-deoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)2-acetamido-2-deoxy-D-glucopyranose	633.55110	alpha-KDN-(2->6)-beta-D-Gal-(1->4)-D-GlcNAc	InChI=1S/C23H39NO19/c1-6(27)24-11-15(33)18(9(4-26)40-20(11)36)42-21-17(35)16(34)14(32)10(41-21)5-39-23(22(37)38)2-7(28)12(30)19(43-23)13(31)8(29)3-25/h7-21,25-26,28-36H,2-5H2,1H3,(H,24,27)(H,37,38)/t7-,8+,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+,19+,20?,21-,23+/m0/s1				pmid	19443021;	;formula	C23H39NO19
chebi:90314				beta-aminoorceimine		C28H25N3O5	483.516	cis-4,4'-(7-amino-3-imino-1,9-dimethyl-3H-phenoxazine-2,8-diyl)bis(5-methylbenzene-1,3-diol)	JAGGYJXPPMQTOZ-UHFFFAOYSA-N	C=12C=C(C(=C(C1N=C3C(O2)=CC(C(=C3C)C4=C(C=C(C=C4O)O)C)=N)C)C=5C(=CC(=CC5C)O)O)N	InChI=1S/C28H25N3O5/c1-11-5-15(32)7-19(34)23(11)25-13(3)27-21(9-17(25)29)36-22-10-18(30)26(14(4)28(22)31-27)24-12(2)6-16(33)8-20(24)35/h5-10,29,32-35H,30H2,1-4H3		chebi:33272		reaxys	598830;	;formula	C28H25N3O5
chebi:105670				[2-(1-piperidinyl)-1,3-benzothiazol-6-yl]-[4-(2-pyridinyl)-1-piperazinyl]methanone		InChI=1S/C22H25N5OS/c28-21(26-14-12-25(13-15-26)20-6-2-3-9-23-20)17-7-8-18-19(16-17)29-22(24-18)27-10-4-1-5-11-27/h2-3,6-9,16H,1,4-5,10-15H2	407.534	C22H25N5OS	WWXGUANLVAIXOE-UHFFFAOYSA-N	C1CCN(CC1)C2=NC3=C(S2)C=C(C=C3)C(=O)N4CCN(CC4)C5=CC=CC=N5				lincs	LSM-17033;	;formula	C22H25N5OS
chebi:116168				2-(1,3-benzoxazol-2-ylthio)propanoic acid		CC(C(=O)O)SC1=NC2=CC=CC=C2O1	C10H9NO3S	InChI=1S/C10H9NO3S/c1-6(9(12)13)15-10-11-7-4-2-3-5-8(7)14-10/h2-6H,1H3,(H,12,13)	MWCCDEDKPAULRG-UHFFFAOYSA-N	223.250				lincs	LSM-27624;	;formula	C10H9NO3S
chebi:92961				3-nitropropanoic acid [(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris(3-nitro-1-oxopropoxy)-2-oxanyl]methyl ester		JMPKPWBLQUWFHQ-LUAGPVBASA-N	584.400	C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-]	InChI=1S/C18H24N4O18/c23-11(1-5-19(28)29)36-9-10-15(38-12(24)2-6-20(30)31)16(39-13(25)3-7-21(32)33)17(18(27)37-10)40-14(26)4-8-22(34)35/h10,15-18,27H,1-9H2/t10-,15-,16+,17-,18-/m1/s1	C18H24N4O18				lincs	LSM-3220;	;formula	C18H24N4O18
chebi:72402				lysophosphatidylserine 14:0(1-)		C20H39NO9P	LPS 14:0	LPS(14:0)	468.5009	lysophosphatidylserine(14:0)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	Lyso-PS(14:0)		chebi:68497		formula	C20H39NO9P
chebi:113311				4-fluoro-N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide		RIYOEJIKZKGUHQ-WWMYMODYSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@@H](C)CO	InChI=1S/C22H32FN5O5S/c1-16-11-28(17(2)14-29)22(30)5-4-10-27-12-19(24-25-27)15-33-21(16)13-26(3)34(31,32)20-8-6-18(23)7-9-20/h6-9,12,16-17,21,29H,4-5,10-11,13-15H2,1-3H3/t16-,17+,21+/m1/s1	C22H32FN5O5S	497.585		chebi:24995		lincs	LSM-24722;	;formula	C22H32FN5O5S
chebi:16454		chebi:25846	chebi:14739		pantothenate		InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1	218.22700	pantothenate	C9H16NO5	CC(C)(CO)C(O)C(=O)NCCC([O-])=O	GHOKWGTUZJEAQD-UHFFFAOYSA-M	N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alaninate	3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate		chebi:35757		pmid	21463532;	;formula	C9H16NO5
chebi:126165				[(2R,3R)-1-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-phenylmethanone		434.479	InChI=1S/C26H24F2N2O2/c27-21-11-12-22(28)20(13-21)14-30-23(15-31)24(18-7-3-1-4-8-18)26(30)16-29(17-26)25(32)19-9-5-2-6-10-19/h1-13,23-24,31H,14-17H2/t23-,24+/m0/s1	C1C2(CN1C(=O)C3=CC=CC=C3)[C@@H]([C@@H](N2CC4=C(C=CC(=C4)F)F)CO)C5=CC=CC=C5	C26H24F2N2O2	MSBHWXQEIAZCAP-BJKOFHAPSA-N				lincs	LSM-37732;	;formula	C26H24F2N2O2
chebi:48970				montelukast nitrile		(R,E)-2-(1-((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetonitrile	InChI=1S/C35H35ClN2OS/c1-34(2,39)31-9-4-3-7-26(31)13-17-33(40-24-35(18-19-35)20-21-37)28-8-5-6-25(22-28)10-15-30-16-12-27-11-14-29(36)23-32(27)38-30/h3-12,14-16,22-23,33,39H,13,17-20,24H2,1-2H3/b15-10+/t33-/m1/s1	LFNFSZSLPYLMBG-LDXVMNHOSA-N	567.18398	{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetonitrile	CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC#N)c1cccc(\\C=C\\c2ccc3ccc(Cl)cc3n2)c1	C35H35ClN2OS		chebi:18379		patent	EP1886997;	;formula	C35H35ClN2OS
chebi:2533				alachlor		Alachlore	2-Chloro-2',6'-diethyl-N-(methoxymethyl)acetanilide	C14H20ClNO2	Chloressigsaeure-N-(methoxymethyl)-2,6-diaethylanilid	XCSGPAVHZFQHGE-UHFFFAOYSA-N	Alachlor	2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide	CCc1cccc(CC)c1N(COC)C(=O)CCl	269.76700	InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3		chebi:29347		cas	15972-60-8;	;lincs	LSM-19972;	;kegg	C10928;	;hmdb	HMDB31766;	;formula	C14H20ClNO2;	;pesticides	alachlor;	;beilstein	2944476;	;pmid	23599414	11807927;	;reaxys	2944476
chebi:111729				1-[[(2R,3S)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	C34H43N5O5	InChI=1S/C34H43N5O5/c1-22-19-39(23(2)21-40)32(41)27-16-10-18-29(36-33(42)35-25-13-5-4-6-14-25)31(27)44-30(22)20-38(3)34(43)37-28-17-9-12-24-11-7-8-15-26(24)28/h7-12,15-18,22-23,25,30,40H,4-6,13-14,19-21H2,1-3H3,(H,37,43)(H2,35,36,42)/t22-,23+,30-/m0/s1	DNNIAXRFSGYFCB-BURCIIJTSA-N	601.737				lincs	LSM-23143;	;formula	C34H43N5O5
chebi:112013				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		InChI=1S/C27H37N3O4/c1-6-14-30-16-19(2)25(33-5)17-29(4)27(32)23-15-22(12-13-24(23)34-18-20(30)3)28-26(31)21-10-8-7-9-11-21/h7-13,15,19-20,25H,6,14,16-18H2,1-5H3,(H,28,31)/t19-,20+,25-/m1/s1	SWHZQECMUFTZAT-OHUGHZGNSA-N	467.601	CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C	C27H37N3O4		chebi:24995		lincs	LSM-23426;	;formula	C27H37N3O4
chebi:85986				3-deoxy-alpha-D-manno-oct-2-ulosonate		237.18460	3-deoxy-alpha-D-manno-oct-2-ulopyranosonate	OC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O	InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/p-1/t3-,4-,5-,6-,8-/m1/s1	3-deoxy-alpha-D-manno-oct-2-ulosonate	C8H13O8	NNLZBVFSCVTSLA-HXUQBWEZSA-M		chebi:33721	chebi:35757		formula	C8H13O8
chebi:33668				1,2-didehydrobenzene		cyclohexa-1,3-dien-5-yne	KLYCPFXDDDMZNQ-UHFFFAOYSA-N	1,2-didehydrobenzene	1,3-cyclohexadien-5-yne	InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-4H	C1=CC#CC=C1	76.09596	1,2-benzyne	o-benzyne	benzyne	C6H4				cas	462-80-6;	;beilstein	1071221;	;gmelin	277764;	;formula	C6H4
chebi:55352				(R)-atenolol		CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	atenolol	(R)-(+)-Atenolol	atenololum	InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1	METKIMKYRPQLGS-GFCCVEGCSA-N	C14H22N2O3	2-[4-({(2R)2-hydroxy-3-[(propan-2-yl)amino]propyl}oxy)phenyl]acetamide	266.33610	(+)-Atenolol		chebi:2904		beilstein	4234250;	;drugbank	DB00335;	;lincs	LSM-5757;	;formula	C14H22N2O3;	;cas	56715-13-0
chebi:93519				N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxopentyl]-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide		C27H31F3N4O7S	612.620	HZZZZODVDSHQRG-UHFFFAOYSA-N	COC1=CC(=C(C=C1C(=O)CCCCN2CCC3(CC2)C(=O)NC(=O)N3)NS(=O)(=O)C4=CC=C(C=C4)C(F)(F)F)OC	InChI=1S/C27H31F3N4O7S/c1-40-22-16-23(41-2)20(33-42(38,39)18-8-6-17(7-9-18)27(28,29)30)15-19(22)21(35)5-3-4-12-34-13-10-26(11-14-34)24(36)31-25(37)32-26/h6-9,15-16,33H,3-5,10-14H2,1-2H3,(H2,31,32,36,37)		chebi:76224		lincs	LSM-3943;	;formula	C27H31F3N4O7S
chebi:48522		chebi:45938	chebi:29142		2-methyl-1-hydroxypropylthiamine diphosphate		3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-2-(1-hydroxy-2-methylpropyl)-4-methyl-1,3-thiazol-3-ium	InChI=1S/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,14,21H,5-6,8H2,1-4H3,(H4-,17,18,19,22,23,24,25,26)/p+1	2-methyl-1-hydroxypropyl-thiamine diphosphate	1-hydroxy-2-methylpropyl-thiamine pyrophosphate	2-methyl-1-hydroxypropyl-thiamine pyrophosphate	1-hydroxy-2-methylpropyl-thiamine diphosphate	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methylpropyl)-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium	SSYCSHKTIOHFEZ-UHFFFAOYSA-O	CC(C)C(O)c1sc(CCOP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N	2-Methyl-1-hydroxypropyl-TPP	497.42000	C16H27N4O8P2S				pdbechem	THV;	;kegg	C15976;	;formula	497.42000	C16H27N4O8P2S
chebi:99996				N-[(1S,3S,4aR,9aS)-3-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		JRAPIMFHFBSUKE-HCJMUSFBSA-N	C29H26F2N2O7	InChI=1S/C29H26F2N2O7/c30-17-2-4-22(31)16(7-17)12-32-27(35)11-19-10-21-20-9-18(3-6-23(20)40-28(21)26(13-34)39-19)33-29(36)15-1-5-24-25(8-15)38-14-37-24/h1-9,19,21,26,28,34H,10-14H2,(H,32,35)(H,33,36)/t19-,21+,26-,28-/m0/s1	552.524	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=C(C=CC(=C6)F)F				lincs	LSM-11375;	;formula	C29H26F2N2O7
chebi:110043				1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-phenylurea		537.672	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO	SOAPYNAROURGPA-LOYIFYEOSA-N	C29H35N3O5S	InChI=1S/C29H35N3O5S/c1-20-10-12-23(13-11-20)24-14-15-28-26(16-24)37-27(21(2)17-32(22(3)19-33)38(28,35)36)18-31(4)29(34)30-25-8-6-5-7-9-25/h5-16,21-22,27,33H,17-19H2,1-4H3,(H,30,34)/t21-,22-,27+/m1/s1				lincs	LSM-21470;	;formula	C29H35N3O5S
chebi:47499		chebi:47498	chebi:5881		imipramine		BCGWQEUPMDMJNV-UHFFFAOYSA-N	InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3	280.40734	Antideprin	Imipramine	imipraminum	10,11-dihydro-N,N-dimethyl-5H-dibenz[b,f]azepine-5-propanamine	3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE	Irmin	N-(gamma-dimethylaminopropyl)iminodibenzyl	imipramine	imizine	Melipramine	Imipramin	3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine	5-[3-(dimethylamino)propyl]-10,11-dihydro-5H-dibenz[b,f]azepine	CN(C)CCCN1c2ccccc2CCc2ccccc12	C19H24N2				wikipedia	Imipramine;	;lincs	LSM-2852;	;kegg	D08070	C07049;	;formula	280.40734	C19H24N2;	;cas	50-49-7;	;patent	US2554736;	;pdbechem	IXX;	;reaxys	256892;	;beilstein	256892;	;hmdb	HMDB01848;	;gmelin	1572523;	;drugbank	DB00458;	;pmid	20825390
chebi:111492				N-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-1-methyl-4-imidazolesulfonamide		505.632	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO	C24H35N5O5S	InChI=1S/C24H35N5O5S/c1-16-10-29(17(2)14-30)24(31)20-9-19(26-35(32,33)23-13-28(4)15-25-23)7-8-21(20)34-22(16)12-27(3)11-18-5-6-18/h7-9,13,15-18,22,26,30H,5-6,10-12,14H2,1-4H3/t16-,17-,22-/m1/s1	KTPUHGRRTQXBGV-DRSNIGMVSA-N		chebi:35358		lincs	LSM-22948;	;formula	C24H35N5O5S
chebi:72219				phosphatidylserine O-44:0(1-)		C50H99NO9P	PS(O-44:0)	PS O-44:0	phosphatidylserine(O-44:0)	889.2961	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C50H99NO9P
chebi:99279				N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[[oxo-(propan-2-ylamino)methyl]amino]ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide		InChI=1S/C20H38N4O4/c1-15(2)22-20(27)21-10-8-16-6-7-17(18(14-25)28-16)23-19(26)9-13-24-11-4-3-5-12-24/h15-18,25H,3-14H2,1-2H3,(H,23,26)(H2,21,22,27)/t16-,17-,18+/m0/s1	398.541	JVYCUASVIANWPE-OKZBNKHCSA-N	C20H38N4O4	CC(C)NC(=O)NCC[C@@H]1CC[C@@H]([C@H](O1)CO)NC(=O)CCN2CCCCC2				lincs	LSM-10658;	;formula	C20H38N4O4
chebi:91926				5'-bromo-2'-spiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]one		332.152	C1=CC=C2C(=C1)NNC3(O2)C4=C(C=CC(=C4)Br)NC3=O	LPLIRDQZBOMOQI-UHFFFAOYSA-N	C14H10BrN3O2	InChI=1S/C14H10BrN3O2/c15-8-5-6-10-9(7-8)14(13(19)16-10)18-17-11-3-1-2-4-12(11)20-14/h1-7,17-18H,(H,16,19)				lincs	LSM-1866;	;formula	C14H10BrN3O2
chebi:122047				5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylic acid ethyl ester		C14H15F3N2O3	InChI=1S/C14H15F3N2O3/c1-3-22-12(20)19-13(21,14(15,16)17)8-11(18-19)10-6-4-9(2)5-7-10/h4-7,21H,3,8H2,1-2H3	CCOC(=O)N1C(CC(=N1)C2=CC=C(C=C2)C)(C(F)(F)F)O	WRFRKUUPZBLDQT-UHFFFAOYSA-N	316.276				lincs	LSM-33490;	;formula	C14H15F3N2O3
chebi:83798				N-hexanoylsphingosine 1-phosphate		UHXNGRCUFWVQPN-QFWQFVLDSA-N	(2S,3R,4E)-2-(hexanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate	477.61480	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCC	InChI=1S/C24H48NO6P/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(26)22(21-31-32(28,29)30)25-24(27)20-17-6-4-2/h18-19,22-23,26H,3-17,20-21H2,1-2H3,(H,25,27)(H2,28,29,30)/b19-18+/t22-,23+/m0/s1	CerP(d18:1/6:0)	C24H48NO6P		chebi:16197		formula	C24H48NO6P
chebi:121705				5-chloro-N-[4-(2-thiazolo[5,4-b]pyridinyl)phenyl]-2-thiophenesulfonamide		QVZKFARLCPMITB-UHFFFAOYSA-N	C16H10ClN3O2S3	C1=CC2=C(N=C1)SC(=N2)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=C(S4)Cl	InChI=1S/C16H10ClN3O2S3/c17-13-7-8-14(23-13)25(21,22)20-11-5-3-10(4-6-11)15-19-12-2-1-9-18-16(12)24-15/h1-9,20H	407.921		chebi:35358		lincs	LSM-33148;	;formula	C16H10ClN3O2S3
chebi:75722				2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol		2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol	TVYLLZQTGLZFBW-UHFFFAOYSA-N	InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3	C16H25NO2	263.37520	COc1cccc(c1)C1(O)CCCCC1CN(C)C		chebi:35618	chebi:26878		cas	2914-77-4;	;formula	C16H25NO2
chebi:110170				7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol		CC1C2=CC(=C(C=C2CCN1)O)OC	YTPRLBGPGZHUPD-UHFFFAOYSA-N	C11H15NO2	InChI=1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3	193.243				lincs	LSM-21605;	;formula	C11H15NO2
chebi:124129				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		OAUQJKHBLAZZLB-IOKPGSKQSA-N	InChI=1S/C30H33F3N4O4/c1-19-15-37(20(2)18-38)29(40)25-14-24(35-28(39)22-10-12-34-13-11-22)8-9-26(25)41-27(19)17-36(3)16-21-4-6-23(7-5-21)30(31,32)33/h4-14,19-20,27,38H,15-18H2,1-3H3,(H,35,39)/t19-,20+,27-/m1/s1	C30H33F3N4O4	570.604	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO				lincs	LSM-35571;	;formula	C30H33F3N4O4
chebi:104735				1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C29H42N4O5	HNFJEPMYRFFBAZ-RYBWSMFQSA-N	526.669	InChI=1S/C29H42N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,34H,8-10,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21+,22-,27+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-16098;	;formula	C29H42N4O5
chebi:39764				(4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid		(4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid	161.22200	C6H11NO2S	CC1(C)N[C@@H](CS1)C(O)=O	OCQICQZUUHJWGZ-BYPYZUCNSA-N	InChI=1S/C6H11NO2S/c1-6(2)7-4(3-10-6)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m0/s1		chebi:48875		pdbechem	2MT;	;reaxys	81230;	;formula	C6H11NO2S;	;pmid	19373926	16220972
chebi:2076				5-hydroxykynurenine		OTDQYOVYQQZAJL-UHFFFAOYSA-N	NC(CC(=O)c1cc(O)ccc1N)C(O)=O	224.21336	3-(2-amino-5-hydroxybenzoyl)alanine	InChI=1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)	5-Hydroxykynurenine	2-amino-4-(2-amino-5-hydroxyphenyl)-4-oxobutanoic acid	C10H12N2O4		chebi:86497		cas	720-00-3;	;reaxys	2985859;	;formula	C10H12N2O4
chebi:62673				alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp		QIGYQJIRYYXQCI-NJJYVYPVSA-N	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	1203.10450	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	C46H78N2O34	Blood group type 1 chain ALe(b)	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	alpha-L-fucosyl-(1->2)-[N-acetyl-alpha-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose	alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc	Fucalpha1->2(GalNAcalpha1->3)Galbeta1->3(Fucalpha1->4)GlcNAcbeta1->3D-Galbeta1->4Glc	(Gal)2 (GalNAc)1 (Glc)1 (GlcNAc)1 (LFuc)2	InChI=1S/C46H78N2O34/c1-10-21(56)27(62)31(66)43(70-10)78-35-18(9-53)76-42(80-37-24(59)15(6-50)74-45(33(37)68)77-34-17(8-52)72-40(69)30(65)29(34)64)20(48-13(4)55)36(35)79-46-39(82-44-32(67)28(63)22(57)11(2)71-44)38(25(60)16(7-51)75-46)81-41-19(47-12(3)54)26(61)23(58)14(5-49)73-41/h10-11,14-46,49-53,56-69H,5-9H2,1-4H3,(H,47,54)(H,48,55)/t10-,11-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25-,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39+,40?,41+,42-,43-,44-,45-,46-/m0/s1				kegg	G12190;	;pmid	2417620;	;formula	C46H78N2O34
chebi:101237				2-[(3R,6aR,8S,10aR)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		532.608	HNAQDDNENYJUKU-GFMPLVLUSA-N	InChI=1S/C26H32N2O8S/c1-17-2-6-21(7-3-17)37(31,32)28-13-19(29)14-33-15-25-22(28)8-5-20(36-25)11-26(30)27-12-18-4-9-23-24(10-18)35-16-34-23/h2-4,6-7,9-10,19-20,22,25,29H,5,8,11-16H2,1H3,(H,27,30)/t19-,20+,22-,25+/m1/s1	C26H32N2O8S	CC1=CC=C(C=C1)S(=O)(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@H](O3)CC(=O)NCC4=CC5=C(C=C4)OCO5)O		chebi:35358		lincs	LSM-12605;	;formula	C26H32N2O8S
chebi:116160				1-[[5-methyl-2-(2-methylphenyl)-4-oxazolyl]methyl]-N-(3-pyridinylmethyl)-4-piperidinecarboxamide		ZZFWKQIIXGUOMU-UHFFFAOYSA-N	InChI=1S/C24H28N4O2/c1-17-6-3-4-8-21(17)24-27-22(18(2)30-24)16-28-12-9-20(10-13-28)23(29)26-15-19-7-5-11-25-14-19/h3-8,11,14,20H,9-10,12-13,15-16H2,1-2H3,(H,26,29)	C24H28N4O2	CC1=CC=CC=C1C2=NC(=C(O2)C)CN3CCC(CC3)C(=O)NCC4=CN=CC=C4	404.506				lincs	LSM-27616;	;formula	C24H28N4O2
chebi:95772				(2S)-2-[(4R,5S)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-8-bromo-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		541.457	C23H29BrN2O6S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO	WSJCKGXDVCNJDF-ZMPRRUGASA-N	InChI=1S/C23H29BrN2O6S/c1-15-10-26(16(2)13-27)33(28,29)23-7-5-18(24)9-21(23)32-22(15)12-25(3)11-17-4-6-19-20(8-17)31-14-30-19/h4-9,15-16,22,27H,10-14H2,1-3H3/t15-,16+,22-/m1/s1				lincs	LSM-7151;	;formula	C23H29BrN2O6S
chebi:125260				LSM-36730		C38H42O11	CO[C@@H]1[C@H]2[C@H]([C@@H]([C@H](O1)CO)OC(=O)C3=C(C=CC=C3OC)OC)OC(=O)[C@H](CC=CC[C@@H](C(=O)O2)CC4=CC=CC=C4)CC5=CC=CC=C5	LCALJMSKMJRIPU-LLRHDDQOSA-N	674.735	InChI=1S/C38H42O11/c1-43-28-19-12-20-29(44-2)31(28)37(42)47-32-30(23-39)46-38(45-3)34-33(32)48-35(40)26(21-24-13-6-4-7-14-24)17-10-11-18-27(36(41)49-34)22-25-15-8-5-9-16-25/h4-16,19-20,26-27,30,32-34,38-39H,17-18,21-23H2,1-3H3/t26-,27-,30-,32-,33+,34-,38+/m1/s1				lincs	LSM-36730;	;formula	C38H42O11
chebi:28812		chebi:2358	chebi:22515		(aminomethyl)phosphonic acid		(aminomethyl)phosphonic acid	MGRVRXRGTBOSHW-UHFFFAOYSA-N	InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)	NCP(O)(O)=O	CH6NO3P	AMPA	1-Aminomethylphosphonic acid	111.03700				wikipedia	Aminomethylphosphonic_acid;	;beilstein	1701219;	;kegg	C11033;	;formula	CH6NO3P;	;gmelin	793599;	;um-bbd_compid	c0136;	;cas	1066-51-9;	;drugbank	DB02057;	;pmid	15291487	15950343;	;reaxys	1701219
chebi:98526				2-cyclopropyl-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]acetamide		VPHPWASIVZFRRJ-QXAKKESOSA-N	InChI=1S/C20H30N2O5S/c1-14-2-7-17(8-3-14)28(25,26)21-11-10-16-6-9-18(19(13-23)27-16)22-20(24)12-15-4-5-15/h2-3,7-8,15-16,18-19,21,23H,4-6,9-13H2,1H3,(H,22,24)/t16-,18+,19+/m0/s1	C20H30N2O5S	410.529	CC1=CC=C(C=C1)S(=O)(=O)NCC[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)CC3CC3				lincs	LSM-9905;	;formula	C20H30N2O5S
chebi:116645				2-(3-nitrophenyl)-3,1-benzoxazin-4-one		C14H8N2O4	InChI=1S/C14H8N2O4/c17-14-11-6-1-2-7-12(11)15-13(20-14)9-4-3-5-10(8-9)16(18)19/h1-8H	268.225	WKYQIWUAPDQQRV-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=O)OC(=N2)C3=CC(=CC=C3)[N+](=O)[O-]				lincs	LSM-28100;	;formula	C14H8N2O4
chebi:90982				8,20-DiHETE		8,20-dihydroxy-5Z,9E,11Z,14Z-icosatetraenoic acid	336.466	C20H32O4	InChI=1S/C20H32O4/c21-18-14-10-6-4-2-1-3-5-7-11-15-19(22)16-12-8-9-13-17-20(23)24/h1-2,5,7-8,11-12,15,19,21-22H,3-4,6,9-10,13-14,16-18H2,(H,23,24)/b2-1-,7-5-,12-8-,15-11+	(5Z,9E,11Z,14Z)-8,20-dihydroxyicosa-5,9,11,14-tetraenoic acid	(5Z,9E,11Z,14Z)-8,20-dihydroxyicosatetraenoic acid	AEHUQHOABRTKBQ-CXUYTRDMSA-N	8,20-dihydroxy-5Z,9E,11Z,14Z-eicosatetraenoic acid	C(\\CC(/C=C/C=C\\C/C=C\\CCCCCO)O)=C\\CCCC(O)=O		chebi:10615	chebi:72868		pmid	15364545;	;formula	C20H32O4
chebi:110358				2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		449.476	IEHAYHWJNYCLRG-DYZHCLJRSA-N	COC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@H]4CO)CC(=O)O	C21H23NO8S	InChI=1S/C21H23NO8S/c1-28-13-3-5-15(6-4-13)31(26,27)22-12-2-7-18-16(8-12)17-9-14(10-20(24)25)29-19(11-23)21(17)30-18/h2-8,14,17,19,21-23H,9-11H2,1H3,(H,24,25)/t14-,17-,19+,21+/m1/s1		chebi:35358		lincs	LSM-21807;	;formula	C21H23NO8S
chebi:60392				ditrans,polycis-undecaprenyl phosphate(2-)		ditrans,polycis-undecaprenyl phosphate dianion	InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-	(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphate	845.26650	C55H89O4P	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP([O-])([O-])=O	di-trans,octa-cis-undecaprenyl phosphate	UFPHFKCTOZIAFY-NTDVEAECSA-L				pmid	11535605;	;formula	C55H89O4P
chebi:78241				5-hydroxy-3-methyl-L-tyrosine zwitterion		211.21450	C10H13NO4	(2S)-2-azaniumyl-3-(3,4-dihydroxy-5-methylphenyl)propanoate	InChI=1S/C10H13NO4/c1-5-2-6(3-7(11)10(14)15)4-8(12)9(5)13/h2,4,7,12-13H,3,11H2,1H3,(H,14,15)/t7-/m0/s1	5-hydroxy-3-methyl-L-tyrosine	BIPUEBQLNUMSEB-ZETCQYMHSA-N	(2S)-2-ammonio-3-(3,4-dihydroxy-5-methylphenyl)propanoate	Cc1cc(C[C@H]([NH3+])C([O-])=O)cc(O)c1O				pmid	22187429;	;formula	C10H13NO4;	;metacyc	CPD-16512
chebi:72460				inositol C20 phosphodihydroceramide(1-)		N-acyl-eicosasphinganine-1-phosphoinositol(1-)	CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O	C27H52NO11PR		chebi:64916		formula	C27H52NO11PR
chebi:9180				Sodium salicylate		[Na+].Oc1ccccc1C([O-])=O	Sodium salicylate	C7H5O3.Na	InChI=1S/C7H6O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1	160.103	ABBQHOQBGMUPJH-UHFFFAOYSA-M				cas	54-21-7;	;kegg	C07587	D00566;	;formula	C7H5O3.Na
chebi:107607				2-[[[3-[2-(4-methylphenyl)sulfonylethylthio]phenyl]-oxomethyl]amino]benzoic acid		C23H21NO5S2	455.550	MYDKXHMRNKHYRA-UHFFFAOYSA-N	InChI=1S/C23H21NO5S2/c1-16-9-11-19(12-10-16)31(28,29)14-13-30-18-6-4-5-17(15-18)22(25)24-21-8-3-2-7-20(21)23(26)27/h2-12,15H,13-14H2,1H3,(H,24,25)(H,26,27)	CC1=CC=C(C=C1)S(=O)(=O)CCSC2=CC=CC(=C2)C(=O)NC3=CC=CC=C3C(=O)O		chebi:22702		lincs	LSM-18963;	;formula	C23H21NO5S2
chebi:92452				1-(5-bromo-2-pyrimidinyl)-4-piperidinecarboxamide		285.140	InChI=1S/C10H13BrN4O/c11-8-5-13-10(14-6-8)15-3-1-7(2-4-15)9(12)16/h5-7H,1-4H2,(H2,12,16)	C1CN(CCC1C(=O)N)C2=NC=C(C=N2)Br	C10H13BrN4O	IQEKFMHTHZFUKM-UHFFFAOYSA-N		chebi:48592		lincs	LSM-2562;	;formula	C10H13BrN4O
chebi:15575		chebi:10851	chebi:175	chebi:18530	chebi:57420		nuatigenin 3-beta-D-glucopyranoside		(20S,22S,25S)-22,25-epoxy-26-hydroxyfurost-5-en-3beta-yl beta-D-glucopyranoside	nuatigenin 3-beta-D-glucopyranoside	592.76058	C33H52O9	InChI=1S/C33H52O9/c1-17-25-23(41-33(17)12-11-30(2,16-35)42-33)14-22-20-6-5-18-13-19(7-9-31(18,3)21(20)8-10-32(22,25)4)39-29-28(38)27(37)26(36)24(15-34)40-29/h5,17,19-29,34-38H,6-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-/m0/s1	(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside	(22S,25S)-26-hydroxy-22,25-epoxyfurost-5-en-3beta-yl beta-D-glucopyranoside	[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	QJEQHVALLZCTGC-HPNIRRCESA-N		chebi:22798		kegg	C04859;	;formula	C33H52O9
chebi:93345				1-[2-(2,5-dimethylphenoxy)ethyl]-3-indolecarboxylic acid		309.360	LILIWWFBJKBUCO-UHFFFAOYSA-N	InChI=1S/C19H19NO3/c1-13-7-8-14(2)18(11-13)23-10-9-20-12-16(19(21)22)15-5-3-4-6-17(15)20/h3-8,11-12H,9-10H2,1-2H3,(H,21,22)	CC1=CC(=C(C=C1)C)OCCN2C=C(C3=CC=CC=C32)C(=O)O	C19H19NO3		chebi:46867		lincs	LSM-3713;	;formula	C19H19NO3
chebi:123646				1-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C	590.754	C34H46N4O5	HBVPERRGRWZCML-YGEVIRGBSA-N	InChI=1S/C34H46N4O5/c1-23-20-38(24(2)22-39)33(40)29-19-27(35-34(41)36-30-15-10-13-26-12-6-7-14-28(26)30)16-17-31(29)43-25(3)11-8-9-18-42-32(23)21-37(4)5/h6-7,10,12-17,19,23-25,32,39H,8-9,11,18,20-22H2,1-5H3,(H2,35,36,41)/t23-,24+,25+,32+/m0/s1		chebi:24995		lincs	LSM-35088;	;formula	C34H46N4O5
chebi:123213				3,6-dimethoxy-9H-carbazole		YQKMWXHJSIEAEX-UHFFFAOYSA-N	InChI=1S/C14H13NO2/c1-16-9-3-5-13-11(7-9)12-8-10(17-2)4-6-14(12)15-13/h3-8,15H,1-2H3	227.259	C14H13NO2	COC1=CC2=C(C=C1)NC3=C2C=C(C=C3)OC				lincs	LSM-34655;	;formula	C14H13NO2
chebi:32194				Terodiline hydrochloride		C20H27N.HCl	Terodiline hydrochloride				cas	7082-21-5;	;kegg	D01873;	;formula	C20H27N.HCl
chebi:85260		chebi:45589	chebi:9236		spiramycin I		Spiramycin 1	C43H74N2O14	Demycarosylturimycin H	CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\\C=C\\C=C\\[C@H](O[C@H]2CC[C@@H]([C@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C	843.05270	foromacidin A	Spiramycin	[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde	InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26+,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1	Spiramycin A	ACTOXUHEUCPTEW-KWBWCIJSSA-N	Foromacidine A		chebi:25106	chebi:25698	chebi:17478		cas	24916-50-5;	;formula	C43H74N2O14;	;lipid_maps_instance	LMPK04000005;	;metacyc	CPD-13983;	;reaxys	21729639;	;pmid	24345568	22271863	17849607	15925222	22649946	11913495	19692628
chebi:122330				2-[(2R,3R,6R)-3-[[(2,5-difluoroanilino)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide		FRHMAPNXHVZDAK-WDYCEAGBSA-N	417.407	InChI=1S/C21H21F2N3O4/c22-13-6-8-16(23)18(10-13)26-21(29)25-17-9-7-15(30-19(17)12-27)11-20(28)24-14-4-2-1-3-5-14/h1-10,15,17,19,27H,11-12H2,(H,24,28)(H2,25,26,29)/t15-,17+,19-/m0/s1	C21H21F2N3O4	C1=CC=C(C=C1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)NC3=C(C=CC(=C3)F)F				lincs	LSM-33773;	;formula	C21H21F2N3O4
chebi:31569				Ethyl L-cysteine hydrochloride		Cysteine ethyl ester hydrochloride	Daiace (TN)	C5H12NO2S.Cl	Ethyl L-cysteine hydrochloride				cas	868-59-7;	;kegg	D01559;	;formula	C5H12NO2S.Cl
chebi:89745				9,12-Hexadecadienoylcarnitine		395.577	[C@H](CCC([O-])=O)([N+](C)(C)C)OC(CCCCCCC/C=C\\C/C=C\\CCC)=O	(4S)-4-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-4-(trimethylazaniumyl)butanoate	AHZCIODFJPNPKS-XBDLETADSA-N	9Z,12Z-Hexadecadienoylcarnitine	9,12-Hexadecadienylcarnitine	Acyl carnitine C16:2	C23H41NO4	9(Z),12(Z)-Hexadecadienoylcarnitine	(Z,Z)9,12-hexadecadienoylcarnitine	InChI=1S/C23H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(24(2,3)4)19-20-22(25)26/h7-8,10-11,21H,5-6,9,12-20H2,1-4H3/b8-7-,11-10-/t21-/m0/s1	Hexadecadienyl-L-carnitine		chebi:35748		hmdb	HMDB13334;	;pmid	24023812	21359215	12385891;	;formula	C23H41NO4
chebi:124690				N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C24H38N4O7S/c1-17-14-28(18(2)16-29)24(31)20-13-19(25-23(30)7-8-27-9-11-34-12-10-27)5-6-21(20)35-22(17)15-26(3)36(4,32)33/h5-6,13,17-18,22,29H,7-12,14-16H2,1-4H3,(H,25,30)/t17-,18-,22-/m1/s1	C24H38N4O7S	YCHVEUQITJYTKK-JBYIUTFZSA-N	526.648	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)S(=O)(=O)C)[C@H](C)CO				lincs	LSM-36132;	;formula	C24H38N4O7S
chebi:47039				4-amino-4-deoxy-alpha-L-arabinopyranosyl undecaprenyl phosphate		InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60-/m0/s1	BAFPKKRTAQMYMS-KIBZDBDJSA-N	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)O[C@@H]1OC[C@H](N)[C@H](O)[C@H]1O	C60H100NO7P	Undecaprenyl phosphate alpha-L-Ara4N	4-amino-4-deoxy-1-O-(hydroxy{[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)-alpha-L-arabinopyranose	978.41230		chebi:26185		kegg	C16157;	;formula	C60H100NO7P
chebi:36031				docosenoic acid		docosenoic acid	C22H42O2	docosenoic acids	C22:1	22:1		chebi:25413	chebi:59202	chebi:53339	chebi:15904		pmid	7305284	410406	415615;	;formula	C22H42O2
chebi:85245				(12Z,15Z,18Z,21Z,24Z)-2-hydroxytriacontapentaenoic acid		InChI=1S/C30H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(31)30(32)33/h6-7,9-10,12-13,15-16,18-19,29,31H,2-5,8,11,14,17,20-28H2,1H3,(H,32,33)/b7-6-,10-9-,13-12-,16-15-,19-18-	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC(O)C(O)=O	GZYKLSAPTLKGNM-WMPRHZDHSA-N	458.71620	C30H50O3	(12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoic acid		chebi:26208	chebi:27283	chebi:10283		formula	C30H50O3
chebi:24558				1-nitro-3,5-dinitroso-1,3,5-triazinane		[O-][N+](=O)N1CN(CN(C1)N=O)N=O	C3H6N6O4	1-nitro-3,5-dinitroso-1,3,5-triazinane	HXLUHUHPTTZBCS-UHFFFAOYSA-N	190.11778	InChI=1S/C3H6N6O4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3H2	hexahydro-1,3-dinitroso-5-nitro-1,3,5-triazine		chebi:35803		um-bbd_compid	c0641;	;formula	C3H6N6O4
chebi:94224				2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)thio]acetic acid propan-2-yl ester		CCC1=C(N=C2C=C3C(=CC2=C1)OCO3)SCC(=O)OC(C)C	InChI=1S/C17H19NO4S/c1-4-11-5-12-6-14-15(21-9-20-14)7-13(12)18-17(11)23-8-16(19)22-10(2)3/h5-7,10H,4,8-9H2,1-3H3	C17H19NO4S	333.404	GOYFBQRTUYKEQN-UHFFFAOYSA-N				lincs	LSM-4847;	;formula	C17H19NO4S
chebi:101412				LSM-12775		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)C5=CC=CC=C5N2C)[C@H](C)CO	C34H39N3O5	LTECXWQWCPQLLD-BURCIIJTSA-N	569.692	InChI=1S/C34H39N3O5/c1-22-17-37(23(2)20-38)33(39)32-31(28-14-7-8-15-29(28)36(32)4)27-13-6-5-11-26(27)21-42-30(22)19-35(3)18-24-10-9-12-25(16-24)34(40)41/h5-16,22-23,30,38H,17-21H2,1-4H3,(H,40,41)/t22-,23+,30-/m0/s1		chebi:46867		lincs	LSM-12775;	;formula	C34H39N3O5
chebi:94858				1-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		C34H38N4O6S	VPRUVRPQZVHKTA-GQIGMWPISA-N	630.756	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)C)[C@H](C)CO	InChI=1S/C34H38N4O6S/c1-22-15-17-26(18-16-22)45(42,43)37(4)20-31-23(2)19-38(24(3)21-39)33(40)28-12-8-14-30(32(28)44-31)36-34(41)35-29-13-7-10-25-9-5-6-11-27(25)29/h5-18,23-24,31,39H,19-21H2,1-4H3,(H2,35,36,41)/t23-,24-,31+/m1/s1		chebi:35358		lincs	LSM-6077;	;formula	C34H38N4O6S
chebi:70853				beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->4)]-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc		CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl-(1->3)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	InChI=1S/C72H121N3O56/c1-15(86)73-29-37(94)53(22(8-80)112-62(29)110)123-63-30(74-16(2)87)38(95)55(24(10-82)117-63)125-70-52(109)59(36(93)28(122-70)14-111-71-60(43(100)35(92)21(7-79)116-71)130-64-31(75-17(3)88)39(96)54(23(9-81)118-64)124-65-46(103)40(97)32(89)18(4-76)113-65)129-72-61(131-69-50(107)45(102)57(26(12-84)120-69)127-67-48(105)42(99)34(91)20(6-78)115-67)51(108)58(27(13-85)121-72)128-68-49(106)44(101)56(25(11-83)119-68)126-66-47(104)41(98)33(90)19(5-77)114-66/h18-72,76-85,89-110H,4-14H2,1-3H3,(H,73,86)(H,74,87)(H,75,88)/t18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,51+,52+,53-,54-,55-,56-,57-,58-,59+,60+,61+,62?,63+,64+,65+,66+,67+,68+,69+,70+,71+,72-/m1/s1	Galbeta1-4GlcNAcbeta1-2(Galbeta1-4GlcNAcbeta1-4)Manalpha1-3[Galbeta1-4GlcNAcbeta1-2Manalpha1-6]Manbeta1-4GlcNAcbeta1-4GlcNAc	XKDJZVVEOGMSGH-YLKYLOTRSA-N	beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)]-alpha-D-mannopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->4)]-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc	C72H121N3O56	1924.71760				pmid	19443021;	;formula	C72H121N3O56
chebi:115088				LSM-26549		470.921	C25H24ClFN2O4	InChI=1S/C25H24ClFN2O4/c1-15(2)23(31)29-11-9-24(10-12-29)25(22(30)19-13-18(27)7-8-21(19)32-24)14-20(28-33-25)16-3-5-17(26)6-4-16/h3-8,13,15H,9-12,14H2,1-2H3	CC(C)C(=O)N1CCC2(CC1)C3(CC(=NO3)C4=CC=C(C=C4)Cl)C(=O)C5=C(O2)C=CC(=C5)F	DRFRKBFXLIYSKF-UHFFFAOYSA-N				lincs	LSM-26549;	;formula	C25H24ClFN2O4
chebi:82250				Terbucarb		CNC(=O)Oc1c(cc(C)cc1C(C)(C)C)C(C)(C)C	InChI=1S/C17H27NO2/c1-11-9-12(16(2,3)4)14(20-15(19)18-8)13(10-11)17(5,6)7/h9-10H,1-8H3,(H,18,19)	PNRAZZZISDRWMV-UHFFFAOYSA-N	C17H27NO2	277.40180				cas	1918-11-2;	;kegg	C19129;	;formula	C17H27NO2
chebi:102290				2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		441.478	C23H27N3O6	InChI=1S/C23H27N3O6/c1-30-13-22(29)26-15-4-5-19-17(7-15)18-8-16(31-20(12-27)23(18)32-19)9-21(28)25-11-14-3-2-6-24-10-14/h2-7,10,16,18,20,23,27H,8-9,11-13H2,1H3,(H,25,28)(H,26,29)/t16-,18-,20+,23+/m0/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CN=CC=C4	HQZJCXNXJWTAKA-VSCJKUSUSA-N				lincs	LSM-13643;	;formula	C23H27N3O6
chebi:63421				beta-L-altrose		beta-L-altropyranose	WQZGKKKJIJFFOK-XKTQNOIPSA-N	C6H12O6	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6-/m0/s1	180.15590	OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O		chebi:37708		reaxys	1723630;	;formula	C6H12O6
chebi:2196				6-Hydroxyl-1,6-dihydropurine ribonucleoside		InChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,9-10,15-18H,1H2,(H,11,12)/t4-,6-,7-,9?,10-/m1/s1	WGRXVKRHIMUTPD-AFPKLJJXSA-N	6-Hydroxyl-1,6-dihydropurine ribonucleoside	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2C(O)NC=Nc12	270.242	C10H14N4O5		chebi:26394		pdbechem	PRH;	;kegg	C04583;	;formula	C10H14N4O5
chebi:83926				[4)-alpha-D-GlcpNAc-1-P-(O->]n		[4)-alpha-D-GlcNAc-1-P-(O->]n	0.0	(C8H14NO8P)n				pmid	25383107;	;formula	(C8H14NO8P)n
chebi:29217				selenonic acid		selenonic acid	[SeHO2(OH)]	[H]O[Se]([H])(=O)=O	InChI=1S/H2O3Se/c1-4(2)3/h4H,(H,1,2,3)	hydridohydroxidodioxidoselenium	128.97408	WBRSXICUEVGXAB-UHFFFAOYSA-N	H2O3Se				formula	H2O3Se
chebi:24109				fructosyllysine		C12H24N2O7	308.32820	BFSYFTQDGRDJNV-AYHFEMFVSA-N	N(6)-(1-deoxy-D-fructos-1-yl)-L-lysine	1-{[(5S)-5-amino-5-carboxypentyl]amino}-1-deoxy-D-fructose	N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O	epsilon-fructosyl-L-lysine	Fructose lysine	epsilon-Fructoselysine	Fructosyl-lysine	InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/t7-,9+,10+,11+/m0/s1		chebi:35258		beilstein	2420179;	;cas	21291-40-7;	;kegg	C16488;	;pmid	1556177;	;formula	C12H24N2O7
chebi:127771				(2S)-2-[(4S,5R)-8-(1-cyclohexenyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C26H36N4O4S/c1-19-14-30(20(2)17-31)35(32,33)26-10-9-23(22-7-5-4-6-8-22)11-24(26)34-25(19)16-29(3)15-21-12-27-18-28-13-21/h7,9-13,18-20,25,31H,4-6,8,14-17H2,1-3H3/t19-,20-,25-/m0/s1	500.656	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CN=CN=C4)[C@@H](C)CO	C26H36N4O4S	CGOCMQHCURDBDJ-RLSLOFABSA-N		chebi:35618		lincs	LSM-39328;	;formula	C26H36N4O4S
chebi:69671				(7S,8S)-4,7,9,9'-Tetrahydroxy-3,3'-dimethoxy-8-O-4'-neolignan		C20H26O7	InChI=1S/C20H26O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h5-8,10-11,19-24H,3-4,9,12H2,1-2H3/t19-,20-/m0/s1	COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1ccc(CCCO)cc1OC	DBIKJXXBCAHHMC-PMACEKPBSA-N	378.41620	(1S,2S)-1-(4-Hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol				chemspider	8866394;	;pmid	21936523;	;formula	C20H26O7
chebi:131084				(1S)-1'-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		CCCNC(=O)N1CC2(CN(C2)CC3CCCCC3)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C	RGJGMODALZOVRK-HSZRJFAPSA-N	InChI=1S/C27H40N4O3/c1-4-12-28-26(33)31-18-27(16-30(17-27)14-19-8-6-5-7-9-19)24-21-11-10-20(34-3)13-22(21)29(2)25(24)23(31)15-32/h10-11,13,19,23,32H,4-9,12,14-18H2,1-3H3,(H,28,33)/t23-/m1/s1	C27H40N4O3	468.633				lincs	LSM-42632;	;formula	C27H40N4O3
chebi:103818				(2S)-2-[(4R,5S)-8-(2-fluorophenyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C21H27FN2O4S/c1-14-12-24(15(2)13-25)29(26,27)21-9-8-16(17-6-4-5-7-18(17)22)10-19(21)28-20(14)11-23-3/h4-10,14-15,20,23,25H,11-13H2,1-3H3/t14-,15+,20-/m1/s1	DTSMYPYKMZUDTF-QEEYODRMSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3F)O[C@@H]1CNC)[C@@H](C)CO	C21H27FN2O4S	422.515				lincs	LSM-15162;	;formula	C21H27FN2O4S
chebi:59414		chebi:378548		muramyl dipeptide		InChI=1S/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/t7-,8+,10+,11+,13+,14+,15+,19+/m0/s1	492.47760	C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(N)=O	BSOQXXWZTUDTEL-ZUYCGGNHSA-N	N2-(N-(N-Acetylmuramoyl)-L-alanyl)-D-alpha-glutamine	MurNAc-L-Ala-gamma-D-Glu	C19H32N4O11	N-acetylmuramyl-L-alanyl-D-isoglutamine	Acetylmuramyl-alanyl-isoglutamine	MDP	Acetylmuramyl-L-alanyl-D-isoglutamine		chebi:24396		cas	53678-77-6;	;patent	US4235771	DE2450355;	;beilstein	5323915;	;formula	C19H32N4O11
chebi:18167		chebi:43893	chebi:12340	chebi:22463	chebi:10300		alpha-maltose		Glca1-4Glca	C12H22O11	GUBGYTABKSRVRQ-ASMJPISFSA-N	alpha-Maltose	alpha-D-Glcp-(1->4)-alpha-D-Glcp	MALTOSE	4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose	alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose	342.29648	OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	alpha-Malt sugar	alpha-maltose	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1	Glcalpha1-4Glca	Glcalpha1-4Glcalpha		chebi:17306		wikipedia	Maltose;	;cas	4482-75-1;	;pdbechem	MAL;	;kegg	C00897;	;hmdb	HMDB00163;	;gmelin	1485260;	;formula	C12H22O11;	;beilstein	1292753;	;metacyc	ALPHA-MALTOSE;	;reaxys	1292753;	;pmid	19443021	17669381	25568069
chebi:103306				LSM-14650		InChI=1S/C23H26ClN3O5S/c1-3-6-14-9-10-19-20-16(12-26(19)23(14)30)17(13-28)21(27(20)33(2,31)32)22(29)25-11-15-7-4-5-8-18(15)24/h3-10,16-17,20-21,28H,11-13H2,1-2H3,(H,25,29)/t16-,17-,20+,21-/m0/s1	C23H26ClN3O5S	491.990	CC=CC1=CC=C2[C@H]3[C@@H](CN2C1=O)[C@@H]([C@H](N3S(=O)(=O)C)C(=O)NCC4=CC=CC=C4Cl)CO	GLXDGGACPBJUPS-PZBISTMVSA-N		chebi:22475		lincs	LSM-14650;	;formula	C23H26ClN3O5S
chebi:68736				chaetoglobosin Q		C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\\C=C\\C[C@H](C)\\C=C(C)\\[C@@H](O)C(=O)\\C=C\\C2=O)[C@H](O)[C@]1(C)O	GXXPQGPTEVHUTJ-VOXRAUTJSA-N	(3S,3aR,4S,5R,6S,6aR,7E,10S,11E,13R,15E,17aR)-5,6,13-trihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-2,3,3a,4,5,6,6a,9,10,13-decahydro-1H-cyclotrideca[d]isoindole-1,14,17-trione	InChI=1S/C32H38N2O6/c1-17-8-7-10-22-29(38)31(4,40)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(39)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37-38,40H,8,15H2,1-4H3,(H,34,39)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1	C32H38N2O6	546.65390				chemspider	9436334;	;pmid	15497948;	;formula	C32H38N2O6;	;reaxys	10509031
chebi:105049				2-amino-4-(2-fluorophenyl)-6-(3-pyridinyl)-3-pyridinecarbonitrile		290.295	C17H11FN4	C1=CC=C(C(=C1)C2=CC(=NC(=C2C#N)N)C3=CN=CC=C3)F	KYVKPYXKIVOQKO-UHFFFAOYSA-N	InChI=1S/C17H11FN4/c18-15-6-2-1-5-12(15)13-8-16(11-4-3-7-21-10-11)22-17(20)14(13)9-19/h1-8,10H,(H2,20,22)				lincs	LSM-16412;	;formula	C17H11FN4
chebi:72558				Ins-1-P-Cer(d20:0/24:0)(1-)		921.29550	(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	inositol-P-ceramide-A (20:0/24:0)	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC	WUNMAQLRUBXKIL-PCIXLOPBSA-M	C50H99NO11P	InChI=1S/C50H100NO11P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-44(53)51-42(41-61-63(59,60)62-50-48(57)46(55)45(54)47(56)49(50)58)43(52)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h42-43,45-50,52,54-58H,3-41H2,1-2H3,(H,51,53)(H,59,60)/p-1/t42-,43+,45-,46-,47+,48+,49+,50-/m0/s1	IPC-A 20:0/24:0		chebi:72460	chebi:75481		formula	C50H99NO11P
chebi:119169				LSM-30618		KJOWQTUXPGZSAG-OHUGHZGNSA-N	C29H37N3O5	CCOC(=O)N(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C3=CC=CC=C3CO1)C4=CC=CC=C4N2C)[C@@H](C)CO)C	507.622	InChI=1S/C29H37N3O5/c1-6-36-29(35)30(4)16-25-19(2)15-32(20(3)17-33)28(34)27-26(22-12-8-7-11-21(22)18-37-25)23-13-9-10-14-24(23)31(27)5/h7-14,19-20,25,33H,6,15-18H2,1-5H3/t19-,20+,25-/m1/s1		chebi:46867		lincs	LSM-30618;	;formula	C29H37N3O5
chebi:32541				forosamine		SZGAAHDUAFVZSS-SFYZADRCSA-N	4-Dimethylamino-2,3,4,6-tetradeoxy-D-erythro-hexose	(4S,5R)-4-(dimethylamino)-5-hydroxyhexanal	Forosamine	InChI=1S/C8H17NO2/c1-7(11)8(9(2)3)5-4-6-10/h6-8,11H,4-5H2,1-3H3/t7-,8+/m1/s1	159.22612	[H]C([H])(C=O)C([H])([H])[C@]([H])(N(C)C)[C@@]([H])(C)O	C8H17NO2	2,3,4,6-tetradeoxy-4-dimethylamino-D-erythro-hexose				cas	18423-27-3;	;beilstein	1702699;	;formula	C8H17NO2
chebi:90147				6-bromo-2-naphthyl beta-D-mannoside		385.207	[C@@H]1([C@H]([C@@H](O)[C@@H]([C@H](O1)CO)O)O)OC=2C=CC=3C=C(C=CC3C2)Br	NLRXQZJJCPRATR-RBGFHDKUSA-N	6-bromonaphthalen-2-yl beta-D-mannopyranoside	InChI=1S/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2/t12-,13-,14+,15+,16-/m1/s1	C16H17BrO6	6-bromo-2-naphthyl beta-D-mannopyranoside		chebi:27507		formula	C16H17BrO6
chebi:112287				6-amino-4-(2-furanyl)-3-propan-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile		270.287	C14H14N4O2	InChI=1S/C14H14N4O2/c1-7(2)12-11-10(9-4-3-5-19-9)8(6-15)13(16)20-14(11)18-17-12/h3-5,7,10H,16H2,1-2H3,(H,17,18)	CC(C)C1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=CO3	ISFYSJSSJKNRSS-UHFFFAOYSA-N				lincs	LSM-23699;	;formula	C14H14N4O2
chebi:118935				2-[(2S,3S,6S)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide		448.510	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	C22H25FN2O5S	KEJHSICNFQEVJK-DPDLHNOKSA-N	InChI=1S/C22H25FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-12,15,18,20-21,25-26H,13-14H2,1H3,(H,24,27)/t15-,18-,20+,21-/m1/s1		chebi:35358		lincs	LSM-30384;	;formula	C22H25FN2O5S
chebi:49231				sibirene		7-isopropyl-4a-methyl-1-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene	sibirene	(5xi,10xi)-eudesma-4(14),6-diene	InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3	ALUIZDJKPCNAGJ-UHFFFAOYSA-N	4a-methyl-7-(propan-2-yl)-1-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene	CC(C)C1=CC2C(=C)CCCC2(C)CC1	C15H24	204.35106				formula	C15H24
chebi:116050				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CC=NC=C3)C)OC)C	InChI=1S/C26H34N4O5/c1-6-24(31)28-20-7-8-21-22(13-20)35-16-18(3)30(25(32)19-9-11-27-12-10-19)14-17(2)23(34-5)15-29(4)26(21)33/h7-13,17-18,23H,6,14-16H2,1-5H3,(H,28,31)/t17-,18-,23+/m1/s1	482.573	C26H34N4O5	MWXNSOOKWBVWAA-PNCHPQGNSA-N		chebi:24995		lincs	LSM-27506;	;formula	C26H34N4O5
chebi:29246				perbromate		perbromate	InChI=1S/BrHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1	143.90160	[BrO4](-)	BrO4	[O-][Br](=O)(=O)=O	LLYCMZGLHLKPPU-UHFFFAOYSA-M	tetraoxidobromate(1-)				gmelin	2253;	;formula	BrO4
chebi:29609				Kaur-16-en-18-al		(-)-Kaur-16-en-18-al	C20H30O	286.45160	JCAVDWHQNFTFBW-XRNRSJMDSA-N	Kaurenal	[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C=O)C(=C)C4	Kaur-16-en-18-al	InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1	ent-Kaurenal	4alpha-Kaur-16-en-18-al	ent-Kaur-16-en-19-al				cas	14046-84-5;	;kegg	C11873;	;formula	C20H30O
chebi:17808		chebi:13371	chebi:43252	chebi:19270	chebi:5848		IDP		428.18604	inosine 5'-(trihydrogen diphosphate)	InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1	C10H14N4O11P2	Inosine diphosphate	2'-inosine-5'-diphosphate	O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O	IDP	Inosine 5'-diphosphate	JPXZQMKKFWMMGK-KQYNXXCUSA-N	INOSINE-5'-DIPHOSPHATE	Inosine 5'-pyrophosphate		chebi:37038		cas	86-04-4;	;pdbechem	IDP;	;kegg	C00104;	;hmdb	HMDB03335;	;ymdb	YMDB00910;	;formula	C10H14N4O11P2;	;metacyc	IDP;	;reaxys	634026;	;ecmdb	ECMDB03335;	;pmid	16668340	22673202	19561621	14389294
chebi:102500				2-fluoro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		PDYFFKDIVHOONQ-CZBREUMFSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4CCOCC4	C30H40FN3O5	541.655	InChI=1S/C30H40FN3O5/c1-20-16-34(17-22-11-13-38-14-12-22)21(2)19-39-27-10-9-23(32-29(35)24-7-5-6-8-26(24)31)15-25(27)30(36)33(3)18-28(20)37-4/h5-10,15,20-22,28H,11-14,16-19H2,1-4H3,(H,32,35)/t20-,21-,28-/m0/s1		chebi:24995		lincs	LSM-13849;	;formula	C30H40FN3O5
chebi:63584				cabazitaxel		cabazitaxel	cabazitaxelum	(2alpha,5beta,7beta,10beta,13alpha)-4-acetoxy-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1-hydroxy-7,10-dimethoxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate	835.93240	InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1	BMQGVNUXMIRLCK-OAGWZNDDSA-N	[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](OC)C(=O)[C@]1(C)[C@H](C[C@H]1OC[C@@]21OC(C)=O)OC)C3(C)C	C45H57NO14				wikipedia	Cabazitaxel;	;kegg	D09755;	;formula	C45H57NO14;	;cas	183133-96-2;	;drugbank	DB06772;	;pmid	21406025	21339064	22079047	21174534	22229405	21734586	22048000	21748753	21461278	21448449	22111007	21770474	21695098	21455038	21463139;	;reaxys	14351224
chebi:133736				10-heptadecenoate		17:1n7	InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)/p-1	heptadec-10-enoate	267.427	C([O-])(=O)CCCCCCCCC(=C(CCCCCC)[H])[H]	GDTXICBNEOEPAZ-UHFFFAOYSA-M	C17H31O2		chebi:57560	chebi:82680		formula	C17H31O2
chebi:102170				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-pyridinecarboxamide		C1CN(CCN1C2=CC=CC=C2)C(=O)C[C@@H]3C=C[C@@H]([C@H](O3)CO)NC(=O)C4=CC=NC=C4	InChI=1S/C24H28N4O4/c29-17-22-21(26-24(31)18-8-10-25-11-9-18)7-6-20(32-22)16-23(30)28-14-12-27(13-15-28)19-4-2-1-3-5-19/h1-11,20-22,29H,12-17H2,(H,26,31)/t20-,21-,22+/m0/s1	BQXPJFPCKYJDQK-FDFHNCONSA-N	436.504	C24H28N4O4				lincs	LSM-13528;	;formula	C24H28N4O4
chebi:121802				3-[(2,6-dimethyl-4-morpholinyl)sulfonyl]-N-(5-methyl-2-thiazolyl)benzamide		395.499	InChI=1S/C17H21N3O4S2/c1-11-9-20(10-12(2)24-11)26(22,23)15-6-4-5-14(7-15)16(21)19-17-18-8-13(3)25-17/h4-8,11-12H,9-10H2,1-3H3,(H,18,19,21)	C17H21N3O4S2	QYEKUAKGOAYUDR-UHFFFAOYSA-N	CC1CN(CC(O1)C)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=NC=C(S3)C		chebi:35358		lincs	LSM-33245;	;formula	C17H21N3O4S2
chebi:104014				6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-quinolinamine		InChI=1S/C18H15ClN2O2/c1-11-8-16(14-9-12(19)2-4-15(14)20-11)21-13-3-5-17-18(10-13)23-7-6-22-17/h2-5,8-10H,6-7H2,1H3,(H,20,21)	CC1=NC2=C(C=C(C=C2)Cl)C(=C1)NC3=CC4=C(C=C3)OCCO4	C18H15ClN2O2	GMBAOUBLIFVPAH-UHFFFAOYSA-N	326.778				lincs	LSM-15367;	;formula	C18H15ClN2O2
chebi:107213				N-(4-acetylphenyl)-2-[[3-(2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio]acetamide		CC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN3C(=NN=C3C4=CC=CC=N4)C=C2	404.447	NQYWPEYUYIJTTM-UHFFFAOYSA-N	C20H16N6O2S	InChI=1S/C20H16N6O2S/c1-13(27)14-5-7-15(8-6-14)22-18(28)12-29-19-10-9-17-23-24-20(26(17)25-19)16-4-2-3-11-21-16/h2-11H,12H2,1H3,(H,22,28)		chebi:76224		lincs	LSM-18567;	;formula	C20H16N6O2S
chebi:85545				bismuth(3+)		Bi(III) cation	bismuth(III) cation	[Bi+3]	bismuth(3+)	JDIBGQFKXXXXPN-UHFFFAOYSA-N	Bi(3+)	InChI=1S/Bi/q+3	208.97880	bisumth(3+) ion	Bi				formula	Bi
chebi:108734				1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		470.519	LUEPMRNQGZCFGP-LRAJWGHMSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H]1CNC)[C@@H](C)CO	C24H30N4O6	InChI=1S/C24H30N4O6/c1-14-11-28(15(2)12-29)23(30)17-5-4-6-18(22(17)34-21(14)10-25-3)27-24(31)26-16-7-8-19-20(9-16)33-13-32-19/h4-9,14-15,21,25,29H,10-13H2,1-3H3,(H2,26,27,31)/t14-,15+,21-/m1/s1				lincs	LSM-20133;	;formula	C24H30N4O6
chebi:120373				2-[(2S,3R,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		448.510	InChI=1S/C22H25FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-12,15,18,20-21,25-26H,13-14H2,1H3,(H,24,27)/t15-,18-,20+,21+/m0/s1	C22H25FN2O5S	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	KEJHSICNFQEVJK-GDVKCFTOSA-N		chebi:35358		lincs	LSM-31816;	;formula	C22H25FN2O5S
chebi:122426				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		389.446	ZNNAKNJWDLOPKK-SQNIBIBYSA-N	C1COCCC1C(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC=NC=C3	C20H27N3O5	InChI=1S/C20H27N3O5/c24-13-18-17(23-20(26)15-5-9-27-10-6-15)2-1-16(28-18)11-19(25)22-12-14-3-7-21-8-4-14/h1-4,7-8,15-18,24H,5-6,9-13H2,(H,22,25)(H,23,26)/t16-,17+,18+/m1/s1				lincs	LSM-33869;	;formula	C20H27N3O5
chebi:63608				maraviroc		maraviroc	CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1	C29H41F2N5O	4,4-difluoro-N-{(1S)-3-[(3-exo)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl}cyclohexanecarboxamide	513.66550	GSNHKUDZZFZSJB-QYOOZWMWSA-N	maravirocum	InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1		chebi:29347		wikipedia	Maraviroc;	;kegg	D06670;	;formula	C29H41F2N5O;	;cas	376348-65-1;	;drugbank	DB04835;	;pmid	22236118	21393136	25017682	22174038	21505306	21134404	24651825	22034870	21692669	22064539	21595497	21383098	21987241	22090117	22247337	24419064	22118500	22017448	24652492;	;reaxys	10131963
chebi:97376				(3R,6aS,8R,10aS)-8-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-hydroxy-N-(2-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		COC1=CC=CC=C1NC(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@@H](O3)CC(=O)N4CCC(CC4)CC5=CC=CC=C5)O	C31H41N3O6	InChI=1S/C31H41N3O6/c1-38-28-10-6-5-9-26(28)32-31(37)34-19-24(35)20-39-21-29-27(34)12-11-25(40-29)18-30(36)33-15-13-23(14-16-33)17-22-7-3-2-4-8-22/h2-10,23-25,27,29,35H,11-21H2,1H3,(H,32,37)/t24-,25-,27+,29-/m1/s1	PLPDORRRKBPITR-MCXWQWDOSA-N	551.675				lincs	LSM-8755;	;formula	C31H41N3O6
chebi:73079				kanamycin D		InChI=1S/C18H35N3O12/c19-2-6-8(23)10(25)12(27)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)11(26)9(24)7(3-22)31-18/h4-18,22-29H,1-3,19-21H2/t4-,5+,6+,7+,8+,9+,10-,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1	(1S,2S,3R,4S,6R)-4,6-diamino-3-[(6-amino-6-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl alpha-D-glucopyranoside	485.48340	C18H35N3O12	NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	NZCOZAMBHLSNDW-HNDNCJINSA-N	3''-deamino-3''-hydroxykanamycin A				pmid	22374809	9134733;	;formula	C18H35N3O12;	;metacyc	CPD-14138
chebi:74822				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-beta-D-ManpO[CH2]5NH2		C47H83NO36	InChI=1S/C47H83NO36/c48-4-2-1-3-5-71-41-35(70)36(80-45-40(32(67)25(60)16(9-52)76-45)84-47-39(31(66)24(59)18(11-54)78-47)82-43-34(69)28(63)21(56)14(7-50)74-43)26(61)19(79-41)12-72-44-37(29(64)22(57)15(8-51)75-44)83-46-38(30(65)23(58)17(10-53)77-46)81-42-33(68)27(62)20(55)13(6-49)73-42/h13-47,49-70H,1-12,48H2/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44+,45-,46-,47-/m1/s1	5-aminopentyl alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranoside	5-aminopentyl alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannoside	XQLXIVVMZJDODT-XDQCKBDPSA-N	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-beta-D-ManO[CH2]5NH2	NCCCCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O	1238.14700				pmid	16174734;	;formula	C47H83NO36
chebi:74148				2-hydroxybehenoyl-CoA		InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(51)42(56)72-26-25-45-33(52)23-24-46-40(55)37(54)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-36(67-69(57,58)59)35(53)41(66-32)50-30-49-34-38(44)47-29-48-39(34)50/h29-32,35-37,41,51,53-54H,4-28H2,1-3H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t31?,32-,35-,36-,37+,41-/m1/s1	2-hydroxydocosanoyl-coenzyme A	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	2-hydroxybehenoyl-coenzyme A	C43H78N7O18P3S	1106.10200	TXHBQUJRFDOFJT-FBLBILBLSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxydocosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	2-hydroxydocosanoyl-CoA		chebi:33184	chebi:61902	chebi:85348		formula	C43H78N7O18P3S
chebi:124870				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclopropanecarboxamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	460.567	NEXLFLQFCDOFIH-VWKPWSFCSA-N	InChI=1S/C24H36N4O5/c1-14(2)25-24(32)27(5)12-21-15(3)11-28(16(4)13-29)23(31)19-10-18(8-9-20(19)33-21)26-22(30)17-6-7-17/h8-10,14-17,21,29H,6-7,11-13H2,1-5H3,(H,25,32)(H,26,30)/t15-,16+,21-/m1/s1	C24H36N4O5				lincs	LSM-36312;	;formula	C24H36N4O5
chebi:96871				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid phenyl ester		NWYXEXAEFWIOJN-DBXWQHBBSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OC3=CC=CC=C3)N=N2)[C@H](C)CO	459.540	InChI=1S/C23H33N5O5/c1-17-12-28(18(2)15-29)22(30)10-7-11-27-13-19(24-25-27)16-32-21(17)14-26(3)23(31)33-20-8-5-4-6-9-20/h4-6,8-9,13,17-18,21,29H,7,10-12,14-16H2,1-3H3/t17-,18-,21-/m1/s1	C23H33N5O5		chebi:24995		lincs	LSM-8250;	;formula	C23H33N5O5
chebi:62486				alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc		GalNAcalpha1-3(Fucalpha1-2)Galbeta1-4GlcNAcbeta	GalNAcalpha1,3(Fucalpha1,2)Galbeta1,4GlcNAcbeta	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine	A type 2	alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc	blood group A antigen type 2	732.68210	GalNAca1-3(Fuca1-2)Galb1-4GlcNAcb	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-14(30-9(3)35)18(39)16(37)10(4-31)46-26)17(38)11(5-32)47-28(24)48-22-12(6-33)45-25(43)13(19(22)40)29-8(2)34/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22+,23-,24+,25+,26+,27-,28-/m0/s1	C28H48N2O20	2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)]-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	KLYMNJGDFGXFHU-MZSBSIPJSA-N	blood group A type 2 tetrasaccharide		chebi:62453		pmid	8737251	10442639	7800218	24749871	25568069	2136356	19443021;	;formula	C28H48N2O20
chebi:92276				2-(2-amino-5,6-dichloro-1-benzimidazolyl)-8-methoxy-N-(phenylmethyl)-4-quinazolinamine		465.335	SLVXUWDZBQPZMP-UHFFFAOYSA-N	COC1=CC=CC2=C1N=C(N=C2NCC3=CC=CC=C3)N4C5=CC(=C(C=C5N=C4N)Cl)Cl	C23H18Cl2N6O	InChI=1S/C23H18Cl2N6O/c1-32-19-9-5-8-14-20(19)29-23(30-21(14)27-12-13-6-3-2-4-7-13)31-18-11-16(25)15(24)10-17(18)28-22(31)26/h2-11H,12H2,1H3,(H2,26,28)(H,27,29,30)				lincs	LSM-2332;	;formula	C23H18Cl2N6O
chebi:92384				N-[2-[1-[2-(7-quinolinyloxy)ethyl]-2-benzimidazolyl]ethyl]cyclohexanecarboxamide		C1CCC(CC1)C(=O)NCCC2=NC3=CC=CC=C3N2CCOC4=CC5=C(C=CC=N5)C=C4	OOAMKTKUUHRRBR-UHFFFAOYSA-N	C27H30N4O2	InChI=1S/C27H30N4O2/c32-27(21-7-2-1-3-8-21)29-16-14-26-30-23-10-4-5-11-25(23)31(26)17-18-33-22-13-12-20-9-6-15-28-24(20)19-22/h4-6,9-13,15,19,21H,1-3,7-8,14,16-18H2,(H,29,32)	442.554				lincs	LSM-2473;	;formula	C27H30N4O2
chebi:102763				[(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(1-piperidinyl)methanone		OMSQUWKQKRPVCL-GAZSAWIUSA-N	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)F)C(=O)N5CCCCC5	549.701	InChI=1S/C31H36FN3O3S/c1-31(2,3)39(38)35-20-24-19-26(30(37)34-15-5-4-6-16-34)33-29(28(24)27(35)14-17-36)23-9-7-8-22(18-23)21-10-12-25(32)13-11-21/h7-13,18-19,27,36H,4-6,14-17,20H2,1-3H3/t27-,39-/m1/s1	C31H36FN3O3S				lincs	LSM-14109;	;formula	C31H36FN3O3S
chebi:95195				LSM-6482		C41H76N2O15	CC[C@@H]1[C@@]([C@@H]([C@H](C(=NOCOCCOC)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O	837.048	RXZBMPWDPOLZGW-LQWHRIQLSA-N	InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30?,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1				lincs	LSM-6482;	;formula	C41H76N2O15
chebi:70899				N-(2-hydroxyoctadecanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine		InChI=1S/C40H83N2O8P/c1-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-38(44)40(46)41-36(34-50-51(47,48)49-33-32-42(4,5)6)39(45)37(43)30-27-24-21-19-18-20-23-26-29-35(2)3/h35-39,43-45H,7-34H2,1-6H3,(H-,41,46,47,48)/t36-,37+,38?,39-/m0/s1	CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	4-hydroxy-N-(2-hydroxyoctadecanoyl)-15-methylhexadecasphinganine-1-phosphocholine	C40H83N2O8P	751.06940	IAXLOHKYAJTFFM-JTSUEBPGSA-N		chebi:70968	chebi:70776		formula	C40H83N2O8P
chebi:16711		chebi:1835	chebi:20373	chebi:11992		4-hydroxybut-2-ynal		4-hydroxybut-2-ynal	4-Hydroxybut-2-ynal	[H]C(=O)C#CCO	QAPQYLWHUDXNHY-UHFFFAOYSA-N	84.07336	C4H4O2	4-Hydroxy-2-butynal	InChI=1S/C4H4O2/c5-3-1-2-4-6/h3,6H,4H2		chebi:51720		beilstein	1699178;	;kegg	C02648;	;formula	C4H4O2
chebi:119193				LSM-30642		531.644	InChI=1S/C31H37N3O5/c1-21-17-34(22(2)19-35)30(36)28-12-8-7-11-27(28)26-10-6-5-9-23(26)20-39-29(21)18-33(3)31(37)32-24-13-15-25(38-4)16-14-24/h5-16,21-22,29,35H,17-20H2,1-4H3,(H,32,37)/t21-,22-,29-/m1/s1	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	ULNLJDUAQDCMRA-IEOSBIPESA-N	C31H37N3O5				lincs	LSM-30642;	;formula	C31H37N3O5
chebi:71958				XL765		HJSSPYJVWLTYHG-UHFFFAOYSA-N	599.65700	C31H29N5O6S	COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(OC)c3)cc2)cc(OC)c1	N-[4-({3-[(3,5-dimethoxyphenyl)amino]quinoxalin-2-yl}sulfamoyl)phenyl]-3-methoxy-4-methylbenzamide	InChI=1S/C31H29N5O6S/c1-19-9-10-20(15-28(19)42-4)31(37)33-21-11-13-25(14-12-21)43(38,39)36-30-29(34-26-7-5-6-8-27(26)35-30)32-22-16-23(40-2)18-24(17-22)41-3/h5-18H,1-4H3,(H,32,34)(H,33,37)(H,35,36)	XL-765	XL 765		chebi:35618	chebi:35358	chebi:22702		lincs	LSM-1174;	;pmid	21678117	22848094	18959794	20191424	21317208	18985183;	;formula	C31H29N5O6S
chebi:62283				2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosaminyl undecaprenyl diphosphate(3-)		ManNAc3NAcA-(betabeta1,3)-FucNAc-PP-undecaprenyl(3-)	InChI=1S/C73H119N3O17P2/c1-49(2)27-17-28-50(3)29-18-30-51(4)31-19-32-52(5)33-20-34-53(6)35-21-36-54(7)37-22-38-55(8)39-23-40-56(9)41-24-42-57(10)43-25-44-58(11)45-26-46-59(12)47-48-88-94(84,85)93-95(86,87)92-73-66(76-63(16)79)69(67(80)60(13)89-73)90-72-65(75-62(15)78)64(74-61(14)77)68(81)70(91-72)71(82)83/h27,29,31,33,35,37,39,41,43,45,47,60,64-70,72-73,80-81H,17-26,28,30,32,34,36,38,40,42,44,46,48H2,1-16H3,(H,74,77)(H,75,78)(H,76,79)(H,82,83)(H,84,85)(H,86,87)/p-3/b50-29+,51-31+,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-,59-47-/t60-,64-,65+,66-,67+,68+,69-,70+,72-,73?/m1/s1	SHNAHLCSIUJLNH-BLNXMJBZSA-K	C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](NC(C)=O)[C@@H]2NC(C)=O)C([O-])=O)[C@H]1O	beta-D-ManNAc3NAcA-(1->3)-D-FucNAc undecaprenyl diphosphate	1369.65960	beta-D-ManNAc3NAcA-(1->3)-D-FucNAc undecaprenyl diphosphate(3-)	C73H116N3O17P2	2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosaminyl undecaprenyl diphosphate	2-acetamido-2,6-dideoxy-3-O-(2,3-diacetamido-2,3-dideoxy-beta-D-mannopyranuronosyl)-1-O-{[({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphinato)oxy]phosphinato}-D-galactopyranose				formula	C73H116N3O17P2
chebi:31422				Clorprenaline hydrochloride		Clorprenaline hydrochloride	Clorprenaline hydrochloride anhydrous	C11H16ClNO.HCl				cas	6933-90-0;	;kegg	D01835;	;formula	C11H16ClNO.HCl
chebi:39788				(2S,3R)-3-ethyl-1-[(4-methylphenyl)sulfonyl]-4-oxoazetidine-2-carboxylic acid		QWRJBKGTEVHFRI-MNOVXSKESA-N	(3S, 4R)-1-TOLUENESULPHONYL-3-ETHYL-AZETIDIN-2-ONE-4-CARBOXYLIC ACID	C13H15NO5S	297.32794	(2S,3R)-3-ethyl-1-[(4-methylphenyl)sulfonyl]-4-oxoazetidine-2-carboxylic acid	[H]OC(=O)[C@@]1([H])N(C(=O)[C@]1([H])C([H])([H])C([H])([H])[H])S(=O)(=O)c1c([H])c([H])c(c([H])c1[H])C([H])([H])[H]	InChI=1S/C13H15NO5S/c1-3-10-11(13(16)17)14(12(10)15)20(18,19)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3,(H,16,17)/t10-,11+/m1/s1		chebi:35358	chebi:46959	chebi:46891		pdbechem	2BL;	;formula	C13H15NO5S
chebi:114571				2,4,5-trimethoxy-N-(2-phenylphenyl)benzamide		C22H21NO4	DBNZOKIKMUQSOU-UHFFFAOYSA-N	363.407	InChI=1S/C22H21NO4/c1-25-19-14-21(27-3)20(26-2)13-17(19)22(24)23-18-12-8-7-11-16(18)15-9-5-4-6-10-15/h4-14H,1-3H3,(H,23,24)	COC1=CC(=C(C=C1C(=O)NC2=CC=CC=C2C3=CC=CC=C3)OC)OC		chebi:22702		lincs	LSM-26032;	;formula	C22H21NO4
chebi:61315				alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-D-Manp		alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-D-mannose	AGBMHIUXGCQHSY-UTSNXQORSA-N	(Man)5	Manalpha1->2Manalpha1->2(Manalpha1->2Manalpha1->6)Man	C30H52O26	alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-D-Man	828.71830	OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2OC(O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-D-mannopyranose	InChI=1S/C30H52O26/c31-1-6-11(35)16(40)21(45)27(50-6)55-24-19(43)13(37)8(3-33)52-29(24)48-5-10-15(39)18(42)23(26(47)49-10)54-30-25(20(44)14(38)9(4-34)53-30)56-28-22(46)17(41)12(36)7(2-32)51-28/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27-,28-,29+,30-/m1/s1				kegg	G07284;	;reaxys	7243830;	;formula	C30H52O26;	;pmid	8898075
chebi:60149				ammonium tetrachloropalladate		Ammonium tetrachloropalladate(II)	ammonium (SP-4-1)-tetrachloridopalladate(2-)	Diammonium tetrachloropalladate(2-)	IRKVTUVFHGUMMN-UHFFFAOYSA-L	InChI=1S/4ClH.2H3N.Pd/h4*1H;2*1H3;/q;;;;;;+2/p-2	Ammonium chloropalladate	Diammonium tetrachloro palladite	Ammonium palladium chloride	284.31000	[NH4+].[NH4+].Cl[Pd--](Cl)(Cl)Cl	ammonium tetrachloridopalladate(2-)	Ammonium chloropalladite	Cl4H8N2Pd	Bisammonium tetrachloropalladate(2-)	ammonium tetrachloridopalladate(II)				cas	13820-40-1;	;gmelin	45561;	;formula	Cl4H8N2Pd;	;pmid	3122607
chebi:9996				Virgaureasaponin I		CIWGZAMPYZZVBR-LBZBBBEFSA-N	Virgaureasaponin I	C59H96O27	1237.380	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4OC(=O)C45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)C[C@H]5O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C59H96O27/c1-22-33(65)36(68)40(72)49(78-22)83-45-28(63)20-77-48(43(45)75)82-44-24(3)80-50(42(74)39(44)71)84-46-38(70)34(66)23(2)79-52(46)86-53(76)59-15-14-54(4,5)16-26(59)25-10-11-31-55(6)17-27(62)47(85-51-41(73)37(69)35(67)29(19-60)81-51)56(7,21-61)30(55)12-13-57(31,8)58(25,9)18-32(59)64/h10,22-24,26-52,60-75H,11-21H2,1-9H3/t22-,23+,24-,26-,27-,28+,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-,50-,51-,52-,55-,56-,57+,58+,59?/m0/s1				cas	112515-98-7;	;kegg	C08989;	;knapsack	C00003559;	;formula	C59H96O27
chebi:94355				4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile		C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#N	C14H13N3	223.274	CLPFFLWZZBQMAO-UHFFFAOYSA-N	InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2				lincs	LSM-5015;	;formula	C14H13N3
chebi:125540				LSM-37055		C16H14IN	OIXIOLPQZWIEAK-JKSUJKDBSA-N	347.194	InChI=1S/C16H14IN/c1-16-13-5-3-2-4-10(13)8-15(18-16)12-7-6-11(17)9-14(12)16/h2-7,9,15,18H,8H2,1H3/t15-,16+/m0/s1	C[C@]12C3=CC=CC=C3C[C@H](N1)C4=C2C=C(C=C4)I				lincs	LSM-37055;	;formula	C16H14IN
chebi:68949				(2Z,4R)-hydroxynon-2-enoic acid		InChI=1S/C9H16O3/c1-2-3-4-5-8(10)6-7-9(11)12/h6-8,10H,2-5H2,1H3,(H,11,12)/b7-6-/t8-/m1/s1	RLNIWODKAMVILO-NFXKFNAJSA-N	C9H16O3	172.22150	CCCCC[C@@H](O)\\C=C/C(O)=O				pmid	22060189;	;formula	C9H16O3
chebi:9738				trimipramine		beta-methylimipramine	RP-7162	3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N,2-trimethylpropan-1-amine	Trimeprimine	C20H26N2	294.43392	Sapilent	CC(CN(C)C)CN1c2ccccc2CCc2ccccc12	5-(gamma-dimethylamino-beta-methylpropyl)-10,11-dihydro-5H-dibenzo[b,f]azepine	InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3	Trimipramine	10,11-dihydro-N,N,beta-trimethyl-5H-dibenz[b,f]azepine-5-propanamine	5-[3-(dimethylamino)-2-methylpropyl]-10,11-dihydro-5H-dibenz[b,f]azepine	ZSCDBOWYZJWBIY-UHFFFAOYSA-N	trimeproprimine				wikipedia	Trimipramine;	;beilstein	1321466;	;lincs	LSM-1371;	;kegg	D00394;	;hmdb	HMDB14864;	;formula	C20H26N2;	;drugbank	DB00726;	;cas	739-71-9;	;patent	CN103893187;	;pmid	22642681	25178259;	;reaxys	1321466
chebi:5538				Granisetron hydrochloride		C18H24N4O.HCl	Granisetron hydrochloride	Kytril (TN)				cas	107007-99-8;	;kegg	D00677;	;formula	C18H24N4O.HCl
chebi:85320				3-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione		COc1ccc(\\C=C2\\SC(=O)N(CN(C)C)C2=O)cc1	KWSXHXRLQZDBDG-XYOKQWHBSA-N	(5E)-3-[(dimethylamino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione	InChI=1S/C14H16N2O3S/c1-15(2)9-16-13(17)12(20-14(16)18)8-10-4-6-11(19-3)7-5-10/h4-8H,9H2,1-3H3/b12-8+	C14H16N2O3S	AGN-PC-0K8NUL	292.35300		chebi:35618		pmid	22035958;	;formula	C14H16N2O3S
chebi:65159				Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0)(1-)		WCPYEFQTGIENAG-DOGSVZHBSA-M	CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC	1099.43490	InChI=1S/C56H110NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(60)55(68)57-42(43(59)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)41-71-75(69,70)74-54-51(66)49(64)48(63)50(65)53(54)73-56-52(67)47(62)46(61)45(40-58)72-56/h42-54,56,58-67H,3-41H2,1-2H3,(H,57,68)(H,69,70)/p-1/t42-,43+,44?,45+,46+,47-,48+,49+,50-,51+,52-,53+,54+,56?/m0/s1	C56H109NO17P	(2S,3R)-3-hydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadecyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(D-mannopyranosyloxy)cyclohexyl phosphate		chebi:64997		formula	C56H109NO17P
chebi:101924				3-fluoro-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		CFNBOAHXJHVCOD-DGGJZMOXSA-N	457.539	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C	C25H32FN3O4	InChI=1S/C25H32FN3O4/c1-16-13-28(3)17(2)15-33-22-10-9-20(27-24(30)18-7-6-8-19(26)11-18)12-21(22)25(31)29(4)14-23(16)32-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23+/m1/s1		chebi:24995		lincs	LSM-13285;	;formula	C25H32FN3O4
chebi:61066				1-O-(N-benzyloxycarbonylaminoethyl)-3-O-benzoyl-alpha-anthroside		benzyl [2-({3-O-benzoyl-4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucosyl}oxy)ethyl]carbamate	C29H38N2O9	558.62000	InChI=1S/C29H38N2O9/c1-19-23(31-22(32)17-29(2,3)35)24(40-26(33)21-13-9-6-10-14-21)25(36-4)27(39-19)37-16-15-30-28(34)38-18-20-11-7-5-8-12-20/h5-14,19,23-25,27,35H,15-18H2,1-4H3,(H,30,34)(H,31,32)/t19-,23-,24+,25-,27+/m1/s1	N-benzyloxycarbonylaminoethyl 3-O-benzoyl-4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucoside	WJXPCJRIOGIVLM-USLKBVJRSA-N	CO[C@H]1[C@@H](OCCNC(=O)OCc2ccccc2)O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1OC(=O)c1ccccc1	benzyl [2-({3-O-benzoyl-4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucopyranosyl}oxy)ethyl]carbamate				pmid	18155682;	;formula	C29H38N2O9
chebi:69057				2-Bromo-N-methyltryptamine		253.13800	InChI=1S/C11H13BrN2/c1-13-7-6-9-8-4-2-3-5-10(8)14-11(9)12/h2-5,13-14H,6-7H2,1H3	GBFFZBDKTMIFRF-UHFFFAOYSA-N	C11H13BrN2	CNCCc1c(Br)[nH]c2ccccc12	2-(2-bromo-1H-indol-3-yl)-N-methylethanamine				pmid	21939218;	;formula	C11H13BrN2
chebi:63634		chebi:41662		valdecoxib		InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)	valdecoxibum	4-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide	valdecoxib	Bextra	p-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide	4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide	Cc1onc(-c2ccccc2)c1-c1ccc(cc1)S(N)(=O)=O	C16H14N2O3S	LNPDTQAFDNKSHK-UHFFFAOYSA-N	314.35900		chebi:35358		wikipedia	Valdecoxib;	;pdbechem	COX;	;kegg	D02709;	;hmdb	HMDB05033;	;formula	C16H14N2O3S;	;cas	181695-72-7;	;drugbank	DB00580;	;pmid	20717044	21720517	21769548	20467258	21073910;	;lincs	LSM-5305;	;reaxys	8563786
chebi:81546				bacteriochlorophyllide a		{3-[(3S,4S,13R,14R,21R)-9-acetyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-13,14-dihydrophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium	632.990	InChI=1S/C35H38N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-15,19-20,31H,8-10H2,1-7H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-2/t14-,15+,19-,20+,31-;/m1./s1	C35H36MgN4O6	C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]735)[C@H](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C	PSDHRHYLLJOFOB-GDUCSYRESA-L		chebi:51867	chebi:36244	chebi:25248		metacyc	CPD-9066;	;kegg	C18155;	;reaxys	5801151;	;formula	C35H36MgN4O6;	;pmid	26088139
chebi:104365				N-[(4S,7S,8S)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3CCCC3)C	CQIKJOZGEFZHGH-AXHZCLLHSA-N	495.677	InChI=1S/C25H41N3O5S/c1-6-34(30,31)26-21-11-12-23-22(13-21)25(29)27(4)16-24(32-5)18(2)14-28(19(3)17-33-23)15-20-9-7-8-10-20/h11-13,18-20,24,26H,6-10,14-17H2,1-5H3/t18-,19-,24+/m0/s1	C25H41N3O5S		chebi:24995		lincs	LSM-15729;	;formula	C25H41N3O5S
chebi:106058				N-[6-amino-1-(2-methylpropyl)-2,4-dioxo-5-pyrimidinyl]-2-(2-methylphenoxy)-N-(2-methylpropyl)acetamide		InChI=1S/C21H30N4O4/c1-13(2)10-24(17(26)12-29-16-9-7-6-8-15(16)5)18-19(22)25(11-14(3)4)21(28)23-20(18)27/h6-9,13-14H,10-12,22H2,1-5H3,(H,23,27,28)	CC1=CC=CC=C1OCC(=O)N(CC(C)C)C2=C(N(C(=O)NC2=O)CC(C)C)N	C21H30N4O4	402.488	XWJZQKPIPXFQBN-UHFFFAOYSA-N		chebi:35618		lincs	LSM-17419;	;formula	C21H30N4O4
chebi:106471				(5R,6R,9S)-14-[(4-chlorophenyl)sulfonylamino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		InChI=1S/C27H37ClN4O6S/c1-17(2)29-27(34)32-14-18(3)25(37-6)15-31(5)26(33)23-12-9-21(13-24(23)38-16-19(32)4)30-39(35,36)22-10-7-20(28)8-11-22/h7-13,17-19,25,30H,14-16H2,1-6H3,(H,29,34)/t18-,19+,25+/m1/s1	JVEUQFVGQSVVLY-WYEJZRMESA-N	581.126	C27H37ClN4O6S	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C		chebi:24995		lincs	LSM-17830;	;formula	C27H37ClN4O6S
chebi:105056				2-(3,4-dichlorophenyl)imidazo[1,2-a]pyrimidine		264.110	WOBQGTFLIRGWOE-UHFFFAOYSA-N	C1=CN2C=C(N=C2N=C1)C3=CC(=C(C=C3)Cl)Cl	C12H7Cl2N3	InChI=1S/C12H7Cl2N3/c13-9-3-2-8(6-10(9)14)11-7-17-5-1-4-15-12(17)16-11/h1-7H				lincs	LSM-16419;	;formula	C12H7Cl2N3
chebi:448				(Z)-(7S,8S)-Dihydroxyoctadeca-9-enoate		(9Z)-(7S,8S)-Dihydroxyoctadecenoic acid	CCCCCCCC\\C=C/[C@H](O)[C@H](O)CCCCCC(O)=O	(Z)-(7S,8S)-Dihydroxyoctadeca-9-enoate	314.461	InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h10,13,16-17,19-20H,2-9,11-12,14-15H2,1H3,(H,21,22)/b13-10-/t16-,17+/m0/s1	WBZXABQRBWTVNN-JINBKUQRSA-N	C18H34O4	(Z)-(7S,8S)-Dihydroxyoctadeca-9-enoic acid		chebi:24654		kegg	C07355;	;formula	C18H34O4
chebi:48583				adamantane-1,4-diol		168.23284	InChI=1S/C10H16O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-9,11-12H,1-5H2	AUKWRHADVIQZRJ-UHFFFAOYSA-N	C10H16O2	OC1C2CC3CC1CC(O)(C3)C2	adamantane-1,4-diol		chebi:48579		beilstein	2499289;	;formula	C10H16O2
chebi:91948				LSM-1891		431.486	C28H21N3O2	FOFZSBYICLUIEN-UHFFFAOYSA-N	COC1=CC=CC(=C1)C2C3=C(C=CC4=CC=CC=C43)OC5=C2C(=N)N(C=N5)C6=CC=CC=C6	InChI=1S/C28H21N3O2/c1-32-21-12-7-9-19(16-21)24-25-22-13-6-5-8-18(22)14-15-23(25)33-28-26(24)27(29)31(17-30-28)20-10-3-2-4-11-20/h2-17,24,29H,1H3				lincs	LSM-1891;	;formula	C28H21N3O2
chebi:10039				Wilfordine		InChI=1S/C43H49NO19/c1-21(45)55-20-42-34(59-24(4)48)30(57-22(2)46)29-32(58-23(3)47)43(42)41(8,54)33(31(35(42)60-25(5)49)61-36(50)26-13-10-9-11-14-26)62-38(52)39(6,53)17-16-28-27(15-12-18-44-28)37(51)56-19-40(29,7)63-43/h9-15,18,29-35,53-54H,16-17,19-20H2,1-8H3/t29-,30-,31+,32-,33+,34-,35+,39?,40+,41+,42-,43+/m1/s1	C43H49NO19	883.846	Wilfordine	XQDBHSNYTFRCNJ-OURLNJDISA-N	CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]11O[C@@]3(C)COC(=O)c3cccnc3CCC(C)(O)C(=O)O[C@@H]([C@H](OC(=O)c3ccccc3)[C@@H]2OC(C)=O)[C@]1(C)O				cas	37239-51-3;	;kegg	C09992;	;knapsack	C00001987;	;formula	C43H49NO19
chebi:122931				N-[(1S,3R,4aR,9aS)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		OGUMJARTEHRGNP-GUAAGHCTSA-N	C27H26FN3O5	C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC5=CC(=CC=C5)F	InChI=1S/C27H26FN3O5/c28-18-5-1-3-16(9-18)13-30-25(33)12-20-11-22-21-10-19(31-27(34)17-4-2-8-29-14-17)6-7-23(21)36-26(22)24(15-32)35-20/h1-10,14,20,22,24,26,32H,11-13,15H2,(H,30,33)(H,31,34)/t20-,22-,24+,26+/m1/s1	491.512				lincs	LSM-34374;	;formula	C27H26FN3O5
chebi:35832				triatomic arsenic		As3				formula	As3
chebi:91455				3-[1-[3-(dimethylamino)propyl]-5-methoxy-3-indolyl]-4-(1H-indol-3-yl)pyrrole-2,5-dione		C26H26N4O3	442.511	LLJJDLHGZUOMQP-UHFFFAOYSA-N	InChI=1S/C26H26N4O3/c1-29(2)11-6-12-30-15-20(18-13-16(33-3)9-10-22(18)30)24-23(25(31)28-26(24)32)19-14-27-21-8-5-4-7-17(19)21/h4-5,7-10,13-15,27H,6,11-12H2,1-3H3,(H,28,31,32)	CN(C)CCCN1C=C(C2=C1C=CC(=C2)OC)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54				lincs	LSM-1212;	;formula	C26H26N4O3
chebi:35917				alstophyllan		alstophyllan	[H][C@]12C[C@@]3([H])C(CC)=COC[C@@]3([H])[C@]([H])(Cc3c1n(C)c1ccccc31)N2C	InChI=1S/C21H26N2O/c1-4-13-11-24-12-17-15(13)9-20-21-16(10-19(17)22(20)2)14-7-5-6-8-18(14)23(21)3/h5-8,11,15,17,19-20H,4,9-10,12H2,1-3H3/t15-,17+,19-,20-/m0/s1	C21H26N2O	LSTHOTMJAIHSME-RKOGWWSCSA-N	322.44402				beilstein	5410712;	;formula	C21H26N2O
chebi:40721				AMP(1+)		InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p+1/t4-,6-,7-,10-/m1/s1	348.22920	UDMBCSSLTHHNCD-KQYNXXCUSA-O	N1-PROTONATED ADENOSINE-5'-MONOPHOSPHATE	Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	C10H15N5O7P				pdbechem	AP7;	;formula	C10H15N5O7P
chebi:66350				variecolorquinone A		402.35150	COc1cc(O)cc2C(=O)c3cc(C)c(C(=O)OC[C@@H](O)CO)c(O)c3C(=O)c12	C20H18O9	BFHKLXFIZWDGDV-JTQLQIEISA-N	(2S)-2,3-dihydroxypropyl 1,6-dihydroxy-8-methoxy-3-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylate	InChI=1S/C20H18O9/c1-8-3-11-16(18(25)14(8)20(27)29-7-10(23)6-21)19(26)15-12(17(11)24)4-9(22)5-13(15)28-2/h3-5,10,21-23,25H,6-7H2,1-2H3/t10-/m0/s1		chebi:35618	chebi:37484		pmid	17965475;	;formula	C20H18O9
chebi:117846				1-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C30H44N4O5	540.695	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h6-8,12-15,17,21-23,28,35H,9-11,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22+,23+,28-/m0/s1	OWRRZEUGKXIWTQ-FPZRTEDSSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C		chebi:24995		lincs	LSM-29295;	;formula	C30H44N4O5
chebi:132787				beta-D-glucosyl-(1<->1')-N-tricosanoyl-15-methylhexadecasphinganine		GlcCer 40:0;2	HexCer 40:0;2	GlcCer(d17:0;2/23:0)	beta-D-glucosyl-(1<->1')-N-tricosanoyl-15-methylhexadecadihydrosphingosine	C46H91NO8	KCPOKNAVKHGSBU-WGYZNKDKSA-N	C(CCCCCCC(C)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)CO[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO	InChI=1S/C46H91NO8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-35-42(50)47-39(37-54-46-45(53)44(52)43(51)41(36-48)55-46)40(49)34-31-28-25-22-20-21-24-27-30-33-38(2)3/h38-41,43-46,48-49,51-53H,4-37H2,1-3H3,(H,47,50)/t39-,40+,41+,43+,44-,45+,46+/m0/s1	HexCer(d17:0;2/23:0)	786.218	N-[(2S,3R)-1-(beta-D-glucopyranosyloxy)-3-hydroxy-15-methylhexadecan-2-yl]tricosanamide		chebi:83264		pmid	23894595;	;formula	C46H91NO8
chebi:42626				glycyl-AMP zwitterion		InChI=1S/C12H17N6O8P/c13-1-6(19)26-27(22,23)24-2-5-8(20)9(21)12(25-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2,13H2,(H,22,23)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1	glycyl-adenosine 5'-phosphate zwitterion	HROXHMRQKGGIFT-JJNLEZRASA-N	glycyl-AMP	5'-O-[(azaniumylacetoxy)phosphinato]adenosine	glycyl adenylate zwitterion	C12H17N6O8P	404.27250	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)C[NH3+])[C@@H](O)[C@H]1O				pdbechem	GAP;	;formula	C12H17N6O8P
chebi:36958				carbonothioic O,O-acid		78.09138	OC(O)=S	WRWHFVRDUAQRIQ-UHFFFAOYSA-N	carbonothioic O,O-acid	HO-CS-OH	CH2O2S	dihydroxidosulfidocarbon	InChI=1S/CH2O2S/c2-1(3)4/h(H2,2,3,4)	[C(OH)2S]		chebi:36960		beilstein	1847283;	;gmelin	100754;	;formula	CH2O2S
chebi:15699		chebi:6246	chebi:21330	chebi:13123	chebi:43131		L-homoserine		L-Homoserine	Homoserine	C4H9NO3	119.11920	2-Amino-4-hydroxybutyric acid	UKAUYVFTDYCKQA-VKHMYHEASA-N	N[C@@H](CCO)C(O)=O	L-homoserine	(2S)-2-amino-4-hydroxybutanoic acid	InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1	L-HOMOSERINE	2-Amino-4-hydroxybutanoic acid		chebi:30653		wikipedia	Homoserine;	;pdbechem	HSE;	;kegg	C00263;	;formula	C4H9NO3;	;beilstein	1721681;	;metacyc	HOMO-SER;	;knapsack	C00001366;	;reaxys	1721681;	;cas	672-15-1;	;hmdb	HMDB00719;	;drugbank	DB04193;	;pmid	22770225
chebi:84959				1,2-tetracosanediol		370.65260	1,2-dihydroxytetracosane	PTSXVUICYWATQI-UHFFFAOYSA-N	tetracosane-1,2-diol	InChI=1S/C24H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26)23-25/h24-26H,2-23H2,1H3	CCCCCCCCCCCCCCCCCCCCCCC(O)CO	C24H50O2				cas	97338-13-1;	;reaxys	1870039;	;formula	C24H50O2;	;lipid_maps_instance	LMFA05000083
chebi:27533		chebi:22856	chebi:10449		beta-zeacarotene		InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27,29-30H,13,15,17,21,26,28,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C	7',8'-dihydro-beta,psi-carotene	MICBIPJWKDDGNL-FILYMEKXSA-N	C40H58	beta-Zeacarotene	538.88852				beilstein	2571810;	;kegg	C05434;	;knapsack	C00022807;	;formula	C40H58;	;lipid_maps_instance	LMPR01070259
chebi:74130				N-[(15Z)-tetracosenoyl]sphinganine		N-15Z-C24:1 sphinganine	YUULKFVZRXQHPM-ATHUGRIKSA-N	N-nervonoylsphinganine	N-nervonoyldihydrosphingosine	N-[(15Z)-tetracosenoyl]dihydrosphingosine	C24:1DH Cer	N-(15Z-tetracosenoyl)-dihydroceramide	N-(tetracos-15cis-enoyl)sphinganine	650.11330	InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,40-41,44-45H,3-16,19-39H2,1-2H3,(H,43,46)/b18-17-/t40-,41+/m0/s1	C42H83NO3	(15Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enamide	N-(15Z-tetracosenoyl)-sphinganine	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC\\C=C/CCCCCCCC	Cer(d18:0/24:1(15Z))		chebi:74160		hmdb	HMDB11769;	;formula	C42H83NO3;	;lipid_maps_instance	LMSP02020011
chebi:35039				UCL 1608		405.575	UCL 1608	InChI=1S/C30H31N/c1-2-12-22-31(21-11-1)23-13-10-20-30(24-25-14-4-3-5-15-25)28-18-8-6-16-26(28)27-17-7-9-19-29(27)30/h3-9,14-19H,1-2,11-12,20-24H2	C(C#CCC1(Cc2ccccc2)c2ccccc2-c2ccccc12)N1CCCCCC1	C30H31N	ZKLIBSYZMKSRJE-UHFFFAOYSA-N				kegg	C13788;	;formula	C30H31N
chebi:89404				PG(18:1(9Z)/18:2(9Z,12Z))		773.030	Phosphatidylglycerol(36:3)	InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,39-40,43-44H,3-11,13,15-16,21-38H2,1-2H3,(H,47,48)/b14-12-,19-17-,20-18-/t39-,40+/m0/s1	PG(18:1w9/18:2w6)	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	FSVTVWTVWNNIQX-MODZKLJDSA-N	PG(18:1/18:2)	1-Oleoyl-2-linoleoyl-sn-glycero-3-phosphoglycerol	[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid	GPG(36:3)	PG(36:3)	C42H77O10P	1-(9Z-Octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-glycerol)	Phosphatidylglycerol(18:1n9/18:2n6)	Phosphatidylglycerol(18:1w9/18:2w6)	GPG(18:1w9/18:2w6)	Phosphatidylglycerol(18:1/18:2)	PG(18:1n9/18:2n6)	GPG(18:1n9/18:2n6)	GPG(18:1/18:2)		chebi:17517		hmdb	HMDB10635;	;pmid	20671299;	;formula	C42H77O10P
chebi:90349				L-alanine 2-naphthylamide		214.264	N-naphthalen-2-yl-L-alaninamide	L-alanine-2-naphthylamide	RQHPADKWNYTHOH-VIFPVBQESA-N	C13H14N2O	(S)-2-Amino-N-(2-naphthyl)propionamide	L-alanine beta-naphthylamide	InChI=1S/C13H14N2O/c1-9(14)13(16)15-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,14H2,1H3,(H,15,16)/t9-/m0/s1	C(=O)([C@H](C)N)NC=1C=CC2=C(C1)C=CC=C2		chebi:22475	chebi:88330		cas	720-82-1;	;reaxys	2108688;	;formula	C13H14N2O;	;pmid	16872	1980189	1978256
chebi:79503				3beta-Cyclopentyl-5alpha-androstan-17beta-ol		InChI=1S/C24H40O/c1-23-13-11-17(16-5-3-4-6-16)15-18(23)7-8-19-20-9-10-22(25)24(20,2)14-12-21(19)23/h16-22,25H,3-15H2,1-2H3/t17-,18-,19-,20-,21-,22-,23-,24-/m0/s1	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](CC[C@]34C)C3CCCC3)[C@@H]1CC[C@@H]2O	RBCMLWGBXWRMNN-OPKHLUCYSA-N	C24H40O	344.57380				kegg	C14979;	;formula	C24H40O
chebi:106059				5,6-dimethyl-N-(thiophen-2-ylmethyl)-4-thieno[2,3-d]pyrimidinamine		InChI=1S/C13H13N3S2/c1-8-9(2)18-13-11(8)12(15-7-16-13)14-6-10-4-3-5-17-10/h3-5,7H,6H2,1-2H3,(H,14,15,16)	KLHVRBIPSAKIKO-UHFFFAOYSA-N	C13H13N3S2	CC1=C(SC2=NC=NC(=C12)NCC3=CC=CS3)C	275.395				lincs	LSM-17420;	;formula	C13H13N3S2
chebi:92531				[4-[2-(3-chlorophenyl)-5-(3-fluorophenyl)-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-(3-furanyl)methanone		501.940	C1CN(CCN1C2=CC(=NC3=CC(=NN32)C4=CC(=CC=C4)Cl)C5=CC(=CC=C5)F)C(=O)C6=COC=C6	InChI=1S/C27H21ClFN5O2/c28-21-5-1-3-18(13-21)24-15-25-30-23(19-4-2-6-22(29)14-19)16-26(34(25)31-24)32-8-10-33(11-9-32)27(35)20-7-12-36-17-20/h1-7,12-17H,8-11H2	ZTECVLLHVJLJTR-UHFFFAOYSA-N	C27H21ClFN5O2				lincs	LSM-2665;	;formula	C27H21ClFN5O2
chebi:125382				5-[(2,4,5-trihydroxyphenyl)methyl]imidazolidine-2,4-dione		238.197	C1=C(C(=CC(=C1O)O)O)CC2C(=O)NC(=O)N2	C10H10N2O5	LTPUFBOITOGNAD-UHFFFAOYSA-N	InChI=1S/C10H10N2O5/c13-6-3-8(15)7(14)2-4(6)1-5-9(16)12-10(17)11-5/h2-3,5,13-15H,1H2,(H2,11,12,16,17)				lincs	LSM-36865;	;formula	C10H10N2O5
chebi:87103				2-tert-butyl-9-fluoro-1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one		C18H16FN3O	JAK I inhibitor	InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)	309.33750	2-tert-butyl-9-fluoro-1,6-dihydro-7H-benzo[h]imidazo[4,5-f]isoquinolin-7-one	CC(C)(C)c1nc2c([nH]1)c1ccc(F)cc1c1c2cc[nH]c1=O	VNDWQCSOSCCWIP-UHFFFAOYSA-N				pmid	23271704	26091108;	;formula	C18H16FN3O;	;reaxys	21245307
chebi:128556				[(1S)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-(4-fluorophenyl)methanone		487.546	CCS(=O)(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5=CC=C(C=C5)F	InChI=1S/C24H26FN3O5S/c1-3-34(31,32)27-12-24(13-27)14-28(23(30)15-4-6-16(25)7-5-15)20(11-29)22-21(24)18-9-8-17(33-2)10-19(18)26-22/h4-10,20,26,29H,3,11-14H2,1-2H3/t20-/m1/s1	NSLDSLPHAKJPDW-HXUWFJFHSA-N	C24H26FN3O5S				lincs	LSM-40110;	;formula	C24H26FN3O5S
chebi:112627				N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methyl-1-piperazinyl)benzamide		MSGDIDWYZNYHQU-AOJNWGRGSA-N	C28H43N7O4	541.687	InChI=1S/C28H43N7O4/c1-21-17-34(22(2)19-36)27(37)6-5-11-35-25(16-29-30-35)20-39-26(21)18-32(4)28(38)23-7-9-24(10-8-23)33-14-12-31(3)13-15-33/h7-10,16,21-22,26,36H,5-6,11-15,17-20H2,1-4H3/t21-,22-,26+/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)N4CCN(CC4)C)[C@@H](C)CO		chebi:24995		lincs	LSM-24037;	;formula	C28H43N7O4
chebi:58507				3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-)		[H][C@@](C)(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C	3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA tetraanion	C48H74N7O21P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}	AWLXQJGPNLCTLM-YFXOTMPNSA-J	InChI=1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25?,26+,27-,28-,29+,30+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1	3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA	1210.12200	3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-coenzyme A(4-)		chebi:131622		formula	C48H74N7O21P3S
chebi:77124				(4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoic acid		344.48770	InChI=1S/C22H32O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-5,8-11,14-17,23H,1,6-7,12-13,18-21H2,(H,24,25)/b4-2-,5-3-,10-8-,11-9-,16-14-,17-15-	22-hydroxy-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid	OCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(O)=O	DTRUULZFBQUZPD-OAKYPOHLSA-N	(4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosa-4,7,10,13,16,19-hexaenoic acid	C22H32O3		chebi:72790		formula	C22H32O3
chebi:120714				4-(4-methylphenyl)-3-(2-pyrazinyl)-1H-1,2,4-triazole-5-thione		InChI=1S/C13H11N5S/c1-9-2-4-10(5-3-9)18-12(16-17-13(18)19)11-8-14-6-7-15-11/h2-8H,1H3,(H,17,19)	QBOIIPXQBZTQPB-UHFFFAOYSA-N	269.327	CC1=CC=C(C=C1)N2C(=NNC2=S)C3=NC=CN=C3	C13H11N5S				lincs	LSM-32156;	;formula	C13H11N5S
chebi:137041				quinine(1+)		C20H25N2O2	(9R)-9-hydroxy-6'-methoxy-8alpha-cinchonan-1-ium	InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13-,14-,19-,20+/m0/s1	quinine	325.42470	LOUPRKONTZGTKE-WZBLMQSHSA-O	[H][C@]1(C[C@@H]2CC[N@H+]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12				formula	C20H25N2O2
chebi:99277				(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-(4-methoxyphenyl)phenyl]-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		QYSQYMZBXYWZNF-TWEZTRHFSA-N	C29H35N3O4S	InChI=1S/C29H35N3O4S/c1-29(2,3)37(35)32-18-22-17-24(28(34)31(4)5)30-27(26(22)25(32)14-15-33)21-9-7-8-20(16-21)19-10-12-23(36-6)13-11-19/h7-13,16-17,25,33H,14-15,18H2,1-6H3/t25-,37-/m1/s1	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)OC)C(=O)N(C)C	521.673				lincs	LSM-10656;	;formula	C29H35N3O4S
chebi:90185				diaziquone		diethyl [2,5-bis(aziridin-1-yl)-3,6-dioxocyclohexa-1,4-diene-1,4-diyl]biscarbamate	2,5-diaziridinyl-3,6-bis(carboethoxyamino)-1,4-benzoquinone	3,6-diaziridinyl-2,5-bis(ethoxycarbonylamino)-1,4-benzoquinone	InChI=1S/C16H20N4O6/c1-3-25-15(23)17-9-11(19-5-6-19)14(22)10(18-16(24)26-4-2)12(13(9)21)20-7-8-20/h3-8H2,1-2H3,(H,17,23)(H,18,24)	WVYXNIXAMZOZFK-UHFFFAOYSA-N	diaziquonum	CI 904	364.354	C16H20N4O6	AZQ	C1(=C(C(C(=C(C1=O)N2CC2)NC(=O)OCC)=O)N3CC3)NC(=O)OCC	diazicuona	3,6-bis(carboxyamino)-2,5-diaziridinyl-1,4-benzoquinone	3,6-diaziridinyl-2,5-bis(carboethoxyamino)-1,4-benzoquinone	aziridinylbenzoquinone	NSC 182968	diaziquone	CI-904		chebi:23003	chebi:132124	chebi:47989		kegg	D03774;	;formula	C16H20N4O6;	;cas	57998-68-2;	;patent	US2913453	US4146622;	;pmid	7180832	2651223	6381377	3440875	6681775	1874603	1301071	6299094	2987424;	;reaxys	1333277
chebi:66031				(2S)-5-Hydroxy-7-methoxy-8-[(E)-3-oxo-1-butenyl]flavanone		(2S)-5-hydroxy-7-methoxy-8-[(1E)-3-oxobut-1-en-1-yl]-2-phenyl-2,3-dihydro-4H-chromen-4-one	GAGKUHAKUBMORD-IJDCCNJMSA-N	C20H18O5	InChI=1S/C20H18O5/c1-12(21)8-9-14-18(24-2)11-16(23)19-15(22)10-17(25-20(14)19)13-6-4-3-5-7-13/h3-9,11,17,23H,10H2,1-2H3/b9-8+/t17-/m0/s1	338.35390	COc1cc(O)c2C(=O)C[C@H](Oc2c1\\C=C\\C(C)=O)c1ccccc1		chebi:51867	chebi:76224	chebi:38738	chebi:51689	chebi:38748		pmid	14510590;	;formula	C20H18O5
chebi:88277				alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-Neu5Ac-(2->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		(Gal)2 (Glc)1 (GlcNAc)1 (Neu5Ac)2 (Cer)1	alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-N-acetylneuraminosyl-(2->6)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-Cer	DSLc4	1598.620	disialyl Lc4Cer	Disialosyl Lc4Cer	alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->6)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	IV3NeuAc,III6NeuAc-Lc4Cer	[C@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C(O)=O)CO)O[C@@H]3[C@H]([C@H](O[C@@H]4[C@H]([C@H](O[C@@H]5[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]5O)O)CO)O[C@@H]([C@@H]4O)CO)O)O[C@H](CO[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C(O)=O)[C@H]3O)NC(C)=O	C67H113N4O39R		chebi:36543		kegg	G00190;	;formula	C67H113N4O39R
chebi:129770				LSM-41321		388.913	JAGIWDBBTZXSHW-YOFSQIOKSA-N	C20H21ClN2O2S	CC=CC1=CC=C(C=C1)C2[C@H]3CNC[C@@H]2N3S(=O)(=O)C4=CC=C(C=C4)Cl	InChI=1S/C20H21ClN2O2S/c1-2-3-14-4-6-15(7-5-14)20-18-12-22-13-19(20)23(18)26(24,25)17-10-8-16(21)9-11-17/h2-11,18-20,22H,12-13H2,1H3/t18-,19+,20?				lincs	LSM-41321;	;formula	C20H21ClN2O2S
chebi:105922				4-(1-imidazolyl)-3,5-dinitrobenzoic acid methyl ester		COC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])N2C=CN=C2)[N+](=O)[O-]	292.205	C11H8N4O6	InChI=1S/C11H8N4O6/c1-21-11(16)7-4-8(14(17)18)10(9(5-7)15(19)20)13-3-2-12-6-13/h2-6H,1H3	SDDIPIYYPSFJAV-UHFFFAOYSA-N		chebi:25553		lincs	LSM-17283;	;formula	C11H8N4O6
chebi:120766				7-(methoxymethyl)-3-(2-methoxyphenyl)-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one		COCC1=CC(=O)N2C(=NNC2=N1)C3=CC=CC=C3OC	InChI=1S/C14H14N4O3/c1-20-8-9-7-12(19)18-13(16-17-14(18)15-9)10-5-3-4-6-11(10)21-2/h3-7H,8H2,1-2H3,(H,15,17)	QBHAYGVGPIOFPZ-UHFFFAOYSA-N	286.287	C14H14N4O3				lincs	LSM-32208;	;formula	C14H14N4O3
chebi:123577				1-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-propan-2-ylurea		339.431	CC(C)NC(=O)N[C@@H]1C=C[C@@H](O[C@@H]1CO)CC(=O)N2CCCCC2	BEBDRHVABAQOSM-RBSFLKMASA-N	InChI=1S/C17H29N3O4/c1-12(2)18-17(23)19-14-7-6-13(24-15(14)11-21)10-16(22)20-8-4-3-5-9-20/h6-7,12-15,21H,3-5,8-11H2,1-2H3,(H2,18,19,23)/t13-,14-,15-/m1/s1	C17H29N3O4				lincs	LSM-35019;	;formula	C17H29N3O4
chebi:55467				dalpatein beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside		dalpatein beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside	C29H32O16	636.55480	6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl 3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranosyl-(1->2)-beta-D-glucopyranoside	COc1cc2c(cc1O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)occ(-c1cc3OCOc3cc1OC)c2=O	KAZTVTFKDLJVBH-PNJBZCJOSA-N	6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-beta-D-glucopyranoside	InChI=1S/C29H32O16/c1-37-15-5-19-18(42-11-43-19)3-12(15)14-7-39-16-6-20(17(38-2)4-13(16)22(14)31)44-27-25(34)24(33)23(32)21(45-27)8-40-28-26(35)29(36,9-30)10-41-28/h3-7,21,23-28,30,32-36H,8-11H2,1-2H3/t21-,23-,24+,25-,26+,27-,28-,29-/m1/s1		chebi:55464		formula	C29H32O16
chebi:109198				N-(3-chlorophenyl)-2-cyano-3-(3-pyridinyl)-2-propenamide		InChI=1S/C15H10ClN3O/c16-13-4-1-5-14(8-13)19-15(20)12(9-17)7-11-3-2-6-18-10-11/h1-8,10H,(H,19,20)	C15H10ClN3O	CXDFAGGCALQOEA-UHFFFAOYSA-N	C1=CC(=CC(=C1)Cl)NC(=O)C(=CC2=CN=CC=C2)C#N	283.713		chebi:13248		lincs	LSM-20595;	;formula	C15H10ClN3O
chebi:130768				(2R,3S)-8-(2-benzofuranyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		567.600	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC4=CC=CC=C4O3)O[C@H]1CN(C)CC5=CC(=CC=C5)C(F)(F)F)[C@H](C)CO	C31H32F3N3O4	HAQSRQBHUMPZSN-BCDQWZCSSA-N	InChI=1S/C31H32F3N3O4/c1-19-15-37(20(2)18-38)30(39)25-12-23(27-13-22-8-4-5-10-26(22)40-27)14-35-29(25)41-28(19)17-36(3)16-21-7-6-9-24(11-21)31(32,33)34/h4-14,19-20,28,38H,15-18H2,1-3H3/t19-,20+,28-/m0/s1				lincs	LSM-42317;	;formula	C31H32F3N3O4
chebi:62430				alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate		alpha-D-rhamnopyranosyl-(1->3)-alpha-D-rhamnopyranosyl-(1->2)-alpha-D-rhamnopyranosyl-(1->4)-2-acetamido-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose	alpha-D-Rha-(1->3)-alpha-D-Rha-(1->2)-alpha-D-Rha-(1->4)-D-GlcNAc undecaprenyl diphosphate	C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](C)O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]3O[C@@H]3[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	1568.87840	alpha-D-Rhap-(1->3)-alpha-D-Rhap-(1->2)-alpha-D-Rhap-(1->4)-D-GlcpNAc undecaprenyl diphosphate	InChI=1S/C81H135NO24P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-107(93,94)106-108(95,96)105-78-66(82-64(16)84)70(88)75(65(49-83)101-78)102-81-77(72(90)68(86)62(14)100-81)104-80-74(92)76(69(87)63(15)99-80)103-79-73(91)71(89)67(85)61(13)98-79/h27,29,31,33,35,37,39,41,43,45,47,61-63,65-81,83,85-92H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,82,84)(H,93,94)(H,95,96)/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,62-,63-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75-,76+,77+,78?,79-,80-,81-/m1/s1	6-deoxy-alpha-D-mannopyranosyl-(1->3)-6-deoxy-alpha-D-mannopyranosyl-(1->2)-6-deoxy-alpha-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-D-glucopyranose	C81H135NO24P2	KKQRBXXUTZUYJO-ISYBSGIBSA-N		chebi:26186		formula	C81H135NO24P2
chebi:121936				N4-(3-chlorophenyl)-6-methyl-N2-(phenylmethyl)pyrimidine-2,4-diamine		CC1=CC(=NC(=N1)NCC2=CC=CC=C2)NC3=CC(=CC=C3)Cl	RBCZUNWZGJFAEC-UHFFFAOYSA-N	324.808	InChI=1S/C18H17ClN4/c1-13-10-17(22-16-9-5-8-15(19)11-16)23-18(21-13)20-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H2,20,21,22,23)	C18H17ClN4		chebi:18000		lincs	LSM-33379;	;formula	C18H17ClN4
chebi:91986				2,2-diphenylacetic acid (1-ethyl-3-piperidinyl) ester		CCN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3	KTHVBAZBLKXIHZ-UHFFFAOYSA-N	InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3	323.429	C21H25NO2				lincs	LSM-1951;	;formula	C21H25NO2
chebi:70251				Cimiracemoside K		WUUHXBURWLJGRL-YAHOGZEUSA-N	[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)[C@@H](C[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@H]1C(C)=C)O2)OC(C)=O	InChI=1S/C37H56O10/c1-17(2)28-21-13-18(3)29-34(8)25(44-19(4)38)14-36-16-35(36)12-11-24(45-30-27(41)26(40)20(39)15-43-30)32(5,6)22(35)9-10-23(36)33(34,7)31(42)37(29,46-21)47-28/h18,20-31,39-42H,1,9-16H2,2-8H3/t18-,20-,21-,22+,23+,24+,25-,26+,27-,28+,29-,30+,31-,33-,34-,35-,36+,37+/m1/s1	C37H56O10	660.83450				pmid	21082802;	;formula	C37H56O10
chebi:85040				(3R)-3,6-diaminohexanoic acid		C6H14N2O2	QKEWQOJCHPFEAF-RXMQYKEDSA-N	146.18760	NCCC[C@@H](N)CC(O)=O	(3R)-3,6-diaminohexanoic acid	InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1	D-beta-lysine		chebi:33706	chebi:35987		reaxys	4781450;	;pmid	1490884	1473996;	;formula	C6H14N2O2;	;metacyc	CPD0-1032
chebi:119738				N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide		RQONCHIHFCKYAZ-YZIHRLCOSA-N	C28H35N3O6S	InChI=1S/C28H35N3O6S/c1-20-17-31(21(2)19-32)38(34,35)27-7-6-23(5-4-22-8-12-29-13-9-22)16-25(27)37-26(20)18-30(3)28(33)24-10-14-36-15-11-24/h6-9,12-13,16,20-21,24,26,32H,10-11,14-15,17-19H2,1-3H3/t20-,21+,26-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	541.661		chebi:35618		lincs	LSM-31182;	;formula	C28H35N3O6S
chebi:25516				nickel cation		nickel cation	Ni	Ni cation	nickel cations				formula	Ni
chebi:425902				propiophenone		C9H10O	1-Phenyl-propan-1-one	InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3	KRIOVPPHQSLHCZ-UHFFFAOYSA-N	1-phenylpropan-1-one	Propionphenone	1-Phenyl-1-propanone	Propionylbenzene	Ethyl phenyl ketone	Phenyl ethyl ketone	134.17510	CCC(=O)c1ccccc1		chebi:76224	chebi:26292		wikipedia	Propiophenone;	;cas	93-55-0;	;pdbechem	I1E;	;hmdb	HMDB32623;	;formula	C9H10O;	;beilstein	606215;	;patent	CN101759540;	;pmid	24302226;	;reaxys	606215
chebi:124906				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide		GZDKJNQYYSUZFY-DEYYWGMASA-N	453.554	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	InChI=1S/C21H31N3O6S/c1-13-10-24(14(2)12-25)21(27)16-6-5-7-17(22-20(26)15-8-9-15)19(16)30-18(13)11-23(3)31(4,28)29/h5-7,13-15,18,25H,8-12H2,1-4H3,(H,22,26)/t13-,14-,18-/m0/s1	C21H31N3O6S				lincs	LSM-36348;	;formula	C21H31N3O6S
chebi:125425				3-amino-7-hydroxy-3,4-dihydro-1H-quinolin-2-one		178.188	MVKKHTOWVDIYTH-UHFFFAOYSA-N	C9H10N2O2	InChI=1S/C9H10N2O2/c10-7-3-5-1-2-6(12)4-8(5)11-9(7)13/h1-2,4,7,12H,3,10H2,(H,11,13)	C1C(C(=O)NC2=C1C=CC(=C2)O)N				lincs	LSM-36913;	;formula	C9H10N2O2
chebi:130522				1-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea		VBIHEYQLZSGFAG-TWUWCHPWSA-N	666.686	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	C31H34F4N4O6S	InChI=1S/C31H34F4N4O6S/c1-19-16-39(20(2)18-40)29(41)15-21-14-25(37-30(42)36-24-8-4-22(5-9-24)31(33,34)35)10-13-27(21)45-28(19)17-38(3)46(43,44)26-11-6-23(32)7-12-26/h4-14,19-20,28,40H,15-18H2,1-3H3,(H2,36,37,42)/t19-,20+,28+/m0/s1		chebi:35358		lincs	LSM-42071;	;formula	C31H34F4N4O6S
chebi:58709				UDP-4-deoxy-4-formamido-beta-L-arabinopyranose(2-)		QGYFHZBDXXNYAX-RTXATJJPSA-L	UDP-4-deoxy-4-formamido-beta-L-arabinose	C15H21N3O16P2	[H]C(=O)N[C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O	561.28530	uridine 5'-[3-(4-deoxy-4-formamido-beta-L-arabinopyranosyl) diphosphate]	InChI=1S/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/p-2/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1				formula	C15H21N3O16P2
chebi:3420				Carlina oxide		InChI=1S/C13H10O/c1-2-6-12(7-3-1)8-4-9-13-10-5-11-14-13/h1-3,5-7,10-11H,8H2	C(C#Cc1ccco1)c1ccccc1	182.218	ICRHFCVRNWSKQH-UHFFFAOYSA-N	C13H10O	Carlina oxide				cas	502-22-7;	;kegg	C08399;	;knapsack	C00001276;	;formula	C13H10O
chebi:96879				N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid phenyl ester		VVYGNONDBDDRFX-LVCYWYKZSA-N	459.540	InChI=1S/C23H33N5O5/c1-17-13-27(18(2)15-29)22(30)10-7-11-28-19(12-24-25-28)16-32-21(17)14-26(3)23(31)33-20-8-5-4-6-9-20/h4-6,8-9,12,17-18,21,29H,7,10-11,13-16H2,1-3H3/t17-,18+,21-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=CC=C3)[C@@H](C)CO	C23H33N5O5		chebi:24995		lincs	LSM-8258;	;formula	C23H33N5O5
chebi:33772				gluconic acid derivative		gluconic acid derivatives	gluconic acids		chebi:33752		
chebi:79812				6alpha-Fluoro-17-hydroxypregn-4-ene-3,20-dione acetate		CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O	ZPTTUFVORSZZFO-WXLIAARGSA-N	C23H31FO4	390.48820	InChI=1S/C23H31FO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3/t16-,17+,18+,20+,21-,22+,23+/m1/s1				kegg	C15310;	;formula	C23H31FO4
chebi:87535				chloroprallethrin		InChI=1S/C17H18Cl2O3/c1-5-6-10-9(2)13(8-12(10)20)22-16(21)15-11(7-14(18)19)17(15,3)4/h1,7,11,13,15H,6,8H2,2-4H3/t11-,13+,15+/m1/s1	(1S)-2-methyl-4-oxo-3-(prop-2-yn-1-yl)cyclopent-2-en-1-yl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate	C17H18Cl2O3	(1S)-2-methyl-4-oxo-3-prop-2-ynylcyclopent-2-enyl (1R,3S)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate	RQNZCZHWQZMZER-ZLDLUXBVSA-N	341.22900	CC1=C(CC#C)C(=O)C[C@@H]1OC(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C		chebi:50351	chebi:3992	chebi:51689	chebi:73477		cas	399572-87-3;	;pesticides	chloroprallethrin;	;reaxys	19055374;	;formula	C17H18Cl2O3
chebi:76875				tetramethoxyflavone		tetramethoxyflavones		chebi:25241		formula	
chebi:57825				L-lombricine dizwitterion		C6H15N4O6P	270.18030	(9S)-1-amino-9-azaniumyl-1-iminio-6-oxido-5,7-dioxa-2-aza-6-phosphadecan-10-oate 6-oxide	L-lombricine	GSDBGCKBBJVPNC-BYPYZUCNSA-N	InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1	NC(=[NH2+])NCCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O	L-lombricine zwitterion				formula	C6H15N4O6P
chebi:2361				abacavir sulfate		Abacavir sulfate	OS(O)(=O)=O.Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1.Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1	670.74460	2C14H18N6O.H2O4S	WMHSRBZIJNQHKT-FFKFEZPRSA-N	bis({(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol) sulfate	InChI=1S/2C14H18N6O.H2O4S/c2*15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;1-5(2,3)4/h2*1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);(H2,1,2,3,4)/t2*8-,10+;/m11./s1				cas	188062-50-2;	;patent	WO2004089952	JP2010189419	AU2003242983;	;kegg	D00891;	;pmid	24751900	11366289	21648134	23264939	20575592	17541065	11082806;	;formula	2C14H18N6O.H2O4S
chebi:48933				piperitone		152.23340	6-Isopropyl-3-methylcyclohex-2-enone	p-Menth-1-en-3-one	YSTPAHQEHQSRJD-UHFFFAOYSA-N	3-methyl-6-(1-methylethyl)-2-cyclohexen-1-one	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3	CC(C)C1CCC(C)=CC1=O	3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one	3-Carvomenthenone	C10H16O		chebi:36130		wikipedia	Piperitone;	;beilstein	1907772;	;hmdb	HMDB34975;	;formula	C10H16O;	;cas	89-81-6;	;patent	US2972632;	;reaxys	1907772;	;pmid	23564737	17987504
chebi:35744				carbocyclic fatty acid		carbocyclic fatty acids		chebi:59238		
chebi:3363				canthin-6-one		InChI=1S/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H	Canthin-6-one	220.22610	6H-indolo[3,2,1-de][1,5]naphthyridin-6-one	6H-Indolo(3,2,1-de)(1,5)naphthyridin-6-one	O=c1ccc2nccc3c4ccccc4n1c23	ZERVJPYNQLONEK-UHFFFAOYSA-N	C14H8N2O		chebi:51689		kegg	C09098;	;formula	C14H8N2O;	;cas	479-43-6;	;patent	US2011059977;	;pmid	21134431	19325221	21236329;	;knapsack	C00001701;	;reaxys	181378
chebi:127276				(6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C13H15BrN2O2/c14-9-3-1-8(2-4-9)13-10-5-15-6-12(18)16(10)11(13)7-17/h1-4,10-11,13,15,17H,5-7H2/t10-,11-,13+/m1/s1	CPZPDKPINUWRBY-WZRBSPASSA-N	C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br	311.174	C13H15BrN2O2				lincs	LSM-38836;	;formula	C13H15BrN2O2
chebi:114595				2-(4-ethoxyphenyl)-5-[1-[(2-methylpropan-2-yl)oxy-oxomethyl]-4-piperidinyl]-6-pyrazolo[1,5-a]pyrimidinecarboxylic acid		InChI=1S/C25H30N4O5/c1-5-33-18-8-6-16(7-9-18)20-14-21-26-22(19(23(30)31)15-29(21)27-20)17-10-12-28(13-11-17)24(32)34-25(2,3)4/h6-9,14-15,17H,5,10-13H2,1-4H3,(H,30,31)	CCOC1=CC=C(C=C1)C2=NN3C=C(C(=NC3=C2)C4CCN(CC4)C(=O)OC(C)(C)C)C(=O)O	ZFQFJBZVTBQNFP-UHFFFAOYSA-N	C25H30N4O5	466.530				lincs	LSM-26057;	;formula	C25H30N4O5
chebi:51923				calcium crimson		IDMLRIMDYVWWRJ-UHFFFAOYSA-N	InChI=1S/C65H69N5O24S2/c1-39(71)86-35-90-57(75)31-69(32-58(76)91-36-87-40(2)72)52-15-5-6-16-54(52)84-25-26-85-55-29-45(17-20-53(55)70(33-59(77)92-37-88-41(3)73)34-60(78)93-38-89-42(4)74)66-95(79,80)46-18-19-47(56(30-46)96(81,82)83)61-50-27-43-11-7-21-67-23-9-13-48(62(43)67)64(50)94-65-49-14-10-24-68-22-8-12-44(63(49)68)28-51(61)65/h5-6,15-20,27-30,66H,7-14,21-26,31-38H2,1-4H3	CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1cc(NS(=O)(=O)c2ccc(c(c2)S([O-])(=O)=O)C2=c3cc4CCC[N+]5=c4c(CCC5)c3Oc3c4CCCN5CCCc(cc23)c45)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O	C65H69N5O24S2	5-{[4-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)-3-{2-[2-(bis{2-[(acetyloxy)methoxy]-2-oxoethyl}amino)phenoxy]ethoxy}phenyl]sulfamoyl}-2-(2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate	1368.39200		chebi:35358		cas	138067-54-6;	;formula	C65H69N5O24S2
chebi:126372				(6R,7S,8R)-N-(3-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		C25H26FN3O3	435.492	CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC(=CC=C4)F	InChI=1S/C25H26FN3O3/c1-2-3-4-6-17-9-11-18(12-10-17)24-21-14-28(15-23(31)29(21)22(24)16-30)25(32)27-20-8-5-7-19(26)13-20/h5,7-13,21-22,24,30H,2-3,14-16H2,1H3,(H,27,32)/t21-,22-,24-/m0/s1	UCBYLLYLADIOJP-FIXSFTCYSA-N				lincs	LSM-37937;	;formula	C25H26FN3O3
chebi:106461				(5R,6S,9S)-14-(benzenesulfonamido)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide		C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C	InChI=1S/C27H38N4O6S/c1-18(2)28-27(33)31-15-19(3)25(36-6)16-30(5)26(32)23-13-12-21(14-24(23)37-17-20(31)4)29-38(34,35)22-10-8-7-9-11-22/h7-14,18-20,25,29H,15-17H2,1-6H3,(H,28,33)/t19-,20-,25-/m0/s1	VGEAOMRMXWKHAS-RLSLOFABSA-N	546.681	C27H38N4O6S		chebi:24995		lincs	LSM-17820;	;formula	C27H38N4O6S
chebi:90259				4-nitrophenyl beta-D-glucoside		4-Nitrophenyl beta-D-glucoside	p-nitrophenyl beta-D-glucoside	4-Nitrophenyl beta-D-glucopyranoside	InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m1/s1	C12H15NO8	IFBHRQDFSNCLOZ-RMPHRYRLSA-N	301.250	1-O-p-Nitrophenyl-D-glucose	4-nitrophenyl beta-D-glucopyranoside	O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC=2C=CC(=CC2)[N+]([O-])=O)O)O)O)CO	p-Nitrophenyl-beta-glucoside		chebi:22798		cas	2492-87-7;	;reaxys	92211;	;formula	C12H15NO8;	;pmid	23201198	9255974
chebi:15389		chebi:133	chebi:18497	chebi:10769		(-)-trans-carveol		152.23344	(-)-trans-Carveol	(1S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol	BAVONGHXFVOKBV-ZJUUUORDSA-N	(-)-(4R,6S)-trans-carveol	C10H16O	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m1/s1	CC(=C)[C@@H]1CC=C(C)[C@@H](O)C1	(4R,6S)-p-mentha-1,8-dien-6-ol	(1S,5R)-carveol		chebi:23046		um-bbd_compid	c0628;	;cas	2102-58-1;	;kegg	C00964;	;formula	C10H16O;	;lipid_maps_instance	LMPR0102090005;	;beilstein	2206715;	;knapsack	C00000814
chebi:129033				[(1R)-1'-[(2-fluorophenyl)methyl]-7-methoxy-9-methyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](NCC34CCN(CC4)CC5=CC=CC=C5F)CO	C25H30FN3O2	423.524	MHVUCJBQMPKDOC-NRFANRHFSA-N	InChI=1S/C25H30FN3O2/c1-28-22-13-18(31-2)7-8-19(22)23-24(28)21(15-30)27-16-25(23)9-11-29(12-10-25)14-17-5-3-4-6-20(17)26/h3-8,13,21,27,30H,9-12,14-16H2,1-2H3/t21-/m0/s1				lincs	LSM-40585;	;formula	C25H30FN3O2
chebi:105361				2-[ethyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]-N-[4-(4-morpholinyl)phenyl]acetamide		CCN(CC1=NC(=O)C2=CC=CC=C2N1)CC(=O)NC3=CC=C(C=C3)N4CCOCC4	421.493	C23H27N5O3	InChI=1S/C23H27N5O3/c1-2-27(15-21-25-20-6-4-3-5-19(20)23(30)26-21)16-22(29)24-17-7-9-18(10-8-17)28-11-13-31-14-12-28/h3-10H,2,11-16H2,1H3,(H,24,29)(H,25,26,30)	DZWLZPWRNXQUGF-UHFFFAOYSA-N				lincs	LSM-16724;	;formula	C23H27N5O3
chebi:48025				3',5'-dihydroxyflavanone		3',5'-dihydroxyflavanones	a 3',5'-dihydroxyflavanone		chebi:48024	chebi:38749		formula	
chebi:58805				c-di-GMP(2-)		cyclic di-3',5'-guanylate dianion	cyclic di-3',5'-guanylate	688.39480	C20H22N10O14P2	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O	PKFDLKSEZWEFGL-MHARETSRSA-L	InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/p-2/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1				beilstein	9981635;	;formula	C20H22N10O14P2
chebi:60587				alpha-D-Kdo-4P-O(CH2)3S(CH2)2NH(polyacrylamide) macromolecule		(C19H33N2O13PS)n	alpha-D-Kdo-4P-O(CH2)3C(CH2)2NHPA	alpha-D-Kdo-4P-O(CH2)3S(CH2)2NH(polyacrylamide)	alpha-D-Kdo-4P-PA		chebi:63436	chebi:33575		pmid	9044290;	;formula	(C19H33N2O13PS)n
chebi:62938				hepoxilin anion		hepoxilin anions	hepoxilin(1-)		chebi:59203	chebi:57560		
chebi:7934		chebi:44703		paromomycin		Zygomycin A1	NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	neomycin E	hydroxymycin	Neomycin E	R 400	aminosidine	UOZODPSAJZTQNH-LSWIJEOBSA-N	paromomicina	PAROMOMYCIN	Paromomycin	paromomycine	Aminosidin	(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside	paucimycinum	paucimycin	R-400	C23H45N5O14	Monomycin A	Catenulin	paromomycinum	paromomycin	Hydroxymycin	InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1	estomycin	615.62850	crestomycin	Paromomycin I				pdbechem	PAR;	;kegg	D07467	C00832;	;formula	C23H45N5O14	615.62850;	;drugbank	DB01421;	;cas	7542-37-2;	;patent	US2916485	US2895876;	;pmid	18447603	18947845	8036682;	;reaxys	72285
chebi:117612				N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		InChI=1S/C30H45N3O6S/c1-21-10-13-26(14-11-21)40(36,37)31-25-12-15-28-27(17-25)30(35)33(23(3)20-34)18-22(2)29(19-32(5)6)38-16-8-7-9-24(4)39-28/h10-15,17,22-24,29,31,34H,7-9,16,18-20H2,1-6H3/t22-,23+,24-,29+/m1/s1	C30H45N3O6S	PRCUBQSECBZBSK-HZTMJRFTSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)C	575.762		chebi:24995		lincs	LSM-29061;	;formula	C30H45N3O6S
chebi:10702				(1R,2R)-cyclohexa-3,5-diene-1,2-diol		C6H8O2	trans-1,2-Dihydrobenzene-1,2-diol	(1R,2R)-cyclohexa-3,5-diene-1,2-diol	YDRSQRPHLBEPTP-PHDIDXHHSA-N	InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m1/s1	112.12652	O[C@@H]1C=CC=C[C@H]1O		chebi:16740		beilstein	4658201	1928465;	;kegg	C04221;	;formula	C6H8O2
chebi:102189				(2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-1-[oxo(2-pyrazinyl)methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester		476.482	COC1=CC=CC=C1C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4C(=O)C5=NC=CN=C5)C(=O)OC)CO	InChI=1S/C25H24N4O6/c1-34-20-6-4-3-5-14(20)15-7-8-19-21-16(12-28(19)23(15)31)17(13-30)22(25(33)35-2)29(21)24(32)18-11-26-9-10-27-18/h3-11,16-17,21-22,30H,12-13H2,1-2H3/t16-,17-,21+,22-/m1/s1	PJQVGEWXXVLMPO-FTIBCMOBSA-N	C25H24N4O6		chebi:51569		lincs	LSM-13547;	;formula	C25H24N4O6
chebi:73942				benzenesulfonic acids		benzenesulfonic acids		chebi:33555		
chebi:112930				N,N-diethyl-2-[[4-ethyl-5-(3-oxo-2-naphthalenylidene)-1H-1,2,4-triazol-3-yl]thio]acetamide		384.497	GJEWACPPAKBMAS-UHFFFAOYSA-N	CCN1C(=C2C=C3C=CC=CC3=CC2=O)NN=C1SCC(=O)N(CC)CC	InChI=1S/C20H24N4O2S/c1-4-23(5-2)18(26)13-27-20-22-21-19(24(20)6-3)16-11-14-9-7-8-10-15(14)12-17(16)25/h7-12,21H,4-6,13H2,1-3H3	C20H24N4O2S				lincs	LSM-24340;	;formula	C20H24N4O2S
chebi:108205				4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-oxoethyl]amino]benzoic acid ethyl ester		SKOUVYWQSUAILS-UHFFFAOYSA-N	InChI=1S/C19H19NO5/c1-2-23-19(22)13-7-9-14(10-8-13)20-18(21)11-15-12-24-16-5-3-4-6-17(16)25-15/h3-10,15H,2,11-12H2,1H3,(H,20,21)	C19H19NO5	CCOC(=O)C1=CC=C(C=C1)NC(=O)CC2COC3=CC=CC=C3O2	341.359		chebi:48470		lincs	LSM-19582;	;formula	C19H19NO5
chebi:71500				cyclic di-AMP(2-)		656.39600	3',5'-cyclic di-AMP(2-)	InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/p-2/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1	cyclic di-3',5'-guanylate(2-)	C20H22N10O12P2	Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c(N)ncnc12	PDXMFTWFFKBFIN-XPWFQUROSA-L	c-di-AMP				formula	C20H22N10O12P2
chebi:9196				Songorine		CBOSLVQFGANWTL-QRRROUAOSA-N	InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12?,13-,15+,16+,17-,18?,19+,20-,21-,22-/m0/s1	CCN1C[C@]2(C)CC[C@H](O)[C@]34C1[C@H](C[C@H]23)[C@]12CC(C(=C)[C@H]1O)C(=O)C[C@@H]42	357.487	Napellonine	C22H31NO3	Songorine	Zongorine				cas	509-24-0;	;kegg	C08707;	;knapsack	C00001663	C00024934;	;formula	C22H31NO3
chebi:125640				(2R,3R,4S,5R)-2-(6-amino-2-chloro-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol		C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2N)Cl	301.687	BIXYYZIIJIXVFW-UUOKFMHZSA-N	C10H12ClN5O4	InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1		chebi:26394		lincs	LSM-37201;	;formula	C10H12ClN5O4
chebi:128405				(6S,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-(1-oxo-2-phenylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		QLTLHCXYXFRUOC-JQYIIUTOSA-N	416.513	InChI=1S/C26H28N2O3/c1-18(2)8-9-19-10-12-21(13-11-19)26-22-15-27(16-25(31)28(22)23(26)17-29)24(30)14-20-6-4-3-5-7-20/h3-7,10-13,18,22-23,26,29H,14-17H2,1-2H3/t22-,23-,26-/m1/s1	C26H28N2O3	CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)CC4=CC=CC=C4				lincs	LSM-39960;	;formula	C26H28N2O3
chebi:104721				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,3,5-trimethyl-4-isoxazolesulfonamide		PQVSIMSGGSSCRI-ZZWZOVRCSA-N	594.765	C29H46N4O7S	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=C(ON=C3C)C	InChI=1S/C29H46N4O7S/c1-19-16-33(20(2)18-34)29(35)25-15-24(31(6)7)12-13-26(25)39-21(3)11-9-10-14-38-27(19)17-32(8)41(36,37)28-22(4)30-40-23(28)5/h12-13,15,19-21,27,34H,9-11,14,16-18H2,1-8H3/t19-,20+,21-,27+/m0/s1		chebi:24995		lincs	LSM-16084;	;formula	C29H46N4O7S
chebi:80529				isohemiphloin		C21H22O10	8-C-Glucosylnaringenin	InChI=1S/C21H22O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-5,13-14,17-19,21-25,27-29H,6-7H2/t13-,14+,17+,18-,19+,21-/m0/s1	(S)-8-beta-D-glucopyranosyl-4',5,7-trihydroxyflavanone	434.39340	VPQWOQSQAVBHEV-VHLXACGYSA-N	(1S)-1,5-anhydro-1-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]-D-glucitol	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1		chebi:38739		kegg	C16492;	;formula	C21H22O10;	;lipid_maps_instance	LMPK12140224;	;reaxys	23194299;	;knapsack	C00006092;	;pmid	21049615
chebi:99765				2-[(1S,3S,4aR,9aS)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(1S)-1-phenylethyl]acetamide		InChI=1S/C29H37N3O5/c1-18(19-8-4-2-5-9-19)30-27(34)16-22-15-24-23-14-21(32-29(35)31-20-10-6-3-7-11-20)12-13-25(23)37-28(24)26(17-33)36-22/h2,4-5,8-9,12-14,18,20,22,24,26,28,33H,3,6-7,10-11,15-17H2,1H3,(H,30,34)(H2,31,32,35)/t18-,22-,24+,26-,28-/m0/s1	C29H37N3O5	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCCC5	507.622	CGDALBMFLMENHX-KANRPKHKSA-N				lincs	LSM-11144;	;formula	C29H37N3O5
chebi:16592		chebi:11074	chebi:11059	chebi:18773	chebi:413		(S)-canadine		(13aS)-5,8,13,13a-Tetrahydro-9,10-dimethoxy-6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine	C20H21NO4	(S)-canadine	canadine l-form	(S)-Canadine	VZTUIEROBZXUFA-INIZCTEOSA-N	339.38508	InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1	(13aS)-9,10-dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline	(S)-Tetrahydroberberine	[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc3OCOc3cc21		chebi:22998		cas	5096-57-1;	;kegg	C03329;	;formula	C20H21NO4;	;beilstein	96684;	;reaxys	96684;	;knapsack	C00028005;	;pmid	21661731
chebi:32557				D-lysinium(1+)		(2R)-2,6-diammoniohexanoate	InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m1/s1	[NH3+]CCCC[C@@H]([NH3+])C([O-])=O	KDXKERNSBIXSRK-RXMQYKEDSA-O	D-lysinium(1+)	147.19558	D-lysinium	C6H15N2O2	D-lysine	D-lysine monocation		chebi:32564		formula	C6H15N2O2
chebi:534				1,4-bis(2-ethylhexyl) sulfosuccinate		C20H38O7S	Ethanone, 1-(2-methylphenyl)- (9CI)	O-Methyl acetophenone	O-Methylacetophenone	CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(O)(=O)=O	Docusate hydrogen	Acetophenone, 2'-methyl- (8CI)	Methyl O-tolyl ketone	2'-Methylacetophenone	O-Acetyltoluene	1-(2-Tolyl)ethanone	422.578	1,4-bis(2-ethylhexoxy)-1,4-dioxo-2-butanesulfonic acid	2'-Methylacetylphenone	2'-Methyl-Acetophenone	1,4-bis(2-ethylhexoxy)-1,4-diketo-butane-2-sulfonic acid	1,4-bis(2-ethylhexoxy)-1,4-bis(oxidanylidene)butane-2-sulfonic acid	2-Acetyltoluene	InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)	1,4-bis(2-ethylhexoxy)-1,4-dioxo-butane-2-sulfonic acid	1-(Methylphenyl)-Ethanone	1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid	1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonic acid	HNSDLXPSAYFUHK-UHFFFAOYSA-N	1,4-Bis(2-ethylhexyl) sulfosuccinate	1-(2-Methylphenyl)ethanone	1-(Methylphenyl)ethan-1-one	1-(2-Methylphenyl)-Ethanone		chebi:36181	chebi:47901		cas	577-16-2	10041-19-7;	;kegg	C07874;	;hmdb	HMDB32386;	;pmid	19167006;	;formula	C20H38O7S
chebi:48997				hexaaquairon		FeH12O6	hexaaquairon				formula	FeH12O6
chebi:71520				paxanthonin		2-[(1S,4S)-2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl]-1,3,6-trihydroxy-5-methoxy-9H-xanthen-9-one	[H][C@@]1(C[C@]([H])(c2c(O)cc3oc4c(OC)c(O)ccc4c(=O)c3c2O)C(C)(C)C1)C(C)=C	410.45960	InChI=1S/C24H26O6/c1-11(2)12-8-14(24(3,4)10-12)18-16(26)9-17-19(21(18)28)20(27)13-6-7-15(25)23(29-5)22(13)30-17/h6-7,9,12,14,25-26,28H,1,8,10H2,2-5H3/t12-,14+/m0/s1	GYBUSKWANOPNPI-GXTWGEPZSA-N	C24H26O6		chebi:35618	chebi:51149		pmid	15715262	19062051;	;formula	C24H26O6;	;reaxys	7394169
chebi:101591				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-[[oxo-(propan-2-ylamino)methyl]amino]ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide		InChI=1S/C20H38N4O4/c1-15(2)22-20(27)21-10-8-16-6-7-17(18(14-25)28-16)23-19(26)9-13-24-11-4-3-5-12-24/h15-18,25H,3-14H2,1-2H3,(H,23,26)(H2,21,22,27)/t16-,17+,18+/m1/s1	JVYCUASVIANWPE-SQNIBIBYSA-N	398.541	CC(C)NC(=O)NCC[C@H]1CC[C@@H]([C@@H](O1)CO)NC(=O)CCN2CCCCC2	C20H38N4O4				lincs	LSM-12954;	;formula	C20H38N4O4
chebi:81833				trifloxystrobin		C20H19F3N2O4	methyl (E)-methoxyimino-{(E)-alpha-[1-(alpha,alpha,alpha-trifluoro-m-tolyl)ethylideneaminooxy]-o-tolyl}acetate	CO\\N=C(\\C(=O)OC)c1ccccc1CO\\N=C(/C)c1cccc(c1)C(F)(F)F	408.37110	methyl (2E)-(methoxyimino)[2-({[(E)-{1-[3-(trifluoromethyl)phenyl]ethylidene}amino]oxy}methyl)phenyl]acetate	CGA 279202	Methyl methoxyimino(alpha-(1-(alpha,alpha,alpha-trifluoro-3-tolyl)ethylideneaminooxy)-2-tolyl)acetate	InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+	methyl (alphaE)-alpha-(methoxyimino)-2-[[[[(1E)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxy]methyl]benzeneacetate	ONCZDRURRATYFI-TVJDWZFNSA-N		chebi:25248	chebi:36816		pesticides	trifloxystrobin;	;kegg	C18562;	;formula	C20H19F3N2O4;	;cas	141517-21-7;	;pmid	24762415	24444931	24376129	23710563	24624954	24813986	24737683	25158269	25240160	25086714	23452212	24874355	23545189	23554042	24328546;	;reaxys	8511187
chebi:101019				LSM-12392		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CO	VGVIGMMHZQAXDN-IMWIBFENSA-N	C27H33F3N2O4	506.558	InChI=1S/C27H33F3N2O4/c1-18-14-32(19(2)16-33)26(35)23-11-7-6-10-22(23)21-9-5-4-8-20(21)17-36-24(18)15-31(3)25(34)12-13-27(28,29)30/h4-11,18-19,24,33H,12-17H2,1-3H3/t18-,19+,24+/m1/s1		chebi:29348		lincs	LSM-12392;	;formula	C27H33F3N2O4
chebi:114977				N-(1,3-benzodioxol-5-yl)-2-(5-methyl-2-furanyl)-3-imidazo[1,2-a]pyrazinamine		C18H14N4O3	OZYLJAIYPGSIHE-UHFFFAOYSA-N	InChI=1S/C18H14N4O3/c1-11-2-4-14(25-11)17-18(22-7-6-19-9-16(22)21-17)20-12-3-5-13-15(8-12)24-10-23-13/h2-9,20H,10H2,1H3	334.329	CC1=CC=C(O1)C2=C(N3C=CN=CC3=N2)NC4=CC5=C(C=C4)OCO5				lincs	LSM-26439;	;formula	C18H14N4O3
chebi:94439				7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide		C21H21ClN2O8	JHOHXJYRVSLQCB-UHFFFAOYSA-N	464.854	InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,10,13-15,25-26,32H,5H2,1-2H3,(H2,23,31)	CN(C)C1C2CC3C(C(=O)C4=C(C=CC(=C4C3O)Cl)O)C(=O)C2(C(=O)C(C1=O)C(=O)N)O				lincs	LSM-5142;	;formula	C21H21ClN2O8
chebi:118028				1-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]-3-(4-methoxyphenyl)urea		YPLZJHKSEUDEKT-RCZSKKKRSA-N	452.507	COC1=CC=C(C=C1)NC(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCN3C=C(N=N3)C4=CC=CC=N4	InChI=1S/C23H28N6O4/c1-32-17-7-5-16(6-8-17)25-23(31)26-20-10-9-18(33-22(20)15-30)11-13-29-14-21(27-28-29)19-4-2-3-12-24-19/h2-8,12,14,18,20,22,30H,9-11,13,15H2,1H3,(H2,25,26,31)/t18-,20-,22+/m0/s1	C23H28N6O4				lincs	LSM-29477;	;formula	C23H28N6O4
chebi:133552				thiocyclam(1+)		C5H12NS3	182.354	DNVLJEWNNDHELH-UHFFFAOYSA-O	S1SSCC(C1)[NH+](C)C	thiocyclam cation	N,N-dimethyl-1,2,3-trithian-5-aminium	InChI=1S/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3/p+1				formula	C5H12NS3
chebi:85592		chebi:83649		N-hexadecenoylsphingosine-1-phosphocholine		sphingomyelin d18:1/16:1	N-hexadecenoylsphing-4-enine-1-phosphocholine	701.0122	SM d18:1/16:1	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	C39H77N2O6P		chebi:64587	chebi:17636		formula	701.0122	C39H77N2O6P
chebi:77512		chebi:34333		3-ethyltoluene		CCc1cccc(C)c1	m-Ethylmethylbenzene	120.19160	m-Ethyltoluene	ZLCSFXXPPANWQY-UHFFFAOYSA-N	m-Methylethylbenzene	1-Methyl-3-ethylbenzene	C9H12	InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3	1-ethyl-3-methylbenzene				cas	620-14-4;	;kegg	C14522;	;pmid	3711022	7216999;	;formula	C9H12
chebi:113287				N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide		GKHFKOWAUNRHGL-NNMXDRDESA-N	InChI=1S/C23H35N5O5S/c1-17-7-5-8-21(11-17)34(31,32)26(4)14-22-18(2)12-28(19(3)15-29)23(30)9-6-10-27-13-20(16-33-22)24-25-27/h5,7-8,11,13,18-19,22,29H,6,9-10,12,14-16H2,1-4H3/t18-,19+,22+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)N=N2)[C@H](C)CO	C23H35N5O5S	493.621		chebi:24995		lincs	LSM-24698;	;formula	C23H35N5O5S
chebi:75404				tyrphostin AG 1478		AG 1478	C16H14ClN3O2	315.755	InChI=1S/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)	tyrphostin AG-1478	N-(3-chlorophenyl)-6,7-dimethoxy-quinazolin-4-amine	C12=CC(=C(C=C1C(=NC=N2)NC=3C=CC=C(C3)Cl)OC)OC	GFNNBHLJANVSQV-UHFFFAOYSA-N	AG-1478		chebi:35618		lincs	LSM-1224;	;pdbechem	0TO;	;formula	C16H14ClN3O2;	;cas	170449-18-0;	;pmid	22646904	8752145	20008468;	;reaxys	7437034
chebi:118429				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[[1-oxo-3-(1-piperidinyl)propyl]amino]ethyl]-3-oxanyl]-4-oxanecarboxamide		RBLWVJQIFCDULU-ZCNNSNEGSA-N	C22H39N3O5	InChI=1S/C22H39N3O5/c26-16-20-19(24-22(28)17-8-14-29-15-9-17)5-4-18(30-20)6-10-23-21(27)7-13-25-11-2-1-3-12-25/h17-20,26H,1-16H2,(H,23,27)(H,24,28)/t18-,19+,20-/m0/s1	C1CCN(CC1)CCC(=O)NCC[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3CCOCC3	425.563				lincs	LSM-29878;	;formula	C22H39N3O5
chebi:62344				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->6)-[beta-D-GalpNAc-(1->3)]-D-GalpNAc		C34H58N2O28S	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@@H]2COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C34H58N2O28S/c1-8-17(41)22(46)25(49)32(57-8)64-29-24(48)19(43)12(5-38)60-34(29)62-27-14(7-56-65(52,53)54)61-31(15(21(27)45)35-9(2)39)55-6-13-20(44)28(16(30(51)58-13)36-10(3)40)63-33-26(50)23(47)18(42)11(4-37)59-33/h8,11-34,37-38,41-51H,4-7H2,1-3H3,(H,35,39)(H,36,40)(H,52,53,54)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21+,22+,23-,24-,25-,26+,27+,28+,29+,30?,31+,32-,33-,34-/m0/s1	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	CFPOLWWRURFPOA-PQEIWPTKSA-N	alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-beta-D-GlcNAc6S-(1->6)-[beta-D-Gal-(1->3)]-D-GalNAc	974.88600	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-6-O-sulfo-beta-D-glucosaminyl-(1->6)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosamine		chebi:37909		pmid	17381513;	;formula	C34H58N2O28S
chebi:110090				N-[[(2R,3S)-8-(3-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyrazinecarboxamide		500.550	FWSGSYZJGWMBSU-XFAGBWLFSA-N	InChI=1S/C27H28N6O4/c1-17-14-33(18(2)16-34)26(35)22-10-21(20-6-4-5-19(9-20)11-28)12-31-25(22)37-24(17)15-32(3)27(36)23-13-29-7-8-30-23/h4-10,12-13,17-18,24,34H,14-16H2,1-3H3/t17-,18-,24-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC(=C3)C#N)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO	C27H28N6O4				lincs	LSM-21517;	;formula	C27H28N6O4
chebi:32072				Pseudoecgonine		InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5?,6?,7-,8-/m0/s1	185.221	Pseudoecgonine	C9H15NO3	PHMBVCPLDPDESM-GHNGIAPOSA-N	CN1C2CCC1[C@@H]([C@@H](O)C2)C(O)=O				kegg	C12449;	;formula	C9H15NO3
chebi:133000				pregnenolone sulfate(1-)		InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/p-1/t15-,16-,17+,18-,19-,20-,21+/m0/s1	(3beta)-20-oxopregn-5-en-3-yl sulfate	C21H31O5S	DIJBBUIOWGGQOP-QGVNFLHTSA-M	20-oxopregn-5-en-3beta-yl sulfate	C1[C@@]2([C@]3(CC[C@]4(C)[C@@H](C(C)=O)CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS([O-])(=O)=O)[H])[H])[H])C	395.535		chebi:59696		reaxys	7195695;	;formula	C21H31O5S
chebi:116091				2-(2,6-dimethylphenoxy)-N-[(1-methyl-2-pyrrolyl)methylideneamino]acetamide		CC1=C(C(=CC=C1)C)OCC(=O)NN=CC2=CC=CN2C	DKRSBQYTZPNEQE-UHFFFAOYSA-N	C16H19N3O2	285.342	InChI=1S/C16H19N3O2/c1-12-6-4-7-13(2)16(12)21-11-15(20)18-17-10-14-8-5-9-19(14)3/h4-10H,11H2,1-3H3,(H,18,20)		chebi:35618		lincs	LSM-27547;	;formula	C16H19N3O2
chebi:113000				5-[(2-chlorophenyl)thio]-3-(4-methylphenyl)-1,2,4-triazine-6-carboxylic acid ethyl ester		385.869	InChI=1S/C19H16ClN3O2S/c1-3-25-19(24)16-18(26-15-7-5-4-6-14(15)20)21-17(23-22-16)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3	XPSUDEBHSZFILW-UHFFFAOYSA-N	CCOC(=O)C1=C(N=C(N=N1)C2=CC=C(C=C2)C)SC3=CC=CC=C3Cl	C19H16ClN3O2S		chebi:35683		lincs	LSM-24410;	;formula	C19H16ClN3O2S
chebi:106123				(2S)-2-[(4S,5R)-8-bromo-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CNC)[C@@H](C)CO	C15H23BrN2O4S	InChI=1S/C15H23BrN2O4S/c1-10-8-18(11(2)9-19)23(20,21)15-5-4-12(16)6-13(15)22-14(10)7-17-3/h4-6,10-11,14,17,19H,7-9H2,1-3H3/t10-,11-,14-/m0/s1	JDNCUSTXITVPAM-MJVIPROJSA-N	407.324		chebi:35618		lincs	LSM-17484;	;formula	C15H23BrN2O4S
chebi:124926				3-[[4-(dimethylamino)-1-oxobut-2-enyl]amino]-N-[4-[[4-(2-phenyl-3-pyrazolo[1,5-a]pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide		InChI=1S/C36H32N8O2/c1-43(2)22-9-15-32(45)38-29-13-8-12-26(24-29)35(46)39-27-16-18-28(19-17-27)40-36-37-21-20-30(41-36)33-31-14-6-7-23-44(31)42-34(33)25-10-4-3-5-11-25/h3-21,23-24H,22H2,1-2H3,(H,38,45)(H,39,46)(H,37,40,41)	OCZDPFMSAKKNRH-UHFFFAOYSA-N	CN(C)CC=CC(=O)NC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)NC3=NC=CC(=N3)C4=C5C=CC=CN5N=C4C6=CC=CC=C6	608.693	C36H32N8O2		chebi:22702		lincs	LSM-36372;	;formula	C36H32N8O2
chebi:133517				5alpha-androstane-3alpha,17beta-diol 17-glucosiduronic acid		(3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl beta-D-glucopyranosiduronic acid	O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@@H]2[C@@]3([C@]([C@]4([C@](CC3)([C@@]5([C@](C[C@@H](CC5)O)(CC4)[H])C)[H])[H])(CC2)[H])C)O)O)O)C(O)=O	5alpha-androstane-3alpha,17beta-diol 17-glucuronide	C25H40O8	3alpha-hydroxy-5alpha-androstan-17beta-yl beta-D-glucopyranosiduronic acid	InChI=1S/C25H40O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1	5alpha-androstane-3alpha,17beta-diol 17-glucuronoside	468.581	ZJYZOWMDMWQJIV-WWLGJQRMSA-N		chebi:36835	chebi:26763		reaxys	6014767;	;formula	C25H40O8
chebi:93286				(3S)-3-cyano-3-[[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2-methylphenyl)-oxomethyl]amino]-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]propanoic acid		InChI=1S/C23H30N4O5/c1-14-8-5-6-9-16(14)20(30)26-19(23(2,3)4)22(32)27-11-7-10-17(27)21(31)25-15(13-24)12-18(28)29/h5-6,8-9,15,17,19H,7,10-12H2,1-4H3,(H,25,31)(H,26,30)(H,28,29)/t15-,17-,19+/m0/s1	XDVYQRKWCDXRJA-VDZJLULYSA-N	CC1=CC=CC=C1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C#N)C(C)(C)C	C23H30N4O5	442.509		chebi:16670		lincs	LSM-3637;	;formula	C23H30N4O5
chebi:115168				1-(3,5-dimethyl-4-isoxazolyl)-3-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		UPIUFFQPNYDCFX-YGKZAACZSA-N	CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@H]1C)C)OC)C	InChI=1S/C26H39N5O5/c1-8-11-31-13-16(2)23(34-7)14-30(6)25(32)21-10-9-20(12-22(21)35-15-17(31)3)27-26(33)28-24-18(4)29-36-19(24)5/h9-10,12,16-17,23H,8,11,13-15H2,1-7H3,(H2,27,28,33)/t16-,17+,23+/m0/s1	501.619	C26H39N5O5		chebi:24995		lincs	LSM-26628;	;formula	C26H39N5O5
chebi:102295				LSM-13648		519.608	InChI=1S/C30H34FN3O4/c1-20-16-34(21(2)18-35)29(36)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-38-28(20)17-33(3)30(37)32-24-14-12-23(31)13-15-24/h4-15,20-21,28,35H,16-19H2,1-3H3,(H,32,37)/t20-,21+,28+/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@H](C)CO	CYZHERASHFZITE-BALWLHIASA-N	C30H34FN3O4				lincs	LSM-13648;	;formula	C30H34FN3O4
chebi:116964				N-(1,3-dioxo-5-isoindolyl)-3-methoxybenzamide		296.278	MEXLAWWGIJKKDH-UHFFFAOYSA-N	C16H12N2O4	COC1=CC=CC(=C1)C(=O)NC2=CC3=C(C=C2)C(=O)NC3=O	InChI=1S/C16H12N2O4/c1-22-11-4-2-3-9(7-11)14(19)17-10-5-6-12-13(8-10)16(21)18-15(12)20/h2-8H,1H3,(H,17,19)(H,18,20,21)		chebi:82851		lincs	LSM-28412;	;formula	C16H12N2O4
chebi:128153				cyclopropyl-[(1S)-1'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)CC5=CC(=CC=C5)F)C(=O)C6CC6)CO	JYNWHADBVHDRHI-RUZDIDTESA-N	InChI=1S/C29H34FN3O3/c1-31-24-15-22(36-2)8-9-23(24)26-27(31)25(17-34)33(28(35)20-6-7-20)18-29(26)10-12-32(13-11-29)16-19-4-3-5-21(30)14-19/h3-5,8-9,14-15,20,25,34H,6-7,10-13,16-18H2,1-2H3/t25-/m1/s1	C29H34FN3O3	491.598				lincs	LSM-39708;	;formula	C29H34FN3O3
chebi:73979				2-acetamidoglucal		2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-hex-1-enitol	CC(=O)NC1=CO[C@H](CO)[C@@H](O)[C@@H]1O	LKFJQOCOGNNTCY-BWZBUEFSSA-N	C8H13NO5	2-acetoamido-1,2-dideoxy-D-arabino-hex-1-enopyranose	InChI=1S/C8H13NO5/c1-4(11)9-5-3-14-6(2-10)8(13)7(5)12/h3,6-8,10,12-13H,2H2,1H3,(H,9,11)/t6-,7-,8-/m1/s1	203.19250		chebi:22160		cas	10293-59-1;	;pmid	444571	15518580;	;formula	C8H13NO5;	;metacyc	CPD-10762
chebi:48447				N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]propionamide		HEPRAZQZDVDTHU-CYBMUJFWSA-N	N-[(2R)-3-Hydroxy-2-(7-methoxy-1-naphtyl)propyl]propanamide	N-[(2R)-3-hydroxy-2-(7-methoxynaphthalen-1-yl)propyl]propanamide	287.35358	[H][C@](CO)(CNC(=O)CC)c1cccc2ccc(OC)cc12	C17H21NO3	InChI=1S/C17H21NO3/c1-3-17(20)18-10-13(11-19)15-6-4-5-12-7-8-14(21-2)9-16(12)15/h4-9,13,19H,3,10-11H2,1-2H3,(H,18,20)/t13-/m1/s1		chebi:48445		patent	EP1873140;	;formula	C17H21NO3
chebi:106120				4-fluoro-N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide		InChI=1S/C27H35FN2O6S2/c1-19(2)7-6-8-22-9-14-27-25(15-22)36-26(20(3)16-30(21(4)18-31)38(27,34)35)17-29(5)37(32,33)24-12-10-23(28)11-13-24/h9-15,19-21,26,31H,7,16-18H2,1-5H3/t20-,21+,26+/m0/s1	566.708	C27H35FN2O6S2	ULJKHWQRDIVXQP-LZCXECNNSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO		chebi:35358		lincs	LSM-17481;	;formula	C27H35FN2O6S2
chebi:70620				bromophene		Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O	501.79100	C12H6Br4O2	InChI=1S/C12H6Br4O2/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4,17-18H	3,3',5,5'-Tetrabromo-2,2'-biphenyldiol	TXODBIOSWNNKJM-UHFFFAOYSA-N				cas	21987-62-2;	;pmid	20973551;	;formula	C12H6Br4O2
chebi:63151				D-rhamnopyranose		D-rhamnopyranose	164.15650	SHZGCJCMOBCMKK-QTVWNMPRSA-N	InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m1/s1	6-deoxy-D-mannopyranose	C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O	C6H12O5		chebi:63150		cas	28161-49-1;	;pmid	15721346;	;metacyc	D-rhamnopyranoses;	;formula	C6H12O5;	;reaxys	3117541
chebi:40237				sitagliptin		sitagliptine	C16H15F6N5O	sitagliptinum	MFFMDFFZMYYVKS-SECBINFHSA-N	InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1	N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F	407.31382	MK-0431	sitagliptina	(2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE	(3R)-3-amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butan-1-one	sitagliptin				wikipedia	Sitagliptin;	;cas	486460-32-6;	;pdbechem	715;	;kegg	D08516;	;hmdb	HMDB15390;	;formula	C16H15F6N5O;	;beilstein	9962060;	;drugbank	DB01261;	;pmid	24041927	24039399	23286208	23489256	23927568	23432786	23331339;	;lincs	LSM-5363;	;reaxys	9962060
chebi:37728				alpha-L-fructopyranose		InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m0/s1	alpha-L-fructopyranose	LKDRXBCSQODPBY-UNTFVMJOSA-N	180.15588	C6H12O6	OC[C@@]1(O)OC[C@H](O)[C@H](O)[C@H]1O		chebi:37715		beilstein	2206305;	;formula	C6H12O6
chebi:99029				N-[(2S,4aS,12aS)-2-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-thiazolecarboxamide		LHGVLKOLCXFJRT-OZWPHOJSSA-N	C27H26Cl2N4O5S	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CSC=N4)CC(=O)NCC5=CC(=C(C=C5)Cl)Cl	589.492	InChI=1S/C27H26Cl2N4O5S/c1-33-22-6-4-17(10-25(34)30-11-15-2-5-19(28)20(29)8-15)38-24(22)12-37-23-7-3-16(9-18(23)27(33)36)32-26(35)21-13-39-14-31-21/h2-3,5,7-9,13-14,17,22,24H,4,6,10-12H2,1H3,(H,30,34)(H,32,35)/t17-,22-,24+/m0/s1				lincs	LSM-10408;	;formula	C27H26Cl2N4O5S
chebi:9392				Talatizamine		421.571	C24H39NO5	InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23+,24-/m1/s1	Talatizamine	CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14	BDCURAWBZJMFIK-FLDLCTCNSA-N				cas	20501-56-8;	;kegg	C08713;	;knapsack	C00001669;	;formula	C24H39NO5
chebi:89663				DG(20:4(8Z,11Z,14Z,17Z)/18:1(9Z)/0:0)		(2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	DAG(20:4/18:1)	DG(38:5)	DAG(38:5)	642.993	DG(20:4/18:1)	DAG(20:4n3/18:1n9)	RIIMVWRPHMOXFG-KGCWUKPLSA-N	Diacylglycerol	Diglyceride	1-Eicsoatetraenoyl-2-oleoyl-sn-glycerol	DG(20:4n3/18:1n9)	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])O	Diacylglycerol(20:4/18:1)	DG(20:4w3/18:1w9)	Diacylglycerol(38:5)	1-Eicsoic acid	C41H70O5	DAG(20:4w3/18:1w9)	Diacylglycerol(20:4w3/18:1w9)	Diacylglycerol(20:4n3/18:1n9)	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,39,42H,3-4,6,8-10,12,14-16,20,24-38H2,1-2H3/b7-5-,13-11-,19-17-,21-18-,23-22-/t39-/m0/s1	1-Eicsoate		chebi:18035		hmdb	HMDB07537;	;pmid	20671299;	;formula	C41H70O5
chebi:132169				2'-deoxy-5,6-dihydroxy-5,6-dihydrocytidine		C9H15N3O6	2'-deoxycytidine glycol	2'-deoxy-5,6-dihydroxy-5,6-dihydrocytidine	261.232	CBYMMQQFLSFSMF-QUOQFLJZSA-N	dC_GLYC	C1(C(C(=NC(N1[C@@H]2O[C@H](CO)[C@H](C2)O)=O)N)O)O	InChI=1S/C9H15N3O6/c10-7-6(15)8(16)12(9(17)11-7)5-1-3(14)4(2-13)18-5/h3-6,8,13-16H,1-2H2,(H2,10,11,17)/t3-,4+,5+,6?,8?/m0/s1				pmid	22817898	10409624;	;formula	C9H15N3O6
chebi:70188				Yezoquinolide		422.55650	InChI=1S/C27H34O4/c1-18(2)8-6-11-23-17-25(31-27(23)30)14-20(4)10-7-9-19(3)12-13-22-16-24(28)15-21(5)26(22)29/h8,10,12,15-17,25H,6-7,9,11,13-14H2,1-5H3/b19-12+,20-10+/t25-/m1/s1	CC(C)=CCCC1=C[C@@H](C\\C(C)=C\\CC\\C(C)=C\\CC2=CC(=O)C=C(C)C2=O)OC1=O	C27H34O4	2-[(2E,6E)-3,7-dimethyl-8-[(2R)-4-(4-methylpent-3-enyl)-5-oxo-2H-furan-2-yl]octa-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione	PRJQMQHHBMRRQA-LDIVQETISA-N		chebi:132124	chebi:49193		pmid	21142112;	;formula	C27H34O4
chebi:82540				2,2',5,5'-Tetrachlorobenzidine		C12H8Cl4N2	Nc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(N)cc1Cl	322.01700	InChI=1S/C12H8Cl4N2/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H,17-18H2	UXOXUHMFQZEAFR-UHFFFAOYSA-N		chebi:23697		cas	15721-02-5;	;kegg	C19533;	;formula	C12H8Cl4N2
chebi:45890				(3-amino-2,5-dioxopyrrolidin-1-yl)acetic acid		DXYLVSIXCGPUHP-UHFFFAOYSA-N	(3-amino-2,5-dioxopyrrolidin-1-yl)acetic acid	InChI=1S/C6H8N2O4/c7-3-1-4(9)8(6(3)12)2-5(10)11/h3H,1-2,7H2,(H,10,11)	NC1CC(=O)N(CC(O)=O)C1=O	C6H8N2O4	172.13880	(3-amino-2,5-dioxo-1-pyrrolidinyl)acetic acid		chebi:35356		pdbechem	SUI;	;formula	C6H8N2O4
chebi:118443				N-cyclobutyl-2-[(2S,5R,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide		NFGCCTFMVYXSBN-USXIJHARSA-N	InChI=1S/C18H25FN2O5S/c19-12-4-7-15(8-5-12)27(24,25)21-16-9-6-14(26-17(16)11-22)10-18(23)20-13-2-1-3-13/h4-5,7-8,13-14,16-17,21-22H,1-3,6,9-11H2,(H,20,23)/t14-,16+,17+/m0/s1	400.467	C1CC(C1)NC(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	C18H25FN2O5S				lincs	LSM-29892;	;formula	C18H25FN2O5S
chebi:63842				4-carboxy-4-methylzymosterol		3beta-hydroxy-4-methyl-5alpha-cholesta-8,24-diene-4-carboxylic acid	4-methyl,4-carboxy-5alpha-cholesta-8(9),24-dien-3beta-ol	InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29?/m1/s1	MYWAIWDQTCHPTH-CKXAGKIBSA-N	[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C(O)=O)[C@]1([H])CC3)[C@H](C)CCC=C(C)C	442.67370	C29H46O3		chebi:36836	chebi:25384		formula	C29H46O3
chebi:126554				(2S,3S,4R)-2-cyano-3-[2-(1-cyclohexenyl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)-1-azetidinecarboxamide		InChI=1S/C24H31N3O2/c25-15-21-23(20-14-8-7-13-19(20)17-9-3-1-4-10-17)22(16-28)27(21)24(29)26-18-11-5-2-6-12-18/h7-9,13-14,18,21-23,28H,1-6,10-12,16H2,(H,26,29)/t21-,22+,23+/m1/s1	C24H31N3O2	JUQJYDYSSKEAPO-VJBWXMMDSA-N	C1CCC(CC1)NC(=O)N2[C@H]([C@H]([C@H]2C#N)C3=CC=CC=C3C4=CCCCC4)CO	393.523				lincs	LSM-38118;	;formula	C24H31N3O2
chebi:111885				N-[(5R,6S,9S)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2,2,2-trifluoroethanesulfonamide		C27H32F3N3O8S	IFTYRDLVJFCQIR-UAVUOLJFSA-N	615.621	InChI=1S/C27H32F3N3O8S/c1-16-11-33(25(34)18-5-8-21-23(9-18)41-15-40-21)17(2)13-39-22-10-19(31-42(36,37)14-27(28,29)30)6-7-20(22)26(35)32(3)12-24(16)38-4/h5-10,16-17,24,31H,11-15H2,1-4H3/t16-,17-,24-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4		chebi:24995		lincs	LSM-23298;	;formula	C27H32F3N3O8S
chebi:40984				N-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxybenzyl)amino]piperidine-1-sulfonamide		InChI=1S/C24H26FN3O4S/c25-19-8-10-22(11-9-19)32-23-6-3-5-21(16-23)27-33(30,31)28-14-12-20(13-15-28)26-17-18-4-1-2-7-24(18)29/h1-11,16,20,26-27,29H,12-15,17H2	JHHBGNIRSUTQAS-UHFFFAOYSA-N	N-[3-(4-FLUOROPHENOXY)PHENYL]-4-[(2-HYDROXYBENZYL)AMINO]PIPERIDINE-1-SULFONAMIDE	471.54546	[H]Oc1c([H])c([H])c([H])c([H])c1C([H])([H])N([H])C1([H])C([H])([H])C([H])([H])N(C([H])([H])C1([H])[H])S(=O)(=O)N([H])c1c([H])c([H])c([H])c(Oc2c([H])c([H])c(F)c([H])c2[H])c1[H]	N-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxybenzyl)amino]piperidine-1-sulfonamide	C24H26FN3O4S		chebi:48738		pdbechem	B11;	;formula	C24H26FN3O4S
chebi:49809		chebi:32921	chebi:49808		2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)biphenyl		448.16960	C14H10Cl4O4S2	InChI=1S/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3	RDBKPLOYRMCFIY-UHFFFAOYSA-N	4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL	2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)-1,1'-biphenyl	4,4'-bis(methylsulfonyl)-2,2',5,5'-tetrachlorobiphenyl	CS(=O)(=O)c1cc(Cl)c(cc1Cl)-c1cc(Cl)c(cc1Cl)S(C)(=O)=O		chebi:23697		cas	66640-68-4;	;pdbechem	PCB;	;formula	448.16960	C14H10Cl4O4S2;	;beilstein	2228481;	;drugbank	DB08373;	;reaxys	2228481
chebi:106490				3-chloro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(3-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C30H35ClN4O6S	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4	ZGOWVEAQAYRRCO-UMQWNRPGSA-N	InChI=1S/C30H35ClN4O6S/c1-20-17-35(29(36)13-22-7-6-12-32-16-22)21(2)19-41-27-11-10-24(15-26(27)30(37)34(3)18-28(20)40-4)33-42(38,39)25-9-5-8-23(31)14-25/h5-12,14-16,20-21,28,33H,13,17-19H2,1-4H3/t20-,21-,28-/m1/s1	615.142		chebi:24995		lincs	LSM-17848;	;formula	C30H35ClN4O6S
chebi:100754				2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		MZNDQAVBBCTOIA-WUHHYYHUSA-N	C1[C@@H](O[C@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NS(=O)(=O)C4=CC=C(C=C4)F)CO)CC(=O)NCC5=CN=CC=C5	InChI=1S/C26H26FN3O6S/c27-17-3-6-20(7-4-17)37(33,34)30-18-5-8-23-21(10-18)22-11-19(35-24(15-31)26(22)36-23)12-25(32)29-14-16-2-1-9-28-13-16/h1-10,13,19,22,24,26,30-31H,11-12,14-15H2,(H,29,32)/t19-,22+,24+,26-/m1/s1	527.567	C26H26FN3O6S		chebi:35358		lincs	LSM-12128;	;formula	C26H26FN3O6S
chebi:133796				(17S)-HPDoPE(n-6)(1-)		[O-]C(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCCC)OO)=O	ISPMDQHJXOPONJ-RUPKWMQGSA-M	InChI=1S/C22H34O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h5-8,11-14,16,19,21,25H,2-4,9-10,15,17-18,20H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,14-12-,19-16+/t21-/m0/s1	361.496	(17S)-hydroperoxy-(4Z,7Z,10Z,13Z,15E)-docosapentaenoate(1-)	(17S)-hydroperoxy-(4Z,7Z,10Z,13Z,15E)-docosapentaenoate	(17S)-HPDPA(n-6)(1-)	C22H33O4		chebi:131864		pmid	19324874;	;formula	C22H33O4
chebi:112787				2-[4-[(4-chlorophenyl)methyl]-1-piperazinyl]-N-(pyridin-4-ylmethylideneamino)acetamide		C19H22ClN5O	InChI=1S/C19H22ClN5O/c20-18-3-1-17(2-4-18)14-24-9-11-25(12-10-24)15-19(26)23-22-13-16-5-7-21-8-6-16/h1-8,13H,9-12,14-15H2,(H,23,26)	QVILEVSFHKRABE-UHFFFAOYSA-N	C1CN(CCN1CC2=CC=C(C=C2)Cl)CC(=O)NN=CC3=CC=NC=C3	371.865				lincs	LSM-24197;	;formula	C19H22ClN5O
chebi:110573				N-[(5R,6S,9S)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		501.591	PGMRKFIOHDIEMF-MHPIHPPYSA-N	InChI=1S/C27H36FN3O5/c1-18-13-31(14-20-8-6-7-9-23(20)28)19(2)16-36-24-12-21(29-26(32)17-34-4)10-11-22(24)27(33)30(3)15-25(18)35-5/h6-12,18-19,25H,13-17H2,1-5H3,(H,29,32)/t18-,19-,25-/m0/s1	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3F	C27H36FN3O5		chebi:24995		lincs	LSM-22018;	;formula	C27H36FN3O5
chebi:99302				N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]-2-oxanyl]ethyl]-4-oxanecarboxamide		BDFFQCHCBQOAPA-ZHALLVOQSA-N	COC1=CC=CC=C1S(=O)(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CCNC(=O)C3CCOCC3	C21H32N2O7S	456.555	InChI=1S/C21H32N2O7S/c1-28-18-4-2-3-5-20(18)31(26,27)23-17-7-6-16(30-19(17)14-24)8-11-22-21(25)15-9-12-29-13-10-15/h2-5,15-17,19,23-24H,6-14H2,1H3,(H,22,25)/t16-,17-,19-/m1/s1				lincs	LSM-10681;	;formula	C21H32N2O7S
chebi:93654				[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(4-propan-2-yl-1-piperazinyl)phenyl]methanone		LQEOPHGPHCWOAC-UHFFFAOYSA-N	C28H28N2O3S	CC(C)N1CCN(CC1)C2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O	472.601	InChI=1S/C28H28N2O3S/c1-18(2)29-13-15-30(16-14-29)21-7-3-19(4-8-21)27(33)26-24-12-11-23(32)17-25(24)34-28(26)20-5-9-22(31)10-6-20/h3-12,17-18,31-32H,13-16H2,1-2H3		chebi:76224		lincs	LSM-4127;	;formula	C28H28N2O3S
chebi:63691				methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate		382.53410	methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate	CCCCC(C)(O)C\\C=C\\C1C(O)CC(=O)C1CCCCCCC(=O)OC	OJLOPKGSLYJEMD-ZRDIBKRKSA-N	C22H38O5	InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+	methyl 7-{3-hydroxy-2-[(1E)-4-hydroxy-4-methyloct-1-en-1-yl]-5-oxocyclopentyl}heptanoate		chebi:55380	chebi:3992	chebi:25248	chebi:35681	chebi:26878		formula	C22H38O5
chebi:70390				Lagunamide A		842.07270	C45H71N5O10	VOJKUGWTQYFABB-ZJXVFMLESA-N	CC[C@H](C)[C@@H]1OC(=O)[C@H](C)N(C)C(=O)[C@@H](NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](OC(=O)\\C(C)=C\\C[C@H](O)[C@@H]1C)[C@@H](C)CC)[C@H](C)CC	InChI=1S/C45H71N5O10/c1-14-26(4)37-43(56)49(12)32(10)45(58)59-38(27(5)15-2)30(8)35(51)23-22-29(7)44(57)60-39(28(6)16-3)40(53)46-31(9)41(54)50(13)34(24-33-20-18-17-19-21-33)42(55)48(11)25-36(52)47-37/h17-22,26-28,30-32,34-35,37-39,51H,14-16,23-25H2,1-13H3,(H,46,53)(H,47,52)/b29-22+/t26-,27+,28+,30+,31+,32+,34-,35+,37+,38+,39-/m1/s1		chebi:35213		pmid	20936843;	;formula	C45H71N5O10
chebi:111910				N-[(4R,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4	C29H39N3O5	509.638	InChI=1S/C29H39N3O5/c1-19-15-32(16-21-10-11-21)20(2)18-37-26-13-12-22(14-24(26)29(34)31(3)17-27(19)36-5)30-28(33)23-8-6-7-9-25(23)35-4/h6-9,12-14,19-21,27H,10-11,15-18H2,1-5H3,(H,30,33)/t19-,20-,27-/m1/s1	QPDXZJGVGOHLSD-SEXOINJZSA-N		chebi:24995		lincs	LSM-23323;	;formula	C29H39N3O5
chebi:67440				ananolignan C		InChI=1S/C23H28O8/c1-10-11(2)19(25)13-8-15-21(31-9-30-15)23(29-6)17(13)16-12(18(10)24)7-14(26-3)20(27-4)22(16)28-5/h7-8,10-11,18-19,24-25H,9H2,1-6H3/t10-,11+,18-,19+/m0/s1	C23H28O8	RGJPPASWKJBDTJ-XJSVZPCESA-N	432.46360	COc1cc2[C@@H](O)[C@@H](C)[C@@H](C)[C@@H](O)c3cc4OCOc4c(OC)c3-c2c(OC)c1OC	(5S,6S,7R,8R)-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole-5,8-diol		chebi:35618		pmid	21381710;	;formula	C23H28O8;	;reaxys	21534257
chebi:85867				p-nitrophenyl butyrate		para-nitrophenyl butyrate	CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O	DVDUMIQZEUTAGK-UHFFFAOYSA-N	InChI=1S/C10H11NO4/c1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14/h4-7H,2-3H2,1H3	4-nitrophenyl butanoate	C10H11NO4	p-nitrophenyl butanoate	pNP-butyrate	209.19860	p-nitrophenol butyrate	4-nitrophenyl butyrate		chebi:50477		cas	2635-84-9;	;metacyc	CPD0-2413;	;pmid	2794798	6895751	13032041	7107600	4015714	4052438	25633600;	;formula	C10H11NO4;	;reaxys	1879729
chebi:121590				2-[3-(3,4-dimethoxyphenyl)-2,4-dioxo-1-quinazolinyl]acetic acid (phenylmethyl) ester		COC1=C(C=C(C=C1)N2C(=O)C3=CC=CC=C3N(C2=O)CC(=O)OCC4=CC=CC=C4)OC	C25H22N2O6	OVVOBCPUDNVSCO-UHFFFAOYSA-N	446.453	InChI=1S/C25H22N2O6/c1-31-21-13-12-18(14-22(21)32-2)27-24(29)19-10-6-7-11-20(19)26(25(27)30)15-23(28)33-16-17-8-4-3-5-9-17/h3-14H,15-16H2,1-2H3		chebi:46874		lincs	LSM-33033;	;formula	C25H22N2O6
chebi:121808				N1,N4-bis(1-phenylethyl)cyclohexane-1,4-dicarboxamide		InChI=1S/C24H30N2O2/c1-17(19-9-5-3-6-10-19)25-23(27)21-13-15-22(16-14-21)24(28)26-18(2)20-11-7-4-8-12-20/h3-12,17-18,21-22H,13-16H2,1-2H3,(H,25,27)(H,26,28)	C24H30N2O2	CC(C1=CC=CC=C1)NC(=O)C2CCC(CC2)C(=O)NC(C)C3=CC=CC=C3	378.508	HMNTUKOICIYDGZ-UHFFFAOYSA-N				lincs	LSM-33251;	;formula	C24H30N2O2
chebi:126623				cyclobutyl-[(1R)-1-(hydroxymethyl)-7-methoxy-2,9-dimethyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		383.485	LCNVNGFFJPQQPW-SFHVURJKSA-N	C22H29N3O3	CN1CC2(CN(C2)C(=O)C3CCC3)C4=C([C@@H]1CO)N(C5=C4C=CC(=C5)OC)C	InChI=1S/C22H29N3O3/c1-23-11-22(12-25(13-22)21(27)14-5-4-6-14)19-16-8-7-15(28-3)9-17(16)24(2)20(19)18(23)10-26/h7-9,14,18,26H,4-6,10-13H2,1-3H3/t18-/m0/s1				lincs	LSM-38186;	;formula	C22H29N3O3
chebi:27917		chebi:6585	chebi:25092		luteone		Luteone	3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one	354.35332	MMPVAPMCVABQPS-UHFFFAOYSA-N	C20H18O6	CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3O)c(=O)c2c1O	3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one	InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3		chebi:55465		wikipedia	Luteone_(isoflavone);	;cas	41743-56-0	84213-44-5;	;kegg	C10498	C10499;	;hmdb	HMDB36595;	;formula	C20H18O6;	;lipid_maps_instance	LMPK12050287;	;agr	IND84098013	IND86060950;	;metacyc	CPD-6642;	;knapsack	C00002545	C00002781;	;pmid	20568784
chebi:108417				2-(benzenesulfonamido)acetic acid [2-(4-nitrophenyl)-2-oxoethyl] ester		C16H14N2O7S	InChI=1S/C16H14N2O7S/c19-15(12-6-8-13(9-7-12)18(21)22)11-25-16(20)10-17-26(23,24)14-4-2-1-3-5-14/h1-9,17H,10-11H2	378.358	C1=CC=C(C=C1)S(=O)(=O)NCC(=O)OCC(=O)C2=CC=C(C=C2)[N+](=O)[O-]	XPMOOAHIOSGJRD-UHFFFAOYSA-N		chebi:46874		lincs	LSM-19793;	;formula	C16H14N2O7S
chebi:25208				mesobilirubin		HVHKMUMXERBUAN-IFADSCNNSA-N	InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-14,34-35H,7-12,15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-	2,17-diethyl-3,7,13,18-tetramethyl-1,19-dioxo-1,10,19,22,23,24-hexahydro-21H-biline-8,12-dipropanoic acid	C33H40N4O6	mesobilirubin	CCC1=C(C)\\C(NC1=O)=C\\c1[nH]c(Cc2[nH]c(\\C=C3NC(=O)C(C)=C/3CC)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C	588.69406	mesobilirubin IXalpha				beilstein	75112;	;cas	16568-56-2;	;formula	C33H40N4O6
chebi:132746				N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alanine		C23H37NO5	PYTWJSOUEZSBDS-KWECEVBASA-N	N-[15(S)-HPETE]-alanine	N-[15(S)-HPETE]-Ala	C(CCC)C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(N[C@H](C(O)=O)C)=O)OO	InChI=1S/C23H37NO5/c1-3-4-14-17-21(29-28)18-15-12-10-8-6-5-7-9-11-13-16-19-22(25)24-20(2)23(26)27/h5-6,9-12,15,18,20-21,28H,3-4,7-8,13-14,16-17,19H2,1-2H3,(H,24,25)(H,26,27)/b6-5-,11-9-,12-10-,18-15+/t20-,21-/m0/s1	N-[(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoyl]-L-alanine	N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-L-alanine	N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl]alanine	407.544	N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl]-L-alanine		chebi:61051	chebi:83946	chebi:29348		formula	C23H37NO5
chebi:41279				1,3-bis-([3-[3-[3-(4-\{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl\}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminopropoxyethoxyethoxy]propyl]aminocarbonyloxy)-2-aminopropane		1794.90382	1,3-BIS-([3-[3-[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOXO-CYCLOBUTENYL]-AMINO-PROPOXY-ETHOXY-ETHOXY]-PROPYL-]AMINO-CARBONYLOXY)-2-AMINO-PROPANE	BPHYTQORKHDHAH-PITJZOSMSA-N	InChI=1S/C79H123N15O32/c80-53(49-121-78(109)87-15-7-31-117-35-39-119-37-33-115-29-5-13-83-62-60(66(99)68(62)101)81-9-1-17-89-21-25-91(26-22-89)19-3-11-85-74(107)51-41-54(93(111)112)45-56(43-51)123-76-72(105)70(103)64(97)58(47-95)125-76)50-122-79(110)88-16-8-32-118-36-40-120-38-34-116-30-6-14-84-63-61(67(100)69(63)102)82-10-2-18-90-23-27-92(28-24-90)20-4-12-86-75(108)52-42-55(94(113)114)46-57(44-52)124-77-73(106)71(104)65(98)59(48-96)126-77/h41-46,53,58-59,64-65,70-73,76-77,81-84,95-98,103-106H,1-40,47-50,80H2,(H,85,107)(H,86,108)(H,87,109)(H,88,110)/t53-,58+,59-,64-,65+,70-,71+,72-,73-,76+,77+/m1/s1	C79H123N15O32	2-amino-19-{[2-({3-[4-(3-{[(3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}phenyl)carbonyl]amino}propyl)piperazin-1-yl]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]amino}-5-oxo-4,10,13,16-tetraoxa-6-azanonadec-1-yl (3-{2-[2-(3-{[2-({3-[4-(3-{[(3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}phenyl)carbonyl]amino}propyl)piperazin-1-yl]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]amino}propoxy)ethoxy]ethoxy}propyl)carbamate (non-preferred name)	[H]OC([H])([H])[C@]1([H])O[C@]([H])(Oc2c([H])c(c([H])c(c2[H])[N+]([O-])=O)C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])N(C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])c2c(N([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])N([H])C(=O)OC([H])([H])[C@@]([H])(N([H])[H])C([H])([H])OC(=O)N([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])N([H])c3c(N([H])C([H])([H])C([H])([H])C([H])([H])N4C([H])([H])C([H])([H])N(C([H])([H])C4([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)c4c([H])c(O[C@@]5([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])c([H])c(c4[H])[N+]([O-])=O)c(=O)c3=O)c(=O)c2=O)[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H]		chebi:23003		pdbechem	BV4;	;formula	C79H123N15O32
chebi:68979				Biexcisusin E, (rel)-		InChI=1S/C48H66O16/c1-21(49)60-30-13-25-17-47(20-29(55)37-43(7,8)35(63-24(4)52)16-33(57)45(37,10)39(30)47)41(59)64-48(12-11-27(25)53)26-14-31(61-22(2)50)38-44(9)32(56)15-34(62-23(3)51)42(5,6)36(44)28(54)19-46(38,18-26)40(48)58/h25-26,28,30-39,54,56-57H,11-20H2,1-10H3/t25-,26-,28-,30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,44+,45+,46-,47-,48-/m0/s1	C48H66O16	899.02800	[H][C@]12C[C@H](OC(C)=O)[C@]3([H])[C@@](CC(=O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]34C)OC(C)=O)(C1)C(=O)O[C@]1(CCC2=O)C(=O)[C@@]23C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]4(C)[C@]2([H])[C@H](C[C@@]1([H])C3)OC(C)=O)OC(C)=O	QXMAJVQEKGGOPK-KKYZHVJBSA-N				pmid	22066578;	;formula	C48H66O16
chebi:129696				4-[[(6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-4-yl]methyl]benzoic acid methyl ester		C22H23BrN2O4	COC(=O)C1=CC=C(C=C1)CN2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br	DLNRXCNZCYEQJO-SVFBPWRDSA-N	InChI=1S/C22H23BrN2O4/c1-29-22(28)16-4-2-14(3-5-16)10-24-11-18-21(15-6-8-17(23)9-7-15)19(13-26)25(18)20(27)12-24/h2-9,18-19,21,26H,10-13H2,1H3/t18-,19+,21-/m1/s1	459.333				lincs	LSM-41247;	;formula	C22H23BrN2O4
chebi:79055				beta-D-arabinofuranose		InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5-/m1/s1	OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H]1O	C5H10O5	150.12990	HMFHBZSHGGEWLO-SQOUGZDYSA-N		chebi:79054		formula	C5H10O5
chebi:99932				(2R,3R,3aS,9bS)-N-(cyclopropylmethyl)-7-[3-[dimethylamino(oxo)methyl]phenyl]-3-(hydroxymethyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide		C25H30N4O4	BQHFMDKBCXXEDN-KRXUUXHPSA-N	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4)C(=O)NCC5CC5)CO	InChI=1S/C25H30N4O4/c1-28(2)24(32)16-5-3-4-15(10-16)17-8-9-20-21-18(12-29(20)25(17)33)19(13-30)22(27-21)23(31)26-11-14-6-7-14/h3-5,8-10,14,18-19,21-22,27,30H,6-7,11-13H2,1-2H3,(H,26,31)/t18-,19-,21+,22-/m1/s1	450.531				lincs	LSM-11311;	;formula	C25H30N4O4
chebi:66826				orbiculin E		InChI=1S/C31H36O10/c1-17-14-23(37-18(2)32)26(38-19(3)33)30(6)24(39-27(34)20-10-8-7-9-11-20)15-22-25(31(17,30)41-29(22,4)5)40-28(35)21-12-13-36-16-21/h7-13,16-17,22-26H,14-15H2,1-6H3/t17-,22-,23+,24+,25-,26+,30-,31-/m1/s1	568.61150	(3R,5S,5aR,6R,7S,9R,9aS,10R)-6,7-bis(acetyloxy)-5-(benzoyloxy)-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepin-10-yl furan-3-carboxylate	C31H36O10	[H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(C)=O	GAOKKLOHOKIMQT-KBAKPPLISA-N	1beta,2beta-diacetoxy-9alpha-benzoyloxy-6alpha-(3-furoyloxy)-dihydro-beta-agarofuran	(1S,2R,4S,5R,6R,7S,9R,12R)-4,5-diacetoxy-7-(benzoyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0(1,6)]dodec-12-yl 3-furoate		chebi:36054	chebi:47622	chebi:37407		reaxys	8370943;	;formula	C31H36O10;	;pmid	10346948
chebi:16760		chebi:19887	chebi:14776	chebi:25954	chebi:8053		phenanthrene-3,4-diol		C14H10O2	Phenanthrene-3,4-diol	Oc1ccc2ccc3ccccc3c2c1O	210.22800	3,4-Dihydroxyphenanthrene	phenanthrene-3,4-diol	3,4-dihydroxyphenanthrene	InChI=1S/C14H10O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,15-16H	Morphol	RLZZZVKAURTHCP-UHFFFAOYSA-N	3,4-phenanthrenediol		chebi:37453		beilstein	2266540;	;cas	478-71-7;	;kegg	C03164;	;formula	C14H10O2;	;um-bbd_compid	c0435
chebi:28899		chebi:24254	chebi:7568		nigeran		nigeran	mycodextran	glucan nigeran	Nigeran		chebi:25541		cas	31799-84-5;	;kegg	C01442
chebi:49035				D-methionine (R)-S-oxide		165.21178	InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m1/s1	C[S@@](=O)CC[C@@H](N)C(O)=O	C5H11NO3S	QEFRNWWLZKMPFJ-PHNJOPHVSA-N	(2R)-2-amino-4-[(R)-methylsulfinyl]butanoic acid		chebi:49034		beilstein	5730683;	;formula	C5H11NO3S
chebi:16817		chebi:10715	chebi:27062	chebi:12865		trans-4-hydroxycyclohexanecarboxylic acid		trans-4-Hydroxycyclohexanecarboxylate	HCFRWBBJISAZNK-IZLXSQMJSA-N	trans-4-hydroxycyclohexanecarboxylic acid	C7H12O3	144.16838	trans-4-hydroxycyclohexanecarboxylate	O[C@H]1CC[C@@H](CC1)C(O)=O	InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6-		chebi:35970		kegg	C04404;	;formula	C7H12O3
chebi:101415				1-(3-chlorophenyl)-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C24H31ClN4O4/c1-15-12-26-16(2)14-33-21-9-8-19(11-20(21)23(30)29(3)13-22(15)32-4)28-24(31)27-18-7-5-6-17(25)10-18/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16+,22+/m0/s1	474.981	C24H31ClN4O4	WJKSFTDVZIMVMK-WJONJSRFSA-N		chebi:24995		lincs	LSM-12778;	;formula	C24H31ClN4O4
chebi:34591				bromodichloromethane		Bromodichloromethane	dichloromonobromomethane	monobromodichloromethane	bromo(dichloro)methane	CHBrCl2	dichlorobromomethane	InChI=1S/CHBrCl2/c2-1(3)4/h1H	163.82804	[H]C(Cl)(Cl)Br	FMWLUWPQPKEARP-UHFFFAOYSA-N				wikipedia	Bromodichloromethane;	;beilstein	1697005;	;kegg	C14708;	;gmelin	25941;	;formula	CHBrCl2;	;cas	75-27-4;	;pmid	24001804	24647036	23446885;	;reaxys	1697005
chebi:37682				aldehydo-mannose		aldehydo-mannose	rel-(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal	C6H12O6		chebi:37684		formula	C6H12O6
chebi:117336				2-[(1R,3R,4aR,9aS)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		CN(C)C1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)NCC4=CC=C(C=C4)Cl	InChI=1S/C23H27ClN2O4/c1-26(2)16-7-8-20-18(9-16)19-10-17(29-21(13-27)23(19)30-20)11-22(28)25-12-14-3-5-15(24)6-4-14/h3-9,17,19,21,23,27H,10-13H2,1-2H3,(H,25,28)/t17-,19-,21-,23+/m1/s1	430.925	C23H27ClN2O4	MOQWXNTXFGVTQQ-LHWDRQQYSA-N				lincs	LSM-28785;	;formula	C23H27ClN2O4
chebi:86586				methyl 4-[(2',3',4',6'-tetra-O-acetyl)-beta-D-glucopyranosyl]coumarate		acetylated p-gluco cinnamic acid	InChI=1S/C23H26O12/c1-12(24)30-11-18-20(31-13(2)25)21(32-14(3)26)22(33-15(4)27)23(35-18)34-17-8-5-16(6-9-17)7-10-19(28)29/h5-10,18,20-23H,11H2,1-4H3,(H,28,29)/b10-7+/t18-,20-,21+,22-,23-/m1/s1	494.44530	(2E)-3-{4-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]phenyl}prop-2-enoic acid	CC(=O)OC[C@H]1O[C@@H](Oc2ccc(\\C=C\\C(O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ROAJFWNOTCXYMP-XVOHNCCYSA-N	C23H26O12		chebi:47622		reaxys	4773472;	;formula	C23H26O12
chebi:60125		chebi:21870		N(6)-(1-carboxyethyl)-L-lysine		C9H18N2O4	InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6?,7-/m0/s1	N(epsilon)-(1-carboxyethyl)-L-lysine	CEL	218.25020	N(epsilon)-(carboxyethyl)lysine	XCYPSOHOIAZISD-MLWJPKLSSA-N	N(6)-(1-carboxyethyl)-L-lysine	N(epsilon)-(1-carboxyethyl)lysine	CC(NCCCC[C@H](N)C(O)=O)C(O)=O		chebi:83822		pmid	9182719;	;formula	C9H18N2O4
chebi:65678				CT2108A		C\\C=C\\C=C\\C=C\\C1=CC2=CC(=O)[C@](C)(OC(=O)C[C@H](C)O)C(=O)C22OC2O1	DHOBWLDZMMCUPR-QBINLZOGSA-N	(7S)-3-[(1E,3E,5E)-hepta-1,3,5-trien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-6H-oxireno[j]isochromen-7-yl (3S)-3-hydroxybutanoate	InChI=1S/C21H22O7/c1-4-5-6-7-8-9-15-11-14-12-16(23)20(3,27-17(24)10-13(2)22)18(25)21(14)19(26-15)28-21/h4-9,11-13,19,22H,10H2,1-3H3/b5-4+,7-6+,9-8+/t13-,19?,20-,21?/m0/s1	386.39520	C21H22O7		chebi:35681	chebi:32955	chebi:33308	chebi:51689		pmid	12932120;	;formula	C21H22O7;	;reaxys	9514663
chebi:91904				2-[2,6-dichloro-4-[[6-ethoxycarbonyl-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid		PRKYYRSNDWFECB-UHFFFAOYSA-N	InChI=1S/C26H22Cl2N2O7S/c1-4-36-25(34)21-13(2)29-26-30(22(21)15-6-5-7-16(11-15)35-3)24(33)19(38-26)10-14-8-17(27)23(18(28)9-14)37-12-20(31)32/h5-11,22H,4,12H2,1-3H3,(H,31,32)	C26H22Cl2N2O7S	CCOC(=O)C1=C(N=C2N(C1C3=CC(=CC=C3)OC)C(=O)C(=CC4=CC(=C(C(=C4)Cl)OCC(=O)O)Cl)S2)C	577.435		chebi:25384		lincs	LSM-1840;	;formula	C26H22Cl2N2O7S
chebi:119854				5-octyl-1,2-dihydro-1,2,4-triazole-3-thione		213.344	InChI=1S/C10H19N3S/c1-2-3-4-5-6-7-8-9-11-10(14)13-12-9/h2-8H2,1H3,(H2,11,12,13,14)	CCCCCCCCC1=NC(=S)NN1	OTAAOINHVFMIDG-UHFFFAOYSA-N	C10H19N3S				lincs	LSM-31298;	;formula	C10H19N3S
chebi:72199				phosphatidylserine O-38:2(1-)		PS(O-38:2)	C44H83NO9P	PS O-38:2	801.1049	phosphatidylserine(O-38:2)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C44H83NO9P
chebi:120546				2-[(3-bromo-2-imidazo[1,2-a]pyrimidinyl)methylthio]-1,3-benzothiazole		FTRJWJWFHCFMSL-UHFFFAOYSA-N	InChI=1S/C14H9BrN4S2/c15-12-10(17-13-16-6-3-7-19(12)13)8-20-14-18-9-4-1-2-5-11(9)21-14/h1-7H,8H2	377.284	C1=CC=C2C(=C1)N=C(S2)SCC3=C(N4C=CC=NC4=N3)Br	C14H9BrN4S2				lincs	LSM-31989;	;formula	C14H9BrN4S2
chebi:89236				p-Menthan-1-ol		1-Methyl-4-(1-methylethyl)cyclohexanol	1-Methyl-4-(isopropyl)cyclohexan-1-ol	CMLYGGFIXXLYQT-UHFFFAOYSA-N	1-methyl-4-(propan-2-yl)cyclohexan-1-ol	p-Mentan-1-ol	CC(C)C1CCC(C)(CC1)O	trans-p-Menthan-1-ol	1-Methyl-4-(1-methylethyl)-Cyclohexanol	Dihydro-b-terpineol	4-Isopropyl-1-methylcyclohexanol	1-Methyl-4-(1-methylethyl)-cis-Cyclohexanol	C10H20O	InChI=1S/C10H20O/c1-8(2)9-4-6-10(3,11)7-5-9/h8-9,11H,4-7H2,1-3H3	1-Methyl-4-(1-methylethyl)cyclohexanol, 9CI	Dihydroterpineol	1-Methyl-4-(1-methylethyl)-Trans-Cyclohexanol	Cyclohexane, 1-methyl-4-(1-methylethyl)-, hydroxy deriv.	156.266				cas	21129-27-1;	;hmdb	HMDB37020;	;pmid	23454028;	;formula	C10H20O
chebi:130046				LSM-41597		UQIOGDUGITZYBI-ZODMCCGTSA-N	CN1CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CC4(CCCCC4)CC1=O)C)OC	InChI=1S/C28H39N3O5/c1-30-14-11-21-8-10-24(34-3)25(36-21)18-35-23-9-7-20(17-29)15-22(23)27(33)31(2)19-28(16-26(30)32)12-5-4-6-13-28/h7,9,15,21,24-25H,4-6,8,10-14,16,18-19H2,1-3H3/t21-,24+,25+/m1/s1	C28H39N3O5	497.627		chebi:35618		lincs	LSM-41597;	;formula	C28H39N3O5
chebi:6957				Mitraphylline		368.427	COC(=O)C1=CO[C@@H](C)[C@H]2CN3CC[C@@]4([C@@H]3C[C@H]12)C(=O)Nc1ccccc41	JMIAZDVHNCCPDM-DAFCLMLCSA-N	InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1	C21H24N2O4	Mitraphylline				cas	509-80-8;	;kegg	C09227;	;knapsack	C00001752;	;formula	C21H24N2O4
chebi:58020				2-aminoacrylate		InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)/p-1	2,3-didehydroalaninate	C3H4NO2	2-aminoprop-2-enoate	2-aminoacrylate anion	2-aminoprop-2-enoate anion	2-aminoacrylate(1-)	86.06940	alpha,beta-didehydroalaninate	NC(=C)C([O-])=O	UQBOJOOOTLPNST-UHFFFAOYSA-M	2-aminoprop-2-enoate(1-)		chebi:33558		formula	C3H4NO2
chebi:104609				N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		567.761	InChI=1S/C33H49N3O5/c1-6-17-35(5)22-31-24(2)21-36(25(3)23-37)33(39)29-20-28(34-32(38)19-27-13-8-7-9-14-27)15-16-30(29)41-26(4)12-10-11-18-40-31/h7-9,13-16,20,24-26,31,37H,6,10-12,17-19,21-23H2,1-5H3,(H,34,38)/t24-,25+,26+,31-/m0/s1	C33H49N3O5	CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@H](C)CO)C	HWWNGGYYBIBPCQ-PXFJVXAFSA-N		chebi:24995		lincs	LSM-15972;	;formula	C33H49N3O5
chebi:85252				N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoylethanolamine		C24H37NO2	N-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-ethanolamine	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(=O)NCCO	GEEHOLRSGZPBSM-KUBAVDMBSA-N	N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl ethanolamine	(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2-hydroxyethyl)docosa-4,7,10,13,16,19-hexaenamide	371.55610	Anandamide (22:6, n-3)	InChI=1S/C24H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-23H2,1H3,(H,25,27)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-	N-cis-4,7,10,13,16,19-docosahexanoylethanolamine		chebi:85281	chebi:15897		pmid	18227059;	;hmdb	HMDB13658;	;reaxys	7653452;	;formula	C24H37NO2;	;lipid_maps_instance	LMFA08040009
chebi:72185				phosphatidylserine O-34:2(1-)		PS O-34:2	744.9986	PS(O-34:2)	C40H75NO9P	phosphatidylserine(O-34:2)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68490		formula	C40H75NO9P
chebi:70192				2,3-bis(hydroxymethyl)-7-hydroxy-6-methoxy-1-tetralone		C13H16O5	COc1cc2C[C@@H](CO)[C@H](CO)C(=O)c2cc1O	WNTGJRDWTGWZJM-WPRPVWTQSA-N	(2R,3R)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1(2H)-one	252.26310	InChI=1S/C13H16O5/c1-18-12-3-7-2-8(5-14)10(6-15)13(17)9(7)4-11(12)16/h3-4,8,10,14-16H,2,5-6H2,1H3/t8-,10-/m0/s1		chebi:15734	chebi:35618	chebi:3992		pmid	21138310;	;formula	C13H16O5;	;reaxys	21220933
chebi:116124				N-(4-hydroxy-3,5-dimethylphenyl)-2,5-dimethyl-3-thiophenesulfonamide		CC1=CC(=CC(=C1O)C)NS(=O)(=O)C2=C(SC(=C2)C)C	C14H17NO3S2	IWORMWOSTFKLJS-UHFFFAOYSA-N	311.422	InChI=1S/C14H17NO3S2/c1-8-5-12(6-9(2)14(8)16)15-20(17,18)13-7-10(3)19-11(13)4/h5-7,15-16H,1-4H3		chebi:35358		lincs	LSM-27580;	;formula	C14H17NO3S2
chebi:1831				4-Glutathionyl cyclophosphamide		566.395	4-Glutathionyl cyclophosphamide	NC(CCC(=O)NC(CSC1CCOP(=O)(N1)N(CCCl)CCCl)C(=O)NCC(O)=O)C(O)=O	CXEDBYAXQXFDHD-UHFFFAOYSA-N	InChI=1S/C17H30Cl2N5O8PS/c18-4-6-24(7-5-19)33(31)23-14(3-8-32-33)34-10-12(16(28)21-9-15(26)27)22-13(25)2-1-11(20)17(29)30/h11-12,14H,1-10,20H2,(H,21,28)(H,22,25)(H,23,31)(H,26,27)(H,29,30)	C17H30Cl2N5O8PS		chebi:16670		kegg	C11583;	;formula	C17H30Cl2N5O8PS
chebi:81814				Prohydrojasmon		CCCCC[C@@H]1[C@@H](CC(=O)OCCC)CCC1=O	C15H26O3	254.36510	IPDFPNNPBMREIF-CHWSQXEVSA-N	InChI=1S/C15H26O3/c1-3-5-6-7-13-12(8-9-14(13)16)11-15(17)18-10-4-2/h12-13H,3-11H2,1-2H3/t12-,13-/m1/s1				cas	178602-66-9;	;kegg	C18538;	;formula	C15H26O3
chebi:36488				dammarane		OORMXZNMRWBSTK-LGFJJATJSA-N	C30H54	414.74980	InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3/t22-,23-,24-,25+,26-,28+,29-,30-/m1/s1	dammarane	[H][C@@]1(CC[C@]2(C)[C@]1([H])CC[C@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]21C)[C@H](C)CCCC(C)C				cas	545-22-2;	;beilstein	2530192;	;formula	C30H54
chebi:2789				apraclonidine hydrochloride		2-((4-Amino-2,6-dichlorophenyl)imino)imidazolidine monohydrochloride	2,6-Dichloro-N(1)-(2-imidazolidinylidene)-1,4-benzenediamine hydrochloride	C9H10Cl2N4.HCl	apraclonidinum	281.56900	3,5-Dichloro-4-(2-imidazolidinylidenimino)aniline hydrochloride	Apraclonidine HCl	C9H11Cl3N4	p-Aminoclonidine Hydrochloride	apraclonidine	InChI=1S/C9H10Cl2N4.ClH/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;/h3-4H,1-2,12H2,(H2,13,14,15);1H	Cl.Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1	2,6-Dichloro-N(1)-(4,5-dihydro-1H-imidazol-2-yl)-1,4-benzenediamine monohydrochloride	OTQYGBJVDRBCHC-UHFFFAOYSA-N	2-(4-Amino-2,6-dichlorophenylimino)imidazolidine hydrochloride	apraclonidina				cas	73218-79-8;	;drugbank	DB00964;	;kegg	D01008;	;beilstein	8802997;	;formula	C9H10Cl2N4.HCl	C9H11Cl3N4
chebi:104973				5-bromo-N-[(5-nitro-2-thiophenyl)methylideneamino]-3-pyridinecarboxamide		InChI=1S/C11H7BrN4O3S/c12-8-3-7(4-13-5-8)11(17)15-14-6-9-1-2-10(20-9)16(18)19/h1-6H,(H,15,17)	YEDSXCJEAFAHKT-UHFFFAOYSA-N	C1=C(SC(=C1)[N+](=O)[O-])C=NNC(=O)C2=CC(=CN=C2)Br	C11H7BrN4O3S	355.168		chebi:25529		lincs	LSM-16336;	;formula	C11H7BrN4O3S
chebi:93320				1-[4-(4-phenylmethoxyphenyl)-2-thiazolyl]-4-piperidinecarboxamide		C22H23N3O2S	UYSMPENUGIWEPP-UHFFFAOYSA-N	393.504	C1CN(CCC1C(=O)N)C2=NC(=CS2)C3=CC=C(C=C3)OCC4=CC=CC=C4	InChI=1S/C22H23N3O2S/c23-21(26)18-10-12-25(13-11-18)22-24-20(15-28-22)17-6-8-19(9-7-17)27-14-16-4-2-1-3-5-16/h1-9,15,18H,10-14H2,(H2,23,26)		chebi:48592		lincs	LSM-3679;	;formula	C22H23N3O2S
chebi:38912				Ro 31-8220		C25H23N5O2S	Ro 31 8220	Cn1cc(C2=C(C(=O)NC2=O)c2cn(CCCSC(N)=N)c3ccccc23)c2ccccc12	DSXXEELGXBCYNQ-UHFFFAOYSA-N	InChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)	3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl carbamimidothioate	457.54862	3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl imidothiocarbamate		chebi:55417		beilstein	5366323;	;cas	125314-64-9;	;lincs	LSM-2125;	;formula	C25H23N5O2S
chebi:55512				erlose		FVVCFHXLWDDRHG-KKNDGLDKSA-N	beta-D-fructofuranosyl alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranoside	Glucosylsucrose	504.43710	Sucrosylglucose	C18H32O16	OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C18H32O16/c19-1-5-8(23)10(25)12(27)16(30-5)32-14-7(3-21)31-17(13(28)11(14)26)34-18(4-22)15(29)9(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15+,16-,17-,18+/m1/s1				beilstein	1443467;	;cas	13101-54-7;	;kegg	G00517;	;formula	C18H32O16
chebi:75037				vilanterol		InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1	C24H33Cl2NO5	486.42900	vilanterolum	vilanterol	4-{(1R)-2-[(6-{2-[(2,6-dichlorobenzyl)oxy]ethoxy}hexyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol	OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCOCc1c(Cl)cccc1Cl	DAFYYTQWSAWIGS-DEOSSOPVSA-N	GW642444x	GW-642444x		chebi:22743	chebi:25698	chebi:23697		wikipedia	Vilanterol;	;kegg	D09696;	;formula	C24H33Cl2NO5;	;cas	503068-34-6;	;pmid	23284643	22955035	23830094	22241764	23569370	23043183	23348973;	;reaxys	11820500
chebi:124924				N-(1-cyclohexyl-4-piperidinyl)-6-methoxy-7-[3-(1-piperidinyl)propoxy]-2-(4-propan-2-yl-1,4-diazepan-1-yl)-4-quinazolinamine		621.901	OUKWLRHRXOPODD-UHFFFAOYSA-N	C36H59N7O2	InChI=1S/C36H59N7O2/c1-28(2)41-19-10-20-43(24-23-41)36-38-32-27-34(45-25-11-18-40-16-8-5-9-17-40)33(44-3)26-31(32)35(39-36)37-29-14-21-42(22-15-29)30-12-6-4-7-13-30/h26-30H,4-25H2,1-3H3,(H,37,38,39)	CC(C)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCN(CC4)C5CCCCC5)OC)OCCCN6CCCCC6				lincs	LSM-36368;	;formula	C36H59N7O2
chebi:91851				N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-1-piperidinyl)-2-phenylacetamide		C22H26N2O3	CC1CCCN(C1)C(C2=CC=CC=C2)C(=O)NC3=CC4=C(C=C3)OCCO4	ZPVUAOURUGLWNO-UHFFFAOYSA-N	InChI=1S/C22H26N2O3/c1-16-6-5-11-24(15-16)21(17-7-3-2-4-8-17)22(25)23-18-9-10-19-20(14-18)27-13-12-26-19/h2-4,7-10,14,16,21H,5-6,11-13,15H2,1H3,(H,23,25)	366.454		chebi:22475		lincs	LSM-1774;	;formula	C22H26N2O3
chebi:123334				1-[[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]-3-phenylthiourea		C1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)Cl)SCC(=O)NNC(=S)NC4=CC=CC=C4	OFPIMIXOXATTEG-UHFFFAOYSA-N	495.023	InChI=1S/C23H19ClN6OS2/c24-17-11-13-19(14-12-17)30-21(16-7-3-1-4-8-16)27-29-23(30)33-15-20(31)26-28-22(32)25-18-9-5-2-6-10-18/h1-14H,15H2,(H,26,31)(H2,25,28,32)	C23H19ClN6OS2				lincs	LSM-34777;	;formula	C23H19ClN6OS2
chebi:110872				N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		605.788	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC	InChI=1S/C31H47N3O7S/c1-22-19-34(23(2)21-35)31(36)28-18-25(32(4)5)11-16-29(28)41-24(3)10-8-9-17-40-30(22)20-33(6)42(37,38)27-14-12-26(39-7)13-15-27/h11-16,18,22-24,30,35H,8-10,17,19-21H2,1-7H3/t22-,23+,24+,30-/m0/s1	C31H47N3O7S	OKIGVZMNGZVCJM-YTNVWYNJSA-N		chebi:24995		lincs	LSM-22316;	;formula	C31H47N3O7S
chebi:114113				(2S)-2-[(4S,5S)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-8-(3-pyridinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C20H27N3O4S/c1-14-12-23(15(2)13-24)28(25,26)20-7-6-16(17-5-4-8-22-10-17)9-18(20)27-19(14)11-21-3/h4-10,14-15,19,21,24H,11-13H2,1-3H3/t14-,15-,19+/m0/s1	GQINMCYFQWJTAV-YZVOILCLSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CC=C3)O[C@@H]1CNC)[C@@H](C)CO	405.513	C20H27N3O4S		chebi:35618		lincs	LSM-25545;	;formula	C20H27N3O4S
chebi:581				1-(p-Hydroxyphenyl)ethylamine		InChI=1S/C8H11NO/c1-6(9)7-2-4-8(10)5-3-7/h2-6,10H,9H2,1H3	C8H11NO	CDQPLIAKRDYOCB-UHFFFAOYSA-N	137.179	1-(p-Hydroxyphenyl)ethylamine	CC(N)c1ccc(O)cc1				kegg	C03473;	;formula	C8H11NO
chebi:52186				oxazine-1		C20H26N3O	324.43990	Oxazine 1	3,7-bis(diethylamino)phenoxazin-5-ium	OELZFJUWWFRWLC-UHFFFAOYSA-N	CCN(CC)c1ccc2nc3ccc(cc3[o+]c2c1)N(CC)CC	InChI=1S/C20H26N3O/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17/h9-14H,5-8H2,1-4H3/q+1				cas	47367-75-9;	;formula	C20H26N3O
chebi:39329				etoxazole		Etoxazole	InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3	IXSZQYVWNJNRAL-UHFFFAOYSA-N	2-(2,6-difluorophenyl)-4-(4-(1,1-dimethylethyl)-2-ethoxyphenyl)-4,5-dihydrooxazole	C21H23F2NO2	4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole	359.40967	CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C				beilstein	8930214;	;cas	153233-91-1;	;kegg	C18495;	;formula	C21H23F2NO2
chebi:17826		chebi:6866	chebi:90096	chebi:25278		methylarsonous acid		123.97080	OXBIRPQQKCQWGV-UHFFFAOYSA-N	Methanearsonous acid	Methylarsonous acid	MMA(III)	Monomethylarsonous acid	methylarsonous acid	C[As](O)O	MeAs(OH)2	Mma(III)	Methylarsonite	CH5AsO2	MMAIII	InChI=1S/CH5AsO2/c1-2(3)4/h3-4H,1H3	monomethylarsenous acid				um-bbd_compid	c0772;	;kegg	C07295;	;hmdb	HMDB12259;	;formula	CH5AsO2;	;cas	25400-23-1;	;metacyc	METHYLARSONITE;	;pmid	24915088	25092648	10698679	21193388	16581540	24091636	22398986;	;reaxys	2231128
chebi:132687				phosphatidylglycerol 38:1		Phosphatidylglycerol(38:1)	300.157	C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*	PG 38:1	C44H85O10P	PG(38:1)		chebi:17517		formula	C44H85O10P
chebi:69285				suvanine's sodium salt		C25H37NaO5S	InChI=1S/C25H38O5S.Na/c1-23(2)12-5-13-25(4)21(23)10-14-24(3)20(8-6-18-11-15-29-16-18)19(7-9-22(24)25)17-30-31(26,27)28;/h11,15-17,20-22H,5-10,12-14H2,1-4H3,(H,26,27,28);/q;+1/p-1/b19-17+;/t20-,21-,22-,24+,25-;/m0./s1	472.61300	LCLILMARVYROOR-VNINRLMRSA-M	[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCc4ccoc4)\\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\\OS([O-])(=O)=O	Sodium (E)-[(8alpha,13E,14alpha)-14-{2-[(2S)-2-hydroxy-5-oxo-2,5-dihydro-3-furanyl]ethyl}-8-methylpodocarpan-13-ylidene]methyl sulfate				pmid	21827183;	;formula	C25H37NaO5S
chebi:124638				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC=C(C=C3)OC)[C@@H](C)CO	C26H37N3O6S	LGLVDFRSUGWNCV-MHPIHPPYSA-N	519.656	InChI=1S/C26H37N3O6S/c1-18-14-29(19(2)17-30)26(31)13-21-12-22(27-36(5,32)33)8-11-24(21)35-25(18)16-28(3)15-20-6-9-23(34-4)10-7-20/h6-12,18-19,25,27,30H,13-17H2,1-5H3/t18-,19-,25-/m0/s1		chebi:35358		lincs	LSM-36080;	;formula	C26H37N3O6S
chebi:127208				[(8R,9S,10R)-9-[4-(3-fluorophenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		C28H31FN2O3S	InChI=1S/C28H31FN2O3S/c1-20-7-2-3-10-27(20)35(33,34)30-15-4-5-16-31-25(18-30)28(26(31)19-32)22-13-11-21(12-14-22)23-8-6-9-24(29)17-23/h2-3,6-14,17,25-26,28,32H,4-5,15-16,18-19H2,1H3/t25-,26-,28-/m0/s1	494.623	DURNFEIZIYTKLU-NSVAZKTRSA-N	CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F				lincs	LSM-38768;	;formula	C28H31FN2O3S
chebi:128572				N-(2-aminophenyl)-4-[[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-[4-(2-thiazolyl)phenyl]methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		InChI=1S/C40H42N6O5S/c1-25-21-46(26(2)24-47)40(50)31-7-6-10-34(44-38(49)29-15-17-30(18-16-29)39-42-19-20-52-39)36(31)51-35(25)23-45(3)22-27-11-13-28(14-12-27)37(48)43-33-9-5-4-8-32(33)41/h4-20,25-26,35,47H,21-24,41H2,1-3H3,(H,43,48)(H,44,49)/t25-,26-,35+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=C(C=C3)C4=NC=CS4)O[C@@H]1CN(C)CC5=CC=C(C=C5)C(=O)NC6=CC=CC=C6N)[C@@H](C)CO	C40H42N6O5S	UIWHTZIAIXNFGN-SFXKCFQESA-N	718.866		chebi:22702		lincs	LSM-40126;	;formula	C40H42N6O5S
chebi:106539				1-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)OC[C@H]1C)C)OC)C	XAICKZHKLVEFIU-GLDPYIMESA-N	InChI=1S/C27H36N4O5/c1-6-25(32)31-15-18(2)24(35-5)16-30(4)26(33)22-13-12-21(14-23(22)36-17-19(31)3)29-27(34)28-20-10-8-7-9-11-20/h7-14,18-19,24H,6,15-17H2,1-5H3,(H2,28,29,34)/t18-,19+,24-/m0/s1	496.600	C27H36N4O5		chebi:24995		lincs	LSM-17897;	;formula	C27H36N4O5
chebi:87546				beta-ionone 5,6-epoxide		4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-one	ZTJZJYUGOJYHCU-UHFFFAOYSA-N	208.29670	CC(=O)C=CC12OC1(C)CCCC2(C)C	4-(1',2'-epoxy-2',6',6'-trimethyl-2'-cyclohex-1'-yl)-3-buten-2-one	C13H20O2	InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3		chebi:32955		cas	23267-57-4;	;reaxys	22025279;	;formula	C13H20O2
chebi:77584				(R)-tosufloxacin		404.34260	WUWFMDMBOJLQIV-SNVBAGLBSA-N	InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)/t10-/m1/s1	C19H15F3N4O3	7-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid	N[C@@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F		chebi:77581		formula	C19H15F3N4O3
chebi:73864				N-\{alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc\}-DHPE		2-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosylamino]ethyl (2S)-2,3-bis(hexadecyloxy)propyl hydrogen phosphate	C121H214N7O67P	LIUXCUFZSFYRPG-ZSNYFJBZSA-N	[H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)OCCCCCCCCCCCCCCCC	2869.97430	InChI=1S/C121H214N7O67P/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-171-51-62(172-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)52-177-196(169,170)176-40-37-122-109-78(125-58(5)139)89(154)100(69(47-133)178-109)187-110-79(126-59(6)140)90(155)103(72(50-136)181-110)190-115-99(164)106(191-117-108(96(161)85(150)68(46-132)180-117)193-112-81(128-61(8)142)92(157)102(71(49-135)183-112)189-114-98(163)94(159)87(152)75(186-114)55-175-121(119(167)168)42-64(144)77(124-57(4)138)105(195-121)83(148)66(146)44-130)88(153)73(184-115)53-173-116-107(95(160)84(149)67(45-131)179-116)192-111-80(127-60(7)141)91(156)101(70(48-134)182-111)188-113-97(162)93(158)86(151)74(185-113)54-174-120(118(165)166)41-63(143)76(123-56(3)137)104(194-120)82(147)65(145)43-129/h62-117,122,129-136,143-164H,9-55H2,1-8H3,(H,123,137)(H,124,138)(H,125,139)(H,126,140)(H,127,141)(H,128,142)(H,165,166)(H,167,168)(H,169,170)/t62-,63+,64+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86+,87+,88-,89-,90-,91-,92-,93+,94+,95+,96+,97-,98-,99+,100-,101-,102-,103-,104-,105-,106+,107+,108+,109?,110+,111+,112+,113+,114+,115+,116+,117-,120-,121-/m1/s1		chebi:73866		pmid	23115339;	;formula	C121H214N7O67P
chebi:75084				tridecanoic-d25 acid		InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2	C13H26O2	239.49840	SZHOJFHSIKHZHA-VVZIYBSUSA-N	((2)H25)tridecanoic acid	[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(O)=O		chebi:15904	chebi:39418	chebi:75427		chemspider	24533007;	;formula	C13H26O2
chebi:31011		chebi:25890	chebi:14751		valerate		n-propylacetate	NQPDZGIKBAWPEJ-UHFFFAOYSA-M	pentanoate	C5H9O2	CH3-[CH2]3-COO(-)	101.12376	InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1	pentanoic acid, ion(1-)	CCCCC([O-])=O		chebi:58951	chebi:58954		beilstein	3903735;	;gmelin	325619;	;formula	C5H9O2;	;cas	10023-74-2;	;pmid	17314444	18783570;	;reaxys	3903735
chebi:121533				(5R)-3'-phenyl-1-(phenylmethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione		C28H26N4O3	BEXWSKNRHHXTRK-ITCMONMYSA-N	466.532	InChI=1S/C28H26N4O3/c33-25-28(26(34)32(27(35)29-25)18-20-9-3-1-4-10-20)17-21-11-7-8-14-23(21)31-16-15-30(19-24(28)31)22-12-5-2-6-13-22/h1-14,24H,15-19H2,(H,29,33,35)/t24?,28-/m1/s1	C1CN2C(CN1C3=CC=CC=C3)[C@]4(CC5=CC=CC=C52)C(=O)NC(=O)N(C4=O)CC6=CC=CC=C6				lincs	LSM-32976;	;formula	C28H26N4O3
chebi:103891				6-(2-methoxyphenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-thiazolo[4,5-d]pyrimidin-7-one		InChI=1S/C19H15N3O2S3/c1-11-7-3-4-8-12(11)21-16-15(27-19(21)26)17(23)22(18(25)20-16)13-9-5-6-10-14(13)24-2/h3-10H,1-2H3,(H,20,25)	MJVUHJPNTJMSAN-UHFFFAOYSA-N	CC1=CC=CC=C1N2C3=C(C(=O)N(C(=S)N3)C4=CC=CC=C4OC)SC2=S	C19H15N3O2S3	413.540		chebi:51683		lincs	LSM-15244;	;formula	C19H15N3O2S3
chebi:28866		chebi:6458	chebi:25467	chebi:26892		tetracosanoic acid		Lignozerinsaeure	Lignoceric acid	CCCCCCCCCCCCCCCCCCCCCCCC(O)=O	CH3-[CH2]22-COOH	tetraicosanoic acid	tetracosoic acid	n-tetracosanoic acid	InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)	tetracosanoic acid	368.63670	C24H48O2	tetraeicosanoic acid	tetracosanic acid	Tetracosanoic acid	QZZGJDVWLFXDLK-UHFFFAOYSA-N	Tetracosansaeure		chebi:27283	chebi:39418		wikipedia	Lignoceric_acid;	;kegg	C08320;	;formula	C24H48O2;	;lipid_maps_instance	LMFA01010024;	;beilstein	1728237;	;metacyc	TETRACOSANOATE;	;knapsack	C00001223;	;reaxys	1728237;	;cas	557-59-5;	;hmdb	HMDB02003;	;gmelin	107095;	;pmid	23871298	3174658	21781003	23157011	23394615	24491713	23019902
chebi:52911				sodium green(4-)		3,3'-{1,4,10-trioxa-7,13-diazacyclopentadecane-7,13-diylbis[(2,5-dimethoxy-4,1-phenylene)carbamoyl]}bis[6-(2,7-dichloro-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate]	VTVJOXUQMSDIAV-UHFFFAOYSA-J	1370.96800	sodium green anion	sodium green tetraanion	C68H52Cl4N4O19	InChI=1S/C68H56Cl4N4O19/c1-87-59-27-49(61(89-3)25-47(59)73-65(81)33-5-7-35(37(19-33)67(83)84)63-39-21-43(69)51(77)29-55(39)94-56-30-52(78)44(70)22-40(56)63)75-9-13-91-14-10-76(12-16-93-18-17-92-15-11-75)50-28-60(88-2)48(26-62(50)90-4)74-66(82)34-6-8-36(38(20-34)68(85)86)64-41-23-45(71)53(79)31-57(41)95-58-32-54(80)46(72)24-42(58)64/h5-8,19-32,77,79H,9-18H2,1-4H3,(H,73,81)(H,74,82)(H,83,84)(H,85,86)/p-4	COc1cc(N2CCOCCOCCN(CCOCC2)c2cc(OC)c(NC(=O)c3ccc(c(c3)C([O-])=O)-c3c4cc(Cl)c([O-])cc4oc4cc(=O)c(Cl)cc34)cc2OC)c(OC)cc1NC(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc(Cl)c([O-])cc2oc2cc(=O)c(Cl)cc12				formula	C68H52Cl4N4O19
chebi:113417				(8R,9S)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		InChI=1S/C26H39N5O5/c1-19-13-31(20(2)17-32)25(33)9-5-10-30-15-22(27-28-30)18-36-24(19)16-29(3)14-21-7-4-8-23-26(21)35-12-6-11-34-23/h4,7-8,15,19-20,24,32H,5-6,9-14,16-18H2,1-3H3/t19-,20+,24-/m1/s1	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)N=N2)[C@@H](C)CO	501.619	C26H39N5O5	ATOJIXFYNQCGDG-JXALWOEJSA-N		chebi:24995		lincs	LSM-24827;	;formula	C26H39N5O5
chebi:131212				2-[(2R,4aR,12aS)-5-methyl-8-[[(4-methylanilino)-oxomethyl]amino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide		534.528	C26H29F3N4O5	PPTVZYJXLGYDRY-SYYKKAFVSA-N	InChI=1S/C26H29F3N4O5/c1-15-3-5-16(6-4-15)31-25(36)32-17-7-10-21-19(11-17)24(35)33(2)20-9-8-18(38-22(20)13-37-21)12-23(34)30-14-26(27,28)29/h3-7,10-11,18,20,22H,8-9,12-14H2,1-2H3,(H,30,34)(H2,31,32,36)/t18-,20-,22-/m1/s1	CC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@@H](CC[C@@H](O4)CC(=O)NCC(F)(F)F)N(C3=O)C				lincs	LSM-12698;	;formula	C26H29F3N4O5
chebi:52059				hetacillin(1-)		388.46100	6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]penicillanate	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)c1ccccc1)C([O-])=O	(2S,5R,6R)-6-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/p-1/t11-,12-,13+,16-/m1/s1	C19H22N3O4S	DXVUYOAEDJXBPY-NFFDBFGFSA-M	6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-2,2-dimethylpenam-3alpha-carboxylate		chebi:51356		beilstein	5405766;	;formula	C19H22N3O4S
chebi:28063		chebi:25623	chebi:10611	chebi:44697		o-xylene		o-Xylol	1,2-xylene	o-Dimethylbenzene	106.16500	CTQNGGLPUBDAKN-UHFFFAOYSA-N	o-Methyltoluene	ORTHO-XYLENE	C8H10	InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3	3,4-xylene	Cc1ccccc1C	1,2-dimethylbenzene	2-xylene	o-Xylene	1,2-Dimethylbenzol		chebi:27338		wikipedia	O-Xylene;	;um-bbd_compid	c0248;	;pdbechem	OXE;	;kegg	C07212;	;formula	C8H10;	;beilstein	1815558;	;metacyc	CPD-1421;	;reaxys	1815558;	;cas	95-47-6;	;hmdb	HMDB59851;	;gmelin	67796;	;drugbank	DB03029;	;pmid	24246944	22960059
chebi:75504				pyranoside		179.14794	OCC1OC(O[*])C(O)C(O)C1O	a pyranoside	C6H11O6				kegg	C15594;	;metacyc	Pyranosides;	;formula	C6H11O6
chebi:133604				leukotriene D3		InChI=1S/C25H42N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h9-13,16,20-22,28H,2-8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/p-1/b10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1	SBFPHBDUKAKWJL-OGQVOSTCSA-M	C(=C/CCCCCCCC)/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(NCC(=O)[O-])=O	C25H41N2O6S	497.670				pmid	6780563	6116705;	;formula	C25H41N2O6S
chebi:115813				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide		InChI=1S/C31H35N5O4S/c1-20-16-36(17-22-11-13-32-14-12-22)21(2)19-40-26-10-9-23(15-24(26)31(38)35(3)18-27(20)39-4)33-29(37)30-34-25-7-5-6-8-28(25)41-30/h5-15,20-21,27H,16-19H2,1-4H3,(H,33,37)/t20-,21+,27-/m0/s1	VDJCKUULTDNAAX-ISCCLHIJSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CC=NC=C5	573.708	C31H35N5O4S		chebi:24995		lincs	LSM-27270;	;formula	C31H35N5O4S
chebi:94882				1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-10-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		C35H36F3N5O5	663.687	VOMUYBKWHUZOKW-DGIFUFQNSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)C(=O)NC5=CC=C(C=C5)C(F)(F)F)[C@@H](C)CO	InChI=1S/C35H36F3N5O5/c1-21-18-43(22(2)20-44)32(45)27-11-7-13-29(41-33(46)40-28-12-6-9-23-8-4-5-10-26(23)28)31(27)48-30(21)19-42(3)34(47)39-25-16-14-24(15-17-25)35(36,37)38/h4-17,21-22,30,44H,18-20H2,1-3H3,(H,39,47)(H2,40,41,46)/t21-,22+,30+/m1/s1				lincs	LSM-6101;	;formula	C35H36F3N5O5
chebi:104382				N-[(5S,6S,9S)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		OQUNXXZCDPSMLO-XHNVNVPESA-N	InChI=1S/C28H35N3O5/c1-18-15-31(27(33)21-10-11-21)19(2)17-36-24-14-22(29-26(32)20-8-6-5-7-9-20)12-13-23(24)28(34)30(3)16-25(18)35-4/h5-9,12-14,18-19,21,25H,10-11,15-17H2,1-4H3,(H,29,32)/t18-,19-,25+/m0/s1	493.596	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4	C28H35N3O5		chebi:24995		lincs	LSM-15746;	;formula	C28H35N3O5
chebi:71392				tetracycline(1-)		[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C([O-])[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C	443.42660	(1S,4aS,11S,11aS,12aS)-3-carbamoyl-1-(dimethylazaniumyl)-4a,7,11-trihydroxy-11-methyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracene-2,5-diolate	tetracycline anion	C22H23N2O8	OFVLGDICTFRJMM-WESIUVDSSA-M	InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/p-1/t9-,10-,15-,21+,22-/m0/s1				formula	C22H23N2O8
chebi:62183				beta-anthropyranose		anthrose	4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucose	C12H23NO6	277.31410	CO[C@H]1[C@H](O)O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1O	InChI=1S/C12H23NO6/c1-6-8(13-7(14)5-12(2,3)17)9(15)10(18-4)11(16)19-6/h6,8-11,15-17H,5H2,1-4H3,(H,13,14)/t6-,8-,9+,10-,11-/m1/s1	4,6-dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-beta-D-glucopyranose	4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-beta-D-glucopyranose	XXOSQKWOPXPGQY-WVTGURRWSA-N	beta-anthrose				pmid	17133642	18563936	19793896	20675481	19226390	18562275	15152001	21571994	15922317	17661521	18155682	18245286;	;formula	C12H23NO6;	;reaxys	10015270
chebi:16215		chebi:8154	chebi:39856	chebi:14820		phosphonate(2-)		HO3P	79.97990	phosphonate	[H]P([O-])([O-])=O	hydridotrioxidophosphate(2-)	hydridotrioxophosphate(2-)	Phosphonate	ABLZXFCXXLZCGV-UHFFFAOYSA-L	InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-2	[PHO3](2-)	PHO3(2-)	PHOSPHONATE				kegg	C06701;	;gmelin	1618;	;metacyc	PHOSPHONATE;	;formula	HO3P;	;pdbechem	2PO
chebi:38069		chebi:34658	chebi:23421		cyanazine		2-[[4-chloro-6-(ethylamino)-s-triazin-2-yl]amino]-2-methylpropionitrile	2-([4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino)-2-methylpropanenitrile	2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylpropanenitrile	InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)	CCNc1nc(Cl)nc(NC(C)(C)C#N)n1	MZZBPDKVEFVLFF-UHFFFAOYSA-N	C9H13ClN6	240.69266	2-Chloro-4-(1-cyano-1-methylethylamino)-6-ethylamine-1,3,5-triazine	Bladex	Fortrol	2-chloro-4-(1-cyano-1-methylethylamino)-6-ethylamino-1,3,5-triazine	Cyanazine		chebi:38176		um-bbd_compid	c0176;	;kegg	C14299;	;formula	240.69266	C9H13ClN6;	;pesticides	cyanazine;	;beilstein	615509;	;cas	21725-46-2;	;pmid	24631619	16882534	24607126	23762632;	;reaxys	615509
chebi:835				2'-deoxy-5-hydroxymethyl-CDP		RQKDPSTWKKMBPM-XLPZGREQSA-N	2'-deoxy-5-hydroxymethylcytidine 5'-diphosphate	417.20312	2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate	diphosphoric acid mono-(5-hydroxymethyl-2'-deoxy-cytidin-5'-yl ester)	Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1	C10H17N3O11P2	2'-deoxy-5-(hydroxymethyl)cytidine 5'-(trihydrogen diphosphate)	InChI=1S/C10H17N3O11P2/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(23-8)4-22-26(20,21)24-25(17,18)19/h2,6-8,14-15H,1,3-4H2,(H,20,21)(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1		chebi:37037		beilstein	64127;	;kegg	C11038;	;reaxys	64127;	;formula	C10H17N3O11P2
chebi:66542				lancifodilactone F		GFRDTMTUJTYIJJ-IUSUREMMSA-N	(2S)-2-{(3R,3aR,5aR,7R,8S,10aS,10bS)-8-[(2S)-1,2-dihydroxypropan-2-yl]-3a,10b-dimethyl-5'-oxotetradecahydro-1H,3'H-spiro[cyclohepta[e]indene-7,2'-furan]-3-yl}propanoic acid	[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(C)[C@@]1([H])CC[C@@]([H])([C@](C)(O)CO)[C@@]1(CCC(=O)O1)C2)[C@H](C)C(O)=O	InChI=1S/C25H40O6/c1-15(21(28)29)17-8-11-23(3)18-5-6-19(24(4,30)14-26)25(12-9-20(27)31-25)13-16(18)7-10-22(17,23)2/h15-19,26,30H,5-14H2,1-4H3,(H,28,29)/t15-,16+,17+,18-,19-,22+,23-,24+,25+/m0/s1	436.58150	C25H40O6		chebi:37581	chebi:25384		pmid	15787482	22133065	18303901;	;formula	C25H40O6;	;reaxys	10049664
chebi:75823				myricetin 3-O-alpha-D-glucopyranoside		FOHXFLPXBUAOJM-QUCXHVEGSA-N	5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl alpha-D-glucopyranoside	C21H20O13	InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21-/m1/s1	OC[C@H]1O[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	480.37570		chebi:22390		reaxys	5895102;	;formula	C21H20O13
chebi:75339				2-benzoylbenzene-1,4-diyl bis(4-bromo-3-nitrobenzoate)		[O-][N+](=O)c1cc(ccc1Br)C(=O)Oc1ccc(OC(=O)c2ccc(Br)c(c2)[N+]([O-])=O)c(c1)C(=O)c1ccccc1	C27H14Br2N2O9	2-benzoylbenzene-1,4-diyl bis(4-bromo-3-nitrobenzoate)	InChI=1S/C27H14Br2N2O9/c28-20-9-6-16(12-22(20)30(35)36)26(33)39-18-8-11-24(19(14-18)25(32)15-4-2-1-3-5-15)40-27(34)17-7-10-21(29)23(13-17)31(37)38/h1-14H	2-benzoyl-1,4-phenylene bis(4-bromo-3-nitrobenzoate)	HHEAKHAQGNBWFY-UHFFFAOYSA-N	670.21600		chebi:36054	chebi:22726		formula	C27H14Br2N2O9
chebi:65641				Cleistanone(rac)		rac-1-hydroxy-2a-methoxy-2-(-hydroxymethyl)-6,7-dimethoxy-4-(3,4-methylenedioxy-phenyl)-3-naphthoic acid-gamma-lactone	XURLTFUKDPZAPN-UHFFFAOYSA-N	410.37350	COC1OC(=O)c2c1c(O)c1cc(OC)c(OC)cc1c2-c1ccc2OCOc2c1	InChI=1S/C22H18O8/c1-25-14-7-11-12(8-15(14)26-2)20(23)19-18(21(24)30-22(19)27-3)17(11)10-4-5-13-16(6-10)29-9-28-13/h4-8,22-23H,9H2,1-3H3	C22H18O8				pmid	14600376;	;formula	C22H18O8
chebi:81302				Piperidione		3,3-Diethyl-2,4-dioxopiperidine	169.22090	InChI=1S/C9H15NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h3-6H2,1-2H3,(H,10,12)	C9H15NO2	CCC1(CC)C(=O)CCNC1=O	RGEVWUKXWFOAID-UHFFFAOYSA-N				cas	77-03-2;	;kegg	C17730;	;formula	C9H15NO2
chebi:63415		chebi:36519		glycodiaosylceramide		glycodiaosylceramides	ceramide dihexoside	ceramide dihexosides		chebi:36520		formula	
chebi:65180				GDP(2-)		Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O	C10H13N5O11P2	guanosine 5'-diphosphate(2-)	QGWNDRXFNXRZMB-UUOKFMHZSA-L	guanosine 5'-diphosphate dianion	InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1	441.18460	GDP dianion	5'-O-{[(hydroxyphosphinato)oxy]phosphinato}guanosine				formula	C10H13N5O11P2
chebi:115689				2-[fluoro(trifluoromethoxy)methyl]-6-methyl-1H-benzimidazole		248.177	C10H8F4N2O	CC1=CC2=C(C=C1)N=C(N2)C(OC(F)(F)F)F	InChI=1S/C10H8F4N2O/c1-5-2-3-6-7(4-5)16-9(15-6)8(11)17-10(12,13)14/h2-4,8H,1H3,(H,15,16)	DCLOSCFPNJJECN-UHFFFAOYSA-N				lincs	LSM-27146;	;formula	C10H8F4N2O
chebi:82761				defensin		defensins		chebi:15841		
chebi:131016				(2R,3R)-N-cyclohexyl-1-(cyclopentylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide		C25H37N3O2	411.581	C1CCC(CC1)NC(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4CCCC4)CO)C5=CC=CC=C5	InChI=1S/C25H37N3O2/c29-16-22-23(20-11-3-1-4-12-20)25(28(22)15-19-9-7-8-10-19)17-27(18-25)24(30)26-21-13-5-2-6-14-21/h1,3-4,11-12,19,21-23,29H,2,5-10,13-18H2,(H,26,30)/t22-,23+/m0/s1	OHRZRQPSTZYOKV-XZOQPEGZSA-N				lincs	LSM-42564;	;formula	C25H37N3O2
chebi:105788				N-(3-chlorophenyl)-2-[1-(3,4-dimethylphenyl)-4-oxo-5-pyrazolo[3,4-d]pyrimidinyl]acetamide		CC1=C(C=C(C=C1)N2C3=C(C=N2)C(=O)N(C=N3)CC(=O)NC4=CC(=CC=C4)Cl)C	ZCWDKCQSVXFIKL-UHFFFAOYSA-N	C21H18ClN5O2	407.854	InChI=1S/C21H18ClN5O2/c1-13-6-7-17(8-14(13)2)27-20-18(10-24-27)21(29)26(12-23-20)11-19(28)25-16-5-3-4-15(22)9-16/h3-10,12H,11H2,1-2H3,(H,25,28)				lincs	LSM-17150;	;formula	C21H18ClN5O2
chebi:16625		chebi:19683	chebi:14604	chebi:6882		methylmalonyl-CoA		Methylmalonyl coenzyme A	2-methyl-3-oxopropanoyl-CoAs	Methylmalonyl-CoA	CC(C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	2-Methylmalonyl-CoA	Methylmalonyl coemzyme A	MZFOKIKEPGUZEN-FBMOWMAESA-N	InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12?,13-,16-,17-,18+,22-/m1/s1	methylmalonyl coenzyme A	3'-phosphoadenosine 5'-[3-(3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl) dihydrogen diphosphate]	867.60700	C25H40N7O19P3S	2-methylmalonyl-CoA		chebi:25136		wikipedia	Methylmalonyl-CoA;	;pdbechem	MCA;	;kegg	C02557;	;hmdb	HMDB01269;	;formula	C25H40N7O19P3S;	;cas	1264-45-5;	;reaxys	78364;	;metacyc	Methylmalonyl-CoA;	;pmid	24329397	24568291
chebi:91711				(2S)-2-phenyl-1-cyclopropanamine		133.191	C9H11N	InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9?/m0/s1	AELCINSCMGFISI-IENPIDJESA-N	C1[C@H](C1N)C2=CC=CC=C2		chebi:18000		lincs	LSM-1562;	;formula	C9H11N
chebi:17388		chebi:18727	chebi:12409		(S)-1-pyrroline-5-carboxylate		C5H6NO2	112.10720	S-1-pyrroline-5-carboxylate	DWAKNKKXGALPNW-BYPYZUCNSA-M	InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m0/s1	(2S)-3,4-dihydro-2H-pyrrole-2-carboxylate	(S)-1-pyrroline-5-carboxylate	[O-]C(=O)[C@@H]1CCC=N1		chebi:15893		kegg	C03912;	;hmdb	HMDB01301;	;formula	C5H6NO2
chebi:118586				4-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]-3-oxanyl]benzamide		C1C[C@@H]([C@H](O[C@@H]1CC(=O)NCCC2=CC=CC=C2)CO)NC(=O)C3=CC=C(C=C3)F	414.471	TXCGFGBWYOSXMX-PCCBWWKXSA-N	C23H27FN2O4	InChI=1S/C23H27FN2O4/c24-18-8-6-17(7-9-18)23(29)26-20-11-10-19(30-21(20)15-27)14-22(28)25-13-12-16-4-2-1-3-5-16/h1-9,19-21,27H,10-15H2,(H,25,28)(H,26,29)/t19-,20-,21+/m0/s1				lincs	LSM-30035;	;formula	C23H27FN2O4
chebi:109592				2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxo-1-imidazolidinyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide		IPOUKHNMIBKMTR-UHFFFAOYSA-N	InChI=1S/C27H24N4O4S/c1-16-4-13-21-22(14-16)36-24(29-21)17-5-9-19(10-6-17)28-23(32)15-31-25(33)27(2,30-26(31)34)18-7-11-20(35-3)12-8-18/h4-14H,15H2,1-3H3,(H,28,32)(H,30,34)	500.571	CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CN4C(=O)C(NC4=O)(C)C5=CC=C(C=C5)OC	C27H24N4O4S				lincs	LSM-21020;	;formula	C27H24N4O4S
chebi:66297				remangiflavanone A		InChI=1S/C25H28O5/c1-14(2)5-6-17(15(3)4)11-19-20(27)12-21(28)24-22(29)13-23(30-25(19)24)16-7-9-18(26)10-8-16/h7-10,12,17,23,26-28H,1,3,5-6,11,13H2,2,4H3/t17-,23+/m1/s1	(2S)-5,7,4'-trihydroxy-8-lavandulylflavanone	5,7,4'-trihydroxy-8-(2-isopropyl-5-methyl-5-hexenyl)flavanone	NPTHXJUVZWZDJB-HXOBKFHXSA-N	(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-2,3-dihydro-4H-chromen-4-one	5,7,2',4'-tetrahydroxy-8-(2-isopropyl-5-methyl-5-hexenyl)flavanone	CC(=C)CC[C@H](Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1)C(C)=C	C25H28O5	(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R)-5-methyl-2-(1-methylethenyl)-5-hexen-1-yl]-2,3-dihydro-4H-1-benzopyran-4-one	408.48680		chebi:38739		reaxys	8658227;	;pmid	10978202;	;formula	C25H28O5;	;lipid_maps_instance	LMPK12140299
chebi:65738				(-)-demethoxylpinoresinol		328.35910	GDSWNXUTRVITEP-LTDCPUDJSA-N	C19H20O5	InChI=1S/C19H20O5/c1-22-17-8-12(4-7-16(17)21)19-15-10-23-18(14(15)9-24-19)11-2-5-13(20)6-3-11/h2-8,14-15,18-21H,9-10H2,1H3/t14-,15-,18+,19+/m1/s1	[H][C@@]12CO[C@@H](c3ccc(O)c(OC)c3)[C@]1([H])CO[C@H]2c1ccc(O)cc1	4-[(1R,3aS,4R,6aS)-4-(4-hydroxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenol		chebi:35618		pmid	15467252;	;formula	C19H20O5
chebi:88709				DG(14:1(9Z)/24:1(15Z)/0:0)		Diacylglycerol	Diglyceride	C41H76O5	DAG(38:2)	Diacylglycerol(14:1/24:1)	DAG(14:1w5/24:1w9)	(2S)-1-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (15Z)-tetracos-15-enoate	Diacylglycerol(14:1n5/24:1n9)	Diacylglycerol(14:1w5/24:1w9)	DAG(14:1/24:1)	InChI=1S/C41H76O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-14-12-10-8-6-4-2/h10,12,16-17,39,42H,3-9,11,13-15,18-38H2,1-2H3/b12-10-,17-16-/t39-/m0/s1	HVGPRJUMMPTUIX-NGOVACPCSA-N	DAG(14:1n5/24:1n9)	DG(14:1/24:1)	DG(14:1w5/24:1w9)	1-Myristoleoyl-2-nervonoyl-sn-glycerol	DG(14:1n5/24:1n9)	649.041	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O)[H])O	Diacylglycerol(38:2)	DG(38:2)		chebi:18035		hmdb	HMDB07065;	;pmid	20671299;	;formula	C41H76O5
chebi:8811				resmethrin		338.44004	5-Benzyl-3-furylmethyl (1RS,3RS;1RS,3SR)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate	InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3	VEMKTZHHVJILDY-UHFFFAOYSA-N	5-Benzyl-3-furylmethyl (+-)-cis,trans-chrysanthemate	CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C	C22H26O3	Resmethrin	(5-(Phenylmethyl)-3-furanyl)methyl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate	(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate		chebi:50351		beilstein	1351757;	;cas	10453-86-8;	;lincs	LSM-1846;	;kegg	D08475	C10991;	;formula	C22H26O3
chebi:121454				4-[5-(4-morpholinylsulfonyl)-2-thiophenyl]-3-phenyl-2H-furan-5-one		ZCLAJJPBYPQMJR-UHFFFAOYSA-N	C1COCCN1S(=O)(=O)C2=CC=C(S2)C3=C(COC3=O)C4=CC=CC=C4	C18H17NO5S2	391.464	InChI=1S/C18H17NO5S2/c20-18-17(14(12-24-18)13-4-2-1-3-5-13)15-6-7-16(25-15)26(21,22)19-8-10-23-11-9-19/h1-7H,8-12H2				lincs	LSM-32897;	;formula	C18H17NO5S2
chebi:104216				1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]ethanone		InChI=1S/C25H25N3O3/c29-24(18-26-13-15-27(16-14-26)25(30)23-10-5-17-31-23)28-21-8-3-1-6-19(21)11-12-20-7-2-4-9-22(20)28/h1-10,17H,11-16,18H2	415.485	C25H25N3O3	YBLOACJHCBCWET-UHFFFAOYSA-N	C1CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)CN4CCN(CC4)C(=O)C5=CC=CO5				lincs	LSM-15580;	;formula	C25H25N3O3
chebi:2903				Atalaphylline		Atalaphylline	379.450	C23H25NO4	GLXYKTASIIUSRC-UHFFFAOYSA-N	InChI=1S/C23H25NO4/c1-12(2)8-10-15-20-18(23(28)16(21(15)26)11-9-13(3)4)22(27)14-6-5-7-17(25)19(14)24-20/h5-9,25-26,28H,10-11H2,1-4H3,(H,24,27)	CC(C)=CCc1c(O)c(CC=C(C)C)c2[nH]c3c(O)cccc3c(=O)c2c1O				cas	28233-35-4;	;kegg	C10645;	;knapsack	C00002139;	;formula	C23H25NO4
chebi:78127				fatty acid anion 22:0		[O-]C([*])=O	339.57560	C22H43O2	fatty acid 22:0		chebi:58953		formula	C22H43O2
chebi:99273				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-methoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		C35H36N4O4S	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCC5=CC=C(C=C5)OC	JYXARMWTMOZTGK-JCFUSDQVSA-N	608.752	InChI=1S/C35H36N4O4S/c1-35(2,3)44(42)39-22-28-19-30(34(41)37-21-24-10-14-29(43-4)15-11-24)38-33(32(28)31(39)16-17-40)27-7-5-6-26(18-27)25-12-8-23(20-36)9-13-25/h5-15,18-19,31,40H,16-17,21-22H2,1-4H3,(H,37,41)/t31-,44-/m0/s1		chebi:18379		lincs	LSM-10652;	;formula	C35H36N4O4S
chebi:104675				N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylmethanesulfonamide		513.692	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C	ORDOAKKGIRZCMJ-KCOOYEKVSA-N	InChI=1S/C25H43N3O6S/c1-18-15-28(19(2)17-29)25(30)22-14-21(26(4)5)11-12-23(22)34-20(3)10-8-9-13-33-24(18)16-27(6)35(7,31)32/h11-12,14,18-20,24,29H,8-10,13,15-17H2,1-7H3/t18-,19+,20+,24-/m1/s1	C25H43N3O6S		chebi:24995		lincs	LSM-16038;	;formula	C25H43N3O6S
chebi:117127				2-(4-chloro-2-methylphenoxy)-N-[2-(4-morpholinyl)phenyl]propanamide		C20H23ClN2O3	QSYJBBIVXVGYMR-UHFFFAOYSA-N	374.862	InChI=1S/C20H23ClN2O3/c1-14-13-16(21)7-8-19(14)26-15(2)20(24)22-17-5-3-4-6-18(17)23-9-11-25-12-10-23/h3-8,13,15H,9-12H2,1-2H3,(H,22,24)	CC1=C(C=CC(=C1)Cl)OC(C)C(=O)NC2=CC=CC=C2N3CCOCC3				lincs	LSM-28576;	;formula	C20H23ClN2O3
chebi:122157				3-[1-azepanyl-[1-(phenylmethyl)-5-tetrazolyl]methyl]-7-methoxy-1H-quinolin-2-one		InChI=1S/C25H28N6O2/c1-33-20-12-11-19-15-21(25(32)26-22(19)16-20)23(30-13-7-2-3-8-14-30)24-27-28-29-31(24)17-18-9-5-4-6-10-18/h4-6,9-12,15-16,23H,2-3,7-8,13-14,17H2,1H3,(H,26,32)	444.530	COC1=CC2=C(C=C1)C=C(C(=O)N2)C(C3=NN=NN3CC4=CC=CC=C4)N5CCCCCC5	BYYUZGUAGYIVFW-UHFFFAOYSA-N	C25H28N6O2				lincs	LSM-33600;	;formula	C25H28N6O2
chebi:109121				N-butan-2-yl-5-(6-oxo-1-cyclohexa-2,4-dienylidene)-2H-isoxazole-3-carboxamide		CCC(C)NC(=O)C1=CC(=C2C=CC=CC2=O)ON1	C14H16N2O3	InChI=1S/C14H16N2O3/c1-3-9(2)15-14(18)11-8-13(19-16-11)10-6-4-5-7-12(10)17/h4-9,16H,3H2,1-2H3,(H,15,18)	260.289	XATSHSUUCMBNBE-UHFFFAOYSA-N				lincs	LSM-20519;	;formula	C14H16N2O3
chebi:95402				N-(2-aminophenyl)-4-[[[(2R,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide		559.700	C32H41N5O4	QVMJLFZOFFUGMH-PWWNZBMUSA-N	InChI=1S/C32H41N5O4/c1-21-17-37(22(2)20-38)32(40)26-16-25(35(3)4)14-15-29(26)41-30(21)19-36(5)18-23-10-12-24(13-11-23)31(39)34-28-9-7-6-8-27(28)33/h6-16,21-22,30,38H,17-20,33H2,1-5H3,(H,34,39)/t21-,22-,30-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)[C@@H](C)CO		chebi:22702		lincs	LSM-6781;	;formula	C32H41N5O4
chebi:39425				pentafluorobenzoyl chloride		2,3,4,5,6-pentafluorobenzoyl chloride	MYHOHFDYWMPGJY-UHFFFAOYSA-N	C7ClF5O	230.51900	InChI=1S/C7ClF5O/c8-7(14)1-2(9)4(11)6(13)5(12)3(1)10	Fc1c(F)c(F)c(C(Cl)=O)c(F)c1F	pentafluorobenzoyl chloride				beilstein	2054397;	;cas	2251-50-5;	;formula	C7ClF5O
chebi:59651				arseno-mycothiol		arsenomycothiol	UFFVRAZTLALLGR-FQBKTPCVSA-N	InChI=1S/C17H31AsN2O15S/c1-4(22)19-5(3-36-18(31,32)33)16(30)20-7-9(24)8(23)6(2-21)34-17(7)35-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,19,22)(H,20,30)(H2,31,32,33)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1	(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-S-arsono-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside	C17H31AsN2O15S	CC(=O)N[C@@H](CS[As](O)(O)=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	610.41900				pmid	19286650;	;formula	C17H31AsN2O15S
chebi:116006				4-fluoro-N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		C24H32FN3O5S	493.593	InChI=1S/C24H32FN3O5S/c1-16-13-27(3)17(2)15-33-22-11-8-19(12-21(22)24(29)28(4)14-23(16)32-5)26-34(30,31)20-9-6-18(25)7-10-20/h6-12,16-17,23,26H,13-15H2,1-5H3/t16-,17-,23-/m1/s1	MUJMHXHQZVNQLB-SEPYTNNBSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-27462;	;formula	C24H32FN3O5S
chebi:115864				(4S,7R,8S)-14-(ethylsulfonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide		C23H38N4O6S	InChI=1S/C23H38N4O6S/c1-7-11-24-23(29)27-13-16(3)21(32-6)14-26(5)22(28)19-12-18(25-34(30,31)8-2)9-10-20(19)33-15-17(27)4/h9-10,12,16-17,21,25H,7-8,11,13-15H2,1-6H3,(H,24,29)/t16-,17+,21-/m1/s1	YMYKUEFQMUUFAJ-LLGFUMIMSA-N	498.638	CCCNC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@@H]1C)C)OC)C		chebi:24995		lincs	LSM-27321;	;formula	C23H38N4O6S
chebi:24548				hexadecenoic acid		acide hexadecenoique	acido hexadecenoico	16:1	acides hexadecenoiques	C16H30O2	hexadecenoic acid	Hexadecensaeure	Hexadecensaeuren	C16:1	FA 16:1	acidos hexadecenoicos	hexadecenoic acid 16:1		chebi:25413	chebi:59202	chebi:53339	chebi:15904		pmid	17439666;	;formula	C16H30O2
chebi:90842				SR9243		FYQFEJFTCLKXTQ-UHFFFAOYSA-N	SR 9243	C31H32BrNO4S2	C=1(S(N(CC=2C=CC(=CC2)C3=CC=CC(=C3)S(C)(=O)=O)CCC=4C=C(C=CC4)Br)(=O)=O)C(=CC(=CC1C)C)C	626.627	InChI=1S/C31H32BrNO4S2/c1-22-17-23(2)31(24(3)18-22)39(36,37)33(16-15-25-7-5-9-29(32)19-25)21-26-11-13-27(14-12-26)28-8-6-10-30(20-28)38(4,34)35/h5-14,17-20H,15-16,21H2,1-4H3	N-[2-(3-bromophenyl)ethyl]-2,4,6-trimethyl-N-{[3'-(methylsulfonyl)biphenyl-4-yl]methyl}benzenesulfonamide	SR-9243		chebi:35358		reaxys	26903919;	;formula	C31H32BrNO4S2;	;pmid	26120082
chebi:3624				Chlorochrymorin		C[C@H](O)[C@@H]1C[C@@H]2[C@H](OC(=O)C2=C)[C@@H]2[C@@]11O[C@@H]1[C@@H](Cl)[C@]2(C)O	314.762	C15H19ClO5	Chlorochrymorin	InChI=1S/C15H19ClO5/c1-5-7-4-8(6(2)17)15-10(9(7)20-13(5)18)14(3,19)11(16)12(15)21-15/h6-12,17,19H,1,4H2,2-3H3/t6-,7-,8-,9-,10-,11+,12+,14+,15-/m0/s1	VTKBHHKUNBJMHE-HWXSHQRMSA-N				cas	52525-23-2;	;kegg	C09358;	;knapsack	C00000240;	;formula	C15H19ClO5
chebi:128080				N-[[(4R,5R)-8-(1-cyclopentenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclohexanecarboxamide		InChI=1S/C27H40N2O5S/c1-19-16-29(20(2)18-30)35(32,33)26-14-13-23(21-9-7-8-10-21)15-24(26)34-25(19)17-28(3)27(31)22-11-5-4-6-12-22/h9,13-15,19-20,22,25,30H,4-8,10-12,16-18H2,1-3H3/t19-,20-,25+/m1/s1	C27H40N2O5S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4CCCCC4)[C@H](C)CO	BAVJOCCOTRWQAG-FHAGJXEFSA-N	504.684		chebi:35618		lincs	LSM-39636;	;formula	C27H40N2O5S
chebi:7478				naratriptan		C17H25N3O2S	N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide	AMKVXSZCKVJAGH-UHFFFAOYSA-N	CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1	naratriptanum	335.46542	N-methyl-2-(3-(1-methylpiperiden-4-yl)indole-5-yl)ethanesulfonamide	InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3	naratriptan	N-methyl-2-[3-(1-methyl-4-piperidyl)-1H-indol-5-yl]-ethanesulfonamide		chebi:35358		wikipedia	Naratriptan;	;beilstein	7656719;	;kegg	C07792	D08255;	;formula	C17H25N3O2S;	;cas	121679-13-8;	;drugbank	DB00952
chebi:42				(+)-pronuciferine		[H][C@]12CC3(C=CC(=O)C=C3)c3c(OC)c(OC)cc(CCN1C)c23	WUYQEGNOQLRQAQ-CQSZACIVSA-N	Milthanthine	(8a'R)-5',6'-dimethoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one	Pronuciferin	N-Methylstepharine	311.37498	N,O-Dimethylcrotonosine	InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m1/s1	C19H21NO3		chebi:35618	chebi:3992		beilstein	1549705;	;kegg	C09611;	;formula	C19H21NO3;	;cas	2128-60-1;	;pmid	19469512	5683993;	;knapsack	C00001905;	;reaxys	1549705
chebi:39269		chebi:35750	chebi:22337		fatty nitrile		fatty nitriles	alkylnitriles		chebi:18379		kegg	C01887
chebi:89614				Sinapinic acid-O-glucuronide isomer		InChI=1S/C17H20O11/c1-25-8-5-7(6-9(26-2)11(8)19)3-4-10(18)27-17-14(22)12(20)13(21)15(28-17)16(23)24/h3-6,12-15,17,19-22H,1-2H3,(H,23,24)/b4-3+/t12-,13-,14+,15-,17+/m0/s1	400.335	(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid	YAIVMBWMHPRYKU-VKAIBYOUSA-N	COC1=CC(/C=C/C(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)=O)=CC(OC)=C1O	C17H20O11		chebi:24302		hmdb	HMDB60019;	;pmid	22827565;	;formula	C17H20O11
chebi:107597				2-[2-(4-fluoroanilino)-4-thiophen-2-yl-5-thiazolyl]acetic acid		334.391	C15H11FN2O2S2	InChI=1S/C15H11FN2O2S2/c16-9-3-5-10(6-4-9)17-15-18-14(11-2-1-7-21-11)12(22-15)8-13(19)20/h1-7H,8H2,(H,17,18)(H,19,20)	C1=CSC(=C1)C2=C(SC(=N2)NC3=CC=C(C=C3)F)CC(=O)O	ZDEZJQADCAKSPF-UHFFFAOYSA-N				lincs	LSM-18953;	;formula	C15H11FN2O2S2
chebi:105979				2-[4-(4-methoxyphenyl)-1-piperazinyl]pyrimidine		MPBJZRJBGUVTBE-UHFFFAOYSA-N	InChI=1S/C15H18N4O/c1-20-14-5-3-13(4-6-14)18-9-11-19(12-10-18)15-16-7-2-8-17-15/h2-8H,9-12H2,1H3	270.330	C15H18N4O	COC1=CC=C(C=C1)N2CCN(CC2)C3=NC=CC=N3				lincs	LSM-17340;	;formula	C15H18N4O
chebi:104198				N-(2-methylpropyl)-1-[(4-phenylmethoxyphenyl)methyl]-4-piperidinecarboxamide		DGJHKYICICNUHL-UHFFFAOYSA-N	InChI=1S/C24H32N2O2/c1-19(2)16-25-24(27)22-12-14-26(15-13-22)17-20-8-10-23(11-9-20)28-18-21-6-4-3-5-7-21/h3-11,19,22H,12-18H2,1-2H3,(H,25,27)	380.524	C24H32N2O2	CC(C)CNC(=O)C1CCN(CC1)CC2=CC=C(C=C2)OCC3=CC=CC=C3				lincs	LSM-15562;	;formula	C24H32N2O2
chebi:66380				michaolide G		506.54220	MDAGMBAVURBMPE-LNFGTXBMSA-N	(1aS,2R,4E,6S,7aS,8aS,10R,10aR,13aS,13bS)-1a,5,8a-trimethyl-11-methylidene-12-oxo-1a,2,3,6,7,7a,8a,9,10,10a,11,12,13a,13b-tetradecahydrobisoxireno[13,14:5,6]cyclotetradeca[1,2-b]furan-2,6,10-triyl triacetate	InChI=1S/C26H34O10/c1-12-8-9-19(33-16(5)29)26(7)23(36-26)22-21(13(2)24(30)34-22)18(32-15(4)28)11-25(6)20(35-25)10-17(12)31-14(3)27/h8,17-23H,2,9-11H2,1,3-7H3/b12-8+/t17-,18+,19+,20-,21+,22-,23-,25-,26-/m0/s1	C26H34O10	[H][C@]12C[C@H](OC(C)=O)\\C(C)=C\\C[C@@H](OC(C)=O)[C@]3(C)O[C@@]3([H])[C@@]3([H])OC(=O)C(=C)[C@]3([H])[C@@H](C[C@]1(C)O2)OC(C)=O		chebi:37581	chebi:32955	chebi:47622		reaxys	11101591;	;formula	C26H34O10;	;pmid	17473465
chebi:78389				(S)-benproperine		C21H27NO	C[C@@H](COc1ccccc1Cc1ccccc1)N1CCCCC1	InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3/t18-/m0/s1	1-[(2S)-1-(2-benzylphenoxy)propan-2-yl]piperidine	(-)-benproperine	JTUQXGZRVLWBCR-SFHVURJKSA-N	309.44520	(S)-(-)-benproperine		chebi:78386		pmid	12567913	15005888;	;formula	C21H27NO
chebi:42912				L-GAMMA-GLUTAMYL-S-METHYLCYSTEINYLGLYCINE		C11H19N3O6S	InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1	QTQDDTSVRVWHMO-BQBZGAKWSA-N	S-Methylglutathione	L-GAMMA-GLUTAMYL-S-METHYLCYSTEINYLGLYCINE	[H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)O[H])C([H])([H])SC([H])([H])[H]	321.35118	L-gamma-glutamyl-S-methyl-L-cysteinylglycine		chebi:16670		cas	2922-56-7;	;pdbechem	GSM;	;kegg	C11347;	;formula	C11H19N3O6S
chebi:81209				Kikkanol A		CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CCC(=C)[C@]2(O)[C@@H]1O	C15H26O3	NFDGWGXWJZESMB-QRTUWBSPSA-N	254.36510	InChI=1S/C15H26O3/c1-9(2)11-7-8-14(4)12(16)6-5-10(3)15(14,18)13(11)17/h9,11-13,16-18H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15-/m0/s1				kegg	C17603;	;formula	C15H26O3
chebi:92920				(3S,4R)-3-hydroxy-2,2-dimethyl-4-[(3-oxo-1-cyclopentenyl)oxy]-3,4-dihydro-2H-1-benzopyran-6-carbonitrile		CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)OC3=CC(=O)CC3)O)C	InChI=1S/C17H17NO4/c1-17(2)16(20)15(21-12-5-4-11(19)8-12)13-7-10(9-18)3-6-14(13)22-17/h3,6-8,15-16,20H,4-5H2,1-2H3/t15-,16+/m1/s1	C17H17NO4	WJBHHTPFTVKZCV-CVEARBPZSA-N	299.322				lincs	LSM-3167;	;formula	C17H17NO4
chebi:86780				lignin cw compound-22		COC=1C=CC=C(C1OCC(C2=CC(=C(C(=C2)OC)O)OC)=O)OC	C18H20O7	InChI=1S/C18H20O7/c1-21-13-6-5-7-14(22-2)18(13)25-10-12(19)11-8-15(23-3)17(20)16(9-11)24-4/h5-9,20H,10H2,1-4H3	348.12090298	BNAYTNWXCHLIQT-UHFFFAOYSA-N		chebi:76224		formula	C18H20O7
chebi:37584				nicotinic acid dinucleotide		nicotinic acid dinucleotides		chebi:47885		formula	
chebi:51118				indacene		C12H8				formula	C12H8
chebi:61562				dTDP-4-acetamido-4,6-dideoxy-D-galactose(2-)		TDP-Fuc4NAc (2-)	C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O	YHXQWYBLXUELDA-ZCVKINLTSA-L	587.36560	dTDP-4-acetamido-4,6-dideoxy-D-galactose	InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-2/t8-,10+,11-,12-,13+,14+,15-,17?/m1/s1	thymidine 5'-[3-(4-acetamido-4,6-dideoxy-D-galactopyranosyl) diphosphate]	C18H27N3O15P2				metacyc	TDP-FUC4NAC;	;formula	C18H27N3O15P2
chebi:27504		chebi:6953	chebi:25356		mitomycin C		C15H18N4O5	Mitocin-C	InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1	7-Amino-9alpha-methoxymitosane	334.32720	MMC	Mutamycin	Ametycine	Mitomycin C	NWIBSHFKIJFRCO-WUDYKRTCSA-N	[H][C@]12CN3C4=C([C@@H](COC(N)=O)[C@@]3(OC)[C@@]1([H])N2)C(=O)C(N)=C(C)C4=O	Mitomycin	[(1aS,8S,8aR,8bS)-6-amino-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazirino[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate		chebi:25357		wikipedia	Mitomycin;	;cas	50-07-7;	;lincs	LSM-6310;	;kegg	D00208	C06681;	;formula	C15H18N4O5;	;beilstein	3570056;	;drugbank	DB00305;	;knapsack	C00018668
chebi:95538				3-(1,3-benzodioxol-5-yl)-1-[[(4S,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		571.687	C29H37N3O7S	ZBKDHRFNQBVZSS-OSOCVKALSA-N	InChI=1S/C29H37N3O7S/c1-19-15-32(20(2)17-33)40(35,36)28-12-9-22(21-7-5-4-6-8-21)13-26(28)39-27(19)16-31(3)29(34)30-23-10-11-24-25(14-23)38-18-37-24/h7,9-14,19-20,27,33H,4-6,8,15-18H2,1-3H3,(H,30,34)/t19-,20-,27-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)NC4=CC5=C(C=C4)OCO5)[C@@H](C)CO				lincs	LSM-6917;	;formula	C29H37N3O7S
chebi:112445				N-(cyclohexylmethyl)-5,6,7,8-tetrahydrotetrazolo[5,1-b]quinazolin-9-amine		C1CCC(CC1)CNC2=C3CCCCC3=NC4=NN=NN24	InChI=1S/C15H22N6/c1-2-6-11(7-3-1)10-16-14-12-8-4-5-9-13(12)17-15-18-19-20-21(14)15/h11,16H,1-10H2	GSSZIRDJOKLGGZ-UHFFFAOYSA-N	C15H22N6	286.376				lincs	LSM-23857;	;formula	C15H22N6
chebi:124247				N-[[(2S,3S)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		505.629	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO	C25H35N3O6S	InChI=1S/C25H35N3O6S/c1-17-14-28(18(2)16-29)25(30)22-13-19(26(3)4)7-12-23(22)34-24(17)15-27(5)35(31,32)21-10-8-20(33-6)9-11-21/h7-13,17-18,24,29H,14-16H2,1-6H3/t17-,18-,24+/m0/s1	LZHWJEQSFVJFKG-LLJLJFOGSA-N		chebi:35358		lincs	LSM-35689;	;formula	C25H35N3O6S
chebi:123624				1-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone		C21H18BrNO3	InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3	VHSVKVWHYFBIFJ-UHFFFAOYSA-N	CC(=O)C1=CC2=C(C=C1)NC(C3C2C=CC3)C4=CC5=C(C=C4Br)OCO5	412.277				lincs	LSM-35066;	;formula	C21H18BrNO3
chebi:28986		chebi:22540	chebi:2695		anabasine		C1CCC(NC1)c1cccnc1	162.23164	MTXSIJUGVMTTMU-UHFFFAOYSA-N	(+-)-anabasine	Anabasine	3-(piperidin-2-yl)pyridine	InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2	C10H14N2				wikipedia	Anabasine;	;beilstein	82639;	;lincs	LSM-4371;	;kegg	C06180;	;formula	C10H14N2;	;cas	13078-04-1;	;pmid	25122040	7226846;	;reaxys	82639
chebi:58499				L-pyrrolysine zwitterion		C12H21N3O3	InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1	(2S)-2-azaniumyl-6-({[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}amino)hexanoate	C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H]([NH3+])C([O-])=O	255.31340	ZFOMKMMPBOQKMC-KXUCPTDWSA-N	L-pyrrolysine				formula	C12H21N3O3
chebi:109040				1-[4-[[(5-methyl-7-oxo-4H-isothiazolo[4,3-d]pyrimidin-3-yl)-oxomethyl]amino]phenyl]-3-piperidinecarboxylic acid ethyl ester		441.505	InChI=1S/C21H23N5O4S/c1-3-30-21(29)13-5-4-10-26(11-13)15-8-6-14(7-9-15)24-20(28)18-16-17(25-31-18)19(27)23-12(2)22-16/h6-9,13H,3-5,10-11H2,1-2H3,(H,24,28)(H,22,23,27)	SOMRSGZDUWXXCH-UHFFFAOYSA-N	C21H23N5O4S	CCOC(=O)C1CCCN(C1)C2=CC=C(C=C2)NC(=O)C3=C4C(=NS3)C(=O)N=C(N4)C				lincs	LSM-20438;	;formula	C21H23N5O4S
chebi:125829				(2R,3S,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-[4-(3-pyridinyl)phenyl]-2-azetidinecarbonitrile		InChI=1S/C21H21N3O2/c22-11-18-20(19(13-25)24(18)21(26)16-3-1-4-16)15-8-6-14(7-9-15)17-5-2-10-23-12-17/h2,5-10,12,16,18-20,25H,1,3-4,13H2/t18-,19+,20-/m0/s1	QDDJNUDQWNSFRF-ZCNNSNEGSA-N	347.411	C21H21N3O2	C1CC(C1)C(=O)N2[C@@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CN=CC=C4)CO				lincs	LSM-37397;	;formula	C21H21N3O2
chebi:64014				(5Z,8Z,10E,12E)-icosatetraenoic acid		(5Z,8Z,10E,12E)-icosa-5,8,10,12-tetraenoic acid	JUGGNIDAHVQZBH-XLGBQZCCSA-N	(5Z,8Z,10E,12E)-eicosa-5,8,10,12-tetraenoic acid	InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h8-13,15-16H,2-7,14,17-19H2,1H3,(H,21,22)/b9-8+,11-10+,13-12-,16-15-	(5Z,8Z,10E,12E)-icosatetraenoic acid	C20H32O2	CCCCCCC\\C=C\\C=C\\C=C/C\\C=C/CCCC(O)=O	304.46690	(5Z,8Z,10E,12E)-eicosatetraenoic acid		chebi:36033		formula	C20H32O2
chebi:48423				3-hydroxy-L-aspartic acid		(2S)-2-amino-3-hydroxybutanedioic acid	N[C@@H](C(O)C(O)=O)C(O)=O	YYLQUHNPNCGKJQ-PIKHSQJKSA-N	(2S)-2-amino-3-hydroxysuccinic acid	149.10212	3-hydroxy-L-aspartic acid	C4H7NO5	InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2?/m0/s1		chebi:83981	chebi:83822		beilstein	5251988;	;formula	C4H7NO5
chebi:52018				tetracarbonylbis(hexamethylphosphorous triamide)molybdenum		C16H36MoN6O4P2	[Mo(CO)4{P(NMe2)3}2]	534.38000	tetracarbonyl[bis(N,N,N',N,N'',N''-hexamethylphosphorous triamide-kappaP)]molybdenum	CN(C)[P-](N(C)C)(N(C)C)[Mo++](C#[O])(C#[O])(C#[O])(C#[O])[P-](N(C)C)(N(C)C)N(C)C	InChI=1S/2C6H18N3P.4CO.Mo/c2*1-7(2)10(8(3)4)9(5)6;4*1-2;/h2*1-6H3;;;;;	WRPWFDPCHCSIQK-UHFFFAOYSA-N	tetracarbonylbis(hexamethylphosphorous triamide-P)molybdenum	tetracarbonylbis(tris(dimethylamine)phosphine)molybdenum				cas	27342-90-1;	;gmelin	2317687;	;formula	C16H36MoN6O4P2
chebi:47931				beta-D-glucosyl-(1->4)-D-mannopyranose		C12H22O11	beta-D-glucopyranosyl-(1->4)-D-mannopyranose	beta-D-glucosyl-(1->4)-D-mannopyranose	GUBGYTABKSRVRQ-LNCRCTFVSA-N	342.29648	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	4-O-beta-D-glucopyranosyl-D-mannopyranose	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11?,12+/m1/s1		chebi:47933		beilstein	1292742;	;formula	C12H22O11
chebi:57587				stipitatate(2-)		stipitatate dianion	C8H4O5	ANEBWDNUQVPSJT-UHFFFAOYSA-L	Oc1cc(cc([O-])c(=O)c1)C([O-])=O	180.11440	3-hydroxy-6-oxido-5-oxocyclohepta-1,3,6-triene-1-carboxylate	InChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,9H,(H,10,11)(H,12,13)/p-2		chebi:35975	chebi:36059		formula	C8H4O5
chebi:41995				3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoic acid		172.13880	InChI=1S/C6H8N2O4/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)/t3-/m0/s1	3-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]PROPANOIC ACID	C6H8N2O4	[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)N([H])C1=O	3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoic acid	VWFWNXQAMGDPGG-VKHMYHEASA-N				pdbechem	DI6;	;formula	C6H8N2O4
chebi:67751				Trigoxyphin D		XOZGQMROUGZWII-JYHHBEJGSA-N	734.78540	[H][C@@]12C[C@H](C)[C@H](OC(C)=O)[C@@]1(O)[C@H](OC(C)=O)[C@](C)(OC(=O)c1ccccc1)[C@@H](OC(C)=O)[C@@]1([H])[C@@]3([H])OC4(O[C@@H]([C@@H](C)[C@]21O4)[C@@]3(O)C(C)=C)c1ccccc1	C40H46O13	InChI=1S/C40H46O13/c1-20(2)37(45)31-22(4)39-28-19-21(3)30(47-23(5)41)38(28,46)35(49-25(7)43)36(8,52-34(44)26-15-11-9-12-16-26)32(48-24(6)42)29(39)33(37)51-40(50-31,53-39)27-17-13-10-14-18-27/h9-18,21-22,28-33,35,45-46H,1,19H2,2-8H3/t21-,22+,28+,29-,30-,31-,32-,33+,35+,36+,37-,38+,39-,40?/m0/s1				pmid	21520897;	;formula	C40H46O13
chebi:116703				4-[(7-methyl-2-phenyl-3-imidazo[1,2-a]pyridinyl)methyl]morpholine		InChI=1S/C19H21N3O/c1-15-7-8-22-17(14-21-9-11-23-12-10-21)19(20-18(22)13-15)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3	307.390	C19H21N3O	XWRNYKBJTXUZEB-UHFFFAOYSA-N	CC1=CC2=NC(=C(N2C=C1)CN3CCOCC3)C4=CC=CC=C4				lincs	LSM-28156;	;formula	C19H21N3O
chebi:111496				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		C33H40N4O6	588.695	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	XPBUGQRVLIPCFW-KERYWQKISA-N	InChI=1S/C33H40N4O6/c1-21-18-37(22(2)20-38)32(40)26-11-7-13-28(34-31(39)24-14-16-42-17-15-24)30(26)43-29(21)19-36(3)33(41)35-27-12-6-9-23-8-4-5-10-25(23)27/h4-13,21-22,24,29,38H,14-20H2,1-3H3,(H,34,39)(H,35,41)/t21-,22+,29-/m0/s1				lincs	LSM-22952;	;formula	C33H40N4O6
chebi:95465				LSM-6844		395.496	C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CNC)C=CC3=CC=CC=C3)[C@H](C)CO	HURDRCJWSCCATG-FVJLSDCUSA-N	InChI=1S/C23H29N3O3/c1-16-14-26(17(2)15-27)23(28)20-11-19(10-9-18-7-5-4-6-8-18)12-25-22(20)29-21(16)13-24-3/h4-12,16-17,21,24,27H,13-15H2,1-3H3/t16-,17+,21-/m0/s1	C23H29N3O3				lincs	LSM-6844;	;formula	C23H29N3O3
chebi:126302				(1R,5S)-N-(3-chlorophenyl)-7-[4-[3-[dimethylamino(oxo)methyl]phenyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide		InChI=1S/C27H27ClN4O2/c1-31(2)26(33)20-6-3-5-19(13-20)17-9-11-18(12-10-17)25-23-15-29-16-24(25)32(23)27(34)30-22-8-4-7-21(28)14-22/h3-14,23-25,29H,15-16H2,1-2H3,(H,30,34)/t23-,24+,25?	C27H27ClN4O2	474.983	CN(C)C(=O)C1=CC=CC(=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4C(=O)NC5=CC(=CC=C5)Cl	DFCQVAMCMOCMQZ-XMGLRAKGSA-N				lincs	LSM-37868;	;formula	C27H27ClN4O2
chebi:61745				4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactose		C9H14O8	4,6pyDGalbeta R isomer	C[C@]1(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O	4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactopyranose	QVVFNJUJKXWFAU-CECBSOHTSA-N	beta-D-galactose 4,6-pyruvate acetal	250.20270	InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7-,9-/m1/s1	4,6-pyruvylated beta-D-galactose		chebi:61747		pmid	6158553;	;formula	C9H14O8
chebi:31395				Chlorobiocic acid		CC(C)=CCc1cc(ccc1O)C(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O	Chlorobiocic acid	InChI=1S/C21H18ClNO6/c1-10(2)3-4-11-9-12(5-7-14(11)24)20(27)23-17-18(26)13-6-8-15(25)16(22)19(13)29-21(17)28/h3,5-9,24-26H,4H2,1-2H3,(H,23,27)	C21H18ClNO6	GQENLIMEQYDTDJ-UHFFFAOYSA-N	415.824				cas	114515-20-7;	;kegg	C12471;	;formula	C21H18ClNO6
chebi:28690		chebi:10402	chebi:22800		beta-D-glucosyl undecaprenyl phosphate		1009.425	InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60-,61+/m1/s1	beta-D-Glucosyl-1-phosphoundecaprenol	IGWCSVFNNDSUBK-AHBBERBXSA-N	C61H101O9P	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	beta-D-glucosyl-1-phosphoundecaprenol		chebi:17223		kegg	C04403;	;formula	C61H101O9P
chebi:105054				2-methyl-5-(1-pyrrolidinyl)isoindole-1,3-dione		C13H14N2O2	InChI=1S/C13H14N2O2/c1-14-12(16)10-5-4-9(8-11(10)13(14)17)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3	CN1C(=O)C2=C(C1=O)C=C(C=C2)N3CCCC3	BUSNFAONONZYCM-UHFFFAOYSA-N	230.263		chebi:82851		lincs	LSM-16417;	;formula	C13H14N2O2
chebi:62251				2-(beta-D-glucosyloxy)-cis-cinnamic acid		OC[C@H]1O[C@@H](Oc2ccccc2\\C=C/C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	cis-coumarinic acid-beta-D-glucoside	beta-D-glucosyl-2-coumarinic acid	326.29860	C15H18O8	InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5-/t10-,12-,13+,14-,15-/m1/s1	GVRIYIMNJGULCZ-QLFWQTQQSA-N	cis-beta-D-glucosyl-2-hydroxycinnamic acid	cis-melilotoside	(2Z)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid	beta-D-Glucosyl-2-coumarinate	(2Z)-3-[2-(beta-D-glucopyranosyloxy)phenyl]acrylic acid		chebi:22798		pmid	17421059	17497625;	;kegg	C05839;	;metacyc	CPD-7417;	;formula	C15H18O8;	;reaxys	21126837
chebi:100739				1-[(2R,3S)-4-[benzenesulfonyl(methyl)amino]-3-methoxy-2-methylbutyl]-3-(2-fluorophenyl)-1-[(2R)-1-hydroxypropan-2-yl]urea		InChI=1S/C23H32FN3O5S/c1-17(22(32-4)15-26(3)33(30,31)19-10-6-5-7-11-19)14-27(18(2)16-28)23(29)25-21-13-9-8-12-20(21)24/h5-13,17-18,22,28H,14-16H2,1-4H3,(H,25,29)/t17-,18-,22-/m1/s1	481.583	C23H32FN3O5S	C[C@H](CN([C@H](C)CO)C(=O)NC1=CC=CC=C1F)[C@@H](CN(C)S(=O)(=O)C2=CC=CC=C2)OC	PETXHQBGDUFNPW-JBYIUTFZSA-N		chebi:35358		lincs	LSM-12113;	;formula	C23H32FN3O5S
chebi:68406				Mirabamide H		JTGKDTRWYWFPLP-HEIJXINOSA-N	C66H102ClN13O19	InChI=1S/C66H102ClN13O19/c1-16-32(5)26-33(6)18-23-46(83)36(9)57(87)70-29-48(85)73-43(17-2)59(89)76-50(37(10)68)61(91)75-49(34(7)35(8)56(69)86)60(90)77-51-54(31(3)4)99-66(96)45-27-41(67)24-25-80(45)65(95)52(55(98-15)40-19-21-42(82)22-20-40)78-63(93)53(39(12)81)79(13)64(94)38(11)72-47(84)28-71-58(88)44(30-97-14)74-62(51)92/h17-23,26,31-32,34-39,41,44-46,49-55,81-83H,16,24-25,27-30,68H2,1-15H3,(H2,69,86)(H,70,87)(H,71,88)(H,72,84)(H,73,85)(H,74,92)(H,75,91)(H,76,89)(H,77,90)(H,78,93)/b23-18-,33-26+,43-17-/t32?,34-,35+,36?,37-,38-,39+,41-,44+,45-,46?,49-,50-,51+,52+,53-,54+,55+/m0/s1	CCC(C)\\C=C(C)\\C=C/C(O)C(C)C(=O)NCC(=O)N\\C(=C/C)C(=O)N[C@@H]([C@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(N)=O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2C[C@@H](Cl)CCN2C(=O)[C@H](NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](COC)NC1=O)[C@H](OC)c1ccc(O)cc1)C(C)C	1417.04500		chebi:15841		pmid	21280591;	;formula	C66H102ClN13O19
chebi:62284				beta-D-Galp-(1->4)-alpha-D-GlcpNAc-OMe		InChI=1S/C15H27NO11/c1-5(19)16-8-10(21)13(7(4-18)26-14(8)24-2)27-15-12(23)11(22)9(20)6(3-17)25-15/h6-15,17-18,20-23H,3-4H2,1-2H3,(H,16,19)/t6-,7-,8-,9+,10-,11+,12-,13-,14+,15+/m1/s1	methyl beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranoside	Gal-beta1,4-GlcNAc-alpha1-O-Me	C15H27NO11	397.37500	PKPZITUQXLANSE-ZSCXKYTFSA-N	beta-D-Gal-(1->4)-alpha-D-GlcNAc-OMe	CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O	methyl 2-(acetylamino)-2-deoxy-4-O-beta-D-galactopyranosyl-alpha-D-glucopyranoside	methyl N-acetyl-alpha-D-lactosaminide	methyl 2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-alpha-D-glucopyranoside				pmid	6083447;	;formula	C15H27NO11;	;reaxys	4825437
chebi:87897		chebi:45625		4,6-dioxoheptanoic acid		InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)	succinylacetone	CC(CC(CCC(O)=O)=O)=O	WYEPBHZLDUPIOD-UHFFFAOYSA-N	C7H10O4	158.152	4,6-dioxoheptanoic acid		chebi:67265	chebi:35951		pdbechem	SHU;	;hmdb	HMDB00635;	;formula	158.152	C7H10O4;	;cas	51568-18-4;	;patent	US2011201539;	;pmid	22906829	16448836	12052898	20351174	16414314	22521492	10073910	22456946	22455637	25066104	2889780	17133337;	;reaxys	2436097
chebi:96429				N-[[(2R,3R)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyrazinecarboxamide		480.560	InChI=1S/C25H32N6O4/c1-17-14-31(18(2)16-32)24(33)20-11-19(7-6-10-29(3)4)12-28-23(20)35-22(17)15-30(5)25(34)21-13-26-8-9-27-21/h8-9,11-13,17-18,22,32H,10,14-16H2,1-5H3/t17-,18+,22+/m1/s1	GDMNEEJFLGDCSP-FGSXEWAUSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)C(=O)C3=NC=CN=C3)[C@@H](C)CO	C25H32N6O4		chebi:37622		lincs	LSM-7808;	;formula	C25H32N6O4
chebi:69494				Sphaeropsidin A		346.41740	FEKFUWWVNCCROX-SQWSIXGCSA-N	(6beta,13alpha)-6,9-Dihydroxy-6,20-epoxypimara-8(14),15-diene-7,20-dione	[H][C@]12C(C)(C)CCC[C@@]11C(=O)O[C@]2(O)C(=O)C2=C[C@](C)(CC[C@]12O)C=C	InChI=1S/C20H26O5/c1-5-17(4)9-10-19(23)12(11-17)13(21)20(24)14-16(2,3)7-6-8-18(14,19)15(22)25-20/h5,11,14,23-24H,1,6-10H2,2-4H3/t14-,17-,18-,19+,20+/m0/s1	C20H26O5		chebi:37581		pmid	21999655	22124378;	;formula	C20H26O5
chebi:127591				N-[[(3S,9S,10S)-16-[[(4-fluoroanilino)-oxomethyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide		C37H47FN4O6	InChI=1S/C37H47FN4O6/c1-25-22-42(26(2)24-43)36(45)32-21-31(40-37(46)39-30-15-13-29(38)14-16-30)17-18-33(32)48-27(3)10-8-9-19-47-34(25)23-41(4)35(44)20-28-11-6-5-7-12-28/h5-7,11-18,21,25-27,34,43H,8-10,19-20,22-24H2,1-4H3,(H2,39,40,46)/t25-,26-,27-,34+/m0/s1	OIMKOVUMAGLQLA-CBUCOWSNSA-N	662.792	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4		chebi:24995		lincs	LSM-39148;	;formula	C37H47FN4O6
chebi:91825				2-[[2-[[2-(3,5-difluorophenyl)-1-oxoethyl]amino]-1-oxopropyl]amino]-2-phenylacetic acid tert-butyl ester		CC(C(=O)NC(C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)CC2=CC(=CC(=C2)F)F	InChI=1S/C23H26F2N2O4/c1-14(26-19(28)12-15-10-17(24)13-18(25)11-15)21(29)27-20(16-8-6-5-7-9-16)22(30)31-23(2,3)4/h5-11,13-14,20H,12H2,1-4H3,(H,26,28)(H,27,29)	DWJXYEABWRJFSP-UHFFFAOYSA-N	C23H26F2N2O4	432.461		chebi:16670		lincs	LSM-1739;	;formula	C23H26F2N2O4
chebi:106347				N-[[(2R,3S)-8-(1-cyclopentenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridinecarboxamide		464.558	InChI=1S/C26H32N4O4/c1-17-14-30(18(2)16-31)25(32)21-12-20(19-8-4-5-9-19)13-28-24(21)34-23(17)15-29(3)26(33)22-10-6-7-11-27-22/h6-8,10-13,17-18,23,31H,4-5,9,14-16H2,1-3H3/t17-,18-,23-/m0/s1	C26H32N4O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=CC=CC=N4)[C@@H](C)CO	HJKYHUWIGCJTPR-BSRJHKFKSA-N		chebi:25529		lincs	LSM-17707;	;formula	C26H32N4O4
chebi:130795				[(3aR,4R,9bR)-8-(1-cyclohexenyl)-1-[(1-methyl-4-imidazolyl)sulfonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol		IJCFCLAIFRNZFB-PIPMEXSNSA-N	C22H28N4O3S	CN1C=C(N=C1)S(=O)(=O)N2CC[C@H]3[C@@H]2C4=C(C=CC(=C4)C5=CCCCC5)N[C@H]3CO	InChI=1S/C22H28N4O3S/c1-25-12-21(23-14-25)30(28,29)26-10-9-17-20(13-27)24-19-8-7-16(11-18(19)22(17)26)15-5-3-2-4-6-15/h5,7-8,11-12,14,17,20,22,24,27H,2-4,6,9-10,13H2,1H3/t17-,20+,22-/m1/s1	428.550				lincs	LSM-42344;	;formula	C22H28N4O3S
chebi:63476				4-carboxylato-4'-sulfonatoazobenzene		InChI=1S/C13H10N2O5S/c16-13(17)9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)21(18,19)20/h1-8H,(H,16,17)(H,18,19,20)/p-2/b15-14+	4-[(E)-(4-sulfonatophenyl)diazenyl]benzoate	C13H8N2O5S	[O-]C(=O)c1ccc(cc1)\\N=N\\c1ccc(cc1)S([O-])(=O)=O	304.27800	4-(4-sulfophenylazo)benzoate	IDPOSZGKQSRDFE-CCEZHUSRSA-L	4-[(4-sulfonatophenyl)azo]benzoate		chebi:53348	chebi:35757		formula	C13H8N2O5S
chebi:66312				rostratin C		C20H24N2O8S2	(3S,4R,4aR,6aR,7aS,10S,11R,11aR,13aR,14aS)-4,11-dihydroxy-3,10-dimethoxydecahydro-1H,7H-6a,13a-epidithiopyrazino[1,2-a:4,5-a']diindole-1,6,8,13(7aH)-tetrone	484.54300	WZZFRBNMRXVFNQ-UDLXUQTMSA-N	InChI=1S/C20H24N2O8S2/c1-29-11-3-9(23)7-5-19-18(28)22-14-8(10(24)4-12(30-2)16(14)26)6-20(22,32-31-19)17(27)21(19)13(7)15(11)25/h7-8,11-16,25-26H,3-6H2,1-2H3/t7-,8-,11+,12+,13-,14-,15+,16+,19-,20-/m1/s1	[H][C@]12C[C@@]34SS[C@]5(C[C@]6([H])C(=O)C[C@H](OC)[C@H](O)[C@]6([H])N5C3=O)C(=O)N4[C@@]1([H])[C@@H](O)[C@H](CC2=O)OC		chebi:3992	chebi:35681	chebi:35489	chebi:24995	chebi:25698		chemspider	9423742;	;pmid	15332857;	;formula	C20H24N2O8S2;	;reaxys	10738615
chebi:91876				(R)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-4-quinolinyl)methanol		326.433	CC[C@H]1CN2CCC1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)O	InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14?,19-,20+/m0/s1	C20H26N2O2	LJOQGZACKSYWCH-VOMFEXJBSA-N				lincs	LSM-1805;	;formula	C20H26N2O2
chebi:109913				N-[[(2R,3R)-8-(4-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-pyridinecarboxamide		InChI=1S/C28H29N5O4/c1-18-15-33(19(2)17-34)28(36)24-11-23(21-8-6-20(12-29)7-9-21)14-31-26(24)37-25(18)16-32(3)27(35)22-5-4-10-30-13-22/h4-11,13-14,18-19,25,34H,15-17H2,1-3H3/t18-,19+,25+/m1/s1	499.562	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)C4=CN=CC=C4)[C@@H](C)CO	DGDCFHNDGOPSJV-WYEJZRMESA-N	C28H29N5O4				lincs	LSM-21340;	;formula	C28H29N5O4
chebi:91533				[4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl]-(2-furanyl)methanone		InChI=1S/C21H24N4O2S/c1-13-5-6-15-17(12-13)28-20-18(15)19(22-14(2)23-20)24-7-9-25(10-8-24)21(26)16-4-3-11-27-16/h3-4,11,13H,5-10,12H2,1-2H3	HXELDYRZCKHWSK-UHFFFAOYSA-N	396.508	CC1CCC2=C(C1)SC3=NC(=NC(=C23)N4CCN(CC4)C(=O)C5=CC=CO5)C	C21H24N4O2S				lincs	LSM-1320;	;formula	C21H24N4O2S
chebi:46449				(SPY-5)-pentaoxotungstate(4-)		263.83700	O5W	(SPY-5)-pentaoxidotungstate(4-)	FQOJREPIEDNPMZ-UHFFFAOYSA-N	TUNGSTATE(VI) ION	[O-][W]([O-])([O-])([O-])=O	InChI=1S/5O.W/q;4*-1;		chebi:46637		pdbechem	WO5;	;formula	O5W
chebi:126814				N-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide		InChI=1S/C30H47N5O6S/c1-21-15-35(22(2)19-36)30(37)26-14-25(32-42(38,39)29-18-34(5)20-31-29)11-12-27(26)41-23(3)8-6-7-13-40-28(21)17-33(4)16-24-9-10-24/h11-12,14,18,20-24,28,32,36H,6-10,13,15-17,19H2,1-5H3/t21-,22+,23-,28-/m0/s1	605.791	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)CC4CC4	C30H47N5O6S	DFAHTHVTMMOLJD-KYALDGGBSA-N		chebi:24995		lincs	LSM-38377;	;formula	C30H47N5O6S
chebi:119350				LSM-30799		C30H35N3O4	501.618	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO	InChI=1S/C30H35N3O4/c1-21-17-33(22(2)19-34)29(35)27-16-10-9-15-26(27)25-14-8-7-11-23(25)20-37-28(21)18-32(3)30(36)31-24-12-5-4-6-13-24/h4-16,21-22,28,34H,17-20H2,1-3H3,(H,31,36)/t21-,22+,28+/m1/s1	ZZJDSLIFIRXZTN-WENCSYSZSA-N				lincs	LSM-30799;	;formula	C30H35N3O4
chebi:130330				1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(3-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone		416.513	InChI=1S/C26H28N2O3/c1-31-20-4-2-3-17(13-20)5-6-18-9-10-23-22(14-18)26-21(24(16-29)27-23)11-12-28(26)25(30)15-19-7-8-19/h2-4,9-10,13-14,19,21,24,26-27,29H,7-8,11-12,15-16H2,1H3/t21-,24+,26-/m0/s1	C26H28N2O3	HMQLFODRTSGABM-NZJKTDFXSA-N	COC1=CC=CC(=C1)C#CC2=CC3=C(C=C2)N[C@@H]([C@H]4[C@@H]3N(CC4)C(=O)CC5CC5)CO				lincs	LSM-41879;	;formula	C26H28N2O3
chebi:112147				N-[(4S,7S,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)COC)C	KQGPOQXVBLOFLH-FTRWYGJKSA-N	485.596	C22H35N3O7S	InChI=1S/C22H35N3O7S/c1-7-33(28,29)23-17-8-9-19-18(10-17)22(27)24(4)12-20(31-6)15(2)11-25(16(3)13-32-19)21(26)14-30-5/h8-10,15-16,20,23H,7,11-14H2,1-6H3/t15-,16-,20-/m0/s1		chebi:24995		lincs	LSM-23559;	;formula	C22H35N3O7S
chebi:39153		chebi:2115	chebi:39151		5-oxopentanoic acid		Glutarate semialdehyde	116.11522	VBKPPDYGFUZOAJ-UHFFFAOYSA-N	4-formylbutyric acid	[H]C(=O)CCCC(O)=O	2-formylethylacetic acid	5-Oxopentanoate	5-Oxo-valeriansaeure	C5H8O3	5-oxo-valeric acid	5-oxovaleric acid	5-oxopentanoic acid	InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)		chebi:25799	chebi:26643	chebi:76328		cas	5746-02-1;	;kegg	C03273;	;formula	116.11522	C5H8O3;	;lipid_maps_instance	LMFA01060161;	;beilstein	1747012;	;reaxys	1747012
chebi:19612				2-hydroxy-5-carboxymethylmuconic acid		2-hydroxy-5-carboxymethylmuconate		chebi:27093		
chebi:113547				5,6-dimethoxy-3H-isobenzofuran-1-one		COC1=C(C=C2C(=C1)COC2=O)OC	194.184	UKFAWRZYFYOXEG-UHFFFAOYSA-N	InChI=1S/C10H10O4/c1-12-8-3-6-5-14-10(11)7(6)4-9(8)13-2/h3-4H,5H2,1-2H3	C10H10O4				lincs	LSM-24968;	;formula	C10H10O4
chebi:122924				2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide		C23H28N2O7S	476.545	InChI=1S/C23H28N2O7S/c1-30-19-6-4-3-5-14(19)12-24-22(27)11-16-10-18-17-9-15(25-33(2,28)29)7-8-20(17)32-23(18)21(13-26)31-16/h3-9,16,18,21,23,25-26H,10-13H2,1-2H3,(H,24,27)/t16-,18+,21+,23-/m1/s1	COC1=CC=CC=C1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C	SVPAUNQWUYQQNC-FKVPHHQGSA-N		chebi:35358		lincs	LSM-34367;	;formula	C23H28N2O7S
chebi:105362				4,5-dichloro-2-[oxo-(8-quinolinylamino)methyl]benzoic acid		InChI=1S/C17H10Cl2N2O3/c18-12-7-10(11(17(23)24)8-13(12)19)16(22)21-14-5-1-3-9-4-2-6-20-15(9)14/h1-8H,(H,21,22)(H,23,24)	C1=CC2=C(C(=C1)NC(=O)C3=CC(=C(C=C3C(=O)O)Cl)Cl)N=CC=C2	C17H10Cl2N2O3	RAEGRZPQCSGOGU-UHFFFAOYSA-N	361.179		chebi:23134		lincs	LSM-16725;	;formula	C17H10Cl2N2O3
chebi:76781				I25		C250H276N100O173P24	inosine25	IMP25	MMBKSAPXEVKALE-KCDQGTFASA-N	OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O)n1cnc2c1nc[nH]c2=O	single-stranded I25	(IMP)25	8192.80290	InChI=1S/C250H276N100O173P24/c351-1-76-152(128(354)227(475-76)327-52-302-102-177(327)252-27-277-202(102)379)500-525(405,406)452-3-78-154(130(356)229(477-78)329-54-304-104-179(329)254-29-279-204(104)381)502-527(409,410)454-5-80-156(132(358)231(479-80)331-56-306-106-181(331)256-31-281-206(106)383)504-529(413,414)456-7-82-158(134(360)233(481-82)333-58-308-108-183(333)258-33-283-208(108)385)506-531(417,418)458-9-84-160(136(362)235(483-84)335-60-310-110-185(335)260-35-285-210(110)387)508-533(421,422)460-11-86-162(138(364)237(485-86)337-62-312-112-187(337)262-37-287-212(112)389)510-535(425,426)462-13-88-164(140(366)239(487-88)339-64-314-114-189(339)264-39-289-214(114)391)512-537(429,430)464-15-90-166(142(368)241(489-90)341-66-316-116-191(341)266-41-291-216(116)393)514-539(433,434)466-17-92-168(144(370)243(491-92)343-68-318-118-193(343)268-43-293-218(118)395)516-541(437,438)468-19-94-170(146(372)245(493-94)345-70-320-120-195(345)270-45-295-220(120)397)518-543(441,442)470-21-96-172(148(374)247(495-96)347-72-322-122-197(347)272-47-297-222(122)399)520-545(445,446)472-23-98-174(150(376)249(497-98)349-74-324-124-199(349)274-49-299-224(124)401)522-547(449,450)474-25-100-175(151(377)250(499-100)350-75-325-125-200(350)275-50-300-225(125)402)523-546(447,448)473-24-99-173(149(375)248(498-99)348-73-323-123-198(348)273-48-298-223(123)400)521-544(443,444)471-22-97-171(147(373)246(496-97)346-71-321-121-196(346)271-46-296-221(121)398)519-542(439,440)469-20-95-169(145(371)244(494-95)344-69-319-119-194(344)269-44-294-219(119)396)517-540(435,436)467-18-93-167(143(369)242(492-93)342-67-317-117-192(342)267-42-292-217(117)394)515-538(431,432)465-16-91-165(141(367)240(490-91)340-65-315-115-190(340)265-40-290-215(115)392)513-536(427,428)463-14-89-163(139(365)238(488-89)338-63-313-113-188(338)263-38-288-213(113)390)511-534(423,424)461-12-87-161(137(363)236(486-87)336-61-311-111-186(336)261-36-286-211(111)388)509-532(419,420)459-10-85-159(135(361)234(484-85)334-59-309-109-184(334)259-34-284-209(109)386)507-530(415,416)457-8-83-157(133(359)232(482-83)332-57-307-107-182(332)257-32-282-207(107)384)505-528(411,412)455-6-81-155(131(357)230(480-81)330-55-305-105-180(330)255-30-280-205(105)382)503-526(407,408)453-4-79-153(129(355)228(478-79)328-53-303-103-178(328)253-28-278-203(103)380)501-524(403,404)451-2-77-126(352)127(353)226(476-77)326-51-301-101-176(326)251-26-276-201(101)378/h26-100,126-175,226-250,351-377H,1-25H2,(H,403,404)(H,405,406)(H,407,408)(H,409,410)(H,411,412)(H,413,414)(H,415,416)(H,417,418)(H,419,420)(H,421,422)(H,423,424)(H,425,426)(H,427,428)(H,429,430)(H,431,432)(H,433,434)(H,435,436)(H,437,438)(H,439,440)(H,441,442)(H,443,444)(H,445,446)(H,447,448)(H,449,450)(H,251,276,378)(H,252,277,379)(H,253,278,380)(H,254,279,381)(H,255,280,382)(H,256,281,383)(H,257,282,384)(H,258,283,385)(H,259,284,386)(H,260,285,387)(H,261,286,388)(H,262,287,389)(H,263,288,390)(H,264,289,391)(H,265,290,392)(H,266,291,393)(H,267,292,394)(H,268,293,395)(H,269,294,396)(H,270,295,397)(H,271,296,398)(H,272,297,399)(H,273,298,400)(H,274,299,401)(H,275,300,402)/t76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,226-,227-,228-,229-,230-,231-,232-,233-,234-,235-,236-,237-,238-,239-,240-,241-,242-,243-,244-,245-,246-,247-,248-,249-,250-/m1/s1	IpIpIpIpIpIpIpIpIpIpIpIpIpIpIpIpIpIpIpIpIpIpIpIpI				pmid	3771789;	;formula	C250H276N100O173P24
chebi:90220				2,7-dibromo-4-hydroxymercurifluorescein(2-)		InChI=1S/C20H9Br2O5.Hg.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;/h1-7,24H,(H,25,26);;1H2/q;+1;/p-3	[2,7-dibromo-9-(2-carboxylatophenyl)-6-oxido-3-oxo-3H-xanthen-5-yl](hydroxy)mercury	OHCFGBLQZMYRTR-UHFFFAOYSA-K	C20H8Br2HgO6	704.681	C1=C(C(C=C2C1=C(C3=C(O2)C(=C(C(=C3)Br)[O-])[Hg]O)C4=CC=CC=C4C([O-])=O)=O)Br		chebi:22718		formula	C20H8Br2HgO6
chebi:28068		chebi:10737		all-trans-zeta-carotene		7,8,7',8'-tetrahydro-psi,psi-carotene	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C	InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+	(6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene	all-trans-zeta-carotene	zeta-Carotene	C40H60	540.90440	BIWLELKAFXRPDE-WTXAYMOSSA-N		chebi:27362		wikipedia	Zeta-Carotene;	;beilstein	1717390;	;kegg	C05430;	;formula	C40H60;	;lipid_maps_instance	LMPR01070256;	;metacyc	CPD1F-98;	;reaxys	1717390;	;knapsack	C00000934;	;pmid	1396714	16657570
chebi:94380				1-[1-[2-(phenylmethyl)phenoxy]propan-2-yl]piperidine		C21H27NO	JTUQXGZRVLWBCR-UHFFFAOYSA-N	309.446	CC(COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3	InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3				lincs	LSM-5053;	;formula	C21H27NO
chebi:91548				2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]propanoic acid		495.570	InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)	QTQMRBZOBKYXCG-UHFFFAOYSA-N	C30H29N3O4	CN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=CC=CC=N4				lincs	LSM-1338;	;formula	C30H29N3O4
chebi:34519				9alpha-Fluoro-6alpha-methylprednisolone 21-acetate		InChI=1S/C24H31FO6/c1-13-9-18-16-6-8-23(30,20(29)12-31-14(2)26)22(16,4)11-19(28)24(18,25)21(3)7-5-15(27)10-17(13)21/h5,7,10,13,16,18-19,28,30H,6,8-9,11-12H2,1-4H3/t13-,16-,18-,19-,21-,22-,23-,24-/m0/s1	9alpha-Fluoro-6alpha-methylprednisolone 21-acetate	KYVZRGYRHWSJFB-OOACPSMNSA-N	C24H31FO6	C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12	434.499				cas	432-33-7;	;kegg	C14625;	;formula	C24H31FO6
chebi:7008				moxifloxacin hydrochloride		(4aS-cis)-1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(octahydro-6H-pyrrolol(3,4-b)pyridin-6-yl)-4-oxo-3-quinolinecarboxylic acid, monohydrochloride	1-cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride	C21H24FN3O4.HCl	Moxifloxacin HCl	IDIIJJHBXUESQI-DFIJPDEKSA-N	437.89200	C21H25ClFN3O4	1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-((4aS,7aS)-octahydro-6H-pyrrolo(3,4-b)pyridin-6-yl)-4-oxo-3-quinolinecarboxylic acid, monohydrochloride	InChI=1S/C21H24FN3O4.ClH/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H/t11-,16+;/m0./s1	Cl.[H][C@@]12CCCN[C@]1([H])CN(C2)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1	Vigamox				kegg	D00874	C08054;	;formula	C21H25ClFN3O4	C21H24FN3O4.HCl;	;drugbank	DB00218;	;cas	186826-86-8;	;patent	US2011212990	WO2011121596	US2010152229;	;pmid	21746982	22219661	20158483	22015966;	;reaxys	8377447
chebi:85762				sphingomyelin 41:2		SM(41:2)	SM 41:2	C46H91N2O6P	sphingomyelin(41:2)	C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*]	799.198302		chebi:64583		formula	C46H91N2O6P
chebi:115581				2-methoxy-4-[[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)amino]methylidene]-1-cyclohexa-2,5-dienone		SNCLOBITEKDZTN-UHFFFAOYSA-N	COC1=CC2=C(CCC3=C2N=C(S3)NC=C4C=CC(=O)C(=C4)OC)C=C1	InChI=1S/C20H18N2O3S/c1-24-14-6-4-13-5-8-18-19(15(13)10-14)22-20(26-18)21-11-12-3-7-16(23)17(9-12)25-2/h3-4,6-7,9-11H,5,8H2,1-2H3,(H,21,22)	C20H18N2O3S	366.435				lincs	LSM-27038;	;formula	C20H18N2O3S
chebi:84640				(Sp)-cGMPS		Sp-cGMPS	C10H12N5O6PS	InChI=1S/C10H12N5O6PS/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(20-9)1-19-22(18,23)21-6/h2-3,5-6,9,16H,1H2,(H,18,23)(H3,11,13,14,17)/t3-,5-,6-,9-,22+/m1/s1	guanosine-3,5-cyclic monophosphorothioate, Sp-isomer	361.27100	(Sp)-guanosine-3',5'-cyclic monophosphorothioate	2-amino-9-[(2S,4aR,6R,7R,7aS)-7-hydroxy-2-oxo-2-sulfanyltetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2CO[P@@](S)(=O)O[C@H]2[C@H]1O	JZAJZXRXCHCRMU-FHIGPPGSSA-N				reaxys	9156879;	;formula	C10H12N5O6PS;	;pmid	24605759
chebi:93282				4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid		C16H9F3N2O3	C1=CC(=CC(=C1)C(F)(F)F)C2=NC(=NO2)C3=CC=C(C=C3)C(=O)O	InChI=1S/C16H9F3N2O3/c17-16(18,19)12-3-1-2-11(8-12)14-20-13(21-24-14)9-4-6-10(7-5-9)15(22)23/h1-8H,(H,22,23)	CIVCXVHZHOVCDJ-UHFFFAOYSA-N	334.250				lincs	LSM-3633;	;formula	C16H9F3N2O3
chebi:130129				2-[(3R,6aR,8R,10aR)-3-hydroxy-1-(4-oxanylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-chlorophenyl)methyl]acetamide		BAOGUHJCPJUNNL-ODAXIHTASA-N	C1C[C@@H]2[C@H](COC[C@@H](CN2CC3CCOCC3)O)O[C@H]1CC(=O)NCC4=CC=C(C=C4)Cl	C24H35ClN2O5	466.999	InChI=1S/C24H35ClN2O5/c25-19-3-1-17(2-4-19)12-26-24(29)11-21-5-6-22-23(32-21)16-31-15-20(28)14-27(22)13-18-7-9-30-10-8-18/h1-4,18,20-23,28H,5-16H2,(H,26,29)/t20-,21-,22-,23+/m1/s1				lincs	LSM-41679;	;formula	C24H35ClN2O5
chebi:112270				2-methyl-3-(phenylmethylthio)-1H-indole		C16H15NS	253.364	LONJHSQLGJHHKK-UHFFFAOYSA-N	CC1=C(C2=CC=CC=C2N1)SCC3=CC=CC=C3	InChI=1S/C16H15NS/c1-12-16(14-9-5-6-10-15(14)17-12)18-11-13-7-3-2-4-8-13/h2-10,17H,11H2,1H3				lincs	LSM-23682;	;formula	C16H15NS
chebi:88270				6-deoxy-6-sulfo-D-gluconic acid		6-deoxy-D-gluconic acid 6-sulfonate	6-deoxy-6-sulfo-D-gluconic acid	C6H12O9S	260.220	6-deoxy-6-sulfogluconic acid	SBCIXDBITAKZCS-SQOUGZDYSA-N	C([C@@H]([C@H]([C@@H]([C@@H](CS(O)(=O)=O)O)O)O)O)(O)=O	InChI=1S/C6H12O9S/c7-2(1-16(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4+,5-/m1/s1		chebi:38029	chebi:63436		metacyc	CPD-18482;	;formula	C6H12O9S;	;pmid	26195800
chebi:62497				7-(3-methylbut-2-enyl)-L-tryptophan zwitterion		CC(C)=CCc1cccc2c(C[C@H]([NH3+])C([O-])=O)c[nH]c12	InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(17)16(19)20/h3-6,9,14,18H,7-8,17H2,1-2H3,(H,19,20)/t14-/m0/s1	272.34220	7-(3-methylbut-2-enyl)-L-tryptophan	OLFAGKNOXHVNHG-AWEZNQCLSA-N	(2S)-2-ammonio-3-[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]propanoate	C16H20N2O2				metacyc	CPD-12156;	;formula	C16H20N2O2
chebi:132111				syringate		197.165	4-hydroxy-3,5-dimethoxybenzoate	InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)/p-1	C9H9O5	JMSVCTWVEWCHDZ-UHFFFAOYSA-M	C=1C(=CC(=C(O)C1OC)OC)C([O-])=O		chebi:25236	chebi:24675		reaxys	3675103;	;formula	C9H9O5
chebi:9771				Tubeimoside I		1319.437	Tubeimoside I	C63H98O29	MCPFEAJYKIXPQF-DXZAWUHFSA-N	InChI=1S/C63H98O29/c1-26-46-47(88-51-43(76)38(71)30(67)22-81-51)45(78)53(84-26)90-48-39(72)31(68)23-82-54(48)92-56(79)63-15-13-57(2,3)17-28(63)27-9-10-35-59(5)18-29(66)50(60(6,25-65)34(59)11-12-62(35,8)61(27,7)14-16-63)91-55-49(42(75)40(73)32(21-64)86-55)89-52-44(77)41(74)33(24-83-52)85-36(69)19-58(4,80)20-37(70)87-46/h9,26,28-35,38-55,64-68,71-78,80H,10-25H2,1-8H3/t26-,28-,29-,30+,31-,32+,33-,34+,35+,38-,39-,40+,41-,42-,43+,44+,45+,46-,47-,48+,49+,50-,51-,52-,53-,54-,55-,58-,59-,60-,61+,62+,63-/m0/s1	C[C@@H]1O[C@H]2O[C@@H]3[C@@H](O)[C@@H](O)CO[C@H]3OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](OC(=O)C[C@](C)(O)CC(=O)O[C@@H]1[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4				cas	102040-03-9;	;kegg	C08987;	;knapsack	C00003557;	;formula	C63H98O29
chebi:96259				N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		552.641	InChI=1S/C29H32N2O7S/c1-19-15-31(20(2)17-32)39(34,35)28-12-10-22(21-7-5-4-6-8-21)13-26(28)38-27(19)16-30(3)29(33)23-9-11-24-25(14-23)37-18-36-24/h4-14,19-20,27,32H,15-18H2,1-3H3/t19-,20-,27-/m0/s1	YBZIDMTZSSULOY-OSOCVKALSA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3)O[C@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@@H](C)CO	C29H32N2O7S				lincs	LSM-7638;	;formula	C29H32N2O7S
chebi:118218				1-(3,5-dichlorophenyl)-3-[(2S,3R,6R)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)-3-oxanyl]urea		454.370	SSRDXPKUDSQVJV-BZUAXINKSA-N	CCS(=O)(=O)NCC[C@H]1CC[C@H]([C@H](O1)CO)NC(=O)NC2=CC(=CC(=C2)Cl)Cl	InChI=1S/C17H25Cl2N3O5S/c1-2-28(25,26)20-6-5-14-3-4-15(16(10-23)27-14)22-17(24)21-13-8-11(18)7-12(19)9-13/h7-9,14-16,20,23H,2-6,10H2,1H3,(H2,21,22,24)/t14-,15-,16-/m1/s1	C17H25Cl2N3O5S				lincs	LSM-29667;	;formula	C17H25Cl2N3O5S
chebi:33039				pentafluoro(oxo)chromate(1-)		[CrF5O](-)	GRCNUWSRZWUOON-UHFFFAOYSA-I	162.98752	pentafluoridooxidochromate(VI)	pentafluorooxochromate(1-)	InChI=1S/Cr.5FH.O/h;5*1H;/q+4;;;;;;/p-5	CrF5O	F[Cr-](F)(F)(F)(F)=O	pentafluoridooxidochromate(1-)				gmelin	325245;	;formula	CrF5O;	;molbase	1006
chebi:121856				N-[2,5-diethoxy-4-[[2-(3-methoxyphenyl)-1-oxoethyl]amino]phenyl]-2-furancarboxamide		InChI=1S/C24H26N2O6/c1-4-30-21-15-19(26-24(28)20-10-7-11-32-20)22(31-5-2)14-18(21)25-23(27)13-16-8-6-9-17(12-16)29-3/h6-12,14-15H,4-5,13H2,1-3H3,(H,25,27)(H,26,28)	XKLSLQRIDUZKNN-UHFFFAOYSA-N	CCOC1=CC(=C(C=C1NC(=O)C2=CC=CO2)OCC)NC(=O)CC3=CC(=CC=C3)OC	C24H26N2O6	438.474				lincs	LSM-33299;	;formula	C24H26N2O6
chebi:127810				1-[(1R,2aR,8bR)-1-(hydroxymethyl)-4-[(2-methoxyphenyl)-oxomethyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-(3-pyridinyl)ethanone		XLJJZSBNOHLXNG-WRALFONMSA-N	COC1=CC=CC=C1C(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)CC4=CN=CC=C4)CO)C5=CC=CC=C52	443.495	InChI=1S/C26H25N3O4/c1-33-23-11-5-3-9-19(23)26(32)28-15-21-25(18-8-2-4-10-20(18)28)22(16-30)29(21)24(31)13-17-7-6-12-27-14-17/h2-12,14,21-22,25,30H,13,15-16H2,1H3/t21-,22-,25+/m0/s1	C26H25N3O4				lincs	LSM-39366;	;formula	C26H25N3O4
chebi:77956				L-erythro-sphingosine(1+)		WWUZIQQURGPMPG-MCXRAWCPSA-O	(2R,3S,4E)-1,3-dihydroxyoctadec-4-en-2-aminium	CCCCCCCCCCCCC\\C=C\\[C@H](O)[C@H]([NH3+])CO	D-erythro-sphing-4-enine	L-erythro-sphing-4-enine(1+)	InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m1/s1	C18H38NO2	300.49930				pmid	12783875	632688;	;formula	C18H38NO2
chebi:129786				(2-fluorophenyl)-[(1S)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(phenylmethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanone		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)C5=CC=CC=C5F)CC6=CC=CC=C6)CO	XDRXNHRVZRZROT-AREMUKBSSA-N	InChI=1S/C30H30FN3O3/c1-32-25-14-21(37-2)12-13-23(25)27-28(32)26(16-35)33(15-20-8-4-3-5-9-20)17-30(27)18-34(19-30)29(36)22-10-6-7-11-24(22)31/h3-14,26,35H,15-19H2,1-2H3/t26-/m1/s1	C30H30FN3O3	499.577				lincs	LSM-41337;	;formula	C30H30FN3O3
chebi:110788				2-methoxy-N-[(4S,7S,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		513.627	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3OC	PWYLLXJABFYBFY-DYLHXGEVSA-N	InChI=1S/C28H39N3O6/c1-19-14-31(15-21-9-7-8-10-24(21)35-5)20(2)17-37-25-12-11-22(29-27(32)18-34-4)13-23(25)28(33)30(3)16-26(19)36-6/h7-13,19-20,26H,14-18H2,1-6H3,(H,29,32)/t19-,20-,26-/m0/s1	C28H39N3O6		chebi:24995		lincs	LSM-22232;	;formula	C28H39N3O6
chebi:110921				1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C30H44N4O5	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C	540.695	OWRRZEUGKXIWTQ-TZTMDHJLSA-N	InChI=1S/C30H44N4O5/c1-21-18-34(22(2)20-35)29(36)26-17-25(32-30(37)31-24-12-7-6-8-13-24)14-15-27(26)39-23(3)11-9-10-16-38-28(21)19-33(4)5/h6-8,12-15,17,21-23,28,35H,9-11,16,18-20H2,1-5H3,(H2,31,32,37)/t21-,22-,23-,28-/m1/s1		chebi:24995		lincs	LSM-22365;	;formula	C30H44N4O5
chebi:92477				1H-indole-3-carboxylic acid 2-(1-piperidinyl)ethyl ester		YGKPIROTKVQCCU-UHFFFAOYSA-N	C16H20N2O2	InChI=1S/C16H20N2O2/c19-16(20-11-10-18-8-4-1-5-9-18)14-12-17-15-7-3-2-6-13(14)15/h2-3,6-7,12,17H,1,4-5,8-11H2	C1CCN(CC1)CCOC(=O)C2=CNC3=CC=CC=C32	272.343		chebi:46867		lincs	LSM-2594;	;formula	C16H20N2O2
chebi:75235				(13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoate		(13R)-hydroxy-(14S,15S)-epoxyeicosa-(5Z,8Z,11Z)-trienoate	C20H31O4	InChI=1S/C20H32O4/c1-2-3-11-15-18-20(24-18)17(21)14-12-9-7-5-4-6-8-10-13-16-19(22)23/h5-8,12,14,17-18,20-21H,2-4,9-11,13,15-16H2,1H3,(H,22,23)/p-1/b7-5-,8-6-,14-12-/t17-,18+,20+/m1/s1	CCCCC[C@@H]1O[C@H]1[C@H](O)\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O	335.45770	(5Z,8Z,11Z,13R)-13-hydroxy-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoate	FMRVHRPEVIVXKX-ZJIVTKJASA-M		chebi:57560	chebi:131871		formula	C20H31O4
chebi:70244				23-O-acetylshengmanol 3-O-beta-D-xylopyranoside		IHEJMZHKJYHVFF-JUKRZFGDSA-N	InChI=1S/C37H58O10/c1-18(15-21(45-19(2)38)30-33(5,6)47-30)25-27(41)29(43)35(8)23-10-9-22-32(3,4)24(46-31-28(42)26(40)20(39)16-44-31)11-12-36(22)17-37(23,36)14-13-34(25,35)7/h18,20-26,28-31,39-40,42-43H,9-17H2,1-8H3/t18-,20-,21-,22+,23+,24+,25+,26+,28-,29+,30+,31+,34-,35-,36-,37+/m1/s1	C37H58O10	662.85040	[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@@]([H])([C@H](C)C[C@@H](OC(C)=O)[C@]5([H])OC5(C)C)C(=O)[C@H](O)[C@@]4(C)[C@]2([H])CC[C@@]3([H])C1(C)C				pmid	21082802;	;formula	C37H58O10
chebi:104967				5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-furanyl)-4-oxazolecarbonitrile		C1CN(CC2=CC=CC=C21)C3=C(N=C(O3)C4=CC=CO4)C#N	291.305	C17H13N3O2	InChI=1S/C17H13N3O2/c18-10-14-17(22-16(19-14)15-6-3-9-21-15)20-8-7-12-4-1-2-5-13(12)11-20/h1-6,9H,7-8,11H2	LNROJYWTBBRMMG-UHFFFAOYSA-N				lincs	LSM-16330;	;formula	C17H13N3O2
chebi:39326				hexythiazox		(4RS,5RS)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide	C17H21ClN2O2S	rel-(4R,5R)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide	trans-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-3-thiazolidinecarboxamide		chebi:48881		cas	78587-05-0;	;beilstein	8646715;	;formula	C17H21ClN2O2S
chebi:110344				2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide		SQCXDLWHKVIWRB-HWMSKCLUSA-N	556.605	C28H29FN2O7S	InChI=1S/C28H29FN2O7S/c1-36-20-7-2-17(3-8-20)15-30-27(33)14-21-13-24-23-12-19(6-11-25(23)38-28(24)26(16-32)37-21)31-39(34,35)22-9-4-18(29)5-10-22/h2-12,21,24,26,28,31-32H,13-16H2,1H3,(H,30,33)/t21-,24+,26+,28-/m1/s1	COC1=CC=C(C=C1)CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F		chebi:35358		lincs	LSM-21793;	;formula	C28H29FN2O7S
chebi:66379				michaolide F		(1aS,1bS,4aR,5R,7E,11E,14R,14aS)-5-hydroxy-7,11,14a-trimethyl-4-methylidene-3-oxo-1a,1b,3,4,4a,5,6,9,10,13,14,14a-dodecahydrooxireno[13,14]cyclotetradeca[1,2-b]furan-14-yl acetate	DNLZLOKORIRWAI-HSRCVKCWSA-N	390.47000	C22H30O6	InChI=1S/C22H30O6/c1-12-7-6-8-13(2)11-16(24)18-14(3)21(25)27-19(18)20-22(5,28-20)17(10-9-12)26-15(4)23/h8-9,16-20,24H,3,6-7,10-11H2,1-2,4-5H3/b12-9+,13-8+/t16-,17-,18-,19+,20+,22+/m1/s1	[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](O)C\\C(C)=C\\CC\\C(C)=C\\C[C@@H](OC(C)=O)[C@]1(C)O[C@@]21[H]		chebi:37581	chebi:35681	chebi:32955	chebi:47622		reaxys	11101590;	;formula	C22H30O6;	;pmid	17473465
chebi:131056				LSM-42604		InChI=1S/C22H33N3O3/c1-6-8-16-9-11-17(12-10-16)21-18(13-24(5)20(27)7-2)25(19(21)14-26)22(28)23-15(3)4/h6,8-12,15,18-19,21,26H,7,13-14H2,1-5H3,(H,23,28)/t18-,19+,21+/m1/s1	CCC(=O)N(C)C[C@@H]1[C@@H]([C@@H](N1C(=O)NC(C)C)CO)C2=CC=C(C=C2)C=CC	387.517	C22H33N3O3	YDHFMTCRVQBOGL-DYXWJJEUSA-N				lincs	LSM-42604;	;formula	C22H33N3O3
chebi:124464				N-[[(2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylmethanesulfonamide		427.560	GJNVPSGZCJMKRU-VCBZYWHSSA-N	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)S(=O)(=O)C)[C@@H](C)CO	C20H33N3O5S	InChI=1S/C20H33N3O5S/c1-14-11-23(15(2)13-24)20(25)10-16-9-17(21(3)4)7-8-18(16)28-19(14)12-22(5)29(6,26)27/h7-9,14-15,19,24H,10-13H2,1-6H3/t14-,15+,19+/m1/s1		chebi:23665		lincs	LSM-35906;	;formula	C20H33N3O5S
chebi:60131				(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate		155.12810	(1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate	O[C@@H]1C=CC=C[C@@]1(O)C([O-])=O	PUCYIVFXTPWJDD-VDTYLAMSSA-M	C7H7O4	(1S,2R)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylate	InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/t5-,7+/m1/s1		chebi:36465		formula	C7H7O4
chebi:126575				LSM-38139		C[C@H]1C(=O)N(C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C	415.484	OISGRMDYSXSLAB-YDGZCJQPSA-N	InChI=1S/C22H29N3O5/c1-14-21(26)24(2)13-20-19(28-4)8-6-16(30-20)9-10-29-18-7-5-15(12-23)11-17(18)22(27)25(14)3/h5,7,11,14,16,19-20H,6,8-10,13H2,1-4H3/t14-,16+,19+,20+/m0/s1	C22H29N3O5		chebi:24995		lincs	LSM-38139;	;formula	C22H29N3O5
chebi:27461		chebi:9097	chebi:26637		Selenohomocystine		NBQXBIDZPLKFHR-WDSKDSINSA-N	selenohomocystine	C8H16N2O4Se2	N[C@@H](CC[Se][Se]CC[C@H](N)C(O)=O)C(O)=O	Selenohomocystine	362.143	InChI=1S/C8H16N2O4Se2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1				kegg	C05707;	;knapsack	C00015218;	;formula	C8H16N2O4Se2
chebi:71620				cardenolide		InChI=1S/C23H34O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h13,16-20H,3-12,14H2,1-2H3/t16?,17-,18+,19+,20-,22-,23+/m0/s1	[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@]([H])(CC[C@]21[H])C1=CC(=O)OC1	JIUWTCXNUNHEGP-GJHPUSIBSA-N	342.51490	card-20(22)-enolide	C23H34O2		chebi:74634		wikipedia	Cardenolide;	;formula	C23H34O2
chebi:1934				4-Substituted phenylacetonitrile		[*]c1ccc(CC#N)cc1	C8H6NR	116.140	4-Substituted phenylacetonitrile				kegg	C04116;	;formula	C8H6NR
chebi:70416				3beta-hydroxyfriedelan-23-oic acid		InChI=1S/C31H52O3/c1-26(2)12-13-27(3)14-16-30(6)23-10-11-28(4)20(18-25(33)34)21(32)8-9-22(28)29(23,5)15-17-31(30,7)24(27)19-26/h20-24,32H,8-19H2,1-7H3,(H,33,34)/t20-,21-,22+,23-,24+,27+,28+,29-,30+,31-/m0/s1	CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](CC(O)=O)[C@@H](O)CC[C@H]5[C@]4(C)CC[C@@]3(C)[C@@H]2C1	MCQITBJTZHPOCF-NOHCWTEQSA-N	472.74280	[(3S,4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS)-3-hydroxy-4a,6b,8a,11,11,12b,14a-heptamethyldocosahydropicen-4-yl]acetic acid	C31H52O3		chebi:35868		pmid	20958014;	;formula	C31H52O3
chebi:47770				phytantriol		InChI=1S/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3	C20H42O3	3,7,11,15-tetramethyl-1,2,3-hexadecanetriol	CGIHFIDULQUVJG-UHFFFAOYSA-N	330.54568	Phytantriol	CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C(O)CO	3,7,11,15-tetramethylhexadecane-1,2,3-triol				cas	74563-64-7;	;beilstein	1866094;	;reaxys	1866094;	;formula	C20H42O3;	;pmid	17365138
chebi:97922				N-[(2R,4aS,12aR)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-fluorobenzamide		CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)F)CC(=O)N(C)C	C25H28FN3O5	InChI=1S/C25H28FN3O5/c1-28(2)23(30)13-18-9-10-20-22(34-18)14-33-21-11-8-17(12-19(21)25(32)29(20)3)27-24(31)15-4-6-16(26)7-5-15/h4-8,11-12,18,20,22H,9-10,13-14H2,1-3H3,(H,27,31)/t18-,20+,22+/m1/s1	469.506	VIDGDBZXEWMIQL-CBQOVEMMSA-N				lincs	LSM-9301;	;formula	C25H28FN3O5
chebi:1254				cis-2-oxohept-3-enedioic acid		InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/b3-1-	172.13542	C7H8O5	2-Oxohept-3-ene-1,7-dioate	HYVSZVZMTYIHKF-IWQZZHSRSA-N	(3Z)-2-oxohept-3-enedioic acid	OC(=O)CC\\C=C/C(=O)C(O)=O	2-Oxohept-3-enedioate		chebi:48061		kegg	C03063;	;formula	C7H8O5
chebi:59178				bromazine hydrochloride		bromodiphenhydramine HCl	2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanaminium chloride	C17H21BrClNO	ZQDJSWUEGOYDGT-UHFFFAOYSA-N	InChI=1S/C17H20BrNO.ClH/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;/h3-11,17H,12-13H2,1-2H3;1H	2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine hydrochloride (1:1)	bromazine HCl	2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine hydrochloride	370.71200	bromodiphenhydramine hydrochloride	beta-(p-bromobenzhydryloxy)ethyldimethylamine hydrochloride	2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine hydrochloride	[Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccc(Br)cc1				cas	1808-12-4;	;drugbank	DB01237;	;kegg	D03166;	;beilstein	3754363;	;formula	C17H21BrClNO
chebi:117828				N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		InChI=1S/C30H45N3O6S/c1-21-10-13-26(14-11-21)40(36,37)31-25-12-15-28-27(17-25)30(35)33(23(3)20-34)18-22(2)29(19-32(5)6)38-16-8-7-9-24(4)39-28/h10-15,17,22-24,29,31,34H,7-9,16,18-20H2,1-6H3/t22-,23-,24+,29+/m0/s1	C30H45N3O6S	575.762	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)C	PRCUBQSECBZBSK-PHBCIFJZSA-N		chebi:24995		lincs	LSM-29277;	;formula	C30H45N3O6S
chebi:40810		chebi:39356	chebi:40806		2,5-dinitrophenol		C6H4N2O5	2,5-dinitrophenol	184.10640	gamma-dinitrophenol	2,5-DNP	InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H	Oc1cc(ccc1[N+]([O-])=O)[N+]([O-])=O	UWEZBKLLMKVIPI-UHFFFAOYSA-N		chebi:39352		cas	329-71-5;	;beilstein	1913411;	;gmelin	102981;	;formula	C6H4N2O5	184.10640
chebi:70107				Schizanthine O		IIIIUNUEKKQHPF-ASOCZDCUSA-N	337.41070	3alpha-(E)-4-hydroxysenecioyloxy-6beta-senecioyloxytropane	InChI=1S/C18H27NO5/c1-11(2)5-17(21)24-16-8-13-7-14(9-15(16)19(13)4)23-18(22)6-12(3)10-20/h5-6,13-16,20H,7-10H2,1-4H3/b12-6+/t13-,14+,15+,16+/m0/s1	[H][C@]12C[C@H](C[C@]([H])([C@@H](C1)OC(=O)C=C(C)C)N2C)OC(=O)\\C=C(/C)CO	C18H27NO5				pmid	21171571;	;formula	C18H27NO5
chebi:18011		chebi:2711	chebi:13831		androstane-3alpha,17beta-diol		C19H32O2	[H][C@@]12CCC3C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]	androstane-3alpha,17beta-diol	Androstan-3alpha,17beta-diol	androstan-3alpha,17beta-diol	InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13-,14+,15+,16+,17+,18+,19+/m1/s1	292.45618	CBMYJHIOYJEBSB-JBDJBKRMSA-N		chebi:27727	chebi:36835		beilstein	5262418;	;kegg	C03852;	;formula	C19H32O2
chebi:111913				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		C26H41N3O5	CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@H]1C)C)OC)C	YETRFLOTOCCFGD-GLDPYIMESA-N	InChI=1S/C26H41N3O5/c1-6-11-29-15-18(2)24(32-5)16-28(4)26(31)22-8-7-21(14-23(22)34-17-19(29)3)27-25(30)20-9-12-33-13-10-20/h7-8,14,18-20,24H,6,9-13,15-17H2,1-5H3,(H,27,30)/t18-,19+,24-/m0/s1	475.622		chebi:24995		lincs	LSM-23326;	;formula	C26H41N3O5
chebi:57709				2-amino-3-oxo-4-(phosphonatooxy)butanoate		InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/p-3	NC(C([O-])=O)C(=O)COP([O-])([O-])=O	210.05880	2-amino-3-oxo-4-(phosphonooxy)butanoate	C4H5NO7P	LMKSRFWSQAKTOE-UHFFFAOYSA-K	2-amino-3-oxo-4-(phosphonatooxy)butanoate		chebi:35757		formula	C4H5NO7P
chebi:93365				N-(3,4-dimethylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide		SNFROMRRGGKYTF-UHFFFAOYSA-N	InChI=1S/C17H18N2O3S/c1-11-3-5-14(9-12(11)2)19-23(21,22)15-6-7-16-13(10-15)4-8-17(20)18-16/h3,5-7,9-10,19H,4,8H2,1-2H3,(H,18,20)	CC1=C(C=C(C=C1)NS(=O)(=O)C2=CC3=C(C=C2)NC(=O)CC3)C	C17H18N2O3S	330.403				lincs	LSM-3740;	;formula	C17H18N2O3S
chebi:86460				(R)-lipoyl-GMP(1-)		Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O	InChI=1S/C18H26N5O9PS2/c19-18-21-15-12(16(27)22-18)20-8-23(15)17-14(26)13(25)10(31-17)7-30-33(28,29)32-11(24)4-2-1-3-9-5-6-34-35-9/h8-10,13-14,17,25-26H,1-7H2,(H,28,29)(H3,19,21,22,27)/p-1/t9-,10-,13-,14-,17-/m1/s1	CBFBRENOWPXOON-GDHWZLSQSA-M	(R)-lipoyl-GMP	C18H25N5O9PS2	550.52400	5'-O-[({5-[(3R)-1,2-dithiolan-3-yl]pentanoyl}oxy)phosphinato]guanosine				pmid	11382754;	;formula	C18H25N5O9PS2
chebi:125097				(1R,5S)-3-(1,3-benzodioxol-5-ylmethyl)-7-[4-(3-pyridinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		C1[C@@H]2C([C@@H](N2)CN1CC3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CN=CC=C6	WBGXRZPLVSELSO-SVGJNIJCSA-N	C24H23N3O2	InChI=1S/C24H23N3O2/c1-2-19(11-25-9-1)17-4-6-18(7-5-17)24-20-13-27(14-21(24)26-20)12-16-3-8-22-23(10-16)29-15-28-22/h1-11,20-21,24,26H,12-15H2/t20-,21+,24?	385.459				lincs	LSM-36559;	;formula	C24H23N3O2
chebi:67765				(R)-3,4-Dihydro-4,6,8-trihydroxy-4,5-dimethyl-3-methyleneisochromen-1-one		InChI=1S/C12H12O5/c1-5-7(13)4-8(14)9-10(5)12(3,16)6(2)17-11(9)15/h4,13-14,16H,2H2,1,3H3/t12-/m0/s1	236.22070	Cc1c(O)cc(O)c2C(=O)OC(=C)[C@](C)(O)c12	RFLUVNUXLRYNNJ-LBPRGKRZSA-N	C12H12O5		chebi:24676		pmid	21265556;	;formula	C12H12O5
chebi:88923				PC(20:4(8Z,11Z,14Z,17Z)/P-18:1(11Z))		[2-({3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium	Phosphatidylcholine(38:5)	PC(20:4n3/18:1n7)	792.121	Phosphatidylcholine(20:4/18:1)	Lecithin	InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25,27,38,41,45H,6-7,9,11-13,15,18,21,23-24,26,28-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,27-25-,41-38-	PC aa C38:5	GPCho(38:5)	PC(38:5)	PC(20:4/18:1)	1-Eicsoatetraenoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphocholine	Phosphatidylcholine(20:4n3/18:1n7)	1-Eicsoic acid	GPCho(20:4/18:1)	Phosphatidylcholine(20:4w3/18:1w7)	GPCho(20:4n3/18:1n7)	CRMVSSHWYQUQEP-IDSBLRLXSA-N	PC(20:4w3/18:1w7)	C(C(COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)O/C=C\\CCCCCCCC/C=C\\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	1-Eicsoate	GPCho(20:4w3/18:1w7)	C46H82NO7P		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08490;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H82NO7P;	;pmid	24023812
chebi:87212				azocarmine G(1-)		IBIWIZFYQXMEJP-UHFFFAOYSA-M	InChI=1S/C28H19N3O6S2/c32-38(33,34)20-12-10-18(11-13-20)29-25-17-27-28(22-15-14-21(16-23(22)25)39(35,36)37)30-24-8-4-5-9-26(24)31(27)19-6-2-1-3-7-19/h1-17H,(H2,32,33,34,35,36,37)/p-1	7-phenyl-5-(4-sulfonatoanilino)benzo[a]phenazin-7-ium-3-sulfonate	C28H18N3O6S2	azocarmine G anion	[O-]S(=O)(=O)c1ccc(Nc2cc3[n+](-c4ccccc4)c4ccccc4nc3c3ccc(cc23)S([O-])(=O)=O)cc1	556.59000		chebi:33554		formula	C28H18N3O6S2
chebi:17407		chebi:11488	chebi:19789	chebi:12874	chebi:11491	chebi:12854	chebi:10700	chebi:42496		2-trans,6-trans-farnesyl diphosphate		VWFJDQUYCIWHTN-YFVJMOTDSA-N	Farnesyl diphosphate	trans,trans-Farnesyl diphosphate	Farnesyl pyrophosphate	C15H28O7P2	2-trans,6-trans-Farnesyl diphosphate	(all-E)-farnesyl diphosphate	(2E,6E)-farnesol diphosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(O)=O	(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate	(2E,6E)-farnesyl diphosphate	FARNESYL DIPHOSPHATE	all-trans-farnesyl pyrophosphate	2-trans,6-trans-farnesyl diphosphate	2-trans,6-trans-farnesyl pyrophosphate	(E,E)-farnesyl pyrophosphate	(2E,6E)-farnesyl pyrophosphate	382.32610	trans-trans-farnesyl diphosphate	InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+	trans,trans-farnesyl diphosphate	(2E,6E)-Farnesyl diphosphate		chebi:50277		beilstein	2482197;	;pdbechem	FPP;	;kegg	C00448;	;formula	C15H28O7P2;	;lipid_maps_instance	LMPR0103010002;	;cas	13058-04-3	372-97-4;	;pmid	7753173;	;knapsack	C00000907	C00007268;	;reaxys	2482197
chebi:94137				6-methyl-N,4-diphenyl-2-quinazolinamine		LADHZYINNPRTRO-UHFFFAOYSA-N	C21H17N3	InChI=1S/C21H17N3/c1-15-12-13-19-18(14-15)20(16-8-4-2-5-9-16)24-21(23-19)22-17-10-6-3-7-11-17/h2-14H,1H3,(H,22,23,24)	311.381	CC1=CC2=C(C=C1)N=C(N=C2C3=CC=CC=C3)NC4=CC=CC=C4				lincs	LSM-4750;	;formula	C21H17N3
chebi:34130		chebi:63967		11,12-EET		all-cis-11,12-epoxyeicosa-5,8,11-trienoic acid	11,12-EET	11,12-epoxyarachidonic acid	11,12-epoxy-5Z,8Z,14Z-eicosatrienoic acid	C20H32O3	(5Z,8Z,14Z)-11,12-Epoxyeicosa-5,8,14-trienoic acid	DXOYQVHGIODESM-KROJNAHFSA-N	(+/-)11,12-EpETrE	(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid	InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-	320.46630	CCCCC\\C=C/CC1OC1C\\C=C/C\\C=C/CCCC(O)=O	11,12-EpETrE	11,12-epoxy-5Z,8Z,11Z-icosatrienoic acid	(5Z,8Z,14Z)-11,12-Epoxyicosa-5,8,14-trienoic acid		chebi:64007		kegg	C14770;	;hmdb	HMDB10409;	;reaxys	5067342;	;formula	C20H32O3;	;lipid_maps_instance	LMFA03080004
chebi:71057				3-pyridylacetylglycine		OC(=O)CNC(=O)Cc1cccnc1	[(pyridin-3-ylacetyl)amino]acetic acid	YVAORMCUQHSLMO-UHFFFAOYSA-N	N-(pyridin-3-ylacetyl)glycine	194.18730	InChI=1S/C9H10N2O3/c12-8(11-6-9(13)14)4-7-2-1-3-10-5-7/h1-3,5H,4,6H2,(H,11,12)(H,13,14)	C9H10N2O3		chebi:16180		reaxys	477084;	;formula	C9H10N2O3;	;pmid	22770225
chebi:102861				2-fluoro-N-[2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]-2-oxanyl]ethyl]benzamide		InChI=1S/C22H27FN2O5S/c1-15-6-9-17(10-7-15)31(28,29)25-20-11-8-16(30-21(20)14-26)12-13-24-22(27)18-4-2-3-5-19(18)23/h2-7,9-10,16,20-21,25-26H,8,11-14H2,1H3,(H,24,27)/t16-,20-,21+/m0/s1	CC1=CC=C(C=C1)S(=O)(=O)N[C@H]2CC[C@H](O[C@@H]2CO)CCNC(=O)C3=CC=CC=C3F	450.526	SBFIZHFYYISGJV-ORYQWCPZSA-N	C22H27FN2O5S				lincs	LSM-14207;	;formula	C22H27FN2O5S
chebi:98129				2-[(2S,4aS,12aR)-8-[(2-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide		InChI=1S/C30H38ClN5O6/c1-35-25-9-8-21(18-28(37)32-11-4-12-36-13-15-40-16-14-36)42-27(25)19-41-26-10-7-20(17-22(26)29(35)38)33-30(39)34-24-6-3-2-5-23(24)31/h2-3,5-7,10,17,21,25,27H,4,8-9,11-16,18-19H2,1H3,(H,32,37)(H2,33,34,39)/t21-,25-,27-/m0/s1	600.107	MRBZRZGKCPBOJB-NOOLENRPSA-N	CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4Cl)CC(=O)NCCCN5CCOCC5	C30H38ClN5O6				lincs	LSM-9508;	;formula	C30H38ClN5O6
chebi:69077				epicubebol methyl ether		C16H28O	[H][C@]12[C@@H](CC[C@@H](C)[C@]11CC[C@@](C)(OC)[C@]21[H])C(C)C	InChI=1S/C16H28O/c1-10(2)12-7-6-11(3)16-9-8-15(4,17-5)14(16)13(12)16/h10-14H,6-9H2,1-5H3/t11-,12+,13-,14+,15-,16-/m1/s1	KGDMYCGPRNMUSW-ZTYXSZCMSA-N	236.39290				pmid	22148193;	;formula	C16H28O
chebi:103218				2-[(2S,4aS,12aS)-8-[[(3-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)Cl)CC(=O)OC	InChI=1S/C24H25ClN2O6/c1-27-19-8-7-17(12-22(28)31-2)33-21(19)13-32-20-9-6-16(11-18(20)24(27)30)26-23(29)14-4-3-5-15(25)10-14/h3-6,9-11,17,19,21H,7-8,12-13H2,1-2H3,(H,26,29)/t17-,19-,21+/m0/s1	472.919	C24H25ClN2O6	PZXWXIAUASIELU-HFSMHLIXSA-N				lincs	LSM-14562;	;formula	C24H25ClN2O6
chebi:124708				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO	InChI=1S/C33H38N6O5/c1-20-17-39(22(3)19-40)32(42)25-13-9-15-27(34-31(41)28-16-21(2)36-38(28)5)30(25)44-29(20)18-37(4)33(43)35-26-14-8-11-23-10-6-7-12-24(23)26/h6-16,20,22,29,40H,17-19H2,1-5H3,(H,34,41)(H,35,43)/t20-,22-,29+/m1/s1	MSKWZOLQXMALEK-GLUMPRPGSA-N	C33H38N6O5	598.693				lincs	LSM-36150;	;formula	C33H38N6O5
chebi:93122				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-phenylurea		C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)OC)[C@@H](C)CO	InChI=1S/C30H36N4O7S/c1-20-17-34(21(2)19-35)29(36)25-11-8-12-26(32-30(37)31-22-9-6-5-7-10-22)28(25)41-27(20)18-33(3)42(38,39)24-15-13-23(40-4)14-16-24/h5-16,20-21,27,35H,17-19H2,1-4H3,(H2,31,32,37)/t20-,21+,27+/m1/s1	596.697	C30H36N4O7S	FVBMANNWVHBCBY-BUEREQSYSA-N		chebi:35358		lincs	LSM-3432;	;formula	C30H36N4O7S
chebi:2952				Azidopine		Azidopine	CCOC(=O)C1=C(C)NC(C)=C(C1c1ccccc1C(F)(F)F)C(=O)OCCNC(=O)c1ccc(cc1)N=N#N	InChI=1S/C27H26F3N5O5/c1-4-39-25(37)21-15(2)33-16(3)22(23(21)19-7-5-6-8-20(19)27(28,29)30)26(38)40-14-13-32-24(36)17-9-11-18(12-10-17)34-35-31/h5-12,23,33H,4,13-14H2,1-3H3,(H,32,36)	C27H26F3N5O5	557.522	SWMHKFTXBOJETC-UHFFFAOYSA-N		chebi:22702		cas	90523-31-2;	;kegg	C11282;	;formula	C27H26F3N5O5
chebi:101338				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F	485.541	LPOPNFSKLDAMKV-MRUHUIDDSA-N	InChI=1S/C24H34F3N3O4/c1-15-12-30(10-9-24(25,26)27)16(2)14-34-20-8-7-18(28-22(31)17-5-6-17)11-19(20)23(32)29(3)13-21(15)33-4/h7-8,11,15-17,21H,5-6,9-10,12-14H2,1-4H3,(H,28,31)/t15-,16+,21-/m0/s1	C24H34F3N3O4		chebi:24995		lincs	LSM-12703;	;formula	C24H34F3N3O4
chebi:126462				1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone		C1CN([C@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=CC=C4)CO)C(=O)CC5CC5	362.466	InChI=1S/C23H26N2O2/c26-14-21-18-10-11-25(22(27)12-15-6-7-15)23(18)19-13-17(8-9-20(19)24-21)16-4-2-1-3-5-16/h1-5,8-9,13,15,18,21,23-24,26H,6-7,10-12,14H2/t18-,21+,23-/m0/s1	C23H26N2O2	MBJPQUOUDOTXDS-ZEYPLWLESA-N				lincs	LSM-38026;	;formula	C23H26N2O2
chebi:26254				prenylnaphthoquinone		prenylnaphthoquinones		chebi:26255	chebi:25481		
chebi:68366				15-acetyltrichagmalin E		768.80010	InChI=1S/C40H48O15/c1-11-19(2)33(46)53-35-37(8)18-39(54-22(5)43)38(9,26(37)16-27(45)48-10)25-12-14-36(7)29(28(25)32(51-21(4)42)40(35,39)55-23(6)44)30(50-20(3)41)34(47)52-31(36)24-13-15-49-17-24/h11,13,15,17,25-26,30-32,35H,12,14,16,18H2,1-10H3/b19-11+/t25-,26-,30+,31-,32-,35-,36+,37-,38+,39+,40+/m0/s1	JPEOURBMRMLICN-POSMAMQXSA-N	COC(=O)C[C@H]1[C@]2(C)C[C@@]3(OC(C)=O)[C@]1(C)[C@H]1CC[C@@]4(C)[C@@H](OC(=O)[C@H](OC(C)=O)C4=C1[C@H](OC(C)=O)[C@@]3(OC(C)=O)[C@H]2OC(=O)C(\\C)=C\\C)c1ccoc1	C40H48O15		chebi:25248	chebi:18946	chebi:47622		reaxys	23636717;	;formula	C40H48O15;	;pmid	21268637
chebi:79725				2,2',5-Trichloro-4-hydroxybiphenyl		273.54200	C12H7Cl3O	InChI=1S/C12H7Cl3O/c13-9-4-2-1-3-7(9)8-5-11(15)12(16)6-10(8)14/h1-6,16H	Oc1cc(Cl)c(cc1Cl)-c1ccccc1Cl	BGKASHGJDDQEFI-UHFFFAOYSA-N		chebi:23697		kegg	C15212;	;formula	C12H7Cl3O
chebi:124541				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		C33H40N4O6	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	CGYYYKYOQGTOJG-BURCIIJTSA-N	588.695	InChI=1S/C33H40N4O6/c1-22-19-37(23(2)21-38)32(40)18-25-17-27(34-31(39)16-24-8-6-5-7-9-24)12-15-29(25)43-30(22)20-36(3)33(41)35-26-10-13-28(42-4)14-11-26/h5-15,17,22-23,30,38H,16,18-21H2,1-4H3,(H,34,39)(H,35,41)/t22-,23+,30-/m0/s1				lincs	LSM-35983;	;formula	C33H40N4O6
chebi:40496				(2S,4S,5S)-5-[((2S)-2-\{(3R)-3-benzyl-4-[(4-methylpiperazin-1-yl)carbonyl]-2-oxopiperazin-1-yl\}hexanoyl)amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-isopropylhexanamide		(2S)-2-[(3R)-3-BENZYL-4-N-(4-METHYLPIPERAZIN-1-YL-CARBONYL)2-KETOPIPERAZIN-1-YL]-HEXANOIC ACID AMIDE OF (2R,4S,5S)-5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISO-PROPYLHEXANOYL N-(N-AMIDE)	[H]O[C@@]([H])(C([H])([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N1C(=O)[C@]([H])(N(C(=O)N2C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	739.04264	NGCGSAFHWCZMPV-AKHKZFQHSA-N	(2S,4S,5S)-5-{[(2S)-2-{(3R)-3-benzyl-4-[(4-methylpiperazin-1-yl)carbonyl]-2-oxopiperazin-1-yl}hexanoyl]amino}-N-butyl-6-cyclohexyl-4-hydroxy-2-(1-methylethyl)hexanamide	InChI=1S/C42H70N6O5/c1-6-8-20-36(40(51)44-35(28-32-16-12-10-13-17-32)38(49)30-34(31(3)4)39(50)43-21-9-7-2)47-26-27-48(42(53)46-24-22-45(5)23-25-46)37(41(47)52)29-33-18-14-11-15-19-33/h11,14-15,18-19,31-32,34-38,49H,6-10,12-13,16-17,20-30H2,1-5H3,(H,43,50)(H,44,51)/t34-,35-,36-,37+,38-/m0/s1	C42H70N6O5		chebi:29347		pdbechem	A70;	;formula	C42H70N6O5
chebi:100349				2-[(3R,6aS,8S,10aS)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		C19H26N2O6	C1C[C@H]2[C@@H](COC[C@@H](CN2)O)O[C@@H]1CC(=O)NCC3=CC4=C(C=C3)OCO4	InChI=1S/C19H26N2O6/c22-13-8-20-15-3-2-14(27-18(15)10-24-9-13)6-19(23)21-7-12-1-4-16-17(5-12)26-11-25-16/h1,4-5,13-15,18,20,22H,2-3,6-11H2,(H,21,23)/t13-,14+,15+,18-/m1/s1	378.420	YFRMSEXFMHDWES-LDDOYCOJSA-N				lincs	LSM-11724;	;formula	C19H26N2O6
chebi:60466				peptide zwitterion		peptide zwitterions	C2H4NO2R(C2H2NOR)n				formula	C2H4NO2R(C2H2NOR)n
chebi:111400				N-[(2,4-dichlorophenyl)methylideneamino]-N'-phenyl-2-pyridinecarboximidamide		369.248	InChI=1S/C19H14Cl2N4/c20-15-10-9-14(17(21)12-15)13-23-25-19(18-8-4-5-11-22-18)24-16-6-2-1-3-7-16/h1-13H,(H,24,25)	HMNFZOLNAVJCNT-UHFFFAOYSA-N	C19H14Cl2N4	C1=CC=C(C=C1)N=C(C2=CC=CC=N2)NN=CC3=C(C=C(C=C3)Cl)Cl		chebi:23697		lincs	LSM-22856;	;formula	C19H14Cl2N4
chebi:125697				2-amino-3-methyl-4H-imidazol-5-one 2-(6-methoxy-1H-indol-3-yl)ethanamine		C15H21N5O2	303.360	DFRUTGRPXJKUIB-UHFFFAOYSA-N	InChI=1S/C11H14N2O.C4H7N3O/c1-14-9-2-3-10-8(4-5-12)7-13-11(10)6-9;1-7-2-3(8)6-4(7)5/h2-3,6-7,13H,4-5,12H2,1H3;2H2,1H3,(H2,5,6,8)	CN1CC(=O)N=C1N.COC1=CC2=C(C=C1)C(=CN2)CCN				lincs	LSM-37266;	;formula	C15H21N5O2
chebi:71044				2,3-didehydroadipoyl-CoA(5-)		C27H37N7O19P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxylatopent-4-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	888.60400	ZFXICKRXPZTFPB-BIEWRJSYSA-I	[H]C(CCC([O-])=O)=C([H])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	2,3-didehydroadipoyl-coenzyme A(5-)	2,3-didehydroadipoyl-CoA	InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/t15-,20-,21-,22+,26-/m1/s1				pmid	20660314;	;formula	C27H37N7O19P3S
chebi:102845				N-[(2R,3S,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		C21H29ClN2O5	FKDHCSBIQDWEMT-NEWSRXKRSA-N	C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCC2=CC=CC=C2Cl)CO)NC(=O)C3CCOCC3	InChI=1S/C21H29ClN2O5/c22-17-4-2-1-3-15(17)12-23-20(26)11-16-5-6-18(19(13-25)29-16)24-21(27)14-7-9-28-10-8-14/h1-4,14,16,18-19,25H,5-13H2,(H,23,26)(H,24,27)/t16-,18+,19+/m1/s1	424.919				lincs	LSM-14191;	;formula	C21H29ClN2O5
chebi:28560		chebi:22847	chebi:10430		beta-limit dextrin		beta-Limit dextrin	(C12H20O11)n		chebi:28912		kegg	C02762;	;formula	(C12H20O11)n
chebi:111686				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-oxanecarboxamide		606.634	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CCOCC3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	TZPMNVZBAPWBQT-RRQZXNHTSA-N	InChI=1S/C30H37F3N4O6/c1-18-15-37(19(2)17-38)28(40)23-5-4-6-24(35-27(39)20-11-13-42-14-12-20)26(23)43-25(18)16-36(3)29(41)34-22-9-7-21(8-10-22)30(31,32)33/h4-10,18-20,25,38H,11-17H2,1-3H3,(H,34,41)(H,35,39)/t18-,19-,25+/m1/s1	C30H37F3N4O6				lincs	LSM-23100;	;formula	C30H37F3N4O6
chebi:91018				propanesulfenic acid		92.161	InChI=1S/C3H8OS/c1-2-3-5-4/h4H,2-3H2,1H3	LYNBNVDYPNEWHG-UHFFFAOYSA-N	Cibulins	C(C)CSO	propane-1-SO-thioperoxol	propanesulfanol	C3H8OS		chebi:51334		hmdb	HMDB30299;	;pmid	26661932;	;formula	C3H8OS
chebi:113665				1-[[(2R,3S)-8-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		601.116	C29H33ClN4O6S	InChI=1S/C29H33ClN4O6S/c1-19-16-34(20(2)18-35)28(36)25-15-23(32-41(38,39)24-12-9-21(30)10-13-24)11-14-26(25)40-27(19)17-33(3)29(37)31-22-7-5-4-6-8-22/h4-15,19-20,27,32,35H,16-18H2,1-3H3,(H,31,37)/t19-,20-,27-/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@@H](C)CO	JEFIXRBRGXHONI-OSOCVKALSA-N		chebi:35358		lincs	LSM-25097;	;formula	C29H33ClN4O6S
chebi:124518				N-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-tetrazolyl)acetamide		InChI=1S/C21H31N7O4/c1-14-9-28(15(2)12-29)21(31)8-16-7-17(23-20(30)11-27-13-22-24-25-27)5-6-18(16)32-19(14)10-26(3)4/h5-7,13-15,19,29H,8-12H2,1-4H3,(H,23,30)/t14-,15-,19-/m1/s1	C21H31N7O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)C)[C@H](C)CO	445.516	FEGVFSOLSHLDDV-SPYBWZPUSA-N				lincs	LSM-35960;	;formula	C21H31N7O4
chebi:67299				7-deacetyl-17-epinimolicinol		C26H32O6	InChI=1S/C26H32O6/c1-22(2)17-12-20(28)25(5)16(23(17,3)9-7-19(22)27)6-10-24(4)18(25)13-21(29)32-26(24,30)15-8-11-31-14-15/h7-9,11,13-14,16-17,20,28,30H,6,10,12H2,1-5H3/t16-,17+,20-,23-,24-,25-,26+/m1/s1	440.52870	CC1(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H](CC[C@]4(C)C3=CC(=O)O[C@@]4(O)c3ccoc3)[C@@]2(C)C=CC1=O	(1R,4bR,5R,6aR,10aR,10bR,12aR)-1-(furan-3-yl)-1,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-5,6,6a,10a,10b,11,12,12a-octahydro-1H-naphtho[2,1-f]isochromene-3,8(4bH,7H)-dione	KBHQRXUIHKRZTP-GRSHXKAVSA-N		chebi:35681	chebi:36130	chebi:18946	chebi:51689	chebi:26878		cas	1281766-59-3;	;pmid	21381696;	;formula	C26H32O6;	;reaxys	21448573
chebi:52548				5-formylporphyrin		5-formylporphine	C21H14N4O	CSHLPLIUZBOAGV-UPBRHRMTSA-N	338.36210	O=Cc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2	InChI=1S/C21H14N4O/c26-12-19-20-7-5-17(24-20)10-15-3-1-13(22-15)9-14-2-4-16(23-14)11-18-6-8-21(19)25-18/h1-12,22,25H/b13-9-,14-9-,15-10-,16-11-,17-10-,18-11-,20-19-,21-19-	porphyrin-5-carbaldehyde				beilstein	6820721;	;formula	C21H14N4O
chebi:119538				N-[[(2R,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridinecarboxamide		C[C@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)C(=O)C3=CC=CC=N3)Br)[C@@H](C)CO	GYAQMILCNYFRMN-DEYYWGMASA-N	InChI=1S/C21H25BrN4O4/c1-13-10-26(14(2)12-27)20(28)16-8-15(22)9-24-19(16)30-18(13)11-25(3)21(29)17-6-4-5-7-23-17/h4-9,13-14,18,27H,10-12H2,1-3H3/t13-,14-,18-/m0/s1	C21H25BrN4O4	477.352		chebi:25529		lincs	LSM-30985;	;formula	C21H25BrN4O4
chebi:122530				N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		474.618	C24H34N4O4S	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=NC=CS3)C)OC)C	AIGQWRJTRGZNLS-LLGFUMIMSA-N	InChI=1S/C24H34N4O4S/c1-6-22(29)26-18-7-8-19-20(11-18)32-15-17(3)28(14-23-25-9-10-33-23)12-16(2)21(31-5)13-27(4)24(19)30/h7-11,16-17,21H,6,12-15H2,1-5H3,(H,26,29)/t16-,17+,21-/m1/s1		chebi:24995		lincs	LSM-33973;	;formula	C24H34N4O4S
chebi:76269				robenacoxib		CCc1ccc(Nc2c(F)c(F)cc(F)c2F)c(CC(O)=O)c1	ZEXGDYFACFXQPF-UHFFFAOYSA-N	InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)	{5-ethyl-2-[(2,3,5,6-tetrafluorophenyl)amino]phenyl}acetic acid	robenacoxibum	robenacoxib	327.27350	C16H13F4NO2		chebi:33856	chebi:25384		wikipedia	Robenacoxib;	;formula	C16H13F4NO2;	;cas	220991-32-2;	;patent	US6291523;	;pmid	21281192	23434263	21480932	20922466	21492194	20594071	22227226	20840388	21736587	21767277	19161451	20444036	21281197	20004922	24004933	22673598	19161452	23782347	23638669	23738129	23726662	23438125	23452411	22430026	23106460;	;reaxys	13748212
chebi:93737				LSM-4236		CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=C1[C@H]4[C@@H]3C=C(C4=O)OC)OC)OC)OC	InChI=1S/C22H25NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8-9,12-13,18H,6-7H2,1-5H3,(H,23,24)/t12-,13+,18-/m1/s1	399.438	C22H25NO6	VKPVZFOUXUQJMW-FHSNZYRGSA-N		chebi:22160		lincs	LSM-4236;	;formula	C22H25NO6
chebi:115543				4-methyl-N'-(4-quinazolinyl)benzohydrazide		C16H14N4O	278.309	CC1=CC=C(C=C1)C(=O)NNC2=NC=NC3=CC=CC=C32	InChI=1S/C16H14N4O/c1-11-6-8-12(9-7-11)16(21)20-19-15-13-4-2-3-5-14(13)17-10-18-15/h2-10H,1H3,(H,20,21)(H,17,18,19)	RSDGCYDAXDDFIL-UHFFFAOYSA-N				lincs	LSM-27000;	;formula	C16H14N4O
chebi:111856				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(2-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		InChI=1S/C28H36N4O5/c1-18-15-32(26(33)14-21-7-5-6-12-29-21)19(2)17-37-24-11-10-22(30-27(34)20-8-9-20)13-23(24)28(35)31(3)16-25(18)36-4/h5-7,10-13,18-20,25H,8-9,14-17H2,1-4H3,(H,30,34)/t18-,19+,25-/m0/s1	HCZWFODQKFSZHJ-CEYNDMKZSA-N	508.610	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CC=CC=N4	C28H36N4O5		chebi:24995		lincs	LSM-23269;	;formula	C28H36N4O5
chebi:38053				tri-s-triazine		1,3,4,6,7,9,9b-heptaazaphenalene	c1nc2ncnc3ncnc(n1)n23	C6H3N7	173.13520	InChI=1S/C6H3N7/c1-7-4-9-2-11-6-12-3-10-5(8-1)13(4)6/h1-3H	DKZXTOPFCDDGGX-UHFFFAOYSA-N				cas	204-34-2;	;beilstein	5529795;	;formula	C6H3N7
chebi:126807				LSM-38370		C1CCN2[C@H](CN(C1)S(=O)(=O)C3=CC=CS3)[C@H]([C@H]2CO)C4=CC=C(C=C4)C=CC5=CC=CC=C5	DTWGTGRILLYOKN-RGSZASNESA-N	InChI=1S/C27H30N2O3S2/c30-20-25-27(23-14-12-22(13-15-23)11-10-21-7-2-1-3-8-21)24-19-28(16-4-5-17-29(24)25)34(31,32)26-9-6-18-33-26/h1-3,6-15,18,24-25,27,30H,4-5,16-17,19-20H2/t24-,25-,27-/m1/s1	494.672	C27H30N2O3S2				lincs	LSM-38370;	;formula	C27H30N2O3S2
chebi:38871				3-hydroxybut-2-enoic acid		NVPCGXUWUBHZBD-UHFFFAOYSA-N	InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2,5H,1H3,(H,6,7)	CC(O)=CC(O)=O	C4H6O3	3-hydroxybut-2-enoic acid	102.08864		chebi:79020	chebi:35969		beilstein	4653987;	;formula	C4H6O3
chebi:108741				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide		C24H28N4O4S	YQJJHWKDDJGBPX-ZRGWGRIASA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC4=CC=CC=C4S3)O[C@@H]1CNC)[C@@H](C)CO	InChI=1S/C24H28N4O4S/c1-14-12-28(15(2)13-29)24(31)16-7-6-9-18(21(16)32-19(14)11-25-3)26-22(30)23-27-17-8-4-5-10-20(17)33-23/h4-10,14-15,19,25,29H,11-13H2,1-3H3,(H,26,30)/t14-,15+,19-/m1/s1	468.571				lincs	LSM-20140;	;formula	C24H28N4O4S
chebi:89578				PC(18:2(9Z,12Z)/18:3(6Z,9Z,12Z))		GPCho(18:2w6/18:3w6)	GPCho(36:5)	Lecithin	Phosphatidylcholine(18:2n6/18:3n6)	Phosphatidylcholine(18:2/18:3)	trimethyl(2-{[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium	C44H78NO8P	PC(18:2n6/18:3n6)	InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,27,29,42H,6-13,18-19,24-26,28,30-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,29-27-/t42-/m1/s1	ZYUVFKWRZDKQNL-YHOYFWGCSA-N	1-Linoleoyl-2-gamma-linolenoyl-sn-glycero-3-phosphocholine	Phosphatidylcholine(36:5)	Phosphatidylcholine(18:2w6/18:3w6)	GPCho(18:2n6/18:3n6)	1-Linoleoyl-2-g-linolenoyl-sn-glycero-3-phosphocholine	PC(18:2w6/18:3w6)	PC(36:5)	PC aa C36:5	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	780.067	GPCho(18:2/18:3)	PC(18:2/18:3)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08140;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H78NO8P
chebi:129859				(1S,5R)-6-(cyclohexylmethyl)-7-(4-pyridin-4-ylphenyl)-3,6-diazabicyclo[3.1.1]heptane		347.497	JAONVPPHLACSCW-AIZNXBIQSA-N	C23H29N3	C1CCC(CC1)CN2[C@@H]3CNC[C@H]2C3C4=CC=C(C=C4)C5=CC=NC=C5	InChI=1S/C23H29N3/c1-2-4-17(5-3-1)16-26-21-14-25-15-22(26)23(21)20-8-6-18(7-9-20)19-10-12-24-13-11-19/h6-13,17,21-23,25H,1-5,14-16H2/t21-,22+,23?				lincs	LSM-41410;	;formula	C23H29N3
chebi:7016				Mukaadial		InChI=1S/C15H22O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7-9,11-12,18-19H,4-6H2,1-3H3/t11-,12-,14-,15+/m0/s1	CC1(C)CCC[C@@]2(C)[C@H]1[C@@H](O)C=C(C=O)[C@]2(O)C=O	Mukaadial	AMHCJQBKGMEAAJ-NZBPQXDJSA-N	C15H22O4	266.333		chebi:26878		cas	87420-14-2;	;kegg	C09702;	;knapsack	C00003165;	;formula	C15H22O4
chebi:8983				SC-58125		JHBIMJKLBUMNAU-UHFFFAOYSA-N	384.34800	C17H12F4N2O2S	CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(F)cc1)C(F)(F)F	InChI=1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3	5-(4-fluorophenyl)-1-[4-(methylsulfonyl)phenyl]-3-(trifluoromethyl)-1H-pyrazole	1-((4-methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole				lincs	LSM-6646;	;kegg	C11705;	;formula	C17H12F4N2O2S;	;cas	162054-19-5;	;pmid	11218076	11687954	16116973;	;reaxys	7391749
chebi:67123				1-iodo-3-nitrobenzene		249.00590	3-I-nitrobenzene	m-Iodonitrobenzene	C6H4INO2	3-Iodonitrobenzene	iodo-3-nitrobenzene	CBYAZOKPJYBCHE-UHFFFAOYSA-N	meta-nitroiodobenzene	InChI=1S/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H	3-nitroiodobenzene	[O-][N+](=O)c1cccc(I)c1	meta-iodonitrobenzene	1-iodo-3-nitrobenzene				cas	645-00-1;	;pmid	1650428	12175237;	;formula	C6H4INO2;	;reaxys	1525167
chebi:88360				N-(1-naphthyl)carboxamide		N-(1-naphthyl)amide	170.188	alpha-amidonaphthalene	1-amidonaphthalene	N-alpha-naphthylamides	N-(alpha-naphthyl)amides	N-(alpha-naphthyl)amide	N-(1-naphthyl)carboxamides	1-amidonaphthalenes	C11H8NOR	N-alpha-naphthylamide	alpha-amidonaphthalenes	C=1(C=2C(C=CC1)=CC=CC2)NC(=O)*	N-(2-naphthyl)amide		chebi:88361		formula	C11H8NOR
chebi:31722				isepamicin sulfate		C22H43N5O12.(H2O4S)n	Isepamicin sulfate				cas	67814-76-0;	;kegg	D01826;	;formula	C22H43N5O12.(H2O4S)n
chebi:35333				4-(4-deoxy-D-gluc-4-enosyluronic acid)-D-galacturonic acid		C12H16O12	LLVVMXFNKAHVEZ-NYRKXTQQSA-N	OC1O[C@@H]([C@H](OC2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O	InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4+,5+,6+,7+,8-,11?,12?/m0/s1	352.24824	4-O-(4-deoxy-L-threo-hex-4-enopyranosyluronic acid)-D-galactopyranuronic acid		chebi:33808		formula	C12H16O12
chebi:86513				N-heptadecanoylsphingosine		ICWGMOFDULMCFL-QKSCFGQVSA-N	Cer(d18:1/17:0)	N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide	InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1	CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\\C=C\\CCCCCCCCCCCCC	551.92730	C35H69NO3	N-(heptadecanoyl)-sphing-4-enine		chebi:52639		pmid	24114462;	;formula	C35H69NO3;	;lipid_maps_instance	LMSP02010020
chebi:31508		chebi:547448		diphenylpyraline hydrochloride		C19H24ClNO	LPRLDRXGWKXRMQ-UHFFFAOYSA-N	1-methyl-4-piperidyl benzhydryl ether hydrochloride	1-methylpiperidyl-4-benzhydrylether hydrochloride	[Cl-].C[NH+]1CCC(CC1)OC(c1ccccc1)c1ccccc1	317.85300	4-(diphenylmethoxy)-1-methylpiperidine hydrochloride	diphenylpyraline HCl	4-(diphenylmethoxy)-1-methylpiperidinium chloride	InChI=1S/C19H23NO.ClH/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18-19H,12-15H2,1H3;1H				beilstein	3740556;	;kegg	D01172;	;formula	C19H24ClNO	317.85300;	;cas	132-18-3;	;drugbank	DB01146;	;pmid	17714832
chebi:109639				2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[3-(diethylsulfamoyl)phenyl]acetamide		CCN(CC)S(=O)(=O)C1=CC=CC(=C1)NC(=O)CSC2=NN=C(S2)N	C14H19N5O3S3	ANNXJQNNQXTYRF-UHFFFAOYSA-N	InChI=1S/C14H19N5O3S3/c1-3-19(4-2)25(21,22)11-7-5-6-10(8-11)16-12(20)9-23-14-18-17-13(15)24-14/h5-8H,3-4,9H2,1-2H3,(H2,15,17)(H,16,20)	401.531		chebi:35358		lincs	LSM-21067;	;formula	C14H19N5O3S3
chebi:128125				(6R,7R,8S)-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-7-(4-pyridin-4-ylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C21H23N3O4/c1-28-13-20(27)23-10-17-21(18(12-25)24(17)19(26)11-23)16-4-2-14(3-5-16)15-6-8-22-9-7-15/h2-9,17-18,21,25H,10-13H2,1H3/t17-,18+,21+/m0/s1	COCC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=NC=C4	C21H23N3O4	381.426	ZAUUIHFOYHZVES-WAOWUJCRSA-N				lincs	LSM-39680;	;formula	C21H23N3O4
chebi:105410				4-(dimethylamino)-N-[1-(3-methoxyphenyl)ethylideneamino]benzamide		CC(=NNC(=O)C1=CC=C(C=C1)N(C)C)C2=CC(=CC=C2)OC	InChI=1S/C18H21N3O2/c1-13(15-6-5-7-17(12-15)23-4)19-20-18(22)14-8-10-16(11-9-14)21(2)3/h5-12H,1-4H3,(H,20,22)	311.379	IXUKFOUQLSPSBE-UHFFFAOYSA-N	C18H21N3O2		chebi:22495		lincs	LSM-16773;	;formula	C18H21N3O2
chebi:67265				beta-diketone		1,3-diketones	1,3-diketone	beta-diketones		chebi:46640		
chebi:74365				phosphatidylinositol 28:1(1-)		O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O	C37H68O13P	751.9056	PI(28:1)	phosphatidylinositol(28:1)	PI 28:1		chebi:57880		formula	C37H68O13P
chebi:44836				2-(2-methoxyethoxy)ethanol		120.14700	InChI=1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3	COCCOCCO	2-(2-methoxyethoxy)ethanol	Methoxydiglycol	Diglycol monomethyl ether	methylcarbitol	SBASXUCJHJRPEV-UHFFFAOYSA-N	Diethylene glycol monomethyl ether	C5H12O3		chebi:46786	chebi:46792		wikipedia	2-(2-Methoxyethoxy)ethanol;	;pdbechem	PG0;	;formula	C5H12O3;	;cas	111-77-3;	;reaxys	1697812;	;pmid	3699329	3732673	12149723	2322686
chebi:16477		chebi:23576	chebi:4350	chebi:14107		decaprenol phosphate		(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl dihydrogen phosphate	779.16538	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COP(O)(O)=O	XBEJBEIXLWRYBT-CMVHWAPMSA-N	all-trans-decaprenol phosphate	mono-trans, poly-cis-Decaprenyl phosphate	Decaprenol phosphate	InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+	C50H83O4P		chebi:16460		kegg	C02970;	;formula	C50H83O4P
chebi:128982				(1S)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-[4-oxanyl(oxo)methyl]-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)NC5=CC(=CC=C5)F)C(=O)C6CCOCC6)CO	536.596	CXEJULGNLUYSDT-XMMPIXPASA-N	InChI=1S/C29H33FN4O5/c1-32-23-13-21(38-2)6-7-22(23)25-26(32)24(14-35)34(27(36)18-8-10-39-11-9-18)17-29(25)15-33(16-29)28(37)31-20-5-3-4-19(30)12-20/h3-7,12-13,18,24,35H,8-11,14-17H2,1-2H3,(H,31,37)/t24-/m1/s1	C29H33FN4O5				lincs	LSM-40534;	;formula	C29H33FN4O5
chebi:128763				N-ethyl-N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]methanesulfonamide		C17H26N2O5S	InChI=1S/C17H26N2O5S/c1-4-18(25(3,22)23)10-14-17(13-8-6-5-7-9-13)15(11-20)19(14)16(21)12-24-2/h5-9,14-15,17,20H,4,10-12H2,1-3H3/t14-,15+,17-/m1/s1	370.465	CCN(C[C@@H]1[C@H]([C@@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C	JMXAVHBHXJKRLD-HLLBOEOZSA-N				lincs	LSM-40316;	;formula	C17H26N2O5S
chebi:74277				(R)-3-hydroxytetradecanoyl-CoA(4-)		(R)-3-hydroxytetradecanoyl-coenzyme A(4-)	InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t23-,24-,28-,29-,30+,34-/m1/s1	OXBHKMHNDGRDCZ-FZFQHCCSSA-J	(R)-3-hydroxymyristoyl-coenzyme A(4-)	989.85700	C35H58N7O18P3S	CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxytetradecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	(R)-3-hydroxymyristoyl-CoA(4-)	(3R)-hydroxytetradecanoyl-CoA		chebi:84948	chebi:57319	chebi:65102		metacyc	CPD-14923;	;formula	C35H58N7O18P3S
chebi:124127				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		InChI=1S/C30H37N5O4/c1-21-17-35(22(2)20-36)29(37)16-24-15-26(33-30(38)32-25-7-5-4-6-8-25)9-10-27(24)39-28(21)19-34(3)18-23-11-13-31-14-12-23/h4-15,21-22,28,36H,16-20H2,1-3H3,(H2,32,33,38)/t21-,22+,28+/m1/s1	GKNVWIZUYOTGAW-WENCSYSZSA-N	531.647	C30H37N5O4	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO				lincs	LSM-35569;	;formula	C30H37N5O4
chebi:80149				Rhodovibrin		CGEVWQFVGBQXOA-WQMGISBJSA-N	COC(C)(C)C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCCC(C)(C)O	C41H60O2	InChI=1S/C41H60O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-17,19-29,31,42H,18,30,32-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+	584.91390				kegg	C15878;	;knapsack	C00022894;	;formula	C41H60O2
chebi:111414				2-[(3,4-dimethylphenyl)thio]-3-pyridinecarboxylic acid		CRLOVVXMPXCXPM-UHFFFAOYSA-N	CC1=C(C=C(C=C1)SC2=C(C=CC=N2)C(=O)O)C	259.325	InChI=1S/C14H13NO2S/c1-9-5-6-11(8-10(9)2)18-13-12(14(16)17)4-3-7-15-13/h3-8H,1-2H3,(H,16,17)	C14H13NO2S		chebi:35683		lincs	LSM-22870;	;formula	C14H13NO2S
chebi:32577				isolevoglucosenone		Isolevoglucosenone	InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1	1,6-anhydro-2,3-dideoxy-beta-D-glycero-hex-2-enopyranos-4-ulose	O=C1C=C[C@@H]2OC[C@H]1O2	LCOGJKFAVXDKBI-PHDIDXHHSA-N	126.11004	C6H6O3	(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one				beilstein	5329737;	;formula	C6H6O3
chebi:80672				(S)-Autumnaline		InChI=1S/C21H27NO5/c1-22-8-7-14-11-19(25-2)17(23)12-15(14)16(22)6-5-13-9-18(24)21(27-4)20(10-13)26-3/h9-12,16,23-24H,5-8H2,1-4H3/t16-/m0/s1	C21H27NO5	GZUNPCNPOLOTLX-INIZCTEOSA-N	Autumnaline	COc1cc2CCN(C)[C@@H](CCc3cc(O)c(OC)c(OC)c3)c2cc1O	373.44280				cas	23068-65-7;	;kegg	C16707;	;formula	C21H27NO5
chebi:120381				2-[(2R,3S,6S)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1S)-1-phenylethyl]acetamide		448.510	InChI=1S/C22H25FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-12,15,18,20-21,25-26H,13-14H2,1H3,(H,24,27)/t15-,18+,20-,21-/m0/s1	C22H25FN2O5S	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NS(=O)(=O)C3=CC=CC(=C3)F	KEJHSICNFQEVJK-MTOHEIAKSA-N		chebi:35358		lincs	LSM-31824;	;formula	C22H25FN2O5S
chebi:81349				Questinol		COc1cc(O)cc2C(=O)c3cc(CO)cc(O)c3C(=O)c12	1,6-Dihydroxy-3-(hydroxymethyl)-8-methoxy-9,10-anthracenedione	InChI=1S/C16H12O6/c1-22-12-5-8(18)4-10-14(12)16(21)13-9(15(10)20)2-7(6-17)3-11(13)19/h2-5,17-19H,6H2,1H3	SNBGJGNOQURXCI-UHFFFAOYSA-N	C16H12O6	300.26290		chebi:37484		cas	35688-09-6;	;kegg	C17811;	;formula	C16H12O6
chebi:65571				candelalide A		[H][C@@]12CC[C@]3(C)[C@H](Cc4c(OC)oc(C)c(C)c4=O)C(=C)CC[C@@]3([H])[C@]1(C)CC=CO2	(-)-candelalide A	C25H34O4	SCHPGLGCBCJZKD-YYHYCTJNSA-N	3-{[(4aR,6aR,7R,10aR,10bS)-6a,10b-dimethyl-8-methylidene-4a,5,6,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[f]chromen-7-yl]methyl}-2-methoxy-5,6-dimethyl-4H-pyran-4-one	398.53510	InChI=1S/C25H34O4/c1-15-8-9-20-24(4,12-10-21-25(20,5)11-7-13-28-21)19(15)14-18-22(26)16(2)17(3)29-23(18)27-6/h7,13,19-21H,1,8-12,14H2,2-6H3/t19-,20-,21-,24-,25+/m1/s1		chebi:37407	chebi:131906		pmid	16092865	19191240	11430046;	;formula	C25H34O4;	;reaxys	8731640
chebi:133370				prostaglandin A2(1-)		MYHXHCUNDDAEOZ-FOSBLDSVSA-M	PGA2	333.443	[C@H]1([C@H](C=CC1=O)/C=C/[C@H](CCCCC)O)C/C=C\\CCCC(=O)[O-]	(5E)-7-{2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-3-en-1-yl}hept-5-enoate	InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t16-,17-,18+/m0/s1	(5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,10,13-trien-1-oate	Prostaglandin 2	C20H29O4	prostaglandin A2		chebi:59326		formula	C20H29O4
chebi:77322				methyl hexanoate		Methyl caproate	Caproic acid, methyl ester	Hexanoic acid, methyl ester	Methyl n-hexanoate	C7H14O2	Methyl capronate	130.18490	NUKZAGXMHTUAFE-UHFFFAOYSA-N	methyl hexanoate	InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3	Methyl hexylate	Methyl hexoate	CCCCCC(=O)OC		chebi:4986	chebi:87656		cas	106-70-7;	;hmdb	HMDB35238;	;formula	C7H14O2;	;beilstein	1744683;	;pmid	12537447	23710076;	;reaxys	1744683
chebi:107389				N-(3-methoxyphenyl)-1,3-dioxo-2-(2-oxolanylmethyl)-5-isoindolecarboxamide		380.395	InChI=1S/C21H20N2O5/c1-27-15-5-2-4-14(11-15)22-19(24)13-7-8-17-18(10-13)21(26)23(20(17)25)12-16-6-3-9-28-16/h2,4-5,7-8,10-11,16H,3,6,9,12H2,1H3,(H,22,24)	COC1=CC=CC(=C1)NC(=O)C2=CC3=C(C=C2)C(=O)N(C3=O)CC4CCCO4	FPEKMONGJKUQQK-UHFFFAOYSA-N	C21H20N2O5				lincs	LSM-18743;	;formula	C21H20N2O5
chebi:113048				3-oxo-2-[(6-oxo-1-phenyl-3-pyridazinyl)oxy]butanoic acid ethyl ester		CCOC(=O)C(C(=O)C)OC1=NN(C(=O)C=C1)C2=CC=CC=C2	C16H16N2O5	GCXUTYCABPTIIE-UHFFFAOYSA-N	InChI=1S/C16H16N2O5/c1-3-22-16(21)15(11(2)19)23-13-9-10-14(20)18(17-13)12-7-5-4-6-8-12/h4-10,15H,3H2,1-2H3	316.309				lincs	LSM-24458;	;formula	C16H16N2O5
chebi:70542				wikstroelide E		[H][C@]12[C@@H](C)CCCCCCC[C@@]34O[C@@H]5[C@]6([H])[C@]7([H])O[C@]7(CO)[C@@H](O)[C@](O)(C(=O)[C@H]1C)[C@]2([H])[C@@]6(O3)[C@H](C)C[C@@]5(O4)C(C)=C	pimelea factor S7	InChI=1S/C30H44O8/c1-15(2)26-13-17(4)30-20-23(26)36-28(37-26,38-30)12-10-8-6-7-9-11-16(3)19-18(5)22(32)29(34,21(19)30)25(33)27(14-31)24(20)35-27/h16-21,23-25,31,33-34H,1,6-14H2,2-5H3/t16-,17+,18-,19-,20+,21+,23+,24-,25+,26+,27-,28?,29+,30+/m0/s1	YTMZOVBDBJZQRD-FHUSGCSVSA-N	532.66560	C30H44O8				pmid	21049973;	;formula	C30H44O8
chebi:50832				cadmium sulfide nanoparticle		CdS		chebi:50833		formula	CdS
chebi:82788				(R)-furalaxyl		301.33710	methyl N-(2,6-dimethylphenyl)-N-2-furoyl-D-alaninate	C17H19NO4	COC(=O)[C@@H](C)N(C(=O)c1ccco1)c1c(C)cccc1C	InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3/t13-/m1/s1	CIEXPHRYOLIQQD-CYBMUJFWSA-N		chebi:82787		reaxys	23956439;	;formula	C17H19NO4
chebi:127466				1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5CC5	624.769	C34H48N4O7	HYEFXMLKRFQNEN-DWLUSBQNSA-N	InChI=1S/C34H48N4O7/c1-22-17-38(23(2)20-39)33(40)28-15-26(35-34(41)36-27-11-13-30-31(16-27)44-21-43-30)10-12-29(28)45-24(3)7-5-6-14-42-32(22)19-37(4)18-25-8-9-25/h10-13,15-16,22-25,32,39H,5-9,14,17-21H2,1-4H3,(H2,35,36,41)/t22-,23+,24-,32-/m0/s1		chebi:24995		lincs	LSM-39024;	;formula	C34H48N4O7
chebi:37047		chebi:18444	chebi:29455		(+)-cis-isopulegone		(2R,5R)-5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-one	InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1	152.23344	RMIANEGNSBUGDJ-RKDXNWHRSA-N	(2R,5R)-isopulegone	C10H16O	C[C@@H]1CC[C@H](C(C)=C)C(=O)C1	(+)-cis-Isopulegone		chebi:37046		beilstein	2500102;	;kegg	C11951;	;knapsack	C00000820;	;formula	C10H16O;	;lipid_maps_instance	LMPR0102090043
chebi:110975				N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)C	C30H45N3O6S	InChI=1S/C30H45N3O6S/c1-21-10-13-26(14-11-21)40(36,37)31-25-12-15-28-27(17-25)30(35)33(23(3)20-34)18-22(2)29(19-32(5)6)38-16-8-7-9-24(4)39-28/h10-15,17,22-24,29,31,34H,7-9,16,18-20H2,1-6H3/t22-,23-,24+,29-/m0/s1	575.762	PRCUBQSECBZBSK-OODISRMCSA-N		chebi:24995		lincs	LSM-22419;	;formula	C30H45N3O6S
chebi:92798				(5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol		InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1	CN1CCC2=CC(=C(C=C2[C@H](C1)C3=CC=CC=C3)O)Cl	C17H18ClNO	287.784	GOTMKOSCLKVOGG-OAHLLOKOSA-N				lincs	LSM-3005;	;formula	C17H18ClNO
chebi:103127				N-[(1R,3S,4aS,9aR)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C28H32N2O8	524.563	MOISLORHFJLABX-ZTUCRWOVSA-N	InChI=1S/C28H32N2O8/c31-14-25-27-21(20-10-18(2-4-22(20)38-27)30-28(33)17-5-7-34-8-6-17)11-19(37-25)12-26(32)29-13-16-1-3-23-24(9-16)36-15-35-23/h1-4,9-10,17,19,21,25,27,31H,5-8,11-15H2,(H,29,32)(H,30,33)/t19-,21-,25+,27+/m0/s1	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC6=C(C=C5)OCO6				lincs	LSM-14472;	;formula	C28H32N2O8
chebi:96095				N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[2-(3-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CN=CC=C3)O[C@H]1CN(C)C(=O)COC)[C@H](C)CO	501.597	UDDMVFRUSJXUEW-PWHSHALESA-N	C25H31N3O6S	InChI=1S/C25H31N3O6S/c1-18-14-28(19(2)16-29)35(31,32)24-10-9-20(7-8-21-6-5-11-26-13-21)12-22(24)34-23(18)15-27(3)25(30)17-33-4/h5-6,9-13,18-19,23,29H,14-17H2,1-4H3/t18-,19-,23+/m1/s1		chebi:35618		lincs	LSM-7474;	;formula	C25H31N3O6S
chebi:70349				Bussealin B		C18H22O6	334.36370	5',2'',3''-Trihydroxy-2',4',4''-trimethoxy-1,3-diphenylpropane	MFDOSUHLWKCGJQ-UHFFFAOYSA-N	COc1cc(OC)c(CCCc2ccc(OC)c(O)c2O)cc1O	InChI=1S/C18H22O6/c1-22-14-8-7-11(17(20)18(14)21)5-4-6-12-9-13(19)16(24-3)10-15(12)23-2/h7-10,19-21H,4-6H2,1-3H3				pmid	20942441;	;formula	C18H22O6
chebi:101406				N-[(2R,3S)-4-[(4-fluorophenyl)sulfonyl-[(2S)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide		DJBLUNZOFTWTAE-FTRWYGJKSA-N	468.544	C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC=C(C=C1)F)[C@H](CN(C)C(=O)C2=NC=CN=C2)OC	InChI=1S/C21H29FN4O5S/c1-15(20(31-4)13-25(3)21(28)19-11-23-9-10-24-19)12-26(16(2)14-27)32(29,30)18-7-5-17(22)6-8-18/h5-11,15-16,20,27H,12-14H2,1-4H3/t15-,16-,20-/m0/s1	C21H29FN4O5S		chebi:35358		lincs	LSM-12769;	;formula	C21H29FN4O5S
chebi:112419				N-(2-furanylmethylideneamino)-8-methoxy-2-methyl-4-quinolinamine		281.310	C16H15N3O2	CC1=NC2=C(C=CC=C2OC)C(=C1)NN=CC3=CC=CO3	InChI=1S/C16H15N3O2/c1-11-9-14(19-17-10-12-5-4-8-21-12)13-6-3-7-15(20-2)16(13)18-11/h3-10H,1-2H3,(H,18,19)	UIDRWIIEELIULI-UHFFFAOYSA-N				lincs	LSM-23831;	;formula	C16H15N3O2
chebi:68738				chaetoglobosin T		KJNZESBAHPOZTI-DYGSJVQXSA-N	498.65570	C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1C)\\C=C\\C[C@H](C)\\C=C(C)\\[C@@H](O)C\\C=C\\C2=O	InChI=1S/C32H38N2O3/c1-19-9-7-10-24-16-20(2)22(4)30-27(17-23-18-33-26-12-6-5-11-25(23)26)34-31(37)32(24,30)29(36)14-8-13-28(35)21(3)15-19/h5-8,10-12,14-16,18-19,22,24,27-28,30,33,35H,9,13,17H2,1-4H3,(H,34,37)/b10-7+,14-8+,21-15+/t19-,22+,24-,27-,28-,30-,32+/m0/s1	C32H38N2O3	(3S,3aR,4S,6aS,7E,10S,11E,13S,15E,17aS)-13-hydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3,3a,4,6a,9,10,13,14-octahydro-1H-cyclotrideca[d]isoindole-1,17(2H)-dione				chemspider	9640983;	;pmid	15497948;	;formula	C32H38N2O3;	;reaxys	10504327
chebi:89948				TG(18:0/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3]		TG(54:4)	TG(18:0/18:2n6/18:2n6)	Tracylglycerol(18:0/18:2w6/18:2w6)	TAG(18:0/18:2/18:2)	Triacylglycerol	TAG(18:0/18:2w6/18:2w6)	Tracylglycerol(18:0/18:2n6/18:2n6)	(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate	Tracylglycerol(54:4)	Tracylglycerol(18:0/18:2/18:2)	C57H102O6	O(C(=O)CCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC	InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25,27-28,30,54H,4-15,17,20,22-24,26,29,31-53H2,1-3H3/b19-16-,21-18-,28-25-,30-27-/t54-/m0/s1	TG(18:0/18:2w6/18:2w6)	883.418	PJHDLKOEJMDTBE-XSHDOBLLSA-N	TAG(18:0/18:2n6/18:2n6)	1-Stearoyl-2-linoleoyl-3-linoleoyl-glycerol	Triglyceride	TAG(54:4)	TG(18:0/18:2/18:2)		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05411;	;metacyc	Triacylglycerols;	;formula	C57H102O6;	;pmid	20671299
chebi:81658				2-Methyl-3-oxoadipate		InChI=1S/C7H10O5/c1-4(7(11)12)5(8)2-3-6(9)10/h4H,2-3H2,1H3,(H,9,10)(H,11,12)	C7H10O5	174.15130	DBHGTJWNUJZZOA-UHFFFAOYSA-N	CC(C(O)=O)C(=O)CCC(O)=O		chebi:25754		kegg	C18307;	;formula	C7H10O5
chebi:93145				1-(2,4-dichlorophenyl)-6-methyl-N-(1-piperidinyl)-4H-indeno[1,2-c]pyrazole-3-carboxamide		FNOMTMVRTBHRET-UHFFFAOYSA-N	C23H22Cl2N4O	CC1=CC2=C(C=C1)C3=C(C2)C(=NN3C4=C(C=C(C=C4)Cl)Cl)C(=O)NN5CCCCC5	InChI=1S/C23H22Cl2N4O/c1-14-5-7-17-15(11-14)12-18-21(23(30)27-28-9-3-2-4-10-28)26-29(22(17)18)20-8-6-16(24)13-19(20)25/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,27,30)	441.354				lincs	LSM-3458;	;formula	C23H22Cl2N4O
chebi:118862				N-[2-[(2S,5S,6S)-5-[[(2-fluorophenyl)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-1,3-benzodioxole-5-carboxamide		DNUVWNCDCIVCLB-UQASEVPWSA-N	InChI=1S/C23H25FN2O6/c24-17-4-2-1-3-16(17)23(29)26-18-7-6-15(32-21(18)12-27)9-10-25-22(28)14-5-8-19-20(11-14)31-13-30-19/h1-5,8,11,15,18,21,27H,6-7,9-10,12-13H2,(H,25,28)(H,26,29)/t15-,18-,21+/m0/s1	444.454	C1C[C@@H]([C@H](O[C@@H]1CCNC(=O)C2=CC3=C(C=C2)OCO3)CO)NC(=O)C4=CC=CC=C4F	C23H25FN2O6				lincs	LSM-30311;	;formula	C23H25FN2O6
chebi:105443				2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid (7-methoxy-2-oxo-1-benzopyran-4-yl)methyl ester		InChI=1S/C21H17NO6S/c1-26-13-6-7-14-12(8-20(24)28-16(14)9-13)11-27-19(23)10-18-21(25)22-15-4-2-3-5-17(15)29-18/h2-9,18H,10-11H2,1H3,(H,22,25)	ANIJAGIIVRSADG-UHFFFAOYSA-N	COC1=CC2=C(C=C1)C(=CC(=O)O2)COC(=O)CC3C(=O)NC4=CC=CC=C4S3	C21H17NO6S	411.430				lincs	LSM-16806;	;formula	C21H17NO6S
chebi:103800				2-[(1R,3S,4aR,9aS)-6-[[2-(dimethylamino)-1-oxoethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		C26H31N3O7	WTUFVLVPXRCGPW-NNUFSEJXSA-N	CN(C)CC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@H](O[C@@H]3CO)CC(=O)NCC4=CC5=C(C=C4)OCO5	497.541	InChI=1S/C26H31N3O7/c1-29(2)12-25(32)28-16-4-6-20-18(8-16)19-9-17(35-23(13-30)26(19)36-20)10-24(31)27-11-15-3-5-21-22(7-15)34-14-33-21/h3-8,17,19,23,26,30H,9-14H2,1-2H3,(H,27,31)(H,28,32)/t17-,19+,23+,26-/m0/s1		chebi:22475		lincs	LSM-15144;	;formula	C26H31N3O7
chebi:94962				1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-pyrimidinone		228.202	C1=CN(C(=O)N=C1)[C@H]2C([C@H]([C@H](O2)CO)O)O	RPQZTTQVRYEKCR-JJFBUQMESA-N	C9H12N2O5	InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6+,7?,8-/m1/s1		chebi:26440		lincs	LSM-6181;	;formula	C9H12N2O5
chebi:66291				(3Z)-ravenic acid		ravenic acid	JJFGJQNWIJPCAN-AJOOJNDDSA-N	(3Z)-3-[(2E,4E,6E,8E)-1-hydroxy-4-methyldeca-2,4,6,8-tetraen-1-ylidene]pyrrolidine-2,4-dione	InChI=1S/C15H17NO3/c1-3-4-5-6-7-11(2)8-9-12(17)14-13(18)10-16-15(14)19/h3-9,17H,10H2,1-2H3,(H,16,19)/b4-3+,6-5+,9-8+,11-7+,14-12-	259.30040	C\\C=C\\C=C\\C=C(C)\\C=C\\C(O)=C1/C(=O)CNC1=O	C15H17NO3		chebi:33823	chebi:74223		pmid	12350167	20066698;	;formula	C15H17NO3;	;reaxys	9275104
chebi:80078				Aeruginopeptin 917S-C		C51H74N8O14	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O	1023.17850	InChI=1S/C51H74N8O14/c1-9-28(6)42-51(72)73-29(7)43(57-44(65)34(18-20-40(52)63)53-47(68)39(62)25-31-12-16-33(61)17-13-31)48(69)55-36(22-26(2)3)45(66)54-35-19-21-41(64)59(49(35)70)38(23-27(4)5)50(71)58(8)37(46(67)56-42)24-30-10-14-32(60)15-11-30/h10-17,26-29,34-39,41-43,60-62,64H,9,18-25H2,1-8H3,(H2,52,63)(H,53,68)(H,54,66)(H,55,69)(H,56,67)(H,57,65)/t28-,29+,34-,35-,36-,37-,38-,39+,41+,42-,43-/m0/s1	ZRKGXBXTXWRIOY-UZWCTBGLSA-N		chebi:35213		kegg	C15750;	;formula	C51H74N8O14
chebi:89386				PG(18:1(11Z)/18:2(9Z,12Z))		773.030	Phosphatidylglycerol(36:3)	PG(18:1n7/18:2n6)	PG(18:1w7/18:2w6)	PG(18:1/18:2)	MFMFDUSGTGUBKM-YRUDZPEDSA-N	1-(11Z-Octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-glycerol)	GPG(36:3)	Phosphatidylglycerol(18:1n7/18:2n6)	[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid	PG(36:3)	GPG(18:1n7/18:2n6)	C42H77O10P	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	Phosphatidylglycerol(18:1/18:2)	InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,39-40,43-44H,3-11,16-17,19,21-38H2,1-2H3,(H,47,48)/b14-12-,15-13-,20-18-/t39-,40+/m0/s1	1-Vaccenoyl-2-linoleoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(18:1w7/18:2w6)	GPG(18:1w7/18:2w6)	GPG(18:1/18:2)		chebi:17517		hmdb	HMDB10620;	;pmid	20671299;	;formula	C42H77O10P
chebi:300				(R)-(+)-alpha-terpineol		(1R)-alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol	InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1	(+)-p-menth-1-en-8-ol	(R)-alpha-terpineol	154.24932	(4R)-p-menth-1-en-8-ol	C10H18O	(R)-alpha,alpha,4-trimethylcyclohex-3-ene-1-methanol	WUOACPNHFRMFPN-VIFPVBQESA-N	2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-ol	(R)-(+)-alpha-Terpineol	[H][C@]1(CCC(C)=CC1)C(C)(C)O		chebi:22469		cas	7785-53-7;	;kegg	C09902;	;formula	C10H18O;	;lipid_maps_instance	LMPR0102090028;	;beilstein	5729447	2041428;	;reaxys	2041428;	;knapsack	C00029674	C00010931
chebi:91982				2-acetamido-3-(1H-indol-3-yl)propanoic acid [3,5-bis(trifluoromethyl)phenyl]methyl ester		472.381	BYYQYXVAWXAYQC-UHFFFAOYSA-N	C22H18F6N2O3	InChI=1S/C22H18F6N2O3/c1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)	CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)OCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F		chebi:51569		lincs	LSM-1945;	;formula	C22H18F6N2O3
chebi:94306				N-[4-[3-[[[7-(hydroxyamino)-7-oxoheptyl]amino]-oxomethyl]-5-isoxazolyl]phenyl]carbamic acid tert-butyl ester		WWGBHDIHIVGYLZ-UHFFFAOYSA-N	C22H30N4O6	CC(C)(C)OC(=O)NC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCCCCCCC(=O)NO	446.498	InChI=1S/C22H30N4O6/c1-22(2,3)31-21(29)24-16-11-9-15(10-12-16)18-14-17(26-32-18)20(28)23-13-7-5-4-6-8-19(27)25-30/h9-12,14,30H,4-8,13H2,1-3H3,(H,23,28)(H,24,29)(H,25,27)		chebi:23003		lincs	LSM-4941;	;formula	C22H30N4O6
chebi:8410				primetin		5,8-dihydroxy-2-phenyl-4H-1-benzopyran-4-one	Oc1ccc(O)c2c1oc(cc2=O)-c1ccccc1	254.23750	5,8-Dihydroxyflavone	KYLWJAUHHPTDDH-UHFFFAOYSA-N	InChI=1S/C15H10O4/c16-10-6-7-11(17)15-14(10)12(18)8-13(19-15)9-4-2-1-3-5-9/h1-8,16-17H	C15H10O4				kegg	C10121;	;formula	C15H10O4;	;cas	548-58-3;	;reaxys	232664;	;knapsack	C00001085;	;pmid	6660907
chebi:9697				Tricrozarin A		COC1=C(OC)C(=O)c2c(O)c3OCOc3c(O)c2C1=O	RKJCLPSFLUKWQY-UHFFFAOYSA-N	294.214	InChI=1S/C13H10O8/c1-18-10-6(14)4-5(7(15)11(10)19-2)9(17)13-12(8(4)16)20-3-21-13/h16-17H,3H2,1-2H3	C13H10O8	Tricrozarin A		chebi:132157		cas	107817-60-7;	;kegg	C10406;	;knapsack	C00002865;	;formula	C13H10O8
chebi:75813				myricetin 3-O-beta-D-glucopyranoside		FOHXFLPXBUAOJM-LIBJPBHASA-N	OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl beta-D-glucopyranoside	C21H20O13	InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21+/m1/s1	480.37570		chebi:22798		reaxys	70897;	;formula	C21H20O13
chebi:63131				EDTA(3-)		289.21880	OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O	C10H13N2O8	2,2'-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}imino)diacetate	InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3	KCXVZYZYPLLWCC-UHFFFAOYSA-K		chebi:35754		formula	C10H13N2O8
chebi:92972				N-(2-methoxyphenyl)-4,6-bis(4-morpholinyl)-1,3,5-triazin-2-amine		PYEYOUDHDVXHAG-UHFFFAOYSA-N	372.422	InChI=1S/C18H24N6O3/c1-25-15-5-3-2-4-14(15)19-16-20-17(23-6-10-26-11-7-23)22-18(21-16)24-8-12-27-13-9-24/h2-5H,6-13H2,1H3,(H,19,20,21,22)	COC1=CC=CC=C1NC2=NC(=NC(=N2)N3CCOCC3)N4CCOCC4	C18H24N6O3		chebi:51683		lincs	LSM-3237;	;formula	C18H24N6O3
chebi:37329				phosphatidylinositol 5-phosphate		PtdIns5P	PI(5)P		chebi:26036		pmid	17469822;	;formula	
chebi:28421		chebi:3876	chebi:23383		coproporphyrin I		C36H38N4O8	Coproporphyrin I	Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(CCC(O)=O)c4C)c(CCC(O)=O)c3C	654.70908	VORBHEGMEBOMMB-JRHDEHKPSA-N	InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-	3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrapropanoic acid				drugbank	DB03727;	;kegg	C05769;	;formula	C36H38N4O8
chebi:102479				N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide		QXYUWGLBJNPRKS-YZVOILCLSA-N	C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C	InChI=1S/C21H31N5O5S/c1-14-9-22-15(2)12-31-18-8-16(24-32(28,29)20-11-25(3)13-23-20)6-7-17(18)21(27)26(4)10-19(14)30-5/h6-8,11,13-15,19,22,24H,9-10,12H2,1-5H3/t14-,15-,19+/m0/s1	C21H31N5O5S	465.568		chebi:24995		lincs	LSM-13829;	;formula	C21H31N5O5S
chebi:69421				5,5'-(ethane-1,2-diyl)bis(3-bromobenzene-1,2-diol)		C14H12Br2O4	Oc1cc(CCc2cc(O)c(O)c(Br)c2)cc(Br)c1O	InChI=1S/C14H12Br2O4/c15-9-3-7(5-11(17)13(9)19)1-2-8-4-10(16)14(20)12(18)6-8/h3-6,17-20H,1-2H2	4,4'-(1,2-Ethanediyl)bis(6-bromo-1,2-benzenediol)	404.05100	IFYFPCNWTZBOEQ-UHFFFAOYSA-N				pmid	21875052;	;formula	C14H12Br2O4
chebi:74217				N-hexadecanoyl-15-methylhexadecaphytosphingosine		QDHQMSAYTVVTPO-PZWMIYICSA-N	541.88940	C33H67NO4	N-hexadecanoyl-4-hydroxy-15-methylhexadecadihydrosphingosine	N-palmitoyl-15-methylhexadecaphytosphingosine	N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]hexadecanamide	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	InChI=1S/C33H67NO4/c1-4-5-6-7-8-9-10-11-12-13-18-21-24-27-32(37)34-30(28-35)33(38)31(36)26-23-20-17-15-14-16-19-22-25-29(2)3/h29-31,33,35-36,38H,4-28H2,1-3H3,(H,34,37)/t30-,31+,33-/m0/s1	N-hexadecanoyl-4-hydroxy-15-methylhexadecasphinganine		chebi:71234		formula	C33H67NO4
chebi:105875				4-[4-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]morpholine		397.425	COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)C3=CC=C(C=C3)N4CCOCC4	C21H23N3O5	ZQQBASAIFGTMSU-UHFFFAOYSA-N	InChI=1S/C21H23N3O5/c1-25-17-12-15(13-18(26-2)19(17)27-3)21-23-22-20(29-21)14-4-6-16(7-5-14)24-8-10-28-11-9-24/h4-7,12-13H,8-11H2,1-3H3				lincs	LSM-17236;	;formula	C21H23N3O5
chebi:37461				9-phenanthryl hydrogen sulfate		YOZPSKKPTONSSV-UHFFFAOYSA-N	9-phenanthryl hydrogen sulfate	274.29280	OS(=O)(=O)Oc1cc2ccccc2c2ccccc12	C14H10O4S	InChI=1S/C14H10O4S/c15-19(16,17)18-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,(H,15,16,17)	phenanthren-9-yl hydrogen sulfate		chebi:37457		beilstein	2288929;	;formula	C14H10O4S
chebi:112444				1-[[3-(3,4-dimethoxyphenyl)-1-phenyl-4-pyrazolyl]methylideneamino]-3-propan-2-ylthiourea		InChI=1S/C22H25N5O2S/c1-15(2)24-22(30)25-23-13-17-14-27(18-8-6-5-7-9-18)26-21(17)16-10-11-19(28-3)20(12-16)29-4/h5-15H,1-4H3,(H2,24,25,30)	C22H25N5O2S	ZVFFIDHMEKYLRE-UHFFFAOYSA-N	CC(C)NC(=S)NN=CC1=CN(N=C1C2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3	423.533				lincs	LSM-23856;	;formula	C22H25N5O2S
chebi:68755				prochaetoglobosin III		[H]C1C([H])C([H])C2C(C1[H])N([H])C([H])C2C([H])([H])[C@]1([H])N([H])C(=O)[C@@]23C(=O)\\C([H])=C([H])\\C(=O)C([H])([H])\\C(=C([H])/[C@@]([H])(C([H])([H])[H])C([H])([H])\\C([H])=C([H])\\[C@@]2([H])[C@]2([H])O[C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]13[H])C([H])([H])[H]	VKMIMSKGMGWVOC-TWMCDJPRSA-N	520.70280	C32H44N2O4	InChI=1S/C32H44N2O4/c1-18-8-7-10-24-29-31(4,38-29)20(3)28-26(16-21-17-33-25-11-6-5-9-23(21)25)34-30(37)32(24,28)27(36)13-12-22(35)15-19(2)14-18/h7,10,12-14,18,20-21,23-26,28-29,33H,5-6,8-9,11,15-17H2,1-4H3,(H,34,37)/b10-7+,13-12+,19-14-/t18-,20-,21?,23?,24-,25?,26-,28-,29-,31+,32+/m0/s1				chemspider	4946448;	;ctx	c6151;	;formula	C32H44N2O4
chebi:4927				Eupaformosanin		C22H28O8	XYPJAWWDSQFSQA-OZZXCXKDSA-N	InChI=1S/C22H28O8/c1-12-5-6-17(28-15(4)25)13(2)10-19-20(14(3)21(26)29-19)18(9-12)30-22(27)16(11-24)7-8-23/h5,7,10,17-20,23-24H,3,6,8-9,11H2,1-2,4H3/b12-5+,13-10-,16-7+/t17-,18-,19-,20-/m1/s1	Eupaformosanin	CC(=O)O[C@@H]1C\\C=C(C)\\C[C@@H](OC(=O)C(\\CO)=C\\CO)[C@@H]2[C@H](OC(=O)C2=C)\\C=C1\\C	420.454		chebi:73011		cas	64439-43-6;	;kegg	C09432;	;knapsack	C00003270;	;formula	C22H28O8
chebi:132463				2-methyltetrahymanol		C31H54O	InChI=1S/C31H54O/c1-20-18-26(2,3)21-12-16-31(9)24(29(21,7)19-20)11-10-23-28(6)15-14-25(32)27(4,5)22(28)13-17-30(23,31)8/h20-25,32H,10-19H2,1-9H3/t20-,21+,22+,23-,24-,25+,28+,29+,30-,31-/m1/s1	442.417	C1[C@@H](CC([C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@](CC3)([C@@]5([C@@](CC4)(C([C@H](CC5)O)(C)C)[H])C)[H])C)C)[H])C)[H])(C)C)C	IRUAZLSVSAWHSS-GDKFKXPASA-N				pmid	24888970;	;formula	C31H54O
chebi:100705				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		RYACMGXBLHGDBX-KUPGCWECSA-N	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC(=CC=C4)F)C(=O)NCCOC	C29H34FN3O4S	InChI=1S/C29H34FN3O4S/c1-29(2,3)38(36)33-18-22-17-24(28(35)31-12-14-37-4)32-27(26(22)25(33)11-13-34)21-9-5-7-19(15-21)20-8-6-10-23(30)16-20/h5-10,15-17,25,34H,11-14,18H2,1-4H3,(H,31,35)/t25-,38-/m0/s1	539.664				lincs	LSM-12079;	;formula	C29H34FN3O4S
chebi:23268		chebi:35075		cis-1,2-dihydroxy-1,2-dihydro-8-carboxynaphthalene		O[C@H]1C=Cc2cccc(C(O)=O)c2[C@H]1O	cis-1,2-dihydroxy-1,2-dihydro-8-carboxynaphthalene	206.195	cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene	InChI=1S/C11H10O4/c12-8-5-4-6-2-1-3-7(11(14)15)9(6)10(8)13/h1-5,8,10,12-13H,(H,14,15)/t8-,10-/m0/s1	ZSELXDLKMICUKK-WPRPVWTQSA-N	C11H10O4				cas	162794-84-5;	;um-bbd_compid	c0724;	;kegg	C14092;	;formula	C11H10O4
chebi:125266				4-[[[(2S,3R,5aS,10aS)-3-(4-hydroxyphenyl)-5,10-dioxo-1,2,3,5a,6,7,8,10a-octahydrodipyrrolo[1,2-c:1',3'-f]pyrazin-2-yl]-oxomethyl]amino]butyl-trimethylammonium		C24H35N4O4	C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2[C@H]1C4=CC=C(C=C4)O	InChI=1S/C24H34N4O4/c1-28(2,3)14-5-4-12-25-22(30)18-15-20-23(31)26-13-6-7-19(26)24(32)27(20)21(18)16-8-10-17(29)11-9-16/h8-11,18-21H,4-7,12-15H2,1-3H3,(H-,25,29,30)/p+1/t18-,19-,20-,21-/m0/s1	443.560	LOBOCHFWHSQCFQ-TUFLPTIASA-O				lincs	LSM-36736;	;formula	C24H35N4O4
chebi:80674				O-Methylandrocymbine		AYPIIWGCGUQVNZ-OYHNWAKOSA-N	385.45350	C22H27NO5	InChI=1S/C22H27NO5/c1-23-9-8-22-12-18(26-3)16(24)11-14(22)15(23)7-6-13-10-17(25-2)20(27-4)21(28-5)19(13)22/h10-12,15H,6-9H2,1-5H3/t15-,22+/m0/s1	COC1=C[C@@]23CCN(C)[C@@H](CCc4cc(OC)c(OC)c(OC)c24)C3=CC1=O				kegg	C16709;	;formula	C22H27NO5
chebi:98038				N-[(2R,3R)-4-[benzenesulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyloxane-4-carboxamide		InChI=1S/C22H36N2O6S/c1-17(21(29-4)15-23(3)22(26)19-10-12-30-13-11-19)14-24(18(2)16-25)31(27,28)20-8-6-5-7-9-20/h5-9,17-19,21,25H,10-16H2,1-4H3/t17-,18-,21+/m1/s1	456.598	C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@H](CN(C)C(=O)C2CCOCC2)OC	SLHJHGLJXJFOQY-OPYAIIAOSA-N	C22H36N2O6S		chebi:35358		lincs	LSM-9417;	;formula	C22H36N2O6S
chebi:115975				1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN[C@H](CO2)C)C)OC)C	InChI=1S/C21H34N4O4/c1-6-9-22-21(27)24-16-7-8-17-18(10-16)29-13-15(3)23-11-14(2)19(28-5)12-25(4)20(17)26/h7-8,10,14-15,19,23H,6,9,11-13H2,1-5H3,(H2,22,24,27)/t14-,15+,19-/m1/s1	AQVJCVRFMZPTMV-ZRGWGRIASA-N	C21H34N4O4	406.520		chebi:24995		lincs	LSM-27431;	;formula	C21H34N4O4
chebi:114551				LSM-26012		ISDNZHWIUCSBKJ-UHFFFAOYSA-N	447.508	C1CC(=NNC(=O)C2=CC=C(C=C2)CN3C4=CC=CC5=C4C(=CC=C5)S3(=O)=O)CC(=O)C1	InChI=1S/C24H21N3O4S/c28-20-7-3-6-19(14-20)25-26-24(29)18-12-10-16(11-13-18)15-27-21-8-1-4-17-5-2-9-22(23(17)21)32(27,30)31/h1-2,4-5,8-13H,3,6-7,14-15H2,(H,26,29)	C24H21N3O4S				lincs	LSM-26012;	;formula	C24H21N3O4S
chebi:110150				1-[[(2S,3S)-8-(3-cyanophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		C26H33N5O4	479.572	InChI=1S/C26H33N5O4/c1-5-9-28-26(34)30(4)15-23-17(2)14-31(18(3)16-32)25(33)22-11-21(13-29-24(22)35-23)20-8-6-7-19(10-20)12-27/h6-8,10-11,13,17-18,23,32H,5,9,14-16H2,1-4H3,(H,28,34)/t17-,18-,23+/m0/s1	YVWHEBSLRQSAGP-IUKKYPGJSA-N	CCCNC(=O)N(C)C[C@@H]1[C@H](CN(C(=O)C2=C(O1)N=CC(=C2)C3=CC=CC(=C3)C#N)[C@@H](C)CO)C				lincs	LSM-21577;	;formula	C26H33N5O4
chebi:34292		chebi:282886		1,3-benzothiazole-2-thiol		167.25100	Sc1nc2ccccc2s1	1,3-Benzothiazol-2-yl hydrosulfide	1,3-benzothiazole-2-thiol	2-Mercaptobenzothiazole	Benzothiazole-2-thiol	Mercaptobenzothiazole	benzothiazolyl mercaptan	InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)	YXIWHUQXZSMYRE-UHFFFAOYSA-N	MBT	2-Benzothiazolethiol	C7H5NS2	Benzothiazolethiol	Captax	2-sulfanyl-1,3-benzothiazole	2-MBT		chebi:82711		cas	149-30-4;	;lincs	LSM-18993;	;kegg	C14437;	;formula	C7H5NS2;	;um-bbd_compid	c1019;	;beilstein	508810;	;pmid	23063874	18568896	19158128	23340394	18844695	21616561	23178179
chebi:102849				1-[(4R,7S,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea		InChI=1S/C29H38N4O5/c1-19-16-33(27(34)14-21-10-11-21)20(2)18-38-25-13-12-23(31-29(36)30-22-8-6-5-7-9-22)15-24(25)28(35)32(3)17-26(19)37-4/h5-9,12-13,15,19-21,26H,10-11,14,16-18H2,1-4H3,(H2,30,31,36)/t19-,20+,26+/m0/s1	C29H38N4O5	522.637	ZWMNFEZEGHFZOH-OUDXUNEISA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4		chebi:24995		lincs	LSM-14195;	;formula	C29H38N4O5
chebi:17699		chebi:767	chebi:11330		16-hydroxytabersonine		methyl 16-hydroxy-2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidine-3-carboxylate	C21H24N2O3	FXUFRJQCBVSCRZ-ACRUOGEOSA-N	InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1	[H][C@@]12N3CC[C@]11C(Nc4cc(O)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC	16-Hydroxytabersonine	352.42694		chebi:25248		kegg	C11643;	;knapsack	C00024480;	;formula	C21H24N2O3
chebi:130601				N-(2-aminophenyl)-N'-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide		InChI=1S/C35H44ClN5O7S/c1-23-20-41(24(2)22-42)35(45)27-10-9-13-30(34(27)48-31(23)21-40(3)49(46,47)26-18-16-25(36)17-19-26)39-33(44)15-6-4-5-14-32(43)38-29-12-8-7-11-28(29)37/h7-13,16-19,23-24,31,42H,4-6,14-15,20-22,37H2,1-3H3,(H,38,43)(H,39,44)/t23-,24-,31-/m0/s1	714.274	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO	C35H44ClN5O7S	FLULYEBPWOEKQH-MKGJDZFWSA-N		chebi:35358		lincs	LSM-42150;	;formula	C35H44ClN5O7S
chebi:85055				beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-Glcp		C18H32O18S	beta-D-Gal3S-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-Glc	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[3-O-sulfo-beta-D-galactopyranosyl-(1->4)]-beta-D-glucopyranose	568.50100	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C18H32O18S/c1-4-7(21)9(23)10(24)17(31-4)35-15-11(25)16(27)32-6(3-20)13(15)34-18-12(26)14(36-37(28,29)30)8(22)5(2-19)33-18/h4-27H,2-3H2,1H3,(H,28,29,30)/t4-,5+,6+,7+,8-,9+,10-,11+,12+,13+,14-,15+,16+,17-,18-/m0/s1	HAVJAEDZKCIKEB-NXSOBZHJSA-N	alpha-L-fucosyl-(1->3)-[3-O-sulfo-beta-D-galactosyl-(1->4)]-beta-D-D-glucose	(3S)Galb1-4(Fuca1-3)Glcb	alpha-L-fucopyranosyl-(1->3)-[3-O-sulfo-beta-D-galactopyranosyl-(1->4)]-beta-D-glucopyranose	[3OSO3]Galbeta1-4(Fucalpha1-3)Glcbeta		chebi:65170		pmid	25568069;	;formula	C18H32O18S
chebi:17989		chebi:4322	chebi:23561	chebi:14096		daphnin		C15H16O9	8-hydroxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside	OC[C@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O	7-(beta-D-glucopyranosyloxy)-8-hydroxy-2H-chromen-2-one	Daphnin	InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15-/m1/s1	340.28214	HOIXTKAYCMNVMY-PVOAASPHSA-N	7-(beta-D-glucopyranosyloxy)-8-hydroxycoumarin	7-beta-D-glucopyranosyloxy-8-hydroxy-2H-1-benzopyran-2-one		chebi:22798		cas	486-55-5;	;kegg	C01421;	;formula	C15H16O9
chebi:121347				3-chloro-4-[4-(4-fluorophenyl)sulfonyl-1-piperazinyl]-N,N-dimethylbenzenesulfonamide		C18H21ClFN3O4S2	InChI=1S/C18H21ClFN3O4S2/c1-21(2)28(24,25)16-7-8-18(17(19)13-16)22-9-11-23(12-10-22)29(26,27)15-5-3-14(20)4-6-15/h3-8,13H,9-12H2,1-2H3	HJAPVMMLKRVSJW-UHFFFAOYSA-N	461.961	CN(C)S(=O)(=O)C1=CC(=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F)Cl				lincs	LSM-32790;	;formula	C18H21ClFN3O4S2
chebi:13705				acetoacetate		Acetoacetate ion(1-)	WDJHALXBUFZDSR-UHFFFAOYSA-M	C4H5O3	Butanoic acid, 3-oxo-, ion(1-)	3-oxobutanoate	101.08070	Acetoacetate	CC(=O)CC([O-])=O	InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1	acetoacetate		chebi:35973	chebi:133292		um-bbd_compid	c0069;	;kegg	C00164;	;formula	C4H5O3;	;cas	141-81-1;	;beilstein	4128534;	;reaxys	4128534;	;metacyc	3-KETOBUTYRATE
chebi:53558				D-lysine hydrochloride		C6H15ClN2O2	D-lysine hydrochloride	D-2,6-diaminohexanoic acid monohydrochloride	D-lysine HCl	InChI=1S/C6H14N2O2.ClH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H/t5-;/m1./s1	D-Lysine monohydrochloride	182.64900	D-2,6-diaminohexanoic acid hydrochloride	D-Lys hydrochloride	Cl.NCCCC[C@@H](N)C(O)=O	BVHLGVCQOALMSV-NUBCRITNSA-N				cas	7274-88-6;	;beilstein	4356907;	;pmid	10930630;	;formula	C6H15ClN2O2
chebi:100254				2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		InChI=1S/C20H28N2O4/c1-22(2)13-5-6-17-15(7-13)16-8-14(25-18(11-23)20(16)26-17)9-19(24)21-10-12-3-4-12/h5-7,12,14,16,18,20,23H,3-4,8-11H2,1-2H3,(H,21,24)/t14-,16-,18-,20+/m0/s1	JLJMCVQNTFDIRA-PFSLXQJOSA-N	360.448	C20H28N2O4	CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4CC4				lincs	LSM-11629;	;formula	C20H28N2O4
chebi:70917				N-tricosanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		787.18760	C45H91N2O6P	InChI=1S/C45H91N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-32-35-38-45(49)46-43(41-53-54(50,51)52-40-39-47(4,5)6)44(48)37-34-31-28-25-23-24-27-30-33-36-42(2)3/h34,37,42-44,48H,7-33,35-36,38-41H2,1-6H3,(H-,46,49,50,51)/b37-34+/t43-,44+/m0/s1	LCLFLBUHPXNYNR-SINCLJJZSA-N	CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	15-methyl-N-tricosanoylhexadecasphing-4-enine-1-phosphocholine		chebi:70775		formula	C45H91N2O6P
chebi:121702				1-(6-methyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea		YOLTWYWCCNWVTL-UHFFFAOYSA-N	InChI=1S/C14H12F3N3S/c1-9-4-2-7-12(18-9)20-13(21)19-11-6-3-5-10(8-11)14(15,16)17/h2-8H,1H3,(H2,18,19,20,21)	C14H12F3N3S	311.327	CC1=NC(=CC=C1)NC(=S)NC2=CC=CC(=C2)C(F)(F)F				lincs	LSM-33145;	;formula	C14H12F3N3S
chebi:98477				LSM-9856		429.461	InChI=1S/C23H25F2N3O3/c24-14-7-8-17(25)13(9-14)10-28-19-11-27-18(5-2-6-20(27)30)22(28)21(16(19)12-29)23(31)26-15-3-1-4-15/h2,5-9,15-16,19,21-22,29H,1,3-4,10-12H2,(H,26,31)/t16-,19-,21+,22+/m1/s1	GICHBVCHVQBVRX-MWRLGJARSA-N	C1CC(C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@@H]2N3CC5=C(C=CC(=C5)F)F)CO	C23H25F2N3O3		chebi:46770		lincs	LSM-9856;	;formula	C23H25F2N3O3
chebi:132424				novclobiocin 109		C34H35ClN2O11	PKUNXGQLUGXWJB-ZQZBKPNISA-N	C(NC1=C(C2=C(C(=C(O[C@H]3[C@@H]([C@@H]([C@@H](OC)C(O3)(C)C)OC(=O)C=4NC=CC4)O)C=C2)Cl)OC1=O)O)(C=5C=C(C(=CC5)O)CC=C(C)C)=O	InChI=1S/C34H35ClN2O11/c1-16(2)8-9-17-15-18(10-12-21(17)38)30(41)37-24-25(39)19-11-13-22(23(35)27(19)46-32(24)43)45-33-26(40)28(29(44-5)34(3,4)48-33)47-31(42)20-7-6-14-36-20/h6-8,10-15,26,28-29,33,36,38-40H,9H2,1-5H3,(H,37,41)/t26-,28+,29-,33-/m1/s1	682.193				pmid	12898629;	;formula	C34H35ClN2O11
chebi:74903		chebi:40106		isocaproic acid		116.15830	C6H12O2	Isohexoic acid	4-methylpentanoic acid	CC(C)CCC(O)=O	4-Methylvaleric acid	4,4-Dimethylbutanoic acid	4-Methyl-Valeric acid	4-Methyl-N-valeric acid	4-Methyl-pentanoic acid	InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)	Isocaproic acid	Isohexanoic acid	Isobutylacetic acid	FGKJLKRYENPLQH-UHFFFAOYSA-N		chebi:59554	chebi:39417	chebi:62499		pdbechem	4MV;	;hmdb	HMDB00689;	;formula	C6H12O2;	;lipid_maps_instance	LMFA01020076;	;cas	646-07-1;	;drugbank	DB03993;	;reaxys	1741912;	;pmid	14446007
chebi:104163				2-[4-(heptylthio)-2,5-dimethoxyphenyl]-N-methylethanamine		C18H31NO2S	CCCCCCCSC1=C(C=C(C(=C1)OC)CCNC)OC	InChI=1S/C18H31NO2S/c1-5-6-7-8-9-12-22-18-14-16(20-3)15(10-11-19-2)13-17(18)21-4/h13-14,19H,5-12H2,1-4H3	325.511	QHYGSNAGFBDJNF-UHFFFAOYSA-N		chebi:51681		lincs	LSM-15527;	;formula	C18H31NO2S
chebi:43763				(3S)-tetrahydrofuran-3-yl [(1S,2S)-1-benzyl-3-\{(2S)-2-benzyl-3-oxo-4-[(4R)-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]-2,3-dihydro-1H-pyrrol-2-yl\}-2-hydroxypropyl]carbamate		595.68490	BFWPVLSACSESSM-VHGZSVTHSA-N	{1-BENZYL-3-[2-BENZYL-3-OXO-4-(1-OXO-1,2,3,4-TETRAHYDRO- ISOQUINOLIN-4-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL]-2- HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER	[H]O[C@@]([H])(C([H])([H])[C@@]1(N([H])C([H])=C(C1=O)[C@@]1([H])c2c([H])c([H])c([H])c([H])c2C(=O)N([H])C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])[C@@]([H])(N([H])C(=O)O[C@]1([H])C([H])([H])OC([H])([H])C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]	InChI=1S/C35H37N3O6/c39-31(30(17-23-9-3-1-4-10-23)38-34(42)44-25-15-16-43-22-25)19-35(18-24-11-5-2-6-12-24)32(40)29(21-37-35)28-20-36-33(41)27-14-8-7-13-26(27)28/h1-14,21,25,28,30-31,37,39H,15-20,22H2,(H,36,41)(H,38,42)/t25-,28+,30-,31-,35-/m0/s1	C35H37N3O6	(3S)-tetrahydrofuran-3-yl [(1S,2S)-1-benzyl-3-{(2S)-2-benzyl-3-oxo-4-[(4R)-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]-2,3-dihydro-1H-pyrrol-2-yl}-2-hydroxypropyl]carbamate		chebi:23003		pdbechem	L27;	;formula	C35H37N3O6
chebi:73595				Lys-Met-Met-Met		L-Lys-L-Met-L-Met-L-Met	C21H41N5O5S3	K-M-M-M	CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCCCN)C(O)=O	539.77600	L-lysyl-L-methionyl-L-methionyl-L-methionine	KMMM	BXUPAHYBJNTSAX-QAETUUGQSA-N	InChI=1S/C21H41N5O5S3/c1-32-11-7-15(24-18(27)14(23)6-4-5-10-22)19(28)25-16(8-12-33-2)20(29)26-17(21(30)31)9-13-34-3/h14-17H,4-13,22-23H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31)/t14-,15-,16-,17-/m0/s1		chebi:48030		formula	C21H41N5O5S3
chebi:78825				CH5126766		InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)	LMMJFBMMJUMSJS-UHFFFAOYSA-N	C21H18FN5O5S	3-[[2-[(methylaminosulfonyl)amino]-3-fluoropyridin-4-yl]methyl]-4-methyl-7-[(pyrimidin-2-yl)oxy]-2H-1-benzopyran-2-one	CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F	RO5126766	471.46200		chebi:48535		pmid	24746704	22761467	24041012	23667175	23860959;	;formula	C21H18FN5O5S;	;reaxys	18297991
chebi:100055				(3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[2-(1-pyrrolidinyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		585.762	KRBOYVJOHNAAFC-LIIBOVGXSA-N	InChI=1S/C33H39N5O3S/c1-33(2,3)42(41)38-22-27-20-28(32(40)35-14-17-37-15-4-5-16-37)36-31(30(27)29(38)13-18-39)26-8-6-7-25(19-26)24-11-9-23(21-34)10-12-24/h6-12,19-20,29,39H,4-5,13-18,22H2,1-3H3,(H,35,40)/t29-,42-/m1/s1	CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCCN5CCCC5	C33H39N5O3S		chebi:18379		lincs	LSM-11434;	;formula	C33H39N5O3S
chebi:94219				1-(4-fluorophenyl)-2-phenyl-3-(1-piperidinyl)-1-propanone		InChI=1S/C20H22FNO/c21-18-11-9-17(10-12-18)20(23)19(16-7-3-1-4-8-16)15-22-13-5-2-6-14-22/h1,3-4,7-12,19H,2,5-6,13-15H2	C20H22FNO	C1CCN(CC1)CC(C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)F	ZSTFBDBEPIYXAW-UHFFFAOYSA-N	311.394				lincs	LSM-4841;	;formula	C20H22FNO
chebi:106192				(2R)-2-[(4R,5R)-4-methyl-8-(4-methylphenyl)-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		HHBQEZHNSWTNJC-YPCDYVTLSA-N	InChI=1S/C27H34N4O4S/c1-19-5-7-23(8-6-19)24-9-10-27-25(11-24)35-26(16-30(4)15-22-12-28-18-29-13-22)20(2)14-31(21(3)17-32)36(27,33)34/h5-13,18,20-21,26,32H,14-17H2,1-4H3/t20-,21-,26+/m1/s1	510.650	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)CC4=CN=CN=C4)[C@H](C)CO	C27H34N4O4S				lincs	LSM-17553;	;formula	C27H34N4O4S
chebi:107894				5-bromo-N-[[[oxo(thiophen-2-yl)methyl]hydrazo]-sulfanylidenemethyl]-2-furancarboxamide		C11H8BrN3O3S2	NLKORLKZQPZEEI-UHFFFAOYSA-N	InChI=1S/C11H8BrN3O3S2/c12-8-4-3-6(18-8)9(16)13-11(19)15-14-10(17)7-2-1-5-20-7/h1-5H,(H,14,17)(H2,13,15,16,19)	C1=CSC(=C1)C(=O)NNC(=S)NC(=O)C2=CC=C(O2)Br	374.236				lincs	LSM-19271;	;formula	C11H8BrN3O3S2
chebi:122679				2-methoxy-N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		C26H35N3O5	IASRPSUKVFSJOB-XFAGBWLFSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-12-11-19(13-21(23)26(31)29(4)15-24(17)33-6)27-25(30)20-9-7-8-10-22(20)32-5/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18-,24-/m0/s1	469.574		chebi:24995		lincs	LSM-34122;	;formula	C26H35N3O5
chebi:95972				1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		508.614	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)N=N2)[C@H](C)CO	C27H36N6O4	InChI=1S/C27H36N6O4/c1-19-14-33(20(2)17-34)26(35)12-7-13-32-15-22(29-30-32)18-37-25(19)16-31(3)27(36)28-24-11-6-9-21-8-4-5-10-23(21)24/h4-6,8-11,15,19-20,25,34H,7,12-14,16-18H2,1-3H3,(H,28,36)/t19-,20-,25-/m1/s1	XVJRXGRWNAMAGP-UMEGOILYSA-N		chebi:24995		lincs	LSM-7351;	;formula	C27H36N6O4
chebi:71141				N-hexacosanoyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		844.29580	C49H97NO9	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C	InChI=1S/C49H97NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-44(53)50-41(39-58-49-48(57)47(56)46(55)43(38-51)59-49)45(54)42(52)36-33-30-27-25-24-26-29-32-35-40(2)3/h40-43,45-49,51-52,54-57H,4-39H2,1-3H3,(H,50,53)/t41-,42+,43+,45-,46+,47-,48+,49+/m0/s1	1-O-beta-D-glucosyl-N-hexacosanoyl-4-hydroxy-15-methylhexadecasphinganine	AVQKKJJUUDPXAM-CZHWGONZSA-N		chebi:70814		formula	C49H97NO9
chebi:81787				Cafenstrole		CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)c1c(C)cc(C)cc1C	InChI=1S/C16H22N4O3S/c1-6-19(7-2)16(21)20-10-17-15(18-20)24(22,23)14-12(4)8-11(3)9-13(14)5/h8-10H,6-7H2,1-5H3	HFEJHAAIJZXXRE-UHFFFAOYSA-N	350.43600	C16H22N4O3S				cas	125306-83-4;	;kegg	C18497;	;formula	C16H22N4O3S
chebi:130383				[(8S,9S,10R)-6-ethylsulfonyl-9-[4-[2-(2-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		SVGNIWFXRRYTAB-SGNDLWITSA-N	439.572	CCS(=O)(=O)N1CCCCN2[C@H](C1)[C@@H]([C@@H]2CO)C3=CC=C(C=C3)C#CC4=CC=CC=N4	C24H29N3O3S	InChI=1S/C24H29N3O3S/c1-2-31(29,30)26-15-5-6-16-27-22(17-26)24(23(27)18-28)20-11-8-19(9-12-20)10-13-21-7-3-4-14-25-21/h3-4,7-9,11-12,14,22-24,28H,2,5-6,15-18H2,1H3/t22-,23+,24+/m1/s1				lincs	LSM-41932;	;formula	C24H29N3O3S
chebi:105158				(6-bromo-2-pyridin-4-yl-4-quinolinyl)-[4-(2-pyridinyl)-1-piperazinyl]methanone		C1CN(CCN1C2=CC=CC=N2)C(=O)C3=CC(=NC4=C3C=C(C=C4)Br)C5=CC=NC=C5	C24H20BrN5O	SFFNMNWGTSXGKQ-UHFFFAOYSA-N	InChI=1S/C24H20BrN5O/c25-18-4-5-21-19(15-18)20(16-22(28-21)17-6-9-26-10-7-17)24(31)30-13-11-29(12-14-30)23-3-1-2-8-27-23/h1-10,15-16H,11-14H2	474.353				lincs	LSM-16521;	;formula	C24H20BrN5O
chebi:128370				1,3-benzodioxol-5-yl-[(8S,9S,10S)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		UELXIDKHDZHDNE-DDKMDXNESA-N	C27H30N2O5	462.539	C[C@H](C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O	InChI=1S/C27H30N2O5/c1-18(31)4-5-19-6-8-20(9-7-19)26-22-15-28(12-2-3-13-29(22)23(26)16-30)27(32)21-10-11-24-25(14-21)34-17-33-24/h6-11,14,18,22-23,26,30-31H,2-3,12-13,15-17H2,1H3/t18-,22-,23-,26+/m1/s1				lincs	LSM-39925;	;formula	C27H30N2O5
chebi:59040				lymecycline		[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCNCCCC[C@H](N)C(O)=O)=C(O)[C@H]2N(C)C	AHEVKYYGXVEWNO-UEPZRUIBSA-N	Tetracycline-L-methylenelysine	(+)-N-(5-Amino-5-carboxypentylaminomethyl)-4-dimethylamino-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxonaphthacene-2-carboxamide	N6-((4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamido)methyl)lysine	InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1	602.63280	lymecyclinum	lymecycline	C29H38N4O10	N(2)-(((+)-5-Amino-5-carboxypentylamino)methyl)tetracycline	N-Lysinomethyltetracycline	limeciclina	Tetracycline-L-methylene lysine	N(6)-[({[(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracen-2-yl]carbonyl}amino)methyl]-L-lysine				wikipedia	Lymecycline;	;kegg	D06884;	;formula	C29H38N4O10;	;cas	992-21-2;	;drugbank	DB00256;	;pmid	1650428	24985054	25672310;	;reaxys	15428429
chebi:72410				lysophosphatidylserine 18:2(1-)		LPS 18:2	LPS(18:2)	C24H43NO9P	520.5758	lysophosphatidylserine(18:2)	Lyso-PS(18:2)	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O		chebi:68497		formula	C24H43NO9P
chebi:95754				(2S,3R)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@@H]1CN(C)CC3CCOCC3)[C@H](C)CO	InChI=1S/C25H37N3O5/c1-17-13-28(18(2)16-29)25(31)22-11-21(6-5-19(3)30)12-26-24(22)33-23(17)15-27(4)14-20-7-9-32-10-8-20/h11-12,17-20,23,29-30H,7-10,13-16H2,1-4H3/t17-,18-,19+,23-/m1/s1	459.579	AEYCXANGZGGWKX-CROMWVBPSA-N	C25H37N3O5		chebi:35618		lincs	LSM-7133;	;formula	C25H37N3O5
chebi:74407				N(3)-(4-methoxyfumaroyl)-2,3-diaminopropionic acid		(2S)-2-amino-3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}propanoic acid	216.19130	COC(=O)\\C=C\\C(=O)NC[C@H](N)C(O)=O	IXTGTEFAVXEHRV-HRJJCQLASA-N	C8H12N2O5	InChI=1S/C8H12N2O5/c1-15-7(12)3-2-6(11)10-4-5(9)8(13)14/h2-3,5H,4,9H2,1H3,(H,10,11)(H,13,14)/b3-2+/t5-/m0/s1	3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}-L-alanine	FMDP		chebi:29347	chebi:51702	chebi:25248		cas	96920-07-9;	;reaxys	4251602;	;formula	C8H12N2O5;	;pmid	21635214
chebi:96366				N-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide		InChI=1S/C28H38N2O7S/c1-19-16-30(20(2)18-31)38(33,34)27-9-8-23(22-6-5-7-24(14-22)35-4)15-25(27)37-26(19)17-29(3)28(32)21-10-12-36-13-11-21/h5-9,14-15,19-21,26,31H,10-13,16-18H2,1-4H3/t19-,20+,26+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO	HDWGWTYDTDHGLT-GOHWNWGWSA-N	C28H38N2O7S	546.678		chebi:51683		lincs	LSM-7745;	;formula	C28H38N2O7S
chebi:115434				N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C	WCPNWHOTSKXGIK-STSQHVNTSA-N	InChI=1S/C26H34N4O5/c1-6-24(31)28-20-9-10-22-21(12-20)26(33)29(4)15-23(34-5)17(2)14-30(18(3)16-35-22)25(32)19-8-7-11-27-13-19/h7-13,17-18,23H,6,14-16H2,1-5H3,(H,28,31)/t17-,18+,23+/m1/s1	482.573	C26H34N4O5		chebi:24995		lincs	LSM-26891;	;formula	C26H34N4O5
chebi:81893				Difethialone		JHELOZJAKXYVBE-UHFFFAOYSA-N	C31H23BrO2S	Oc1c(C2CC(Cc3ccccc23)c2ccc(cc2)-c2ccc(Br)cc2)c(=O)sc2ccccc12	InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2	539.48200				cas	104653-34-1;	;kegg	C18695;	;formula	C31H23BrO2S
chebi:129838				cyclopropyl-[(8S,9R,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		KSGFMMBIGCMZOP-XPWALMASSA-N	C24H33N3O2	395.539	CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)C4CC4	InChI=1S/C24H33N3O2/c1-25(2)13-5-6-18-7-9-19(10-8-18)23-21-16-26(24(29)20-11-12-20)14-3-4-15-27(21)22(23)17-28/h7-10,20-23,28H,3-4,11-17H2,1-2H3/t21-,22+,23-/m1/s1				lincs	LSM-41389;	;formula	C24H33N3O2
chebi:92582				LSM-2729		C1=CC=C2C3C4=CC=CC=C4C(C2=C1)C5=C3C(=O)C=CC5=O	C20H12O2	GCHPUOHXXCNSQL-UHFFFAOYSA-N	InChI=1S/C20H12O2/c21-15-9-10-16(22)20-18-12-6-2-1-5-11(12)17(19(15)20)13-7-3-4-8-14(13)18/h1-10,17-18H	284.309		chebi:22580		lincs	LSM-2729;	;formula	C20H12O2
chebi:74540				Leu-Ile		L-Leu-L-Ile	AZLASBBHHSLQDB-GUBZILKMSA-N	C12H24N2O3	leucylisoleucine	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(O)=O	InChI=1S/C12H24N2O3/c1-5-8(4)10(12(16)17)14-11(15)9(13)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1	LI	244.33060	Leucyl-Isoleucine	L-leucyl-L-isoleucine		chebi:46761		hmdb	HMDB28932;	;reaxys	1727905;	;formula	C12H24N2O3;	;pmid	21315766
chebi:75268				1-O-hexadecyl-2-oleoyl-sn-glycero-3-phosphocholine		1-O-hexadecyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphocholine	C42H84NO7P	PC O-16:0/18:1(n-9)	746.09260	InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,41H,6-19,21,23-40H2,1-5H3/b22-20-/t41-/m1/s1	(2R)-3-(hexadecyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate	SIEDNCDNGMIKST-IYEJTHTFSA-N	PC(O-16:0/18:1)	1-O-hexadecyl-2-(9Z)-octadecenoyl-sn-phosphatidylcholine betaine	CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC		chebi:36702		cas	79645-38-8;	;reaxys	9539602;	;formula	C42H84NO7P;	;lipid_maps_instance	LMGP01020003
chebi:130032				(6S,7S,8R)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		InChI=1S/C25H22FN3O3/c26-20-6-2-1-5-19(20)16-7-9-17(10-8-16)24-21-13-28(14-23(31)29(21)22(24)15-30)25(32)18-4-3-11-27-12-18/h1-12,21-22,24,30H,13-15H2/t21-,22+,24+/m1/s1	C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1C(=O)C3=CN=CC=C3)CO)C4=CC=C(C=C4)C5=CC=CC=C5F	C25H22FN3O3	CSXAVIOBTDLUSY-GPXNEJASSA-N	431.460				lincs	LSM-41583;	;formula	C25H22FN3O3
chebi:91020				actinorhodin(3-)		2,2'-[(1R,1'R,3S,3'S)-5,5',10-trihydroxy-1,1'-dimethyl-10'-oxido-6,6',9,9'-tetraoxo[3,3',4,4',6,6',9,9'-octahydro-1H,1'H-8,8'-binaphtho[2,3-c]pyran]-3,3'-diyl]diacetate	actinorhodin	C32H23O14	FXTIILIJTTYSLT-WYUUTHIRSA-K	InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,41-44H,3-6H2,1-2H3,(H,35,36)(H,37,38)/p-3/t9-,10-,11+,12+/m1/s1	C=1(C=2C(C3=C(C(C2)=O)C(=C4C(=C3[O-])[C@H](O[C@@H](C4)CC(=O)[O-])C)O)=O)C(=O)C5=C(C=6[C@H](O[C@@H](CC6C(=C5C(=O)C1)O)CC(=O)[O-])C)O	631.518		chebi:35693		formula	C32H23O14
chebi:102691				N-[(3,4-dichlorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]acetamide		C23H27Cl2N3O5	496.384	COC1=CC=CC=C1NC(=O)N[C@@H]2CC[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	XCDRDXJNPKYISK-QFIXIFRTSA-N	InChI=1S/C23H27Cl2N3O5/c1-32-20-5-3-2-4-18(20)27-23(31)28-19-9-7-15(33-21(19)13-29)11-22(30)26-12-14-6-8-16(24)17(25)10-14/h2-6,8,10,15,19,21,29H,7,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t15-,19-,21-/m1/s1				lincs	LSM-14038;	;formula	C23H27Cl2N3O5
chebi:120127				3-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-oxanyl]benzamide		BVKYPNZNGBYIEE-IXDOHACOSA-N	380.411	C19H25FN2O5	InChI=1S/C19H25FN2O5/c20-14-3-1-2-13(10-14)19(25)21-16-5-4-15(27-17(16)12-23)11-18(24)22-6-8-26-9-7-22/h1-3,10,15-17,23H,4-9,11-12H2,(H,21,25)/t15-,16+,17-/m1/s1	C1C[C@@H]([C@H](O[C@H]1CC(=O)N2CCOCC2)CO)NC(=O)C3=CC(=CC=C3)F				lincs	LSM-31570;	;formula	C19H25FN2O5
chebi:70496				(-)-Alstolucine E		LNRAHCYSFBURKI-RCJHKNESSA-N	C20H22N2O4	354.39970	InChI=1S/C20H22N2O4/c1-10(23)12-9-22-7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)26-2)11(12)8-15(20)22/h3-5,11-12,15,21,24H,6-9H2,1-2H3/t11-,12+,15-,20+/m0/s1	[H][C@@]1(CN2CC[C@@]34C(Nc5c(O)cccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])C(C)=O		chebi:25248		pmid	21043460;	;formula	C20H22N2O4
chebi:34403				4-ethyl-7-hydroxy-3-(p-methoxyphenyl)coumarin		296.31720	4-ethyl-7-hydroxy-3-(4-methoxyphenyl)-2H-1-benzopyran-2-one	InChI=1S/C18H16O4/c1-3-14-15-9-6-12(19)10-16(15)22-18(20)17(14)11-4-7-13(21-2)8-5-11/h4-10,19H,3H2,1-2H3	OFVOGSOIXOYRRC-UHFFFAOYSA-N	C18H16O4	CCc1c(-c2ccc(OC)cc2)c(=O)oc2cc(O)ccc12		chebi:25235		cas	5219-17-0;	;kegg	C14720;	;reaxys	272991;	;formula	C18H16O4
chebi:87568				1-p-menth-1-ene-9-al		152.23340	UMEJBWOWZDRULR-UHFFFAOYSA-N	CC(C=O)C1CCC(C)=CC1	C10H16O	alpha,4-dimethyl-3-cyclohexene-1-acetaldehyde	2-(4-methylcyclohex-3-en-1-yl)propanal	InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,7,9-10H,4-6H2,1-2H3		chebi:17478		agr	IND43850344;	;cas	29548-14-9;	;reaxys	2206739;	;formula	C10H16O
chebi:59804				(R)-dobutamine		4-(2-{[(2R)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol	JRWZLRBJNMZMFE-CYBMUJFWSA-N	(R)-3,4-dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-beta-phenylethylamine	C18H23NO3	(R)-4-(2-((3-(p-hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol	301.38010	InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m1/s1	C[C@H](CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1		chebi:4670		formula	C18H23NO3
chebi:59234				keto mycolic acid		InChI=1S/C82H160O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-29-36-42-48-54-60-66-72-79(82(85)86)81(84)74-68-62-56-50-44-38-30-26-28-34-40-46-52-58-64-70-77-75-78(77)71-65-59-53-47-41-35-31-32-37-43-49-55-61-67-73-80(83)76(3)69-63-57-51-45-39-33-27-21-19-17-15-13-11-9-7-5-2/h76-79,81,84H,4-75H2,1-3H3,(H,85,86)	CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O	2-{1-hydroxy-18-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]octadecyl}tetracosanoic acid	TWLOFRDXDXQZKV-UHFFFAOYSA-N	C82H160O4	1210.14540		chebi:25438		pmid	8917504	10553679;	;formula	C82H160O4
chebi:15577		chebi:10853	chebi:18575	chebi:177		(3beta,24R,24'R)-fucosterol epoxide		(24R,28R)-24,28-epoxystigmast-5-en-3beta-ol	C29H48O2	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@]1(O[C@@H]1C)C(C)C	(24R,28R)-Fucosterol epoxide	InChI=1S/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1	(24R,24(1)R)-fucosterol epoxide	(24R,24'R)-Fucosterol epoxide	(24R,24(1)R)-24,24(1)-epoxystigmast-5-en-3beta-ol	428.69022	XUBCLKHKJZCPFZ-UMKPQZCOSA-N		chebi:32955		beilstein	4712006;	;kegg	C03910;	;formula	C29H48O2
chebi:48547				triflate		ITMCEJHCFYSIIV-UHFFFAOYSA-M	Trifluormethansulfonat	CF3O3S	InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)/p-1	149.070	CF3SO3(-)	trifluoromethanesulfonate	TfO(-)	FC(S([O-])(=O)=O)(F)F	Triflat		chebi:33554		beilstein	1909316;	;gmelin	2806;	;formula	CF3O3S
chebi:113700				N-[(2R,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C29H39FN4O7S	606.708	NKFYFMCKJSWXRC-GNMOFYLKSA-N	InChI=1S/C29H39FN4O7S/c1-20-17-34(21(2)19-35)29(37)25-16-23(31-28(36)10-11-33-12-14-40-15-13-33)6-9-26(25)41-27(20)18-32(3)42(38,39)24-7-4-22(30)5-8-24/h4-9,16,20-21,27,35H,10-15,17-19H2,1-3H3,(H,31,36)/t20-,21-,27+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO				lincs	LSM-25132;	;formula	C29H39FN4O7S
chebi:88721				DG(14:1(9Z)/22:1(13Z)/0:0)		DAG(14:1n5/22:1n9)	Diacylglycerol	1-Myristoleoyl-2-erucoyl-sn-glycerol	Diglyceride	DAG(14:1/22:1)	620.987	C39H72O5	MJYFNPBNUCMOFL-PAHRDQFESA-N	Diacylglycerol(36:2)	Diacylglycerol(14:1/22:1)	DG(14:1w5/22:1w9)	(2S)-1-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (13Z)-docos-13-enoate	DG(36:2)	InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h10,12,16-17,37,40H,3-9,11,13-15,18-36H2,1-2H3/b12-10-,17-16-/t37-/m0/s1	DG(14:1/22:1)	DAG(14:1w5/22:1w9)	Diacylglycerol(14:1n5/22:1n9)	DG(14:1n5/22:1n9)	DAG(36:2)	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)[H])O	Diacylglycerol(14:1w5/22:1w9)		chebi:18035		hmdb	HMDB07058;	;pmid	20671299;	;formula	C39H72O5
chebi:123644				(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one		C32H49N3O5	555.750	HLAXWBUNQRUQJP-GTEDWBNGSA-N	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC	InChI=1S/C32H49N3O5/c1-23-19-35(24(2)22-36)32(37)29-18-27(33(4)5)13-16-30(29)40-25(3)10-8-9-17-39-31(23)21-34(6)20-26-11-14-28(38-7)15-12-26/h11-16,18,23-25,31,36H,8-10,17,19-22H2,1-7H3/t23-,24-,25-,31-/m1/s1		chebi:24995		lincs	LSM-35086;	;formula	C32H49N3O5
chebi:127721				(6S,7R,8R)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		447.527	HGEDECRDPWELMS-OTNCWRBYSA-N	CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4OC	C26H29N3O4	InChI=1S/C26H29N3O4/c1-17(2)8-9-18-10-12-19(13-11-18)25-21-14-28(15-24(31)29(21)22(25)16-30)26(32)27-20-6-4-5-7-23(20)33-3/h4-7,10-13,17,21-22,25,30H,14-16H2,1-3H3,(H,27,32)/t21-,22+,25-/m1/s1				lincs	LSM-39278;	;formula	C26H29N3O4
chebi:114220				[5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone		MSZXBQPIAUHVDL-UHFFFAOYSA-N	C21H16BrN3O2	C1C(N(N=C1C2=CC=C(C=C2)Br)C(=O)C3=CC=NC=C3)C4=CC=CC=C4O	InChI=1S/C21H16BrN3O2/c22-16-7-5-14(6-8-16)18-13-19(17-3-1-2-4-20(17)26)25(24-18)21(27)15-9-11-23-12-10-15/h1-12,19,26H,13H2	422.275		chebi:26420	chebi:33859		lincs	LSM-25681;	;formula	C21H16BrN3O2
chebi:58050				dolichyl N-acetyl-alpha-D-glucosaminyl phosphate(1-)		alpha-(3-methylbut-2-en-1-yl)-omega-{4-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyloxy)(hydroxy)(phosphinato)oxy]-2-methylbutyl}poly[(2E)-2-methylbut-2-ene-1,4-diyl]	dolichyl N-acetyl-alpha-D-glucosaminyl phosphate	C28H49NO9P(C5H8)n				formula	C28H49NO9P(C5H8)n
chebi:20805				(+)-8'-hydroxyabscisic acid		AVFORCKFTWHFAR-ZSIFGTMLSA-N	CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=C\\C(O)=O	C15H20O5	InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6-/t14-,15-/m1/s1	280.31630	(2Z,4E)-5-[(1R,6R)-1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid				kegg	C15514;	;formula	C15H20O5
chebi:28967		chebi:10473	chebi:23289		cis-3-chloroprop-2-en-1-ol		cis-3-chloroallyl alcohol	cis-3-Chloro-2-propene-1-ol	OC\\C=C/Cl	C3H5ClO	HJGHXDNIPAWLLE-UPHRSURJSA-N	cis-3-Chloroallyl alcohol	92.52390	(2Z)-3-chloroprop-2-en-1-ol	InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1-		chebi:23120		cas	4643-05-4;	;beilstein	1719554;	;kegg	C06612;	;formula	C3H5ClO;	;um-bbd_compid	c0617
chebi:108467				2-[(2-fluorophenoxy)methyl]-5-[3-(1-imidazolyl)propylamino]-4-oxazolecarbonitrile		InChI=1S/C17H16FN5O2/c18-13-4-1-2-5-15(13)24-11-16-22-14(10-19)17(25-16)21-6-3-8-23-9-7-20-12-23/h1-2,4-5,7,9,12,21H,3,6,8,11H2	C17H16FN5O2	C1=CC=C(C(=C1)OCC2=NC(=C(O2)NCCCN3C=CN=C3)C#N)F	WXBRYJKQRSDOIQ-UHFFFAOYSA-N	341.340				lincs	LSM-19843;	;formula	C17H16FN5O2
chebi:108855				N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide		C33H40N4O6	InChI=1S/C33H40N4O6/c1-22-19-37(23(2)21-38)32(40)18-25-17-27(34-31(39)16-24-8-6-5-7-9-24)12-15-29(25)43-30(22)20-36(3)33(41)35-26-10-13-28(42-4)14-11-26/h5-15,17,22-23,30,38H,16,18-21H2,1-4H3,(H,34,39)(H,35,41)/t22-,23+,30+/m1/s1	588.695	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@@H](C)CO	CGYYYKYOQGTOJG-HFZPWKHCSA-N				lincs	LSM-20254;	;formula	C33H40N4O6
chebi:129403				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	C31H45N3O5S	571.773	InChI=1S/C31H45N3O5S/c1-22-10-13-28(14-11-22)40(37,38)32-27-12-15-29-26(16-27)17-31(36)34(24(3)21-35)18-23(2)30(39-29)20-33(4)19-25-8-6-5-7-9-25/h10-16,23-25,30,32,35H,5-9,17-21H2,1-4H3/t23-,24+,30-/m1/s1	KCQWKQFEFOPDFQ-FSGGQHMVSA-N		chebi:35358		lincs	LSM-40954;	;formula	C31H45N3O5S
chebi:65610				chaetominine		(2S,4R,5aS,9cS)-5a-hydroxy-2-methyl-4-(4-oxoquinazolin-3(4H)-yl)-4,5,5a,9c-tetrahydro-3H-2a,9b-diazacyclopenta[jk]fluorene-1,3(2H)-dione	402.40270	[H][C@]12N3[C@@H](C)C(=O)N1c1ccccc1[C@@]2(O)C[C@H](C3=O)n1cnc2ccccc2c1=O	C22H18N4O4	InChI=1S/C22H18N4O4/c1-12-18(27)26-16-9-5-3-7-14(16)22(30)10-17(20(29)25(12)21(22)26)24-11-23-15-8-4-2-6-13(15)19(24)28/h2-9,11-12,17,21,30H,10H2,1H3/t12-,17+,21-,22-/m0/s1	GEURDGODABUDHB-TYTLQBBQSA-N		chebi:24995		patent	CN101463074;	;pmid	17134253;	;formula	C22H18N4O4;	;reaxys	10601737
chebi:130315				(6R,7S,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		431.528	InChI=1S/C26H29N3O3/c30-17-23-26(21-10-8-20(9-11-21)19-6-2-1-3-7-19)22-15-28(16-25(32)29(22)23)24(31)13-18-5-4-12-27-14-18/h4-6,8-12,14,22-23,26,30H,1-3,7,13,15-17H2/t22-,23+,26-/m0/s1	C26H29N3O3	C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CN=CC=C5	YYSUXJFSBKSHET-ZEVJAHDQSA-N				lincs	LSM-41864;	;formula	C26H29N3O3
chebi:102131				(S)-talarozole		377.508	C21H23N5S	N-{4-[(1S)-2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine	InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)/t20-/m0/s1	C1=C(C=CC(=C1)[C@H](C(CC)CC)N2C=NC=N2)NC=3SC4=C(N3)C=CC=C4	SNFYYXUGUBUECJ-FQEVSTJZSA-N		chebi:102167		reaxys	18314092;	;formula	C21H23N5S
chebi:124789				N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide		RVRNWRREFDZYAW-SRVKXCTJSA-N	InChI=1S/C15H19N3O4S/c19-8-12-11(17-14(21)9-1-2-9)4-3-10(22-12)7-13(20)18-15-16-5-6-23-15/h3-6,9-12,19H,1-2,7-8H2,(H,17,21)(H,16,18,20)/t10-,11-,12-/m0/s1	C1CC1C(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NC3=NC=CS3	C15H19N3O4S	337.396				lincs	LSM-36231;	;formula	C15H19N3O4S
chebi:53014				N(6)-carboxymethyl-L-lysine		NECML	N[C@@H](CCCCNCC(O)=O)C(O)=O	N(6)-Carboxymethyllysine	204.22360	NUXSIDPKKIEIMI-LURJTMIESA-N	N(epsilon)-carboxymethyl-L-lysine	N(6)-(carboxymethyl)-L-lysine	C8H16N2O4	N(epsilon)-(Carboxymethyl)lysine	InChI=1S/C8H16N2O4/c9-6(8(13)14)3-1-2-4-10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14)/t6-/m0/s1		chebi:83822		beilstein	4989963;	;cas	5746-04-3;	;pmid	9506998;	;formula	C8H16N2O4;	;reaxys	4989963
chebi:112795				1-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]-5-tetrazolyl]butyl]-4-phenylpiperazine		InChI=1S/C24H32N6O2S/c1-19(2)17-23(29-15-13-28(14-16-29)21-7-5-4-6-8-21)24-25-26-27-30(24)18-33(31,32)22-11-9-20(3)10-12-22/h4-12,19,23H,13-18H2,1-3H3	CC1=CC=C(C=C1)S(=O)(=O)CN2C(=NN=N2)C(CC(C)C)N3CCN(CC3)C4=CC=CC=C4	C24H32N6O2S	YKMICNZALZAKQP-UHFFFAOYSA-N	468.617				lincs	LSM-24205;	;formula	C24H32N6O2S
chebi:130361				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclopentylacetamide		QBRAMBAEKSEBJN-FXUDXRNXSA-N	C17H30N2O4	CN1C[C@H](COC[C@@H]2[C@@H]1CC[C@H](O2)CC(=O)NC3CCCC3)O	326.432	InChI=1S/C17H30N2O4/c1-19-9-13(20)10-22-11-16-15(19)7-6-14(23-16)8-17(21)18-12-4-2-3-5-12/h12-16,20H,2-11H2,1H3,(H,18,21)/t13-,14+,15+,16-/m1/s1				lincs	LSM-41910;	;formula	C17H30N2O4
chebi:62729				3-(all-trans-polyprenyl)benzene-1,2-diol		2-all-trans-polyprenyl-6-hydroxyphenol	3-(all-trans-polyprenyl)benzene-1,2-diol	3-(all-trans-polyprenyl)catechol	C6H6O2(C5H8)n	3-(all-trans-polyprenyl)catechols				pmid	8703953	10419476;	;formula	C6H6O2(C5H8)n
chebi:73295				WIN 55212-2		426.50690	Win 55,212	C27H26N2O3	[(3R)-5-methyl-3-(morpholin-4-ylmethyl)-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl](1-naphthyl)methanone	InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1	HQVHOQAKMCMIIM-HXUWFJFHSA-N	(2,3-Dihydro-5-methyl-3-((4-morpholinyl)methyl)pyrrolo-(1,2,3-de)-1,4-benzoxazin-6-yl)(1-naphthalenyl)methanone	Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23		chebi:52363		wikipedia	WIN_55\,212-2;	;lincs	LSM-15494;	;formula	C27H26N2O3;	;cas	131543-22-1;	;patent	US2002182159	US2003049220	US2010215759;	;pmid	15888960	21130785	23597562	21585053	23558540	21909954	21055447	20158615	21091643	17306870	23454099	19883712	20969930	14512703	20307280	21057002;	;reaxys	4913623
chebi:92980				2-(2-chloro-4-fluorophenoxy)-N-[5-(3,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]acetamide		C1=CC(=C(C=C1C2=NN=C(O2)NC(=O)COC3=C(C=C(C=C3)F)Cl)F)F	InChI=1S/C16H9ClF3N3O3/c17-10-6-9(18)2-4-13(10)25-7-14(24)21-16-23-22-15(26-16)8-1-3-11(19)12(20)5-8/h1-6H,7H2,(H,21,23,24)	IEADXLJHWWTTJK-UHFFFAOYSA-N	C16H9ClF3N3O3	383.710		chebi:35618		lincs	LSM-3245;	;formula	C16H9ClF3N3O3
chebi:78861				14(S)-HPDHE		(4Z,7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,7,10,12,16,19-hexaenoic acid	(4Z,7Z,10Z,12E,14S,16Z,19Z)-hydroperoxydocosahexaenoic acid	CC\\C=C/C\\C=C/C[C@H](OO)\\C=C\\C=C/C\\C=C/C\\C=C/CCC(O)=O	InChI=1S/C22H32O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10-16,19,21,25H,2,5,8-9,17-18,20H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1	360.48710	OAGAUECBCOAGOL-OUKOMXQNSA-N	C22H32O4		chebi:84177		reaxys	20137088;	;formula	C22H32O4
chebi:71745				phosphatidylethanolamine 40:5 zwitterion		phosphatidylethanolamine(40:5)	794.0924	PE(40:5)	C45H80NO8P	[NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	PE 40:5		chebi:64612		formula	C45H80NO8P
chebi:38561				fluvastatin		Cranoc	erythro-(E)-3,5-dihydroxy-7-[3'-(4''-fluorophenyl)-1'-(1''-methylethyl)indol-2'-yl]hept-6-enoic acid	(+-)-fluvastatin	(6E)-erythro7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid	fluvastatine	fluvastatina	rac-(3R,5S)-fluvastatin	rac-(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid	C24H26FNO4	fluvastatin	fluvastatinum	rac-(3R,5S,6E)-7-(3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl)-3,5-dihydroxy-6-heptenoic acid				wikipedia	Fluvastatin;	;cas	93957-54-1;	;kegg	D07983	C07014;	;formula	C24H26FNO4;	;patent	WO8402131	US4739073;	;beilstein	9168031;	;drugbank	DB01095;	;pmid	18936176	18413661	23846727	18410471	11273020	18452779	12147804	23212095
chebi:63706				pergolide(1+)		315.49600	InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/p+1/t13-,16-,18-/m1/s1	YEHCICAEULNIGD-MZMPZRCHSA-O	C19H27N2S	(8beta)-8-[(methylsulfanyl)methyl]-6-propylergolin-6-ium	[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CSC)C[NH+]2CCC				formula	C19H27N2S
chebi:34307				202-791		PN 202-791	LYFZEFDZKPJBJK-AWEZNQCLSA-N	InChI=1S/C17H18N4O5/c1-8(2)25-17(22)13-9(3)18-10(4)16(21(23)24)14(13)11-6-5-7-12-15(11)20-26-19-12/h5-8,14,18H,1-4H3/t14-/m0/s1	202-791	C17H18N4O5	358.349	CC(C)OC(=O)C1=C(C)NC(C)=C([C@H]1c1cccc2nonc12)[N+]([O-])=O				cas	101342-80-7;	;kegg	C13762;	;formula	C17H18N4O5
chebi:103870				1-[4-[2-(2-propan-2-ylidenehydrazinyl)-4-thiazolyl]phenyl]pyrrolidine-2,5-dione		CC(=NNC1=NC(=CS1)C2=CC=C(C=C2)N3C(=O)CCC3=O)C	WHSGRBCODMWCOM-UHFFFAOYSA-N	328.391	InChI=1S/C16H16N4O2S/c1-10(2)18-19-16-17-13(9-23-16)11-3-5-12(6-4-11)20-14(21)7-8-15(20)22/h3-6,9H,7-8H2,1-2H3,(H,17,19)	C16H16N4O2S				lincs	LSM-15223;	;formula	C16H16N4O2S
chebi:85196				peramivir hydrate		400.46830	RAPIVAB	(1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-carbamimidamido-2-hydroxycyclopentane-1-carboxylic acid--water (1/3)	peramivir	InChI=1S/C15H28N4O4.4H2O/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23;;;;/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19);4*1H2/t9-,10+,11+,12-,13+;;;;/m0..../s1	O.O.O.O.CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O	C15H36N4O8	Peramivir trihydrate	UGTYTOKVOXBJBZ-LINPMSLLSA-N				wikipedia	Peramivir;	;kegg	D03829;	;formula	C15H36N4O8;	;cas	1041434-82-5;	;pmid	25691635	24517996	25277670	25231091	25523716	25752738	25697190	25547357;	;reaxys	18582192
chebi:91687				20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid		InChI=1S/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)	486.598	C28H38O7	SHCXABJSXUACKU-UHFFFAOYSA-N	CC(CC=CCCC=CC=CCC(C(=CC=C(C)C(=O)O)C)OC)C=CC(=CC(=O)O)CC(=O)O				lincs	LSM-1530;	;formula	C28H38O7
chebi:38733				benzodioxole		C7H6O2	benzodioxole				formula	C7H6O2
chebi:117000				2-[[2-(2-amino-4-oxo-5-thiazolyl)-1-oxoethyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester		NBJBGYVZDDHBBX-UHFFFAOYSA-N	CC(C)(C)C1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)CC3C(=O)N=C(S3)N	423.552	InChI=1S/C19H25N3O4S2/c1-19(2,3)9-5-6-10-11(7-9)27-16(14(10)17(25)26-4)21-13(23)8-12-15(24)22-18(20)28-12/h9,12H,5-8H2,1-4H3,(H,21,23)(H2,20,22,24)	C19H25N3O4S2		chebi:48436		lincs	LSM-28448;	;formula	C19H25N3O4S2
chebi:80778				Gambieric acid B		InChI=1S/C60H94O16/c1-31(19-32(2)29-61)20-42-34(4)22-48-57(8,75-42)28-45-54(72-48)55(65)60(11)50(70-45)27-44-53(76-60)33(3)13-12-14-40-39(68-44)15-16-46-58(9,73-40)30-59(10)49(71-46)26-43-41(74-59)17-18-56(7,66)47(69-43)25-37(62)24-38-21-35(5)52(67-38)36(6)23-51(63)64/h12-13,19,32-33,35-50,52-55,61-62,65-66H,4,14-18,20-30H2,1-3,5-11H3,(H,63,64)/b13-12-,31-19+/t32-,33-,35-,36+,37-,38+,39-,40+,41-,42+,43+,44+,45+,46+,47-,48+,49-,50-,52+,53-,54+,55-,56+,57-,58-,59+,60-/m1/s1	PLNXKBYHTXJJIY-ISIUNFMJSA-N	1071.37880	C[C@@H](CO)\\C=C(/C)C[C@@H]1O[C@]2(C)C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6CC[C@@H]7O[C@@H]8C[C@@H]9O[C@H](C[C@H](O)C[C@@H]%10C[C@@H](C)[C@H](O%10)[C@@H](C)CC(O)=O)[C@@](C)(O)CC[C@H]9O[C@@]8(C)C[C@@]7(C)O[C@H]6C\\C=C/[C@@H](C)[C@H]5O[C@@]4(C)[C@H](O)[C@H]3O[C@H]2CC1=C	C60H94O16				kegg	C16886;	;knapsack	C00016807;	;formula	C60H94O16
chebi:77071				(R)-eperisone		(2R)-1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one	C17H25NO	InChI=1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3/t14-/m1/s1	CCc1ccc(cc1)C(=O)[C@H](C)CN1CCCCC1	259.38650	SQUNAWUMZGQQJD-CQSZACIVSA-N		chebi:77070		formula	C17H25NO
chebi:68161				(+)-(8S,8'R)-4,4'-dihydroxy-3,3',5'-trimethoxylignan		COc1cc(C[C@H](C)[C@H](C)Cc2cc(OC)c(O)c(OC)c2)ccc1O	360.44400	4-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2,6-dimethoxyphenol	C21H28O5	InChI=1S/C21H28O5/c1-13(8-15-6-7-17(22)18(10-15)24-3)14(2)9-16-11-19(25-4)21(23)20(12-16)26-5/h6-7,10-14,22-23H,8-9H2,1-5H3/t13-,14+/m0/s1	GFMUBOWRQZASFJ-UONOGXRCSA-N		chebi:51681		pmid	21627109;	;formula	C21H28O5;	;reaxys	21646973
chebi:41983				4'-epidoxorubicinium		4'-EPIDOXORUBICIN	COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO	AOJJSUZBOXZQNB-VTZDEGQISA-O	544.52720	(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-azaniumyl-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside	InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22-,27-/m0/s1	C27H30NO11				pdbechem	DM6;	;formula	C27H30NO11
chebi:4725				dyclonine hydrochloride		4'-butoxy-3-piperidinopropiophenone hydrochloride	InChI=1S/C18H27NO2.ClH/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19;/h7-10H,2-6,11-15H2,1H3;1H	[Cl-].CCCCOc1ccc(cc1)C(=O)CC[NH+]1CCCCC1	4-n-butoxy-beta-(1-piperidyl)propiophenone hydrochloride	325.87300	KNZADIMHVBBPOA-UHFFFAOYSA-N	dyclonine HCl	1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one hydrochloride	C18H28ClNO2	1-[3-(4-butoxyphenyl)-3-oxopropyl]piperidinium chloride				beilstein	3744808;	;cas	536-43-6;	;kegg	D00735;	;formula	C18H28ClNO2
chebi:50121				1,2-thiazolidine		isothiazolidine	89.16042	1,2-thiazolidine	C1CNSC1	CZSRXHJVZUBEGW-UHFFFAOYSA-N	C3H7NS	InChI=1S/C3H7NS/c1-2-4-5-3-1/h4H,1-3H2				beilstein	9899203;	;formula	C3H7NS
chebi:116621				4-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-thiophenecarboxamide		CCC1=C(SC=C1C(=O)NC2=NN(C=N2)CC3=CC=CC(=C3)C)C	340.444	InChI=1S/C18H20N4OS/c1-4-15-13(3)24-10-16(15)17(23)20-18-19-11-22(21-18)9-14-7-5-6-12(2)8-14/h5-8,10-11H,4,9H2,1-3H3,(H,20,21,23)	DJYYBSQADFPZOV-UHFFFAOYSA-N	C18H20N4OS				lincs	LSM-28076;	;formula	C18H20N4OS
chebi:126096				(6S,7R,8S)-7-[4-(4-fluorophenyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C23H26FN3O3/c1-2-11-25-23(30)26-12-19-22(20(14-28)27(19)21(29)13-26)17-5-3-15(4-6-17)16-7-9-18(24)10-8-16/h3-10,19-20,22,28H,2,11-14H2,1H3,(H,25,30)/t19-,20-,22-/m1/s1	C23H26FN3O3	SWSDLRUKDZMMNR-KCZVDYSFSA-N	CCCNC(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)F	411.470				lincs	LSM-37663;	;formula	C23H26FN3O3
chebi:121468				6-(4-bromophenyl)-2-methyl-3-pyridinecarboxylic acid		C13H10BrNO2	CC1=C(C=CC(=N1)C2=CC=C(C=C2)Br)C(=O)O	InChI=1S/C13H10BrNO2/c1-8-11(13(16)17)6-7-12(15-8)9-2-4-10(14)5-3-9/h2-7H,1H3,(H,16,17)	292.128	CQOTVCGJANBNRT-UHFFFAOYSA-N				lincs	LSM-32911;	;formula	C13H10BrNO2
chebi:110472				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		C18H26N2O6S	XIBRYEMUGCVBEH-BQUDOFGOSA-N	InChI=1S/C18H26N2O6S/c1-3-6-19-17(22)9-12-8-14-13-7-11(20-27(2,23)24)4-5-15(13)26-18(14)16(10-21)25-12/h4-5,7,12,14,16,18,20-21H,3,6,8-10H2,1-2H3,(H,19,22)/t12-,14-,16-,18+/m1/s1	398.476	CCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NS(=O)(=O)C		chebi:35358		lincs	LSM-21919;	;formula	C18H26N2O6S
chebi:116300				N-(5-methyl-1H-pyrazol-3-yl)-2-[[3-oxo-2-(phenylmethyl)-2H-imidazo[1,2-c]quinazolin-5-yl]thio]acetamide		InChI=1S/C23H20N6O2S/c1-14-11-19(28-27-14)26-20(30)13-32-23-25-17-10-6-5-9-16(17)21-24-18(22(31)29(21)23)12-15-7-3-2-4-8-15/h2-11,18H,12-13H2,1H3,(H2,26,27,28,30)	C23H20N6O2S	CC1=CC(=NN1)NC(=O)CSC2=NC3=CC=CC=C3C4=NC(C(=O)N42)CC5=CC=CC=C5	CEDSXKNLVNWYSN-UHFFFAOYSA-N	444.511				lincs	LSM-27755;	;formula	C23H20N6O2S
chebi:3193				Brucine		RRKTZKIUPZVBMF-IBTVXLQLSA-N	394.464	C23H26N2O4	InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1	COc1cc2N3[C@H]4[C@@H]5[C@H](CC3=O)OCC=C3CN6CC[C@]4([C@@H]6C[C@H]53)c2cc1OC	Brucine				cas	357-57-3;	;lincs	LSM-5758;	;kegg	C09084;	;knapsack	C00001695;	;formula	C23H26N2O4
chebi:34648		chebi:73161		clofibric acid		2-(4-chlorophenoxy)-2-methylpropanoic acid	PCIB	2-(4-Chlorophenoxy)-2-methylpropionic acid	Clofibrinsaeure	acide clofibrique	InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)	C10H11ClO3	2-(p-Chlorophenoxy)-2-methylpropionic acid	Clofibric acid	Chlorfibrinic acid	alpha-(p-chlorophenoxy)isobutyric acid	PCPIB	Chlorophibrinic acid	alpha-(4-chlorophenoxy)-alpha-methylpropionic acid	Acide (p-chlorophenoxy)-2 methyl-2 propionique	CPIB	clofibric acid	TXCGAZHTZHNUAI-UHFFFAOYSA-N	acido clofibrico	2-(p-Chlorophenoxy)isobutyric acid	Clofibrate free acid	4-CPIB	CC(C)(Oc1ccc(Cl)cc1)C(O)=O	Chlorofibrinic acid	214.64524	acidum clofibricum		chebi:35618	chebi:25384		wikipedia	Clofibric_acid;	;beilstein	1874067;	;lincs	LSM-2427;	;kegg	D07723	C13700;	;formula	C10H11ClO3;	;pesticides	clofibric%20acid;	;cas	882-09-7;	;pmid	17431116	23352585	23135717	7320112	16442995	8944746	23062606;	;reaxys	1874067
chebi:51257				6alpha-[(R)-1-hydroxyethyl]-2-[(R)-tetrahydrofuran-2-yl]pen-2-em-3-carboxylic acid		(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid	6alpha-[(1R)-1-hydroxyethyl]-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylic acid	[H][C@@]1(CCCO1)C1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])S1)C(O)=O	(+)-(5R,6S)-6-((1R)-1-hydroxyethyl)-7-oxo-3-((2R)-tetrahydro-2-furyl)-4-thia-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid	285.31724	C12H15NO5S	HGGAKXAHAYOLDJ-FHZUQPTBSA-N	faropenem	InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1	fropenem		chebi:51788		cas	106560-14-9;	;beilstein	7305146;	;formula	C12H15NO5S
chebi:31517				Doranidazole		C8H13N3O6	Doranidazole	RP 343				cas	149838-23-3;	;kegg	D01834;	;formula	C8H13N3O6
chebi:53503				cobalt chloride hexahydrate		Cobalt(II) chloride--water (1/7)	InChI=1S/2ClH.Co.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2	237.93100	Cobalt dichloride hexahydrate	Cobalt(II) chloride hexahydrate	cobalt chloride hydrate	GFHNAMRJFCEERV-UHFFFAOYSA-L	cobalt (II) chloride hexahydrate	O.O.O.O.O.O.[Cl-].[Cl-].[Co++]	cobalt(2+) dichloride hexahydrate	Cobalt chloride hexahydrate	Cl2CoH12O6				gmelin	16833;	;formula	Cl2CoH12O6;	;cas	7791-13-1;	;patent	CN101077120;	;pmid	2025398	8404951	16870561	9106780	11207315	21721333	8857117;	;reaxys	11403444
chebi:89915				1-Ethyl-3,5-diisopropyl-benzene		CCC1=CC(=CC(=C1)C(C)C)C(C)C	HWWKORYFZUHZKW-UHFFFAOYSA-N	C14H22	190.325	1-ethyl-3,5-bis(propan-2-yl)benzene	InChI=1S/C14H22/c1-6-12-7-13(10(2)3)9-14(8-12)11(4)5/h7-11H,6H2,1-5H3				hmdb	HMDB59739;	;pmid	22284503;	;formula	C14H22
chebi:86882				lignin cw compound-50		InChI=1S/C17H20O6/c1-20-13-6-4-5-7-14(13)23-10-12(18)11-8-15(21-2)17(19)16(9-11)22-3/h4-9,12,18-19H,10H2,1-3H3	FOMBFYGXXPQPBK-UHFFFAOYSA-N	C17H20O6	COC1=CC=CC=C1OCC(C2=CC(=C(C(=C2)OC)O)OC)O	320.12598835999995		chebi:51683		formula	C17H20O6
chebi:79752				3-(3,4-dichlorophenyl)-1-hydroxy-1-methylurea		3-(3,4-dichlorophenyl)-1-hydroxy-1-methylurea	235.06700	VRPNGDJYUJPTQH-UHFFFAOYSA-N	Hydroxylinuron	C8H8Cl2N2O2	CN(O)C(=O)Nc1ccc(Cl)c(Cl)c1	InChI=1S/C8H8Cl2N2O2/c1-12(14)8(13)11-5-2-3-6(9)7(10)4-5/h2-4,14H,1H3,(H,11,13)		chebi:23697		kegg	C15250;	;reaxys	2122078;	;formula	C8H8Cl2N2O2
chebi:27226				uric acid		C5H4N4O3	uric acids	168.11042				wikipedia	Uric_acid;	;hmdb	HMDB00289;	;formula	C5H4N4O3
chebi:30671				dimethyl(phenyl)phosphine		[PMe2Ph]	Me2PPh	138.14670	C8H11P	CP(C)c1ccccc1	HASCQPSFPAKVEK-UHFFFAOYSA-N	dimethylphenylphosphine	dimethyl(phenyl)phosphane	InChI=1S/C8H11P/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3				cas	672-66-2;	;beilstein	742064;	;gmelin	3484;	;formula	C8H11P
chebi:99164				N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-methoxyacetamide		420.457	InChI=1S/C21H28N2O7/c1-27-12-19(25)22-13-2-3-17-15(8-13)16-9-14(29-18(11-24)21(16)30-17)10-20(26)23-4-6-28-7-5-23/h2-3,8,14,16,18,21,24H,4-7,9-12H2,1H3,(H,22,25)/t14-,16-,18-,21+/m1/s1	YLZXNIXKCHRFQK-OQBJRAFVSA-N	COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@@H]3CO)CC(=O)N4CCOCC4	C21H28N2O7				lincs	LSM-10543;	;formula	C21H28N2O7
chebi:113887				N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(3-pyridinyl)acetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)OC)O[C@@H]1CN(C)C(=O)CC4=CN=CC=C4)[C@H](C)CO	YLZPYRGVLPKCNQ-XMERXJNXSA-N	518.605	InChI=1S/C29H34N4O5/c1-19-16-33(20(2)18-34)29(36)25-13-23(22-7-9-24(37-4)10-8-22)15-31-28(25)38-26(19)17-32(3)27(35)12-21-6-5-11-30-14-21/h5-11,13-15,19-20,26,34H,12,16-18H2,1-4H3/t19-,20-,26-/m1/s1	C29H34N4O5				lincs	LSM-25319;	;formula	C29H34N4O5
chebi:122309				N-[(2S,3R,6S)-6-[2-[[cyclohexyl(oxo)methyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridinecarboxamide		389.489	InChI=1S/C21H31N3O4/c25-14-19-17(24-21(27)18-8-4-5-12-22-18)10-9-16(28-19)11-13-23-20(26)15-6-2-1-3-7-15/h4-5,8,12,15-17,19,25H,1-3,6-7,9-11,13-14H2,(H,23,26)(H,24,27)/t16-,17+,19+/m0/s1	VLQCPCSLOMVUJP-YQVWRLOYSA-N	C21H31N3O4	C1CCC(CC1)C(=O)NCC[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=CC=CC=N3				lincs	LSM-33752;	;formula	C21H31N3O4
chebi:2433				acrifoline		C16H23NO2	Acrifoline	[H][C@@]12CCCN3CCC=C4[C@H](C[C@H]1O)C(=O)[C@H](C)C[C@@]234	(15R)-5beta-hydroxy-15-methyllycopod-11-en-8-one	261.35936	NKDOONPOQHRNLY-DVAKLYJDSA-N	InChI=1S/C16H23NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h4,10-11,13-14,18H,2-3,5-9H2,1H3/t10-,11+,13-,14-,16-/m1/s1				kegg	C09850;	;formula	C16H23NO2;	;cas	664-24-4;	;reaxys	24826;	;knapsack	C00001930;	;pmid	19939421
chebi:106342				N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide		CCC(=O)N(C)C[C@@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC3=CC=CC=C3)[C@H](C)CO)C	InChI=1S/C26H32N2O5S/c1-5-26(30)27(4)17-24-19(2)16-28(20(3)18-29)34(31,32)25-14-13-22(15-23(25)33-24)12-11-21-9-7-6-8-10-21/h6-10,13-15,19-20,24,29H,5,16-18H2,1-4H3/t19-,20+,24+/m0/s1	C26H32N2O5S	484.610	RTCSRSPLRRSOHD-DCLXLUIPSA-N		chebi:35618		lincs	LSM-17702;	;formula	C26H32N2O5S
chebi:129701				[(1S)-7-methoxy-1',9-dimethyl-2-(4-methylphenyl)sulfonyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C26H33N3O4S	483.625	InChI=1S/C26H33N3O4S/c1-18-5-8-20(9-6-18)34(31,32)29-17-26(11-13-27(2)14-12-26)24-21-10-7-19(33-4)15-22(21)28(3)25(24)23(29)16-30/h5-10,15,23,30H,11-14,16-17H2,1-4H3/t23-/m1/s1	SVRMGLGOVLSVPJ-HSZRJFAPSA-N	CC1=CC=C(C=C1)S(=O)(=O)N2CC3(CCN(CC3)C)C4=C([C@H]2CO)N(C5=C4C=CC(=C5)OC)C				lincs	LSM-41252;	;formula	C26H33N3O4S
chebi:69941				rel-(1R,3E,7E,11S,12R)-14-Oxo-3,7,18-dolabellatriene		286.45160	InChI=1S/C20H30O/c1-14(2)17-13-19(21)20(5)12-11-16(4)8-6-7-15(3)9-10-18(17)20/h7,11,17-18H,1,6,8-10,12-13H2,2-5H3/b15-7+,16-11+/t17-,18-,20+/m0/s1	C20H30O	RNHJVFUOEQKJEA-OEMINUNOSA-N	[H][C@@]12CCC(C)=CCC\\C(C)=C\\C[C@@]1(C)C(=O)C[C@H]2C(C)=C				pmid	21190330;	;formula	C20H30O
chebi:84882				22-methyltetracosanoic acid		ROFGTBFWXLYRFY-UHFFFAOYSA-N	CCC(C)CCCCCCCCCCCCCCCCCCCCC(O)=O	22-methyllignoceric acid	C25H50O2	22-methyltetracosanoic acid	InChI=1S/C25H50O2/c1-3-24(2)22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25(26)27/h24H,3-23H2,1-2H3,(H,26,27)	382.66330		chebi:27283	chebi:39417	chebi:62499		reaxys	1728360;	;formula	C25H50O2
chebi:27596		chebi:21445	chebi:7067	chebi:19854		N(pros)-methyl-L-histidine		JDHILDINMRGULE-LURJTMIESA-N	3-Methylhistidine	Tau-methylhistidine	3-Methyl-L-histidine	3-methylhistidine	Cn1cncc1C[C@H](N)C(O)=O	N(pai)-Methyl-L-histidine	N(pros)-methyl-L-histidine	(2S)-2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid	C7H11N3O2	N-pros-Methyl-L-histidine	169.18126	InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1	1-Methylhistidine		chebi:84076	chebi:83822		beilstein	83651;	;pdbechem	MHS;	;kegg	C01152;	;hmdb	HMDB00479;	;gmelin	1568650;	;formula	C7H11N3O2;	;cas	368-16-1;	;reaxys	83651;	;pmid	22612948	24681531	24009031
chebi:98137				2-[(2S,4aR,12aS)-8-[(2-chlorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide		InChI=1S/C30H38ClN5O6/c1-35-25-9-8-21(18-28(37)32-11-4-12-36-13-15-40-16-14-36)42-27(25)19-41-26-10-7-20(17-22(26)29(35)38)33-30(39)34-24-6-3-2-5-23(24)31/h2-3,5-7,10,17,21,25,27H,4,8-9,11-16,18-19H2,1H3,(H,32,37)(H2,33,34,39)/t21-,25+,27+/m0/s1	600.107	MRBZRZGKCPBOJB-MAFNXUKGSA-N	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4Cl)CC(=O)NCCCN5CCOCC5	C30H38ClN5O6				lincs	LSM-9516;	;formula	C30H38ClN5O6
chebi:100802				LSM-12176		C29H33FN2O5S	QWRJLEHIBFFHOL-NOMHHCBYSA-N	540.648	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@@H](C)CO	InChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)25-13-7-6-12-24(25)23-11-5-4-10-22(23)19-37-27(20)17-31(3)38(35,36)28-15-9-8-14-26(28)30/h4-15,20-21,27,33H,16-19H2,1-3H3/t20-,21-,27+/m0/s1		chebi:35358		lincs	LSM-12176;	;formula	C29H33FN2O5S
chebi:31529				ecgonine methyl ester		C10H17NO3	199.24690	Methyl ecgonine	[H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(=O)OC)N2C	QIQNNBXHAYSQRY-UYXSQOIJSA-N	InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1	methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate	(1R,2R,3S,5S)-2-(methoxycarbonyl)tropan-3-ol		chebi:25248		beilstein	83529;	;pdbechem	ECG;	;kegg	C12448;	;formula	C10H17NO3;	;cas	7143-09-1;	;drugbank	DB04688;	;pmid	16472740	20052577	21046786	11469854	22018173	20077067	21885621;	;reaxys	83529
chebi:75030		chebi:6675		malvin		Malvidin-3,5-diglucoside	InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/p+1/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-/m1/s1	C29H35O17	CILLXFBAACIQNS-BTXJZROQSA-O	3-(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenium-5-yl beta-D-glucopyranoside	655.57800	Malvoside	COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O		chebi:22798		wikipedia	Malvin;	;agr	IND21634968	IND21634965	IND21634962	IND44599805;	;kegg	C08718;	;hmdb	HMDB38009;	;formula	C29H35O17;	;cas	16727-30-3;	;pmid	11087514	15708519;	;knapsack	C00002384;	;reaxys	1678476
chebi:46428				N-\{4-[4-(4-methylpiperazin-1-yl)-6-(5-methyl-2H-pyrazol-3-ylamino)pyrimidin-2-ylsulfanyl]phenyl\}cyclopropanecarboxamide		C23H28N8OS	464.58774	CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE	N-[4-({4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}sulfanyl)phenyl]cyclopropanecarboxamide		chebi:29347		pdbechem	VX6;	;formula	C23H28N8OS
chebi:111771				4,4,4-trifluoro-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		InChI=1S/C28H35F3N4O6/c1-17-14-35(18(2)16-36)26(38)22-13-20(32-25(37)11-12-28(29,30)31)7-10-23(22)41-24(17)15-34(3)27(39)33-19-5-8-21(40-4)9-6-19/h5-10,13,17-18,24,36H,11-12,14-16H2,1-4H3,(H,32,37)(H,33,39)/t17-,18-,24+/m0/s1	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO	C28H35F3N4O6	580.597	RKPQTFDXIVHBLJ-LLJLJFOGSA-N				lincs	LSM-23184;	;formula	C28H35F3N4O6
chebi:131582				8,12-diethyl-3-vinylbacteriochlorophyllide d		{3-[(3S,4S)-9-ethenyl-14,18-diethyl-4,8,13-trimethyl-20-oxophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium	570.965	InChI=1S/C34H36N4O3.Mg/c1-7-19-16(4)24-13-26-18(6)22(10-11-31(40)41)33(37-26)23-12-30(39)32-21(9-3)29(38-34(23)32)15-28-20(8-2)17(5)25(36-28)14-27(19)35-24;/h7,13-15,18,22H,1,8-12H2,2-6H3,(H3,35,36,37,38,39,40,41);/q;+2/p-2/t18-,22-;/m0./s1	C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC)C(=C2C)C=C	C34H34MgN4O3	MTAJKCVEQFETKU-COBSGTNCSA-L		chebi:25384		metacyc	CPD-18842;	;formula	C34H34MgN4O3
chebi:73526				Leu-Ala-Gly		InChI=1S/C11H21N3O4/c1-6(2)4-8(12)11(18)14-7(3)10(17)13-5-9(15)16/h6-8H,4-5,12H2,1-3H3,(H,13,17)(H,14,18)(H,15,16)/t7-,8-/m0/s1	LAG	L-leucyl-L-alanylglycine	CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(O)=O	259.30210	C11H21N3O4	L-Leu-L-Ala-Gly	L-A-G	WNGVUZWBXZKQES-YUMQZZPRSA-N		chebi:47923		formula	C11H21N3O4
chebi:79111				icos#1		7-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}heptanoic acid	InChI=1S/C22H29NO7/c1-14-19(30-21(27)16-13-23-17-9-6-5-8-15(16)17)12-18(24)22(29-14)28-11-7-3-2-4-10-20(25)26/h5-6,8-9,13-14,18-19,22-24H,2-4,7,10-12H2,1H3,(H,25,26)/t14-,18+,19+,22+/m0/s1	C22H29NO7	JPMANLDTTFCEPQ-XYHOUYMGSA-N	419.46820	7-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-heptanoic acid	C[C@@H]1O[C@@H](OCCCCCCC(O)=O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12		chebi:79024	chebi:25384		cas	1355681-32-1;	;smid	icos%231%0D;	;reaxys	22233440;	;formula	C22H29NO7;	;pmid	22239548
chebi:101233				N-[(2S,3S)-4-[benzenesulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-2-pyrazinecarboxamide		RULZJLKRRRCHIA-SQGPQFPESA-N	C21H30N4O5S	InChI=1S/C21H30N4O5S/c1-16(20(30-4)14-24(3)21(27)19-12-22-10-11-23-19)13-25(17(2)15-26)31(28,29)18-8-6-5-7-9-18/h5-12,16-17,20,26H,13-15H2,1-4H3/t16-,17+,20+/m0/s1	C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@@H](CN(C)C(=O)C2=NC=CN=C2)OC	450.554		chebi:35358		lincs	LSM-12601;	;formula	C21H30N4O5S
chebi:27455		chebi:27094		trichloroacetate		trichloroacetate anion	trichloroacetic acid, ion(1-)	YNJBWRMUSHSURL-UHFFFAOYSA-M	InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1	trichloroacetate(1-)	C2Cl3O2	2,2,2-trichloroacetate	162.37830	[O-]C(=O)C(Cl)(Cl)Cl	trichloroacetate		chebi:35757		um-bbd_compid	c0016;	;formula	C2Cl3O2;	;gmelin	200855;	;cas	14357-05-2;	;beilstein	3588433;	;metacyc	CPD-9675;	;reaxys	3588433
chebi:65195				alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-D-Glcp		C18H32O18S	LOICXAZTIVKGGX-OLAZETNGSA-N	alpha-L-fucopyranosyl-(1->2)-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	InChI=1S/C18H32O18S/c1-4-7(20)9(22)13(26)17(32-4)36-15-10(23)8(21)6(3-31-37(28,29)30)34-18(15)35-14-5(2-19)33-16(27)12(25)11(14)24/h4-27H,2-3H2,1H3,(H,28,29,30)/t4-,5+,6+,7+,8-,9+,10-,11+,12+,13-,14+,15+,16?,17-,18-/m0/s1	Fucalpha1-2[6OSO3]Galbeta1-4Glc	568.50100	alpha-L-fucosyl-(1->2)-6-O-sulfo-beta-D-galactosyl-(1->4)-D-glucose	alpha-L-Fuc-(1->2)-beta-D-Gal6S-(1->4)-D-Glc	6-deoxy-alpha-L-galactopyranosyl-(1->2)-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O		chebi:37909		pmid	19443021;	;formula	C18H32O18S
chebi:39402				ZXI 8901		C26H22BrF2NO4	CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccc(Br)cc2)c1)c1ccc(OC(F)F)cc1	InChI=1S/C26H22BrF2NO4/c1-16(2)24(17-6-10-21(11-7-17)33-26(28)29)25(31)34-23(15-30)18-4-3-5-22(14-18)32-20-12-8-19(27)9-13-20/h3-14,16,23-24,26H,1-2H3	flubrocythrinate	BUHNCQOJJZAOMJ-UHFFFAOYSA-N	[3-(4-bromophenoxy)phenyl](cyano)methyl 2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate	530.35803				formula	C26H22BrF2NO4
chebi:130634				(2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		465.629	InChI=1S/C28H39N3O3/c1-19-9-11-23(12-10-19)24-13-25-27(29-14-24)34-26(17-30(4)16-22-7-5-6-8-22)20(2)15-31(28(25)33)21(3)18-32/h9-14,20-22,26,32H,5-8,15-18H2,1-4H3/t20-,21-,26+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)CC4CCCC4)[C@H](C)CO	C28H39N3O3	HUDOXNPGJVTKHC-YPCDYVTLSA-N				lincs	LSM-42183;	;formula	C28H39N3O3
chebi:126260				(1R,5S)-7-[4-(2-methylphenyl)phenyl]-6-(3-pyridinylmethyl)-3,6-diazabicyclo[3.1.1]heptane		C24H25N3	InChI=1S/C24H25N3/c1-17-5-2-3-7-21(17)19-8-10-20(11-9-19)24-22-14-26-15-23(24)27(22)16-18-6-4-12-25-13-18/h2-13,22-24,26H,14-16H2,1H3/t22-,23+,24?	QODREXMGPLMOHL-VSGJHWFKSA-N	355.476	CC1=CC=CC=C1C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4CC5=CN=CC=C5				lincs	LSM-37826;	;formula	C24H25N3
chebi:110491				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]methanesulfonamide		CS(=O)(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)N4CCOCC4	InChI=1S/C19H26N2O7S/c1-29(24,25)20-12-2-3-16-14(8-12)15-9-13(27-17(11-22)19(15)28-16)10-18(23)21-4-6-26-7-5-21/h2-3,8,13,15,17,19-20,22H,4-7,9-11H2,1H3/t13-,15-,17-,19+/m0/s1	C19H26N2O7S	DXACVWBRXAONJE-YMFLFHJQSA-N	426.486		chebi:35358		lincs	LSM-21938;	;formula	C19H26N2O7S
chebi:29337				azanide		HYGWNUKOUCZBND-UHFFFAOYSA-N	[H][N-][H]	dihydridonitrate(1-)	16.02262	amide	NH2(-)	InChI=1S/H2N/h1H2/q-1	azanide	H2N				formula	H2N
chebi:73965				prostaglandin E2-UM		O[C@@H]1CC(=O)[C@H](CCC(O)=O)[C@H]1CCC(=O)CCCCC(O)=O	prostaglandin E-M	328.35760	PGE-M	Hdopnp	prostaglandin E2-M	ZJAZCYLYLVCSNH-JHJVBQTASA-N	prostaglandin E2 urinary metabolite	prostaglandin E2-Mum	Tetranor-PGEM	8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-6-oxooctanoic acid	PGE2UM	PGE2-UM	tetranor-prostaglandin EM	InChI=1S/C16H24O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-13,18H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,13-/m1/s1	11alpha-hydroxy-9,15-dioxo-2,3,4,5,20-pentanor-19-carboxyprostanoic acid	C16H24O7	PGEM	11alpha-hydroxy-2,3,4,5-tetranor-9,15-dioxoprostan-1,20-dioic acid	PGE-Mum		chebi:26347	chebi:3992	chebi:46640	chebi:36145	chebi:35681		cas	24769-56-0;	;lipid_maps_instance	LMFA03010032;	;reaxys	3004215;	;formula	C16H24O7;	;pmid	16996805	21706677	23531446	23636051	20416393
chebi:101251				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C27H32N2O6	COC1=CC=C(C=C1)CNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5	InChI=1S/C27H32N2O6/c1-33-19-8-5-16(6-9-19)14-28-25(31)13-20-12-22-21-11-18(29-27(32)17-3-2-4-17)7-10-23(21)35-26(22)24(15-30)34-20/h5-11,17,20,22,24,26,30H,2-4,12-15H2,1H3,(H,28,31)(H,29,32)/t20-,22+,24-,26-/m0/s1	480.554	QQFSWHWRRZLIPD-YXOQKGKWSA-N				lincs	LSM-12619;	;formula	C27H32N2O6
chebi:50271				(1R,2S,5S,6S)-2-(3-carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylic acid		(1R,2S,5S,6S)-5-[(1-carboxyethenyl)oxy]-2-(3-carboxypropanoyl)-6-hydroxycyclohex-3-ene-1-carboxylic acid	328.27144	O[C@@H]1[C@@H](OC(=C)C(O)=O)C=C[C@@H]([C@H]1C(O)=O)C(=O)CCC(O)=O	C14H16O9	XYCATPIYKOARSZ-OAIFWDMCSA-N	InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/t7-,9+,11-,12-/m1/s1	2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylic acid	SEPHCHC	5-enolpyruvoyl-6-hydroxy-2-succinyl-cyclohex-3-ene-1-carboxylic acid	5-Enolpyruvoyl-6-hydroxy-2-succinylcyclohex-3-ene-1-carboxylate		chebi:27093		beilstein	11278469;	;kegg	C16519;	;formula	C14H16O9
chebi:31147				9-Hydroxy-3,5,7,11,13,15,17,19-nonaoxo-docosanoyl-[acp]		CCCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*]	9-Hydroxy-3,5,7,11,13,15,17,19-nonaoxo-docosanoyl-[acp]	C22H27O10SR				kegg	C12365;	;formula	C22H27O10SR
chebi:67086				phosphatidylcholine O-44:2		PC O-44:2	GPCho(O-44:2)	883.73935	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	phosphatidylcholine(O-44:2)	PC(O-44:2)	C52H102NO7P		chebi:68489		formula	C52H102NO7P
chebi:61141				N,N-dihydroxy-L-valine		C5H11NO4	N,N-dihydroxy-L-valine	149.14510	InChI=1S/C5H11NO4/c1-3(2)4(5(7)8)6(9)10/h3-4,9-10H,1-2H3,(H,7,8)/t4-/m0/s1	CC(C)[C@H](N(O)O)C(O)=O	VWRMUTKBDQWLAX-BYPYZUCNSA-N		chebi:50766		formula	C5H11NO4
chebi:108235				3-(acetyloxymethyl)-7-[[3-(4-chloro-3,5-dimethyl-1-pyrazolyl)-2-methyl-1-oxopropyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		GLWRNZFZGQSOCS-UHFFFAOYSA-N	470.929	InChI=1S/C19H23ClN4O6S/c1-8(5-23-10(3)13(20)9(2)22-23)16(26)21-14-17(27)24-15(19(28)29)12(6-30-11(4)25)7-31-18(14)24/h8,14,18H,5-7H2,1-4H3,(H,21,26)(H,28,29)	CC1=C(C(=NN1CC(C)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)C)C(=O)O)C)Cl	C19H23ClN4O6S		chebi:23066		lincs	LSM-19612;	;formula	C19H23ClN4O6S
chebi:128324				1-[(1R)-1'-benzoyl-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-2-cyclopropylethanone		487.591	InChI=1S/C29H33N3O4/c1-36-21-9-10-22-23(16-21)30-27-24(17-33)32(25(34)15-19-7-8-19)18-29(26(22)27)11-13-31(14-12-29)28(35)20-5-3-2-4-6-20/h2-6,9-10,16,19,24,30,33H,7-8,11-15,17-18H2,1H3/t24-/m0/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)C(=O)C5=CC=CC=C5)C(=O)CC6CC6)CO	SWZMFCRECUHGPQ-DEOSSOPVSA-N	C29H33N3O4				lincs	LSM-39879;	;formula	C29H33N3O4
chebi:61740				alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-alpha-L-Rhap		6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranose	C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O	602.58010	alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-rhamnopyranose	alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnosyl-(1->3)-alpha-L-rhamnosyl-(1->2)-alpha-L-rhamnose	alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->2)-alpha-L-Rha	C24H42O17	InChI=1S/C24H42O17/c1-5-10(26)14(30)19(21(34)35-5)40-23-17(33)18(12(28)8(4)37-23)39-24-20(15(31)11(27)7(3)38-24)41-22-16(32)13(29)9(25)6(2)36-22/h5-34H,1-4H3/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-/m0/s1	IRIIWEGKAGJFAT-DEYYSOJESA-N				pmid	2579417;	;formula	C24H42O17
chebi:64465				demethylkotanin		InChI=1S/C23H20O8/c1-10-6-12(24)20(22-18(10)14(28-4)8-16(25)30-22)21-13(27-3)7-11(2)19-15(29-5)9-17(26)31-23(19)21/h6-9,24H,1-5H3	C23H20O8	COc1cc(C)c2c(OC)cc(=O)oc2c1-c1c(O)cc(C)c2c(OC)cc(=O)oc12	desmethylkotanin	7-hydroxy-4,4',7'-trimethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione	424.40010	WNAATGJTLYDMRY-UHFFFAOYSA-N				pmid	5551701	17315249;	;formula	C23H20O8;	;reaxys	1411948
chebi:69139				aignopsanoic acid B		InChI=1S/C15H24O4/c1-9-5-4-7-15(3)12(17)10(11(16)13(18)19)6-8-14(9,15)2/h9-11,16H,4-8H2,1-3H3,(H,18,19)/t9-,10-,11?,14+,15+/m0/s1	IAEQYZWSXCQPFB-CMZIHQLMSA-N	C15H24O4	268.34870	[H][C@]1(CC[C@]2(C)[C@@H](C)CCC[C@]2(C)C1=O)C(O)C(O)=O		chebi:23482		pmid	22129061;	;formula	C15H24O4
chebi:100249				(2R,3S,4S)-2-cyano-3-[4-(2-fluorophenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide		C21H22FN3O2	CCCNC(=O)N1[C@@H]([C@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CC=CC=C3F)CO	InChI=1S/C21H22FN3O2/c1-2-11-24-21(27)25-18(12-23)20(19(25)13-26)15-9-7-14(8-10-15)16-5-3-4-6-17(16)22/h3-10,18-20,26H,2,11,13H2,1H3,(H,24,27)/t18-,19+,20-/m0/s1	367.417	NYKFFZXKZNVNOG-ZCNNSNEGSA-N				lincs	LSM-11624;	;formula	C21H22FN3O2
chebi:131021				1-[(1S,2aS,8bS)-2-[(2-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-methoxyethanone		FNVQGPHQAOFVNP-GGPKGHCWSA-N	384.402	COCC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C3=CC=CC=C3F)CO)C4=CC=CC=C41	C21H21FN2O4	InChI=1S/C21H21FN2O4/c1-28-12-19(26)23-10-17-20(14-7-3-5-9-16(14)23)18(11-25)24(17)21(27)13-6-2-4-8-15(13)22/h2-9,17-18,20,25H,10-12H2,1H3/t17-,18-,20+/m1/s1				lincs	LSM-42569;	;formula	C21H21FN2O4
chebi:133584				thioproline zwitterion		C(C1[NH2+]CSC1)(=O)[O-]	1,3-thiazolidin-3-ium-4-carboxylate	InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)	DZLNHFMRPBPULJ-UHFFFAOYSA-N	thiaproline zwitterion	133.170	C4H7NO2S		chebi:78608		formula	C4H7NO2S
chebi:127207				(6S,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C29H33N3O4/c1-36-24-11-5-10-23(16-24)30-29(35)31-17-25-28(26(19-33)32(25)27(34)18-31)22-14-12-21(13-15-22)9-4-8-20-6-2-3-7-20/h5,10-16,20,25-26,28,33H,2-3,6-8,17-19H2,1H3,(H,30,35)/t25-,26+,28+/m1/s1	487.591	GTCWMVFGOIOCEG-PBWSGDRGSA-N	C29H33N3O4	COC1=CC=CC(=C1)NC(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5				lincs	LSM-38767;	;formula	C29H33N3O4
chebi:107235				N-ethyl-3-(1H-indol-3-yl)-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]propanamide		MOIWLMPQAQDYKT-UHFFFAOYSA-N	369.482	InChI=1S/C20H23N3O2S/c1-2-23(14-19(24)22-13-16-6-5-11-26-16)20(25)10-9-15-12-21-18-8-4-3-7-17(15)18/h3-8,11-12,21H,2,9-10,13-14H2,1H3,(H,22,24)	C20H23N3O2S	CCN(CC(=O)NCC1=CC=CS1)C(=O)CCC2=CNC3=CC=CC=C32				lincs	LSM-18589;	;formula	C20H23N3O2S
chebi:86319				25-hydroxyvitamin D2		C[C@H](\\C=C\\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C	InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,28-/m1/s1	(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraene-3,25-diol	ercalcidiol	C28H44O2	25-Hydroxycalciferol	412.64780	25-hydroxyvitamin D2	25-hydroxyergocalciferol	KJKIIUAXZGLUND-ICCVIKJNSA-N	9,10-secoergosta-5,7,10(19),22-tetraene-3beta,25-diol				hmdb	HMDB01438;	;formula	C28H44O2;	;lipid_maps_instance	LMST03010030;	;cas	21343-40-8;	;pmid	15465040	26054580	26059899	25403087	25967149	25845705	25125396	25587834	26025465	25575651	25729734	25211403;	;reaxys	4716773
chebi:2947				azatadine maleate		SGHXFFAHXTZRQM-SPIKMXEPSA-N	522.54640	C28H30N2O8	Azatadine dimaleate	InChI=1S/C20H22N2.2C4H4O4/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19;2*5-3(6)1-2-4(7)8/h2-7,12H,8-11,13-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-	6,11-Dihydro-11-(1-methyl-4-piperidylidene)5H-benzo(5,6)cyclohepta(1,2-b)pyridine dimaleate	C20H22N2.(C4H4O4)2	OC(=O)\\C=C/C(O)=O.OC(=O)\\C=C/C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2cccnc12	11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine di[(2Z)-but-2-enedioate]				cas	3978-86-7;	;beilstein	6465045;	;kegg	D00662;	;formula	C20H22N2.(C4H4O4)2	C28H30N2O8;	;drugbank	DB00719
chebi:17577		chebi:12733	chebi:22013	chebi:8930		S(8)-(2-methylpropanoyl)dihydrolipoamide		S-(8-amino-8-oxo-3-sulfanyloctyl) 2-methylpropanethioate	UEFURMXXHJCLJP-UHFFFAOYSA-N	277.44856	S-(2-Methylpropionyl)-dihydrolipoamide	C12H23NO2S2	CC(C)C(=O)SCCC(S)CCCCC(N)=O	InChI=1S/C12H23NO2S2/c1-9(2)12(15)17-8-7-10(16)5-3-4-6-11(13)14/h9-10,16H,3-8H2,1-2H3,(H2,13,14)	S-(2-Methylpropanoyl)-dihydrolipoamide		chebi:23750		kegg	C04424;	;formula	C12H23NO2S2
chebi:47933				D-glucopyranosyl-(1->4)-D-mannopyranose		C12H22O11	4-O-D-glucopyranosyl-D-mannopyranose	GUBGYTABKSRVRQ-BCCCUVNOSA-N	342.29648	D-glucopyranosyl-(1->4)-D-mannopyranose	OC[C@H]1OC(O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11?,12?/m1/s1		chebi:47932		formula	C12H22O11
chebi:46117		chebi:46113	chebi:36637		1H-benzimidazole-2-carboxylic acid		162.14552	C8H6N2O2	InChI=1S/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)	OC(=O)c1nc2ccccc2[nH]1	RHXSYTACTOMVLJ-UHFFFAOYSA-N	1H-benzimidazole-2-carboxylic acid		chebi:35688		beilstein	131792;	;drugbank	DB03028;	;pdbechem	TRM;	;gmelin	364595;	;formula	162.14552	C8H6N2O2
chebi:96356				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-(4-methyl-1-piperazinyl)benzamide		C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)C3=CC=C(C=C3)N4CCN(CC4)C)N=N2)[C@H](C)CO	OIASBGFOQSUHIL-VRUMLPLGSA-N	C28H43N7O4	541.687	InChI=1S/C28H43N7O4/c1-21-16-35(22(2)19-36)27(37)6-5-11-34-17-24(29-30-34)20-39-26(21)18-32(4)28(38)23-7-9-25(10-8-23)33-14-12-31(3)13-15-33/h7-10,17,21-22,26,36H,5-6,11-16,18-20H2,1-4H3/t21-,22+,26-/m0/s1		chebi:24995		lincs	LSM-7735;	;formula	C28H43N7O4
chebi:30943		chebi:46313		tyvelose		Tyv	InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m1/s1	C6H12O4	[H]C([H])([C@]([H])(O)C=O)[C@]([H])(O)[C@@]([H])(C)O	3,6-dideoxy-D-mannose	148.15708	GNTQICZXQYZQNE-SRQIZXRXSA-N	3,6-dideoxy-D-arabino-hexose		chebi:33983		cas	5658-12-8;	;drugbank	DB04028;	;formula	C6H12O4
chebi:86498				hydroxylysine		162.18700	C6H14N2O3		chebi:24662		formula	C6H14N2O3
chebi:83731				(S)-myclobutanil		(2S)-2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile	InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3/t15-/m1/s1	C15H17ClN4	(S)-(-)-myclobutanil	(-)-myclobutanil	CCCC[C@](Cn1cncn1)(C#N)c1ccc(Cl)cc1	288.77500	HZJKXKUJVSEEFU-OAHLLOKOSA-N		chebi:83729		pmid	21967215	24014248	25043148	22288843	23939881;	;formula	C15H17ClN4;	;reaxys	9059355
chebi:112518				3-(2,4-dimethoxyphenyl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)[C@H](C)CO	518.607	InChI=1S/C25H38N6O6/c1-17-13-30(18(2)15-32)24(33)7-6-10-31-19(12-26-28-31)16-37-23(17)14-29(3)25(34)27-21-9-8-20(35-4)11-22(21)36-5/h8-9,11-12,17-18,23,32H,6-7,10,13-16H2,1-5H3,(H,27,34)/t17-,18-,23+/m1/s1	C25H38N6O6	BYLZCNPQXPGOCE-PNCHPQGNSA-N		chebi:24995		lincs	LSM-23928;	;formula	C25H38N6O6
chebi:17152		chebi:8125	chebi:14798	chebi:26026		phosphatidyldi-N-methylethanolamine_tomerge		Phosphatidyl-N-dimethylethanolamine	C9H16NO8PR2	CN(C)CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O	phosphatidyldi-N-methylethanolamines	297.199	phosphatidyl-N-dimethylethanolamine		chebi:16038		kegg	C04308;	;formula	C9H16NO8PR2
chebi:9914				Ustiloxin		CC[C@@]1(C)Oc2cc([C@@H](O)[C@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(O)=O)c(cc2O)[S@](=O)C[C@@H](O)C[C@H](N)C(O)=O	C28H43N5O12S	673.735	InChI=1S/C28H43N5O12S/c1-6-28(4)23(26(41)31-10-19(36)37)33-24(39)20(12(2)3)32-25(40)21(30-5)22(38)14-8-17(45-28)16(35)9-18(14)46(44)11-13(34)7-15(29)27(42)43/h8-9,12-13,15,20-23,30,34-35,38H,6-7,10-11,29H2,1-5H3,(H,31,41)(H,32,40)(H,33,39)(H,36,37)(H,42,43)/t13-,15-,20-,21-,22+,23+,28+,46+/m0/s1	Ustiloxin A	QRLBQXQEGMBXFM-JHIHKWCFSA-N	Ustiloxin		chebi:23449		cas	143557-93-1;	;kegg	C08442;	;knapsack	C00016646;	;formula	C28H43N5O12S
chebi:70653				(2S,3S)-3,5,7-trihydroxy-6,8-dimethylflavanone		InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3/t15-,17+/m1/s1	HDEMWSJTNCFIGR-WBVHZDCISA-N	(2S,3S)-3,5,7-trihydroxy-6,8-dimethyl-2-phenyl-2,3-dihydro-4H-chromen-4-one	Cc1c(O)c(C)c2O[C@H]([C@H](O)C(=O)c2c1O)c1ccccc1	(2S,3S)-2,3-trans-5,7-dihydroxy-6,8-dimethyldihydroflavonol	C17H16O5	300.30590		chebi:38739	chebi:48039		pmid	20886838;	;formula	C17H16O5
chebi:42606		chebi:42604	chebi:10267		alpha-D-quinovopyranose		InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6+/m1/s1	Quinovose	6-deoxy-alpha-D-glucopyranose	D-Epifucose	SHZGCJCMOBCMKK-DVKNGEFBSA-N	D-Quinovose	Isorhamnose	alpha-D-Quinovopyranose	Isorhodeose	D-Glucomethylose	D-Chinovose	164.15648	C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	C6H12O5		chebi:28140		pdbechem	G6D;	;kegg	C08352	C02522;	;formula	C6H12O5	164.15648;	;cas	7658-08-4;	;drugbank	DB03773;	;metacyc	CPD-10543;	;knapsack	C00001128
chebi:111670				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide		561.630	C30H35N5O6	YPMOLAXPZMKSMS-UNVFRBQDSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	InChI=1S/C30H35N5O6/c1-19-16-35(20(2)18-36)29(38)24-6-5-7-25(33-28(37)21-12-14-31-15-13-21)27(24)41-26(19)17-34(3)30(39)32-22-8-10-23(40-4)11-9-22/h5-15,19-20,26,36H,16-18H2,1-4H3,(H,32,39)(H,33,37)/t19-,20+,26-/m0/s1				lincs	LSM-23084;	;formula	C30H35N5O6
chebi:23758				dihydrophaseic acid 4-O-beta-D-glucoside		(2Z,4E)-5-[(1R,3S,5R,8S)-3-(beta-D-glucopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid	C21H32O10	UHHVHDDICOEBTQ-WTZDRGJSSA-N	CC(\\C=C\\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\\C(O)=O	444.47278	InChI=1S/C21H32O10/c1-11(6-14(23)24)4-5-21(28)19(2)7-12(8-20(21,3)29-10-19)30-18-17(27)16(26)15(25)13(9-22)31-18/h4-6,12-13,15-18,22,25-28H,7-10H2,1-3H3,(H,23,24)/b5-4+,11-6-/t12-,13+,15+,16-,17+,18+,19+,20+,21-/m0/s1		chebi:22798		beilstein	6896853;	;formula	C21H32O10
chebi:52067				mezlocillin sodium		C21H24N5O8S2.Na	561.56400	[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C([O-])=O	sodium 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate	sodium 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate	sodium (2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	GTGQRSIMEUWHPA-ZBJAFUORSA-M	InChI=1S/C21H25N5O8S2.Na/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34;/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30);/q;+1/p-1/t12-,13-,14+,17-;/m1./s1	C21H24N5NaO8S2				cas	59798-30-0;	;beilstein	6051016;	;kegg	D05022;	;formula	C21H24N5NaO8S2	C21H24N5O8S2.Na
chebi:63598		chebi:6440		levofloxacin		levofloxacinum	C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O	(-)-Ofloxacin	(S)-(-)-9-fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzooxazine-6-carboxylic acid	(3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid	Ofloxacin S-(-)-form	(S)-Ofloxacin	361.36750	C18H20FN3O4	L-Ofloxacin	InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1	(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid	levofloxacine	(3S)-(-)-9-fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzoxazine-6-carboxylic acid	levofloxacin	levofloxacino	GSDSWSVVBLHKDQ-JTQLQIEISA-N		chebi:7731		wikipedia	Levofloxacin;	;lincs	LSM-5270;	;kegg	D08120	C07660;	;hmdb	HMDB01929;	;formula	361.36750	C18H20FN3O4;	;cas	100986-85-4;	;drugbank	DB01137;	;pmid	21974858	21965436	22088660	22221614	21075586;	;reaxys	5385660
chebi:78617				L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-alpha-Kdo		L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-alpha-Kdo	OC[C@H](O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@@H]3[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	622.52510	InChI=1S/C22H38O20/c23-2-6(27)14-10(31)9(30)11(32)19(38-14)41-18-12(33)15(7(28)3-24)39-20(13(18)34)40-16-5(26)1-22(37,21(35)36)42-17(16)8(29)4-25/h5-20,23-34,37H,1-4H2,(H,35,36)/t5-,6+,7+,8-,9+,10+,11+,12-,13+,14-,15-,16-,17-,18+,19-,20-,22-/m1/s1	L-glycero-alpha-D-manno-heptosyl-(1->3)-L-glycero-alpha-D-manno-heptosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulosonic acid	L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid	KILMMTFBIAITLX-RKYQZPJPSA-N	C22H38O20	3-deoxy-5-O-(3-O-glycero-alpha-D-manno-heptopyranosyl-L-glycero-alpha-D-manno-heptopyranosyl)-D-manno-2-octulopyranosonic acid				pmid	24479563	1804536;	;formula	C22H38O20;	;reaxys	4898097
chebi:112796				N-(3,4-dimethyl-5-isoxazolyl)-4-[[3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide		CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC=CC(=O)C3=CC=C(C=C3)F	415.440	YVTROUKQHMBWRO-UHFFFAOYSA-N	C20H18FN3O4S	InChI=1S/C20H18FN3O4S/c1-13-14(2)23-28-20(13)24-29(26,27)18-9-7-17(8-10-18)22-12-11-19(25)15-3-5-16(21)6-4-15/h3-12,22,24H,1-2H3		chebi:35358		lincs	LSM-24206;	;formula	C20H18FN3O4S
chebi:77811				1-acyl-2-hexadecenoyl-sn-glycero-3-phosphate(2-)		1-acyl-2-hexadecenoyl-sn-phosphatidate(2-)	[O-]P([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O	C20H34O8PR	1-acyl-2-hexadecenoyl-sn-glycero-3-phosphate		chebi:58608		formula	C20H34O8PR
chebi:45594				1-(4-azido-2-nitrophenyl)amino-3-(1-oxyl-2,2,5,5-pyrrolidin-3-ylcarbonylamino)propan-2-yl diphosphate		(1S)-2-[(4-azido-2-nitrophenyl)amino]-1-[({[(3R)-1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl]carbonyl}amino)methyl]ethyl trihydrogen diphosphate	581.41096	[H]ON1C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C(=O)N([H])C([H])([H])[C@@]([H])(O[P@@](=O)(O[H])OP(=O)(O[H])O[H])C([H])([H])N([H])c2c([H])c([H])c(N=[N+]=[N-])c([H])c2[N+]([O-])=O)C1(C([H])([H])[H])C([H])([H])[H]	C18H29N7O11P2	InChI=1S/C18H29N7O11P2/c1-17(2)8-13(18(3,4)25(17)29)16(26)21-10-12(35-38(33,34)36-37(30,31)32)9-20-14-6-5-11(22-23-19)7-15(14)24(27)28/h5-7,12-13,20,29H,8-10H2,1-4H3,(H,21,26)(H,33,34)(H2,30,31,32)/t12-,13-/m0/s1	HZRFLJTVCVQAIS-STQMWFEESA-N		chebi:46770		pdbechem	SLN;	;formula	C18H29N7O11P2
chebi:17244		chebi:924	chebi:11445	chebi:19365		5,6-dihydroquinoline-2,5,6-triol		2,5,6-Trihydroxy-5,6-dihydroquinoline	InChI=1S/C9H9NO3/c11-7-3-2-6-5(9(7)13)1-4-8(12)10-6/h1-4,7,9,11,13H,(H,10,12)	C9H9NO3	HPQLNKXDNOVXAK-UHFFFAOYSA-N	OC1C=Cc2nc(O)ccc2C1O	5,6-dihydroquinoline-2,5,6-triol	179.17270				kegg	C06339;	;formula	C9H9NO3
chebi:76176				2-hydroxy fatty acid anion		2-hydroxy fatty acid	2-OH-fatty acid anions	2-hydroxy fatty acid anions	C2H2O3R	2-OH-fatty acid anion	OC([*])C([O-])=O		chebi:59835	chebi:58896		formula	C2H2O3R
chebi:16652		chebi:11172	chebi:18931	chebi:537		1,4-diguanidinobutane		1,4-Diguanidinobutane	NC(=N)NCCCCNC(N)=N	Arcaine	Tetramethylenediguanide	C6H16N6	N,N'''-1,4-Butanediylbisguanidine	HGMDNMBBCKDWTQ-UHFFFAOYSA-N	172.23168	1,1'-(butane-1,4-diyl)diguanidine	InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)				cas	544-05-8;	;lincs	LSM-6692;	;kegg	C03047;	;formula	C6H16N6
chebi:111044				4-chloro-N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		596.180	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C	C29H42ClN3O6S	GOBHPVUGCFRQAG-BUUPBASBSA-N	InChI=1S/C29H42ClN3O6S/c1-20-17-33(21(2)19-34)29(35)26-16-24(31-40(36,37)25-12-9-23(30)10-13-25)11-14-27(26)39-22(3)8-6-7-15-38-28(20)18-32(4)5/h9-14,16,20-22,28,31,34H,6-8,15,17-19H2,1-5H3/t20-,21+,22-,28-/m1/s1		chebi:24995		lincs	LSM-22487;	;formula	C29H42ClN3O6S
chebi:115575				3-(carbamothioylhydrazinylidene)-N-(3,4-dichlorophenyl)butanamide		C11H12Cl2N4OS	InChI=1S/C11H12Cl2N4OS/c1-6(16-17-11(14)19)4-10(18)15-7-2-3-8(12)9(13)5-7/h2-3,5H,4H2,1H3,(H,15,18)(H3,14,17,19)	CC(=NNC(=S)N)CC(=O)NC1=CC(=C(C=C1)Cl)Cl	XCICCEPDNVVCFU-UHFFFAOYSA-N	319.212		chebi:13248		lincs	LSM-27032;	;formula	C11H12Cl2N4OS
chebi:3492				cefonicid sodium		C18H16N6O8S3.2Na	586.53000	NAXFZVGOZUWLEP-RFXDPDBWSA-L	InChI=1S/C18H18N6O8S3.2Na/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32;;/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32);;/q;2*+1/p-2/t11-,13-,16-;;/m1../s1	Cefonicid sodium	cefonicid disodium	[Na+].[Na+].[H][C@]12SCC(CSc3nnnn3CS([O-])(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O	C18H16N6Na2O8S3				cas	61270-78-8;	;kegg	D00912	C08105;	;formula	C18H16N6Na2O8S3	C18H16N6O8S3.2Na
chebi:66771				polyketomycin		OWRCRVABZYJUES-FLJLGRLJSA-N	C44H48O18	[H][C@@]1(CC[C@]([H])(O[C@H]2C[C@@](C)(O)[C@H](OC(=O)c3c(C)ccc(C)c3O)[C@H](C)O2)[C@@H](C)O1)O[C@@H]1C(=O)\\C(=C(\\C)O)C(=O)[C@@]2(O)C(=O)c3c(O)c4C(=O)C=C(OC)C(=O)c4c(C)c3C[C@@]12O	864.84110	(2R,3S,6S)-2-methyl-6-{[(1S,3E,4aS,12aR)-4a,6,12a-trihydroxy-3-(1-hydroxyethylidene)-9-methoxy-11-methyl-2,4,5,7,10-pentaoxo-1,2,3,4,4a,5,7,10,12,12a-decahydrotetracen-1-yl]oxy}tetrahydro-2H-pyran-3-yl 2,6-dideoxy-4-O-(2-hydroxy-3,6-dimethylbenzoyl)-3-C-methyl-alpha-L-xylo-hexopyranoside	InChI=1S/C44H48O18/c1-16-9-10-17(2)33(47)28(16)41(53)62-39-21(6)59-27(15-42(39,7)54)60-24-11-12-26(58-20(24)5)61-40-36(50)30(19(4)45)37(51)44(56)38(52)31-22(14-43(40,44)55)18(3)29-32(35(31)49)23(46)13-25(57-8)34(29)48/h9-10,13,20-21,24,26-27,39-40,45,47,49,54-56H,11-12,14-15H2,1-8H3/b30-19+/t20-,21+,24+,26+,27+,39-,40-,42-,43-,44-/m1/s1		chebi:36054	chebi:33823	chebi:25830		cas	200625-47-4;	;pmid	9531984	19266534	9531983	10344562;	;formula	C44H48O18;	;reaxys	8184047
chebi:65352				achromobactin free acid		JIVPNYWQBCSFIL-MAVSXWESSA-N	591.47620	OC(=O)C(CCNC(=O)C[C@@](O)(CC(=O)OCCN1C(=O)CCC1(O)C(O)=O)C(O)=O)N1C(=O)CCC1(O)C(O)=O	C22H29N3O16	InChI=1S/C22H29N3O16/c26-12(23-6-3-11(16(30)31)25-14(28)2-5-22(25,40)19(36)37)9-20(38,17(32)33)10-15(29)41-8-7-24-13(27)1-4-21(24,39)18(34)35/h11,38-40H,1-10H2,(H,23,26)(H,30,31)(H,32,33)(H,34,35)(H,36,37)/t11?,20-,21?,22?/m1/s1		chebi:35742		pmid	19482931;	;formula	C22H29N3O16
chebi:65448				ascidiathiazone A		HNRNJVWZIQOLOL-UHFFFAOYSA-N	OC(=O)c1ccc2C(=O)C3=C(NCCS3(=O)=O)C(=O)c2n1	C12H8N2O6S	308.26700	2H-pyrido[2,3-g][1,4]benzothiazine-5,10-dione, 3,4-dihydro-1,1-dioxo-7-carboxylic acid	5,10-dioxo-3,4,5,10-tetrahydro-2H-[1,4]thiazino[2,3-g]quinoline-7-carboxylic acid 1,1-dioxide	InChI=1S/C12H8N2O6S/c15-9-5-1-2-6(12(17)18)14-7(5)10(16)8-11(9)21(19,20)4-3-13-8/h1-2,13H,3-4H2,(H,17,18)		chebi:25830	chebi:25384		chemspider	9848678;	;pmid	17497807;	;formula	C12H8N2O6S;	;reaxys	11195368
chebi:50140				methadone hydrochloride		FJQXCDYVZAHXNS-UHFFFAOYSA-N	(+-)-methadone hydrochloride	Phenadone hydrochloride	Dolophine hydrochloride	Heptadon	345.90586	Adolan	DL-Methadone hydrochloride	6-(dimethylamino)-4,4-diphenylheptan-3-one hydrochloride	Physeptone	C21H27NO.HCl	C21H28ClNO	Cl.CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1	Algolysin	InChI=1S/C21H27NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H				beilstein	3919789;	;cas	1095-90-5;	;kegg	D02102;	;formula	C21H27NO.HCl	C21H28ClNO
chebi:24697				hydroxyflavanone		hydroxyflavanones	hydroxyflavanone		chebi:28863		formula	
chebi:99807				(2S,3S,4S)-4-(hydroxymethyl)-3-[4-(3-methoxyphenyl)phenyl]-1-(1-oxo-2-pyridin-4-ylethyl)-2-azetidinecarbonitrile		C25H23N3O3	413.469	COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)CC4=CC=NC=C4)CO	QYAAHEQVWPVPBC-OYRHQHFDSA-N	InChI=1S/C25H23N3O3/c1-31-21-4-2-3-20(14-21)18-5-7-19(8-6-18)25-22(15-26)28(23(25)16-29)24(30)13-17-9-11-27-12-10-17/h2-12,14,22-23,25,29H,13,16H2,1H3/t22-,23-,25+/m1/s1				lincs	LSM-11186;	;formula	C25H23N3O3
chebi:17719		chebi:12375	chebi:22797	chebi:10399	chebi:41041		beta-D-glucose 6-phosphate		O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O	6-H2PO3Glcbeta	BETA-D-GLUCOSE-6-PHOSPHATE	beta-D-Glucose 6-phosphic acid	beta-D-glucopyranose 6-(dihydrogen phosphate)	InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1	beta-D-Glucose 6-phosphate	beta-D-glucose 6-(dihydrogen phosphate)	6-O-phosphono-beta-D-glucopyranose	260.13578	C6H13O9P	NBSCHQHZLSJFNQ-VFUOTHLCSA-N		chebi:4170		pmid	19443021;	;pdbechem	BG6;	;kegg	C01172;	;hmdb	HMDB03498;	;formula	C6H13O9P;	;beilstein	1914853;	;drugbank	DB04122;	;metacyc	GLC-6-P;	;reaxys	1914853
chebi:24814				indole-3-methanol		147.17390	3-indolylcarbinol	OCc1c[nH]c2ccccc12	1H-indol-3-ylmethanol	indole-3-methanol	IVYPNXXAYMYVSP-UHFFFAOYSA-N	3-hydroxymethylindole	C9H9NO	InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2	indole-3-carbinol		chebi:38467		wikipedia	Indole-3-carbinol;	;cas	700-06-1;	;lincs	LSM-2011;	;hmdb	HMDB05785;	;gmelin	1603301;	;formula	C9H9NO;	;beilstein	121323;	;pmid	24200994	24488207	23800833	16634522	11755234	24357105	19064917;	;reaxys	121323
chebi:73234				1-hexadecanoyl-2-[(9Z)-octadec-9-enoyl]-sn-glycero-3-phospho-(1'-sn-glycerol)		GPG(16:0/18:1)	1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol	Phosphatidylglycerol(34:1)	749.00710	Phosphatidylglycerol(16:0/18:1omega9)	C40H77O10P	PG(16:0/18:1)	GPG(34:1)	PG(16:0/18:1omega9)	InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17-/t37-,38+/m0/s1	PG(16:0/18:1(9Z))	1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol	PG(34:1)	C16:0/18:1 PG	PAZGBAOHGQRCBP-HGWHEPCSSA-N	Phosphatidylglycerol(16:0/18:1)	(19R,25S)-22,25,26-trihydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda(5)-phosphahexacosan-19-yl (9Z)-octadec-9-enoate	16:0/18:1 PG	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC	GPG(16:0/18:1omega9)	1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol		chebi:64961		kegg	C13883;	;hmdb	HMDB10574;	;formula	C40H77O10P;	;lipid_maps_instance	LMGP04010987;	;pmid	23307809;	;reaxys	11232168
chebi:119859				N-[[4-(diethylamino)phenyl]methylideneamino]carbamic acid tert-butyl ester		CCN(CC)C1=CC=C(C=C1)C=NNC(=O)OC(C)(C)C	C16H25N3O2	291.389	REVNKPWSAVELMP-UHFFFAOYSA-N	InChI=1S/C16H25N3O2/c1-6-19(7-2)14-10-8-13(9-11-14)12-17-18-15(20)21-16(3,4)5/h8-12H,6-7H2,1-5H3,(H,18,20)		chebi:23665		lincs	LSM-31303;	;formula	C16H25N3O2
chebi:108979				N'-(1,3-benzodioxol-5-ylmethylideneamino)carbamimidothioic acid methyl ester		CSC(=NN=CC1=CC2=C(C=C1)OCO2)N	237.280	InChI=1S/C10H11N3O2S/c1-16-10(11)13-12-5-7-2-3-8-9(4-7)15-6-14-8/h2-5H,6H2,1H3,(H2,11,13)	IXDXBXANPHFKBD-UHFFFAOYSA-N	C10H11N3O2S				lincs	LSM-20377;	;formula	C10H11N3O2S
chebi:100420				1-(2-fluorophenyl)-3-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea		ZHYLMLAAZLDJNG-OLMNPRSZSA-N	C20H27FN4O4	CN1CCN(CC1)C(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)NC3=CC=CC=C3F	406.452	InChI=1S/C20H27FN4O4/c1-24-8-10-25(11-9-24)19(27)12-14-6-7-17(18(13-26)29-14)23-20(28)22-16-5-3-2-4-15(16)21/h2-7,14,17-18,26H,8-13H2,1H3,(H2,22,23,28)/t14-,17-,18+/m1/s1				lincs	LSM-11795;	;formula	C20H27FN4O4
chebi:82426				CI Acid Orange 20		C16H11N2NaO4S	AZLXCBPKSXFMET-ZAGWXBKKSA-M	InChI=1S/C16H12N2O4S.Na/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;	C.I. Acid Orange 20	350.32400	[Na+].Oc1ccc(\\N=N\\c2ccc(cc2)S([O-])(=O)=O)c2ccccc12				cas	523-44-4;	;kegg	C19371;	;formula	C16H11N2NaO4S
chebi:67882				rel-(2R/S,4S,5S)-4-ethyl-5-methyl-2-(1-methylethyl)-1,3-dioxolane		JCMYCHKAJWEBQB-JVIMKECRSA-N	InChI=1S/C9H18O2/c1-5-8-7(4)10-9(11-8)6(2)3/h6-9H,5H2,1-4H3/t7-,8-,9?/m0/s1	C9H18O2	CC[C@@H]1OC(O[C@H]1C)C(C)C	158.23800				pmid	21486009;	;formula	C9H18O2
chebi:102514				LSM-13863		IDILRECQKBLRIF-TYPXCFOJSA-N	C30H36N2O6S	InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)26-14-8-7-13-25(26)24-12-6-5-11-23(24)20-38-28(21)18-31(3)39(35,36)29-16-10-9-15-27(29)37-4/h5-16,21-22,28,33H,17-20H2,1-4H3/t21-,22+,28-/m0/s1	552.684	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4OC)[C@H](C)CO		chebi:35358		lincs	LSM-13863;	;formula	C30H36N2O6S
chebi:121700				4-chloro-N-(4-ethylphenyl)-3-methyl-5-isoxazolecarboxamide		InChI=1S/C13H13ClN2O2/c1-3-9-4-6-10(7-5-9)15-13(17)12-11(14)8(2)16-18-12/h4-7H,3H2,1-2H3,(H,15,17)	264.708	LJIYYBNCQZTMPA-UHFFFAOYSA-N	C13H13ClN2O2	CCC1=CC=C(C=C1)NC(=O)C2=C(C(=NO2)C)Cl				lincs	LSM-33143;	;formula	C13H13ClN2O2
chebi:130142				(1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-[(1-methyl-4-imidazolyl)sulfonyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C28H31FN6O5S	WDKRTTJBBIHHEL-QHCPKHFHSA-N	InChI=1S/C28H31FN6O5S/c1-33-14-24(30-17-33)41(38,39)34-11-9-28(10-12-34)16-35(27(37)31-19-5-3-18(29)4-6-19)23(15-36)26-25(28)21-8-7-20(40-2)13-22(21)32-26/h3-8,13-14,17,23,32,36H,9-12,15-16H2,1-2H3,(H,31,37)/t23-/m0/s1	582.649	CN1C=C(N=C1)S(=O)(=O)N2CCC3(CC2)CN([C@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)C(=O)NC6=CC=C(C=C6)F				lincs	LSM-41692;	;formula	C28H31FN6O5S
chebi:36761		chebi:10540	chebi:216985	chebi:683		1-pyrroline-2-carboxylic acid		113.11460	1-Pyrroline-2-carboxylic acid	InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)	1-Pyrroline-2-carboxylate	delta1-Pyrroline 2-carboxylate	RHTAIKJZSXNELN-UHFFFAOYSA-N	OC(=O)C1=NCCC1	C5H7NO2	3,4-dihydro-2H-pyrrole-5-carboxylic acid		chebi:19098		beilstein	108538;	;cas	2139-03-9;	;pdbechem	2PC;	;kegg	C03564;	;formula	113.11460	C5H7NO2
chebi:78770				ethylene glycol monododecyl ether		2-(dodecyloxy)ethanol	230.38680	C14H30O2	InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3	ethylene glycol monolauryl ether	Lauryl ethoxylate	Ethylene glycol mono-n-dodecyl ether	Lauryl monoethoxylate	CCCCCCCCCCCCOCCO	2-Hydroxyethyl lauryl ether	SFNALCNOMXIBKG-UHFFFAOYSA-N		chebi:46789	chebi:15734		cas	4536-30-5;	;reaxys	1748129;	;formula	C14H30O2
chebi:93781				2-[[6-(3-chloroanilino)-9-propan-2-yl-2-purinyl]amino]-3-methyl-1-butanol		C19H25ClN6O	CC(C)C(CO)NC1=NC2=C(C(=N1)NC3=CC(=CC=C3)Cl)N=CN2C(C)C	PMXCMJLOPOFPBT-UHFFFAOYSA-N	388.895	InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)				lincs	LSM-4292;	;formula	C19H25ClN6O
chebi:107763				5-(2-aminophenyl)-N-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine		280.325	VBWKIBVDKWTPIJ-UHFFFAOYSA-N	C16H16N4O	InChI=1S/C16H16N4O/c1-10-7-8-12(9-11(10)2)18-16-20-19-15(21-16)13-5-3-4-6-14(13)17/h3-9H,17H2,1-2H3,(H,18,20)	CC1=C(C=C(C=C1)NC2=NN=C(O2)C3=CC=CC=C3N)C				lincs	LSM-19140;	;formula	C16H16N4O
chebi:121023				1-(phenylmethyl)-3-(1-thiophen-2-ylethylideneamino)thiourea		InChI=1S/C14H15N3S2/c1-11(13-8-5-9-19-13)16-17-14(18)15-10-12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H2,15,17,18)	289.422	IBHLZSUIUYTRFR-UHFFFAOYSA-N	CC(=NNC(=S)NCC1=CC=CC=C1)C2=CC=CS2	C14H15N3S2				lincs	LSM-32466;	;formula	C14H15N3S2
chebi:58088				1-phosphatidyl-1D-myo-inositol 3-phosphate(3-)		C11H15O16P2R2	a 1,2-diacyl-sn-glycero-3-phospho-(1D-myo-inositol 3-phosphate)	[H][C@@](COC([*])=O)(COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC([*])=O	2,3-bis(alkanoxy)propyl (1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonatooxy)cyclohexyl phosphate	465.17470		chebi:62643	chebi:83189		formula	C11H15O16P2R2
chebi:126153				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	UVSCGJDGVAXROK-BGNUVLEZSA-N	InChI=1S/C37H55N3O6/c1-26-22-40(27(2)25-41)37(43)33-21-31(38-36(42)30-12-7-6-8-13-30)16-19-34(33)46-28(3)11-9-10-20-45-35(26)24-39(4)23-29-14-17-32(44-5)18-15-29/h14-19,21,26-28,30,35,41H,6-13,20,22-25H2,1-5H3,(H,38,42)/t26-,27-,28-,35-/m0/s1	C37H55N3O6	637.851		chebi:24995		lincs	LSM-37720;	;formula	C37H55N3O6
chebi:125852				(6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		CPZPDKPINUWRBY-NTZNESFSSA-N	C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br	311.174	C13H15BrN2O2	InChI=1S/C13H15BrN2O2/c14-9-3-1-8(2-4-9)13-10-5-15-6-12(18)16(10)11(13)7-17/h1-4,10-11,13,15,17H,5-7H2/t10-,11+,13-/m1/s1				lincs	LSM-37419;	;formula	C13H15BrN2O2
chebi:7940				patchouli alcohol		GGHMUJBZYLPWFD-CUZKYEQNSA-N	(-)-patchouli alcohol	patchoulol	(-)-(1R,3R,6S,7S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.0(3,8)]undecan-3-ol	(1R,4S,4aS,6R,8aS)-4,8a,9,9-tetramethyloctahydro-1,6-methanonaphthalen-1(2H)-ol	patchoulanol	C15H26O	222.36630	InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1	[H][C@@]12CC[C@@]3(C)[C@@]([H])(C1)[C@@H](C)CC[C@@]3(O)C2(C)C	Patchouli alcohol	(-)-patchoulol	patchouli camphor	[1R-(1alpha,4beta,4aalpha,6beta,8aalpha)]-octahydro-4,8a,9,9-tetramethyl-1,6-methano-1(2H)-naphthol	patchoulic alcohol		chebi:26878		kegg	C09705;	;formula	C15H26O;	;cas	5986-55-0;	;reaxys	5730219;	;pmid	20148554	3038029;	;knapsack	C00003168;	;metacyc	CPD-11399
chebi:111627				N-[[(2S,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		NFFRJINEVFDSRM-FRQCXROJSA-N	C22H33N5O5S	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO	InChI=1S/C22H33N5O5S/c1-15-10-27(16(2)13-28)22(29)17-8-7-9-18(24(3)4)21(17)32-19(15)11-26(6)33(30,31)20-12-25(5)14-23-20/h7-9,12,14-16,19,28H,10-11,13H2,1-6H3/t15-,16+,19+/m0/s1	479.595		chebi:23665		lincs	LSM-23041;	;formula	C22H33N5O5S
chebi:71529				16alpha-hydroxygypsogenic acid		[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]3([H])CC[C@@]12C)C(O)=O	InChI=1S/C30H46O6/c1-25(2)13-14-30(24(35)36)18(15-25)17-7-8-19-26(3)11-10-21(31)29(6,23(33)34)20(26)9-12-27(19,4)28(17,5)16-22(30)32/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19+,20+,21-,22+,26+,27+,28+,29-,30+/m0/s1	502.68260	NZUXOCGZXRCSGC-DRLBPWGQSA-N	C30H46O6	(3beta,16alpha)-3,16-dihydroxyolean-12-ene-23,28-dioic acid		chebi:24669	chebi:35681		reaxys	6672372;	;formula	C30H46O6
chebi:83841				(S)-oxpoconazole fumarate		IKNXXTIMVROREQ-GNIGKUFGSA-N	bis({(2S)-2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl}(1H-imidazol-1-yl)methanone) (2E)-but-2-enedioate	InChI=1S/2C19H24ClN3O2.C4H4O4/c2*1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15;5-3(6)1-2-4(7)8/h2*6-9,11-12,14H,4-5,10,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*19-;/m00./s1	OC(=O)\\C=C\\C(O)=O.CC1(C)CO[C@@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1.CC1(C)CO[C@@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1	C42H52Cl2N6O8	839.80400				formula	C42H52Cl2N6O8
chebi:73553				7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate		Cc1nc2n(C)c3n(cnc3c(=O)n2c1CC[C@H](N)C(O)=O)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O	C18H25N6O10P	7-[(3S)-3-amino-3-carboxypropyl]-4,6-dimethyl-3-(5-O-phosphono beta-D-ribofuranosyl)-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one	InChI=1S/C18H25N6O10P/c1-7-9(4-3-8(19)17(28)29)24-15(27)11-14(22(2)18(24)21-7)23(6-20-11)16-13(26)12(25)10(34-16)5-33-35(30,31)32/h6,8,10,12-13,16,25-26H,3-5,19H2,1-2H3,(H,28,29)(H2,30,31,32)/t8-,10+,12+,13+,16+/m0/s1	516.39910	LNONFHBJTNDIBK-TXRSOIPOSA-N		chebi:37010		pmid	20382657	19287006;	;formula	C18H25N6O10P
chebi:51679				3-methyl-2,3-dihydrofuran		CC1COC=C1	GLXIOXNPORODGG-UHFFFAOYSA-N	C5H8O	84.11642	3-methyl-2,3-dihydrofuran	2,3-dihydro-3-methylfuran	InChI=1S/C5H8O/c1-5-2-3-6-4-5/h2-3,5H,4H2,1H3				cas	1708-27-6;	;beilstein	104580;	;formula	C5H8O
chebi:112596				3-(2,4-dimethoxyphenyl)-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea		518.607	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)[C@@H](C)CO	InChI=1S/C25H38N6O6/c1-17-13-30(18(2)15-32)24(33)7-6-10-31-19(12-26-28-31)16-37-23(17)14-29(3)25(34)27-21-9-8-20(35-4)11-22(21)36-5/h8-9,11-12,17-18,23,32H,6-7,10,13-16H2,1-5H3,(H,27,34)/t17-,18+,23-/m1/s1	C25H38N6O6	BYLZCNPQXPGOCE-IEGUWTFLSA-N		chebi:24995		lincs	LSM-24006;	;formula	C25H38N6O6
chebi:102838				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3-oxanyl]-3-pyridinecarboxamide		397.468	InChI=1S/C22H27N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-8,11,13,15,18-20,26H,9-10,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18-,19+,20+/m0/s1	YSDDRAAKFDNITG-KCUHQSDYSA-N	C22H27N3O4	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3				lincs	LSM-14184;	;formula	C22H27N3O4
chebi:103139				LSM-14484		CCCN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C=CC4=CC=CC=C4)[C@H]([C@@H]1C(=O)NCC5=NC=NC=C5)CO	HXYTZOMMTUQQOD-VHCQPULKSA-N	InChI=1S/C28H31N5O3/c1-2-14-32-25-22(23(17-34)26(32)27(35)30-15-21-12-13-29-18-31-21)16-33-24(25)11-10-20(28(33)36)9-8-19-6-4-3-5-7-19/h3-13,18,22-23,25-26,34H,2,14-17H2,1H3,(H,30,35)/t22-,23-,25+,26-/m1/s1	485.578	C28H31N5O3		chebi:22475		lincs	LSM-14484;	;formula	C28H31N5O3
chebi:23643				depsipeptide		depsipeptides	Depsipeptid		chebi:16670		
chebi:132496				isoxadifen		4,5-dihydro-5,5-diphenyl-1,2-oxazole-3-carboxylic acid	isoxadifene	O1N=C(CC1(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O	ITGSCCPVERXFGN-UHFFFAOYSA-N	InChI=1S/C16H13NO3/c18-15(19)14-11-16(20-17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H,18,19)	5,5-diphenyl-2-isoxazoline-3-carboxylic acid	4,5-dihydro-5,5-diphenyl-3-isoxazolecarboxylic acid	267.280	5,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid	C16H13NO3		chebi:25384		cas	209866-92-2;	;pesticides	isoxadifen;	;reaxys	11343197;	;formula	C16H13NO3
chebi:120046				5-(1-ethyl-6-methyl-2-quinolinylidene)-1,3-dimethyl-2-sulfanylidene-4-imidazolidinone		HJBYUXZWKCKZLP-UHFFFAOYSA-N	CCN1C2=C(C=CC1=C3C(=O)N(C(=S)N3C)C)C=C(C=C2)C	InChI=1S/C17H19N3OS/c1-5-20-13-8-6-11(2)10-12(13)7-9-14(20)15-16(21)19(4)17(22)18(15)3/h6-10H,5H2,1-4H3	313.419	C17H19N3OS				lincs	LSM-31489;	;formula	C17H19N3OS
chebi:93847				acetic acid 1-azabicyclo[2.2.2]octan-3-yl ester		CC(=O)OC1CN2CCC1CC2	169.221	WRJPSSPFHGNBMG-UHFFFAOYSA-N	InChI=1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3	C9H15NO2				lincs	LSM-4403;	;formula	C9H15NO2
chebi:17705		chebi:21819	chebi:12637	chebi:7372		N(2)-succinyl-L-arginine		succinyl-arginine	N2-Succinyl-L-arginine	N(alpha)-succinyl-L-arginine	InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/t6-/m0/s1	NC(=N)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O	(2S)-2-(3-Carboxypropanoylamino)-5-(diaminomethylideneamino)pentanoic acid	succinylarginine	N(2)-(3-carboxypropanoyl)-L-arginine	(2S)-5-carbamimidamido-2-[(3-carboxypropanoyl)amino]pentanoic acid	UMOXFSXIFQOWTD-LURJTMIESA-N	274.27388	C10H18N4O5		chebi:21645		pdbechem	SUG;	;kegg	C03296;	;formula	C10H18N4O5;	;beilstein	6977334;	;metacyc	CPD-421;	;reaxys	6977334
chebi:32638				D-methioninium		150.22032	D-methioninium	InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m1/s1	(1R)-1-carboxy-3-(methylsulfanyl)propan-1-aminium	D-methionine cation	C5H12NO2S	CSCC[C@@H]([NH3+])C(O)=O	FFEARJCKVFRZRR-SCSAIBSYSA-O		chebi:32646		formula	C5H12NO2S
chebi:106396				1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea		C[C@H]1CN(C(=O)C2=C(N=CC=C2)O[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO	InChI=1S/C26H30N4O4/c1-17-14-30(18(2)16-31)25(32)21-11-7-13-27-24(21)34-23(17)15-29(3)26(33)28-22-12-6-9-19-8-4-5-10-20(19)22/h4-13,17-18,23,31H,14-16H2,1-3H3,(H,28,33)/t17-,18+,23-/m0/s1	OJHFPOQTTGIILZ-IXFSTUDKSA-N	C26H30N4O4	462.542				lincs	LSM-17755;	;formula	C26H30N4O4
chebi:39564				(1R,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid		O[C@@H]1C=CC=C([C@H]1C(O)=O)C(=O)CCC(O)=O	(1R,6R)-2-Succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate	SHCHC	240.20938	2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID	(1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid	InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1	(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate	QJYRAJSESKVEAE-PSASIEDQSA-N	C11H12O6		chebi:11656		drugbank	DB06864;	;pdbechem	164;	;kegg	C05817;	;formula	C11H12O6
chebi:81136				Notopterol		BKIACVAZUKISOR-MKMNVTDBSA-N	C21H22O5	CC(C)=CC(O)C\\C(C)=C\\COc1c2ccoc2cc2oc(=O)ccc12	InChI=1S/C21H22O5/c1-13(2)10-15(22)11-14(3)6-8-25-21-16-4-5-20(23)26-19(16)12-18-17(21)7-9-24-18/h4-7,9-10,12,15,22H,8,11H2,1-3H3/b14-6+	354.39640				cas	88206-46-6;	;kegg	C17499;	;formula	C21H22O5
chebi:133714				4-androstene-3beta,17beta-diol monosulfate(1-)		4-androstene-3beta,17beta-diol monosulfate anion		chebi:59696		
chebi:109051				N-(6-chloro-1,3-benzothiazol-2-yl)-1,5-dimethyl-3-pyrazolecarboxamide		C13H11ClN4OS	InChI=1S/C13H11ClN4OS/c1-7-5-10(17-18(7)2)12(19)16-13-15-9-4-3-8(14)6-11(9)20-13/h3-6H,1-2H3,(H,15,16,19)	FMDDFHIITFILTP-UHFFFAOYSA-N	306.772	CC1=CC(=NN1C)C(=O)NC2=NC3=C(S2)C=C(C=C3)Cl				lincs	LSM-20449;	;formula	C13H11ClN4OS
chebi:2007				5,7-Dihydroxychromone		InChI=1S/C9H6O4/c10-5-3-7(12)9-6(11)1-2-13-8(9)4-5/h1-4,10,12H	178.142	C9H6O4	Oc1cc(O)c2c(c1)occc2=O	NYCXYKOXLNBYID-UHFFFAOYSA-N	5,7-Dihydroxychromone				cas	31721-94-5;	;kegg	C09001;	;knapsack	C00002422;	;formula	C9H6O4
chebi:77838				delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside betaine		626.51690	XCTGXGVGJYACEI-LCENJUANSA-N	OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	3,5-bis(beta-D-glucopyranosyloxy)-2-(3,4,5-trihydroxyphenyl)chromenium-7-olate	delphinidin 3,5-bis-O-beta-D-glucoside	C27H30O17	InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1				formula	C27H30O17
chebi:121821				2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide		InChI=1S/C19H19N5O4S3/c1-10(2)16(24-31(26,27)15-6-4-5-13-17(15)23-30-22-13)18(25)21-19-20-12-8-7-11(28-3)9-14(12)29-19/h4-10,16,24H,1-3H3,(H,20,21,25)	C19H19N5O4S3	477.584	CC(C)C(C(=O)NC1=NC2=C(S1)C=C(C=C2)OC)NS(=O)(=O)C3=CC=CC4=NSN=C43	LDIVLKNMIXBIOU-UHFFFAOYSA-N				lincs	LSM-33264;	;formula	C19H19N5O4S3
chebi:126756				(2R)-2-[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)CC3=CC=CC=N3)[C@H](C)CO	InChI=1S/C26H36N4O4S/c1-20-16-30(21(2)19-31)35(32,33)26-12-11-22(9-8-14-28(3)4)15-24(26)34-25(20)18-29(5)17-23-10-6-7-13-27-23/h6-7,10-13,15,20-21,25,31H,14,16-19H2,1-5H3/t20-,21-,25+/m1/s1	500.656	TWGOAFFDHARLDT-OTPAQWSUSA-N	C26H36N4O4S				lincs	LSM-38319;	;formula	C26H36N4O4S
chebi:89950				TG(18:0/18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))[iso6]		TAG(18:0/18:2w6/20:4w6)	TAG(18:0/18:2/20:4)	Tracylglycerol(18:0/18:2w6/20:4w6)	TAG(18:0/18:2n6/20:4n6)	TAG(56:6)	CKEOSPBKHRUVTN-CTKOWQHDSA-N	TG(18:0/18:2w6/20:4w6)	Triacylglycerol	Tracylglycerol(56:6)	TG(56:6)	TG(18:0/18:2n6/20:4n6)	C59H102O6	1-Stearoyl-2-linoleoyl-3-arachidonoyl-glycerol	InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16,18-19,21,25,27-28,31-32,34,40,43,56H,4-15,17,20,22-24,26,29-30,33,35-39,41-42,44-55H2,1-3H3/b19-16-,21-18-,28-25-,31-27-,34-32-,43-40-/t56-/m1/s1	Tracylglycerol(18:0/18:2n6/20:4n6)	O(C(=O)CCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC	TG(18:0/18:2/20:4)	Tracylglycerol(18:0/18:2/20:4)	Triglyceride	907.440	(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05412;	;metacyc	Triacylglycerols;	;formula	C59H102O6;	;pmid	20671299
chebi:120248				1-[(2R,3S,6R)-6-[2-[4-(4-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propan-2-ylurea		C20H28FN5O3	405.467	InChI=1S/C20H28FN5O3/c1-13(2)22-20(28)23-17-8-7-16(29-19(17)12-27)9-10-26-11-18(24-25-26)14-3-5-15(21)6-4-14/h3-6,11,13,16-17,19,27H,7-10,12H2,1-2H3,(H2,22,23,28)/t16-,17+,19+/m1/s1	IVGXTVZUVQFGHY-AOIWGVFYSA-N	CC(C)NC(=O)N[C@H]1CC[C@@H](O[C@H]1CO)CCN2C=C(N=N2)C3=CC=C(C=C3)F				lincs	LSM-31691;	;formula	C20H28FN5O3
chebi:103982				3,4-dichloro-N-methyl-N-[2-(1-pyrrolidinyl)cyclohexyl]benzamide		JUBNVWGVNWIXMB-UHFFFAOYSA-N	C18H24Cl2N2O	355.303	InChI=1S/C18H24Cl2N2O/c1-21(18(23)13-8-9-14(19)15(20)12-13)16-6-2-3-7-17(16)22-10-4-5-11-22/h8-9,12,16-17H,2-7,10-11H2,1H3	CN(C1CCCCC1N2CCCC2)C(=O)C3=CC(=C(C=C3)Cl)Cl				lincs	LSM-15336;	;formula	C18H24Cl2N2O
chebi:58390				N(6')-acetylkanamycin B(4+)		(1R,2S,3S,4R,6S)-4,6-diazaniumyl-3-[(3-azaniumyl-3-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 6-acetamido-2-azaniumyl-2,6-dideoxy-alpha-D-glucopyranoside	InChI=1S/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/p+4/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1	529.58230	JVNRAWAXQAGKBK-HLIGCJFYSA-R	N(6')-acetylkanamycin B	C20H43N5O11	CC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O	N(6')-acetylkanamycin B tetracation				formula	C20H43N5O11
chebi:75183				3',5'-cyclic dTMP		Cyclic tmp	Cyclic 3',5'-thymidylic acid	QSJFDOVQWZVUQG-XLPZGREQSA-N	thymidine 3',5'-(hydrogen phosphate)	thymidine 3',5'-cyclic monophosphate	C10H13N2O7P	Thymidine cyclophosphate	Thymidine cyclic 3',5'-phosphate	304.19320	Cyclic 3',5'-thymidine monophosphate	InChI=1S/C10H13N2O7P/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(18-8)4-17-20(15,16)19-6/h3,6-8H,2,4H2,1H3,(H,15,16)(H,11,13,14)/t6-,7+,8+/m0/s1	Thymidine, cyclic 3',5'-(hydrogen phosphate)	Cc1cn([C@H]2C[C@@H]3OP(O)(=O)OC[C@H]3O2)c(=O)[nH]c1=O	3',5'-Cyclic thymidine monophosphate	cTMP		chebi:19835		hmdb	HMDB01570;	;formula	C10H13N2O7P;	;cas	6453-60-7;	;reaxys	44756;	;metacyc	CPD-3733;	;pmid	23087103
chebi:119896				LSM-31340		InChI=1S/C15H13ClF3N3O2/c1-9-12(20-8-11(16)13(23)15(17,18)19)14(24)22(21(9)2)10-6-4-3-5-7-10/h3-8,11H,1-2H3	359.731	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=CC(C(=O)C(F)(F)F)Cl	NOQGFDAJCNDPKM-UHFFFAOYSA-N	C15H13ClF3N3O2				lincs	LSM-31340;	;formula	C15H13ClF3N3O2
chebi:101697				LSM-13060		C30H35FN2O3	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=C(C=C4)F)[C@H](C)CO	490.610	InChI=1S/C30H35FN2O3/c1-21-16-33(22(2)19-34)30(35)28-11-7-6-10-27(28)26-9-5-4-8-24(26)20-36-29(21)18-32(3)17-23-12-14-25(31)15-13-23/h4-15,21-22,29,34H,16-20H2,1-3H3/t21-,22-,29-/m1/s1	KXTDYBDROYGOSG-IEOSBIPESA-N				lincs	LSM-13060;	;formula	C30H35FN2O3
chebi:103061				LSM-14407		InChI=1S/C30H33N3O5S/c1-21-17-33(22(2)19-34)30(35)27-14-8-7-13-26(27)25-12-6-4-11-24(25)20-38-28(21)18-32(3)39(36,37)29-15-9-5-10-23(29)16-31/h4-15,21-22,28,34H,17-20H2,1-3H3/t21-,22-,28-/m1/s1	CWLJLYLZQZUHCH-DQCZWYHMSA-N	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4C#N)[C@H](C)CO	C30H33N3O5S	547.667		chebi:35358		lincs	LSM-14407;	;formula	C30H33N3O5S
chebi:97389				3-chloro-N-[(2R,3S)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide		C22H30Cl2N2O6S2	C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC	InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-7-5-6-19(24)12-21)22(32-4)14-25(3)33(28,29)20-10-8-18(23)9-11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17-,22-/m1/s1	553.522	JTCZGLOUSBJUER-DRSNIGMVSA-N		chebi:35358		lincs	LSM-8768;	;formula	C22H30Cl2N2O6S2
chebi:121186				4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,6-dimethylphenyl)benzamide		C25H26N2O	CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(C=C2)CN3CCC4=CC=CC=C4C3	InChI=1S/C25H26N2O/c1-18-6-5-7-19(2)24(18)26-25(28)22-12-10-20(11-13-22)16-27-15-14-21-8-3-4-9-23(21)17-27/h3-13H,14-17H2,1-2H3,(H,26,28)	370.488	JAIFWJBLUVTGTN-UHFFFAOYSA-N				lincs	LSM-32629;	;formula	C25H26N2O
chebi:127232				LSM-38792		CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)CC3=CC(=CC=C3)F)C)[C@H](C)CO	C25H33FN2O4S	476.606	InChI=1S/C25H33FN2O4S/c1-5-7-20-10-11-25-23(13-20)32-24(16-27(4)15-21-8-6-9-22(26)12-21)18(2)14-28(19(3)17-29)33(25,30)31/h5-13,18-19,24,29H,14-17H2,1-4H3/t18-,19-,24-/m1/s1	OMYMLLFRSOYQNA-KHCICDEESA-N				lincs	LSM-38792;	;formula	C25H33FN2O4S
chebi:109361				2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylic acid ethyl ester		377.776	C18H16ClNO6	InChI=1S/C18H16ClNO6/c1-2-24-18(23)14-13(9-3-5-10(19)6-4-9)16-15(26-17(14)20)12(22)7-11(8-21)25-16/h3-7,13,21H,2,8,20H2,1H3	CCOC(=O)C1=C(OC2=C(C1C3=CC=C(C=C3)Cl)OC(=CC2=O)CO)N	PZMAVCPAPLFDKJ-UHFFFAOYSA-N				lincs	LSM-20759;	;formula	C18H16ClNO6
chebi:62156				alpha-D-Gal-(1->3)-alpha-D-Gal-(1->4)-D-GlcNAc		alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	Galalpha(1-3)Galalpha(1-4)GlcNAc	alpha-D-galactosyl-(1->3)-alpha-D-galactosyl-(1->4)-N-acetyl-D-glucosamine	C20H35NO16	InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18?,19-,20-/m1/s1	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O	NNISLDGFPWIBDF-UQNLLGRDSA-N	545.48900	(Gal)2 (GlcNAc)1	alpha-D-Galp-(1->3)-alpha-D-Galp-(1->4)-D-GlcpNAc				kegg	G08995;	;pmid	12538718	17381688;	;formula	C20H35NO16
chebi:76040				beta-D-rhamnofuranoside		C[C@@H](O)[C@H]1O[C@@H](O[*])[C@@H](O)[C@H]1O	C6H11O5R	beta-D-rhamnofuranosides	163.14850	beta-D-rhamnofuranosid				formula	C6H11O5R
chebi:91426				2-[[7-(3,4-dimethoxyphenyl)-5-imidazo[1,2-c]pyrimidinyl]amino]-3-pyridinecarboxamide		InChI=1S/C20H18N6O3/c1-28-15-6-5-12(10-16(15)29-2)14-11-17-22-8-9-26(17)20(24-14)25-19-13(18(21)27)4-3-7-23-19/h3-11H,1-2H3,(H2,21,27)(H,23,24,25)	390.396	COC1=C(C=C(C=C1)C2=CC3=NC=CN3C(=N2)NC4=C(C=CC=N4)C(=O)N)OC	C20H18N6O3	JWQOJVOKBAAAAR-UHFFFAOYSA-N				lincs	LSM-1167;	;formula	C20H18N6O3
chebi:39834				(2R)-[(4-carbamimidoylphenyl)amino]\{5-ethoxy-2-fluoro-3-[(3R)-tetrahydrofuran-3-yloxy]phenyl\}acetic acid		417.43088	(R)-(4-CARBAMIMIDOYL-PHENYLAMINO)-[5-ETHOXY-2-FLUORO-3-[(R)-TETRAHYDRO-FURAN-3-YLOXY]-PHENYL]-ACETIC ACID	(2R)-[(4-carbamimidoylphenyl)amino]{5-ethoxy-2-fluoro-3-[(3R)-tetrahydrofuran-3-yloxy]phenyl}ethanoic acid	InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1	PGYOHIAQCFZQDK-AUUYWEPGSA-N	C21H24FN3O5	[H]OC(=O)[C@]([H])(N([H])c1c([H])c([H])c(c([H])c1[H])C(=N\\[H])\\N([H])[H])c1c([H])c(OC([H])([H])C([H])([H])[H])c([H])c(O[C@@]2([H])C([H])([H])OC([H])([H])C2([H])[H])c1F		chebi:35618		pdbechem	346;	;formula	C21H24FN3O5
chebi:30970				1H-azirine		InChI=1S/C2H3N/c1-2-3-1/h1-3H	N1C=C1	41.05196	ZHKJHQBOAJQXQR-UHFFFAOYSA-N	1H-azirine	1H-azirene	C2H3N		chebi:47848		beilstein	1560150;	;formula	C2H3N
chebi:99018				3,5-dichloro-N-[(2R,3S)-4-[[(4-fluoroanilino)-oxomethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methylbenzamide		C24H30Cl2FN3O4	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)C(=O)C2=CC(=CC(=C2)Cl)Cl)OC	514.418	IBBRHRMMLVXSHB-DMPWYTOCSA-N	InChI=1S/C24H30Cl2FN3O4/c1-15(12-30(16(2)14-31)24(33)28-21-7-5-20(27)6-8-21)22(34-4)13-29(3)23(32)17-9-18(25)11-19(26)10-17/h5-11,15-16,22,31H,12-14H2,1-4H3,(H,28,33)/t15-,16+,22-/m0/s1				lincs	LSM-10397;	;formula	C24H30Cl2FN3O4
chebi:100869				N-[(3,5-difluorophenyl)methyl]-2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]acetamide		CXBDXCVDLXJCMX-UFYCRDLUSA-N	C1C[C@@H]([C@@H](O[C@@H]1CC(=O)NCC2=CC(=CC(=C2)F)F)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	C23H24F5N3O4	InChI=1S/C23H24F5N3O4/c24-15-7-13(8-16(25)9-15)11-29-21(33)10-18-5-6-19(20(12-32)35-18)31-22(34)30-17-3-1-14(2-4-17)23(26,27)28/h1-4,7-9,18-20,32H,5-6,10-12H2,(H,29,33)(H2,30,31,34)/t18-,19-,20-/m0/s1	501.447				lincs	LSM-12243;	;formula	C23H24F5N3O4
chebi:50243				7-isopropyl-4-methyloxepan-2-one		4-methyl-7-(propan-2-yl)oxepan-2-one	GGAXPLCKKANQED-UHFFFAOYSA-N	InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3	4-methyl-7-isopropyl-2-oxepanone	170.24872	4-methyl-7-(1-methylethyl)-2-oxepanone	6-hydroxy-3,7-dimethylcaprylic acid epsilon-lactone	4-methyl-7-(1-methylethyl)oxepan-2-one	CC1CCC(OC(=O)C1)C(C)C	7-isopropyl-4-methyloxepan-2-one	6-hydroxy-3,7-dimethyloctanoic acid lactone	C10H18O2		chebi:50239		beilstein	81481;	;cas	499-54-7;	;kegg	C18066;	;formula	C10H18O2
chebi:22423				alpha-L-fucosyl-(1->2)-D-galactose		InChI=1S/C12H22O10/c1-4-7(16)10(19)11(20)12(21-4)22-6(3-14)9(18)8(17)5(15)2-13/h3-13,15-20H,2H2,1H3/t4-,5+,6-,7+,8-,9+,10+,11-,12-/m0/s1	326.29708	2-O-(6-deoxy-alpha-L-galactopyranosyl)-D-galactose	BQEBASLZIGFWEU-YYXBYDBJSA-N	alpha-L-fucosyl-(1,2)-D-galactose	C12H22O10	[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C=O	6-deoxy-alpha-L-galactosyl-(1->2)-D-galactose				formula	C12H22O10
chebi:95536				1-[2-[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]ethynyl]-1-cyclopentanol		InChI=1S/C22H32N2O5S/c1-16-14-24(17(2)15-25)30(27,28)21-7-6-18(8-11-22(26)9-4-5-10-22)12-19(21)29-20(16)13-23-3/h6-7,12,16-17,20,23,25-26H,4-5,9-10,13-15H2,1-3H3/t16-,17+,20+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@@H]1CNC)[C@H](C)CO	LZCYHHOYYPSMEH-SQGPQFPESA-N	C22H32N2O5S	436.567		chebi:35618		lincs	LSM-6915;	;formula	C22H32N2O5S
chebi:57378				glutaryl-CoA(5-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC([O-])=O	876.59400	glutaryl-CoA pentaanion	InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t14-,19-,20-,21+,25-/m1/s1	SYKWLIJQEHRDNH-CKRMAKSASA-I	glutaryl-coenzyme A(5-)	glutaryl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxylatobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	C26H37N7O19P3S	4-carboxylatobutanoyl-CoA(5-)				formula	C26H37N7O19P3S
chebi:106587				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(5-pyrimidinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		InChI=1S/C25H35N5O4/c1-6-24(31)28-20-7-8-21-22(9-20)34-15-18(3)30(13-19-10-26-16-27-11-19)12-17(2)23(33-5)14-29(4)25(21)32/h7-11,16-18,23H,6,12-15H2,1-5H3,(H,28,31)/t17-,18+,23-/m0/s1	469.577	C25H35N5O4	GKKKBEGITMWCFG-IXFSTUDKSA-N	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CN=CN=C3)C)OC)C		chebi:24995		lincs	LSM-17945;	;formula	C25H35N5O4
chebi:7736				Olaxoside		InChI=1S/C48H76O18/c1-21-28(50)30(52)33(55)39(61-21)64-36-32(54)35(57)41(65-37(36)38(58)59)63-27-12-13-45(6)25(44(27,4)5)11-14-47(8)26(45)10-9-22-23-19-43(2,3)15-17-48(23,18-16-46(22,47)7)42(60)66-40-34(56)31(53)29(51)24(20-49)62-40/h9,21,23-37,39-41,49-57H,10-20H2,1-8H3,(H,58,59)/t21-,23-,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+,34+,35+,36-,37-,39-,40-,41+,45-,46+,47+,48-/m0/s1	FWGUQBCYEUGRPQ-IRWWUQPRSA-N	C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3(C)C)O[C@@H]2C(O)=O)[C@H](O)[C@H](O)[C@H]1O	C48H76O18	Olaxoside	941.108				cas	80135-33-7;	;kegg	C08962;	;knapsack	C00003536;	;formula	C48H76O18
chebi:51298				acene nitrile		cyanoacenes	acene nitriles		chebi:18379		formula	
chebi:67426				9-acetoxy-8,10-epoxythymol 3-O-tiglate		C17H20O5	C\\C=C(/C)C(=O)Oc1cc(C)ccc1C1(COC(C)=O)CO1	304.33770	XRTYDFQPBORLIK-LFYBBSHMSA-N	InChI=1S/C17H20O5/c1-5-12(3)16(19)22-15-8-11(2)6-7-14(15)17(10-21-17)9-20-13(4)18/h5-8H,9-10H2,1-4H3/b12-5+	2-[2-(Acetoxymethyl)-2-oxiranyl]-5-methylphenyl (2E)-2-methyl-2-butenoate		chebi:36054		pmid	21391659;	;formula	C17H20O5
chebi:94394				2,6-dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester		CCOC(=O)C1C(C(=C(N=C1C)C)C(=O)OCC)C2=CC=CC=C2C=CC(=O)OC(C)(C)C	InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,21,23H,8-9H2,1-7H3	BGYJFSXPRMOZJK-UHFFFAOYSA-N	C26H33NO6	455.544		chebi:36087		lincs	LSM-5074;	;formula	C26H33NO6
chebi:65953				gaudichaudiic acid I		InChI=1S/C40H46O9/c1-11-36(5,6)28-32-25(21-17-19(3)13-14-23(21)37(7,8)47-32)29(41)26-30(42)27-31(46-12-2)22-18-24-38(9,10)49-39(34(22)43,16-15-20(4)35(44)45)40(24,27)48-33(26)28/h11,13-15,17,22,24,27,31,41H,1,12,16,18H2,2-10H3,(H,44,45)/b20-15+/t22-,24-,27?,31?,39-,40-/m1/s1	[H][C@]12C[C@]3([H])C(C)(C)O[C@](C\\C=C(/C)C(O)=O)(C1=O)[C@@]31Oc3c(C(=O)C1C2OCC)c(O)c1-c2cc(C)ccc2C(C)(C)Oc1c3C(C)(C)C=C	C40H46O9	670.78780	(2E)-4-[(1S,3aR,5R,16aR)-6-ethoxy-8-hydroxy-3,3,10,13,13-pentamethyl-15-(2-methylbut-3-en-2-yl)-7,17-dioxo-3a,4,5,6,6a,7-hexahydro-3H,13H-1,5-methanofuro[3,4-g]isochromeno[4,3-b]xanthen-1-yl]-2-methylbut-2-enoic acid	XRWTUHQDTBWRSS-AACCTTACSA-N		chebi:3992	chebi:37407	chebi:35871		pmid	11101460;	;formula	C40H46O9;	;reaxys	8749911
chebi:100523				(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-7-phenyl-1-(3,3,3-trifluoropropyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		InChI=1S/C23H26F3N3O3/c1-27(2)22(32)20-17(13-30)16-12-29-18(19(16)28(20)11-10-23(24,25)26)9-8-15(21(29)31)14-6-4-3-5-7-14/h3-9,16-17,19-20,30H,10-13H2,1-2H3/t16-,17-,19+,20-/m0/s1	449.467	C23H26F3N3O3	LSVFVIWAXGKISN-XEYPJELSSA-N	CN(C)C(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@@H]2N1CCC(F)(F)F)CO				lincs	LSM-11897;	;formula	C23H26F3N3O3
chebi:80841				Kakuol		C10H10O4	CCC(=O)c1cc2OCOc2cc1O	Kakoul	194.18400	InChI=1S/C10H10O4/c1-2-7(11)6-3-9-10(4-8(6)12)14-5-13-9/h3-4,12H,2,5H2,1H3	SLLMHZXMVHNZOR-UHFFFAOYSA-N				cas	18607-90-4;	;kegg	C16982;	;formula	C10H10O4
chebi:8988				SN-38		C1(C2=C(C=C3N1CC4=C3N=C5C(=C4CC)C=C(C=C5)O)[C@@](C(OC2)=O)(O)CC)=O	7-Ethyl-10-hydroxy-20(S)-camptothecin	SN 38 lactone	10-Hydroxy-7-ethylcamptothecin	InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1	392.405	FJHBVJOVLFPMQE-QFIPXVFZSA-N	(4S)-4,11-diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione	C22H20N2O5	SN 38	7-Ethyl-10-hydroxycamptothecin		chebi:18946	chebi:26878		wikipedia	SN-38;	;kegg	C11173;	;hmdb	HMDB60510;	;formula	C22H20N2O5;	;cas	86639-52-3;	;pmid	24842785	24477982	26505475	26330269	24990485	26656185	26541586	23921491	26106073	25910639	26526067	24194565	26337772	26529243	26080460	26381056	26518357	25917289	26695118	25233635	26728136	24494988;	;reaxys	4829984
chebi:90630				omega-conotoxin GVIA		FDQZTPPHJRQRQQ-NZPQQUJLSA-N	InChI=1S/C120H182N38O43S6/c1-53(165)91-114(197)138-66(10-4-6-26-122)95(178)136-68(12-8-28-132-120(129)130)98(181)149-81(107(190)139-69(93(126)176)29-55-13-19-58(167)20-14-55)49-204-207-52-84-110(193)153-80-48-203-202-47-64(123)94(177)135-65(9-3-5-25-121)97(180)147-78(45-163)117(200)156-38-61(170)32-85(156)111(194)133-37-90(175)134-74(41-159)102(185)145-76(43-161)105(188)152-83(109(192)148-79(46-164)118(201)158-40-63(172)34-87(158)113(196)155-92(54(2)166)115(198)146-77(44-162)103(186)140-70(30-56-15-21-59(168)22-16-56)99(182)141-72(35-88(124)173)100(183)150-84)51-206-205-50-82(151-104(187)75(42-160)144-96(179)67(137-106(80)189)11-7-27-131-119(127)128)108(191)143-73(36-89(125)174)116(199)157-39-62(171)33-86(157)112(195)142-71(101(184)154-91)31-57-17-23-60(169)24-18-57/h13-24,53-54,61-87,91-92,159-172H,3-12,25-52,121-123H2,1-2H3,(H2,124,173)(H2,125,174)(H2,126,176)(H,133,194)(H,134,175)(H,135,177)(H,136,178)(H,137,189)(H,138,197)(H,139,190)(H,140,186)(H,141,182)(H,142,195)(H,143,191)(H,144,179)(H,145,185)(H,146,198)(H,147,180)(H,148,192)(H,149,181)(H,150,183)(H,151,187)(H,152,188)(H,153,193)(H,154,184)(H,155,196)(H4,127,128,131)(H4,129,130,132)/t53-,54-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,91+,92+/m1/s1	N1[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC=2C=CC(=CC2)O)C(=O)N)=O)CSSC[C@H]3C(N[C@@H]4C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N5[C@@H](C[C@@H](O)C5)C1=O)=O)CC(N)=O)=O)CSSC[C@@H](C(N[C@H](C(N6[C@@H](C[C@@H](O)C6)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N3)=O)CC(=O)N)=O)CC7=CC=C(C=C7)O)=O)CO)=O)[C@H](O)C)=O)=O)CO)=O)NC([C@@H](NC([C@@H](NC(CNC([C@@H]8C[C@@H](O)CN8C([C@@H](NC([C@@H](NC([C@H](CSSC4)N)=O)CCCCN)=O)CO)=O)=O)=O)CO)=O)CO)=O)=O)CO)=O)CCCNC(N)=N)=O)=O)=O)CCCNC(N)=N)=O)CCCCN)=O)[C@H](O)C)=O)CC9=CC=C(C=C9)O	C120H182N38O43S6	3037.359		chebi:15841	chebi:35489	chebi:24533		pmid	2155125	1440648	9531444	10720104	7925595	8394704	8960859	10943696;	;formula	C120H182N38O43S6;	;reaxys	28633428
chebi:111257				N-[(4-methylphenyl)methylideneamino]-2-(3-pyridinyl)-4-quinolinecarboxamide		SNBQNDVQCIVCRR-UHFFFAOYSA-N	C23H18N4O	InChI=1S/C23H18N4O/c1-16-8-10-17(11-9-16)14-25-27-23(28)20-13-22(18-5-4-12-24-15-18)26-21-7-3-2-6-19(20)21/h2-15H,1H3,(H,27,28)	CC1=CC=C(C=C1)C=NNC(=O)C2=CC(=NC3=CC=CC=C32)C4=CN=CC=C4	366.416				lincs	LSM-22713;	;formula	C23H18N4O
chebi:116923				1-[4-[2-(2,5-dimethyl-1-pyrrolyl)ethyl]-1-piperazinyl]-2-[[3-(4-morpholinyl)-2-quinoxalinyl]thio]ethanone		InChI=1S/C26H34N6O2S/c1-20-7-8-21(2)32(20)14-11-29-9-12-30(13-10-29)24(33)19-35-26-25(31-15-17-34-18-16-31)27-22-5-3-4-6-23(22)28-26/h3-8H,9-19H2,1-2H3	SYHDAUHOTVVALH-UHFFFAOYSA-N	494.654	CC1=CC=C(N1CCN2CCN(CC2)C(=O)CSC3=NC4=CC=CC=C4N=C3N5CCOCC5)C	C26H34N6O2S				lincs	LSM-28373;	;formula	C26H34N6O2S
chebi:115884				N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		COGTYPOCQQQYGQ-JBYIUTFZSA-N	C24H39N3O4	InChI=1S/C24H39N3O4/c1-7-9-23(28)25-19-10-11-21-20(13-19)24(29)26(5)15-22(30-6)17(3)14-27(12-8-2)18(4)16-31-21/h10-11,13,17-18,22H,7-9,12,14-16H2,1-6H3,(H,25,28)/t17-,18-,22-/m1/s1	433.585	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CCC)C		chebi:24995		lincs	LSM-27341;	;formula	C24H39N3O4
chebi:53690				beta-D-GlcpA-(1->3)-alpha-D-GalpA-(1->2)-L-Rhap		C18H28O17	C[C@@H]1OC(O)[C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O	beta-D-glucuronosyl-(1->3)-alpha-D-galacturonosyl-(1->2)-6-deoxy-L-mannose	beta-D-glucopyranuronosyl-(1->3)-alpha-D-galactopyranuronosyl-(1->2)-6-deoxy-L-mannopyranose	516.40470	beta-D-glucuronosyl-(1->3)-alpha-D-galacturonosyl-(1->2)-L-rhamnose	ZQXWNXNNCNMCTA-ZYFRMAFHSA-N	InChI=1S/C18H28O17/c1-2-3(19)5(21)13(16(30)31-2)35-18-9(25)10(8(24)12(34-18)15(28)29)32-17-7(23)4(20)6(22)11(33-17)14(26)27/h2-13,16-25,30H,1H3,(H,26,27)(H,28,29)/t2-,3-,4-,5+,6-,7+,8+,9+,10-,11-,12-,13+,16?,17+,18+/m0/s1	beta-D-GlcA-(1->3)-alpha-D-GalA-(1->2)-L-Rha	O-beta-(D-glucopyranosyluronic acid)-(1->3)-O-alpha-(D-galactopyranosyluronic acid)-(1->2)-L-rhamnopyranose				reaxys	5786279;	;formula	C18H28O17;	;pmid	16937053
chebi:34463				5alpha-Androstane-3,11,17-trione		VRHVOUYZPKSINF-XNTXBEAUSA-N	302.409	5alpha-Androstane-3,11,17-trione	C19H26O3	InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-14,17H,3-10H2,1-2H3/t11-,13-,14-,17+,18-,19-/m0/s1	C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O				cas	1482-70-8;	;kegg	C14269;	;formula	C19H26O3
chebi:89517				PC(14:0/20:3(5Z,8Z,11Z))		(2-{[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium	GPCho(14:0/20:3n9)	C([C@@](COC(CCCCCCCCCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC(14:0/20:3n9)	Phosphatidylcholine(14:0/20:3)	PC(14:0/20:3w9)	Phosphatidylcholine(14:0/20:3w9)	GPCho(34:3)	GPCho(14:0/20:3w9)	PC(34:3)	Lecithin	GPCho(14:0/20:3)	756.046	Phosphatidylcholine(34:3)	C42H78NO8P	PC aa C34:3	XWHIBISICRMDDW-ZLBNXBDKSA-N	Phosphatidylcholine(14:0/20:3n9)	InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h19-20,22-23,27,29,40H,6-18,21,24-26,28,30-39H2,1-5H3/b20-19-,23-22-,29-27-/t40-/m1/s1	PC(14:0/20:3)	1-Myristoyl-2-meadoyl-sn-glycero-3-phosphocholine		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07881;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C42H78NO8P;	;pmid	24023812
chebi:21787				N-seryl-glycosylphosphatidylinositolethanolamine				chebi:24409		formula	
chebi:103811				(2S)-2-[(4R,5R)-8-[2-(2-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3F)O[C@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	WFHCWVTWIFSLHF-WENCSYSZSA-N	InChI=1S/C29H37FN2O5S/c1-21-17-32(22(2)20-33)38(34,35)29-11-9-23(8-10-25-6-4-5-7-26(25)30)16-27(29)37-28(21)19-31(3)18-24-12-14-36-15-13-24/h4-7,9,11,16,21-22,24,28,33H,12-15,17-20H2,1-3H3/t21-,22+,28+/m1/s1	544.680	C29H37FN2O5S				lincs	LSM-15155;	;formula	C29H37FN2O5S
chebi:65028				ribostamycin(4+)		ribostamycin	InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/p+4/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1	C17H38N4O10	NSKGQURZWSPSBC-VVPCINPTSA-R	ribostamycin(4+)	(1R,2R,3S,4R,6S)-4,6-diazaniumyl-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diazaniumyl-2,6-dideoxy-alpha-D-glucopyranoside	[H][C@]1(O[C@H](CO)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+]	458.50440				pmid	17482823;	;formula	C17H38N4O10;	;metacyc	CPD-14143
chebi:119055				3-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]benzamide		C20H27FN4O3	CC(C)C1=CN(N=N1)CC[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)C3=CC(=CC=C3)F	QKYXERGZTDIPLJ-AOIWGVFYSA-N	390.453	InChI=1S/C20H27FN4O3/c1-13(2)18-11-25(24-23-18)9-8-16-6-7-17(19(12-26)28-16)22-20(27)14-4-3-5-15(21)10-14/h3-5,10-11,13,16-17,19,26H,6-9,12H2,1-2H3,(H,22,27)/t16-,17+,19+/m1/s1				lincs	LSM-30504;	;formula	C20H27FN4O3
chebi:93770				hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate		CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)[O-]	318.221	C9H22NO7P2	MPBVHIBUJCELCL-UHFFFAOYSA-M	InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)/p-1		chebi:77383		lincs	LSM-4279;	;formula	C9H22NO7P2
chebi:62644				alpha-D-Glcp-(1->3)-[alpha-D-Glcp-(1->3)-alpha-D-GalpNAc-(1->4)-alpha-D-Glcp-(1->4)]-alpha-D-GalpNAc-(1->4)-alpha-D-Manp		CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](NC(C)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	alpha-D-Glc-(1->3)-[alpha-D-Glc-(1->3)-alpha-D-GalNAc-(1->4)-alpha-D-Glc-(1->4)]-alpha-D-GalNAc-(1->4)-alpha-D-Man	1072.96270	alpha-D-glucosyl-(1->3)-[alpha-D-glucosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-glucosyl-(1->4)]-N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-mannose	alpha-D-glucopyranosyl-(1->3)-[alpha-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)]-2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->4)-alpha-D-mannopyranose	InChI=1S/C40H68N2O31/c1-9(49)41-17-33(72-38-27(59)22(54)19(51)11(3-43)65-38)21(53)13(5-45)64-36(17)70-31-15(7-47)68-40(29(61)25(31)57)71-32-16(8-48)67-37(69-30-14(6-46)63-35(62)26(58)24(30)56)18(42-10(2)50)34(32)73-39-28(60)23(55)20(52)12(4-44)66-39/h11-40,43-48,51-62H,3-8H2,1-2H3,(H,41,49)(H,42,50)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24-,25-,26+,27-,28-,29-,30-,31-,32+,33-,34-,35+,36+,37+,38+,39+,40-/m1/s1	TXWRIHIPENPKBW-FHAYVMRFSA-N	C40H68N2O31				pmid	21609839;	;formula	C40H68N2O31
chebi:33875				altraric acid derivative		altraric acids	talaric acids	altraric acid derivatives		chebi:63438		formula	
chebi:30439				thallium(3+)		Tl(3+)	InChI=1S/Tl/q+3	thallium(3+) ion	204.38330	[Tl+3]	thallium(III) cation	Thallium, ion	Tl	XWVKTOHUMPLABF-UHFFFAOYSA-N	thallium(3+)		chebi:37109		cas	14627-67-9;	;formula	Tl
chebi:83778				1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	1,2-didocosahexaenoyl-sn-glycero-3-phosphate	C47H69O8P	793.01970	(2R)-3-(phosphonooxy)propane-1,2-diyl (4Z,7Z,10Z,13Z,16Z,19Z,4'Z,7'Z,10'Z,13'Z,16'Z,19'Z)bis-docosa-4,7,10,13,16,19-hexaenoate	PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	YUDIFVLBAGUYSQ-LKFRDWELSA-N	PA(22:6/22:6)	1,2-di-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphate	InChI=1S/C47H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,45H,3-4,9-10,15-16,21-22,27-28,33-34,39-44H2,1-2H3,(H2,50,51,52)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t45-/m1/s1		chebi:29089		formula	C47H69O8P;	;lipid_maps_instance	LMGP10010041
chebi:66148				komaroviquinone		360.44400	C21H28O5	(4aS,10S,11aS)-10-hydroxy-7-methoxy-1,1-dimethyl-8-(propan-2-yl)-1,2,3,4,5,10,11,11a-octahydro-4a,10-epoxydibenzo[a,d][7]annulene-6,9-dione	DUWHKUPNNGPNFK-ZEWGMFERSA-N	[H][C@@]12C[C@]3(O)O[C@@]1(CCCC2(C)C)CC1=C3C(=O)C(C(C)C)=C(OC)C1=O	InChI=1S/C21H28O5/c1-11(2)14-17(23)15-12(16(22)18(14)25-5)9-20-8-6-7-19(3,4)13(20)10-21(15,24)26-20/h11,13,24H,6-10H2,1-5H3/t13-,20-,21-/m0/s1	(+)-komaroviquinone		chebi:25830	chebi:38131		pmid	19461991	16149801	16304182	12542361;	;formula	C21H28O5;	;reaxys	9438711
chebi:105901				5-chloro-3-[[2-(4-ethoxycarbonyl-1-piperazinyl)-1-oxoethyl]amino]-1H-indole-2-carboxylic acid methyl ester		C19H23ClN4O5	JAPDWJJDLBPWSC-UHFFFAOYSA-N	422.863	InChI=1S/C19H23ClN4O5/c1-3-29-19(27)24-8-6-23(7-9-24)11-15(25)22-16-13-10-12(20)4-5-14(13)21-17(16)18(26)28-2/h4-5,10,21H,3,6-9,11H2,1-2H3,(H,22,25)	CCOC(=O)N1CCN(CC1)CC(=O)NC2=C(NC3=C2C=C(C=C3)Cl)C(=O)OC		chebi:46867		lincs	LSM-17262;	;formula	C19H23ClN4O5
chebi:76356				(3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA(4-)		JJCGUWRDULVWQG-DRXNPIJBSA-J	(S)-3-OH-C24:6-CoA(4-)	InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t33-,34+,38+,39+,40-,44+/m0/s1	C45H66N7O18P3S	(S)-3-hydroxy-(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(S)-3-hydroxy-(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-coenzyme A(4-)	1118.02800	(S)-3-hydroxy-(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA(4-)	(3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-coenzyme A(4-)		chebi:57318		formula	C45H66N7O18P3S
chebi:46712				positronium protide		(1)HPs	Ps(1)H	*[1H]	p(+)e(-)e(+)e(-)	1.00783	H		chebi:46711		formula	H
chebi:6640				Magnesium salicylate		Magnesium salicylate anhydrous	MQHWFIOJQSCFNM-UHFFFAOYSA-L	Oc1ccccc1C(=O)O[Mg]OC(=O)c1ccccc1O	298.531	InChI=1S/2C7H6O3.Mg/c2*8-6-4-2-1-3-5(6)7(9)10;/h2*1-4,8H,(H,9,10);/q;;+2/p-2	C14H10MgO6	Magnesium salicylate				cas	18917-89-0;	;kegg	C07995;	;formula	C14H10MgO6
chebi:72189				phosphatidylserine O-34:6(1-)		C40H67NO9P	736.9350	phosphatidylserine(O-34:6)	PS O-34:6	[NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO[*])O[*])C([O-])=O	PS(O-34:6)		chebi:68490		formula	C40H67NO9P
chebi:98236				N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide		InChI=1S/C30H45N3O7S/c1-21-18-33(22(2)20-34)30(35)27-17-24(31-41(36,37)26-13-11-25(38-6)12-14-26)10-15-28(27)40-23(3)9-7-8-16-39-29(21)19-32(4)5/h10-15,17,21-23,29,31,34H,7-9,16,18-20H2,1-6H3/t21-,22+,23-,29+/m0/s1	C30H45N3O7S	IVNRRFOIDKKMKL-LQZKXZFMSA-N	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C	591.761		chebi:24995		lincs	LSM-9615;	;formula	C30H45N3O7S
chebi:75031				1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoserine(1-)		C40H73NO10P	1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-L-serine	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC	(2S,8R,18Z,21Z)-2-azaniumyl-5-oxido-10-oxo-8-[(hexadecanoyloxy)methyl]-4,6,9-trioxa-5-phosphaheptacosa-18,21-dien-1-oate 5-oxide	1-hexadecanoyl-2-(9Z,12Z)-octadecadienoyl-sn-glycero-3-phosphoserine(1-)	758.98210	ZGNVQERQNSXHHO-AOGDOVIASA-M	1-C16:0-2-C18:2(omega-6)-phosphatidylserine(1-)	InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37H,3-10,12,14-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b13-11-,18-17-/t36-,37+/m1/s1		chebi:72059		formula	C40H73NO10P
chebi:109104				1-[1-(4-methylphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea		InChI=1S/C18H21N3S/c1-14-8-10-17(11-9-14)15(2)20-21-18(22)19-13-12-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H2,19,21,22)	CC1=CC=C(C=C1)C(=NNC(=S)NCCC2=CC=CC=C2)C	C18H21N3S	XVYRUUGWAWBZML-UHFFFAOYSA-N	311.446				lincs	LSM-20502;	;formula	C18H21N3S
chebi:66127				juglanin B		(9S)-16-methoxytricyclo[12.3.1.1(2,6)]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,17-triol	C20H24O4	InChI=1S/C20H24O4/c1-24-19-12-14-4-2-3-5-15(21)8-6-13-7-9-18(22)16(10-13)17(11-14)20(19)23/h7,9-12,15,21-23H,2-6,8H2,1H3/t15-/m0/s1	COc1cc2CCCC[C@H](O)CCc3ccc(O)c(c3)-c(c2)c1O	AVDQDLSGSIPLPN-HNNXBMFYSA-N	328.40220		chebi:51683	chebi:35681		patent	CN101637501;	;pmid	18496782	19606417;	;formula	C20H24O4
chebi:16413		chebi:1028	chebi:11532	chebi:19486		but-2-yne-1,4-diol		DLDJFQGPPSQZKI-UHFFFAOYSA-N	but-2-yne-1,4-diol	C4H6O2	bis(hydroxymethyl)acetylene	2-Butyne-1,4-diol	OCC#CCO	1,4-dihydroxy-2-butyne	86.08924	1,4-dimethoxyacetylene	InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2		chebi:22970		cas	110-65-6;	;kegg	C02497;	;reaxys	1071237;	;formula	C4H6O2
chebi:127193				(6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		389.266	CS(=O)(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br	CWJBQADCDQSGJH-SCRDCRAPSA-N	InChI=1S/C14H17BrN2O4S/c1-22(20,21)16-6-11-14(9-2-4-10(15)5-3-9)12(8-18)17(11)13(19)7-16/h2-5,11-12,14,18H,6-8H2,1H3/t11-,12+,14-/m0/s1	C14H17BrN2O4S				lincs	LSM-38753;	;formula	C14H17BrN2O4S
chebi:122228				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[2-(4-morpholinyl)-1-oxoethyl]amino]ethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide		C1C[C@@H]([C@H](O[C@H]1CCNC(=O)CN2CCOCC2)CO)NC(=O)CC3=CC=CC=N3	C21H32N4O5	InChI=1S/C21H32N4O5/c26-15-19-18(24-20(27)13-16-3-1-2-7-22-16)5-4-17(30-19)6-8-23-21(28)14-25-9-11-29-12-10-25/h1-3,7,17-19,26H,4-6,8-15H2,(H,23,28)(H,24,27)/t17-,18+,19-/m1/s1	420.503	CAYTZIHCJIWWNW-CEXWTWQISA-N		chebi:22475		lincs	LSM-33671;	;formula	C21H32N4O5
chebi:85583				phosphatidylcholine O-42:1		PC(O-42:1)	phosphatidylcholine(O-42:1)	858.3053	C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*]	GPCho(O-42:1)	C50H100NO7P	PC O-42:1		chebi:68489		formula	C50H100NO7P
chebi:118131				[(2S,3S,6S)-3-amino-6-[2-[4-[(dimethylamino)methyl]-1-triazolyl]ethyl]-2-oxanyl]methanol		283.370	InChI=1S/C13H25N5O2/c1-17(2)7-10-8-18(16-15-10)6-5-11-3-4-12(14)13(9-19)20-11/h8,11-13,19H,3-7,9,14H2,1-2H3/t11-,12-,13+/m0/s1	C13H25N5O2	CN(C)CC1=CN(N=N1)CC[C@@H]2CC[C@@H]([C@H](O2)CO)N	RSSFQYFOHBQLRO-RWMBFGLXSA-N				lincs	LSM-29580;	;formula	C13H25N5O2
chebi:81551				bacteriochlorophyllide d		C31H28MgN4O4R2	C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6*)=O)C(=C4C)C*)C(=C2C)C(O)C	544.885				kegg	C18160;	;formula	C31H28MgN4O4R2
chebi:95699				(2R)-2-[(4R,5S)-4-methyl-5-[[methyl(4-oxanylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C26H40N2O5S	492.673	InChI=1S/C26H40N2O5S/c1-5-6-7-8-22-9-10-26-24(15-22)33-25(18-27(4)17-23-11-13-32-14-12-23)20(2)16-28(21(3)19-29)34(26,30)31/h9-10,15,20-21,23,25,29H,5-6,11-14,16-19H2,1-4H3/t20-,21-,25-/m1/s1	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)CC3CCOCC3)C)[C@H](C)CO	YPWSXDREONXLFW-DNRQZRRGSA-N		chebi:35618		lincs	LSM-7078;	;formula	C26H40N2O5S
chebi:108002				6-chloro-4-hydroxy-3-(phenylmethyl)-1H-quinolin-2-one		C16H12ClNO2	InChI=1S/C16H12ClNO2/c17-11-6-7-14-12(9-11)15(19)13(16(20)18-14)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,18,19,20)	C1=CC=C(C=C1)CC2=C(C3=C(C=CC(=C3)Cl)NC2=O)O	285.726	UPOCVBGJUWKZNY-UHFFFAOYSA-N				lincs	LSM-19379;	;formula	C16H12ClNO2
chebi:102635				LSM-13982		InChI=1S/C21H24N2O4/c1-27-21(26)19-15(13-24)17-12-23-16(8-5-9-18(23)25)20(19)22(17)11-10-14-6-3-2-4-7-14/h2-9,15,17,19-20,24H,10-13H2,1H3/t15-,17-,19+,20+/m1/s1	COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=O)C=CC=C3[C@@H]1N2CCC4=CC=CC=C4)CO	C21H24N2O4	YMDLGNDEUAJUCM-BEKAIBRUSA-N	368.427		chebi:32877		lincs	LSM-13982;	;formula	C21H24N2O4
chebi:111249				2-methoxy-6-[[[4-(2-methoxyphenyl)-1-piperazinyl]amino]methylidene]-1-cyclohexa-2,4-dienone		InChI=1S/C19H23N3O3/c1-24-17-8-4-3-7-16(17)21-10-12-22(13-11-21)20-14-15-6-5-9-18(25-2)19(15)23/h3-9,14,20H,10-13H2,1-2H3	COC1=CC=CC=C1N2CCN(CC2)NC=C3C=CC=C(C3=O)OC	C19H23N3O3	UDIFRINUKATIQP-UHFFFAOYSA-N	341.405				lincs	LSM-22705;	;formula	C19H23N3O3
chebi:58517				3,4-dehydrothiomorpholine-3-carboxylate		HRXJCQXGAHSUJC-UHFFFAOYSA-M	InChI=1S/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)/p-1	C5H6NO2S	5,6-dihydro-2H-1,4-thiazine-3-carboxylate	144.17200	[O-]C(=O)C1=NCCSC1		chebi:35757		formula	C5H6NO2S
chebi:116391				2-[(2,2-dichloro-3,3-dimethylcyclopropyl)methylthio]-1H-benzimidazole		CC1(C(C1(Cl)Cl)CSC2=NC3=CC=CC=C3N2)C	301.236	C13H14Cl2N2S	INLJVXVSKYGJAY-UHFFFAOYSA-N	InChI=1S/C13H14Cl2N2S/c1-12(2)10(13(12,14)15)7-18-11-16-8-5-3-4-6-9(8)17-11/h3-6,10H,7H2,1-2H3,(H,16,17)				lincs	LSM-27845;	;formula	C13H14Cl2N2S
chebi:83269				(R)-oxathiapiprolin		IAQLCKZJGNTRDO-LJQANCHMSA-N	1-(4-{4-[(5R)-5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone	InChI=1S/C24H22F5N5O2S/c1-13-9-20(24(27,28)29)31-34(13)11-21(35)33-7-5-14(6-8-33)23-30-18(12-37-23)17-10-19(36-32-17)22-15(25)3-2-4-16(22)26/h2-4,9,12,14,19H,5-8,10-11H2,1H3/t19-/m1/s1	539.52100	C24H22F5N5O2S	Cc1cc(nn1CC(=O)N1CCC(CC1)c1nc(cs1)C1=NO[C@H](C1)c1c(F)cccc1F)C(F)(F)F		chebi:83271		reaxys	13087446;	;formula	C24H22F5N5O2S
chebi:62557				alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)-D-Manp		OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](OC[C@H]5OC(O)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose	alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-D-mannose	C30H52O26	828.71830	alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-D-Man	InChI=1S/C30H52O26/c31-1-6-11(32)17(38)22(43)27(53-6)49-3-8-13(34)19(40)24(45)29(55-8)51-5-10-15(36)20(41)25(46)30(56-10)50-4-9-14(35)18(39)23(44)28(54-9)48-2-7-12(33)16(37)21(42)26(47)52-7/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27+,28+,29+,30+/m1/s1	JKJNEIZIUZSCIE-LVHGYZJTSA-N				pmid	8898075;	;formula	C30H52O26
chebi:50116				4-hydroxy-3-octaprenylbenzoic acid		InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+	UTIBHEBNILDQKX-LQOKPSQISA-N	C47H70O3	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(ccc1O)C(O)=O	683.05690	4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzoic acid		chebi:25389		kegg	C05809;	;formula	C47H70O3
chebi:35862				bacitracin A		N-({(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl}carbonyl)-L-leucyl-D-alpha-glutamyl-N-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]-L-isoleucinamide	Bacitracin F, 1-(N-((2-(1-amino-2-methylbutyl)-4,5-dihydro-4-thiazolyl)carbonyl)-l-leucine)-	CLKOFPXJLQSYAH-ABRJDSQDSA-N	CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@@H](C)CC	InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1	C66H103N17O16S	1422.69300	Bacitracin A2a		chebi:15841	chebi:24613		cas	22601-59-8;	;kegg	C15482;	;reaxys	8969478;	;formula	C66H103N17O16S
chebi:584020		chebi:6893		methysergide		(8R)-N-[1-hydroxymethyl(propyl)]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide	1-Methyllysergic acid butanolamide	methysergide	C21H27N3O2	9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethylergoline-8-carboxamide	Methysergide	N-(1-(Hydroxymethyl)propyl)-1-methyl-dextro-(+)-lysergamide	metisergida	1-Methylmethylergonovine	methysergidum	1-Methyl-dextro-lysergic acid (+)-1-hydroxy-2-butylamide	InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15?,19-/m1/s1	(+)-N-(1-(Hydroxymethyl)propyl)-1-methyl-D-lysergamide	1-Methyl-D-lysergic acid butanolamide	353.45810	[H][C@@]12Cc3cn(C)c4cccc(C1=C[C@H](CN2C)C(=O)NC(CC)CO)c34	KPJZHOPZRAFDTN-NQUBZZJWSA-N	(+)-9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethylergoline-8beta-carboxamide		chebi:29347		beilstein	765986;	;kegg	C07199	D02357;	;formula	C21H27N3O2	353.45810;	;drugbank	DB00247;	;cas	361-37-5;	;patent	GB854569	US3113133
chebi:58005				N-amidino-L-aspartate(1-)		VVHOUVWJCQOYGG-REOHCLBHSA-M	InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/p-1/t2-/m0/s1	NC(=[NH2+])N[C@@H](CC([O-])=O)C([O-])=O	(2S)-2-{[amino(iminio)methyl]amino}butanedioate	174.13470	C5H8N3O4		chebi:59814		formula	C5H8N3O4
chebi:175763				2-trans,6-trans-farnesyl diphosphate(3-)		farnesyl pyrophosphate(3-)	trans,trans-farnesyl diphosphate(3-)	InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11+	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O	(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl diphosphate	VWFJDQUYCIWHTN-YFVJMOTDSA-K	(2E,6E)-farnesyl diphosphate(3-)	(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl (phosphonatooxy)phosphonate	379.30230	(2-trans,6-trans)-farnesyl diphosphate(3-)	(E,E)-farnesyl diphosphate(3-)	C15H25O7P2	(2E,6E)-farnesyl diphosphate				formula	C15H25O7P2
chebi:120614				LSM-32057		C21H17ClN2O5S2	InChI=1S/C21H17ClN2O5S2/c22-8-3-1-7(2-4-8)12-13-9-5-10(16(13)30-18-17(12)31-21(29)23-18)15-14(9)19(27)24(20(15)28)6-11(25)26/h1-4,9-10,12-16H,5-6H2,(H,23,29)(H,25,26)	C1C2C3C(C1C4C2C(=O)N(C4=O)CC(=O)O)SC5=C(C3C6=CC=C(C=C6)Cl)SC(=O)N5	476.956	FXXPMNMDMFDBKP-UHFFFAOYSA-N				lincs	LSM-32057;	;formula	C21H17ClN2O5S2
chebi:129173				LSM-40724		CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4	InChI=1S/C22H24N2O4S/c1-2-6-16-9-11-17(12-10-16)22-19-13-23(14-21(26)24(19)20(22)15-25)29(27,28)18-7-4-3-5-8-18/h2-12,19-20,22,25H,13-15H2,1H3/t19-,20+,22+/m0/s1	412.504	GMPJODBFNFLBBI-TUNNFDKTSA-N	C22H24N2O4S				lincs	LSM-40724;	;formula	C22H24N2O4S
chebi:82094				Nitrilacarb		197.23430	CNC(=O)O\\N=C\\C(C)(C)CCC#N	FWISWWONCDDGEX-KPKJPENVSA-N	InChI=1S/C9H15N3O2/c1-9(2,5-4-6-10)7-12-14-8(13)11-3/h7H,4-5H2,1-3H3,(H,11,13)/b12-7+	C9H15N3O2		chebi:36816		cas	29672-19-3;	;kegg	C18954;	;formula	C9H15N3O2
chebi:110971				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		595.793	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)S(=O)(=O)C	XEPWKRSQLBTXFU-SQVYLTPJSA-N	C30H49N3O7S	InChI=1S/C30H49N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h14-15,17,21-24,28,34H,6-13,16,18-20H2,1-5H3,(H,31,35)/t21-,22-,23+,28-/m1/s1		chebi:24995		lincs	LSM-22415;	;formula	C30H49N3O7S
chebi:53316				poly(fluorene-2,7-diyl) macromolecule		poly(9H-fluorene-2,7-diyl)	poly(fluorene-2,7-diyl)	(C13H8)n				formula	(C13H8)n
chebi:81942				pyrazophos		CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C	C14H20N3O5PS	JOOMJVFZQRQWKR-UHFFFAOYSA-N	InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3	O-6-ethoxycarbonyl-5-methylpyrazolo[1,5-a]pyrimidin-2-yl O,O-diethyl phosphorothioate	O,O-Diethyl O-(5-methyl-6-(ethoxycarbonyl)-pyrazolo-(1,5-a)-pyrimid-2-yl)-thionophosphate	373.36400	ethyl 2-[(diethoxyphosphorothioyl)oxy]-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate	2-(O,O-Diethylthionophosphoryl)-5-methyl-6-carbethoxy-pyrazolo-(1,5a)pyrimidine	Ethyl 2-((diethoxyphosphinothioyl)oxy)-5-methylpyrazolo(1,5-a)pyrimidine-6-carboxylate		chebi:23990		cas	13457-18-6;	;kegg	C18761;	;formula	C14H20N3O5PS;	;pesticides	pyrazophos;	;agr	IND83071499	IND87068666;	;patent	EP0111747;	;pmid	1063720	2742999	7881218;	;reaxys	577209
chebi:101960				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		InChI=1S/C30H34N2O6S/c1-21-6-5-9-27(16-21)39(35,36)32-18-25(33)19-37-20-29-28(32)15-14-26(38-29)17-30(34)31-24-12-10-23(11-13-24)22-7-3-2-4-8-22/h2-13,16,25-26,28-29,33H,14-15,17-20H2,1H3,(H,31,34)/t25-,26+,28+,29-/m0/s1	CC1=CC(=CC=C1)S(=O)(=O)N2C[C@@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)NC4=CC=C(C=C4)C5=CC=CC=C5)O	C30H34N2O6S	550.668	LOPBZILAZMWERO-MFACLRLHSA-N				lincs	LSM-13321;	;formula	C30H34N2O6S
chebi:5817				Hydroxyvernolide		OCC(=C)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC\\C(CO[C@H]3O)=C\\[C@H]2OC(=O)C(=C)[C@H]12	Hydroxyvernolide	C19H22O8	VPZCNCFYAPSUAL-LQLHESBKSA-N	378.374	InChI=1S/C19H22O8/c1-9(7-20)16(21)26-13-6-19-14(27-19)4-3-11(8-24-18(19)23)5-12-15(13)10(2)17(22)25-12/h5,12-15,18,20,23H,1-4,6-8H2/b11-5-/t12-,13+,14-,15+,18-,19-/m1/s1		chebi:61355		cas	27470-84-4;	;kegg	C09477;	;knapsack	C00003301;	;formula	C19H22O8
chebi:65793				diinsinin		704.63030	InChI=1S/C36H32O15/c37-13-27-31(44)32(45)33(46)35(49-27)47-17-8-21(41)28-18-12-36(50-25(28)9-17,15-3-6-19(39)20(40)7-15)51-26-11-23(43)30-22(42)10-24(48-34(30)29(18)26)14-1-4-16(38)5-2-14/h1-9,11,18,24,27,31-33,35,37-41,43-46H,10,12-13H2/t18-,24-,27-,31-,32+,33-,35-,36-/m1/s1	(2R,8R,14R)-8-(3,4-dihydroxyphenyl)-5,13-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H,14H-8,14-methanochromeno[7,8-d][1,3]benzodioxocin-11-yl beta-D-glucopyranoside	5,7,3',4'-tetrahydroxyflavanyl-7-O-beta-glucosyl-(4beta-8;2beta-O-7)-naringenin	FTKAVFCYTQUGTN-BNDLDUQUSA-N	[H][C@@]1(CC(=O)c2c(O)cc3O[C@]4(C[C@]([H])(c5c(O)cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5O4)c3c2O1)c1ccc(O)c(O)c1)c1ccc(O)cc1	C36H32O15		chebi:22798		cas	176739-80-3;	;pmid	8786365;	;formula	C36H32O15
chebi:74358				(11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA		11cis,14cis,17cis,20cis,23cis-hexacosapentaenoyl-CoA	(11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-coenzyme A	C47H76N7O17P3S	C26:5(omega-3)-CoA	1136.12900	11cis,14cis,17cis,20cis,23cis-hexacosapentaenoyl-coenzyme A	C26:5(omega-3)-coenzyme A	UFOLUPGZIVIRNI-NXZKYKDTSA-N	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C47H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,34-36,40-42,46,57-58H,4,7,10,13,16,19-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b6-5-,9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:61910	chebi:51006		formula	C47H76N7O17P3S
chebi:67489				2S-Isopropenyl-4,8-dimethoxy-5-hydroxy-6-methyl-2,3-dihydrobenzo[1,2-b:5,4-b']difuran		InChI=1S/C16H18O5/c1-7(2)10-6-9-13(18-4)11-12(17)8(3)20-15(11)16(19-5)14(9)21-10/h10,17H,1,6H2,2-5H3/t10-/m0/s1	290.31110	RHTKCQDFRWJEIX-JTQLQIEISA-N	C16H18O5	COc1c2C[C@H](Oc2c(OC)c2oc(C)c(O)c12)C(C)=C				pmid	21504148;	;formula	C16H18O5
chebi:85222				N,1-dioleoyl-sn-glycero-3-phosphoethanolamine(1-)		CCCCCCCC\\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\\C=C/CCCCCCCC	UQJFAJZAVYKPEN-NYVOMTAGSA-M	1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(N-(9Z-octadecenoyl))-ethanolamine	C41H77NO8P	InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)42-35-36-49-51(46,47)50-38-39(43)37-48-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39,43H,3-16,21-38H2,1-2H3,(H,42,44)(H,46,47)/p-1/b19-17-,20-18-/t39-/m1/s1	743.02630	(2R)-2-hydroxy-3-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-{[(9Z)-octadec-9-enoyl]amino}ethyl phosphate		chebi:85216		pmid	16818490;	;formula	C41H77NO8P
chebi:120423				N-[1-[(4-methylphenyl)methyl]-2-benzimidazolyl]-2-furancarboxamide		331.369	InChI=1S/C20H17N3O2/c1-14-8-10-15(11-9-14)13-23-17-6-3-2-5-16(17)21-20(23)22-19(24)18-7-4-12-25-18/h2-12H,13H2,1H3,(H,21,22,24)	CC1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2NC(=O)C4=CC=CO4	C20H17N3O2	LHERJLPNWIFDNT-UHFFFAOYSA-N				lincs	LSM-31866;	;formula	C20H17N3O2
chebi:83945				diazaborine		InChI=1S/C14H13BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10,18H,1H3	UQIDNSKBUXCODH-UHFFFAOYSA-N	C14H13BN2O3S	Cc1ccc(cc1)S(=O)(=O)N1N=Cc2ccccc2B1O	2-[(4-methylphenyl)sulfonyl]-2,3,1-benzodiazaborinin-1(2H)-ol	300.14100		chebi:35358		wikipedia	Diazaborine;	;metacyc	CPD0-1228;	;pmid	11477081	11491286	24371142	10027962	10903515	9341149;	;formula	C14H13BN2O3S;	;reaxys	624363
chebi:75970				2'-phospho-cyclic ADP-ribose(3-)		FUQPZSKOSARDNY-KEOHHSTQSA-K	cADPRP	cyclic adenosine diphosphate ribose phosphate	2'-phospho-cyclic ADP-ribose	C15H19N5O16P3	618.25650	Nc1[n+]2cnc3n(cnc13)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]2[C@H](O)[C@@H]3O)[C@@H](O)[C@H]1OP([O-])([O-])=O	InChI=1S/C15H22N5O16P3/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(33-14)1-31-38(27,28)36-39(29,30)32-2-6-9(22)11(35-37(24,25)26)15(34-6)20(13)3-17-7/h3-6,8-11,14-16,21-23H,1-2H2,(H4,24,25,26,27,28,29,30)/p-3/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1				pmid	16690024	11829748;	;metacyc	CPD-15008;	;formula	C15H19N5O16P3;	;reaxys	7681029
chebi:94395				LSM-5075		1664.895	NSFFHOGKXHRQEW-IGZQDAKXSA-N	InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/t26?,30-,31-,32-,33+,34+,35+,39+,45+,47-,48-,49-,51-,52-,53+,71-,72+/m0/s1	C72H85N19O18S5	CCC(C)[C@H]1C(=O)N[C@H](C(=O)NC(=C)C(=O)N[C@H](C(=O)N[C@]23CCC(=N[C@H]2C4=CSC(=N4)[C@H]([C@H](OC(=O)C5=NC6=C(C=C[C@H]([C@@H]6O)N1)C(=C5)[C@H](C)O)C)NC(=O)C7=CSC(=N7)[C@@H](NC(=O)[C@H]8CSC(=N8)C(=CC)NC(=O)[C@@H](NC(=O)C9=CSC3=N9)[C@@H](C)O)[C@](C)([C@@H](C)O)O)C%10=NC(=CS%10)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C		chebi:23449		lincs	LSM-5075;	;formula	C72H85N19O18S5
chebi:73562				Leu-Asp-Gly		L-Leu-L-Asp-Gly	InChI=1S/C12H21N3O6/c1-6(2)3-7(13)11(20)15-8(4-9(16)17)12(21)14-5-10(18)19/h6-8H,3-5,13H2,1-2H3,(H,14,21)(H,15,20)(H,16,17)(H,18,19)/t7-,8-/m0/s1	303.31160	ULXYQAJWJGLCNR-YUMQZZPRSA-N	CC(C)C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(O)=O	LDG	L-leucyl-L-alpha-aspartylglycine	C12H21N3O6	L-D-G		chebi:47923		formula	C12H21N3O6
chebi:66563				lespeflorin B4		CC(C)=CCc1cc(ccc1O)[C@H]1Oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2C(=O)[C@@H]1O	InChI=1S/C30H36O6/c1-16(2)7-10-19-15-20(11-14-23(19)31)29-28(35)27(34)24-26(33)21(12-8-17(3)4)25(32)22(30(24)36-29)13-9-18(5)6/h7-9,11,14-15,28-29,31-33,35H,10,12-13H2,1-6H3/t28-,29+/m0/s1	C30H36O6	(2R,3R)-3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-6,8-bis(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one	HPUMCKZHBQPWBN-URLMMPGGSA-N	492.60320		chebi:38742	chebi:48039		reaxys	19089538;	;formula	C30H36O6;	;pmid	19132934
chebi:7774				Ondansetron hydrochloride		Ondansetron hydrochloride	Zofran (TN)	C18H19N3O.HCl.2H2O				cas	103639-04-9;	;kegg	D00678;	;formula	C18H19N3O.HCl.2H2O
chebi:83701				8-PAHSA(1-)		8-(palmitoyloxy)octadecanoate	PXZVHHRFDCMNSG-UHFFFAOYSA-M	hexadecanoyl-8-hydroxyoctadecanoate ester	8-(palmitoyloxy)stearate	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCC([O-])=O	C34H65O4	8-(hexadecanoyloxy)octadecanoate	InChI=1S/C34H66O4/c1-3-5-7-9-11-13-14-15-16-17-19-21-27-31-34(37)38-32(29-25-22-23-26-30-33(35)36)28-24-20-18-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,35,36)/p-1	537.87800		chebi:57560		pmid	25303528;	;formula	C34H65O4
chebi:98591				(3S)-2-[(S)-tert-butylsulfinyl]-N-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)-4-(3-pyridin-4-ylphenyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		SOFJTHGIOAEHFZ-VELXTTODSA-N	CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=NC=C4)C(=O)NCC5=CC=CC=C5F	InChI=1S/C32H33FN4O3S/c1-32(2,3)41(40)37-20-25-18-27(31(39)35-19-24-7-4-5-10-26(24)33)36-30(29(25)28(37)13-16-38)23-9-6-8-22(17-23)21-11-14-34-15-12-21/h4-12,14-15,17-18,28,38H,13,16,19-20H2,1-3H3,(H,35,39)/t28-,41-/m0/s1	572.695	C32H33FN4O3S				lincs	LSM-9970;	;formula	C32H33FN4O3S
chebi:63006				magnesium formate dihydrate		150.37040	InChI=1S/2CH2O2.Mg.2H2O/c2*2-1-3;;;/h2*1H,(H,2,3);;2*1H2/q;;+2;;/p-2	O.O.[Mg++].[O-]C=O.[O-]C=O	JGEHGXYXBKVHLW-UHFFFAOYSA-L	C2H6MgO6	magnesium diformate dihydrate	formic acid magnesium salt				cas	6150-82-9;	;beilstein	3725251;	;reaxys	3725251;	;formula	C2H6MgO6
chebi:59113				3-heptadecylveratrole		CCCCCCCCCCCCCCCCCc1cccc(OC)c1OC	InChI=1S/C25H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-21-19-22-24(26-2)25(23)27-3/h19,21-22H,4-18,20H2,1-3H3	AKIPZQOCJIZIPE-UHFFFAOYSA-N	HDV	376.61570	C25H44O2	3-n-heptadecylveratrole	1-heptadecyl-2,3-dimethoxybenzene		chebi:51681		beilstein	3391554;	;cas	72587-79-2;	;reaxys	3391554;	;formula	C25H44O2;	;pmid	3742608
chebi:106812				N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide		C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3	581.791	C28H43N3O6S2	ANVCKVJMNHXGBG-PIXQIBFHSA-N	InChI=1S/C28H43N3O6S2/c1-20-17-31(21(2)19-32)28(33)24-16-23(29(4)5)12-13-25(24)37-22(3)10-7-8-14-36-26(20)18-30(6)39(34,35)27-11-9-15-38-27/h9,11-13,15-16,20-22,26,32H,7-8,10,14,17-19H2,1-6H3/t20-,21-,22-,26-/m1/s1		chebi:24995		lincs	LSM-18167;	;formula	C28H43N3O6S2
chebi:356416				5-ammoniolevulinate		131.12990	InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)	5-azaniumyl-4-oxopentanoate	[NH3+]CC(=O)CCC([O-])=O	C5H9NO3	5-aminolevulinate	5-ammonio-4-oxovalerate	ZGXJTSGNIOSYLO-UHFFFAOYSA-N	5-ammonio-4-oxopentanoate				pmid	14667225;	;formula	C5H9NO3
chebi:68209				Gemmacolide G, (rel)-		657.05900	InChI=1S/C30H37ClO14/c1-12-9-10-19(40-14(3)32)28(8)22(26(44-18(7)36)30(38)13(2)27(37)45-23(30)20(12)31)29(11-39-29)25(43-17(6)35)21(41-15(4)33)24(28)42-16(5)34/h9-10,13,19-26,38H,1,11H2,2-8H3/b10-9+/t13-,19-,20-,21+,22+,23-,24-,25+,26-,28+,29-,30-/m0/s1	CMKNGEIJCJJGAQ-DFOHHMFPSA-N	C30H37ClO14	[H][C@@]12OC(=O)[C@H](C)[C@@]1(O)[C@@H](OC(C)=O)[C@]1([H])[C@@](C)([C@@H](OC(C)=O)\\C=C\\C(=C)[C@@H]2Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]11CO1		chebi:37581		pmid	21721519;	;formula	C30H37ClO14
chebi:127132				4-[(3aS,4R,9bS)-1-[cyclohexyl(oxo)methyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		InChI=1S/C26H29N3O2/c27-15-17-6-8-18(9-7-17)20-10-11-23-22(14-20)25-21(24(16-30)28-23)12-13-29(25)26(31)19-4-2-1-3-5-19/h6-11,14,19,21,24-25,28,30H,1-5,12-13,16H2/t21-,24-,25-/m0/s1	415.528	RPJFVTCWZHMVQZ-TUSQITKMSA-N	C26H29N3O2	C1CCC(CC1)C(=O)N2CC[C@@H]3[C@H]2C4=C(C=CC(=C4)C5=CC=C(C=C5)C#N)N[C@H]3CO				lincs	LSM-38694;	;formula	C26H29N3O2
chebi:9702				tridihexethyl bromide		398.42068	InChI=1S/C21H36NO.BrH/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1	3-cyclohexyl-N,N,N-triethyl-3-hydroxy-3-phenylpropan-1-aminium bromide	[Br-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1	Tridihexethyl bromide	NXKAZKHSCKBZCB-UHFFFAOYSA-M	C21H36NO.Br				beilstein	3804036;	;drugbank	DB00505;	;kegg	C11761;	;formula	C21H36NO.Br
chebi:58487				2'-deoxymugineate		2'-deoxymugineate	303.28850	(2S)-1-[(3S)-3-carboxylato-3-{[(3S)-3-carboxylato-3-hydroxypropyl]ammonio}propyl]azetidinium-2-carboxylate	O[C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O	InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1	C12H19N2O7	CUZKLRTTYZOCSD-CIUDSAMLSA-M		chebi:27092		formula	C12H19N2O7
chebi:89829				PS(14:1(9Z)/18:0)		(2S)-2-amino-3-({hydroxy[(2R)-2-(octadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphoryl}oxy)propanoic acid	PSer(14:1n5/18:0)	PS(14:1n5/18:0)	1-Myristoleoyl-2-stearoyl-sn-glycero-3-phosphoserine	Phosphatidylserine(32:1)	PS(14:1/18:0)	733.954	InChI=1S/C38H72NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h10,12,34-35H,3-9,11,13-33,39H2,1-2H3,(H,42,43)(H,44,45)/b12-10-/t34-,35+/m1/s1	Phosphatidylserine(14:1w5/18:0)	PSer(14:1/18:0)	PS(32:1)	C38H72NO10P	PSer(32:1)	PSer(14:1w5/18:0)	OBOGXXKYNAYJGT-SAZJYFLDSA-N	Phosphatidylserine(14:1/18:0)	PS(14:1w5/18:0)	Phosphatidylserine(14:1n5/18:0)	[H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N		chebi:18303		hmdb	HMDB12345;	;pmid	20671299;	;formula	C38H72NO10P
chebi:103873				4,5-dihydrothiazolo[2,3-d][1,5]benzodiazepin-11-ium-6-carboxaldehyde		C1CN(C2=CC=CC=C2[N+]3=C1SC=C3)C=O	C12H11N2OS	231.295	VQYRZZSYTUTGOW-UHFFFAOYSA-N	InChI=1S/C12H11N2OS/c15-9-13-6-5-12-14(7-8-16-12)11-4-2-1-3-10(11)13/h1-4,7-9H,5-6H2/q+1				lincs	LSM-15226;	;formula	C12H11N2OS
chebi:58445				anserine zwitterion		240.25900	MYYIAHXIVFADCU-QMMMGPOBSA-N	C10H16N4O3	Cn1cncc1C[C@H](NC(=O)CC[NH3+])C([O-])=O	(2S)-2-[(3-ammoniopropanoyl)amino]-3-(1-methyl-1H-imidazol-5-yl)propanoate	anserine	InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1				metacyc	CPD-401;	;formula	C10H16N4O3
chebi:120444				4-(2-methylphenyl)-3-(5-methyl-3-thiophenyl)-1H-1,2,4-triazole-5-thione		CC1=CC=CC=C1N2C(=NNC2=S)C3=CSC(=C3)C	C14H13N3S2	287.406	JEPDSTZJDANDNU-UHFFFAOYSA-N	InChI=1S/C14H13N3S2/c1-9-5-3-4-6-12(9)17-13(15-16-14(17)18)11-7-10(2)19-8-11/h3-8H,1-2H3,(H,16,18)				lincs	LSM-31887;	;formula	C14H13N3S2
chebi:53535				poly(D-arginine) macromolecule		poly-D-arginine	(C8H18N4O)n	poly[(R)-arginine]	poly{imino[(1S)-1-(3-carbamimidamidopropyl)-2-oxoethane-1,2-diyl]}	poly(D-arginine)		chebi:53538		formula	(C8H18N4O)n
chebi:103868				1-[[4-(4-methoxyphenyl)-3-prop-2-enyl-2-thiazol-3-iumyl]amino]-3-phenylurea		JAADJIYHZHDCSG-UHFFFAOYSA-O	COC1=CC=C(C=C1)C2=CSC(=[N+]2CC=C)NNC(=O)NC3=CC=CC=C3	InChI=1S/C20H20N4O2S/c1-3-13-24-18(15-9-11-17(26-2)12-10-15)14-27-20(24)23-22-19(25)21-16-7-5-4-6-8-16/h3-12,14H,1,13H2,2H3,(H2,21,22,25)/p+1	381.473	C20H21N4O2S				lincs	LSM-15221;	;formula	C20H21N4O2S
chebi:123961				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3,5-dimethyl-4-isoxazolesulfonamide		624.674	InChI=1S/C29H35F3N4O6S/c1-17-13-36(18(2)16-37)28(38)23-7-6-8-24(34-43(39,40)27-19(3)33-42-20(27)4)26(23)41-25(17)15-35(5)14-21-9-11-22(12-10-21)29(30,31)32/h6-12,17-18,25,34,37H,13-16H2,1-5H3/t17-,18+,25-/m1/s1	C29H35F3N4O6S	PTCOJZLCRJVKMK-FUMQJTLXSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=C(ON=C3C)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO		chebi:35358		lincs	LSM-35403;	;formula	C29H35F3N4O6S
chebi:55463				3,4-didehydro-D-glucose		OC[C@H]1OC(O)[C@H](O)C(=O)C1=O	RGABAAMYLIYGDU-OBHZEMDXSA-N	D-erythro-hexopyranose-3,4-diulose	InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2,5-7,10-11H,1H2/t2-,5-,6?/m1/s1	176.12410	C6H8O6		chebi:55462		formula	C6H8O6
chebi:109744				5-(1-ethyl-3-methyl-4-pyrazolyl)-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinecarboxylic acid		CCN1C=C(C(=N1)C)C2=NC3=CC(=NN3C(=C2)C(F)(F)F)C(=O)O	DSWAZXIQQUTGLD-UHFFFAOYSA-N	339.273	C14H12F3N5O2	InChI=1S/C14H12F3N5O2/c1-3-21-6-8(7(2)19-21)9-4-11(14(15,16)17)22-12(18-9)5-10(20-22)13(23)24/h4-6H,3H2,1-2H3,(H,23,24)				lincs	LSM-21172;	;formula	C14H12F3N5O2
chebi:130021				1-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(1-naphthalenyl)urea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)CC5=CC=NC=C5)[C@H](C)CO	VJMXJNGUWGEFKS-PKIAKLFDSA-N	C33H37N5O4	InChI=1S/C33H37N5O4/c1-22-18-38(23(2)21-39)32(40)28-17-26(35-33(41)36-29-10-6-8-25-7-4-5-9-27(25)29)11-12-30(28)42-31(22)20-37(3)19-24-13-15-34-16-14-24/h4-17,22-23,31,39H,18-21H2,1-3H3,(H2,35,36,41)/t22-,23-,31+/m1/s1	567.679				lincs	LSM-41572;	;formula	C33H37N5O4
chebi:28918		chebi:23928	chebi:1942		(R)-adrenaline		epinephrine	L-Adrenaline	4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol	UCTWMZQNUQWSLP-VIFPVBQESA-N	(R)-(-)-adrenaline	(-)-adrenaline	Epipen	4-[(1R)-1-Hydroxy-2-(methylamino)ethyl]-1,2-benzenediol	(R)-(-)-Epirenamine	Epipen JR	(R)-(-)-Epinephrine	levoepinephrine	C9H13NO3	(-)-3,4-dihydroxy-alpha-((methylamino)methyl)benzyl alcohol	183.20440	epinephrinum	(R)-(-)-Adnephrine	(R)-(-)-Adrenaline	CNC[C@H](O)c1ccc(O)c(O)c1	InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1	(-)-(R)-epinephrine	Adrenalin	epinefrina	Primatene	adrenaline	Epinephrin		chebi:33568		wikipedia	Epinephrine;	;beilstein	2368277;	;kegg	C00788	D00095;	;hmdb	HMDB00068;	;formula	C9H13NO3;	;metacyc	L-EPINEPHRINE;	;cas	51-43-4;	;drugbank	DB00668;	;pmid	18325983	22115931	23164182	21963816	22429969	22623754	23130169	23185846	23066296	22569014	22425731	22826982	22895980	22940899	22405854	22898765	22905594;	;knapsack	C00029643;	;reaxys	2368277
chebi:120660				1-[1,3-dimethyl-2-oxo-5-[[oxo(propylamino)methyl]amino]-4-imidazolidinyl]-3-propylurea		314.384	InChI=1S/C13H26N6O3/c1-5-7-14-11(20)16-9-10(17-12(21)15-8-6-2)19(4)13(22)18(9)3/h9-10H,5-8H2,1-4H3,(H2,14,16,20)(H2,15,17,21)	C13H26N6O3	CCCNC(=O)NC1C(N(C(=O)N1C)C)NC(=O)NCCC	BJIJZMUZMSFHAB-UHFFFAOYSA-N				lincs	LSM-32102;	;formula	C13H26N6O3
chebi:81409				irigenin		360.31480	TUGWPJJTQNLKCL-UHFFFAOYSA-N	COc1cc(cc(O)c1OC)-c1coc2cc(O)c(OC)c(O)c2c1=O	5,7,3'-trihydroxy-6,4',5'-trimethoxyisoflavone	C18H16O8	InChI=1S/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-7,19-20,22H,1-3H3		chebi:38756	chebi:38755		wikipedia	Irigenin;	;kegg	C17957;	;formula	C18H16O8;	;lipid_maps_instance	LMPK12050417;	;cas	548-76-5;	;pmid	25036154	25204177	22071270;	;reaxys	345805
chebi:95494				(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		PZMMCWSZGDQDET-SXDGJLEOSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)N=N2)[C@H](C)CO	505.653	C29H39N5O3	InChI=1S/C29H39N5O3/c1-22-16-34(23(2)20-35)29(36)10-7-15-33-18-27(30-31-33)21-37-28(22)19-32(3)17-24-11-13-26(14-12-24)25-8-5-4-6-9-25/h4-6,8-9,11-14,18,22-23,28,35H,7,10,15-17,19-21H2,1-3H3/t22-,23+,28+/m0/s1		chebi:24995		lincs	LSM-6873;	;formula	C29H39N5O3
chebi:67649				(+)-(7S,8S)-guaiacylglycerol-beta-vanillic acid ether		364.34660	C18H20O8	COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1ccc(cc1OC)C(O)=O	4-{[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxybenzoic acid	UDFDXTXZIMXARD-IRXDYDNUSA-N	InChI=1S/C18H20O8/c1-24-14-7-10(3-5-12(14)20)17(21)16(9-19)26-13-6-4-11(18(22)23)8-15(13)25-2/h3-8,16-17,19-21H,9H2,1-2H3,(H,22,23)/t16-,17-/m0/s1		chebi:35618	chebi:22723	chebi:25235		pmid	21469695;	;formula	C18H20O8;	;reaxys	21559767
chebi:103089				N-[(2S)-1-hydroxypropan-2-yl]-N-[(2R,3R)-3-methoxy-2-methyl-4-[methyl(2-thiazolylmethyl)amino]butyl]-4-methylbenzenesulfonamide		InChI=1S/C21H33N3O4S2/c1-16-6-8-19(9-7-16)30(26,27)24(18(3)15-25)12-17(2)20(28-5)13-23(4)14-21-22-10-11-29-21/h6-11,17-18,20,25H,12-15H2,1-5H3/t17-,18+,20+/m1/s1	455.637	APKXKRHWPGHKNH-HBFSDRIKSA-N	CC1=CC=C(C=C1)S(=O)(=O)N(C[C@@H](C)[C@H](CN(C)CC2=NC=CS2)OC)[C@@H](C)CO	C21H33N3O4S2		chebi:35358		lincs	LSM-14434;	;formula	C21H33N3O4S2
chebi:78687				D-fructofuranose 2,6-bisphosphate		InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1	YXWOAJXNVLXPMU-VRPWFDPXSA-N	340.11570	C6H14O12P2	D-fructofuranose 2,6-bis(dihydrogen phosphate)	2,6-di-O-phosphono-D-fructofuranose	OCC1(OP(O)(O)=O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O				pmid	2177377;	;formula	C6H14O12P2
chebi:98902				2-[(2S,4aR,12aS)-8-[[(4-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid		SDVZNQMNQVCLRJ-ILZDJORESA-N	458.892	InChI=1S/C23H23ClN2O6/c1-26-18-8-7-16(11-21(27)28)32-20(18)12-31-19-9-6-15(10-17(19)23(26)30)25-22(29)13-2-4-14(24)5-3-13/h2-6,9-10,16,18,20H,7-8,11-12H2,1H3,(H,25,29)(H,27,28)/t16-,18+,20+/m0/s1	C23H23ClN2O6	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)Cl)CC(=O)O				lincs	LSM-10281;	;formula	C23H23ClN2O6
chebi:120534				5-bromo-N-[(2-pyridinylamino)-sulfanylidenemethyl]-3-pyridinecarboxamide		C12H9BrN4OS	YZTOGODODPMNGH-UHFFFAOYSA-N	InChI=1S/C12H9BrN4OS/c13-9-5-8(6-14-7-9)11(18)17-12(19)16-10-3-1-2-4-15-10/h1-7H,(H2,15,16,17,18,19)	337.196	C1=CC=NC(=C1)NC(=S)NC(=O)C2=CC(=CN=C2)Br		chebi:25529		lincs	LSM-31977;	;formula	C12H9BrN4OS
chebi:102410				(2S,3R,4R)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H](N[C@@H]3C#N)CO	C19H22N2O	InChI=1S/C19H22N2O/c20-12-17-19(18(13-22)21-17)16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h8-11,14,17-19,21-22H,1-5,13H2/t17-,18+,19-/m1/s1	ANDSQWRABKLSGR-CEXWTWQISA-N	294.391				lincs	LSM-13761;	;formula	C19H22N2O
chebi:122324				N-[(2R,3R,6S)-6-[2-[4-(1-hydroxycyclopentyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide		C1CCC(C1)(C2=CN(N=N2)CC[C@@H]3CC[C@H]([C@@H](O3)CO)NC(=O)C4CCOCC4)O	C21H34N4O5	InChI=1S/C21H34N4O5/c26-14-18-17(22-20(27)15-6-11-29-12-7-15)4-3-16(30-18)5-10-25-13-19(23-24-25)21(28)8-1-2-9-21/h13,15-18,26,28H,1-12,14H2,(H,22,27)/t16-,17+,18-/m0/s1	422.519	INOAIBAAQYWPCB-KSZLIROESA-N				lincs	LSM-33767;	;formula	C21H34N4O5
chebi:110531				N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		468.546	C25H32N4O5	GCQIYZLQWHNMPN-YGKZAACZSA-N	InChI=1S/C25H32N4O5/c1-16-13-29(24(31)19-7-6-10-26-12-19)17(2)15-34-22-11-20(27-18(3)30)8-9-21(22)25(32)28(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H,27,30)/t16-,17+,23+/m0/s1	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CN=CC=C3		chebi:24995		lincs	LSM-21978;	;formula	C25H32N4O5
chebi:98297				N-[(2S,4aR,12aR)-5-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]ethanesulfonamide		494.606	C23H34N4O6S	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@@H](CC[C@H](O3)CC(=O)N4CCN(CC4)C)N(C2=O)C	RRCKKFPVDDPSKT-DSKINZAPSA-N	InChI=1S/C23H34N4O6S/c1-4-34(30,31)24-16-5-8-20-18(13-16)23(29)26(3)19-7-6-17(33-21(19)15-32-20)14-22(28)27-11-9-25(2)10-12-27/h5,8,13,17,19,21,24H,4,6-7,9-12,14-15H2,1-3H3/t17-,19+,21-/m0/s1		chebi:35358		lincs	LSM-9676;	;formula	C23H34N4O6S
chebi:107563				4-(4-chloro-3-nitrophenyl)-N-[2-(5,6-dichloro-1-propyl-2-benzimidazolyl)ethyl]-2-thiazolamine		CCCN1C2=CC(=C(C=C2N=C1CCNC3=NC(=CS3)C4=CC(=C(C=C4)Cl)[N+](=O)[O-])Cl)Cl	C21H18Cl3N5O2S	510.826	InChI=1S/C21H18Cl3N5O2S/c1-2-7-28-19-10-15(24)14(23)9-16(19)26-20(28)5-6-25-21-27-17(11-32-21)12-3-4-13(22)18(8-12)29(30)31/h3-4,8-11H,2,5-7H2,1H3,(H,25,27)	GWPLJXRAKALFKS-UHFFFAOYSA-N				lincs	LSM-18919;	;formula	C21H18Cl3N5O2S
chebi:119539				1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea		FGDWBZCHFJENJN-CZSZKKDXSA-N	C28H36N4O4	492.611	InChI=1S/C28H36N4O4/c1-5-14-29-28(35)31(4)18-25-20(2)17-32(21(3)19-33)27(34)24-15-23(16-30-26(24)36-25)13-9-12-22-10-7-6-8-11-22/h6-8,10-11,15-16,20-21,25,33H,5,12,14,17-19H2,1-4H3,(H,29,35)/t20-,21+,25+/m1/s1	CCCNC(=O)N(C)C[C@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CCC3=CC=CC=C3)[C@@H](C)CO)C		chebi:35618		lincs	LSM-30986;	;formula	C28H36N4O4
chebi:97290				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide		C27H34N2O7S	COC1=CC(=CC=C1)S(=O)(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NC5CCCCC5	InChI=1S/C27H34N2O7S/c1-34-19-8-5-9-21(13-19)37(32,33)29-18-10-11-24-22(12-18)23-14-20(35-25(16-30)27(23)36-24)15-26(31)28-17-6-3-2-4-7-17/h5,8-13,17,20,23,25,27,29-30H,2-4,6-7,14-16H2,1H3,(H,28,31)/t20-,23-,25-,27+/m0/s1	530.635	MPXYHEQTTLDTMZ-WHTZKJIOSA-N		chebi:35358		lincs	LSM-8669;	;formula	C27H34N2O7S
chebi:87809				2-ethylhexanal		2-ethylhexylaldehyde	beta-propyl-alpha-ethylacrolein	2-ethylcaproaldehyde	alpha-ethylhexanal	butyl ethyl acetaldehyde	LGYNIFWIKSEESD-UHFFFAOYSA-N	3-formylheptane	128.212	alpha-ethylcaproaldehyde	ethylbutylacetaldehyde	2-ethylhexanal	butylethylacetaldehyde	O=CC(CCCC)CC	InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3	2-ethylhexaldehyde	C8H16O	2-ethylhexan-1-al		chebi:35746		cas	123-05-7;	;patent	EP0753501;	;pmid	22236953	25045602	23762287	21094970	18080545	25427196	16316677;	;formula	C8H16O;	;reaxys	1700556
chebi:106080				N,N-dimethyl-N'-(2-methyl-4-oxo-6-phenyl-3-thieno[2,3-d]pyrimidinyl)methanimidamide		312.391	CC1=NC2=C(C=C(S2)C3=CC=CC=C3)C(=O)N1N=CN(C)C	InChI=1S/C16H16N4OS/c1-11-18-15-13(16(21)20(11)17-10-19(2)3)9-14(22-15)12-7-5-4-6-8-12/h4-10H,1-3H3	C16H16N4OS	ZUZLKSNDVSUMBQ-UHFFFAOYSA-N				lincs	LSM-17441;	;formula	C16H16N4OS
chebi:103215				N-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-methoxyacetamide		COCC(=O)NC1=CC2=C(C=C1)O[C@H]3[C@@H]2C[C@@H](O[C@H]3CO)CC(=O)N4CCOCC4	420.457	InChI=1S/C21H28N2O7/c1-27-12-19(25)22-13-2-3-17-15(8-13)16-9-14(29-18(11-24)21(16)30-17)10-20(26)23-4-6-28-7-5-23/h2-3,8,14,16,18,21,24H,4-7,9-12H2,1H3,(H,22,25)/t14-,16-,18+,21+/m1/s1	YLZXNIXKCHRFQK-GXLIZGDTSA-N	C21H28N2O7				lincs	LSM-14559;	;formula	C21H28N2O7
chebi:73659				Thr-Thr-Asp		T-T-D	C12H21N3O8	YRJOLUDFVAUXLI-GSSVUCPTSA-N	L-Thr-L-Thr-L-Asp	TTD	C[C@@H](O)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(O)=O	InChI=1S/C12H21N3O8/c1-4(16)8(13)10(20)15-9(5(2)17)11(21)14-6(12(22)23)3-7(18)19/h4-6,8-9,16-17H,3,13H2,1-2H3,(H,14,21)(H,15,20)(H,18,19)(H,22,23)/t4-,5-,6+,8+,9+/m1/s1	L-threonyl-L-threonyl-L-aspartic acid	335.31040		chebi:47923		formula	C12H21N3O8
chebi:24863				iodophenol		iodophenol	C6H5IO				formula	C6H5IO
chebi:126751				LSM-38314		CIRYYAWURCKBQH-UOOXCUFBSA-N	InChI=1S/C29H35N3O5/c1-31-19-27-26(35-3)12-10-23(37-27)13-14-36-25-11-9-20(17-30)15-24(25)29(34)32(2)18-22(16-28(31)33)21-7-5-4-6-8-21/h4-9,11,15,22-23,26-27H,10,12-14,16,18-19H2,1-3H3/t22-,23+,26+,27+/m0/s1	CN1C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC	505.606	C29H35N3O5		chebi:24995		lincs	LSM-38314;	;formula	C29H35N3O5
chebi:37069				pyrimidine 2'-deoxyribonucleoside 5'-tetraphosphate		pyrimidine 2'-deoxyribonucleoside 5'-tetraphosphates		chebi:37073		formula	
chebi:96511				N-[[(4S,5S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide		C28H35N3O6S	InChI=1S/C28H35N3O6S/c1-20-17-31(21(2)19-32)38(35,36)26-9-8-22(10-13-28(34)11-4-5-12-28)15-24(26)37-25(20)18-30(3)27(33)23-7-6-14-29-16-23/h6-9,14-16,20-21,25,32,34H,4-5,11-12,17-19H2,1-3H3/t20-,21+,25+/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@@H]1CN(C)C(=O)C4=CN=CC=C4)[C@H](C)CO	WKIFXSCDZKRENS-BPYKYCOYSA-N	541.661		chebi:25529		lincs	LSM-7890;	;formula	C28H35N3O6S
chebi:103842				1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]methanimine		C17H14FN3OS	JPYJRIQYPDCENN-UHFFFAOYSA-N	InChI=1S/C17H14FN3OS/c1-22-15-8-4-13(5-9-15)16-11-23-17(21-20-16)19-10-12-2-6-14(18)7-3-12/h2-11,20H,1H3	327.378	COC1=CC=C(C=C1)C2=CSC(=NN2)N=CC3=CC=C(C=C3)F		chebi:51683		lincs	LSM-15192;	;formula	C17H14FN3OS
chebi:103541				4-(dimethylamino)-N-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		C32H55N5O6	AIBBTECRVWULHH-MGQBIDJDSA-N	InChI=1S/C32H55N5O6/c1-22(2)33-32(41)34-26-14-15-28-27(18-26)31(40)37(24(4)21-38)19-23(3)29(42-17-10-9-12-25(5)43-28)20-36(8)30(39)13-11-16-35(6)7/h14-15,18,22-25,29,38H,9-13,16-17,19-21H2,1-8H3,(H2,33,34,41)/t23-,24-,25-,29-/m0/s1	605.810	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C		chebi:24995		lincs	LSM-14885;	;formula	C32H55N5O6
chebi:57343				3-hydroxypimeloyl-CoA(5-)		InChI=1S/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t15?,16-,21-,22-,23+,27-/m1/s1	3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxylato-3-hydroxyhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	3-hydroxypimeloyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC([O-])=O	920.64600	VGEBXBQECGWCRH-JXUSAFQPSA-I	C28H41N7O20P3S				formula	C28H41N7O20P3S
chebi:88243				UDP-beta-L-iduronic acid		HDYANYHVCAPMJV-NTWGTYGRSA-N	C15H22N2O18P2	O1[C@H](OP(OP(=O)(OC[C@H]2O[C@@H](N3C=CC(NC3=O)=O)[C@@H]([C@@H]2O)O)O)(=O)O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1C(O)=O	580.286	InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11-,12-,14-/m1/s1	uridine 5'-[3-(beta-L-idopyranuronosyl) dihydrogen diphosphate]		chebi:17683		kegg	C02330;	;reaxys	18624210;	;formula	C15H22N2O18P2;	;metacyc	CPD-223
chebi:92522				3-[(1-methyl-3-indolyl)methylidene]-2-oxo-1H-indole-5-sulfonamide		CN1C=C(C2=CC=CC=C21)C=C3C4=C(C=CC(=C4)S(=O)(=O)N)NC3=O	C18H15N3O3S	MLKHXLFEYOOYEY-UHFFFAOYSA-N	InChI=1S/C18H15N3O3S/c1-21-10-11(13-4-2-3-5-17(13)21)8-15-14-9-12(25(19,23)24)6-7-16(14)20-18(15)22/h2-10H,1H3,(H,20,22)(H2,19,23,24)	353.397				lincs	LSM-2654;	;formula	C18H15N3O3S
chebi:109647				2-(1,3-diphenyl-4-pyrazolyl)-3-(2-furanylmethyl)-4-thiazolidinone		C1C(=O)N(C(S1)C2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4)CC5=CC=CO5	InChI=1S/C23H19N3O2S/c27-21-16-29-23(25(21)14-19-12-7-13-28-19)20-15-26(18-10-5-2-6-11-18)24-22(20)17-8-3-1-4-9-17/h1-13,15,23H,14,16H2	C23H19N3O2S	UNEPQNSJOQNWJW-UHFFFAOYSA-N	401.483				lincs	LSM-21075;	;formula	C23H19N3O2S
chebi:119676				4-[[[(2R,3R)-8-(1-cyclohexenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C29H37N3O5	InChI=1S/C29H37N3O5/c1-19-15-32(20(2)18-33)28(34)25-13-24(22-7-5-4-6-8-22)14-30-27(25)37-26(19)17-31(3)16-21-9-11-23(12-10-21)29(35)36/h7,9-14,19-20,26,33H,4-6,8,15-18H2,1-3H3,(H,35,36)/t19-,20-,26+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@H](C)CO	507.622	PFCOQLZGWKMRNP-KYTVRQNUSA-N		chebi:22723		lincs	LSM-31121;	;formula	C29H37N3O5
chebi:124661				N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-thiophenesulfonamide		InChI=1S/C28H32F3N3O5S2/c1-18-14-34(19(2)17-35)27(36)23-13-22(32-41(37,38)26-5-4-12-40-26)10-11-24(23)39-25(18)16-33(3)15-20-6-8-21(9-7-20)28(29,30)31/h4-13,18-19,25,32,35H,14-17H2,1-3H3/t18-,19+,25+/m0/s1	GHNPBIHGNBSEKQ-OSWQYVSFSA-N	C28H32F3N3O5S2	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CS3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	611.699		chebi:35358		lincs	LSM-36103;	;formula	C28H32F3N3O5S2
chebi:15380		chebi:9310	chebi:26811	chebi:15127	chebi:45541	chebi:10746		succinyl-CoA		Succinyl-coenzyme A	S-(Hydrogen succinyl)coenzyme A	Succinyl coenzyme A	867.60816	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	succinyl-CoA	InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(O)=O	VNOYUJKHFWYWIR-ITIYDSSPSA-N	S-(3-Carboxy-propionyl)-coenzym-A	S-(3-carboxypropionyl)-coenzyme-A	SUCCINYL-COENZYME A	S-(3-carboxy-propionyl)-CoA	Succinyl-CoA	C25H40N7O19P3S	Coenzyme A, S-(hydrogen butanedioate)	S-(hydrogen succinyl)-CoA		chebi:37555		um-bbd_compid	c0344;	;pdbechem	SCA;	;kegg	C00091;	;formula	C25H40N7O19P3S;	;cas	604-98-8;	;drugbank	DB03699;	;pmid	7462221	38930	15627487	17259607;	;knapsack	C00019546;	;reaxys	78365
chebi:68907				(16alpha,20S,22S,23S)-16,23:22,25-diepoxy-2,22,23-trihydroxycucurbita-1,5-diene-3,11-dione 2-O-beta-D-glucopyranoside		ACPPAFATSKFQFS-YTBYLDSSSA-N	676.79090	InChI=1S/C36H52O12/c1-16-24-20(47-35(43)15-30(2,3)48-36(16,35)44)12-32(6)22-10-9-17-18(34(22,8)23(38)13-33(24,32)7)11-19(28(42)31(17,4)5)45-29-27(41)26(40)25(39)21(14-37)46-29/h9,11,16,18,20-22,24-27,29,37,39-41,43-44H,10,12-15H2,1-8H3/t16-,18+,20+,21+,22-,24-,25+,26-,27+,29+,32-,33+,34-,35-,36-/m0/s1	C[C@H]1[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O[C@@]2(O)CC(C)(C)O[C@@]12O	(4aR,4bR,6aR,6bR,7S,7aS,10aS,11aR,12aS,12bS)-7a,10a-dihydroxy-1,1,4b,6a,7,9,9,12a-octamethyl-2,5-dioxo-1,2,4a,4b,5,6,6a,6b,7,7a,9,10,10a,11a,12,12a,12b,13-octadecahydrofuro[3,2-b]naphtho[2',1':4,5]indeno[1,2-e]pyran-3-yl beta-D-glucopyranoside	C36H52O12		chebi:22798		pmid	22044245;	;formula	C36H52O12;	;reaxys	22123602
chebi:91537				N-(2,4,6-trimethylphenyl)-3-bicyclo[2.2.1]heptanecarboxamide		CC1=CC(=C(C(=C1)C)NC(=O)C2CC3CCC2C3)C	C17H23NO	257.371	SIQGKPGBLYKQBB-UHFFFAOYSA-N	InChI=1S/C17H23NO/c1-10-6-11(2)16(12(3)7-10)18-17(19)15-9-13-4-5-14(15)8-13/h6-7,13-15H,4-5,8-9H2,1-3H3,(H,18,19)				lincs	LSM-1324;	;formula	C17H23NO
chebi:81123				Hamaudol		InChI=1S/C15H16O5/c1-7-4-9(16)13-11(19-7)6-10-8(14(13)18)5-12(17)15(2,3)20-10/h4,6,12,17-18H,5H2,1-3H3/t12-/m0/s1	VOTLUFSYIRHICX-LBPRGKRZSA-N	C15H16O5	276.28450	Cc1cc(=O)c2c(O)c3C[C@H](O)C(C)(C)Oc3cc2o1				cas	735-46-6;	;kegg	C17483;	;formula	C15H16O5
chebi:22998				canadine		C20H21NO4	5,8,13,13a-tetrahydro-9,10-dimethoxy-6H-benzo(g)-1,3-benzodioxolo(5,6-a)quinolizine	tetrahydroberberine	5,8,13,13a-tetrahydro-9,10-dimethoxy-6H-benzo(g)benzo-1,3-dioxolo(5,6-a)quinolizine	xanthopuccine	Canadin	COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC	InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3	VZTUIEROBZXUFA-UHFFFAOYSA-N	9,10-dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline	9,10-dimethoxy-2,3-(methylenedioxy)berbine	339.38500		chebi:35618		wikipedia	Canadine;	;cas	522-97-4;	;lincs	LSM-21633;	;formula	C20H21NO4;	;beilstein	96683;	;pmid	24324259	25093987	23747414;	;reaxys	96683
chebi:83643				juvenile hormone III skipped bisepoxide		282.37520	PNZGAJXFVAMMGM-ISGOXSRDSA-N	C16H26O4	JHSB3	COC(=O)[C@@H]1O[C@@]1(C)CC\\C=C(/C)CC[C@H]1OC1(C)C	methyl (2R,3S,10R)-2,3;10,11-bisepoxyfarnesoate	JH III skipped bisepoxide	InChI=1S/C16H26O4/c1-11(8-9-12-15(2,3)19-12)7-6-10-16(4)13(20-16)14(17)18-5/h7,12-13H,6,8-10H2,1-5H3/b11-7+/t12-,13+,16+/m1/s1	methyl (2R,3S)-3-{(3Z)-6-[(2R)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-en-1-yl}-3-methyloxirane-2-carboxylate		chebi:32955	chebi:4986		reaxys	19972300;	;formula	C16H26O4;	;pmid	20969871	23586995	23376764
chebi:119794				1-[2-(4-chlorophenyl)-8-methyl-3-imidazo[1,2-a]pyridinyl]-N-[(3-fluorophenyl)methoxy]methanimine		CC1=CC=CN2C1=NC(=C2C=NOCC3=CC(=CC=C3)F)C4=CC=C(C=C4)Cl	KDYRYTYEZDBVKN-UHFFFAOYSA-N	InChI=1S/C22H17ClFN3O/c1-15-4-3-11-27-20(13-25-28-14-16-5-2-6-19(24)12-16)21(26-22(15)27)17-7-9-18(23)10-8-17/h2-13H,14H2,1H3	C22H17ClFN3O	393.842				lincs	LSM-31238;	;formula	C22H17ClFN3O
chebi:87368				diethyl malate		diethyl 2-hydroxybutanedioate	190.19380	C8H14O5	InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3	VKNUORWMCINMRB-UHFFFAOYSA-N	CCOC(=O)CC(O)C(=O)OCC		chebi:36188		formula	C8H14O5
chebi:41491				9-[(5E)-5,6,7-trideoxy-7-\{[(2,3-dihydroxy-5-nitrophenyl)carbonyl]amino\}-beta-D-ribo-hept-5-enofuranosyl]adenine		UHHBFOLQOQSPLU-WGRQDFERSA-N	[H]Oc1c([H])c(c([H])c(C(=O)N([H])C([H])([H])C(\\[H])=C(/[H])[C@@]2([H])O[C@@]([H])(n3c([H])nc4c(nc([H])nc34)N([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])c1O[H])[N+]([O-])=O	473.39654	9-[(5E)-5,6,7-trideoxy-7-{[(2,3-dihydroxy-5-nitrophenyl)carbonyl]amino}-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine	C19H19N7O8	N-{3-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YL]-ALLYL}-2,3-DIHYDROXY-5-NITRO-BENZAMIDE	InChI=1S/C19H19N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H2,20,22,23)/b2-1+/t11-,14-,15-,19-/m1/s1		chebi:22260	chebi:22702		pdbechem	CL4;	;formula	C19H19N7O8
chebi:18410		chebi:12508	chebi:21716		N-formylanthranilate		InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)/p-1	164.13818	N-Formylanthranilate	C8H6NO3	2-(formylamino)benzoate	[O-]C(=O)c1ccccc1NC=O	N-formylanthranilate	LLLPDUXGHXIXIW-UHFFFAOYSA-M	Formylanthranilate	N-formylanthranilate anion	2-formamidobenzoate		chebi:61666		formula	C8H6NO3
chebi:10222				alpha-cotonefuran		290.269	C15H14O6	InChI=1S/C15H14O6/c1-18-13-9(16)5-4-7-8-6-10(17)14(19-2)15(20-3)12(8)21-11(7)13/h4-6,16-17H,1-3H3	COc1c(O)cc2c3ccc(O)c(OC)c3oc2c1OC	SHQNKPHNRFEQQD-UHFFFAOYSA-N	alpha-Cotonefuran				cas	93973-22-9;	;kegg	C08739;	;knapsack	C00002393;	;formula	C15H14O6
chebi:17296		chebi:13834	chebi:22561	chebi:2732	chebi:40796		aniline		C6H7N	Anilin	Benzenamine	ANILINE	Aniline	aminobenzene	PAYRUJLWNCNPSJ-UHFFFAOYSA-N	Nc1ccccc1	kyanol	benzeneamine	aniline	Phenylamine	aminophen	InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2	93.12650		chebi:50471		wikipedia	Aniline;	;pdbechem	ANL;	;kegg	C00292;	;formula	C6H7N;	;beilstein	605631;	;metacyc	ANILINE;	;pmid	3779628	23821252	6205897	11304127	17135213;	;cas	62-53-3;	;hmdb	HMDB03012;	;gmelin	2796;	;drugbank	DB06728;	;reaxys	605631
chebi:9159				sinensetin		Pedalitin permethyl ether	2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one	372.36860	InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3	C20H20O7	5,6,7,3',4'-Pentamethoxyflavone	LKMNXYDUQXAUCZ-UHFFFAOYSA-N	COc1ccc(cc1OC)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1		chebi:38724		wikipedia	Sinensetin;	;lincs	LSM-3903;	;kegg	C10186;	;hmdb	HMDB36633;	;formula	C20H20O7;	;lipid_maps_instance	LMPK12111250;	;cas	2306-27-6;	;pmid	25735898	22438091;	;knapsack	C00013596;	;reaxys	345748
chebi:77242				(8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA(4-)		C47H72N7O17P3S	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(8Z,11Z,14Z,17Z,20Z)-hexacosa-8,11,14,17,20-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	1132.10000	C26:5(-6)-CoA(4-)	TYFVXOCUXRMKNU-UJPMCPLMSA-J	(8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-coenzyme A(4-)	InChI=1S/C47H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h8-9,11-12,14-15,17-18,20-21,34-36,40-42,46,57-58H,4-7,10,13,16,19,22-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1	(8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA		chebi:77330	chebi:84947		formula	C47H72N7O17P3S
chebi:34669				Demethyl-desacetyl-rifamycin S		CC1\\C=C\\C=C(C)/C(=O)NC2=CC(=O)c3c4C(=O)C(C)(Oc4c(C)c(O)c3C2=O)O\\C=C\\C(O)C(C)C(O)C(C)C(O)C(C)C1O	639.691	Demethyl-desacetyl-rifamycin S	C34H41NO11	InChI=1S/C34H41NO11/c1-14-9-8-10-15(2)33(44)35-20-13-22(37)23-24(30(20)42)29(41)19(6)31-25(23)32(43)34(7,46-31)45-12-11-21(36)16(3)27(39)18(5)28(40)17(4)26(14)38/h8-14,16-18,21,26-28,36,38-41H,1-7H3,(H,35,44)/b9-8+,12-11+,15-10-	VCKBLTRSSYIXLX-ONLQGICSSA-N		chebi:24995		kegg	C14724;	;formula	C34H41NO11
chebi:75388				(S)-blebbistatin		Cc1ccc2N=C3N(CC[C@@]3(O)C(=O)c2c1)c1ccccc1	(3aS)-3a-hydroxy-6-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one	LZAXPYOBKSJSEX-GOSISDBHSA-N	C18H16N2O2	InChI=1S/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1	292.33180	(S)-(-)-blebbistatin		chebi:75379		drugbank	DB01944;	;pmid	18528569;	;formula	C18H16N2O2;	;reaxys	10018194
chebi:86922				Pinoresinol biphenyl		COC=1C=C(C=CC1O)C2C3COC(C4=CC(C=5C=C(C=C(C5O)OC)C6C7COC(C=8C=CC(=C(C8)OC)O)C7CO6)=C(C(=C4)OC)O)C3CO2	714.267626784	XETOWNCUUPBFSP-UHFFFAOYSA-N	C40H42O12	InChI=1S/C40H42O12/c1-45-31-11-19(5-7-29(31)41)37-25-15-51-39(27(25)17-49-37)21-9-23(35(43)33(13-21)47-3)24-10-22(14-34(48-4)36(24)44)40-28-18-50-38(26(28)16-52-40)20-6-8-30(42)32(12-20)46-2/h5-14,25-28,37-44H,15-18H2,1-4H3				formula	C40H42O12
chebi:5784				Hydroflumethiazide		NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1C(F)(F)F	C8H8F3N3O4S2	DMDGGSIALPNSEE-UHFFFAOYSA-N	Hydroflumethiazide	331.295	InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)				cas	135-09-1;	;lincs	LSM-5497;	;kegg	C07763	D00654;	;formula	C8H8F3N3O4S2
chebi:37195				triphenylbismuthane oxide		(C6H5)3Bi=O	[BiOPh3]	456.29148	triphenyl-lambda(5)-bismuthanone	YKIJRLXKJQEQGG-UHFFFAOYSA-N	oxo(triphenyl)bismuth	C18H15BiO	InChI=1S/3C6H5.Bi.O/c3*1-2-4-6-5-3-1;;/h3*1-5H;;	O=[Bi](c1ccccc1)(c1ccccc1)c1ccccc1	triphenylbismuthane oxide				gmelin	108240;	;formula	C18H15BiO
chebi:60254				(3R)-3-(tert-butylcarbamoyl)piperazin-1-ium		(3R)-3-(tert-butylcarbamoyl)piperazin-1-ium	OEZDMLLCIUSINT-SSDOTTSWSA-O	C9H20N3O	186.27460	(R)-N-tert-butylpiperazine-2-carboxamide	InChI=1S/C9H19N3O/c1-9(2,3)12-8(13)7-6-10-4-5-11-7/h7,10-11H,4-6H2,1-3H3,(H,12,13)/p+1/t7-/m1/s1	CC(C)(C)NC(=O)[C@H]1C[NH2+]CCN1				formula	C9H20N3O
chebi:71235				4-hydroxy-3-nitrophenylacetaldehyde		InChI=1S/C8H7NO4/c10-4-3-6-1-2-8(11)7(5-6)9(12)13/h1-2,4-5,11H,3H2	181.14550	[H]C(=O)Cc1ccc(O)c(c1)[N+]([O-])=O	C8H7NO4	OXYOFULKSNCNRY-UHFFFAOYSA-N	(4-hydroxy-3-nitrophenyl)acetaldehyde	2-(4-hydroxy-3-nitrophenyl)acetaldehyde		chebi:86421	chebi:25973		pmid	18658270;	;formula	C8H7NO4;	;reaxys	10153797
chebi:86742				lignin cw compound-2049		InChI=1S/C24H22O9/c1-29-18-6-14(11-25)4-5-17(18)32-22-10-16(13-27)9-21(31-3)24(22)33-20-8-15(12-26)7-19(30-2)23(20)28/h4-10,12-13,25,28H,11H2,1-3H3	COC=1C=C(C=CC1OC2=CC(=CC(=C2OC3=CC(=CC(=C3O)OC)C=O)OC)C=O)CO	454.126382284	C24H22O9	MRXUAPVYRJEZDF-UHFFFAOYSA-N		chebi:35618		formula	C24H22O9
chebi:42549				3-(5-fluorouracil-1-yl)-L-alanine		2-AMINO-3-(5-FLUORO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID	(2S)-2-amino-3-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid	(S)-F-Willardiine	5-Fluorowillardiine	(S)-(-)-5-fluorowillardiine	DBWPFHJYSTVBCZ-BYPYZUCNSA-N	(S)-alpha-Amino-5-fluoro-3,4-dihydro-2,4-dioxo-1(2H)-pyrimmidinepropanoic acid	InChI=1S/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1	3-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine	217.15450	C7H8FN3O4	N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(O)=O		chebi:83822		wikipedia	5-Fluorowillardiine;	;pdbechem	FWD;	;kegg	C13671;	;formula	C7H8FN3O4;	;cas	140187-23-1;	;drugbank	DB02966;	;pmid	11041846	8957243	7566471	8640342	16256076	1371315	11487516;	;reaxys	7817206
chebi:111582				1-cyclohexyl-3-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea		C24H38N4O4	446.584	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)C)[C@@H](C)CO	VXFJIZOVTNBNAE-PNLZDCPESA-N	InChI=1S/C24H38N4O4/c1-16-13-28(17(2)15-29)23(30)20-12-19(10-11-21(20)32-22(16)14-27(3)4)26-24(31)25-18-8-6-5-7-9-18/h10-12,16-18,22,29H,5-9,13-15H2,1-4H3,(H2,25,26,31)/t16-,17-,22+/m0/s1		chebi:35618		lincs	LSM-22996;	;formula	C24H38N4O4
chebi:123538				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]propanamide		362.421	C19H26N2O5	InChI=1S/C19H26N2O5/c1-3-18(23)21-16-9-8-15(26-17(16)12-22)10-19(24)20-11-13-4-6-14(25-2)7-5-13/h4-9,15-17,22H,3,10-12H2,1-2H3,(H,20,24)(H,21,23)/t15-,16-,17+/m1/s1	CCC(=O)N[C@@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NCC2=CC=C(C=C2)OC	XXVQYUMJVNBNLA-ZACQAIPSSA-N		chebi:51683		lincs	LSM-34980;	;formula	C19H26N2O5
chebi:116777				4-[4-[(5,6-dimethyl-1-benzimidazolyl)sulfonyl]phenyl]sulfonylmorpholine		C19H21N3O5S2	435.520	XCJFOMBEECLTFB-UHFFFAOYSA-N	InChI=1S/C19H21N3O5S2/c1-14-11-18-19(12-15(14)2)22(13-20-18)29(25,26)17-5-3-16(4-6-17)28(23,24)21-7-9-27-10-8-21/h3-6,11-13H,7-10H2,1-2H3	CC1=CC2=C(C=C1C)N(C=N2)S(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCOCC4		chebi:35358		lincs	LSM-28229;	;formula	C19H21N3O5S2
chebi:130877				LSM-42426		WPXBDGFNEBLHLG-BHDDXSALSA-N	CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2CO)C(=O)C)CN(C)C(=O)C3=CC=CC=N3	C23H27N3O3	InChI=1S/C23H27N3O3/c1-4-7-17-9-11-18(12-10-17)22-20(26(16(2)28)21(22)15-27)14-25(3)23(29)19-8-5-6-13-24-19/h4-13,20-22,27H,14-15H2,1-3H3/t20-,21+,22+/m0/s1	393.480				lincs	LSM-42426;	;formula	C23H27N3O3
chebi:87679				3-[(2-hydroxyethyl)thio]-1-propanol		InChI=1S/C5H12O2S/c6-2-1-4-8-5-3-7/h6-7H,1-5H2	C5H12O2S	3-[(2-hydroxyethyl)sulfanyl]propan-1-ol	C(CCO)SCCO	136.214	YJGRQEWXDDCCCV-UHFFFAOYSA-N		chebi:22327		reaxys	1734411;	;formula	C5H12O2S
chebi:27975		chebi:6233	chebi:21316		L-glyceraldehyde		L-Glyceraldehyde	[H]C(=O)[C@@H](O)CO	(2S)-2,3-dihydroxypropanal	MNQZXJOMYWMBOU-GSVOUGTGSA-N	L-(-)-glyceraldehyde	L-2,3-Dihydroxypropanal	L-Aldotriose	(S)-2,3-dihydroxypropanal	L-glyceraldehyde	L-2,3-Dihydroxypropionaldehyde	L-Glycerose	C3H6O3	InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1	90.07794		chebi:5445		beilstein	1720475;	;kegg	C02426;	;formula	C3H6O3;	;cas	497-09-6;	;reaxys	1720475;	;ecmdb	ECMDB20580
chebi:117845				N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide		GZRWXBHQPNTACC-AMZZYFJHSA-N	C30H43N3O5	525.681	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CNC	InChI=1S/C30H43N3O5/c1-21-19-33(22(2)20-34)30(36)26-17-25(32-29(35)16-24-11-6-5-7-12-24)13-14-27(26)38-23(3)10-8-9-15-37-28(21)18-31-4/h5-7,11-14,17,21-23,28,31,34H,8-10,15-16,18-20H2,1-4H3,(H,32,35)/t21-,22-,23-,28-/m0/s1		chebi:24995		lincs	LSM-29294;	;formula	C30H43N3O5
chebi:59393				alpha-D-GlcpNAc-(1->2)-alpha-D-Glcp		Salmonella outer core terminal disaccharide	C14H25NO11	KGSIOYQZUFTKHO-KGVZYZAISA-N	2-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-alpha-D-glucopyranose	alpha-D-GlcNAc-(1->2)-alpha-D-Glc	383.34840	InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)6(3-17)25-14(7)26-12-11(22)9(20)5(2-16)24-13(12)23/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10-,11+,12-,13+,14-/m1/s1	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O				beilstein	8364777;	;pmid	2432013;	;formula	C14H25NO11
chebi:111881				N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		483.561	InChI=1S/C25H33N5O5/c1-6-23(31)28-18-7-8-19-21(11-18)35-15-17(3)30(25(33)20-12-26-9-10-27-20)13-16(2)22(34-5)14-29(4)24(19)32/h7-12,16-17,22H,6,13-15H2,1-5H3,(H,28,31)/t16-,17+,22+/m1/s1	LUHNOTAECPFVLC-JLHGSKIFSA-N	C25H33N5O5	CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=NC=CN=C3)C)OC)C		chebi:24995		lincs	LSM-23294;	;formula	C25H33N5O5
chebi:116002				1-(4-chlorophenyl)-3-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33ClN4O4	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C	489.008	JEYMQXVPUHGLIB-YGKZAACZSA-N	InChI=1S/C25H33ClN4O4/c1-16-13-29(3)17(2)15-34-22-12-20(28-25(32)27-19-8-6-18(26)7-9-19)10-11-21(22)24(31)30(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17+,23+/m0/s1		chebi:24995		lincs	LSM-27458;	;formula	C25H33ClN4O4
chebi:51057		chebi:20187	chebi:20186		3-phenylpropionate		3-phenyl propionate	[O-]C(=O)CCc1ccccc1	InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1	3-phenylpropanoate	XMIIGOLPHOKFCH-UHFFFAOYSA-M	149.16656	C9H9O2		chebi:35757		um-bbd_compid	c0422;	;hmdb	HMDB00764;	;gmelin	328656;	;formula	C9H9O2	149.16656;	;beilstein	4670367;	;metacyc	3-PHENYLPROPIONATE;	;reaxys	4670367
chebi:67640				(-)-(7''R,8''S)-4'',5,7-trihydroxy-3',5'-dimethoxy-4',8''-oxyflavonolignan-7'',9''-diol		2-(4-{[(1R,2S)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-4-one	496.46280	InChI=1S/C26H24O10/c1-33-21-7-14(19-11-18(31)24-17(30)9-16(29)10-20(24)35-19)8-22(34-2)26(21)36-23(12-27)25(32)13-3-5-15(28)6-4-13/h3-11,23,25,27-30,32H,12H2,1-2H3/t23-,25+/m0/s1	C26H24O10	COc1cc(cc(OC)c1O[C@@H](CO)[C@H](O)c1ccc(O)cc1)-c1cc(=O)c2c(O)cc(O)cc2o1	XWGDMVNWFZRSNF-UKILVPOCSA-N		chebi:15734	chebi:35681	chebi:51681		pmid	21469695;	;formula	C26H24O10;	;reaxys	21559778
chebi:33798				tetraric acid anion		tetraric acid anions	tetrarate	tetrarates		chebi:22289		formula	
chebi:110706				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methylbenzenesulfonamide		C24H33N3O5S	475.603	XSBCZNRPWNAZBQ-IXFSTUDKSA-N	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)C)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C24H33N3O5S/c1-16-7-6-8-20(11-16)33(29,30)26-19-9-10-21-22(12-19)32-15-18(3)25-13-17(2)23(31-5)14-27(4)24(21)28/h6-12,17-18,23,25-26H,13-15H2,1-5H3/t17-,18+,23-/m0/s1		chebi:24995		lincs	LSM-22151;	;formula	C24H33N3O5S
chebi:108134				2-[(3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one		OTLZCUTYLMWZKH-UHFFFAOYSA-N	C1CN2CCC1C(=O)C2=CC3=CC(=CC=C3)[N+](=O)[O-]	258.273	InChI=1S/C14H14N2O3/c17-14-11-4-6-15(7-5-11)13(14)9-10-2-1-3-12(8-10)16(18)19/h1-3,8-9,11H,4-7H2	C14H14N2O3		chebi:3992		lincs	LSM-19511;	;formula	C14H14N2O3
chebi:111304				2-cyano-N-[5-[(4-methylphenyl)methyl]-2-thiazolyl]-3-[5-(4-nitrophenyl)-2-furanyl]-2-propenamide		AHFUKBBKJQDPIW-UHFFFAOYSA-N	InChI=1S/C25H18N4O4S/c1-16-2-4-17(5-3-16)12-22-15-27-25(34-22)28-24(30)19(14-26)13-21-10-11-23(33-21)18-6-8-20(9-7-18)29(31)32/h2-11,13,15H,12H2,1H3,(H,27,28,30)	470.502	C25H18N4O4S	CC1=CC=C(C=C1)CC2=CN=C(S2)NC(=O)C(=CC3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-])C#N				lincs	LSM-22760;	;formula	C25H18N4O4S
chebi:62763				beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp		beta-D-4-deoxy-Delta(4)-GlcAp-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O	4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranose	InChI=1S/C24H38O20/c1-5-17(12(30)14(32)23(38-5)44-19-11(29)8(3-25)39-21(37)16(19)34)42-24-15(33)13(31)18(9(4-26)41-24)43-22-10(28)6(27)2-7(40-22)20(35)36/h2,5-6,8-19,21-34,37H,3-4H2,1H3,(H,35,36)/t5-,6-,8+,9+,10+,11+,12-,13+,14+,15+,16+,17-,18+,19-,21+,22-,23-,24-/m0/s1	4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranose	C24H38O20	beta-D-4-deoxy-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp	JMDPLHPAGLYHCI-DPADXCMISA-N	646.54650		chebi:33720	chebi:25384		pmid	9633595	16893885	15148314	16630576	19416976	9056228	21147778	10441389;	;formula	C24H38O20
chebi:104778				1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea		572.712	C31H45FN4O5	AGSKCAQZMPMVIM-OFKKAEEBSA-N	InChI=1S/C31H45FN4O5/c1-21-18-36(22(2)20-37)30(38)27-17-26(34(4)5)14-15-28(27)41-23(3)9-7-8-16-40-29(21)19-35(6)31(39)33-25-12-10-24(32)11-13-25/h10-15,17,21-23,29,37H,7-9,16,18-20H2,1-6H3,(H,33,39)/t21-,22-,23-,29+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F		chebi:24995		lincs	LSM-16141;	;formula	C31H45FN4O5
chebi:92057				2-(butylthio)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one		InChI=1S/C11H16N2OS/c1-2-3-7-15-11-12-9-6-4-5-8(9)10(14)13-11/h2-7H2,1H3,(H,12,13,14)	SDQFKDFGDPUANU-UHFFFAOYSA-N	224.324	C11H16N2OS	CCCCSC1=NC(=O)C2=C(N1)CCC2		chebi:35683		lincs	LSM-2048;	;formula	C11H16N2OS
chebi:95909				4-[(4S,5S)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-8-yl]-2-methyl-3-butyn-2-ol		InChI=1S/C27H35FN2O5S/c1-19-15-30(20(2)18-31)36(33,34)26-11-8-21(12-13-27(3,4)32)14-24(26)35-25(19)17-29(5)16-22-6-9-23(28)10-7-22/h6-11,14,19-20,25,31-32H,15-18H2,1-5H3/t19-,20-,25+/m0/s1	518.643	C27H35FN2O5S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)(C)O)O[C@@H]1CN(C)CC3=CC=C(C=C3)F)[C@@H](C)CO	DFIFSWMEHHNDQD-ZYLNGJIFSA-N				lincs	LSM-7288;	;formula	C27H35FN2O5S
chebi:105173				3-(1,3-benzothiazol-2-yl)-4-[5-chloro-1-(4-fluorophenyl)-3-methyl-4-pyrazolyl]-3-butenoic acid		InChI=1S/C21H15ClFN3O2S/c1-12-16(20(22)26(25-12)15-8-6-14(23)7-9-15)10-13(11-19(27)28)21-24-17-4-2-3-5-18(17)29-21/h2-10H,11H2,1H3,(H,27,28)	427.881	CC1=NN(C(=C1C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)Cl)C4=CC=C(C=C4)F	C21H15ClFN3O2S	RTLMHOJYSNZDDT-UHFFFAOYSA-N				lincs	LSM-16536;	;formula	C21H15ClFN3O2S
chebi:7386				4-acetamidobutanal		N4-Acetylaminobutanal	C6H11NO2	4-(acetylamino)butanal	N-(4-oxobutyl)acetamide	[H]C(=O)CCCNC(C)=O	4-acetamidobutanal	N-acetyl-4-aminobutanal	129.15708	InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)	4-Acetamidobutanal	DDSLGZOYEPKPSJ-UHFFFAOYSA-N		chebi:29347	chebi:73359		beilstein	1925525;	;kegg	C05936;	;formula	C6H11NO2
chebi:68700				epi-isochromophilone II		(7R,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-hydroxy-7-methyl-8-(2-oxopropyl)-7,8-dihydro-6H-isochromen-6-one	CC[C@H](C)\\C=C(C)\\C=C\\C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@@H](CC(C)=O)C2=CO1	C22H27ClO4	InChI=1S/C22H27ClO4/c1-6-13(2)9-14(3)7-8-16-11-17-18(12-27-16)19(10-15(4)24)22(5,26)21(25)20(17)23/h7-9,11-13,19,26H,6,10H2,1-5H3/b8-7+,14-9+/t13-,19-,22+/m0/s1	QEPMTPAOVMUVBT-NJCRSHSXSA-N	390.90000		chebi:51867	chebi:51689		pmid	16792406;	;formula	C22H27ClO4;	;reaxys	15840533
chebi:121153				3-(4-chlorophenyl)-5-[(phenylthio)methyl]isoxazole		C1=CC=C(C=C1)SCC2=CC(=NO2)C3=CC=C(C=C3)Cl	C16H12ClNOS	DCPRBQKGRRCVLV-UHFFFAOYSA-N	InChI=1S/C16H12ClNOS/c17-13-8-6-12(7-9-13)16-10-14(19-18-16)11-20-15-4-2-1-3-5-15/h1-10H,11H2	301.792		chebi:35683		lincs	LSM-32596;	;formula	C16H12ClNOS
chebi:72323				alogliptin		C18H21N5O2	alogliptinum	2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile	Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O	alogliptin	InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1	339.39160	alogliptine	alogliptina	ZSBOMTDTBDDKMP-OAHLLOKOSA-N		chebi:18379		wikipedia	Alogliptin;	;formula	C18H21N5O2;	;cas	850649-61-5;	;patent	WO2008028914	WO2010072680	US2007066635	EP1970063	WO2009022009	US2009275750;	;pmid	22106975	22429011	21558879	20040339	21595275	21205126	21806314	21595274	22512582	22237690	23289982	22296609	22419732	22162539	22651127	23220949	21733058	21397040	22832924	22249941	23298374	21431099	22583697	21682833;	;reaxys	10587993
chebi:124140				N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide		C25H32F3N3O5S	GHSBNWVRWBOOLF-PNLZDCPESA-N	543.601	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C)O[C@@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	InChI=1S/C25H32F3N3O5S/c1-16-12-31(17(2)15-32)24(33)20-6-5-7-21(29-37(4,34)35)23(20)36-22(16)14-30(3)13-18-8-10-19(11-9-18)25(26,27)28/h5-11,16-17,22,29,32H,12-15H2,1-4H3/t16-,17-,22+/m0/s1		chebi:35358		lincs	LSM-35582;	;formula	C25H32F3N3O5S
chebi:3531				Centarol		InChI=1S/C15H26O2/c1-10-6-7-11-12(13(10)16)14(2,3)8-5-9-15(11,4)17/h6,11-13,16-17H,5,7-9H2,1-4H3/t11-,12-,13+,15+/m1/s1	C15H26O2	238.366	Centarol	CC1=CC[C@@H]2[C@H]([C@H]1O)C(C)(C)CCC[C@]2(C)O	NUXLUAXOQWMFEE-CXTNEJHOSA-N				cas	57308-24-4;	;kegg	C09632;	;knapsack	C00003113;	;formula	C15H26O2
chebi:105128				2-oxo-2-[(6-oxo-1-cyclohexa-2,4-dienylidene)methylhydrazo]-N-(2-pyridinyl)acetamide		InChI=1S/C14H12N4O3/c19-11-6-2-1-5-10(11)9-16-18-14(21)13(20)17-12-7-3-4-8-15-12/h1-9,16H,(H,18,21)(H,15,17,20)	C1=CC=NC(=C1)NC(=O)C(=O)NNC=C2C=CC=CC2=O	284.271	C14H12N4O3	XWGOUOLYGOQDNC-UHFFFAOYSA-N		chebi:22475		lincs	LSM-16491;	;formula	C14H12N4O3
chebi:96330				3-(2-fluorophenyl)-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3F)N=N2)[C@@H](C)CO	C23H33FN6O4	476.545	InChI=1S/C23H33FN6O4/c1-16-11-30(17(2)14-31)22(32)9-6-10-29-12-18(26-27-29)15-34-21(16)13-28(3)23(33)25-20-8-5-4-7-19(20)24/h4-5,7-8,12,16-17,21,31H,6,9-11,13-15H2,1-3H3,(H,25,33)/t16-,17+,21-/m1/s1	UGDLKAPALXLDHQ-LLGFUMIMSA-N		chebi:24995		lincs	LSM-7709;	;formula	C23H33FN6O4
chebi:63417				UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose(2-)		UDP-2,4-bis(acetylamino)-2,4,6-trideoxy-beta-L-altropyranose	C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(C)=O	InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-2/t7-,10+,12-,13+,14+,15-,16+,17+,18+/m0/s1	630.39030	KCAODEOZHCZEBC-SXTUWYCGSA-L	UDP-2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose	C19H28N4O16P2				pmid	16728396	16751642;	;formula	C19H28N4O16P2
chebi:81151				gamma-Terpineol		4-Isopropylidene-1-methylcyclohexanol	1-Methyl-4-(1-methylethylidene)cyclohexanol, 9CI	g-Terpineol	CC(C)=C1CCC(C)(O)CC1	154.24930	NNRLDGQZIVUQTE-UHFFFAOYSA-N	C10H18O	InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h11H,4-7H2,1-3H3	1-methyl-4-(propan-2-ylidene)cyclohexan-1-ol	1-Methyl-4-(1-methylethylidene)cyclohexan-1-ol				wikipedia	Terpineol;	;kegg	C17518;	;hmdb	HMDB36993;	;formula	C10H18O;	;cas	586-81-2;	;pmid	20809147;	;knapsack	C00010935
chebi:107566				6-amino-4-(4-tert-butylphenyl)-3-methyl-1-phenyl-5-pyrazolo[3,4-b]pyridinecarbonitrile		InChI=1S/C24H23N5/c1-15-20-21(16-10-12-17(13-11-16)24(2,3)4)19(14-25)22(26)27-23(20)29(28-15)18-8-6-5-7-9-18/h5-13H,1-4H3,(H2,26,27)	CC1=NN(C2=C1C(=C(C(=N2)N)C#N)C3=CC=C(C=C3)C(C)(C)C)C4=CC=CC=C4	381.474	REHVFFROLQVHGZ-UHFFFAOYSA-N	C24H23N5				lincs	LSM-18922;	;formula	C24H23N5
chebi:96112				(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		FZSLNURVQGYNPU-JKSBSHDWSA-N	C24H29N3O4	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC(=CC=C3)OC)O[C@H]1CNC)[C@H](C)CO	423.506	InChI=1S/C24H29N3O4/c1-16-14-27(17(2)15-28)24(29)21-11-19(12-26-23(21)31-22(16)13-25-3)9-8-18-6-5-7-20(10-18)30-4/h5-7,10-12,16-17,22,25,28H,13-15H2,1-4H3/t16-,17+,22-/m0/s1		chebi:51683		lincs	LSM-7491;	;formula	C24H29N3O4
chebi:65543				Norcaesalpinin B		C23H30O7	InChI=1S/C23H30O7/c1-12(24)29-18-11-19(30-13(2)25)22(5)16-10-17-15(7-9-28-17)20(26)14(16)6-8-23(22,27)21(18,3)4/h7,9,14,16,18-19,27H,6,8,10-11H2,1-5H3/t14-,16+,18-,19+,22+,23-/m1/s1	[(1S,3R,4aR,6aR,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3-yl] acetate	418.48010	MPFACQITBMQUJJ-PQIIFOIOSA-N	(1S,3R,4aR,6aR,11aS,11bS)-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-1,3-diyl diacetate	[H][C@@]12CC[C@@]3(O)C(C)(C)[C@@H](C[C@H](OC(C)=O)[C@]3(C)[C@@]1([H])Cc1occc1C2=O)OC(C)=O				pmid	15921414;	;formula	C23H30O7
chebi:129302				N-[[(3S,9R,10R)-16-(benzenesulfonamido)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-(dimethylamino)-N-methylbutanamide		DZASKTSCZMWXLR-ZPCULFKHSA-N	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	660.867	InChI=1S/C34H52N4O7S/c1-25-22-38(26(2)24-39)34(41)30-21-28(35-46(42,43)29-14-8-7-9-15-29)17-18-31(30)45-27(3)13-10-11-20-44-32(25)23-37(6)33(40)16-12-19-36(4)5/h7-9,14-15,17-18,21,25-27,32,35,39H,10-13,16,19-20,22-24H2,1-6H3/t25-,26+,27+,32+/m1/s1	C34H52N4O7S		chebi:24995		lincs	LSM-40853;	;formula	C34H52N4O7S
chebi:65059				behenoyl-CoA(4-)		CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	docosanoyl-coenzyme A(4-)	C43H74N7O17P3S	docosanoyl-CoA	InChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/t32-,36-,37-,38+,42-/m1/s1	1086.07100	NDDZLVOCGALPLR-GNSUAQHMSA-J	docosanoyl-CoA(4-)	behenoyl-coenzyme A(4-)		chebi:83139	chebi:77332		formula	C43H74N7O17P3S
chebi:110839				N-[(4R,7R,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		InChI=1S/C26H34N4O6/c1-15-12-30(25(32)18-6-7-18)16(2)14-35-22-9-8-19(27-24(31)21-10-17(3)36-28-21)11-20(22)26(33)29(4)13-23(15)34-5/h8-11,15-16,18,23H,6-7,12-14H2,1-5H3,(H,27,31)/t15-,16-,23-/m1/s1	ZNOAHICTVVWKDV-CKNGIIGNSA-N	C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4	C26H34N4O6	498.572		chebi:24995		lincs	LSM-22283;	;formula	C26H34N4O6
chebi:58581				precorrin-8X(7-)		3,3',3'',3'''-[(1R,2S,3S,7S,8S,11S,17R,18R,19R)-2,7,18-tris(carboxylatomethyl)-1,2,5,7,11,12,15,17-octamethylcorrin-3,8,13,17-tetrayl]tetrapropanoate	InChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1	873.92070	C45H53N4O14	CC1C2=N[C@@](C)(CC3=N\\C(=C(C)/C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O	precorrin-8X	IGCZFSMEIXUSJY-FKUSVXTQSA-G		chebi:59140		formula	C45H53N4O14
chebi:95682				(2R,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[2-(2-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C28H36N4O3/c1-20-16-32(21(2)19-33)28(34)25-14-23(11-12-24-10-6-7-13-29-24)15-30-27(25)35-26(20)18-31(3)17-22-8-4-5-9-22/h6-7,10,13-15,20-22,26,33H,4-5,8-9,16-19H2,1-3H3/t20-,21+,26-/m0/s1	C28H36N4O3	CLQLHKYRPGBFMB-UZINWLIJSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=CC=N3)O[C@H]1CN(C)CC4CCCC4)[C@H](C)CO	476.611		chebi:35618		lincs	LSM-7061;	;formula	C28H36N4O3
chebi:49198				2-O-sinapoyl-D-glucaric acid		XQQYFEOTBHJJDK-GRRSETRSSA-N	C17H20O12	416.33350	InChI=1S/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)/b4-3+/t12-,13-,14-,15+/m0/s1	2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-D-glucaric acid	COc1cc(cc(OC)c1O)\\C=C\\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C(O)=O)C(O)=O		chebi:46638		formula	C17H20O12
chebi:51709				diboron(4+)		JKLOYUWGBHSXTM-UHFFFAOYSA-N	[B++][B++]	[B2](4+)	B2(4+)	diboron(4+)	21.62200	B2	InChI=1S/B2/c1-2/q+4		chebi:51708		formula	B2
chebi:123040				N-[(1R,3S,4aS,9aR)-3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-4-oxanecarboxamide		C27H31ClN2O6	InChI=1S/C27H31ClN2O6/c28-18-3-1-16(2-4-18)14-29-25(32)13-20-12-22-21-11-19(30-27(33)17-7-9-34-10-8-17)5-6-23(21)36-26(22)24(15-31)35-20/h1-6,11,17,20,22,24,26,31H,7-10,12-15H2,(H,29,32)(H,30,33)/t20-,22-,24+,26+/m0/s1	514.999	C1COCCC1C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	OKSBXXIUCLCGOM-LFSKCEFNSA-N				lincs	LSM-34483;	;formula	C27H31ClN2O6
chebi:70262				aglaiabbreviatin A		JRGYNXKJYVLQBR-QPBHWVAKSA-N	InChI=1S/C27H40O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h12,16-20H,7-11,13-15H2,1-6H3/t17-,18+,19+,20-,24+,25-,26-,27+/m1/s1	C27H40O3	C[C@@]1(OC(=O)C=C1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C	412.60470	rel-(5alpha)-4,4,8,14-tetramethyl-20,24-epoxy-18-norchol-22-ene-3,24-dione		chebi:50523	chebi:36130		pmid	21087017;	;formula	C27H40O3;	;reaxys	21155746
chebi:105893				N-[3-(3,5-dimethyl-1-pyrazolyl)-2-hydroxypropyl]-N-(4-methylphenyl)-2-naphthalenesulfonamide		C25H27N3O3S	449.567	InChI=1S/C25H27N3O3S/c1-18-8-11-23(12-9-18)28(17-24(29)16-27-20(3)14-19(2)26-27)32(30,31)25-13-10-21-6-4-5-7-22(21)15-25/h4-15,24,29H,16-17H2,1-3H3	CC1=CC=C(C=C1)N(CC(CN2C(=CC(=N2)C)C)O)S(=O)(=O)C3=CC4=CC=CC=C4C=C3	WHVQUFOUFLVPRB-UHFFFAOYSA-N				lincs	LSM-17254;	;formula	C25H27N3O3S
chebi:116271				N-[[3-(3-methylphenyl)-1-(4-methylphenyl)-4-pyrazolyl]methyl]-3-(1-pyrazolyl)-1-propanamine		CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC(=CC=C3)C)CNCCCN4C=CC=N4	InChI=1S/C24H27N5/c1-19-8-10-23(11-9-19)29-18-22(17-25-12-4-14-28-15-5-13-26-28)24(27-29)21-7-3-6-20(2)16-21/h3,5-11,13,15-16,18,25H,4,12,14,17H2,1-2H3	WTEOAHRLJGTWRZ-UHFFFAOYSA-N	385.506	C24H27N5				lincs	LSM-27726;	;formula	C24H27N5
chebi:64526				phosphatidylcholine 38:4		phosphatidylcholine(38:4)	[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	PC(38:4)	C46H84NO8P	809.593445	GPCho(38:4)	PC 38:4		chebi:57643		pmid	19347970;	;formula	C46H84NO8P
chebi:108782				N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-tetrazolyl)acetamide		FEGVFSOLSHLDDV-YZVOILCLSA-N	C21H31N7O4	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@@H]1CN(C)C)[C@@H](C)CO	InChI=1S/C21H31N7O4/c1-14-9-28(15(2)12-29)21(31)8-16-7-17(23-20(30)11-27-13-22-24-25-27)5-6-18(16)32-19(14)10-26(3)4/h5-7,13-15,19,29H,8-12H2,1-4H3,(H,23,30)/t14-,15-,19+/m0/s1	445.516				lincs	LSM-20181;	;formula	C21H31N7O4
chebi:20858				C19-gibberellin		C19-gibberellins		chebi:24250		formula	
chebi:91009				9,10-dimethoxypterocarpan-3-O-beta-D-glucoside		C12C(C=3C=CC(=C(C3O1)OC)OC)COC4=C2C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O	9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c][1]benzopyran-3-yl beta-D-glucopyranoside	InChI=1S/C23H26O10/c1-28-14-6-5-11-13-9-30-15-7-10(3-4-12(15)20(13)33-21(11)22(14)29-2)31-23-19(27)18(26)17(25)16(8-24)32-23/h3-7,13,16-20,23-27H,8-9H2,1-2H3/t13?,16-,17-,18+,19-,20?,23-/m1/s1	462.447	PCIXSTFFMHVOMF-NFOIBEGASA-N	C23H26O10		chebi:35618	chebi:26377	chebi:22798		pmid	15763368	25844502;	;formula	C23H26O10;	;reaxys	27695500
chebi:103506				N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide		CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C	InChI=1S/C32H49N3O6S/c1-7-17-34(6)21-31-24(3)20-35(25(4)22-36)32(37)29-19-27(33-42(38,39)28-14-11-23(2)12-15-28)13-16-30(29)41-26(5)10-8-9-18-40-31/h11-16,19,24-26,31,33,36H,7-10,17-18,20-22H2,1-6H3/t24-,25+,26-,31-/m1/s1	603.815	YZTWEKNKNNRJIX-FVCFNFBRSA-N	C32H49N3O6S		chebi:24995		lincs	LSM-14850;	;formula	C32H49N3O6S
chebi:85110				trans-3,cis-5-dienoyl-CoA(4-)		CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C\\C=C/[*]	C27H37N7O17P3SR	(3E,5Z)-dienoyl-CoA		chebi:58521		formula	C27H37N7O17P3SR
chebi:101283				N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide		C28H44F3N3O5	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F	InChI=1S/C28H44F3N3O5/c1-19-16-34(20(2)18-35)27(37)23-15-22(32(4)5)10-11-24(23)39-21(3)9-7-8-14-38-25(19)17-33(6)26(36)12-13-28(29,30)31/h10-11,15,19-21,25,35H,7-9,12-14,16-18H2,1-6H3/t19-,20+,21+,25-/m0/s1	IUWUHICBQVKRRR-SMTRIPRVSA-N	559.662		chebi:24995		lincs	LSM-12649;	;formula	C28H44F3N3O5
chebi:78414				CZC-25146		COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1)N1CCOCC1	CLGWUCNXOBLWFM-UHFFFAOYSA-N	InChI=1S/C22H25ClN6O4S/c1-32-20-13-15(29-9-11-33-12-10-29)7-8-19(20)26-22-24-14-16(23)21(27-22)25-17-5-3-4-6-18(17)28-34(2,30)31/h3-8,13-14,28H,9-12H2,1-2H3,(H2,24,25,26,27)	C22H25ClN6O4S	504.99000	N-{2-[(5-chloro-2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}methanesulfonamide		chebi:35618	chebi:35358		pmid	21812418	24725412;	;formula	C22H25ClN6O4S;	;reaxys	19687577
chebi:38238				prosolanapyrone II		304.38076	C18H24O4	COc1cc(\\C=C\\CCCC\\C=C\\C=C\\C)oc(=O)c1CO	InChI=1S/C18H24O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-13,19H,7-10,14H2,1-2H3/b4-3+,6-5+,12-11+	3-(hydroxymethyl)-4-methoxy-6-[(1E,7E,9E)-undeca-1,7,9-trien-1-yl]-2H-pyran-2-one	FAKIZFXTXMMNRM-JHHIBIJLSA-N	prosolanapyrone II		chebi:38237	chebi:15734		beilstein	7212825;	;pmid	9659400	20486243;	;formula	C18H24O4;	;reaxys	7212825
chebi:80856				Axisothiocyanate 3		CC(C)[C@@H]1CC[C@@H](C)[C@]2(CCC(C)=C2)[C@@H]1N=C=S	QEUKPIZJCSOXDW-QKPAOTATSA-N	C16H25NS	263.44100	InChI=1S/C16H25NS/c1-11(2)14-6-5-13(4)16(15(14)17-10-18)8-7-12(3)9-16/h9,11,13-15H,5-8H2,1-4H3/t13-,14+,15-,16-/m1/s1				cas	59633-81-7;	;kegg	C17007;	;knapsack	C00021647;	;formula	C16H25NS
chebi:31704				Iodipamide meglumine		Adipiodone meglumine	Adipiodone meglumine Injection	Iodipamide meglumine	C20H14I6N2O6.2C7H17NO5				cas	3521-84-4;	;kegg	D01916;	;formula	C20H14I6N2O6.2C7H17NO5
chebi:64147				5-nonyloxytryptamine oxalate		3-(2-aminoethyl)-5-nonyloxyindole oxalate	2-[5-(nonyloxy)-1H-indol-3-yl]ethanaminium hydrogen oxalate	2-[5-(nonyloxy)-1H-indol-3-yl]ethanamine oxalate	O-nonylserotonin oxalate	OC(=O)C(O)=O.CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1	JORSCLBFSAAOFR-UHFFFAOYSA-N	InChI=1S/C19H30N2O.C2H2O4/c1-2-3-4-5-6-7-8-13-22-17-9-10-19-18(14-17)16(11-12-20)15-21-19;3-1(4)2(5)6/h9-10,14-15,21H,2-8,11-13,20H2,1H3;(H,3,4)(H,5,6)	2-[5-(nonyloxy)-1H-indol-3-yl]ethanamine ethanedioate	392.48920	C21H32N2O5				reaxys	7065207;	;formula	C21H32N2O5
chebi:127731				N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide		UVSCGJDGVAXROK-ITEXHPTBSA-N	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC	InChI=1S/C37H55N3O6/c1-26-22-40(27(2)25-41)37(43)33-21-31(38-36(42)30-12-7-6-8-13-30)16-19-34(33)46-28(3)11-9-10-20-45-35(26)24-39(4)23-29-14-17-32(44-5)18-15-29/h14-19,21,26-28,30,35,41H,6-13,20,22-25H2,1-5H3,(H,38,42)/t26-,27+,28+,35+/m0/s1	C37H55N3O6	637.851		chebi:24995		lincs	LSM-39288;	;formula	C37H55N3O6
chebi:100448				2-[(1S,3R,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		VIZOEWJOWGMLTK-WFHOOFKDSA-N	InChI=1S/C28H36N4O5/c33-18-25-27-23(16-21(36-25)17-26(34)29-11-14-32-12-5-2-6-13-32)22-15-20(9-10-24(22)37-27)31-28(35)30-19-7-3-1-4-8-19/h1,3-4,7-10,15,21,23,25,27,33H,2,5-6,11-14,16-18H2,(H,29,34)(H2,30,31,35)/t21-,23+,25+,27-/m1/s1	508.610	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5	C28H36N4O5				lincs	LSM-11823;	;formula	C28H36N4O5
chebi:115808				1-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		InChI=1S/C21H34N4O4/c1-13(2)23-21(27)24-16-7-8-17-18(9-16)29-12-15(4)22-10-14(3)19(28-6)11-25(5)20(17)26/h7-9,13-15,19,22H,10-12H2,1-6H3,(H2,23,24,27)/t14-,15+,19+/m0/s1	BCEADABJMKBPCA-QMTMVMCOSA-N	C21H34N4O4	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C	406.520		chebi:24995		lincs	LSM-27265;	;formula	C21H34N4O4
chebi:22811				beta-D-mannosylqueosine		beta-D-mannosylqueosine		chebi:29098		
chebi:78096				hexadecadienoate		[O-]C([*])=O	hexadecadienoate	251.3844	C16H27O2		chebi:76567	chebi:57560		formula	C16H27O2
chebi:81895				Bromethalin		CN(c1c(Br)cc(Br)cc1Br)c1c(cc(cc1C(F)(F)F)[N+]([O-])=O)[N+]([O-])=O	InChI=1S/C14H7Br3F3N3O4/c1-21(13-9(16)2-6(15)3-10(13)17)12-8(14(18,19)20)4-7(22(24)25)5-11(12)23(26)27/h2-5H,1H3	577.93000	C14H7Br3F3N3O4	USMZPYXTVKAYST-UHFFFAOYSA-N				cas	63333-35-7;	;kegg	C18697;	;formula	C14H7Br3F3N3O4
chebi:107531				1-(3,5-dimethylphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea		InChI=1S/C18H19N3O2S/c1-11-6-12(2)8-14(7-11)20-18(23)19-13-4-5-16-15(9-13)21(3)17(22)10-24-16/h4-9H,10H2,1-3H3,(H2,19,20,23)	C18H19N3O2S	XUIAATHNEQWORS-UHFFFAOYSA-N	CC1=CC(=CC(=C1)NC(=O)NC2=CC3=C(C=C2)SCC(=O)N3C)C	341.429				lincs	LSM-18887;	;formula	C18H19N3O2S
chebi:20653				5alpha-estrane		5alpha-estrane	246.43080	5alpha-oestrane	[H][C@]12CCCC[C@]1([H])[C@@]1([H])CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CC2	GRXPVLPQNMUNNX-SUMCQTLJSA-N	InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13-,14+,15-,16-,17+,18+/m1/s1	5alpha-Oestran	C18H30		chebi:23966		beilstein	2553600;	;formula	C18H30
chebi:61460				UDP-beta-L-arabinofuranose		InChI=1S/C14H22N2O16P2/c17-3-5-8(19)11(22)13(30-5)31-34(26,27)32-33(24,25)28-4-6-9(20)10(21)12(29-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1	uridine 5'-[3-(L-arabinofuranosyl) dihydrogen diphosphate]	QGNZSCRNMXQWNR-IAZOVDBXSA-N	C14H22N2O16P2	UDP-beta-L-Araf	uridine 5'-diphospho-beta-L-arabinofuranose	536.27580	OC[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O		chebi:17297		metacyc	CPD-12511;	;pmid	20149347	17182701	20057139;	;formula	C14H22N2O16P2;	;reaxys	8884933
chebi:132944				octadec-9-enoate		281.454	C18:1, n-9(1-)	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1	ZQPPMHVWECSIRJ-UHFFFAOYSA-M	9-octadecenoate	C18H33O2	octadec-9-enoate	Delta(9)-octadecenoate	C(=CCCCCCCCC)CCCCCCCC(=O)[O-]		chebi:78049		formula	C18H33O2
chebi:57380				icosanoyl-CoA(4-)		JYLSVNBJLYCSSW-IBYUJNRCSA-J	1058.01700	InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/t30-,34-,35-,36+,40-/m1/s1	C41H70N7O17P3S	eicosanoyl-CoA	3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(icosanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} diphosphate)	CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	eicosanoyl-CoA(4-)		chebi:83139	chebi:77332		formula	C41H70N7O17P3S
chebi:130942				N-[[(2R,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxy-N-propan-2-ylacetamide		MGAORVRFBDAGHY-FUDKSRODSA-N	C23H34N2O3	CC(C)N(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCCC3)C(=O)COC	386.529	InChI=1S/C23H34N2O3/c1-16(2)25(22(27)15-28-3)13-20-23(21(14-26)24-20)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h7,9-12,16,20-21,23-24,26H,4-6,8,13-15H2,1-3H3/t20-,21-,23-/m0/s1				lincs	LSM-42490;	;formula	C23H34N2O3
chebi:84460				10-PAHSA		10-(hexadecanoyloxy)octadecanoic acid	InChI=1S/C34H66O4/c1-3-5-7-9-11-12-13-14-15-16-17-23-27-31-34(37)38-32(28-24-20-10-8-6-4-2)29-25-21-18-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)/p-1	UVHRDGWHIDFWID-UHFFFAOYSA-M	palmitic acid-10-hydroxystearic acid	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCC([O-])=O	10-(palmitoyloxy)stearic acid	10-(palmitoyloxy)octadecanoic acid	C34H65O4	537.87800		chebi:84426	chebi:15904		formula	C34H65O4
chebi:111056				1-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		584.748	C32H48N4O6	IYJPIDGCXVWPNR-KJMNMTOCSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC	InChI=1S/C32H48N4O6/c1-22-19-36(23(2)21-37)31(38)28-18-26(34(4)5)13-16-29(28)42-24(3)10-8-9-17-41-30(22)20-35(6)32(39)33-25-11-14-27(40-7)15-12-25/h11-16,18,22-24,30,37H,8-10,17,19-21H2,1-7H3,(H,33,39)/t22-,23-,24-,30+/m1/s1		chebi:24995		lincs	LSM-22499;	;formula	C32H48N4O6
chebi:83524				pinoxaden		C23H32N2O4	8-(2,6-diethyl-p-tolyl)-1,2,4,5-tetrahydro-7-oxo-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropionate	8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropanoate	CCc1cc(C)cc(CC)c1-c1c(OC(=O)C(C)(C)C)n2CCOCCn2c1=O	400.51120	InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3	MGOHCFMYLBAPRN-UHFFFAOYSA-N		chebi:33308		cas	243973-20-8;	;pesticides	pinoxaden;	;pmid	24759052	24485310;	;formula	C23H32N2O4;	;reaxys	11330254
chebi:69878				ajugamarin A1		(1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2E)-2-methylbut-2-enoate	548.62190	HZPBAEMQRBYDPW-CJARLIFWSA-N	C29H40O10	C\\C=C(/C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O	InChI=1S/C29H40O10/c1-7-16(2)26(34)39-22-8-9-28(14-37-28)29(15-36-18(4)30)23(38-19(5)31)10-17(3)27(6,25(22)29)12-21(32)20-11-24(33)35-13-20/h7,11,17,21-23,25,32H,8-10,12-15H2,1-6H3/b16-7+/t17-,21+,22-,23+,25-,27+,28+,29-/m1/s1		chebi:47622	chebi:133131	chebi:50523	chebi:49193		reaxys	5786632;	;formula	C29H40O10;	;pmid	21682262
chebi:3155				Borrerine		Borrerine	C16H20N2	240.344	InChI=1S/C16H20N2/c1-11(2)10-15-16-13(8-9-18(15)3)12-6-4-5-7-14(12)17-16/h4-7,10,15,17H,8-9H2,1-3H3	CN1CCc2c([nH]c3ccccc23)C1C=C(C)C	RCNFEGDNDAQFRX-UHFFFAOYSA-N				cas	51076-19-8;	;kegg	C09054;	;knapsack	C00001692;	;formula	C16H20N2
chebi:80922				dTDP-3-amino-4,6-deoxy-3,4-dehydroglucose		InChI=1S/C16H25N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h3,5,8,10-13,15,20-21H,4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,10+,11-,12-,13-,15-/m1/s1	529.32950	VTWGXCJWQCTQLN-ZFQKUWSNSA-N	C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)C(N)=C1	C16H25N3O13P2		chebi:26433		kegg	C17093;	;formula	C16H25N3O13P2
chebi:37994				1,1'-diethyl-2,2'-cyanine		1,1'-diethyl-2,2'-cyanine	1-ethyl-2-{[1-ethylquinolin-2(1H)-ylidene]methyl}quinolinium	327.44220	InChI=1S/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1	C23H23N2	pseudoisocyanine	AGJZCWVTGOVGBS-UHFFFAOYSA-N	Decynium 22	[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC				cas	20766-49-8;	;beilstein	3566502;	;formula	C23H23N2
chebi:36400				(3R,5R)-thiomorpholine-3,5-dicarboxylic acid		191.20600	OC(=O)[C@@H]1CSC[C@H](N1)C(O)=O	(3R,5R)-thiomorpholine-3,5-dicarboxylic acid	MHRLWUPLSHYLOK-IMJSIDKUSA-N	C6H9NO4S	InChI=1S/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4-/m0/s1		chebi:36397		beilstein	4294091;	;formula	C6H9NO4S
chebi:15632		chebi:10924	chebi:60942	chebi:18601	chebi:2061	chebi:20573		5(S)-HPETE		(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid	5(S)-HPETE	(6E,8Z,11Z,14Z)-(5S)-5-Hydroperoxyeicosa-6,8,11,14-tetraenoic acid	CCCCC\\C=C/C\\C=C/C\\C=C/C=C/[C@H](CCCC(O)=O)OO	C20H32O4	5S-HpETE	5-Hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoate	336.46568	(5S,6E,8Z,11Z,14Z)-5-hydroperoxyeicosa-6,8,11,14-tetraenoic acid	JNUUNUQHXIOFDA-JGKLHWIESA-N	(5S,6E,8Z,11Z,14Z)-5-Hydroperoxyicosa-6,8,11,14-tetraenoate	(S)-5-HPETE	5(S)-hydroxyperoxy-6E,8Z,11Z,14Z-icosatetraenoic acid	5(S)-hydroperoxy-6(E),8(Z),11(Z),14(Z)-eicosatetraenoic acid	InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1	5(S)-Hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid	(6E,8Z,11Z,14Z)-(5S)-5-Hydroperoxyeicosa-6,8,11,14-tetraenoate		chebi:91268		kegg	C05356;	;hmdb	HMDB11135;	;formula	C20H32O4;	;lipid_maps_instance	LMFA03060012;	;cas	71774-08-8;	;reaxys	5282501
chebi:104762				N-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h6-8,12-15,17,21-23,28,31,34H,9-11,16,18-20H2,1-5H3/t21-,22-,23+,28-/m0/s1	589.746	SCSZUZCJLHTTSJ-QKFCCHLXSA-N	C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	C30H43N3O7S		chebi:24995		lincs	LSM-16125;	;formula	C30H43N3O7S
chebi:73780				furano[2'',3'':6,7]aurone		InChI=1S/C17H10O3/c18-16-13-6-7-14-12(8-9-19-14)17(13)20-15(16)10-11-4-2-1-3-5-11/h1-10H/b15-10-	O=C1c2ccc3occc3c2O\\C1=C/c1ccccc1	262.25950	C17H10O3	(2Z)-2-benzylidenebenzo[1,2-b:3,4-b']difuran-3(2H)-one	YVBYFIDGVMQYJN-GDNBJRDFSA-N		chebi:3992		formula	C17H10O3;	;lipid_maps_instance	LMPK12130001
chebi:69740				N-[2-(4-Hydroxyphenyl)-2-oxoethyl]hexanamide		ZEVRIGOUYMJMLE-UHFFFAOYSA-N	249.30560	CCCCCC(=O)NCC(=O)c1ccc(O)cc1	InChI=1S/C14H19NO3/c1-2-3-4-5-14(18)15-10-13(17)11-6-8-12(16)9-7-11/h6-9,16H,2-5,10H2,1H3,(H,15,18)	C14H19NO3		chebi:22187		pmid	21591808;	;formula	C14H19NO3
chebi:38369				cis-pent-3-enoic acid		C5H8O2	cis-beta,gamma-penteneoic acid	(3Z)-pent-3-enoic acid	(Z)-pent-3-enoic acid	UIUWNILCHFBLEQ-IHWYPQMZSA-N	100.11582	cis-3-pentenoic acid	(Z)-3-pentenoic acid	C\\C=C/CC(O)=O	Z-3-Pentensaeure	C5:1, n-2 cis	InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2-	cis-Pent-3-ensaeure		chebi:38368		cas	33698-87-2;	;reaxys	1720745;	;formula	C5H8O2
chebi:82347				4,4'-Bis(dimethylamino)benzophenone		C17H20N2O	VVBLNCFGVYUYGU-UHFFFAOYSA-N	CN(C)c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C	InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3	Michler's ketone	268.35350		chebi:22726		cas	90-94-8;	;kegg	C19266;	;formula	C17H20N2O
chebi:43525				1-(3-\{6-[(cyclopropylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl\}phenyl)ethanone		306.36188	C18H18N4O	1-(3-{6-[(cyclopropylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}phenyl)ethanone				pdbechem	IYZ;	;formula	C18H18N4O
chebi:100305				2-[(2S,4aR,12aS)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide		CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)NC4CCCCC4	C23H33N3O6S	479.592	InChI=1S/C23H33N3O6S/c1-26-19-10-9-17(13-22(27)24-15-6-4-3-5-7-15)32-21(19)14-31-20-11-8-16(25-33(2,29)30)12-18(20)23(26)28/h8,11-12,15,17,19,21,25H,3-7,9-10,13-14H2,1-2H3,(H,24,27)/t17-,19+,21+/m0/s1	VOOHCFNIWPJMMM-FBBABVLZSA-N		chebi:35358		lincs	LSM-11680;	;formula	C23H33N3O6S
chebi:8622				Psychotrine		464.597	NCALAYAMQHIWMN-REIDKSKDSA-N	Psychotrine	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc12	InChI=1S/C28H36N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,24,31H,5-11,16H2,1-4H3/t17-,20-,24-/m0/s1	C28H36N2O4				cas	7633-29-6;	;kegg	C09612;	;knapsack	C00001907;	;formula	C28H36N2O4
chebi:130865				(1R)-2-[cyclobutyl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-N-(4-methoxyphenyl)-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C31H38N4O5	546.658	FCVPSBUWBQZYJZ-SANMLTNESA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)C(=O)NC5=CC=C(C=C5)OC)C(=O)C6CCC6)CO	InChI=1S/C31H38N4O5/c1-33-25-17-23(40-3)11-12-24(25)27-28(33)26(18-36)35(29(37)20-5-4-6-20)19-31(27)13-15-34(16-14-31)30(38)32-21-7-9-22(39-2)10-8-21/h7-12,17,20,26,36H,4-6,13-16,18-19H2,1-3H3,(H,32,38)/t26-/m0/s1				lincs	LSM-42414;	;formula	C31H38N4O5
chebi:31694				Improsulfan tosylate		C8H20NO6S2.C7H7O3S	Improsulfan tosylate				cas	32784-82-0;	;kegg	D01497;	;formula	C8H20NO6S2.C7H7O3S
chebi:107564				5-[(2,4-dichlorophenoxy)methyl]-N-(2-fluorophenyl)-2-furancarboxamide		380.198	InChI=1S/C18H12Cl2FNO3/c19-11-5-7-16(13(20)9-11)24-10-12-6-8-17(25-12)18(23)22-15-4-2-1-3-14(15)21/h1-9H,10H2,(H,22,23)	C1=CC=C(C(=C1)NC(=O)C2=CC=C(O2)COC3=C(C=C(C=C3)Cl)Cl)F	MYYIHYITRHWMGQ-UHFFFAOYSA-N	C18H12Cl2FNO3				lincs	LSM-18920;	;formula	C18H12Cl2FNO3
chebi:99254				3,3,3-trifluoro-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-[(1-methyl-4-imidazolyl)sulfonyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide		575.603	ZYJJQNOXPHIYRR-YRNRMSPPSA-N	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C3=CN(C=N3)C	C24H32F3N5O6S	InChI=1S/C24H32F3N5O6S/c1-15-10-32(39(35,36)22-12-30(3)14-28-22)16(2)13-38-19-8-17(29-21(33)9-24(25,26)27)6-7-18(19)23(34)31(4)11-20(15)37-5/h6-8,12,14-16,20H,9-11,13H2,1-5H3,(H,29,33)/t15-,16+,20-/m0/s1		chebi:24995		lincs	LSM-10633;	;formula	C24H32F3N5O6S
chebi:58257				S-(4-bromophenyl)-L-cysteine zwitterion		276.15000	InChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1	[NH3+][C@@H](CSc1ccc(Br)cc1)C([O-])=O	C9H10BrNO2S	(2R)-2-ammonio-3-[(4-bromophenyl)sulfanyl]propanoate	JULKRQGCYVMHSB-QMMMGPOBSA-N	(2R)-2-azaniumyl-3-[(4-bromophenyl)sulfanyl]propanoate				formula	C9H10BrNO2S
chebi:121122				2-[4-(pyridin-4-ylmethylsulfamoyl)phenoxy]acetic acid methyl ester		InChI=1S/C15H16N2O5S/c1-21-15(18)11-22-13-2-4-14(5-3-13)23(19,20)17-10-12-6-8-16-9-7-12/h2-9,17H,10-11H2,1H3	COC(=O)COC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=NC=C2	336.365	KWOPGQHDAHERLP-UHFFFAOYSA-N	C15H16N2O5S		chebi:25384		lincs	LSM-32565;	;formula	C15H16N2O5S
chebi:30137				trihydridoaluminium(.1+)		UGETZQQDAYQULB-UHFFFAOYSA-N	alumaniumyl	30.00536	AlH3(.+)	InChI=1S/Al.3H/q+1;;;	trihydridoaluminium(.1+)	AlH3	[AlH3](.+)	[H][Al+]([H])[H]				gmelin	81571;	;formula	AlH3
chebi:15766		chebi:12490	chebi:21680	chebi:7251		N-benzoyl-D-arginine-4-nitroanilide		InChI=1S/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/t16-/m1/s1	N-benzoyl-D-arginine-4-nitroanilide	398.41602	NC(=N)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(cc1)[N+]([O-])=O	Bz-Arg-p-nitroanilide	N(2)-benzoyl-N-(4-nitrophenyl)-D-argininamide	N-Benzoyl-D-arginine-4-nitroanilide	RKDYKIHMFYAPMZ-MRXNPFEDSA-N	C19H22N6O4				kegg	C04303;	;formula	C19H22N6O4
chebi:37892				cycloocta-1,3,6-triene		106.16500	InChI=1S/C8H10/c1-2-4-6-8-7-5-3-1/h1-4,7-8H,5-6H2/b3-1-,4-2-,8-7-	C8H10	LHNSMWDERKGLJK-DKPWQKSPSA-N	cycloocta-1,3,6-triene	C1\\C=C/C\\C=C/C=C\\1	1,3,6-cyclooctatriene		chebi:51733		beilstein	1848165;	;cas	3725-30-2;	;gmelin	260126;	;formula	C8H10
chebi:120458				4-(1-benzotriazolyl)-3,5-dinitrobenzonitrile		C1=CC=C2C(=C1)N=NN2C3=C(C=C(C=C3[N+](=O)[O-])C#N)[N+](=O)[O-]	310.225	C13H6N6O4	InChI=1S/C13H6N6O4/c14-7-8-5-11(18(20)21)13(12(6-8)19(22)23)17-10-4-2-1-3-9(10)15-16-17/h1-6H	KKBPVHRLGDZJFG-UHFFFAOYSA-N				lincs	LSM-31901;	;formula	C13H6N6O4
chebi:43716				5'-O-sulfamoyladenosine		InChI=1S/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20)/t4-,6-,7-,10-/m1/s1	GNZLUJQJDPRUTD-KQYNXXCUSA-N	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OS(=O)(=O)N([H])[H])[C@@]1([H])O[H])n1c([H])nc2c(nc([H])nc12)N([H])[H]	C10H14N6O6S	5'-O-sulfamoyladenosine	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl sulfamate	346.32100				pdbechem	LMS;	;formula	C10H14N6O6S
chebi:91388				N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]methyl]phenyl]methanesulfonamide		C22H21F3N6O3S	CN(C1=CC=CC=C1CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)C4)S(=O)(=O)C	InChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)11-26-20-16(22(23,24)25)12-27-21(30-20)28-15-7-8-17-14(9-15)10-19(32)29-17/h3-9,12H,10-11H2,1-2H3,(H,29,32)(H2,26,27,28,30)	506.503	POJZIZBONPAWIV-UHFFFAOYSA-N		chebi:35358		lincs	LSM-1116;	;formula	C22H21F3N6O3S
chebi:132959				3-methyladipate		3-methyladipic acid anion	3-methylhexanedioic acid anions	3-methyladipate anions	3-methyladipates	3-methylhexanedioic acid anion	3-methyladipic acid anions	3-methyladipate anion		chebi:35693		formula	
chebi:43512				(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-(\{N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl\}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide		C33H41N5O6S2	(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide	(N-TERT-BUTYL-THIOPROLINE)-(5-ISOQUINOLYLOXYACETYL-METHYLTHIOALANINE)-ALLOPHENYLNORSTATINE	667.84074		chebi:48881		pdbechem	KNI;	;formula	C33H41N5O6S2
chebi:88443				PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0)		1-Docosahexaenoyl-2-palmitoyl-sn-glycero-3-phosphoserine	InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24-25,29,31,40-41H,3-4,6,8-10,12,14-16,19,22-23,26-28,30,32-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,18-17-,21-20-,25-24-,31-29-/t40-,41+/m1/s1	Phosphatidylserine(38:6)	PSer(22:6n3/16:0)	PSer(22:6w3/16:0)	PS(22:6/16:0)	Phosphatidylserine(22:6/16:0)	PSer(22:6/16:0)	(2S)-2-amino-3-({[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid	Phosphatidylserine(22:6w3/16:0)	PS(22:6n3/16:0)	C44H74NO10P	PSer(38:6)	Phosphatidylserine(22:6n3/16:0)	JXLHYMMCWFGINH-MUPPCIMWSA-N	[H][C@](COP(OC[C@@](COC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(=O)O)(C(O)=O)N	PS(38:6)	PS(22:6w3/16:0)	808.035		chebi:18303		hmdb	HMDB12442;	;pmid	20671299;	;formula	C44H74NO10P
chebi:68245				platensimycin B3		[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)Nc2c(O)cccc2O)[C@]31[H]	VAXBYZCUDVPKHJ-YIBOSTEYSA-N	C23H27NO5	397.46420	InChI=1S/C23H27NO5/c1-21(8-7-18(28)24-19-14(25)4-3-5-15(19)26)17(27)6-9-23-11-13-10-16(20(21)23)29-22(13,2)12-23/h3-6,9,13,16,20,25-26H,7-8,10-12H2,1-2H3,(H,24,28)/t13-,16+,20+,21-,22+,23+/m1/s1	N-(2,6-dihydroxyphenyl)-3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanamide		chebi:29347	chebi:3992	chebi:37407		reaxys	19317591;	;formula	C23H27NO5;	;pmid	21214253
chebi:97958				N-[(5S,6S,9S)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		DDFXZAACYDZOLE-AXHZCLLHSA-N	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3	495.677	InChI=1S/C25H41N3O5S/c1-18-14-28(15-20-9-7-6-8-10-20)19(2)17-33-23-13-21(26-34(5,30)31)11-12-22(23)25(29)27(3)16-24(18)32-4/h11-13,18-20,24,26H,6-10,14-17H2,1-5H3/t18-,19-,24+/m0/s1	C25H41N3O5S		chebi:24995		lincs	LSM-9337;	;formula	C25H41N3O5S
chebi:24928				isothiocyanic acid		InChI=1S/CHNS/c2-1-3/h2H	59.09138	imidosulfidocarbon	GRHBQAYDJPGGLF-UHFFFAOYSA-N	Isothiocyansaeure	isothiocyanic acid	[C(NH)S]	N=C=S	Isothiozyansaeure	HNCS	CHNS	azanediidosulfidocarbon				beilstein	1900391;	;cas	3129-90-6;	;gmelin	130289;	;formula	CHNS
chebi:17814		chebi:26591	chebi:15058	chebi:9002		salicin		saligenin beta-D-glucopyranoside	C13H18O7	salicyl alcohol glucoside	2-(hydroxymethyl)phenyl beta-D-glucopyranoside	o-(hydroxymethyl)phenyl beta-D-glucopyranoside	2(hydroxymethyl)phenyl-beta-D-glucopyranoside	InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1	2-(hydroxymethyl)phenyl-beta-D-glucopyranoside	2-(hydroxymethyl)phenyl-O-beta-D-glucopyranoside	Salicin	Salicoside	286.27780	NGFMICBWJRZIBI-UJPOAAIJSA-N	OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O	D-(-)-salicin		chebi:33857	chebi:22743	chebi:28749		wikipedia	Salicin;	;lincs	LSM-3442;	;kegg	C01451;	;formula	C13H18O7;	;cas	138-52-3;	;reaxys	89593;	;knapsack	C00002672;	;pmid	21449910	12221594	21226125	20883292
chebi:65612				chaetoxanthone B		InChI=1S/C20H18O6/c1-20-8-4-7-12(25-20)16-14(26-20)9-13-17(19(16)22)18(21)15-10(23-2)5-3-6-11(15)24-13/h3,5-6,9,12,22H,4,7-8H2,1-2H3	ZUEKQPJBVORAFH-UHFFFAOYSA-N	354.35330	C20H18O6	7-hydroxy-9-methoxy-2-methyl-3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one	COc1cccc2oc3cc4OC5(C)CCCC(O5)c4c(O)c3c(=O)c12		chebi:3992		reaxys	19305736;	;formula	C20H18O6;	;pmid	18683985
chebi:47998				6-O-alpha-D-glucopyranosyl-alpha-D-fructofuranose		C12H22O11	OC[C@H]1O[C@H](OC[C@H]2O[C@@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12+/m1/s1	6-O-alpha-D-glucopyranosyl-alpha-D-fructofuranose	342.29648	PVXPPJIGRGXGCY-DJHAAKORSA-N		chebi:18394		beilstein	31667;	;formula	C12H22O11
chebi:91839				6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester		InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3	C33H40N2O9	608.680	QEVHRUUCFGRFIF-UHFFFAOYSA-N	COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC				lincs	LSM-1758;	;formula	C33H40N2O9
chebi:86546				3,4,5-trimethoxy cinnamyl alcohol		InChI=1S/C12H16O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-5,7-8,13H,6H2,1-3H3/b5-4+	(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol	COc1cc(\\C=C\\CO)cc(OC)c1OC	HZDDMDAKGIRCPP-SNAWJCMRSA-N	C12H16O4	224.25300		chebi:15734	chebi:51683		reaxys	2053978;	;formula	C12H16O4
chebi:123186				N-[2-(2-ethyl-5-tetrazolyl)phenyl]-3-(1-tetrazolyl)benzamide		361.361	C17H15N9O	InChI=1S/C17H15N9O/c1-2-26-21-16(20-23-26)14-8-3-4-9-15(14)19-17(27)12-6-5-7-13(10-12)25-11-18-22-24-25/h3-11H,2H2,1H3,(H,19,27)	CCN1N=C(N=N1)C2=CC=CC=C2NC(=O)C3=CC(=CC=C3)N4C=NN=N4	JMWGMTCVVLATBC-UHFFFAOYSA-N		chebi:22702		lincs	LSM-34628;	;formula	C17H15N9O
chebi:67159				fumigaclavine A		GJSSYQDXZLZOLR-IMKJFWDFSA-N	[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)CN2C	C18H22N2O2	(8beta,9beta)-6,8-dimethylergolin-9-yl acetate	InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/t10-,15+,17+,18-/m0/s1	298.37950		chebi:47622		cas	6879-59-0;	;pmid	19382708;	;formula	C18H22N2O2
chebi:102178				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-pyridin-4-ylacetamide		LVKYMQHIUYSGLY-OXPRRSNCSA-N	480.557	InChI=1S/C26H32N4O5/c1-29-8-10-30(11-9-29)25(33)15-19-14-21-20-13-18(28-24(32)12-17-4-6-27-7-5-17)2-3-22(20)35-26(21)23(16-31)34-19/h2-7,13,19,21,23,26,31H,8-12,14-16H2,1H3,(H,28,32)/t19-,21+,23-,26-/m0/s1	C26H32N4O5	CN1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5				lincs	LSM-13536;	;formula	C26H32N4O5
chebi:29024		chebi:18673	chebi:1621		4-methyl-3-oxopentanoic acid		ZXLSKTZECNUVIS-UHFFFAOYSA-N	beta-Ketoisocaproic acid	3-Oxo-4-methylpentanoic acid	4-methyl-3-oxopentanoic acid	beta-oxo-4-methylcaproic aicd	CC(C)C(=O)CC(O)=O	InChI=1S/C6H10O3/c1-4(2)5(7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)	beta-Ketoisocaproate	beta-oxo-4-methylpentanoic aicd	3-Oxo-4-methylpentanoate	130.14180	C6H10O3		chebi:35819	chebi:59644	chebi:47881		kegg	C03467;	;formula	C6H10O3;	;lipid_maps_instance	LMFA01020276
chebi:75777				isorhamnetin 3-O-beta-L-galactopyranoside		5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl beta-L-galactopyranoside	478.40290	CQLRUIIRRZYHHS-VRUXIHJPSA-N	InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22+/m0/s1	C22H22O12	COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O		chebi:75775	chebi:25401		reaxys	9027324;	;formula	C22H22O12
chebi:28763		chebi:3119	chebi:22892		4,4'-dichlorodiphenylmethane		di(4-chlorophenyl)methane	Clc1ccc(Cc2ccc(Cl)cc2)cc1	1,1'-methylenebis(4-chlorobenzene)	bis(4-chlorophenyl)methane	C13H10Cl2	di(p-chlorophenyl)methane	InChI=1S/C13H10Cl2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2	4,4'-dichlorodiphenylmethane	bis-(4-chlorophenyl)-methane	bis(p-chlorophenyl)methane	p,p'-dichlorodiphenylmethane	237.12390	Bis(4'-chlorophenyl)methane	DDM	1-chloro-4-(4-chlorobenzyl)benzene	LQGSWLJZAKVBJH-UHFFFAOYSA-N				cas	101-76-8;	;kegg	C06641;	;formula	C13H10Cl2;	;gmelin	1851655;	;um-bbd_compid	c0503;	;beilstein	1873121
chebi:90239				tiazofurine		2-beta-D-ribofuranosyl-4-thiazolecarboxamide	tiazofurine	(1R)-1,4-anhydro-1-(4-carbamoyl-1,3-thiazol-2-yl)-D-ribitol	tiazofurin	260.268	C9H12N2O5S	2-(beta-D-ribofuranosyl)-4-thiazolecarboxamide	tiazofurina	tiazofurinum	InChI=1S/C9H12N2O5S/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7/h2,4-7,12-14H,1H2,(H2,10,15)/t4-,5-,6-,7-/m1/s1	CI-909	O1[C@@H](C=2SC=C(N2)C(N)=O)[C@H](O)[C@H](O)[C@H]1CO	TCAR	riboxamide	FVRDYQYEVDDKCR-DBRKOABJSA-N		chebi:29347		wikipedia	Tiazofurin;	;pdbechem	TIZ;	;kegg	D06130;	;formula	C9H12N2O5S;	;cas	60084-10-8;	;pmid	2712550	11249583	8667040	23764899;	;reaxys	1084555
chebi:98376				2-[(3R,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide		InChI=1S/C20H28N2O4/c23-16-10-21-18-6-5-17(26-19(18)12-25-11-16)9-20(24)22-15-7-13-3-1-2-4-14(13)8-15/h1-4,15-19,21,23H,5-12H2,(H,22,24)/t16-,17+,18-,19+/m1/s1	C1C[C@@H]2[C@H](COC[C@@H](CN2)O)O[C@@H]1CC(=O)NC3CC4=CC=CC=C4C3	360.448	C20H28N2O4	VINMFOKKSKWMTO-HCXYKTFWSA-N				lincs	LSM-9755;	;formula	C20H28N2O4
chebi:34916				phenothrin		Sumithrin	3-phenoxybenzyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	SBNFWQZLDJGRLK-UHFFFAOYSA-N	C23H26O3	InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3	CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C	2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid (3-phenoxyphenyl)methyl ester	350.45074	Phenothrin		chebi:50351		beilstein	2160930;	;cas	26002-80-2;	;lincs	LSM-4363;	;kegg	D08357	C14387;	;formula	C23H26O3
chebi:22954				butanoyl-CoAs		butanoyl-CoAs		chebi:61905		
chebi:74304				(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA(4-)		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(6Z,9Z,12Z,15Z,18Z,21Z)-3-ketotetracosahexaenoyl-CoA(4-)	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosacosa-6,9,12,15,18,21-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}	InChI=1S/C45H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1	(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-coenzyme A(4-)	3-oxo-all-cis-(omega-3)-tetracosahexanoyl-CoA(4-)	3-oxo-C24:6(omega-3)-CoA(4-)	3-keto-(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexanoyl-CoA(4-)	3-oxo-(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA	1116.01200	DNHDPAXPQGYGIJ-KWFBMMABSA-J	3-oxo-(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexanoyl-CoA(4-)	C45H64N7O18P3S	(6Z,9Z,12Z,15Z,18Z,21Z)-3-ketotetracosahexaenoyl-coenzyme A(4-)		chebi:84948	chebi:57347		formula	C45H64N7O18P3S
chebi:26847				altraric acid		talaric acid	C6H10O8		chebi:24577		formula	C6H10O8
chebi:15751		chebi:40615	chebi:20846	chebi:2349	chebi:13230		ADP alpha-D-glucoside		589.34192	InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1	Adenosine diphosphoglucose	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O	Adenosine diphosphate glucose	ADPglucose	ADPG	WFPZSXYXPSUOPY-ROYWQJLOSA-N	ADP-glucose	adenosine 5'-[3-(alpha-D-glucopyranosyl) dihydrogen diphosphate]	C16H25N5O15P2	Adenosine pyrophosphateglucose		chebi:22390		pdbechem	ADQ;	;kegg	G11109	C00498;	;hmdb	HMDB06557;	;formula	C16H25N5O15P2;	;cas	2140-58-1;	;reaxys	1207857;	;ecmdb	ECMDB06557;	;pmid	24762788	23292602	23537328	25133777	15951568
chebi:69812				Chaxamycin D, rel-		QWIHJIQXNOWSHR-MIWIPQMRSA-N	InChI=1S/C36H45NO12/c1-15-11-9-10-12-23(40)37-27-17(3)30(43)24-25(32(27)45)31(44)20(6)34-26(24)35(46)36(8,49-34)47-14-13-22(39)16(2)33(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-16,18-19,22,28-29,33,35,39,41-42,44,46H,1-8H3,(H,37,40)/b11-9+,12-10-,14-13+/t15-,16+,18+,19+,22-,28-,29+,33+,35-,36+/m0/s1	C36H45NO12	C[C@H]1\\C=C\\C=C/C(=O)NC2=C(C)C(=O)c3c4[C@H](O)[C@](C)(O\\C=C\\[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)Oc4c(C)c(O)c3C2=O	683.74200		chebi:24995		pmid	21553813;	;formula	C36H45NO12
chebi:105750				1-(3,4-dichlorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea		CS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl	InChI=1S/C15H11Cl2N3O3S2/c1-25(22,23)9-3-5-12-13(7-9)24-15(19-12)20-14(21)18-8-2-4-10(16)11(17)6-8/h2-7H,1H3,(H2,18,19,20,21)	RZIKUIXNAKQGGU-UHFFFAOYSA-N	416.305	C15H11Cl2N3O3S2				lincs	LSM-17112;	;formula	C15H11Cl2N3O3S2
chebi:83980				1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1D-myo-inositol 3,4,5-triphosphate)		BRGYSCORDHSZEK-WWZVCVIKSA-N	1-stearoyl-2-arachidonoylphosphatidylinositol 3,4,5-triphosphate	InChI=1S/C47H86O22P4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)65-39(37-63-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-64-73(61,62)69-44-42(50)45(66-70(52,53)54)47(68-72(58,59)60)46(43(44)51)67-71(55,56)57/h11,13,17,19,22,24,28,30,39,42-47,50-51H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,61,62)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)/b13-11-,19-17-,24-22-,30-28-/t39-,42+,43+,44-,45+,46-,47-/m1/s1	1127.06760	1-octadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-(1D-myo-inositol 3,4,5-triphosphate)	C47H86O22P4	1-octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1D-myo-inositol 3,4,5-triphosphate)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCC	(2R)-1-{[{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-3-(stearoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate		chebi:16618		reaxys	7851622;	;formula	C47H86O22P4
chebi:72322				(11)C-choline		C[N+](C)([11CH3])CCO	(11)C-Choline	103.17150	InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1/i1-1	C5H14NO	Choline C-11	OEYIOHPDSNJKLS-BJUDXGSMSA-N	[N-methyl-(11)C]choline	Choline C11		chebi:23217		cas	94793-58-5;	;patent	US2005232861	WO2012040151;	;reaxys	7913839;	;formula	C5H14NO
chebi:26928				tetrakis-L-cysteinyl diiron disulfide		di-mu-sulfidobis(di-S-cysteinyliron)	tetrakis-L-cysteinyl diiron disulfide		chebi:49601		
chebi:16158		chebi:26760	chebi:15110	chebi:9264		steroid sulfate		Phenolic steroid O-sulfate	steroid O-sulfates	steroid sulfates	steroid O-sulfate	Steroid O-sulfate		chebi:25704	chebi:26819		kegg	C02590;	;formula	
chebi:101807				N-[(2R,3S)-4-[benzenesulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		ADONDIFMYIEKMI-IXFSTUDKSA-N	InChI=1S/C24H32N2O7S/c1-17(13-26(18(2)15-27)34(29,30)20-8-6-5-7-9-20)23(31-4)14-25(3)24(28)19-10-11-21-22(12-19)33-16-32-21/h5-12,17-18,23,27H,13-16H2,1-4H3/t17-,18+,23-/m0/s1	C[C@@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC	492.587	C24H32N2O7S		chebi:35358		lincs	LSM-13169;	;formula	C24H32N2O7S
chebi:57766				3-(imidazol-4-yl)-2-oxopropyl phosphate(2-)		218.10390	C6H7N2O5P	[O-]P([O-])(=O)OCC(=O)Cc1c[nH]cn1	3-(imidazol-4-yl)-2-oxopropyl phosphate dianion	3-(imidazol-4-yl)-2-oxopropyl phosphate	3-(1H-imidazol-4-yl)-2-oxopropyl phosphate	YCFFMSOLUMRAMD-UHFFFAOYSA-L	InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)/p-2				formula	C6H7N2O5P
chebi:89679				PC(18:0/P-18:1(9Z))		Phosphatidylcholine(36:1)	WKBKYWULQUMFDH-DJRFHFPXSA-N	PC(18:0/18:1n9)	GPCho(18:0/18:1)	trimethyl[2-({2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-3-(octadecanoyloxy)propyl phosphonato}oxy)ethyl]azanium	Lecithin	GPCho(18:0/18:1n9)	772.132	PC(18:0/18:1)	Phosphatidylcholine(18:0/18:1w9)	PC aa C36:1	PC(18:0/18:1w9)	Phosphatidylcholine(18:0/18:1)	PC(36:1)	C(C(COC(CCCCCCCCCCCCCCCCC)=O)O/C=C\\CCCCCC/C=C\\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,36,39,43H,6-19,21,23-35,37-38,40-42H2,1-5H3/b22-20-,39-36-	Phosphatidylcholine(18:0/18:1n9)	C44H86NO7P	GPCho(36:1)	1-Stearoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphocholine	GPCho(18:0/18:1w9)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08063;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H86NO7P;	;pmid	24023812
chebi:119757				3-cyclohexyl-1-[[(4R,5S)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		571.705	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC(=CC=C3)F)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO	C30H38FN3O5S	InChI=1S/C30H38FN3O5S/c1-21-18-34(22(2)20-35)40(37,38)29-15-14-24(13-12-23-8-7-9-25(31)16-23)17-27(29)39-28(21)19-33(3)30(36)32-26-10-5-4-6-11-26/h7-9,14-17,21-22,26,28,35H,4-6,10-11,18-20H2,1-3H3,(H,32,36)/t21-,22+,28-/m1/s1	YAJYINBQFXCAPI-RZIGYZOXSA-N				lincs	LSM-31201;	;formula	C30H38FN3O5S
chebi:104542				N-[(5R,6R,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		485.549	C26H32FN3O5	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3F	JPQILOCSRFKHEV-KCYKTTMJSA-N	InChI=1S/C26H32FN3O5/c1-16-13-30(26(33)20-8-6-7-9-22(20)27)17(2)15-35-23-12-19(28-18(3)31)10-11-21(23)25(32)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,31)/t16-,17+,24+/m1/s1		chebi:24995		lincs	LSM-15906;	;formula	C26H32FN3O5
chebi:16305		chebi:12629	chebi:7362	chebi:21807		N(2),N(5)-dibenzoyl-L-ornithine		NTRBNFOLBJWRAO-INIZCTEOSA-N	(2S)-2,5-bis(benzoylamino)pentanoic acid	OC(=O)[C@H](CCCNC(=O)c1ccccc1)NC(=O)c1ccccc1	InChI=1S/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1	L-Ornithuric acid	340.37318	N2,N5-Dibenzoyl-L-ornithine	N(2),N(5)-dibenzoyl-L-ornithine	C19H20N2O4		chebi:21806		kegg	C03712;	;formula	C19H20N2O4
chebi:122563				1-(3-methoxyphenyl)-3-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		484.589	C26H36N4O5	InChI=1S/C26H36N4O5/c1-17-14-29(3)18(2)16-35-23-11-10-20(13-22(23)25(31)30(4)15-24(17)34-6)28-26(32)27-19-8-7-9-21(12-19)33-5/h7-13,17-18,24H,14-16H2,1-6H3,(H2,27,28,32)/t17-,18+,24-/m0/s1	XDWPDFGHDYXRAH-RHGYRFJNSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-34006;	;formula	C26H36N4O5
chebi:123717				(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)N(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@H](C)CO	C32H41N3O4	InChI=1S/C32H41N3O4/c1-23-19-35(24(2)22-36)32(37)18-26-17-27(33(3)4)13-16-30(26)39-31(23)21-34(5)20-25-11-14-29(15-12-25)38-28-9-7-6-8-10-28/h6-17,23-24,31,36H,18-22H2,1-5H3/t23-,24+,31-/m0/s1	KPMYWLOWNANZDW-JLELKNTQSA-N	531.687		chebi:35618		lincs	LSM-35159;	;formula	C32H41N3O4
chebi:109165				5-methyl-N-[1-(phenylmethyl)-4-piperidinyl]-4-thieno[2,3-d]pyrimidinamine		GYQNXYQGNUDXME-UHFFFAOYSA-N	C19H22N4S	CC1=CSC2=NC=NC(=C12)NC3CCN(CC3)CC4=CC=CC=C4	InChI=1S/C19H22N4S/c1-14-12-24-19-17(14)18(20-13-21-19)22-16-7-9-23(10-8-16)11-15-5-3-2-4-6-15/h2-6,12-13,16H,7-11H2,1H3,(H,20,21,22)	338.472				lincs	LSM-20562;	;formula	C19H22N4S
chebi:86457				2-hydroxybenzoyl-AMP		InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-3-1-2-4-9(8)23/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1	5'-O-{hydroxy[(2-hydroxybenzoyl)oxy]phosphoryl}adenosine	salicyl adenylate	salicyl-AMP	2-hydroxybenzoyl adenylate	AESBJQJIAHTCHE-XNIJJKJLSA-N	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)c2ccccc2O)[C@@H](O)[C@H]1O	467.32670	C17H18N5O9P		chebi:37021		reaxys	20754798;	;formula	C17H18N5O9P
chebi:69519				1,3,6-trihydroxy-2-methyl-9,10-anthraquinone		JKJVBHYKKRDSPP-UHFFFAOYSA-N	Cc1c(O)cc2C(=O)c3cc(O)ccc3C(=O)c2c1O	InChI=1S/C15H10O5/c1-6-11(17)5-10-12(13(6)18)15(20)8-3-2-7(16)4-9(8)14(10)19/h2-5,16-18H,1H3	270.23690	1,3,6-trihydroxy-2-methylanthracene-9,10-dione	C15H10O5		chebi:37488		reaxys	4754722;	;formula	C15H10O5;	;pmid	21973054
chebi:90746				N-benzoyl-L-arginine 2-naphthylamide		PhCO-Arg 2-naphthylamide	N(2)-benzoyl-N-naphthalen-2-yl-L-argininamide	N-benzoylarginine 2-naphthylamide	403.478	DEFAKPKFXYITPZ-FQEVSTJZSA-N	PhCO-L-Arg beta-naphthylamide	PhCO-L-Arg 2-naphthylamide	C23H25N5O2	InChI=1S/C23H25N5O2/c24-23(25)26-14-6-11-20(28-21(29)17-8-2-1-3-9-17)22(30)27-19-13-12-16-7-4-5-10-18(16)15-19/h1-5,7-10,12-13,15,20H,6,11,14H2,(H,27,30)(H,28,29)(H4,24,25,26)/t20-/m0/s1	PhCO-Arg beta-naphthylamide	C(C[C@@H](C(NC=1C=CC2=C(C1)C=CC=C2)=O)NC(=O)C=3C=CC=CC3)CNC(=N)N	N-benzoyl-L-arginine beta-naphthylamide		chebi:91069		formula	C23H25N5O2
chebi:75006				Tyr-Trp		Tyrosyl-Tryptophan	Tyrosyltryptophan	367.39840	BMPPMAOOKQJYIP-WMZOPIPTSA-N	L-tyrosyl-L-tryptophan	C20H21N3O4	YW	N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	L-Tyr-L-Trp	InChI=1S/C20H21N3O4/c21-16(9-12-5-7-14(24)8-6-12)19(25)23-18(20(26)27)10-13-11-22-17-4-2-1-3-15(13)17/h1-8,11,16,18,22,24H,9-10,21H2,(H,23,25)(H,26,27)/t16-,18-/m0/s1		chebi:46761		hmdb	HMDB29116;	;reaxys	4275446;	;formula	C20H21N3O4
chebi:109229				2-(2,4-dimethylanilino)-4-(methoxymethyl)-6-methyl-3-pyridinecarbonitrile		CC1=CC(=C(C=C1)NC2=C(C(=CC(=N2)C)COC)C#N)C	281.353	STMMOTYDISGBFG-UHFFFAOYSA-N	C17H19N3O	InChI=1S/C17H19N3O/c1-11-5-6-16(12(2)7-11)20-17-15(9-18)14(10-21-4)8-13(3)19-17/h5-8H,10H2,1-4H3,(H,19,20)				lincs	LSM-20626;	;formula	C17H19N3O
chebi:115276				N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		PEHKQIRDOAVSKY-LZCXECNNSA-N	InChI=1S/C28H39N3O4/c1-6-10-27(32)29-23-13-14-25-24(15-23)28(33)30(4)18-26(34-5)20(2)16-31(21(3)19-35-25)17-22-11-8-7-9-12-22/h7-9,11-15,20-21,26H,6,10,16-19H2,1-5H3,(H,29,32)/t20-,21+,26+/m0/s1	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3)C	C28H39N3O4	481.628		chebi:24995		lincs	LSM-26733;	;formula	C28H39N3O4
chebi:97011				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-9-[[(3-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		InChI=1S/C24H37N5O4/c1-18-13-28(19(2)16-30)24(31)9-6-10-29-21(12-25-26-29)17-33-23(18)15-27(3)14-20-7-5-8-22(11-20)32-4/h5,7-8,11-12,18-19,23,30H,6,9-10,13-17H2,1-4H3/t18-,19+,23-/m0/s1	GEARZFJDEYGDIT-YYDVJCTNSA-N	459.583	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=CC=C3)OC)[C@H](C)CO	C24H37N5O4		chebi:24995		lincs	LSM-8390;	;formula	C24H37N5O4
chebi:117476				2-[(1S,3R,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		IVKRNFCOUULTQI-BJKXHWDHSA-N	443.469	C23H26FN3O5	CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=CC=C4F	InChI=1S/C23H26FN3O5/c1-27(2)21(29)11-14-10-16-15-9-13(7-8-19(15)32-22(16)20(12-28)31-14)25-23(30)26-18-6-4-3-5-17(18)24/h3-9,14,16,20,22,28H,10-12H2,1-2H3,(H2,25,26,30)/t14-,16+,20+,22-/m1/s1				lincs	LSM-28925;	;formula	C23H26FN3O5
chebi:58435				1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide(4-)		1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide tetraanion	573.29930	NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1\\N=C\\N[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O	QOUSHGMTBIIAHR-KEOHHSTQSA-J	InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1	1-(5-O-phosphonato-beta-D-ribofuranosyl)-5-[(5-O-phosphonato-beta-D-ribofuranosylamino)methylideneamino]-1H-imidazole-4-carboxamide	1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide	C15H21N5O15P2				formula	C15H21N5O15P2
chebi:81963				Methyldymron		C17H20N2O	CN(C(=O)NC(C)(C)c1ccccc1)c1ccccc1	268.35350	FMINYZXVCTYSNY-UHFFFAOYSA-N	InChI=1S/C17H20N2O/c1-17(2,14-10-6-4-7-11-14)18-16(20)19(3)15-12-8-5-9-13-15/h4-13H,1-3H3,(H,18,20)				cas	42609-73-4;	;kegg	C18792;	;formula	C17H20N2O
chebi:42051				3-(2-deoxy-5-O-phosphonoribofuranosyl)pyridine		PPHVLYPPVUJOAT-IVZWLZJFSA-N	2-DEOXYRIBOFURANOSYL-PYRIDINE-5'-MONOPHOSPHATE	C10H14NO6P	275.19506	InChI=1S/C10H14NO6P/c12-8-4-9(7-2-1-3-11-5-7)17-10(8)6-16-18(13,14)15/h1-3,5,8-10,12H,4,6H2,(H2,13,14,15)/t8-,9+,10+/m0/s1	[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@]1([H])C([H])([H])OP(=O)(O[H])O[H])c1c([H])nc([H])c([H])c1[H]	(1R)-1,4-anhydro-2-deoxy-5-O-phosphono-1-pyridin-3-yl-D-erythro-pentitol				pdbechem	DRP;	;formula	C10H14NO6P
chebi:28835		chebi:9465	chebi:26885		testosterone 17-glucosiduronic acid		NIKZPECGCSUSBV-HMAFJQTKSA-N	testosterone glucuronoside	3-oxoandrost-4-en-17beta-yl beta-D-glucopyranosiduronic acid	C25H36O8	464.54854	Testosterone glucuronide	Testosterone 17beta-(beta-D-glucuronide)	InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O		chebi:26763		kegg	C11134;	;hmdb	HMDB03193;	;formula	C25H36O8;	;lipid_maps_instance	LMST05010012;	;cas	1180-25-2;	;reaxys	65197;	;pmid	22770225
chebi:99178				N-[3-(dimethylamino)propyl]-2-[(2S,3R,6S)-3-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide		InChI=1S/C19H31N5O5/c1-12-18(13(2)29-23-12)22-19(27)21-15-7-6-14(28-16(15)11-25)10-17(26)20-8-5-9-24(3)4/h6-7,14-16,25H,5,8-11H2,1-4H3,(H,20,26)(H2,21,22,27)/t14-,15-,16-/m1/s1	C19H31N5O5	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCCCN(C)C	409.481	IXKFMJFBYVYICU-BZUAXINKSA-N				lincs	LSM-10557;	;formula	C19H31N5O5
chebi:93624				6-(3-pyridinyl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine		C1=CC(=CN=C1)C2=CC3=C(C=C2)N=CN=C3NCC4=CC=CS4	C18H14N4S	ZFSIQBAAQQIRLO-UHFFFAOYSA-N	InChI=1S/C18H14N4S/c1-3-14(10-19-7-1)13-5-6-17-16(9-13)18(22-12-21-17)20-11-15-4-2-8-23-15/h1-10,12H,11H2,(H,20,21,22)	318.397				lincs	LSM-4088;	;formula	C18H14N4S
chebi:84325				2-hydroxytetracosenoate		OC([*])C([O-])=O	2-hydroxytetracosenoate(1-)	C24H45O3	381.6123	2-hydroxytetracosenoate		chebi:131870	chebi:76176	chebi:58950		formula	C24H45O3
chebi:129226				1-[(1S,2aR,8bR)-2-[(3-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone		C1[C@H]2[C@H]([C@H](N2C(=O)C3=CC(=CC=C3)F)CO)C4=CC=CC=C4N1C(=O)CC5=CC=CC=C5	InChI=1S/C26H23FN2O3/c27-19-10-6-9-18(14-19)26(32)29-22-15-28(24(31)13-17-7-2-1-3-8-17)21-12-5-4-11-20(21)25(22)23(29)16-30/h1-12,14,22-23,25,30H,13,15-16H2/t22-,23+,25+/m0/s1	IRGPAELJLNMAJN-JBRSBNLGSA-N	C26H23FN2O3	430.472				lincs	LSM-40777;	;formula	C26H23FN2O3
chebi:6891				Methylripariochromene A		InChI=1S/C14H18O4/c1-14(2)7-6-9-8-10(15-3)12(16-4)13(17-5)11(9)18-14/h6-8H,1-5H3	250.291	Methylripariochromene A	COc1cc2C=CC(C)(C)Oc2c(OC)c1OC	OZQYZUMHJKYJEK-UHFFFAOYSA-N	C14H18O4				cas	20819-46-9;	;kegg	C09015;	;knapsack	C00002437;	;formula	C14H18O4
chebi:115588				1-(3,4-dimethylphenyl)-2,5-dioxo-3-dipyrido[1,2-d:3',4'-f]pyrimidinecarbonitrile		342.352	C20H14N4O2	CC1=C(C=C(C=C1)N2C3=C(C=C(C2=O)C#N)C(=O)N4C=CC=CC4=N3)C	KMGKYDMQPCVWOS-UHFFFAOYSA-N	InChI=1S/C20H14N4O2/c1-12-6-7-15(9-13(12)2)24-18-16(10-14(11-21)19(24)25)20(26)23-8-4-3-5-17(23)22-18/h3-10H,1-2H3				lincs	LSM-27045;	;formula	C20H14N4O2
chebi:68699				(-)-rotiorin		C23H24O5	(9aR)-3-acetyl-6-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-9a-methyl-2H-furo[3,2-g]isochromene-2,9(9aH)-dione	380.43370	CC[C@H](C)\\C=C(C)\\C=C\\C1=CC2=CC3=C(C(C)=O)C(=O)O[C@@]3(C)C(=O)C2=CO1	CJMOMVNHRUTOJX-SEAFAFSMSA-N	InChI=1S/C23H24O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19-20(15(4)24)22(26)28-23(19,5)21(25)18(16)12-27-17/h7-13H,6H2,1-5H3/b8-7+,14-9+/t13-,23+/m0/s1		chebi:51867	chebi:37581	chebi:51689		chemspider	255838;	;pmid	16792406;	;formula	C23H24O5;	;reaxys	15840534
chebi:91875				8aH-phthalazin-1-one hydrazone		C1=CC2C(=CN=NC2=NN)C=C1	WPBPIIQLGGMJCS-UHFFFAOYSA-N	160.176	InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5,7H,9H2	C8H8N4				lincs	LSM-1803;	;formula	C8H8N4
chebi:53031				docosaprenyl diphosphate		InChI=1S/C110H180O7P2/c1-89(2)45-24-46-90(3)47-25-48-91(4)49-26-50-92(5)51-27-52-93(6)53-28-54-94(7)55-29-56-95(8)57-30-58-96(9)59-31-60-97(10)61-32-62-98(11)63-33-64-99(12)65-34-66-100(13)67-35-68-101(14)69-36-70-102(15)71-37-72-103(16)73-38-74-104(17)75-39-76-105(18)77-40-78-106(19)79-41-80-107(20)81-42-82-108(21)83-43-84-109(22)85-44-86-110(23)87-88-116-119(114,115)117-118(111,112)113/h45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87H,24-44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88H2,1-23H3,(H,114,115)(H2,111,112,113)	1676.54950	C110H180O7P2	3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87-docosamethyloctaoctaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86-docosaen-1-yl trihydrogen diphosphate	MZSGVQIBVJYUCN-UHFFFAOYSA-N	[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C		chebi:37531		formula	C110H180O7P2
chebi:94767				N'-[(4-chlorophenyl)methyl]-N,N-dimethyl-N'-(2-pyridinyl)ethane-1,2-diamine		289.804	C16H20ClN3	CN(C)CCN(CC1=CC=C(C=C1)Cl)C2=CC=CC=N2	InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3	ICKFFNBDFNZJSX-UHFFFAOYSA-N				lincs	LSM-5896;	;formula	C16H20ClN3
chebi:81017				(25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA		1200.17000	C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40?,44-,47+,48-/m1/s1	C48H80N7O20P3S	MNYDLIUNNOCPHG-NXFFUIMRSA-N				kegg	C17343;	;formula	C48H80N7O20P3S
chebi:110394				2-[(1S,3S,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide		C25H29N3O5	InChI=1S/C25H29N3O5/c29-14-22-24-20(11-18(32-22)12-23(30)26-13-15-6-7-15)19-10-17(8-9-21(19)33-24)28-25(31)27-16-4-2-1-3-5-16/h1-5,8-10,15,18,20,22,24,29H,6-7,11-14H2,(H,26,30)(H2,27,28,31)/t18-,20-,22-,24+/m0/s1	451.516	C1CC1CNC(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5	TUZKBHQBMODFEV-UYLMIGBBSA-N				lincs	LSM-21842;	;formula	C25H29N3O5
chebi:69396				(5S,7R,8R,9R,10S)-(-)-7,8-seco-7,8-oxacassa-13,15-dien-7-ol-17-al		C20H30O3	318.45040	DJMWXXLWWILMGF-HBWRTXEVSA-N	InChI=1S/C20H30O3/c1-5-13-7-8-15-18(14(13)12-21)23-17(22)11-16-19(2,3)9-6-10-20(15,16)4/h5,12,15-18,22H,1,6-11H2,2-4H3/t15-,16-,17+,18-,20+/m0/s1	[H][C@@]12O[C@@H](O)C[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CCC(C=C)=C2C=O				pmid	21894904;	;formula	C20H30O3
chebi:61065				N-benzyloxycarbonylaminoethyl-4,6-dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-beta-D-glucopyranoside		XNRMJGHVUFTXMK-QSWMPLQWSA-N	C22H34N2O8	N-benzyloxycarbonylaminoethyl-4,6-dideoxy-4-(3-hydroxy-3-methylbutanamido)-2-O-methyl-beta-D-glucoside	454.51400	benzyl [2-({4,6-dideoxy-4-[(3-hydroxy-3-methylbutanoyl)amino]-2-O-methyl-alpha-D-glucopyranosyl}oxy)ethyl]carbamate	CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@@H]1OCCNC(=O)OCc1ccccc1	InChI=1S/C22H34N2O8/c1-14-17(24-16(25)12-22(2,3)28)18(26)19(29-4)20(32-14)30-11-10-23-21(27)31-13-15-8-6-5-7-9-15/h5-9,14,17-20,26,28H,10-13H2,1-4H3,(H,23,27)(H,24,25)/t14-,17-,18+,19-,20+/m1/s1		chebi:23003		pmid	18155682;	;formula	C22H34N2O8
chebi:115515				5-hydroxy-2-methyl-3-benzo[g]benzofurancarboxylic acid ethyl ester		C16H14O4	InChI=1S/C16H14O4/c1-3-19-16(18)14-9(2)20-15-11-7-5-4-6-10(11)13(17)8-12(14)15/h4-8,17H,3H2,1-2H3	270.281	CCOC(=O)C1=C(OC2=C1C=C(C3=CC=CC=C32)O)C	NAYMIPUFIQUKOS-UHFFFAOYSA-N				lincs	LSM-26972;	;formula	C16H14O4
chebi:2849				Artecanin		KXLUWEYBZBGJRZ-SSISGLGMSA-N	C15H18O5	278.301	C[C@]12O[C@H]1[C@H]1O[C@@]11[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC[C@@]1(C)O	Artecanin	InChI=1S/C15H18O5/c1-6-7-4-5-13(2,17)15-9(8(7)18-12(6)16)14(3)10(19-14)11(15)20-15/h7-11,17H,1,4-5H2,2-3H3/t7-,8-,9-,10-,11+,13+,14+,15-/m0/s1	Chrysartemin B		chebi:37667		cas	29431-84-3;	;kegg	C09302;	;knapsack	C00000239;	;formula	C15H18O5
chebi:88401				DG(18:1(11Z)/20:3(5Z,8Z,11Z)/0:0)		YTSWOEQCQXAQDH-LCQCWRIZSA-N	Diacylglycerol	1-Vaccenoyl-2-meadoyl-sn-glycerol	DG(18:1/20:3)	Diglyceride	(2S)-1-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (5Z,8Z,11Z)-docosa-5,8,11-trienoate	Diacylglycerol(18:1/20:3)	DAG(18:1w7/20:3w9)	673.062	DAG(18:1/20:3)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC)=O)[H])O	Diacylglycerol(18:1w7/20:3w9)	InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h14,16,20-21,24,26,30,32,41,44H,3-13,15,17-19,22-23,25,27-29,31,33-40H2,1-2H3/b16-14-,21-20-,26-24-,32-30-/t41-/m0/s1	DG(18:1w7/20:3w9)	Diacylglycerol(18:1n7/20:3n9)	C43H76O5	DG(38:4)	DAG(18:1n7/20:3n9)	Diacylglycerol(38:4)	DG(18:1n7/20:3n9)	DAG(38:4)		chebi:18035		hmdb	HMDB07197;	;pmid	20671299;	;formula	C43H76O5
chebi:27984		chebi:2526	chebi:22276		ajugalactone		Ajugalactone	InChI=1S/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,20+,21-,22-,24+,26+,27-,28+,29+/m0/s1	(22R)-2beta,3beta,14,20-tetrahydroxy-22,26-epoxy-5beta-stigmasta-7,24-diene-6,12,26-trione	516.62310	C29H40O8	[H][C@@]1(CC(CC)=C(C)C(=O)O1)[C@](C)(O)[C@@]1([H])CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC(=O)[C@]12C	LLPOMLNTBDOEOC-LYUHEGIFSA-N		chebi:36883	chebi:26766	chebi:48070	chebi:36836		cas	42975-12-2;	;beilstein	7400413;	;kegg	C08810;	;knapsack	C00003642;	;formula	C29H40O8
chebi:99666				LSM-11045		InChI=1S/C26H28N4O3/c31-17-20-22-16-29-21(10-6-11-23(29)32)25(30(22)15-19-9-4-5-13-27-19)24(20)26(33)28-14-12-18-7-2-1-3-8-18/h1-11,13,20,22,24-25,31H,12,14-17H2,(H,28,33)/t20-,22-,24+,25+/m0/s1	ZMVBPFYUTZNCSY-MMTHZHQFSA-N	C26H28N4O3	C1[C@H]2[C@@H]([C@H]([C@H](N2CC3=CC=CC=N3)C4=CC=CC(=O)N41)C(=O)NCCC5=CC=CC=C5)CO	444.527		chebi:46770		lincs	LSM-11045;	;formula	C26H28N4O3
chebi:128478				(6R,7R,8R)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[(4-methylphenyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one		430.515	InChI=1S/C27H27FN2O2/c1-18-6-8-19(9-7-18)14-29-15-24-27(25(17-31)30(24)26(32)16-29)21-12-10-20(11-13-21)22-4-2-3-5-23(22)28/h2-13,24-25,27,31H,14-17H2,1H3/t24-,25-,27+/m0/s1	MTLIKKOEYLZGAR-OHSXHVKISA-N	CC1=CC=C(C=C1)CN2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=CC=C5F	C27H27FN2O2				lincs	LSM-40032;	;formula	C27H27FN2O2
chebi:66374				michaolide A		448.50610	[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\\C(C)=C\\C[C@H](O)\\C(C)=C\\C[C@@H](OC(C)=O)[C@]1(C)O[C@@]21[H])OC(C)=O	C24H32O8	ZMIFBLJOMFWUCM-NZVYTFDISA-N	InChI=1S/C24H32O8/c1-12-7-9-17(27)13(2)8-10-19(30-16(5)26)24(6)22(32-24)21-20(14(3)23(28)31-21)18(11-12)29-15(4)25/h7-8,17-22,27H,3,9-11H2,1-2,4-6H3/b12-7+,13-8+/t17-,18+,19+,20+,21-,22-,24-/m0/s1		chebi:37581	chebi:35681	chebi:32955	chebi:47622		pmid	17473465;	;formula	C24H32O8;	;reaxys	11101585
chebi:129895				N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylbenzenesulfonamide		CC(C)N(C[C@@H]1[C@@H]([C@H](N1)CO)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3	InChI=1S/C20H26N2O3S/c1-15(2)22(26(24,25)17-11-7-4-8-12-17)13-18-20(19(14-23)21-18)16-9-5-3-6-10-16/h3-12,15,18-21,23H,13-14H2,1-2H3/t18-,19-,20+/m1/s1	C20H26N2O3S	MJHLLXRZRXRNAA-AQNXPRMDSA-N	374.499				lincs	LSM-41446;	;formula	C20H26N2O3S
chebi:70115				cornusalterin G		UDSUNACNDRCFFJ-RUTAEVJPSA-N	454.72750	InChI=1S/C31H50O2/c1-20(2)18-22(33-9)19-21(3)23-12-16-31(8)25-10-11-26-28(4,5)27(32)14-15-29(26,6)24(25)13-17-30(23,31)7/h10,18,21-24,26H,11-17,19H2,1-9H3/t21-,22-,23-,24-,26-,29+,30-,31+/m0/s1	CO[C@H](C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)C=C(C)C	C31H50O2	(13alpha,14beta,17alpha,20S,23R)-23-methoxylanosta-7,24-dien-3-one		chebi:36130	chebi:25698		pmid	21182258;	;formula	C31H50O2;	;reaxys	21220903
chebi:123753				N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide		605.788	XIVCQDXGZVVHDO-GBXOJDCZSA-N	InChI=1S/C31H47N3O7S/c1-22-18-34(23(2)21-35)31(36)28-17-26(32-42(6,37)38)12-15-29(28)41-24(3)9-7-8-16-40-30(22)20-33(4)19-25-10-13-27(39-5)14-11-25/h10-15,17,22-24,30,32,35H,7-9,16,18-21H2,1-6H3/t22-,23-,24+,30+/m0/s1	C31H47N3O7S	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-35195;	;formula	C31H47N3O7S
chebi:95890				1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[4-(4-methyl-1-piperazinyl)phenyl]urea		C28H44N8O4	InChI=1S/C28H44N8O4/c1-21-17-35(22(2)19-37)27(38)6-5-11-36-25(16-29-31-36)20-40-26(21)18-33(4)28(39)30-23-7-9-24(10-8-23)34-14-12-32(3)13-15-34/h7-10,16,21-22,26,37H,5-6,11-15,17-20H2,1-4H3,(H,30,39)/t21-,22-,26+/m1/s1	C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCN(CC4)C)[C@H](C)CO	LMWGPKORGYIWNW-DRLORSAXSA-N	556.701		chebi:24995		lincs	LSM-7269;	;formula	C28H44N8O4
chebi:16294		chebi:22692	chebi:2993		barbituric acid		pyrimidine-2,4,6(1H,3H,5H)-trione	2,4,6(1H,3H,5H)-pyrimidinetrione	128.08620	C4H4N2O3	HNYOPLTXPVRDBG-UHFFFAOYSA-N	InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)	O=C1CC(=O)NC(=O)N1	Barbitursaeure	Malonylharnstoff	Barbituric acid	Malonylurea				wikipedia	Barbituric_acid;	;beilstein	120502;	;kegg	C00813;	;hmdb	HMDB41833;	;gmelin	101571;	;formula	C4H4N2O3;	;cas	67-52-7;	;pmid	22139480	23038042	3654008	23915243;	;reaxys	120502
chebi:70876				N-heptadecanoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		703.02810	InChI=1S/C39H79N2O6P/c1-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-39(43)40-37(35-47-48(44,45)46-34-33-41(4,5)6)38(42)31-28-25-22-19-17-18-21-24-27-30-36(2)3/h28,31,36-38,42H,7-27,29-30,32-35H2,1-6H3,(H-,40,43,44,45)/b31-28+/t37-,38+/m0/s1	LFOVKKHRPZRMKL-BZWWISLQSA-N	CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	C39H79N2O6P		chebi:70775		formula	C39H79N2O6P
chebi:76522				(3R,15Z)-3-hydroxytetracosenoyl-CoA		CCCCCCCC\\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	(R)-3-hydroxy-(15Z)-tetracosenoyl-coenzyme A	InChI=1S/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h11-12,31-34,38-40,44,53,56-57H,4-10,13-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b12-11-/t33-,34-,38-,39-,40+,44-/m1/s1	C45H80N7O18P3S	SOQFCYAWKYIIHN-DQUKXGFZSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,15Z)-3-hydroxytetracos-15-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	(3R,15Z)-3-hydroxytetracosenoyl-coenzyme A	1132.13900		chebi:15456	chebi:51006	chebi:20060	chebi:61910		formula	C45H80N7O18P3S
chebi:28697		chebi:19801	chebi:1297		21-deoxycortisol		11b,17-Dihydroxy-Progesterone	346.461	Pregn-4-ene-11b,17a-diol-3,20-dione	21-Deoxyhydrocortisone	11b,17a-Dihydroxyprogesterone	21-deoxycortisol	C21H30O4	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O)C[C@]12C	11b,17-Dihydroxy-Pregn-4-ene-3,20-dione	InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17?,18+,19-,20-,21-/m0/s1	LCZBQMKVFQNSJR-AVOSZYNGSA-N	11b,17a-Dihydroxypregn-4-ene-3,20-dione	21-Desoxycortisol	21-Dehydrohydrocortisone	11beta,17alpha-Dihydroxyprogesterone	(1S,2R,10S,11S,14R,15S,17R)-14-acetyl-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one	4-pregnene-11beta,17alpha-diol-3,20-dione	4-Pregnene-11beta,17alpha-diol-3,20-dione	21-Deoxycortisol		chebi:23618		cas	641-77-0;	;kegg	C05497;	;hmdb	HMDB04030;	;pmid	17456574	2555382	2614011	10731638	3258316	2531882	6310249	16551734;	;formula	C21H30O4
chebi:125933				(6R,7R,8R)-7-[4-(3-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-1,4-diazabicyclo[4.2.0]octan-2-one		C25H28FN3O4	C1COCCN1CC(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC(=CC=C5)F	RQPOLBJBOCWUQJ-WRALFONMSA-N	453.507	InChI=1S/C25H28FN3O4/c26-20-3-1-2-19(12-20)17-4-6-18(7-5-17)25-21-13-28(15-24(32)29(21)22(25)16-30)23(31)14-27-8-10-33-11-9-27/h1-7,12,21-22,25,30H,8-11,13-16H2/t21-,22-,25+/m0/s1				lincs	LSM-37500;	;formula	C25H28FN3O4
chebi:125469				1-methylisoquinoline		PBYMYAJONQZORL-UHFFFAOYSA-N	InChI=1S/C10H9N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-7H,1H3	143.186	C10H9N	CC1=NC=CC2=CC=CC=C12				lincs	LSM-36961;	;formula	C10H9N
chebi:85831				alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAcp		RPFWYCRETRUYEB-LWFOKAOISA-N	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O	Fucalpha1-2Galbeta1-4GlcNAcbeta1-6GalNAcalpha	6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-alpha-D-galactopyranose	alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-N-acetyl-alpha-D-galactosamine	alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)-2-acetamido-2-deoxy-alpha-D-galactopyranose	C28H48N2O20	Fuca1-2Galb1-4GlcNAcb1-6GalNAca	InChI=1S/C28H48N2O20/c1-7-15(35)20(40)22(42)27(45-7)50-24-21(41)16(36)10(4-31)47-28(24)49-23-11(5-32)48-26(14(19(23)39)30-9(3)34)44-6-12-17(37)18(38)13(25(43)46-12)29-8(2)33/h7,10-28,31-32,35-43H,4-6H2,1-3H3,(H,29,33)(H,30,34)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22-,23+,24+,25-,26+,27-,28-/m0/s1	732.68210				pmid	25568069;	;formula	C28H48N2O20
chebi:110379				2-[(1S,3S,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-chlorophenyl)methyl]acetamide		C1CCC(C1)NC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@H]4CO)CC(=O)NCC5=CC=C(C=C5)Cl	InChI=1S/C27H32ClN3O5/c28-17-7-5-16(6-8-17)14-29-25(33)13-20-12-22-21-11-19(31-27(34)30-18-3-1-2-4-18)9-10-23(21)36-26(22)24(15-32)35-20/h5-11,18,20,22,24,26,32H,1-4,12-15H2,(H,29,33)(H2,30,31,34)/t20-,22-,24-,26+/m0/s1	C27H32ClN3O5	APWJOJJCKFYHHM-IFPZXYOKSA-N	514.014				lincs	LSM-21828;	;formula	C27H32ClN3O5
chebi:29175		chebi:15175	chebi:10680		tRNA(Glu)		glutamic acid tRNA	transfer RNA-Glu	tRNA(Glu)	C15H21N5O10PR(C5H8O6PR)n		chebi:15176		kegg	C01641;	;formula	C15H21N5O10PR(C5H8O6PR)n
chebi:107112				N-(2-furanylmethylideneamino)-2-[(1-oxo-2-phenoxyethyl)amino]acetamide		DKBWQHKXQFZEAM-UHFFFAOYSA-N	C1=CC=C(C=C1)OCC(=O)NCC(=O)NN=CC2=CC=CO2	InChI=1S/C15H15N3O4/c19-14(18-17-9-13-7-4-8-21-13)10-16-15(20)11-22-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,16,20)(H,18,19)	C15H15N3O4	301.298		chebi:51569		lincs	LSM-18466;	;formula	C15H15N3O4
chebi:30895				naphthalene-1-sulfonic acid		Naphthalene-1-sulfonate	InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)	208.23472	naphthalene-1-sulfonic acid	alpha-naphthalenesulfonic acid	C10H8O3S	1-naphthalenesulfonic acid	OS(=O)(=O)c1cccc2ccccc12	PSZYNBSKGUBXEH-UHFFFAOYSA-N	naphthalene-1-sulphonic acid		chebi:36336		cas	85-47-2;	;beilstein	2099069;	;kegg	C16201;	;gmelin	366290;	;formula	C10H8O3S
chebi:29265		chebi:13084	chebi:6192	chebi:13251		Asn-tRNA(Asn)		C14H23N2O12PR2(C5H8O6PR)n	Asn-tRNA(Asn)	Asparaginyl-tRNA(Asn)	L-Asparaginyl-tRNA(Asn)		chebi:2651		kegg	C03402;	;formula	C14H23N2O12PR2(C5H8O6PR)n
chebi:53780				poly(methyl acrylate) macromolecule		PMA	Methyl acrylate homopolymer	poly(methyl acrylate)	(C4H6O2)n	Polymethyl acrylate	Methyl 2-propenoate homopolymer				cas	9003-21-8;	;beilstein	10654048	8538134	10521421;	;formula	(C4H6O2)n
chebi:92502				6-[(2,5-difluorophenyl)methyl]-2,4-dimethyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone		InChI=1S/C17H13F2N3OS/c1-9-5-14-16(24-9)12-7-20-22(17(23)15(12)21(14)2)8-10-6-11(18)3-4-13(10)19/h3-7H,8H2,1-2H3	C17H13F2N3OS	345.368	CC1=CC2=C(S1)C3=C(N2C)C(=O)N(N=C3)CC4=C(C=CC(=C4)F)F	DPAGYWXMUXJENG-UHFFFAOYSA-N				lincs	LSM-2627;	;formula	C17H13F2N3OS
chebi:104186				N-(2-benzoyl-4-chlorophenyl)-2-(1-pyrrolidinyl)acetamide		InChI=1S/C19H19ClN2O2/c20-15-8-9-17(21-18(23)13-22-10-4-5-11-22)16(12-15)19(24)14-6-2-1-3-7-14/h1-3,6-9,12H,4-5,10-11,13H2,(H,21,23)	C19H19ClN2O2	C1CCN(C1)CC(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3	342.820	MXXVQXHPBWSQQG-UHFFFAOYSA-N		chebi:22726		lincs	LSM-15550;	;formula	C19H19ClN2O2
chebi:62771				beta-D-gentiobiosyl beta-D-glucosyl crocetin		trans-crocetin (beta-D-glucosyl)(beta-D-gentibiosyl) ester	beta-D-gentiobiosyl beta-D-glucosyl crocetin	814.82400	InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/m1/s1	tricrocin	trans-crocetin (beta-D-glucosyl)-(beta-D-gentibiosyl) ester	1-[(2E,4E,6E,8E,10E,12E,14E)-beta-D-glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] 6-O-beta-D-glucopyranosyl-beta-D-glucopyranose	C38H54O19	CZSBHMFVVLYIQQ-DRVLGOCHSA-N	CC(\\C=C\\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(C)/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate		chebi:22798		kegg	C17513;	;hmdb	HMDB02376;	;formula	C38H54O19;	;reaxys	1615324;	;pmid	15605174;	;metacyc	CPD-8665
chebi:110012				(2S)-2-[(4S,5R)-4-methyl-8-(2-methylphenyl)-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=CC=C3C)[C@@H](C)CO)C	C25H36N2O4S	InChI=1S/C25H36N2O4S/c1-6-13-26(5)16-24-19(3)15-27(20(4)17-28)32(29,30)25-12-11-21(14-23(25)31-24)22-10-8-7-9-18(22)2/h7-12,14,19-20,24,28H,6,13,15-17H2,1-5H3/t19-,20-,24-/m0/s1	460.631	OGNBHIXSMVQURJ-SKPFHBQLSA-N				lincs	LSM-21439;	;formula	C25H36N2O4S
chebi:101526				1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S,3R)-3-methoxy-2-methyl-4-[methyl-[(1-methyl-4-imidazolyl)sulfonyl]amino]butyl]-3-[4-(trifluoromethyl)phenyl]urea		535.582	C22H32F3N5O5S	C[C@@H](CN([C@H](C)CO)C(=O)NC1=CC=C(C=C1)C(F)(F)F)[C@H](CN(C)S(=O)(=O)C2=CN(C=N2)C)OC	DUWNSMSZAPHBFZ-FCEWJHQRSA-N	InChI=1S/C22H32F3N5O5S/c1-15(19(35-5)11-29(4)36(33,34)20-12-28(3)14-26-20)10-30(16(2)13-31)21(32)27-18-8-6-17(7-9-18)22(23,24)25/h6-9,12,14-16,19,31H,10-11,13H2,1-5H3,(H,27,32)/t15-,16+,19-/m0/s1				lincs	LSM-12889;	;formula	C22H32F3N5O5S
chebi:89655				PC(16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))		GPCho(16:1n7/22:5n3)	PC aa C38:6	C46H80NO8P	InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,23-24,27,29,44H,6-7,9,11-13,15,18,22,25-26,28,30-43H2,1-5H3/b10-8-,16-14-,19-17-,21-20-,24-23-,29-27-/t44-/m1/s1	Phosphatidylcholine(16:1/22:5)	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	Lecithin	WNHOGFDQJFYPDE-GBGUCBAQSA-N	PC(16:1n7/22:5n3)	GPCho(16:1/22:5)	Phosphatidylcholine(16:1n7/22:5n3)	Phosphatidylcholine(38:6)	1-Palmitoleoyl-2-docosapentaenoyl-sn-glycero-3-phosphocholine	(2-{[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(9Z)-hexadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	806.105	GPCho(38:6)	PC(16:1w7/22:5w3)	Phosphatidylcholine(16:1w7/22:5w3)	PC(38:6)	GPCho(16:1w7/22:5w3)	PC(16:1/22:5)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08024;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C46H80NO8P;	;pmid	24023812
chebi:106010				N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxin-6-sulfonamide		UIHVOBWEDIWVCF-UHFFFAOYSA-N	CC1=NC2=C(S1)C=C(C=C2)NS(=O)(=O)C3=CC4=C(C=C3)OCCO4	362.426	InChI=1S/C16H14N2O4S2/c1-10-17-13-4-2-11(8-16(13)23-10)18-24(19,20)12-3-5-14-15(9-12)22-7-6-21-14/h2-5,8-9,18H,6-7H2,1H3	C16H14N2O4S2		chebi:35358		lincs	LSM-17371;	;formula	C16H14N2O4S2
chebi:125388				2-amino-3-(2,4-dihydroxyphenyl)propanoic acid		InChI=1S/C9H11NO4/c10-7(9(13)14)3-5-1-2-6(11)4-8(5)12/h1-2,4,7,11-12H,3,10H2,(H,13,14)	UTIMIHJZXIJZKZ-UHFFFAOYSA-N	197.188	C1=CC(=C(C=C1O)O)CC(C(=O)O)N	C9H11NO4				lincs	LSM-36872;	;formula	C9H11NO4
chebi:79486				17-Hydroxy-5alpha,17alpha-pregn-1-en-3-one		CC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	C21H32O2	WPYJZLXFDIBWTK-JJFNZWTKSA-N	316.47760	InChI=1S/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h7,10,14,16-18,23H,4-6,8-9,11-13H2,1-3H3/t14-,16+,17-,18-,19-,20-,21-/m0/s1				kegg	C14962;	;formula	C21H32O2
chebi:79305				glas#22		1-O-{(12R)-12-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]tridecanoyl}-beta-D-glucopyranose	GPSYFHFACFTZSX-NGGGFPBGSA-N	C[C@H](CCCCCCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O	InChI=1S/C25H46O11/c1-15(33-24-18(28)13-17(27)16(2)34-24)11-9-7-5-3-4-6-8-10-12-20(29)36-25-23(32)22(31)21(30)19(14-26)35-25/h15-19,21-28,30-32H,3-14H2,1-2H3/t15-,16+,17-,18-,19-,21-,22+,23-,24-,25+/m1/s1	522.62610	beta-D-glucos-1''-yl-12R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tridecanoate	C25H46O11		chebi:79198		cas	1355683-61-2;	;smid	glas%2322;	;reaxys	22233531;	;formula	C25H46O11;	;pmid	22239548
chebi:113160				2-[[3-(4-methoxyphenyl)-7-triazolo[4,5-d]pyrimidinyl]thio]-N-(2-oxolanylmethyl)acetamide		400.457	SDNGSRUNPKYHRP-UHFFFAOYSA-N	COC1=CC=C(C=C1)N2C3=C(C(=NC=N3)SCC(=O)NCC4CCCO4)N=N2	C18H20N6O3S	InChI=1S/C18H20N6O3S/c1-26-13-6-4-12(5-7-13)24-17-16(22-23-24)18(21-11-20-17)28-10-15(25)19-9-14-3-2-8-27-14/h4-7,11,14H,2-3,8-10H2,1H3,(H,19,25)				lincs	LSM-24571;	;formula	C18H20N6O3S
chebi:67480				lansic acid 3-ethyl ester		498.73700	3-[(1S,2S,6S)-2-{2-[(1S,2S,3S)-2-(3-ethoxy-3-oxopropyl)-2-methyl-6-methylidene-3-(prop-1-en-2-yl)cyclohexyl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid	C32H50O4	ZLSDLEGKMGQSFU-BFIHGEENSA-N	CCOC(=O)CC[C@@]1(C)[C@@H](CCC(=C)[C@@H]1CC[C@H]1C(C)=CC[C@@H](C(C)=C)[C@]1(C)CCC(O)=O)C(C)=C	InChI=1S/C32H50O4/c1-10-36-30(35)18-20-32(9)26(22(4)5)14-12-24(7)28(32)16-15-27-23(6)11-13-25(21(2)3)31(27,8)19-17-29(33)34/h11,25-28H,2,4,7,10,12-20H2,1,3,5-6,8-9H3,(H,33,34)/t25-,26-,27-,28-,31-,32-/m0/s1		chebi:36244	chebi:23990		reaxys	21534277;	;formula	C32H50O4;	;pmid	21401117
chebi:120680				1,3-benzodioxole-5-carboxylic acid [[amino-(3-nitrophenyl)methylidene]amino] ester		C1OC2=C(O1)C=C(C=C2)C(=O)ON=C(C3=CC(=CC=C3)[N+](=O)[O-])N	InChI=1S/C15H11N3O6/c16-14(9-2-1-3-11(6-9)18(20)21)17-24-15(19)10-4-5-12-13(7-10)23-8-22-12/h1-7H,8H2,(H2,16,17)	329.265	BEOZHZRIKWOEMV-UHFFFAOYSA-N	C15H11N3O6				lincs	LSM-32122;	;formula	C15H11N3O6
chebi:83985				N(2)-acylglutamine		NC(=O)CCC(NC([*])=O)C(O)=O	C6H9N2O4R	N(alpha)-acylglutamine		chebi:51569		formula	C6H9N2O4R
chebi:3762				dipotassium clorazepate		[OH-].[K+].[K+].[O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O	dikalii clorazepas	C16H11ClK2N2O4	Clorazepate dipotassium	bipotassium chlorazepate	dipotassium clorazepate	408.91900	QCHSEDTUUKDTIG-UHFFFAOYSA-L	InChI=1S/C16H11ClN2O3.2K.H2O/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12;;;/h1-8,14H,(H,18,20)(H,21,22);;;1H2/q;2*+1;/p-2	clorazepato dipotasico	dipotassium 7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate hydroxide	clorazepate dipotassique				beilstein	9747917;	;drugbank	DB00628;	;kegg	D00694;	;formula	C16H11ClK2N2O4;	;cas	57109-90-7
chebi:32976				2,3,4,5-tetrahydrodipicolinic acid		171.15070	OC(=O)C1CCCC(=N1)C(O)=O	THDPA	2,3,4,5-tetrahydro-2,6-pyridinedicarboxylic acid	2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid	InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)	C7H9NO4	CXMBCXQHOXUCEO-UHFFFAOYSA-N		chebi:36164		beilstein	391974;	;hmdb	HMDB12289;	;formula	C7H9NO4;	;cas	2353-17-5;	;pmid	21633707;	;ecmdb	ECMDB12289;	;reaxys	391974
chebi:60847				2,3-dihydro-3-hydroxyanthranilic acid zwitterion		[NH3+]C1C(O)C=CC=C1C([O-])=O	6-ammonio-5-hydroxycyclohexa-1,3-diene-1-carboxylate	InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)	155.15130	2-amino-2,3-dihydro-3-hydroxybenzoic acid zwitterion	XBTXTLKLSHACSS-UHFFFAOYSA-N	C7H9NO3				formula	C7H9NO3
chebi:115787				1-(4-methoxyphenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		AVBHYNTVSDLUSA-MFEFFIJZSA-N	470.562	C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C	InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-22-12-19(8-11-21(22)24(30)29(3)14-23(16)33-5)28-25(31)27-18-6-9-20(32-4)10-7-18/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17+,23-/m0/s1	C25H34N4O5		chebi:24995		lincs	LSM-27244;	;formula	C25H34N4O5
chebi:127877				(3aS,4S,9bR)-8-bromo-4-(hydroxymethyl)-N-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide		RQZQZBODUVFKHC-NSISKUIASA-N	446.338	InChI=1S/C21H24BrN3O3/c1-24-18-8-3-13(22)11-17(18)20-16(19(24)12-26)9-10-25(20)21(27)23-14-4-6-15(28-2)7-5-14/h3-8,11,16,19-20,26H,9-10,12H2,1-2H3,(H,23,27)/t16-,19-,20-/m1/s1	C21H24BrN3O3	CN1[C@@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)Br)C(=O)NC4=CC=C(C=C4)OC)CO				lincs	LSM-39433;	;formula	C21H24BrN3O3
chebi:31374				cefotiam dihydrochloride		7beta-(2-amino-1,3-thiazol-4-yl)acetamido-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-3,4-didehydrocepham-4-carboxylic acid dihydrochloride	cefotiam hydrochloride	InChI=1S/C18H23N9O4S3.2ClH/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10;;/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31);2*1H/t12-,15-;;/m1../s1	(6R,7R)-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrochloride	BWRRTAXZCKVRON-DGPOFWGLSA-N	7(R)-(2-(2-amino-4-thiazolyl)acetamido)-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-3-cephem-4-carboxylic acid dihydrochloride	598.55000	C18H25Cl2N9O4S3	Cl.Cl.[H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1)C(O)=O				cas	66309-69-1;	;drugbank	DB00229;	;kegg	D01819;	;formula	C18H25Cl2N9O4S3;	;patent	US4146710	DE2738711
chebi:91444				N-[5-[[6-[3-(1,3-dioxo-2-isoindolyl)phenyl]-4-pyrimidinyl]amino]-2-methylphenyl]methanesulfonamide		499.543	C26H21N5O4S	InChI=1S/C26H21N5O4S/c1-16-10-11-18(13-22(16)30-36(2,34)35)29-24-14-23(27-15-28-24)17-6-5-7-19(12-17)31-25(32)20-8-3-4-9-21(20)26(31)33/h3-15,30H,1-2H3,(H,27,28,29)	CKUFOBCNTCLXJP-UHFFFAOYSA-N	CC1=C(C=C(C=C1)NC2=NC=NC(=C2)C3=CC(=CC=C3)N4C(=O)C5=CC=CC=C5C4=O)NS(=O)(=O)C				lincs	LSM-1197;	;formula	C26H21N5O4S
chebi:97942				N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-2-cyclopropylacetamide		394.893	QFAVGRCFIOJHOR-FGTMMUONSA-N	C1C[C@@H]([C@H](O[C@H]1CC(=O)NCC2=CC=C(C=C2)Cl)CO)NC(=O)CC3CC3	InChI=1S/C20H27ClN2O4/c21-15-5-3-14(4-6-15)11-22-19(25)10-16-7-8-17(18(12-24)27-16)23-20(26)9-13-1-2-13/h3-6,13,16-18,24H,1-2,7-12H2,(H,22,25)(H,23,26)/t16-,17+,18-/m1/s1	C20H27ClN2O4				lincs	LSM-9321;	;formula	C20H27ClN2O4
chebi:105125				2-[(3-chloro-1-benzothiophen-2-yl)methylideneamino]phenol		DKURWBHBLPEHHW-UHFFFAOYSA-N	C1=CC=C2C(=C1)C(=C(S2)C=NC3=CC=CC=C3O)Cl	287.766	InChI=1S/C15H10ClNOS/c16-15-10-5-1-4-8-13(10)19-14(15)9-17-11-6-2-3-7-12(11)18/h1-9,18H	C15H10ClNOS				lincs	LSM-16488;	;formula	C15H10ClNOS
chebi:74218				N-acetyl-alpha-D-galactosaminyl-1-diphospho-ditrans,polycis-undecaprenol		InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61+,62-,63-/m1/s1	C63H105NO12P2	1130.45480	NEVJGTXBHJNFAZ-YFANDDCFSA-N	N-Acetyl-D-galactosaminyldiphosphoundecaprenol	N-acetyl-alpha-D-galactosaminyl-1-diphospho-ditrans,octacis-undecaprenol	2-acetamido-2-deoxy-1-O-{hydroxy[(hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy}phosphoryl)oxy]phosphoryl}-alpha-D-galactopyranose	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C		chebi:26185		kegg	C05845;	;metacyc	CPD-15430;	;formula	C63H105NO12P2;	;pmid	16630548
chebi:74138				2-hydroxystearoyl-CoA		2-hydroxyoctadecanoyl-coenzyme A	OJQMIXCIJFLULT-WRPLWBMRSA-N	1049.99500	2-hydroxystearoyl-coenzyme A	C39H70N7O18P3S	InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(47)38(52)68-22-21-41-29(48)19-20-42-36(51)33(50)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-32(63-65(53,54)55)31(49)37(62-28)46-26-45-30-34(40)43-25-44-35(30)46/h25-28,31-33,37,47,49-50H,4-24H2,1-3H3,(H,41,48)(H,42,51)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27?,28-,31-,32-,33+,37-/m1/s1	2-hydroxy-C18:0-CoA	2-hydroxyoctadecanoyl-CoA	CCCCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxyoctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}		chebi:33184	chebi:61902	chebi:85348		cas	38861-93-7;	;formula	C39H70N7O18P3S
chebi:35243				serine zwitterion		InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)	[NH3+]C(CO)C([O-])=O	105.09262	MTCFGRXMJLQNBG-UHFFFAOYSA-N	serine zwitterion	2-ammonio-3-hydroxypropanoate	C3H7NO3				beilstein	3935647;	;gmelin	2060272;	;formula	C3H7NO3
chebi:100384				2-[(1R,3R,4aS,9aR)-6-[[anilino(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[2-(1-piperidinyl)ethyl]acetamide		InChI=1S/C28H36N4O5/c33-18-25-27-23(16-21(36-25)17-26(34)29-11-14-32-12-5-2-6-13-32)22-15-20(9-10-24(22)37-27)31-28(35)30-19-7-3-1-4-8-19/h1,3-4,7-10,15,21,23,25,27,33H,2,5-6,11-14,16-18H2,(H,29,34)(H2,30,31,35)/t21-,23+,25-,27-/m1/s1	VIZOEWJOWGMLTK-WWUYVNTOSA-N	508.610	C1CCN(CC1)CCNC(=O)C[C@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=CC=C5	C28H36N4O5				lincs	LSM-11759;	;formula	C28H36N4O5
chebi:30205				phosphorus trifluoride		trifluoridophosphorus	87.96897	FP(F)F	WKFBZNUBXWCCHG-UHFFFAOYSA-N	phosphorus(III) fluoride	InChI=1S/F3P/c1-4(2)3	trifluorophosphane	F3P	phosphorus trifluoride	[PF3]	PF3				cas	7783-55-3;	;gmelin	1632;	;molbase	466;	;formula	F3P
chebi:101827				4-fluoro-N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]benzenesulfonamide		ZTKNNPSVJPUDLJ-HLAWJBBLSA-N	486.580	InChI=1S/C21H27FN2O6S2/c22-17-6-9-19(10-7-17)32(28,29)24-20-11-8-18(30-21(20)14-25)12-13-23-31(26,27)15-16-4-2-1-3-5-16/h1-7,9-10,18,20-21,23-25H,8,11-15H2/t18-,20+,21-/m1/s1	C21H27FN2O6S2	C1C[C@@H]([C@H](O[C@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NS(=O)(=O)C3=CC=C(C=C3)F				lincs	LSM-13189;	;formula	C21H27FN2O6S2
chebi:20478				3,4-dihydroxybenzenesulfonate		C6H5O5S	LTPDITOEDOAWRU-UHFFFAOYSA-M	3,4-dihydroxybenzenesulfonate	189.16690	InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1	4-sulfocatechol	Oc1ccc(cc1O)S([O-])(=O)=O		chebi:33564		um-bbd_compid	c0427;	;kegg	C06674;	;formula	C6H5O5S
chebi:2315				8-Epideoxyloganin		InChI=1S/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3/t7-,8-,10-,11-,12-,13+,14-,16+,17+/m1/s1	C17H26O9	KMHXLGLJTQHEIM-OBFZKGLGSA-N	8-Epideoxyloganin	374.384	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)CC[C@H]12				kegg	C11648;	;formula	C17H26O9
chebi:69049				Merulin C, (rel)-		[H][C@@]12C[C@]3(CC[C@]1(O)CO)C(C)(C)C=CC(=O)[C@@]3(C)OO2	C15H22O5	NELFNNHUMIOVCO-REBRKWNGSA-N	InChI=1S/C15H22O5/c1-12(2)5-4-10(17)13(3)15(12)7-6-14(18,9-16)11(8-15)19-20-13/h4-5,11,16,18H,6-9H2,1-3H3/t11-,13-,14+,15-/m1/s1	282.33220				pmid	21954864;	;formula	C15H22O5
chebi:78839				(8R)-8-hydroxynonanoic acid		ZQGUXJLCOPSLHD-MRVPVSSYSA-N	(R)-8-hydroxynonanoic acid	InChI=1S/C9H18O3/c1-8(10)6-4-2-3-5-7-9(11)12/h8,10H,2-7H2,1H3,(H,11,12)/t8-/m1/s1	C9H18O3	C[C@@H](O)CCCCCCC(O)=O	174.23740		chebi:78954	chebi:59554		reaxys	5243218;	;formula	C9H18O3
chebi:16706		chebi:11602	chebi:1174	chebi:19665		2-iodophenol		KQDJTBPASNJQFQ-UHFFFAOYSA-N	C6H5IO	2-iodophenol	2-Iodophenol	Oc1ccccc1I	220.00777	2-Jodphenol	o-Jodphenol	InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H	o-iodophenol		chebi:53291	chebi:24863		cas	533-58-4;	;beilstein	1855300;	;kegg	C01874;	;gmelin	406034;	;formula	C6H5IO
chebi:117109				4-[(4-chlorophenyl)hydrazinylidene]pyrazole-3,5-diamine		InChI=1S/C9H9ClN6/c10-5-1-3-6(4-2-5)13-14-7-8(11)15-16-9(7)12/h1-4,13H,(H4,11,12,14,15,16)	C1=CC(=CC=C1NN=C2C(=NN=C2N)N)Cl	XTONCZCIDRYXDH-UHFFFAOYSA-N	236.661	C9H9ClN6				lincs	LSM-28556;	;formula	C9H9ClN6
chebi:58611				(+-)-5-[3-(tert-butylammonio)-2-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol(1+)		LGXDICLRWHYEIS-UHFFFAOYSA-O	InChI=1S/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/p+1	294.40910	C17H28NO3	CC(C)(C)[NH2+]CC(O)COc1cccc2C(O)CCCc12	rac-N-tert-butyl-2-hydroxy-3-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propan-1-aminium				formula	C17H28NO3
chebi:76583		chebi:52577		alk-1-enylacylglycerol		alk-1-enylacylglycerols	monoalkenylmonoacylglycerol		chebi:33308	chebi:64611		formula	
chebi:129119				N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	PXCLLIDWELYOMM-UETOGOEVSA-N	C32H43N5O5	577.716	InChI=1S/C32H43N5O5/c1-20(2)33-32(41)36(6)18-29-21(3)16-37(22(4)19-38)31(40)15-23-13-25(11-12-28(23)42-29)34-30(39)14-24-17-35(5)27-10-8-7-9-26(24)27/h7-13,17,20-22,29,38H,14-16,18-19H2,1-6H3,(H,33,41)(H,34,39)/t21-,22+,29-/m1/s1				lincs	LSM-40670;	;formula	C32H43N5O5
chebi:27066				(9R,10R)-9,10-dihydrophenanthrene-9,10-diol		O[C@H]1[C@H](O)c2ccccc2-c2ccccc12	C14H12O2	MFXNBQWUTDDOKE-ZIAGYGMSSA-N	(9R,10R)-9,10-dihydrophenanthrene-9,10-diol	trans-9R,10R-dihydrodiolphenanthrene	212.24388	InChI=1S/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H/t13-,14-/m1/s1		chebi:37470		beilstein	5743772	2053335;	;um-bbd_compid	c0534;	;formula	C14H12O2
chebi:128814				1-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-6-(phenylmethyl)-1,6-diazaspiro[3.3]heptan-1-yl]-2-methoxyethanone		C22H26N2O3	InChI=1S/C22H26N2O3/c1-27-14-20(26)24-19(13-25)21(18-10-6-3-7-11-18)22(24)15-23(16-22)12-17-8-4-2-5-9-17/h2-11,19,21,25H,12-16H2,1H3/t19-,21+/m0/s1	COCC(=O)N1[C@H]([C@H](C12CN(C2)CC3=CC=CC=C3)C4=CC=CC=C4)CO	366.454	YBXYWXXGEMWSPB-PZJWPPBQSA-N				lincs	LSM-40366;	;formula	C22H26N2O3
chebi:66947				(2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoate		141.10150	OC(\\C=C\\C([O-])=O)=C/C=O	InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1+,5-3-	(2E,4Z)-4-hydroxymuconate semialdehyde(1-)	(2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoate	NJOJKLHNRGFVOS-WFTYEQLWSA-M	C6H5O4		chebi:35976		formula	C6H5O4
chebi:65666				crambescidin 800		InChI=1S/C45H80N6O6/c1-3-38-22-16-17-27-44(57-38)33-36-24-25-39-41(45(28-19-21-35(2)56-45)49-43(48-44)51(36)39)42(54)55-32-18-14-12-10-8-6-4-5-7-9-11-13-15-23-40(53)50(31-20-29-46)34-37(52)26-30-47/h16,22,35-39,41,52H,3-15,17-21,23-34,46-47H2,1-2H3,(H,48,49)/t35-,36+,37+,38+,39-,41-,44+,45-/m1/s1	[H][C@]12CC[C@]3([H])[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)C[C@@H](O)CCN)[C@]4(CCC[C@@H](C)O4)N=C(N[C@]4(CCC=C[C@H](CC)O4)C1)N23	PPZWAJHYVRKUKB-BPXWMNIUSA-N	16-{[(2S)-4-amino-2-hydroxybutyl](3-aminopropyl)amino}-16-oxohexadecyl (2S,2a'R,3'S,4'R,6''R,7S,8a'S)-7-ethyl-6''-methyl-1',2',2a',3',3'',4,4'',5'',6'',7,8',8a'-dodecahydro-3H,6'H-dispiro[oxepine-2,7'-[5,6,8b]triazaacenaphthylene-4',2''-pyran]-3'-carboxylate	C45H80N6O6	801.15330		chebi:35681	chebi:33308	chebi:29347		patent	US5952332	WO0100626	US5756734	EP1204666;	;pmid	14640525	15330179	8377012	17136890;	;formula	C45H80N6O6
chebi:31723				Ismine		257.285	CNc1ccccc1-c1cc2OCOc2cc1CO	InChI=1S/C15H15NO3/c1-16-13-5-3-2-4-11(13)12-7-15-14(18-9-19-15)6-10(12)8-17/h2-7,16-17H,8-9H2,1H3	C15H15NO3	Ismine	GSEKYIWUAPZIEF-UHFFFAOYSA-N				cas	1805-78-3;	;kegg	C12181;	;knapsack	C00028390;	;formula	C15H15NO3
chebi:30561				silanide		[H][Si-]([H])[H]	SiH3 anion	[SiH3](-)	silanide	SiH3(-)	H3Si	31.10932	LNVJLOIIRUIQCP-UHFFFAOYSA-N	trihydridosilicate(1-)	InChI=1S/H3Si/h1H3/q-1				cas	15807-96-2;	;gmelin	266;	;formula	H3Si
chebi:78605				7-oxolithocholate		DXOCDBGWDZAYRQ-AURDAFMXSA-M	389.54870	C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O	7-ketolithocholate	InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1	C24H37O4	(3alpha,5beta)-3-hydroxy-7-oxocholan-24-oate	3alpha-hydroxy-7-oxo-5beta-cholan-24-oate	7-oxo-3alpha-hydroxy-5beta-cholan-24-oate		chebi:36235		formula	C24H37O4
chebi:87842				1,4-naphthoquinone-2-carboxylate		C=1(C(C2=C(C=CC=C2)C(C1)=O)=O)C([O-])=O	InChI=1S/C11H6O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5H,(H,14,15)/p-1	201.155	UZSCBEJDBQICON-UHFFFAOYSA-M	C11H5O4	1,4-dioxo-2-naphthoate	1,4-diketo-2-naphthoate	1,4-dioxo-1,4-dihydronaphthalene-2-carboxylate		chebi:35979		pmid	26023160;	;formula	C11H5O4;	;metacyc	CPD-18334
chebi:88716				3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-O-sulphate		sulfo 3-hydroxy-3-(3-hydroxyphenyl)propanoate	O(C(=O)CC(C1=CC(O)=CC=C1)O)S(=O)(=O)O	262.238	InChI=1S/C9H10O7S/c10-7-3-1-2-6(4-7)8(11)5-9(12)16-17(13,14)15/h1-4,8,10-11H,5H2,(H,13,14,15)	C9H10O7S	MDWXOTLIYUYWJP-UHFFFAOYSA-N				hmdb	HMDB59967;	;pmid	20423563	11978597	22827565;	;formula	C9H10O7S
chebi:8821				Retronecine		155.195	InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1	HJSJELVDQOXCHO-HTQZYQBOSA-N	C8H13NO2	OCC1=CCN2CC[C@@H](O)[C@@H]12	Retronecine				cas	480-85-3;	;kegg	C06177;	;knapsack	C00002108;	;formula	C8H13NO2
chebi:6560				Ludovicin A		Ludovicin A	OAWNDSFRANSMHG-PDIQHLCYSA-N	264.317	C15H20O4	InChI=1S/C15H20O4/c1-7-8-4-5-14(2)9(16)6-10-15(3,19-10)12(14)11(8)18-13(7)17/h8-12,16H,1,4-6H2,2-3H3/t8-,9-,10+,11-,12+,14-,15+/m0/s1	C[C@@]12O[C@@H]1C[C@H](O)[C@]1(C)CC[C@@H]3[C@H](OC(=O)C3=C)[C@@H]21				cas	22740-13-2;	;kegg	C09498;	;knapsack	C00013027;	;formula	C15H20O4
chebi:46788		chebi:42340	chebi:34272		2-ethoxyethanol		beta-ethoxyethanol	2EE	2-ethoxyethyl alcohol	90.12100	2-ethoxyethanol	CCOCCO	InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3	2-ETHOXYETHANOL	Oxitol	ethylene glycol ethyl ether	C4H10O2	Cellosolve	2-Ethoxyethanol	ZNQVEEAIQZEUHB-UHFFFAOYSA-N	ethylene glycol monoethyl ether	HOCH2CH2OC2H5		chebi:46789	chebi:15734		wikipedia	2-Ethoxyethanol;	;cas	110-80-5;	;pdbechem	ETX;	;kegg	C14687;	;hmdb	HMDB31213;	;gmelin	82142;	;formula	C4H10O2	90.12100;	;beilstein	1098271;	;drugbank	DB02249;	;pmid	7151721	12209180	2625497	24399739;	;reaxys	1098271
chebi:29160		chebi:6256	chebi:13128		Ile-tRNA(Ile)		L-Isoleucyl-tRNA(Ile)	C21H32N6O11PR(C5H8O6PR)n	Ile-tRNA(Ile)		chebi:2651		kegg	C03127;	;formula	C21H32N6O11PR(C5H8O6PR)n
chebi:77615				terbinafine(1+)		InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/p+1/b9-5+	292.43730	C21H26N	(2E)-N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-aminium	terbinafine cation	DOMXUEMWDBAQBQ-WEVVVXLNSA-O	C[NH+](C\\C=C\\C#CC(C)(C)C)Cc1cccc2ccccc12				formula	C21H26N
chebi:6831				Methitural		Methitural	KEMCRVSPPRNENL-UHFFFAOYSA-N	InChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)	C12H20N2O2S2	CCCC(C)C1(CCSC)C(=O)NC(=S)NC1=O	288.432				cas	467-43-6;	;kegg	C07558;	;formula	C12H20N2O2S2
chebi:40332				2-(\{2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl\}amino)benzamide		InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)	2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE	321.33350	2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide	QHPKKGUGRGRSGA-UHFFFAOYSA-N	C17H15N5O2	4-(2-carbamoylanilino)-2-(3-hydroxyanilino)pyrimidine	NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1		chebi:22702		beilstein	10700980;	;drugbank	DB07268;	;pdbechem	859;	;formula	C17H15N5O2
chebi:121398				3-(3-chlorophenyl)azo-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one		InChI=1S/C14H12ClN5O/c1-8-6-9(2)20-13(16-8)12(14(21)19-20)18-17-11-5-3-4-10(15)7-11/h3-7H,1-2H3,(H,19,21)	CC1=CC(=NC2=C(C(=O)NN12)N=NC3=CC(=CC=C3)Cl)C	C14H12ClN5O	301.731	VIOLTJJTQCXMOC-UHFFFAOYSA-N				lincs	LSM-32841;	;formula	C14H12ClN5O
chebi:68188				Flavoglaucin		RGRXZGKXEJHPQQ-UHFFFAOYSA-N	InChI=1S/C19H28O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h10,12-13,21-22H,4-9,11H2,1-3H3	2-Heptyl-3,6-dihydroxy-5-(3-methyl-2-butenyl)benzaldehyde	C19H28O3	304.42380	CCCCCCCc1c(O)cc(CC=C(C)C)c(O)c1C=O				cas	523-73-9;	;pmid	21667972;	;formula	C19H28O3
chebi:1995				5,6-Dehydrokawain		C14H12O3	InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+	DKKJNZYHGRUXBS-BQYQJAHWSA-N	228.244	COc1cc(\\C=C\\c2ccccc2)oc(=O)c1	5,6-Dehydrokawain		chebi:35618	chebi:75885		cas	1952-41-6;	;kegg	C09925;	;knapsack	C00002987;	;formula	C14H12O3
chebi:28082		chebi:1717	chebi:20241		5alpha-cholestane-3beta,5,6beta-triol		C27H48O3	5alpha-cholestane-3beta,5,6beta-triol	3beta,5alpha,6beta-Trihydroxycholestane	Cholestane-3-beta,5-alpha,6-beta-triol	420.66822	InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1	[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C	Cholestane-3beta-5alpha,6beta-triol	3beta,5alpha,6beta-Cholestanetriol	YMMFNKXZULYSOQ-RUXQDQFYSA-N		chebi:36836		beilstein	2221527;	;cas	1253-84-5;	;kegg	C05425;	;formula	C27H48O3;	;lipid_maps_instance	LMST01010052
chebi:78631				chroman-6-ol		3,4-dihydrobenzopyran-6-ol	GZCJJOLJSBCUNR-UHFFFAOYSA-N	C9H10O2	150.17450	InChI=1S/C9H10O2/c10-8-3-4-9-7(6-8)2-1-5-11-9/h3-4,6,10H,1-2,5H2	Oc1ccc2OCCCc2c1	3,4-dihydro-2H-chromen-6-ol				reaxys	1283166;	;formula	C9H10O2
chebi:89969				PC(P-18:0/18:3(9Z,12Z,15Z))		trimethyl[2-({3-[(1Z)-octadec-1-en-1-yloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato}oxy)ethyl]azanium	1-(1-Enyl-stearoyl)-2-alpha-linolenoyl-sn-glycero-3-phosphocholine	GPCho(18:0/18:3)	Lecithin	Phosphatidylcholine(18:0/18:3w3)	InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,36,39,43H,6-8,10,12-14,16,18-20,22,24-35,37-38,40-42H2,1-5H3/b11-9-,17-15-,23-21-,39-36-	GPCho(18:0/18:3w3)	PC(36:3)	C(C(CO/C=C\\CCCCCCCCCCCCCCCC)OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)OP([O-])(=O)OCC[N+](C)(C)C	PC(18:0/18:3w3)	PC(18:0/18:3)	Phosphatidylcholine(18:0/18:3)	Phosphatidylcholine(36:3)	1-(1-Enyl-stearoyl)-2-a-linolenoyl-sn-glycero-3-phosphocholine	GPCho(36:3)	PC aa C36:3	768.100	PC(18:0/18:3n3)	C44H82NO7P	Phosphatidylcholine(18:0/18:3n3)	GPCho(18:0/18:3n3)	PYVYDRMXPDZRIS-FINMKEMFSA-N		chebi:36313		hmdb	HMDB11246;	;pmid	24023812;	;formula	C44H82NO7P
chebi:73345				Ala-Cys-Gly		KRHRBKYBJXMYBB-WHFBIAKZSA-N	C[C@H](N)C(=O)N[C@@H](CS)C(=O)NCC(O)=O	C8H15N3O4S	249.28700	InChI=1S/C8H15N3O4S/c1-4(9)7(14)11-5(3-16)8(15)10-2-6(12)13/h4-5,16H,2-3,9H2,1H3,(H,10,15)(H,11,14)(H,12,13)/t4-,5-/m0/s1	ACG	L-Ala-L-Cys-Gly	L-alanyl-L-cysteinylglycine	A-C-G		chebi:47923		formula	C8H15N3O4S
chebi:100489				N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-oxanecarboxamide		536.620	CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CCOCC4)CC(=O)NCCC5=CC=NC=C5	InChI=1S/C29H36N4O6/c1-33-24-4-3-22(17-27(34)31-13-8-19-6-11-30-12-7-19)39-26(24)18-38-25-5-2-21(16-23(25)29(33)36)32-28(35)20-9-14-37-15-10-20/h2,5-7,11-12,16,20,22,24,26H,3-4,8-10,13-15,17-18H2,1H3,(H,31,34)(H,32,35)/t22-,24-,26-/m1/s1	C29H36N4O6	XUZKWORPTAYLRR-QIGHUWCUSA-N				lincs	LSM-11863;	;formula	C29H36N4O6
chebi:98066				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		530.570	WERZBRNJFLNQTM-KMQHBQLASA-N	C30H30N2O7	InChI=1S/C30H30N2O7/c33-16-27-29-23(14-21(38-27)15-28(34)31-11-10-18-4-2-1-3-5-18)22-13-20(7-9-24(22)39-29)32-30(35)19-6-8-25-26(12-19)37-17-36-25/h1-9,12-13,21,23,27,29,33H,10-11,14-17H2,(H,31,34)(H,32,35)/t21-,23-,27+,29+/m0/s1	C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCCC6=CC=CC=C6				lincs	LSM-9445;	;formula	C30H30N2O7
chebi:87795				(18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA(4-)		1272.367	36:5n-6-CoA	C36:5(omega-6)-CoA	(18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA	C57H92N7O17P3S	36:5(n-6)-CoA	InChI=1S/C57H96N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h8-9,11-12,14-15,17-18,20-21,44-46,50-52,56,67-68H,4-7,10,13,16,19,22-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t46-,50-,51-,52+,56-/m1/s1	XSHDZWJCRHKTFD-FHPHHEERSA-J	[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CCCCCCCCCCCCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O		chebi:77330		formula	C57H92N7O17P3S
chebi:24610				homocysteines		homocysteine derivatives	homocysteine derivative	homocysteines		chebi:83925		kegg	C05330;	;formula	
chebi:47684				9-beta-D-ribofuranosyl-1,9-dihydro-6H-purine-6-selone		9-beta-D-ribofuranosyl-1,9-dihydro-6H-purine-6-selone	[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c2nc([H])n([H])c3=[Se])[C@]([H])(O[H])[C@]1([H])O[H]	C10H12N4O4Se	InChI=1S/C10H12N4O4Se/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-17H,1H2,(H,11,12,19)/t4-,6-,7-,10-/m1/s1	MXLAAGNIPFEHEI-KQYNXXCUSA-N	331.18684		chebi:26399		pdbechem	SNI;	;formula	C10H12N4O4Se
chebi:66000				hamacanthin A		InChI=1S/C20H14Br2N4O/c21-10-1-3-12-14(7-23-16(12)5-10)18-9-25-20(27)19(26-18)15-8-24-17-6-11(22)2-4-13(15)17/h1-8,18,23-24H,9H2,(H,25,27)	Brc1ccc2c(c[nH]c2c1)C1CNC(=O)C(=N1)c1c[nH]c2cc(Br)ccc12	C20H14Br2N4O	3,6-bis(6-bromo-1H-indol-3-yl)-5,6-dihydropyrazin-2(1H)-one	MYXLDFYXMNSXDR-UHFFFAOYSA-N	486.15900		chebi:24995		cas	160098-92-0;	;pmid	7807127	17253840;	;formula	C20H14Br2N4O
chebi:24499				heparan sulfate proteoglycan		heparan sulfate proteoglycans	heparan sulfate proteoglycan		chebi:37944		formula	
chebi:65854				epigallocatechin-(4beta->8,2beta->O-7)-epicatechin		WODBGULXKVZGQF-QCPBNORNSA-N	InChI=1S/C30H24O13/c31-12-6-17(35)23-21(7-12)42-30(11-4-18(36)26(39)19(37)5-11)29(40)25(23)24-22(43-30)9-15(33)13-8-20(38)27(41-28(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,20,25,27,29,31-40H,8H2/t20-,25-,27-,29-,30+/m1/s1	592.50380	(2R,3R,8S,14R,15R)-2-(3,4-dihydroxyphenyl)-8-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H,14H-8,14-methanochromeno[7,8-d][1,3]benzodioxocine-3,5,11,13,15-pentol	C30H24O13	[H][C@@]1(Oc2c(C[C@H]1O)c(O)cc1O[C@@]3(Oc4cc(O)cc(O)c4[C@@]([H])([C@H]3O)c21)c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1				pmid	10691716;	;formula	C30H24O13;	;reaxys	8532288
chebi:74617				1-oleoyl-sn-glycero-3-phosphoserine(1-)		(2S,8R,19Z)-2-azaniumylo-8-hydroxy-5-oxido-11-oxo-4,6,10-trioxa-5-phosphaoctacos-19-en-1-oate 5-oxide	JZWNYZVVZXZRRH-YFKVPUFHSA-M	522.58920	1-C18:1(omega-9)-lysophosphatidylserine	1-(9Z-octadecenoyl)-sn-glycero-3-phospho-L-serine	InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/b10-9-/t21-,22+/m1/s1	1-(9Z)-octadecenoyl-sn-glycero-3-phosphoserine(1-)	C24H45NO9P	CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O		chebi:64379	chebi:72409		formula	C24H45NO9P
chebi:95162				LSM-6436		QJJXYPPXXYFBGM-RDOABLADSA-N	C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)OC([C@@H]([C@H](CC(=O)[C@@H](C=C(C1)C)CC=C)O)C)C(=C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)O)C)OC)OC	InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39?,40+,44+/m0/s1	804.020	C44H69NO12		chebi:24995	chebi:25106		lincs	LSM-6436;	;formula	C44H69NO12
chebi:80483				(6Z,9Z,12Z,15Z,18Z)-3-Oxotetracosapenta-6,9,12,15,18-enoyl-CoA		C45H70N7O18P3S	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	UIAGUJIMVQPSDP-MMIMDATBSA-N	InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40?,44-/m1/s1	1122.06000				kegg	C16389;	;formula	C45H70N7O18P3S
chebi:52079				N-acetyl-D-hexosamine 1-phosphate		CC(=O)NC1C(O)C(O)C(CO)OC1OP(O)(O)=O	2-acetamido-2-deoxy-1-O-phosphonohexopyranose	C8H16NO9P	301.18770	FZLJPEPAYPUMMR-UHFFFAOYSA-N	InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)	2-acetamido-2-deoxy-D-hexopyranose 1-(dihydrogen phosphate)				pmid	5525182;	;formula	C8H16NO9P
chebi:46981				N-acetylsphingosine 1-phosphate		C2-ceramide 1-phosphate	421.50850	HWPZKJVGDYNEAW-QUDYQQOWSA-N	(1S,2R,3E)-2-acetamido-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(O)=O)NC(C)=O	C20H40NO6P	InChI=1S/C20H40NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19(21-18(2)22)17-27-28(24,25)26/h15-16,19-20,23H,3-14,17H2,1-2H3,(H,21,22)(H2,24,25,26)/b16-15+/t19-,20+/m0/s1		chebi:16197		beilstein	8172162;	;formula	C20H40NO6P
chebi:8284				Polhovolide		CC(C)C(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@@H]2CC=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12	Polhovolide	C23H32O8	436.496	InChI=1S/C23H32O8/c1-11(2)20(26)28-16-10-22(6,30-13(4)24)15-9-8-12(3)17(15)19-18(16)23(7,21(27)29-19)31-14(5)25/h8,11,15-19H,9-10H2,1-7H3/t15-,16+,17-,18-,19+,22+,23+/m1/s1	YNZANXMCWKBMJS-JMFNMADFSA-N		chebi:37667		cas	68799-88-2;	;kegg	C09532;	;knapsack	C00003353;	;formula	C23H32O8
chebi:58916				(R)-piperazin-4-ium-2-carboxamide(1+)		NC(=O)[C@H]1C[NH2+]CCN1	BRYCUMKDWMEGMK-SCSAIBSYSA-O	(R)-piperazine-2-carboxamide	(R)-piperazin-4-ium-2-carboxamide cation	(3R)-3-carbamoylpiperazin-1-ium	130.16830	C5H12N3O	InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/p+1/t4-/m1/s1				formula	C5H12N3O
chebi:111569				N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide		C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C)[C@H](C)CO	443.540	C23H33N5O4	InChI=1S/C23H33N5O4/c1-14-11-28(16(3)13-29)23(31)17-8-7-9-18(21(17)32-20(14)12-26(4)5)24-22(30)19-10-15(2)25-27(19)6/h7-10,14,16,20,29H,11-13H2,1-6H3,(H,24,30)/t14-,16+,20+/m0/s1	ADWJBSWPWOPVMW-YYFZDKIDSA-N				lincs	LSM-22983;	;formula	C23H33N5O4
chebi:88217				N,N,N',N'-tetrakis(2-pyridylmethyl)ethylenediamine		N(1),N(1),N(2),N(2)-tetrakis[(pyridin-2-yl)methyl]ethane-1,2-diamine	CVRXLMUYFMERMJ-UHFFFAOYSA-N	C26H28N6	InChI=1S/C26H28N6/c1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26/h1-16H,17-22H2	C(CN(CC1=NC=CC=C1)CC2=NC=CC=C2)N(CC3=NC=CC=C3)CC4=NC=CC=C4	TPEN	424.542				cas	16858-02-9;	;lincs	LSM-19976;	;reaxys	4211982;	;formula	C26H28N6;	;pmid	26004891	22225878	26190227	25667569	25973665	25813624	26143360
chebi:149				(-)-dihydrocarveol		(-)-Dihydrocarveol	(1R,2R,4R)-dihydrocarveol	(1R,2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol	KRCZYMFUWVJCLI-OPRDCNLKSA-N	(1R,2R,5R)-5-isopropenyl-2-methylcyclohexanol	(1R,2R,4R)-p-menth-8-en-2-ol	154.24932	C10H18O	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1	(1R,2R,4R)-Dihydrocarveol	C[C@@H]1CC[C@H](C[C@H]1O)C(C)=C		chebi:50215		beilstein	2325090;	;kegg	C11396;	;hmdb	HMDB35825;	;formula	C10H18O;	;lipid_maps_instance	LMPR0102090031;	;cas	20549-47-7;	;metacyc	CPD-10027;	;reaxys	2325090;	;knapsack	C00010937;	;pmid	18640226
chebi:91233				17-(4-hydroxyphenyl)heptadecanoate		KGNHPHVILCBASG-UHFFFAOYSA-M	C23H37O3	C(CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)(=O)[O-]	361.539	17-(4-hydroxyphenyl)heptadecanoate	InChI=1S/C23H38O3/c24-22-19-17-21(18-20-22)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-23(25)26/h17-20,24H,1-16H2,(H,25,26)/p-1		chebi:35757		pmid	20553505;	;formula	C23H37O3;	;metacyc	CPD-18623
chebi:64283				copal-8-ol diphosphate(3-)		copal-8-ol diphosphate trianion	copal-8-ol diphosphate	C20H35O8P2	InChI=1S/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)21/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/p-3/b15-10+/t16-,17+,19-,20+/m0/s1	(13E)-8alpha-hydroxylabda-13-en-15-yl diphosphate	[H][C@@]12CC[C@@](C)(O)[C@H](CC\\C(C)=C\\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C	465.43460	ZDGVATANBJCRHY-NUKBDRAPSA-K				pmid	20595348;	;formula	C20H35O8P2;	;metacyc	CPD-12745
chebi:36472				beyerane		C20H34	beyerane	[H][C@]12CC[C@@]34CC[C@@](C)(CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C4	InChI=1S/C20H34/c1-17(2)8-5-9-19(4)15(17)7-11-20-13-12-18(3,14-20)10-6-16(19)20/h15-16H,5-14H2,1-4H3/t15-,16+,18-,19-,20+/m1/s1	274.48396	YCKKQNLYSGRKQV-LHDHZVESSA-N				beilstein	2043841	4380838;	;formula	C20H34
chebi:104128				2-(4-methylphenyl)-6-(methylthio)-4-(trichloromethyl)-1,4-dihydro-1,3,5-triazine		InChI=1S/C12H12Cl3N3S/c1-7-3-5-8(6-4-7)9-16-10(12(13,14)15)18-11(17-9)19-2/h3-6,10H,1-2H3,(H,16,17,18)	336.669	C12H12Cl3N3S	OJZPXUOLAGELTQ-UHFFFAOYSA-N	CC1=CC=C(C=C1)C2=NC(N=C(N2)SC)C(Cl)(Cl)Cl				lincs	LSM-15485;	;formula	C12H12Cl3N3S
chebi:102652				(3R,6aS,8S,10aS)-3-hydroxy-N-(2-methoxyphenyl)-8-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		COC1=CC=CC=C1NC(=O)N2C[C@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)N4CCC(CC4)CC5=CC=CC=C5)O	C31H41N3O6	InChI=1S/C31H41N3O6/c1-38-28-10-6-5-9-26(28)32-31(37)34-19-24(35)20-39-21-29-27(34)12-11-25(40-29)18-30(36)33-15-13-23(14-16-33)17-22-7-3-2-4-8-22/h2-10,23-25,27,29,35H,11-21H2,1H3,(H,32,37)/t24-,25+,27+,29-/m1/s1	PLPDORRRKBPITR-NKLDQQJQSA-N	551.675				lincs	LSM-13999;	;formula	C31H41N3O6
chebi:120732				2-amino-6-[(4-methoxyanilino)methylidene]-7-oxo-4-phenyl-4H-1-benzopyran-3-carbonitrile		GURLTGSBDFSDED-UHFFFAOYSA-N	InChI=1S/C24H19N3O3/c1-29-18-9-7-17(8-10-18)27-14-16-11-19-22(12-21(16)28)30-24(26)20(13-25)23(19)15-5-3-2-4-6-15/h2-12,14,23,27H,26H2,1H3	C24H19N3O3	397.427	COC1=CC=C(C=C1)NC=C2C=C3C(C(=C(OC3=CC2=O)N)C#N)C4=CC=CC=C4		chebi:35618		lincs	LSM-32174;	;formula	C24H19N3O3
chebi:120404				N-methyl-3-(2-nitrophenyl)-N-(thiophen-2-ylmethyl)-2-propenamide		C15H14N2O3S	VDAHEMUQSNIEPG-UHFFFAOYSA-N	302.350	CN(CC1=CC=CS1)C(=O)C=CC2=CC=CC=C2[N+](=O)[O-]	InChI=1S/C15H14N2O3S/c1-16(11-13-6-4-10-21-13)15(18)9-8-12-5-2-3-7-14(12)17(19)20/h2-10H,11H2,1H3				lincs	LSM-31847;	;formula	C15H14N2O3S
chebi:48302				7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene		7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene	C56H56Br2	PPJKLKNFAIAUMU-UHFFFAOYSA-N	7,10-bis-(4-bromo-phenyl)-8,9-bis-(4-octyl-phenyl)-fluoranthen	CCCCCCCCc1ccc(cc1)-c1c(-c2ccc(CCCCCCCC)cc2)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c2c1-c1ccc(Br)cc1)c34	888.85184	InChI=1S/C56H56Br2/c1-3-5-7-9-11-13-17-39-23-27-42(28-24-39)51-52(43-29-25-40(26-30-43)18-14-12-10-8-6-4-2)54(45-33-37-47(58)38-34-45)56-49-22-16-20-41-19-15-21-48(50(41)49)55(56)53(51)44-31-35-46(57)36-32-44/h15-16,19-38H,3-14,17-18H2,1-2H3				patent	WO2006114364;	;formula	C56H56Br2
chebi:127011				(6S,7R,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one		338.444	XPSHGEXNPFHUTP-SVFBPWRDSA-N	C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CNCC(=O)N4[C@H]3CO	InChI=1S/C21H26N2O2/c24-14-19-21(18-12-22-13-20(25)23(18)19)17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h8-11,15,18-19,21-22,24H,1-5,12-14H2/t18-,19+,21-/m1/s1	C21H26N2O2				lincs	LSM-38574;	;formula	C21H26N2O2
chebi:133427				omega-ammonioaldehyde		(CH2)n.C2H6NO	0.0	an omega-aminoaldehyde				formula	(CH2)n.C2H6NO
chebi:5203				Futoquinol		AOZTYYBGNNXAOI-NTEUORMPSA-N	Futoquinol	C21H22O5	354.397	COC1=CC(=O)C(CC=C)=CC1(OC)C(\\C)=C\\c1ccc2OCOc2c1	InChI=1S/C21H22O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-12H,1,6,13H2,2-4H3/b14-9+				cas	28178-92-9;	;kegg	C10574;	;knapsack	C00002604;	;formula	C21H22O5
chebi:97413				N-[(1R,3R,4aR,9aS)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide		C24H32N2O5	C1CCC(C1)NC(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5	428.522	InChI=1S/C24H32N2O5/c27-13-21-23-19(11-17(30-21)12-22(28)25-15-6-1-2-7-15)18-10-16(8-9-20(18)31-23)26-24(29)14-4-3-5-14/h8-10,14-15,17,19,21,23,27H,1-7,11-13H2,(H,25,28)(H,26,29)/t17-,19-,21-,23+/m1/s1	MOMUNQNAFOIKEQ-LHWDRQQYSA-N				lincs	LSM-8792;	;formula	C24H32N2O5
chebi:45302				(5Z)-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione		(5Z)-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione	257.26900	InChI=1S/C12H7N3O2S/c16-11-10(18-12(17)15-11)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-6H,(H,15,16,17)/b10-6-	[H]N1C(=O)S\\C(=C(\\[H])c2c([H])c([H])c3nc([H])c([H])nc3c2[H])C1=O	C12H7N3O2S	SQWZFLMPDUSYGV-POHAHGRESA-N	(5E)-5-(QUINOXALIN-6-YLMETHYLENE)-1,3-THIAZOLIDINE-2,4-DIONE				pdbechem	QYT;	;formula	C12H7N3O2S
chebi:129408				(6R,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		389.266	CS(=O)(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br	InChI=1S/C14H17BrN2O4S/c1-22(20,21)16-6-11-14(9-2-4-10(15)5-3-9)12(8-18)17(11)13(19)7-16/h2-5,11-12,14,18H,6-8H2,1H3/t11-,12-,14+/m0/s1	CWJBQADCDQSGJH-SGMGOOAPSA-N	C14H17BrN2O4S				lincs	LSM-40959;	;formula	C14H17BrN2O4S
chebi:119341				LSM-30790		486.603	C30H34N2O4	QXIWLMKZHSHPSY-VPYPWEPUSA-N	InChI=1S/C30H34N2O4/c1-21-17-32(22(2)19-33)30(35)27-16-10-9-15-26(27)25-14-8-7-13-24(25)20-36-28(21)18-31(3)29(34)23-11-5-4-6-12-23/h4-16,21-22,28,33H,17-20H2,1-3H3/t21-,22-,28-/m0/s1	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=CC=CC=C4)[C@@H](C)CO		chebi:22702		lincs	LSM-30790;	;formula	C30H34N2O4
chebi:87339				lipid A 1-(2-aminoethyl diphosphate)		InChI=1S/C96H184N3O28P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(106)120-80(66-60-54-48-42-35-29-23-17-11-5)74-88(108)124-94-90(99-84(104)73-79(65-59-53-47-41-34-28-22-16-10-4)119-85(105)67-61-55-49-43-36-30-24-18-12-6)95(121-81(75-100)92(94)125-128(110,111)112)117-76-82-91(109)93(123-87(107)72-78(102)64-58-52-46-40-33-27-21-15-9-3)89(96(122-82)126-130(115,116)127-129(113,114)118-70-69-97)98-83(103)71-77(101)63-57-51-45-39-32-26-20-14-8-2/h77-82,89-96,100-102,109H,7-76,97H2,1-6H3,(H,98,103)(H,99,104)(H,113,114)(H,115,116)(H2,110,111,112)/t77-,78-,79-,80-,81-,82-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1	FOCHAVFXCSYXDE-MCJXJNKNSA-N	1921.41270	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(=O)OP(O)(=O)OCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(O)(O)=O	1-O-[{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-6-O-(2-deoxy-2-{[(3R)-3-(dodecanoyloxy)tetradecanoyl]amino}-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-alpha-D-glucopyranose	C96H184N3O28P3		chebi:25051	chebi:87659	chebi:87691		reaxys	20669801;	;formula	C96H184N3O28P3;	;metacyc	Lipid-A-1-2-aminoethyl-PP
chebi:82811				N-stearoylhexadecasphinganine		CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCC	N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]octadecanamide	N-stearoyl-C16-DHS	539.91660	N-stearoylhexadecadihydrosphingosine	Cer(d16:0/18:0)	N-stearoyl-C16-dihydroceramide	N-stearoyl-C16-sphinganine	C34H69NO3	N-octadecanoylhexadecasphinganine	InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-34(38)35-32(31-36)33(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1	LNDIPJDWEYOMHO-JHOUSYSJSA-N		chebi:82881		formula	C34H69NO3
chebi:107445				N-(5-methyl-7-phenyl-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-thiophenecarboxamide		InChI=1S/C17H17N5OS/c1-11-10-13(12-6-3-2-4-7-12)22-17(18-11)20-16(21-22)19-15(23)14-8-5-9-24-14/h2-9,11,13H,10H2,1H3,(H2,18,19,20,21,23)	C17H17N5OS	CC1CC(N2C(=N1)N=C(N2)NC(=O)C3=CC=CS3)C4=CC=CC=C4	CCINCLDHAAVHKZ-UHFFFAOYSA-N	339.417				lincs	LSM-18800;	;formula	C17H17N5OS
chebi:70260				4',3''-di-O-methylapocynin-D		COc1cc(ccc1O)[C@H]1CC(=O)Oc2c3C[C@H](O)[C@H](Oc3cc(O)c12)c1cc(O)c(OC)c(O)c1	InChI=1S/C26H24O10/c1-33-21-7-11(3-4-15(21)27)13-9-22(32)36-25-14-8-19(31)24(35-20(14)10-16(28)23(13)25)12-5-17(29)26(34-2)18(30)6-12/h3-7,10,13,19,24,27-31H,8-9H2,1-2H3/t13-,19+,24-/m1/s1	496.46280	HYDZYHSPOSOKQM-ZXWJAXLNSA-N	C26H24O10				pmid	21080642;	;formula	C26H24O10
chebi:28803		chebi:8672	chebi:26430	chebi:45202		pyridoxine 5'-phosphate		pyridoxyl-5-phosphate	Pyridoxine 5'-phosphate	[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate	pyridoxol 5-phosphate	InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)	C8H12NO6P	pyridoxine 5'-(dihydrogen phosphate)	249.15778	Pyridoxine phosphate	Pyridoxol 5'-phosphate	WHOMFKWHIQZTHY-UHFFFAOYSA-N	Pyridoxine 5-phosphate	PYRIDOXINE-5'-PHOSPHATE	Cc1ncc(COP(O)(O)=O)c(CO)c1O				cas	447-05-2;	;pdbechem	PXP;	;kegg	C00627;	;formula	C8H12NO6P;	;beilstein	233737;	;drugbank	DB02209;	;knapsack	C00007505
chebi:108222				N-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)-sulfanylidenemethyl]-2,4-dimethylbenzamide		342.414	CC1=CC(=C(C=C1)C(=O)NC(=S)NC2=CC3=C(C=C2)OCCO3)C	YMGUVTJMZDLHAP-UHFFFAOYSA-N	InChI=1S/C18H18N2O3S/c1-11-3-5-14(12(2)9-11)17(21)20-18(24)19-13-4-6-15-16(10-13)23-8-7-22-15/h3-6,9-10H,7-8H2,1-2H3,(H2,19,20,21,24)	C18H18N2O3S				lincs	LSM-19599;	;formula	C18H18N2O3S
chebi:130501				[(1S)-2-(cyclopropylmethyl)-1'-[(4-fluorophenyl)methyl]-7-methoxy-9-methyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)CC5=CC=C(C=C5)F)CC6CC6)CO	InChI=1S/C27H32FN3O2/c1-29-23-11-21(33-2)9-10-22(23)25-26(29)24(14-32)31(13-19-3-4-19)17-27(25)15-30(16-27)12-18-5-7-20(28)8-6-18/h5-11,19,24,32H,3-4,12-17H2,1-2H3/t24-/m1/s1	449.561	FXGRRILVHJOMQO-XMMPIXPASA-N	C27H32FN3O2				lincs	LSM-42050;	;formula	C27H32FN3O2
chebi:79559				3-(m-Aminophenyl)-2-(p-methoxyphenyl)acrylonitrile		COc1ccc(cc1)C(\\C#N)=C\\c1cccc(N)c1	RYWLHRBANKUJLH-NTEUORMPSA-N	250.29520	C16H14N2O	InChI=1S/C16H14N2O/c1-19-16-7-5-13(6-8-16)14(11-17)9-12-3-2-4-15(18)10-12/h2-10H,18H2,1H3/b14-9+				cas	5462-59-9;	;kegg	C15039;	;formula	C16H14N2O
chebi:67583				breynceanothanolic acid		C29H40O5	SNCMVKNGLNUISS-GCWSBASFSA-N	468.62490	InChI=1S/C29H40O5/c1-16(2)18-7-9-25(21(30)31)12-13-26-19(20(18)25)8-10-28(33-22(26)32)24(26,6)11-14-27-23(4,5)15-17(3)29(27,28)34-27/h17-20H,1,7-15H2,2-6H3,(H,30,31)/t17-,18-,19+,20+,24-,25-,26+,27+,28+,29-/m0/s1	C[C@H]1CC(C)(C)[C@]23CC[C@]4(C)[C@]5(CC[C@@H]6[C@H]7[C@@H](CC[C@@]7(CC[C@@]46C(=O)O5)C(O)=O)C(C)=C)[C@]12O3	(1S,3aR,5aS,5bS,7aS,10R,10aR,10bR,12aR,12bS)-1,3,3,5a-tetramethyl-15-oxo-10-(prop-1-en-2-yl)dodecahydro-1H,4H-3a,12b-epoxy-12a,5b-(epoxymethano)dicyclopenta[a,i]phenanthrene-7a(8H)-carboxylic acid	5alpha,10alpha-epoxy-9alpha,27alpha-lactone-25(10->2alpha)abeo-A(1)-norlup-20(29)-en-28-oic acid		chebi:37668	chebi:32955	chebi:25384		pmid	21428418;	;formula	C29H40O5;	;reaxys	21553370
chebi:15479		chebi:11629	chebi:12754	chebi:41634	chebi:1214	chebi:19712		isobutyryl-CoA		837.62524	AEWHYWSPVRZHCT-NDZSKPAWSA-N	2-Methylpropanoyl-CoA	InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1	isobutanoyl-CoA	C25H42N7O17P3S	CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}	2-methylpropionyl-CoA	2-Methylpropionyl-CoA	Isobutyryl-CoA		chebi:61905	chebi:25271		wikipedia	Isobutyryl-CoA;	;cas	15621-60-0;	;pdbechem	CO6;	;kegg	C00630;	;hmdb	HMDB01243;	;formula	C25H42N7O17P3S;	;metacyc	ISOBUTYRYL-COA;	;pmid	3756180	17955482	12359132	17304052	8557569;	;reaxys	78216
chebi:65040				UDP-2-acetamido-2-deoxy-alpha-D-glucuronate(3-)		DZOGQXKQLXAPND-HHKCBAECSA-K	618.31340	C17H22N3O18P2	(2S,3S,4R,5R,6R)-5-acetamido-6-({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}phosphinato)oxy]phosphinato}oxy)-3,4-dihydroxytetrahydro-2H-pyran-2-carboxylate	UDP-N-2-acetamido-2-deoxy-alpha-D-glucuronate	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O	InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-3/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1		chebi:58900		formula	C17H22N3O18P2
chebi:70446				deapio-platycodin D		C52H84O24	HCKUIVZXCXTBEH-PSRBGVDOSA-N	1093.20900	[H][C@]1(O[C@@H](C)[C@]([H])(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](O)CO[C@H]1OC(=O)[C@]12CCC(C)(C)C[C@@]1([H])C1=CC[C@]3([H])[C@@]4(C)C[C@H](O)[C@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(CO)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H]2O	InChI=1S/C52H84O24/c1-21-39(73-42-36(65)31(60)25(57)17-69-42)35(64)38(67)43(71-21)74-40-32(61)26(58)18-70-45(40)76-46(68)52-12-11-47(2,3)13-23(52)22-7-8-28-48(4)14-24(56)41(75-44-37(66)34(63)33(62)27(16-53)72-44)51(19-54,20-55)29(48)9-10-49(28,5)50(22,6)15-30(52)59/h7,21,23-45,53-67H,8-20H2,1-6H3/t21-,23-,24-,25+,26-,27+,28+,29+,30+,31-,32-,33+,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-,44-,45-,48+,49+,50+,52+/m0/s1				pmid	20939516;	;formula	C52H84O24
chebi:110432				N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		JUGVVXKOEIJUBH-AHVPVEJESA-N	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C[C@@H]3[C@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	InChI=1S/C27H32N2O5/c1-16(18-5-3-2-4-6-18)28-26(32)14-20-13-22-21-12-19(29-25(31)11-17-7-8-17)9-10-23(21)34-27(22)24(15-30)33-20/h2-6,9-10,12,16-17,20,22,24,27,30H,7-8,11,13-15H2,1H3,(H,28,32)(H,29,31)/t16-,20-,22-,24+,27+/m0/s1	464.554	C27H32N2O5				lincs	LSM-21879;	;formula	C27H32N2O5
chebi:85414				(6S)-5,6,7,8-tetrahydropteroate		4-({[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoate	InChI=1S/C14H16N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,9,16,18H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1/t9-/m0/s1	315.30780	C14H15N6O3	OXIZGFYJYJOABB-VIFPVBQESA-M	(6S)-5,6,7,8-tetrahydropteroate	Nc1nc2NC[C@H](CNc3ccc(cc3)C([O-])=O)Nc2c(=O)[nH]1		chebi:38796		pmid	17416665;	;formula	C14H15N6O3;	;metacyc	CPD-9020
chebi:109227				2-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3H-isoindol-1-one		C1COC2=C(O1)C=CC(=C2)NC3C4=CC=CC=C4C(=O)N3CC5=CC6=C(C=C5)OCO6	416.427	C24H20N2O5	InChI=1S/C24H20N2O5/c27-24-18-4-2-1-3-17(18)23(25-16-6-8-19-22(12-16)29-10-9-28-19)26(24)13-15-5-7-20-21(11-15)31-14-30-20/h1-8,11-12,23,25H,9-10,13-14H2	CAJQOVPEDOVOOP-UHFFFAOYSA-N				lincs	LSM-20624;	;formula	C24H20N2O5
chebi:31165				Acetylkitasamycin		CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\\C=C\\C=C\\[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O[*])[C@H](C)O2)[C@@H]([C@H]1OC(C)=O)N(C)C)OC(C)=O	C41H64NO16R	Acetylkitasamycin				cas	178234-32-7;	;kegg	D01614	C13074;	;formula	C41H64NO16R
chebi:47190				adenosin-5'-yl [(2R,3R,4R,5R)-5-(adenin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate		[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)	JRSFRHPGKHPNEL-XPWFQUROSA-N	756.40746	[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])O[P@](=O)(O[H])O[P@](=O)(O[H])OC([H])([H])[C@@]2([H])O[C@@]([H])(n3c([H])nc4c(nc([H])nc34)N([H])[H])[C@]([H])(OP(=O)(O[H])O[H])[C@]2([H])O[H])[C@@]1([H])O[H])n1c([H])nc2c(nc([H])nc12)N([H])[H]	[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE	C20H27N10O16P3	InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-48(37,38)46-49(39,40)42-2-8-12(32)14(45-47(34,35)36)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-33H,1-2H2,(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)(H2,34,35,36)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1		chebi:47885		pdbechem	A22;	;formula	C20H27N10O16P3
chebi:2939				Avenanthramide A		299.279	Avenanthramide A	QGUMNWHANDITDB-FPYGCLRLSA-N	C16H13NO5	OC(=O)c1cc(O)ccc1NC(=O)\\C=C\\c1ccc(O)cc1	InChI=1S/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-7-6-12(19)9-13(14)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/b8-3+		chebi:24689		cas	108605-70-5;	;kegg	C08472;	;knapsack	C00001527;	;formula	C16H13NO5
chebi:46728				chalcedony		Chalcedon	calcedoine	Chalcedony	Chalzedon	O2Si		chebi:30563		cas	14639-89-5;	;formula	O2Si
chebi:83443				GSL-Bf717		OC[C@H]1O[C@H](OC[C@@H]([*])NC([*])=O)[C@H](O)[C@@H](O)[C@H]1O	249.21790	C9H15NO7R2		chebi:36498		pmid	24439373;	;formula	C9H15NO7R2
chebi:110290				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[oxo(3-pyridinyl)methyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid		C1[C@@H](O[C@@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)O	InChI=1S/C20H20N2O6/c23-10-17-19-15(7-13(27-17)8-18(24)25)14-6-12(3-4-16(14)28-19)22-20(26)11-2-1-5-21-9-11/h1-6,9,13,15,17,19,23H,7-8,10H2,(H,22,26)(H,24,25)/t13-,15-,17-,19+/m1/s1	PXUNXEMZTUASEH-VWMOJTHMSA-N	384.383	C20H20N2O6				lincs	LSM-21739;	;formula	C20H20N2O6
chebi:119291				LSM-30740		489.650	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)CC4CC4)C5=CC=CC=C5N2C)[C@H](C)CO	LKZZFECXVBIFRU-GNMOFYLKSA-N	C30H39N3O3	InChI=1S/C30H39N3O3/c1-20-15-33(21(2)18-34)30(35)29-28(25-11-7-8-12-26(25)32(29)4)24-10-6-5-9-23(24)19-36-27(20)17-31(3)16-22-13-14-22/h5-12,20-22,27,34H,13-19H2,1-4H3/t20-,21-,27+/m1/s1		chebi:46867		lincs	LSM-30740;	;formula	C30H39N3O3
chebi:127544				(6R,7S,8S)-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C26H29N3O4/c1-17(2)27-26(32)28-14-22-25(23(16-30)29(22)24(31)15-28)20-10-6-18(7-11-20)4-5-19-8-12-21(33-3)13-9-19/h6-13,17,22-23,25,30H,14-16H2,1-3H3,(H,27,32)/t22-,23+,25-/m0/s1	447.527	JIIQCTZKSPLLJR-ARNLJNQMSA-N	C26H29N3O4	CC(C)NC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC				lincs	LSM-39102;	;formula	C26H29N3O4
chebi:75724				kaempferol 7-O-glucuronide		Kaempferol 7-glucuronide	O[C@H]1[C@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O)c3=O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O	InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)18-15(26)13(24)12-10(23)5-9(6-11(12)32-18)31-21-17(28)14(25)16(27)19(33-21)20(29)30/h1-6,14,16-17,19,21-23,25-28H,(H,29,30)/t14-,16-,17+,19-,21+/m0/s1	3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronic acid	462.36040	kaempferol 7-O-beta-D-glucoronopyranoside	kaempferol 7-O-beta-D-glucopyranosiduronic acid	C21H18O12	HKMMHEQNCQNUNN-JENRNSKYSA-N		chebi:75720		reaxys	22440864;	;formula	C21H18O12;	;lipid_maps_instance	LMPK12111852
chebi:48765		chebi:29839	chebi:48764		dimethylarsinic acid		OGGXGZAMXPVRFZ-UHFFFAOYSA-N	CACODYLIC ACID	InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)	C2H7AsO2	Kakodylsaeure	C[As](C)(O)=O	dimethylarsinic acid	Me2As(=O)OH	Dimethylarsinate	137.99738	[As(CH3)2O(OH)]				wikipedia	Cacodylic_acid;	;beilstein	1736965;	;pdbechem	CAD;	;kegg	C07308;	;gmelin	130562;	;formula	137.99738	C2H7AsO2;	;cas	75-60-5;	;pmid	21457993	11549254	21342701	11379771	21608259;	;reaxys	1736965
chebi:67069				phosphatidylcholine O-38:2		phosphatidylcholine(O-38:2)	GPCho(O-38:2)	[H][C@@](CO[*])(COP([O-])(=O)OCC[N+](C)(C)C)O[*]	PC O-38:2	799.64545	PC(O-38:2)	C46H90NO7P		chebi:68489		formula	C46H90NO7P
chebi:115069				N,N-diethyl-5-nitro-2-[(2-oxo-3-indolyl)hydrazo]benzenesulfonamide		417.441	YVCSNQGOMUOWQJ-UHFFFAOYSA-N	C18H19N5O5S	CCN(CC)S(=O)(=O)C1=C(C=CC(=C1)[N+](=O)[O-])NNC2=C3C=CC=CC3=NC2=O	InChI=1S/C18H19N5O5S/c1-3-22(4-2)29(27,28)16-11-12(23(25)26)9-10-15(16)20-21-17-13-7-5-6-8-14(13)19-18(17)24/h5-11,20H,3-4H2,1-2H3,(H,19,21,24)		chebi:35358		lincs	LSM-26531;	;formula	C18H19N5O5S
chebi:58228				carbamoyl phosphate(2-)		NC(=O)OP([O-])([O-])=O	139.00400	InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)/p-2	carbamoyl phosphate	CH2NO5P	FFQKYPRQEYGKAF-UHFFFAOYSA-L	carbamoyl phosphate dianion				cas	63082-13-3;	;reaxys	3944499;	;formula	CH2NO5P
chebi:96434				1-[[(4R,5R)-8-(3-hydroxy-3-methylbut-1-ynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea		JAWXPOQCFIAERV-OPYAIIAOSA-N	495.634	CCCNC(=O)N(C)C[C@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C#CC(C)(C)O)[C@H](C)CO)C	C24H37N3O6S	InChI=1S/C24H37N3O6S/c1-7-12-25-23(29)26(6)15-21-17(2)14-27(18(3)16-28)34(31,32)22-9-8-19(13-20(22)33-21)10-11-24(4,5)30/h8-9,13,17-18,21,28,30H,7,12,14-16H2,1-6H3,(H,25,29)/t17-,18-,21+/m1/s1		chebi:35618		lincs	LSM-7813;	;formula	C24H37N3O6S
chebi:3183		chebi:154051		brompheniramine		InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3	3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine	ZDIGNSYAACHWNL-UHFFFAOYSA-N	brompheniraminum	Brompheniramine	brompheniramine	2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine	3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine	[3-(4-Bromo-phenyl)-3-pyridin-2-yl-propyl]-dimethyl-amine	bromfeniramina	319.23900	C16H19BrN2	CN(C)CCC(c1ccc(Br)cc1)c1ccccn1	3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine	1-(p-bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane				wikipedia	Brompheniramine;	;beilstein	217066;	;lincs	LSM-1736;	;kegg	C06857	D07543;	;formula	319.23900	C16H19BrN2;	;patent	US2567245	US2676964;	;cas	86-22-6;	;drugbank	DB00835;	;pmid	2579237	6458703	9526560	2570152
chebi:68141				scorzotomentosin, (rac)-		C16H14O4	InChI=1S/C16H14O4/c1-19-13-4-2-3-11-9-14(20-16(18)15(11)13)10-5-7-12(17)8-6-10/h2-8,14,17H,9H2,1H3	COc1cccc2CC(OC(=O)c12)c1ccc(O)cc1	NDEGOVKGGPNZCS-UHFFFAOYSA-N	270.28000				pmid	21650157;	;formula	C16H14O4
chebi:79514				3beta,21-Dihydroxy-4,4,14-trimethyl-5alpha-pregn-8-en-20-one		C[C@]12CCC3=C(CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)[C@]1(C)CC[C@@H]2C(=O)CO	InChI=1S/C24H38O3/c1-21(2)19-7-6-16-15(22(19,3)11-10-20(21)27)8-12-24(5)17(18(26)14-25)9-13-23(16,24)4/h17,19-20,25,27H,6-14H2,1-5H3/t17-,19+,20+,22-,23+,24-/m1/s1	KUZAKLLYYNJTRA-CEGYNPMNSA-N	374.55670	C24H38O3				kegg	C14991;	;formula	C24H38O3
chebi:105367				2-[4-(dimethylamino)phenyl]azobenzoic acid [2-(1-azepanyl)-2-oxoethyl] ester		FRGCOOWEOHINOH-UHFFFAOYSA-N	CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2C(=O)OCC(=O)N3CCCCCC3	InChI=1S/C23H28N4O3/c1-26(2)19-13-11-18(12-14-19)24-25-21-10-6-5-9-20(21)23(29)30-17-22(28)27-15-7-3-4-8-16-27/h5-6,9-14H,3-4,7-8,15-17H2,1-2H3	408.494	C23H28N4O3				lincs	LSM-16730;	;formula	C23H28N4O3
chebi:86317				2-methyl-3-oxopalmitoyl-CoA		3-keto-2-methylpalmitoyl-CoA	3-keto-2-methylpalmitoyl-coenzyme A	C38H66N7O18P3S	InChI=1S/C38H66N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(46)25(2)37(51)67-20-19-40-28(47)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-31(62-64(52,53)54)30(48)36(61-27)45-24-44-29-33(39)42-23-43-34(29)45/h23-25,27,30-32,36,48-49H,5-22H2,1-4H3,(H,40,47)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/t25?,27-,30-,31-,32+,36-/m1/s1	3-keto-2-methylhexadecanoyl-CoA	WUWKXNAGPVGNAF-PDKNGGRYSA-N	2-methyl-3-oxohexadecanoyl-coenzyme A	2-methyl-3-oxopalmitoyl-coenzyme A	CCCCCCCCCCCCCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-keto-2-methylhexadecanoyl-coenzyme A	2-methyl-3-oxohexadecanoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxohexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}	1033.95300		chebi:33184	chebi:25271	chebi:15489		formula	C38H66N7O18P3S
chebi:117440				2-[(1R,3R,4aR,9aS)-6-[[(cyclohexylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		C1CCC(CC1)NC(=O)NC2=CC3=C(C=C2)O[C@H]4[C@@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CN=CC=C5	OBJFROVCRIKTIC-DFICYWPVSA-N	C27H34N4O5	InChI=1S/C27H34N4O5/c32-16-24-26-22(12-20(35-24)13-25(33)29-15-17-5-4-10-28-14-17)21-11-19(8-9-23(21)36-26)31-27(34)30-18-6-2-1-3-7-18/h4-5,8-11,14,18,20,22,24,26,32H,1-3,6-7,12-13,15-16H2,(H,29,33)(H2,30,31,34)/t20-,22-,24-,26+/m1/s1	494.584				lincs	LSM-28889;	;formula	C27H34N4O5
chebi:27605		chebi:21071	chebi:4227		D-psicose		D-Altrulose	D-ribo-2-Hexulose	D-Allulose	OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO	D-Psicose	D-ribo-2-Ketohexulose	D-erythro-Hexulose	C6H12O6	InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1	D-psicose	D-Pseudofructose	D-Psi	BJHIKXHVCXFQLS-PUFIMZNGSA-N	180.15590	D-ribo-hex-2-ulose		chebi:33951		cas	551-68-8;	;kegg	C06468;	;metacyc	PSICOSE;	;formula	C6H12O6;	;pmid	22224918	18517216
chebi:93952				2-[(2,4,6-trimethylphenyl)sulfonylamino]acetic acid		CC1=CC(=C(C(=C1)C)S(=O)(=O)NCC(=O)O)C	InChI=1S/C11H15NO4S/c1-7-4-8(2)11(9(3)5-7)17(15,16)12-6-10(13)14/h4-5,12H,6H2,1-3H3,(H,13,14)	257.308	C11H15NO4S	DBMAKTHWTJUNHI-UHFFFAOYSA-N		chebi:35358		lincs	LSM-4533;	;formula	C11H15NO4S
chebi:27529		chebi:21996	chebi:7873		P(1),P(2)-bis(5'-adenosyl) triphosphate		756.40710	InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-48(38,39)46-49(40,45-47(35,36)37)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,38,39)(H2,21,23,25)(H2,22,24,26)(H2,35,36,37)/t7-,8-,11-,12-,13-,14-,19-,20-,49?/m1/s1	P(1),P(2)-bis(5'-adenosyl) trihydrogen triphosphate	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(=O)(OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)OP(O)(O)=O)[C@@H](O)[C@H]1O	C20H27N10O16P3	P1,P2-Bis(5'-adenosyl) triphosphate	ARWCWVFBZSAGRB-UWWQKWQGSA-N		chebi:63739		kegg	C04307;	;formula	C20H27N10O16P3
chebi:99919				(2S,3S,4R)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile		LIAUQGYQVCFFMZ-IKGGRYGDSA-N	346.378	C1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2C#N)S(=O)(=O)C3=CC=C(C=C3)F)CO	InChI=1S/C17H15FN2O3S/c18-13-6-8-14(9-7-13)24(22,23)20-15(10-19)17(16(20)11-21)12-4-2-1-3-5-12/h1-9,15-17,21H,11H2/t15-,16+,17+/m1/s1	C17H15FN2O3S				lincs	LSM-11298;	;formula	C17H15FN2O3S
chebi:88410				(E)-Hept-3-ene		98.186	WZHKDGJSXCTSCK-FNORWQNLSA-N	(e)-Hept-3-ene	InChI=1S/C7H14/c1-3-5-7-6-4-2/h5,7H,3-4,6H2,1-2H3/b7-5+	(3E)-hept-3-ene	CC/C(=C(/CCC)\\[H])/[H]	C7H14				hmdb	HMDB61893;	;pmid	18033719	21162008	15863926	17288367	24421258	18177011	7451363	4005889	16933888	17048286;	;formula	C7H14
chebi:116018				4-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		WNEVNPYHFIROBB-LLJLJFOGSA-N	C26H35N3O5	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C	InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-13-20(27-25(30)19-7-10-21(32-5)11-8-19)9-12-22(23)26(31)29(4)15-24(17)33-6/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18-,24+/m0/s1	469.574		chebi:24995		lincs	LSM-27474;	;formula	C26H35N3O5
chebi:122796				N-[(5S,6R,9R)-8-(4-chlorophenyl)sulfonyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=C(C=C4)Cl	InChI=1S/C29H38ClN3O6S/c1-19-16-33(40(36,37)24-12-9-22(30)10-13-24)20(2)18-39-26-15-23(31-28(34)21-7-5-6-8-21)11-14-25(26)29(35)32(3)17-27(19)38-4/h9-15,19-21,27H,5-8,16-18H2,1-4H3,(H,31,34)/t19-,20-,27-/m1/s1	JCMHFEDFJVIEET-SEXOINJZSA-N	C29H38ClN3O6S	592.149		chebi:24995		lincs	LSM-34239;	;formula	C29H38ClN3O6S
chebi:65512				brartemicin		UZVUYEBJQAEAGM-SHSJKSAASA-N	642.55940	C28H34O17	InChI=1S/C28H34O17/c1-9-3-11(29)5-13(31)17(9)25(39)41-7-15-19(33)21(35)23(37)27(43-15)45-28-24(38)22(36)20(34)16(44-28)8-42-26(40)18-10(2)4-12(30)6-14(18)32/h3-6,15-16,19-24,27-38H,7-8H2,1-2H3/t15-,16-,19-,20-,21+,22+,23-,24-,27-,28-/m1/s1	6-O-(2,4-dihydroxy-6-methylbenzoyl)-alpha-D-glucopyranosyl 6-O-(2,4-dihydroxy-6-methylbenzoyl)-alpha-D-glucopyranoside	[H][C@@]1(O[C@H](COC(=O)c2c(C)cc(O)cc2O)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1O[C@H](COC(=O)c2c(C)cc(O)cc2O)[C@@H](O)[C@H](O)[C@H]1O		chebi:36054		patent	CN101914118;	;pmid	19358565;	;formula	C28H34O17;	;reaxys	19718339
chebi:70588				Pulicatin E		InChI=1S/C11H10N2O2S/c1-6-9(10(12)15)13-11(16-6)7-4-2-3-5-8(7)14/h2-5,14H,1H3,(H2,12,15)	Cc1sc(nc1C(N)=O)-c1ccccc1O	2-(2-Hydroxyphenyl)-5-methyl-1,3-thiazole-4-carboxamide	234.27400	C11H10N2O2S	GTAOOSULSMGNGC-UHFFFAOYSA-N				chemspider	27022742;	;pmid	21028889;	;formula	C11H10N2O2S
chebi:133077				1-linoleoyl-sn-glycero-3-phospho-D-myo-inositol		GPI(18:2)	1-linoleoyl-GPI	1-linoleoyl-GPI (18:2)	O(C(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)C[C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)O	SAHCQBPGXQFTRA-MUTGBQBKSA-N	GPI(18:2/0:0)	PI(18:2/0:0)	C27H49O12P	PI(18:2(9Z,12Z)/0:0)	LPI(18:2(9Z,12Z)/0:0)	1-[(9Z,12Z)-octadecadienoyl]-sn-glycero-3-phospho-D-myo-inositol	1-(9Z,12Z-octadecadienoyl)-glycero-3-phospho-(1'-myo-inositol)	(2R)-2-hydroxy-3-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate	InChI=1S/C27H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h6-7,9-10,20,22-28,30-34H,2-5,8,11-19H2,1H3,(H,35,36)/b7-6-,10-9-/t20-,22-,23-,24+,25-,26-,27-/m1/s1	596.646		chebi:64930		formula	C27H49O12P;	;lipid_maps_instance	LMGP06050010
chebi:107933				4-(1,3-dioxo-2-isoindolyl)-N-(4-methyl-2-pyrimidinyl)benzenesulfonamide		CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N3C(=O)C4=CC=CC=C4C3=O	InChI=1S/C19H14N4O4S/c1-12-10-11-20-19(21-12)22-28(26,27)14-8-6-13(7-9-14)23-17(24)15-4-2-3-5-16(15)18(23)25/h2-11H,1H3,(H,20,21,22)	C19H14N4O4S	RJHYQEYXCXPTJR-UHFFFAOYSA-N	394.406		chebi:82851		lincs	LSM-19310;	;formula	C19H14N4O4S
chebi:4460				devazepide		N-[(3S)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide	MK-329	InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1	C25H20N4O2	CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc12	L 364718	devazepide	NFHRQQKPEBFUJK-HSZRJFAPSA-N	408.45190	devazepidum	3(S)-(-)-1,3-Dihydro-3-(2-indolecarbonylamino)-1-methyl-5-phenyl-2H-(1,4)benzodiazepin-2-one	(S)-N-(2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)indole-2-carboxamide	devazepida		chebi:46921		wikipedia	Devazepide;	;lincs	LSM-2674;	;kegg	C11710	D02693;	;formula	C25H20N4O2;	;cas	103420-77-5;	;patent	US5153191	US4820834	US5428031	US2003139396	US2003153592;	;reaxys	5156082;	;pmid	19407653	23597562
chebi:105753				2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]acetic acid		C10H11BrO5	COC1=C(C(=CC(=C1)CO)Br)OCC(=O)O	291.095	VJXXDNCSRIIQSG-UHFFFAOYSA-N	InChI=1S/C10H11BrO5/c1-15-8-3-6(4-12)2-7(11)10(8)16-5-9(13)14/h2-3,12H,4-5H2,1H3,(H,13,14)		chebi:25384		lincs	LSM-17115;	;formula	C10H11BrO5
chebi:26119				phytoene		[H]C(=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C	YVLPJIGOMTXXLP-UHFFFAOYSA-N	544.93620	InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3	C40H64	2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene				formula	C40H64
chebi:83651				1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosenoylsphingosine(1-)		C24:1 Sulfatide(1-)	889.2933	1-(3-O-sulfogalactosyl) ceramide (d18:1/24:1)(1-)	C48H90NO11S	1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosenoylsphing-4-enine	CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC([*])=O		chebi:75956		formula	C48H90NO11S
chebi:30590				disilicon		Silicon dimer	56.17100	NTQGILPNLZZOJH-UHFFFAOYSA-N	InChI=1S/Si2/c1-2	Si2	[Si]#[Si]	disilicon				cas	12597-35-2;	;gmelin	351;	;formula	Si2
chebi:49164		chebi:10020	chebi:49157		(6S,9R)-vomifoliol		(6S,9R)-vomifoliol	Blumenol A	(4S)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one	C13H20O3	InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1	C[C@@H](O)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C	KPQMCAKZRXOZLB-KOIHBYQTSA-N	Vomifoliol	224.29610	(6S,9R)-6-Hydroxy-3-oxo-alpha-ionol	(6S,9R)-6-hydroxy-3-oxo-alpha-ionol	(4S)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one		chebi:49156		cas	23526-45-6;	;kegg	C01760;	;formula	224.29610	C13H20O3;	;beilstein	1877674;	;reaxys	1877674;	;pmid	22364828	19336938;	;knapsack	C00029834;	;metacyc	--6-HYDROXY-3-OXO-ALPHA-IONOL
chebi:34262				1,3-benzothiazole-2-sulfonamide		2-Benzothiazolesulfonamide	SDYMYAFSQACTQP-UHFFFAOYSA-N	InChI=1S/C7H6N2O2S2/c8-13(10,11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H2,8,10,11)	NS(=O)(=O)c1nc2ccccc2s1	214.267	C7H6N2O2S2		chebi:35358		cas	433-17-0;	;kegg	C14181;	;formula	C7H6N2O2S2
chebi:130602				1-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea		InChI=1S/C21H34N4O4/c1-13(2)22-21(28)23-17-9-7-8-16-19(17)29-18(11-24(5)6)14(3)10-25(20(16)27)15(4)12-26/h7-9,13-15,18,26H,10-12H2,1-6H3,(H2,22,23,28)/t14-,15-,18+/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC(C)C)O[C@@H]1CN(C)C)[C@@H](C)CO	C21H34N4O4	IJQLDHZDAZBKMH-RLFYNMQTSA-N	406.520		chebi:35618		lincs	LSM-42151;	;formula	C21H34N4O4
chebi:70635				(7S,14S)-(-)-7-Methyl-10-O-demethylxylopinine		356.43540	[H][C@@]12Cc3cc(OC)c(O)cc3C[N@+]1(C)CCc1cc(OC)c(OC)cc21	C21H26NO4	RSXDOESUHFUNSO-JTSKRJEESA-O	InChI=1S/C21H25NO4/c1-22-6-5-13-9-20(25-3)21(26-4)11-16(13)17(22)7-14-10-19(24-2)18(23)8-15(14)12-22/h8-11,17H,5-7,12H2,1-4H3/p+1/t17-,22-/m0/s1	(-)-(7S,13aS)-2,3,11-trimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-10-ol				formula	C21H26NO4
chebi:77929				decan-2-one		ZAJNGDIORYACQU-UHFFFAOYSA-N	InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3	Methyl n-octyl ketone	CCCCCCCCC(C)=O	n-C8H17COCH3	Methyl octyl ketone	2-Decanone	Octyl methyl ketone	C10H20O	decan-2-one	156.26520		chebi:51867		beilstein	1747463;	;hmdb	HMDB31409;	;formula	C10H20O;	;cas	693-54-9;	;pmid	9378091	23543864;	;reaxys	1747463
chebi:81319				3-Methoxytyramine-betaxanthin		360.36120	COc1cc(CC\\N=C/C=C2C[C@H](NC(=C\\2)C(O)=O)C(O)=O)ccc1O	InChI=1S/C18H20N2O6/c1-26-16-10-11(2-3-15(16)21)4-6-19-7-5-12-8-13(17(22)23)20-14(9-12)18(24)25/h2-3,5,7-8,10,14,20-21H,4,6,9H2,1H3,(H,22,23)(H,24,25)/b12-5-,19-7-/t14-/m0/s1	C18H20N2O6	SBHOSQZNRDXQAX-WSESCXGKSA-N				kegg	C17754;	;formula	C18H20N2O6
chebi:93503				N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-methylcarbamic acid tert-butyl ester		340.441	InChI=1S/C19H20N2O2S/c1-19(2,3)23-18(22)21(4)14-11-9-13(10-12-14)17-20-15-7-5-6-8-16(15)24-17/h5-12H,1-4H3	SRIFDKFDKKNYFZ-UHFFFAOYSA-N	C19H20N2O2S	CC(C)(C)OC(=O)N(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3S2		chebi:23003		lincs	LSM-3925;	;formula	C19H20N2O2S
chebi:72557				Ins-1-P-Cer(d20:0/22:0)(1-)		(2S,3R)-2-(docosanoylamino)-3-hydroxyicosyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate	InChI=1S/C48H96NO11P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-42(51)49-40(39-59-61(57,58)60-48-46(55)44(53)43(52)45(54)47(48)56)41(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h40-41,43-48,50,52-56H,3-39H2,1-2H3,(H,49,51)(H,57,58)/p-1/t40-,41+,43-,44-,45+,46+,47+,48-/m0/s1	IPC-A 20:0/22:0	C48H95NO11P	inositol-P-ceramide-A (20:0/22:0)	893.24230	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC	LBXHERMJNLUPOE-LOTZUYGHSA-M		chebi:75480	chebi:72460		formula	C48H95NO11P
chebi:122686				N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		477.598	C19H31N3O7S2	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C	InChI=1S/C19H31N3O7S2/c1-13-10-22(31(6,26)27)14(2)12-29-17-9-15(20-30(5,24)25)7-8-16(17)19(23)21(3)11-18(13)28-4/h7-9,13-14,18,20H,10-12H2,1-6H3/t13-,14+,18-/m0/s1	JZZOEAQFGXAXSL-IYOUNJFTSA-N		chebi:24995		lincs	LSM-34129;	;formula	C19H31N3O7S2
chebi:86859				lignin cw compound-3045		InChI=1S/C11H14O3/c1-13-9-6-7-4-3-5-8(7)11(14-2)10(9)12/h6,12H,3-5H2,1-2H3	COC=1C=C2CCCC2=C(C1O)OC	194.09429430799997	YKNJDWGZXCGTEC-UHFFFAOYSA-N	C11H14O3				formula	C11H14O3
chebi:117135				1-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine		InChI=1S/C18H18FN3O4/c19-14-3-1-2-4-15(14)21-7-5-20(6-8-21)11-13-9-17-18(26-12-25-17)10-16(13)22(23)24/h1-4,9-10H,5-8,11-12H2	C18H18FN3O4	C1CN(CCN1CC2=CC3=C(C=C2[N+](=O)[O-])OCO3)C4=CC=CC=C4F	359.352	NWLSYTXOZRHQNV-UHFFFAOYSA-N				lincs	LSM-28584;	;formula	C18H18FN3O4
chebi:64534				terrequinone A		CC(C)=CCC1=C(C(=O)C(O)=C(C1=O)c1c([nH]c2ccccc12)C(C)(C)C=C)c1c[nH]c2ccccc12	2-hydroxy-6-(1H-indol-3-yl)-5-(3-methylbut-2-en-1-yl)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-1,4-benzoquinone	InChI=1S/C32H30N2O3/c1-6-32(4,5)31-26(20-12-8-10-14-24(20)34-31)27-28(35)21(16-15-18(2)3)25(29(36)30(27)37)22-17-33-23-13-9-7-11-19(22)23/h6-15,17,33-34,37H,1,16H2,2-5H3	C32H30N2O3	490.59220	HBMHEGGZNWXZRA-UHFFFAOYSA-N		chebi:67273		patent	US2009011476;	;pmid	17291795	20132440	17704773	22468035	22083274	16426969	18378656	20219692	15620238	18029206;	;formula	C32H30N2O3;	;reaxys	11308811
chebi:124148				1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-10-[(4-methylphenyl)sulfonylamino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-phenylurea		580.697	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H]1CN(C)C(=O)NC4=CC=CC=C4)[C@H](C)CO	C30H36N4O6S	InChI=1S/C30H36N4O6S/c1-20-13-15-24(16-14-20)41(38,39)32-26-12-8-11-25-28(26)40-27(21(2)17-34(29(25)36)22(3)19-35)18-33(4)30(37)31-23-9-6-5-7-10-23/h5-16,21-22,27,32,35H,17-19H2,1-4H3,(H,31,37)/t21-,22+,27+/m0/s1	IAQUYCHTUWTPPM-OREGWCPLSA-N		chebi:35358		lincs	LSM-35590;	;formula	C30H36N4O6S
chebi:89010				DG(20:0/18:3(9Z,12Z,15Z)/0:0)		InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,39,42H,3-5,7,9-11,13,15-17,19-20,22-38H2,1-2H3/b8-6-,14-12-,21-18-/t39-/m0/s1	(2S)-3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl icosanoate	Diacylglycerol(20:0/18:3w3)	Diacylglycerol(20:0/18:3)	DG(20:0/18:3n3)	DAG(20:0/18:3)	Diacylglycerol(20:0/18:3n3)	Diacylglycerol	Diglyceride	647.025	C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O)[H])O	C41H74O5	BDSNRRJXONQNIJ-CVALLSOGSA-N	DG(20:0/18:3w3)	DAG(38:3)	DAG(20:0/18:3w3)	Diacylglycerol(38:3)	1-Arachidonyl-2-a-linolenoyl-sn-glycerol	DAG(20:0/18:3n3)	DG(20:0/18:3)	DG(38:3)	1-Arachidonyl-2-alpha-linolenoyl-sn-glycerol		chebi:18035		hmdb	HMDB07366;	;pmid	20671299;	;formula	C41H74O5
chebi:120561				N-[[3-[[4-(4-fluorophenyl)-1-piperazinyl]methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxy-3-methoxybenzamide		HBEFWJNIFKXCNE-UHFFFAOYSA-N	InChI=1S/C27H29FN4O4/c1-35-25-10-3-19(17-29-30-27(34)20-4-9-24(33)26(16-20)36-2)15-21(25)18-31-11-13-32(14-12-31)23-7-5-22(28)6-8-23/h3-10,15-17,33H,11-14,18H2,1-2H3,(H,30,34)	492.543	C27H29FN4O4	COC1=C(C=C(C=C1)C=NNC(=O)C2=CC(=C(C=C2)O)OC)CN3CCN(CC3)C4=CC=C(C=C4)F				lincs	LSM-32004;	;formula	C27H29FN4O4
chebi:101668				LSM-13031		XYLRKRISJMFHFX-FEHPBONCSA-N	C25H35N3O6	C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC	InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20+,21-,22+/m1/s1	473.563		chebi:24995		lincs	LSM-13031;	;formula	C25H35N3O6
chebi:50592				2H-silole		C1C=CC=[SiH]1	OZRYRWSHYJJFDJ-UHFFFAOYSA-N	InChI=1S/C4H6Si/c1-2-4-5-3-1/h1-3,5H,4H2	2H-silole	82.17594	C4H6Si		chebi:50587		beilstein	6796898;	;formula	C4H6Si
chebi:96944				(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		430.545	InChI=1S/C22H34N6O3/c1-17-11-28(18(2)15-29)22(30)5-4-10-27-13-20(24-25-27)16-31-21(17)14-26(3)12-19-6-8-23-9-7-19/h6-9,13,17-18,21,29H,4-5,10-12,14-16H2,1-3H3/t17-,18-,21-/m0/s1	C22H34N6O3	QXBLKCOAOVMUQM-WFXMLNOXSA-N	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=NC=C3)N=N2)[C@@H](C)CO		chebi:24995		lincs	LSM-8323;	;formula	C22H34N6O3
chebi:91045				phosphatidylinositol 37:4(1-)		phosphatidylinositol 37:4	PI 37:4	[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(*)=O)OC(*)=O)(=O)[O-])O	C46H80O13P	871.533658	PI(37:4)	phosphatidylinositol(37:4)		chebi:57880		formula	C46H80O13P
chebi:63319				D-erythritol 1-phosphate		InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+/m1/s1	202.09970	D-erythritol 1-(dihydrogen phosphate)	(2S,3R)-2,3,4-trihydroxybutyl dihydrogen phosphate	D-erythro-tetritol 1-phosphate	OC[C@@H](O)[C@@H](O)COP(O)(O)=O	QRDCEYBRRFPBMZ-DMTCNVIQSA-N	L-erythritol 4-phosphate	C4H11O7P				pmid	163226;	;formula	C4H11O7P;	;reaxys	1725683
chebi:47162				N-[(1S)-1-\{[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]carbamoyl\}-2-methylpropyl]-2-(3-chlorophenyl)-2-oxoacetamide		507.00652	C22H27ClN6O4S	N-[(1S)-1-{[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]carbamoyl}-2-methylpropyl]-2-(3-chlorophenyl)-2-oxoacetamide	InChI=1S/C22H27ClN6O4S/c1-12(2)16(29-20(33)17(30)13-5-3-6-14(23)11-13)19(32)28-15(7-4-8-27-22(24)25)18(31)21-26-9-10-34-21/h3,5-6,9-12,15-16H,4,7-8H2,1-2H3,(H,28,32)(H,29,33)(H4,24,25,27)/t15-,16-/m0/s1	NZMZDRVEUJTADA-HOTGVXAUSA-N	[H]\\N=C(/N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(=O)c1c([H])c([H])c([H])c(Cl)c1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)c1nc([H])c([H])s1	2-[2-(3-CHLORO-PHENYL)-2-HYDROXY-ACETYLAMINO]-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-3-METHYL-BUTYRAMIDE				pdbechem	716;	;formula	C22H27ClN6O4S
chebi:37839				heterocyclyl sulfate		heterocyclyl sulfates		chebi:25704	chebi:26819		
chebi:4777				Elymoclavine		CN1CC(CO)=C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13	DAVNRFCJMIONPO-UKRRQHHQSA-N	Dihydrolysergol	254.328	C16H18N2O	InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/t13-,15-/m1/s1	Elymoclavine				cas	548-43-6;	;kegg	C06068;	;knapsack	C00001717;	;formula	C16H18N2O
chebi:95930				1-[[(2R,3R)-8-(2-cyclopropylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea		442.552	InChI=1S/C24H34N4O4/c1-15(2)26-24(31)27(5)13-21-16(3)12-28(17(4)14-29)23(30)20-10-19(9-8-18-6-7-18)11-25-22(20)32-21/h10-11,15-18,21,29H,6-7,12-14H2,1-5H3,(H,26,31)/t16-,17+,21+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CC3)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO	MNKHAAOLWRLKCW-WWMYMODYSA-N	C24H34N4O4		chebi:35618		lincs	LSM-7309;	;formula	C24H34N4O4
chebi:109938				(2R)-2-[(4R,5S)-4-methyl-5-[[methyl-(phenylmethyl)amino]methyl]-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		ADEWQMCOYJIEMS-XLGIIRLISA-N	484.653	CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)CC3=CC=CC=C3)C)[C@H](C)CO	InChI=1S/C27H36N2O4S/c1-5-6-8-11-23-14-15-27-25(16-23)33-26(19-28(4)18-24-12-9-7-10-13-24)21(2)17-29(22(3)20-30)34(27,31)32/h7,9-10,12-16,21-22,26,30H,5-6,17-20H2,1-4H3/t21-,22-,26-/m1/s1	C27H36N2O4S				lincs	LSM-21365;	;formula	C27H36N2O4S
chebi:16155		chebi:11361	chebi:809	chebi:19189	chebi:11351		myo-inositol 1,3,4,6-tetrakisphosphate		Inositol-1,3,4,6-tetrakisphosphate	myo-inositol 1,3,4,6-tetrakis(dihydrogen phosphate)	1D-myo-Inositol 1,3,4,6-tetrakisphosphate	D-myo-Inositol 1,3,4,6-tetrakisphosphate	O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O	500.07548	InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4+,5-,6+	myo-Inositol-1,3,4,6-tetrakisphosphate	Inositol-1,3,4,6-tetraphosphate	Inositol 1,3,4,6-tetrakisphosphate	ZAWIXNGTTZTBKV-JMVOWJSSSA-N	Ins-1,3,4,6-P4	C6H16O18P4		chebi:25449		cas	110298-84-5;	;beilstein	6992533;	;pdbechem	I4P;	;kegg	C04477;	;formula	C6H16O18P4
chebi:97553				methyl 2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(3,3,3-trifluoropropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]acetate		InChI=1S/C15H24F3NO5/c1-22-14(21)6-11-2-3-12-13(24-11)9-23-8-10(20)7-19(12)5-4-15(16,17)18/h10-13,20H,2-9H2,1H3/t10-,11+,12+,13-/m1/s1	C15H24F3NO5	NGKDTDLAKVOKMV-MROQNXINSA-N	355.351	COC(=O)C[C@@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2CCC(F)(F)F)O				lincs	LSM-8932;	;formula	C15H24F3NO5
chebi:98327				LSM-9706		C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)C4=C(ON=C4C)C)C5=CC=CC=C5N2C)[C@@H](C)CO	C32H38N4O5	InChI=1S/C32H38N4O5/c1-19-15-36(20(2)17-37)32(39)30-29(25-13-9-10-14-26(25)35(30)6)24-12-8-7-11-23(24)18-40-27(19)16-34(5)31(38)28-21(3)33-41-22(28)4/h7-14,19-20,27,37H,15-18H2,1-6H3/t19-,20+,27+/m1/s1	LBGXIXNVJUEMSO-JVAFGIKQSA-N	558.669		chebi:46867		lincs	LSM-9706;	;formula	C32H38N4O5
chebi:98581				N-[(2R,3R,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-piperidin-1-ylpropanamide		InChI=1S/C28H43N3O4/c32-21-26-25(29-27(33)13-16-30-14-5-2-6-15-30)10-9-24(35-26)20-28(34)31-17-11-23(12-18-31)19-22-7-3-1-4-8-22/h1,3-4,7-8,23-26,32H,2,5-6,9-21H2,(H,29,33)/t24-,25+,26-/m0/s1	HBACCIGQRKGJSE-NXCFDTQHSA-N	C28H43N3O4	C1CCN(CC1)CCC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	485.660				lincs	LSM-9960;	;formula	C28H43N3O4
chebi:108018				1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-piperidinecarboxylic acid [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] ester		562.945	C23H22ClF3N2O7S	QDQPCHOOCBJMEL-UHFFFAOYSA-N	InChI=1S/C23H22ClF3N2O7S/c24-17-3-1-15(23(25,26)27)11-18(17)28-21(30)13-36-22(31)14-5-7-29(8-6-14)37(32,33)16-2-4-19-20(12-16)35-10-9-34-19/h1-4,11-12,14H,5-10,13H2,(H,28,30)	C1CN(CCC1C(=O)OCC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)S(=O)(=O)C3=CC4=C(C=C3)OCCO4				lincs	LSM-19395;	;formula	C23H22ClF3N2O7S
chebi:90137				6-bromo-2-naphthyl beta-D-galactoside		385.207	6-Bromo-2-naphthyl-beta-galactopyranoside	6-Bromo-2-naphthyl beta-D-galactopyranoside	6-bromonaphthalen-2-yl beta-D-galactopyranoside	[C@@H]1([C@@H]([C@@H](O)[C@H]([C@H](O1)CO)O)O)OC=2C=CC=3C=C(C=CC3C2)Br	C16H17BrO6	InChI=1S/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2/t12-,13+,14+,15-,16-/m1/s1	NLRXQZJJCPRATR-LYYZXLFJSA-N		chebi:28034		cas	15572-30-2;	;reaxys	92987;	;formula	C16H17BrO6;	;pmid	2116694
chebi:130267				[(2R,3S,4S)-4-[(cyclobutylmethylamino)methyl]-1-(cyclopropylmethyl)-3-phenyl-2-azetidinyl]methanol		AUUWENATWORZMB-AABGKKOBSA-N	C1CC(C1)CNC[C@@H]2[C@@H]([C@@H](N2CC3CC3)CO)C4=CC=CC=C4	InChI=1S/C20H30N2O/c23-14-19-20(17-7-2-1-3-8-17)18(22(19)13-16-9-10-16)12-21-11-15-5-4-6-15/h1-3,7-8,15-16,18-21,23H,4-6,9-14H2/t18-,19+,20+/m1/s1	314.466	C20H30N2O				lincs	LSM-41816;	;formula	C20H30N2O
chebi:9085				Selagine		242.317	InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-5,8,10H,6-7,16H2,1-2H3,(H,17,18)/b11-3-/t10-,15+/m0/s1	C\\C=C1\\[C@H]2CC(C)=C[C@]1(N)c1ccc(=O)[nH]c1C2	C15H18N2O	APLHEOBEIBHCHW-SEQYCRGISA-N	Selagine				cas	116-28-9;	;kegg	C09897;	;knapsack	C00001956;	;formula	C15H18N2O
chebi:29705				Valnemulin		CC(C)C(N)C(=O)NCC(C)(C)SCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)C(C)CC3	564.822	InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19?,20-,22+,24?,25-,26-,29+,30-,31-/m0/s1	Valnemulin	LLYYNOVSVPBRGV-NFQTWZMKSA-N	C31H52N2O5S		chebi:33308	chebi:3992		cas	101312-92-9;	;kegg	C12066	D08665;	;formula	C31H52N2O5S
chebi:124778				N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		OPYKWGJVQMREOT-GGJMMHKRSA-N	InChI=1S/C30H34ClN3O6S/c1-20-17-34(21(2)19-35)30(37)26-16-24(32-29(36)15-22-7-5-4-6-8-22)11-14-27(26)40-28(20)18-33(3)41(38,39)25-12-9-23(31)10-13-25/h4-14,16,20-21,28,35H,15,17-19H2,1-3H3,(H,32,36)/t20-,21+,28+/m1/s1	600.128	C30H34ClN3O6S	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@@H](C)CO		chebi:35358		lincs	LSM-36220;	;formula	C30H34ClN3O6S
chebi:99559				LSM-10938		C1CC1CNC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CC=CC=C5F)[C@@H]2N3CC6=CN=CC=C6)CO	488.554	PGXATXJTQODNDY-AFQFEXIYSA-N	InChI=1S/C28H29FN4O3/c29-22-6-2-1-5-19(22)20-9-10-23-26-25(27(35)31-13-17-7-8-17)21(16-34)24(15-33(23)28(20)36)32(26)14-18-4-3-11-30-12-18/h1-6,9-12,17,21,24-26,34H,7-8,13-16H2,(H,31,35)/t21-,24-,25+,26+/m1/s1	C28H29FN4O3				lincs	LSM-10938;	;formula	C28H29FN4O3
chebi:113065				4-cinnamylidene-2-(2-phenylethenyl)-5-oxazolone		301.339	InChI=1S/C20H15NO2/c22-20-18(13-7-12-16-8-3-1-4-9-16)21-19(23-20)15-14-17-10-5-2-6-11-17/h1-15H	C1=CC=C(C=C1)C=CC=C2C(=O)OC(=N2)C=CC3=CC=CC=C3	C20H15NO2	CQLPNSSOUAVJOB-UHFFFAOYSA-N				lincs	LSM-24475;	;formula	C20H15NO2
chebi:61722				2-pentenal		DTCCTIQRPGSLPT-UHFFFAOYSA-N	pent-2-enal	beta-Aethyl-acrolein	InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3	84.11640	C5H8O	3-ethylprop-2-enal	3-ethyl-2-propenal	3-ethylacrolein	gamma-methylcrotonaldehyde	Propylidenacetaldehyd	[H]C(=O)C([H])=C([H])CC		chebi:51688	chebi:61870		cas	764-39-6;	;pmid	20736172;	;formula	C5H8O;	;reaxys	1735648
chebi:90490				phosphatidylserine (18:0/20:4)		PS(18:0/20:4)	C44H78NO10P	phosphatidylserine 18:0/20:4	812.066	C(C(COP(=O)(OC[C@@H](C(=O)O)N)O)OC(=O)*)OC(=O)*	PS 18:0/20:4		chebi:18303		formula	C44H78NO10P
chebi:27848		chebi:10294	chebi:22426		alpha-L-rhamnoside		alpha-L-rhamnosides	alpha-L-Rhamnoside	163.14850	C[C@@H]1O[C@@H](O[*])[C@H](O)[C@H](O)[C@H]1O	6-deoxy-alpha-L-mannopyranoside	C6H11O5R				kegg	C02757;	;formula	C6H11O5R
chebi:61563				farnesyl triphosphate(4-)		C15H25O10P3	InChI=1S/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/p-4/b14-9+,15-11+	QIOOKVHMPPJVHS-YFVJMOTDSA-J	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O	(2E,6E)-farnesyl triphosphate	(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl triphosphate	farnesyl triphosphate tetraanion	458.27430				metacyc	CPD-491;	;formula	C15H25O10P3
chebi:48537				malonamide				chebi:35779		
chebi:111199				N-(3,4-dimethyl-2-sulfanylidene-5-thiazolyl)carbamic acid 2-[(2,5-dimethylphenyl)sulfonylamino]ethyl ester		C16H21N3O4S3	InChI=1S/C16H21N3O4S3/c1-10-5-6-11(2)13(9-10)26(21,22)17-7-8-23-15(20)18-14-12(3)19(4)16(24)25-14/h5-6,9,17H,7-8H2,1-4H3,(H,18,20)	415.555	CC1=CC(=C(C=C1)C)S(=O)(=O)NCCOC(=O)NC2=C(N(C(=S)S2)C)C	WYGAGHAVIDWXPU-UHFFFAOYSA-N		chebi:35358		lincs	LSM-22655;	;formula	C16H21N3O4S3
chebi:51903				calcein		oftasceinum	InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)	oftasceina	622.53312	2,2',2'',2'''-[(3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2',7'-diyl)bis(methylenenitrilo)]tetraacetic acid	oftasceine	DEGAKNSWVGKMLS-UHFFFAOYSA-N	N,N'-(3',6'-Dihydroxyspiro(phthalid-3,9'-xanthen)-2',7'-diyldimethyl)bis(iminodiessigsaeure)	2',7'-Bis((bis(carboxymethyl)amino)methyl)fluorescein	OC(=O)CN(CC(O)=O)Cc1cc2c(Oc3cc(O)c(CN(CC(O)=O)CC(O)=O)cc3C22OC(=O)c3ccccc23)cc1O	C30H26N2O13	2,7-Bis(N,N-bis(carboxymethyl)aminomethylene)fluorescein				cas	1461-15-0;	;formula	C30H26N2O13
chebi:128321				[(1S)-1'-(cyclopentylmethyl)-7-methoxy-9-methyl-2-(2-thiazolylmethyl)-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		UGBPHJATYLNCTN-XMMPIXPASA-N	InChI=1S/C28H38N4O2S/c1-30-23-15-21(34-2)7-8-22(23)26-27(30)24(18-33)32(17-25-29-11-14-35-25)19-28(26)9-12-31(13-10-28)16-20-5-3-4-6-20/h7-8,11,14-15,20,24,33H,3-6,9-10,12-13,16-19H2,1-2H3/t24-/m1/s1	C28H38N4O2S	494.694	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CCN(CC4)CC5CCCC5)CC6=NC=CS6)CO				lincs	LSM-39876;	;formula	C28H38N4O2S
chebi:78634				fatty alcohol 15:1		pentadecen-1-ol	226.3981	Fatty alcohol 15:1	O[*]	C15H30O		chebi:24026		formula	C15H30O
chebi:72668				(+)-phytocassane C		C20H30O3	YQESGDRIAQDEQE-KETKXCOSSA-N	(1R,4aS,4bS,5R,7S,8aS,10aS)-5,7-dihydroxy-1,4b,8,8-tetramethyl-2-vinyl-4a,4b,5,6,7,8,8a,9,10,10a-decahydrophenanthren-4(1H)-one	InChI=1S/C20H30O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15-18,22-23H,1,7-8,10H2,2-5H3/t11-,13-,15-,16-,17+,18+,20+/m0/s1	318.45040	phytocassane C	(1R,4aS,4bS,5R,7S,8aS,10aS)-5,7-dihydroxy-2-ethenyl-1,4b,8,8-tetramethyl-4a,4b,5,6,7,8,8a,9,10,10a-decahydrophenanthren-4(1H)-one	[H][C@@]12CC[C@@]3([H])C(C)(C)[C@@H](O)C[C@@H](O)[C@]3(C)[C@@]1([H])C(=O)C=C(C=C)[C@@H]2C		chebi:35681	chebi:51689		cas	166547-23-5;	;hmdb	HMDB41058;	;formula	C20H30O3
chebi:89681				PC(18:0/P-18:1(11Z))		Phosphatidylcholine(36:1)	PC(18:0/18:1n7)	GPCho(18:0/18:1w7)	GPCho(18:0/18:1)	GPCho(18:0/18:1n7)	Phosphatidylcholine(18:0/18:1w7)	InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16,18,36,39,43H,6-15,17,19-35,37-38,40-42H2,1-5H3/b18-16-,39-36-	JREOXIRIVLLXMO-MWNCGOSWSA-N	Lecithin	C44H86NO7P	772.132	PC(18:0/18:1)	PC aa C36:1	PC(36:1)	Phosphatidylcholine(18:0/18:1)	PC(18:0/18:1w7)	1-Stearoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphocholine	C(C(COC(CCCCCCCCCCCCCCCCC)=O)O/C=C\\CCCCCCCC/C=C\\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	trimethyl[2-({2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-3-(octadecanoyloxy)propyl phosphonato}oxy)ethyl]azanium	GPCho(36:1)	Phosphatidylcholine(18:0/18:1n7)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB08062;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C44H86NO7P;	;pmid	24023812
chebi:65564				callophycoic acid H		C27H36Br2O3	[H][C@]12CCC(=C)[C@@H](Cc3cc(cc(Br)c3O)C(O)=O)[C@]1(C)CC[C@@H](Br)[C@]2(C)CCC=C(C)C	InChI=1S/C27H36Br2O3/c1-16(2)7-6-11-27(5)22-9-8-17(3)20(26(22,4)12-10-23(27)29)14-18-13-19(25(31)32)15-21(28)24(18)30/h7,13,15,20,22-23,30H,3,6,8-12,14H2,1-2,4-5H3,(H,31,32)/t20-,22+,23-,26+,27-/m1/s1	JGBUIUFDBKKZNT-WBNSUDINSA-N	3-bromo-5-{[(1R,4aS,5R,6R,8aS)-6-bromo-5,8a-dimethyl-2-methylidene-5-(4-methyl-3-penten-1-yl)decahydro-1-naphthalenyl]methyl}-4-hydroxybenzoic acid	568.38100		chebi:25389		chemspider	27023093;	;reaxys	11167778;	;formula	C27H36Br2O3;	;pmid	17715978
chebi:66530				suaveolindole		C[C@@H]1CCC([C@@H](CCC(O)=O)[C@]1(C)Cc1c[nH]c2ccccc12)=C(C)C	GVPCTDRGYRLXLX-AYPBNUJASA-N	353.49770	C23H31NO2	InChI=1S/C23H31NO2/c1-15(2)18-10-9-16(3)23(4,20(18)11-12-22(25)26)13-17-14-24-21-8-6-5-7-19(17)21/h5-8,14,16,20,24H,9-13H2,1-4H3,(H,25,26)/t16-,20-,23-/m1/s1	3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoic acid		chebi:25384		pmid	15679334	17696355;	;formula	C23H31NO2;	;reaxys	11253440
chebi:118942				2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-N-(2-pyridin-4-ylethyl)acetamide		InChI=1S/C21H32N4O5/c26-15-19-18(24-21(28)14-25-9-11-29-12-10-25)2-1-17(30-19)13-20(27)23-8-5-16-3-6-22-7-4-16/h3-4,6-7,17-19,26H,1-2,5,8-15H2,(H,23,27)(H,24,28)/t17-,18-,19+/m1/s1	ZJAQJJRCHWWGEL-QRVBRYPASA-N	C21H32N4O5	C1C[C@H]([C@@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)CN3CCOCC3	420.503		chebi:22475		lincs	LSM-30391;	;formula	C21H32N4O5
chebi:122561				1-(3,5-dimethyl-4-isoxazolyl)-3-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		473.566	C24H35N5O5	InChI=1S/C24H35N5O5/c1-14-11-28(5)15(2)13-33-20-9-8-18(10-19(20)23(30)29(6)12-21(14)32-7)25-24(31)26-22-16(3)27-34-17(22)4/h8-10,14-15,21H,11-13H2,1-7H3,(H2,25,26,31)/t14-,15+,21-/m0/s1	TWDPSDBESUIWDD-ZSDSOXJFSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)C		chebi:24995		lincs	LSM-34004;	;formula	C24H35N5O5
chebi:88041				CDP-3,6-dideoxy-alpha-D-mannose(2-)		531.303	CDP-3,6-dideoxy-alpha-D-mannose	InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-2/t6-,7+,8+,9-,11-,12-,13-,14-/m1/s1	JHEDABDMLBOYRG-LLWSESFUSA-L	C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@H](C[C@@H]([C@H](O3)C)O)O)(=O)[O-])(=O)[O-]	CDP-alpha-D-tyvelose(2-)	C15H23N3O14P2		chebi:58078		metacyc	CPD-9698;	;formula	C15H23N3O14P2
chebi:125733				(1R,5S)-6-[(2-fluorophenyl)methyl]-7-[4-(4-methylphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane		372.479	QATAVEDWFPLSDE-XMGLRAKGSA-N	CC1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CNC[C@@H]3N4CC5=CC=CC=C5F	C25H25FN2	InChI=1S/C25H25FN2/c1-17-6-8-18(9-7-17)19-10-12-20(13-11-19)25-23-14-27-15-24(25)28(23)16-21-4-2-3-5-22(21)26/h2-13,23-25,27H,14-16H2,1H3/t23-,24+,25?				lincs	LSM-37302;	;formula	C25H25FN2
chebi:114756				N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-furancarboxamide		C13H10BrNO4	C1COC2=C(O1)C=C(C(=C2)Br)NC(=O)C3=CC=CO3	InChI=1S/C13H10BrNO4/c14-8-6-11-12(19-5-4-18-11)7-9(8)15-13(16)10-2-1-3-17-10/h1-3,6-7H,4-5H2,(H,15,16)	AEIKRJVOTGGRQH-UHFFFAOYSA-N	324.127				lincs	LSM-26218;	;formula	C13H10BrNO4
chebi:42160		chebi:29206	chebi:42154		dithionite(2-)		[O-]S(=O)S([O-])=O	DITHIONITE	[O2SSO2](2-)	bis(dioxidosulfate)(S--S)(2-)	O4S2	[S2O4](2-)	128.12960	GRWZHXKQBITJKP-UHFFFAOYSA-L	dithionite	2,3-dioxido-1,4-dioxy-2,3-disulfy-[4]catenate(2-)	Dithionit	InChI=1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-2				cas	14844-07-6;	;pdbechem	DTN;	;gmelin	2516;	;formula	128.12960	O4S2
chebi:36738				biladiene		biladiene	C19H16N4				formula	C19H16N4
chebi:65294				phosphatidylcholine 28:0		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O	phosphatidylcholine(28:0)	PC(28:0)	C36H72NO8P	PC 28:0	GPCho(28:0)		chebi:57643		formula	C36H72NO8P
chebi:68602				rilpivirine hydrochloride		4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile hydrochloride	KZVVGZKAVZUACK-BJILWQEISA-N	TMC278 hydrochloride	402.87900	Cl.Cc1cc(\\C=C\\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1	4-{[4-({4-[(E)-2-cyanovinyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile hydrochloride	InChI=1S/C22H18N6.ClH/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19;/h3-9,11-13H,1-2H3,(H2,25,26,27,28);1H/b4-3+;	C22H19ClN6	rilpivirine monohydrochloride	Edurant				cas	700361-47-3;	;patent	WO2007147882;	;kegg	D09958;	;pmid	21225012	22257626;	;formula	C22H19ClN6
chebi:85657				N-hexadecanoyl-sn-glycero-3-phosphoethanolamine		453.55030	FIXMIXZULLAMCB-HXUWFJFHSA-N	CCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)CO	(2R)-2,3-dihydroxypropyl 2-(hexadecanoylamino)ethyl hydrogen phosphate	C21H44NO7P	InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)22-16-17-28-30(26,27)29-19-20(24)18-23/h20,23-24H,2-19H2,1H3,(H,22,25)(H,26,27)/t20-/m1/s1	N-palmitoyl-sn-glycero-3-phosphoethanolamine		chebi:85658		formula	C21H44NO7P
chebi:111743				N-[(2R,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		C29H39FN4O7S	606.708	NKFYFMCKJSWXRC-BUEREQSYSA-N	InChI=1S/C29H39FN4O7S/c1-20-17-34(21(2)19-35)29(37)25-16-23(31-28(36)10-11-33-12-14-40-15-13-33)6-9-26(25)41-27(20)18-32(3)42(38,39)24-7-4-22(30)5-8-24/h4-9,16,20-21,27,35H,10-15,17-19H2,1-3H3,(H,31,36)/t20-,21+,27+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@@H](C)CO				lincs	LSM-23157;	;formula	C29H39FN4O7S
chebi:116515				3-[2-hydroxy-3-(4-morpholinyl)propyl]-5,5-dimethylimidazolidine-2,4-dione		InChI=1S/C12H21N3O4/c1-12(2)10(17)15(11(18)13-12)8-9(16)7-14-3-5-19-6-4-14/h9,16H,3-8H2,1-2H3,(H,13,18)	271.313	C12H21N3O4	NTMQHOLHUHTIQJ-UHFFFAOYSA-N	CC1(C(=O)N(C(=O)N1)CC(CN2CCOCC2)O)C				lincs	LSM-27969;	;formula	C12H21N3O4
chebi:102608				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-pyridin-4-ylacetamide		InChI=1S/C26H32N4O5/c1-29-8-10-30(11-9-29)25(33)15-19-14-21-20-13-18(28-24(32)12-17-4-6-27-7-5-17)2-3-22(20)35-26(21)23(16-31)34-19/h2-7,13,19,21,23,26,31H,8-12,14-16H2,1H3,(H,28,32)/t19-,21+,23+,26-/m0/s1	CN1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5=CC=NC=C5	480.557	LVKYMQHIUYSGLY-RLCNXLTRSA-N	C26H32N4O5				lincs	LSM-13955;	;formula	C26H32N4O5
chebi:106433				N-[(4R,7S,8R)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		C28H38FN3O4	499.618	CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C	InChI=1S/C28H38FN3O4/c1-6-9-27(33)30-22-12-13-25-23(14-22)28(34)31(4)17-26(35-5)19(2)15-32(20(3)18-36-25)16-21-10-7-8-11-24(21)29/h7-8,10-14,19-20,26H,6,9,15-18H2,1-5H3,(H,30,33)/t19-,20+,26-/m0/s1	UBWMIYXJQVYFAA-UNVFRBQDSA-N		chebi:24995		lincs	LSM-17792;	;formula	C28H38FN3O4
chebi:94190				(3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-6-[(1-methoxy-3-indolyl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone		JWOGUUIOCYMBPV-VWIQTCEGSA-N	CC[C@@H](C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)CC	InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26+,27+,29-,30+/m1/s1	623.784	C34H49N5O6		chebi:23449		lincs	LSM-4810;	;formula	C34H49N5O6
chebi:62095				phenolic glycolipid-TB1		C60H102O18R2	CCC(OC)C(C)CCCCC(CC(CCCCCCCCCCCCCCCCCc1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC)[C@@H](OC)[C@@H]4OC)[C@H]3O)[C@H]2OC)cc1)OC([*])=O)OC([*])=O	1111.44110	PGL-TB1	4-[18,20-bis(acyloxy)-26-methoxy-25-methyloctacosyl]phenyl 2,3,4-tri-O-methyl-alpha-L-fucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->3)-2-O-methyl-alpha-L-rhamnopyranoside				pmid	1898609;	;formula	C60H102O18R2
chebi:995				cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid		N\\C(C(O)=O)=C(\\C=C/C=O)C(O)=O	C7H7NO5	2-Amino-3-carboxymuconate semialdehyde	KACPVQQHDVBVFC-OIFXTYEKSA-N	185.13422	InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1-,5-4-	2-Amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate	(2Z)-2-amino-3-[(1Z)-3-oxoprop-1-en-1-yl]but-2-enedioic acid	2-Amino-3-(3-oxoprop-1-enyl)-but-2-enedioate		chebi:19448		kegg	C04409;	;pmid	25415278	17234850;	;formula	C7H7NO5
chebi:123351				3-(2-methoxyethyl)-2,4-dioxo-N-pentyl-1H-quinazoline-7-carboxamide		C17H23N3O4	CCCCCNC(=O)C1=CC2=C(C=C1)C(=O)N(C(=O)N2)CCOC	InChI=1S/C17H23N3O4/c1-3-4-5-8-18-15(21)12-6-7-13-14(11-12)19-17(23)20(16(13)22)9-10-24-2/h6-7,11H,3-5,8-10H2,1-2H3,(H,18,21)(H,19,23)	333.383	SJFSCJXFRKSETM-UHFFFAOYSA-N				lincs	LSM-34794;	;formula	C17H23N3O4
chebi:114205				4-methyl-N-(phenylmethyl)benzenesulfonamide		InChI=1S/C14H15NO2S/c1-12-7-9-14(10-8-12)18(16,17)15-11-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3	CC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=CC=C2	WTHKAJZQYNKTCJ-UHFFFAOYSA-N	C14H15NO2S	261.341		chebi:35358		lincs	LSM-25666;	;formula	C14H15NO2S
chebi:80311				Neurokinin A		1133.32100	HEAUFJZALFKPBA-YRVBCFNBSA-N	Substance K	C50H80N14O14S	Neuromedin L	CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)O)C(C)C)C(N)=O	InChI=1S/C50H80N14O14S/c1-26(2)18-34(45(73)58-32(42(53)70)15-17-79-6)57-38(67)23-55-49(77)40(27(3)4)63-47(75)35(19-29-12-8-7-9-13-29)60-48(76)37(24-65)62-46(74)36(21-39(68)69)61-50(78)41(28(5)66)64-44(72)33(14-10-11-16-51)59-43(71)31(52)20-30-22-54-25-56-30/h7-9,12-13,22,25-28,31-37,40-41,65-66H,10-11,14-21,23-24,51-52H2,1-6H3,(H2,53,70)(H,54,56)(H,55,77)(H,57,67)(H,58,73)(H,59,71)(H,60,76)(H,61,78)(H,62,74)(H,63,75)(H,64,72)(H,68,69)/t28?,31-,32-,33-,34-,35-,36-,37-,40-,41-/m0/s1		chebi:15841		kegg	C16097;	;formula	C50H80N14O14S
chebi:110473				2-[(1S,3S,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		COCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCC4	447.526	VPKMSVVJWJDGNW-JXYHXMIBSA-N	C23H33N3O6	InChI=1S/C23H33N3O6/c1-30-9-8-24-21(28)12-16-11-18-17-10-15(26-23(29)25-14-4-2-3-5-14)6-7-19(17)32-22(18)20(13-27)31-16/h6-7,10,14,16,18,20,22,27H,2-5,8-9,11-13H2,1H3,(H,24,28)(H2,25,26,29)/t16-,18-,20-,22+/m0/s1				lincs	LSM-21920;	;formula	C23H33N3O6
chebi:78352				cyclooctat-9-en-7-ol		JEGYHIKVYHOKQY-IWDUGTBHSA-N	(1S,3aS,4R,6Z,7S,9aS,10aS)-7-isopropyl-1,4,9a-trimethyl-1,2,3,3a,4,5,7,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d]cycloocten-4-ol	(1S,3aS,4R,6Z,7S,9aS,10aS)-7-isopropyl-1,4,9a-trimethyl-1,2,3,3a,4,5,7,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulen-4-ol	290.48340	(1S,3aS,4R,6Z,7S,9aS,10aS)-1,4,9a-trimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,7,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulen-4-ol	C20H34O	InChI=1S/C20H34O/c1-13(2)15-8-10-19(4)12-16-14(3)6-7-18(16)20(5,21)11-9-17(15)19/h9,13-16,18,21H,6-8,10-12H2,1-5H3/b17-9-/t14-,15-,16-,18-,19-,20+/m0/s1	CC(C)[C@@H]1CC[C@@]2(C)C[C@H]3[C@@H](C)CC[C@@H]3[C@](C)(O)C\\C=C1/2	(1S,3aS,4R,6Z,7S,9aS,10aS)-1,4,9a-trimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,7,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d]cycloocten-4-ol	cyclooctat-9-en-7-ol				reaxys	19724691;	;formula	C20H34O;	;metacyc	CPD-16667
chebi:81696				asulam		COC(=O)NS(=O)(=O)c1ccc(N)cc1	230.24100	methyl [(4-aminophenyl)sulfonyl]carbamate	VGPYEHKOIGNJKV-UHFFFAOYSA-N	Methyl sulfanilylcarbamate	InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)	C8H10N2O4S		chebi:35358	chebi:23003		wikipedia	Asulam;	;pesticides	asulam;	;kegg	C18350;	;formula	C8H10N2O4S;	;cas	3337-71-1;	;patent	CN101492401	CN101704771;	;reaxys	2697523;	;pmid	18965512	1452156	6711013
chebi:127361				[(8R,9S,10R)-9-(4-bromophenyl)-6-(2-pyridinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		HJWSQNVGAXLPTC-ACRUOGEOSA-N	C21H26BrN3O	416.355	C1CCN2[C@@H](CN(C1)CC3=CC=CC=N3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)Br	InChI=1S/C21H26BrN3O/c22-17-8-6-16(7-9-17)21-19-14-24(13-18-5-1-2-10-23-18)11-3-4-12-25(19)20(21)15-26/h1-2,5-10,19-21,26H,3-4,11-15H2/t19-,20-,21-/m0/s1				lincs	LSM-38919;	;formula	C21H26BrN3O
chebi:69501				rubiyunnanol A		CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C	C30H48O2	InChI=1S/C30H48O2/c1-18(2)21-17-22(31)25-28(21,6)15-16-29(7)20-9-10-23-26(3,4)24(32)12-13-27(23,5)19(20)11-14-30(25,29)8/h9,11,18,21-25,31-32H,10,12-17H2,1-8H3/t21-,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1	3beta,19alpha-dihydroxyarbor-7,9(11)-diene	440.70090	(1R,3S,3aS,5aR,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,7,7a,8,9,10,11,11a,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-1,9-diol	VGCPCEYHYXKGCA-ZMTMDZEFSA-N				reaxys	22020811;	;formula	C30H48O2;	;pmid	21973054
chebi:42591				2-(3-\{[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl\}-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl phosphate		3-(4-AMINO-2-TRIFLUOROMETHYL-PYRIMIDIN-5-YLMETHYL)-4-METHYL-5-(2-PHOSPHONATOOXY-ETHYL)-THIAZOL-3-IUM	ZIBIECXVPMYJCV-UHFFFAOYSA-M	InChI=1S/C12H14F3N4O4PS/c1-7-9(2-3-23-24(20,21)22)25-6-19(7)5-8-4-17-11(12(13,14)15)18-10(8)16/h4,6H,2-3,5H2,1H3,(H3-,16,17,18,20,21,22)/p-1	397.29115	C12H13F3N4O4PS	[H]N([H])c1nc(nc([H])c1C([H])([H])[n+]1c([H])sc(c1C([H])([H])[H])C([H])([H])C([H])([H])OP([O-])([O-])=O)C(F)(F)F	2-(3-{[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl}-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl phosphate				pdbechem	FTP;	;formula	C12H13F3N4O4PS
chebi:91331				2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide		CC1=NC=C(C=C1)OC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)C=CCNC(=O)COC)C	469.536	InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)	C27H27N5O3	LLVZBTWPGQVVLW-UHFFFAOYSA-N				lincs	LSM-1010;	;formula	C27H27N5O3
chebi:58541				5-methyldeoxycytidine 5'-diphosphate(3-)		SHFOWZBOBJJZAP-XLPZGREQSA-K	398.17980	Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)nc1N	C10H14N3O10P2	2'-deoxy-5-methyl-5'-O-[(phosphonatooxy)phosphinato]cytidine	InChI=1S/C10H17N3O10P2/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H2,11,12,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1				formula	C10H14N3O10P2
chebi:84443				3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate		(C5H8)nC8H7O4	3-methoxy,4-hydroxy-5-all-trans-polyprenylbenzoate		chebi:25236	chebi:24675		formula	(C5H8)nC8H7O4
chebi:121865				3-[2-(4-methylphenyl)-5-tetrazolyl]quinoline		287.319	InChI=1S/C17H13N5/c1-12-6-8-15(9-7-12)22-20-17(19-21-22)14-10-13-4-2-3-5-16(13)18-11-14/h2-11H,1H3	C17H13N5	CC1=CC=C(C=C1)N2N=C(N=N2)C3=CC4=CC=CC=C4N=C3	SQNTWOJUKZHXKP-UHFFFAOYSA-N				lincs	LSM-33308;	;formula	C17H13N5
chebi:107592				N-(4-chlorophenyl)-2-[3-(2-furanylmethyl)-4-imino-6,6-dimethyl-2-oxo-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-1-yl]acetamide		498.984	CC1(CC2=C(CO1)SC3=C2C(=N)N(C(=O)N3CC(=O)NC4=CC=C(C=C4)Cl)CC5=CC=CO5)C	InChI=1S/C24H23ClN4O4S/c1-24(2)10-17-18(13-33-24)34-22-20(17)21(26)28(11-16-4-3-9-32-16)23(31)29(22)12-19(30)27-15-7-5-14(25)6-8-15/h3-9,26H,10-13H2,1-2H3,(H,27,30)	GTMNRQVYUQDJKF-UHFFFAOYSA-N	C24H23ClN4O4S				lincs	LSM-18948;	;formula	C24H23ClN4O4S
chebi:126795				[(8R,9S,10S)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		390.519	InChI=1S/C25H30N2O2/c1-26-15-3-4-16-27-23(17-26)25(24(27)18-28)21-11-7-19(8-12-21)5-6-20-9-13-22(29-2)14-10-20/h7-14,23-25,28H,3-4,15-18H2,1-2H3/t23-,24+,25-/m0/s1	C25H30N2O2	CN1CCCCN2[C@@H](C1)[C@@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC	WJPROCFBRYRJTF-GVAUOCQISA-N				lincs	LSM-38358;	;formula	C25H30N2O2
chebi:88215				osmium tetroxide		InChI=1S/4O.Os	Osmium tetraoxide	Osmic acid	VUVGYHUDAICLFK-UHFFFAOYSA-N	Osmic acid anhydride	Osmium oxide	O=[Os](=O)(=O)=O	254.222	O4Os	Perosmic acid anhydride	Perosmic oxide	tetraoxoosmium				wikipedia	Osmium_tetroxide;	;cas	20816-12-0;	;pmid	25871651	12530969	23975065;	;formula	O4Os;	;reaxys	11406415
chebi:120839				1-(2,6-dimethyl-1-piperidinyl)-2-phenylethanone		InChI=1S/C15H21NO/c1-12-7-6-8-13(2)16(12)15(17)11-14-9-4-3-5-10-14/h3-5,9-10,12-13H,6-8,11H2,1-2H3	231.334	MLILZFACFPQHDN-UHFFFAOYSA-N	CC1CCCC(N1C(=O)CC2=CC=CC=C2)C	C15H21NO		chebi:22160		lincs	LSM-32282;	;formula	C15H21NO
chebi:124819				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide		InChI=1S/C34H43N5O6/c1-23-20-39(24(2)22-40)33(42)28-19-26(35-32(41)13-14-38-15-17-44-18-16-38)11-12-30(28)45-31(23)21-37(3)34(43)36-29-10-6-8-25-7-4-5-9-27(25)29/h4-12,19,23-24,31,40H,13-18,20-22H2,1-3H3,(H,35,41)(H,36,43)/t23-,24+,31-/m0/s1	NJKSMJYTSLFNSQ-JLELKNTQSA-N	C34H43N5O6	617.736	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO				lincs	LSM-36261;	;formula	C34H43N5O6
chebi:126593				N-[(2R,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide		KKBQXMRWHWJYOH-RJDKQQFKSA-N	557.638	C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]3[C@@H](O2)COC4=C(C=C(C=C4)NC(=O)C5=CC(=CC=C5)OC)C(=O)N3C	C32H35N3O6	InChI=1S/C32H35N3O6/c1-20(21-8-5-4-6-9-21)33-30(36)18-25-13-14-27-29(41-25)19-40-28-15-12-23(17-26(28)32(38)35(27)2)34-31(37)22-10-7-11-24(16-22)39-3/h4-12,15-17,20,25,27,29H,13-14,18-19H2,1-3H3,(H,33,36)(H,34,37)/t20-,25+,27-,29-/m0/s1		chebi:22702		lincs	LSM-38157;	;formula	C32H35N3O6
chebi:83273				N-acyl-sphingoid base		C4H7NO3R2	OC[C@H](NC([*])=O)[C@H](O)[*]	N-acyl-sphingoid base		chebi:17761		formula	C4H7NO3R2
chebi:112738				2-[9-(3-chloro-4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid		COC1=C(C=C(C=C1)C2C3=C(CCCC3=O)N(C4=C2C(=O)CCC4)CC(=O)O)Cl	415.868	InChI=1S/C22H22ClNO5/c1-29-18-9-8-12(10-13(18)23)20-21-14(4-2-6-16(21)25)24(11-19(27)28)15-5-3-7-17(26)22(15)20/h8-10,20H,2-7,11H2,1H3,(H,27,28)	C22H22ClNO5	HFNNLFWKEJULIK-UHFFFAOYSA-N				lincs	LSM-24148;	;formula	C22H22ClNO5
chebi:102682				N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide		InChI=1S/C29H40N4O5/c1-20-16-33(17-22-6-5-11-30-15-22)21(2)19-38-26-8-7-24(31-28(34)23-9-12-37-13-10-23)14-25(26)29(35)32(3)18-27(20)36-4/h5-8,11,14-15,20-21,23,27H,9-10,12-13,16-19H2,1-4H3,(H,31,34)/t20-,21-,27-/m0/s1	C29H40N4O5	WKDBULKSLWTRKP-IZVMNLJQSA-N	524.653	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4		chebi:24995		lincs	LSM-14029;	;formula	C29H40N4O5
chebi:100302				N-[(2S,4aR,12aS)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide		InChI=1S/C31H30FN3O7/c1-35-24-9-8-20(14-29(36)33-15-18-6-10-26-27(12-18)41-17-40-26)42-28(24)16-39-25-11-7-19(13-22(25)31(35)38)34-30(37)21-4-2-3-5-23(21)32/h2-7,10-13,20,24,28H,8-9,14-17H2,1H3,(H,33,36)(H,34,37)/t20-,24+,28+/m0/s1	GPWYEVCXUJXIOI-MUXSNRJPSA-N	C31H30FN3O7	CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6	575.585				lincs	LSM-11677;	;formula	C31H30FN3O7
chebi:15956		chebi:22882	chebi:41236	chebi:3108	chebi:13905	chebi:22884		biotin		biotine	cis-Hexahydro-2-oxo-1H-thieno(3,4)imidazole-4-valeric acid	cis-(+)-Tetrahydro-2-oxothieno[3,4]imidazoline-4-valeric acid	C10H16N2O3S	D-Biotin	biotinum	[H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2	Biotin	244.31172	D-(+)-biotin	BIOTIN	5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid	5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid	InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1	Coenzyme R	cis-Tetrahydro-2-oxothieno(3,4-d)imidazoline-4-valeric acid	vitamin B7	(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-valeric acid	YBJHBAHKTGYVGT-ZKWXMUAHSA-N	Vitamin H	biotina	(+)-cis-Hexahydro-2-oxo-1H-thieno[3,4]imidazole-4-valeric acid		chebi:51570		wikipedia	Biotin;	;lincs	LSM-3994;	;kegg	C00120	D00029;	;formula	C10H16N2O3S;	;cas	58-85-5;	;metacyc	BIOTIN;	;knapsack	C00000756;	;reaxys	86838;	;beilstein	86838;	;pdbechem	BTN;	;hmdb	HMDB00030;	;come	MOL000144;	;gmelin	1918703;	;drugbank	DB00121;	;pmid	21248194	16677798	20974274	15012185	12055344	21596550	17297119	15202718	18452485	15272000	16419467	25515858	16769720	15899401	18509457	11435506	12803839	19319844	21373679	21871906	20967359	19727438	11800048	16676358	21356565	19928962
chebi:108451				5-[4-(diphenylmethyl)-1-piperazinyl]-2-(2-methoxyphenyl)-4-oxazolecarbonitrile		SWVMNYNUQYEVGK-UHFFFAOYSA-N	InChI=1S/C28H26N4O2/c1-33-25-15-9-8-14-23(25)27-30-24(20-29)28(34-27)32-18-16-31(17-19-32)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,26H,16-19H2,1H3	C28H26N4O2	COC1=CC=CC=C1C2=NC(=C(O2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C#N	450.533				lincs	LSM-19827;	;formula	C28H26N4O2
chebi:94666				N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide		InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)	JTVPZMFULRWINT-UHFFFAOYSA-N	CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC	C15H24N2O4S	328.429		chebi:22702		lincs	LSM-5676;	;formula	C15H24N2O4S
chebi:101054				1-(2,5-difluorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C	490.544	C25H32F2N4O4	AKULYVRZEMKLJR-VBURHUQHSA-N	InChI=1S/C25H32F2N4O4/c1-15-12-30(3)16(2)14-35-22-11-18(7-8-19(22)24(32)31(4)13-23(15)34-5)28-25(33)29-21-10-17(26)6-9-20(21)27/h6-11,15-16,23H,12-14H2,1-5H3,(H2,28,29,33)/t15-,16+,23-/m1/s1		chebi:24995		lincs	LSM-12427;	;formula	C25H32F2N4O4
chebi:4610				dimethylselenide		RVIXKDRPFPUUOO-UHFFFAOYSA-N	Methyl selenium	Selenobismethane	C[Se]C	Selenium dimethyl	109.03000	(methylselanyl)methane	Methyl selenide	(CH3)2Se	InChI=1S/C2H6Se/c1-3-2/h1-2H3	Dimethylselenium	dimethyl selenide	C2H6Se				beilstein	1696848;	;kegg	C02535;	;hmdb	HMDB33212;	;formula	C2H6Se;	;cas	593-79-3;	;metacyc	CPD-12005;	;pmid	15233545	4851946	5079352	8179331	21069149	23454698	24241025	1652783	20152423	23590617	15150252;	;reaxys	1696848
chebi:53090				1,3-dicyclohexylcarbodiimide		DCCD	206.32720	C1CCC(CC1)N=C=NC1CCCCC1	DCC	dicyclohexylmethanediimine	QOSSAOTZNIDXMA-UHFFFAOYSA-N	Dicyclohexylcarbodiimide	Bis(cyclohexyl)carbodiimide	Carbodicyclohexylimide	InChI=1S/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2	DCCI	N,N'-methanetetraylbiscyclohexaamine	1,3-Dicyclohexylcarbodiimide	N,N'-dicyclohexylcarbodiimide	C13H22N2		chebi:53091		wikipedia	N\,N'-Dicyclohexylcarbodiimide;	;cas	538-75-0;	;formula	C13H22N2;	;gmelin	51651;	;beilstein	610662;	;pmid	15656597	18189397	16285780	11578236	20688	23330741	15722351	15852862	23516095	9598300	15355939	12176098	17196216	15656593	23467002	17202712	9230479	17107159;	;reaxys	610662
chebi:61699				(-)-alpha-gurjunene		InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1	204.35110	(-)-alpha-gurjunene	(1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene	SPCXZDDGSGTVAW-XIDUGBJDSA-N	C15H24	[H][C@]12CCC(C)=C1[C@@]1([H])[C@@]([H])(CC[C@H]2C)C1(C)C				kegg	C19734;	;formula	C15H24;	;cas	489-40-7;	;reaxys	1939514;	;pmid	19731610	23365607	10190971	24371539;	;metacyc	CPD-12891
chebi:93197				4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid		348.479	InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)	CC(=CC1=CC=C(C=C1)C(=O)O)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C	FOIVPCKZDPCJJY-UHFFFAOYSA-N	C24H28O2				lincs	LSM-3525;	;formula	C24H28O2
chebi:109576				[5-(3-chlorophenyl)-3-isoxazolyl]-[4-(2-methoxyphenyl)-1-piperazinyl]methanone		C21H20ClN3O3	InChI=1S/C21H20ClN3O3/c1-27-19-8-3-2-7-18(19)24-9-11-25(12-10-24)21(26)17-14-20(28-23-17)15-5-4-6-16(22)13-15/h2-8,13-14H,9-12H2,1H3	QLKGVECXEKDGRM-UHFFFAOYSA-N	397.856	COC1=CC=CC=C1N2CCN(CC2)C(=O)C3=NOC(=C3)C4=CC(=CC=C4)Cl				lincs	LSM-21004;	;formula	C21H20ClN3O3
chebi:87119				(R)-2-hydroxy-4-methylpentanoyl-CoA(4-)		CC(C)C[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(R)-2-hydroxy-4-methylpentanoyl-CoA	877.64700	C27H42N7O18P3S	InChI=1S/C27H46N7O18P3S/c1-14(2)9-15(35)26(40)56-8-7-29-17(36)5-6-30-24(39)21(38)27(3,4)11-49-55(46,47)52-54(44,45)48-10-16-20(51-53(41,42)43)19(37)25(50-16)34-13-33-18-22(28)31-12-32-23(18)34/h12-16,19-21,25,35,37-38H,5-11H2,1-4H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t15-,16-,19-,20-,21+,25-/m1/s1	(2R)-2-hydroxy-4-methylpentanoyl-CoA(4-)	(2R)-2-hydroxy-4-methylpentanoyl-coenzyme A(4-)	CFNPCSNXESBNGR-LYALRYAQSA-J	(R)-2-hydroxy-4-methylpentanoyl-coenzyme A(4-)		chebi:77636		metacyc	CPD-11652;	;formula	C27H42N7O18P3S
chebi:124576				1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]urea		561.630	C30H35N5O6	InChI=1S/C30H35N5O6/c1-19-14-35(20(2)17-36)29(37)23-5-4-6-24(33-30(38)32-22-7-8-25-26(13-22)40-18-39-25)28(23)41-27(19)16-34(3)15-21-9-11-31-12-10-21/h4-13,19-20,27,36H,14-18H2,1-3H3,(H2,32,33,38)/t19-,20+,27+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H]1CN(C)CC5=CC=NC=C5)[C@@H](C)CO	NCLMVBXMEZWKRK-JVAFGIKQSA-N				lincs	LSM-36018;	;formula	C30H35N5O6
chebi:89200				DG(18:2(9Z,12Z)/20:3(8Z,11Z,14Z)/0:0)		YOCFNRCUDLNVHC-DEAWSBFVSA-N	DG(38:5)	DG(18:2w6/20:3w6)	C([C@@](COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])O	1-Linoleoyl-2-homo-g-linolenoyl-sn-glycerol	Diacylglycerol(18:2/20:3)	DAG(38:5)	DAG(18:2n6/20:3n6)	642.993	Diacylglycerol	Diglyceride	Diacylglycerol(18:2n6/20:3n6)	DG(18:2/20:3)	Diacylglycerol(18:2w6/20:3w6)	Diacylglycerol(38:5)	C41H70O5	DAG(18:2w6/20:3w6)	(2S)-1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	DG(18:2n6/20:3n6)	1-Linoleoyl-2-homo-gamma-linolenoyl-sn-glycerol	DAG(18:2/20:3)	InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24,39,42H,3-10,15-16,20,23,25-38H2,1-2H3/b13-11-,14-12-,19-17-,21-18-,24-22-/t39-/m0/s1		chebi:18035		hmdb	HMDB07256;	;pmid	20671299;	;formula	C41H70O5
chebi:103220				2-[(3S,6aS,8R,10aS)-1-[(3,5-dichlorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide		C21H28Cl2N2O6	GXFSXISHSMAVNQ-ZSYWTGECSA-N	InChI=1S/C21H28Cl2N2O6/c1-29-5-4-24-20(27)9-17-2-3-18-19(31-17)12-30-11-16(26)10-25(18)21(28)13-6-14(22)8-15(23)7-13/h6-8,16-19,26H,2-5,9-12H2,1H3,(H,24,27)/t16-,17+,18-,19+/m0/s1	475.364	COCCNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@H](CN2C(=O)C3=CC(=CC(=C3)Cl)Cl)O				lincs	LSM-14564;	;formula	C21H28Cl2N2O6
chebi:19515				2-cis,6-trans-farnesyl diphosphate		382.32614	(2Z,6E)-Farnesyl diphosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O	InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11-	VWFJDQUYCIWHTN-PVMFERMNSA-N	(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate	C15H28O7P2		chebi:50277		beilstein	7861509;	;kegg	C16826;	;formula	C15H28O7P2
chebi:112243				N-[(3,5-dimethyl-1-phenyl-4-pyrazolyl)methylideneamino]-4-methylbenzenesulfonamide		C19H20N4O2S	368.455	InChI=1S/C19H20N4O2S/c1-14-9-11-18(12-10-14)26(24,25)22-20-13-19-15(2)21-23(16(19)3)17-7-5-4-6-8-17/h4-13,22H,1-3H3	CC1=CC=C(C=C1)S(=O)(=O)NN=CC2=C(N(N=C2C)C3=CC=CC=C3)C	RTXNHCBWVATSOB-UHFFFAOYSA-N				lincs	LSM-23655;	;formula	C19H20N4O2S
chebi:73187				6beta-[(p-hydroxybenzylidene)amino]penicillanic acid		320.36400	[H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])c1ccc(O)cc1	6beta-[(4-hydroxybenzylidene)amino]-2,2-dimethylpenam-3alpha-carboxylic acid	6-[(p-hydroxybenzylidene)amino]penicillanic acid	hapten 2 HAPA	C15H16N2O4S	hapten HAPA	MCTUMEOQLDXESY-NTZNESFSSA-N	InChI=1S/C15H16N2O4S/c1-15(2)11(14(20)21)17-12(19)10(13(17)22-15)16-7-8-3-5-9(18)6-4-8/h3-7,10-11,13,18H,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1	(2S,5R,6R)-6-[(4-hydroxybenzylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid		chebi:17334		pmid	23452214;	;formula	C15H16N2O4S
chebi:63688				pp5'N(3'ppp5'N)n		C10H17O22P5				pmid	12198172;	;formula	C10H17O22P5
chebi:89960				TG(16:1(9Z)/18:0/20:1(11Z))[iso6]		TAG(16:1n7/18:0/20:1n9)	Tracylglycerol(16:1w7/18:0/20:1w9)	TG(16:1/18:0/20:1)	InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h21,24-25,27,54H,4-20,22-23,26,28-53H2,1-3H3/b24-21-,27-25-/t54-/m1/s1	Tracylglycerol(16:1/18:0/20:1)	Triacylglycerol	C57H106O6	Tracylglycerol(16:1n7/18:0/20:1n9)	TAG(54:2)	TG(16:1n7/18:0/20:1n9)	TG(16:1w7/18:0/20:1w9)	(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propyl (11Z)-icos-11-enoate	TAG(16:1/18:0/20:1)	MMEBJAFEPYJMGH-MOJLPSOPSA-N	1-Palmitoleoyl-2-stearoyl-3-eicosenoyl-glycerol	887.450	O(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCC/C=C\\CCCCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCC	TG(54:2)	Triglyceride	Tracylglycerol(54:2)	TAG(16:1w7/18:0/20:1w9)		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05424;	;metacyc	Triacylglycerols;	;formula	C57H106O6;	;pmid	20671299
chebi:101898				2-[(2S,4aR,12aR)-8-[[(3,5-dimethylanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester		481.542	ANPNCKARMDTJMY-WPYKKVEZSA-N	InChI=1S/C26H31N3O6/c1-15-9-16(2)11-18(10-15)28-26(32)27-17-5-8-22-20(12-17)25(31)29(3)21-7-6-19(13-24(30)33-4)35-23(21)14-34-22/h5,8-12,19,21,23H,6-7,13-14H2,1-4H3,(H2,27,28,32)/t19-,21+,23-/m0/s1	CC1=CC(=CC(=C1)NC(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@H](O4)CC(=O)OC)N(C3=O)C)C	C26H31N3O6				lincs	LSM-13259;	;formula	C26H31N3O6
chebi:131171				LSM-42773		SFSSAKVWCKFRHE-UHFFFAOYSA-N	InChI=1S/C11H4N4O2/c16-9-6-4-2-1-3-5(6)7-8(9)13-11-10(12-7)14-17-15-11/h1-4H	224.175	C11H4N4O2	C1=CC=C2C(=C1)C3=NC4=NON=C4N=C3C2=O		chebi:76224		lincs	LSM-42773;	;formula	C11H4N4O2
chebi:108788				(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one		C26H35N3O5	InChI=1S/C26H35N3O5/c1-17-12-29(18(2)15-30)26(31)20-7-6-8-21(27(3)4)25(20)34-24(17)14-28(5)13-19-9-10-22-23(11-19)33-16-32-22/h6-11,17-18,24,30H,12-16H2,1-5H3/t17-,18-,24-/m1/s1	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO	MTQIGCHWPBYMPN-QZTZHPFYSA-N	469.574				lincs	LSM-20187;	;formula	C26H35N3O5
chebi:90391				(1S,2S,5R)-AH23848		InChI=1S/C29H35NO5/c31-26-20-27(35-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-34-19-17-30/h1-5,8-9,12-15,25,27,29H,6-7,10-11,16-21H2,(H,32,33)/b2-1-/t25-,27-,29+/m1/s1	IOFUFYLETVNNRF-FKQKSGFWSA-N	[C@@H]1([C@@H]([C@@H](CC1=O)OCC2=CC=C(C=C2)C=3C=CC=CC3)CC/C=C\\CCC(O)=O)N4CCOCC4	477.593	(4Z)-7-[(1S,2S,5R)-5-[([1,1'-biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl]hept-4-enoic acid	C29H35NO5		chebi:90393		reaxys	24197846;	;formula	C29H35NO5
chebi:79923				2alpha-Methyl-17beta-[(tetrahydro-2H-pyran-2-yl)oxy]-5alpha-androstan-3-one		C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](OC5CCCCO5)[C@@]4(C)CC[C@H]23)CC1=O	388.58330	NKYKRIBPUJYTRX-SCDCJRKHSA-N	C25H40O3	InChI=1S/C25H40O3/c1-16-15-25(3)17(14-21(16)26)7-8-18-19-9-10-22(24(19,2)12-11-20(18)25)28-23-6-4-5-13-27-23/h16-20,22-23H,4-15H2,1-3H3/t16-,17+,18+,19+,20+,22+,23?,24+,25+/m1/s1				kegg	C15422;	;formula	C25H40O3
chebi:92427				2-(3-chlorophenyl)-1,2-benzothiazol-3-one		BFXLBNPIMRUZFI-UHFFFAOYSA-N	261.728	C13H8ClNOS	C1=CC=C2C(=C1)C(=O)N(S2)C3=CC(=CC=C3)Cl	InChI=1S/C13H8ClNOS/c14-9-4-3-5-10(8-9)15-13(16)11-6-1-2-7-12(11)17-15/h1-8H				lincs	LSM-2531;	;formula	C13H8ClNOS
chebi:63313				1,5-dihydrocoenzyme F420-6		InChI=1S/C49H66N9O30P/c1-20(88-89(85,86)87-19-32(61)39(69)31(60)18-58-30-17-22(59)3-2-21(30)16-23-40(58)56-49(84)57-42(23)71)41(70)55-29(48(82)83)8-14-37(66)53-27(46(78)79)6-12-35(64)51-25(44(74)75)4-10-33(62)50-24(43(72)73)5-11-34(63)52-26(45(76)77)7-13-36(65)54-28(47(80)81)9-15-38(67)68/h2-3,17,20,24-29,31-32,39,59-61,69H,4-16,18-19H2,1H3,(H,50,62)(H,51,64)(H,52,63)(H,53,66)(H,54,65)(H,55,70)(H,67,68)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,85,86)(H2,56,57,71,84)/t20-,24-,25-,26-,27-,28-,29-,31-,32+,39-/m0/s1	F420420-6(red.)	1292.06440	C49H66N9O30P	C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O	HPFIKHMESBWRLP-RUNQWZMZSA-N	N-(N-{O-[5-(8-hydroxy-2,4-dioxo-1,2,3,4,5,10-hexahydropyrimido[4,5-b]quinolin-10-yl)-5-deoxy-L-ribityl-1-phospho]-(S)-lactyl}-gamma-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamyl-gamma-L-glutamyl)-L-glutamic acid		chebi:25676		pmid	18434308;	;formula	C49H66N9O30P
chebi:120103				1-[(2R,3R,6S)-6-[2-(4-cyclopentyl-1-triazolyl)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propylurea		379.498	InChI=1S/C19H33N5O3/c1-2-10-20-19(26)21-16-8-7-15(27-18(16)13-25)9-11-24-12-17(22-23-24)14-5-3-4-6-14/h12,14-16,18,25H,2-11,13H2,1H3,(H2,20,21,26)/t15-,16+,18-/m0/s1	YRYFLIZLJGNRPZ-JZXOWHBKSA-N	CCCNC(=O)N[C@@H]1CC[C@H](O[C@H]1CO)CCN2C=C(N=N2)C3CCCC3	C19H33N5O3				lincs	LSM-31546;	;formula	C19H33N5O3
chebi:97751				4-(dimethylamino)-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	C34H53N5O5	611.816	ZCLFEQBFHRMJFK-ACIRYHQQSA-N	InChI=1S/C34H53N5O5/c1-25-21-39(26(2)24-40)34(42)30-20-29(36-33(41)11-9-18-37(4)5)12-13-31(30)44-27(3)10-7-8-19-43-32(25)23-38(6)22-28-14-16-35-17-15-28/h12-17,20,25-27,32,40H,7-11,18-19,21-24H2,1-6H3,(H,36,41)/t25-,26+,27-,32+/m0/s1		chebi:24995		lincs	LSM-9130;	;formula	C34H53N5O5
chebi:88931				PC(14:1(9Z)/P-18:0)		C(C(COC(CCCCCCC/C=C\\CCCC)=O)O/C=C\\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C	716.025	GPCho(14:1w5/18:0)	PC aa C32:1	C40H78NO7P	InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-39(38-48-49(43,44)47-36-34-41(3,4)5)37-46-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h13,15,32,35,39H,6-12,14,16-31,33-34,36-38H2,1-5H3/b15-13-,35-32-	Phosphatidylcholine(32:1)	1-Myristoleoyl-2-(1-enyl-stearoyl)-sn-glycero-3-phosphocholine	trimethyl[2-({2-[(1Z)-octadec-1-en-1-yloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato}oxy)ethyl]azanium	Lecithin	Phosphatidylcholine(14:1/18:0)	GPCho(32:1)	PC(14:1/18:0)	PC(14:1n5/18:0)	PC(32:1)	Phosphatidylcholine(14:1n5/18:0)	GPCho(14:1/18:0)	Phosphatidylcholine(14:1w5/18:0)	KSNPZAABSICMCR-CQWYKKOZSA-N	GPCho(14:1n5/18:0)	PC(14:1w5/18:0)		chebi:36313		wikipedia	Lecithin;	;hmdb	HMDB07929;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C40H78NO7P;	;pmid	24023812
chebi:114446				4-[5-(4-methoxyphenyl)-3-isoxazolyl]-N-(2-pyridinylmethyl)butanamide		C20H21N3O3	351.400	MWUVTCYCKYJPLA-UHFFFAOYSA-N	InChI=1S/C20H21N3O3/c1-25-18-10-8-15(9-11-18)19-13-16(23-26-19)6-4-7-20(24)22-14-17-5-2-3-12-21-17/h2-3,5,8-13H,4,6-7,14H2,1H3,(H,22,24)	COC1=CC=C(C=C1)C2=CC(=NO2)CCCC(=O)NCC3=CC=CC=N3		chebi:51683		lincs	LSM-25907;	;formula	C20H21N3O3
chebi:4409				Deoxyelephantopin		JMUOPRSXUVOHFE-GZZMZBIISA-N	CC(=C)C(=O)O[C@H]1CC2=C[C@@H](C\\C(C)=C\\[C@H]3OC(=O)C(=C)[C@H]13)OC2=O	InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+/t13-,14-,15+,16+/m1/s1	C19H20O6	Deoxyelephantopin	344.359				cas	29307-03-7;	;kegg	C09388;	;knapsack	C00003246;	;formula	C19H20O6
chebi:33105		chebi:29758	chebi:29756		arsanyl		dihydridoarsenic(.)	[H][As][H]	arsenic dihydride	AsH2(.)	InChI=1S/AsH2/h1H2	arsanyl	AsH2	WLQSSCFYCXIQDZ-UHFFFAOYSA-N	76.93748	(AsH2)(.)				cas	14644-45-2;	;formula	AsH2	76.93748
chebi:68621				boceprevir		InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1	C27H45N5O5	boceprevir	SCH 503034	LHHCSNFAOIFYRV-DOVBMPENSA-N	519.67670	[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C	Victrelis	(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide		chebi:47923		wikipedia	Boceprevir;	;pdbechem	HU5;	;kegg	D08876;	;formula	C27H45N5O5;	;cas	394730-60-0;	;patent	US2007021351	US2005249702	WO2006130553	WO2008079216	US2006276406	US2007287664	US2006276404	WO2008076316	WO2006130688	WO2008073282	US2006281689	WO2007092616	US2006276407	US2007149459	US2006281688	US2006275366	US2007010431	WO2010117936;	;pmid	22515132	22383557	22404758	23016967	22169996	23001704	22239501	22222799	21123164	18201776	20945949	20004570	22506260	22770811	22397560	22392426	22095516	22570678	19456105	22799589	22975763	21828346	22537438	22576324	22349607;	;reaxys	10502086
chebi:32314				ziprasidone hydrochloride hydrate		Geodon	Ziprasidone hydrochloride monohydrate	467.41200	[H+].O.[Cl-].Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12	C21H21ClN4OS.H2O.HCl	InChI=1S/C21H21ClN4OS.ClH.H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H;1H2	ZCBZSCBNOOIHFP-UHFFFAOYSA-N	5-{2-[4-(1,2-benzisothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one hydrochloride hydrate	C21H24Cl2N4O2S				cas	138982-67-9;	;drugbank	DB00246;	;kegg	D01939;	;formula	C21H24Cl2N4O2S	C21H21ClN4OS.H2O.HCl
chebi:100642				(3R,6aR,8R,10aR)-3-hydroxy-N-(2-methoxyphenyl)-8-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		PLPDORRRKBPITR-VSUKXTEZSA-N	C31H41N3O6	InChI=1S/C31H41N3O6/c1-38-28-10-6-5-9-26(28)32-31(37)34-19-24(35)20-39-21-29-27(34)12-11-25(40-29)18-30(36)33-15-13-23(14-16-33)17-22-7-3-2-4-8-22/h2-10,23-25,27,29,35H,11-21H2,1H3,(H,32,37)/t24-,25-,27-,29+/m1/s1	COC1=CC=CC=C1NC(=O)N2C[C@H](COC[C@H]3[C@H]2CC[C@@H](O3)CC(=O)N4CCC(CC4)CC5=CC=CC=C5)O	551.675				lincs	LSM-12016;	;formula	C31H41N3O6
chebi:94746				(2S)-2-[6-(4-chlorophenoxy)hexyl]-2-oxiranecarboxylic acid		C1[C@@](O1)(CCCCCCOC2=CC=C(C=C2)Cl)C(=O)O	NWSIRTXVYBEURF-HNNXBMFYSA-N	C15H19ClO4	298.762	InChI=1S/C15H19ClO4/c16-12-5-7-13(8-6-12)19-10-4-2-1-3-9-15(11-20-15)14(17)18/h5-8H,1-4,9-11H2,(H,17,18)/t15-/m0/s1		chebi:35618		lincs	LSM-5845;	;formula	C15H19ClO4
chebi:19763				2-phosphoglycolate		2-phosphoglycolate		chebi:29805		formula	
chebi:31227				apigenin 7-O-neohesperidoside		7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-benzopyran-4-one	C27H30O14	RPMNUQRUHXIGHK-PYXJVEIZSA-N	578.51870	5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside	Rhoifoloside	InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1	C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O	Apigenin-7-O-rhamnoglucoside	Rhoifolin	Apigenin 7-O-neohesperidoside				wikipedia	Rhoifolin;	;beilstein	73879;	;lincs	LSM-20984;	;kegg	C12627;	;hmdb	HMDB38848;	;formula	C27H30O14;	;cas	17306-46-6;	;reaxys	73879;	;pmid	20222420	15974126	15631081	19771866;	;knapsack	C00004157;	;metacyc	APIGENIN-7-O-NEOHESPERIDOSIDE
chebi:59239				4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-O-methyl-alpha-D-mannopyranose		CO[C@@H]1[C@@H](O)O[C@H](C)[C@@H](NC(=O)[C@@H](O)CCO)[C@@H]1O	BYURRTCQJAPYFR-QBTZHLMHSA-N	4,6-dideoxy-4-[(2S)-2,4-dihydroxybutanamido]-2-O-methyl-alpha-D-mannopyranose	InChI=1S/C11H21NO7/c1-5-7(12-10(16)6(14)3-4-13)8(15)9(18-2)11(17)19-5/h5-9,11,13-15,17H,3-4H2,1-2H3,(H,12,16)/t5-,6+,7-,8+,9+,11+/m1/s1	279.28690	C11H21NO7				beilstein	7517842;	;pmid	7585718	10880560;	;formula	C11H21NO7;	;reaxys	7517842
chebi:18252		chebi:27370	chebi:10131	chebi:20646	chebi:12172		zymosterol		[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2	InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-21,23-24,28H,6,8-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1	5alpha-Cholesta-8,24-dien-3beta-ol	Zymosterol	5alpha-cholesta-8,24-dien-3beta-ol	C27H44O	CGSJXLIKVBJVRY-XTGBIJOFSA-N	384.63766	delta8,24-Cholestadien-3beta-ol	zymostrol		chebi:35348		beilstein	2568614;	;kegg	C05437;	;formula	C27H44O;	;lipid_maps_instance	LMST01010066;	;cas	128-33-6;	;knapsack	C00023749
chebi:89918				5-Methylfuran-2-carboxylic acid		InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)	CC1=CC=C(O1)C(=O)O	5-methylfuran-2-carboxylic acid	OVOCLWJUABOAPL-UHFFFAOYSA-N	C6H6O3	126.110		chebi:36055		hmdb	HMDB59735;	;pmid	2338430;	;formula	C6H6O3
chebi:34275				2-Ethylphenol		InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3	2-Ethylphenol	CCc1ccccc1O	o-Ethylphenol	122.165	C8H10O	IXQGCWUGDFDQMF-UHFFFAOYSA-N				cas	90-00-6;	;kegg	C14385;	;formula	C8H10O
chebi:106541				N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		LLKOVVHLWKWLBT-KHYOSLBOSA-N	InChI=1S/C21H33N3O6S/c1-7-20(25)24-11-14(2)19(29-5)12-23(4)21(26)17-10-16(22-31(6,27)28)8-9-18(17)30-13-15(24)3/h8-10,14-15,19,22H,7,11-13H2,1-6H3/t14-,15+,19-/m0/s1	CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C	C21H33N3O6S	455.570		chebi:24995		lincs	LSM-17899;	;formula	C21H33N3O6S
chebi:62537				N-acylphosphatidylethanolamine(1-)		1,2-diacyl-sn-glycero-3-phospho-(N-acyl)-ethanolamine	295.14010	[O-]P(=O)(OCCNC([*])=O)OC[C@@H](COC([*])=O)OC([*])=O	C8H10NO9PR3	2-(acylamino)ethyl 2,3-bis(acyloxy)propyl phosphate				metacyc	N-Acylphosphatidylethanolamines;	;formula	C8H10NO9PR3;	;pmid	16527816	14634025
chebi:39955				(2S,3S)-3-\{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl\}-1-oxo-1-pyrrolidin-1-ylbutan-2-amine		InChI=1S/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1	C17H22N4O4S	(2S,3S)-3-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-oxo-1-pyrrolidin-1-ylbutan-2-amine	378.44714	SQCDMTZMCHZYGO-FZMZJTMJSA-N	(2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE	C[C@@H]([C@H](N)C(=O)N1CCCC1)c1nc(no1)-c1ccc(cc1)S(C)(=O)=O				beilstein	10589070;	;pdbechem	3TP;	;reaxys	10589070;	;formula	C17H22N4O4S
chebi:27630		chebi:26224	chebi:14874	chebi:8374		precorrin-5		InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1	C45H54N4O17	CC(=O)C12N\\C(=C/C3=NC(C[C@]4(C)N=C(CC5=NC1=C(CC(O)=O)[C@@]5(C)CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)=C(CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O	OUPXZNRNMLYOGK-FNFWWFRLSA-N	922.92690	Precorrin 5	3,3',3'',3'''-[(2S,3S,7S,11S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxymethyl)-2,7,11,17-tetramethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid		chebi:26228		kegg	C06416;	;formula	C45H54N4O17
chebi:27762		chebi:20080	chebi:1554		3-hydroxypropanoyl-CoA		839.59806	beta-Hydroxypropionyl-CoA	C24H40N7O18P3S	InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCO	BERBFZCUSMQABM-IEXPHMLFSA-N	3-Hydroxypropanoyl coenzymeA	3-Hydroxypropionyl coenzyme A	3-Hydroxypropanoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	3-Hydroxypropionyl-CoA		chebi:20060		kegg	C05668;	;formula	C24H40N7O18P3S
chebi:17125		chebi:12202	chebi:20691	chebi:19962		6-acetamido-3-aminohexanoate		CC(=O)NCCCC(N)CC([O-])=O	6-acetamido-3-aminohexanoate	187.21638	MBZWIPOSTWTKSV-UHFFFAOYSA-M	InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1	C8H15N2O3				kegg	C03846;	;formula	C8H15N2O3
chebi:58723				2-ammonio-2-deoxy-D-glucopyranose		InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6?/m1/s1	2-azaniumyl-2-deoxy-D-glucopyranose	180.17910	[NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O	D-glucosamine	C6H14NO5	MSWZFWKMSRAUBD-IVMDWMLBSA-O				formula	C6H14NO5
chebi:98157				2-[(3S,6aR,8R,10aR)-3-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N,N-dimethylacetamide		430.462	OUTWOBHUWTVFCP-MANSERQUSA-N	CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@H](CN2CC3=CC=C(C=C3)C(F)(F)F)O	C21H29F3N2O4	InChI=1S/C21H29F3N2O4/c1-25(2)20(28)9-17-7-8-18-19(30-17)13-29-12-16(27)11-26(18)10-14-3-5-15(6-4-14)21(22,23)24/h3-6,16-19,27H,7-13H2,1-2H3/t16-,17+,18+,19-/m0/s1				lincs	LSM-9536;	;formula	C21H29F3N2O4
chebi:50556				hydrogen trithiocarbonate		sulfanidodisulfidocarbonate(1-)	CHS3	InChI=1S/CH2S3/c2-1(3)4/h(H2,2,3,4)/p-1	SC([S-])=S	109.21664	HIZCIEIDIFGZSS-UHFFFAOYSA-M				gmelin	239755;	;formula	CHS3
chebi:65702				cyathusal A		330.28890	9,10-dihydroxy-8-methoxy-1-oxo-3-[(1E)-prop-1-en-1-yl]-1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde	COc1c(O)c(O)c-2c(COc3cc(\\C=C\\C)oc(=O)c-23)c1C=O	SHZXMBWJQUATLH-ONEGZZNKSA-N	C17H14O7	InChI=1S/C17H14O7/c1-3-4-8-5-11-13(17(21)24-8)12-10(7-23-11)9(6-18)16(22-2)15(20)14(12)19/h3-6,19-20H,7H2,1-2H3/b4-3+		chebi:35618	chebi:18946	chebi:33855	chebi:37407		pmid	17511503;	;formula	C17H14O7;	;reaxys	11195425
chebi:38426				(2E,4Z)-5-carboxy-2,4,5-trichloropenta-2,4-dienoate		OC(=O)C(\\Cl)=C(Cl)/C=C(/Cl)C([O-])=O	InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-1/b3-1+,4-2-	AHDWVTPNJCBFTN-TZFCGSKZSA-M	C6H2Cl3O4	(2E,4Z)-5-carboxy-2,4,5-trichloropenta-2,4-dienoate	244.43578		chebi:38427		formula	C6H2Cl3O4
chebi:69337				bigelovin		C17H20O5	(3aR,4S,4aR,7aR,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl acetate	304.33770	6alpha,8alpha-dihydroxy-4-oxo-ambrosa-2,11(13)-dien-12-oic acid-12,8-lactone acetate	InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1	C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)[C@@]2(C)[C@H]1C=CC2=O	DCNRYQODUSSOKC-MMLVVLEOSA-N		chebi:47622	chebi:3992	chebi:37581	chebi:37667		cas	3668-14-2;	;reaxys	1295049;	;formula	C17H20O5;	;pmid	19107858	21894898	23231968	24118350	8657753
chebi:100669				N-[(1R,3S,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C31H30N2O7	C1CN(CC2=CC=CC=C21)C(=O)C[C@@H]3C[C@H]4[C@@H]([C@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)C6=CC7=C(C=C6)OCO7	DMKXNQOLMYQXCN-HHGBJQJNSA-N	542.580	InChI=1S/C31H30N2O7/c34-16-28-30-24(13-22(39-28)14-29(35)33-10-9-18-3-1-2-4-20(18)15-33)23-12-21(6-8-25(23)40-30)32-31(36)19-5-7-26-27(11-19)38-17-37-26/h1-8,11-12,22,24,28,30,34H,9-10,13-17H2,(H,32,36)/t22-,24+,28+,30-/m0/s1				lincs	LSM-12043;	;formula	C31H30N2O7
chebi:92266				N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide		CVOBEMOTLSOHCL-UHFFFAOYSA-N	InChI=1S/C18H17N3O2S2/c1-10(22)19-17-16(18-20-13-5-3-4-6-14(13)24-18)12-7-8-21(11(2)23)9-15(12)25-17/h3-6H,7-9H2,1-2H3,(H,19,22)	C18H17N3O2S2	CC(=O)NC1=C(C2=C(S1)CN(CC2)C(=O)C)C3=NC4=CC=CC=C4S3	371.479				lincs	LSM-2321;	;formula	C18H17N3O2S2
chebi:129996				2-cyclopropyl-1-[(1S)-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		423.549	BWIWIZKOACBQIG-OAQYLSRUSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)CC5CC5)CC6CC6)CO	InChI=1S/C25H33N3O3/c1-26-20-10-18(31-2)7-8-19(20)23-24(26)21(12-29)27(11-17-5-6-17)13-25(23)14-28(15-25)22(30)9-16-3-4-16/h7-8,10,16-17,21,29H,3-6,9,11-15H2,1-2H3/t21-/m1/s1	C25H33N3O3				lincs	LSM-41547;	;formula	C25H33N3O3
chebi:116848				2'-deoxycytidine 5'-monophosphate dimer		YOEWMTAQODYVBU-FKZCKFKWSA-N	614.395	2'-deoxycytidine 5'-phosphate dimer	C18H28N6O14P2	dCMP dimer	InChI=1S/C18H28N6O14P2/c19-15-11-12-14(13(11)23(17(27)21-15)9-1-5(25)7(37-9)3-35-39(29,30)31)24(18(28)22-16(12)20)10-2-6(26)8(38-10)4-36-40(32,33)34/h5-14,25-26H,1-4H2,(H2,19,21,27)(H2,20,22,28)(H2,29,30,31)(H2,32,33,34)/t5-,6-,7+,8+,9+,10+,11?,12?,13?,14?/m0/s1	C12C(C3C1N(C(N=C3N)=O)[C@@H]4O[C@@H]([C@H](C4)O)COP(=O)(O)O)C(=NC(N2[C@@H]5O[C@@H]([C@H](C5)O)COP(=O)(O)O)=O)N	4,5-diamino-1,8-bis(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1,4a,4b,8,8a,8b-hexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,7-dione		chebi:18326		formula	C18H28N6O14P2
chebi:105569				5-(2-furanyl)-3-[2-methoxy-6-(4-methylphenyl)-3-pyridinyl]-1,2,4-oxadiazole		InChI=1S/C19H15N3O3/c1-12-5-7-13(8-6-12)15-10-9-14(18(20-15)23-2)17-21-19(25-22-17)16-4-3-11-24-16/h3-11H,1-2H3	PWKQDVVKYZCFLE-UHFFFAOYSA-N	CC1=CC=C(C=C1)C2=NC(=C(C=C2)C3=NOC(=N3)C4=CC=CO4)OC	C19H15N3O3	333.341				lincs	LSM-16932;	;formula	C19H15N3O3
chebi:83358				N-stearoylsphingosine-1-phosphocholine		CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCCCCC	sphingomyelin (d18:1/18:0)	C18 Sphingomyelin	stearoyl sphingomyelin	N-octadecanoylsphing-4-enine-1-phosphocholine	2,3-Sppc	SM(d18:1/18:0)	InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m0/s1	2,3-(N-Steroylsphingosyl)-1-phosphocholine	N-(octadecanoyl)-sphing-4-enine-1-phosphocholine	N-octadecanoylsphingosine-1-phosphocholine	LKQLRGMMMAHREN-YJFXYUILSA-N	(2S,3R,4E)-3-hydroxy-2-(stearoylamino)octadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate	731.08130	C41H83N2O6P	N-stearoylsphing-4-enine-1-phosphocholine	(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate		chebi:72518	chebi:17636		cas	58909-84-5;	;hmdb	HMDB01348;	;reaxys	3641774;	;formula	C41H83N2O6P;	;lipid_maps_instance	LMSP03010001
chebi:121358				6-methyl-7-[2-nitro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-cyclopenta[c][1]benzopyran-4-one		C20H14F3NO5	InChI=1S/C20H14F3NO5/c1-10-16(8-6-13-12-3-2-4-14(12)19(25)29-18(10)13)28-17-7-5-11(20(21,22)23)9-15(17)24(26)27/h5-9H,2-4H2,1H3	CC1=C(C=CC2=C1OC(=O)C3=C2CCC3)OC4=C(C=C(C=C4)C(F)(F)F)[N+](=O)[O-]	HQIBXJYVNKFCBC-UHFFFAOYSA-N	405.325				lincs	LSM-32801;	;formula	C20H14F3NO5
chebi:118303				1-[(2S,3R,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)-3-oxanyl]-3-(4-fluorophenyl)urea		311.352	C1C[C@H]([C@H](O[C@H]1CCN)CO)NC(=O)NC2=CC=C(C=C2)F	C15H22FN3O3	InChI=1S/C15H22FN3O3/c16-10-1-3-11(4-2-10)18-15(21)19-13-6-5-12(7-8-17)22-14(13)9-20/h1-4,12-14,20H,5-9,17H2,(H2,18,19,21)/t12-,13-,14-/m1/s1	PNFPPQXPTKVRON-MGPQQGTHSA-N				lincs	LSM-29752;	;formula	C15H22FN3O3
chebi:51314				fluoroethene		fluoroethylene	monofluoroethylene	XUCNUKMRBVNAPB-UHFFFAOYSA-N	FC=C	46.04362	InChI=1S/C2H3F/c1-2-3/h2H,1H2	C2H3F	1-fluoroethylene	fluoroethene	monofluoroethene	vinyl fluoride				cas	75-02-5;	;beilstein	1731574;	;kegg	C19185;	;gmelin	130238;	;formula	C2H3F
chebi:109822				3H-benzo[e]indole-2-carboxylic acid		211.217	C1=CC=C2C(=C1)C=CC3=C2C=C(N3)C(=O)O	InChI=1S/C13H9NO2/c15-13(16)12-7-10-9-4-2-1-3-8(9)5-6-11(10)14-12/h1-7,14H,(H,15,16)	PZHFTOALJLZERX-UHFFFAOYSA-N	C13H9NO2		chebi:46867		lincs	LSM-21250;	;formula	C13H9NO2
chebi:6625				Macoline		InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)17-29-35-25(13-15-39(29,2)3)20-34(43-5)36(41)37(35)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1	COc1cc2CCN(C)[C@H]3Cc4ccc(O)c(Oc5ccc(C[C@@H]6c7c(CC[N+]6(C)C)cc(OC)c(O)c7Oc1cc23)cc5)c4	MRNNKFDOEWDVRD-URLMMPGGSA-O	Macoline	609.733	C37H41N2O6				cas	66216-59-9;	;kegg	C09580;	;knapsack	C00001884;	;formula	C37H41N2O6
chebi:103386				N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		596.759	InChI=1S/C33H48N4O6/c1-22(2)34-33(41)36(6)20-30-23(3)19-37(24(4)21-38)32(40)28-18-27(35-31(39)26-13-8-7-9-14-26)15-16-29(28)43-25(5)12-10-11-17-42-30/h7-9,13-16,18,22-25,30,38H,10-12,17,19-21H2,1-6H3,(H,34,41)(H,35,39)/t23-,24+,25-,30+/m0/s1	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	C33H48N4O6	JZEVKSWSVNZKOH-YDXRHMNESA-N		chebi:24995		lincs	LSM-14730;	;formula	C33H48N4O6
chebi:100107				1-cyclohexyl-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea		381.467	C1CCC(CC1)NC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)N3CCOCC3	InChI=1S/C19H31N3O5/c23-13-17-16(21-19(25)20-14-4-2-1-3-5-14)7-6-15(27-17)12-18(24)22-8-10-26-11-9-22/h6-7,14-17,23H,1-5,8-13H2,(H2,20,21,25)/t15-,16+,17-/m0/s1	RNIDAHWWXILMTD-BBWFWOEESA-N	C19H31N3O5				lincs	LSM-11486;	;formula	C19H31N3O5
chebi:35866				5beta-cholest-7-ene		InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h13,19-21,23-25H,6-12,14-18H2,1-5H3/t20-,21+,23-,24+,25+,26+,27-/m1/s1	370.65414	C27H46	APXXTQNUGVCUBV-DMIXWWBTSA-N	[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])C1=CC2)[C@H](C)CCCC(C)C	5beta-cholest-7-ene		chebi:23178		beilstein	5279695;	;formula	C27H46
chebi:92546				6-[[[1-(4-propan-2-ylphenyl)-5-tetrazolyl]thio]methyl]-1,3,5-triazine-2,4-diamine		InChI=1S/C14H17N9S/c1-8(2)9-3-5-10(6-4-9)23-14(20-21-22-23)24-7-11-17-12(15)19-13(16)18-11/h3-6,8H,7H2,1-2H3,(H4,15,16,17,18,19)	CC(C)C1=CC=C(C=C1)N2C(=NN=N2)SCC3=NC(=NC(=N3)N)N	HIXFBQMTPPZSPM-UHFFFAOYSA-N	C14H17N9S	343.412				lincs	LSM-2682;	;formula	C14H17N9S
chebi:15968		chebi:11797	chebi:20026	chebi:1507		3-guanidinopropanoic acid		KMXXSJLYVJEBHI-UHFFFAOYSA-N	beta-GPA	N-[amino(imino)methyl]-beta-alanine	3-carbamimidamidopropanoic acid	C4H9N3O2	InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)	131.13320	3-Guanidinopropanoate	3-guanidinopropanoic acid	NC(=N)NCCC(O)=O	beta-guanidinopropionic acid				wikipedia	Guanidinopropionic_acid;	;kegg	C03065;	;hmdb	HMDB13222;	;formula	C4H9N3O2;	;cas	353-09-3;	;pmid	23326362	7491263	7900770	19358571;	;reaxys	1705262
chebi:128000				(1R)-N-(2-fluorophenyl)-1'-[(2-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)C(=O)C5=CC=CC=C5F)C(=O)NC6=CC=CC=C6F)CO	532.539	InChI=1S/C29H26F2N4O4/c1-39-17-10-11-19-23(12-17)32-26-24(13-36)35(28(38)33-22-9-5-4-8-21(22)31)16-29(25(19)26)14-34(15-29)27(37)18-6-2-3-7-20(18)30/h2-12,24,32,36H,13-16H2,1H3,(H,33,38)/t24-/m0/s1	C29H26F2N4O4	CNJMUKHVAPJYSK-DEOSSOPVSA-N				lincs	LSM-39556;	;formula	C29H26F2N4O4
chebi:53367				1-benzyl-2-chloromethylimidazole hydrochloride		243.13200	C11H12Cl2N2	[H+].[Cl-].ClCc1nccn1Cc1ccccc1	IOOCHXMDSFPOGL-UHFFFAOYSA-N	InChI=1S/C11H11ClN2.ClH/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10;/h1-7H,8-9H2;1H	1-benzyl-2-(chloromethyl)-1H-imidazole hydrochloride	chlormethylimidazoline HCl	C11H11ClN2.HCl				beilstein	3723578;	;formula	C11H12Cl2N2	C11H11ClN2.HCl
chebi:125086				(1S,5R)-7-[4-(4-methoxyphenyl)phenyl]-3-(2-methylphenyl)sulfonyl-3,6-diazabicyclo[3.1.1]heptane		CC1=CC=CC=C1S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)OC	C25H26N2O3S	InChI=1S/C25H26N2O3S/c1-17-5-3-4-6-24(17)31(28,29)27-15-22-25(23(16-27)26-22)20-9-7-18(8-10-20)19-11-13-21(30-2)14-12-19/h3-14,22-23,25-26H,15-16H2,1-2H3/t22-,23+,25?	434.553	RDVVUHRXGYCHJL-HCGNOCCLSA-N				lincs	LSM-36548;	;formula	C25H26N2O3S
chebi:111922				N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide		C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C	469.531	InChI=1S/C25H31N3O6/c1-15-11-26-16(2)13-32-20-8-6-18(10-19(20)25(30)28(3)12-23(15)31-4)27-24(29)17-5-7-21-22(9-17)34-14-33-21/h5-10,15-16,23,26H,11-14H2,1-4H3,(H,27,29)/t15-,16+,23-/m1/s1	C25H31N3O6	WNEJENAGGFCDCH-VBURHUQHSA-N		chebi:24995		lincs	LSM-23335;	;formula	C25H31N3O6
chebi:8403				Previtamin D(3)		384.639	YUGCAAVRZWBXEQ-WHTXLNIXSA-N	Previtamin D(3)	InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26+,27-/m1/s1	C27H44O	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(=CCC[C@]12C)\\C=C/C1=C(C)CC[C@H](O)C1				cas	1173-13-3;	;kegg	C07711;	;formula	C27H44O
chebi:122805				N-[(5R,6R,9R)-5-methoxy-8-[(4-methoxyphenyl)methyl]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		483.601	C27H37N3O5	PBVUUWJEAMTKEB-UDCNLSRBSA-N	InChI=1S/C27H37N3O5/c1-18-14-30(15-21-7-10-23(33-5)11-8-21)19(2)17-35-25-13-22(28-20(3)31)9-12-24(25)27(32)29(4)16-26(18)34-6/h7-13,18-19,26H,14-17H2,1-6H3,(H,28,31)/t18-,19-,26+/m1/s1	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=C(C=C3)OC		chebi:24995		lincs	LSM-34248;	;formula	C27H37N3O5
chebi:38955				chimonanthine		346.46880	1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole	C22H26N4	InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3	CN1CCC2(C1Nc1ccccc21)C12CCN(C)C1Nc1ccccc21	HOYXPMHLHJOGHD-UHFFFAOYSA-N				beilstein	1229276;	;reaxys	1229276;	;formula	C22H26N4
chebi:41623				(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl 1,4'-bipiperidine-1'-carboxylate		C33H38N4O6	586.67818	(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl 1,4'-bipiperidine-1'-carboxylate	(4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4'-BIPIPERIDINE-1'-CARBOXYLATE		chebi:48627		pdbechem	CP0;	;formula	C33H38N4O6
chebi:131894				N-arachidonoylethanolamine phosphate(2-)		PZPHIQQEQWCEGG-DOFZRALJSA-L	N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-ethanolamine phosphate	C22H36NO5P	N(CCOP([O-])(=O)[O-])C(CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)=O	InChI=1S/C22H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28-29(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H2,25,26,27)/p-2/b7-6-,10-9-,13-12-,16-15-	425.500				pmid	26091040;	;formula	C22H36NO5P
chebi:70711				eribulin(1+)		2-(3-azaniumyl-2-hydroxypropyl)hexacosahydro-3-methoxy-26-methyl-20,27-bis(methylene)11,15-18,21-24,28-triepoxy-7,9-ethano-12,15-methano-9H,15H-furo(3,2-i)furo(2',3'-5,6)pyrano(4,3-b)(1,4)dioxacyclopentacosin-5-(4H)-one	InChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3/p+1/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+/m1/s1	C40H60NO11	UFNVPOGXISZXJD-JBQZKEIOSA-O	730.90450	eribulin cation	[H][C@@]12CC[C@]3([H])O[C@@]([H])(CC[C@@]45C[C@]6([H])O[C@]7([H])[C@@]([H])(O[C@@]8([H])CC[C@]([H])(CC(=O)C[C@]9([H])[C@@H](OC)[C@@H](C[C@H](O)C[NH3+])O[C@@]9([H])C[C@@]([H])(O1)C(=C)[C@H](C)C2)O[C@]8([H])[C@]7([H])O4)[C@H]6O5)CC3=C				formula	C40H60NO11
chebi:7493				nedocromil sodium		JQEKDNLKIVGXAU-UHFFFAOYSA-L	disodium 9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylate	C19H15NNa2O7	[Na+].[Na+].CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C([O-])=O)C([O-])=O	C19H15NO7.2Na	InChI=1S/C19H17NO7.2Na/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11;;/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26);;/q;2*+1/p-2	415.30448				cas	69049-74-7;	;drugbank	DB00716;	;kegg	D00527;	;beilstein	4836698;	;formula	C19H15NO7.2Na	C19H15NNa2O7
chebi:29651				neoabietadiene		[H][C@]12CCC(C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C)=C(C)C	272.46810	C20H32	abieta-8(14),13(15)-diene	InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13,17-18H,6-12H2,1-5H3/t17-,18-,20+/m0/s1	MRRHSEMHYVQUFK-CMKODMSKSA-N	neoabietadiene	Neoabietadiene		chebi:50072		kegg	C11880;	;formula	C20H32;	;lipid_maps_instance	LMPR0104050003;	;cas	57119-12-7;	;metacyc	CPD-8696;	;reaxys	8856681
chebi:32039				Pranazepide		C26H19FN4O2	Pranazepide	FK 480				cas	150408-73-4;	;kegg	D01858;	;formula	C26H19FN4O2
chebi:8987				SK&F 91581		C8H14N4S	RGIDMSNTKAZSFO-UHFFFAOYSA-N	InChI=1S/C8H14N4S/c1-9-8(13)11-4-2-3-7-5-10-6-12-7/h5-6H,2-4H2,1H3,(H,10,12)(H2,9,11,13)	SK&F 91581	CNC(=S)NCCCc1c[nH]cn1	198.290				cas	34970-65-5;	;kegg	C11799;	;formula	C8H14N4S
chebi:40362				3-(alpha-D-galactopyranosyloxy)-N-(2-morpholin-4-ylpropyl)-5-nitrobenzamide		CBPMHEKCQNCVNT-QTVCLEQKSA-N	(3-NITRO-5-(3-MORPHOLIN-4-YL-PROPYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE	3-(alpha-D-galactopyranosyloxy)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide	[H]OC([H])([H])[C@@]1([H])O[C@]([H])(Oc2c([H])c(c([H])c(c2[H])[N+]([O-])=O)C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]	InChI=1S/C20H29N3O10/c24-11-15-16(25)17(26)18(27)20(33-15)32-14-9-12(8-13(10-14)23(29)30)19(28)21-2-1-3-22-4-6-31-7-5-22/h8-10,15-18,20,24-27H,1-7,11H2,(H,21,28)/t15-,16+,17+,18-,20+/m1/s1	C20H29N3O10	471.45848		chebi:46953	chebi:22702		pdbechem	A32;	;formula	C20H29N3O10
chebi:114027				(2R,3R)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		KSFWKEJSKQZBOG-QAAVFVPKSA-N	InChI=1S/C32H37N3O4/c1-22-18-35(23(2)21-36)32(38)29-16-26(11-10-24(3)37)17-33-31(29)39-30(22)20-34(4)19-25-12-14-28(15-13-25)27-8-6-5-7-9-27/h5-9,12-17,22-24,30,36-37H,18-21H2,1-4H3/t22-,23+,24+,30+/m1/s1	527.655	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO	C32H37N3O4				lincs	LSM-25459;	;formula	C32H37N3O4
chebi:125483				N-(2-aminophenyl)-6-methyl-3-pyridinecarboxamide		227.262	CC1=NC=C(C=C1)C(=O)NC2=CC=CC=C2N	DHAYCJKIDULNGA-UHFFFAOYSA-N	C13H13N3O	InChI=1S/C13H13N3O/c1-9-6-7-10(8-15-9)13(17)16-12-5-3-2-4-11(12)14/h2-8H,14H2,1H3,(H,16,17)				lincs	LSM-36981;	;formula	C13H13N3O
chebi:123362				4-(benzenesulfonyl)-1-[(4-chlorophenyl)methyl]-4-piperidinecarboxylic acid ethyl ester		421.939	C21H24ClNO4S	RDQPGXJOUZSIHR-UHFFFAOYSA-N	CCOC(=O)C1(CCN(CC1)CC2=CC=C(C=C2)Cl)S(=O)(=O)C3=CC=CC=C3	InChI=1S/C21H24ClNO4S/c1-2-27-20(24)21(28(25,26)19-6-4-3-5-7-19)12-14-23(15-13-21)16-17-8-10-18(22)11-9-17/h3-11H,2,12-16H2,1H3				lincs	LSM-34804;	;formula	C21H24ClNO4S
chebi:86785				lignin cw compound-252		InChI=1S/C17H18O3/c1-19-17-12-14(8-5-11-18)9-10-16(17)20-13-15-6-3-2-4-7-15/h2-10,12,18H,11,13H2,1H3/b8-5+	C17H18O3	YZKVLNRJHHHUMC-VMPITWQZSA-N	COC=1C=C(\\C=C\\CO)C=CC1OCC2=CC=CC=C2	270.125594436				formula	C17H18O3
chebi:83032				4-O-beta-D-glucosyl-trans-4-coumaric acid		LJFYQZQUAULRDF-FDGSXQGBSA-N	OC[C@H]1O[C@@H](Oc2ccc(\\C=C\\C(O)=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	326.29860	C15H18O8	trans-p-Coumaric acid 4-glucoside	trans-beta-D-glucosyl-4-hydroxycinnamic acid	3-(4-(beta-D-Glucopyranosyloxy)phenyl)-2-Propenoic acid	InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3+/t10-,12-,13+,14-,15-/m1/s1	(2E)-3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylic acid	4-O-beta-D-Glucosyl-4-coumaric acid	4-O-beta-D-glucosyl-4-hydroxycinnamic acid	(2E)-3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid	4-O-[4-(2-Carboxyvinyl)phenyl]-beta-D-glucopyranose		chebi:17335		cas	14364-05-7;	;hmdb	HMDB39509;	;reaxys	3563646;	;formula	C15H18O8;	;metacyc	CPD-457
chebi:88753				CE(22:1(13Z))		Cholesterol 1-erucoic acid	CE(22:1w9/0:0)	Cholesteryl 1-(13Z-docosenoic acid)	Cholesterol 1-erucoate	Cholesteryl 1-(13Z-docosenoic acid	Cholesterol Ester(22:1w9/0:0)	Cholesteryl 1-(13Z-docosenoate)	O([C@@H]1CC=2[C@@](C3C(C4[C@@](C(CC4)[C@@H](CCCC(C)C)C)(CC3)C)CC2)(CC1)C)C(CCCCCCCCCCC/C=C\\CCCCCCCC)=O	(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (13Z)-docos-13-enoate	707.208	Cholesterol Ester(22:1n9/0:0)	Cholesterol 1-(13Z-docosenoic acid	InChI=1S/C49H86O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h14-15,30,39-40,42-46H,7-13,16-29,31-38H2,1-6H3/b15-14-/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1	Cholesteryl 1-erucoic acid	Cholesterol 1-(13Z-docosenoate)	1-Erucoyl-cholesterol	CE(22:1n9/0:0)	Cholesterol Ester(22:1/0:0)	CE(22:1/0:0)	22:1(13Z) Cholesterol ester	Cholesterol 1-(13Z-docosenoate	Cholesteryl 1-(13Z-docosenoate	Cholesteryl 1-erucoate	SQHUGNAFKZZXOT-JWTURFAQSA-N	Cholesterol Ester(22:1)	CE(22:1)	C49H86O2	Cholesterol 1-(13Z-docosenoic acid)		chebi:17002		hmdb	HMDB10372;	;pmid	21359215;	;formula	C49H86O2
chebi:130111				[(1R,2aR,8bR)-2-(benzenesulfonyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-1-yl]methanol		C18H20N2O3S	MGMULPPYCMIXAA-OKZBNKHCSA-N	344.430	InChI=1S/C18H20N2O3S/c1-19-11-16-18(14-9-5-6-10-15(14)19)17(12-21)20(16)24(22,23)13-7-3-2-4-8-13/h2-10,16-18,21H,11-12H2,1H3/t16-,17-,18+/m0/s1	CN1C[C@H]2[C@H]([C@@H](N2S(=O)(=O)C3=CC=CC=C3)CO)C4=CC=CC=C41				lincs	LSM-41661;	;formula	C18H20N2O3S
chebi:69711				Nocazoline A		193.19920	KSWPNAGSVMAXMO-SSDOTTSWSA-N	OC[C@@H]1COC(=N1)c1ccccc1O	(R)-2-(2-hydroxyphenyl)-4-hydroxymethyl-4,5-dihydrooxazole	InChI=1S/C10H11NO3/c12-5-7-6-14-10(11-7)8-3-1-2-4-9(8)13/h1-4,7,12-13H,5-6H2/t7-/m1/s1	C10H11NO3				chemspider	26636558;	;pmid	21958359;	;formula	C10H11NO3
chebi:116096				1-(3,4-dichlorophenyl)-3-(1,3,5-trimethyl-4-pyrazolyl)urea		InChI=1S/C13H14Cl2N4O/c1-7-12(8(2)19(3)18-7)17-13(20)16-9-4-5-10(14)11(15)6-9/h4-6H,1-3H3,(H2,16,17,20)	C13H14Cl2N4O	CC1=C(C(=NN1C)C)NC(=O)NC2=CC(=C(C=C2)Cl)Cl	313.183	DKMZNLLUOHHFOR-UHFFFAOYSA-N				lincs	LSM-27552;	;formula	C13H14Cl2N4O
chebi:128449				1-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea		InChI=1S/C35H55N5O6/c1-23-19-40(24(2)22-41)34(42)30-18-29(36-35(43)37-33-26(4)38-46-27(33)5)15-16-31(30)45-25(3)12-10-11-17-44-32(23)21-39(6)20-28-13-8-7-9-14-28/h15-16,18,23-25,28,32,41H,7-14,17,19-22H2,1-6H3,(H2,36,37,43)/t23-,24+,25+,32+/m1/s1	OEXHVNKOXFJQTP-OWNVZFKLSA-N	641.842	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4CCCCC4	C35H55N5O6		chebi:24995		lincs	LSM-40004;	;formula	C35H55N5O6
chebi:118836				N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3-oxanyl]-2-(2-pyridinyl)acetamide		390.477	InChI=1S/C20H30N4O4/c1-23-8-10-24(11-9-23)20(27)13-16-5-6-17(18(14-25)28-16)22-19(26)12-15-4-2-3-7-21-15/h2-4,7,16-18,25H,5-6,8-14H2,1H3,(H,22,26)/t16-,17+,18+/m0/s1	CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)CC3=CC=CC=N3	C20H30N4O4	HBUPPCLFCIMQJL-RCCFBDPRSA-N				lincs	LSM-30285;	;formula	C20H30N4O4
chebi:97410				LSM-8789		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H](CC4=CC=CC=C4)N(C)C)[C@@H](C)CO	557.724	InChI=1S/C34H43N3O4/c1-24-20-37(25(2)22-38)33(39)30-18-12-11-17-29(30)28-16-10-9-15-27(28)23-41-32(24)21-36(5)34(40)31(35(3)4)19-26-13-7-6-8-14-26/h6-18,24-25,31-32,38H,19-23H2,1-5H3/t24-,25+,31+,32+/m1/s1	ZQFGNRPCSITOFH-IYJCOAAISA-N	C34H43N3O4				lincs	LSM-8789;	;formula	C34H43N3O4
chebi:59473				3,6-di-O-methyl-beta-D-glucose		COC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OC)[C@@H]1O	3,6-di-O-methyl-beta-D-glucopyranose	208.20900	C8H16O6	HXTJYTSBXOATMS-UIAUGNHASA-N	Mycobacterium leprae PGL-1 outer monosaccharide	InChI=1S/C8H16O6/c1-12-3-4-5(9)7(13-2)6(10)8(11)14-4/h4-11H,3H2,1-2H3/t4-,5-,6-,7+,8-/m1/s1				beilstein	1908864;	;pmid	9465158;	;formula	C8H16O6
chebi:117060				LSM-28507		InChI=1S/C14H8N4O3S/c15-7-8(13(19)11-5-6-12(22-11)18(20)21)14-16-9-3-1-2-4-10(9)17-14/h1-6,8H,(H,16,17)	C14H8N4O3S	C1=CC=C2C(=C1)NC(=N2)C(C#N)C(=O)C3=CC=C(S3)[N+](=O)[O-]	312.305	LTSNJDPUVBCHMP-UHFFFAOYSA-N				lincs	LSM-28507;	;formula	C14H8N4O3S
chebi:16766		chebi:1799	chebi:20448	chebi:20329	chebi:11971		4-carboxymethyl-4-methylbut-2-en-1,4-olide		(2-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetic acid	4-methylmuconolactone	4-Methylmuconolactone	InChI=1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)	FIKLRROSHXQNFN-UHFFFAOYSA-N	4-Carboxymethyl-4-methylbut-2-en-1,4-olide	CC1(CC(O)=O)OC(=O)C=C1	5-carboxymethyl-5-methylfuran-2(5H)-one	156.13602	C7H8O4		chebi:23730		um-bbd_compid	c0209;	;kegg	C04559;	;formula	C7H8O4
chebi:132037				triacylglycerol 58:5		TG(58:5)	TAG 58:5	937.509	C(C(OC(*)=O)COC(=O)*)OC(=O)*	C61H108O6		chebi:17855		formula	C61H108O6
chebi:70962				beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-\{alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)\}-beta-D-Man-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc		1787.62960	6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc	alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-2-beta-D-glucosaminsyl-(1->2)-alpha-D-mannosyl-(1->6)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc	alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-[beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-{alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)}-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	InChI=1S/C68H114N4O50/c1-15-33(85)42(94)47(99)63(105-15)119-55-32(72-19(5)84)62(113-27(13-80)54(55)118-65-49(101)44(96)35(87)21(7-74)108-65)121-57-45(97)36(88)22(8-75)109-67(57)104-14-28-38(90)56(50(102)66(114-28)117-53-26(12-79)111-60(30(40(53)92)70-17(3)82)115-51-24(10-77)106-59(103)29(39(51)91)69-16(2)81)120-68-58(46(98)37(89)23(9-76)110-68)122-61-31(71-18(4)83)41(93)52(25(11-78)112-61)116-64-48(100)43(95)34(86)20(6-73)107-64/h15,20-68,73-80,85-103H,6-14H2,1-5H3,(H,69,81)(H,70,82)(H,71,83)(H,72,84)/t15-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47-,48+,49+,50-,51+,52+,53+,54+,55+,56-,57-,58-,59+,60-,61-,62-,63-,64-,65-,66-,67-,68+/m0/s1	VKTMBXNJTNXLJU-RQCAQEIHSA-N	C68H114N4O50	Galbeta1-4GlcNAcbeta1-2Manalpha1-3(Fucalpha1-3(Galbeta1-4)GlcNAcbeta1-2Manalpha1-6)Manbeta1-4GlcNAcbeta1-4GlcNAcbeta	beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-{alpha-L-Fuc-(1->3)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc				pmid	19443021;	;formula	C68H114N4O50
chebi:92154				N-[4-cyano-2-(1-naphthalenyl)-5-oxazolyl]acetamide		C16H11N3O2	YWRKZGLXOGEWFF-UHFFFAOYSA-N	InChI=1S/C16H11N3O2/c1-10(20)18-16-14(9-17)19-15(21-16)13-8-4-6-11-5-2-3-7-12(11)13/h2-8H,1H3,(H,18,20)	277.278	CC(=O)NC1=C(N=C(O1)C2=CC=CC3=CC=CC=C32)C#N				lincs	LSM-2178;	;formula	C16H11N3O2
chebi:120502				3-(2-furanyl)-N-(3-pyridinyl)-2-propenamide		C12H10N2O2	C1=CC(=CN=C1)NC(=O)C=CC2=CC=CO2	214.220	InChI=1S/C12H10N2O2/c15-12(6-5-11-4-2-8-16-11)14-10-3-1-7-13-9-10/h1-9H,(H,14,15)	ZETGWKCJXLTOQB-UHFFFAOYSA-N				lincs	LSM-31945;	;formula	C12H10N2O2
chebi:112276				N-[[[(4-fluorophenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]-2-furancarboxamide		C13H10FN3O3S	C1=COC(=C1)C(=O)NC(=S)NNC(=O)C2=CC=C(C=C2)F	InChI=1S/C13H10FN3O3S/c14-9-5-3-8(4-6-9)11(18)16-17-13(21)15-12(19)10-2-1-7-20-10/h1-7H,(H,16,18)(H2,15,17,19,21)	307.302	OHSHOWVQMFXDNB-UHFFFAOYSA-N				lincs	LSM-23688;	;formula	C13H10FN3O3S
chebi:132581				phosphatidylcholine 42:11		C50H78NO8P	PC(42:11)	GPCho(42:11)	311.226	PC 42:11	[C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]	Phosphatidylcholine(42:11)		chebi:57643		formula	C50H78NO8P
chebi:66246				TMC-95B		CC[C@@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)[C@@]3(O)[C@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N\\C=C/C	(10S,11R,12S,15S,18S)-15-(2-amino-2-oxoethyl)-10,11,23-trihydroxy-18-{[(3R)-3-methyl-2-oxopentanoyl]amino}-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0(2,7).0(6,10)]tetracosa-1(24),2,4,6,20,22-hexaene-12-carboxamide	C33H38N6O10	InChI=1S/C33H38N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h4,6-12,15,20-21,25,27,40,43,49H,5,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)/b11-4-/t15-,20+,21+,25+,27-,33+/m1/s1	ZIAXNZCTODBCKW-NKGUOCGVSA-N	678.68900		chebi:35681	chebi:24995	chebi:26878		pmid	10814045;	;formula	C33H38N6O10;	;reaxys	9110473
chebi:63267				beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc6S(2-)		457.36400	C14H19NO14S	BUJZTFINDCQRGP-MUODBDBBSA-L	beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc6S	2-acetamido-2-deoxy-6-O-sulfonato-beta-D-galactopyranos-3-O-yl 4-deoxy-alpha-L-threo-hex-4-enopyranuronate	InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1	CC(=O)N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O		chebi:57878		pmid	19416976;	;formula	C14H19NO14S
chebi:62543				3-oxotetradecanoyl-CoA(4-)		3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}	IQNFBGHLIVBNOU-QSGBVPJFSA-J	3-oxo-myristoyl-CoA(4-)	InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-4/t24-,28-,29-,30+,34-/m1/s1	C35H56N7O18P3S	CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	3-oxotetradecanoyl-CoA	3-oxomyristoyl-CoA(4-)	987.84200				metacyc	CPD-10284;	;formula	C35H56N7O18P3S
chebi:75822				(8S,9S)-epoxy-(10R)-hydroxyicosa-(5Z,11Z,14Z)-trienoic acid		CCCCC\\C=C/C\\C=C/[C@H](O)[C@H]1O[C@H]1C\\C=C/CCCC(O)=O	C20H32O4	(5Z)-7-{(2S,3R)-3-[(1S,2Z,5Z)-1-hydroxyundeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoic acid	WWOUHSVXNYZFBQ-MCRRFWBCSA-N	336.46570	InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-11-14-17(21)20-18(24-20)15-12-9-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/b7-6-,12-9-,14-11-/t17-,18-,20+/m0/s1		chebi:26208	chebi:15904	chebi:24654	chebi:23899	chebi:61498		formula	C20H32O4
chebi:108288				2-methoxy-6-[4-[2-(4-morpholinyl)ethylamino]-1H-quinazolin-2-ylidene]-1-cyclohexa-2,4-dienone		C21H24N4O3	KEVPCDMNOAANSS-UHFFFAOYSA-N	InChI=1S/C21H24N4O3/c1-27-18-8-4-6-16(19(18)26)21-23-17-7-3-2-5-15(17)20(24-21)22-9-10-25-11-13-28-14-12-25/h2-8,23H,9-14H2,1H3,(H,22,24)	COC1=CC=CC(=C2NC3=CC=CC=C3C(=N2)NCCN4CCOCC4)C1=O	380.441				lincs	LSM-19665;	;formula	C21H24N4O3
chebi:50470				(R)-pyrrolidin-2-ylmethylamine		NC[C@H]1CCCN1	C5H12N2	100.16226	AUKXFNABVHIUAC-RXMQYKEDSA-N	1-[(2R)-pyrrolidin-2-yl]methanamine	InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m1/s1		chebi:50468		beilstein	4839749;	;formula	C5H12N2
chebi:63857				sulfacetamide(1-)		213.23400	SKIVFJLNDNKQPD-UHFFFAOYSA-M	acetyl[(4-aminophenyl)sulfonyl]azanide	sulfacetamide anion	CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	C8H9N2O3S	InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)/p-1				reaxys	3673976;	;formula	C8H9N2O3S
chebi:105926				5-(1H-benzimidazol-2-ylmethylidene)-3-(2-naphthalenyl)-2-sulfanylidene-4-thiazolidinone		InChI=1S/C21H13N3OS2/c25-20-18(12-19-22-16-7-3-4-8-17(16)23-19)27-21(26)24(20)15-10-9-13-5-1-2-6-14(13)11-15/h1-12H,(H,22,23)	C21H13N3OS2	C1=CC=C2C=C(C=CC2=C1)N3C(=O)C(=CC4=NC5=CC=CC=C5N4)SC3=S	GYGIPHJLPJQMGM-UHFFFAOYSA-N	387.480				lincs	LSM-17287;	;formula	C21H13N3OS2
chebi:132530				alpha-L-Rhap-(1->3)-beta-D-Glcp-O[CH2]2SH		C14H26O10S	alpha-L-Rha-(1-3)-beta-D-Glc-O(CH2)2SH	InChI=1S/C14H26O10S/c1-5-7(16)9(18)10(19)14(22-5)24-12-8(17)6(4-15)23-13(11(12)20)21-2-3-25/h5-20,25H,2-4H2,1H3/t5-,6+,7-,8+,9+,10+,11+,12-,13+,14-/m0/s1	2-sulfanylethyl 6-deoxy-alpha-L-mannopyranosyl-(1->3)-beta-D-glucopyranoside	Rhaalpha(1-3)Glcbeta-O[CH2]2SH	alpha-L-Rha-(1->3)-beta-D-Glc-O[CH2]2SH	2-mercaptoethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)OCCS	2-sulfanylethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside	2-mercaptoethyl alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranoside	2-sulfanylethyl alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranoside	2-sulfanylethyl 3-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside	KGBOVXGBAHYSDK-FMIKEGKCSA-N	386.417				pmid	27091615;	;formula	C14H26O10S
chebi:102666				LSM-14013		InChI=1S/C21H32N4O3/c1-23(2)10-4-9-22-21(28)19-15(13-26)17-12-24-16(5-3-6-18(24)27)20(19)25(17)11-14-7-8-14/h3,5-6,14-15,17,19-20,26H,4,7-13H2,1-2H3,(H,22,28)/t15-,17-,19+,20+/m0/s1	CN(C)CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=O)C=CC=C3[C@H]1N2CC4CC4)CO	C21H32N4O3	388.505	FYGCWFQCJMSVAD-SMMRIJLZSA-N		chebi:46770		lincs	LSM-14013;	;formula	C21H32N4O3
chebi:84269				(2S)-2-methylheptadecanoate		CCCCCCCCCCCCCCC[C@H](C)C([O-])=O	283.46980	InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20/h17H,3-16H2,1-2H3,(H,19,20)/p-1/t17-/m0/s1	(2S)-2-methylheptadecanoate	C18H35O2	IZUAKSAWRVFBPE-KRWDZBQOSA-M		chebi:83976	chebi:57560		formula	C18H35O2
chebi:116802				1-(3-methoxyphenyl)-2-[[4-methyl-5-[[(4-phenyl-2-thiazolyl)amino]methyl]-1,2,4-triazol-3-yl]thio]ethanone		451.567	C22H21N5O2S2	InChI=1S/C22H21N5O2S2/c1-27-20(12-23-21-24-18(13-30-21)15-7-4-3-5-8-15)25-26-22(27)31-14-19(28)16-9-6-10-17(11-16)29-2/h3-11,13H,12,14H2,1-2H3,(H,23,24)	CLJCLMSXOJHAFL-UHFFFAOYSA-N	CN1C(=NN=C1SCC(=O)C2=CC(=CC=C2)OC)CNC3=NC(=CS3)C4=CC=CC=C4		chebi:76224		lincs	LSM-28254;	;formula	C22H21N5O2S2
chebi:50756				acridone		9,10-Dihydro-9-oxoacridine	C13H9NO	195.21670	InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)	O=c1c2ccccc2[nH]c2ccccc12	9-Acridone	FZEYVTFCMJSGMP-UHFFFAOYSA-N	acridin-9(10H)-one	Acridanone		chebi:3992		wikipedia	Acridone;	;beilstein	7104;	;kegg	C20142;	;formula	C13H9NO;	;cas	578-95-0;	;reaxys	7104;	;pmid	24423939
chebi:29391				peroxybis(sulfanide)		bis(sulfidooxygenate)(O--O)(2-)	peroxybis(sulfanide)	dioxidanedithiolate	96.13080	O2S2	DBNJSZYFWVVQBO-UHFFFAOYSA-L	InChI=1S/H2O2S2/c3-1-2-4/h3-4H/p-2	[S-]OO[S-]	[SOOS](2-)		chebi:24837		formula	O2S2
chebi:8393				Prenyl caffeate		C14H16O4	InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+	TTYOHMFLCXENHR-GQCTYLIASA-N	248.275	Prenyl caffeate	CC(C)=CCOC(=O)\\C=C\\c1ccc(O)c(O)c1		chebi:24689		cas	118971-61-2;	;kegg	C10487;	;knapsack	C00002768;	;formula	C14H16O4
chebi:88466				(-)-Epicatechin sulfate		(3R)-2-(3,4-dihydroxyphenyl)-6,8-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl sulfate	WTXWEAXATVSZQX-AFYYWNPRSA-M	InChI=1S/C15H14O9S/c16-9-3-8-5-13(24-25(20,21)22)15(23-14(8)12(19)6-9)7-1-2-10(17)11(18)4-7/h1-4,6,13,15-19H,5H2,(H,20,21,22)/p-1/t13-,15?/m1/s1	(-)-epicatechin 3-sulphate	C15H13O9S	ECSul	OC1=CC(O)=C2OC(C3=CC=C(O)C(=C3)O)[C@@H](CC2=C1)OS([O-])(=O)=O	Epicatechin sulphate	Epicatechin sulfate	369.325	(-)-epicatechin 3-sulfate				hmdb	HMDB12467;	;pmid	22827565;	;formula	C15H13O9S
chebi:95231				1-[(2R,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea		C30H35FN4O7S	614.687	RHACVXVAMDOZEC-BCDQWZCSSA-N	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO	InChI=1S/C30H35FN4O7S/c1-19-16-35(20(2)18-36)29(37)26-15-23(33-30(38)32-22-7-10-24(41-4)11-8-22)9-14-27(26)42-28(19)17-34(3)43(39,40)25-12-5-21(31)6-13-25/h5-15,19-20,28,36H,16-18H2,1-4H3,(H2,32,33,38)/t19-,20+,28-/m0/s1		chebi:35358		lincs	LSM-6537;	;formula	C30H35FN4O7S
chebi:123766				N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide		SEDRIVHSDUVLLE-MVPDCNEZSA-N	C32H47N5O6	InChI=1S/C32H47N5O6/c1-21(2)34-32(41)36(6)19-29-22(3)18-37(23(4)20-38)31(40)27-17-26(35-30(39)25-12-14-33-15-13-25)10-11-28(27)43-24(5)9-7-8-16-42-29/h10-15,17,21-24,29,38H,7-9,16,18-20H2,1-6H3,(H,34,41)(H,35,39)/t22-,23+,24-,29-/m0/s1	597.747	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C		chebi:24995		lincs	LSM-35208;	;formula	C32H47N5O6
chebi:124945				(2S,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-pyridinyl)ethynyl]phenyl]-2-azetidinecarbonitrile		InChI=1S/C18H15N3O/c19-10-16-18(17(12-22)21-16)15-7-5-13(6-8-15)3-4-14-2-1-9-20-11-14/h1-2,5-9,11,16-18,21-22H,12H2/t16-,17-,18-/m1/s1	C18H15N3O	C1=CC(=CN=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H](N[C@@H]3C#N)CO	CEWNZZGSWRHALT-KZNAEPCWSA-N	289.332				lincs	LSM-36404;	;formula	C18H15N3O
chebi:66637				nostocarboline		C[n+]1ccc2c(c1)[nH]c1ccc(Cl)cc21	217.67400	InChI=1S/C12H9ClN2/c1-15-5-4-9-10-6-8(13)2-3-11(10)14-12(9)7-15/h2-7H,1H3/p+1	RGQUDRQSJYJYAQ-UHFFFAOYSA-O	C12H10ClN2	6-chloro-2-methyl-9H-beta-carbolin-2-ium				patent	WO2007051630;	;pmid	21797171	16378379	22289366	16468755	20714150;	;formula	C12H10ClN2;	;reaxys	10261248
chebi:57939				sphinganine 1-phosphate(1-)		(2S,3R)-2-ammonio-3-hydroxyoctadecyl phosphate	(2S,3R)-3-hydroxy-1-(phosphonatooxy)octadecan-2-aminium	sphinganine 1-phosphate	(2S,3R)-2-azaniumyl-3-hydroxyoctadecyl phosphate	CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O	380.47970	C18H39NO5P	YHEDRJPUIRMZMP-ZWKOTPCHSA-M	InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/p-1/t17-,18+/m0/s1		chebi:76941		formula	C18H39NO5P
chebi:118183				1-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(2-methoxyphenyl)urea		XNNPHUWWMNRDCG-LLZJGCNPSA-N	493.596	COC1=CC=CC=C1NC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	InChI=1S/C28H35N3O5/c1-35-25-10-6-5-9-23(25)29-28(34)30-24-12-11-22(36-26(24)19-32)18-27(33)31-15-13-21(14-16-31)17-20-7-3-2-4-8-20/h2-12,21-22,24,26,32H,13-19H2,1H3,(H2,29,30,34)/t22-,24-,26+/m0/s1	C28H35N3O5				lincs	LSM-29632;	;formula	C28H35N3O5
chebi:113073				6-methoxy-3-[[[1-(2-oxolanylmethyl)-5-tetrazolyl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one		COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCC3=CC=CC=C3)CC4=NN=NN4CC5CCCO5	WTTQSPAZSJEXCU-UHFFFAOYSA-N	474.556	InChI=1S/C26H30N6O3/c1-34-22-9-10-24-20(15-22)14-21(26(33)27-24)16-31(12-11-19-6-3-2-4-7-19)18-25-28-29-30-32(25)17-23-8-5-13-35-23/h2-4,6-7,9-10,14-15,23H,5,8,11-13,16-18H2,1H3,(H,27,33)	C26H30N6O3				lincs	LSM-24483;	;formula	C26H30N6O3
chebi:120719				3-(trifluoromethyl)-N-[4-[2-[3-(trifluoromethyl)anilino]-4-thiazolyl]phenyl]benzamide		C24H15F6N3OS	507.453	GQHHIKPBSIGRQP-UHFFFAOYSA-N	InChI=1S/C24H15F6N3OS/c25-23(26,27)16-4-1-3-15(11-16)21(34)31-18-9-7-14(8-10-18)20-13-35-22(33-20)32-19-6-2-5-17(12-19)24(28,29)30/h1-13H,(H,31,34)(H,32,33)	C1=CC(=CC(=C1)C(F)(F)F)C(=O)NC2=CC=C(C=C2)C3=CSC(=N3)NC4=CC=CC(=C4)C(F)(F)F		chebi:22702		lincs	LSM-32161;	;formula	C24H15F6N3OS
chebi:106079				2-[[(3,4-dimethoxyphenyl)-oxomethyl]amino]-N-(2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide		440.514	COC1=C(C=C(C=C1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)NCC4=CC=CO4)OC	FZCBMOCOLVJJPS-UHFFFAOYSA-N	C23H24N2O5S	InChI=1S/C23H24N2O5S/c1-28-17-10-9-14(12-18(17)29-2)21(26)25-23-20(16-7-3-4-8-19(16)31-23)22(27)24-13-15-6-5-11-30-15/h5-6,9-12H,3-4,7-8,13H2,1-2H3,(H,24,27)(H,25,26)		chebi:51681		lincs	LSM-17440;	;formula	C23H24N2O5S
chebi:71717				phosphatidylethanolamine 32:6		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	phosphatidylethanolamine(32:6)	PE(32:6)	C37H62NO8P	PE 32:6		chebi:64612		formula	C37H62NO8P
chebi:122132				4-chloro-N-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]benzamide		C14H14ClN3OS	InChI=1S/C14H14ClN3OS/c1-9-7-10(2)18-14(17-9)20-8-16-13(19)11-3-5-12(15)6-4-11/h3-7H,8H2,1-2H3,(H,16,19)	HTHCOFLGFRGATA-UHFFFAOYSA-N	307.800	CC1=CC(=NC(=N1)SCNC(=O)C2=CC=C(C=C2)Cl)C				lincs	LSM-33575;	;formula	C14H14ClN3OS
chebi:101928				N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3-oxanyl]-3-(1-piperidinyl)propanamide		HBACCIGQRKGJSE-CYXNTTPDSA-N	C1CCN(CC1)CCC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	C28H43N3O4	485.660	InChI=1S/C28H43N3O4/c32-21-26-25(29-27(33)13-16-30-14-5-2-6-15-30)10-9-24(35-26)20-28(34)31-17-11-23(12-18-31)19-22-7-3-1-4-8-22/h1,3-4,7-8,23-26,32H,2,5-6,9-21H2,(H,29,33)/t24-,25-,26+/m1/s1				lincs	LSM-13289;	;formula	C28H43N3O4
chebi:116571				4-amino-N5-[2-(2-methoxyethylamino)-1-(5-methyl-2-furanyl)-2-oxoethyl]-N5-(thiophen-2-ylmethyl)isothiazole-3,5-dicarboxamide		VXLZULRHUBHIQU-UHFFFAOYSA-N	CC1=CC=C(O1)C(C(=O)NCCOC)N(CC2=CC=CS2)C(=O)C3=C(C(=NS3)C(=O)N)N	477.560	C20H23N5O5S2	InChI=1S/C20H23N5O5S2/c1-11-5-6-13(30-11)16(19(27)23-7-8-29-2)25(10-12-4-3-9-31-12)20(28)17-14(21)15(18(22)26)24-32-17/h3-6,9,16H,7-8,10,21H2,1-2H3,(H2,22,26)(H,23,27)				lincs	LSM-28026;	;formula	C20H23N5O5S2
chebi:106835				N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide		589.746	InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-41(5,37)38)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)29(35)24-12-7-6-8-13-24/h6-8,12-15,17,21-23,28,31,34H,9-11,16,18-20H2,1-5H3/t21-,22+,23+,28-/m1/s1	C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3	SCSZUZCJLHTTSJ-YFUNBVQMSA-N	C30H43N3O7S		chebi:24995		lincs	LSM-18190;	;formula	C30H43N3O7S
chebi:28631		chebi:43112	chebi:26005	chebi:26002	chebi:8103		3-phenylpropionic acid		3-phenylpropionic acid	3-Phenylpropanoic acid	Hydrozimtsaeure	benzylacetic acid	OC(=O)CCc1ccccc1	dihydrocinnamic acid	3PP	beta-phenylpropionic acid	Phenylpropanoate	C9H10O2	3-Phenylpropionsaeure	3-phenylpropanoic acid	InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)	3-Phenyl-propionic acid	XMIIGOLPHOKFCH-UHFFFAOYSA-N	HYDROCINNAMIC ACID	150.17450	benzenepropanoic acid	benzenepropionic acid		chebi:25384		wikipedia	Phenylpropanoic_acid;	;pdbechem	HCI;	;kegg	C05629;	;formula	C9H10O2;	;cas	501-52-0;	;metacyc	3-PHENYLPROPIONATE;	;ecmdb	ECMDB00764;	;reaxys	907515;	;beilstein	907515;	;hmdb	HMDB00764;	;gmelin	102198;	;drugbank	DB02024;	;pmid	23470767	18062653	24216280	20972783
chebi:127994				N-[(2R,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide		VHEBRLFBVVIGEB-SRGWNRLKSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C)O[C@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)[C@H](C)CO	C25H33Cl2N3O5S	558.520	InChI=1S/C25H33Cl2N3O5S/c1-16-12-30(17(2)15-31)25(32)11-19-10-20(28-36(4,33)34)6-8-23(19)35-24(16)14-29(3)13-18-5-7-21(26)22(27)9-18/h5-10,16-17,24,28,31H,11-15H2,1-4H3/t16-,17+,24-/m0/s1		chebi:35358		lincs	LSM-39550;	;formula	C25H33Cl2N3O5S
chebi:114228				4-(dimethylsulfamoyl)-N-(3-methylphenyl)benzamide		C16H18N2O3S	GULOENYOTPLCJV-UHFFFAOYSA-N	CC1=CC(=CC=C1)NC(=O)C2=CC=C(C=C2)S(=O)(=O)N(C)C	318.392	InChI=1S/C16H18N2O3S/c1-12-5-4-6-14(11-12)17-16(19)13-7-9-15(10-8-13)22(20,21)18(2)3/h4-11H,1-3H3,(H,17,19)		chebi:22702		lincs	LSM-25689;	;formula	C16H18N2O3S
chebi:118291				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide		395.452	C22H25N3O4	OQCXBRWJDZLXCP-XLNTUCKNSA-N	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3	InChI=1S/C22H25N3O4/c1-15(16-6-3-2-4-7-16)24-21(27)12-18-9-10-19(20(14-26)29-18)25-22(28)17-8-5-11-23-13-17/h2-11,13,15,18-20,26H,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18-,19-,20+/m1/s1		chebi:25529		lincs	LSM-29740;	;formula	C22H25N3O4
chebi:51853				benzoyl cyanide		oxo(phenyl)acetonitrile	benzoyl cyanide	Phenylglyoxylonitrile	alpha-oxo-alpha-tolunitrile	O=C(C#N)c1ccccc1	Benzoyl nitrile	GJQBHOAJJGIPRH-UHFFFAOYSA-N	C8H5NO	131.13144	alpha-Oxobenzeneacetonitrile	InChI=1S/C8H5NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H	Oxo(phenyl)acetonitrile		chebi:76224	chebi:51852		cas	613-90-1;	;beilstein	1072101;	;formula	C8H5NO
chebi:109265				1-[2,5-diethoxy-4-(1-tetrazolyl)phenyl]sulfonyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine		C22H24FN5O4S	FXFQRHLCDVQUNC-UHFFFAOYSA-N	InChI=1S/C22H24FN5O4S/c1-3-31-20-14-22(21(32-4-2)13-19(20)28-15-24-25-26-28)33(29,30)27-11-9-17(10-12-27)16-5-7-18(23)8-6-16/h5-9,13-15H,3-4,10-12H2,1-2H3	473.522	CCOC1=CC(=C(C=C1N2C=NN=N2)OCC)S(=O)(=O)N3CCC(=CC3)C4=CC=C(C=C4)F				lincs	LSM-20662;	;formula	C22H24FN5O4S
chebi:91293				14-oxo-DoHE		(4Z,7Z,10Z,12E,16Z,19Z)-14-oxodocosa-4,7,10,12,16,19-hexaenoic acid	342.473	C(C(O)=O)C/C=C\\C/C=C\\C/C=C\\C=C\\C(C/C=C\\C/C=C\\CC)=O	C22H30O3	InChI=1S/C22H30O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+	CTOFGDVNVOUNPL-BGKMTWLOSA-N		chebi:15904	chebi:51689	chebi:26208	chebi:59644		reaxys	27937079;	;formula	C22H30O3;	;pmid	25586183
chebi:61982				(E)-2-methylgeranyl diphosphate		2-MeGPP	C11H22O7P2	(2E)-2,3,7-trimethylocta-2,6-dien-1-yl trihydrogen diphosphate	PRUWPPRJQIGKNB-ZHACJKMWSA-N	CC(C)=CCC\\C(C)=C(/C)COP(O)(=O)OP(O)(O)=O	328.23570	(E)-2-methylgeranyl pyrophosphate	(E)-2-methyl-GPP	InChI=1S/C11H22O7P2/c1-9(2)6-5-7-10(3)11(4)8-17-20(15,16)18-19(12,13)14/h6H,5,7-8H2,1-4H3,(H,15,16)(H2,12,13,14)/b11-10+				reaxys	18894816;	;formula	C11H22O7P2;	;pmid	18492804	18563898
chebi:129107				LSM-40658		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C	QSJJIXXWPSYZRO-JKMAKKBCSA-N	C23H31N3O5	429.510	InChI=1S/C23H31N3O5/c1-15-13-25(2)23(28)18-11-16(12-24)5-7-19(18)30-10-9-17-6-8-20(29-4)21(31-17)14-26(3)22(15)27/h5,7,11,15,17,20-21H,6,8-10,13-14H2,1-4H3/t15-,17-,20-,21+/m1/s1		chebi:24995		lincs	LSM-40658;	;formula	C23H31N3O5
chebi:78376				2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA(4-)		2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA	977.72100	InChI=1S/C34H46N7O19P3S/c1-17-11-18(55-4)12-20-19(17)5-6-21(42)24(20)33(47)64-10-9-36-23(43)7-8-37-31(46)28(45)34(2,3)14-57-63(53,54)60-62(51,52)56-13-22-27(59-61(48,49)50)26(44)32(58-22)41-16-40-25-29(35)38-15-39-30(25)41/h5-6,11-12,15-16,22,26-28,32,42,44-45H,7-10,13-14H2,1-4H3,(H,36,43)(H,37,46)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/p-4/t22-,26-,27-,28+,32-/m1/s1	C34H42N7O19P3S	COc1cc(C)c2ccc(O)c(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])([O-])=O)n3cnc4c(N)ncnc34)c2c1	2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-coenzyme A(4-)	NZEXFTJEVMQGIT-GMHMEAMDSA-J		chebi:58342		metacyc	CPD-16521;	;formula	C34H42N7O19P3S;	;pmid	17539640
chebi:107862				2-(3,4-dimethylphenoxy)ethanethioic acid S-(4-methylphenyl) ester		InChI=1S/C17H18O2S/c1-12-4-8-16(9-5-12)20-17(18)11-19-15-7-6-13(2)14(3)10-15/h4-10H,11H2,1-3H3	CC1=CC=C(C=C1)SC(=O)COC2=CC(=C(C=C2)C)C	XGFYCQDWUFLLJC-UHFFFAOYSA-N	C17H18O2S	286.390		chebi:51277		lincs	LSM-19239;	;formula	C17H18O2S
chebi:132286				1-O-(11-hydroxyoleoyl)-sn-glycero-3-phosphocholine		(2R)-2-hydroxy-3-{[(9Z)-11-hydroxyoctadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate	1-(11-hydroxyoleoyl)-sn-glycero-3-phosphocholine	537.668	O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(CCCCCCC/C=C\\C(CCCCCCC)O)=O	C26H52NO8P	AWUQKIQOTXHCGE-VVBBKONWSA-N	InChI=1S/C26H52NO8P/c1-5-6-7-11-14-17-24(28)18-15-12-9-8-10-13-16-19-26(30)33-22-25(29)23-35-36(31,32)34-21-20-27(2,3)4/h15,18,24-25,28-29H,5-14,16-17,19-23H2,1-4H3/b18-15-/t24?,25-/m1/s1	1-[11-hydroxy-(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine	1-[(9Z)-11-hydroxyoctadecenoyl]-sn-glycero-3-phosphocholine	1-O-[(9Z)-11-hydroxyoctadecenoyl]-sn-glycero-3-phosphocholine		chebi:58168	chebi:64566		formula	C26H52NO8P
chebi:100206				2-[(3R,6aR,8S,10aR)-3-hydroxy-1,2,3,4,6,6a,8,9,10,10a-decahydropyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide		396.480	InChI=1S/C23H28N2O4/c26-19-13-24-21-11-10-20(29-22(21)15-28-14-19)12-23(27)25-18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,19-22,24,26H,10-15H2,(H,25,27)/t19-,20+,21-,22+/m1/s1	UTTUQCGEIXLGEI-MBDNFAEBSA-N	C23H28N2O4	C1C[C@@H]2[C@H](COC[C@@H](CN2)O)O[C@@H]1CC(=O)NC3=CC=C(C=C3)C4=CC=CC=C4				lincs	LSM-11583;	;formula	C23H28N2O4
chebi:66506				zinolol		InChI=1S/C14H21NO8/c1-15-4-6-2-7(17)3-8(10(6)18)22-14-13(21)12(20)11(19)9(5-16)23-14/h2-3,9,11-21H,4-5H2,1H3/t9-,11-,12+,13-,14-/m1/s1	2-(O-beta-D-glucopyranosyl)-6-(N-methylaminomethyl)-1,4-dihydroxybenzene	2,5-dihydroxy-3-[(methylamino)methyl]phenyl beta-D-glucopyranoside	C14H21NO8	CNCc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O	331.31840	XDRANPRXTFIDRB-RGCYKPLRSA-N		chebi:22798		reaxys	11028017;	;formula	C14H21NO8;	;pmid	17329877
chebi:28704		chebi:24382	chebi:5469		glycogen (amylose chain)n-[(1->6)-amylose chain]4		Glycogen amylose chain(n)-1,6-amylose chain(4)	glycogen amylose chain(n)-1,6-amylose chain(4)		chebi:24384		kegg	C05742
chebi:117067				3-methoxy-N-[2-(3-methyl-4-nitro-5-isoxazolyl)ethenyl]aniline		275.261	InChI=1S/C13H13N3O4/c1-9-13(16(17)18)12(20-15-9)6-7-14-10-4-3-5-11(8-10)19-2/h3-8,14H,1-2H3	C13H13N3O4	CC1=NOC(=C1[N+](=O)[O-])C=CNC2=CC(=CC=C2)OC	PHDPDISOBZPHKI-UHFFFAOYSA-N		chebi:35618		lincs	LSM-28514;	;formula	C13H13N3O4
chebi:68187				(E)-4-(hept-1-enyl)-7-(3-methylbut-2-enyl)-2,3-dihydrobenzofuran-2,5-diol		C20H28O3	CCCCC\\C=C\\c1c(O)cc(CC=C(C)C)c2OC(O)Cc12	316.43450	InChI=1S/C20H28O3/c1-4-5-6-7-8-9-16-17-13-19(22)23-20(17)15(12-18(16)21)11-10-14(2)3/h8-10,12,19,21-22H,4-7,11,13H2,1-3H3/b9-8+	GWSQXMVDKLYNRT-CMDGGOBGSA-N				pmid	21667972;	;formula	C20H28O3
chebi:57294				(+)-dihydrokaempferol 7-oxoanion		C15H11O6	O[C@@H]1[C@H](Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)cc1	(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochroman-7-olate	287.24420	PADQINQHPQKXNL-LSDHHAIUSA-M	InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/p-1/t14-,15+/m0/s1				formula	C15H11O6
chebi:75940				depsidone		InChI=1S/C13H8O3/c14-13-9-5-1-2-6-10(9)15-11-7-3-4-8-12(11)16-13/h1-8H	YCJBWNIROIXYPD-UHFFFAOYSA-N	212.20080	11H-dibenzo[b,e][1,4]dioxepin-11-one	O=C1Oc2ccccc2Oc2ccccc12	C13H8O3		chebi:75939		cas	3580-77-6;	;reaxys	12179;	;formula	C13H8O3
chebi:60956				colneleic acid		9-oxa-8t10t12c-C18:3	294.42900	InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/b10-7-,16-13+,17-14+	(8E)-9-[(1E,3Z)-nona-1,3-dien-1-yloxy]non-8-enoic acid	CCCCC\\C=C/C=C/O\\C=C\\CCCCCCC(O)=O	HHZKKFXQEIBVEV-CXXUKANQSA-N	(8E,1'E,3'Z)-9-(1',3'-nonadienyloxy)-8-nonenoic acid	Colneleinsaeure	C18H30O3	9-oxa-8t10t12c-18:3		chebi:15904	chebi:59202	chebi:61411		cas	52761-34-9;	;pmid	17085514	4209994	11696374	15670154	10072406;	;formula	C18H30O3;	;reaxys	3547052
chebi:89664				DG(20:4(8Z,11Z,14Z,17Z)/14:0/0:0)		DG(20:4/14:0)	Diacylglycerol(20:4w3/14:0)	DAG(34:4)	C37H64O5	588.902	Diacylglycerol	Diglyceride	DG(34:4)	Diacylglycerol(20:4/14:0)	DG(20:4n3/14:0)	(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate	1-Eicsoatetraenoyl-2-myristoyl-sn-glycerol	Diacylglycerol(34:4)	1-Eicsoic acid	DAG(20:4/14:0)	OSJZKMLDRVKCSL-LAOUYMLRSA-N	DG(20:4w3/14:0)	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O	Diacylglycerol(20:4n3/14:0)	DAG(20:4w3/14:0)	InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-21-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,35,38H,3-4,6,8-10,12,14-15,18,21-34H2,1-2H3/b7-5-,13-11-,17-16-,20-19-/t35-/m0/s1	1-Eicsoate	DAG(20:4n3/14:0)		chebi:18035		hmdb	HMDB07530;	;pmid	20671299;	;formula	C37H64O5
chebi:16395		chebi:7103	chebi:21493	chebi:12541	chebi:32703		N-acetoxy-1,1'-biphenyl-4-amine		N-Acetoxy-4-aminobiphenyl	NRUZSSFWZUVQMS-UHFFFAOYSA-N	N-hydroxy-4-aminobiphenyl O-acetylated conjugate	N-acetyloxy-[1,1'-biphenyl]-4-amine	CC(=O)ONc1ccc(cc1)-c1ccccc1	O-acetyl-N-([1,1'-biphenyl]-4-yl)hydroxylamine	227.25856	C14H13NO2	InChI=1S/C14H13NO2/c1-11(16)17-15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,15H,1H3		chebi:21494		beilstein	3545465;	;cas	119273-47-1;	;kegg	C03621;	;reaxys	3545465;	;formula	227.25856	C14H13NO2
chebi:111800				N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide		620.083	C27H33ClF3N3O6S	InChI=1S/C27H33ClF3N3O6S/c1-17-14-34(18(2)16-35)26(37)13-19-12-21(32-25(36)10-11-27(29,30)31)6-9-23(19)40-24(17)15-33(3)41(38,39)22-7-4-20(28)5-8-22/h4-9,12,17-18,24,35H,10-11,13-16H2,1-3H3,(H,32,36)/t17-,18-,24+/m1/s1	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO	BTSOZOCIIHDJJX-GGUMNFRJSA-N		chebi:35358		lincs	LSM-23213;	;formula	C27H33ClF3N3O6S
chebi:27473		chebi:1375	chebi:19875		3,4-Dihydroxy-3,4-dihydro-9-fluorenone		NAUFEDHPWOGKDO-UHFFFAOYSA-N	C13H10O3	3,4-dihydroxy-3,4-dihydro-9-fluorenone	InChI=1S/C13H10O3/c14-10-6-5-9-11(13(10)16)7-3-1-2-4-8(7)12(9)15/h1-6,10,13-14,16H	OC1C=CC2=C(C1O)c1ccccc1C2=O	214.217	3,4-Dihydroxy-3,4-dihydro-9-fluorenone				um-bbd_compid	c0404;	;kegg	C07722;	;formula	C13H10O3
chebi:53479				zirconyl chloride		ZrOCl2	IPCAPQRVQMIMAN-UHFFFAOYSA-L	Cl2OZr	Cl[Zr](Cl)=O	Dichlorooxozirconium	Zirconium oxydichloride	ZrCl2O	Chlorozirconyl	178.12900	Zirconium oxychloride	InChI=1S/2ClH.O.Zr/h2*1H;;/q;;;+2/p-2	dichloro(oxo)zirconium	Zirconium dichloride oxide	Zirconium chloride oxide				cas	7699-43-6;	;gmelin	1041792	9649	42782;	;reaxys	13202996	14243567;	;formula	Cl2OZr;	;pmid	8991630	2469014
chebi:43554				N-(4-\{4-amino-1-[4-(4-methylpiperazin-1-yl)-trans-cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl\}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide		N-(4-{4-amino-1-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide	593.72222	C33H39N9O2	STVKLDUINKMZFE-RQNOJGIXSA-N	[H]N([H])c1nc([H])nc2n(nc(-c3c([H])c([H])c(N([H])C(=O)c4c([H])c5c([H])c([H])c([H])c([H])c5n4C([H])([H])[H])c(OC([H])([H])[H])c3[H])c12)[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(N2C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H]	N-(4-{4-amino-1-[4-(4-methylpiperazin-1-yl)-trans-cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide	InChI=1S/C33H39N9O2/c1-39-14-16-41(17-15-39)23-9-11-24(12-10-23)42-32-29(31(34)35-20-36-32)30(38-42)22-8-13-25(28(19-22)44-3)37-33(43)27-18-21-6-4-5-7-26(21)40(27)2/h4-8,13,18-20,23-24H,9-12,14-17H2,1-3H3,(H,37,43)(H2,34,35,36)/t23-,24-		chebi:46921		pdbechem	L1G;	;formula	C33H39N9O2
chebi:119708				N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridinecarboxamide		523.646	C28H33N3O5S	InChI=1S/C28H33N3O5S/c1-19-9-5-6-10-23(19)22-12-13-27-25(15-22)36-26(17-30(4)28(33)24-11-7-8-14-29-24)20(2)16-31(21(3)18-32)37(27,34)35/h5-15,20-21,26,32H,16-18H2,1-4H3/t20-,21+,26-/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@@H]1CN(C)C(=O)C4=CC=CC=N4)[C@@H](C)CO	UWPUNYQEQGJQBN-YZIHRLCOSA-N		chebi:25529		lincs	LSM-31153;	;formula	C28H33N3O5S
chebi:104068				2-[2-[4-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1-piperazinyl]ethyl]benzo[de]isoquinoline-1,3-dione		499.602	YRMGKUZRKWDWIE-UHFFFAOYSA-N	C30H33N3O4	InChI=1S/C30H33N3O4/c1-2-7-22-8-3-4-13-27(22)37-21-24(34)20-32-16-14-31(15-17-32)18-19-33-29(35)25-11-5-9-23-10-6-12-26(28(23)25)30(33)36/h2-6,8-13,24,34H,1,7,14-21H2	C=CCC1=CC=CC=C1OCC(CN2CCN(CC2)CCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O)O				lincs	LSM-15426;	;formula	C30H33N3O4
chebi:44493		chebi:30869	chebi:44490		2-(oxaloamino)benzoic acid		209.15562	QBYNNSFEMMNINN-UHFFFAOYSA-N	2-[(carboxycarbonyl)amino]benzoic acid	2-(oxaloamino)benzoic acid	InChI=1S/C9H7NO5/c11-7(9(14)15)10-6-4-2-1-3-5(6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)	2-(OXALYL-AMINO)-BENZOIC ACID	C9H7NO5	OC(=O)C(=O)Nc1ccccc1C(O)=O		chebi:37813		beilstein	2808171;	;drugbank	DB02622;	;pdbechem	OBA;	;formula	209.15562	C9H7NO5
chebi:110836				N-[(4R,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3	BLKNSIVDUMMEFS-UMEGOILYSA-N	InChI=1S/C27H43N3O5/c1-19-14-30(15-21-9-7-6-8-10-21)20(2)17-35-24-12-11-22(28-26(31)18-33-4)13-23(24)27(32)29(3)16-25(19)34-5/h11-13,19-21,25H,6-10,14-18H2,1-5H3,(H,28,31)/t19-,20-,25-/m1/s1	C27H43N3O5	489.648		chebi:24995		lincs	LSM-22280;	;formula	C27H43N3O5
chebi:66837				oryzafuran		C16H12O7	methyl 2-(3,4-dihydroxyphenyl)-4,6-dihydroxy-1-benzofuran-3-carboxylate	BVFAKXZUPQTNKN-UHFFFAOYSA-N	InChI=1S/C16H12O7/c1-22-16(21)14-13-11(20)5-8(17)6-12(13)23-15(14)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3	316.26230	COC(=O)c1c(oc2cc(O)cc(O)c12)-c1ccc(O)c(O)c1		chebi:33308		patent	KR20070103124	KR20060090019;	;pmid	15516765	21456058;	;formula	C16H12O7;	;reaxys	9944192
chebi:120712				1-(2,4-dichlorophenyl)-3-[3-(1-imidazolyl)propyl]urea		C13H14Cl2N4O	SXBJRYDXUKRXFV-UHFFFAOYSA-N	InChI=1S/C13H14Cl2N4O/c14-10-2-3-12(11(15)8-10)18-13(20)17-4-1-6-19-7-5-16-9-19/h2-3,5,7-9H,1,4,6H2,(H2,17,18,20)	313.183	C1=CC(=C(C=C1Cl)Cl)NC(=O)NCCCN2C=CN=C2				lincs	LSM-32154;	;formula	C13H14Cl2N4O
chebi:44296		chebi:44295	chebi:9478		tetraethylammonium		tetraethylammonium	[NEt4](+)	CC[N+](CC)(CC)CC	CBXCPBUEXACCNR-UHFFFAOYSA-N	130.25114	tetraethylazanium	N,N,N-triethylethanaminium	TETRAETHYLAMMONIUM ION	Tetraethylammonium	NEt4(+)	C8H20N	InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1		chebi:35267		cas	66-40-0;	;beilstein	1738225;	;pdbechem	NET;	;kegg	C07512;	;formula	C8H20N	130.25114
chebi:70165				eutypoid C		InChI=1S/C17H14O5/c18-13-4-2-11(3-5-13)16-12(9-22-17(16)21)7-10-1-6-14(19)15(20)8-10/h1-6,8,18-20H,7,9H2	BIFVRZJCZAIDEH-UHFFFAOYSA-N	Oc1ccc(cc1)C1=C(Cc2ccc(O)c(O)c2)COC1=O	298.29010	4-(3,4-dihydroxybenzyl)-3-(4-hydroxyphenyl)furan-2(5H)-one	C17H14O5		chebi:50523		pmid	21126094;	;formula	C17H14O5;	;reaxys	21218499
chebi:131157				N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-1-piperidinyl]ethyl]-2-naphthalenecarboxamide		C25H26N4O2	IXLLRNNFUYEADZ-UHFFFAOYSA-N	414.500	C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCNC(=O)C4=CC5=CC=CC=C5C=C4	InChI=1S/C25H26N4O2/c30-24(20-10-9-18-5-1-2-6-19(18)17-20)26-13-16-28-14-11-21(12-15-28)29-23-8-4-3-7-22(23)27-25(29)31/h1-10,17,21H,11-16H2,(H,26,30)(H,27,31)		chebi:48739		lincs	LSM-42752;	;formula	C25H26N4O2
chebi:69995				combretanone A		490.71500	C[C@H](C[C@@H](O)[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C	InChI=1S/C30H50O5/c1-17(14-20(32)24(34)26(4,5)35)18-8-10-28(7)23-19(31)15-21-25(2,3)22(33)9-11-29(21)16-30(23,29)13-12-27(18,28)6/h17-21,23-24,31-32,34-35H,8-16H2,1-7H3/t17-,18-,19+,20-,21+,23+,24-,27-,28+,29-,30+/m1/s1	(23R*,24R*)-7beta,23,24,25-tetrahydroxy-9beta,19-cyclolanostan-3-one	SOMSTXFUASXCDL-MUQQDHFJSA-N	C30H50O5		chebi:36130		pmid	21265555;	;formula	C30H50O5;	;reaxys	21312862
chebi:124711				(2R,3R)-8-amino-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one		InChI=1S/C16H25N3O3/c1-10-8-19(11(2)9-20)16(21)13-6-12(17)4-5-14(13)22-15(10)7-18-3/h4-6,10-11,15,18,20H,7-9,17H2,1-3H3/t10-,11-,15+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N)O[C@H]1CNC)[C@H](C)CO	WSNJSIDVSXIFLT-HFAKWTLXSA-N	307.389	C16H25N3O3		chebi:35618		lincs	LSM-36153;	;formula	C16H25N3O3
chebi:52352				3-oxotetracosanoic acid		CCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)=O	3-oxotetracosanoic acid	382.62020	InChI=1S/C24H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)22-24(26)27/h2-22H2,1H3,(H,26,27)	C24H46O3	LTCWTQLFMAJHBA-UHFFFAOYSA-N		chebi:47881		beilstein	1801531;	;formula	C24H46O3;	;lipid_maps_instance	LMFA01060147
chebi:93009				6-(3-furanyl)-N-[(3-methylphenyl)methyl]-4-quinazolinamine		C20H17N3O	CC1=CC(=CC=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=COC=C4	InChI=1S/C20H17N3O/c1-14-3-2-4-15(9-14)11-21-20-18-10-16(17-7-8-24-12-17)5-6-19(18)22-13-23-20/h2-10,12-13H,11H2,1H3,(H,21,22,23)	315.369	DBTWZLIQIQEKBB-UHFFFAOYSA-N				lincs	LSM-3280;	;formula	C20H17N3O
chebi:91600				1-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-(methylamino)ethanol		QDZZRQSBQUVQJI-UHFFFAOYSA-N	381.441	InChI=1S/C23H24FNO3/c1-25-14-21(26)19-12-22(27-15-17-8-4-2-5-9-17)23(13-20(19)24)28-16-18-10-6-3-7-11-18/h2-13,21,25-26H,14-16H2,1H3	C23H24FNO3	CNCC(C1=CC(=C(C=C1F)OCC2=CC=CC=C2)OCC3=CC=CC=C3)O		chebi:35618		lincs	LSM-1408;	;formula	C23H24FNO3
chebi:87538				16alpha-hydroxydehydroepiandrosterone 3-sulfate(1-)		(3beta)-16alpha-hydroxy-17-oxoandrost-5-en-3-yl sulfate	(3beta,16alpha)-16-hydroxy-17-oxoandrost-5-en-3-yl sulfate	16a-hydroxy DHEA 3-sulfate	16alpha-hydroxy-17-oxoandrost-5-en-3beta-yl sulfate	ALBNSVAJDFJRKQ-DNKQKWOHSA-M	C1[C@@]2([C@@]([C@@]3(C(C[C@@H](OS([O-])(=O)=O)CC3)=C1)C)(CC[C@]4([C@]2(C[C@H](C4=O)O)[H])C)[H])[H]	InChI=1S/C19H28O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)/p-1/t12-,13+,14-,15-,16+,18-,19-/m0/s1	16alpha-hydroxy-DHEA 3-sulfate	C19H27O6S	383.481		chebi:59696		formula	C19H27O6S
chebi:77500				(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid		CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCCCCCCC(O)=O	18Z,21Z,24Z,27Z,30Z,33Z-hexatriacontahexaenoic acid	36:6n3	XTVQYBHOOSVJTF-KUBAVDMBSA-N	524.86040	InChI=1S/C36H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-35H2,1H3,(H,37,38)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-	C36H60O2	all-cis-hexatriaconta-18,21,24,27,30,33-hexaenoic acid	36:6(omega3)	36:6(18Z,21Z,24Z,27Z,30Z,33Z)	(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoic acid		chebi:78937	chebi:25681		formula	C36H60O2;	;lipid_maps_instance	LMFA01030843
chebi:70904				N-(2-hydroxyicosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine		N-(2-hydroxyeicosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine	RVVUSUSGQSRNIR-XIXQLRCCSA-N	CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\\C=C\\CCCCCCCCCC(C)C	C42H85N2O7P	InChI=1S/C42H85N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-34-41(46)42(47)43-39(37-51-52(48,49)50-36-35-44(4,5)6)40(45)33-30-27-24-22-19-20-23-26-29-32-38(2)3/h30,33,38-41,45-46H,7-29,31-32,34-37H2,1-6H3,(H-,43,47,48,49)/b33-30+/t39-,40+,41?/m0/s1	761.10730		chebi:70775		formula	C42H85N2O7P
chebi:71166				N-benzoyl-L-alanine		C[C@H](NC(=O)c1ccccc1)C(O)=O	193.19920	InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m0/s1	N-Benzoylalanine	UAQVHNZEONHPQG-ZETCQYMHSA-N	Methylhippuric acid	(S)-alpha-methylhippuric acid	N-benzoyl-L-alanine	C10H11NO3		chebi:83946	chebi:71167		cas	2198-64-3;	;pmid	22770225;	;formula	C10H11NO3;	;reaxys	2330961
chebi:89790				DG(20:3(8Z,11Z,14Z)/14:0/0:0)		DAG(34:3)	(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate	Diacylglycerol(20:3w6/14:0)	DAG(20:3/14:0)	Diacylglycerol(20:3n6/14:0)	Diacylglycerol	Diacylglycerol(34:3)	Diglyceride	DG(20:3w6/14:0)	DG(20:3n6/14:0)	1-Homo-g-linolenoyl-2-myristoyl-sn-glycerol	Diacylglycerol(20:3/14:0)	C37H66O5	DG(34:3)	InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-21-14-12-10-8-6-4-2/h11,13,16-17,19-20,35,38H,3-10,12,14-15,18,21-34H2,1-2H3/b13-11-,17-16-,20-19-/t35-/m0/s1	DAG(20:3n6/14:0)	590.918	DG(20:3/14:0)	1-Homo-gamma-linolenoyl-2-myristoyl-sn-glycerol	DAG(20:3w6/14:0)	UENDWBHWDOWHFT-NYBWPXJJSA-N	C([C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O		chebi:18035		hmdb	HMDB07472;	;pmid	20671299;	;formula	C37H66O5
chebi:117297				N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-[2-(1-piperidinyl)ethylamino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		C1CCN(CC1)CCNC(=O)C[C@@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	471.590	C26H37N3O5	InChI=1S/C26H37N3O5/c30-16-23-26-21(14-19(33-23)15-24(31)27-8-11-29-9-2-1-3-10-29)20-13-18(6-7-22(20)34-26)28-25(32)12-17-4-5-17/h6-7,13,17,19,21,23,26,30H,1-5,8-12,14-16H2,(H,27,31)(H,28,32)/t19-,21+,23+,26-/m0/s1	OSBPWUGUGZAKLO-RLCNXLTRSA-N				lincs	LSM-28746;	;formula	C26H37N3O5
chebi:119072				N-[(2R,3R,6R)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		LATIXEUUNJKTQG-XHSDSOJGSA-N	C1CC1CNC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3CCOCC3	InChI=1S/C18H28N2O5/c21-11-16-15(20-18(23)13-5-7-24-8-6-13)4-3-14(25-16)9-17(22)19-10-12-1-2-12/h3-4,12-16,21H,1-2,5-11H2,(H,19,22)(H,20,23)/t14-,15+,16-/m0/s1	C18H28N2O5	352.426				lincs	LSM-30521;	;formula	C18H28N2O5
chebi:104575				1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C30H44N4O6	556.695	QZYXNEJVPTWBHC-STFWXSJUSA-N	InChI=1S/C30H44N4O6/c1-20-18-34(21(2)19-35)29(36)26-16-24(33-30(37)32-23-9-12-25(38-5)13-10-23)11-14-27(26)40-22(3)8-6-7-15-39-28(20)17-31-4/h9-14,16,20-22,28,31,35H,6-8,15,17-19H2,1-5H3,(H2,32,33,37)/t20-,21-,22-,28-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC		chebi:24995		lincs	LSM-15939;	;formula	C30H44N4O6
chebi:59047				methyl 8-\{[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl]oxy\}octanoate		nLe(y)	COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O	GYEHUDFSLYCYMM-VQIHNLMTSA-N	C36H63NO21	845.87950	nonoate methyl ester Lewis Y	methyl 8-{[alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl]oxy}octanoate	InChI=1S/C36H63NO21/c1-15-22(42)25(45)28(48)34(52-15)57-31-21(37-17(3)40)33(51-12-10-8-6-5-7-9-11-20(41)50-4)55-19(14-39)30(31)56-36-32(27(47)24(44)18(13-38)54-36)58-35-29(49)26(46)23(43)16(2)53-35/h15-16,18-19,21-36,38-39,42-49H,5-14H2,1-4H3,(H,37,40)/t15-,16-,18+,19+,21+,22+,23+,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-,36-/m0/s1				pmid	7664109;	;formula	C36H63NO21
chebi:10073				Xanthyletin		InChI=1S/C14H12O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-8H,1-2H3	C14H12O3	Xanthyletin	228.244	QOTBQNVNUBKJMS-UHFFFAOYSA-N	CC1(C)Oc2cc3oc(=O)ccc3cc2C=C1				cas	553-19-5;	;kegg	C09317;	;knapsack	C00002505;	;formula	C14H12O3
chebi:16550		chebi:27322	chebi:10064	chebi:15321		xanthommatin		423.33264	Xanthommatin	NC(CC(=O)c1cccc2oc3cc(=O)c4nc(cc(O)c4c3nc12)C(O)=O)C(O)=O	C20H13N3O8	InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)	11-(3-amino-3-carboxypropanoyl)-1-hydroxy-5-oxo-5H-pyrido[3,2-a]phenoxazine-3-carboxylic acid	QLAHWTNCEYYDRR-UHFFFAOYSA-N				cas	521-58-4;	;kegg	C01969;	;pmid	828051	3092804	7470018	751645	5798588	6662501	6802132	4631600;	;formula	C20H13N3O8;	;reaxys	633700
chebi:61809				6-(O-phosphocholine)oxyhexanoic acid		InChI=1S/C11H24NO6P/c1-12(2,3)8-10-18-19(15,16)17-9-6-4-5-7-11(13)14/h4-10H2,1-3H3,(H-,13,14,15,16)/p+1	298.29310	6-phosphocholinehexanoic acid	2-({[(5-carboxypentyl)oxy](hydroxy)phosphoryl}oxy)-N,N,N-trimethylethanaminium	QOEUIJHOOHSYPA-UHFFFAOYSA-O	C11H25NO6P	6-(phosphocholine)oxycaproic acid	6-(O-phosphocholine)hydroxyhexanoic acid	C[N+](C)(C)CCOP(O)(=O)OCCCCCC(O)=O	6-(O-phosphorylcholine)hydroxyhexanoic acid	6-(O-phosphorylcholine)hydroxycaproic acid		chebi:36700		pmid	9184912;	;formula	C11H25NO6P;	;reaxys	4500517
chebi:121586				4-hydroxy-5-[oxo(thiophen-2-yl)methyl]-6-phenyl-4-(trifluoromethyl)-1,3-diazinan-2-one		C16H13F3N2O3S	C1=CC=C(C=C1)C2C(C(NC(=O)N2)(C(F)(F)F)O)C(=O)C3=CC=CS3	370.348	OXRRYKXYECAQSB-UHFFFAOYSA-N	InChI=1S/C16H13F3N2O3S/c17-16(18,19)15(24)11(13(22)10-7-4-8-25-10)12(20-14(23)21-15)9-5-2-1-3-6-9/h1-8,11-12,24H,(H2,20,21,23)		chebi:76224		lincs	LSM-33029;	;formula	C16H13F3N2O3S
chebi:79317				sinigrin		C10H17NO9S2	2-Propenyl glucosinolate	PHZOWSSBXJXFOR-GLVDENFASA-N	1-S-[(1Z)-N-(sulfooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose	359.376	[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/CC=C	InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6-/t5-,7-,8+,9-,10+/m1/s1		chebi:79315		wikipedia	Sinigrin;	;kegg	C08427;	;hmdb	HMDB34070;	;formula	C10H17NO9S2;	;cas	534-69-0	3952-98-5;	;pmid	24128451	24333031	23837634;	;knapsack	C00001488;	;reaxys	1440056
chebi:50641				1,7-dinitronaphthalene		ZAIDGMWHINKYFA-UHFFFAOYSA-N	[O-][N+](=O)c1ccc2cccc([N+]([O-])=O)c2c1	C10H6N2O4	InChI=1S/C10H6N2O4/c13-11(14)8-5-4-7-2-1-3-10(12(15)16)9(7)6-8/h1-6H	1,7-dinitronaphthalene	218.16572		chebi:50636		beilstein	2121748;	;cas	24824-25-7;	;formula	C10H6N2O4
chebi:32008				Pipethanate hydrochloride		Pipethanate hydrochloride	Piperilate hydrochloride	C21H26NO3.Cl				cas	4544-15-4;	;kegg	D01521;	;formula	C21H26NO3.Cl
chebi:96582				(2S)-2-[(4S,5R)-8-[2-(2-methoxyphenyl)ethynyl]-4-methyl-5-[[methyl(3-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		549.683	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=C3OC)O[C@H]1CN(C)CC4=CN=CC=C4)[C@@H](C)CO	C30H35N3O5S	InChI=1S/C30H35N3O5S/c1-22-18-33(23(2)21-34)39(35,36)30-14-12-24(11-13-26-9-5-6-10-27(26)37-4)16-28(30)38-29(22)20-32(3)19-25-8-7-15-31-17-25/h5-10,12,14-17,22-23,29,34H,18-21H2,1-4H3/t22-,23-,29-/m0/s1	AWBBMFXXCINDIY-BOSRLCDASA-N		chebi:51683		lincs	LSM-7961;	;formula	C30H35N3O5S
chebi:70958				1-methylhistidine		Cn1cnc(CC(N)C(O)=O)c1	1-methyl-DL-histidine	InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)	1-methylhistidine	169.18110	C7H11N3O2	2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid	BRMWTNUJHUMWMS-UHFFFAOYSA-N		chebi:24599	chebi:83925		reaxys	611190;	;formula	C7H11N3O2;	;pmid	22770225
chebi:100116				(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-N,N-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide		CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)F)C(=O)N(C)C	AGIZNZOEGDEWTD-TVYQXRCNSA-N	509.638	InChI=1S/C28H32FN3O3S/c1-28(2,3)36(35)32-17-21-16-23(27(34)31(4)5)30-26(25(21)24(32)13-14-33)20-8-6-7-19(15-20)18-9-11-22(29)12-10-18/h6-12,15-16,24,33H,13-14,17H2,1-5H3/t24-,36-/m0/s1	C28H32FN3O3S				lincs	LSM-11495;	;formula	C28H32FN3O3S
chebi:73666				Thr-Trp		C15H19N3O4	L-threonyl-L-tryptophan	C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O	InChI=1S/C15H19N3O4/c1-8(19)13(16)14(20)18-12(15(21)22)6-9-7-17-11-5-3-2-4-10(9)11/h2-5,7-8,12-13,17,19H,6,16H2,1H3,(H,18,20)(H,21,22)/t8-,12+,13+/m1/s1	305.32910	L-Thr-L-Trp	TW	KAFKKRJQHOECGW-JCOFBHIZSA-N	T-W		chebi:46761		hmdb	HMDB29072;	;formula	C15H19N3O4
chebi:72339				2,6-diamino-2,3,6-trideoxy-alpha-D-glucose(2+)		InChI=1S/C6H14N2O3/c7-2-5-4(9)1-3(8)6(10)11-5/h3-6,9-10H,1-2,7-8H2/p+2/t3-,4+,5-,6+/m1/s1	2,6-diazaniumyl-2,3,6-trideoxy-alpha-D-ribo-hexopyranose	C6H16N2O3	2,6-diammonio-2,3,6-trideoxy-alpha-D-ribo-hexopyranose	[NH3+]C[C@H]1O[C@H](O)[C@H]([NH3+])C[C@@H]1O	2,6-diamino-2,3,6-trideoxy-alpha-D-glucopyranose(2+)	CEGXIUROHCNLCL-MOJAZDJTSA-P	164.20280				pdbechem	TOC;	;formula	C6H16N2O3
chebi:124491				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		C32H38N4O6	574.669	C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO	InChI=1S/C32H38N4O6/c1-21-18-36(22(2)20-37)31(39)27-17-25(33-30(38)16-23-8-6-5-7-9-23)12-15-28(27)42-29(21)19-35(3)32(40)34-24-10-13-26(41-4)14-11-24/h5-15,17,21-22,29,37H,16,18-20H2,1-4H3,(H,33,38)(H,34,40)/t21-,22+,29-/m0/s1	RAQZTOHDQBTNNL-KERYWQKISA-N				lincs	LSM-35933;	;formula	C32H38N4O6
chebi:55466				methyltetrahydrophthalic anhydride		1-methylcyclohex-4-ene-1,2-dicarboxylic acid anhydride	1,2,3,6-Tetrahydromethylphthalic anhydride	CC12CC=CCC1C(=O)OC2=O	SOOZEQGBHHIHEF-UHFFFAOYSA-N	InChI=1S/C9H10O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h2-3,6H,4-5H2,1H3	MTHPA	3a,4,7,7a-tetrahydromethyl-1,3-isobenzofurandione	C9H10O3	Methyl tetrahydrophthalic anhydride	3a-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione	166.17390				beilstein	82583;	;formula	C9H10O3;	;cas	26590-20-5;	;patent	US2794030;	;pmid	1463677	9243732	1789402	9062625	7482535	9722231	15345197	10547951	10029225	9348723	15889302	9423580	8037360	2772578	9677133	1530234	2083403;	;reaxys	82583
chebi:115252				N-[(5S,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C23H35N3O4	InChI=1S/C23H35N3O4/c1-15-11-26(12-18-6-7-18)16(2)14-30-21-10-19(24-17(3)27)8-9-20(21)23(28)25(4)13-22(15)29-5/h8-10,15-16,18,22H,6-7,11-14H2,1-5H3,(H,24,27)/t15-,16+,22+/m0/s1	417.543	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CC3	YNEIZQUEDXPWMX-WJONJSRFSA-N		chebi:24995		lincs	LSM-26709;	;formula	C23H35N3O4
chebi:111714				4-chloro-N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide		592.192	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO	InChI=1S/C30H42ClN3O5S/c1-21-17-34(22(2)20-35)30(36)16-24-15-26(32-40(37,38)27-12-9-25(31)10-13-27)11-14-28(24)39-29(21)19-33(3)18-23-7-5-4-6-8-23/h9-15,21-23,29,32,35H,4-8,16-20H2,1-3H3/t21-,22-,29+/m0/s1	YELAEPJECDEDIZ-IHMCZWCLSA-N	C30H42ClN3O5S		chebi:35358		lincs	LSM-23128;	;formula	C30H42ClN3O5S
chebi:101965				(2S,3S,3aR,9bR)-7-(1-cyclopentenyl)-1-[cyclopropyl(oxo)methyl]-N-ethyl-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide		411.495	C23H29N3O4	InChI=1S/C23H29N3O4/c1-2-24-21(28)20-17(12-27)16-11-25-18(19(16)26(20)22(29)14-7-8-14)10-9-15(23(25)30)13-5-3-4-6-13/h5,9-10,14,16-17,19-20,27H,2-4,6-8,11-12H2,1H3,(H,24,28)/t16-,17-,19+,20-/m0/s1	CCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CCCC4)[C@@H]2N1C(=O)C5CC5)CO	NWUADCREYHZISA-XEYPJELSSA-N		chebi:22475		lincs	LSM-13326;	;formula	C23H29N3O4
chebi:66119				jerantinine A		382.45280	[H][C@@]12N3CC[C@]11C(Nc4cc(OC)c(O)cc14)=C(C[C@]2(CC)C=CC3)C(=O)OC	methyl (5alpha,12beta,19alpha)-15-hydroxy-16-methoxy-2,3,6,7-tetradehydroaspidospermidine-3-carboxylate	C22H26N2O4	InChI=1S/C22H26N2O4/c1-4-21-6-5-8-24-9-7-22(20(21)24)14-10-16(25)17(27-2)11-15(14)23-18(22)13(12-21)19(26)28-3/h5-6,10-11,20,23,25H,4,7-9,12H2,1-3H3/t20-,21-,22-/m0/s1	10-hydroxy-11-methoxytabersonine	QRYQVCQRVMGDEO-FKBYEOEOSA-N		chebi:35618	chebi:38481	chebi:25248		reaxys	19172518;	;formula	C22H26N2O4;	;pmid	18778099
chebi:30063				thiocyanogen		N#CSSC#N	thiocyanogen	dicyano disulfide	DTMHTVJOHYTUHE-UHFFFAOYSA-N	NCSSCN	bis[(cyanido--C)sulfur](S--S)	116.16688	C2N2S2	disulfanedicarbonitrile	Dirhodan	(SCN)2	InChI=1S/C2N2S2/c3-1-5-6-2-4		chebi:35489		beilstein	1740308;	;cas	505-14-6;	;gmelin	49510;	;formula	C2N2S2
chebi:15572		chebi:18521	chebi:170	chebi:10846		2,3-dihydroxybenzoyl 5'-adenylate		2,3-dihydroxybenzoyl 5'-adenylate	483.32628	InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16-/m1/s1	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O	(2,3-Dihydroxybenzoyl)adenylate	adenosine 5'-(2,3-dihydroxybenzoyl hydrogen phosphate)	C17H18N5O10P	ULPVJDOMCRTJSN-RVXWVPLUSA-N		chebi:37096		kegg	C04030;	;formula	C17H18N5O10P
chebi:118516				N-[(2S,3R,6R)-6-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-2-pyridinecarboxamide		C1C[C@H]([C@H](O[C@H]1CC(=O)NCC2=CC(=CC=C2)F)CO)NC(=O)C3=CC=CC=N3	BVWTUHQTVRXDSV-ZHALLVOQSA-N	C21H24FN3O4	401.432	InChI=1S/C21H24FN3O4/c22-15-5-3-4-14(10-15)12-24-20(27)11-16-7-8-17(19(13-26)29-16)25-21(28)18-6-1-2-9-23-18/h1-6,9-10,16-17,19,26H,7-8,11-13H2,(H,24,27)(H,25,28)/t16-,17-,19-/m1/s1				lincs	LSM-29965;	;formula	C21H24FN3O4
chebi:52832		chebi:52779	chebi:50975		Delta(12)-fatty acyl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC=C[*]	12,13-didehydroacyl-CoA	C34H57N7O17P3SR	960.83900	Delta(12)-acyl-coenzyme A	12,13-didehydroacyl-coenzyme A	Delta(12)-acyl-CoA		chebi:33184	chebi:51006		pmid	9546668	21080948	21300802;	;formula	C34H57N7O17P3SR
chebi:93218				N-cyclopropyl-2-[[5-methyl-2-(4-propoxyphenyl)-4-oxazolyl]methylthio]acetamide		C19H24N2O3S	CCCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)NC3CC3	HWQWUWYPFZIKDC-UHFFFAOYSA-N	InChI=1S/C19H24N2O3S/c1-3-10-23-16-8-4-14(5-9-16)19-21-17(13(2)24-19)11-25-12-18(22)20-15-6-7-15/h4-5,8-9,15H,3,6-7,10-12H2,1-2H3,(H,20,22)	360.472				lincs	LSM-3552;	;formula	C19H24N2O3S
chebi:9783				Tutin		CCAZWUJBLXKBAY-ULZPOIKGSA-N	C15H18O6	InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1	Tutin	294.300	CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2O		chebi:37581		cas	2571-22-4;	;kegg	C09570;	;knapsack	C00003381;	;formula	C15H18O6
chebi:119597				N-[[(2R,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(2-pyridinyl)acetamide		InChI=1S/C30H38N4O4/c1-21-18-34(22(2)20-35)30(37)26-15-24(13-12-23-9-5-4-6-10-23)17-32-29(26)38-27(21)19-33(3)28(36)16-25-11-7-8-14-31-25/h7-8,11,14-15,17,21-23,27,35H,4-6,9-10,16,18-20H2,1-3H3/t21-,22+,27+/m1/s1	UXOYYOHZEHALJU-VHSZZVNMSA-N	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCCC3)O[C@H]1CN(C)C(=O)CC4=CC=CC=N4)[C@@H](C)CO	C30H38N4O4	518.648		chebi:35618		lincs	LSM-31043;	;formula	C30H38N4O4
chebi:121013				2-cyano-N-(5-methyl-2-phenyl-3-pyrazolyl)-3-[5-[3-(trifluoromethyl)phenyl]-2-furanyl]-2-propenamide		InChI=1S/C25H17F3N4O2/c1-16-12-23(32(31-16)20-8-3-2-4-9-20)30-24(33)18(15-29)14-21-10-11-22(34-21)17-6-5-7-19(13-17)25(26,27)28/h2-14H,1H3,(H,30,33)	C25H17F3N4O2	IEDCAQRPGLWDLS-UHFFFAOYSA-N	CC1=NN(C(=C1)NC(=O)C(=CC2=CC=C(O2)C3=CC(=CC=C3)C(F)(F)F)C#N)C4=CC=CC=C4	462.424				lincs	LSM-32456;	;formula	C25H17F3N4O2
chebi:83477				terbutylazine-desethyl-2-hydroxy		CC(C)(C)Nc1nc(N)nc(O)n1	desethyl-2-hydroxyterbuthylazine	4-amino-6-(tert-butylamino)-1,3,5-triazin-2-ol	NUISVCFZNCYUIM-UHFFFAOYSA-N	C7H13N5O	InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)	183.21100				reaxys	7807198;	;formula	C7H13N5O
chebi:132381				2-O-deacetyleuonine		InChI=1S/C36H45NO17/c1-16-11-12-23-22(10-9-13-37-23)32(45)48-14-33(7)24-26(49-18(3)39)30(52-21(6)42)35(15-47-17(2)38)29(51-20(5)41)25(43)28(53-31(16)44)34(8,46)36(35,54-33)27(24)50-19(4)40/h9-10,13,16,24-30,43,46H,11-12,14-15H2,1-8H3/t16-,24+,25-,26+,27+,28-,29-,30+,33-,34-,35-,36-/m0/s1	XQFNOBWSYMSZPY-AMLILWTLSA-N	2-deacetyleuonine	2-deacetylwilformine	763.740	C36H45NO17	[C@@H]1([C@H]([C@@]2([C@@H](OC(=O)C)[C@H]([C@]3([C@](O)([C@]42[C@H](OC(=O)C)[C@]1([H])[C@@](COC(C5=C(CC[C@@H](C(O3)=O)C)N=CC=C5)=O)(C)O4)C)[H])O)COC(=O)C)OC(=O)C)OC(C)=O		chebi:25106	chebi:47622		cas	147362-40-1;	;knapsack	C00041262;	;pmid	16933883	23252270;	;formula	C36H45NO17;	;reaxys	18610564
chebi:114246				4-tert-butylbenzoic acid [2-[(2-methoxy-3-dibenzofuranyl)amino]-2-oxoethyl] ester		CC(C)(C)C1=CC=C(C=C1)C(=O)OCC(=O)NC2=C(C=C3C4=CC=CC=C4OC3=C2)OC	InChI=1S/C26H25NO5/c1-26(2,3)17-11-9-16(10-12-17)25(29)31-15-24(28)27-20-14-22-19(13-23(20)30-4)18-7-5-6-8-21(18)32-22/h5-14H,15H2,1-4H3,(H,27,28)	431.481	FUBUELHMJDMBQJ-UHFFFAOYSA-N	C26H25NO5				lincs	LSM-25707;	;formula	C26H25NO5
chebi:52850				FM 1-43(2+)		C30H49N3	InChI=1S/C30H49N3/c1-6-11-23-32(24-12-7-2)30-18-16-28(17-19-30)14-15-29-20-25-31(26-21-29)22-13-27-33(8-3,9-4)10-5/h14-21,25-26H,6-13,22-24,27H2,1-5H3/q+2	[H]C(=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)c1ccc(cc1)N(CCCC)CCCC	4-{2-[4-(dibutylamino)phenyl]ethenyl}-1-[3-(triethylammonio)propyl]pyridinium	OKZXHSSXTVFTDR-UHFFFAOYSA-N	451.73020		chebi:32876	chebi:35267		formula	C30H49N3
chebi:25639				octadienol		octadienols		chebi:15734	chebi:50582		formula	
chebi:69262				asnipyrone A		InChI=1S/C21H22O3/c1-15(12-16(2)13-18-8-6-5-7-9-18)10-11-19-14-20(23-4)17(3)21(22)24-19/h5-14H,1-4H3/b11-10+,15-12+,16-13+	YDNWVTUIFJBROE-CYXONCDGSA-N	COc1cc(\\C=C\\C(C)=C\\C(C)=C\\c2ccccc2)oc(=O)c1C	6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl]-4-methoxy-3-methyl-2H-pyran-2-one	322.39760	C21H22O3		chebi:75885		reaxys	21856165;	;formula	C21H22O3;	;pmid	21774474
chebi:47066				1-(2-CHLOROPHENYLSULFONYL)-3-(4-METHOXY-6-METHYL-L,3,5-TRIAZIN-2-YL)UREA		1-(2-CHLOROPHENYLSULFONYL)-3-(4-METHOXY-6-METHYL-L,3,5-TRIAZIN-2-YL)UREA	C12H12ClN5O4S	VJYIFXVZLXQVHO-UHFFFAOYSA-N	2-chloro-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonamide	InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)	[H]N(C(=O)N([H])S(=O)(=O)c1c([H])c([H])c([H])c([H])c1Cl)c1nc(OC([H])([H])[H])nc(n1)C([H])([H])[H]	357.77368				cas	64902-72-3;	;pdbechem	1CS;	;kegg	C05071;	;formula	C12H12ClN5O4S
chebi:53258				sodium citrate		citric acid trisodium salt	InChI=1S/C6H8O7.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3	trisodium citrate	258.06900	C6H5Na3O7	HRXKRNGNAMMEHJ-UHFFFAOYSA-K	trisodium 2-hydroxypropane-1,2,3-tricarboxylate	[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O				wikipedia	Trisodium_citrate;	;reaxys	3920956;	;formula	C6H5Na3O7
chebi:124629				N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-thiophenesulfonamide		C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CS3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO	563.775	VFSZYRACWGUUJQ-IPVFLDMMSA-N	C28H41N3O5S2	InChI=1S/C28H41N3O5S2/c1-20-16-31(21(2)19-32)27(33)15-23-14-24(29-38(34,35)28-10-7-13-37-28)11-12-25(23)36-26(20)18-30(3)17-22-8-5-4-6-9-22/h7,10-14,20-22,26,29,32H,4-6,8-9,15-19H2,1-3H3/t20-,21-,26-/m1/s1		chebi:35358		lincs	LSM-36071;	;formula	C28H41N3O5S2
chebi:108180				N'-[1-oxo-2-(4-propan-2-ylphenoxy)ethyl]-2-pyrazinecarbohydrazide		314.340	C16H18N4O3	QEZNYWJORFQKDY-UHFFFAOYSA-N	InChI=1S/C16H18N4O3/c1-11(2)12-3-5-13(6-4-12)23-10-15(21)19-20-16(22)14-9-17-7-8-18-14/h3-9,11H,10H2,1-2H3,(H,19,21)(H,20,22)	CC(C)C1=CC=C(C=C1)OCC(=O)NNC(=O)C2=NC=CN=C2		chebi:37622		lincs	LSM-19557;	;formula	C16H18N4O3
chebi:131176				1-(diphenylmethyl)-4-(3-phenylprop-2-enyl)piperazine		DERZBLKQOCDDDZ-UHFFFAOYSA-N	InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2	C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4	368.515	C26H28N2				lincs	LSM-2142;	;formula	C26H28N2
chebi:119584				N-[[(2R,3S)-8-(1-cyclopentenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-oxanecarboxamide		InChI=1S/C26H37N3O5/c1-17-14-29(18(2)16-30)26(32)22-12-21(19-6-4-5-7-19)13-27-24(22)34-23(17)15-28(3)25(31)20-8-10-33-11-9-20/h6,12-13,17-18,20,23,30H,4-5,7-11,14-16H2,1-3H3/t17-,18+,23-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	471.590	C26H37N3O5	UTNRSLHBUZLCKT-IXFSTUDKSA-N		chebi:35618		lincs	LSM-31030;	;formula	C26H37N3O5
chebi:120753				2-(dimethylsulfamoylamino)-9H-fluorene		C15H16N2O2S	CN(C)S(=O)(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2	InChI=1S/C15H16N2O2S/c1-17(2)20(18,19)16-13-7-8-15-12(10-13)9-11-5-3-4-6-14(11)15/h3-8,10,16H,9H2,1-2H3	CDAYLDNAWVABDZ-UHFFFAOYSA-N	288.366				lincs	LSM-32195;	;formula	C15H16N2O2S
chebi:71068				N-2-hydroxyhexadecatetraenoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O	1-O-beta-D-glucosyl-N-2-hydroxyhexadecatetraenoyl-15-methylhexadecasphing-4-enine	C39H67NO9		chebi:70815		formula	C39H67NO9
chebi:82360				N-Nitrosomethylethylamine		C3H8N2O	88.10840	RTDCJKARQCRONF-UHFFFAOYSA-N	InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3	CCN(C)N=O				cas	10595-95-6;	;kegg	C19281;	;formula	C3H8N2O
chebi:97137				1-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-cyclopentylurea		457.563	InChI=1S/C25H35N3O5/c29-15-22-24-20(13-18(32-22)14-23(30)28-10-4-1-5-11-28)19-12-17(8-9-21(19)33-24)27-25(31)26-16-6-2-3-7-16/h8-9,12,16,18,20,22,24,29H,1-7,10-11,13-15H2,(H2,26,27,31)/t18-,20-,22-,24+/m0/s1	C25H35N3O5	GFIPGJIGSRXJBU-UYLMIGBBSA-N	C1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5				lincs	LSM-8516;	;formula	C25H35N3O5
chebi:9881				Uplandicine		IHRIHUJNKKMIDN-YYGKBEQOSA-N	357.399	C[C@H](O)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12)C(C)(C)O	InChI=1S/C17H27NO7/c1-10(19)17(23,16(3,4)22)15(21)24-9-12-5-7-18-8-6-13(14(12)18)25-11(2)20/h5,10,13-14,19,22-23H,6-9H2,1-4H3/t10-,13+,14+,17-/m0/s1	C17H27NO7	Uplandicine	7-Acetyl-9-echimidinylretronecine				cas	74202-10-1;	;kegg	C10412;	;knapsack	C00002126;	;formula	C17H27NO7
chebi:51768				Alexa Fluor 568 ortho-isomer		[6-(2-carboxy-4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}phenyl)-2,2,10,10-tetramethyl-8-(sulfomethyl)-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-4-yl]methanesulfonate	791.80234	DJLBKHHGFYXTRY-UHFFFAOYSA-N	InChI=1S/C37H33N3O13S2/c1-36(2)14-19(16-54(46,47)48)22-10-25-29(12-27(22)38-36)52-30-13-28-23(20(17-55(49,50)51)15-37(3,4)39-28)11-26(30)33(25)21-6-5-18(9-24(21)34(43)44)35(45)53-40-31(41)7-8-32(40)42/h5-6,9-15,38H,7-8,16-17H2,1-4H3,(H,43,44)(H,46,47,48)(H,49,50,51)	CC1(C)Nc2cc3Oc4cc5=[NH+]C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=C1)c1ccc(cc1C(O)=O)C(=O)ON1C(=O)CCC1=O	C37H33N3O13S2		chebi:51766		formula	C37H33N3O13S2
chebi:61794				alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp		Mannotriose	alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranose	Mana1-6(Mana1-3)Mana	KJZMZIMBDAXZCX-XNRWUJQLSA-N	OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannose	(Man)3	alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man	Manalpha1-3(Manalpha1-6)Manalpha	504.43710	C18H32O16	3,6-di-O-(alpha-D-mannopyranosyl)-alpha-D-mannopyranoside	InChI=1S/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-9(23)15(14(28)16(29)31-6)34-18-13(27)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17+,18-/m1/s1		chebi:53453		kegg	G00287;	;pmid	18084740	19443021	25568069;	;formula	C18H32O16;	;reaxys	8019467
chebi:127817				(1S)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide		C23H25FN4O3	424.469	CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](NCC34CN(C4)C(=O)NC5=CC=CC=C5F)CO	GQZCUBFEWXUTQS-GOSISDBHSA-N	InChI=1S/C23H25FN4O3/c1-27-19-9-14(31-2)7-8-15(19)20-21(27)18(10-29)25-11-23(20)12-28(13-23)22(30)26-17-6-4-3-5-16(17)24/h3-9,18,25,29H,10-13H2,1-2H3,(H,26,30)/t18-/m1/s1				lincs	LSM-39373;	;formula	C23H25FN4O3
chebi:94900				N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-thiophenesulfonamide		IMPBBHMDJCWLCX-HOOSLVGPSA-N	612.591	InChI=1S/C27H31Cl2N3O5S2/c1-17-13-32(18(2)16-33)27(34)20-6-4-7-23(30-39(35,36)25-8-5-11-38-25)26(20)37-24(17)15-31(3)14-19-9-10-21(28)22(29)12-19/h4-12,17-18,24,30,33H,13-16H2,1-3H3/t17-,18+,24+/m0/s1	C27H31Cl2N3O5S2	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NS(=O)(=O)C3=CC=CS3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO		chebi:35358		lincs	LSM-6119;	;formula	C27H31Cl2N3O5S2
chebi:129021				1-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea		C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5CC5	RPQNKPQYAVBHIP-BTHRYZMCSA-N	C37H50N4O5	630.818	InChI=1S/C37H50N4O5/c1-25-21-41(26(2)24-42)36(43)32-20-30(38-37(44)39-33-14-9-12-29-11-5-6-13-31(29)33)17-18-34(32)46-27(3)10-7-8-19-45-35(25)23-40(4)22-28-15-16-28/h5-6,9,11-14,17-18,20,25-28,35,42H,7-8,10,15-16,19,21-24H2,1-4H3,(H2,38,39,44)/t25-,26+,27-,35+/m0/s1		chebi:24995		lincs	LSM-40573;	;formula	C37H50N4O5
chebi:70245				Cimiracemoside F		InChI=1S/C37H56O11/c1-17-25-20(47-37(43)28(17)48-32(5,6)30(37)42)13-33(7)22-10-9-21-31(3,4)23(46-29-27(41)26(40)19(39)15-44-29)11-12-35(21)16-36(22,35)14-24(34(25,33)8)45-18(2)38/h10,17,19-21,23-30,39-43H,9,11-16H2,1-8H3/t17-,19+,20-,21-,23-,24+,25-,26-,27+,28+,29-,30+,33-,34+,35+,36-,37-/m0/s1	676.83390	[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22C[C@@H](OC(C)=O)[C@]4(C)[C@@]5([H])[C@H](C)[C@@]6([H])OC(C)(C)[C@@H](O)[C@@]6(O)O[C@@]5([H])C[C@@]4(C)C2=CC[C@@]3([H])C1(C)C	C37H56O11	IHMRHYCBRKQAFU-CCPRSJHGSA-N				pmid	21082802;	;formula	C37H56O11
chebi:115100				LSM-26561		479.526	InChI=1S/C26H29N3O6/c1-3-28-19-8-5-4-7-18(19)26(25(28)33)21(22(30)20-10-9-17(2)35-20)23(31)24(32)29(26)12-6-11-27-13-15-34-16-14-27/h4-5,7-10,21H,3,6,11-16H2,1-2H3	C26H29N3O6	CCN1C2=CC=CC=C2C3(C1=O)C(C(=O)C(=O)N3CCCN4CCOCC4)C(=O)C5=CC=C(O5)C	LDEAOGJYCWIDPI-UHFFFAOYSA-N				lincs	LSM-26561;	;formula	C26H29N3O6
chebi:128277				[(8R,9S,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		WJPROCFBRYRJTF-SDHOMARFSA-N	390.519	CN1CCCCN2[C@@H](C1)[C@@H]([C@@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC	InChI=1S/C25H30N2O2/c1-26-15-3-4-16-27-23(17-26)25(24(27)18-28)21-11-7-19(8-12-21)5-6-20-9-13-22(29-2)14-10-20/h7-14,23-25,28H,3-4,15-18H2,1-2H3/t23-,24-,25-/m0/s1	C25H30N2O2				lincs	LSM-39832;	;formula	C25H30N2O2
chebi:57410				15-oxo-ETE(1-)		C20H29O3	15-oxo-(5Z,8Z,11Z,13E)-eicosatetraenoate	(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate	(5Z,8Z,11Z,13E)-15-oxoeicosa-5,8,11,13-tetraenoate	317.44250	(5Z,8Z,11Z,13E)-15-ketoeicosa-5,8,11,13-tetraenoate	15-oxo-5,8,11-cis-13-trans-eicosatetraenoate	InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+	(5Z,8Z,11Z,13E)-15-oxo-5,8,11,13-eicosatetraenoate	YGJTUEISKATQSM-USWFWKISSA-M	CCCCCC(=O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O		chebi:76567	chebi:131859	chebi:59836	chebi:57560		formula	C20H29O3
chebi:75367				N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide hydrochloride		QKAALLVQBOLELJ-UHFFFAOYSA-N	C14H18Cl2N2O2S	349.27600	InChI=1S/C14H17ClN2O2S.ClH/c15-14-5-3-4-11-10-12(6-7-13(11)14)20(18,19)17-9-2-1-8-16;/h3-7,10,17H,1-2,8-9,16H2;1H	Cl.NCCCCNS(=O)(=O)c1ccc2c(Cl)cccc2c1	N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide hydrochloride				reaxys	8365345;	;formula	C14H18Cl2N2O2S
chebi:107164				LSM-18518		CC1CC(N2C3=C(C=C(C=C13)C)C4(C2=O)N(C(=O)CS4)C5=CC=C(C=C5)F)(C)C	InChI=1S/C23H23FN2O2S/c1-13-9-17-14(2)11-22(3,4)26-20(17)18(10-13)23(21(26)28)25(19(27)12-29-23)16-7-5-15(24)6-8-16/h5-10,14H,11-12H2,1-4H3	YGRBMKXOAUNPHR-UHFFFAOYSA-N	C23H23FN2O2S	410.506				lincs	LSM-18518;	;formula	C23H23FN2O2S
chebi:91011				(2Z,4Z)-2,3-dichloromuconate(2-)		SOSGLWHQVQUMLM-NWJCXACMSA-L	(2Z,4Z)-2,3-dichlohexa-2,4-diendioate	C(\\C([O-])=O)=C\\C(=C(\\Cl)/C(=O)[O-])\\Cl	208.984	C6H2Cl2O4	InChI=1S/C6H4Cl2O4/c7-3(1-2-4(9)10)5(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b2-1-,5-3-	(2Z,4Z)-2,3-dichloromuconate		chebi:90883		formula	C6H2Cl2O4
chebi:102392				2-[(3R,6aS,8S,10aS)-3-hydroxy-1-(1-oxopropyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3,5-difluorophenyl)methyl]acetamide		InChI=1S/C21H28F2N2O5/c1-2-21(28)25-10-16(26)11-29-12-19-18(25)4-3-17(30-19)8-20(27)24-9-13-5-14(22)7-15(23)6-13/h5-7,16-19,26H,2-4,8-12H2,1H3,(H,24,27)/t16-,17+,18+,19-/m1/s1	CCC(=O)N1C[C@H](COC[C@@H]2[C@@H]1CC[C@H](O2)CC(=O)NCC3=CC(=CC(=C3)F)F)O	LJZGTTWSAOWWCB-YDZRNGNQSA-N	426.455	C21H28F2N2O5				lincs	LSM-13743;	;formula	C21H28F2N2O5
chebi:115027				5-[(4-chloro-1-pyrazolyl)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-furancarboxamide		USUXXCCOZZWEJK-UHFFFAOYSA-N	372.830	C17H13ClN4O2S	CC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC=C(O3)CN4C=C(C=N4)Cl	InChI=1S/C17H13ClN4O2S/c1-10-2-4-13-15(6-10)25-17(20-13)21-16(23)14-5-3-12(24-14)9-22-8-11(18)7-19-22/h2-8H,9H2,1H3,(H,20,21,23)				lincs	LSM-26489;	;formula	C17H13ClN4O2S
chebi:93061				3-chloro-N-methyl-N-[4-(1-pyrrolidinyl)but-2-ynyl]benzamide		LYFUGTMFJXJBCO-UHFFFAOYSA-N	InChI=1S/C16H19ClN2O/c1-18(9-2-3-10-19-11-4-5-12-19)16(20)14-7-6-8-15(17)13-14/h6-8,13H,4-5,9-12H2,1H3	C16H19ClN2O	290.788	CN(CC#CCN1CCCC1)C(=O)C2=CC(=CC=C2)Cl				lincs	LSM-3348;	;formula	C16H19ClN2O
chebi:129771				(6R,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide		InChI=1S/C29H33N3O4/c1-36-24-11-5-10-23(16-24)30-29(35)31-17-25-28(26(19-33)32(25)27(34)18-31)22-14-12-21(13-15-22)9-4-8-20-6-2-3-7-20/h5,10-16,20,25-26,28,33H,2-3,6-8,17-19H2,1H3,(H,30,35)/t25-,26-,28+/m0/s1	487.591	GTCWMVFGOIOCEG-UNCTUWKVSA-N	C29H33N3O4	COC1=CC=CC(=C1)NC(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5				lincs	LSM-41322;	;formula	C29H33N3O4
chebi:96258				(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		430.545	QSHHTQCGWZKCKD-DBXWQHBBSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CN=CC=C3)N=N2)[C@H](C)CO	C22H34N6O3	InChI=1S/C22H34N6O3/c1-17-11-28(18(2)15-29)22(30)7-5-9-27-13-20(24-25-27)16-31-21(17)14-26(3)12-19-6-4-8-23-10-19/h4,6,8,10,13,17-18,21,29H,5,7,9,11-12,14-16H2,1-3H3/t17-,18-,21-/m1/s1		chebi:24995		lincs	LSM-7637;	;formula	C22H34N6O3
chebi:84147				alpha-D-ribose 5-triphosphate		alpha-D-ribofuranose 5-(tetrahydrogen triphosphate)	390.06960	C5H13O14P3	InChI=1S/C5H13O14P3/c6-3-2(17-5(8)4(3)7)1-16-21(12,13)19-22(14,15)18-20(9,10)11/h2-8H,1H2,(H,12,13)(H,14,15)(H2,9,10,11)/t2-,3-,4-,5+/m1/s1	ZJJBHGDNOZLBIL-AIHAYLRMSA-N	O[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O	5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-alpha-D-ribofuranose		chebi:28232		reaxys	24666405;	;formula	C5H13O14P3
chebi:32202				tetracenomycin D3		3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid	C20H12O8	380.30448	InChI=1S/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)	OXCNORDLEQIUCT-UHFFFAOYSA-N	Cc1c(C(O)=O)c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12	Tetracenomycin D3	Tetracenomycin D(3)		chebi:35868	chebi:51286		kegg	C12368;	;formula	C20H12O8;	;cas	117241-61-9;	;pmid	3170342;	;knapsack	C00017937;	;reaxys	8807953
chebi:74245				1-octadecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phospho-D-myo-inositol(1-)		C47H80O13P	SUYDNPBYMBTSMM-LLZKZNPQSA-M	1-stearoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phospho-D-myo-inositol(1-)	InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,39,42-47,50-54H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/p-1/b7-5-,13-11-,19-17-,24-22-,30-28-/t39-,42-,43-,44+,45-,46-,47-/m1/s1	1-octadecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phospho-D-myo-inositol	1-octadecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phospho-(1D-myo-inositol)	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CC	PI(18:0/20:4(5Z,8Z,11Z,14Z,17Z))	884.10406				formula	C47H80O13P
chebi:29866		chebi:2846	chebi:13857		arsenite(3-)		InChI=1S/AsO3/c2-1(3)4/q-3	[AsO3](3-)	arsorite	AsO3	ARSENITE	trioxidoarsenate(3-)	trioxoarsenate(III)	trioxoarsenate(3-)	[O-][As]([O-])[O-]	OWTFKEBRIAXSMO-UHFFFAOYSA-N	AsO3(3-)	122.91980	Arsenite	arsenite				cas	15502-74-6;	;pdbechem	AST;	;kegg	C06697;	;gmelin	25868;	;formula	AsO3
chebi:101370				2-[(3R,6aS,8S,10aS)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide		406.492	C1CC(C1)NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3CC4=CC=CC=C4F)O	C22H31FN2O4	LTCDBOWOUBSGLM-YXYSEUPNSA-N	InChI=1S/C22H31FN2O4/c23-19-7-2-1-4-15(19)11-25-12-17(26)13-28-14-21-20(25)9-8-18(29-21)10-22(27)24-16-5-3-6-16/h1-2,4,7,16-18,20-21,26H,3,5-6,8-14H2,(H,24,27)/t17-,18+,20+,21-/m1/s1				lincs	LSM-12734;	;formula	C22H31FN2O4
chebi:120121				2-[(2S,3S,6R)-3-benzamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester		COC(=O)C[C@@H]1C=C[C@@H]([C@H](O1)CO)NC(=O)C2=CC=CC=C2	305.326	C16H19NO5	GVTOYTHYWUUIIC-MELADBBJSA-N	InChI=1S/C16H19NO5/c1-21-15(19)9-12-7-8-13(14(10-18)22-12)17-16(20)11-5-3-2-4-6-11/h2-8,12-14,18H,9-10H2,1H3,(H,17,20)/t12-,13-,14+/m0/s1		chebi:22702		lincs	LSM-31564;	;formula	C16H19NO5
chebi:121776				1-butyl-2-[(1,3-dioxo-2-isoindolyl)methylthio]-5-benzimidazolesulfonamide		InChI=1S/C20H20N4O4S2/c1-2-3-10-23-17-9-8-13(30(21,27)28)11-16(17)22-20(23)29-12-24-18(25)14-6-4-5-7-15(14)19(24)26/h4-9,11H,2-3,10,12H2,1H3,(H2,21,27,28)	444.530	AFDYPIPHTVUMJL-UHFFFAOYSA-N	CCCCN1C2=C(C=C(C=C2)S(=O)(=O)N)N=C1SCN3C(=O)C4=CC=CC=C4C3=O	C20H20N4O4S2		chebi:82851		lincs	LSM-33219;	;formula	C20H20N4O4S2
chebi:125475				8-chloro-10-[3-(dimethylamino)propyl]-3-phenothiazinol		C17H19ClN2OS	334.865	HICFFJZGXWEIHN-UHFFFAOYSA-N	CN(C)CCCN1C2=C(C=C(C=C2)O)SC3=C1C=C(C=C3)Cl	InChI=1S/C17H19ClN2OS/c1-19(2)8-3-9-20-14-6-5-13(21)11-17(14)22-16-7-4-12(18)10-15(16)20/h4-7,10-11,21H,3,8-9H2,1-2H3				lincs	LSM-36973;	;formula	C17H19ClN2OS
chebi:27711		chebi:14872	chebi:8372	chebi:26222		precorrin-3B		Precorrin 3B	3,3',3'',3'''-(7S,8S,12S,13S,14R,15S)-2,7,12,18-tetrakis(2-carboxyethyl)-3,8,17-tris(carboxymethyl)-15-hydroxy-8,13,15-trimethyl-7,8,12,13,14,15,20,24-octahydroporphyrin-13(1),14-carbolactone	InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1	KJHZYYJBHKAUHS-NXWQJPGNSA-N	894.87370	C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=C/c3[nH]c(Cc4[nH]c(c(CC(O)=O)c4CCC(O)=O)[C@](C)(O)[C@@]45N/C(=C\\C1=N\\2)[C@@H](CCC(O)=O)[C@]4(C)CC(=O)O5)c(CCC(O)=O)c3CC(O)=O	C43H50N4O17		chebi:26228		beilstein	6365776;	;kegg	C06406;	;formula	C43H50N4O17
chebi:95654				(2R)-2-[(4S,5R)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-[2-(2-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C23H29N3O4S	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=CC=N3)O[C@H]1CN(C)C)[C@H](C)CO	InChI=1S/C23H29N3O4S/c1-17-14-26(18(2)16-27)31(28,29)23-11-9-19(8-10-20-7-5-6-12-24-20)13-21(23)30-22(17)15-25(3)4/h5-7,9,11-13,17-18,22,27H,14-16H2,1-4H3/t17-,18+,22-/m0/s1	OBRGIGMGBKKHMR-SVMVAKDDSA-N	443.561		chebi:35618		lincs	LSM-7033;	;formula	C23H29N3O4S
chebi:82963				1,2-dipalmitoyl-sn-glycero-3-phospho-(1'D-myo-inositol-3'-phosphate)		C41H80O16P2	(2R)-3-[(hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propane-1,2-diyl dihexadecanoate	891.01180	InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/t33-,36+,37+,38-,39-,40-,41+/m1/s1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC	1,2-dihexadecanoyl-sn-glycero-3-phospho-(1'D-myo-inositol-3'-phosphate)	PIP[3'](16:0/16:0)	SZPQTEWIRPXBTC-KFOWTEFUSA-N		chebi:82948	chebi:17283		reaxys	8136657;	;formula	C41H80O16P2
chebi:103912				1-(1-methylcyclopentyl)-1-phenyl-4-(1-piperidinyl)-2-butyn-1-ol		TZMWHPKPISYJCM-UHFFFAOYSA-N	C21H29NO	InChI=1S/C21H29NO/c1-20(13-6-7-14-20)21(23,19-11-4-2-5-12-19)15-10-18-22-16-8-3-9-17-22/h2,4-5,11-12,23H,3,6-9,13-14,16-18H2,1H3	311.462	CC1(CCCC1)C(C#CCN2CCCCC2)(C3=CC=CC=C3)O				lincs	LSM-15265;	;formula	C21H29NO
chebi:9390				Tagitinin F		Tagitinin F	CC(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C=C2)\\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12	348.391	InChI=1S/C19H24O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h6-8,10,13-15,22H,4,9H2,1-3,5H3/b11-8-/t13-,14-,15+,18+,19-/m1/s1	XJUPOHKZSDZNBE-QDHYIOMWSA-N	C19H24O6		chebi:37581		cas	59979-57-6;	;kegg	C09554;	;knapsack	C00003370;	;formula	C19H24O6
chebi:50989				ammonium borohydride		BH8N	[H][B-]([H])([H])[H].[H][N+]([H])([H])[H]	ammonium tetrahydridoborate	32.88126	ammonium tetrahydroborate	OPVWIJPHMWVMDP-UHFFFAOYSA-O	InChI=1S/BH4.H3N/h1H4;1H3/q-1;/p+1				gmelin	163514;	;formula	BH8N
chebi:68648				dimethyl ditelluride		LCMDQKIQBKULEI-UHFFFAOYSA-N	Te2Me2	C[Te][Te]C	InChI=1S/C2H6Te2/c1-3-4-2/h1-2H3	Me2Te2	285.27000	DMDTe	C2H6Te2	dimethylditellane				cas	20334-43-4;	;pmid	18849455;	;formula	C2H6Te2;	;reaxys	1696898
chebi:19296				2,3,5-trichlorodienelactone		DDHLNXMDAUDTBS-ONEGZZNKSA-N	2,3,5-trichlorodienelactone	OC(=O)C(\\Cl)=C1OC(=O)C(Cl)=C/1Cl	InChI=1S/C6HCl3O4/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h(H,10,11)/b4-3+		chebi:23140		um-bbd_compid	c0737;	;kegg	C18242;	;formula	
chebi:127841				[(8R,9S,10S)-6-ethylsulfonyl-9-[4-[2-(2-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		InChI=1S/C24H29N3O3S/c1-2-31(29,30)26-15-5-6-16-27-22(17-26)24(23(27)18-28)20-11-8-19(9-12-20)10-13-21-7-3-4-14-25-21/h3-4,7-9,11-12,14,22-24,28H,2,5-6,15-18H2,1H3/t22-,23+,24-/m0/s1	CCS(=O)(=O)N1CCCCN2[C@@H](C1)[C@@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=CC=N4	439.572	SVGNIWFXRRYTAB-VXNXHJTFSA-N	C24H29N3O3S				lincs	LSM-39397;	;formula	C24H29N3O3S
chebi:31258				Benexate hydrochloride		InChI=1S/C23H27N3O4.ClH/c24-23(25)26-14-16-10-12-18(13-11-16)21(27)30-20-9-5-4-8-19(20)22(28)29-15-17-6-2-1-3-7-17;/h1-9,16,18H,10-15H2,(H4,24,25,26);1H/t16-,18?;	445.940	ZNYYFCHDQJQKOK-JFFAAOMISA-N	Benexate hydrochloride	C23H27N3O4.HCl	Cl.NC(=N)NC[C@H]1CCC(CC1)C(=O)Oc1ccccc1C(=O)OCc1ccccc1				cas	78718-25-9;	;kegg	C13182;	;formula	C23H27N3O4.HCl
chebi:108453				1-(3-methoxy-5-nitrophenyl)-3-(4-methylphenyl)urea		InChI=1S/C15H15N3O4/c1-10-3-5-11(6-4-10)16-15(19)17-12-7-13(18(20)21)9-14(8-12)22-2/h3-9H,1-2H3,(H2,16,17,19)	CC1=CC=C(C=C1)NC(=O)NC2=CC(=CC(=C2)OC)[N+](=O)[O-]	RMAVCEAOKKMEAX-UHFFFAOYSA-N	C15H15N3O4	301.298		chebi:35618		lincs	LSM-19829;	;formula	C15H15N3O4
chebi:76369				5'-IAGCm(1)IUp-3'		1978.18180	IAGCm(1)IUp	InChI=1S/C59H73N23O43P6/c1-76-14-71-46-30(50(76)93)70-18-81(46)55-35(89)41(124-128(101,102)109-7-20-38(120-126(96,97)98)32(86)51(115-20)78-5-3-26(84)73-59(78)95)23(118-55)10-112-129(103,104)122-39-21(116-52(33(39)87)77-4-2-25(60)72-58(77)94)8-111-130(105,106)125-42-24(119-56(36(42)90)82-17-69-29-47(82)74-57(62)75-49(29)92)11-113-131(107,108)123-40-22(117-54(34(40)88)79-15-67-27-43(61)63-12-64-44(27)79)9-110-127(99,100)121-37-19(6-83)114-53(31(37)85)80-16-68-28-45(80)65-13-66-48(28)91/h2-5,12-24,31-42,51-56,83,85-90H,6-11H2,1H3,(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H2,60,72,94)(H2,61,63,64)(H,65,66,91)(H,73,84,95)(H2,96,97,98)(H3,62,74,75,92)/t19-,20-,21-,22-,23-,24-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,51-,52-,53-,54-,55-,56-/m1/s1	IpApGpCpm(1)IpUp	I-A-G-C-m(1)I-Up	Cn1cnc2n(cnc2c1=O)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](CO)O[C@H]([C@@H]5O)n5cnc6c(O)ncnc56)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2ccc(N)nc2=O)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2ccc(=O)[nH]c2=O)[C@H]1O	C59H73N23O43P6	LHVASIDINCGXMU-PPPLDNQESA-N				pmid	10411130;	;formula	C59H73N23O43P6
chebi:36177				cytoporphyrin		C49H58N4O6	3-formyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-7,12,17-trimethyl-13-vinylporphyrin-2,18-dipropanoic acid	[H]C(=O)c1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C(O)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c(C)c4C=C)c(C)c3CCC(O)=O	7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13-trimethylporphyrin-2,18-dipropanoic acid	cytoporphyrin	OEKBVRFTJDBKQF-OCDAXXDCSA-N	799.00818	porphyrin a	InChI=1S/C49H58N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,13,15,17,23-27,46,51-52,55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59)/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-				cas	25162-02-1;	;beilstein	77538	5221043;	;gmelin	1261522;	;formula	C49H58N4O6;	;reaxys	17404064	77538
chebi:38143				1,4-dihydronaphthalene		FUPIVZHYVSCYLX-UHFFFAOYSA-N	C1C=CCc2ccccc12	C10H10	InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-6H,7-8H2	1,4-dihydronaphthalene	130.18640		chebi:38141		cas	612-17-9;	;beilstein	2038640;	;gmelin	1601335;	;formula	C10H10
chebi:131363				(Z)-3-hydroxydec-2-enedioic acid		(2Z)-3-hydroxydec-2-enedioic acid	C10H16O5	C(CCCC(=O)O)CC\\C(=C\\C(=O)O)\\O	216.231	InChI=1S/C10H16O5/c11-8(7-10(14)15)5-3-1-2-4-6-9(12)13/h7,11H,1-6H2,(H,12,13)(H,14,15)/b8-7-	ZFONAUHRORWDHV-FPLPWBNLSA-N		chebi:35692	chebi:61355	chebi:33823		formula	C10H16O5
chebi:116767				2,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-cyclopentanone		COC1=C(C=C(C=C1)C=C2CCC(=CC3=CC(=C(C=C3)OC)OC)C2=O)OC	380.435	InChI=1S/C23H24O5/c1-25-19-9-5-15(13-21(19)27-3)11-17-7-8-18(23(17)24)12-16-6-10-20(26-2)22(14-16)28-4/h5-6,9-14H,7-8H2,1-4H3	NADUQCROZYTGPH-UHFFFAOYSA-N	C23H24O5		chebi:51681		lincs	LSM-28219;	;formula	C23H24O5
chebi:15650		chebi:10936	chebi:18612	chebi:261	chebi:6424	chebi:25027		leukotriene E4		CCCCC\\C=C/C\\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O	(5S,6R,7E,9E,11Z,14Z)-6-(cystein-S-yl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid	(5S-(5R*,6S*(S*),7E,9E,11Z,14Z))-6-((2-Amino-2-carboxyethyl)thio)-5-hydroxy-7,9,11,14-eicosatetraenoic acid	(7E,9E,11Z,14Z)-(5S,6R)-6-(Cystein-S-yl)-5-hydroxyeicosa-7,9,11,14-tetraenoate	439.60900	InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1	LTE4	S-{(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]pentadeca-2,4,6,9-tetraen-1-yl}-L-cysteine	C23H37NO5S	5S-hydroxy,6R-(S-cysteinyl),7E,9E,11Z,14Z-eicosatetraenoic acid	Leukotriene E4	OTZRAYGBFWZKMX-FRFVZSDQSA-N	(7E,9E,11Z,14Z)-(5S,6R)-6-(Cystein-S-yl)-5-hydroxyicosa-7,9,11,14-tetraenoate		chebi:36164	chebi:27532	chebi:35681	chebi:25029	chebi:83822		cas	75715-89-8;	;kegg	C05952;	;pmid	19291727;	;formula	C23H37NO5S;	;lipid_maps_instance	LMFA03020002
chebi:63325				(2R,3S)-2,4',7-trihydroxyisoflavanone		InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H/t13-,15-/m1/s1	C15H12O5	O[C@@H]1Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(O)cc1	(2R,3S)-2,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	(2R,3S)-2,4',7-trihydroxyisoflavanone	YACUBWOKTPOMNW-UKRRQHHQSA-N	272.25280		chebi:72739		pmid	2226805;	;formula	C15H12O5;	;reaxys	4813209
chebi:75630				procyanidin B3		Catechin-(4alpha->8)-catechin	(2R,2'R,3S,3'S,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol	Proanthocyanidin B3	InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28+,29+/m0/s1	C30H26O12	XFZJEEAOWLFHDH-AVFWISQGSA-N	C-(4a,8)-C	O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	578.52020	Catechin(4a->8)catechin				wikipedia	Procyanidin_B3;	;kegg	C10209;	;hmdb	HMDB33974;	;formula	C30H26O12;	;lipid_maps_instance	LMPK12030003;	;cas	23567-23-9;	;patent	WO2010021935	KR20100129858;	;pmid	22783976	22629448	20568787	22744145	22868163	23411286	23829187	20131846	22747497	20955177	21950419	23131027	23971434;	;reaxys	3586582
chebi:47714				N-\{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl\}-2-methylfuran-3-carbothioamide		N-{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-methylfuran-3-carbothioamide	2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE	335.84906	C17H18ClNO2S				pdbechem	UC1;	;formula	C17H18ClNO2S
chebi:64514				sarcinapterin(4-)		C35H44N7O19P	ZZZXRXDSTUEPEK-VBKPQRTLSA-J	InChI=1S/C35H48N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14,18-22,27-29,34,37,43-44,49-51H,7-13H2,1-2H3,(H,39,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H3,36,38,41,42,53)/p-4/t14-,18+,19+,20-,21+,22-,27+,28-,29-,34+/m1/s1	897.73310	1-(4-{[(1R)-1-(2-amino-7-methyl-4-oxo-4,8-dihydropteridin-6-yl)ethyl]amino}phenyl)-5-O-[5-O-({[(2S)-4-carboxylato-1-{[(1S)-1,3-dicarboxylatopropyl]amino}-1-oxobutan-2-yl]oxy}phosphinato)-alpha-D-ribofuranosyl]-1-deoxy-D-ribitol	C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)c1nc2c(nc(N)nc2=O)[nH]c1C		chebi:27092		metacyc	CPD-10764;	;formula	C35H44N7O19P;	;pmid	6698019
chebi:94051				4-(3-methylanilino)-4-oxobutanoic acid		C11H13NO3	InChI=1S/C11H13NO3/c1-8-3-2-4-9(7-8)12-10(13)5-6-11(14)15/h2-4,7H,5-6H2,1H3,(H,12,13)(H,14,15)	207.226	VRJAEQGSNATVEE-UHFFFAOYSA-N	CC1=CC(=CC=C1)NC(=O)CCC(=O)O		chebi:13248		lincs	LSM-4651;	;formula	C11H13NO3
chebi:130649				N-[[(3R,9S,10S)-16-benzamido-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		InChI=1S/C35H44N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h5-7,11-18,20,24-26,32,40H,8-10,19,21-23H2,1-4H3,(H,37,41)/t24-,25+,26+,32+/m0/s1	LFSFSXVVLAKPPY-MQBJWECPSA-N	C35H44N4O6	C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	616.748		chebi:24995		lincs	LSM-42198;	;formula	C35H44N4O6
chebi:128975				(1R,2aR,8bR)-N-(2-fluorophenyl)-1-(hydroxymethyl)-4-[oxo(2-pyridinyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide		432.448	InChI=1S/C24H21FN4O3/c25-16-8-2-3-9-17(16)27-24(32)29-20-13-28(23(31)18-10-5-6-12-26-18)19-11-4-1-7-15(19)22(20)21(29)14-30/h1-12,20-22,30H,13-14H2,(H,27,32)/t20-,21-,22+/m0/s1	ZPDCCBMYJGFFFY-FDFHNCONSA-N	C24H21FN4O3	C1[C@H]2[C@H]([C@@H](N2C(=O)NC3=CC=CC=C3F)CO)C4=CC=CC=C4N1C(=O)C5=CC=CC=N5				lincs	LSM-40527;	;formula	C24H21FN4O3
chebi:103716				(2R,3S)-8-(2-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3F)O[C@H]1CNC)[C@@H](C)CO	SHRVDEFCKQVYRH-NJSLBKSFSA-N	C21H26FN3O3	InChI=1S/C21H26FN3O3/c1-13-11-25(14(2)12-26)21(27)17-8-15(16-6-4-5-7-18(16)22)9-24-20(17)28-19(13)10-23-3/h4-9,13-14,19,23,26H,10-12H2,1-3H3/t13-,14-,19-/m0/s1	387.449				lincs	LSM-15060;	;formula	C21H26FN3O3
chebi:67706				Talaperoxide A		(1R,6S,9S,10S)-2,2,6-Trimethyl-5-oxo-7,8-dioxatricyclo[7.3.1.0(1,6)]tridec-10-yl acetate	KLVLZPYIONMIPB-YXAMBPQSSA-N	CC(=O)O[C@H]1CC[C@]23C[C@@H]1OO[C@]2(C)C(=O)CCC3(C)C	296.35880	C16H24O5	InChI=1S/C16H24O5/c1-10(17)19-11-5-8-16-9-12(11)20-21-15(16,4)13(18)6-7-14(16,2)3/h11-12H,5-9H2,1-4H3/t11-,12-,15+,16+/m0/s1		chebi:23482		pmid	21545109;	;formula	C16H24O5
chebi:121580				[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-[5-[(4-chloro-2-methoxyphenoxy)methyl]-3-isoxazolyl]methanone		RSMMFESIRCIKHU-OCCSQVGLSA-N	376.835	InChI=1S/C19H21ClN2O4/c1-24-18-8-13(20)5-6-17(18)25-11-15-9-16(21-26-15)19(23)22-10-12-3-2-4-14(22)7-12/h5-6,8-9,12,14H,2-4,7,10-11H2,1H3/t12-,14+/m1/s1	COC1=C(C=CC(=C1)Cl)OCC2=CC(=NO2)C(=O)N3C[C@@H]4CCC[C@H]3C4	C19H21ClN2O4		chebi:51683		lincs	LSM-33023;	;formula	C19H21ClN2O4
chebi:38430				1-benzazepine		143.18520	DQFQCHIDRBIESA-UHFFFAOYSA-N	N1C=CC=Cc2ccccc12	C10H9N	1H-1-benzazepine	InChI=1S/C10H9N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-8,11H				beilstein	1363726;	;formula	C10H9N
chebi:93977				2-[2-(1,3-benzothiazol-2-ylsulfonyl)ethylthio]-4,6-dimethyl-3-pyridinecarbonitrile		CC1=CC(=NC(=C1C#N)SCCS(=O)(=O)C2=NC3=CC=CC=C3S2)C	InChI=1S/C17H15N3O2S3/c1-11-9-12(2)19-16(13(11)10-18)23-7-8-25(21,22)17-20-14-5-3-4-6-15(14)24-17/h3-6,9H,7-8H2,1-2H3	C17H15N3O2S3	389.519	XMKRPODAKCRUFA-UHFFFAOYSA-N				lincs	LSM-4562;	;formula	C17H15N3O2S3
chebi:66402				8,8a-epoxymorellic acid		DHCUJGJZVIRMQU-ZZBIGSJJSA-N	576.63350	InChI=1S/C33H36O9/c1-15(2)8-9-18-23-17(11-12-29(4,5)39-23)21(34)20-24(18)40-33-27-22(35)19(26-32(33,42-26)25(20)36)14-31(33,30(6,7)41-27)13-10-16(3)28(37)38/h8,10-12,19,26-27,34H,9,13-14H2,1-7H3,(H,37,38)/b16-10-/t19-,26?,27+,31+,32?,33+/m1/s1	C33H36O9	(2Z)-4-[(2S,3aR,6S,6aR)-13-hydroxy-5,5,10,10-tetramethyl-8-(3-methylbut-2-en-1-yl)-3,14-dioxo-1a,2,3,3a-tetrahydro-10H,14H-2,6-methanofuro[3,2-g]oxireno[k]pyrano[3,2-b]xanthen-6(5H)-yl]-2-methylbut-2-enoic acid	[H][C@@]12C[C@@]3(C\\C=C(\\C)C(O)=O)C(C)(C)O[C@@]([H])(C1=O)[C@]31Oc3c(CC=C(C)C)c4OC(C)(C)C=Cc4c(O)c3C(=O)C11OC21		chebi:32955	chebi:3992	chebi:79020	chebi:35951		reaxys	11109913;	;formula	C33H36O9;	;pmid	17117343
chebi:38379				10-dodecenoic acid		10-dodecenoic acid	dodec-10-enoic acids	C12H22O2	dodec-10-enoic acid	12:1, n-2	[H]C(C)=CCCCCCCCCC(O)=O	198.30188	10-lauroleic acid	10-lauroleic acids	C12:1, n-2	AZCVFLMXESYPIR-UHFFFAOYSA-N	InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3H,4-11H2,1H3,(H,13,14)	10-dodecenoic acids		chebi:23867		reaxys	8483841;	;formula	C12H22O2;	;lipid_maps_instance	LMFA01030042
chebi:49227				(1S,6S)-gamma-himachalene		InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+/m1/s1	(4aS,9aS)-3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene	[H][C@]12CCC(C)=C[C@]1([H])C(C)(C)CCC=C2C	PUWNTRHCKNHSAT-KGLIPLIRSA-N	1beta-himachal-4,10-diene	C15H24	204.35106		chebi:49226		beilstein	3046930;	;formula	C15H24
chebi:51334		chebi:51332	chebi:37860		SO-thioperoxol		organosulfenic acids	OS[*]	HOSR	49.07200	sulfenic acids	SO-thioperoxol	SO-thioperoxols				formula	HOSR
chebi:93136				N-cyclopropyl-2-[[2-(4-ethylphenyl)-5-methyl-4-oxazolyl]methylthio]acetamide		InChI=1S/C18H22N2O2S/c1-3-13-4-6-14(7-5-13)18-20-16(12(2)22-18)10-23-11-17(21)19-15-8-9-15/h4-7,15H,3,8-11H2,1-2H3,(H,19,21)	CCC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)NC3CC3	C18H22N2O2S	330.446	SUCKTGWMLQGJGX-UHFFFAOYSA-N				lincs	LSM-3447;	;formula	C18H22N2O2S
chebi:5700				Hexamethonium		202.380	C[N+](C)(C)CCCCCC[N+](C)(C)C	InChI=1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2	Hexamethonium	VZJFGSRCJCXDSG-UHFFFAOYSA-N	C12H30N2				cas	60-26-4;	;lincs	LSM-5277;	;kegg	C07510;	;formula	C12H30N2
chebi:113922				N-[[(2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide		C22H28BrN3O5S	RBKHQDVGCDKRON-GQIGUUNPSA-N	526.445	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)Br)[C@@H](C)CO	InChI=1S/C22H28BrN3O5S/c1-14-5-7-18(8-6-14)32(29,30)25(4)12-20-15(2)11-26(16(3)13-27)22(28)19-9-17(23)10-24-21(19)31-20/h5-10,15-16,20,27H,11-13H2,1-4H3/t15-,16+,20-/m1/s1		chebi:35358		lincs	LSM-25354;	;formula	C22H28BrN3O5S
chebi:72050				phosphatidylserine 32:0(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O	phosphatidylserine(32:0)	734.9607	C38H73NO10P	PS 32:0	PS(32:0)		chebi:57262		formula	C38H73NO10P
chebi:66397				monodictyochromone B		(2S,2'R)-5,5'-dihydroxy-2-[(2R,3R)-3-hydroxy-5-oxotetrahydrofuran-2-yl]-2,2',7-trimethyl-2'-[(2R,3S)-3-methyl-5-oxotetrahydrofuran-2-yl]-2,2',3,3'-tetrahydro-4H,4'H-6,6'-bichromene-4,4'-dione	[H][C@]1(OC(=O)C[C@@H]1C)[C@@]1(C)CC(=O)c2c(O1)ccc(c2O)-c1c(C)cc2O[C@@](C)(CC(=O)c2c1O)[C@]1([H])OC(=O)C[C@H]1O	InChI=1S/C30H30O11/c1-12-7-19-24(17(33)11-30(4,41-19)28-15(31)9-21(35)39-28)26(37)22(12)14-5-6-18-23(25(14)36)16(32)10-29(3,40-18)27-13(2)8-20(34)38-27/h5-7,13,15,27-28,31,36-37H,8-11H2,1-4H3/t13-,15+,27+,28+,29+,30-/m0/s1	C30H30O11	YSURVZRGQKOUAG-QXBVHLSASA-N	566.55260		chebi:38763	chebi:37581	chebi:35681		pmid	18939864;	;formula	C30H30O11;	;reaxys	19388413
chebi:100087				2-[(1R,3R,4aS,9aR)-6-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]acetic acid methyl ester		C23H23NO8	COC(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)C4=CC5=C(C=C4)OCO5	HFIMGBHSBJMCIP-SQKDIAQBSA-N	InChI=1S/C23H23NO8/c1-28-21(26)9-14-8-16-15-7-13(3-5-17(15)32-22(16)20(10-25)31-14)24-23(27)12-2-4-18-19(6-12)30-11-29-18/h2-7,14,16,20,22,25H,8-11H2,1H3,(H,24,27)/t14-,16+,20-,22-/m1/s1	441.432				lincs	LSM-11466;	;formula	C23H23NO8
chebi:75151				1-(alk-1-enyl)-sn-glycero-3-phosphoserine(1-)		[NH3+][C@@H](COP([O-])(=O)OC[C@H](O)COC=C[*])C([O-])=O	C8H14NO8PR	1-alkenyl-sn-glycero-3-phosphoserine(1-)	1-(alk-1-enyl)-sn-lysophosphatidyl-L-serine(1-)	1-(alk-1-enyl)-sn-glycero-3-phospho-L-serine		chebi:62643		formula	C8H14NO8PR
chebi:82869				(24S)-24-hydroxycholesterol ester		C28H45O3R	429.65510	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC([*])=O	(24S)-24-hydroxycholesterol ester		chebi:35915		pmid	24620755;	;formula	C28H45O3R
chebi:105899				3-[5-(2-methoxyethylthio)-4-methyl-1,2,4-triazol-3-yl]benzonitrile		CN1C(=NN=C1SCCOC)C2=CC=CC(=C2)C#N	C13H14N4OS	InChI=1S/C13H14N4OS/c1-17-12(11-5-3-4-10(8-11)9-14)15-16-13(17)19-7-6-18-2/h3-5,8H,6-7H2,1-2H3	JUQOHHAILSTQRK-UHFFFAOYSA-N	274.343				lincs	LSM-17260;	;formula	C13H14N4OS
chebi:68410				plakortolide M		(3S,4aR,7aR)-3-[12-(4-hydroxyphenyl)dodecyl]-3,4a-dimethyltetrahydrofuro[3,2-c][1,2]dioxin-6(3H)-one	InChI=1S/C26H40O5/c1-25(20-26(2)23(30-31-25)19-24(28)29-26)18-12-10-8-6-4-3-5-7-9-11-13-21-14-16-22(27)17-15-21/h14-17,23,27H,3-13,18-20H2,1-2H3/t23-,25+,26-/m1/s1	QRPPIDRCLPPPDS-DMTNHVFBSA-N	432.59280	[H][C@@]12CC(=O)O[C@]1(C)C[C@](C)(CCCCCCCCCCCCc1ccc(O)cc1)OO2	C26H40O5		chebi:37581		reaxys	21309209;	;formula	C26H40O5;	;pmid	21261297
chebi:63029				alpha-D-Galp-(1->4)-beta-D-Galp-O(CH2)2S(CH2)2CONH2		473.49300	3-[(2-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl]oxy}ethyl)sulfanyl]propanamide	alpha-D-Gal-(1->4)-beta-D-Gal-O(CH2)2S(CH2)2CONH2	C17H31NO12S	NC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	LPARFLZUCYCTEP-VUSVBOCRSA-N	InChI=1S/C17H31NO12S/c18-9(21)1-3-31-4-2-27-16-14(26)12(24)15(8(6-20)29-16)30-17-13(25)11(23)10(22)7(5-19)28-17/h7-8,10-17,19-20,22-26H,1-6H2,(H2,18,21)/t7-,8-,10+,11+,12-,13-,14-,15+,16-,17-/m1/s1		chebi:22327	chebi:29347		pmid	2456994;	;formula	C17H31NO12S
chebi:83473				flufenacet ESA		C11H14FNO4S	275.29700	InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17)	CC(C)N(C(=O)CS(O)(=O)=O)c1ccc(F)cc1	2-[(4-fluorophenyl)(propan-2-yl)amino]-2-oxoethanesulfonic acid	SZCMHDLOUVZYST-UHFFFAOYSA-N		chebi:33551		formula	C11H14FNO4S
chebi:4490				Dianoside A		InChI=1S/C42H66O15/c1-37(2)13-15-42(36(53)57-34-32(50)30(48)28(46)23(19-44)55-34)16-14-39(4)20(21(42)17-37)7-8-24-38(3)11-10-26(41(6,35(51)52)25(38)9-12-40(24,39)5)56-33-31(49)29(47)27(45)22(18-43)54-33/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22+,23+,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34-,38+,39+,40+,41-,42-/m0/s1	810.966	YYXPXYDYZRXSJH-BEVNDZSHSA-N	Dianoside A	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)([C@@H]5CC[C@@]34C)C(O)=O)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C42H66O15				cas	91652-87-8;	;kegg	C08941;	;knapsack	C00003515;	;formula	C42H66O15
chebi:9139		chebi:600437	chebi:46436		sildenafil		CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1	474.57600	C22H30N6O4S	BNRNXUUZRGQAQC-UHFFFAOYSA-N	5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one	sildenafil	InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)	1-((3-(4,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-d)pyrimidin-5-yl)-4-ethoxyphenyl)sulfonyl)-4-methylpiperazine		chebi:35358		wikipedia	Sildenafil;	;beilstein	7673458;	;lincs	LSM-3797;	;kegg	C07259	D08514;	;formula	C22H30N6O4S	474.57600;	;patent	US5250534	EP463756;	;cas	139755-83-2;	;drugbank	DB00203;	;pdbechem	VIA
chebi:95676				LSM-7055		KGPKEHLIXQTDQP-FRQCXROJSA-N	CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)S(=O)(=O)C3=CN(C=N3)C)C)[C@H](C)CO	InChI=1S/C22H31N5O5S/c1-6-7-17-8-18-21(23-9-17)32-19(15(2)10-27(22(18)29)16(3)13-28)11-26(5)33(30,31)20-12-25(4)14-24-20/h6-9,12,14-16,19,28H,10-11,13H2,1-5H3/t15-,16+,19+/m0/s1	C22H31N5O5S	477.579		chebi:35618		lincs	LSM-7055;	;formula	C22H31N5O5S
chebi:31205		chebi:250549		amlexanox		2-amino-5-oxo-7-(propan-2-yl)-5H-chromeno[2,3-b]pyridine-3-carboxylic acid	CC(C)c1ccc2oc3nc(N)c(cc3c(=O)c2c1)C(O)=O	amlexanox	amlexanoxo	SGRYPYWGNKJSDL-UHFFFAOYSA-N	C16H14N2O4	amlexanoxum	InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)	2-Amino-7-isopropyl-5-oxo-5H-(1)benzopyrano(2,3-b)pyridine-3-carboxylic acid	298.29340		chebi:25384		wikipedia	Amlexanox;	;beilstein	556384;	;lincs	LSM-5432;	;kegg	D01828;	;formula	C16H14N2O4;	;cas	68302-57-8;	;drugbank	DB01025;	;pmid	3989816	12873507
chebi:115679				1-(4-ethoxyphenyl)-3-[(1,3,3-trimethyl-2-indolylidene)methyl]pyrrolidine-2,5-dione		InChI=1S/C24H26N2O3/c1-5-29-18-12-10-17(11-13-18)26-22(27)15-16(23(26)28)14-21-24(2,3)19-8-6-7-9-20(19)25(21)4/h6-14,16H,5,15H2,1-4H3	CCOC1=CC=C(C=C1)N2C(=O)CC(C2=O)C=C3C(C4=CC=CC=C4N3C)(C)C	C24H26N2O3	VHZKNCQLDVENIL-UHFFFAOYSA-N	390.476				lincs	LSM-27136;	;formula	C24H26N2O3
chebi:92688				3-(2-chlorophenyl)-6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine		C21H17ClF2N4O2S	LFZGKSILZCJTOF-UHFFFAOYSA-N	InChI=1S/C21H17ClF2N4O2S/c22-15-4-2-1-3-14(15)19-25-26-21-28(19)27-16(11-31-21)13-7-8-17(30-20(23)24)18(9-13)29-10-12-5-6-12/h1-4,7-9,12,20H,5-6,10-11H2	462.902	C1CC1COC2=C(C=CC(=C2)C3=NN4C(=NN=C4SC3)C5=CC=CC=C5Cl)OC(F)F				lincs	LSM-2867;	;formula	C21H17ClF2N4O2S
chebi:93469				6-(2,4-dibromoanilino)-2-methyl-5-nitro-1H-pyrimidin-4-one		YMUORZKXTRCHID-UHFFFAOYSA-N	C11H8Br2N4O3	CC1=NC(=O)C(=C(N1)NC2=C(C=C(C=C2)Br)Br)[N+](=O)[O-]	InChI=1S/C11H8Br2N4O3/c1-5-14-10(9(17(19)20)11(18)15-5)16-8-3-2-6(12)4-7(8)13/h2-4H,1H3,(H2,14,15,16,18)	404.014				lincs	LSM-3883;	;formula	C11H8Br2N4O3
chebi:111978				2-methoxy-N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		InChI=1S/C21H33N3O5/c1-14-10-23(3)15(2)12-29-18-8-7-16(22-20(25)13-27-5)9-17(18)21(26)24(4)11-19(14)28-6/h7-9,14-15,19H,10-13H2,1-6H3,(H,22,25)/t14-,15-,19+/m0/s1	C21H33N3O5	GMHRVVGQOPSCBZ-YZVOILCLSA-N	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C	407.505		chebi:24995		lincs	LSM-23391;	;formula	C21H33N3O5
chebi:100653				N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		ZTXXWNNQGVNFQF-AXHZCLLHSA-N	CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=N3)C	InChI=1S/C27H36N4O5/c1-6-9-25(32)29-20-11-12-23-21(14-20)26(33)30(4)16-24(35-5)18(2)15-31(19(3)17-36-23)27(34)22-10-7-8-13-28-22/h7-8,10-14,18-19,24H,6,9,15-17H2,1-5H3,(H,29,32)/t18-,19-,24+/m0/s1	496.600	C27H36N4O5		chebi:24995		lincs	LSM-12027;	;formula	C27H36N4O5
chebi:28417		chebi:14294	chebi:5308	chebi:24208		gentamycin C		447.527	Gentamicin C	C19H37N5O7R2				cas	11097-82-8;	;kegg	C01918;	;formula	C19H37N5O7R2
chebi:46468				RRR-ALPHA-TOCOPHERYLQUINONE		InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1	LTVDFSLWFKLJDQ-IEOSBIPESA-N	446.70550	C29H50O3	[H]O[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C1=C(C(=O)C(=C(C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]				formula	C29H50O3
chebi:115790				N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide		GQKMEBDXNYRVIF-TWOQFEAHSA-N	InChI=1S/C22H35N3O4/c1-7-8-21(26)23-17-9-10-18-19(11-17)29-14-16(3)24(4)12-15(2)20(28-6)13-25(5)22(18)27/h9-11,15-16,20H,7-8,12-14H2,1-6H3,(H,23,26)/t15-,16-,20+/m0/s1	C22H35N3O4	405.532	CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C)C)OC)C		chebi:24995		lincs	LSM-27247;	;formula	C22H35N3O4
chebi:109619				2-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylthio]-1,3,4-oxadiazole		C1OC2=C(O1)C=C(C=C2)C3=NN=C(O3)SCC4=NN=C(O4)C5=CC=C(C=C5)F	C18H11FN4O4S	FYWMFAYWSDLBRO-UHFFFAOYSA-N	398.370	InChI=1S/C18H11FN4O4S/c19-12-4-1-10(2-5-12)16-21-20-15(26-16)8-28-18-23-22-17(27-18)11-3-6-13-14(7-11)25-9-24-13/h1-7H,8-9H2				lincs	LSM-21047;	;formula	C18H11FN4O4S
chebi:119809				3-(3-phenyl-2,1-benzoxazol-5-yl)-2-propenoic acid		265.264	InChI=1S/C16H11NO3/c18-15(19)9-7-11-6-8-14-13(10-11)16(20-17-14)12-4-2-1-3-5-12/h1-10H,(H,18,19)	C1=CC=C(C=C1)C2=C3C=C(C=CC3=NO2)C=CC(=O)O	FCMHXGNYHDXIPU-UHFFFAOYSA-N	C16H11NO3		chebi:23252		lincs	LSM-31253;	;formula	C16H11NO3
chebi:71437				isotridecanoyl-CoA		C34H60N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(11-methyldodecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	11-methyldodecanoyl-CoA	SAZRNJMTRRCRJX-QYIUPXBKSA-N	963.86300	11-methyldodecanoyl-coenzyme A	InChI=1S/C34H60N7O17P3S/c1-22(2)12-10-8-6-5-7-9-11-13-25(43)62-17-16-36-24(42)14-15-37-32(46)29(45)34(3,4)19-55-61(52,53)58-60(50,51)54-18-23-28(57-59(47,48)49)27(44)33(56-23)41-21-40-26-30(35)38-20-39-31(26)41/h20-23,27-29,33,44-45H,5-19H2,1-4H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t23-,27-,28-,29+,33-/m1/s1	isotridecanoyl-coenzyme A	CC(C)CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:61907	chebi:25271		formula	C34H60N7O17P3S
chebi:120966				4,6-dimethyl-3-[3-(1-naphthalenyl)-1-oxoprop-2-enyl]-1H-pyridin-2-one		CC1=CC(=C(C(=O)N1)C(=O)C=CC2=CC=CC3=CC=CC=C32)C	303.355	C20H17NO2	LTUAOGFECIPAMP-UHFFFAOYSA-N	InChI=1S/C20H17NO2/c1-13-12-14(2)21-20(23)19(13)18(22)11-10-16-8-5-7-15-6-3-4-9-17(15)16/h3-12H,1-2H3,(H,21,23)				lincs	LSM-32409;	;formula	C20H17NO2
chebi:107401				3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[(1,3-dimethyl-4-pyrazolyl)methyl]-2-propenamide		C23H23BrClN3O3	CC1=NN(C=C1CNC(=O)C=CC2=CC(=C(C=C2)OC)COC3=C(C=C(C=C3)Cl)Br)C	InChI=1S/C23H23BrClN3O3/c1-15-18(13-28(2)27-15)12-26-23(29)9-5-16-4-7-21(30-3)17(10-16)14-31-22-8-6-19(25)11-20(22)24/h4-11,13H,12,14H2,1-3H3,(H,26,29)	504.804	GSKFOCKLAVDXHB-UHFFFAOYSA-N		chebi:23247		lincs	LSM-18755;	;formula	C23H23BrClN3O3
chebi:76629				2-lysophosphatidic acid		OC(COC([*])=O)COP(O)(O)=O	1-acylglycerol-3-phosphates	1-acylglycero-3-phosphate	1-acylglycero-3-phosphates	199.07590	1-acylglycero-3-phosphatidic acid	1-acylglycerol-3-phosphate	C4H8O7PR		chebi:32957		formula	C4H8O7PR
chebi:62018				[8)-alpha-Neu5Pr-(2->]4		[alpha-NeuNPr-(2->8)]4	1239.13990	InChI=1S/C48H78N4O33/c1-5-25(62)49-29-17(57)9-45(78,41(70)71)82-38(29)34(67)22(14-54)79-47(43(74)75)11-19(59)31(51-27(64)7-3)40(84-47)36(69)24(16-56)81-48(44(76)77)12-20(60)32(52-28(65)8-4)39(85-48)35(68)23(15-55)80-46(42(72)73)10-18(58)30(50-26(63)6-2)37(83-46)33(66)21(61)13-53/h17-24,29-40,53-61,66-69,78H,5-16H2,1-4H3,(H,49,62)(H,50,63)(H,51,64)(H,52,65)(H,70,71)(H,72,73)(H,74,75)(H,76,77)/t17-,18-,19-,20-,21+,22+,23+,24+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,45+,46+,47+,48+/m0/s1	C48H78N4O33	(NeuPr)-4	alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr-(2->8)-alpha-Neu5Pr	3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-3,5-dideoxy-5-propanamido-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid	[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CC)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O	MOGWYQQKWNBZGN-PJRFNICESA-N		chebi:62297		pmid	9166422;	;formula	C48H78N4O33
chebi:92675				N,N-diethyl-4-hydroxy-3-methoxybenzamide		CCN(CC)C(=O)C1=CC(=C(C=C1)O)OC	223.269	InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3	BQJODPIMMWWMFC-UHFFFAOYSA-N	C12H17NO3		chebi:51683		lincs	LSM-2846;	;formula	C12H17NO3
chebi:121341				[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-[4-(1-piperidinylsulfonyl)phenyl]methanone		431.894	C20H18ClN3O4S	InChI=1S/C20H18ClN3O4S/c21-16-8-4-15(5-9-16)19-22-23-20(28-19)18(25)14-6-10-17(11-7-14)29(26,27)24-12-2-1-3-13-24/h4-11H,1-3,12-13H2	C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)C3=NN=C(O3)C4=CC=C(C=C4)Cl	NFSONIZEOOZGHR-UHFFFAOYSA-N		chebi:76224		lincs	LSM-32784;	;formula	C20H18ClN3O4S
chebi:9060				Scorpioidin		276.328	InChI=1S/C16H20O4/c1-10-5-4-6-12(16(18)19-3)7-8-13-11(2)15(17)20-14(13)9-10/h5,7,13-14H,2,4,6,8-9H2,1,3H3/b10-5+,12-7-/t13-,14+/m1/s1	COC(=O)C1=C\\C[C@H]2[C@H](C\\C(C)=C\\CC\\1)OC(=O)C2=C	OXZSJXCNOUZXAQ-SOVPUBKQSA-N	Scorpioidin	C16H20O4		chebi:73011		cas	76045-40-4;	;kegg	C09548;	;knapsack	C00003367;	;formula	C16H20O4
chebi:39028				2-butyltetrahydrofuran		CCCCC1CCCO1	2-Butyl-tetrahydrofuran	2-butyltetrahydrofuran	GBOMEIMCQWMHGB-UHFFFAOYSA-N	1,4-epoxyoctane	128.21204	InChI=1S/C8H16O/c1-2-3-5-8-6-4-7-9-8/h8H,2-7H2,1H3	C8H16O				beilstein	102917;	;cas	1004-29-1;	;formula	C8H16O
chebi:37445		chebi:24076	chebi:24074		folic acids		folate	folates				formula	
chebi:6901				Metocurine iodide		Metubine iodide	C40H48N2O6.2I	Metocurine iodide				cas	7601-55-0;	;kegg	D00761;	;formula	C40H48N2O6.2I
chebi:2222				6-O-Methyleuparin		InChI=1S/C14H14O3/c1-8(2)12-6-10-5-11(9(3)15)14(16-4)7-13(10)17-12/h5-7H,1H2,2-4H3	230.260	COc1cc2oc(cc2cc1C(C)=O)C(C)=C	C14H14O3	6-O-Methyleuparin	XFSSPJGVPRWHLS-UHFFFAOYSA-N				cas	34293-13-5;	;kegg	C08762;	;knapsack	C00002402;	;formula	C14H14O3
chebi:102825				N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(2-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		C25H29N3O5	InChI=1S/C25H29N3O5/c29-14-22-24-20(11-18(32-22)12-23(30)27-13-17-6-1-2-9-26-17)19-10-16(7-8-21(19)33-24)28-25(31)15-4-3-5-15/h1-2,6-10,15,18,20,22,24,29H,3-5,11-14H2,(H,27,30)(H,28,31)/t18-,20+,22-,24-/m1/s1	451.516	WYDHQCWIOCTAOJ-USHXRURQSA-N	C1CC(C1)C(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@@H](O[C@@H]4CO)CC(=O)NCC5=CC=CC=N5				lincs	LSM-14171;	;formula	C25H29N3O5
chebi:125352				N-(2-ethoxyphenyl)-2-(4-methoxyphenoxy)propanamide		315.364	InChI=1S/C18H21NO4/c1-4-22-17-8-6-5-7-16(17)19-18(20)13(2)23-15-11-9-14(21-3)10-12-15/h5-13H,4H2,1-3H3,(H,19,20)	DVWFDOIIZJNOML-UHFFFAOYSA-N	C18H21NO4	CCOC1=CC=CC=C1NC(=O)C(C)OC2=CC=C(C=C2)OC		chebi:13248		lincs	LSM-36824;	;formula	C18H21NO4
chebi:28292		chebi:24211	chebi:5311		gentamycin C2		C20H41N5O7	[H][C@](C)(N)[C@]1([H])CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1	InChI=1S/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3/t8-,9-,10+,11-,12+,13+,14-,15-,16-,17-,18-,19-,20+/m1/s1	Gentamycin C2	Gentamicin C2	463.56904	XUFIWSHGXVLULG-JYDJLPLMSA-N	O-3-Deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6,7-pentadeoxy-alpha-D-ribo-heptopyranosyl-(1-4))-2-deoxy-D-streptamine	(1R,2S,3R,4R,6S)-4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6,7-pentadeoxy-alpha-D-ribo-heptopyranoside		chebi:28417		cas	25876-11-3;	;kegg	C02033;	;formula	C20H41N5O7
chebi:128379				LSM-39934		UEFOLBWVTVSDRS-RZUBCFFCSA-N	InChI=1S/C23H27N3O3/c1-3-5-16-6-8-17(9-7-16)22-19(26(20(22)15-27)21(28)4-2)14-25-23(29)18-10-12-24-13-11-18/h3,5-13,19-20,22,27H,4,14-15H2,1-2H3,(H,25,29)/t19-,20+,22-/m1/s1	C23H27N3O3	CCC(=O)N1[C@@H]([C@H]([C@@H]1CO)C2=CC=C(C=C2)C=CC)CNC(=O)C3=CC=NC=C3	393.480				lincs	LSM-39934;	;formula	C23H27N3O3
chebi:43977				7-methyl-7,8-dihydroguanosine-5'-diphosphate		7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE	7-methyl-7,8-dihydroguanosine 5'-(trihydrogen diphosphate)	CN1CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12	QQODJOAVWUWVHJ-KQYNXXCUSA-N	InChI=1S/C11H19N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1	459.24300	C11H19N5O11P2		chebi:37038		cas	104809-16-7;	;reaxys	1198218;	;formula	C11H19N5O11P2
chebi:47276		chebi:21215		L-6'-bromotryptophan		C11H11BrN2O2	6-bromo-L-tryptophan	InChI=1S/C11H11BrN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1	283.12100	OAORYCZPERQARS-VIFPVBQESA-N	N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(O)=O	(S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoic acid		chebi:83822	chebi:22930		beilstein	4691296;	;pdbechem	BTR;	;reaxys	4691296;	;formula	C11H11BrN2O2
chebi:95661				N-[[(2R,3R)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-pyridin-4-ylacetamide		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@H]1CN(C)C(=O)CC3=CC=NC=C3)[C@@H](C)CO	InChI=1S/C26H32N4O5/c1-17-14-30(18(2)16-31)26(34)22-11-21(6-5-19(3)32)13-28-25(22)35-23(17)15-29(4)24(33)12-20-7-9-27-10-8-20/h7-11,13,17-19,23,31-32H,12,14-16H2,1-4H3/t17-,18+,19+,23+/m1/s1	480.557	C26H32N4O5	XXZIILLLBOPLBY-XQQXVUDOSA-N		chebi:35618		lincs	LSM-7040;	;formula	C26H32N4O5
chebi:100264				N-[(5S,6S,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide		525.613	C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4	InChI=1S/C29H36FN3O5/c1-18-15-33(27(34)13-20-5-6-20)19(2)17-38-25-14-23(31-28(35)21-7-9-22(30)10-8-21)11-12-24(25)29(36)32(3)16-26(18)37-4/h7-12,14,18-20,26H,5-6,13,15-17H2,1-4H3,(H,31,35)/t18-,19-,26+/m0/s1	QTFKJTMJQVNOKY-LZJCXSABSA-N	C29H36FN3O5		chebi:24995		lincs	LSM-11639;	;formula	C29H36FN3O5
chebi:5842				Hypoxylone		DWPXLJQPGHLLCH-UHFFFAOYSA-N	332.307	InChI=1S/C20H12O5/c21-14-5-1-3-11-10(7-8-16(23)18(11)14)13-9-17(24)19-12(20(13)25)4-2-6-15(19)22/h1-9,21-23H	C20H12O5	Oc1cccc2C(=O)C(=CC(=O)c12)c1ccc(O)c2c(O)cccc12	Hypoxylone		chebi:132157		cas	89701-95-1;	;kegg	C10355;	;knapsack	C00002830;	;formula	C20H12O5
chebi:129321				[(1S)-7-methoxy-2-[(3-methoxyphenyl)methyl]-1'-(4-oxanylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)CC5CCOCC5)CC6=CC(=CC=C6)OC)CO	C29H37N3O4	InChI=1S/C29H37N3O4/c1-34-22-5-3-4-21(12-22)15-32-19-29(17-31(18-29)14-20-8-10-36-11-9-20)27-24-7-6-23(35-2)13-25(24)30-28(27)26(32)16-33/h3-7,12-13,20,26,30,33H,8-11,14-19H2,1-2H3/t26-/m1/s1	491.623	BOYAXGSYXWVDBH-AREMUKBSSA-N				lincs	LSM-40872;	;formula	C29H37N3O4
chebi:61323				pratensein(1-)		3',5-dihydroxy-4'-methoxyisoflavone-7-olate	COc1ccc(cc1O)-c1coc2cc([O-])cc(O)c2c1=O	3'-hydroxy-biochanin A(1-)	5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-olate	C16H11O6	FPIOBTBNRZPWJW-UHFFFAOYSA-M	3'-hydroxybiochanin A(1-)	InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3/p-1	299.25490	3',5,7-trihydroxy-4'-methoxyisoflavone(1-)	pratensein	5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-on-7-olate				metacyc	CPD-3622;	;formula	C16H11O6
chebi:50791				3-phenylpropionate ester		3-phenylpropionate esters		chebi:33308		
chebi:123178				6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole		VZTALPISVQFMIG-UHFFFAOYSA-N	C18H14N4O3S	C1C(OC2=CC=CC=C2O1)C3=NN4C(=NN=C4S3)COC5=CC=CC=C5	366.396	InChI=1S/C18H14N4O3S/c1-2-6-12(7-3-1)23-11-16-19-20-18-22(16)21-17(26-18)15-10-24-13-8-4-5-9-14(13)25-15/h1-9,15H,10-11H2				lincs	LSM-34620;	;formula	C18H14N4O3S
chebi:89387				PG(18:1(11Z)/20:3(5Z,8Z,11Z))		Phosphatidylglycerol(38:4)	799.068	1-Vaccenoyl-2-meadoyl-sn-glycero-3-phosphoglycerol	YJSQCVAZUKVLFB-XNROCPBCSA-N	GPG(18:1n7/20:3n9)	1-(11Z-Octadecenoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-glycerol)	GPG(18:1w7/20:3w9)	Phosphatidylglycerol(18:1/20:3)	C44H79O10P	Phosphatidylglycerol(18:1n7/20:3n9)	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O	GPG(38:4)	PG(18:1w7/20:3w9)	[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid	PG(18:1n7/20:3n9)	PG(18:1/20:3)	InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16-17,19,22,24,28,30,41-42,45-46H,3-13,15,18,20-21,23,25-27,29,31-40H2,1-2H3,(H,49,50)/b16-14-,19-17-,24-22-,30-28-/t41-,42+/m0/s1	PG(38:4)	GPG(18:1/20:3)	Phosphatidylglycerol(18:1w7/20:3w9)		chebi:17517		hmdb	HMDB10623;	;pmid	20671299;	;formula	C44H79O10P
chebi:74701				Met-Gln		L-methionyl-L-glutamine	InChI=1S/C10H19N3O4S/c1-18-5-4-6(11)9(15)13-7(10(16)17)2-3-8(12)14/h6-7H,2-5,11H2,1H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1	MUMXFARPYQTTSL-BQBZGAKWSA-N	CSCC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O	Methionyl-Glutamine	277.34100	methionylglutamine	C10H19N3O4S	L-Met-L-Gln	MQ		chebi:46761		hmdb	HMDB28971;	;reaxys	2383476;	;formula	C10H19N3O4S
chebi:129047				(4-fluorophenyl)-[(1R)-1-(hydroxymethyl)-7-methoxy-1'-thiophen-2-ylsulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CCN(CC4)S(=O)(=O)C5=CC=CS5)C(=O)C6=CC=C(C=C6)F)CO	InChI=1S/C28H28FN3O5S2/c1-37-20-8-9-21-22(15-20)30-26-23(16-33)32(27(34)18-4-6-19(29)7-5-18)17-28(25(21)26)10-12-31(13-11-28)39(35,36)24-3-2-14-38-24/h2-9,14-15,23,30,33H,10-13,16-17H2,1H3/t23-/m0/s1	LNVBVXFCUCSUCE-QHCPKHFHSA-N	C28H28FN3O5S2	569.671				lincs	LSM-40599;	;formula	C28H28FN3O5S2
chebi:10650				sumatriptan		sumatriptan	InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3	C14H21N3O2S	3-[2-(dimethylamino)ethyl]-N-methylindole-5-methanesulfonamide	1-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide	KQKPFRSPSRPDEB-UHFFFAOYSA-N	sumatriptanum	Imitrex	3-(2-(dimethylamino)ethyl)-N-methyl-1H-indole-5-methanesulfonamide	1-[3-(2-dimethylaminoethyl)-1H-indol-5-yl]-N-methyl-methanesulfonamide	Sumax	(3-[2-(dimethylamino)ethyl]-1H-indol-5-yl)-N-methylmethanesulfonamide	Sumatran	Imigran	CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1	295.40000		chebi:35358		wikipedia	Sumatriptan;	;cas	103628-46-2;	;lincs	LSM-5618;	;kegg	D00451	C07319;	;hmdb	HMDB05037;	;formula	C14H21N3O2S;	;beilstein	5346011;	;drugbank	DB00669;	;pmid	12172708	17557349	11401410	22336867	16142613	18442019	22302025	22336849	19825906	22336868	19619527	12917936	11045888	15652399	22150557	12856385	22106962	22435741	22272067	16120224;	;reaxys	5346011
chebi:89156				PI(20:2(11Z,14Z)/18:2(9Z,12Z))		Phosphatidylinositol(20:2w6/18:2w6)	1-(11Z,14Z-Eicosadienoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PIno(38:4)	[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(20:2n6/18:2n6)	PI(20:2/18:2)	Phosphatidylinositol(38:4)	InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,39,42-47,50-54H,3-10,15-16,20,22-38H2,1-2H3,(H,55,56)/b13-11-,14-12-,19-17-,21-18-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	PIno(20:2n6/18:2n6)	Phosphatidylinositol(20:2/18:2)	PI(38:4)	PIno(20:2/18:2)	C47H83O13P	887.130	PI(20:2w6/18:2w6)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	PIno(20:2w6/18:2w6)	DSTZBWQTOOOXEM-BCJFPNFZSA-N	1-Eicosadienoyl-2-linoleoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(20:2n6/18:2n6)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09877;	;metacyc	Phosphatidylinositols;	;formula	C47H83O13P;	;pmid	20671299
chebi:128225				1-[(1R)-2-acetyl-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		C21H27N3O4	InChI=1S/C21H27N3O4/c1-13(26)23-8-6-21(7-9-23)12-24(14(2)27)18(11-25)20-19(21)16-5-4-15(28-3)10-17(16)22-20/h4-5,10,18,22,25H,6-9,11-12H2,1-3H3/t18-/m0/s1	385.458	KSUCOPAQSITWKT-SFHVURJKSA-N	CC(=O)N1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C				lincs	LSM-39780;	;formula	C21H27N3O4
chebi:68684				methylphosphonate(1-)		hydrogen methylphosphonate	YACKEPLHDIMKIO-UHFFFAOYSA-M	95.01440	InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)/p-1	CP(O)([O-])=O	methylphosphonate monoanion	methylphosphonate	CH4O3P				pmid	22089136;	;metacyc	CPD0-1068;	;formula	CH4O3P;	;reaxys	3903682
chebi:69502				rubiyunnanol B		(3S,3aS,5aS,5bS,6S,7aR,9S,11aS,13aS)-3a,5a,8,8,11a,13a-hexamethyl-3-(propan-2-yl)-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a-hexadecahydro-2H-cyclopenta[a]chrysene-6,9-diol	C30H48O2	3beta,7beta-dihydroxyarbor-9(11),18-diene	DZVKARMRCYPKBK-CUOZZFPSSA-N	440.70090	InChI=1S/C30H48O2/c1-18(2)19-9-10-22-28(19,6)15-16-30(8)25-20(11-14-29(22,30)7)27(5)13-12-24(32)26(3,4)23(27)17-21(25)31/h10-11,18-19,21,23-25,31-32H,9,12-17H2,1-8H3/t19-,21-,23-,24-,25-,27+,28-,29+,30-/m0/s1	CC(C)[C@@H]1CC=C2[C@@]1(C)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C				pmid	21973054;	;formula	C30H48O2;	;reaxys	22020810
chebi:87711				keto mycolate		InChI=1S/C82H160O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-29-36-42-48-54-60-66-72-79(82(85)86)81(84)74-68-62-56-50-44-38-30-26-28-34-40-46-52-58-64-70-77-75-78(77)71-65-59-53-47-41-35-31-32-37-43-49-55-61-67-73-80(83)76(3)69-63-57-51-45-39-33-27-21-19-17-15-13-11-9-7-5-2/h76-79,81,84H,4-75H2,1-3H3,(H,85,86)/p-1	C(CCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC	2-{1-hydroxy-18-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]octadecyl}tetracosanoate	1209.141	C82H159O4	TWLOFRDXDXQZKV-UHFFFAOYSA-M		chebi:58955	chebi:59836	chebi:58950	chebi:25436		pmid	24349169	9461299;	;formula	C82H159O4
chebi:95575				3-(2-fluorophenyl)-1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea		C23H33FN6O4	476.545	InChI=1S/C23H33FN6O4/c1-16-11-30(17(2)14-31)22(32)9-6-10-29-12-18(26-27-29)15-34-21(16)13-28(3)23(33)25-20-8-5-4-7-19(20)24/h4-5,7-8,12,16-17,21,31H,6,9-11,13-15H2,1-3H3,(H,25,33)/t16-,17-,21-/m1/s1	UGDLKAPALXLDHQ-CBGDNZLLSA-N	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3F)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-6954;	;formula	C23H33FN6O4
chebi:125646				N-oxo-4-(phenylhydrazo)benzamide		UJWQAGQGEYBXHG-UHFFFAOYSA-N	InChI=1S/C13H11N3O2/c17-13(16-18)10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9,14-15H	241.246	C13H11N3O2	C1=CC=C(C=C1)NNC2=CC=C(C=C2)C(=O)N=O		chebi:22723		lincs	LSM-37207;	;formula	C13H11N3O2
chebi:74686				(25S)-5alpha-spirostan		InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1	400.63710	[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(C[C@]4([H])O[C@]5(CC[C@H](C)CO5)[C@@H](C)[C@]34[H])[C@]1([H])CC2	INLFWQCRAJUDCR-UQNFBJEVSA-N	(5alpha,25S)-spirostan	C27H44O2		chebi:35538		formula	C27H44O2
chebi:95097				LSM-6354		InChI=1S/C45H54N4O8/c1-8-26-19-27-23-48(22-26)24-30-28-13-10-11-14-32(28)46-37(30)36(38(51)55-6)35(27)29-20-31-33(21-34(29)54-5)47(4)40-44(31)16-18-49-17-12-15-43(9-2,39(44)49)41(57-25(3)50)45(40,53)42(52)56-7/h10-15,19-21,27,35-36,39-41,46,53H,8-9,16-18,22-24H2,1-7H3/t27-,35-,36-,39+,40?,41-,43?,44-,45+/m1/s1	CCC1=C[C@@H]2CN(C1)CC3=C([C@@H]([C@H]2C4=C(C=C5C(=C4)[C@]67CCN8[C@H]6C(C=CC8)([C@H]([C@@](C7N5C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC9=CC=CC=C39	778.934	CGXIIXQQCPGCFA-JDGUWALYSA-N	C45H54N4O8				lincs	LSM-6354;	;formula	C45H54N4O8
chebi:102978				N-[(4R,7R,8S)-8-methoxy-5-[(4-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=C(C=C4)OC	C29H39N3O5	SOKZPMDKQQIJSP-SEXOINJZSA-N	509.638	InChI=1S/C29H39N3O5/c1-19-15-32(16-21-6-11-24(35-4)12-7-21)20(2)18-37-26-13-10-23(30-28(33)22-8-9-22)14-25(26)29(34)31(3)17-27(19)36-5/h6-7,10-14,19-20,22,27H,8-9,15-18H2,1-5H3,(H,30,33)/t19-,20-,27-/m1/s1		chebi:24995		lincs	LSM-14324;	;formula	C29H39N3O5
chebi:80030				Melithiazol A		422.56100	InChI=1S/C20H26N2O4S2/c1-12(2)19-22-15(11-28-19)20-21-14(10-27-20)7-8-16(24-4)13(3)17(25-5)9-18(23)26-6/h7-10,13,15-16H,1,11H2,2-6H3/b8-7+,17-9+/t13-,15?,16+/m1/s1	C20H26N2O4S2	CO[C@@H](\\C=C\\c1csc(n1)C1CSC(=N1)C(C)=C)[C@@H](C)C(\\OC)=C/C(=O)OC	ANGKCYLBHBLXFP-AXVMNCJNSA-N				kegg	C15696;	;formula	C20H26N2O4S2
chebi:9992				violanthin		MVOUGOXRXQDXDC-RSPRXDBDSA-N	578.51870	InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13+,17-,18+,21+,22-,23+,24+,26-,27-/m0/s1	C27H30O14	C[C@@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2c1oc(cc2=O)-c1ccc(O)cc1				kegg	C10196;	;formula	C27H30O14;	;lipid_maps_instance	LMPK12110219;	;cas	40581-17-7;	;pmid	11320336	25005067	9548860;	;knapsack	C00006230;	;reaxys	6555620
chebi:6146				kuwanone G		CC(C)=CCc1c(oc2c([C@H]3C=C(C)C[C@H]([C@@H]3C(=O)c3ccc(O)cc3O)c3ccc(O)cc3O)c(O)cc(O)c2c1=O)-c1ccc(O)cc1O	Kuwanone G	InChI=1S/C40H36O11/c1-18(2)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7,9-11,13-17,27-28,34,41-48H,8,12H2,1-3H3/t27-,28-,34-/m0/s1	APPXYONGBIXGRO-AIQWNVMPSA-N	692.70720	C40H36O11	8-[(1R,2S,3S)-2-(2,4-dihydroxybenzoyl)-2',4'-dihydroxy-5-methyl[1,2,3,6-tetrahydro[1,1'-biphenyl]]-3-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-1-benzopyran-4-one				cas	75629-19-5;	;kegg	C10099;	;knapsack	C00001063;	;formula	C40H36O11;	;pmid	23806866
chebi:8802		chebi:211871		remifentanil		REMIFENTANIL	methyl 1-(3-methoxy-3-oxopropyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate	C20H28N2O5	InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3	CCC(=O)N(c1ccccc1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC	Remifentanil	remifentanil	376.44670	ZTVQQQVZCWLTDF-UHFFFAOYSA-N		chebi:13248	chebi:48630	chebi:29347	chebi:46874		wikipedia	Remifentanil;	;kegg	D08473	C08021;	;hmdb	HMDB15036;	;formula	C20H28N2O5	376.44670;	;drugbank	DB00899;	;cas	132875-61-7;	;patent	EP383579	US5019583;	;reaxys	4358750
chebi:67549				1,3,7-trihydroxy-2,4-diisoprenylxanthone		InChI=1S/C23H24O5/c1-12(2)5-8-15-20(25)16(9-6-13(3)4)23-19(21(15)26)22(27)17-11-14(24)7-10-18(17)28-23/h5-7,10-11,24-26H,8-9H2,1-4H3	CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3ccc(O)cc3c(=O)c2c1O	C23H24O5	1,3,7-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one	CBJCQKZZWUEEQY-UHFFFAOYSA-N	380.43370		chebi:51149		reaxys	7495203;	;formula	C23H24O5;	;pmid	21428375
chebi:39187				2-chlorothiazole		2-chlorothiazole	2-chloro-1,3-thiazole	InChI=1S/C3H2ClNS/c4-3-5-1-2-6-3/h1-2H	119.57342	C3H2ClNS	KLEYVGWAORGTIT-UHFFFAOYSA-N	Clc1nccs1				cas	3034-52-4;	;beilstein	105723;	;formula	C3H2ClNS
chebi:59209				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp		InChI=1S/C48H79N3O37/c1-12(58)49-23-15(61)4-47(45(74)75,85-37(23)26(65)17(63)6-52)87-39-29(68)20(9-55)80-43(32(39)71)84-36-25(51-14(3)60)42(79-19(8-54)28(36)67)83-35-22(11-57)81-44(82-34-21(10-56)78-41(73)31(70)30(34)69)33(72)40(35)88-48(46(76)77)5-16(62)24(50-13(2)59)38(86-48)27(66)18(64)7-53/h15-44,52-57,61-73H,4-11H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)(H,74,75)(H,76,77)/t15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34+,35-,36+,37+,38+,39-,40+,41+,42-,43-,44-,47-,48-/m0/s1	NeuAcalpha2-3(NeuAcalpha2-3Galbeta1-3GalNAcbeta1-4)Galbeta1-4Glcbeta	GD1a carbohydrate moiety	(Gal)2(GalNAc)1(Glc)1(Neu5Ac)2	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc	1290.13880	JTEVUKRIOKYPOS-BPDFYASDSA-N	Neu5Aca2-3Galb1-3GalNAcb1-4(Neu5Aca2-3)Galb1-4Glcb	C48H79N3O37	N-alpha-neuraminyl-(2->3)-[alpha-N-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucose	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose	alpha-sialyl-(2->3)-[alpha-sialyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucose				kegg	G02213;	;pmid	12183547	19443021	25568069;	;formula	C48H79N3O37
chebi:64736				magnesium nitrate		MgN2O6	YIXJRHPUWRPCBB-UHFFFAOYSA-N	magnesium dinitrate	[Mg++].[O-][N+]([O-])=O.[O-][N+]([O-])=O	InChI=1S/Mg.2NO3/c;2*2-1(3)4/q+2;2*-1	148.31480				cas	10377-60-3;	;pmid	18930247	21581827	20638887	22295801;	;formula	MgN2O6;	;reaxys	16055468
chebi:127538				(3-fluorophenyl)-[(8S,9R,10S)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone		C29H33FN2O3	InChI=1S/C29H33FN2O3/c30-24-7-5-6-23(18-24)28(34)31-16-3-4-17-32-25(19-31)27(26(32)20-33)22-10-8-21(9-11-22)12-15-29(35)13-1-2-14-29/h5-11,18,25-27,33,35H,1-4,13-14,16-17,19-20H2/t25-,26-,27-/m1/s1	476.583	OEVUOILLXMHDGY-ZONZVBGPSA-N	C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5=CC(=CC=C5)F)O				lincs	LSM-39096;	;formula	C29H33FN2O3
chebi:93254				9-carbazolyl-(4-methylphenyl)methanone		285.340	C20H15NO	CC1=CC=C(C=C1)C(=O)N2C3=CC=CC=C3C4=CC=CC=C42	InChI=1S/C20H15NO/c1-14-10-12-15(13-11-14)20(22)21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-13H,1H3	AWZNVFKAFFHLEY-UHFFFAOYSA-N		chebi:75884		lincs	LSM-3597;	;formula	C20H15NO
chebi:38202				chlorophyll c1		C35H30MgN4O5	DGNIJJSSARBJSH-QRKQXEOSSA-L	610.94166	CCC1=C(C)/C2=C/c3c(C=C)c(C)c4\\C=C5/N=C(C(\\C=C\\C(O)=O)=C/5C)C5=c6c(C(=O)C5C(=O)OC)c(C)c(=CC1=N\\2)n6[Mg]n34	InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,10-14,31H,1,9H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b11-10+,22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;	chlorophyll c1		chebi:36244	chebi:25248		beilstein	5801077	6996880;	;come	MOL000011;	;formula	C35H30MgN4O5
chebi:77206				(13Z,16Z,19Z,22Z,25Z)-octacosapentaenoate		413.65620	InChI=1S/C28H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-27H2,1H3,(H,29,30)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-	(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoate	all-cis-octacosa-13,16,19,22,25-pentaenoate	RDROALZQSJZKED-JLNKQSITSA-M	C28:5(omega-3)(1-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCCCC([O-])=O	(13Z,16Z,19Z,22Z,25Z)-octacosapentaenoate	C28H45O2		chebi:76567	chebi:58950	chebi:78063		formula	C28H45O2
chebi:114296				(2,4-difluorophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl]methanone		383.392	CC1=CC=C(C=C1)C2=NOC(=N2)C3CCCN(C3)C(=O)C4=C(C=C(C=C4)F)F	C21H19F2N3O2	InChI=1S/C21H19F2N3O2/c1-13-4-6-14(7-5-13)19-24-20(28-25-19)15-3-2-10-26(12-15)21(27)17-9-8-16(22)11-18(17)23/h4-9,11,15H,2-3,10,12H2,1H3	VZJMGASZSZFIGN-UHFFFAOYSA-N		chebi:22702		lincs	LSM-25756;	;formula	C21H19F2N3O2
chebi:89039				DG(20:2(11Z,14Z)/18:2(9Z,12Z)/0:0)		DG(20:2w6/18:2w6)	DAG(20:2/18:2)	Diacylglycerol	Diglyceride	DG(20:2n6/18:2n6)	(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate	InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,39,42H,3-10,15-16,20,22-38H2,1-2H3/b13-11-,14-12-,19-17-,21-18-/t39-/m0/s1	DAG(20:2n6/18:2n6)	Diacylglycerol(20:2w6/18:2w6)	DG(20:2/18:2)	645.009	C([C@@](COC(CCCCCCCCC/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)[H])O	Diacylglycerol(38:4)	DG(38:4)	DAG(20:2w6/18:2w6)	C41H72O5	Diacylglycerol(20:2/18:2)	1-Eicosadienoyl-2-linoleoyl-sn-glycerol	Diacylglycerol(20:2n6/18:2n6)	BBYILFLNYJLQDL-ASQXEFDISA-N	DAG(38:4)		chebi:18035		hmdb	HMDB07422;	;pmid	20671299;	;formula	C41H72O5
chebi:15826		chebi:11332	chebi:777	chebi:19164		16alpha-hydroxyprogesterone		16alpha-Hydroxyprogesterone	InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21+/m1/s1	LOVNYFVWYTXDRE-RMWFXKKMSA-N	16alpha-hydroxypregn-4-ene-3,20-dione	C21H30O3	[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@H](O)C[C@@]21[H])C(C)=O	16-alpha-Hydroxyprogesterone	330.46110				beilstein	3105361;	;cas	438-07-3;	;kegg	C03748;	;formula	C21H30O3
chebi:99902				N-[(2S,4aS,12aS)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide		InChI=1S/C31H30FN3O7/c1-35-24-9-8-20(14-29(36)33-15-18-6-10-26-27(12-18)41-17-40-26)42-28(24)16-39-25-11-7-19(13-22(25)31(35)38)34-30(37)21-4-2-3-5-23(21)32/h2-7,10-13,20,24,28H,8-9,14-17H2,1H3,(H,33,36)(H,34,37)/t20-,24-,28+/m0/s1	GPWYEVCXUJXIOI-WQHXYCOISA-N	C31H30FN3O7	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6	575.585				lincs	LSM-11281;	;formula	C31H30FN3O7
chebi:27866		chebi:19734	chebi:1245		(2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA		C31H48N7O18P3S	2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}	QRPFCCJPSQOMPY-YBHYYHSUSA-N	InChI=1S/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,19-,23-,24-,25+,29-/m1/s1	(2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-coenzyme A	931.73648	2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA	CC1=CC(=O)C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)C1(C)C		chebi:17984		um-bbd_compid	c0411;	;kegg	C07160;	;formula	C31H48N7O18P3S
chebi:88981				DG(18:4(6Z,9Z,12Z,15Z)/16:0/0:0)		DG(18:4w3/16:0)	Diacylglycerol	Diacylglycerol(18:4w3/16:0)	Diglyceride	DAG(18:4/16:0)	Diacylglycerol(18:4n3/16:0)	DAG(34:4)	C37H64O5	588.902	O(C[C@](CO)(OC(CCCCCCCCCCCCCCC)=O)[H])C(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O	CDEBMQMYQOXDIK-ZBKJKIDFSA-N	Diacylglycerol(34:4)	Diacylglycerol(18:4/16:0)	DG(18:4n3/16:0)	InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21,23,35,38H,3-4,6,8-10,12,14-16,19-20,22,24-34H2,1-2H3/b7-5-,13-11-,18-17-,23-21-/t35-/m0/s1	DAG(18:4w3/16:0)	DG(34:4)	DG(18:4/16:0)	DAG(18:4n3/16:0)	1-Stearidonoyl-2-palmitoyl-sn-glycerol	(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate		chebi:18035		hmdb	HMDB07330;	;pmid	20671299;	;formula	C37H64O5
chebi:107386				2-(1,3-dimethyl-2,6-dioxo-7-purinyl)-N-(phenylmethyl)-N-(2-pyridinyl)acetamide		404.423	C21H20N6O3	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)N(CC3=CC=CC=C3)C4=CC=CC=N4	FYWLRYXTDCBFCZ-UHFFFAOYSA-N	InChI=1S/C21H20N6O3/c1-24-19-18(20(29)25(2)21(24)30)26(14-23-19)13-17(28)27(16-10-6-7-11-22-16)12-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3				lincs	LSM-18740;	;formula	C21H20N6O3
chebi:113891				(2R)-2-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		C27H33FN2O4S	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC(=CC=C3)F)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO	InChI=1S/C27H33FN2O4S/c1-19-15-30(20(2)18-31)35(32,33)27-12-11-22(8-7-21-5-4-6-24(28)13-21)14-25(27)34-26(19)17-29(3)16-23-9-10-23/h4-6,11-14,19-20,23,26,31H,9-10,15-18H2,1-3H3/t19-,20-,26-/m1/s1	500.627	RFKINOJAXDJBJC-XMERXJNXSA-N				lincs	LSM-25323;	;formula	C27H33FN2O4S
chebi:123198				N-(2,4-difluorophenyl)-2-[2-methylimino-4-oxo-3-[(4-prop-2-enoxyphenyl)methylideneamino]-5-thiazolidinyl]acetamide		InChI=1S/C22H20F2N4O3S/c1-3-10-31-16-7-4-14(5-8-16)13-26-28-21(30)19(32-22(28)25-2)12-20(29)27-18-9-6-15(23)11-17(18)24/h3-9,11,13,19H,1,10,12H2,2H3,(H,27,29)	458.483	PIKZZSSQQVXWPF-UHFFFAOYSA-N	CN=C1N(C(=O)C(S1)CC(=O)NC2=C(C=C(C=C2)F)F)N=CC3=CC=C(C=C3)OCC=C	C22H20F2N4O3S		chebi:13248		lincs	LSM-34640;	;formula	C22H20F2N4O3S
chebi:84066				stearyl palmitate		octadecanyl hexadecanoate	Octadecyl palmitate	InChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h3-33H2,1-2H3	octadecyl hexadecanoate	C34H68O2	508.90250	Palmitic acid, octadecyl ester	CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC	BILPUZXRUDPOOF-UHFFFAOYSA-N	Hexadecanoic acid, octadecyl ester		chebi:25835	chebi:10036		cas	2598-99-4;	;reaxys	1806384;	;cba	348498;	;formula	C34H68O2;	;pmid	23064772
chebi:121108				2-[(2,5-dimethylphenyl)methylthio]-5-(3-pyridinyl)-1,3,4-oxadiazole		CC1=CC(=C(C=C1)C)CSC2=NN=C(O2)C3=CN=CC=C3	RMMCKEVEQQHBQD-UHFFFAOYSA-N	297.376	InChI=1S/C16H15N3OS/c1-11-5-6-12(2)14(8-11)10-21-16-19-18-15(20-16)13-4-3-7-17-9-13/h3-9H,10H2,1-2H3	C16H15N3OS		chebi:35683		lincs	LSM-32551;	;formula	C16H15N3OS
chebi:38491				formetanate		C11H15N3O2	N'-(m-Hydroxyphenyl)-N,N-dimethylformamidine methylcarbamate ester	Dicarzol	221.25582	3-{[(dimethylamino)methylidene]amino}phenyl methylcarbamate	InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)	CNC(=O)Oc1cccc(c1)N=CN(C)C	RMFNNCGOSPBBAD-UHFFFAOYSA-N		chebi:23003		cas	22259-30-9;	;beilstein	2807600;	;kegg	C18668;	;formula	C11H15N3O2
chebi:120911				2-[[[5-(dimethylsulfamoyl)-2-methylanilino]-sulfanylidenemethyl]hydrazo]-2-oxoacetamide		359.427	InChI=1S/C12H17N5O4S2/c1-7-4-5-8(23(20,21)17(2)3)6-9(7)14-12(22)16-15-11(19)10(13)18/h4-6H,1-3H3,(H2,13,18)(H,15,19)(H2,14,16,22)	C12H17N5O4S2	JFCSHXMHEAGXLU-UHFFFAOYSA-N	CC1=C(C=C(C=C1)S(=O)(=O)N(C)C)NC(=S)NNC(=O)C(=O)N		chebi:35358		lincs	LSM-32354;	;formula	C12H17N5O4S2
chebi:49470		chebi:29106	chebi:49469		aluminium(3+)		ALUMINUM ION	Al(3+)	aluminium(III) cation	26.98154	Al	aluminium(3+)	aluminium(3+) ion	InChI=1S/Al/q+3	REDXJYDRNCIFBQ-UHFFFAOYSA-N	[Al+3]	aluminium ion		chebi:33627		pdbechem	AL;	;gmelin	15989;	;formula	Al	26.98154
chebi:27389		chebi:18712	chebi:19959	chebi:359		3-aminoisobutyric acid		DL-beta-aminoisobutyric acid	3-Aminoisobutanoic acid	C4H9NO2	BAIB	3-amino-2-methylpropanoic acid	beta-aminoisobutyric acid	3-Aminoisobutanoate	bAib	103.11980	alpha-Methyl-beta-alanine	3-Amino-2-methylpropanoate	2-(aminomethyl)propionic acid	CC(CN)C(O)=O	InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)	2-Methyl-beta-alanine	3-aminoisobutyric acid	QCHPKSFMDHPSNR-UHFFFAOYSA-N		chebi:33706		wikipedia	3-Aminoisobutyric_acid;	;beilstein	1745458	1720958;	;kegg	C05145;	;hmdb	HMDB03911;	;formula	C4H9NO2;	;gmelin	1520758;	;cas	10569-72-9	144-90-1;	;metacyc	3-AMINO-ISOBUTYRATE;	;pmid	18299183	19186330	5776546	14576092	2274753	11785300	639325	19735301	22735334	8307374	18600547;	;reaxys	1720958
chebi:3170				brazilin		Natural Red 24	(+)-brazilin	UWHUTZOCTZJUKC-JKSUJKDBSA-N	C16H14O5	InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1	Brazilin	[H][C@@]12c3ccc(O)cc3OC[C@]1(O)Cc1cc(O)c(O)cc21	(6aS,11bR)-7,11b-dihydroindeno[2,1-c]chromene-3,6a,9,10(6H)-tetrol	brasilin	286.27936		chebi:26878		wikipedia	Brazilin;	;cas	474-07-7;	;kegg	C09920;	;formula	C16H14O5;	;agr	IND44330815;	;beilstein	4198570;	;pmid	22920671	25939535	25896410	18983903	24963948	24095700	26194825	18021765	25369797	25767080	25893688	25760294	25248564	25562504	25613018	26295477	25865820	24716195	25233024	22044921	24735611	25864864;	;knapsack	C00010268;	;reaxys	4198570
chebi:47719				trans-1-(cycloheptylmethyl)-4-\{[(2,7-dichloro-9H-xanthen-9-yl)carbonyl]amino\}-1-ethylpiperidinium		1-(CYCLOHEPTYLMETHYL)-4-{[(2,7-DICHLORO-9H-XANTHEN-9-YL)CARBONYL]AMINO}-1-ETHYLPIPERIDINIUM	trans-1-(cycloheptylmethyl)-4-{[(2,7-dichloro-9H-xanthen-9-yl)carbonyl]amino}-1-ethylpiperidinium	[H]N(C(=O)C1([H])c2c([H])c(Cl)c([H])c([H])c2Oc2c([H])c([H])c(Cl)c([H])c12)[C@@]1([H])C([H])([H])C([H])([H])[N@@+](C([H])([H])C([H])([H])[H])(C([H])([H])C1([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	InChI=1S/C29H36Cl2N2O2/c1-2-33(19-20-7-5-3-4-6-8-20)15-13-23(14-16-33)32-29(34)28-24-17-21(30)9-11-26(24)35-27-12-10-22(31)18-25(27)28/h9-12,17-18,20,23,28H,2-8,13-16,19H2,1H3/p+1/t23-,33-	C29H37Cl2N2O2	ZTXGBIXSMSZDOC-ZOKJZWPRSA-O	516.52176				pdbechem	UCB;	;formula	C29H37Cl2N2O2
chebi:52719				2-chloroimidazolium ion		C3H4ClN2	2-chloro-1H-imidazol-3-ium	InChI=1S/C3H3ClN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)/p+1	OCVXSFKKWXMYPF-UHFFFAOYSA-O	103.53000	Clc1[nH]cc[nH+]1	2-chloroimidazolium cation				gmelin	913194;	;formula	C3H4ClN2
chebi:95331				N-(7,8-dimethoxy-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl)-3-pyridinecarboxamide		COC1=C(C2=C(C=C1)C3=NCCN3C(=N2)NC(=O)C4=CN=CC=C4)OC	C18H17N5O3	ZJAVHOMVDCMAMF-UHFFFAOYSA-N	InChI=1S/C18H17N5O3/c1-25-13-6-5-12-14(15(13)26-2)21-18(23-9-8-20-16(12)23)22-17(24)11-4-3-7-19-10-11/h3-7,10H,8-9H2,1-2H3,(H,21,22,24)	351.360				lincs	LSM-6697;	;formula	C18H17N5O3
chebi:27964		chebi:20611	chebi:12144	chebi:2096		5-methyldeoxycytidine 5'-(trihydrogen diphosphate)		401.20372	5-Methyldeoxycytidine diphosphate	SHFOWZBOBJJZAP-XLPZGREQSA-N	InChI=1S/C10H17N3O10P2/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1	Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O2)c(=O)nc1N	5-methyldeoxycytidine diphosphate	C10H17N3O10P2	2'-deoxy-5-methylcytidine 5'-(trihydrogen diphosphate)		chebi:37037		kegg	C04187;	;formula	C10H17N3O10P2
chebi:34885				Naphthyl-2-methylene-succinyl-CoA		C36H46N7O19P3S	InChI=1S/C36H46N7O19P3S/c1-36(2,30(48)33(49)39-10-9-25(44)38-11-12-66-35(50)23(15-26(45)46)14-20-7-8-21-5-3-4-6-22(21)13-20)17-59-65(56,57)62-64(54,55)58-16-24-29(61-63(51,52)53)28(47)34(60-24)43-19-42-27-31(37)40-18-41-32(27)43/h3-8,13-14,18-19,24,28-30,34,47-48H,9-12,15-17H2,1-2H3,(H,38,44)(H,39,49)(H,45,46)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/b23-14+/t24-,28-,29-,30?,34-/m1/s1	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(\\CC(O)=O)=C\\c1ccc2ccccc2c1	1005.775	Naphthyl-2-methylene-succinyl-CoA	GZNYDKAZGJZRED-QEVJJUAOSA-N				kegg	C14117;	;formula	C36H46N7O19P3S
chebi:79815				3,17beta-Diacetoxyestra-1,3,5(10)-trien-6-one		InChI=1S/C22H26O5/c1-12(23)26-14-4-5-15-16-8-9-22(3)19(6-7-21(22)27-13(2)24)17(16)11-20(25)18(15)10-14/h4-5,10,16-17,19,21H,6-9,11H2,1-3H3/t16-,17-,19+,21+,22+/m1/s1	CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC(=O)c4cc(OC(C)=O)ccc4[C@H]3CC[C@]12C	C22H26O5	REXFWMANWYNMPV-AJYQEWAOSA-N	3,17beta-Dihydroxyestra-1,3,5(10)-trien-6-one diacetate	370.43880	6-Oxo-17beta-estradiol diacetate				kegg	C15313;	;formula	C22H26O5
chebi:126358				4-[[[(2S,3R)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		DHFYMYKOVLGPGL-PBDKAQRYSA-N	C31H42N4O6	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO	InChI=1S/C31H42N4O6/c1-20-16-35(21(2)19-36)29(37)25-10-7-11-26(33-31(40)32-24-8-5-4-6-9-24)28(25)41-27(20)18-34(3)17-22-12-14-23(15-13-22)30(38)39/h7,10-15,20-21,24,27,36H,4-6,8-9,16-19H2,1-3H3,(H,38,39)(H2,32,33,40)/t20-,21+,27-/m1/s1	566.690		chebi:22723		lincs	LSM-37923;	;formula	C31H42N4O6
chebi:96677				N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide		583.722	InChI=1S/C29H33N3O6S2/c1-21-5-10-26(11-6-21)39(34,35)31(4)19-28-22(2)18-32(23(3)20-33)40(36,37)29-12-9-25(17-27(29)38-28)8-7-24-13-15-30-16-14-24/h5-6,9-17,22-23,28,33H,18-20H2,1-4H3/t22-,23-,28-/m0/s1	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@@H](C)CO	GOIFBKSVWMRRGJ-LXWOLXCRSA-N	C29H33N3O6S2		chebi:35358		lincs	LSM-8056;	;formula	C29H33N3O6S2
chebi:6714				(+)-medicarpin		3-Hydroxy-9-methoxypterocarpan	C16H14O4	[H][C@]12COc3cc(O)ccc3[C@@]1([H])Oc1cc(OC)ccc21	270.27996	NSRJSISNDPOJOP-CZUORRHYSA-N	InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m1/s1	(6aS,11aS)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol	Medicarpin		chebi:16114		cas	33983-40-3;	;beilstein	5288261;	;kegg	C01729;	;knapsack	C00018987;	;formula	C16H14O4
chebi:75319				3,3'-neotrehalosadiamine		3,3'-Diamino-3,3'-dideoxy-alpha,beta-trehalose	N[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@@H]1O	InChI=1S/C12H24N2O9/c13-5-7(17)3(1-15)21-11(9(5)19)23-12-10(20)6(14)8(18)4(2-16)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1	340.32700	3-amino-3-deoxy-beta-D-glucopyranosyl 3-amino-3-deoxy-alpha-D-glucopyranoside	beta-D-kanosaminyl-(1<->1)-alpha-D-kanosamine	C12H24N2O9	beta-D-Glc3N-(1<->1)-alpha-D-Gl3N	ZPEFXARQZVAHGO-DCSYEGIMSA-N				cas	104196-14-7;	;reaxys	23730595;	;formula	C12H24N2O9;	;pmid	19342798	23586652
chebi:66942				4-oxo-4-(pyridin-3-yl)butanoate		[O-]C(=O)CCC(=O)c1cccnc1	JGSUNMCABQUBOY-UHFFFAOYSA-M	C9H8NO3	4-oxo-4-(pyridin-3-yl)butanoate	178.16470	InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)/p-1		chebi:29067		hmdb	HMDB00992;	;metacyc	CPD-14094;	;formula	C9H8NO3;	;pmid	22267672
chebi:132358				1alpha-hydroxytestosterone		(1alpha,17beta)-1,17-dihydroxyandrost-4-en-3-one	1alpha-Hydroxytestosterone	LUWKGSHFDJJDAJ-LOVVWNRFSA-N	C19H28O3	InChI=1S/C19H28O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1	1alpha-hydroxytestosterone	1alpha,17beta-dihydroxyandrost-4-en-3-one	C1C2=CC(C[C@@H]([C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C1)[H])(CC[C@@H]4O)[H])C)[H])C)O)=O	304.425		chebi:47788		kegg	C21296;	;reaxys	2625800;	;pmid	7900169	26478560;	;formula	C19H28O3;	;metacyc	CPD-18923
chebi:92596				4-(butylamino)-1-ethyl-6-methyl-5-pyrazolo[3,4-b]pyridinecarboxylic acid ethyl ester		InChI=1S/C16H24N4O2/c1-5-8-9-17-14-12-10-18-20(6-2)15(12)19-11(4)13(14)16(21)22-7-3/h10H,5-9H2,1-4H3,(H,17,19)	304.388	CCCCNC1=C2C=NN(C2=NC(=C1C(=O)OCC)C)CC	PCTRYMLLRKWXGF-UHFFFAOYSA-N	C16H24N4O2				lincs	LSM-2745;	;formula	C16H24N4O2
chebi:109950				2-fluoro-N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide		491.555	LKWROLXNVKNHNW-MPCDZSKCSA-N	InChI=1S/C28H30FN3O4/c1-18-15-32(19(2)17-33)28(35)23-13-21(20-9-5-4-6-10-20)14-30-26(23)36-25(18)16-31(3)27(34)22-11-7-8-12-24(22)29/h4-14,18-19,25,33H,15-17H2,1-3H3/t18-,19-,25-/m1/s1	C28H30FN3O4	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=CC=C3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO				lincs	LSM-21377;	;formula	C28H30FN3O4
chebi:52348				3-hydroxydocosanoic acid		356.58300	InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)	PNPWTPYWWUOMDS-UHFFFAOYSA-N	C22H44O3	3-hydroxydocosanoic acid	CCCCCCCCCCCCCCCCCCCC(O)CC(O)=O		chebi:35969		beilstein	1797971;	;formula	C22H44O3;	;lipid_maps_instance	LMFA01050078
chebi:71587				cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside]		581.49950	2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside	OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O	C26H29O15	ZPPQIOUITZSYAO-MNOAYJSQSA-O	InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1/t15-,18-,19+,20+,21+,22-,24-,25+,26-/m1/s1		chebi:71583		reaxys	5475237;	;formula	C26H29O15
chebi:100645				N-[(2S,3R)-4-[benzenesulfonyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-N-methyl-1,3-benzodioxole-5-carboxamide		C[C@H](CN([C@H](C)CO)S(=O)(=O)C1=CC=CC=C1)[C@@H](CN(C)C(=O)C2=CC3=C(C=C2)OCO3)OC	InChI=1S/C24H32N2O7S/c1-17(13-26(18(2)15-27)34(29,30)20-8-6-5-7-9-20)23(31-4)14-25(3)24(28)19-10-11-21-22(12-19)33-16-32-21/h5-12,17-18,23,27H,13-16H2,1-4H3/t17-,18-,23-/m1/s1	ADONDIFMYIEKMI-PMAPCBKXSA-N	492.587	C24H32N2O7S		chebi:35358		lincs	LSM-12019;	;formula	C24H32N2O7S
chebi:103661				3-cyclohexyl-1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea		InChI=1S/C33H55N5O6/c1-22(2)34-32(41)35-27-15-16-29-28(18-27)31(40)38(24(4)21-39)19-23(3)30(43-17-11-10-12-25(5)44-29)20-37(6)33(42)36-26-13-8-7-9-14-26/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,36,42)(H2,34,35,41)/t23-,24+,25-,30-/m1/s1	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3	STZYNHZFNFWBAK-FJRSXGRASA-N	C33H55N5O6	617.821		chebi:24995		lincs	LSM-15005;	;formula	C33H55N5O6
chebi:71631				octyl 6-O-beta-D-galactofuranosyl-alpha-D-glucopyranoside		InChI=1S/C20H38O11/c1-2-3-4-5-6-7-8-28-19-16(26)14(24)13(23)12(30-19)10-29-20-17(27)15(25)18(31-20)11(22)9-21/h11-27H,2-10H2,1H3/t11-,12-,13-,14+,15-,16-,17-,18+,19+,20-/m1/s1	octyl beta-1,6-D-galactose-alpha-D-glucose	454.50910	[H][C@]1(O[C@@H](OC[C@H]2O[C@H](OCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO	LLLQOXKKJGDQQF-YHHCQQKOSA-N	octyl beta-D-galactofuranosyl-(1->6)-alpha-D-glucopyranoside	C20H38O11	beta-D-Galf-(1->6)-Glcp-OC8H17				metacyc	CPD0-1049;	;formula	C20H38O11;	;reaxys	18617463
chebi:132575				phosphatidylcholine 34:7		PC 34:7	GPCho(34:7)	PC(34:7)	C42H70NO8P	311.226	Phosphatidylcholine(34:7)	[C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]		chebi:57643		formula	C42H70NO8P
chebi:111401				4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline		C15H20N4	OPHPDLOQUPTISP-UHFFFAOYSA-N	CC1=CC=C(C=C1)NCC2=NN=C3N2CCCCC3	InChI=1S/C15H20N4/c1-12-6-8-13(9-7-12)16-11-15-18-17-14-5-3-2-4-10-19(14)15/h6-9,16H,2-5,10-11H2,1H3	256.347				lincs	LSM-22857;	;formula	C15H20N4
chebi:92083				6-(3-furanyl)-N-(3-pyridinylmethyl)-4-quinazolinamine		InChI=1S/C18H14N4O/c1-2-13(9-19-6-1)10-20-18-16-8-14(15-5-7-23-11-15)3-4-17(16)21-12-22-18/h1-9,11-12H,10H2,(H,20,21,22)	C18H14N4O	YZPNUYIMLUURTL-UHFFFAOYSA-N	302.331	C1=CC(=CN=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=COC=C4				lincs	LSM-2080;	;formula	C18H14N4O
chebi:80932				Mertensene		RUGBKCUWZCCZDR-QWDTXXANSA-N	InChI=1S/C10H14BrCl3/c1-9(3-4-12)6-10(2,14)8(13)5-7(9)11/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8+,9-,10+/m1/s1	320.48100	C[C@]1(Cl)C[C@@](C)(\\C=C\\Cl)[C@H](Br)C[C@@H]1Cl	C10H14BrCl3				cas	66389-40-0;	;kegg	C17106;	;knapsack	C00010453;	;formula	C10H14BrCl3
chebi:9086				(-)-selegiline		selegilina	selegilinum	EmSam	selegiline	L-Deprenalin	MEZLKOACVSPNER-GFCCVEGCSA-N	Selegiline	C[C@H](Cc1ccccc1)N(C)CC#C	InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1	C13H17N	N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine	187.28080		chebi:73477	chebi:50217		wikipedia	Selegiline;	;beilstein	5863318;	;lincs	LSM-5920;	;kegg	C07245	D03731;	;formula	C13H17N;	;patent	NL6605956	US4564706;	;cas	14611-51-9;	;drugbank	DB01037
chebi:47236				(2S)-2-(3-\{2-bromo-5-[(2,4-diaminopyrimidin-1-ium-5-yl)methyl]-3-methoxyphenoxy\}propyl)pentanedioate		C20H24BrN4O6	496.33192	[H]N([H])c1nc(N([H])[H])c(c([H])[n+]1[H])C([H])([H])c1c([H])c(OC([H])([H])[H])c(Br)c(OC([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([O-])=O)C([H])([H])C([H])([H])C([O-])=O)c1[H]	SZAVCZNFKJSWRN-LBPRGKRZSA-M	(2S)-2-(3-{2-bromo-5-[(2,4-diaminopyrimidin-1-ium-5-yl)methyl]-3-methoxyphenoxy}propyl)pentanedioate	BRODIMOPRIM-4,6-DICARBOXYLATE	InChI=1S/C20H25BrN4O6/c1-30-14-8-11(7-13-10-24-20(23)25-18(13)22)9-15(17(14)21)31-6-2-3-12(19(28)29)4-5-16(26)27/h8-10,12H,2-7H2,1H3,(H,26,27)(H,28,29)(H4,22,23,24,25)/p-1/t12-/m0/s1				pdbechem	BDM;	;formula	C20H24BrN4O6
chebi:78305				[8)-alpha-Neu5Ac-(2->]5		InChI=1S/C55H87N5O41/c1-16(66)56-31-21(71)6-51(92,46(82)83)97-42(31)37(78)27(12-62)93-53(48(86)87)8-23(73)33(58-18(3)68)44(99-53)39(80)29(14-64)95-55(50(90)91)10-25(75)35(60-20(5)70)45(101-55)40(81)30(15-65)96-54(49(88)89)9-24(74)34(59-19(4)69)43(100-54)38(79)28(13-63)94-52(47(84)85)7-22(72)32(57-17(2)67)41(98-52)36(77)26(76)11-61/h21-45,61-65,71-81,92H,6-15H2,1-5H3,(H,56,66)(H,57,67)(H,58,68)(H,59,69)(H,60,70)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)/t21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,51+,52+,53+,54+,55+/m0/s1	alpha2--8 linked pentasialic acid	CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O	[alpha-Neu5Ac-(2->8)]5	1474.28820	alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac	oligosialic acid (DP5)	C55H87N5O41	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid	OTKVNEDTPKWPFD-PFGYXDNQSA-N		chebi:61599		pmid	24100042;	;formula	C55H87N5O41
chebi:58121				D-ribulose 5-phosphate(2-)		C5H9O8P	OCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O	InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m1/s1	FNZLKVNUWIIPSJ-UHNVWZDZSA-L	D-ribulose 5-phosphate	5-O-phosphonato-D-ribulose	228.09390				beilstein	5752092;	;formula	C5H9O8P
chebi:70295				Yungensin B		YYYXTPLPLGBZQD-CJLVFECKSA-N	2-{[5,7-dihydroxy-2,2-dimethyl-8-hexanoyl-6-chromenyl]methyl}-3,5-dihydroxy-4-methyl-4-(3,7-dimethyl-2,6-octadienyl)-6-acetyl-2,5-cyclohexadien-1-one	InChI=1S/C37H48O8/c1-9-10-11-15-27(39)29-31(41)25(30(40)24-17-18-36(6,7)45-33(24)29)20-26-32(42)28(23(5)38)35(44)37(8,34(26)43)19-16-22(4)14-12-13-21(2)3/h13,16-18,40-41,43-44H,9-12,14-15,19-20H2,1-8H3/b22-16+	CCCCCC(=O)c1c(O)c(CC2=C(O)C(C)(C\\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c(O)c2C=CC(C)(C)Oc12	620.77220	C37H48O8				pmid	21043474;	;formula	C37H48O8
chebi:9383				THTA		OC(=O)CC1CCCS1	146.209	THTA	2-Tetrahydrothiopheneacetic acid	YNFYCBDMMKUYKX-UHFFFAOYSA-N	C6H10O2S	InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)				kegg	C11072;	;formula	C6H10O2S
chebi:104454				N-[(4R,7S,8S)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide		CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3CCCC3)C	InChI=1S/C25H41N3O5S/c1-6-34(30,31)26-21-11-12-23-22(13-21)25(29)27(4)16-24(32-5)18(2)14-28(19(3)17-33-23)15-20-9-7-8-10-20/h11-13,18-20,24,26H,6-10,14-17H2,1-5H3/t18-,19+,24+/m0/s1	495.677	CQIKJOZGEFZHGH-XLNZFTOWSA-N	C25H41N3O5S		chebi:24995		lincs	LSM-15818;	;formula	C25H41N3O5S
chebi:122965				2-[(1S,3S,4aR,9aS)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-[(4-phenoxyphenyl)methyl]acetamide		597.634	C34H32FN3O6	DKMWIPSTNBBBEH-PAVOZPKOSA-N	InChI=1S/C34H32FN3O6/c35-28-8-4-5-9-29(28)38-34(41)37-22-12-15-30-26(16-22)27-17-25(43-31(20-39)33(27)44-30)18-32(40)36-19-21-10-13-24(14-11-21)42-23-6-2-1-3-7-23/h1-16,25,27,31,33,39H,17-20H2,(H,36,40)(H2,37,38,41)/t25-,27+,31-,33-/m0/s1	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC5=CC=C(C=C5)OC6=CC=CC=C6		chebi:35618		lincs	LSM-34408;	;formula	C34H32FN3O6
chebi:118939				N-[(2R,3S,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide		InChI=1S/C21H23Cl2N3O4/c22-16-5-3-13(8-17(16)23)10-25-20(28)9-15-4-6-18(19(12-27)30-15)26-21(29)14-2-1-7-24-11-14/h1-3,5,7-8,11,15,18-19,27H,4,6,9-10,12H2,(H,25,28)(H,26,29)/t15-,18+,19+/m1/s1	452.332	AQOAQYOOWGGKER-MNEFBYGVSA-N	C21H23Cl2N3O4	C1C[C@@H]([C@@H](O[C@H]1CC(=O)NCC2=CC(=C(C=C2)Cl)Cl)CO)NC(=O)C3=CN=CC=C3				lincs	LSM-30388;	;formula	C21H23Cl2N3O4
chebi:85946				alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-Fucp-(1->3)]-beta-D-GlcpNAc		N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosamine	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-[alpha-L-fucopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	InChI=1S/C45H75N3O33/c1-11-24(59)29(64)30(65)41(71-11)78-36-23(48-14(4)56)39(68)72-20(10-53)34(36)77-42-31(66)37(26(61)17(7-50)73-42)79-40-22(47-13(3)55)28(63)33(19(9-52)75-40)76-43-32(67)38(27(62)18(8-51)74-43)81-45(44(69)70)5-15(57)21(46-12(2)54)35(80-45)25(60)16(58)6-49/h11,15-43,49-53,57-68H,5-10H2,1-4H3,(H,46,54)(H,47,55)(H,48,56)(H,69,70)/t11-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28+,29+,30-,31+,32+,33+,34+,35+,36+,37-,38-,39+,40-,41-,42-,43-,45-/m0/s1	C45H75N3O33	RKOIBMZGHPWSQV-CASSDZBHSA-N	1186.07730	5-acetamido-3,5-dideoxy-D-glycero-alpha-D-beta-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose	C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4(Fucalpha1-3)GlcNAcbeta	Neu5Aca2-3Galb1-4GlcNAcb1-3Galb1-4(Fuca1-3)GlcNAcb		chebi:71660		pmid	25568069;	;formula	C45H75N3O33
chebi:71225				(-)-gallocatechin		(2S,3R)-(-)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol	(2S,3R)-flavan-3,5,7,3',4',5'-hexol	(2S,3R)-gallocatechin	306.26750	O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1	InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m1/s1	XMOCLSLCDHWDHP-DOMZBBRYSA-N	(2S,3R)-flavan-3,3',4',5,5',7-hexol	C15H14O7	ent-gallocatechin	(2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol		chebi:68330		wikipedia	Gallocatechol;	;formula	C15H14O7
chebi:107634				4-[(2,4-dimethoxy-3,6-dimethylphenyl)-oxomethoxy]-2-hydroxy-3,6-dimethylbenzoic acid		CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C)OC	C20H22O7	MIJKZXWOOXIEEU-UHFFFAOYSA-N	374.385	InChI=1S/C20H22O7/c1-9-8-14(11(3)17(21)15(9)19(22)23)27-20(24)16-10(2)7-13(25-5)12(4)18(16)26-6/h7-8,21H,1-6H3,(H,22,23)				lincs	LSM-18992;	;formula	C20H22O7
chebi:8892				rosiglitazone maleate		BRL 49653C	rosiglitazone maleate	InChI=1S/C18H19N3O3S.C4H4O4/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15;5-3(6)1-2-4(7)8/h2-9,15H,10-12H2,1H3,(H,20,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-	C18H19N3O3S.C4H4O4	[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1	473.50004	SUFUKZSWUHZXAV-BTJKTKAUSA-N	5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione (2Z)-but-2-enedioic acid	Avandia				cas	155141-29-0;	;drugbank	DB00412;	;kegg	D00596;	;beilstein	7966066;	;formula	C18H19N3O3S.C4H4O4
chebi:90500				beta-D-galactosyl-(1<->1')-N-[(15Z)-tetracosenoyl]sphinganine		GalCer(d18:0/24:1)	812.256	O[C@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)[C@@H]([C@H]1O)O)CO	InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,41-43,45-48,50-51,53-55H,3-16,19-40H2,1-2H3,(H,49,52)/b18-17-/t41-,42+,43+,45-,46-,47+,48+/m0/s1	C48H93NO8	(15Z)-N-[(2S,3R)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadecan-2-yl]tetracos-15-enamide	SNVYJLGKALMFOP-UZZFDUPPSA-N	N-(15Z-tetracosenoyl)-1-beta-galactosylsphinganine		chebi:82920		formula	C48H93NO8
chebi:85041				alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-Glcp		C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	SJQNAMJJXUVYJA-YSXFPWJNSA-N	C29H49NO23	InChI=1S/C29H49NO23/c1-7-14(36)17(39)19(41)26(48-7)52-24-21(43)25(44)49-11(5-32)22(24)51-27-20(42)18(40)16(38)12(50-27)6-47-29(28(45)46)3-9(34)13(30-8(2)33)23(53-29)15(37)10(35)4-31/h7,9-27,31-32,34-44H,3-6H2,1-2H3,(H,30,33)(H,45,46)/t7-,9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19-,20+,21+,22+,23+,24+,25+,26-,27-,29+/m0/s1	779.69230	(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-Lthreo--hex-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-beta-D-glucopyranose				formula	C29H49NO23
chebi:74893				N-\{alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc\}-DHPE		Man8(D1D3)GN2-DH	2-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosaminylamino]ethyl (2S)-2,3-bis(hexadecyloxy)propyl hydrogen phosphate	InChI=1S/C101H184N3O56P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-139-46-52(140-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)47-144-161(137,138)143-36-33-102-37-53(103-50(3)113)65(116)86(54(115)38-105)154-93-64(104-51(4)114)74(125)87(61(45-112)151-93)155-98-85(136)89(157-100-92(80(131)71(122)59(43-110)149-100)160-101-91(79(130)70(121)60(44-111)150-101)159-97-83(134)77(128)68(119)57(41-108)147-97)73(124)63(153-98)48-141-94-84(135)88(156-95-81(132)75(126)66(117)55(39-106)145-95)72(123)62(152-94)49-142-99-90(78(129)69(120)58(42-109)148-99)158-96-82(133)76(127)67(118)56(40-107)146-96/h37,52-101,105-112,115-136H,5-36,38-49H2,1-4H3,(H,103,113)(H,104,114)(H,137,138)/b102-37-/t52-,53+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86-,87-,88+,89+,90+,91+,92+,93+,94+,95-,96-,97-,98+,99+,100-,101-/m1/s1	N-{alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcNAc}-DHPE	2367.50190	C101H184N3O56P	UDRSVNLCIOFXSY-VNBOJNHXSA-N	[H][C@@](COCCCCCCCCCCCCCCCC)(COP(O)(=O)OCC\\N=C/[C@H](NC(C)=O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO)OCCCCCCCCCCCCCCCC	2-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosylamino]ethyl (2S)-2,3-bis(hexadecyloxy)propyl hydrogen phosphate		chebi:73866		pmid	23708606;	;formula	C101H184N3O56P
chebi:109287				1-(3-phenoxypropyl)-3-indolecarbonitrile		276.333	C18H16N2O	AGPINAKWCPQLMO-UHFFFAOYSA-N	C1=CC=C(C=C1)OCCCN2C=C(C3=CC=CC=C32)C#N	InChI=1S/C18H16N2O/c19-13-15-14-20(18-10-5-4-9-17(15)18)11-6-12-21-16-7-2-1-3-8-16/h1-5,7-10,14H,6,11-12H2				lincs	LSM-20684;	;formula	C18H16N2O
chebi:130493				cyclobutyl-[(1R)-1'-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanone		C29H41N3O3	479.655	DTSBKGAELJULKZ-VWLOTQADSA-N	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)CC5CCCC5)C(=O)C6CCC6)CO	InChI=1S/C29H41N3O3/c1-30-24-16-22(35-2)10-11-23(24)26-27(30)25(18-33)32(28(34)21-8-5-9-21)19-29(26)12-14-31(15-13-29)17-20-6-3-4-7-20/h10-11,16,20-21,25,33H,3-9,12-15,17-19H2,1-2H3/t25-/m0/s1				lincs	LSM-42042;	;formula	C29H41N3O3
chebi:116911				2-[[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]methyl]-1,3-benzothiazole		CCN1C(=NN=C1SCC2=NC3=CC=CC=C3S2)C4=CC=CC=C4	C18H16N4S2	XNUXHWHEFAEUNK-UHFFFAOYSA-N	352.479	InChI=1S/C18H16N4S2/c1-2-22-17(13-8-4-3-5-9-13)20-21-18(22)23-12-16-19-14-10-6-7-11-15(14)24-16/h3-11H,2,12H2,1H3				lincs	LSM-28362;	;formula	C18H16N4S2
chebi:119137				N-[2-[(2S,5S,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]ethyl]-3,5-dichlorobenzamide		C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO)NS(=O)(=O)C3=CC=CC=C3	InChI=1S/C21H24Cl2N2O5S/c22-15-10-14(11-16(23)12-15)21(27)24-9-8-17-6-7-19(20(13-26)30-17)25-31(28,29)18-4-2-1-3-5-18/h1-5,10-12,17,19-20,25-26H,6-9,13H2,(H,24,27)/t17-,19-,20-/m0/s1	C21H24Cl2N2O5S	DOQFJJOYHUUDAI-IHPCNDPISA-N	487.398				lincs	LSM-30586;	;formula	C21H24Cl2N2O5S
chebi:77461				C32 phosphomycoketide		4,8,12,16,20-pentamethylheptacosyl dihydrogen phosphate	C32H67O4P	546.84570	C32 PM	WLNOCCJMGSEDAT-UHFFFAOYSA-N	InChI=1S/C32H67O4P/c1-7-8-9-10-11-17-28(2)18-12-19-29(3)20-13-21-30(4)22-14-23-31(5)24-15-25-32(6)26-16-27-36-37(33,34)35/h28-32H,7-27H2,1-6H3,(H2,33,34,35)	CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(O)=O	C32-PM		chebi:16247		pmid	23530121;	;formula	C32H67O4P
chebi:130009				N-[(2R,3S)-2-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-(dimethylamino)butanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO	C30H41N5O7	InChI=1S/C30H41N5O7/c1-19-15-35(20(2)17-36)29(38)23-13-21(31-28(37)7-6-12-33(3)4)8-10-24(23)42-27(19)16-34(5)30(39)32-22-9-11-25-26(14-22)41-18-40-25/h8-11,13-14,19-20,27,36H,6-7,12,15-18H2,1-5H3,(H,31,37)(H,32,39)/t19-,20+,27-/m0/s1	583.677	GRQQCURPJJKOPI-VKIDHGPPSA-N				lincs	LSM-41560;	;formula	C30H41N5O7
chebi:104218				1-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]piperazine		InChI=1S/C20H26N2O2/c1-2-6-18(7-3-1)19-8-4-5-9-20(19)24-17-16-23-15-14-22-12-10-21-11-13-22/h1-9,21H,10-17H2	326.433	GOGRYXZITYMYQP-UHFFFAOYSA-N	C20H26N2O2	C1CN(CCN1)CCOCCOC2=CC=CC=C2C3=CC=CC=C3				lincs	LSM-15582;	;formula	C20H26N2O2
chebi:119129				N-[(2R,3R,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-pyridinecarboxamide		ZGRBCZVMEMXSST-QRQLOZEOSA-N	C1C[C@H]([C@@H](O[C@H]1CCNS(=O)(=O)C2=CC(=CC=C2)Cl)CO)NC(=O)C3=CC=NC=C3	453.941	InChI=1S/C20H24ClN3O5S/c21-15-2-1-3-17(12-15)30(27,28)23-11-8-16-4-5-18(19(13-25)29-16)24-20(26)14-6-9-22-10-7-14/h1-3,6-7,9-10,12,16,18-19,23,25H,4-5,8,11,13H2,(H,24,26)/t16-,18-,19+/m1/s1	C20H24ClN3O5S				lincs	LSM-30578;	;formula	C20H24ClN3O5S
chebi:90376				beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		nLc4Cer	[C@H]([C@@H](*)O)(NC(=O)*)CO[C@@H]1O[C@@H]([C@@H](O[C@H]2[C@@H]([C@@H](O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]4O[C@@H]([C@H](O)[C@@H]([C@H]4O)O)CO)[C@H](O3)CO)O)NC(C)=O)[C@H]([C@@H](CO)O2)O)O)[C@@H]([C@H]1O)O)CO	beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide	806.719	C30H50N2O23R2		chebi:23075		formula	C30H50N2O23R2
chebi:102894				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(3-pyridinylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		C28H27N3O7	C1[C@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CC5=C(C=C4)OCO5)CO)CC(=O)NCC6=CN=CC=C6	517.531	PHEIPYKARIAFSI-OSHLHTJISA-N	InChI=1S/C28H27N3O7/c32-14-25-27-21(10-19(37-25)11-26(33)30-13-16-2-1-7-29-12-16)20-9-18(4-6-22(20)38-27)31-28(34)17-3-5-23-24(8-17)36-15-35-23/h1-9,12,19,21,25,27,32H,10-11,13-15H2,(H,30,33)(H,31,34)/t19-,21+,25-,27-/m0/s1				lincs	LSM-14240;	;formula	C28H27N3O7
chebi:90368				2-O-alpha-D-mannosyl-1-O-\{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphono\}-5-O-palmitoyl-6-O-(6-O-palmitoyl-alpha-D-mannosyl)-1D-myo-inositol sodium salt		sodium (1R,2R,3R,4R,5S,6R)-3,4-dihydroxy-2-(alpha-D-mannopyranosyloxy)-6-[(6-O-palmitoyl-alpha-D-mannopyranosyl)oxy]-5-(palmitoyloxy)cyclohexyl (2R)-3-{[(10S)-10-methyloctadecanoyl]oxy}-2-(palmitoyloxy)propyl phosphate	O([C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCCCCC)O)O)O)OC(CCCCCCCCCCCCCCC)=O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)P(=O)([O-])OC[C@@H](COC(CCCCCCCC[C@H](CCCCCCCC)C)=O)OC(CCCCCCCCCCCCCCC)=O.[Na+]	C88H164NaO25P	sodium (1R,2R,3S,4R,5R,6R)-2-[(6-O-hexadecanoyl-alpha-D-mannopyranosyl)oxy]-3-(hexadecanoyloxy)-4,5-dihydroxy-6-(alpha-D-mannopyranosyloxy)cyclohexyl (2R)-2-(hexadecanoyloxy)-3-{[(10S)-10-methyloctadecanoyl]oxy}propyl phosphate	PIM	1676.196	HLSVMHSHQDVCFJ-FNXVCBBASA-M	InChI=1S/C88H165O25P.Na/c1-6-10-14-18-22-25-28-31-34-37-40-47-54-60-72(91)105-66-70-76(95)78(97)82(101)88(109-70)112-85-83(110-74(93)62-56-50-42-39-36-33-30-27-24-20-16-12-8-3)79(98)80(99)84(111-87-81(100)77(96)75(94)69(63-89)108-87)86(85)113-114(102,103)106-65-68(107-73(92)61-55-49-41-38-35-32-29-26-23-19-15-11-7-2)64-104-71(90)59-53-48-44-43-46-52-58-67(5)57-51-45-21-17-13-9-4;/h67-70,75-89,94-101H,6-66H2,1-5H3,(H,102,103);/q;+1/p-1/t67-,68+,69+,70+,75+,76+,77-,78-,79+,80+,81-,82-,83-,84+,85+,86+,87+,88+;/m0./s1				pmid	26466957;	;formula	C88H164NaO25P
chebi:48658				2-[5-(4-fluorophenoxy)-4'-(trifluoromethyl)biphenyl-3-yl]pentanoic acid		2-[5-(4-fluorophenoxy)-4'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]pentanoic acid	C24H20F4O3	432.40741	KAWUMBNUWGJBOH-UHFFFAOYSA-N	2-(5-(4-fluorophenoxy)-4'-trifluoromethyl-biphenyl-3-yl)-pentanoic acid	CCCC(C(O)=O)c1cc(Oc2ccc(F)cc2)cc(c1)-c1ccc(cc1)C(F)(F)F	InChI=1S/C24H20F4O3/c1-2-3-22(23(29)30)17-12-16(15-4-6-18(7-5-15)24(26,27)28)13-21(14-17)31-20-10-8-19(25)9-11-20/h4-14,22H,2-3H2,1H3,(H,29,30)		chebi:48660		patent	EP1849762;	;formula	C24H20F4O3
chebi:126898				N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[(4,4,4-trifluoro-1-oxobutyl)amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		C32H43F3N4O6	InChI=1S/C32H43F3N4O6/c1-21-18-39(22(2)20-40)31(43)26-17-25(37-29(41)10-13-32(33,34)35)8-9-27(26)45-23(3)7-5-6-16-44-28(21)19-38(4)30(42)24-11-14-36-15-12-24/h8-9,11-12,14-15,17,21-23,28,40H,5-7,10,13,16,18-20H2,1-4H3,(H,37,41)/t21-,22+,23-,28-/m0/s1	CMXVWOIHWVHBCI-KYALDGGBSA-N	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3	636.703		chebi:24995		lincs	LSM-38461;	;formula	C32H43F3N4O6
chebi:69894				(4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-4-yl isobutyrate		InChI=1S/C19H26O4/c1-10(2)18(21)23-17-14-11(3)9-22-16(14)15(20)13-8-6-7-12(4)19(13,17)5/h9-10,12-13,17H,6-8H2,1-5H3/t12-,13-,17+,19+/m0/s1	C19H26O4	318.40730	QCRWAFVWZAWSSH-CLKWJJAWSA-N	[H][C@@]12CCC[C@H](C)[C@@]1(C)[C@H](OC(=O)C(C)C)c1c(C)coc1C2=O				pmid	21661732;	;formula	C19H26O4
chebi:93819				4-[(1R,4S,13R,15R)-15-hydroxy-4,9-dimethyl-11-oxo-12,16-dioxabicyclo[11.3.1]heptadeca-5,9-dien-15-yl]-2-thiazolidinone		NSHPHXHGRHSMIK-WZPPNJTESA-N	C20H29NO5S	InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/t13-,15-,16-,17?,20-/m1/s1	395.515	C[C@H]1CC[C@@H]2C[C@H](C[C@@](O2)(C3CSC(=O)N3)O)OC(=O)C=C(CCC=C1)C		chebi:25106		lincs	LSM-4352;	;formula	C20H29NO5S
chebi:117310				N-[(1S,3S,4aR,9aS)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		IZLHCVQHHLSMHG-GPYREICYSA-N	C1CCC(CC1)NC(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)CC5CC5	InChI=1S/C25H34N2O5/c28-14-22-25-20(12-18(31-22)13-24(30)26-16-4-2-1-3-5-16)19-11-17(8-9-21(19)32-25)27-23(29)10-15-6-7-15/h8-9,11,15-16,18,20,22,25,28H,1-7,10,12-14H2,(H,26,30)(H,27,29)/t18-,20+,22-,25-/m0/s1	C25H34N2O5	442.549				lincs	LSM-28759;	;formula	C25H34N2O5
chebi:114781				N-[2,6-dimethyl-3-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-N,4-dimethylbenzenesulfonamide		CC1=CC=C(C=C1)S(=O)(=O)N(C)C2=C(C=CC(=C2C)S(=O)(=O)N3CCN(CC3)C)C	InChI=1S/C21H29N3O4S2/c1-16-6-9-19(10-7-16)29(25,26)23(5)21-17(2)8-11-20(18(21)3)30(27,28)24-14-12-22(4)13-15-24/h6-11H,12-15H2,1-5H3	PUSKNGNFKHCXSN-UHFFFAOYSA-N	451.606	C21H29N3O4S2		chebi:35358		lincs	LSM-26244;	;formula	C21H29N3O4S2
chebi:100609				(2S,3R,4R)-1-[2-(dimethylamino)-1-oxoethyl]-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]-2-azetidinecarbonitrile		IQHJIJSRQPJLPZ-XQBPLPMBSA-N	C22H25N3O3	InChI=1S/C22H25N3O3/c1-24(2)13-21(27)25-18(12-23)22(19(25)14-26)16-10-8-15(9-11-16)17-6-4-5-7-20(17)28-3/h4-11,18-19,22,26H,13-14H2,1-3H3/t18-,19+,22-/m1/s1	379.453	CN(C)CC(=O)N1[C@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CC=CC=C3OC)CO				lincs	LSM-11983;	;formula	C22H25N3O3
chebi:102597				LSM-13944		InChI=1S/C27H33F3N2O4/c1-18-14-32(19(2)16-33)26(35)23-11-7-6-10-22(23)21-9-5-4-8-20(21)17-36-24(18)15-31(3)25(34)12-13-27(28,29)30/h4-11,18-19,24,33H,12-17H2,1-3H3/t18-,19+,24-/m1/s1	VGVIGMMHZQAXDN-YDIMBITNSA-N	C27H33F3N2O4	506.558	C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)C(=O)CCC(F)(F)F)[C@@H](C)CO		chebi:29348		lincs	LSM-13944;	;formula	C27H33F3N2O4
chebi:121623				1-(3-ethoxypropyl)-2-[2-furanyl(oxo)methyl]imino-10-methyl-5-oxo-3-dipyrido[3,4-c:1',2'-f]pyrimidinecarboxylic acid ethyl ester		LKERLDLDUBRVAF-UHFFFAOYSA-N	478.498	C25H26N4O6	InChI=1S/C25H26N4O6/c1-4-33-13-8-12-28-21-17(24(31)29-11-6-9-16(3)20(29)26-21)15-18(25(32)34-5-2)22(28)27-23(30)19-10-7-14-35-19/h6-7,9-11,14-15H,4-5,8,12-13H2,1-3H3	CCOCCCN1C2=C(C=C(C1=NC(=O)C3=CC=CO3)C(=O)OCC)C(=O)N4C=CC=C(C4=N2)C				lincs	LSM-33066;	;formula	C25H26N4O6
chebi:120518				2,3-bis(2-furanyl)-N-[4-(4-morpholinyl)phenyl]-6-quinoxalinecarboxamide		VAWUOZIMUBLOFU-UHFFFAOYSA-N	466.489	InChI=1S/C27H22N4O4/c32-27(28-19-6-8-20(9-7-19)31-11-15-33-16-12-31)18-5-10-21-22(17-18)30-26(24-4-2-14-35-24)25(29-21)23-3-1-13-34-23/h1-10,13-14,17H,11-12,15-16H2,(H,28,32)	C27H22N4O4	C1COCCN1C2=CC=C(C=C2)NC(=O)C3=CC4=C(C=C3)N=C(C(=N4)C5=CC=CO5)C6=CC=CO6				lincs	LSM-31961;	;formula	C27H22N4O4
chebi:96222				N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide		InChI=1S/C29H32N2O7S/c1-19-15-31(20(2)17-32)39(34,35)28-12-10-22(21-7-5-4-6-8-21)13-26(28)38-27(19)16-30(3)29(33)23-9-11-24-25(14-23)37-18-36-24/h4-14,19-20,27,32H,15-18H2,1-3H3/t19-,20+,27+/m0/s1	552.641	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3)O[C@@H]1CN(C)C(=O)C4=CC5=C(C=C4)OCO5)[C@H](C)CO	YBZIDMTZSSULOY-ASHZAFPQSA-N	C29H32N2O7S				lincs	LSM-7601;	;formula	C29H32N2O7S
chebi:44355				(3S)-1-(5-deoxy-alpha-D-ribofuranosyl)-1,2,3,6-tetrahydropyridine-3-carboxamide		C11H18N2O4	InChI=1S/C11H18N2O4/c1-6-8(14)9(15)11(17-6)13-4-2-3-7(5-13)10(12)16/h2-3,6-9,11,14-15H,4-5H2,1H3,(H2,12,16)/t6-,7+,8-,9-,11+/m1/s1	[H]O[C@@]1([H])[C@]([H])(O[C@]([H])(C([H])([H])[H])[C@@]1([H])O[H])N1C([H])([H])C([H])=C([H])[C@]([H])(C(=O)N([H])[H])C1([H])[H]	MYKCTORFOIHUSG-LALMQGGXSA-N	(3S)-1-(5-deoxy-alpha-D-ribofuranosyl)-1,2,3,6-tetrahydropyridine-3-carboxamide	242.27170		chebi:47896		pdbechem	NIR;	;formula	C11H18N2O4
chebi:93120				2-[carboxymethyl-[2-(2,6-diethylanilino)-2-oxoethyl]amino]acetic acid		322.357	C16H22N2O5	WNIDXAKKFOKNEF-UHFFFAOYSA-N	CCC1=C(C(=CC=C1)CC)NC(=O)CN(CC(=O)O)CC(=O)O	InChI=1S/C16H22N2O5/c1-3-11-6-5-7-12(4-2)16(11)17-13(19)8-18(9-14(20)21)10-15(22)23/h5-7H,3-4,8-10H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)		chebi:22475		lincs	LSM-3430;	;formula	C16H22N2O5
chebi:16188		chebi:44579	chebi:25643	chebi:25642	chebi:11269	chebi:660		octan-1-ol		OCTAN-1-OL	130.22792	CCCCCCCCO	primary octyl alcohol	caprylic alcohol	capryl alcohol	1-octanol	n-heptyl carbinol	1-hydroxyoctane	InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3	1-Oktanol	C8H18O	KBPLFHHGFOOTCA-UHFFFAOYSA-N	1-Octanol	octan-1-ol	n-octan-1-ol		chebi:15734	chebi:37868		beilstein	1697461;	;pdbechem	OC9;	;kegg	C00756;	;formula	C8H18O;	;gmelin	82528;	;um-bbd_compid	c0045;	;cas	111-87-5;	;pmid	21485271	24290301;	;knapsack	C00001264;	;reaxys	1697461
chebi:18146		chebi:337	chebi:10998		(R)-canadine		C20H21NO4	(13aR)-9,10-dimethoxy-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline	InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m1/s1	VZTUIEROBZXUFA-MRXNPFEDSA-N	[H][C@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc3OCOc3cc21	(R)-Canadine	339.38500		chebi:22998		beilstein	96685;	;kegg	C11818;	;formula	C20H21NO4
chebi:50550				cis-isomethyleugenol		COc1ccc(\\C=C/C)cc1OC	NNWHUJCUHAELCL-PLNGDYQASA-N	1,2-dimethoxy-4-[(1Z)-prop-1-en-1-yl]benzene	(Z)-methyl isoeugenol	C11H14O2	178.22766	cis-Methyl isoeugenol	InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4-	cis-4-Propenyl veratrole		chebi:14469		cas	6380-24-1;	;beilstein	1911284;	;formula	C11H14O2
chebi:121974				4-methoxy-N-[[(1-oxo-2-phenoxyethyl)hydrazo]-sulfanylidenemethyl]benzamide		C17H17N3O4S	IFXFLPMMUOUVJY-UHFFFAOYSA-N	359.401	COC1=CC=C(C=C1)C(=O)NC(=S)NNC(=O)COC2=CC=CC=C2	InChI=1S/C17H17N3O4S/c1-23-13-9-7-12(8-10-13)16(22)18-17(25)20-19-15(21)11-24-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,21)(H2,18,20,22,25)		chebi:22723		lincs	LSM-33417;	;formula	C17H17N3O4S
chebi:100945				LSM-12318		InChI=1S/C34H39N3O5/c1-22-17-37(23(2)20-38)33(39)32-31(28-14-7-8-15-29(28)36(32)4)27-13-6-5-11-26(27)21-42-30(22)19-35(3)18-24-10-9-12-25(16-24)34(40)41/h5-16,22-23,30,38H,17-21H2,1-4H3,(H,40,41)/t22-,23+,30+/m0/s1	C34H39N3O5	LTECXWQWCPQLLD-DDFCPOBKSA-N	569.692	C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:46867		lincs	LSM-12318;	;formula	C34H39N3O5
chebi:38659				dimethylvinphos		Phosphoric acid, 2-chloro-1-(2,4-dichlorophenyl)ethenyl dimethyl ester	InChI=1S/C10H10Cl3O4P/c1-15-18(14,16-2)17-10(6-11)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3	Phosphoric acid, 2-chloro-1-(2,4-dichlorophenyl)vinyl dimethyl ester	2-chloro-1-(2,4-dichlorophenyl)ethenyl dimethyl phosphate	331.51586	COP(=O)(OC)OC(=CCl)c1ccc(Cl)cc1Cl	C10H10Cl3O4P	QSGNQELHULIMSJ-UHFFFAOYSA-N		chebi:23697		beilstein	1998645;	;cas	2274-67-1;	;formula	C10H10Cl3O4P
chebi:93522				7-chloro-N-methyl-5-(1H-pyrrol-2-yl)-3H-1,4-benzodiazepin-2-amine		272.733	CNC1=NC2=C(C=C(C=C2)Cl)C(=NC1)C3=CC=CN3	C14H13ClN4	InChI=1S/C14H13ClN4/c1-16-13-8-18-14(12-3-2-6-17-12)10-7-9(15)4-5-11(10)19-13/h2-7,17H,8H2,1H3,(H,16,19)	LEAKQIXYSHIHCW-UHFFFAOYSA-N				lincs	LSM-3949;	;formula	C14H13ClN4
chebi:91445				2-amino-6-[2-(cyclopropylmethoxy)-6-oxo-1-cyclohexa-2,4-dienylidene]-4-(4-piperidinyl)-1H-pyridine-3-carbonitrile		364.442	InChI=1S/C21H24N4O2/c22-11-16-15(14-6-8-24-9-7-14)10-17(25-21(16)23)20-18(26)2-1-3-19(20)27-12-13-4-5-13/h1-3,10,13-14,24-25H,4-9,12,23H2	C1CC1COC2=CC=CC(=O)C2=C3C=C(C(=C(N3)N)C#N)C4CCNCC4	C21H24N4O2	DWQVGCQPWXKRKO-UHFFFAOYSA-N				lincs	LSM-1198;	;formula	C21H24N4O2
chebi:74229				(11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA(4-)		(11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-coenzyme A(4-)	InChI=1S/C47H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,34-36,40-42,46,57-58H,4,7,10,13,16,19-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1	C47H72N7O17P3S	11cis,14cis,17cis,20cis,23cis-hexacosapentaenoyl-CoA(4-)	C26:5(omega-3)-CoA(4-)	1132.09800	UFOLUPGZIVIRNI-NXZKYKDTSA-J	C26:5(omega-3)-coenzyme A(4-)	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}		chebi:77330	chebi:84947		formula	C47H72N7O17P3S
chebi:91333				5-[6-[(4-methyl-1-piperazinyl)methyl]-1-benzimidazolyl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]-2-thiophenecarboxamide		C27H28F3N5O2S	ZHJGWYRLJUCMRT-QGZVFWFLSA-N	543.606	C[C@H](C1=CC=CC=C1C(F)(F)F)OC2=C(SC(=C2)N3C=NC4=C3C=C(C=C4)CN5CCN(CC5)C)C(=O)N	InChI=1S/C27H28F3N5O2S/c1-17(19-5-3-4-6-20(19)27(28,29)30)37-23-14-24(38-25(23)26(31)36)35-16-32-21-8-7-18(13-22(21)35)15-34-11-9-33(2)10-12-34/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,36)/t17-/m1/s1				lincs	LSM-1013;	;formula	C27H28F3N5O2S
chebi:79946				Urethane dimethacrylate		CC(=C)C(=O)OCCOC(=O)NCCC(C)([*])CC(C)([*])CNC(=O)OCCOC(=O)C(C)=C	454.51400	UDMA	C22H34N2O8				cas	72869-86-4;	;kegg	C15448;	;formula	C22H34N2O8
chebi:65515				brasilinolide B		(1R,3R,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-{(2S,3S,4R,5R,6R,7S)-7-[(2,6-dideoxy-3,4-di-O-methyl-alpha-L-lyxo-hexopyranosyl)oxy]-3,5-dihydroxy-4,6-dimethyloctan-2-yl}-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.0(10,12)]tetratriacont-17-en-5-yl methyl butylpropanedioate	AXFOSMASHUQEMX-QWVZVQMISA-N	[H][C@]12C[C@@H](O)C[C@@H](CCC[C@H](O)[C@]3([H])O[C@@]3([H])[C@H](C)[C@]([H])(OC(=O)\\C=C\\C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O)C[C@](O)(O1)[C@H](O)[C@@H](O)C2)[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)O[C@H]1C[C@H](OC)[C@H](OC)[C@H](C)O1)OC(=O)C(CCCC)C(=O)OC	InChI=1S/C59H104O23/c1-12-13-18-43(57(71)76-11)58(72)79-41-17-15-19-44(64)55-53(81-55)34(6)52(33(5)51(69)32(4)50(68)31(3)35(7)77-49-28-47(74-9)54(75-10)36(8)78-49)80-48(67)20-14-16-37(60)23-39(62)24-38(61)22-21-30(2)46(66)29-59(73)56(70)45(65)27-42(82-59)26-40(63)25-41/h14,20,30-47,49-56,60-66,68-70,73H,12-13,15-19,21-29H2,1-11H3/b20-14+/t30-,31+,32-,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,43?,44+,45+,46-,47+,49-,50+,51+,52-,53+,54-,55+,56-,59+/m1/s1	1181.44330	C59H104O23		chebi:32955	chebi:25105	chebi:25248		pmid	10724012;	;formula	C59H104O23;	;reaxys	8535952
chebi:41336				5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid		InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1	XFVULMDJZXYMSG-ZIYNGMLESA-N	C9H14N3O9P	[H]OC(=O)c1nc([H])n(c1N([H])[H])[C@]1([H])O[C@]([H])(C([H])([H])OP(=O)(O[H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]	339.19604	5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid	5-AMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID		chebi:38306		pdbechem	C2R;	;formula	C9H14N3O9P
chebi:119603				3-fluoro-N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide		C26H29FN4O5S	InChI=1S/C26H29FN4O5S/c1-17-13-31(18(2)15-32)37(34,35)25-8-7-19(21-11-28-16-29-12-21)10-23(25)36-24(17)14-30(3)26(33)20-5-4-6-22(27)9-20/h4-12,16-18,24,32H,13-15H2,1-3H3/t17-,18-,24+/m1/s1	YKMJVYSWBOXOTH-GGUMNFRJSA-N	528.598	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CN=CN=C3)O[C@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@H](C)CO				lincs	LSM-31049;	;formula	C26H29FN4O5S
chebi:71272				saxagliptin		InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1	[H][C@]12C[C@@H](C#N)N(C(=O)[C@@H](N)C34CC5CC(CC(O)(C5)C3)C4)[C@@]1([H])C2	C18H25N3O2	(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile	BMS 477118	315.41000	(1S,3S,5S)-2-((2S)-Amino(3-hydroxytricyclo(3.3.1.13,7)dec-1-yl)acetyl)-2-azabicyclo(3.1.0)hexane-3-carbonitrile	saxagliptin	QGJUIPDUBHWZPV-SGTAVMJGSA-N	BMS-477118		chebi:18379	chebi:29347	chebi:26878		wikipedia	Saxagliptin;	;kegg	D08996;	;hmdb	HMDB15634;	;formula	C18H25N3O2;	;drugbank	DB06335;	;cas	361442-04-8;	;patent	US2007172525	US2005222242	WO2007078726	WO2009022009	WO2011125011;	;reaxys	10201614;	;pmid	22349123	22564773	22943617	22132773	22313172	22776778	22149373	22001114	22334441	22192246	22221000	22475049	22081481	22313154	22823746	22248301	22828124	22932707	23137182	22668067	22232748	22098472	22066527	22292415	22496391
chebi:19217				2',3'-cyclic purine nucleotide		2',3'-cyclic purine nucleotides		chebi:18271		formula	
chebi:111085				1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		InChI=1S/C33H50N4O5/c1-23(2)34-33(40)35-28-15-16-30-29(18-28)32(39)37(25(4)22-38)19-24(3)31(41-17-11-10-12-26(5)42-30)21-36(6)20-27-13-8-7-9-14-27/h7-9,13-16,18,23-26,31,38H,10-12,17,19-22H2,1-6H3,(H2,34,35,40)/t24-,25-,26+,31+/m1/s1	582.775	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3	C33H50N4O5	SIHQACFNVCTPOW-PCEYSVKOSA-N		chebi:24995		lincs	LSM-22528;	;formula	C33H50N4O5
chebi:82387				11-Aminoundecanoic acid		NCCCCCCCCCCC(O)=O	InChI=1S/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14)	201.30580	GUOSQNAUYHMCRU-UHFFFAOYSA-N	C11H23NO2		chebi:59554		cas	2432-99-7;	;kegg	C19325;	;formula	C11H23NO2
chebi:84024				14,15-EET(1-)		C20H31O3	319.45890	14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate	14,15-EpETrE(1-)	JBSCUHKPLGKXKH-ILYOTBPNSA-M	(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate	InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,13-10-	14,15-epoxy-(5Z,8Z,11Z)-eicosatrienoate	CCCCCC1OC1C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O		chebi:76567	chebi:131865	chebi:62937	chebi:57560		formula	C20H31O3
chebi:72865				(5Z,8Z,11Z)-icosatrienoic acid		(5Z,8Z,11Z)-icosa-5,8,11-trienoic acid	(5Z,8Z,11Z)-eicosatrienoic acid	ETrE(5Z,8Z,11Z)	all-cis-icosa-5,8,11-trienoic acid	(5Z,8Z,11Z)-eicosa-5,8,11-trienoic acid	UNSRRHDPHVZAHH-YOILPLPUSA-N	C20H34O2	InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)/b10-9-,13-12-,16-15-	C20:3n-9,12,15	306.48280	5Z,8Z,11Z-icosatrienoic acid	all-cis-eicosa-5,8,11-trienoic acid	Mead acid	5Z,8Z,11Z-eicosatrienoic acid	CCCCCCCC\\C=C/C\\C=C/C\\C=C/CCCC(O)=O		chebi:36036		hmdb	HMDB10378;	;reaxys	1713304;	;formula	C20H34O2;	;lipid_maps_instance	LMFA01030381
chebi:132058				sphingomyelin d18:1/25:0		SM(d18:1/25:0)	C25-Sphingomyelin	N-(pentacosanoyl)-sphing-4-enine-1-phosphocholine	JONXXLXMISNQNG-BXMSAMRLSA-N	[C@]([C@@](/C=C/CCCCCCCCCCCCC)(O)[H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O	C48H97N2O6P	829.269	InChI=1S/C48H97N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-19-17-15-13-11-9-7-2/h39,41,46-47,51H,6-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/b41-39+/t46-,47+/m0/s1		chebi:132059	chebi:17636		formula	C48H97N2O6P;	;lipid_maps_instance	LMSP03010027
chebi:96145				N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-4-(4-methyl-1-piperazinyl)benzamide		OIASBGFOQSUHIL-XLGIIRLISA-N	C28H43N7O4	541.687	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3=CC=C(C=C3)N4CCN(CC4)C)N=N2)[C@H](C)CO	InChI=1S/C28H43N7O4/c1-21-16-35(22(2)19-36)27(37)6-5-11-34-17-24(29-30-34)20-39-26(21)18-32(4)28(38)23-7-9-25(10-8-23)33-14-12-31(3)13-15-33/h7-10,17,21-22,26,36H,5-6,11-16,18-20H2,1-4H3/t21-,22-,26-/m1/s1		chebi:24995		lincs	LSM-7524;	;formula	C28H43N7O4
chebi:86714				lignin cw compound-2018		COC=1C=C(C=CC1O)C2C(C=3C=C(/C=C/C(O)=O)C=C(C3O2)OC)C(O)=O	JTHPLBUVRLOJBB-ZZXKWVIFSA-N	InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/b6-3+	C20H18O8	386.10016753599996				formula	C20H18O8
chebi:87032				flexirubins				chebi:51702		pmid	4217145	25979288;	;formula	
chebi:77138				3-sulfopropanediol(1-)		155.15000	InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/p-1	C3H7O5S	OCC(O)CS([O-])(=O)=O	YPFUJZAAZJXMIP-UHFFFAOYSA-M	2,3-dihydroxypropane-1-sulfonate		chebi:33554		pmid	24463506;	;formula	C3H7O5S;	;metacyc	2-3-dihydroxypropane-1-sulfonate
chebi:15345		chebi:41333	chebi:11756	chebi:22173	chebi:2392	chebi:13706		acetoacetyl-CoA		S-acetoacetyl-CoA	OJFDKHTZOUZBOS-CITAKDKDSA-N	Acetoacetyl coenzyme A	C25H40N7O18P3S	InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1	851.60876	Acetoacetyl-CoA	3-Acetoacetyl-CoA	S-Acetoacetyl-coenzym A	S-acetoacetyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxobutanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}	CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12		chebi:15489		um-bbd_compid	c0229;	;kegg	C00332;	;formula	C25H40N7O18P3S;	;lipid_maps_instance	LMFA07050030;	;cas	1420-36-6;	;drugbank	DB03059;	;reaxys	78273;	;knapsack	C00007269;	;pmid	239468	1682408	10806397	6118268	6150478
chebi:72995				3-hydroxybutyrylcarnitine		InChI=1S/C11H21NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h8-9,13H,5-7H2,1-4H3	CC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C	3-[(3-hydroxybutanoyl)oxy]-4-(trimethylazaniumyl)butanoate	247.28810	C11H21NO5	UEFRDQSMQXDWTO-UHFFFAOYSA-N	beta-hydroxybutyrylcarnitine	3-[(3-hydroxybutanoyl)oxy]-4-(trimethylammonio)butanoate		chebi:33308	chebi:17387		pmid	23315938;	;formula	C11H21NO5
chebi:109015				7-(3,4-dimethoxyphenyl)-4-methyl-2-[4-(phenylmethyl)-1-piperazinyl]-7,8-dihydro-6H-quinazolin-5-one		InChI=1S/C28H32N4O3/c1-19-27-23(15-22(16-24(27)33)21-9-10-25(34-2)26(17-21)35-3)30-28(29-19)32-13-11-31(12-14-32)18-20-7-5-4-6-8-20/h4-10,17,22H,11-16,18H2,1-3H3	CC1=NC(=NC2=C1C(=O)CC(C2)C3=CC(=C(C=C3)OC)OC)N4CCN(CC4)CC5=CC=CC=C5	472.580	C28H32N4O3	UARHQZKJXRGULB-UHFFFAOYSA-N				lincs	LSM-20413;	;formula	C28H32N4O3
chebi:3425				Carnosifloside I		FHOKVOIILRHONR-NOLKYRRZSA-N	C42H68O13	780.983	C[C@H](CC\\C=C(/C)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	Carnosifloside I	InChI=1S/C42H68O13/c1-21(19-52-37-36(51)34(49)32(47)27(55-37)20-53-38-35(50)33(48)31(46)26(18-43)54-38)9-8-10-22(2)23-15-16-40(5)28-13-11-24-25(12-14-29(44)39(24,3)4)42(28,7)30(45)17-41(23,40)6/h9,11,22-23,25-29,31-38,43-44,46-51H,8,10,12-20H2,1-7H3/b21-9+/t22-,23-,25-,26-,27-,28+,29+,31-,32-,33+,34+,35-,36-,37-,38-,40+,41-,42+/m1/s1				cas	109985-90-2;	;kegg	C08790;	;knapsack	C00003679;	;formula	C42H68O13
chebi:73903				prosopinine		CCC(O)CCCCCCC[C@@H]1CC[C@@H](O)[C@@H](CO)N1	SEUBYHFHBZVRCC-QGAIPKOMSA-N	287.43810	(2R,3R,6R)-6-(8-hydroxydecyl)-2-(hydroxymethyl)piperidin-3-ol	6R-(8-hydroxydecyl)-2R-(hydroxymethyl)-piperidin-3R-ol	InChI=1S/C16H33NO3/c1-2-14(19)9-7-5-3-4-6-8-13-10-11-16(20)15(12-18)17-13/h13-20H,2-12H2,1H3/t13-,14?,15-,16-/m1/s1	C16H33NO3				pmid	4236219	5757755;	;formula	C16H33NO3;	;lipid_maps_instance	LMSP01080049
chebi:53329				anthra[2,3-b]benzo[d]thiophene		c1ccc2cc3cc4c(cc3cc2c1)sc1ccccc41	C20H12S	Anthra[2,3-b]benzo[d]thiophene	anthra[2,3-b]benzo[d]thiophene	ABT	InChI=1S/C20H12S/c1-2-6-14-10-16-12-20-18(11-15(16)9-13(14)5-1)17-7-3-4-8-19(17)21-20/h1-12H	284.37400	SARKSIVGGPWEIG-UHFFFAOYSA-N				beilstein	19241;	;formula	C20H12S
chebi:49059				D-threonic acid		136.10332	JPIJQSOTBSSVTP-GBXIJSLDSA-N	(2S,3R)-2,3,4-trihydroxybutanoic acid	D-threonic acid	InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1	C4H8O5	OC[C@@H](O)[C@H](O)C(O)=O		chebi:26984		beilstein	1722838;	;formula	C4H8O5
chebi:83023				5alpha-androstane-3alpha-glcosyl-17beta-diol		WSGAETMBDQLUOJ-JGQFTLOQSA-N	InChI=1S/C25H42O7/c1-24-9-7-14(31-23-22(30)21(29)20(28)18(12-26)32-23)11-13(24)3-4-15-16-5-6-19(27)25(16,2)10-8-17(15)24/h13-23,26-30H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,19-,20+,21-,22+,23-,24-,25-/m0/s1	C25H42O7	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](CC[C@]34C)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]1CC[C@@H]2O	454.59680	(3alpha,5alpha)-17beta-hydroxyandrostan-3-yl alpha-D-glucopyranoside		chebi:22390		formula	C25H42O7
chebi:130438				LSM-41987		KBGVHZBKJITMSF-MYCSGDSKSA-N	InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21-,22+,23-/m1/s1	C25H35N3O6	C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC	473.563		chebi:24995		lincs	LSM-41987;	;formula	C25H35N3O6
chebi:75012				Val-Ile		PNVLWFYAPWAQMU-CIUDSAMLSA-N	230.30400	InChI=1S/C11H22N2O3/c1-5-7(4)9(11(15)16)13-10(14)8(12)6(2)3/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1	CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O	Valyl-Isoleucine	Valylisoleucine	L-Val-L-Ile	C11H22N2O3	L-valyl-L-isoleucine	VI		chebi:46761		hmdb	HMDB29130;	;reaxys	1711731;	;formula	C11H22N2O3
chebi:100455				2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxy-1-oxoethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(3-pyridinylmethyl)acetamide		441.478	HQZJCXNXJWTAKA-LUFCQUEKSA-N	C23H27N3O6	InChI=1S/C23H27N3O6/c1-30-13-22(29)26-15-4-5-19-17(7-15)18-8-16(31-20(12-27)23(18)32-19)9-21(28)25-11-14-3-2-6-24-10-14/h2-7,10,16,18,20,23,27H,8-9,11-13H2,1H3,(H,25,28)(H,26,29)/t16-,18-,20-,23+/m0/s1	COCC(=O)NC1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)NCC4=CN=CC=C4				lincs	LSM-11830;	;formula	C23H27N3O6
chebi:108910				N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-tetrazolyl)acetamide		PROAVNUGSAEHPP-MKGJDZFWSA-N	InChI=1S/C33H39N7O5/c1-23-17-40(24(2)21-41)33(43)16-26-15-27(35-32(42)20-39-22-34-36-37-39)11-14-30(26)45-31(23)19-38(3)18-25-9-12-29(13-10-25)44-28-7-5-4-6-8-28/h4-15,22-24,31,41H,16-21H2,1-3H3,(H,35,42)/t23-,24-,31-/m0/s1	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO	C33H39N7O5	613.708		chebi:35618		lincs	LSM-20309;	;formula	C33H39N7O5
chebi:86991				(R)-fluoxetine		InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m1/s1	(R)-N-methyl-gamma-(4-trifluoromethylphenoxy)-3-phenylpropylamine	C17H18F3NO	(R)-N-methyl-3-phenyl-3-[(alpha,alpha,alpha-trifluoro-p-tolyl)oxy]propylamine	309.32610	RTHCYVBBDHJXIQ-MRXNPFEDSA-N	(+)-fluoxetine	(R)-Prozac	(3R)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine	(R)-N-methyl-3-(4-trifluoromethylphenyloxy)-3-(phenyl)propylamine	(R)-N-methyl-3-(4-trifluoromethylphenoxy)-3-phenylpropylamine	CNCC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1	(R)-(+)-fluoxetine		chebi:86990		cas	100568-03-4;	;pmid	24464553	20663810	22923967	22903652	23885544	24997906	19788198	19144769;	;formula	C17H18F3NO;	;reaxys	4356432
chebi:71142				N-(2-hydroxypentacosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine		1-O-beta-D-glucosyl-4-hydroxy-N-(2-hydroxypentacosanoyl)-15-methylhexadecasphinganine	846.26860	TUUXFMQTJFGVPA-OKWZHYJXSA-N	InChI=1S/C48H95NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-41(52)47(57)49-39(37-58-48-46(56)45(55)44(54)42(36-50)59-48)43(53)40(51)34-31-28-25-23-22-24-27-30-33-38(2)3/h38-46,48,50-56H,4-37H2,1-3H3,(H,49,57)/t39-,40+,41?,42+,43-,44+,45-,46+,48+/m0/s1	C48H95NO10	CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C		chebi:70814		formula	C48H95NO10
chebi:128792				1-[(2R,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea		C28H38N4O4	494.627	C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)CC4CC4)[C@@H](C)CO	InChI=1S/C28H38N4O4/c1-19-15-32(20(2)18-33)27(34)14-22-13-24(30-28(35)29-23-7-5-4-6-8-23)11-12-25(22)36-26(19)17-31(3)16-21-9-10-21/h4-8,11-13,19-21,26,33H,9-10,14-18H2,1-3H3,(H2,29,30,35)/t19-,20+,26+/m1/s1	SDJYLABYIVPCPJ-GOHWNWGWSA-N				lincs	LSM-40344;	;formula	C28H38N4O4
chebi:46622				hydrogen muonium oxide		HMuO	HOMu	17.00734	hydrogen muonium oxide	MuOH	muoniooxidane	[H]O*				formula	HMuO
chebi:125466				10H-phenothiazine 5-oxide		215.272	InChI=1S/C12H9NOS/c14-15-11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)15/h1-8,13H	C12H9NOS	DSAFSORWJPSMQS-UHFFFAOYSA-N	C1=CC=C2C(=C1)NC3=CC=CC=C3S2=O				lincs	LSM-36958;	;formula	C12H9NOS
chebi:119493				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide		C25H36N4O6	ZBLNAKCVTQSUGS-JQVVWYNYSA-N	488.578	InChI=1S/C25H36N4O6/c1-18-14-29(19(2)17-30)25(32)21-12-20(6-5-9-33-4)13-26-24(21)35-22(18)15-27(3)23(31)16-28-7-10-34-11-8-28/h12-13,18-19,22,30H,7-11,14-17H2,1-4H3/t18-,19+,22-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)CN3CCOCC3)[C@H](C)CO				lincs	LSM-30940;	;formula	C25H36N4O6
chebi:74575				(9Z)-pentadecenoyl-CoA		CCCCC\\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z)-pentadec-9-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}	C36H62N7O17P3S	989.90000	InChI=1S/C36H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h8-9,23-25,29-31,35,46-47H,4-7,10-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/b9-8-/t25-,29-,30-,31+,35-/m1/s1	(9Z)-pentadecenoyl-coenzyme A	XMPFXBHKBOCKOI-IKTIRWBQSA-N		chebi:33184	chebi:51006	chebi:85348		formula	C36H62N7O17P3S
chebi:5376				Glaziovine		C18H19NO3	InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3/t13-/m1/s1	Glaziovine	COc1cc2CCN(C)[C@@H]3CC4(C=CC(=O)C=C4)c(c23)c1O	297.349	PNJUPRNTSWJWAX-CYBMUJFWSA-N				cas	6808-72-6;	;kegg	C09457;	;knapsack	C00001862;	;formula	C18H19NO3
chebi:80858				Mycalamide B		C25H43NO10	517.60960	AAABMNXUOFPYQK-WMBKCNCTSA-N	CO[C@H](CO)CC1O[C@@H]2[C@@H](NC(=O)[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)OCO[C@@H]2[C@@H](OC)C1(C)C	InChI=1S/C25H43NO10/c1-13-10-25(32-8,36-15(3)14(13)2)20(28)22(29)26-23-19-18(33-12-34-23)21(31-7)24(4,5)17(35-19)9-16(11-27)30-6/h14-21,23,27-28H,1,9-12H2,2-8H3,(H,26,29)/t14-,15-,16+,17?,18+,19+,20-,21-,23+,25-/m1/s1				cas	124512-46-5;	;kegg	C17009;	;formula	C25H43NO10
chebi:5692				hexachlorobenzene		CKAPSXZOOQJIBF-UHFFFAOYSA-N	Hexachlorbenzol	phenyl perchloryl	hexachlorobenzene	284.78040	Hexachlorobenzene	perchlorobenzene	InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9	C6Cl6	HCB	Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	1,2,3,4,5,6-hexachlorobenzene				wikipedia	Hexachlorobenzene;	;cas	118-74-1;	;kegg	C11042;	;hmdb	HMDB32566;	;gmelin	27278;	;formula	C6Cl6;	;beilstein	1912585;	;pmid	17150971	12117784	23627767	23336922	23973543	23747559	24365113	24148401	24311623	10641019	23923419	23462309;	;reaxys	1912585
chebi:93133				3-chloro-N-[3-(4-morpholinyl)propyl]-6-nitro-1-benzothiophene-2-carboxamide		C16H18ClN3O4S	InChI=1S/C16H18ClN3O4S/c17-14-12-3-2-11(20(22)23)10-13(12)25-15(14)16(21)18-4-1-5-19-6-8-24-9-7-19/h2-3,10H,1,4-9H2,(H,18,21)	C1COCCN1CCCNC(=O)C2=C(C3=C(S2)C=C(C=C3)[N+](=O)[O-])Cl	383.851	HCFCGILXICFWLF-UHFFFAOYSA-N				lincs	LSM-3444;	;formula	C16H18ClN3O4S
chebi:76226				N-hexanoyldihydroceramide		399.65080	InChI=1S/C24H49NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h22-23,26-27H,3-21H2,1-2H3,(H,25,28)/t22-,23+/m0/s1	CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCC	N-hexanoyl-sphinganine	C6-dihydroceramide	C24H49NO3	VUMHYWBWYSPQMM-XZOQPEGZSA-N	N-hexanoylsphinganine	N-hexanoyldihydrosphingosine	N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexanamide		chebi:31488		pmid	15772418;	;formula	C24H49NO3;	;reaxys	10125652
chebi:114075				(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[2-(2-methoxyphenyl)ethynyl]-3-methyl-2-[[methyl(propyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(O1)N=CC(=C2)C#CC3=CC=CC=C3OC)[C@H](C)CO)C	CXNSNJNJSOSVDN-UMEGOILYSA-N	InChI=1S/C27H35N3O4/c1-6-13-29(4)17-25-19(2)16-30(20(3)18-31)27(32)23-14-21(15-28-26(23)34-25)11-12-22-9-7-8-10-24(22)33-5/h7-10,14-15,19-20,25,31H,6,13,16-18H2,1-5H3/t19-,20-,25-/m1/s1	C27H35N3O4	465.586		chebi:51683		lincs	LSM-25507;	;formula	C27H35N3O4
chebi:108281				3-(anilinomethylidene)-1H-indol-2-one		236.269	C1=CC=C(C=C1)NC=C2C3=CC=CC=C3NC2=O	CAKKKSYOHBKDHQ-UHFFFAOYSA-N	C15H12N2O	InChI=1S/C15H12N2O/c18-15-13(10-16-11-6-2-1-3-7-11)12-8-4-5-9-14(12)17-15/h1-10,16H,(H,17,18)				lincs	LSM-19658;	;formula	C15H12N2O
chebi:67315				Malyngamide 3		InChI=1S/C28H47ClN2O7/c1-5-6-7-8-10-13-25(37-3)14-11-9-12-15-27(35)31(2)21-22(19-29)16-23(32)17-26(34)30-20-24(33)18-28(36)38-4/h9,11,19,24-25,33H,5-8,10,12-18,20-21H2,1-4H3,(H,30,34)/b11-9+,22-19-/t24-,25+/m1/s1	C28H47ClN2O7	FGRVZQUFZGRBFK-RBZBVOEWSA-N	Methyl (3R)-4-{[(5Z)-6-chloro-5-({[(4E,7S)-7-methoxy-4-tetradecenoyl](methyl)amino}methyl)-3-oxo-5-hexenoyl]amino}-3-hydroxybutanoate	CCCCCCC[C@@H](C\\C=C\\CCC(=O)N(C)C\\C(CC(=O)CC(=O)NC[C@H](O)CC(=O)OC)=C/Cl)OC	559.13500				pmid	21341718;	;formula	C28H47ClN2O7
chebi:80896				puerarin xyloside		NAAXIGQVODQJOV-PXYOAQHISA-N	InChI=1S/C26H28O13/c27-7-16-20(32)21(33)22(34)25(38-16)17-15(39-26-23(35)19(31)14(29)9-37-26)6-5-12-18(30)13(8-36-24(12)17)10-1-3-11(28)4-2-10/h1-6,8,14,16,19-23,25-29,31-35H,7,9H2/t14-,16-,19+,20-,21+,22-,23-,25+,26-/m1/s1	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc2c1occ(-c1ccc(O)cc1)c2=O	C26H28O13	(1S)-1,5-anhydro-1-[3-(4-hydroxyphenyl)-4-oxo-7-(alpha-D-xylopyranosyloxy)-4H-1-benzopyran-8-yl]-D-glucitol	548.49270		chebi:74630	chebi:38755		kegg	C17057;	;formula	C26H28O13
chebi:88501				DG(16:1(9Z)/18:1(11Z)/0:0)		DAG(16:1n7/18:1n7)	Diacylglycerol	Diacylglycerol(16:1w7/18:1w7)	DAG(34:2)	Diacylglycerol(16:1/18:1)	Diglyceride	C([C@@](COC(CCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCC)=O)[H])O	592.934	Diacylglycerol(34:2)	DG(16:1n7/18:1n7)	(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (11Z)-octadec-11-enoate	DAG(16:1/18:1)	DG(16:1/18:1)	DG(16:1w7/18:1w7)	C37H68O5	Diacylglycerol(16:1n7/18:1n7)	ZLSFIDLWXKZYAS-QPFMYUCOSA-N	DAG(16:1w7/18:1w7)	1-Palmitoleoyl-2-vaccenoyl-sn-glycerol	InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13-16,35,38H,3-12,17-34H2,1-2H3/b15-13-,16-14-/t35-/m0/s1	DG(34:2)		chebi:18035		hmdb	HMDB07130;	;pmid	20671299;	;formula	C37H68O5
chebi:64885				C20 phytosphingosine(1+)		UQAUXYMLKGFKBX-ZCNNSNEGSA-O	InChI=1S/C20H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)20(24)18(21)17-22/h18-20,22-24H,2-17,21H2,1H3/p+1/t18-,19+,20-/m0/s1	t20:0(1+)	(4R)-hydroxyeicosasphinganine	C20 phytosphingosinium	C20 phytosphingosinium cation	C20H44NO3	346.56830	CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO		chebi:84410		formula	C20H44NO3
chebi:124458				2-chloro-3-(4-methylanilino)naphthalene-1,4-dione		InChI=1S/C17H12ClNO2/c1-10-6-8-11(9-7-10)19-15-14(18)16(20)12-4-2-3-5-13(12)17(15)21/h2-9,19H,1H3	C17H12ClNO2	297.736	CC1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl	RFTKKJMESXPXLC-UHFFFAOYSA-N		chebi:132142		lincs	LSM-35900;	;formula	C17H12ClNO2
chebi:76520				(2E,13Z)-docosadienoyl-CoA		(2E,13Z)-docosadienoyl-coenzyme A	C43H74N7O17P3S	1086.07100	CCCCCCCC\\C=C/CCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	UYOUIGJQABBRNN-IGGPOGQHSA-N	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,13Z)-docosa-2,13-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	InChI=1S/C43H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,22-23,30-32,36-38,42,53-54H,4-10,13-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b12-11-,23-22+/t32-,36-,37-,38+,42-/m1/s1		chebi:33184	chebi:51006	chebi:85348		formula	C43H74N7O17P3S
chebi:75402				2-methyl-6-all-trans-nonaprenyl-1,4-benzoquinone		C52H80O2	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\Cc1cc(O)cc(C)c1O	2-methyl-6-solanyl-1,4-benzoquinone	2-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]benzene-1,4-diol	737.19040	InChI=1S/C52H80O2/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-50-39-51(53)38-49(11)52(50)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+	SWKACZQJGXABCN-JSGWLJPKSA-N	2-methyl-6-all-trans-nonaprenylbenzene-1,4-diol	MSBQ				pmid	14508009;	;formula	C52H80O2;	;reaxys	21245280
chebi:43291		chebi:30888	chebi:43289		L-erythro-isocitric acid		InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m1/s1	(1R,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid	C6H8O7	O[C@H]([C@@H](CC(O)=O)C(O)=O)C(O)=O	192.12352	ODBLHEXUDAPZAU-VVJJHMBFSA-N	3-carboxy-3,4-dideoxy-D-erythro-pentaric acid		chebi:30887		beilstein	1727949;	;reaxys	1727949;	;formula	C6H8O7	192.12352
chebi:77401				1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate		XLMALTXPSGQGBX-UHFFFAOYSA-N	339.47120	InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3	C22H29NO2	CCC(=O)OC(Cc1ccccc1)(C(C)CN(C)C)c1ccccc1		chebi:32876	chebi:36243		formula	C22H29NO2
chebi:17736		chebi:12734	chebi:22015	chebi:8933		S-(4-bromophenyl)-L-cysteine		N[C@@H](CSc1ccc(Br)cc1)C(O)=O	InChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1	C9H10BrNO2S	S-(4-Bromophenyl)-L-cysteine	276.15124	S-(4-bromophenyl)-L-cysteine	JULKRQGCYVMHSB-QMMMGPOBSA-N	(2R)-2-amino-3-[(4-bromophenyl)sulfanyl]propanoic acid		chebi:27532	chebi:22930		beilstein	3204780;	;kegg	C03900;	;formula	C9H10BrNO2S
chebi:69659				Athrolide B		C21H30O7	BHEXSLGHYNIAGL-WDCRBBJTSA-N	394.45870	(1S,2S,4R,5R,6R,7S,8S,10R)-2-(2-methylpropanoyloxy)-4-acetoxy-6-hydroxyguai-11(13)-en-8,12-olide	[H][C@]12C[C@@H](C)[C@]3([H])[C@H](C[C@@H](OC(C)=O)[C@@]3(C)[C@H](O)[C@]1([H])C(=C)C(=O)O2)OC(=O)C(C)C	InChI=1S/C21H30O7/c1-9(2)19(24)28-14-8-15(26-12(5)22)21(6)17(14)10(3)7-13-16(18(21)23)11(4)20(25)27-13/h9-10,13-18,23H,4,7-8H2,1-3,5-6H3/t10-,13+,14+,15-,16-,17-,18-,21-/m1/s1		chebi:37667		pmid	21995542;	;formula	C21H30O7
chebi:131988				lysophosphatidylcholine 19:0		537.711	C27H56NO7P	[C@](CO*)(O*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]	LPC(19:0)		chebi:60479		formula	C27H56NO7P
chebi:79107				icas#21		InChI=1S/C28H39NO7/c1-19(13-9-7-5-3-4-6-8-10-16-26(31)32)34-28-24(30)17-25(20(2)35-28)36-27(33)22-18-29-23-15-12-11-14-21(22)23/h10-12,14-16,18-20,24-25,28-30H,3-9,13,17H2,1-2H3,(H,31,32)/b16-10+/t19-,20+,24-,25-,28-/m1/s1	C[C@H](CCCCCCCC\\C=C\\C(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12	C28H39NO7	KBWMSHDNIKOFRU-IROGMXPVSA-N	501.61180		chebi:79020	chebi:79024		smid	icas%2321%0D;	;cas	1355683-10-1;	;pmid	22239548;	;formula	C28H39NO7;	;reaxys	22233498
chebi:99263				2-[(2S,4aS,12aS)-8-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C33H40N6O6	616.709	CC1=C(C(=NO1)C)NC(=O)NC2=CC3=C(C=C2)OC[C@@H]4[C@H](CC[C@H](O4)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6)N(C3=O)C	InChI=1S/C33H40N6O6/c1-20-31(21(2)45-37-20)36-33(42)35-23-9-12-28-26(15-23)32(41)38(3)27-11-10-25(44-29(27)19-43-28)16-30(40)34-24-13-14-39(18-24)17-22-7-5-4-6-8-22/h4-9,12,15,24-25,27,29H,10-11,13-14,16-19H2,1-3H3,(H,34,40)(H2,35,36,42)/t24-,25+,27+,29-/m1/s1	JZQJXXSKGFWMTL-NKLDQQJQSA-N				lincs	LSM-10642;	;formula	C33H40N6O6
chebi:53328				tetraazacalix[2]arene[2]triazine		c1cc2cc(c1)[nH]c1ncnc(n1)[nH]c1cccc(c1)[nH]c1ncnc(n1)[nH]2	2,4,6,8,14,16,18,20,26,28-decaazapentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene	370.37080	InChI=1S/C18H14N10/c1-3-11-7-12(4-1)24-16-20-10-22-18(28-16)26-14-6-2-5-13(8-14)25-17-21-9-19-15(23-11)27-17/h1-10H,(H2,19,21,23,25,27)(H2,20,22,24,26,28)	C18H14N10	IZWDTMBBHLIZHQ-UHFFFAOYSA-N				formula	C18H14N10
chebi:98634				LSM-10013		InChI=1S/C21H21N3O5/c25-10-14-16-9-23-15(4-3-13(20(23)27)11-5-7-22-8-6-11)18(17(14)21(28)29)24(16)19(26)12-1-2-12/h3-8,12,14,16-18,25H,1-2,9-10H2,(H,28,29)/t14-,16-,17+,18+/m0/s1	YHZGHLFVBXATHQ-DZJNRPSUSA-N	C1CC1C(=O)N2[C@H]3CN4C(=CC=C(C4=O)C5=CC=NC=C5)[C@@H]2[C@@H]([C@H]3CO)C(=O)O	395.409	C21H21N3O5				lincs	LSM-10013;	;formula	C21H21N3O5
chebi:121018				1-methyl-N-(thiophen-2-ylmethylideneamino)-3-indolecarboxamide		C15H13N3OS	IPCVPJRZGKXKLR-UHFFFAOYSA-N	InChI=1S/C15H13N3OS/c1-18-10-13(12-6-2-3-7-14(12)18)15(19)17-16-9-11-5-4-8-20-11/h2-10H,1H3,(H,17,19)	283.350	CN1C=C(C2=CC=CC=C21)C(=O)NN=CC3=CC=CS3		chebi:46921		lincs	LSM-32461;	;formula	C15H13N3OS
chebi:32207				tetracenomycin F2		CC(=O)c1c(O)c2C(=O)c3c(O)cc(O)cc3Cc2cc1\\C=C(\\O)CC(O)=O	Tcm F2	Tetracenomycin F2	(3E)-4-(3-acetyl-4,5,7-trihydroxy-10-oxo-9,10-dihydroanthracen-2-yl)-3-hydroxybut-3-enoic acid	384.33624	InChI=1S/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2,4-6,22-24,27H,3,7H2,1H3,(H,25,26)/b13-4+	OVIPDYYHLHEFDF-YIXHJXPBSA-N	C20H16O8				cas	150547-38-9;	;kegg	C12366;	;formula	C20H16O8
chebi:130804				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-tetrazolyl)acetamide		InChI=1S/C27H35N7O5/c1-18-12-34(19(2)16-35)27(37)23-11-21(29-26(36)15-33-17-28-30-31-33)7-10-24(23)39-25(18)14-32(3)13-20-5-8-22(38-4)9-6-20/h5-11,17-19,25,35H,12-16H2,1-4H3,(H,29,36)/t18-,19-,25+/m1/s1	537.612	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CN3C=NN=N3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO	KOLIFEMIJDNSLG-RRQZXNHTSA-N	C27H35N7O5				lincs	LSM-42353;	;formula	C27H35N7O5
chebi:110500				N-[(1R,3S,4aS,9aR)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-2-cyclopropylacetamide		XOEUNFVLCGVFNC-UAHYIAQRSA-N	468.518	InChI=1S/C26H29FN2O5/c27-17-3-1-2-16(8-17)13-28-24(31)12-19-11-21-20-10-18(29-25(32)9-15-4-5-15)6-7-22(20)34-26(21)23(14-30)33-19/h1-3,6-8,10,15,19,21,23,26,30H,4-5,9,11-14H2,(H,28,31)(H,29,32)/t19-,21-,23+,26+/m0/s1	C1CC1CC(=O)NC2=CC3=C(C=C2)O[C@@H]4[C@H]3C[C@H](O[C@@H]4CO)CC(=O)NCC5=CC(=CC=C5)F	C26H29FN2O5				lincs	LSM-21947;	;formula	C26H29FN2O5
chebi:120718				3-(3-oxo-2-benzo[f][1]benzopyranyl)-1-phenyl-4-pyrazolecarboxaldehyde		C23H14N2O3	InChI=1S/C23H14N2O3/c26-14-16-13-25(17-7-2-1-3-8-17)24-22(16)20-12-19-18-9-5-4-6-15(18)10-11-21(19)28-23(20)27/h1-14H	366.370	C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC4=C(C=CC5=CC=CC=C54)OC3=O)C=O	SINOBKFPSJNFGV-UHFFFAOYSA-N				lincs	LSM-32160;	;formula	C23H14N2O3
chebi:116375				1-ethyl-2-[(4-methylphenoxy)methyl]benzimidazole		C17H18N2O	266.338	CCN1C2=CC=CC=C2N=C1COC3=CC=C(C=C3)C	InChI=1S/C17H18N2O/c1-3-19-16-7-5-4-6-15(16)18-17(19)12-20-14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3	FBXDQANPSGHGFG-UHFFFAOYSA-N				lincs	LSM-27829;	;formula	C17H18N2O
chebi:73994				thromboxane B1		(9S,13E,15S)-9,11,15-trihydroxythrombox-13-en-1-oic acid	C20H36O6	CCCCC[C@H](O)\\C=C\\[C@H]1OC(O)C[C@H](O)[C@@H]1CCCCCCC(O)=O	InChI=1S/C20H36O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h12-13,15-18,20-22,25H,2-11,14H2,1H3,(H,23,24)/b13-12+/t15-,16-,17-,18+,20?/m0/s1	TXB1	372.49620	JSDWWNLTJCCSAV-VZBVYBAISA-N	(9beta,13E,15S)-9,11,15-trihydroxythrombox-13-en-1-oic acid		chebi:25384	chebi:26996		reaxys	2510927;	;formula	C20H36O6
chebi:96486				(2S,3R)-8-(1-cyclopentenyl)-2-[[(2-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		467.577	InChI=1S/C27H34FN3O3/c1-18-14-31(19(2)17-32)27(33)23-12-22(20-8-4-5-9-20)13-29-26(23)34-25(18)16-30(3)15-21-10-6-7-11-24(21)28/h6-8,10-13,18-19,25,32H,4-5,9,14-17H2,1-3H3/t18-,19-,25-/m1/s1	UPQGSBDKNNCSHF-MPCDZSKCSA-N	C27H34FN3O3	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCC3)O[C@@H]1CN(C)CC4=CC=CC=C4F)[C@H](C)CO				lincs	LSM-7865;	;formula	C27H34FN3O3
chebi:76517				cis-vaccenoyl-[acyl-carrier protein]		C18H33OSR	(Z)-vaccenoyl-ACP	CCCCCC\\C=C/CCCCCCCCCC(=O)S*	(Z)-vaccenoyl-[acyl-carrier protein]		chebi:16018		metacyc	Cis-vaccenoyl-ACPs;	;formula	C18H33OSR
chebi:40161				N-\{(2S,3R)-2-[(1S)-1-formyl-2-methylpropyl]-1-[(2E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl\}methanesulfonamide		BSBJWRKWANAVRQ-POTLKAILSA-N	[H]N([C@]1([H])C([H])([H])C([H])([H])N(C(=O)C(\\[H])=C(/[H])C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])[C@@]1([H])[C@@]([H])(C([H])=O)C([H])(C([H])([H])[H])C([H])([H])[H])S(=O)(=O)C([H])([H])[H]	399.54914	C19H33N3O4S	N-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL-BUT-2-ENOYL)-PYRROLIDIN-3-YL]-METHANESULFONAMIDE	N-{(2S,3R)-2-[(1S)-1-formyl-2-methylpropyl]-1-[(2E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl}methanesulfonamide	InChI=1S/C19H33N3O4S/c1-15(2)16(14-23)19-17(20-27(3,25)26)9-13-22(19)18(24)8-7-12-21-10-5-4-6-11-21/h7-8,14-17,19-20H,4-6,9-13H2,1-3H3/b8-7+/t16-,17+,19-/m0/s1		chebi:35358		pdbechem	616;	;formula	C19H33N3O4S
chebi:130243				4-[[(6S,7R,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-4-yl]methyl]benzoic acid methyl ester		C22H23BrN2O4	InChI=1S/C22H23BrN2O4/c1-29-22(28)16-4-2-14(3-5-16)10-24-11-18-21(15-6-8-17(23)9-7-15)19(13-26)25(18)20(27)12-24/h2-9,18-19,21,26H,10-13H2,1H3/t18-,19-,21-/m1/s1	DLNRXCNZCYEQJO-SFHLNBCPSA-N	COC(=O)C1=CC=C(C=C1)CN2C[C@@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br	459.333				lincs	LSM-41792;	;formula	C22H23BrN2O4
chebi:52001				6-dimethylamino-2,5-diazafulvene		123.15580	C6H9N3	InChI=1S/C6H9N3/c1-9(2)5-6-7-3-4-8-6/h3-5H,1-2H3	1-(2H-imidazol-2-ylidene)-N,N-dimethylmethanamine	CN(C)C=C1N=CC=N1	CPWVWAMQJRNLIU-UHFFFAOYSA-N				beilstein	11354737;	;formula	C6H9N3
chebi:112668				N-[(5-bromo-2-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide		407.326	LUDFMDONZJCSHW-UHFFFAOYSA-N	InChI=1S/C18H19BrN2O2S/c1-21-7-8-24-17-6-3-12(10-15(17)21)18(22)20-11-13-9-14(19)4-5-16(13)23-2/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,22)	C18H19BrN2O2S	CN1CCSC2=C1C=C(C=C2)C(=O)NCC3=C(C=CC(=C3)Br)OC				lincs	LSM-24078;	;formula	C18H19BrN2O2S
chebi:31219				Anemone blue anthocyanin 4		QSILDJSBWRMWKU-HFDUDUOVSA-O	OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O[C@@H]5O[C@H](COC(=O)\\C=C\\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)O[C@H](COC(=O)CC(=O)OC(C(O)C(O)=O)C(O)=O)[C@H](O)[C@@H]2O)[C@H](OC(=O)\\C=C\\c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O	Anemone blue anthocyanin 4	InChI=1S/C58H58O36/c59-17-34-42(72)46(76)52(92-38(68)8-4-21-2-6-26(61)29(64)10-21)58(89-34)94-53-47(77)44(74)36(19-85-39(69)16-40(70)93-51(55(82)83)49(79)54(80)81)91-57(53)88-33-15-24-27(62)13-23(14-32(24)87-50(33)22-11-30(65)41(71)31(66)12-22)86-56-48(78)45(75)43(73)35(90-56)18-84-37(67)7-3-20-1-5-25(60)28(63)9-20/h1-15,34-36,42-49,51-53,56-59,72-79H,16-19H2,(H9-,60,61,62,63,64,65,66,67,68,71,80,81,82,83)/p+1/t34-,35-,36-,42-,43-,44+,45+,46+,47+,48-,49?,51?,52-,53-,56-,57-,58+/m1/s1	1332.070	C58H59O36		chebi:71583		kegg	C12133;	;formula	C58H59O36
chebi:95199				ethanethioic acid S-(10,13-dimethyl-3,5'-dioxo-7-spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]yl) ester		CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C	LXMSZDCAJNLERA-UHFFFAOYSA-N	InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3	416.575	C24H32O4S		chebi:26766		lincs	LSM-6489;	;formula	C24H32O4S
chebi:95625				1-[[(2R,3S)-8-(4-cyanophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C30H30F3N5O4/c1-18-15-38(19(2)17-39)28(40)25-12-22(21-6-4-20(13-34)5-7-21)14-35-27(25)42-26(18)16-37(3)29(41)36-24-10-8-23(9-11-24)30(31,32)33/h4-12,14,18-19,26,39H,15-17H2,1-3H3,(H,36,41)/t18-,19+,26-/m0/s1	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO	581.587	KJZOGGIMPWHLRO-ANSQWYIGSA-N	C30H30F3N5O4				lincs	LSM-7004;	;formula	C30H30F3N5O4
chebi:122258				N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[(phenylmethyl)sulfonylamino]ethyl]-3-oxanyl]-1,3-benzodioxole-5-carboxamide		C23H28N2O7S	476.545	PWRMKQUARCEQEU-IPJJNNNSSA-N	C1C[C@@H]([C@@H](O[C@@H]1CCNS(=O)(=O)CC2=CC=CC=C2)CO)NC(=O)C3=CC4=C(C=C3)OCO4	InChI=1S/C23H28N2O7S/c26-13-22-19(25-23(27)17-6-9-20-21(12-17)31-15-30-20)8-7-18(32-22)10-11-24-33(28,29)14-16-4-2-1-3-5-16/h1-6,9,12,18-19,22,24,26H,7-8,10-11,13-15H2,(H,25,27)/t18-,19-,22-/m0/s1				lincs	LSM-33701;	;formula	C23H28N2O7S
chebi:30215				muonide		muonide	Mu(-)	mu(+)(e(-))2	Mu	0.00000				formula	Mu
chebi:73406				Asn-Asn		L-asparaginyl-L-asparagine	NN	246.22060	N-N	InChI=1S/C8H14N4O5/c9-3(1-5(10)13)7(15)12-4(8(16)17)2-6(11)14/h3-4H,1-2,9H2,(H2,10,13)(H2,11,14)(H,12,15)(H,16,17)/t3-,4-/m0/s1	C8H14N4O5	N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(O)=O	RJUHZPRQRQLCFL-IMJSIDKUSA-N	L-Asn-L-Asn		chebi:46761		hmdb	HMDB28726;	;reaxys	15124881;	;formula	C8H14N4O5
chebi:104794				4-(dimethylamino)-N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide		FCDOAUZTELHSSL-DELVEFKNSA-N	548.759	C30H52N4O5	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C	InChI=1S/C30H52N4O5/c1-22-19-34(23(2)21-35)30(37)26-18-25(32(6)7)14-15-27(26)39-24(3)12-9-10-17-38-28(22)20-33(8)29(36)13-11-16-31(4)5/h14-15,18,22-24,28,35H,9-13,16-17,19-21H2,1-8H3/t22-,23+,24+,28+/m1/s1		chebi:24995		lincs	LSM-16157;	;formula	C30H52N4O5
chebi:107086				2-[(4-nitrophenyl)methylthio]-1,3-benzoxazole		InChI=1S/C14H10N2O3S/c17-16(18)11-7-5-10(6-8-11)9-20-14-15-12-3-1-2-4-13(12)19-14/h1-8H,9H2	286.307	OWRFFBWURVTRDI-UHFFFAOYSA-N	C14H10N2O3S	C1=CC=C2C(=C1)N=C(O2)SCC3=CC=C(C=C3)[N+](=O)[O-]				lincs	LSM-18440;	;formula	C14H10N2O3S
chebi:87235				metanil yellow		InChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14;/h1-13,19H,(H,22,23,24);/q;+1/p-1	C18H14N3NaO3S	375.37700	acid yellow 36	tropaeolin G	[Na+].[O-]S(=O)(=O)c1cccc(c1)N=Nc1ccc(Nc2ccccc2)cc1	C.I. 13065	sodium 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate	Sodium 4'-anilinoazobenzene-3-sulfonate	C.I. Acid Yellow 36 monosodium salt	NYGZLYXAPMMJTE-UHFFFAOYSA-M	Sodium m-sulfonate-p-phenylazodiphenylamine	Sodium m-(4-anilinophenylazo)benzenesulfonate	C.I. Acid Yellow 36				cas	587-98-4;	;pmid	21112608	21470774	24748737;	;formula	C18H14N3NaO3S;	;reaxys	3831568
chebi:111273				LSM-22729		376.361	CCOC(=O)C1C(=NC(=CC2=CC=C(O2)CNC(=O)C(=O)OCC)C1=O)C	VHCJLUSTUBKPAP-UHFFFAOYSA-N	InChI=1S/C18H20N2O7/c1-4-25-17(23)14-10(3)20-13(15(14)21)8-11-6-7-12(27-11)9-19-16(22)18(24)26-5-2/h6-8,14H,4-5,9H2,1-3H3,(H,19,22)	C18H20N2O7				lincs	LSM-22729;	;formula	C18H20N2O7
chebi:111934				N-[(4R,7S,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide		481.607	InChI=1S/C23H35N3O6S/c1-15-12-26(22(27)10-17-6-7-17)16(2)14-32-20-9-8-18(24-33(5,29)30)11-19(20)23(28)25(3)13-21(15)31-4/h8-9,11,15-17,21,24H,6-7,10,12-14H2,1-5H3/t15-,16+,21-/m0/s1	VDBLZQGQIDKANX-MRUHUIDDSA-N	C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3	C23H35N3O6S		chebi:24995		lincs	LSM-23347;	;formula	C23H35N3O6S
chebi:118602				2-cyclopropyl-N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-oxanyl]acetamide		InChI=1S/C15H23F3N2O4/c16-15(17,18)8-19-13(22)6-10-3-4-11(12(7-21)24-10)20-14(23)5-9-1-2-9/h9-12,21H,1-8H2,(H,19,22)(H,20,23)/t10-,11+,12+/m0/s1	C1C[C@H]([C@H](O[C@@H]1CC(=O)NCC(F)(F)F)CO)NC(=O)CC2CC2	352.350	C15H23F3N2O4	KNGQQLYZZKCBQO-QJPTWQEYSA-N				lincs	LSM-30051;	;formula	C15H23F3N2O4
chebi:66020				hookerianamide H		N-[(5alpha,20S)-20-(dimethylamino)-4-oxopregn-2-en-3-yl]formamide	InChI=1S/C24H38N2O2/c1-15(26(4)5)17-8-9-18-16-6-7-20-22(28)21(25-14-27)11-13-24(20,3)19(16)10-12-23(17,18)2/h11,14-20H,6-10,12-13H2,1-5H3,(H,25,27)/t15-,16-,17+,18-,19-,20-,23+,24+/m0/s1	20(N,N-dimethylamino)-3-(N-formylamino)-5alpha-pregn-2-ene-4-one	BRKREXSOPCTPTI-BLXLMBLLSA-N	386.57070	C24H38N2O2	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C(=O)C(NC=O)=CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)N(C)C		chebi:51689	chebi:24079		pmid	17827771;	;formula	C24H38N2O2;	;reaxys	18885920
chebi:108277				4-[[(5-methyl-2,4-diphenyl-3-pyrazolyl)amino]methylidene]-1-cyclohexa-2,5-dienone		InChI=1S/C23H19N3O/c1-17-22(19-8-4-2-5-9-19)23(24-16-18-12-14-21(27)15-13-18)26(25-17)20-10-6-3-7-11-20/h2-16,24H,1H3	353.417	ONTXPDNASQCXIV-UHFFFAOYSA-N	C23H19N3O	CC1=NN(C(=C1C2=CC=CC=C2)NC=C3C=CC(=O)C=C3)C4=CC=CC=C4				lincs	LSM-19654;	;formula	C23H19N3O
chebi:36777				(1S)-bornane-2,3-dione		(1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione	166.21696	C10H14O2	VNQXSTWCDUXYEZ-QUBYGPBYSA-N	CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=O	(1S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione	InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m0/s1		chebi:34607		cas	2767-84-2;	;beilstein	3649450	2613999;	;formula	C10H14O2
chebi:9440				Tenuazonic acid		197.231	InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,7-8H,4H2,1-3H3,(H,11,14)/t5-,7?,8-/m0/s1	Pyrrole-2,4-diol, 3-acetyl-5-sec-butyl-	C10H15NO3	Tenuazonic acid	KLBSRSYHIIAQTG-PZICIZFRSA-N	CC[C@H](C)[C@@H]1NC(=O)C(C(C)=O)C1=O		chebi:17087		cas	27778-66-1;	;kegg	C08511;	;knapsack	C00001554;	;formula	C10H15NO3
chebi:88597				PI(18:1(11Z)/20:1(11Z))		891.161	PI(18:1n7/20:1n9)	InChI=1S/C47H87O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16-17,19,39,42-47,50-54H,3-13,15,18,20-38H2,1-2H3,(H,55,56)/b16-14-,19-17-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	SXPDBRFJJRRQQQ-HXXVDQFPSA-N	Phosphatidylinositol(18:1w7/20:1w9)	PI(38:2)	C47H87O13P	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCC/C=C\\CCCCCCCC)=O)[H])(O)=O	[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(18:1w7/20:1w9)	1-Vaccenoyl-2-eicosenoyl-sn-glycero-3-phosphoinositol	PI(18:1/20:1)	PIno(18:1n7/20:1n9)	Phosphatidylinositol(38:2)	PIno(18:1/20:1)	PIno(18:1w7/20:1w9)	PIno(38:2)	Phosphatidylinositol(18:1n7/20:1n9)	1-(11Z-Octadecenoyl)-2-(11-eicosenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(18:1/20:1)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09829;	;metacyc	Phosphatidylinositols;	;formula	C47H87O13P;	;pmid	20671299
chebi:71699				phosphatidylethanolamine 28:2		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	PE(28:2)	C33H62NO8P	phosphatidylethanolamine(28:2)	PE 28:2		chebi:64612		formula	C33H62NO8P
chebi:92288				4-amino-5-chloro-2-methoxybenzoic acid 2-(diethylamino)ethyl ester		FFNWMBDISAYHDC-UHFFFAOYSA-N	CCN(CC)CCOC(=O)C1=CC(=C(C=C1OC)N)Cl	300.782	C14H21ClN2O3	InChI=1S/C14H21ClN2O3/c1-4-17(5-2)6-7-20-14(18)10-8-11(15)12(16)9-13(10)19-3/h8-9H,4-7,16H2,1-3H3		chebi:25238		lincs	LSM-2348;	;formula	C14H21ClN2O3
chebi:31594				Fe(CN)2		C2FeN2	N#C[Fe]C#N	InChI=1S/2CN.Fe/c2*1-2;	Iron cyanide (Fe(CN)2)	Fe(CN)2	107.880	NAVJNPDLSKEXSP-UHFFFAOYSA-N		chebi:18379		kegg	C12218;	;formula	C2FeN2
chebi:129284				[(1R)-7-methoxy-1',9-dimethyl-2-(4-methylphenyl)sulfonyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		C26H33N3O4S	483.625	CC1=CC=C(C=C1)S(=O)(=O)N2CC3(CCN(CC3)C)C4=C([C@@H]2CO)N(C5=C4C=CC(=C5)OC)C	InChI=1S/C26H33N3O4S/c1-18-5-8-20(9-6-18)34(31,32)29-17-26(11-13-27(2)14-12-26)24-21-10-7-19(33-4)15-22(21)28(3)25(24)23(29)16-30/h5-10,15,23,30H,11-14,16-17H2,1-4H3/t23-/m0/s1	SVRMGLGOVLSVPJ-QHCPKHFHSA-N				lincs	LSM-40835;	;formula	C26H33N3O4S
chebi:73954				8-desmethylnovobiocic acid(1-)		8-demethylnovobiocic acid(1-)	InChI=1S/C21H19NO6/c1-11(2)3-4-12-9-13(5-8-16(12)24)20(26)22-18-19(25)15-7-6-14(23)10-17(15)28-21(18)27/h3,5-10,23-25H,4H2,1-2H3,(H,22,26)/p-1	8-desmethylnovobiocic acid anion	C21H18NO6	380.37070	HVPRXGNWCQFXRR-UHFFFAOYSA-M	CC(C)=CCc1cc(ccc1O)C(=O)Nc1c([O-])c2ccc(O)cc2oc1=O	7-hydroxy-3-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]amino}-2-oxo-2H-chromen-4-olate	8-desmethylnovobiocic acid				pmid	16274243;	;formula	C21H18NO6
chebi:69553				egonolpropanoate		C22H22O6	XDGRTOUNCQCWMA-UHFFFAOYSA-N	382.40650	3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propylpropanoate	InChI=1S/C22H22O6/c1-3-21(23)25-8-4-5-14-9-16-12-18(28-22(16)20(10-14)24-2)15-6-7-17-19(11-15)27-13-26-17/h6-7,9-12H,3-5,8,13H2,1-2H3	CCC(=O)OCCCc1cc(OC)c2oc(cc2c1)-c1ccc2OCOc2c1	5-(3-propanoyloxypropyl)-7-methoxy-2-(3,4-methylenedioxyphenyl)benzofuran		chebi:35618	chebi:35748		pmid	21939219;	;formula	C22H22O6;	;reaxys	20716406
chebi:95511				(8R,9S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C23H33Cl2N5O3	498.447	C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)N=N2)[C@@H](C)CO	ATJIIPBEGAKQFE-HYFFOGBASA-N	InChI=1S/C23H33Cl2N5O3/c1-16-10-30(17(2)14-31)23(32)5-4-8-29-12-19(26-27-29)15-33-22(16)13-28(3)11-18-6-7-20(24)21(25)9-18/h6-7,9,12,16-17,22,31H,4-5,8,10-11,13-15H2,1-3H3/t16-,17+,22-/m1/s1		chebi:24995		lincs	LSM-6890;	;formula	C23H33Cl2N5O3
chebi:95174				LSM-6454		C24H40N2	356.589	InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19?,20+,21?,22?,23-,24-/m0/s1	GPLGAQQQNWMVMM-YHQZIGKZSA-N	C[C@H]1[C@H]2CCC3[C@@]2(CCC4C3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)CN1C				lincs	LSM-6454;	;formula	C24H40N2
chebi:83916				omega-hydroxyphytanate		InChI=1S/C20H40O3/c1-16(10-6-12-18(3)14-20(22)23)8-5-9-17(2)11-7-13-19(4)15-21/h16-19,21H,5-15H2,1-4H3,(H,22,23)/p-1	327.52240	CBZPGRKSSXCZLI-UHFFFAOYSA-M	CC(CO)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O	16-hydroxy-3,7,11,15-tetramethylhexadecanoate	omega-hydroxy-3,7,11,15-tetramethyl-hexadecanoate	C20H39O3		chebi:67013	chebi:59835	chebi:57560	chebi:58956		pmid	19933331;	;formula	C20H39O3
chebi:61355				3-hydroxy carboxylic acid		3-hydroxycarboxylic acid	3-hydroxy carboxylic acids	3-hydroxycarboxylic acids	beta-hydroxy carboxylic acid	beta-hydroxycarboxylic acids	beta-hydroxycarboxylic acid	beta-hydroxy carboxylic acids		chebi:24669		formula	
chebi:94967				6-[4-(diethylamino)phenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one		InChI=1S/C29H31N3O/c1-3-32(4-2)23-16-14-21(15-17-23)29-28-26(30-24-12-8-9-13-25(24)31-29)18-22(19-27(28)33)20-10-6-5-7-11-20/h5-17,22,29-31H,3-4,18-19H2,1-2H3	C29H31N3O	AGQNVTZMIXEHKC-UHFFFAOYSA-N	437.577	CCN(CC)C1=CC=C(C=C1)C2C3=C(CC(CC3=O)C4=CC=CC=C4)NC5=CC=CC=C5N2				lincs	LSM-6186;	;formula	C29H31N3O
chebi:119260				LSM-30709		C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)OC4=CC=C(C=C4)C)[C@H](C)CO	516.629	InChI=1S/C31H36N2O5/c1-21-13-15-25(16-14-21)38-31(36)32(4)18-29-22(2)17-33(23(3)19-34)30(35)28-12-8-7-11-27(28)26-10-6-5-9-24(26)20-37-29/h5-16,22-23,29,34H,17-20H2,1-4H3/t22-,23+,29-/m0/s1	C31H36N2O5	PMCUDQOGLWYNQY-CTWZREHQSA-N		chebi:35618		lincs	LSM-30709;	;formula	C31H36N2O5
chebi:81737				Metam-sodium		Carbam	[Na+].CNC([S-])=S	AFCCDDWKHLHPDF-UHFFFAOYSA-M	C2H4NNaS2	InChI=1S/C2H5NS2.Na/c1-3-2(4)5;/h1H3,(H2,3,4,5);/q;+1/p-1	129.18000				cas	137-42-8;	;kegg	C18424;	;formula	C2H4NNaS2
chebi:93544				2-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-imidazo[4,5-c]pyridinyl]-N,N-dimethylacetamide		C28H30N8O2	CQVJTTOZTTVVBK-UHFFFAOYSA-N	510.591	InChI=1S/C28H30N8O2/c1-4-5-10-24-29-23-15-16-35(18-25(37)34(2)3)28(38)26(23)36(24)17-19-11-13-20(14-12-19)21-8-6-7-9-22(21)27-30-32-33-31-27/h6-9,11-16H,4-5,10,17-18H2,1-3H3,(H,30,31,32,33)	CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)N(C=C2)CC(=O)N(C)C				lincs	LSM-3977;	;formula	C28H30N8O2
chebi:60319				1-O-palmitoyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine(1+)		1-palmitoyl-2-(5-oxopentanoyl)-sn-glycero-3-PC	C29H57NO9P	594.73790	1-palmitoyl-2-(5-oxovaleryl)-sn-glycero-3-PC	POVPC	InChI=1S/C29H56NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(32)36-25-27(39-29(33)21-18-19-23-31)26-38-40(34,35)37-24-22-30(2,3)4/h23,27H,5-22,24-26H2,1-4H3/p+1/t27-/m1/s1	(7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(5-oxopentanoyl)oxy]-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide	RKIDALSACBQVTN-HHHXNRCGSA-O	[H]C(=O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C		chebi:16110		pmid	15583011	9884341;	;formula	C29H57NO9P
chebi:117253				N-[7-(2-furanyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide		MCGDILBNDMXNQR-UHFFFAOYSA-N	C14H13N3O3	CC(=O)NC1=NC=C2C(=N1)CC(CC2=O)C3=CC=CO3	InChI=1S/C14H13N3O3/c1-8(18)16-14-15-7-10-11(17-14)5-9(6-12(10)19)13-3-2-4-20-13/h2-4,7,9H,5-6H2,1H3,(H,15,16,17,18)	271.272				lincs	LSM-28702;	;formula	C14H13N3O3
chebi:116260				1-(3-pyridinyl)-3-[(3,5,5-trimethyl-1-cyclohex-2-enylidene)amino]thiourea		GQPRFYNCYULXIG-UHFFFAOYSA-N	288.413	InChI=1S/C15H20N4S/c1-11-7-13(9-15(2,3)8-11)18-19-14(20)17-12-5-4-6-16-10-12/h4-7,10H,8-9H2,1-3H3,(H2,17,19,20)	C15H20N4S	CC1=CC(=NNC(=S)NC2=CN=CC=C2)CC(C1)(C)C				lincs	LSM-27715;	;formula	C15H20N4S
chebi:7529				netilmicin sulfate		2C21H41N5O7.5H2O4S	Netilmicin sulfate				cas	56391-57-2;	;kegg	D00867;	;formula	2C21H41N5O7.5H2O4S
chebi:101064				Ro 48-8071		(4-bromophenyl)[2-fluoro-4-({6-[methyl(prop-2-en-1-yl)amino]hexyl}oxy)phenyl]methanone	InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3	C23H27BrFNO2	C(=O)(C1=CC=C(C=C1F)OCCCCCCN(CC=C)C)C=2C=CC(=CC2)Br	448.369	CMYCCJYVZIMDFU-UHFFFAOYSA-N		chebi:35618	chebi:76224		cas	161582-11-2;	;pmid	24878988	25761781	26033687	25051231	26123692	24486573;	;formula	C23H27BrFNO2;	;reaxys	9437469
chebi:36373				vindesine		InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1	HHJUWIANJFBDHT-KOTLKJBCSA-N	753.92610	3-carbamoyl-4-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine	3-(aminocarbonyl)-O(4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine	3-carbamoyl-O(4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine	C43H55N5O7	desacetylvinblastine amide	methyl (5S,7S,9S)-9-[(2beta,3beta,4beta,5alpha,12beta,19alpha)-3-carbamoyl-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidin-15-yl]-5-ethyl-5-hydroxy-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indole-9-carboxylate	[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC		chebi:25248	chebi:37622	chebi:26878		cas	53643-48-4;	;drugbank	DB00309;	;beilstein	7162300;	;formula	C43H55N5O7
chebi:116667				2-(4-methylanilino)-1-(4-nitrophenyl)ethanone		CC1=CC=C(C=C1)NCC(=O)C2=CC=C(C=C2)[N+](=O)[O-]	C15H14N2O3	InChI=1S/C15H14N2O3/c1-11-2-6-13(7-3-11)16-10-15(18)12-4-8-14(9-5-12)17(19)20/h2-9,16H,10H2,1H3	VLWGLZKRJULNKK-UHFFFAOYSA-N	270.284		chebi:76224		lincs	LSM-28122;	;formula	C15H14N2O3
chebi:110329				2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(1-oxo-2-pyridin-4-ylethyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N,N-dimethylacetamide		C23H27N3O5	CN(C)C(=O)C[C@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)CC4=CC=NC=C4	425.478	InChI=1S/C23H27N3O5/c1-26(2)22(29)12-16-11-18-17-10-15(25-21(28)9-14-5-7-24-8-6-14)3-4-19(17)31-23(18)20(13-27)30-16/h3-8,10,16,18,20,23,27H,9,11-13H2,1-2H3,(H,25,28)/t16-,18+,20-,23-/m1/s1	MTNZWEPDKOJLIY-RWSUSOHTSA-N				lincs	LSM-21778;	;formula	C23H27N3O5
chebi:23269		chebi:35076		cis-1,2-dihydroxy-1,2-dihydro-8-methylnaphthalene		InChI=1S/C11H12O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,9,11-13H,1H3/t9-,11-/m0/s1	Cc1cccc2C=C[C@H](O)[C@H](O)c12	cis-1,2-Dihydroxy-1,2-dihydro-8-methylnaphthalene	cis-1,2-dihydroxy-1,2-dihydro-8-methylnaphthalene	C11H12O2	DHOOIOZYXOGWHB-ONGXEEELSA-N	176.212				cas	156757-20-9;	;um-bbd_compid	c0714;	;kegg	C14083;	;formula	C11H12O2
chebi:72635				impatienol(2-)		CC(C1=C([O-])C(=O)c2ccccc2C1=O)C1=C([O-])C(=O)c2ccccc2C1=O	GCPCQGFKPFLVPN-UHFFFAOYSA-L	372.32710	InChI=1S/C22H14O6/c1-10(15-17(23)11-6-2-4-8-13(11)19(25)21(15)27)16-18(24)12-7-3-5-9-14(12)20(26)22(16)28/h2-10,27-28H,1H3/p-2	C22H12O6				formula	C22H12O6
chebi:51036				S-epinastine		249.31040	9,(13bS)-dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine	[H][C@]12CN=C(N)N1c1ccccc1Cc1ccccc21	InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)/t15-/m1/s1	WHWZLSFABNNENI-OAHLLOKOSA-N	C16H15N3		chebi:51032		beilstein	4354564;	;drugbank	DB00751;	;formula	C16H15N3
chebi:122152				5-(1,3-benzodioxol-5-yl)-3-[3-(methylthio)phenyl]-1H-imidazol-2-one		WUIJWPSJFCCFLN-UHFFFAOYSA-N	InChI=1S/C17H14N2O3S/c1-23-13-4-2-3-12(8-13)19-9-14(18-17(19)20)11-5-6-15-16(7-11)22-10-21-15/h2-9H,10H2,1H3,(H,18,20)	C17H14N2O3S	326.371	CSC1=CC=CC(=C1)N2C=C(NC2=O)C3=CC4=C(C=C3)OCO4				lincs	LSM-33595;	;formula	C17H14N2O3S
chebi:102119				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-thiazolylmethyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide		C1C[C@H]2[C@@H](COC[C@H](CN2CC3=NC=CS3)O)O[C@@H]1CC(=O)NCC4=CC=CC=C4Cl	InChI=1S/C22H28ClN3O4S/c23-18-4-2-1-3-15(18)10-25-21(28)9-17-5-6-19-20(30-17)14-29-13-16(27)11-26(19)12-22-24-7-8-31-22/h1-4,7-8,16-17,19-20,27H,5-6,9-14H2,(H,25,28)/t16-,17-,19-,20+/m0/s1	465.995	VRNJYJIECLSBHX-QGZVKYPTSA-N	C22H28ClN3O4S				lincs	LSM-13479;	;formula	C22H28ClN3O4S
chebi:110797				N-[(5R,6R,9R)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide		C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=C(C=CC(=C3)F)F	InChI=1S/C26H33F2N3O4/c1-16-12-31(13-19-10-20(27)6-9-23(19)28)17(2)15-35-24-11-21(29-18(3)32)7-8-22(24)26(33)30(4)14-25(16)34-5/h6-11,16-17,25H,12-15H2,1-5H3,(H,29,32)/t16-,17-,25+/m1/s1	C26H33F2N3O4	489.556	BJYPLSOQEPUFOR-BFIDETRKSA-N		chebi:24995		lincs	LSM-22241;	;formula	C26H33F2N3O4
chebi:106664				1-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea		PIHZSTWBUFPGGZ-GQIGUUNPSA-N	C22H36N4O4	InChI=1S/C22H36N4O4/c1-14(2)23-22(28)24-17-8-9-19-18(10-17)21(27)26(6)12-20(29-7)15(3)11-25(5)16(4)13-30-19/h8-10,14-16,20H,11-13H2,1-7H3,(H2,23,24,28)/t15-,16+,20-/m1/s1	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C	420.546		chebi:24995		lincs	LSM-18022;	;formula	C22H36N4O4
chebi:101572				2-methoxy-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide		491.602	C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C	VZMYSNMKMPUTCO-GSHUGGBRSA-N	InChI=1S/C24H33N3O6S/c1-16-13-25-17(2)15-33-20-11-10-18(12-19(20)24(28)27(3)14-22(16)32-5)26-34(29,30)23-9-7-6-8-21(23)31-4/h6-12,16-17,22,25-26H,13-15H2,1-5H3/t16-,17+,22+/m0/s1	C24H33N3O6S		chebi:24995		lincs	LSM-12935;	;formula	C24H33N3O6S
chebi:251412				adinazolam		adinazolam	8-Chloro-1-((dimethylamino)methyl)-6-phenyl-4H-s-triazolo(4,3-a)(1,4)benzodiazepine	InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3	1-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine	GJSLOMWRLALDCT-UHFFFAOYSA-N	351.83300	adinazolamum	C19H18ClN5	CN(C)Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12				beilstein	577108;	;kegg	D02770;	;formula	C19H18ClN5;	;drugbank	DB00546;	;cas	37115-32-5;	;patent	DE2201210	US4250094	GB1393256
chebi:121307				4-chloro-N-(2,5-dichlorophenyl)-2-ethyl-3-pyrazolecarboxamide		UGBQEMSWVDTYMP-UHFFFAOYSA-N	C12H10Cl3N3O	318.587	CCN1C(=C(C=N1)Cl)C(=O)NC2=C(C=CC(=C2)Cl)Cl	InChI=1S/C12H10Cl3N3O/c1-2-18-11(9(15)6-16-18)12(19)17-10-5-7(13)3-4-8(10)14/h3-6H,2H2,1H3,(H,17,19)				lincs	LSM-32750;	;formula	C12H10Cl3N3O
chebi:34304				fenobucarb		InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)	Methylcarbamic acid o-sec-butylphenyl ester	2-(butan-2-yl)phenyl methylcarbamate	BPMC	2-(1-methylpropyl)phenyl methylcarbamate	Fenobucarb	C12H17NO2	CCC(C)c1ccccc1OC(=O)NC	DIRFUJHNVNOBMY-UHFFFAOYSA-N	2-sec-Butylphenyl methylcarbamate	207.26892	2-sec-Butylphenyl N-methylcarbamate		chebi:23003		wikipedia	Fenobucarb;	;beilstein	2052332;	;kegg	C14425;	;formula	C12H17NO2;	;cas	3766-81-2;	;pmid	24553419	6510612	19089593;	;reaxys	2052332
chebi:64508				17-methylnonadec-1-ene		280.53160	C20H40	17-methylnonadec-1-ene	NRDJNVMOHMXHHB-UHFFFAOYSA-N	InChI=1S/C20H40/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(3)5-2/h4,20H,1,5-19H2,2-3H3	17-methyl-1-nonadecene	CCC(C)CCCCCCCCCCCCCCC=C		chebi:32878		metacyc	CPD-14222;	;formula	C20H40;	;pmid	21216900
chebi:95689				2-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[2-(3-pyridinyl)ethynyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide		QUERDMQYNZTGQF-OHUGHZGNSA-N	C28H29FN4O5S	InChI=1S/C28H29FN4O5S/c1-19-16-33(20(2)18-34)28(35)23-13-22(11-10-21-7-6-12-30-14-21)15-31-27(23)38-25(19)17-32(3)39(36,37)26-9-5-4-8-24(26)29/h4-9,12-15,19-20,25,34H,16-18H2,1-3H3/t19-,20+,25-/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CN=CC=C3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=CC=C4F)[C@@H](C)CO	552.619		chebi:35358		lincs	LSM-7068;	;formula	C28H29FN4O5S
chebi:113244				3-[1-acetyl-5-(2-furanyl)-3-pyrazolidinylidene]-6-bromo-4-phenyl-2-quinolinone		476.322	CC(=O)N1C(CC(=C2C(=C3C=C(C=CC3=NC2=O)Br)C4=CC=CC=C4)N1)C5=CC=CO5	C24H18BrN3O3	InChI=1S/C24H18BrN3O3/c1-14(29)28-20(21-8-5-11-31-21)13-19(27-28)23-22(15-6-3-2-4-7-15)17-12-16(25)9-10-18(17)26-24(23)30/h2-12,20,27H,13H2,1H3	LBCYQRCFAOESDK-UHFFFAOYSA-N				lincs	LSM-24655;	;formula	C24H18BrN3O3
chebi:16996		chebi:13119	chebi:21327	chebi:6242	chebi:43319		L-histidinol phosphate		InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/t5-/m0/s1	C6H12N3O4P	PHOSPHORIC ACID MONO-[2-AMINO-3-(3H-IMIDAZOL-4-YL)-PROPYL]ESTER	N[C@H](COP(O)(O)=O)Cc1c[nH]cn1	L-Histidinol phosphate	CWNDERHTHMWBSI-YFKPBYRVSA-N	(2S)-2-amino-3-(1H-imidazol-4-yl)propyl dihydrogen phosphate	221.15106				beilstein	792319;	;pdbechem	HSA;	;kegg	C01100;	;formula	C6H12N3O4P;	;cas	25679-93-0;	;drugbank	DB03997;	;knapsack	C00007480
chebi:52259				QSY9 succinimidyl ester		C43H39ClN4O13S3	QSY 9	InChI=1S/C43H38N4O13S3.ClH/c1-44(28-7-13-32(14-8-28)62(53,54)55)30-11-17-34-37(25-30)59-38-26-31(45(2)29-9-15-33(16-10-29)63(56,57)58)12-18-35(38)42(34)36-5-3-4-6-39(36)61(51,52)46-23-21-27(22-24-46)43(50)60-47-40(48)19-20-41(47)49;/h3-18,25-27H,19-24H2,1-2H3,(H-,53,54,55,56,57,58);1H	951.43700	PAOKYIAFAJVBKU-UHFFFAOYSA-N	N-(9-{2-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)sulfonyl]phenyl}-6-[methyl(4-sulfophenyl)amino]-3H-xanthen-3-ylidene)-N-methyl-4-sulfoanilinium chloride	[H+].[H+].[Cl-].CN(c1ccc(cc1)S([O-])(=O)=O)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccc(cc1)S([O-])(=O)=O				formula	C43H39ClN4O13S3
chebi:57480				2,3-dihydrobiochanin A(1-)		COc1ccc(cc1)C1COc2cc([O-])cc(O)c2C1=O	C16H13O5	5-hydroxy-3-(4-methoxyphenyl)-4-oxochroman-7-olate	InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3/p-1	285.27140	2,3-dihydrobiochanin A anion	5-hydroxy-3-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-olate	XPZQBSCTDLGDBP-UHFFFAOYSA-M				formula	C16H13O5
chebi:61805				alpha-D-Galp-(1->4)-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-Glcp		Galalpha(1->4)Galbeta(1->3)Galbeta(1->4)Glc	Gal-alpha-(1->4)-Gal-beta-(1->3)-Gal-beta-(1->4)-Glc	C24H42O21	AFDQDPIWXNGUOF-ZUNYBDFFSA-N	alpha-D-Gal-(1->4)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-Glc	OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose	InChI=1S/C24H42O21/c25-1-5-9(29)11(31)15(35)22(40-5)43-19-8(4-28)42-23(16(36)13(19)33)45-20-10(30)6(2-26)41-24(17(20)37)44-18-7(3-27)39-21(38)14(34)12(18)32/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12-,13-,14-,15-,16-,17-,18-,19+,20+,21?,22-,23+,24+/m1/s1	alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose	666.57770	Galp-alpha-(1->4)-Galp-beta-(1->3)-Galp-beta-(1->4)-Glcp				pmid	17006649;	;formula	C24H42O21
chebi:5129				Flurazepam hydrochloride		C21H23ClFN3O.2HCl	Dalmane	Flurazepam hydrochloride				cas	1172-18-5;	;kegg	D00695;	;formula	C21H23ClFN3O.2HCl
chebi:102088				LSM-13448		JIIRQJXSNNBKIS-FMWKFLBASA-N	C1CCN(CC1)C(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CC=CC=C5)[C@H]2N3)CO	InChI=1S/C23H27N3O3/c27-14-17-18-13-26-19(10-9-16(22(26)28)15-7-3-1-4-8-15)21(24-18)20(17)23(29)25-11-5-2-6-12-25/h1,3-4,7-10,17-18,20-21,24,27H,2,5-6,11-14H2/t17-,18-,20+,21+/m0/s1	C23H27N3O3	393.480				lincs	LSM-13448;	;formula	C23H27N3O3
chebi:113850				4,4,4-trifluoro-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		InChI=1S/C28H35F3N4O6/c1-17-14-35(18(2)16-36)26(38)22-13-20(32-25(37)11-12-28(29,30)31)7-10-23(22)41-24(17)15-34(3)27(39)33-19-5-8-21(40-4)9-6-19/h5-10,13,17-18,24,36H,11-12,14-16H2,1-4H3,(H,32,37)(H,33,39)/t17-,18+,24+/m1/s1	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO	C28H35F3N4O6	RKPQTFDXIVHBLJ-YTZAWJCFSA-N	580.597				lincs	LSM-25282;	;formula	C28H35F3N4O6
chebi:36159				protoporphyrinate		protoporphyrinate	560.64244	Cc1c(CCC(O)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O	C34H32N4O4	protoporphyrinate IX	PRFMATRBBQRQBM-UJJXFSCMSA-L	InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-	ppIX(2-)	ppIX				gmelin	735458;	;formula	C34H32N4O4
chebi:61768				beta-(1->6)-galactotetraitol		C24H44O21	668.59360	beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-D-galactitol	beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl-(1->6)-D-galactitol	ZXPLRDFHBYIQOX-ZJWIQJJASA-N	OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->6)-beta-D-galactosyl-(1->6)-D-galactitol	beta-D-Gal-(1->6)-beta-D-Gal-(1->6)-beta-D-Gal-(1->6)-D-galactitol	InChI=1S/C24H44O21/c25-1-6(27)11(29)12(30)7(28)3-40-22-20(38)17(35)14(32)9(44-22)5-42-24-21(39)18(36)15(33)10(45-24)4-41-23-19(37)16(34)13(31)8(2-26)43-23/h6-39H,1-5H2/t6-,7+,8+,9+,10+,11+,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24+/m0/s1				pmid	7763824;	;formula	C24H44O21
chebi:48286				N,N-diisopropyltryptamine		N,N-diisopropyltryptamine	N-[2-(1H-indol-3-yl)ethyl]-N-(1-methylethyl)propan-2-amine	N,N-bis(1-methylethyl)-1H-indole-3-ethanamine	DIPT	InChI=1S/C16H24N2/c1-12(2)18(13(3)4)10-9-14-11-17-16-8-6-5-7-15(14)16/h5-8,11-13,17H,9-10H2,1-4H3	ZRVAAGAZUWXRIP-UHFFFAOYSA-N	N-[2-(1H-indol-3-yl)ethyl]-N-isopropylpropan-2-amine	CC(C)N(CCc1c[nH]c2ccccc12)C(C)C	C16H24N2	N-[2-(1H-indol-3-yl)ethyl]-N-(propan-2-yl)propan-2-amine	244.37520				beilstein	185763;	;cas	14780-24-6;	;formula	C16H24N2
chebi:107626				N-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide		InChI=1S/C20H22N4O2/c1-12(2)17(23-18(25)14-8-6-7-13(3)11-14)19(26)24-20-21-15-9-4-5-10-16(15)22-20/h4-12,17H,1-3H3,(H,23,25)(H2,21,22,24,26)/t17-/m0/s1	C20H22N4O2	SIFAUQMIWOPROB-KRWDZBQOSA-N	350.415	CC1=CC=CC(=C1)C(=O)N[C@@H](C(C)C)C(=O)NC2=NC3=CC=CC=C3N2		chebi:16180		lincs	LSM-18982;	;formula	C20H22N4O2
chebi:95944				(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-(methylaminomethyl)-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one		C16H29N5O3	FOLOUAULJSJVDY-GUTXKFCHSA-N	InChI=1S/C16H29N5O3/c1-12-9-20(13(2)10-22)16(23)5-4-6-21-14(7-18-19-21)11-24-15(12)8-17-3/h7,12-13,15,17,22H,4-6,8-11H2,1-3H3/t12-,13+,15-/m0/s1	C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CNC)[C@H](C)CO	339.434		chebi:24995		lincs	LSM-7323;	;formula	C16H29N5O3
chebi:53444				potassium dichromate		dipotassium dichromate	Dichromic acid dipotassium salt	Chromium potassium oxide	294.18460	Kaliumdichromat	Dipotassium bichromate	potassium dichromate(2-)	KMUONIBRACKNSN-UHFFFAOYSA-N	potassium dichromate(VI)	InChI=1S/2Cr.2K.7O/q;;2*+1;;;;;;2*-1	Cr2K2O7	Dipotassium dichromate	Potassium dichromate(VI)	Dipotassium dichromium heptaoxide	[K+].[K+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O				cas	7778-50-9;	;wikipedia	Potassium_dichromate;	;kegg	C15227;	;pmid	18837732	18021598	14744416	15858473	21616561	7687268	8566016	23410589	17244079	15127151	14674893;	;formula	Cr2K2O7
chebi:28555		chebi:19034	chebi:618		1-chloro-2,2-bis(4-chlorophenyl)ethane		1,1'-(2-chloroethylidene)bis(4-chloro)benzene	CHBOSHOWERDCMH-UHFFFAOYSA-N	1,1'-(2-chloroethane-1,1-diyl)bis(4-chlorobenzene)	1-chloro-4-[2-chloro-1-(4-chlorophenyl)ethyl]benzene	1-Chloro-2,2-bis(4'-chlorophenyl)ethane	DDMS	InChI=1S/C14H11Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-8,14H,9H2	285.59524	DDM	C14H11Cl3	1,1-bis(p-chlorophenyl)-2-chloroethane	p,p'-DDMS	ClCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1				cas	2642-80-0;	;beilstein	1979260;	;kegg	C06638;	;formula	C14H11Cl3;	;um-bbd_compid	c0499
chebi:121851				4-phenyl-N-(1-thiophen-2-ylethylideneamino)-2-thiazolamine		InChI=1S/C15H13N3S2/c1-11(14-8-5-9-19-14)17-18-15-16-13(10-20-15)12-6-3-2-4-7-12/h2-10H,1H3,(H,16,18)	KEPULMVYCWUGHG-UHFFFAOYSA-N	C15H13N3S2	CC(=NNC1=NC(=CS1)C2=CC=CC=C2)C3=CC=CS3	299.417				lincs	LSM-33294;	;formula	C15H13N3S2
chebi:89298				PI(22:4(10Z,13Z,16Z,19Z)/16:0)		LSWFFTVQFBDTAC-HACPKTPBSA-N	[(2R)-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyloxy]-2-(hexadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	Phosphatidylinositol(22:4/16:0)	PI(22:4w3/16:0)	1-(10Z,13Z,16Z,19Z-Docosatetraenoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	Phosphatidylinositol(22:4n3/16:0)	InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,39,42-47,50-54H,3-4,6,8-10,12,14-16,19,22-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,18-17-,21-20-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	Phosphatidylinositol(38:4)	PIno(22:4w3/16:0)	Phosphatidylinositol(22:4w3/16:0)	PI(38:4)	C47H83O13P	PIno(22:4n3/16:0)	PI(22:4n3/16:0)	PI(22:4/16:0)	887.130	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O	1-(10Z,13Z,16Z,19Z-Docosatetraenoyl)-2-palmitoyl-sn-glycero-3-phosphoinositol	PIno(38:4)	PIno(22:4/16:0)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09912;	;metacyc	Phosphatidylinositols;	;formula	C47H83O13P;	;pmid	20671299
chebi:96288				(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-2-[[methyl(5-pyrimidinylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C25H33N5O3/c1-17(2)6-7-20-8-22-24(28-11-20)33-23(14-29(5)13-21-9-26-16-27-10-21)18(3)12-30(25(22)32)19(4)15-31/h8-11,16-19,23,31H,12-15H2,1-5H3/t18-,19-,23-/m1/s1	C25H33N5O3	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC(C)C)O[C@@H]1CN(C)CC3=CN=CN=C3)[C@H](C)CO	451.562	KVTAKNNJYPDOHV-DNVFCKCGSA-N		chebi:35618		lincs	LSM-7667;	;formula	C25H33N5O3
chebi:68398				cholesta-1,4,22-trien-3-one		(22E)-cholesta-1,4,22-trien-3-one	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\CC(C)C	InChI=1S/C27H40O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8,13,15,17-19,22-25H,7,9-12,14,16H2,1-5H3/b8-6+/t19-,22+,23-,24+,25+,26+,27-/m1/s1	380.60590	AJWONNNXQUONDT-UAJHHUEASA-N	C27H40O		chebi:47788		pmid	21192715;	;formula	C27H40O;	;reaxys	21306701
chebi:93640				5-methoxy-3,6-diphenyl-1,2,4-triazine		YPJMIXQBDVYQRG-UHFFFAOYSA-N	263.295	C16H13N3O	COC1=C(N=NC(=N1)C2=CC=CC=C2)C3=CC=CC=C3	InChI=1S/C16H13N3O/c1-20-16-14(12-8-4-2-5-9-12)18-19-15(17-16)13-10-6-3-7-11-13/h2-11H,1H3		chebi:35618		lincs	LSM-4108;	;formula	C16H13N3O
chebi:34108				1-Nitrosonaphthalene		157.169	O=Nc1cccc2ccccc12	1-Nitrosonaphthalene	C10H7NO	InChI=1S/C10H7NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H	HXOPMUIUKYURIC-UHFFFAOYSA-N				cas	21711-65-9;	;kegg	C14788;	;formula	C10H7NO
chebi:17656		chebi:18689	chebi:45338	chebi:344		(R)-mandelic acid		(-)-alpha-hydroxyphenylacetic acid	(R)-alpha-hydroxybenzeneacetic acid	(R)-MANDELIC ACID	(2R)-2-hydroxy-2-phenylacetic acid	(R)-2-Hydroxy-2-phenylacetic acid	D-2-phenylglycolic acid	C8H8O3	IWYDHOAUDWTVEP-SSDOTTSWSA-N	O[C@@H](C(O)=O)c1ccccc1	(-)-mandelic acid	(R)-alpha-hydroxyphenylacetic acid	D-mandelic acid	D(-)-mandelic acid	(2R)-hydroxy(phenyl)acetic acid	(R)-Mandelic acid	152.14730	(-)-(R)-mandelic acid	(R)-Mandelsaeure	InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1		chebi:35825		beilstein	2691094;	;pdbechem	RMN;	;kegg	C01983;	;gmelin	69018;	;formula	C8H8O3;	;cas	611-71-2;	;reaxys	2691094;	;pmid	11196078;	;metacyc	CPD-121
chebi:29765				arsanebis(ylium)		75.92954	[As++][H]	hydridoarsenic(2+)	AsH	InChI=1S/AsH/h1H/q+2	[AsH](2+)	VPSJRUBCEQNPLX-UHFFFAOYSA-N	arsanebis(ylium)				formula	AsH
chebi:131489				N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+)		C20H22BrN3O2S	448.378	S(C=1C2=C(C=[NH+]C=C2)C=CC1)(=O)(=O)NCC[NH2+]CC=CC=3C=CC(Br)=CC3	5-[(2-{[3-(4-bromophenyl)prop-2-en-1-yl]azaniumyl}ethyl)sulfamoyl]isoquinolin-2-ium	InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/p+2	ZKZXNDJNWUTGDK-UHFFFAOYSA-P				formula	C20H22BrN3O2S
chebi:102583				(2S,3S,4R)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-1-ethylsulfonyl-4-(hydroxymethyl)-2-azetidinecarbonitrile		CCS(=O)(=O)N1[C@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C#CCC3CCCC3)CO	C21H26N2O3S	FMUUBOBUXMLTIS-HKBOAZHASA-N	InChI=1S/C21H26N2O3S/c1-2-27(25,26)23-19(14-22)21(20(23)15-24)18-12-10-17(11-13-18)9-5-8-16-6-3-4-7-16/h10-13,16,19-21,24H,2-4,6-8,15H2,1H3/t19-,20+,21+/m1/s1	386.510				lincs	LSM-13930;	;formula	C21H26N2O3S
chebi:121025				3-[[(2,4-dichlorophenyl)methylthio]methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione		CC(C)N1C(=NNC1=S)CSCC2=C(C=C(C=C2)Cl)Cl	HOVAMNOLUNEIKI-UHFFFAOYSA-N	InChI=1S/C13H15Cl2N3S2/c1-8(2)18-12(16-17-13(18)19)7-20-6-9-3-4-10(14)5-11(9)15/h3-5,8H,6-7H2,1-2H3,(H,17,19)	C13H15Cl2N3S2	348.317		chebi:23697		lincs	LSM-32468;	;formula	C13H15Cl2N3S2
chebi:73651				Ser-His		C9H14N4O4	S-H	L-seryl-L-histidine	L-Ser-L-His	SH	serylhistidine	N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O	InChI=1S/C9H14N4O4/c10-6(3-14)8(15)13-7(9(16)17)1-5-2-11-4-12-5/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17)/t6-,7-/m0/s1	YZMPDHTZJJCGEI-BQBZGAKWSA-N	242.23190		chebi:46761		hmdb	HMDB29041;	;reaxys	8701122;	;formula	C9H14N4O4
chebi:98924				1-(3-chlorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		WJKSFTDVZIMVMK-MCFFVMPBSA-N	InChI=1S/C24H31ClN4O4/c1-15-12-26-16(2)14-33-21-9-8-19(11-20(21)23(30)29(3)13-22(15)32-4)28-24(31)27-18-7-5-6-17(25)10-18/h5-11,15-16,22,26H,12-14H2,1-4H3,(H2,27,28,31)/t15-,16-,22+/m1/s1	474.981	C24H31ClN4O4	C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-10303;	;formula	C24H31ClN4O4
chebi:126549				(1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		CC(=O)N1CC2(CCN(CC2)C(=O)NC3=CC=CC=C3F)C4=C([C@@H]1CO)N(C5=C4C=CC(=C5)OC)C	C27H31FN4O4	ATPMKTNAYRSKDB-QHCPKHFHSA-N	494.559	InChI=1S/C27H31FN4O4/c1-17(34)32-16-27(10-12-31(13-11-27)26(35)29-21-7-5-4-6-20(21)28)24-19-9-8-18(36-3)14-22(19)30(2)25(24)23(32)15-33/h4-9,14,23,33H,10-13,15-16H2,1-3H3,(H,29,35)/t23-/m0/s1				lincs	LSM-38113;	;formula	C27H31FN4O4
chebi:92161				2-[5-[(5,7-dimethyl-1-oxo-2-thiazolo[3,2-a]benzimidazolylidene)methyl]-2-furanyl]benzoic acid		C23H16N2O4S	JFRYLPFKWKOMBZ-UHFFFAOYSA-N	CC1=CC(=C2C(=C1)N3C(=O)C(=CC4=CC=C(O4)C5=CC=CC=C5C(=O)O)SC3=N2)C	416.451	InChI=1S/C23H16N2O4S/c1-12-9-13(2)20-17(10-12)25-21(26)19(30-23(25)24-20)11-14-7-8-18(29-14)15-5-3-4-6-16(15)22(27)28/h3-11H,1-2H3,(H,27,28)				lincs	LSM-2185;	;formula	C23H16N2O4S
chebi:130023				[(1R)-7-methoxy-2-methyl-1'-(4-methylphenyl)sulfonyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		469.598	InChI=1S/C25H31N3O4S/c1-17-4-7-19(8-5-17)33(30,31)28-12-10-25(11-13-28)16-27(2)22(15-29)24-23(25)20-9-6-18(32-3)14-21(20)26-24/h4-9,14,22,26,29H,10-13,15-16H2,1-3H3/t22-/m0/s1	CC1=CC=C(C=C1)S(=O)(=O)N2CCC3(CC2)CN([C@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)C	C25H31N3O4S	IDTLSUBVBUIIPR-QFIPXVFZSA-N				lincs	LSM-41574;	;formula	C25H31N3O4S
chebi:61671				hydnocarpic acid		252.39230	C16H28O2	11-cyclopent-2-enyl-undecanoic acid	11-Cyclopent-2-enyl-undecansaeure	InChI=1S/C16H28O2/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-15/h9,12,15H,1-8,10-11,13-14H2,(H,17,18)	2-cyclopentene-1-undecanoic acid	11-(cyclopent-2-enyl)hendecanoic acid	11-Cp 11:0	OC(=O)CCCCCCCCCCC1CCC=C1	hydnocarpic acids	11-cyclopent-2-en-1-ylundecanoic acid	Hydnocarpsaeure	SRELFLQJDOTNLJ-UHFFFAOYSA-N	11-(2-Cyclopenten-1-yl)undecanoic acid		chebi:25413	chebi:23497	chebi:15904		lipid_maps_instance	LMFA01140023;	;reaxys	2051523;	;formula	C16H28O2;	;pmid	4799554	4736502	16748332
chebi:116361				2-[[[2-amino-1-(3-methoxypropyl)-3-pyrrolo[3,2-b]quinoxalinyl]-oxomethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester		CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=C(N(C4=NC5=CC=CC=C5N=C34)CCCOC)N	C26H29N5O4S	507.607	InChI=1S/C26H29N5O4S/c1-3-35-26(33)19-15-9-4-7-12-18(15)36-25(19)30-24(32)20-21-23(31(22(20)27)13-8-14-34-2)29-17-11-6-5-10-16(17)28-21/h5-6,10-11H,3-4,7-9,12-14,27H2,1-2H3,(H,30,32)	KNRRWJMZMCKYOX-UHFFFAOYSA-N				lincs	LSM-27815;	;formula	C26H29N5O4S
chebi:108056				4-[(2-methoxy-1-oxoethyl)amino]benzoic acid ethyl ester		IIKLPKRWADPDHJ-UHFFFAOYSA-N	C12H15NO4	InChI=1S/C12H15NO4/c1-3-17-12(15)9-4-6-10(7-5-9)13-11(14)8-16-2/h4-7H,3,8H2,1-2H3,(H,13,14)	CCOC(=O)C1=CC=C(C=C1)NC(=O)COC	237.252		chebi:48470		lincs	LSM-19433;	;formula	C12H15NO4
chebi:122851				2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[(4-methoxyanilino)-oxomethyl]amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		InChI=1S/C25H31N3O7/c1-32-10-9-26-23(30)13-18-12-20-19-11-16(5-8-21(19)35-24(20)22(14-29)34-18)28-25(31)27-15-3-6-17(33-2)7-4-15/h3-8,11,18,20,22,24,29H,9-10,12-14H2,1-2H3,(H,26,30)(H2,27,28,31)/t18-,20-,22-,24+/m1/s1	485.531	COCCNC(=O)C[C@H]1C[C@H]2[C@@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)OC	C25H31N3O7	DSSRCRDYJCNLRE-YWWGLXIYSA-N				lincs	LSM-34294;	;formula	C25H31N3O7
chebi:35363				carbohydrazide		carbohydrazides	56.024	CN2OR4	N(C(*)=O)(N(*)*)*				formula	CN2OR4
chebi:98529				N-[(1S,3R,4aR,9aS)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-pyridin-4-ylacetamide		C1CN(CC2=CC=CC=C21)C(=O)C[C@H]3C[C@H]4[C@@H]([C@@H](O3)CO)OC5=C4C=C(C=C5)NC(=O)CC6=CC=NC=C6	513.585	ZUSAVEKAEPAMKG-YWOMOVTDSA-N	C30H31N3O5	InChI=1S/C30H31N3O5/c34-18-27-30-25(15-23(37-27)16-29(36)33-12-9-20-3-1-2-4-21(20)17-33)24-14-22(5-6-26(24)38-30)32-28(35)13-19-7-10-31-11-8-19/h1-8,10-11,14,23,25,27,30,34H,9,12-13,15-18H2,(H,32,35)/t23-,25-,27+,30+/m1/s1				lincs	LSM-9908;	;formula	C30H31N3O5
chebi:81830				Pyrazoxyfen		Cc1nn(C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(Cl)cc1Cl	FKERUJTUOYLBKB-UHFFFAOYSA-N	403.25900	C20H16Cl2N2O3	InChI=1S/C20H16Cl2N2O3/c1-12-18(19(26)15-9-8-14(21)10-16(15)22)20(24(2)23-12)27-11-17(25)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3		chebi:22187		cas	71561-11-0;	;kegg	C18556;	;formula	C20H16Cl2N2O3
chebi:118104				2-[(2S,3S,6S)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-pyrimidinylmethyl)acetamide		C1=C[C@@H]([C@H](O[C@H]1CC(=O)NCC2=NC=NC=C2)CO)NS(=O)(=O)C3=CC=C(C=C3)F	C19H21FN4O5S	NDIHUDUSPABKLT-BPQIPLTHSA-N	436.459	InChI=1S/C19H21FN4O5S/c20-13-1-4-16(5-2-13)30(27,28)24-17-6-3-15(29-18(17)11-25)9-19(26)22-10-14-7-8-21-12-23-14/h1-8,12,15,17-18,24-25H,9-11H2,(H,22,26)/t15-,17+,18-/m1/s1		chebi:35358		lincs	LSM-29553;	;formula	C19H21FN4O5S
chebi:129806				[(1S,2aR,8bR)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(3-pyridinyl)methanone		C18H19N3O2	InChI=1S/C18H19N3O2/c1-20-10-15-17(13-6-2-3-7-14(13)20)16(11-22)21(15)18(23)12-5-4-8-19-9-12/h2-9,15-17,22H,10-11H2,1H3/t15-,16+,17+/m0/s1	CN1C[C@H]2[C@H]([C@H](N2C(=O)C3=CN=CC=C3)CO)C4=CC=CC=C41	309.363	HMHJMYVNXCTXRA-GVDBMIGSSA-N				lincs	LSM-41357;	;formula	C18H19N3O2
chebi:31862				Monatepil maleate		Monatepil maleate	C28H30FN3OS.C4H4O4				cas	132046-06-1;	;kegg	D01171;	;formula	C28H30FN3OS.C4H4O4
chebi:69406				(S)-methyl 4-(6-benzyl-4-oxo-4H-pyran-3-carboxamido)-2-methyl-4-oxobutanoate		C19H19NO6	357.35730	COC(=O)[C@@H](C)CC(=O)NC(=O)c1coc(Cc2ccccc2)cc1=O	XUGXERDQTCXIBU-LBPRGKRZSA-N	InChI=1S/C19H19NO6/c1-12(19(24)25-2)8-17(22)20-18(23)15-11-26-14(10-16(15)21)9-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H,20,22,23)/t12-/m0/s1		chebi:131906		pmid	21854017;	;formula	C19H19NO6
chebi:26120				phytofluene		542.92028	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C	InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3	OVSVTCFNLSGAMM-UHFFFAOYSA-N	C40H62	2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene				beilstein	1730153;	;formula	C40H62
chebi:113938				(2R)-2-[(4R,5R)-8-(3-methoxyprop-1-ynyl)-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-2-yl]-1-propanol		InChI=1S/C19H28N2O5S/c1-14-12-21(15(2)13-22)27(23,24)19-8-7-16(6-5-9-25-4)10-17(19)26-18(14)11-20-3/h7-8,10,14-15,18,20,22H,9,11-13H2,1-4H3/t14-,15-,18+/m1/s1	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCOC)O[C@H]1CNC)[C@H](C)CO	C19H28N2O5S	LUVAADAAXLMVKF-RKVPGOIHSA-N	396.503		chebi:35618		lincs	LSM-25370;	;formula	C19H28N2O5S
chebi:94600				(2R)-2-amino-3-(3,7,11-trimethyldodeca-2,6,10-trienylthio)propanoic acid methyl ester		C19H33NO2S	SIEHZFPZQUNSAS-SFHVURJKSA-N	InChI=1S/C19H33NO2S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-23-14-18(20)19(21)22-5/h8,10,12,18H,6-7,9,11,13-14,20H2,1-5H3/t18-/m0/s1	339.538	CC(=CCCC(=CCCC(=CCSC[C@@H](C(=O)OC)N)C)C)C				lincs	LSM-5511;	;formula	C19H33NO2S
chebi:17083		chebi:11511	chebi:1003	chebi:19456		2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol		InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)	195.17870	2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine	C7H9N5O2	Nc1nc(O)c2N=C(CO)CNc2n1	2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol	CQQNNQTXUGLUEV-UHFFFAOYSA-N				pdbechem	PH2;	;kegg	C01300;	;knapsack	C00007501;	;formula	C7H9N5O2
chebi:3063				Berbamine		C37H40N2O6	COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O)cc4	608.725	Berbamine	DFOCUWZXJBAUSQ-URLMMPGGSA-N	InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1				cas	478-61-5;	;kegg	C09357;	;knapsack	C00001817;	;formula	C37H40N2O6
chebi:53733				remazole orange-3R(2-)		INOIOAWTVPHTCJ-GHVJWSGMSA-L	C20H17N3O11S3	571.55700	6-acetamido-4-hydroxy-3-[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2-sulfonate	InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33)/p-2/b23-22+	CC(=O)Nc1ccc2cc(c(\\N=N\\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c2c1)S([O-])(=O)=O		chebi:33554		formula	C20H17N3O11S3
chebi:128523				1-[(3aR,4R,9bS)-8-[2-(3-fluorophenyl)ethynyl]-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-1-propanone		InChI=1S/C24H25FN2O2/c1-3-23(29)27-12-11-19-22(15-28)26(2)21-10-9-17(14-20(21)24(19)27)8-7-16-5-4-6-18(25)13-16/h4-6,9-10,13-14,19,22,24,28H,3,11-12,15H2,1-2H3/t19-,22-,24-/m0/s1	C24H25FN2O2	RNDVKKCVXISTNQ-APTRMMRNSA-N	CCC(=O)N1CC[C@@H]2[C@H]1C3=C(C=CC(=C3)C#CC4=CC(=CC=C4)F)N([C@H]2CO)C	392.467				lincs	LSM-40077;	;formula	C24H25FN2O2
chebi:132952				oxalate		ethanedioic acid anions	oxalate anion	oxalic acid anion	oxalic acid anions	ethanedioic acid anion	oxalate anions	oxalates		chebi:35693		formula	
chebi:95238				(6R,7R)-3-[(4-carbamoyl-1-pyridin-1-iumyl)methyl]-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		C20H19N4O5S2	459.522	FMZXNVLFJHCSAF-DNVCBOLYSA-O	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)O)C[N+]4=CC=C(C=C4)C(=O)N	InChI=1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/p+1/t15-,19-/m1/s1		chebi:23066		lincs	LSM-6554;	;formula	C20H19N4O5S2
chebi:87813				alpha-D-Galp-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp		QPKAZCFBRHBGTK-NBOBWHJFSA-N	Gala1-3Galb1-3GlcNAcb1-2Mana	alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose	alpha-D-Gal-(1->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man	Galalpha1-3Galbeta1-3GlcNAcbeta1-2Manalpha	C26H45NO21	alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranose	707.631	InChI=1S/C26H45NO21/c1-6(32)27-11-20(14(35)9(4-30)43-24(11)48-22-17(38)13(34)7(2-28)42-23(22)41)46-26-19(40)21(15(36)10(5-31)45-26)47-25-18(39)16(37)12(33)8(3-29)44-25/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14-,15+,16+,17+,18-,19-,20-,21+,22+,23+,24+,25-,26+/m1/s1	[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(C)=O)O				pmid	25568069;	;formula	C26H45NO21
chebi:116774				2-amino-6-[4-(6-chloro-2-pyridinyl)-1-piperazinyl]pyridine-3,5-dicarbonitrile		C16H14ClN7	InChI=1S/C16H14ClN7/c17-13-2-1-3-14(21-13)23-4-6-24(7-5-23)16-12(10-19)8-11(9-18)15(20)22-16/h1-3,8H,4-7H2,(H2,20,22)	LUXHROLGPZZXIX-UHFFFAOYSA-N	C1CN(CCN1C2=NC(=CC=C2)Cl)C3=NC(=C(C=C3C#N)C#N)N	339.783				lincs	LSM-28226;	;formula	C16H14ClN7
chebi:109057				2-[[4-cyano-3-[(2-methoxy-2-oxoethyl)thio]-5-isothiazolyl]thio]acetic acid ethenyl ester		InChI=1S/C11H10N2O4S3/c1-3-17-9(15)6-19-11-7(4-12)10(13-20-11)18-5-8(14)16-2/h3H,1,5-6H2,2H3	C11H10N2O4S3	COC(=O)CSC1=NSC(=C1C#N)SCC(=O)OC=C	LPYPBNDLZWQTLT-UHFFFAOYSA-N	330.407		chebi:35683		lincs	LSM-20455;	;formula	C11H10N2O4S3
chebi:75652				procyanidin B2 3-O-gallate		InChI=1S/C37H30O16/c38-16-9-23(44)29-28(10-16)51-34(14-2-4-19(40)22(43)6-14)36(53-37(50)15-7-25(46)32(49)26(47)8-15)31(29)30-24(45)12-20(41)17-11-27(48)33(52-35(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,27,31,33-34,36,38-49H,11H2/t27-,31-,33-,34-,36-/m1/s1	O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1	C37H30O16	(2R,2'R,3R,3'R,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3',5,5',7,7'-pentahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3-yl 3,4,5-trihydroxybenzoate	(-)-epicatechin-(4beta->8)-(-)-epicatechin-3-O-gallate	730.62450	BXWABJPTCUDBMM-QOCBQNCISA-N		chebi:37576		pmid	17226517;	;formula	C37H30O16;	;reaxys	4903058
chebi:127348				4-[4-[(2R,3R)-1-acetyl-6-[cyclopropyl(oxo)methyl]-2-(hydroxymethyl)-1,6-diazaspiro[3.3]heptan-3-yl]phenyl]benzonitrile		InChI=1S/C25H25N3O3/c1-16(30)28-22(13-29)23(25(28)14-27(15-25)24(31)21-10-11-21)20-8-6-19(7-9-20)18-4-2-17(12-26)3-5-18/h2-9,21-23,29H,10-11,13-15H2,1H3/t22-,23+/m0/s1	CC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3CC3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N)CO	QRUIMFSAEGDYOH-XZOQPEGZSA-N	415.485	C25H25N3O3		chebi:18379		lincs	LSM-38906;	;formula	C25H25N3O3
chebi:114889				4-(9-acridinylamino)-1,5-dimethyl-2-phenyl-3-pyrazolone		InChI=1S/C24H20N4O/c1-16-22(24(29)28(27(16)2)17-10-4-3-5-11-17)26-23-18-12-6-8-14-20(18)25-21-15-9-7-13-19(21)23/h3-15H,1-2H3,(H,25,26)	VNNJMJFCBTYYKX-UHFFFAOYSA-N	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC3=C4C=CC=CC4=NC5=CC=CC=C53	380.443	C24H20N4O				lincs	LSM-26351;	;formula	C24H20N4O
chebi:119421				LSM-30870		454.560	SVRUDDLQEWNAQN-XLNZFTOWSA-N	C26H34N2O5	CCOC(=O)N(C)C[C@@H]1[C@H](CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO1)[C@H](C)CO)C	InChI=1S/C26H34N2O5/c1-5-32-26(31)27(4)15-24-18(2)14-28(19(3)16-29)25(30)23-13-9-8-12-22(23)21-11-7-6-10-20(21)17-33-24/h6-13,18-19,24,29H,5,14-17H2,1-4H3/t18-,19+,24+/m0/s1				lincs	LSM-30870;	;formula	C26H34N2O5
chebi:97465				3-(4-fluorophenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R,3R)-3-methoxy-2-methyl-4-[methyl(oxan-4-ylmethyl)amino]butyl]urea		C23H38FN3O4	IUSZJOKEOVUDOA-FGSXEWAUSA-N	InChI=1S/C23H38FN3O4/c1-17(22(30-4)15-26(3)14-19-9-11-31-12-10-19)13-27(18(2)16-28)23(29)25-21-7-5-20(24)6-8-21/h5-8,17-19,22,28H,9-16H2,1-4H3,(H,25,29)/t17-,18+,22+/m1/s1	C[C@H](CN([C@@H](C)CO)C(=O)NC1=CC=C(C=C1)F)[C@H](CN(C)CC2CCOCC2)OC	439.565				lincs	LSM-8844;	;formula	C23H38FN3O4
chebi:102411				1-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-cyclopentylurea		457.563	GFIPGJIGSRXJBU-YWWGLXIYSA-N	InChI=1S/C25H35N3O5/c29-15-22-24-20(13-18(32-22)14-23(30)28-10-4-1-5-11-28)19-12-17(8-9-21(19)33-24)27-25(31)26-16-6-2-3-7-16/h8-9,12,16,18,20,22,24,29H,1-7,10-11,13-15H2,(H2,26,27,31)/t18-,20-,22-,24+/m1/s1	C25H35N3O5	C1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5CCCC5				lincs	LSM-13762;	;formula	C25H35N3O5
chebi:34689				Dichlorophen		C13H10Cl2O2	Dichlorophen	Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O	2,2'-Methylenebis(4-chlorophenol)	MDNWOSOZYLHTCG-UHFFFAOYSA-N	InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2	269.124				cas	97-23-4;	;lincs	LSM-25663;	;kegg	C14292;	;formula	C13H10Cl2O2
chebi:117104				1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[5-(trifluoromethyl)-1-benzotriazolyl]-1-piperidinyl]ethanone		CC1CC2=CC=CC=C2N1C(=O)CN3CCC(CC3)N4C5=C(C=C(C=C5)C(F)(F)F)N=N4	InChI=1S/C23H24F3N5O/c1-15-12-16-4-2-3-5-20(16)30(15)22(32)14-29-10-8-18(9-11-29)31-21-7-6-17(23(24,25)26)13-19(21)27-28-31/h2-7,13,15,18H,8-12,14H2,1H3	C23H24F3N5O	GCPQPOUIAUKDFC-UHFFFAOYSA-N	443.466				lincs	LSM-28551;	;formula	C23H24F3N5O
chebi:33210				dimercury diacetate		dimercury di(acetate)	CC(=O)O[Hg][Hg]OC(C)=O	dimercury diacetate	bis(acetyloxy)dimercury	LTLCGIKWGSDBMN-UHFFFAOYSA-L	C4H6Hg2O4	519.26804	mercurous acetate	InChI=1S/2C2H4O2.2Hg/c2*1-2(3)4;;/h2*1H3,(H,3,4);;/q;;2*+1/p-2				cas	631-60-7;	;gmelin	218182	119956;	;formula	C4H6Hg2O4
chebi:118860				N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide		InChI=1S/C19H28N4O4S/c24-13-16-15(21-17(25)6-10-23-8-2-1-3-9-23)5-4-14(27-16)12-18(26)22-19-20-7-11-28-19/h4-5,7,11,14-16,24H,1-3,6,8-10,12-13H2,(H,21,25)(H,20,22,26)/t14-,15-,16+/m0/s1	C19H28N4O4S	DDEXDZVSNNOFMF-HRCADAONSA-N	C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3	408.517				lincs	LSM-30309;	;formula	C19H28N4O4S
chebi:112661				LSM-24071		InChI=1S/C15H17N5O2/c1-21-11-4-3-10(7-12(11)22-2)5-6-16-14-13-15(18-8-17-13)20-9-19-14/h3-4,7-9H,5-6H2,1-2H3,(H2,16,17,18,19,20)/p+1	COC1=C(C=C(C=C1)CCNC2=[NH+]C=NC3=C2NC=N3)OC	300.336	LIUUGIOJOWHONS-UHFFFAOYSA-O	C15H18N5O2		chebi:35666		lincs	LSM-24071;	;formula	C15H18N5O2
chebi:67139				(2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinate(2-)		(4S)-4-hydroxy-2,3,4,5-tetrahydro-(2S)-dipicolinate	InChI=1S/C7H9NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)/p-2/t3-,4-/m0/s1	C7H7NO5	(4S)-4-hydroxy-2,3,4,5-tetrahydro-(2S)-dipicolinate(2-)	185.13420	DVTPRYHENFBCII-IMJSIDKUSA-L	O[C@H]1C[C@H](N=C(C1)C([O-])=O)C([O-])=O	(2S,4S)-4-hydroxy-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate		chebi:28965		metacyc	CPD-14443;	;formula	C7H7NO5
chebi:70887				N-nonadecadienoyl-15-methylhexadecasphing-4-enine-1-phosphocholine		CC(C)CCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O	15-methyl-N-nonadecadienoylhexadecasphing-4-enine-1-phosphocholine	C41H79N2O6P		chebi:70775		formula	C41H79N2O6P
chebi:130723				N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methyl-3-indolyl)acetamide		C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)O[C@H]1CN(C)C(=O)NC(C)C)[C@H](C)CO	C32H43N5O5	PXCLLIDWELYOMM-KERYWQKISA-N	577.716	InChI=1S/C32H43N5O5/c1-20(2)33-32(41)36(6)18-29-21(3)16-37(22(4)19-38)31(40)15-23-13-25(11-12-28(23)42-29)34-30(39)14-24-17-35(5)27-10-8-7-9-26(24)27/h7-13,17,20-22,29,38H,14-16,18-19H2,1-6H3,(H,33,41)(H,34,39)/t21-,22+,29-/m0/s1				lincs	LSM-42272;	;formula	C32H43N5O5
chebi:130524				[(1R)-7-methoxy-1'-(phenylmethyl)-1-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		391.507	BJBAHXXDKKGDHN-NRFANRHFSA-N	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](NCC34CCN(CC4)CC5=CC=CC=C5)CO	InChI=1S/C24H29N3O2/c1-29-18-7-8-19-20(13-18)26-23-21(15-28)25-16-24(22(19)23)9-11-27(12-10-24)14-17-5-3-2-4-6-17/h2-8,13,21,25-26,28H,9-12,14-16H2,1H3/t21-/m0/s1	C24H29N3O2				lincs	LSM-42073;	;formula	C24H29N3O2
chebi:123206				4-sulfanylidene-1,6,7,8,9,10-hexahydropyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile		C1CCC2=C(C3=C(N2CC1)C(=S)N=CN3)C#N	244.317	InChI=1S/C12H12N4S/c13-6-8-9-4-2-1-3-5-16(9)11-10(8)14-7-15-12(11)17/h7H,1-5H2,(H,14,15,17)	UFOBHGWLEPTLSI-UHFFFAOYSA-N	C12H12N4S				lincs	LSM-34648;	;formula	C12H12N4S
chebi:76118				(2S,3S)-cis-fertaric acid		InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21)/b5-3-/t11-,12-/m0/s1	(2S,3S)-2-hydroxy-3-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid	XIWXUSFCUBAMFH-OPUZMVJGSA-N	COc1cc(\\C=C/C(=O)O[C@@H]([C@H](O)C(O)=O)C(O)=O)ccc1O	C14H14O9	326.25560		chebi:91032		formula	C14H14O9
chebi:62209				CoA-disulfide(8-)		coenzyme A disulfide(8-)	CoA-disulfide octaanion	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	CoA disulfide(8-)	InChI=1S/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/p-8/t21-,22-,27-,28-,29-,30-,31+,32+,39-,40-/m1/s1	CoA-disulfide	YAISMNQCMHVVLO-ODFVJXNFSA-F	coenzyme A disulfide	C42H62N14O32P6S2	1524.98900	coenzyme A disulfide octaanion				formula	C42H62N14O32P6S2
chebi:69428				cordysinin D		GKXWQOGSNJJLKJ-QMMMGPOBSA-N	212.24720	C[C@H](O)c1nccc2c3ccccc3[nH]c12	C13H12N2O	(1S)-1-(9H-beta-carbolin-1-yl)ethanol	InChI=1S/C13H12N2O/c1-8(16)12-13-10(6-7-14-12)9-4-2-3-5-11(9)15-13/h2-8,15-16H,1H3/t8-/m0/s1		chebi:35681		reaxys	21902659;	;formula	C13H12N2O;	;pmid	21848266
chebi:124976				1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-(pyridin-4-ylmethyl)-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]-2-pyridin-4-ylethanone		CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)C(=O)CC5=CC=NC=C5)CC6=CC=NC=C6)CO	C31H35N5O3	BTLNYNFZCBPODF-MHZLTWQESA-N	InChI=1S/C31H35N5O3/c1-34-26-18-24(39-2)3-4-25(26)29-30(34)27(20-37)36(19-23-7-13-33-14-8-23)21-31(29)9-15-35(16-10-31)28(38)17-22-5-11-32-12-6-22/h3-8,11-14,18,27,37H,9-10,15-17,19-21H2,1-2H3/t27-/m0/s1	525.642				lincs	LSM-36436;	;formula	C31H35N5O3
chebi:121182				[(3-methyl-1-phenyl-4-pyrazolyl)methylideneamino]thiourea		IOQKMWJDBWFNJL-UHFFFAOYSA-N	259.332	CC1=NN(C=C1C=NNC(=S)N)C2=CC=CC=C2	C12H13N5S	InChI=1S/C12H13N5S/c1-9-10(7-14-15-12(13)18)8-17(16-9)11-5-3-2-4-6-11/h2-8H,1H3,(H3,13,15,18)				lincs	LSM-32625;	;formula	C12H13N5S
chebi:103592				1-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		577.757	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C	HPPNONYMLIWSNI-NBCVKUGOSA-N	C30H51N5O6	InChI=1S/C30H51N5O6/c1-19(2)31-29(38)33-24-12-13-26-25(15-24)28(37)35(22(6)18-36)16-21(5)27(17-34(8)30(39)32-20(3)4)40-14-10-9-11-23(7)41-26/h12-13,15,19-23,27,36H,9-11,14,16-18H2,1-8H3,(H,32,39)(H2,31,33,38)/t21-,22+,23-,27+/m0/s1		chebi:24995		lincs	LSM-14936;	;formula	C30H51N5O6
chebi:77284				1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphate(2-)		1-O-(1Z-alkenyl)-2-acyl-sn-glycero-3-phosphate	[O-]P([O-])(=O)OC[C@@H](CO\\C=C/[*])OC([*])=O	1-O-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphate(2-)	C6H7O7PR2		chebi:73327	chebi:78183		formula	C6H7O7PR2
chebi:120000				5-(methoxymethyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one		COCC1=CC(=O)N2C(=N1)C=C(N2)C3=CC=CC=C3	255.272	InChI=1S/C14H13N3O2/c1-19-9-11-7-14(18)17-13(15-11)8-12(16-17)10-5-3-2-4-6-10/h2-8,16H,9H2,1H3	C14H13N3O2	DHYNTRGBWICSKP-UHFFFAOYSA-N				lincs	LSM-31443;	;formula	C14H13N3O2
chebi:92038				2-(2-methylphenoxy)-1-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl]ethanone		VAIMDXGIRALYIF-UHFFFAOYSA-N	CC1=CC=CC=C1OCC(=O)N2CCN(CC2)C3=C4C5=C(CCCC5)SC4=NC(=N3)C	C24H28N4O2S	436.572	InChI=1S/C24H28N4O2S/c1-16-7-3-5-9-19(16)30-15-21(29)27-11-13-28(14-12-27)23-22-18-8-4-6-10-20(18)31-24(22)26-17(2)25-23/h3,5,7,9H,4,6,8,10-15H2,1-2H3				lincs	LSM-2018;	;formula	C24H28N4O2S
chebi:10103				zaluzanin C		Zaluzanin C	C15H18O3	InChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14,16H,1-6H2/t10-,11-,12-,13-,14-/m0/s1	3beta-hydroxy-4(15),10(14),11(13)-guaiatrien-12,6-olide	246.30160	XFVLNEYIZGZDHP-PEDHHIEDSA-N	(3aS,6aR,8S,9aR,9bS)-8-hydroxy-3,6,9-trimethylidenedecahydroazuleno[4,5-b]furan-2(3H)-one	[H][C@@]12C[C@H](O)C(=C)[C@]1([H])[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C		chebi:37581	chebi:35681	chebi:37667		kegg	C09606;	;formula	C15H18O3;	;cas	16838-87-2;	;pmid	20353005	6383382	10834299;	;knapsack	C00003397;	;reaxys	4696078
chebi:126621				N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-(4-morpholinyl)acetamide		PTHHJXYLCZQWJA-LNLFQRSKSA-N	InChI=1S/C19H27N3O4/c1-14(24)22-16(11-20-18(25)12-21-7-9-26-10-8-21)19(17(22)13-23)15-5-3-2-4-6-15/h2-6,16-17,19,23H,7-13H2,1H3,(H,20,25)/t16-,17-,19-/m0/s1	CC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CNC(=O)CN3CCOCC3	C19H27N3O4	361.436		chebi:22475		lincs	LSM-38184;	;formula	C19H27N3O4
chebi:103789				1-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea		598.750	InChI=1S/C33H47FN4O5/c1-22-18-38(23(2)21-39)32(40)29-17-28(36-33(41)35-27-12-10-26(34)11-13-27)14-15-30(29)43-24(3)7-5-6-16-42-31(22)20-37(4)19-25-8-9-25/h10-15,17,22-25,31,39H,5-9,16,18-21H2,1-4H3,(H2,35,36,41)/t22-,23+,24-,31+/m1/s1	STYUMYTXFXXJJW-WDCHQWTNSA-N	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4CC4	C33H47FN4O5		chebi:24995		lincs	LSM-15133;	;formula	C33H47FN4O5
chebi:94220				2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetic acid (phenylmethyl) ester		397.426	C16H15NO7S2	InChI=1S/C16H15NO7S2/c1-26(22,23)13-7-8-15(14(9-13)17(19)20)25(21)11-16(18)24-10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3	HOPVGZYLIFZCOP-UHFFFAOYSA-N	CS(=O)(=O)C1=CC(=C(C=C1)S(=O)CC(=O)OCC2=CC=CC=C2)[N+](=O)[O-]		chebi:33308		lincs	LSM-4843;	;formula	C16H15NO7S2
chebi:131859				oxo-ETE anion		oxoicosatetraenoate	oxoicosatetraenoates	oxoeicosatetraenoate	oxoeicosatetraenoates	oxo-ETE anions		chebi:59836	chebi:62937		formula	
chebi:583				1-Acetylaspidoalbidine		CC(=O)N1[C@@H]2CC[C@]34CCO[C@@]33N(CC[C@@]23c2ccccc12)CCC4	InChI=1S/C21H26N2O2/c1-15(24)23-17-6-3-2-5-16(17)20-10-13-22-12-4-8-19(9-7-18(20)23)11-14-25-21(19,20)22/h2-3,5-6,18H,4,7-14H2,1H3/t18-,19-,20-,21+/m1/s1	1-Acetylaspidoalbidine	C21H26N2O2	338.444	APHMCINPFLAAQH-NCYKPQTJSA-N				cas	56197-21-8;	;kegg	C09019;	;knapsack	C00001673;	;formula	C21H26N2O2
chebi:17797		chebi:21083	chebi:13013	chebi:15048	chebi:4238		aldehydo-D-ribose 5-phosphate		D-ribose 5-(dihydrogen phosphate)	D-Ribose 5-phosphate	C5H11O8P	InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1	PPQRONHOSHZGFQ-LMVFSUKVSA-N	Ribose 5-phosphate	230.10980	5-O-phosphono-D-ribose	O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)C=O				wikipedia	D-ribose_5-phosphate;	;beilstein	1728061;	;kegg	C00117;	;formula	C5H11O8P;	;cas	62746-84-3	4151-19-3	4300-28-1;	;drugbank	DB02053;	;reaxys	1728061;	;metacyc	RIBOSE-5P
chebi:90416				pyronin Y cation		pyronin G(1+)	pyronin G cation	MTENKDNBVMPHAS-UHFFFAOYSA-N	InChI=1S/C17H19N2O/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14/h5-11H,1-4H3/q+1	6-(dimethylamino)-N,N-dimethyl-3H-xanthen-3-iminium	pyronin Y(1+)	267.346	C17H19N2O	C1=CC2=C(OC=3C(C=CC(C3)=[N+](C)C)=C2)C=C1N(C)C				reaxys	1389025;	;formula	C17H19N2O
chebi:130636				(4R,7R)-4-[(4-methoxyphenyl)methyl]-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one		C23H26N4O3	InChI=1S/C23H26N4O3/c1-29-21-9-7-17(8-10-21)13-19-11-12-27-14-20(25-26-27)15-30-16-22(24-23(19)28)18-5-3-2-4-6-18/h2-10,14,19,22H,11-13,15-16H2,1H3,(H,24,28)/t19-,22-/m0/s1	COC1=CC=C(C=C1)C[C@@H]2CCN3C=C(COC[C@H](NC2=O)C4=CC=CC=C4)N=N3	ULAPSIWOROLXDY-UGKGYDQZSA-N	406.478		chebi:24995		lincs	LSM-42185;	;formula	C23H26N4O3
chebi:29880				dioxidobromine(1+)		111.90280	BrO2(+)	BrO2	dioxidobromine(1+)	O=[Br+]=O	InChI=1S/BrO2/c2-1-3/q+1	[BrO2](+)	HDMPCWSTIFORDG-UHFFFAOYSA-N				formula	BrO2
chebi:107920				2-amino-4-[5-methyl-2-(methylthio)-3-thiophenyl]-5-oxo-1-(3-pyridinyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile		PVRHEORPXRBKLG-UHFFFAOYSA-N	408.543	C21H20N4OS2	CC1=CC(=C(S1)SC)C2C(=C(N(C3=C2C(=O)CCC3)C4=CN=CC=C4)N)C#N	InChI=1S/C21H20N4OS2/c1-12-9-14(21(27-2)28-12)18-15(10-22)20(23)25(13-5-4-8-24-11-13)16-6-3-7-17(26)19(16)18/h4-5,8-9,11,18H,3,6-7,23H2,1-2H3		chebi:35683		lincs	LSM-19297;	;formula	C21H20N4OS2
chebi:39377				(Z)-flucycloxuron		C25H20ClF2N3O3	Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(CO\\N=C(\\C2CC2)c2ccc(Cl)cc2)cc1	InChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/b31-23-	N-({4-[({[(1Z)-(4-chlorophenyl)(cyclopropyl)methylene]amino}oxy)methyl]phenyl}carbamoyl)-2,6-difluorobenzamide	PCKNFPQPGUWFHO-SXBRIOAWSA-N	483.89423		chebi:39375		formula	C25H20ClF2N3O3
chebi:97421				LSM-8800		C1CCN(CC1)C(=O)[C@@H]2[C@H]([C@@H]3CN4C(=CC=C(C4=O)C5=CC=CC=C5F)[C@H]2N3C(=O)C6CCC6)CO	493.571	InChI=1S/C28H32FN3O4/c29-21-10-3-2-9-18(21)19-11-12-22-25-24(28(36)30-13-4-1-5-14-30)20(16-33)23(15-31(22)27(19)35)32(25)26(34)17-7-6-8-17/h2-3,9-12,17,20,23-25,33H,1,4-8,13-16H2/t20-,23-,24+,25+/m0/s1	C28H32FN3O4	FMCRALLOZMCEMF-MNPDLOSFSA-N				lincs	LSM-8800;	;formula	C28H32FN3O4
chebi:79479				17beta-(Acetylthio)estra-1,3,5(10)-trien-3-ol acetate		InChI=1S/C22H28O3S/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h5,7,12,18-21H,4,6,8-11H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1	CC(=O)Oc1ccc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2c1)SC(C)=O	372.52100	RVOGPLZAOZWWPL-AANPDWTMSA-N	C22H28O3S				kegg	C14955;	;formula	C22H28O3S
chebi:96432				3-(4-fluorophenyl)-1-[[(4R,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-8-(2-methylphenyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		InChI=1S/C29H34FN3O5S/c1-19-7-5-6-8-25(19)22-9-14-28-26(15-22)38-27(20(2)16-33(21(3)18-34)39(28,36)37)17-32(4)29(35)31-24-12-10-23(30)11-13-24/h5-15,20-21,27,34H,16-18H2,1-4H3,(H,31,35)/t20-,21+,27+/m1/s1	RIEPFGYATXCXRE-BUEREQSYSA-N	C29H34FN3O5S	555.663	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC=C3C)O[C@H]1CN(C)C(=O)NC4=CC=C(C=C4)F)[C@@H](C)CO				lincs	LSM-7811;	;formula	C29H34FN3O5S
chebi:36190		chebi:5670	chebi:34783		hepoxilin A3		Hepoxilin A3	8-hydroxy-11(S),12(S)-epoxy-eicosa- 5Z,9E,14Z-trienoic acid	(5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyeicosa-5,9,14-trienoic acid	C20H32O4	8-hydroxy-10-(3-(2-octenyl)oxiranyl)-5,9-decadienoic acid	HXA3	8-hydroxy-11S,12S-epoxy-5Z,14Z,9E-eicosatrienoic acid	8-Hydroxy-11,12-epoxyeicosa-5,9,14-trienoic acid	Hepoxilin A	336.46568	(5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic acid	SGTUOBURCVMACZ-SEVPPISGSA-N	[H][C@@]1(C\\C=C/CCCCC)O[C@@]1([H])\\C=C\\C(O)C\\C=C/CCCC(O)=O	InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6-,16-15+/t17?,18-,19-/m0/s1	HxA3	8-EH-2	(5Z,9E)-8-hydroxy-10-{(2S,3S)-3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,9-dienoic acid		chebi:61498	chebi:24654	chebi:15904	chebi:36200		kegg	C14808;	;formula	C20H32O4;	;lipid_maps_instance	LMFA03090005;	;cas	85589-24-8	94161-11-2;	;pmid	15123652	10644052	10100848	8573089;	;reaxys	21024403
chebi:109092				2-[(5,6-dimethyl-4-thieno[2,3-d]pyrimidinyl)amino]-1-(4-nitrophenyl)ethanol		AXWSXUZKVHSKRB-UHFFFAOYSA-N	344.390	CC1=C(SC2=NC=NC(=C12)NCC(C3=CC=C(C=C3)[N+](=O)[O-])O)C	InChI=1S/C16H16N4O3S/c1-9-10(2)24-16-14(9)15(18-8-19-16)17-7-13(21)11-3-5-12(6-4-11)20(22)23/h3-6,8,13,21H,7H2,1-2H3,(H,17,18,19)	C16H16N4O3S				lincs	LSM-20490;	;formula	C16H16N4O3S
chebi:111644				1-[[(2R,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		InChI=1S/C26H33F3N4O4/c1-16-13-33(17(2)15-34)24(35)20-7-6-8-21(31(3)4)23(20)37-22(16)14-32(5)25(36)30-19-11-9-18(10-12-19)26(27,28)29/h6-12,16-17,22,34H,13-15H2,1-5H3,(H,30,36)/t16-,17+,22+/m1/s1	UASMVRRVZNRGSL-JLHGSKIFSA-N	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO	522.561	C26H33F3N4O4				lincs	LSM-23058;	;formula	C26H33F3N4O4
chebi:16987		chebi:19295	chebi:11409		1-piperideine-6-carboxylate		C6H8NO2	[O-]C(=O)C1CCCC=N1	2,3,4,5-tetrahydropyridine-2-carboxylate	delta-1-Piperideine-6-carboxylate	InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1	126.13326	CSDPVAKVEWETFG-UHFFFAOYSA-M		chebi:35757		formula	C6H8NO2
chebi:120788				7-(diethylamino)-2-oxo-1-benzopyran-3-carbonitrile		C14H14N2O2	CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C#N	LOUYEVRVQGFIFB-UHFFFAOYSA-N	InChI=1S/C14H14N2O2/c1-3-16(4-2)12-6-5-10-7-11(9-15)14(17)18-13(10)8-12/h5-8H,3-4H2,1-2H3	242.274				lincs	LSM-32230;	;formula	C14H14N2O2
chebi:92759				1-(3,4-dihydroxyphenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone		XQMYTQQHXORADL-UHFFFAOYSA-N	381.450	C20H19N3O3S	CC1=CC=C(C=C1)C2=NN=C(N2CC=C)SCC(=O)C3=CC(=C(C=C3)O)O	InChI=1S/C20H19N3O3S/c1-3-10-23-19(14-6-4-13(2)5-7-14)21-22-20(23)27-12-18(26)15-8-9-16(24)17(25)11-15/h3-9,11,24-25H,1,10,12H2,2H3		chebi:76224		lincs	LSM-2955;	;formula	C20H19N3O3S
chebi:55358				(R)-piperazine-2-carboxylate		[O-]C(=O)[C@H]1CNCCN1	(2R)-piperazine-2-carboxylate	129.13720	InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/p-1/t4-/m1/s1	JSSXHAMIXJGYCS-SCSAIBSYSA-M	C5H9N2O2		chebi:29067		formula	C5H9N2O2
chebi:99036				LSM-10415		InChI=1S/C23H29N5O3/c29-12-17-18-11-28-19(7-6-16(23(28)31)15-9-24-13-25-10-15)21(27-18)20(17)22(30)26-8-14-4-2-1-3-5-14/h6-7,9-10,13-14,17-18,20-21,27,29H,1-5,8,11-12H2,(H,26,30)/t17-,18-,20+,21+/m1/s1	C1CCC(CC1)CNC(=O)[C@H]2[C@@H]([C@H]3CN4C(=CC=C(C4=O)C5=CN=CN=C5)[C@@H]2N3)CO	423.509	C23H29N5O3	CMFJQPXRJRRAOF-QCFAMHMHSA-N				lincs	LSM-10415;	;formula	C23H29N5O3
chebi:103759				1-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		C29H42N4O5	526.669	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CNC	InChI=1S/C29H42N4O5/c1-20-18-33(21(2)19-34)28(35)25-16-24(32-29(36)31-23-11-6-5-7-12-23)13-14-26(25)38-22(3)10-8-9-15-37-27(20)17-30-4/h5-7,11-14,16,20-22,27,30,34H,8-10,15,17-19H2,1-4H3,(H2,31,32,36)/t20-,21-,22-,27+/m0/s1	HNFJEPMYRFFBAZ-GHIUXRNCSA-N		chebi:24995		lincs	LSM-15103;	;formula	C29H42N4O5
chebi:28756		chebi:4945	chebi:24010		Eutypine		eutypine	SFCYVTIQMNZUCZ-UHFFFAOYSA-N	Eutypine	4-Hydroxy-3-(3-methyl-3-butene-1-ynyl)benzaldehyde	C12H10O2	186.207	4-hydroxy-3-(3-methyl-3-butene-1-ynyl)benzaldehyde	InChI=1S/C12H10O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h4,6-8,14H,1H2,2H3	CC(=C)C#Cc1cc(C=O)ccc1O		chebi:22698		cas	121007-17-8;	;kegg	C08448;	;knapsack	C00001282;	;formula	C12H10O2
chebi:104787				1-[[(3S,9R,10S)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea		RSKGZFLSRBPJST-XZSZPMDUSA-N	InChI=1S/C33H55N5O6/c1-22(2)34-33(42)37(6)20-30-23(3)19-38(24(4)21-39)31(40)28-18-27(36-32(41)35-26-13-8-7-9-14-26)15-16-29(28)44-25(5)12-10-11-17-43-30/h15-16,18,22-26,30,39H,7-14,17,19-21H2,1-6H3,(H,34,42)(H2,35,36,41)/t23-,24-,25-,30-/m0/s1	C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C	C33H55N5O6	617.821		chebi:24995		lincs	LSM-16150;	;formula	C33H55N5O6
chebi:127053				LSM-38616		InChI=1S/C25H35N3O6/c1-16-22(32-5)14-28(3)25(30)19-12-17(13-26)6-8-20(19)33-11-10-18-7-9-21(31-4)23(34-18)15-27(2)24(16)29/h6,8,12,16,18,21-23H,7,9-11,14-15H2,1-5H3/t16-,18-,21+,22-,23+/m1/s1	C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C)OC	C25H35N3O6	KBGVHZBKJITMSF-OVMSGKMMSA-N	473.563		chebi:24995		lincs	LSM-38616;	;formula	C25H35N3O6
chebi:62232				undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)-L-lysyl-D-alanyl-D-alanine		1932.29650	C96H160N10O26P2	Und-PP-MurNAc-(GlcNAc)-L-Ala-D-isoglutaminyl-L-Lys-(Gly)-D-Ala-D-Ala	Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)-D-alanyl-D-alanine	InChI=1S/C96H160N10O26P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-126-133(122,123)132-134(124,125)131-96-84(104-76(18)110)88(87(80(59-108)129-96)130-95-83(103-75(17)109)86(114)85(113)79(58-107)128-95)127-74(16)92(118)100-72(14)91(117)106-77(89(98)115)52-53-81(111)105-78(51-19-20-55-99-82(112)57-97)93(119)101-71(13)90(116)102-73(15)94(120)121/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-80,83-88,95-96,107-108,113-114H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,97H2,1-18H3,(H2,98,115)(H,99,112)(H,100,118)(H,101,119)(H,102,116)(H,103,109)(H,104,110)(H,105,111)(H,106,117)(H,120,121)(H,122,123)(H,124,125)/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78+,79-,80-,83-,84-,85-,86-,87-,88-,95+,96-/m1/s1	VCKYTGCICDTHCU-OQUIGZRYSA-N	C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O		chebi:27194		kegg	C17541;	;pmid	15228543;	;formula	C96H160N10O26P2
chebi:127800				1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone		362.466	InChI=1S/C23H26N2O2/c26-14-21-18-10-11-25(22(27)12-15-6-7-15)23(18)19-13-17(8-9-20(19)24-21)16-4-2-1-3-5-16/h1-5,8-9,13,15,18,21,23-24,26H,6-7,10-12,14H2/t18-,21-,23-/m1/s1	C23H26N2O2	MBJPQUOUDOTXDS-JMUQELJHSA-N	C1CN([C@@H]2[C@H]1[C@H](NC3=C2C=C(C=C3)C4=CC=CC=C4)CO)C(=O)CC5CC5				lincs	LSM-39356;	;formula	C23H26N2O2
chebi:123531				1-(3,5-dichlorophenyl)-3-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]urea		InChI=1S/C20H27Cl2N5O3/c1-12(2)18-10-27(26-25-18)6-5-16-3-4-17(19(11-28)30-16)24-20(29)23-15-8-13(21)7-14(22)9-15/h7-10,12,16-17,19,28H,3-6,11H2,1-2H3,(H2,23,24,29)/t16-,17+,19+/m1/s1	CC(C)C1=CN(N=N1)CC[C@H]2CC[C@@H]([C@@H](O2)CO)NC(=O)NC3=CC(=CC(=C3)Cl)Cl	456.367	C20H27Cl2N5O3	WAMQJZQECGGADK-AOIWGVFYSA-N				lincs	LSM-34973;	;formula	C20H27Cl2N5O3
chebi:47191				diadenosine 5',5'-diphosphate		InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(41-19)1-39-44(35,36)43-45(37,38)40-2-8-12(32)14(34)20(42-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1	diadenosine pyrophosphate	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O	diadenosine-5',5'-pyrophosphate	bis{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl} dihydrogen diphosphate	AKDJDUXNKGWGAZ-XPWFQUROSA-N	APPA	BIS{[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL} DIHYDROGEN DIPHOSPHATE	AppA	adenosine(5')diphospho(5')adenosine	adenosine-5'-diphospho-5'-adenosine	1-P,2-P-bis(adenosin-5'-yl)diphosphate	C20H26N10O13P2	P(1),P(2)-di(adenosine 5'-)diphosphate	P(1),P(2)-diadenosine-5'-pyrophosphate	676.42756		chebi:64369		beilstein	77468;	;pdbechem	A2D;	;reaxys	77468;	;formula	C20H26N10O13P2
chebi:62461				helvolate		MDFZYGLOIJNNRM-OAJDADRGSA-M	567.68970	C33H43O8	[H][C@@]12CC[C@@]3([H])[C@@]4(C)C=CC(=O)[C@@H](C)[C@]4([H])[C@H](OC(C)=O)C(=O)[C@]3(C)[C@@]1(C)C[C@H](OC(C)=O)\\C2=C(\\CCC=C(C)C)C([O-])=O	fumigacin(1-)	(2Z)-2-[(4alpha,5alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17Z)-6,16-diacetoxy-4,8,10,14-tetramethyl-3,7-dioxogon-1-en-17-ylidene]-6-methylhept-5-enoate	16-(Acetyloxy)-3,7-dioxo-29-nordammara-1,17(20),24-trien-21-oate	InChI=1S/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39)/p-1/b26-21-/t18-,22+,24+,25+,27-,28+,31-,32+,33-/m1/s1	(4alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17beta)-6,16- bis(acetyloxy)-3,7-dioxo-29-nordammara-1,17(20),24-trien-21-oate		chebi:50160		pmid	19216560;	;formula	C33H43O8
chebi:7037				Mutatochrome		C40H56O	CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C1OC2(C)CCCC(C)(C)C2=C1	Mutatochrome	InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+	GFPJSSAOISEBQL-FZKBJVJCSA-N	Citroxanthin	552.874				cas	515-06-0;	;kegg	C08605;	;knapsack	C00003779;	;formula	C40H56O
chebi:15537		chebi:25980	chebi:14780	chebi:8086		phenylacetyl-CoA		CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccccc1	InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1	Phenylacetyl coenzyme A	885.66804	Coenzyme A, S-(benzeneacetate)	Phenylacetyl-coa	Phenylacetyl-coenzyme A	Phenylacetyl-CoA	C29H42N7O17P3S	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(phenylacetyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}	ZIGIFDRJFZYEEQ-CECATXLMSA-N		chebi:17984		kegg	C00582;	;hmdb	HMDB06503;	;formula	C29H42N7O17P3S;	;cas	7532-39-0;	;pmid	2553650	8352646	11260461	6142928	2009287	6838224	666745	9297469;	;knapsack	C00007536;	;reaxys	8399067
chebi:55406				beta-D-apiofuranosyl-(1->6)-D-glucopyranose		InChI=1S/C11H20O10/c12-2-11(18)3-20-10(8(11)16)19-1-4-5(13)6(14)7(15)9(17)21-4/h4-10,12-18H,1-3H2/t4-,5-,6+,7-,8+,9?,10-,11-/m1/s1	3-C-(hydroxymethyl)-beta-D-glycero-tetrofuranosyl-(1->6)-beta-D-glucopyranoe	MRAAUGYJHQVNBA-SMALESJGSA-N	C11H20O10	OC[C@@]1(O)CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	beta-D-apiofuranosyl-(1->6)-D-glucopyranose	6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-D-glucopyranose	312.27050				beilstein	11363564;	;formula	C11H20O10
chebi:67778				(E)-Adrienyne, [rel(threo)]-		C15H21BrCl2O	GGOGTQISOAHDFM-OOCSKMCJSA-N	InChI=1S/C15H21BrCl2O/c1-3-5-6-11-15(19)14(18)10-8-7-9-13(17)12(16)4-2/h1,5-8,12-15,19H,4,9-11H2,2H3/b6-5+,8-7-/t12-,13-,14-,15-/m1/s1	368.13700	CC[C@@H](Br)[C@H](Cl)C\\C=C/C[C@@H](Cl)[C@H](O)C\\C=C\\C#C		chebi:30879		pmid	21338119;	;formula	C15H21BrCl2O
chebi:29640				N-(3-oxohexanoyl)homoserine lactone		3-oxo-N-(2-oxotetrahydrofuran-3-yl)hexanamide	N-(3-oxohexanoyl)-3-aminodihydro-2(3H)-furanone	C10H15NO4	3-oxo-C6-AHL	InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)	CCCC(=O)CC(=O)NC1CCOC1=O	N-(3-oxohexanoyl)homoserine lactone	Luciferase autoinducer	N-(beta-ketocapryloyl)-homoserine lactone	3-oxo-N-(tetrahydro-2-oxo-3-furanyl)hexanamide	N-(3-Oxohexanoyl)homoserine lactone	YRYOXRMDHALAFL-UHFFFAOYSA-N	AI-1 (Vibrio fischeri)	Autoinducer 1	AI-1 lactone	213.23040		chebi:83169		pmid	7236614;	;kegg	C11839;	;formula	C10H15NO4;	;cas	76924-95-3;	;reaxys	13576940;	;metacyc	CPD-10780
chebi:50413		chebi:5798	chebi:24671		hydroxyaldehyde		hydroxyaldehydes	Hydroxyaldehyde		chebi:17478		kegg	C06461
chebi:99531				N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide		InChI=1S/C25H35N3O5S/c1-17-9-7-8-10-24(17)34(30,31)26-20-11-12-21-22(13-20)33-16-19(3)27(4)14-18(2)23(32-6)15-28(5)25(21)29/h7-13,18-19,23,26H,14-16H2,1-6H3/t18-,19+,23-/m1/s1	VMCYUUKPCWGJCJ-SELNLUPBSA-N	489.630	C25H35N3O5S	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C)C		chebi:24995		lincs	LSM-10910;	;formula	C25H35N3O5S
chebi:97539				LSM-8918		C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)NC4=C(C=C(C=C4)OC)OC)C5=CC=CC=C5N2C)[C@@H](C)CO	InChI=1S/C35H42N4O6/c1-22-18-39(23(2)20-40)34(41)33-32(27-13-9-10-14-29(27)38(33)4)26-12-8-7-11-24(26)21-45-31(22)19-37(3)35(42)36-28-16-15-25(43-5)17-30(28)44-6/h7-17,22-23,31,40H,18-21H2,1-6H3,(H,36,42)/t22-,23-,31-/m0/s1	614.733	C35H42N4O6	NTGYADANNGAILP-BVXAZASISA-N		chebi:46867		lincs	LSM-8918;	;formula	C35H42N4O6
chebi:115009				[2-[(2,6-dimethyl-4-morpholinyl)-oxomethyl]phenyl]-(1H-imidazol-2-yl)methanone		313.352	C17H19N3O3	CC1CN(CC(O1)C)C(=O)C2=CC=CC=C2C(=O)C3=NC=CN3	InChI=1S/C17H19N3O3/c1-11-9-20(10-12(2)23-11)17(22)14-6-4-3-5-13(14)15(21)16-18-7-8-19-16/h3-8,11-12H,9-10H2,1-2H3,(H,18,19)	LDNSQXWWNOUSSN-UHFFFAOYSA-N		chebi:76224		lincs	LSM-26471;	;formula	C17H19N3O3
chebi:29445				selenocyanate		InChI=1S/CHNSe/c2-1-3/h3H/p-1	SELENOCYANATE ION	CRDYSYOERSZTHZ-UHFFFAOYSA-M	selenocyanate	104.97744	[SeCN](-)	nitridoselenidocarbonate(1-)	CNSe	[Se-]C#N				beilstein	3903347	1848016;	;cas	5749-48-4;	;pdbechem	SEK;	;gmelin	81789;	;formula	CNSe
chebi:5062				finasteride		C23H36N2O2	N-tert-butyl-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide	finasteride	InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1	CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	finasteridum	(5alpha,17beta)-(1,1-Dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide	DBEPLOCGEIEOCV-WSBQPABSSA-N	372.54410	finasterida		chebi:47788		wikipedia	Finasteride;	;cas	98319-26-7;	;lincs	LSM-1999;	;kegg	D00321;	;hmdb	HMDB01984;	;formula	C23H36N2O2;	;drugbank	DB01216;	;beilstein	4269024;	;patent	EP155096	US4760071;	;reaxys	4269024;	;pmid	15956333	23552442
chebi:111508				2-(alpha-D-galactosyl)glycerol		2-glyceryl alpha-D-galactopyranoside	InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6+,7+,8-,9+/m1/s1	254.235	2-O-(alpha-D-galactopyranosyl)glycerol	C(C(CO)O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O	C9H18O8	2-O-(alpha-D-galactosyl)glycerol	AQTKXCPRNZDOJU-NXRLNHOXSA-N	2-glyceryl alpha-D-galactoside	1,3-dihydroxypropan-2-yl alpha-D-galactopyranoside		chebi:46953	chebi:24168		reaxys	84106;	;formula	C9H18O8
chebi:123929				4-(dimethylamino)-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide		C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3	C34H53N5O5	InChI=1S/C34H53N5O5/c1-25-21-39(26(2)24-40)34(42)30-20-29(36-33(41)11-9-18-37(4)5)12-13-31(30)44-27(3)10-7-8-19-43-32(25)23-38(6)22-28-14-16-35-17-15-28/h12-17,20,25-27,32,40H,7-11,18-19,21-24H2,1-6H3,(H,36,41)/t25-,26-,27-,32+/m1/s1	611.816	ZCLFEQBFHRMJFK-XLXCLFHOSA-N		chebi:24995		lincs	LSM-35371;	;formula	C34H53N5O5
chebi:58189				GDP(3-)		GDP trianion	guanosine 5'-diphosphate	440.17670	guanosine 5'-diphosphate(3-)	QGWNDRXFNXRZMB-UUOKFMHZSA-K	Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O	5'-O-[(phosphonatooxy)phosphinato]guanosine	C10H12N5O11P2	GDP	InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/p-3/t3-,5-,6-,9-/m1/s1	guanosine 5'-diphosphate trianion				reaxys	4896956;	;formula	C10H12N5O11P2;	;pmid	8632770	18433830
chebi:34638				chromomycin A3		Toyomycin	ZYVSOIYQKUDENJ-WKSBCEQHSA-N	Aburamycin B	C57H82O26	(1S)-1-C-[(2S,3S)-7-{[4-O-acetyl-2,6-dideoxy-3-O-(2,6-dideoxy-4-O-methyl-alpha-D-lyxo-hexopyranosyl)-beta-D-lyxo-hexopyranosyl]oxy}-3-{[4-O-acetyl-2,6-dideoxy-3-C-methyl-alpha-L-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-5-deoxy-1-O-methyl-D-xylulose	1183.24538	InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23-,24-,25-,26-,27+,32+,33-,35-,36-,37-,38-,39+,40+,41+,42+,46+,47-,48-,52+,53+,54+,55+,56+,57+/m1/s1	Chromomycin A3	3(B)-O-(4-O-acetyl-2,6-dideoxy-3-C-methyl-alpha-L-arabinohexopyranosyl)-7-methylolivomycin D	[H][C@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(C)=O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O				cas	7059-24-7;	;beilstein	6630334;	;kegg	C13569	D02062;	;knapsack	C00018673;	;formula	C57H82O26
chebi:58046				3,5-dibromo-4-oxidobenzonitrile(1-)		3,5-dibromo-4-oxidobenzonitrile	2,6-dibromo-4-cyanophenolate	UPMXNNIRAGDFEH-UHFFFAOYSA-M	275.90500	C7H2Br2NO	[O-]c1c(Br)cc(cc1Br)C#N	InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H/p-1	3,5-dibromo-4-oxidobenzonitrile anion	2,6-dibromo-4-cyanophenolate anion	2,6-dibromo-4-cyanobenzen-1-olate				formula	C7H2Br2NO
chebi:69062				3,7-dimethylisoguanine		JZQHSYUUSIOKEV-UHFFFAOYSA-N	C7H9N5O	6-amino-3,7-dimethyl-3,7-dihydro-2H-purin-2-one	179.17930	InChI=1S/C7H9N5O/c1-11-3-9-6-4(11)5(8)10-7(13)12(6)2/h3H,1-2H3,(H2,8,10,13)	Cn1cnc2n(C)c(=O)nc(N)c12				pmid	21939218;	;formula	C7H9N5O
chebi:84204				omega-hydroxy fatty acyl-CoA(4-)		omega-hydroxy fatty acyl-CoA	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[*]CO	omega-hydroxy fatty acyl-coenzyme A(4-)	C23H34N7O18P3SR		chebi:77636		formula	C23H34N7O18P3SR
chebi:82261				Pindone		RZKYEQDPDZUERB-UHFFFAOYSA-N	InChI=1S/C14H14O3/c1-14(2,3)13(17)10-11(15)8-6-4-5-7-9(8)12(10)16/h4-7,10H,1-3H3	230.25920	CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O	C14H14O3		chebi:24789		cas	83-26-1;	;kegg	C19141;	;formula	C14H14O3
chebi:128770				12,18-dihydroxyoctadecanoic acid		12,18-dihydroxystearic acid	12,18-dihydroxyoctadecanoic acid	316.477	OC(CCCCCCCCCCC(CCCCCCO)O)=O	ILQLNMYYQUJEBU-UHFFFAOYSA-N	C18H36O4	InChI=1S/C18H36O4/c19-16-12-8-7-10-14-17(20)13-9-5-3-1-2-4-6-11-15-18(21)22/h17,19-20H,1-16H2,(H,21,22)		chebi:15904	chebi:10615		pmid	9675028;	;formula	C18H36O4
chebi:51403		chebi:521550		1,4-phenylenediamine		108.14120	p-Diaminobenzene	p-Phenylenediamine	pPDA	InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2	paraphenylene-diamine	para-phenylenediamine	4-Aminoaniline	4-phenylenediamine	p-phenylenediamine base	CBCKQZAAMUWICA-UHFFFAOYSA-N	benzene-1,4-diamine	1,4-Benzenediamine	PPDA	Nc1ccc(N)cc1	C6H8N2	PPD		chebi:51402		wikipedia	P-Phenylenediamine;	;beilstein	749029;	;kegg	C19499;	;formula	C6H8N2;	;cas	106-50-3;	;pmid	19099270	18837732	17827020	23257336	15462465	20565505	10694312	1395635	17256041	18844695	24385090	8735869	21616561	19469519	19958436	9540973	11495521	10771133	8254706	23510340;	;reaxys	749029
chebi:99371				1-(3,5-dimethyl-4-isoxazolyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		RYHWAKGNXXOPFN-JZKQVHKSSA-N	459.540	InChI=1S/C23H33N5O5/c1-13-10-24-14(2)12-32-19-9-17(25-23(30)26-21-15(3)27-33-16(21)4)7-8-18(19)22(29)28(5)11-20(13)31-6/h7-9,13-14,20,24H,10-12H2,1-6H3,(H2,25,26,30)/t13-,14-,20+/m1/s1	C23H33N5O5	C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C		chebi:24995		lincs	LSM-10750;	;formula	C23H33N5O5
chebi:93168				2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone		286.394	CC1=CC=C(C=C1)C(=O)CN2C3=C(CCCC3)SC2=N	InChI=1S/C16H18N2OS/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17/h6-9,17H,2-5,10H2,1H3	C16H18N2OS	OLTZHXYLLRJLST-UHFFFAOYSA-N		chebi:76224		lincs	LSM-3485;	;formula	C16H18N2OS
chebi:98158				2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-(propan-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide		InChI=1S/C27H33FN4O5/c1-16(2)30-27(35)31-19-8-11-23-21(12-19)26(34)32(3)22-10-9-20(37-24(22)15-36-23)13-25(33)29-14-17-4-6-18(28)7-5-17/h4-8,11-12,16,20,22,24H,9-10,13-15H2,1-3H3,(H,29,33)(H2,30,31,35)/t20-,22-,24+/m0/s1	CMDXATVLXHEPLP-ODGPQVTHSA-N	C27H33FN4O5	CC(C)NC(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@H](O3)CC(=O)NCC4=CC=C(C=C4)F)N(C2=O)C	512.574				lincs	LSM-9537;	;formula	C27H33FN4O5
chebi:80038				Spinosyn H		InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41(5)6)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-37(44)39(46-8)38(45-7)23(4)48-40/h13-14,19,21-30,32-33,35,37-40,44H,9-12,15-18,20H2,1-8H3/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37-,38+,39+,40+/m1/s1	C40H63NO10	717.92890	IOCQRADVOJDJIS-SGFJDKLNSA-N	CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O		chebi:25106		kegg	C15706;	;formula	C40H63NO10
chebi:112384				N-[1-(2-methoxyphenyl)-5-benzimidazolyl]benzenesulfonamide		C20H17N3O3S	379.434	COC1=CC=CC=C1N2C=NC3=C2C=CC(=C3)NS(=O)(=O)C4=CC=CC=C4	InChI=1S/C20H17N3O3S/c1-26-20-10-6-5-9-19(20)23-14-21-17-13-15(11-12-18(17)23)22-27(24,25)16-7-3-2-4-8-16/h2-14,22H,1H3	MAXKXFCAXVTFOH-UHFFFAOYSA-N				lincs	LSM-23796;	;formula	C20H17N3O3S
chebi:50283				(R)-lavandulol		(-)-2-isopropenyl-5-methyl-4-hexen-1-ol	InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m0/s1	CC(C)=CC[C@@H](CO)C(C)=C	(R)-(-)-lavandulol	154.24932	(R)-5-methyl-2-(1-methylethenyl)-4-hexen-1-ol	(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol	C10H18O	CZVXBFUKBZRMKR-JTQLQIEISA-N	(2R)-5-methyl-2-(1-methylethenyl)hex-4-en-1-ol	(-)-lavandulol		chebi:50281		beilstein	1722732;	;cas	498-16-8;	;formula	C10H18O
chebi:73742				4,7-dioxooctanoic acid		4,7-dioxooctanoic acid	InChI=1S/C8H12O4/c1-6(9)2-3-7(10)4-5-8(11)12/h2-5H2,1H3,(H,11,12)	4,7-dioxocaprylic acid	CC(=O)CCC(=O)CCC(O)=O	C8H12O4	172.17850	PTSAPRTVUVUNGB-UHFFFAOYSA-N		chebi:35951		reaxys	1773787;	;formula	C8H12O4;	;lipid_maps_instance	LMFA01060156
chebi:94160				(4-tert-butylphenyl)-[4-[4-nitro-3-(3-pyridinylmethylamino)phenyl]-1-piperazinyl]methanone		InChI=1S/C27H31N5O3/c1-27(2,3)22-8-6-21(7-9-22)26(33)31-15-13-30(14-16-31)23-10-11-25(32(34)35)24(17-23)29-19-20-5-4-12-28-18-20/h4-12,17-18,29H,13-16,19H2,1-3H3	473.568	YTXIGRAWLJNIIJ-UHFFFAOYSA-N	C27H31N5O3	CC(C)(C)C1=CC=C(C=C1)C(=O)N2CCN(CC2)C3=CC(=C(C=C3)[N+](=O)[O-])NCC4=CN=CC=C4				lincs	LSM-4776;	;formula	C27H31N5O3
chebi:96236				(2R,3S)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#C[C@H](C)O)O[C@H]1CN(C)CC3CCOCC3)[C@H](C)CO	InChI=1S/C25H37N3O5/c1-17-13-28(18(2)16-29)25(31)22-11-21(6-5-19(3)30)12-26-24(22)33-23(17)15-27(4)14-20-7-9-32-10-8-20/h11-12,17-20,23,29-30H,7-10,13-16H2,1-4H3/t17-,18+,19-,23-/m0/s1	459.579	AEYCXANGZGGWKX-YWNPBTLJSA-N	C25H37N3O5		chebi:35618		lincs	LSM-7615;	;formula	C25H37N3O5
chebi:29780				isochorismate(2-)		(5S,6S)-5-[(1-carboxylatoethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylate	isochorismate	O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O	InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m0/s1	NTGWPRCCOQCMGE-YUMQZZPRSA-L	Isochorismate	C10H8O6	224.16692		chebi:28965		beilstein	8334070;	;drugbank	DB02793;	;kegg	C00885;	;formula	C10H8O6
chebi:34848				mevastatin		mevastatine	ML 236 B	mevastatinum	ML-236B	(1S,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate	mevastatin	CS 500	mevastatina	Compactin	AJLFOPYRIVGYMJ-INTXDZFKSA-N	C23H34O5	antibiotic ML 236B	CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12	390.51310	InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1	Mevastatin		chebi:18946	chebi:33308		wikipedia	Mevastatin;	;lincs	LSM-4123;	;kegg	C13963;	;formula	C23H34O5;	;patent	DE2524355	US3983140;	;cas	73573-88-3;	;drugbank	DB06693;	;pmid	18936176	11283400	3719857	15786722	15274361	18672387	23918904	20629200	12403272	3170348	15531285	24462564;	;knapsack	C00000564;	;reaxys	3630717
chebi:118737				2-cyclopropyl-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3-oxanyl]acetamide		InChI=1S/C15H23F3N2O4/c16-15(17,18)8-19-13(22)6-10-3-4-11(12(7-21)24-10)20-14(23)5-9-1-2-9/h9-12,21H,1-8H2,(H,19,22)(H,20,23)/t10-,11-,12-/m1/s1	KNGQQLYZZKCBQO-IJLUTSLNSA-N	352.350	C15H23F3N2O4	C1C[C@H]([C@H](O[C@H]1CC(=O)NCC(F)(F)F)CO)NC(=O)CC2CC2				lincs	LSM-30186;	;formula	C15H23F3N2O4
chebi:125396				3-ethynyl-5-(1-methyl-2-pyrrolidinyl)pyridine		C12H14N2	186.253	NUPUDYKEEJNZRG-UHFFFAOYSA-N	InChI=1S/C12H14N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1,7-9,12H,4-6H2,2H3	CN1CCCC1C2=CN=CC(=C2)C#C				lincs	LSM-36881;	;formula	C12H14N2
chebi:91354				3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxo-6-quinazolinyl)amino]phenyl]benzamide		C27H25N5O2	451.521	InChI=1S/C27H25N5O2/c1-17-8-9-21(31-25(33)18-6-5-7-19(12-18)27(2,3)15-28)14-24(17)30-20-10-11-23-22(13-20)26(34)32(4)16-29-23/h5-14,16,30H,1-4H3,(H,31,33)	ZGBGPEDJXCYQPH-UHFFFAOYSA-N	CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(C)(C)C#N)NC3=CC4=C(C=C3)N=CN(C4=O)C		chebi:22702		lincs	LSM-1050;	;formula	C27H25N5O2
chebi:43401				benzyl \{(1R)-3-oxo-1-phenyl-3-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl\}carbamate		414.50338	InChI=1S/C19H18N4O3S2/c24-16(21-17-22-23-19(27)28-17)11-15(14-9-5-2-6-10-14)20-18(25)26-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,20,25)(H,23,27)(H,21,22,24)/t15-/m1/s1	[H]Sc1nnc(s1)N([H])C(=O)C([H])([H])[C@@]([H])(N([H])C(=O)OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H])c1c([H])c([H])c([H])c([H])c1[H]	C19H18N4O3S2	AWAKNMKLVLWIIQ-OAHLLOKOSA-N	benzyl {(1R)-3-oxo-1-phenyl-3-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)amino]propyl}carbamate	[2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER		chebi:23003		pdbechem	IN8;	;formula	C19H18N4O3S2
chebi:63539				(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA		InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4,7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1	(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA	C41H64N7O17P3S	all-cis-5,8,11,14,17-eicosapentaenoyl-CoA	JWZLRYCDDXHXDL-LCMHIRPZSA-N	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl-CoA	(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl-CoA	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}	CoA(20:5(5Z,8Z,11Z,14Z,17Z))	1051.97000	20:5(n-3)	all-cis-5,8,11,14,17-icosapentaenoyl-CoA		chebi:33184	chebi:76189	chebi:51006		kegg	C16165;	;formula	C41H64N7O17P3S;	;lipid_maps_instance	LMFA07050063
chebi:116741				4-(4-methylphenyl)-2-[[3-(4-morpholinyl)-1-oxopropyl]amino]-3-thiophenecarboxylic acid ethyl ester		402.509	C21H26N2O4S	IVVTYJWBIJOMGI-UHFFFAOYSA-N	CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)C)NC(=O)CCN3CCOCC3	InChI=1S/C21H26N2O4S/c1-3-27-21(25)19-17(16-6-4-15(2)5-7-16)14-28-20(19)22-18(24)8-9-23-10-12-26-13-11-23/h4-7,14H,3,8-13H2,1-2H3,(H,22,24)				lincs	LSM-28193;	;formula	C21H26N2O4S
chebi:91747				8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol		CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Br	XFTVOHWWEQGXLS-UHFFFAOYSA-N	C17H18BrNO	332.235	InChI=1S/C17H18BrNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3				lincs	LSM-1623;	;formula	C17H18BrNO
chebi:123083				2-[(1S,3S,4aS,9aR)-6-[[(4-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-propylacetamide		UMXSQZGGXDMCPL-RAKJYXHLSA-N	C24H28FN3O5	InChI=1S/C24H28FN3O5/c1-2-9-26-22(30)12-17-11-19-18-10-16(7-8-20(18)33-23(19)21(13-29)32-17)28-24(31)27-15-5-3-14(25)4-6-15/h3-8,10,17,19,21,23,29H,2,9,11-13H2,1H3,(H,26,30)(H2,27,28,31)/t17-,19-,21-,23+/m0/s1	457.496	CCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4=CC=C(C=C4)F				lincs	LSM-34526;	;formula	C24H28FN3O5
chebi:88586				alpha-Trichloromethylbenzyl acetate		a-Trichloromethylbenzyl acetic acid	267.536	C10H9Cl3O2	InChI=1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3	alpha-trichloromethylbenzyl acetic acid	JKRWZLOCPLZZEI-UHFFFAOYSA-N	alpha-Trichloromethylbenzyl acetic acid	CC(=O)OC(C1=CC=CC=C1)C(Cl)(Cl)Cl	2,2,2-trichloro-1-phenylethyl acetate	a-Trichloromethylbenzyl acetate	a-trichloromethylbenzyl acetate		chebi:33308		hmdb	HMDB61807;	;pmid	24421258;	;formula	C10H9Cl3O2
chebi:78130				fatty acid anion 28:0		C28H55O2	[O-]C([*])=O	423.73510	fatty acid 28:0		chebi:58953		formula	C28H55O2
chebi:104719				N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide		C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C	589.746	XHZKQAVNDGMQPU-SQVYLTPJSA-N	C30H43N3O7S	InChI=1S/C30H43N3O7S/c1-21-18-33(22(2)20-34)30(36)26-17-25(31-29(35)24-12-7-6-8-13-24)14-15-27(26)40-23(3)11-9-10-16-39-28(21)19-32(4)41(5,37)38/h6-8,12-15,17,21-23,28,34H,9-11,16,18-20H2,1-5H3,(H,31,35)/t21-,22-,23+,28-/m1/s1		chebi:24995		lincs	LSM-16082;	;formula	C30H43N3O7S
chebi:31438				Cromoglicate lisetil		Cromoglicate lisetil	C33H36N2O12				cas	110816-79-0;	;kegg	D02589;	;formula	C33H36N2O12
chebi:76148				(2R,3R)-cis-delta-viniferin		ZSHRTKKUYWAUMB-PIVLJZIUSA-N	Oc1ccc(\\C=C/c2ccc3O[C@H]([C@@H](c3c2)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1	438.47130	5-{(2R,3R)-2-(4-hydroxyphenyl)-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol	InChI=1S/C28H22O5/c29-21-8-3-17(4-9-21)1-2-18-5-12-26-25(13-18)27(20-14-23(31)16-24(32)15-20)28(33-26)19-6-10-22(30)11-7-19/h1-16,27-32H/b2-1-/t27-,28+/m1/s1	C28H22O5				formula	C28H22O5
chebi:106588				1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		498.619	LZTQTXILMDYHIK-GLDPYIMESA-N	InChI=1S/C26H38N6O4/c1-6-9-29-26(34)30-21-7-8-23-22(10-21)25(33)31(4)15-24(35-5)18(2)13-32(19(3)16-36-23)14-20-11-27-17-28-12-20/h7-8,10-12,17-19,24H,6,9,13-16H2,1-5H3,(H2,29,30,34)/t18-,19+,24-/m0/s1	CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C	C26H38N6O4		chebi:24995		lincs	LSM-17946;	;formula	C26H38N6O4
chebi:111110				1-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea		C30H50N4O5	546.743	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CC3	NMRMJZSCUHLPQY-JTNFPWQOSA-N	InChI=1S/C30H50N4O5/c1-20(2)31-30(37)32-25-12-13-27-26(15-25)29(36)34(22(4)19-35)16-21(3)28(18-33(6)17-24-10-11-24)38-14-8-7-9-23(5)39-27/h12-13,15,20-24,28,35H,7-11,14,16-19H2,1-6H3,(H2,31,32,37)/t21-,22+,23-,28-/m1/s1		chebi:24995		lincs	LSM-22553;	;formula	C30H50N4O5
chebi:97353				N-[(2S,4aS,12aS)-5-methyl-2-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-methoxybenzamide		ADKYEMYUARXISC-GYGTVUFYSA-N	CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)OC)CC(=O)NCCCN5CCOCC5	C31H40N4O7	580.673	InChI=1S/C31H40N4O7/c1-34-26-9-8-24(19-29(36)32-11-4-12-35-13-15-40-16-14-35)42-28(26)20-41-27-10-7-22(18-25(27)31(34)38)33-30(37)21-5-3-6-23(17-21)39-2/h3,5-7,10,17-18,24,26,28H,4,8-9,11-16,19-20H2,1-2H3,(H,32,36)(H,33,37)/t24-,26-,28+/m0/s1		chebi:22702		lincs	LSM-8732;	;formula	C31H40N4O7
chebi:114089				N-[[(4R,5S)-8-(1-cyclohexenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methyl-4-oxanecarboxamide		QGQQAQHDJARTFG-UMEGOILYSA-N	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@H](C)CO	C27H40N2O6S	InChI=1S/C27H40N2O6S/c1-19-16-29(20(2)18-30)36(32,33)26-10-9-23(21-7-5-4-6-8-21)15-24(26)35-25(19)17-28(3)27(31)22-11-13-34-14-12-22/h7,9-10,15,19-20,22,25,30H,4-6,8,11-14,16-18H2,1-3H3/t19-,20-,25-/m1/s1	520.683		chebi:35618		lincs	LSM-25521;	;formula	C27H40N2O6S
chebi:118768				N-[2-[(2S,5S,6R)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]ethyl]-2-pyrazinecarboxamide		InChI=1S/C20H23F2N5O4/c21-12-1-3-14(22)16(9-12)27-20(30)26-15-4-2-13(31-18(15)11-28)5-6-25-19(29)17-10-23-7-8-24-17/h1,3,7-10,13,15,18,28H,2,4-6,11H2,(H,25,29)(H2,26,27,30)/t13-,15-,18-/m0/s1	C20H23F2N5O4	C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)C2=NC=CN=C2)CO)NC(=O)NC3=C(C=CC(=C3)F)F	AWOFXEOJWLHGJO-YEWWUXTCSA-N	435.425				lincs	LSM-30217;	;formula	C20H23F2N5O4
chebi:114424				N-[2-chloro-1-(4-methylphenyl)sulfonylethenyl]benzamide		C16H14ClNO3S	InChI=1S/C16H14ClNO3S/c1-12-7-9-14(10-8-12)22(20,21)15(11-17)18-16(19)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19)	CC1=CC=C(C=C1)S(=O)(=O)C(=CCl)NC(=O)C2=CC=CC=C2	335.807	HEHYAHMUZJUXCA-UHFFFAOYSA-N				lincs	LSM-25885;	;formula	C16H14ClNO3S
chebi:117963				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide		498.636	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)N3CCC(CC3)CC4=CC=CC=C4	BTASCBMIIFGVQJ-SKBVVQJISA-N	InChI=1S/C27H34N2O5S/c1-20-7-10-24(11-8-20)35(32,33)28-25-12-9-23(34-26(25)19-30)18-27(31)29-15-13-22(14-16-29)17-21-5-3-2-4-6-21/h2-12,22-23,25-26,28,30H,13-19H2,1H3/t23-,25+,26+/m0/s1	C27H34N2O5S				lincs	LSM-29412;	;formula	C27H34N2O5S
chebi:64454				(+)-kotanin		CSJOUDOXDHMIAH-UHFFFAOYSA-N	C24H22O8	InChI=1S/C24H22O8/c1-11-7-13(27-3)21(23-19(11)15(29-5)9-17(25)31-23)22-14(28-4)8-12(2)20-16(30-6)10-18(26)32-24(20)22/h7-10H,1-6H3	COc1cc(C)c2c(OC)cc(=O)oc2c1-c1c(OC)cc(C)c2c(OC)cc(=O)oc12	(+)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione	(P)-(+)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione	(P)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione	(S)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione	kotanin	438.42670	(aS)-(+)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione	(S)-(+)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione				cas	27909-08-6;	;pmid	5551701	17315249;	;formula	C24H22O8;	;reaxys	9527113
chebi:106252				(2R,3R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		InChI=1S/C22H31N3O4/c1-15-13-25(16(2)14-26)21(27)18-10-17(6-9-22(28)7-4-5-8-22)11-24-20(18)29-19(15)12-23-3/h10-11,15-16,19,23,26,28H,4-5,7-8,12-14H2,1-3H3/t15-,16+,19+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3(CCCC3)O)O[C@H]1CNC)[C@@H](C)CO	401.500	RMBUYXDJUXDIKM-GJYPPUQNSA-N	C22H31N3O4		chebi:35618		lincs	LSM-17613;	;formula	C22H31N3O4
chebi:10110		chebi:619601		zidovudine		Zidovudin	Zidovudinum	AZT	C10H13N5O4	zidovudine	Azidothymidine	InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1	267.24130	HBOMLICNUCNMMY-XLPZGREQSA-N	Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	3'-azido-3'-deoxythymidine		chebi:48441		wikipedia	Zidovudine;	;cas	30516-87-1;	;pdbechem	AZZ;	;kegg	D00413	C07210;	;formula	C10H13N5O4;	;patent	US4724232;	;beilstein	763034;	;drugbank	DB00495;	;lincs	LSM-5806;	;pmid	19112024
chebi:60460				di-trans,poly-cis-tridecaprenyl diphosphate		DZNALTJEOIIEJL-AIPXUUHZSA-N	(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42E,46E)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-yl trihydrogen diphosphate	di-trans,poly-cis-tridecapreny pyrophosphate	C65H108O7P2	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/COP(O)(=O)OP(O)(O)=O	InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49-,65-51-	1063.49630		chebi:53040		formula	C65H108O7P2
chebi:120756				2-methoxy-N-methyl-N-[5-(2-pyridinyl)-1,3,4-thiadiazol-2-yl]acetamide		C11H12N4O2S	InChI=1S/C11H12N4O2S/c1-15(9(16)7-17-2)11-14-13-10(18-11)8-5-3-4-6-12-8/h3-6H,7H2,1-2H3	CN(C1=NN=C(S1)C2=CC=CC=N2)C(=O)COC	264.305	HKWIHROBVWKWMR-UHFFFAOYSA-N				lincs	LSM-32198;	;formula	C11H12N4O2S
chebi:129681				2-[(3R,6aS,8S,10aS)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone		C1C[C@H]2[C@@H](COC[C@@H](CN2CC3=CC=CC=C3F)O)O[C@@H]1CC(=O)N4CCC5=CC=CC=C5C4	OUXLKRYPKBLIJD-MFYWSIJSSA-N	C27H33FN2O4	468.561	InChI=1S/C27H33FN2O4/c28-24-8-4-3-7-21(24)15-30-16-22(31)17-33-18-26-25(30)10-9-23(34-26)13-27(32)29-12-11-19-5-1-2-6-20(19)14-29/h1-8,22-23,25-26,31H,9-18H2/t22-,23+,25+,26-/m1/s1				lincs	LSM-41232;	;formula	C27H33FN2O4
chebi:82457				Dinitrosopentamethylenetetramine		186.17190	InChI=1S/C5H10N6O2/c12-6-10-2-8-1-9(4-10)5-11(3-8)7-13/h1-5H2	O=NN1CN2CN(C1)CN(C2)N=O	C5H10N6O2	MWRWFPQBGSZWNV-UHFFFAOYSA-N				cas	101-25-7;	;kegg	C19409;	;formula	C5H10N6O2
chebi:110849				1-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-cyclohexylurea		ZWIPCDYWVZDKTM-XFAGBWLFSA-N	C26H40N4O5	C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C	InChI=1S/C26H40N4O5/c1-17-14-30(19(3)31)18(2)16-35-23-12-11-21(28-26(33)27-20-9-7-6-8-10-20)13-22(23)25(32)29(4)15-24(17)34-5/h11-13,17-18,20,24H,6-10,14-16H2,1-5H3,(H2,27,28,33)/t17-,18-,24-/m0/s1	488.621		chebi:24995		lincs	LSM-22293;	;formula	C26H40N4O5
chebi:115739				N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3-(1-piperidinylsulfonyl)benzamide		C21H24N2O5S	CSMNCCQFSPSUPU-UHFFFAOYSA-N	CC1=C(C=C(C=C1)C(=O)NCC2=CC3=C(C=C2)OCO3)S(=O)(=O)N4CCCCC4	InChI=1S/C21H24N2O5S/c1-15-5-7-17(12-20(15)29(25,26)23-9-3-2-4-10-23)21(24)22-13-16-6-8-18-19(11-16)28-14-27-18/h5-8,11-12H,2-4,9-10,13-14H2,1H3,(H,22,24)	416.493		chebi:35358		lincs	LSM-27196;	;formula	C21H24N2O5S
chebi:98447				(2R,3R,3aS,9bS)-1-(cyclopentylcarbamoyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid		C18H23N3O5	InChI=1S/C18H23N3O5/c22-9-12-11-8-20-13(6-3-7-14(20)23)15(11)21(16(12)17(24)25)18(26)19-10-4-1-2-5-10/h3,6-7,10-12,15-16,22H,1-2,4-5,8-9H2,(H,19,26)(H,24,25)/t11-,12-,15+,16-/m1/s1	C1CCC(C1)NC(=O)N2[C@H]3[C@H](CN4C3=CC=CC4=O)[C@H]([C@@H]2C(=O)O)CO	361.393	HAYQQCQIMZIRJI-AVRGHOLYSA-N				lincs	LSM-9826;	;formula	C18H23N3O5
chebi:124818				N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-4-pyridinecarboxamide		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO	InChI=1S/C30H34N4O6/c1-19-14-34(20(2)17-35)30(37)24-13-23(32-29(36)22-8-10-31-11-9-22)5-7-25(24)40-28(19)16-33(3)15-21-4-6-26-27(12-21)39-18-38-26/h4-13,19-20,28,35H,14-18H2,1-3H3,(H,32,36)/t19-,20+,28+/m1/s1	C30H34N4O6	VPWIZKHQYUSQSD-HNPLUWAHSA-N	546.615				lincs	LSM-36260;	;formula	C30H34N4O6
chebi:92614				cyclohexanecarboxylic acid [1-(2-thiazolyl)ethylideneamino] ester		252.334	CC(=NOC(=O)C1CCCCC1)C2=NC=CS2	RRXZTDHBRAEGPA-UHFFFAOYSA-N	C12H16N2O2S	InChI=1S/C12H16N2O2S/c1-9(11-13-7-8-17-11)14-16-12(15)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3				lincs	LSM-2766;	;formula	C12H16N2O2S
chebi:112363				2-amino-7-methyl-5-oxo-6-(2-phenylethyl)-4-(3-pyridinyl)-4H-pyrano[3,2-c]pyridine-3-carboxylic acid methyl ester		CC1=CC2=C(C(C(=C(O2)N)C(=O)OC)C3=CN=CC=C3)C(=O)N1CCC4=CC=CC=C4	C24H23N3O4	417.458	ZXWPSQHMWUTNIF-UHFFFAOYSA-N	InChI=1S/C24H23N3O4/c1-15-13-18-20(23(28)27(15)12-10-16-7-4-3-5-8-16)19(17-9-6-11-26-14-17)21(22(25)31-18)24(29)30-2/h3-9,11,13-14,19H,10,12,25H2,1-2H3				lincs	LSM-23775;	;formula	C24H23N3O4
chebi:109972				(2R,3R)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)OC)O[C@H]1CN(C)CC4CCCC4)[C@@H](C)CO	IDUFABHFDSGNRC-GOHWNWGWSA-N	InChI=1S/C28H39N3O4/c1-19-15-31(20(2)18-32)28(33)25-13-23(22-10-7-11-24(12-22)34-4)14-29-27(25)35-26(19)17-30(3)16-21-8-5-6-9-21/h7,10-14,19-21,26,32H,5-6,8-9,15-18H2,1-4H3/t19-,20+,26+/m1/s1	C28H39N3O4	481.628				lincs	LSM-21399;	;formula	C28H39N3O4
chebi:3222				burseran		386.43820	C22H26O6	COc1cc(C[C@@H]2COC[C@H]2Cc2ccc3OCOc3c2)cc(OC)c1OC	(+)-Burseran	InChI=1S/C22H26O6/c1-23-20-9-15(10-21(24-2)22(20)25-3)7-17-12-26-11-16(17)6-14-4-5-18-19(8-14)28-13-27-18/h4-5,8-10,16-17H,6-7,11-13H2,1-3H3/t16-,17-/m1/s1	VJMJISPSGHVBBU-IAGOWNOFSA-N	5-{[(3S,4S)-4-(3,4,5-trimethoxybenzyl)tetrahydrofuran-3-yl]methyl}-1,3-benzodioxole		chebi:51683		kegg	C10547;	;formula	C22H26O6;	;cas	23284-23-3;	;pmid	5779854	11375040	5779853;	;knapsack	C00000705;	;reaxys	3656581
chebi:101999				(2S,3S,4S)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		InChI=1S/C19H15FN2O/c20-16-4-2-1-3-14(16)8-5-13-6-9-15(10-7-13)19-17(11-21)22-18(19)12-23/h1-4,6-7,9-10,17-19,22-23H,12H2/t17-,18-,19+/m1/s1	306.334	C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3C#N)CO)F	BQRBXGWYUGGWQF-QRVBRYPASA-N	C19H15FN2O				lincs	LSM-13360;	;formula	C19H15FN2O
chebi:92064				2-(4-ethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide		C12H14N4O2	246.266	CCC1=CC=C(C=C1)OCC(=O)NC2=NC=NN2	InChI=1S/C12H14N4O2/c1-2-9-3-5-10(6-4-9)18-7-11(17)15-12-13-8-14-16-12/h3-6,8H,2,7H2,1H3,(H2,13,14,15,16,17)	CBURGJOQDWHGSX-UHFFFAOYSA-N		chebi:35618		lincs	LSM-2055;	;formula	C12H14N4O2
chebi:111125				1-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea		C30H44N4O6	InChI=1S/C30H44N4O6/c1-20-18-34(21(2)19-35)29(36)26-16-24(33-30(37)32-23-9-12-25(38-5)13-10-23)11-14-27(26)40-22(3)8-6-7-15-39-28(20)17-31-4/h9-14,16,20-22,28,31,35H,6-8,15,17-19H2,1-5H3,(H2,32,33,37)/t20-,21-,22-,28-/m1/s1	556.695	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC	QZYXNEJVPTWBHC-SOLZYKTISA-N		chebi:24995		lincs	LSM-22568;	;formula	C30H44N4O6
chebi:60009				UDP-6-sulfoquinovose(3-)		uridine 5'-[3-(6-deoxy-6-sulfonato-alpha-D-glucopyranosyl) diphosphate]	O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CS([O-])(=O)=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	627.34200	C15H21N2O19P2S	FQANCGQCBCUSMI-JZMIEXBBSA-K	UDP-alpha-D-6-sulfoquinovose	uridine 5'-[3-(6-sulfonato-alpha-D-quinovopyranosyl) diphosphate]	InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1				formula	C15H21N2O19P2S
chebi:116851				2-cyclohexyl-9-methyl-1-oxo-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-4-pyrido[3,4-b]indolecarboxamide		C26H32N4O3	448.558	InChI=1S/C26H32N4O3/c1-28-21-12-6-5-11-19(21)23-20(25(32)27-14-8-16-29-15-7-13-22(29)31)17-30(26(33)24(23)28)18-9-3-2-4-10-18/h5-6,11-12,17-18H,2-4,7-10,13-16H2,1H3,(H,27,32)	CN1C2=CC=CC=C2C3=C1C(=O)N(C=C3C(=O)NCCCN4CCCC4=O)C5CCCCC5	NHPXICYPOACOOF-UHFFFAOYSA-N				lincs	LSM-28301;	;formula	C26H32N4O3
chebi:9322				sulbenicillin		[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(c1ccccc1)S(O)(=O)=O)C(O)=O	sulbenicillin	sulbenicillinum	C16H18N2O7S2	InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10?,11+,14-/m1/s1	sulbenicilina	SBPC	(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[phenyl(sulfo)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	JETQIUPBHQNHNZ-OAYJICASSA-N	6beta-[phenyl(sulfo)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid	414.45300	Sulbenicillin	sulbenicilline		chebi:17334		wikipedia	Sulbenicillin;	;cas	41744-40-5;	;kegg	C11170	D08534;	;formula	C16H18N2O7S2;	;beilstein	1186914;	;patent	DE1948943	US3660379;	;pmid	4347548	11317344	3114912	6176550	1384868	6668759;	;reaxys	1186914
chebi:80662				mannopine		310.30100	1-{[(1S)-4-amino-1-carboxy-4-oxobutyl]amino}-1-deoxy-D-mannitol	N(2)-(1'-deoxy-D-mannitol-1'-yl)-L-glutamine	InChI=1S/C11H22N2O8/c12-8(17)2-1-5(11(20)21)13-3-6(15)9(18)10(19)7(16)4-14/h5-7,9-10,13-16,18-19H,1-4H2,(H2,12,17)(H,20,21)/t5-,6+,7+,9+,10+/m0/s1	NC(=O)CC[C@H](NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O	N(alpha)-(1-D-mannityl)-L-glutamine	C11H22N2O8	VPRLICVDSGMIKO-SZWOQXJISA-N		chebi:35735	chebi:83822		cas	87084-52-4;	;kegg	C16692;	;pmid	11386375	1902209	1551843;	;formula	C11H22N2O8;	;reaxys	5081463
chebi:103930				N,N-bis(2-methoxyethyl)-2-(4-methylphenyl)-4-quinazolinamine		C21H25N3O2	351.443	CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)N(CCOC)CCOC	InChI=1S/C21H25N3O2/c1-16-8-10-17(11-9-16)20-22-19-7-5-4-6-18(19)21(23-20)24(12-14-25-2)13-15-26-3/h4-11H,12-15H2,1-3H3	VDENOZWXPJFATJ-UHFFFAOYSA-N				lincs	LSM-15283;	;formula	C21H25N3O2
chebi:95771				N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methyl-2-naphthalenesulfonamide		InChI=1S/C26H35N5O5S/c1-19-14-31(20(2)17-32)26(33)9-6-12-30-15-23(27-28-30)18-36-25(19)16-29(3)37(34,35)24-11-10-21-7-4-5-8-22(21)13-24/h4-5,7-8,10-11,13,15,19-20,25,32H,6,9,12,14,16-18H2,1-3H3/t19-,20+,25-/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC4=CC=CC=C4C=C3)N=N2)[C@H](C)CO	C26H35N5O5S	529.654	QVHCTLOUCAXGOY-DFIYOIEZSA-N				lincs	LSM-7150;	;formula	C26H35N5O5S
chebi:8773				Ramentaceone		188.180	InChI=1S/C11H8O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h2-5,14H,1H3	OZUSCVSONBBWOR-UHFFFAOYSA-N	Cc1cc(O)c2C(=O)C=CC(=O)c2c1	C11H8O3	Ramentaceone	7-Methyljuglone		chebi:132157		cas	14787-38-3;	;kegg	C10398;	;knapsack	C00002859;	;formula	C11H8O3
chebi:83314				vorapaxar sulfate		vorapaxar monosulfate	NQRYCIGCIAWEIC-CKLVGUEFSA-N	2-[(E)-2-{(3R,3aS,4S,4aR,7R,8aR,9aR)-7-[(ethoxycarbonyl)amino]-3-methyl-1-oxododecahydronaphtho[2,3-c]furan-4-yl}ethenyl]-5-(3-fluorophenyl)pyridinium hydrogen sulfate	Sch 530348	590.66000	OS(O)(=O)=O.CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\\C=C\\c2ccc(cn2)-c2cccc(F)c2)C1	ZONTIVITY	C29H35FN2O8S	InChI=1S/C29H33FN2O4.H2O4S/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18;1-5(2,3)4/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34);(H2,1,2,3,4)/b12-9+;/t17-,20+,23-,24-,25+,26-,27+;/m1./s1	ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamate sulfate				wikipedia	Vorapaxar;	;kegg	D09766;	;formula	C29H35FN2O8S;	;cas	705260-08-8;	;pmid	24211500	21248619	21935705	20926621	20307225	22644721	24452610	24962425;	;reaxys	12646217
chebi:109507				1-[2-[(4-chlorophenyl)thio]ethyl]-3-(4-methylphenyl)thiourea		CC1=CC=C(C=C1)NC(=S)NCCSC2=CC=C(C=C2)Cl	C16H17ClN2S2	InChI=1S/C16H17ClN2S2/c1-12-2-6-14(7-3-12)19-16(20)18-10-11-21-15-8-4-13(17)5-9-15/h2-9H,10-11H2,1H3,(H2,18,19,20)	336.905	SLIIHRMQGFXOGC-UHFFFAOYSA-N				lincs	LSM-20905;	;formula	C16H17ClN2S2
chebi:120484				5-[2-(4-bromophenyl)-2-oxoethyl]-1,3-diphenyl-2-sulfanylidene-4-imidazolidinone		ZSJGBXSGVTXCSJ-UHFFFAOYSA-N	InChI=1S/C23H17BrN2O2S/c24-17-13-11-16(12-14-17)21(27)15-20-22(28)26(19-9-5-2-6-10-19)23(29)25(20)18-7-3-1-4-8-18/h1-14,20H,15H2	C1=CC=C(C=C1)N2C(C(=O)N(C2=S)C3=CC=CC=C3)CC(=O)C4=CC=C(C=C4)Br	C23H17BrN2O2S	465.364		chebi:76224		lincs	LSM-31927;	;formula	C23H17BrN2O2S
chebi:76839				dTDP-beta-L-vancosamine(1-)		thymidine 5'-{3-[3-azaniumyl-2,3,6-trideoxy-3-methyl-beta-L-lyxo-hexopyranosyl] diphosphate}	544.36460	InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-1/t9-,10-,11+,12+,13+,14+,17-/m0/s1	C17H28N3O13P2	dTDP-beta-L-vancosamine	HRODALWRJULFHW-SWNFMPTGSA-M	C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	dTDP-3-amino-2,3,6-trideoxy-3-C-methyl-beta-L-lyxo-hexopyranose				formula	C17H28N3O13P2
chebi:116298				5-(2-nitrophenyl)-N-(2-thiazolyl)-2-furancarboxamide		C1=CC=C(C(=C1)C2=CC=C(O2)C(=O)NC3=NC=CS3)[N+](=O)[O-]	CDBGUOPKWNXZDX-UHFFFAOYSA-N	InChI=1S/C14H9N3O4S/c18-13(16-14-15-7-8-22-14)12-6-5-11(21-12)9-3-1-2-4-10(9)17(19)20/h1-8H,(H,15,16,18)	315.306	C14H9N3O4S				lincs	LSM-27753;	;formula	C14H9N3O4S
chebi:50204				3,5-dihydroxybenzaldehyde		InChI=1S/C7H6O3/c8-4-5-1-6(9)3-7(10)2-5/h1-4,9-10H	HAQLHRYUDBKTJG-UHFFFAOYSA-N	C7H6O3	138.12074	[H]C(=O)c1cc(O)cc(O)c1	3,5-dihydroxybenzaldehyde		chebi:50196		cas	26153-38-8;	;beilstein	1930147;	;formula	C7H6O3
chebi:58365				4-guanidiniumylbutanamide(1+)		amino[(4-amino-4-oxobutyl)amino]methaniminium	4-guanidiniumylbutanamide	NC(=[NH2+])NCCCC(N)=O	C5H13N4O	InChI=1S/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)/p+1	4-guanidinobutanamide	YHVFECVVGNXFKO-UHFFFAOYSA-O	145.18290	4-guanidiniumylbutanamide cation		chebi:60251		formula	C5H13N4O
chebi:88644				PI(18:1(9Z)/20:3(8Z,11Z,14Z))		InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,39,42-47,50-54H,3-10,12,14-16,20,23,25-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,21-18-,24-22-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	PIno(18:1n9/20:3n6)	Phosphatidylinositol(18:1/20:3)	PI(18:1w9/20:3w6)	WTRAJKINRRDLTR-YRUQOAMLSA-N	PI(18:1/20:3)	PIno(38:4)	PIno(18:1/20:3)	1-Oleoyl-2-homo-g-linolenoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(38:4)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)[H])(O)=O	Phosphatidylinositol(18:1n9/20:3n6)	[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	PI(38:4)	C47H83O13P	1-Oleoyl-2-homo-gamma-linolenoyl-sn-glycero-3-phosphoinositol	887.130	Phosphatidylinositol(18:1w9/20:3w6)	PIno(18:1w9/20:3w6)	1-(9Z-Octadecenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	PI(18:1n9/20:3n6)		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09843;	;metacyc	Phosphatidylinositols;	;formula	C47H83O13P;	;pmid	20671299
chebi:48660				biphenylyl carboxylic acid		biphenylyl carboxylic acid	biphenyl carboxylic acids	biphenylyl carboxylic acids		chebi:33575		
chebi:89141				PI(20:3(8Z,11Z,14Z)/18:1(9Z))		PIno(20:3n6/18:1n9)	1-Homo-gamma-linolenoyl-2-oleoyl-sn-glycero-3-phosphoinositol	InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,39,42-47,50-54H,3-10,12,14-16,20,24-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,21-18-,23-22-/t39-,42?,43-,44?,45?,46?,47-/m1/s1	1-Homo-g-linolenoyl-2-oleoyl-sn-glycero-3-phosphoinositol	Phosphatidylinositol(20:3w6/18:1w9)	1-(8Z,11Z,14Z-Eicosatrienoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	QBLBBWQEGJSIHQ-UADNNDMLSA-N	Phosphatidylinositol(38:4)	PIno(20:3w6/18:1w9)	PI(38:4)	PI(20:3w6/18:1w9)	Phosphatidylinositol(20:3n6/18:1n9)	PI(20:3n6/18:1n9)	PIno(20:3/18:1)	C47H83O13P	887.130	PI(20:3/18:1)	PIno(38:4)	[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid	Phosphatidylinositol(20:3/18:1)	[C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCCCC)=O)[H])(O)=O		chebi:28874		wikipedia	Lecithin;	;hmdb	HMDB09889;	;metacyc	Phosphatidylinositols;	;formula	C47H83O13P;	;pmid	20671299
chebi:105476				N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide		438.471	DCJCSWSWGMNFNW-UHFFFAOYSA-N	C24H24F2N4O2	C1CCC(C1)NC(=O)C(C2=CC=C(C=C2)F)N(CC3=CC=C(C=C3)F)C(=O)C4=CC=NN4	InChI=1S/C24H24F2N4O2/c25-18-9-5-16(6-10-18)15-30(24(32)21-13-14-27-29-21)22(17-7-11-19(26)12-8-17)23(31)28-20-3-1-2-4-20/h5-14,20,22H,1-4,15H2,(H,27,29)(H,28,31)				lincs	LSM-16839;	;formula	C24H24F2N4O2
chebi:68895				24-ethylcholesta-4,22-dien-3-one		MKGZDUKUQPPHFM-KBEOWXOMSA-N	C29H46O	InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+/t20-,21?,24+,25-,26+,27+,28+,29-/m1/s1	CCC(C(C)C)\\C=C\\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	(22E,24xi)-stigmasta-4,22-dien-3-one	410.67490		chebi:47788		reaxys	15766024;	;formula	C29H46O;	;pmid	22032651
chebi:9008				salicyluric acid		Salicyluric acid	N-(2-hydroxybenzoyl)glycine	ONJSZLXSECQROL-UHFFFAOYSA-N	InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)	195.17210	C9H9NO4	Salicylurate	OC(=O)CNC(=O)c1ccccc1O	Salicyloylglycine	(2-hydroxybenzamido)acetic acid	N-(2-Hydroxybenzoyl)-glycine	N-Salicyloylglycine	o-Hydroxyhippuric acid		chebi:51569	chebi:16180		wikipedia	Salicyluric_acid;	;kegg	C07588;	;hmdb	HMDB00840;	;formula	C9H9NO4;	;cas	487-54-7;	;pmid	2079643	22770225	6101164	3805574	3216284	2605706	2630630	3385604	7074905	947617	1686904;	;reaxys	2213833
chebi:88367				DG(18:1(11Z)/14:0/0:0)		Diacylglycerol(18:1n7/14:0)	Diacylglycerol	DAG(18:1n7/14:0)	Diglyceride	DG(18:1w7/14:0)	DAG(18:1w7/14:0)	DAG(32:1)	InChI=1S/C35H66O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h13,15,33,36H,3-12,14,16-32H2,1-2H3/b15-13-/t33-/m0/s1	C([C@@](COC(CCCCCCCCC/C=C\\CCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O	Diacylglycerol(18:1/14:0)	(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (11Z)-octadec-11-enoate	DG(18:1n7/14:0)	C35H66O5	SOSGKRNPXYNQLV-ZWOXTJJBSA-N	DG(32:1)	1-Vaccenoyl-2-myristoyl-sn-glycerol	DG(18:1/14:0)	Diacylglycerol(32:1)	566.897	DAG(18:1/14:0)	Diacylglycerol(18:1w7/14:0)		chebi:18035		hmdb	HMDB07182;	;pmid	20671299;	;formula	C35H66O5
chebi:81937				oxadixyl		UWVQIROCRJWDKL-UHFFFAOYSA-N	SAN 371	N-(2,6-dimethylphenyl)-2-methoxy-N-(2-oxo-3-oxazolidinyl)acetamide	Sandofan	278.30370	N-(2,6-dimethylphenyl)-2-methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acetamide	COCC(=O)N(N1CCOC1=O)c1c(C)cccc1C	2-Methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acet-2',6'-xylidide	C14H18N2O4	2-Methoxy-N-(2-oxo-1,3-oxazolidine-3-yl)-acet-2,6-xylidine	M 10797	InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3	SAN 371F		chebi:25698	chebi:35363		pesticides	oxadixyl;	;kegg	C18753;	;formula	C14H18N2O4;	;cas	77732-09-3;	;reaxys	7098783;	;pmid	22702207
chebi:3251				Bz-Arg-OEt		Bz-Arg-OEt	CCOC(=O)[C@@H](CCCNC(N)=N)NC(=O)c1ccccc1	306.36020	C15H22N4O3	InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)/t12-/m1/s1	YQDHCCVUYCIGSW-GFCCVEGCSA-N		chebi:29347	chebi:33308		kegg	C01670;	;formula	C15H22N4O3
chebi:30705				octafluoromolybdate(2-)		[MoF8](2-)	F8Mo	octafluoridomolybdate(VI)	octafluoromolybdate(2-)	octafluoridomolybdate(2-)	InChI=1S/8FH.Mo/h8*1H;/q;;;;;;;;+6/p-8	247.92723	F[Mo--](F)(F)(F)(F)(F)(F)F	USLCTWUOLKNQJC-UHFFFAOYSA-F				gmelin	327003;	;molbase	659;	;formula	F8Mo
chebi:71704				phosphatidylethanolamine 30:0		[H][C@@](COC([*])=O)(COP([O-])(=O)OCC[NH3+])OC([*])=O	phosphatidylethanolamine(30:0)	PE 30:0	PE(30:0)	C35H70NO8P		chebi:64612		formula	C35H70NO8P
chebi:5712				1-hexanamine		InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3	Mono-n-hexylamine	1-aminohexane	101.19000	BMVXCPBXGZKUPN-UHFFFAOYSA-N	C6H15N	CCCCCCN	N-hexylamine	Hexylamine	hexan-1-amine		chebi:17062		cas	111-26-2;	;kegg	C08306;	;knapsack	C00001413;	;reaxys	1731298;	;formula	C6H15N
chebi:116045				1-(4-chlorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C25H33ClN4O4	C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C	InChI=1S/C25H33ClN4O4/c1-16-13-29(3)17(2)15-34-22-12-20(28-25(32)27-19-8-6-18(26)7-9-19)10-11-21(22)24(31)30(4)14-23(16)33-5/h6-12,16-17,23H,13-15H2,1-5H3,(H2,27,28,32)/t16-,17+,23-/m0/s1	489.008	JEYMQXVPUHGLIB-MFEFFIJZSA-N		chebi:24995		lincs	LSM-27501;	;formula	C25H33ClN4O4
chebi:124480				N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-phenylacetamide		516.632	C30H36N4O4	JUTKNILMLORGHM-XJGOYTCSSA-N	C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO	InChI=1S/C30H36N4O4/c1-21-17-34(22(2)20-35)30(37)26-16-25(32-29(36)15-23-7-5-4-6-8-23)9-10-27(26)38-28(21)19-33(3)18-24-11-13-31-14-12-24/h4-14,16,21-22,28,35H,15,17-20H2,1-3H3,(H,32,36)/t21-,22-,28+/m1/s1		chebi:22160		lincs	LSM-35922;	;formula	C30H36N4O4
chebi:48869				3-O-(geranylgeranyl)glycerol 1-phosphate		InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/b20-11+,21-13+,22-15+	C23H41O6P	444.54180	BJLPWUCPFAJINB-FLPKSHQQSA-N	2-hydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yloxy]propyl dihydrogen phosphate	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\COCC(O)COP(O)(O)=O		chebi:24232		formula	C23H41O6P
chebi:105442				3-ethyl-5-[(5-methyl-2-thiophenyl)methylidene]-2-sulfanylidene-4-imidazolidinone		CCN1C(=O)C(=CC2=CC=C(S2)C)NC1=S	XTKQPAZINZWJOW-UHFFFAOYSA-N	252.358	C11H12N2OS2	InChI=1S/C11H12N2OS2/c1-3-13-10(14)9(12-11(13)15)6-8-5-4-7(2)16-8/h4-6H,3H2,1-2H3,(H,12,15)				lincs	LSM-16805;	;formula	C11H12N2OS2
chebi:38720				(S)-thiomalic acid		(2S)-2-sulfanylbutanedioic acid	C4H6O4S	OC(=O)C[C@H](S)C(O)=O	150.15404	InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m0/s1	NJRXVEJTAYWCQJ-REOHCLBHSA-N	(2S)-2-mercaptosuccinic acid		chebi:38705		beilstein	1723546;	;gmelin	1828750;	;formula	C4H6O4S
chebi:101714				LSM-13076		InChI=1S/C30H37N3O3/c1-2-15-32-26-18-33-25(13-12-23(29(33)35)21-9-4-3-5-10-21)28(32)27(24(26)19-34)30(36)31-16-14-20-8-6-7-11-22(20)17-31/h6-9,11-13,24,26-28,34H,2-5,10,14-19H2,1H3/t24-,26-,27+,28+/m0/s1	C30H37N3O3	CCCN1[C@H]2CN3C(=CC=C(C3=O)C4=CCCCC4)[C@@H]1[C@@H]([C@H]2CO)C(=O)N5CCC6=CC=CC=C6C5	KTCZPISMGPPISS-GDWZEYGFSA-N	487.634				lincs	LSM-13076;	;formula	C30H37N3O3
chebi:35056				adenosine 5'-[alpha,beta-methylene]triphosphate		Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)CP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O	InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1	505.20840	C11H18N5O12P3	CAWZRIXWFRFUQB-IOSLPCCCSA-N	5'-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl)adenosine	alpha,beta-Methylene ATP				pdbechem	APC;	;kegg	C13740;	;formula	C11H18N5O12P3
chebi:112751				2-[[5-(4-fluorophenyl)-1-methyl-2-imidazolyl]thio]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone		SCAWTQXZQYFPQG-UHFFFAOYSA-N	InChI=1S/C21H20FN3OS/c1-14-11-16-5-3-4-6-18(16)25(14)20(26)13-27-21-23-12-19(24(21)2)15-7-9-17(22)10-8-15/h3-10,12,14H,11,13H2,1-2H3	CC1CC2=CC=CC=C2N1C(=O)CSC3=NC=C(N3C)C4=CC=C(C=C4)F	381.468	C21H20FN3OS				lincs	LSM-24161;	;formula	C21H20FN3OS
chebi:98185				LSM-9564		InChI=1S/C25H35N3O6/c1-16-21(32-5)14-28(3)25(30)19-8-6-7-17(13-26)23(19)33-15-22-20(31-4)10-9-18(34-22)11-12-27(2)24(16)29/h6-8,16,18,20-22H,9-12,14-15H2,1-5H3/t16-,18+,20+,21-,22-/m0/s1	C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC	C25H35N3O6	XYLRKRISJMFHFX-GPXNVTIDSA-N	473.563		chebi:24995		lincs	LSM-9564;	;formula	C25H35N3O6
chebi:95224				(6R,7S)-7-[[(2R)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)-oxomethyl]amino]-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid		CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O	InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16+,22-/m1/s1	C25H27N9O8S2	645.671	GCFBRXLSHGKWDP-ZMPRRUGASA-N		chebi:16670		lincs	LSM-6526;	;formula	C25H27N9O8S2
chebi:91987				1-[(3-chlorophenyl)methyl]-N,N-diethyl-3-piperidinecarboxamide		InChI=1S/C17H25ClN2O/c1-3-20(4-2)17(21)15-8-6-10-19(13-15)12-14-7-5-9-16(18)11-14/h5,7,9,11,15H,3-4,6,8,10,12-13H2,1-2H3	308.847	C17H25ClN2O	CCN(CC)C(=O)C1CCCN(C1)CC2=CC(=CC=C2)Cl	UPMSIIUPFDIZBD-UHFFFAOYSA-N				lincs	LSM-1956;	;formula	C17H25ClN2O
chebi:107554				3-[(4-ethylsulfonyl-2-nitrophenyl)thio]-4-methyl-1,2,4-triazole		InChI=1S/C11H12N4O4S2/c1-3-21(18,19)8-4-5-10(9(6-8)15(16)17)20-11-13-12-7-14(11)2/h4-7H,3H2,1-2H3	C11H12N4O4S2	CCS(=O)(=O)C1=CC(=C(C=C1)SC2=NN=CN2C)[N+](=O)[O-]	HIKQHKVDDXOZHS-UHFFFAOYSA-N	328.370		chebi:35683		lincs	LSM-18910;	;formula	C11H12N4O4S2
chebi:15540		chebi:9155	chebi:15087	chebi:26686		sinapoyl-CoA		Sinapoyl-CoA	C32H46N7O20P3S	973.73010	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	RBFUWESMWRUGFY-GSNIOFLCSA-N	[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acroyl]-CoA	InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t20-,25-,26-,27+,31-/m1/s1	COc1cc(\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)cc(OC)c1O		chebi:19573		cas	54429-80-0;	;kegg	C00411;	;knapsack	C00007283;	;formula	C32H46N7O20P3S
chebi:124061				N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide		605.788	InChI=1S/C31H47N3O7S/c1-22-19-34(23(2)21-35)31(36)28-18-25(32(4)5)11-16-29(28)41-24(3)10-8-9-17-40-30(22)20-33(6)42(37,38)27-14-12-26(39-7)13-15-27/h11-16,18,22-24,30,35H,8-10,17,19-21H2,1-7H3/t22-,23+,24-,30+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC	C31H47N3O7S	OKIGVZMNGZVCJM-IFVFNEAISA-N		chebi:24995		lincs	LSM-35503;	;formula	C31H47N3O7S
chebi:3430				Carolinianine		CC1=C[C@@H]2[C@H](O)CC[C@H]3N2[C@@H](C[C@@H]2CCCC(=O)N32)C1	YRHGJVCKHYJQQO-JARUQAPTSA-N	Carolinianine	InChI=1S/C16H24N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h8,11-15,19H,2-7,9H2,1H3/t11-,12+,13+,14+,15-/m0/s1	276.375	C16H24N2O2				cas	36101-39-0;	;kegg	C09856;	;knapsack	C00001934;	;formula	C16H24N2O2
chebi:104815				N-[[(3S,9R,10R)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide		OQPYQZIBKYAWRE-XPZOENDESA-N	C35H50N4O6	InChI=1S/C35H50N4O6/c1-24-21-39(25(2)23-40)35(43)30-20-29(37-33(41)27-11-6-5-7-12-27)13-14-31(30)45-26(3)10-8-9-19-44-32(24)22-38(4)34(42)28-15-17-36-18-16-28/h13-18,20,24-27,32,40H,5-12,19,21-23H2,1-4H3,(H,37,41)/t24-,25-,26+,32+/m1/s1	C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4	622.796		chebi:24995		lincs	LSM-16178;	;formula	C35H50N4O6
chebi:99758				LSM-11137		C27H32N2O5S2	C[C@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C4=CC=CS4)[C@@H](C)CO	InChI=1S/C27H32N2O5S2/c1-19-15-29(20(2)17-30)27(31)24-12-7-6-11-23(24)22-10-5-4-9-21(22)18-34-25(19)16-28(3)36(32,33)26-13-8-14-35-26/h4-14,19-20,25,30H,15-18H2,1-3H3/t19-,20-,25+/m0/s1	YEGLVGBFCXLPBD-ZYLNGJIFSA-N	528.687				lincs	LSM-11137;	;formula	C27H32N2O5S2
chebi:131240				3-(4-tert-butylphenoxy)-N-(4,5-dihydrothiazol-2-yl)propanamide		C16H22N2O2S	CC(C)(C)C1=CC=C(C=C1)OCCC(=O)NC2=NCCS2	InChI=1S/C16H22N2O2S/c1-16(2,3)12-4-6-13(7-5-12)20-10-8-14(19)18-15-17-9-11-21-15/h4-7H,8-11H2,1-3H3,(H,17,18,19)	306.425	XGJKKNLSCCQUEF-UHFFFAOYSA-N				lincs	LSM-17160;	;formula	C16H22N2O2S
chebi:106487				1-cyclohexyl-3-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea		C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	500.674	InChI=1S/C28H44N4O4/c1-19-15-32(16-21-10-11-21)20(2)18-36-25-13-12-23(30-28(34)29-22-8-6-5-7-9-22)14-24(25)27(33)31(3)17-26(19)35-4/h12-14,19-22,26H,5-11,15-18H2,1-4H3,(H2,29,30,34)/t19-,20+,26-/m0/s1	C28H44N4O4	LAJHXMOWUUWHRC-UNVFRBQDSA-N		chebi:24995		lincs	LSM-17845;	;formula	C28H44N4O4
chebi:64801				(R)-tetraprenyl-beta-curcumene		tetraprenyl-beta-curcumene	C[C@H](CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)C1=CCC(C)=CC1	1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]cyclohexa-1,4-diene	InChI=1S/C35H56/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-34(8)35-26-24-33(7)25-27-35/h14,16,18,20,22,24,27,34H,9-13,15,17,19,21,23,25-26H2,1-8H3/b29-16+,30-18+,31-20+,32-22+/t34-/m1/s1	C35H56	all-trans-(R)-tetraprenyl-beta-curcumene	JNKLTDAEXGOBGE-NLSUEFBUSA-N	476.81910		chebi:37613		reaxys	19033766;	;pmid	21627333	20085287;	;formula	C35H56;	;metacyc	CPD-14310
chebi:15371		chebi:20179	chebi:1650	chebi:10739		3-oxopristanoyl-CoA		2,6,10,14-3-oxotetramethylpentadecanoyl-CoA	3-oxopristanoyl-coenzyme A	C40H70N7O18P3S	CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-oxopristanoyl-CoA	NQFYRDGBRBDQQG-SVFBWJQPSA-N	InChI=1S/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/t25?,26?,27?,29-,32-,33-,34+,38-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2,6,10,14-tetramethyl-3-oxopentadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}	1062.00746	3-ketopristanoyl-coenzyme A	3-Oxopristanoyl-CoA	2,6,10,14-3-oxotetramethylpentadecanoyl-coenzyme A	3-ketopristanoyl-CoA		chebi:15489	chebi:18100	chebi:33184	chebi:85348		kegg	C07297;	;formula	C40H70N7O18P3S
chebi:77830				2-arachidonoyl-sn-glycero-3-phospho-L-serine(1-)		C26H43NO9P	CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O	2-(5Z,8Z,11Z,14Z)-eicosatetraenoyl-sn-glycero-3-phospho-L-serine	ITIDLBCKKSNAPK-RRJHOXOUSA-M	LPS 0:0/20:4(omega-6)(1-)	(2S,8R,14Z,17Z,20Z,23Z)-2-azaniumyl-8-(hydroxymethyl)-5-oxido-10-oxo-4,6,9-trioxa-5-phosphanonacosa-14,17,20,23-tetraen-1-oate 5-oxide	2-(5Z,8Z,11Z,14Z)-icosatetraenoyl-sn-glycero-3-phospho-L-serine(1-)	544.59520	InChI=1S/C26H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)36-23(20-28)21-34-37(32,33)35-22-24(27)26(30)31/h6-7,9-10,12-13,15-16,23-24,28H,2-5,8,11,14,17-22,27H2,1H3,(H,30,31)(H,32,33)/p-1/b7-6-,10-9-,13-12-,16-15-/t23-,24+/m1/s1		chebi:65214		formula	C26H43NO9P
chebi:127010				(5R,8R)-5,8-bis(phenylmethyl)-3-oxa-1,6,13,14-tetrazabicyclo[9.3.0]tetradeca-11,13-dien-7-one		C1CC2=CN=NN2COC[C@H](NC(=O)[C@H]1CC3=CC=CC=C3)CC4=CC=CC=C4	GCRQLEHINYBJQK-NHCUHLMSSA-N	InChI=1S/C23H26N4O2/c28-23-20(13-18-7-3-1-4-8-18)11-12-22-15-24-26-27(22)17-29-16-21(25-23)14-19-9-5-2-6-10-19/h1-10,15,20-21H,11-14,16-17H2,(H,25,28)/t20-,21-/m1/s1	390.479	C23H26N4O2				lincs	LSM-38573;	;formula	C23H26N4O2
chebi:113221				5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methyl-1-piperidinyl)-4-thiazolone		InChI=1S/C17H20N2O3S/c1-11-5-7-19(8-6-11)17-18-16(21)15(23-17)10-12-3-4-13(20)14(9-12)22-2/h3-4,9-11,20H,5-8H2,1-2H3	332.419	MYJYNGIQDJFHMW-UHFFFAOYSA-N	C17H20N2O3S	CC1CCN(CC1)C2=NC(=O)C(=CC3=CC(=C(C=C3)O)OC)S2		chebi:51683		lincs	LSM-24632;	;formula	C17H20N2O3S
chebi:60204				D-glycero-beta-D-manno-heptose 7-phosphate(2-)		(5R)-5-[(1R)-1-hydroxy-2-(phosphonatooxy)ethyl]-beta-D-lyxopyranose	[H][C@@]1(O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)COP([O-])([O-])=O	InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1	C7H13O10P	SDADNVAZGVDAIM-ZUHYCWGWSA-L	288.14590	D-glycero-beta-D-manno-heptose 7-phosphate		chebi:59955		formula	C7H13O10P
chebi:109545				N-[2-(6-chloro-5-methoxy-1H-indol-3-yl)ethyl]acetamide		C13H15ClN2O2	LUINDDOUWHRIPW-UHFFFAOYSA-N	266.724	InChI=1S/C13H15ClN2O2/c1-8(17)15-4-3-9-7-16-12-6-11(14)13(18-2)5-10(9)12/h5-7,16H,3-4H2,1-2H3,(H,15,17)	CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)Cl		chebi:22160		lincs	LSM-20954;	;formula	C13H15ClN2O2
chebi:120374				2-[(2S,5R,6R)-5-[[(2,5-difluoroanilino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-(4-phenylphenyl)acetamide		C1C[C@H]([C@@H](O[C@@H]1CC(=O)NC2=CC=C(C=C2)C3=CC=CC=C3)CO)NC(=O)NC4=C(C=CC(=C4)F)F	C27H27F2N3O4	InChI=1S/C27H27F2N3O4/c28-19-8-12-22(29)24(14-19)32-27(35)31-23-13-11-21(36-25(23)16-33)15-26(34)30-20-9-6-18(7-10-20)17-4-2-1-3-5-17/h1-10,12,14,21,23,25,33H,11,13,15-16H2,(H,30,34)(H2,31,32,35)/t21-,23+,25-/m0/s1	495.519	VHAZZXZDVYBBQV-PWWKTKHKSA-N				lincs	LSM-31817;	;formula	C27H27F2N3O4
chebi:116618				N'-(5-bromo-2-oxo-3-indolyl)-2-[2-(trifluoromethyl)-1-benzimidazolyl]acetohydrazide		DYXNVRHAFMLLIM-UHFFFAOYSA-N	C18H11BrF3N5O2	InChI=1S/C18H11BrF3N5O2/c19-9-5-6-11-10(7-9)15(16(29)23-11)26-25-14(28)8-27-13-4-2-1-3-12(13)24-17(27)18(20,21)22/h1-7H,8H2,(H,25,28)(H,23,26,29)	C1=CC=C2C(=C1)N=C(N2CC(=O)NNC3=C4C=C(C=CC4=NC3=O)Br)C(F)(F)F	466.212				lincs	LSM-28073;	;formula	C18H11BrF3N5O2
chebi:90524				PI-103		C19H16N4O3	TUVCWJQQGGETHL-UHFFFAOYSA-N	N=1C=CC=C2C1OC=3C2=NC(=NC3N4CCOCC4)C=5C=CC=C(O)C5	InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2	pi-103	348.356	PIK-103	3-[4-(morpholin-4-yl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol				lincs	LSM-1126;	;formula	C19H16N4O3;	;cas	371935-74-9;	;reaxys	11065715;	;pdbechem	X6K;	;pmid	25721419	25575882	20339072	23636326	26121251	25884663	24900786
chebi:37165		chebi:24134	chebi:5249		galactan		(C12H20O11)n	Galactan	galactan	galactans				kegg	C05796	G10534;	;pmid	8154046;	;formula	(C12H20O11)n
chebi:36513				cadinane		(1S,4S,4aS,6S,8aS)-1,6-dimethyl-4-(propan-2-yl)decahydronaphthalene	FZZNNPQZDRVKLU-YTFOTSKYSA-N	C15H28	cadinane	[H][C@@]12CC[C@H](C)C[C@@]1([H])[C@@H](CC[C@@H]2C)C(C)C	(1S,4S,4aS,6S,8aS)-4-isopropyl-1,6-dimethyldecahydronaphthalene	208.38282	InChI=1S/C15H28/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10-15H,5-9H2,1-4H3/t11-,12-,13-,14-,15-/m0/s1				beilstein	1433;	;formula	C15H28
chebi:75832				iron(2+) sulfate (anhydrous)		FeO4S	iron sulfate (1:1)	BAUYGSIQEAFULO-UHFFFAOYSA-L	InChI=1S/Fe.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2	iron(II) sulfate (1:1)	iron(II) sulfate	iron(2+) sulfate (anh.)	ferrous sulfate anhydrous	ferrous sulfate	ferrous sulfate (anh.)	151.90800	Fe(II)SO4	FeSO4	[Fe++].[O-]S([O-])(=O)=O	ferrous sulfate (anhydrous)	iron(2+) sulfate				cas	7720-78-7;	;wikipedia	Iron(II)_sulfate;	;metacyc	CPD0-2386;	;formula	FeO4S;	;reaxys	4933679
chebi:125507				2-(2,5-dimethoxyphenyl)ethanamine		WNCUVUUEJZEATP-UHFFFAOYSA-N	InChI=1S/C10H15NO2/c1-12-9-3-4-10(13-2)8(7-9)5-6-11/h3-4,7H,5-6,11H2,1-2H3	C10H15NO2	181.232	COC1=CC(=C(C=C1)OC)CCN		chebi:51681		lincs	LSM-37012;	;formula	C10H15NO2
chebi:120411				5-amino-1-(2-pyridinyl)-4-pyrazolecarboxylic acid ethyl ester		232.239	UPTKQJLYDVZTKJ-UHFFFAOYSA-N	C11H12N4O2	InChI=1S/C11H12N4O2/c1-2-17-11(16)8-7-14-15(10(8)12)9-5-3-4-6-13-9/h3-7H,2,12H2,1H3	CCOC(=O)C1=C(N(N=C1)C2=CC=CC=N2)N				lincs	LSM-31854;	;formula	C11H12N4O2
chebi:82217				Ethiolate		InChI=1S/C7H15NOS/c1-4-8(5-2)7(9)10-6-3/h4-6H2,1-3H3	WARIWGPBHKPYON-UHFFFAOYSA-N	CCSC(=O)N(CC)CC	161.26500	C7H15NOS		chebi:32876		cas	2941-55-1;	;kegg	C19095;	;formula	C7H15NOS
chebi:118947				2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide		C1CCN(C1)CCNC(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	C22H31F3N4O4	SLCLMSLRMDGYCU-GUDVDZBRSA-N	InChI=1S/C22H31F3N4O4/c23-22(24,25)15-3-5-16(6-4-15)27-21(32)28-18-8-7-17(33-19(18)14-30)13-20(31)26-9-12-29-10-1-2-11-29/h3-6,17-19,30H,1-2,7-14H2,(H,26,31)(H2,27,28,32)/t17-,18-,19-/m1/s1	472.502				lincs	LSM-30396;	;formula	C22H31F3N4O4
chebi:31836				methylphenidate hydrochloride		Concerta	C14H19NO2.HCl	InChI=1S/C14H19NO2.ClH/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12;/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3;1H	Ritalin	methylphenidylacetate hydrochloride	JUMYIBMBTDDLNG-UHFFFAOYSA-N	methylphenidate HCl	Metadate	[Cl-].COC(=O)C(C1CCCC[NH2+]1)c1ccccc1	269.76684	2-(2-methoxy-2-oxo-1-phenylethyl)piperidinium chloride	Centedrin				cas	298-59-9;	;beilstein	6492989;	;kegg	D01296;	;formula	C14H19NO2.HCl
chebi:95382				(2R,3R,4S)-1-ethylsulfonyl-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		398.452	UCQARJGLVBPITC-PWRODBHTSA-N	CCS(=O)(=O)N1[C@@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C#CC3=CC=CC=C3F)CO	InChI=1S/C21H19FN2O3S/c1-2-28(26,27)24-19(13-23)21(20(24)14-25)17-11-8-15(9-12-17)7-10-16-5-3-4-6-18(16)22/h3-6,8-9,11-12,19-21,25H,2,14H2,1H3/t19-,20+,21+/m0/s1	C21H19FN2O3S				lincs	LSM-6761;	;formula	C21H19FN2O3S
chebi:121906				5-(4-bromophenyl)-2-phenyl-7-pyrazolo[1,5-a]pyrimidinamine		C18H13BrN4	InChI=1S/C18H13BrN4/c19-14-8-6-13(7-9-14)15-10-17(20)23-18(21-15)11-16(22-23)12-4-2-1-3-5-12/h1-11H,20H2	C1=CC=C(C=C1)C2=NN3C(=CC(=NC3=C2)C4=CC=C(C=C4)Br)N	ZARNPRLVNXTAQH-UHFFFAOYSA-N	365.227				lincs	LSM-33349;	;formula	C18H13BrN4
chebi:94258				3-[[4-(2,3-dimethylphenyl)-1-piperazinyl]-oxomethyl]-N,N-dimethylbenzenesulfonamide		401.524	C21H27N3O3S	LLVSVPLTBJKUOS-UHFFFAOYSA-N	InChI=1S/C21H27N3O3S/c1-16-7-5-10-20(17(16)2)23-11-13-24(14-12-23)21(25)18-8-6-9-19(15-18)28(26,27)22(3)4/h5-10,15H,11-14H2,1-4H3	CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C3=CC(=CC=C3)S(=O)(=O)N(C)C)C				lincs	LSM-4881;	;formula	C21H27N3O3S
chebi:120384				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3-oxanyl]cyclobutanecarboxamide		InChI=1S/C21H30N2O4/c1-14(15-6-3-2-4-7-15)22-20(25)12-17-10-11-18(19(13-24)27-17)23-21(26)16-8-5-9-16/h2-4,6-7,14,16-19,24H,5,8-13H2,1H3,(H,22,25)(H,23,26)/t14-,17+,18-,19+/m1/s1	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@@H](O2)CO)NC(=O)C3CCC3	PHXITHQOKRDDQC-FDPIWHGQSA-N	C21H30N2O4	374.475				lincs	LSM-31827;	;formula	C21H30N2O4
chebi:9173				slaframine		(-)-Slaframine	InChI=1S/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3/t8-,9?,10-/m0/s1	198.26210	YYIUHLPAZILPSG-SMILAEQMSA-N	(1S,6S)-6-aminooctahydroindolizin-1-yl acetate	CC(=O)O[C@H]1CCN2C[C@@H](N)CCC12	C10H18N2O2		chebi:47622		wikipedia	Slaframine;	;kegg	C06185;	;formula	C10H18N2O2;	;cas	20084-93-9;	;pmid	8655443	3588504	3793651	7601787;	;reaxys	4351925
chebi:52646				leptomycin B		Antibiotic CL 1957A	(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid	LMB	InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1	Antibiotic CI 940	antibiotic ATS 1287B	YACHGFWEQXFSBS-XYERBDPFSA-N	CC\\C(\\C=C\\[C@@H]1OC(=O)C=C[C@@H]1C)=C\\[C@H](C)C\\C=C\\C(\\C)=C\\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\\C(C)=C\\C(O)=O	ATS 1287B	540.73060	Antibiotic PD 114720	C33H48O6		chebi:52651		beilstein	7958583	8299374;	;cas	87081-35-4;	;pmid	10430904	6874586	16964287	11134317	12468543	10421839	9683540;	;formula	C33H48O6;	;reaxys	8299374
chebi:57312				(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4-)		C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA tetraanion	(2S,3S)-3-hydroxy-2-methylbutanoyl-coenzyme A(4-)	(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}	C26H40N7O18P3S	InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13-,14-,15+,18+,19+,20-,24+/m0/s1	PEKYNTFSOBAABV-LQUDNSJZSA-J	863.61800		chebi:58342		formula	C26H40N7O18P3S
chebi:60849				(2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion		InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1	(5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylate	(5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxyate	XBTXTLKLSHACSS-WDSKDSINSA-N	155.15130	(5S,6S)-6-ammonio-5-hydroxycyclohexa-1,3-diene-1-carboxylate	(2S,3S)-2-amino-2,3-dihydro-3-hydroxybenzoic acid zwitterion	C7H9NO3	[NH3+][C@@H]1[C@@H](O)C=CC=C1C([O-])=O		chebi:60847		pmid	15449932	15545603	16719720	19053436;	;formula	C7H9NO3;	;metacyc	CPD-9518
chebi:106277				N-[[(2R,3R)-8-(2-cyclopentylethynyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-4-pyridinecarboxamide		OOKFQDXWWBGNFU-FHAGJXEFSA-N	InChI=1S/C28H34N4O4/c1-19-16-32(20(2)18-33)28(35)24-14-22(9-8-21-6-4-5-7-21)15-30-26(24)36-25(19)17-31(3)27(34)23-10-12-29-13-11-23/h10-15,19-21,25,33H,4-7,16-18H2,1-3H3/t19-,20-,25+/m1/s1	C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3CCCC3)O[C@H]1CN(C)C(=O)C4=CC=NC=C4)[C@H](C)CO	490.595	C28H34N4O4		chebi:25529		lincs	LSM-17638;	;formula	C28H34N4O4
chebi:43945				medronic acid		CH6O6P2	acide medronique	OP(O)(=O)CP(O)(O)=O	Methylenediphosphonic acid	methanediphosphonic acid	medronic acid	176.00230	Methylene-1,1-bisphosphonic acid	acidum medronicum	MBKDYNNUVRNNRF-UHFFFAOYSA-N	methylenebis(phosphonic acid)	methanediylbis(phosphonic acid)	methanebisphosphonic acid	InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)	acido medronico		chebi:77383		wikipedia	Medronic_acid;	;pdbechem	MDN;	;kegg	D04887;	;formula	CH6O6P2;	;cas	1984-15-2;	;metacyc	CPD-3731;	;pmid	20630180;	;reaxys	1708494
chebi:114899				2-(1-benzo[e]benzofuranyl)-N-[4-methoxy-3-(4-morpholinylsulfonyl)phenyl]acetamide		InChI=1S/C25H24N2O6S/c1-31-21-9-7-19(15-23(21)34(29,30)27-10-12-32-13-11-27)26-24(28)14-18-16-33-22-8-6-17-4-2-3-5-20(17)25(18)22/h2-9,15-16H,10-14H2,1H3,(H,26,28)	C25H24N2O6S	YOCUYKUAUSSWQB-UHFFFAOYSA-N	COC1=C(C=C(C=C1)NC(=O)CC2=COC3=C2C4=CC=CC=C4C=C3)S(=O)(=O)N5CCOCC5	480.535				lincs	LSM-26362;	;formula	C25H24N2O6S
chebi:31814				Melinamide		Melinamide	C26H41NO				cas	14417-88-0;	;kegg	D01202;	;formula	C26H41NO
chebi:3004				Beiwutine		647.711	Beiwutine	C32H43NO12	GPTAWZLFSGYZGC-JDMPSTDXSA-N	InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/t18-,19+,20+,21+,22-,23+,24?,25+,26-,27+,29+,30-,31+,32-,33+/m1/s1	COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@H](C[C@H]2O)OC)[C@]1(O)C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC		chebi:36054		cas	76918-93-9;	;kegg	C08663;	;knapsack	C00001619;	;formula	C32H43NO12
chebi:107368				2-(4-propylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]-4-quinolinecarboxamide		473.589	VJENYQKWQQOXAZ-UHFFFAOYSA-N	InChI=1S/C27H27N3O3S/c1-2-5-19-8-12-21(13-9-19)26-18-24(23-6-3-4-7-25(23)30-26)27(31)29-17-16-20-10-14-22(15-11-20)34(28,32)33/h3-4,6-15,18H,2,5,16-17H2,1H3,(H,29,31)(H2,28,32,33)	C27H27N3O3S	CCCC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NCCC4=CC=C(C=C4)S(=O)(=O)N				lincs	LSM-18722;	;formula	C27H27N3O3S
chebi:8397				Prenylamine		Prenylamine	C24H27N				cas	390-64-7;	;kegg	D02383;	;formula	C24H27N
chebi:37713		chebi:4218	chebi:21964		O-phospho-D-serine		185.07252	N[C@H](COP(O)(O)=O)C(O)=O	C3H8NO6P	BZQFBWGGLXLEPQ-UWTATZPHSA-N	D-O-Phosphoserine	InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1	O-phosphono-D-serine	(2R)-2-amino-3-(phosphonooxy)propanoic acid		chebi:37712		beilstein	1726827;	;gmelin	1876423;	;kegg	C02532;	;reaxys	1726827;	;formula	C3H8NO6P
chebi:92060				benzoic acid [(2R,3S)-5,7-dibenzoyloxy-2-(3,4-dibenzoyloxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl] ester		810.800	C1[C@@H]([C@H](OC2=CC(=CC(=C21)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)C5=CC(=C(C=C5)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8	RFKGHGMSJVVYTB-YWPUXERESA-N	C50H34O11	InChI=1S/C50H34O11/c51-46(32-16-6-1-7-17-32)56-38-29-41-39(42(30-38)59-48(53)34-20-10-3-11-21-34)31-44(61-50(55)36-24-14-5-15-25-36)45(57-41)37-26-27-40(58-47(52)33-18-8-2-9-19-33)43(28-37)60-49(54)35-22-12-4-13-23-35/h1-30,44-45H,31H2/t44-,45+/m0/s1				lincs	LSM-2051;	;formula	C50H34O11
chebi:64228				tunicamycin A0		(5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(11-methyldodec-2-enamido)-beta-D-galactopyranos-6-yl]uridine	(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-11-methyldodec-2-enamide	C36H58N4O16	[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\\C=C\\CCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O	802.86290	tunicamycin I	InChI=1S/C36H58N4O16/c1-17(2)11-9-7-5-4-6-8-10-12-22(44)38-25-29(49)26(46)20(53-35(25)56-34-24(37-18(3)42)28(48)27(47)21(16-41)54-34)15-19(43)32-30(50)31(51)33(55-32)40-14-13-23(45)39-36(40)52/h10,12-14,17,19-21,24-35,41,43,46-51H,4-9,11,15-16H2,1-3H3,(H,37,42)(H,38,44)(H,39,45,52)/b12-10+/t19-,20-,21-,24-,25-,26+,27-,28-,29-,30+,31-,32-,33-,34-,35+/m1/s1	FIIRBPHYBLFBSD-MZPZZZQLSA-N		chebi:33838		pmid	7061468;	;formula	C36H58N4O16
chebi:70058				Landomycin U		YRKOZTVIWRDMRF-NPDOFNKVSA-N	1,11-Dihydroxy-3-methyl-7,12-dioxo-7,12-dihydro-8-tetraphenyl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-{(2S,5S,6S)-5-[(2,6-dideoxy-4-O-{2,6-dideoxy-3-O-[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]- beta-D-arabino-hexopyranosyl}-beta-D-arabino-hexopyranosyl)oxy]-6-methyltetrahydro-2H-pyran-2-yl}-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranoside	InChI=1S/C55H72O21/c1-22-16-29-8-9-30-47(46(29)33(58)17-22)53(64)48-32(57)10-12-37(49(48)52(30)63)72-43-19-35(60)55(28(7)70-43)76-45-21-39(51(62)26(5)68-45)74-41-15-13-36(24(3)66-41)71-42-18-34(59)54(27(6)69-42)75-44-20-38(50(61)25(4)67-44)73-40-14-11-31(56)23(2)65-40/h8-10,12,16-17,23-28,31,34-36,38-45,50-51,54-62H,11,13-15,18-21H2,1-7H3/t23-,24-,25+,26+,27+,28+,31-,34+,35+,36-,38+,39+,40-,41-,42-,43-,44-,45-,50+,51+,54+,55+/m0/s1	C55H72O21	1069.14760	[H][C@@]1(C[C@@H](O)[C@H](O[C@@]2([H])C[C@@]([H])(O[C@H]3CC[C@H](O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1ccc(O)c2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12				pmid	21188999;	;formula	C55H72O21
chebi:85404				3-dehydrocarnityl CoA(3-)		905.68000	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[N+](C)(C)C	InChI=1S/C28H47N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-15,17,21-23,27,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-3/t17-,21-,22-,23+,27-/m1/s1	3-dehydrocarnityl-CoA	QNOIWONXQXNHSB-SVHODSNWSA-K	C28H44N8O18P3S				pmid	19406895;	;formula	C28H44N8O18P3S
chebi:60402				Ins-1-P-Cer(d18:0/24:0)		inositol-P-ceramide-A (C24)	C48H96NO11P	IPC-1 (C24)	InChI=1S/C48H96NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(51)49-40(41(50)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-59-61(57,58)60-48-46(55)44(53)43(52)45(54)47(48)56/h40-41,43-48,50,52-56H,3-39H2,1-2H3,(H,49,51)(H,57,58)/t40-,41+,43-,44-,45+,46+,47+,48-/m0/s1	(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl 1D-myo-inositol hydrogen phosphate	894.24970	SJUUDDANVVUTJD-LOTZUYGHSA-N	inositol-P-ceramide-A (18:0/24:0)	IPC-A (C24)	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC	(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate		chebi:60245		pmid	9368039;	;formula	C48H96NO11P
chebi:89592				PC(18:1(9Z)/24:1(15Z))		GPCho(42:2)	Phosphatidylcholine(18:1n9/24:1n9)	trimethyl(2-{[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)azanium	Lecithin	GPCho(18:1/24:1)	Phosphatidylcholine(18:1w9/24:1w9)	C([C@@](COC(CCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCCCCCCCC/C=C\\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h20-22,28,48H,6-19,23-27,29-47H2,1-5H3/b22-20-,28-21-/t48-/m1/s1	PC(18:1w9/24:1w9)	GPCho(18:1w9/24:1w9)	Phosphatidylcholine(18:1/24:1)	Phosphatidylcholine(42:2)	C50H96NO8P	VTFFKKZKTDVMKI-JXSZFMCPSA-N	870.275	GPCho(18:1n9/24:1n9)	PC(18:1/24:1)	1-Oleoyl-2-nervonoyl-sn-glycero-3-phosphocholine	PC aa C42:2	PC(42:2)	PC(18:1n9/24:1n9)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB08125;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C50H96NO8P;	;pmid	24023812
chebi:80887				Phellopterin		BMLZFLQMBMYVHG-UHFFFAOYSA-N	InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15-12(7-9-20-15)14(19-3)11-4-5-13(18)22-16(11)17/h4-7,9H,8H2,1-3H3	C17H16O5	300.30590	COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12				cas	2543-94-4;	;kegg	C17047;	;formula	C17H16O5
chebi:91493				3-[(3,4-dichlorophenyl)methylamino]propyl-(diethoxymethyl)phosphinic acid		CCOC(OCC)P(=O)(CCCNCC1=CC(=C(C=C1)Cl)Cl)O	GJZVQXWEIYRHBE-UHFFFAOYSA-N	C15H24Cl2NO4P	InChI=1S/C15H24Cl2NO4P/c1-3-21-15(22-4-2)23(19,20)9-5-8-18-11-12-6-7-13(16)14(17)10-12/h6-7,10,15,18H,3-5,8-9,11H2,1-2H3,(H,19,20)	384.236		chebi:23697		lincs	LSM-1264;	;formula	C15H24Cl2NO4P
chebi:17846		chebi:25484	chebi:7483	chebi:44288	chebi:25488	chebi:14640		(S)-naringenin		(-)-(2S)-Naringenin	(S)-2,3-dihydo-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	naringetol	C15H12O5	InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1	salipurpol	4',5,7-Trihydroxyflavanone	Naringenin	(2S)-Naringenin	(-)-(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one	NARINGENIN	Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1	FTVWIRXFELQLPI-ZDUSSCGKSA-N	pelargidanon	(S)-naringenin	272.25280	(-)-(2S)-naringenin	4',5,7-trihydroxyflavanone		chebi:50202		wikipedia	Naringenin;	;pdbechem	NAR;	;kegg	C00509;	;formula	C15H12O5;	;lipid_maps_instance	LMPK12140001;	;cas	480-41-1;	;metacyc	NARINGENIN-CMPD;	;knapsack	C00000982;	;reaxys	90699;	;hmdb	HMDB02670;	;drugbank	DB03467;	;pmid	17664077	11093936
chebi:51886				BODIPY FL		InChI=1S/C14H15BF2N2O2/c1-9-7-10(2)18-13(9)8-12-4-3-11(5-6-14(20)21)19(12)15(18,16)17/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)	BJDJEJIINKBPHY-UHFFFAOYSA-N	4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionic acid	292.08899	Cc1cc(C)n2c1C=C1C=CC(CCC(O)=O)=[N+]1[B-]2(F)F	(3-{5-[(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)methyl]-1H-pyrrol-2-yl-kappaN}propanoato)(difluoro)boron	C14H15BF2N2O2		chebi:25384		beilstein	9347491;	;formula	C14H15BF2N2O2
chebi:105769				LSM-17131		CCN(CC)C1=NC(=CC2=CC=C(C=C2)OC)C(=O)N1C3=CC=CC=C3	C21H23N3O2	InChI=1S/C21H23N3O2/c1-4-23(5-2)21-22-19(15-16-11-13-18(26-3)14-12-16)20(25)24(21)17-9-7-6-8-10-17/h6-15H,4-5H2,1-3H3	349.427	IZAHLKFCTZZZKP-UHFFFAOYSA-N				lincs	LSM-17131;	;formula	C21H23N3O2
chebi:15740		chebi:24081	chebi:14276		formate		aminate	HCO2 anion	[H]C([O-])=O	formic acid, ion(1-)	methanoate	InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1	hydrogen carboxylate	BDAGIHXWWSANSR-UHFFFAOYSA-M	CHO2	formylate	formiate	formate	45.01744		chebi:35757		wikipedia	Formate;	;beilstein	1901205;	;kegg	C00058;	;hmdb	HMDB00142;	;gmelin	1006;	;formula	CHO2;	;um-bbd_compid	c0106;	;cas	71-47-6;	;metacyc	FORMATE;	;reaxys	1901205;	;pmid	3946945	17190852
chebi:81092				Isomatrine		O=C1CCC[C@@H]2[C@@H]3CCCN4CCC[C@H](CN12)[C@H]34	248.36390	InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13-,15-/m1/s1	C15H24N2O	ZSBXGIUJOOQZMP-QVHKTLOISA-N				kegg	C17442;	;formula	C15H24N2O
chebi:4885				ethionamide		2-ethylpyridine-4-carbothioamide	2-ethyl-4-thiopyridylamide	Etioniamid	AEOCXXJPGCBFJA-UHFFFAOYSA-N	Trecator	Ethioniamide	Etionamide	ethionamidum	Ethyonomide	C8H10N2S	Etionamid	InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)	Ethylisothiamide	Ethionamide	ETH	etionamida	CCc1cc(ccn1)C(N)=S	Ethinamide	ethionamide	166.24448	ETP				wikipedia	Ethionamide;	;beilstein	116474;	;lincs	LSM-5620;	;kegg	D00591	C07665;	;hmdb	HMDB14747;	;formula	C8H10N2S;	;patent	GB800250;	;cas	536-33-4;	;drugbank	DB00609;	;pmid	14651620	15673755	15850780;	;reaxys	116474
chebi:36900				bromine(1+)		bromine cation	InChI=1S/Br/q+1	[Br+]	bromine(I) cation	Br	SOUPRKFYMHZDHZ-UHFFFAOYSA-N	79.90400	bromine(1+)	bromine(1+) ion		chebi:36896		cas	22541-56-6;	;formula	Br
chebi:70403				citrinalin A		454.53870	InChI=1S/C25H31N3O5/c1-22(2)11-16(29)19-17(33-22)8-7-15-20(19)26-21(30)25(15)12-24(28(31)32)13-27-9-5-6-14(27)10-18(24)23(25,3)4/h7-8,14,18H,5-6,9-13H2,1-4H3,(H,26,30)/p+1/t14-,18+,24+,25-/m0/s1	QVBARITWSQCBBV-DTKOROOESA-O	C25H32N3O5	[H][C@@]12CCC[NH+]1C[C@@]1(C[C@]3(C(=O)Nc4c5C(=O)CC(C)(C)Oc5ccc34)C(C)(C)[C@@]1([H])C2)[N+]([O-])=O				pmid	21053938;	;formula	C25H32N3O5
chebi:3138				Bleekerine		TWZUULCDVYYPNU-NOLJZWGESA-N	InChI=1S/C23H24N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h5-6,8-9,11-12,14,16H,7,10H2,1-4H3/t12-,14-,16-/m0/s1	C23H24N2O5	COC(=O)C1=CO[C@@H](C)[C@@H]2C[n+]3ccc4c([n-]c5cc(OC)c(OC)cc45)c3C[C@H]12	408.448	Bleekerine				cas	41758-43-4;	;kegg	C09046;	;formula	C23H24N2O5
chebi:66054				hyperinol A		InChI=1S/C30H46O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h19-23,31H,1,8-17H2,2-7H3/t19-,20+,21-,22+,23-,26+,27-,28+,29+,30+/m1/s1	454.68440	NQOAWWBALMIYHN-DVOQMTHLSA-N	[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]45OC(=O)[C@@]6(CCC(=C)[C@@H](C)[C@@]46[H])CC[C@@]35C)[C@@]1(C)CC[C@H](O)C2(C)C	C30H46O3	3beta-hydroxy-20(30)-taraxastene-28,13beta-olide	(3beta,19alpha)-3-hydroxy-13,28-epoxyurs-20(30)-en-28-one		chebi:37581	chebi:35681		reaxys	10503874;	;formula	C30H46O3;	;pmid	16880649
chebi:94587				5-(dimethylaminohydrazinylidene)-4-imidazolecarboxamide		C6H10N6O	OMJKFYKNWZZKTK-UHFFFAOYSA-N	InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)	CN(C)NN=C1C(=NC=N1)C(=O)N	182.183				lincs	LSM-5487;	;formula	C6H10N6O
chebi:92199				2-(4,5-dihydro-1H-imidazol-2-yl)quinoxaline		C11H10N4	InChI=1S/C11H10N4/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,7H,5-6H2,(H,12,13)	C1CN=C(N1)C2=NC3=CC=CC=C3N=C2	MQSSFHXQKUSFIW-UHFFFAOYSA-N	198.224				lincs	LSM-2238;	;formula	C11H10N4
chebi:17408		chebi:14613	chebi:2465	chebi:18994	chebi:25377		monoglyceride		monoglycerides	a monoacylglycerol	monoacylglycerols	Monoglyceride	Monoacylglycerol	C(O*)C(O*)CO*	Glyceride	Acylglycerol	mono-O-acylglycerols		chebi:47778		kegg	C15590	C01885;	;formula	;	;lipid_maps_class	LMGL0101
chebi:83921				(S)-fenbuconazole		Clc1ccc(CC[C@](Cn2cncn2)(C#N)c2ccccc2)cc1	RQDJADAKIFFEKQ-LJQANCHMSA-N	C19H17ClN4	336.81800	(2S)-4-(4-chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butanenitrile	InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2/t19-/m1/s1		chebi:83920		formula	C19H17ClN4
chebi:58801				3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4-)		InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-4,10,13-14,16-17,20-22,26,36,38-39H,5-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t16?,17-,20-,21-,22+,26-/m1/s1	885.62400	QDXKTBIXZUTNGC-CRVKRRNDSA-J	3-hydroxycyclohexa-1,5-diene-1-carbonyl-coenzyme A(4-)	C28H38N7O18P3S	CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC(O)CC=C1	3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA tetraanion	3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxycyclohexa-1,5-diene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}	3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA		chebi:58342		formula	C28H38N7O18P3S
chebi:103041				(2S,3S,4R)-1-ethylsulfonyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile		C19H19FN2O3S	374.431	CCS(=O)(=O)N1[C@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CC(=CC=C3)F)CO	InChI=1S/C19H19FN2O3S/c1-2-26(24,25)22-17(11-21)19(18(22)12-23)14-8-6-13(7-9-14)15-4-3-5-16(20)10-15/h3-10,17-19,23H,2,12H2,1H3/t17-,18+,19+/m1/s1	FWARPLPHHGVTHJ-QYZOEREBSA-N				lincs	LSM-14387;	;formula	C19H19FN2O3S
chebi:47178				2-(5-chlorothiophen-2-yl)-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}ethanesulfonamide		2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFONAMIDE	C17H24ClN3O5S2	2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}ethanesulfonamide	449.97438		chebi:35358	chebi:74223		pdbechem	894;	;formula	C17H24ClN3O5S2
chebi:4153				D-galactopyranuronic acid		D-Galacturonic acid	InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1	194.13940	C6H10O7	OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O	AEMOLEFTQBMNLQ-YMDCURPLSA-N	D-galactopyranuronic acid		chebi:18024		wikipedia	D-Galacturonic_acid;	;beilstein	1427739;	;kegg	C00333;	;gmelin	1421108;	;formula	C6H10O7;	;cas	685-73-4;	;reaxys	1427739;	;pmid	24419616	23495718	22728241	24761643	23042175	7540499;	;knapsack	C00001120;	;metacyc	D-Galactopyranuronate
chebi:103467				1-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea		LMYACBAJSFEPOG-BXWHCVCYSA-N	C35H47N5O5	617.780	C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4	InChI=1S/C35H47N5O5/c1-25-21-40(26(2)24-41)34(42)31-20-30(38-35(43)37-29-11-6-5-7-12-29)13-14-32(31)45-27(3)10-8-9-19-44-33(25)23-39(4)22-28-15-17-36-18-16-28/h5-7,11-18,20,25-27,33,41H,8-10,19,21-24H2,1-4H3,(H2,37,38,43)/t25-,26-,27-,33-/m1/s1		chebi:24995		lincs	LSM-14811;	;formula	C35H47N5O5
chebi:105820				N-[(2,4-dimethoxyphenyl)methylideneamino]-2-[2-[3-(trifluoromethyl)anilino]-4-thiazolyl]acetamide		COC1=CC(=C(C=C1)C=NNC(=O)CC2=CSC(=N2)NC3=CC=CC(=C3)C(F)(F)F)OC	InChI=1S/C21H19F3N4O3S/c1-30-17-7-6-13(18(10-17)31-2)11-25-28-19(29)9-16-12-32-20(27-16)26-15-5-3-4-14(8-15)21(22,23)24/h3-8,10-12H,9H2,1-2H3,(H,26,27)(H,28,29)	KEWQTTXJFFTKFZ-UHFFFAOYSA-N	464.463	C21H19F3N4O3S				lincs	LSM-17181;	;formula	C21H19F3N4O3S
chebi:85699				diacylglycerol 36:4		DG(36:4)	616.9542	C39H68O5	[*]OCC(CO[*])O[*]	diacylglycerol (36:4)		chebi:18035		formula	C39H68O5
chebi:91319				phosphatidylethanolamine O-39:5		[C@](CO*)(O*)([H])COP(OCCN)(=O)O	766.0823	C44H80NO7P	PE O-39:5		chebi:68520		formula	C44H80NO7P
chebi:121627				5-[2-(4-chlorophenyl)-4-methyl-5-thiazolyl]-3-(3-fluorophenyl)-5-methyl-4H-isoxazole		CC1=C(SC(=N1)C2=CC=C(C=C2)Cl)C3(CC(=NO3)C4=CC(=CC=C4)F)C	386.872	C20H16ClFN2OS	InChI=1S/C20H16ClFN2OS/c1-12-18(26-19(23-12)13-6-8-15(21)9-7-13)20(2)11-17(24-25-20)14-4-3-5-16(22)10-14/h3-10H,11H2,1-2H3	RTHUBEBPNXGEJZ-UHFFFAOYSA-N				lincs	LSM-33070;	;formula	C20H16ClFN2OS
chebi:83694				(S)-nuarimol		C17H12ClFN2O	314.74100	InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H/t17-/m0/s1	(S)-(2-chlorophenyl)(4-fluorophenyl)pyrimidin-5-ylmethanol	O[C@@](c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl	SAPGTCDSBGMXCD-KRWDZBQOSA-N		chebi:83695		pmid	22955670	18810736;	;formula	C17H12ClFN2O
chebi:96704				LSM-8083		487.614	InChI=1S/C25H33N3O5S/c1-5-7-20-9-10-24-22(12-20)33-23(18(2)15-28(19(3)17-29)34(24,31)32)16-27(4)25(30)13-21-8-6-11-26-14-21/h5-12,14,18-19,23,29H,13,15-17H2,1-4H3/t18-,19-,23-/m1/s1	JSQMQZOUAVKGAV-DNVFCKCGSA-N	C25H33N3O5S	CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](O2)CN(C)C(=O)CC3=CN=CC=C3)C)[C@H](C)CO				lincs	LSM-8083;	;formula	C25H33N3O5S
chebi:97255				1-[(2S,3R,6S)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea		C20H28FN5O3	405.467	CCCNC(=O)N[C@@H]1CC[C@H](O[C@@H]1CO)CCN2C=C(N=N2)C3=CC(=CC=C3)F	InChI=1S/C20H28FN5O3/c1-2-9-22-20(28)23-17-7-6-16(29-19(17)13-27)8-10-26-12-18(24-25-26)14-4-3-5-15(21)11-14/h3-5,11-12,16-17,19,27H,2,6-10,13H2,1H3,(H2,22,23,28)/t16-,17+,19+/m0/s1	BSYBIQMXMHXRRQ-YQVWRLOYSA-N				lincs	LSM-8634;	;formula	C20H28FN5O3
chebi:118470				2-fluoro-N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2-oxanyl]ethyl]benzamide		C23H25F4N3O4	C1C[C@@H]([C@@H](O[C@@H]1CCNC(=O)C2=CC=CC=C2F)CO)NC(=O)NC3=CC=C(C=C3)C(F)(F)F	483.457	VDBDKUPLXIXHLN-VDGAXYAQSA-N	InChI=1S/C23H25F4N3O4/c24-18-4-2-1-3-17(18)21(32)28-12-11-16-9-10-19(20(13-31)34-16)30-22(33)29-15-7-5-14(6-8-15)23(25,26)27/h1-8,16,19-20,31H,9-13H2,(H,28,32)(H2,29,30,33)/t16-,19-,20-/m0/s1				lincs	LSM-29919;	;formula	C23H25F4N3O4
chebi:111145				1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H](CCCCO1)C)[C@H](C)CO)C	XLNHBFSEXGTYPK-PKWXPSSRSA-N	C33H48N4O7	InChI=1S/C33H48N4O7/c1-6-14-36(5)19-31-22(2)18-37(23(3)20-38)32(39)27-16-25(10-12-28(27)44-24(4)9-7-8-15-41-31)34-33(40)35-26-11-13-29-30(17-26)43-21-42-29/h10-13,16-17,22-24,31,38H,6-9,14-15,18-21H2,1-5H3,(H2,34,35,40)/t22-,23+,24-,31-/m0/s1	612.758		chebi:24995		lincs	LSM-22588;	;formula	C33H48N4O7
chebi:90604				L-threonine 2-naphthylamide		244.290	N-naphthalen-2-yl-L-threoninamide	N-threonyl-2-aminonaphthalene	N-(beta-naphthyl)-L-threoninamide	C14H16N2O2	UJFAUIPJOQKLMK-RNCFNFMXSA-N	(2S,3R)-2-amino-3-hydroxy-N-(naphthalen-2-yl)butanamide	N-(2-naphthyl)-L-threoninamide	O=C(NC=1C=CC2=C(C1)C=CC=C2)[C@@H](N)[C@H](O)C	L-threonine beta-naphthylamide	InChI=1S/C14H16N2O2/c1-9(17)13(15)14(18)16-12-7-6-10-4-2-3-5-11(10)8-12/h2-9,13,17H,15H2,1H3,(H,16,18)/t9-,13+/m1/s1		chebi:22475	chebi:88330		reaxys	9404033;	;formula	C14H16N2O2
chebi:121786				6,7-dimethyl-2H-pyrazolo[3,4-b]quinolin-3-amine		XSYYLQJMAAYYFC-UHFFFAOYSA-N	212.251	C12H12N4	CC1=CC2=CC3=C(NN=C3N=C2C=C1C)N	InChI=1S/C12H12N4/c1-6-3-8-5-9-11(13)15-16-12(9)14-10(8)4-7(6)2/h3-5H,1-2H3,(H3,13,14,15,16)				lincs	LSM-33229;	;formula	C12H12N4
chebi:88870				2'-Hydroxyacetanilide		N-(2-hydroxyphenyl)ethanimidic acid	C8H9NO2	ADVGKWPZRIDURE-UHFFFAOYSA-N	151.163	InChI=1S/C8H9NO2/c1-6(10)9-7-4-2-3-5-8(7)11/h2-5,11H,1H3,(H,9,10)	CC(=NC1=CC=CC=C1O)O				hmdb	HMDB61919;	;pmid	4347712	3508090	2868865	24421258	4720874	16349759	639067	815562	2612521	4026876;	;formula	C8H9NO2
chebi:34351				3alpha,11beta-Dihydroxy-5beta-androstane-17-one		C19H30O3	11beta-Hydroxyetiocholanolone	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O	306.440	3alpha,11beta-Dihydroxy-5beta-androstane-17-one	InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12-,13+,14+,15+,17-,18+,19+/m1/s1	PIXFHVWJOVNKQK-DLAZEALESA-N				cas	739-26-4;	;kegg	C14553;	;formula	C19H30O3
chebi:82955				2-ethylhydracrylate		InChI=1S/C5H10O3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1	2-(hydroxymethyl)butanoate	ZMZQVAUJTDKQGE-UHFFFAOYSA-M	CCC(CO)C([O-])=O	3-hydroxy-2-ethylpropionate	3-hydroxy-2-ethylpropanoate	117.12370	C5H9O3	2-(hydroxymethyl)butyrate		chebi:59835		formula	C5H9O3
chebi:117178				2-[8-[(2,6-dimethyl-4-morpholinyl)methyl]-1,3-dimethyl-2,6-dioxo-7-purinyl]acetic acid ethyl ester		InChI=1S/C18H27N5O5/c1-6-27-14(24)10-23-13(9-22-7-11(2)28-12(3)8-22)19-16-15(23)17(25)21(5)18(26)20(16)4/h11-12H,6-10H2,1-5H3	LZBHZRCIZJRQGZ-UHFFFAOYSA-N	C18H27N5O5	CCOC(=O)CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CC(OC(C3)C)C	393.438		chebi:46874		lincs	LSM-28627;	;formula	C18H27N5O5
chebi:125406				4-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indole-2-carbonitrile		CC(C)(C)NCC(COC1=CC=CC2=C1C=C(N2)C#N)O	287.357	C16H21N3O2	QXIUMMLTJVHILT-UHFFFAOYSA-N	InChI=1S/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-7,12,18-20H,9-10H2,1-3H3				lincs	LSM-36892;	;formula	C16H21N3O2
chebi:107136				1-(3,4-dichlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea		C18H21Cl2N2O4P	ZINBTJIEEGTFGN-UHFFFAOYSA-N	CCOP(=O)(C(C1=CC=CC=C1)NC(=O)NC2=CC(=C(C=C2)Cl)Cl)OCC	InChI=1S/C18H21Cl2N2O4P/c1-3-25-27(24,26-4-2)17(13-8-6-5-7-9-13)22-18(23)21-14-10-11-15(19)16(20)12-14/h5-12,17H,3-4H2,1-2H3,(H2,21,22,23)	431.251				lincs	LSM-18490;	;formula	C18H21Cl2N2O4P
chebi:3300				Calafatimine		VQYWPFJBVAHLLO-GDLZYMKVSA-N	Calafatimine	636.735	C38H40N2O7	InChI=1S/C38H40N2O7/c1-40-16-14-24-20-33(43-4)36(45-6)38-34(24)29(40)18-25-9-12-30(41-2)37(35(25)44-5)46-26-10-7-22(8-11-26)17-28-27-21-32(47-38)31(42-3)19-23(27)13-15-39-28/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m1/s1	COc1cc2CCN=C3Cc4ccc(Oc5c(OC)ccc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)c5OC)cc4				cas	77793-42-1;	;kegg	C09369;	;knapsack	C00001826;	;formula	C38H40N2O7
chebi:81928				Ioxynil octanoate		497.10990	C15H17I2NO2	InChI=1S/C15H17I2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3	CCCCCCCC(=O)Oc1c(I)cc(cc1I)C#N	QBEXFUOWUYCXNI-UHFFFAOYSA-N		chebi:36054		cas	3861-47-0;	;kegg	C18740;	;formula	C15H17I2NO2
chebi:101182				N-[(3-fluorophenyl)methyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]acetamide		ZEQYNXCYKJRRAG-CEXWTWQISA-N	InChI=1S/C21H30FN3O5/c22-16-3-1-2-15(10-16)12-23-20(27)11-17-4-5-18(19(14-26)30-17)24-21(28)13-25-6-8-29-9-7-25/h1-3,10,17-19,26H,4-9,11-14H2,(H,23,27)(H,24,28)/t17-,18+,19-/m1/s1	C1C[C@@H]([C@H](O[C@H]1CC(=O)NCC2=CC(=CC=C2)F)CO)NC(=O)CN3CCOCC3	C21H30FN3O5	423.479		chebi:22475		lincs	LSM-12551;	;formula	C21H30FN3O5
chebi:86688				lignin cw compound-135		DTNAJEOKLRRIRI-UHFFFAOYSA-N	378.167853172	C20H26O7	InChI=1S/C20H26O7/c1-12(22)14-9-18(25-3)20(19(10-14)26-4)27-15(11-21)7-13-5-6-16(23)17(8-13)24-2/h5-6,8-10,12,15,21-23H,7,11H2,1-4H3	CC(C1=CC(=C(C(=C1)OC)OC(CC=2C=CC(=C(C2)OC)O)CO)OC)O		chebi:51683		formula	C20H26O7
chebi:39688				(3R)-1-acetyl-3-methylpiperidine		(3R)-1-acetyl-3-methylpiperidine	XKFPNHDGLSYZRC-SSDOTTSWSA-N	141.21084	C8H15NO	InChI=1S/C8H15NO/c1-7-4-3-5-9(6-7)8(2)10/h7H,3-6H2,1-2H3/t7-/m1/s1	[H]C([H])([H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C1([H])[H]				pdbechem	1P3;	;formula	C8H15NO
chebi:62588				(2R)-2-[(1R)-1-hydroxy-17-\{(1R,2R)-2-[(2R)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl\}heptadecyl]hexacosanoic acid		CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(O)=O	C87H170O4	DVNAMZNTINAEPO-YYDWZTKSSA-N	InChI=1S/C87H170O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-33-40-46-52-58-64-70-76-83(87(90)91)86(89)78-72-66-60-54-48-42-36-35-39-45-51-57-63-69-75-82-79-84(82)80(3)73-67-61-55-49-43-37-32-29-30-34-41-47-53-59-65-71-77-85(88)81(4)74-68-62-56-50-44-38-31-22-20-18-16-14-12-10-8-6-2/h80-84,86,89H,5-79H2,1-4H3,(H,90,91)/t80-,81?,82-,83-,84-,86-/m1/s1	(2R)-2-[(1R)-1-hydroxy-17-{(1R,2R)-2-[(2R)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl}heptadecyl]hexacosanoic acid	1280.27830		chebi:62583		pmid	20875402;	;formula	C87H170O4
chebi:20830				9-phenanthryl beta-D-glucopyranoside		OC[C@H]1O[C@@H](Oc2cc3ccccc3c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O	InChI=1S/C20H20O6/c21-10-16-17(22)18(23)19(24)20(26-16)25-15-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)15/h1-9,16-24H,10H2/t16-,17-,18+,19-,20-/m1/s1	9-Phenanthryl-beta-D-glucopyranoside	C20H20O6	phenanthren-9-yl beta-D-glucopyranoside	XZKDYWXQSYKUST-OUUBHVDSSA-N	356.36920		chebi:25963		um-bbd_compid	c0496;	;formula	C20H20O6
chebi:106305				(2R,3S)-8-(3-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(4-oxanylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one		IPGCYDACBMVSLM-MHPIHPPYSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CC(=CC=C3)F)O[C@H]1CN(C)CC4CCOCC4)[C@@H](C)CO	C27H36FN3O4	InChI=1S/C27H36FN3O4/c1-18-14-31(19(2)17-32)27(33)24-12-22(21-5-4-6-23(28)11-21)13-29-26(24)35-25(18)16-30(3)15-20-7-9-34-10-8-20/h4-6,11-13,18-20,25,32H,7-10,14-17H2,1-3H3/t18-,19-,25-/m0/s1	485.592				lincs	LSM-17665;	;formula	C27H36FN3O4
chebi:109374				2-[[(2-bromophenyl)-oxomethyl]amino]-N-[(4-fluorophenyl)methylideneamino]benzamide		440.265	C1=CC=C(C(=C1)C(=O)NN=CC2=CC=C(C=C2)F)NC(=O)C3=CC=CC=C3Br	STNZKWZLJQOCIW-UHFFFAOYSA-N	C21H15BrFN3O2	InChI=1S/C21H15BrFN3O2/c22-18-7-3-1-5-16(18)20(27)25-19-8-4-2-6-17(19)21(28)26-24-13-14-9-11-15(23)12-10-14/h1-13H,(H,25,27)(H,26,28)		chebi:22702		lincs	LSM-20772;	;formula	C21H15BrFN3O2
chebi:99139				N-[(4S,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		VFFXTZRIOLHXNX-KCYKTTMJSA-N	484.589	C26H36N4O5	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4	InChI=1S/C26H36N4O5/c1-16-12-30(13-19-6-7-19)17(2)15-34-23-9-8-20(27-25(31)22-10-18(3)35-28-22)11-21(23)26(32)29(4)14-24(16)33-5/h8-11,16-17,19,24H,6-7,12-15H2,1-5H3,(H,27,31)/t16-,17+,24+/m1/s1		chebi:24995		lincs	LSM-10518;	;formula	C26H36N4O5
chebi:105381				1-[4-[3-methyl-4-(3-methylphenyl)-1-piperazinyl]-3-nitrophenyl]piperidine-2,6-dione		CC1CN(CCN1C2=CC=CC(=C2)C)C3=C(C=C(C=C3)N4C(=O)CCCC4=O)[N+](=O)[O-]	InChI=1S/C23H26N4O4/c1-16-5-3-6-18(13-16)25-12-11-24(15-17(25)2)20-10-9-19(14-21(20)27(30)31)26-22(28)7-4-8-23(26)29/h3,5-6,9-10,13-14,17H,4,7-8,11-12,15H2,1-2H3	422.478	FBLQTTOQGBOQMQ-UHFFFAOYSA-N	C23H26N4O4				lincs	LSM-16744;	;formula	C23H26N4O4
chebi:129238				4-(dimethylamino)-N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]butanamide		C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@H]1CN(C)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H](C)CO	C35H46N4O5	602.765	InChI=1S/C35H46N4O5/c1-25-21-39(26(2)24-40)35(42)31-20-28(36-34(41)12-9-19-37(3)4)15-18-32(31)44-33(25)23-38(5)22-27-13-16-30(17-14-27)43-29-10-7-6-8-11-29/h6-8,10-11,13-18,20,25-26,33,40H,9,12,19,21-24H2,1-5H3,(H,36,41)/t25-,26-,33-/m0/s1	JBTWBXKZNZMQHX-YGIZDMHFSA-N		chebi:35618		lincs	LSM-40789;	;formula	C35H46N4O5
chebi:30616				ATP(4-)		503.14946	ZKHQWZAMYRWXGA-KQYNXXCUSA-J	C10H12N5O13P3	adenosine 5'-triphosphate(4-)	ATP	Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O	InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1	atp		chebi:37096		beilstein	3581767;	;gmelin	342798;	;formula	C10H12N5O13P3
chebi:81381				Scabraside		SABFJVXXJPRXKP-CFWZQYDDSA-N	844.76540	InChI=1S/C40H44O20/c1-4-21-22-13-14-51-36(49)24(22)16-53-38(21)60-40-34(59-35(48)20-9-6-5-7-10-20)33(54-19(3)43)32(27(57-40)17-52-18(2)42)58-37(50)23-11-8-12-25(28(23)44)55-39-31(47)30(46)29(45)26(15-41)56-39/h4-12,16,21-22,26-27,29-34,38-41,44-47H,1,13-15,17H2,2-3H3/t21-,22+,26-,27-,29-,30+,31-,32-,33+,34-,38+,39-,40+/m1/s1	C40H44O20	CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCOC3=O)[C@H]2C=C)[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(=O)c1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O				cas	87686-79-1;	;kegg	C17918;	;formula	C40H44O20
chebi:3732		chebi:670147	chebi:41676	chebi:442148		clarithromycin		6-O-methylerythromycin	Clarithromycin	C38H69NO13	clarithromycinum	[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC	O(6)-methylerythromycin	InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1	CLARITHROMYCIN	AGOYDEPGAOXOCK-KCBOHYOISA-N	clarithromycine	clarithromycina	747.95340	6-O-methylerythromycin A	CLA	clarithromycin		chebi:25105		beilstein	3581974;	;lincs	LSM-5606;	;kegg	C06912	D00276;	;pdbechem	CTY;	;formula	747.95340	C38H69NO13;	;patent	US4331803	EP41355;	;cas	81103-11-9;	;drugbank	DB01211;	;lipid_maps_instance	LMPK04000014;	;reaxys	3581974;	;pmid	16387493
chebi:26763				steroid glucosiduronic acid		steroid glucosiduronic acid	steroid glucosiduronic acids		chebi:24302		formula	
chebi:79990				GW 409544		GW 9544	InChI=1S/C31H30N2O5/c1-21(19-29(34)24-9-5-3-6-10-24)32-28(31(35)36)20-23-13-15-26(16-14-23)37-18-17-27-22(2)38-30(33-27)25-11-7-4-8-12-25/h3-16,19,28,32H,17-18,20H2,1-2H3,(H,35,36)/b21-19-/t28-/m0/s1	GGUVRMBIEPYOKL-WMVCGJOFSA-N	C31H30N2O5	510.58030	C\\C(N[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)C(O)=O)=C\\C(=O)c1ccccc1		chebi:25384		cas	258345-41-4;	;pdbechem	544;	;kegg	C15623;	;formula	C31H30N2O5
chebi:81243				alpha-Muricholate		C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	3alpha,6beta,7alpha-Trihydroxy-5beta-cholan-24-oic acid	5beta-Cholanic acid-3alpha,6beta,7alpha-triol	C24H40O5	InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1	DKPMWHFRUGMUKF-GDYCBZMLSA-N	alpha-Muricholic acid	408.57140		chebi:3098		cas	2393-58-0;	;kegg	C17647;	;formula	C24H40O5
chebi:15461		chebi:449	chebi:11078	chebi:18810		cis-tetradec-11-enoyl-CoA		(11Z)-Tetradecenoyl-CoA	InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b6-5-/t24-,28-,29-,30+,34-/m1/s1	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(11Z)-tetradec-11-enoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}	C35H60N7O17P3S	CC\\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	975.87516	(Z)-11-Tetradecenoyl-CoA	WFGNMSCJASVFQK-UQEDNJKXSA-N		chebi:26900	chebi:52831		kegg	C06737;	;formula	C35H60N7O17P3S
chebi:45822		chebi:29383	chebi:45819		sulfur monoxide		[SO]	sulfur monooxide	oxidosulfur	O=S	Sulfur oxide	48.06540	SULFUR OXIDE	sulfur monoxide	XTQHKBHJIVJGKJ-UHFFFAOYSA-N	InChI=1S/OS/c1-2	sulphur monoxide	SO	OS				beilstein	7577656;	;cas	13827-32-2;	;pdbechem	SX;	;gmelin	666;	;formula	OS	48.06540
chebi:76683				(2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA		KAFBLEUUSSNJSY-QLMIOEOTSA-N	1216.25700	CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC\\C=C\\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	InChI=1S/C53H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,32-33,40-42,46-48,52,63-64H,4,7,10,13,16,19,22-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,33-32+/t42-,46-,47-,48+,52-/m1/s1	(2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-coenzyme A	3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-2,14,17,20,23,26,29-heptaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}	C53H84N7O17P3S		chebi:61910	chebi:51006		formula	C53H84N7O17P3S
chebi:99055				2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[oxo(propylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide		InChI=1S/C20H29N3O4/c1-2-11-22-20(26)23-17-9-8-16(27-18(17)14-24)13-19(25)21-12-10-15-6-4-3-5-7-15/h3-9,16-18,24H,2,10-14H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17-,18+/m1/s1	375.463	C20H29N3O4	CCCNC(=O)N[C@@H]1C=C[C@@H](O[C@H]1CO)CC(=O)NCCC2=CC=CC=C2	UYZCTKNUILRIOW-KURKYZTESA-N				lincs	LSM-10434;	;formula	C20H29N3O4
chebi:3129				Bispyribac acid		InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25)	RYVIXQCRCQLFCM-UHFFFAOYSA-N	430.369	C19H18N4O8	COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(O)=O)n1	Bispyribac acid		chebi:35618		cas	125401-75-4;	;kegg	C10915;	;formula	C19H18N4O8
chebi:3706				cinerin I		Cinerin I	(1S)-3-[(2Z)-but-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	InChI=1S/C20H28O3/c1-7-8-9-14-13(4)17(11-16(14)21)23-19(22)18-15(10-12(2)3)20(18,5)6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-/t15-,17+,18+/m1/s1	C20H28O3	C\\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C	316.43452	3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopentanecarboxylate	2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester	FMTFEIJHMMQUJI-DFKXKMKHSA-N		chebi:39098		cas	97-12-1;	;beilstein	2158745;	;kegg	C09845;	;knapsack	C00003033;	;formula	C20H28O3
chebi:117170				1-(4-morpholinyl)-2-[[3-(3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio]ethanone		C1COCCN1C(=O)CSC2=NN3C(=NN=C3C4=CN=CC=C4)C=C2	GWCQIHVMZSGCGM-UHFFFAOYSA-N	356.404	InChI=1S/C16H16N6O2S/c23-15(21-6-8-24-9-7-21)11-25-14-4-3-13-18-19-16(22(13)20-14)12-2-1-5-17-10-12/h1-5,10H,6-9,11H2	C16H16N6O2S				lincs	LSM-28619;	;formula	C16H16N6O2S
chebi:90702				carboxy-PTIO		[2-(4-carboxyphenyl)-4,4,5,5-tetramethyl-3-oxo-4,5-dihydro-1H-3lambda(5)-imidazol-1-yl]oxidanyl	277.296	InChI=1S/C14H17N2O4/c1-13(2)14(3,4)16(20)11(15(13)19)9-5-7-10(8-6-9)12(17)18/h5-8H,1-4H3,(H,17,18)	2-(4-Carboxyphenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide	C14H17N2O4	KWNDLWPKCDMGTN-UHFFFAOYSA-N	1,3-Dihydroxy-4,4,5,5-tetramethyl-2-(4-carboxyphenyl)tetrahydroimidazole	[O]N1C(C([N+](=C1C=2C=CC(=CC2)C(=O)O)[O-])(C)C)(C)C		chebi:30746		cas	145757-47-7;	;pmid	26405569	25594849	26227770	26187694	25589143	26616367	26517822	9119246	25724690	25331675;	;formula	C14H17N2O4;	;reaxys	14476711	7040218
chebi:123151				6-methyl-6-pyridin-4-yl-12H-benzimidazolo[1,2-c]quinazoline		CC1(N=C2C=CC=CC2=C3N1C4=CC=CC=C4N3)C5=CC=NC=C5	C20H16N4	MLAQPMHGYSPTJR-UHFFFAOYSA-N	InChI=1S/C20H16N4/c1-20(14-10-12-21-13-11-14)23-16-7-3-2-6-15(16)19-22-17-8-4-5-9-18(17)24(19)20/h2-13,22H,1H3	312.369				lincs	LSM-34593;	;formula	C20H16N4
chebi:113043				2-(4-chlorophenyl)-3-methyl-N-(2-thiazolyl)butanamide		AZYDQCGCBQYFSE-UHFFFAOYSA-N	CC(C)C(C1=CC=C(C=C1)Cl)C(=O)NC2=NC=CS2	InChI=1S/C14H15ClN2OS/c1-9(2)12(10-3-5-11(15)6-4-10)13(18)17-14-16-7-8-19-14/h3-9,12H,1-2H3,(H,16,17,18)	C14H15ClN2OS	294.801		chebi:22160		lincs	LSM-24453;	;formula	C14H15ClN2OS
chebi:119077				N-[(2S,3R,6S)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-pyridinecarboxamide		InChI=1S/C20H24ClN3O5S/c21-15-2-1-3-17(12-15)30(27,28)23-11-8-16-4-5-18(19(13-25)29-16)24-20(26)14-6-9-22-10-7-14/h1-3,6-7,9-10,12,16,18-19,23,25H,4-5,8,11,13H2,(H,24,26)/t16-,18+,19+/m0/s1	ZGRBCZVMEMXSST-QXAKKESOSA-N	453.941	C1C[C@H]([C@H](O[C@@H]1CCNS(=O)(=O)C2=CC(=CC=C2)Cl)CO)NC(=O)C3=CC=NC=C3	C20H24ClN3O5S				lincs	LSM-30526;	;formula	C20H24ClN3O5S
chebi:133730				N-(indol-3-ylacetyl)glutaminate		N(2)-(1H-indol-3-ylacetyl)glutaminate	N-indoleacetylglutaminate	302.306	O=C([O-])C(NC(=O)CC=1C=2C=CC=CC2NC1)CCC(=O)N	DVJIJAYHBZALOJ-UHFFFAOYSA-M	InChI=1S/C15H17N3O4/c16-13(19)6-5-12(15(21)22)18-14(20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H2,16,19)(H,18,20)(H,21,22)/p-1	C15H16N3O4	5-amino-2-[2-(1H-indol-3-yl)acetamido]-5-oxopentanoate	indole-3-acetylglutaminate		chebi:35757		formula	C15H16N3O4
chebi:95852				3-[[[(4S,5S)-8-(3-cyclopentylprop-1-ynyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl-methylamino]methyl]benzoic acid		568.726	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC3CCCC3)O[C@@H]1CN(C)CC4=CC=CC(=C4)C(=O)O)[C@H](C)CO	C31H40N2O6S	InChI=1S/C31H40N2O6S/c1-22-18-33(23(2)21-34)40(37,38)30-15-14-25(11-6-10-24-8-4-5-9-24)17-28(30)39-29(22)20-32(3)19-26-12-7-13-27(16-26)31(35)36/h7,12-17,22-24,29,34H,4-5,8-10,18-21H2,1-3H3,(H,35,36)/t22-,23+,29+/m0/s1	DKZVPIDPIJUHTD-QFWOEDSFSA-N		chebi:22723		lincs	LSM-7231;	;formula	C31H40N2O6S
chebi:63616				pemetrexed		N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid	pemetrexed	C20H21N5O6	InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1	Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c[nH]c2[nH]1	427.41060	WBXPDJSOTKVWSJ-ZDUSSCGKSA-N		chebi:21650		wikipedia	Pemetrexed;	;lincs	LSM-6353;	;kegg	D07472;	;formula	C20H21N5O6;	;drugbank	DB00642;	;cas	137281-23-3;	;patent	EP432677	US5344932;	;pmid	22240216	21937141	22124474	22244076	22134068	22201521	21129871	22237209	22243773	21831719	21900836	22258853	22116317	22223137	22021325;	;reaxys	9097855
chebi:95758				N-[[(2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide		InChI=1S/C22H28BrN3O6S/c1-14-11-26(15(2)13-27)22(28)17-9-16(23)10-24-21(17)32-19(14)12-25(3)33(29,30)20-8-6-5-7-18(20)31-4/h5-10,14-15,19,27H,11-13H2,1-4H3/t14-,15+,19-/m1/s1	542.445	LJNOUGNZSXLUFQ-ZRGWGRIASA-N	C22H28BrN3O6S	C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3OC)Br)[C@@H](C)CO		chebi:35358		lincs	LSM-7137;	;formula	C22H28BrN3O6S
chebi:92762				4-amino-N-[2,6-bis(methylamino)-4-pyrimidinyl]benzenesulfonamide		C12H16N6O2S	308.361	InChI=1S/C12H16N6O2S/c1-14-10-7-11(17-12(15-2)16-10)18-21(19,20)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H3,14,15,16,17,18)	JELFWSXQTXRMAJ-UHFFFAOYSA-N	CNC1=CC(=NC(=N1)NC)NS(=O)(=O)C2=CC=C(C=C2)N		chebi:35358		lincs	LSM-2960;	;formula	C12H16N6O2S
chebi:70057				Landomycin T		JRNYSTBRLOBYJT-BAFVABHDSA-N	[H][C@@]1(C[C@@H](O)[C@H](O[C@@]2([H])C[C@@]([H])(O[C@H]3CC[C@H](O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12	C55H72O20	InChI=1S/C55H72O20/c1-23-17-30-11-12-32-49(47(30)34(57)18-23)53(63)31-9-8-10-38(48(31)52(32)62)71-44-20-36(59)55(29(7)69-44)75-46-22-40(51(61)27(5)67-46)73-42-16-14-37(25(3)65-42)70-43-19-35(58)54(28(6)68-43)74-45-21-39(50(60)26(4)66-45)72-41-15-13-33(56)24(2)64-41/h8-12,17-18,24-29,33,35-37,39-46,50-51,54-61H,13-16,19-22H2,1-7H3/t24-,25-,26+,27+,28+,29+,33-,35+,36+,37-,39+,40+,41-,42-,43-,44-,45-,46-,50+,51+,54+,55+/m0/s1	1053.14820				pmid	21188999;	;formula	C55H72O20
chebi:96442				1-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO	InChI=1S/C29H39N3O6S/c1-20(2)8-7-9-23-10-15-28-26(16-23)38-27(21(3)17-32(22(4)19-33)39(28,35)36)18-31(5)29(34)30-24-11-13-25(37-6)14-12-24/h10-16,20-22,27,33H,8,17-19H2,1-6H3,(H,30,34)/t21-,22-,27+/m1/s1	C29H39N3O6S	JVNQANUBSNFBGV-LOYIFYEOSA-N	557.704				lincs	LSM-7821;	;formula	C29H39N3O6S
chebi:88908				PC(14:1(9Z)/16:1(9Z))		(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium	Phosphatidylcholine(14:1n5/16:1n7)	PC(30:2)	GPCho(14:1/16:1)	Lecithin	PC(14:1/16:1)	C38H72NO8P	GPCho(30:2)	InChI=1S/C38H72NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h13,15-16,18,36H,6-12,14,17,19-35H2,1-5H3/b15-13-,18-16-/t36-/m1/s1	Phosphatidylcholine(30:2)	1-Myristoleoyl-2-palmitoleoyl-sn-glycero-3-phosphocholine	GPCho(14:1w5/16:1w7)	GPCho(14:1n5/16:1n7)	Phosphatidylcholine(14:1w5/16:1w7)	PC(14:1w5/16:1w7)	RUTXZOOOUKHIRR-KQGJYXFZSA-N	PC(14:1n5/16:1n7)	C([C@@](COC(CCCCCCC/C=C\\CCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C	PC aa C30:2	701.955	Phosphatidylcholine(14:1/16:1)		chebi:57643		wikipedia	Lecithin;	;hmdb	HMDB07903;	;metacyc	PHOSPHATIDYLCHOLINE;	;formula	C38H72NO8P;	;pmid	24023812
chebi:110179				2-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-2,3-dihydropyran-6-one		COC1=CC(=O)OC(C1)CCC2=CC(=C(C=C2)OC)OC	292.328	HEURTYMJWQPWNN-UHFFFAOYSA-N	C16H20O5	InChI=1S/C16H20O5/c1-18-13-9-12(21-16(17)10-13)6-4-11-5-7-14(19-2)15(8-11)20-3/h5,7-8,10,12H,4,6,9H2,1-3H3		chebi:35618	chebi:75885		lincs	LSM-21618;	;formula	C16H20O5
chebi:67618				12beta-hydroxychaetoviridin C		rel-(6aS,9R,9aS)-5-chloro-9-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-3-[(1E,3R,4R)-4-hydroxy-3-methylpent-1-en-1-yl]-6a-methyl-9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione	450.90900	InChI=1S/C23H27ClO7/c1-10(12(3)25)6-7-14-8-15-16(9-30-14)18-17(20(27)11(2)13(4)26)22(29)31-23(18,5)21(28)19(15)24/h6-13,17-18,25-26H,1-5H3/b7-6+/t10-,11+,12-,13+,17-,18-,23+/m1/s1	C[C@@H](O)[C@H](C)\\C=C\\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)[C@H]([C@H]3C2=CO1)C(=O)[C@@H](C)[C@H](C)O	C23H27ClO7	MEPQPODJTXSHEP-HETSEVKPSA-N		chebi:37581	chebi:35681	chebi:55380	chebi:51689		pmid	21548578;	;formula	C23H27ClO7;	;reaxys	21577529
chebi:67542				Verrucamide B		C67H112N14O18	JZQBDJISEJPACT-YHCMIVHTSA-N	CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](C)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)N(C)C1=O)C(C)C)C(C)C)C(C)C)C(C)C	InChI=1S/C67H112N14O18/c1-22-38(12)52-67(99)78(18)45(32-83)62(94)79(19)53(37(10)11)59(91)70-43(31-82)57(89)73-50(35(6)7)64(96)77(17)44(28-42-26-24-23-25-27-42)58(90)69-30-46(86)71-48(33(2)3)65(97)80(20)54(40(14)84)61(93)75-51(36(8)9)66(98)81(21)55(41(15)85)60(92)74-49(34(4)5)63(95)76(16)39(13)56(88)68-29-47(87)72-52/h23-27,33-41,43-45,48-55,82-85H,22,28-32H2,1-21H3,(H,68,88)(H,69,90)(H,70,91)(H,71,86)(H,72,87)(H,73,89)(H,74,92)(H,75,93)/t38-,39+,40+,41+,43-,44+,45-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1	1401.68920		chebi:16670		pmid	21539317;	;formula	C67H112N14O18
chebi:61795				[9)-alpha-Neu5Ac-(2->]n		291.25460	[9)-alpha-Neup5Ac-(2->]n	C11H17NO8	[9)-alpha-NeuNAC-(2->]n				pmid	15155652;	;formula	C11H17NO8
chebi:50498				vaccenate(1-)		vaccenate	UWHZIFQPPBDJPM-UHFFFAOYSA-M	octadec-11-enoate	C18H33O2	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1	11-octadecenoate	281.45342	[H]C(CCCCCC)=C([H])CCCCCCCCCC([O-])=O		chebi:2580	chebi:59203	chebi:57560		formula	C18H33O2
chebi:90062				10-Methyltridecanoic acid		10-Methyltridecanoate	228.371	C14H28O2	InChI=1S/C14H28O2/c1-3-10-13(2)11-8-6-4-5-7-9-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)	CCCC(C)CCCCCCCCC(=O)O	10-methyltridecanoic acid	OVRJJCKGCSPVGT-UHFFFAOYSA-N		chebi:15904		hmdb	HMDB61781;	;pmid	1648056	24421258;	;formula	C14H28O2
chebi:8866				rimsulfuron		431.44400	N-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]-3-(ethylsulfonyl)pyridine-2-sulfonamide	MEFOUWRMVYJCQC-UHFFFAOYSA-N	InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)	CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1	C14H17N5O7S2		chebi:35618	chebi:76983		pesticides	rimsulfuron;	;kegg	C10952;	;formula	C14H17N5O7S2;	;cas	122931-48-0;	;agr	IND500602179;	;reaxys	7501778;	;pmid	23076614	24238286
chebi:70685				Rotungenic acid		YLHQFGOOMKJFLP-VNUPIYKRSA-N	C30H48O5	(3beta)-3,19,24-Trihydroxyurs-12-en-28-oic acid	488.69910	InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23-,25+,26-,27-,28-,29-,30+/m1/s1	[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)[C@]2(C)CO				formula	C30H48O5
chebi:75046				phleomycin D1		InChI=1S/C55H86N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16,18,20-24,27-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,17,56H2,1-4H3,(H2,57,79)(H2,59,85)(H2,62,91)(H,63,68)(H,64,87)(H,65,88)(H,69,90)(H,73,86)(H,74,89)(H2,58,72,75)(H4,60,61,66)/t20-,21+,22+,23-,24-,27+,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1	CWCMIVBLVUHDHK-ZSNHEYEWSA-N	[H][C@](C)(NC(=O)[C@@]([H])(NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@]([H])(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)[C@@H](O)[C@H](C)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)NCCC1=N[C@]([H])(CS1)c1nc(cs1)C(=O)NCCCCNC(N)=N	1427.52300	C55H86N20O21S2		chebi:24396	chebi:23089		wikipedia	Zeocin;	;reaxys	6800323;	;formula	C55H86N20O21S2;	;pmid	22500807	6189587	6180762	818624	6162468
chebi:132684				phosphatidylglycerol 13:0		PG 13:0	300.157	C19H37O10P	C(=O)(OCC(COP(=O)(OCC(CO)O)O)OC(*)=O)*	Phosphatidylglycerol(13:0)	PG(13:0)		chebi:17517		formula	C19H37O10P
chebi:130458				1-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea		C26H33F3N4O6S	586.626	InChI=1S/C26H33F3N4O6S/c1-16-13-33(17(2)15-34)24(35)12-18-11-21(9-10-22(18)39-23(16)14-32(3)40(4,37)38)31-25(36)30-20-7-5-19(6-8-20)26(27,28)29/h5-11,16-17,23,34H,12-15H2,1-4H3,(H2,30,31,36)/t16-,17+,23-/m0/s1	HZSXZCOBWRAVOF-MFEFFIJZSA-N	C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO				lincs	LSM-42007;	;formula	C26H33F3N4O6S
chebi:101726				N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide		InChI=1S/C27H31N3O7/c1-29-6-8-30(9-7-29)25(32)13-18-12-20-19-11-17(3-5-21(19)37-26(20)24(14-31)36-18)28-27(33)16-2-4-22-23(10-16)35-15-34-22/h2-5,10-11,18,20,24,26,31H,6-9,12-15H2,1H3,(H,28,33)/t18-,20-,24-,26+/m0/s1	WXTNJIBEBHTDAA-IHJBEOSKSA-N	509.552	C27H31N3O7	CN1CCN(CC1)C(=O)C[C@@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CC6=C(C=C5)OCO6				lincs	LSM-13088;	;formula	C27H31N3O7
chebi:129791				(6S,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one		C22H28N2O4S	ZSUKBHXIWPHONU-URVUXULASA-N	InChI=1S/C22H28N2O4S/c1-29(27,28)23-13-19-22(20(15-25)24(19)21(26)14-23)18-11-9-17(10-12-18)8-4-7-16-5-2-3-6-16/h9-12,16,19-20,22,25H,2-3,5-7,13-15H2,1H3/t19-,20+,22+/m1/s1	CS(=O)(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4	416.536				lincs	LSM-41342;	;formula	C22H28N2O4S
chebi:118968				N-[3-(dimethylamino)propyl]-2-[(2S,5R,6S)-5-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]acetamide		411.497	InChI=1S/C19H33N5O5/c1-12-18(13(2)29-23-12)22-19(27)21-15-7-6-14(28-16(15)11-25)10-17(26)20-8-5-9-24(3)4/h14-16,25H,5-11H2,1-4H3,(H,20,26)(H2,21,22,27)/t14-,15+,16+/m0/s1	CC1=C(C(=NO1)C)NC(=O)N[C@@H]2CC[C@H](O[C@@H]2CO)CC(=O)NCCCN(C)C	C19H33N5O5	BTLHSRCDNJLGMU-ARFHVFGLSA-N				lincs	LSM-30417;	;formula	C19H33N5O5
chebi:70864				20-methyl-21,22-didehydro-20,21-dihydrobotryococcene		C[C@H](CC\\C=C(/C)CCC(C)C(C)=C)\\C=C\\[C@@](C)(CC\\C=C(/C)CCC=C(C)C)C=C	InChI=1S/C31H52/c1-11-31(10,23-14-19-27(6)16-12-15-25(2)3)24-22-29(8)18-13-17-28(7)20-21-30(9)26(4)5/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-19+,28-17+/t29-,30?,31-/m1/s1	FJYZTSTYDFHWJY-NXBLYNSFSA-N	C31H52	(6E,10R,11E,13S,16E)-13-ethenyl-2,3,6,10,13,17,21-heptamethyl-docosa-1,6,11,16,20-pentaene	(6E,10R,11E,13S,16E)-2,3,6,10,13,17,21-heptamethyl-13-vinyldocosa-1,6,11,16,20-pentaene	424.74460	showacene	20-methyl-21,22-didehydro-20,21-dihydrobotryococcene				metacyc	CPD-14261;	;formula	C31H52;	;pmid	22241476
chebi:127909				(2S,3S,4R)-2-(acetamidomethyl)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide		385.501	InChI=1S/C22H31N3O3/c1-3-12-23-22(28)25-19(13-24-15(2)27)21(20(25)14-26)18-10-8-17(9-11-18)16-6-4-5-7-16/h6,8-11,19-21,26H,3-5,7,12-14H2,1-2H3,(H,23,28)(H,24,27)/t19-,20+,21+/m1/s1	C22H31N3O3	CCCNC(=O)N1[C@@H]([C@@H]([C@@H]1CO)C2=CC=C(C=C2)C3=CCCC3)CNC(=O)C	LLORUJGLHNUMBM-HKBOAZHASA-N				lincs	LSM-39465;	;formula	C22H31N3O3
chebi:53697				tyrosine-4-azobenzenearsonate		Arsanilazotyrosine	L-Tyrosine-4-azobenzenearsonate	mono(p-azobenzenearsonic acid)tyrosine	3-[(4-arsonophenyl)diazenyl]-L-tyrosine	InChI=1S/C15H16AsN3O6/c17-12(15(21)22)7-9-1-6-14(20)13(8-9)19-18-11-4-2-10(3-5-11)16(23,24)25/h1-6,8,12,20H,7,17H2,(H,21,22)(H2,23,24,25)/b19-18+/t12-/m0/s1	N[C@@H](Cc1ccc(O)c(c1)\\N=N\\c1ccc(cc1)[As](O)(O)=O)C(O)=O	Azobenzenarsonate-tyrosine	ABA-Tyr	RTPAIUXEQXVJCO-RUWSDDDDSA-N	C15H16AsN3O6	ABA-T	p-azobenzenearsonate-L-tyrosine	409.22560	L-Tyrosine-p-azobenzenearsonate		chebi:83822		cas	33650-94-1;	;pmid	1086231	2428862	90089	53840	2962934	2297797	2417860	2580007	6209567;	;formula	C15H16AsN3O6
chebi:83188				glycerophosphoinositol monophosphate				chebi:35771		formula	
chebi:50708				L-homomethionine		(2S)-2-amino-5-(methylsulfanyl)pentanoic acid	InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1	163.23896	C6H13NO2S	CSCCC[C@H](N)C(O)=O	SFSJZXMDTNDWIX-YFKPBYRVSA-N	5-(methylsulfanyl)-L-norvaline		chebi:50707		beilstein	2351860;	;formula	C6H13NO2S
chebi:110239				2-[(1R,3S,4aS,9aR)-6-[[(cyclopentylamino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide		VPKMSVVJWJDGNW-FDGCKHTNSA-N	447.526	C23H33N3O6	COCCNC(=O)C[C@@H]1C[C@@H]2[C@H]([C@H](O1)CO)OC3=C2C=C(C=C3)NC(=O)NC4CCCC4	InChI=1S/C23H33N3O6/c1-30-9-8-24-21(28)12-16-11-18-17-10-15(26-23(29)25-14-4-2-3-5-14)6-7-19(17)32-22(18)20(13-27)31-16/h6-7,10,14,16,18,20,22,27H,2-5,8-9,11-13H2,1H3,(H,24,28)(H2,25,26,29)/t16-,18-,20+,22+/m0/s1				lincs	LSM-21688;	;formula	C23H33N3O6
chebi:40797				(2S)-1-acetylpiperidine-2-carboxylic acid		C8H13NO3	171.19376	InChI=1S/C8H13NO3/c1-6(10)9-5-3-2-4-7(9)8(11)12/h7H,2-5H2,1H3,(H,11,12)/t7-/m0/s1	1-ACETYL-2-CARBOXYPIPERIDINE	[H]OC(=O)[C@@]1([H])N(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	(2S)-1-acetylpiperidine-2-carboxylic acid	JACZWLDAHFCGCC-ZETCQYMHSA-N		chebi:26148		pdbechem	APP;	;formula	C8H13NO3
chebi:126879				[(1R)-7-methoxy-9-methyl-1'-(3-methylphenyl)sulfonyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		469.598	CC1=CC(=CC=C1)S(=O)(=O)N2CCC3(CC2)CN[C@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO	C25H31N3O4S	InChI=1S/C25H31N3O4S/c1-17-5-4-6-19(13-17)33(30,31)28-11-9-25(10-12-28)16-26-21(15-29)24-23(25)20-8-7-18(32-3)14-22(20)27(24)2/h4-8,13-14,21,26,29H,9-12,15-16H2,1-3H3/t21-/m0/s1	BIBACOGHJXNCPI-NRFANRHFSA-N				lincs	LSM-38442;	;formula	C25H31N3O4S
chebi:81360				spinosin		flavoayamenin	VGGSULWDCMWZPO-ODEMIOGVSA-N	C28H32O15	InChI=1S/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)22(35)19(14)26-27(24(37)21(34)16(8-29)41-26)43-28-25(38)23(36)20(33)17(9-30)42-28/h2-7,16-17,20-21,23-31,33-38H,8-9H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1	2''-O-glycosylswertisin	COc1cc2oc(cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1ccc(O)cc1	(1S)-1,5-anhydro-2-O-beta-D-glucopyranosyl-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-1-benzopyran-6-yl]-D-glucitol	608.54470	6-(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one		chebi:25401		kegg	C17834;	;formula	C28H32O15;	;lipid_maps_instance	LMPK12110988;	;cas	72063-39-9;	;pmid	25449359	25767684;	;knapsack	C00006268;	;reaxys	6837776
chebi:122214				N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-4-oxanecarboxamide		389.446	C1COCCC1C(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC=NC=C3	InChI=1S/C20H27N3O5/c24-13-18-17(23-20(26)15-5-9-27-10-6-15)2-1-16(28-18)11-19(25)22-12-14-3-7-21-8-4-14/h1-4,7-8,15-18,24H,5-6,9-13H2,(H,22,25)(H,23,26)/t16-,17+,18+/m0/s1	C20H27N3O5	ZNNAKNJWDLOPKK-RCCFBDPRSA-N				lincs	LSM-33657;	;formula	C20H27N3O5
chebi:119498				3-cyclohexyl-1-[[(4R,5S)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-1-methylurea		571.705	C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC(=CC=C3)F)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO	C30H38FN3O5S	InChI=1S/C30H38FN3O5S/c1-21-18-34(22(2)20-35)40(37,38)29-15-14-24(13-12-23-8-7-9-25(31)16-23)17-27(29)39-28(21)19-33(3)30(36)32-26-10-5-4-6-11-26/h7-9,14-17,21-22,26,28,35H,4-6,10-11,18-20H2,1-3H3,(H,32,36)/t21-,22-,28-/m1/s1	YAJYINBQFXCAPI-DQCZWYHMSA-N				lincs	LSM-30945;	;formula	C30H38FN3O5S
chebi:21253				L-beta-methylthioasparagine		beta-methylthio-asparagine	L-beta-methylthioasparagine	3-methylthio-asparagine	3-carboxamido-S-methyl-cysteine		chebi:16385	chebi:37622	chebi:83822		formula	
chebi:92646				1-(1-pyrrolidinyl)-2-(8-quinolinylthio)ethanone		InChI=1S/C15H16N2OS/c18-14(17-9-1-2-10-17)11-19-13-7-3-5-12-6-4-8-16-15(12)13/h3-8H,1-2,9-11H2	C1CCN(C1)C(=O)CSC2=CC=CC3=C2N=CC=C3	RQGNWRSISVFFMW-UHFFFAOYSA-N	272.367	C15H16N2OS				lincs	LSM-2808;	;formula	C15H16N2OS
chebi:23084				cetraxates		cetraxates		chebi:50754		formula	
chebi:29273				nitramide		nitramide	SFDJOSRHYKHMOK-UHFFFAOYSA-N	H2N2O2	amidodioxidonitrogen	dihydrido-1kappa(2)H-dioxido-2kappa(2)O-dinitrogen	[H]N([H])[N+]([O-])=O	62.02810	N(NH2)O2	NO2NH2	nitric amide	InChI=1S/H2N2O2/c1-2(3)4/h1H2				cas	7782-94-7;	;um-bbd_compid	c0649;	;formula	H2N2O2
chebi:23339				cobamic acid		cobamic acid	C53H74CoN5O21P	ZDTDRRBOAWVNMK-NHIUFCJESA-L	1207.08272	[H][C@@](C)(CNC(=O)CC[C@]1(C)[C@@H](CC(O)=O)[C@@]2([H])N3C1=C(C)C1=[N]4C(=CC5=[N]6C(=C(C)C7=[N]([C@]2(C)[C@@](C)(CC(O)=O)[C@@H]7CCC(O)=O)[Co+]346)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O)O[C@@H]1CO	InChI=1S/C53H76N5O21P.Co/c1-24(78-80(75,76)79-44-32(23-59)77-48(74)43(44)73)22-54-34(60)16-17-50(6)30(18-38(67)68)47-53(9)52(8,21-40(71)72)29(12-15-37(65)66)42(58-53)26(3)46-51(7,20-39(69)70)27(10-13-35(61)62)31(55-46)19-33-49(4,5)28(11-14-36(63)64)41(56-33)25(2)45(50)57-47;/h19,24,27-30,32,43-44,47-48,59,73-74H,10-18,20-23H2,1-9H3,(H9,54,55,56,57,58,60,61,62,63,64,65,66,67,68,69,70,71,72,75,76);/q;+2/p-2/t24-,27-,28-,29-,30+,32-,43-,44-,47-,48+,50-,51+,52+,53+;/m1./s1		chebi:33906		formula	C53H74CoN5O21P
chebi:103324				LSM-14668		421.533	InChI=1S/C25H31N3O3/c1-4-9-18-12-13-20-23-22(24(30)26-16(3)17-10-7-6-8-11-17)19(15-29)21(27(23)5-2)14-28(20)25(18)31/h4,6-13,16,19,21-23,29H,5,14-15H2,1-3H3,(H,26,30)/t16-,19+,21+,22-,23-/m0/s1	C25H31N3O3	CCN1[C@@H]2CN3C(=CC=C(C3=O)C=CC)[C@H]1[C@H]([C@@H]2CO)C(=O)N[C@@H](C)C4=CC=CC=C4	ZMVMPHHWVOTKTD-PFDGEDQDSA-N		chebi:46770		lincs	LSM-14668;	;formula	C25H31N3O3
chebi:25322				methylmercury compound		methylmercury compounds		chebi:33255		
chebi:18398		chebi:14514	chebi:6666	chebi:25139		linear maltodextrin		Maltodextrin	Linear maltodextrin		chebi:25140		wikipedia	Maltodextrin;	;kegg	G10495	C01935	D02329
chebi:131283				N-(5-bromo-6-methyl-2-pyridinyl)-3-(2-oxo-1-benzopyran-3-yl)benzamide		C22H15BrN2O3	CC1=C(C=CC(=N1)NC(=O)C2=CC=CC(=C2)C3=CC4=CC=CC=C4OC3=O)Br	LZDQKGBRYFXSLM-UHFFFAOYSA-N	435.270	InChI=1S/C22H15BrN2O3/c1-13-18(23)9-10-20(24-13)25-21(26)16-7-4-6-14(11-16)17-12-15-5-2-3-8-19(15)28-22(17)27/h2-12H,1H3,(H,24,25,26)				lincs	LSM-27769;	;formula	C22H15BrN2O3
chebi:48436				thiophenecarboxylic acid		thiophenecarboxylic acids		chebi:33575		formula	
chebi:84579				3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoic acid		PTOAZNZPJAHUEF-XHSYRHOGSA-N	240.29550	InChI=1S/C13H20O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-10,14H,2-7H2,1H3,(H,16,17)/t8-,9-,10+,13-/m0/s1	C13H20O4	3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoic acid	C[C@]12CC[C@@H](O)[C@@H](CCC(O)=O)[C@@H]1CCC2=O	5OH-HIP		chebi:36132	chebi:37125	chebi:35871	chebi:35681		metacyc	CPD-13761;	;formula	C13H20O4;	;pmid	23146019	21901092
chebi:126332				1-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-phenylurea		C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	584.630	InChI=1S/C31H35F3N4O4/c1-20-16-38(21(2)19-39)29(40)26-15-25(36-30(41)35-24-7-5-4-6-8-24)13-14-27(26)42-28(20)18-37(3)17-22-9-11-23(12-10-22)31(32,33)34/h4-15,20-21,28,39H,16-19H2,1-3H3,(H2,35,36,41)/t20-,21+,28+/m1/s1	C31H35F3N4O4	RUOZLMFIBHXSJW-GGJMMHKRSA-N				lincs	LSM-37898;	;formula	C31H35F3N4O4
chebi:133183				N-acetyl-3-methyl-L-histidine		InChI=1S/C9H13N3O3/c1-6(13)11-8(9(14)15)3-7-4-10-5-12(7)2/h4-5,8H,3H2,1-2H3,(H,11,13)(H,14,15)/t8-/m0/s1	211.218	C9H13N3O3	N-acetyl-3-methyl-L-histidine	OC(=O)[C@@H](NC(=O)C)CC=1N(C=NC1)C	FKTXRTPBUWLETL-QMMMGPOBSA-N	N-acetyl-3-methylhistidine		chebi:21545	chebi:84076		cas	37841-04-6;	;reaxys	6213166;	;formula	C9H13N3O3;	;pmid	26317986	569190
chebi:63174				succinimidyl 4-(N-maleimidomethyl)cyclohexane-1-carboxylate		N-(4-Carboxycyclohexylmethyl)maleimide N-hydroxysuccinimide ester	C16H18N2O6	1-[(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}cyclohexyl)methyl]-1H-pyrrole-2,5-dione	InChI=1S/C16H18N2O6/c19-12-5-6-13(20)17(12)9-10-1-3-11(4-2-10)16(23)24-18-14(21)7-8-15(18)22/h5-6,10-11H,1-4,7-9H2	334.32390	O=C1CCC(=O)N1OC(=O)C1CCC(CC1)CN1C(=O)C=CC1=O	N-Hydroxysuccinimidyl 4-(N-maleimidomethylcyclohexane)-1-carboxylate	JJAHTWIKCUJRDK-UHFFFAOYSA-N	SMCC		chebi:55417	chebi:53165		cas	64987-85-5;	;pmid	21517041	19509417	21772990;	;formula	C16H18N2O6;	;reaxys	1555271
chebi:121099				1,3-diphenyl-4-pyrazolecarbonitrile		245.279	FDDDVYRBXUWWGA-UHFFFAOYSA-N	C16H11N3	C1=CC=C(C=C1)C2=NN(C=C2C#N)C3=CC=CC=C3	InChI=1S/C16H11N3/c17-11-14-12-19(15-9-5-2-6-10-15)18-16(14)13-7-3-1-4-8-13/h1-10,12H				lincs	LSM-32542;	;formula	C16H11N3
chebi:111116				1-(4-fluorophenyl)-3-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea		CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H](CCCCO1)C)[C@@H](C)CO)C	586.739	InChI=1S/C32H47FN4O5/c1-6-16-36(5)20-30-22(2)19-37(23(3)21-38)31(39)28-18-27(35-32(40)34-26-12-10-25(33)11-13-26)14-15-29(28)42-24(4)9-7-8-17-41-30/h10-15,18,22-24,30,38H,6-9,16-17,19-21H2,1-5H3,(H2,34,35,40)/t22-,23+,24+,30-/m1/s1	C32H47FN4O5	ZDZLFJDSEKLXNO-DLWGQWRRSA-N		chebi:24995		lincs	LSM-22559;	;formula	C32H47FN4O5
chebi:122856				N-[(1S,3R,4aS,9aR)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]-3-pyridinecarboxamide		LGHYMYOTKHNHQJ-QXPQREGVSA-N	InChI=1S/C24H27N3O5/c28-13-21-23-19(9-17(31-21)10-22(29)26-11-14-3-4-14)18-8-16(5-6-20(18)32-23)27-24(30)15-2-1-7-25-12-15/h1-2,5-8,12,14,17,19,21,23,28H,3-4,9-11,13H2,(H,26,29)(H,27,30)/t17-,19+,21+,23-/m1/s1	C1CC1CNC(=O)C[C@H]2C[C@@H]3[C@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5=CN=CC=C5	437.489	C24H27N3O5				lincs	LSM-34299;	;formula	C24H27N3O5
chebi:66753				phoyunbene A		DYWOJJOORBDHBP-SNAWJCMRSA-N	trans-3,3'-dihydroxy-2',4',5-trimethoxystilbene	C17H18O5	3-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]-2,6-dimethoxyphenol	InChI=1S/C17H18O5/c1-20-14-9-11(8-13(18)10-14)4-5-12-6-7-15(21-2)16(19)17(12)22-3/h4-10,18-19H,1-3H3/b5-4+	COc1cc(O)cc(\\C=C\\c2ccc(OC)c(O)c2OC)c1	302.32180		chebi:51683		pmid	16394543;	;formula	C17H18O5;	;reaxys	10275377
chebi:38599				4H-pyrazole		4H-Pyrazol	68.07734	InChI=1S/C3H4N2/c1-2-4-5-3-1/h2-3H,1H2	NILYRCYRBPDITI-UHFFFAOYSA-N	C1C=NN=C1	C3H4N2	4H-pyrazole		chebi:14973		beilstein	5860011;	;gmelin	2355958;	;formula	C3H4N2
chebi:64677				daunorubicin(1+)		STQGQHZAVUOBTE-VGBVRHCVSA-O	InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,14-,16-,17-,22+,27-/m0/s1	daunorubicin cation	daunorubicin (+1)	daunorubicin	COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O	528.52780	(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-ammmonio-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside	C27H30NO10	(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-azaniumyl-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside				formula	C27H30NO10
chebi:78020				heptacosanoate		carbocerate	VXZBFBRLRNDJCS-UHFFFAOYSA-M	heptacosanoate	C27H53O2	409.70910	CCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O	InChI=1S/C27H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h2-26H2,1H3,(H,28,29)/p-1		chebi:58950		metacyc	CPD-7829;	;formula	C27H53O2;	;pmid	22829653
chebi:79943				1'H-5alpha-Cholest-2-eno[3,2-b]indole		C33H49N	UJPMSSIEJPGKGY-YHPMGPRQSA-N	InChI=1S/C33H49N/c1-21(2)9-8-10-22(3)27-15-16-28-25-14-13-23-19-31-26(24-11-6-7-12-30(24)34-31)20-33(23,5)29(25)17-18-32(27,28)4/h6-7,11-12,21-23,25,27-29,34H,8-10,13-20H2,1-5H3/t22-,23+,25+,27-,28+,29+,32-,33+/m1/s1	459.74890	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5[nH]c6ccccc6c5C[C@]4(C)[C@H]3CC[C@]12C				kegg	C15445;	;formula	C33H49N
chebi:48390				cinacalcet		C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12	(R)-alpha-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-1-naphthalenemethane amine	CNC	N-[(1R)-1-(1-naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine	VDHAWDNDOKGFTD-MRXNPFEDSA-N	InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1	Mimpara	357.41203	N-((1R)-1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine	C22H22F3N	cinacalcet				wikipedia	Cinacalcet;	;lincs	LSM-5815;	;kegg	D03504;	;formula	C22H22F3N;	;patent	US2007060645	US6011068	US6211244;	;cas	226256-56-0;	;drugbank	DB01012;	;pmid	16680561	17652181;	;reaxys	10191346
chebi:97270				(3R,6aS,8S,10aS)-N-(3-chlorophenyl)-3-hydroxy-8-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide		C26H32ClN3O5	C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)NC4=CC(=CC=C4)Cl)O	QYSMODXJNCJWNA-OPBLACEUSA-N	InChI=1S/C26H32ClN3O5/c1-17(18-6-3-2-4-7-18)28-25(32)13-22-10-11-23-24(35-22)16-34-15-21(31)14-30(23)26(33)29-20-9-5-8-19(27)12-20/h2-9,12,17,21-24,31H,10-11,13-16H2,1H3,(H,28,32)(H,29,33)/t17-,21-,22+,23+,24-/m1/s1	502.003				lincs	LSM-8649;	;formula	C26H32ClN3O5
chebi:84647				O-[(9Z)-tetradecenoyl]-L-carnitine		(9Z)-tetradecenoylcarnitine	(R)-[(9Z)-tetradecenoyl]-L-carnitine	InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h8-9,19H,5-7,10-18H2,1-4H3/b9-8-/t19-/m1/s1	(Z)-myristoleoyl-L-carnitine	(Z)-myristoleoylcarnitine	O-(9Z)-tetradecenoyl-(R)-carnitine	O-[(Z)-myristoleoyl]-L-carnitine	(9Z)-tetradecenoyl-L-carnitine	(3R)-3-{[(9Z)-tetradec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoate	C21H39NO4	ABVVZYXTZLEOHP-OLHLWXQYSA-N	CCCC\\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C	369.53870	(R)-[(Z)-myristoleoyl]-L-carnitine		chebi:85449	chebi:133446		pmid	20538056;	;formula	C21H39NO4
chebi:60291				L-alpha-phosphatidyl-DL-glycerol		OCC(O)COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O	300.15660	1,2-diacyl-sn-glycero-3-phospho-(1-rac-glycerol)	C8H13O10PR2		chebi:17517		pmid	16105103;	;formula	C8H13O10PR2
chebi:60058				S-acylglutathionate(1-)		S-acylglutathione	C11H15N3O7SR	S-acylglutathionate anion	333.31800	[NH3+][C@@H](CCC(=O)N[C@@H](CSC([*])=O)C(=O)NCC([O-])=O)C([O-])=O		chebi:33558		formula	C11H15N3O7SR
chebi:72315				pasireotide(2+)		1049.22210	cyclo[(2S)-2-phenylglycyl-D-tryptophyl-6-azaniumyl-L-norleucyl-O-benzyl-L-tyrosyl-L-phenylalanyl-(4R)-4-{[(2-ammonioethyl)carbamoyl]oxy}-L-prolyl]	C58H68N10O9	[NH3+]CCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)OC(=O)NCC[NH3+])c1ccccc1	InChI=1S/C58H66N10O9/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72)/p+2/t43-,46+,47+,48-,49+,50+,51+/m1/s1	VMZMNAABQBOLAK-DBILLSOUSA-P				formula	C58H68N10O9
chebi:106240				N-[[(2R,3S)-8-[2-(3-fluorophenyl)ethynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide		XOGNINPAOVJVSL-JKSBSHDWSA-N	C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC(=CC=C3)F)O[C@H]1CN(C)S(=O)(=O)C)[C@H](C)CO	489.562	InChI=1S/C24H28FN3O5S/c1-16-13-28(17(2)15-29)24(30)21-11-19(9-8-18-6-5-7-20(25)10-18)12-26-23(21)33-22(16)14-27(3)34(4,31)32/h5-7,10-12,16-17,22,29H,13-15H2,1-4H3/t16-,17+,22-/m0/s1	C24H28FN3O5S				lincs	LSM-17601;	;formula	C24H28FN3O5S
chebi:43638				N-(morpholin-4-ylsulfonyl)-L-phenylalanyl-3-(2-amino-1,3-thiazol-4-yl)-N-\{(1R,2R,3S)-1-[(1R)-cyclohex-3-en-1-ylmethyl]-2,3-dihydroxy-5-methylhexyl\}-L-alaninamide		C33H50N6O7S2	InChI=1S/C33H50N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h3-5,7-8,11-12,21-23,26-30,38,40-41H,6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t23-,26+,27-,28-,29-,30+/m0/s1	N-(morpholin-4-ylsulfonyl)-L-phenylalanyl-3-(2-amino-1,3-thiazol-4-yl)-N-{(1R,2R,3S)-1-[(1R)-cyclohex-3-en-1-ylmethyl]-2,3-dihydroxy-5-methylhexyl}-L-alaninamide	N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE	706.91834	[H]O[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])S(=O)(=O)N1C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])c1nc(sc1[H])N([H])[H])C([H])([H])[C@@]1([H])C([H])([H])C([H])=C([H])C([H])([H])C1([H])[H]	NZCOCZHRRKSGSQ-LUFJSDQJSA-N		chebi:46761		pdbechem	L1A;	;formula	C33H50N6O7S2
chebi:131079				(1S)-N1'-(3,5-dimethyl-4-isoxazolyl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1',2-dicarboxamide		590.646	InChI=1S/C31H35FN6O5/c1-18-27(19(2)43-35-18)34-29(40)37-13-11-31(12-14-37)17-38(30(41)33-21-7-5-20(32)6-8-21)25(16-39)28-26(31)23-10-9-22(42-4)15-24(23)36(28)3/h5-10,15,25,39H,11-14,16-17H2,1-4H3,(H,33,41)(H,34,40)/t25-/m1/s1	C31H35FN6O5	UJHMBSRJMYXUMX-RUZDIDTESA-N	CC1=C(C(=NO1)C)NC(=O)N2CCC3(CC2)CN([C@@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO)C(=O)NC6=CC=C(C=C6)F				lincs	LSM-42627;	;formula	C31H35FN6O5
chebi:83025				2alpha-hydroxytestosterone		ZOIPFFUVGMVQGE-DTQPDNRZSA-N	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](O)C[C@]34C)[C@@H]1CC[C@@H]2O	C19H28O3	InChI=1S/C19H28O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18-,19-/m0/s1	304.42380	2alpha,17beta-dihydroxyandrost-4-en-3-one		chebi:47909		pmid	10245	15372139;	;formula	C19H28O3;	;reaxys	2625793
chebi:34364				4,4'-dichlorobiphenyl		p,p-DCBP	4,4'-Dichlorobiphenyl	InChI=1S/C12H8Cl2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H	YTBRNEUEFCNVHC-UHFFFAOYSA-N	4,4'-dichloro-1,1'-biphenyl	Clc1ccc(cc1)-c1ccc(Cl)cc1	p,p'-Dichlorobiphenyl	C12H8Cl2	223.09732	p,p-Dcbp	PCB 15		chebi:36718		cas	2050-68-2;	;kegg	C14248;	;pmid	22755535	24369744;	;formula	C12H8Cl2;	;reaxys	2044700
chebi:116689				2-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxo-4-isoquinolinylidene]methylamino]benzoic acid		428.438	COC1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3C(=CNC4=CC=CC=C4C(=O)O)C2=O	InChI=1S/C25H20N2O5/c1-32-17-12-10-16(11-13-17)15-27-23(28)19-7-3-2-6-18(19)21(24(27)29)14-26-22-9-5-4-8-20(22)25(30)31/h2-14,26H,15H2,1H3,(H,30,31)	C25H20N2O5	ZERNVEIBAJRATR-UHFFFAOYSA-N				lincs	LSM-28144;	;formula	C25H20N2O5
chebi:125997				(1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C24H27FN4O3	438.495	InChI=1S/C24H27FN4O3/c1-32-17-6-7-18-19(12-17)28-22-20(13-30)26-14-24(21(18)22)8-10-29(11-9-24)23(31)27-16-4-2-15(25)3-5-16/h2-7,12,20,26,28,30H,8-11,13-14H2,1H3,(H,27,31)/t20-/m0/s1	COC1=CC2=C(C=C1)C3=C(N2)[C@@H](NCC34CCN(CC4)C(=O)NC5=CC=C(C=C5)F)CO	BTGJIKOGACELSD-FQEVSTJZSA-N				lincs	LSM-37564;	;formula	C24H27FN4O3
chebi:92145				3-[3-(4-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropanamide		InChI=1S/C17H23N3O2/c1-3-5-6-13-7-9-14(10-8-13)17-19-16(22-20-17)12-11-15(21)18-4-2/h7-10H,3-6,11-12H2,1-2H3,(H,18,21)	C17H23N3O2	301.384	UUYOFAMMIFCNPB-UHFFFAOYSA-N	CCCCC1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)NCC				lincs	LSM-2164;	;formula	C17H23N3O2
chebi:117933				N-[(2R,3R,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]-3-(1-piperidinyl)propanamide		486.433	LTXSPIFYGNBEMC-WMQCIHAUSA-N	C1CCN(CC1)CCC(=O)N[C@@H]2CC[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl	InChI=1S/C23H33Cl2N3O4/c24-18-6-4-16(12-19(18)25)14-26-23(31)13-17-5-7-20(21(15-29)32-17)27-22(30)8-11-28-9-2-1-3-10-28/h4,6,12,17,20-21,29H,1-3,5,7-11,13-15H2,(H,26,31)(H,27,30)/t17-,20+,21-/m0/s1	C23H33Cl2N3O4				lincs	LSM-29382;	;formula	C23H33Cl2N3O4
chebi:127597				[(2S,3R)-3-phenyl-6-(2-pyridinylmethyl)-1-(5-pyrimidinylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol		WURJDUNUSFAORT-FGZHOGPDSA-N	C1C2(CN1CC3=CC=CC=N3)[C@@H]([C@H](N2CC4=CN=CN=C4)CO)C5=CC=CC=C5	C23H25N5O	InChI=1S/C23H25N5O/c29-14-21-22(19-6-2-1-3-7-19)23(28(21)12-18-10-24-17-25-11-18)15-27(16-23)13-20-8-4-5-9-26-20/h1-11,17,21-22,29H,12-16H2/t21-,22-/m1/s1	387.478				lincs	LSM-39154;	;formula	C23H25N5O
chebi:121317				(4-chlorophenyl)-[6,7-dichloro-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-3-benzofuranyl]methanone		CC1=C(C2=C(C(=C(C(=C2O1)Cl)Cl)O)CN(C)C)C(=O)C3=CC=C(C=C3)Cl	412.695	C19H16Cl3NO3	VIYMPGWTEWZRDT-UHFFFAOYSA-N	InChI=1S/C19H16Cl3NO3/c1-9-13(17(24)10-4-6-11(20)7-5-10)14-12(8-23(2)3)18(25)15(21)16(22)19(14)26-9/h4-7,25H,8H2,1-3H3		chebi:76224		lincs	LSM-32760;	;formula	C19H16Cl3NO3
chebi:104316				N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide		ILZDYFIBDLQWDD-MCFFVMPBSA-N	486.562	C25H34N4O6	CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@H]1C)C)OC)C	InChI=1S/C25H34N4O6/c1-7-23(30)29-12-15(2)22(33-6)13-28(5)25(32)19-9-8-18(11-21(19)34-14-16(29)3)26-24(31)20-10-17(4)35-27-20/h8-11,15-16,22H,7,12-14H2,1-6H3,(H,26,31)/t15-,16-,22+/m1/s1		chebi:24995		lincs	LSM-15681;	;formula	C25H34N4O6
chebi:62296				beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->3)-[beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer		(2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside	[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)O[C@@H]2CO)[C@@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO	beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-[beta-D-GalpNAc-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer	1713.74800	C72H122N5O41R		chebi:36545		pmid	7691804;	;formula	C72H122N5O41R
chebi:47356				7-chloro-L-tryptophan		238.67000	7-chloro-L-tryptophan	InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1	7-chlorotryptophan	DMQFGLHRDFQKNR-VIFPVBQESA-N	C11H11ClN2O2	N[C@@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O		chebi:83822	chebi:55354		beilstein	5273437;	;formula	C11H11ClN2O2
chebi:127526				3-[(3aR,4R,9bR)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile		WTDKFZXRKKYFSG-IEZKXTBUSA-N	C1CN([C@@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3)C4=CC=CC(=C4)C#N)CO)S(=O)(=O)C5=CC=C(C=C5)F	InChI=1S/C25H22FN3O3S/c26-19-5-7-20(8-6-19)33(31,32)29-11-10-21-24(15-30)28-23-9-4-18(13-22(23)25(21)29)17-3-1-2-16(12-17)14-27/h1-9,12-13,21,24-25,28,30H,10-11,15H2/t21-,24+,25-/m1/s1	463.526	C25H22FN3O3S				lincs	LSM-39084;	;formula	C25H22FN3O3S
chebi:101883				N-[(2S,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(1-piperidinyl)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-thiophenecarboxamide		497.609	IFOOEWPAOUEVPY-DWLFOUALSA-N	InChI=1S/C26H31N3O5S/c1-28-20-9-8-18(15-24(30)29-11-3-2-4-12-29)34-22(20)16-33-21-10-7-17(14-19(21)26(28)32)27-25(31)23-6-5-13-35-23/h5-7,10,13-14,18,20,22H,2-4,8-9,11-12,15-16H2,1H3,(H,27,31)/t18-,20+,22-/m0/s1	C26H31N3O5S	CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CS4)CC(=O)N5CCCCC5				lincs	LSM-13244;	;formula	C26H31N3O5S
chebi:87693				(S)-ranolazine		InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)/t20-/m0/s1	C24H33N3O4	427.537	N-(2,6-dimethylphenyl)-2-{4-[(2S)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide	XKLMZUWKNUAPSZ-FQEVSTJZSA-N	C1(=C(C=CC=C1)OC)OC[C@H](CN2CCN(CC2)CC(NC3=C(C=CC=C3C)C)=O)O		chebi:87690		reaxys	22597659;	;formula	C24H33N3O4
chebi:132075				N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoate		C(=C/[C@H](C/C=C\\CCCCC)OO)\\C=C/C/C=C\\CCCC(=O)NCCCC([O-])=O	OFKDGLASQWCAIZ-YLIHFPLRSA-M	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoyl]-gamma-aminobutanoate	N-[12(S)-HPETE]-gamma-aminobutyrate	C24H38NO5	N-(12-S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoyl-gamma-aminobutanoate	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyrate	N-[12(S)-HPETE]-GABA(1-)	N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-eicosatetraenoyl]-gamma-aminobutyrate	4-{[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino}butanoate	420.563	InChI=1S/C24H39NO5/c1-2-3-4-5-10-13-17-22(30-29)18-14-11-8-6-7-9-12-15-19-23(26)25-21-16-20-24(27)28/h7-11,13-14,18,22,29H,2-6,12,15-17,19-21H2,1H3,(H,25,26)(H,27,28)/p-1/b9-7-,11-8-,13-10-,18-14+/t22-/m0/s1		chebi:133575	chebi:35757		formula	C24H38NO5
chebi:43927				5-O-[8-(cis-2,6-dimethylmorpholino)octylcarbamoyl]eseroline		(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl {8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]octyl}carbamate	InChI=1S/C28H46N4O3/c1-21-19-32(20-22(2)34-21)16-11-9-7-6-8-10-15-29-27(33)35-23-12-13-25-24(18-23)28(3)14-17-30(4)26(28)31(25)5/h12-13,18,21-22,26H,6-11,14-17,19-20H2,1-5H3,(H,29,33)/t21-,22+,26-,28+/m1/s1	CIS-2,6-DIMETHYLMORPHOLINOOCTYLCARBAMYLESEROLINE	Mf 268	C28H46N4O3	486.69000	[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCCCN3C[C@H](C)O[C@H](C)C3)ccc1N2C	CJMJXTWMGXRFOM-FKTURHEWSA-N		chebi:23003		cas	154619-51-9;	;formula	C28H46N4O3
chebi:99538				N-[(5S,6R,9S)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		515.593	MHGGQJRIOQBKBK-FIAZIHOUSA-N	C28H35F2N3O4	C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=C(C=CC(=C4)F)F	InChI=1S/C28H35F2N3O4/c1-17-13-33(14-20-11-21(29)7-10-24(20)30)18(2)16-37-25-12-22(31-27(34)19-5-6-19)8-9-23(25)28(35)32(3)15-26(17)36-4/h7-12,17-19,26H,5-6,13-16H2,1-4H3,(H,31,34)/t17-,18+,26-/m1/s1		chebi:24995		lincs	LSM-10917;	;formula	C28H35F2N3O4
chebi:131317				N-[[(4S,5S)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide		C24H34N2O5S	InChI=1S/C24H34N2O5S/c1-16-13-26(17(2)15-27)32(29,30)23-11-10-20(18-6-4-5-7-18)12-21(23)31-22(16)14-25(3)24(28)19-8-9-19/h6,10-12,16-17,19,22,27H,4-5,7-9,13-15H2,1-3H3/t16-,17-,22+/m0/s1	462.604	XQHDQSGGBUREBX-PNLZDCPESA-N	C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@@H]1CN(C)C(=O)C4CC4)[C@@H](C)CO		chebi:35618		lincs	LSM-39337;	;formula	C24H34N2O5S
chebi:127993				[(1S)-7-methoxy-2,9-dimethyl-1'-thiophen-2-ylsulfonyl-1-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		HMRHVJMZJNBTAN-QGZVFWFLSA-N	InChI=1S/C21H25N3O4S2/c1-22-11-21(12-24(13-21)30(26,27)18-5-4-8-29-18)19-15-7-6-14(28-3)9-16(15)23(2)20(19)17(22)10-25/h4-9,17,25H,10-13H2,1-3H3/t17-/m1/s1	447.574	C21H25N3O4S2	CN1CC2(CN(C2)S(=O)(=O)C3=CC=CS3)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C				lincs	LSM-39549;	;formula	C21H25N3O4S2
chebi:73022				Ac-His-D-Pro-NH2		C13H19N5O3	CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(N)=O	293.32170	N(alpha)-acetyl-L-histidyl-D-prolinamide	N-ACETYL-L-HIS-D-PRO-NH2	SWBJFMHHQOBNAT-WDEREUQCSA-N	InChI=1S/C13H19N5O3/c1-8(19)17-10(5-9-6-15-7-16-9)13(21)18-4-2-3-11(18)12(14)20/h6-7,10-11H,2-5H2,1H3,(H2,14,20)(H,15,16)(H,17,19)/t10-,11+/m0/s1	Ac-Hp-NH2		chebi:46761		pdb	1MCQ;	;pmid	8346191;	;formula	C13H19N5O3
chebi:96169				N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide		529.650	InChI=1S/C27H35N3O6S/c1-6-7-8-10-21-13-24-26(28-15-21)36-25(19(2)16-30(27(24)32)20(3)18-31)17-29(4)37(33,34)23-12-9-11-22(14-23)35-5/h9,11-15,19-20,25,31H,6-7,16-18H2,1-5H3/t19-,20+,25-/m0/s1	LMGISOPGJGQDCH-DFIYOIEZSA-N	C27H35N3O6S	CCCC#CC1=CC2=C(N=C1)O[C@H]([C@H](CN(C2=O)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC(=C3)OC		chebi:35358		lincs	LSM-7548;	;formula	C27H35N3O6S
chebi:89775				TG(16:0/18:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso6]		TG(16:0/18:1/20:4)	C57H100O6	TAG(16:0/18:1w9/20:4w6)	Tracylglycerol(16:0/18:1w9/20:4w6)	(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate	Tracylglycerol(54:5)	TAG(54:5)	InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16,19,25-27,29-30,32,38,41,54H,4-15,17-18,20-24,28,31,33-37,39-40,42-53H2,1-3H3/b19-16-,27-25-,29-26-,32-30-,41-38-/t54-/m1/s1	Triacylglycerol	O(C(=O)CCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC	881.402	TG(54:5)	1-Palmitoyl-2-oleoyl-3-arachidonoyl-glycerol	TG(16:0/18:1w9/20:4w6)	Tracylglycerol(16:0/18:1/20:4)	Tracylglycerol(16:0/18:1n9/20:4n6)	KKABVOCYVJCRKP-PZOQESJISA-N	Triglyceride	TAG(16:0/18:1n9/20:4n6)	TG(16:0/18:1n9/20:4n6)	TAG(16:0/18:1/20:4)		chebi:17855		wikipedia	Triacylglycerol;	;hmdb	HMDB05385;	;metacyc	Triacylglycerols;	;formula	C57H100O6;	;pmid	20671299
chebi:82550				Vinylidene fluoride		BQCIDUSAKPWEOX-UHFFFAOYSA-N	64.03410	1,1-Difluoroethene	FC(F)=C	C2H2F2	InChI=1S/C2H2F2/c1-2(3)4/h1H2				cas	75-38-7;	;kegg	C19547;	;formula	C2H2F2
chebi:18227		chebi:15109	chebi:9262	chebi:26758		sterigmatocystin		UTSVPXMQSFGQTM-DCXZOGHSSA-N	(3aR,12cS)-8-hydroxy-6-methoxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one	sterigmatocystin	C18H12O6	[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(O)c1c2=O	Sterigmatocystin	InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1	8-Hydroxy-6-methoxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one	324.28428				wikipedia	Sterigmatocystin;	;kegg	C00961;	;formula	C18H12O6;	;lipid_maps_instance	LMPK10000001;	;cas	10048-13-2;	;pmid	21431817	11727790	17540384	15968996	20929267	21530923	21119680	21688557	12739707	19998385	15283159;	;knapsack	C00000563;	;reaxys	1299458
chebi:130141				2-cyclopropyl-1-[(1R)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-(pyridin-4-ylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone		460.569	C27H32N4O3	BUWFSNNSDIMSNN-QHCPKHFHSA-N	InChI=1S/C27H32N4O3/c1-29-22-12-20(34-2)5-6-21(22)25-26(29)23(14-32)31(24(33)11-18-3-4-18)17-27(25)15-30(16-27)13-19-7-9-28-10-8-19/h5-10,12,18,23,32H,3-4,11,13-17H2,1-2H3/t23-/m0/s1	CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)CC5=CC=NC=C5)C(=O)CC6CC6)CO				lincs	LSM-41691;	;formula	C27H32N4O3
chebi:8568				Protein glutamate methyl ester		186.166	COC(=O)CC[C@H](NC([*])=O)C(=O)N[*]	Protein glutamate methyl ester	C7H10N2O4R2	Protein L-glutamate O5-methyl ester	Protein L-glutamate methyl ester				kegg	C04142;	;formula	C7H10N2O4R2
chebi:75877				quercetin 7-O-beta-L-rhamnopyranoside		448.37690	C21H20O11	QPHXPNUXTNHJOF-ILNLLTACSA-N	InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21+/m0/s1	C[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(O)c3=O)[C@H](O)[C@H](O)[C@H]1O	2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl 6-deoxy-beta-L-mannopyranoside		chebi:28802	chebi:27426		reaxys	6548587;	;formula	C21H20O11
chebi:118666				2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[2-(4-morpholinyl)-1-oxoethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		VZQKOZAJNGTVKC-VBSBHUPXSA-N	C22H33N3O5	C[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2CC[C@H]([C@H](O2)CO)NC(=O)CN3CCOCC3	InChI=1S/C22H33N3O5/c1-16(17-5-3-2-4-6-17)23-21(27)13-18-7-8-19(20(15-26)30-18)24-22(28)14-25-9-11-29-12-10-25/h2-6,16,18-20,26H,7-15H2,1H3,(H,23,27)(H,24,28)/t16-,18-,19-,20-/m1/s1	419.515		chebi:22475		lincs	LSM-30115;	;formula	C22H33N3O5
chebi:30178				sodium perborate		Na2[B2(O2)2(OH)4]	Sodium perborate	JBUKJLNBQDQXLI-UHFFFAOYSA-N	[Na+].[Na+].O[B-]1(O)OO[B-](O)(O)OO1	InChI=1S/B2H4O8.2Na/c3-1(4)7-9-2(5,6)10-8-1;;/h3-6H;;/q-2;2*+1	disodium tetrahydroxidodi-mu-peroxido-diborate	199.62800	B2H4Na2O8				cas	15120-21-5;	;gmelin	121732;	;formula	B2H4Na2O8
chebi:99411				N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-6-yl]cyclobutanecarboxamide		InChI=1S/C24H33N3O5/c1-26-7-9-27(10-8-26)22(29)13-17-12-19-18-11-16(25-24(30)15-3-2-4-15)5-6-20(18)32-23(19)21(14-28)31-17/h5-6,11,15,17,19,21,23,28H,2-4,7-10,12-14H2,1H3,(H,25,30)/t17-,19+,21-,23-/m0/s1	CN1CCN(CC1)C(=O)C[C@@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)C5CCC5	SOARVSRWKWCBLL-FTJYFCJYSA-N	443.537	C24H33N3O5				lincs	LSM-10790;	;formula	C24H33N3O5
chebi:87654				basic brown 1		C18H18N8	4,4'-(1,3-Phenylenebis(azo))bis(1,3-benzenediamine)	BDFZFGDTHFGWRQ-UHFFFAOYSA-N	4,4'-[1,3-phenylenebis(diazene-2,1-diyl)]di(benzene-1,3-diamine)	Nc1ccc(N=Nc2cccc(c2)N=Nc2ccc(N)cc2N)c(N)c1	InChI=1S/C18H18N8/c19-11-4-6-17(15(21)8-11)25-23-13-2-1-3-14(10-13)24-26-18-7-5-12(20)9-16(18)22/h1-10H,19-22H2	346.38910	C.I. Basic Brown 1	Bismark brown Y free base				cas	1052-38-6;	;pmid	16298056	17462883;	;formula	C18H18N8;	;reaxys	1829673
chebi:111789				N-[[(2S,3R)-10-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide		NFFRJINEVFDSRM-JTDSTZFVSA-N	InChI=1S/C22H33N5O5S/c1-15-10-27(16(2)13-28)22(29)17-8-7-9-18(24(3)4)21(17)32-19(15)11-26(6)33(30,31)20-12-25(5)14-23-20/h7-9,12,14-16,19,28H,10-11,13H2,1-6H3/t15-,16+,19-/m1/s1	C22H33N5O5S	C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)N(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO	479.595		chebi:23665		lincs	LSM-23202;	;formula	C22H33N5O5S
chebi:473992		chebi:31926		nystatin A1		InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31?,32?,33?,34?,35?,36?,37?,38?,40?,41-,42+,43+,44-,46+,47+/m0/s1	926.09490	C47H75NO17	(1S,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E)-33-[(3-amino-3,6-dideoxy-alpha-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid	VQOXZBDYSJBXMA-RKEBNKJGSA-N	C[C@@H]1OC(=O)CC(O)CC(O)CC(O)CCC(O)C(O)C[C@]2(O)CC(O)C(C(CC(O[C@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\CC\\C=C\\C=C\\[C@H](C)[C@@H](O)[C@H]1C)O2)C(O)=O		chebi:59676	chebi:33575		beilstein	12153125;	;formula	C47H75NO17;	;lipid_maps_instance	LMPK06000004
chebi:70101				(2E,4E)-N-isobutyl-2,4-dodecadienamide		C16H29NO	CCCCCCC\\C=C\\C=C\\C(=O)NCC(C)C	InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+	251.40760	BBRMJCAPNGJKEM-AQASXUMVSA-N		chebi:29348		pmid	21158422;	;formula	C16H29NO
chebi:46261				N-phenylthiourea		phenyl-2-thiourea	monophenyl thiourea	NC(=S)Nc1ccccc1	PTC	InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)	PhNHC(=S)NH2	PhNHCSNH2	1-phenyl-2-thiourea	alpha-phenylthiourea	1-phenylthiourea	PhNHC(S)NH2	phenylthiourea	C7H8N2S	FULZLIGZKMKICU-UHFFFAOYSA-N	152.21700	phenylthiocarbamide	PTU				wikipedia	Phenylthiocarbamide;	;pdbechem	URS;	;formula	C7H8N2S;	;cas	103-85-5;	;drugbank	DB03694;	;reaxys	907309;	;pmid	22761952	834304	20484932	23598058	22690050	4113332	26226450	13914407	21534859	25962731	26005654	22656649	27402661;	;metacyc	CPD-7084
chebi:125135				[(1R,5S)-7-[4-(4-methoxyphenyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-(2-pyrazinyl)methanone		InChI=1S/C23H22N4O2/c1-29-18-8-6-16(7-9-18)15-2-4-17(5-3-15)22-20-13-27(14-21(22)26-20)23(28)19-12-24-10-11-25-19/h2-12,20-22,26H,13-14H2,1H3/t20-,21+,22?	386.447	C23H22N4O2	NAGSQVHNDMUYLK-CBQGHPETSA-N	COC1=CC=C(C=C1)C2=CC=C(C=C2)C3[C@H]4CN(C[C@@H]3N4)C(=O)C5=NC=CN=C5				lincs	LSM-36597;	;formula	C23H22N4O2
chebi:48915		chebi:33876	chebi:22284		allaric acid anion		allarates	alarate	allaric acid anions		chebi:24576		formula	
chebi:118647				2-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(3-pyridinyl)-1-triazolyl]ethyl]-3-oxanyl]benzamide		425.457	C1C[C@H]([C@@H](O[C@H]1CCN2C=C(N=N2)C3=CN=CC=C3)CO)NC(=O)C4=CC=CC=C4F	C22H24FN5O3	USSZBVMKFITLQI-BSIFCXSSSA-N	InChI=1S/C22H24FN5O3/c23-18-6-2-1-5-17(18)22(30)25-19-8-7-16(31-21(19)14-29)9-11-28-13-20(26-27-28)15-4-3-10-24-12-15/h1-6,10,12-13,16,19,21,29H,7-9,11,14H2,(H,25,30)/t16-,19-,21+/m1/s1				lincs	LSM-30096;	;formula	C22H24FN5O3
chebi:29069		chebi:26093	chebi:44902	chebi:8174	chebi:14832		phthalic acid		1,2-Benzenedicarboxylic acid	InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)	Phthalic acid	166.13084	C8H6O4	XNGIFLGASWRNHJ-UHFFFAOYSA-N	benzene-1,2-dicarboxylic acid	ortho-phthalic acid	o-benzenedicarboxylic acid	OC(=O)c1ccccc1C(O)=O	phthalic acid	PHTHALIC ACID		chebi:26094		wikipedia	Phthalic_acid;	;cas	88-99-3;	;pdbechem	PHT;	;kegg	C01606;	;formula	C8H6O4;	;gmelin	27343;	;beilstein	608199;	;drugbank	DB02746;	;pmid	10682108	16804812	9838120	15016950;	;reaxys	608199
chebi:17059		chebi:19694	chebi:1202	chebi:11617		2-methylcholine		C6H16NO	2-hydroxy-N,N,N-trimethylpropanaminium	118.19738	beta-Methylcholine	JPKKMFOXWKNEEN-UHFFFAOYSA-N	InChI=1S/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1	CC(O)C[N+](C)(C)C	beta-methylcholine	2-Methylcholine		chebi:23217		cas	7562-87-0;	;beilstein	1738004;	;kegg	C02224;	;gmelin	362803;	;formula	C6H16NO
chebi:115763				1-[(5R,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea		CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C)C)OC)C	C22H36N4O4	KXQBGTLFJGTYSJ-FTRWYGJKSA-N	420.546	InChI=1S/C22H36N4O4/c1-7-10-23-22(28)24-17-8-9-18-19(11-17)30-14-16(3)25(4)12-15(2)20(29-6)13-26(5)21(18)27/h8-9,11,15-16,20H,7,10,12-14H2,1-6H3,(H2,23,24,28)/t15-,16-,20-/m0/s1		chebi:24995		lincs	LSM-27220;	;formula	C22H36N4O4
chebi:34335				3-Hydroxy-2-acetamidofluorene		C15H13NO2	239.270	MNPABTKJCQDDNY-UHFFFAOYSA-N	CC(=O)Nc1cc2Cc3ccccc3-c2cc1O	InChI=1S/C15H13NO2/c1-9(17)16-14-7-11-6-10-4-2-3-5-12(10)13(11)8-15(14)18/h2-5,7-8,18H,6H2,1H3,(H,16,17)	3-Hydroxy-2-acetamidofluorene	N-(3-Hydroxy-2-fluorenyl)acetamide				cas	1838-56-8;	;kegg	C14656;	;formula	C15H13NO2
chebi:7815				oxalosuccinic acid		InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)	C6H6O7	1-oxopropane-1,2,3-tricarboxylic acid	UFSCUAXLTRFIDC-UHFFFAOYSA-N	1-oxopropane-1,2,3-tricarboxylate	Oxalosuccinic acid	190.10764	OC(=O)CC(C(O)=O)C(=O)C(O)=O	Oxalbernsteinsaeure	Oxalosuccinate		chebi:27093		wikipedia	Oxalosuccinic_acid;	;kegg	C05379;	;hmdb	HMDB03974;	;formula	C6H6O7;	;cas	1948-82-9;	;pmid	18914069	14089428;	;reaxys	1790215
chebi:3352				Candletoxin A		CCC(C)C(=O)OC[C@]1(C)[C@H]2[C@@H]3C=C(COC(C)=O)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]3(O)[C@H](C)C[C@@]12OC(=O)Cc1ccccc1	Candletoxin A	C35H44O9	608.720	InChI=1S/C35H44O9/c1-7-20(2)31(39)43-19-32(6)29-26-14-25(18-42-23(5)36)17-33(40)27(13-21(3)30(33)38)35(26,41)22(4)16-34(29,32)44-28(37)15-24-11-9-8-10-12-24/h8-14,20,22,26-27,29,40-41H,7,15-19H2,1-6H3/t20?,22-,26+,27-,29-,32-,33-,34+,35-/m1/s1	RWBRLONUEAWHRE-HBLGUWCISA-N		chebi:37532		cas	64854-99-5;	;kegg	C09068;	;knapsack	C00003409;	;formula	C35H44O9
chebi:109664				2-[ethyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]-N-(3-fluorophenyl)acetamide		WIRGMXCGXDTZIJ-UHFFFAOYSA-N	CCN(CC1=NC(=O)C2=CC=CC=C2N1)CC(=O)NC3=CC(=CC=C3)F	354.379	C19H19FN4O2	InChI=1S/C19H19FN4O2/c1-2-24(12-18(25)21-14-7-5-6-13(20)10-14)11-17-22-16-9-4-3-8-15(16)19(26)23-17/h3-10H,2,11-12H2,1H3,(H,21,25)(H,22,23,26)		chebi:22475		lincs	LSM-21092;	;formula	C19H19FN4O2
chebi:62417				arabidiol		(13R)-malabarica-17,21-diene-3beta,14-diol	InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30+/m0/s1	arabidiol	444.73270	(3R,3aR,5aR,7S,9aR,9bR)-3-[(2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,6,9a-tetramethyldodecahydro-1H-cyclopenta[a]naphthalen-7-ol	C30H52O2	[H][C@]1(CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C)[C@](C)(O)CC\\C=C(/C)CCC=C(C)C	KCSCTOANDBOIGV-ZFAZNOKVSA-N		chebi:35681	chebi:26878		pmid	16774269	17474751;	;formula	C30H52O2;	;reaxys	11037015
chebi:130173				[(1S)-1'-[(2-fluorophenyl)methyl]-7-methoxy-9-methyl-1-spiro[2,3-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol		CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](NCC34CCN(CC4)CC5=CC=CC=C5F)CO	C25H30FN3O2	423.524	MHVUCJBQMPKDOC-OAQYLSRUSA-N	InChI=1S/C25H30FN3O2/c1-28-22-13-18(31-2)7-8-19(22)23-24(28)21(15-30)27-16-25(23)9-11-29(12-10-25)14-17-5-3-4-6-20(17)26/h3-8,13,21,27,30H,9-12,14-16H2,1-2H3/t21-/m1/s1				lincs	LSM-41723;	;formula	C25H30FN3O2
chebi:103861				4-[3-(1-naphthalenyl)prop-2-ynyl]-4-(3-phenylprop-2-ynyl)morpholin-4-ium		InChI=1S/C26H24NO/c1-2-9-23(10-3-1)11-7-17-27(19-21-28-22-20-27)18-8-15-25-14-6-13-24-12-4-5-16-26(24)25/h1-6,9-10,12-14,16H,17-22H2/q+1	C26H24NO	C1COCC[N+]1(CC#CC2=CC=CC=C2)CC#CC3=CC=CC4=CC=CC=C43	366.476	CUICAVLQGXKHLF-UHFFFAOYSA-N				lincs	LSM-15212;	;formula	C26H24NO
chebi:110987				N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		QUSLWNNTNFDPAB-HNFJUSDZSA-N	545.755	C31H51N3O5	C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3	InChI=1S/C31H51N3O5/c1-22-19-34(23(2)21-35)31(37)27-18-26(32(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-33(6)30(36)25-13-8-7-9-14-25/h15-16,18,22-25,29,35H,7-14,17,19-21H2,1-6H3/t22-,23+,24-,29+/m0/s1		chebi:24995		lincs	LSM-22431;	;formula	C31H51N3O5
chebi:125661				1-[2-(4-azidophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine		KBVQLEZNOLBMGH-UHFFFAOYSA-N	InChI=1S/C19H20F3N5/c20-19(21,22)16-2-1-3-18(14-16)27-12-10-26(11-13-27)9-8-15-4-6-17(7-5-15)24-25-23/h1-7,14H,8-13H2	C19H20F3N5	C1CN(CCN1CCC2=CC=C(C=C2)N=[N+]=[N-])C3=CC=CC(=C3)C(F)(F)F	375.392				lincs	LSM-37222;	;formula	C19H20F3N5
chebi:120177				2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[[(2-methoxyanilino)-oxomethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide		C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2CC[C@H]([C@H](O2)CO)NC(=O)NC3=CC=CC=C3OC	C24H31N3O5	InChI=1S/C24H31N3O5/c1-16(17-8-4-3-5-9-17)25-23(29)14-18-12-13-20(22(15-28)32-18)27-24(30)26-19-10-6-7-11-21(19)31-2/h3-11,16,18,20,22,28H,12-15H2,1-2H3,(H,25,29)(H2,26,27,30)/t16-,18+,20-,22-/m1/s1	441.521	BCMJULRZXHZHRC-HOQQESESSA-N				lincs	LSM-31620;	;formula	C24H31N3O5
chebi:104215				N-(2-hydroxypropyl)-1-[(4-phenylmethoxyphenyl)methyl]-4-piperidinecarboxamide		C23H30N2O3	InChI=1S/C23H30N2O3/c1-18(26)15-24-23(27)21-11-13-25(14-12-21)16-19-7-9-22(10-8-19)28-17-20-5-3-2-4-6-20/h2-10,18,21,26H,11-17H2,1H3,(H,24,27)	382.497	CC(CNC(=O)C1CCN(CC1)CC2=CC=C(C=C2)OCC3=CC=CC=C3)O	PZMYTSMOBROBFO-UHFFFAOYSA-N				lincs	LSM-15579;	;formula	C23H30N2O3
chebi:74394				Met-Ala zwitterion		methionylalanine zwitterion	C8H16N2O3S	CSCC[C@H]([NH3+])C(=O)N[C@@H](C)C([O-])=O	L-methionyl-L-alanine	JHKXZYLNVJRAAJ-WDSKDSINSA-N	L-methionyl-L-alanine zwitterion	InChI=1S/C8H16N2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1	220.28900	MA zwitterion	L-Met-L-Ala zwitterion	(2S)-2-{[(2S)-2-azaniumyl-4-(methylsulfanyl)butanoyl]amino}propanoate		chebi:60466		metacyc	CPD-13390;	;formula	C8H16N2O3S
chebi:70432				platyconic acid B lactone		ZWMFBBNLGBKQQH-YNGPTOQBSA-N	platycogenic acid A 3-O-[beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl]-28-O-[alpha-L-apiofuranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinoside]-gamma-lactone	1383.43240	InChI=1S/C63H98O33/c1-23-44(92-50-43(79)45(27(68)18-84-50)93-54-47(80)61(83,20-65)22-87-54)39(75)42(78)51(88-23)94-46-34(70)26(67)17-85-53(46)96-55(81)62-12-11-57(2,3)13-25(62)24-7-8-31-58(4)14-28-48(63(21-66,56(82)91-28)32(58)9-10-59(31,5)60(24,6)15-33(62)69)95-52-41(77)38(74)36(72)30(90-52)19-86-49-40(76)37(73)35(71)29(16-64)89-49/h7,23,25-54,64-80,83H,8-22H2,1-6H3/t23-,25-,26-,27+,28-,29+,30+,31+,32+,33+,34-,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49+,50-,51-,52-,53-,54-,58+,59+,60+,61+,62+,63+/m0/s1	[H][C@@]1(OC[C@H]2O[C@@]([H])(O[C@H]3[C@@H]4C[C@@]5(C)[C@@]([H])(CC[C@]6(C)[C@]5([H])CC=C5[C@]7([H])CC(C)(C)CC[C@@]7([C@H](O)C[C@@]65C)C(=O)O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@]5([H])O[C@@H](C)[C@H](O[C@]6([H])OC[C@@H](O)[C@H](O[C@]7([H])OC[C@](O)(CO)[C@H]7O)[C@H]6O)[C@@H](O)[C@H]5O)[C@]3(CO)C(=O)O4)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	C63H98O33				pmid	20939516;	;formula	C63H98O33
chebi:67892				ferruginene B, (rel)-		ZOCFYPAYCMVCQS-QOACGZPJSA-N	[H][C@]12Oc3cc(C)cc(O)c3[C@@]1([H])[C@@H](CC[C@]2(C)O)C(=C)C\\C=C\\C(C)(C)O	C22H30O4	InChI=1S/C22H30O4/c1-13-11-16(23)19-17(12-13)26-20-18(19)15(8-10-22(20,5)25)14(2)7-6-9-21(3,4)24/h6,9,11-12,15,18,20,23-25H,2,7-8,10H2,1,3-5H3/b9-6+/t15-,18+,20-,22-/m0/s1	358.47120	rel-(5aS,6S,9R,9aR)-9-[(4E)-6-Hydroxy-6-methyl-1,4-heptadien-2-yl]-3,6-dimethyl-5a,6,7,8,9,9a-hexahydrodibenzo[b,d]furan-1,6-diol				pmid	21443171;	;formula	C22H30O4
chebi:81914				Dinobuton		CCC(C)c1cc(cc(c1OC(=O)OC(C)C)[N+]([O-])=O)[N+]([O-])=O	C14H18N2O7	326.30190	HDWLUGYOLUHEMN-UHFFFAOYSA-N	InChI=1S/C14H18N2O7/c1-5-9(4)11-6-10(15(18)19)7-12(16(20)21)13(11)23-14(17)22-8(2)3/h6-9H,5H2,1-4H3				cas	973-21-7;	;kegg	C18721;	;formula	C14H18N2O7
chebi:119010				N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-propan-2-yl-1-triazolyl)ethyl]-3-oxanyl]-1-phenylmethanesulfonamide		RRAIEYROWAKKHB-NSHGMRRFSA-N	C20H30N4O4S	422.543	CC(C)C1=CN(N=N1)CC[C@@H]2CC[C@H]([C@@H](O2)CO)NS(=O)(=O)CC3=CC=CC=C3	InChI=1S/C20H30N4O4S/c1-15(2)19-12-24(23-21-19)11-10-17-8-9-18(20(13-25)28-17)22-29(26,27)14-16-6-4-3-5-7-16/h3-7,12,15,17-18,20,22,25H,8-11,13-14H2,1-2H3/t17-,18+,20-/m0/s1				lincs	LSM-30459;	;formula	C20H30N4O4S
chebi:105114				cyclopropyl-[5-[[4-[[4-(2-methoxyphenyl)-1-piperazinyl]-oxomethyl]-1-piperidinyl]sulfonyl]-2-methyl-2,3-dihydroindol-1-yl]methanone		CC1CC2=C(N1C(=O)C3CC3)C=CC(=C2)S(=O)(=O)N4CCC(CC4)C(=O)N5CCN(CC5)C6=CC=CC=C6OC	C30H38N4O5S	IMQVPBIPMJQTCN-UHFFFAOYSA-N	InChI=1S/C30H38N4O5S/c1-21-19-24-20-25(9-10-26(24)34(21)30(36)22-7-8-22)40(37,38)33-13-11-23(12-14-33)29(35)32-17-15-31(16-18-32)27-5-3-4-6-28(27)39-2/h3-6,9-10,20-23H,7-8,11-19H2,1-2H3	566.714				lincs	LSM-16477;	;formula	C30H38N4O5S
chebi:104130				3-[4-(2-hydroxyethyl)-1-piperazinyl]-1-[2-(trifluoromethyl)-10-phenothiazinyl]-1-propanone		451.507	KRMKBOUUDPUIDK-UHFFFAOYSA-N	C1CN(CCN1CCC(=O)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO	InChI=1S/C22H24F3N3O2S/c23-22(24,25)16-5-6-20-18(15-16)28(17-3-1-2-4-19(17)31-20)21(30)7-8-26-9-11-27(12-10-26)13-14-29/h1-6,15,29H,7-14H2	C22H24F3N3O2S				lincs	LSM-15488;	;formula	C22H24F3N3O2S
chebi:116879				1-cyclopentyl-2-imino-10-methyl-5-oxo-N-(2-oxolanylmethyl)-3-dipyrido[3,4-c:1',2'-f]pyrimidinecarboxamide		GGMIFFPFTQSWTL-UHFFFAOYSA-N	421.493	C23H27N5O3	CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3C4CCCC4)C(=O)NCC5CCCO5	InChI=1S/C23H27N5O3/c1-14-6-4-10-27-20(14)26-21-18(23(27)30)12-17(19(24)28(21)15-7-2-3-8-15)22(29)25-13-16-9-5-11-31-16/h4,6,10,12,15-16,24H,2-3,5,7-9,11,13H2,1H3,(H,25,29)				lincs	LSM-28330;	;formula	C23H27N5O3
chebi:94061				3-[3-(phenylthio)-1H-indol-2-yl]propanoic acid methyl ester		COC(=O)CCC1=C(C2=CC=CC=C2N1)SC3=CC=CC=C3	InChI=1S/C18H17NO2S/c1-21-17(20)12-11-16-18(22-13-7-3-2-4-8-13)14-9-5-6-10-15(14)19-16/h2-10,19H,11-12H2,1H3	C18H17NO2S	LZSQQWLNWAMWTO-UHFFFAOYSA-N	311.400		chebi:46867		lincs	LSM-4662;	;formula	C18H17NO2S
chebi:89099				Urolithin A-3-O-glucuronide		404.325	3,4,5-trihydroxy-6-({8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid	InChI=1S/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)	KXBXNRJGUDTJQS-UHFFFAOYSA-N	Urolithin A-O-glucuronide	C19H16O10	C12=CC(=CC=C2C3=CC=C(C=C3C(O1)=O)O)OC4OC(C(C(C4O)O)O)C(O)=O		chebi:63436		hmdb	HMDB29222;	;pmid	22827565;	;formula	C19H16O10
chebi:58688				divinyl chlorophyllide a(1-)		C35H31MgN4O5	InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,17,21,31H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-3/t17-,21-,31+;/m0./s1	611.95000	IQLDSMIBDORHSF-NYABAGMLSA-K	COC(=O)[C@H]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1[C@@H](CCC([O-])=O)[C@H](C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61				formula	C35H31MgN4O5
chebi:94087				3-[(4-methylanilino)methyl]-1,3-benzoxazol-2-one		InChI=1S/C15H14N2O2/c1-11-6-8-12(9-7-11)16-10-17-13-4-2-3-5-14(13)19-15(17)18/h2-9,16H,10H2,1H3	C15H14N2O2	MTSUMIHIRQJTPX-UHFFFAOYSA-N	254.284	CC1=CC=C(C=C1)NCN2C3=CC=CC=C3OC2=O				lincs	LSM-4693;	;formula	C15H14N2O2
chebi:112280				2-[[2-(3,5-dimethyl-1-pyrazolyl)-6,6-dimethyl-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-4-yl]thio]-N-(2-thiazolyl)acetamide		CC1=CC(=NN1C2=NC3=C(C4=C(S3)COC(C4)(C)C)C(=N2)SCC(=O)NC5=NC=CS5)C	C21H22N6O2S3	486.637	AXPCQQONFZSGSW-UHFFFAOYSA-N	InChI=1S/C21H22N6O2S3/c1-11-7-12(2)27(26-11)19-24-17(31-10-15(28)23-20-22-5-6-30-20)16-13-8-21(3,4)29-9-14(13)32-18(16)25-19/h5-7H,8-10H2,1-4H3,(H,22,23,28)				lincs	LSM-23692;	;formula	C21H22N6O2S3
chebi:123265				2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)thio]-N-propan-2-ylacetamide		CC(C)NC(=O)CSC1=C(C(=CC(=N1)C2=CC=CS2)C3=CC=CC=C3)C#N	393.528	QEKMLMMPLXJHEL-UHFFFAOYSA-N	C21H19N3OS2	InChI=1S/C21H19N3OS2/c1-14(2)23-20(25)13-27-21-17(12-22)16(15-7-4-3-5-8-15)11-18(24-21)19-9-6-10-26-19/h3-11,14H,13H2,1-2H3,(H,23,25)				lincs	LSM-34707;	;formula	C21H19N3OS2
chebi:15613		chebi:10885	chebi:18564	chebi:206		(3S)-3,6-diaminohexanoic acid		C6H14N2O2	L-beta-lysine	QKEWQOJCHPFEAF-YFKPBYRVSA-N	L-beta-Lysine	NCCC[C@H](N)CC(O)=O	(3S)-3,6-Diaminohexanoate	(3S)-3,6-diaminohexanoic acid	146.18764	InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1		chebi:33706	chebi:35987		kegg	C01142;	;formula	C6H14N2O2
chebi:31925				Nylidrin hydrochloride		Arlidin (TN)	Nylidrin hydrochloride	C19H26NO2.Cl				cas	849-55-8;	;kegg	D01543;	;formula	C19H26NO2.Cl
chebi:99978				2-[(2S,4aS,12aS)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C29H38N4O6S	InChI=1S/C29H38N4O6S/c1-3-40(36,37)31-21-9-12-26-24(15-21)29(35)32(2)25-11-10-23(39-27(25)19-38-26)16-28(34)30-22-13-14-33(18-22)17-20-7-5-4-6-8-20/h4-9,12,15,22-23,25,27,31H,3,10-11,13-14,16-19H2,1-2H3,(H,30,34)/t22-,23+,25+,27-/m1/s1	570.702	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@H](O3)CC(=O)N[C@@H]4CCN(C4)CC5=CC=CC=C5)N(C2=O)C	IJWLFSVDDGQQHF-LNIWHUFPSA-N		chebi:35358		lincs	LSM-11357;	;formula	C29H38N4O6S
chebi:50958				3,3'-diarsene-1,2-diylbis(6-hydroxyanilinium)		C12H14As2N2O2	[NH3+]c1cc(ccc1O)[As]=[As]c1ccc(O)c([NH3+])c1	368.09504	ZCZNGRXPMRPERV-UHFFFAOYSA-P	3,3'-(diarsene-1,2-diyl)bis(6-hydroxybenzenaminium)	InChI=1S/C12H12As2N2O2/c15-9-5-7(1-3-11(9)17)13-14-8-2-4-12(18)10(16)6-8/h1-6,17-18H,15-16H2/p+2				formula	C12H14As2N2O2
chebi:89549				5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-4'-O-glucuronide		(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{2-hydroxy-6-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid	414.361	C=1(C=C(C=C(C1O[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)C(O)=O)O)CC3OC(CC3)=O)OC	InChI=1S/C18H22O11/c1-26-10-6-7(4-8-2-3-11(20)27-8)5-9(19)15(10)28-18-14(23)12(21)13(22)16(29-18)17(24)25/h5-6,8,12-14,16,18-19,21-23H,2-4H2,1H3,(H,24,25)/t8?,12-,13-,14+,16-,18+/m1/s1	C18H22O11	OQZAGOJJVQJMIE-ZTPQVCSDSA-N		chebi:24302		hmdb	HMDB60027;	;pmid	22827565;	;formula	C18H22O11
chebi:32506		chebi:234513		4,4'-diaminodiphenylmethane		C13H14N2	DDM	YBRVSVVVWCFQMG-UHFFFAOYSA-N	di-(4-aminophenyl)methane	4,4'-Methylenebis(benzeneamine)	4,4'-Diaminodiphenylmethane	4-(4-aminobenzyl)aniline	Bis(4-aminophenyl)methane	p,p'-Methylenedianiline	DADPM	bis-p-aminophenylmethane	alpha-(p-aminophenyl)-p-toluidine	p,p'-Diaminodiphenylmethane	198.26374	Nc1ccc(Cc2ccc(N)cc2)cc1	Bis(p-aminophenyl)methane	Dianilinomethane	DAPM	4,4'-methylenedianiline	InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2	di-(p-aminophenyl)methane	4,4'-Diphenylmethanediamine				wikipedia	4\,4'-Methylenedianiline;	;beilstein	474706;	;kegg	C14288;	;hmdb	HMDB41808;	;formula	C13H14N2;	;cas	101-77-9;	;pmid	17061110	17482318	2607764	7265110	22393703	18844695	9022650;	;reaxys	474706
chebi:118831				2-[(2S,3R,6R)-3-(benzenesulfonamido)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[3-(dimethylamino)propyl]acetamide		InChI=1S/C19H29N3O5S/c1-22(2)12-6-11-20-19(24)13-15-9-10-17(18(14-23)27-15)21-28(25,26)16-7-4-3-5-8-16/h3-5,7-10,15,17-18,21,23H,6,11-14H2,1-2H3,(H,20,24)/t15-,17+,18+/m0/s1	ISYSKPLJKWXOBQ-CGTJXYLNSA-N	C19H29N3O5S	411.517	CN(C)CCCNC(=O)C[C@@H]1C=C[C@H]([C@H](O1)CO)NS(=O)(=O)C2=CC=CC=C2		chebi:35358		lincs	LSM-30280;	;formula	C19H29N3O5S
chebi:70707				vilazodone		NC(=O)c1cc2cc(ccc2o1)N1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1	C26H27N5O2	vilazodona	5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide	vilazodone	441.52490	vilazodonum	InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)	SGEGOXDYSFKCPT-UHFFFAOYSA-N		chebi:18379	chebi:29347		wikipedia	Vilazodone;	;kegg	D09698;	;hmdb	HMDB15637;	;formula	C26H27N5O2;	;drugbank	DB06684;	;cas	163521-12-8;	;patent	WO2004113326	WO2005023243	WO2005056056	WO2005018676	US5532241	US6531503;	;pmid	21738107	22339643	21672888	22935937	22927207	21323263	22860155	22013560	21869687	21699273	22284853	22171584	22536068	21951984	19499624	19284933	23033234	21527122	22414078	22106941	19764890	22970859;	;reaxys	9830698
chebi:93337				4-fluoro-N-(3-pyridinyl)benzamide		216.212	C1=CC(=CN=C1)NC(=O)C2=CC=C(C=C2)F	C12H9FN2O	InChI=1S/C12H9FN2O/c13-10-5-3-9(4-6-10)12(16)15-11-2-1-7-14-8-11/h1-8H,(H,15,16)	AILCVPMYLXWTCO-UHFFFAOYSA-N				lincs	LSM-3702;	;formula	C12H9FN2O
chebi:32443				L-cysteinate(2-)		C3H5NO2S	L-cysteine dianion	119.14334	XUJNEKJLAYXESH-REOHCLBHSA-L	L-cysteinate	L-cysteinate(2-)	(2R)-2-amino-3-sulfidopropanoate	InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m0/s1	N[C@@H](C[S-])C([O-])=O		chebi:32457		beilstein	5921923;	;gmelin	325856;	;formula	C3H5NO2S;	;reaxys	5921923
chebi:31543				Epinorgalanthamine		InChI=1S/C11H15NO3/c1-14-9-5-7-3-4-12-6-8(7)10(13)11(9)15-2/h5,12-13H,3-4,6H2,1-2H3	COc1cc2CCNCc2c(O)c1OC	DVQVXTPSJBCBJI-UHFFFAOYSA-N	N-Demethylanhalidine	C16H19NO3	209.242	Epinorgalanthamine				kegg	C12231;	;formula	C16H19NO3
chebi:131311				2-(dimethylamino)-1-[(2S,3R)-2-(hydroxymethyl)-6-(4-oxanylmethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone		ABRFILBMIAKLPI-TZIWHRDSSA-N	387.517	C22H33N3O3	InChI=1S/C22H33N3O3/c1-23(2)13-20(27)25-19(14-26)21(18-6-4-3-5-7-18)22(25)15-24(16-22)12-17-8-10-28-11-9-17/h3-7,17,19,21,26H,8-16H2,1-2H3/t19-,21-/m1/s1	CN(C)CC(=O)N1[C@@H]([C@H](C12CN(C2)CC3CCOCC3)C4=CC=CC=C4)CO				lincs	LSM-38668;	;formula	C22H33N3O3
chebi:124910				1-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-naphthalenyl)urea		476.568	KUARZOKVBLHXEU-HOOSLVGPSA-N	C27H32N4O4	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CNC)[C@H](C)CO	InChI=1S/C27H32N4O4/c1-17-15-31(18(2)16-32)26(33)21-11-7-13-23(25(21)35-24(17)14-28-3)30-27(34)29-22-12-6-9-19-8-4-5-10-20(19)22/h4-13,17-18,24,28,32H,14-16H2,1-3H3,(H2,29,30,34)/t17-,18+,24+/m0/s1				lincs	LSM-36352;	;formula	C27H32N4O4
chebi:129942				(8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-[2-(2-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide		InChI=1S/C30H32N4O3/c1-37-26-15-13-25(14-16-26)32-30(36)33-18-4-5-19-34-27(20-33)29(28(34)21-35)23-10-7-22(8-11-23)9-12-24-6-2-3-17-31-24/h2-3,6-8,10-11,13-17,27-29,35H,4-5,18-21H2,1H3,(H,32,36)/t27-,28-,29+/m0/s1	C30H32N4O3	COC1=CC=C(C=C1)NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C#CC5=CC=CC=N5	496.601	JZVJKTROXVJFEH-YTCPBCGMSA-N				lincs	LSM-41493;	;formula	C30H32N4O3
chebi:65115				3-oxoicosanoyl-CoA(4-)		C20 3-oxoacyl-CoA(4-)	3-oxoeicosanoyl-CoA	InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-28,30,34-36,40,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/t30-,34-,35-,36+,40-/m1/s1	3-ketoicosanoyl-coenzyme A(4-)	3-ketoicosanoyl-CoA(4-)	CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12	1072.00100	C41H68N7O18P3S	FYBVHNZJDVUVLJ-IBYUJNRCSA-J	3-oxoicosanoyl-coenzyme A(4-)		chebi:84948	chebi:57347		formula	C41H68N7O18P3S
chebi:38294				dicarba-nido-undecaborane(11)		dicarba-nido-undecaborane(11)	C2H11B9				formula	C2H11B9
chebi:3381				(-)-car-3-ene		136.23404	(-)-Delta(3)-carene	(-)-alpha-carene	[H][C@]12CC=C(C)C[C@@]1([H])C2(C)C	(1R,6S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene	InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m0/s1	(-)-3-Carene	BQOFWKZOCNGFEC-DTWKUNHWSA-N	(-)-car-3-ene	C10H16	Car-3-ene		chebi:35661		beilstein	2037862;	;kegg	C09839;	;hmdb	HMDB35087;	;formula	C10H16;	;lipid_maps_instance	LMPR0102120015;	;cas	20296-50-8;	;knapsack	C00000839	C00011045
chebi:125767				2-(dimethylamino)-1-[(1R)-1-(hydroxymethyl)-7-methoxy-1'-(5-pyrimidinylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone		InChI=1S/C26H34N6O3/c1-30(2)14-23(34)32-16-26(6-8-31(9-7-26)13-18-11-27-17-28-12-18)24-20-5-4-19(35-3)10-21(20)29-25(24)22(32)15-33/h4-5,10-12,17,22,29,33H,6-9,13-16H2,1-3H3/t22-/m0/s1	478.588	RSQDMSKKYVUBIP-QFIPXVFZSA-N	CN(C)CC(=O)N1CC2(CCN(CC2)CC3=CN=CN=C3)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC	C26H34N6O3				lincs	LSM-37336;	;formula	C26H34N6O3
chebi:49194				3-(1-carboxyvinyloxy)anthranilic acid		C10H9NO5	3-(1-carboxyvinyloxy)anthranilic acid	Nc1c(OC(=C)C(O)=O)cccc1C(O)=O	InChI=1S/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)	223.18220	2-amino-3-[(1-carboxyvinyl)oxy]benzoic acid	GGCPIKCAFSGNKM-UHFFFAOYSA-N	2-amino-3-[(1-carboxyethenyl)oxy]benzoic acid		chebi:35692		formula	C10H9NO5
chebi:120770				2,6-dimethyl-4-(2-phenylethenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester		UJPAOKAXEKZRNI-UHFFFAOYSA-N	CCOC(=O)C1C(C(=C(N=C1C)C)C(=O)OCC)C=CC2=CC=CC=C2	C21H25NO4	355.428	InChI=1S/C21H25NO4/c1-5-25-20(23)18-14(3)22-15(4)19(21(24)26-6-2)17(18)13-12-16-10-8-7-9-11-16/h7-13,17-18H,5-6H2,1-4H3				lincs	LSM-32212;	;formula	C21H25NO4
chebi:68335				fisetinidol-(4alpha,6)-gallocatechin		InChI=1S/C30H26O12/c31-13-2-3-14-22(8-13)42-30(11-1-4-16(32)17(33)5-11)28(40)24(14)25-18(34)10-23-15(26(25)38)9-21(37)29(41-23)12-6-19(35)27(39)20(36)7-12/h1-8,10,21,24,28-40H,9H2/t21-,24-,28-,29+,30+/m0/s1	ZUAQDESYZRTAMM-GKZFYUMFSA-N	578.52020	C30H26O12	O[C@H]1Cc2c(O[C@@H]1c1cc(O)c(O)c(O)c1)cc(O)c([C@H]1[C@H](O)[C@H](Oc3cc(O)ccc13)c1ccc(O)c(O)c1)c2O				reaxys	21299009;	;formula	C30H26O12;	;pmid	21192716
chebi:18174		chebi:14468	chebi:24893	chebi:6014		7-hydroxyisoflavone 7-O-beta-D-glucoside		CHVBPFQVSIWBOU-QNDFHXLGSA-N	C21H20O8	Isoflavone 7-O-beta-D-glucoside	4-oxo-3-phenyl-4H-chromen-7-yl beta-D-glucopyranoside	InChI=1S/C21H20O8/c22-9-16-18(24)19(25)20(26)21(29-16)28-12-6-7-13-15(8-12)27-10-14(17(13)23)11-4-2-1-3-5-11/h1-8,10,16,18-22,24-26H,9H2/t16-,18-,19+,20-,21-/m1/s1	400.37870	OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccccc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O	isoflavone 7-O-beta-D-glucoside		chebi:74630	chebi:22798		beilstein	57690;	;kegg	C04074;	;formula	C21H20O8
chebi:105168				2-chloro-1-[1-(3-isoxazolyl)-2,5-dimethyl-3-pyrrolyl]ethanone		C11H11ClN2O2	AMUMCOAHTVMOAC-UHFFFAOYSA-N	InChI=1S/C11H11ClN2O2/c1-7-5-9(10(15)6-12)8(2)14(7)11-3-4-16-13-11/h3-5H,6H2,1-2H3	CC1=CC(=C(N1C2=NOC=C2)C)C(=O)CCl	238.671		chebi:76224		lincs	LSM-16531;	;formula	C11H11ClN2O2
chebi:90326				Ser-Ile		C9H18N2O4	InChI=1S/C9H18N2O4/c1-3-5(2)7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6-,7-/m0/s1	BXLYSRPHVMCOPS-ACZMJKKPSA-N	SI	serylisoleucine	N([C@H](C(O)=O)[C@@H](C)CC)C([C@@H](N)CO)=O	L-seryl-L-isoleucine	seryl-isoleucine	218.251	L-Ser-L-Ile		chebi:46761		hmdb	HMDB29042;	;reaxys	1712189;	;formula	C9H18N2O4
chebi:112029				4-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxazolylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide		536.620	InChI=1S/C29H36N4O6/c1-19-13-33(14-23-17-38-18-30-23)20(2)16-39-26-12-22(31-28(34)21-6-9-24(36-4)10-7-21)8-11-25(26)29(35)32(3)15-27(19)37-5/h6-12,17-20,27H,13-16H2,1-5H3,(H,31,34)/t19-,20-,27+/m1/s1	C29H36N4O6	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CC4=COC=N4	VPSAOOSUXPIBJQ-DVHCVUMVSA-N		chebi:24995		lincs	LSM-23442;	;formula	C29H36N4O6
chebi:107723				2-[8-[[bis(phenylmethyl)amino]methyl]-3-methyl-2,6-dioxo-7-purinyl]acetic acid ethyl ester		C25H27N5O4	CJIQQWDNAAATEV-UHFFFAOYSA-N	CCOC(=O)CN1C(=NC2=C1C(=O)NC(=O)N2C)CN(CC3=CC=CC=C3)CC4=CC=CC=C4	461.514	InChI=1S/C25H27N5O4/c1-3-34-21(31)17-30-20(26-23-22(30)24(32)27-25(33)28(23)2)16-29(14-18-10-6-4-7-11-18)15-19-12-8-5-9-13-19/h4-13H,3,14-17H2,1-2H3,(H,27,32,33)		chebi:46874		lincs	LSM-19102;	;formula	C25H27N5O4
chebi:48950		chebi:21192	chebi:6154		L-2,4-diaminobutyric acid		C4H10N2O2	(S)-2,4-diaminobutanoic acid	L-diaminobutyric acid	InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1	L-2,4-diaminobutanoic acid	L-2,4-Diaminobutyrate	OGNSCSPNOLGXSM-VKHMYHEASA-N	(2S)-2,4-diaminobutanoic acid	Dbu	alpha,gamma-Diaminobutyrate	NCC[C@H](N)C(O)=O	118.13448	L-2,4-Diaminobutanoate	L-Dbu		chebi:64307		pdbechem	DAB;	;kegg	C03283;	;formula	C4H10N2O2	118.13448;	;beilstein	1721678;	;metacyc	CPD-470;	;knapsack	C00001353;	;reaxys	1721678;	;cas	1758-80-1;	;hmdb	HMDB06284;	;gmelin	1041805;	;drugbank	DB03817;	;pmid	23990652	22025387	5972321
chebi:61216				ditrans,polycis-undecaprenol		InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-	TXKJNHBRVLCYFX-NTDVEAECSA-N	C55H90O	767.30250	(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-ol	CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CC\\C(C)=C/CO	di-trans,octa-cis-undecaprenol		chebi:27191		beilstein	6757575;	;reaxys	6757575;	;formula	C55H90O
chebi:96340				N-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^\{6\},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide		C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)[C@H](C)CO	C26H34FN3O6S2	InChI=1S/C26H34FN3O6S2/c1-19-16-30(20(2)18-31)38(34,35)26-12-11-21(8-7-13-28(3)4)14-24(26)36-25(19)17-29(5)37(32,33)23-10-6-9-22(27)15-23/h6,9-12,14-15,19-20,25,31H,13,16-18H2,1-5H3/t19-,20-,25-/m1/s1	567.696	MNWVVWQDNRNIMM-UMEGOILYSA-N		chebi:35358		lincs	LSM-7719;	;formula	C26H34FN3O6S2
chebi:88940				TG(16:0/16:0/18:3(9Z,12Z,15Z))[iso3]		C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)=O	1-Palmitoyl-2-palmitoyl-3-alpha-linolenoyl-glycerol	TG(16:0/16:0/18:3)	InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,50H,4-6,8-9,11-15,17-18,20-24,27-49H2,1-3H3/b10-7-,19-16-,26-25-/t50-/m1/s1	Tracylglycerol(16:0/16:0/18:3n3)	Tracylglycerol(16:0/16:0/18:3)	TG(16:0/16:0/18:3w3)	TAG(16:0/16:0/18:3w3)	(2R)-2,3-bis(hexadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate	TAG(50:3)	TG(50:3)	1-Palmitoyl-2-palmitoyl-3-a-linolenoyl-glycerol	829.328	WLFXGZDFDKIDIL-AVVZNEQPSA-N	C53H96O6	TAG(16:0/16:0/18:3n3)	Tracylglycerol(16:0/16:0/18:3w3)	Tracylglycerol(50:3)	Triacylglycerol	TG(16:0/16:0/18:3n3)	Triglyceride	TAG(16:0/16:0/18:3)		chebi:17855		hmdb	HMDB10417;	;pmid	20671299;	;formula	C53H96O6
chebi:114231				1-oxo-N-(3-pyridinyl)-2-benzopyran-4-carboxamide		C1=CC=C2C(=C1)C(=COC2=O)C(=O)NC3=CN=CC=C3	C15H10N2O3	InChI=1S/C15H10N2O3/c18-14(17-10-4-3-7-16-8-10)13-9-20-15(19)12-6-2-1-5-11(12)13/h1-9H,(H,17,18)	IWBSJWRTLHYIEW-UHFFFAOYSA-N	266.252		chebi:38758		lincs	LSM-25692;	;formula	C15H10N2O3
chebi:28492		chebi:20606	chebi:2093		5-methylbarbituric acid		C5H6N2O3	InChI=1S/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10)	5-Methylbarbiturate	5-methylbarbituric acid	CC1C(=O)NC(=O)NC1=O	GOMAEJQBTWAPAN-UHFFFAOYSA-N	5-methylpyrimidine-2,4,6(1H,3H,5H)-trione	5-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione	142.11282	5-Methylbarbituric acid				cas	2417-22-3;	;beilstein	127336;	;kegg	C05281;	;formula	C5H6N2O3
chebi:102480				N-[(5R,6R,9R)-8-(cyclohexylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide		499.686	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCCCC4	ZYUAJIZJWFLNII-GNMOFYLKSA-N	InChI=1S/C29H45N3O4/c1-20-16-32(17-22-9-6-5-7-10-22)21(2)19-36-26-15-24(30-28(33)23-11-8-12-23)13-14-25(26)29(34)31(3)18-27(20)35-4/h13-15,20-23,27H,5-12,16-19H2,1-4H3,(H,30,33)/t20-,21-,27+/m1/s1	C29H45N3O4		chebi:24995		lincs	LSM-13830;	;formula	C29H45N3O4
chebi:27093				tricarboxylic acid		Tricarbonsaeure	Trikarbonsaeure	C3H3O6R	tricarboxylic acids		chebi:33575		wikipedia	Tricarboxylic_acid;	;formula	C3H3O6R
chebi:58738				(R)-3-sulfolactate		CQQGIWJSICOUON-REOHCLBHSA-L	(2R)-3-sulfolactate	168.12500	O[C@@H](CS([O-])(=O)=O)C([O-])=O	C3H4O6S	(R)-3-sulfolactate	InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m0/s1	(2R)-2-hydroxy-3-sulfonatopropanoate		chebi:33554	chebi:35757		pmid	20150239	20007648;	;formula	C3H4O6S;	;metacyc	CPD-367
chebi:85903				4-pregnen-3beta,20alpha-diol		3beta,20alpha-dihydroxypregn-4-ene	(3beta,20S)-pregn-4-ene-3,20-diol	InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,15-19,22-23H,4-11H2,1-3H3/t13-,15-,16-,17+,18-,19-,20-,21+/m0/s1	C21H34O2	C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	318.49350	(20S)-pregn-4-ene-3beta,20-diol	IBMZAHKIAAJREF-YZXCLFAISA-N		chebi:36836		pmid	12732193;	;formula	C21H34O2;	;reaxys	6277111
chebi:82030				Pentanochlor		C13H18ClNO	WGVWLKXZBUVUAM-UHFFFAOYSA-N	InChI=1S/C13H18ClNO/c1-4-5-10(3)13(16)15-11-7-6-9(2)12(14)8-11/h6-8,10H,4-5H2,1-3H3,(H,15,16)	239.74100	CCCC(C)C(=O)Nc1ccc(C)c(Cl)c1		chebi:13248		cas	2307-68-8;	;kegg	C18882;	;formula	C13H18ClNO
chebi:117032				8-(1,3-benzothiazol-2-ylthio)-3-methyl-7-pentylpurine-2,6-dione		401.509	IRSCSUYQQBSTMS-UHFFFAOYSA-N	CCCCCN1C2=C(N=C1SC3=NC4=CC=CC=C4S3)N(C(=O)NC2=O)C	InChI=1S/C18H19N5O2S2/c1-3-4-7-10-23-13-14(22(2)16(25)21-15(13)24)20-17(23)27-18-19-11-8-5-6-9-12(11)26-18/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,21,24,25)	C18H19N5O2S2				lincs	LSM-28480;	;formula	C18H19N5O2S2
chebi:73700				Val-His		VH	L-Val-L-His	BNQVUHQWZGTIBX-IUCAKERBSA-N	valylhistidine	CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O	L-valyl-L-histidine	V-H	254.28560	InChI=1S/C11H18N4O3/c1-6(2)9(12)10(16)15-8(11(17)18)3-7-4-13-5-14-7/h4-6,8-9H,3,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t8-,9-/m0/s1	C11H18N4O3		chebi:46761		hmdb	HMDB29129;	;reaxys	8699278;	;formula	C11H18N4O3
chebi:80748				Valeranone		HDVXJTYHXDVWQO-NWANDNLSSA-N	C15H26O	222.36630	CC(C)[C@H]1CC[C@@]2(C)CCCC(=O)[C@@]2(C)C1	InChI=1S/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3/t12-,14+,15+/m0/s1				cas	55528-90-0;	;kegg	C16813;	;formula	C15H26O
chebi:81097				Rehmaionoside A		C19H34O8	C[C@H](O)\\C=C\\[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	390.46850	ICINSKFENWFTQI-UNYLSTHLSA-N	InChI=1S/C19H34O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,11-16,20-25H,5,7-8,10H2,1-4H3/b9-6+/t11-,12+,13+,14-,15+,16-,18+,19+/m0/s1				kegg	C17450;	;formula	C19H34O8
chebi:64046				alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc		alpha-Glc-(1->3)-alpha-Man-(1->2)-alpha-Man-(1->2)-alpha-Man-(1->3)-[alpha-Man-(1->3)-[alpha-Man-(1->2)-alpha-Man-(1->6)]-alpha-Man-(1->6)]-beta-Man-(1->4)-beta-GlcNAc-(1->4)-GlcNAc	1883.66570	C70H118N2O56	alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc	InChI=1S/C70H118N2O56/c1-14(82)71-27-38(93)52(23(10-80)110-60(27)107)121-61-28(72-15(2)83)39(94)53(24(11-81)118-61)122-67-51(106)56(125-69-59(45(100)34(89)20(7-77)116-69)128-70-58(44(99)33(88)21(8-78)117-70)127-66-50(105)54(35(90)22(9-79)114-66)123-63-46(101)40(95)29(84)16(3-73)111-63)37(92)26(120-67)12-108-62-49(104)55(124-64-47(102)41(96)30(85)17(4-74)112-64)36(91)25(119-62)13-109-68-57(43(98)32(87)19(6-76)115-68)126-65-48(103)42(97)31(86)18(5-75)113-65/h16-70,73-81,84-107H,3-13H2,1-2H3,(H,71,82)(H,72,83)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47+,48+,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,59+,60?,61+,62+,63-,64-,65-,66-,67+,68+,69-,70-/m1/s1	CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	HQZBGKSCXNQJHJ-JWHRVPBYSA-N	alpha-D-glucopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranose	(Glc)1 (GlcNAc)2 (Man)8				kegg	G01831;	;formula	C70H118N2O56
chebi:93384				5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4-imidazolecarboxylic acid (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester		C29H30N6O6	InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)	558.586	CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)OCC5=C(OC(=O)O5)C)C(C)(C)O	UQGKUQLKSCSZGY-UHFFFAOYSA-N				lincs	LSM-3767;	;formula	C29H30N6O6
chebi:100590				N-[(5R,6R,9R)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide		515.593	MHGGQJRIOQBKBK-KABRZNFWSA-N	C28H35F2N3O4	C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F	InChI=1S/C28H35F2N3O4/c1-17-13-33(14-20-11-21(29)7-10-24(20)30)18(2)16-37-25-12-22(31-27(34)19-5-6-19)8-9-23(25)28(35)32(3)15-26(17)36-4/h7-12,17-19,26H,5-6,13-16H2,1-4H3,(H,31,34)/t17-,18-,26+/m1/s1		chebi:24995		lincs	LSM-11964;	;formula	C28H35F2N3O4
chebi:98374				LSM-9753		ZXKFKEACMTVYCV-WBFZUUJBSA-N	InChI=1S/C35H41N3O5/c1-23-19-38(24(2)21-39)34(40)32-31(28-17-11-12-18-29(28)37(32)4)27-16-10-9-15-26(27)22-43-30(23)20-36(3)35(41)33(42-5)25-13-7-6-8-14-25/h6-18,23-24,30,33,39H,19-22H2,1-5H3/t23-,24-,30+,33+/m1/s1	583.718	C35H41N3O5	C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)C(=O)[C@H](C4=CC=CC=C4)OC)C5=CC=CC=C5N2C)[C@H](C)CO		chebi:46867		lincs	LSM-9753;	;formula	C35H41N3O5
chebi:73250				gibberellin A1 methyl ester		InChI=1S/C20H26O6/c1-10-8-18-9-19(10,24)6-4-11(18)20-7-5-12(21)17(2,16(23)26-20)14(20)13(18)15(22)25-3/h11-14,21,24H,1,4-9H2,2-3H3/t11-,12+,13-,14-,17-,18+,19+,20-/m1/s1	methyl (1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylate	[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(=O)OC)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O	C20H26O6	OHIXAJDQAXXFTE-QDEMZEMRSA-N	GA1 methyl ester	O-methyl gibberellin A1	methyl 2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylate	362.41680		chebi:35681	chebi:25248	chebi:73268	chebi:25000	chebi:26878		pmid	17220201;	;formula	C20H26O6;	;reaxys	96902
chebi:69628				Hypocrellol G, (rel)-		InChI=1S/C32H48O5/c1-20(34)36-18-21(8-11-27-32(7,19-33)37-27)22-12-16-31(6)24-9-10-25-28(2,3)26(35)14-15-29(25,4)23(24)13-17-30(22,31)5/h9,13,21-22,25,27,33H,8,10-12,14-19H2,1-7H3/t21-,22+,25-,27+,29+,30+,31-,32-/m0/s1	ZPLDNEOLUBLZNG-IMTXDYNVSA-N	C32H48O5	512.72050	[H][C@@]1(CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)[C@@H](CC[C@H]1O[C@@]1(C)CO)COC(C)=O				pmid	21995505;	;formula	C32H48O5
chebi:83954				(2E,6E,10E,14E)-omega-hydroxygeranylgeranate		C20H31O3	(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate	319.45890	C\\C(CO)=C/CC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\C([O-])=O	InChI=1S/C20H32O3/c1-16(10-6-12-18(3)14-20(22)23)8-5-9-17(2)11-7-13-19(4)15-21/h9-10,13-14,21H,5-8,11-12,15H2,1-4H3,(H,22,23)/p-1/b16-10+,17-9+,18-14+,19-13+	(2E,6E,10E,14E)-16-hydroxygeranylgeranate	(2E,6E,10E)-omega-hydroxy-geranylgeranate	ALVRYIMWRLMAGB-DBXJBYPCSA-M		chebi:67013	chebi:76307	chebi:131871		pmid	19933331;	;formula	C20H31O3
chebi:51833				beta-D-fructofuranosyl alpha-D-mannopyranoside		beta-D-fructofuranosyl alpha-D-mannopyranoside	InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1	C12H22O11	mannosylfructose	Mannosylfructose	OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	Mannosucrose	CZMRCDWAGMRECN-VJRJJCRKSA-N	342.29650	beta-D-fructofuranosyl-alpha-D-mannopyranoside				beilstein	7977797;	;cas	79324-70-2;	;kegg	C18068;	;formula	C12H22O11
chebi:15591		chebi:20017	chebi:11795	chebi:1501		3-ethylmalic acid		162.14060	JUCRENBZZQKFGK-UHFFFAOYSA-N	3-Ethylmalate	CCC(C(O)C(O)=O)C(O)=O	C6H10O5	InChI=1S/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)	2-ethyl-3-hydroxybutanedioic acid		chebi:50263		kegg	C01989;	;formula	C6H10O5
chebi:84617				3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA		1091.99100	InChI=1S/C43H64N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h10,13,18,21-23,26-30,33-35,39,53-54H,6-9,11-12,14-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1	C43H64N7O18P3S	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12	3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-coenzyme A	NNUYEQLFHWCXPC-ZKTJOKCMSA-N		chebi:52135		reaxys	22568818;	;formula	C43H64N7O18P3S;	;pmid	21987574
chebi:69374				dipsacussaponin A		C42H68O14	hederagenin 28-O-beta-D-glucopyranosyl-(1->6)-O-beta-D-glucopyranosyl ester	1-O-[(3beta)-3,23-dihydroxy-28-oxoolean-12-en-28-yl]-6-O-beta-D-glucopyranosyl-beta-D-glucopyranose	InChI=1S/C42H68O14/c1-37(2)13-15-42(36(52)56-35-33(51)31(49)29(47)24(55-35)19-53-34-32(50)30(48)28(46)23(18-43)54-34)16-14-40(5)21(22(42)17-37)7-8-26-38(3)11-10-27(45)39(4,20-44)25(38)9-12-41(26,40)6/h7,22-35,43-51H,8-20H2,1-6H3/t22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34+,35-,38-,39-,40+,41+,42-/m0/s1	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	796.98090	JZJSMQHXFBDMBB-RTQWZQBFSA-N		chebi:22798		pmid	21870831;	;formula	C42H68O14;	;reaxys	5704401
chebi:74135				Gly-Pro-Hyp		285.29640	G-P-Hyp	GP-Hyp	C12H19N3O5	NCC(=O)N1CCC[C@H]1C(=O)N1CCC(O)[C@H]1C(O)=O	InChI=1S/C12H19N3O5/c13-6-9(17)14-4-1-2-7(14)11(18)15-5-3-8(16)10(15)12(19)20/h7-8,10,16H,1-6,13H2,(H,19,20)/t7-,8?,10-/m0/s1	Gly-L-Pro-L-Hyp	glycyl-L-prolyl-3-hydroxy-L-proline	HVIBGVJOBJJPFB-OFQRNFBNSA-N		chebi:47923		hmdb	HMDB02171;	;formula	C12H19N3O5
chebi:97222				2-[(1R,3R,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide		C29H28FN3O7	549.548	InChI=1S/C29H28FN3O7/c30-21-3-1-2-4-22(21)33-29(36)32-17-6-8-23-19(10-17)20-11-18(39-26(14-34)28(20)40-23)12-27(35)31-13-16-5-7-24-25(9-16)38-15-37-24/h1-10,18,20,26,28,34H,11-15H2,(H,31,35)(H2,32,33,36)/t18-,20+,26-,28-/m1/s1	C1[C@@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCC5=CC6=C(C=C5)OCO6	QUTKLMAKSFRFCA-DHUZCCQOSA-N				lincs	LSM-8601;	;formula	C29H28FN3O7
chebi:112813				3-(1,3-benzodioxol-5-ylmethyl)-4,10-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazole		MYYGAAPIGHKPGV-UHFFFAOYSA-N	InChI=1S/C17H16N4O2/c1-2-4-14-13(3-1)19-17-18-9-20(10-21(14)17)8-12-5-6-15-16(7-12)23-11-22-15/h1-7H,8-11H2,(H,18,19)	C17H16N4O2	C1N=C2NC3=CC=CC=C3N2CN1CC4=CC5=C(C=C4)OCO5	308.335				lincs	LSM-24223;	;formula	C17H16N4O2
chebi:89833				DG(22:1(13Z)/16:1(9Z)/0:0)		Diacylglycerol	1-Erucoyl-2-palmitoleoyl-sn-glycerol	Diglyceride	(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropyl (13Z)-docos-13-enoate	Diacylglycerol(22:1n9/16:1n7)	DAG(38:2)	DAG(22:1w9/16:1w7)	Diacylglycerol(22:1/16:1)	C41H76O5	C([C@@](COC(CCCCCCCCCCC/C=C\\CCCCCCCC)=O)(OC(CCCCCCC/C=C\\CCCCCC)=O)[H])O	DG(22:1n9/16:1n7)	649.041	MOOFSNCSOBPSIA-NFIJARSKSA-N	DG(22:1w9/16:1w7)	DAG(22:1n9/16:1n7)	Diacylglycerol(38:2)	DG(22:1/16:1)	DAG(22:1/16:1)	DG(38:2)	InChI=1S/C41H76O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h14,16-18,39,42H,3-13,15,19-38H2,1-2H3/b16-14-,18-17-/t39-/m0/s1	Diacylglycerol(22:1w9/16:1w7)		chebi:18035		hmdb	HMDB07621;	;pmid	20671299;	;formula	C41H76O5
chebi:62291				N-acetylneuraminol		InChI=1S/C11H21NO8/c1-5(15)12-8-6(16)2-11(19,4-14)20-10(8)9(18)7(17)3-13/h6-10,13-14,16-19H,2-4H2,1H3,(H,12,15)/t6-,7+,8+,9+,10+,11?/m0/s1	5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranose	295.28630	[H][C@]1(OC(O)(CO)C[C@H](O)[C@H]1NC(C)=O)[C@H](O)[C@H](O)CO	C11H21NO8	SCTQKFZGKNWDGS-JSHWJANJSA-N		chebi:15734		pmid	18487279;	;formula	C11H21NO8
chebi:83308				dioleoylphosphatidate(2-)		di-[(9Z)-octadecenoyl]phosphatidate(2-)	698.95110	C39H71O8P	InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b19-17-,20-18-	1,2-di-(9Z)-octadecenoylglycero-3-phosphate	CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COP([O-])([O-])=O)OC(=O)CCCCCCC\\C=C/CCCCCCCC	MHUWZNTUIIFHAS-CLFAGFIQSA-L	2,3-bis[(9Z)-octadec-9-enoyloxy]propyl phosphate	1,2-di-(9Z-octadecenoyl)-glycero-3-phosphate		chebi:57739		formula	C39H71O8P
chebi:96492				(8S,9S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one		C23H33Cl2N5O3	498.447	ATJIIPBEGAKQFE-GSHUGGBRSA-N	InChI=1S/C23H33Cl2N5O3/c1-16-10-30(17(2)14-31)23(32)5-4-8-29-12-19(26-27-29)15-33-22(16)13-28(3)11-18-6-7-20(24)21(25)9-18/h6-7,9,12,16-17,22,31H,4-5,8,10-11,13-15H2,1-3H3/t16-,17+,22+/m0/s1	C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC(=C(C=C3)Cl)Cl)N=N2)[C@H](C)CO		chebi:24995		lincs	LSM-7871;	;formula	C23H33Cl2N5O3
chebi:123393				4-chloro-N-(1,2-dimethyl-5-benzimidazolyl)benzamide		InChI=1S/C16H14ClN3O/c1-10-18-14-9-13(7-8-15(14)20(10)2)19-16(21)11-3-5-12(17)6-4-11/h3-9H,1-2H3,(H,19,21)	CC1=NC2=C(N1C)C=CC(=C2)NC(=O)C3=CC=C(C=C3)Cl	C16H14ClN3O	GNKUAHZWKXWCJQ-UHFFFAOYSA-N	299.755				lincs	LSM-34835;	;formula	C16H14ClN3O
chebi:89223				DG(18:1(9Z)/18:4(6Z,9Z,12Z,15Z)/0:0)		DG(18:1/18:4)	Diacylglycerol	Diglyceride	O(C[C@](CO)(OC(CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC)=O)[H])C(CCCCCCC/C=C\\CCCCCCCC)=O	DG(18:1w9/18:4w3)	C39H66O5	1-Oleoyl-2-stearidonoyl-sn-glycerol	DG(36:5)	Diacylglycerol(18:1n9/18:4n3)	DAG(18:1w9/18:4w3)	ORIYBZMGTOPMPK-ARWGWEKXSA-N	Diacylglycerol(36:5)	DAG(36:5)	InChI=1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,37,40H,3-5,7,9-11,13,15-16,21-23,25,27-36H2,1-2H3/b8-6-,14-12-,19-17-,20-18-,26-24-/t37-/m0/s1	DG(18:1n9/18:4n3)	Diacylglycerol(18:1/18:4)	DAG(18:1n9/18:4n3)	614.940	DAG(18:1/18:4)	(2S)-1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate	Diacylglycerol(18:1w9/18:4w3)		chebi:18035		hmdb	HMDB07222;	;pmid	20671299;	;formula	C39H66O5
chebi:37993				1,1'-diethyl-2,2'-cyanine iodide		1,1'-diethyl-2,2'-diquinocyanine iodide	C23H23IN2	1,1'-diethyl-2,2'-quinocyanine iodide	454.34667	diethylcyanine iodide	pseudoisocyanine iodide	InChI=1S/C23H23N2.HI/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1	[I-].[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC	GMYRVMSXMHEDTL-UHFFFAOYSA-M	1,1'-diethyl-2,2'-cyanine iodide	1-ethyl-2-{[1-ethylquinolin-2(1H)-ylidene]methyl}quinolinium iodide				beilstein	3819880;	;cas	977-96-8;	;formula	C23H23IN2
chebi:130536				4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-10-[[(1-naphthalenylamino)-oxomethyl]amino]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzoic acid		C35H38N4O6	InChI=1S/C35H38N4O6/c1-22-18-39(23(2)21-40)33(41)28-11-7-13-30(37-35(44)36-29-12-6-9-25-8-4-5-10-27(25)29)32(28)45-31(22)20-38(3)19-24-14-16-26(17-15-24)34(42)43/h4-17,22-23,31,40H,18-21H2,1-3H3,(H,42,43)(H2,36,37,44)/t22-,23-,31-/m0/s1	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@H]1CN(C)CC5=CC=C(C=C5)C(=O)O)[C@@H](C)CO	610.701	PVYYJUYRHZFQFU-BVXAZASISA-N				lincs	LSM-42085;	;formula	C35H38N4O6
chebi:47644				[(2R,2'S)-2,2'-bipiperidinato(2-)-kappa(2)N(1),N(1')][N,N-dimethyl-3-\{4-[(4aR)-1,2,4a,10-tetrahydro-1,10-phenanthrolin-4-yl-kappa(2)N(1),N(10)]butoxy\}anilinato(2-)][(6S)-6-[(2R)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium		C44H61N7ORu	bis[1H,1'H-2,2'-bipyridinato(2-)-kappa~2~N~1~,N~1'~]{3-[4-(1,10-dihydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~)butoxy]-N,N-dimethylanilinato(2-)}ruthenium	[H]C1=C([H])N2C3=C4N(C([H])([H])C([H])=C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])Oc5c([H])c([H])c([H])c(c5[H])N(C([H])([H])[H])C([H])([H])[H])[C@@]4([H])C([H])=C([H])C3=C1[H])[Ru]2123[N@@]4C([H])([H])C([H])([H])C([H])=C([H])[C@@]4([H])[C@]4([H])[N@@]1C([H])([H])C([H])([H])C([H])([H])C4([H])[H].[H]C1([H])[N@]2[C@]([H])(C([H])([H])C([H])([H])C1([H])[H])[C@@]1([H])[N@]3C([H])([H])C([H])([H])C([H])([H])C1([H])[H]	[(2R,2'S)-2,2'-bipiperidinato(2-)-kappa~2~N~1~,N~1'~][N,N-dimethyl-3-{4-[(4aR)-1,2,4a,10-tetrahydro-1,10-phenanthrolin-4-yl-kappa~2~N~1~,N~10~]butoxy}anilinato(2-)][(6S)-6-[(2R)-piperidin-2-yl-kappaN]-1,2,3,6-tetrahydropyridinato(2-)-kappaN]ruthenium	LKBNPCYTIAPTEX-YLMHAXQNSA-N	InChI=1S/C24H27N3O.C10H18N2.C10H16N2.Ru/c1-27(2)20-9-5-10-21(17-20)28-16-4-3-7-18-13-15-26-24-22(18)12-11-19-8-6-14-25-23(19)24;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h5-6,8-14,17,22H,3-4,7,15-16H2,1-2H3;9-10H,1-8H2;1,5,9-10H,2-4,6-8H2;/q3*-2;+6/t22-;2*9-,10+;/m1.0./s1	805.07172				pdbechem	R4A;	;formula	C44H61N7ORu
chebi:17123		chebi:1013	chebi:41996	chebi:23590	chebi:11518		2-aminoacrylic acid		2-aminoprop-2-enoic acid	alpha,beta-dehydroalanine	2,3-didehydroalanine	NC(=C)C(O)=O	UQBOJOOOTLPNST-UHFFFAOYSA-N	C3H5NO2	2-aminoacrylic acid	2-Aminoacrylate	87.07730	InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)	anhydroserine2-aminopropenoic acid	Dehydroalanine		chebi:79020	chebi:47989	chebi:83925		pdbechem	DHA;	;kegg	C02218;	;formula	C3H5NO2;	;cas	1948-56-7;	;drugbank	DB02688;	;pmid	18585427	23749972	16734454	23815688;	;reaxys	6122568
chebi:67320				majusculamide A		InChI=1S/C28H45N3O5/c1-8-9-10-11-12-13-24(32)20(4)27(34)30(5)23(18-21-14-16-22(36-7)17-15-21)28(35)31(6)25(19(2)3)26(29)33/h14-17,19-20,23,25H,8-13,18H2,1-7H3,(H2,29,33)/t20-,23-,25+/m1/s1	KKNYIFDIQAVMQG-XRODADMRSA-N	N,O-Dimethyl-N-[(2R)-2-methyl-3-oxodecanoyl]-D-tyrosyl-N2-methyl-L-valinamide	C28H45N3O5	CCCCCCCC(=O)[C@@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](C(C)C)C(N)=O	503.67400		chebi:22475		pmid	21341718;	;formula	C28H45N3O5
chebi:92964				6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(2,5-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine		C23H22F2N4O4S	488.509	RYEJSNBHBPXFLF-UHFFFAOYSA-N	COC1=CC(=C(C=C1)OC)C2=NN=C3N2N=C(CS3)C4=CC(=C(C=C4)OC(F)F)OCC5CC5	InChI=1S/C23H22F2N4O4S/c1-30-15-6-8-18(31-2)16(10-15)21-26-27-23-29(21)28-17(12-34-23)14-5-7-19(33-22(24)25)20(9-14)32-11-13-3-4-13/h5-10,13,22H,3-4,11-12H2,1-2H3				lincs	LSM-3227;	;formula	C23H22F2N4O4S
chebi:68797				trichodion		InChI=1S/C12H14O5/c1-3-4-8-10(14)11(15)9-7(13)5-6(2)16-12(9)17-8/h3-4,6,8,10,14H,5H2,1-2H3/b4-3+/t6-,8+,10+/m0/s1	[H]O[C@@]1([H])C(=O)C2=C(O[C@]1([H])C(\\[H])=C(/[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])C([H])([H])C2=O	C12H14O5	ZHJAUCLFHVHSFH-RZFSBTTISA-N	238.23660				chemspider	8189992;	;pmid	15921417;	;formula	C12H14O5
chebi:26805				succinate semialdehyde		succinate semialdehydes		chebi:26643		
chebi:118201				2-[(2R,5S,6R)-5-[[(cyclopentylamino)-oxomethyl]amino]-6-(hydroxymethyl)-2-oxanyl]-N-[(4-fluorophenyl)methyl]acetamide		407.480	YXHXOQQNNYPEQC-QYZOEREBSA-N	InChI=1S/C21H30FN3O4/c22-15-7-5-14(6-8-15)12-23-20(27)11-17-9-10-18(19(13-26)29-17)25-21(28)24-16-3-1-2-4-16/h5-8,16-19,26H,1-4,9-13H2,(H,23,27)(H2,24,25,28)/t17-,18+,19+/m1/s1	C21H30FN3O4	C1CCC(C1)NC(=O)N[C@H]2CC[C@@H](O[C@H]2CO)CC(=O)NCC3=CC=C(C=C3)F				lincs	LSM-29650;	;formula	C21H30FN3O4
chebi:133026				salicyluric beta-D-glucuronide		OEPADIDIUZTYOX-QKZHPOIUSA-N	1-O-[N-(2-hydroxybenzoyl)glycyl]-beta-D-glucronic acid	371.297	1-O-[N-(2-hydroxybenzoyl)glycyl]-beta-D-glucopyranuronic acid	C15H17NO10	[C@H]1(C(O)=O)O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)OC(=O)CNC(C2=C(C=CC=C2)O)=O	salicyluric glucuronide	InChI=1S/C15H17NO10/c17-7-4-2-1-3-6(7)13(22)16-5-8(18)25-15-11(21)9(19)10(20)12(26-15)14(23)24/h1-4,9-12,15,17,19-21H,5H2,(H,16,22)(H,23,24)/t9-,10-,11+,12-,15+/m0/s1	1-O-salicyluroyl-beta-D-glucuronic acid		chebi:15341		formula	C15H17NO10
chebi:128249				N-[[(2R,3R,4S)-1-acetyl-3-[4-(4-fluorophenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylacetamide		CC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=C(C=C2)C3=CC=C(C=C3)F)CN(C)C(=O)C	384.445	VSSLUMFLNCMGMA-BHDDXSALSA-N	InChI=1S/C22H25FN2O3/c1-14(27)24(3)12-20-22(21(13-26)25(20)15(2)28)18-6-4-16(5-7-18)17-8-10-19(23)11-9-17/h4-11,20-22,26H,12-13H2,1-3H3/t20-,21+,22+/m0/s1	C22H25FN2O3				lincs	LSM-39804;	;formula	C22H25FN2O3
chebi:724				11-O-Demethylpradinone II		Cc1cc2[C@H](O)[C@@H](O)c3c(O)c4C(=O)c5c(O)cc(O)cc5C(=O)c4c(O)c3-c2c(O)c1C(O)=O	C24H16O11	480.378	11-O-Demethylpradinone II	WPQNJCYILUYTQH-MBSDFSHPSA-N	InChI=1S/C24H16O11/c1-5-2-7-12(19(29)10(5)24(34)35)13-14(23(33)18(7)28)22(32)16-15(21(13)31)17(27)8-3-6(25)4-9(26)11(8)20(16)30/h2-4,18,23,25-26,28-29,31-33H,1H3,(H,34,35)/t18-,23-/m0/s1		chebi:25830		kegg	C06773;	;knapsack	C00016800;	;formula	C24H16O11
chebi:121777				2-[[2-[(2-hydroxyphenyl)-oxomethoxy]-1-oxoethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester		COC(=O)C1=C(SC2=C1CCCCC2)NC(=O)COC(=O)C3=CC=CC=C3O	IUCLIZICDPQNIF-UHFFFAOYSA-N	C20H21NO6S	InChI=1S/C20H21NO6S/c1-26-20(25)17-13-8-3-2-4-10-15(13)28-18(17)21-16(23)11-27-19(24)12-7-5-6-9-14(12)22/h5-7,9,22H,2-4,8,10-11H2,1H3,(H,21,23)	403.451		chebi:36054		lincs	LSM-33220;	;formula	C20H21NO6S
chebi:9013				Salonitenolide		Salonitenolide	264.317	C15H20O4	C\\C1=C/CC\\C(CO)=C\\[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)C1	InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-13-14(12(17)6-9)10(2)15(18)19-13/h4,7,12-14,16-17H,2-3,5-6,8H2,1H3/b9-4+,11-7-/t12-,13+,14+/m0/s1	BLDTUWFMPJJRPR-PNQYDXICSA-N		chebi:73011		cas	26931-94-2;	;kegg	C09542;	;knapsack	C00003362;	;formula	C15H20O4
chebi:110350				2-[(1R,3S,4aS,9aR)-6-[[(2-fluoroanilino)-oxomethyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-N-(2-phenylethyl)acetamide		C1[C@H](O[C@@H]([C@H]2[C@@H]1C3=C(O2)C=CC(=C3)NC(=O)NC4=CC=CC=C4F)CO)CC(=O)NCCC5=CC=CC=C5	519.565	InChI=1S/C29H30FN3O5/c30-23-8-4-5-9-24(23)33-29(36)32-19-10-11-25-21(14-19)22-15-20(37-26(17-34)28(22)38-25)16-27(35)31-13-12-18-6-2-1-3-7-18/h1-11,14,20,22,26,28,34H,12-13,15-17H2,(H,31,35)(H2,32,33,36)/t20-,22-,26+,28+/m0/s1	C29H30FN3O5	OEYUNRREIFVABF-PWGWJTMSSA-N				lincs	LSM-21799;	;formula	C29H30FN3O5
chebi:75308		chebi:800		19-oxotestosterone		TXNCGXATKOMEQC-KOUJMVCDSA-N	19-oxotestosterone	InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-17,22H,2-9H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1	302.40790	(17beta)-17-hydroxy-3-oxoandrost-4-en-19-al	C19H26O3	[H][C@@]12CCC3=CC(=O)CC[C@]3(C=O)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]		chebi:131565	chebi:47788		pmid	3857612	2317517	2363692;	;kegg	C05295;	;hmdb	HMDB03959;	;formula	C19H26O3;	;reaxys	5980492;	;metacyc	19-OXO-TESTOSTERONE
chebi:28847		chebi:20941		D-fucose		6-deoxy-D-galactose	D-Fuc	164.15648	C6H12O5	D-fucose		chebi:33984		formula	C6H12O5
chebi:77429				1-palmitylglycerone 3-phosphate(2-)		392.46830	KFZPNXQHABIFMZ-UHFFFAOYSA-L	1-hexadecyl-DHAP(2-)	1-hexadecyldihydroxyacetone 3-phosphate(2-)	InChI=1S/C19H39O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-19(20)18-25-26(21,22)23/h2-18H2,1H3,(H2,21,22,23)/p-2	C19H37O6P	CCCCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O	1-O-hexadecylglycerone 3-phosphate	3-(hexadecyloxy)-2-oxopropyl phosphate		chebi:73315		formula	C19H37O6P
chebi:106795				N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide		KOPUKDVKYXJRIR-ZXPXOXBPSA-N	602.806	InChI=1S/C33H54N4O6/c1-22(2)34-33(41)35-27-15-16-29-28(18-27)32(40)37(24(4)21-38)19-23(3)30(42-17-11-10-12-25(5)43-29)20-36(6)31(39)26-13-8-7-9-14-26/h15-16,18,22-26,30,38H,7-14,17,19-21H2,1-6H3,(H2,34,35,41)/t23-,24+,25-,30+/m1/s1	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3	C33H54N4O6		chebi:24995		lincs	LSM-18150;	;formula	C33H54N4O6
chebi:101692				2-[(3S,6aS,8S,10aS)-3-hydroxy-1-[(1-methyl-4-imidazolyl)sulfonyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide		CN1C=C(N=C1)S(=O)(=O)N2C[C@@H](COC[C@@H]3[C@@H]2CC[C@H](O3)CC(=O)NCC4=CC(=CC=C4)F)O	496.554	PSOMVEOYXZFBLO-LWYYNNOASA-N	InChI=1S/C22H29FN4O6S/c1-26-11-22(25-14-26)34(30,31)27-10-17(28)12-32-13-20-19(27)6-5-18(33-20)8-21(29)24-9-15-3-2-4-16(23)7-15/h2-4,7,11,14,17-20,28H,5-6,8-10,12-13H2,1H3,(H,24,29)/t17-,18-,19-,20+/m0/s1	C22H29FN4O6S				lincs	LSM-13055;	;formula	C22H29FN4O6S
chebi:98436				LSM-9815		C[C@@H]1CN(C(=O)C2=CC=CC=C2C3=CC=CC=C3CO[C@H]1CN(C)C(=O)N[C@@H](C)C4=CC=CC=C4)[C@@H](C)CO	C32H39N3O4	InChI=1S/C32H39N3O4/c1-22-18-35(23(2)20-36)31(37)29-17-11-10-16-28(29)27-15-9-8-14-26(27)21-39-30(22)19-34(4)32(38)33-24(3)25-12-6-5-7-13-25/h5-17,22-24,30,36H,18-21H2,1-4H3,(H,33,38)/t22-,23+,24+,30+/m1/s1	VBARFQGDBKSOKL-QAAVFVPKSA-N	529.671				lincs	LSM-9815;	;formula	C32H39N3O4
chebi:47040				lipid A		C94H178N2O25P2	2-deoxy-6-O-(2-deoxy-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphono-3-O-[(3R)-3-(tetradecanoyloxy)tetradecanoyl]-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose	InChI=1S/C94H178N2O25P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(103)115-78(66-60-54-48-42-35-29-23-17-11-5)72-86(105)119-92-88(96-82(101)71-77(65-59-53-47-41-34-28-22-16-10-4)114-83(102)67-61-55-49-43-36-30-24-18-12-6)93(116-79(73-97)90(92)120-122(107,108)109)113-74-80-89(106)91(118-85(104)70-76(99)64-58-52-46-40-33-27-21-15-9-3)87(94(117-80)121-123(110,111)112)95-81(100)69-75(98)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-94,97-99,106H,7-74H2,1-6H3,(H,95,100)(H,96,101)(H2,107,108,109)(H2,110,111,112)/t75-,76-,77-,78-,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-/m1/s1	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(O)(O)=O	1798.36512	GZQKNULLWNGMCW-PWQABINMSA-N		chebi:25051	chebi:87659	chebi:87691		beilstein	4305149;	;formula	C94H178N2O25P2
chebi:110197				10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol		C25H34O	CC12CCC(CC1CCC3C2CCC4(C3CC=C4C5=CC=CC=C5)C)O	350.538	SINAMTXBCYKFDL-UHFFFAOYSA-N	InChI=1S/C25H34O/c1-24-14-12-19(26)16-18(24)8-9-20-22-11-10-21(17-6-4-3-5-7-17)25(22,2)15-13-23(20)24/h3-7,10,18-20,22-23,26H,8-9,11-16H2,1-2H3				lincs	LSM-21646;	;formula	C25H34O
chebi:128491				[(1S)-7-methoxy-2-methylsulfonyl-1'-(4-oxanylmethyl)-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol		COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)CC5CCOCC5)S(=O)(=O)C)CO	449.566	C22H31N3O5S	HUSJGAJZRUEBSA-LJQANCHMSA-N	InChI=1S/C22H31N3O5S/c1-29-16-3-4-17-18(9-16)23-21-19(11-26)25(31(2,27)28)14-22(20(17)21)12-24(13-22)10-15-5-7-30-8-6-15/h3-4,9,15,19,23,26H,5-8,10-14H2,1-2H3/t19-/m1/s1				lincs	LSM-40045;	;formula	C22H31N3O5S
chebi:99194				2-[(2S,4aR,12aR)-8-(ethylsulfonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]acetamide		C29H38N4O6S	570.702	IJWLFSVDDGQQHF-JQHZVFBJSA-N	InChI=1S/C29H38N4O6S/c1-3-40(36,37)31-21-9-12-26-24(15-21)29(35)32(2)25-11-10-23(39-27(25)19-38-26)16-28(34)30-22-13-14-33(18-22)17-20-7-5-4-6-8-20/h4-9,12,15,22-23,25,27,31H,3,10-11,13-14,16-19H2,1-2H3,(H,30,34)/t22-,23+,25-,27+/m1/s1	CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H]3[C@@H](CC[C@H](O3)CC(=O)N[C@@H]4CCN(C4)CC5=CC=CC=C5)N(C2=O)C		chebi:35358		lincs	LSM-10573;	;formula	C29H38N4O6S
chebi:98751				LSM-10130		InChI=1S/C21H24N4O4S/c26-11-13-15-10-24-14(6-3-7-16(24)27)18(25(15)20(29)12-4-1-2-5-12)17(13)19(28)23-21-22-8-9-30-21/h3,6-9,12-13,15,17-18,26H,1-2,4-5,10-11H2,(H,22,23,28)/t13-,15-,17+,18+/m0/s1	428.507	C1CCC(C1)C(=O)N2[C@H]3CN4C(=O)C=CC=C4[C@@H]2[C@@H]([C@H]3CO)C(=O)NC5=NC=CS5	C21H24N4O4S	WZQJIBXYFKEECF-OXXUSNJHSA-N		chebi:46770		lincs	LSM-10130;	;formula	C21H24N4O4S
chebi:67248				4-(3-methylbut-2-enyl)-L-abrine zwitterion		4-dimethylallyl-L-abrine zwitterion	InChI=1S/C17H22N2O2/c1-11(2)7-8-12-5-4-6-14-16(12)13(10-19-14)9-15(18-3)17(20)21/h4-7,10,15,18-19H,8-9H2,1-3H3,(H,20,21)/t15-/m0/s1	4-(3-methylbut-2-enyl)-L-abrine	286.36880	QQMWUGXCTSAHLX-HNNXBMFYSA-N	4-dimethylallyl-L-abrine	C17H22N2O2	C[NH2+][C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C([O-])=O	(2S)-2-(methylazaniumyl)-3-[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]propanoate				metacyc	CPD-12352;	;formula	C17H22N2O2;	;pmid	18678866
chebi:16893		chebi:15100	chebi:23767	chebi:9222		sphinganine 1-phosphate		sphinganine 1-(dihydrogen phosphate)	C18H40NO5P	Sphinganine 1-phosphate	InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1	(2S,3R)-2-amino-3-hydroxyoctadecyl dihydrogen phosphate	CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O	381.48770	Dihydrosphingosine 1-phosphate	dihydrosphingosine-1-phosphate	YHEDRJPUIRMZMP-ZWKOTPCHSA-N		chebi:77068		beilstein	6780476;	;kegg	C01120;	;formula	C18H40NO5P;	;lipid_maps_instance	LMSP01050002;	;cas	19794-97-9;	;reaxys	6780476;	;knapsack	C00007541
chebi:92991				4-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-5-dithiazolimine		QXJVAZJQJDPXQL-UHFFFAOYSA-N	C5H3ClN4OS2	234.689	CC1=NN=C(O1)N=C2C(=NSS2)Cl	InChI=1S/C5H3ClN4OS2/c1-2-8-9-5(11-2)7-4-3(6)10-13-12-4/h1H3				lincs	LSM-3256;	;formula	C5H3ClN4OS2
chebi:116555				N-cyclopentyl-2-[[6-(2-pyridinyl)-3-pyridazinyl]thio]acetamide		314.407	RSSDRQCVHNIBGP-UHFFFAOYSA-N	C16H18N4OS	InChI=1S/C16H18N4OS/c21-15(18-12-5-1-2-6-12)11-22-16-9-8-14(19-20-16)13-7-3-4-10-17-13/h3-4,7-10,12H,1-2,5-6,11H2,(H,18,21)	C1CCC(C1)NC(=O)CSC2=NN=C(C=C2)C3=CC=CC=N3				lincs	LSM-28010;	;formula	C16H18N4OS
chebi:126601				(1S)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide		C24H27FN4O3	OXQZMUJXCMJBAQ-HXUWFJFHSA-N	438.495	COC1=CC2=C(C=C1)C3=C(N2)[C@H](NCC34CCN(CC4)C(=O)NC5=CC=CC=C5F)CO	InChI=1S/C24H27FN4O3/c1-32-15-6-7-16-19(12-15)27-22-20(13-30)26-14-24(21(16)22)8-10-29(11-9-24)23(31)28-18-5-3-2-4-17(18)25/h2-7,12,20,26-27,30H,8-11,13-14H2,1H3,(H,28,31)/t20-/m1/s1				lincs	LSM-38164;	;formula	C24H27FN4O3
chebi:5406				glucoiberin		3-methylsulfinylpropylglucosinolate	3-Methylsulfinylpropyl glucosinolate	InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/t6-,8-,9+,10-,11+,24?/m1/s1	422.47524	beta-D-Glucopyranose, 1-thio-, 1-(4-(methylsulfinyl)-N-(sulfooxy)butanimidate)	C11H20NO10S3	Glucoiberin	PHYYADMVYQURSX-GEINXPCQSA-M	1-S-[4-(methylsulfinyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose	CS(=O)CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O				beilstein	6753605;	;cas	554-88-1;	;kegg	C08411;	;knapsack	C00007343;	;formula	C11H20NO10S3
chebi:62050				6-O-(trans-feruloyl)-beta-D-galactopyranosyl-(1->4)-D-galactopyranose		6-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-beta-D-galactopyranosyl-(1->4)-D-galactopyranose	BMFJVMSODSNMGN-FMEUVLPYSA-N	O-[6-O-(trans-feruloyl)-beta-D-galactopyranosyl]-(1->4)-D-galactopyranose	518.46520	InChI=1S/C22H30O14/c1-32-11-6-9(2-4-10(11)24)3-5-14(25)33-8-13-15(26)16(27)19(30)22(35-13)36-20-12(7-23)34-21(31)18(29)17(20)28/h2-6,12-13,15-24,26-31H,7-8H2,1H3/b5-3+/t12-,13-,15+,16+,17-,18-,19-,20+,21?,22+/m1/s1	COc1cc(\\C=C\\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)ccc1O	C22H30O14	Gal2F	4-O-{6-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-beta-D-galactopyranosyl}-D-galactopyranose				pmid	7805051	15221383;	;formula	C22H30O14;	;reaxys	7085815
chebi:77433				alpha-(4-hydroxyphenyl)-N-tert-butylnitrone		CC(C)(C)[N+](\\[O-])=C\\c1ccc(O)cc1	4-hydroxyphenyl-N-tert-butylnitrone	InChI=1S/C11H15NO2/c1-11(2,3)12(14)8-9-4-6-10(13)7-5-9/h4-8,13H,1-3H3/b12-8-	C11H15NO2	4-{[tert-butyl(oxido)-lambda(5)-azanylidene]methyl}phenol	4-OH-PBN	PSYHRZCRICXGJJ-WQLSENKSSA-N	193.24230		chebi:77477		pmid	19886748	16420025	18631321	12527695	15283300;	;formula	C11H15NO2;	;reaxys	4246344
chebi:127930				[(8S,9S,10R)-6-methyl-9-[4-(3-pyridinyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol		GSJJFAJNRQOVCP-HKBOAZHASA-N	InChI=1S/C21H27N3O/c1-23-11-2-3-12-24-19(14-23)21(20(24)15-25)17-8-6-16(7-9-17)18-5-4-10-22-13-18/h4-10,13,19-21,25H,2-3,11-12,14-15H2,1H3/t19-,20+,21+/m1/s1	CN1CCCCN2[C@H](C1)[C@@H]([C@@H]2CO)C3=CC=C(C=C3)C4=CN=CC=C4	C21H27N3O	337.459				lincs	LSM-39486;	;formula	C21H27N3O
chebi:38843				pirimiphos-methyl		305.33400	C11H20N3O3PS	InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3	Pyrimiphos methyl	Pirimifosmethyl	Pirimiphosmethyl	O-[2-(diethylamino)-6-methylpyrimidin-4-yl] O,O-dimethyl thiophosphate	QHOQHJPRIBSPCY-UHFFFAOYSA-N	CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1	Pirimiphos methyl	O-[2-(diethylamino)-6-methylpyrimidin-4-yl] O,O-dimethyl phosphorothioate				wikipedia	Pirimiphos-methyl;	;cas	29232-93-7;	;kegg	C18403;	;formula	C11H20N3O3PS;	;beilstein	755726;	;pmid	24476070	24711991	23343221	24685163;	;reaxys	755726
chebi:108239				3-[[2-(2-chloro-4-fluorophenoxy)-1-oxoethyl]amino]-2-thiophenecarboxylic acid methyl ester		COC(=O)C1=C(C=CS1)NC(=O)COC2=C(C=C(C=C2)F)Cl	InChI=1S/C14H11ClFNO4S/c1-20-14(19)13-10(4-5-22-13)17-12(18)7-21-11-3-2-8(16)6-9(11)15/h2-6H,7H2,1H3,(H,17,18)	C14H11ClFNO4S	343.759	HYOFEFOGCYEUEZ-UHFFFAOYSA-N		chebi:48436		lincs	LSM-19616;	;formula	C14H11ClFNO4S
chebi:121448				N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-methyl-4-(4-methylphenyl)-2,5-dioxo-1-imidazolidinyl]acetamide		InChI=1S/C27H24N4O3S/c1-16-4-9-19(10-5-16)27(3)25(33)31(26(34)30-27)15-23(32)28-20-11-7-18(8-12-20)24-29-21-13-6-17(2)14-22(21)35-24/h4-14H,15H2,1-3H3,(H,28,32)(H,30,34)	CC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CC(=O)NC3=CC=C(C=C3)C4=NC5=C(S4)C=C(C=C5)C)C	YMUSBZHQXYCJLW-UHFFFAOYSA-N	484.572	C27H24N4O3S				lincs	LSM-32891;	;formula	C27H24N4O3S
chebi:2149				5beta-cyprinol sulfate		[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(CO)COS(O)(=O)=O	5beta-Cyprinolsulfate	532.73122	3alpha,7alpha,12alpha,26-tetrahydroxy-5beta-cholestan-27-yl hydrogen sulfate	KAOLEMQCYWHOJQ-SWNQZQHISA-N	InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1	C27H48O8S		chebi:36835	chebi:16158		kegg	C05468;	;formula	C27H48O8S;	;lipid_maps_instance	LMST05020004
chebi:61519				D-psicose 6-phosphate(2-)		C6H11O9P	D-allulose 6-phosphate(2-)	258.11990	D-allulose 6-phosphate	InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5+,6-/m1/s1	GSXOAOHZAIYLCY-NGJCXOISSA-L	6-O-phosphonato-D-psicose	D-allulose 6-phosphate dianion	D-psicose 6-phosphate	D-psicose 6-phosphate dianion	OCC(=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O				metacyc	D-ALLULOSE-6-PHOSPHATE;	;formula	C6H11O9P
chebi:66571				leucisterol		RFCDBEXZIQZKRG-WSCQTVFPSA-N	C29H48O2	428.69020	InChI=1S/C29H48O2/c1-7-20(19(2)3)12-17-29(6,31)26-11-10-24-23-9-8-21-18-22(30)13-15-27(21,4)25(23)14-16-28(24,26)5/h8,12,17,19-20,22-26,30-31H,7,9-11,13-16,18H2,1-6H3/b17-12+/t20-,22+,23+,24+,25+,26+,27+,28+,29+/m1/s1	[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@@](C)(O)\\C=C\\[C@@H](CC)C(C)C	(3beta,22E)-stigmasta-5,22-diene-3,20-diol		chebi:35348	chebi:26878		pmid	18787788;	;formula	C29H48O2
chebi:107348				5-bromo-2-thiophenecarboxylic acid 1,3-benzothiazol-2-ylmethyl ester		354.244	QCJNVVVGENRLKK-UHFFFAOYSA-N	InChI=1S/C13H8BrNO2S2/c14-11-6-5-10(18-11)13(16)17-7-12-15-8-3-1-2-4-9(8)19-12/h1-6H,7H2	C13H8BrNO2S2	C1=CC=C2C(=C1)N=C(S2)COC(=O)C3=CC=C(S3)Br				lincs	LSM-18702;	;formula	C13H8BrNO2S2
chebi:91998				7-hydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-2-one		InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15?/m1/s1	XHCADAYNFIFUHF-GSZWNOCJSA-N	C1=CC(=O)OC2=CC(=C(C=C21)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O	340.283	C15H16O9				lincs	LSM-1968;	;formula	C15H16O9
chebi:108139				1-(4-methoxyphenyl)-N-(2-oxolanylmethyl)-4-pyrazolo[3,4-d]pyrimidinamine		TWVZCOKLWZPBHA-UHFFFAOYSA-N	COC1=CC=C(C=C1)N2C3=C(C=N2)C(=NC=N3)NCC4CCCO4	InChI=1S/C17H19N5O2/c1-23-13-6-4-12(5-7-13)22-17-15(10-21-22)16(19-11-20-17)18-9-14-3-2-8-24-14/h4-7,10-11,14H,2-3,8-9H2,1H3,(H,18,19,20)	325.366	C17H19N5O2				lincs	LSM-19516;	;formula	C17H19N5O2
chebi:90678				4-\{2-[4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl]-2-oxoethyl\}piperidine-1-carboxamide		C27H31Br2ClN4O2	DHMTURDWPRKSOA-UHFFFAOYSA-N	C=12CCC=3C=C(C=C(C3C(C1N=CC(=C2)Br)C4CCN(CC4)C(=O)CC5CCN(CC5)C(N)=O)Br)Cl	638.822	InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)	4-{2-[4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl]-2-oxoethyl}piperidine-1-carboxamide				formula	C27H31Br2ClN4O2
chebi:73692				Trp-Asp-Ser		C18H22N4O7	406.38990	WDS	LTLBNCDNXQCOLB-UBHSHLNASA-N	L-Trp-L-Asp-L-Ser	L-tryptophyl-L-alpha-aspartyl-L-serine	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(O)=O	W-D-S	InChI=1S/C18H22N4O7/c19-11(5-9-7-20-12-4-2-1-3-10(9)12)16(26)21-13(6-15(24)25)17(27)22-14(8-23)18(28)29/h1-4,7,11,13-14,20,23H,5-6,8,19H2,(H,21,26)(H,22,27)(H,24,25)(H,28,29)/t11-,13-,14-/m0/s1		chebi:47923		formula	C18H22N4O7
chebi:79913				17beta-Hydroxy-4-methylandrost-4-en-3-one		4-Methyltestosterone	InChI=1S/C20H30O2/c1-12-14-5-4-13-15-6-7-18(22)20(15,3)10-8-16(13)19(14,2)11-9-17(12)21/h13,15-16,18,22H,4-11H2,1-3H3/t13-,15-,16-,18-,19-,20-/m0/s1	CC1=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O	RSOKUNXLBOCFIH-INAMJSSCSA-N	302.45100	C20H30O2				kegg	C15412;	;formula	C20H30O2
chebi:92590				1-(4-methoxyphenyl)-N-(1-naphthalenylmethyl)methanamine		277.361	C19H19NO	COC1=CC=C(C=C1)CNCC2=CC=CC3=CC=CC=C32	InChI=1S/C19H19NO/c1-21-18-11-9-15(10-12-18)13-20-14-17-7-4-6-16-5-2-3-8-19(16)17/h2-12,20H,13-14H2,1H3	GIFYKGIODMXYNT-UHFFFAOYSA-N				lincs	LSM-2737;	;formula	C19H19NO
chebi:48319				5-propylideneisolongifolane		5-propylidene-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undecane	246.43080	PIEYHLVIMBTYAN-OCNADWHYSA-N	InChI=1S/C18H30/c1-6-7-13-8-10-16(2,3)18-11-9-14(12-18)17(4,5)15(13)18/h7,14-15H,6,8-12H2,1-5H3/b13-7+/t14-,15?,18-/m0/s1	(1S,5E,8S)-2,2,7,7-tetramethyl-5-propylidenetricyclo[6.2.1.0(1,6)]undecane	C18H30	CC\\C=C1/CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13				patent	WO2007030963;	;formula	C18H30
chebi:21143				Fe8S7 iron-sulfur cluster		[8Fe-7S] cluster	735.34500	Fe8S9R7	[*][S]1[Fe]2[S]3[Fe]([*])([*])[S]4[Fe]3([*])[S]2[Fe]42[S]([*])[Fe]34[S]5[Fe]6([*])[S]7[Fe]5([*])S23[Fe]17[S]46				formula	Fe8S9R7
chebi:108340				1-[4-(3-chlorophenyl)-1-piperazinyl]-2-phenyl-1-butanone		GPVLHZKWWXNMLG-UHFFFAOYSA-N	InChI=1S/C20H23ClN2O/c1-2-19(16-7-4-3-5-8-16)20(24)23-13-11-22(12-14-23)18-10-6-9-17(21)15-18/h3-10,15,19H,2,11-14H2,1H3	CCC(C1=CC=CC=C1)C(=O)N2CCN(CC2)C3=CC(=CC=C3)Cl	C20H23ClN2O	342.863				lincs	LSM-19716;	;formula	C20H23ClN2O
chebi:73804				Gly-Asp		glycyl-L-aspartic acid	190.15400	GD	C6H10N2O5	NCC(=O)N[C@@H](CC(O)=O)C(O)=O	glycylaspartic acid	InChI=1S/C6H10N2O5/c7-2-4(9)8-3(6(12)13)1-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1	SCCPDJAQCXWPTF-VKHMYHEASA-N	Gly-L-Asp	N-Glycyl-L-aspartic acid		chebi:46761		cas	4685-12-5;	;hmdb	HMDB28837;	;metacyc	CPD-13406;	;formula	C6H10N2O5;	;reaxys	1727387
chebi:48347				triclocarban		Cutisan	C13H9Cl3N2O	triclocarbanum	315.58200	ICUTUKXCWQYESQ-UHFFFAOYSA-N	1-(3',4'-dichlorophenyl)-3-(4'-chlorophenyl)urea	N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea	3,4,4'-trichloro carbanilide	Nobacter	triclocarban	InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)	3,4,4'-trichlorocarbanilide	1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea	TCC	3,4,4'-trichlorodiphenylurea	Solubacter	Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1		chebi:23697		wikipedia	Triclocarban;	;cas	101-20-2;	;kegg	D06223;	;formula	C13H9Cl3N2O;	;beilstein	2814890;	;patent	US2818390	GB769273;	;pmid	24464075	18048496	24461429	24562054;	;reaxys	2814890
chebi:108602				7-hydroxy-3-(2-methoxyphenyl)-1-benzopyran-4-one		268.265	InChI=1S/C16H12O4/c1-19-14-5-3-2-4-11(14)13-9-20-15-8-10(17)6-7-12(15)16(13)18/h2-9,17H,1H3	COC1=CC=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O	C16H12O4	AHLHZSCENKUUSF-UHFFFAOYSA-N		chebi:38757		lincs	LSM-19992;	;formula	C16H12O4
chebi:113743				1-[[(2S,3S)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea		DYMIOMKCTZAAFH-CUVVAGTFSA-N	C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F)[C@@H](C)CO	619.676	InChI=1S/C31H40F3N5O5/c1-19-16-39(20(2)18-40)28(41)24-10-7-11-25(37-29(42)35-22-8-5-4-6-9-22)27(24)44-26(19)17-38(3)30(43)36-23-14-12-21(13-15-23)31(32,33)34/h7,10-15,19-20,22,26,40H,4-6,8-9,16-18H2,1-3H3,(H,36,43)(H2,35,37,42)/t19-,20-,26+/m0/s1	C31H40F3N5O5				lincs	LSM-25175;	;formula	C31H40F3N5O5
chebi:129852				(2S,3R)-N-cyclopentyl-2-(hydroxymethyl)-6-(2-methoxy-1-oxoethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-1-carboxamide		InChI=1S/C21H29N3O4/c1-28-12-18(26)23-13-21(14-23)19(15-7-3-2-4-8-15)17(11-25)24(21)20(27)22-16-9-5-6-10-16/h2-4,7-8,16-17,19,25H,5-6,9-14H2,1H3,(H,22,27)/t17-,19-/m1/s1	C21H29N3O4	UVTCAZPAFBBAKN-IEBWSBKVSA-N	387.473	COCC(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)NC3CCCC3)CO)C4=CC=CC=C4				lincs	LSM-41403;	;formula	C21H29N3O4
chebi:3515				cefuroxime		C16H16N4O8S	InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1	cefuroximo	JFPVXVDWJQMJEE-IZRZKJBUSA-N	Cefuroxim	3-[(carbamoyloxy)methyl]-7beta-[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido]-3,4-didehydrocepham-4-carboxylic acid	cefuroximum	(6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-furan-2-yl-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	424.38640	cefuroxime	[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1ccco1)C(O)=O	Cephuroxime	Sharox	Cefuroxime	Zinacef Danmark		chebi:36816	chebi:28084		wikipedia	Cefuroxime;	;kegg	C06894	D00262;	;formula	C16H16N4O8S;	;drugbank	DB01112;	;cas	55268-75-2;	;patent	US4267320	DE2706413	DE2439880	US3974153;	;pmid	11322179	18931469	21425867	18795089	12141712	12235459	17261579	17676080	18611587	19411164	17366015	17113884	16341950	12833570	11168076	19069618	14658923	15828440	12898829	19142482	15052582	18208759	17111749	11581233;	;metacyc	CPD0-2069;	;reaxys	5783190
chebi:20502				5,10-methylenetetrahydrofolic acid		Nc1nc2NCC3CN(CN3c2c(=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O	457.44020	QYNUQALWYRSVHF-ABLWVSNPSA-N	N-{4-[3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamic acid	C20H23N7O6	InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12?,13-/m0/s1		chebi:25297	chebi:22702		beilstein	72305;	;formula	C20H23N7O6
chebi:48796		chebi:48794	chebi:35234		iron-sulfur-molybdenum cluster		FE-MO-S CLUSTER	UZRXIPMKRKMLQF-UHFFFAOYSA-N	Fe7MoS9 cluster	775.44900	S1[Fe]2[S]3[Fe]4S[Fe]5[S]6[Fe]1[S]1[Fe](S[Fe]7[S]2[Fe]3[S]47)[S]5[Mo]61	molybdenum-iron-sulfur	Fe7MoS9	InChI=1S/7Fe.Mo.9S				pdbechem	CFM;	;come	MOL000081;	;formula	775.44900	Fe7MoS9
chebi:21338				aldehydo-L-iduronate		InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1	C6H9O7	193.13200	O[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O	L-iduronate	IAJILQKETJEXLJ-SKNVOMKLSA-M		chebi:33820		formula	C6H9O7
chebi:110631				N-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide		SPZGDJFWGCVUSP-XVTZWQNCSA-N	485.549	C26H32FN3O5	C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C	InChI=1S/C26H32FN3O5/c1-16-13-30(18(3)31)17(2)15-35-23-11-10-21(28-25(32)19-6-8-20(27)9-7-19)12-22(23)26(33)29(4)14-24(16)34-5/h6-12,16-17,24H,13-15H2,1-5H3,(H,28,32)/t16-,17+,24-/m1/s1		chebi:24995		lincs	LSM-22076;	;formula	C26H32FN3O5
chebi:39314				beta-cyfluthrin		C22H18Cl2FNO3		chebi:4034		formula	C22H18Cl2FNO3
chebi:94131				1-(4,6-dimethoxy-2-pyrimidinyl)-3-(2-methoxyethyl)thiourea		InChI=1S/C10H16N4O3S/c1-15-5-4-11-10(18)14-9-12-7(16-2)6-8(13-9)17-3/h6H,4-5H2,1-3H3,(H2,11,12,13,14,18)	COCCNC(=S)NC1=NC(=CC(=N1)OC)OC	C10H16N4O3S	272.326	JXNRYUHBNBPZGP-UHFFFAOYSA-N		chebi:35618		lincs	LSM-4742;	;formula	C10H16N4O3S
chebi:82363				N-nitrososarcosine		118.09130	C3H6N2O3	N-methyl-N-(carboxymethyl)nitrosamine	InChI=1S/C3H6N2O3/c1-5(4-8)2-3(6)7/h2H2,1H3,(H,6,7)	CN(CC(O)=O)N=O	N-nitrosomethylglycine	[methyl(nitroso)amino]acetic acid	Nitroso sarkosin	N-methyl-N-nitrosoglycine	HJMPSKKJHVWPBK-UHFFFAOYSA-N		chebi:35803		cas	13256-22-9;	;kegg	C19286;	;pmid	15328587	21860517	680690	264875	21089938;	;formula	C3H6N2O3
chebi:36648				3-ethoxybenzoate		InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)/p-1	165.16596	C9H9O3	DTFQMPQJMDEWKJ-UHFFFAOYSA-M	3-ethoxybenzoate	3-Ethoxybenzoate	CCOc1cccc(c1)C([O-])=O		chebi:23983		kegg	C02363;	;formula	C9H9O3
chebi:117611				N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide		561.735	C29H43N3O6S	C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C	InChI=1S/C29H43N3O6S/c1-21-18-32(22(2)20-33)29(34)26-17-24(30-39(35,36)25-12-7-6-8-13-25)14-15-27(26)38-23(3)11-9-10-16-37-28(21)19-31(4)5/h6-8,12-15,17,21-23,28,30,33H,9-11,16,18-20H2,1-5H3/t21-,22-,23-,28+/m1/s1	DKJIIKWCTXJSNY-IZXSZHORSA-N		chebi:24995		lincs	LSM-29060;	;formula	C29H43N3O6S
[Relationships]
chebi:17189	is_conjugate_acid_of	chebi:58044
chebi:133121	is_conjugate_base_of	chebi:133119
chebi:18205	is_conjugate_acid_of	chebi:58409
chebi:84925	is_conjugate_acid_of	chebi:83916
chebi:33017	is_conjugate_base_of	chebi:29888
chebi:72756	is_conjugate_base_of	chebi:72797
chebi:28147	is_conjugate_base_of	chebi:58552
chebi:18261	is_conjugate_acid_of	chebi:11892
chebi:16504	is_conjugate_acid_of	chebi:59513
chebi:58483	is_conjugate_base_of	chebi:18425
chebi:76374	is_conjugate_base_of	chebi:76454
chebi:64463	is_conjugate_base_of	chebi:64464
chebi:77136	is_conjugate_base_of	chebi:77271
chebi:58416	is_conjugate_base_of	chebi:18230
chebi:46870	is_conjugate_base_of	chebi:46865
chebi:58885	is_conjugate_base_of	chebi:46229
chebi:48311	is_conjugate_base_of	chebi:47381
chebi:11010	is_conjugate_acid_of	chebi:57254
chebi:16171	is_conjugate_acid_of	chebi:14649
chebi:57937	is_conjugate_base_of	chebi:16886
chebi:36077	is_tautomer_of	chebi:68431
chebi:32624	is_conjugate_acid_of	chebi:28225
chebi:73971	is_conjugate_base_of	chebi:73937
chebi:100148	is_conjugate_acid_of	chebi:87985
chebi:59971	is_conjugate_base_of	chebi:59969
chebi:73126	is_tautomer_of	chebi:73006
chebi:15407	is_conjugate_base_of	chebi:57295
chebi:30611	is_conjugate_base_of	chebi:50374
chebi:15594	is_conjugate_base_of	chebi:30850
chebi:65166	is_conjugate_base_of	chebi:60414
chebi:50613	is_conjugate_acid_of	chebi:73709
chebi:86521	is_conjugate_base_of	chebi:44089
chebi:90772	is_conjugate_base_of	chebi:90996
chebi:63778	is_conjugate_acid_of	chebi:63680
chebi:36269	is_conjugate_base_of	chebi:36268
chebi:73205	is_conjugate_acid_of	chebi:72829
chebi:87339	is_conjugate_acid_of	chebi:87095
chebi:46893	is_tautomer_of	chebi:46892
chebi:71306	is_conjugate_acid_of	chebi:71302
chebi:22908	is_conjugate_base_of	chebi:29255
chebi:28973	is_conjugate_base_of	chebi:90700
chebi:131949	is_conjugate_acid_of	chebi:111523
chebi:67211	is_conjugate_base_of	chebi:67241
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